smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2)c1ccc(OC(F)(F)F)cc1 720851 XQKJFKNPWYURCU-AEFFLSMTSA-N 484.400 5.719 0 40 JKAB COc1ccc(O[C@@H]2C(=O)N(c3ccc(C)c(Cl)c3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 729381 DFNXPNJTCPGUHH-RPWUZVMVSA-N 453.922 5.210 0 40 JKAB Cc1cccc(NCc2n[nH]c(SCC(=O)N(c3ccccc3)c3ccc4ccccc4c3)n2)c1 863276 HBWYHDBDLLRSBB-UHFFFAOYSA-N 479.609 6.335 0 40 JKAB CC1(C)C[C@]2(C[C@H](c3ccccc3)c3ccc(OC(=O)c4ccccc4)cc3O2)NC(=S)N1 881822 NYJJFHMASJKIOR-AJTFRIOCSA-N 458.583 5.163 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)cc1OC 890860 HABQWKFMVZPZPF-UHFFFAOYSA-N 467.444 5.050 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cc1cccs1 922083 JARRGNJTLGJUEI-AREMUKBSSA-N 464.606 5.649 0 40 JKAB Cc1ccc2nc(C3CCN(CC(=O)N4c5ccccc5CCc5ccccc54)CC3)[nH]c2c1 1335242 AIRMJUKOURBZIN-UHFFFAOYSA-N 450.586 5.514 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2ccco2)c1 1341637 XZVUEEYDJCEFHM-HSZRJFAPSA-N 452.576 5.182 0 40 JKAB CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1ccccc1-c1ccccc1 1353724 IYNIAUVMAKNSAT-UHFFFAOYSA-N 481.527 6.054 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1nn(-c2ccccc2)ccc1=O 1394415 LIOAXJASPFPCTE-UHFFFAOYSA-N 458.374 5.110 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1 1396442 JPPOJDCLGFQNFH-UHFFFAOYSA-N 455.263 5.152 0 40 JKAB Cc1cc(N)c2cc(NC(=O)CCCCCCCC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 1848340 MEZGREBLRWSMHB-UHFFFAOYSA-N 498.631 5.872 0 40 JKAB CCCCCCc1cc2c3c(c(=O)oc2cc1OCc1cccc(C(F)(F)F)c1)CCCC3 1902794 MHBLTCYAJVIZAR-UHFFFAOYSA-N 458.520 7.392 0 40 JKAB CCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c3ccccc3n2)cc1 2106059 LVLRLICEFMMMHD-QGZVFWFLSA-N 483.637 6.392 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)CC2CCCCC2)cc1OC 2115323 BZCPWLZDNZQEKC-UHFFFAOYSA-N 478.589 5.769 0 40 JKAB biogenic Cc1cc(C(C)(C)C)cc(C)c1CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 2186145 SORUCWUFQYOWMX-UHFFFAOYSA-N 478.658 7.894 0 40 JKAB O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1cccc(C(F)(F)F)c1 2194992 CFULWBACNQDHFC-UHFFFAOYSA-N 457.839 5.374 0 40 JKAB aggregator Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc(OCc5ccccc5)cc4)c23)cc1 2233108 FHKJNLRIUGOJNY-UHFFFAOYSA-N 497.645 6.977 0 40 JKAB CCn1c2ccccc2c2cc(-n3c(-c4ccc(C(C)(C)C)cc4)nc4nc5ccccc5nc43)ccc21 2252749 QMNKQVGPYGNVAF-UHFFFAOYSA-N 495.630 8.061 0 40 JKAB Clc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCc4ccccc4C3)n2)cc1 2295081 AEVVPNCHLUBTNP-UHFFFAOYSA-N 463.372 6.228 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 2354371 CYQACIMDFOPDEV-UHFFFAOYSA-N 499.379 5.701 0 40 JKAB Cc1nn(-c2ccccc2)c(NC(=O)c2ccc(Br)cc2)c(-c2ccccc2)c1=O 2365494 JNVUKFSPCYRIEJ-UHFFFAOYSA-N 460.331 5.223 0 40 JKAB C/C=C/c1ccc(OCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(OC)c1 2429942 VVSGMAACUOUKOJ-XVNBXDOJSA-N 460.961 6.228 0 40 JKAB COc1cc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)ccc1OCC(C)C 2439314 BRCBJGMWULDCTJ-IBVKSMDESA-N 491.584 5.177 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(C)cc1 2442515 ODXQPPKYHPZPHL-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB COc1ccc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2cccc(F)c2)CCCN5CCC4)cc1 2686910 HXNURHQVFFCNSR-OVXWJCGASA-N 483.543 5.764 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)COc2ccccc2Cl)sc2c1CCCCCCCCCC2 2759684 HRBSOMHYAYMNBD-UHFFFAOYSA-N 492.081 7.204 0 40 JKAB CCOc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)cc1 3012025 UPKIYNZMASEJBB-MJGOQNOKSA-N 464.875 5.848 0 40 JKAB Cc1c(C(=O)c2ccc(Cl)c(Cl)c2)oc2c(Br)cc(Br)cc12 3134522 LIXRWQJPYSEXQI-UHFFFAOYSA-N 462.952 6.804 0 40 JKAB Cc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc3ccccc3c2)C(Cl)(Cl)Cl)c1 3142225 GKZMLFBGXTXFBR-LJQANCHMSA-N 466.821 5.561 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cnc2ccccc21)c1cccc(Oc2ccccc2)c1 3305560 GQZRGNRDYRKVNF-UHFFFAOYSA-N 473.454 7.089 0 40 JKAB COc1cc(C(=O)Oc2cc(C)nn2Cc2ccc(Cl)cc2Cl)ccc1OC(F)F 3348784 VVCZNYSNTZJWGU-UHFFFAOYSA-N 457.260 5.376 0 40 JKAB Cc1cc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)n2C[C@H]2CCCO2)no1 3350068 GHNHYCPQTXKSCJ-OAQYLSRUSA-N 474.586 5.423 0 40 JKAB O=C(COC(=O)Cc1ccc(-c2ccccc2)cc1)Nc1cc(Cl)ccc1Oc1ccccc1 3379007 TUPBCIKDMHQQPE-UHFFFAOYSA-N 471.940 6.524 0 40 JKAB COc1ccc(-c2nnc(SCc3cc(F)cc4c3O[C@H](c3ccccc3)OC4)o2)cc1OC 3410837 YHDZVSNQTKUMIG-XMMPIXPASA-N 480.517 5.793 0 40 JKAB Cc1csc(N(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2ccccc2)n1 3554695 KGFOCZHNOFCQKL-QHCPKHFHSA-N 467.550 5.024 0 40 JKAB CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1 3633918 WBAGPOINCJTARW-UHFFFAOYSA-N 469.607 5.493 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 3656109 NNPVZNBYGZGRKO-DEOSSOPVSA-N 475.928 5.605 0 40 JKAB Fc1ccc(CSc2nnc(SCc3ccc(F)c4ccccc34)s2)c2ccccc12 3668179 LQVRJPXVEQSMOY-UHFFFAOYSA-N 466.603 7.707 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2C1 3947449 MIJYXULNPSFWEK-CFLIZBJSSA-N 456.711 7.234 0 40 JKAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)CCC(=O)O)cc2c1 4112640 MJDPNQCBCPLHFV-JOCHJYFZSA-N 465.937 5.138 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 4178323 VOYNULGGQDAYBA-WHOFMZINSA-N 498.619 7.011 0 40 JKAB biogenic O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)S[C@@H](c2ccccc2)C[C@@]1(O)c1ccccc1 5495832 FYUJQPOIMOOAFC-SHHHLKPLSA-N 450.603 6.993 0 40 JKAB CC(C)(C)c1cc([C@@H](c2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)cc(C(C)(C)C)c1O 6143155 NUNBBMQIIVBESY-XMMPIXPASA-N 472.581 6.685 0 40 JKAB biogenic CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2)cc1 6348634 RVKRPDDAWREFJD-RUZDIDTESA-N 479.602 5.037 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)sc2c1CC[C@H](C)C2 6599741 QUYDNQIYKQTEPU-ZDUSSCGKSA-N 457.983 5.449 0 40 JKAB CCc1sc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)nc1-c1ccc2c(c1)CCCC2 6821715 FITSZFOYPFKCKM-UHFFFAOYSA-N 464.974 6.263 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)ccc2OC)cc1 8718988 HJUCOBMKJNMIDZ-UHFFFAOYSA-N 488.565 5.424 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)ccc2OC)cc1 8720243 UXLGRLGPMQAVIU-UHFFFAOYSA-N 488.565 5.424 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3cccc(SC)c3)C2)nc2ccccc21 8758234 KUXUSTVPYXEBBA-IBGZPJMESA-N 473.598 5.366 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3cc(=O)oc4ccc(C(C)C)cc34)oc3ccccc23)cc1 8764839 RDRFLPMXESKXEL-UHFFFAOYSA-N 453.494 6.591 0 40 JKAB biogenic O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 8781086 UIRYUPABBKPXHF-UHFFFAOYSA-N 486.623 6.262 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 8831910 HPGMKDYQTWQBGT-UHFFFAOYSA-N 463.320 6.972 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(Br)c4)o2)N3)C1 8923477 SCFNSRUARHMBAT-FQEVSTJZSA-N 472.408 5.966 0 40 JKAB COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NNC(C)(C)C(O)=N1 8951321 ITLGCHVZWRRACZ-UHFFFAOYSA-N 494.689 5.139 0 40 JKAB Cc1cccc(-n2c(SCC(=O)NCc3ccccc3)nc3c(c2=O)[C@@H]2CCCC[C@H]2S3)c1 9232047 VXTBPHONFLALME-NHCUHLMSSA-N 477.655 5.081 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1 9237130 PLGIDHSILQJMPL-VXKWHMMOSA-N 476.005 5.613 0 40 JKAB CCOc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1ccc(C)c(Cl)c1 9250202 OASCOMLLABOJFL-UHFFFAOYSA-N 484.021 6.042 0 40 JKAB CCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCc3ccc(F)cc3Cl)cc2O)cc1 9280901 XVMWNLPUGYEIJF-UHFFFAOYSA-N 482.895 6.123 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2cccc(C)c2)cc1 9307498 NAQUMXYTEZXWED-UHFFFAOYSA-N 496.995 6.165 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccccc2Cl)cc1 9308340 RAUPFUGBHIIIML-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CCOc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)cc1 9360247 NTXNCXQXDTZWBF-UHFFFAOYSA-N 468.597 6.380 0 40 JKAB Cc1cccc(-n2c(SCc3cn4c(C)cc(C)nc4n3)nnc2-c2c[nH]c3ccccc23)c1 9373348 NEMJHOKYUQLRMS-UHFFFAOYSA-N 465.586 5.676 0 40 JKAB COc1ccc([C@@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9451648 DZHRGOWOZHZNEK-GOSISDBHSA-N 457.269 5.155 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3cccc(Cl)c3)[C@@H]2C1=O 9460864 DARZNMVGTHKPQI-BDTNDASRSA-N 453.325 5.353 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 9461914 RHXDOPZPNWALPV-UHFFFAOYSA-N 489.641 5.428 0 40 JKAB Cc1cc(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2c1 9499155 LAURNTXINAEBEY-UHFFFAOYSA-N 489.324 8.097 0 40 JKAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N(C2CCCCC2)C2CCCCC2)C1=O 9507749 TXMJPTKBRBAUKS-DEOSSOPVSA-N 480.436 5.254 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H]2CCC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)c1C 9602623 DWZHODAPXZXIRK-FNZWTVRRSA-N 492.597 5.114 0 40 JKAB COc1ccc2c(C)c(CCC(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)c(=O)oc2c1 9722467 RKAKFFDCIONFHB-IBGZPJMESA-N 484.552 5.172 0 40 JKAB COc1ccc(-n2c(C)nnc2SCC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)cc1 9788958 SYTCKRQCJYERBL-GOSISDBHSA-N 458.587 5.221 0 40 JKAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(-c2ccc3nnc(-c4ccncc4)n3n2)cc1 9829201 INSAKAUFABYBCU-UHFFFAOYSA-N 489.564 5.538 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)CC2)cc1 9892178 FBFMEJFGUKFQTL-UHFFFAOYSA-N 468.384 5.517 0 40 JKAB C[C@H](Nc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1)C(=O)Nc1ccc(Cl)cc1 9908119 ICBZAKXDUOEICJ-AWEZNQCLSA-N 495.921 5.730 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCC(OCc4ccccc4)CC3)c3ccccc3n2)cc1 9909534 NZZHDWAMAYCEKW-UHFFFAOYSA-N 452.554 5.732 0 40 JKAB CC(=O)N1CCc2c(sc3nc(SCc4cccc(Cl)c4)n(-c4ccccc4)c(=O)c23)C1 9939379 JRXFYMACYXTDGX-UHFFFAOYSA-N 482.030 5.298 0 40 JKAB COCC(=O)n1nc(NCc2cccc3ccccc23)nc1NCc1cccc2ccccc12 9948709 IMJQDDSCTYQEQT-UHFFFAOYSA-N 451.530 5.095 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)N(Cc1ccccc1)c1nc2ccc(F)cc2s1 10219039 LEINNVSVVIOQPJ-UHFFFAOYSA-N 486.565 5.362 0 40 JKAB CCCCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(C(C)C)C(C)C)CC2=O)cc1 12062221 XHCSWECRRFNWIE-QHCPKHFHSA-N 474.649 5.545 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 12193370 IUYDIZTZGITFJC-NAKRPHOHSA-N 458.558 6.125 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)sc2c1CC[C@@H](C)C2 12273863 QUUUROHMOGNVHO-ZHRRBRCNSA-N 489.593 5.756 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cccc(Oc2ccccc2)c1 12289295 VEOSZGXXUOCBSH-XMMPIXPASA-N 453.502 5.007 0 40 JKAB Cc1sc(NC(=O)CCS(=O)(=O)c2ccccc2)c(-c2nc3ccccc3s2)c1C 12361209 RDINUVOYQYUUBM-UHFFFAOYSA-N 456.614 5.444 0 40 JKAB CCOc1cc(C2N(c3ccc(C)cc3)CCN2c2ccc(C)cc2)ccc1OCc1ccccc1F 12411631 XUDLJLYEVDLKCB-UHFFFAOYSA-N 496.626 7.446 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1NC(=O)[C@@H](CC)Oc1ccc(C)cc1 12418486 HBRHXKABRFNQQE-WMPKNSHKSA-N 460.574 5.896 0 40 JKAB Cn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\c1ccc(Oc2ccccc2)cc1 12428221 VDLWJVSSBPNKCO-RQZHXJHFSA-N 491.638 5.563 0 40 JKAB Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2S[C@@H](C)C(=O)c2ccc3c(c2)CCC3)cc1 12462166 NEKMKFNZRDRBJE-IBGZPJMESA-N 473.041 7.353 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)cc1 12478759 OXIMJQPBBIWRQO-SANMLTNESA-N 492.572 5.142 0 40 JKAB CCc1ccc(-c2nc(C)c(C(=O)N(CC)CC(=O)Nc3c(Cl)cccc3Cl)s2)cc1 12484598 ZDGAXLMXAVANGW-UHFFFAOYSA-N 476.429 6.089 0 40 JKAB O=C(c1ccccc1SCc1cn2ccccc2n1)N1CCC[C@H](c2nc3ccccc3s2)C1 12628995 CXUVEFXDIJUKEV-IBGZPJMESA-N 484.650 6.256 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)ccc12 12661752 AULQKUNXVDLAIM-UHFFFAOYSA-N 479.573 5.683 0 40 JKAB biogenic C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1 12768316 SCCZDAOFRIZXOP-PMACEKPBSA-N 457.599 5.004 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)cc3N2)cc1OC 12848721 FAYZKCIKXGVDLB-BEFAXECRSA-N 482.409 5.091 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](C(C)C)N1C(SCc1ccccc1C(F)(F)F)=N2 12856250 WAAQRFHSHOASOL-LJQANCHMSA-N 477.508 5.271 0 40 JKAB C[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C 12868996 WCGUUGGRBIKTOS-AHWPIGJASA-N 456.711 7.090 0 40 JKAB biogenic COc1ccc(-c2cc(C(=O)N(C)Cc3ccc(OC(F)F)cc3)c3ccccc3n2)cc1OC 12951504 ZBZIHWOXDJVXBT-UHFFFAOYSA-N 478.495 5.793 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccco1 13137750 JULYCLQEJGDDBD-LBNVMWSVSA-N 492.531 5.269 0 40 JKAB CCCCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13681075 PMPWCOBEUXYWHR-GOSISDBHSA-N 483.461 5.517 0 40 JKAB NC(=O)c1c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)sc2c1CCCCC2 13957841 PLTKZBHBMICPQS-UHFFFAOYSA-N 476.001 6.237 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 14154493 QMZKPPUKYRZGLP-UHFFFAOYSA-N 488.634 6.340 0 40 JKAB O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1Cl)[C@H](Sc1ccccc1)c1ccccc1 14182118 RGUHBSVZFOVOLA-RUZDIDTESA-N 489.044 6.797 0 40 JKAB CC[C@H](c1nnc(SCc2cc(Cl)c3c(c2)OCCCO3)n1Cc1ccccc1)N(C)C 14244630 BMZYGJDMEHOOKU-HXUWFJFHSA-N 473.042 5.446 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 14413494 JVGXCXXCOVSGIV-UHFFFAOYSA-N 450.604 5.480 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc4c(c3)C[C@H](C)O4)on2)cc1F 15669805 LEQFFHYHMBSQBV-INIZCTEOSA-N 496.494 6.342 0 40 JKAB COc1ccc(CN(CC[C@]2(c3ccccc3)CCOC(C)(C)C2)C(=O)c2ccco2)cc1OC 15885512 GSCZFHQVNHKPKB-LJAQVGFWSA-N 477.601 5.856 0 40 JKAB biogenic CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(Cl)cc4)o2)N3)C1 15946207 RINFIBWQWXEMBS-IVZQSRNASA-N 455.023 7.632 0 40 JKAB Cc1cc(F)ccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 15975949 ZCHJXNXFVZASGU-UHFFFAOYSA-N 469.357 5.011 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(C)cc3s2)cc1Br 16692149 QMPXEYBQMRTSAT-UHFFFAOYSA-N 484.828 5.546 0 40 JKAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)n2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1 16894570 YYCPOOCWDJHUQC-CQSZACIVSA-N 481.961 5.155 0 40 JKAB COc1cccc(NC(=O)COc2cccc3ccc(N4CCC(Cc5ccccc5)CC4)nc23)c1 16960397 OLUSUUVHSXYXDJ-UHFFFAOYSA-N 481.596 5.720 0 40 JKAB O=C(NCCn1cc(SCc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccccc1F 17200975 DRBVFSAFFSZCGK-UHFFFAOYSA-N 472.507 6.522 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3Cc3ccco3)c(C)o2)cc1 17314953 MAPCXDKPVVEKIH-UHFFFAOYSA-N 473.554 5.692 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 18120559 WOVMTVHHRSUSIP-UHFFFAOYSA-N 462.903 5.765 0 40 JKAB CCCc1sc(NC(=O)c2ccc(Cl)cc2Cl)nc1-c1ccc(Cl)cc1Cl 18173248 BRZIKIVNRAXLIO-UHFFFAOYSA-N 460.213 7.629 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1)c1ccc(C)cc1 20107973 MJSLUPZVVMVFDG-VWLOTQADSA-N 482.671 5.488 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)sc2c1 20411582 AAHQBILSQYTNCI-UHFFFAOYSA-N 471.604 5.167 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 20456361 YAQCBVVSZCEEAC-NRFANRHFSA-N 458.605 5.075 0 40 JKAB C[C@@]12Oc3ccccc3[C@@H](NC(=S)N1c1ccc(F)cc1)[C@@H]2C(=O)Nc1ccc(Cl)cc1 20641193 OJJHURBHTRNTKX-LGVFNWMJSA-N 467.953 5.278 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3cccc(Cl)c3)nnc2c1-c1ccc(Br)cc1 20672857 KDYMXCPZSJOYEK-UHFFFAOYSA-N 470.758 5.330 0 40 JKAB O=C(CSc1nc2ccc(Br)cc2[nH]1)Nc1cc(C(F)(F)F)ccc1Cl 20765292 PQJQNWSZLLZXSF-UHFFFAOYSA-N 464.694 5.728 0 40 JKAB Cc1cc(C)cc(NC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c1 21801036 HXRKIAYCPLURGY-UHFFFAOYSA-N 462.579 5.025 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 22430299 TYCYWMAREGYACZ-AREMUKBSSA-N 464.631 5.402 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)cc4Cl)cc3n2)cc1 22704021 PHXZPXRFYNBQGQ-UHFFFAOYSA-N 468.388 6.134 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(Br)cc2)cc(-c2nc3ccccc3o2)c1O 22739150 OEMWHOCPYLIGMT-UHFFFAOYSA-N 482.359 5.398 0 40 JKAB Cn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccco1)Cc1ccco1 22796238 VITFOKRSCZXYBF-ZEVJAHDQSA-N 456.590 5.153 0 40 JKAB biogenic,in-vitro CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccccc4Cl)cc3n2)cc1 22818712 KKCYURQVQBBPKM-UHFFFAOYSA-N 498.439 6.197 0 40 JKAB CCc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(OC)c(Cl)c2)cc1 23125770 CDQJNYCMJKABGA-UHFFFAOYSA-N 464.996 5.050 0 40 JKAB Cc1nc(CSc2ccccc2C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)no1 24991577 FJYJBEQZSUFTFA-UHFFFAOYSA-N 462.600 5.925 0 40 JKAB CCCN(Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Cc1nnc(-c2cccs2)o1 25406949 QXJYATAWBQGJRS-UHFFFAOYSA-N 463.588 5.175 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(OCC)c(Br)c4)cc3n2)cc1 26124072 GWUNEIVMDLDHFC-UHFFFAOYSA-N 481.350 5.233 0 40 JKAB CC(=O)c1cccc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Br)c1 28403434 JXIFEQSBMIRMTR-UHFFFAOYSA-N 456.365 5.295 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1OC 32115027 DTDNPYQHIHROKU-UHFFFAOYSA-N 471.351 6.099 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cc(Br)c(O)c(Br)c1 32116492 CMQMQARMEFUXEF-ZZXKWVIFSA-N 490.604 5.097 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc3o2)cc1C 32116804 DYHZDEDLKGPPEZ-UXBLZVDNSA-N 496.419 6.945 0 40 JKAB O=C(Nc1cccc(O)c1)c1nc(SCc2ccc(F)cc2)ncc1Sc1ccc(Cl)cc1 32593889 BCMFWJCUFYTREV-UHFFFAOYSA-N 498.004 6.671 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2[C@H]2CCCC[C@@H]2C)c1 32954408 XNJGVVWNOJUQNS-AVRDEDQJSA-N 480.634 5.753 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4C)o3)C(O)=NC2=S)cc1 33382902 AXJRFDHWCKXFRH-DEDYPNTBSA-N 450.947 6.142 0 40 JKAB CCN(CC)CCC[C@H](C)Nc1nc(/C=C/c2ccc(Cl)cc2Cl)nc2ccccc12 33707582 AEZGQJCNTNWZDV-DUVHGLKDSA-N 457.449 7.029 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 35272433 JNFGXJJAHOGFAD-UHFFFAOYSA-N 475.715 5.708 0 40 JKAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccco1)c1nc(-c2cccc(C(F)(F)F)c2)no1 37133194 YHLLMTVPDYGEJM-LBPRGKRZSA-N 461.469 5.719 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 44802928 BQEDPPQMYWBZBA-UHFFFAOYSA-N 483.804 5.159 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 57406382 IQRQCAXKQMAPIS-HSZRJFAPSA-N 457.471 5.347 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1cccc(Cl)c1 57473439 ZCNQDPBNWVSBNK-UHFFFAOYSA-N 455.992 5.085 0 40 JKAB COc1ccc2[nH]cc(C(=O)CSc3nnc(-c4ccsc4)c(-c4ccsc4)n3)c2c1 57742502 CKMGNEAYLFHTEG-UHFFFAOYSA-N 464.597 5.794 0 40 JKAB COc1cccc(CNCc2nc(NCc3cccc(OC)c3)c3c4c(sc3n2)CCCC4)c1 58450305 CSRBIVPUGCMVFU-UHFFFAOYSA-N 474.630 5.489 0 40 JKAB O=C(Nc1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1)c1ccc(Cl)cc1 59483386 HLOYNLFYVIFDQB-UHFFFAOYSA-N 487.049 8.084 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(c2c(C(=O)N3CCCCC3)cnc3ccc(F)cc23)CC1 67288176 BBDKBMUPQUCJQL-UHFFFAOYSA-N 466.988 5.288 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 67689435 XTEPTJMSRMPAMM-LJQANCHMSA-N 492.044 5.328 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CN6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 70688077 JOQMJOQWYFDNSH-COEMKXAVSA-N 457.699 5.938 0 40 JKAB biogenic CC(C)(C)OC(=O)N(c1ccccc1)c1ccc([C@@H]2CCCCN2C(=O)c2ccccc2)cn1 72215838 IBTTXNTYYVPSRR-DEOSSOPVSA-N 457.574 6.522 0 40 JKAB C[C@H](CCC(=O)NCc1cccnc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 72325966 AYXBUTAWQMUYRE-RGHZRNNISA-N 482.709 5.105 0 40 JKAB biogenic O=C(Cn1c(-c2cccc(Cl)c2Cl)nc2ccccc21)Nc1cnn(C[C@H]2CCCO2)c1 84600228 QRKQEHVWWDXPRV-MRXNPFEDSA-N 470.360 5.024 0 40 JKAB Cc1ccc(NC(=O)c2c(Nc3ccccc3)nn3c4c(c(C)nc23)C(=O)CC(C)(C)C4)cc1C 96191588 KTJHSKXDXSLDNB-UHFFFAOYSA-N 467.573 5.806 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N1CCC[C@]2(CCCN2Cc2ccc(C(F)(F)F)cc2)C1 96214555 ZGFOREFLMWPLRC-QHCPKHFHSA-N 450.932 5.559 0 40 JKAB COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)CSc2ccccn2)[C@H]3c2ccc(OC)cc2)cc1 96398701 TUKGITGPLOTJJJ-RUDRRMSPSA-N 499.636 6.014 0 40 JKAB CCC(C)(C)[C@@H]1C/C(=C/c2ccc(NC)c([N+](=O)[O-])c2)c2nc3ccccc3c(C(=O)O)c2C1 96767557 VOEBAUBTEXELES-XUDLPTGHSA-N 459.546 6.422 0 40 JKAB CN1CCC2(CC1)C[C@H](NC(=O)c1cc(-c3cccnc3)nc3ccccc13)c1ccccc1O2 96997115 XZNWZIBVCFVLCU-SANMLTNESA-N 464.569 5.015 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=C2/N=C(c3ccccc3Br)OC2=O)cs1 98002337 CUEIRVHRINXCBX-RGVLZGJSSA-N 496.386 5.552 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc(OC(=O)c5ccccc5)cc4)Oc4ccc(Cl)cc4[C@H]3C2)o1 102910929 VMTGSNQMAIHULL-SQHAQQRYSA-N 484.939 6.703 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 106704068 TUSCMEWHTHAABV-GRSHGNNSSA-N 462.365 5.401 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1CCOc1ccccc1 106755352 ROZNEQMUVOHZRO-MOSHPQCFSA-N 460.338 6.369 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc4ccccc34)ccc2Cl)c1C 108040472 VXSFVZGESYUCNI-UHFFFAOYSA-N 464.974 6.163 0 40 JKAB CCOC(=O)c1c(-n2c(C)cc(/C=C3\SC(=O)N(c4ccccc4)C3=O)c2C)sc(C)c1C 144203498 JIXNXSNCJVUVBQ-MOSHPQCFSA-N 480.611 6.190 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Br)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222737493 WJLIVPRUDANMOA-INIZCTEOSA-N 495.845 5.122 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 222797987 CNYJQCSADZPPMM-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)c(C)c1 223240157 KHADWIXLYDIIBC-DLBZAZTESA-N 495.845 5.122 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1Cl 223241922 JSLCXODQHPWICY-IBGZPJMESA-N 473.853 5.433 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1Cl 223248368 AOYCEOXYXILMQP-IRXDYDNUSA-N 479.846 5.367 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 223322167 MKCBSQDJEHLBHX-QGZVFWFLSA-N 456.995 5.503 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 223326025 SSFWRRSCIXEKDA-HXUWFJFHSA-N 451.394 5.049 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 223430266 CJYSOJOPBCFGIY-RBJSKKJNSA-N 488.697 5.783 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)cc1 223475356 DJYFHLZAPAATNC-DQEYMECFSA-N 456.571 5.308 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1cccnc1 223476498 OJJANKZQZHHKPA-GOTSBHOMSA-N 481.408 6.216 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 223493982 YKFOWXKTFKCYFB-NRFANRHFSA-N 479.448 5.711 0 40 JKAB COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](C(=O)NCCC(C)C)c2ccccc2)cc1 223574849 ZMTHONVXAIUNIY-MUUNZHRXSA-N 474.601 5.006 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223717149 AEDQBDHCUKNVTD-AREMUKBSSA-N 497.466 5.929 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCOc2ccccc2C(C)C)cc1)S(C)(=O)=O 223825031 KJSRCBHTCCUQKT-UHFFFAOYSA-N 494.657 5.202 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 223841631 UXBOQZWWPOZFQB-HSZRJFAPSA-N 463.449 5.876 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(Cl)cc1 223890614 KCDKVBXZJMZDEJ-MRXNPFEDSA-N 497.886 5.528 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223917715 MXVZQOIXFPSYMJ-JOCHJYFZSA-N 464.631 5.247 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)cc1 223995274 PUPDVHGTVBWEEN-RPBOFIJWSA-N 453.571 5.008 0 40 JKAB CC1CCN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCCCC3)cn2)CC1 224003225 SPOXYVCIEVTYOG-UHFFFAOYSA-N 457.087 6.160 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 224015049 NYGGSOHGENRBKW-KDYSTLNUSA-N 493.047 5.446 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)c1 224037729 BTWUGJINXRDEDM-DQEYMECFSA-N 499.548 5.034 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)ccc1NC(=O)C(C)C 224079780 DQEAPASLCWTZQP-IZZNHLLZSA-N 496.640 5.347 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1 224113376 USXATKOZMKLSFZ-MUUNZHRXSA-N 488.697 5.952 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224233199 ZLWYCVDCBYWPJI-RRPNLBNLSA-N 452.627 6.034 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 224241927 FJIGLFZMNHBUBH-DEOSSOPVSA-N 482.983 5.024 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 224278410 RGMPZKNNADHRCE-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1cccc2ccccc12 224305828 SNSBXIKFOHBFEK-UHFFFAOYSA-N 470.544 5.529 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 224450035 WHTMBNMCTZARIW-JOCHJYFZSA-N 499.841 6.195 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1-c1nccs1 224456619 UUDHPGFLFGRXGN-LEWJYISDSA-N 466.035 5.776 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 224480068 GILXJOZDOHDTNC-NRFANRHFSA-N 467.462 5.728 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cc(Br)cs2)N1c1ccc(Br)cc1 224484502 PKRKLIBPPMQFOV-IAGOWNOFSA-N 495.265 5.845 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 224488324 LURAFOCBUAJQHG-NRFANRHFSA-N 481.395 5.378 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1C 224490071 WBJMWWBTJWCPJG-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 224503550 ZLJSMFJXAPBCGV-QFIPXVFZSA-N 481.420 5.105 0 40 JKAB COc1ccc(C(=O)Nc2cccc(SC)c2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224793172 VJKQDJOFVMEKIB-UHFFFAOYSA-N 491.034 5.144 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224840025 NILMBQDXDNPORK-FQEVSTJZSA-N 468.613 5.368 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccccc2)cc1Cl 224858088 CKWHOWZNUIAFPH-UHFFFAOYSA-N 498.910 5.381 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224896634 WHXRRQSUVUYUMC-IBGZPJMESA-N 491.459 5.855 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(N4CCCC4)cc3)c(Cl)c2)cc1 224923536 VCHLWDWCIPVEEO-UHFFFAOYSA-N 469.994 5.302 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c(C)c1 224929657 COOYOOMKIJCNBP-IBGZPJMESA-N 491.459 5.855 0 40 JKAB CC(=O)c1cccc(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)c1 224953777 SCPFKXDVFHSJPO-UHFFFAOYSA-N 461.315 6.226 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225268720 CUKLDBYUBNFGES-SJORKVTESA-N 499.866 6.138 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 225336525 ROJJFFGQJSRLMB-NDEPHWFRSA-N 456.630 5.402 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1C1CCCC1 225341901 UBDUPRZPXMXTRM-SVBPBHIXSA-N 474.674 6.579 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225386975 WNTDXHBXQWGCGY-JOCHJYFZSA-N 497.488 5.569 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 225489019 JLJKOQCKOQOKOF-MUUNZHRXSA-N 474.620 5.541 0 40 JKAB Cc1ccc(Cn2c(SCc3nc(-c4cccc(C)c4)no3)nc3ccccc3c2=O)cc1 225535145 KKVUMKCWVHBDBF-UHFFFAOYSA-N 454.555 5.404 0 40 JKAB CC(C)(C)c1ccc(-c2noc(CNC(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)n2)cc1 225590302 MJBJBWIKAOLDHL-UHFFFAOYSA-N 485.003 5.355 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 225597345 UUSZYGZNHIALAX-VWLOTQADSA-N 481.061 5.517 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 225614889 MOSDAOVQLKGXGV-OAHLLOKOSA-N 487.880 6.071 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225676247 BQAWVAMUGFOAQM-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB Cc1nc2ccccn2c1-c1nnc2sc(-c3cccc4nc(-c5ccccc5)ccc34)nn12 227143864 CVOJEDVBHWZICY-UHFFFAOYSA-N 459.538 5.691 0 40 JKAB CCc1ccc2nc(O)c([C@@H](c3nnnn3Cc3ccccc3)N3c4ccccc4C[C@H]3C)cc2c1 253500010 RZQOTEIZQGOQJY-WINIVTDRSA-N 476.584 5.078 0 40 JKAB O=C(c1ccnc(Cc2ccccc2F)c1)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257313778 UUCRHQGMMSTMCQ-QHCPKHFHSA-N 455.533 5.410 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC[C@@H](Cc3cccc4ccncc34)CC2)c1 257328838 XHHYCIBVHVWUPG-JOCHJYFZSA-N 469.585 5.904 0 40 JKAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Oc1ccccc1 408589988 INYJUFXKDNIKNS-UHFFFAOYSA-N 490.556 5.448 0 40 JKAB CSc1nc(N2CCCC2)c2cc(C(=O)Nc3ccccc3Oc3ccccc3)sc2n1 408635520 CVOFFRYKHLLWET-UHFFFAOYSA-N 462.600 6.058 0 40 JKAB O=C(COC(=O)CCCC(=O)Nc1cccc2ccccc12)Nc1cccc(C(F)(F)F)c1 408644769 HFAQQRLPSWDLEL-UHFFFAOYSA-N 458.436 5.149 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 408660743 WUAMXJXKDRKOQL-OAQYLSRUSA-N 481.335 5.308 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1 408703233 PBKLOYTXHDBEKF-GOSISDBHSA-N 472.994 5.472 0 40 JKAB CCN(c1ccc(C(=O)Nc2cccc(Cl)c2C)cc1)S(=O)(=O)c1ccc(SC)cc1 408703296 RDFHYUNYMUVCKG-UHFFFAOYSA-N 475.035 5.838 0 40 JKAB COc1cc([C@H]2NC(SCc3ccccc3)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408994330 YNFXQNPHZCSIPW-RUZDIDTESA-N 457.599 5.850 0 40 JKAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 409026322 LXDQSCOFTMVZEN-UHFFFAOYSA-N 486.874 5.332 0 40 JKAB COc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 409057397 PIBRUUUAHMEXGK-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](C)Oc1ccccc1Cl 409167288 IBISVGSWSUDPGN-AWEZNQCLSA-N 465.406 5.784 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)cc1 409182473 LNOLUJALMVPTFZ-IFQZJKEQSA-N 482.693 6.955 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(Br)cc2)nc1-c1ccccc1 409198804 FNVMHINPPLCBNB-UHFFFAOYSA-N 457.393 6.127 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O 409201676 NMKIFOMDSXEFAJ-RVZJCZPVSA-N 459.951 5.297 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 409220643 CQEAPAIBFAQIEX-FYJGNVAPSA-N 497.776 6.087 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)cc1 409266264 PRCXTXXXWINTSK-UHFFFAOYSA-N 466.603 5.262 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1 409338543 LUUVZGCHNWNOJV-UYRXBGFRSA-N 489.391 5.303 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2cccc(Cl)c2Cl)cc1 409411821 LPBXVBJSSDXIJR-UHFFFAOYSA-N 471.450 5.294 0 40 JKAB CCCc1nc(COc2ccccc2C(C)C)c(C(=O)O)cc1-c1ccc(Br)cc1 585265663 XDBKDZQZHZYBGE-UHFFFAOYSA-N 468.391 6.864 0 40 JKAB Cc1c(C(=O)N2CC[C@@H](Cc3cnc4ccccc4c3)C2)cccc1-c1ccc(OC(F)(F)F)cc1 585293929 CDZSFFJLWSPOJZ-FQEVSTJZSA-N 490.525 6.814 0 40 JKAB CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)c(F)c2)ccn1 604940962 CUFGUKLFIDXUPH-UHFFFAOYSA-N 482.821 5.689 0 40 JKAB CC1=CC(C)(C)N(C)c2cc3oc(=O)c(C(=O)c4cnc(-c5ccccc5)nc4C)cc3cc21 618256199 FXTHCJOQXNMKTH-UHFFFAOYSA-N 451.526 5.421 0 40 JKAB O=C1NC[C@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1cc3cc(Cl)ccc3o1)C2 643559335 GTTOZRQXPRIHFK-MHZLTWQESA-N 480.992 5.691 0 40 JKAB CN1CCCCCCN(C(=O)c2ccccc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561234 XVDCUHQLAUXQML-AREMUKBSSA-N 470.613 5.465 0 40 JKAB Cc1cc(Nc2ncc(-c3ccccc3)s2)nc(CC2CCN(C(=O)OC(C)(C)C)CC2)n1 2037849924 ODDQQRBVEINMIL-UHFFFAOYSA-N 465.623 5.842 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CC[C@@H](C(C)(C)C)C3)c(C)c1 643992 FYDDUWAYBTUUAG-QGZVFWFLSA-N 450.604 6.614 0 40 JKAB CCn1ncc(CN(C)C(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)c1C 648603 UTQZHQDPZQOAKX-UHFFFAOYSA-N 463.379 5.461 0 40 JKAB OCc1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1 664485 IXIJSRDRNWHTLR-UHFFFAOYSA-N 450.952 5.045 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cc(I)ccc2Cl)cc1)c1ccco1 835950 WIZJAQMMDSIQBL-UHFFFAOYSA-N 466.662 5.042 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)c(Cl)c3N2)cc1 866986 JCDAZDKXAWMJBP-WMLDXEAASA-N 494.857 5.186 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1 875853 PTTPZXGEDYWPFX-UHFFFAOYSA-N 496.013 6.532 0 40 JKAB aggregator CCn1c(CNc2ccc(C)c(Cl)c2)nnc1S[C@@H](C)C(=O)Nc1c(C)cccc1C 917298 BRHHXCCKCZEATC-KRWDZBQOSA-N 458.031 5.608 0 40 JKAB c1ccc(Cn2ccnc2SCc2ccc(CSc3nccn3Cc3ccccc3)cc2)cc1 1062739 BKQXSSBIMJCAJV-UHFFFAOYSA-N 482.678 6.761 0 40 JKAB COc1ccc(/N=c2\cc(-c3ccc(OC)c(OC)c3)oc3ccc(Cl)cc23)c(OC)c1 1986831 YLQMJASVWOJPMK-NHFJDJAPSA-N 451.906 6.020 0 40 JKAB CCOc1cc(CNc2cc(C)ccc2C)cc(I)c1OCc1ccccc1 2093483 DIWZGDDQTHZSFR-UHFFFAOYSA-N 487.381 6.498 0 40 JKAB Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 2153995 FUONMYWBQDHFJE-UHFFFAOYSA-N 461.514 5.127 0 40 JKAB biogenic CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2Cl)cc1 2222247 OKDCKBDRCQULIV-MRXNPFEDSA-N 494.020 5.686 0 40 JKAB CCCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)C[C@@H](C)CC4 2297772 JVXZCWDBCDZPOQ-AWEZNQCLSA-N 454.621 5.121 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)no1 2340971 ZDXPNRDDZAKYCH-SFHVURJKSA-N 471.694 5.255 0 40 JKAB Clc1nc(SCc2ccccc2)nc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 2349472 KZQATBGQXQVVKF-UHFFFAOYSA-N 460.027 7.341 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2cccc(OC)c2)cc1 2364376 SCWCAQZTYQINAJ-RUZDIDTESA-N 489.955 5.560 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 2431643 HWIDCQUAEKCLJE-UHFFFAOYSA-N 482.993 5.499 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(Br)cc1Cl 2620730 SQISGWGZKZMQEL-HXUWFJFHSA-N 492.200 6.256 0 40 JKAB CCCCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1 2650989 UJGUGYBJSWITQY-UHFFFAOYSA-N 457.043 5.894 0 40 JKAB Clc1ccc(-c2nnc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)o2)cc1 2654657 MDFLCGPTMCDCBF-UHFFFAOYSA-N 484.368 6.236 0 40 JKAB COc1cc2c(=O)c(C(=O)c3ccc(Cl)cc3)cn(Cc3ccc(F)cc3)c2cc1OC 2691863 YDGJPPXWFMXITN-UHFFFAOYSA-N 451.881 5.091 0 40 JKAB CCOc1ccccc1[C@H]1C2=C(Nc3ncnn31)c1ccccc1O[C@H]2c1ccc(OC)c(OC)c1 2707393 ZKPNWQMZBDKPOL-SVBPBHIXSA-N 482.540 5.254 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@H]2c2ccc(F)cc2)cc1 2724585 RGSLONRVNHNASZ-XMMPIXPASA-N 450.941 5.961 0 40 JKAB O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1Cc1ccc(Cl)cc1)Nc1ccc(F)cc1 2729951 CSZIQXVJROTJPP-JOCHJYFZSA-N 481.980 5.006 0 40 JKAB Cc1sc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)c(C(N)=O)c1C 2752933 HETZQTIGXGBLOC-UHFFFAOYSA-N 470.381 6.238 0 40 JKAB NC(=O)c1c(NC(=O)c2sc3cccc(OC(F)F)c3c2Cl)sc2c1CCCC2 2790273 AKRBEKMFACUVJS-UHFFFAOYSA-N 456.923 5.448 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2NCCc2ccccc2)cc1 3229817 DEETWDHLMBHASQ-UHFFFAOYSA-N 452.963 5.791 0 40 JKAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccc(SC(F)F)cc1 3231694 ARYKCOGNRLPKTQ-UHFFFAOYSA-N 486.565 6.176 0 40 JKAB S=c1nc(-c2ccccc2Cl)n2c(sc3ccccc32)c1-c1nc2ccccc2s1 3293003 FJEXUXOSPLSNJG-UHFFFAOYSA-N 462.024 7.876 0 40 JKAB Brc1cc2c(c(CSc3nc4ccccc4[nH]3)c1)O[C@@H](c1ccccc1)OC2 3324968 WMOUJZBKOBVPCN-NRFANRHFSA-N 453.361 6.226 0 40 JKAB COc1ccc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2CC(C)C)cc1 3325423 POCQXHGHYRZYBQ-UHFFFAOYSA-N 479.627 5.520 0 40 JKAB C[C@H]1CCc2c(sc3nc([C@@H](C)Nc4cc(Cl)ccc4Sc4ccccc4)[nH]c(=O)c23)C1 3476707 LYTFVSLPTLZLFU-LSDHHAIUSA-N 482.074 7.087 0 40 JKAB O=C(Nc1ccc(-n2nncc2-c2ccc(Br)cc2)cc1)c1cc2ccccc2oc1=O 3582260 HVKNJWQWHXUVKX-UHFFFAOYSA-N 487.313 5.056 0 40 JKAB CCOc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3ccccc3)n2-c2ccc(C)cc2)cc1 6090011 VHIYJTZMQVBNHC-FQEVSTJZSA-N 487.629 5.706 0 40 JKAB COCCn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nc2sc3c(c2c1=O)CCC3 6905228 YWEUSAJTBQNFSK-UHFFFAOYSA-N 491.638 5.050 0 40 JKAB Cc1cccc(OCCCCn2c([C@H]3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)c1 8606521 ZOXFSPATRDDCOE-DEOSSOPVSA-N 467.613 6.341 0 40 JKAB CC(=O)N(c1nc(CSc2nc3nc(C)cc(C)n3n2)cs1)c1c(C)cc(C)cc1Cl 8621660 BBZDWXGMEJXALH-UHFFFAOYSA-N 473.027 5.445 0 40 JKAB Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(C(F)(F)F)cc2)n1 8623083 VRFGLUCSPKQQET-SXLOBPIMSA-N 486.563 5.140 0 40 JKAB biogenic,in-vitro Cc1cccc(C)c1OCc1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@@H]3c1ccccc1 8756669 DGWCPGMWONSEPA-SANMLTNESA-N 484.559 6.759 0 40 JKAB COc1ccccc1[C@H]1CN2C(=O)N(c3ccc(SC)cc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789376 GMIKHIRTVYMWHV-PIKZIKFNSA-N 483.593 5.728 0 40 JKAB biogenic C[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1)c1ccccc1 8810506 ZRJDMRCCWJIFNM-CYBMUJFWSA-N 467.349 5.424 0 40 JKAB NC(=O)c1c(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)sc2c1CCCC2 8832471 VTAWWLQLKMIJOE-SOFGYWHQSA-N 461.370 5.945 0 40 JKAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)c(C)c3)nn12 8833106 MLNBKMWKOUKHOY-UHFFFAOYSA-N 494.690 5.143 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccs4)cc3n2)c(C)c1 8835490 VBTOJFIXYDHAKG-UHFFFAOYSA-N 478.647 5.072 0 40 JKAB COc1cc([C@@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccccc2)ccc1O 8845600 NDTPFPWWBXWZJV-RUZDIDTESA-N 475.932 5.204 0 40 JKAB Cc1nnc(SCC(=O)N2CCc3sccc3[C@H]2c2cccs2)n1Cc1ccccc1 8848611 AMAVFBXWHWPILZ-QFIPXVFZSA-N 466.657 5.024 0 40 JKAB CCN(CC)CCOC(=O)c1ccc(NC2(c3nnnn3-c3c(C)cccc3C)CCCCC2)cc1 8857521 ZXFYFTZVWIWLDQ-UHFFFAOYSA-N 490.652 5.049 0 40 JKAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(-c4csc(C)n4)c3)cc2)cc1 8861354 CNXHOOSAYMOTCU-UHFFFAOYSA-N 491.594 5.374 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 8899101 SVVJWMHIEFXTGD-UHFFFAOYSA-N 474.314 6.473 0 40 JKAB O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(-c2ccc(Br)cc2)o1 8901175 CLVIFVZMRYMVBH-UHFFFAOYSA-N 486.321 6.735 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3cccc(Cl)c3)nc(SCc3ccccc3)c1C2 9116227 DGLNFEHGXVQTQC-UHFFFAOYSA-N 461.974 5.982 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 9119076 FYKLBTKZWLGALX-UHFFFAOYSA-N 470.610 5.318 0 40 JKAB Cc1cc(C)c2oc(C(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)cc(=O)c2c1 9194724 OUTDVBMJVHJONX-UHFFFAOYSA-N 486.911 6.314 0 40 JKAB CCOC(=O)c1c(N/C=C2/C(=O)N(c3ccc(C)cc3C)C(=O)c3ccccc32)sc(C)c1C 9237285 XALUGGNJUMJNBB-KGENOOAVSA-N 474.582 5.798 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)cc2)cc1OC 9346220 QNQSDXXYXGBZTC-LOSJGSFVSA-N 490.922 5.301 0 40 JKAB CCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2cc(OC)ccc2OC)n(C)c2ccccc12 9355529 CFGWKCNHMRLYEG-MUUNZHRXSA-N 454.570 6.208 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3n2C(C)C)c1 9492135 AETTVIFBFYSWLJ-UHFFFAOYSA-N 495.070 5.032 0 40 JKAB CCOC(=O)[C@H]1CCCN([C@@H](c2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)C1 9494719 JMJTUDCRHYLANB-ZCYQVOJMSA-N 476.642 5.982 0 40 JKAB Cn1c(-c2ccccc2)c([C@@H]2c3ccccc3C(=O)N2CC(=O)NCc2ccco2)c2ccccc21 9526134 YMUQCQRJULMJET-LJAQVGFWSA-N 475.548 5.300 0 40 JKAB O=c1[nH]c(CSc2nnc(Cc3cccs3)n2C2CCCCC2)nc2cc(Cl)ccc12 9608336 ZEEPPXDTITZAKS-UHFFFAOYSA-N 472.039 5.618 0 40 JKAB O=C(CSc1nc(-c2cc(Cl)ccc2Cl)n[nH]1)Nc1ccc(Br)cc1F 9613102 UWZVCBWYVIEWGM-UHFFFAOYSA-N 476.158 5.411 0 40 JKAB COCCCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccc(Cl)cc1 9632261 LYXRRMWYOGIXTG-UHFFFAOYSA-N 454.983 5.400 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCCOC(C)C)c1 9752013 HGVNOOPJLHNCHO-UHFFFAOYSA-N 479.602 5.251 0 40 JKAB COc1cc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)ccc1OCc1c(C)noc1C 9765691 CTFVRCLZKALIDB-RUZDIDTESA-N 456.542 5.593 0 40 JKAB CCc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(CC)cc3)c(=O)c3cc(CC)ccc32)cc1 9855899 HJSKALLJWWCDON-UHFFFAOYSA-N 466.581 5.558 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(C)cc2C)ccc1-c1cc2ccccc2oc1=O 9886753 ZHAPUKMXQLSZEZ-UHFFFAOYSA-N 458.539 5.212 0 40 JKAB CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)Cc4ccccc4)cc3Cl)CC2)cc1 9892189 VTGZBPRAHJVDCB-UHFFFAOYSA-N 492.019 5.272 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1C 9906502 OQHBHKCZSQMXQT-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)cc(Br)c1OC 10059405 WKAZQOPZGKIBMH-BUXKBTBVSA-N 479.440 6.108 0 40 JKAB CC(C)c1nn2c3c(nnc2c1-c1ccc(Br)cc1)C(=O)C[C@@H](c1ccccc1O)C3 10156964 KGZYGRSIBGGBHH-HNNXBMFYSA-N 477.362 5.296 0 40 JKAB COc1ccc2sc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccccc3)nc2c1 10218455 UMLPWDJBBSJMNK-UHFFFAOYSA-N 480.611 5.092 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10313789 QGVABMGCRLTBQE-UHFFFAOYSA-N 496.698 5.990 0 40 JKAB O=C(CCC(=O)c1ccc(Cl)s1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 11340332 QPTSHMSNHVUTEA-UHFFFAOYSA-N 463.990 5.593 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)n2C2CCCCC2)cc1OC 11379344 OKRIRCKNNFXLMY-ROUUACIJSA-N 472.655 5.064 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)s2)cs1)c1ccc(Cc2ccccc2)cc1 11617468 YYXPLQARZOETAB-UHFFFAOYSA-N 455.402 6.477 0 40 JKAB Cc1ccc(-c2onc3ccc([C@H]4Oc5ccccc5[C@H]5CC(c6ccc(Cl)cc6)=NN54)cc23)cc1 11666738 OCOLTDIOZUGZFZ-POURPWNDSA-N 491.978 7.699 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN=C1SCc1ccc(Cl)c(Cl)c1 11757744 OEJRMVSSRJHHCP-UHFFFAOYSA-N 457.810 5.936 0 40 JKAB COc1ccc(NC(=O)c2ccc(COC(=O)CCc3ncc(-c4ccccc4F)o3)cc2)cc1 12102231 GUHSQHPDUIPIHM-UHFFFAOYSA-N 474.488 5.418 0 40 JKAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1Cl 12462306 HKBOUTRRJNDUMR-XMMPIXPASA-N 469.393 5.781 0 40 JKAB O=C(/C(=C/c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1)N1CCN(c2ccccc2Cl)CC1 12499164 OLCPYLOYMPHYRA-XAYXJRQQSA-N 497.013 7.036 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3c(Cl)cccc3Cl)ccc2C)c(C)c1 12520999 VWBKKJJSCRCWAR-UHFFFAOYSA-N 477.413 5.901 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)C12CC3CC(CC(C3)C1)C2 12565755 RCHQBICTMJMQKL-LREROPASSA-N 475.633 6.249 0 40 JKAB CC(C)c1ccc(N(CC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c2nc3ccccc3s2)cc1 12566575 HPMIYZJQAJCYSQ-SKCUWOTOSA-N 461.675 6.985 0 40 JKAB COc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2cccnc2)cc1Br 12614263 XKHFUWDUIIBCDP-LVWGJNHUSA-N 452.377 5.663 0 40 JKAB O=C(COc1ccc(-c2ccc(I)cc2)cc1)NCCCc1ccccc1 12635287 OSXSRNGEDMWHLN-UHFFFAOYSA-N 471.338 5.086 0 40 JKAB Cc1oc2cc(OC(=O)c3cccc(S(C)(=O)=O)c3)ccc2c(=O)c1-c1c(F)cccc1Cl 12861498 NNUXRDMVYWTUER-UHFFFAOYSA-N 486.904 5.184 0 40 JKAB O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)c1nc(-c2ccccc2)n(-c2ccccc2)n1 12861946 WFNKMAPEXZMPEO-UHFFFAOYSA-N 493.546 5.311 0 40 JKAB CC(C)OC(=O)C[C@H](NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccccc1Cl 12883441 SMSJKZBDWLXMIY-INIZCTEOSA-N 454.350 6.160 0 40 JKAB CCOc1cc(CN(CC)C(=O)Cc2cnn(-c3ccccc3)c2)ccc1OCc1cccs1 12912013 RECLCTYCWWGFJH-UHFFFAOYSA-N 475.614 5.503 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)c(F)c2)c1OC 13025978 ZMCODKRUOPJWAY-DEOSSOPVSA-N 480.536 5.191 0 40 JKAB S=c1n(CN2CCC[C@@H](c3nc4ccccc4s3)C2)nc(-c2ccco2)n1Cc1ccccc1 13071763 XZPZKRNEWMDFGL-HXUWFJFHSA-N 487.654 6.169 0 40 JKAB COc1ccccc1-n1c(-c2cccs2)nn(CN(C)Cc2ccccc2Cl)c1=S 13073796 FOROLBFGKWBPHH-UHFFFAOYSA-N 457.024 5.883 0 40 JKAB CN(Cc1ccccc1Cl)Cn1nc(Cc2ccccc2)n(-c2ccc(F)cc2)c1=S 13073814 UPWUYTAHUJHLCH-UHFFFAOYSA-N 452.986 5.876 0 40 JKAB COC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Br)cc1 13115640 YEGXTIAPUMPXST-UHFFFAOYSA-N 460.397 5.259 0 40 JKAB COC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)c1C 13117134 XTCGGDMWQRNFTF-UHFFFAOYSA-N 495.004 5.353 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1 13148931 NWTWABXWEDBPSB-UHFFFAOYSA-N 459.358 5.624 0 40 JKAB CC(=O)Nc1ccc(/C=C2/C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(C)(C)C)cc4)cc32)cc1 13150295 KVAOCHBFFBAUMT-BUVRLJJBSA-N 489.597 5.236 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2cccs2)o1 13497354 NGTVRHYOKGYNFG-QHCPKHFHSA-N 454.567 5.621 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2C)c(OC)c1 13497861 UDERRJOPEXKNQL-HHHXNRCGSA-N 492.641 5.450 0 40 JKAB Cc1sc2nc(C(C)C)n3c(SCC(=O)Nc4nc5c(s4)CCCC5)nnc3c2c1C 13500011 UZYOCQAENKEFCL-UHFFFAOYSA-N 472.665 5.145 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)NC(C)(C)C)c1 13941672 OHQJEPQOCITUSE-MHZLTWQESA-N 467.569 5.303 0 40 JKAB Cc1ccc(C)c(-c2nn([C@@H](C)C(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c3ccccc23)c1 14241039 KFBBDZJIHQVRFF-QHCPKHFHSA-N 479.624 5.723 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl 14278679 NCWRLJOPOWEDDR-UHFFFAOYSA-N 494.646 7.319 0 40 JKAB CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCN(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 15722081 JVOWVOMFQCDIHE-OHPSOFBHSA-N 458.731 6.658 0 40 JKAB CCOc1ccc(N2C[C@@H](C(=O)N(Cc3ccccc3)c3nc4c(C)cccc4s3)CC2=O)cc1 16044865 OBFBGGQRQXUBFL-NRFANRHFSA-N 485.609 5.590 0 40 JKAB FC(F)(F)c1ccnc(SCc2ccccc2CSc2nccc(C(F)(F)F)n2)n1 16450130 AVUPXPIXXAPMKI-UHFFFAOYSA-N 462.444 5.889 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 16450428 NLSBUTAQINJVRL-UHFFFAOYSA-N 476.385 5.217 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(C3CCCCC3)cc2)c1 16637084 VVEXJRFSQSXYOO-UHFFFAOYSA-N 488.053 6.018 0 40 JKAB Cc1ccc(NC(=S)N[C@@H](NC(=O)/C=C\c2ccccc2)C(Cl)(Cl)Cl)c(C)c1 16790891 OPLNQQPRTMPVLK-LECLMCCNSA-N 456.826 5.116 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nc3ccsc3c2=O)cc1 16843029 YHPYTZUIWVAHJR-UHFFFAOYSA-N 476.583 5.497 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1 20037781 MTVPNKPDUIUFQP-VWLOTQADSA-N 472.651 5.086 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 20039689 DTXWDMBFXMRWEB-LJQANCHMSA-N 487.021 5.120 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20042840 OSMMDZJMQRASLI-QHCPKHFHSA-N 491.440 5.765 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 20042962 WWPZVWAEIXNYDG-UHFFFAOYSA-N 475.035 6.122 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 20106800 GAQJGOGBJDWIDC-UHFFFAOYSA-N 454.617 5.326 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(Cl)cc2Cl)cc1 20970164 ABBIMNHIOFQIGZ-XMMPIXPASA-N 477.395 6.833 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 21595757 ZJEKCBYHURBJTA-UHFFFAOYSA-N 499.655 5.743 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 22429300 WDCOWBTWTUNKBF-IBGZPJMESA-N 456.995 5.030 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430813 JEBSJLJSDIKQCZ-QHCPKHFHSA-N 471.022 5.420 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)C(c2ccccc2)c2ccccc2)cc1 22530258 GUJZPTUEDJYARX-UHFFFAOYSA-N 450.538 5.624 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)c1 22706298 PFHPVISKZSWCKE-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1Cl 22746190 UXKHPDDBJGCQNA-UHFFFAOYSA-N 488.421 6.406 0 40 JKAB CN(Cc1ccc(F)cc1F)C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 30715322 NSCIULJLTRETNW-UHFFFAOYSA-N 469.495 5.092 0 40 JKAB Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)ccc1NC(=O)c1cc2ccccc2o1 32115263 VKFJQQOPTWGMNA-XNTDXEJSSA-N 497.620 6.643 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc2c(c1)OCO2 32127915 WUCDSUNTEBFDGS-UHFFFAOYSA-N 467.506 5.504 0 40 JKAB O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1cc(-c2ccc(Br)cc2)on1 32622357 AVCUSPXUIWCIRA-OAQYLSRUSA-N 454.368 5.061 0 40 JKAB Cc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)cc1C 32622822 KJKNJDREJFDNQU-UHFFFAOYSA-N 475.614 6.928 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2ccccc2Oc2ncc(Cl)cc2Cl)NC(C)=O)cc1 32931666 HWFJKNXGHKBLIK-FQEVSTJZSA-N 474.344 5.395 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\c3cccc(Cl)c3Cl)N=C2SCC(=O)NC(C)C)cc1 34700908 ZYTXAMVODWCCAE-WOJGMQOQSA-N 462.402 5.303 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1 34967115 UTDUOWMJCIMBOW-UHFFFAOYSA-N 461.381 6.012 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3ccc(Cl)cc3)n2)cc1Br 34967221 GVZYPJDKQWUGOC-UHFFFAOYSA-N 469.813 5.965 0 40 JKAB Cc1cc(NC(=O)CSc2ncnc3nc(N4CCC[C@@H](C)C4)sc23)ccc1Br 35533599 HLISPWUIEVWEEN-GFCCVEGCSA-N 492.468 5.124 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cnc23)cc1 38652101 YTFYXJSMLINMRC-UHFFFAOYSA-N 477.895 5.744 0 40 JKAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1)c1ccc(C)cc1 38753098 LOONWQKEZHTJCG-JOCHJYFZSA-N 456.995 5.639 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1 44087574 CYLZCEJBUKRXQZ-UHFFFAOYSA-N 468.409 6.885 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3ccsc3c2=O)c1 57488180 QAAYWOXYKVTIAJ-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB O=C(NCc1ccc(Oc2ccc(F)cc2)nc1)NCc1ccc(Oc2ccc(F)cc2)nc1 57992831 RKZGXGYPPPNEJA-UHFFFAOYSA-N 462.456 5.339 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)c4ccc(-c5ccccc5)cc4)sc3c2)c1 59497938 VNOKHRPKHFIATC-UHFFFAOYSA-N 494.641 7.499 0 40 JKAB CSc1cccc(-n2nc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c3ccccc3c2=O)c1 64950165 KTCVWISISQNBSY-UHFFFAOYSA-N 480.471 5.843 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)cc1 67216508 CGVVVKFAJYNSEV-UHFFFAOYSA-N 484.046 6.174 0 40 JKAB CCc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C(C)C)cc3)n2)cc1 67245161 ARXMXYGFACERPJ-UHFFFAOYSA-N 467.616 5.976 0 40 JKAB CC(C)(C)OC(=O)NCCCC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 70051626 MYQXEVZHWDILHG-MHZLTWQESA-N 482.577 5.063 0 40 JKAB in-vitro O=c1c2sccc2nc(SCc2ccc(F)cc2Cl)n1-c1ccc(Br)cc1 71327551 KBLOXWPIZLHFNW-UHFFFAOYSA-N 481.799 6.295 0 40 JKAB O=C1C2=C(C(c3ccccc3)=NCCN2)[C@H](c2ccc(F)cc2)N1c1cccc(C(F)(F)F)c1 96834724 KQXGLJJFXPVKCC-DEOSSOPVSA-N 465.450 5.279 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(O)=C2[C@@H]1c1ccccc1F 100425375 JGFDXCSKDDZJGE-UDNBHOFDSA-N 496.626 8.265 0 40 JKAB COc1c2c(cc3c1[C@H](CC(=O)[C@]1(C)CC4=C(CCCC4(C)C)C[C@H]1C)N(C)CC3)OCO2 100757888 NHRVEPPXQUAVEI-SSVXIMEWSA-N 453.623 5.855 0 40 JKAB biogenic COc1ccc([C@@H]2CC3=Nc4ncnn4[C@@H](c4cccc5ccccc45)C3=C(O)C2)c(OC)c1 102602047 BUUQXBNIZBVJKB-QUGAMOGWSA-N 452.514 5.514 0 40 JKAB COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1CN1CCCC[C@H]1c1cccnc1 102951087 OGINYXKCGXTSFR-XCZPVHLTSA-N 452.602 5.534 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc2sc3c(c2c1=O)CCCC3 104356429 QBNGDQCXLMJTQS-UHFFFAOYSA-N 468.431 5.394 0 40 JKAB C[C@@H]1CCc2cc(F)cc3c(O)c(CCc4c(O)c5cc(F)cc6c5n(c4=O)[C@H](C)CC6)c(O)c1c23 106947439 RPGQPWPKHXVZDL-ZIAGYGMSSA-N 491.534 5.892 0 40 JKAB Cc1ccc(Cl)c(OCc2nnc3n2N=C(c2ccc(Cl)cc2)[C@H](c2ccccc2)S3)c1 108277819 JDLQJNJJJSHQBU-QHCPKHFHSA-N 481.408 6.572 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 222693700 GCNGBYZOPDQLOP-QHCPKHFHSA-N 485.411 5.067 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 222819606 RXMZTYLCRYJVKU-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1C[C@@H]1CCCO1 223301774 DXRIHTNRCXHWKH-WQTXXOFMSA-N 473.429 5.331 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 223317198 CHEHKRPKNZDVON-OAQYLSRUSA-N 481.489 6.198 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 223318947 GCSQZEWTDAPOHY-LJQANCHMSA-N 479.448 5.631 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1Cl 223356774 SQASVDYHVBXCOM-VWLOTQADSA-N 483.439 5.702 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 223486281 YYCOXGJZKBWQED-NRFANRHFSA-N 465.421 5.267 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C 223540962 VGOTZDNNYLDWGX-ATIYNZHBSA-N 493.047 5.582 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 223696756 JBHLZUSAQZIXQF-QDPGVEIFSA-N 474.620 5.540 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 223815310 NIGHNWURMPNNMR-FNZWTVRRSA-N 497.466 6.091 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)cc1 223982782 XVWUHCFULOBYBD-DQEYMECFSA-N 459.619 5.524 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 224157812 KYCFJQYFUDPLOG-RUZDIDTESA-N 479.020 5.274 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224312108 QCNPPLMZWQEGRL-INIZCTEOSA-N 485.452 5.555 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 224388117 SUHVEJVYNSTYMH-QGZVFWFLSA-N 467.462 5.416 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 224424033 SAEGUWZPPUBKOC-QFIPXVFZSA-N 481.420 5.105 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224447107 XIAXGOPJWHLZEU-RPWUZVMVSA-N 463.965 6.620 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 224476065 TYVUUKPTXKBRIS-QFIPXVFZSA-N 481.851 6.056 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccc(C(C)(C)C)cc1 224521101 IMBOWNBHWVJYJO-UHFFFAOYSA-N 482.418 6.977 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(C)cc1 224553427 UAWZLQWHJYRDJH-AREMUKBSSA-N 466.622 5.029 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 224693849 KIRMQYCYFGVBKK-QHCPKHFHSA-N 459.030 5.224 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 224699811 KMMGGEWMRGYRRX-AREMUKBSSA-N 465.037 6.005 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)c(OC)c1 224803086 FQFRHOCSLRZVDL-ZEQRLZLVSA-N 450.608 5.275 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224841247 HFJHVKVLCLLYFI-HHHXNRCGSA-N 488.603 5.212 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 224876914 NBASVSMLWGNFNI-OAQYLSRUSA-N 453.385 5.255 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)ccc1F 224896671 CSWJQUOIZZNWMX-FTJBHMTQSA-N 462.638 6.630 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)ccc1F 224908910 UXIRTWQMPOWRIU-JWQCQUIFSA-N 477.008 6.459 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)c1ccc(Cl)cc1Cl 224925797 DBTWXVKCIYLBBJ-UHFFFAOYSA-N 467.418 5.190 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224933616 IPCRRQNVIGCPPV-GOSISDBHSA-N 477.476 6.167 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4ccc(F)cc4)CC3)o2)c(OC)c1 224936555 MAFCAXHBTIVBJK-UHFFFAOYSA-N 487.531 5.127 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)cc2)S(C)(=O)=O)c1 224975425 SEPVZICTFUPEMK-UHFFFAOYSA-N 491.657 5.512 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)ccc2C)c1 225003758 LRPRZXIUAGNAPD-UHFFFAOYSA-N 499.017 5.528 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1ccco1 225038160 ORTPBRFGBHMQAJ-RRPNLBNLSA-N 485.657 5.616 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 225288413 VZGHRBPSDNDBAU-AREMUKBSSA-N 463.021 5.439 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 225529557 HHVLKUYVBDKJFT-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 225586344 TWBQSFHPYTZHOT-IERDGZPVSA-N 451.394 5.094 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225632760 XHKYJLVEBMOSEF-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB Cc1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225803092 ZGNDDYXJUJJKLA-MRXNPFEDSA-N 473.019 5.113 0 40 JKAB FC(F)(F)c1cc(N2CCCCCC2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225919657 ATZFHDWJJCBEMU-UHFFFAOYSA-N 475.540 5.622 0 40 JKAB CCC[Sn](CCC)(CCC)[Sn](CCC)(CCC)CCC 231968560 CHDQWXWJKCWMFY-UHFFFAOYSA-N 495.956 7.422 0 40 JKAB C[C@@H]1C[C@@H](C)CN(CCC(=O)O[C@@H]2CC[C@@H]3[C@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)C1 253502250 UZYZRISMGTUDCJ-HAWVYHSASA-N 457.699 5.878 0 40 JKAB CCNC(=O)N1C[C@@]2(CC[C@@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@@H]4CC[C@@]32C)OCCO6)OC1(C)C 253530319 AUHGSFJWFOFKRZ-SDOGHZAGSA-N 472.670 5.229 0 40 JKAB biogenic CC(C)=CCC[C@@]1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)Cn4ccc5ccccc54)C[C@@H]3C[C@@H]21 257295781 QZVDCBXZTPLVAS-JDNQHTDSSA-N 498.667 6.534 0 40 JKAB COc1cc(C(=O)N(CC(=O)O)Cc2ccccc2)cc2c1O[C@](C)(Cc1ccc(Cl)c(F)c1)C2 257343523 ZTIVWPNXAAGLJN-HHHXNRCGSA-N 497.950 5.151 0 40 JKAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 260833361 VJZYDLTUTSYFEE-ZBFHGGJFSA-N 482.249 5.946 0 40 JKAB O=C(COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1Cl)Nc1ccc(Cl)c(Cl)c1 408554639 SKPYHFWVFXFXTK-SXGWCWSVSA-N 473.743 6.157 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 408555944 XYDRHZFKHNWMSL-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1Cl 408558774 SNFVBLJLCDHVAN-QHCPKHFHSA-N 494.827 7.013 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C(\Sc2nnc(C)o2)C(=O)O)cc1 408631604 KRUXJVNTIYKUME-ZDLGFXPLSA-N 461.337 5.246 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408635168 XMMVRXOICNWCDI-ZDLGFXPLSA-N 492.771 6.910 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(C(=O)Nc5ccccc5)c4)cc3)C(=O)[C@@H]2C1 408684313 OSFFPMVSAWYKFM-LOSJGSFVSA-N 479.536 5.037 0 40 JKAB Cc1ccc(C)n1NC(=O)c1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 408687859 VGYBGYLAPOMYFV-UHFFFAOYSA-N 497.165 5.903 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2cccc(Cl)c2)cc1 408695321 PXAIDAWNNSQKSI-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2cccc(Cl)c2C)n1 408698363 MXWLGJHMCYKJGB-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB O=C(Nc1cccc(Br)c1)[C@H]1[C@@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)O 408721394 GSJIRFHZTWFMDW-NAVOZUGXSA-N 476.370 5.842 0 40 JKAB CC1CCN(C(=S)Oc2c(Br)cc(-c3ccccc3)cc2Br)CC1 408722397 SZSYNUYFARFWOH-UHFFFAOYSA-N 469.242 6.274 0 40 JKAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1 408751191 XNXFAYWNXQSGCF-NHCUHLMSSA-N 476.623 6.571 0 40 JKAB COc1ccc(OC)c(COc2ccc(/C=C3\S[C](Nc4cc(Cl)ccc4C)NC3=O)cc2)c1 408805514 KYAPAOUKJYHBLL-UHFFFAOYSA-N 496.008 6.008 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 408971712 JZVMBALSGWKQQO-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409011962 PILBCLRDFHYHNP-FYJGNVAPSA-N 492.915 5.113 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3cccc4ccccc34)c(OCC)c2)C1=O 409057719 KSPWOYBZNHNJKF-UQQQWYQISA-N 461.583 6.654 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2)N1CCN(c2ccccc2)CC1 409183705 UFBRYEXHMSNXKO-YMGWWJNLSA-N 463.625 5.946 0 40 JKAB O=C(O[C@@H](C(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccc(Cn2nnc3ccccc32)cc1 409183906 UVCKEYVYKFPIKU-HHHXNRCGSA-N 481.939 5.914 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(Br)cc2CNc2ccccc2Cl)c1 409184656 YSMXMKWOQHRUGX-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409209494 BXYOUHVKEMFUCT-SGEFVQMOSA-N 466.784 6.521 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC 409235153 BEVQJSIKTFJEES-PVGUKEHMSA-N 474.966 5.201 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)N1c1ccccc1 409340369 VWALRBIRALZRBO-AREMUKBSSA-N 459.376 7.359 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409358356 FBQDYDUIEDXQGE-UHFFFAOYSA-N 465.019 5.563 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409358399 FXMGNFVRLAUMLE-UHFFFAOYSA-N 465.019 5.563 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409359548 OVEIGCQVCFHSFO-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 409364230 WFWPDOQPRZOZGE-UHFFFAOYSA-N 495.630 5.048 0 40 JKAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(Cc1ccc(C(C)C)cc1)CC2 643581703 SMARFPKJQCPTQA-SQHAQQRYSA-N 499.740 5.018 0 40 JKAB O=C(CCC1CCCCC1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643581994 MTAJPXYAFYCJHU-LJAQVGFWSA-N 482.668 6.992 0 40 JKAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)CCC3CCC3)C[C@H]2Oc2ccccc2C1=O 643582407 YDWKDHZXSNZABK-CLJLJLNGSA-N 470.654 5.058 0 40 JKAB CN(C(=O)CN1CCC[C@@H]1c1csc(NC(=O)c2ccc(C(F)(F)F)cc2)n1)C1CCCCC1 1615189475 RPQZXYIFZVNZEH-HXUWFJFHSA-N 494.583 5.342 0 40 JKAB CC(C)N1CCOc2ccccc2CCCCC2(CCN(C(=O)CCc3ccccc3)CC2)C1=O 2037884807 HUADAGCOCYOGBB-UHFFFAOYSA-N 476.661 5.270 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCCCn3ccnc3C)cc2Cc2cccc(c2)C1 2037949506 OCGZBMRBTXQCAA-UHFFFAOYSA-N 488.676 5.377 0 40 JKAB COc1ccc(-c2oc3c(ccc4cccnc43)c2CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cc1 2049252002 NXDOJIYZIIJGTD-BKMJKUGQSA-N 483.612 5.580 0 40 JKAB O=C(COc1c(Br)cc(Br)cc1Br)Nc1ccc(Cl)cc1 692821 IJBXZKPJQNSSBE-UHFFFAOYSA-N 498.396 5.645 0 40 JKAB O=C(NCc1cccs1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865832 FKNSACSTOVJNFP-CMPLNLGQSA-N 491.358 5.359 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 884441 XXAORKSWRDUIKT-UHFFFAOYSA-N 477.655 5.950 0 40 JKAB COc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)cc1OC 999512 AZPIMZRPRUPPJH-KXBFYZLASA-N 480.874 5.466 0 40 JKAB COc1cc2cc(CN(Cc3ccc(Cl)cc3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC 1335764 PNMPZMGRTNXBGJ-UHFFFAOYSA-N 491.975 5.111 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NCc2ccco2)c2ccccc2)c1 1365003 YJIQYGDUOQJZHW-DEOSSOPVSA-N 473.598 5.674 0 40 JKAB CC1(C)C[C@@]2(C[C@@H](c3ccccc3)c3ccc(OCC(=O)c4ccccc4)cc3O2)NC(=O)N1 1441129 PTAUNZNILJWIMN-FIPFOOKPSA-N 456.542 5.041 0 40 JKAB COc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C)C4)c1 1465524 KCWQUPJKUKZBCU-MRXNPFEDSA-N 491.638 5.311 0 40 JKAB O=C(O)c1cc(-c2ccc(-c3cccc(Cl)c3Cl)o2)nc2ccc(Br)cc12 1790020 WHBCJNARYYGNFE-UHFFFAOYSA-N 463.114 6.929 0 40 JKAB COc1ccc(CSc2nnc3n(-c4ccccc4)c(=O)c4c5c(sc4n23)CCC[C@H]5C)cc1 1792442 NKTXKIKHOUKDEM-MRXNPFEDSA-N 488.638 5.836 0 40 JKAB CC(C)(c1ccc(OC(=O)/C=C/c2ccccc2)cc1)c1ccc(OC(=O)/C=C/c2ccccc2)cc1 1863238 LVNXEGVQTQFFHD-RNIAWFEPSA-N 488.583 7.250 0 40 JKAB biogenic COc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(Br)c1OC(C)=O 2082878 UKGGGZAPPSHGFL-WOJGMQOQSA-N 472.335 5.025 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)C2=NC3=C(CCc4ccccc43)[C@@H](c3cccs3)N12 2181253 HFNHMNVDWCQQET-QHCPKHFHSA-N 489.000 5.869 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2Cc2ccco2)cc1 2447139 XYZQCSFWCZRSGN-UHFFFAOYSA-N 486.956 5.330 0 40 JKAB CCCCCC[C@H](C)n1nc(O)c2c1NC(=O)CS[C@H]2c1ccc(Br)cc1 2605588 OSVMSWUEFJVHMO-UGSOOPFHSA-N 452.418 5.657 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@H](C2)CC(c2csc(NC(=O)c5ccc(Cl)cc5Cl)n2)(C4)C3)cc1 2683859 VTNVBHLOHCWTKW-SDNPYZKWSA-N 497.491 7.800 0 40 JKAB COc1cccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2ccccc2O3)c1 2691156 HDUOMPUWEKIKKY-UHFFFAOYSA-N 469.566 5.888 0 40 JKAB CCOc1ccc(C(=O)c2cn(Cc3cccc(C)c3)c3cc(OC)c(OC)cc3c2=O)cc1 2693182 VDSKXKKYTWDXCZ-UHFFFAOYSA-N 457.526 5.005 0 40 JKAB COC(=O)c1c(NC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)sc2c1CCCC2 2768587 XDJQHUUTSGXUDK-UHFFFAOYSA-N 491.012 6.843 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccccc1C(=O)Nc1cccc2ccccc12 3095513 ZQAUZPLBGXPZQF-UHFFFAOYSA-N 492.316 5.949 0 40 JKAB CCCCc1ccc(N[C@@H](CC(=O)c2ccc(OC)cc2)c2ccc(Br)cc2)cc1 3187041 QWZFVQQWZZPKGK-VWLOTQADSA-N 466.419 7.227 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1 3281572 BSURPVMIUNXYTD-UHFFFAOYSA-N 452.576 5.204 0 40 JKAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1c(F)c(F)c(F)c(F)c1F 3290488 YCLPYBZJGGBFAX-UHFFFAOYSA-N 494.441 5.557 0 40 JKAB CC(C)(C)NC(=O)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1 3291038 QRNHITCKBAFQPI-UHFFFAOYSA-N 479.650 5.007 0 40 JKAB CCCn1c(Sc2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)nc2ccccc2c1=O 3299039 NNORGJJSUSWFGY-UHFFFAOYSA-N 491.686 5.437 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)oc1ccccc12 3325037 MSJDFNUITMBKMH-QHCPKHFHSA-N 490.909 7.342 0 40 JKAB COc1ccc(N(CCC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)c(C)c2)cc1 3328067 QVCLDAZVAGUMTR-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)c1ccc(OC(F)F)cc1OC(F)F 3444245 UINRPOGOVMBSSS-UHFFFAOYSA-N 467.444 5.323 0 40 JKAB CC[C@](C)(C(=O)Nc1c(C)cccc1C)N(C)C(=O)c1cc(-c2ccccc2)nc2ccccc12 3770959 CCPJUTVYYPQGKG-SSEXGKCCSA-N 465.597 6.398 0 40 JKAB Cc1ccc(NC2(c3nnnn3-c3cccc(C(F)(F)F)c3)CCC(C(C)(C)C)CC2)cc1 4256003 JSZDHMSJQQWSJS-UHFFFAOYSA-N 457.544 6.533 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1sc2nc(C)cc(C)c2c1N 8435615 BPVWCTZLAKMQDH-UHFFFAOYSA-N 451.573 5.653 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cc(-c4ccc(C(C)C)cc4)nc4ccccc34)sc2c1 8455820 GPFMJPZISWKSFF-UHFFFAOYSA-N 467.594 7.286 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3cccc(N4CCCC4=O)c3)nnc2-c2ccncc2)cc1C 8707549 NNTGDAQUIQKMCV-UHFFFAOYSA-N 483.597 5.048 0 40 JKAB Cc1cc(C)cc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 8759649 GJXIAWJVILCNOQ-OAQYLSRUSA-N 457.549 5.782 0 40 JKAB O=C(OC[C@H]1CCCN2CCCC[C@H]12)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 8782792 UATSORGDFWLUQU-UKRRQHHQSA-N 498.958 5.551 0 40 JKAB O=C(Nc1c(-c2ccc3ccccc3c2)nc2ccccn12)c1cccc(I)c1 8833844 CSYUUWJVWRQGQC-UHFFFAOYSA-N 489.316 6.011 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C(F)(F)F)cc3)cs2)cc1 8852897 OFYMIWLRQKZQHN-UHFFFAOYSA-N 465.522 5.382 0 40 JKAB Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1 8854638 ZPKUFOYVVTYVDV-UHFFFAOYSA-N 479.399 5.914 0 40 JKAB CCc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 8871275 DLFHQMQEMUVFGK-OAQYLSRUSA-N 474.004 6.242 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccco2)c1 8901019 RYJDBNMXSVDLSZ-UHFFFAOYSA-N 494.139 5.318 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nc(SC(C)C)ncc2Cl)cc1 8916969 KCXPWATZJXAWDF-UHFFFAOYSA-N 495.988 6.259 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)c4ccccc4)c2)N3)C1 8919832 XPKGHSVVCLGOIJ-CYFREDJKSA-N 474.626 6.937 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)/C=C/c4ccc(Cl)cc4)c3)o2)cc1 9062252 XQNNQCRTOZIFCC-VGOFMYFVSA-N 474.904 5.303 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)N(C2=N[C@@H](C)CS2)c2ccc(Cl)cc2)cc1 9125577 RBLJAJPWKMLLRO-AWEZNQCLSA-N 455.967 5.662 0 40 JKAB CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1ccc(-c2ccc(Br)cc2)o1 9193070 CEJGBNRZEGUVCB-AWEZNQCLSA-N 457.393 6.349 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1)c1ccccc1 9227754 VUQCMSRGVDRMOH-UHFFFAOYSA-N 470.594 5.172 0 40 JKAB COc1ccc(CN(C(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)C2CC2)cc1 9255772 JCRBICRWLQSUGC-UHFFFAOYSA-N 488.968 5.093 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)c(Br)c1 9307395 LRBDGNUYXDJESR-UHFFFAOYSA-N 473.440 5.581 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1 9354691 XPKRKMLPXXDKTE-UHFFFAOYSA-N 485.631 5.076 0 40 JKAB COc1ccc(-c2nnc(Nc3ccc4c(c3)ncn4-c3ccccc3C)c3ccccc23)cc1 9424509 KVFICGLWAOJUBM-UHFFFAOYSA-N 457.537 6.696 0 40 JKAB CCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 9435961 KSFXVRZFXVGMKD-INIZCTEOSA-N 477.001 5.273 0 40 JKAB COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSCc2ccccc2)c1OC 9444046 WATZNLSLCJCITO-FQEVSTJZSA-N 452.601 5.376 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)n2)cc1 9463901 VFDBMFBIAHTDCE-UHFFFAOYSA-N 483.644 5.128 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2C2CCCCC2)c1 9491093 RKRUUUAYTBJCNP-UHFFFAOYSA-N 465.623 5.443 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)N[C@@H]1CCCc2ccccc21 9496313 IOFWQKZJNLQQGL-RBBKRZOGSA-N 483.037 5.063 0 40 JKAB c1ccc(C(c2ccccc2)c2noc(CSc3nnc(-c4ccco4)n3-c3ccccc3)n2)cc1 9592648 JIYKLSQCBPCIGG-UHFFFAOYSA-N 491.576 6.383 0 40 JKAB CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(CC)c5ccccc5)cc4)ccc1c23 9640094 DNVIAOIAIUKMCS-UHFFFAOYSA-N 499.592 5.287 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)s2)C(=O)N1Cc1c(F)cccc1Cl 9720657 BKNDKEYYSUPCDX-ZDLGFXPLSA-N 496.437 7.582 0 40 JKAB Cc1noc(C)c1COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1 9723702 BQQXIPPJSDGSKY-SANMLTNESA-N 469.497 5.370 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1)Nc1ccccc1F 9749981 JBRJVPFDUZANDY-UHFFFAOYSA-N 465.531 5.122 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1)NCc1ccccc1Cl 9750199 ZXXFXOPDICUNLC-UHFFFAOYSA-N 496.013 5.314 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc(OCc3ccccc3)c2)n2ncnc2N1 9892451 SEGJEVFBTWLNMD-RUZDIDTESA-N 451.530 5.093 0 40 JKAB O=C(Oc1ccccc1CN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1ccco1 9905657 KZJWRLKXOQXVNC-UHFFFAOYSA-N 492.940 5.308 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1Cl 10034928 TZDOSJRDTJXEJG-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3o2)cc(OC)c1OC 10120281 RVURNKXVHXRUGB-UHFFFAOYSA-N 468.893 5.192 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 10314678 JSTWDQJXEMRQMG-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 12039859 VBKKPHGIRYZBOH-UHFFFAOYSA-N 481.379 5.715 0 40 JKAB O=C(N[C@@H](c1ccccc1)c1cccs1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 12110881 VRHYPBSDBMVPCH-QHCPKHFHSA-N 466.559 5.207 0 40 JKAB COc1cc([C@H]2c3cccn3CCN2C(=O)Nc2ccc(C(C)(C)C)cc2)cc(OC)c1OC 12344948 ZYRWBDVEIOIEHH-DEOSSOPVSA-N 463.578 5.449 0 40 JKAB COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3N=C3N(Cc4ccccc4)c4ccccc4N32)cc1 12612080 RJOJLTIJLFTDPA-PMERELPUSA-N 497.602 6.807 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)cc1 12621559 WGESTUXHMWUGKV-KRWDZBQOSA-N 458.587 5.444 0 40 JKAB O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1 12629560 IGCQJUSXFVCMND-UHFFFAOYSA-N 497.502 5.004 0 40 JKAB C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 12776622 BURCYANXRBXPRI-GOSISDBHSA-N 471.630 5.681 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1 12857408 NHFJUGKTXJIZTE-QGZVFWFLSA-N 487.581 5.989 0 40 JKAB Cc1cc(C)cc(N(CCC(=O)NC2CCC(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 13026704 PIQVVOSNKUMPQG-UHFFFAOYSA-N 463.043 5.237 0 40 JKAB O=C(O)c1ccc(Cl)c(S(=O)(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c1 13068683 GYZDSVUNRVXIRB-GOSISDBHSA-N 489.380 5.283 0 40 JKAB CCC(=O)c1cc(C)ccc1OC(=O)c1oc2ccccc2c1CSc1nc(C)cs1 13095182 VZTSTRHOAQDXFW-UHFFFAOYSA-N 451.569 6.610 0 40 JKAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(=O)N[C@H](C)C(C)C)c(C)c1 13098872 FTMDTKULRRKUKL-OAQYLSRUSA-N 472.658 5.881 0 40 JKAB CCOc1ccccc1OCCCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 13108980 WWFUKIAFUHKCBF-UHFFFAOYSA-N 451.375 6.313 0 40 JKAB COc1cc(CNC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)ccc1OCc1ccccc1 13117293 CQWPEIFLJKSUMD-UHFFFAOYSA-N 470.525 5.358 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 13494719 ICGCJYJCDJNCRO-RUZDIDTESA-N 488.636 5.212 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 13498276 FCIGAXWDYSFGPW-VWLOTQADSA-N 466.672 5.743 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499600 YOXNPEVMPNLKFN-NDEPHWFRSA-N 498.675 6.099 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500490 QXVHOOIMVGBAGX-AREMUKBSSA-N 498.656 5.332 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500927 XMXKALJUQZRCNO-QHCPKHFHSA-N 476.625 5.413 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)c1ccccn1 13502129 ASXIHJYEPYWQAE-RUZDIDTESA-N 463.528 5.192 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3ccccc3Cl)c(C)nc2n1Cc1ccc(OC)cc1 13509676 XLMYVWDJAVAJKF-UHFFFAOYSA-N 477.996 6.437 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl 13634492 RRVAWSDRWHWLND-VXGBXAGGSA-N 471.310 6.125 0 40 JKAB COc1ccc2c(=O)c(Oc3ccc(C(=O)NCCc4c[nH]c5ccc(Cl)cc45)cc3)coc2c1 13683584 QKXYKQLWFOIZEC-UHFFFAOYSA-N 488.927 5.701 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(COc4ccc(C)cc4C)n3C)n2)cc1 13879420 VDPXZHIEUNREGK-UHFFFAOYSA-N 479.631 5.174 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccccc1I 14272306 UNUBMZOEQPVNKZ-UHFFFAOYSA-N 470.266 5.360 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Br)cc4)cc3O)nc2c1 14275071 BXMXAASQWXQJRQ-UHFFFAOYSA-N 496.386 5.652 0 40 JKAB CCOc1ccc(-n2c(SCc3nnc(-c4ccc(Cl)cc4)o3)nc3ccccc32)cc1 14358237 BAWQKVNOZXRNAJ-UHFFFAOYSA-N 462.962 6.420 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 14980275 FMIMFCRXYXVFTA-SLNRVFPDSA-N 454.695 7.442 0 40 JKAB CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc21 15150970 FBRKYRSUSJWLHH-QLWBXOBMSA-N 478.633 5.102 0 40 JKAB biogenic,in-vitro O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1cccc2ccccc12 15230637 XYPFJIOAKBZQRO-UHFFFAOYSA-N 474.010 6.897 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N(CCc2ccccc2)Cc2ccccc2)CC1 15962980 YLBQNFWWPDQSRZ-UHFFFAOYSA-N 461.005 5.464 0 40 JKAB CCOC(=O)[C@H](CC)Sc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1 16757788 IBXMWAPKZZRVCD-FQEVSTJZSA-N 451.979 6.175 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c(-c4ccc(C)cc4)csc3c(=O)n2CC)cc1 16846741 JDFLILVVFKKFHH-UHFFFAOYSA-N 463.628 5.747 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cccc(Br)c1 17083445 GHVMTUFSXHIUHZ-QHCPKHFHSA-N 470.750 5.110 0 40 JKAB O=C(Cc1csc(-c2cccs2)n1)Nc1ccnn1Cc1ccc(Br)cc1 18090470 QABDMGNSWKHAOG-UHFFFAOYSA-N 459.394 5.060 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 19934052 RNHXAYASRZFBKN-UHFFFAOYSA-N 486.977 5.350 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 20106858 UKIHHHSTDKIMFR-OAQYLSRUSA-N 480.630 5.159 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)COc3c(C)cc(Cl)cc3Cl)sc2c1 20411553 QKRHPYPCIROBQF-UHFFFAOYSA-N 467.374 5.886 0 40 JKAB COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 20481976 ITVXTXZFUIBKKA-QGZVFWFLSA-N 472.994 5.257 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1 21595761 MNYNVYITEWBTPT-FYWRMAATSA-N 473.579 5.787 0 40 JKAB Cc1ccc(-c2noc(CN(CC(C)C)C(=O)c3cccc(OCc4ccccc4Cl)c3)n2)cc1 22255438 YPSWXSLGTGWQHA-UHFFFAOYSA-N 490.003 6.576 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)cc1 22563150 OSCZSLHUJOZPRV-IBGZPJMESA-N 456.586 7.323 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24610081 ODTANZMBBJKGCN-UHFFFAOYSA-N 484.618 5.157 0 40 JKAB CC(=O)Nc1ccc(F)c(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccccc2)c1 25602092 GGJYVFXRSWVWOI-UHFFFAOYSA-N 479.515 5.496 0 40 JKAB CC(C)c1ccccc1N(C(=O)C1CCN(C(=O)c2cccs2)CC1)c1nc2ccccc2s1 25723986 QSOKCZLLTYMCDQ-UHFFFAOYSA-N 489.666 6.698 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1C(=O)N1CCC(C)CC1 26119401 NUEDJLWARWVTTN-UHFFFAOYSA-N 473.447 5.388 0 40 JKAB Cc1ccc(OCCCOc2c(Cl)cc(Cl)cc2/C=C2\SC(=S)N=C2O)cc1 26675863 IEQMEHBMHSQUHY-YVLHZVERSA-N 454.400 6.479 0 40 JKAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21 28206613 DUDIDZCPCJZTTR-UHFFFAOYSA-N 470.550 5.483 0 40 JKAB COc1cccc(NC(=O)c2nc(SCc3ccc(Cl)cc3)ncc2Br)c1 28291972 KVTBWLRIVCWMFT-UHFFFAOYSA-N 464.772 5.446 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 30848736 PPRYDEIWBZCFED-XMMPIXPASA-N 495.000 6.090 0 40 JKAB C[C@H](NC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)C(c1ccccc1)c1ccccc1 31380228 XEMNSZXBRKTZJP-IBGZPJMESA-N 462.540 5.154 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 32115083 WLCQSCGEEWNLIQ-UHFFFAOYSA-N 463.320 6.972 0 40 JKAB C[C@@H](OC(=O)c1ccccc1OCCOc1ccccc1)C(=O)Nc1ccc(Br)cc1 32910192 RJKROEANWLVZHG-QGZVFWFLSA-N 484.346 5.091 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2c(-c3ccccc3)csc2c1=O 33022353 GXVNEPQHKKTWFU-UHFFFAOYSA-N 459.955 5.185 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3cccn3-c3cccc(C(F)(F)F)c3)C(O)=NC2=S)cc1 33596388 KJZQHITVXIRLRK-XSFVSMFZSA-N 469.488 5.730 0 40 JKAB CCOc1c(Cl)cc(C(=O)Nc2cc(Cl)ccc2Cl)cc1OCc1ccccc1 34703646 VWHPTSNEYUCFPP-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccc(C)c(Cl)c2)cc1 44802838 SHHYYDCTODSQGT-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB O=c1c2sccc2n2c(SCc3cccc(C(F)(F)F)c3)nnc2n1Cc1ccc(F)cc1 45922231 XMTSHMBFBXIHLH-UHFFFAOYSA-N 490.507 5.604 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)N(C)CCCc3cc(-c4cccc(F)c4)n[nH]3)cccc2c1=O 48339775 SIOGLZBRXKLMTD-UHFFFAOYSA-N 495.554 6.002 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc(Br)cc1 51357540 MQGRISWAGWFAHG-UHFFFAOYSA-N 498.377 5.077 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)Cc3ccccc3)cccc2c1Cl 57315917 RNAPJKZTJNATHW-UHFFFAOYSA-N 460.024 5.139 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(OCC)cc4)cc23)cc1 67290542 ZNCKMXLICYTVCR-UHFFFAOYSA-N 460.603 5.868 0 40 JKAB CCOc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccccn2)cc1 67295029 IMYGHQIVNOCAHR-RWEWTDSWSA-N 464.319 5.474 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2N(C(=O)OC(C)(C)C)C2CCCC2)cc1 72215661 HYFFWFRYFDFJNI-DEOSSOPVSA-N 499.677 5.990 0 40 JKAB COc1cc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCC/C=C/4)ccc1O 79190638 YYYNXPWXUTUFAG-AFVPNGALSA-N 494.540 5.029 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(OC(C)C)cc2)cc1 85876989 CDDHAXIBBPNNSQ-HXUWFJFHSA-N 472.493 5.402 0 40 JKAB biogenic CC(=O)Oc1ccc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)cc2)cc1 89265731 BLQIDSZYVCRTIM-UHFFFAOYSA-N 484.474 5.387 0 40 JKAB COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(OC)ccc2c(=O)c(-c3ccc(OC)cc3)coc12 96114663 PYOYTUNZNDNATB-QFIPXVFZSA-N 474.509 5.181 0 40 JKAB biogenic COC(=O)C[C@@H](c1ccc2ncccc2c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115351 FZBPITLPJSNAHH-IBGZPJMESA-N 467.477 5.114 0 40 JKAB biogenic O=C(COc1ccccc1Cl)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 96398749 GYOIJOBFHJTURY-TWNBJZMYSA-N 469.031 6.665 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)/C(=C\c1cccs1)n1nnnc1-c1ccccc1 96523367 DBOPMLYGJOSDKM-XDHOZWIPSA-N 456.358 5.023 0 40 JKAB O=C(c1ccccc1)C(C(=O)c1ccccc1)[C@@H](c1ccccc1)c1nc2ccccc2[nH]c1=O 101196580 BZYVAJTWCVKIHC-RUZDIDTESA-N 458.517 5.437 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=S)Nc3cccc(Cl)c3)[C@@H](c3ccco3)C2=C(O)C1 102508182 ILIGHNOQMZGEOX-DEOSSOPVSA-N 478.017 7.596 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCC(=O)Nc4ccc(C)c(C)c4)cc3)C2=O)cc1 106703007 IQAGETPGOBYJSB-MYYYXRDXSA-N 486.593 5.866 0 40 JKAB CSc1ccc([C@@H]2Nn3c(nnc3[C@H]3CCCO3)S[C@@H]2C(=O)c2ccc(C)c(C)c2)cc1 195532223 XKJZXHRPGZQTAP-URVUXULASA-N 466.632 5.110 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OCC(=O)OC 214415173 GYPMDIJSLLOCFY-DJKKODMXSA-N 496.368 5.180 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 222486065 XPSQKQFPEFBXNC-HFZDXXHNSA-N 452.639 5.473 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl 222889861 NGETXUVPDWACPP-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 223012842 QMPGGIDCWXGOCF-QGZVFWFLSA-N 487.427 5.857 0 40 JKAB COc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 223027947 HZYFRFMXRFRKDK-INIZCTEOSA-N 497.488 5.567 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 223040831 FQGWOWVQMLAVCY-SFHVURJKSA-N 481.489 5.869 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 223144640 BWDOWNIBHLKVQE-HOTGVXAUSA-N 497.886 5.527 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 223180898 KHUJPSMPSMQAIQ-SANMLTNESA-N 495.088 5.658 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 223283894 QKARFHIXSYTVCN-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 223351458 KGARYGHITBYCCF-ATIYNZHBSA-N 493.047 5.582 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 223494732 YKCFMNLOCQPGQY-HXUWFJFHSA-N 469.840 5.911 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223503544 IVLFQVPQOUOLFH-LJAQVGFWSA-N 482.555 5.291 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1 223790904 LILFPLUGWKVMRF-FTJBHMTQSA-N 454.599 5.757 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc2c(c1)oc1ccccc12 223900076 FFXPAFPSTZSLIY-UHFFFAOYSA-N 474.513 5.559 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 223936198 CEEIMKVPAWEECQ-JOCHJYFZSA-N 465.421 5.268 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 223974512 UJKHSKXDWGARRV-HNNXBMFYSA-N 483.823 5.502 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 224197036 VWLIMWLPAAPSJQ-DNQXCXABSA-N 479.436 6.665 0 40 JKAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccc(C)c(C)c1 224263715 HDYTZSPIQUVHKC-KRWDZBQOSA-N 499.445 5.144 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1C 224282171 ANZDMTXJNJLHLV-RPBOFIJWSA-N 494.447 7.442 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224320865 LAFWKURASXYCDB-NSOVKSMOSA-N 466.654 6.592 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 224423498 AJPUAMHKNVFSDC-VWLOTQADSA-N 499.001 5.716 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 224444421 HUIUMUAZOBLERN-XZOQPEGZSA-N 482.005 6.795 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(Cl)cc2Cl)cc1 224446688 KSMOOXQYPQZEFW-NDENLUEZSA-N 461.370 5.151 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1cccc(Cl)c1 224494823 HVXACFGGDDKFMW-UHFFFAOYSA-N 471.984 6.837 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224761369 LHMFLSHQNNOXRX-VWLOTQADSA-N 454.630 5.635 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 224778428 WYPAFTCTDIVHGX-INIZCTEOSA-N 453.435 5.170 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224831984 ZYQBHXVZZVAPPL-SSEXGKCCSA-N 482.668 5.935 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1Cl 224949143 KOVULVYWAGMJTH-DHIUTWEWSA-N 461.978 5.106 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccs3)cc2Cl)CC1 224976744 XWQUTLCSDADHEA-PKTZIBPZSA-N 469.079 6.210 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)[nH]1 225002179 YIVLKDYRMRBFEU-RPWUZVMVSA-N 466.054 5.785 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 225218139 YZZVPSSWDWOKKM-QHCPKHFHSA-N 479.423 5.931 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225242883 ZUYVOCSKYBHDHC-HOTGVXAUSA-N 485.452 5.698 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n(-c2ccccc2)c1C 225358846 FNRKQSMSBHTMBB-URLMMPGGSA-N 496.680 6.762 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 225423458 FJGLFVGPFFAKPS-MUUNZHRXSA-N 491.075 6.056 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n(-c2ccccc2)c1C 225518467 OEESQQLBBCPHNK-IZLXSDGUSA-N 495.652 5.409 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCC1 225529409 HLBRNSMLJJXEDT-UHFFFAOYSA-N 475.460 6.699 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 225626793 PHKICZZHKCFWDF-QGZVFWFLSA-N 467.462 5.559 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3cccc(Br)c3)cc2)S(C)(=O)=O)c1 225711855 XZLLDYMJUORMSC-UHFFFAOYSA-N 487.419 5.284 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)COc1cccc(C(F)(F)F)c1 225813823 JAQRJPOCAUYYAK-UHFFFAOYSA-N 451.828 6.177 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3)c2)cs1 226067085 WRBKVWRONDLKMM-UHFFFAOYSA-N 495.601 5.087 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]23C)C1(C)C 245380354 XFGCWXJSPYRAAG-YYLYTBLOSA-N 484.765 7.808 0 40 JKAB biogenic,in-vitro Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2Cc4ccccc4CN2[C@H]3c2ccc(Br)cc2)cc1 248096803 IHCCNYSQNVISOB-ROHNOIKCSA-N 487.397 5.045 0 40 JKAB Cc1cc(S[C@@H]2C(=O)[C@H]3CC[C@@]2(C)C3(C)C)nc(S[C@@H]2C(=O)[C@H]3CC[C@@]2(C)C3(C)C)n1 253479701 RVSIIOSSRAPLCS-GRAKLTGTSA-N 458.693 5.757 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)cc1NCc1ccccn1 257225477 FGJALUWVYPWYIG-HSZRJFAPSA-N 450.586 5.645 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21 257228084 FSFSJDTUUKOWOV-YXQBFXCISA-N 457.611 5.993 0 40 JKAB Cc1ccc(C(=O)N2CCOC[C@H](Cc3ccc4ccoc4c3)C2)cc1NCc1ccccn1 257228147 FSNUYUZPOLSEAC-JOCHJYFZSA-N 455.558 5.080 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 408546830 WJHCVMPKACMCMY-JOCHJYFZSA-N 461.370 5.291 0 40 JKAB Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)ccc1-c1ccc(CO)o1 408576939 YYPLETQNAFKPHB-GXDHUFHOSA-N 458.539 5.534 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 408597386 YSAZBGMWXBUYHF-UHFFFAOYSA-N 487.610 5.402 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3c(C)cccc3C)cc2)cc1 408643426 AXXSJSUEGIQGCW-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(C)c(C)c3)C(=O)c3ccc(Cl)cc3Cl)C(=O)[C@H]2C1 408654959 RBHZHFSYNADJHE-FPOVZHCZSA-N 499.394 5.192 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(Cl)c(Cl)c1 408667361 STOFUEMCLFDTNN-UHFFFAOYSA-N 487.339 5.686 0 40 JKAB CCOc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 408670378 ZUQWJEIRKOBLRK-UHFFFAOYSA-N 476.529 5.168 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1 408695177 LZNKVIIFKWYSEY-UHFFFAOYSA-N 472.994 5.626 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2cccc(C)c2C)cc1 408698138 OBBPPXSFURUBIF-UHFFFAOYSA-N 459.933 5.553 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N(Cc1ccccc1)Cc1ccccc1 408700872 NKBQYNBUUSYEDW-UHFFFAOYSA-N 476.642 5.258 0 40 JKAB CCOc1ccc(NC(=O)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 408735344 NTRMTHNQHPZQAI-UHFFFAOYSA-N 460.537 7.007 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccnc1)C(c1ccccc1)c1ccccc1 408736590 DAZRWNUJWBLBAW-MHZLTWQESA-N 474.564 5.061 0 40 JKAB CC(C)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCCCC3)cc2s1 408749736 SRBTWRXMHISCEY-UHFFFAOYSA-N 453.633 5.923 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)S2)cc1 408782283 GULMDRYUDXQMQV-IBYCJETLSA-N 460.555 5.126 0 40 JKAB O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1 409051452 AFOLQLYWSVVOAA-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccc(Cl)cc2)c1 409098600 OJQWORIQGFCXRL-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/C=C\c3ccccc3)C2=O)ccc1Cl 409151368 GIMSMCXVIUECAF-URSQURDQSA-N 484.961 5.138 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 409176409 MQVMGDAEPCYUPU-UHFFFAOYSA-N 485.480 6.160 0 40 JKAB O=C(OCC(=O)c1cccs1)c1ccc2c(c1)C(=O)N(c1cc(C(F)(F)F)ccc1Cl)C2=O 409179376 QTCNPFIESOTATH-UHFFFAOYSA-N 493.846 5.261 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 409189570 QOSOQFDQGXJHAC-HDGMWEBWSA-N 494.330 5.965 0 40 JKAB O=C1OC(c2ccccc2Cl)=N/C1=C\c1cc(Br)ccc1OC(=O)c1ccco1 409193330 JJDXGALHBLWGEW-WJDWOHSUSA-N 472.678 5.259 0 40 JKAB Clc1ccc(OCc2ccc(Br)cc2)c(CNc2ccc(Br)cc2)c1 409199709 QEHVYIJYRWAXQK-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C1=O 409208976 BINPLRQSLNQUHV-SLDJAQPHSA-N 459.951 5.297 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@H](C)Oc1ccccc1 409351827 ZLNOLFDDOIYDGZ-INIZCTEOSA-N 489.439 5.548 0 40 JKAB CC(C)Oc1cc(Cl)ccc1-c1ccc(C(=O)O)c(COc2cccc(Cl)c2Cl)n1 585264974 CXYXKUOVGJWPNF-UHFFFAOYSA-N 466.748 6.773 0 40 JKAB CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)CN(CCC(C)C)CCCCCCCN2C(C)=O 643572851 JUFMZPJCTSQYNV-HHHXNRCGSA-N 484.729 5.066 0 40 JKAB CN(Cc1ccccc1)C(=O)CN1CCCC(C)(C)COc2ccccc2Oc2ncccc2C1 643576240 YPJLTKHSZGEAHN-UHFFFAOYSA-N 473.617 5.533 0 40 JKAB COc1ccc([C@@H](CC(=O)N[C@H]2[C@H]3CCC[C@H]2C2=C(CCCC2)C3)c2oc(C)cc(=O)c2O)cc1 1547139550 SRRDCPSCIWHXGD-BUQBWPEYSA-N 477.601 5.360 0 40 JKAB biogenic CC(C)(C)OC(=O)N1CCO[C@H](c2cccc(Nc3ncc(Cc4ccccc4)s3)n2)C1 2037835859 DFSOHRIPZXMJER-FQEVSTJZSA-N 452.580 5.181 0 40 JKAB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1c(OCC)ccc2ccccc12 684709 NWTBZNTXVWHTGF-AREMUKBSSA-N 486.597 6.037 0 40 JKAB CC(C)c1ccc([C@@H]2C3=C(NCCN=C3c3ccc(Cl)cc3)C(=O)N2c2ccccc2)cc1 709382 RZOPIMDXYGDQGE-HHHXNRCGSA-N 455.989 5.898 0 40 JKAB O=C(c1cc2cc(Br)ccc2oc1=O)N1CCS[C@H]1c1ccc(Br)cc1 713689 PQAXYGYYHQKLPA-SFHVURJKSA-N 495.192 5.206 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)[C@@H]1COc2ccccc2O1)c1ccc(F)cc1 930989 WJFDJMATZGIKIN-UKILVPOCSA-N 494.588 5.250 0 40 JKAB Cc1cccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)c1 1105880 PFRBLKHAFDWHKI-OAQYLSRUSA-N 467.447 5.010 0 40 JKAB Cc1cc(Cl)ccc1OCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1779574 PUUHCDDFBLZALF-UHFFFAOYSA-N 453.369 6.538 0 40 JKAB CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1sc2cc(Cl)ccc2c1Cl 1805055 TUYTYDPIOXTQLK-UHFFFAOYSA-N 482.845 7.115 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3n2)cc1 1864248 NSTXFZNJSOPNIB-UHFFFAOYSA-N 494.979 5.695 0 40 JKAB CCc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)OCC(C)C)ccc3c2=O)cc1 1913208 CPWLWDVWHLGHLW-UHFFFAOYSA-N 464.436 5.745 0 40 JKAB COc1ccc(C(=O)COc2ccc3c(C)c(-c4ccc(OC)c(OC)c4)c(=O)oc3c2)cc1 2161363 MYXGENVQQNTYEE-UHFFFAOYSA-N 460.482 5.056 0 40 JKAB biogenic CCOC(=O)c1c(CN2CCCC[C@@H]2C)n(-c2ccccc2)c2cc(Br)c(OC)cc12 2192333 BJDDTLCRMPWATN-KRWDZBQOSA-N 485.422 5.953 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1cccs1 2255271 XKBNDJNPXFJSNN-NHCUHLMSSA-N 482.993 6.414 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCCOc3ccc(C)cc3)n2C)cc1 2284191 GENFTYMQBLJIKQ-UHFFFAOYSA-N 474.586 5.223 0 40 JKAB Clc1ccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccccc4)[C@@H](c4ccccc4)N23)cc1 2313846 FXNUVOFDWWIZCT-KKSCSNNKSA-N 467.037 8.320 0 40 JKAB CC(C)[C@H]1Cc2c(sc3nc(SCC(=O)c4ccccc4)n(Cc4ccccc4)c(=O)c23)CO1 2320528 TVWOFZJHBKHZMF-JOCHJYFZSA-N 490.650 5.579 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)c(OC)c1 2343964 YSROHBGOMFJAAA-RPBOFIJWSA-N 490.922 5.301 0 40 JKAB COc1ccc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1Cl 2397428 NSZOUEBAJKJHSI-UHFFFAOYSA-N 476.410 6.405 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(Br)c2)s1 2420096 WEQUKFVQBSGKEY-GOSISDBHSA-N 482.359 5.028 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccc(Cl)c2)N2N=CNC2=N3)c(OC)c1 2449872 HYXWPFBCQCJKOW-DQEYMECFSA-N 472.932 5.161 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CSc4nc5sccc5c(=O)n4C4CCCCC4)[nH]c(=O)c23)C1 2638096 MWDWKOBOXTUHIV-CYBMUJFWSA-N 498.699 5.678 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1S[C@@H](C)C(=O)c1ccc(C(C)(C)C)cc1 2643286 RFQZLGAWQJFCTI-INIZCTEOSA-N 496.727 6.861 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F 2652587 ZYERIKGRHDSHOD-UHFFFAOYSA-N 488.922 6.337 0 40 JKAB COc1ccc(-c2nn(-c3ccc(Cl)c(Cl)c3)c(-c3ccc(OC)cc3)c2Cl)cc1 2733387 FSBUJSKJYCDPTQ-UHFFFAOYSA-N 459.760 7.184 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCc1ccccc1Cl 2908152 UWUCJQZZZFVFRC-UHFFFAOYSA-N 470.893 6.652 0 40 JKAB CCCc1ccc(OCc2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)no2)cc1 2930988 UXTUISZCGWKGGM-UHFFFAOYSA-N 457.486 5.249 0 40 JKAB COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)cc1Cl 3012686 BNEBEJYSMMVEEQ-MJGOQNOKSA-N 464.875 5.766 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(-c2ccc(Cl)cc2)cc1 3181407 QLGRSIGIFGCBBT-XQOSCOKLSA-N 461.948 6.404 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 3230291 OPVKOVUCCCALDW-UHFFFAOYSA-N 476.381 6.090 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)cc1 3292599 ZYFHPZDJTJYRAL-UHFFFAOYSA-N 456.542 5.791 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 3309299 RCECQCDMRHQJAQ-UHFFFAOYSA-N 452.432 6.278 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 3318888 BVNHRIJCKHRKMI-UHFFFAOYSA-N 488.590 6.211 0 40 JKAB O=S1(=O)c2ccccc2N[C@H](c2ccc(OCc3cccc(Cl)c3)cc2)N1Cc1ccccc1 3350200 DOMPRHLXEDPRNM-MHZLTWQESA-N 491.012 6.234 0 40 JKAB Cc1cc(=O)oc2cc(NC(=O)c3oc4ccccc4c3CSc3ccc(Cl)cc3)ccc12 3351883 GLBSTMXPYKZOFZ-UHFFFAOYSA-N 475.953 7.046 0 40 JKAB O=C(c1ccccc1)c1ccc(Oc2nc(-c3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1 3354948 XSBXEHDBXBFLJG-UHFFFAOYSA-N 482.992 7.524 0 40 JKAB Cc1cc(CNC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)cc(C)c1O 3430111 XPWLCLTUEOXYMT-UHFFFAOYSA-N 468.598 5.320 0 40 JKAB CCc1ccc2nc(NC(=O)[C@@H]3CCC(=O)N(c4ccc(C)cc4)[C@H]3c3cccs3)sc2c1 3438020 QJSBENKHXUVKTB-NTKDMRAZSA-N 475.639 6.352 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1COC(=O)/C=C/c1c(C)nn(Cc2ccccc2Cl)c1C 3449383 VFVLQPZXSWUDOV-OUKQBFOZSA-N 465.037 6.873 0 40 JKAB CC[C@@H](C)N1CN(c2ccccc2)C2(CCN(CCCSc3ccc(F)cc3)CC2)C1=O 3593346 DVXOLMIHFBKPRK-OAQYLSRUSA-N 455.643 5.247 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccc(F)cc5c4[C@@H]4CC[C@@H](C(C)(C)C)C[C@H]4[C@H]3C2=O)cc1 5941064 YDHGTGZAIIQBKD-NXXCOLKYSA-N 474.576 6.148 0 40 JKAB C[C@H](COc1ccccc1)Cn1cc(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc21 8426204 DKQQQAGETHSKNA-PKFJFBDISA-N 465.578 5.127 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2 8687016 LSALDRWPGGIHGB-HHHXNRCGSA-N 490.625 5.204 0 40 JKAB COc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21 8754987 ICGPNTJKKGYUMB-FQEVSTJZSA-N 490.003 6.078 0 40 JKAB CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c2cc(Br)ccc21 8770964 QCWAUYIVYULRRL-QNGOZBTKSA-N 486.369 5.364 0 40 JKAB COc1cc([C@H](Nc2ccccc2)P(=O)(OCC(C)C)OCC(C)C)cc(OC)c1OC 8818217 XQQLHEFOZNIGKT-XMMPIXPASA-N 465.527 6.361 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Br)cc2)N1c1ccccn1 8827465 ZTGKZDQTISHYMF-IBGZPJMESA-N 467.706 5.354 0 40 JKAB CCOP(=O)(OCC)c1nc(Cc2cccc3ccccc23)oc1NCc1ccccc1Cl 8868814 UGQRFHNOJSQSHL-UHFFFAOYSA-N 484.920 6.576 0 40 JKAB Cc1cc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccc(C(F)(F)F)cc2n1 8870907 TUAQHKNIVZQCCA-UHFFFAOYSA-N 464.494 5.563 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc2ccccc2c1 8914776 CYFFLCICLQOQOT-UBFVSLLYSA-N 454.913 5.544 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3c(C)cc(C)cc3C)C2)nc2ccccc21 8915837 LXVJAOOTNDLMDK-JOCHJYFZSA-N 469.585 5.570 0 40 JKAB CC(C)(C)c1ccc(OCCn2c(NC(=O)c3ccc(C(C)(C)C)cc3)nc3ccccc32)cc1 8985403 HPNKZZSUUZJBJR-UHFFFAOYSA-N 469.629 6.963 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4cc(I)ccc4Cl)ccc3o2)cc1 8989815 YZDYRXFYVSUWLI-UHFFFAOYSA-N 488.712 6.314 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OC(=O)C5CCCCC5)cc34)oc12 8990749 YQTDMQMZNLKCBO-UHFFFAOYSA-N 494.543 7.368 0 40 JKAB biogenic Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc5ccccc5c4)ccc3O)oc2c1 9064897 FNHLOWCWMYXEPI-UHFFFAOYSA-N 453.523 5.789 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSC(c2ccccc2)c2ccccc2)c(C(F)(F)F)c1 9112207 RWGXGQLEJDIVFN-UHFFFAOYSA-N 458.505 6.125 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1 9190374 GJIYKPYOSYOLJL-UHFFFAOYSA-N 469.925 5.488 0 40 JKAB CCCn1c(-c2cccc(S(=O)(=O)N3CCC[C@@H](C)C3)c2)cs/c1=N\c1ccccc1 9215724 JIEGXKFPMREPLK-KRXRYSOXSA-N 455.649 5.280 0 40 JKAB COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(Cl)c2)cc1OC 9250219 RMXUCTSLAQQQRK-UHFFFAOYSA-N 485.993 5.352 0 40 JKAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OCc2ccccc2)cc1 9288221 MSNYVXVCRFOBCC-SANMLTNESA-N 469.541 5.094 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2cccc(C)c2C)cc1 9295382 UXWREWSVSVXVJO-RPBOFIJWSA-N 485.613 5.180 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303612 KUSFYHQHXLZZAM-QGZVFWFLSA-N 490.585 5.187 0 40 JKAB Cc1ccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2ccc(C)cc2)cc1 9309505 WLCODDYVMIUSOK-UHFFFAOYSA-N 450.405 6.606 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccc(Nc2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 9369269 MLMPFRMAEBEKFJ-UHFFFAOYSA-N 484.386 8.205 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncnc3ccccc23)sc2c1CCCCC2 9414646 ZSSBNFVDXMSGFG-AWEZNQCLSA-N 455.605 5.256 0 40 JKAB Cc1cccc(Nc2nnc(S[C@H](C)C(=O)Nc3ncc(Cl)cc3Cl)s2)c1C 9584999 KORMJHZXXLXCHU-LLVKDONJSA-N 454.408 5.720 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccccc1)Nc1ccc(Cl)c(Cl)c1 9599199 AKIFVJIASFSJDZ-UHFFFAOYSA-N 460.430 6.617 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccccc2)c2c1cc(OC(=O)C1CCCCC1)c1ccccc12 9600990 SDTWFUAVBGRJTK-UHFFFAOYSA-N 455.554 6.755 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccc(OCc2ccccc2)cc1 9645557 GHYBUHLBWRJTPB-UHFFFAOYSA-N 462.600 5.651 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)NC(c1ccccc1)c1ccccc1 9816962 DNVUWEXVQWVEQN-QGZVFWFLSA-N 460.628 5.728 0 40 JKAB COc1cccc(C(=O)n2nc(NCc3cccc(Cl)c3)nc2NCc2cccc(Cl)c2)c1 9847109 JAXTXZIAWXYICZ-UHFFFAOYSA-N 482.371 5.506 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc(C)c(Cl)c1 9856085 INMXVDSWXRRQDN-UHFFFAOYSA-N 474.944 5.232 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(F)cc4Cl)cc3O)nc2c1 10035175 ABGNTFAGRHVBCB-UHFFFAOYSA-N 455.898 5.428 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10331865 KZAJDMGJQNVJHN-UHFFFAOYSA-N 497.831 6.174 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2C)cc1 10332023 YEQNPOJPZYTHAF-UHFFFAOYSA-N 456.567 6.024 0 40 JKAB Cc1cc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1NS(=O)(=O)c1ccccc1 10335042 ZQKPJUAIJWMAHK-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccc(F)cc5c(=O)c4[C@H]3c3cccc(O)c3)sc2c1 11614330 WVBYKIYVBPPOFD-HSZRJFAPSA-N 486.524 6.121 0 40 JKAB CCc1ccc(-n2nc(C)c(=O)c(-c3ccc(OC)cc3)c2NC(=O)c2ccc(Cl)cc2)cc1 11692024 ZFURWURHKLCFBP-UHFFFAOYSA-N 473.960 5.685 0 40 JKAB O=C1c2n[nH]c(-c3ccc(Cl)cc3)c2[C@@H](c2cccnc2)N1CCc1c[nH]c2ccccc12 12323829 CFTNVBTXCRDKGF-RUZDIDTESA-N 453.933 5.394 0 40 JKAB CC(C)Oc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1 12401645 YDVJFBKPEILNCT-SFHVURJKSA-N 461.992 5.496 0 40 JKAB CCCCN[C@H](c1ccccc1)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccccc1 12420162 OLDNNODHMCVBGL-XMMPIXPASA-N 473.642 6.483 0 40 JKAB COc1ccc(Cl)cc1/N=c1\oc2c(OC)cccc2cc1S(=O)(=O)c1ccccc1 12437384 QHLOPFUGCPBPFI-BZZOAKBMSA-N 455.919 5.169 0 40 JKAB O=C1/C(=C\Nc2cccc(Br)c2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 12524417 UPHOGKXOKKHMML-AQTBWJFISA-N 487.275 6.108 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)c3ccccc3n2)o1 12528780 MRBRPLPMAHYDHI-PLVCPGIGSA-N 472.585 5.681 0 40 JKAB Fc1ccc(C2=NN(c3ccccc3)[C@H](c3cn(-c4ccccc4)nc3-c3cccnc3)C2)cc1 12574294 UBOMDBUGZCRMRA-NDEPHWFRSA-N 459.528 6.429 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)nnc1-c1ccncc1 12609511 VAPYBCOQXJVRNX-FQEVSTJZSA-N 483.641 5.486 0 40 JKAB C[C@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)c1ccc(F)cc1 12631049 GADKXDRBNQEBEF-HNNXBMFYSA-N 458.480 6.606 0 40 JKAB CC[C@@H]1CCCCN1C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(C)cc1)CCC2 12639929 NYIOKAVCZAGTPV-UKPAFZAXSA-N 482.624 6.368 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3oc4ccccc4c3CSC3CCCCC3)sc2C)cc1 12681617 SCVLWOJGLIXHNI-UHFFFAOYSA-N 492.666 7.692 0 40 JKAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)Nc4ccccc4Oc4ccccc4)c23)C1 12833700 NPARYPJBDHHCIY-INIZCTEOSA-N 461.612 6.339 0 40 JKAB COc1cccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1 13024973 DDJQEQZTZHFLNE-HSZRJFAPSA-N 452.938 5.389 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3F)n2C2CCCCC2)cc1 13098747 JIFVYOXJGAXMHH-UHFFFAOYSA-N 476.524 5.607 0 40 JKAB Cc1cc(C)nc(O[C@@H](C(=O)O)C(OCCc2ccccc2)(c2ccccc2)c2ccccc2)n1 13140305 QWDHLTWAAVZDIR-SANMLTNESA-N 468.553 5.129 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccco4)cc3)cc2)cc1 13164171 DOTHZUZBCXSEKP-UHFFFAOYSA-N 469.497 5.435 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13501165 BXFSMEWQPZDQFU-SANMLTNESA-N 488.611 5.296 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 13505914 AJPUUOLBMBCAMS-AREMUKBSSA-N 474.582 5.292 0 40 JKAB O=C(NCc1ccccc1Cl)c1nnn(Cc2ccccc2Cl)c1OCc1ccccc1 13517602 TWDQNJONVRHYCP-UHFFFAOYSA-N 467.356 5.142 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4Cc5ccccc5CN4C3=O)cc2)cc1 13571767 XGQIBSWNSASCOR-VWLOTQADSA-N 453.542 5.175 0 40 JKAB COc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccc(Cl)cc4)c(C)oc3c2)c(OC)c1 13732892 CKTOTNZZZLGHPV-UHFFFAOYSA-N 479.916 5.457 0 40 JKAB C[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 13988193 AFCUOPNROFQYBE-BDAKNGLRSA-N 457.732 6.419 0 40 JKAB COc1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1-c1cc2ccccc2oc1=O 14279000 DWIPNIXUWKIBHM-UHFFFAOYSA-N 496.371 7.242 0 40 JKAB COc1ccc(OC)c(-n2c(-c3ccc4ccccc4c3)cnc2Nc2nc(C)cc(C)n2)c1 14608333 LBJOODCRPRWHSK-UHFFFAOYSA-N 451.530 5.860 0 40 JKAB Cc1c(Br)cc(C(=O)CSc2ccc(Cl)cc2)c(O)c1Br 15229079 PVXXJUJVMKHBNE-UHFFFAOYSA-N 450.579 5.854 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(C)cc1 15783715 KYFLENXYRRYDKR-PKTZIBPZSA-N 468.582 5.477 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)NC4CCCCC4)c4ccccc4n3)ccc2c1 15911055 XKTMCQMNZPLQJG-UHFFFAOYSA-N 468.553 5.669 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)c(C)n1CCC(C)C 16043704 PSFYDLVVFZKKPA-UHFFFAOYSA-N 466.622 5.595 0 40 JKAB COc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1Cl 16195817 LHFFPSBFINYFBU-UHFFFAOYSA-N 455.385 6.395 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc3oc(-c4nc(-c5ccc6c(c5)OCO6)no4)c(C)c3c2)c1 16844306 FDISDSCSTLSSGZ-UHFFFAOYSA-N 489.509 5.296 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(F)cc3)no2)cc1Cl 16846625 IELWUMSBKXIZLL-UHFFFAOYSA-N 479.942 5.091 0 40 JKAB COc1ccc(OC)c(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(Cl)c(Cl)c2)c1 16944252 QJJMOTBCWDVFGZ-UHFFFAOYSA-N 490.391 5.567 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 20234716 PJKFRZIZHMTMTG-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 20488212 MEGMFQNCWVSRLK-DEOSSOPVSA-N 452.576 5.209 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)[n+]2c(sc(-c3ccccc3)c2O)N1C 20568902 SQVSFJIAAKLBIC-HSZRJFAPSA-O 454.575 5.360 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)c3)oc2cc1C 21578817 DOKOCXZZAHJJFF-MRXNPFEDSA-N 469.368 7.133 0 40 JKAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)ccc3o2)c1 21579572 OVFWLHRWNRSYOG-UHFFFAOYSA-N 472.353 5.937 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3cc(C)ccc3NC(=O)c3ccccc3)c(O)n2)c1 21882767 XDOUUGGCZBTKDX-UHFFFAOYSA-N 499.596 5.153 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cc(Cl)c(OCc2ccccc2)c(OC)c1 22110995 FONMSROONLPSLI-UHFFFAOYSA-N 482.993 5.601 0 40 JKAB Cc1nc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2c(=O)n1-c1ccccc1 22497058 CNBXTMNJVRIWMQ-UHFFFAOYSA-N 454.408 5.237 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccc(Cl)cc3)ccc2Cl)c1 22531145 SPIOOVLAPQICDC-UHFFFAOYSA-N 477.413 5.683 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3)nc2c1 22707116 JVLLYQLZQCJNHU-KRWDZBQOSA-N 470.956 8.174 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(C(C)(C)C)cc2)cc1C 27019668 FWSGXGSVSJNVQV-VWLOTQADSA-N 469.585 5.597 0 40 JKAB CCCC(=O)N[C@@H](n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl 27023358 CBUGNTRPPBITDZ-SFHVURJKSA-N 456.826 6.114 0 40 JKAB CC1(C)[C@@H](c2nc3s/c(=C\c4c(Cl)cccc4Cl)c(=O)n3n2)[C@@H]1C=C(Cl)Cl 27024346 VXIBCUGCSLNEHD-XVPRMAMYSA-N 461.201 5.064 0 40 JKAB O=C(Nc1ccccc1)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccc(F)cc4)cn13)CCCC2 27028665 UXQQJCDTGOKJGV-UHFFFAOYSA-N 467.519 6.942 0 40 JKAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 30868584 AWECYOJFODBCJT-MRXNPFEDSA-N 458.967 5.109 0 40 JKAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(SC)cc1 32623771 SALYMEOEGTZGPF-QFIPXVFZSA-N 471.022 5.445 0 40 JKAB C[C@H](CNC(=O)CSc1nnc(-c2cc(-c3ccccn3)nc3ccccc23)o1)c1ccccc1 32810118 FLGVLMJGGSLQFD-GOSISDBHSA-N 481.581 5.359 0 40 JKAB COc1ccccc1-c1noc(Cc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)n1 33298269 BHVYSCXQIJZSAP-UHFFFAOYSA-N 496.342 5.328 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Br)cc2)cc1OCC 33618056 BKUYTQCSKZEEKA-UHFFFAOYSA-N 457.162 5.651 0 40 JKAB O=C(Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 33677403 NEOFYCAOLUEDMO-UHFFFAOYSA-N 494.290 7.222 0 40 JKAB CCCCOc1cc(Br)c([C@@H]2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1OC 33736147 FERBYWOEIVZEQR-LJQANCHMSA-N 481.412 5.404 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccc(Cl)cc1 36006852 KWRCYCMVQGXSCO-YPWXSCLLSA-N 499.072 8.479 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 39986871 FBFYBBDEFGENMY-UHFFFAOYSA-N 479.385 5.435 0 40 JKAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 44792480 FEYSFIBMCFGBPF-UHFFFAOYSA-N 490.556 5.239 0 40 JKAB CC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNc3ccc4c(c3)OCCO4)cc12 57720655 RLFZDLNBGJTRQK-UHFFFAOYSA-N 464.953 5.048 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OCc1ccc(Cl)cc1 59195171 FRRAPHIXEOICOT-JAIQZWGSSA-N 454.309 5.926 0 40 JKAB COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 64220142 JRSZACGIMLRVIK-UHFFFAOYSA-N 454.736 8.695 0 40 JKAB biogenic COc1ccc(C2=Nc3cc(C)c(C)cc3N=C(SCC(=O)Nc3ccc(Cl)cc3)C2)cc1 65026462 YUXOHVYEDZNIFF-UHFFFAOYSA-N 478.017 6.892 0 40 JKAB COc1cc(OC)c([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1OC 102704337 JTRWJCLPBLXWGX-SANMLTNESA-N 476.573 5.915 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc3ccccc3nc2Cl)C(=O)N1c1cccc(Cl)c1 102757255 LQZRBGXDTNKSHL-RJGXRXQPSA-N 490.346 5.593 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)[nH]c2-c2ccc(C)cc2)cc1 103134946 ZMZUAUNKDPVIHR-MUAVYFROSA-N 473.686 6.880 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)[nH]c2-c2ccc(C)cc2)cc1 103134949 ZMZUAUNKDPVIHR-BTYSJIOQSA-N 473.686 6.880 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1 106703703 LOFIFYNZJWBXLG-IWIPYMOSSA-N 488.565 5.258 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)cc1OC 106937295 FUGFVHQNXFUYEK-JPYJTQIMSA-N 485.403 6.160 0 40 JKAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc2ccccc2c1 197658970 DULPTEQNSOAKJS-QQXSKIMKSA-N 464.546 5.198 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cc(OC)cc(OC)c1 216035864 WDTGPTRKWWUPIZ-UHFFFAOYSA-N 467.378 5.020 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 222588402 BXVZWPNYLKNMHW-AREMUKBSSA-N 463.021 5.295 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 222740587 OVNLQBGNKKVHPK-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222776311 LPGGMWAXIWAALI-MUUNZHRXSA-N 490.619 5.234 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223064516 CDRGJUWBJHYDEV-SFHVURJKSA-N 473.455 5.233 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223237112 DKFZEVLJVZOYRA-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223245977 WVHOHVJTUUYTGM-XZOQPEGZSA-N 455.027 5.228 0 40 JKAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223422728 ZKPQEEJAXWHRCJ-MHZLTWQESA-N 472.972 5.562 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 223540527 ONYOBIOGNAGFBT-FQEVSTJZSA-N 453.385 5.397 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 223589108 PGRIXROAUXWLEV-QFIPXVFZSA-N 495.060 5.443 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 223654636 OKNWAEPBOCWZBW-WXVAWEFUSA-N 492.660 5.614 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1Br 223714602 YISHSJOWZKSRNG-INIZCTEOSA-N 495.845 5.158 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 223744830 OCZFQVMPCFBDJU-XMMPIXPASA-N 452.639 5.395 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 223991362 NMKSOCINIZJZGJ-QHCPKHFHSA-N 477.070 5.306 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 224050283 QBZRLEGCPOGVQL-GOSISDBHSA-N 459.030 5.348 0 40 JKAB COc1ccc(CN(C(=O)CCc2cccc3ccccc23)[C@H](C)C(=O)NC2CCCC2)cc1 224073347 SGSGUHYFZJMECC-OAQYLSRUSA-N 458.602 5.257 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)c2)cc1 224075310 DNUCQXBPLKRJBO-UHFFFAOYSA-N 456.523 5.948 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1 224123780 OAAJCLSVLGSFSU-KRWDZBQOSA-N 477.468 5.014 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 224229710 FBQBJECMDWXJSK-DEOSSOPVSA-N 457.014 5.202 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224281688 VPGOALKUEQOEAH-MRXNPFEDSA-N 485.452 5.555 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 224326930 VJRVQAKGEMILQY-KAYWLYCHSA-N 467.642 5.683 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224412283 KATWRBXEDUBREY-DHIUTWEWSA-N 459.502 5.356 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 224446613 ONTCSNSHXJAEFD-DHIUTWEWSA-N 484.383 6.965 0 40 JKAB Fc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224504751 UNUCPKNPARQRAO-DHIUTWEWSA-N 493.405 5.951 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1ccc(Cl)c(C)c1 224547467 CLMOVZMZTWRLTH-UHFFFAOYSA-N 495.019 5.597 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224642339 KCTKGKZMZJRVRL-KRWDZBQOSA-N 463.405 5.238 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 224661149 FFLJZEAXDCRHCT-GOSISDBHSA-N 477.432 5.629 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224666610 RWLVWSOWFAFZPH-FQEVSTJZSA-N 485.839 5.605 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC1CCCCC1 224704103 FRVMPWVEFSQAJM-SFHVURJKSA-N 461.433 5.711 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccccc1 224751854 IMDVVWWFMUHEDF-IBGZPJMESA-N 487.438 5.084 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224832709 RUBYYVMCWAYSNH-UHFFFAOYSA-N 487.021 5.429 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 224847879 IGUQBILUOJABEX-MRXNPFEDSA-N 465.396 5.541 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)ccc1Br 224925341 UJLQBRIEZRXHQM-LEWJYISDSA-N 469.452 5.886 0 40 JKAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c1C 224926939 YMNJTBPKZKVDEN-XZOQPEGZSA-N 499.478 5.394 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 224937911 KHUZPAPZQSZMMJ-SFHVURJKSA-N 465.421 5.241 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1Cl 224951328 ODMUDMWSEIGFSU-DHIUTWEWSA-N 461.978 5.106 0 40 JKAB COc1ccccc1CNC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224955434 KCNACHBKYUWYQL-UHFFFAOYSA-N 463.331 5.710 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225128394 AZPSTQPUWFIAQC-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 225199689 ZPZHROJWZUTBNL-SJORKVTESA-N 451.007 5.044 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1 225232704 RGMNVUDXBGQVGS-INIZCTEOSA-N 497.886 5.528 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 225740667 USWIUYNZMSYFHJ-MGPUTAFESA-N 485.839 5.748 0 40 JKAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(C)cc1C 225751129 RYWSYLLSVQJXTR-JOCHJYFZSA-N 466.628 5.158 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)CC2 226094046 KHIUOLQYEOPZKW-UHFFFAOYSA-N 490.195 5.206 0 40 JKAB CCCCCCOc1ccc(OS(=O)(=O)c2ccc(I)cc2)cc1 226855195 RLLHILHINVBJAK-UHFFFAOYSA-N 460.333 5.018 0 40 JKAB CC(C)(C)[C@@H]1CCC(=O)[C@@H]([C@@]2(O)C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)C1 230106858 NSAUTIOVCUZSEU-HYGPGOAJSA-N 460.401 5.759 0 40 JKAB CC(C)[C@H](C)/C=C\[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]21C 256411154 DGRKFKQXESLUJC-WRPZTAAFSA-N 496.732 7.747 0 40 JKAB CC(=O)c1ccc(NC(=O)CN2CCC[C@@H]3O[C@@H]4c5cc(Cl)ccc5OC(C)(C)[C@H]4C[C@@H]32)cc1 257214072 CKKIZFHMZBNHON-MTTURAJASA-N 483.008 5.263 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCC[C@H](c4ncc(Cc5ccc(F)cc5)o4)C3)on2)c1 257259023 KWMQXOHEPNWWSO-IBGZPJMESA-N 461.493 5.088 0 40 JKAB CC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(Cl)ccc1C)S(C)(=O)=O 260761934 FGIFECJRVXMIMD-LEWJYISDSA-N 493.069 5.392 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1C[C@H]1CCCO1 260918038 KTIOPFBMYLELRV-UJUVCNOISA-N 474.413 5.800 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408526375 BAGLHPLFCFFKAO-KRWDZBQOSA-N 463.386 5.186 0 40 JKAB CCOc1cc(COc2c(Br)cc(CO)cc2OCC)ccc1OCc1ccccc1 408540466 SFADAGRIEWDIBR-UHFFFAOYSA-N 487.390 5.897 0 40 JKAB CN(c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 408628337 XCFDZXRVIFDZAK-UHFFFAOYSA-N 458.539 5.556 0 40 JKAB Cc1c(Br)ccc(NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)c1C 408639566 FYUHSFIPGCAMMI-LBPRGKRZSA-N 456.167 5.364 0 40 JKAB CC[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CCCC[C@H]2C1=O 408642733 FCSJOJXZFCBJNI-UEXGIBASSA-N 487.383 5.187 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 408669857 PCNVOLKDIHEDIS-UHFFFAOYSA-N 491.341 5.468 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C 408673175 ZFCDYUZBHCEWAF-UHFFFAOYSA-N 470.875 5.266 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408679410 DYDVUCPZYXLMIV-QCQDVHPSSA-N 477.775 5.235 0 40 JKAB Cc1cccc(C)c1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1 408696620 CPXBKFCLFCOZLY-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(Br)c(Cl)c1 408701713 DHEKEOBVAXNZKO-UHFFFAOYSA-N 485.831 5.084 0 40 JKAB CCCCSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCCCC3)cc2s1 408748331 BZNHNSRTJXJJFG-UHFFFAOYSA-N 453.633 6.067 0 40 JKAB O=C1/C(=C\c2ccncc2)N=C(c2ccc(Br)cc2)N1c1cccc(Br)c1 408846595 UCAVAYNOJRTPLQ-XDHOZWIPSA-N 483.163 5.441 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc3ccccc23)N[C@H]1c1cccc(Br)c1 408993749 XIULRAHCPHGWBC-QHCPKHFHSA-N 495.442 6.373 0 40 JKAB Cc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1C 409003451 GRTIQDUFVXEZRA-UHFFFAOYSA-N 479.440 5.028 0 40 JKAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(Cl)cc3Cl)[C@](O)(C(F)(F)F)[C@H]2C1 409102968 WVTZLQDIQYUDMZ-RGIROJJOSA-N 467.315 5.284 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1 409114955 FSVPALCQBIQBHZ-UHFFFAOYSA-N 498.670 5.765 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1 409115900 LPCXBAAAGSNPQQ-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409175115 QBOLULROUBKZIQ-NRFANRHFSA-N 486.041 5.118 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C2=O)cc1Cl 409181338 BMCSPVQYEDLBCS-JAIQZWGSSA-N 470.909 5.723 0 40 JKAB COc1ccc(Cl)cc1C(=O)/N=c1\sc(C)c(-c2ccc(Br)cc2)n1C 409202566 ULMCFDHKTSCZMU-QOCHGBHMSA-N 451.773 5.228 0 40 JKAB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)c1 409228307 XBOZYDJLLUUYTE-CIAFOILYSA-N 467.930 5.932 0 40 JKAB CN1CCCCCN(C(=O)c2cccnc2Cl)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643560841 CZJPQWDOKOXNTJ-JOCHJYFZSA-N 492.019 5.123 0 40 JKAB c1ccc(-c2cc3[nH]c4ccccc4c3cc2-c2cc3c(cc2-c2ccccc2)[nH]c2ccccc23)cc1 1857794848 NHXXSZFFFKIYFP-UHFFFAOYSA-N 484.602 9.957 0 40 JKAB CC(C)(C)[C@H](N[S@](=O)C(C)(C)C)c1ccccc1P(C1CCCCC1)C1CCCCC1 1857794993 DLEBILSCHWXPBN-OOWIMERYSA-N 463.712 7.598 0 40 JKAB COc1ccccc1-n1c(SCC2CC2)nc2c(sc(=S)n2CCc2ccccc2)c1=O 1889298572 IPOOAGNJPDAHOJ-UHFFFAOYSA-N 481.668 5.732 0 40 JKAB C[C@H](NC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)c1ccccc1 673920 QUBOFFLQXAYRNO-LNSITVRQSA-N 454.905 5.749 0 40 JKAB COc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2ccccc2Cl)cc1 870443 NKRVTNKUCSHZCJ-UHFFFAOYSA-N 497.983 5.411 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)N[C@H](C)c2ccccc2)cc1 884137 DXBNQPWYUHGJCD-OAQYLSRUSA-N 485.653 5.791 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 894983 ZBCHSCGCZLDTJA-UHFFFAOYSA-N 475.589 5.637 0 40 JKAB O=C(CSc1nnc(COc2cccc3ccccc23)n1C[C@H]1CCCO1)Nc1cccc(F)c1 904959 IYSQISAPSCGQTR-OAQYLSRUSA-N 492.576 5.059 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)Cn3cnc4ccccc43)cc12 938494 CBFMNZFCSXFXEL-JOCHJYFZSA-N 483.568 5.214 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3ccc(CC)cc3)c(C(=O)Nc3cccc(C)c3C)sc2n1 1320810 ZMLGERCTIDXPST-UHFFFAOYSA-N 488.613 5.392 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 1374189 RSNPSPYZKCBMBY-VWLOTQADSA-N 484.629 5.086 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1 1380170 XLXAKWVVUFXBTP-VWLOTQADSA-N 460.530 5.018 0 40 JKAB Cc1cc(C)c(OCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(Cl)c1 1775911 HUEQUGQLZIWNGS-UHFFFAOYSA-N 467.396 6.846 0 40 JKAB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2OCc2ccccc2)NC(=O)N1Cc1ccccc1 1794939 LENMTYDVJPXDTI-MUUNZHRXSA-N 484.596 6.005 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)COc1ccccc1C(C)C 1944370 MFEVQFXJVWANTP-UHFFFAOYSA-N 451.588 6.350 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)C(c1ccccc1)c1ccccc1 2052193 AFYAXVIUHJYRDY-UHFFFAOYSA-N 481.552 6.279 0 40 JKAB CCOc1ccccc1NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1 2073490 XBMGRGSOLXIDJI-UHFFFAOYSA-N 464.565 6.498 0 40 JKAB aggregator CCc1cc(Br)ccc1NC(=O)c1cc(-c2cccc(OC)c2)nc2c(C)cc(C)cc12 2079763 VPRIKGJTRWNCQT-UHFFFAOYSA-N 489.413 7.104 0 40 JKAB CCOc1c(I)cc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc1OC 2081561 KCZYACSWQCNXQB-XDHOZWIPSA-N 499.304 5.196 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCCC3 2143178 FGXUPEITTDFMLB-HZPDHXFCSA-N 485.650 5.347 0 40 JKAB COc1ccc(NC(=O)c2c(-c3ccccc3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)cc1 2205143 QYIBILPHFRCJOF-UHFFFAOYSA-N 475.592 6.980 0 40 JKAB CC1=CC(C)(C)N(C(=O)c2ccc(Cl)cc2)c2ccc([C@@]3(C)CC(C)(C)Nc4ccccc43)cc21 2300663 KEAIGDYIHCAIJN-WJOKGBTCSA-N 485.071 8.083 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1Cl 2338736 UEOMMGWREDPZEA-VSKRKVRLSA-N 497.776 5.462 0 40 JKAB CC[C@]1(C)Cc2ccccc2-c2c1c(=O)n(Cc1ccccc1)c1nnc(SCc3ccccc3)n21 2397398 GYHYECHYXKMEAX-SSEXGKCCSA-N 492.648 6.122 0 40 JKAB Cc1ccc(C(=O)CSc2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)cc1 2429840 AEMBWKIJEJKYAJ-UHFFFAOYSA-N 477.633 6.887 0 40 JKAB Cn1c(SCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)nnc1-c1ccc(F)cc1 2629615 CGTOHZNGDIHJHQ-UHFFFAOYSA-N 484.560 5.205 0 40 JKAB O=C(CNC(=O)c1ccccc1)O[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 2660366 FYLMZWMXSSWYOL-NRFANRHFSA-N 490.865 5.012 0 40 JKAB CCO[P@](=O)(/C(NC(=O)c1ccccc1)=C(\Cl)Sc1ccc(C)cc1)c1ccccc1 2678755 YEWAWDIEFXGJPS-UFZXZGGJSA-N 471.946 6.523 0 40 JKAB Cc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C(=O)O)cc3)c1C2 2713128 VFWYZQOYZNJFGI-UHFFFAOYSA-N 483.549 5.578 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1cc(Cl)c(O)c(OCC)c1)Nc1ccccc1-2 2745561 QCCWVKAVMVDJAB-OAQYLSRUSA-N 472.998 6.082 0 40 JKAB CCc1ccccc1NC(=O)c1ccc(Oc2ccc(C(=O)Nc3ccccc3CC)cc2)cc1 3146031 JAXWBGZWEBQFLK-UHFFFAOYSA-N 464.565 7.108 0 40 JKAB CC(C)Cn1c(SCC(=O)N(c2ccccc2)C(C)C)nc2sc3c(c2c1=O)CCCC3 3228260 PLBVMBPEBXGHPC-UHFFFAOYSA-N 469.676 5.527 0 40 JKAB O=C(c1ccc(Cl)cc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1cccs1 3283028 NUAGDFGRYDVXKK-UHFFFAOYSA-N 471.987 6.062 0 40 JKAB Cc1cc2nc(Nc3ccccc3)c(NS(=O)(=O)c3ccccc3C(F)(F)F)nc2cc1C 3283141 QKZGAMAOJOPGPF-UHFFFAOYSA-N 472.492 5.810 0 40 JKAB CCc1c(C)sc2nc(SC[C@H]3COc4ccccc4O3)n(-c3ccc(C)c(C)c3)c(=O)c12 3326306 MLJPSIZUPYHWRN-LJQANCHMSA-N 478.639 5.867 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C 3417232 BDSFMKUYALUPDC-UUOWRZLLSA-N 462.590 5.343 0 40 JKAB CCOc1ccc(NC2=C[C@@H](c3ccc(C(C)(C)C)cc3)N(c3ccc(OCC)cc3)C2=O)cc1 3667438 NJOYEDOTPZAETR-NDEPHWFRSA-N 470.613 6.865 0 40 JKAB COc1cc2c(cc1OCc1ccccc1)C(Cc1ccc(OCc3ccccc3)cc1)=NCC2 3847366 BLCBBJCISFDVMD-UHFFFAOYSA-N 463.577 6.441 0 40 JKAB biogenic CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1S[C@@H](C)C(=O)Nc1ccc(C(C)=O)cc1 6135638 OHGDJUFJVLNUST-HNNXBMFYSA-N 491.539 5.251 0 40 JKAB CCN(CC)CCCN(C(=O)COc1ccccc1C)c1nc(-c2ccc(OC)cc2)cs1 6511297 JYMUXPSTAZRTSY-UHFFFAOYSA-N 467.635 5.271 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1 6924990 LXHDPPNMKLUASD-MFMCTBQISA-N 462.549 6.517 0 40 JKAB Clc1ccc(/C=C/C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)C2)c(Cl)c1 8397287 NPJXVABPBZWCMC-KXOMFBTKSA-N 462.207 8.321 0 40 JKAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)c1 8586700 RCOQYVFWRQMVSJ-UHFFFAOYSA-N 472.566 5.343 0 40 JKAB CCCCN(CCCC)CC[C@@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1 8649022 REEVLVPXJOXROP-OAQYLSRUSA-N 476.505 7.112 0 40 JKAB CN(Cc1nc2ccccc2s1)C(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1 8709540 NQXUTUTTWIRWOM-UHFFFAOYSA-N 465.575 5.438 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc3noc(-c4ccc(C)cc4)c3c2)cc1 8763753 WKKVHBGGEIGFET-QCENPCRXSA-N 471.560 7.354 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)sc1C 8827411 LUBPFBCSZQOKOJ-SFHVURJKSA-N 457.338 5.923 0 40 JKAB Cn1nc(CSc2ccccc2)c(COC(=O)Nc2ccc(Cl)c(Cl)c2)c1Cl 8873043 YQTLEJXOFYSAEI-UHFFFAOYSA-N 456.782 6.421 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c2ccccc2S1 8894141 JZROWHHEXOHDHN-MRXNPFEDSA-N 475.643 5.771 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1Cl 8902679 UEIFYCHNIOTNRY-UHFFFAOYSA-N 462.314 5.709 0 40 JKAB C[C@]12C(=O)N(CCC3=CCCCC3)CC(=O)N1C[C@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 8918517 PGFNLQCJDZIOOV-MNNSJKJDSA-N 488.031 5.743 0 40 JKAB biogenic COc1ccc(C2(CN(C)CC[C@H](c3ccccc3)c3ccccc3O)CCCC2)cc1OC 9041716 AWGOZTQYTOGBDK-RUZDIDTESA-N 459.630 6.375 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)cc1OC 9042879 WBKHRXICVGHAMI-QGJHECOESA-N 454.570 6.301 0 40 JKAB COc1ccccc1-c1c(-c2ccc(OCc3ccccc3C)cc2O)ncnc1C(F)(F)F 9130316 AIBZFGLSALHGCF-UHFFFAOYSA-N 466.459 6.431 0 40 JKAB biogenic O=C(NC(=S)Nc1ccc(C(=O)O)c(Cl)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 9142308 QBPFEBZRMUXHRI-UHFFFAOYSA-N 469.733 5.732 0 40 JKAB CN(C)c1ccc([C@@H]2CC(c3ccccc3)=C[C@@](O)(c3ccccc3)[C@@H]2C(=O)c2ccccc2)cc1 9183460 AGKGTKLNZNOLMA-MZSJJGOWSA-N 473.616 6.710 0 40 JKAB COc1ccccc1OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@@H]3c1ccccc1 9281794 ONCMEBQGYPTRDY-SANMLTNESA-N 486.531 6.151 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(C(C)(C)C)cc3)n(C)c3ccccc3c2=O)cc1OC 9327840 LUTODVRSHNGNMP-UHFFFAOYSA-N 470.569 5.773 0 40 JKAB COc1ccc(OC)c([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)c1 9345280 KZUHWRCMBWUSEU-IZZNHLLZSA-N 498.608 5.886 0 40 JKAB COc1ccccc1NC(=O)c1sc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2c1N 9461041 IITNJZDCXYBDBD-UHFFFAOYSA-N 475.570 6.674 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c2ccccc12)Nc1c(Cl)cccc1C(F)(F)F 9578739 GRPOZXSHCWTECK-UHFFFAOYSA-N 473.907 6.700 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc([C@H](CC)N(C)C)n2Cc2ccccc2)cc1 9661756 QWOFEGSJKRHZLO-QHCPKHFHSA-N 465.667 5.413 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc([C@H](C)O)c4)c(Cl)c3N2)cc1 9781073 BHFMVOJYPNVBLF-JBBXEZCESA-N 494.901 5.511 0 40 JKAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC(c2nc3ccccc3s2)CC1 9789193 IBHBTHCQLQIJPP-UHFFFAOYSA-N 477.611 5.117 0 40 JKAB Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)c(C)c1C 9827880 AZLUYDNIHBWIOC-UHFFFAOYSA-N 450.560 5.412 0 40 JKAB CCc1ccc(S(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccc(OC)cc3c2=O)cc1 9859058 RNNXQRZUPWJCNM-UHFFFAOYSA-N 467.974 5.107 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)cc1C 9908915 HLSFZBLVMMPNQL-UHFFFAOYSA-N 469.979 5.186 0 40 JKAB Cc1ccc(-n2c(SCc3nc4ccc(Cl)cc4n3CCO)nc3ccccc3c2=O)cc1C 9984479 ZJGJWRRALAQFHY-UHFFFAOYSA-N 491.016 5.290 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccc2c(c1)OCO2 10002971 NEYFNHXQLWHYGO-UHFFFAOYSA-N 486.336 5.657 0 40 JKAB Oc1nnc(-c2ccc(Cl)cc2Cl)c2c1Nc1nnnn1[C@@H]2c1ccc(Cl)cc1Cl 10298299 NFFQWYJVSNXTQV-MRXNPFEDSA-N 481.130 5.144 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CN(C)[C@H](C)c1cccc(NC(=O)c2ccccc2)c1 11088036 OOASGONSSNTNQO-GOSISDBHSA-N 480.406 5.641 0 40 JKAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 11115027 SVDXQQFSEAOXSG-WOJBJXKFSA-N 481.927 5.875 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCC4)cc2)cc1 11328044 DZORITUGWPMKNI-UHFFFAOYSA-N 470.504 5.013 0 40 JKAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)CCCCCNS(=O)(=O)c3ccc(C)cc3)c12 11865482 RHGCGBKFIMUSLR-UHFFFAOYSA-N 499.629 5.197 0 40 JKAB biogenic COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)cc1 11916207 RFIQUSYCBCXXSR-UHFFFAOYSA-N 482.492 5.669 0 40 JKAB O=C(Oc1ccc(-c2ccccc2)cc1Br)c1ccccc1OCCOc1ccccc1 12137228 NQEKOQPQDZQDPF-UHFFFAOYSA-N 489.365 6.793 0 40 JKAB COc1ccc(C(=O)COC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1Br 12464119 DVTMKMMKUVYSLL-UHFFFAOYSA-N 493.275 6.183 0 40 JKAB COCCCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccc(C(C)(C)C)cc1 12496816 VYZXLUITVONTLO-UHFFFAOYSA-N 466.651 5.627 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(N3CCOCC3)n2-c2ccccc2)c2ccccc2)c1 12534679 CAMUUKFZVNFOJV-VWLOTQADSA-N 499.640 5.193 0 40 JKAB C[C@@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)NCCC1=CCCCC1 12542095 WXLMXSPXHBCCKU-GOSISDBHSA-N 487.591 6.591 0 40 JKAB CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 12560826 XWQHFDWVWUQTIW-GXDHUFHOSA-N 498.476 5.522 0 40 JKAB CC(=O)N(c1nc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cs1)c1ccc(F)cc1F 12783222 PHSRFRKRAWJZKK-MDWZMJQESA-N 471.510 5.731 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(C(F)(F)F)c2)c1 13025836 LVTZLJZCZPMEFQ-HSZRJFAPSA-N 486.490 5.754 0 40 JKAB O=C(NCc1cccs1)c1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(Cl)cc1Cl 13039121 KONFWNWNOYPGNK-UHFFFAOYSA-N 475.806 5.439 0 40 JKAB CN(C)c1ccc([C@@H](CNc2cnn(Cc3ccccc3)c(=O)c2Cl)c2c[nH]c3ccccc23)cc1 13097152 RXBMAFPYHQAYRF-XMMPIXPASA-N 498.030 5.736 0 40 JKAB COc1ccc2c(c1)c(CC(=O)N[C@@H](C)CCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 13131519 VHIMKWXNCIHQGV-IBGZPJMESA-N 489.015 5.980 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)Nc4cccc(C)c4)c4ccccc4n3)ccc2c1 13137460 ZPOISADKTPFJIA-UHFFFAOYSA-N 476.532 6.168 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13499041 GZFLLGZWOXXAIM-SANMLTNESA-N 488.636 5.629 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500407 CVXJVEFADUEDLH-AHWVRZQESA-N 492.668 5.015 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(Cl)c2)c1 13502254 XZXVCKWNWHISAU-VWLOTQADSA-N 477.992 5.581 0 40 JKAB Cc1ccc(CSCCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 13942946 QRQXKBITLAOOGM-UHFFFAOYSA-N 496.698 5.165 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)/C=C/c1ccc(-c2ccccc2)o1 13946158 LGCODXQJJHPXKB-DTQAZKPQSA-N 452.535 6.884 0 40 JKAB COc1cc(C)c(NC(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@@H]2c2ccccc2OC)cc1OC 14119062 KHDWQKKXHITWMS-SKCUWOTOSA-N 488.584 5.452 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(Br)c1O 14131934 PMBCGFFVZUUHIA-YBFXNURJSA-N 470.344 5.553 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1C 14269416 LSRMBZYTMDAGJW-UHFFFAOYSA-N 459.527 5.010 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1C 14269709 BBENAYLOSILRKL-UHFFFAOYSA-N 459.571 5.864 0 40 JKAB COc1c(C(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)cc2ccccc2c1Br 14272651 LGGLALAGMGPGGP-UHFFFAOYSA-N 473.330 5.597 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)c(F)c1F 14272745 PEMITKGOTNCADZ-UHFFFAOYSA-N 464.806 5.200 0 40 JKAB CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1Br 14272835 YMWXFOKBVJCWPR-UHFFFAOYSA-N 469.314 5.282 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2C)cc1Cl 15009613 WXKZDSBYZVQGIP-VXKWHMMOSA-N 492.004 5.313 0 40 JKAB O=C(C[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Oc2ccccc2)cc1 15390980 FVAXDEJNAFQLKS-NRFANRHFSA-N 485.005 5.704 0 40 JKAB Cc1ccc(-c2cc(N3CCC(C(N)=O)CC3)nc(SCc3ccc(Cl)cc3)n2)cc1 15859173 UGVGQYULZZCDCB-UHFFFAOYSA-N 453.011 5.099 0 40 JKAB C[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccc(Cl)cc4)cc2)N3)C1 15947694 YGBUCHWYAUBILH-ASSNKEHSSA-N 452.963 6.174 0 40 JKAB COc1cc(/C=C/C(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)ccc1OCc1c(Cl)cccc1Cl 15954057 VATUKPQJUNZBET-GPROJIBXSA-N 490.427 5.748 0 40 JKAB biogenic O=C(/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)NCc1ccc(-c2nc3ncccc3o2)cc1 16431625 YIRBBWHDQSMBKS-FMIVXFBMSA-N 490.346 6.786 0 40 JKAB O=C(C(Sc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)N1CCCCC1)N1CCCCC1 16492129 JIXQYQADSCPCBF-UHFFFAOYSA-N 489.641 5.494 0 40 JKAB CCOc1cc(CNCC(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl 16688538 KIEXDDWNERMUAO-UHFFFAOYSA-N 461.227 6.479 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@@H]1c1ccc(F)cc1 17243857 GJUUWMBYHWXIHH-OAQYLSRUSA-N 461.522 5.082 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@H]2C(=O)N1c1cccc(Cl)c1 18081341 ZDJLGAQDLXRNTG-QHAWAJNXSA-N 483.749 5.154 0 40 JKAB Cc1cc(NC(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)ccc1Br 19927895 AYNYXANTSXMDKD-UHFFFAOYSA-N 482.201 5.036 0 40 JKAB COc1ccc(C(=O)N2C(=S)C(c3ccc(Br)cc3)=NC23CCCCC3)cc1OC 20152280 LFYVIIVTANWOOS-UHFFFAOYSA-N 487.419 5.399 0 40 JKAB Cc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc(-c2nc3ncccc3o2)c1O 20980151 FWSYFPFSYKWPAQ-LBPRGKRZSA-N 458.301 5.617 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 22428286 OGVONVDXJGLRJG-OAQYLSRUSA-N 450.604 5.191 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)Cc2ccc(Cl)cc2)cc1 22535494 IKICMCCDGUXFFA-JOCHJYFZSA-N 499.076 5.642 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)nc(-n3nc(-c4cccc(C)c4)cc3-c3cccc(C)c3)n2)cc1 22741668 FIXFTHWGGGUPNZ-UHFFFAOYSA-N 484.525 7.607 0 40 JKAB COc1ccc(OC)c(Nc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)s2)c1 27525870 GHJOPAZNEVZCIQ-UHFFFAOYSA-N 471.391 5.337 0 40 JKAB CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4cc(Cl)ccc4OC)C3)nc3ccccc32)cc1 27789086 RHNXBMGUVFBIEH-FQEVSTJZSA-N 490.003 5.860 0 40 JKAB CC[C@@H](C)c1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 31903500 WSRFUQRIINQFKT-FGZHOGPDSA-N 483.612 6.158 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CN1C(=O)[C@@H](c2cccs2)N(Cc2ccccc2)C1=O 32925490 IWMCZBCYGVPBSK-AREMUKBSSA-N 489.641 6.139 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)ccc1OC 33039520 QLRMIMIRFSCOAL-FYJGNVAPSA-N 467.443 5.840 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1cc(O)nc(SCC(=O)Nc2ccc(F)cc2)n1 33170081 IPWPSEHTMDDFAF-UHFFFAOYSA-N 452.536 5.151 0 40 JKAB CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(SCc3ccc(C)cc3)nnc12 33256645 IKBCFLCWQNDOOK-UHFFFAOYSA-N 489.645 5.117 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)cc1 33612270 XKCJEONPFDMJLF-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB CCN(CC)CCC[C@H](C)Nc1nc(/C=C/c2ccccc2Cl)nc2cc(Cl)ccc12 33956745 GBQQMZXOLGTRKW-XOVFHRFOSA-N 457.449 7.029 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccccc1 34846259 QJWWSTGRCXIOGP-UHFFFAOYSA-N 462.550 5.333 0 40 JKAB O=c1[nH]c(-c2ccc(OC(F)F)cc2)nc2c1sc1nc(C(F)F)cc(-c3ccccc3)c12 36611344 BGPCLOYIUSHCHZ-UHFFFAOYSA-N 471.435 6.406 0 40 JKAB CC(C)[C@H](NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 38536862 KCUPCMLNTUOJAB-INIZCTEOSA-N 455.436 5.603 0 40 JKAB CC(=O)Nc1ccc(Nc2ccc(Nc3ncnc4c3cnn4-c3ccc(Cl)cc3)cc2)cc1 40227547 NACUOPCSHIHALF-UHFFFAOYSA-N 469.936 5.915 0 40 JKAB CCCCC1CCC(C(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2C)CC1 41089612 HFOXMFGFFSZPRO-UHFFFAOYSA-N 479.577 5.196 0 40 JKAB CCc1ccc(Cn2c(=O)c3sccc3n3c(SCc4cccc(Cl)c4)nnc23)cc1 45924582 OYXMDXFOWHFDLV-UHFFFAOYSA-N 467.019 5.662 0 40 JKAB C[C@@]1([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@@]32C)CCC(=O)O1 46084624 RVZSDYIRDJLCRT-DUSGBZEHSA-N 476.657 6.887 0 40 JKAB COc1ccc(N(Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)S(=O)(=O)c2ccccc2)cc1 48989940 XMDJQDSODCIAFA-UHFFFAOYSA-N 494.569 5.071 0 40 JKAB O=c1[nH]c(N2CCN(c3ccccc3Cl)CC2)nc2c(-c3ccccc3Cl)csc12 49421043 NNKDZQLWBIGIMP-UHFFFAOYSA-N 457.386 5.285 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 53297218 MTYYNXSHJWOTKV-OYKKKHCWSA-N 489.549 5.517 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)cc1 57417004 IJXQEJQCUQUNRV-UHFFFAOYSA-N 467.591 5.500 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5nsnc5c4)cc3)nc2c1 59294531 OENUTUXKMOQMAW-AWEZNQCLSA-N 487.610 6.140 0 40 JKAB CSc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCCCCC5)cc4c3C)n2)cc1 64948541 NKODYJZXDRVEMD-UHFFFAOYSA-N 483.615 5.745 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)Nc1ccc(F)cc1Cl 67689415 WYOOBBHTABMQJG-UHFFFAOYSA-N 488.371 5.622 0 40 JKAB Cc1nn(C(C)C)c(C)c1NC(=O)N(Cc1ccc(OCCC(C)C)cc1)CC(C)(C)N(C)C 72273974 FPJMADPYHULTRG-UHFFFAOYSA-N 471.690 5.880 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2cc(Cl)ccc12 89840935 NMNVSGBBFLPDEA-UHFFFAOYSA-N 465.991 5.237 0 40 JKAB CCCCN1C(=O)[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 96179149 QLJHOAUIKCEVSN-QYZOEREBSA-N 453.753 5.293 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4ccccc4C)[C@@]2(C)Oc2ccccc23)c(C)c1 100031700 QENNZIAGSBXKNC-DXBVXKBHSA-N 457.599 5.411 0 40 JKAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 100496658 GXUHEPJLCPFTAK-FKBYEOEOSA-N 469.324 5.053 0 40 JKAB Cc1cc2c(cc1C)N[C@@H](c1c(C)n(C)n(-c3ccccc3)c1=O)C1=C(O)CC(C)(C)CC1=N2 100616654 LYNVANYSMXNIEB-SANMLTNESA-N 456.590 5.973 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(N3C(=O)[C@H]4CC[C@H](c5ccccc5)C[C@@H]4C3=O)cc2)cc1 101224447 KABJEZDXXNEIOY-HXSVVPKXSA-N 495.575 5.497 0 40 JKAB C[C@@H](NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2)c1ccccc1 103083209 OQPAROZLELRZHU-HWLQVLAGSA-N 468.578 5.817 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1Br 106738778 FFKUDPOULLELCK-FXBPXSCXSA-N 496.766 5.466 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1cccc(Cl)c1 107035144 SGVMVQLYUWRTID-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB C[C@@H](NC(=O)CSc1nc2ccccc2c2nc(-c3cc4ccccc4o3)nn12)[C@H]1C[C@H]2CC[C@H]1C2 107542026 VKOVWSWDNMQUCY-OEMYIYORSA-N 497.624 5.724 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2cccc(Cl)c2C)cc1 113934851 QVRHFUVBQYPSGC-UHFFFAOYSA-N 464.921 5.069 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([n+]5cccc6ccccc65)CC[C@]4(C)[C@H]3CC[C@@]21C 118926262 ZYKOTEKOORQIEQ-CEORXFEYSA-N 498.819 9.710 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 214886471 ILYHROCIEYGKOW-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC[C@@H](C)C4)cc3)cc2)cc1 216293971 GWUQPOQAJUHJCM-OAQYLSRUSA-N 477.630 5.280 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 222495873 LHLAIRPRYIEYNQ-OPAMFIHVSA-N 465.421 5.267 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 222671702 GLOZPZXMOQQJDS-GOSISDBHSA-N 469.412 5.679 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 222984095 YGJPETDGCVUPQE-ZDUSSCGKSA-N 490.258 6.175 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 223437386 DHELNGQYBPPFHZ-HSZRJFAPSA-N 450.554 5.080 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)cc1 223475206 DJYFHLZAPAATNC-JWQCQUIFSA-N 456.571 5.308 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 223698495 UWICIEICQRIBNS-DEOSSOPVSA-N 475.098 6.244 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 223761745 APQXJXBJYZCBSY-FQRUVTKNSA-N 481.011 5.576 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1 223864356 BTQUSVOGALVJAS-LJQANCHMSA-N 457.014 5.318 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 223895994 KRQYRRUCZQZPIO-NRFANRHFSA-N 493.431 5.378 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224190861 SYSZEFVIUIFXPV-MHZLTWQESA-N 488.697 5.783 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c(C)c1 224192059 GITQRLLMWREJHP-SANMLTNESA-N 472.629 5.237 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)c(C)c1 224318800 LHVKPCUYJCYDPN-SANMLTNESA-N 497.010 5.333 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 224348139 HDXFZMZZUVQHRT-OAHLLOKOSA-N 471.812 5.215 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1 224357065 XJOMZVKJNNBKSB-WOJBJXKFSA-N 458.450 6.206 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 224358080 TWSLEQSJZXUXHE-DEOSSOPVSA-N 482.983 5.024 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 224361660 HWWOJFQNJHVKGH-SANMLTNESA-N 496.623 5.364 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224482822 UBHLFNQGKMGOTM-BJKOFHAPSA-N 489.984 5.959 0 40 JKAB CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)Nc2cccc(COC)c2)S1(=O)=O 224577275 GFIQUCUQHOPQNJ-UHFFFAOYSA-N 482.989 5.054 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 224579320 VHFFTGWDJAPRLJ-IZLXSDGUSA-N 476.605 6.211 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)cc2)S(C)(=O)=O)cc1 224645561 XJLNCDIBAKUJJV-UHFFFAOYSA-N 484.577 6.113 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224724289 JAISEYLMWNHJIJ-JOCHJYFZSA-N 450.623 5.363 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224868851 BANDPDVEPPNLJO-SFHVURJKSA-N 491.459 5.801 0 40 JKAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccccc1Sc1ccccc1)S(C)(=O)=O 224875741 IGDVBECJRVEXCQ-NRFANRHFSA-N 476.708 5.717 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224942837 PVCZQMHQRIMITP-HSZRJFAPSA-N 461.071 5.195 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224944845 IBPPOCACVSWTJJ-QFIPXVFZSA-N 478.677 5.792 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224952342 XEDBCNKBVJQQKY-UHFFFAOYSA-N 487.275 7.042 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1C 225148559 PAIQIKUBVRIVQG-RTWAWAEBSA-N 457.024 5.631 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 225248466 FGGIPSXTYYFCJF-HSZRJFAPSA-N 493.500 6.342 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225306959 GZXFLBUPXKKOJP-FQEVSTJZSA-N 490.258 6.176 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225518365 WFAOGZNSHKTPER-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB C[C@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1 225582228 KKKOQBBNVFMWHP-IBGZPJMESA-N 491.459 5.934 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 225589479 KNBURJCDNKONIT-AOMKIAJQSA-N 499.479 6.088 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NC(C)(C)Cc3ccccc3)ccc2C)c1 225637936 OENNQJLWFMBPOL-UHFFFAOYSA-N 450.604 5.164 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 225668082 UTDWHMGZJNTLRD-UWJYYQICSA-N 465.421 5.403 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 225747138 ZASMBOIUINCNBI-VGSWGCGISA-N 465.421 5.403 0 40 JKAB C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225978646 GOATVQLDAOULLC-INIZCTEOSA-N 495.590 5.812 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225983962 ODAMMAOWRBQWRH-PMACEKPBSA-N 451.684 5.456 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3cccc(-c4csc(C)n4)c3)cc2)cc1 226053225 YGNCTZASQNRCCD-UHFFFAOYSA-N 491.638 5.799 0 40 JKAB CCc1nccn1CCCOc1cccc(CN2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)c1 257273273 NFXMXMFRAGKFCQ-SSEXGKCCSA-N 491.676 5.673 0 40 JKAB Cc1cc(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c(C)s1 257322413 WFWHDSRJZBOPTA-UHFFFAOYSA-N 476.686 6.075 0 40 JKAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccc(Cl)cc2)c1 260930936 LIKSGKYGWQVBHN-LJQANCHMSA-N 483.033 5.210 0 40 JKAB CCOc1ccccc1-c1nnc(SCc2nc(O)c3c4c(sc3n2)CCCC4)n1CC 408583920 YTQOMJMEQVRHLE-UHFFFAOYSA-N 467.620 5.245 0 40 JKAB COc1ccc(Br)cc1/C=C(\Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)O 408631625 KVWBAILSKKGQDJ-PXNMLYILSA-N 496.770 5.123 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Br)cc4)C3)cc2)c1C 408648614 WWBHEMDZWBHZSL-GOSISDBHSA-N 479.374 5.850 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1cccc(C(F)(F)F)c1 408669129 WQEOYCMILLXBPG-UHFFFAOYSA-N 496.791 5.278 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc(Br)cc2)nc1-c1ccc(F)cc1 408693669 BQKQMESPLKDNMG-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccc1Sc1ccccc1 408700088 ATSITCCYQBTPPB-UHFFFAOYSA-N 480.655 5.963 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cccc2ccccc12 408727408 WMUZGYRSJINRTQ-UHFFFAOYSA-N 471.482 7.272 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2s1 408751450 ZPFAIQOIBVTEFJ-IAGOWNOFSA-N 465.600 5.015 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1OCC 409052297 JFYOFWYURNVPAO-MOSHPQCFSA-N 492.391 5.362 0 40 JKAB Cc1cc(I)ccc1NC(=O)CSCc1ccccc1Br 409138325 ZXJWRDPJFMMROB-UHFFFAOYSA-N 476.177 5.234 0 40 JKAB CCOc1ccc(Br)cc1C[C@@H]1SC(=O)N(Cc2ccc(Cl)cc2)C1=O 409143171 VNWLNEIASXYAPT-KRWDZBQOSA-N 454.773 5.308 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)c1 409166337 DBZNMCYIPQLAEZ-CHHVJCJISA-N 469.371 5.096 0 40 JKAB O=C(OCC(=O)c1ccccc1Cl)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 409179352 MGEDBWFOXYGINS-UHFFFAOYSA-N 488.710 5.487 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c(OC(C)C)ccc4ccccc34)C2=O)cc1Cl 409179716 RXYQVLUYNJPSCX-QRVIBDJDSA-N 495.000 6.264 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1cccc(Cl)c1Cl 409194827 CNONHWHHXZSXTG-UHFFFAOYSA-N 455.407 5.176 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)ccc1OCc1cccc(C)c1 409200704 JVDRHOVTSOYJDP-PVFDWLMNSA-N 483.586 5.351 0 40 JKAB Cc1ccc(C(=O)NCCSCc2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C 409411550 IYSRFWPDTDUOHI-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB CCOc1ccccc1-c1cccc(CC2(C(=O)NC3CCN(C)CC3)CCC(OC)CC2)c1 585263128 NNXXEUKKBYPCAE-UHFFFAOYSA-N 464.650 5.081 0 40 JKAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(Cc2ccccc2OC)n1 585263471 TZFZCPGGPQEKGG-UHFFFAOYSA-N 474.532 5.829 0 40 JKAB CCCOc1cc(Cl)ccc1-c1ccc(C(=O)O)c(COc2cccc(Br)c2)n1 585265736 QLTZSBDTKVRBGI-UHFFFAOYSA-N 476.754 6.231 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)c2cccc(OCCN3CCCCC3)c2)Cc2ccccc21 643553395 RAMAUZYYZPNWTE-UHFFFAOYSA-N 491.676 5.511 0 40 JKAB Cc1ccc(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OC[C@@H]2Cc2ccccc2)cc1 643561070 MGCCVMLQVHNFFL-VWLOTQADSA-N 491.031 5.647 0 40 JKAB Cc1cccc(-c2cccc([C@H]3CCCN(C(=O)C4(Cc5ccccc5)CCOCC4)C3)n2)c1 2037845337 ARTNOSCTNFZLGJ-SANMLTNESA-N 454.614 5.803 0 40 JKAB COc1cc(-c2nnc(SC(C)C)n2-c2cccc(C(F)(F)F)c2)cc(OC)c1OC 642615 IONWXZVPWSUFDT-UHFFFAOYSA-N 453.486 5.479 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865879 XBGYHMOVMKJGAO-JQWIXIFHSA-N 495.741 6.817 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(C)cc3)cc2c1 880162 ITEXAKRUGRJKJX-UHFFFAOYSA-N 461.562 5.383 0 40 JKAB COc1ccc(CN(C(=O)CSc2nc3cc4c(cc3cc2C)OCO4)c2ccccc2)cc1 933041 LKMAGTCVGNDDPS-UHFFFAOYSA-N 472.566 5.606 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327416 KQZVYDBQJCGNQR-UHFFFAOYSA-N 482.367 6.078 0 40 JKAB COc1ccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)NC2CCCCC2)cc1OC 1371691 DQDXYXYHYIQLPN-UHFFFAOYSA-N 491.632 5.249 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOCCOc1ccc(Cl)cc1 1762830 HTKPIAIHVMDQKY-UHFFFAOYSA-N 455.341 5.466 0 40 JKAB Cc1ccc(N2C(=O)C(Sc3ccc(Cl)cc3)=C(N3CCN(c4ccccc4)CC3)C2=O)cc1 1806526 FTWMROGRYXZOCJ-UHFFFAOYSA-N 490.028 5.348 0 40 JKAB CCOc1ccc(-c2cc(C(=O)OCc3ccc(Br)cc3)c3ccccc3n2)cc1 1868429 ILHXQFQKMNTKNK-UHFFFAOYSA-N 462.343 6.420 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccccc2Br)cc1 2074357 LMKOXWMWKLBOMF-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(c2ccc(F)c(Cl)c2)CO4)cc1 2160086 GGPAZUULJMMMJD-UHFFFAOYSA-N 451.881 5.926 0 40 JKAB biogenic CCc1ccc([C@@H]2N(c3ccccc3)N=C(C(C)=O)N2c2ccc(N3CCCCC3)cc2)cc1 2177919 AQALNVYYPAGGTD-LJAQVGFWSA-N 452.602 6.167 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1 2210595 QDNHLQSKMLFGRJ-UHFFFAOYSA-N 480.977 5.239 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1 2238981 LZCYHZCLLFFHGH-UHFFFAOYSA-N 469.035 5.866 0 40 JKAB CCc1c(C)sc(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)c1C(=O)OC 2251550 XANQKRQHDJAFFT-UHFFFAOYSA-N 468.419 5.068 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2-c2cc(Br)ccc2Br)cc1 2318232 AEQOFZQRYAXINX-UHFFFAOYSA-N 486.163 5.586 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 2338408 WKVSFAXDYYFWBC-OAQYLSRUSA-N 458.470 5.300 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1 2353917 WHTWKGLOLQVJAM-UHFFFAOYSA-N 464.978 5.717 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(C)cc1 2445819 IHFSBYNXUODPEB-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB O=C(COc1cccc(Oc2ccccc2)c1)Nc1ccc(Br)cc1Br 2662735 DGCWNHFEUVRFAF-UHFFFAOYSA-N 477.152 6.021 0 40 JKAB CC[C@@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)Nc1cccc(OC)c1 2689992 TYTCOPQPDHNEBX-JOCHJYFZSA-N 469.570 5.463 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(oc4ccccc43)c2=O)cc1 2692615 NKVUPOLBFRKAIR-UHFFFAOYSA-N 489.984 5.884 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)Nc1ccc(F)c(Cl)c1 2716007 GMHVSUKSHNUAES-UHFFFAOYSA-N 477.948 6.363 0 40 JKAB COc1ccc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2-c2ccccc2)cc1OC 2718525 BVFQSRPUJKQRSC-UHFFFAOYSA-N 480.973 6.222 0 40 JKAB COCCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(Cl)cc1 3221654 KFBIIWHAFLYMNI-UHFFFAOYSA-N 493.032 5.243 0 40 JKAB O=C(O[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1cccnc1Cl 3241025 GRTPBDMIWKGVRE-KRWDZBQOSA-N 469.246 5.944 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2-c2ccccc2C(C)C)cc1 3261544 YZINWPZXZHUZNL-UHFFFAOYSA-N 484.669 7.220 0 40 JKAB CCC[C@H](CNC(=O)COC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1Cl 3285039 ZYJCDONDKBHQGL-CQSZACIVSA-N 462.295 5.869 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccncc4)n3-c3ccccc3)n2)cc1 3301960 CWIGTBOQVTXURA-UHFFFAOYSA-N 484.610 5.492 0 40 JKAB O=S1(=O)c2ccccc2N[C@@H](c2ccc(OCc3ccccc3Cl)cc2)N1Cc1ccccc1 3350197 DITIOCWQBTZAEJ-HHHXNRCGSA-N 491.012 6.234 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C)C(C)=O)nc2scc(-c3ccccc3Cl)c2c1=O 3416829 IFHNFELWNSDEBC-AWEZNQCLSA-N 471.003 5.846 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)sc2c1 3668772 OEZHFKFTECLPDT-UHFFFAOYSA-N 491.638 6.411 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2cc(Cl)ccc2Cl)o1 4109807 FFLSDNGBJNENMX-UHFFFAOYSA-N 469.290 7.125 0 40 JKAB CS(=O)(=O)Nc1cccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)c1 6155173 YBEQYKFCPSYLQX-UHFFFAOYSA-N 453.361 5.703 0 40 JKAB S=c1[nH]nc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1-c1ccc(Cl)cc1 8410066 TWEHXLIANVDKMO-UHFFFAOYSA-N 476.030 6.933 0 40 JKAB CCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc12 8439226 IKAACMMHSYRLJM-UHFFFAOYSA-N 470.374 6.196 0 40 JKAB CC(C)(C)c1cc(-c2nn3c(-c4ccccc4Br)nnc3s2)cc(C(C)(C)C)c1 8453212 PPKOERCDLHOXCZ-UHFFFAOYSA-N 469.452 6.877 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)cc1 8586720 UEWSHMDUPXHTQV-UHFFFAOYSA-N 486.593 5.408 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3ccccc3C)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1 8768607 JQBHEAFBDGBMCH-UHFFFAOYSA-N 476.623 6.063 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Br)sc2c1CCCC2 8816290 ZKBIIMRNQJQULY-UHFFFAOYSA-N 472.788 5.237 0 40 JKAB CCCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC 8845253 CLNUBFWLILHUDR-MHZLTWQESA-N 487.556 5.617 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccccc3O)n[nH]2)c1 8845457 FICKLZZIHRSMJC-UHFFFAOYSA-N 452.470 5.342 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)c1ccc(Br)cc1 8862355 XQDCYFORROSYAL-ZDUSSCGKSA-N 492.826 5.971 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](CC)Oc2ccccc2F)cc1OCCC 8867893 GCSULJOHYGWGMX-GOSISDBHSA-N 457.502 5.249 0 40 JKAB CCOc1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccc(OC)cc4)nc3C)nn2)cc1 8875773 JHQXNYIVLPUDEU-UHFFFAOYSA-N 492.626 5.714 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cccc(-c2nc3ncccc3o2)c1 8898717 ZOVMJETWNOIRHU-VQHVLOKHSA-N 476.319 7.109 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CC[C@@]5(O)CCCC[C@H]5C4)c(C)c3cc2c1-c1ccccc1 8918254 KIBAFRAWLLRTNG-UGDMGKLASA-N 499.607 5.909 0 40 JKAB biogenic Cc1ccc(-n2nc3c(c2NC(=O)C2(c4ccc(Cl)cc4)CCCC2)C[S@@](=O)C3)c(C)c1 8919801 RFCSRCJVUUUYQH-YTTGMZPUSA-N 468.022 5.355 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)sc2c1CCCC2 8924868 SNYFVSJQCDPUDE-UHFFFAOYSA-N 477.995 5.238 0 40 JKAB CC1(C)Cc2c(c(-c3ccccc3)nc3oc(C(=O)c4ccccc4)c(NC(=O)c4ccco4)c23)CO1 8926439 VYYNETUEBKKUJL-UHFFFAOYSA-N 492.531 6.422 0 40 JKAB c1cncc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN([C@H]3CCCc4ccccc43)CC2)c1 9291446 FMOLZDMHNHMWGD-SVBPBHIXSA-N 450.586 5.495 0 40 JKAB CC1(C)C[C@]2(CCO1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc4ccccc4c3)=NN12 9299805 QPXBBZUNFSLJAX-OZXSUGGESA-N 477.402 6.431 0 40 JKAB O=C(CSc1nnc(-c2ccco2)o1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 9338941 IOZFERHCQOQUNR-UHFFFAOYSA-N 452.458 5.070 0 40 JKAB CCOc1ccc2ccccc2c1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)C[S@@](=O)C2 9413375 ZOGNXCBMETYSFR-MGBGTMOVSA-N 459.571 5.056 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C 9466028 UZDAKOMUYZDXNH-QFIPXVFZSA-N 457.933 5.262 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)c4ccc(Cl)cc4)n2)COC(C)(C)C3)cc1 9487811 QPCJQVQNDSIHLB-UHFFFAOYSA-N 454.979 5.632 0 40 JKAB Cc1nn(-c2ccccc2)c(OC(=O)c2c(F)cccc2Cl)c1S(=O)(=O)c1ccccc1 9559047 GMSIQJPHAHIAFM-UHFFFAOYSA-N 470.909 5.025 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(COc5ccccc5C)nc4c32)cc1 9584111 MYQMRCLCQPBZMY-DEOSSOPVSA-N 466.497 5.012 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccc(Cl)c(Cl)c2)cc1 9599316 BUZYGDAJXWMZQZ-UHFFFAOYSA-N 460.430 6.535 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)[nH]2)cc1 9674212 FRFIUHQFFJLCKH-UHFFFAOYSA-N 457.555 5.554 0 40 JKAB O=C(Cc1ccc2ccccc2c1)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 9835319 UJCGSSKRPVXVCO-UHFFFAOYSA-N 462.347 5.386 0 40 JKAB COc1ccc2ncc(S(=O)(=O)c3ccc(C)cc3)c(Nc3ccc(OC)c(OC)c3)c2c1 9847343 MHHZNYSKSHGBNY-UHFFFAOYSA-N 464.543 5.145 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 10111825 DGIXVZRFOISRNC-FQEVSTJZSA-N 499.076 6.019 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccccc2COc2ccccc2)cs1 10851642 NLOQALPJWXFIRY-UHFFFAOYSA-N 458.539 5.764 0 40 JKAB O=C(O)c1cc(/C=C/c2ccc(-c3cccc(Cl)c3)o2)nc2ccc(Br)cc12 11692876 CXXSUCVZRYVGRQ-AATRIKPKSA-N 454.707 6.779 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)CCCN2C(=O)c1cccnc1 11999059 NJVKRXKENLZGFT-UHFFFAOYSA-N 461.565 5.835 0 40 JKAB CCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=O)c3ccccc3Cl)ccc21 12322954 NZMGILUEAWXONC-UHFFFAOYSA-N 451.983 5.661 0 40 JKAB COc1ccc2c(c1)O[C@@]1(c3ccc(OC)cc3O[C@H](C)C(=O)O)CCCC[C@@H]1C21CCCCC1 12364887 XGAICFLKIPNUFE-JNBOAGJCSA-N 480.601 6.236 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(C(C)(C)C)cc3)=Nc3ccc(CC)cc32)cc1OCC 12486025 MLDJZGCCVUDVFM-UHFFFAOYSA-N 469.629 6.778 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 12489052 CJNZTWBLRZZOGU-GJGGDSMBSA-N 484.646 7.165 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3ccccc3C(F)(F)F)(N(C)C)C(C)(C)C)ccc21 12492441 NDCLNNUKEQICAU-UUWRZZSWSA-N 485.534 8.267 0 40 JKAB CC(=O)c1sc(N2N=C3/C(=C/c4ccccc4Cl)CCC[C@@H]3[C@H]2c2ccccc2Cl)nc1C 12500689 TVUDQEUXLLGPQC-KLZYYDSUSA-N 496.463 7.762 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)c3ccccc3S[C@H]3CCS(=O)(=O)C3)cc2)cc1 12568420 DLFTZNZBGHLXSF-NRFANRHFSA-N 453.585 5.319 0 40 JKAB Cc1nc(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c2c3c(sc2n1)CCCC3 12623816 FHXBKCOTLMQIJP-SEXDIYHMSA-N 455.693 5.692 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccccc2SCc2cccs2)cc1 12763511 XWEFNKRZHQFFRI-UHFFFAOYSA-N 459.596 6.937 0 40 JKAB CCCCC[C@H](C)NC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12863162 MPFVCSHNZVBTIM-JMQGSBJISA-N 472.589 5.107 0 40 JKAB biogenic CC(C)[C@@H](C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1 13098728 BQPOZSMFRPJCOJ-CQSZACIVSA-N 455.455 6.010 0 40 JKAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1cccc(C(F)(F)F)c1 13101617 DVKDISFMRZPPEF-KRWDZBQOSA-N 490.547 5.137 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C)cc2)c1 13502272 DVCNWZNGYCRLEY-SANMLTNESA-N 457.574 5.236 0 40 JKAB CCOc1cccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 13502319 QNNMJGLODZHDFA-SANMLTNESA-N 475.564 5.456 0 40 JKAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@@H](c2ccc(Cl)cc2)[C@@H]2CSCN21 13576768 RGTNNAVPXXMIQX-FGJSELGCSA-N 497.041 5.229 0 40 JKAB Cc1cc2nc(-c3cc(NC(=O)c4cccc(I)c4)ccc3O)oc2cc1C 13601801 AZMILJOOHLGFSX-UHFFFAOYSA-N 484.293 5.674 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)N1CCCc2ccccc21 13631968 YIVHEEXQFAXSHV-UHFFFAOYSA-N 475.397 5.168 0 40 JKAB CC(C)c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 13776226 UCCZDYZTTPGDCO-ATIYNZHBSA-N 491.385 6.544 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2F)cc1 14199005 QKRYXRPCFGDPGP-UHFFFAOYSA-N 477.355 5.056 0 40 JKAB Cc1cc2sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)nc2cc1Cl 14275624 KAZDGPODNJHVRK-UHFFFAOYSA-N 496.828 6.952 0 40 JKAB CCCC(=O)N1c2ccccc2[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)C[C@H]1C 14607267 BQLHZAUSXFWMBE-QFQXNSOFSA-N 462.615 5.857 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)nc2cc(Cl)ccc12 14771529 KXSIXRJINXDOAC-UHFFFAOYSA-N 472.401 5.896 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCc2coc(-c3ccccc3)n2)c1 14776585 BRQWLXSMFMZUJT-UHFFFAOYSA-N 462.527 5.116 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1S(=O)(=O)N1CCCCCC1 15084440 PTUOKUCUMGBYNF-UHFFFAOYSA-N 490.931 5.184 0 40 JKAB Cc1cccc(-n2c(SCC(=O)N[C@@H](C)c3cccs3)nnc2-c2c[nH]c3ccccc23)c1 15275275 VPTUZJRHWUZVKI-KRWDZBQOSA-N 473.627 5.755 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2)cc1 16293468 CEHRMRPVFHAHGE-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C2CCCCC2)cc1 16362304 JNILSZGFOMCUEC-UHFFFAOYSA-N 450.608 5.807 0 40 JKAB CCOC(=O)[C@H](CC)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 16758061 MQJXYFYMQIZUPU-NRFANRHFSA-N 466.006 6.483 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)Nc1ccccc1F 16788875 FCYIUNLPWXKXGJ-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12 16805115 IKNDIKJLCFWVOP-UHFFFAOYSA-N 454.020 6.613 0 40 JKAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21 20039538 NQJBTYYGRAYXCO-OAQYLSRUSA-N 489.424 5.383 0 40 JKAB O=c1cc(-c2ccc(Cl)cc2)[nH]c(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)n1 20634926 WKVVISBSYYSFJS-UHFFFAOYSA-N 460.324 6.098 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(OC)c4)sc3c2)cc1 20894973 SGPQNPAWBYITRV-UHFFFAOYSA-N 479.583 5.297 0 40 JKAB COc1cccc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)c1 21653490 RDELVTBCJLZRPJ-UHFFFAOYSA-N 462.449 5.050 0 40 JKAB CCCCOc1ccc(NC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1 22503963 HZYSHTLDSCBPFN-UHFFFAOYSA-N 485.631 5.713 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc3ccccc23)cc(-c2nc3ccccc3o2)c1O 22535472 KDVONGOHNMVTOC-UHFFFAOYSA-N 453.523 5.789 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=S)NC(=O)C(C)(C)C)cc1 22578912 BKWYWBPMHWNZHL-UHFFFAOYSA-N 467.418 5.624 0 40 JKAB COc1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)nc2c1 22742308 ZRXCFDDPNVHUGZ-JLHYYAGUSA-N 484.939 7.377 0 40 JKAB CCOC(=O)C1=C(C)N[C@@H]2S/C(=C\c3c[nH]c4ccccc34)C(=O)N2[C@@H]1c1ccc(C(C)C)cc1 22745649 AJTACQSVBMIVIL-DHBZNBECSA-N 487.625 5.673 0 40 JKAB CCOc1ccc2nc(N(C[C@H]3CCCO3)C(=O)c3c(-c4ccccc4Cl)noc3C)sc2c1 22889785 HXLALEWNAKOHIG-QGZVFWFLSA-N 498.004 6.138 0 40 JKAB Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)Nc1ccccc1C(F)(F)F 27921579 XSJAAGNKIZHGBS-UHFFFAOYSA-N 467.289 5.974 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 29559363 BTXWOKJOAGWCSN-ZTSGQCHTSA-N 470.738 7.322 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1 30872386 ZBXBNHXAKIVSHC-UHFFFAOYSA-N 454.617 5.195 0 40 JKAB CCn1c(COc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc(Br)cc1 32611967 RKOPMVVVBCGELU-UHFFFAOYSA-N 481.803 5.024 0 40 JKAB CCc1cccc(NC(=O)COC(=O)c2ccccc2OCc2ccccc2Br)c1 32707941 UPUHHULJNUTVMG-UHFFFAOYSA-N 468.347 5.386 0 40 JKAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 33732710 JXDJMKSLAKWUMC-UHFFFAOYSA-N 478.957 5.314 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccccc3C)sc3c2CC[C@H](C(C)(C)C)C3)cc1 35240011 GQNGIFCOFYQZNX-IBGZPJMESA-N 460.643 7.021 0 40 JKAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccc(C)cc1 38771760 AYOHDQKVUMQADV-AVRDEDQJSA-N 483.461 5.111 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3C)cc2)c(C)c1 44902815 BYZLOVCESGMRGA-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB COc1ccccc1CNC(=O)c1sc2c(cnc3cc4c(cc32)OCO4)c1-c1ccccc1 45943749 ZYTYHCJQUFWGDM-UHFFFAOYSA-N 468.534 5.784 0 40 JKAB O=C1CSC(N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@H]3[C@H]2c2ccc(Cl)cc2)=N1 51329678 NMRUTKPFVSXXCK-RILPJZFCSA-N 456.398 6.219 0 40 JKAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 59176478 KGFWHIWSNPKYLM-UHFFFAOYSA-N 493.658 5.657 0 40 JKAB Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3c(F)cccc3Cl)c(=O)c12 67260454 UUGJIXJMABWMTD-UHFFFAOYSA-N 487.343 5.978 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(OC)cc2OC)cc1 71328012 RORZQMGBWLVNQB-UHFFFAOYSA-N 469.607 5.192 0 40 JKAB CC[C@@H](NC(=O)CSc1nnc(Nc2cccc(C)c2)s1)c1ccc(Br)cc1 89947799 CDMNARABBCFBBR-QGZVFWFLSA-N 477.453 5.712 0 40 JKAB O=C(COc1ccc(Oc2ccccn2)cc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 95394252 MPUGIXRJMJPLNK-UHFFFAOYSA-N 486.399 5.340 0 40 JKAB CN(C)[C@H]1CCN(C(=O)c2cc(-c3csc(-c4cccc(Cl)c4)n3)n3ccccc23)C1 96154886 ASXRKCYUVXULTE-SFHVURJKSA-N 450.995 5.159 0 40 JKAB O=C(/C=C/c1ccccc1Cl)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 101012457 UOESSMAYCRAWAV-MEWQITQSSA-N 488.378 6.293 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@]2(c2ccccc2)C(=O)N1c1ccc(F)cc1 102705279 WYEYBWIORLZCAK-ZEZDXWPOSA-N 464.496 5.199 0 40 JKAB Cc1ccc(C)c(NC(=O)C(=O)[C@@H](C(=O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)c1 102941064 KDVUAQJLFSKMCS-LEAFIULHSA-N 477.516 5.375 0 40 JKAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)N(c5ccccc5)C(C)C)(C4)C2)C3)c(F)c1 103004610 BSZAJRGYFDRSML-SCIXCNGFSA-N 479.592 5.657 0 40 JKAB O=C(OCc1ccccc1)N1[C@H]2C=CC=C[C@H]1[C@@H]1C=CC=C[C@@H]2N1C(=O)OCc1ccccc1 104277437 FVXYXCZIDAKIBI-CQJMVLFOSA-N 454.526 5.004 0 40 JKAB COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1I 106685470 ZUOQDKBOKXVDQK-SXGWCWSVSA-N 485.730 5.190 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1 107028026 HATDRABDQFASDW-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(I)cc3)o2)cc1C 107994155 GGOYKJWGQONBNP-UHFFFAOYSA-N 476.339 5.295 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(S[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 113626472 OEBJEUZNSGTONP-OAQYLSRUSA-N 485.392 5.599 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222741512 AEUQCQMBWQOBQB-NDEPHWFRSA-N 490.619 5.179 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)c(Br)c(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222771407 LHBOPJCCBVOWGY-IBGZPJMESA-N 489.454 5.085 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC)cc1 222777073 OYOQOSMMNLALGY-RUZDIDTESA-N 499.438 5.321 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 222788280 BUEMJKKRBLKYNE-OAQYLSRUSA-N 499.866 5.974 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC(C)(C)C 222941894 KLGARWALTSOEMO-KRWDZBQOSA-N 479.448 5.828 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 223144578 BWDOWNIBHLKVQE-CVEARBPZSA-N 497.886 5.527 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223226446 RBTARAIAZPQECI-IBGZPJMESA-N 459.030 5.350 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCC(C)C)cc1 223278990 OSJFRYYUJZEZJR-NDEPHWFRSA-N 472.629 5.040 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Cl 223630302 HUYWIMBYQRDAMO-FQEVSTJZSA-N 481.420 5.103 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223794091 JQMBXGVDLFORBB-SXOMAYOGSA-N 474.674 6.581 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 223865712 LRBGFSKEQYXJJP-OAHLLOKOSA-N 451.369 5.151 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224109481 ZEAQGYQYWHHPHI-SFHVURJKSA-N 493.500 5.745 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3)o2)cc1 224215264 NYFQVBUBFJYVHZ-ZEQRLZLVSA-N 490.426 6.590 0 40 JKAB Cc1ccc(CN(C(=O)CCSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224260320 PIPDDKUKLVDUMQ-MHZLTWQESA-N 488.697 6.032 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)cc1 224277380 TYJJSGWIHARLCQ-KAYWLYCHSA-N 468.626 6.065 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 224490738 ATMAVSXYRHIHEH-QFIPXVFZSA-N 497.850 5.892 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(Br)cc1 224490792 CVELHADVHPMVGT-YUXAGFNASA-N 483.435 5.002 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2cccnc2)c1C 224558794 JQKCZZLXCCJNSD-RPBOFIJWSA-N 455.587 5.070 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 224795396 FEMJZNRIGWHWFO-JOCHJYFZSA-N 474.667 5.144 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)c(OC)c1 224818768 WYUTWKQHKLHIBI-LOSJGSFVSA-N 475.545 5.675 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 224831880 SXKMXSCZVQKBKV-OAQYLSRUSA-N 469.840 5.769 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(I)cc3)o2)c1 224899758 JMMHHRDPSAQCMU-UHFFFAOYSA-N 496.304 5.874 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 224914749 BPCJIECWVIOIRF-KRWDZBQOSA-N 467.462 5.728 0 40 JKAB O=C(Nc1ccccc1SCc1ccc(Cl)cc1)c1cccc(I)c1 224965904 ATWNZGGBVSTDPT-UHFFFAOYSA-N 479.770 6.489 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 224979764 DQXCGFUGSSJLBF-SANMLTNESA-N 481.011 5.576 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225005508 DDGJTPFGZNMLOE-XMMPIXPASA-N 473.082 5.830 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225052647 COKOZEXJWQGVDT-WUFINQPMSA-N 497.668 5.746 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1 225170354 ZQUBCWYWOCIFAQ-KRWDZBQOSA-N 495.458 5.155 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 225248044 PIJMSRVNHWEGIF-OAQYLSRUSA-N 451.007 5.046 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225302900 OAHSMMBRIPSAFR-NRFANRHFSA-N 495.447 5.277 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 225331202 PWXSNLALCVRZTA-SANMLTNESA-N 494.657 5.392 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 225618338 SGLHHEUQRXDGLA-RUZDIDTESA-N 479.020 5.228 0 40 JKAB CCOC(=O)c1ccc(NC(=S)N[C@@H](c2ccccc2)c2ccc(C)cc2C)cc1Cl 225769023 MMCAHGWXZNJYOR-QHCPKHFHSA-N 453.007 6.210 0 40 JKAB COc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225989587 WQPJPDHCQWSYIN-UHFFFAOYSA-N 491.636 5.333 0 40 JKAB Brc1cc(Br)c2[nH]c(-c3ccc(I)cc3)nc2c1 226343082 NRYQMSWSGMXAMD-UHFFFAOYSA-N 477.925 5.360 0 40 JKAB Cc1cc(Oc2ccccc2F)nc([C@@H]2CCCCN2C(=O)c2ccccc2Cn2ccnc2)n1 257229582 FYQMKPYVUUOMHY-QHCPKHFHSA-N 471.536 5.329 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCCC[C@H]3c3ncc(Cc4ccccc4OC)o3)on2)cc1 257267418 MHFQFYHIYRKQGK-QHCPKHFHSA-N 473.529 5.305 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3cnccc13)C2)C1(c2ccccc2F)CCOCC1 257269919 MRYZPLUZBKSYQM-ZEQRLZLVSA-N 458.577 5.434 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@]1(C)O 257473500 LJORXTIGOHMBOS-CWYGPVEHSA-N 486.693 5.383 0 40 JKAB biogenic,in-vitro O=C(CSc1nc2ccccc2s1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408546268 DGYAFVPSWLJFLU-UHFFFAOYSA-N 479.652 6.220 0 40 JKAB CCCOc1c(Br)cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OCC 408553651 ASCLJCWXDHFGNI-HXUWFJFHSA-N 470.816 6.069 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1I 408564604 YEQMDDGAGGOBDM-UHFFFAOYSA-N 457.355 6.011 0 40 JKAB CCOc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408611118 RSMDNILWRBSBTN-UHFFFAOYSA-N 479.042 5.163 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@@H](C)C=CC[C@H]2C1=O 408644170 GXFKOUWTYFQCOL-LDQIIQMXSA-N 499.394 5.209 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)c3ccccc3n2)cc1 408645888 MIOAGIOVSAPTGC-UHFFFAOYSA-N 488.543 6.798 0 40 JKAB Cc1cc(C)cc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)c1 408648511 YNQLQLQSZPZUEY-GOSISDBHSA-N 479.374 5.850 0 40 JKAB CCc1cc(Br)ccc1NC(=O)COC(=O)CN(Cc1ccccc1)Cc1ccccc1 408669224 NMDWVECWSOGFFR-UHFFFAOYSA-N 495.417 5.196 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)Nc5ccc(C)cc5)cc4)c3)C(=O)[C@@H]2C1 408689122 YJSGCEYOIWCEJV-CLJLJLNGSA-N 493.563 5.345 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1C(=O)N1CCCC1 408693552 ZUHDKIVMTAKQOZ-UHFFFAOYSA-N 496.654 5.333 0 40 JKAB O=C(Nc1ccccc1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Br)cc2)n1 408697377 GUKXNPBFGORNNF-UHFFFAOYSA-N 453.727 5.603 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc4ccccc34)nn2-c2cccc(Cl)c2C)cc1 408698344 MPGILHHUEGGECH-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 408700751 LFZNBHBBSCZZJD-UHFFFAOYSA-N 487.046 5.918 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)cc2-c2ccc3ccccc3c2)cc1 408727394 WIRPHVUGPYEASL-UHFFFAOYSA-N 482.381 7.016 0 40 JKAB CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1OC 408807813 OXYIXLJDLUXAJB-QHJBJVPESA-N 451.612 6.148 0 40 JKAB O=C1N/C(=C\c2cc(Br)c(Br)o2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 408949986 CXHDLBPGRMDVAQ-XGICHPGQSA-N 494.954 5.204 0 40 JKAB COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OCc1ccccc1Cl 409003438 GJESHHSQSQEFGE-JAIQZWGSSA-N 484.335 5.934 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)Cc2c(Cl)cccc2Cl)cc1 409005454 IZTIIWLTTQXVIY-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1CCOc1ccc(F)cc1 409051881 NWTOCMNMCKYQOG-HAHDFKILSA-N 483.948 6.173 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409161482 XVHWEROEEYSWNO-NRFANRHFSA-N 486.041 5.118 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)Oc1ccccc1Cl 409168603 MTASXTFJHZGCSI-HNNXBMFYSA-N 460.987 5.139 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C 409175120 QDWWDCDIUUSHAY-UHFFFAOYSA-N 486.222 5.591 0 40 JKAB COc1ccc(NC(=O)CCC(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 409178351 LBYZVZMGLDEFBZ-RUZDIDTESA-N 451.906 5.235 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 409185566 MOPIHQBBWDEQEU-UHFFFAOYSA-N 480.077 5.180 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1cccc(C)c1 409208376 BFJMIUJEYQHEGH-ITYLOYPMSA-N 473.594 6.252 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 409222644 CVOYKWYCPWREPE-ZVHZXABRSA-N 493.968 5.847 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C1=O 409223216 DNYAGGAIKPKKLB-WOJGMQOQSA-N 476.348 5.173 0 40 JKAB CCn1c(SCc2ccccc2Cl)nnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C 409364247 WJUATHHURDOCPP-LJQANCHMSA-N 497.879 6.678 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2cccc(C)c2)c(OCC)c1 409379760 ZEZGJTNNNGJCMF-XMMPIXPASA-N 464.587 5.741 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C)c(Cl)c3)ccc2Cl)cc1C 409410533 XXTJPVLGDHVELN-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB COc1ccc2oc(C)c(C(=O)N3CCCCCCCCN(C(=O)C4CC4)c4ccccc4C3)c2c1 643557781 YZQYLEJQMONTRY-UHFFFAOYSA-N 488.628 6.489 0 40 JKAB CC(C)CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)C2CCCCC2)Cc2ccccc21 643587717 LQYZBJXDZXKSNJ-UHFFFAOYSA-N 489.704 5.881 0 40 JKAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)Cc2ccccc2CN(CC2CCCCC2)C3=O)c1 1565552111 KQADRVWUAOJSHK-UHFFFAOYSA-N 490.644 5.091 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 642288 FTIVWOBQYFNRCZ-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nc3ccccc3c2=O)c1 783646 VRQKQPQUMYFVQM-UHFFFAOYSA-N 486.380 5.432 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 866891 TUSCLPVPTKFANV-NVXWUHKLSA-N 460.843 6.195 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1 925533 QHLZWLZGJSANDX-UHFFFAOYSA-N 480.655 5.587 0 40 JKAB COc1cc(OC)cc(-c2nnc(SCC(=O)N3c4ccccc4CCc4ccccc43)o2)c1 929511 XDJQBMSCSLKUAP-UHFFFAOYSA-N 473.554 5.309 0 40 JKAB O=C(Cn1nnc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)n1)Nc1ccccc1Cl 1080536 PSIIKPSGAJGBKQ-UHFFFAOYSA-N 487.869 5.230 0 40 JKAB COc1ccc(C(=O)N(Cc2ccc(C)cc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1OC 1366482 XTKBOGNFPPKQNF-UHFFFAOYSA-N 470.569 5.313 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 1371316 IWUCSBMKSOLJEF-UHFFFAOYSA-N 463.940 6.172 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](c5cc(C(F)(F)F)n(C(C)=O)n5)[C@@]4(C)CC[C@@H]32)C1 1730465 BXVQIEJJUANJMC-CXEBFRACSA-N 492.582 6.540 0 40 JKAB in-vitro CC(C)c1ccc(N2C(=O)C(Sc3ccccc3)=C(N3CCc4ccccc4C3)C2=O)cc1 1786135 IMTNVXJGADULQY-UHFFFAOYSA-N 454.595 5.745 0 40 JKAB Cc1ccc2c(c1)[C@@](C)(c1ccccc1)CC(C)(C)N2C(=O)CSc1nc2ccccc2s1 1822166 ZWJGIJKDROILGG-MUUNZHRXSA-N 472.679 7.218 0 40 JKAB O=C(Nc1cccc(NC(=O)c2cccc3c(Br)cccc23)c1)c1ccccc1Cl 2082454 OOJRCBCUPORIQW-UHFFFAOYSA-N 479.761 6.760 0 40 JKAB Nc1c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc2n1Cc1ccc(Cl)cc1 2245894 GCTWWCWZFFQMDS-UHFFFAOYSA-N 476.367 5.452 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccc(Br)cc1 2340474 WJQGDDSOHAATPD-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 2410405 FPTFFBKUUXFHNH-FQEVSTJZSA-N 481.961 5.399 0 40 JKAB CC(C)(C)c1cc(NC(=O)CCSc2nnc3ccc4ccccc4n23)cc(C(C)(C)C)c1 2889228 GPEVLHQQDGXDBZ-UHFFFAOYSA-N 460.647 6.598 0 40 JKAB O=C(Nc1ccc(CSc2ccc(Br)cc2)cc1)c1cccc(C(F)(F)F)c1 3116595 FUDIUOXCDXCLTD-UHFFFAOYSA-N 466.322 7.013 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)Nc1cccc(Cl)c1 3227401 HKBWDFVORMFBTM-GOSISDBHSA-N 463.390 5.162 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)cc1C 3287688 ULMPCTPDXLPYCO-UHFFFAOYSA-N 478.017 6.400 0 40 JKAB Cc1cc(Nc2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)n(-c2ccccc2)n1 3289876 XTQSKWSTSLNRQB-UHFFFAOYSA-N 479.563 5.333 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1 3301777 IBIYMQSBCIAMGX-UHFFFAOYSA-N 485.653 6.794 0 40 JKAB Cc1ccc(C)c(NC(=S)NCc2cccc(CNC(=S)Nc3cc(C)ccc3C)c2)c1 3312128 FHKOXFRWPKHSAM-UHFFFAOYSA-N 462.688 5.893 0 40 JKAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 3411157 KYIXAICQOCAXBH-UHFFFAOYSA-N 479.480 6.501 0 40 JKAB CCN(CC)C(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(OC)c(Br)c1 3413676 VBSWJRRYLKDZGP-OAQYLSRUSA-N 488.451 5.036 0 40 JKAB O=C(CCSc1ccc(Cl)cc1)Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 3422050 OCFHJLNNSPASJD-UHFFFAOYSA-N 486.980 6.415 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc(Br)cc2)cc1 3655294 WORBYKKHDDEJIG-UHFFFAOYSA-N 464.315 5.752 0 40 JKAB Cc1ccc(S(=O)(=O)N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)C2CCCCC2)cc1 6245611 MHKMCQOOPGDLSK-QHCPKHFHSA-N 476.642 5.487 0 40 JKAB O=C(CSc1ccccn1)Nc1ccc2nc(SCc3ccccc3Cl)sc2c1 8436934 VUXUZGHDDMCBTO-UHFFFAOYSA-N 458.033 6.368 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc4ccccc4c3)cc12 8439919 RSEBOMWUPOWCEA-UHFFFAOYSA-N 499.544 6.491 0 40 JKAB Cc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)sc2n1 8450705 ZNMYXRTVTVHAKI-HXUWFJFHSA-N 460.990 6.140 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccc(OC)cc3)CC2=O)cc1 8606604 NWFLMCBSZQJVSC-JOCHJYFZSA-N 499.611 5.823 0 40 JKAB C[C@H]1CCc2c(sc3nc([C@H](C)Sc4nc5sc6c(c5c(=O)[nH]4)CCCC6)[nH]c(=O)c23)C1 8640450 WVCMREANQRFKNP-QWRGUYRKSA-N 484.672 5.140 0 40 JKAB C[C@H](Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(S(=O)(=O)c2cccc3ccccc23)n1 8762978 SUEXHLXKGMPFDW-IBGZPJMESA-N 472.541 6.219 0 40 JKAB COCCCn1c(C)c(C)c(S(=O)(=O)c2cccc(Cl)c2)c1NC(=O)c1ccccc1F 8836352 GKXKICKRGBFXET-UHFFFAOYSA-N 478.973 5.019 0 40 JKAB CCCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)nnc1-c1ccncc1 8861612 KGEIFRJLLPWYKU-JOCHJYFZSA-N 486.601 5.122 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Oc1ccc(C2CCCCC2)cc1)C12CC3CC(CC(C3)C1)C2 8869563 PZIAQZGKIQRKGK-UHFFFAOYSA-N 497.601 8.700 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCCOc3ccc(C)cc3)CC2=O)c1 8915790 YHRNDOXCWLLUBJ-OAQYLSRUSA-N 485.584 5.352 0 40 JKAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCCCc1nc(-c2cccnc2)no1 9114638 JAEXXOGQQOMCGQ-UHFFFAOYSA-N 450.498 5.445 0 40 JKAB CCOc1cc(C(=O)Nc2ncc(Cc3cccc(C)c3)s2)ccc1OCC(=O)N1CCCCC1 9244941 DKCOGTPTSMGNPM-UHFFFAOYSA-N 493.629 5.085 0 40 JKAB C[C@@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)Nc1nc(-c2ccccc2)cs1 9254433 HDTYMFFATSDLGU-SECBINFHSA-N 456.738 5.349 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cc4ccc(O)cc4o/c3=N\c3ccccc3)n2)cc1 9425531 APRNZCSNQGVCKX-RFBIWTDZSA-N 453.523 6.055 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@]3(c3ccccc3)C2=O)cc1 9427332 PAOUSIQTYVKBIL-VWYPKUQYSA-N 476.532 5.068 0 40 JKAB CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 9447845 LCCMMJLGFRBOOO-JOCHJYFZSA-N 491.927 5.724 0 40 JKAB COc1ccccc1NC(=O)c1sc2nc(-c3ccc(Cl)cc3)c3c(c2c1N)CCCC3 9462848 LJZLVCBPLSZALK-UHFFFAOYSA-N 463.990 6.339 0 40 JKAB COc1ccc(OCCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)cc2)cc1 9553660 YXOBWQBLPUBRST-KRWDZBQOSA-N 476.598 5.633 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c(c(=O)n2-c2cccc(C(F)(F)F)c2)SCC3)c1C 9602820 MDYNEUQMIWMWHP-UHFFFAOYSA-N 491.560 5.247 0 40 JKAB COc1ccc2oc(=O)c(C(=O)Nc3nc(-c4ccc(Oc5ccccc5)cc4)c(C)s3)cc2c1 9659800 IFIXBBKNHVNDOR-UHFFFAOYSA-N 484.533 6.278 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)CSc3nnc(C4CC4)o3)n(-c3ccccc3)n2)cc1C 9765359 HVVUWKRZHBVXOY-UHFFFAOYSA-N 459.575 5.456 0 40 JKAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)NCc1ccccc1Cl 9987821 NRTLFTUDNJTNTP-UHFFFAOYSA-N 482.968 5.047 0 40 JKAB CCCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1 10058834 ONNAZNSTPAYRCE-AREMUKBSSA-N 478.386 5.409 0 40 JKAB CN(C)CCCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2c(F)cccc2s1 10068009 UCWFKMCLVUTDNK-UHFFFAOYSA-N 490.629 6.311 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1 10276202 WYYQSFZYVIZXJG-HHHXNRCGSA-N 471.601 5.099 0 40 JKAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)c1 10324853 AWQQVWFQPJOTKN-OAQYLSRUSA-N 482.671 5.697 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)c1 12274489 XATUORBYRZVYRU-UHFFFAOYSA-N 457.921 5.906 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OCc1ccccc1Cl 12285388 GXNVWXSSVHDVGJ-MTJSOVHGSA-N 468.336 6.316 0 40 JKAB COc1ccc(-c2oc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2-c2ccc(OC)cc2)cc1 12370964 OJQHYOMJKWLGGO-UHFFFAOYSA-N 456.325 6.148 0 40 JKAB CC(C)(C)c1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(c3ccccc3)N(C3CCCC3)C2=O)cc1 12401042 UBKARQQGZBWVPX-VWLOTQADSA-N 471.523 5.204 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2OC)C(=O)c2ccco2)cc1 12478616 FCUZGXPMMDSHOI-SANMLTNESA-N 476.573 5.129 0 40 JKAB COc1ccc(CN(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1 12492260 LQKLYBGGAXEALC-HXUWFJFHSA-N 468.541 5.146 0 40 JKAB COc1cc(-c2nnc(SCc3noc(C(C)(C)C)n3)n2-c2ccccc2F)cc(OC)c1OC 12522371 JNPVNWNYCNDLJH-UHFFFAOYSA-N 499.568 5.072 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2C[C@H](C)O[C@H](C)C2)sc2c1CCCC2 12559093 CFDBVIKOKVOMRN-IYBDPMFKSA-N 466.607 5.104 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 12564887 YBZCONMIJQAADG-UHFFFAOYSA-N 469.654 7.721 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)Nc1ccc(N2CCCCC2)cc1 12654498 SYGOLAUPJRIJFW-UHFFFAOYSA-N 478.976 5.705 0 40 JKAB CC(C)n1c(SCC(=O)N(C)Cc2cccc(Cl)c2)nc2cc(Cl)ccc2c1=O 12762369 PPTHWODGMIHFNJ-UHFFFAOYSA-N 450.391 5.035 0 40 JKAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1nnc(-c2cccs2)o1 12983497 TWSYOFWVDKBOCH-OCCSQVGLSA-N 474.995 5.194 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2Cn2nc(-c3cc(Cl)ccc3OC)[nH]c2=S)c1 12990365 DYXNEYWFIOEVGN-SFHVURJKSA-N 460.987 5.081 0 40 JKAB COc1cccc([C@H](CNc2nc(C)nc3scc(-c4ccc(OC)c(OC)c4)c23)N(C)C)c1 13039145 AIQWEORHIWFQFJ-NRFANRHFSA-N 478.618 5.407 0 40 JKAB O=C(COc1cc2ccccc2cc1C(=O)NCc1ccccc1)Nc1ccc(F)c(F)c1F 13134838 XUURRTKQRMGSME-UHFFFAOYSA-N 464.443 5.205 0 40 JKAB COc1cc(C(=O)NCC(=O)Nc2c(C)cccc2C)cc(Br)c1OCc1ccccc1 13137240 NHYJTPFYMSXEAI-UHFFFAOYSA-N 497.389 5.022 0 40 JKAB COc1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)nc2ccc(F)cc12 13400480 LJWNLANCXRZSNO-UHFFFAOYSA-N 498.377 5.938 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2C)c1 13498002 VHUBCCWZZOTKAU-SANMLTNESA-N 462.615 5.441 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500366 UZMPMCUERQJCOG-SANMLTNESA-N 485.636 5.123 0 40 JKAB CCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1 13502610 MZMOUWXKZNXPNL-UHFFFAOYSA-N 490.629 5.356 0 40 JKAB COCc1nn2c3c(cnc2c1-c1ccc(Br)cc1)C(=O)C[C@H](c1ccccc1OC)C3 13638414 CHAMTXOQZVQUDL-MRXNPFEDSA-N 492.373 5.227 0 40 JKAB CC(C)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13677670 BYFIWQVTHQFTEK-UHFFFAOYSA-N 469.434 5.297 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(C(C)C)cc1 13758728 LLNISTNLQOYIAY-HSZRJFAPSA-N 453.966 5.930 0 40 JKAB CCOc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 13936126 HURTXJPFMXLKOM-UHFFFAOYSA-N 461.996 5.348 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1Cl 14067947 OFJWRRNFRUUSJH-UHFFFAOYSA-N 455.996 5.473 0 40 JKAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 14122881 FNFOXWAUYDHOKM-HHHXNRCGSA-N 495.453 6.043 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Br)c(Cl)c2)cc1 14154324 RPZPFGNUJORCDX-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB CCOc1cc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc(OCC)c1OCC 14272087 XFCBKYZNILMYPG-UHFFFAOYSA-N 459.546 5.987 0 40 JKAB Cc1n[nH]c(C)c1NC(=O)c1cccc(NC(=O)/C=C/c2ccccc2OC(=O)c2ccccc2)c1 14404637 NPQRXHUREVRTLX-FOCLMDBBSA-N 480.524 5.150 0 40 JKAB Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(-c3cccnc3)cc(C(F)(F)F)c12 15085341 KAEQOLJHXWJEJJ-UHFFFAOYSA-N 457.670 6.770 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Sc3nnnn3-c3ccccc3)c(Cl)c2)cc1Cl 15303994 CJNWUKHXEBNOQN-UHFFFAOYSA-N 456.358 5.681 0 40 JKAB Cc1cccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Sc2ccccc2)c1 15860685 AILHNGVTZCSKCH-UHFFFAOYSA-N 461.587 6.620 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)CN3CCCCCC3)sc3c2CC[C@H](C(C)(C)C)C3)c(C)c1 15946068 IDTBLFRXYSGLMZ-NRFANRHFSA-N 495.733 6.583 0 40 JKAB CC(C)(C)C1=NC(=[N+]2CCCC2)S/C1=C\C=C\c1sc(N2CCCC2)nc1C(C)(C)C 16322966 FQBXQTJRIGDLBT-UHFFFAOYSA-N 457.733 6.334 0 40 JKAB O=C(OCc1ccc(Br)cc1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 16492642 YZMQJAOZUBQLBO-UHFFFAOYSA-N 497.186 6.784 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1OCC 16751039 QKEZGXPOPJZJJR-KBMIEXCESA-N 477.557 5.095 0 40 JKAB O=C(CCCSc1nc2c(c(C(F)(F)F)n1)CCCC2)Nc1nc2ccccc2s1 16778558 PXNXCNIRZSEQGK-UHFFFAOYSA-N 452.527 5.495 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2cccc(C)c2)cc1 16788991 COIVOXOBJGQDIB-UHFFFAOYSA-N 462.550 5.511 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4cc(C)ccc4C)cc3c2)cc1C 20447997 QSPURONNUUWBSF-UHFFFAOYSA-N 494.638 5.913 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(NC(=O)c2ccccc2)c(Br)c1 20530420 KTQIAMBXUFLDHE-DTQAZKPQSA-N 487.353 6.613 0 40 JKAB CC(C)OC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 20549792 OXQHVLUDSDMXSL-FCHUYYIVSA-N 497.657 6.858 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cc(I)ccc1Cl 21595501 RWVGOMADLXQDPT-UHFFFAOYSA-N 480.689 5.351 0 40 JKAB Cc1cccc(-c2nc(CSc3nc4c(oc5ccccc54)c(=O)n3C[C@H]3CCCO3)c(C)o2)c1 21657961 ZRAOWOFQMISFIM-LJQANCHMSA-N 487.581 5.886 0 40 JKAB CCCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nnc1-c1ccncc1 22187051 ISCVPJQDSNWNDE-UHFFFAOYSA-N 453.593 5.183 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430873 OTGVGOVOTCSTKW-DEOSSOPVSA-N 471.022 5.420 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 22526517 VWBIDMNCJJHOHR-OAQYLSRUSA-N 462.930 5.076 0 40 JKAB CCc1cccc(C)c1NC(=O)Cn1nc(-c2cccs2)c2sc(N3CCCCC3)nc2c1=O 23108944 HQLHHKUJFHVFIQ-UHFFFAOYSA-N 493.658 5.081 0 40 JKAB CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CC[C@@H](Cc3ccccc3)C[C@@H]12 25184419 BXOSRZUUOMOPFB-BIAAKGSFSA-N 470.016 6.133 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3ccc(Cl)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209295 MKECTNMNGUWZIO-UHFFFAOYSA-N 499.057 6.721 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1C 30853953 OXEDUSSMBGASOA-INIZCTEOSA-N 493.412 5.817 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1ccc2c(c1)OCO2 32126513 KFQMYRGEKWLNKI-UHFFFAOYSA-N 469.881 5.143 0 40 JKAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccnc1Sc1ccc(Cl)cc1 32999615 ZOJDLCHVYSQEFN-UHFFFAOYSA-N 461.921 5.265 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC 33862783 HXWUUHYBZGJAEK-GEYIUBJWSA-N 488.993 5.509 0 40 JKAB O=c1c2c(ncn1Cc1ccccc1Cl)c1cc(F)ccc1n2Cc1ccccc1Cl 35400532 GEIWYWAPLLMAGF-UHFFFAOYSA-N 452.316 5.894 0 40 JKAB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C\c1ccc(-c2c(Cl)cccc2Cl)o1 35648122 CLHHACNJLSUWJD-YVLHZVERSA-N 483.298 7.164 0 40 JKAB O=C(NCCSCc1c(F)cccc1Cl)C1CCN(Cc2ccc(Cl)cc2)CC1 39763233 XQTMPXLRPAYAPN-UHFFFAOYSA-N 455.426 5.394 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H](C(=O)c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 49649935 HJEHXQVXTICLLY-WSQBEXMKSA-N 482.605 5.462 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2)CC1 57316862 VCQXCLUTMOCJNG-UHFFFAOYSA-N 477.649 5.447 0 40 JKAB CC(=O)Nc1cccc(-n2c(SCc3ccc(OCc4cccnc4)cc3)nnc2C2CC2)c1 57996403 CFCVQCIBPFLEMP-UHFFFAOYSA-N 471.586 5.369 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)/C=C\c4ccccc4)cc3s2)c(C)c1 59459161 PZJAWRUQAGAZHI-XFXZXTDPSA-N 487.650 6.604 0 40 JKAB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3\NC(=O)NC3=O)c2-c2ccccc2)cc1 59565444 YRUWQDLXBFDMDD-ULJHMMPZSA-N 477.520 5.168 0 40 JKAB CCCn1cc(-c2nc(-c3ccc(OCc4ccccc4)cc3)no2)c(=O)c2cc(C)ccc21 64963705 GAXQMGWCLDQYAM-UHFFFAOYSA-N 451.526 6.016 0 40 JKAB Cc1cc(=O)c(C(=O)Nc2ccc(Oc3ccc(F)cc3)nc2)nn1-c1cccc(C(F)(F)F)c1 69616164 CBBHNYDMAMAJDA-UHFFFAOYSA-N 484.409 5.138 0 40 JKAB O=C(NCc1ccc(N2CCCCCC2)nc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 69636833 FSEDGDGCZDXAQV-UHFFFAOYSA-N 477.918 5.250 0 40 JKAB Cc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@@H](c3cccc4nccnc34)C2)cc1 72314593 BSIBTZIWXITZCV-RUZDIDTESA-N 451.599 5.207 0 40 JKAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(C)=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 97978576 ZKHVKSAMEUAGEN-OSBYRPBFSA-N 490.681 5.708 0 40 JKAB in-vitro O=C(/C=C/c1ccc(Cl)cc1)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 101001149 RZKRHNFDQBDOMN-RJVUUZSNSA-N 488.378 6.293 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc2c(c1)OCO2 102676409 SSDWZRQHJNXSIH-QFRRHWMSSA-N 473.550 5.553 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc(OCCO)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 102683501 PBLBQCFKJURPMY-NOZRDPDXSA-N 479.374 5.371 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 102760640 ZYRXTCLITDHOAN-HBMCJLEFSA-N 488.849 5.290 0 40 JKAB CC(C)c1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2 103083212 BLFYQYDLWCKSMT-MNDPQUGUSA-N 482.605 6.702 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2C=Cc3c(ccc4ccccc34)N12 103522426 GYQNRUGZXLYVIO-VIJSPRBVSA-N 470.528 5.113 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccc(Br)cc4)cc3)C2=O)cc1 106709189 QHDMJDYJBJOMCQ-UCQKPKSFSA-N 494.410 6.573 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C/C(=C\c3ccccc3)[C@@H]2OC(C)=O)C1 123388870 NNZUOOHTQOJCFO-NTMDOGSDSA-N 464.646 6.586 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222403035 MZFFXFXBHIQUQS-VWLOTQADSA-N 485.628 5.221 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCc1ccc(OCC)c(OCC)c1 223035267 MDALCAGJBIHIQX-JOCHJYFZSA-N 468.638 5.059 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223118004 OPHOPNXWBOJXDZ-BJKOFHAPSA-N 461.587 5.653 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1C(C)C 223274622 DCJBWQFJPVSQDP-OAQYLSRUSA-N 480.630 5.200 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1C(C)C 223300585 YFUUCCPEHXVFKV-IBGZPJMESA-N 466.603 5.419 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C)cc1 223346609 YAUUPODOVIVVDC-IRPSRAIASA-N 470.657 5.791 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccc(OC)cc3)o2)cc1 223446460 AHHLEFSFWWZLBI-FTJBHMTQSA-N 499.592 5.310 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 223676754 RDIYXGBWALZRDA-JOCHJYFZSA-N 461.071 5.338 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223787867 FYOQAHBZLRRWAO-SVBPBHIXSA-N 483.641 5.519 0 40 JKAB Cc1ccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(=O)(=O)c2ccccc2)cc1 223911626 OFZJKPLNMKUUIA-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223936982 QROMCUYGOWDZHX-SFHVURJKSA-N 493.500 6.011 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 223984508 OBHILWTWIHVMSO-RPBOFIJWSA-N 471.561 5.147 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)ccc1NC(=O)C(C)C 224112326 YBPIMYNKVIGDDD-SXOMAYOGSA-N 495.652 5.952 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 224155424 IJSYXRZLCYOITN-JOCHJYFZSA-N 477.432 5.547 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 224212651 CBWYSLQJWOFFEY-RPWUZVMVSA-N 454.555 5.056 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1c(F)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224225277 BYJRLQCIMACLTC-SANMLTNESA-N 495.038 5.885 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 224268411 ATGFGZVYXSDBAA-IBGZPJMESA-N 452.982 5.062 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1cc(C)cc(C)c1 224321490 FZLWNOIWQAXFTP-CLJLJLNGSA-N 482.609 5.453 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 224352098 GBGATWINDPZZMS-QGZVFWFLSA-N 467.462 5.416 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)ccc1Cl 224443426 HKOVAUWKUITZHQ-RPWUZVMVSA-N 462.981 6.150 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 224452319 DQUYCFXELBEYGL-RPWUZVMVSA-N 473.529 5.444 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 224582823 ZHEGHADUTCCVDL-DNQXCXABSA-N 496.419 6.834 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224652671 NPRCIPKWPVPALK-SANMLTNESA-N 450.667 5.805 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(Cl)c1 224732662 WMPDTIWMFXCDJD-MRXNPFEDSA-N 477.830 5.121 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224868084 DCEYMLUOEQULJN-SSEXGKCCSA-N 482.668 5.853 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 224871736 GBFOLQVGPKFOGC-JOCHJYFZSA-N 499.479 5.945 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 225249242 MVEYHMAEYMGXBO-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)c(C)c1 225306415 JNILQYKFNKIKKJ-LJAQVGFWSA-N 486.656 5.547 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225306942 GZXFLBUPXKKOJP-HXUWFJFHSA-N 490.258 6.176 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 225344394 GTDNJLORTMLDLI-FUHWJXTLSA-N 465.421 5.321 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2)o1)Nc1ccccc1 225535801 XDRKLLGJPOBEHI-CLJLJLNGSA-N 486.572 5.482 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)c1 225657044 XTMAFSVWOXNEON-KAYWLYCHSA-N 487.673 5.698 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1 225683747 AEMUIPHCZBZSCB-CLJLJLNGSA-N 473.646 5.308 0 40 JKAB CN(c1ccc2sc(C(=O)Nc3ccccc3Oc3ccccc3)cc2c1)S(C)(=O)=O 225852368 VUNSVFHEJAUEEM-UHFFFAOYSA-N 452.557 5.342 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225982317 BBHDNNSRURRWPM-QFIPXVFZSA-N 492.737 5.644 0 40 JKAB CCc1ccc([C@H]2CN(Cc3ccc(-c4ccccc4)cc3)[C@@H]3CCN(C(=O)COC)C[C@H]23)cc1 257203253 APFWGZDFFPIHAQ-IDZRBWSNSA-N 468.641 5.379 0 40 JKAB Cc1cc(Oc2ccc(F)cc2)nc([C@@H]2CCCCN2C(=O)c2cccc(Cn3ccnc3)c2)n1 257257839 KRHOEWFRXLJFMB-DEOSSOPVSA-N 471.536 5.329 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)CCc2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)cc2)O3)cc1 257305610 SQTJZPIQRWNKEU-GDLZYMKVSA-N 492.015 5.631 0 40 JKAB O=C(O)c1sc([C@@H]2CCCN2S(=O)(=O)CCCc2ccccc2)nc1CCCc1ccccc1 257339899 ZDPMJGGBCCPVDI-QHCPKHFHSA-N 498.670 5.116 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2[C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1 408558555 UWDYMMIRMOGIOE-HHHXNRCGSA-N 459.998 7.159 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)c(C)c1 408623752 PQWGVTAIMBJDDI-UHFFFAOYSA-N 499.032 5.030 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 408667336 QHNKSMSKLQCVOP-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 408680009 XPEKXINWLPGSGQ-UHFFFAOYSA-N 460.814 6.239 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)C(=O)[C@H]2C1 408681035 IWXIYIYBEYLNCT-DQEYMECFSA-N 452.510 5.577 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccccc2Cl)cc1-c1ccc(-c2ccccc2)cc1 408727347 VZNZTRDEYUUNAE-UHFFFAOYSA-N 463.968 7.420 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 408864899 AXOSOPFJUTZVRK-LJQANCHMSA-N 485.831 5.018 0 40 JKAB O=C1N/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1Cc1ccc(Br)cc1 408928935 LRHMNOJGWUBZQA-WOJGMQOQSA-N 495.358 5.163 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1cccc(F)c1 409022206 JERUTOGSTPXYBT-YBFXNURJSA-N 494.382 6.011 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409070438 XNWZRXAZKBXEIY-RVZJCZPVSA-N 489.977 5.224 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409077704 GNNAUTFJAOSWJY-BKUYFWCQSA-N 489.012 5.847 0 40 JKAB CCc1ccccc1NCc1cc(Br)cc(Br)c1OCc1ccc(C)cc1 409110190 UAJQJIOEHLHZRG-UHFFFAOYSA-N 489.251 7.274 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 409190709 VMWUSSAOYZQVDB-MHWRWJLKSA-N 485.730 5.584 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1Cl 409229761 URXDHFJBEBFHOD-UDWIEESQSA-N 469.324 5.678 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc(C)cc3Br)o2)C1=O 409238172 CPJUVXPMPKCQIR-YXHQGMJNSA-N 464.337 5.005 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(C)cc(C)c2)cc1 409317853 SGWWLXXOHCKHOJ-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O)N1CCc2ccccc2C1 409363900 UVHWHBLVMJMVCH-LPYMAVHISA-N 478.957 5.221 0 40 JKAB CC[C@H](C(=O)N1CCCCN(CC)C(=O)c2ccccc2OC[C@H]1Cc1ccccc1)c1ccccc1 643561279 ZMLJRTJNIWOGMK-IZLXSDGUSA-N 498.667 5.955 0 40 JKAB Fc1cc(C(F)(F)F)cc(F)c1Oc1cccc(I)c1Br 1504250445 NLSZSDYKZIGEJJ-UHFFFAOYSA-N 478.980 6.143 0 40 JKAB Cc1ccc(CN(C[C@@H]2CCCO2)C2=NCCCCCCOc3ccccc3Oc3ncccc32)o1 1615137670 JFMGGZDGBWUBKW-QHCPKHFHSA-N 489.616 6.156 0 40 JKAB O=C(O)c1ccc2c(c1)CN(CC1CCCC1)CCCCCCCN2C(=O)COc1ccccc1 2037949691 PUJWSAZSFADEBD-UHFFFAOYSA-N 478.633 5.753 0 40 JKAB CCOC(=O)c1ccc(-c2ccc([C@H]3Nc4ccccc4C(=O)N3c3ccccc3OC)o2)cc1 643454 WAEIDUMCAICEIV-SANMLTNESA-N 468.509 5.903 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCC(=O)NC(C)(C)C 679372 CLKUGVZBACGNLY-UHFFFAOYSA-N 469.807 5.407 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccc(OC)cc2)cc1 862186 QJPOQUAQVBXJFN-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB CC1CCN(C(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Cl)cc2)C[C@@H]3C(F)(F)F)CC1 867027 OKRIZURCFNZJGI-LSDHHAIUSA-N 461.315 5.722 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 875375 WCTQPZGICYQWCP-UHFFFAOYSA-N 459.590 5.361 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(O)c2)n2nc(-c3ccc(Cl)cc3)nc2N1 940782 MMGWPARJOIOQPP-QFIPXVFZSA-N 457.921 5.232 0 40 JKAB O=C(CCC(=O)OCc1ccc(Cl)c(Cl)c1)Nc1ccc(Br)c2cccnc12 992851 VSFQRDBIHNDFCH-UHFFFAOYSA-N 482.161 5.766 0 40 JKAB O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)Nc1ccccc1Oc1ccccc1 1329151 BSLHHRANVPNKDV-UHFFFAOYSA-N 452.539 6.148 0 40 JKAB COc1ccc(-c2cc3nc(-c4ccccc4)cc(NCCc4ccc(F)cc4)n3n2)cc1OC 1341432 DNNWUIXFYWVOPB-UHFFFAOYSA-N 468.532 5.874 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(C)cc2)cc1 1365169 GZIYJYROJMOCDJ-RUZDIDTESA-N 491.657 5.914 0 40 JKAB CC1(C)CC(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c(=O)n(-c3ccccc3)c2C1 1423508 VXVKWVFCTHCBHK-UHFFFAOYSA-N 455.341 5.552 0 40 JKAB COC(=O)c1ccc([C@H](C)Sc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)o1 1425438 NBYTVLOKBWOYEP-AWEZNQCLSA-N 466.584 5.559 0 40 JKAB Cc1ccc(-c2c(O)c(Br)c(-c3ccc(C)cc3C)c(O)c2Br)c(C)c1 1610401 CMAWHUCUODUXKV-UHFFFAOYSA-N 476.208 7.190 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4cccc5ccccc45)n(C4CCCCC4)c(=O)c23)CO1 1761487 BCYZVLNVTADDQI-UHFFFAOYSA-N 490.694 7.260 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccc(C)cc4)ccc3c2=O)cc1 1769132 GWQJYIVUIPWYAG-UHFFFAOYSA-N 456.416 6.500 0 40 JKAB biogenic c1ccc(CSc2ncnc3sc4c(c23)C[C@@H](c2ccccc2)S[C@H]4c2ccccc2)cc1 1825457 XVCJMPGBXGCRBV-ZCYQVOJMSA-N 482.699 8.104 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4cc(C)ccc4C(C)C)c3)nc2c1 1858414 IFULGWUMTQTGEA-LJQANCHMSA-N 491.031 8.111 0 40 JKAB O=C1[C@@H](Oc2ccccc2)[C@]2(c3ccc(Cl)cc3)C[C@@H](c3ccccc3)Sc3ccccc3N12 2057602 KPDZTXCMPSRVNH-YIKNKFAXSA-N 484.020 7.267 0 40 JKAB COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(-c4ccccc4)cc3)c(C)c2oc1=O 2213393 ZXLNIHZDXFQFEK-UHFFFAOYSA-N 456.494 5.054 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@H]1c1ccccc1Cl 2247724 LGPMUBZIWUPADV-GOTSBHOMSA-N 476.964 6.352 0 40 JKAB O=C(/C=C/c1ccccc1Cl)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 2256054 UKJBYPYSNPULAV-FOCLMDBBSA-N 451.917 5.764 0 40 JKAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 2267011 ZZDLYHAJRSUTBZ-OAQYLSRUSA-N 471.937 5.568 0 40 JKAB Cc1ccc2c(c1)[C@](C)(c1ccc(Cl)cc1)CC(C)(C)N2C(=O)COc1ccc2ccccc2c1 2269654 IUROFEWXPXHOIX-HKBQPEDESA-N 484.039 7.702 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCc1ccc(F)cc1 2393530 CBZLIJUYONTPBG-UHFFFAOYSA-N 460.501 6.210 0 40 JKAB biogenic CC(C)c1ccc([C@@H]2C(c3nc4ccccc4s3)=C(N)Oc3c2c(=O)oc2ccccc32)cc1 2393862 IALZIHDMYHAGNR-QFIPXVFZSA-N 466.562 6.378 0 40 JKAB biogenic COC(=O)c1ccc(Oc2coc3cc(OCc4ccc(Br)cc4)ccc3c2=O)cc1 2416603 MGLGHUQDQRECSW-UHFFFAOYSA-N 481.298 5.713 0 40 JKAB biogenic COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=S)NCc1ccccc1)CC2 2718309 PBCGCSXHZUHDIL-RUZDIDTESA-N 476.642 5.374 0 40 JKAB COC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCCCCC2 2755447 NUJFFMSJEGTTIG-UHFFFAOYSA-N 458.967 6.063 0 40 JKAB O=c1cc(CSc2nc(NCc3ccc(Cl)cc3)c3ccccc3n2)nc2ccc(Cl)cn12 2933056 HZZFSHZSJKYDSK-UHFFFAOYSA-N 494.407 5.849 0 40 JKAB CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(F)c(C(=O)Nc2cccc(Cl)c2C)c1 3022731 UVCKFAJYPNFPPJ-UHFFFAOYSA-N 460.958 5.563 0 40 JKAB Cc1c(Sc2ccc(Cl)cc2)c2ccccn2c1C(=O)c1ccc(Br)cc1 3168760 SYOIBIZCCMSCRE-UHFFFAOYSA-N 456.792 7.046 0 40 JKAB Oc1ccc(-c2c(-c3ccc4ccccc4n3)cnn2-c2c(F)c(F)c(F)c(F)c2F)c(O)c1 3184210 JZPFFMKYWWFXMY-UHFFFAOYSA-N 469.369 5.861 0 40 JKAB CCc1nc2ccccc2c(C(=O)O[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)c1C 3276357 JWLVAPGTAAUDBR-HHHXNRCGSA-N 452.554 6.259 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nnc1-c1ccncc1 3347675 YVTMBPHEIWBCCB-KRWDZBQOSA-N 476.005 5.361 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)Nc2c(Cl)ccc(C)c2Cl)n1Cc1ccccc1)N(C)C 3551360 BPVSWHMDMSRQAQ-SFHVURJKSA-N 492.476 5.685 0 40 JKAB Cc1ccc([C@@H](C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 3615631 QQNBVEBYKRMXIV-BVQNFMSVSA-N 470.569 5.699 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cc(C)c(C)cc3C)cc12 3635687 JHAYUUNLMHAXOX-UHFFFAOYSA-N 497.613 5.755 0 40 JKAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=S)Nc2ccc(F)cc2)cc1 6239748 BWBZQWJDWUIRCH-UHFFFAOYSA-N 477.561 5.084 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NC45CC6CC(CC(C6)C4)C5)c3N2)cc1 7059439 ZMFMOZDOVZHYCT-HBSJIOPBSA-N 474.527 5.251 0 40 JKAB C[C@@H](NC(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)c1ccccc1 8387543 SSJBPYBBMIVHEH-UXIGCNINSA-N 499.356 5.858 0 40 JKAB Cc1sc(C)c(-c2c(C)sc(C)c2I)c1I 8431234 SKMBNYLHMCXHLF-UHFFFAOYSA-N 474.170 5.919 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)c(Cl)c3N2)cc1 8444667 JVAMHQLNJPHCHN-ROUUACIJSA-N 478.902 5.178 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)c1cccc(Cl)c1 8718872 RFECFNSKNMCTLC-MGPUTAFESA-N 491.444 5.400 0 40 JKAB CCCCCOc1ccccc1/C=c1\sc2nc(-c3ccccc3)c(-c3ccccc3)n2c1=O 8741079 KWASPPGCTUMTTJ-QQTULTPQSA-N 466.606 6.207 0 40 JKAB O=C1N(c2ccccc2)C(=O)C2(Cc3ccc(Cl)cc3N3CCCC[C@@H]32)C(=O)N1c1ccccc1 8773689 GJWKJOLYLRDZJL-XMMPIXPASA-N 485.971 5.441 0 40 JKAB COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2cccc(Cl)c2)CCCC3)cc1 8781331 NWMMDDHITOZRNP-UHFFFAOYSA-N 454.979 5.722 0 40 JKAB COc1ccc(CN2CC(=O)N3C[C@@H](c4ccc(Cl)cc4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8789204 IZMQJJRIASKJBL-IADCTJSHSA-N 499.998 5.062 0 40 JKAB biogenic CCOc1ccccc1Oc1coc2cc(OCC(=O)Nc3ccccc3Cl)ccc2c1=O 8800399 VNTJZPKXLREAEX-UHFFFAOYSA-N 465.889 5.655 0 40 JKAB Cc1nc(SCC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)[nH]c1-c1ccccc1 8813302 WAKFOJLLFMYTRM-UHFFFAOYSA-N 471.608 5.399 0 40 JKAB COc1cccc(C(=O)Nc2c(-c3cc(=O)oc4cc5c(cc34)CCC5)oc3ccccc23)c1 8879331 SWGPAIWTYJVBPS-UHFFFAOYSA-N 451.478 5.956 0 40 JKAB biogenic CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccccc4Cl)o2)N3)C1 8919644 IAJALGRFFMPPEY-PEBXRYMYSA-N 455.023 7.632 0 40 JKAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(Cl)c4)o2)N3)C1 8921157 RJKGVNIYJKBYTE-LJQANCHMSA-N 457.939 5.605 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(C)c4OC)cc3O)nc2c1 9064886 SQSTXDWJXRRDLZ-UHFFFAOYSA-N 461.543 5.207 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2ccc(C)cc2C)CC1=O 9191653 YGNZLXKLWGQVTB-DEOSSOPVSA-N 497.639 6.432 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 9307782 XZDIKTNWDGCUKN-UHFFFAOYSA-N 467.554 5.125 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2-c2ccccc2)cc1 9309010 JHKXMUIOALUMPA-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nnc2-c2cccc(C)c2)cc1 9309017 BIKRLYBIQUSKNV-UHFFFAOYSA-N 473.602 5.048 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)c1 9365494 NQUYZJZXZKDOKC-UHFFFAOYSA-N 474.611 5.805 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccc(Cl)cc2)s1)Nc1ccccc1C(F)(F)F 9365598 VMNONVYUPMFYOM-UHFFFAOYSA-N 472.901 5.193 0 40 JKAB CCc1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCCO3)c(O)cc1OCc1ccccc1 9410282 YDGYTBVEWPUWHD-UHFFFAOYSA-N 456.542 6.060 0 40 JKAB CC(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)cc1 9425619 JPRBMGRIRWYWBM-SANMLTNESA-N 468.380 6.124 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3ccccc3)sc2c1 9451976 FRYPISHZUQAGAQ-QHCPKHFHSA-N 468.534 5.860 0 40 JKAB CC(C)c1nc2sc3c(SCC(=O)NCCc4ccccc4)ncnc3c2c2c1CCC2 9461468 YXAVKYQSFZRCDQ-UHFFFAOYSA-N 462.644 5.303 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N1CCC[C@@H]2CCCC[C@@H]21 9550136 WLDPPKDIZNSGHV-LPHOPBHVSA-N 461.031 5.119 0 40 JKAB Cc1c(NC(=O)CSc2nc3ccccc3n2C2CCCCC2)c(=O)n(-c2ccccc2)n1C 9595517 MWKAZGYCDVIRHV-UHFFFAOYSA-N 475.618 5.070 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1 9637340 USKMBFGJJQITMZ-UHFFFAOYSA-N 499.423 5.943 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2cccs2)N(c2ccc(Br)cc2)C3=O)cc1 9679072 QLGWKTGBUAMRPV-OAQYLSRUSA-N 466.360 5.659 0 40 JKAB COc1ccc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1 9679161 SEQBXTLVTDIBQJ-XMMPIXPASA-N 474.358 5.906 0 40 JKAB COc1cccc(N(C(=O)CCCN2C(=O)c3ccccc3C2=O)c2nc3ccccc3s2)c1 9883740 KYZKCOPLVXWMQP-UHFFFAOYSA-N 471.538 5.046 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1SCc1ccc(C(=O)Nc2ccccc2)cc1 9884642 PGJLSPRIGVHZLC-UHFFFAOYSA-N 464.978 5.592 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Cl)c4Cl)ccc3o2)cc1Cl 9892165 LUHIYVCGTPXTOO-UHFFFAOYSA-N 490.799 6.890 0 40 JKAB COC(=O)c1cc(NCc2ccccc2OCc2ccccc2Cl)ccc1N1CCOCC1 9933546 CPRNUNJCVYFYKT-UHFFFAOYSA-N 466.965 5.154 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2)cc1 10111897 KBDGMLIVUNTZQH-FQEVSTJZSA-N 480.630 5.065 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N[C@@H](C)CCc2ccccc2)cc1Cl 10119265 ITDKVSUEGPWWTG-SFHVURJKSA-N 460.961 5.589 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128702 BNEXEKHODNCOJF-HXUWFJFHSA-N 483.804 5.175 0 40 JKAB O=S(=O)(c1cc(Cl)cc(Cl)c1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 10626145 SSYYUURDOGXLRF-UHFFFAOYSA-N 458.754 5.050 0 40 JKAB CC(C)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 10691861 KUCSAPVEPCCXBI-UHFFFAOYSA-N 469.434 5.297 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccc1 11141421 ZLTHMCIFPDKDIH-UHFFFAOYSA-N 471.626 5.495 0 40 JKAB CC(C)c1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)C2c3ccccc3Oc3ccccc32)n1 12007921 NXEQBDTWPBCEJU-UHFFFAOYSA-N 493.523 5.215 0 40 JKAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccn23)cc1 12342058 CHJNUJDUPNBWAV-UHFFFAOYSA-N 453.420 5.032 0 40 JKAB CC(=O)Oc1cc2c(cc1Cl)C(C)(C)C[C@](C)(c1cc(Cl)c(OC(C)=O)cc1OC(C)=O)O2 12364596 HRAAHYGSVFJUIQ-XMMPIXPASA-N 495.355 5.745 0 40 JKAB C[C@@H](Oc1cccc(Br)c1)c1nc(-c2ccc(OCc3cccc(F)c3)cc2)no1 12401968 KOSGOMLZSMWHIG-OAHLLOKOSA-N 469.310 6.357 0 40 JKAB COc1cc(-c2cs/c(=N\c3c(C)cccc3C)n2C[C@H]2CCCO2)cc(OC)c1OC 12549334 IKBMIOVEWKHNDU-ZTUOXYGRSA-N 454.592 5.271 0 40 JKAB Cc1c(C(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)oc2ccc(Cl)cc12 12552456 QYWNDYSCLHOOPM-UHFFFAOYSA-N 461.952 5.142 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(COc4ccccc4)o3)c2)cc1 12557190 JAHFEMIXQXVSEW-UHFFFAOYSA-N 492.553 5.229 0 40 JKAB CCC[C@@H](NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccccc1 12609572 ABDCBZYFECEWMK-LJQANCHMSA-N 459.999 5.092 0 40 JKAB Cc1ccc([C@@H](OC(=O)c2cc3cc4ccc(C)cc4nc3s2)C(=O)NC2CCCC2)cc1 12636029 PFBAASDIKFXNCN-XMMPIXPASA-N 458.583 6.023 0 40 JKAB CCN(CC(=O)Nc1c(F)cccc1F)Cc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)[nH]1 12853909 PFVZYBOIGOZRKU-UHFFFAOYSA-N 482.556 5.007 0 40 JKAB O=C(c1cccnc1Sc1ccccc1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 13015527 VYTGTZJQBJZLKT-UHFFFAOYSA-N 462.962 5.741 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 13038948 UKIOGFWBPHNUPR-UHFFFAOYSA-N 486.399 5.993 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(C)C3CCCCC3)nnc2-c2c[nH]c3ccccc23)cc1 13130752 ZUXRKPKXHMWNCB-UHFFFAOYSA-N 489.645 5.698 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)OC(=O)CCn1ccc2ccccc21 13134720 OHGBOUJXIHGPSB-GOSISDBHSA-N 490.581 5.507 0 40 JKAB Brc1ccc(/C=C/c2nc(NCc3ccccc3)c3c4c(sc3n2)CCCC4)cc1 13145925 WFZSXACAATYDIB-NTCAYCPXSA-N 476.443 7.115 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1 13151068 GERZZVKYSGVCQL-AREMUKBSSA-N 456.590 5.437 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495841 VMGLFOYWWCRGKY-MHZLTWQESA-N 498.675 5.833 0 40 JKAB COc1ccc(OC)c([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(F)cc2)c1 13502193 DBVRSCSFQKHBEE-AREMUKBSSA-N 491.563 5.075 0 40 JKAB CCc1nnc(NC(=O)CSc2nc(COc3ccccc3)nc3sc4c(c23)CCCC4)s1 13502661 PKOOAIGWPXYZFS-UHFFFAOYSA-N 497.671 5.294 0 40 JKAB O=C(Nc1ccc(I)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 13954622 UQUDEFFAWXVRLP-UHFFFAOYSA-N 484.724 6.412 0 40 JKAB CCc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 14154091 QZAMXNOTXQKDRJ-UHFFFAOYSA-N 450.604 5.317 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3C)ccc2C)c(C)c1 14154672 IFKZZBUSBBXJOT-UHFFFAOYSA-N 482.671 5.384 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1 14270535 REFCAQSPPVXDTO-RVDMUPIBSA-N 454.599 6.188 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cc1 14271869 YDFUAVAHHRTRCA-UHFFFAOYSA-N 460.043 5.738 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(Br)c4)c3)nc2c1 14275557 TWZSTBSUEWBNHT-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB COc1ccc(C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)cc1OC 14358218 DTVOPOHDJSJMOY-UHFFFAOYSA-N 486.515 6.096 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1ncc(-c2ccc(Cl)cc2)n1-c1ccccc1C 15980627 GJNNHWIFWNTBLV-UHFFFAOYSA-N 463.002 7.005 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)C(c4ccccc4)c4ccccc4)c3)nc2c1 16610683 SJNMUTAHAZAPQK-NRFANRHFSA-N 460.577 7.779 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccc(OCC)cc4)sc3c2)cc1 16691533 ZVSIOPLMZGVHLG-UHFFFAOYSA-N 461.543 5.598 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1ccc(F)c(F)c1 16827537 ZHCMOJSAVTYNAN-CQSZACIVSA-N 480.496 5.061 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)NCc4ccc(Cl)cc4)nc23)cc1 16846688 NBFKZXZRISRTML-UHFFFAOYSA-N 470.019 5.032 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)NCC1(c2ccc(OC)c(OC)c2)CCCC1 16849044 VYMDAIUEUOIQIQ-IZZDOVSWSA-N 474.395 5.116 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)C1 17244450 KUQYNHOYCFIEAR-ZRZAMGCNSA-N 476.642 5.196 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCOc1cccc(C)c1 18324150 GOLUBNYNMQWMFA-UHFFFAOYSA-N 462.571 5.305 0 40 JKAB CSc1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 19856589 SFGFGDXALZMHMS-UHFFFAOYSA-N 454.617 5.366 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccccn2)N2CCN(Cc3ccccc3)CC2)c1C 19879854 WZIQBZRXXNMYCM-AREMUKBSSA-N 486.641 5.512 0 40 JKAB Cc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1C(=O)C[C@@H](c1cccs1)C2 19913662 PBXMFCZHJCDAIW-DEOSSOPVSA-N 494.664 5.671 0 40 JKAB Cc1cccc(C(=O)Nc2ccccc2SCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1 20583147 PBIMTBYPLBUWDL-UHFFFAOYSA-N 490.654 6.052 0 40 JKAB CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)ccc1OCC(=O)Nc1ccccc1 21313171 FGQRGPSUTKJOKH-CPNJWEJPSA-N 475.932 5.302 0 40 JKAB CCOc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1 22073790 FBEHZWUKNLGEQV-UHFFFAOYSA-N 470.451 6.485 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 22520597 LMOAVKIUBNNOKU-FQEVSTJZSA-N 453.029 5.024 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)nc2c1 22567747 BIEQBNNUPWXPAU-LLVKDONJSA-N 460.402 6.956 0 40 JKAB COc1ccc(-c2nn(Cn3nc(C)c(Cl)c3C)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 22757343 IQFSFTKOMLSXLO-UHFFFAOYSA-N 496.995 5.532 0 40 JKAB CC(C)(C)c1cc(CCC(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc(C(C)(C)C)c1O 23909129 VPYCSFGCMIWOJP-UHFFFAOYSA-N 479.577 5.152 0 40 JKAB Brc1ccc(-c2nnc(CN3CCCC[C@@H]3c3nc4ccccc4s3)o2)cc1 23982698 LBMLEMZQWIYSKS-QGZVFWFLSA-N 455.381 5.836 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N(Cc1ccc(F)cc1)C1CCCCC1 24986033 CUAWUNPCAAZUHH-UHFFFAOYSA-N 490.000 5.895 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N[C@@H](C)CCc1ccccc1 25397016 VGKYVLQIXLPQOY-NRFANRHFSA-N 498.668 5.806 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)F)cc1 32100910 NTHPVBMNDKAJLA-SANMLTNESA-N 482.502 5.279 0 40 JKAB Cc1ccc(Sc2ccc(CN(Cc3ccco3)C(=O)c3ccc(Br)cc3)o2)cc1 32593320 VZGMWNZCBPHVLI-UHFFFAOYSA-N 482.399 6.937 0 40 JKAB NC(=O)N[C@@H](CC(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccccc1F 32794854 RNFYJAUZUBIQBN-DVECYGJZSA-N 478.955 5.008 0 40 JKAB CC(C)c1c(C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cnn1-c1ccc(C(F)(F)F)cn1 32936045 WXSVCIPWJSQSCI-UHFFFAOYSA-N 480.494 5.215 0 40 JKAB CN(C)c1ccc([C@H]2[C@H](c3ccccc3)N[C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 35188543 IUYBJZJUPWWGKT-PUPDPRJKSA-N 492.666 7.889 0 40 JKAB O=C(NCc1cccc(CN2CCCC2)c1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 38831347 JWIQMZCMRYHDMO-UHFFFAOYSA-N 460.449 5.118 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2ccc(OC(F)(F)F)cc2)cc1 44087918 BFFRDJJABYCLFL-UHFFFAOYSA-N 483.515 6.477 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c(C)c1 44899729 IRYGCDRIPFFBIP-DEOSSOPVSA-N 498.648 6.190 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)c3)nn12 57316543 WAIIBHXIDRPPBY-JLHYYAGUSA-N 476.631 5.065 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3ccsc3c2=O)c(C)c1 57488616 FOSMOSGHYVSLAY-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccccc2OCC)nc2c(-c3ccccc3)c[nH]c2c1=O 57523045 YOIBHVGCCAUCSU-UHFFFAOYSA-N 476.602 5.321 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640721 WLPLKJZQNJYJLT-AREMUKBSSA-N 470.621 5.482 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1sc2ncccc2c1N 64370104 JWOPDECDTIPARV-UHFFFAOYSA-N 452.609 5.011 0 40 JKAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 69946230 KZIQOJFTKYKPLO-MMBGETBOSA-N 488.632 5.626 0 40 JKAB C[C@H](CCC(=O)N(C)Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 72325394 PAVJOZNQYWWJBQ-OSLOGPOASA-N 495.748 6.052 0 40 JKAB biogenic Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@H](c4nc5ccccc5[nH]4)C(C)C)c(C)c3cc12 96222523 UKXSNPCIZRFCRI-DEOSSOPVSA-N 471.557 5.787 0 40 JKAB biogenic COc1ccc([C@H]2CC3=Nc4ccccc4N[C@@H](c4ccc(Cl)cc4)C3=C(O)C2)cc1OC 100426465 PXUJBQLAIXQWMM-MYUZEXMDSA-N 460.961 6.986 0 40 JKAB Cc1noc([C@H](C)OC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CCC3)n1 104640311 YGWLBLZTHOFNJD-BRYHAGSVSA-N 469.497 5.450 0 40 JKAB CC[C@H](C)c1ccc([C@H](N[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(C)C)cc1 105552308 KODSPKSHKBVYGU-WZOHSFFVSA-N 462.638 5.312 0 40 JKAB Cc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c(C)n1C1CCCCC1 106732362 HHARNYNLIMLSAA-BKUYFWCQSA-N 473.436 6.609 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1OCC 106733803 PTKDLDHXZBCYAS-MTJSOVHGSA-N 463.958 6.293 0 40 JKAB Fc1ccc(COc2ccc(Br)cc2CNc2ccc(Br)cc2)cc1 107027785 DFCWHMKDXUTBML-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@H](O)[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CC[C@H](C)CO4)[C@@H](C)[C@@H]32)C1 123313218 MUKOGWNBXRLZHQ-BSKHBECXSA-N 474.682 5.335 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1c(F)cccc1Cl 222638137 NCJZTQLOWTZVHU-GFCCVEGCSA-N 477.816 5.182 0 40 JKAB Cc1ccc(N(C)C(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1C 222896225 PZICFHDYBGPOCO-UHFFFAOYSA-N 462.615 5.041 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 222978843 CPWVGNKUNQHQOE-HNNXBMFYSA-N 469.840 5.911 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 223311482 SVRBLWRNOLEOIL-SQHAQQRYSA-N 472.629 5.237 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2ccc(C)cc2)cc1 223417265 NQFXSRMKLRLENK-QFIPXVFZSA-N 496.698 5.715 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccccc1Cl)c1ccccc1 223417938 DJAJTOAOEGZASL-XMMPIXPASA-N 469.412 6.036 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(Cc2ccncc2)cc1 223479412 UWXZERWSGXOVLA-UHFFFAOYSA-N 492.000 5.160 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 223538117 HPAPHIPUXBPEJH-IBVKSMDESA-N 481.011 5.576 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 223743541 OSAQYGATVLJMGH-DEOSSOPVSA-N 475.098 6.244 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCC3)c2C)cc1 223793889 HCKODKXEIAVOGF-FTJBHMTQSA-N 460.647 6.191 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 223943175 MWGZPRZHTJHXBV-JOCHJYFZSA-N 479.448 5.713 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ncc(Cl)cc3Br)CCCCC2)cc1 224005034 ZRYQQAVGNWTOIE-UHFFFAOYSA-N 456.812 5.825 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 224027852 QIKJTLSNQONLKE-UHFFFAOYSA-N 468.962 5.666 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1C 224055942 BVIVOCJAMBPBOT-MUUNZHRXSA-N 486.656 5.465 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224067321 YAYAHXXMLCIFCD-RUZDIDTESA-N 482.665 5.183 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC2CCCC2)cc1OCC 224233656 QIZREPRATRWPQR-AREMUKBSSA-N 494.676 5.591 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224377368 YXMXVUBUUKPVRU-WUFINQPMSA-N 482.653 6.572 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224413677 FHGPWWNBGSSNAQ-RPWUZVMVSA-N 463.965 6.620 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 224490575 UVFMYWYAPZEYLU-JOCHJYFZSA-N 463.405 5.238 0 40 JKAB Cc1ccc(CN(C(=O)CCSc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224822917 FLBHQHCEUPTIMA-MUUNZHRXSA-N 488.697 5.950 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 224844610 WJZQHWGHASYIKC-NRFANRHFSA-N 469.840 5.769 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2C)c(C)c1 224912335 VUHHQVBJWARTGF-UHFFFAOYSA-N 463.603 5.265 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)ccc1F 224912888 MPBKDPMJMIDNNC-LOSJGSFVSA-N 487.556 5.973 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 225121568 FKUMEDIITJNYLZ-RUZDIDTESA-N 471.041 5.592 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1Cl 225155529 JHDVKLHHCWMONT-HXUWFJFHSA-N 495.845 5.123 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 225300421 APZQZEGQVAQVIV-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 225337108 WYOOFIUQXCIVLK-WJOKGBTCSA-N 498.711 6.607 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 225345377 FZJFJJZJXVKOOO-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c2ccccc2O1 225647225 ISYQXVFJBIFZJS-PMERELPUSA-N 496.695 6.954 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225664918 QQKHQYNOCZIGMC-AOMKIAJQSA-N 499.479 6.088 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(N4CCCCCC4)n3)CCCCC2)cc1 225991830 SZKPFBJRXIAZGN-UHFFFAOYSA-N 476.065 5.838 0 40 JKAB Nc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3Br)o2)ccc1Cl 226765504 QUHPNVAFHGTOSX-UHFFFAOYSA-N 470.548 5.960 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 227545744 ZUDCJMHPPJNVKT-ZBVBGGFBSA-N 497.978 5.781 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(C(F)(F)F)cc2)N1 257294424 QUBJRERSTPRJSK-HJNYFJLDSA-N 492.630 6.175 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1 257322923 WIAMOEYUVFERJT-LJAQVGFWSA-N 492.015 5.365 0 40 JKAB CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260912529 BAPMFSDLOXHFPU-YADHBBJMSA-N 497.488 5.684 0 40 JKAB COc1cc(C(=O)Nc2cccc(C)c2)cc(I)c1OCc1ccc(C)cc1 408553344 OCLVZHXDMPJJPW-UHFFFAOYSA-N 487.337 5.748 0 40 JKAB O=C(COC(=O)c1cc(Br)ccc1OCc1ccccc1)c1ccc(Cl)cc1 408585783 INBONAREBWISCB-UHFFFAOYSA-N 459.723 5.721 0 40 JKAB O=C(O)/C(=C/c1c(OCc2ccccc2F)ccc2ccccc12)Sc1nc2ccccc2[nH]1 408631982 CBHAXSBOMIDNKE-MYYYXRDXSA-N 470.525 6.652 0 40 JKAB CCCc1nc(S/C(=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)O)n[nH]1 408633156 WPMBEZJWMXLKBN-HMAPJEAMSA-N 479.989 6.361 0 40 JKAB C[C@H](NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1 408663177 GVFHKKCUTKMGOH-SFHVURJKSA-N 480.948 5.272 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1 408696724 BMAMDXOSMMNPTL-UHFFFAOYSA-N 459.336 6.647 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccccc3)nn2-c2ccc(Br)cc2)cc1 408699710 YRJUWMRWOPZAAZ-UHFFFAOYSA-N 476.330 5.045 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)ccc1OCc1ccc(F)cc1 408812603 WZKYAADZOKENKM-UHFFFAOYSA-N 453.490 5.315 0 40 JKAB O=C1OC(Cc2ccccc2)=N/C1=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl 408838920 KEGOYHBXPJIXPS-XDJHFCHBSA-N 473.937 6.313 0 40 JKAB O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 408984768 MQZWMFXABXZGJM-BGYRXZFFSA-N 476.598 6.561 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=N[C@H]1c1ccccc1 408989159 KGBVVZMROLHIPH-VWLOTQADSA-N 485.609 5.342 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccc(C)cc2)cc1 409004707 QBZAZNMWPNLAIZ-UHFFFAOYSA-N 458.583 5.286 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(F)cc4)c(OCC)c3)C(=O)O2)cc1 409005235 SRENAMBXDMTTHV-UQQQWYQISA-N 489.543 6.327 0 40 JKAB Cc1cccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1C 409006539 OQZGRNQEJFYOOJ-UHFFFAOYSA-N 495.403 5.579 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C(=O)N1c1ccccc1 409011566 GVHHSQGIXIENGC-LFVJCYFKSA-N 499.364 6.279 0 40 JKAB C[C@H](C(=O)Nc1ccccc1Br)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409025895 ZTFJJMRUJMPAQF-MRXNPFEDSA-N 489.391 5.035 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1cccc(F)c1 409035205 OZHGDHAOAOHFQD-JCMHNJIXSA-N 462.546 5.408 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)cc1Cl 409176144 ILTWMTFMQHQOGM-YDZHTSKRSA-N 492.984 5.902 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4Cl)C3=O)cc2)cc1 409242348 RBCARWFCMIAGBK-UUYOSTAYSA-N 469.393 6.546 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409260288 OAXVJEABAGGEKE-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)c(C)c1 409371397 CIAJANUJKKQKIZ-BUVRLJJBSA-N 486.593 5.866 0 40 JKAB COCCN(Cc1ccc(OCc2ccccn2)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 585269725 JADOZBJDIWQRAD-SANMLTNESA-N 495.623 5.278 0 40 JKAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCc3cc(F)cc(F)c3)ccc21 643578004 MMAXQYOKDLLKLB-UHFFFAOYSA-N 471.592 5.422 0 40 JKAB COc1ccc2c(c1)OCCN(Cc1ccc(Cl)cc1)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985844 YILCCGJVUPCZKT-JWQCQUIFSA-N 487.040 5.033 0 40 JKAB COc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)c4ccc(C)cc4)ccc32)cc1OC 704130 UQYZJMRDMMILJN-UHFFFAOYSA-N 471.553 5.940 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2-c2ccccc2)c1 863311 GSJRZCDNSWPGSB-UHFFFAOYSA-N 479.403 5.736 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3nc(-c4ccccc4)cs3)nnc2-c2ccncc2)cc1 886460 ICXPOXQZXZPOSG-UHFFFAOYSA-N 484.610 5.492 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 888188 WYLSHQLGPJIXOV-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB Cc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)cc1C 1332073 BFQIMNKTZKWZNK-VWLOTQADSA-N 472.495 5.398 0 40 JKAB Cc1sc2nc(C(C)C)n3c(SCC(=O)N4CCCc5ccccc54)nnc3c2c1C 1336253 JNARPEFNMDJZFP-UHFFFAOYSA-N 451.621 5.151 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccc2c(c1)OCO2)c1ccccc1OC)Cc1ccc2c(c1)OCO2 1743748 DRWJCECOGZQNBP-NRFANRHFSA-N 475.541 5.113 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCOc1cccc(Cl)c1Cl 1780399 JPZRRCQQVBDNNF-UHFFFAOYSA-N 473.787 6.883 0 40 JKAB CC(C)CCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1806082 GWVCKWGKERREHO-IBGZPJMESA-N 482.675 5.390 0 40 JKAB CCc1cc(I)ccc1NC(=S)NC(=O)c1ccc2ccccc2c1 1866161 ZEYMURQVUKEMEN-UHFFFAOYSA-N 460.340 5.134 0 40 JKAB COc1ccc(OC)c([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 2226805 YYXFXUZBQWYMSG-QHCPKHFHSA-N 484.533 5.478 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccc(C)cc2)cc1 2228651 YMSOWXLBRWGCBO-GOSISDBHSA-N 458.591 5.277 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(C(C)(C)C)cc1)N1C(=N2)C(O)=Nc2ccccc21 2284555 LRWXVNBZVAQCNJ-VWLOTQADSA-N 461.569 6.719 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2343576 LKJAHVMMBRJIJP-LJQANCHMSA-N 497.370 5.387 0 40 JKAB Cc1nn(-c2ccccc2)c(NC(=O)c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1=O 2438080 WPLJICJZEUAUKA-UHFFFAOYSA-N 450.325 5.767 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1 2440222 OORNDYHWOFIWFG-UHFFFAOYSA-N 469.353 6.203 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C(C)(C)C)n1-c1ccccc1 2440997 IOBQLZBVAYBUSQ-UHFFFAOYSA-N 472.614 5.971 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1cccc(Cl)c1 2451349 KMOCENZMLSHTNM-UHFFFAOYSA-N 475.323 6.021 0 40 JKAB O=c1c2ccccc2nc(SCc2csc(-c3ccccc3)n2)n1Cc1ccc(Cl)cc1 2630225 BCGJHHVRXWOEFK-UHFFFAOYSA-N 476.026 6.514 0 40 JKAB Cc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)c2cccc(Br)c2)cc1 2713921 BACCBDPJWAEMRD-UHFFFAOYSA-N 459.409 6.388 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 2771850 WLAMOIQMDMOQOL-UHFFFAOYSA-N 470.978 6.008 0 40 JKAB CCCOc1ccc(C2C(C(=O)OCC)=CN(Cc3ccc(Cl)cc3)C=C2C(=O)OCC)cc1 2796898 OJZMSQFAEMFBFL-UHFFFAOYSA-N 483.992 5.622 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cccc(Cl)c1Cl 2798992 AZIDOYPBQBUBEK-NSHDSACASA-N 472.319 6.589 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1 3224271 SBEDEQICLAVHLB-UHFFFAOYSA-N 483.368 5.658 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1 3229014 IFUNNAREWYCIAA-UHFFFAOYSA-N 495.579 5.523 0 40 JKAB COC(=O)c1cc(Br)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 3286807 LIHFTJTYJBJAMP-UHFFFAOYSA-N 478.264 6.174 0 40 JKAB Cc1cc(C)cc(Oc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)c1 3315242 MOZGJYCECJQHCQ-UHFFFAOYSA-N 453.032 7.535 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccccc2Cl)c1 3347368 BEKZCNLZHVJUST-UHFFFAOYSA-N 477.033 6.552 0 40 JKAB COc1ccc(-n2c(SCCCC(=O)c3ccccc3)nc3ccccc3c2=O)cc1OC 3361772 COIUMXYIPUVPQZ-UHFFFAOYSA-N 460.555 5.158 0 40 JKAB CC(=O)Nc1ccc2c(COC(=O)CCN3c4ccccc4Sc4ccccc43)cc(=O)oc2c1 3365988 UJVIKUNUBSLTFW-UHFFFAOYSA-N 486.549 5.488 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)Nc1ccc2c(c1)CCC2 3395360 HMGVILRSYWUNID-UHFFFAOYSA-N 479.964 5.398 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 3426512 TXXVPPIEEHLVJR-JPYJTQIMSA-N 492.645 5.265 0 40 JKAB CCc1cccc(OCCSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)c1 3455057 FDKOBYLQZGBADE-XMMPIXPASA-N 459.571 5.513 0 40 JKAB O=C(COc1ccc(Br)cc1)Nc1c(C(=O)c2ccccc2)oc2ccccc12 3655386 AJRMWPZAWFMBHS-UHFFFAOYSA-N 450.288 5.444 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(C(C)C)cc1)N(c1nc(C)c(C)s1)C3=O 3655748 USNMXEKAKBIQRN-QHCPKHFHSA-N 458.583 6.356 0 40 JKAB O=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 3662499 YVVAMEIFTPBGKC-UHFFFAOYSA-N 482.517 5.183 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccc2c3c(cccc13)CC2 3670938 XNJMRJCDVZPHGJ-UHFFFAOYSA-N 469.338 6.761 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1cccnc1 3865083 QZJIDEFRERTWOZ-MBEKONJSSA-N 465.615 7.220 0 40 JKAB CCCCCC(=O)OCCC[C@H](CC[C@@H](C)OC(=O)CCCCC)OC(=O)CCCCC 4684191 PLZKFJJYDMXQPJ-DHIUTWEWSA-N 456.664 6.674 0 40 JKAB CCN(CC)CCCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)Nc1ccccc1 6078171 ZICHKPLIBRZIMG-UHFFFAOYSA-N 450.652 5.076 0 40 JKAB Cc1cccc2cc(CN(C3CCCCC3)S(=O)(=O)c3ccccc3C(F)(F)F)c(=O)[nH]c12 6443332 BYRKWNVPMSSTJW-UHFFFAOYSA-N 478.536 5.379 0 40 JKAB Cc1cc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)nn1Cc1ccc(Cl)cc1 8592782 YIJNANNJJXGBSM-UHFFFAOYSA-N 471.742 5.563 0 40 JKAB CCC(C)(C)c1ccc(S(=O)(=O)N2C[C@H]3CCCN3c3cc(C(F)(F)F)ccc32)cc1 8781588 WRIFDELLQCMJBF-GOSISDBHSA-N 452.542 5.571 0 40 JKAB Cc1c(S(=O)(=O)CCNC(=O)Nc2ccccc2Cl)c2ccccc2n1Cc1ccc(F)cc1 8808593 NMIVFGUADRKHIZ-UHFFFAOYSA-N 499.995 5.386 0 40 JKAB CCOc1cc(OCC)cc(C(=O)Nc2ccc(C(=O)Nc3cccc4ccccc34)cc2)c1 8843200 QVTXMPVYNYHFCC-UHFFFAOYSA-N 454.526 6.142 0 40 JKAB COc1ccc(CCn2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1 8871024 DFZSTMNWHMWJFU-UHFFFAOYSA-N 459.347 5.660 0 40 JKAB O=C(N[C@H](OC[C@@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 9033402 OXYYGWFHYWELQU-YXJHDRRASA-N 454.225 5.047 0 40 JKAB biogenic O=C(Nc1ccccc1-c1ccccc1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 9056863 WNWXTBVSUAZUHG-UHFFFAOYSA-N 469.371 8.128 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCCCc2nc(-c3ccncc3)no2)n1-c1ccccc1 9118058 GTGOBHFSDFVYIH-UHFFFAOYSA-N 498.612 5.633 0 40 JKAB Cc1cc(C)c(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@@H]3C2=O)c(C)c1 9192019 JFEJDPZSSDQMOB-QTJGBDASSA-N 491.385 5.425 0 40 JKAB O=C(Nc1cccc(Cl)c1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238349 JHWBULBPDIAAFG-PMACEKPBSA-N 465.941 5.135 0 40 JKAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@@H]2C)n1 9285633 IZSYWIACYUOAPU-PXNSSMCTSA-N 487.637 5.203 0 40 JKAB CCOc1ccc(NC(=O)CSc2cc(C(C)(C)C)nc3c(-c4ccccc4)c(C)nn23)cc1 9291762 QKQGNHWUQGTUOL-UHFFFAOYSA-N 474.630 6.132 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 9408993 JBGLCZGHBCTRTC-AREMUKBSSA-N 473.529 5.308 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(F)c(F)c3)n2-c2ccc(OC)cc2)cc1 9510312 AUMHYMZKAOAKJU-UHFFFAOYSA-N 467.497 5.205 0 40 JKAB Cc1cc(C)c(NC(=O)CCCOC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(C)c1 9545135 VTGDRZZMUNJWHR-UHFFFAOYSA-N 494.613 5.013 0 40 JKAB O=C(CCCC(=O)Nc1ccc(OCCc2ccccc2)cc1)NCc1cccc(Br)c1 9849541 QRMDSFFGKLZHKD-UHFFFAOYSA-N 495.417 5.496 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1 9858075 LPVYLNYCBSDRPP-UHFFFAOYSA-N 494.020 5.818 0 40 JKAB CCOC(=O)C1CCN([C@@H](c2cccc(Cl)c2)c2c(NC(C)=O)sc3c2CCCC3)CC1 9971617 JZEBBYRDTLESQJ-QHCPKHFHSA-N 475.054 5.603 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(NC(=O)c5ccc(C)cc5)c4)nc3c2)cc1 10060064 QHTMDAKNPBMVOR-UHFFFAOYSA-N 475.548 6.925 0 40 JKAB CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 10112194 FUVYNDBELAPPCJ-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB Brc1ccc(Cc2nnc(SCc3ccc(I)cc3)o2)cc1 10475618 DOHUZUPTIMHLPI-UHFFFAOYSA-N 487.160 5.320 0 40 JKAB CC(=O)N(c1nc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cs1)c1ccc(F)cc1F 10950988 QHWBOMAUWKXRFU-QHCPKHFHSA-N 494.498 6.016 0 40 JKAB O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(CN2CCCCC2)cc1 12292316 LNFZHLOAMMEZSY-UHFFFAOYSA-N 459.537 5.991 0 40 JKAB COc1ccc(-c2[nH]nc3c2[C@H](c2cccc(O)c2)N(CCc2c[nH]c4ccc(OC)cc24)C3=O)cc1 12323807 NWNMFKRLMYFRCS-NDEPHWFRSA-N 494.551 5.069 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3ccc(C)c(C)c3)(N3CCCC3)C(C)(C)C)ccc21 12524733 VIBRVORBDPUEHD-UMSFTDKQSA-N 471.629 8.399 0 40 JKAB O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)N(Cc1ccccc1)Cc1ccccc1 12639325 ASBCXLRNYSPNQH-UHFFFAOYSA-N 496.680 6.636 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 12652390 TVBRGUHPCQRMTL-QHCPKHFHSA-N 481.474 5.551 0 40 JKAB Cc1cc(C)c(C)c(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)c1C 12868745 OGHMUDDQYOBCFP-NDEPHWFRSA-N 461.989 5.624 0 40 JKAB COc1ccccc1[C@H]1CN2C(=O)CN(Cc3ccccc3Cl)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12876304 IWCOWOGTVITVPV-PBBNMVCDSA-N 499.998 5.062 0 40 JKAB biogenic C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccc(F)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 12876696 FVYCOTAPXWJMBP-VXZGVJNXSA-N 492.635 5.142 0 40 JKAB COc1ccc(OS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 12952235 SJRWATZVBQGJNU-UHFFFAOYSA-N 459.829 5.322 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(CCc2ccccc2C)C(=O)c2ccco2)c1OC 13025931 DGLPIGRSWFZLEI-SANMLTNESA-N 490.600 5.090 0 40 JKAB CCOc1ccc(CN(C)Cn2nc(-c3ccc(F)cc3)n(Cc3ccccc3)c2=S)cc1 13073736 RYECINCWKMUJIV-UHFFFAOYSA-N 462.594 5.757 0 40 JKAB Cc1cc(=O)c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)nn1-c1ccccc1Cl 13096266 TZRAVSWNAPHMEP-UHFFFAOYSA-N 476.886 5.066 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccco3)o2)cc1 13116214 YZPRNBSSCOKADN-QGZVFWFLSA-N 450.545 5.170 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nc4cc(Cl)ccc4c(=O)n3C3CCCC3)[nH]c(=O)c2c1C 13130006 HDJLSDAUJPEOQS-CYBMUJFWSA-N 487.050 5.933 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)N3Cc4ccccc4C[C@@H]3C(=O)O)nc2c1 13134396 HNVSMPFSSSWFCV-RUZDIDTESA-N 484.577 5.041 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)cc1OC 13498253 XIGWBGYPNVNELP-HHHXNRCGSA-N 492.641 5.450 0 40 JKAB CCCC[C@@H](CC)[C@@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)[C@H]2ON1c1ccccc1 13513363 VEZFHJVGNZZXTO-KXMWUTRISA-N 450.579 5.370 0 40 JKAB COc1cc(Cn2c(C(=O)OC(C)C)cc3c2ccn3-c2ccc(F)cc2)cc(OC)c1OC 13565029 CINAHMGAOWBGHN-UHFFFAOYSA-N 466.509 5.210 0 40 JKAB CCOc1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 13672915 BDFVPTYSGDLZLQ-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB CCCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13681078 PMPWCOBEUXYWHR-SFHVURJKSA-N 483.461 5.517 0 40 JKAB Cc1ccc(Cl)cc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 13936109 WHVHHCJRMHVROM-UHFFFAOYSA-N 466.415 5.912 0 40 JKAB Cc1sc2nc(CSc3ccc(Cl)cc3)nc(NC3CCN(S(C)(=O)=O)CC3)c2c1C 14118364 IJYFLUPOWBRFAI-UHFFFAOYSA-N 497.111 5.090 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cc1Br 14273678 NFBZQMLJSFOEGC-UHFFFAOYSA-N 451.792 5.990 0 40 JKAB COc1c(C(=O)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc2ccccc2c1Br 14273694 NFEHSUGPSPOTHO-INIZCTEOSA-N 453.380 6.242 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1nc(-c2ccc(Br)cc2)cs1 14278136 PEADBCFCUMGVHY-RUDMXATFSA-N 494.208 5.996 0 40 JKAB O=C(c1ccccc1)C1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1 14412466 KSFVUSYVZWYENA-UHFFFAOYSA-N 450.003 6.367 0 40 JKAB COc1cccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Sc2ccccc2)c1 15860652 ISALRGSQAPFLFJ-UHFFFAOYSA-N 473.623 6.489 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OC(=O)c1ccccc1 15946373 ZHBZGWVRNMBUAB-QHCPKHFHSA-N 477.586 5.171 0 40 JKAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@@H]12 16044168 AXAFXBOWUJFOJU-ZEQKJWHPSA-N 459.981 5.158 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2cc(Cl)cc(Cl)c2)cc1 16309818 KNOCFYZPXZCLMM-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1)c1ccc(Cl)cc1 16740131 BOUOUJQQSDCUMY-UHFFFAOYSA-N 452.942 5.647 0 40 JKAB Cc1ccc(C)c(NC(=O)Cn2nc(-c3ccc(Cl)cc3Cl)n(-c3ccccc3C)c2=S)c1 16769101 ZUPURMMJMCOEBO-UHFFFAOYSA-N 497.451 6.941 0 40 JKAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c(C)c1 17083410 RAFPWEQKDGNTIQ-VWLOTQADSA-N 464.359 5.073 0 40 JKAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)cc(Cl)c2)c1 17248569 IWGHHTYAEBLIKM-UHFFFAOYSA-N 459.358 5.789 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 19931971 IDXYAWLQVNEUAG-RUZDIDTESA-N 480.630 5.103 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 20041552 KQFURWPMFNPMFY-UHFFFAOYSA-N 488.443 5.123 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccccc3Br)c2)cc1 20043310 WTPGNBJFSYQEKQ-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 20108923 REIRXFFQOFRIFV-NRFANRHFSA-N 493.412 5.899 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cc(-c2ccc(CO)o2)ccc1Cl 20144810 LBBSFPRUZXEQQI-UHFFFAOYSA-N 464.743 5.651 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 20451443 JIQPOXGQBUZICX-PMERELPUSA-N 498.648 5.713 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 20454374 UMFMSJINHKJOKN-SANMLTNESA-N 462.640 5.868 0 40 JKAB C[C@@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1c(F)cc(Br)cc1Br 21303467 BOANAQBFGDOGHH-SNVBAGLBSA-N 457.137 5.245 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 22277391 CSRGKNSAABFLNW-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(-c2ccc(C(F)(F)F)cn2)c1 22996432 FZEIBLMMMZUZRE-UHFFFAOYSA-N 475.829 6.776 0 40 JKAB CCCCc1noc([C@@H](C)Sc2nnc(-c3ccncc3)n2-c2ccc(OCC)cc2)n1 24759517 SAHIMNWWKIWVLE-MRXNPFEDSA-N 450.568 5.307 0 40 JKAB CCc1ccccc1Nc1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)s1 24841018 FHMNOHYQCWBEAL-IBGZPJMESA-N 482.631 5.071 0 40 JKAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(SCc2csc(C)n2)cc1 25277219 KAAHDNVKVFAKCL-UHFFFAOYSA-N 454.577 5.439 0 40 JKAB C[C@@H]1Cn2c(-c3ccc(Br)cc3)c[n+](-c3ccc(Br)cc3)c2S1 26441416 UWGVHJPXOZIXGC-GFCCVEGCSA-N 451.207 5.451 0 40 JKAB CCCCC1=N[C@H]2Sc3c(SCCN4C(=O)c5ccccc5C4=O)ncnc3[C@@H]2C2=C1CCC2 26960047 NFXSGKZGTSQFEY-REWPJTCUSA-N 490.654 5.506 0 40 JKAB CCOC(=O)Nc1c(-c2ccc(Cl)cc2)nc2c(Br)cc(Br)cn12 26964387 RSDMWNQEAVPPIK-UHFFFAOYSA-N 473.552 5.748 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc([C@@H](C)CC)cc3)CC2=O)cc1 31903473 PGAGDPGUBOSZLH-OFVILXPXSA-N 451.614 6.681 0 40 JKAB Cc1cc(C)c(NC(=O)Cn2c(CN3CCCC3)nc3sc4c(c3c2=O)CC[C@H](C)C4)c(Cl)c1 32747330 BOYLIVBMXVDYEP-HNNXBMFYSA-N 499.080 5.088 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)Cn3c([C@H](C)NC(C)=O)nc4ccccc43)cc2)cc1 32810303 LRCJGRHWOXJQMH-SFHVURJKSA-N 472.545 5.063 0 40 JKAB Cc1ccc(CSc2nnc([C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)C(C)C)n2C)cc1 33787329 GEXQYIAIPFTBLP-IBGZPJMESA-N 463.434 5.850 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 35269878 NLHORLLPKGLNJX-UHFFFAOYSA-N 451.979 5.843 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3nccs3)n2-c2ccc(OC(F)(F)F)cc2)cc1 44088008 NQLQPOOPLCIAEL-UHFFFAOYSA-N 490.532 5.934 0 40 JKAB COc1ccc2oc(C)c(C(=O)Nc3c(C(=O)c4ccc(OC)c(Cl)c4)oc4ccccc34)c2c1 46086818 UNHBMAVNUOGHEH-UHFFFAOYSA-N 489.911 6.641 0 40 JKAB CCOc1ccc(Oc2cc(CNC(=O)CSc3nc4ccccc4n3CC)ccn2)cc1 59783427 FEJQHUDZYURKDP-UHFFFAOYSA-N 462.575 5.051 0 40 JKAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCc4cccc(C(F)(F)F)c4)ccn3n2)cc1 67261006 IFBBRCPARKZXTH-UHFFFAOYSA-N 482.506 5.012 0 40 JKAB C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2O 72130308 DRFRYFTUEIVIQI-LKVABKQTSA-N 482.620 6.318 0 40 JKAB in-vitro CC(C)(C)c1ccc(C2=N/C(=C/c3ccc(OCc4c(Cl)cccc4Cl)cc3)C(=O)O2)cc1 83262050 PHDKIOLYUJAPMA-BUVRLJJBSA-N 480.391 7.214 0 40 JKAB Cn1c(-c2ccc(Br)cc2)c([C@@H]2c3ccccc3C(=O)N2CCO)c2ccccc21 85430295 QOKNETMVUYHOND-DEOSSOPVSA-N 461.359 5.145 0 40 JKAB C/C(Cl)=C\CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(C)cc1 85945246 WSNLOOACOSCRGX-UKTHLTGXSA-N 482.774 5.533 0 40 JKAB Cc1c(-c2cc(C(=O)O)c3cc(Br)ccc3n2)c(C(=O)O)nn1-c1cccc(Cl)c1 96306032 IJYBCNZJGIJQGQ-UHFFFAOYSA-N 486.709 5.208 0 40 JKAB CN(C)c1ccc(C2=NN(C(=O)/C=C/c3ccccc3)[C@@H](c3ccc(Br)cc3)C2)cc1 97105020 RCPZOVCYFNELET-OBGMXFBLSA-N 474.402 5.906 0 40 JKAB Cc1ccc(C(=C2[C@@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]32)c2ccc(C)cc2)cc1 100982525 SQOQKSNNDLOWJL-BYSIJJKSSA-N 475.544 5.456 0 40 JKAB COc1cccc2c1O[C@@H](c1ccc3noc(-c4ccccc4)c3c1)N1N=C(c3ccc(C)cc3)C[C@H]21 103169213 JZEOTAQBQVGJTH-JOMNFKBKSA-N 487.559 7.054 0 40 JKAB Cc1ccc(NC2=C[C@@H](c3cccc4ccccc34)N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl 103764466 SCZXTEAIZZNIMR-MHZLTWQESA-N 473.403 7.847 0 40 JKAB Brc1ccccc1[C@@H](c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1 104339768 LTTYLNKBOCWFBK-WJOKGBTCSA-N 489.456 8.616 0 40 JKAB Cc1c(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)c2ccccc2n1Cc1ccccc1 106741421 NSUIWWXMZFGWFT-QFEZKATASA-N 490.987 7.027 0 40 JKAB COc1ccc(OC)c([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)c1 106937284 YFGYSEQFPCILSJ-ZJSXRUAMSA-N 465.347 5.709 0 40 JKAB COc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1ccc(F)cc1 107800080 PDMOUGJHDFGATL-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 108865903 LCDFURMWZBNWHD-RVKKMQEKSA-N 456.995 5.714 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@@H](CC[C@@H](C)CO)[C@@H](C)[C@@H]32)C1 118936386 REUCWNZILVOVIL-GTZFSWCISA-N 460.699 5.999 0 40 JKAB Cc1ccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222586636 GJQCYFVXXJDHQS-HHHXNRCGSA-N 495.038 5.742 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(Cl)cc1 222733534 GWKSPFAIPOGRCS-CYBMUJFWSA-N 459.826 5.292 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 223061034 CJFCZNMBWXMJSN-ZWKOTPCHSA-N 465.421 5.484 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 223097712 GZPJPAQIQRUUMQ-GOSISDBHSA-N 491.495 5.057 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccccc3Br)cc2)S(C)(=O)=O)c1 223100877 YRQNIRYSLAYQTH-UHFFFAOYSA-N 487.419 5.284 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 223194437 PHQPKRQMWQMOKK-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccccc1 223316935 DFIGICMVCZQWPO-KCWPFWIISA-N 474.670 5.642 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 223318694 SZKLZDUFKCQAHY-RUZDIDTESA-N 481.061 5.349 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 223461307 QJMCNPPAAOJCFW-VAVYLYDRSA-N 486.656 5.709 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2ccc(Cl)cc2)cc1 223567019 LRMYXBUVWBWHQW-UHFFFAOYSA-N 491.012 5.734 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC(c2ccccc2)c2ccccc2)cc1 223641531 GRGAIOASSSNPHT-PLRJNAJWSA-N 452.579 5.733 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 223732481 MYPLMCGMBBPBHU-XMMPIXPASA-N 459.030 5.531 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 223761484 SDVVXEDSUAVQIC-FQRUVTKNSA-N 464.556 5.062 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 223785255 LQOZYZDOPYMFOG-HXUWFJFHSA-N 450.604 5.015 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 223906332 LFQGHQWZKWDQIN-RPBOFIJWSA-N 457.578 5.255 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C 224114580 JIHAMBFPMNKGTC-LJQANCHMSA-N 491.495 5.180 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 224138683 KJJQHKIMMSUPBC-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccccc1C(C)(C)C 224170856 OVJYKVMOMIDIJO-UHFFFAOYSA-N 491.937 7.496 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1C 224265767 OBPCAEIBOBSZGJ-NSOVKSMOSA-N 466.654 6.342 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224276751 QMEVXNXNQQKQAE-NDEPHWFRSA-N 486.656 5.545 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224353757 YOTZQGSTIQIDAA-AREMUKBSSA-N 493.047 5.582 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)NC2CCCC2)cc1 224355978 YZCZGYDALKBRNA-XMMPIXPASA-N 457.014 5.147 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Br)s2)N1c1ccc(Cl)cc1 224453904 IPDDRBJMGBGZKZ-IRXDYDNUSA-N 450.814 5.736 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1COc1ccc(-c2ccccc2)cc1 224556366 ZNYSOLRKJJWYTD-UHFFFAOYSA-N 483.564 6.601 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(CN4CCCCC4)c3)ccc2C)c1 224662783 UEOBJJAZWICVFQ-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224750782 SVUWUWTUNYDZRC-NRFANRHFSA-N 471.041 5.510 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 224762544 WBRWLKSVXMSDJY-SANMLTNESA-N 463.021 5.437 0 40 JKAB Cc1cc(Cl)ccc1N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)S(C)(=O)=O 224769026 QRDKZQWDSXCWIO-UHFFFAOYSA-N 456.995 5.085 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 224867234 SDHYBNDKWSRAFQ-HSZRJFAPSA-N 479.448 5.732 0 40 JKAB COc1cccc(CN(C(=O)CCCOc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224945699 DNRBNLGROIMEDK-JOCHJYFZSA-N 466.622 5.029 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)o1 224976611 BVVDOOFUTHFNFL-BJKOFHAPSA-N 467.038 6.050 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225153770 KPJJJNXMXICNDE-HHHXNRCGSA-N 483.096 6.652 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 225215762 SFBXROMWWUFYCK-NRFANRHFSA-N 495.845 5.123 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 225304682 OELXHBZORKTMQM-QZTJIDSGSA-N 479.448 5.828 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 225306444 MYJCQWWSBKUAKA-QFIPXVFZSA-N 479.448 5.829 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225334993 BAFGSVUKFGLRKS-QHCPKHFHSA-N 495.516 6.177 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)cc1 225487487 YJORWPWTRMRSCG-MHZLTWQESA-N 476.592 5.069 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCSc1ccc(Cl)cc1 225494162 SSLWITLXFQMARL-OAHLLOKOSA-N 483.859 5.138 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2C)c1 225719776 WZWCFDMQMPCDPM-ATWSJQDYSA-N 480.633 6.350 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F 225726728 QNKXEFLLLFHSJO-QGZVFWFLSA-N 495.458 5.011 0 40 JKAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225798616 IYCMWNMXKPCXFM-UHFFFAOYSA-N 495.409 5.228 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccc(C)c(C)c1 225816325 OJAKWYFDTRJYSA-SANMLTNESA-N 478.658 5.768 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCCCc2ccccc2)n1 225965446 FDBSGMIHWGOTHW-RTWAWAEBSA-N 466.699 5.011 0 40 JKAB CC1CCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)CC1 225982260 GMARWESAMIOTHL-UHFFFAOYSA-N 492.737 5.502 0 40 JKAB C[C@@H]1S[C@@]2(C(=O)Nc3ccc(Br)cc32)N(c2ccc(Cl)c(Cl)c2)C1=O 226756871 IFJAVJHJQUUTPB-QPFGOUBPSA-N 458.164 5.029 0 40 JKAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)Cc3cccc(Cl)c3)C[C@H]21 257210838 BWJOUAZNRUYKJE-FBZFJNBBSA-N 483.992 5.037 0 40 JKAB CC1(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)CCN(C(=O)c2cccc(F)c2)CC1 257252217 JTYNCUDOEBHRBB-UHFFFAOYSA-N 473.592 5.098 0 40 JKAB O=C(c1ccccc1Cn1cncn1)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257299915 RSDWYRYGPKIORA-RUZDIDTESA-N 491.517 5.308 0 40 JKAB CCN(C(=O)c1cccc(OCc2cccc(F)c2)c1)[C@@H]1CCOC2(CCN(C(C)C)CC2)C1 257321022 VZSQOUFXZFASBM-RUZDIDTESA-N 468.613 5.289 0 40 JKAB O=C(N1CCC(c2cccc(Cc3ccccc3F)n2)CC1)C1(Cc2ccccc2)CCOCC1 257328747 XGXVIOVOUDWDBF-UHFFFAOYSA-N 472.604 5.557 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1NC(=O)c1ccccc1 408560440 OZRPJQCNLJBZMM-UHFFFAOYSA-N 488.565 5.931 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)c(C)c1 408598285 YTTBJDBWWILZSH-NRFANRHFSA-N 491.440 5.447 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3)cc2)cc1 408638058 BSWCPSJRNUOPRQ-KRWDZBQOSA-N 497.422 7.075 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(Cl)c1 408666655 OKPAZLAZCGRLQU-LLBVYWAGSA-N 471.981 5.753 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4CC(C)=CC[C@H]4C3=O)c2)cc1 408678489 FQQDZSFPSRLXMP-RPWUZVMVSA-N 474.557 5.132 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(Cl)cc1 408678995 HKEDDLGGWGRUEJ-UHFFFAOYSA-N 475.035 5.676 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)cc1 408681218 HJGKLMABYOBNFQ-QFIPXVFZSA-N 467.801 6.743 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(C)c(Cl)c3)n2)c1 408697582 IEYIEBRSEBVFQN-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(Br)cc2)cc1 408698795 POPYNNBQNRFGEL-UHFFFAOYSA-N 483.369 6.411 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(Cl)c3C)n2)cc1 408699088 RKOKDIUBGOQUET-UHFFFAOYSA-N 495.808 6.473 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)N1c1ccccc1 408816317 JIEAQIQVOSJCCW-QRVIBDJDSA-N 479.388 7.237 0 40 JKAB CCCc1sc(NC(=O)c2ccc(Br)cc2)nc1-c1cc(OC)cc(OC)c1 408829424 OJEQPGITUGKLED-UHFFFAOYSA-N 461.381 5.795 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccc(CSc3ccccc3)cc2C)c2ccccc2)cc1 408926114 OWMIWLNJROVOAQ-VFCFBJKWSA-N 465.618 7.475 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCc1c(C)cc(C)cc1C 408987225 FEJKPXFNYIHHIB-UHFFFAOYSA-N 488.653 7.236 0 40 JKAB O=C(CSCc1ccccc1Br)Nc1ccccc1C(=O)NCc1ccccc1 409024638 LPFNZLMJUQFNDD-UHFFFAOYSA-N 469.404 5.251 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)Cc2ccccc2)c(C)c1 409082898 RIEFYRRMGAXYKK-UHFFFAOYSA-N 490.547 5.460 0 40 JKAB COc1cc(OC)c(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1Br 409147632 NBSUDIRHDABPCS-XDHOZWIPSA-N 462.365 5.135 0 40 JKAB O=C(NCCSCc1ccco1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409172497 JLLKLVVDFGXQDI-QJORRVHFSA-N 458.627 6.239 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Cl)cc1 409174403 SDBFXMDKNNDZRI-FYJGNVAPSA-N 496.350 5.417 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1F 409175284 ZQSFGVAQLHFXHY-FYJGNVAPSA-N 466.896 5.554 0 40 JKAB CCC(=O)Nc1cc(OC)c(C(=O)O[C@@H](C(=O)c2ccc(Cl)cc2)c2ccccc2)cc1Cl 409184647 YLYIVYHFXCEKOM-XMMPIXPASA-N 486.351 6.132 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(C(=O)O)c1 409190193 MKBZXNIDDXGRNU-LPYMAVHISA-N 495.940 5.867 0 40 JKAB CCOc1cc(C(=S)N2CCc3ccccc3C2)ccc1OCCOc1ccccc1OC 409194823 NCVDQKGOPQSYIF-UHFFFAOYSA-N 463.599 5.286 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409257508 SAXRWDHGTBLGOH-UHFFFAOYSA-N 487.427 6.947 0 40 JKAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)cc1C 409410536 NRPYNNHVFPGESV-OAQYLSRUSA-N 482.671 5.697 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(C)cc(C)c2OCC(=O)O)cc1-c1cccc(F)c1 585264737 KSYSUVBYXMCZEL-UHFFFAOYSA-N 460.505 5.493 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(CC(=O)N3c4ccccc4Sc4ccccc43)C2)cc1C 585285228 CYKYDJVCIGSVCC-NDEPHWFRSA-N 474.626 5.339 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)CC3CC3)CC2)C(=O)N1 643579743 IVLBKBGPURWPGF-DEOSSOPVSA-N 454.655 5.122 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccccn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583117 HTMWENKGRRAQFG-VWLOTQADSA-N 485.628 5.250 0 40 JKAB O=C(c1cccc(C(F)(F)F)c1)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643589665 YYUCAGBJFSREOY-UHFFFAOYSA-N 472.551 6.445 0 40 JKAB CCCn1c(SCc2nc(-c3ccc(C(C)(C)C)cc3)no2)nc2ccc(F)cc2c1=O 669560110 PFVALTUKGQFNOC-UHFFFAOYSA-N 452.555 5.585 0 40 JKAB COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCCc3ccco3)ccc2c1 1547208591 SRBCGUSZAYFHRU-UHFFFAOYSA-N 471.509 5.408 0 40 JKAB c1ccn(-c2c(-n3cccc3)c(-n3cccc3)c(-n3cccc3)c(-n3cccc3)c2-n2cccc2)c1 636634 LLQRRQZTMPJPMZ-UHFFFAOYSA-N 468.564 6.431 0 40 JKAB CCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c3ccccc3n2)c1 648800 JQPJFVBEERHGNS-UHFFFAOYSA-N 471.582 5.592 0 40 JKAB Cc1nn(C(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c(C)c1I 649165 DVUKKOUNPADZHT-UHFFFAOYSA-N 466.706 5.025 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(OC)cc1 650879 VQYFYPSUKRUOAG-UHFFFAOYSA-N 474.586 5.245 0 40 JKAB CCOc1ccc2ccccc2c1[C@@H]1Oc2nc(SCC)nnc2-c2ccccc2N1C(=O)CC 684610 QDAGGHWJFVHLEM-SANMLTNESA-N 486.597 6.037 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cc4c(C)nn(-c5ccccc5)c4s3)n2C)c(C)c1 786999 NWWDXEJGORWPSP-UHFFFAOYSA-N 488.642 5.539 0 40 JKAB Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1 870454 YZCKRKKYLRAWFU-UHFFFAOYSA-N 481.984 5.711 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccccc2)cc1 877692 CFSULMOKXZROMG-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB CC[C@H]1CCCCN1C(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1 919855 WXEQXKIVKNSZRD-HNNXBMFYSA-N 469.529 5.063 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1cccs1)C(=O)Cc1cccs1 922459 UYEXBQIHHPVEEZ-QFIPXVFZSA-N 458.674 5.633 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccccc2)cc1 925172 RUPHXKFMOKWPGB-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1C 931834 CNDPZJKQCBKIEU-UHFFFAOYSA-N 455.627 5.264 0 40 JKAB Cc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c(C)c1 1224691 HRPKMORPJJGEQH-UHFFFAOYSA-N 456.615 5.556 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2cccc(F)c2)N2CCOCC2)cc1 1236163 IJPILBOWJUSZHS-HSZRJFAPSA-N 454.567 5.187 0 40 JKAB COc1ccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)NCc2ccccc2)cc1OC 1327040 RYXFWGDKSVAYTJ-UHFFFAOYSA-N 499.611 5.117 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)c1 1331847 OFFIXQCKHHQAQU-MUUNZHRXSA-N 482.605 5.584 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1375575 HHIMOOAGLMHTOO-QFIPXVFZSA-N 462.598 5.023 0 40 JKAB C[C@H]1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1c(F)cccc1F 1385990 LEJHYENARDHRCF-ZDUSSCGKSA-N 461.295 5.854 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4Br)c(C)oc3c2)cc1 1448060 ZULQZYOTHNPLRF-UHFFFAOYSA-N 481.298 5.884 0 40 JKAB biogenic CCCCCCSc1nnc2c(n1)O[C@H](c1c(OC)ccc3ccccc13)Nc1ccccc1-2 2086897 ZWNZLQYGCMJQTK-RUZDIDTESA-N 472.614 6.876 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 2088137 FJYIKPGPJLMVMH-WCQYABFASA-N 494.848 6.529 0 40 JKAB CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 2094722 IKSHOJIIMBTAKS-FQEVSTJZSA-N 483.586 5.320 0 40 JKAB biogenic CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)c12 2147160 GAAGGGLEQADIAD-HHHXNRCGSA-N 485.536 5.627 0 40 JKAB biogenic O=C(NCCc1ccccc1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1 2160562 CQVXXPMGKGZONV-UHFFFAOYSA-N 470.370 6.118 0 40 JKAB biogenic CCc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)cc1 2187767 HWIPTCQDBPXYHB-UHFFFAOYSA-N 471.170 5.090 0 40 JKAB Cc1cc(C)c2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3ccccc3)sc2c1 2208736 JPJLUCMPKGGNIU-QHCPKHFHSA-N 452.535 6.078 0 40 JKAB Cc1nc(N)nc(-c2ccc(OCc3cccc(Cl)c3)cc2O)c1-c1ccc(Cl)cc1 2217756 RUEUDBCJFUHJLX-UHFFFAOYSA-N 452.341 6.293 0 40 JKAB biogenic Cc1ccc([C@@H]2c3c(C)nn(-c4ccccc4C(F)(F)F)c3N=C3Sc4ccccc4N32)cc1 2236123 JVHZDHAYCCXOTL-HSZRJFAPSA-N 476.527 7.211 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)Nc1cccc(Cl)c1 2237267 ZICFWMPXIMFZGZ-UHFFFAOYSA-N 489.384 5.536 0 40 JKAB COC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccc(Br)cc4)ccc3c2=O)cc1 2244781 GLIOGIMESUSEAW-UHFFFAOYSA-N 495.325 6.022 0 40 JKAB biogenic Cc1ccc([C@@]2(C)CC(C)(C)N(C(=O)CSc3nc(C)cc(C)n3)c3ccc(C)cc32)cc1 2280673 RIFQBQWESIJNFD-MUUNZHRXSA-N 459.659 6.324 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccc(Br)cc3)sc3c2CCCC3)c(C)c1 2283102 RMEHGPBTDMHKOU-UHFFFAOYSA-N 483.431 6.511 0 40 JKAB Cc1ccc(N2CP(c3ccccc3)CN(c3ccc(C)cc3)CP(c3ccccc3)C2)cc1 2334000 ZMCCTXJIEJYRSL-UHFFFAOYSA-N 482.548 7.075 0 40 JKAB CC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 2351085 AZQOXFQMCXXGRK-UHFFFAOYSA-N 462.596 5.274 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)cc1OC 2423986 WRNGYFPNOGVJGO-VWLOTQADSA-N 489.955 5.560 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1 2439840 CVQZTTNMKPZKIL-UHFFFAOYSA-N 479.005 5.793 0 40 JKAB CCC[C@@H](CNC(=O)COC(=O)c1oc2ccccc2c1COC)c1ccc(Cl)cc1Cl 2651977 LEFMFSVJRIAIJM-HNNXBMFYSA-N 478.372 5.743 0 40 JKAB Cc1cccc(-n2nc(-c3ccc(Cl)c(Cl)c3)c(Cl)c2-c2ccc(Cl)c(Cl)c2)c1 2733545 DFPXVYLUDHUTNT-UHFFFAOYSA-N 482.625 8.782 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)/C(=C/c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1 3211639 BXUHGAMBTTXAAH-HKSLHJNNSA-N 481.542 7.473 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 3211689 VXEVLJSBZAFSRR-YQORSWRPSA-N 498.298 5.609 0 40 JKAB O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc(Br)cc1F 3219608 CIHOITLZCDPXHF-UHFFFAOYSA-N 456.311 5.292 0 40 JKAB O=C(CCN1c2ccccc2Sc2ccccc21)OCC(=O)c1ccc(C2CCCCC2)cc1 3248658 ZGIKDXLRMQGOIN-UHFFFAOYSA-N 471.622 7.153 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccc(Cl)cc2Cl)n1Cc1ccccc1)CCCC3 3269386 ZQEKJRYZKWTMOH-UHFFFAOYSA-N 487.477 6.984 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCC2)c(Br)c1 3294886 NQTRSMNLRWGFNM-UHFFFAOYSA-N 489.414 6.001 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)sc(C)c1-c1ccc(C)cc1 3344182 HNMNRXLBHVYXQZ-UHFFFAOYSA-N 496.585 5.152 0 40 JKAB COc1ccc(C(=O)COC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)c(OC)c1 3344567 VLOXZRNKMCYLQN-UHFFFAOYSA-N 473.497 5.802 0 40 JKAB COc1ccc(NC(=O)c2ccc(NCC(=O)Nc3ccccc3Oc3ccccc3)cc2)cc1 3487027 XOWAADCHKDVBCF-UHFFFAOYSA-N 467.525 5.790 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1C 3655503 KYUPAPCFEJGGTO-QGZVFWFLSA-N 492.369 6.449 0 40 JKAB COCCCn1c(SCC(=O)OCc2ccccc2)nnc1-c1ccc(C(C)(C)C)cc1 6075540 CUWGMCKPQJSMFZ-UHFFFAOYSA-N 453.608 5.115 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)c(OC)c1 6136504 MGZWJCFHJUBGCA-UHFFFAOYSA-N 481.577 6.482 0 40 JKAB Cc1cc(C)nc(Sc2nc(N3CCCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)n1 6194637 AOOXGIVRCFBWOJ-UHFFFAOYSA-N 483.645 6.280 0 40 JKAB CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 8455275 GUUTYHPPWUKZQX-CWFSZBLJSA-N 453.991 6.472 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2nc(C)c(C(C)=O)s2)cc1OC 8694360 ZFMBJXOLKNFYHI-IBGZPJMESA-N 455.967 5.680 0 40 JKAB O=C1Nc2ccc(Br)cc2[C@@]12Oc1ccc(Cl)cc1[C@@H]1CC(c3ccccc3)=NN12 8717663 CNZXEXKWDVNICG-NZQKXSOJSA-N 480.749 5.451 0 40 JKAB O=C(CSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2)c1cccs1 8767412 XHAYMPUHQJMXFX-UHFFFAOYSA-N 498.673 6.694 0 40 JKAB CCn1cc(/C=C(\NC(=O)c2ccco2)C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 8777941 DWUSRJBIKFTNPJ-OYKKKHCWSA-N 484.531 5.004 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(C)c4OC)ccc3Cl)nc2c1 8833060 OIAYRIHUOODRTH-UHFFFAOYSA-N 479.989 6.154 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Br)ccc3o2)c1 8835428 SSGYGQVNBJFHNX-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCc4c(F)cccc4Cl)nn3)s2)cc1 8875833 TXBQJQZWBCYOIG-UHFFFAOYSA-N 457.983 6.669 0 40 JKAB Cn1c(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nnc1-c1ccc(Cl)cc1 8893536 GFRFMNMTGDXNNT-GOSISDBHSA-N 475.401 5.103 0 40 JKAB CCC[C@@H](Nc1nc2ccc(C)cc2s1)P(=O)(Oc1ccccc1)Oc1ccccc1 8925898 KSPQMCRSVYKRKF-QHCPKHFHSA-N 452.516 7.494 0 40 JKAB Cc1ccc(OS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2C)c(-n2nc3ccccc3n2)c1 8989970 YCFROPAYZGVKMZ-UHFFFAOYSA-N 498.564 5.057 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O 9128149 ZTFVSYNUMNCQJJ-UHFFFAOYSA-N 485.487 5.144 0 40 JKAB CSc1nc(N2CCC(C)CC2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 9158763 MPOMQAQIKHGWHA-UHFFFAOYSA-N 456.681 6.172 0 40 JKAB CN(C)c1ccc([C@H]2CC(c3ccccc3)=C[C@@](O)(c3ccccc3)[C@@H]2C(=O)c2ccccc2)cc1 9183461 AGKGTKLNZNOLMA-IALKSABESA-N 473.616 6.710 0 40 JKAB CCOc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)ccc1O 9186433 LIEPOPJIKJBLKK-ZPJFYFFZSA-N 474.601 5.251 0 40 JKAB biogenic,in-vitro Cc1ccc(-n2c(SCC(=O)c3ccc(N4CCCC4=O)cc3)nnc2-c2cccnc2)c(C)c1 9207155 HVVRWJIVXNVOID-UHFFFAOYSA-N 483.597 5.048 0 40 JKAB O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)c1ccc(NC(=O)c2ccccc2)cc1 9245488 XSBHJTLZTOJUFD-UHFFFAOYSA-N 481.480 5.565 0 40 JKAB COc1ccc(C(=O)CSc2nnc(CC(=O)Nc3ccc(C)cc3C)n2-c2ccccc2)cc1 9265165 JDRPCNQXRKFMEG-UHFFFAOYSA-N 486.597 5.049 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)c3ccc4c(c3)CCCC4)o2)cc(OCC)c1OCC 9274821 MIPQJUVTRIASPP-UHFFFAOYSA-N 451.523 5.064 0 40 JKAB COc1ccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(C)=O)cc1 9301099 JDOSOMGJNYKFSU-DEOSSOPVSA-N 471.944 5.555 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2-c2ccc(C)cc2)cc1 9309333 ACKVIIDHAGLPOI-UHFFFAOYSA-N 473.602 5.048 0 40 JKAB COc1cccc(C(=O)c2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccn23)c1 9316796 NHKUAWJRLIBMGN-UHFFFAOYSA-N 453.420 5.032 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccccc4)cc3O)nc(N)nc2C(F)(F)F)cc1OC 9409658 KJJJHWFBWHBFKX-UHFFFAOYSA-N 497.473 5.713 0 40 JKAB biogenic COc1ccc(NC(=O)[C@@H](NCc2ccc(C(=O)N3CCCCC3)cc2)c2ccccc2)cc1Cl 9582870 DDNINIORSOAUDH-SANMLTNESA-N 492.019 5.444 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)o1)N1N=C(c2cccs2)C[C@H]1c1cccs1 9586652 KOZVJVBYYXRSAL-KRWDZBQOSA-N 466.613 5.253 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1 9632626 CEDCZGWWILBVBT-UHFFFAOYSA-N 456.567 5.355 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1 9645204 XAIYSQXLCQSVHJ-UHFFFAOYSA-N 486.962 5.552 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccc(Cl)cc2)cc1 9679171 UFIDJTWHKISWDR-HSZRJFAPSA-N 478.777 6.551 0 40 JKAB COCCCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc(Cl)cc1 9716118 MITHOZNJFQVZCS-UHFFFAOYSA-N 451.379 5.019 0 40 JKAB Cc1cccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(Cc3ccc(F)cc3)C2=O)c1 9934132 JGFJVMSLHGYGJQ-JOCHJYFZSA-N 465.912 5.154 0 40 JKAB CC(C)CC(=O)n1nc(NCc2c(F)cccc2Cl)nc1NCc1c(F)cccc1Cl 9948700 HNYGOYCLTLBWRM-UHFFFAOYSA-N 468.335 5.774 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC 9973155 GSPSXRKQXAXBHR-RGZVIEDOSA-N 479.385 5.011 0 40 JKAB COc1ccc(C)cc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 10111823 JQLMQZKYOHAFBV-NRFANRHFSA-N 494.657 5.374 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(Br)c3)cc2C)cc1 10314742 WKFSXBVFEOEQKJ-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB CCC[C@@H](NCc1c(C)n(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1ccccc1 10315460 VSJOGYJEPHUZBW-AREMUKBSSA-N 451.441 7.936 0 40 JKAB O=C(NCc1ccccc1)c1ccccc1NC(=O)c1ccccc1SCc1ccccc1 10335745 MQYSRCSNSRIZNP-UHFFFAOYSA-N 452.579 6.161 0 40 JKAB COc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)c(OC)c1 12139870 WZVAZARWXKIWGK-LSDBWOIXSA-N 489.593 5.842 0 40 JKAB Cc1cc(-c2ccccc2)c2c(n1)sc1c(=O)n(CC(=O)Nc3ccc(F)c(C)c3)cnc12 12415062 GOIZZRUEVNESGW-UHFFFAOYSA-N 458.518 5.068 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccsc1 12483142 UJLOAQBYSSFYPH-AREMUKBSSA-N 481.061 6.163 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)c1cccc2ccccc12 12558552 BITPSUUHHAPOGA-ROUUACIJSA-N 477.609 5.152 0 40 JKAB COc1ccc(NC(=O)CN(C)[C@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 12700082 ONINHWGEORQXAL-GOSISDBHSA-N 488.613 5.178 0 40 JKAB C[C@@H](NC1CCN(Cc2ccc(Cl)cc2)CC1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 12748863 BJTDWZWGNMCPGP-OAHLLOKOSA-N 485.078 5.682 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2Cl)CC1 12843234 BNTSJTMKIFQHDQ-UHFFFAOYSA-N 472.814 5.650 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)[C@H](C)SCc3ccc(Br)cc3)c2C)cc1 12945237 FDNYRHDAMDTXSD-KRWDZBQOSA-N 458.425 5.820 0 40 JKAB Cc1ccc(C)c(C(=O)[C@H](C)Sc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)c1 12974454 RLRMAGGNVIRUML-IBGZPJMESA-N 472.614 5.241 0 40 JKAB O=C(Nc1nc(-c2ccccc2Cl)c(-c2ccccc2Cl)s1)c1cccnc1N1CCCC1 13098598 RTMUESGFBVMXRS-UHFFFAOYSA-N 495.435 7.031 0 40 JKAB COc1ccc2c(COC(=O)c3c(C)nn(Cc4ccccc4Cl)c3Cl)cc(=O)oc2c1 13148531 DMJBYKFSGDICGE-UHFFFAOYSA-N 473.312 5.019 0 40 JKAB CC(C)(C)c1nnc2n1N[C@@H](c1ccc(F)cc1)[C@@H](C(=O)c1ccc(C3CCCCC3)cc1)S2 13150370 JOIZAFONRNOYAP-UPVQGACJSA-N 478.637 6.404 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494988 RFXOKQYPLZQEBU-AREMUKBSSA-N 488.611 5.621 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499576 CYPSAXRFPDSUPS-SANMLTNESA-N 488.636 5.773 0 40 JKAB COc1ccc(CN(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2Cl)cc1 13502083 SLKKAOYERMJOPA-AREMUKBSSA-N 492.019 5.576 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C)cc2)c(OC)c1 13502216 LIKHRWXUXNZRFB-MHZLTWQESA-N 487.600 5.244 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H](C)Oc1ccccc1Cl 13870821 ZOBWNBFVQNPIGY-LBPRGKRZSA-N 485.824 6.129 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OCc1ccccc1Cl 13925189 WCFQLDHRKRPYIB-BKUYFWCQSA-N 468.336 6.316 0 40 JKAB CCc1c(-c2ccc(OC)cc2)nn(Cc2c(F)cccc2Cl)c1-c1ccc(OC)cc1 13960618 RCNQHKXWUDTKHD-UHFFFAOYSA-N 450.941 6.638 0 40 JKAB COc1ccc(-c2cc(C(=O)OCc3ncc(-c4ccccc4)o3)c3ccccc3n2)cc1OC 14075195 XEKOJNNUUNVVQD-UHFFFAOYSA-N 466.493 5.931 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 14123299 YNGKHBNVHZYZQX-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB COc1cc(Br)c(CC(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)cc1OC 14167900 ISOGJZVNURWXGA-UHFFFAOYSA-N 484.350 5.292 0 40 JKAB C[C@H](CNC(=O)[C@@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccccc1 14244493 CFCKLCBZDBZMBV-IAGOWNOFSA-N 463.628 5.193 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3O)oc2c1 14270136 HKNYDIUZARXVRF-UHFFFAOYSA-N 472.353 5.942 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)CSc4ccc(Cl)cc4)cc3n2)c(C)c1 14278576 GDDKZOXVSQFGLK-UHFFFAOYSA-N 494.064 6.268 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)cc(OCC)c1OCC 14278971 JRDCXMPXAVQLNR-UHFFFAOYSA-N 487.552 6.217 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 14739453 FWZFEOIKRUORPF-UHFFFAOYSA-N 469.434 5.465 0 40 JKAB COc1ccc([C@H]2CC(=O)Nc3sc4c(c32)CC[C@@H](C(C)(C)C)C4)cc1OCc1ccccc1F 15106497 WAHZXCYLGQNCQF-TZIWHRDSSA-N 493.644 7.100 0 40 JKAB Cc1ccc(-n2c(-c3ccccc3)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 15277396 VULXEYMQCMPUIL-DQSJHHFOSA-N 452.583 5.544 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 15418892 RZJPCOJBSOIJDT-UHFFFAOYSA-N 464.465 5.076 0 40 JKAB CC1CCN([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)c2cccs2)CC1 15859996 HVPCEGPDCUDRGM-IBGZPJMESA-N 474.424 5.369 0 40 JKAB CCOCc1c(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)oc2ccccc12 16044033 MXBMMKKQNJUOBF-HSZRJFAPSA-N 498.362 6.813 0 40 JKAB C[C@H](NC(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)C12CC3CC(CC(C3)C1)C2 16044329 UETTVUWTCYILAO-SBNSQYLKSA-N 475.507 5.843 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2)C(=O)NCC1CCCCC1 16044675 BGSGVIMOPOIQIP-CSRGTXSUSA-N 474.626 6.025 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2OCc2ccccc2Cl)N1c1ccc(F)cc1 16138883 GJGCZXDKIQMRBB-GDLZYMKVSA-N 499.973 6.986 0 40 JKAB Clc1cccc(Cl)c1COc1cccc(CNc2cccc(-c3nc4ccccc4s3)c2)c1 16545525 MACODSIWDXMPOV-UHFFFAOYSA-N 491.443 8.461 0 40 JKAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3cccs3)cc2c1 19220718 SBVPGLROYMXKAY-VWLOTQADSA-N 498.656 5.431 0 40 JKAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(OCCSc2ccccc2)cc1 20110324 XVYUSHWARAFCFM-JOCHJYFZSA-N 476.598 5.019 0 40 JKAB CCOc1ccc(-c2nc(SCC(=O)NC3CCCC3)c(-c3ccc(OC)c(OC)c3)[nH]2)cc1 20182343 SVIDIUNIYHXYDW-UHFFFAOYSA-N 481.618 5.311 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(OC)c(NC(=O)c4cc(Cl)ccc4OC)c3)nc2c1 20573335 MAXBJWUBQHXTKT-OAHLLOKOSA-N 464.949 6.931 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)COc4c(C)cc(C)cc4Br)cc3n2)cc1 20610005 YLWYYAVBYUSVPS-UHFFFAOYSA-N 465.351 5.126 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)nnc2c1-c1ccccc1 21006153 ONTVIBFNEVGZQY-UHFFFAOYSA-N 465.513 5.291 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccc(Cl)c(Cl)c1 21576880 XNIRJXXWKBWYCZ-UHFFFAOYSA-N 494.378 5.954 0 40 JKAB CCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 22074073 VHYAMDXMVMGNCB-UHFFFAOYSA-N 461.227 6.623 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1 22277240 TUAZPSHKKSTUFS-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)COc2ccccc2Cl)cc1 22751150 AFZYQMFRBZQNAB-UHFFFAOYSA-N 492.786 6.436 0 40 JKAB CN(Cc1nc2ccccc2[nH]1)C(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1 24978642 HDIXBZQHFOCZSK-UHFFFAOYSA-N 482.491 5.163 0 40 JKAB C(=C/c1nc2c(ccc3ccccc32)s1)\c1cccc(/C=C/c2nc3c(ccc4ccccc43)s2)c1 25391846 PRGIFYQMAWFBNF-KLCVKJMQSA-N 496.660 9.553 0 40 JKAB COc1ccc(OC)c(NC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c1 25393279 QCJUDCXBHNLLRT-UHFFFAOYSA-N 453.542 5.063 0 40 JKAB COc1cc([C@@H]2NC[C@@H](c3ccc(Cl)cc3Cl)c3c2[nH]c2ccccc32)cc(OC)c1OC 25461336 STSQQIFVGFWTEQ-UUOWRZLLSA-N 483.395 6.325 0 40 JKAB O=C(Nc1c(-c2ccccc2)nc2c(Br)cc(Br)cn12)c1cccs1 26963112 LNUWXLIPICOBHT-UHFFFAOYSA-N 477.181 5.840 0 40 JKAB CCCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 27663522 RUFXIGVBMQUNIN-NRFANRHFSA-N 488.005 5.218 0 40 JKAB O=C(Cc1noc2ccccc12)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 29956556 NCIYSFKCCSPVNU-QFIPXVFZSA-N 450.420 5.171 0 40 JKAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(OCc3cccc(C)c3)cc2)cc1 31932084 RVETZLZEPMKZEX-UHFFFAOYSA-N 488.613 5.210 0 40 JKAB Cc1cc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087608 BHLSKCONWYFGQG-MRXNPFEDSA-N 490.050 5.100 0 40 JKAB Cc1ccc(C2=Nn3c(COc4cc(C)ccc4Cl)nnc3S[C@@H]2c2ccccc2)cc1 33579951 PAZJHVRKNIEZAN-XMMPIXPASA-N 460.990 6.227 0 40 JKAB CCc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)C(O)=NC2=S)cc1 33615892 FQQRBGZNIRIXGY-PDGQHHTCSA-N 471.365 6.487 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 33626683 ICFDVISRNHVLIL-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2c(C)cccc2C)cc1 34737794 BSBZGUQTFQCCHQ-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2-c2ccc(C)cc2)c1 35419670 DHVPCQOWSUQNLC-UHFFFAOYSA-N 488.613 5.511 0 40 JKAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)[C@@H](Sc1ccccn1)c1ccccc1 35655335 PHWBLBKMQDGHKN-IBGZPJMESA-N 468.604 5.837 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 35818662 VHFYPCAWFMUHHF-UHFFFAOYSA-N 466.547 6.090 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 36020281 YKOPWPOFWMYZJZ-YGQGITLWSA-N 472.710 6.204 0 40 JKAB biogenic,in-vitro COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc(F)cc2)[C@@H]3c2ccc(OC)cc2)cc1 38203812 REQMDWXLTSMBAH-YEPXRUFLSA-N 470.544 6.280 0 40 JKAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 38755632 MWUBBMVHQMOVEE-LJQANCHMSA-N 487.021 5.780 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 39852253 SVXHHHYTIRGQIL-UHFFFAOYSA-N 457.477 6.271 0 40 JKAB COC(=O)c1[nH]cc(-c2c[nH]c3cc(Cl)c(Cl)cc23)c1-c1c[nH]c2ccc(Cl)cc12 40952002 HJXJUNZGSRTQEN-UHFFFAOYSA-N 458.732 7.058 0 40 JKAB biogenic CCc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 44792215 MAHHFPQPLYYWDY-UHFFFAOYSA-N 477.413 5.068 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c(C)c1 44839642 MAFKNOSSCANQAC-NRFANRHFSA-N 450.604 5.521 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccccc1 44842656 TVOCDQMBHVCZGS-NDEPHWFRSA-N 488.584 5.235 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COc2ccccc2-c2nc(-c3ccccc3Cl)no2)cc1 46012347 AACAJUWJMOBJQS-UHFFFAOYSA-N 477.904 5.251 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1 57313649 DDTNFFZDPLRFLJ-DTQAZKPQSA-N 495.560 6.290 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641431 KUYKRWRNPXPGTC-VWLOTQADSA-N 490.627 5.569 0 40 JKAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccc4nc(C5CCC5)[nH]c4c3)[nH]c(=O)c2c1C 58202151 KCGMNLZLVFBRQF-ZDUSSCGKSA-N 467.620 5.006 0 40 JKAB O=C(c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccc(Br)cc12)C(F)(F)F 59109425 RULNUWVYOCTAEK-UHFFFAOYSA-N 451.069 6.504 0 40 JKAB O=C1OC(c2cccc(Cl)c2)=N/C1=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1 59195104 WNBVZTXEAOVDIL-RGVLZGJSSA-N 482.717 5.666 0 40 JKAB COc1cc(/C=C2/N=C(C)OC2=O)cc(Br)c1OCc1ccc(Br)cc1 59484405 PXZVWJCAZZQHBK-LZYBPNLTSA-N 481.140 5.115 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(NC(=O)N3CCCCCC3)cc2)cc(OCC)c1OCC 62580051 UKUCWDIRABAQPR-UHFFFAOYSA-N 469.582 5.543 0 40 JKAB Cc1nc(SCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)nc(O)c1Cc1ccccc1 65331002 OTGWIVZNELZRNZ-UHFFFAOYSA-N 474.464 5.322 0 40 JKAB Cc1cc(-n2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nc3ccsc3c2=O)ccc1F 67673700 NGJYOPARNDEDHN-KRWDZBQOSA-N 481.618 5.124 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cc(OC)cc(OC)c2)cc1 71328039 UNQJPVGQXRMXRJ-UHFFFAOYSA-N 469.607 5.192 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)ccc12 100762608 NHLIECAJDXAXPA-HDICACEKSA-N 457.567 5.290 0 40 JKAB Brc1cc(Br)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccncc1)O2 102722943 MRQQHZBKFCLAGA-FPOVZHCZSA-N 485.179 5.849 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc(OCc5ccc(F)cc5)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 102789284 VPQAUGJTOGTEGR-DGPALRBDSA-N 498.985 7.609 0 40 JKAB O=C1/C(=C/Nc2cc(Cl)cc(Cl)c2)c2ccccc2C(=O)N1c1ccc(-c2ccccc2)cc1 102931386 MTLGIZGDZZNICY-YZSQISJMSA-N 485.370 7.300 0 40 JKAB C[C@@H](c1nn(CN(C)[C@H](C)c2nc3ccccc3s2)c(=S)n1-c1ccc(F)cc1)N(C)C 103452749 WSEKAOIJNLNYJY-JKSUJKDBSA-N 470.643 5.425 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2CNc2ccc(Br)cc2)cc1 106974542 IDLBVTOOBIQUFQ-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc([C@@H](CC(C)C)NC(=O)c3ccccc3Cl)n2C)c1 107867902 UAVIXXSZHNDNQJ-HXUWFJFHSA-N 486.041 5.025 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1c(F)cccc1F)[C@H]1C=C[C@H]2C1=C(c1ccc(F)cc1)c1ccc(F)cc1 169537156 ZZYUIKPCFCGYGT-CWGXUGAXSA-N 475.441 5.667 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C1=O 205668689 GKWNCRKITJNKTO-LICLKQGHSA-N 466.342 5.172 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](CC(C)C)c3ccccc3)ccc2Cl)c(C)c1 216298567 GDTIQZHTRZXPEB-DEOSSOPVSA-N 485.049 6.275 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(Br)cc4)o3)N21 222711886 UOOMEVDPHUOZLF-TYCQWZJGSA-N 454.393 6.084 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 222752061 GORFCKGHVUOBAJ-HXUWFJFHSA-N 473.803 5.660 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)NCc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 222754691 GQHPSLFNIMCNNZ-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 222938272 SQEAMJSUVMYOFQ-OAHLLOKOSA-N 469.840 5.911 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223347573 NZKHRYXZYVSJIW-AREMUKBSSA-N 479.020 5.112 0 40 JKAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223669114 JPHYZONRSRWAKE-LEWJYISDSA-N 476.385 5.184 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1 223758899 CWDGWQIIQOKIFD-LJQANCHMSA-N 459.055 5.358 0 40 JKAB O=C(NCC1=CCCCC1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 223761347 DVBHQPVTZMTTIS-UHFFFAOYSA-N 460.599 5.312 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 223818031 BSPGKBAWHWLQTB-NRFANRHFSA-N 453.385 5.399 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224108051 OEEDXKRGAHQCFY-KRWDZBQOSA-N 467.462 5.416 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 224185766 VNQGCEAOFHXIRN-HHHXNRCGSA-N 477.048 5.666 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 224200118 BRVMBAYXMCFQPC-SANMLTNESA-N 466.691 5.711 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccc(C)c(C)c3)c2)cc1 224296063 KGCCSAIUACNLJI-UHFFFAOYSA-N 461.558 6.100 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)cc1 224312217 POHBDGYUCXMSBH-FTJBHMTQSA-N 454.599 5.675 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C 224567428 OCXQSGPWWMJANJ-RUZDIDTESA-N 468.663 5.103 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1cc(C)cc(C)c1C 224615525 NHIWNENQBIPLIX-UHFFFAOYSA-N 491.937 7.514 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224644660 FZJMDXAPRDYMIU-IBGZPJMESA-N 459.055 5.607 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1CSc1ccc(C)cc1 224663613 RWCYHFTXZZZCBB-UHFFFAOYSA-N 479.951 7.611 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224733922 XSKALTQHVHJIKF-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224800519 SQMHGTCQRLLTIV-UHFFFAOYSA-N 470.566 5.060 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)c1 224846129 LZCNMQXXHSRQAQ-LOSJGSFVSA-N 462.619 5.583 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1)c1ccc(OC)c(C)c1 224883555 JCOJUQSSUAUZRZ-RUZDIDTESA-N 494.657 5.468 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)o2)cc1 224912585 AFIIAUSUMRHZJY-UHFFFAOYSA-N 487.987 5.941 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224948417 CFSPYSZESUDFHK-MHZLTWQESA-N 460.593 5.150 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 225005104 NRWOPFIVMZFKDX-VWLOTQADSA-N 452.664 5.485 0 40 JKAB Oc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225052515 VYFANWLUTHGRMX-UIOOFZCWSA-N 469.614 5.053 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225089054 PMUPPSZEQWANKJ-ROUUACIJSA-N 481.489 5.867 0 40 JKAB CCn1c(=O)sc2cc(NC(=O)C3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21 225110982 VYQQTUUEKZKMOY-UHFFFAOYSA-N 464.418 5.240 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 225120138 SRXBBFIWYMRDPO-IAGOWNOFSA-N 495.845 5.122 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225188496 XORUCEBWANLCLU-RUZDIDTESA-N 485.628 5.222 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)C(C)C)c2ccc(Oc3ccccc3)cc2)cc1 225212717 BMLHRLPAYBIZAZ-NRFANRHFSA-N 466.603 5.143 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 225247850 APVPBXBWMGCXJO-GJZGRUSLSA-N 471.812 5.358 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 225248351 VMFMGYFOZGJBDB-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225558838 FTFUCRZQJLXRFQ-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCCC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1 225580447 GLFOTKLQQABLBB-UHFFFAOYSA-N 471.041 5.672 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225649799 TWQOPOYXJQLYAZ-QGZVFWFLSA-N 479.448 5.612 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1F 225691435 VECOSKYEPMQQDT-RRPNLBNLSA-N 499.615 5.321 0 40 JKAB CC(C)(C)c1ccc(-c2noc(CNC(=O)c3cccc(OCc4ccccc4Cl)c3)n2)cc1 225781341 VKFPKPCGCCOJHX-UHFFFAOYSA-N 475.976 6.197 0 40 JKAB CCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225783494 XTJOMQCEKGQEEO-UHFFFAOYSA-N 458.992 5.128 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccccc3C(F)(F)F)ccc2n1Cc1ccccc1Cl 225798843 WKPBXKXZVPVVEF-UHFFFAOYSA-N 498.935 5.584 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1nc(N2CCCC2)cc(N2CCCC2)n1 225987485 ZQJVIXJWGSFEME-UHFFFAOYSA-N 499.128 5.519 0 40 JKAB CC(C)c1ccc(/C=C2\C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)cc1 226762861 RVEHJIMXFYBNSK-ANYBSYGZSA-N 450.626 6.609 0 40 JKAB O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3Cl)cc2)c1 226860924 LYXUTOHDNQMLKR-UHFFFAOYSA-N 472.733 5.938 0 40 JKAB C[C@@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CCCc3ccc(Cl)cc3)CC(=O)O)ccc2O1 257206804 BEXXIYVOAPTEEG-MUUNZHRXSA-N 495.978 5.575 0 40 JKAB CCOc1ccc(-c2cc(C(=O)N3CCC[C@@H](c4ncc(Cc5ccccc5)o4)C3)[nH]n2)cc1 257222422 DTFFMPBMCJDQPL-OAQYLSRUSA-N 456.546 5.074 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)cc1NCc1ccncc1 257267716 MINFUIHSWUIJBU-QHCPKHFHSA-N 466.585 5.345 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408554376 RTJQSLROGNTQEL-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1NC(=O)c1cccc(Cl)c1 408558756 SUOSJGKKJMYMMG-UHFFFAOYSA-N 462.980 5.124 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)ccc1OCc1ccc(Cl)cc1Cl 408605431 HFDJNMHQLNDJOZ-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)NC(=S)N1 408606106 OATSSVYGZWFNLT-FQEVSTJZSA-N 458.370 5.685 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408607845 QPJQNGXKOFGIAY-VWLOTQADSA-N 488.634 5.366 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2ccc(C)cc2)cc1 408611124 RTQFYOFXNNFSPX-NRFANRHFSA-N 482.671 5.050 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(OC(C)C)c3)ccc2C)c1 408622340 VWAZJVJOICWHKV-UHFFFAOYSA-N 452.576 5.452 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccc(Cl)cc1Cl)Sc1nc2ccccc2[nH]1 408632633 GBLCJLBXICMILY-NHDPSOOVSA-N 471.365 6.667 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)c2)c(C)c1 408647748 VMLSWPVENGDKQL-HXUWFJFHSA-N 475.976 5.509 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(C)c(C)c3)cc2)c1 408669668 XZTDQZAJSCMKAG-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2cccc(Cl)c2)c(C)c1 408694883 MXQMGBIYEJWVMU-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408695575 RJGQUKAHVWBKQU-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1 408714208 LGNIIMPFQJAZQM-UHFFFAOYSA-N 464.953 5.923 0 40 JKAB Oc1nc(-c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)nc2sc3c(c12)CCCC3 408734173 FDFVYXUPKXFBCM-UHFFFAOYSA-N 480.420 7.253 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(NC(=O)c4ccc(C)cc4)cc3s2)c1 408750203 LMGBQQUTSMZTPN-UHFFFAOYSA-N 450.585 6.167 0 40 JKAB O=C(O)Cc1sc(Nc2cc(Cl)cc(Cl)c2)nc1-c1ccc(Oc2ccccc2)cc1 408883610 VSBSJRWUGIULMM-UHFFFAOYSA-N 471.365 7.280 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)c1 408920775 MRCCGHSVCWBFEB-UHFFFAOYSA-N 468.644 5.309 0 40 JKAB Cc1ccc(C)c(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 408938666 QXPKUXRMKOJVSB-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB N=C1S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1c1ccc2c(c1)OCO2 408979558 RMVLCNNUPVFURX-HGNJTZEFSA-N 459.310 6.038 0 40 JKAB COc1ccc(NC(=S)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1 408981673 WCMIPOUFDDXPCT-UHFFFAOYSA-N 474.636 6.904 0 40 JKAB Oc1nc(-c2ccccc2OCc2ccc(Br)cc2)nc2sc3c(c12)CCCCCC3 408993943 XPPSFJLENRUNTJ-UHFFFAOYSA-N 495.442 7.064 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(C)cc3)c(Br)c2)C1=O 409062355 SLCZYVHXAWZPSP-MOSHPQCFSA-N 460.393 6.173 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2)N(Cc1ccccc1)Cc1ccccc1 409135775 SGFWPHLUJAZQKQ-OUXKRDRZSA-N 498.670 7.826 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 409155767 MVJOHKGSUGJRME-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 409192907 FVRCZLIOWDIIAK-YDZHTSKRSA-N 479.388 7.237 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4c(F)cccc4Cl)C3=O)cc2)cc1 409230310 YDMNYUBAULBMQF-XKZIYDEJSA-N 469.990 7.175 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc3ccccc23)N[C@@H]1c1ccccc1OCC 409333343 GNZCYCUIXRUQKS-RUZDIDTESA-N 460.599 6.009 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O 409343089 IAYQSWREPZIJOC-MYYYXRDXSA-N 481.577 5.673 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OC)n(Cc2ccccc2)n1 585263489 WRBUVVDQAOCNKE-UHFFFAOYSA-N 470.569 6.080 0 40 JKAB CC[C@H](C)c1cccc2c1OC(C)(C)[C@H]1C[C@H](C(=O)O)[C@H](CCc3cccc(OC)c3)O[C@H]21 585265501 GLYYMIYALQDQAC-BJMSNIBHSA-N 452.591 6.160 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCC4(O)CCCCC4)cc3)C2)c1 585272406 KNZRXRJDLMMQJM-MHZLTWQESA-N 474.041 5.128 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCCn4cc(C)cn4)cc3)CC2)c1 585273776 QTEHLDXSGGYEQH-MUUNZHRXSA-N 498.067 5.418 0 40 JKAB Cc1nnc(-c2ccc(C(=O)N3CCCCCCCN(C(=O)CC(C)C)c4ccccc4C3)cc2)o1 643553272 HNROZTOGPANCAS-UHFFFAOYSA-N 488.632 6.031 0 40 JKAB CCN1CCOc2ccccc2CCCCC2(CCN(Cc3cnc4ccccc4c3)CC2)C1=O 643563762 SERUJIFTOAOFGZ-UHFFFAOYSA-N 471.645 5.471 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2cccc(F)c2)Cc2cc(-c3ccncc3)ccc21 643563830 YZVZLXSNBVNNBL-UHFFFAOYSA-N 475.608 5.833 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(-c3cccc(C(=O)O)c3)ccc21 643571069 UTQZAKZAMLGJJO-UHFFFAOYSA-N 450.623 6.217 0 40 JKAB CN(CCCC[C](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C 1560407700 UVMVTYRQDMGBQZ-UHFFFAOYSA-N 481.569 5.179 0 40 JKAB CC(C)CNC(=O)C[C@H]1CC2(CCN(C(=O)c3cccc(Cl)c3)CC2)Oc2ccccc21 2055806645 IEZNPMHVYGWXFX-FQEVSTJZSA-N 454.998 5.043 0 40 JKAB CC(=O)[C@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O 2332242327 DKDIARNUOPAFKR-AUNFRWJJSA-N 472.666 6.507 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3cc(F)ccc3F)c3cc(Br)ccc3n2)c1 667527 QVYVQOZRVXXDPT-UHFFFAOYSA-N 469.285 6.203 0 40 JKAB CC1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Br)cc2)N3)CC1 675300 DNJCLKMETDTTAP-WBVHZDCISA-N 471.321 5.178 0 40 JKAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCCCC1 714894 ZALCLGVEPQGHAO-WBVHZDCISA-N 461.315 5.866 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 844956 NTKNGMGRPATMLP-UHFFFAOYSA-N 469.225 6.113 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)Nc2ccc(F)cc2)cc1 884185 QRZBIAAIAKIWDF-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(Cl)cc1 902520 QNWOSINSVQRZDF-QHCPKHFHSA-N 466.944 5.106 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2C[C@@H]2CCCO2)c1 915558 KEAOPGFOTISOCB-FQEVSTJZSA-N 486.041 5.070 0 40 JKAB Cc1cc(C)nc(SCc2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)o2)n1 925076 BNXLDDRZPAQETD-UHFFFAOYSA-N 463.588 5.226 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1 1353908 XIEKKOCOYVOXDK-HHHXNRCGSA-N 488.609 5.600 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccncc2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)cc1 1354155 UYONAYBMPHZLFI-HHHXNRCGSA-N 485.609 5.094 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N(CCC1=CCCCC1)C(=O)c1ccco1 1382700 PTDKYDZXPIMGNM-XMMPIXPASA-N 454.998 6.066 0 40 JKAB Cc1cc(Cl)ccc1OCCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1772075 UJVCFSMCJVNBHA-UHFFFAOYSA-N 481.423 7.318 0 40 JKAB CCN(CC)c1ccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)cc1 1895770 BCEIMCPLBKSXDP-UHFFFAOYSA-N 463.632 6.417 0 40 JKAB COc1ccc2c(c1)N(C(=O)c1sc3ccccc3c1Cl)C(C)(C)c1ssc(=S)c1-2 2086407 UIGXQNDBUKLJEC-UHFFFAOYSA-N 490.096 7.978 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(Br)c1OCc1ccccc1Cl 2093996 YRRVOJCEJZLHEY-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB CCCOC(=O)c1ccc(N2COc3c(cc4c(-c5ccc(OC)cc5)cc(=O)oc4c3C)C2)cc1 2120669 RHUZSLLMRMDGNI-UHFFFAOYSA-N 485.536 5.700 0 40 JKAB biogenic Cc1cc(C)cc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(C)c(C)c2)c1 2143308 OJHANYYECZZVLD-UHFFFAOYSA-N 477.655 6.029 0 40 JKAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)c3ccccc3)c12 2147163 GAAGGGLEQADIAD-MHZLTWQESA-N 485.536 5.627 0 40 JKAB biogenic Cc1cc(C)c2c(COc3ccc4c(=O)c(-c5ccc(Cl)cc5)coc4c3)cc(=O)oc2c1 2152097 OBQHAQZKVBLCIP-UHFFFAOYSA-N 458.897 6.416 0 40 JKAB biogenic CCOc1c(/C=C2\C(=O)N(c3ccccc3)C(=S)N2c2ccc(CC)cc2)cc(Cl)cc1OC 2177785 YVRNRXADHLUZCU-XQNSMLJCSA-N 493.028 6.489 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1 2188162 TVNMTYNZCZSNRA-HAVVHWLPSA-N 475.566 5.405 0 40 JKAB Cc1cccc2c(C(=O)OCC(=O)c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)nc12 2194214 AHUBQRIFAJBROP-UHFFFAOYSA-N 450.321 6.557 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@H](C)C2 2195200 JMQJWFHFYQWMCS-NSHDSACASA-N 493.075 6.045 0 40 JKAB C=Cc1ccc(COc2ccc(-c3nc(N)nc(C(F)(F)F)c3-c3ccccc3)c(O)c2)cc1 2225777 OSUFVSIZKHOGOG-UHFFFAOYSA-N 463.459 6.339 0 40 JKAB biogenic CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCc2c(F)cccc2Cl)o1 2233273 NJUOIMCMIOCPNJ-SFHVURJKSA-N 463.962 5.963 0 40 JKAB CCCCCSc1nnc2n(CCCCC)c3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3 2246802 YVHDEBKFQSRAJW-SANMLTNESA-N 452.668 6.254 0 40 JKAB CCOC(=O)[C@@](O)(c1ccc(C)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1)C(F)(F)F 2256962 ACVDUBGBFBBVBO-SFHVURJKSA-N 465.255 5.259 0 40 JKAB CSc1nc(NC2CCCCC2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 2394540 KRWLOCWWVMYGJC-UHFFFAOYSA-N 456.681 6.681 0 40 JKAB CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Cl)cc1)N(c1ccc(C(=O)O)cc1)C(=O)C2 2426139 ZNVZGOQFEJBDFR-RUZDIDTESA-N 465.933 5.514 0 40 JKAB CCCCSc1nc(N2CCC(Cc3ccccc3)CC2)c2c3c(sc2n1)CO[C@](C)(CC)C3 2432352 USWBTEJOQFEYAU-MUUNZHRXSA-N 495.758 7.284 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(CC)cc3)nc3ccccc23)sc2c1CCCC2 2741431 HMHFQFSULDXOOG-UHFFFAOYSA-N 484.621 6.834 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(C(C)(C)C)cc4)cs3)c3ccccc3n2)o1 2748156 BYMTWCHMDNQBGS-UHFFFAOYSA-N 467.594 7.477 0 40 JKAB CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(OCC)c(OC)c1 2797127 BXMNMFNQJWSFKE-UHFFFAOYSA-N 499.991 5.241 0 40 JKAB CC[C@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)Nc1ccccc1F 2969433 MOZFOHKOIQELCX-NRFANRHFSA-N 457.534 5.593 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4cccc(I)c4)ccc3o2)cc1C 3205772 HDGNDDFPPJNPGQ-UHFFFAOYSA-N 468.294 5.969 0 40 JKAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc(Cl)cc1Cl 3226304 IWZMPYNYKPYYKJ-QFIPXVFZSA-N 498.391 6.062 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)COc1c(Br)cc(Br)c2cccnc12 3233236 DBZDONOWWQSNSD-LBPRGKRZSA-N 476.168 5.116 0 40 JKAB Fc1ccccc1-c1nnc(SCc2csc(-c3ccccc3)n2)n1C1CCCCC1 3271725 VNEBLEAQRGFUIB-UHFFFAOYSA-N 450.608 7.005 0 40 JKAB O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3273291 LXEFHKGSYDIDRG-UHFFFAOYSA-N 492.444 7.767 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3cccc(OC)c3)c2c1C 3303015 KLAZHVBWEWEBKR-UHFFFAOYSA-N 466.584 6.270 0 40 JKAB COc1ccccc1OCC(=O)N(c1nc(-c2ccc(C)cc2)cs1)c1ccccc1OC 3427330 YGOABOOLFULABC-UHFFFAOYSA-N 460.555 5.879 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(C(=O)c2cccnc2)c2cc3sc(=O)oc3c3ccccc23)c1 3653923 XHSXKHKMPUSIFK-UHFFFAOYSA-N 490.562 5.055 0 40 JKAB Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2 3960657 FRKIPPLTMSQJLF-UHFFFAOYSA-N 497.496 6.234 0 40 JKAB O=C1O[C@](c2ccc(O)cc2)(c2cccc(O)c2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 4017531 FAWWPFDLAVYRNP-HXUWFJFHSA-N 456.108 6.174 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)c1 4089924 BOBCHOMJWWPSSA-UHFFFAOYSA-N 481.577 6.564 0 40 JKAB CCCSC(SCCC)[C@@H]1O[C@@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21 5520387 KUJRVGGWHPIFGU-KNOCVWDGSA-N 460.661 6.196 0 40 JKAB CS(=O)(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccccc1F 6161710 GITHPRASIAIGIU-JOCHJYFZSA-N 495.963 5.098 0 40 JKAB C(=C1\CCCC2=C1N1c3ccccc3O[C@@]13/C(=C/c1ccccc1)CCC[C@@H]3C2)\c1ccccc1 8384883 DHENNULXUODBEZ-KRHMYWARSA-N 457.617 8.391 0 40 JKAB COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2Br)c(OC)c1 8427442 PVWQOOUFHDOACW-JOCHJYFZSA-N 471.782 6.475 0 40 JKAB CCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCCCCCCCC3)cc1 8443983 VHXHEQQFYZBFEJ-UHFFFAOYSA-N 471.663 7.185 0 40 JKAB CC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)[C@H]3[C@H]4C(=O)O[C@@H]5C[C@H]3C[C@H]45)cc2)cc1 8715675 YVYMOWYJDQXWCM-RHDPRFNPSA-N 467.565 5.941 0 40 JKAB C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)n1cnc2scc(-c3ccc(F)cc3)c2c1=O 8717820 UVHHUGNTNLHXRT-LLVKDONJSA-N 462.333 5.771 0 40 JKAB Cc1cc(C)cc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 8755948 PLCKHORELQHKBD-OAQYLSRUSA-N 474.004 6.296 0 40 JKAB Cc1ccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8756115 UEELQBYDCGXTQU-OAQYLSRUSA-N 457.549 5.864 0 40 JKAB O=C(C[C@H]1c2ccccc2Sc2ccc(Cl)cc21)NCCOC12CC3CC(CC(C3)C1)C2 8783046 DAFNQAHMRSWUMA-LBEMBMLNSA-N 468.062 6.428 0 40 JKAB CC1=C[C@H](c2ccc(Cl)cc2)[C@](C(=O)O)(C(=O)n2nc(-c3ccccc3)cc2-c2ccccc2)CC1 8815574 BHBPHDUYYBUGKG-RNAHPLFWSA-N 496.994 7.106 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccccc1-c1nc2ccccc2s1 8831815 FFEMIIJGVNFOKV-JQIJEIRASA-N 456.954 7.529 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(N2CCCC[C@H]2C)cc1 8902310 ZCILSUAXLUPQHP-CYBMUJFWSA-N 482.216 5.851 0 40 JKAB COc1cc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)ccc1OCc1ccc(C)cc1 8990016 GGOIJXLFSSUGNQ-NKVSQWTQSA-N 469.871 5.859 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1ccc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nn1 9116649 PWLPGBDGAYZRPH-UHFFFAOYSA-N 487.437 6.613 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9237149 NRBSUICYDZMRCI-NHCUHLMSSA-N 461.978 5.305 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN=C1SCc1ccc(Br)cc1 9277393 ZBCULXXCHFVFSE-UHFFFAOYSA-N 490.810 5.811 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1 9281540 AJULTFPYKNPOGD-DEOSSOPVSA-N 472.504 5.945 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)cc1 9307665 IIPLAIMTKMQJEC-UHFFFAOYSA-N 463.994 5.837 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)cc1 9309511 XYWUIFCTYXRDLJ-UHFFFAOYSA-N 486.641 6.280 0 40 JKAB COc1cc2c(cc1OC)CN(C(=O)CCc1c(-c3ccc(F)cc3)[nH]c3ccccc13)CC2 9390340 YHLUXYVYLPYQMZ-UHFFFAOYSA-N 458.533 5.509 0 40 JKAB O=C(c1sc2cc(Cl)ccc2c1Cl)N(Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 9424825 AWSLDWBVGBJSJE-OAHLLOKOSA-N 488.845 5.691 0 40 JKAB COc1cccc(C(=O)Nc2c(-c3ccc(Cl)c(Cl)c3)c(=O)c3ccccc3n2C)c1 9430292 RUOQPHFOCLCFCF-UHFFFAOYSA-N 453.325 5.773 0 40 JKAB CN(C)S(=O)(=O)c1ccc(C(=O)N(c2nc(-c3ccccc3)cs2)C2CCCCC2)cc1 9492023 MIMXPDQSVMIDQE-UHFFFAOYSA-N 469.632 5.040 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1oc2ccccc2c1NC(=O)C(c1ccccc1)c1ccccc1 9518491 DEDRKUFVXVPUAE-UHFFFAOYSA-N 490.515 6.184 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)N1CCc2ccccc2C1 9607006 GEACQLAWMLCLAM-KRWDZBQOSA-N 479.005 5.305 0 40 JKAB COc1ccc([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1 9679162 SEQBXTLVTDIBQJ-DEOSSOPVSA-N 474.358 5.906 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9711754 DRBMYGCYTXKCFE-OAHLLOKOSA-N 481.672 5.450 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1 9814268 JCLAKZNFPQZMCD-UHFFFAOYSA-N 468.582 5.431 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)N1CCCc2ccccc21 9859224 MYSNYWSCTATOCY-UHFFFAOYSA-N 465.578 5.912 0 40 JKAB Cc1ccc(C(=O)CSc2nnc3n(-c4ccc(C)cc4C)c(=O)c4ccccc4n23)c(C)c1 9869684 FKCJKCHRGZVNLU-UHFFFAOYSA-N 468.582 5.242 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(F)c(Cl)c4)cc3C[C@H]2C)cc1 10326833 XAMLSCPXKNHHNC-OAHLLOKOSA-N 458.942 5.180 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)cc3C[C@@H]2C)cc1 10326924 OGBPUPPMUZLAOW-NRFANRHFSA-N 498.604 6.180 0 40 JKAB Cc1c(CC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 11867357 XDXQVCUGAVVYSQ-DFXYEROKSA-N 485.580 5.519 0 40 JKAB biogenic Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(C(C)C)cc2)cc1 12293956 YEPCPUNGVPEPQF-UHFFFAOYSA-N 452.576 5.245 0 40 JKAB O=C(CSc1nc2ccccc2cc1CC1CCCC1)Nc1ccc(Oc2ccccc2)cc1 12500122 UHXWGNGUZFEJFN-UHFFFAOYSA-N 468.622 7.491 0 40 JKAB Cc1ccc2[nH]c(S[C@@H](C(=O)Nc3ccc(Cl)cc3C(F)(F)F)c3ccccc3)nc2c1 12528752 DTXSMZHNIPECIU-HXUWFJFHSA-N 475.923 7.016 0 40 JKAB CSc1ccc(CN(C)CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)cc1 12532457 GLVNPTQBEKZSGM-GDLZYMKVSA-N 479.649 6.371 0 40 JKAB COc1ccc2c(C)cc(SCC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)nc2c1 12546877 VBYKLZYRJKVWAF-UHFFFAOYSA-N 474.582 5.722 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5cccs5)CC[C@@]43C)[C@@H]1CC[C@H]2O 12660267 ILBQPUONEWYHNJ-HKMSDQEBSA-N 456.652 5.061 0 40 JKAB COc1cc(C(=O)Nc2ccc(NC(C)=O)c(Cl)c2)ccc1OCc1ccccc1Cl 12736136 STHKBCBKHGDDFG-UHFFFAOYSA-N 459.329 5.792 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)N1CCC(Cc2ccccc2)CC1 12802448 IPNVPCWFBOTKCQ-SFHVURJKSA-N 485.053 5.009 0 40 JKAB Cc1cccc(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@@]4(C)C3=O)cc2)c1C 12864090 RJNXEYVKYCDCPE-LJAQVGFWSA-N 478.552 5.277 0 40 JKAB biogenic O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1ccccc1-c1ccccc1 12871209 QLQJQZBHWRESFM-MHZLTWQESA-N 496.636 6.042 0 40 JKAB O=C(O)c1sc2cccc(F)c2c1CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 12985884 NBSKFBYPSVLQFN-UHFFFAOYSA-N 464.547 6.106 0 40 JKAB O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccc(Oc2ccccc2Cl)cc1 13004351 BAFZMDNGXDURIZ-UHFFFAOYSA-N 463.965 5.422 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1CN(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 13095204 ZONYPTIKTDKRGC-UHFFFAOYSA-N 471.310 5.577 0 40 JKAB Cc1ccc(C2=NN(C(=O)COC(=O)c3c(-c4ccccc4)noc3C)[C@@H](c3ccco3)C2)cc1 13149090 BZGZSENACQVHQS-JOCHJYFZSA-N 469.497 5.086 0 40 JKAB CCOCCCN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(C(C)C)cc1 13498268 KNXYGOXGSYMKLZ-SANMLTNESA-N 470.679 5.469 0 40 JKAB Cc1cc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C 13498836 OEAHCHYXZXZRCP-RUZDIDTESA-N 472.637 5.286 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13501173 DSDVASXNBUVQEX-MHZLTWQESA-N 484.648 5.352 0 40 JKAB CCCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1F 13505966 SWXOLXURRYFGIM-RUZDIDTESA-N 468.594 5.125 0 40 JKAB CCc1ccc2nc(Cl)c(CN(Cc3cccc(C)c3)C(=O)COc3ccccc3)cc2c1 13562069 HBRLOPVIPUOSEW-UHFFFAOYSA-N 458.989 6.367 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1 14272300 VUBHYNVTLDGDPZ-UHFFFAOYSA-N 455.341 7.186 0 40 JKAB COc1cc(NC(=O)c2cc(Cl)cc(Cl)c2OC)ccc1-c1cc2ccccc2oc1=O 14273198 QRCZGVBKDNCMRM-UHFFFAOYSA-N 470.308 6.036 0 40 JKAB COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c(OC)c1 14274562 XQLZYQXCPSVKTM-UXBLZVDNSA-N 477.369 5.797 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1cccc(F)c1 14275345 PTGJCVJCVCKVJT-UHFFFAOYSA-N 476.385 6.536 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2ccccc2)c1 15981112 FIGXLYPSJPOBTP-JQLSNJEXSA-N 464.653 7.563 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(OC)cc2)n1[C@H]1CCCC[C@@H]1C 16043637 JCLHCOYWYAIWEB-UUOWRZLLSA-N 479.646 6.599 0 40 JKAB COc1ccc(CCNCc2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)cc1OC 16227426 ZSABRJWHDLWSBU-UHFFFAOYSA-N 476.400 5.931 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 19868295 WQTDQTJZNOISIX-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)N(C)S(=O)(=O)c2ccccc2)cc1 19935985 YCHVELHODLMXDJ-JOCHJYFZSA-N 493.412 5.393 0 40 JKAB O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(-c2cccc(Cl)c2Cl)o1 20140157 LGCOEWIQRTVTKC-UHFFFAOYSA-N 462.716 6.911 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(-c2ccc(CO)o2)cc1 20150917 DUICCTLLIGFGBY-XYOKQWHBSA-N 454.309 6.658 0 40 JKAB COc1cccc2cc(S(=O)(=O)c3ccc(C)cc3)/c(=N/c3cccc(C(F)(F)F)c3)oc12 20285574 XEGSRQFHOPRPMP-NFFVHWSESA-N 473.472 5.834 0 40 JKAB C[C@@H]1Cc2cc(C(=O)NC3CCCCCCC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448793 GFMBEURWWVAWNQ-QGZVFWFLSA-N 461.027 5.323 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)ccc1Cl 20488483 SSGIKMFAPFMFFP-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)COc4ccc(Cl)c(C)c4)cc3n2)cc1Cl 20610881 SOBHDVBOLIORPE-UHFFFAOYSA-N 457.317 5.062 0 40 JKAB CCN(C(=O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2)cc1)c1ccccc1 21964325 HQFDDQIETGJNKZ-UHFFFAOYSA-N 463.537 5.858 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c2cccc(C)c2)cc1 22275256 BSIMUCKCGVYSQL-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 22535538 QIZYSHBFKHXEDG-QFIPXVFZSA-N 499.076 5.376 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cccc(OCC)c2)cc1 22708014 SWNACYAFQHONFI-UHFFFAOYSA-N 472.368 6.416 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc5ccccc5c4)cc3n2)cc1 22716327 KTWFLSDFLXXGSB-UHFFFAOYSA-N 479.584 5.746 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)COc4ccccc4C)cc3n2)cc1 22745697 HXHSNQGCYXOKOA-UHFFFAOYSA-N 487.629 5.272 0 40 JKAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCC[C@@H]1c1nc2ccccc2s1 23989397 OPSQEGPWWZEUHA-XMMPIXPASA-N 496.636 5.167 0 40 JKAB O=C(Cn1c(COc2ccc(Cl)cc2Cl)nc2ccccc21)NCCC1=CCCCC1 25395218 ISPCIULYIKMATQ-UHFFFAOYSA-N 458.389 5.929 0 40 JKAB COc1ccccc1NC(=O)c1c(-c2ccccc2)c2c3n(c(-c4ccc(F)cc4)cn13)CCCC2 27300020 HZXAERYHEGKIQJ-UHFFFAOYSA-N 479.555 6.811 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccc(F)cc4)c(OC)c3)C2=O)o1 33423467 FCQNZOQRVOASCE-WSDLNYQXSA-N 497.500 5.029 0 40 JKAB CCc1ccc(OCc2nnc(SCc3cn4c(C)cc(C)nc4n3)n2CC(C)C)cc1 33665111 GNWWJLSIOUDNBE-UHFFFAOYSA-N 450.612 5.027 0 40 JKAB S=C(c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)N1CCCCC1 35086017 LUFNFANVZACSJH-UHFFFAOYSA-N 459.236 6.496 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCCOc2ccc(Cl)cc2)cc1 35316168 OLBXQUVOOUIVIV-QFIPXVFZSA-N 470.978 5.566 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(Cl)ccc1C)C(c1ccccc1)=N2 35372867 VLFVOAZSPOOTAS-UHFFFAOYSA-N 455.027 5.034 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)n2-c2ccc(Cl)cc2)c1 36266922 VUTDNRWHMUDTCZ-NPPFBWRTSA-N 469.054 5.929 0 40 JKAB CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)N(C)C1=S 39556610 CBEWWMDULYCMFD-JMIUGGIZSA-N 488.838 5.525 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 44846321 KLQIFTRAQMQGQK-SFHVURJKSA-N 470.616 5.232 0 40 JKAB S=c1n(CNC2(c3ccc(Br)cc3)CCOCC2)nc(-c2cccs2)n1C1CC1 48290239 GMPCWIGDRNLEJP-UHFFFAOYSA-N 491.480 5.493 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(NC(=O)c2ccco2)cc1 57270838 JRCWAGXNTSBVOL-UHFFFAOYSA-N 480.568 5.106 0 40 JKAB FC(F)Oc1ccc(/C=C2/CCCC3=C2NC(=S)N[C@H]3c2ccc(OC(F)F)cc2)cc1 57374833 DZRFTSODYJNBTQ-RYBIEJRYSA-N 464.484 5.930 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 59294317 FZKQPLMVMDFMMY-UHFFFAOYSA-N 479.945 5.881 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)c3)nc2c1 59294496 XAEPSISKELJXLN-UHFFFAOYSA-N 456.586 7.205 0 40 JKAB COc1ccc([C@@H]2N(C(=O)c3ccccc3)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1 59354184 LKAXXTHDLNRIEW-HHHXNRCGSA-N 484.577 5.558 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2nc(-c3ccc([C@H](C)NC(C)=O)cc3)cs2)cc1 59368019 JYRDJVRVAQUPDA-GJZGRUSLSA-N 455.605 5.135 0 40 JKAB O=C(C[C@]1(O)C(=O)N(C(c2ccccc2)c2ccccc2)c2ccccc21)c1ccc(Cl)cc1 59497666 NROGYPVXCWYVPG-GDLZYMKVSA-N 467.952 5.937 0 40 JKAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc(Sc3ccccn3)c(Cl)c2)no1 62626021 PLWHXLVEQQWNOH-UHFFFAOYSA-N 468.991 6.122 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4C2=Cc3ccccc3OC2)cc1 85878005 SMEQCSGJQPVTTH-IBGZPJMESA-N 468.461 5.043 0 40 JKAB biogenic C[C@@H](NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)[C@H]1C[C@H]2CC[C@H]1C2 102210150 UDCXVGGRDIVKGJ-RLIDHQHUSA-N 480.722 6.391 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 205736247 RCOXLLFUGWLFBU-VCHYOVAHSA-N 496.368 5.180 0 40 JKAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)cc2)C1 216220965 SUAYVLNUIQOSDK-FGZHOGPDSA-N 455.602 5.662 0 40 JKAB CCOC(=O)c1cc(I)c(OCc2ccccc2Cl)c(OCC)c1 216832548 IEEYZPRCPPDXML-UHFFFAOYSA-N 460.695 5.099 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 222607225 HBWUBEUYTNWZFA-OAQYLSRUSA-N 451.007 5.044 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 222703896 QQXROQVVSYTDQJ-HXUWFJFHSA-N 473.803 5.660 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 222706674 FGIXYPZEKBIAMQ-QHCPKHFHSA-N 495.516 6.175 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 222749847 IKDLHBZRALYDDW-NRFANRHFSA-N 451.394 5.013 0 40 JKAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccc(Cl)cc2)c1 222931615 CJOYLDYMRQOSTB-FQEVSTJZSA-N 497.060 5.600 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 223146101 HXRSBEXRQYUONN-KRWDZBQOSA-N 467.462 5.809 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(OCc3ccccc3Cl)cc2)cc1C(C)C 223330851 HOXKXTIVRDHBQP-IBGZPJMESA-N 451.994 6.850 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 223360456 RSLFJHOPPNJYLS-OAQYLSRUSA-N 459.373 5.079 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 223364487 NCYDZVSNIMPWAX-MRXNPFEDSA-N 485.839 5.668 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c2ccccc2)cc1 223540079 PLXKJSYOEDUFQR-UHFFFAOYSA-N 470.550 5.728 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3ccccc3C(C)(C)C)cc2C)cc1 223696612 ZMESJQDHUGNAAQ-UHFFFAOYSA-N 480.630 5.211 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 223761928 APQXJXBJYZCBSY-FNZWTVRRSA-N 481.011 5.576 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 223788924 LMPGFKPNKDNGSA-LOSJGSFVSA-N 497.649 6.058 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 223807244 HCQJGOKQBMYEQT-DEOSSOPVSA-N 459.030 5.566 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 223809122 VAJMSFGLVSZYAK-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223812231 SVLRWTQNHBYIKY-HXUWFJFHSA-N 457.014 5.120 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 223898556 CSLGYPFMRHSUOB-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 224011433 CXMPYQFIXVRPJR-MHZLTWQESA-N 472.629 5.157 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1ccc(N2Cc3ccccc3C2)nc1 224018594 PTJXIGUVRHFHFX-UHFFFAOYSA-N 479.049 5.290 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2Cl)c(C)c1 224109086 QEXYIXMZMXKIFF-UHFFFAOYSA-N 496.938 5.706 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1cccc(C)c1 224115934 DTFVIPWFOJLJBR-UHFFFAOYSA-N 455.579 6.986 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 224155193 GTRDLAJIYCARBG-VWLOTQADSA-N 499.438 5.539 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccccc1C(C)C 224232780 OHYSYPQZQLSQIZ-UHFFFAOYSA-N 479.620 7.240 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(C)cc1 224269428 SFYZXEQGMFUFCV-SANMLTNESA-N 450.623 5.329 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 224325028 XLIGQBSFJBQQAE-AREMUKBSSA-N 477.048 5.827 0 40 JKAB Cc1ccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(=O)(=O)c2ccc(Cl)cc2)cc1 224335363 DLCIVOFDYFGYOD-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 224372022 ZIOYEWUCXFIJGE-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224839553 JIADEXCFPWFEKN-MUUNZHRXSA-N 472.629 5.101 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224862844 BKNOXYXOUVJDAJ-SSEXGKCCSA-N 482.668 5.853 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1C 224866056 ZFNPYGUWNBGNJE-IBGZPJMESA-N 491.459 5.855 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224943884 NZPMSFWIGSDLDV-UHFFFAOYSA-N 463.287 5.752 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1Cl 224949063 KOVULVYWAGMJTH-PKTZIBPZSA-N 461.978 5.106 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)COc2ccc(Br)cc2Cl)c2ccccc2O1 224989852 BHTGCRIROFOHSJ-QGZVFWFLSA-N 452.776 5.680 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 225092238 QYBIVQXILLCPIZ-RUZDIDTESA-N 470.654 5.624 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl 225098369 MKMVHRBWOGRDNQ-DEOSSOPVSA-N 459.005 5.586 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 225125273 HJJKHSNAYFOMCL-RUZDIDTESA-N 455.042 5.837 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1 225151840 YBFCQKWYOQHWGD-FQEVSTJZSA-N 456.627 5.234 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CSc1ccccc1 225176576 RFDBOYOEMJICRZ-SFHVURJKSA-N 489.479 5.407 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225249491 HHHGIWCDGHQYBL-RTBURBONSA-N 495.516 6.175 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1 225254846 TVXCASYBFIDDAZ-LJQANCHMSA-N 491.495 5.406 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)CCc2ccc(Cl)c(Cl)c2)cc1 225338660 XESVRXOIUUVYDN-UHFFFAOYSA-N 450.749 7.019 0 40 JKAB COc1ccc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)c2cccnc12 225343537 DIPCAPAKBHKEEP-UHFFFAOYSA-N 452.432 5.770 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 225462259 PDUFMIZBVQANPF-SANMLTNESA-N 478.633 5.474 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(C)s1 225541507 GCTARFVFBQHOSU-PKTZIBPZSA-N 450.633 5.015 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1C 225657471 BRSPAYOWNJJISS-MUUNZHRXSA-N 472.629 5.103 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 225724862 COVXDCCFCHXAJM-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB CC1CCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NC3CCCCCC3)n2)CC1 226010270 CLQIJRUGYILTQQ-UHFFFAOYSA-N 478.710 5.285 0 40 JKAB CCN(CC)c1ccc(C(=O)N2CCC(c3nc(C(C)(C)C)ncc3-c3cc(C)no3)CC2)cc1 257203209 APBSIGGROVDUSX-UHFFFAOYSA-N 475.637 5.604 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N[C@H]2c2ccc(Cl)c(F)c2)n1 257220115 DJPIARIOSOZDEJ-WTNAPCKOSA-N 475.395 5.910 0 40 JKAB O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)C2CCC(F)(F)CC2)C1)N1CCCCC1 257223771 DYUGAGNHJKNTPG-RUZDIDTESA-N 497.026 5.556 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3cccc4[nH]ccc34)C2)ccc1Cl 257266134 MBSYNUBXIQXYQR-NDEPHWFRSA-N 496.051 5.040 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3ccc4cc[nH]c4c3)C2)ccc1Cl 257344255 ZWIBRIFINVEFOY-MUUNZHRXSA-N 496.051 5.040 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1NC(=O)c1ccccc1F 408556081 CELSEJWZEHIKTR-UHFFFAOYSA-N 482.455 5.296 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(Cl)cc2)c1 408581400 SWJOPZIKWCEUTA-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB Cc1cc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)ccc1NC(=O)c1ccccc1 408610376 TXHCJNFIFNKWAY-UHFFFAOYSA-N 456.567 5.315 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)cc1 408648257 WOXDLCFIRZJXKV-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Br)cc3)n2)cc1 408693650 BLHCXCWGVOQEHZ-UHFFFAOYSA-N 497.780 6.001 0 40 JKAB COC(=O)c1ccc(C)c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408704302 LNEYASMFQZFYKB-VWLOTQADSA-N 495.000 5.462 0 40 JKAB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)c2ccccc21 409112701 GCIHNFNJQVFKSX-ODLFYWEKSA-N 458.772 7.133 0 40 JKAB O=C1S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 409126701 MQTNNVVKCIBCHO-UQQQWYQISA-N 488.996 7.005 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccc(Br)cc23)C1=O 409133525 MCPYLFAMAHWXGU-BKUYFWCQSA-N 485.403 5.929 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409153246 MFDVOMIIBHYDDW-OAQYLSRUSA-N 486.041 5.118 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNc2ccccc2Cl)c(Cl)c1 409177558 HARIEVVOZWXGFG-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 409266471 XBGMNWBWGMMYJN-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc(CSc2ccc(Cl)cc2)cc1 409269038 DETNPRNUAOSYPH-UHFFFAOYSA-N 462.039 8.036 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)c2ccccc12 409353420 KMUGDLZUNYEXMZ-SRZZPIQSSA-N 466.946 5.485 0 40 JKAB Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 409411198 UQLMDONJARKRCY-GIDUJCDVSA-N 471.376 5.210 0 40 JKAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)C(C)(C)c1ccccc1F)CCOCCO2 643574224 JVLCKLCVFJGMNR-UHFFFAOYSA-N 475.604 5.694 0 40 JKAB Cc1cccc(C(=O)N2CCCCCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)c1 643584629 QTHDXXICBOXRTD-VPUSJEBWSA-N 462.634 5.864 0 40 JKAB COc1cc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc(OC)c1OC 900873 FPIPWIZJHKKCTD-CYBMUJFWSA-N 493.507 5.308 0 40 JKAB CC[C@@H]1CCCCN1C(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1 919857 WXEQXKIVKNSZRD-OAHLLOKOSA-N 469.529 5.063 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2cccc(OC)c2)cc1 922013 HYSGTPWZESQKJJ-HHHXNRCGSA-N 492.641 5.531 0 40 JKAB CCOc1cc(NC(=S)Nc2ccc(C)cc2)c(OCC)cc1NC(=O)c1cccs1 929371 MTFJDRMYJBGCBN-UHFFFAOYSA-N 455.605 5.915 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)Cc2ccccc2F)cc1 1015526 ZSXCULPDSWVQIV-UHFFFAOYSA-N 462.546 5.117 0 40 JKAB CCc1cc([C@H](c2ccc(F)cc2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1298714 PYAIEIOACFLPPL-DEOSSOPVSA-N 451.611 5.429 0 40 JKAB O=C(O)[C@@]1(Nc2ccc(Br)cc2)C=C(c2ccccc2)[C@](O)(c2ccccc2)C1 1675875 PFXBHAMNGFNJBY-DNQXCXABSA-N 450.332 5.060 0 40 JKAB Cc1ccc(OCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(Br)c1 1777361 VZRIOYZRDZHYCW-UHFFFAOYSA-N 497.820 6.647 0 40 JKAB O=C(c1ccccc1)c1oc(-c2ccccc2)c(C(=O)c2ccccc2)c(=O)c1-c1ccccc1 2077943 PFVKAAHTWCBQOH-UHFFFAOYSA-N 456.497 6.436 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1CCc1ccc(Cl)cc1 2121001 UOAHWDOXMPYLPD-SXOMAYOGSA-N 498.026 5.333 0 40 JKAB biogenic Cc1c(C)c2ccc(OC(=O)CCCCCNC(=O)OCc3ccccc3)c(C)c2oc1=O 2149522 WRZQYISDLVZRHX-UHFFFAOYSA-N 451.519 5.110 0 40 JKAB biogenic Cn1c(SCCOc2ccccc2)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1 2185533 BTKLWMXBABDRMJ-SFQUDFHCSA-N 456.571 5.305 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccccc2)cc1Cl 2213481 GYWHZKYTCGZWAC-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)c4ccc(Cl)cc4)ncnc3c2c2c1CCC2 2235440 RRNRYNDJMXQCGB-UHFFFAOYSA-N 468.047 6.555 0 40 JKAB COc1ccc(-c2nn3c(C(=S)Nc4ccccc4)c(-c4ccccc4)c4c3n2CCCC4)cc1 2249566 WBTVAHJESIBYOA-UHFFFAOYSA-N 478.621 6.602 0 40 JKAB C=Cc1ccc(COc2ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc3c2)cc1 2256661 SELFOPJGQBQAQI-UHFFFAOYSA-N 456.847 7.354 0 40 JKAB biogenic CC1(C)Cc2ccccc2-c2c1c(=O)n1c(SCc3ccccc3)nnc1n2Cc1ccccc1 2264997 VIPDAQYXSQAVSE-UHFFFAOYSA-N 478.621 5.732 0 40 JKAB Cc1ccc(-n2nc(C)c(=O)c(-c3ccc(Cl)cc3)c2NC(=O)c2ccc(F)cc2)cc1C 2326004 AHBPMKZBSCTRTD-UHFFFAOYSA-N 461.924 5.870 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2cccc(C)c2)CCCC3)cc1 2329450 ZEVUWJADXXTKJJ-UHFFFAOYSA-N 459.593 7.280 0 40 JKAB CCC(C)(C)c1ccc(OCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)cc1 2445069 CXOZMTZEPZEZNM-UHFFFAOYSA-N 456.586 6.229 0 40 JKAB COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Cl)c(C)c1)c1ccccc12 2483510 VQUIRSWYUXRXJP-UHFFFAOYSA-N 487.961 5.460 0 40 JKAB CCCCCC[C@@H](C)n1nc(O)c2c1NC(=O)CS[C@H]2c1ccc(Br)cc1 2605587 OSVMSWUEFJVHMO-ACJLOTCBSA-N 452.418 5.657 0 40 JKAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc(CN2CCCC2)nc2sc(C)c(C)c12 2641800 XVBCZPGMQFHIFH-UHFFFAOYSA-N 472.680 5.311 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccncc3)cc2)no1 2931050 GGNUXYWBWBQODD-ZDUSSCGKSA-N 455.301 5.831 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3191402 IXPASTUIFLNOKN-UHFFFAOYSA-N 491.638 5.780 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 3215544 OPYPRBUGCQEPIL-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CCCCCCn1c(SCC(=O)c2ccc(Br)s2)nnc1-c1ccc(Cl)cc1 3295572 CVFSREQRJJMSJI-UHFFFAOYSA-N 498.899 6.978 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)Cn3nnc(-c4cccc(C(F)(F)F)c4)n3)ccc21 3299915 LXNBAZWBLLQXNI-UHFFFAOYSA-N 464.451 5.125 0 40 JKAB C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)C(=O)N1CCCc2ccccc21 3349846 YZPRQRIDDGIHSZ-KBMIEXCESA-N 498.608 5.240 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1F 3372577 JCSOVDYZEJYPQF-UHFFFAOYSA-N 450.363 5.523 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)c1c[nH]c2ccccc12 3377884 GAJDSEUTZWESIU-UHFFFAOYSA-N 456.546 5.783 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)cc1 4122111 NXJFISCSAAHXNT-UHFFFAOYSA-N 491.460 5.035 0 40 JKAB O=c1c2cc(-c3ccccc3)sc2ncn1CCn1cnc2sc(-c3ccccc3)cc2c1=O 6166141 IYWWCVSIQWFMTI-UHFFFAOYSA-N 482.590 5.264 0 40 JKAB CCCc1nc2ccc(NC(=O)CCc3ccccc3)cc2c(=O)n1Cc1cccc(Cl)c1 6510978 NORFVSNBHLNRKH-UHFFFAOYSA-N 459.977 5.622 0 40 JKAB CCOc1ccc2nc(-c3ccccc3)nc(SCC(=O)Nc3nc(-c4ccccc4)cs3)c2c1 6631078 YBWDSLHCYJKUKM-UHFFFAOYSA-N 498.633 6.550 0 40 JKAB O=C(CSCC(=O)N1CCCCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 8683886 QPZYSNFAZACBLS-UHFFFAOYSA-N 451.617 5.161 0 40 JKAB aggregator O=C(COc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1)Nc1ccccc1Br 8708132 HLQZLDOMEILJDX-UHFFFAOYSA-N 484.277 5.504 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)o1 8727509 LIHRONNGYVIXPS-MRXNPFEDSA-N 456.543 5.070 0 40 JKAB Cc1cc(C2=C(O)C(c3cc(C)c4cc(C(C)C)ccc(C)c3-4)=C2O)c2c(C)ccc(C(C)C)cc1-2 8765403 VSINGSYSUVJCDD-UHFFFAOYSA-N 476.660 9.629 0 40 JKAB biogenic O=C(C[C@@]1(O)C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc2ccccc2c1 8782962 VKDZZHFSHYXXRF-MHZLTWQESA-N 475.466 5.866 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3CCC[C@H](C)C3)n2-c2cccc(C(F)(F)F)c2)cc1 8931485 YNWKJYQMNRZPDM-INIZCTEOSA-N 490.551 5.312 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)o1 8938070 XFQPDVQEQZTEIY-FQEVSTJZSA-N 458.518 5.198 0 40 JKAB Cc1c(Sc2nnc(Sc3c(C)c4ccccc4[nH]c3=O)s2)c(=O)[nH]c2ccccc12 8985765 XNVPMTLDUXVWHD-UHFFFAOYSA-N 464.597 5.140 0 40 JKAB Nc1nc(-c2ccc(OCc3ccc(F)cc3)cc2O)c(-c2ccccc2)c(C(F)(F)F)n1 9129378 QIDFHGYGNVVSRO-UHFFFAOYSA-N 455.411 5.835 0 40 JKAB biogenic CCOc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(C)cc2)cc1 9237154 MOQRDRQAKQUZLK-GOTSBHOMSA-N 471.586 5.050 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1C 9259463 YGCWFQFGGGNFGH-CIAFOILYSA-N 466.946 5.892 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 9309328 BUSINFQHJWSFFD-UHFFFAOYSA-N 499.684 6.337 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2cccc(OC)c2)cc1 9309573 YMDZBMASHDZEMC-UHFFFAOYSA-N 472.397 6.551 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3cccs3)s/c(=N/c3ccccc3)n2CCc2ccccc2)cc1 9360196 MXSBRZZRHREYNE-QVIHXGFCSA-N 495.673 7.314 0 40 JKAB CCc1cccc(CC)c1NC(=O)Nc1cc(NC(=O)Nc2c(CC)cccc2CC)c(C)nc1C 9409396 ZMVXBPIPSQZNCA-UHFFFAOYSA-N 487.648 7.236 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cc(C)c(O)c(-c2nc3ccccc3o2)c1 9420625 WWOYLGGFPXTNBY-UHFFFAOYSA-N 453.292 5.532 0 40 JKAB COc1cccc(NCc2nnc(S[C@@H](C)C(=O)N3CCc4ccccc43)n2C2CCCCC2)c1 9469909 LKDWRIGSYZKEQX-IBGZPJMESA-N 491.661 5.474 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccccc1 9503285 QXTZAAVHSIKGGC-JOCHJYFZSA-N 475.526 5.254 0 40 JKAB CCN(CC)CCn1c(NC(=O)c2ccc(COc3cc(C)ccc3C(C)C)o2)nc2ccccc21 9557266 PXJIVYLWDXFQHX-UHFFFAOYSA-N 488.632 6.234 0 40 JKAB CCC(=O)N(c1nnc(S[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)s1)C1CC1 9577907 HCRTZVVDTOMQED-NRFANRHFSA-N 480.615 5.118 0 40 JKAB CCOCCCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(Cl)cc1 9580468 KTIKFCUZFRUJAP-UHFFFAOYSA-N 489.085 5.202 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1 9632826 CDCVFXJOLLVWLB-UHFFFAOYSA-N 456.571 5.562 0 40 JKAB Cc1ccc(-c2nc(C)sc2CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 9689930 TUQHDCOWBWHZLQ-UHFFFAOYSA-N 491.638 5.433 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9821523 XYQKNBZIDHCTEQ-UHFFFAOYSA-N 465.916 5.680 0 40 JKAB COc1ccc(S(=O)(=O)c2cnc3cc(OC)c(OC)cc3c2Nc2ccc(C)cc2)cc1 9834892 FGVQDLXIWLLIKS-UHFFFAOYSA-N 464.543 5.145 0 40 JKAB C[C@H](NC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1nc2ccccc2n1C(F)F 9910857 UGZCAGSZGOTAHL-KKSFZXQISA-N 496.945 5.823 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)nn12 10010314 IEKRMWOJNYTUJZ-UHFFFAOYSA-N 493.976 5.898 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc2c(c1)OCO2 10038005 DZJPAJCDAQMXSI-UHFFFAOYSA-N 486.336 5.657 0 40 JKAB C[C@H](Nc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1)C(=O)Nc1cccc(Cl)c1 10059947 WINNVBHVLTXLRK-AWEZNQCLSA-N 495.921 5.730 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NCc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1 10120351 AZBGVMJODSACSN-UHFFFAOYSA-N 455.341 6.357 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 10186312 PSSLCEAQKLMHLT-OAQYLSRUSA-N 490.585 5.108 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2ccc(C(C)C)cc2)cc1 10449732 LANBXTOUDZTKOE-NRFANRHFSA-N 462.615 5.292 0 40 JKAB CN(C(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1Br)C1CCCCC1 12137124 REQNMLLZDRHPSN-UHFFFAOYSA-N 495.417 6.025 0 40 JKAB CN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2ccc(Br)cc2s1 12140950 OHQWLZJKNZGTCF-UHFFFAOYSA-N 475.437 5.267 0 40 JKAB Brc1cc(Br)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1)O2 12193523 SBFMBBGUTDYABX-IFMALSPDSA-N 484.191 6.454 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3cccs3)CC2)cc1 12269043 IGKKQIYFCNHDCQ-RUZDIDTESA-N 496.698 5.352 0 40 JKAB CC(=O)c1ccccc1N(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 12478327 JMFSCEIRDLKLPR-AREMUKBSSA-N 458.558 5.628 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1ccc(F)cc1 12488939 NDEPUYHRQKOAOX-DEOSSOPVSA-N 495.620 5.005 0 40 JKAB Cc1cc(Br)c(OCc2ccc(C(=O)N3CCC(C)CC3)cc2)c(Br)c1 12585215 KOOPXWOHMMZIQG-UHFFFAOYSA-N 481.228 5.971 0 40 JKAB O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)Nc1ccccc1C(F)(F)F 12636104 UAMLLYBUYPCNJM-UHFFFAOYSA-N 463.550 6.197 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCN3CC)C(=O)Nc3ccc(Cl)cc3)cc2c1 12708934 ZAZKKDHVSGBQCP-JOCHJYFZSA-N 483.012 5.099 0 40 JKAB FC(F)(F)c1ccc(-c2cc(C(F)(F)Cl)n3nc(-c4ccc(Cl)c(Cl)c4)cc3n2)cc1 12958332 WKVFFFHXUBMGFU-UHFFFAOYSA-N 492.662 7.677 0 40 JKAB CC(C)Cn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nc2ccc(Cl)cc2c1=O 13031427 JBZIKIDAMJEZBS-UHFFFAOYSA-N 490.113 6.292 0 40 JKAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(Oc3cc(Cl)cc(Cl)c3)c2c1C 13042470 QWSLCIGHJBKZHG-UHFFFAOYSA-N 482.389 5.108 0 40 JKAB Cc1ccc2cc(CN(C3CCCC3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1C 13499164 CTOCVLZYAAZHJA-MUUNZHRXSA-N 498.675 5.516 0 40 JKAB Cc1cccc2cc(CN(C3CCCC3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c12 13500618 ZAQRHAJRQDWOCO-HHHXNRCGSA-N 484.648 5.208 0 40 JKAB CCc1ccc(N(C(=O)CCC(=O)Nc2nccs2)[C@@H](C(=O)NC(C)C)c2ccc(C)cc2)cc1 13501772 CJRGBZQVIYYUJL-RUZDIDTESA-N 492.645 5.032 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(C3CCCC3)[C@H](C)C(=O)NC3CCCCC3)cc12 13502646 QJMHNBFCYNQXEU-LJQANCHMSA-N 478.662 5.618 0 40 JKAB CC(C)c1ccc(NC(=N)Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)cc1 13634042 NXFHERZJPRZEFZ-UHFFFAOYSA-N 450.593 5.254 0 40 JKAB Cc1ccc(NC(=O)c2nnc3c(-c4ccc(Br)cc4)c(C)nn3c2C)c(C)c1 13635763 BEXNHXLRQNSJQQ-UHFFFAOYSA-N 450.340 5.040 0 40 JKAB O=C(N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1c2ccccc2Sc2ccccc21 13717277 PKNFOOFNRHOAQV-UHFFFAOYSA-N 455.505 6.250 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2Cl)CC1 13946161 UQCPWNAWMHDAIB-JLHYYAGUSA-N 477.992 5.557 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(Cc4cccs4)n3C3CC3)cs2)c1OC 14197300 FGQXCBFDVNGFEN-UHFFFAOYSA-N 470.645 5.698 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)N(C)CC(=O)Nc3ccccc3Cl)[C@@H]2c2cccs2)cc1 14198206 ORJLOHHHHIIYRU-UQBPGWFLSA-N 496.032 5.291 0 40 JKAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC[C@@H](C)c1ccccc1 14244495 CFCKLCBZDBZMBV-SJORKVTESA-N 463.628 5.193 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)cc1Cl 14272332 QOTVNRQPSYUREF-UHFFFAOYSA-N 464.949 6.931 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc(-c2ccccc2)cc1 14276190 RAHNXKYRPXLJMA-UHFFFAOYSA-N 491.572 6.479 0 40 JKAB COc1ccc([C@H]2[C@H](C(=O)Nc3cc(F)ccc3F)CCC(=O)N2c2ccc(OC)cc2)cc1 15005132 IREIRHGBRSOLOQ-BWKNWUBXSA-N 466.484 5.105 0 40 JKAB CCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)cc1 15125191 UILLRRZVVUQXBX-UHFFFAOYSA-N 486.568 5.522 0 40 JKAB COc1cccc(C(=O)c2oc3cc(NC(=O)c4ccccc4Br)ccc3c2C)c1 15729417 CIIPSFVGJDLEMZ-UHFFFAOYSA-N 464.315 5.996 0 40 JKAB biogenic CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)C(Cl)(Cl)Cl)c3)nc2c1 16610944 NLXOOOHWGCXYKT-NSHDSACASA-N 470.809 6.192 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccccc1 16845311 WMYMZTLUHQHCOX-UHFFFAOYSA-N 486.622 5.402 0 40 JKAB CCc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 16903542 XMTVSOCNKKINNG-OFNKIYASSA-N 490.003 5.213 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)o1)c1nc2ccccc2s1 17225441 QCDVCNFAMMMURG-UHFFFAOYSA-N 452.605 5.789 0 40 JKAB CCOc1ccc(-n2c(-c3ccc(Br)cc3)cs/c2=N\C(=O)c2ccccc2F)cc1 17837539 XEPYMDLSIMRNCH-PNHLSOANSA-N 497.389 6.247 0 40 JKAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(F)ccc1F 20011605 FAGWJPHSSSXVOD-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB CC1CCN(Cc2ccc(C(=O)NCCSCc3c(Cl)cccc3Cl)cc2)CC1 20107563 ZQBKOEUTWGFEBJ-UHFFFAOYSA-N 451.463 5.889 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)sc(C(N)=O)c1C 20168097 LBFPFZNLURODKL-UHFFFAOYSA-N 473.554 5.108 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(=O)(=O)N(C)C)c1 20244753 YZPOUTCTPXUMRO-UHFFFAOYSA-N 497.686 5.156 0 40 JKAB COc1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1OC 20461442 YAJZOPJXLNHHGR-AREMUKBSSA-N 497.016 5.061 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 20528997 HPYHBOBYLTXXJM-IZZDOVSWSA-N 483.656 5.594 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCC(Cc2ccccc2)CC1 20744404 OMZQEFNGHBBOSP-NDEPHWFRSA-N 454.570 5.827 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(SC)cc2)cc1 20970037 HLXYSBDRMCZEOF-RUZDIDTESA-N 454.599 6.248 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1 21123890 JBFIABCDASLJKA-LJQANCHMSA-N 486.056 5.566 0 40 JKAB Cc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1C 22274521 PKDAIMSJOCALKS-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2cc(Cl)ccc2C)cc1 22277617 IFPPXVPCVSRIPX-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 22303810 STRDJCAMCVPVLB-IBGZPJMESA-N 456.995 5.030 0 40 JKAB O=C(NCc1cccc2ccccc12)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 22505099 RCRNQHZULMBSSZ-UHFFFAOYSA-N 471.582 5.303 0 40 JKAB C=Cc1ccc(Cn2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)cc1 22704102 QFFWTPOSYHSZMG-UHFFFAOYSA-N 468.450 7.111 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnc(SCc3cccc4ccccc34)s2)cc1 25391013 BMHHOTOUAPPDTL-OAHLLOKOSA-N 494.667 6.061 0 40 JKAB O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCCSc2ccccc21 25638806 WHUOOMQRUGIFGI-UHFFFAOYSA-N 455.933 5.499 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)Sc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 26442023 UAIVRQNQEXZLFY-OAQYLSRUSA-N 485.653 6.816 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)cc1 27582331 FDZBKDCRDIEZST-UHFFFAOYSA-N 465.509 6.518 0 40 JKAB Cc1c(C(=O)NC[C@@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)oc2ccccc12 27793958 PCXAVFHVKXLPFB-NRFANRHFSA-N 473.370 6.547 0 40 JKAB COc1cccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Sc2ccc(C)cc2)c1 28404744 MTESSQBDHCDLHB-UHFFFAOYSA-N 487.650 6.798 0 40 JKAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(-c2ccc(Cl)cc2)o1 32116368 ISSFXNNFAAGEAI-UHFFFAOYSA-N 471.532 6.083 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1)c1cccc2c(Cl)cccc12 32127221 CYYWXGASKKVJKB-UHFFFAOYSA-N 483.018 5.066 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1Cl 32127715 RCZARIIWESXHIL-UHFFFAOYSA-N 481.213 6.045 0 40 JKAB O=C(Nc1cccc(-n2cc[nH]c2=S)c1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 32827906 WNYDXPNWISVRII-UHFFFAOYSA-N 454.964 5.754 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(C)c4)sc3c2)cc1 33018918 ZTOSAVRMKUAXDF-UHFFFAOYSA-N 462.600 6.288 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(OC(F)(F)F)cc2)c1 38652955 BHABSRASKDAQAX-UHFFFAOYSA-N 470.494 5.033 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(C(F)(F)F)c2)cc1 44087688 PVDHHXCNOYGYHR-UHFFFAOYSA-N 467.516 6.597 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1N1CCCC1=O 44844757 NXBATRXPPJBZPK-UHFFFAOYSA-N 482.627 5.224 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 44845039 XCJRUJFDYYUAQD-RUZDIDTESA-N 480.630 5.630 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCc5ccccc54)cc3)cc2)cc1 44946807 MIPYDJKDASLMFT-UHFFFAOYSA-N 497.620 5.611 0 40 JKAB Cn1cnc(-c2ccc(F)cc2)c1NC(=O)c1ccc(Oc2cccc(Br)c2)nc1 62595132 LSFBLTZNKYHQHX-UHFFFAOYSA-N 467.298 5.428 0 40 JKAB Cc1occc1-c1nnc2sc(-c3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)nn12 67192552 LAFMZXWWWYWWNG-UHFFFAOYSA-N 450.829 6.353 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 67216717 FTKNFCOVLRVZHS-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccsc3c2=O)c(C)c1 67217323 PJZWRKGZUAEEJK-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB COc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3ccccc3c2=O)cc1OC 67260485 ASUKDBHULHIFHN-UHFFFAOYSA-N 456.926 5.488 0 40 JKAB COc1ccc([C@@H](C)NC(=O)c2ccc(Oc3nccnc3N3CCC(C)CC3)cc2)cc1OC 67334473 ASODGOVUVLBIBP-LJQANCHMSA-N 476.577 5.013 0 40 JKAB NC(=O)c1cccc(Oc2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cn2)c1 72062674 YWIPEBSPAVBJGE-UHFFFAOYSA-N 460.493 5.440 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 84517649 WQZBBAVVNYGCSQ-VRDFPWFJSA-N 472.588 7.042 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3cccc(Cl)c3)C2)cc1OC 89459868 OOJBMLHPKQBDBN-QGZVFWFLSA-N 489.753 5.704 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4ccccc4)[C@@]2(C)Oc2ccc(Cl)cc23)c(C)c1 100031182 VVGDLXLTJNPDEN-UMFSSWHCSA-N 478.017 5.756 0 40 JKAB COC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2=C(C)C)[C@H]1C(=O)O 102650161 PWOUHRSFYLGPIH-ZSKGQGLFSA-N 467.587 5.318 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 102767545 HVEBVCCBSCCNLB-TZRRMPRUSA-N 496.485 5.545 0 40 JKAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(Cc2ccccc2)n1 103298768 FBEIFLBYFFFIPN-UHFFFAOYSA-N 486.568 5.699 0 40 JKAB COc1cc(C(=S)N2CCCCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 107713055 VEYKYVCHULWTQK-UHFFFAOYSA-N 489.262 6.505 0 40 JKAB CC(=O)OC[C@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 118918056 SYAZYBRDBNTORM-QGJMPOARSA-N 498.704 6.759 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 118918093 FASZIBYTQUHVDL-SJKWPEGOSA-N 497.720 6.332 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1 138565348 QPDYPEMJRCYFAI-HCLVMJGWSA-N 455.526 5.239 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1c(F)c(F)c(F)c(F)c1F)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 169527715 RKKPOMVVWXFLBL-FVCZOJIISA-N 493.431 5.806 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SC(C)C)s3)ccc2C)c1 222935650 NROTWIHZQRAEFH-UHFFFAOYSA-N 476.649 5.017 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 223356464 ITKIOAINPMSSGA-NRFANRHFSA-N 465.034 5.434 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccccc1 223398775 HSNITKOSRMLVNF-DNQXCXABSA-N 478.042 6.652 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1C 223427197 ODWSPLVNYANOSU-JOCHJYFZSA-N 464.631 5.829 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 223481780 QNJMDWZSHCQPBJ-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1OC 223496682 KDGBIJDDWBGUDM-IBGZPJMESA-N 481.420 5.103 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C 223541025 VGOTZDNNYLDWGX-BKMJKUGQSA-N 493.047 5.582 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 223599240 MNXBPEFRKURVIP-LVXARBLLSA-N 495.088 5.987 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 223711512 RPJPJMPSPJRHKG-LVXARBLLSA-N 478.633 5.473 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223912364 MZKFKHFGFWBNKJ-DQEYMECFSA-N 484.581 5.283 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224007820 IBJCRNXKPBSAQB-MHZLTWQESA-N 493.047 5.665 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 224351934 PQKTWZFFKYTWMF-XMMPIXPASA-N 457.014 5.202 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 224365680 PGJBKJWCNDGMET-JOCHJYFZSA-N 465.396 5.541 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224590997 JIAGAKIKSLSSQA-NRFANRHFSA-N 483.461 5.179 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 224595674 NTTQVYGQPYUAEJ-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 224643953 QFJXUUYKUJYNQT-LJQANCHMSA-N 459.055 5.439 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(COc3ccc4ccccc4c3)c2)CC1 224644522 GFTRPVBWGWVOMF-UHFFFAOYSA-N 461.558 5.233 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224675601 BJKMVXLPHWYBFQ-OAQYLSRUSA-N 450.623 5.229 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccccc1 224734371 KPXUSBYEYVJUJZ-KRWDZBQOSA-N 475.452 5.017 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224815952 PBZCNUWGYAUBNL-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc2)c(C)c1 224973749 FGVJDIKTFAWAJH-UHFFFAOYSA-N 470.594 5.952 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 225089372 OTJJQWJOTRVDCK-HSZRJFAPSA-N 457.014 5.284 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 225165532 CCGDGQCIMHXVOF-HXUWFJFHSA-N 451.010 5.759 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225196733 DIKHSVRMPJRQSX-ZWKOTPCHSA-N 465.421 5.321 0 40 JKAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCN(Cc2c(F)cccc2Cl)CC1 225209478 BBOADEWSWJTKMM-UHFFFAOYSA-N 465.381 5.502 0 40 JKAB CCOc1ccc(Nc2cc(C)nc(NC(=S)N[C@@H](CC(=O)O)c3cccc(Cl)c3)n2)cc1 225227040 CWYYGNSTXDRYJN-IBGZPJMESA-N 485.997 5.083 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 225230255 GYQQFVDDZGBWBZ-XMMPIXPASA-N 478.614 5.608 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1NS(=O)(=O)c1ccccc1 225263986 OBXKJZNIEWRCCU-UHFFFAOYSA-N 484.990 5.220 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 225270375 BVIDNTQWFTZGCH-RUZDIDTESA-N 489.487 6.409 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 225274211 NXXLSHNKJBGHHE-HSZRJFAPSA-N 495.422 5.768 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 225304447 LUDWWOMHUQCNCG-MSOLQXFVSA-N 465.421 5.321 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225353899 WMOOUKOKJLBIFT-RUZDIDTESA-N 487.109 5.872 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1 225498899 LBCGRWUOUYDUBP-VWLOTQADSA-N 450.673 7.061 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)cc1 225575500 ZVPDRCZTTRQDPP-KAYWLYCHSA-N 487.673 5.698 0 40 JKAB S=C(NCc1ccc(Cl)cc1)Nc1nc(Oc2ccccc2)cc(N2CCCCC2)n1 225933888 YTACADRNRGDTOW-UHFFFAOYSA-N 453.999 5.399 0 40 JKAB CCCCOc1ccc(-c2nc3sc(=Cc4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3n2)cc1 254490908 JJKKRSMCJJMJCZ-UHFFFAOYSA-N 477.973 5.458 0 40 JKAB Cc1nc2ccc(Cl)cn2c1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N[C@@H]2Cc1ccccc1 257238522 HLKRHIHASWWVPW-FZXMMJFKSA-N 463.025 5.043 0 40 JKAB CCOc1ccc(CCC(=O)O)cc1-c1cc(-c2ccccc2OCC)n(Cc2ccccc2)n1 257336968 YQVJEBXWVROAIA-UHFFFAOYSA-N 470.569 6.080 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccc(CC)cc1)S(=O)(=O)c1ccc(C)cc1 260800778 WZDIQAYCASJZGO-OAQYLSRUSA-N 480.630 5.029 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccccc1 260842841 XTTXRZVYSKAMGA-HXUWFJFHSA-N 497.060 5.600 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NCc1ccc(Cl)cc1 408536097 YCKNFQRUZZVWLV-UHFFFAOYSA-N 499.803 5.143 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1NC(=O)c1cccc(Cl)c1 408554044 YOPQTMXYESAVHZ-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)c1 408595118 TXNOWKFFKFVADN-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccccc3C)cc2)ccc1OCc1ccccc1 408616942 ATTKZNPFHNNHSE-UHFFFAOYSA-N 453.538 7.017 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 408621293 OYZJVSOYPRHFJS-UHFFFAOYSA-N 473.038 5.005 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccc(C)c(C)c5)cc4)cc3)C(=O)[C@H]2C1 408676895 DMIHVEHYPCWJMB-SVBPBHIXSA-N 480.564 6.194 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c1 408694387 FKGFVGUFFQBZKE-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1 408698396 NIHQUDQYWJXJCW-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2ccc(Br)cc2)c1 408698545 NYJQSZUQSSIPAX-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 408701072 QWHHZAXBVPVBGC-UHFFFAOYSA-N 486.977 5.178 0 40 JKAB CC(C)c1cc(I)ccc1NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 408739155 YOHSQDQXKDPLJG-FQEVSTJZSA-N 492.357 5.154 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)c(C)c1 408750636 PRWAJYRYXJNVAT-HDICACEKSA-N 479.627 5.324 0 40 JKAB Cc1cccc(C(=O)Oc2ccccc2/C=C2/N=C(c3sc4cc(C)ccc4c3Cl)OC2=O)c1 408838795 IMTVSTVIJIJICU-XSFVSMFZSA-N 487.964 6.735 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)c1 408905919 BAKNJDHLIYGCCB-WUXMJOGZSA-N 461.370 5.755 0 40 JKAB C[C@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408921165 UDVKUQMXRAADBP-INIZCTEOSA-N 461.008 5.401 0 40 JKAB O=C(CSCc1cccc(Br)c1)NCCSCc1ccc(Cl)c(Cl)c1 408923455 CTERRRMKHBPPDI-UHFFFAOYSA-N 479.292 6.039 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 408972136 SNELKQBGGFHLHU-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408973694 OXRDFUZOTSLVRB-SSEXGKCCSA-N 494.616 6.548 0 40 JKAB Cc1cccc(COc2c(Cl)cc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)cc2Cl)c1 409020862 UWCBHCCSFBAQQT-WSDLNYQXSA-N 485.342 6.113 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)N(C)C2=S)cc1 409043285 DSCRHUUGCDRARX-MOSHPQCFSA-N 473.381 6.257 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(Br)c1OCc1ccccc1F 409113501 BGFMFCJXTQZWPR-MOSHPQCFSA-N 496.376 6.473 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(Br)c1OCc1ccc(Cl)cc1 409117829 OKGBHRQMXOGLER-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB Cc1ccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)cc1C 409118792 OGIMETBICYRGDJ-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 409146047 QCFOCKGOPYDMIJ-QHCPKHFHSA-N 485.964 5.873 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc(Cl)c1OCC 409163657 VPYPASIJOBQJAQ-WOJGMQOQSA-N 496.810 6.136 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(Oc3ccccc3)cc2)cc1 409173367 POSULBRALRRSQW-XIFFEERXSA-N 496.610 8.153 0 40 JKAB C[C@@]12C(=O)N(c3ccccc3OC(=O)c3cccs3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 409196908 RYQZASDRUSDKCL-YANQQZHQSA-N 491.568 5.754 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(F)cc2)C1=O)Nc1ccccc1Cl 409233420 SCOSWXBMVGOHEZ-LPYMAVHISA-N 496.947 5.733 0 40 JKAB CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC 409248564 LFMRTNOWYDGASW-LICLKQGHSA-N 481.357 5.076 0 40 JKAB Oc1nc(-c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)nc2sc3c(c12)CCCC3 409260604 SRPZRWMNQVVZAI-UHFFFAOYSA-N 480.420 7.253 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 409309219 DAWBGGGOQZZINQ-UHFFFAOYSA-N 471.022 5.901 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3cccc(Br)c3)[C@](O)(C(F)(F)F)[C@H]2C1 409353807 RUTHLQJUTYRVSH-FRIZHTMISA-N 461.322 5.364 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2CC)cc1 409354862 AIXBMWKDVFMSIZ-OAQYLSRUSA-N 498.737 6.587 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 409354912 AOBAOJOWPPHONX-XYGWBWBKSA-N 486.593 5.250 0 40 JKAB O=C(O)c1ccc(CN(Cc2ccccc2)C(=O)C2(c3ccc(Br)cc3)CCC2)cc1 585091835 XFMKAAUQKFZNEY-UHFFFAOYSA-N 478.386 5.798 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCc3ccccc3)CC2)C(=O)N1 643579719 IESZHIWCHYFLKT-MHZLTWQESA-N 490.688 5.564 0 40 JKAB CCN1CCCCCN(C(=O)c2cccc(C)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583594 XICMHCLZRNQOAX-MHZLTWQESA-N 484.640 5.774 0 40 JKAB O=S(=O)(C1CCCCC1)N1CCC(c2cccc(Nc3ncc(Cc4ccccc4)s3)n2)CC1 2037836272 XASBTFKWPMDAJV-UHFFFAOYSA-N 496.702 5.714 0 40 JKAB COc1ccccc1OCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C 904642 HRDMYDHKGPDTBF-UHFFFAOYSA-N 490.610 5.324 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=O)COc4ccc(Br)cc4)cc3O)nc2c1 1053131 WZNLPPLYVCLQBP-UHFFFAOYSA-N 453.292 5.289 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2)c(C)c1 1223935 HZFKEQQDFOGATI-UHFFFAOYSA-N 463.994 5.639 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)c1 1377280 LKADVDHTVWBGAL-ZDUSSCGKSA-N 454.617 5.686 0 40 JKAB Cc1cccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)Nc2ccc(Cl)cc2)c1 1378236 GAVDZPLZLQHKIU-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB COc1cc(NC(=O)c2ccc(Cc3ccccc3)cc2)ccc1OCCN(C(C)C)C(C)C 1551985 RHWZNYPLIQGMDA-UHFFFAOYSA-N 460.618 6.036 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(Br)cc1 1842554 VMFRBVMMTSKKGT-UHFFFAOYSA-N 486.357 5.585 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ccc(Cl)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 1921975 JBLNNQPGHCWMNM-CQSZACIVSA-N 466.068 6.460 0 40 JKAB COc1ccc(-c2cn3ccc4cc(OC)c(OC)cc4c3c2-c2ccc(OC)c(OC)c2)cc1OC 2137322 UFORGNMCHWUXFQ-UHFFFAOYSA-N 499.563 6.478 0 40 JKAB biogenic CCc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3 2193530 GOINVZQZYKUIQL-UHFFFAOYSA-N 479.627 5.271 0 40 JKAB COc1cc(C(=O)Oc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc(OC)c1OC 2196034 HQFOJTLPLQQIPM-UHFFFAOYSA-N 466.873 5.358 0 40 JKAB biogenic COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(F)cc2)n2nc(SC)nc2N3)cc1 2245050 CIYUSMYCHUKVAY-ZEQRLZLVSA-N 472.545 5.708 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 2452808 KAQMTTXSUBHLFP-SFHVURJKSA-N 477.033 6.832 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(C)cc3C)nc3c(oc4ccccc43)c2=O)cc1 2713542 IVZUQUOGQRUGBY-UHFFFAOYSA-N 483.593 5.847 0 40 JKAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2Cl)cc1 2717653 VDPMHOGCJQNMBD-QHCPKHFHSA-N 499.032 5.741 0 40 JKAB COC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)sc2c1CC[C@@H](c1ccccc1)C2 2756378 GFSHILHTGTXODB-FWVUHSSSSA-N 486.420 6.766 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C/c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12 3048730 IEMLXCNCOULQJW-VXLYETTFSA-N 467.834 6.042 0 40 JKAB O=c1[nH]n(-c2nnc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c(=O)c2ccccc12 3129021 BDSMSAMHWUJVSM-UHFFFAOYSA-N 468.516 5.470 0 40 JKAB CC1(C)N=C(N)N=C(N)N1c1cc(Cl)ccc1Oc1ccc(Br)c2ccccc12 3131102 LZTYSWMIQGXRFN-UHFFFAOYSA-N 472.774 5.234 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 3259117 VPQOCIADEYKOEB-UHFFFAOYSA-N 458.990 6.282 0 40 JKAB Brc1ccc(-c2ccc(/C=C/c3ccc(-c4nnc(-c5ccccc5)o4)cc3)o2)cc1 3260390 TZEGVDFGQNXOCE-OVCLIPMQSA-N 469.338 7.597 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(OCc4ccccc4)cc3)c2)c1 3262478 OAHADYWTXNRPMI-UHFFFAOYSA-N 486.593 5.936 0 40 JKAB O=C(CCN1c2ccccc2Sc2ccccc21)Nc1ccc(I)cc1 3262842 TWDJZSRJLQNADJ-UHFFFAOYSA-N 472.351 5.923 0 40 JKAB CCc1ccc(-n2c(SCCOc3cccc(Br)c3)nnc2-c2ccncc2)cc1 3284433 PFWOFKXLGBKJLB-UHFFFAOYSA-N 481.419 5.825 0 40 JKAB CCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1 3311387 UZUDUZOTOOKFJO-UHFFFAOYSA-N 464.978 5.608 0 40 JKAB COCCn1c(SCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)nnc1-c1ccncc1 3317978 WNTJAOVKDVFLTK-UHFFFAOYSA-N 483.597 5.120 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 3361739 LUUDTHVEVLMKOP-UHFFFAOYSA-N 490.079 5.893 0 40 JKAB Cc1cccc2sc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)nc12 3433610 HOJXWWYRURYDHD-UHFFFAOYSA-N 484.002 5.262 0 40 JKAB O=S1(=O)c2ccccc2N[C@H](c2ccc(OCc3ccccc3)cc2)N1Cc1ccccc1 3633491 OMEQVQPPCIKUJT-MHZLTWQESA-N 456.567 5.581 0 40 JKAB CCOC(=O)C(C)(C)C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](OCc4ccccc4)CC[C@H]32)C1 3850054 IBVFQPADUBNBIW-ODBABFFZSA-N 478.717 7.740 0 40 JKAB C=CCn1c(O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(=O)c2ccccc21 4164196 ITCZYEKAKWCUKA-UHFFFAOYSA-N 461.587 5.070 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2-c2ccccc2)cc1 6074153 ZEVHFAOVIJIGKM-UHFFFAOYSA-N 492.004 5.466 0 40 JKAB COc1cc(OC)c(OC)cc1/C=C/c1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 6905862 INJYARQKNRLKQR-VAWYXSNFSA-N 482.458 5.601 0 40 JKAB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)O[C@H](C)C(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1 8384095 JVSALYRDPYJOGC-MJGOQNOKSA-N 493.943 5.308 0 40 JKAB Nc1c(C(=O)c2ccc(Br)cc2)oc2nc3c(c(-c4cccnc4)c12)CCc1ccccc1-3 8450689 JDHDTZBBTINIFG-UHFFFAOYSA-N 496.364 6.231 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 8740153 JKLISIRFYWXLQG-KHVXJZGASA-N 458.727 7.314 0 40 JKAB biogenic Cc1ccc(C)c(OCCCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 8756025 SNHZYCWFASCMTF-JOCHJYFZSA-N 471.576 6.172 0 40 JKAB Cc1ccc(N2C(=O)N(Cc3cccc(Br)c3)c3ccccc3S2(=O)=O)cc1C 8757042 GBPDHRXMPLREAY-UHFFFAOYSA-N 471.376 5.401 0 40 JKAB Cc1ccc([C@@H](CC(=O)NCC[C@@H](c2ccccc2)[C@@H]2CCOCC2(C)C)c2ccco2)cc1 8817218 IDEHHRZVIAGJIY-VJGNERBWSA-N 459.630 6.463 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1 8831505 QHAYWVJTUZDBGI-UHFFFAOYSA-N 453.995 5.963 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)c3)nc2c1 8835353 IGRXPDGKTFWVQC-JXMROGBWSA-N 496.419 6.945 0 40 JKAB O=S(=O)(Nc1ccc(/C=C/c2nc3ccccc3s2)cc1)c1cccc(C(F)(F)F)c1 8857291 NAHJLJJUWYQBFG-JLHYYAGUSA-N 460.502 6.286 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc(C(C)=O)cc4)nn3)s2)cc1 8875784 JUMOBTOLTFYDIF-UHFFFAOYSA-N 490.610 5.518 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)cc1 8917495 CXVOYHOGNOKDOQ-UHFFFAOYSA-N 463.493 5.079 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)n3CC(C)C)[C@@H](c3ccco3)C2)cc1 9113959 UFFXAEKWGMTREI-JOCHJYFZSA-N 466.607 5.228 0 40 JKAB COc1cc(C)c(CSc2nnc(COc3ccccc3F)n2-c2ccccc2)cc1OC 9121428 APGBGFXCQOCBBR-UHFFFAOYSA-N 465.550 5.603 0 40 JKAB C/C=C(C)/C=C(\C)[C@@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C 9132845 QDBZGOIMALIBKV-ZMDNXTSJSA-N 455.639 6.404 0 40 JKAB biogenic O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccc(F)cc1Cl 9190382 KGWTZIHSAXFJKY-UHFFFAOYSA-N 460.317 6.068 0 40 JKAB Oc1cc2ccccc2cc1-c1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@@H]3c1ccccc1 9215989 ZQSTWXGXXAQIHY-MHZLTWQESA-N 492.538 7.089 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1 9238154 PVDTUTJNZCWUJR-LEWJYISDSA-N 495.530 5.670 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 9253345 FIJXNOKPZZPDJL-UHFFFAOYSA-N 487.425 5.736 0 40 JKAB COc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3C(C)C)n2)c(OC)c1 9365485 SKBBHNHLJGAVAO-UHFFFAOYSA-N 472.592 5.015 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1cc(Cl)cc(Cl)c1 9366820 BFLBCDYUQUFJIJ-UHFFFAOYSA-N 475.220 6.152 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccc(C(C)C)cc1)N(C(=O)c1ccccc1F)CC2 9391339 YABMIPZTCCEAKU-RUZDIDTESA-N 463.549 5.785 0 40 JKAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@](=O)C2)C1(c2ccc(Cl)cc2)CCCC1 9413881 HTDHRXRSRRBMGW-HKBQPEDESA-N 474.413 5.392 0 40 JKAB Cc1nc(Cc2nnc(SCC(=O)N(Cc3ccccc3)c3nc4c(s3)CCCC4)o2)cs1 9429070 JINSMKBNJXBEAL-UHFFFAOYSA-N 497.671 5.086 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3C[C@H]3CCCO3)cs2)cc1 9507169 UKSVDHZOLQFJEH-HXUWFJFHSA-N 479.627 5.390 0 40 JKAB COc1ccc(OC)c(Nc2nc(NCc3ccccc3)nc3c2cnn3-c2ccccc2)c1 9573588 HKZKZTBKTGAPIX-UHFFFAOYSA-N 452.518 5.188 0 40 JKAB COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(SC)cc2)nc1C 9592253 QPMDFWDPDXOHLE-IBGZPJMESA-N 492.578 5.125 0 40 JKAB Cn1c(-c2ccccc2)c([C@@H]2c3ccccc3C(=O)N2CC(=O)NCc2cccs2)c2ccccc21 9614570 SMESUGQLMMLAMF-LJAQVGFWSA-N 491.616 5.768 0 40 JKAB COc1cc2c(cc1NC(=O)C1CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)oc1ccccc12 9677419 YSZDFLRGNYCXKN-UHFFFAOYSA-N 496.485 6.104 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccccc2OC)cc1 9679391 OYRCCUNCFFSLNM-MHZLTWQESA-N 497.551 5.411 0 40 JKAB O=C(Cc1c[nH]c2ccccc12)N(Cc1cccs1)C1(C(=O)NC2CCCC2)CCCCC1 9720361 UMRZKTHUXYKMJA-UHFFFAOYSA-N 463.647 5.562 0 40 JKAB Clc1cccc(N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccc(Cl)cc2Cl)c1 9761126 HGLOMCXWYMFQOC-NRFANRHFSA-N 480.620 7.765 0 40 JKAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)c2ccc(Br)s2)nnc1-c1cccnc1 9815000 SWTGZQXXCOOWNC-DZGCQCFKSA-N 477.453 5.890 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccc2c(c1)OCO2 10039760 KJOUXXUBTWXQFH-UHFFFAOYSA-N 467.959 5.472 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)c4cccc(S(=O)(=O)C(C)C)c4)n3)oc12 10750907 KFQRDVCYZMYGKI-UHFFFAOYSA-N 470.572 5.389 0 40 JKAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccc(SCc2cccnc2)cc1 11596185 XFBQBSBRRSBLMN-UHFFFAOYSA-N 476.627 5.122 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)c1OC 11614327 XLBHUWCOBBBAPO-OAQYLSRUSA-N 470.506 5.170 0 40 JKAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@H]3c1ccc(Cl)c(Cl)c1 11614525 LVMIQXBVSAZLJW-KRWDZBQOSA-N 459.310 5.315 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)C34CC5CC(CC(C5)C3)C4)n2-c2ccccc2)cc1OC 12371373 ZMESWMQJTHJNCR-UHFFFAOYSA-N 489.641 5.829 0 40 JKAB Oc1cc(N2CCN(c3ccccc3)CC2)c2ccccc2c1Sc1nc2ccccc2s1 12376699 WPEKAXCFLXGVRB-UHFFFAOYSA-N 469.635 6.633 0 40 JKAB COC(=O)c1ccc(CSCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)o1 12529481 QJEUXXXRZXBEGJ-QFIPXVFZSA-N 475.360 5.870 0 40 JKAB Cc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 12532573 PQXBLFZUTRXXMS-INIZCTEOSA-N 481.383 5.781 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cn2-c2ccccc2F)cc1 12600373 VAROTSRWJULUJJ-UHFFFAOYSA-N 451.954 6.371 0 40 JKAB COc1ccc(CN(C)C(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)c(OC)c1OC 12602875 JYTJROCFVFGKBU-UHFFFAOYSA-N 470.569 5.817 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc32)cc1 12627291 QNPZJMQDUBHFNH-MRXNPFEDSA-N 460.559 5.112 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 12628748 SMWIKVMWJZMHAL-XMMPIXPASA-N 487.629 5.309 0 40 JKAB COc1ccc(CN(CC(F)(F)F)C(=O)c2csc(-c3ccc(OC)c(OC)c3)n2)cc1 12756119 VARVZYFPPMORPS-UHFFFAOYSA-N 466.481 5.041 0 40 JKAB O=c1[nH]c(CSc2nnc(NCCc3cccs3)s2)nc2scc(-c3ccccc3)c12 12794631 ZENPJBXRTDZXNB-UHFFFAOYSA-N 483.669 5.512 0 40 JKAB COc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2cccc(C)c2)ccc1NC(C)=O 13040046 MGMKYTXASLFCRY-UHFFFAOYSA-N 460.939 5.209 0 40 JKAB CC(=O)c1ccccc1NC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1 13129511 WEMGZWHHJHBEPN-UHFFFAOYSA-N 452.539 5.912 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nc3sc4c(c3c2=O)CCC4)c(C)c1 13138335 UGDJOQPIYHCYRR-CALCHBBNSA-N 481.687 5.149 0 40 JKAB COc1ccc(CCN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1OC 13496050 RFRJYZOQWQPWIB-AREMUKBSSA-N 492.641 5.250 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)c1 13497965 BGWLQVZDHRULOE-RUZDIDTESA-N 466.578 5.272 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 13498037 SDOUPIPLNLFFTL-RUZDIDTESA-N 466.578 5.272 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCC2)cc1 13501330 LKHLFECNXIGEOI-MUUNZHRXSA-N 490.648 5.070 0 40 JKAB Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1 13513794 UMQCHNCMUPUJQK-UHFFFAOYSA-N 471.626 6.080 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3OC)c(-c3ccccc3OC)n2)cc1 13566996 JMKRULDOVKZAHA-UHFFFAOYSA-N 473.554 5.206 0 40 JKAB Cc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1S(=O)(=O)N1CCCC1 13583110 CBHVARSAQSPFKV-UHFFFAOYSA-N 470.978 5.478 0 40 JKAB COc1cccc([C@@H]2N(c3ccccc3)N=C(C(C)=O)N2C(C)(C)C)c1OCc1ccc(F)cc1 13895551 JSDWHAPFFHLPDI-MHZLTWQESA-N 475.564 5.935 0 40 JKAB CCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)c1 14269181 SUGHINIWFQIOQV-UHFFFAOYSA-N 473.598 5.821 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 14623187 DMAOERBUDAPUQA-UHFFFAOYSA-N 488.968 5.311 0 40 JKAB Cn1c(SC[C@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)nnc1-c1ccccc1F 14643979 FMMHVCHVIIMIGY-HXUWFJFHSA-N 485.531 5.159 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Br)ccc2C)cc1 15350189 YGYIABISEHYFDK-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB Cc1ccc(NC(=O)/C=C/c2cccc(Cl)c2Cl)cc1S(=O)(=O)N1CCCCCC1 16044136 IOVXIBQVENMXSW-ZRDIBKRKSA-N 467.418 5.518 0 40 JKAB CCOCCCNCc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1 16687989 XGLZDEJCPMUBIP-UHFFFAOYSA-N 456.808 5.596 0 40 JKAB CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1F 16688746 UKKYGEHEFOZQSF-UHFFFAOYSA-N 452.957 6.270 0 40 JKAB CC1(C)[C@H](C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)CC[C@]1(C)C(=O)O 16740839 LZOKPFMTLUKPQV-HFJWLAOPSA-N 462.571 5.507 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12 16779578 JIWJSIFXTDQCKS-UHFFFAOYSA-N 466.534 5.364 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3ccc(Cl)cc3)no2)n1Cc1ccccc1 16843233 GKEAWQCMFXSDTF-UHFFFAOYSA-N 466.975 5.502 0 40 JKAB Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)n1 17013384 ULDVCLIBWNUWBE-UHFFFAOYSA-N 463.585 6.438 0 40 JKAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccc(C(C)(C)C)cc1 19933581 XTUIMEOUUKEONG-QGZVFWFLSA-N 495.060 5.196 0 40 JKAB O=S(=O)(c1ccccc1)c1cnc2ccc(Cl)cc2c1N1CCN(c2ccc(F)cc2)CC1 20382092 AJQXMHPBKMQQOL-UHFFFAOYSA-N 481.980 5.187 0 40 JKAB Cc1ccc([C@@H](NC(=O)COc2ccc(C(C)C)cc2Br)c2ccccc2)cc1 20454472 IAUAKWCFCSSBLI-VWLOTQADSA-N 452.392 6.166 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(C(C)C)cc1 21005708 PPNZXQHTYYXXCS-HHHXNRCGSA-N 467.569 6.158 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)C2CCCCC2)c(C)c1 22536098 YMCQGJOVNYCSDA-DEOSSOPVSA-N 484.706 5.738 0 40 JKAB O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1ccccc1Br 22704050 CXDJRDIYAMSHNG-UHFFFAOYSA-N 468.401 5.853 0 40 JKAB Fc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)Nc3ccc(Cl)cc3Cl)CC2)cc1 22750297 YTKDPKXJDGGSIQ-UHFFFAOYSA-N 492.422 6.376 0 40 JKAB COC(=O)[C@H](N[C@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1)c1cccc2ccccc12 23017692 JUFDASFVZXYPQR-KAYWLYCHSA-N 489.015 5.579 0 40 JKAB COC(=O)c1ccoc1CSc1nnc(CNc2cccc(OC)c2)n1C1CCCCC1 24104785 CVDNEYABMBWWSJ-UHFFFAOYSA-N 456.568 5.076 0 40 JKAB COc1ccc(-c2nc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)cs2)cc1OC 26881345 BEYLSXXRZQJSFP-UHFFFAOYSA-N 496.976 5.336 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)c2oc3cc(Br)ccc3c2C)cc1 27662661 FGDVNNUTSVXWLP-UHFFFAOYSA-N 456.361 6.421 0 40 JKAB Cc1ccc([C@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCCC2)cc1 27662667 ROERNQNVMSZBOL-NRFANRHFSA-N 455.396 5.769 0 40 JKAB O=C(Nc1ccccc1F)c1nc(SCc2ccc(Cl)cc2)ncc1Br 28291988 ZKYAUAWUPNWZNN-UHFFFAOYSA-N 452.736 5.576 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)ccc1OCc1ccccc1 30953024 JZFMLYPCZGFOHT-MUUNZHRXSA-N 480.520 5.774 0 40 JKAB CC[C@H](C)c1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 31903651 USBPYXDOYXLHEV-BJKOFHAPSA-N 481.640 6.848 0 40 JKAB COc1ccc(/C=C2\S[C@@H](c3ccc(Cl)cc3)N(c3nc(-c4ccccc4)cs3)C2=O)cc1 32597906 SVQALETVUBKJAV-GJFKPFFXSA-N 491.037 7.292 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3cccc(C)c3)cc2s1 33000712 OGZXPFQHKLOVOG-UHFFFAOYSA-N 463.584 5.596 0 40 JKAB O=C1N/C(=N\c2cc(C(F)(F)F)ccc2Cl)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1 35646108 YGCVZUKOJZEBGN-ZDLGFXPLSA-N 483.298 7.164 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 38755640 OKBRFVWHTSXEPI-IBGZPJMESA-N 461.996 5.045 0 40 JKAB CCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)S/C1=N\c1cccc(C(=O)O)c1 39866627 IEZYKNRPSDEECT-UHCYRAGWSA-N 452.919 5.922 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1F 59418200 PZQKQSHCZHYAJX-OEAKJJBVSA-N 483.948 6.698 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCc1ccc(Cl)cc1 59503060 BSJXAEMVYONPQH-JLPGSUDCSA-N 489.999 6.960 0 40 JKAB COc1cc(NC(=O)c2nn(-c3ccccc3)c3c2CC/C3=C\c2ccccc2)cc(OC)c1OC 59918965 MYXQEPBJOYDQFH-CAPFRKAQSA-N 481.552 5.637 0 40 JKAB CCOc1ccc(C(=O)CSc2nccn2-c2ccc(C(=O)NCc3cccs3)cc2)cc1 67206569 OAXISGJAWWBUBU-UHFFFAOYSA-N 477.611 5.238 0 40 JKAB O=C(/C=C/c1cc2cc(Cl)ccc2o1)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 67339196 DSKBDMQYVAWXNG-FNORWQNLSA-N 462.880 6.804 0 40 JKAB C[C@H](OC(=O)c1ccccc1C(=O)c1ccccc1)C(=O)Nc1ccccc1C(=O)c1ccccc1 89573981 LHEKEYQYSWIURX-FQEVSTJZSA-N 477.516 5.333 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](NCCCc2ccccc2)c2ccccc2)cc1 95627008 NLBYDBVUJVOSPI-KYJUHHDHSA-N 484.665 5.978 0 40 JKAB O=C1CS[C@@H](c2cccc(OCc3ccccc3)c2)c2c(O)nn(C3CCSCC3)c2N1 96118224 DKNBIFZSWJYVFE-QFIPXVFZSA-N 467.616 5.011 0 40 JKAB COc1cccc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)c1 100931267 HYGAUVLNAWWTMG-VWPQPMDRSA-N 469.324 5.053 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(N(CC)CC)cc3)CC(O)=C2[C@@H]1c1ccccc1 102537969 ZJWFJRYSPRAWTE-QNLPTKCRSA-N 493.651 7.493 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1C 102755737 WQTMRVXPDUQCJJ-YTFSRNRJSA-N 467.352 5.661 0 40 JKAB O=C1S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1F 106697890 FJCKBBXFUBWEPP-MSXFZWOLSA-N 494.950 6.858 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H]([n+]5cccc6ccccc65)CC[C@]4(C)[C@H]3CC[C@@]21C 118926269 ZYKOTEKOORQIEQ-ITCYYOAUSA-N 498.819 9.710 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CC[C@H](C)CO4)[C@@H](C)[C@@H]32)C1 123312776 MUKOGWNBXRLZHQ-WSERAUSUSA-N 474.682 5.335 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)c1OCc1ccc(Cl)cc1 214588864 PGRJCJZOZIWNDV-OEAKJJBVSA-N 479.985 6.473 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 222599807 WTFRMTZEHPQTMJ-GBXCKJPGSA-N 459.030 5.264 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222603843 XZGFTJJUWBZXQZ-FQEVSTJZSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 222608008 CNZRXWZPCFFLAN-FUFSCUOVSA-N 470.657 5.973 0 40 JKAB CC[C@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(C)cc(C)c1)S(C)(=O)=O 222758525 PWIIGQRDGRWEFN-DHIUTWEWSA-N 472.651 5.047 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 222905293 BOLBDWOOEWSINA-OAHLLOKOSA-N 453.435 5.418 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1 223228043 YIDHYZSDQYRHEQ-HHHXNRCGSA-N 474.670 5.562 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 223324491 FLKRZWWFHUVKSG-PBNUPURSSA-N 453.995 5.455 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 223421126 IEOUXGGXCLMERX-GDLZYMKVSA-N 478.573 6.613 0 40 JKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 223422201 MBZYRJURFYMCAW-GDLZYMKVSA-N 464.590 5.965 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccncc1 223507705 FWHZKPKFVFVGRB-PKTZIBPZSA-N 490.430 5.203 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223776855 QPAXDODPFIYANR-RUZDIDTESA-N 471.085 6.294 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223833736 PDLFMAVGEIOYME-DQEYMECFSA-N 485.565 5.616 0 40 JKAB O=C(c1cnn(-c2ccc(Cl)cc2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 224057646 CPZWRESYMRQTTJ-UHFFFAOYSA-N 456.977 5.073 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc4c5c(cccc35)CC4)c2C)cc1 224081958 IWJUQWNKOMTICN-UHFFFAOYSA-N 456.567 5.608 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 224310740 DNKWXPNAKROUDG-DEOSSOPVSA-N 457.014 5.202 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224316376 IWTQVWJSAVXZGW-QGZVFWFLSA-N 467.462 5.583 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 224380867 OSDZHBVUQXTWMS-CLJLJLNGSA-N 483.593 6.340 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 224413739 PHTMSYGEVXVTDD-GOSISDBHSA-N 481.489 5.806 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1C1CCCC1 224461807 XUMPJQOKUFXTFC-DNQXCXABSA-N 451.039 6.446 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccc(-c2ccccc2)cc1 224558347 LCQYJFHEIGPWIC-UHFFFAOYSA-N 492.619 6.294 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 224595371 XRGJTPCYFSDFIQ-HSZRJFAPSA-N 461.071 5.710 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1Cc1ccccc1 224600820 ACOHBFQBRVNEGZ-IZZNHLLZSA-N 454.599 5.431 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccc(C)c(C)c1 224624847 IVIIHLGUMQCZGZ-UHFFFAOYSA-N 493.047 6.205 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(CN4CCCCC4)c3)ccc2C)cc1 224662852 SNAIBQFUVAAYNI-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 224663142 OXGNRGICINBUNK-DEOSSOPVSA-N 475.098 6.100 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 224673977 NBEDHEHGAUHZND-KRWDZBQOSA-N 463.018 5.188 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccccc2C(F)(F)F)S(C)(=O)=O)cc1 224783764 JDENJGZWDOEARN-SFHVURJKSA-N 484.584 5.618 0 40 JKAB Cc1ccccc1CN(C(=O)CCSCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224786599 AGOHZMABSIMXJS-NDEPHWFRSA-N 488.697 5.783 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224813141 ALUAJUCODYDAEG-HHHXNRCGSA-N 472.629 5.155 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 224922346 UUYVHZRMCHLSOE-MRXNPFEDSA-N 497.850 5.892 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224950465 WQFQRDQLLVSNDN-UHFFFAOYSA-N 461.359 6.894 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC2CCCCC2)cc1 225059520 FQRCLYMXOHXVAR-AREMUKBSSA-N 450.623 5.193 0 40 JKAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)(C)C)c(OC)c1 225116328 CAAIGOMHCHJJNL-PKTZIBPZSA-N 477.634 5.073 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 225173560 FJFUDXYTTWGXON-SFHVURJKSA-N 460.590 5.064 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 225275580 JCUNZYLBXPQZLX-QHCPKHFHSA-N 479.423 5.931 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 225314988 MAFOQHGUMWRWNQ-NDEPHWFRSA-N 488.697 5.785 0 40 JKAB Cc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccc(F)cc3)n2)cc1 225530226 JRWGJDIHIUQQNQ-UHFFFAOYSA-N 458.518 5.235 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 225572987 PQOYYNUNJDCAQI-RUZDIDTESA-N 481.061 5.268 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 225594189 VPMQVDJWAXYDTP-AREMUKBSSA-N 495.088 5.907 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 225696732 KYKKNOZIVYSAAH-VGOFRKELSA-N 481.489 6.116 0 40 JKAB Cc1cccc(CN(CC(=O)N(C)c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 226019461 BEKCUTNRHCOHBU-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)cc1OCc1ccccn1 257220575 DLGONXTUSSLWME-QFIPXVFZSA-N 467.569 5.312 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cccc(Cl)c2)Cc2cccc(F)c2F)C1 257225058 FEPWYWYPWKRTAL-DNQXCXABSA-N 486.946 5.002 0 40 JKAB CC(C)c1cc(-c2cc(N[C@H](C)CCc3ccccc3)nc(N)n2)n(-c2ccc(Cl)cc2)n1 257268806 MNGYRJXPDVVBPB-GOSISDBHSA-N 461.013 6.122 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](Cc3ccc4[nH]ncc4c3)CC2)cc1NCc1cccnc1 257284210 PBTNFMVWYPUAIP-FQEVSTJZSA-N 469.589 5.064 0 40 JKAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2ccccc2C(F)(F)F)CC1)N1CCCCC1 257284897 PETPFKUFGZAFSW-UHFFFAOYSA-N 488.550 5.409 0 40 JKAB CC(C)CN1C(=O)C2(CCN(C(=O)c3cc4ccccc4[nH]3)CC2)C[C@@H]1Cc1cccc(F)c1 257339626 ZCNWKDKISYQXSZ-QHCPKHFHSA-N 461.581 5.029 0 40 JKAB CCOc1cc(CO)cc(Br)c1OCc1ccc(OCc2ccccc2)c(OC)c1 408540479 SHOPWWVJRHTAFX-UHFFFAOYSA-N 473.363 5.507 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1NC(=O)c1ccc(Cl)cc1Cl 408560012 ZNBRSZAKCXHITD-UHFFFAOYSA-N 493.412 5.980 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 408560191 CYPDJBBLWZWYTJ-UHFFFAOYSA-N 492.442 6.854 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)c(C)c1 408561849 WAOMQLWMKJGWFP-JOCHJYFZSA-N 494.682 5.802 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)Nc1ccc(Cl)cc1 408671804 UWCNZSCEGHAGEW-UHFFFAOYSA-N 495.760 6.113 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3c(C)cccc3Cl)nn2-c2ccc(Cl)c(Cl)c2)c1 408698497 QHPMUTKCCARIFA-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(F)cc2)cc1 408699319 SUUHEWMDCLDPPW-UHFFFAOYSA-N 471.319 6.031 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 408702159 KHGJAULIXXDVEH-UHFFFAOYSA-N 485.005 5.868 0 40 JKAB CCOc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408704935 VYEIFZFREFSCBQ-RUZDIDTESA-N 466.990 5.765 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCCCC4)cc3c2)cc1Cl 408713286 RLXQIEUMMUARDG-UHFFFAOYSA-N 479.023 5.380 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3cccc(Cl)c3)cc2)c1 408923260 AYDFMLIOAAPCEC-UHFFFAOYSA-N 461.008 5.321 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 408941514 WUEXCUYSCXIOSF-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CCc1ccccc1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409005759 VHIJJSLLJFUMLS-UHFFFAOYSA-N 491.440 5.694 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccccc1F 409035054 ORVOEQZHQULTAV-STZFKDTASA-N 497.389 5.772 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 409069359 IPFLPXYZJWPJIA-VCHYOVAHSA-N 486.804 6.681 0 40 JKAB CCCCOc1ccc(C2=N/C(=C/c3cccc(OCc4ccccc4Cl)c3)C(=O)O2)cc1 409070232 NNOWFTCGQDSMEL-KOEQRZSOSA-N 461.945 6.442 0 40 JKAB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409093052 YXDCCGRHSKDFBJ-JAIQZWGSSA-N 475.372 5.806 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1 409100034 PIBUDCPFQVZAEU-UHFFFAOYSA-N 456.615 5.768 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCc1cccc(Cl)c1 409111885 CWODTIARUVUVAQ-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB COc1ccc(NCc2cc(Br)cc(Br)c2OCc2cccc(F)c2)cc1 409133477 MQASPADPGYSQDJ-UHFFFAOYSA-N 495.186 6.550 0 40 JKAB Cc1ccc(COc2c(Br)cc(Br)cc2CNc2ccc(Cl)cc2)cc1 409182669 MYHYIVFIGRDBMX-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3C(C)C)c(OCC)c2)C1=O 409361357 RIYIGKPAACKRBK-HZHRSRAPSA-N 482.602 5.673 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2cc(C)ccc2C)cc1 409377872 LVQUYVNPFZYLFM-XMMPIXPASA-N 477.586 5.089 0 40 JKAB Cc1ccccc1CCc1nc(N2CCC[C@H]2c2nc(C)c(Br)s2)ncc1C(=O)O 585266492 DNERJBHBLPJFFB-SFHVURJKSA-N 487.423 5.137 0 40 JKAB COc1ccccc1OCC(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1CC(C)C 643582074 KILJNYGPOITRAT-DEOSSOPVSA-N 474.601 5.522 0 40 JKAB O=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1cccc(Cl)c1)CCOCCO2 643583164 SEZLEWZUSXFGQH-UHFFFAOYSA-N 451.950 5.040 0 40 JKAB Cc1cnc(Nc2cccc([C@@H]3CN(C(=O)CN(CCC(C)C)c4ccccc4)CCO3)n2)s1 2037835873 DYXAHINYWIPFCF-QHCPKHFHSA-N 479.650 5.043 0 40 JKAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccc(F)cc3F)C[C@H]2C[C@@H]1Oc1ccccn1 2332242910 ZDDLRSUASYGYSJ-BKJLSBSTSA-N 474.555 5.549 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(OC)cc2)cc1 649956 CUFTVAIKYWTSSY-UHFFFAOYSA-N 490.585 5.081 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccco1 703956 ITXBCGGYLDNNHT-UHFFFAOYSA-N 474.007 5.409 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)cc1 705373 ZYSCYMUIRJOUJG-UHFFFAOYSA-N 475.639 6.161 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)cc1Cl 925346 ACMRSKBIVYOOIS-UHFFFAOYSA-N 478.021 5.250 0 40 JKAB Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4c5ccccc5CCc5ccccc54)o3)cc2c1C 1223302 JOORJMHHXKQROB-UHFFFAOYSA-N 480.593 6.390 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n(CC(=O)N4CCCCC4)n3)cc2)cc1 1361643 BAPZHMRDVKKVTH-UHFFFAOYSA-N 479.584 5.185 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)CN3CCN(C4CCCCC4)CC3)sc3c2CCCC3)cc1 1362106 RIILQTFFKWBFKT-UHFFFAOYSA-N 479.690 5.055 0 40 JKAB O=C(c1ccccc1Cl)N(C(=O)c1ccccc1Cl)c1nccc(-c2cccs2)n1 1404053 MPYUVURHQPTNQB-UHFFFAOYSA-N 454.338 5.999 0 40 JKAB aggregator CCOc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@H]2c2ccccc2F)cc1 1404938 CAIXLRXOUPEMTL-AREMUKBSSA-N 475.951 5.312 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4cccc(C)c4)cc3)cc2)cc1 1433569 JVQRHRARSBANEX-UHFFFAOYSA-N 479.536 5.761 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1 1439267 UZVMDLFJVMGDKR-KRWDZBQOSA-N 455.341 5.564 0 40 JKAB CSc1ccc([C@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCN(C)CC2)cc1 1448847 RQEKLATZMOSROY-JOCHJYFZSA-N 455.649 5.269 0 40 JKAB CCCCSc1nc2c(c(=O)n1Cc1ccccc1)[C@](C)(C1CCCCC1)Cc1ccccc1-2 1831310 OSLOCWZMKKKGHT-PMERELPUSA-N 472.698 7.245 0 40 JKAB Cc1cccc(CSCCNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 2089127 TWFGEDRGPAHHCD-UHFFFAOYSA-N 496.698 5.363 0 40 JKAB Cc1ccc(COc2ccc3c(C)c(CCC(=O)N4CC[C@]5(O)CCCC[C@@H]5C4)c(=O)oc3c2)cc1 2112082 KHUNKEIZKGTITM-WVXBCFDCSA-N 489.612 5.075 0 40 JKAB biogenic CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCc5ccc(F)cc5)nnc4c23)CO1 2210472 DKCLNVYPYYKARS-NRFANRHFSA-N 460.625 5.734 0 40 JKAB COc1cccc(Oc2cnc(N)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2O)c1 2215184 RXYSTCFMCKYPPF-UHFFFAOYSA-N 484.339 6.118 0 40 JKAB biogenic O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2415642 PKBBEHGCRYXXSN-UHFFFAOYSA-N 485.495 6.486 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 2419088 MBWIMJXBBHWJBV-IBGZPJMESA-N 467.934 5.009 0 40 JKAB Nn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(Cl)cc1Cl 2422256 VCTRHPFESPWTQK-UHFFFAOYSA-N 463.177 5.003 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(c3ccccc3)c3ccccc3)n2C)c1 2621251 YOFLBVGJGSFLHW-UHFFFAOYSA-N 492.670 5.394 0 40 JKAB CC[C@H](C)Sc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Br)cc1 2721805 RQEMJSTZQNDBQD-NSHDSACASA-N 458.424 5.889 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C(F)(F)F)c4)c3N2)cc1 3012667 UFVICOQGZRVASX-QZTJIDSGSA-N 468.401 6.123 0 40 JKAB O=c1c2sccc2nc(SCc2c(F)cccc2Cl)n1CCc1ccc(Cl)cc1 3059201 NTEWEHCEHZMVNB-UHFFFAOYSA-N 465.402 6.439 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc12 3217300 LVOWFULWKYJGCY-UHFFFAOYSA-N 486.980 6.756 0 40 JKAB CCOc1ccc(CCNC(=O)CSc2ncnc3scc(-c4ccccc4)c23)cc1OCC 3270232 DFDCJXGSPUBKRB-UHFFFAOYSA-N 493.654 5.607 0 40 JKAB CC[C@@H](C)CCCCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc2c1=O 3313839 BCGQKZJMGKBLFE-OAHLLOKOSA-N 493.460 6.046 0 40 JKAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)Nc1cc(C(F)(F)F)ccc1Cl 3340941 DJNUROWUNHZUCB-UHFFFAOYSA-N 450.631 5.626 0 40 JKAB CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(C)n1-c1ccccc1 3365090 RAOBDMLOFGNLET-UHFFFAOYSA-N 472.364 5.553 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Nc3ccc(SC(F)F)cc3)s2)c1C 3378586 AKPXJJJLJOQXQI-UHFFFAOYSA-N 498.602 5.693 0 40 JKAB O=C(Nc1ccccc1C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccco1 3530324 HPTXNKXRSTZADE-UHFFFAOYSA-N 470.506 5.518 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 6074104 GNZAISSQIMYFPT-HHHXNRCGSA-N 492.616 5.856 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 6821438 YWCFUKZJVLUGNH-JKSUJKDBSA-N 459.537 6.795 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C12CC3CC(CC(C3)C1)C2 8431863 LYQVDFMMBXROOT-UHFFFAOYSA-N 469.603 5.764 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)c(Cl)c3N2)cc1 8444691 JXJWWDOCIQRZSZ-MSOLQXFVSA-N 462.903 5.777 0 40 JKAB COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3cccc(Cl)c3C)c2cc1OC 8594043 WJCXASZBRIAWRD-UHFFFAOYSA-N 491.975 5.231 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CC1=O 8606522 AVPCKKDKTRJREM-OAQYLSRUSA-N 474.004 6.242 0 40 JKAB Cc1nc(-c2ccc(NC(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)cc2)cs1 8709596 UUBOVQNQAXXZTM-UHFFFAOYSA-N 461.616 5.367 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NC2CCCCCC2)cc1F)c1ccc(Cl)cc1Cl 8810494 HFMNOAJVJHKKOO-UHFFFAOYSA-N 459.370 5.386 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1 8830927 DJZUUVXCGUDCMJ-UHFFFAOYSA-N 489.622 5.629 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)ccc3Cl)oc2c1 8831918 CJCPGSBTCJKXBC-UHFFFAOYSA-N 455.341 6.906 0 40 JKAB O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCS[C@@H]1c1ccc2c3c(cccc13)CC2 8834522 XGAFQKQHNUKNCR-HHHXNRCGSA-N 457.620 6.042 0 40 JKAB CCCCCOC(=O)CSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCCC3 8837599 OYMWDDQEUICYJB-UHFFFAOYSA-N 457.665 6.142 0 40 JKAB O=C(c1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1 8852778 XPMZPGGKWQLWBI-UHFFFAOYSA-N 454.957 6.290 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC 8869472 WHXUMXZBUKHDBU-RUZDIDTESA-N 473.525 5.627 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2cccc(C)c2)CC1=O 8871308 SQNNXGWVLNPICE-NRFANRHFSA-N 455.558 5.343 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1Cl 8903792 QOAVRYFTTNYCDY-UHFFFAOYSA-N 477.995 5.040 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccccc4Br)ccc3o2)cc1OC 8903819 CJDLUJLMSNNDEB-UHFFFAOYSA-N 453.292 5.527 0 40 JKAB CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1 8994862 XIMVPSIZYNMENN-VWLOTQADSA-N 499.055 5.271 0 40 JKAB Clc1ccc(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)cc1 9013674 BSROIOYKLLTYLU-QHCPKHFHSA-N 460.924 6.884 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)n2Cc2ccco2)c1 9126243 ZLGHRAIAVPMQDC-QFIPXVFZSA-N 490.629 5.467 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(OCc2ccccc2)cc1 9142352 OVOLUIWYVDRWNV-UHFFFAOYSA-N 465.789 6.353 0 40 JKAB CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)cc1OCC 9195027 HWPXTUDUCDGOPK-KRWDZBQOSA-N 453.539 5.372 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N3CC[C@@H]4CCCC[C@@H]4C3)n2C2CCCCC2)c1 9209240 RLUVECLJYLXESO-LEWJYISDSA-N 497.709 5.535 0 40 JKAB CSc1nc(N2CCC(C)CC2)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 9210734 WZKOLQSRENCQPY-UHFFFAOYSA-N 470.708 6.248 0 40 JKAB Cc1nc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)ccc2n1-c1ccccc1 9224093 QJFHUXGJCNCCIC-UHFFFAOYSA-N 495.004 5.024 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1ccc(Br)cc1 9225688 QAWXPMQORTYXBC-QHCPKHFHSA-N 483.362 5.068 0 40 JKAB CCc1ccc(NCc2cc3cc(OC)c(OC)cc3n(CC(=O)Nc3ccc(C)cc3)c2=O)cc1 9228329 TXGFWHBZJSTSKO-UHFFFAOYSA-N 485.584 5.140 0 40 JKAB Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(Br)cc2)n1 9282601 DIKYBFYLZDKPJK-QFIPXVFZSA-N 475.342 5.626 0 40 JKAB Cc1ccc(-c2cn(-c3ccccc3)nc2/C=C/[C@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1 9291897 IKNUREWCVWFRDV-XCXBIEIDSA-N 474.608 5.793 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1-c1ccc(OC)cc1 9307205 LCRTUSQXJNNHDG-UHFFFAOYSA-N 488.613 5.457 0 40 JKAB CC(C)(C)c1ccc(CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 9307249 VYMOIIIVYQBXAB-UHFFFAOYSA-N 455.671 7.822 0 40 JKAB CN1C(=O)C(Sc2nnc(NCc3ccco3)s2)=C2CCCC[C@]21c1ccccc1Cl 9365965 BIYKKXSLHLEBCD-QFIPXVFZSA-N 473.023 5.684 0 40 JKAB COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(Br)o1 9413718 HZYAIIGDZIMDOL-UHFFFAOYSA-N 455.264 5.302 0 40 JKAB CCOc1ccc2ccccc2c1C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(OC)cc1 9569311 JIUKWBXXTGMTKS-DEOSSOPVSA-N 495.622 5.254 0 40 JKAB CCc1ccc(NC(=O)c2ccccc2NCc2nnc(-c3ccc(Br)cc3)o2)cc1 9647197 XISYLCCFIFJMHO-UHFFFAOYSA-N 477.362 5.926 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2C2CCCCC2)cc1OC 9715174 SSVXWOXEOVAPML-UHFFFAOYSA-N 496.633 5.590 0 40 JKAB COc1ccc(Br)cc1-c1nc(CSc2nnnn2-c2cc(C)ccc2C)cs1 9884478 SGNUTWBBISLZGJ-UHFFFAOYSA-N 488.436 5.466 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cccc(Cl)c1Cl 9892161 SDUYITQNWMJUGD-UHFFFAOYSA-N 460.317 6.068 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cccc(O[C@@H](C)CC)c4)cc3)nc2c1 10119791 KFRUHEJLWRLVKI-INIZCTEOSA-N 493.401 7.249 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2N1S(=O)(=O)c1ccccc1 10325745 BJQSQBFYQWNSSG-FQEVSTJZSA-N 484.577 5.871 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)cc1 10326302 UKJCPKHUAHVUSZ-LJQANCHMSA-N 492.597 5.036 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 10333250 ZCWKFEGVCPPMRG-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1 10337097 NRBXLWCCNGKNLY-LJQANCHMSA-N 454.617 5.248 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccccc3Oc3ccccc3)cc2)S(C)(=O)=O)c1 10369333 FLOJYDXYAAECLT-UHFFFAOYSA-N 486.593 6.006 0 40 JKAB CCc1ccc2c(c1)[C@]1(Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN31)C(=O)N2 11990393 QKXSWXGXTXNFTF-RDGATRHJSA-N 474.358 5.360 0 40 JKAB C[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1-c1nnc(-c2ccc(Cl)c(Cl)c2)o1 12364869 NXYUYMYIQIECNJ-CQSZACIVSA-N 454.313 6.116 0 40 JKAB CCC(C)(C)c1ccc(OCCCC(=O)Nc2c(C(C)C)cccc2C(C)C)c(C(C)(C)CC)c1 12490851 XHPFCSAHXIAZKC-UHFFFAOYSA-N 479.749 9.106 0 40 JKAB Cc1nccn1Cc1cccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)c1 12544352 LHZJJKRCDQBVRW-UHFFFAOYSA-N 461.569 5.082 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccc(SC)cc3)ccc2C)cc1 12566869 POJSWXBBFMBKLW-VIZOYTHASA-N 468.600 5.178 0 40 JKAB COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(C(C)C)cc2)n(C)n1 12602824 PIVNXFWJYBEFAO-PWWKTKHKSA-N 488.632 5.646 0 40 JKAB biogenic,in-vitro CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 12608740 HBYMZCRWTKOOMN-GOSISDBHSA-N 471.586 5.287 0 40 JKAB CCn1c(SCC(=O)N(C)Cc2ccc(OC)c(OC)c2)nnc1-c1ccc(C(C)(C)C)cc1 12902376 JDKDVHUCROUYJI-UHFFFAOYSA-N 482.650 5.030 0 40 JKAB O=C(CSc1nc(CCc2ccccc2)nc2sc3c(c12)CCCC3)NC1CCCC1 13027848 YRCHYEKPYYLUNU-UHFFFAOYSA-N 451.661 5.506 0 40 JKAB CN(CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1 13068907 GDEZAAUADLVQOK-UHFFFAOYSA-N 457.958 5.139 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)CC2 13071954 QIRZRXWCGDAUFE-QHCPKHFHSA-N 477.413 5.658 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)NCC1CCCCC1 13118068 WGLBVHPFBKSSTR-GOSISDBHSA-N 468.598 5.163 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1 13131745 UZTSBDMMRJSSJV-WNJJXGMVSA-N 463.556 6.409 0 40 JKAB Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 13138376 YQYLIOLYBHUMFF-VWLOTQADSA-N 483.637 6.569 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)c(C)n1C[C@@H]1CCCO1 13146417 OYXWYHKRQFEPAA-HNNXBMFYSA-N 488.034 6.177 0 40 JKAB CCOc1ccc(Oc2ccc(S(=O)(=O)NNc3cc(C)c4cccc(C)c4n3)cc2)cc1 13148787 OFZUDXMNEJBDLM-UHFFFAOYSA-N 463.559 5.348 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13495753 UMZOATOEENTNQI-QFIPXVFZSA-N 464.639 5.183 0 40 JKAB CCC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 13499332 DYWVMTVCEOHLNZ-MHZLTWQESA-N 496.615 5.202 0 40 JKAB CCOc1ccccc1NC(=O)COc1ccc2c(=O)c(-c3ccc(OC)cc3)c(C)oc2c1 13655973 ORJDWWICTVLEOH-UHFFFAOYSA-N 459.498 5.193 0 40 JKAB biogenic COc1cccc(C2=CSC3=NC4=C(CN(C)C/C4=C\c4ccccc4)[C@H](c4ccccc4)N23)c1 13660529 RJGOHYJSNQTSDS-IMBQCAHCSA-N 477.633 6.436 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Cl)c1OCCOc1ccc(OC)cc1 13897012 VKSAEODIQPYBLN-KQWNVCNZSA-N 493.943 5.550 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2Cl)c(C)c1 14153315 ZGHZMKYBGIOHDG-UHFFFAOYSA-N 455.045 5.019 0 40 JKAB Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc(-c2nc3ccccc3s2)c1O 14275107 HJJGTAXCYDZRLH-DHZHZOJOSA-N 480.014 6.157 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(I)cn3)o2)cc1Cl 14275599 ZIEOQAKBWHOFHU-UHFFFAOYSA-N 497.745 5.035 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)c(C)c1 14399424 WFVXLRARCYLXLY-LJQANCHMSA-N 487.021 5.780 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1S(=O)(=O)N1CCCC1 14623195 LNMWVNLWVQPVBE-UHFFFAOYSA-N 486.977 5.178 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccc2ncsc2c1 15891913 JVKNKUGDJDMMQT-UHFFFAOYSA-N 488.388 5.112 0 40 JKAB C[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1 15947675 XFLCFVRGFDABGL-VOIUYBSRSA-N 474.626 6.819 0 40 JKAB CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(Cl)cc2)o1 15987441 QQROJLMFPASPKB-HXUWFJFHSA-N 485.009 6.305 0 40 JKAB COc1ccc(CCNCc2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)cc1 16216578 JIQGZZXVVHNLIJ-UHFFFAOYSA-N 474.370 5.517 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2cccs2)N1c1ccc(N2CCOCC2)cc1 16682608 XOLYFQUPKKLCLR-XMMPIXPASA-N 497.020 5.140 0 40 JKAB COc1ccc2cc(Br)ccc2c1CC(=O)N1CCC(Cc2ccccc2)CC1 16739522 RIKOIKDNXQHDII-UHFFFAOYSA-N 452.392 5.635 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)c1cccc(C(F)(F)F)c1 17149903 AZNNRFHSVHEKEN-JOCHJYFZSA-N 489.519 5.269 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2)c1ccco1 17179123 HPJKELXJIOFHQW-UHFFFAOYSA-N 471.607 6.428 0 40 JKAB Cc1nn(Cc2ccccc2)c2c1C(c1ccc(Cl)cc1)c1c(C)nn(Cc3ccccc3)c1O2 18197000 UNICWCGVVLDNKE-UHFFFAOYSA-N 480.999 6.732 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cccc2ccccc12 19818289 RBXQBWHBGDRONA-DQEYMECFSA-N 455.558 5.351 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1 20010567 AVAQUJFLYRBYOG-GOSISDBHSA-N 491.440 5.370 0 40 JKAB CSc1ccc([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 20023868 WLMUJRQFOPUWLM-VQTJNVASSA-N 482.671 5.258 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2F)n2nc(SCc3cccc(C)c3)nc2N1 20181690 XOZZOWTTXBXWFY-DEOSSOPVSA-N 485.588 5.946 0 40 JKAB COc1ccc([C@@H](CNC(=O)C[C@@H](NC(C)=O)c2ccc(C)cc2)c2c[nH]c3ccccc23)cc1 21327689 XSABSWNBNZTKEC-LEAFIULHSA-N 469.585 5.001 0 40 JKAB CCCOC(=O)[C@@H](CC(C)C)NC(=O)c1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1 21963870 RSHBJZRHKIOYTM-AREMUKBSSA-N 484.681 5.892 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1C 22606185 FPJVCHZAXFLBAN-UXHICEINSA-N 480.605 5.382 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(-c4ccoc4C)n3-c3ccccc3)cs2)cc1OC 23640115 WPNIEBODNDGDJY-UHFFFAOYSA-N 490.610 6.269 0 40 JKAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1 25275894 JLKNITSRMMLFIL-UHFFFAOYSA-N 465.510 5.230 0 40 JKAB CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCC)c(OC)c2)cc1 32115210 VGHRUCBGXPQYQL-UHFFFAOYSA-N 485.650 5.910 0 40 JKAB FC(F)(F)c1ccc(-c2noc(CSc3ccc(-c4ccc5c(c4)OCO5)nn3)n2)cc1 33021971 CFBWWENOZXIYMW-UHFFFAOYSA-N 458.421 5.233 0 40 JKAB CC(C)n1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114485 WCGCSHPVDGCLDL-UHFFFAOYSA-N 466.994 5.367 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cccc(C)c2C)cc1OCC 33444826 AAQKMQDCTRJELG-UHFFFAOYSA-N 453.320 5.348 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cccc(OCc2ccccc2)c1 33649562 JSLYTAXTANMZFO-UHFFFAOYSA-N 481.935 6.945 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccc(Br)cc2)cc1OC 33666400 QOCRVMWOCAPECP-UHFFFAOYSA-N 490.135 5.103 0 40 JKAB Cc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)c(C(=O)NCc2ccco2)c1-c1ccccc1 35897885 RFJLOACBINKFCY-OSZJIOELSA-N 490.581 5.098 0 40 JKAB CC(=O)C(C(C)=O)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@@H](c3ccccc3)[C@@H]3CCCC[C@]31N=2 36003870 POEVUWKCELIZDE-KWHBQZNLSA-N 474.604 5.180 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@H]4[C@H]5OC(=O)[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 36368151 LRSKMNLPUCXLLZ-UGQWXYSNSA-N 498.748 7.335 0 40 JKAB biogenic O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 36611134 SUWPEVVZBURWRO-UHFFFAOYSA-N 478.898 5.489 0 40 JKAB COCCCn1c(C)cc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C(C)C)c1C 36821508 ZPUCJPSBGZYINX-UHFFFAOYSA-N 461.653 5.086 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43727080 BRYMWRQCRUSLGF-WOZUAGRISA-N 469.368 5.124 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 57316080 KLRKLLULLORPKL-UHFFFAOYSA-N 461.993 6.977 0 40 JKAB CCOc1cc(/C=C2/N=C(C)OC2=O)cc(Br)c1OCc1ccc(Br)cc1 59484426 HQJMHRFOACWKGK-RQZCQDPDSA-N 495.167 5.505 0 40 JKAB COC(=O)COc1cc(-c2ccc(Cl)cc2)nc2ccc(NC(=O)c3c(F)cccc3F)cc12 65034046 IXCSCGWFQOFKRJ-UHFFFAOYSA-N 482.870 5.638 0 40 JKAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccccn2)cc1 67190121 UJZLFHARGOVVAD-LVWGJNHUSA-N 450.292 5.084 0 40 JKAB Cc1cccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c3)n2)c1 67289460 VNFDWCKHNSOKCE-UHFFFAOYSA-N 488.853 5.185 0 40 JKAB CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4C[C@@H]5O[C@]6(CC[C@H](C)CN6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 70688146 RRKWIQVQKFFJJW-MMGMDZEISA-N 469.710 6.248 0 40 JKAB biogenic O=C(N1N=C(c2cccc(Br)c2)C[C@H]1c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 95116656 YMJRWBTYDCNJJK-TWSMWQQMSA-N 481.409 6.482 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)C3CC3)[C@H](c3ccc(Cl)cc3Cl)C2=C(O)C1 102486038 QNFKEFNYQKNBHA-HSZRJFAPSA-N 455.385 7.196 0 40 JKAB C[C@H](NC(=O)[C@@H](C)OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 102956157 FXGYCEHJUKBNQH-VQKYNOOZSA-N 488.600 6.231 0 40 JKAB O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1Cc1ccccc1 106681870 PTUGBEGYACIIQN-ZSOIEALJSA-N 469.154 5.154 0 40 JKAB Cc1ccc(C)c(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)c1 106937629 LZRGJYHNJHPYKR-UMFSSWHCSA-N 461.949 5.591 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1(C)C 118928816 PTDBQIJPNPGLEF-GRTJEDPYSA-N 456.755 8.596 0 40 JKAB CC[C@@H](Sc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(OC)c1 206595157 HPCCFCWNMCTFNP-LJQANCHMSA-N 486.018 5.619 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1ccccc1Cl 214114534 VQZNBJOUEOEYPL-LPYMAVHISA-N 453.922 6.295 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OC(C)=O 215059833 HAFBEBULISRRFC-YBFXNURJSA-N 476.348 5.010 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 222491048 ZAZMIFDMDARDDP-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 222752088 HFOJRYVSZXLHFS-MHZLTWQESA-N 460.593 5.089 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 223107446 UKAAJNSNPLRKRO-SFHVURJKSA-N 471.022 5.360 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCC(C)C)cc1 223279041 OSJFRYYUJZEZJR-MUUNZHRXSA-N 472.629 5.040 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 223392870 WCQXJJQUKQVSEE-SANMLTNESA-N 479.020 5.275 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 223651882 HYFKHEAGHWAXFQ-FIPFOOKPSA-N 491.075 6.054 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 223942921 PJTMXOAZXAUFIH-HSZRJFAPSA-N 493.475 6.219 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NC(C)=O)cc3)o2)cc1 223990186 CAJVNOOSEUSFRJ-SXOMAYOGSA-N 498.608 5.876 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 224063342 WYZLKBRQWXCDPS-UHFFFAOYSA-N 489.572 5.030 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)C 224152874 JVHXRVHJSQZRBK-NDEPHWFRSA-N 486.656 5.664 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 224244776 LUNQVEBJWKKCBJ-DEOSSOPVSA-N 491.072 5.887 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224245118 UJSNWLGPQQUNLG-FQEVSTJZSA-N 461.071 5.380 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 224278884 YKAAUYIPQDIKEO-SANMLTNESA-N 479.020 5.057 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccc2ccccc2c1 224317293 QDKLGWJQQNHZPB-UHFFFAOYSA-N 470.544 5.529 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(OC)c2)cc1 224344596 KYJLUWDUIQMPLE-FTJBHMTQSA-N 454.599 5.620 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 224480921 GRLIEIHJYQAWNL-HSZRJFAPSA-N 491.459 5.855 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1cccc(Cl)c1 224490236 UXSBXCXGKDDNGO-UHFFFAOYSA-N 487.983 7.149 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)c1 224546167 LDJFSUGNUXKCOG-RPWUZVMVSA-N 471.538 5.226 0 40 JKAB CCOc1ccc(C(=O)NCCC2=CCCCC2)cc1COc1ccc(-c2ccccc2)cc1 224551416 QNAHXHRAUNZQIV-UHFFFAOYSA-N 455.598 6.952 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC2CCCC2)cc1 224559448 WCFFHMQNHOMFOI-SANMLTNESA-N 450.623 5.056 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccccc1 224722285 JZDOFAKDVJQJJX-IBGZPJMESA-N 487.438 5.084 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224840886 VECQHFQTRPIOFS-LJAQVGFWSA-N 484.640 5.381 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224847996 HCDZGFXRESRARV-SANMLTNESA-N 495.088 5.905 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224869407 LZEOCSVCSXJCNH-NDEPHWFRSA-N 491.075 6.000 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 225027260 FREVVBVTQFPCEY-AREMUKBSSA-N 450.623 5.445 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 225135882 KHMTUZVLMSPZTH-IAGOWNOFSA-N 467.462 5.559 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225170094 ZYTJUUMQOWOOMC-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1OC 225192951 MVHKKUQTICXBNZ-SXOMAYOGSA-N 497.624 5.407 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N1CCS/C1=C/c1csc(-c2cccnc2)n1 225260874 CMCMLEDFHIQHBV-XQNSMLJCSA-N 455.608 5.911 0 40 JKAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c1C 225342391 SYBBVTNEWAQXQZ-DQEYMECFSA-N 464.635 5.111 0 40 JKAB Cc1cc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)ccc1N1CCCC1=O 225342833 VHAQDANYSBHVQV-UHFFFAOYSA-N 468.475 5.648 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(C)c(C)c1 225343848 WAVMOSGDZUWBDJ-SANMLTNESA-N 450.623 5.111 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1C 225487974 YERDCEKDORFIOV-MHZLTWQESA-N 490.619 5.378 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)cc1C 225512962 UHIFMUWGFMEBFD-SXOMAYOGSA-N 481.625 5.100 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1 225575490 GPPNICQBFBBHBG-CVDCTZTESA-N 489.454 5.167 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225582501 IFDKMYXNXWCXSO-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)c1 225636545 QWDZSEUVCTVASC-WUFINQPMSA-N 496.636 5.960 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1 225694557 OSAUBQXRCDPXJH-GOSISDBHSA-N 477.468 5.121 0 40 JKAB CCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225800415 SVUNSEVVMUZUOM-UHFFFAOYSA-N 473.019 5.436 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 225814320 SFVJFYHEOLOXIG-HXUWFJFHSA-N 450.604 5.466 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 225984220 LCUUQXNOOGYMQE-UHFFFAOYSA-N 463.386 5.308 0 40 JKAB Cc1cccc(C(=O)N2CCCc3cc(C(=O)Nc4c(C)cc(Br)cc4C)ccc32)c1 226091958 GBSBJEDTCYWKSG-UHFFFAOYSA-N 477.402 6.220 0 40 JKAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccccc3)[C@]12C 253498598 VUCXSJQWKDYYHQ-DKEJFSPESA-N 494.672 6.551 0 40 JKAB Cc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3ccccc3Cn3ccnc3C)C2)n1 257207671 BIRRVFHQDMSKSQ-HSZRJFAPSA-N 467.573 5.150 0 40 JKAB Cc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(C(=O)CC(C)C)CC2)ccc1Cl 257240587 HUFRCGBQUQZOGO-UHFFFAOYSA-N 485.068 5.731 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)C2)cc1 257309888 UCURZZXMKBLXII-SSEXGKCCSA-N 470.613 5.345 0 40 JKAB COc1ccccc1-c1cccc(CC2(C(=O)NCCCN3[C@@H](C)CCC[C@@H]3C)CCOCC2)c1 257316241 VETBUIHJGDNNPD-ZEQRLZLVSA-N 478.677 5.471 0 40 JKAB COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)c(F)c1)CN2Cc1cccc(-c2ccccc2)c1 257339798 ZDFPNAGRKJLIEF-INNMJMHTSA-N 476.567 5.095 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cc(F)ccc2F)Cc2ccccc2Cl)C1 257340325 ZFNHMYAHGMHLFL-JWQCQUIFSA-N 486.946 5.002 0 40 JKAB CN(Cc1ccccc1)[C@H]1CC[C@H](N(Cc2ccccc2)Cc2ccc(C(C)(C)C)cc2)[C@H]1O 257343060 ZRIDYWDFRAJJRG-DTXPUJKBSA-N 456.674 6.010 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(-c4ccc(Br)cc4F)o3)N21 260759212 FGPNURGBBQYALD-OREJSRFESA-N 472.383 6.223 0 40 JKAB CCCCC/C=C/C/C=C/C=C/C=C\[C@@H](Sc1ccc(C(=O)O)cc1)[C@@H](O)CCCC(=O)O 299888589 PKJINWOACFYDQN-XRNNAMLLSA-N 472.647 6.657 0 40 JKAB O=S(=O)(O)CCCN1/C(=C/C=C2\C(c3ccccc3)=Nc3ccccc32)Sc2ccccc21 334157179 HACRXICLTXKWHB-GLHPQQTJSA-N 474.607 5.936 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 408546052 PVDOKRIMNJYCQX-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1NC(=O)c1ccc(Cl)cc1Cl 408559500 XLCCIAKWGAKXNI-UHFFFAOYSA-N 499.803 6.017 0 40 JKAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1C 408602108 CIWYGPPBMPIJFZ-YULRPQQCSA-N 480.674 5.564 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3Oc3ccccc3)cc2)cc1 408603122 FJFSBPIPLACXAU-UHFFFAOYSA-N 488.565 5.565 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cc(C(C)C)c(OC)cc3C)C(=O)O)n[nH]2)c1 408630779 BBJCOBWUTYJVPW-NHDPSOOVSA-N 469.563 5.147 0 40 JKAB COc1cccc(N2C[C@H](C(=O)Nc3ccc(Oc4cc(C)ccc4C(C)C)cc3)CC2=O)c1 408641992 LUIVDTKDUUJQEP-HXUWFJFHSA-N 458.558 5.911 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)c(C)cc1Br 408670399 PSQHGGASUHCAAB-UHFFFAOYSA-N 454.320 5.654 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2ccc(Cl)c(Cl)c2)c1 408696299 ZLBMHIXXQKUXCA-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccccc3Cl)nc2-c2ccc(Br)cc2)c1 408698968 QMBUNSZVPYTWNQ-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408778102 AXHKGNUDCFMURG-UHFFFAOYSA-N 457.423 5.548 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S1 408814338 OZCDQDFUPNWLIK-UHFFFAOYSA-N 480.780 6.678 0 40 JKAB O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccc(N2Cc3ccccc3C2)cc1 408972171 TWTXKNZLGXKHMY-UHFFFAOYSA-N 457.555 5.138 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1CCc1ccccc1 409007822 SGTYEVRDAKKCSG-DIBXZPPDSA-N 465.574 6.698 0 40 JKAB O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1 409058380 MVXPYZUPTTXMRR-UHFFFAOYSA-N 489.852 5.240 0 40 JKAB CCOc1cc(CNc2ccccc2CC)cc(Br)c1OCc1ccc(C)cc1 409117550 NPBFSJJQZFWMPV-UHFFFAOYSA-N 454.408 6.910 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O 409151113 ADWWRMLFZXOSND-OEAKJJBVSA-N 490.556 5.697 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(OCC)cc2)nc1-c1ccc(Cl)c(Cl)c1 409203051 VYDLDSWDIUAUCH-UHFFFAOYSA-N 491.440 7.070 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OCC)c2)C1=O 409232329 NXGMMKUFASOULQ-HZHRSRAPSA-N 482.001 6.917 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCc1ccc(Br)cc1 409354786 AFKZALSMXCJCOM-UHFFFAOYSA-N 468.420 6.393 0 40 JKAB CCCc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(C(C)(C)C)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264785 MUJFBVVZBQHUJO-NLJWQWLVSA-N 466.618 6.334 0 40 JKAB CC(=O)N1CCCCCCCCN(C2CCN(C(=O)c3cccnc3C)CC2)Cc2ccccc21 643568307 XFJFXBMITXTYKT-UHFFFAOYSA-N 476.665 5.204 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570896 WUABZCVLZZVDBU-UHFFFAOYSA-N 495.107 6.009 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCCn3ccnc3C)ccc21 643572303 AJERNZTVKAZSMM-UHFFFAOYSA-N 495.712 5.177 0 40 JKAB CCCN1CCCCCCN(C(=O)c2ccccc2C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581794 AHFYSXJABVMDCG-IAPPQJPRSA-N 476.661 6.254 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccccc2OC)[C@@H](CC(C)C)COc2ccccc2C1=O 643582958 WBUWVLKYIMJNGN-VWLOTQADSA-N 494.676 5.596 0 40 JKAB Cc1ccc(CNC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)cc1 679285 JGEIEHGYXSFGRU-UHFFFAOYSA-N 465.575 5.405 0 40 JKAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 797561 RCAJQYLLUIUUGF-UHFFFAOYSA-N 450.395 5.256 0 40 JKAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 903511 CZNHLGNMSBRISC-UHFFFAOYSA-N 470.904 5.280 0 40 JKAB COc1ccc(-n2c(CNc3ccccc3Cl)nnc2S[C@@H](C)C(=O)Nc2ccccc2)cc1 917390 NLWKSYPBBWCDMM-KRWDZBQOSA-N 494.020 5.661 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc(OC)cc2)cc1 922011 RMAIJKWHAUFOEO-HHHXNRCGSA-N 492.641 5.531 0 40 JKAB CCCc1nc2ccc(NC(=O)NCc3ccccc3)cc2c(=O)n1Cc1ccc(Cl)cc1 930636 JRYCPOBMFUFRGU-UHFFFAOYSA-N 460.965 5.372 0 40 JKAB COc1ccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1 1222668 HRYMCWCUNMOYHS-UHFFFAOYSA-N 496.654 5.287 0 40 JKAB Cc1cc(=O)n2c(C(=O)Nc3ccc(Cl)cc3C)c(C(=O)Nc3cccc(C)c3C)sc2n1 1320826 WAFQHPYDVAAWMD-UHFFFAOYSA-N 480.977 5.148 0 40 JKAB COc1ccc2c(c1)N(C(=O)CSc1nc3ccccc3o1)C(C)(C)c1ssc(=S)c1-2 1813882 UTGGSGRDTIBUEE-UHFFFAOYSA-N 486.665 6.730 0 40 JKAB O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3cccs3)cc2)cc1)c1cccs1 1862225 XNUZTGRVVLBLPJ-UHFFFAOYSA-N 470.549 5.081 0 40 JKAB COC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)sc2c1CC[C@H](C(C)(C)C)C2 1918749 SQZJTYNZINJXFL-RCLKMUNOSA-N 457.592 5.355 0 40 JKAB C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)c2C(N)=O)C1 2086225 DPNNLZONJJZWAB-AWEZNQCLSA-N 476.001 6.093 0 40 JKAB Nc1c(C(=O)c2ccc(Cl)cc2)oc2nc3c(c(-c4ccc(Cl)cc4)c12)CCc1ccccc1-3 2180955 HKDSHFOVLIBVBP-UHFFFAOYSA-N 485.370 7.380 0 40 JKAB CCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1Cl 2220776 QBOWTSSVOMDFSI-XJFCNFDWSA-N 477.372 7.200 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2cccc(Cl)c2)cc1 2339180 KUJUKVKLUHJQCD-UHFFFAOYSA-N 466.969 6.074 0 40 JKAB CC(C)CCn1c(N)c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc21 2411573 BVRYUGBZJXASEI-UHFFFAOYSA-N 463.390 5.352 0 40 JKAB CS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccccc2)n1CC(=O)c1ccc(Br)cc1 2453901 MOXYKJMQSXIKNG-UHFFFAOYSA-N 495.398 5.266 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(=O)c2ccc(F)cc2)cc1 2454387 CDDNOUFTWHBLIV-UHFFFAOYSA-N 483.952 5.622 0 40 JKAB O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)N1CCCc2ccccc21 2478155 MFEILYJUDJAKET-UHFFFAOYSA-N 465.269 5.128 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NCCc1ccc(Cl)cc1Cl 2619375 RDJQVDHHBBEAID-UHFFFAOYSA-N 498.439 5.146 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2Cc2ccccc2)cc1 2625210 GRWBFEIDUVJSDL-MOPGFXCFSA-N 451.640 5.193 0 40 JKAB O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 3227674 IYMCCEHVKGSORZ-MFKUBSTISA-N 467.952 6.991 0 40 JKAB Nc1c(-c2ccccc2)c(CSc2nc3ccccc3s2)nn1-c1nc2ccccc2s1 3242132 PORGBLSDPYXEPN-UHFFFAOYSA-N 471.636 6.633 0 40 JKAB O=C(Nc1nc(-c2ccc(I)cc2)cs1)C(c1ccccc1)c1ccccc1 3242514 CQFVVVJISHPDFK-UHFFFAOYSA-N 496.373 6.185 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(-c3ccc(C)cc3)cc2)sc2c1CC[C@H](C)C2 3247833 RVICDHFQPXHKGR-SFHVURJKSA-N 463.599 6.043 0 40 JKAB O=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)Nc1ccc(OC(F)F)cc1 3283950 RQOBTRIMRLEMNU-UHFFFAOYSA-N 465.374 5.769 0 40 JKAB CCc1cc2c(=O)c(-c3ccccc3)c(C)oc2cc1OCC(=O)Nc1ccc(N2CCCCC2)cc1 3306059 YNVPQSGRVNSTQU-UHFFFAOYSA-N 496.607 6.339 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)cc1OCC 3348624 FPIZAIMGEGBIPD-UHFFFAOYSA-N 476.573 6.594 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2c(C(C)C)cccc2C(C)C)ccc1Cl 3552374 GIYBUNAMNXDFEU-UHFFFAOYSA-N 451.032 5.870 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2OCc2ccc(Cl)cc2)N1C(C)(C)C 3766969 JQZSFIZXFYBIOX-AREMUKBSSA-N 461.993 6.441 0 40 JKAB CCCOc1cccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)c1 4122929 KFVNGISOLBFAEF-UHFFFAOYSA-N 457.578 5.616 0 40 JKAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(F)cc1 6444233 LVFRWQLHOYHAIC-UHFFFAOYSA-N 489.572 5.146 0 40 JKAB Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2C(F)(F)F)n1-c1cccc(Cl)c1 6444314 MKMZVEPAEZCCAE-UHFFFAOYSA-N 461.296 5.632 0 40 JKAB CCCc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1 6510947 CQGNVHGYGJNSGY-UHFFFAOYSA-N 479.605 6.378 0 40 JKAB CCOC(=O)c1sc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)nc1C 6599589 CPLHXWICWORNCT-UHFFFAOYSA-N 470.601 5.031 0 40 JKAB CCc1cccc2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc(-c3ccc(F)cc3)nc12 6860545 VPDCJFGYCNLPAU-UHFFFAOYSA-N 485.506 6.748 0 40 JKAB C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 8383273 UATOLYRPWRIZES-FLLYCIPJSA-N 483.567 6.165 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(C(C)(C)C)cc2)cc1 8595434 JBIFOYRZGHCSSN-RUZDIDTESA-N 485.609 6.362 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(OC)cc3)CC2=O)cc1 8606597 HFLMDIDSVWVYOB-FQEVSTJZSA-N 471.557 5.043 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCN(Cc3ccccc3)CC2)cc1 8717706 MNJQYBSYPLIVRF-AREMUKBSSA-N 458.005 6.184 0 40 JKAB Cc1cccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)c1 8753049 IIPRACYDMDAUJX-LJQANCHMSA-N 490.401 5.707 0 40 JKAB Cn1c(C[S@](=O)Cc2ccc(Cl)cc2Cl)nnc1SCc1c(F)cccc1Cl 8855283 CWACHTKOAWJDOK-NDEPHWFRSA-N 478.829 5.656 0 40 JKAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CSc3ccccc3-4)cc2)C1 8872552 WDHKTYDATHICPF-HNNXBMFYSA-N 485.656 5.089 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)c3)nc2c1 8899368 GEIOOZLQMBJEKC-UHFFFAOYSA-N 483.395 7.721 0 40 JKAB CN1CCC2(CC1)Oc1c(Cl)cc(Cl)cc1[C@H]1CC(c3ccc(Oc4ccccc4)cc3)=NN12 9191597 MOWSCCKHJQJWGO-RUZDIDTESA-N 494.422 6.751 0 40 JKAB COc1ccccc1CCNC(=O)Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3cc2oc1=O 9199245 DXKVYVNQMORBHR-UHFFFAOYSA-N 485.511 5.564 0 40 JKAB COc1cc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3ccc(Cl)cc3)c2cc1OC 9225204 NKXMDLMEOYKRQN-UHFFFAOYSA-N 491.975 5.231 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)[C@H](c1ccccc1Cl)C[C@@H](c1ccccc1)N2 9281812 CMKLQKHSFGONCO-KHCLPAMLSA-N 473.939 5.869 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1Cl 9307684 KQDMCOAFWASDSN-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9309589 LSKTXMXEBRWLGK-DHIUTWEWSA-N 459.962 5.261 0 40 JKAB COc1cc(/C=C\C(=O)Nc2c(C(=O)Nc3cccc(F)c3)oc3ccccc23)cc(OC)c1OC 9344204 GBSHBIJYVUANIJ-QXMHVHEDSA-N 490.487 5.502 0 40 JKAB Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@H]1[C@@H](S2)[C@H]2CC[C@@H]1C2 9431858 HEFWBRVSCFCCMX-BSXOAJBOSA-N 497.085 6.163 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)COc1ccc(NC(=O)c2ccccc2Cl)cc1 9509044 ZIVZVITWNGEQGJ-UHFFFAOYSA-N 466.965 5.916 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2ccc3c(c2)OCO3)nn1 9578162 ZUDYQSXUHDLBLR-UHFFFAOYSA-N 480.546 5.174 0 40 JKAB CCCOC(=O)c1cc(NC(=O)c2sc3ccccc3c2Cl)ccc1N1CCOCC1 9907819 AYQYPDNOWLQXTJ-UHFFFAOYSA-N 458.967 5.210 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(-c4ccc(OC)cc4)cc(-c4ccco4)c3c2N)cc1 9910415 ABTMKOXARFQHBB-UHFFFAOYSA-N 471.538 6.075 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2nc(-c3ccc(OCc4ccccc4)cc3)cc(C(F)(F)F)c12 9948869 IHOCHYVFYWVDJS-UHFFFAOYSA-N 493.916 7.647 0 40 JKAB Cc1c(C)c(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)c(C)c1C 10059539 GYLWZDKXSSQPJL-NDEPHWFRSA-N 496.434 6.543 0 40 JKAB CCOc1ccc(CC(=O)Nc2c(C(=O)Nc3ccc(OC(F)(F)F)cc3)oc3ccccc23)cc1 10245981 SNMZQRKUKBQATN-UHFFFAOYSA-N 498.457 6.164 0 40 JKAB C[C@@H](C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 10275878 DRHXTDJBWDJIOZ-CABCVRRESA-N 471.450 5.323 0 40 JKAB COc1ccc(OC)c(-n2c(-c3ccc(Br)cc3)cnc2Nc2nc(C)cc(C)n2)c1 10381857 SCMPIMXRBURIMV-UHFFFAOYSA-N 480.366 5.469 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)c2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1OC 11667173 RCLJVQPZKUKRFA-UHFFFAOYSA-N 489.641 5.870 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 11915931 SUOABJUDAVIDPN-UHFFFAOYSA-N 481.961 5.068 0 40 JKAB CCCOP(=O)(OCCC)c1nc(Cc2cccc3ccccc23)oc1NCc1ccccc1 12062676 RJSCRWSCFFLUDS-UHFFFAOYSA-N 478.529 6.702 0 40 JKAB CCOc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc1 12112464 IXEUGFRUGRKVKC-UHFFFAOYSA-N 493.610 5.039 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12483416 QTPBMRQXLWJIPU-MHZLTWQESA-N 489.641 5.472 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)N(C1CCCCC1)C1CCCCC1 12558752 UDWFJIBYAWHISY-LJQANCHMSA-N 465.594 5.144 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 12600287 RVLSHCJBJWAIPF-SANMLTNESA-N 476.001 5.976 0 40 JKAB Cn1ccnc1[C@@H](NC(=O)C1(c2cccc(Br)c2)CCCC1)c1ccc(Cl)cc1 12739219 KVNLAPWKCAHYAQ-FQEVSTJZSA-N 472.814 5.554 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)o1 12749214 ROQOBYJZMIOEMA-DEOSSOPVSA-N 469.994 5.288 0 40 JKAB O=C(Nc1ccc2oc3ccccc3c2c1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 12806152 PDITXNRCJDEMAW-UHFFFAOYSA-N 482.561 5.585 0 40 JKAB Cc1c(Cl)cccc1Nc1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)s1 12884920 GRZHGMRQFOIPAY-LBPRGKRZSA-N 474.011 5.100 0 40 JKAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 12939312 YLUAYRMAQLWZJU-UHFFFAOYSA-N 463.622 5.205 0 40 JKAB CCc1ccc(-c2noc(CS[C@H](C)C(=O)Nc3ccc(Br)cc3F)n2)cc1 13015257 IJBMHGXNNFAJTK-GFCCVEGCSA-N 464.360 5.461 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@H](C)Sc3nnc(-c4cccnc4)n3C3CC3)n2)cc1 13110211 YRQGPXUVHRAHJO-HNNXBMFYSA-N 476.631 5.480 0 40 JKAB O=C(COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1)Nc1ccccc1Cl 13146397 ULWMLHZZXWZWMZ-UHFFFAOYSA-N 486.376 6.827 0 40 JKAB Fc1cccc(-c2cc3nc4c(c(N5CCN(c6cccc(Cl)c6)CC5)n3n2)CCCC4)c1 13562819 DHEKKQJSFYBXPY-UHFFFAOYSA-N 461.972 5.394 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)Nc1cccc(C(F)(F)F)c1 13955532 RMWLJTFIDYZUTN-RUZDIDTESA-N 477.486 6.069 0 40 JKAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 14022303 VIKXXHMCDBRPMZ-DEOSSOPVSA-N 452.576 5.209 0 40 JKAB O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CC1 14121929 PBDIEVPEYFGKPX-FQEVSTJZSA-N 498.446 5.275 0 40 JKAB C[C@@H](OC(=O)c1ccccc1SCc1cscn1)C(=O)Nc1ccc(OC(F)(F)F)cc1 14255437 LPVRUDWWNRXGBL-CYBMUJFWSA-N 482.505 5.518 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)cc1 14269193 JDXXEUALQKOBGZ-UHFFFAOYSA-N 458.539 5.294 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cc(Cl)ccc1Cl 14274549 PIPCLLGFNYTGLG-XBXARRHUSA-N 486.207 7.087 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1 14275319 FTKXWEJQWOISPL-UHFFFAOYSA-N 488.421 6.406 0 40 JKAB COc1c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc2ccccc2c1Br 14277939 NDTDSHLGPRHPDC-UHFFFAOYSA-N 487.353 6.980 0 40 JKAB O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(-c2cccc(Cl)c2Cl)o1 14278613 DWXKXDMROZVHOM-UHFFFAOYSA-N 483.742 6.893 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1csc(-c2cccc(C)c2)n1 14633631 MOFGQNISCPKLPC-UHFFFAOYSA-N 461.509 5.167 0 40 JKAB CCOC(=O)c1c(CN(CC)CC)n(C2CCCCC2)c2cc(Br)c(O)cc12 14943897 JKIKSRFGKSSCPM-UHFFFAOYSA-N 451.405 5.633 0 40 JKAB COc1ccc([C@@H]2[C@H](C(=O)Nc3cc(F)ccc3F)CCC(=O)N2c2ccc(OC)cc2)cc1 15005130 IREIRHGBRSOLOQ-PXDATVDWSA-N 466.484 5.105 0 40 JKAB COc1cc(Br)c([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)cc1OC 15016879 SJLWXBNCOIYVLD-VGSWGCGISA-N 471.376 5.770 0 40 JKAB COc1ccc(N2C[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(CCc3ccc(F)cc3)C2=S)cc1 15276697 FVFUEFASRBRSIH-HSZRJFAPSA-N 498.023 5.535 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3nc(N[C@H](C)c4ccccc4)c4ccccc4n3)CC2)cc1 16291932 NPCZSIXVAULXBJ-OAQYLSRUSA-N 451.574 5.074 0 40 JKAB CC(C)CN1C(=O)S/C(=C\c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 16575199 RMPJQBLWUYZMFG-QRVIBDJDSA-N 496.426 6.874 0 40 JKAB C[C@H]1CN(C(=O)Nc2ccc(Cl)cc2Cl)CCN1C(=O)Nc1ccc(Cl)cc1Cl 16609578 ZIWHYEMETJUYBE-NSHDSACASA-N 476.191 6.070 0 40 JKAB CCOP(=O)(OCC)[C@@H](NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 16688023 LBSROYCPBJJDAI-QGZVFWFLSA-N 464.808 6.445 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COc2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1 16843067 KWVVBQLDNRRMRG-UHFFFAOYSA-N 456.498 5.105 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3nn(-c4ccc(C(C)C)cc4)nc3c2)cc(OCC)c1OCC 20610506 LEEXLOOLWBINCQ-UHFFFAOYSA-N 488.588 5.992 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3)CC2)cc1 21124578 FPJMBADEHBDUDY-UHFFFAOYSA-N 499.655 5.526 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 22428058 NCIXDNNHTRKBRZ-AREMUKBSSA-N 494.657 5.411 0 40 JKAB CCCCOc1cccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)c1 24193187 VKBBGJMHCVSPOI-DEOSSOPVSA-N 477.582 5.505 0 40 JKAB CC(C)c1ccc(-c2ccc(SCc3nc(-c4ccc(C(F)(F)F)cc4)no3)nn2)cc1 33022129 NHGXPIAUIBNFKV-UHFFFAOYSA-N 456.493 6.628 0 40 JKAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(Cl)c2)c1 33453920 YXPPCVZMISQNCF-UHFFFAOYSA-N 458.967 5.273 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2Cl)c(C)c1 33468308 OHXYYYMTZQTPHB-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc5ccccc45)c3)nn12 33632313 QQGHPUJQHFTFPO-UHFFFAOYSA-N 472.599 5.004 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 33665270 HOSPZAQWTFQBQX-STZQEDGTSA-N 450.608 5.425 0 40 JKAB Cc1ccc(C(=O)O)cc1N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S 35039687 QRIQLLYCDHSSEL-ODLFYWEKSA-N 455.944 6.012 0 40 JKAB O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1cccc2c(Br)cccc12 35239892 WSUCRHOPJHQIMG-UHFFFAOYSA-N 451.345 5.588 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c(Cl)c1 35271050 WGZXKYMWPNFAPV-UHFFFAOYSA-N 458.370 5.681 0 40 JKAB CCOc1ccc(NC(=O)Nc2ccc(CC3=NCCc4cc(OC)c(OC)cc43)cc2)cc1 35623013 RRQYQGCZHGTHOJ-UHFFFAOYSA-N 459.546 5.334 0 40 JKAB Cc1nc2ccccc2n1CC1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1 38535639 QMYJALBMPSMPRE-UHFFFAOYSA-N 464.919 5.368 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 57487774 JYDJCJJJGUEPCF-UHFFFAOYSA-N 455.992 5.394 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1cc(Cl)ccc1F 67292590 ODJZVDQJNGFMMR-UZGAPFOWSA-N 479.733 5.129 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c1 67689763 XYHFRQVUSMJTAQ-UHFFFAOYSA-N 471.604 5.098 0 40 JKAB CC(C)(C)OC(=O)NC1(c2ccc3cc(OCc4ccccc4)ccc3c2)COC(C)(C)OC1 77028813 FYMQDFOUHONGQB-UHFFFAOYSA-N 463.574 5.922 0 40 JKAB O=C(Cc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)c1cccc(Br)c1 82086844 LBPVDFOYIIPTSB-UHFFFAOYSA-N 467.750 5.286 0 40 JKAB O=C(CSc1nc2ccccc2c2nc(-c3cccs3)nn12)Nc1ccc(Cl)cc1 89872979 FTEMAYLVOMTRJD-UHFFFAOYSA-N 451.964 5.390 0 40 JKAB COc1ccc(NC(=O)Nc2ccc(CC3=NCCc4cc(OC)c(OC)cc43)cc2)cc1Cl 95929421 WTVLQPBYMRVXTH-UHFFFAOYSA-N 479.964 5.598 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(O)=C2[C@@H]1c1ccco1 100429622 AJRWJLMJPJKPNL-PPHZAIPVSA-N 450.494 6.737 0 40 JKAB O=C(COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3CC[C@H](C3)[C@H]12)Nc1ccc(Cl)cc1 100972428 BWWBGYHILIMMNK-YMDMCRGWSA-N 499.057 5.760 0 40 JKAB CC(C)N(C(=O)CSc1nnc(COc2ccccc2F)n1[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)C(C)C 102232598 ILBGOBJQQBINAV-TUFLPTIASA-N 488.673 5.731 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C\Nc3cc(Cl)cc(Cl)c3)c3ccccc3C2=O)cc1 102995543 PCEZHGJKAIVDGT-HMAPJEAMSA-N 453.325 6.032 0 40 JKAB ClC(Cl)(Cl)COP(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl 135845652 YFIQIFMGKBEYKM-UHFFFAOYSA-N 476.162 6.374 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2cccc(Cl)c2)cc1 150262384 JWELWNYXRMRCPM-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)cc(Br)c1OCC 214637122 XGTGCYOKMTVJBI-XDHOZWIPSA-N 476.392 5.791 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222716130 ADMRVBPDUXVDPF-QGZVFWFLSA-N 465.034 5.353 0 40 JKAB O=C(NCc1ccc2ccccc2c1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 222784662 OFHPWTYLDZLRPW-FQEVSTJZSA-N 491.440 5.005 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)ccc1Br 222810658 XGWNEUPDJRCBDW-INIZCTEOSA-N 495.845 5.122 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3cccc4ccccc34)c2)cc1 222870861 HDZASKGMEFREOA-UHFFFAOYSA-N 464.974 5.532 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 222929376 VJBVWWSIYWLWAN-QGZVFWFLSA-N 465.421 5.484 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1 223181610 WTYPMZMKRSQXQB-MHZLTWQESA-N 474.670 5.562 0 40 JKAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223267849 CXDUXAACZXNFGM-AREMUKBSSA-N 479.020 5.405 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 223270379 DWJHZKKMRVDUNS-UHFFFAOYSA-N 484.990 5.220 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1C(C)C 223308441 RSQJCFSNZZNFSK-OAQYLSRUSA-N 486.678 5.491 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 223402826 CMXOGAFNGJOHIS-DNQXCXABSA-N 489.984 5.866 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 223517568 WBWATMIKRDDXML-LJQANCHMSA-N 451.032 5.176 0 40 JKAB CC(C)c1ccc(-c2noc(CN(C)S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)n2)cc1 223631564 JCNPBHLGVZNMMX-UHFFFAOYSA-N 454.379 5.129 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 223776751 HSYSARXHSKYUND-DNQXCXABSA-N 496.419 6.834 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 223796452 RYHIQUNJDBVFNB-JOCHJYFZSA-N 481.489 5.950 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@H](C)C(=O)NC2CCCC2)cc1 223813949 AERARJWZCHCXTG-OAQYLSRUSA-N 450.623 5.147 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 224271337 VYPHVATVEUYYQH-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 224316507 NOIXXMQVVACKBK-HNNXBMFYSA-N 487.880 5.928 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 224388759 QOHYLVFIUCUDST-VWLOTQADSA-N 497.466 6.091 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1CSc1ccc(C)cc1 224662290 VMQAHVQSYSAYHZ-UHFFFAOYSA-N 456.405 6.701 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224761411 DPYCFWPWGWDWLQ-GOSISDBHSA-N 493.500 6.342 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 224765345 GKLSFZPNSHOGJZ-MHZLTWQESA-N 472.629 5.354 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(SC)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224825412 XJCBTGSNVVMTJT-UHFFFAOYSA-N 484.643 5.189 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224845741 ITQNSBAPAQVKRY-HHHXNRCGSA-N 472.629 5.155 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 224875528 WSJLHYHKMSZHDH-INIZCTEOSA-N 481.851 6.056 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC1CCCCC1 224930651 NKMATYPFOVIWGR-SFHVURJKSA-N 461.433 5.711 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224930839 HPLSIOZETWBDOC-IBGZPJMESA-N 475.460 6.019 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1Cl 224969575 DPACUEJRDLYNHC-RPWUZVMVSA-N 496.419 6.834 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)o2)ccc1NC(=O)C(C)(C)C 225091195 HKQDAFJNLBWSEI-YADHBBJMSA-N 464.591 5.153 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1C 225127976 RPUSFZMVDLLGPM-VWLOTQADSA-N 450.623 5.247 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 225143854 LHZHANMDCZVSEI-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225152943 ICFOOJRPKOZDQG-XMMPIXPASA-N 491.072 5.969 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 225173784 OXMHGXHRMHXEID-DLBZAZTESA-N 467.462 5.559 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)ccc1C 225363675 NKBGYAZJSPXYRQ-NDEPHWFRSA-N 486.656 5.547 0 40 JKAB Fc1cc(Br)ccc1NC(=S)NCCSCc1c(Cl)cccc1Cl 225365228 GNUYZLYRNARPAZ-UHFFFAOYSA-N 468.244 6.115 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 225536889 AZCMWKVPPFSMBL-OAHLLOKOSA-N 471.425 5.308 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225551167 LLXBIEOVBSPQIA-IBGZPJMESA-N 492.019 5.176 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 225664593 HZICOETWHMXNAP-WZONZLPQSA-N 479.061 6.074 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Cl 225749858 IUNWYXBVHQBOKD-IIBYNOLFSA-N 481.420 5.103 0 40 JKAB O=c1sc2cc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)ccc2n1Cc1ccc(Cl)cc1 225790394 TXUKMESKAZBOQM-UHFFFAOYSA-N 489.062 5.012 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 225806150 WXRAGZHYXRCDDH-UHFFFAOYSA-N 492.685 5.755 0 40 JKAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1 225919945 PUHPJAKNAFIORP-UHFFFAOYSA-N 461.978 5.397 0 40 JKAB CCOC(=O)C(C)(C)[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H](OCc4ccccc4)CC[C@H]32)C1 253617366 VNGJFXUXGJXUPC-ZCXWXQGVSA-N 496.732 6.935 0 40 JKAB CCCc1ccc(OCC(=O)O)c(-c2cc(-c3cccc(OC)c3OC)n(CC(C)C)n2)c1 257228023 FRZXDVUYVSKWSR-UHFFFAOYSA-N 452.551 5.306 0 40 JKAB Cc1nc2ccccc2n1CCCC(=O)N1CCCC[C@H]1c1nc(N)ncc1-c1ccc(Cl)cc1 257316624 VGJDLOACSLRKBH-DEOSSOPVSA-N 489.023 5.571 0 40 JKAB CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H]5CO[C@@H](C(C)(C)O)[C@@H](O)C5)CC[C@]4(C)C3=CC[C@H]12 257533222 RNETYSXHFSDFMM-MVOYPJLMSA-N 472.710 5.698 0 40 JKAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccccc2F)cc1 260917452 DJNIZPSVKVFVFN-OAQYLSRUSA-N 468.594 5.132 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccc(C)cc1 408554554 BYQNNIOOQUXPMO-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB O=C1CS[C@@H](c2ccc(OCc3ccc(Br)cc3)cc2)N1c1ccc(Cl)cc1 408558279 SRPYMSSXCPEJCQ-QFIPXVFZSA-N 474.807 6.460 0 40 JKAB CCc1ccccc1NC(=O)C(=O)Nn1c(C(=O)Nc2cccc(C)c2C)cc2cc(Cl)ccc21 408582230 VZSNZBJIOOIBEQ-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OCc1ccc(F)cc1 408613469 UMVHWCXKENAARC-UHFFFAOYSA-N 478.789 7.140 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1Cl 408636356 OVKGQJPDXQIEAH-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408702270 ANQWLBXBJRQNHB-QHCPKHFHSA-N 491.827 6.673 0 40 JKAB CS(=O)(=O)N(CCCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(Cl)ccc1Cl 408705485 GWYJHHBTTZZSEK-UHFFFAOYSA-N 483.461 5.021 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 408727628 FUHDTHZDHFSJMI-YFVZOPNBSA-N 461.561 5.899 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)cc(Br)c1O 408801354 ADAXFDUWCGPDOH-UHFFFAOYSA-N 468.780 5.278 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C(=O)N1c1ccccc1 408903540 ZJEHVDQOIXAOCG-PCLIKHOPSA-N 471.965 7.313 0 40 JKAB CC(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409051421 CIQROTBSYBDHFW-GPNVRLGVSA-O 481.403 5.133 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1Cl 409084394 XCYWCWQPDMAGSB-STZFKDTASA-N 454.954 5.543 0 40 JKAB O=C(CN1C(=O)N/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O)Nc1ccc(Cl)cc1 409103290 GJMRQDAKPAXSIG-BKUYFWCQSA-N 498.391 5.676 0 40 JKAB CCOc1cc(CNc2ccccc2CC)cc(Br)c1OCc1ccccc1Cl 409117637 OISAKVXOPCQCFC-UHFFFAOYSA-N 474.826 7.255 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409179206 KWEWRFHRVYLIOO-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 409210645 LUGFCTXSYOPMLJ-DTQASYIRSA-N 454.331 5.631 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)C2)cc1 409230762 GFOKQJQUSJKURH-IBGZPJMESA-N 485.005 5.480 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC 409235149 BEVQJSIKTFJEES-MQMKENTISA-N 474.966 5.201 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C 409350852 UPUIXCCGANKDMZ-UHFFFAOYSA-N 491.798 5.683 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 409410017 SPBQSQUMYUYBCH-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB COc1ccccc1-c1cc(-c2cc(C(C)(C)C)ccc2OCC(=O)O)nn1Cc1ccccc1 585264597 JSVQMFAGBXVWLK-UHFFFAOYSA-N 470.569 6.035 0 40 JKAB O=C(CN1CCC[C@@](O)(COc2cccc(Cl)c2)CC1)N1c2ccccc2Sc2ccccc21 585288140 XKKNYGDRZKIQCZ-MHZLTWQESA-N 495.044 5.765 0 40 JKAB O=C(c1cccn(Cc2ccccc2)c1=O)N(CCc1ccccc1)c1nc(-c2ccccc2)cs1 620327010 VSVCJUJGRIJRTH-UHFFFAOYSA-N 491.616 5.910 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCOc3ccccc3C(=O)NCCCc3ccccc3C2)cc1 643562174 LNHIZIUVLZKMTI-UHFFFAOYSA-N 470.613 5.382 0 40 JKAB CC(C)CC(=O)N1CCCN(c2ncccn2)CCN(Cc2ccc(C(C)C)cc2)Cc2ccccc21 643563346 RRGKLMJTYYLNIW-UHFFFAOYSA-N 499.703 5.892 0 40 JKAB CCN1CCCCCCCN(C(=O)Cc2cccc(C)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583379 RQSOEEGGKOMTKA-PXJZQJOASA-N 490.688 6.183 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@H](C(C)(C)C)C2 643994 QYRCYVLEWZNUTD-HNNXBMFYSA-N 480.586 5.783 0 40 JKAB aggregator COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 664327 MULLUBQVDQSHEP-UHFFFAOYSA-N 458.587 5.214 0 40 JKAB CCc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2sccc2C)cc1 800094 NSGAADYNUUXRFK-IBGZPJMESA-N 452.542 5.704 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1ccc(Br)cc1 825368 YEJQQBPJHJVILR-ATNYCFDYSA-N 490.195 5.227 0 40 JKAB CC1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Cl)cc4)nc3c2Cl)CC1 848596 YEZMIWPRWYCVML-UHFFFAOYSA-N 457.283 5.594 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 862946 OGTCJKCPYYASOJ-UHFFFAOYSA-N 479.565 5.852 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccc(C)cc3)cc2c1 875176 FDYFQDZTMYEMCF-UHFFFAOYSA-N 485.609 5.527 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccccc2OC)cc1 882793 MQONRETZTXVHAU-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)c4ccc(C)c(C)c4)o3)cc2)cc1 897203 HFWQFFAYRSTZQE-UHFFFAOYSA-N 493.610 5.438 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)n1Cc1ccco1 915781 QVMCMIUUGABBDW-UHFFFAOYSA-N 468.966 5.288 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2CC)cc1 917412 FCHZPCULNPLVAB-UHFFFAOYSA-N 479.528 5.058 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccc(F)cc3)n2)cc1 920472 QIROMFNDTBUEDA-UHFFFAOYSA-N 465.472 5.109 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 922088 ZLEWEQWHYUUQQG-HHHXNRCGSA-N 494.632 5.657 0 40 JKAB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Br)cc2)n2nc(-c3ccccc3)nc2N1 949728 NURIFORTYIEEAM-NRFANRHFSA-N 487.361 5.030 0 40 JKAB O=C(CCSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)Nc1ccc(F)cc1 1105087 ABMNABGRXOJZRQ-UHFFFAOYSA-N 491.569 5.967 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327337 QEENTCMAITUHFH-UHFFFAOYSA-N 453.951 5.486 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccccc1 1331982 YZSNGTNGRTWRLR-VWLOTQADSA-N 470.504 5.041 0 40 JKAB Cc1ccc(CN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1 1333535 POHAKKUOPAMXST-XMMPIXPASA-N 450.604 5.791 0 40 JKAB Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2cc1C 1371192 FFEYECPYYVMMAL-UHFFFAOYSA-N 463.940 6.172 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCc4cc(=O)[nH]c5ccccc45)n12)CCCC3 1376477 GUZWFEVYIQIHQM-UHFFFAOYSA-N 461.616 5.475 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1ccccc1 1382645 RYRGXSNYQNXURS-AREMUKBSSA-N 474.532 5.044 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc5ccccc5cc4OC)c3)nc2c1 1858814 VNRDWZXARZKDES-KRWDZBQOSA-N 484.983 8.076 0 40 JKAB Cc1cccc(Oc2coc3cc(OC(=O)c4ccc(Br)cc4)ccc3c2=O)c1 1904809 QFNPBGSGMFIFFZ-UHFFFAOYSA-N 451.272 5.875 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1ccc2c(c1)OCO2 2060761 XWYAMPYWFNHELP-UHFFFAOYSA-N 496.744 7.029 0 40 JKAB COC(=O)c1ccc(N2COc3c(cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C)C2)cc1 2119780 VHXUCELCRFJTKP-UHFFFAOYSA-N 455.510 5.144 0 40 JKAB biogenic COc1ccc([C@@H]2N(c3ccc(C)cc3)N=C(C(C)=O)N2c2ccc(N3CCCC3)cc2)cc1OC 2177881 MJDXFVIEEPHBQV-LJAQVGFWSA-N 484.600 5.540 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(F)cc2)n2nc(SC)nc2N3)cc1 2245052 CIYUSMYCHUKVAY-RPWUZVMVSA-N 472.545 5.708 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2ccc(Cl)cc2Br)cc1 2341551 KCLFQHALHUGPNU-UHFFFAOYSA-N 499.792 5.957 0 40 JKAB C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(I)cc1 2345459 RQEXEOZBAZISOF-KKSFZXQISA-N 468.338 5.883 0 40 JKAB CCCCCOC(=O)c1c(N)n(-c2ccc(C(=O)OCCCC)cc2)c2nc3ccccc3nc12 2426601 QPROFZUVYSTQCR-UHFFFAOYSA-N 474.561 5.460 0 40 JKAB Nc1nc(-c2ccc(OCc3ccccc3)cc2O)c(-c2ccc(Cl)cc2)c(C(F)(F)F)n1 2442220 DXEYJJZWDPLXTP-UHFFFAOYSA-N 471.866 6.350 0 40 JKAB biogenic Cc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2Cc2ccco2)c1 2446371 JQRYERBMFYONGX-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB O=S(=O)(Cc1c(Cl)cccc1Cl)c1ccc(Cn2cnc(Cl)c2Cl)cc1 2557728 UURFLORQKBNDIP-UHFFFAOYSA-N 450.174 5.519 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N[C@@](C)(c2ccc(Cl)cc2)C=C3c2ccc(Cl)cc2)cc1 2616086 IDFQOYWNJKNGFO-HHHXNRCGSA-N 460.408 7.569 0 40 JKAB CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)cc1 2647138 ZKPIJGOSVVFSEV-UHFFFAOYSA-N 495.417 6.298 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2Cc2ccc(F)cc2)cc1 2647749 WOIOKCZVDLJFFC-SANMLTNESA-N 459.546 5.461 0 40 JKAB COC(=O)c1ccc(CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cccc(C(F)(F)F)c2)o1 2720953 PVNVPBVCXUFIPX-UHFFFAOYSA-N 499.470 5.558 0 40 JKAB CC(C)c1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(C(C)C)cc4)cc3)cc2)cc1 2747461 SILLAKRDNZKZCK-UHFFFAOYSA-N 490.647 8.029 0 40 JKAB Cc1ccc(-c2nc(NC(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)sc2C)cc1 2760548 GGLFLXMURVPSDM-UHFFFAOYSA-N 473.381 7.158 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)CCC5)cc3N2)cc1OC 3012053 CPQCLIJFAYCFKZ-GCJKJVERSA-N 486.494 5.302 0 40 JKAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1NC(=O)/C=C/c1ccc2c(c1)OCO2 3230965 QQLVWVQPRYPQFS-LQIBPGRFSA-N 490.899 5.101 0 40 JKAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccc(OC(F)F)cc1 3292518 YBNDXGJTONNPFN-UHFFFAOYSA-N 470.497 5.463 0 40 JKAB Clc1ccccc1-c1nnc(SCc2csc(-c3ccccc3)n2)n1C1CCCC1 3304401 BXNCVUQBBGQKOO-UHFFFAOYSA-N 453.036 7.129 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccccc1Cc1ccccc1 3450188 XTLBHEWRNYIUON-UHFFFAOYSA-N 450.564 5.742 0 40 JKAB Cc1ccccc1NC(=O)[C@@H](NC(=O)CSc1nc2ccccc2s1)c1ccc(Cl)cc1 3765303 YGNAJLXQUVFLQI-QFIPXVFZSA-N 482.030 5.846 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Br)cc2)n(-c2nc(-c3ccccc3)cs2)n1 3765374 BCRUFSBUNZDLTD-UHFFFAOYSA-N 450.283 6.444 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)Cc2ccccc2-3)cc1Br 4089100 JRSXEHKXLTVNPF-UHFFFAOYSA-N 453.361 5.156 0 40 JKAB COc1cccc(CNc2nc(Cl)c(-c3ccc(OC)c(OC)c3)n(-c3ccccc3)c2=O)c1 4168783 KEWJCBHFKNBFCA-UHFFFAOYSA-N 477.948 5.191 0 40 JKAB CN(C)S(=O)(=O)c1ccc(NC(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 4994606 AXYLNMFWCXUXKW-UHFFFAOYSA-N 486.593 5.478 0 40 JKAB Cc1ccc(OC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2-c2ccccc2)cc1 6245544 XWOHNEAYMXWPDT-UHFFFAOYSA-N 464.978 5.539 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)sc2c1CCC2 6599670 XZCZQWPQBARCBQ-UHFFFAOYSA-N 495.651 5.816 0 40 JKAB C[C@H]1CCCCN1c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1ccccc1 8596265 OQVWDUSQTHRWSY-FQEVSTJZSA-N 490.600 5.401 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3cccc(Cl)c3n2)cc1 8722015 FWVVNEVEDGUOFH-UHFFFAOYSA-N 494.772 6.666 0 40 JKAB CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2cc(Br)cc(Br)c2)CC1 8781087 VUVIZQGLCGKRFA-UHFFFAOYSA-N 489.248 6.078 0 40 JKAB O=C(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)N1CCN(c2ccccc2F)CC1 8782272 APMUQZNRWYHXAJ-NTEUORMPSA-N 495.392 5.529 0 40 JKAB COc1c(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)cc2ccccc2c1Br 8833212 HSFBHBNTMGLFQB-UHFFFAOYSA-N 498.427 5.861 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CSc2nc(C)nc3sc(C)c(C)c23)cs1 8860774 YZCNUNPQBNZCDC-UHFFFAOYSA-N 470.645 6.059 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)NCc4ccc(C)cc4)nn3)s2)cc1 8875818 AXHTVMKTJLLJMY-UHFFFAOYSA-N 476.627 5.301 0 40 JKAB CCOc1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccccc4OC)nc3C)nn2)cc1 8875862 FOYLJLKKSDHPMG-UHFFFAOYSA-N 492.626 5.714 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)c2C(N)=O)C1 8896627 RDYBJSOIPNBJRI-LJQANCHMSA-N 491.682 5.792 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(I)cn1 8899741 ZIHWUSNSUHGIDM-ZZXKWVIFSA-N 485.108 5.905 0 40 JKAB Cc1ccccc1NC(=O)CSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3 9019648 AXZDDWZXKOSAHI-UHFFFAOYSA-N 450.589 5.130 0 40 JKAB Fc1ccccc1-c1nnc(SCc2nnc(-c3ccc(Br)cc3)o2)n1C1CC1 9056872 LKJCWLVHUHAYRE-UHFFFAOYSA-N 472.343 5.524 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)n3CC(C)C)[C@H](c3ccco3)C2)cc1 9113958 UFFXAEKWGMTREI-QFIPXVFZSA-N 466.607 5.228 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc4c(c3)OCO4)cc2)C(=O)N1Cc1ccc(F)cc1Cl 9233272 AMIRICFYLAZRDT-AUEPDCJTSA-N 497.931 6.023 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1 9236279 QDEGYAYOLVUKQJ-BJKOFHAPSA-N 485.613 5.358 0 40 JKAB CCCc1nnc2n1N[C@H](c1ccc(OCC)cc1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9239461 LAOKWPPLNHMFHT-UXHICEINSA-N 491.539 5.046 0 40 JKAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)ccc21 9245814 JNTMJYKQNWOZOG-UHFFFAOYSA-N 490.606 5.306 0 40 JKAB Cc1ccc2nc(-c3cc(Br)ccc3F)c(Nc3ccc4c(c3)OCCO4)n2c1 9289124 MXPNTKVHYUZIBV-UHFFFAOYSA-N 454.299 5.726 0 40 JKAB c1ccc(COc2ccc([C@@H]3Oc4ccccc4[C@@H]4CC(c5ccc6ccccc6c5)=NN43)cc2)cc1 9310970 GUAOHKRJCJJYJG-WEZIJMHWSA-N 482.583 7.661 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 9377605 VNRYKRLSLAEKTB-UHFFFAOYSA-N 480.630 6.019 0 40 JKAB CC(C)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)cc1 9453342 LAXIEEVMFTWZMP-HSZRJFAPSA-N 452.535 6.276 0 40 JKAB Cc1cc(OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 9488257 COPNOHAOGSEVKE-UHFFFAOYSA-N 491.584 5.553 0 40 JKAB Brc1cc2c(cc1CSc1nnc(-c3ccncc3)n1Cc1ccccc1)OCO2 9578717 ACBPMKGPGMYNFA-UHFFFAOYSA-N 481.375 5.172 0 40 JKAB CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)=NC2=O)cc1 9597266 ARBOYSYJLDCKLR-LOSJGSFVSA-N 498.608 5.263 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c1 9663589 LDRGNGNKCUGMIN-UHFFFAOYSA-N 497.624 5.495 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc(F)cc1F 9665966 JKZLTEOBKOQYFH-UHFFFAOYSA-N 460.893 5.249 0 40 JKAB CN1C(=O)[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H]2c3ccccc3O[C@]13CCCC[C@H]23 9722502 ZCDLMRWPLDMLNU-DFKYUQDGSA-N 480.608 5.366 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CSc2nc(C3CC3)n(-c3ccccc3)n2)cs1 9723186 NFFZUKXBCSLGOS-UHFFFAOYSA-N 477.615 5.587 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1 9737871 ABIBBJRNVRXUJM-UHFFFAOYSA-N 457.534 5.108 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccn2)n2nc(SCc3ccccc3)nc2N1 9781164 OLIFWMPPVWYOSM-QHCPKHFHSA-N 468.586 5.201 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Br)cc2)nc2c(-c3ccc(Cl)cc3)cnn12 9934863 ASBRQBANLWYQLU-UHFFFAOYSA-N 452.661 6.498 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)cc1C 9969231 XSTQGOWDYAXKQU-UHFFFAOYSA-N 477.615 5.656 0 40 JKAB O=C(NC1CCCCCCCCCCC1)c1cc2cccnc2n(Cc2ccc(Cl)cc2)c1=O 10188181 VCOMGUPMPPFKOR-UHFFFAOYSA-N 480.052 6.501 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1CCN(C(C)C)C(C)C 10216520 WPKWOWQZHCZGFG-UHFFFAOYSA-N 467.635 5.019 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 10360060 CGNXONQRQGPULW-UHFFFAOYSA-N 474.607 6.032 0 40 JKAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(C)cc2Br)cc1 11115777 YVORBCGXMSSXJB-RTWAWAEBSA-N 472.408 5.274 0 40 JKAB O=C(c1cccc(Cl)c1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 11914951 NXRZDBKAOPIZOK-IBGZPJMESA-N 464.370 5.083 0 40 JKAB CCc1ccc(NC(=O)c2sc3nc(-c4ccc(OC)cc4)cc(-c4ccco4)c3c2N)cc1 12249959 ULMIVMAFHFPVLF-UHFFFAOYSA-N 469.566 6.629 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)c4ccccc4)cc3)n2C)cc1Cl 12496478 NIKYOOZFZFMZQH-UHFFFAOYSA-N 492.004 5.427 0 40 JKAB Cc1nc(-c2cccc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)c2)cs1 12552251 LBTWQURLPFRMAD-UHFFFAOYSA-N 455.586 5.233 0 40 JKAB COc1ccc(C2c3c(c4ccccc4oc3=O)Oc3c2c(=O)oc2ccccc32)cc1OC 12559905 BBLKHNQYAYPBQS-UHFFFAOYSA-N 454.434 5.203 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 12567913 BYWVJNLCAIYXKW-UHFFFAOYSA-N 488.385 5.822 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 12587624 UXMXXYVAAVNPAM-QTEQDKRBSA-N 467.631 6.227 0 40 JKAB CCOC(=O)C1CCN(C(=O)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1 12621965 DHUBKJIQITUHAM-UHFFFAOYSA-N 473.638 5.513 0 40 JKAB COc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)ccc1OCc1ccccc1 12633302 GIYROCWHJNIBQK-NDEPHWFRSA-N 450.538 6.041 0 40 JKAB O=C(CSc1nnc(COc2ccc(F)cc2)o1)N(c1ccccc1)c1ccc2ccccc2c1 12705762 QZKIBGROBSWBCR-UHFFFAOYSA-N 485.540 6.398 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 12750206 FSEJFAIMVYDZFQ-CYBMUJFWSA-N 466.567 5.057 0 40 JKAB Cc1c(C(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)oc2ccccc12 12756052 SQLSEBRBFOAIRB-UHFFFAOYSA-N 453.951 5.875 0 40 JKAB CCC(CC)C(=O)N1N=C(c2cccc(OC)c2)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1 12779279 DLILXGFGVBQVKM-SANMLTNESA-N 498.652 6.723 0 40 JKAB CCOc1ccc(NC(=O)[C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)cc1 12798482 GWZNSDZOFICXOG-HNNXBMFYSA-N 483.977 5.209 0 40 JKAB O=C(/C=C/c1c(F)cccc1Cl)OCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 12908165 PYLLFGKNRUJWOJ-GFOMBABLSA-N 458.898 5.068 0 40 JKAB CN(CCC(=O)Nc1c(Cl)cccc1Cl)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12973467 CQNXRHNAXZLMLO-UHFFFAOYSA-N 482.717 5.565 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)Cc1cccc2ccccc12)c1ccccc1 13063061 NNDJYLRXPHUIIM-FQEVSTJZSA-N 466.537 5.055 0 40 JKAB COC(=O)[C@H](C)Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1 13116904 DZYOKXVBELMNNB-INIZCTEOSA-N 465.962 6.034 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2Cc2ccco2)c1 13128972 GEWRLOCLXBNXJL-UHFFFAOYSA-N 465.578 6.537 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13498451 NVKYPEKDSFNBNL-HHHXNRCGSA-N 496.615 5.118 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccoc1)C(=O)c1ccc(-c2ccccc2)[nH]1 13534148 GOHXKZKSPHQXKG-MHZLTWQESA-N 485.559 5.856 0 40 JKAB Cc1oc2cc(OCCN3C[C@H](C)O[C@H](C)C3)ccc2c(=O)c1-c1ccc(Br)cc1 13627216 VJFFDXZIRBTMIZ-IYBDPMFKSA-N 472.379 5.019 0 40 JKAB biogenic C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(C(C)(C)C)cc1 13667548 XAYKGDBKTQUDAM-LJQANCHMSA-N 468.594 5.196 0 40 JKAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1C 13682163 UCBGMTMKYHFMOG-UHFFFAOYSA-N 473.392 5.048 0 40 JKAB O=C1C[C@H](c2ccccc2OCc2ccccc2Cl)c2c(O)nc3nc4ccccc4n3c2N1 13692596 RCYICQLRKUPSLS-QGZVFWFLSA-N 470.916 5.295 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3)nc2c1 14272257 FYZLACXEPSGPPK-QGZVFWFLSA-N 462.977 7.458 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)OCc2csc(-c3ccccc3)n2)c1 14358326 FNMPOOBXSSWQTL-UHFFFAOYSA-N 470.616 5.120 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 14412761 JSHJTTKKGJFIHG-UHFFFAOYSA-N 477.413 5.698 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)c(C)c1 14413747 KCSJAFAAXJFILS-UHFFFAOYSA-N 489.852 5.611 0 40 JKAB Cc1ccc(N(C(=O)CCc2ncc(-c3ccc(F)cc3F)o2)c2nc3ccccc3s2)cc1F 14780580 LWGDVKNGMKUWTA-UHFFFAOYSA-N 493.510 6.975 0 40 JKAB CC(C)(C)c1ccc(COc2nc3ccccc3nc2/C=C/c2ccc(Cl)cc2Cl)cc1 14943942 VCKQERGTAXGKFF-RVDMUPIBSA-N 463.408 7.984 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)NCc2ccccc2)C1 15276986 SLYXBTYHJMOBGO-KRWDZBQOSA-N 452.645 6.143 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1 16788823 HAGGPLIGDPJDKS-IBGZPJMESA-N 491.060 7.140 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccc(Cl)c2Cl)N2CCN(C)CC2)c1C 19312328 OYLSDSILHLYQTP-OAQYLSRUSA-N 478.445 5.854 0 40 JKAB CSc1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 19856362 XJWJVZARIIQDMS-UHFFFAOYSA-N 461.008 5.204 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3ccccc3Cl)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448522 FHYFYRNDSRBXFJ-CQSZACIVSA-N 461.370 5.386 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 20457007 IUZXSBJVZQBSGP-HHHXNRCGSA-N 488.609 6.054 0 40 JKAB COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 20481978 ITVXTXZFUIBKKA-KRWDZBQOSA-N 472.994 5.257 0 40 JKAB O=C(NCCC(c1ccccc1)c1ccccc1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 20509351 FOTWHDLGVJHSPC-UHFFFAOYSA-N 486.571 6.583 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2Cl)CC1 20528571 UCEZCQSXAGVHDN-UHFFFAOYSA-N 476.020 5.954 0 40 JKAB O=C(O)c1cccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Sc2ccccc2)c1 21659880 JSGUEGYSDZBXGS-UHFFFAOYSA-N 491.569 6.010 0 40 JKAB C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1ccccc1-c1ccccc1 21865958 AWOKYEYRXWIQRY-GOSISDBHSA-N 497.517 5.554 0 40 JKAB Cc1c(C(CC(C)C)c2c(C)n(C)n(-c3ccccc3)c2=S)c(=S)n(-c2ccccc2)n1C 22002045 YUVHKFWOLHYIHN-UHFFFAOYSA-N 476.715 7.199 0 40 JKAB Oc1c([C@@H](c2cccs2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ncnn12 22031036 DEDJATAZLLMICP-HSZRJFAPSA-N 487.654 5.055 0 40 JKAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22429918 BLZANOBUQHPZIG-INIZCTEOSA-N 493.412 5.075 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 22520695 RESXCLOFSJDDNS-VWLOTQADSA-N 490.600 5.089 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 22567533 PNBWTZFOEZGALI-OVCLIPMQSA-N 459.977 5.263 0 40 JKAB CCNC(=O)N(c1ccc(C)cc1)[C@@H]1C[C@@H](C)N(C(=O)c2ccc(OC)cc2)c2ccc(C)cc21 22707757 UQLQMWSVLUHVOD-JIPXPUAJSA-N 471.601 6.028 0 40 JKAB O=C(/C=C\c1ccccc1)OCC(COC(=O)/C=C\c1ccccc1)OC(=O)/C=C\c1ccccc1 31647894 CUBAPNUXSCULGU-JFJOQQEJSA-N 482.532 5.125 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(-c3ccccc3)cn(C)c2c1=O 33114518 CIRBKWVLERTZIV-UHFFFAOYSA-N 495.048 5.832 0 40 JKAB Cc1ccccc1NC(=O)Nc1ccc2nc(SCC(=O)NCc3ccco3)sc2c1 33320703 IIDYIGVRKJQPSK-UHFFFAOYSA-N 452.561 5.250 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)c1 33713833 LOBTUADJRUVEOH-UHFFFAOYSA-N 478.540 5.576 0 40 JKAB COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)/C=C\c1ccc2c(c1)OCO2 36637176 CFKZKNGBAWSGIL-QBFSEMIESA-N 456.454 5.074 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1 44086127 PVZFVBFLYZJQHY-UHFFFAOYSA-N 478.415 6.341 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 44848089 FMCOPGPMBZCLEV-UHFFFAOYSA-N 468.644 5.634 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(Cl)c(Cl)c3)c2)cc1 44946827 JHDWWBVXOKPMTK-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CCCCOc1ccc2oc(C)c(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)c2c1 46086102 GJRZSESMPNMECB-UHFFFAOYSA-N 499.538 7.597 0 40 JKAB CC(=O)Nc1cccc(CN2C(=O)[C@@H](Oc3ccccc3F)[C@@H]2c2cccc(Br)c2)c1 48288557 VSOCXDFSNFPLNY-GOTSBHOMSA-N 483.337 5.078 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 57641199 HVMXKJKYFJTDJF-SANMLTNESA-N 486.620 5.100 0 40 JKAB COc1cccc(-n2c(S[C@@H](C)c3nc(C4CC4)no3)nc3sc4c(c3c2=O)CCC4)c1 58157159 WDCKCILOMDQHND-LBPRGKRZSA-N 466.588 5.058 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4c(C)cccc4C)sc3c2)cc1 59472563 PWYRIMHUIBAAMQ-UHFFFAOYSA-N 461.612 6.205 0 40 JKAB CS(=O)(=O)c1cccc2c1CCCN2Cn1nc(-c2cccs2)n(Cc2ccccc2)c1=S 62591943 FYXSLTUHMJKQLZ-UHFFFAOYSA-N 496.683 5.005 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)c1 64985491 ROEZXTHFPSRTFG-RUZDIDTESA-N 478.614 5.196 0 40 JKAB COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@@H]4C2=Cc3ccccc3OC2)cc1 85874946 CMDKOTSSXBLMHY-HXUWFJFHSA-N 482.488 5.346 0 40 JKAB biogenic O=C(N[C@@H](C(=O)O)c1ccccc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 95748944 PRXOWODXWIBSPY-OAQYLSRUSA-N 457.404 5.250 0 40 JKAB Clc1ccc(Nc2nc3nonc3nc2Nc2cccc(Br)c2)cc1Cl 96564697 SCWLTFSDRPHBEN-UHFFFAOYSA-N 452.099 5.569 0 40 JKAB CC(=O)c1ccc(NC(=O)CCSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1 96935737 JBNZZRIGUXPFLD-JJIBRWJFSA-N 487.556 5.534 0 40 JKAB CCc1sc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)c(Cl)c3)C2=O)cc1C 97985949 GXLJWUBGTAKABZ-LICLKQGHSA-N 469.415 5.392 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]5[C@@]6(C)CCC[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)cc1 100749789 YAHGOSRWKWIBRM-TXUBCDFOSA-N 489.656 6.010 0 40 JKAB Cc1ccc(N[P@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C)cc1C 102140971 JHPAEOWDJBWQOJ-UUWRZZSWSA-N 473.492 5.891 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@@H]3Cc3ccccc3)C2=O)cc1 102724428 IPFLJDRUQGGQBC-KWXIBIRDSA-N 470.569 5.177 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1Cc1ccccc1Cl 106682497 WAPOUPHMKRBGEP-CFRMEGHHSA-N 493.415 7.233 0 40 JKAB COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl 107898858 HFCBUKUKYIMJTP-UHFFFAOYSA-N 455.344 5.042 0 40 JKAB O=C(Nc1ccc(I)cc1Cl)c1sc2cc(Cl)ccc2c1Cl 108220855 PACBTKSRLNLSCF-UHFFFAOYSA-N 482.557 6.718 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 110498587 TXLBSHCMIHEEIS-MVPVFVPXSA-N 459.011 5.095 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1Br 215199746 HPOHXDIWUAXYCE-YAXRCOADSA-N 482.739 5.076 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 216275656 ZPBGLIHKBWMCOG-VWLOTQADSA-N 495.000 6.090 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222629896 QNRHLIWFUMNZHX-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB C[C@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3F)o2)S1 222632597 DDNVWZYSPIGJKI-KNMUDHKVSA-N 458.356 5.833 0 40 JKAB C[C@H](C(=O)NCCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222802805 KCDAPCZIBWTIBO-LJQANCHMSA-N 485.411 5.148 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 223020983 HGCOJUKKAWYUKH-OAHLLOKOSA-N 485.452 5.698 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1 223048249 XQAPHTUTPXYMAK-LJQANCHMSA-N 491.495 5.324 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 223136274 BMZIAIGXYXWMOF-NRFANRHFSA-N 481.489 5.949 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nnc(SCc3ccccc3)s2)cc1 223188023 QWJXSEVRXIBCLW-UHFFFAOYSA-N 496.639 5.192 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)Cc2ccccc2)c2ccc(C(C)C)cc2)cc1 223212323 FHGVMIZURIKBOK-UHFFFAOYSA-N 478.658 5.451 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223303685 XUSTWBFUGUMYMP-MUUNZHRXSA-N 470.657 6.239 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3nnc(SC(C)C)s3)c2)cc1 223332728 FYCSWXXDSGVRBR-UHFFFAOYSA-N 483.040 5.054 0 40 JKAB O=C(NCc1ccncc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223358247 GHUVQDMGDTXSOW-LJAQVGFWSA-N 463.581 5.101 0 40 JKAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223423862 YEWSXKVYXQHNJD-MHZLTWQESA-N 463.021 5.959 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1cccnc1 223474884 UKFZPDRBOUGFQS-DHIUTWEWSA-N 491.414 5.672 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223749492 GVSUEHJHOSXIFP-UIOOFZCWSA-N 469.614 5.129 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 223808618 WZBIDCTYNJNNAB-QHCPKHFHSA-N 495.516 6.589 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 223826233 SQOMUCYZSJEACF-QGZVFWFLSA-N 463.018 5.188 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 223936356 CWNQKHHGSRVQQK-LJQANCHMSA-N 497.466 6.555 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 224066694 NIOVZBXSDUKRMV-SFHVURJKSA-N 451.032 5.252 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2C)cc1 224158857 PZWPIHWVFWJPON-UHFFFAOYSA-N 462.493 5.053 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(CC)cc1)S(=O)(=O)c1ccc(C)cc1 224195704 WZDIQAYCASJZGO-NRFANRHFSA-N 480.630 5.029 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1C 224281932 KKFUAOHMYGDXCJ-DQEYMECFSA-N 494.447 7.442 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 224323368 SGBNZFYPNUADTE-QHCPKHFHSA-N 457.014 5.202 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 224333627 OXRWTNVWFMRCDW-NSOVKSMOSA-N 466.654 6.288 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccccc1C 224381801 JZVMEWAUQLPIOD-VWLOTQADSA-N 464.631 5.459 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 224614887 VSMLRCKUVZTGIO-MRXNPFEDSA-N 453.435 5.169 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)c(OC)c1 224797348 ZMAVGQPICRXZPC-SVBPBHIXSA-N 499.640 5.138 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 224820983 XJBIOXKXBWJAMA-SFHVURJKSA-N 477.045 5.828 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccccc2)o1 224880377 OLJQXJPLURXMPI-DHIUTWEWSA-N 480.014 6.362 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(F)c(C)c1 224916223 XVISKXWJUSXIGG-RPBOFIJWSA-N 486.572 5.284 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 224973182 QZWMGKRYLHZJQP-UHFFFAOYSA-N 486.593 5.653 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 224983043 SGQJLYGILGDHCZ-RUZDIDTESA-N 484.974 5.325 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 224996527 GSWDPBJGKUNBIU-QFIPXVFZSA-N 458.602 5.127 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(-c3ccccc3)c2)N1CCCNc1ccccc1 225059303 IAXMMCHTJIQJNC-FTJBHMTQSA-N 453.615 5.347 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC2CCCCC2)cc1 225090551 DXKZMLQHHTZNEF-SANMLTNESA-N 450.623 5.193 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)cc1OC 225201467 SITMVOGIXVAJJS-SVBPBHIXSA-N 497.624 5.407 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225242820 ZUYVOCSKYBHDHC-JKSUJKDBSA-N 485.452 5.698 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1C 225282946 OJWVTEOXHZZELG-UIOOFZCWSA-N 489.645 5.069 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC2CCCCC2)cc1 225320554 KBWDOOHJDLJDBG-HHHXNRCGSA-N 464.650 5.447 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225415268 FIDINFNJLMGUSB-GDLZYMKVSA-N 486.631 5.766 0 40 JKAB CC(C)c1ccc(CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2Cc2ccccc2)cc1 225543188 MPGBYOIEHIMPFT-UHFFFAOYSA-N 465.622 6.856 0 40 JKAB C=Cc1ccc(CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2Cc2ccccc2OC)cc1 225544627 FCYOVUZVQASDIK-UHFFFAOYSA-N 479.605 6.384 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 225569982 CASBPPNQSNJDMD-SANMLTNESA-N 495.088 5.907 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225589742 GLLWMPKYQKYLTM-RUZDIDTESA-N 479.020 5.030 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1)Nc1ccccc1F 225616307 PZFDHZWAPAGMGK-IZZNHLLZSA-N 491.636 5.529 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c2ccccc2O1 225647198 ISYQXVFJBIFZJS-SSEXGKCCSA-N 496.695 6.954 0 40 JKAB COc1cc(C)c(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1C 225792853 YTTXWLWKTKVPBS-UHFFFAOYSA-N 466.603 5.663 0 40 JKAB S=C(NCc1nc(-c2ccccc2Cl)no1)Nc1ccc(Br)c(Cl)c1 225819264 UGCDTRPLTNDDQW-UHFFFAOYSA-N 458.168 5.293 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@@H]1CC[C@@H]([C@H](C)CCC(=O)C(C)C)[C@@]1(C)CC3 253617215 NVWMIQWFSQRHGX-ABLBZJHGSA-N 470.738 7.919 0 40 JKAB COc1cc(C(=O)N2CCC(Cc3cccc4cccnc34)CC2)ccc1OCc1ccccn1 257332918 XZINOEYYDJSUPC-UHFFFAOYSA-N 467.569 5.312 0 40 JKAB Cc1cccc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)c1 257338247 YWPNEDQMOBTWFH-IGKIAQTJSA-N 491.031 5.607 0 40 JKAB Fc1ccccc1COc1c(Cl)cc(CNc2ccc(Br)c(Cl)c2)cc1Cl 408554326 CJMZCRXYQJFMRB-UHFFFAOYSA-N 489.599 7.740 0 40 JKAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCCC1 408605407 HCSFVDBJMHJHTQ-UHFFFAOYSA-N 483.461 5.413 0 40 JKAB CSc1nc(N2CCCC2)c2cc(C(=O)NC(c3ccccc3)c3ccccc3)sc2n1 408618821 GYVBUAUXQFBVBO-UHFFFAOYSA-N 460.628 5.533 0 40 JKAB CCc1nnc(S/C(=C\c2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)O)o1 408630790 CSLCRSAPBIAWLV-ODLFYWEKSA-N 484.375 5.615 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc5ccccc45)C3)cc2)cc1 408643836 RYGJPFJZKUJTJL-JOCHJYFZSA-N 478.592 6.921 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 408667266 QAGKEZFKDHIJBY-AXHZCLLHSA-N 467.562 5.108 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc1 408669599 XDPPNZQVOKTBEI-UHFFFAOYSA-N 460.530 5.386 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 408671229 KFPUWNRGBQGZMR-UHFFFAOYSA-N 459.716 6.008 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(C)c(Cl)c3)n2)cc1 408695280 PHHSFGCJMJQFEL-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB O=C(Nc1cccc(F)c1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408697249 ICFISUOYFXEDFN-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB Oc1nc(-c2ccccc2OCc2ccc(Br)cc2)nc2sc3c(c12)CCCC3 408734391 GBBVVUINPNNQHV-UHFFFAOYSA-N 467.388 6.284 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S1 408810044 IBQKAJHFUMAQJK-UHFFFAOYSA-N 453.946 6.130 0 40 JKAB CN(C)c1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1 408959538 ARJCHHYFASBEFD-BKUYFWCQSA-N 455.942 5.572 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 408984008 HTEUYKOVSYWECO-NDENLUEZSA-N 482.717 5.666 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(C)cc4)cc3)C(=O)O2)cc1 409003764 KWJPTPNWOOWONN-BWAHOGKJSA-N 455.510 5.738 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCc1ccccc1F 409012744 RTQWQHOEYQUCQV-WSDLNYQXSA-N 498.913 5.689 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4F)c(Cl)c3)C2=O)cc1 409053361 OWWZJOCOTWFIKH-QRVIBDJDSA-N 467.949 6.603 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409084678 VZJPHJKPUYCSFZ-CDORBJOZSA-N 463.533 5.127 0 40 JKAB CC1(C)OC(=O)C([C@@H](c2ccc(OCc3ccccc3)cc2)c2c[nH]c3ccccc23)C(=O)O1 409110565 FCGLWKMKZSZNRW-DEOSSOPVSA-N 455.510 5.331 0 40 JKAB CCN1C(=O)/C(=C\c2cc(OC)c(OCc3ccccc3Cl)cc2Br)c2ccccc21 409111095 BQMPMRURAGKPGU-UNOMPAQXSA-N 498.804 6.597 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)c2ccccc21 409111491 ARVPIPALSQNWTM-MOSHPQCFSA-N 468.380 6.878 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409145952 RJUDQOWRUPMOCH-HAGNZHMJSA-N 486.615 8.028 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 409166317 DLOUJRQOSMDABB-MUUNZHRXSA-N 458.627 5.880 0 40 JKAB CCOC(=O)c1ccc(COC(=O)c2cccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c2)cc1 409181838 FTQBJBPDBFCJBL-UHFFFAOYSA-N 498.318 5.328 0 40 JKAB O=C(O)c1cccc(Cn2cc(/C=C3/SC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 409190196 MLHMDUJLTCMVAG-YDZHTSKRSA-N 488.952 6.282 0 40 JKAB Cc1nc(S/C(=C\c2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)O)n[nH]1 409196060 YNWGQBWILTZKIB-MFOYZWKCSA-N 480.771 5.326 0 40 JKAB CCOC(=O)c1cc(-c2ccc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)o2)ccc1Cl 409201902 PACRQTSVKNUMHD-NDENLUEZSA-N 488.348 6.671 0 40 JKAB O=C1S/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N1Cc1ccc(F)cc1 409232564 RGAJYRAZRBMNDT-ZVHZXABRSA-N 460.505 6.204 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409355751 KUFHKEQREHCZAF-UHFFFAOYSA-N 464.513 5.243 0 40 JKAB Cn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cc2cc(Cl)ccc2o1 409358570 LWRGRWLVWHFWQH-UHFFFAOYSA-N 467.765 5.919 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)cc1 409365977 YHVJUVASFVUBIG-UHFFFAOYSA-N 487.796 5.094 0 40 JKAB COc1ccc(OCc2ccccc2)c(-c2ccc(C(=O)O)c(COc3cc(C)ccc3C)n2)c1 585265314 LBYVONSLDPFWPT-UHFFFAOYSA-N 469.537 6.230 0 40 JKAB COc1ccccc1CCC(=O)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643576121 PSXZHIJAGBNXOF-UHFFFAOYSA-N 460.574 5.797 0 40 JKAB O=C(CCOc1cccc(Cl)c1)NCc1c(-c2ccc(F)cc2)nc2ccc(C(F)(F)F)cn12 1616033998 UIOLYDXQENBGPK-UHFFFAOYSA-N 491.872 5.898 0 40 JKAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1ccc(Cl)cc1F)CCOc1ccccc1C2=O 2037981053 SCWWDPDNUSSSKP-GBXCKJPGSA-N 475.004 5.021 0 40 JKAB O=C(O)c1ccccc1C(=O)Nc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 627061 RVGZAVLUWWFWKV-UHFFFAOYSA-N 470.356 5.271 0 40 JKAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 666052 UBWTUZVTAVCXJW-UHFFFAOYSA-N 472.994 5.390 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)sc(C)c1C 845174 DJFQXVXZUOLUTI-UHFFFAOYSA-N 488.491 5.522 0 40 JKAB COc1ccc2cc(CN(Cc3ccccc3)C(=S)Nc3ccc(C)cc3C)c(=O)[nH]c2c1 884952 OSZJYDVYSGIECE-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB CCN(C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)c1nc(-c2ccc(OC)cc2)cs1 929089 FPQHKWYFJUIQEG-UHFFFAOYSA-N 474.611 6.194 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(C(C)C)cc2)cc1 1106079 WTTZAMYPAWHGOF-UHFFFAOYSA-N 471.022 5.284 0 40 JKAB CCOC(=O)Cn1c(S(=O)(=O)Cc2ccc(Cl)cc2)nc(-c2ccccc2)c1-c1ccccc1 1392077 OWZGZPOZDWUPKH-UHFFFAOYSA-N 495.000 5.408 0 40 JKAB aggregator Cc1cc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)n(-c2ccccc2)n1 1410538 KYKMBDMWUBXSBE-UHFFFAOYSA-N 468.464 5.223 0 40 JKAB COC(=O)c1c(NC(=O)[C@H](C)Oc2cc(Cl)ccc2Cl)sc2c1CC[C@H](C(C)(C)C)C2 2321713 WOYIGNSNZKFRFZ-STQMWFEESA-N 484.445 6.399 0 40 JKAB CCCCc1ccc(-n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 2335575 KJQWCDQJKANQJF-UHFFFAOYSA-N 455.587 5.490 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Br)cc3)on2)sc(C(C)=O)c1C 2465547 YZMMSUYRDBGNKF-UHFFFAOYSA-N 477.336 5.106 0 40 JKAB COc1ccc(CNC(=O)[C@@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 2618326 QKGKRCUUKPRHIC-GOSISDBHSA-N 456.571 5.011 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(c3ccccc3)c3nc(C)cs3)c2)cc1 2650603 PXDFMANCHMKBGP-UHFFFAOYSA-N 493.610 5.264 0 40 JKAB CCOc1ccc(-c2nnc3c4cc5c(cc4n(Cc4ccc(F)cc4)cc2-3)OCCO5)cc1 2693393 MCEDRXVODBVVGX-UHFFFAOYSA-N 455.489 5.560 0 40 JKAB Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2nc(-c3cccnc3)cc(C(F)(F)F)c12 3197660 XPSMTYNIXVMTEV-UHFFFAOYSA-N 456.777 6.482 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1ccccc1C(=O)c1ccccc1 3229337 AAJSOFULPPSEKT-UHFFFAOYSA-N 481.602 6.320 0 40 JKAB Cc1nc(SCC(=O)Nc2ncc(Cl)cc2Cl)c2cc(-c3ccccc3)sc2n1 3268373 DXMFBOJTGBQOJQ-UHFFFAOYSA-N 461.399 6.099 0 40 JKAB C[C@@H](OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(=O)N1CCCc2ccccc21 3279347 XPXLAYWHWUKYDS-GOSISDBHSA-N 457.555 5.126 0 40 JKAB O=c1c2c(-c3ccco3)csc2nc(SCc2cn3cccnc3n2)n1-c1ccccc1 3307140 INBZQYQWSCXYGF-UHFFFAOYSA-N 457.540 5.042 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1)Nc1ccc(C(=O)O)cc1 3308070 WBNVRLJYZZLWQA-SAPNQHFASA-N 459.505 6.043 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N(Cc3ccco3)Cc3cccs3)cc12 3333519 XBXXLQXRDZONKB-UHFFFAOYSA-N 451.548 6.032 0 40 JKAB Cc1noc(C)c1CSCC(=O)Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 3333708 BYRHMKCZQNGYHV-UHFFFAOYSA-N 471.538 5.117 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)N4CCN(c5ccccc5O)CC4)c4ccccc4n3)ccc2c1 3337653 BKDOJAFGJYDKNF-UHFFFAOYSA-N 489.575 5.732 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ccccc2)c1 3377333 GYBMQXJARHNFCO-XXFRDUSWSA-N 467.443 5.844 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)Nc1cc(Cl)cc(Cl)c1 3412435 LXVFHFBPKYEUCZ-UHFFFAOYSA-N 483.808 5.883 0 40 JKAB Cc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccccc5Cl)c(=O)n42)c2ccccc2CC3)cc1 8398257 UJWYIBTWPFTHLH-OCEWKHMESA-N 469.009 5.281 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)c3c[nH]c4ccccc34)nnc2[C@@H](C)N2CCCCC2)cc1 8720415 WLKUTJXIGSRYSL-MOPGFXCFSA-N 489.645 5.668 0 40 JKAB COc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 8755970 QKBGVCQOBNCUOC-LJQANCHMSA-N 475.976 5.688 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3ccccc3C)c(S(=O)(=O)c3ccccc3)c2N)cc1 8756894 FTWIKDLOCRAHTR-UHFFFAOYSA-N 462.596 5.755 0 40 JKAB CCc1ccc(NC(=O)[C@@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)cc1 8759016 VNXKSPAMYAVJKM-OAQYLSRUSA-N 486.015 6.266 0 40 JKAB COc1ccc(OCc2n(CC(=O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)c3ccccc3[n+]2C)cc1 8763977 YBINXMKLOILQMU-ROSOWXQZSA-N 465.614 5.057 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1nnc(-c2ccccc2I)s1 8770455 UKGOJRQEJILTAC-UHFFFAOYSA-N 456.696 5.107 0 40 JKAB Cc1nnc(SCC(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)s1 8780950 YJOCLDOEYFDKAY-UHFFFAOYSA-N 482.812 5.224 0 40 JKAB CSc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)c1 8810099 FJLSGJVLSNOKGQ-UHFFFAOYSA-N 450.944 5.254 0 40 JKAB COc1cc(C(=O)N[C@@H](C)c2nc3ccccc3n2Cc2cc(C)ccc2C)cc(OC)c1OC 8828229 RIVYAVORYDXDHR-IBGZPJMESA-N 473.573 5.218 0 40 JKAB COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1Br 8834501 OGXZJNWFGMHDFS-INIZCTEOSA-N 483.236 5.201 0 40 JKAB CC[C@H](c1nnc(S[C@@H](C)C(=O)c2ccc(Br)cc2)n1Cc1ccccc1)N(C)C 8862373 PAEHXWAEMSXLND-OXJNMPFZSA-N 487.467 5.465 0 40 JKAB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2cccc3ccccc23)c2cc(Cl)ccc21 8922608 OCXDEKWFMVBFRG-MUUNZHRXSA-N 455.941 5.809 0 40 JKAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3c(-c4ccccc4Cl)noc3C)ccc21 8958880 RSBMHVFVGSHHKM-UHFFFAOYSA-N 467.953 5.717 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12 9008490 SHOOZCQAPACDFW-PMERELPUSA-N 492.669 7.300 0 40 JKAB COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1OC 9159448 ULABSGKNSQAIOJ-XYHYBEPMSA-N 493.431 5.317 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)/C=C/c1ccc(-c2ccccc2)o1 9194820 LHCBZFBTQAQDQN-FOWTUZBSSA-N 478.548 7.539 0 40 JKAB CCc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1 9238374 QHMVLKWYBWEVFG-FGZHOGPDSA-N 459.550 5.044 0 40 JKAB Cc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@H]4c2ccccc2)cc1 9281185 QEJONDJNNQJFSQ-XMMPIXPASA-N 470.536 5.880 0 40 JKAB CCC(C)(C)c1ccc(OC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 9371824 YWEHNQBBQNNDEQ-XQOSCOKLSA-N 479.576 5.172 0 40 JKAB Cc1ccc2c(c1)c1c(n2C[C@H](O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)CCCC1 9546450 OIUKWJDSXRKZQH-RUZDIDTESA-N 461.609 6.420 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1 9571670 WISUFXJZONOEHN-UHFFFAOYSA-N 466.969 5.690 0 40 JKAB COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)n2)cc1 9573447 HMLWSLZWDRONCZ-UHFFFAOYSA-N 469.501 5.262 0 40 JKAB O=C(c1ccc(Br)cc1)c1oc2ccccc2c1NC(=O)c1cc2ccccc2oc1=O 9591353 GGDAENQPLXYVFK-UHFFFAOYSA-N 488.293 5.785 0 40 JKAB COc1cc2ncc3c(-c4cccc(Br)c4)nn(-c4ccc(F)cc4)c3c2cc1OC 9676160 LOOANZGKASXREV-UHFFFAOYSA-N 478.321 6.160 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)cc12 9712167 HZTBAPSJCCFNDL-UHFFFAOYSA-N 462.550 5.025 0 40 JKAB Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1CNCCCn1ccnc1 9731714 ZUNMVMWURLXMIU-UHFFFAOYSA-N 466.383 5.112 0 40 JKAB Cc1csc(SCc2c(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)oc3ccccc23)n1 9788986 IMAXVOUXTWIVBW-UHFFFAOYSA-N 491.638 5.981 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C 9892151 QAYPZAXPACCGGT-UHFFFAOYSA-N 459.571 5.864 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc1 9970999 PZOQGWHABXWEOW-LJAQVGFWSA-N 462.524 6.728 0 40 JKAB COc1ccc(-n2c(S[C@@H](C(=O)NC3CC3)c3ccccc3)nnc2-c2ccccc2)cc1OC 10037072 JIGSRUNAQLKPMT-XMMPIXPASA-N 486.597 5.064 0 40 JKAB O=C(CCCS(=O)(=O)c1ccccc1)N(Cc1ccccc1)c1nc2c(F)cccc2s1 10218450 OHJKUTJHHFZSOU-UHFFFAOYSA-N 468.575 5.223 0 40 JKAB O=C(Cc1ccccc1)Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)oc2ccccc12 10245977 QSAOEQAKAXLNIN-UHFFFAOYSA-N 454.404 5.765 0 40 JKAB O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1ccccc1I 11326587 IZMLPIBZCNTKBK-UHFFFAOYSA-N 494.332 6.185 0 40 JKAB Brc1ccc(/C=C2\CCCC3=C2Nc2ncnn2[C@H]3c2ccc(Br)cc2)cc1 12495460 IDIPILJMXMOMNM-AUFJSOOLSA-N 498.222 6.340 0 40 JKAB C[C@H](c1nnc(SCC(=O)N[C@H](c2ccccc2)c2cccs2)n1-c1ccc(F)cc1)N(C)C 12515016 RHGZCFXKUYYPRX-UZUQRXQVSA-N 495.649 5.088 0 40 JKAB CC(=O)c1ccccc1OCCSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 12592537 HAMBEUADMOSRCR-UHFFFAOYSA-N 454.935 5.065 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)c3occc3Br)C3CCCCC3)n2)cc1 12654871 WZRGUIVISHQSEV-UHFFFAOYSA-N 460.328 5.076 0 40 JKAB COc1ccc2c(c1)C(c1ccc(OCc3ccccc3)c(OC)c1)=NNC(c1cccnc1)=N2 12707492 USOBALJBZOBQDO-UHFFFAOYSA-N 464.525 5.112 0 40 JKAB CCCCN1C(=O)C[C@H](C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)[C@H]1c1ccc(OC)cc1 12786480 IJTGVNVEOYLCLM-LADGPHEKSA-N 465.594 5.008 0 40 JKAB COc1ccc(Cn2c(S[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)nc3ccccc3c2=O)cc1 12788476 FLAHYYDOOTWZSQ-HNNXBMFYSA-N 497.979 5.365 0 40 JKAB C[C@@H](Sc1nnc(-c2cccnc2)n1C)c1nc2cc(Cl)ccc2n1Cc1ccccc1 12801564 YDTNTWFFRXTVKO-MRXNPFEDSA-N 460.994 5.782 0 40 JKAB COc1ccc([C@H]2CCCN2C(=O)COc2c(C)cc(Br)cc2Cl)cc1OC 12873950 ACUCJBMTHHXGLR-QGZVFWFLSA-N 468.775 5.171 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2ccccc2C)C(=O)c2ccco2)cc1 13026759 RNVKBENBOHFRJU-HHHXNRCGSA-N 458.602 5.635 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C 13032211 WYDKTELBKGWMAD-AREMUKBSSA-N 487.604 5.029 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)c1 13042387 FLYXUOLAWRPYFB-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CCN1CCc2nc3ccccc3c(C(=O)Oc3c(C)cc(Br)cc3Cl)c2C1 13098783 LLVHAWNZZGBTNE-UHFFFAOYSA-N 459.771 5.556 0 40 JKAB CCCCc1ccc(-n2nnnc2SCc2nnc(-c3ccc(Br)cc3)o2)cc1 13117370 SHRSBZUONJTCPM-UHFFFAOYSA-N 471.384 5.110 0 40 JKAB O=C(COC(=O)c1ccc(COc2ccc(Cl)cc2)cc1)Nc1ncc(C(F)(F)F)cc1Cl 13148523 NKNLCKUTIHGZBI-UHFFFAOYSA-N 499.272 5.782 0 40 JKAB c1ccc(SCc2nc(NC[C@@H]3COc4ccccc4O3)c3c4c(sc3n2)CCCC4)cc1 13149693 WTAIFMIFISBPEK-QGZVFWFLSA-N 475.639 6.114 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494628 XBFCNGLUTLERGG-DEOSSOPVSA-N 458.610 5.122 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13495738 JYGSSWPRYSQINQ-DEOSSOPVSA-N 484.629 5.086 0 40 JKAB COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)c1 13497825 IDPDLEFUBUFOJQ-HHHXNRCGSA-N 492.641 5.137 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499626 GATAWKLDZOGZLS-VWLOTQADSA-N 486.664 5.820 0 40 JKAB CCCCc1nc2cc(NC(=O)c3ccccc3Cl)c(C)nc2n1Cc1ccc(OC)cc1 13509664 SSPTXFVGZGRYFE-UHFFFAOYSA-N 462.981 6.045 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3ccco3)s/c(=N\c3ccccc3)n2Cc2ccccc2)cc1 13689251 PEXLECSEQIRGAS-ZIADKAODSA-N 465.578 6.651 0 40 JKAB CC[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714792 JAWLMHJLXRFRMZ-OAQYLSRUSA-N 475.035 5.675 0 40 JKAB COc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 13769396 XXKMWPLADBPYIQ-IBVKSMDESA-N 480.948 5.617 0 40 JKAB Cn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1-c1csc2ccccc12 14057920 RQAIIGCEGXDZCO-UHFFFAOYSA-N 464.597 5.841 0 40 JKAB Cc1ccc(-c2cnc(CCC(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)o2)cc1 14068714 CLFAMHGFBXOHOR-HXUWFJFHSA-N 453.542 5.712 0 40 JKAB CCCCc1ccc(CC(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 14129469 YSRMSVILYJVEMG-UHFFFAOYSA-N 496.611 5.261 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 14252144 VDVMPSRWJUQXJP-GOSISDBHSA-N 480.636 5.495 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cccc(Cl)c1Cl 14274963 CATSUHWLAJYHMJ-FNORWQNLSA-N 486.207 7.087 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3O)nc2c1 14275064 HGLOBVXOFKECEG-BJMVGYQFSA-N 477.973 5.997 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)c3)nc2c1 14275573 LNXLWNPXMIKXQY-UHFFFAOYSA-N 485.996 7.045 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1 14278347 QFKRDZRLRSDFMA-BJMVGYQFSA-N 497.776 6.880 0 40 JKAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC34CC5CC(CC(C5)C3)C4)nnc12 14357414 HREYVKNAUOLWDS-UHFFFAOYSA-N 456.615 5.650 0 40 JKAB COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(Cl)cc2)cc1OC 15778230 YRYPIRKMTPDDMP-QFIPXVFZSA-N 496.991 5.748 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 16526136 OMLAXASCMRJPAT-UHFFFAOYSA-N 476.576 7.713 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(Cl)cc4Cl)c3)nc2c1 16610674 JPFYCZAUAXWCCW-YHVDPYDOSA-N 465.380 7.967 0 40 JKAB CCC(=O)N1N=C(c2ccc(C)cc2)Sc2c1nc(Cc1ccc(OC)cc1)n2C(=O)CC 16807118 VWEIRABZZGPDJA-UHFFFAOYSA-N 462.575 5.052 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3Cl)CC2=O)cc1 16902505 PQBYMRWNAKUNGA-LJQANCHMSA-N 475.976 5.688 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccc(C)cc3C)CC2=O)cc1 16902513 BTRFQVACQKRMAI-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB O=C1CCCc2c1cc(C(=O)N(Cc1ccccc1)Cc1ccccc1)c(=O)n2-c1ccc(Cl)cc1 16957067 XNXPWINCIKSRHH-UHFFFAOYSA-N 496.994 5.853 0 40 JKAB O[C@@H](CCCCCCCC[C@@H](O)CN1CCCc2ccccc21)CN1CCCc2ccccc21 17301227 XOXPFFAFFWPKJZ-HNRBIFIRSA-N 464.694 5.735 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C)cc1 19855635 AFWOYLRDANTIDS-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(N(CC)S(=O)(=O)c3ccc(SC)cc3)cc2)cc1 20044595 PHXJUIISLYADHP-IBGZPJMESA-N 498.670 5.513 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)ccc1Cl 20045877 WABXBVKHGMUUSW-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB C[C@@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 20234224 OFUNRZRDWSSGBW-MRXNPFEDSA-N 463.386 5.066 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1 20412600 SZTKFEOBLGVDCD-OAHLLOKOSA-N 498.838 5.357 0 40 JKAB CC(C)C[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccccc1 20488868 JGZNPYAVMGEYPK-RDGATRHJSA-N 499.032 5.200 0 40 JKAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(Cl)cc2Cl)n2c1nc1ccccc12 20675496 YZTZMGTUGPFYEO-PMACEKPBSA-N 460.361 5.259 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2cccc(Cl)c2C)cc1 22277851 HCQWYYOHPJEIQJ-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1ccc(Br)cc1 22531463 CCUBWANUKKBMHO-UHFFFAOYSA-N 451.320 6.135 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)CC1 22536586 MJBMRYZPJPIPIS-NRFANRHFSA-N 486.678 5.022 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3ccccc3OC)c(Cl)c2-c2ccccc2OC)cc1 22571516 QQEWFKXJPUHXQB-UHFFFAOYSA-N 462.933 5.723 0 40 JKAB CCSc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 30852702 VPJKNYVDKUEXKY-NRFANRHFSA-N 489.018 5.047 0 40 JKAB O=C(c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)N(Cc1ccccc1)Cc1ccccc1 30855789 QGMVQVPRMKYQBF-UHFFFAOYSA-N 491.012 5.983 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1 32127186 KGRBUKDZUKSEQH-UHFFFAOYSA-N 450.538 6.963 0 40 JKAB CCOc1cccc([C@@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2CCc2ccccc2)c1 32593670 HNVKTQVBGBNWBW-HHHXNRCGSA-N 451.570 5.582 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)c3)nn12 33761458 FVGPXBPCTDUBEZ-GFCCVEGCSA-N 476.389 5.436 0 40 JKAB CCOc1nn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)cc1CCC(=O)O 33972209 SRFCAWATPLCLMG-UHFFFAOYSA-N 463.559 5.050 0 40 JKAB investigational CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccc(C)cc1 34838243 CSBLVZYTUBZSKN-UHFFFAOYSA-N 460.643 5.466 0 40 JKAB O=C1S/C(=C\c2cccc(OCc3cccc4ccccc34)c2)C(=O)N1c1ccc(Cl)cc1 34888095 DPINTTRDHLNBGJ-XYGWBWBKSA-N 471.965 7.313 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(C)c1C)C(c1ccc(Cl)cc1)=N2 35372573 YGZMIJJUJINISM-UHFFFAOYSA-N 469.054 5.342 0 40 JKAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1 38753607 OUDMADIKTJGMFT-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB Cc1ccc(CNC(=O)c2nnc(/C(Cl)=C/c3ccc(Br)s3)s2)cc1 40060185 GUYLJCQPWSZKMT-JYRVWZFOSA-N 454.802 5.337 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(F)cc1)Nc1ccccc1 44087179 YROXAQUUGWMXAL-UHFFFAOYSA-N 482.378 6.172 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421200 FFHAUUYEASUADS-UGKGYDQZSA-N 486.641 5.006 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4C)nc3c2)c(OC)c1 57316115 CATNOJIDKLJBKL-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB CC[C@H](C)c1ccc([C@@H](N[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(C)C)cc1 57825595 KODSPKSHKBVYGU-RLSLOFABSA-N 462.638 5.312 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1-c1ccccc1)c1nc(C2CC2)no1 58157162 NBUVJYZBZCWGNT-AWEZNQCLSA-N 453.955 5.613 0 40 JKAB CC(C)c1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 64557963 FBYNLPMCLQHPKE-JOCHJYFZSA-N 467.974 5.795 0 40 JKAB C=Cc1ccc(CSc2nnc3c4cc(-c5ccc(OCCCC)cc5)nn4ccn23)cc1 67260677 SYWSAIKKKFQYLT-UHFFFAOYSA-N 455.587 6.158 0 40 JKAB C=C/C=C/N(C(=O)CC(C)(C)CC1=NS(=O)(=O)c2ccccc2N1)c1cccc2ccccc12 67349790 NKGJHFKJIZROGP-YAXRCOADSA-N 473.598 5.892 0 40 JKAB C(=C/c1ccccc1)\C1=NN(c2ccc(-c3nnc(-c4ccccc4)o3)cc2)[C@@H](c2ccccc2)C1 68769413 XQXKLMLOWIHJOC-UBPRFZKSSA-N 468.560 7.424 0 40 JKAB COc1cccc(CC(=O)OCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)c1 97656240 WGNFHYMJXSCACE-IDEQUOKISA-N 494.591 5.604 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(O)=C2[C@@H]1c1ccc(OC)cc1 100426632 PJPUBOGORLQORH-OLILMLBXSA-N 486.999 7.309 0 40 JKAB O=C1Nc2ccccc2[C@]12C=C(c1ccc(Br)cc1)Nc1cc(Cl)ccc1S2 101494006 YMEALUNTBUMRQL-JOCHJYFZSA-N 469.791 6.509 0 40 JKAB O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102077666 YLVSCTKXHHFUEK-PYFBZWTESA-N 491.543 5.042 0 40 JKAB c1ccc(-c2ccc(C3=NN4[C@H](C3)c3ccccc3O[C@@H]4c3ccc(-c4ccccc4)cc3)cc2)cc1 105833447 RWUACTIYHFIEGV-ZFEZZJPFSA-N 478.595 8.263 0 40 JKAB O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1cc2ccccc2o1 106118699 HIJLZBNPHNODLX-UHFFFAOYSA-N 475.913 5.014 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OC(C)=O 106714309 FPYVIHOCNJMIQE-NVMNQCDNSA-N 452.315 5.164 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2ccccc2C)cc1OCc1ccccc1 108973588 PQGOURCWZRMINE-UHFFFAOYSA-N 487.337 5.830 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 109047653 AYNXPKHIFQLOLQ-CQSZACIVSA-N 492.432 5.135 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H]([n+]5cccc6ccccc65)CC[C@]4(C)[C@H]3CC[C@@]21C 118926265 ZYKOTEKOORQIEQ-KOVANBQNSA-N 498.819 9.710 0 40 JKAB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)O)C2=O)cc1OCC 222168383 FCRSZSWBAMRKOA-UZTCLZKISA-N 479.664 5.887 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 222866341 ZDNJURUKYKYXIW-MRXNPFEDSA-N 451.007 5.293 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 223074798 RIGXIQOSUPJZKB-GOSISDBHSA-N 459.428 5.059 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 223192739 XGNSDUQDMODBIB-OAHLLOKOSA-N 471.812 5.359 0 40 JKAB COc1ccc(CN(C(=O)C(C)C)[C@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1 223271325 UQCCYWMLCASONE-HHHXNRCGSA-N 462.634 5.298 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 223407462 HANKURUYTITYSU-BKMJKUGQSA-N 493.047 5.582 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1C 223462968 WNTRAQPEWRVRLJ-GOSISDBHSA-N 456.995 5.557 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 223651721 HYFKHEAGHWAXFQ-QDPGVEIFSA-N 491.075 6.054 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 224007899 DSCPPSAKOAUNGL-MUUNZHRXSA-N 488.628 5.021 0 40 JKAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ccc1Cl 224095231 LNIKHCZZQCYNFV-UHFFFAOYSA-N 459.995 5.395 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)c1 224175245 HKCKDPRFJPIPKN-XZOQPEGZSA-N 464.516 6.068 0 40 JKAB COc1ccc(Br)cc1S(=O)(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1C 224221991 GYOWFQMVJJNEOG-QFIPXVFZSA-N 460.393 5.142 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccc2ccccc2c1 224316309 YMPOGRUTDLLNQA-UHFFFAOYSA-N 487.599 7.270 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 224340257 GWJPKTFZXJGMQE-GOSISDBHSA-N 487.427 5.715 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224377327 YXMXVUBUUKPVRU-IZLXSDGUSA-N 482.653 6.572 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 224429494 JKDDOXGZNZJYGS-HXUWFJFHSA-N 471.425 5.309 0 40 JKAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccccc1C(C)(C)C 224514127 DXRBFFONKLCSEN-UHFFFAOYSA-N 486.656 5.920 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(OC)c2)o1 224553221 XUUSGQRJHSPAIT-JWQCQUIFSA-N 485.565 5.314 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1cc(C)cc(C)c1C 224613815 MFFRCMYBTNHBTH-UHFFFAOYSA-N 476.592 5.691 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)c1ccccc1F 224756000 IIZQLBZYFXXZNZ-UHFFFAOYSA-N 474.557 5.296 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2c(C)cccc2CC)S(C)(=O)=O)cc1 224844789 BWZXTXLHRATQDJ-NRFANRHFSA-N 458.668 5.470 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 224907421 CHIXXHPUIDXXTP-DEOSSOPVSA-N 491.097 5.801 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cccc(Cl)c3Cl)o2)c(OC)c1 224932992 XJXWSBAQWUZFNZ-UHFFFAOYSA-N 469.324 6.585 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224944883 IBPPOCACVSWTJJ-JOCHJYFZSA-N 478.677 5.792 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 225079311 FOAJYHAAZNHHMD-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 225309621 DHMONLOLVOOFNV-IAGOWNOFSA-N 451.394 5.013 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225361225 YVOXFYVJXBHGSJ-QFIPXVFZSA-N 493.475 6.003 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 225610827 PCXREGNNLYFZSD-OAHLLOKOSA-N 455.813 5.521 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1 225637132 YKFMQIUVGWBLJQ-MUUNZHRXSA-N 472.629 5.184 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 225685215 XBQXFQYIPDSETL-YADARESESA-N 493.475 6.183 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 225712535 ILAUCURHQPLZNA-MBSDFSHPSA-N 479.448 5.875 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 225721449 JWEGNRVUGKJTHB-JOCHJYFZSA-N 465.034 5.353 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225761221 WLNIVSNZCPEXPW-NDEPHWFRSA-N 488.697 5.641 0 40 JKAB Cc1ccc(N(C)C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1C 226017515 DDFWZVMHFFYKNA-UHFFFAOYSA-N 491.440 5.464 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1 253500331 CRFBTRPWWUJKPV-VWNXMTODSA-N 480.657 5.067 0 40 JKAB O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)[nH]1)Nc1cc(C(F)(F)F)ccc1Cl 253567972 KSGJDLZVQFHOJH-UHFFFAOYSA-N 470.948 5.676 0 40 JKAB CC1(C(=O)N2CCC3(CC2)CO[C@@H](Cc2cccc(F)c2)C3)CCN(Cc2ccccc2)CC1 257211231 BYAGILNAJVTWMF-SANMLTNESA-N 464.625 5.068 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CN3CCC[C@@H]3Cc3c(C(=O)O)sc4ccccc34)c2)cs1 257218545 DDMZHZYORYXJGR-LJQANCHMSA-N 491.638 5.677 0 40 JKAB C[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1c(Cl)cccc1C(=O)O 257292847 QNELRZUQHJCXJB-MRXNPFEDSA-N 458.341 5.860 0 40 JKAB O=C(c1ccc(Cc2cccc(F)c2)nc1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257323368 WJWYOJKRBKZORF-JOCHJYFZSA-N 473.523 5.549 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)ccc1NC(=O)c1ccccc1Cl 408571414 ATIRTACDAWEIGP-DTQAZKPQSA-N 472.928 6.513 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccccc2)cc1 408573402 BEEJWEHGNAKHKB-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)ccc1Br 408596764 UIOQVUAZLBMVPQ-UHFFFAOYSA-N 497.418 5.349 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C1=O)Nc1ccc(F)c(F)c1F 408605985 ZWRGUMQEEROTHB-CAOOACKPSA-N 494.397 5.317 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C)Cc1ccccc1 408619477 HZLBTKYBMKRDHA-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 408634598 SENWGZWVTBGYCJ-ZDLGFXPLSA-N 493.755 7.175 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C(=O)O)n[nH]2)c1 408635068 YMCFXVLKCMCPJE-NDENLUEZSA-N 483.933 5.620 0 40 JKAB Cc1cc(C)cc(N2C[C@H](C(=O)Nc3ccc(Oc4cc(C)ccc4C(C)C)cc3)CC2=O)c1 408642408 OPPJUHNZLONCKD-JOCHJYFZSA-N 456.586 6.519 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1C 408677347 CTHWOUNYLMIINK-KRWDZBQOSA-N 492.519 5.529 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)nc1-c1ccc(F)cc1 408698389 NFVBQZLKIAJQPG-UHFFFAOYSA-N 475.738 6.594 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2cccc(Cl)c2C)n1 408698851 QAULSIVHCIFUDU-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1ccc2nc(NC(=O)[C@@H](NC(=O)C(c3ccccc3)c3ccccc3)C(C)C)sc2c1 408738923 XCPSBMOBIWRSBU-DEOSSOPVSA-N 457.599 5.516 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(/C=C3\N=C(c4cccc(Br)c4)OC3=O)cc2)cc1 408760896 ATPWJFDGMBXFCA-BKUYFWCQSA-N 462.299 5.321 0 40 JKAB COc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2)N([C@@H]2CCCC[C@H]2C)C1=O 408801124 TZIPVQSPMCTOME-ZCVXJRQFSA-N 457.619 6.902 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccccc1Cl 408811174 LGTYXNFFPORPDC-IUXPMGMMSA-N 468.756 5.356 0 40 JKAB CCCc1sc(NC(=O)c2ccccc2Br)nc1-c1ccc(Cl)c(Cl)c1 408833454 KIKXJJKRTLOCAK-UHFFFAOYSA-N 470.219 7.084 0 40 JKAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc2ccccc12 408920745 LBLSQGGULVYJLH-UHFFFAOYSA-N 499.419 5.976 0 40 JKAB Cc1cccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1C 409004120 OEDYMEPISHNHOG-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccc2ccccc2c1 409039409 WMIKXPRYSBOKTQ-ITYLOYPMSA-N 494.616 6.422 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccc(F)cc3)N(C)C2=S)cc1 409050387 VGBCHHQMXQRBNI-KQWNVCNZSA-N 462.546 5.408 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1OCc1ccc(Br)cc1 409109583 HRPYEDZNWWAIDP-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409110108 RKTSDKINYPSONC-KDURUIRLSA-N 497.730 6.207 0 40 JKAB CCc1ccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 409121296 XVVAOVSLXIPGMI-UHFFFAOYSA-N 465.218 7.509 0 40 JKAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)C(C)C)cc1 409164136 CXFMNMORQATYSR-QHCPKHFHSA-N 479.650 5.105 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)Oc1ccccc1Cl 409168604 MTASXTFJHZGCSI-OAHLLOKOSA-N 460.987 5.139 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 409177173 CRPLMNKCUHEXHK-YIXHJXPBSA-N 477.369 5.455 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 409211968 PKMSWJUYAUQVMI-DEDYPNTBSA-N 459.951 5.299 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409266864 YTWQUZSATHTUAN-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 409312190 DTHOFSUPZCKCQC-UHFFFAOYSA-N 471.312 5.106 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(c3ccc(C)cc3)N2[C@@H]1c1ccccc1 409333362 GOKBQFHVBJZHCF-AREMUKBSSA-N 452.579 6.428 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cc2cc(Br)ccc2o1 409344048 IPNDBJRJFRURKK-UHFFFAOYSA-N 485.407 5.821 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409364252 WMFOTRNCWXVRNN-QGZVFWFLSA-N 486.041 5.098 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OC)c1OCc1ccccc1Cl 409378442 PGDBRZIMTPPAKM-NRFANRHFSA-N 470.978 5.695 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(C(C)C)ccc2OCC(=O)O)cc1-c1ccc(Cl)cc1 585264735 KPDURKFRACMXOL-UHFFFAOYSA-N 490.987 6.514 0 40 JKAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3cccc(OCCCn4cc(C)cn4)c3)CC2)c1 585272148 QCAHIQJYUFGSSK-UHFFFAOYSA-N 484.040 5.028 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C/c2cc(C(C)C)c(OC)cc2C)C(=O)O)n[nH]1 1526043312 DBHQJAMKFWZZSJ-KEBDBYFISA-N 473.982 5.792 0 40 JKAB CCCCCCc1ccc(C(=O)N2CCCCCCCCN(C(=O)COC)c3ccccc3C2)cc1 2037884850 AFSFEABAUAGRAT-UHFFFAOYSA-N 492.704 6.785 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccnc2Oc2ccc(C(C)(C)C)cc2)CC1 643616 LURMWNPTUURFEP-UHFFFAOYSA-N 464.009 6.096 0 40 JKAB O=C(c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl)N1CCCc2ccccc21 659335 QSNMCRGVSDPHGK-UHFFFAOYSA-N 474.845 5.801 0 40 JKAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 906800 YKNZFFRLIBGVGA-UHFFFAOYSA-N 470.813 5.601 0 40 JKAB CCOc1ccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1 920116 HOZLREMLYVGCNG-UHFFFAOYSA-N 491.491 5.411 0 40 JKAB Cc1nc2ccc(NC(=O)Nc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1 930721 CHJVBHIHQJDCCY-UHFFFAOYSA-N 460.537 6.064 0 40 JKAB COc1cccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2cccc(C)c2C)c1 1329454 OKAGRLLROZFUTR-UHFFFAOYSA-N 491.592 5.375 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(c2cc(-c3cccc(C(F)(F)F)c3)[nH]n2)CC1 1395403 HHXYRMOAGHJFHE-UHFFFAOYSA-N 499.942 5.326 0 40 JKAB O=C(c1ccco1)N(C(=O)c1ccco1)c1ncnc2oc(-c3ccco3)c(-c3ccco3)c12 1424436 OYHNAPZBBMXPAM-UHFFFAOYSA-N 455.382 5.416 0 40 JKAB Cc1oc2cc(OC(=O)c3cccs3)ccc2c(=O)c1Oc1ccccc1Br 1448061 RHFRMPDULXGAAJ-UHFFFAOYSA-N 457.301 5.937 0 40 JKAB biogenic Cc1cccc(OC(=O)C2CCC(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)CC2)c1 1458763 WGTNOHNWRXCUPX-YXVYPNOVSA-N 491.587 5.351 0 40 JKAB OC(c1ccccc1)(c1ccccc1)[C@H]1C(=C(c2ccccc2)c2ccccc2)[C@@H]1c1ccccc1 1707169 YGIYAGKALZVPEZ-UZNNEEJFSA-N 464.608 7.838 0 40 JKAB CC(C)c1nc2sc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc3c2c2c1CCCC2 1837065 GTPBWNICPMLEQJ-UHFFFAOYSA-N 478.665 7.449 0 40 JKAB Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)cc3n2)cc1 2052213 IKMXCTIBAJOXPQ-UHFFFAOYSA-N 491.620 5.682 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 2079102 UTXNRUDPUGSDON-UHFFFAOYSA-N 488.543 6.255 0 40 JKAB Clc1ccc(OCc2ccccc2Cl)c(CNc2ccc(Oc3ccccc3)cc2)c1 2093834 UODFEUWTIUVNFL-UHFFFAOYSA-N 450.365 7.977 0 40 JKAB Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccc(OC4CCCC4)cc2)Nc2ccccc2-3)cc1 2103870 NKFZWYVTPUDQGN-HHHXNRCGSA-N 496.636 6.964 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)cc2Cl)cc1 2128475 MRSBWEHOFHLJIZ-UHFFFAOYSA-N 456.398 6.466 0 40 JKAB O=C(Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 2137345 FYRJVOCKEOBMGM-UHFFFAOYSA-N 483.742 6.893 0 40 JKAB O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1Cc1ccc(F)cc1)Nc1ccc(Cl)cc1 2210581 IXERWJIDGAKEAG-QFIPXVFZSA-N 481.980 5.006 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccccc3F)sc2c1 2214602 KRALILBIWWDGRW-HSZRJFAPSA-N 470.525 6.415 0 40 JKAB CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3CCc4ccccc4C3)c2cc1OC 2222404 UOEAWBSBOMKUTB-UHFFFAOYSA-N 471.557 5.284 0 40 JKAB Cc1nn2c(SCc3ccccc3Cl)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 2231910 GMEMLVNOEWRJNY-UHFFFAOYSA-N 456.442 7.601 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccccc2F)cc1 2241419 ZGHUACKLHIMANU-UHFFFAOYSA-N 462.550 5.430 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2c[nH]c3ccccc23)N1c1ccc(N(C)C)cc1 2294428 YKYOOBJQYNZNIL-SANMLTNESA-N 487.991 5.789 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2cc(C)ccc2C(C)C)cc1 2412423 GJSTYIDRLPVNPK-UHFFFAOYSA-N 484.640 7.143 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccccc2C(C)C)cc1 2416209 BOWKGTFADHPKGV-UHFFFAOYSA-N 470.613 6.835 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCCCC4)c(Cl)c3N2)cc1OC 2475895 SYGTWAUQXVWOFG-WMLDXEAASA-N 486.922 5.230 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCC(=O)c1ccc2c(c1)-c1ccccc1C2 2625222 DLUNURIKMRFDQO-NDEPHWFRSA-N 475.544 5.545 0 40 JKAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)cc1 2645048 RJRSIKVTCBDMAB-INIZCTEOSA-N 480.540 5.018 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)nc3c2Cc2cc(C)ccc2O3)cc1 2688051 PIYDVMASOJRBNV-UHFFFAOYSA-N 499.592 5.897 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2C)c2ccccc23)cc1C 2693320 DUKXUKIZYKKYLW-UHFFFAOYSA-N 457.559 5.088 0 40 JKAB Cc1ccc(Nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2S(=O)(=O)c2ccccc2)c(C)c1 2699177 RDEXSQNCNZKXSX-UHFFFAOYSA-N 497.041 6.408 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc32)cc1 2714402 RREPWUVDASTINA-UHFFFAOYSA-N 480.015 6.376 0 40 JKAB Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2739955 MSCQNSBIGFLAPZ-UHFFFAOYSA-N 475.297 7.788 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(N)=O)C1 2753047 VVSGGIALZQMNTG-CQSZACIVSA-N 461.612 5.891 0 40 JKAB CC(=O)Oc1ccc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)cc2)cc1 3214476 NMGCCNCLJDZDRY-UHFFFAOYSA-N 482.502 6.540 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 3656489 BWEWVRKKHADGFN-RUZDIDTESA-N 473.500 5.127 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4ccc(F)cc4)ncnc32)cc1 3658774 PBWDCQPFRPBYRN-UHFFFAOYSA-N 455.558 6.918 0 40 JKAB CC[C@H](C)c1ccc(OP(=O)(C[C@@H](C)CC(C)(C)C)Oc2ccc([C@@H](C)CC)cc2)cc1 4777474 KGXPQRURDKBFNI-VABKMULXSA-N 458.623 9.437 0 40 JKAB COC(=O)CC[C@H]1[C@@]2(C)CC[C@@]3(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]3(C)[C@H]2CC[C@@]1(C)C(C)=O 5742650 DGXAVHZYUWXIIE-MHMLHVILSA-N 472.754 8.000 0 40 JKAB COc1ccc(C(=O)N(Cc2ccco2)[C@H](C(=O)NCCC(C)C)c2ccc(Cl)cc2)cc1OC 6134455 UOOLESRJUDRNPS-VWLOTQADSA-N 499.007 5.496 0 40 JKAB CCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC[C@@H](C(C)(C)C)C3 8432522 VVMFPBJGVQIJFO-GOSISDBHSA-N 454.705 7.189 0 40 JKAB O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1 8454087 WFJIRPKLZJKNJA-MOSHPQCFSA-N 482.717 5.666 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)cc4C)sc3c2)cc1 8673949 XLTHQYQIEAGVPP-UHFFFAOYSA-N 491.638 5.970 0 40 JKAB COc1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)Cc3ccccc3)CCCC2)c(OC)c1 8694454 SLGOXZGDIJFNRM-UHFFFAOYSA-N 472.585 5.227 0 40 JKAB C[C@H](c1nnc(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 8747104 UDFVNYLJSZVULS-UZUQRXQVSA-N 493.583 5.640 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3cccc(C)c3)CC2=O)cc1 8752532 ZIUUZYALSQMYHX-OAQYLSRUSA-N 455.558 5.343 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)nc2ccccc21 8755756 JAPDQNCVCXZMQV-HXUWFJFHSA-N 490.003 5.996 0 40 JKAB COc1cccc(Nc2sc(C(=O)c3ccc(C)cc3)c(N)c2S(=O)(=O)c2ccc(C)cc2)c1 8756846 WHHWZVWLTMQVBG-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(c2ccc(F)c(F)c2)C4)cc1OC 8765251 QORVUNBCJJMXTC-UHFFFAOYSA-N 451.425 5.112 0 40 JKAB biogenic Cc1ccc([C@H]2CN3C(=O)CN(CCCc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789316 HKNVWQBJMFUEBE-NJHZRGNWSA-N 477.608 5.141 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1F)c1ccc(Cl)cc1 8810078 RHXRNWNKMSHUMO-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Cc4c(C)n[nH]c4C)cc3)o2)cc1Cl 8832829 BOTKLSYYGRKRCQ-UHFFFAOYSA-N 479.005 5.966 0 40 JKAB COc1ccc(N(C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1 8834303 OWGZAARIUQDJEK-UHFFFAOYSA-N 480.767 5.147 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCCCC3)sc3c2CC[C@@H](C)C3)cc1 8918721 CODSHKDVJHNCOD-GOSISDBHSA-N 469.651 5.338 0 40 JKAB CCC(=O)N(CC[C@@]1(c2ccccc2OC)CCO[C@@H](C(C)C)C1)Cc1ccc(OC(C)C)cc1 9033839 YXXOGRSJPNKHOX-PQHLKRTFSA-N 481.677 6.384 0 40 JKAB biogenic Cc1cccc(OCC(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1C 9071688 RUICAFJLURIYMQ-UHFFFAOYSA-N 467.319 5.597 0 40 JKAB CCCCN1C(=O)N(c2cccc3ccccc23)[C@H](N(O)C(=O)Nc2cccc3ccccc23)C1(C)C 9144962 SPIBSTUPBCBKBK-HHHXNRCGSA-N 496.611 7.063 0 40 JKAB CCOc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(CC)cc3)n2)cc1 9185130 HSHWCMGPIFLPAM-UHFFFAOYSA-N 484.585 5.633 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc(Br)c2)cc1OC 9191730 LVFRZAGWOFTRND-HYBUGGRVSA-N 465.347 5.709 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(F)cc2)c1C 9208561 OYZDXTUEDCETMQ-PKOBYXMFSA-N 497.640 5.464 0 40 JKAB COc1cccc(NCc2nnc(S[C@@H](C)c3nnc(-c4cccs4)o3)n2C2CCCCC2)c1 9209157 SBTIJFMVHDYSDX-INIZCTEOSA-N 496.662 6.369 0 40 JKAB O=C(Nc1cc2c(cc1Br)OCCO2)c1ccccc1SCc1ccccc1F 9223408 NIKKXUFAJXGFST-UHFFFAOYSA-N 474.351 5.904 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3sc4c(c23)CC(C)(C)OC4)c(C)c1 9272420 ZTDPPSNFEHREAX-UHFFFAOYSA-N 489.666 6.557 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)C[C@H](C)c2ccccc2)c1 9283119 LGFVBBZZCWVNHE-IBGZPJMESA-N 452.576 5.043 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 9295692 GWOUCXNGFSSLMS-IWIPYMOSSA-N 479.985 6.554 0 40 JKAB Clc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)c(Cl)c1 9462954 FKGZBCVBHMNLPF-FXAWDEMLSA-N 454.140 7.136 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)NCCc1cccs1 9468946 RMRUBYLTJUWPIS-UHFFFAOYSA-N 469.035 5.024 0 40 JKAB Cc1cc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c(C)n1C[C@@H]1CCCO1 9534254 QWSKFABWIPBIRC-SFHVURJKSA-N 479.627 5.224 0 40 JKAB Cc1ccccc1OCc1nnc(S[C@@H](C(=O)N(C)C)c2ccccc2)n1-c1ccccc1 9671265 ZJKITORFBSTPAS-XMMPIXPASA-N 458.587 5.076 0 40 JKAB COc1cccc(-n2cnnc2SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)c1 9789696 YRMSVCMMXYETHW-QFIPXVFZSA-N 474.611 5.248 0 40 JKAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 9873847 IBYVMOXBABWOJW-MUUNZHRXSA-N 465.509 5.038 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1 9948839 GVVHYEDDIXKJLK-UHFFFAOYSA-N 482.005 5.056 0 40 JKAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CSc1nc2cc(Cl)ccc2s1 9965147 YOVLFXPUXKIJSD-UHFFFAOYSA-N 493.441 6.182 0 40 JKAB O=C(Nc1c(C(=O)Nc2cccc(Cl)c2)oc2ccccc12)c1cc(-c2ccccc2)on1 10232771 NVADCLYEJYYPLE-UHFFFAOYSA-N 457.873 6.246 0 40 JKAB COc1cccc(-n2ccnc2SCc2csc(CC(=O)Nc3cc(C)ccc3C)n2)c1 12604319 QJFVXYUAXMMVLU-UHFFFAOYSA-N 464.616 5.428 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(COC(=O)c3cnc4ccccc4c3C(F)(F)F)cs2)cc1 12846078 YJXWZNZPSQZDFV-UHFFFAOYSA-N 499.514 6.314 0 40 JKAB COc1ccccc1[C@H]1CN2C(=O)N(c3ccccc3F)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12874977 IWSCNXUEWXOIMF-CLYVBNDRSA-N 455.489 5.145 0 40 JKAB biogenic COc1ccc(NC(=O)COc2ccccc2C(=O)N[C@@H]2CCSc3ccccc32)cc1Cl 13028609 RKVWYORFDZWBBX-HXUWFJFHSA-N 482.989 5.333 0 40 JKAB C[C@H]1Sc2ccc(C(=O)NC[C@H](c3ccccc3Cl)c3c[nH]c4ccccc34)cc2NC1=O 13060451 JHKIBUCZKNKAKI-DNVCBOLYSA-N 476.001 5.816 0 40 JKAB Cc1ccc(/N=c2\scc(-c3ccc(O)c(C(N)=O)c3)n2CCCc2ccccc2)cc1Cl 13096523 SHLKDBACKUGHPW-WCTVFOPTSA-N 478.017 5.848 0 40 JKAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)c3cccc(Cl)c3)n2Cc2ccco2)c1 13117995 QZROBSHXSPZHTJ-HNNXBMFYSA-N 453.951 5.612 0 40 JKAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C(=O)N(C)Cc1ccccc1 13138348 NOXWRRQKLJZBQM-KRWDZBQOSA-N 481.687 5.591 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 13498499 AZOCJJDMZSZYJA-VWLOTQADSA-N 490.627 5.507 0 40 JKAB Cc1ccccc1C(=O)N1CCc2cc(-c3csc(NC(=O)c4ccc5ccccc5c4)n3)ccc21 13564937 RDXKNMCGFCWACJ-UHFFFAOYSA-N 489.600 6.727 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)COc2ccc3ccccc3c2)c1 13593635 GOKPYWXTNKSFGL-RFYMFKDESA-N 475.585 5.131 0 40 JKAB CCCCn1c(-c2cccc(S(=O)(=O)N3CCCCCC3)c2)cs/c1=N\c1ccccc1 13778904 SXHNCTMBZAERJB-QPLCGJKRSA-N 469.676 5.814 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1nc(-c2ccc(Cl)cc2)cs1 14278133 PGQFZBXYNXDZIZ-JXMROGBWSA-N 475.784 7.682 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1Cl 14291044 JFMROAKAWUNREJ-UHFFFAOYSA-N 484.427 5.967 0 40 JKAB O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccccc1Sc1ccc(Cl)cc1 15587433 VCPLASPYOKMMOM-UHFFFAOYSA-N 464.930 5.128 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccc(F)cc1 15783670 CAWFBIMXEDFTTE-DHIUTWEWSA-N 486.572 5.177 0 40 JKAB Cc1cccc(CSc2ncc(Sc3ccc(Cl)cc3)c(C(=O)Nc3ncc(C)s3)n2)c1 15860647 LDSCTJROEUTYAY-UHFFFAOYSA-N 499.086 6.899 0 40 JKAB COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccc(Oc3ccc(Cl)cc3)c2)cc1 15911634 CKBBRAROTOQMHY-HSZRJFAPSA-N 463.921 5.408 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC(C)C 16575349 ZBJBTCXYGIBRPW-JAIQZWGSSA-N 476.392 5.729 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(OC)c(Br)c4)c3)nc2c1 16610787 KLGLQURXWANKMK-HNNXBMFYSA-N 479.374 7.032 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)c1 16693189 LSYASMKBTCHVHB-UHFFFAOYSA-N 492.420 5.107 0 40 JKAB CCOC(=O)Nc1ccc2c(COC(=O)c3cccc(OCc4csc(C)n4)c3)cc(=O)oc2c1 17737384 GCEDXOOBEQNOHL-UHFFFAOYSA-N 494.525 5.062 0 40 JKAB Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3cccs3)c(=O)[nH]c2c1 19973037 GXCUZWQKHGHJLI-RUZDIDTESA-N 498.656 5.431 0 40 JKAB C[C@H](NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 20011771 DPRZGKCVBRCFFD-INIZCTEOSA-N 495.403 5.201 0 40 JKAB Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](c4ccccc4)C(=O)N23)cc1C 21052952 ZGWOCMFSEAEYEF-QHCPKHFHSA-N 454.555 5.007 0 40 JKAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](c1ccccc1)C3)NCCc1ccc(Cl)cc1 21882460 QVVFYDUDNIATES-LJQANCHMSA-N 492.044 5.202 0 40 JKAB CCc1ccc(N2C(=O)C3=C(C2=O)[C@@H](c2ccc(C(C)C)cc2)Nc2ccccc2S3)cc1 22536636 RWHAMOKATOEQNO-RUZDIDTESA-N 454.595 6.459 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1C 22537649 STTFUJUCAOHUBL-PKTZIBPZSA-N 478.658 5.461 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c1 22564591 XAZVWSWVNRJXHO-UHFFFAOYSA-N 457.599 6.536 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)c(OC)c1 23956993 SROOSSZXVDBBFX-ZJSXRUAMSA-N 465.347 5.709 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610728 XFGNUTRKHHUQRX-UHFFFAOYSA-N 485.005 5.313 0 40 JKAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccccc1OCc1ccc(Cl)cc1 24776786 AKTJZBZXHBHUCH-UHFFFAOYSA-N 496.394 6.675 0 40 JKAB Cc1ccc(-c2cn3c(C(=O)Nc4ccccc4)c(-c4ccc5c(c4)CCCC5)c4c3n2CCCC4)cc1 27300096 CATPHWXNWIKUJX-UHFFFAOYSA-N 499.658 7.851 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccc(C)cc3C)N(c3ccccc3C)C2=O)cc1 27525508 AZJNJFRVECJJMP-LFVJCYFKSA-N 485.609 5.736 0 40 JKAB Cc1ccc(Sc2nc3cc(C)ccc3cc2/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc1 27572884 SSRFAZSDFDWZGE-BUVRLJJBSA-N 470.981 7.001 0 40 JKAB Cc1c(C(=O)NC[C@@H](c2ccc(C(C)C)cc2)N2CCOCC2)oc2cc(Br)ccc12 28291645 LJIUQJXCTHDXCM-QFIPXVFZSA-N 485.422 5.430 0 40 JKAB Cc1ccccc1NC(=O)COc1nc(CN2CCCCC2)nc2scc(-c3cccs3)c12 28616780 DVRBGIMQWWVEPK-UHFFFAOYSA-N 478.643 5.732 0 40 JKAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 30752975 XLOONERMDIASJR-AREMUKBSSA-N 490.581 5.445 0 40 JKAB C=Cc1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC(C)C)cc2)cc1 33058615 VBYLJDFAIPKYCQ-UHFFFAOYSA-N 469.610 5.518 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 33665271 HOSPZAQWTFQBQX-VLCRHTCISA-N 450.608 5.425 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1NS(=O)(=O)c1ccc(F)cc1 36329844 GTBKEGPOHUAORK-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB CCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)[C@H](CC)Oc3ccccc3)nc2s1 41085594 RCDBZRHVGARQFQ-FQEVSTJZSA-N 494.642 5.192 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3nc(C)cs3)n2-c2ccccc2C)cc1 44086747 GCYRDCWHYRWXBW-UHFFFAOYSA-N 450.589 5.352 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44903454 PKBUYINDNCKNQV-INIZCTEOSA-N 489.852 5.260 0 40 JKAB CCc1ccc(-c2cc3c(=O)[nH]nc(SCc4nc(-c5ccc(Cl)cc5)oc4C)n3n2)cc1 45972070 IVNSOAVCJWRXCG-UHFFFAOYSA-N 477.977 5.556 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1 57315603 PIOLUOJDKANQPT-BMRADRMJSA-N 465.534 6.281 0 40 JKAB COc1ccc(CC(=O)Nc2cc(C)nn2-c2cc(C(F)(F)F)ccc2Cl)cc1OC 58582582 MTRCYDNTUOBBBY-UHFFFAOYSA-N 453.848 5.051 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)cc1 67216639 ZIZBYLDBXZVPSA-UHFFFAOYSA-N 484.046 6.174 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(C)c1C 67217311 GQWWQHPZGABLBA-UHFFFAOYSA-N 486.018 5.457 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(-c3ccccc3)c[nH]c2c1=O 67239964 FBVCXOYMFZQCCF-UHFFFAOYSA-N 472.492 5.161 0 40 JKAB COc1cc(NC(=O)c2cc3c(s2)-c2ccccc2CC3)c(C(=O)N2CCCCC2)cc1OC 69978688 QACJYKIRLWZCPV-UHFFFAOYSA-N 476.598 5.409 0 40 JKAB COc1c(C(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc2ccccc2c1Br 72229894 FUEKVNFTYCPBLT-QHCPKHFHSA-N 496.788 6.598 0 40 JKAB O=C(COc1cccc(OCc2ccccc2)c1)Nc1ccc(Cl)cc1[C@H](O)c1ccccc1 72230089 HDCFWRZSYBPAKK-MUUNZHRXSA-N 473.956 6.018 0 40 JKAB CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(c1ccc(O)cc1)C2=O 98087112 BVNDGYRBJSPAEJ-UHFFFAOYSA-N 454.507 5.456 0 40 JKAB O=C1/C(=C/Nc2ccc(Br)cc2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 102944966 SVTSNAQSZLQXOD-QGOAFFKASA-N 487.275 6.108 0 40 JKAB O=C1S/C(=C\c2ccc(I)o2)C(=O)N1Cc1c(Cl)cccc1Cl 106714236 HDRNDRURYOJQCU-SDQBBNPISA-N 480.110 5.428 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 107636670 HUJDRDLMYIPBEK-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)c3nnc(-c4cccs4)o3)n2[C@@H]2CCCC[C@H]2C)cc1 108954228 ACDJJPTZRIPBGW-GPMSIDNRSA-N 481.647 6.670 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(CC)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 113933552 AXVLXDDJWCMSGC-UHFFFAOYSA-N 472.994 5.135 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 222701664 MJRXKZNQRJFIFD-OAQYLSRUSA-N 451.394 5.013 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1C 222750529 KDBPFECIZQAWKR-HHHXNRCGSA-N 490.619 5.234 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1OCC 222776041 PYWFCDFBJJFMRZ-NRFANRHFSA-N 468.638 5.057 0 40 JKAB CCOc1ccc(N(Cc2ccc(C(=O)NCc3ccc4ccccc4c3)cc2)S(C)(=O)=O)cc1 222812480 WDSGWDASMHHXEB-UHFFFAOYSA-N 488.609 5.135 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CC(c1ccccc1)c1ccccc1 223022425 VAMZHVDZCITXAP-HXUWFJFHSA-N 493.445 5.525 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 223130196 MMDUVOZKUQBHGF-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 223131345 MMHACRBTBHJAQZ-DEOSSOPVSA-N 499.438 5.457 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 223227833 RBTJAJMEFIYXJI-SANMLTNESA-N 495.088 5.907 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(C)cc1 223319018 QJKYPPVRYCJFPW-SANMLTNESA-N 495.088 5.658 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 223536337 BZGGQRGRTDNALV-RXFWQSSRSA-N 497.010 5.413 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 223633437 YENBVJNYSRHZAN-JOCHJYFZSA-N 495.060 5.443 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224072087 UYAAQMLLDWOBHJ-HSZRJFAPSA-N 495.516 5.993 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 224100054 XESRIBCTDVIZIV-MUUNZHRXSA-N 488.697 5.785 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(CC)cc1 224147407 OCMMENDRSJTJQT-LJAQVGFWSA-N 470.657 5.656 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1Cl 224238450 LJWAEHVLDNLZSH-AREMUKBSSA-N 497.466 6.092 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)c1 224287727 UJTPPDXGCBNSTL-CLJLJLNGSA-N 483.593 5.922 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 224322185 REUNCUCCKDYJCF-RUZDIDTESA-N 481.011 5.576 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 224362023 HFYDNQTZRNNBFV-MHZLTWQESA-N 460.593 5.151 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 224439191 JDXJNIVWJNAZIU-HXUWFJFHSA-N 453.435 5.337 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1cc(C)cc(C)c1 224538568 LBCQWGPUGWYPIY-UHFFFAOYSA-N 465.593 6.801 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 224620756 APUFFFVEJQTBFL-HSZRJFAPSA-N 459.030 5.224 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)cc2)S(C)(=O)=O)c1 224658994 SULZKWBUGODSEP-UHFFFAOYSA-N 498.604 6.421 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1c(F)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)C 224793763 ZCOOQFAADDWLLD-AREMUKBSSA-N 481.011 5.495 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224795674 KABCYCFUMLIGBO-MUUNZHRXSA-N 488.697 5.701 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)c(OC)c1 224819003 PFFKUADOXKXFIC-JWQCQUIFSA-N 492.000 6.189 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224846097 BKJFVLVIAOIFLT-HXUWFJFHSA-N 456.627 5.234 0 40 JKAB C[C@@H](CNC(=O)c1ccc(CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1)c1ccccc1 224899127 YTQFONNSBXIESZ-KRWDZBQOSA-N 491.440 5.493 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(OCc4ccccc4)cc3)o2)c1 224901181 YTPFBSMZJJBBKL-UHFFFAOYSA-N 476.532 6.849 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 224921352 HOYNAXUIUWWPCW-DEOSSOPVSA-N 499.438 5.537 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)cc1Cl 224950884 LVGNDEYENWQXBS-YADHBBJMSA-N 496.061 5.785 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 225136554 WAILSPHWXACPAY-IAGOWNOFSA-N 467.462 5.808 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 225152074 RPSNESZWLFMWLT-GOSISDBHSA-N 477.045 5.579 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 225171640 ZBWYKPZCDHZHCB-HUUCEWRRSA-N 471.812 5.358 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)cc1NC(C)=O 225324743 VIKFYGWJJVMOQO-RRPNLBNLSA-N 497.624 5.325 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1)c1ccc(OC)c(C)c1 225429627 RSZZIRJHQRJVNF-RUZDIDTESA-N 480.630 5.159 0 40 JKAB Cc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3CCc3ccccc3)n2)cc1 225530589 LZBPPOIRIWFXCH-UHFFFAOYSA-N 454.555 5.290 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1 225580192 VYXXASSHKUUMLX-UHFFFAOYSA-N 457.014 5.282 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 225596689 AAOQXTLALJJSLH-VWLOTQADSA-N 481.061 5.268 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225659528 FREPALPYTJZPGJ-CYFREDJKSA-N 456.602 5.224 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225986517 WGKQLEVFGAQFID-KDURUIRLSA-N 486.129 6.109 0 40 JKAB COc1ccc([C@@H]2CC(c3c(-c4ccccc4)c4ccc(C)cc4[nH]c3=O)=NN2C(C)=O)c(OC)c1 226780207 VYSYUQJDENORQZ-VWLOTQADSA-N 481.552 5.218 0 40 JKAB O=C(/C=C/c1ccccc1)Oc1c(Br)cc(Br)cc1/C=C/[N+](=O)[O-] 408537263 UUXGXPBZLXWYNC-BLHCBFLLSA-N 453.086 5.078 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c2ccccc2)cc1 408564366 CLDFIHWWDHFMLB-NLRVBDNBSA-N 463.537 5.200 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(CSc2ccc(Cl)cc2)cc1 408573896 DWPSTEYWZGRZOV-UHFFFAOYSA-N 456.316 7.557 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1 408574581 SELSHBGGKCWHEZ-BMRADRMJSA-N 495.629 6.427 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(F)c(Cl)c1 408615521 BIPBJIYFYDFZIM-UHFFFAOYSA-N 491.028 5.352 0 40 JKAB Cc1cc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc(C)c1Br 408647859 XQDKOUZFAZCOHJ-LBPRGKRZSA-N 456.167 5.364 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(Cl)cc3)sc2c1 408748384 ACQKZGQYUZQSKU-AFHBHXEDSA-N 452.988 5.554 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(F)cc3)sc2c1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 408749868 JRGHTCPIFTZSSL-WZBLMQSHSA-N 454.548 5.189 0 40 JKAB COc1ccc(/C=C2\N=C(c3sc4c(Cl)c(OC)ccc4c3Cl)OC2=O)cc1OC 408964493 RUFUGJAGCJQFNN-WQLSENKSSA-N 464.326 5.578 0 40 JKAB Oc1nc(-c2ccc(OCc3cccc4ccccc34)cc2)nc2sc3c(c12)CCCCCC3 408986759 DKLFXNNGLYAXIB-UHFFFAOYSA-N 466.606 7.455 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3cccc(F)c3)c(Cl)c2)C(=O)N1CCc1ccccc1 409005077 DFXWEAMMPHVHCJ-HAHDFKILSA-N 467.949 6.337 0 40 JKAB C[C@@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1)c1ccccc1 409005109 DKDYKMKPIMFITF-CHWSQXEVSA-N 452.363 5.486 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OCC 409007478 QMDOYKSEAPCSBH-MOSHPQCFSA-N 476.392 5.526 0 40 JKAB CCc1sc2nc(SCc3cccc4ccccc34)n(-c3ccc(C)cc3)c(=O)c2c1C 409109578 HOYWCFVOJBEVJM-UHFFFAOYSA-N 456.636 7.072 0 40 JKAB CCOc1cc(CNc2ccccc2CC)cc(Br)c1OCc1cccc(Cl)c1 409111757 CPAHGZBPLRCNJK-UHFFFAOYSA-N 474.826 7.255 0 40 JKAB CCCc1sc2nc(SCCOc3ccccc3)n(-c3ccc(F)cc3)c(=O)c2c1C 409112294 LBUYETMXVOFZIJ-UHFFFAOYSA-N 454.592 6.018 0 40 JKAB Cc1ccc(NC(=O)COc2ccccc2/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1 409130934 OKQMCHZDPDMKKX-XIEYBQDHSA-N 486.593 5.682 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OCC(C)C 409177876 ISILCVDNEYTLPX-QRVIBDJDSA-N 482.602 5.412 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 409181618 DGCRKUFKIUHQPF-ZKKFKWFVSA-N 494.772 5.252 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)c1 409230721 FTGMDEYABVULMC-ZVHZXABRSA-N 455.945 5.744 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409254033 CWPKDBSYWWXKHC-UHFFFAOYSA-N 497.433 6.403 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409350974 VKRDRAXTCSSBNS-OAQYLSRUSA-N 486.041 5.118 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367019 AGZXRENOBYNGOO-UHFFFAOYSA-N 492.685 6.092 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 409410290 MDGNSJGMCDOWOO-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB O=c1cc(-c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)O3)oc2cc(O)cc(O)c12 504485634 LXZNQTVZNYMKOZ-UHFFFAOYSA-N 450.446 5.544 0 40 JKAB in-vitro Cc1ccc(C(=O)N2CCOCCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C2)cn1 643568315 XTKQGCDKDUEUKN-UHFFFAOYSA-N 479.580 5.094 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)CCC(F)(F)F)CC2)C1 643570613 LAEXNPUDWNPFEF-UHFFFAOYSA-N 468.604 5.845 0 40 JKAB O=C(CN1CCCCCCOc2ccccc2Oc2ncccc2C1)NCCc1c[nH]c2ccccc12 643576670 FMBKLMNYOMSJFK-UHFFFAOYSA-N 498.627 5.469 0 40 JKAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1 645513 TWKAHLQGHMRSCJ-RUZDIDTESA-N 481.556 5.280 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccc(C)cc2)cc1 654675 LDLGRHJMZOBJHY-UHFFFAOYSA-N 474.582 5.381 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)c(Cl)c3N2)cc1 675263 JXJWWDOCIQRZSZ-QZTJIDSGSA-N 462.903 5.777 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F 866528 CKGQZXSHRSHUNI-ZFWWWQNUSA-N 476.402 5.756 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2CCc2ccccc2)cc1 1223708 NZFIXDGEOAYSKT-UHFFFAOYSA-N 474.586 5.023 0 40 JKAB C[C@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)N5CCc6ccccc6C5)nnc4c23)C1 1339672 CESSLSMXTATHKV-HNNXBMFYSA-N 489.670 5.018 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccco2)N(C(=O)Cc2cccs2)c2ccc(C)cc2C)cc1 1353954 GZSXLAQKZBYAOG-HHHXNRCGSA-N 488.609 5.600 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccc(C)cc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 1354057 KKHYXDLGUIYUSH-HHHXNRCGSA-N 488.609 5.287 0 40 JKAB COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3sc4ccccc4c3Cl)c(=O)[nH]c2c1 1366646 YITLTDMANNUKJO-GOSISDBHSA-N 482.989 5.226 0 40 JKAB Cc1nc2c(cc1NC(=O)Nc1cccc(Cl)c1)nc(C)n2Cc1ccc(Br)cc1 1372440 ORBPLSNNUWAAKV-UHFFFAOYSA-N 484.785 6.156 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N(CCC1=CCCCC1)C(=O)c1ccco1 1382698 PTDKYDZXPIMGNM-DEOSSOPVSA-N 454.998 6.066 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1 1386064 LAHPFEAYPMRCSZ-UHFFFAOYSA-N 493.429 5.490 0 40 JKAB COc1ccc(OC)c(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)c1 1426162 JZEVZNZDWWLFRB-UHFFFAOYSA-N 492.959 5.499 0 40 JKAB O=C(NCc1ccncc1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 1464634 ZRWPXIOMEODOFE-NLRVBDNBSA-N 483.955 5.615 0 40 JKAB CC12CN(Cc3ccc(Br)cc3)CC(C)(CN(Cc3ccc(Br)cc3)C1)C2 1788191 HHRVGZOFJQOMLV-UHFFFAOYSA-N 492.299 5.946 0 40 JKAB C[C@H]1[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H](C)C1(O)Cc1ccccc1Cl 1818985 DOEPBBBBSKBRKS-IALYRSQISA-N 474.859 7.278 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 2050893 CFDCMARWXVHJIT-UHFFFAOYSA-N 483.738 7.967 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4ccc(OCC)cc4)cc3)cc2)cc1 2069586 YOOXJYLNAODATK-UHFFFAOYSA-N 480.564 6.656 0 40 JKAB CCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COc1ccccc1Cl 2088799 VIRORSZLXJCQML-UHFFFAOYSA-N 464.370 6.306 0 40 JKAB Cc1cc(C)c(OCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(C)c1 2236204 AVBWVFXWDOOPSJ-UHFFFAOYSA-N 461.005 6.891 0 40 JKAB COc1cccc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 2236771 NTRXCWPREMJQHA-SANMLTNESA-N 499.563 5.224 0 40 JKAB Cc1nc2sc3c(SCC(=O)c4ccc(Cl)cc4)ncnc3c2c2c1COC(C)(C)C2 2261273 LNYIKQBZLLNBSF-UHFFFAOYSA-N 470.019 6.028 0 40 JKAB CC(C)Nc1nc(NC(C)C)nc(SCCOC(=O)Nc2ccc(Cl)cc2Cl)n1 2267385 YAGWUNKJYMTNSD-UHFFFAOYSA-N 459.403 5.160 0 40 JKAB CCC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@H](C(C)(C)C)C3 2271022 YYYXGHNPEBBSIN-KRWDZBQOSA-N 454.661 5.729 0 40 JKAB CCCCCCOC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2385107 RTDXGUMQXQRRRK-UHFFFAOYSA-N 456.468 5.912 0 40 JKAB CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2394992 UVQAEZSNTWTYGJ-JOCHJYFZSA-N 490.006 5.039 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 2399522 YLEYESQSMUSGFE-KRWDZBQOSA-N 478.021 6.227 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1OC 2413062 LIVVQQTUUHGYGP-OAQYLSRUSA-N 496.972 5.759 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(OCc3ccccc3)c2)N1c1ccccn1 2489415 IXZUTVPFYREDAB-AREMUKBSSA-N 460.489 5.517 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2C)c(C)c1 2590995 FUTYHVUBZXRCSP-UHFFFAOYSA-N 457.599 6.670 0 40 JKAB C[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)C1 2606487 RVSIEXVZKBGXIA-OAHLLOKOSA-N 496.057 5.956 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2Cc2ccccc2)cc1 2625211 GRWBFEIDUVJSDL-OALUTQOASA-N 451.640 5.193 0 40 JKAB C[C@H](NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)c1ccccc1 2625471 SVIDYGLMYQZSAN-KRWDZBQOSA-N 463.990 5.068 0 40 JKAB Cc1ccc(-c2csc(/C=C3\SCC(=O)N3CC(=O)Nc3ccccc3Cl)n2)cc1 2646200 CHFGGYUKTVVBTQ-YVNNLAQVSA-N 455.992 5.284 0 40 JKAB CCOc1ccc2nc(SCC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)sc2c1 2674969 RQAHYCBSYYNTFQ-UHFFFAOYSA-N 484.624 5.471 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(Nc4cc(Cl)ccc4OC)ncnc32)cc1 2714708 HTHWHVNWMBVTIZ-UHFFFAOYSA-N 456.933 6.502 0 40 JKAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N(C1CCCCC1)C1CCCCC1 2798920 KNABESWLMCGCFY-UHFFFAOYSA-N 467.557 6.342 0 40 JKAB COC(=O)c1sc2ncn3nc(-c4cccc(COc5cc(C)ccc5C)c4)nc3c2c1C 2804544 VZTWPJYQAJQWTR-UHFFFAOYSA-N 458.543 5.297 0 40 JKAB Cc1ccc2c(c1)[C@H]1NC(=S)N(c3cccc(Cl)c3)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1 2962801 ZTABINYHHIZHAV-FBLLAGFSSA-N 498.435 6.101 0 40 JKAB COC(=O)c1ccc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 3097403 SRXWRDGQTLRCAS-UHFFFAOYSA-N 459.505 6.003 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1sccc1SCc1ccc(Cl)c(Cl)c1 3104163 YHMXCBYMOXIJJY-UHFFFAOYSA-N 473.244 7.362 0 40 JKAB CCN(CC)c1ccc2cc(-c3nc(-c4ccc5c(c4)-c4ccccc4C5)cs3)c(=O)oc2c1 3256025 AAIFIJHQPULVMI-UHFFFAOYSA-N 464.590 7.001 0 40 JKAB COc1cc(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)ccc1OC(C)C 3281914 KKYSIACJUBHORK-UHFFFAOYSA-N 485.989 6.083 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCc4nc5ccccc5s4)c4ccccc4n3)ccc2c1 3350430 HSBDQKOTFCDYSP-UHFFFAOYSA-N 476.557 7.030 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)nnc1-c1cccnc1 3415501 VDUDCFYWXIDQOY-UHFFFAOYSA-N 485.400 5.379 0 40 JKAB O=C(CSc1cccc2cccc(Cl)c12)Nc1cccc(I)c1 3427011 DDSAWTWPYPBXFV-UHFFFAOYSA-N 453.732 5.829 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCCO2 3443281 FUOMTWKUBKFVNE-KRWDZBQOSA-N 470.554 5.096 0 40 JKAB COc1cc(CCC(=O)Nc2cc(Cl)ccc2Sc2ccc(C)cc2C)cc(OC)c1OC 3444956 STEVBOVYBXCSTQ-UHFFFAOYSA-N 486.033 6.705 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N[C@@H](C)c2ccc(F)cc2)n1-c1ccccc1 3495649 SWSIEFUSTVQBLV-KRWDZBQOSA-N 462.550 5.052 0 40 JKAB COc1ccc(N[C@H]2Oc3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2C)OCO4)cc1 5741773 MQCLPRQZBLMVHK-SFLYKWJJSA-N 479.529 5.048 0 40 JKAB O=P1(Nc2ccccc2-c2nc3ccccc3[nH]2)C=C(c2ccccc2)OC(c2ccccc2)=C1 6017255 YEIJSQJDDBDTDV-UHFFFAOYSA-N 475.488 7.947 0 40 JKAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 8430039 SDCXOABJOACFRV-MUUNZHRXSA-N 487.625 5.099 0 40 JKAB C[C@H](C(=O)Oc1ccccc1C(=O)Oc1ccccc1)c1cccc(C(=O)c2ccccc2)c1 8452346 IYGUKXBBAKYZKZ-FQEVSTJZSA-N 450.490 5.846 0 40 JKAB CCN(CC(=O)Nc1c(F)cccc1F)Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 8767304 MHOODWMQLFDHSO-UHFFFAOYSA-N 476.527 5.287 0 40 JKAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)Nc1ccccc1C(=O)NC1CCCC1 8772114 RACCDRQCXBZFLB-UHFFFAOYSA-N 474.508 5.052 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1nc2c(s1)CCCC2)NC12CC3CC(CC(C3)C1)C2 8825975 UZXIPABJNFYIDZ-UHFFFAOYSA-N 481.687 5.451 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(C)cc3O)[nH]n2)c1 8845645 AWHZGKSGZLNBBO-UHFFFAOYSA-N 466.497 5.650 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)ccc3o2)c(Cl)c1 8900131 NDTCUWWTXGINGV-UKTHLTGXSA-N 489.358 8.022 0 40 JKAB O=C(COc1ccc(Br)cc1)N(Cc1ccco1)Cc1c(F)cccc1Cl 8915919 QUZQFFUJAQPIAC-UHFFFAOYSA-N 452.707 5.442 0 40 JKAB COc1c2c(cc3c1[C@@H](C[C@@H](O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)N(C)CC3)OCO2 9186783 RXLGJHRPYZIAAS-NLSFWIRASA-N 465.634 5.590 0 40 JKAB Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)n1 9191873 MJDQBRXSAVDZCF-JOCHJYFZSA-N 465.336 6.170 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c(c2=O)[C@@H]2CCCC[C@H]2S3)cc1 9231990 IBYBHPNBTHMTGA-NHCUHLMSSA-N 493.654 5.412 0 40 JKAB Cn1c(NC(=O)c2ccc(Cl)cc2Cl)c(-c2ccc3c(c2)OCO3)c(=O)c2ccccc21 9327877 JHPUKQOQWSLWEB-UHFFFAOYSA-N 467.308 5.493 0 40 JKAB CCc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1 9427249 GGPPGKJJEJKWJC-JOCHJYFZSA-N 499.036 5.265 0 40 JKAB Cc1cc(N2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)no1 9450491 PWOVXTLPXPDWNY-IBGZPJMESA-N 475.715 6.108 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)c2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)c(C)c1 9587316 GBBDAIJKZHOUOR-UHFFFAOYSA-N 492.531 5.361 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1)C12CC3CC(CC(C3)C1)C2 9630610 UCDUHGQWPYPGAI-MBBDBFLNSA-N 476.646 5.400 0 40 JKAB O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1c(Cl)cccc1C(F)(F)F 9633135 XOJPLFXPQXAJPH-UHFFFAOYSA-N 450.844 5.514 0 40 JKAB CCOc1cc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)cc(OCC)c1OCC 9636649 RBPSCDVKJSZNEY-UHFFFAOYSA-N 467.566 5.292 0 40 JKAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccco1 9665552 KWWFPTGGHFMLMM-CYBMUJFWSA-N 461.301 5.331 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(F)cc2)N(c2ccc(Br)cc2)C3=O)cc1 9679047 KWIOGFVMHFUYCN-HSZRJFAPSA-N 478.321 5.737 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 9847512 LTABCMXZUGFXDF-KBPBESRZSA-N 496.439 5.305 0 40 JKAB Cc1ccc(CNc2nc(NCc3ccc(C)cc3)n(S(=O)(=O)c3ccc(Cl)cc3)n2)cc1 9948619 ULSDCVKJURPQJM-UHFFFAOYSA-N 482.009 5.010 0 40 JKAB CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 10003544 DOBGOIMRZCZMOP-UHFFFAOYSA-N 459.527 5.221 0 40 JKAB Cc1cc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)ccc1NS(=O)(=O)c1ccccc1 10112030 XVYAQDUIOKZGGE-LJQANCHMSA-N 450.604 5.584 0 40 JKAB CCOc1ccc2nc(N(Cc3ccccc3)C(=O)CS(=O)(=O)c3ccc(C)cc3)sc2c1 10187531 ADYFIZPKMRBYEM-UHFFFAOYSA-N 480.611 5.011 0 40 JKAB CCc1ccc(NC(=O)Cn2c(=O)c(CNc3ccc(OC)c(OC)c3)cc3ccc(C)cc32)cc1 10273893 OYSPJPHBVDDLHG-UHFFFAOYSA-N 485.584 5.140 0 40 JKAB COc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3c(Cl)cccc3Cl)cc2)c(OC)c1 11325522 DVIZWVQGLSORDY-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H](C(=O)O)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1 12322458 HTBMLBROAKFNAX-SANMLTNESA-N 466.541 5.104 0 40 JKAB O=c1c2c3c(sc2nc(SCCOc2ccc(Cl)cc2)n1-c1ccccc1)CCC3 12555742 RDZKNJUBFQGBSX-UHFFFAOYSA-N 455.004 5.760 0 40 JKAB C[C@@H]1CCc2c(sc3nc([C@@H](C)Sc4nnc(NCCc5cccs5)s4)[nH]c(=O)c23)C1 12812982 QGMPHOUPESRHCW-VXGBXAGGSA-N 489.717 5.530 0 40 JKAB Cc1ccccc1/C=C/c1nc(SCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)n[nH]1 12845828 CWMKIJIOQFTPOR-KBZZJAQTSA-N 497.624 5.505 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)c1sc(C)nc1C 13084451 UQXRDNQYCPGCIT-FQEVSTJZSA-N 455.649 5.510 0 40 JKAB O=S(=O)(NC[C@@H](NCc1ccc(Cl)cc1Cl)c1ccccc1)c1ccc(Cl)s1 13129817 WPZYXDNKEHFRDO-QGZVFWFLSA-N 475.850 5.518 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(F)cc2)cc1OC 13502228 OMIUXDBMWPQALX-SANMLTNESA-N 491.563 5.075 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 13513036 QWXNRGCHBHSMDQ-QHAWAJNXSA-N 473.743 5.698 0 40 JKAB Clc1ccc2o/c(=N\c3ccc(Cl)c(Cl)c3)c(-c3nc(-c4ccccc4)cs3)cc2c1 13892800 DRWPNVGKJKEOSV-NFFVHWSESA-N 483.807 8.416 0 40 JKAB COc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)c3)nc2c1 14275583 AZCNZGCJDXNZBF-UHFFFAOYSA-N 479.561 6.297 0 40 JKAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1Cl 14279465 NUKMLTZGVTYTGD-UHFFFAOYSA-N 490.412 5.278 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1 14411658 WCESXGBJRLRVRK-UHFFFAOYSA-N 455.783 5.913 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 15223692 HNJICQHIVMVAER-PSQNISHLSA-N 491.587 5.801 0 40 JKAB COc1ccc(CCn2c(-c3ccc(Cl)cc3)cs/c2=N\c2cccc(C)c2C)cc1OC 15277366 HXTDWFSAWZJXIP-OHYPFYFLSA-N 479.045 6.979 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2Cl)cc1 15906282 WUCKLYCBTZNLHF-KPKJPENVSA-N 477.369 5.455 0 40 JKAB CCOc1ccc(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)cc1 16043668 MROHAHZCHJHAHP-UHFFFAOYSA-N 486.977 5.141 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 16134358 IUKUFHLMGPNVIC-ZOSUSCCZSA-N 450.575 5.864 0 40 JKAB COc1cc(CNCc2ccc(C(=O)O)cc2)cc(Br)c1OCc1ccc(Cl)cc1 16195455 SUZLTPAAGYDFAG-UHFFFAOYSA-N 490.781 5.678 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccccc4)c3)nc2c1 16611014 NZKBYFKMUTVGNV-QGZVFWFLSA-N 459.571 5.900 0 40 JKAB CCOc1c(Br)cc(Br)cc1CN[C@@H](C)C12CC3CC(CC(C3)C1)C2 16688060 UDVVOFRFLNEWHL-JHMRYYBSSA-N 471.277 6.305 0 40 JKAB C[C@H]1C[C@H](Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)CC(C)(C)C1 16712868 PRFWHRZPBRARGU-RXVVDRJESA-N 478.562 7.733 0 40 JKAB Cc1cccc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCC[C@H](C(F)(F)F)C4)nc23)c1C 16838045 UVCIBVGYTDQDEQ-KRWDZBQOSA-N 487.551 5.018 0 40 JKAB CCc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1 16841644 TWRIUNCFRYTIKA-UHFFFAOYSA-N 490.938 6.362 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)C1 17244598 CXDFARWHIUDDPO-KDURUIRLSA-N 489.597 5.414 0 40 JKAB CN(CCCNC(=S)Nc1ccc(Cl)cc1Cl)C(=S)Nc1ccc(Cl)cc1Cl 19074940 RRENNQDJYROQRU-UHFFFAOYSA-N 496.316 6.306 0 40 JKAB CCN(CC)C(=S)S[C@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccccc1 19202399 ZNYNAFPXZUUXLD-OALUTQOASA-N 450.423 5.494 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C)c(C)c2)cc1 19947077 FLDHNOMJPIUSAR-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1 20037777 MTVPNKPDUIUFQP-RUZDIDTESA-N 472.651 5.086 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 20139946 VUPNMQUALMRLNP-UHFFFAOYSA-N 462.716 6.911 0 40 JKAB O=S(=O)(c1ccccc1)c1cnc2ccc(Cl)cc2c1N1CCN(c2ccccc2F)CC1 20382195 AGOJMZZALHFOPC-UHFFFAOYSA-N 481.980 5.187 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CN2CCCc3ccccc32)cc1 20450608 WLEHUDALVXDWPF-UHFFFAOYSA-N 485.480 6.609 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CSCc3ccc(Cl)c(Cl)c3)c2)cc1 20453963 CNULWOANBUKJBE-UHFFFAOYSA-N 486.464 7.394 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)cc2Cl)cc1 20489144 YLCJPWXNHHEIGJ-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB COc1ccccc1Nc1ncccc1C(=O)OCc1csc(CC(=O)Nc2ccc(C)cc2)n1 21713626 JHEZTPAXLWGLPF-UHFFFAOYSA-N 488.569 5.137 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 22371942 CLHDWBPWQGJGHA-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)c(C)c1 22427995 AVDYVDLPPUGUDI-PMERELPUSA-N 498.648 5.713 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N(CC)CC)cc2C)cc1Br 22573201 LWKSGRNUMAYOKE-UHFFFAOYSA-N 464.429 5.129 0 40 JKAB c1ccc2sc(N3CN(Cc4ccc5c(c4)OCO5)CN(c4nc5ccccc5s4)C3)nc2c1 22745607 CTZYCMIEEYQCEJ-UHFFFAOYSA-N 487.610 5.336 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCc2cc(=O)n3cccc(C)c3n2)n1-c1ccccc1 23222602 HAYPHKKUBWXTKS-UHFFFAOYSA-N 483.597 5.072 0 40 JKAB O=S(=O)(NC[C@H](NC(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 25515058 ZHHZLSBYDRGLCT-SANMLTNESA-N 477.029 5.739 0 40 JKAB CC(C)(C)C(=O)N1CCC(C(=O)OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)CC1 25607109 UZHYIQLDRIZDIE-UHFFFAOYSA-N 454.514 5.157 0 40 JKAB Cc1ccc(C(=O)N[C@H](N[C@@H](NC(=O)c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1 31716265 KETRINJJULJWGI-KYJUHHDHSA-N 491.635 6.067 0 40 JKAB Cc1ccc2nc(N3CCN(C(=O)c4cccs4)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1 32578941 PQBLPKPIFMBEKH-UHFFFAOYSA-N 481.581 5.284 0 40 JKAB CCOc1ccccc1[C@@H]1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1C(C)=O 32616856 SPAYLQUYOAEWPX-DEOSSOPVSA-N 485.971 5.945 0 40 JKAB CC(C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc3c(c2)OCO3)[C@@H]1c1ccsc1 34722113 SDYPYQHAINHCRM-DNQXCXABSA-N 462.571 5.124 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)Cc3cccc4ccccc34)o2)cc1 39754969 UCRBSUDAMKXPAR-UHFFFAOYSA-N 478.508 5.332 0 40 JKAB CSc1cccc(NC(=O)c2cn(Cc3ccc(NC(=O)CC4CCCCC4)cc3)cn2)c1 49422036 YLZWKNPDGIGYNF-UHFFFAOYSA-N 462.619 5.815 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3o2)c1 57315796 OSXSRLXCJFGUJP-JLHYYAGUSA-N 493.588 6.898 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccsc3c2=O)c1C 67217089 CAWQQUPQTWCULJ-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB Cc1cccn2cc(-c3cccc(NC(=O)c4ccc(N5C(=O)[C@H]6CCCC[C@H]6C5=O)cc4)c3)nc12 96299723 QGFNDUKHEGSZTP-PSWAGMNNSA-N 478.552 5.242 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@@H]12 100521583 JWEWJDLUSNLIEH-PDPQZYGGSA-N 475.588 6.101 0 40 JKAB O=C1/C(=C\Nc2ccc(Br)cc2)c2ccccc2C(=O)N1c1cccc(Cl)c1 101075669 FRQHHKUHFGQWCV-MOSHPQCFSA-N 453.723 5.743 0 40 JKAB COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn(Cc4ccccc4)c(=N)c32)cc1 101093035 MNCUBDLRZUGKDA-RUZDIDTESA-N 475.552 5.199 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3C[C@H]2c2ccccc2)c1 101464359 RBGSEQTVCUGZGY-XJTSNBOBSA-N 470.956 5.522 0 40 JKAB COc1ccccc1[C@H]1C2=C(O)CC(C)(C)CC2=Nc2ccccc2N1C(=O)c1ccccc1 102498810 DKZVVIHBPPOYHU-MHZLTWQESA-N 452.554 6.802 0 40 JKAB Cc1cccc(C)c1Nc1nc(C)c(C(=O)CC(=O)C(=O)Nc2c(C(C)C)cccc2C(C)C)s1 102966917 YAQLRBUJXXOQHP-UHFFFAOYSA-N 491.657 6.839 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2 103083226 FFTTYHVXNZRCPK-FXBPSFAMSA-N 496.632 6.703 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1OC 106720527 ZWISLJRLXPMYPL-UUYOSTAYSA-N 498.398 6.246 0 40 JKAB Cc1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)cc2)cc1 106722780 NVXQLHNDWROHQR-UCQKPKSFSA-N 494.410 6.573 0 40 JKAB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(Cl)cc1Cl 107761063 DHYCIVVDNZQBCY-OKCVXOCRSA-N 487.390 6.660 0 40 JKAB Brc1cccc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1 146460452 KWFMKEBHLNTWHE-UHFFFAOYSA-N 459.386 9.243 0 40 JKAB O=C1S/C(=C/c2cccc(Br)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 215177303 MKWPRDNVGSDNMQ-FZSIALSZSA-N 452.713 5.068 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222597159 LNXIAHVXNREWFG-BKMJKUGQSA-N 450.667 5.681 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 222709791 ATUWANNALHVGIJ-AREMUKBSSA-N 497.010 5.270 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccc2ccccc12 222844239 VWCAZEYKFOXEPK-UHFFFAOYSA-N 499.419 5.658 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 222912231 YMZCVSUMSSOQAG-AREMUKBSSA-N 497.466 5.948 0 40 JKAB C[C@@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 222923024 GHEMJRXVDOGCRE-IBGZPJMESA-N 456.989 5.446 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1C 223418395 RNWZRKUWENVWTA-FQEVSTJZSA-N 485.049 5.722 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 223483549 DNORJDSKGUSDEU-NRFANRHFSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 223570189 IBQQOEFUTMDUAY-QFIPXVFZSA-N 479.448 5.711 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 223713124 WCCYFQRWDYULCK-JWQCQUIFSA-N 497.064 5.377 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223752040 STBMPXRBSQIWBG-RPWUZVMVSA-N 478.980 5.851 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 223766850 SEBDAZKWACOZBQ-HHHXNRCGSA-N 490.669 5.095 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(Cl)cccc1Cl 224065734 WCPKYNMOWKFOBS-SANMLTNESA-N 497.466 6.011 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224158663 QDJAWYABXHSISN-AREMUKBSSA-N 474.670 5.642 0 40 JKAB Cc1ccccc1CN(C(=O)CCSc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224196259 WLJMRIZRWINVFK-MHZLTWQESA-N 488.697 6.032 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224270170 FCCAFMIYWDYINC-FQEVSTJZSA-N 453.435 5.170 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 224397294 VWIPIAFJVFSRDW-VWLOTQADSA-N 454.586 5.194 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)c1 224524458 JXIDXQGGAHYWHY-RPWUZVMVSA-N 478.980 5.851 0 40 JKAB COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224780711 PHQHTLZVFJMHRI-UHFFFAOYSA-N 492.519 5.095 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 224809960 XNDSEGJMGFHVBL-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1CN(C)S(=O)(=O)c1ccccc1 224812754 SGCPJTLDFTXQQG-UHFFFAOYSA-N 493.412 5.465 0 40 JKAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 224822679 BXPHUNMLJQLJLG-UHFFFAOYSA-N 498.048 5.057 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224902361 FWRKLFZWFIZCDC-INIZCTEOSA-N 485.839 5.749 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 224986677 BLFQRMMWSPWDSJ-HHHXNRCGSA-N 493.022 5.721 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225129436 BCKZCUAGMJWCLT-MUUNZHRXSA-N 472.629 5.019 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225278295 ORVYUGUXTSMAMJ-DLBZAZTESA-N 493.431 5.029 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 225304993 CFTLWJRDSGNEAW-QZTJIDSGSA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 225309513 AZJZQNITMKAWTK-DLBZAZTESA-N 451.394 5.013 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 225314072 RPEIDNSGYMQGHI-IAGOWNOFSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 225415398 ZLEROUSZAMNCHE-MOPGFXCFSA-N 477.070 5.553 0 40 JKAB CC(C)C[C@@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccccc1 225494837 WOZIQAGWERYGRH-AREMUKBSSA-N 458.671 7.289 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 225558448 IFSHBTIFKNNGTE-AUSIDOKSSA-N 461.071 5.853 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 225573657 RCMKWFHJIOXGIB-RUZDIDTESA-N 499.051 5.407 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccc(C)c(Cl)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 225854176 DJWIYXVJXUYVMV-UHFFFAOYSA-N 499.057 6.639 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)C2CCCCC2)c(C)c1 226042577 SGSBYBTWXIQTGW-UHFFFAOYSA-N 478.658 5.405 0 40 JKAB O=C(c1cc(-c2cccc(F)c2)no1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257273784 NIEDAHJZIZFZMV-SFHVURJKSA-N 465.912 5.733 0 40 JKAB O=C1CCC[C@H]2[C@H](CCN2C(=O)C(c2ccccc2)c2ccccc2)N1Cc1ccc(F)cc1 257334091 YELZZHNPCXOFNL-UIOOFZCWSA-N 456.561 5.140 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccc(-c4ccc(F)cc4Br)o3)N21 260769345 LQRRRUOEDFSSKU-IFZYUDKTSA-N 472.383 6.223 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCc1ccc(C)cc1 408554706 TWHAHXAIFWRVNG-UHFFFAOYSA-N 464.776 7.185 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)cc1Cl 408586842 CDPGRAVPCWDDAC-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cc1Cl 408633774 PFHMJSWFTRDYBW-LSCVHKIXSA-N 462.911 5.024 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5cccc(C)c5C)cc4)cc3)C(=O)[C@@H]2C1 408679019 FYVPAZUGDNRPCC-CLJLJLNGSA-N 480.564 6.194 0 40 JKAB Cc1cccc(C)c1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408697253 IDEYGLSGQSIWQG-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccccc1CNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704231 LCPUEPCFRGSYGM-VWLOTQADSA-N 450.991 5.353 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1cc(-c2cccc3ccccc23)n(-c2ccccc2)n1 408725473 PQNVEETVGKRFQC-UHFFFAOYSA-N 458.348 7.252 0 40 JKAB Cc1cccc(COc2ccc(/C=C3\S[C](Nc4ccccc4)N([C@H]4CCCC[C@@H]4C)C3=O)cc2)c1 408812823 XHNMRNGDSPFNFZ-YSRMNJLXSA-N 497.684 7.628 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]21 409000408 YTTCBNVALQIQPO-FVWDYJOOSA-N 459.973 6.914 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O 409056859 OQWMTKSHKDBCOD-ZDLGFXPLSA-N 450.329 5.612 0 40 JKAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 409102010 ZXSPPYJWGCDCAA-UHFFFAOYSA-N 470.904 5.377 0 40 JKAB Cc1ccc(COc2c(Br)cc(Br)cc2CNc2cccc(C)c2)cc1 409114028 PIYKYPPMRPJGMZ-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB CCCc1sc2nc(SCCCc3ccccc3)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409117897 RNZHXDPFVOIEOF-UHFFFAOYSA-N 478.683 6.832 0 40 JKAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409174910 VNOVMZFJRDCESK-QOERPFALSA-N 493.651 6.764 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)O[C@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)cc1 409177921 DULFDYSUMFFFNA-PMERELPUSA-N 480.560 6.672 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Br)c1 409233845 UCHLKKAZYGPZJJ-FYJGNVAPSA-N 497.776 6.087 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@H](c2ccc(Br)cc2)N1c1ccccc1 409347836 NMQHNFVDNUNNNY-SANMLTNESA-N 469.382 6.815 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(Cl)cc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643550240 DQOPAJLCUAVLQF-RUZDIDTESA-N 491.031 5.728 0 40 JKAB CN1CCCCCCN(C(=O)c2ccccc2F)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643560850 DQIRDUYBHJZNTC-XMMPIXPASA-N 488.603 5.604 0 40 JKAB Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)CN(CC1CCCCC1)CCOCCO2 643566775 VYHHRUJEUGLNAA-UHFFFAOYSA-N 474.645 6.341 0 40 JKAB CCCN1CCCCCCCN(C(=O)CCC2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583300 OGPOUCCMOYUKLP-PXJZQJOASA-N 496.736 6.992 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccn(Cc5ccccc5)n4)cc3n2)s1 654279 XSCGIZVQNUEAAE-UHFFFAOYSA-N 496.518 5.536 0 40 JKAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 797558 NDESYHQFPUOGBN-UHFFFAOYSA-N 478.021 6.021 0 40 JKAB Cc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2c(=O)n1Cc1ccc(Cl)cc1 930643 VRXYASGGMBURSV-UHFFFAOYSA-N 453.329 5.704 0 40 JKAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2Cc2cccc(Cl)c2)cc1 1003233 DTHLSMUNFHHPDA-XMMPIXPASA-N 492.044 5.742 0 40 JKAB Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5C)o4)cc3n2)cc1 1004361 IEYHBEZQXZSJCQ-UHFFFAOYSA-N 456.933 6.511 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335893 XLPBIIHKMKWGOV-UHFFFAOYSA-N 481.961 5.249 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1c(C)cccc1C 1340132 IMOMARVKVGXZPR-UHFFFAOYSA-N 478.647 5.381 0 40 JKAB COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(Cl)cc3Cl)cc12 1900253 UDFPYWXYPLSKCL-UHFFFAOYSA-N 488.161 6.193 0 40 JKAB biogenic O=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1ccc(F)cc1 2071696 HWBUGFSXNUOFBZ-UHFFFAOYSA-N 492.675 6.144 0 40 JKAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)cc1 2148072 CIIFUZRGTLOEED-WNJJXGMVSA-N 481.571 5.316 0 40 JKAB biogenic CCc1nc2sc3c(c2c2nnc(SCC(=O)c4ccc(Br)cc4)n12)CCC3 2236447 HOPZDMSCJHTKTA-UHFFFAOYSA-N 473.421 5.128 0 40 JKAB CCOc1ccc(-n2c(SCc3c(F)cccc3F)nc3sc4c(c3c2=O)CCCC4)cc1 2380075 PTOKTRIHBSPPPS-UHFFFAOYSA-N 484.593 6.295 0 40 JKAB CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Cl)cc1)N(c1ccc(Cl)cc1)C(=O)C2 2423431 CJEAKDMBPZVWAC-RUZDIDTESA-N 456.369 6.470 0 40 JKAB CC(C)(C)c1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 2506651 HMXGIEACFDMWQS-NRFANRHFSA-N 457.570 5.909 0 40 JKAB Cc1cc(C(=O)O[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c2ccccc2n1 2628395 YDGVGZCQWBTCEV-HSZRJFAPSA-N 498.888 6.752 0 40 JKAB O=c1c2c3c(sc2n(Cc2ccccc2Cl)c(=O)n1-c1ccc(Cl)cc1)CCCCC3 2686470 JBZFVDLPFVOWPL-UHFFFAOYSA-N 471.409 5.838 0 40 JKAB CCOc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3)c1C2 2688367 WUQBMBFCIPYIDL-UHFFFAOYSA-N 469.566 5.970 0 40 JKAB CCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc(OC)c2)c2ccccc2)C[C@H]1C 3043595 ZXEGFJPLCRXGGD-ZBLYBZFDSA-N 456.586 6.399 0 40 JKAB CC(C)CN(CC(C)C)C(=S)Oc1ccc(C(=O)Nc2ccc(Br)cc2)cc1 3079509 JLOKRBRYBRJAMX-UHFFFAOYSA-N 463.441 5.979 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1 3191087 VBNBGXHSWHQQAD-UHFFFAOYSA-N 452.001 5.013 0 40 JKAB COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 3220891 LBEVXBHPLROAPN-UHFFFAOYSA-N 498.910 5.098 0 40 JKAB Clc1ccc(SCc2nc(Nc3ccc(Cl)cc3Cl)c3c4c(sc3n2)CCC4)cc1 3288761 GOZGTMQWURZEAA-UHFFFAOYSA-N 492.884 8.176 0 40 JKAB COc1ccc(-c2nnc(SCCOc3ccc(Br)cc3)n2-c2ccccc2)cc1 3294559 XZBWXSIKGURUPC-UHFFFAOYSA-N 482.403 5.877 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccc(Cl)cc1 3303350 KZVOZODJQWSHOQ-UHFFFAOYSA-N 491.016 5.668 0 40 JKAB COc1cccc(CN(C)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C(C)C)c1 3344785 NIOPNKUKSTUUMQ-UHFFFAOYSA-N 487.625 5.268 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2c(Cl)ccc(C)c2Cl)nnc1-c1cccnc1 3348460 QCNMVGRBLCDETJ-UHFFFAOYSA-N 484.412 5.984 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)cc2s1 3387094 YMRHQHCYYLVKJC-UHFFFAOYSA-N 484.002 5.262 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)c3)nc2c1 3767915 PLVCWWYVJOLXFP-UHFFFAOYSA-N 456.929 7.586 0 40 JKAB CN(CCCC(=O)c1ccc(C(=O)CCCN(C)Cc2ccccc2)cc1)Cc1ccccc1 6878750 WCMCXPQAMLRNBW-UHFFFAOYSA-N 456.630 5.876 0 40 JKAB CC(=O)OC[C@@H](C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)OC(C)=O 8382422 BOYQPOFEDKDDIM-DMWVYANQSA-N 476.654 5.462 0 40 JKAB biogenic,in-vitro CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)n1 8455426 LAYGSBQLNPJVMR-HMQXFQBYSA-N 457.024 6.116 0 40 JKAB FC(F)(F)c1cc(Cl)c2nc(-c3ccc(Br)cc3)c(Br)n2c1 8855363 GOKINGJONGAMJW-UHFFFAOYSA-N 454.471 6.199 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(Cl)c(C)c2)CC1=O 8871310 GQRPBHLWBSIFPW-FQEVSTJZSA-N 490.003 5.996 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccccc2Cl)[C@@H]3c2ccc(OC)cc2)cc1 9057233 QEARSRXYQSDBRK-LCOHZDTGSA-N 486.999 6.794 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4cccc5ccccc45)c3)s2)cc1 9062319 KHPARTYHYHHZNQ-UHFFFAOYSA-N 480.549 5.872 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccc(F)cc2)CC1 9063586 NPPLEDCFGYAFLX-UHFFFAOYSA-N 455.426 5.394 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9223380 IADULFRYSYVQTJ-XNTDXEJSSA-N 450.542 5.120 0 40 JKAB COc1ccc(NC(=O)Cn2c(COc3ccc(Br)cc3)nc3ccccc32)cc1OC 9224064 BAHUOEXVHBEBHD-UHFFFAOYSA-N 496.361 5.034 0 40 JKAB Cc1cc(C)c(C(=O)Nc2cccc(Cl)c2)c(SCC(=O)c2cc3ccccc3oc2=O)n1 9250232 UAHFRTRZXANSGQ-UHFFFAOYSA-N 478.957 5.686 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccc(Cl)cc3)C2=O)cc1 9311824 ALHLCLJZASGCEK-DEDYPNTBSA-N 451.935 5.114 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)Nc1cc(C(F)(F)F)ccc1Cl 9365989 DEGZKLWNTBVWCW-UHFFFAOYSA-N 490.891 5.333 0 40 JKAB C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 9403599 OTYGAJRXPIRRMS-QGZVFWFLSA-N 485.451 5.249 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)Cc2coc3cc(C)ccc23)cc1 9430929 ASBUXXSIFGHRTI-UHFFFAOYSA-N 453.494 6.298 0 40 JKAB CC1(C)C[C@@](CC(=O)NCC[C@@H](c2ccc(F)cc2)c2ccco2)(c2ccc(Cl)cc2)CCO1 9458939 OGNVOVUYZHPJQL-RBJSKKJNSA-N 484.011 6.627 0 40 JKAB CCOc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)o1 9499158 IVRZIWZIOFPTSC-UHFFFAOYSA-N 467.616 5.833 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)N[C@H](C)c1ccccc1 9562047 MUEUOBGKPDQNQX-YKSBVNFPSA-N 486.641 5.138 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1ccc(N(c2ccccc2)C(C)C)cc1 9562984 CFRXKLDWARFQHJ-UHFFFAOYSA-N 482.675 5.601 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1ccccc1Br)oc1ccccc12 9633397 YFPVBEQUSGQNHM-ZDUSSCGKSA-N 468.303 5.541 0 40 JKAB CCCN(CC1CC1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1 9869830 HUGFYTBOPOSHQF-UHFFFAOYSA-N 476.433 5.377 0 40 JKAB Clc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2ccccc2Br)cc1 9969681 XNZPNIPIPKXQPH-OAQYLSRUSA-N 490.626 7.221 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)[C@H]2c2cccs2)cc1 10083289 WOOGEDYYBMLXLM-OZXSUGGESA-N 487.625 5.028 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2cccc(C)c2O)cs1 11710798 GVEJPUHMGLOSSQ-UHFFFAOYSA-N 450.438 5.218 0 40 JKAB CC(C)(C)[C@H]1CCc2noc(NC(=O)c3ccc4c(c3)C(=O)N(c3ccc(F)cc3)C4=O)c2C1 11915233 FUXJRFKINXJOHQ-HNNXBMFYSA-N 461.493 5.018 0 40 JKAB COc1ccccc1CN(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)o1 12479736 XDAGNMFJSNILOY-XMMPIXPASA-N 450.535 5.022 0 40 JKAB COc1ccc(CCN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1OC 12479765 NDZSBMKAZJZIJP-SANMLTNESA-N 494.588 5.073 0 40 JKAB O=C(COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)N(Cc1ccccc1)Cc1ccccc1 12636478 MMEZTOSDCHLJNE-XXSMREGWSA-N 493.647 6.297 0 40 JKAB CCN(C(=O)CSc1nnc(COc2ccccc2Cl)o1)c1cccc2ccccc12 12676793 WEAHVYRWPRJMAH-UHFFFAOYSA-N 453.951 5.600 0 40 JKAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)Nc2ccc(Cl)cc2)cc1 12710907 BHGYUWGHNNZYHM-UHFFFAOYSA-N 475.932 5.453 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2F)o1)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 12791388 ZAGFUDZSZSMXGR-FMIVXFBMSA-N 458.411 6.105 0 40 JKAB CSc1ccccc1NC(=O)CN(C)Cc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1 12793813 PEDBOKQGMSMMMR-UHFFFAOYSA-N 485.034 5.097 0 40 JKAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccccc1OCc1ccc(Cl)cc1 13012365 IXKPZWGLTBSEBF-UHFFFAOYSA-N 452.938 5.028 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc(C(F)(F)F)c2)N(C)C(=S)N1C 13027217 DAIVSRFDBKXQTQ-SFHVURJKSA-N 453.917 5.475 0 40 JKAB Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13030167 PYKLFHQVVJLUBW-MUUNZHRXSA-N 499.590 5.021 0 40 JKAB COc1cc(-c2nn(CN(C)Cc3ccccc3)c(=S)n2C2CCCCC2)cc(OC)c1OC 13075383 VCKMWRPZIAZVLV-UHFFFAOYSA-N 482.650 5.702 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H](c3ccc(F)cc3)Nc3ncnn32)cc1 13097422 AZYAKIGXHXJERC-DQEYMECFSA-N 466.520 5.425 0 40 JKAB Cc1ccc(-n2c(SCc3nnnn3-c3ccccc3)nnc2-c2ccc(Cl)cc2)cc1 13148041 FVXCAVMGLIOAAE-UHFFFAOYSA-N 459.966 5.164 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495132 DOMLSMSMSPSXIV-VWLOTQADSA-N 488.636 5.130 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(Cc1ccccc1)C(=O)Cc1cccs1 13498162 XDSJLSMJMVDHDW-VWLOTQADSA-N 450.579 5.259 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500210 HURBMJSADVXMCS-VWLOTQADSA-N 472.637 5.286 0 40 JKAB COc1ccc(-c2coc3cc(OCc4ccc(Br)cc4)ccc3c2=O)cc1OC 13591266 OENGALNQYIIBMS-UHFFFAOYSA-N 467.315 5.819 0 40 JKAB CCC1=NN(c2ccccc2)[C@]2(SC(C(=O)OC)=NN2c2ccc(Cl)cc2)c2ccccc21 13659115 RKQQEUBAMHKSKR-RUZDIDTESA-N 476.989 5.825 0 40 JKAB CC[C@@H]1Oc2c(Br)cc(Br)cc2[C@H]2CC(c3ccc(OC)cc3)=NN12 13811029 SCFFQLFHVIHBEZ-MSOLQXFVSA-N 466.173 5.500 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccccc3Cl)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 13811324 COECLEWRFLNKQY-DNQXCXABSA-N 487.991 5.658 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 13919089 BTXWOKJOAGWCSN-JLVZUIDNSA-N 470.738 7.322 0 40 JKAB Cc1ccccc1Cn1nc(-c2cccc(Br)c2)cc1-c1cccc(Br)c1 13960502 ANGOTKWPASUADY-UHFFFAOYSA-N 482.219 7.099 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2CC)sc2c1CCCC2 14082267 UJZQCLIBQGKTEU-UHFFFAOYSA-N 484.647 5.121 0 40 JKAB O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCC[C@@H](c2nnc3ccccn23)C1 14169580 VCSVESOQBFYLPE-HXUWFJFHSA-N 463.006 5.695 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1Br 14269472 GKZQPKZTHMWZRC-UHFFFAOYSA-N 455.377 5.463 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1 14270784 MPHOGYCISPCCFU-UHFFFAOYSA-N 454.404 5.765 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(Br)cc4)ccc3O)oc2c1 14275118 SZUGEIRCTGSJQI-UHFFFAOYSA-N 482.359 5.398 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(NC(=O)c2cccs2)cc1 14278756 HHJKYRDGUJMTRO-CSKARUKUSA-N 483.376 7.219 0 40 JKAB O=S(=O)(Cc1nc2ccccc2n1C[C@@H](O)COc1ccc(-c2ccccc2)cc1)c1ccccc1 14289963 DKOXZDPWVWPWBA-XMMPIXPASA-N 498.604 5.117 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-n1cccc1)Nc1ccc(Cl)c(Cl)c1 15882523 ASXFJQAPFZVNKA-UHFFFAOYSA-N 450.376 5.157 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2C(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 16216361 XLLFAGWYEQEMEW-HHHXNRCGSA-N 499.950 6.382 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl 16789507 DLDSGJNKEIPRMO-UHFFFAOYSA-N 490.803 6.020 0 40 JKAB COc1ccc(C(=O)N(C)Cc2ccc(-c3ccc(Br)cc3)o2)c(OC)c1OC 18107164 YGIORILNSWASOE-UHFFFAOYSA-N 460.324 5.007 0 40 JKAB O=C(C[C@H]1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 19962072 IQGGXIHAHHOARO-QFIPXVFZSA-N 482.506 5.862 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N(C)C2CCCCC2)cc1 20107404 CRTAIEYVIYKBGC-UHFFFAOYSA-N 476.642 5.795 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 20144822 KMMXNHQZLOJVGW-UHFFFAOYSA-N 464.743 5.651 0 40 JKAB CSc1nc(N2CCCC[C@H]2C)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20389297 JHAMBBUMRVROFH-OAHLLOKOSA-N 499.706 5.028 0 40 JKAB C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 20454643 USHFKDQBAZXZNQ-KRWDZBQOSA-N 452.019 6.988 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 20493431 STTGVKWFNLZCCB-HXUWFJFHSA-N 497.375 5.729 0 40 JKAB CCCCc1cc(=O)oc2c(C)c3c(cc12)CN(CC(c1ccccc1)c1ccccc1)CO3 20610190 DENJZZFSWOZGNP-UHFFFAOYSA-N 453.582 6.428 0 40 JKAB biogenic COc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)c(OC)c1 20797541 SLRBYJOOXZXTHT-XMMPIXPASA-N 474.948 5.635 0 40 JKAB Fc1ccc(COc2ccc3ccccc3c2CNn2c(-c3ccncc3)n[nH]c2=S)cc1 22111111 QBVTXRYQSRLNAG-UHFFFAOYSA-N 457.534 5.618 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 22274091 WFCNQEWNQSIEFC-UHFFFAOYSA-N 463.386 5.390 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430748 RTYSNNXTUNIJBZ-MHZLTWQESA-N 478.658 5.890 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 22512267 SCPZTQJVYGNVKA-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(-c3ccc(Cl)cc3Cl)n2)c(OC)c1 22742726 GJGIZXPAPSZZRZ-UHFFFAOYSA-N 485.367 6.548 0 40 JKAB CCOc1cccc2sc(N(C[C@H]3CCCO3)C(=O)c3c(-c4ccccc4Cl)noc3C)nc12 22889718 RMDQRCYXRBMZQM-MRXNPFEDSA-N 498.004 6.138 0 40 JKAB CCc1ccc(-c2nc(C(=O)OCc3csc(CC(=O)NCc4ccccc4)n3)cs2)cc1 25247289 CMFRQMQJECKPJB-UHFFFAOYSA-N 477.611 5.045 0 40 JKAB O=C(c1ncc(Cl)c(Cl)c1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 25500168 CPHCKHHJVQJARX-UHFFFAOYSA-N 460.792 5.589 0 40 JKAB Clc1cc(Cl)cc(Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc(N3CCOCC3)n2)c1 27546139 JKNAVEDZSYIYLU-UHFFFAOYSA-N 486.190 5.809 0 40 JKAB CCc1nn2c(N3CCN(Cc4cc(Cl)ccc4OC)CC3)cc(C)nc2c1-c1ccccc1 27586273 LFRUNHARWQIVLJ-UHFFFAOYSA-N 476.024 5.251 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)cc3C)CC2=O)c1 27792652 RDFSMBQQHJRTQS-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB COc1ccc(OCCCC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 30754088 BFIOZWUTVLJSGJ-UHFFFAOYSA-N 460.574 6.043 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)N3CCOc4ccc(C)cc43)c2c1 33256559 GXJMSYPISSBIPX-UHFFFAOYSA-N 482.536 5.191 0 40 JKAB O=C(COc1cccc(F)c1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 33555157 AUQFMTMQKZIERK-RDUFDMDGSA-N 476.498 6.306 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cc(Cl)ccc3Cl)cc1)=NCC2 33748744 CEROFSYQRUNNIF-UHFFFAOYSA-N 484.383 6.243 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 34657329 JDSDVBUPARSYDD-KKLQWCBXSA-N 450.604 5.482 0 40 JKAB O=C(COc1ccccc1/C=C1/C(=O)N(c2cccc(Cl)c2)C(=O)N=C1O)Nc1ccc(F)cc1 34761109 RGQFHBZEOMQBBV-UDWIEESQSA-N 493.878 5.003 0 40 JKAB O=C1N/C(=N\c2ccc(F)c(Cl)c2)S/C1=C/c1ccc(OCc2ccccc2Cl)cc1 35645215 DLWDZAXJRSOAHT-SRZZPIQSSA-N 473.356 6.603 0 40 JKAB Cc1ccc(-c2noc(-c3c(NC(=O)c4cc(-c5ccccc5)on4)sc4c3CCCC4)n2)cc1 35671295 IPBHUVZRWTWVDD-UHFFFAOYSA-N 482.565 6.560 0 40 JKAB CCN(CC)Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 44850185 BINJPUKMECFLMX-UHFFFAOYSA-N 472.010 5.235 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(Br)cc1I 57314115 VHGAJMLLIRETAJ-DHZHZOJOSA-N 494.126 5.966 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1 57317100 MMUIHFMWWUTEHX-UHFFFAOYSA-N 456.011 5.502 0 40 JKAB Fc1ccc(Cn2nnnc2[C@H](c2ccc(Cl)cc2)N2CC=C(c3ccc(F)cc3)CC2)cc1 57613863 UHPBKULJGNJPLZ-VWLOTQADSA-N 477.946 5.532 0 40 JKAB aggregator Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)c1 59179549 IRRGDPKXZDMGSB-UHFFFAOYSA-N 466.390 6.118 0 40 JKAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)[C@@H](C)Oc3cc(C)ccc3Cl)n2)cc1 59299849 JBKTWJLLMJPYBP-HUUCEWRRSA-N 457.983 5.375 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 59579653 PUUPGXQPWDWTPH-QFJQCLQISA-N 456.755 8.596 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](c1ccccc1)N1CCN(c2ccccc2O)CC1 62646943 UNZLDSNMBFQMGB-QHCPKHFHSA-N 489.925 5.566 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2O1 64986184 SAASDRNYFVWMJY-QHCPKHFHSA-N 485.005 5.114 0 40 JKAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3ccc(F)cc3)c(=O)c12 67260345 RJCMDNXBTBQPMT-UHFFFAOYSA-N 452.898 5.324 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3c(C)cccc3Cl)nc3ccsc3c2=O)cc1 67689876 KMOITFPZVXCFBK-UHFFFAOYSA-N 486.018 5.208 0 40 JKAB NC(=O)c1ccc(-c2nc(CSc3ncnc4sc(-c5ccccc5)cc34)cs2)cc1 72016203 AVRFAECBTSSKPQ-UHFFFAOYSA-N 460.609 5.873 0 40 JKAB Nc1c(Br)cc2nc(-c3cc(Br)ccc3Cl)oc2c1Br 73640085 ALVVMFWLFFWZFV-UHFFFAOYSA-N 481.369 6.018 0 40 JKAB CCc1c(Br)c(N)c(Br)c2nc(-c3ccc(Cl)c(Cl)c3)oc12 73642748 HOXUDWMIMFCANF-UHFFFAOYSA-N 464.972 6.471 0 40 JKAB Cc1ccccc1C(=O)N1N=C(c2nc3ccccc3[nH]2)C[C@H]1c1ccc(Br)cc1 89689105 QRCCWKADBYBZIA-QFIPXVFZSA-N 459.347 5.625 0 40 JKAB CC(C)(C)c1ccc2c(c1)[C@@H]1c3ccc(C(C)(C)C)cc3[C@@H]2[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 101130793 YDPRTFBCZWYQHW-PUHABZHSSA-N 481.611 6.817 0 40 JKAB CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102187816 XEFTURXBGVCKDL-AFMUBRCDSA-N 463.555 5.430 0 40 JKAB CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(OC)c(OC)c1OC 102577718 JWHMHGHRCFGUHN-XMMPIXPASA-N 464.562 5.915 0 40 JKAB COc1ccc([C@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@]32c2ccccc2)cc1 102708323 RXXCHODPTODWQX-XHWIWGEHSA-N 490.559 5.377 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1C 102755747 WQTMRVXPDUQCJJ-XPWALMASSA-N 467.352 5.661 0 40 JKAB COC1(O[C@H]2CC[C@H]3[C@H]4CCc5cc(OC(=O)c6ccccc6)ccc5[C@H]4CC[C@@]23C)CCCCC1 104395423 JHNNSDUCBVALIT-VLLGUPHNSA-N 488.668 7.454 0 40 JKAB C[C@@H](OC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 104804894 KLIQTAKNHLYQGM-YYMVLZIXSA-N 495.428 5.318 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 110498570 CAXXVHLIZSJIPE-FXAPHVSDSA-N 459.011 5.095 0 40 JKAB COc1ccccc1OCCn1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c2ccccc21 111674023 QIKAKQLUZGTEEC-MOHJPFBDSA-N 483.593 5.333 0 40 JKAB C[C@H](CCC[C@@](C)(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118915973 UUJFMJBANZOMSO-QXLQZTDQSA-N 464.734 7.640 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2c(C)cccc2C)cc1 138894623 MHVYIJGQMOXZBG-UHFFFAOYSA-N 460.530 5.305 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 216243367 YNCLPFWXBZQILD-QFIPXVFZSA-N 458.967 5.245 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2Br)[C@@H](C)C(=O)NC(C)(C)C)cc1 222771701 KCTIOKBFFJQZJF-INIZCTEOSA-N 495.845 5.122 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)c3ccc(C)c(C)c3)c(C)c2)cc1C 222812362 IDXQZRZIJCKXAC-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB CCc1ccccc1N(CC(=O)NCc1cccc2ccccc12)S(=O)(=O)c1ccc(C)cc1 222834663 DBGVPIHGVVWYLE-UHFFFAOYSA-N 472.610 5.222 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222923614 PPJDTDKAAUPKNW-LJQANCHMSA-N 497.060 5.676 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 222942902 XGSXCIHWABGNMQ-CQSZACIVSA-N 455.813 5.521 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 223048433 HNZRJEQNUOSWGJ-SFHVURJKSA-N 465.034 5.354 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223071776 OYCMTNZHABOASJ-NHCUHLMSSA-N 462.402 5.657 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 223132479 NLKYCASGZKVADJ-MHZLTWQESA-N 474.670 5.313 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nnc(SCC(C)C)s3)c(Cl)c2)cc1 223171743 SSACYCOBENNAHM-UHFFFAOYSA-N 497.067 5.301 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(OC)cc1 223358271 KEAMWACGPVVHNA-FIPFOOKPSA-N 472.629 5.101 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1 223402575 ASAIRHGLCQYCFQ-IRPSRAIASA-N 470.657 5.791 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223722860 STWDSBQVJAHMES-MRXNPFEDSA-N 453.435 5.419 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC[C@@H](C)c2ccccc2)cc1 223766397 ZOSHNNHQTQALAN-XMMPIXPASA-N 498.648 5.924 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 223815047 SLAMHLJSZJYCSO-HSZRJFAPSA-N 462.993 5.362 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)ccc1Cl 223966613 PQXNFKMIVSWPQV-MRXNPFEDSA-N 497.850 5.810 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 224007561 GUXCHTMZEAGDLP-MHZLTWQESA-N 458.602 5.012 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccccc1 224023389 WXSZUXPJQSSPAN-SANMLTNESA-N 460.643 5.253 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nnc(SCc4ccccc4)s3)c2)cc1 224075107 WYQDGCFQUIYKIF-UHFFFAOYSA-N 496.639 5.192 0 40 JKAB C[C@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccn(C)c3)cc2Cl)C1 224147042 VHSLFQCOSFMJMK-WBYKHBECSA-N 480.081 5.733 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccccc3C(C)(C)C)c2)cc1 224172345 OPNCKWFUXSZRSW-UHFFFAOYSA-N 461.558 6.001 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccc(OC)c(COc3ccc(-c4ccccc4)cc3)c2)c1 224218954 LBWKLEZZVSBUJK-UHFFFAOYSA-N 469.537 6.211 0 40 JKAB COc1cc(NC(=O)c2ccc(OC)c(COc3ccccc3C(C)C)c2)c(OC)cc1Cl 224236170 VZKVLEDEDWBCHF-UHFFFAOYSA-N 469.965 6.321 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 224243460 MCXZZJMQKVTYNN-DEOSSOPVSA-N 473.082 5.748 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Br)cc1 224313631 AVPKGICWZHLRMK-HXUWFJFHSA-N 497.886 5.279 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2cccnc2)N1c1ccc(Br)cc1 224489943 DDDNVJORZLIXFW-XZOQPEGZSA-N 490.430 5.266 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 224604345 ROQLNURCBVZJRG-QHCPKHFHSA-N 459.055 5.341 0 40 JKAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccc(OC)cc3)cc2)c1C 224735626 PUZQAEOFIOGDAQ-NSOVKSMOSA-N 498.652 6.498 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)c1 224881804 TULMGPQOHZVSDY-PKTZIBPZSA-N 491.956 5.576 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 224931636 OOUHBDXTESKANR-UHFFFAOYSA-N 471.878 5.524 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)o1 225062223 DKWVJWOAISSLBI-FTJBHMTQSA-N 484.581 5.178 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 225135759 PGPFOGKELUMTOG-DLBZAZTESA-N 467.462 5.559 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC2CCCCC2)cc1 225213219 QPHNMUAJQKUNOA-SANMLTNESA-N 452.614 5.577 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 225247751 NPUHSARXHBKDEB-QHCPKHFHSA-N 479.423 5.931 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 225309151 WGEQBOHYGLUNSS-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 225344130 OHHPXATWWPGQNG-NDEPHWFRSA-N 456.630 5.484 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccnc2)N1c1ccc(OC2CCCC2)cc1 225362212 NACCMETXPXMXQK-SXOMAYOGSA-N 481.625 5.766 0 40 JKAB Cc1ccc(S(=O)(=O)N=c2scc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1 245241776 OLHVAFDFEYWQTB-UHFFFAOYSA-N 485.428 5.566 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1[C@H](C)COC 245283980 PMVMRRUXMIMWPN-KSZLIROESA-N 453.608 5.237 0 40 JKAB O=C(c1ccc(Cc2ccccc2F)nc1)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1 257219934 DIXKYUTYGYCWSD-AREMUKBSSA-N 455.533 5.758 0 40 JKAB CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260917553 DUEMIZUHWMVKMD-RPWUZVMVSA-N 477.070 5.339 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C(C)C)ccc2Cl)c1C 408544672 IKLGOLQEMQADQP-UHFFFAOYSA-N 471.022 6.442 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1 408556315 JPTMQZCKGCPXST-DEOSSOPVSA-N 474.409 6.750 0 40 JKAB Cc1ccc(COc2ccc(Cl)cc2CNc2ccc(Br)c(Cl)c2)cc1 408556640 KXUFDIHCLOPTMR-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC 408574973 NLHZNPPTLSRAJL-UHFFFAOYSA-N 460.574 5.226 0 40 JKAB Cc1cc(C)cc(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(C)c3C)cc3cc(Cl)ccc32)c1 408575716 FNURSBLJZNDEMI-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1Cl 408585547 ZKPKMVWBNQSSLJ-UHFFFAOYSA-N 472.994 5.338 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1)N1CCCCCC1 408589836 FUFQJDAYBBLACA-UHFFFAOYSA-N 479.602 5.474 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)c2cccc(C)c2)cc1 408614770 HSWMZQFHTVLQRN-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Br)cc2C(C)C)cc1OC 408619589 JPRDFKKUTARWFL-UHFFFAOYSA-N 485.216 6.385 0 40 JKAB CCn1c(S/C(=C\c2c(OC)ccc3ccccc23)C(=O)O)nnc1-c1ccc(Cl)cc1 408631724 BFAOBMMJCGILHL-STZFKDTASA-N 465.962 5.998 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1cccc(Cl)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 408632075 DCXQLJPUNFMCPQ-BKUYFWCQSA-N 499.375 6.840 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)cc1C 408636842 DFIBPSAPSOPEMF-XMMPIXPASA-N 493.559 6.028 0 40 JKAB CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408644737 SWJHOTZEZMUWRQ-HSZRJFAPSA-N 484.640 6.893 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4cc(Cl)ccc4C)CC3=O)cc2)cc1 408650996 ALTNDSIWMNEYNQ-LJQANCHMSA-N 492.959 5.284 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1NC(=O)c1ccccc1F)c1ccccc1F 408666959 IEZOPTLGRDKVCG-UHFFFAOYSA-N 497.457 5.270 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1 408669008 WQRYHMJBPUHQNO-PJYWLYPCSA-N 464.348 5.183 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)N4[C@@H](C(=O)c5ccccc5)[C@H]4c4ccccc4)cc3C2=O)cc1 408676269 CUBNJOSUKFCAQC-OMKZWDOSSA-N 486.527 5.244 0 40 JKAB COc1ccccc1Oc1ccc(N2C[C@H](C(=O)Nc3ccc4c(c3)oc3ccccc34)CC2=O)cc1 408677410 BWEJVOBGSSQIJO-LJQANCHMSA-N 492.531 6.379 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 408678321 FOCORELMPRLLOB-HSZRJFAPSA-N 472.994 5.554 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)N(C)C5CCCCC5)cc4)c3)C(=O)[C@@H]2C1 408679878 HHGMKHXVEPTEON-CLJLJLNGSA-N 499.611 5.189 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2ccc(C)c(C)c2)cc1 408699183 RYBDVTYRJCOPPH-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(N)=O 408801133 UDFWKUBCZXRMBI-ARKTWFBQSA-N 494.637 5.003 0 40 JKAB O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)Nc1ccc(Cl)cc1Cl 409004860 BTPYACGNBFFLSK-UHFFFAOYSA-N 460.342 5.839 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC)c(Cl)c3)N(C)C2=S)cc1 409040347 HTINXZLJSDHBEK-PDGQHHTCSA-N 451.375 5.395 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1CCOc1ccc(F)cc1 409053311 OHIUUKBNGPQGDM-NDENLUEZSA-N 478.328 6.508 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1ccccc1F 409119029 RSFFQODHSTVZEO-UHFFFAOYSA-N 458.371 6.795 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccc(F)cc1 409127932 HDQSRBNSVUFEFD-BUVRLJJBSA-N 469.578 6.420 0 40 JKAB CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21 409131976 ZKVRHTPFWLOGFE-XKZIYDEJSA-N 482.005 5.400 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2cccc(Cl)c2)cc1 409132703 KNVNPUTWWYUROR-UHFFFAOYSA-N 491.012 6.149 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OC 409153675 IRSPNLOVONVAJD-FAPYRAKZSA-N 474.966 5.201 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(I)c1OCc1ccc(C)cc1 409178151 JBDZINWTINANPY-UHFFFAOYSA-N 493.772 6.453 0 40 JKAB CC(=O)Oc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 409179937 QJRQTTLBBGQINF-UHFFFAOYSA-N 459.885 5.520 0 40 JKAB Cc1c(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc2n1Cc1ccccc1Cl 409214327 SONQQAAXAXSPIP-ZVHZXABRSA-N 493.415 7.546 0 40 JKAB O=S(=O)(C[C@H](Sc1ccc(Cl)c(Cl)c1)c1ccccc1)c1cc(Cl)ccc1Cl 409224508 KPVUMAKGNCCFNR-IBGZPJMESA-N 492.276 7.608 0 40 JKAB CCC[C@@H](C)NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409321732 JBYOVHXYHTYGTK-CQSZACIVSA-N 477.841 5.143 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O)Nc1ccc(F)c(F)c1F 409347293 NWUCHXVZEAHZSN-WUXMJOGZSA-N 461.248 5.086 0 40 JKAB COc1ccc(Br)cc1[C@@H]1N(Cc2ccccc2)c2ccccc2C(=O)N1c1ccccc1 409352680 XXBBFPSGFKZGJD-HHHXNRCGSA-N 499.408 6.824 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1CC 409356851 HPSJIXSKQLANLC-UHFFFAOYSA-N 468.623 5.438 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cc(Cl)ccc2Cl)cc1OC 409373689 YWZWBZMUICVOQQ-UHFFFAOYSA-N 480.129 5.648 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 409377413 HVHIORWHRRUSLM-FQEVSTJZSA-N 493.387 6.479 0 40 JKAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCc1ccccc1Cl)CCOCCO2 643572930 PYSLBGCFYUIQQZ-UHFFFAOYSA-N 464.005 5.610 0 40 JKAB CCOc1cc(/C=C/C(=O)O)cc(I)c1OCc1cccc(Cl)c1 1083102849 IRTJXJKDYUOAIR-VOTSOKGWSA-N 458.679 5.020 0 40 JKAB Cn1cc(CCC(=O)N2CCC[C@@]3(CC2)CN(c2cccc(Cl)c2)C(=O)O3)c2ccccc21 1848355846 LQPBTOFLAKWEDG-AREMUKBSSA-N 465.981 5.172 0 40 JKAB Cc1cccc(C(=O)N2CCC3(CCCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)c1 2037949610 BVMFJYMWBMXINB-MHZLTWQESA-N 490.688 5.944 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCCCC4)c(Cl)c3N2)cc1 866970 BRRQZDUDQMAJCQ-CVEARBPZSA-N 456.896 5.222 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 875359 NOIMUTNVFJBENJ-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB COc1ccc2cc(CN(C(=S)Nc3cccc(Cl)c3)C3CCCCC3)c(=O)[nH]c2c1 883138 IEUBRONPGKQRFB-UHFFFAOYSA-N 456.011 5.722 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1 1223934 DBMBPYFGCOVZKU-UHFFFAOYSA-N 478.021 5.838 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1 1236157 DNZIAVZTLXZHRE-HSZRJFAPSA-N 454.567 5.187 0 40 JKAB Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc3c(c(-c4ccco4)c12)CCC3 1242965 VGIYWTOJJVJNFE-UHFFFAOYSA-N 454.349 5.642 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2ccco2)cc1 1341616 PDSJTHNPDIVNRG-HSZRJFAPSA-N 452.576 5.182 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1 1341734 XJPNJWDHCZTCMI-VWLOTQADSA-N 493.991 5.728 0 40 JKAB C[C@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1 1381862 MFBVJYRUUQAENQ-HNNXBMFYSA-N 458.867 5.941 0 40 JKAB CC[C@@H](N[C@H](C)c1ccccc1)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 1643425 LEEIPUVFEJZPMX-FUFSCUOVSA-N 479.620 7.157 0 40 JKAB CC(C)(C)C(C)(C)c1ccc(OCCSCCOc2ccc(C(C)(C)C(C)(C)C)cc2)cc1 1759977 SSHDHMIFNIJAEH-UHFFFAOYSA-N 470.763 8.525 0 40 JKAB Cc1ccc(OCCSc2nnc(-c3ccc(NC(=O)c4ccccc4F)cc3)n2C)cc1 1899868 BNBDZCOKENUABS-UHFFFAOYSA-N 462.550 5.353 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 2128577 UHZPDKWCDLNDGN-UHFFFAOYSA-N 488.922 6.337 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc(Br)c1O 2170138 NOMVNYHMKRHWQT-LZYBPNLTSA-N 486.746 5.582 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(F)cc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 2306079 YJOSFOJDEZXBSS-ZEQRLZLVSA-N 495.341 5.945 0 40 JKAB Cc1cc(C)nc(NC(NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)c1 2325319 NFKNEWSTLIXWOC-UHFFFAOYSA-N 460.205 5.668 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Br)cc2)no1 2417244 WTWYHICZNQMYQU-GOSISDBHSA-N 471.694 5.255 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1 2438267 RDELQKUCBQXGMS-UHFFFAOYSA-N 464.978 5.717 0 40 JKAB O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 2636945 VFRDRZJBWXIMEN-UHFFFAOYSA-N 465.431 5.354 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 2704345 QQGUZDDFLKNKDC-RUZDIDTESA-N 469.493 5.056 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2C)n2ncnc2N3)cc1OC 2707193 ZMYJCBXNKNDYFE-FTJBHMTQSA-N 452.514 5.164 0 40 JKAB CCc1ccccc1-n1c(S)nnc1-c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)F 2791223 GDAPWKBNFQXMTD-MJGOQNOKSA-N 452.534 5.345 0 40 JKAB CCOC(=O)c1c(CSc2ccccc2)n(C2CCCCC2)c2cc(Br)c(O)cc12 3114711 OKHZCIFCEKTVHO-UHFFFAOYSA-N 488.447 7.084 0 40 JKAB biogenic Cc1ccc(N(C(=O)c2ccc3ccccc3n2)C2(C(=O)Nc3c(C)cccc3C)CCCC2)cc1 3143297 VTJMVMYGISENPF-UHFFFAOYSA-N 477.608 6.758 0 40 JKAB COc1ccc(-c2nn(CN3CCC(Cc4ccccc4)CC3)c(=S)n2-c2ccccc2)cc1 3221936 MBXZKSOXUVVZLZ-UHFFFAOYSA-N 470.642 5.991 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N(C)[C@]3(c4ccccc4Cl)CCCCC3=O)cc12 3231037 AZLOXIHWKRXDTK-SANMLTNESA-N 496.007 6.299 0 40 JKAB CCN(C(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3Cl)c2s1)C1CCCCC1 3276195 DTHFINISJURZDJ-UHFFFAOYSA-N 459.999 5.387 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc1 3277689 KMAUDLYYMNHCPX-UHFFFAOYSA-N 482.653 6.303 0 40 JKAB O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 3293857 OJOAJCXYLDRLJX-UHFFFAOYSA-N 489.852 5.184 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3nncn3-c3ccccc3)cc2)cc1 3298145 BAROEJGZHIOMAM-UHFFFAOYSA-N 472.614 6.478 0 40 JKAB CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C)cc1)c1ccccc12 3368581 CIKJUFFYPWCOEH-UHFFFAOYSA-N 451.544 5.961 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)Nc1cccnc1Cl 3370307 VFMOAKNQVYQMAL-UHFFFAOYSA-N 458.326 5.461 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)[C@@H]1CC(=O)N(CCc2ccccc2)C1 3414291 ATWPTNCLQHZCTH-OAHLLOKOSA-N 460.386 5.147 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F 3446819 GTJHNIBJRBBJPN-UHFFFAOYSA-N 484.499 5.908 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1ccccc1Br 3501989 DAWRTSWOBHRUQL-UHFFFAOYSA-N 498.377 5.077 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)c1C 3655507 OTWBRHRDRHWDNA-QGZVFWFLSA-N 492.369 6.449 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NCCOc3ccccc3)sc2c1 3668595 WFYXGDICTTWIRR-UHFFFAOYSA-N 477.611 5.144 0 40 JKAB CC(=O)Oc1ccc([C@@]2(C)CC(C)(C)NC(=S)N2c2cccc(C(F)(F)F)c2)c(OC(C)=O)c1 3669319 RPJSIPROPRZLEP-HSZRJFAPSA-N 494.535 5.335 0 40 JKAB CC(C)N(CCN1C(=O)CS[C@H]1c1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(C)C 3990514 XWLLOXGQVBTCRV-QHCPKHFHSA-N 466.569 6.191 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 8387323 YKVBNSJSEMKVBT-OAHLLOKOSA-N 472.607 5.353 0 40 JKAB Nn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1Cl 8645210 MBJKTEINDXNJPA-UHFFFAOYSA-N 463.177 5.003 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 8686647 WKOXYIKIELUZSJ-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB aggregator CCc1cccc(CC)c1NC(=O)[C@H](C)n1cnc2sc(C)c(-c3ccc(F)cc3)c2c1=O 8717836 JRWVHSLEGCQHTA-HNNXBMFYSA-N 463.578 5.897 0 40 JKAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 8833190 QFWHXSUAKSNDQG-UHFFFAOYSA-N 489.453 6.266 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(OCCC(C)C)c2)n1 8846123 BUGHIYNURWDEMC-RUZDIDTESA-N 472.516 5.810 0 40 JKAB COc1cccc([C@H]2Nc3ccc(C)cc3[C@H](OC(C)=O)C2(C)C)c1OCc1ccc(Cl)cc1 8846816 DLLCLBJQUDFVMK-SXOMAYOGSA-N 480.004 7.033 0 40 JKAB CCOc1cc(CN(C(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)C2CC2)ccc1OC(F)F 8879339 RVDCQVRZKCFNLD-JOCHJYFZSA-N 494.966 5.286 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3ccc(-c4ccccc4)cc3)c3ccccc32)c1 8927838 DPWSMSMLOKFNIR-WJOKGBTCSA-N 461.561 5.978 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(C)c(Cl)ccc3s2)cc1 8956099 DFMUJEAOKZCRKK-UHFFFAOYSA-N 471.991 5.620 0 40 JKAB Cc1ccc([C@H](NC(=O)CCCCCCCCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 9085867 FMBXGEHLKSTXAM-GDLZYMKVSA-N 482.624 6.228 0 40 JKAB Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccc(Cl)cc3)s2)cc1 9164985 WYAQCMDDMLOCFA-UHFFFAOYSA-N 467.019 7.103 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4ccccc4)nc(NCCc4ccccc4)c23)CO1 9191470 NEUHDFOSVPHMKY-UHFFFAOYSA-N 461.656 6.490 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)c1 9206259 YHPTVFHGWVAWBD-UHFFFAOYSA-N 498.926 5.445 0 40 JKAB Cc1cc(C)c(C(=O)Nc2ccccc2C)c(SCC(=O)Nc2nc3ccccc3s2)n1 9250107 HAXSLSGKWTXRBD-UHFFFAOYSA-N 462.600 5.600 0 40 JKAB C[C@H](OC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)Nc1cc(Cl)ccc1Cl 9253263 FNDZMGJOGSOTQD-ZDUSSCGKSA-N 486.442 5.811 0 40 JKAB COCCn1c(S[C@@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)nc2ccccc21 9284199 VJUXNHUPMLDKJR-ZDUSSCGKSA-N 474.558 5.204 0 40 JKAB O=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)c1ccccc1 9390857 ONSDRQRMQAFOLS-UHFFFAOYSA-N 486.641 5.075 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)cc(Br)c2O[C@@H]3c2ccncc2)cc1 9462459 NBBMDZCTBXEDIO-IFMALSPDSA-N 499.206 6.157 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCC(C(C)(C)C)CC3)N=C2c2cccc(F)c2)cc1 9599193 KMBRSRJLQVIDAO-UHFFFAOYSA-N 481.637 6.340 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)cc1Cl 9612074 XUZIRZRZSKTDFW-UHFFFAOYSA-N 463.006 5.651 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C2CCCCC2)no1 9631705 QCMXAVLCMCRUFL-UHFFFAOYSA-N 461.591 5.555 0 40 JKAB COc1ccc(-c2[nH]c(-c3ccc(C)cc3)nc2SCC(=O)Nc2ccc(OC)c(OC)c2)cc1 9674191 XDYNQGUBBHUPGD-UHFFFAOYSA-N 489.597 5.809 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccccc2OCC)nc2c(oc3ccccc32)c1=O 9749556 CPDPWXHPMNQOAI-UHFFFAOYSA-N 451.548 5.072 0 40 JKAB O=C(CNc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1)Nc1cccc(Cl)c1 9908076 CVQBGAJRWZXORF-UHFFFAOYSA-N 481.894 5.341 0 40 JKAB O=C(c1ccccc1)c1cnc2cc3c(cc2c1N1CCN(c2cccc(Cl)c2)CC1)OCCO3 9969422 FIVCOPMLBDUEBN-UHFFFAOYSA-N 485.971 5.217 0 40 JKAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(CSc2ccccc2)cc1)S(C)(=O)=O 10329049 KHBQGESYORLAGR-GOSISDBHSA-N 489.062 5.734 0 40 JKAB Fc1c(F)c(F)c(CSc2nnc(COc3ccccc3Cl)n2C2CC2)c(F)c1F 11065730 NYQCMYHCRWFHOW-UHFFFAOYSA-N 461.843 5.833 0 40 JKAB COc1cc(C(=O)Nc2c(-c3cc(=O)oc4cc(C)cc(C)c34)oc3ccccc23)cc(OC)c1OC 11865185 JHAKYYMHSJJNBD-UHFFFAOYSA-N 499.519 6.101 0 40 JKAB biogenic CCCCc1nc2cc(NC(=O)c3ccccc3Cl)c(C)nc2n1Cc1ccc(Cl)cc1 12484829 NQANUEVFXHXJJW-UHFFFAOYSA-N 467.400 6.690 0 40 JKAB CC(C)(C)c1ccc(-c2cc(NC(=O)CSC/C=C/c3ccccc3)n(-c3ccccc3)n2)cc1 12644494 JNSQLKYSSKYQOD-JLHYYAGUSA-N 481.665 7.222 0 40 JKAB C[C@@H](NC(=O)c1ccco1)C(=O)NC[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 13003953 KOASLHAMOAKJAL-YKSBVNFPSA-N 477.564 5.495 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(Cl)c2)c1 13025846 PPSMTSPUHXZOSE-QHCPKHFHSA-N 452.938 5.389 0 40 JKAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)Nc1c(Cl)cc(Cl)cc1Cl 13040373 CHQZWNOKRMJXAH-UHFFFAOYSA-N 482.717 5.353 0 40 JKAB O=C(CSc1ccc2ccccc2c1)OCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 13133923 AEODJTOEQNDAOQ-UHFFFAOYSA-N 485.008 7.181 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3sc4c(c3c2=O)CCC4)c(C)c1 13138336 UGDJOQPIYHCYRR-IRXDYDNUSA-N 481.687 5.149 0 40 JKAB COc1ccccc1CN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)o1 13497340 BHOAMCKZNNPHCE-XMMPIXPASA-N 466.603 5.491 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498089 WFQFOFYWMOVLCC-AREMUKBSSA-N 493.604 5.221 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 13498339 BRPYHXAXYHHAMH-RUZDIDTESA-N 467.034 5.773 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)COc2ccc3ccccc3c2)c1 13593639 GOKPYWXTNKSFGL-MOZWKJSSSA-N 475.585 5.131 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c1C 13646963 YXAANWJVXWQBCH-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 13928706 SHFLJRZERYDVJW-UNOMPAQXSA-N 451.837 5.051 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nc2c1 13954963 LIUPUSRNAQIEGK-UHFFFAOYSA-N 467.377 7.885 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1cccnc1Cl 14129087 XYPGMBSUCGRCEV-UHFFFAOYSA-N 460.346 5.019 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1ccccc1Cl 14272336 KNPVDRIVLLUPCC-UHFFFAOYSA-N 450.922 6.298 0 40 JKAB CCC[C@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(C)cc(C)cc1C 14414933 PYOGBWTVZPMQLZ-SFHVURJKSA-N 485.477 5.414 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)cc1F 15669804 LEQFFHYHMBSQBV-MRXNPFEDSA-N 496.494 6.342 0 40 JKAB c1ccc(-c2csc3nc(-c4cccnc4)nc(NCC45CC6CC(CC(C6)C4)C5)c23)cc1 16044815 PHWATKSNOIIEAB-UHFFFAOYSA-N 452.627 7.049 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@]2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1 16138907 SUBKCYUIIQFQAV-GDLZYMKVSA-N 474.589 6.225 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)CCc2cnn(-c3ccccc3)c2)c2ccccc2)c1 16257610 BBGVUSOSIAHNGV-MHZLTWQESA-N 453.542 5.345 0 40 JKAB CCOc1cc(CNCCc2ccccc2)cc(Br)c1OCc1ccccc1F 16688728 PLGZFJKJTTVAEZ-UHFFFAOYSA-N 458.371 5.898 0 40 JKAB COc1cc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1Cl 16956595 ARXRFQLXICXIOC-UHFFFAOYSA-N 484.965 5.153 0 40 JKAB CCCCCc1cc(OC(=O)CCCN(CC)CC)c2c(c1)OC(C)(C)[C@H]1CCC(C)=C[C@H]21 17121335 AQPWWRKGDSHBSA-ZEQRLZLVSA-N 455.683 7.058 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc(OCC)c1OCC 17307117 JPTBIMSHCWNNPB-UHFFFAOYSA-N 454.567 5.070 0 40 JKAB CCSc1nc2n(n1)[C@H](c1ccc(Cl)cc1Cl)C(C(=O)Nc1ccccc1OC)=C(C)N2 17316883 OCMQTYWDBWZCEY-LJQANCHMSA-N 490.416 5.633 0 40 JKAB Cc1ccc(Nc2nc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cs2)cc1 19809613 QZFIBJYCNPDPLS-UHFFFAOYSA-N 468.626 5.743 0 40 JKAB COc1ccc(N2C(=O)CS[C@H]2c2ccc([C@H]3SCC(=O)N3c3ccc(OC)cc3)cc2)cc1 19927422 QHALKCGCASQALW-WMPKNSHKSA-N 492.622 5.261 0 40 JKAB CCCCC1=C(C)/C(=C\c2[nH]cc(C)c2C)N=C1Cc1[nH]c(/C=C2/N=CC(C)=C2C)c(C)c1CCCC 20111249 NTZQFUWXKCWTBC-CKBZQNFZSA-N 496.743 8.917 0 40 JKAB biogenic COc1ccc(CCNC(=O)c2ccccc2NC(=O)/C(=C/c2ccco2)c2ccccc2)cc1OC 20241987 QWHLFOHRVVRVPT-LKUDQCMESA-N 496.563 5.449 0 40 JKAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20486835 LUUNHHJLFRJBJG-LJQANCHMSA-N 487.021 5.038 0 40 JKAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(Cl)cc2Cl)n2c1nc1ccccc12 20675492 YZTZMGTUGPFYEO-WOJBJXKFSA-N 460.361 5.259 0 40 JKAB O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc21 20766835 OERLYYWIDKQEHL-UHFFFAOYSA-N 479.360 5.526 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CSc3ccc(Cl)cc3)c2)cc1 22534757 DBMRLCJDZCCETC-UHFFFAOYSA-N 453.007 6.621 0 40 JKAB O=C(Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 22713397 NMADWXUQNVSNFG-UHFFFAOYSA-N 477.303 6.306 0 40 JKAB CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3cccc(Cl)c3)C[C@@H]12 25184446 ATKMJTOMDZRCRQ-XNMGPUDCSA-N 491.422 5.654 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(CC)cc2)cc1 27525195 JUZQXMCGGZNZJQ-UHFFFAOYSA-N 488.613 5.538 0 40 JKAB Cc1nn(Cc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)c(C)c1Br 27980586 IXULTLCCZTXAMA-UHFFFAOYSA-N 476.680 5.828 0 40 JKAB O[C@@H](CNC1CCCC1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 28296558 ONVQNPHPRUTTJG-MHZLTWQESA-N 460.621 7.022 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(F)cc3)ccc2Cl)cc1C 30857681 HPQZZTWDRGVJSW-INIZCTEOSA-N 460.958 5.388 0 40 JKAB Cc1cccc(COc2ccccc2C(=O)OCC(=O)Nc2cccc(Br)c2)c1 32708053 SPEARACBWWGQAI-UHFFFAOYSA-N 454.320 5.132 0 40 JKAB Cc1cc(SCC(=O)Nc2ccccc2C(C)C)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087602 VDFANFAGNOOJOJ-UHFFFAOYSA-N 483.659 5.182 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3cccc(C)c3C)c(Br)c2)cc1 33668498 SDWNBQUQXALBHZ-UHFFFAOYSA-N 453.380 6.004 0 40 JKAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)Nc2cc(C)ccc2C)CCN(Cc2ccccc2)C3)cc1 35456443 SERLQMXRPMAXOE-UHFFFAOYSA-N 492.623 5.033 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3nc(-c4ccccc4)c(NC(=O)c4ccccc4)s3)no2)cc1 35671725 FDPZBYZVSOYCNV-UHFFFAOYSA-N 496.548 5.978 0 40 JKAB CCOC(=O)Cc1ccc(-c2nc3cc(-c4ccccc4)cc(Br)c3o2)cc1Cl 41127459 KBMFJALNGAVBPE-UHFFFAOYSA-N 470.750 6.683 0 40 JKAB CCOC(=O)c1c(N[C@H]2OC(=O)c3ccccc32)sc(C(=O)Nc2ccccc2C)c1C 44827197 PBNAJWBPLJFTLU-NRFANRHFSA-N 450.516 5.075 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1C 44886002 CBRNLRMDZPTTFA-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NCc5ccc(Cl)cc5)C4)nc23)cc1 49421293 JOVFKCHJUHNQGI-LJQANCHMSA-N 493.032 5.146 0 40 JKAB CCCN(CC(=O)c1cc(C)n(Cc2ccc(F)cc2)c1C)Cc1nnc(-c2ccco2)o1 57380575 AZFRYINPLZXQDH-UHFFFAOYSA-N 450.514 5.030 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3ccsc3c2=O)c(C)c1 57488600 VKDWGOCQEPOATN-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cn1-c1ccc(Cl)cc1 67245417 ZWWMQIZWRKUHGB-UHFFFAOYSA-N 483.833 6.260 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2ccc(C)c(C)c2)nc1 67294736 XWJGFDLTUAIMGL-PNHLSOANSA-N 462.347 6.000 0 40 JKAB COc1cccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCC(=O)N2CCC(C)CC2)c1 97653922 IBKAWPLOQTXFPE-XYGWBWBKSA-N 491.657 5.554 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 100174922 AKGZGYCPEILHJF-NVZAOBSCSA-N 473.742 6.847 0 40 JKAB COc1cc2nc(SCCc3ccccc3)n(Cc3ccccc3Cl)c(=N)c2cc1OC 100927652 NNWGKCICMQMCKR-UHFFFAOYSA-N 466.006 5.569 0 40 JKAB COc1ccc(C(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C=C(c2ccc(Cl)cc2)N3)cc1 101013316 OBNXRSAYQLPPST-JOCHJYFZSA-N 492.366 5.902 0 40 JKAB Brc1cccc(NN=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c1 101106315 UVOHPHMREGKMIY-UHFFFAOYSA-N 465.401 6.533 0 40 JKAB Cc1ccc(OC(=S)O[C@@H]2C[C@H]3C=C[C@H]4C[C@@H](OC(=S)Oc5ccc(C)cc5)C2[C@@H]34)cc1 104286788 ZPBXGQBEJXNORK-YLYSBGBMSA-N 466.624 5.943 0 40 JKAB COC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 105093773 PHEWBWWJXIVUSF-HSZRJFAPSA-N 464.974 5.022 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 106536259 GEQAKVQGBSMXMJ-NCYKPQTJSA-N 469.368 5.124 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc(OC)c1OC 214412430 WHVATCQCMWMQAA-CAOOACKPSA-N 454.331 5.256 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O)Nc1ccccc1 214511023 DWOZZGNRUGRDTD-YZSQISJMSA-N 494.572 6.094 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 222556848 PZSIDAUVKKWKFW-OAQYLSRUSA-N 467.462 5.559 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 222656167 SVSVCQFJKDWEPY-HXUWFJFHSA-N 451.394 5.013 0 40 JKAB Cc1ccc([C@H](NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2)c(C)c1 222675288 OYWUNHTZUJJUEZ-AREMUKBSSA-N 486.584 5.034 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 222749688 LTKSNBVQIWWRMA-NRFANRHFSA-N 451.394 5.013 0 40 JKAB CC[C@@H](C(=O)NCc1ccc2ccccc2c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222808778 HOXDKNKQWSAVKQ-FQEVSTJZSA-N 465.402 5.008 0 40 JKAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 222936740 MEAKHEMRYMOLDM-RTWAWAEBSA-N 456.409 5.733 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 223009853 HNJARGVKVDYCRV-QGZVFWFLSA-N 465.421 5.484 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223024009 CLVCIGHPIMZKNM-CYBMUJFWSA-N 490.258 6.175 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223027309 VTCIDKCWMNEPRX-MHZLTWQESA-N 492.641 5.037 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 223421952 NASAWVJKMRPCQV-UFHPHHKVSA-N 472.629 5.237 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccc(OC)cc2)cc1 223433287 AJESMBZAIFANRI-SXOMAYOGSA-N 484.625 5.452 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223452787 SNOQFMARMVRZNS-NRFANRHFSA-N 452.639 5.259 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 223478579 UGRHFWFTHSOESB-RBJSKKJNSA-N 472.629 5.237 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223603930 YIIADIZXGAQZPB-HSZRJFAPSA-N 461.071 5.936 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223604338 LSWWPUSJDYEJFG-JOCHJYFZSA-N 481.489 5.950 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)cc1C 223706276 PCRXJONQEFFOMY-KCWPFWIISA-N 490.619 5.376 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223737768 QTAHRRKZKJJVBD-FGZHOGPDSA-N 490.412 5.574 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)cc1 223826428 XGKYJDCMNZFJLF-IZZNHLLZSA-N 454.599 5.757 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223929931 VPRQOKSDDNGKJT-KRWDZBQOSA-N 477.432 5.411 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224032262 UGQHWTLDRPMPCI-NRFANRHFSA-N 465.421 5.138 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1ccc(C(C)(C)C)cc1 224181588 WVUAKRGJNZXFHV-UHFFFAOYSA-N 458.385 7.131 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccc(C)c(C)c1 224293081 JURVMJIUFRBTMJ-UHFFFAOYSA-N 465.593 6.734 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1CSc1ccc(Cl)cc1 224350024 ARGFCLQLKIQETO-UHFFFAOYSA-N 490.024 7.472 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 224350943 RQQYGMMWFMESCX-CLJLJLNGSA-N 474.029 7.043 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 224521243 WSEPQQPUUXHLDJ-DEOSSOPVSA-N 475.460 6.019 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccc(Cl)c(C)c1 224543961 WVGRIUNRHHLVJA-UHFFFAOYSA-N 492.772 6.780 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224789805 BXNAFCYQPAWTOX-MUUNZHRXSA-N 454.614 5.236 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224793664 MGYIZFPWZCULRO-AREMUKBSSA-N 497.466 6.009 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C)ccc2C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224832446 WGYBLIBHORWZIZ-UHFFFAOYSA-N 487.021 5.429 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 224880894 BPVLSNQFCKPTNP-INIZCTEOSA-N 453.435 5.170 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 224902138 TWIMYLWNHCANBO-QGZVFWFLSA-N 451.394 5.096 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 224943283 SZBZGSKXXDOCKE-HNNXBMFYSA-N 471.425 5.309 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)ccc2Cl)cc1 224954566 LDDNZGANEKLEEK-UHFFFAOYSA-N 484.021 5.692 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)C 225061882 LKBPEZNMBDXXEX-AREMUKBSSA-N 497.466 6.009 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCCC1 225127273 ZEAGKIBVAWTHMY-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 225210272 RQQJDZKQSHDEAT-AREMUKBSSA-N 476.592 5.614 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 225280453 BYLYINDLADDLHL-MSOLQXFVSA-N 479.448 5.828 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 225284678 KYVNBJSJDLUPAD-HHHXNRCGSA-N 492.660 5.615 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 225372239 YRXFULMRODPGRJ-LJAQVGFWSA-N 486.631 5.847 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1 225578706 GOYLXMNKBVGNPM-SVBPBHIXSA-N 482.609 5.651 0 40 JKAB Cc1cccc([C@@H](NC(=S)Nc2ccc(CSc3ccccc3)cc2)c2ccccc2)c1 225699227 KPOAAZPPFJQCNV-MHZLTWQESA-N 454.664 7.363 0 40 JKAB COc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCCC[C@@H]3C)n2)cc1 225931535 IMMAEZAVEPDLEJ-SFHVURJKSA-N 463.607 5.143 0 40 JKAB COc1cccc2c1O[C@@](C)(CCc1ccccc1)[C@H]1C[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21 257217056 CXFPUGRCYZZOEF-PFKKCJLFSA-N 493.644 6.182 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1 257266270 MCGAORAGTULMSB-SANMLTNESA-N 467.924 5.142 0 40 JKAB CC(C)Oc1ccc([C@H]2CN(C(=O)C(C)(c3ccccc3)c3ccccc3)[C@@H]3CCNC[C@H]23)cc1 257325090 WRKDBWPTVLDBQV-MPFGFTFXSA-N 468.641 5.384 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C(C)C 260941278 SGMYEWMBDFPLNQ-ROUUACIJSA-N 481.058 5.121 0 40 JKAB COc1cc(N2C(=O)c3cccc4c(N5CCCC5)ccc(c34)C2=O)ccc1-n1nc(C)cc1C 408526364 BSKFSVKLXZYZCY-UHFFFAOYSA-N 466.541 5.052 0 40 JKAB CCOc1ccc(Cl)cc1CN(C(=O)c1ccccc1)c1ccc(N2CCOCC2)c(C(=O)O)c1 408564415 CTDGQSJRPNZMNC-UHFFFAOYSA-N 494.975 5.121 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NC(c1ccccc1)c1ccccc1 408582597 DLZQEFDTVBRDSW-UHFFFAOYSA-N 476.642 5.136 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccccc3Oc3ccccc3)cc2)S(C)(=O)=O)cc1 408604818 IKISTTHSBFSDHG-UHFFFAOYSA-N 486.593 6.006 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1Oc1ccccc1 408630291 RDHIVMORYLTIEA-UHFFFAOYSA-N 492.984 5.966 0 40 JKAB COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc(Cl)c1OC 408634412 QWLBRMRPYQPVIU-DHDCSXOGSA-N 453.303 5.278 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3c(C)cccc3C)cc2)c1C 408647037 RZRAGSJIUCRENO-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 408665285 LFNXRYQHSWHAEC-DRMXPCRNSA-N 451.563 5.408 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cccc(NC(=O)c4ccccc4)c3)c3cc(C)ccc3n2)cc1 408679700 GYPQTQKCNUEAFH-UHFFFAOYSA-N 487.559 6.723 0 40 JKAB O=C(Nc1cccc(Br)c1)[C@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)O 408721396 GSJIRFHZTWFMDW-NEWJYFPISA-N 476.370 5.842 0 40 JKAB CSc1ccc(/C=C2/SC(=O)N(CNc3ccc(I)cc3)C2=O)cc1 408726076 PKZJEVSXMSJPQQ-MHWRWJLKSA-N 482.368 5.119 0 40 JKAB CCOC(=O)COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1 408805652 BLKXJNWFBAMONX-IPOZWTLPSA-N 479.622 5.683 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccc(OCc3ccccc3Cl)cc1)N2 408992691 AYGRIVQDFBTXLE-ZAUZBPKXSA-N 459.973 6.914 0 40 JKAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)c1ccc(C2CCCCC2)cc1 409000549 XJKATQYQVOOEQC-HHHXNRCGSA-N 469.581 5.502 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(Sc4ccc(Cl)cc4)s3)C2=O)c1 409013704 DFMSFVUAPSMHSZ-UNOMPAQXSA-N 484.002 5.393 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409017368 NPXTYOYVAHDMKY-RGVLZGJSSA-N 466.386 6.416 0 40 JKAB Cc1ccc(C)c(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 409067288 XHGFMCWJEQMCBQ-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccc(Cl)cc2)c1 409096473 DKQUPMSDVGBTKP-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Br)c(C)c3)nnc2-c2ccccc2)c1 409102792 UCTJDLDZJXISGN-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(I)c1OCc1cccc(F)c1 409114930 FCHJWEZEZOPSFU-UHFFFAOYSA-N 491.344 6.247 0 40 JKAB CC1(C)OC(=O)C([C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)c2c[nH]c3ccccc23)C(=O)O1 409116258 OWYKYDMAWGYDME-XMMPIXPASA-N 489.955 5.985 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 409193361 JIVRJIFWNRXVCW-SDFSPDLMSA-N 459.885 5.312 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)o2)cc1 409365905 ZLIHZIURJXSLQD-UHFFFAOYSA-N 472.781 5.902 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)C2CCCCC2)c(C)c1 409367188 JFFBXDVZCGUUIC-UHFFFAOYSA-N 483.461 5.881 0 40 JKAB Cc1ccc(OCc2ccccc2)c(-c2ccc(C(=O)O)c(Cc3ccc(F)cc3Cl)n2)c1 585265683 XUPUJLODGUHIES-UHFFFAOYSA-N 461.920 6.718 0 40 JKAB COc1ccc(OC)c(CCc2nc(CC(C)C)c(-c3cccc(Cl)c3)cc2C(=O)O)c1 585265702 YLMDGKQSVYKFFO-UHFFFAOYSA-N 453.966 6.101 0 40 JKAB CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4cccc(Cl)c4)ccc3O2)cc1 585267494 OJRXOYOKRRCBOI-GDLZYMKVSA-N 492.015 5.956 0 40 JKAB CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4cccc(Cl)c4)ccc3O2)cc1 585267695 PNFHMYXMHMJRBV-MUUNZHRXSA-N 477.988 5.566 0 40 JKAB CCOc1ccc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)C(C)C)cc1 643583746 JWNPXABDFLMNHG-UHFFFAOYSA-N 465.638 5.058 0 40 JKAB COCCCCCC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCCCCCC(=O)O 2060993556 SVQVHGUJWFIMLA-UHFFFAOYSA-N 492.515 5.546 0 40 JKAB CC[C@@H](NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12)c1ccc(C)cc1 649093 ZHJGYGJIZPUEFK-HXUWFJFHSA-N 450.489 5.532 0 40 JKAB COc1ccc(Br)cc1[C@@H]1SCCN1S(=O)(=O)c1ccc2cccc3c2c1CC3 855117 LWNZAZNYWADHOS-QFIPXVFZSA-N 490.444 5.146 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c(Br)c1 862964 ZSHBPACXXUYEDC-UHFFFAOYSA-N 480.391 5.131 0 40 JKAB COc1ccc(CCN(C(=O)c2ccco2)c2nc(-c3ccc(Cl)cc3)cs2)cc1OC 932810 NJERWZYNJWESED-UHFFFAOYSA-N 468.962 5.963 0 40 JKAB CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(Br)c2)n2nc(-c3ccccc3)nc2N1 949736 LHFZAUGFIPSWBZ-NRFANRHFSA-N 487.361 5.030 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 1333529 YNLWJJRXGMEHJX-HSZRJFAPSA-N 468.644 5.651 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)NCCc4ccccc4)n12)CC[C@@H](C)C3 1376547 RZGVDYCXKPWUHF-MRXNPFEDSA-N 479.675 5.038 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1ccccc1 1382642 RYRGXSNYQNXURS-SANMLTNESA-N 474.532 5.044 0 40 JKAB Cc1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)nc1-c1ccccc1 2085503 VGJVOLZAGUMGRH-UHFFFAOYSA-N 455.970 7.239 0 40 JKAB Cc1ccc(-c2c3c(nc4sc(C(=O)c5ccc(Br)cc5)c(N)c24)CCCC3)o1 2157625 YBPAUISVOCEQQP-UHFFFAOYSA-N 467.388 6.319 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1OC 2251694 OJPCBUHGLUNVTM-CLJLJLNGSA-N 486.959 5.470 0 40 JKAB O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2)c1ccccc1 2254605 ZMSXFQSWGOVWTA-UHFFFAOYSA-N 492.644 6.302 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@H]1c1ccccc1F 2257808 RFABZZIFJGPCDM-PKTZIBPZSA-N 460.509 5.838 0 40 JKAB CCCCn1c(SCc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2284330 YTXQQYSVVJFBOX-UHFFFAOYSA-N 479.089 7.414 0 40 JKAB COc1ccc(CSc2nc3sc4c(c3c(=O)n2C2CCCCC2)CC(C)(C)OC4)cc1 2295076 VYPDSNOMZFDMGD-UHFFFAOYSA-N 470.660 6.115 0 40 JKAB CC1(C)Cc2c(sc3nc(-c4ccccc4)nc(SCC(=O)N4CCCCC4)c23)CO1 2321676 XLAYYPULMFIJDO-UHFFFAOYSA-N 453.633 5.314 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2c(Cl)cc(Cl)cc2Cl)cc1 2344955 JBFPAFYXZHJTRT-UHFFFAOYSA-N 489.786 6.501 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12 2399108 BKYBCJPKDKFDOO-UHFFFAOYSA-N 460.411 6.704 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)cc1 2435999 NVFNEOPVROYIDR-RUZDIDTESA-N 473.956 5.860 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3C)c2C(=O)OC)C1 2737299 FRKURMFWCDQBBO-OAHLLOKOSA-N 450.000 5.809 0 40 JKAB COc1ccc(-c2c(C)sc(NC(=O)c3ccc(Cl)cc3Cl)c2C(=O)OC(C)C)cc1 2760966 POVWXZUHJWSWRU-UHFFFAOYSA-N 478.397 6.856 0 40 JKAB CC(C)Cn1c(S)nnc1-c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(C(C)C)cc1)N2 2790969 OJSAIMOKMCQFQP-WMZOPIPTSA-N 464.561 5.870 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)nc2-c2ccc(C)cc2)cc1 3250099 NKPDQWVHQTVAGR-UHFFFAOYSA-N 496.680 6.742 0 40 JKAB COc1ccc(OC)c(-n2c(SCC(=O)c3ccccc3F)nnc2-c2ccc(C)cc2)c1 3277728 BTZBFCTUCSNPBF-UHFFFAOYSA-N 463.534 5.374 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)c1ccc(Br)cc1 3287077 XQWLNNISEVADHI-OAHLLOKOSA-N 490.492 6.562 0 40 JKAB C[C@@H](OC(=O)C1(c2cccc(F)c2)CCCC1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 3320542 FVBNDLBOQWOTKK-CYBMUJFWSA-N 457.851 5.880 0 40 JKAB COc1cc(/C=C/C(=O)O[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1OC 3331620 FEHKVAYPMCITFZ-FQFCXHBISA-N 471.509 5.374 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)c1cc2ccccc2o1)Nc1ccccc1Br 3428088 BCZMQUUNSXLBCB-UHFFFAOYSA-N 453.292 5.069 0 40 JKAB CCCCCN(CCCCC)CC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@@H]1CC=C1C=C(C(C)C)CC[C@@H]12 4804093 WMBWPJZWAYTXBH-XIMCBQERSA-N 485.797 8.347 0 40 JKAB COc1ccc(OCCCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 8606470 WNFFGBUZOPPRFI-HXUWFJFHSA-N 490.003 6.078 0 40 JKAB CC(=O)N(c1nc(CSc2nc3nc(C)cc(C)n3n2)cs1)c1c(C)cc(C)cc1C 8621658 DXPGYENYAUOZOM-UHFFFAOYSA-N 452.609 5.100 0 40 JKAB O=[S@](CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 8762160 WJCFXHKWAMAZPX-MHZLTWQESA-N 460.209 6.344 0 40 JKAB CCOCN(C(=O)Cn1c(-c2ccc(OC)cc2)nc2ccccc21)c1c(C)cccc1CC 8779671 VOHPGXQBXBQGTE-UHFFFAOYSA-N 457.574 5.610 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)c1Cl 8900095 COGAGXPQOKMQHM-UHFFFAOYSA-N 493.749 7.228 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1 8902141 NMEIUIGRKNWDGI-KPKJPENVSA-N 477.992 5.671 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4cc(C)cc(C)c4)cc3n2)cc1 8921334 GQMZEZOIVIFLFL-UHFFFAOYSA-N 492.048 6.160 0 40 JKAB Cc1ccc(C)c(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)c1 8921557 PTZWOROCLABMIU-SANMLTNESA-N 478.386 5.116 0 40 JKAB COc1ccc(CCNC(=O)C[C@@H](C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC 8983404 IBCWWKVEWRMZAT-HXUWFJFHSA-N 476.573 5.210 0 40 JKAB O=C(c1ccccc1)[C@H]1[C@@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@H]2C=Cc3ccccc3N12 8997411 LSYXIWVSRQLKKR-LNHQPZRBSA-N 496.566 5.680 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@]32CCOC(C)(C)C2)cc1 9071603 HPYNXNDLAQDAFI-NZQKXSOJSA-N 457.368 5.287 0 40 JKAB CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N(CC)c3ccccc3)ccc2Cl)cc1 9138129 NDVWCVJWKZQMEK-UHFFFAOYSA-N 458.967 5.206 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4OC)nn32)cc1 9185437 JHYAANJLUSJRFW-GWXORZSJSA-N 481.556 5.094 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc(O)c3)sc2c1 9187388 CDAVTGKWSAYLSJ-QFIPXVFZSA-N 470.506 5.257 0 40 JKAB CCn1c(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)nnc1-c1ccncc1 9257205 YDFIVPYALUUTGP-UHFFFAOYSA-N 451.621 5.058 0 40 JKAB O=C(c1cccc(Oc2ccccc2)c1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3 9273148 ULONAIITQUCUIN-UHFFFAOYSA-N 495.560 6.102 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccc(Cl)cc1 9295700 QIDWQLGZCSEXNT-XKZIYDEJSA-N 470.377 6.809 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](c2ccccc2)C2CC2)c1 9314931 WFSWKLBDOGQGQJ-HSZRJFAPSA-N 472.969 5.185 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2cccc(Oc3ccccc3)c2)N1C[C@@H]1CCCO1 9408913 ZQAVNWQPNJZIST-KDYSTLNUSA-N 467.525 5.299 0 40 JKAB COc1cccc(Oc2cn[nH]c2-c2ccc(OCc3ccc(Br)cc3)cc2O)c1 9410814 MIWGWZMTXTYDSB-UHFFFAOYSA-N 467.319 5.925 0 40 JKAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@@](=O)C2)C1(c2ccc(Cl)cc2)CCCC1 9413877 HTDHRXRSRRBMGW-WJOKGBTCSA-N 474.413 5.392 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)cc1 9525775 NTETVBLGKLSYHR-UHFFFAOYSA-N 496.563 5.881 0 40 JKAB Cc1cc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(C)n1CCC1=CCCCC1 9585821 QQXOBNLKRCBFHZ-UHFFFAOYSA-N 485.679 5.127 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)NCc1ccc(C)cc1 9674351 OKFWJNQJJJBICO-DNQXCXABSA-N 482.609 5.154 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)n1-c1ccccc1 9779202 UFZHCYVCHRBBMW-QGZVFWFLSA-N 487.585 5.080 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)c1 9905979 SYJQEMBNZFFGKB-SSEXGKCCSA-N 488.543 6.318 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1)c1ccc2c(c1)OCO2 10003772 NMBDHTQRGSTJNN-UHFFFAOYSA-N 486.336 5.657 0 40 JKAB COc1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1Cl 10332340 CGCXUABEEIQFDL-UHFFFAOYSA-N 479.385 5.221 0 40 JKAB O=C(CCCS(=O)(=O)Cc1ccccc1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 10687136 WISZASFOTNCPBQ-UHFFFAOYSA-N 469.415 5.451 0 40 JKAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCCCOC1CCCCC1 11356048 LBBZRFIKFYDCFS-KRWDZBQOSA-N 485.675 5.129 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccc(Cc2ccccc2)cc1 11617470 ORFYMUDIEVPQJV-UHFFFAOYSA-N 480.658 7.747 0 40 JKAB Clc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc3noc(-c4ccccc4)c3c2)cc1 12292815 LYSUZTNPEXHKKC-GGXMVOPNSA-N 477.951 7.391 0 40 JKAB COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccc(C)cc3)n2)cc1OC 12415807 WXEMIZNVQFSBJN-UHFFFAOYSA-N 486.553 5.054 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)Oc1c(Cl)cc(Cl)c3ccc(C)nc13)oc1ccccc12 12528827 VTBBRHXFUHZSNU-CQSZACIVSA-N 495.362 7.164 0 40 JKAB C[C@@H](OC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)c1ccc(Br)cc1 12549328 UDVHKAAKPPLOGM-SECBINFHSA-N 466.542 5.603 0 40 JKAB Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)Cc4ccccc4)sc3nc2c1 12635892 XQHHZPRVRGBWCA-UHFFFAOYSA-N 457.599 5.459 0 40 JKAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)Nc1cccc(Br)c1 12801553 KPWCEVGZHNDWJN-CYBMUJFWSA-N 482.407 5.643 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(CCCC)cc4)nc3cc2Cl)cc1 12861119 FHRBLIPVXHVWDJ-UHFFFAOYSA-N 477.008 6.848 0 40 JKAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)N1N=C(c2cccs2)C[C@@H]1c1ccco1 13014711 MVOHMUANWVYGAT-MRXNPFEDSA-N 488.516 5.773 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498079 VWQWEZMSPZILRO-AREMUKBSSA-N 464.606 5.567 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499562 ZRLXLMAMROESQU-DEOSSOPVSA-N 464.658 5.563 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 13502400 VBRBBYUMNLKZLW-HHHXNRCGSA-N 469.585 5.430 0 40 JKAB CCOc1ccccc1NC(=O)N([C@@H](C)c1ccccc1)[C@@H]1CCn2c1nc1ccccc1c2=O 13975429 SOPVWDQOGYVMHP-YADARESESA-N 468.557 5.535 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nnc(-c5cccs5)n4n3)c2)cc1 14055514 TYKBNVVCUIIYNG-UHFFFAOYSA-N 453.571 6.070 0 40 JKAB COc1ccc(Br)cc1-c1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1 14135903 GSBGJHJVELQKDB-UHFFFAOYSA-N 479.421 5.033 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)c1 14153642 XUQDOAIXXWKVPQ-UHFFFAOYSA-N 450.894 5.288 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc5ccccc5c4)c3)oc2c1 14270602 KWIFNAKNYDKQCS-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB CN1C(=S)S[C@@H](c2ccc(Br)cc2)N(C)[C@H]1c1ccc(Br)cc1 15081035 RYLZKTYONBXSTH-CVEARBPZSA-N 472.271 5.804 0 40 JKAB CCCCOc1ccc2nc(N[C@@](NC(=O)CCCC)(C(=O)OCC)C(F)(F)F)sc2c1 15276999 HAVGMSGQNGLWNJ-FQEVSTJZSA-N 475.533 5.015 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1S(=O)(=O)N1CCCCCC1 16021421 CRDYWJODJRKUCH-UHFFFAOYSA-N 490.931 5.184 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3)CC2)cc1 16291920 YGDGROZDLLAOKT-UHFFFAOYSA-N 499.998 6.123 0 40 JKAB COc1ccc(CCNc2oc(Cc3cccc4ccccc34)nc2P(=O)(OC)OC)cc1OC 16806407 UXAIEHXFAGKKNC-UHFFFAOYSA-N 496.500 5.202 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2Cl)CN1c1ccc(Cl)cc1 16902886 RULIEVQNBUAMIH-PXNSSMCTSA-N 496.394 5.304 0 40 JKAB O=C1C[C@H](c2ccccc2F)Cc2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)ncc21 19899782 QQXPYNMSWQEMLR-XMMPIXPASA-N 492.598 5.440 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)c2ccccc2)cc1 20047227 KBHHIWMBFRHMEW-MHZLTWQESA-N 470.594 5.624 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2)cc1 20049956 VCINLBASVGEBOX-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB Cc1cc(N[C@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)ccc1Br 20178427 KMVZYZQYNDZZDH-HXUWFJFHSA-N 454.755 6.662 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 20235274 XGRKUCSCJBCDIR-UHFFFAOYSA-N 472.994 5.053 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CN(c4ccc(Cl)cc4)S(C)(=O)=O)cc3)sc2c1 20236934 LQCRHLFCLCNTLL-UHFFFAOYSA-N 486.018 5.330 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)N3c4ccccc4Sc4ccccc43)c2)cc1 20451912 XCOHVMHBRYBACM-UHFFFAOYSA-N 493.632 8.071 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4cccnc4)n3[C@H]3CCCC[C@@H]3C)n2)cc1OC 21275059 MGBRXMLVFSRRKT-LPHOPBHVSA-N 492.605 5.451 0 40 JKAB Cc1ccc(-c2noc(CN(C(=O)c3cccc(OCc4ccccc4Cl)c3)C(C)C)n2)cc1 22255432 AILDEOCQHNJGRV-UHFFFAOYSA-N 475.976 6.328 0 40 JKAB CCCN(Cc1nc(-c2ccc(Cl)cc2Cl)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22256013 DIOMDWHWXYEYCB-GOSISDBHSA-N 487.431 6.007 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c2ccccc2)cc1 22515067 RZLPBVNVHUKEPJ-LJAQVGFWSA-N 498.648 6.240 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 22527165 ACBAPYJCFIFSJH-HSZRJFAPSA-N 453.007 5.822 0 40 JKAB CCOc1cccc2sc(N(C[C@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)nc12 22889350 HYAODOMHZFRTFB-HSZRJFAPSA-N 486.637 6.429 0 40 JKAB CCOc1cc(CN(C(=O)c2cc3cc(OC)ccc3nc2C)C2CC2)ccc1OC(F)F 25812754 PYRSUEBBHHUTRO-UHFFFAOYSA-N 456.489 5.357 0 40 JKAB O=C(NC[C@@H]1CCCO1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 27017455 IPHIHWUIVUUFCC-IOCYEQIYSA-N 476.960 5.198 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3cccc(C)c3C)CC2=O)cc1 27792631 DBPCCWJICRJPAI-NRFANRHFSA-N 455.558 5.261 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2F)s1)c1cc(-c2ccccc2)nc2ccccc12 27795242 XSIGOEKLPKEUFF-UHFFFAOYSA-N 472.570 6.437 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1)c1ccccc1 30866939 XITCAVSCVDIVQX-RUZDIDTESA-N 497.636 5.156 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)c4[nH]nc(-c5ccco5)c4[C@H]3c3ccccc3F)c2c1 31807532 JGMLXVKCVMEUEB-RUZDIDTESA-N 456.477 5.087 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)c4cccs4)cc3s2)c1 33000781 UCIWLBDUSRKYBH-UHFFFAOYSA-N 453.614 5.958 0 40 JKAB Cc1nc(Sc2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)sc1CC(N)=O 40023693 ZRKCWFCKYPSQIL-UHFFFAOYSA-N 475.624 5.364 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 44900117 JIOVWKHVJACCHU-VWLOTQADSA-N 480.630 5.630 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 44902263 XNNSAIZKEJPCKG-QGZVFWFLSA-N 472.994 5.339 0 40 JKAB Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 57313677 TUZQJOSGVLQZNA-UHFFFAOYSA-N 486.395 5.028 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)cc1 57317141 YXUQSYOSMRFPOA-RUDMXATFSA-N 490.431 5.349 0 40 JKAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 57487789 MPDGGDIQMWFKKV-UHFFFAOYSA-N 470.019 5.241 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 57523000 QFQHUGRYDODIRK-UHFFFAOYSA-N 464.566 5.370 0 40 JKAB Cc1ccc(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4cccc(Cl)c4)no3)CC2)cc1 71326395 NLAQQXJWDWUYDD-UHFFFAOYSA-N 487.991 5.293 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1 71328013 JDEPOIJFTHRJCK-UHFFFAOYSA-N 458.027 6.137 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3nc(-c4ccc(OC)cc4)ccc3c2N)sc(C)c1C 72265533 IPRHUCYNTSWWDO-UHFFFAOYSA-N 481.599 5.661 0 40 JKAB COc1ccc(CCNCc2cnc(C)c3oc(-c4cc(=O)oc5c(C)c(C)ccc45)cc23)cc1 96115340 WSENDPIOABQHDU-UHFFFAOYSA-N 468.553 5.867 0 40 JKAB biogenic C[C@@H]1[C@@H](n2c(SCC(=O)Nc3nnc(-c4ccccc4)o3)nc3ccccc3c2=O)CCC[C@H]1C 103259507 IHGQNROXFJNAMJ-WWMYMODYSA-N 489.601 5.175 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 105022979 DGNLCZITFRQYEH-JIQLLMHVSA-N 480.389 5.291 0 40 JKAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1 108228277 YNRUYICCDGOTKV-CQSZACIVSA-N 484.811 5.111 0 40 JKAB COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@@]2(C)c3c(sc4ncn(Cc5ccccc5)c(=O)c34)C[C@H]12 108238004 WIFRLFNPVPKUEU-QXFFIUSXSA-N 482.649 6.085 0 40 JKAB CCOC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCC(=O)OC)C1 118927965 ZVEMQMLASDHXDY-FAYFPPOFSA-N 490.637 5.134 0 40 JKAB CSC(=S)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118935289 LLUMICUMITWMTK-MSZUPSMGSA-N 476.836 9.061 0 40 JKAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 222428554 HKHQXBVGOCUPMG-QAUFCQNWSA-N 490.559 5.138 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 222552454 LORSPRORCVDVTN-JIPXPUAJSA-N 460.618 5.503 0 40 JKAB CCOc1c(Br)cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc1OC 222658391 BPRMVLIEEKPIBW-MDASCCDHSA-N 462.413 5.231 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 222804171 NJQMJNUVKRDPFM-JOCHJYFZSA-N 463.043 5.163 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3CCc4cc(Br)ccc43)cc2)cc1 222874257 VBGGCYDSWMFEAI-UHFFFAOYSA-N 499.430 5.080 0 40 JKAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 222939802 ZIWRRKKPIKJETF-NHCUHLMSSA-N 474.399 5.872 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222947488 CTYWWYWHCSIWAY-MRXNPFEDSA-N 497.488 5.567 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)c(C)n(-c2cccc(Cl)c2)c1C 223084710 PMDJKQSGAHOLKR-IZZNHLLZSA-N 479.093 6.756 0 40 JKAB COc1ccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1Cl 223168014 VKHLVKYKYOIYQW-UHFFFAOYSA-N 472.994 5.184 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)cc1NC(C)=O 223212731 HCCNUTWLDCZMNS-UHFFFAOYSA-N 493.075 6.113 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223275813 GREXWIJDXMHIHQ-HXUWFJFHSA-N 489.591 5.053 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(C)cc1 223347917 CGILDVZCRGQEAT-MHZLTWQESA-N 493.047 5.584 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 223427070 BSCFCMKOWYKDDK-CUBQBAPOSA-N 456.630 5.401 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 223435815 GKRDMFKLESMWJH-DQEYMECFSA-N 473.623 6.007 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223437763 VTWFUPYRPKTFQN-DQEYMECFSA-N 485.565 5.221 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 223707502 XIYQMGFODRIJPZ-RXFWQSSRSA-N 481.011 5.576 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223820922 ASHSBHNKGCBYKT-QFIPXVFZSA-N 489.059 6.338 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223871247 KGIIOXWULJGNFS-SVBPBHIXSA-N 462.578 5.908 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 223916601 STAUHECJASOBRE-LJQANCHMSA-N 451.032 5.176 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1Cl 224005772 HMFSJNXASXHGLN-DNQXCXABSA-N 492.963 5.571 0 40 JKAB Cc1cccc(OCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 224120774 KBONZVCAPXGQAA-AREMUKBSSA-N 481.017 5.231 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)cc1 224221619 JGZWWTXBYQTYIP-JWQCQUIFSA-N 468.582 5.144 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 224327874 KJZKFXUBIYZQRI-XMMPIXPASA-N 489.081 5.448 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 224352155 GBGATWINDPZZMS-KRWDZBQOSA-N 467.462 5.416 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 224450581 JARZUFVSQWTXLX-XMMPIXPASA-N 475.460 6.019 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C1CC1 224488386 SPPGEKVTHCZKDB-VXKWHMMOSA-N 467.436 5.774 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCC2)N1c1ccc(Br)cc1 224491333 COLSTIRVBNHRLA-YADHBBJMSA-N 467.436 5.938 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1nnc(-c2ccccc2)s1)S(=O)(=O)c1ccc(Cl)cc1 224505623 RLEGDQQMJWFAQX-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1cccc(OC)c1 224592942 YCFLUSCZQBHJLF-UHFFFAOYSA-N 485.605 7.076 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccc(OC)cc1 224602634 FFKGBJNJWNGZDW-UHFFFAOYSA-N 495.019 5.597 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCCC1 224790472 FYNQKVKCUIBUSP-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224835611 LXWAKBAPLPHNLW-PMERELPUSA-N 498.667 5.635 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)cc1 224895847 PAFSOZGNJWTBMI-DQEYMECFSA-N 475.614 6.759 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 225182710 XHEFFQPIBRBLBQ-DEOSSOPVSA-N 491.072 5.969 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225268497 OKSKRAPGNMRWNS-SSEXGKCCSA-N 498.667 5.771 0 40 JKAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225290226 JGTLLBZGVQVYLH-KRWDZBQOSA-N 499.445 5.004 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(OC)cc1 225302883 YIBIGUBDQPGSRE-SANMLTNESA-N 498.689 5.193 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225309083 UHHILFAQKQDTOI-GDLZYMKVSA-N 486.631 5.766 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 225355196 XPBYSLBFEKFSII-FTJBHMTQSA-N 499.592 6.004 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225387012 WNTDXHBXQWGCGY-QFIPXVFZSA-N 497.488 5.569 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Br)cc1 225556474 SZUJTYOOIRTLPU-INIZCTEOSA-N 497.886 5.278 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCCc3ccccc3Cl)cc2)S(C)(=O)=O)c1 225585040 YVTQEUVXFZKNTI-UHFFFAOYSA-N 485.049 5.286 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225644973 MZYHRUXBVGAIOQ-KRWDZBQOSA-N 479.448 5.612 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 225720457 BHJDKCYMGADTAE-KSFYIVLOSA-N 499.479 6.088 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 225738350 NQBKWQDMECXHGU-VFNWGFHPSA-N 469.840 5.911 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 225747260 VSBJCSWVKQVMTK-VFNWGFHPSA-N 485.839 5.748 0 40 JKAB O=C(CCc1nc(-c2ccccc2Cl)no1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 225811887 WQXHFRUSZFLIEJ-UHFFFAOYSA-N 466.324 5.846 0 40 JKAB CCOC(=O)COc1ccc(NC(=O)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc2)cc1 225944111 MFLYNYOJAORYBT-UHFFFAOYSA-N 493.603 5.990 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccccc3)ccc2O1 257218364 DCWBEDMURITTBO-NDEPHWFRSA-N 477.988 5.322 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@H]1c1cccc(Cc2cccc(F)c2)n1 257282293 OTDYVEKPQYLGLX-VWLOTQADSA-N 454.505 5.371 0 40 JKAB Cc1c(C(=O)N2CCCC[C@H]2C[C@H](NC(=O)C(C)(C)C)c2ccccn2)oc2ccc(Cl)cc12 257304146 SKGKAIQYJWGLSF-UGKGYDQZSA-N 482.024 6.078 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@@H]1c1cccc(Cc2ccccc2F)n1 257312836 UPTUEGGSKOMNDW-RUZDIDTESA-N 454.505 5.371 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccs3)cc2Cl)C1 260911656 CPOYYFKFEZRLKX-JSMQRPJFSA-N 483.106 6.456 0 40 JKAB CC[C@H](NC(=O)[C@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260941182 RIEYDCNSFUVJNC-GOTSBHOMSA-N 463.043 5.031 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3O)nc2c1 408576985 ZHJUWVNBLMVLSJ-GXDHUFHOSA-N 495.560 6.295 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3F)cc3cc(Cl)ccc32)cc1Cl 408580080 PYEHXSZOFPUTTR-UHFFFAOYSA-N 499.329 5.357 0 40 JKAB Cc1cc(C)cc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(C)c(C)c3)cc3cc(Cl)ccc32)c1 408580504 QZRHMVIRNWNXNX-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Oc3ccccc3C)cc2)cc1OCC 408618901 HZUFJAVYIRBSPJ-UHFFFAOYSA-N 484.390 6.990 0 40 JKAB CCc1nc(S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)O)n[nH]1 408631428 ITKCLVHZRRLMQI-JAIQZWGSSA-N 487.412 6.203 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S1 408801053 RLBLGWUJYWABQT-UHFFFAOYSA-N 474.993 6.115 0 40 JKAB O=C(Nc1ncnc2oc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)c12)c1ccco1 408974878 HVVOWLPWROVQLD-UHFFFAOYSA-N 457.489 7.069 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)N2 408996654 MALDDUJTSVUOKN-XNFLFYSQSA-N 481.979 7.088 0 40 JKAB Cc1c(/C=C2/SC(=O)N(C(C)C)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl 409016216 FLEFAMMVCLTCSW-SRZZPIQSSA-N 459.398 6.750 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 409028274 KWVARGYUFMWEEX-UHFFFAOYSA-N 487.767 5.620 0 40 JKAB CCOc1c(I)cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1OC 409114932 FEHBNDRGYBUTHX-YVLHZVERSA-N 477.342 5.242 0 40 JKAB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)c2ccccc21 409115426 MKVWDSIEYJCRIH-WQRHYEAKSA-N 458.772 7.133 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1-c1cc2ccccc2o1 409340769 AUOYOSJERRKDOQ-UHFFFAOYSA-N 499.434 6.328 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)c1 409356361 MVPAIAATUVZFPZ-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)cc1 409360397 PPVSJTZEAXLEAM-UHFFFAOYSA-N 485.407 5.845 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1ccc(C)c(C)c1 409377361 GYBIVYUUJFCRCJ-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB COc1ccc(C(=C(c2ccccc2)c2ccc(Br)cc2)c2ccc(OC)cc2)cc1 606228162 BJKMDFNULRPYFG-UHFFFAOYSA-N 471.394 7.474 0 40 JKAB CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccc(Br)cc1[C@H]2N[S@](=O)C(C)(C)C 1988182127 GRSLYZJKSJMVJV-LDLUVENISA-N 485.488 5.115 0 40 JKAB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 684727 YWJGLEUTDKDRNV-XMMPIXPASA-N 492.988 6.398 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1 850557 WFUNAZZGMSQWCI-UHFFFAOYSA-N 474.152 5.716 0 40 JKAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC3CCCCC3)c(=O)[nH]c2cc1C 879051 IUVNXYQTCBELNN-UHFFFAOYSA-N 477.630 5.083 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCCc3ccccc3)cc2c1 884760 IDQZVBROGLECCL-UHFFFAOYSA-N 477.655 5.108 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1 900195 DXVGNQNLRVFMCJ-UHFFFAOYSA-N 469.492 5.138 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12)Nc1cccc(C(=O)O)c1 922174 QOKUVHNXTSLISH-UHFFFAOYSA-N 451.454 5.004 0 40 JKAB Cc1ccc(-n2nnnc2-c2cnc(-c3ccncc3)nc2-c2ccc(C(F)(F)F)cc2)cc1 982077 TYNDORIHPBGROD-UHFFFAOYSA-N 459.435 5.176 0 40 JKAB Cc1cccc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c12 1329126 NHZRHLLBXXQQDU-UHFFFAOYSA-N 464.587 5.118 0 40 JKAB CCC(=O)N(CC[C@H](c1ccccc1)c1ccc(OC(C)C)cc1)Cc1ccc(Cl)cc1 1800304 PKQWQRGGOVHVTL-HHHXNRCGSA-N 450.022 7.088 0 40 JKAB biogenic CCOc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc1 2069729 OVNGIIIZSNKMBR-UHFFFAOYSA-N 470.956 6.910 0 40 JKAB CCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](NC(=O)OCc3ccccc3)c3ccccc3)ccc12 2095689 HRKXPQXIOJCIIY-VWLOTQADSA-N 471.509 5.237 0 40 JKAB biogenic Cc1sc(N(C(=O)Cc2ccccc2)c2ccccc2Br)nc1-c1ccccc1 2170789 AJPVNSALIUUCAR-UHFFFAOYSA-N 463.400 6.788 0 40 JKAB CC(C)Oc1ccccc1OCCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 2201123 ZHNIZKZMWKFWOK-UHFFFAOYSA-N 491.031 7.144 0 40 JKAB CCc1ccc(-c2c3c4n(c(-c5ccc(OC)cc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1 2237535 PAWIDGPPCJKXKZ-UHFFFAOYSA-N 489.619 7.234 0 40 JKAB CC(=O)Nc1ccc(Nc2nc(Cl)ncc2-c2cc(-c3ccccc3)nc(Cl)n2)cc1 2271753 UCQYSMOQHPQJNQ-UHFFFAOYSA-N 451.317 5.609 0 40 JKAB CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 2344205 ZIDCZFBBNHQJJV-DNQXCXABSA-N 493.419 6.520 0 40 JKAB CCCCOC(=O)c1ccc(-n2c(N)c(C(=O)OCc3ccccc3)c3nc4ccccc4nc32)cc1 2366535 IVESFMPWPFJABU-UHFFFAOYSA-N 494.551 5.470 0 40 JKAB CSc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)cc1 2424609 LBOVCIDHDMJWDI-FCKOQQNDSA-N 472.660 5.102 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2-c2ccc(C)cc2)cc1 2443063 QUPBFJMFBWTQTQ-UHFFFAOYSA-N 456.615 6.405 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(OC)cc2)cc1 2450687 POUMKRJDYOSYBB-UHFFFAOYSA-N 486.641 6.325 0 40 JKAB CCc1c(-c2cccc(OC)c2)nn(Cc2ccc(F)cc2Cl)c1-c1cccc(OC)c1 2733433 RYIGOCHRAYXZHL-UHFFFAOYSA-N 450.941 6.638 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2c(Cl)cccc2Cl)sc2c1CC[C@@H](CC)C2 2741537 JNCKGLJZVPPRCQ-OCHBPSSRSA-N 452.403 6.398 0 40 JKAB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCc4ccc(C(C)(C)C)cc4)n3n2)n1 2969152 WDEODQWMTJDFOI-UHFFFAOYSA-N 470.646 5.923 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)cc1 3269362 VWWURRILJWNZJH-SFHVURJKSA-N 473.598 5.639 0 40 JKAB O=C(Oc1ccc(Sc2ccc(OC(=O)c3cccnc3Cl)cc2)cc1)c1cccnc1Cl 3287108 LXKZXUMXIYWRGY-UHFFFAOYSA-N 497.359 6.373 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1Cc1ccccc1Cl 3310904 JRKHMYQBPNFCGJ-UHFFFAOYSA-N 481.961 5.560 0 40 JKAB OCCNc1nc(CSc2ccc(Br)cc2)nc2sc3c(c12)CCCC3 3371621 NYNKCFTXTFXRDM-UHFFFAOYSA-N 450.427 5.029 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3Cl)nnc2-c2cnccn2)cc1 3442009 SSPPUQLCCJYVFV-UHFFFAOYSA-N 495.008 5.124 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C(C)C)cc4)sc3c2)cc1 3667047 NKEMDEZJSZRKTA-UHFFFAOYSA-N 475.639 6.711 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1 4107058 VISCGDDTTRCCRZ-UHFFFAOYSA-N 491.616 6.946 0 40 JKAB CCOc1ccc(C(=O)NC[C@@]2(C)C[C@@H](NC(=O)c3ccc(OCC)cc3)CC(C)(C)C2)cc1 4113349 PPTXMZLFJZSZMA-DWACAAAGSA-N 466.622 5.229 0 40 JKAB CCCCCCC1CCC(C(=O)N[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C(C)C)CC1 4762745 BPDDCJBCEYTNBA-QGPIEZSZSA-N 473.677 5.392 0 40 JKAB O=C(Nc1cccc(Cl)c1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1 8399525 JWMBGATURKTBRO-MOSHPQCFSA-N 455.739 5.512 0 40 JKAB O=C(Nc1cc(Sc2ccccc2)cc(Sc2ccccc2)c1)c1ccc(Br)cc1 8402373 DHNDSNJJTHQCQK-UHFFFAOYSA-N 492.463 8.004 0 40 JKAB CCN(CC)CCC[C@@H](C)Nc1cc(/C=C\c2ccc(Cl)cc2)nc2ccc(N(C)C)cc12 8642510 NISGBOWRPWBUSX-OKULMJQMSA-N 465.085 7.047 0 40 JKAB Cc1ccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 8755818 LXFUVZCSMVLUOT-OAQYLSRUSA-N 474.004 6.378 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1F)c1ccc(Cl)cc1Cl 8810503 SJBMKKOMVXLYQA-UHFFFAOYSA-N 487.767 5.517 0 40 JKAB CC(C)Cc1ccc([C@H](C)c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2-c2ccccc2)cc1 8815619 IRILZWFNRZAZAY-GOTSBHOMSA-N 498.696 6.587 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 8832103 AXNOKKHQEQUXFZ-RUDMXATFSA-N 450.292 5.313 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1OC 8834882 AFTDOYUZSSABJL-DEOSSOPVSA-N 499.007 5.131 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccc(Cl)cc3)CC2=O)c1 8871401 BNEIKYFBILSTOL-LJQANCHMSA-N 475.976 5.688 0 40 JKAB CCc1cccc2c(C(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)c[nH]c12 8901700 DILKYZSBLBCXIW-LJQANCHMSA-N 464.566 5.282 0 40 JKAB C[C@H]1CCc2c(sc(NC(=O)CNCCc3ccccc3)c2C(=O)Nc2ccccc2F)C1 8919164 WRAFWWVLCNQHCZ-KRWDZBQOSA-N 465.594 5.035 0 40 JKAB Cc1ccc(C(C)C)cc1C(=O)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 8927672 MBHKRNRNNXUZPW-MHZLTWQESA-N 482.407 6.433 0 40 JKAB CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nnc1-c1ccc(Cl)cc1 9070640 HTKRYQYUENBYET-UHFFFAOYSA-N 473.023 6.051 0 40 JKAB Brc1ccc2c(c1)[C@@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@H](c1cccs1)O2 9158173 NYNYFHDDZPGMIR-KKSFZXQISA-N 455.333 5.482 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc(C)cc(C)c1C(=O)Nc1cccc(C)c1 9250126 PPORQIHWXZUEBY-UHFFFAOYSA-N 469.994 5.652 0 40 JKAB Cc1cc(C)n2c(CNc3nc(/C=C/c4ccccc4)nc4sc5c(c34)CCCC5)nnc2n1 9253330 NQHWHZUNGGGUDJ-OUKQBFOZSA-N 467.602 5.407 0 40 JKAB CCOc1cccc2c1O[C@@H](c1cccc(OC)c1)N1N=C(c3ccc(Br)cc3)C[C@H]21 9281980 UBCCOCABRYZCIN-RDGATRHJSA-N 479.374 6.099 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2Cl)CC1 9355153 VOZCKHBUBPNEOV-UHFFFAOYSA-N 458.046 5.334 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)NC1CCCC1 9444474 JQUNPFMZCPMZGL-UHFFFAOYSA-N 451.983 5.220 0 40 JKAB COc1ccc(-n2c(S[C@@H](C(=O)N(C)C)c3ccccc3)nnc2-c2ccccc2Cl)cc1 9466040 KKIWBRNKXIOAAM-JOCHJYFZSA-N 479.005 5.518 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2ccccc2F)cc1 9731121 HWEOGLQYKYGONU-UHFFFAOYSA-N 454.567 5.087 0 40 JKAB CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)N(C)Cc1cccs1 9747336 BKODQVPLADDKSC-UHFFFAOYSA-N 468.600 5.197 0 40 JKAB CCC(=O)Nc1ccc(-c2csc(NC(=O)c3cc(Br)ccc3Cl)n2)cc1 9822566 QJDJKHMAPSXHAE-UHFFFAOYSA-N 464.772 5.827 0 40 JKAB CN(C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C)C(c1ccccc1)c1ccccc1 10618870 VMBWVHWRGAHIPO-UHFFFAOYSA-N 493.032 5.388 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OCc4ccc(Cl)cc4)cc(O)c3c2=O)cc1OC 11867722 LNAPVBVMWWWPKX-UHFFFAOYSA-N 452.890 5.724 0 40 JKAB biogenic COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCc3cccc4ccccc34)ccc2c1=O 11868115 PORKJYCMOJLJAM-UHFFFAOYSA-N 476.450 7.220 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)c2sc3nc(CC)c4c(c3c2N)CCCC4)sc(C)c1C 12249699 PIBMIHPYZMXEPX-UHFFFAOYSA-N 457.621 5.427 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3cccc(O)c3)C2=O)ccc1OCc1ccccc1Cl 12278520 JUDJUCIPUGPKDB-UUYOSTAYSA-N 467.930 5.874 0 40 JKAB Cc1ccc(C)c(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCCc2ccccc2)c2ccco2)c1 12492765 NTWRFAJPXSNFTG-HHHXNRCGSA-N 472.610 5.634 0 40 JKAB Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCCC4)Cc4ccco4)sc3nc2c1 12635904 ODXDUMIYUYKUDU-UHFFFAOYSA-N 461.587 5.442 0 40 JKAB CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCc2c(C)cc(C(C)(C)C)cc2C)c(OC)c1 12658439 YWFMUHFYRNLMDK-VWLOTQADSA-N 496.673 5.544 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccccc3)c12)N1c2ccccc2Sc2ccccc21 12833795 YGZLJMHORMLZDC-UHFFFAOYSA-N 483.643 7.280 0 40 JKAB Cc1ccc(O)c(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)c1 12848398 ZHLSZIHRHXXEEB-UHFFFAOYSA-N 477.464 5.026 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2-c2nc3ccccc3s2)cc1OC 12855129 XAWAREALWYPHPK-UHFFFAOYSA-N 469.360 5.995 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2c(C)cc(C)cc2C)c1 13039094 HYBWUCOMQUXDLT-UHFFFAOYSA-N 477.582 5.391 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)c1C 13127955 GHIDRFJKOUHOTM-HNNXBMFYSA-N 472.998 5.356 0 40 JKAB Cc1sc(NC(=O)c2ccc(C3SCCS3)cc2)nc1-c1ccc(Br)cc1 13129051 ZAHGUKZGQZNQJX-UHFFFAOYSA-N 477.474 6.612 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2c3c(nc4ccccc24)CCCC3)cs1 13164281 ZZMMAQNFCTVISU-UHFFFAOYSA-N 485.609 6.229 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1 13497438 BWMBMDHRNXCNMT-AREMUKBSSA-N 490.625 5.618 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499448 BAYDCBWJEBBFAD-SANMLTNESA-N 486.664 5.820 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500140 CEFOOYDUMCAZDK-SANMLTNESA-N 470.621 5.157 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 13571874 CIRBKAORQAEWRN-FQEVSTJZSA-N 486.380 6.062 0 40 JKAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 13628504 ZTIZIMULEFCZIK-HXUWFJFHSA-N 472.629 6.940 0 40 JKAB CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 13770857 DUGKMAKMHUMURC-ATIYNZHBSA-N 493.401 6.271 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 13841872 VCDFMNSDGHZMAU-UHFFFAOYSA-N 471.797 5.568 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2C)ccc1Br 13899567 LZUBYVOBNDQSTL-UHFFFAOYSA-N 486.222 5.591 0 40 JKAB C[C@@H](OC(=O)CCc1ncc(-c2c(F)cccc2F)o1)C(=O)Nc1ccc(C(F)(F)F)cc1 14095007 GDMUWRYMXSPWHN-GFCCVEGCSA-N 468.378 5.142 0 40 JKAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 14126640 CEWKYLVKCQOJMA-UHFFFAOYSA-N 499.851 6.185 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)cc1 14272925 LQILKORNKXPBPA-UHFFFAOYSA-N 458.769 6.238 0 40 JKAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 14398143 BGTXPNJGFFEKNW-HSZRJFAPSA-N 456.630 5.685 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1Cl 15009621 PRFRMFFEULGYOU-SFTDATJTSA-N 495.967 5.144 0 40 JKAB COc1ccc(-c2csc3c2NC(=O)C[C@@H]3c2cccc(OCc3cccc(F)c3)c2)cc1OC 15107562 WRTUOABCRFLHJR-JOCHJYFZSA-N 489.568 6.625 0 40 JKAB Cc1ccccc1NCc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1-c1ccccc1 15930137 XLIULKVQMLHZSU-UHFFFAOYSA-N 463.994 5.572 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ncc(Cl)c(Cl)c2Cl)c1 15995919 OFWIIPDYIHJJQB-UHFFFAOYSA-N 470.765 5.119 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1 16035508 TXYDPLRNBRCLDD-UHFFFAOYSA-N 472.994 5.699 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(Br)cc2)ccc1NC(=O)c1ccccc1 16282681 FLOXNWRWPZIIPO-UHFFFAOYSA-N 468.376 5.137 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N[C@@]23Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)ccc1O 16754535 CHNJTUAOPYQSCD-PRAOWTOVSA-N 485.565 5.486 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 16756606 DSCHWIGWABHITD-UHFFFAOYSA-N 499.617 5.854 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3ccc(C)cc3C)c2=S)cc1 16769130 YZKJMROHTNLTLN-UHFFFAOYSA-N 458.587 5.546 0 40 JKAB COc1ccc2ccccc2c1C1N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1 19320299 SUXWQMLXAJOFGY-UHFFFAOYSA-N 477.435 7.172 0 40 JKAB Cc1ccccc1-c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2n1 19827983 PWGRUMVMUSUBGV-UHFFFAOYSA-N 497.642 6.758 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSC3CCCCC3)cc2Cl)cc1 20043192 QMARXIWECHHZPB-UHFFFAOYSA-N 467.056 5.245 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1)c1ccccc1 20111248 AXKTWHVXWNRGNT-PMERELPUSA-N 498.648 5.713 0 40 JKAB COc1ccc(NC(=O)c2cc3ccccc3c(Br)c2OC)cc1-c1ccc(CO)o1 20139277 SSVRCWZWKDLSQJ-UHFFFAOYSA-N 482.330 5.624 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4c(C)cccc4C)cc3c2)cc1C 20447999 DFDJTPRIDXLTNX-UHFFFAOYSA-N 494.638 5.913 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1 20455881 FPRDGQLMDXXZMC-SFHVURJKSA-N 487.021 5.979 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N1c1cccc(C(F)(F)F)c1 20573806 YDMRIZHKWFVPNS-QHCPKHFHSA-N 488.918 5.838 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1cccc(Cl)c1 21005632 KYNNIAVAFRVCEX-XMMPIXPASA-N 459.933 5.688 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)CC2)cc1 21124073 NXEFLWJRXIXHHM-UHFFFAOYSA-N 482.411 5.771 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2[C@@H](C)N2CCCCC2)cc1 22333757 XHGWKVCWEBJCQP-HXUWFJFHSA-N 479.650 5.170 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1 22563269 PVTQSCSNMJSOPQ-LJQANCHMSA-N 456.590 6.383 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)[C@@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 23187681 QHGYXYASOIMVTJ-FHZYATBESA-N 475.054 5.829 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccco1 23325594 SGQQNJLXDVDLBP-UHFFFAOYSA-N 450.416 6.470 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccncc2)cc1C 24477173 NSKDUJGPOJFGFP-UHFFFAOYSA-N 467.957 5.469 0 40 JKAB O=C(c1cccnc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 26607887 DREAZDBEZRPZSW-IJSCMNKZSA-N 462.380 6.825 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-n2cccc2)cc1 27526649 ZYBSFRLFXRIULN-UHFFFAOYSA-N 488.617 5.045 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Nc3nc(-c4ccc(S(=O)(=O)N(C)C)cc4)cs3)sc2c1 27663434 ZEMHRDALCHOHFU-UHFFFAOYSA-N 492.047 5.489 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cc(-c5ccc6c(c5)C[C@H](C)O6)on4)cc3)sc2c1 28286787 WNXFIIJBZNSWTA-INIZCTEOSA-N 467.550 6.502 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNc1ccc(Cl)cc1 28296679 SFTYAJPMTKJZSL-MHZLTWQESA-N 481.039 7.719 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c(C)c1 30751248 FPRFTWJWRBKKPO-LJQANCHMSA-N 471.022 5.865 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccncc1 33293945 DCHBGTNSRCLWPV-XKZIYDEJSA-N 466.946 5.559 0 40 JKAB S=C(c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1)N1CCCC1 33734233 WENIXKUTGDAWHK-UHFFFAOYSA-N 489.660 6.215 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccccc2C(F)(F)F)cc1OCc1ccccc1 33741810 NIVUUNKHENCVBH-UHFFFAOYSA-N 494.307 6.698 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(CNc3ccc(Cl)cc3)cc2Br)c1 33783376 YYFBUQWFDMDBCQ-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB COc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCc1ccccc1Cl 34896994 GFZWNCYUDYDZSA-UHFFFAOYSA-N 468.844 6.098 0 40 JKAB COc1ccc(C(=O)C[C@H](c2ccc(Br)cc2)N2CCc3ccccc3C2)cc1 39379289 AHDUGTJEYFDTLI-XMMPIXPASA-N 450.376 5.830 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C 39986199 XQNKMWPLDPTQRV-UHFFFAOYSA-N 479.813 5.003 0 40 JKAB C[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc(F)cc1 44884539 QVHNUJNXNKVMIA-IVCQMTBJSA-N 468.981 5.744 0 40 JKAB Cc1nc(-c2cccc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)c2)[nH]c1C 48342744 WGEZGSJZZXIJBH-UHFFFAOYSA-N 450.951 5.913 0 40 JKAB CCOc1ccc(-c2nc(CN(c3ccc(OC)cc3)S(=O)(=O)c3ccccc3)c(C)o2)cc1 48989785 LLBBPHGSYHXZFI-UHFFFAOYSA-N 478.570 5.453 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3o2)cc1Cl 57316088 PUEMAUYSTWLNJR-SDNWHVSQSA-N 454.913 7.369 0 40 JKAB COc1ccccc1NC(=O)C1CCN(C(=O)Nc2ccc(Oc3ccccc3OC)cc2)CC1 58882353 VJMNUFZNDDTDQO-UHFFFAOYSA-N 475.545 5.379 0 40 JKAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3C=C12 59415298 MADVJTISXVRJQY-AAYSFUBESA-N 461.433 5.350 0 40 JKAB biogenic COc1ccc(C)cc1NC(=O)Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1 67207707 FUEZJRHFFQSDOC-UHFFFAOYSA-N 485.313 5.062 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)c1 67689908 APOUCIHJHMKXJF-UHFFFAOYSA-N 471.604 5.098 0 40 JKAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2ccccc2OCc2ccccc2)CCO1 96118016 ARLISIPPBWDTOG-WZONZLPQSA-N 479.602 5.073 0 40 JKAB Cc1ccc(C)c([C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 96183748 PHZVBGWIJWPJRQ-VWLOTQADSA-N 455.023 5.053 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(OC)cc1 100425277 RFTILIULDZJRSJ-BNHRFMORSA-N 494.635 7.826 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 101038627 IEDYHFDKIHVILF-ZNZIZOMTSA-N 456.542 5.307 0 40 JKAB COc1ccc(CCn2cnc3c(c2=N)[C@H](c2ccccc2)c2ccc4ccccc4c2O3)cc1OC 101103813 NECSIJDSYONSNG-HHHXNRCGSA-N 489.575 6.062 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)[nH]c2-c2ccc(C)cc2)cc1 102237932 GFHYRGMBIRMUTK-CDPNLFKUSA-N 459.659 6.394 0 40 JKAB O=C1[C@H]2[C@@H](c3ccccc3F)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(-c2ccccc2)c1 102763372 CMEDXUQINCEJCE-OYUWMTPXSA-N 464.496 5.544 0 40 JKAB CC(=O)Nc1ccc2ccccc2c1S[C@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1=O 104322129 UUYSOMGVKQNORP-SANMLTNESA-N 478.573 5.794 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)cc(Br)c1OCc1ccc(F)cc1 107043062 SUZPLJHLNZZZGV-UHFFFAOYSA-N 495.186 6.550 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1Cc1ccc(F)cc1 214233764 GSNBNWKJSCPOIJ-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c(C)c1 222400493 YKZHEVOCXRDOPM-GYHMKYFYSA-N 473.998 5.255 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 222553247 AXGJNWPLTFHYOB-FQEVSTJZSA-N 455.813 5.521 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 222629382 ZSVDHLQKKWXWEJ-UHFFFAOYSA-N 461.270 7.480 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 222725095 DTJAHNDUYQRRTH-GOSISDBHSA-N 471.384 5.106 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1Cl 222727027 XNHJPVDQHYMGHW-GFCCVEGCSA-N 494.271 5.697 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NC(C)C)cc1 222744714 AFVXVIAVFODQQA-HSZRJFAPSA-N 463.449 5.820 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)NCc3ccc4ccccc4c3)cc2)S(C)(=O)=O)cc1 222766363 QNXXEEBQXHERAB-UHFFFAOYSA-N 458.583 5.044 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NC(C)(C)Cc3ccccc3)cc2)S(C)(=O)=O)c1 222939786 XEIOICZYECNSGB-UHFFFAOYSA-N 464.631 5.021 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)cc1F)c1ccccc1 223093143 PKJAFFCWZREUFY-MRXNPFEDSA-N 456.970 5.842 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)ccc2Cl)c1C 223183417 HLDZSOADLBCHQP-GOSISDBHSA-N 483.033 5.737 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccccc1 223206107 DDXLLYDDTUPZKX-MSOLQXFVSA-N 477.468 5.263 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CSCc2ccc(Br)cc2)cc1C(C)C 223273753 PSTXRLODOWUIEN-MRXNPFEDSA-N 450.442 6.000 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 223291164 BJQIGGDHJTYINF-VAVYLYDRSA-N 486.656 5.709 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223355640 TYZVHKJOBJLAGK-FCHUYYIVSA-N 468.504 5.657 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 223359306 GMCXXSCZPLRNIY-HXUWFJFHSA-N 453.385 5.397 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 223405720 USVRRWFDDSFTHG-SANMLTNESA-N 493.047 5.618 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1C 223425608 YJNCWWSRYNCYBG-IBGZPJMESA-N 471.022 5.581 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 223611474 HBBFLIQSQPKZOI-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)ccc1C 223692763 ZUOVBLUZXHECFB-HOFKKMOUSA-N 490.619 5.376 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)cc2)S(C)(=O)=O)cc1C 223793086 DDDNOIAYLSNWDK-UHFFFAOYSA-N 498.604 6.421 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1ncc(Cl)cc1Br 224019543 DILYZOUYHVIMGY-UHFFFAOYSA-N 475.239 5.186 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccc(Cl)c(C)c1 224209354 DEKPMVFVUVRUEO-UHFFFAOYSA-N 468.956 5.338 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 224219507 GACCEXOCSSYYIF-UHFFFAOYSA-N 476.598 5.199 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 224243211 DXGRCYOXXBNCQX-DEOSSOPVSA-N 473.082 5.748 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224311136 MQMVHVGNVDXDQV-DEOSSOPVSA-N 491.459 6.019 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 224375981 KSEJVOABHIXDMB-IZZNHLLZSA-N 456.590 6.312 0 40 JKAB COc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224456580 VAGWGLQGXKJVQS-GOSISDBHSA-N 463.043 5.020 0 40 JKAB CCOc1ccc(C(=O)Nc2c(C)cccc2C)cc1COc1ccc(-c2ccccc2)cc1 224553211 SFXSKMHTABSMPA-UHFFFAOYSA-N 451.566 7.200 0 40 JKAB CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NC[C@@H](C)c2ccccc2)S1(=O)=O 224576307 GEYZASJBIHZZGX-GOSISDBHSA-N 481.017 5.189 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccc(C)c(C)c1 224627130 LIINRKZDURYVCV-DHZHZOJOSA-N 484.640 5.752 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224636164 INPWXPGNLQTIQC-MHZLTWQESA-N 472.629 5.101 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccccc2Cl)S(C)(=O)=O)cc1 224670531 UVFKEXTVGMSXDY-SFHVURJKSA-N 451.032 5.252 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(OC)cc1 224727330 XBVVMHVCVZROOO-XMMPIXPASA-N 475.029 5.087 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224874784 RPAUAWZQQYPSLJ-RUZDIDTESA-N 479.020 5.192 0 40 JKAB Cc1ccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1C 224921948 NMKCKBSRRBHPCT-LJQANCHMSA-N 475.460 6.019 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225137082 DPBMUWSJTGOANV-MUUNZHRXSA-N 472.629 5.019 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccc(C)cc1 225233672 AREFFVYPBZOFKN-LJQANCHMSA-N 491.495 5.573 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 225308547 YRWRPLZRKHKYNF-DLBZAZTESA-N 493.431 5.029 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 225311269 YNJMJNJJMSSKMF-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1 225582015 CLQWJAMOMCBQOK-RRPNLBNLSA-N 481.625 5.182 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 225588643 DSNBBNVDKRMIQM-FDDCHVKYSA-N 477.070 5.304 0 40 JKAB CC(C)=C1[C@@H]2CC[C@@H]1[C@@H]1C(=O)N(c3sc4c(c3C(=O)NC3CCCCC3)CCCCC4)C(=O)[C@H]12 225657130 PGOZGOSYRGWFHL-ZZTDLJEGSA-N 480.674 5.561 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225691141 FDHNUQBDLOOQAL-UQBPGWFLSA-N 491.503 6.772 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC 225724095 RPBCPBKJEDQTHF-UZLBHIALSA-N 481.420 5.103 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(OC)cc3)CCCCC2)ccc1O[C@@H](C)CC 225768176 TWGHVLBFNNLGLV-IBGZPJMESA-N 453.579 5.890 0 40 JKAB CCN(c1ccc2sc(C(=O)N(C)Cc3ccccc3F)cc2c1)S(=O)(=O)c1ccc(C)cc1 225852556 YCHLNNRFVMAAPS-UHFFFAOYSA-N 496.629 5.836 0 40 JKAB FC(F)(F)c1cc(N2CCCCC2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922709 DLTYPZZKBUUGND-UHFFFAOYSA-N 495.958 5.886 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)Cc2ccccc2)c1 225937381 SRDXYMKMJNNKNS-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB COC(=O)/C=C/c1cc(I)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 226336484 DWNPOSDFBWQPJN-ZZXKWVIFSA-N 493.124 5.372 0 40 JKAB Cc1cc(N)cc(Br)c1NC(=O)c1ccc(-c2ccc(Cl)cc2Br)o1 226756379 NZZWXYFVXNRRNX-UHFFFAOYSA-N 484.575 6.268 0 40 JKAB CC1(C)Cc2cc(CN(CC(=O)O)C(=O)CCn3c(C4CCCCC4)nc4ccccc43)ccc2O1 257224449 FBWLLGLSRDGDNB-UHFFFAOYSA-N 489.616 5.301 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCC(=O)O)CCc3ccccc3)ccc2O1 257270528 MUQCAAJPWDPXPM-NDEPHWFRSA-N 495.978 5.575 0 40 JKAB Cc1ncsc1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257326242 WWKZLTNFYKXCHZ-REWPJTCUSA-N 498.048 5.063 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCCCc3ccccc3)n2)C1 260710227 FDBSGMIHWGOTHW-LEWJYISDSA-N 466.699 5.011 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(F)cc1 408555780 IJTLTBDUIFIRHW-DEOSSOPVSA-N 492.399 6.889 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1ccccc1 408604067 DCNMIURSIRVUPG-UHFFFAOYSA-N 463.336 6.161 0 40 JKAB O=C(NC1CCCCCCC1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 408615759 CTPWBSIKDVXYBZ-UHFFFAOYSA-N 476.642 5.925 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)ccc3C)c(Cl)c2)cc1 408624688 RDOJWYRFQYKFIW-UHFFFAOYSA-N 488.993 5.174 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 408632344 DPNXENMDMIUXFR-WQRHYEAKSA-N 459.310 6.521 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C)cc2)cc1 408646079 NSJCDNKMQJRKQT-UHFFFAOYSA-N 476.529 5.087 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1 408647086 RRKFUMOLFBTJEB-UHFFFAOYSA-N 497.016 6.090 0 40 JKAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)c(C)c1 408664680 DBGPWKPIGAROFC-QFIPXVFZSA-N 486.568 5.247 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1 408681508 WXXDYHSGBAKBSY-UHFFFAOYSA-N 458.967 5.317 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(NC(=O)c4ccccc4)cc3)c3cc(C)ccc3n2)cc1 408684861 PNYSRZFYICVOQK-UHFFFAOYSA-N 471.560 7.023 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(OCc5ccccc5)cc4)cc3)C(=O)[C@H]2C1 408686744 SRJYVTXXVVCVQV-UIOOFZCWSA-N 466.537 5.364 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704581 PYNANJMQDIWFGT-QHCPKHFHSA-N 457.382 6.020 0 40 JKAB CC(C)COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408809116 JZIDIZQJVYWDLQ-MXTACWLUSA-N 499.700 7.929 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C1=O)Nc1ccc(F)cc1 408876949 RGVCDVAYDVOJLW-XKZIYDEJSA-N 496.947 5.733 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)cc1 408921145 FGQVEBUKCIARSI-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccc(Cl)cc3)N(C)C2=S)cc1 409039872 XCACRCQRMKKFPX-KQWNVCNZSA-N 479.001 5.922 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccc(Cl)cc1 409076890 CGPLFTVSQCXEJU-JCMHNJIXSA-N 485.049 6.050 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(C)c2)cc1 409094699 FKGCLTVXWVVUST-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccccc1Cl 409112590 FBMHFFSMLBZXHU-UHFFFAOYSA-N 483.804 5.159 0 40 JKAB Clc1ccc(COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2)c(Cl)c1 409120529 WFCHZNLHWQJANY-UHFFFAOYSA-N 450.365 7.977 0 40 JKAB CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21 409131482 YADPGRABCMVOAK-MTJSOVHGSA-N 467.978 5.404 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 409174065 REZIMTNZAVYTJL-LJQANCHMSA-N 454.617 5.532 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O 409175093 PTTJNHQDAIUXRZ-XKZIYDEJSA-N 480.973 5.955 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1O[C@@H](C)CC 409194586 PJUCRAWAJLTRHT-HCZVKUGISA-N 466.386 6.810 0 40 JKAB COCCCN1C(=O)S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C1=O 409223018 YNTMPGBXXUIPSI-HZHRSRAPSA-N 467.974 6.145 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cc(C)ccc4C)C3=O)cc2)c1 409352420 ZXDFDBSVFLXUHY-MFKUBSTISA-N 486.593 5.866 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cc2cc(Br)ccc2o1 409362946 TVXZIPWQTBFDCL-UHFFFAOYSA-N 471.380 5.513 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4cccc(Cl)c4)ccc3O2)cc1 585264704 WMOFRMCOCCTBMV-LJAQVGFWSA-N 492.015 6.127 0 40 JKAB CCN1CCCCCCN(C(=O)CC(C)C)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583325 PGKVWAMUEZFADI-VWLOTQADSA-N 464.650 5.588 0 40 JKAB Cc1ccc(CN2CCCCCCCN(C(=O)c3cccnc3)c3ccc(C(=O)O)cc3C2)cc1C 643585065 ZBDYDBMCJCORLH-UHFFFAOYSA-N 485.628 6.010 0 40 JKAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1c(F)cccc1Cl)CCOc1cccc(c1)C2=O 2037980685 DVIMNWVGAVNWTP-NBGIEHNGSA-N 475.004 5.021 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccccc2)cc1 648766 GXNQUFIBAXSFDE-UHFFFAOYSA-N 487.629 5.626 0 40 JKAB CCOc1cc(Br)c([C@H](C)NC(=O)c2ccccc2Br)cc1OCC 668056 MSLGMGBWGRQYDZ-LBPRGKRZSA-N 471.189 5.500 0 40 JKAB CCN(CC)C(=O)Oc1ccc2c(=O)c(Oc3cccc(OC)c3)c(C(F)(F)F)oc2c1 703859 DJGZWJUAGIBEIL-UHFFFAOYSA-N 451.397 5.453 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)cc1 837009 IAHUIMFCABDZDG-OAHLLOKOSA-N 475.608 5.202 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3sc(C)c(C)c3c2=O)cc1 906687 UODCOLOURRXOGV-UHFFFAOYSA-N 465.600 5.112 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)Nc1cccc2ccccc12 916198 UFFWNRSJNNWIEK-UHFFFAOYSA-N 480.593 5.789 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2ccccc2)cc1 976967 VIAXIBMEECROGX-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CCC(=O)N1N=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1cc2cc(OC)ccc2nc1Cl 1288601 BABVTRUHLOKXDZ-HXUWFJFHSA-N 453.926 5.002 0 40 JKAB CCOC(=O)c1oc2cc(OCc3cccc(OC)c3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1 1322799 FHAYLZMLYFFGHX-UHFFFAOYSA-N 490.508 5.242 0 40 JKAB biogenic COc1ccccc1NC(=O)N(CCc1cccc(C)c1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1371310 ZVJZICORGOMSJN-UHFFFAOYSA-N 469.585 5.739 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(c1=O)[C@@](C)(CC)Cc1ccccc1-2 1407718 ZWBOFOCLSNPCHE-VWLOTQADSA-N 468.022 5.538 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)sc2c1CCC2 1768782 NKLDSFYUFSNYEZ-UHFFFAOYSA-N 463.599 5.757 0 40 JKAB O=c1c2c3c(sc2n2c(SCc4cccc5ccccc45)nnc2n1-c1ccccc1)CCC3 1815948 MVDRHEXOHFMHDT-UHFFFAOYSA-N 480.618 6.029 0 40 JKAB Cc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc4ccccc34)n2-c2ccccc2)cc1 2073961 QFQUTZUAEDREDA-HXUWFJFHSA-N 464.594 6.515 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 2094049 LAHGXTKQEPZTSG-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB O=S(=O)(c1ccccc1)c1cnc2cc(-c3ccc(Cl)cc3)nn2c1-c1ccc(Cl)cc1 2191355 RWUXVCPUCPNTIB-UHFFFAOYSA-N 480.376 6.203 0 40 JKAB CCCCSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CC[C@H](C)C4 2233094 SKJNBAQOARTDHB-ZDUSSCGKSA-N 459.040 5.765 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2cccc3ccccc23)cc1 2354056 AYEMKQPNBSQWMB-UHFFFAOYSA-N 450.538 6.085 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1 2408589 JUZZUELWIYMOPX-RRPNLBNLSA-N 496.636 6.314 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)s1 2412760 JEANERVFJGAAIQ-JOCHJYFZSA-N 459.571 5.716 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(F)c3)n2-c2ccc(Cl)cc2)c1 2444921 YQGQKQOXAWYRLH-UHFFFAOYSA-N 468.941 5.466 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1 2451011 JFCIVJCBURQWKX-UHFFFAOYSA-N 496.986 6.666 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2cccc(Cl)c2)N2CCC(C)CC2)c1C 2546520 LASXQMIOBATASN-XMMPIXPASA-N 453.051 7.092 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(c3ccccc3)c3ccccc3)o2)c1 2635918 RQHFPEHFRVOEGQ-UHFFFAOYSA-N 479.627 5.649 0 40 JKAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)NC(=O)c1ccc(OC(F)F)cc1 2637541 BSELQYJDCNOTTI-UHFFFAOYSA-N 471.510 5.008 0 40 JKAB O=C1CN(C(=O)c2cc(Br)ccc2Cl)[C@H](c2ccccc2)c2cc(Cl)ccc2N1 2724598 HYKRQHGQUYZQIJ-OAQYLSRUSA-N 490.184 5.940 0 40 JKAB O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cc(-c2cccc(Br)c2)nc2ccccc12 2737483 DOYGTVJKXQULTC-UHFFFAOYSA-N 493.229 6.612 0 40 JKAB O=C(Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2)c1ccccc1Cl 2755833 KXWLIPQTPLHZBE-UHFFFAOYSA-N 475.795 6.157 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)C[C@H](O)COc2ccc3oc4ccccc4c3c2)cc1 3236513 PSWNDKKGOGETCR-QHCPKHFHSA-N 481.548 5.677 0 40 JKAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl 3240346 ZYMRUGDVWREQAM-UHFFFAOYSA-N 475.810 5.358 0 40 JKAB Cc1cccc(OCCSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)c1 3293873 FDFULRGHICIEEO-UHFFFAOYSA-N 456.493 5.828 0 40 JKAB O=C(/C=C/c1ccc(Br)o1)O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 3320552 GTDIXHMDNKHZOX-XETPZZHUSA-N 494.263 5.997 0 40 JKAB Cc1cccc(Oc2ccccc2NC(=O)CS[C@H](c2ccccc2)c2ccc(Cl)cc2)c1 3330267 SXKZHIYFPWYDHZ-MUUNZHRXSA-N 474.025 7.902 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccccc2)cc1 3348476 QIIXVHZDZKEEKV-UHFFFAOYSA-N 474.605 6.161 0 40 JKAB Cc1ccccc1Nc1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)s1 3364715 ZNLFKCLFUGGJSS-UHFFFAOYSA-N 471.352 5.362 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)n2-c2ccccc2C(C)C)cc1 3428058 XFTGJMLBHKQSLO-WOJBJXKFSA-N 464.635 5.094 0 40 JKAB Cc1cccc2cc(CN(Cc3cccs3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 4103486 RUSMMCWHLBQXAL-DEOSSOPVSA-N 476.650 5.399 0 40 JKAB aggregator COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cccc2c(Br)cccc12 5941181 FDFIRBMVBFDIAV-UHFFFAOYSA-N 473.326 6.671 0 40 JKAB O=C(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)Nc1ccc2c(c1)oc1ccccc12 8398795 TULVXKXWFQWMTP-UHFFFAOYSA-N 462.505 7.233 0 40 JKAB C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 8825608 DUYZJOILQXIHAP-PIGZYNQJSA-N 498.914 5.119 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 8835269 DTHNCAZKMGZBKM-UHFFFAOYSA-N 493.657 6.917 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 8900873 UVXKLOQSYVXCIV-UHFFFAOYSA-N 497.422 7.311 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc(Cl)s1 8921552 CFEHJLJELSUQHU-QFIPXVFZSA-N 490.806 5.214 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc2c(c1)CCCC2 8922811 ZVORBQFWYRXTKA-MHZLTWQESA-N 480.391 5.880 0 40 JKAB COc1cccc(C(=O)NCCSc2c(-c3ccc(Br)cc3)[nH]c3ccccc23)c1 8924283 UNFOSHUHQOIIAB-UHFFFAOYSA-N 481.415 6.128 0 40 JKAB CC1(C)SC(=S)N(CCc2ccccc2F)[C@H]1N(O)C(=O)Nc1cccc(C(F)(F)F)c1 8934572 RGUNJAFAPOKKQM-KRWDZBQOSA-N 487.544 5.749 0 40 JKAB CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 8969723 FVEGLLITODYNJS-AREMUKBSSA-N 456.571 5.480 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nnc3ccccn23)cc1 9049019 MRJHIDDBXANLBK-RUZDIDTESA-N 493.592 5.361 0 40 JKAB O=C(Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1)N1CCCC[C@@H]1c1cccnc1 9076572 WNYKZZBNHXDTJJ-MRXNPFEDSA-N 463.406 6.329 0 40 JKAB Cc1ccc(CSc2nc(-c3ccccc3Cl)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116350 DMKAPGFEPXKLGD-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9119242 YQIDSEHHJHBVRL-UHFFFAOYSA-N 470.610 5.326 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)NC3CCCC3)n2-c2cccc(C(F)(F)F)c2)cc1 9128567 QXFPHZFBWBCZPT-OAHLLOKOSA-N 490.551 5.501 0 40 JKAB Cc1c(C)c2cc(Cl)c(OC(=O)C3CCC(CNC(=O)OCc4ccccc4)CC3)cc2oc1=O 9307147 FOWKDSRPABLVDA-UHFFFAOYSA-N 497.975 5.701 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1 9311607 HQFMVRBVBJVONF-UHFFFAOYSA-N 493.404 7.826 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccc(OC)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9435891 WXTWOWUTTPBKTO-XTEPFMGCSA-N 458.558 6.125 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccc(Cl)c(Cl)c2)cc1 9599283 HCAHRSIJHIPGES-UHFFFAOYSA-N 476.429 6.236 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 9602453 KJAFEXJRFDRSQN-LPHOPBHVSA-N 464.566 5.416 0 40 JKAB COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCC(=O)Nc2ccccc2)cc1Cl 9612976 MNOCVQMRJCLKGP-CPNJWEJPSA-N 484.002 5.526 0 40 JKAB CCN1C/C(=C\c2cccc(NC(=O)c3ccccc3Cl)c2)c2nc3ccccc3c(C(=O)O)c2C1 9630916 FRFHITRCRPDCFU-XMHGGMMESA-N 497.982 6.215 0 40 JKAB Cc1ccc(-c2nnc([C@@H](C)Sc3nc4cc(S(=O)(=O)N5CCCCC5)ccc4o3)o2)cc1 9666725 GTJZYFWABSLYGV-MRXNPFEDSA-N 484.603 5.214 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(C)cc2)cc1 9679398 ICYFZEVGWSNZGY-MHZLTWQESA-N 481.552 5.710 0 40 JKAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)Nc1cccc(Cl)c1Cl 9768123 YIZBEAPVMTVVID-CQSZACIVSA-N 488.462 5.072 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)nnc1-c1ccncc1 9869158 GZKISKLFNLSXMB-NRFANRHFSA-N 473.627 5.332 0 40 JKAB Cc1cc(C(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1NS(=O)(=O)c1ccccc1 10315064 IKODWXDYOHZJQS-UHFFFAOYSA-N 470.594 5.638 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c(F)c1 11009057 CVNQAYNAFGGBBA-UHFFFAOYSA-N 482.640 5.610 0 40 JKAB Cc1ccccc1-c1noc(CSc2nc3ccccc3c(=O)n2CCc2ccccc2)n1 11142867 UASYVRXWOJBGBN-UHFFFAOYSA-N 454.555 5.290 0 40 JKAB O=C1N[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 11990638 LCFQAVXMORLZAL-OPYAIIAOSA-N 499.272 5.357 0 40 JKAB Cc1c(C(=O)NC(c2ccccc2)c2ccccc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 12274461 RGVLHZUBAIFFLT-UHFFFAOYSA-N 485.547 5.903 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(NC(C)=O)cc2)c1 12479063 FLLNDHVDWPIRQZ-SANMLTNESA-N 489.572 5.084 0 40 JKAB Cc1ccc(-n2c(-c3ccccc3F)nn(CN3CCN(c4ccccc4)CC3)c2=S)cc1 12557977 MZOHECKFAOXCCW-UHFFFAOYSA-N 459.594 5.298 0 40 JKAB CCOc1ccccc1Nc1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)s1 12566695 VWWHCBBISHCFBU-LBPRGKRZSA-N 485.660 5.396 0 40 JKAB O=S(=O)(CCSc1nnc(-c2cccs2)n1Cc1ccccc1)c1ccc(Cl)cc1 12793543 PILGZZYQDTUAPJ-UHFFFAOYSA-N 476.048 5.274 0 40 JKAB CN(c1ccc(Oc2nc(-c3ccncc3)nc3ccccc23)cc1)S(=O)(=O)c1cccs1 12825518 FFHXIFIPOYITDI-UHFFFAOYSA-N 474.567 5.371 0 40 JKAB COc1cc(C(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1OCc1ccc(Cl)cc1 12911320 CKRLRIKNDVTIOJ-UHFFFAOYSA-N 450.922 5.307 0 40 JKAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(Oc3cccc(Cl)c3Cl)c2c1C 13040343 BYYDSHHQFFOWRU-UHFFFAOYSA-N 480.417 6.261 0 40 JKAB CCC(CC)c1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)s1 13073644 KDMJWLMVKHVNSL-UHFFFAOYSA-N 479.027 5.173 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(OCc3ccccc3)cc2)sc(C(C)=O)c1C 13100570 PNFOMVHTGMIYGE-UHFFFAOYSA-N 467.543 5.032 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(Cl)cc1Cl)c1cccs1 13129532 KQQZVXCDQHHDSR-OAQYLSRUSA-N 486.424 5.236 0 40 JKAB Cn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1Br 13400647 GWZIEMOFXWUWDO-UHFFFAOYSA-N 486.420 5.099 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)o1 13497550 YPNUWOQMSZUWQD-XMMPIXPASA-N 454.567 5.160 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 13500200 GJNBMPIFAUDYPW-QFIPXVFZSA-N 494.640 5.065 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3c(C)cc(C)cc3cc2CC)sc(C)c1C 13503589 UDOZAAIMOLRVGZ-UHFFFAOYSA-N 456.633 6.000 0 40 JKAB CCCCCC1CCC(c2nc(-c3ccc(-c4ccc(C5CCC(CCC)CC5)cc4)cc3)no2)CC1 13893003 JKIWAIMHCPVQHN-UHFFFAOYSA-N 498.755 10.332 0 40 JKAB Cc1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cccc1-c1nc2ccccc2s1 13954954 ZIIFGLQXURYXGF-UHFFFAOYSA-N 469.418 8.046 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1Cl 14270547 DUDRVWJGUNGGML-UHFFFAOYSA-N 471.369 5.672 0 40 JKAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 14274062 RHEOGYKLPXOGSV-UHFFFAOYSA-N 493.430 5.660 0 40 JKAB CCC(=O)NC(=S)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1 14275349 RNGKOWGMDDLJLV-UHFFFAOYSA-N 499.253 5.711 0 40 JKAB O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc(-c2ccc(Cl)cc2)o1 14277752 SYJHMXYVKLURLU-UHFFFAOYSA-N 483.738 7.967 0 40 JKAB CS(=O)(=O)Cc1cccc(C(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)c1 14636033 OUIMCYOLVYCVRV-UHFFFAOYSA-N 488.940 5.203 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccc(C)cc1 15783656 OUKZHFXENBERIZ-RPWUZVMVSA-N 482.609 5.347 0 40 JKAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1 16044498 WHMFKJJLDYSAOO-JEAUEKKMSA-N 478.636 6.134 0 40 JKAB CCOc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1 16688621 HCIMYARWQCYYLZ-UHFFFAOYSA-N 470.363 5.445 0 40 JKAB CCCCCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC 16732649 AOVGIIJDEZCKHT-QHCPKHFHSA-N 474.623 5.256 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3C)nnc2-c2ccccn2)cc1 16789489 CCPMHRISQYSEEU-UHFFFAOYSA-N 494.418 5.439 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)Nc1ccccc1 17190597 GTSPAYSHVQDZEQ-UHFFFAOYSA-N 460.946 5.251 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2c(C)cccc2C(C)C)N(C)S(=O)(=O)c2ccccc2)cc1 19936238 JHYRHNLCVTWGMA-VWLOTQADSA-N 480.630 5.518 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3ccc(F)c(Cl)c3)o2)ccc1-c1ccc(CO)o1 20145457 OJNZORCTAOWBKZ-IZZDOVSWSA-N 467.880 6.152 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2Cl)cc1 20235383 YWYMQDMKSMJZNG-UHFFFAOYSA-N 497.060 5.325 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)Nc3ccc(C)c(C)c3)cc2c1 20448272 UASQRNDWQHZMFA-UHFFFAOYSA-N 494.638 5.913 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 20492417 AKAJMDHGWDZAKD-UHFFFAOYSA-N 484.643 5.258 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1Cl 20528462 SKMOGFYWQDXVKJ-UHFFFAOYSA-N 478.420 5.339 0 40 JKAB CCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c1 20528994 SBSNZTNFERPBAE-LFIBNONCSA-N 469.585 5.090 0 40 JKAB CC(C)OC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 20549786 OXQHVLUDSDMXSL-YADHBBJMSA-N 497.657 6.858 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)c3)oc2cc1C 21578940 OSICZQRCNXWKPP-UHFFFAOYSA-N 484.408 6.854 0 40 JKAB COc1ccc(-c2cc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)ccc2OC(F)F)cc1 21797412 IYZQHDVVADYSHA-UHFFFAOYSA-N 474.891 5.376 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2cc(Cl)cc(Cl)c2)cc1 22276998 LCODKLFPVZPOHQ-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB O=C(NC(=S)Nc1cccc2c(O)cccc12)c1ccc(-c2cccc(Cl)c2Cl)o1 22563857 QHCFPSONGMTLEY-UHFFFAOYSA-N 457.338 6.239 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cc(Br)ccc2Cl)cc1 22709855 WFCJPRBIRIJIBB-UHFFFAOYSA-N 473.754 5.521 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)N4CCN(CCn5c(C)ccc5C)CC4)cc3)sc2c1 25436764 TYWOGAZVPFIIPW-UHFFFAOYSA-N 489.714 5.705 0 40 JKAB Cc1ccc(-c2nnc([C@H](C)NCc3ccccc3-c3ccc(CN4CCCC4)cc3)o2)cc1 25500791 UEWQIRBZDFMDAV-QFIPXVFZSA-N 452.602 6.159 0 40 JKAB c1ccc(Cn2c(CSc3nc4ccccc4s3)nnc2SCc2cccnc2)cc1 27777828 PFSBJIVNYUXJAG-UHFFFAOYSA-N 461.641 5.916 0 40 JKAB CC(C)(C)c1ccc([C@@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCCC2)cc1 28289926 FUAXSAYJVSLQND-OAQYLSRUSA-N 497.433 5.420 0 40 JKAB O=C(COc1ccc(NC(=O)c2ccccc2Cl)cc1)Nc1ccccc1C(=O)NC1CCCC1 32667962 RQDIBPIRTDNDPH-UHFFFAOYSA-N 491.975 5.282 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(OCc2ccccn2)cc1 32936272 MOZOHBJJTBJGOO-PEKVBPLLSA-N 480.948 5.215 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1)Nc1ccccc1F 33000516 CJYRJCZZUFMSEL-UHFFFAOYSA-N 455.511 5.558 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)cc1C 33688847 MOPZNCUWTNNATJ-UHFFFAOYSA-N 457.343 5.835 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cc(OC)cc(OC)c1 33861137 KCESYRRZWHMZAR-UHFFFAOYSA-N 467.378 5.020 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3cccc(C)c3C)=NC2=O)ccc1OCc1ccc(Cl)cc1 35645826 KKRCIJBLKWBFKS-MFKUBSTISA-N 493.028 7.017 0 40 JKAB C[C@@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]1ON(c1ccccc1)[C@H]2c1ccccc1 36006934 POFJLUIMNQZBLM-IMSXRSKXSA-N 453.325 5.435 0 40 JKAB COc1ccc(-c2noc3nc(C)cc(C(=O)Nc4c(C)nn(Cc5ccccc5C)c4C)c23)cc1 36619527 ROPXYHUVUUJZNO-UHFFFAOYSA-N 481.556 5.629 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccccc2Sc2ccccc2)cc1C 39986267 VFSDWIDMDLDFCG-UHFFFAOYSA-N 484.643 5.194 0 40 JKAB Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N(Cc1ccc2c(c1)OCCO2)CC(F)(F)F 40155014 GWCIMCBYWFJWNS-UHFFFAOYSA-N 480.483 5.157 0 40 JKAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1cc(Br)ccc1Cl 57317052 AEJFIQFCFRUMSW-UHFFFAOYSA-N 469.560 6.055 0 40 JKAB O=C(Nc1ccccn1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(C(F)(F)F)cc1 67295124 ZBKRWPGBXOGRJF-HFTWOUSFSA-N 488.263 6.094 0 40 JKAB S=C(NCCc1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1cccc2nccnc12 72314552 FIHIOKLLKGLWAD-DEOSSOPVSA-N 472.017 5.552 0 40 JKAB CC(C)(C)OC(=O)N1C(c2cc(F)c(F)c(F)c2)=COC[C@H]1CCCCOCc1ccccc1 85221411 CKPSMPHQSAHNFV-HXUWFJFHSA-N 477.523 6.425 0 40 JKAB COc1cc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)ccc1OCc1ccccc1Cl 85412196 PIOUJWFCIUGPSD-NRFANRHFSA-N 457.983 5.884 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cnoc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 95949903 IWGICSHFGAAQJD-QROXQBBHSA-N 493.732 7.663 0 40 JKAB O=C(Nc1ccccc1Br)Nc1c(NC2CCCCC2)c2ccccc2oc1=O 101095491 ZNUWSRNLWAPYPU-UHFFFAOYSA-N 456.340 5.944 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N[C@H](c4ccc(OC)c(OC)c4)C3=C(O)C2)cc1 101165122 HAHGJXQYHCBUIU-HMILPKGGSA-N 456.542 6.341 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Oc1ccc2c3c(c(=O)oc2c1)CCC3 102316822 RWJOCMJGGZYWSH-FCZYIYOXSA-N 457.364 5.311 0 40 JKAB COc1ccc([C@@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccccc4)nn32)c(OC)c1OC 102681583 XRDZNZTYCPUDAW-OAQYLSRUSA-N 478.574 5.268 0 40 JKAB COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C2CC2)cc(OC)c1OC 102702559 RFIVAWVKAZXJHZ-RUZDIDTESA-N 476.573 5.915 0 40 JKAB O[C@@](C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)(c1nc2ccccc2s1)C(F)(F)F 105339289 NTMIFODZOPAVOE-YAZRVPCTSA-N 472.532 5.510 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccccc3OCc3ccc4ccccc4c3)C2=O)cc1 106706931 ASLVLZFSOZMSON-PKAZHMFMSA-N 465.574 6.964 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 139042983 ZSLGHSFZMQWEJT-UHFFFAOYSA-N 465.336 6.313 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(CN2CCc3ccccc32)cc1 216242701 JAITZJPDJURVFO-UHFFFAOYSA-N 454.311 5.106 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 216387399 COVNXHHEEWKLEW-VWLOTQADSA-N 483.058 6.479 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 222604208 ZGNRFDNVUVOUCQ-HXUWFJFHSA-N 455.813 5.521 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Br)cc1Cl)[C@@H](C)C(=O)NC(C)(C)C 222701421 VUCXMYFVXAJVER-INIZCTEOSA-N 495.845 5.122 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 222835316 SZPBWXYBZUDCQJ-XMMPIXPASA-N 499.438 5.375 0 40 JKAB O=C(NCc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 222861268 CJGPNMUNEUZLBA-LJQANCHMSA-N 491.440 5.005 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccc2c(c1)CCCC2 223055838 PYGAMEIQIGWWFA-MHZLTWQESA-N 490.669 6.173 0 40 JKAB Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)Cc2ccccc2)cc1 223062750 WMXQTBVNELMAPD-PMERELPUSA-N 476.620 5.494 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc2c(c1)CCC2 223182757 FVARTQTWFMJROC-MRXNPFEDSA-N 454.979 5.121 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 223313011 XAUWYNQHLSRCLB-RXFWQSSRSA-N 497.466 6.091 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 223434962 WKSBFGHGPMKUQG-CLJLJLNGSA-N 489.044 6.015 0 40 JKAB CC(C)c1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 223474970 HHTYPOOCNBDSDO-UHFFFAOYSA-N 471.022 5.018 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 223538250 ZUUWBQBNKQYEGJ-FQRUVTKNSA-N 497.466 6.091 0 40 JKAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)S(=O)(=O)Cc1ccc(Cl)cc1Cl 223630720 CIOVFHOICXMGML-UHFFFAOYSA-N 468.406 5.303 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 223960000 SBKGRIHEQZQUKH-UHFFFAOYSA-N 487.021 5.211 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 223971679 MSZAZNXLIAAHMF-INIZCTEOSA-N 481.851 6.056 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccccc1Cl 224136880 GOYNHBGHDQTWQB-UHFFFAOYSA-N 471.984 6.770 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1ccccc1C(C)(C)C 224169892 NNWASMCYVHTJID-UHFFFAOYSA-N 458.385 7.131 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccccc1C(C)(C)C 224170776 JCBAOSYHSRRPCC-UHFFFAOYSA-N 491.937 7.496 0 40 JKAB Cc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1 224199105 PSAIYICGAYZFDX-XMMPIXPASA-N 456.630 5.707 0 40 JKAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1CSc1ccc(C)cc1 224336648 AWJMGMZKIIHCAZ-UHFFFAOYSA-N 489.378 6.153 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 224397603 LUVJTZWWWLXNCD-XMMPIXPASA-N 456.627 5.315 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 224452271 DQUYCFXELBEYGL-DNQXCXABSA-N 473.529 5.444 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 224523726 CUWIPJLIYMTNRV-UHFFFAOYSA-N 485.049 5.285 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 224526337 VUJTYSRUDVQPDW-OAQYLSRUSA-N 481.395 5.378 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1)c1cccc(Cl)c1 224553121 LOIWQBXUNHGBDX-UHFFFAOYSA-N 496.938 5.255 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccccc3C(C)C)c2)cc1 224568098 BXCDDENNVYCGMX-UHFFFAOYSA-N 461.558 6.217 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224606312 YNMXKJRFBROEJD-DEOSSOPVSA-N 491.072 5.621 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1COc1ccc2ccccc2c1 224643340 NMSYOQBJAJZHRP-UHFFFAOYSA-N 461.945 6.732 0 40 JKAB Cc1ccc(CN(C(=O)CCSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224822641 KBYCFJOJOFCSNP-MHZLTWQESA-N 474.670 5.642 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 224876471 LTOXEDDDKMXMDD-QFIPXVFZSA-N 479.448 5.569 0 40 JKAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)s1)c1ccccc1Cl 225108363 NJGGWYWFWIYSEU-UHFFFAOYSA-N 486.962 5.037 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)ccc1Cl 225168774 ZVUFBHRMAZCAJQ-SFHVURJKSA-N 460.977 5.033 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225286142 HPBLLSRYRBGRQR-SSEXGKCCSA-N 482.668 5.935 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 225309628 PNUXGCGKSVSNHH-NRFANRHFSA-N 467.462 5.809 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 225693281 LHCYTAIGRMMMBI-BCHFMIIMSA-N 499.482 6.801 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 225693933 IHIZXWMZYNSBAF-HTAPYJJXSA-N 465.421 5.403 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1)c1ccc(OC)c(C)c1 225798147 DRCXNEOCMMTAHS-HSZRJFAPSA-N 466.603 5.302 0 40 JKAB Fc1ccccc1C[n+]1cc(Br)cc(-c2nc3cc(-c4ccccc4)ccc3o2)c1 226308097 ZPMAOAFJRNPMAY-UHFFFAOYSA-N 460.326 6.399 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@H]1[C@@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)O 247428990 UDZMUZLAPFJGPK-NAVOZUGXSA-N 476.370 5.842 0 40 JKAB O=C(Oc1ccccc1-c1ccccc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 250542037 UKIAXAJQWRFKKY-ROTFXOLVSA-N 461.517 5.130 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OCC)n(CC(C)C)n1 257207978 BKDZABRYTUQVIG-UHFFFAOYSA-N 450.579 6.078 0 40 JKAB Cc1cccc(Cc2cncc([C@H]3CCCN3Cc3ccccc3OCc3ccccn3)n2)c1 257211608 BZNCSGXFDUBMHY-MUUNZHRXSA-N 450.586 5.687 0 40 JKAB CC(C)Oc1cccc(CN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3cccc(C(C)C)c3)CC2)c1 257222696 DUJVHPNOPNHZNT-ICTDUYRTSA-N 496.648 5.042 0 40 JKAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1ccc2ccccc2n1 257261794 LIVVQIVPSDVJPF-JQWBDLNTSA-N 467.613 5.240 0 40 JKAB O=C(Cc1ccccc1)N[C@@H](C[C@H]1CCCCN1Cc1ccc(Cl)c(Cl)c1)c1ccccn1 257291664 QICCAYUAOKFJOQ-GJZUVCINSA-N 482.455 6.233 0 40 JKAB CCCCC[C@]1(O)CCN(CC(=O)Nc2nc(-c3ccc(C)cc3)cs2)C[C@@H]1Oc1ccccc1 257315184 VAHAXCFBXAUTMP-LSYYVWMOSA-N 493.673 5.522 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1 257322922 WIAMOEYUVFERJT-GDLZYMKVSA-N 492.015 5.365 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1 408574504 RKNXCZSEQCAMGU-WYMLVPIESA-N 457.511 5.318 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408577614 PYRLHLVBXGZTOW-UHFFFAOYSA-N 463.352 5.594 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)Nc1ccc(F)c(Cl)c1 408594526 SQIPETUUYDOBIK-UHFFFAOYSA-N 487.311 5.090 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(F)c(Cl)c3)cc2Br)c1 408603051 AKQKIDYWHPMHQG-UHFFFAOYSA-N 477.761 6.180 0 40 JKAB O=C(COc1ccc(Cl)cc1CNc1ccc(F)c(Cl)c1)Nc1ccc(Cl)cc1 408612366 VOYMPNCZRMPMAH-UHFFFAOYSA-N 453.728 6.416 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408625611 TUHBMSWKGMYLIV-WJOKGBTCSA-N 492.644 6.023 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c1 408694368 DNLLFUGNGLQHAS-SFHVURJKSA-N 472.994 5.472 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408695616 RPYJNDCDUWUIQL-UHFFFAOYSA-N 453.329 5.892 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)C1 408700167 BMMOHIMLYYDWQX-MRXNPFEDSA-N 485.433 5.165 0 40 JKAB O=C(Oc1ccc(I)cc1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 408722135 OXNQEPYOECXXTR-UHFFFAOYSA-N 478.289 5.634 0 40 JKAB CCOc1cc(OCC)c(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 408881115 HUZJHTKVQIVKCU-GRSHGNNSSA-N 496.810 6.136 0 40 JKAB Cc1cc(NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)ccc1I 408981562 VTVFIXSAMRYWEG-OAQYLSRUSA-N 484.337 5.100 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]21 409000416 YTTCBNVALQIQPO-LBVOHCAPSA-N 459.973 6.914 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(CSc2ccc(Cl)cc2)cc1 409023141 OHJWXBKLCWHYBC-UHFFFAOYSA-N 496.912 7.602 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n(-c3cccc(C)c3)c(=O)c2c1C 409114333 JCZDAWFKCGDOQP-ROUUACIJSA-N 483.703 5.898 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)cc1 409136543 XFQZMOOZWNZLNS-UHFFFAOYSA-N 484.621 6.311 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1OCC 409140706 IBZPWTNBJNLSBW-SFHVURJKSA-N 498.826 5.707 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(Cl)c(Br)c1 409157084 VJZBJUXIENNONV-UHFFFAOYSA-N 493.597 6.190 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Br)c1O[C@@H](C)CC 409246747 DCNNWSBKZJWQIU-UZUMKDMXSA-N 473.367 5.118 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 409250523 MSZNRFCVAYBNGC-OEAKJJBVSA-N 476.960 5.719 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)cc1C 409269348 HQEGRPLFCDPUFR-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB c1ccc(OCc2nn3c(-c4ccccc4)cc(-c4ccccc4)nc3c2-c2ccccc2)cc1 409412206 UAMLNAKOKGZMRJ-UHFFFAOYSA-N 453.545 7.309 0 40 JKAB CC(=O)N1CCCCCCCCN(C2CCN(C(=O)c3cc(C)sc3C)CC2)Cc2ccccc21 643554977 FEEPZPWVAQYLAG-UHFFFAOYSA-N 495.733 6.179 0 40 JKAB CCc1ccc2c(c1)Cc1cccc(c1)CN(Cc1cccc(OC)c1OC)CCOCCO2 643563773 UDLMLPHVCQGNBB-UHFFFAOYSA-N 461.602 5.268 0 40 JKAB CCOc1ccccc1NC(=O)COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 646662 SBNQUOOIKFXILJ-UHFFFAOYSA-N 458.436 5.374 0 40 JKAB CCSc1nnc2c(n1)O[C@H](c1cc(Cl)cc(OC)c1OC)N(C(=O)CC)c1ccccc1-2 684723 GSYRLCLJZMQDAP-JOCHJYFZSA-N 486.981 5.155 0 40 JKAB CN(C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)c1ccc(OC(F)(F)F)cc1 720848 XQKJFKNPWYURCU-FUHWJXTLSA-N 484.400 5.719 0 40 JKAB CSc1ccccc1NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 920143 UNHXDJXMJFJLAG-UHFFFAOYSA-N 493.532 5.734 0 40 JKAB Brc1cccc(CSc2nnc(Cn3nnc4ccccc43)n2-c2ccccc2)c1 997582 BHSGXMRBGXYJMT-UHFFFAOYSA-N 477.391 5.115 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccc2c3c(cccc13)CC2 1068884 PKBUREIETHJIRS-UHFFFAOYSA-N 452.539 5.510 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=O)Nc2ccccc2Cl)cc1 1327569 RUNFGLNLFGBFII-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB COc1cccc(-c2cc3nc(-c4ccccc4)cc(NCc4ccc5c(c4)OCO5)n3n2)c1 1341409 VGIOIFVJZWOROK-UHFFFAOYSA-N 450.498 5.413 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1 1345774 BBHDXHLWLIKEAL-UHFFFAOYSA-N 470.978 5.172 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375025 ZCXIWIKBIYXYAG-VWLOTQADSA-N 472.637 5.082 0 40 JKAB Cc1ccsc1CCN1C(=O)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1 1442378 VODITZRTZGESFJ-HXUWFJFHSA-N 467.978 5.119 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 1953685 RYRNNOCRGNJPFB-UHFFFAOYSA-N 487.987 5.495 0 40 JKAB CN(Cc1ccccc1)C(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12 2108546 CJGIPWJBUJRNHX-UHFFFAOYSA-N 487.441 7.234 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)c4ccc(Cl)cc4)c23)CO1 2213574 CQJSYCJNJOYDPY-NRFANRHFSA-N 465.065 6.283 0 40 JKAB COc1ccc(CSc2nc3sc4c(c3c(=O)n2C2CCCCC2)C[C@@H](C(C)C)OC4)cc1 2269210 BWGVGOPAHSGAGD-NRFANRHFSA-N 484.687 6.361 0 40 JKAB CCCCOC(=O)c1ccc(N[C@@H](c2ccc(C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 2285915 NQAOKXRFZPPGOZ-NDEPHWFRSA-N 483.612 5.951 0 40 JKAB Clc1ccc(-n2c(COc3ccccc3)nnc2SCc2c(Cl)cccc2Cl)cc1 2325647 LLSDTONMOFGBHS-UHFFFAOYSA-N 476.816 7.099 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2ccc(Br)cc2Cl)cc1 2349911 XBYWSLGZLXNFRU-UHFFFAOYSA-N 499.792 5.957 0 40 JKAB CSc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)c1 2693325 ZVIQDLMUIZGXSA-UHFFFAOYSA-N 475.599 5.193 0 40 JKAB Cc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)c1cc(Br)ccc1Cl)CC(=O)N2 2724243 VGJHRHALCJKGNS-JOCHJYFZSA-N 469.766 5.595 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)sc2c1CCCCCC2 2749061 SRKSYLMHIMJNBS-OAHLLOKOSA-N 450.000 5.952 0 40 JKAB NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1ccc(COc2ccccc2Cl)o1 2749304 PTLAURAWWKUPNY-UHFFFAOYSA-N 466.946 5.516 0 40 JKAB O=C(O)c1ccc(Oc2cccc(NC(=O)C(c3ccccc3)c3ccccc3)c2)cc1C(=O)O 3143970 QJVBZDMFARXHFJ-UHFFFAOYSA-N 467.477 5.646 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n2)c(C)c1 3241525 DQQXTTVNDDHKHF-UHFFFAOYSA-N 477.611 5.504 0 40 JKAB CCOc1cc(C(=O)Oc2c(Cl)cc(Cl)c3ccc(C)nc23)cc(OCC)c1OCC 3284516 IWENEEYREKUIBJ-UHFFFAOYSA-N 464.345 6.265 0 40 JKAB CCOc1ccc(N2C[C@@H](C(=O)N(c3ccc(CC)cc3)c3nc4ccccc4s3)CC2=O)cc1 3356483 BSQYJRHBRZGHGO-FQEVSTJZSA-N 485.609 5.975 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl 3411184 JJRBYZOXLNZHJR-UHFFFAOYSA-N 487.021 5.724 0 40 JKAB CC1(C)O[C@@](C)(C(O)(c2cccc3ccccc23)c2cccc3ccccc23)CC[C@H]1C(=O)O 3845841 IQKVYIVECRLDDW-LITSAYRRSA-N 454.566 6.277 0 40 JKAB biogenic CCN(CC)c1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 6078495 CZKBCAHHMLDZDI-INIZCTEOSA-N 474.552 6.128 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@@H]3C)cc12 6244797 SBEHJUDHXXSSBY-SIBVEZHUSA-N 468.605 5.177 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NCCCCNC(=O)/C=C/c1ccc(Cl)cc1Cl 8443604 MTJCPNFOGHCIRT-NXZHAISVSA-N 486.226 6.039 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccccc2OC)cc1 8715783 IJTPSVDXEFKUKB-SANMLTNESA-N 467.525 5.320 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c(F)c1F 8831925 PUCVSSULVJKWOH-UHFFFAOYSA-N 464.802 6.274 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)cc1 8845346 WHEPCUCJZRVPQC-GDLZYMKVSA-N 497.595 5.758 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@@H]2c2cccc(Cl)c2)cc1 8845528 AXCWHTJOYNWZGC-SANMLTNESA-N 487.987 5.849 0 40 JKAB Cc1ccc(-c2nc(NC(=O)c3cccc(Oc4ccccc4)c3)sc2-c2ccccc2)cc1 8856917 ZRDYULZZCRQDPD-UHFFFAOYSA-N 462.574 7.830 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1sc2ncccc2c1OCc1ccc(Cl)c(Cl)c1 8857325 OGNDQSUUGAYPAH-UHFFFAOYSA-N 497.325 7.453 0 40 JKAB Fc1ccc(NC(=S)NCCCCCCNC(=S)Nc2ccc(F)c(Cl)c2)cc1Cl 8860761 FJHDMKZXRGEBMU-UHFFFAOYSA-N 491.460 6.105 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 8869392 GZHUPLNYVHAJME-JOCHJYFZSA-N 477.611 5.064 0 40 JKAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(C(=O)c4ccccc4)cc2)CSC3)cc1C 8882795 SHKIIIFCBFZPTO-UHFFFAOYSA-N 453.567 5.719 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)COc4ccc(C5CCCCC5)cc4)ccc3o2)c(Cl)c1 8900125 XIQLXYKTQCUJSP-UHFFFAOYSA-N 474.988 7.522 0 40 JKAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCc1csc(-c2ccc(Cl)cc2)n1 9125955 GJBFJYHTJCRDKJ-UHFFFAOYSA-N 486.018 5.316 0 40 JKAB C[C@H](c1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccc(Cl)cc1)N1CCCCC1 9125983 NMJPBGQVPSQMQP-GOSISDBHSA-N 482.053 5.149 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1 9127553 FRCFHRFEHCMSGW-CQSZACIVSA-N 459.329 5.660 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3cccc(I)c3)[nH]2)cc1 9199605 NVNTZGWPWCOLGU-UHFFFAOYSA-N 492.386 5.105 0 40 JKAB C[C@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1 9221172 UCOIBLSBSMDDLG-KRWDZBQOSA-N 476.627 5.314 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(Cl)cc3Cl)n(C)c3ccccc3c2=O)cc1OC 9327844 JFYJEMXUVOLOGJ-UHFFFAOYSA-N 483.351 5.782 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)Nc1ccc(F)cc1F 9394757 CPWFVIXHHIEXJJ-UHFFFAOYSA-N 465.525 5.080 0 40 JKAB Cc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](Cc3cc4cccc(C)c4nc3Cl)C2)cc1 9404596 FFKBTXBIRJROGS-NRFANRHFSA-N 463.965 5.308 0 40 JKAB COc1ccc(-n2nc(C)c3c2NC(=O)C[C@@H]3c2ccc(OCc3ccccc3F)c(OC)c2)cc1 9409769 SZSMKKVSXYTQJW-JOCHJYFZSA-N 487.531 5.390 0 40 JKAB COc1ccc(-c2cc(OC(=O)c3oc4cc(C)cc(C)c4c3C)cc3sc(=O)oc23)cc1 9430747 APTOUSWCLDCXDP-UHFFFAOYSA-N 460.507 6.421 0 40 JKAB Cc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccc(Br)cc3)C2)cc1 9439164 OQMFHSSESHVFDU-QFIPXVFZSA-N 453.767 6.402 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9456929 LMGDHHDSKDYJEM-VWLOTQADSA-N 471.663 5.599 0 40 JKAB COc1ccc([C@H](CNC(=O)c2ccc3oc4ccccc4c3c2)Cc2ccccc2)cc1OC 9614297 JXMJYKHDRGHNPY-QHCPKHFHSA-N 465.549 6.360 0 40 JKAB CCCOc1ccc(C(=O)Nc2scc([C@@H]3COc4ccccc4O3)c2C(=O)OCC)cc1 9660271 PDDJWMYWKQIYPR-NRFANRHFSA-N 467.543 5.478 0 40 JKAB O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)Nc1cc(C(F)(F)F)ccc1Cl 9663298 CBOXCWCFBOYMBS-UHFFFAOYSA-N 479.933 6.205 0 40 JKAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N1CCC(c2nc3ccccc3s2)CC1 9666722 LRDXLNLLWBRDNR-UHFFFAOYSA-N 499.662 5.397 0 40 JKAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9669695 PSMLBBOGEPWVHD-NRFANRHFSA-N 475.548 5.176 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CCCOC(C)C 9752040 VBCBWJSAHMRUFB-UHFFFAOYSA-N 495.601 5.006 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2cccc(OC)c2O3)cc1 9859589 QZSUMYQTYASNNR-UHFFFAOYSA-N 456.567 6.540 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)NCc1ccccc1Cl 9983160 CEEBZTLMLBLXKY-UHFFFAOYSA-N 466.969 5.194 0 40 JKAB Cc1ccc2nc(COc3cccc(C(=O)N(C)CC(=O)Nc4c(Cl)cccc4Cl)c3)cn2c1 10387961 RFYGHHDMXMLBAL-UHFFFAOYSA-N 497.382 5.239 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)N4CC[C@@]5(O)CCCC[C@@H]5C4)c(C)c3cc2c1-c1ccccc1 11867098 JOENYLCQGGWWGL-DFXYEROKSA-N 485.580 5.519 0 40 JKAB biogenic Cc1ccc(-n2c(SCc3csc(-c4ccccn4)n3)nc3ccccc3c2=O)c(C)c1 12263664 UTDCOIXJFOUCFX-UHFFFAOYSA-N 456.596 5.813 0 40 JKAB CC(C)(C)C1CCC(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1 12498196 VWAFOXHHFXRTIQ-UHFFFAOYSA-N 455.982 5.905 0 40 JKAB COc1ccc(OCCC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 12546642 ZZNZJMLSJUVMTM-UHFFFAOYSA-N 488.993 5.174 0 40 JKAB O=C1CN=C(c2cccs2)c2c(sc3c2CCC3)N1CC(=O)N(c1ccccc1)c1ccccc1 12833974 KLYJZSMXYWRWSJ-UHFFFAOYSA-N 497.645 5.847 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1 12856403 UWTHZAIZYQTLSN-UHFFFAOYSA-N 498.004 5.517 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C(C)(C)C)C4)cc1 13065344 FODKAEUGQUJCFF-SFHVURJKSA-N 493.698 6.653 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccc(Br)s1 13109649 BCMMFBPXVPJVHJ-UHFFFAOYSA-N 458.358 5.827 0 40 JKAB O=C(O)CCC(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 13303413 LLZZKDDEAGYORC-XTRLOZDISA-N 457.357 5.981 0 40 JKAB CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 13496584 FKVLOKMKKCECTG-HHHXNRCGSA-N 488.609 5.369 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500102 HDGCRARFALZVGM-VWLOTQADSA-N 470.621 5.157 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(OCc2ccccc2Cl)cc1 13687816 UYYXRLRFSXOTLS-UHFFFAOYSA-N 462.977 6.188 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 13776087 YJDAFHVTONBTDF-HYBUGGRVSA-N 479.330 5.429 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3F)[C@H]2C(=O)N1c1cccc(-c2ccccc2)c1 13807019 CMEDXUQINCEJCE-PVHODMMVSA-N 464.496 5.544 0 40 JKAB Cc1ccc(-c2c([C@H]3c4ccccc4C(=O)N3CC(=O)Nc3cccnc3)c3ccccc3n2C)cc1 13944017 SQBGWNYFIPVISG-SSEXGKCCSA-N 486.575 5.733 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Br)ccc4OC)cc3n2)cc1 13955243 BAZFONIKFPIUSJ-UHFFFAOYSA-N 493.405 6.095 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)N2CC=C(c3ccccc3)CC2)cc1 14117491 GQGLVMWEDVHXCV-HXUWFJFHSA-N 455.558 5.064 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 14166466 HQAZNYRKBCLSAP-HSZRJFAPSA-N 467.388 5.476 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(Cl)cc4Cl)c3)oc2c1 14272211 HQPCTAHZBVIPGG-WEVVVXLNSA-N 457.744 7.415 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4c(F)c(F)c(OC)c(F)c4F)c3)nc2c1 14277916 FRTHGJMWYOPSNN-UHFFFAOYSA-N 478.829 6.528 0 40 JKAB COc1ccc(/C=C\c2nc3ccccc3nc2OCc2ccc(C(=O)OC(C)C)cc2)cc1 15321288 JMDJXKJBOKDUEN-ATVHPVEESA-N 454.526 5.953 0 40 JKAB O=C(COc1ccc(CNc2cccc(-c3nc4ccccc4s3)c2)cc1)N1CCCCC1 16545523 FEPQEQZXDMCWQS-UHFFFAOYSA-N 457.599 5.967 0 40 JKAB CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCc1ccc(Cl)cc1 16689061 GAWSJNOMCABSQB-QFEZKATASA-N 491.012 5.705 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(Cl)cc2)c1 16789620 QMDCURIMDJUEKZ-UHFFFAOYSA-N 469.035 5.921 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3c([nH]c4ccccc43)c2=O)cc1 17052117 IKWJDTMDVPBBJH-UHFFFAOYSA-N 459.958 5.804 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(C)c2C)cc1 17270765 GUELBFPWXHYKPN-UHFFFAOYSA-N 495.587 5.358 0 40 JKAB CCSc1nc2n(n1)[C@@H](c1ccc(C(C)C)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2 17316870 PXSDVNKRMMRXRZ-QFIPXVFZSA-N 463.607 5.450 0 40 JKAB Clc1ccc(N2C(c3ccccc3)=NN(c3ccccc3)[C@H]2c2ccc3c(c2)OCO3)cc1Cl 19117363 YGOZIAIOHWWTJO-MHZLTWQESA-N 488.374 7.109 0 40 JKAB COc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Cl)c1OCc1ccc(Cl)cc1Cl 20228385 GGAUYRCQQKWLKT-UHFFFAOYSA-N 480.863 7.149 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4ccc(Cl)cc4Cl)ccc3o2)cc1OC 20412048 FXPDLGQSCXDZJV-UHFFFAOYSA-N 473.312 5.836 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(-c4nn5cnnc5s4)c3)o2)cc1Cl 20529100 IWAJCJODWDCQOC-CSKARUKUSA-N 461.934 5.727 0 40 JKAB O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc2c(c1)CCCC2 20554892 SFTWGNJQAPHBGY-UHFFFAOYSA-N 462.619 5.204 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCC)c(OCC)c1 20672278 ALRDPAKEZOWOJI-HHHXNRCGSA-N 483.568 5.823 0 40 JKAB COc1cccc(C(=O)Nc2ccc3nc(SCCOc4ccc(C)cc4OC)sc3c2)c1 20895204 CSPCWDRFTPDWKL-UHFFFAOYSA-N 480.611 6.045 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2s1 21595728 NZDAQGPJWOXKLH-UHFFFAOYSA-N 460.342 6.464 0 40 JKAB Cc1cccc(CN(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 22535805 PCKFCBKMOCCBTI-JOCHJYFZSA-N 499.076 5.642 0 40 JKAB CCc1cccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)c1 24981401 QRQQRWFBJIAJLE-UHFFFAOYSA-N 463.386 5.538 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)c2c(F)cccc2F)ccc1Cl 28879452 DPTJGJCDCAPKJP-UHFFFAOYSA-N 450.894 5.086 0 40 JKAB Cc1ccc(C(C)C)c(OCCn2c([C@@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)c1 31903633 WEBAALMZDHCXDB-HSZRJFAPSA-N 467.613 6.376 0 40 JKAB Cc1ccc(-c2nc(NC(=O)COc3ccc(Cl)c(C)c3)sc2NC(=O)c2ccco2)cc1 32624667 DSRPRXSXWUMNRY-UHFFFAOYSA-N 481.961 5.943 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OCC(C)C 33591738 MPNJTVPKEDEPPG-FBHDLOMBSA-N 490.528 5.073 0 40 JKAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCc3ccc(Cl)cc3Cl)n2C)C(C)C)c1 34882546 BOYKKMYNYNFLHW-LJQANCHMSA-N 463.434 5.850 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2Cl)c1 35074331 GXFLJYVOSNIDHV-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB CCN1C(=O)/C(=C/c2cn(Cc3ccccc3F)c3ccc(Br)cc23)N(C)C1=S 39556390 UBZHGTQPEDRHNC-JMIUGGIZSA-N 472.383 5.011 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2C)cc1 44086743 HSYLLGHBECPEEP-UHFFFAOYSA-N 463.990 6.241 0 40 JKAB O=C1c2ccccc2C(=O)N1CCc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1 44928653 DJUKTCILDHASTD-UHFFFAOYSA-N 485.503 5.043 0 40 JKAB Cc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2ncc(-c3ccccc3)c2n1 54274613 CAKDTBAWYINVTH-UHFFFAOYSA-N 463.585 5.059 0 40 JKAB Cc1ccc(-n2cnnc2SCC(=O)N[C@H](Cc2cccc(F)c2)c2cccc(F)c2)cc1 58179804 MAGMVLWLXQWSLY-HSZRJFAPSA-N 464.541 5.046 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1c1ccc(Cl)c(Cl)c1 59418229 NHQQRCQLGQXIPA-SRZZPIQSSA-N 474.340 6.952 0 40 JKAB CCOc1ccc(-c2noc(-c3nn(-c4cccc(Br)c4)c(=O)c4ccccc34)n2)cc1 64949957 QCYRJOURGPMWLW-UHFFFAOYSA-N 489.329 5.264 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCCOC(C)C)c1 67240042 MMRXZGHTFILSDT-UHFFFAOYSA-N 479.602 5.305 0 40 JKAB CCOc1ccccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)Nc1ccccn1 67295026 DDEDMBPMPOBWEM-RWEWTDSWSA-N 464.319 5.474 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1 67689758 YLLPGICFKIXUAL-UHFFFAOYSA-N 473.982 5.338 0 40 JKAB CCCC(=O)N1C[C@H](C)CC[C@]12O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 70691852 FIZHQYRFEXOULK-KNSOZBHSSA-N 483.737 6.326 0 40 JKAB biogenic CC(C)c1ccc(CNC(=O)c2cn(-c3ncccc3-c3nc(-c4ccccc4)no3)cn2)cc1 71768578 XITILXUBLIHPPC-UHFFFAOYSA-N 464.529 5.038 0 40 JKAB COc1ccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(C)ccc4[nH]c3=O)=NN2C(C)=O)c(OC)c1 79112240 APKLWNUNFVWVST-VWLOTQADSA-N 481.552 5.218 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2cccc(OCc3cccnc3)c2)S1 96118161 RLKLKLNZHNLLGT-SIKLNZKXSA-N 464.591 5.167 0 40 JKAB Cc1nnc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)n1C1CC1 97997974 OWPFIZAXZIDVPR-YADHDMJBSA-N 495.699 5.960 0 40 JKAB C[C@H](C(=O)Nc1ccc(Br)cc1C(F)(F)F)c1cccc(C(=O)c2ccccc2)c1 98073281 DGRSLPPDEPTOFZ-AWEZNQCLSA-N 476.292 6.441 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccc(C)c(C)c1 100032683 MIFOGNVIMMGEFM-AHPZMPFVSA-N 485.584 5.563 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(O)=C2[C@@H]1c1ccc(C)cc1 100429470 QFFORMHEPFFYOZ-CHJDUVSTSA-N 466.581 6.964 0 40 JKAB O=C(/C=C\C(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1c(Cl)cc(Cl)cc1Cl 100483948 PVAYWDBKLFNXLA-UPHRSURJSA-N 474.938 6.674 0 40 JKAB Cc1ccc(S[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2Sc2ccc(Cl)cc2)cc1 100913186 CDPVKSDHDTUNHU-SFTDATJTSA-N 474.434 6.497 0 40 JKAB CC(C)(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc1 101153906 FWTOXAOGUDVTRJ-KCHLEUMXSA-N 476.576 6.188 0 40 JKAB CCOc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 101190896 FPSDNMWJSNNGOE-VABKMULXSA-N 483.351 5.443 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)cc1 102099243 SUGPTCPIEDWDQW-NRSPTQNISA-N 493.390 6.319 0 40 JKAB C[C@H](OC(=O)c1ccccc1SCC(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)C(=O)c1ccc(F)cc1 102401772 KSXKJWWTQCGDDP-JMGGBPHFSA-N 483.605 5.287 0 40 JKAB Cc1ccc2c(c1)[C@H]1NC(=S)N(c3ccccc3)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1 104785581 WCZYAGRRIOZCLJ-FBLLAGFSSA-N 463.990 5.448 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1sc2cc(Cl)ccc2c1Cl 108233815 XJUGJMHVBPRHSB-UHFFFAOYSA-N 450.199 6.642 0 40 JKAB CCc1cccc(C)c1N1C(=O)C[C@@H](Sc2ccc(NC(=O)C3CCCCC3)cc2)C1=O 113564155 YFQLKDJBJNRXIO-JOCHJYFZSA-N 450.604 5.500 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H](C)[C@]2(Br)C(C)=O)C1 118918420 UZRDIAJZUXAVEP-NZINOJMGSA-N 453.461 5.930 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 222550154 YHMLVVYDKUFTTQ-VWLOTQADSA-N 451.010 5.758 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222654932 GVHSAMWUIDZBFJ-NDEPHWFRSA-N 491.075 5.993 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 222800502 WKQFELBNBKNPDE-HXUWFJFHSA-N 473.803 5.660 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)NCc2cccc3ccccc23)cc1)c1ccccc1 222855943 MFYWYYAGHMKJLX-OAQYLSRUSA-N 472.610 5.128 0 40 JKAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223193740 SEADZLYPJVKIKC-DEOSSOPVSA-N 452.957 5.145 0 40 JKAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223212115 UKSMTUOCZCYSPP-NDEPHWFRSA-N 474.620 5.705 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 223251302 ZHTIHXWMLVZFCJ-UXHICEINSA-N 495.461 5.867 0 40 JKAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 223300273 XQJOMTAZYGJIRX-HSZRJFAPSA-N 454.614 5.267 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223316616 RDEFVNDGKNUSBJ-GDLZYMKVSA-N 499.010 5.805 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1C 223367780 WUPBXLJONFTLPA-LSYYVWMOSA-N 486.656 5.545 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 223369639 BPYSLCPJECDYLB-UHFFFAOYSA-N 464.631 5.467 0 40 JKAB COc1ccc(CN(C(=O)C(C)C)[C@H](C(=O)NCc2ccccc2Cl)c2ccccc2)cc1 223554876 SREIVXZIJHJPGJ-VWLOTQADSA-N 464.993 5.391 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 223594894 AEFXADCQTITUTF-FQRUVTKNSA-N 497.466 6.091 0 40 JKAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(Cc2ccc(Br)cc2)CC1 223626024 ZUHKAFFGCYEMLD-UHFFFAOYSA-N 467.407 5.010 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 223908723 JDOJFHXERSMGNQ-FQRUVTKNSA-N 497.466 6.091 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223937335 DDFIGKIUVZWRQD-VWLOTQADSA-N 491.503 6.773 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)ccc1NC(=O)C(C)C 224079588 QCJUUYXPIQNLKW-IZZNHLLZSA-N 496.640 5.347 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)c1 224248553 CMIYQARZTBQEPX-DNQXCXABSA-N 455.539 5.525 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 224313792 XMLBWWPJPNWXHM-RUZDIDTESA-N 479.020 5.738 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1OC 224408697 SAKCRMINELFPRC-OAQYLSRUSA-N 493.431 5.247 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccc(C)n3C)cc2)cc1 224699262 XVNFUOXIXYFBEF-CLJLJLNGSA-N 454.599 6.006 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224814645 YOXMURJAVZWBQT-GDLZYMKVSA-N 484.640 5.381 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)c1 224815576 FHOGGPBPZUIUIK-CLJLJLNGSA-N 486.597 5.075 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224839617 VYNCGEGGTZXINK-LJAQVGFWSA-N 486.656 5.662 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224845051 DDNVCOJLVLSUSN-SANMLTNESA-N 479.020 5.192 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)ccc1F 224891400 YLAPBSCTYRADPZ-CLJLJLNGSA-N 471.605 5.568 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)ccc1F 224893211 ACUSXHZFSYNFFI-BJKOFHAPSA-N 480.971 6.289 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224943036 KNHNZQAWKYGMCB-UHFFFAOYSA-N 487.275 7.042 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 224978759 TWSDGUAPOMEWGJ-GDLZYMKVSA-N 488.647 6.046 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 225148711 HBQDJDAUJWKSTM-SANMLTNESA-N 485.068 6.064 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1C 225168934 PQUWMKFWZHFXSU-KAYWLYCHSA-N 482.609 6.176 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 225173427 XUSUFXLHHOPONC-IAGOWNOFSA-N 467.462 5.559 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC1CCCCC1 225226785 NTHGPBYSOORRQD-IBGZPJMESA-N 471.439 5.166 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225460868 JRWFLGHDTGZYEW-VGSWGCGISA-N 481.489 5.949 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)c1 225614525 QCHNDTAUDPEFAK-GOSISDBHSA-N 481.489 5.785 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 225715881 IAPMQXJASFGJEY-MBSDFSHPSA-N 493.475 6.020 0 40 JKAB CC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccccc3Cl)n2)CC1 225937275 KRIMIKHLXLMGCF-GOSISDBHSA-N 473.090 5.089 0 40 JKAB COc1cc(C)ccc1OCC(=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257229523 FYKJKINELMOSTN-LJQANCHMSA-N 454.954 5.021 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3c(F)cccc3F)ccc2Cl)c1C 408547283 YIAFGRPPNIEVEL-UHFFFAOYSA-N 450.894 5.288 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2)c(C)c1 408556028 BWNDYNWXEHCNBM-INIZCTEOSA-N 488.959 5.323 0 40 JKAB CSc1ccccc1NC(=O)CSc1nnc(COc2cccc3ccccc23)n1C 408595764 NTTPPYGMLHDFME-UHFFFAOYSA-N 450.589 5.000 0 40 JKAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 408616262 FNEUPPOKONFFNB-MQAYZUIZSA-N 466.647 5.256 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 408678246 DMOORWAYRHBMFB-HXUWFJFHSA-N 497.375 5.729 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(Br)c2)C1=O 408815540 HXWTWXHIRIYRQJ-NVNXTCNLSA-N 456.720 5.487 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 408969708 SGLQKXLAFXOCNY-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CC(C)c1ccc(/C=C2\N=C(c3sc4cc(Cl)cc(Cl)c4c3Cl)OC2=O)cc1 408969764 UDSGHZJCDCYPLA-CHHVJCJISA-N 450.774 7.329 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1Cl 409008370 XMVOPBGGLFDFMT-NSHDSACASA-N 472.781 6.209 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 409009382 FADNSPCZLXESBE-WGOQTCKBSA-N 466.512 5.959 0 40 JKAB CCOc1cc(C)c(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1C(C)C 409075720 ZOHAAQXLFWSDDB-BKUYFWCQSA-N 487.021 5.318 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(C)cc4)C3=O)cn(CC(=O)N(CC)CC)c12 409130483 IAQPGDQUGWJWCR-HAHDFKILSA-N 475.614 5.621 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409140376 RNTPMPOHVYOPJZ-PWXYAVEVSA-N 473.414 6.998 0 40 JKAB CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OCc3cccc4ccccc34)c2)N2NC=NC2=N1 409176506 PNPAXBCECLVGGS-AREMUKBSSA-N 468.557 5.295 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)C(=O)O2)cc1Cl 409198689 CYBFBADCBVENLQ-YSMPRRRNSA-N 453.925 6.725 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C1=O 409241128 IYLCSNMUTYVANW-CIAFOILYSA-N 475.397 6.069 0 40 JKAB CC(C)(C)c1ccc(OCCOc2cc(Br)ccc2-c2nc(O)c3ccccc3n2)cc1 409258205 UEFFXKLSNFFMRM-UHFFFAOYSA-N 493.401 6.520 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409360153 LTTKAQYXMJFRNH-UHFFFAOYSA-N 498.674 5.336 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C(=O)N1c1ccccc1 409361850 QVRDJUQJHUDWRB-FSJBWODESA-N 462.933 6.723 0 40 JKAB CSc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccc(C)cc3)n2)cc1 585146590 SPCBJDVMJSABJM-UHFFFAOYSA-N 486.622 5.817 0 40 JKAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643571689 PNCWOUYFNYXSTH-UHFFFAOYSA-N 488.550 5.240 0 40 JKAB O=C(COc1ccc(Cl)cc1)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643576321 UUUQHTUQFTZICN-UHFFFAOYSA-N 466.965 5.888 0 40 JKAB O=C1CN(CC2CCCCC2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1 643589387 QZSJNKZTUVFYMF-UHFFFAOYSA-N 458.986 5.362 0 40 JKAB C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc(C(=O)O)cc1)CC(=O)O3 1614471222 PXLRZTWYETUUBN-IERDGZPVSA-N 492.524 5.013 0 40 JKAB biogenic CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1 683818 BSGGWXSZYJHGLL-UHFFFAOYSA-N 467.978 5.506 0 40 JKAB O=C(NCCc1ccccc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 845250 LCHMDRIDANJYGV-UHFFFAOYSA-N 489.295 5.150 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)Nc1cccc(C(F)(F)F)c1 851201 KWQCHFDFSIOQJG-UHFFFAOYSA-N 478.279 5.705 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 952929 QHEZGERZPJRMHQ-UHFFFAOYSA-N 485.634 6.091 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)NCc3ccccc3)cc2c1 1327685 DQUIUQBWFCHLFY-UHFFFAOYSA-N 455.558 5.147 0 40 JKAB FC(F)(F)c1cccc(N2CCN([C@@H](c3cccs3)c3nnnn3C3CCCCC3)CC2)c1 1328088 GMCNUXXIBFZRQM-NRFANRHFSA-N 476.572 5.170 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2Cl)n1-c1cccc(C)c1 1328329 ODHXNSLFDJSSRX-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CCOC(=O)[C@H](Sc1nnc(COc2ccc(CC)cc2)n1Cc1ccccc1)C(C)C 1350584 XIPDXUCPKGGUDL-HSZRJFAPSA-N 453.608 5.148 0 40 JKAB Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Cc2c(Cl)cccc2Cl)cc1C 1393220 NMPTYOMHQBZIIA-UHFFFAOYSA-N 454.400 5.898 0 40 JKAB COc1ccc(NC(=O)[C@]2(C)CSc3ccccc3C(=O)N2Cc2ccc(C)cc2)c(OC)c1 1410572 YJMVEOIQEKXDGP-MHZLTWQESA-N 476.598 5.158 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(C(=O)Nc3ccc(I)cc3C)cc2)c1 1435566 BKGHYOQDNGLSQB-UHFFFAOYSA-N 470.310 5.413 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3cccc(C)c3C)cc2)sc(C)c1C 1785427 WOEHGVKCLKKWHJ-SFHVURJKSA-N 494.613 5.817 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccccc2Cl)cc1 1791574 AYUHMWGRHPZLOK-LJQANCHMSA-N 479.020 7.245 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(-c3ccccc3)cc2)sc(C(=O)OC(C)C)c1C 1810679 MKFBQTBHBBTOKZ-UHFFFAOYSA-N 481.570 5.483 0 40 JKAB CC(C)Cc1nc2sc3c(SCc4ccc(Cl)c(Cl)c4)ncnc3c2c2c1CCCC2 1827305 FKULDYHTPIRVIY-UHFFFAOYSA-N 488.509 7.916 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 2079307 DPTIZCHQUVODQO-UHFFFAOYSA-N 450.387 6.884 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1cccc2ccccc12 2202408 UOVRUSONOOOGSN-UHFFFAOYSA-N 454.530 5.957 0 40 JKAB COc1ccc(CN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2ccc(O)c(OC)c2)cc1 2210117 DJHSSDUMIZCHDO-DEOSSOPVSA-N 491.927 5.223 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(I)cc1 2277200 FOYGKCFMEQDJAD-UHFFFAOYSA-N 477.323 5.449 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)c1 2411112 XKUXQRAPJWUMSJ-LJQANCHMSA-N 452.919 5.442 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2425255 JSGFBIQUAJMLBU-JOCHJYFZSA-N 460.555 5.713 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)cc1OC 2427316 FWPCXWZLCWHULL-RUZDIDTESA-N 489.955 5.560 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(C)c2)cc1 2441363 XHWWLIRFJKVXDO-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)c(C)n1Cc1cccs1 2646916 ZEIIJVLUGUUHBJ-MHZLTWQESA-N 477.630 5.162 0 40 JKAB COc1ccc(C(=O)N(C)c2ccc(-n3cccn3)cc2)cc1COc1ccc(Br)cc1 2783812 DAYCQKBWPOHVNU-UHFFFAOYSA-N 492.373 5.499 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)sc(C)c1C 2807396 HOOQCIOTHUEAFH-UHFFFAOYSA-N 488.491 5.522 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)CSc4ccc5ccccc5c4)cc3)sc2c1 3219295 DANQAXJJECZXDZ-UHFFFAOYSA-N 498.629 6.699 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c1 3224909 DGQYQESXLLTUIT-UHFFFAOYSA-N 453.947 5.630 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c2C(N)=O)C1 3229588 UYOFXCADQNOVMM-FDPSAONLSA-N 482.609 5.476 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1cccc(Cl)c1 3235252 IHAOERHPMBQJQQ-UHFFFAOYSA-N 464.934 5.047 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ncc(Cl)cc3Cl)n2-c2ccccc2)cc1 3258831 JLAGTCKHMHCGRW-UHFFFAOYSA-N 486.384 5.376 0 40 JKAB O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1OCc1ccc(F)cc1 3264766 XYNFDSYJZCRHJR-UHFFFAOYSA-N 483.539 5.791 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)Nc1ccccc1OC(F)F 3283883 KLXZCTHBWXPTTD-UHFFFAOYSA-N 461.848 5.316 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccc(Cl)c(Cl)c1)N1C(=N2)C=Cc2ccccc21 3290162 FMGXCXWBGXNFIB-RUZDIDTESA-N 491.809 7.807 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(N(c4ccccc4)C(C)C)cc3)o2)cc1 3295822 AINCLJSZQRDDOX-UHFFFAOYSA-N 474.586 6.023 0 40 JKAB COc1ccc(OC)c(/C=C/C(=O)N(c2nc(-c3ccc(C)cc3)cs2)c2ccccc2OC)c1 3345284 LKVSHCNTZHDQOY-DTQAZKPQSA-N 486.593 6.522 0 40 JKAB COc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccc(Oc4ccccc4)cc3)s2)cc1 3353565 OWKQBIAOHGXRQL-MRXNPFEDSA-N 478.599 6.202 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ncc(Cl)cc3Cl)n2C(C)C)cc1 3413432 VZEIEDFSLRFAFP-GFCCVEGCSA-N 466.394 5.356 0 40 JKAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)NCc1ccc(Cl)cc1Cl 3460327 ROKQSPHQIDOIAR-UHFFFAOYSA-N 480.351 5.319 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1cccc(F)c1 4426572 IVBSIOFUIOQJMO-UHFFFAOYSA-N 492.675 6.144 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCCC2(CCCCC2)C1 6149573 KSIRXZBPEMJFFE-QHCPKHFHSA-N 462.642 5.104 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1Br 6601807 ZMJPODKNMPKLQO-UHFFFAOYSA-N 471.738 6.562 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)c4ccccc4n3)[C@@H](c3ccccc3)C2)cc1 8426517 MUHFHLQDVLKFPZ-MUUNZHRXSA-N 490.994 7.315 0 40 JKAB O=C(O[C@@H](c1ccccc1)c1nccc2ccccc12)c1ccc(I)cc1 8433107 YYPXBNZWXDDLFK-QFIPXVFZSA-N 465.290 5.786 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCCOc3cc(C)cc(C)c3)CC2=O)c1 8753454 GRLATLJAQFVRJZ-QFIPXVFZSA-N 499.611 5.660 0 40 JKAB Cc1cc(C)cc(OCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 8759651 GJXIAWJVILCNOQ-NRFANRHFSA-N 457.549 5.782 0 40 JKAB O=[S@](CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Br)cc1 8762158 VZLWTPVIUYZFDX-SANMLTNESA-N 470.215 5.800 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 8832806 SLNGUAVUWMDCCF-UHFFFAOYSA-N 495.560 5.974 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3cc(C)ccc3O)[nH]n2)cc1 8845459 WLDMDLIZCOBICY-UHFFFAOYSA-N 466.497 5.650 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1C 8899030 FKJOOGOJDRTKNI-XYOKQWHBSA-N 479.399 6.695 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)sc2c1CCCC2 8901446 WUNMUXQYWSJUDE-UHFFFAOYSA-N 490.836 6.398 0 40 JKAB CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1O 8934550 DMQIYYIHXJKZCP-OAHLLOKOSA-N 459.717 5.306 0 40 JKAB COc1ccc(-c2cc(SCC(=O)c3ccc(F)cc3)nc3c2CC[C@H](C(C)(C)C)C3)cc1 8965136 LDGGUWICGDSSQB-FQEVSTJZSA-N 463.618 7.022 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3cc(C)n(C4CC4)c3C)nnc2-c2ccncc2)cc1 8965468 PSNIOSJVYNLEMM-UHFFFAOYSA-N 473.602 5.456 0 40 JKAB COCCCn1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nnc1-c1ccccc1Cl 8989374 AQZKAEGFIAYKJY-UHFFFAOYSA-N 492.001 5.115 0 40 JKAB CCOc1ccc(Br)cc1C(=O)Nc1cccc(-c2nnc(-c3ccco3)o2)c1 9095024 GYFLPFYJDOKXKM-UHFFFAOYSA-N 454.280 5.410 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)C1CCN(S(=O)(=O)c2ccccc2)CC1 9095295 XCIBUCAXTWNUFG-UHFFFAOYSA-N 496.441 5.156 0 40 JKAB Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc(Br)c2)n1 9210601 ORMJAMKBDIVMLP-JOCHJYFZSA-N 475.342 5.626 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccc(Cl)cc1 9235222 KWRCYCMVQGXSCO-BTCMVKGNSA-N 499.072 8.479 0 40 JKAB O=C(Nc1ccccc1F)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238081 GMXJDPYXFKNBCP-VQTJNVASSA-N 465.941 5.135 0 40 JKAB CCCN(CCC)C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238807 KALYUNLHRRRYAA-UXHICEINSA-N 456.015 5.006 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(Sc3nc4ccccc4[nH]3)n2)cc1C 9246545 UFUVEILVQTZCHC-UHFFFAOYSA-N 467.602 6.620 0 40 JKAB O=C(CSc1nnc(NC(=O)c2cccc(Cl)c2)s1)Nc1ccccc1C(F)(F)F 9365611 RVXKKPBGFZBEAA-UHFFFAOYSA-N 472.901 5.193 0 40 JKAB CCCCOc1ccc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)CCCC4)cc1 9369279 MAPITCDXCCWOFQ-UHFFFAOYSA-N 477.655 6.917 0 40 JKAB Cc1cccc(CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2C)c1 9382858 GCSUWGWNCZQQRG-UHFFFAOYSA-N 458.612 5.601 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccc(C(C)C)cc1)N(C(=O)Nc1ccc(Cl)cc1)CC2 9391348 MNFIGUVEWGJKEZ-VWLOTQADSA-N 495.019 6.691 0 40 JKAB CC(C)(C)c1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1 9409146 QPGFZNMFCOCPNW-MHZLTWQESA-N 451.570 5.868 0 40 JKAB COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(Cl)ccc2OC)c1 9413745 XCSKYXRBJNCBCW-UHFFFAOYSA-N 450.878 5.608 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 9570917 WQYUJFHYGYVQLC-UHFFFAOYSA-N 463.006 5.805 0 40 JKAB O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCC(c2nc3ccccc3s2)CC1 9579349 FZYFFKBIOVMTPR-UHFFFAOYSA-N 495.601 5.256 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9592609 ZEFLDBAOGQNANN-GOSISDBHSA-N 476.001 6.108 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccccc2OCc2csc(C)n2)cc1 9666091 JNVORZPMXXVJOL-UHFFFAOYSA-N 473.554 5.544 0 40 JKAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1F 9694901 FVNCIAKIVZOUEL-UHFFFAOYSA-N 496.391 5.198 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2c(oc3ccccc32)c1=O 9751362 HPCXKHWQCSBRRH-UHFFFAOYSA-N 457.502 5.198 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(N3CCCC3)cc2)n1-c1ccccc1 9782786 NXEZOGOARVMKQK-UHFFFAOYSA-N 485.613 5.274 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCC[C@H](c2nc3ccccc3s2)C1 9813719 CRCQLHCUICQLJD-HNNXBMFYSA-N 475.599 5.326 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3)o2)cc1OC 9874492 SBUKMVUYEREGQR-QFIPXVFZSA-N 495.988 6.188 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)n2ncnc2N1 9905430 RQYAQOQJMOZDOQ-XMMPIXPASA-N 471.948 5.438 0 40 JKAB CCn1c(SCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)nnc1C1CC1 9950839 CTBKLPLGTPOHRP-UHFFFAOYSA-N 493.633 5.764 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccc2c(c1)OCO2 10002985 NTXNRFWPDNEOTD-UHFFFAOYSA-N 467.959 5.472 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(C)c(Cl)c4)cc3C[C@H]2C)cc1 10326728 FRTUXLFWNLTQLM-QGZVFWFLSA-N 454.979 5.349 0 40 JKAB CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 10333518 NRRDWAAPABMSKY-UHFFFAOYSA-N 477.413 5.928 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@H](C)C3)cc1 11726608 ZZXVVBSAZILINT-GOSISDBHSA-N 479.671 5.402 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2ccccc2OC(F)F)nnc1-c1c[nH]c2ccccc12 12312198 XRMOZGUJUQSPAD-UHFFFAOYSA-N 499.587 6.339 0 40 JKAB Clc1ccccc1COc1ccc(-c2noc(COc3ccc(Br)cc3)n2)cc1 12375558 QZTMMGYSKWQPJF-UHFFFAOYSA-N 471.738 6.311 0 40 JKAB Cc1ccc(C)c(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1 12485184 MVBLYEOXPKRCGN-RUZDIDTESA-N 475.658 6.214 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3ccccc3C(F)(F)F)(N(C)C)C(C)(C)C)ccc21 12492449 NDCLNNUKEQICAU-UMSFTDKQSA-N 485.534 8.267 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)cc2C)n1Cc1ccccc1 12494101 VEHLSYNXTSYXSJ-UHFFFAOYSA-N 458.587 5.350 0 40 JKAB O=C(CSc1nccn1Cc1ccccc1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 12507173 SRDRKLQRBFKPRZ-UHFFFAOYSA-N 477.611 5.090 0 40 JKAB COc1ccc(C(c2c(C)nn(C)c2Nc2ccccc2)c2c(C)nn(C)c2Nc2ccccc2)cc1 12555472 PRAHGRRLVYDWHI-UHFFFAOYSA-N 492.627 6.446 0 40 JKAB CC(=O)Nc1cccc(N[C@@H](C)C(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c1 12557970 JABAESBYBVDUIN-NYHFZMIOSA-N 450.926 5.070 0 40 JKAB Nc1c(-c2nc3ccccc3s2)nn(-c2ccc(Cl)cc2)c1C(=O)c1ccc(Cl)cc1 12566748 SSPLOTBTKHSFAW-UHFFFAOYSA-N 465.365 6.269 0 40 JKAB CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N[C@H](C)CCCC(C)C)c(=O)cc21 12660485 QFFVPKYZOBXDFZ-GCJKJVERSA-N 468.638 5.573 0 40 JKAB biogenic COc1cccc([C@@H]2c3sc(=O)n(Cc4ccccc4)c3SC[C@H]2C(=O)Nc2ccccc2)c1 12861528 WEWSTZYBRBPWNV-PKTZIBPZSA-N 488.634 5.459 0 40 JKAB Nn1c(SCCCC(c2ccc(F)cc2)c2ccc(F)cc2)nnc1-c1cccc(F)c1 12882704 BIUFJEBWCMLDSB-UHFFFAOYSA-N 454.521 5.781 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)c2ccco2)c1 13025818 CDDDROKUWSEGCN-DEOSSOPVSA-N 466.965 5.384 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)cc1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 13063176 VGJJDXHKRIEMKF-UHFFFAOYSA-N 475.614 5.071 0 40 JKAB COc1cc(Br)c(CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1OC 13114759 VCSMGRRMBBHDNA-UHFFFAOYSA-N 485.407 5.833 0 40 JKAB CCc1cc2c(SCC(=O)Nc3cc(-c4ccccc4)nn3-c3ccccc3)ncnc2s1 13125928 IQRZWTJGOICKTM-UHFFFAOYSA-N 471.611 5.837 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500796 ZCOKZCHBLVFYGI-AREMUKBSSA-N 484.648 5.790 0 40 JKAB CCOc1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2cccc(OC)c2)cc1 13502268 HLZGZZLOKRSKRS-MHZLTWQESA-N 487.600 5.326 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1cccc(O)c1 13569223 BKRXYEQTKHVDDH-QHCPKHFHSA-N 457.917 5.252 0 40 JKAB COc1ccc(-n2nc(C)c3c2N=C(O)C[C@@H]3c2ccccc2OCc2ccc(F)cc2)cc1 13570854 GFOASFGJHHKCPE-HSZRJFAPSA-N 457.505 6.031 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716163 ZAZOPGYCRFONHO-DEOSSOPVSA-N 452.576 5.279 0 40 JKAB CCn1c2ccccc2c2cc(/N=c3\cc(-c4cccs4)oc4ccc(OC)cc34)ccc21 13729089 NGCYYQATPHXFIW-BYNJWEBRSA-N 450.563 7.530 0 40 JKAB Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c(Cl)c1 13769481 GKPXHTNCJAMYEG-CVDCTZTESA-N 473.743 6.618 0 40 JKAB O=C(c1ccco1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 13815992 KBFHZQXKOZZMLG-FJUJMQFGSA-N 486.527 5.261 0 40 JKAB CCOc1cc(/C=C2\SC(=O)NC2=O)c(Br)cc1OCc1ccc(Cl)cc1 13880973 CIYCCLUYCOXVCM-IUXPMGMMSA-N 468.756 5.404 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1OCc1ccc(C)cc1 14132218 VNGYIBKDHXXEJM-OGLMXYFKSA-N 495.600 6.972 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1 14270560 YQRURVKRUUFMQM-UHFFFAOYSA-N 463.006 6.308 0 40 JKAB CCOc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c(Br)cc1OC 15016744 BYXDJMPFFQAAAM-WZONZLPQSA-N 485.403 6.160 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccc(Cl)cc1 15947710 GJHSOYDYVNSIIV-XMHCIUCPSA-N 482.989 6.183 0 40 JKAB COc1cc(CNC2CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16195585 WSQWFCAARAQRSJ-UHFFFAOYSA-N 473.238 6.766 0 40 JKAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc(Cl)c1OCc1ccccc1F 16605827 RLWNCTDAFZYZCN-YFKJYVEOSA-N 458.017 6.905 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(N2CCC(C)CC2)cc1 16609317 FDVQBVVDSUIDAF-UHFFFAOYSA-N 482.216 5.709 0 40 JKAB CCOC(=O)CSc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16758005 ZRSPGPZVNHDDTN-UHFFFAOYSA-N 468.376 5.505 0 40 JKAB CC(C)N(Cc1ccccc1)c1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16768367 VMDJTSJPHCEBBM-UHFFFAOYSA-N 497.440 7.265 0 40 JKAB Cc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)c(C)c1 17025767 PJEOIAJMWYZABS-UHFFFAOYSA-N 461.656 6.660 0 40 JKAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Br)c2)c1 17249247 WWDADOIDYCNEBN-UHFFFAOYSA-N 469.364 5.245 0 40 JKAB c1cc(-c2noc(CSc3nnc(SCc4nc(-c5ccsc5)no4)s3)n2)cs1 18519605 BRCQOVCHVNYJRM-UHFFFAOYSA-N 478.631 5.346 0 40 JKAB COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc(Cl)cc2Cl)cc1 19325534 GKJZXPUJZPNDSN-UHFFFAOYSA-N 471.428 6.417 0 40 JKAB Cc1cc(C)c2c(=O)c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)[nH]c2c1 19793546 FWKJEZCGVDULQC-UHFFFAOYSA-N 451.614 5.361 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 19856318 RIGLATYEKIFERW-UHFFFAOYSA-N 480.630 5.660 0 40 JKAB O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)Nc1cc(Cl)ccc1Oc1ccccc1 19937697 LDUOQPGDQYMNNT-UHFFFAOYSA-N 466.324 5.717 0 40 JKAB Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3cccs3)c(=O)[nH]c2c1 19973038 GXCUZWQKHGHJLI-VWLOTQADSA-N 498.656 5.431 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 20105045 SNPTXRRWHUZFNC-VWLOTQADSA-N 480.630 5.179 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(CN2CCCc3ccccc32)cc1 20110564 WEVOFIRFLKQWTE-UHFFFAOYSA-N 480.995 6.776 0 40 JKAB O=C(CSC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)Nc1cccc(C(F)(F)F)c1 20182447 WZFAFYKRBWTBCA-NRFANRHFSA-N 494.498 5.409 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)ccc3o2)cc1OC 20412044 CIBJWYIUUSAZSN-ZDUSSCGKSA-N 487.339 6.225 0 40 JKAB CCc1ccccc1NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(C)c3)ccc2s1 20448005 PDPZDGUKPXREGD-UHFFFAOYSA-N 494.638 5.858 0 40 JKAB COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)O 20569163 AZALBOXABMGNRY-PMACEKPBSA-N 463.555 5.741 0 40 JKAB Cc1nc2sc([C@@H](c3ccc(Cl)c(Cl)c3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 22626420 CHOMAMFINJPFQZ-OAQYLSRUSA-N 487.456 6.156 0 40 JKAB CCOC(=O)C1=C(C)N[C@H]2S/C(=C\c3c[nH]c4ccccc34)C(=O)N2[C@H]1c1ccc(C(C)C)cc1 22745661 AJTACQSVBMIVIL-BKCWCNPISA-N 487.625 5.673 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(N4CCC(C)CC4)cc3)o2)cc1Cl 22752987 RPVYTVBHSSLQGJ-ZRDIBKRKSA-N 494.060 6.671 0 40 JKAB Oc1c([C@H](c2ccc(Cl)cc2)N2CCc3ccccc3C2)sc2nc(-c3ccco3)nn12 22851995 YDONDVCPQUYEGE-FQEVSTJZSA-N 462.962 5.558 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607131 HUYNNJKHNCQWQN-UHFFFAOYSA-N 469.006 5.188 0 40 JKAB O=C1CCC(=O)N1CCSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1 24835308 IZEXAAIAJWTFRK-UHFFFAOYSA-N 499.782 5.275 0 40 JKAB O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1c2ccc(O)cc2Oc2cc(O)ccc21 25694237 QCPUENHVOGCWPW-UHFFFAOYSA-N 472.107 6.696 0 40 JKAB CCCCC1=N[C@@H]2Sc3c(SCc4ccc(Br)cc4)ncnc3[C@@H]2C2=C1CCC2 26464306 FTTYRLGZQIPYJM-SIKLNZKXSA-N 486.504 7.172 0 40 JKAB CCc1c(C)sc2nc(SCc3cc(-c4ccco4)on3)n(C[C@H]3CCCO3)c(=O)c12 27573832 HHPBAUWCYLJXSF-OAHLLOKOSA-N 457.577 5.048 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2oc3ccc(Cl)cc3c2C)c2c[nH]c3ccccc23)cc1 27793660 SWGPSVWMCLXMLD-JOCHJYFZSA-N 458.945 6.446 0 40 JKAB CN(CC(=O)Nc1ccccc1OC(F)F)Cc1cn(-c2ccccc2)nc1-c1ccccc1 28728327 UZXGLULHMUINSD-UHFFFAOYSA-N 462.500 5.211 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 30865630 YHTSJTGYWYJREU-HNNXBMFYSA-N 477.007 5.269 0 40 JKAB COc1cc([C@H]2Nc3cc(Cl)ccc3-c3ccnn32)ccc1OCc1cccc(C(F)(F)F)c1 30952920 JFNFMSWLOMCKNY-DEOSSOPVSA-N 485.893 6.782 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccc2c(c1)OCO2 32126942 NIFCLNAXHNGYLP-UHFFFAOYSA-N 496.342 5.113 0 40 JKAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN(C)Cc1ccc(OCC)c(OC)c1 32654905 OAZAHBKKVFDZOG-UHFFFAOYSA-N 452.595 5.153 0 40 JKAB CCn1c(SCC(=O)NCC(F)(F)F)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 32719149 LNGUDGYDIDDAJU-UHFFFAOYSA-N 485.535 5.259 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3cc(C)cc(C)c3)c2c1 32985776 MTQRVFODNLAUBZ-UHFFFAOYSA-N 454.526 5.713 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3)sc2c1 33000681 IVMIJBRILKQDPM-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB Cc1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CCCC3)cc2)cc1 33058658 YEENSGBLKHBFQC-UHFFFAOYSA-N 483.637 5.718 0 40 JKAB CCCOc1c(Br)cc(/C=C2/C[C@H](C)Cc3c2nc2ccccc2c3C(=O)O)cc1OC 33490510 CWEIHIUVNTYPSY-ZKMNFCBKSA-N 496.401 6.616 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Br)cc1)CN(Cc1ccccc1)C2 33647089 MMZUFXLVWMZYIF-ZHZULCJRSA-N 485.381 6.252 0 40 JKAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)c1ccc(Br)cc1 35086024 LOCFOLQMUIEPKQ-UHFFFAOYSA-N 460.397 5.231 0 40 JKAB COc1ccc(-c2noc3nc(C)cc(C(=O)Nc4cnn(Cc5ccc(Cl)cc5)c4)c23)cc1 36619393 GHJIMYTXCOMTMZ-UHFFFAOYSA-N 473.920 5.357 0 40 JKAB CCN1C(=O)/C(=C/c2cn(Cc3ccccc3Cl)c3ccc(Br)cc23)N(C)C1=S 39556324 BEQOBPYDLRYJDX-JMIUGGIZSA-N 488.838 5.525 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2)CC1 40717423 PUESTANKSSBODY-UHFFFAOYSA-N 477.649 5.447 0 40 JKAB CCOc1ccc(-c2cc3c(SCc4nc(-c5cccc(C)c5)oc4C)nccn3n2)cc1Cl 45925446 XIVIJQQZIVYMFM-UHFFFAOYSA-N 491.016 7.013 0 40 JKAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)[C@H](C)Oc3cc(C)ccc3C(C)C)n2)cc1 59299842 ULZPGQCNRRAKMI-ROUUACIJSA-N 465.619 5.845 0 40 JKAB COc1ccccc1-n1c(-c2cccs2)nn(CN2CCN(c3ccc(F)cc3)CC2)c1=S 62724574 OUVGEYMCRNPCOX-UHFFFAOYSA-N 481.622 5.059 0 40 JKAB CCc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)NCc2ccccn2)cc1 67245057 TVWDNTQQYXIQMI-UHFFFAOYSA-N 491.638 5.128 0 40 JKAB COc1cccc(Cn2cnc3sc(-c4nc(-c5ccc(Cl)cc5)no4)c(C)c3c2=O)c1 67260335 WLFRNACSCQYTHK-UHFFFAOYSA-N 464.934 5.194 0 40 JKAB Cc1csc(Sc2ccc(NC(=O)CCn3cnc4sccc4c3=O)cc2Cl)n1 72318917 POYKVEHYRCXZGL-UHFFFAOYSA-N 463.009 5.056 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3C(=O)c2ccc(OC)cc2)cc1Cl 72332667 AMHVFIWIUIHISK-BKMJKUGQSA-N 462.933 5.500 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1 89969547 COPYNYNHDLZVOA-UHFFFAOYSA-N 451.573 5.072 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCc2nc(CC(C)C)no2)cc1Cl 96943511 XYNVYJCJAAFMKW-BOPFTXTBSA-N 489.022 5.669 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2CN(C[C@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=S)Nc1ccccc1 100362904 HCUKIAODHHOVII-LONBXWGNSA-N 480.718 5.968 0 40 JKAB O=C1/C(=C/Nc2cc(Cl)ccc2Cl)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 100406703 XGBGVSNAWOOPFB-LDADJPATSA-N 477.269 6.652 0 40 JKAB CCCOc1ccccc1[C@H]1C2=C(O)CC(C)(C)CC2=Nc2ccccc2N1C(=O)c1ccccc1 100425608 PWRPJDKFCIXICT-LJAQVGFWSA-N 480.608 7.582 0 40 JKAB CCCCCCn1nc(C)c(C(c2ccc(N(C)C)cc2)c2c(C)nn(CCCCCC)c2O)c1O 100706570 XDTATKKUDZHFBS-UHFFFAOYSA-N 495.712 6.514 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 100744478 AKGZGYCPEILHJF-YVJSCUARSA-N 473.742 6.847 0 40 JKAB biogenic O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)NCC1(N2CCCCC2)CCCCC1 102350183 VFVWLCZTGMYSBC-FDIHYXAFSA-N 451.493 5.415 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1cccs1 102645591 ODKRJUMHAHQFBU-ONOMSOESSA-N 470.638 7.879 0 40 JKAB C[C@@H](OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2 102956160 FXGYCEHJUKBNQH-BGSOBKSBSA-N 488.600 6.231 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccc(SC)cc1 107606703 PAPGLBFOXHTSGN-UHFFFAOYSA-N 484.643 5.258 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1cccc2ccccc12 205704578 VGGCCMXMNNNEMR-ZVHZXABRSA-N 491.565 5.415 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 222752984 OQLSIZJAWOJQLB-FQEVSTJZSA-N 451.394 5.013 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 222903025 CKAILPNSEFENMO-QFIPXVFZSA-N 465.034 5.087 0 40 JKAB C[C@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222925172 GQZYKTXJZDSBBY-LEWJYISDSA-N 492.641 5.390 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 222982353 OFBATBUYSWZZKO-IBGZPJMESA-N 497.433 5.315 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C(C)C 223197470 KGIHIZKXTNQNLO-RBUKOAKNSA-N 489.454 5.283 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1C(C)C 223269434 UXDPZKWKJVNVEN-QFIPXVFZSA-N 456.630 6.176 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 223272767 SEAYZAHRYBARAM-OAQYLSRUSA-N 451.394 5.049 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 223540833 GVIGRHJQYVTPHL-RLWLMLJZSA-N 479.020 5.274 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223751908 XZJWXEUHTSEQBD-JWQCQUIFSA-N 458.587 5.327 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 223793695 GWZGOXWSHYNXES-UHFFFAOYSA-N 494.657 5.031 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc2c3c(cccc13)CC2 223825809 INOSRLZRXSOFRM-UHFFFAOYSA-N 456.567 5.157 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 223899945 NWAJNCDXIKJESB-NRFANRHFSA-N 465.421 5.404 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 223902449 DYJQZJFIJZDAGF-HSZRJFAPSA-N 495.516 6.508 0 40 JKAB Cc1c(Cl)cnc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)c1Br 223981709 CDQOVRFOTVYSSF-UHFFFAOYSA-N 456.812 5.743 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1Cl 224049255 XOWYHOGKMWFZJD-LOSJGSFVSA-N 499.080 5.937 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 224186023 UAFZXXVEGGPQSN-AREMUKBSSA-N 492.660 5.614 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)o1 224322901 LLWNABYBGKCNAQ-FTJBHMTQSA-N 483.593 5.922 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 224352064 WKKMQDQSVUDAFM-XMMPIXPASA-N 457.014 5.202 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1C 224422371 ZMQIKMYFMBBZGF-SANMLTNESA-N 490.619 5.376 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1Cl 224479132 YLEGGJOWVZPTBL-HXUWFJFHSA-N 487.880 5.824 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 224594387 CNGFYABOUQHEFE-VWLOTQADSA-N 468.663 5.185 0 40 JKAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1CSc1ccc(C)cc1 224666097 IEPVZQOOGDLMQF-UHFFFAOYSA-N 460.643 5.644 0 40 JKAB Cc1ccccc1CN(C(=O)CSc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224767810 BXTXKDYKKFGGGM-SANMLTNESA-N 460.643 5.252 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(OC)c(CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224789252 NFXAQIUVXQUXOJ-UHFFFAOYSA-N 487.021 5.292 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c(C)c1 224902795 DEJJDAQKPKJVRP-LJQANCHMSA-N 491.459 5.855 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)ccc1Br 224925840 NJSRVAANUOBUPZ-RTWAWAEBSA-N 455.425 5.285 0 40 JKAB COC(=O)CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 224942566 RSWHCDNONFMOAW-UHFFFAOYSA-N 450.343 5.029 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 225284320 LEXRDGOZTHBZMA-IAGOWNOFSA-N 467.462 5.559 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1 225557456 DPCPXHYKTVVVOT-IZLXSDGUSA-N 496.636 5.905 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2)o1 225557507 DPCPXHYKTVVVOT-VSGBNLITSA-N 496.636 5.905 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)cc1 225575467 ZVPDRCZTTRQDPP-RRPNLBNLSA-N 487.673 5.698 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)cc1 225690307 TXQOHOIUBVSWGO-UAPYWLNTSA-N 476.598 5.255 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 225740258 ZDFCODJQVKUJQA-JPYJTQIMSA-N 463.449 5.875 0 40 JKAB COc1cc2c(cc1S(=O)(=O)NCCSCc1c(Cl)cccc1Cl)CCCC2 225740711 UTNPNPDSRPBNEX-UHFFFAOYSA-N 460.448 5.093 0 40 JKAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 225805790 BSPKJQWQZFGHLE-UHFFFAOYSA-N 499.876 6.211 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccccc3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 257215365 CPTNWSYCQKRQHX-BVSLBCMMSA-N 456.512 5.482 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2cc(-c3cccc(F)c3)no2)o1 257240512 HTUZTKAQWULWCY-JOCHJYFZSA-N 461.493 5.436 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccs3)cc2Cl)C1 260911661 CPOYYFKFEZRLKX-UOIPHLHCSA-N 483.106 6.456 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)cc(Cl)c1OCc1ccccc1F 408554766 DEWJNFXSZZFVAT-UHFFFAOYSA-N 499.207 7.485 0 40 JKAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc(Br)c1 408558708 SFSBGYPXVDAHEP-UHFFFAOYSA-N 497.773 5.076 0 40 JKAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1cc(Cl)ccc1Cl 408564064 XJUIFHXECPFQBB-UHFFFAOYSA-N 491.396 5.071 0 40 JKAB CCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 408588220 CYRTXXSYCPVXKA-OAQYLSRUSA-N 477.413 5.084 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408592297 LACFHVDSMRDQTL-NRFANRHFSA-N 496.938 5.196 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2c(Cl)cccc2Cl)c2ccc(OC)c(OC)c2)cc1 408627526 NOCPXUUGUOVQKO-UHFFFAOYSA-N 482.385 5.415 0 40 JKAB COc1ccc(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)cc1 408638914 VDZGUGFKGUEKAY-IRLDBZIGSA-N 487.552 5.272 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc(Cl)cc2)nc1-c1cccc(Cl)c1 408696058 VPXCTXBRICZNRF-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(C)c(Cl)c3)nn2-c2ccc(Br)cc2)c1 408699819 WJLWGWIVTIHPDF-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1-c1ccccc1 408918153 GXAHJVUBKHGGMO-QUESLEJDSA-N 461.948 6.101 0 40 JKAB CCCCSC1=NC(C)=C(C(=O)Nc2ccccc2)[C@@H](c2cc(OC)c(OC)c(OC)c2)N1 408990580 OELSELUFGOOYNF-JOCHJYFZSA-N 469.607 5.159 0 40 JKAB Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1C 409004397 CKMNURRGVGEUNR-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)Cc2ccc(Cl)c(Cl)c2)cc1 409005783 VWLWUSKQBKFUAI-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB CC[C@@H](C)Oc1c(Br)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409070903 PKLHQDYRDRRGCH-UDPFGDFPSA-N 479.758 5.386 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2sc(CC)c(C)c2c(=O)n1-c1ccc(C)cc1 409113787 FNMXTAHKPUAYKE-UHFFFAOYSA-N 491.682 6.228 0 40 JKAB CC(C)Oc1ccc(OCCn2cc(/C=C3\SC(=O)N(C(C)C)C3=O)c3ccccc32)cc1 409126550 CHKQECPSIXJFMK-IWIPYMOSSA-N 464.587 5.952 0 40 JKAB CC[C@@H](OC(=O)c1ccc(C)c(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1)C(=O)c1ccccc1 409181745 FPYCCXSHZXTBQB-JOCHJYFZSA-N 496.346 5.921 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3cccc(Cl)c3)cc2)cc1 409183080 RBOCZBIYYLPNTN-UHFFFAOYSA-N 489.062 5.137 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br 409365799 OWFBSFBMVONMAX-UNOMPAQXSA-N 489.391 5.221 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(Cl)c2)c(C)c1 409367306 QZHHDVFAYLYPQK-UHFFFAOYSA-N 471.022 5.137 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)Nc1cccc(Cl)c1 409411646 YLJTTZCSYOMUOU-UHFFFAOYSA-N 470.765 6.092 0 40 JKAB CC1(C(=O)N2CCC[C@H]2c2cncc(Cc3cccc(F)c3)n2)CCN(Cc2ccccc2)CC1 585262006 TZXLXIHMNCMLRN-MHZLTWQESA-N 472.608 5.172 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2Cl)CO[C@H]1c1cccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)c1 585294854 KVSKMSLHZWRWKU-CIVUWBIHSA-N 484.080 7.026 0 40 JKAB CCCN1CCCCCCN(C(=O)C2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582176 NSWIDYUEFMYJQT-RSXGOPAZSA-N 454.655 5.822 0 40 JKAB Cc1cc(C(=O)N2CCCCCCCN(C(=O)C(C)C)c3ccccc3C2)c(-n2cccc2)s1 643587487 FWYLEFOIMIWTDC-UHFFFAOYSA-N 477.674 6.443 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)c4cccc(I)c4)ccc3o2)c1 677010 JQEKWHBJFKXKAV-UHFFFAOYSA-N 470.266 5.360 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1cc(Cl)ccc1Cl 779402 LESVHUGXMYTFOZ-UHFFFAOYSA-N 470.381 5.482 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)Nc2ccccc2)c1C 870720 IRPLKYXWCOFSRL-UHFFFAOYSA-N 472.950 5.075 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2-c2ccc(OC)cc2)cc1 917744 KZBPZUGPYTYNGO-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(Cc1cccs1)C(=O)Cc1cccs1 922529 KMJPTBDQUUPWRM-DEOSSOPVSA-N 468.644 5.277 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 959955 FMJZIDSIVANWPJ-UHFFFAOYSA-N 496.350 5.032 0 40 JKAB O=C(CSc1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1ccc(Br)cc1 976615 HCXNCZQUFAVDJI-UHFFFAOYSA-N 465.376 5.428 0 40 JKAB Cc1cccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)c1 1105881 PFRBLKHAFDWHKI-NRFANRHFSA-N 467.447 5.010 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(Cc1cccs1)C(=O)c1cccs1 1333496 XOEGZFFEEQVBCN-QFIPXVFZSA-N 456.608 5.781 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)cc1 1828430 LELLSXYCJPQIID-UHFFFAOYSA-N 487.353 6.736 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 1838223 WATWUKYNTCZAPO-KPKJPENVSA-N 461.553 5.955 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4C)nc4ccccc34)c2C(=O)OC)C1 2083750 IJHVMOFYRWDAHJ-SFHVURJKSA-N 484.621 6.826 0 40 JKAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccccc4)CC(=O)N32)cc1 2092062 LVNJRJQAJDEZLU-BHBYDHKZSA-N 477.608 5.219 0 40 JKAB biogenic CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)c3ccccc3)c12 2092635 QTWWFUMYAUEWAG-SANMLTNESA-N 471.509 5.237 0 40 JKAB biogenic COc1ccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccccc5)nn24)CCCC3)cc1 2246283 DWAASOVDKWAWGJ-UHFFFAOYSA-N 478.621 6.602 0 40 JKAB CCOC(=O)c1c(NCc2cc(OC)ccc2OC(=O)c2ccccc2)sc2c1CCC2 2279494 ZTCKHWXRMBUFRH-UHFFFAOYSA-N 451.544 5.253 0 40 JKAB O=C1[C@@H]2C(c3ccccc3)(c3ccccc3)[C@]2(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 2314338 WYCOMKQAUHNHKB-IRPSRAIASA-N 484.382 6.421 0 40 JKAB CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 2387658 SHOONIVCCCANQU-IBGZPJMESA-N 457.910 5.064 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccccc2)sc1C 2418524 UKFUWENPCOSAQJ-SFHVURJKSA-N 467.344 5.379 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)(C)C)n2-c2ccccc2)cc1 2448254 HVVTZIWGWPTYRP-UHFFFAOYSA-N 472.614 5.971 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1 2768005 ORYDQAXLGVQXRG-HNNXBMFYSA-N 460.599 5.874 0 40 JKAB CCOc1cc(C(=O)Nc2sc3c(c2C(=O)O[C@H](C)CC)CCCC3)ccc1OC(F)F 2793709 ZNBPFKNOYVLBDU-CYBMUJFWSA-N 467.534 5.835 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1ccc(Cl)cc1 2799559 XAOJOZAURKDCCU-CYBMUJFWSA-N 451.901 5.613 0 40 JKAB COc1cccc(C2=N/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)C(=O)O2)c1 2825366 WOSFFKLBTMWUOY-UFFVCSGVSA-N 484.335 5.934 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1sccc1SCc1c(Cl)cccc1Cl 3047295 KKURXYOKEDDSTE-UHFFFAOYSA-N 473.244 7.362 0 40 JKAB O=S(=O)(Oc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1)c1cccc(C(F)(F)F)c1 3063670 VWVANCRPEPIXPC-UHFFFAOYSA-N 497.800 6.333 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)s2)cs1)c1ccc(C(=O)c2ccccc2)cc1 3241538 RAAVQAXVAMNGHN-UHFFFAOYSA-N 469.385 6.117 0 40 JKAB COc1cc([C@@H]2SCC(=O)N2Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)ccc1O 3281356 AYLIEPRAHJCIMQ-SANMLTNESA-N 475.545 5.167 0 40 JKAB O=c1c2c3c(sc2nc(SCc2nc4ccccc4s2)n1Cc1ccccc1)CCCC3 3314872 ANPSOPQZPHNWOS-UHFFFAOYSA-N 475.664 6.287 0 40 JKAB O=C(CCN1c2ccccc2Sc2ccccc21)OCC(=O)c1ccc(Br)s1 3321236 FUQKOEMNTZZZPK-UHFFFAOYSA-N 474.401 5.930 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CCCOc1ccc(Cl)cc1C 3328549 RYIAUBCCEAEQJN-UHFFFAOYSA-N 486.033 6.968 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2sc3ccccc3c2Cl)cs1 3533438 QCCQADDYKBXSCH-UHFFFAOYSA-N 456.976 5.858 0 40 JKAB COc1cccc(NC(=S)NCCc2c(-c3ccc(F)cc3)[nH]c3c(Cl)ccc(Cl)c23)c1 3771341 HCGPXRPKALJKNY-UHFFFAOYSA-N 488.415 6.819 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1cccc(Cl)c1 4122742 FSWLGVDJQKAREE-UHFFFAOYSA-N 479.989 6.407 0 40 JKAB COc1ccc(CNc2nc3ccccc3n2Cc2ccc(Cl)cc2)c2c(OC)cccc12 6176994 ISYJNBWHDJFPOR-UHFFFAOYSA-N 457.961 6.521 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1C 8610109 BEGHNDFFGGVERU-UHFFFAOYSA-N 450.608 5.250 0 40 JKAB aggregator CCn1cc2nc(SCc3cccc(C(F)(F)F)c3)n(Cc3ccc(C)cc3)c(=O)c2n1 8619170 WANHPISJTAUMED-UHFFFAOYSA-N 458.509 5.281 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3cccc4ccccc34)ccc2OC)cc1 8708453 MXJYBMDOYOGOLV-UHFFFAOYSA-N 490.581 5.229 0 40 JKAB COc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)nc3ccccc32)cc1 8752856 RLQUWOSUNKEUFS-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cc(Cl)cc(Cl)c1OC 8899635 RBWFSIWBLHTMRD-UHFFFAOYSA-N 485.367 7.195 0 40 JKAB O=C(Cn1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O)Nc1cc(Cl)ccc1Cl 8919505 SGZKWJPXIPEHTC-UHFFFAOYSA-N 484.408 5.949 0 40 JKAB CN(CCOc1ccc(-c2ccn(C(=O)c3ccc(C(F)(F)F)cc3)n2)cc1)c1ccccn1 8925847 VVOQZNUFXAXLLR-UHFFFAOYSA-N 466.463 5.168 0 40 JKAB CC(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 9007687 HNSHWRRZNIZJQU-ZCYQVOJMSA-N 481.821 7.468 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)o1 9049700 BZTIVVLYRCDQLZ-BTYIYWSLSA-N 467.497 5.960 0 40 JKAB CN(C)c1ccc([C@@H](CNC(=O)c2cc(F)c(F)cc2Cl)c2c[nH]c3ccccc23)cc1 9119775 VJWUBEBRCKOMGC-LJQANCHMSA-N 453.920 5.727 0 40 JKAB O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)C1(c2ccc(Cl)cc2)CCCC1 9130206 LKTCSMZYYRPOTL-UHFFFAOYSA-N 457.283 5.183 0 40 JKAB O=c1c2ccccc2nc(SCc2cn3cc(Br)ccc3n2)n1-c1ccccc1F 9144412 BMFZGWQBVPQRMA-UHFFFAOYSA-N 481.350 5.227 0 40 JKAB Cc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC(C)C)cc4)=NN32)cc1 9216403 IBGRMDNJFSKPRY-AZGAKELHSA-N 477.402 6.787 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1Cl 9226629 KZIPLIMZGQBTPZ-UHFFFAOYSA-N 493.144 6.220 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nnc2-c2ccc(OC)cc2)cc1 9308337 UOPWSLFGBFDBHT-UHFFFAOYSA-N 490.585 5.081 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1Cc1ccccc1 9323619 YFOCQYWNYPTIPI-KGENOOAVSA-N 463.331 5.121 0 40 JKAB c1ccc(CN2CCC3(CC2)Oc2ccccc2[C@H]2CC(c4ccc5ccccc5c4)=NN23)cc1 9330687 SZDKSEFMUCSROA-GDLZYMKVSA-N 459.593 6.376 0 40 JKAB Cc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccccc2C)cc1 9379904 SFKIEXRYYLOKKG-SDNWHVSQSA-N 478.333 5.778 0 40 JKAB CC(C)CCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1 9382934 MRJHVVYYDPVFLS-UHFFFAOYSA-N 478.565 5.849 0 40 JKAB CCc1cccc(CC)c1-n1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1S[C@H](C)CC 9390880 BANAYEHIWGDHED-DKODJIDWSA-N 480.722 6.115 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3cccc(Br)c3)[C@H]2C1=O 9461152 YFEBEVINXQOVED-VSKRKVRLSA-N 497.776 5.462 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccccc2OC)n1Cc1ccco1 9508611 DGFIIYGKPCEHNS-UHFFFAOYSA-N 498.992 5.296 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccc(C)cc5)[C@@H](C)C4)ncnc32)cc1 9531118 QAGLHTCNSFELKC-QHCPKHFHSA-N 489.623 6.120 0 40 JKAB Cc1ccc(-c2nc(-c3cc4cc(Br)ccc4oc3=O)sc2CC(=O)O)cc1 9553703 SWVYRLIPBKPFSY-UHFFFAOYSA-N 456.317 5.282 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2[C@H](C)CCC[C@H]2C)n1-c1ccc(Cl)cc1 9632407 AWNUHKXVZDPQQN-IAGOWNOFSA-N 471.026 5.478 0 40 JKAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc(-c2cccs2)n1C1CC1 9645789 WRUQEVDLXVKRKP-UHFFFAOYSA-N 471.011 5.126 0 40 JKAB CCCCOc1cc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)ccc1OC 9813893 LFCWIZUWIQZOFP-AQTBWJFISA-N 457.983 5.393 0 40 JKAB COc1ccccc1N1CCN(c2nc3c(-c4cccc(F)c4)nnn3c3ccc(Cl)cc23)CC1 9858890 WOBMVWTUQSOQHN-UHFFFAOYSA-N 488.954 5.072 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(-c3ccccc3F)n2C2CC2)c2ccccc2)c1 9908980 RORXGQDJUOXZME-XMMPIXPASA-N 472.589 6.508 0 40 JKAB Cc1ccc(-c2ccc([C@H]3N=C(O)c4c(sc5c4CC[C@@H](C(C)(C)C)C5)N3)o2)cc1Cl 10058985 ZVLWNUCXWOWYQE-QRQCRPRQSA-N 455.023 7.550 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccccc1Sc1ccccc1 10335973 OHGPWJHYKSTXAJ-UHFFFAOYSA-N 474.607 6.199 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 12112486 BBMNPFKCFMMLNG-UHFFFAOYSA-N 491.638 5.511 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)Cc1c[nH]c2ccccc12)C1CCCCC1 12475785 BMSCOEBKRRJHLG-MHZLTWQESA-N 477.674 6.123 0 40 JKAB Cc1cc(C)c(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c(C)c1 12482665 OSCXKGQOVCWAPZ-MUUNZHRXSA-N 492.660 6.578 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C(=O)N3CCCC3)c3ccccc3)nnc2-c2cccnc2)c(C)c1 12618998 UXDWOJPYFWYDCY-XMMPIXPASA-N 469.614 5.402 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nc2ccc(SC(F)F)cc2s1 13015010 JHIRRXOKHWUUBY-UHFFFAOYSA-N 469.897 6.619 0 40 JKAB Cc1ccc(NC(=O)COC(=O)COc2ccc(C3SCCCS3)cc2)c(Br)c1 13028928 HMNAJDBXWULOLK-UHFFFAOYSA-N 496.448 5.187 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 13038000 GKAZXIDWDVJPBY-HSZRJFAPSA-N 473.926 5.861 0 40 JKAB O=C(NCc1ccco1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 13124140 GEHMBPUOYMNMCF-GOEBONIOSA-N 459.255 5.373 0 40 JKAB CCCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1-c1cccc(C(F)(F)F)c1 13133977 VFVZZWWVDILWJK-UHFFFAOYSA-N 498.596 5.486 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCC2=CCCCC2)cc1 13148462 DZKXJRGYDHQIMA-IBGZPJMESA-N 475.614 5.609 0 40 JKAB CC(=O)N(c1nc(COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cs1)c1cccc(C)c1C 13163609 SBZTXPSOLDZEOK-UHFFFAOYSA-N 491.012 6.908 0 40 JKAB NS(=O)(=O)c1ccc(NP(=O)(/C=C(\Cl)c2ccccc2)/C=C(\Cl)c2ccccc2)cc1 13304218 ZQSISLNMLRLDLV-BMJUYKDLSA-N 493.352 6.499 0 40 JKAB CC(C)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506037 AMRLSVSOILNFCU-RUZDIDTESA-N 493.629 5.028 0 40 JKAB CC[C@@](C)(CCNC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1ccccc1OC)c1ccccc1 13752206 SYWVXIKVEJDSOS-IZEXYCQBSA-N 473.657 6.879 0 40 JKAB CC(C)c1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(-c4nnc(S)n4C[C@@H]4CCCO4)cc3N2)cc1 13959795 IBJVGCNURCNLNI-SCTDSRPQSA-N 492.571 5.393 0 40 JKAB CCOC(=O)Cn1nc(-c2ccc(Br)cc2)c(Cl)c1-c1ccc(Br)cc1 13960596 HPWWOFMVXLJNAO-UHFFFAOYSA-N 498.602 5.959 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)N(C)C)c3ccccc3)n2[C@@H]2CCCC[C@@H]2C)cc1 14226624 CCKJAAJNENYMEQ-NMNUPHIUSA-N 464.635 5.627 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(N2CCCC2)c(Cl)c1 14273152 CWCWKLMWVRIUMK-UXBLZVDNSA-N 461.776 7.159 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OCC 15013921 XVPNXPQXMFOSLL-XDHOZWIPSA-N 481.998 5.297 0 40 JKAB CCOc1ccc([C@H]2SCC(=O)N2c2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 15106022 KHBQFISAZBIMPH-RUZDIDTESA-N 458.608 6.654 0 40 JKAB CCc1ccc(OCC(=O)NC(=S)Nc2cccc(-c3nc4cc([C@H](C)CC)ccc4o3)c2)cc1 16161997 VOZYGXOADKNNHW-GOSISDBHSA-N 487.625 6.463 0 40 JKAB COc1ccc(-c2sc(NC(=O)c3ccccc3Br)nc2-c2ccccc2)cc1 16217372 ZGYBOGHYDWZHDQ-UHFFFAOYSA-N 465.372 6.501 0 40 JKAB COc1ccc(CCNCc2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)cc1OC 16227394 VMZNNTUYDOHYLN-UHFFFAOYSA-N 459.945 5.416 0 40 JKAB CCN1CCc2c(sc(NC(=O)CCSc3ccccc3)c2-c2nc3ccccc3s2)C1 17288768 ZDTSSZATUQCHJJ-UHFFFAOYSA-N 479.696 6.524 0 40 JKAB Cc1nc(-c2ccccc2)sc1C(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccco1 17365779 VTWBBPMMVFMNSD-UHFFFAOYSA-N 499.514 6.011 0 40 JKAB Cc1cc(-c2ccc(NC(=O)NC3CCCCC3)c(C)c2)ccc1NC(=O)NC1CCCCC1 19690503 ZYLGHKKYHBGPNJ-UHFFFAOYSA-N 462.638 6.879 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 20489903 MNMFNUXWKMODJF-MRXNPFEDSA-N 491.034 5.577 0 40 JKAB CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2ccc(C(C)C)cc2)n2c(nc3ccccc32)N1 21005504 JTHRSXOLMDNQTO-VWLOTQADSA-N 456.977 6.741 0 40 JKAB O=C(COc1ccccc1Cl)Nc1ccc2nc(SCC(=O)Nc3nccs3)sc2c1 21149505 LEWPXRRSPLXLHP-UHFFFAOYSA-N 491.019 5.155 0 40 JKAB Cc1ccccc1NC(=O)[C@@H](C)SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12 21937421 JPIAXEIRIAZYIW-VGOFRKELSA-N 454.555 5.087 0 40 JKAB Cc1ccc(C)c(NC(=S)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3F)CC2)c1 23182430 DBKTWQBLMJHZQA-CPJSRVTESA-N 482.694 5.742 0 40 JKAB COC[C@H](C)n1c(COc2ccccc2F)nnc1Sc1ncnc2sc3c(c12)CCCCC3 25058093 WDUXIABUGDROJM-HNNXBMFYSA-N 499.637 5.628 0 40 JKAB COc1ccc(-c2nc3c(s2)CN([C@@H](C(=O)O)c2c[nH]c4cc(Cl)ccc24)CC3)cc1OC 31815392 AQAXVEFDBPQQTI-JOCHJYFZSA-N 483.977 5.146 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32114734 HDJMFQHCODNLFV-UHFFFAOYSA-N 464.855 6.597 0 40 JKAB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F 32716643 GDFYEFMVCPWFAJ-UHFFFAOYSA-N 496.942 5.042 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2[C@@H]2CCCC[C@@H]2C)c1 32954423 WAFKWEPEAQPHHV-FXAWDEMLSA-N 464.591 5.464 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCC[C@H]3C)sc3c2CC[C@@H](C)C3)cc1 33890446 ZLYZFZWAWPZMOA-QZTJIDSGSA-N 469.651 5.337 0 40 JKAB O=C1N=C(Nc2ccccc2C(=O)O)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1 35042956 KECPBTJYBZJFFB-WQRHYEAKSA-N 469.316 5.490 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)cc1Cl 35352650 SVHNHOQAGJDLAM-INIZCTEOSA-N 493.412 5.359 0 40 JKAB Cc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)cc1 35400097 QUPUTUDNZYOSBE-UHFFFAOYSA-N 470.960 5.308 0 40 JKAB COc1cc(/C=C2/SC(Nc3cc(C)ccc3C)=NC2=O)ccc1OCc1ccccc1Cl 35645491 HWRAMYRBUSQWQC-ZVHZXABRSA-N 479.001 6.627 0 40 JKAB CCOc1cc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccc(Cl)cc1 35645841 BPZDGHOWNUZXBY-MFKUBSTISA-N 493.028 6.826 0 40 JKAB CCn1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1-c1ccc(Br)cc1 36631390 LETJNYNAWCLGJL-UHFFFAOYSA-N 459.413 5.261 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2Cl)s1)c1cc(Br)ccc1Cl 39723910 CAEUOYIJQUBEQW-UHFFFAOYSA-N 475.220 6.152 0 40 JKAB CC(C)N(C[C@H]1CCCN(Cn2nc(-c3cccs3)c3ccccc3c2=O)C1)C(=O)OC(C)(C)C 40155461 JNYOTCAJUXGEPX-FQEVSTJZSA-N 496.677 5.440 0 40 JKAB Cc1ccc(C)c(OCCn2c([C@@H]3CC(=O)N(c4c(C)cccc4C)C3)nc3ccccc32)c1 40252424 WREQZSWNUYDQSI-HSZRJFAPSA-N 453.586 5.869 0 40 JKAB CC(C)CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1ccc(OC(F)(F)F)cc1 44088063 PWPRVMLJRIRMGX-UHFFFAOYSA-N 461.336 7.493 0 40 JKAB O=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)N(C1CCCCC1)C1CCCCC1 57688537 ZPXJHHVTLNRPLO-UHFFFAOYSA-N 484.685 5.565 0 40 JKAB COc1ccccc1NC(=O)C1CCN(C(=O)Nc2ccc(Oc3cccc(C)c3)cc2)CC1 58861885 LRSKJMSCKCINBO-UHFFFAOYSA-N 459.546 5.679 0 40 JKAB O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 59195202 AJBSEDLPELTGEY-JMIUGGIZSA-N 456.256 5.696 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)c(C)c1 59459162 YHHAIVVTIIBCBU-UHFFFAOYSA-N 461.612 6.205 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)nn1-c1ccc(F)cc1 64950004 WPBFZAZAKOBFIT-UHFFFAOYSA-N 452.367 5.261 0 40 JKAB CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@@H]2C1 70692105 BNSKYFUGMLMCLM-BITJTSJCSA-N 486.737 7.145 0 40 JKAB biogenic CCCOc1cccc(C(=O)N[C@H](CCOC(=O)c2cccc(OCCC)c2)C2CCCCC2)c1 84758634 VPBOIQQKPKXGPK-HHHXNRCGSA-N 481.633 6.190 0 40 JKAB Cc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cc4ccccc4nc3Cl)C2)c1 95116031 WJKVMBMWQSJCPU-DEOSSOPVSA-N 461.974 5.737 0 40 JKAB CCc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1 100031565 JTBQMNFLZAGVNG-FXSPECFOSA-N 478.017 5.702 0 40 JKAB Cc1cc2c(cc1C)N(C(=O)CN1C(=O)[C@@H]3CCCC[C@H]3C1=O)C(C)(C)c1ssc(=S)c1-2 100692577 QQKXMHSEYITKNI-HUUCEWRRSA-N 486.684 5.580 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(OCc5ccccc5)cc4)[C@@H]3C2=O)cc1 101163352 PQWOEEQMSCRUAP-NHKHRBQYSA-N 490.559 5.625 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102220355 OXCOVHVSFZAFLF-JSZXIJHASA-N 476.455 5.481 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)C(F)(F)F)[C@@H](c4ccccc4)C3=C(O)C2)cc1 102646900 XJXDSCRAQFSNIR-BCHFMIIMSA-N 492.497 6.808 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@]2(c2ccccc2)C(=O)N1c1ccc(Cl)cc1 102708674 NGKKCMHSBRWVPL-ZEZDXWPOSA-N 480.951 5.713 0 40 JKAB COc1ccccc1CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2 103085104 MFQQWGOXLJUNOW-FXBPSFAMSA-N 478.548 5.203 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)cc1 108100588 LQWMMMBBKOCZBR-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1cc(Cl)ccc1Oc1ccccc1 216376701 CIOKJMQUHGSHDJ-UHFFFAOYSA-N 452.790 7.311 0 40 JKAB CCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 222611272 PFCVSLZRFYRHGM-DHLKQENFSA-N 482.665 5.181 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222626888 GAONKCCINFURPM-HHHXNRCGSA-N 493.047 5.440 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 222786245 GPTRXDQRICVZIH-XMMPIXPASA-N 485.411 5.067 0 40 JKAB CC(C)c1ccc(N(CC(=O)NCc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1 222831169 XKOYVANYEBSZEE-UHFFFAOYSA-N 472.610 5.475 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C)C(=O)NCc2ccc(Cl)cc2)cc1 222992689 GIXNBARRPKJQNO-FQEVSTJZSA-N 464.993 5.015 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 223025405 AKQVZIXADIKNMT-GOSISDBHSA-N 459.428 5.059 0 40 JKAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223363827 JOGPDDKDBUPRKE-MHZLTWQESA-N 463.021 5.959 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1C(C)C 223389180 LBFSXDZXCNDTHM-RTBURBONSA-N 493.069 5.059 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccccc1 223398864 HSNITKOSRMLVNF-RPWUZVMVSA-N 478.042 6.652 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(F)cc1 223479601 OOOHTKILDVOLCA-WXVAWEFUSA-N 476.592 5.068 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 223483194 YXLCUQUYJBGPIT-YWEHKCAJSA-N 456.630 5.401 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n(-c2cccc(Cl)c2)c1C 223485899 ATZQEIUBOIVJSA-IZZNHLLZSA-N 488.060 6.019 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1C 223707504 OGOUPKSWQHVXGT-UHFFFAOYSA-N 462.921 5.161 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 223766014 ZLVHXIIPVJJSFR-XMMPIXPASA-N 492.685 6.337 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 223871921 JOAIBLZSKGHDHS-XZOQPEGZSA-N 480.014 6.362 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c1 223889687 LAUHAGWSPMRFAW-CLJLJLNGSA-N 453.615 5.424 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 223922311 KWSUQCXFQJPORF-INIZCTEOSA-N 453.435 5.088 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224145138 DJENHNZXRNXNIB-LJAQVGFWSA-N 468.641 6.075 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 224154591 DGAKHAOLRBESPW-MUUNZHRXSA-N 456.630 5.321 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)c1 224251082 YCKGSOZFAGPQKZ-RPWUZVMVSA-N 489.984 6.179 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)OC)c2)cc1 224354257 WOBYIXPWAJZMGR-IZZNHLLZSA-N 482.609 5.398 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)c1 224524502 JXIDXQGGAHYWHY-BJKOFHAPSA-N 478.980 5.851 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 224527831 VKLRDNFLBQFKNN-JOCHJYFZSA-N 499.841 6.195 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224748701 LFXCHYILLDPNJA-HSZRJFAPSA-N 450.623 5.329 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224818112 MATIZZVPAJWDOD-INIZCTEOSA-N 481.851 6.056 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1Cl 224884257 APFPIAOFTCRTOE-ZEQRLZLVSA-N 496.419 6.840 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC1CCCCC1 224930693 NKMATYPFOVIWGR-GOSISDBHSA-N 461.433 5.711 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1C 225153328 NZJOSRJDJIZOFQ-IZLXSDGUSA-N 495.652 6.015 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225196565 RUYOHFIVXWZLRA-IBGZPJMESA-N 471.439 5.166 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225248927 IKKNQWHFOHTLDZ-LJAQVGFWSA-N 468.641 5.627 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 225275744 UQUIMQHIBMMXKH-QHCPKHFHSA-N 491.459 5.937 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225312004 YWPCQEDWFLXMAP-KGLIPLIRSA-N 490.258 6.175 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 225546455 QRRURFBIKNPUQX-AREMUKBSSA-N 472.629 5.057 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)cc1 225575678 XFLYQKXQFXAJKI-NSOVKSMOSA-N 495.652 5.490 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 225665879 BZQDRJCHQUNIGG-CVDCTZTESA-N 456.602 5.224 0 40 JKAB C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)/C(=C\c3ccc(OC(F)(F)F)cc3)C[C@H]12 253505232 DAWZZEGVIPPTIP-PUGIWGTESA-N 462.552 6.263 0 40 JKAB O=C(CC1(COc2cccc(Cl)c2)CCN(C(=O)c2cccc(Cl)c2)CC1)N1CCCCC1 257223690 DYNGMPHTIDRACH-UHFFFAOYSA-N 489.443 5.697 0 40 JKAB CCC[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(C(=O)NS(=O)(=O)c3cccc(Cl)c3C)ccc1OC2(C)C 257250634 JNJVLFCFCISXLY-BOCKYXSRSA-N 492.037 5.575 0 40 JKAB Cc1c(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cnc4ccccc4c2)C3)cccc1N1CCOCC1 257304170 SKIAXRMJVJVQCA-DQEYMECFSA-N 455.602 5.006 0 40 JKAB C[C@H](NC(=S)Nc1nc(N2CCc3ccccc3C2)cc(N2CCC[C@@H](C)C2)n1)c1ccccc1 260717784 PNBNUQGABSMSGW-RTWAWAEBSA-N 486.689 5.323 0 40 JKAB CCn1c(-c2ccc(Cl)c(Cl)c2)c(C)s/c1=N\C(=O)c1cc(OC)cc(OC)c1 408560737 DZPPROWVRBHAJG-FLFQWRMESA-N 451.375 5.610 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(Cl)cc3)cc3cc(Cl)ccc32)cc1C 408577013 IBCLUUVYCDKZLQ-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB CC(C)Oc1ccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 408620611 PSZVAZULGCAFNG-UHFFFAOYSA-N 472.994 5.346 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Sc1ccccc1)c1cccc(Cl)c1 408678041 DPAMJMKWERCTHO-UHFFFAOYSA-N 475.035 5.676 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(Br)cc2)c1 408696729 DUXZAVYZTOHJFC-UHFFFAOYSA-N 483.369 6.411 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2C)n1 408697016 DPSZOBXFIKLIRM-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1)c1ccccc1 408698889 SQKTVPMTEIKEMU-UHFFFAOYSA-N 452.297 5.281 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc(C)c1Cl 408703451 RWFOORKLPADINE-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB O=C(NCCSc1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704793 SYAAGQVTOQSHAW-RUZDIDTESA-N 483.058 5.636 0 40 JKAB COc1ccc(Br)c2c1-c1nc(Nc3cccc(Cl)c3Cl)sc1CC2 408888665 YOTRXLXHXKFDAP-UHFFFAOYSA-N 456.192 6.730 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(Cl)cc3)N2[C@@H]1c1ccc(OC)cc1OC 408988033 GRSFCWRMFFSUTD-JOCHJYFZSA-N 470.978 5.652 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(CC)cc2)cc1 409099361 QMGSFLKFTAMLRV-UHFFFAOYSA-N 493.032 6.280 0 40 JKAB Cc1ccc(COc2c(Br)cc(CNc3cccc(C)c3C)cc2Br)cc1 409111151 BGLLNLIAAPIECD-UHFFFAOYSA-N 489.251 7.328 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Br)c1OCc1cccc(F)c1 409117211 NUQLPIHBCDOKQE-WOJGMQOQSA-N 480.355 5.622 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C1=O)N1CCCC1 409143976 HTEZMFVEZOAFIM-UDWIEESQSA-N 491.396 5.231 0 40 JKAB O=C1S/C(=C/c2cc(Br)ccc2OCc2ccccc2)C(=O)N1CC1CCCCC1 409148194 XRLNIUPXXMQMIV-HYARGMPZSA-N 486.431 6.645 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)c1 409176271 ZPLQWRROPCUBBM-UDWIEESQSA-N 484.986 5.997 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1 409232409 HGYIFTOIGXIVNK-QGZVFWFLSA-N 487.419 5.060 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2OC)C1=O 409350192 URTISKAWHSNUON-HAHDFKILSA-N 476.554 5.312 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1cc2ccccc2o1 409361736 QVOIWBURJOWQMZ-UHFFFAOYSA-N 481.792 6.402 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2-c2ccccc2)c1 409363901 JUMUGPXQJZEPOS-UHFFFAOYSA-N 497.649 6.405 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2c(F)cccc2Cl)c(OC)c1 409378163 MXNWOWAZTYWADF-QFIPXVFZSA-N 488.968 5.835 0 40 JKAB FC(F)(F)c1nc(-c2cncc(C3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)no1 585266781 HKVDRVGETYWNTJ-UHFFFAOYSA-N 460.847 5.131 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2cccc(Br)c2)Cc2ccccc21 643588634 ITBWRRIPYZGEDD-UHFFFAOYSA-N 485.466 6.435 0 40 JKAB O=C1N2CCC[C@@H]2COc2ccccc2CCCCC12CCN(Cc1ccccc1F)CC2 643589440 SQWUYVOWIPQVJS-XMMPIXPASA-N 450.598 5.204 0 40 JKAB COc1cc(C)c(S(=O)(=O)N2CCCCCCCCN(C(C)=O)c3ccccc3C2)cc1C 643589691 ZIFVYWUBXDRAMA-UHFFFAOYSA-N 472.651 5.210 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC3CC3)Cc3ccccc31)N2CCC(C)C 2037942801 FCDCZGWJPJHKGS-RPBOFIJWSA-N 453.671 5.231 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccc(F)cc2)cc1 651514 PUFVDCJAVAZKSL-RPWUZVMVSA-N 460.896 5.292 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4O)cc3N2)cc1OC 866010 KEELQPJBAOACJP-DJJJIMSYSA-N 496.873 5.172 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F)N1CCSCC1 867042 MLXIHIJZXUEDAB-QWHCGFSZSA-N 465.328 5.039 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)nc2c(OC)cccc12 877910 WHMOGDDBGKBISE-UHFFFAOYSA-N 465.962 5.698 0 40 JKAB CCOc1ccc2c(c1)N(C(=O)[C@@H](Cc1ccccc1)N1C(=O)c3ccccc3C1=O)C(C)(C)C=C2C 1066240 CGOLBOIWHGDIKF-HHHXNRCGSA-N 494.591 5.521 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3cccc(C)c3)c(C(=O)Nc3cccc(C)c3C)sc2n1 1320807 AZWZYQUXMHTSMI-UHFFFAOYSA-N 474.586 5.138 0 40 JKAB Cc1ccc(Cl)cc1N1CCN([C@H](c2cccs2)c2nnnn2C2CCCCC2)CC1 1328336 CSELEZGQHNEVEI-JOCHJYFZSA-N 457.047 5.113 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccc(C)cc2)c1 1331660 CSZOUOKRWVGGAB-MUUNZHRXSA-N 484.621 5.699 0 40 JKAB CCOc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccccc2)cc1 1333178 ZPVOMBWFPAMGCE-VWLOTQADSA-N 470.504 5.041 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 2062659 KKBJXUYYXBLWHS-UHFFFAOYSA-N 450.538 7.206 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C1=O 2099898 IWQMHABDCRAPMG-ZDLGFXPLSA-N 476.348 5.171 0 40 JKAB CCOc1cc(-c2cc(I)c(OC)c(OC)c2)cc(=O)c2c(C)oc(C)c12 2100311 XVJWWXHDNAZVII-UHFFFAOYSA-N 480.298 5.097 0 40 JKAB biogenic Cc1cc(C)c2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3ccccc3F)sc2c1 2197250 MATIMIBCZRWKSK-QHCPKHFHSA-N 470.525 6.217 0 40 JKAB COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C(C)C)cc2)N2N=CNC2=N3)c1OC 2231963 HNXZWUXVSFFSLO-XCZPVHLTSA-N 480.568 5.631 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(Cl)cc2)c1 2449371 SFLNOKBXKKFXSQ-UHFFFAOYSA-N 468.941 5.466 0 40 JKAB O=C(CSc1nc(-c2cc(Cl)ccc2Cl)n[nH]1)NC(c1ccccc1)c1ccccc1 2657042 JVMXGVQVDKFMMY-UHFFFAOYSA-N 469.397 5.776 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccc(F)cc5)CC4)ncnc32)cc1 2714391 PWOODFDLXISQIS-UHFFFAOYSA-N 463.560 5.862 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4)c3N2)cc1OC 3012530 GHWHZIZCZBYJRH-APWZRJJASA-N 480.874 5.466 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 3170718 JWZQKZJFRMRSPV-QGZVFWFLSA-N 471.450 5.521 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2ccc(Cl)cc2)cc1 3280870 QJINVUYJBYNHLA-UHFFFAOYSA-N 460.990 5.578 0 40 JKAB CCOc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1 3290504 MMNHUFIGBQMNFR-AREMUKBSSA-N 492.641 5.073 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 3292325 HDMXVCLAHLQGBT-QFIPXVFZSA-N 475.397 5.056 0 40 JKAB O=C(CCCOC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccc(Br)cc1 3321835 XXHKORVSXPRLPG-UHFFFAOYSA-N 480.383 6.546 0 40 JKAB C[C@@H](Sc1cc(Cl)ccc1Cl)C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F 3368550 QGEVUIZMTKAPCR-LLVKDONJSA-N 465.324 5.590 0 40 JKAB Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)COc4ccc(C(C)(C)C)cc4)cc3n2)cc1 3772598 PZYZFWCAECEDRL-UHFFFAOYSA-N 487.629 5.227 0 40 JKAB Cc1cccc(C)c1NC(=O)C1=NC(=S)N[C@H](c2ccccc2)[C@H]1c1nc2ccccc2s1 5811874 SPWXIQKUXMNZHY-IFMALSPDSA-N 470.623 5.706 0 40 JKAB Clc1ccc([C@@H]2CC(c3cccs3)=NN2c2ccc(Br)cc2)c(Cl)c1 8431371 CADWHLLLYZUKRI-SFHVURJKSA-N 452.204 7.173 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 8613921 UMXZBKBOZKCFAK-UHFFFAOYSA-N 480.895 5.363 0 40 JKAB CC(=O)c1cccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1 8656587 WENWAVDCRYQOAT-DEOSSOPVSA-N 461.587 5.183 0 40 JKAB O=C(COC(=O)CCc1nc2ccccc2n1-c1ccccc1)Nc1ccc(N2CCCCC2)cc1 8685334 HPCZEEPYXUKZTK-UHFFFAOYSA-N 482.584 5.130 0 40 JKAB CC(C)OC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@@H]1c1ccc(Cl)cc1Cl 8748628 XOEUFJDMXPYFAE-INIZCTEOSA-N 462.354 5.215 0 40 JKAB O=C(CSCc1nc2ccccc2[nH]1)Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)cs1 8762905 YLSVHDBULYKOOC-UHFFFAOYSA-N 499.621 5.811 0 40 JKAB CCc1ccc(N[C@@H](CC(=O)c2ccc(C(C)(C)C)cc2)c2cccc(Br)c2)cc1 8783285 XEKJSRQLXVMWCH-VWLOTQADSA-N 464.447 7.735 0 40 JKAB CCCCOc1ccc(S(=O)(=O)N2CCS[C@@H]2c2cc(Br)ccc2OC)cc1 8834508 IHXJVYZNDKEBSJ-HXUWFJFHSA-N 486.453 5.073 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1 8894440 UBQLTBWXYDLODM-UHFFFAOYSA-N 479.993 5.080 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc1Br 8902915 HLQXAPPRBOBYHU-UHFFFAOYSA-N 465.347 6.642 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=O)COc3ccc(C4CCCCC4)cc3)sc2c1 8903741 YYNBTIZVPNCQBJ-UHFFFAOYSA-N 452.576 5.927 0 40 JKAB CC1(C)C[C@]2(CCO1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(OC(F)F)cc3)=NN12 9019468 VEUOKFOKRVMCAW-CVDCTZTESA-N 493.348 5.879 0 40 JKAB CCC1=NN(c2ccccc2)[C@]2(SC(C(=O)OC)=NN2c2ccccc2C)c2ccccc21 9075511 YWLVBPGCVSHTKE-AREMUKBSSA-N 456.571 5.480 0 40 JKAB O=C(c1ccccc1)[C@H]1C(c2ccc(OCc3ccccc3)cc2)=NO[C@]12C(=O)Nc1ccccc12 9129730 RZZARDLIXKQZLO-VIZCGCQYSA-N 474.516 5.347 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)[C@@H](c1ccccc1Cl)C[C@@H](c1ccccc1)N2 9281810 CMKLQKHSFGONCO-UEVQAURSSA-N 473.939 5.869 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2ccc(C)c(C)c2)cc1 9295374 UFZNPVSEKAMSKR-RPBOFIJWSA-N 485.613 5.180 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3cccc(Br)c3)n2-c2ccccc2)cc1 9309063 WQEADQOSWHGNMF-UHFFFAOYSA-N 478.459 7.287 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1nc2ccccc2n1C(F)F 9318132 OWSNUSLNTQPLRP-VIFPVBQESA-N 453.820 5.143 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccc(C(C)C)cc1)N(C(=O)c1ccccc1C)CC2 9391331 HQAQXERJCPVNHB-SANMLTNESA-N 459.586 5.954 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2Br)NC(=O)N1C1CC1 9413106 FWAZHMCBIICDBI-LJQANCHMSA-N 494.311 5.609 0 40 JKAB CC(=O)Nc1ccc(Nc2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)cc1 9453709 IELBTWMHOJGDFK-UHFFFAOYSA-N 461.569 6.306 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(Cc5ccccc5)CC4)ncnc32)cc1 9531241 DHVFHVWFPINWSZ-UHFFFAOYSA-N 489.623 5.808 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)[nH]c(=O)c2c1C 9535966 BUBFDONQLIAAIM-RHSMWYFYSA-N 485.610 5.031 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nccn1-c1ccc(C)cc1C 9606509 AASYBGGPAUDOHO-UHFFFAOYSA-N 467.620 5.132 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCS[C@@H]1c1ccccc1F 9711996 PWYPYVFNALAGBG-HSZRJFAPSA-N 479.606 5.267 0 40 JKAB C[C@@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(N2CCCCC2)cc1 9712611 YVDNLSWYFBRYLT-HXUWFJFHSA-N 458.610 5.101 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1nc(-c2ccc(F)cc2)cs1 9741150 RIJDKQXCRDQXQK-UHFFFAOYSA-N 457.581 5.335 0 40 JKAB O=C(/C(=C\c1cccc(Br)c1)n1ccccc1=O)N1CCC(Cc2ccccc2)CC1 9763174 CZKRGCFNBLWZQQ-LYBHJNIJSA-N 477.402 5.090 0 40 JKAB C[C@H](Sc1ccccc1C(=O)O[C@H](C)c1nnc(-c2ccccc2)o1)c1nnc(-c2ccccc2)o1 9958309 ZAHNAHKGKZZXOG-MSOLQXFVSA-N 498.564 6.558 0 40 JKAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nnc1-c1cccnc1 10021528 QBJPPEJMHDUGFX-NLMLHFBASA-N 450.652 5.969 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3)oc2cc1C 10120442 HBGQMVAZHGHXQX-UHFFFAOYSA-N 493.401 6.348 0 40 JKAB Cc1c(CCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 11865557 KEODIORLKDHMON-RUZDIDTESA-N 495.531 5.259 0 40 JKAB biogenic Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 12193966 QMYPAXCISJEOPZ-AZGAKELHSA-N 465.424 7.842 0 40 JKAB CCOC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccc(Cl)cc1 12311318 IXUMUCLOPJMZLS-BJKOFHAPSA-N 485.809 6.181 0 40 JKAB Cc1cc(C)nc(SCc2nc3cc(NC(=O)c4ccc(Cl)nc4Cl)ccc3n2C)n1 12321558 FACCAYRGNNVIPH-UHFFFAOYSA-N 473.389 5.227 0 40 JKAB Cc1cc(NC(=O)CSc2ncnc3sc(C)c(C)c23)ccc1NC(=O)c1ccccc1Cl 12490382 YBLKLLFAILKGHN-UHFFFAOYSA-N 497.045 6.253 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCCc1ccccc1)Nc1ccc(F)cc1 12628337 MBAHOGUQRLCUMB-HSZRJFAPSA-N 496.007 5.443 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCc3c(C)cc(C(C)(C)C)cc3C)sc2c1 12629821 MDKAKXBAFVJHTD-UHFFFAOYSA-N 474.695 8.064 0 40 JKAB O=C(Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)Nc1ccc(Cl)cc1 12823193 BQECQBRVWXOAQI-UHFFFAOYSA-N 469.777 5.629 0 40 JKAB CC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2csc(-c3ccc(Cl)cc3)n2)NC(=S)N1C1CC1 13023149 JRXQZAHKWPPMPP-LJQANCHMSA-N 486.022 5.066 0 40 JKAB CC1CCN(Cc2nc(Oc3ccc4c(C(C)C)cc(=O)oc4c3)c3c4c(sc3n2)CCC4)CC1 13041853 IKXSYCUDXAULCJ-UHFFFAOYSA-N 489.641 6.434 0 40 JKAB COc1cc(CCC(=O)O[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1OC 13100577 AAMOHYSSUOCFFF-HHHXNRCGSA-N 473.525 5.294 0 40 JKAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1c2ccccc2Sc2ccccc21 13120642 BEPXLAGOTLKUQB-UHFFFAOYSA-N 456.596 6.066 0 40 JKAB CCc1nc2ccccc2c(C(=O)O[C@@H](CNS(=O)(=O)c2ccc(C)cc2)c2ccccc2)c1C 13150211 JPDPUBGKHIDYFI-SANMLTNESA-N 488.609 5.291 0 40 JKAB O=C(Nc1ccc(Br)c2cccnc12)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 13282897 IMCGPLWPUCGCSJ-NAZSJPOASA-N 486.801 5.176 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)Nc1ccc2ccccc2c1 13303047 IZVXSLYMBREFMK-HSLKWFPPSA-N 464.332 9.005 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(OC)c2)cc1 13498048 OTTWNLOYAOHKAD-SANMLTNESA-N 478.614 5.141 0 40 JKAB Cc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498129 HJHSDOYQNBCEBW-RUZDIDTESA-N 450.579 5.571 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cc1cccs1 13498149 MZJYWKLMMXPNEU-HSZRJFAPSA-N 456.608 5.320 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O 13499236 BNYZJYFYPHBTCU-MHZLTWQESA-N 484.648 5.736 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13500084 GMUYPWNZLNAASI-MHZLTWQESA-N 498.675 5.856 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(CCc1ccccc1)C(=O)c1ccccn1 13502116 POKPXCXNWCKMQB-SANMLTNESA-N 459.565 5.096 0 40 JKAB CCCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584553 JLZIETVBXXUJGS-UHFFFAOYSA-N 495.464 5.409 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 13632809 IZIQLHCXZCOPHM-UHFFFAOYSA-N 498.648 5.753 0 40 JKAB CCc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13679601 IABOXONFFZLKBE-UHFFFAOYSA-N 469.434 5.045 0 40 JKAB Brc1ccc2c(c1)[C@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@H](c1cccs1)O2 13776273 NYNYFHDDZPGMIR-IERDGZPVSA-N 455.333 5.482 0 40 JKAB CCCC[C@H](C(=O)Nc1cccc(C)c1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13857897 FIPYJKGKYKOIDE-SMJVQMQXSA-N 478.592 5.385 0 40 JKAB COc1ccc([C@H](NC(=O)COC(=O)c2cnc3ccccc3c2C(F)(F)F)c2ccccc2)cc1 14254831 TWOUJWUOROYCQJ-RUZDIDTESA-N 494.469 5.325 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)cc4Cl)cc3O)nc2c1 14270194 IAPZGLFBJGGCKE-UHFFFAOYSA-N 465.962 5.851 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1Cl 14270469 HJHQTWBGLVLQRO-UHFFFAOYSA-N 452.004 6.360 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1C 14272108 TVIRMHKUTIQRJS-UXBLZVDNSA-N 464.319 5.621 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 14273362 FTUNQIKCIHUGKS-LICLKQGHSA-N 453.586 5.424 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 14276198 IWSJWYHRTYOAHA-UHFFFAOYSA-N 485.565 5.186 0 40 JKAB CCOc1cc(C(=O)NC(=S)Nc2cc(NC(=O)CC)ccc2Cl)cc(OCC)c1OCC 14276228 ONJKSJYOFJBAEW-UHFFFAOYSA-N 494.013 5.011 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccc1NC(=O)c1ccccc1Cl 14278795 ILDZIXCPPYFAIY-UHFFFAOYSA-N 481.335 6.767 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 14410867 GOMPDNGOHUUKKO-HSZRJFAPSA-N 456.489 5.732 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NC2CCCC2)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414753 BZRIFPYEHDCLQX-UHFFFAOYSA-N 483.461 5.168 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)ccc1C 15094235 CVTDKGJXSQTTEL-KRWDZBQOSA-N 495.626 5.247 0 40 JKAB Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 16347326 WLGZMQONEHEWPI-UHFFFAOYSA-N 465.347 6.362 0 40 JKAB O=C(NCCCCCCCCCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 16400974 ORCOXQQMRXRFGM-UHFFFAOYSA-N 477.476 7.054 0 40 JKAB O=C(O[C@H](C(=O)c1ccc(Cl)cc1)c1ccccc1)c1cccc(I)c1 16477193 MODHKATYPANTEL-FQEVSTJZSA-N 476.697 5.726 0 40 JKAB CCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1Cl 16688680 XQXHPKNCQSZVAD-UHFFFAOYSA-N 461.787 5.765 0 40 JKAB Fc1ccc(CSc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1 16757960 BDWAKRNNIZMCRH-UHFFFAOYSA-N 490.401 7.281 0 40 JKAB O=C(Cn1nc(COc2ccccc2)n(Cc2ccccc2)c1=S)Nc1ccc(OC(F)F)cc1 16769031 JGRUNEUKWPBJAA-UHFFFAOYSA-N 496.539 5.281 0 40 JKAB CC(C)Cn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2ccsc2c1=O 16845779 OCIPIELYAXQBIQ-UHFFFAOYSA-N 477.409 5.219 0 40 JKAB CCN(CC)CCC[C@@H](C)Nc1cc(C)nc(Nc2nc3cc(Cl)c(Cl)cc3[nH]2)n1 16975440 DMSSJMWSFBQXLA-CYBMUJFWSA-N 450.418 5.634 0 40 JKAB Cc1nnc(Sc2nc(Nc3ccc(C(C)C)cc3)nc(Nc3ccc(C(C)C)cc3)n2)s1 17179933 GOSGEIOAIRCOKB-UHFFFAOYSA-N 477.663 6.917 0 40 JKAB COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1OC 20035315 BCWJHGCRSACPBM-UHFFFAOYSA-N 490.581 5.229 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nn3c(Cn4c(-c5ccccn5)nc5ccccc54)nnc3s2)c1 20100138 BUBUJAKDFHETRV-UHFFFAOYSA-N 495.612 5.657 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 20481059 HHNAFADJEUQRHG-HHHXNRCGSA-N 476.642 5.388 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(CN2CCCc3ccccc32)cc1 20493688 PRIWHRCVHONXDU-UHFFFAOYSA-N 451.035 5.956 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1)S(=O)(=O)c1ccccc1 20495207 FNQICAQLMFTYDX-PMERELPUSA-N 498.648 5.659 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2Cl)CC1 20528910 YOGZKNPSKAMYJE-UHFFFAOYSA-N 480.461 5.419 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccccc1Br 21580075 HPMZNBNBHGUGDP-UHFFFAOYSA-N 481.375 5.128 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)[C@@H]3CCCN(c4ccc(C)cc4)C3)C(C)(C)C)n2)cc1 22256183 MCXHDOPHUOKVND-OAQYLSRUSA-N 462.594 5.097 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)C(Cl)(Cl)Cl)cc1 22705700 NDMOODPWIBQFEI-UHFFFAOYSA-N 469.579 6.074 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(Cn2cc(Cl)cn2)c1-c1ccc(OC)c(OC)c1 22740262 WRXKVVSUAUKLIV-UHFFFAOYSA-N 482.968 5.170 0 40 JKAB Clc1cnn(Cn2nc(-c3cccc(Br)c3)cc2-c2cccc(Br)c2)c1 22750938 RQPYSHHTTFOFOZ-UHFFFAOYSA-N 492.602 6.098 0 40 JKAB O=C(NCCCSc1ccccc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23804998 TUYIUNAUKRXMEF-UHFFFAOYSA-N 457.949 5.269 0 40 JKAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23936380 WECQZMMZDFVVJP-UHFFFAOYSA-N 497.905 5.052 0 40 JKAB Cc1sc2nc(SCC(=O)N3c4ccccc4CC[C@@H]3C)[nH]c(=O)c2c1-c1ccccc1 24747092 NFCMSZFTOGCXTQ-HNNXBMFYSA-N 461.612 5.420 0 40 JKAB O=C(C1CCN(Cc2nc(O)c3sc(-c4ccc(Cl)cc4)cc3n2)CC1)N1CCCCCC1 24984814 FHIAITMADWUGBS-UHFFFAOYSA-N 485.053 5.332 0 40 JKAB COc1ccc(C2=C(CN3CCOCC3)[C@H](Cc3ccccc3)c3ccccc3O2)cc1OC 25178271 QZSLAQNZDXEESH-XMMPIXPASA-N 457.570 5.166 0 40 JKAB O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N(Cc1ccccc1F)[C@@H]1CCS(=O)(=O)C1 28287163 PEUWRGYZDLNADZ-MRXNPFEDSA-N 482.360 5.222 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1C 30754152 OLZIWHUAWSYYTI-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB Cc1ccc(C)c(NC(=O)Cn2c([C@H](C)NC(=O)c3ccc(Cl)cc3Cl)nc3ccccc32)c1 32957752 CYHIKJUBBJKPML-KRWDZBQOSA-N 495.410 6.090 0 40 JKAB O=C(Nc1ccc(Cn2cnc(-c3nc(-c4cccc(F)c4)no3)c2)cc1)c1ccccc1Cl 32974708 GQJXIWCKWPRPRL-UHFFFAOYSA-N 473.895 5.693 0 40 JKAB CC(=O)O[C@H]1CC[C@@H]2C(=CC[C@@H]3[C@@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)C1(C)C 34049062 CQQNBMVDVWGBMD-JAEGZPRFSA-N 468.766 8.740 0 40 JKAB CCn1c(SCc2ccc(C)cc2)nnc1[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl 34720025 MUKFUIBYUVSVJM-NRFANRHFSA-N 491.488 6.723 0 40 JKAB C[C@H]1CC[C@@H]2[C@H](CC[C@H](C)N2C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)C1 35396498 MXFPPEOATZCSBR-RBPRZQKGSA-N 456.512 5.844 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccccc3OC)=NC2=O)ccc1OCc1ccc(Cl)cc1 35645790 XMUHWISNFZFWKU-BUVRLJJBSA-N 495.000 6.409 0 40 JKAB CC[C@H](C(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 36127198 MJZHDWNGEOHGCP-DNQXCXABSA-N 471.022 5.099 0 40 JKAB CCCCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3OC)=C(C)Nc3ncnn32)cc1 39427754 KROCSWUGGKLHJK-VWLOTQADSA-N 491.592 5.182 0 40 JKAB COc1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1OCc1cn2ccccc2n1 40152490 LRXCWABCFKABHN-UHFFFAOYSA-N 498.539 5.358 0 40 JKAB CCc1nn2c(ncc3c(=O)n(CCc4ccccc4OC)ccc32)c1-c1ccc(Cl)cc1 40397443 GPTKSBXTAWGJLD-UHFFFAOYSA-N 458.949 5.178 0 40 JKAB O=C(N[C@H](Cc1cc(Br)ccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320562 YJCGOPPJEFZTNP-JOCHJYFZSA-N 484.321 5.123 0 40 JKAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCC(C(=O)NCc5cccc(Cl)c5)CC4)nc23)c1 49421383 RJBJHYCAHFWBDV-UHFFFAOYSA-N 493.032 5.146 0 40 JKAB FC(F)Oc1ccc(/C=C2/CCC[C@H]3C2=NN(c2ccccc2)[C@@H]3c2ccc(OC(F)F)cc2)cc1 51330381 FIWOXFYZQXGXPG-KXENESABSA-N 496.504 7.690 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)cc1Cl 57523217 VPAYYDPFRFHXNQ-UHFFFAOYSA-N 467.978 5.950 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCC1(c2ccc(Cl)cc2)CCOCC1 60019270 ALNRWEVGWWJMKJ-UHFFFAOYSA-N 458.389 5.025 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)N1CCCC[C@H]1c1nc(-c2ccccc2)no1 62625763 CBWGEUFMHMWNRW-QFIPXVFZSA-N 480.590 5.212 0 40 JKAB C[C@H](CCC(=O)NCc1cccnc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 70712605 RVZKCJDKHIMLLG-HLXOTOIPSA-N 482.709 5.105 0 40 JKAB biogenic CCOc1cc(C(C)(C)C)ccc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1 85221436 OOVOROVEJRZNDO-ISILISOKSA-N 495.494 7.870 0 40 JKAB in-vitro Cc1ccc(NC(=O)c2ccc3c(c2)[C@H](c2ncn(C(C)C)n2)CN3C(=O)c2ccccc2)cc1 96156493 IKZVTEREBOJOQI-XMMPIXPASA-N 465.557 5.212 0 40 JKAB O=C(CSc1nc2ccccc2s1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 96306231 DCYFGJATAHCHEH-UHFFFAOYSA-N 466.440 6.381 0 40 JKAB O=C(NCc1ccccc1)c1ccc(NC(=O)C23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)cc1 100186059 UAFGQZAFSWDIJP-DLKVDTICSA-N 467.407 5.289 0 40 JKAB O=C(Nc1cc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)ccc1Cl)c1ccc(Cl)cc1Cl 100567710 JCXZANCCRZMGSI-OKILXGFUSA-N 451.737 5.579 0 40 JKAB CC1=C(CC(=O)Nc2nc3ccccc3[nH]2)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 101467754 WDVHAZDJFJYPIZ-OLKDMOSGSA-N 471.557 5.796 0 40 JKAB CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102735740 ILOGOOOAUQKWMJ-XPWALMASSA-N 477.358 5.063 0 40 JKAB COc1ccc([C@H]2C=C(Nc3ccc(C)c(Cl)c3)C(=O)N2c2ccc(C)c(Cl)c2)cc1 103764498 QQSMPJBDZGIURA-XMMPIXPASA-N 453.369 6.703 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1F 106702234 QVEBCSMRAVDDHW-OYKKKHCWSA-N 463.530 5.958 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 106724992 FTHSDZQSQDVUTC-UNOMPAQXSA-N 462.365 5.483 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C(C)C)cc2)cc1 108039027 HESHANPFFKNTQW-UHFFFAOYSA-N 482.602 5.335 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)S(C)(=O)=O)c1 113966214 NFRXDEOBQVWPQE-RUZDIDTESA-N 462.615 5.077 0 40 JKAB CCOC(=O)C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@@]21C 118932361 INFQREUNTJIMCH-DQSZAKRFSA-N 460.655 5.545 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2cccc(C)c2C)cc1 197839801 SDFDGGMVMHOTLW-UHFFFAOYSA-N 458.583 5.599 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1 216233990 FTQQCBJHQOEWBF-UHFFFAOYSA-N 477.630 5.280 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 222543470 UOCCMYQEULPZGI-DEOSSOPVSA-N 485.024 5.098 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1 222547602 XZUSWVLLPPEKOZ-LVXARBLLSA-N 452.639 5.473 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c(O)c(Cl)c3Br)N21 222673513 CFWKEYLMPKPARW-FDOKIQAASA-N 468.804 5.191 0 40 JKAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1)c1ccc2c(c1)CCCC2 223068479 OUHPNBOSTQEWNH-AREMUKBSSA-N 476.642 5.864 0 40 JKAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223267965 LKAXNUSVUAFOLU-AREMUKBSSA-N 479.020 5.405 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 223424933 DQJHJULHGGEZAS-AJTFRIOCSA-N 460.593 5.231 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1cccnc1 223453849 KDRZEDJQZJLTFE-PKTZIBPZSA-N 480.424 5.747 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223811708 OVEPZGJWAGKGMV-FQEVSTJZSA-N 457.014 5.284 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223819777 LMSOVCPGSDNNFS-FQEVSTJZSA-N 457.014 5.284 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1cccc2ccccc12 224302971 DHTWQIDOXWUYPN-UHFFFAOYSA-N 485.889 7.352 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224342688 OCRICGJNYCITEQ-SANMLTNESA-N 463.021 5.806 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1Cc1ccncc1 224391271 VJMTWPTVDZKPNY-LOSJGSFVSA-N 457.578 5.259 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1Cc1ccncc1 224391315 VJMTWPTVDZKPNY-DQEYMECFSA-N 457.578 5.259 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224426885 DQXFXLJYEKSRBL-FQEVSTJZSA-N 471.812 5.278 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224452471 GDFDRGRXSUDBNJ-DNQXCXABSA-N 473.529 5.444 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1-c1nccs1 224456588 UUDHPGFLFGRXGN-RTWAWAEBSA-N 466.035 5.776 0 40 JKAB COc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224480437 XTDHCYKELHAJKU-LJQANCHMSA-N 477.070 5.410 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 224604597 VWAFMCOMAIFSSV-RUZDIDTESA-N 452.664 5.137 0 40 JKAB CC[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C)c1ccc(OC)c(C)c1 224613314 XVSHMAFXIQIQNT-QHCPKHFHSA-N 466.603 5.302 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224620883 UXGVLKJUPAQGSW-RUZDIDTESA-N 452.639 5.251 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)c(OC)c1 224797787 UDTYZCTYZNJGOS-PKTZIBPZSA-N 491.642 5.140 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 224804979 SFYDOTVMCDQGAU-QFIPXVFZSA-N 483.867 6.159 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224815506 DGTDNXAGCQMNBX-LJAQVGFWSA-N 470.657 5.655 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCCC1 224820127 DPHGRPDLQQMOCK-FQEVSTJZSA-N 456.627 5.234 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)c1 224830727 AZDUNOBSDNSFDN-XZOQPEGZSA-N 491.642 5.140 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224895049 XQJAEOXFDLLFHL-MHZLTWQESA-N 493.047 5.446 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 224963503 PADDCHQXXMPDGB-HHHXNRCGSA-N 493.022 5.721 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 224969170 ZFOXCLGHYRMDHI-MRXNPFEDSA-N 485.839 5.586 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224977918 UKHCXHAIEKDQMJ-IRXDYDNUSA-N 451.007 5.044 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1 224983296 ACIONPKSIBWLPU-UHFFFAOYSA-N 486.449 6.985 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 224993767 KIWOSMLNGVHMJD-UHFFFAOYSA-N 488.849 6.587 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCc1cccc2ccccc12 225064551 QLCUHWXWKKUMAR-GDLZYMKVSA-N 470.657 6.337 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225121474 UCOQEYWAWZJEHO-HHHXNRCGSA-N 478.677 5.928 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c(C)[nH]1 225122437 FXUHILCBFTUSHO-VXKWHMMOSA-N 468.026 5.452 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 225186121 XSKYUJINRCIZJL-DEOSSOPVSA-N 491.072 5.969 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225345502 FKFSFIHCYOSYTH-KGLIPLIRSA-N 490.258 6.175 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225566143 JIFBDOMFNDOHEG-RUZDIDTESA-N 479.020 5.030 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)cc1 225575414 ZVPDRCZTTRQDPP-SVBPBHIXSA-N 487.673 5.698 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225613699 ROOHJSYJUIPPTF-AREMUKBSSA-N 479.020 5.228 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(Cl)c1 225614651 MJTKGJANYAFECC-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 225707817 AOHZMXHNUOJYEB-HXUWFJFHSA-N 487.482 5.695 0 40 JKAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1ccc(Cl)c(C(F)(F)F)c1 225728624 HALRILZZECAGEY-UHFFFAOYSA-N 459.649 5.075 0 40 JKAB CC(C)(Cc1ccccc1)NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 225860699 YKCPQPFUXLONGW-UHFFFAOYSA-N 498.648 5.833 0 40 JKAB Fc1ccc(CCCNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCCCCC3)n2)cc1 225969122 AAXZYIMPEQOICI-UHFFFAOYSA-N 479.625 5.708 0 40 JKAB CN(c1ccc(CC(=O)Nc2ccccc2Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 225981999 XNZXYYCDIMPWOF-UHFFFAOYSA-N 472.566 5.485 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1nc(Cl)cc(N2CCCCC2)n1 225986966 PESRFLNAZMRTTK-UHFFFAOYSA-N 478.493 5.962 0 40 JKAB Cc1cc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(CC(C)C)n2)cc1Br 257223165 DWFDGJZPRLMEJS-UHFFFAOYSA-N 477.786 6.061 0 40 JKAB CCCOc1cccc(-c2cc(-c3cc(C(=O)O)ccc3OCC(C)C)nn2CCc2ccccc2)c1 257232380 GKQOWTLFWMNQII-UHFFFAOYSA-N 498.623 6.982 0 40 JKAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)CCn2ncc3ccccc32)n1 257237269 HFUXOEBFHFPDIQ-JOCHJYFZSA-N 494.521 5.238 0 40 JKAB O=C(O)c1sc([C@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1CCc1ccc(F)cc1 257244926 INJFYRVENAYKRT-HXUWFJFHSA-N 488.968 5.162 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1 257296014 RAVSHSCFZKNBEQ-JOCHJYFZSA-N 468.532 5.414 0 40 JKAB O=C(c1ccc(Cc2ccccc2F)nc1)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257298042 RJWKGVSAISPOCP-RUZDIDTESA-N 459.496 5.507 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1c2ccccc2S[C@@H]2C=CC=C[C@@H]21 408531961 HQGLNAWIXJSBFD-LADGPHEKSA-N 495.629 5.480 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1NC(=O)c1ccc(Cl)cc1 408555207 FIPBUNGVJHVZRC-UHFFFAOYSA-N 487.021 6.224 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)c1ccc(Cl)cc1 408638229 PWTHNNHTYYSHPZ-OAQYLSRUSA-N 499.950 6.065 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(Cl)cccc3Cl)c(C)c2)cc1 408675076 QSAKAWYFHGNGBX-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2ccc(Br)cc2)cc1C 408696557 AQMHCALEXSYXLY-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1cccc(Cl)c1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1 408697707 LGGATAHIRUITHS-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(Cl)cc3)n2)c1 408699909 WZPDCQWFKYMERY-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB CCOc1cc(C(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc(OCC)c1OCC 408714220 LQGWYVUXWYNMDC-UHFFFAOYSA-N 481.593 5.502 0 40 JKAB COc1cc(-c2nc(O)c3c(C)c(C)sc3n2)cc(Cl)c1OCc1ccc(Cl)cc1 408819278 PSKWEFZAGKYHPW-UHFFFAOYSA-N 461.370 6.575 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C\c3ccncc3)N=C2c2sc3ccccc3c2Cl)cc1 408842516 OLVIPSFKIDAIPS-HMMYKYKNSA-N 459.958 6.183 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)c1 408920613 KEXWNWCJEHHDMN-UHFFFAOYSA-N 454.617 5.000 0 40 JKAB Cc1cc(Br)c(NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1C 408977370 DBANBVIXKDHUNV-NRFANRHFSA-N 451.364 5.566 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccc2ccccc2c1 409006801 LWKVLIHMMZOJIR-USHMODERSA-N 495.600 6.706 0 40 JKAB Fc1ccc(COc2c(Br)cc(Br)cc2CNc2ccccc2)cc1 409109310 BLEPSJKFKIJGNW-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2)cc1 409179131 KKFPBMAXQQCXOG-MUUNZHRXSA-N 463.558 7.053 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1C(=O)c1ccccc1 409181858 GBZYTJBTPLFPHY-MHZLTWQESA-N 454.909 6.352 0 40 JKAB CC(C)c1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 409195783 QKDROJPSEUNJFN-UHFFFAOYSA-N 454.595 7.202 0 40 JKAB CCOc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 409206761 XHZKFHYFUSXNQB-UHFFFAOYSA-N 456.567 6.477 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccccc3Br)n2C)cc1 409207382 VVWXJWADNDAMHM-LCUIJRPUSA-N 463.400 6.233 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1OC 409218680 JRTHDZHJOLSYNP-NDENLUEZSA-N 490.375 5.166 0 40 JKAB Cc1ccc(NC(=O)COc2c(Cl)cc(CNc3ccccc3C)cc2Cl)cc1Cl 409258281 SRKTVFIFGVFJKV-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)Nc1cc(Cl)ccc1Cl 409260741 VPBKIJIBKGEHNT-UHFFFAOYSA-N 499.803 5.143 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409262564 FVTYSEBYZXIXJK-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cc(C)cc(C)c4)C3=O)o2)cc1 409350886 UUSULPORRQBHDO-YDZHTSKRSA-N 474.538 5.441 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(OC)c1 409364978 YFZXFRCKQIDRMF-UHFFFAOYSA-N 497.473 5.778 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 409390275 KMFSKXBRCDNISN-UHFFFAOYSA-N 478.614 5.277 0 40 JKAB COCC(=O)N1CCCCCCCCN(C(=O)c2c(C)oc3ccc(OC)cc23)Cc2ccccc21 643554422 SMAVSGZCGHIILW-UHFFFAOYSA-N 492.616 5.726 0 40 JKAB CN1CCCCCN(C(=O)c2cccc(F)c2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643560885 GCXVRWBHBIOEAE-RUZDIDTESA-N 474.576 5.214 0 40 JKAB CCCN1CCCCN(C(=O)[C@@H](CC)c2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643561947 FREGGWVKRITZLL-YIOBJHAYSA-N 476.661 6.045 0 40 JKAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)CCC1CCCCC1 643584056 KEOFKGQOHGIWAV-RUZDIDTESA-N 456.671 5.925 0 40 JKAB Fc1cc(C(F)(F)F)cc(F)c1Oc1cccc(Br)c1I 1504250370 IKHLYZCPLPLFAM-UHFFFAOYSA-N 478.980 6.143 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 628159 MHYMRNQQUQKSBC-UHFFFAOYSA-N 456.995 5.429 0 40 JKAB CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(Oc3ccccc3)c2)N2C(=O)CCSC2=N1 702604 LIKOWMCSUVHYKZ-QHCPKHFHSA-N 450.560 5.328 0 40 JKAB COc1ccc(CN2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2cccc(O)c2)cc1 703979 SAHIAOYHJBBRPK-QFIPXVFZSA-N 492.325 5.015 0 40 JKAB CN(CCc1ccccn1)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 866846 QOQNHGXNLTWABN-HKUYNNGSSA-N 498.336 5.560 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccccc2)cc1 869032 YLSGJXQGJGEKFA-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 879056 YGDCECYSAPPDJM-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)NCc2ccccc2)cc1 884168 UNRCNZHTWGZWDT-UHFFFAOYSA-N 471.626 5.230 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)cc12 944121 KCLLZFJBVDISOK-UHFFFAOYSA-N 461.539 5.596 0 40 JKAB CCOC(=O)c1c(CSc2ccc(Cl)cc2)n(C)c2cc(O)c(Br)cc12 995583 GOLAZGRWQQSTOS-UHFFFAOYSA-N 454.773 5.769 0 40 JKAB CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 1275300 AZAIZDYNPRDHTE-UHFFFAOYSA-N 493.448 5.067 0 40 JKAB CC[C@]1(C)Cc2nc3nc(SCc4ccc(OC)cc4)n(-c4ccc(C)cc4)c(=O)c3cc2CO1 1296071 ZNWQZJNRNWTCOI-MUUNZHRXSA-N 487.625 5.631 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@@H](C)CC5)cc1 1339602 JIXPWRUGRXMQIF-ZDUSSCGKSA-N 491.642 5.275 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3ncnc4c3cnn4-c3ccc(C)c(C)c3)sc2c1 1346458 GXKTZRPAAMVURK-UHFFFAOYSA-N 490.614 5.172 0 40 JKAB COc1ccc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1 1365069 XOSAFDOGDDHXCJ-HSZRJFAPSA-N 475.570 5.066 0 40 JKAB Cc1nc(NC(=O)c2ccc(Br)cc2)sc1C(=O)Nc1cccc(Cl)c1 1378988 YAYCOAKURJYPMR-UHFFFAOYSA-N 450.745 5.372 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(Cl)cc4C)c3)nc2c1 1866222 OTBBSLIXXGXPTN-OAHLLOKOSA-N 483.395 7.641 0 40 JKAB C[C@H](CCc1ccccc1)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2CCc2ccccc2)C1=O 2091812 FITVVARDQARDLR-YDTRGFDASA-N 491.635 5.459 0 40 JKAB biogenic CSc1nnc2c(n1)O[C@@H](c1cccc3ccccc13)N(C(=O)c1ccccc1)c1ccccc1-2 2113892 MKVXPNWBPNRKIJ-MHZLTWQESA-N 476.561 6.152 0 40 JKAB CCCOC(=O)c1ccc(N2COc3c(cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C)C2)cc1 2118210 YPFBYAZJYRJALW-UHFFFAOYSA-N 483.564 5.924 0 40 JKAB biogenic CCOc1ccc(/C=C2/SC(=O)N(CNc3ccccc3C(F)(F)F)C2=O)cc1OCC 2119761 YLECGCOISAPPKB-XDHOZWIPSA-N 466.481 5.609 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(O[C@H](C)C(=O)c5ccccc5)ccc34)c(=O)oc12 2128796 NCJCDHMOVCVFHO-MRXNPFEDSA-N 468.461 5.225 0 40 JKAB biogenic Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3sc(C)c(C)c3c2=O)cc1C 2143304 MGKGRGGHXIDHKS-UHFFFAOYSA-N 484.046 6.065 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2cccc(C)c2)S1 2203042 GYBKROFDZLJQTF-QHCPKHFHSA-N 453.589 5.110 0 40 JKAB Cc1ccc(Nc2nnc(-c3ccc(OCC(=O)N4CCCCC4)cc3)c3ccccc23)cc1 2211982 USROKISWOZCZIA-UHFFFAOYSA-N 452.558 5.740 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)(C)C)n2Cc2ccco2)c1 2236141 DMZZFFKGEGTJJY-UHFFFAOYSA-N 476.602 5.623 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2cccc(Cl)c2)cc1 2241063 AUZORUAYIVDRAV-UHFFFAOYSA-N 470.932 5.905 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccc(C)cc1 2246301 SBWZDJIJXAIFGG-RPBOFIJWSA-N 487.028 6.830 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@H]3c2ccccc2F)cc1 2256191 MWHRAHCAOXCFFC-RPWUZVMVSA-N 460.896 5.292 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1OC 2257882 UPFFEFTWYMTOKW-XZOQPEGZSA-N 478.961 5.223 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1 2405754 OMKUBRIDJHCVIO-SFHVURJKSA-N 483.343 5.079 0 40 JKAB COc1ccc2cc(CSc3nnc(-c4ccccc4)n3-c3ccc(C)c(C)c3)c(Cl)nc2c1 2656158 CULZQCAHGLYXMI-UHFFFAOYSA-N 487.028 7.054 0 40 JKAB C[C@@H](c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1-c1ccc(Cl)cc1)N(C)C 2657679 QYDSMCLNNRBECB-ZDUSSCGKSA-N 483.947 5.293 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)c3ccccc3n2)cc1 2738990 WASQYIOEJQMJKQ-UHFFFAOYSA-N 490.415 7.893 0 40 JKAB COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1ccc(C)cc1C 2889773 VGNJFXANIQKAEO-UHFFFAOYSA-N 474.376 5.599 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)Nc1ccc2c(c1)OCO2 3225044 GGRUSWWMMIUEQK-UHFFFAOYSA-N 472.469 5.269 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCC3 3241057 AUBRCMTYGONSPE-UHFFFAOYSA-N 491.638 5.374 0 40 JKAB O=c1cc(-c2ccccc2)c2ccc(OCc3ccc(F)cc3)c(OCc3ccc(F)cc3)c2o1 3248115 KNONQBGMTUYNRL-UHFFFAOYSA-N 470.471 6.896 0 40 JKAB C[C@@H](OC(=O)c1cc(O)c2ccccc2c1O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3260884 CKZKYVMVCDMUNZ-SECBINFHSA-N 454.693 5.395 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2ccc(Br)o2)c1 3294133 UDHDGBYUGSYRNR-UHFFFAOYSA-N 453.214 5.566 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(Cc2cccs2)n1CCc1ccccc1 3314137 LLCVCBMRRURPFD-IBGZPJMESA-N 474.655 5.243 0 40 JKAB O=C(COC(=O)c1ccccc1Br)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3317761 LNKONRWSPPILQC-UHFFFAOYSA-N 486.174 5.675 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)NCC(F)(F)F)nnc2-c2ccc(Br)cc2)c1 3329222 JGLKBZSFDRAMGR-UHFFFAOYSA-N 499.356 5.084 0 40 JKAB Cc1ccc(-n2c(Sc3ncnc4sc5c(c34)CC[C@@H](C)C5)nnc2-c2ccccc2)cc1C 3341406 IWETWRNQOOHFPT-MRXNPFEDSA-N 483.666 6.832 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)Sc1nc(-c3ccccc3)cs1)oc1ccccc12 3378607 FFTKOUSFPLGSIS-OAHLLOKOSA-N 460.580 6.837 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)N(C)Cc1ccc(Cl)cc1Cl 3424803 XUQQUGCARTZHSK-HNNXBMFYSA-N 491.440 6.358 0 40 JKAB COc1ccc([C@@H](O)P(=O)(O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 3864897 ZOBOYBARNZZRMT-SLVPVNQCSA-N 494.653 7.834 0 40 JKAB Clc1ccc(COc2ccc(Cl)cc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 4112711 JDROPMHZOUKUQZ-UHFFFAOYSA-N 471.387 8.297 0 40 JKAB CCC[C@H](C)c1ccc(OP(=O)(C[C@@H](C)CC(C)(C)C)Oc2ccc([C@@H](C)CCC)cc2)cc1 4777490 NZQNNXDFDGDRJS-SDHOMARFSA-N 486.677 10.217 0 40 JKAB COc1ccc([C@]23OCN(c4ccccc4)[C@@]2(c2ccc(OC)cc2)c2ccccc2N3C)cc1 5615486 CJNIAYFICOOZRS-KYJUHHDHSA-N 464.565 5.745 0 40 JKAB CCc1ccccc1NC(=S)N(CCc1cccc(C)c1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6135476 ZUHQNMITZXILSU-UHFFFAOYSA-N 499.636 5.569 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)cc1Cl 6280553 KUNOEIRNXXJGFB-UHFFFAOYSA-N 498.439 6.225 0 40 JKAB CSc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)cc1 8408114 SHLPODLONBJAGE-UHFFFAOYSA-N 494.663 9.467 0 40 JKAB COC(=O)c1ccc(-c2c(Cl)nc(N[C@@H](C)c3ccccc3)c(=O)n2-c2ccccc2)cc1 8453525 WQCPVYAVQYESEK-KRWDZBQOSA-N 459.933 5.513 0 40 JKAB CCc1cccc(C(C)C)c1NC(=O)C(=O)[C@@H](c1ccccc1)S(=O)(=O)Cc1ccccc1 8665057 WPXRMPGLQFDXTC-AREMUKBSSA-N 463.599 5.236 0 40 JKAB Cc1ccc(OCc2nc(CC(=O)N(C)[C@@H](C)c3ccc(-n4cnc5ccccc54)cc3)cs2)cc1 8720830 ULYDKCNIYMJAGN-NRFANRHFSA-N 496.636 6.132 0 40 JKAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N[C@H](C)Cc4c[nH]c5ccccc45)c(C)c32)c1C 8765482 LEGFFHZHBXHEPG-OAHLLOKOSA-N 456.542 5.544 0 40 JKAB biogenic C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 8766956 IBLBZYWRCSRXRK-OAHLLOKOSA-N 476.023 5.279 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc1 8831032 SCYLGIXSEBMYTN-UHFFFAOYSA-N 473.598 6.417 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c1 8831480 CGINPBNAQYRTNW-UHFFFAOYSA-N 460.770 5.131 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)C(c1ccccc1)c1ccccc1 8832108 HIJQMVIGEPJMAY-UHFFFAOYSA-N 454.529 7.419 0 40 JKAB CN(C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)C1CCCCC1 8862174 JXRKDGZAEVIXOU-UHFFFAOYSA-N 464.616 5.897 0 40 JKAB O=C(Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1)c1ccc(Br)cc1 9062181 LIJMOGBJHJDPDT-UHFFFAOYSA-N 479.359 5.472 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)c1 9209664 LOGQOUNJFARNPP-NRFANRHFSA-N 461.315 5.317 0 40 JKAB COc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1ccc(Cl)cc1 9250154 AKQQKQWAEYDWIV-UHFFFAOYSA-N 455.967 5.344 0 40 JKAB COc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2ccccc2Cl)cc1 9250171 IUBKNRBLQJRBJE-UHFFFAOYSA-N 455.967 5.344 0 40 JKAB COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)CC(c2ccccc2)c2ccccc2)c1 9344041 VGBFRBZSJJBRAC-UHFFFAOYSA-N 490.559 6.854 0 40 JKAB COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2ccc(Cl)cc2)c1OC 9444042 WDUUUVXNNKOXIA-LJQANCHMSA-N 473.019 5.889 0 40 JKAB CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)c(C(=O)OCC)c1C 9444094 KLCWFIZGABZOOI-LBPRGKRZSA-N 455.985 5.183 0 40 JKAB CC(C)(C)OC(=O)N1CCC(C(=O)Oc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)CC1 9451150 PWRLWIWNNIJIEX-UHFFFAOYSA-N 483.948 5.666 0 40 JKAB Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCc3ccccc3Cl)n2n1 9472087 WGYDLLQQOUEOJB-UHFFFAOYSA-N 485.016 6.124 0 40 JKAB CCOc1ccc(Nc2nc(NCCC3=CCCCC3)nc3c2cnn3-c2ccccc2)cc1 9573575 GKJTULJNXJUAHH-UHFFFAOYSA-N 454.578 6.260 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)N1CCc2ccccc2C1 9783597 GAYJKZXLWSOQPY-UHFFFAOYSA-N 480.564 5.373 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3ccccc3C)cc2)n2ncnc2N1 9906836 PXDIWEUQYGXYCK-VWLOTQADSA-N 451.530 5.093 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 10112325 OGHYTWZWTVDBAE-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 10314948 AAALMSRERTYHFX-UHFFFAOYSA-N 488.634 6.340 0 40 JKAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 11115554 DXNWZAJHPHYBPO-VQTJNVASSA-N 481.927 5.875 0 40 JKAB CN1c2ccccc2[C@@](C)(c2ccc3c(c2)-c2c(ssc2=S)C(C)(C)N3C)CC1(C)C 12320988 SPVNEBFOIKFUNY-AREMUKBSSA-N 466.741 7.815 0 40 JKAB Cc1oc(-c2ccc(Cl)cc2)nc1COC(=O)c1nnn(-c2ccc(Br)cc2)c1C 12415644 QHFYKFSKKVNMHZ-UHFFFAOYSA-N 487.741 5.312 0 40 JKAB CCOc1cccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c1 12475810 MSGSLZRTLNTIJO-GDLZYMKVSA-N 499.611 5.926 0 40 JKAB CCc1ccc(-c2csc(NC(=O)c3ccccc3SCC(=O)NCC3CCCCC3)n2)cc1 12549233 NBUGVIKRLUBOEC-UHFFFAOYSA-N 493.698 6.413 0 40 JKAB O=C(c1cc2c(nc3sccn32)s1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 12568200 DARFJKMRMYGTRD-UHFFFAOYSA-N 494.592 5.436 0 40 JKAB FC(F)(F)c1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc4c(c3)OCCO4)=NN21 12575877 HLWCZXNEAIPAKG-GBXCKJPGSA-N 452.432 5.719 0 40 JKAB CCc1ccc(C(=O)Nc2cc(OC)c(OC)cc2Cc2nccc3cc(OC)c(OC)cc23)cc1 12661992 WFRBSQHHMFVGHZ-UHFFFAOYSA-N 486.568 5.675 0 40 JKAB biogenic CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 12704991 XHSJTRRMOHNECT-UHFFFAOYSA-N 469.029 5.564 0 40 JKAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1ccc(C)cc1 12712747 SRFIHAWJYNYEET-GDLZYMKVSA-N 497.643 5.239 0 40 JKAB COC(=O)[C@]12CC[C@@H](C(C)=O)[C@@H]1[C@H]1CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 12863446 NPQIEWBHYLCYHS-ZJGFXEOGSA-N 470.694 6.399 0 40 JKAB biogenic CCCCCCOc1ccc(-c2nnc(-c3cc(OC)c(OC)cc3NC(=O)[C@@H]3C[C@H]3C)o2)cc1 12870094 UMMAEDSXGUTUBC-YLJYHZDGSA-N 479.577 5.974 0 40 JKAB CN(C(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1)C1CCCCC1 12877055 BXKPSWRMMRVRGI-UHFFFAOYSA-N 497.686 5.269 0 40 JKAB COc1ccc(N2C(=O)N3C[C@@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 12879221 AELPBKDBRMRSAF-KMRXNPHXSA-N 467.525 5.015 0 40 JKAB biogenic COc1ccc(N(CCC(=O)Nc2cc(F)ccc2C)S(=O)(=O)c2cccc(Cl)c2)cc1 13017787 SAAOMGKXXUIYAE-UHFFFAOYSA-N 476.957 5.020 0 40 JKAB Cc1ccc(C)c(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)NC[C@H]2CCCO2)c1 13138035 LTANRJLHWJQFGW-HXUWFJFHSA-N 456.011 5.197 0 40 JKAB COc1ccc(C)cc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13498186 VMMFFTSNMDLOOV-SANMLTNESA-N 480.605 5.580 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccccc1Cl 13498357 KDSHZFRTMKSNOR-XMMPIXPASA-N 453.007 5.777 0 40 JKAB CC(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 13514289 FCHPHEUBGZCJLH-REWPJTCUSA-N 453.405 6.876 0 40 JKAB Cc1ccccc1C(=O)N1CCc2cc(-c3csc(NC(=O)CN4CCCCCC4)n3)ccc21 13564981 SQCYCPYPSPWRTD-UHFFFAOYSA-N 474.630 5.136 0 40 JKAB COc1cc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2cccc(C)c2)cc(OC)c1OC 13646544 RUHLFEWCDUYNEJ-UHFFFAOYSA-N 472.541 5.018 0 40 JKAB OCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 13785649 PIGCVYVKHMANTH-UPVQGACJSA-N 465.347 5.063 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)N[C@@H](C)CCc1ccccc1 13955476 STWUHWYPCCTZSM-AFJIDDCJSA-N 465.597 5.549 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1OC 14115599 PGBRDSFZNCAQFC-UHFFFAOYSA-N 494.436 5.643 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)c1 14269191 AOGBBSDNVZQJKB-UHFFFAOYSA-N 459.527 5.211 0 40 JKAB Cc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1Cl 14273798 HAUSXBSMIBSMOA-UHFFFAOYSA-N 478.017 6.385 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1C 14278671 AFMICVGUXYREHL-UHFFFAOYSA-N 477.978 5.543 0 40 JKAB CCCc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(C)cc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 16006896 AINFAIUKXTUSAE-XNVUGOGWSA-N 490.603 5.510 0 40 JKAB O=C(Cc1cccc2ccccc12)N[C@H](OC[C@@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl 16041859 QEHNLADBQYXELH-IEIRFRATSA-N 483.867 5.476 0 40 JKAB biogenic CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccc(C)c(C)c4)c3)nc2c1 16610972 QZDVZNPFFHKAFX-KRWDZBQOSA-N 487.625 6.517 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N(Cc4ccccc4)C(C)C)ncnc32)cc1Cl 16768308 GATFXYLBCIIZKA-UHFFFAOYSA-N 467.016 7.464 0 40 JKAB COc1ccc(OC)c(-n2c(SC/C=C/c3ccccc3)nnc2-c2c[nH]c3ccccc23)c1 16945011 YJKZRCQVQXDWGV-DHZHZOJOSA-N 468.582 6.238 0 40 JKAB O=C(COc1cccc2ccc(N3CCC(Cc4ccccc4)CC3)nc12)Nc1ccc(Cl)cc1 17178734 LRIHNUSTLGQCPZ-UHFFFAOYSA-N 486.015 6.365 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc(Cl)c(F)c1 18084725 JHWYEMZUASUQBO-QHAWAJNXSA-N 457.288 5.184 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(Cl)cc3)cc2)cc1Cl 20021055 AGUFPKVQFJYGMC-MRXNPFEDSA-N 493.412 5.359 0 40 JKAB Nc1cc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1N1CCOCC1 20154171 WMFBXPMQXBRYJJ-XBXARRHUSA-N 458.345 5.324 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 20239913 CXNYOAGOBAANRH-UHFFFAOYSA-N 483.656 5.112 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(OCc5ccccc5)cc4)cc3n2)cc1 20610243 KMVQRSGCVOZDKH-UHFFFAOYSA-N 464.525 5.651 0 40 JKAB COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)c1 20894932 PLFVBZBPZYCWTI-UHFFFAOYSA-N 463.584 5.596 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 21005701 BWUJEXGXAAXIHS-XMMPIXPASA-N 459.933 5.688 0 40 JKAB COc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1cccnc1 22076904 GKUFSLABSAHDTA-UHFFFAOYSA-N 457.412 5.490 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(Br)cc2I)cc1 22746060 QGSFAWVHQOKEOO-GFCCVEGCSA-N 488.163 5.585 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 22818372 OWISEJNHHIGIRW-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CSc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(C)CC2)cc1 22917874 UEMSMUFEXGLCGM-XMMPIXPASA-N 465.688 5.676 0 40 JKAB CCc1ccccc1[C@H](CC(=O)OC)N[C@@H]1C2=C(CCCC2)C(=O)N1[C@@H](C)CCc1ccccc1 23467589 AAQWUXAIKSJXNF-SSKOMTKWSA-N 474.645 5.503 0 40 JKAB CC(C)c1nnc(SCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)n1Cc1ccco1 24836446 PWOUPPSLPLNAED-UHFFFAOYSA-N 475.549 5.173 0 40 JKAB O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 25702572 KNYMYNIGDHAENA-UHFFFAOYSA-N 492.000 5.303 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 27664197 PQWPNNUOHPXQIE-HXUWFJFHSA-N 478.397 5.012 0 40 JKAB O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccccc1 28156641 JKGLFSNRJCEUTA-PKTZIBPZSA-N 472.545 5.004 0 40 JKAB CCCN(c1ccc2sc(C(=O)N[C@@H](C)c3ccccc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209243 MBMIKWGQDDMXQX-FQEVSTJZSA-N 492.666 6.306 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1)c1ccc(C)cc1 30847767 JFNPTEZRSVKXFD-DEOSSOPVSA-N 487.021 5.120 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 30870599 SFWADAQINVVVBW-HSZRJFAPSA-N 464.993 6.686 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc(C)c1Cl 32114627 AFJMJIKSYXPSIO-UHFFFAOYSA-N 491.374 7.589 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1 32127034 KUKNXIAHVZMJMQ-UHFFFAOYSA-N 479.605 7.072 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n(-c3ccccc3)c(=O)c2c1C 32692206 XSOIRCAPYPNPQR-UHFFFAOYSA-N 490.437 6.102 0 40 JKAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc3oc(-c4cc(F)ccc4Br)nc3c2)cc1 32915881 OSCMTBXKRCQHCJ-UHFFFAOYSA-N 489.322 5.400 0 40 JKAB O=C1CCCN1c1ccccc1N(Cc1ccc(-n2cccn2)cc1)Cc1ccc(-n2cccn2)cc1 32934880 XMWPLACHFJOYER-UHFFFAOYSA-N 488.595 5.392 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCC(C)CC3)cnc3ccc(Cl)cc23)c(C)c1 33249361 PCDCAHCHKYXMAS-UHFFFAOYSA-N 456.995 5.210 0 40 JKAB CNC(=O)c1sc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)nc1C 33733422 TZQAVPRBGXWYKD-OACXUXEDSA-N 478.568 5.890 0 40 JKAB Cc1ccc(NC(=O)c2cccc(OC(F)F)c2)cc1S(=O)(=O)Nc1ccccc1Cl 34772188 RQOTWMPLMGULHX-UHFFFAOYSA-N 466.893 5.303 0 40 JKAB O=C(c1ccc(S(=O)(=O)O)cc1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 34914576 BVNCVADDZKIAMF-LTXCWQKFSA-N 472.566 5.370 0 40 JKAB CC(=O)Nc1ccc(Br)cc1-c1nc2ccccc2nc1O[C@H](C)c1ccccc1 35146720 ZHIRMWULTJDYJE-OAHLLOKOSA-N 462.347 6.158 0 40 JKAB Cc1cc(Br)c(NC(=O)CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(Br)c1 40161488 FYZDLOIYYLKIRR-JHMRYYBSSA-N 484.276 5.653 0 40 JKAB CCOC(=O)c1ccc2c(c1)nc(-c1ccccc1NS(=O)(=O)c1ccc(OCC)cc1)n2CC 48311233 CNEKVWKSQQHEAE-UHFFFAOYSA-N 493.585 5.099 0 40 JKAB CCOc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)cn2)cc1 49421957 YIJSNUOAHJJEML-UHFFFAOYSA-N 474.948 5.488 0 40 JKAB CCOc1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)cc1 57486263 CDJQMLSQMCKRRE-UHFFFAOYSA-N 471.582 5.176 0 40 JKAB COc1ccccc1NC(=O)C1CCN(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CC1 58883430 QWBFHZBSEYUPFF-UHFFFAOYSA-N 470.529 5.386 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)o2)cc1 59418221 FCNIJCHOSRBPFM-DEDYPNTBSA-N 453.903 6.018 0 40 JKAB CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OC)ccc2n1Cc1ccc(Cl)cc1 91301943 JPXNJCVPJOZELR-UHFFFAOYSA-N 488.093 7.374 0 40 JKAB CCc1ccc(N(C(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c2nc3ccccc3s2)cc1 101096575 JHZHKGXGRVAICV-BGYRXZFFSA-N 461.587 5.089 0 40 JKAB Clc1ccccc1COc1ccc2ccccc2c1CNc1ccc(Br)cc1 107040577 WTGVQOCQBVMAQQ-UHFFFAOYSA-N 452.779 7.447 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1F 214330879 OXYHDTSKMYFQAB-YDZHTSKRSA-N 467.493 5.789 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 216375943 HSLQCQXYHYXPOM-SFHVURJKSA-N 456.995 5.106 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 222565947 RFIUZKKRMBHXPJ-XXBNENTESA-N 461.071 5.338 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 222685370 DGZKPZVLMUTLCB-MRXNPFEDSA-N 453.435 5.007 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 222786243 TUXQNSOHMUQEKR-MRXNPFEDSA-N 467.462 5.559 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 222834342 GIVNJCWFUMUYEL-DEOSSOPVSA-N 485.411 5.067 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223066046 BODGAFXQMSODCF-MOPGFXCFSA-N 459.030 5.348 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223175114 WOMICPKRMVIGSC-QFIPXVFZSA-N 461.071 5.934 0 40 JKAB COc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1C(C)C 223248223 HKTDAYGHUHWDQQ-LJQANCHMSA-N 466.603 5.419 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccco1 223363562 BDYUQPSFGIAQFJ-YADHBBJMSA-N 470.381 6.414 0 40 JKAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223557935 CEXQEAQJMMNKAV-SFHVURJKSA-N 481.489 5.603 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c2ccccc2O1 223588855 MWMQPDGUSHDCED-JOCHJYFZSA-N 472.651 5.048 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)cc1C 223706159 PCRXJONQEFFOMY-YIXXDRMTSA-N 490.619 5.376 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c5c(cccc35)CC4)ccc2C)c(C)c1 223973316 PKRCJDXXIPCDLN-UHFFFAOYSA-N 470.594 5.917 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1ccc(Sc2ccccc2)nc1 223989418 IZQLCPNPABCONN-UHFFFAOYSA-N 454.064 6.685 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224088488 HWTVDBDQYYGHQG-KRWDZBQOSA-N 477.468 5.182 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1cccc2ccccc12 224303479 XAEZYBJSEQGLHP-UHFFFAOYSA-N 475.544 7.472 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 224349622 RATKZIDGSGBCLZ-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccc(C(C)(C)C)cc1 224523015 OSFYUSRBRZTSDC-UHFFFAOYSA-N 495.619 8.006 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(Cl)ccc2C)o1 224584498 NPXVGBBPNSDQHI-LOSJGSFVSA-N 476.001 6.489 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224606363 YNMXKJRFBROEJD-XMMPIXPASA-N 491.072 5.621 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1Br 224657111 HZLULOSKZDSEDQ-SFHVURJKSA-N 489.454 5.069 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 224668664 GXGRPFUQSXADLY-QHCPKHFHSA-N 461.071 5.710 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)(C)C)cc1 224690469 YNEDDNCDQMWEKW-HXUWFJFHSA-N 452.614 5.532 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 224741997 GNHLKASIRQILBN-QFIPXVFZSA-N 483.024 5.431 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224795519 ODPVRSHDNZXXTG-NDEPHWFRSA-N 488.697 5.701 0 40 JKAB CC(C)c1ccccc1N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 224839473 ZXMIOENEWLEXJJ-UHFFFAOYSA-N 464.587 5.894 0 40 JKAB CC(=O)c1cccc(N(Cc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)S(C)(=O)=O)c1 224853457 NNWQWXGPBDAEEL-UHFFFAOYSA-N 498.604 5.360 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224895003 SSZQUZSKFNLHOM-AREMUKBSSA-N 493.047 5.500 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(Cl)cc1 224930892 RGQIOYOAVPHUNI-DEOSSOPVSA-N 475.029 5.087 0 40 JKAB C[C@@H](CNC(=O)CCCN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccccc1 224932097 IMLSDKODTIDWNA-AWEZNQCLSA-N 477.841 5.113 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224951069 AFFLHBHXBGNCFT-IBGZPJMESA-N 457.014 5.147 0 40 JKAB CCC1(CC)C[C@H](NC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)c2ccccc2O1 224992101 KLQJMLNKZXVRLL-QHCPKHFHSA-N 475.460 6.404 0 40 JKAB CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 225102070 LKPPVWKICXCLOJ-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225151452 VIIOTQIPMZTROI-VWLOTQADSA-N 485.068 5.900 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 225265305 VEOCZZAWKOVWAA-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 225313448 UNUPDDNGSYXUQJ-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)c(C)c1 225317872 OLFIHGGYIOUNEM-AREMUKBSSA-N 450.623 5.111 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccc(C)cc1 225370647 QVDHQOWIFWFLRA-MHZLTWQESA-N 464.650 5.453 0 40 JKAB CSc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccc(F)cc3)n2)cc1 225531790 XWXKVEHNABOQLB-UHFFFAOYSA-N 490.585 5.648 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1 225568454 AYPMZRVMICUWAI-IZZNHLLZSA-N 473.646 5.308 0 40 JKAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)ccc21 225726826 YNZKEGXTPCIPAN-UHFFFAOYSA-N 456.614 5.425 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225938571 LVZUOJFYXWEVAC-CHWSQXEVSA-N 457.953 5.118 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc2)cc1C(F)(F)F 225957243 SNOITHTYMXTNIT-UHFFFAOYSA-N 489.537 7.076 0 40 JKAB CN(C(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 226023172 IYYNCDUEQCUWHD-UHFFFAOYSA-N 497.831 5.501 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCc4ccccc4)CC(=O)O)ccc3O2)cc1 257208760 BNMRHOOJOWCRTJ-PMERELPUSA-N 471.597 5.516 0 40 JKAB Cc1ccc(Oc2cc(C)nc([C@H]3CCCCN3C(=O)c3cncc(-c4cncnc4)c3)n2)cc1 257218261 DCKWQTJLVISIQQ-XMMPIXPASA-N 466.545 5.105 0 40 JKAB CC1(C(=O)N2CCC[C@H](Cc3cccc4ncccc34)C2)CCN(C(=O)c2ccccc2F)CC1 257339023 YZWNFBFKFAJUEL-OAQYLSRUSA-N 473.592 5.098 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@@]32O)C1 257348570 HBBIEMCOJSVLBY-MDLHYIFESA-N 474.726 6.579 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 408547963 PDXWIAFBSZECRQ-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC(c2ccccc2)c2ccccc2)cc1 408610189 OEKKOEPVLOWRLW-UHFFFAOYSA-N 498.648 5.134 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCc1cccc(F)c1 408611478 SJNAJPOEOUBQDW-UHFFFAOYSA-N 482.752 6.971 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Cl)c(OCc2ccccc2)c(Cl)c1 408612409 VTMSWDZEVGYYNX-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc(Br)cc1Cl 408648225 WFKBMEPNAQXQQW-SECBINFHSA-N 481.557 5.359 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1 408669028 VSRFIARJICCQFG-LLBVYWAGSA-N 471.981 5.753 0 40 JKAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 408679074 ICJKKJKJVQXRDJ-NRFANRHFSA-N 479.385 5.590 0 40 JKAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408680590 NXKQWVBEXOLKFA-QFIPXVFZSA-N 458.967 5.245 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(F)cc2)cc1Cl 408699189 SAMFIYXZDCNWQB-UHFFFAOYSA-N 475.738 6.594 0 40 JKAB COc1ccc(/C=C(/C(=O)NCCSCc2ccc(Cl)cc2Cl)c2ccccc2)cc1 408921161 TXXULMAIHRSTFN-HZHRSRAPSA-N 472.437 6.592 0 40 JKAB O=C(CSc1ccccn1)Nc1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 408983422 KIBIHLLJVKMCHF-UHFFFAOYSA-N 491.638 7.007 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1 409083170 UWFZUMDVPWAILF-FXZOGHEHSA-N 489.615 6.516 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2cccc(F)c2)c2ccccc21 409114282 GOFYUZZWKRDNHK-UCQKPKSFSA-N 480.377 6.710 0 40 JKAB Cc1cccc(NC(=O)CSc2n[nH]c([C@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)c1 409169791 RMJLBDCREAKKJQ-LJQANCHMSA-N 492.432 5.278 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)c1 409170193 UEHIUPCHVIWSFF-UHFFFAOYSA-N 459.015 5.519 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(CNc4ccccc4C)cc3)cc2)cc1 409182544 MKDHNKCKZBIIKC-UHFFFAOYSA-N 493.559 6.174 0 40 JKAB CCOC(=O)c1ccc(COC(=O)c2ccccc2N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 409184287 WSXXIAWZKSXDGT-UHFFFAOYSA-N 498.318 5.328 0 40 JKAB S=C(c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)N1CCc2ccccc2C1 409195208 NNADUQUTFIDHPJ-UHFFFAOYSA-N 451.422 6.730 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O 409203187 WMZRBVBVOKKQGS-LSPPGFKNSA-N 475.566 5.797 0 40 JKAB CC[C@@H](C)Oc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 409234999 AKSCGFPVMCTLQB-SKCQWOFPSA-N 473.367 5.036 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1c(Cl)cccc1Cl 409240104 ONESXANACKSXBP-UHFFFAOYSA-N 477.413 5.086 0 40 JKAB CCOc1ccccc1-c1cc(-c2ccc(C)cc2OCC(=O)O)nn1Cc1ccccc1OC 585264830 PVTFWIMZGMCKOW-UHFFFAOYSA-N 472.541 5.445 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(CCC(=O)O)ccc1O[C@@]2(C)CCCNC(=O)c1ccc(Cl)cc1 585266890 UAIDLJZOFXQTCZ-QCACCYPYSA-N 486.008 5.575 0 40 JKAB COC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCCN3CCCCC3)c2)CC1 585281275 YDXRCPAVDTVVGT-UHFFFAOYSA-N 487.084 5.655 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)CO[C@H]1c1ccc(OCCN(C(C)C)C(C)C)cc1 585291772 FXJZVQGUYKUTJB-AGJHTDJMSA-N 492.531 8.008 0 40 JKAB Cc1noc2nc(C3CC3)cc(C(=O)N3CCN(Cc4ccccc4)CCCNc4ccccc4C3)c12 643554206 NGVCOPKFNOQASR-UHFFFAOYSA-N 495.627 5.369 0 40 JKAB CCCN1CCCCN(C(=O)c2ccccc2OC)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643561957 GBNGDLQGCBBCLS-BVAGGSTKSA-N 464.606 5.174 0 40 JKAB C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)CN(C)C1=O 643564384 JCTFLXSXLHZLAP-HXUWFJFHSA-N 469.025 5.215 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cscn3)CC2)C1 643573905 QMXZJQIQRIXFKV-UHFFFAOYSA-N 455.668 5.129 0 40 JKAB O=C(CCCOc1ccccc1F)N1CCOCCOc2ccc(F)cc2Cc2cccc(c2)C1 643582272 ZBWOEOPZNNNHOP-UHFFFAOYSA-N 481.539 5.152 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3ccc(Cl)cc3)CCCC[C@H]12 2037980909 MWJZJOWZGNXBSP-JWQCQUIFSA-N 457.014 5.025 0 40 JKAB COc1ccccc1OCc1nnc(SCC(=O)Nc2cccc3ccccc23)n1-c1ccccc1 650947 LTMPTMCQIYNNQE-UHFFFAOYSA-N 496.592 5.739 0 40 JKAB COc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccccc3C)n2-c2ccc(C)cc2)cc1 906706 HLVLHHJKAITSCV-HXUWFJFHSA-N 488.613 5.591 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccc(C)cc2)cc1 906714 PHLYKFHDDLLJJN-UHFFFAOYSA-N 488.613 5.511 0 40 JKAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1S[C@H](C)C(=O)Nc1ccc(C(C)=O)cc1 916082 LSYFJANWACAUEV-MRXNPFEDSA-N 472.998 5.161 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 1354020 ZTCZGOMDKGDNQS-AREMUKBSSA-N 490.650 5.447 0 40 JKAB CCOc1ccccc1N(C(=O)c1sc(C)nc1C)[C@@H](C(=O)NCc1ccco1)c1ccccc1 1365058 SRNBOJJFRMFSND-XMMPIXPASA-N 489.597 5.456 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2cccc(Cl)c2)s1 1365988 OWGVGKSSQZAVND-SFHVURJKSA-N 458.933 5.795 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3C3CCCCC3)cc2c1 1373331 UQSKDOPQILIGHJ-UHFFFAOYSA-N 470.621 5.093 0 40 JKAB CCOC(=O)c1[nH]c2ccc(OCc3ccccc3)cc2c1CCCN1C(=O)c2ccccc2C1=O 1507947 NREYFAJEWQVHBC-UHFFFAOYSA-N 482.536 5.152 0 40 JKAB Cc1cc(Br)ccc1N1CSC(=S)N(c2ccc(Br)cc2C)C1 1579518 ZKLGIZOXYPIAAT-UHFFFAOYSA-N 472.271 6.088 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C 2148470 LTJQMRYNQCFUKO-OSPHWJPCSA-N 493.600 5.845 0 40 JKAB biogenic CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3n2)cc1 2213645 UNYIBRJBOFFBMV-UHFFFAOYSA-N 479.609 6.043 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)Nc2cccc(C)c2)CCCC3)cc1 2218045 DPLQRLGLQKCGMZ-UHFFFAOYSA-N 489.619 7.289 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(OC)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2233219 ZLLARJKXRLUHOZ-UHFFFAOYSA-N 478.639 6.026 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(Cl)cc4)n2)COC(C)(C)C3)cc1 2392383 KLXINAFVRMUWLM-UHFFFAOYSA-N 469.994 5.388 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2c(C)cccc2C)cc1 2415010 WEAWRLSYTZRJTP-UHFFFAOYSA-N 456.586 6.328 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1 2434951 AXTRRFDZYRTMLV-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccc(C)cc2)cc1 2451095 MOTOPORVZLBVNX-UHFFFAOYSA-N 480.593 6.135 0 40 JKAB C[C@@H]1CCc2c(sc3nc(COC(=O)CC(c4ccccc4)c4ccccc4)[nH]c(=O)c23)C1 2637247 LHVMOPWSQDYYIY-QGZVFWFLSA-N 458.583 5.375 0 40 JKAB COc1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)c(C)c2-c2ccc(Cl)c(Cl)c2)cc1 2733513 DDBVUGQLNNMSQQ-UHFFFAOYSA-N 492.233 8.196 0 40 JKAB CCOc1cccc(-c2cc(C(=O)Nc3nc(-c4cc(C)ccc4C)cs3)c3ccccc3n2)c1 2754543 YRAKCASPYGZKHP-UHFFFAOYSA-N 479.605 7.293 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1sccc1SCc1ccc(Cl)c(Cl)c1 3047267 AUALZQWZQYHHFH-UHFFFAOYSA-N 463.238 7.906 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1Cl 3062943 ABSOPDAOEVDZDV-CAZKKTPXSA-N 464.746 5.243 0 40 JKAB biogenic O=C(c1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Oc1ccc(Cl)cc1Cl 3134911 ZCGMMVDLUVSFME-UHFFFAOYSA-N 481.084 7.737 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1CCc1ccccc1 3221194 ICPUKIUMGABMLW-UHFFFAOYSA-N 488.613 5.326 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 3260751 YRKYUIYIXYZBTB-UHFFFAOYSA-N 497.338 5.045 0 40 JKAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1cc2sc3ccccc3c2s1 3315195 RJXLJMDRRAZFJE-UHFFFAOYSA-N 498.050 7.927 0 40 JKAB O=c1c2ccc(Cl)cc2nc(SCc2cc(Cl)cc3c2OCOC3)n1C1CCCCC1 3326292 GHXLIRVLHIDEFR-UHFFFAOYSA-N 477.413 6.367 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)Nc1ccc(Cl)cn1 3332944 INUUAGAEBCYMTJ-HNNXBMFYSA-N 467.957 5.300 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)N(C)c1ccccc1 3340891 JAXVBFNWALLILM-OAHLLOKOSA-N 467.953 5.322 0 40 JKAB COC(=O)c1ccc(C)c(N[C@@H](C)C(=O)Nc2c(Br)cc(C)cc2Br)c1 3371398 VTJGULBGYFLMDZ-LBPRGKRZSA-N 484.188 5.054 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2nc(-c3ccc(F)cc3)cs2)cs1 3450534 VJNAMSUTXMKATA-UHFFFAOYSA-N 455.605 6.188 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)c1 3466391 USYNMDWVYZHEBU-SFHVURJKSA-N 491.638 5.445 0 40 JKAB O=c1nc(Nc2ncc(C(F)(F)F)cc2Cl)ccn1-c1ncc(C(F)(F)F)cc1Cl 3470312 YVBFQBLXGUSBAB-UHFFFAOYSA-N 470.160 5.111 0 40 JKAB COc1ccc(Cl)cc1-n1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccc(Cl)c1 3490955 RHKBUMQTBBNUTJ-UHFFFAOYSA-N 490.372 5.277 0 40 JKAB CCCOc1ccc(-c2ccc(-c3noc(-c4c(-c5ccccc5Cl)noc4C)n3)cc2)cc1 3584746 WTUVJQHTBGYJQV-UHFFFAOYSA-N 471.944 7.476 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1 3655485 OCZRXUFQYOEZKF-UHFFFAOYSA-N 492.369 6.713 0 40 JKAB CC(C)(C)Oc1cccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 4284373 BWKICYYOJGUIIO-VWLOTQADSA-N 459.542 5.918 0 40 JKAB CC(C)(C)c1ccc2c(c1)[C@H]1c3ccc(C(C)(C)C)cc3[C@@H]2[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 6075552 YDPRTFBCZWYQHW-BIYDSLDMSA-N 481.611 6.817 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccccc2)cc1 6246590 JOLAZKJZGSAOIG-UHFFFAOYSA-N 450.567 6.127 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 6599489 ARNJBHZWFUDTAK-UHFFFAOYSA-N 491.396 6.353 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccc(Cl)c1 6599528 VUHXYSZDDWJNBJ-UHFFFAOYSA-N 464.768 6.260 0 40 JKAB CCCCSc1nnc2c(n1)O[C@@H](c1c[nH]nc1-c1ccccc1)N(C(C)=O)c1ccccc1-2 8397349 NYFKWEYDWKRNKL-DEOSSOPVSA-N 472.574 5.265 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 8445974 CRUXWGMJTUGLDY-UHFFFAOYSA-N 496.057 6.019 0 40 JKAB COc1ccc(-c2nc3c(c(SCc4cc(C)ccc4C)n2)Cc2c(CO)cnc(C)c2O3)cc1 8589166 BKMDRHWOECYQHU-UHFFFAOYSA-N 485.609 5.954 0 40 JKAB CCc1ccc(Nc2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)cc1 8589277 YRRUXKKFZCGWAP-UHFFFAOYSA-N 469.979 5.131 0 40 JKAB CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)n1 8612080 MOVFVODWZOFYPP-UHFFFAOYSA-N 452.923 5.493 0 40 JKAB CCc1cc2c(CSc3nnc(-c4ccco4)n3Cc3ccccc3)cc(=O)oc2cc1O 8619802 ZJBBJAXPHZYHMV-UHFFFAOYSA-N 459.527 5.253 0 40 JKAB O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 8831797 KKNCVVHGJJNNEX-UHFFFAOYSA-N 459.461 5.916 0 40 JKAB CCOc1ccccc1NC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(Cl)c2)sc2c1CCCC2 8843217 XKZPWAVNMQJUGY-INIZCTEOSA-N 499.032 6.337 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](CC3CCCCC3)N1C(SCc1ccc(F)cc1)=N2 8873492 VMBZMIJYTHGCDJ-OAQYLSRUSA-N 481.593 5.705 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc2c(c1)CCCC2 8920945 GOVKLANWPBEEGS-HHHXNRCGSA-N 490.397 5.335 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1 8921480 DVZYIMFZBBYEOZ-FPTDNZKUSA-N 489.468 8.285 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)N1c2ccccc2C[C@H]1C 8965743 PHZXSVCOYUJDAA-IAGOWNOFSA-N 476.005 5.441 0 40 JKAB CCCCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)nnc1-c1ccc(OC)cc1 8987316 UHRSNHBHPCJYGI-CQSZACIVSA-N 462.978 5.666 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)N1CC(=O)Nc2ccccc21 9049483 XJDSPDNPNCQWBJ-HNNXBMFYSA-N 482.009 5.180 0 40 JKAB Cc1c(CC(=O)N(C)CCc2ccccn2)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 9060866 SOQKNDDNFBPPCT-UHFFFAOYSA-N 484.527 5.601 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@]2(c2ccccc2)C(=O)N1c1ccc(Cl)cc1 9076127 NGKKCMHSBRWVPL-HFASVGIHSA-N 480.951 5.713 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@H]2c2ccc(SC)cc2)cc1 9124388 HKNZEYKNSAVGMP-AREMUKBSSA-N 471.582 5.301 0 40 JKAB COc1cccc(NCc2nnc(SCc3nc4ccccc4s3)n2C2CCCCC2)c1 9127064 JGGPKKSTAFAIDD-UHFFFAOYSA-N 465.648 6.306 0 40 JKAB Oc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 9260847 QQDPUFWGUNTZHO-DEOSSOPVSA-N 482.996 7.073 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccc(C(C)(C)C)cc1 9307593 OKVXGXZFVVIIDK-UHFFFAOYSA-N 486.641 6.786 0 40 JKAB CCOc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@@H]3c2cccc(OC)c2)cc1OC 9345743 CDOZLJFKSMXDKR-VSGBNLITSA-N 496.567 5.215 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2Cc2ccccc2)c1 9355519 YLNVOXIQLYVHKG-SSEXGKCCSA-N 474.560 6.598 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(C)[C@@H]2CCCc3ccccc32)nnc1-c1cccnc1 9379374 IKMMXMCKFNOYPK-XMMPIXPASA-N 469.614 5.266 0 40 JKAB Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12 9427490 KEEBCZDEZZJDRG-UHFFFAOYSA-N 477.611 5.307 0 40 JKAB CCOc1ccc(OCc2nnc(SCC(=O)c3ccc[nH]3)n2-c2ccc(C)c(Cl)c2)cc1 9456724 VSTOGBIHVOTWJZ-UHFFFAOYSA-N 482.993 5.510 0 40 JKAB CC1(C)Cc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)[nH]c(=O)c23)CS1 9464119 WKKHXSVLZDAFDS-UHFFFAOYSA-N 481.462 5.290 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)C(=O)N1CCCC1 9498858 RZOKQURIPFJJCW-HNNXBMFYSA-N 463.445 5.316 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4C)nn32)cc1 9608514 UXEXFUFJKABJNW-VWLOTQADSA-N 497.624 5.815 0 40 JKAB COC(=O)c1c(SCc2cccc(C)c2)nc2ccccc2c1OCc1c(F)cccc1Cl 9640346 PQTPNWLHBBXKEV-UHFFFAOYSA-N 481.976 6.994 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(C)cc2)N(c2ccc(Br)cc2)C3=O)cc1 9679040 IULHFUFVCQODME-DEOSSOPVSA-N 474.358 5.906 0 40 JKAB Cc1ccc(C)c(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccccc2)c1 9824676 DIXSITRSDGMZEK-UHFFFAOYSA-N 480.586 5.894 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nnc(-c3cccc(Cl)c3)o2)C1=O 9872008 CBZFHQTVKCDBFC-QGZVFWFLSA-N 462.358 5.357 0 40 JKAB C[C@@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)c1c[nH]c2ccccc12 9955763 HIHNMRHPDYRKDR-QGZVFWFLSA-N 483.597 5.105 0 40 JKAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1N1CCCC1 10009896 PARONHMWFCANTD-UHFFFAOYSA-N 479.602 5.020 0 40 JKAB CCN(CC)CCN(C(=O)Cc1cccc2ccccc12)c1nc2cc3c(cc2s1)OCO3 10066883 QZDOBMLKQDNPCL-UHFFFAOYSA-N 461.587 5.096 0 40 JKAB O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1ccccc1I 10120004 BTJHMSUYDGVGOI-UHFFFAOYSA-N 454.267 5.276 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1 12376133 RSJHRRQTHKPYRK-MHZLTWQESA-N 481.393 7.362 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)c1 12476356 RJWWKBDZMNWTNX-HHHXNRCGSA-N 494.632 5.657 0 40 JKAB CC(=O)c1ccc(N2CCN(Cn3nc(Nc4cccc(C)c4C)sc3=S)CC2)c(F)c1 12557594 GQAOUFVFBIXHAM-UHFFFAOYSA-N 471.627 5.156 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1ccc(OCc2ccccc2)cc1 12588458 JZTQCAOPXPJZQJ-SFHVURJKSA-N 471.586 5.373 0 40 JKAB Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCCC4)c4ccc(F)cc4)sc3nc2c1 12635922 KVXBXTYBCJWPTC-UHFFFAOYSA-N 475.589 5.993 0 40 JKAB O=C(NCc1cccc(Cl)c1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1 12869421 QMKBCBWHRJNXBY-UHFFFAOYSA-N 490.788 6.729 0 40 JKAB biogenic C[C@@H](Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)c1nc(-c2ccncc2)no1 13015590 CRDYKEMNSMDFTM-MRXNPFEDSA-N 474.977 5.945 0 40 JKAB Cc1ccc(Nc2nc(COC(=O)c3nn(CCC(C)C)c(=O)c4ccccc34)cs2)cc1 13060512 YFUQQHSYEITLDG-UHFFFAOYSA-N 462.575 5.308 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13064829 QTFCIJJYRYMHEW-MHZLTWQESA-N 484.648 5.443 0 40 JKAB CC(C)(C)c1ccc(-c2nn(CN3CCCC[C@@H]3C(N)=O)c(=S)n2-c2ccc(Cl)cc2)cc1 13071563 UZDKQWVLTXTPTP-OAQYLSRUSA-N 484.069 5.318 0 40 JKAB COc1ccccc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 13075666 ZIARHALOOHDMPP-FOCLMDBBSA-N 493.519 5.489 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)o1 13163576 LGPIUVHXEDJSDP-FQEVSTJZSA-N 486.380 6.524 0 40 JKAB CCOc1cc(NC(=S)Nc2ccccc2OC)c(OCC)cc1NC(=O)c1ccccc1C 13477611 GJWWTIGSTCUHQU-UHFFFAOYSA-N 479.602 5.862 0 40 JKAB aggregator CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500449 BKCYTIFPEZFBDJ-DEOSSOPVSA-N 476.625 5.269 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(C3CCCCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500595 GQUNQRZZJGQMDM-SANMLTNESA-N 476.669 5.779 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500649 NNLQSZVJADVQJB-MHZLTWQESA-N 484.648 5.403 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)c3ccccc3Cl)cnc2n1Cc1ccc(Cl)cc1 13509790 VSXXHIVAAHRFQS-UHFFFAOYSA-N 467.400 6.690 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)c2ccccc21 13523330 LECIIJGNAUKAAH-UHFFFAOYSA-N 493.563 6.918 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 13649864 ORFYHRDXMBUPSC-GDLZYMKVSA-N 488.653 5.265 0 40 JKAB C[C@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1 13668374 IPQBHKKYEREGIT-IBGZPJMESA-N 482.621 5.580 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 13841786 AKLNIGWKNRSVPY-UHFFFAOYSA-N 491.322 5.451 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccc(Br)cc1 14071324 QFSHHTHEMDFGKZ-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCCc1cccc2cccnc12 14139111 MAIALXYBZXGDBC-DEOSSOPVSA-N 457.961 5.108 0 40 JKAB Cc1c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cccc1-c1nn2c(C)nnc2s1 14273999 MMQHDVILBAZVKA-UHFFFAOYSA-N 484.610 5.263 0 40 JKAB O=C(/C=C/c1ccccc1)NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14275334 XUZRFICODWODIV-ZHACJKMWSA-N 484.433 6.797 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cc2nn(-c3ccc(F)cc3)nc2cc1C 14278603 BVXQLHTXEPHOAH-XCVCLJGOSA-N 481.325 5.291 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1 14427233 VWGLQZOGPYZBQY-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)c1 14792993 PPUDWMZSYRZDAH-UHFFFAOYSA-N 496.835 5.910 0 40 JKAB CCn1c2ccccc2c2cc(/C=C/c3nc4ccccc4c(=O)n3-c3ccc(C)cc3)ccc21 15276653 HXSNMZBLZFYFES-XDJHFCHBSA-N 455.561 6.992 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 16194528 DFVAJQBLJDLJMR-FNORWQNLSA-N 474.731 6.511 0 40 JKAB Cc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)n1 16283868 ISHGQUTWZJNBFP-UHFFFAOYSA-N 454.039 7.083 0 40 JKAB CC1(C)CC(NC(=O)Nc2cccc3ccccc23)CC(C)(C)N1C(=O)Nc1cccc2ccccc12 16577750 HBCIODOJMDHMGX-UHFFFAOYSA-N 494.639 7.368 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2Cc2ccco2)cc1 16789374 GOKGRIZBUVOHQI-UHFFFAOYSA-N 453.951 5.435 0 40 JKAB Cc1ccc(SCc2cc(=O)[nH]c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 18219585 QQSILXWVFYGUHV-UHFFFAOYSA-N 482.653 5.282 0 40 JKAB CCCN1C(=O)COc2ccc(-c3csc(NC(=O)COc4ccc(Cl)cc4Cl)n3)cc21 19820312 WIEIUONNSDBVNL-UHFFFAOYSA-N 492.384 5.270 0 40 JKAB Cc1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 19828997 AFSXYEPVBKODNJ-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1 20048741 UMUSMAPXCLUVPL-RUZDIDTESA-N 454.035 7.158 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](CC)Oc3ccc(Cl)cc3)cc2)cc1 20330135 JJASVAWNIXZKAL-HSZRJFAPSA-N 488.993 5.336 0 40 JKAB O=C(OC1CCCCC1)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 20412239 DQHZAQWJROXDPW-UHFFFAOYSA-N 451.375 5.610 0 40 JKAB CCn1c(SCC(=O)NCc2cccs2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 21498485 TZUBHZAYCKDZHO-UHFFFAOYSA-N 499.665 5.959 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 21596027 FXDRSMGDIAVSDL-CYBMUJFWSA-N 493.467 5.557 0 40 JKAB COc1ccc(-c2noc(CN(C3CCCC3)S(=O)(=O)c3ccc(C(C)C)cc3)n2)cc1OC 22257100 UFHBPTHIQHAZBF-UHFFFAOYSA-N 485.606 5.011 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)C(C)C)cc1 22535201 APFNMCQXCQEMJY-UHFFFAOYSA-N 453.391 5.234 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nnc(Nc3ccc(C)c(C)c3)s2)c2ccccc2)c1 25391164 AYDQATXRMIINAS-QFIPXVFZSA-N 476.627 6.379 0 40 JKAB Cc1ccc(-c2nc(-c3cccnc3)sc2CC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 25422108 SPPNFWKMICWUMI-HFESIUDZSA-N 471.670 6.444 0 40 JKAB Cc1ccc(Sc2nc3c(C)cccc3cc2/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc1 27572874 FMQNHRRHRZMWAR-HZHRSRAPSA-N 470.981 7.001 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCCC4)no2)cc1C 27582377 GBCJEMLKSYCHFU-UHFFFAOYSA-N 499.636 6.124 0 40 JKAB O=C(Nc1ccc(F)cc1)c1nc(SCc2ccc(F)cc2)ncc1Sc1ccc(Cl)cc1 28403472 LJKNCNOFJSWZDJ-UHFFFAOYSA-N 499.995 7.104 0 40 JKAB O=C(Nc1ccc(F)c(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1)c1ccc2c(c1)OCO2 30451247 GQANLTCZAPEBIH-UHFFFAOYSA-N 480.923 5.911 0 40 JKAB Cc1ccc(-c2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2NC(=O)c2ccco2)cc1 32624647 OXORSUOLVXDGPX-UHFFFAOYSA-N 459.571 6.514 0 40 JKAB COc1cc(OC)c(OC)cc1/C=C1/C[C@@H](C(C)(C)C)Cc2c1nc1ccccc1c2C(=O)O 34877781 LJSLOSKOJSRSPV-UWKDKTGGSA-N 461.558 6.108 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 34996883 NAQXZSNPIRYIMN-QCYZZNICSA-N 468.659 7.586 0 40 JKAB COc1ccc(-c2csc(-c3cc(NC(=O)c4ccc(OC(C)C)cc4)n(C)n3)n2)cc1OC 35683140 DWXXXTMCIWTPEF-UHFFFAOYSA-N 478.574 5.267 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c(C)c1 38754364 YYRJKLOFBDTTHH-UZTOHYMASA-N 479.045 6.222 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(F)cc2)cc1 44087089 FYWMUFIHJGZXNO-UHFFFAOYSA-N 451.954 6.371 0 40 JKAB CCOc1ccccc1N(Cc1nc(-c2ccc(C)cc2)oc1C)S(=O)(=O)c1ccccc1 48989767 BARBAMRQFOPZTF-UHFFFAOYSA-N 462.571 5.753 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 57640737 GICRKCSJKXEUSM-DEOSSOPVSA-N 460.582 5.075 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3nc(SCC(=O)NCc4ccco4)sc3c2)cc1 59489596 YIMAGYUMHVXPJA-UHFFFAOYSA-N 479.627 5.848 0 40 JKAB COc1cccc(CN(C[C@@H]2CCCO2)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1 62569592 BSSQRQCKWLUKGJ-ZJYVBTJHSA-N 494.595 5.164 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2C)nc2ccsc2c1=O 67216315 RBINJKDHDNEQTQ-UHFFFAOYSA-N 471.991 5.148 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237568 YGGZVQRDXCLUBT-UHFFFAOYSA-N 477.348 5.199 0 40 JKAB CCOC(=O)c1sc(N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)nc1C 89984811 WYHFCMBYQZTXLQ-SUPUDBFGSA-N 457.599 6.429 0 40 JKAB O=S(=O)(Oc1c(Br)cc(Br)c2cccnc12)c1ccc(Cl)cc1 96305723 VVHFKUAFQWSROU-UHFFFAOYSA-N 477.561 5.181 0 40 JKAB O=P(OCC(Cl)(Cl)Cl)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl 100107847 ODPLNIWRFSCKKO-UHFFFAOYSA-N 492.161 6.255 0 40 JKAB C[C@@H](OC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl 102266830 YCODDNURMMKAGA-FLACRIMWSA-N 490.225 5.383 0 40 JKAB Cc1nn(-c2ccccc2)c(O)c1[C@H](c1ccccc1Cl)c1c(C)[nH]n(-c2ccccc2)c1=O 102835933 OKIOUKCDSAGLAX-RUZDIDTESA-N 470.960 5.507 0 40 JKAB O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccccc4Cl)C3=O)o2)cc1Cl 106683215 DLQNOBOIHXRRHC-GRSHGNNSSA-N 474.321 6.188 0 40 JKAB CC(=O)CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 118913596 IEVKDEIMGJZYNI-QXSNQTBBSA-N 470.738 7.919 0 40 JKAB CCOc1cccc2c1O[C@@H](c1cc(OC)c(OC)c(OC)c1)N1N=C(c3ccc(C)o3)C[C@@H]21 169293693 URSARZODZYMFIL-SIBVEZHUSA-N 464.518 5.255 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 222662298 QUYYYWFTXFFQKX-SFHVURJKSA-N 497.433 5.313 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222712732 JBJMUBRMEASELZ-INIZCTEOSA-N 451.394 5.013 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1C 223022501 NZHRKMRWFHMKCF-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 223132891 ILCVTOTWCHPSFL-SANMLTNESA-N 495.088 5.658 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1 223187788 RASRQHSIPNZEER-DLBZAZTESA-N 495.458 5.153 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 223308379 LHBDTIPEUUQQJK-WXVAWEFUSA-N 492.660 5.614 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(Cl)c1 223330112 RWTTVEMZLNJVIT-IBGZPJMESA-N 473.853 5.433 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 223398982 LMPKTNWRAUSTBD-RUZDIDTESA-N 499.051 5.489 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223445467 TYXTUMZTOGOENX-NRFANRHFSA-N 499.479 6.088 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 223631888 BRMXTWIFTCGQSQ-NEKDWFFYSA-N 491.075 6.054 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3)o2)cc1 223872746 DKTXSUISUOHTKP-GOTSBHOMSA-N 492.398 5.987 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(F)(F)F)c2)c2ccccc2Cl)cc1 223972497 YSTCFZKQYSQARX-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(NC(C)=O)cc3)o2)cc1 223990296 CAJVNOOSEUSFRJ-SVBPBHIXSA-N 498.608 5.876 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(COc2ccc(-c3ccccc3)cc2)c1 224219564 WYBYCEODXOESDP-UHFFFAOYSA-N 467.521 5.980 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1C 224283521 FOWYBWMJDADITE-IZZNHLLZSA-N 474.029 7.097 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)c1 224313088 LSSCDCTVVOJINL-JWQCQUIFSA-N 468.582 5.364 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224387639 SKJDWVFCUDDUDC-SVBPBHIXSA-N 497.620 6.429 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224389470 XOGFRZVRLNUXPX-SANMLTNESA-N 477.048 5.746 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 224437981 QTUSIBJIWDQOGE-DEOSSOPVSA-N 475.460 6.019 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccccn2)N1c1ccc(Br)cc1 224484813 OFZIVJDIJQXLIY-FCHUYYIVSA-N 476.403 5.207 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224731183 ZPRISLKZWOVHPI-SFHVURJKSA-N 461.433 5.711 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 224775841 KWSVAOSGTCAPIW-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224842292 UQHIGLPEZZMYFT-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)ccc2s1 224896629 FBRWQVARJBPCBV-UHFFFAOYSA-N 454.507 6.262 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)ccc1F 224911340 KKCNNLJYCMMWBH-DNQXCXABSA-N 473.529 5.664 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 224914488 RZRAYVNADFJKHT-OAHLLOKOSA-N 487.880 6.073 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 224929165 YKDPMNSRSOZMGI-RUZDIDTESA-N 483.439 5.701 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224956676 WULKBIJCYBGKFZ-SFHVURJKSA-N 475.386 6.522 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225003480 MOWDRUXFIFMRMX-GOSISDBHSA-N 461.433 5.445 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCCc1cccc(OC(C)C)c1 225017038 PJMATSJVESZFIX-BWAHOGKJSA-N 462.615 5.364 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 225274899 FLWKXDNPXKOHAF-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 225329380 MBBKSCHELZOPKB-NRFANRHFSA-N 495.447 5.277 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1cccc(Cl)c1 225351701 LTTPDNCJKKUOOD-DEOSSOPVSA-N 457.014 5.147 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 225353383 CQJKSZVXISIWFH-QHCPKHFHSA-N 479.448 5.794 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 225377551 WJKOGDZRVZSSTR-SANMLTNESA-N 466.691 5.527 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225386925 JOTPZKYIRMYHSM-QFIPXVFZSA-N 497.488 5.569 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 225615937 RGWBUHVFUHWFKN-HTAPYJJXSA-N 481.489 5.949 0 40 JKAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cc(C)ccc2C)c1C 225627976 JRQGAAKJWPZANW-FTJBHMTQSA-N 475.662 5.138 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 225715528 CTTWSICAFIEIDF-AVRDEDQJSA-N 479.448 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225742426 DOMFREVDXSNFHV-MBSDFSHPSA-N 493.475 6.020 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 225746381 QHZOXTHHQBSRRL-AFMDSPMNSA-N 499.482 6.801 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CCCCC2)ccc1O[C@H](C)CC 225765571 ZIKNWWAGTANDTJ-GOSISDBHSA-N 457.998 6.535 0 40 JKAB CC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)c2ccccc12 225767615 VPHPSILCMHMLAG-GOSISDBHSA-N 470.440 8.165 0 40 JKAB FC(F)(F)c1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225984334 KKWPCQGGLWJNFR-UHFFFAOYSA-N 486.563 6.476 0 40 JKAB Cc1ccc(CN(CC(=O)N(C)c2ccc(C)c(C)c2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 226042334 GUVZIAFVSYAPTP-UHFFFAOYSA-N 478.658 5.391 0 40 JKAB CC1(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(F)c3)N2C(=O)OC(C)(C)C)CCC1 257262426 LLJGMWDKBYDRFD-PUHATCMVSA-N 498.643 5.670 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(=O)(=O)c2ccccc2)c1 408610483 RGDFWPJONNBIPZ-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB CCc1nc(S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)O)n[nH]1 408631310 HJKHOQNKHZBKAB-YVLHZVERSA-N 450.347 5.471 0 40 JKAB CCc1nnc(S/C(=C\c2c(OCc3ccccc3F)ccc3ccccc23)C(=O)O)o1 408633529 ZMQULQFTXQRJCZ-BKUYFWCQSA-N 450.491 5.721 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)cc2)c1 408639079 FBTHAGNEXGFZIN-IBGZPJMESA-N 462.977 6.556 0 40 JKAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)c1C 408642942 PWKHDSJHXYJIQQ-HSZRJFAPSA-N 450.538 6.241 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1CC(=O)N(c1ccccc1)c1ccccc1 408669446 GZQGDSJYWANMLB-RAWLKHAVSA-N 484.555 5.244 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408694771 MKGQYFZFMBORCG-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2ccc(C)cc2C)cc1 408694986 NHJQYAXEGHXAKE-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 408696301 ZLSJDCCJAZXCGG-UHFFFAOYSA-N 498.178 5.712 0 40 JKAB O=C(Nc1cccc(Br)c1)c1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1 408698149 LMPRGBREXCLHKN-UHFFFAOYSA-N 453.727 5.603 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2cccc3ccccc23)nc1-c1cccc(Cl)c1 408698585 OGIGNYJGZSAMQX-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1)Nc1ccc(Cl)cc1 408748991 DHFUBCVAULPVCG-CALCHBBNSA-N 486.018 5.360 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)o1 408863074 KTSFVDZNLDLJLS-UHFFFAOYSA-N 458.754 5.648 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N1CCc1ccccc1 409008380 XQEFRYMYRQQHMN-HAHDFKILSA-N 467.949 6.337 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 409054989 WZFLSVRSVFPLMV-UHFFFAOYSA-N 460.188 5.469 0 40 JKAB CCOc1cc(CNc2ccccc2)cc(I)c1OCc1ccccc1 409113792 FNTVSJKXLBFWRP-UHFFFAOYSA-N 459.327 5.881 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(Cl)c1OCc1ccc(Br)cc1 409121855 YJMMTJAVUWKSEQ-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1Cl 409126736 BIOWXKQBUYZSCP-CPNJWEJPSA-N 494.396 5.604 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409353855 SVOLPZZIQITGID-INIZCTEOSA-N 486.041 5.297 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccccc1Cl 409354123 YMGHGWDAUXORNH-UHFFFAOYSA-N 466.994 5.723 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1cc2ccccc2o1 409356840 HRHQRTSRQGPVER-UHFFFAOYSA-N 491.798 5.858 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2cccc(Cl)c2)c1 409378629 QNYGXWIJPQLZEF-QFIPXVFZSA-N 483.977 5.125 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c1ccc(C)c(C)c1 409389180 MRUMOPDTMWMBEJ-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB COc1cc(CCc2nc(-c3ccccc3OCc3ccccc3)ccc2C(=O)O)cc(OC)c1OC 585265013 DXSIMUVJINCCHT-UHFFFAOYSA-N 499.563 5.837 0 40 JKAB CC(C)c1ccc(OC[C@@H]2O[C@@H]3c4cc(C(C)C)ccc4OC(C)(C)[C@H]3C[C@@H]2C(=O)O)cc1 585265430 DGPLPWVOOYJGFB-NLJWQWLVSA-N 452.591 6.330 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(Cc3cccc(OCCCN4CCCCC4)c3)CC2)c(C)c1 585280511 OXKZFJFHOUZBNT-PMERELPUSA-N 480.693 5.354 0 40 JKAB COc1cccc(NC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C(C)C)CCOCCO3)c1 643579582 AZEGGRRFXCBTOJ-UHFFFAOYSA-N 474.601 5.158 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3c(F)cccc3Cl)CCCC[C@H]12 2037980686 DXORARDBCYGRSR-JWQCQUIFSA-N 475.004 5.164 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1 878042 XYIYTMQMOPSXFK-UHFFFAOYSA-N 479.403 5.736 0 40 JKAB COc1ccc(-n2c(CNc3ccc(Cl)cc3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 900450 LNSIBTOYOHNEDM-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C)n2-c2ccccc2)cc1OC 1222333 GLKOFLDBMXEZOT-GOSISDBHSA-N 474.586 5.379 0 40 JKAB Cc1ccc2cc([C@@H]3CC(c4ccc(Br)cc4)=NN3S(C)(=O)=O)c(Cl)nc2c1 1236997 IOQGCCMEHILNPE-IBGZPJMESA-N 478.799 5.070 0 40 JKAB CC(C)c1nc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2c3c(sc2n1)C[C@H](C)CC3 1357302 LEOKFPANNBPYPQ-MRXNPFEDSA-N 467.614 5.433 0 40 JKAB COc1cc(OC)cc(C(=O)N(Cc2ccc(C)cc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1 1366483 XFPIQYDTSULWFD-UHFFFAOYSA-N 470.569 5.313 0 40 JKAB Cc1ccc2c(c1)[C@@]1(c3ccccc3Cl)Oc3ccc(C)cc3[C@@](c3ccccc3Cl)(O2)O1 1600370 LHVIZXZVZFSAKK-NSOVKSMOSA-N 475.371 7.514 0 40 JKAB COc1ccccc1-c1c(C)oc2cc(OCc3cc(=O)oc4cc(C)c(C)cc34)ccc2c1=O 2091598 DTCGCFSHOOECEU-UHFFFAOYSA-N 468.505 6.079 0 40 JKAB biogenic CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c12 2093800 ZNDQXRLSYPBFHW-NRFANRHFSA-N 490.556 5.187 0 40 JKAB biogenic CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 2195050 UTRFTDPRDKMNJY-LJQANCHMSA-N 471.937 5.712 0 40 JKAB O=C(Cn1c(-c2ccccc2)nc(=S)n1-c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 2203580 QIKUSKISHAUHCU-UHFFFAOYSA-N 492.604 6.288 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(C(C)(C)C)cc1)N(CCCOC(C)C)C3=O 2234680 JOAPRVSUBLHEFR-VWLOTQADSA-N 461.602 6.068 0 40 JKAB CCCCn1c(C)c(C(=O)OCC)c2cc(OC(=O)c3cccc4ccccc34)c3ccccc3c21 2288439 CTVDXDLQQTXMOA-UHFFFAOYSA-N 479.576 7.452 0 40 JKAB CCCSc1nc(SCc2ccc(Br)cc2)c2c3c(sc2n1)COC(C)(C)C3 2359404 YTJZFENMMSNZFS-UHFFFAOYSA-N 495.533 7.100 0 40 JKAB Cc1nn2c(SCC(=O)Nc3ccccc3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 2404780 JPAROAQUKOABIZ-UHFFFAOYSA-N 465.022 6.386 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2ccc3ccccc3c2)cc1 2409994 AKLBUOSJNFXWRF-UHFFFAOYSA-N 450.538 6.085 0 40 JKAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1ccccc1OC(F)F 2637270 ZRLXCMIUHBEVGL-UHFFFAOYSA-N 462.452 5.607 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)c1 2720628 SYUYNNMFBPNQTN-UHFFFAOYSA-N 454.555 5.215 0 40 JKAB CCCOc1cccc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(=O)OC(C)C)c1 2756279 WPMBDTUUFXLTQZ-UHFFFAOYSA-N 492.424 7.328 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)Nc3ccc(Cl)c(Cl)c3)cc12 3170611 CYLTZNYCGQYUPN-UHFFFAOYSA-N 470.308 7.194 0 40 JKAB Cc1nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2cc1C(=O)Nc1ccccc1 3186699 CCVVSQSRZDJBFO-UHFFFAOYSA-N 466.360 5.433 0 40 JKAB CC(C)(C)c1cc(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1 3215262 ZRMVBRZZXWCHKB-UHFFFAOYSA-N 457.614 6.344 0 40 JKAB O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1cc(Br)ccc1Cl 3271841 UYZQEYLLVNRMIK-UHFFFAOYSA-N 456.808 5.753 0 40 JKAB CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC1=NS(=O)(=O)c2ccccc21 3272748 PUPAIBQGBYZFTJ-UHFFFAOYSA-N 468.600 5.450 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)NCCC1=CCCCC1 3339267 HCVMUANVJAKXAG-UHFFFAOYSA-N 487.547 5.503 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)COC(=O)c3sccc3C)sc3c2CCCC3)cc1 3346199 NRDPRCRYDPXDME-UHFFFAOYSA-N 453.585 5.332 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 3347402 VQBFPNCKCXGFNC-OAHLLOKOSA-N 456.325 5.717 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)CSCc4c(C)noc4C)cc3)sc2c1 3443669 OAJUTTGPRNKVPZ-UHFFFAOYSA-N 481.599 5.292 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3s2)c1 3457643 NAOROZRJFDLWKH-UHFFFAOYSA-N 457.964 5.027 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCc3ccc(C(C)(C)C)cc3)sc2c1 3665328 QXEBKSBTGMDRKH-UHFFFAOYSA-N 462.640 7.147 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(F)cc1 4124278 XZYFVNJYAXNICQ-PDWMJMLSSA-N 459.539 5.115 0 40 JKAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)c1ccc(F)cc1 6143030 BARKHGYUECRPCL-LLVKDONJSA-N 473.378 5.486 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCCC3)S(=O)(=O)c3ccc(C)c(Cl)c3)cc2c1 6197683 MSVSNFPKXDUFEX-UHFFFAOYSA-N 473.038 5.576 0 40 JKAB CC(=O)c1c(C)nc2sc3c(-n4nc(C)cc4C)nc(C)nc3c2c1-c1ccc(Cl)cc1 8453628 GZNCJBZDPRQRAL-UHFFFAOYSA-N 461.978 6.182 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ccc(Br)cc1 8750317 ZXGZEPZSXOSIAV-GFCCVEGCSA-N 463.426 5.147 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)c2C)cc1 8754514 SBHTTYNQUBADGO-UHFFFAOYSA-N 486.659 5.163 0 40 JKAB Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc23)c1 8756757 KRKYYINQLOHHJH-GDLZYMKVSA-N 499.636 5.345 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc2nn(-c3ccc(F)cc3)nc2cc1C 8894763 JQSISLYHWPIFAV-UHFFFAOYSA-N 485.544 5.157 0 40 JKAB Cc1ccc(NCc2ccc(N3N=C(c4ccccc4)C(C)(C)[C@@H]3c3ccccc3)cc2)c(C)c1 9009906 XLEYFYFQMTYPJI-HKBQPEDESA-N 459.637 7.907 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)o1 9056824 BOLVZWQICQCMBI-QGZVFWFLSA-N 455.555 5.807 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1ccc(F)cc1 9119027 DWKNLJIMJSCTNM-UHFFFAOYSA-N 482.552 5.007 0 40 JKAB CCc1ccc(NC(=O)Cn2c(=O)c(CNc3ccc(C)cc3)cc3cc(OC)c(OC)cc32)cc1 9225171 XAEGIFRXINLPGS-UHFFFAOYSA-N 485.584 5.140 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 9308216 LFYYRGDHFYQDGX-UHFFFAOYSA-N 455.465 5.079 0 40 JKAB O=C(c1cccs1)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccco1 9334133 UJKHDZPIHXFJBO-OAQYLSRUSA-N 499.979 6.495 0 40 JKAB CCOc1ccc([C@H]2c3cccn3CCN2C(=S)Nc2ccc(Br)cc2)cc1 9391165 TUGJCYBMVDPUFH-NRFANRHFSA-N 456.409 5.451 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(OC)c2OC)cc1 9391317 UXWSCWLHFLXSAZ-XMMPIXPASA-N 491.584 5.102 0 40 JKAB COc1ccccc1[C@@H]1CC(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)=NN1C(C)=O 9419775 IIFNIYLYRXJJCG-DEOSSOPVSA-N 451.526 5.210 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)c4c[nH]c(C(=O)N5CCCC5)c4)c23)cc1 9459880 PUABCPPBZGXWHK-UHFFFAOYSA-N 462.600 5.206 0 40 JKAB CCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccco2)cc1 9541979 XANBKIPQZXWIMB-MUUNZHRXSA-N 498.590 7.131 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3c(C)nn(Cc4c(Cl)cccc4Cl)c3C)no2)c1 9597839 AKGKDOWIXWESAN-UHFFFAOYSA-N 471.344 5.771 0 40 JKAB CCCOc1ccc(/C=C(\Cl)c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)cc1OC 9670538 OQWKGZMBMSAYKZ-WJDWOHSUSA-N 464.374 5.978 0 40 JKAB C[C@@H](c1nnc(S[C@H](C)c2nnc(-c3cccs3)o2)n1-c1ccc(F)cc1)N1CCCCC1 9729200 YYHHPFBWSDYEKG-JKSUJKDBSA-N 484.626 5.918 0 40 JKAB O=C(C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)N1CCN(c2ccccc2F)CC1 9805406 SEMQSERPORJQTL-UHFFFAOYSA-N 473.592 5.179 0 40 JKAB COc1ccccc1C(=O)n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1 9847093 YFURLDBQDUJRLF-UHFFFAOYSA-N 482.371 5.506 0 40 JKAB O=S(=O)(c1ccc2ccccc2c1)N(c1ccccc1F)S(=O)(=O)c1cccc2ccccc12 9850416 CRNCJFUHJDKGQI-UHFFFAOYSA-N 491.565 5.716 0 40 JKAB CCc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(CC)cc3)c(=O)c3cc(Cl)ccc32)cc1 9856211 ZHWXECQGQPFVCC-UHFFFAOYSA-N 472.972 5.649 0 40 JKAB CC(C)c1ccccc1-n1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1cccnc1 9965783 MGVKJAQWRKADIS-UHFFFAOYSA-N 489.004 6.448 0 40 JKAB COCCN(C(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12)c1ccc(C(F)(F)F)cn1 10037759 OHUBZJVTQVQUGN-UHFFFAOYSA-N 481.474 5.617 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 10110473 WVCWFJACZSBFLT-UHFFFAOYSA-N 498.648 5.753 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(C(C)(C)C)cc1 10111970 CHDIBSPPDIKZEZ-GOSISDBHSA-N 485.049 5.954 0 40 JKAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCCCOC1CCCCC1 11356049 LBBZRFIKFYDCFS-QGZVFWFLSA-N 485.675 5.129 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1 11757733 MDUBGPJUBXQLID-UHFFFAOYSA-N 479.911 6.067 0 40 JKAB Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)Nc4cccc(C(F)(F)F)c4)sc3n2)cc1 12250020 CUBJVHGVCABVKD-UHFFFAOYSA-N 493.510 7.385 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2ccc(C(F)(F)F)cc2)s1 12492197 QOGLEEGJTUHFFB-SFHVURJKSA-N 492.485 6.161 0 40 JKAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](CCCC)NC(=O)OCc3ccccc3)c12 12662024 MAXWSXGBXBHWCQ-QFIPXVFZSA-N 479.573 5.835 0 40 JKAB biogenic COc1ccc(C(=O)N(Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC 12702053 DNELOOQLUAIGEV-SANMLTNESA-N 492.641 5.516 0 40 JKAB CCN(CC)CCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2F)nc2ccccc2c1=O 12777051 NLKZJYUPLLJQMR-INIZCTEOSA-N 491.032 5.040 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnnn2-c2cccc(C)c2C)cs1 12806138 JEYDTXHVIIFAHB-UHFFFAOYSA-N 450.593 5.021 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc(C)nc2sc(C)c(C)c12 13118074 LRXBCVUGXFAFBC-UHFFFAOYSA-N 473.649 5.259 0 40 JKAB CCN(C(=O)CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1C)c1ccccc1 13145723 IQXGWTBYHGTTLX-UHFFFAOYSA-N 493.636 6.151 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)[C@@H](c2nnnn2C(C)(C)C)C(C)C)cc1 13499066 IISFOIVAAPWBOI-AREMUKBSSA-N 486.664 5.594 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 13500226 IJZFVNWKCJASHN-DEOSSOPVSA-N 476.600 5.117 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500816 STCAEBOFZCCEOT-HHHXNRCGSA-N 484.648 5.790 0 40 JKAB CCOC(=O)c1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 13502423 QTULJILMQUDZJR-SANMLTNESA-N 485.584 5.095 0 40 JKAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(NCc4ccc(F)cc4Cl)c(Cl)c1=O)(C3)C2 13520228 NINIJFNJRWWWII-KCTCVGQSSA-N 480.367 5.072 0 40 JKAB COc1ccc(-n2c(/C=C/c3ccc(C)cc3)nc3ccc(I)cc3c2=O)cc1 13596611 WRKIUKNBIMAUAE-VGOFMYFVSA-N 494.332 5.478 0 40 JKAB Cc1ccc(NC(=O)c2nnc3c(-c4ccc(Br)cc4)c(C)nn3c2C)cc1C 13635794 PQHACTKVDAJRLM-UHFFFAOYSA-N 450.340 5.040 0 40 JKAB O=C(Nc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13683538 PAOJOVYKJUBAJV-GOSISDBHSA-N 477.413 5.327 0 40 JKAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(OCc2ccccc2Cl)cc1 13684784 GBEQAGRSNXJZSE-UHFFFAOYSA-N 462.977 6.234 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 13770604 INDXUKLVDYYLNI-ZEQRLZLVSA-N 471.536 5.143 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)n4c(S[C@@H](C)C(=O)Nc5ccccc5)nnc4c23)CO1 13804217 KTTSQNDSHIFZNS-ZAMGYDSWSA-N 499.687 5.422 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)[C@H](c3ccco3)C2)cc1 13930187 FCYNBYONCHPRGN-SFHVURJKSA-N 495.910 5.825 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(Br)cc1 14071257 ZQNGIDMADZYNLK-UHFFFAOYSA-N 486.222 5.765 0 40 JKAB CCCCc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 14269760 ZKVTYKDFRCCVSX-SDNWHVSQSA-N 473.425 7.122 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1cccc(Cl)c1 14275313 IIRNZUQYDVVIQB-UHFFFAOYSA-N 492.840 7.050 0 40 JKAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N2c4c(cccc43)[C@](C)(c3ccccc3)CC2(C)C)cc1 14671851 ACPYHQQOHWOFOU-VMPREFPWSA-N 484.621 5.463 0 40 JKAB COc1ccc(C(c2sc(=O)[nH]c2-c2ccccc2)c2sc(=O)[nH]c2-c2ccccc2)cc1 15022127 IVNSMVHKYZYMMX-UHFFFAOYSA-N 472.591 5.709 0 40 JKAB CCOc1ccc(N2C(=O)CN(c3ccc(C)c(C)c3)C(=O)[C@H]2/C(C)=C/c2ccccc2)cc1 15412917 NBYHPZMXUVYPOD-FUNDWSOLSA-N 454.570 5.554 0 40 JKAB Cc1cccc(CSc2ncc(Sc3ccccc3)c(C(=O)Nc3ccccc3F)n2)c1 15860637 XXILAFFKHPZFDE-UHFFFAOYSA-N 461.587 6.620 0 40 JKAB COc1cc(CNCc2ccccn2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16195613 SFZIPHMHSCBBOK-UHFFFAOYSA-N 482.205 6.028 0 40 JKAB Clc1ccc2ncc(-c3nnnn3-c3ccc(Br)cc3)c(-c3ccccc3)c2c1 16492493 GPSWFCIOJWLEBW-UHFFFAOYSA-N 462.738 5.960 0 40 JKAB COc1ccccc1NC(=O)Cn1nc(-c2ccc(Br)cc2)n(-c2ccccc2)c1=S 16769217 MQSJDHIAYBLYPM-UHFFFAOYSA-N 495.402 5.480 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccc(F)cc2)c1 16844435 ZBMZHUWUACAMPG-UHFFFAOYSA-N 490.585 5.233 0 40 JKAB COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc3S2)cc1OC 16959773 MRNWPAYFWWMNKA-QHCPKHFHSA-N 482.989 5.566 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Cc2cc(Cl)cc(Cl)c2O)c(Cc2ccc(C(C)C)cc2)c1 18194769 LKYFPLYTQCIWGG-UHFFFAOYSA-N 477.453 7.004 0 40 JKAB COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cccc(C(F)(F)F)c1 19690518 RAVQPFZZMHRJCO-UHFFFAOYSA-N 482.380 6.237 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2Cl)c(C)c1 20004532 SCOKGLKIUDSBES-OAQYLSRUSA-N 491.440 5.447 0 40 JKAB O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1ccc2c(c1)C(=O)c1ccccc1-2 20436238 CQUZYGNFUQRXPO-UHFFFAOYSA-N 463.577 6.383 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 20454451 CMFMGAGSJDFMLG-DEOSSOPVSA-N 481.061 7.399 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=N\c1cccc(C)c1 20617416 MYFZEJHYKVGLLB-WCTVFOPTSA-N 477.948 5.392 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2Cl)CC1 21124025 CWCADBFETQTOTJ-UHFFFAOYSA-N 490.456 6.155 0 40 JKAB CCOc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)cc1 21882564 BEBCKYGGFALJLZ-HNNXBMFYSA-N 453.608 5.106 0 40 JKAB O=C(NCc1ccccc1OC(F)(F)F)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 21975397 FIQHFWYSMYWJPW-UHFFFAOYSA-N 481.824 5.185 0 40 JKAB CCCn1nnnc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1 22111662 KSIITCLTNHVXQS-UHFFFAOYSA-N 480.794 5.089 0 40 JKAB S=c1[nH]ncn1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 22111797 PUDAOGBBHNEDGL-UHFFFAOYSA-N 460.184 5.333 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)c(Cl)c1 22532718 BLOZHFUVGDQZBY-UHFFFAOYSA-N 451.935 5.597 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc3ccccc23)c(C)cc1I 22567655 OKLTZWULBOVLTK-UHFFFAOYSA-N 460.340 5.188 0 40 JKAB CC(C)c1ccc(NC(=S)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 22576057 VEQIRKBBPGWBPZ-UHFFFAOYSA-N 465.613 6.192 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)COc2ccc(OC)cc2)cc1 22746090 VBGYENDQPJSBSP-UHFFFAOYSA-N 488.367 5.791 0 40 JKAB CCc1ccc(OCc2nnc(SCc3csc(Nc4ccccc4)n3)n2CC(C)C)cc1 23983204 WTGQIDHNYWLUNA-UHFFFAOYSA-N 479.675 6.568 0 40 JKAB Cc1nonc1COc1ccc(C(=O)Nc2nnc(SCc3cccc4ccccc34)s2)cc1 27795357 KZDHJALBAASZEZ-UHFFFAOYSA-N 489.582 5.506 0 40 JKAB CCOc1ccc([C@@H](CNC(=O)c2oc3cc(C)c(C)cc3c2C)c2c[nH]c3ccccc23)cc1OC 28287900 KXJQZMHPDGXATH-XMMPIXPASA-N 496.607 6.809 0 40 JKAB CCOc1cc(N(CC)CC)ccc1[C@@]1(c2c(C)n(CC)c3ccccc23)OC(=O)c2cccnc21 31362428 RCVMSMLWRJESQC-PMERELPUSA-N 483.612 6.072 0 40 JKAB COc1ccccc1OCCCCn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 31903645 BLLCYGKACCKUER-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB CCCCc1ccc2nc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)sc2c1 32118773 VCHJJTKLLRHSFB-UHFFFAOYSA-N 455.377 6.914 0 40 JKAB O=C(Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccc(-c2ccc(Br)cc2)o1 32126523 YRICNUGFLRPPKL-UHFFFAOYSA-N 484.375 5.408 0 40 JKAB CCN1C/C(=C\c2ccc(-c3ccccc3C(=O)OC)o2)c2nc3ccccc3c(C(=O)O)c2C1 32642197 NECBXKJOZXNSBX-SAPNQHFASA-N 468.509 5.356 0 40 JKAB Cc1cc(C)cc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)c1 33018423 JKIWJTGJDHFUSR-UHFFFAOYSA-N 480.590 6.427 0 40 JKAB O=C(c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12)N1CCN(c2ccccc2F)CC1 34703320 DBUKRAJZCCDUNO-UHFFFAOYSA-N 487.578 6.670 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3Cl)c(Br)c2)cc1 34837850 AUHBTESRJGRZFW-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB CCCCn1c([C@@H](CC)N(C)C)nn(CN2CCC[C@H]2c2cc(OC)ccc2OC)c1=S 37200206 RGMISIFYKJPALE-RTWAWAEBSA-N 461.676 5.039 0 40 JKAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 40032389 NVIDHXDMYRZLBN-JOCHJYFZSA-N 472.495 5.529 0 40 JKAB Cc1nc2nc(N3c4ccccc4C[C@@H]3C)[nH]c(=O)c2c(=S)n1-c1cc(Cl)cc(Cl)c1 40386939 VOBKAEWILCKJBQ-NSHDSACASA-N 470.385 5.536 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)N3CCc4ccccc43)n2-c2cccc(Cl)c2)cc1 44087258 QJWVFEMAGHVDCM-UHFFFAOYSA-N 476.001 5.883 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)c1C 54105775 JKTLYEFDYONJBZ-MUUNZHRXSA-N 499.655 6.668 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c3c(ccc12)CN(C1CCCCC1)CO3 55007566 PSSPKQPRJPHLDN-UHFFFAOYSA-N 464.587 5.815 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1 57424979 PBIKLFRSBLCPGQ-UHFFFAOYSA-N 467.591 5.500 0 40 JKAB Cc1ccc([C@@H](c2nnnn2C(C)(C)C)N(Cc2ccc(Cl)cc2)C[C@@H]2CCCO2)cc1 57614172 UAHCTATXPWTQIH-GOTSBHOMSA-N 454.018 5.161 0 40 JKAB CN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)NC1CCN(CC2CCCC2)CC1 58225126 COQQFQKUKOBQFV-UHFFFAOYSA-N 469.649 5.225 0 40 JKAB CCOC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC(=O)[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC(=O)OC)[C@@H]3C(=O)C[C@H]2C1 59763390 ZVEMQMLASDHXDY-RHYHNOGNSA-N 490.637 5.134 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)c(OC[C@H]2CCCO2)c1 60013210 SVFSEARVFXHBFJ-LJQANCHMSA-N 460.559 5.114 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1 67689417 CIAQJJZMKSRJIX-UHFFFAOYSA-N 478.017 5.952 0 40 JKAB COC(=O)C[C@H](c1ccc(Cl)cc1)c1oc(CSc2ccc(F)cc2F)cc(=O)c1O 96335888 RFDWHVLRPWAHMB-MRXNPFEDSA-N 466.889 5.264 0 40 JKAB COC(=O)c1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)ccc1Cl 100187234 AEFJZCWEAUHHPH-VCKVZLKQSA-N 495.962 5.550 0 40 JKAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)Nc3ccc4ccccc4c32)cc(OC)c1OC 100249543 JDDGPUYDQPTGIM-DEOSSOPVSA-N 465.505 6.209 0 40 JKAB COc1ccc(CCn2cnc3oc(-c4ccccc4)c(-c4ccccc4)c3c2=N)cc1OC 100311852 NJQFAIFREAVMDX-UHFFFAOYSA-N 451.526 5.703 0 40 JKAB CC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 100926698 ZBGIZDSLAAVNTK-UAPGQXJBSA-N 481.979 6.056 0 40 JKAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 101176079 GWYMEFLNMYFRLW-SDHSZQHLSA-N 456.542 5.044 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(O)=C2[C@H]1c1ccc(F)cc1 102788929 RALVWLJKPLNJAQ-KCWXNJEJSA-N 454.545 7.094 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc4ccccc34)cc2)c1 108109920 NFAYUHOLCVRZSR-UHFFFAOYSA-N 460.555 5.275 0 40 JKAB CC(=O)O[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]12C 123198810 LLIVSJLEUZJHPB-WBNPWMPRSA-N 497.470 5.225 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 138856244 XKWLUZCTYCUKLM-UHFFFAOYSA-N 491.341 5.468 0 40 JKAB Cc1ccc(C)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)c1 139027458 OLPPUVYQOAQDTF-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O)Nc1ccccc1 214630775 QVGFDTBANDAXIY-HYARGMPZSA-N 462.502 5.080 0 40 JKAB C[C@@H](Oc1cccc2ccccc12)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 216392685 KDTYJFMUOWGMPK-HXUWFJFHSA-N 466.581 6.796 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 222557385 XCMFFJCEXJBMGF-NRFANRHFSA-N 467.462 5.808 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222785888 YAZSZLYPZRCTOT-IBGZPJMESA-N 461.071 5.522 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222986541 ASBASPAGXFRSCB-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223070884 CBQXFJHZYKFRNA-HXUWFJFHSA-N 493.445 5.525 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)cc1 223475299 DJYFHLZAPAATNC-LOSJGSFVSA-N 456.571 5.308 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(F)cccc1Cl 223482577 CEGZKZRKRXNPQZ-JIPXPUAJSA-N 495.038 5.885 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 223644602 JIYJWJZHPHAPSZ-LJAQVGFWSA-N 470.657 6.241 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 223711711 HTSPIBGBDBYOJX-AMGIVPHBSA-N 492.660 5.781 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1C 223963312 QINWJBUWHFHMHW-GOSISDBHSA-N 477.432 5.465 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 224107547 GSWPCKODSPDBJD-MUUNZHRXSA-N 488.697 5.703 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224240668 PSEDZRFCSBOOLB-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 224242061 JVQUMEXWKBFVKQ-VWLOTQADSA-N 482.983 5.024 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 224285875 MUNFCJZJDDZVQG-DEOSSOPVSA-N 473.082 5.997 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 224322623 JURJSQOZUCDEDN-JOCHJYFZSA-N 463.405 5.238 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224477258 VTKXTDVJTHNEFS-DHIUTWEWSA-N 475.957 5.870 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1cc(C)cc(C)c1 224537948 PPLMLFQRMCZXOE-UHFFFAOYSA-N 477.910 7.206 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)Cc1c(F)cccc1Cl 224762580 GPHDRNYOCVORPJ-HNNXBMFYSA-N 495.820 5.260 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)cc1Cl 224777930 KQCWFRQVLVYPKP-UHFFFAOYSA-N 470.978 5.733 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 224833683 DJHADBNQDFUKBS-HSZRJFAPSA-N 479.448 5.732 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224892425 NWALGDUKJMNZBD-HHHXNRCGSA-N 493.047 5.500 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c(C)c1 224901161 ODYBHFNCPVLQEF-SANMLTNESA-N 493.047 5.500 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 224911439 KJKOKZJCTCAEON-HSZRJFAPSA-N 477.070 5.161 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 225252250 AFWAOIRESYAGTA-QFIPXVFZSA-N 459.030 5.350 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 225278572 LPIBNDFABOCJSJ-RTBURBONSA-N 485.455 6.411 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)c1 225657086 ANQCKGQDIGDUTE-SVBPBHIXSA-N 481.625 5.182 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225669653 VGGCUSYLUWNMBY-GOSISDBHSA-N 465.421 5.342 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)N[C@@H](C)CC)cc1 225718017 JSAKCWMFAUQNKL-MHECFPHRSA-N 477.476 6.211 0 40 JKAB FC(F)(F)c1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)cc1 225825799 WVUOMVUUSJGIOB-UHFFFAOYSA-N 457.275 5.005 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225919584 AEAGPVNNTUAWSU-HOTGVXAUSA-N 489.567 5.724 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NC3CCCCCC3)n2)C1 226010640 MHKIKKZZBNMHIW-BGYRXZFFSA-N 458.720 5.349 0 40 JKAB Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)c(Br)c1 227148152 AIPCXAKOXHWCFU-JXMROGBWSA-N 462.141 5.706 0 40 JKAB O[C@@H]1[C@H](NCc2ccccc2)CC[C@H]1N(CCc1c[nH]c2ccccc12)Cc1ccccc1F 257247611 IZTBHVFSMKYLMN-MPFGFTFXSA-N 457.593 5.033 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3)C2)cc1NCc1ccncc1 257254825 KEVQBGRYKSFQFM-HSZRJFAPSA-N 469.564 5.551 0 40 JKAB Cn1cc(CN(CCc2ccccc2)C(=O)COc2ccc(Cl)cc2C(=O)O)c2ccccc21 257282924 OVWZIRLEFNMVDN-UHFFFAOYSA-N 476.960 5.180 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1 257296015 RAVSHSCFZKNBEQ-QFIPXVFZSA-N 468.532 5.414 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cc(-c4cccc(OC)c4)no3)o2)c1 257312220 UMXQYIJETDNSMY-DEOSSOPVSA-N 473.529 5.305 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)c4ccc(Cl)cc4)C3=O)cc2)cc1 408532278 NTOFPGPCFKPPGP-UCQKPKSFSA-N 480.010 6.719 0 40 JKAB CSc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)c1 408541872 GIPARIROADLWPG-UHFFFAOYSA-N 481.046 5.964 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2Cl)c1 408543891 FWPBVNGFCDQPGU-UHFFFAOYSA-N 467.056 5.245 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 408546265 DGIJREUGINNUDH-MUUNZHRXSA-N 484.577 5.885 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1NC(=O)c1ccccc1 408561873 WIQUPUSBSZPZIG-UHFFFAOYSA-N 464.465 5.157 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)ccc1OCc1cccc(Cl)c1 408609168 LXJCEHVXYBPWAA-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCc1ccccc1Cl 408635678 HAYZARYOTDFDHF-UHFFFAOYSA-N 499.803 5.143 0 40 JKAB O=C(CSc1nc2ccccc2o1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408638893 UUELAARLPLDVHW-UHFFFAOYSA-N 463.584 5.751 0 40 JKAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 408644526 GJRLYJLUUGTMPF-NSHDSACASA-N 475.166 5.268 0 40 JKAB Cc1cc(NC(=O)COC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)c2ccccc2)cc(C)c1Br 408667295 VIADPSWGNXDDNZ-HXHBTQRASA-N 484.390 5.093 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)c1 408680338 RFYHTQZHPLLCES-SFHVURJKSA-N 472.994 5.472 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(Cl)cc2)cc1C 408696249 YPPBDQLLACYTDK-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Cl)c(Cl)c3)n2)c1C 408698957 QIFHLCZPMDCOMQ-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4cccc(C)c4)c(OC)c3)S2)cc1 408778969 NTNABHPTBPFDBG-BIWBSIMWSA-N 460.599 5.745 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\S[C](Nc2cc(Cl)ccc2OC)NC1=O 408803056 KUKUUKFEIBQNMK-UHFFFAOYSA-N 453.971 6.054 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc(Br)ccc3OC(=O)c3ccccc3)C(=O)O2)cc1 408849560 ZHWBVPGKEWXHTC-XSFVSMFZSA-N 478.298 5.021 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 408973207 XMQDDBWWNWDKFK-UHFFFAOYSA-N 480.606 6.445 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc(Br)c1OCC 409058595 TVAKIUNDWVYSFV-PDGQHHTCSA-N 478.364 5.496 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1CC(C)C 409092837 ZPOJLUBNNSBCAI-UHFFFAOYSA-N 473.440 5.711 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nnc2-c2ccncc2)c1 409096995 FQHQOEAIYWOELS-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 409107864 XGEZDCSMGBCBFT-UHFFFAOYSA-N 499.423 5.904 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)c(Br)c2)c2ccccc21 409114264 GLWKKCAICKPHRK-XKZIYDEJSA-N 480.377 6.710 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409120055 UPXQTRIKCTYJLM-UHFFFAOYSA-N 484.046 6.092 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 409124160 HALCGNXGGGMBQT-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB Cc1s/c(=N\C(=O)c2ccc(Br)cc2)n(C)c1-c1ccc(Br)cc1 409205358 PXFGQZFYNZLHGJ-UZYVYHOESA-N 466.198 5.328 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)N2CCC(Cc3ccccc3)CC2)cc1)c1ccccc1 409229693 SXZQPLLHYQHNAC-QHCPKHFHSA-N 490.669 5.140 0 40 JKAB CC1=C(C(N)=O)[C@H](c2cccc(Cl)c2Cl)N2C(c3ccc(-c4ccccc4)cc3)=CSC2=N1 409337395 TVOFYSFBSGCLDB-DEOSSOPVSA-N 492.431 6.878 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O 409349970 VKBCTTMVIGDVNZ-IWIPYMOSSA-N 474.582 5.920 0 40 JKAB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)c2ccccc2)C1=O 409359856 YLVJDTAGMFHKCX-LGJNPRDNSA-N 487.621 6.082 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)F)n3ncc(C(=O)NCc4cccc(C(F)(F)F)c4)c3N2)cc1 900627 ZNHLHKRILYRFOA-MOPGFXCFSA-N 464.438 5.503 0 40 JKAB COc1ccc(CCNC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 901253 MQXTVQSRMIQKGB-OAHLLOKOSA-N 461.509 5.011 0 40 JKAB biogenic COc1ccc2cc(C)c3nnc(SCC(=O)N4c5ccccc5Sc5ccccc54)n3c2c1 928464 SVRIEMRXCQZGHR-UHFFFAOYSA-N 484.606 6.121 0 40 JKAB O=C(OCC(=O)c1cccc2ccccc12)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1)C2=O 992777 LZWHGXFHCVGLNU-UHFFFAOYSA-N 469.880 5.334 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21 1320450 BFCNACCSQYNOKI-RUZDIDTESA-N 498.442 5.950 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(C)cc3)C(=O)Nc3ccccc3OC)c(=O)[nH]c2c1 1327545 WHUMFCZLSMVASJ-UHFFFAOYSA-N 457.530 5.088 0 40 JKAB COc1ccc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)n2C2CCCC2)c(OC)c1 1340085 PVLPFGPUWCGJHX-UHFFFAOYSA-N 472.010 6.067 0 40 JKAB CC(=O)Nc1cccc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCCC4)c1 1378873 IPFDTBBWPXKQHD-UHFFFAOYSA-N 454.621 5.383 0 40 JKAB O=c1c(Oc2ccccc2Cl)coc2cc(OCc3ccc(Br)cc3)ccc12 1775180 ZEDOKCDFHUDMDN-UHFFFAOYSA-N 457.707 6.580 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(C)cc4C)ccc3Cl)nc2c1 1858282 FCFDKSBSWODJCP-UHFFFAOYSA-N 463.990 6.454 0 40 JKAB CCOc1cccc(-c2cc(C(=O)Nc3nc4ccc(OCC)cc4s3)c3ccccc3n2)c1 2088445 YUANUWJXUIEFBU-UHFFFAOYSA-N 469.566 6.561 0 40 JKAB CSc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 2282732 HRMORVRGQHKXES-HYARGMPZSA-N 470.516 6.145 0 40 JKAB Cc1cccc(NC(=O)c2c(N)n(-c3cc(Cl)cc(Cl)c3)c3nc4ccccc4nc23)c1 2304566 BEWBMXZHCBGLJR-UHFFFAOYSA-N 462.340 6.023 0 40 JKAB CCCCCOC(=O)c1c(N)n(-c2ccc(Br)c(C)c2)c2nc3ccccc3nc12 2344971 SOLRXYULYZJJDX-UHFFFAOYSA-N 467.367 5.574 0 40 JKAB O=C(N[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O)OCc1ccccc1 2382529 FMPXLSZJACGNOR-NRFANRHFSA-N 454.313 5.035 0 40 JKAB in-vitro COc1ccc([C@H]2C[C@H](c3ccccc3)n3nc(NC(=O)/C=C/c4ccccc4OC)nc3N2)cc1 2401942 VRZMYFWIOHBALN-XTLGIXFUSA-N 481.556 5.094 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)Nc1ccc(Cl)c(C(F)(F)F)c1 2422082 MXTVRTVRAMPAHK-UHFFFAOYSA-N 493.898 5.384 0 40 JKAB CC(C)Sc1nc(SCC(=O)Nc2cccc(Cl)c2)c2c3c(sc2n1)COC(C)(C)C3 2439739 KKENCJDKLGAHLS-UHFFFAOYSA-N 494.107 6.427 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)cc1 2443489 QVFQXJWFVCDDJJ-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1 2446586 GUXRNQCIXCMVIV-UHFFFAOYSA-N 460.559 5.400 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1C 2447061 CYQSJVDWVITVEA-UHFFFAOYSA-N 495.830 5.332 0 40 JKAB O=C(c1cc(S(=O)(=O)Nc2ccccc2)c2ccccc2c1O)N(c1ccccc1)c1ccccc1 2505885 SCQALXDTYPWHNP-UHFFFAOYSA-N 494.572 6.325 0 40 JKAB COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C)c3)c2)cc1Cl 2630691 WDUOXUIEKZKYCQ-UHFFFAOYSA-N 495.384 5.372 0 40 JKAB CCc1ccc(Nc2nnc(S[C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)s2)cc1 2652139 ZHIXVQCHSYPLHP-DEOSSOPVSA-N 470.623 7.042 0 40 JKAB CCO[P@](=O)(c1ccccc1)[C@@H](NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 3200385 OYPMNMUIJNWYSA-AKJBCIBTSA-N 455.105 5.406 0 40 JKAB CCOC(=O)c1c(C)n(CCc2ccccc2)c2ccc(OCC(=O)Nc3cccc(OC)c3)cc12 3246577 XFRUUJLQGJMNHG-UHFFFAOYSA-N 486.568 5.395 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)N3CCCc4ccccc43)c3ccccc3n2)cc1OC 3250170 JTRZKURMMFPRNF-UHFFFAOYSA-N 482.536 5.055 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)cc1 3288409 FSSJHXGAKCHEDK-UHFFFAOYSA-N 472.372 5.918 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc12 3368615 RYHXRQYTJCEIPX-UHFFFAOYSA-N 465.527 5.476 0 40 JKAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N32)cc1 3882120 USWCTGIYKDAKAX-AHWVRZQESA-N 479.536 5.472 0 40 JKAB biogenic O=C(Nc1cccc(F)c1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(OC(F)(F)F)cc3)c(=O)n1C2 5414996 WIEDMYWTRYRURO-DOTOQJQBSA-N 487.453 5.204 0 40 JKAB biogenic,in-vitro CC(=S)N/C=C(/c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl 5854962 QURFEWOXTCETAN-IUXPMGMMSA-N 469.242 6.151 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 6271389 DGPDLHVHLXWXGT-CMJOXMDJSA-N 467.518 5.010 0 40 JKAB biogenic CCOc1ccc(-c2nc3cc(NC(=O)c4ccc(OC)c(Br)c4)ccc3o2)cc1 6601780 QOKBTIFDTAUUDH-UHFFFAOYSA-N 467.319 5.917 0 40 JKAB CCC(=O)Nc1ccc2nc(SCc3ccc(C(=O)Nc4ccc(C(C)=O)cc4)cc3)sc2c1 8438273 SDQXSBJBTDONQN-UHFFFAOYSA-N 489.622 6.392 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)cc(C)c4c(=O)c3[C@H]2c2ccccc2F)cc1OC 8612877 MCEWGXKMOYJNDQ-AREMUKBSSA-N 487.527 5.354 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 8695079 UMOCMHBGXUBEBI-UHFFFAOYSA-N 466.950 5.027 0 40 JKAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CSc1nnc2sc3ccccc3n12 8746924 DQBZBXLLFBHFIO-UHFFFAOYSA-N 460.606 5.036 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3c(C)cccc3C)CC2=O)cc1 8752366 PDANLFOFFDXZOX-QHCPKHFHSA-N 483.612 6.041 0 40 JKAB Cc1ccc(C)c(OCCCn2c([C@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)c1 8754896 AQRDBZKJYPLIQN-NRFANRHFSA-N 474.004 6.296 0 40 JKAB Cc1cccc(C)c1OCCCn1c([C@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21 8754907 VXGXSLGNCIWWKO-NRFANRHFSA-N 474.004 6.296 0 40 JKAB COC(=O)c1c(C(C)(C)C)oc2cc(C)c(NS(=O)(=O)c3ccc(Br)cc3)cc12 8870303 HNCPGDZPTRCECL-UHFFFAOYSA-N 480.380 5.389 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2c(C)cccc2C)CC1=O 8871334 XKHZUEZSAICTPG-QHCPKHFHSA-N 483.612 6.041 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccc(Cl)cc3)CC2=O)cc1 8871433 TVVKMXADIIPOPO-LJQANCHMSA-N 475.976 5.688 0 40 JKAB COc1ccc(N2C(=O)[C@@H](CSc3ccc(Br)cc3)[C@@H]2c2ccccc2)cc1 8888266 HYYCRDQVBZMYOM-VXKWHMMOSA-N 454.389 5.954 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)N1c2ccccc2Sc2ccccc21 9056663 BWFPZPFTXAVFBB-UHFFFAOYSA-N 496.411 6.421 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(CC)ccc4o3)c(O)c2)cc1 9064881 OIFXBTLBCJZKTO-UHFFFAOYSA-N 461.543 5.288 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(Cl)c1)N(c1nnc(CC(C)C)s1)C3=O 9158085 DZLBWQOYURSELI-NRFANRHFSA-N 479.989 5.863 0 40 JKAB COc1ccc(-c2cc(NC(=O)CSc3nnc(C)n3-c3ccc(C)cc3)ccc2OC)cc1 9207513 WFSYHASHSLVCAW-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3nc4ccccc4n32)cc1OC 9291416 KWUZFLRWASCZCL-TZIWHRDSSA-N 464.363 5.962 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(C)ccc2O[C@@H]3c2ccc(SC)cc2)cc1OC 9291732 SZHLKRQEEWPADB-RRPNLBNLSA-N 498.608 5.538 0 40 JKAB O=C(NCCn1cc(SCc2ccc(Cl)cc2)c2ccccc21)c1ccc(Cl)cc1Cl 9391952 UXUCVJXGWGYUDO-UHFFFAOYSA-N 489.855 7.324 0 40 JKAB COc1ccccc1Oc1c(-c2ccc(OCc3ccc(Br)cc3)cc2O)n[nH]c1C 9409664 HZQJUIMFYDYDHO-UHFFFAOYSA-N 481.346 6.233 0 40 JKAB COc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)c(OC)cc1Cl 9410715 KAPJVPVWKDEAGO-SJCJKPOMSA-N 470.835 5.059 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)NCCCc1ccccc1 9464790 SQRNMHZDRFKHQL-UHFFFAOYSA-N 498.439 5.477 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9488546 URFKZYPMJCJLKQ-OAQYLSRUSA-N 450.878 5.200 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 9535818 DPBQLMGYGZFTAM-OAQYLSRUSA-N 454.571 5.117 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)Sc3nnc(COc4ccccc4Cl)n3C3CC3)o2)cc1 9581058 FIJCSYIMPWHQPB-CQSZACIVSA-N 483.981 5.757 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)n1-c1ccc(Cl)cc1 9632406 AWNUHKXVZDPQQN-IRXDYDNUSA-N 471.026 5.478 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccc(Cl)cc2Cl)c1 9638559 OEFQSCYELZCKKZ-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB Cc1nc(-c2ccc(CCNC(=O)c3c(C)nn(Cc4ccccc4)c3Cl)cc2)cs1 9788814 LMWKYGMEXHRVSV-UHFFFAOYSA-N 450.995 5.298 0 40 JKAB CSc1ccccc1NC(=O)[C@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 9881584 JGBLHYMZSGTIJI-KRWDZBQOSA-N 485.654 5.234 0 40 JKAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 9907111 ZUKFYLWAFKTGML-AREMUKBSSA-N 481.556 5.102 0 40 JKAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1cccc(C)c1 9934696 ONWUTAUXWVJFNQ-AREMUKBSSA-N 481.556 5.102 0 40 JKAB C[C@@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)c1ccc2ccccc2c1 9952317 BHLDRCLQXXSHMO-HZPDHXFCSA-N 451.523 5.471 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(F)ccc3F)n2C2CCCCC2)cc1OC 9983750 ICURZHCEWCWCPL-UHFFFAOYSA-N 488.560 5.477 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(OCc5ccccc5)cc4)c3)nn12 10010238 BNSQWWFNPLAPBL-UHFFFAOYSA-N 485.569 5.255 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)cc1C 10111805 ASYALLHYOLGJDT-QFIPXVFZSA-N 478.658 5.674 0 40 JKAB CSc1cccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)c1 10359925 DCIVWMPILDIKQM-UHFFFAOYSA-N 495.453 5.934 0 40 JKAB CCc1ccc(-n2ccc(=O)c(C(=O)Nc3c(C(=O)c4ccccc4)oc4ccccc34)n2)cc1 11917351 FRXMAHAADGKAML-UHFFFAOYSA-N 463.493 5.024 0 40 JKAB CCn1c(C)cc(C(=O)COC(=O)c2cc(OC)c(OC)cc2NC(=O)c2ccccc2Cl)c1C 12174864 UPCUTJHHVRIAJK-UHFFFAOYSA-N 498.963 5.087 0 40 JKAB Cc1ccc(N2CCN(c3ccc(C)cc3)C23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1 12447799 LURMLFSVJCFIME-UHFFFAOYSA-N 494.038 6.683 0 40 JKAB CCCCc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2cccnc2)cc1 12474076 CCLNMEQPSSJBSS-UHFFFAOYSA-N 478.021 6.056 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCc2ccccc2C)C(=O)c2ccco2)cc1 12478686 MDWAPEIVLWRVKI-MHZLTWQESA-N 474.601 5.472 0 40 JKAB Cc1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 12481792 NHEQGTJYJYTSLX-GCUVURNUSA-N 470.532 6.769 0 40 JKAB CCCc1noc([C@@H](C)Sc2nnc(COc3ccc(OC)cc3)n2-c2ccccc2)n1 12528146 FJLKPZRLYUZPBT-MRXNPFEDSA-N 451.552 5.044 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccco1)N(Cc1ccccc1)Cc1ccccc1 12784633 RYISFOWXMSFGGH-UHFFFAOYSA-N 458.587 5.118 0 40 JKAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CNC(=O)c1ccc(Cl)cc1Cl 12790612 IQEWVTIAUWCOAG-UHFFFAOYSA-N 451.737 5.295 0 40 JKAB Cc1noc(C)c1CSc1ncccc1C(=O)NCCC(c1ccccc1)c1ccccc1 12793337 NAAWCBDZBGQDFA-UHFFFAOYSA-N 457.599 5.931 0 40 JKAB CN(C)[C@@H](CNC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1ccccc1Cl 12801585 WEZPFTRPNMHLNG-RPWUZVMVSA-N 484.427 5.274 0 40 JKAB Cc1cc(C)c2c(-c3oc4ccccc4c3NC(=O)c3ccc4c(c3)OCO4)cc(=O)oc2c1 12894127 DVRFFPYPPVHFPM-UHFFFAOYSA-N 453.450 5.804 0 40 JKAB biogenic O=C(Nc1ccc(C[S@@](=O)c2cccc(C(F)(F)F)c2)cc1)c1cccc(C(F)(F)F)c1 12956652 GYMMAWWRKPFKHN-YTTGMZPUSA-N 471.422 6.284 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1 13148946 GRNRRNXBSISTLP-UHFFFAOYSA-N 492.000 6.089 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 13497669 XTUFAEYONNMQMI-XMMPIXPASA-N 466.628 5.388 0 40 JKAB COC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1 13498302 DKNHIAUGPZNIKU-SANMLTNESA-N 490.625 5.219 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498443 JEBAJEOORQMBGZ-MUUNZHRXSA-N 498.675 5.982 0 40 JKAB C[C@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13668349 PEODVRUIEARORR-INIZCTEOSA-N 485.477 5.715 0 40 JKAB CC[C@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714518 HPJVBUSRIXYIOY-HSZRJFAPSA-N 489.062 5.816 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc(OC(C)C)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 13800287 ULFMGISRWJGIFD-RSXGOPAZSA-N 477.402 6.787 0 40 JKAB O=C1OC(c2ccccc2F)=N/C1=C\c1ccc(OCc2ccc(Br)cc2)cc1 13928157 YQIXBRDFGHHDFC-BKUYFWCQSA-N 452.279 5.512 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2Cc2ccc(F)cc2)c1 13942490 ZJQOAVUFTVSGQA-LJAQVGFWSA-N 462.524 6.728 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCCCC2)c1 13943888 KDBBMMDQSJMMNH-LJAQVGFWSA-N 479.580 5.401 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1Cc1cccc2ccccc12 14132648 MWLOBQAVSLAQFJ-OEAKJJBVSA-N 479.479 7.355 0 40 JKAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1)c1nnc(-c2cccs2)o1 14241424 YLPBJONHDOBWND-ZDUSSCGKSA-N 473.023 6.520 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1 14273942 MLVPOMOJJTZGAK-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB CC1=Nc2c(c(C)nn2-c2cccc(F)c2)[C@@H](c2ccc(OCc3ccccc3Cl)cc2)S1 15106500 LMIMZKXGAOQNBA-RUZDIDTESA-N 477.992 7.438 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-n1cccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 15882535 QLWZOQNEXGQUSN-UHFFFAOYSA-N 483.928 5.523 0 40 JKAB CC(C)c1ccc(C(=O)[C@H](C)Sc2nnc(CN3CCCC3)n2Cc2ccccc2)c(C(C)C)c1 16045144 YRMOOGHCKDSECL-QFIPXVFZSA-N 490.717 6.533 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cccc2c(Br)cccc12 16525613 YXZXVGQCEIYHBK-UHFFFAOYSA-N 470.322 6.628 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc5ccccc5o4)c3)nc2c1 16611069 OAEULJJTRTXYKM-INIZCTEOSA-N 469.566 6.881 0 40 JKAB O=C(Nc1ccc2ccccc2c1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1Cl 16886918 RCQAVPRBQZJXMD-CFRMEGHHSA-N 495.793 7.210 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2C)cc1C 16955605 IDXJBHYJQIYMDV-UHFFFAOYSA-N 497.418 5.862 0 40 JKAB c1ccc(/N=c2\ncc3nc(-c4ccccc4)c(-c4ccccc4)n(-c4ccccc4)c-3n2)cc1 17012992 IEDIWGYXCWASCB-NHQGMKOOSA-N 451.533 6.334 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(OC)cc3)c2-c2nc3ccccc3s2)C1 17297196 XGKFQOPWFNVWPV-UHFFFAOYSA-N 493.610 5.800 0 40 JKAB FC(F)(F)c1ccccc1/C=C/C1=NN(c2ccccc2)[C@@H](c2ccccc2C(F)(F)F)C1 17542677 RIGWXFFSMKKIQB-WOOPDLCSSA-N 460.421 7.745 0 40 JKAB CC(C)(C)c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(C(C)(C)C)c1 19877214 YOWCUMSXXLHFRR-UHFFFAOYSA-N 468.685 6.829 0 40 JKAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1cccc(-c2ccc(CO)o2)c1 20144497 RLCFPTPNDZTMNJ-UHFFFAOYSA-N 495.167 5.290 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)cc1 20412055 DDVGJFGOASCVJL-UHFFFAOYSA-N 461.543 5.201 0 40 JKAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc(C)cc1 20451661 SCBYXJXGDPIEKW-JOCHJYFZSA-N 483.461 5.111 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2cc(Cl)ccc2C)cc1 20487343 KDJPDCQRLFITGE-GOSISDBHSA-N 474.985 5.169 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc5c(Cl)cccc45)cc3)CC2)cc1 20529128 GCTRCUDSMIIVGJ-UHFFFAOYSA-N 498.026 6.270 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1ccc(-c2ccc(F)c(Cl)c2)o1 20611613 UYQUASOHXRQAEL-UHFFFAOYSA-N 479.733 5.591 0 40 JKAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCCC(C)C)c(OC)c2)n2c(nc3ccccc32)N1 20633307 VLRJAOJMLQVLJW-AREMUKBSSA-N 477.605 6.102 0 40 JKAB CCCn1nnnc1NCc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1 22111678 VMQKSALCNXQWEM-UHFFFAOYSA-N 480.794 5.089 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)c2ccccc2)cc1 22430082 ALBWFOSKYMTXAL-LJAQVGFWSA-N 484.621 5.405 0 40 JKAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 22531040 IZAGAXWLZRJIHM-RUZDIDTESA-N 474.582 5.745 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cccc5ccccc45)cc3n2)cc1 22537044 MGZFKZIVEGUWBI-UHFFFAOYSA-N 454.961 6.822 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3cc(C)c(C)cc3C)c(C)c2)cc1 22537193 OOBJGSRYHDIRTM-JOCHJYFZSA-N 480.630 5.286 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C)cc1I 22576632 FJURPAOCTXYXMC-UHFFFAOYSA-N 466.388 5.332 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)NCc2ccccn2)cc1C 23126951 ZDWVCCHHQHMLQQ-UHFFFAOYSA-N 491.638 5.182 0 40 JKAB COc1ccccc1NC(=O)c1ccc(N[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1 24924009 QXKQIRJDIVYNCL-HXUWFJFHSA-N 465.553 6.054 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)c1cc(OC)ccc1OC 25387765 PGGXYAMTMFKDNN-UHFFFAOYSA-N 487.597 5.569 0 40 JKAB Cc1cc(NC(=O)c2ccc(Br)cc2)c(C(C)C)c(S(=O)(=O)c2ccccc2)c1O 26786953 NIAXAZZYOAIIGI-UHFFFAOYSA-N 488.403 5.672 0 40 JKAB Cc1cc(C)cc(OCCn2c([C@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)nc3ccccc32)c1 27792742 NTWJXOYMGOJCNQ-QHCPKHFHSA-N 453.586 5.869 0 40 JKAB CCc1cccc(Nc2nnc(SCc3ccc(C(C)(C)C)cc3)n(-n3cccc3)c2=O)c1 28535338 XHYKKWUFPZCCET-UHFFFAOYSA-N 459.619 5.647 0 40 JKAB CC(=O)Nc1cccc([C@H](C)NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1 31308980 ISEHHHMZXRSECK-SFHVURJKSA-N 472.976 5.571 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)c3cc(Br)ccc3OC)sc2c1 32118691 DKYHBZQYHZPLEX-UHFFFAOYSA-N 478.437 5.537 0 40 JKAB O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 32502386 ZMEDJTWCNATKBG-UHFFFAOYSA-N 455.889 6.770 0 40 JKAB CN(Cc1nnc(-c2ccccc2)o1)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 32679662 UJGLYJKINPABIT-UHFFFAOYSA-N 455.949 5.875 0 40 JKAB COc1ccccc1Nc1sc(C(=O)c2ccc(C)cc2)c(N)c1S(=O)(=O)c1ccc(C)cc1 33058346 VCMUMHAYMFARMS-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)Nc1ccccc1Cl 33533379 LOQAXXDWPFKNAV-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB COc1cc(C(=S)N2CCCCC2)cc(Br)c1OC(=O)c1cccc2ccccc12 34965810 GEILPYYTNDMYMK-UHFFFAOYSA-N 484.415 5.992 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)Nc1cccc(Cl)c1 35399945 BNGUYTISZSYFTN-UHFFFAOYSA-N 456.933 5.000 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3cn(Cc4c(F)cccc4Cl)c4ccccc34)NC2=S)cc1C 39556708 XYVQBQBASUJTLP-CFRMEGHHSA-N 490.003 6.361 0 40 JKAB Cc1ccccc1-c1noc(-c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4C)C3)cc2)n1 46018693 VJDLLQUQDCQSSJ-HXUWFJFHSA-N 452.514 5.012 0 40 JKAB CCc1cccc(NC(=O)c2cn(Cc3ccc(NC(=O)CCc4ccc(OC)cc4)cc3)cn2)c1 49422084 JNJQGAXAOGBAOX-UHFFFAOYSA-N 482.584 5.326 0 40 JKAB Clc1ccc(CN2CCN(c3nc(-c4ccccc4)nc4c3oc3ccccc34)CC2)cc1 57099781 HSZOOGZHFLDARP-UHFFFAOYSA-N 454.961 6.019 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)o2)c1 59179552 XKHMGKXILUJWCU-UHFFFAOYSA-N 466.390 6.118 0 40 JKAB CCCCCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(Br)cc2)cc1 59483201 IQRJMBNBCGHAJK-DEOSSOPVSA-N 465.391 6.789 0 40 JKAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1 62625943 TXPSCYBQJHNQNN-RLWLMLJZSA-N 499.533 5.148 0 40 JKAB COc1cccc(-c2csc3ncc(C(=O)N(Cc4ccccc4)Cc4ccccc4)c(=O)n23)c1 64787957 GNHJSVXRAOKJEO-UHFFFAOYSA-N 481.577 5.274 0 40 JKAB COc1cc(OC)c(NC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)cc1Cl 67289875 FYTIDEIHHWRWOI-UHFFFAOYSA-N 482.993 5.415 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3cc(F)ccc3Cl)nc3ccsc3c2=O)cc1C 67690018 CYEOXYQIRCPFAE-UHFFFAOYSA-N 488.009 5.646 0 40 JKAB CCN(CC)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1 89969105 CCTYFKHJKWIDDZ-UHFFFAOYSA-N 483.568 5.552 0 40 JKAB O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCSC[C@@H]1CN1CCCCC1 90701418 WFPJXUZMILSUMY-KRWDZBQOSA-N 454.480 5.158 0 40 JKAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2 100908676 TYWZRLHHHOWDNX-IRFCIJBXSA-N 492.366 5.097 0 40 JKAB CCOc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(C)=O)ccc1OC(C)=O 102862453 OMYMVHDPKJXUBT-AREMUKBSSA-N 462.546 5.823 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1Cc1ccc(F)cc1 106689658 JOMUQMWGPPKRNA-CFRMEGHHSA-N 476.960 6.719 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1OCC 106741669 QVGLEXYDDKKDHS-BKUYFWCQSA-N 463.958 6.293 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@H]3C[C@H]4CC[C@H]3C4)ccc2N2CCCCC2)cc1 108886634 FTDNBAPYDSAPNP-PCCBWWKXSA-N 497.661 5.251 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCC(=O)NC3CCCCCCCCCCC3)ccc21 199426076 DFKXHGGNBYIVFI-UHFFFAOYSA-N 475.677 7.323 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1Cc1c(Cl)cccc1Cl 214701010 IZQMKGRRLCQKHR-VXLYETTFSA-N 464.757 7.143 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3cccc(CN4CCOCC4)c3)c2)cc1 216446203 ZPJRABUQASWDGL-UHFFFAOYSA-N 456.586 5.300 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222587417 PPKHCUGTTAPAAH-HHHXNRCGSA-N 460.593 5.089 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223031091 NCVXVRZHSDIFNS-MUUNZHRXSA-N 490.669 5.645 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1cccc2ccccc12 223266609 JXLAHFXMNHZPBV-PMERELPUSA-N 478.636 5.857 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223302986 IKWROCBSRPSFBZ-OUTSHDOLSA-N 470.657 5.736 0 40 JKAB CC[C@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 223333109 UNLUDBZNIKQJMZ-HTAPYJJXSA-N 481.058 5.202 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 223422088 IMMSSPHUVZVPNQ-MUUNZHRXSA-N 474.626 5.222 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 223704709 JLDRLSWSOBRRRA-RXFWQSSRSA-N 497.010 5.413 0 40 JKAB O=C(NCCc1ccc(F)cc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 223762033 ULVMBQXUNRXKCG-UHFFFAOYSA-N 488.584 5.194 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223814789 OIQWHHVRPUKVFA-FQEVSTJZSA-N 473.082 5.666 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224010477 QZSIEMNRHVZBNZ-AREMUKBSSA-N 493.047 5.502 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 224184207 YATZFNXCWXZJAO-MHZLTWQESA-N 493.047 5.502 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)cc1 224199400 BCAKYVVOZZXUFL-LOSJGSFVSA-N 457.624 6.620 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(C(C)C)cc1 224361434 DOHRCSNBAFMELL-RRPNLBNLSA-N 468.626 6.181 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Br)s2)N1c1ccc(Br)cc1 224484364 JKUGPYMYCAIOLG-IRXDYDNUSA-N 495.265 5.845 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccccc1C(C)C 224563491 LLJVPSMPXGAFNM-UHFFFAOYSA-N 477.601 5.777 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224666661 RWLVWSOWFAFZPH-HXUWFJFHSA-N 485.839 5.605 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(C)s3)cc2)cc1 224692745 OLGSTQIZKIQPQV-RPBOFIJWSA-N 457.624 6.729 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224725826 IEFTZEOQDNYCAP-VWLOTQADSA-N 471.085 6.150 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1CN(C)S(=O)(=O)c1ccccc1 224812512 KWSVVDOFZQVSOV-UHFFFAOYSA-N 493.412 5.465 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224839172 FESDJEFOWPGTGJ-OAQYLSRUSA-N 463.021 5.806 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)c1 224931123 LUHOYXNOAKAIMM-UHFFFAOYSA-N 493.412 5.358 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224958673 JRJQVZVJAHKZEJ-HHHXNRCGSA-N 492.660 5.532 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225044631 AQDDVIPYHDBGSX-VXKWHMMOSA-N 485.628 5.221 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225159090 YSSICYVYJGATRA-RTBURBONSA-N 459.030 5.348 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 225239800 NJDQKMQEHQUBTM-MUUNZHRXSA-N 489.059 5.972 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225242814 WGHGKNQSQWHUKA-LJAQVGFWSA-N 498.667 5.771 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 225614338 NGTKWVYCNLICTM-IIBYNOLFSA-N 451.394 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 225693517 OJFPZFZISPMDAG-AOMKIAJQSA-N 499.479 6.088 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 225719017 SDGXPTDQZUOBLW-AOMKIAJQSA-N 483.867 6.302 0 40 JKAB COc1ccc([C@@H](CC(=O)c2ccc(Cl)cc2)Nc2ccc(I)cc2)cc1 226762276 ANCGWSXTYCYFOO-OAQYLSRUSA-N 491.756 6.379 0 40 JKAB C[C@@]1(Cc2ccccc2)CCc2cc(C(=O)NS(=O)(=O)c3ccccc3C(F)(F)F)ccc2O1 257262204 LKOVEAIDIRWDBN-DEOSSOPVSA-N 489.515 5.151 0 40 JKAB C[C@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccccc3Cl)ccc2O1 257288644 PVBFLYHTZKHVIQ-SANMLTNESA-N 467.924 5.142 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N1CCC2(CC1)C[C@H](Oc1ccccc1Cl)CO2 257297020 RFKTUZNMKFHXKH-QHCPKHFHSA-N 461.989 5.701 0 40 JKAB CCOc1ccccc1-c1cc(-c2cc3c(cc2OCC(=O)O)OCO3)nn1CCc1ccccc1 257311568 UKBLPIZYTVWMKB-UHFFFAOYSA-N 486.524 5.051 0 40 JKAB Cc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408551254 GYNTZOVUJWVYQH-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccc(OC)cc1 408557096 MWSATDBMYLPVMY-UHFFFAOYSA-N 498.579 6.516 0 40 JKAB COc1ccc(/C=C(/C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2)cc1 408563133 JOYUBUOIUQWWHC-XIEYBQDHSA-N 466.503 5.603 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)cc2)cc1 408569351 VRUDMJSJKOTNAL-UHFFFAOYSA-N 472.009 7.424 0 40 JKAB COc1ccc(/C=C(/Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)cc1Cl 408633534 ZOHNYRCUMRHUHA-LZYBPNLTSA-N 452.319 5.014 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c3)C(=O)[C@H]2C1 408680331 HOUIBVPQNIKPDD-SJORKVTESA-N 462.855 5.457 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)nc1-c1ccc(Cl)cc1 408697621 IREHTQUPQNDUBZ-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3)nc2-c2cccc(Cl)c2)cc1 408699946 XPSTXXRMTZKORM-UHFFFAOYSA-N 453.329 5.892 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@H](c4ccccc4)[C@@H]3C2=O)cc1 408730070 FELGEYAEKVAUTL-LPWOILPXSA-N 485.539 5.670 0 40 JKAB CCOc1cc(/C=C2/SC(=O)NC2=O)c(Br)cc1OCc1ccccc1Cl 408854821 JQYFROHALWNWCM-CAOOACKPSA-N 468.756 5.404 0 40 JKAB COc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O 408872909 LDTDWJAJSNUHQQ-NDENLUEZSA-N 486.471 5.542 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C3CCCCC[C@H]3[C@@]2(O)C(F)(F)F)cc1 408957043 SDGDJHNJXYYJDB-PXDATVDWSA-N 474.523 5.421 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 409004739 QNQQEIQDWDECDN-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c(C)c1 409017052 UZEZYMWMGCGYQS-UHFFFAOYSA-N 491.440 5.482 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccc(C)cc3)ccc3ccccc23)C1=O 409042314 MGZXMOSOKQVKKU-OEAKJJBVSA-N 461.539 5.327 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2ccc(Cl)cc2Cl)cc1 409052941 FLAVDCSUNMZERZ-UHFFFAOYSA-N 495.472 5.499 0 40 JKAB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1cccc2ccccc12 409087238 XUJMPZCWBALEBJ-JLPGSUDCSA-N 472.610 5.818 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O 409095585 HUYPHIAVGWBCRV-GIJQJNRQSA-N 498.359 5.699 0 40 JKAB Brc1ccc(OCc2ccccc2)c(CNc2ccc(Oc3ccccc3)cc2)c1 409117866 RGOZBJYADUZTNM-UHFFFAOYSA-N 460.371 7.433 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409120254 VCRZNRFJJSPBAX-ZYLGRSFDSA-N 463.408 7.542 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2c(C)cccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 409141903 JPAGEPIGWOGQNA-UHFFFAOYSA-N 466.603 5.099 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)c1 409143337 LVCJYRWLOZDPPA-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1 409180322 QSIHOSLDGZIVGZ-UHFFFAOYSA-N 454.569 7.354 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 409188427 HMDCOVWFYBVPQZ-SKMABFAHSA-N 494.330 5.965 0 40 JKAB COc1cc(C(=S)N2CCc3ccccc3C2)ccc1OCc1ccc(Br)cc1 409205291 GYIZGWNKCATVDI-UHFFFAOYSA-N 468.416 5.771 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 409243092 VLZWJCYQEBWBPQ-OEAKJJBVSA-N 476.960 5.719 0 40 JKAB CCOc1cc(CNc2cc(C)ccc2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409259663 CDRFPLKUKUDNBE-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 409266653 KRRHIQGARYEWDC-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1cccc(C)c1 409268395 ZMJMUXFSIIQCRV-UHFFFAOYSA-N 482.580 6.816 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1 409410959 BJTJVIDWBPVXAL-UHFFFAOYSA-N 495.402 5.442 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C)c(Cl)c3)ccc2Cl)c(C)c1 409411047 SUICCUBFRWUWLV-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)N[C@@H](c1ccc(OC)c(OC)c1)C(C)C 604404281 AYHMLDFFRWDUQU-ZJSXRUAMSA-N 451.567 5.268 0 40 JKAB biogenic O=C1NC[C@]2(CCCCCCOc3ccccc31)CCCN(C(=O)c1ccc(Cl)c(Cl)c1)C2 643589442 SROBRYJYBUTJRW-SANMLTNESA-N 489.443 5.989 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)c(Cl)c4)c3N2)cc1 675185 IUFNVDKPQKGIGE-MSOLQXFVSA-N 452.839 5.897 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCC(=O)OCC(C)C)ccc2c1=O 703383 GUTJAZJZYJVXPL-UHFFFAOYSA-N 450.409 5.065 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 875316 HLGINKKSEQWDMZ-IBGZPJMESA-N 459.590 5.614 0 40 JKAB COc1ccc(-n2c(CNc3ccc(Cl)cc3)nnc2S[C@H](C)C(=O)Nc2ccccc2)cc1 900479 GDBQMRPPJOLGPU-QGZVFWFLSA-N 494.020 5.661 0 40 JKAB Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c(C)c1 1364154 VQYGYNPXPPQWHS-UHFFFAOYSA-N 471.626 6.080 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)o1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 1398075 BUNDHAWNIUUWQO-UHFFFAOYSA-N 496.923 5.826 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2scc(-c3ccccc3)c2c1=O 1465546 LUCKWAPTUWPSDG-UHFFFAOYSA-N 455.992 5.529 0 40 JKAB Clc1ccc(CSc2ncnc3c2sc2nc(-c4ccccc4)c4c(c23)CCC4)cc1Cl 1815201 YIEIRLLYCIJIHL-UHFFFAOYSA-N 494.472 7.994 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccc(Cl)cc2)cc1 1883029 UQHJRTIJOPOZLT-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CC[C@@H](COC(=O)Nc1ccc(Cl)cc1)N1C(=O)CS[C@H]1c1ccc(Cl)cc1Cl 2067008 CRDGHSMIXSOPJZ-KXBFYZLASA-N 473.809 6.248 0 40 JKAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3ccccc3c2)cc1 2262067 CNIOWSJRNNAWFF-UHFFFAOYSA-N 483.553 5.286 0 40 JKAB COc1ccccc1-n1c(SCCC(C)C)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2327112 YOJOPCPPQIAUHH-UHFFFAOYSA-N 460.643 6.414 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c1C 2359235 VPSWURZBHRIPRB-FQEVSTJZSA-N 482.606 5.226 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccc(F)cc2)C[C@H](c2ccccc2)N3)cc1 2408169 RZOWXLKGJXECKH-GEEGQQTBSA-N 469.520 5.224 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12 2436308 HPEJAVVEIRQREW-HXUWFJFHSA-N 467.617 5.808 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2-c2ccc(Cl)cc2)cc1 2446788 XXMKBRNZYZTNSS-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C)c2)c1C 2726199 WGYQOLYRBYRWAY-IBGZPJMESA-N 475.614 5.295 0 40 JKAB CCOc1ccc(NCc2nnc(SCc3cccc(Br)c3)n2-c2ccccc2)cc1 2738689 IFWWNEQRBIFCMF-UHFFFAOYSA-N 495.446 6.333 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)[C@@H](Sc1ccccc1)c1ccccc1 2745630 RDAHOZJNQZOPTE-VWLOTQADSA-N 452.604 7.435 0 40 JKAB Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1C(=O)Nc1ccc(SC(F)F)cc1 3279489 YAQKGKOEJWSWSQ-UHFFFAOYSA-N 495.576 6.872 0 40 JKAB FC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccc(Oc4ccccc4)cc3)CC2)c1 3325961 SANJGCJDKGGHAM-UHFFFAOYSA-N 457.521 6.017 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3C3CCCCC3)S[C@H]2C(=O)c2ccc(F)cc2)cc1OC 3350225 OFWQMLMOPVMDMC-FYYLOGMGSA-N 482.581 5.124 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 3362863 NXKNNMHLMKFEMI-UHFFFAOYSA-N 496.451 7.288 0 40 JKAB CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1Cl 3458956 QZDNKGUSWDZESQ-UHFFFAOYSA-N 458.967 5.206 0 40 JKAB C[C@@H](CC[C@@H]1CCCO1)OC(=O)CCCCCCCCC(=O)O[C@H](C)CC[C@H]1CCCO1 4897242 GQJKXNKROYIYTA-WAPCQROESA-N 454.648 5.889 0 40 JKAB O=C(CSc1nnc(COc2cccc3ccccc23)n1-c1ccccc1)c1ccccc1 6446022 IKOBOGZJWFMJTE-UHFFFAOYSA-N 451.551 5.975 0 40 JKAB O=C(c1cccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)c1)N1CCCCC1 6474054 ZDHUOTGQFANOOE-UHFFFAOYSA-N 487.401 6.429 0 40 JKAB O=C1O[C@@H](c2ccc(Br)cc2)N(C(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21 8400152 YIKPCULLMUZSHD-SANMLTNESA-N 484.349 6.632 0 40 JKAB c1ccc(-c2nnc(SCc3ccccc3CSc3nnc(-c4ccccc4)o3)o2)cc1 8445473 RQRCFOJKSXULPQ-UHFFFAOYSA-N 458.568 6.371 0 40 JKAB O=C1[C@H](Oc2ccccc2)[C@]2(c3ccccc3)C[C@H](c3ccccc3Cl)Sc3ccccc3N12 8452065 HYERAESFAQBMMJ-IUAQSZDVSA-N 484.020 7.267 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 8596835 MYTGWNIDLVNHJT-KRWDZBQOSA-N 491.028 5.663 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)[C@@](O)(C(F)(F)F)C2)cc1 8711499 PZHIGHKEROITJO-IBGZPJMESA-N 498.324 5.447 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C 8827500 HZQMZYKTRUUSEZ-SFHVURJKSA-N 457.338 5.923 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C2C(Nc4ccccc4)=Nc4ccccc4N2[C@H]3c2cccnc2)cc1 8836513 AXHKCTOUXJHZLR-NDEPHWFRSA-N 495.590 6.679 0 40 JKAB CCOc1ccc(CCN2C(=O)[C@@H](C)S[C@H]2c2ccc(OC(F)F)c(OC)c2)cc1OCC 8881251 HAHLYXFGZZPFQR-CMJOXMDJSA-N 481.561 5.299 0 40 JKAB COC(=O)c1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc(C(=O)OC)c1 8900668 INBHVQLZORYKMR-GQCTYLIASA-N 474.296 5.479 0 40 JKAB COC(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(-c4cccc(Cl)c4Cl)o3)sc2c1 8904272 UAQFMHGINMELSA-JXMROGBWSA-N 473.337 6.302 0 40 JKAB COc1cccc(C(=O)Nc2cc(OC)c(OC)cc2Cc2nccc3cc(OC)c(OC)cc23)c1 8964536 JBDDBBOOJPZHHT-UHFFFAOYSA-N 488.540 5.121 0 40 JKAB biogenic OCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 9045373 PIGCVYVKHMANTH-ISKFKSNPSA-N 465.347 5.063 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1OC 9158034 HKJVTHSMXOVXCA-IDISGSTGSA-N 494.975 6.007 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc(F)c2)sc1C 9158096 UYOHMFSEGOZRQC-GOSISDBHSA-N 485.334 5.518 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccc(Cl)cc5Cl)nc4c32)cc1 9192107 MTMSUNBQYDNSIZ-NRFANRHFSA-N 491.334 6.098 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1ccc(F)c(Cl)c1 9225714 GXESISFXKGZJOY-QHCPKHFHSA-N 456.901 5.098 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)c(C)c1 9238060 YCWVJUWLEGMBEQ-GOTSBHOMSA-N 490.032 5.922 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nnc(Cc3ccccc3)n2CC(C)C)cc1C 9327801 KQYNUHRHNBIDGN-UHFFFAOYSA-N 487.467 5.635 0 40 JKAB COc1ccc(-n2nc3c(c2NC(=O)c2cc(Br)ccc2Cl)CSC3)cc1 9367702 IJUKNXIHNFPPSO-UHFFFAOYSA-N 464.772 5.296 0 40 JKAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1S[C@@H](C)c1ccccc1 9382853 JWNAZMPLPVMZKN-SFHVURJKSA-N 458.612 5.854 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)n1 9431828 SJTPXAAKUFZJBA-UHFFFAOYSA-N 491.038 5.348 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)c3cc(C)n(Cc4ccc(F)cc4)c3C)o2)cc1 9496760 NAQLLSGXIZZTKL-UHFFFAOYSA-N 465.550 5.250 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nc(C(F)(F)F)nc3ccccc23)cs1 9515242 AEDHZZFNWNFQEP-UHFFFAOYSA-N 460.506 6.082 0 40 JKAB COc1ccc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccc(C)cc2)CCCN5CCC4)cc1 9524463 SAXYJULRQBIMEL-GCUVURNUSA-N 479.580 5.933 0 40 JKAB CCCS(=O)(=O)c1c(Nc2ccc(OCC)cc2)sc(C(=O)c2ccc(F)cc2)c1N 9824806 ORSKWBZOTDGGNJ-UHFFFAOYSA-N 462.568 5.026 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(oc3ccccc32)c1=O 9834265 ZXMRXZJJPOEDTN-UHFFFAOYSA-N 475.957 5.825 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(NCc2ccccc2)s1 9863455 QTUBYAGDQRLQNU-AWEZNQCLSA-N 455.634 5.072 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccc2ccccc2c1 10059237 ZMISVDCOGBMEDA-HHHXNRCGSA-N 476.359 6.154 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c(C)c1 10112360 RAOIEIXIOIZYOF-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB COc1ccc(-n2c(SCC(=O)N(Cc3ccccc3)C(C)(C)C)nnc2-c2ccncc2)cc1 11151998 WDBBIXLNYIQZAE-UHFFFAOYSA-N 487.629 5.257 0 40 JKAB O=C1C(Nc2cccc(Cl)c2)=C(Sc2ccccc2)C(=O)N1Cc1ccc(Cl)cc1Cl 11666822 KBSMGXFLOLCKNG-UHFFFAOYSA-N 489.811 6.632 0 40 JKAB CCCCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(C)cc32)cc1 12484441 FMETWZXRVUDILX-UHFFFAOYSA-N 462.391 6.370 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)cc2)C1 12493599 YHFLHPKFYMXGCY-IRXDYDNUSA-N 495.626 5.475 0 40 JKAB Cc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3cc(Cl)sc3Cl)nc12 12494542 ZYTOYMYWDRFKMU-UHFFFAOYSA-N 470.447 5.260 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccccc2)c1 12496299 JLAZEVSKUSDVPN-UHFFFAOYSA-N 474.586 5.050 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCc3nnc(-c4c(-c5ccccc5)noc4C)o3)c2n1 12521952 WLPGLDMSAJGUBK-UHFFFAOYSA-N 467.312 6.442 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)COC(=O)C3C[C@@H]4CCC[C@H](C3)C4=O)sc3c2CCCC3)cc1 12528854 HEBTWHHTVXXBJU-YOFSQIOKSA-N 493.625 5.043 0 40 JKAB CCCn1nc(C(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c2ccccc2c1=O 12531848 YRPKVKFRXGOAJT-JOCHJYFZSA-N 484.987 5.503 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3 12555744 XIPMETOWTYBMOF-KRWDZBQOSA-N 487.650 5.065 0 40 JKAB CCCOc1ccc2cc(-c3nc(-c4ccccc4)sc3-c3ccc(C)cc3)c(=O)oc2c1 12565309 QFCBYUJUVWSTIT-UHFFFAOYSA-N 453.563 7.348 0 40 JKAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1Cl 12568049 TYGSYNWTOADMCS-RUZDIDTESA-N 493.991 5.085 0 40 JKAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=S)Nc2cccc(C)c2)cc1 12632683 ZPYOLMLJBBHACH-XMMPIXPASA-N 488.613 5.337 0 40 JKAB Cc1cc2cc(CN(Cc3ccccc3Cl)C(=O)c3cccc(Cl)c3)c(=O)[nH]c2cc1C 12644672 DIRLEDILKUGZBZ-UHFFFAOYSA-N 465.380 6.294 0 40 JKAB CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C 12659508 PCQOCZFRNWALDD-QSCORMKDSA-N 455.683 5.942 0 40 JKAB biogenic Cc1cc(C(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)c(C)n1-c1nccs1 12695494 VUOVOFUMAUCMOA-UHFFFAOYSA-N 493.104 6.323 0 40 JKAB c1ccc(-c2csc3nc(-c4cccs4)nc(Sc4nnc(CN5CCCC5)o4)c23)cc1 12808963 OGQYCEUZWIMHES-UHFFFAOYSA-N 477.640 6.217 0 40 JKAB Cc1ccc(C)c(-c2nn(CC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c3ccccc23)c1 12860277 GBZBFVCKCXYNFU-UHFFFAOYSA-N 465.597 5.162 0 40 JKAB C[C@@H](C(=O)N[C@H](C)c1ccc(Cl)cc1Cl)N(C)CC(=O)Nc1c(Cl)cccc1Cl 13038926 VDDYLRUNGGRQOB-NEPJUHHUSA-N 477.219 5.436 0 40 JKAB Cc1ccccc1CN(C)Cn1nc(-c2ccncc2)n(-c2cccc(Cl)c2C)c1=S 13073527 LLRGKYOBLRBFPB-UHFFFAOYSA-N 450.011 5.825 0 40 JKAB C[C@@H](OC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)Nc1cccc(C(F)(F)F)c1 13134017 MNUCKTPXXSKWKB-MRXNPFEDSA-N 486.515 6.269 0 40 JKAB Cc1ccc2cc(CN(Cc3ccco3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 13498584 QNDKTOBWODQTBJ-MHZLTWQESA-N 496.615 5.058 0 40 JKAB Cc1cc2cc(CN(C3CCCCC3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2cc1C 13498911 GJWVNGAQQDOGHE-NDEPHWFRSA-N 498.675 5.712 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500823 PNQXYXWDXMVOLI-MHZLTWQESA-N 498.675 6.099 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)Nc2ccc3c(c2)c2ccccc2n3CC)c1 13526535 VQQDCQWXJQMUKZ-UHFFFAOYSA-N 494.686 5.962 0 40 JKAB CCc1nc(SCC(=O)N2c3ccc(C)cc3[C@@H](C)CC2(C)C)c2cnn(-c3ccccc3)c2n1 13561678 ZBUARFOUXAEUAR-IBGZPJMESA-N 485.657 6.097 0 40 JKAB O=c1n(Cc2ccc(Cl)cc2Cl)c2sc3c(c2c2nc(-c4ccncc4)nn12)CCCC3 13720770 QODZGSNKLDHGPI-UHFFFAOYSA-N 482.396 5.402 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3C)ccc2Cl)c1 14153794 CJLCZBZCVMWHNR-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB COc1ccccc1[C@H]1[C@H](C(=O)Nc2nc(C)c(C(C)=O)s2)CCC(=O)N1c1ccc(C)cc1 14252495 WELGVMKAKHKCMO-OFNKIYASSA-N 477.586 5.094 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(Cl)cc(Cl)c3O)o2)cc1Cl 14270346 AGTDOJONTAEWOV-UHFFFAOYSA-N 455.750 6.048 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C(C)C)cc4)cc3n2)cc1 14270928 WORNVYMQNSJXFF-UHFFFAOYSA-N 457.603 5.542 0 40 JKAB CC(C)CN(CC(C)C)C(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 14357063 MZBWKBDJLGIDPP-UHFFFAOYSA-N 492.733 6.760 0 40 JKAB CCOC(=O)Nc1ccc2c(COC(=O)C3(c4cccc(F)c4)CCCC3)cc(=O)oc2c1 14357445 DFFTZVJYTSYRJC-UHFFFAOYSA-N 453.466 5.056 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccc(NC(=O)Cc3cccc4ccccc34)cc2)c1C 14405293 YUPHRHVSFYTRDR-UHFFFAOYSA-N 454.574 5.887 0 40 JKAB CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)cc(CC=C(C)C)c1O 14821552 ABQFAJSGVWQVGF-MHZLTWQESA-N 476.613 7.036 0 40 JKAB biogenic O=C(C[C@@H]1CCCCN1S(=O)(=O)c1cccs1)Nc1ccc(Oc2ccccc2)cc1 15391303 NKGROXUNPGOCKH-IBGZPJMESA-N 456.589 5.112 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cc4c(cc2Br)OCO4)N3)C1 15946170 XQONNLNYOCJVEC-JEOXALJRSA-N 477.424 6.209 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1 16478629 MTNIZXQCVGEJAL-UHFFFAOYSA-N 454.401 5.497 0 40 JKAB Cc1ccc2c(CC(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)coc2c1 16753965 XJYIEEAUPLVSMH-UHFFFAOYSA-N 458.583 5.793 0 40 JKAB CC(C)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)sc2c1 17245294 LVLNEYFYXAZUEC-MRXNPFEDSA-N 457.621 5.235 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 20042423 IUDFFMJKEZXPGF-XMMPIXPASA-N 487.021 5.120 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4ccccc4F)cc3c2)cc1C 20448013 FQVOCGLLQNXSET-UHFFFAOYSA-N 484.574 5.435 0 40 JKAB CCCC(CCC)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1 21144967 IIJWDKBBMCVZIC-QFIPXVFZSA-N 464.562 5.409 0 40 JKAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Cl)c1OCc1cccs1 22111529 BHSJWOHXOQVELE-UHFFFAOYSA-N 459.984 5.049 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2cccc(Br)c2)cc1 22276279 UMXICOBYGMMSRP-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2ccc(Cl)c(C(F)(F)F)c2)cc1 22278198 JUVOMTCNHFZKJG-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB c1ccc(-c2csc3nc(-c4ccccn4)nc(N4CCN(Cc5cccnc5)CC4)c23)cc1 22317721 GZSVJVWVJWREET-UHFFFAOYSA-N 464.598 5.138 0 40 JKAB CCc1ccc(N(CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 22508569 FPARBIBUFYLUCF-SSEXGKCCSA-N 498.648 5.659 0 40 JKAB CCN(CC)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 22579991 BBNYMFXZJQDEMW-FYWRMAATSA-N 468.022 6.281 0 40 JKAB Cc1ccc(Cl)c([C@H](C)C(=O)Nn2c(=S)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)c1 22706204 VHACEZRAURPVPB-ZDUSSCGKSA-N 470.019 5.932 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccccc4I)cc3)nc2c1 22755886 HUTUUDJEGRSVBP-HNNXBMFYSA-N 496.348 6.865 0 40 JKAB COc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 22820180 LGARKILIMACFFH-UHFFFAOYSA-N 499.394 6.607 0 40 JKAB COc1ccc(CCn2c(-c3ccc(Cl)c(Cl)c3)cs/c2=N\c2ccccc2)cc1OC 27525335 JZHGSIQJASQMEH-FVDSYPCUSA-N 485.436 7.016 0 40 JKAB CCOc1ccccc1N(C(=O)Cc1ccc(OC)c(OC)c1OC)c1nc2ccccc2s1 29474842 PMHOFUOLLNAFOP-UHFFFAOYSA-N 478.570 5.628 0 40 JKAB CCn1c(SCc2nnc(-c3c(-c4ccccc4)noc3C)o2)nnc1-c1cccs1 32555141 LKAGYVGJKCQXDN-UHFFFAOYSA-N 450.549 5.332 0 40 JKAB COc1ccc(-c2noc(-c3ccc(NC(=O)COc4ccc(Br)cc4)cc3)n2)cc1 32624061 KHUZKZPEUTZAFO-UHFFFAOYSA-N 480.318 5.192 0 40 JKAB COc1cc(OC)cc(-n2c(SCc3nc(-c4ccccc4C)oc3C)nc3ccccc3c2=O)c1 32984813 DFPJLXXIRFNTNP-UHFFFAOYSA-N 499.592 5.967 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)c(C)c1 33597493 HSRQPIJXTTXRRP-SFHVURJKSA-N 472.994 5.014 0 40 JKAB COc1cc(C(=O)Nc2cccc(Br)c2)cc(Cl)c1OCc1ccc(C)cc1 33774623 DUJPLKLFVIGHSM-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 33904372 HBFIYIAJGVUIPX-ZDSWUCGISA-N 495.616 5.019 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 34895074 KEJWOHLOBPEGSI-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)[C@H]2CSCN21 35374703 YCDBGHICHCSZPN-ANNHOSHMSA-N 491.012 5.167 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 38752353 RUOHANFFKWWVBD-AREMUKBSSA-N 496.629 5.157 0 40 JKAB C[C@@H](NC(=O)c1ccccc1Cl)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 39700180 SOBMBKFKPQQWLD-UZUQRXQVSA-N 458.002 5.222 0 40 JKAB CCOC(=O)c1cc2c(N)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)sc2nc1C 40152238 CIFSZAUSKHCHBQ-UHFFFAOYSA-N 457.861 5.288 0 40 JKAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 44900100 AEDRVYZGGGOJHF-JOCHJYFZSA-N 458.967 5.245 0 40 JKAB COc1ccc2oc(C)c(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)c2c1 46086809 DAYVSXJDZACVRL-UHFFFAOYSA-N 457.457 6.427 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(C)c(C)c1 57426337 PFMJZLFVNDXPKO-UHFFFAOYSA-N 463.628 5.416 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)c(C)c1 67217636 KAZYCZQKDKURMJ-UHFFFAOYSA-N 471.554 5.381 0 40 JKAB O=C(COc1cccc(-c2nc(-c3ccccc3)no2)c1)Nc1cc(C(F)(F)F)ccc1Cl 72242799 RSITUAASMQDTCN-UHFFFAOYSA-N 473.838 6.093 0 40 JKAB CC(C)c1ccc(O[P@](=O)(Oc2ccccc2)Oc2cc(C(C)C)cc(C(C)C)c2)cc1 77273540 YRHIJLBOQLOKIP-YTTGMZPUSA-N 452.531 8.702 0 40 JKAB in-vitro COc1ccccc1C1=NN(C(=O)c2ccccc2Cl)[C@H](c2cccc(Br)c2)C1 95116077 BOUDYRBLFZPTAK-NRFANRHFSA-N 469.766 6.103 0 40 JKAB COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)ccc1OCc1ccccc1 100872306 WMYNNKDBHMSULI-FPGYGQHYSA-N 451.613 5.676 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC=C2[C@H]4CC(C)(C)CC[C@@]4(C)CC[C@@]23C)C1(C)C 101579783 UMRPOGLIBDXFNK-FHVQPRCFSA-N 468.766 8.740 0 40 JKAB biogenic Cc1ccc(N[P@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3)N2C)cc1Cl 102140934 ZATGFQIXKZMBAT-MGBGTMOVSA-N 475.920 6.097 0 40 JKAB Cc1ccc([C@@H](O)P(=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 102703998 CXJVPNVSOOKWQM-WLPMLPIBSA-N 478.654 8.134 0 40 JKAB COc1ccc([C@H]2CC3=Nc4onc(C)c4[C@@H](c4cc(OC)c(O)c(OC)c4)C3=C(O)C2)cc1OC 102722970 FELPLUMYEIIRGB-IZHWHUGBSA-N 492.528 5.331 0 40 JKAB CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102751792 TWAUFHMPHXIOKH-KWXIBIRDSA-N 486.568 5.234 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 103718477 SIKOUWSUMRYAND-VIFPVBQESA-N 451.659 5.657 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)C2CCCCC2)c(C)c1 106373580 NIMPMWDYKRNCTF-UHFFFAOYSA-N 470.679 6.006 0 40 JKAB Fc1ccc(Cl)c([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)c1 106937339 HCMGQUAVSAPMRW-XLIONFOSSA-N 463.759 6.545 0 40 JKAB CCOc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCc1ccc(C)cc1 107833741 WDLADOJZWYXESR-UHFFFAOYSA-N 462.453 6.143 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1cccc(C)c1C 108896433 NMUCFESKXASSGF-UHFFFAOYSA-N 482.580 6.734 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c12 108914148 BIOORWWIIPJXCH-BOFXEDATSA-N 456.615 6.012 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2Cl)c1C 216451893 GIKPWZZPBDVRDK-HSZRJFAPSA-N 469.006 5.565 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222542726 RGNXGFIVBMQNAH-RNWIMVQKSA-N 486.656 5.939 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 222628964 LHOHFQRRPHOMRB-SANMLTNESA-N 497.466 5.948 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 223123066 QYFULNIUZMXPRA-NDEPHWFRSA-N 456.630 5.519 0 40 JKAB COc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1C(C)C 223248174 HKTDAYGHUHWDQQ-IBGZPJMESA-N 466.603 5.419 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 223258244 SFYULXDLCVVLOV-MUUNZHRXSA-N 480.608 5.303 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 223301881 TYACOXARUBTBGF-AREMUKBSSA-N 479.020 5.112 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223414088 BNEVPZHZVHVHLP-DQEYMECFSA-N 493.007 5.846 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n(-c2cccc(Cl)c2)c1C 223485854 ATZQEIUBOIVJSA-FTJBHMTQSA-N 488.060 6.019 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 223570395 JKFGHXMFFFFHNU-JOCHJYFZSA-N 479.448 5.711 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc2C)cc1C 223602018 OVFZWMGHOJARDR-UHFFFAOYSA-N 488.609 5.375 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 223835232 XUKDSOCPXQJPEJ-UIOOFZCWSA-N 490.028 6.879 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 223847970 RJMJVTWNCOXICW-DHIUTWEWSA-N 469.595 5.365 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 223891126 RLQVJXWPZVSPKI-QFIPXVFZSA-N 499.479 6.089 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 223928239 LBAUTXPFKFBUKC-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223964761 ZMQIPRDIPRWRSA-CLJLJLNGSA-N 482.613 5.020 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)cc1 223986219 TVELUXWRBOCSAW-RRPNLBNLSA-N 497.624 5.407 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C 223986973 OCECNZFIGDAUOE-XMMPIXPASA-N 468.638 5.095 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)[nH]1 224147674 RQAKSHNMZWXVOT-AXNGDHQNSA-N 480.081 6.031 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 224313917 VLIXBUPLYYQYSJ-HSZRJFAPSA-N 491.459 5.855 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1cccc2ccccc12 224326581 QHENQHKHMDHPNC-SSEXGKCCSA-N 496.626 6.078 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)c1 224373155 DOKOPRDGFFYLNS-GOSISDBHSA-N 465.421 5.179 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224476780 PLOYCZYCZLDWBA-RPBOFIJWSA-N 476.001 6.571 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 224667917 AALDKSPPNUNSMS-QFIPXVFZSA-N 481.489 5.806 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 224690569 PJSNCDXYJGGYPD-DEOSSOPVSA-N 459.030 5.387 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224865465 GDMGFSIEXKKOAM-HHHXNRCGSA-N 477.048 5.664 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 224868261 MDPXMNLHFIPCPY-QHCPKHFHSA-N 463.449 5.732 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 224892742 ZAUIVLDFFYDCDC-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224943508 HPJRNBNUDCURSL-QHCPKHFHSA-N 495.516 5.849 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 224955161 YMPSUWPDWYHINN-SANMLTNESA-N 496.623 5.363 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 224973631 CXXBEISQHMWZEZ-UHFFFAOYSA-N 460.530 5.475 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c2ccccc2O1 224985644 MTXNIQLKWRUTGX-OAQYLSRUSA-N 491.053 5.327 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 225251355 NIYFHRILLAKGQD-JOCHJYFZSA-N 481.489 6.199 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 225314369 LLKAPYAPNFDZBG-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 225351055 QSULLRWQLJOKOH-DLBZAZTESA-N 481.033 5.053 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccnc2)N1c1ccc(OC2CCCC2)cc1 225362178 NACCMETXPXMXQK-SVBPBHIXSA-N 481.625 5.766 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCC2)N1c1ccc(OC2CCCC2)cc1 225366847 FHIXMFQMODTLLV-SXOMAYOGSA-N 472.658 6.497 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 225372647 CDLCCDXXUGBFQW-HHHXNRCGSA-N 477.048 5.829 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(Cl)cc1 225572508 HHEYNHRSQYBMMS-DEOSSOPVSA-N 467.034 5.127 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 225644814 NQJHWWBCMZAZAZ-QGZVFWFLSA-N 473.400 5.467 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 225701081 OKJVFKLNEWTQNN-KRWDZBQOSA-N 491.440 5.629 0 40 JKAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)ccc21 225702134 MTIIVHMVAHAHLX-UHFFFAOYSA-N 452.601 5.035 0 40 JKAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(C)c(C)c1 225751066 BNOXUQLEEGGKLG-JOCHJYFZSA-N 466.628 5.158 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 225751308 AXHBCOMMZSAKGB-JPYJTQIMSA-N 477.070 5.304 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)ccc2n1Cc1ccccc1Cl 225799793 XGSLYZHVADIRLU-UHFFFAOYSA-N 483.373 5.358 0 40 JKAB Nc1ccc(Cl)c(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)c1 226303486 JWVFKMPUTYYIFK-UHFFFAOYSA-N 459.815 6.405 0 40 JKAB CO[C@@H]1CCC[C@@H](C(=O)N[C@H]2CC3(CCNCC3)c3c(-c4ccc(OC(C)C)cc4)cccc32)C1 253377215 WKQBDSYOYHFMAK-GYZWWNDVSA-N 476.661 5.528 0 40 JKAB CCc1ccc2nc(O)c([C@@H](c3nnnn3C3CCCC3)N3c4ccccc4C[C@H]3C)cc2c1 253499980 AYKNATLFHMXIKB-NSYGIPOTSA-N 454.578 5.145 0 40 JKAB CCOC(=O)C1=C(C)OC(N)=C(c2nc3ccccc3s2)[C@@H]1c1ccc(-c2ccccc2)o1 257173708 VIWFUYRTYCPFEA-JOCHJYFZSA-N 458.539 5.835 0 40 JKAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]2C1 257278159 OBBOCYRINOXYPJ-KJLRJVQHSA-N 486.653 5.092 0 40 JKAB COc1cccc(-c2nccc([C@H]3CCCN3C(=O)c3ccccc3CN3CCCCC3)n2)c1 257296200 RBROVDPMPLQCSL-AREMUKBSSA-N 456.590 5.115 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccccc2Cl)n(CC)c1-c1ccc(Cl)c(Cl)c1 408564117 XXHYEABPQCUWCE-DAFNUICNSA-N 453.822 6.890 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2C)c1 408615827 SRTSLIROZPSPKY-UHFFFAOYSA-N 470.594 5.624 0 40 JKAB COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1 408667843 RPJPQSWWIHVVFY-UHFFFAOYSA-N 476.529 5.087 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2ccc(Cl)c(Cl)c2)cc1 408694308 ISDYVSBJADYQNC-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(C)ccc3C)n2)cc1 408695578 RJTUWLGJQJBXTL-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(F)cc2)cc1 408696218 XUMMJQGRSYUEDM-UHFFFAOYSA-N 471.319 6.031 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccccc3Cl)nn2-c2ccc(Cl)c(Cl)c2)cc1 408696607 BDNPYCCUFJTISN-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2cccc(Cl)c2)c1 408699838 ZPVCERCVLNAFNA-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2cccc(Cl)c2)cc1 408699993 YCRQKKBHEZAPSO-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB Cc1ccc(C(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)cc3s2)cc1 408750625 PMWIATXDTLNXHU-MSOLQXFVSA-N 468.600 5.409 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)S2)cc1 408786736 VSOHJDZIESGPAV-YNMQQHPQSA-N 453.611 6.160 0 40 JKAB COc1ccc2c(Cl)c(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)sc2c1Cl 408970506 AOVPBZGRXRYMKD-UHFFFAOYSA-N 454.684 7.141 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N1Cc1ccccc1F 409096257 JYBLBTVRMDRUKY-SRZZPIQSSA-N 489.305 5.944 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409137950 XIZWGHYNKZGTQL-ZYLGRSFDSA-N 463.408 7.542 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409166832 GTTIEINCEYCGCR-UHFFFAOYSA-N 460.603 5.884 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1 409181668 DPQCAAWSRUHMQH-FYJGNVAPSA-N 466.946 5.837 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O 409246766 BADMHDQBWGCDAL-HZHRSRAPSA-N 489.959 5.013 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccc(C(C)C)cc2)cc1 409263715 NVMQOAGAIULGHP-UHFFFAOYSA-N 491.440 6.259 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367335 SOWMUCJIVYWJIP-UHFFFAOYSA-N 485.049 5.712 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1)c1ccc(C)c(C)c1 409390691 VBJUYLOXUVAHCZ-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB O=C(Cc1ccccc1Cl)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643568249 UNJGSHVVBMZFQL-IZZNHLLZSA-N 474.048 5.760 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cccc(C)c3C)CC2)C1 643579212 VYKDFSOKYBRFMK-UHFFFAOYSA-N 476.705 6.433 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2cnc(C(C)C)nc2)Cc2ccccc21 643587825 PAFKDLRUBBRKSM-UHFFFAOYSA-N 450.627 5.586 0 40 JKAB CC(C)c1ccc2c(c1)NC(=O)C[C@@H]1CCN(Cc3cc(-c4ccccc4)no3)C[C@@H]1CCO2 1534646952 XYLLWFFRXXRTIT-GOTSBHOMSA-N 459.590 5.714 0 40 JKAB O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCS[C@@H]1c1ccccc1 713655 KMDBCPIQCNLXTE-GOSISDBHSA-N 495.192 5.206 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2cccc(Cl)c2)c(OC)c1 917144 DCLRHEQWTRXXOE-UHFFFAOYSA-N 495.004 5.260 0 40 JKAB COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1ccccc1 1221443 DFHNDODFWJIZNP-LJQANCHMSA-N 458.587 5.679 0 40 JKAB COC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 1331824 XYBFQOUYWYPVNZ-HHHXNRCGSA-N 498.604 5.168 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(Cl)c2)o1 1333608 FYIGNSXMGOLMEX-QHCPKHFHSA-N 456.995 5.679 0 40 JKAB Clc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ccccc3n2)c(Cl)c1 1773011 GHQJKIFHPXMJKJ-UHFFFAOYSA-N 451.357 6.184 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)CC(c2ccccc2)c2ccccc2)c1 2073488 JECIUTWEBWTIPO-UHFFFAOYSA-N 499.010 7.152 0 40 JKAB aggregator CCc1c(C)sc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)c1C(=O)OC(C)C 2085771 KFABHNBHJVVCHE-UHFFFAOYSA-N 472.610 6.960 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c1 2103927 FHVRGUDAYULVOA-JRDMGPSDSA-N 463.618 5.735 0 40 JKAB CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)c1csc2c1CCCC2 2107571 RPVGHEVEBXZNBX-UHFFFAOYSA-N 467.656 7.082 0 40 JKAB Cc1c(CC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 2109802 XDXQVCUGAVVYSQ-IIMAJNMQSA-N 485.580 5.519 0 40 JKAB biogenic Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)c4ccc(Br)cc4)sc3c2)cc1 2181664 QRSPOFZELDXEOO-UHFFFAOYSA-N 497.439 6.595 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 2220493 MUWXFVRFSISVQU-UHFFFAOYSA-N 451.935 5.592 0 40 JKAB Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OCc3ccc(Cl)cc3)cc1)C2=O 2258203 XYBFQUAQZGVFSQ-UHFFFAOYSA-N 456.885 5.354 0 40 JKAB CCSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2281640 TVUUOKUAGATVLD-UHFFFAOYSA-N 456.615 5.476 0 40 JKAB CSCC[C@H](NC(=O)c1cccc(Br)c1)c1nc2ccccc2n1Cc1ccccc1 2303092 YXLPKDUQMOPWDA-QFIPXVFZSA-N 494.458 6.071 0 40 JKAB CCCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 2313589 UOKQRYPMJCMHAU-SFHVURJKSA-N 468.648 5.393 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4cccc(C)c4C)c3)nc2c1 2592999 RYKJBDZMWLGVOL-INIZCTEOSA-N 462.977 7.296 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C)c4C)n2)Cc2cc(C)ccc2O3)cc1 2688042 KDIOSAITRAIKGT-UHFFFAOYSA-N 497.620 6.505 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cccc(C)c2O3)c1 2713132 VWXOKLZKKXCXJK-UHFFFAOYSA-N 467.594 6.496 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cc3ccccc3oc2=O)cc1 3006754 UPHIFQNUKCNDTB-RUZDIDTESA-N 499.563 5.191 0 40 JKAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccc(Cl)cc2)CCCCC1 3093172 VUIIBIZHVROZFU-UHFFFAOYSA-N 464.993 6.534 0 40 JKAB COc1cnc(SCc2c(Cl)cccc2Cl)nc1Oc1cc(Cl)cc(Cl)c1 3133205 ZPQDTNOGNLRMJR-UHFFFAOYSA-N 462.185 7.183 0 40 JKAB O=C(CSc1nc2ccccc2o1)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1 3214474 DSELXBHSLOOPKY-UHFFFAOYSA-N 457.580 6.277 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N(c2ccccc2)C(C)C)cc1 3239619 CDAFBPDVTLZFFU-UHFFFAOYSA-N 486.641 5.791 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c(C)n1C[C@H]1CCCO1 3315306 SQYFSFHCVQYCMH-LJQANCHMSA-N 491.588 5.097 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cccc4ccccc34)o2)c1 3426290 OHSOHUKMOLZGTG-UHFFFAOYSA-N 453.589 5.213 0 40 JKAB O=C(COc1ccc(Cl)c2ccccc12)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3435796 LAZVVTAHYPYCBP-UHFFFAOYSA-N 464.871 5.366 0 40 JKAB COc1ccc(Br)cc1CN(C)Cn1nc2c(Cl)cc(Cl)cn2c1=S 3570098 PLTICCHUDIVBJR-UHFFFAOYSA-N 462.200 5.033 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2cccc(Cl)c2)c1 6195961 VSGDWVBKJLAPBF-UHFFFAOYSA-N 463.006 5.859 0 40 JKAB COc1ccc(C(=O)c2sc(Nc3cc(C)ccc3C)c(S(=O)(=O)c3ccccc3)c2N)cc1 8756880 OBENFBBKADIEAY-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB O=C(Nc1ccc(Oc2ccc(F)cc2)c(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1 8781046 LTJDREIGCJDJMV-UHFFFAOYSA-N 465.446 7.407 0 40 JKAB CCOc1cc(-c2ccc3c(c2)OCO3)c/c(=N\c2ccc3c(c2)OCO3)c2c(C)oc(C)c12 8816755 UZBFYYOUAJHGJB-VFCFBJKWSA-N 457.482 5.805 0 40 JKAB biogenic Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc3noc(-c4ccccc4)c3c2)cc1 8834433 LYSUZTNPEXHKKC-WNJJXGMVSA-N 477.951 7.391 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 8837957 IPJCHLHPQMFQBX-YTMVLYRLSA-N 475.032 7.850 0 40 JKAB CCOC(=O)c1ccc(NC2=C[C@H](c3cccc(F)c3)N(c3ccc(C(=O)OCC)cc3)C2)cc1 8846744 SEGDEZYFARFOJH-AREMUKBSSA-N 474.532 5.736 0 40 JKAB Clc1ccc(COc2cccc(-c3ccn(Cc4ccc(Cl)c(Cl)c4)n3)c2)c(Cl)c1 8857179 WBSLLNJLWRNJAT-UHFFFAOYSA-N 478.206 7.791 0 40 JKAB CCCCNC(=O)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccc(OC)cc1 8858210 JTHMHTCHSKCCPN-JWGURIENSA-N 486.490 5.661 0 40 JKAB CCOc1ccc(N2C(C)=C(C(=O)OC)C(c3ccc(Cl)cc3)C(C(=O)OC)=C2C)cc1 8916636 DCFQCZUACLNXRR-UHFFFAOYSA-N 455.938 5.237 0 40 JKAB CC1CCN(CCC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Br)cc2)CCC3)CC1 8919201 HKWRPMMTELWDFK-UHFFFAOYSA-N 490.467 5.312 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(Cl)c4Cl)o2)N3)C1 8919602 JNUNLIUBKXRGAJ-XMHCIUCPSA-N 489.468 8.285 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@@H](c2ccccc2)c2cccs2)cc1 8938736 ODTAULLEZRIGQM-VWLOTQADSA-N 492.622 5.101 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)C3CCC(CNC(=O)OCc4ccccc4)CC3)ccc12 8952667 ACJMMBHGESVSOW-UHFFFAOYSA-N 477.557 5.384 0 40 JKAB biogenic CCCC[C@H](C(=O)Nc1cccc(C)c1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 9202319 FIPYJKGKYKOIDE-ALKDMIANSA-N 478.592 5.385 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(COc5cccc(C)c5C)nc4c32)cc1 9209829 CAUVUWWWSCTIKZ-VWLOTQADSA-N 480.524 5.320 0 40 JKAB CC(=O)Nc1ccc(-c2csc(NC(=O)COc3ccc(C(=O)c4ccccc4)cc3)n2)cc1 9222130 BCSUIBJAGUDRGR-UHFFFAOYSA-N 471.538 5.017 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4ccc(F)cc4)nc13)O2 9243822 ASBUJSGVBDHBAF-QFIPXVFZSA-N 475.487 5.105 0 40 JKAB Cn1c(NC(=O)c2ccc(Cl)cc2Cl)c(-c2cccc3ccccc23)c(=O)c2ccccc21 9327904 JSXIMEDWTZMCQW-UHFFFAOYSA-N 473.359 6.918 0 40 JKAB O=C(Nc1ccccc1F)c1oc2ccccc2c1NC(=O)C(c1ccccc1)c1ccccc1 9344164 NGZIXXJZKJDJDK-UHFFFAOYSA-N 464.496 6.595 0 40 JKAB CC[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1Cc1ccccc1)N(C)C 9375754 OHXNPTWSISFVRO-LJQANCHMSA-N 478.449 5.377 0 40 JKAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2cc(C)n(Cc3cccs3)c2C)C1=O 9388944 ZWJQOINPFXMPHM-AREMUKBSSA-N 481.593 5.174 0 40 JKAB CCSc1nnc(NC(=O)CSc2cn(Cc3cc(C)ccc3C)c3ccccc23)s1 9391767 ARJCEKGKRHHYKS-UHFFFAOYSA-N 468.673 6.001 0 40 JKAB Cn1c(Cc2ccccc2)nnc1SCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2 9414947 QRKJWBUZKUKOKB-UHFFFAOYSA-N 489.670 5.067 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc(N3CCCC3=O)cc2)n1-c1ccccc1 9470725 HWFWOYBDHZYREO-UHFFFAOYSA-N 484.581 5.045 0 40 JKAB CCOC(=O)N1CCC(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C)c2)CC1 9475208 DNAJFLPLRJJROS-UHFFFAOYSA-N 455.562 5.429 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nc(-c3cccs3)n[nH]2)cc1 9491109 NTQLLJCZCAJULP-HXUWFJFHSA-N 475.599 5.012 0 40 JKAB CSc1nc(NC[C@@H]2CCCO2)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 9498536 RXXGEGHFSLILRU-AWEZNQCLSA-N 472.680 5.602 0 40 JKAB CCn1c(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1OC 9561797 JVAQBBVJMPJJQA-OAHLLOKOSA-N 465.604 5.216 0 40 JKAB COc1ccccc1NC(=O)CSc1ccc(-c2sc(-c3ccc(F)cc3)nc2C)nn1 9578152 YZALIVORQZEHJZ-UHFFFAOYSA-N 466.563 5.454 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C(C)C)cc2)s1 9590877 IJYVBGJAZHJRLN-ZJSXRUAMSA-N 467.432 7.185 0 40 JKAB Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1cccc(C)c1C 9668120 KWXXIAQWNMDYAA-UHFFFAOYSA-N 461.612 5.781 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1sc2cccc(F)c2c1COC 9700880 GAEPRXDWXHCDLU-UHFFFAOYSA-N 488.581 5.073 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1nc(-c2cc(F)ccc2F)cs1 9714288 YGFDTVSVDGTCHF-UHFFFAOYSA-N 475.571 5.474 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(-c3cccs3)n2C2CC2)c2ccccc2)c1 9746052 IPPQUIAFULTPNG-QFIPXVFZSA-N 460.628 6.430 0 40 JKAB C[C@@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)c1ccccc1 9780875 PUXBJFHQJQQNSR-QHLBDZCJSA-N 483.321 6.341 0 40 JKAB C[C@@H](CNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)c1ccccc1 9781480 SQWAJIAIQUMJAG-INIZCTEOSA-N 498.439 5.648 0 40 JKAB Cc1cc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1NS(=O)(=O)c1ccccc1 10315293 WPWABXUOKFWDTC-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)N1CCN(c2ccccc2Cl)CC1 11405991 DNUYBAWZALXEEO-UHFFFAOYSA-N 475.976 5.639 0 40 JKAB CCOc1cc(Br)c(CC(=O)Nc2cc(Cl)c(OC)cc2OC)cc1OCC 11602174 QWFVXPFJBPAZNL-UHFFFAOYSA-N 472.763 5.098 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc(Cc2ccccc2)cc1 11617467 QLDYJZWXRMBAMW-UHFFFAOYSA-N 474.585 6.884 0 40 JKAB Brc1cc(Br)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1cccnc1)O2 12042946 RVMWUZKNGZGTDU-CTNGQTDRSA-N 485.179 5.849 0 40 JKAB Cc1cccc(C)c1NC(=O)c1nnn(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)c1C 12274510 UZZYQDVHZSLGBG-UHFFFAOYSA-N 457.921 5.906 0 40 JKAB Cc1nc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2[C@H]([C@H]4CC[C@@H]2C4)[C@H](c2cccc(C(=O)O)c2)N3)oc1C 12372701 YSEYIDAXQSRKGV-XFXJRTLBSA-N 493.585 5.087 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2F)C(=O)c2ccco2)cc1OC 12478873 NDFXSLBXWLKVHM-AREMUKBSSA-N 494.563 5.269 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)ccc3o2)c(Cl)c1 12628780 YTMOQBADLNEWBK-UHFFFAOYSA-N 452.766 6.404 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NCc2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1 12644659 ZEZHUCDPALDIER-UHFFFAOYSA-N 470.598 5.511 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc2nc(Cc3ccccc3)n(Cc3ccc(Cl)cc3)c(=O)c2c1 12834070 XEOBWVJXWPDZQV-UHFFFAOYSA-N 494.982 6.333 0 40 JKAB Cc1ccc(CN2CC(=O)N3C[C@@H](c4ccc(Cl)cc4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 12877772 LLTYPJLGTIBKMW-IADCTJSHSA-N 483.999 5.361 0 40 JKAB biogenic O=C(CSCc1csc(-c2cccc(Br)c2)n1)N1CCC(c2ccccc2)=N1 12908602 UUECOZHRTGSZCV-UHFFFAOYSA-N 472.433 5.442 0 40 JKAB COc1cc(NC(=O)C2(c3cccc(F)c3)CCCC2)c(OC)cc1NC(=O)c1ccccc1 12974447 SERWSPTUVIKLQA-UHFFFAOYSA-N 462.521 5.546 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(OC)cc2OC)cc1 13025532 RTORCWTVWFXDPQ-SANMLTNESA-N 492.572 5.142 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)c1 13128937 XNSJHPVOOYSXSP-UHFFFAOYSA-N 491.565 5.184 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)c2Cl)cc1 13129055 MUGZZMAXTZKDOD-UHFFFAOYSA-N 495.004 5.429 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CSc2nnc(Nc3ccc(F)cc3)s2)cs1 13163397 GKLQFURNHHJXCR-UHFFFAOYSA-N 487.607 5.863 0 40 JKAB CCc1ccccc1N(C(=O)c1ccc2c(c1)OCCO2)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1 13496069 KSVKHVGNVWPIQR-AREMUKBSSA-N 490.575 5.462 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13498255 WWTQYPGOQAEKMI-AREMUKBSSA-N 462.615 5.441 0 40 JKAB Cc1cccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)c4ccc(C(C)C)cc4)sc3nc12 13513767 OOXHNDXLWTYRIS-UHFFFAOYSA-N 485.653 6.587 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)c(-c2cccs2)n1)C(=O)c1ccc2c(c1)CC(=O)N2 13566470 BRRJEIYFEBGHAM-GFCCVEGCSA-N 464.597 5.187 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1[C@@H](C)Oc1ccccc1 13850111 ZQKDDAKIRURFJN-CYBMUJFWSA-N 484.931 5.841 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 14272514 CJXCPTUUAUDKPP-UHFFFAOYSA-N 458.473 6.521 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c1 14276176 UEWZPLUGIAUOJG-UHFFFAOYSA-N 487.581 5.991 0 40 JKAB CC(=O)c1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 14414599 UZRVCAAEPCKGPT-UHFFFAOYSA-N 499.032 5.297 0 40 JKAB COc1cc([C@@H]2CC(=O)Nc3sc4c(c32)CC[C@H](C(C)(C)C)C4)ccc1OCc1ccccc1F 15106920 DMJFNVKGWUVIKO-FPOVZHCZSA-N 493.644 7.100 0 40 JKAB CCCCCCc1ccc(-c2csc(NC(=O)CSc3nnc(C(F)(F)F)n3C)n2)cc1 15279615 VTOWVVLPNUIYQG-UHFFFAOYSA-N 483.585 5.811 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2c1CCN(Cc1ccccc1)C2 15823483 QFHNLYHRNDQRJP-UHFFFAOYSA-N 460.599 5.224 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CCS(=O)(=O)c4ccc(F)cc4)cc3)sc2c1 16047962 RMUXNOFOOBHYHT-UHFFFAOYSA-N 454.548 5.213 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)O[C@H](C(=O)Nc3cc(C)on3)c3ccccc3)c2Cl)cc1 16114376 XQICVNZXMVIWPN-QFIPXVFZSA-N 478.936 5.035 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cc(NC(=O)c4ccc(Cl)cc4Cl)ccc3Cl)nc2c1 16610590 ANOITSKKPBAVQV-CYBMUJFWSA-N 473.787 8.221 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)cc1OCC 16750295 WHNFWKDAZMONBE-AREMUKBSSA-N 493.600 5.731 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccc(OC)cc2)cc1 16789067 FWQMRYXVQGKRAD-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccc(C)cc2)cc1 16789390 RETXXASYHBYROQ-UHFFFAOYSA-N 496.995 5.986 0 40 JKAB CN(C)CCCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2ccc(Br)cc2s1 16837416 CKVBAHFAFFLCRI-UHFFFAOYSA-N 472.452 5.536 0 40 JKAB CCCCN(CCCC)C[C@@H](O)c1cc(Cc2ccccc2)nc2c(Cl)cc(Cl)cc12 16980083 UNCMEBVGTSPEPE-RUZDIDTESA-N 459.461 7.068 0 40 JKAB CC(C)(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1 17083408 BZDUNFOMNOPXKN-MHZLTWQESA-N 492.413 5.754 0 40 JKAB O=C(CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1ccc(C(F)(F)F)cc1 17200910 FRTNNSFHTCZKMT-UHFFFAOYSA-N 489.563 5.794 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C)[C@H](C)c3nc4ccccc4s3)n2C(C)C)cc1 17534600 RLKWILCNPRTKQR-MRXNPFEDSA-N 481.647 5.456 0 40 JKAB CCCCCCC(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 18240477 MBUBVWMVHXMTKC-FZDFQQAASA-N 479.576 5.959 0 40 JKAB Fc1ccccc1-c1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2n1 19815146 JTGHAJRVLNHFLU-UHFFFAOYSA-N 474.583 6.348 0 40 JKAB C[C@@H](CC(=O)N[C@H](C)c1ccccc1)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19831360 PACWPPZKIUYVHD-LOSJGSFVSA-N 483.656 5.214 0 40 JKAB CSc1ccc([C@H](C)NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20011502 YISXQANBFQYMFL-NRFANRHFSA-N 482.671 5.094 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(CC(C)C)cc1 20167984 AIHDAPMXABDLBI-KIZRIRGWSA-N 483.630 5.784 0 40 JKAB CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 20168161 XEFTURXBGVCKDL-ALGWMNEGSA-N 463.555 5.430 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20458311 IBEYWEZPMJWEPT-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB CC(C)C[C@@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 20459202 QHWDXTWDIGYWHW-HHHXNRCGSA-N 478.658 5.909 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)c1 20528924 MRLSTBMRDAAMBA-LJQANCHMSA-N 472.029 5.464 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccc(Cl)cc3)CC2)N=C1c1ccc(OC)cc1 20578161 WTUZHPRSIFLIJW-UHFFFAOYSA-N 471.026 5.717 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)cc1 21796708 KBFXXCYHIIRBQO-UHFFFAOYSA-N 487.607 5.667 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccc(OC)cc1 21937101 GMSANOGNALYHPS-BJKOFHAPSA-N 498.608 5.047 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1sc(-c2ccsc2)nc1C)c1ccccc1 22001600 FPSPYYLQNHOHEU-NRFANRHFSA-N 478.595 6.116 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22431954 DKIGWRFGNLJBOM-VWLOTQADSA-N 485.049 5.728 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2ccc(C(F)(F)F)cc21 23469767 KGDIAVZQJQDUDV-UHFFFAOYSA-N 453.486 5.213 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1Cl)N[C@@H]1CCCc2ccccc21 25424792 JDNVLQFCDNWHAH-HSZRJFAPSA-N 484.379 5.923 0 40 JKAB Cc1cccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Sc2ccc(Cl)cc2)c1 28293345 NMCGDCPATRRULI-UHFFFAOYSA-N 496.032 7.273 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)N1CCCCC1 32981774 ZVMQACKIEQLYFF-UHFFFAOYSA-N 450.560 5.214 0 40 JKAB CCOc1cc(/C=C2/SC(=N)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 33419681 IGASRKHQDOHIRH-FRKPEAEDSA-N 457.766 5.763 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)cc4F)C3=O)o2)cc1 34829203 LYLYCBUODQGHMO-SRZZPIQSSA-N 482.464 5.102 0 40 JKAB COc1ccc(N2C(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3)SC2=S)c(OC)c1 35039282 QCYHPGCOSQYCEG-YDZHTSKRSA-N 498.025 6.342 0 40 JKAB COc1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)cc1 35681701 JDGYDMRUSRLMKG-UHFFFAOYSA-N 454.961 6.404 0 40 JKAB O=c1/c(=C/C=C/c2ccccc2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 40033005 SCXHCPJTFOKHHC-DBUDXQGVSA-N 464.565 5.123 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Sc3nncs3)cc2)cc1OC 40150650 ICSVPGPASCALMF-UHFFFAOYSA-N 480.409 5.502 0 40 JKAB Cc1cc2nc(CSc3ccccc3NC(=O)Nc3cccc(Cl)c3C)cc(=O)n2o1 41089692 UPXQMQGNIAHFBM-UHFFFAOYSA-N 454.939 5.494 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccc(C)cc3)n2-c2cccc(C(F)(F)F)c2)cc1 44087783 BIDFPBXPNSRCMC-UHFFFAOYSA-N 481.543 6.906 0 40 JKAB CCCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)Nc2ccc(Br)cc2)C1 44803813 NUYQQJYUNPOGJT-INIZCTEOSA-N 469.383 5.036 0 40 JKAB CCCOc1ccc(C(=O)CCC(=O)NCc2cccc(Cn3cnc4ccccc43)c2)cc1 48341443 COINHGOVUVMOQJ-UHFFFAOYSA-N 455.558 5.153 0 40 JKAB Cc1cccc(-c2nc(C)c(-c3cc(C(=O)N4CCN(c5cccc(C)c5C)CC4)[nH]n3)s2)c1 49002324 YFZLGDDLRHENGT-UHFFFAOYSA-N 471.630 5.396 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(c2nc3c(-c4ccc(F)cc4)csc3c(=O)[nH]2)CC1 49421041 SRASEBOXXUDAHO-UHFFFAOYSA-N 454.958 5.079 0 40 JKAB COc1cccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cccc(Cl)c4)c3)cc2)c1 49422231 QDHDZTGCYZHAIN-UHFFFAOYSA-N 474.948 5.027 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640718 WLPLKJZQNJYJLT-SANMLTNESA-N 470.621 5.482 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641695 BBFOWOUAWORALJ-AREMUKBSSA-N 488.611 5.539 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642185 IUGBVRNSVYJUAP-VWLOTQADSA-N 488.611 5.539 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4ccccc4C)ncc3S2(=O)=O)cc1 67260148 CGCORFYBQVMKOJ-UHFFFAOYSA-N 473.623 5.762 0 40 JKAB Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)c4ccc(-c5ccccc5)cc4)c(C)c3s2)n1 72228630 XOTRQMKUZXPRNA-UHFFFAOYSA-N 452.583 6.635 0 40 JKAB COc1ccc([C@@H]2CC(c3cccc(Br)c3)=N[C@H](c3ccc(Cl)cc3)N2)cc1 80324756 KCCCROABWFVQOV-JTHBVZDNSA-N 455.783 6.334 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(Cl)cc4)C3=C(O)C2)cc1 100426190 CJMBTDBHGMGPLC-PIIWDFAUSA-N 472.972 6.919 0 40 JKAB CC[C@]1(C)Cc2ccccc2-c2[nH]c3nnc(SCC(=O)Nc4cc(Cl)ccc4C)n3c(=O)c21 101141643 QYKNYOMMOUXBNK-RUZDIDTESA-N 494.020 5.001 0 40 JKAB COc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O 101173325 IXBALEIDQQGARE-FKBYEOEOSA-N 469.324 5.053 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@H]1c1ccc(F)cc1 101468004 RSNIEKVOYQDHIZ-JPZYQRIQSA-N 496.626 8.083 0 40 JKAB Cc1cc(C(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c(C)n1C[C@@H]1CCCO1 102226522 HDQDXZPHPWINIF-HUWOBIQISA-N 492.454 5.134 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1Cl 102702891 ONSLCKWIYPZTSG-BHDDXSALSA-N 453.325 5.353 0 40 JKAB C[C@@H](OC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(=O)Nc1ccc(Cl)cc1Cl 102999351 OSBMPIVUDURHCK-GHFYHJRKSA-N 472.412 6.402 0 40 JKAB CCCCCCc1c(C)c2ccc(O[C@@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(C)c2oc1=O 103468275 UGEYFXNCYJMMDU-PCCBWWKXSA-N 485.621 5.307 0 40 JKAB CC[C@H](C)[C@@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccc(Cl)cc3F)N2C1=O 106420283 UDEQFDJIGZXUEQ-QUJCMNEKSA-N 472.973 5.244 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 107699969 CBNAEUZVLFHCKD-UHFFFAOYSA-N 485.824 5.876 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Cl)c(O)c(I)c3)N21 222687851 QPYSRKPVSHEWSD-KNXALSJPSA-N 485.778 5.025 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Cl)c(O)c(I)c3)N21 222687917 QPYSRKPVSHEWSD-HFBAOOFYSA-N 485.778 5.025 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 222750058 LCTUCKUFIOGBIL-HXUWFJFHSA-N 471.812 5.358 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 222790859 AGTPJXIPYYINQV-MHZLTWQESA-N 460.593 5.089 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 222800054 LBNFDDVBDMDUIA-HXUWFJFHSA-N 455.813 5.521 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222945754 RJBZLIWTCLPQEK-INIZCTEOSA-N 467.462 5.726 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc2O1 222977915 XIPIEGJLKXXPFD-NRFANRHFSA-N 493.069 5.393 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1 223209811 APBKLUKPNZWYGM-MUUNZHRXSA-N 472.629 5.239 0 40 JKAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(CSc2ccccc2)cc1 223283497 NFONDPXZINKOBH-DEOSSOPVSA-N 484.643 5.171 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 223360216 GKTAQYFYRRIBKN-NEEKEDPPSA-N 498.711 6.606 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 223419678 ZLURHLFPKQFJFJ-MRXNPFEDSA-N 485.452 5.699 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 223653910 SIBUGNMGODILJG-HFZDXXHNSA-N 478.633 5.473 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 223750554 MGWVMOXJXMBONC-RPWUZVMVSA-N 483.622 5.668 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 223879734 FRCPCRHLRNPMPK-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 223963064 QKBQRTUJLUIIPZ-MRXNPFEDSA-N 451.394 5.049 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224032489 BXTCRQSHCXBECB-LOSJGSFVSA-N 489.984 6.209 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 224195123 GXNVOMREZJCGLV-DNQXCXABSA-N 467.623 5.968 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224482755 UBHLFNQGKMGOTM-DNQXCXABSA-N 489.984 5.959 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(C)cc3)o2)c1 224527599 HHGLHSNRAACACW-RPBOFIJWSA-N 473.623 6.320 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1COc1ccc(Cl)c(C)c1 224545644 MBTYYJHNYWFTOY-UHFFFAOYSA-N 453.922 5.665 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 224596562 OLAPJVDLRRFQPI-GOTSBHOMSA-N 481.408 6.062 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1Br 224693941 KFNQKWCFULDORH-LJQANCHMSA-N 489.454 5.203 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)ccc1Br 224939884 AYJLYXMRZAHGDZ-DNQXCXABSA-N 490.426 6.590 0 40 JKAB COc1ccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224976844 NGFATZCBGNSTBP-NRFANRHFSA-N 480.649 5.238 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 225218179 YZZVPSSWDWOKKM-HSZRJFAPSA-N 479.423 5.931 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225265699 OUNHICMAMSTZJD-SSEXGKCCSA-N 482.668 5.935 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225270067 LYRJJGFXFLVFKL-HKBQPEDESA-N 496.695 6.243 0 40 JKAB COc1cc2c(cc1OC)-n1cccc1[C@@H](c1ccc(NS(=O)(=O)c3cccs3)cc1)CC2=O 225382616 DJRISQIUARIKPV-GOSISDBHSA-N 494.594 5.075 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 225536006 SXHRBHDIVPLGCG-INIZCTEOSA-N 453.435 5.169 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 225536107 QJRGDDBZMWDLLU-MRXNPFEDSA-N 453.435 5.169 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225618296 HFQDNWFWCHIXMA-VWLOTQADSA-N 493.047 5.402 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 225641346 HDXPQSYJHFGXSN-YCRPNKLZSA-N 469.840 5.911 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)cc1 225651867 BRLBAIRSAKHUFD-WUFINQPMSA-N 495.652 5.490 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225729858 SWLFWVRDGOXFHF-MUUNZHRXSA-N 488.697 5.890 0 40 JKAB CCCOc1ccc(-c2nc3sc(=Cc4ccc(-c5cccc(Cl)c5)o4)c(=O)n3n2)cc1 254700214 JKSPZDUEHNQFHO-UHFFFAOYSA-N 463.946 5.068 0 40 JKAB COc1cccc(CN(C(=O)COc2c(Br)cccc2C(=O)O)[C@H](C)c2ccccc2)c1 257215657 CRBKNFOFQNOQAC-QGZVFWFLSA-N 498.373 5.325 0 40 JKAB Cc1ccc(C(=O)N2CCOC[C@H](Cc3ccc4ccoc4c3)C2)cc1NCc1ccncc1 257319729 VTVOJTGIXITLSC-HSZRJFAPSA-N 455.558 5.080 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccccc2)cc1 260945396 UVWBFMHWICARRD-JOCHJYFZSA-N 480.630 5.083 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(C)C)cc1)c1ccc(Cl)cc1 408528143 CRDICBWVEKSJEV-UHFFFAOYSA-N 487.021 5.614 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408558315 SYHOTXKMGOGKTP-UHFFFAOYSA-N 479.791 6.593 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(CNc2ccc(C)c(Cl)c2)cc1Br 408558776 VNZUHCGLUWBGHW-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 408563150 UFDAPKLBVHQVKW-UHFFFAOYSA-N 450.775 5.321 0 40 JKAB O=C(c1ccc(CSc2ccccc2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408574936 MURFAMZAKZQPDP-UHFFFAOYSA-N 456.533 5.960 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 408679874 MCHDIAPDCQTCFO-QGZVFWFLSA-N 492.519 5.529 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 408681870 UTARXFUFPXNLMY-QFIPXVFZSA-N 488.993 5.254 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1 408696046 VLVFHRSUNAUQLI-UHFFFAOYSA-N 484.918 6.771 0 40 JKAB CCOc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2cccc(Cl)c2)cc1 408696920 GFTNAGNWEBJJCB-UHFFFAOYSA-N 461.905 5.026 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2cccc(C)c2)c1 408697110 HMUUXKHOYBYCJL-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)cc3C)n2)c1 408697969 KMMDXMBNWBEJRM-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2cccc(Cl)c2)cc1 408698551 OAGONBORTBPUJU-UHFFFAOYSA-N 487.774 6.546 0 40 JKAB O=C(COC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1)c1ccc(Cl)cc1 408699078 UMGCWHRWOKAPQP-UHFFFAOYSA-N 496.748 5.390 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)N(CN3C(=O)c4ccccc4C3=O)c3ccccc3Cl)sc2c1 408846855 ROACLYURBOSKJE-UHFFFAOYSA-N 495.387 6.417 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O)Nc1ccc(F)cc1 408880264 FUDMEOUFFABDBN-GRSHGNNSSA-N 491.327 6.068 0 40 JKAB COc1cc(C(=O)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc(OC)c1OC 408974641 FVBBESOWZNBPOY-UHFFFAOYSA-N 491.547 6.242 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc(C)c3)C(C)C)n2CC)cc1 409061421 XAIMUIWTNLALGZ-QHCPKHFHSA-N 479.650 5.027 0 40 JKAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)C(C)C)c1 409066136 HGOVIMAQFMRWMD-XMMPIXPASA-N 487.629 5.135 0 40 JKAB O=C1Nc2ccccc2S/C1=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1 409103402 BHKTWYYNBCPHJR-MTJSOVHGSA-N 482.355 5.812 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCc1cccc(Cl)c1 409109446 FBIRHLMENOBERL-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1OCc1ccc(Br)cc1 409122412 YEWAHQCNINVJSM-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1 409181537 CVFLWNNOFYVBRV-MHZLTWQESA-N 499.950 6.382 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)C(=O)O2)cc1Cl 409197833 PSNUWDZEPLMRBX-MTJSOVHGSA-N 452.293 5.866 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)cc1C 409360787 NHSKXOHRFNYCSO-UHFFFAOYSA-N 481.474 5.903 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409393776 YABAJEBNRLHANQ-LLVKDONJSA-N 482.216 5.340 0 40 JKAB O=C(O)c1ccc(CN(CCc2ccncc2)C(=O)OCC2c3ccccc3-c3ccccc32)cc1 521396590 GVJCMNAGDKKVHN-UHFFFAOYSA-N 478.548 5.774 0 40 JKAB Cc1nc(Nc2ncc(Cc3ccccc3)s2)cc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)n1 585262608 IBAQDJPHEUXRQT-JOCHJYFZSA-N 475.662 5.862 0 40 JKAB CCc1oc2ccccc2c1CN1CCC2(CCCCc3ccccc3OCCN(C)C2=O)CC1 643562076 ACRLEBVQYBJTMM-UHFFFAOYSA-N 474.645 5.841 0 40 JKAB CCN1CCCCN(C(=O)c2c(Cl)cccc2Cl)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562221 MTUIGFZUYFCDDK-GGAORHGYSA-N 489.443 6.082 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCOc3cccc(F)c3)Cc3ccccc31)N2CC 2037940809 DCCRSEFSZMHRIO-RPBOFIJWSA-N 495.639 5.013 0 40 JKAB O=C(NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)OCc1ccc(Cl)cc1Cl 840511 NLRHSSZMRWGNMW-BBITVKMKSA-N 493.346 5.027 0 40 JKAB CCOc1ccccc1NC(=O)c1sc(NC(=O)c2ccccc2Cl)c(C(=O)OC)c1C 872078 DDWSLNVTSYFIKR-UHFFFAOYSA-N 472.950 5.400 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=S)Nc3ccc(F)cc3)cc2c1 920163 UOSHQJVPHPUNQJ-UHFFFAOYSA-N 475.589 5.426 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)c(OC)c1 1080673 IEQHBJQTPGJDJS-SANMLTNESA-N 468.557 5.598 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n12)CC[C@H](C)C3 1376538 QNKUFYQOGVRXJG-ZDUSSCGKSA-N 495.630 5.047 0 40 JKAB CC(=O)c1cc2c(cc1NC(=O)CSc1ncc(-c3ccccc3)n1-c1ccccc1)OCO2 1432420 ZCIINOCESBEGTR-UHFFFAOYSA-N 471.538 5.201 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)OCC(C)C)cc2)sc2c1CCCC2 1785129 NEDSKLBOFPTOMK-MRXNPFEDSA-N 473.591 5.022 0 40 JKAB CCc1cc(I)ccc1NC(=O)c1ccc(OCc2ccccc2)cc1 1858241 ZJZWEYNQQMLFSH-UHFFFAOYSA-N 457.311 5.685 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1 1861157 LVMCNNOYQHFGDH-DHZHZOJOSA-N 481.379 7.586 0 40 JKAB COc1cccc(-c2nc(C(=O)NCCc3ccc(Cl)cc3)cc3c2[nH]c2ccccc23)c1 2116784 QYABSHBHWRQNOA-UHFFFAOYSA-N 455.945 6.018 0 40 JKAB biogenic Cc1cccc2c(C(=O)Oc3ccc(Cl)cc3)cc(-c3ccc(Br)cc3)nc12 2324354 XONDGZCLTLFWOT-UHFFFAOYSA-N 452.735 6.845 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCCCC4)c(Cl)c3N2)cc1OC 2475894 SYGTWAUQXVWOFG-RHSMWYFYSA-N 486.922 5.230 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1C 2624045 DKGMDVNJDWFTLI-GOSISDBHSA-N 493.604 5.185 0 40 JKAB Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)c4ccccc4)ccc3Cl)cc2s1 2639326 WCXHFSIMJBENOZ-UHFFFAOYSA-N 471.991 5.336 0 40 JKAB aggregator CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(OC)c(OC)c(OC)c1 2680299 IEZWOUSPFBZLIH-UHFFFAOYSA-N 459.495 5.009 0 40 JKAB O=S(=O)(c1ccccc1)c1cnc2ccccc2c1N1CCN(c2ccc(Cl)cc2)CC1 2713160 JLYZFSPKKYJXOQ-UHFFFAOYSA-N 463.990 5.048 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4)cc3N2)cc1OC 3011038 VSUMWZAIVMTQNV-DNVCBOLYSA-N 480.874 5.466 0 40 JKAB CS(=O)(=O)c1cnn(-c2ccc(Cl)c(Cl)c2Cl)c1-c1ccc(Cl)c(Cl)c1 3051146 ZFOCXZHWGGSPKB-UHFFFAOYSA-N 470.592 6.210 0 40 JKAB CCCc1cc2c(OC(=O)c3ccccc3)c(-c3ccc(C(=O)OCC)o3)c(=O)oc2cc1OC 3071741 MCWYSQKHGMOARK-UHFFFAOYSA-N 476.481 5.410 0 40 JKAB biogenic O=C(NCCNCc1ccccc1)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12 3216506 CISLKWHYVOPICM-UHFFFAOYSA-N 484.814 6.382 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1cccc(Oc3ccccc3)c1)CC2 3225987 RYXJXZJDOMUOAC-HHHXNRCGSA-N 471.578 6.346 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)Cc4ccc(Br)cc4)cc3)sc2c1 3244135 ZMMZKGOAYLUYOX-UHFFFAOYSA-N 495.398 5.759 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 3260645 NMYNIHFPGUXJAA-VWLOTQADSA-N 494.975 5.387 0 40 JKAB COc1cc(-c2nnc(SCc3csc(Nc4ccc(C)cc4)n3)o2)cc(OC)c1OC 3293081 TWHCBYSXHDIKRM-UHFFFAOYSA-N 470.576 5.563 0 40 JKAB CCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3ccccc3-c3ccccc3)nnc12 3439824 OOUBLJSXNJDGKJ-GOSISDBHSA-N 483.597 5.241 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4ccccc4Cl)ncnc32)cc1 3658776 WDVGJBAGKIFACR-UHFFFAOYSA-N 472.013 7.432 0 40 JKAB CCOc1cccc(OCC)c1NC(=O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12 6631339 CLLRNRVCLMBTRY-UHFFFAOYSA-N 477.561 5.964 0 40 JKAB COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc(OC)c1OC 6906126 BBZHTFDZXLMTDG-VAWYXSNFSA-N 482.458 5.601 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Br)cc4)cc3n2)cc1 8437806 XQYUFWQDXVAJKU-UHFFFAOYSA-N 493.405 5.852 0 40 JKAB O=C(c1cccnc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 8444305 DREAZDBEZRPZSW-JNLFVNFDSA-N 462.380 6.825 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O 8455229 QCXNNNINRUAKEF-JLEDGRNUSA-N 470.657 6.375 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3c([nH]c4ccccc43)c2=O)cc1 8601108 VGVXZELMNJTBIC-UHFFFAOYSA-N 498.608 5.613 0 40 JKAB COc1ccc(/C=C/C2=NN(c3nc(-c4ccc(F)cc4)cs3)[C@](O)(C(F)(F)F)C2)cc1 8754084 KNZLPCKSGUOLNU-NSRPMIOYSA-N 463.456 5.488 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1F)c1ccccc1Cl 8810399 GMJAKOLVKBSYAR-UHFFFAOYSA-N 472.847 5.551 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ccccc1-c1ccccc1 8862146 JDCANRSYUZTLPJ-QGZVFWFLSA-N 460.628 6.052 0 40 JKAB Cc1cccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)ccc4C)cc3)CC2)c1 9063049 UPJPWTWFZNTVND-UHFFFAOYSA-N 491.657 5.263 0 40 JKAB CCCCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9068398 GZKOLXBHKFTEJG-AHKZPQOWSA-N 497.422 7.423 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 9088517 REKKDLLFGMDEPU-AAEUAGOBSA-N 495.741 6.817 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)c(OC)c1 9099317 CBZSECDZROFGPU-UHFFFAOYSA-N 457.602 5.615 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)nnc1-c1ccccc1Cl 9126426 OXIAPPXCODOXPO-UHFFFAOYSA-N 477.977 5.119 0 40 JKAB COc1c(C(=O)NC(=S)Nc2nc3ccccc3s2)cc2ccccc2c1Br 9142433 AEOGAYKPDXPHMC-UHFFFAOYSA-N 472.389 5.347 0 40 JKAB C[C@H](c1nnc(SCc2cc(Cl)c3c(c2)OCCCO3)n1-c1ccc(F)cc1)N(C)C 9154540 YUISYUSAHMUFDA-CQSZACIVSA-N 462.978 5.136 0 40 JKAB CC(C)(C)c1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccco2)cc1 9158418 PHFJQGXJSQLFOS-JOCHJYFZSA-N 492.369 6.191 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(OCCC(C)C)c2)c1 9161101 YMPHTHOGOVFYDL-VWLOTQADSA-N 488.971 6.325 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc(OCCC(C)C)c2)c1 9161378 KOZDFOBAEXVYQR-MHZLTWQESA-N 482.580 6.288 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2ccc3ccccc3c2)C1=O 9233172 LMJCAUOWABLFOZ-YZSQISJMSA-N 453.563 7.018 0 40 JKAB CCOCc1c(C(=O)Nc2nc(-c3ccc(CCNC(C)=O)cc3)cs2)oc2ccccc12 9254257 SOBSVCJQSQHXOG-UHFFFAOYSA-N 463.559 5.024 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccc(F)cc2)C[C@@H](c2ccc(C)cc2)N3)cc1 9291330 WQPRQOKXJIPKOR-HNDSWVKRSA-N 483.547 5.532 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nnc2-c2cccc(C)c2)cc1 9308114 AMZRGGYFUYPDMW-UHFFFAOYSA-N 486.641 6.496 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2ccc(CN3CCCC3)cc2)cc1 9336458 PQAQPNGZXRWGQN-UHFFFAOYSA-N 473.642 5.252 0 40 JKAB Cc1cc(NC(=O)CSc2cn(Cc3ccc(Br)cc3)c3ccccc23)no1 9391726 UXZXYGKTHAMXPK-UHFFFAOYSA-N 456.365 5.479 0 40 JKAB COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9404551 UITFHADNPQSWOW-UHFFFAOYSA-N 498.626 5.019 0 40 JKAB COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cccc(Br)c2)c1 9413738 YHNWLOWTNGGNOI-UHFFFAOYSA-N 465.303 5.709 0 40 JKAB Cc1ccn2c(=O)cc(COC(=O)c3ccccc3Sc3ncnc4sc(C)c(C)c34)nc2c1 9464917 GLBSVDPBZWYUAH-UHFFFAOYSA-N 488.594 5.133 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c3cc(C)cc(C)c3n2)cc1 9499211 VGZXIRDBBBSDRE-UHFFFAOYSA-N 451.353 7.086 0 40 JKAB CCOc1ccc(-c2nnc(SC(F)F)n2CCC(=O)N[C@H](C)c2ccc(F)cc2)cc1 9515891 SOSBFZAQIJUMPU-CQSZACIVSA-N 464.513 5.065 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3[C@H](C)CC)nnc2-c2cccnc2)cc1 9561811 DITNHTCJHWHGPG-LJQANCHMSA-N 487.629 5.972 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2)n1Cc1ccccc1 9584738 SWUCACOGLLAASR-MRXNPFEDSA-N 452.967 5.668 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2ccc(Cl)cc2)n1 9635932 ICGHASLKYDDEMP-ROMGYVFFSA-N 468.738 6.037 0 40 JKAB Cc1cc(OCCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)cc2)ccc1Cl 9678699 USXUUIOVKJSVAV-MRXNPFEDSA-N 495.044 6.586 0 40 JKAB CCOc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)o2)cc1 9684522 IWVUTGFAJOHHIE-GFCCVEGCSA-N 488.541 5.656 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(C3CC3)n2Cc2ccccc2)cs1)c1ccc(C)cc1C 9714180 CHNUFPPPPGMUCF-UHFFFAOYSA-N 489.670 6.254 0 40 JKAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C)c(C)c2)c2sccc23)cc1 9969995 RTSLKESDSOBQHT-UHFFFAOYSA-N 463.588 5.095 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccccc1CCc1ccccc1 9986022 XCUCGQICWITLPN-UHFFFAOYSA-N 453.542 5.070 0 40 JKAB O=C(c1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1cc2cc3c(cc2nc1Cl)OCCO3 12140162 MERMHDUGGCPAHI-QHCPKHFHSA-N 469.928 5.651 0 40 JKAB CCOC(=O)C[C@H](NS(=O)(=O)c1ccc(C2CCCCC2)cc1)c1ccccc1Cl 12413293 IIRBCJZKHMCNTM-QFIPXVFZSA-N 450.000 5.361 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1nc2ccccc2s1 12469721 LNXUNXRZHMKHCL-UHFFFAOYSA-N 469.016 6.352 0 40 JKAB CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 12542250 GCKPLLQUNZIZFI-DEOSSOPVSA-N 492.037 5.117 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(OCCC(C)C)cc3)ccc2C)c(C)c1 12546621 ZTYCRAVGNSZHHP-UHFFFAOYSA-N 480.630 6.090 0 40 JKAB CN(Cc1c(F)cccc1Cl)C(=O)CSCc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 12598697 SJZGVSIHNHHVCM-UHFFFAOYSA-N 488.009 5.336 0 40 JKAB O=C(CSc1nnc(C2CC2)o1)Nc1cc(-c2ccc3c(c2)CCC3)nn1-c1ccccc1 12600938 DIXODGYSKDALAU-UHFFFAOYSA-N 457.559 5.019 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 12617999 QNRBFWGZQWPMCN-RTBURBONSA-N 452.599 5.209 0 40 JKAB Cc1ccc(-n2c(S[C@H](C(=O)N3CCCC3)c3ccccc3)nnc2-c2cccnc2)c(C)c1 12619001 UXDWOJPYFWYDCY-DEOSSOPVSA-N 469.614 5.402 0 40 JKAB O=C(/C=C/c1cccc(C(F)(F)F)c1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1 12651284 ATSTVHSBXGUYPN-CCEZHUSRSA-N 464.531 6.416 0 40 JKAB CNC(=O)c1ccc(CN(CC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)Cc2ccco2)cc1 12761673 DJAYGRMZMBVMLA-QFIPXVFZSA-N 481.596 5.186 0 40 JKAB Cc1cc(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)c(C)n1[C@H]1CCS(=O)(=O)C1 12768657 JGAPVBUEJIBNHP-SFHVURJKSA-N 497.667 5.111 0 40 JKAB Cc1ccccc1Cn1cc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)cn1 12849338 GGOBVKCSMPJODD-FCHUYYIVSA-N 480.494 5.349 0 40 JKAB Cc1c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)oc2ccccc12 12975865 HMYNMWVZBRBGRG-GOSISDBHSA-N 451.523 5.293 0 40 JKAB CCOc1cc(/C=C/C(=O)c2ccc(O)c(CCCl)c2)cc(Br)c1OCC 13013636 NPIHLVSLUHSNOE-FNORWQNLSA-N 453.760 5.630 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nnc4c(Cl)cc(C(F)(F)F)cn34)[nH]c(=O)c2c1C 13112925 VSQCOXSGBJKNFP-QMMMGPOBSA-N 459.906 5.170 0 40 JKAB CCOc1cc(NC(=S)Nc2cccc(OC)c2)c(OCC)cc1NC(=O)c1ccc(C)cc1 13477520 PAIZXMTYRRASII-UHFFFAOYSA-N 479.602 5.862 0 40 JKAB aggregator CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494817 SLXYNJGXDDVQIE-AREMUKBSSA-N 484.648 5.708 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cc1cccs1 13498216 XOBZMGAQPHDTMR-DEOSSOPVSA-N 452.645 5.489 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc1 13787143 QLMCTJYHJOFIHO-YKSBVNFPSA-N 450.947 6.033 0 40 JKAB Cc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccc(Br)cc1 13898292 UXEWKNVVUCAJCX-UHFFFAOYSA-N 463.400 6.652 0 40 JKAB Cc1ccc(C)c(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 14166415 GMAXHMNXZVWXQV-UHFFFAOYSA-N 470.594 5.951 0 40 JKAB CC(C)C(=O)NC(=S)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 14269849 DSKRKCQDXULKCG-UHFFFAOYSA-N 452.761 5.380 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)cc1Br 14272370 GVXYIILNXULNPW-UHFFFAOYSA-N 451.320 6.135 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)CSc2ccc(Cl)cc2)CC1 14291184 NHVZMWWSONKOEJ-UHFFFAOYSA-N 466.434 5.029 0 40 JKAB CC(/C=C1\S[C@]2(NC1=O)Oc1ccccc1[C@@H]1CC(c3ccccc3)=NN12)=C\c1ccccc1 14904590 GFHBDGMTSVGDQD-MLTLDEBUSA-N 465.578 5.692 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)NC3CCCCC3)c2)c1)NC1CCCCC1 16399686 XAWPXDDICCEJEK-UHFFFAOYSA-N 498.649 5.428 0 40 JKAB Cc1ccc(NC(=O)Cn2nc(CSc3ccc(C)cc3)n(-c3ccccc3)c2=S)cc1 16769405 QICQMGPNHYMTSO-UHFFFAOYSA-N 460.628 5.951 0 40 JKAB O=C1CCCc2c1cc(C(=O)N(Cc1ccccc1)Cc1ccccc1)c(=O)n2-c1ccccc1 16957066 PVVAWUWTUHNXBA-UHFFFAOYSA-N 462.549 5.199 0 40 JKAB Cc1ccc(NC(=O)COc2cccc3ccc(N4CCC(Cc5ccccc5)CC4)nc23)cc1 17042076 AMXBALCKCOLHIC-UHFFFAOYSA-N 465.597 6.020 0 40 JKAB CCCCCCn1nc(C)c(C(=O)c2ccc(C(=O)c3c(C)nn(CCCCCC)c3O)cc2)c1O 17281874 OGFUKHQIFZUSHS-UHFFFAOYSA-N 494.636 5.730 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 19820465 HLTKOPOHYIPMBU-BJKOFHAPSA-N 473.960 5.048 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 20140280 BWVNWKUJEGEPOZ-UHFFFAOYSA-N 457.404 5.979 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)cc3)nc2c1 20314176 URSCYGPISVEIJP-SFHVURJKSA-N 471.626 7.259 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(CN2CCCc3ccccc32)cc1 20491395 VXQDLHPMEOMDKG-UHFFFAOYSA-N 468.338 5.496 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cccc(OC)c1OCc1ccc(Cl)cc1 22110644 CTZFUFDQOYNLAU-UHFFFAOYSA-N 482.993 5.601 0 40 JKAB COc1cccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 22276493 HTUWXNCZUBONDT-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 22430088 CTIIYXVIPYBDNB-LJAQVGFWSA-N 484.621 5.405 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(C)c(I)cc1C 22529182 ZISZHCSEWGLWHS-UHFFFAOYSA-N 450.103 5.476 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1ccccc1C 22572737 TYHWSYSNIIHSHT-UHFFFAOYSA-N 463.584 5.172 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)cc1 22748434 QBKAXSPSAJZXMC-LBPRGKRZSA-N 490.428 6.721 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(Br)o2)cc1 22757557 KKDWTBISFLZUOE-UHFFFAOYSA-N 497.172 6.373 0 40 JKAB CC(C)n1ncc2cc(NC(=O)c3ccccc3CSc3nc4ccccc4s3)cnc21 23053678 FDTIAJMYQWADAZ-UHFFFAOYSA-N 459.600 6.167 0 40 JKAB C[C@H](NC(=S)Nc1ccc(F)cc1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182530 KRQZGHJZOROACS-GAJHUEQPSA-N 472.630 5.265 0 40 JKAB COCCn1c(SCc2csc(-c3cccc(Br)c3)n2)nnc1-c1ccccc1 24826457 ADGMVFVNAKVLGO-UHFFFAOYSA-N 487.448 5.770 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 26124236 NWZQCLNJHQGUGM-UHFFFAOYSA-N 463.324 6.548 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 26124567 RDGYYOKVHDXLLM-UHFFFAOYSA-N 463.324 6.548 0 40 JKAB Cc1cc(C)c(OCC(=O)Oc2ccccc2-c2nc3scc(-c4ccccc4)n3n2)c(C)c1 27017132 GKEOSQAAEZOYQV-UHFFFAOYSA-N 469.566 6.034 0 40 JKAB CCOc1ccc2c(c1)sc(Cc1ccc(Cc3sc4cc(OCC)ccc4[n+]3C)s1)[n+]2C 27515236 JREVCQQJPSWYBT-UHFFFAOYSA-N 496.723 5.806 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2)CC1 32125047 JVJVSEIFGVGBOJ-UHFFFAOYSA-N 466.832 5.466 0 40 JKAB Cc1nn(COc2cccc(F)c2)c(C)c1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 32610182 PLQYQCAFHOVQKP-AWEZNQCLSA-N 452.313 5.388 0 40 JKAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 32808794 DKIVFOCQRSJTQG-DEOSSOPVSA-N 469.541 5.052 0 40 JKAB CCN(Cc1cccc(NC(=O)c2sc(NC(=O)c3ccco3)cc2C)c1)C(=O)OC(C)(C)C 32913193 SWTABNCBJYAFNJ-UHFFFAOYSA-N 483.590 5.911 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)cc1 33264926 KEDFPNXIDDOQJA-UHFFFAOYSA-N 484.625 5.657 0 40 JKAB Cc1ccc(-c2nc(Cn3nnc(-c4nc(-c5ccc(Br)cc5)no4)c3C)c(C)o2)cc1 33296874 IFHHLBARMQGFFG-UHFFFAOYSA-N 491.349 5.386 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 33665272 HOSPZAQWTFQBQX-BVYCBKJFSA-N 450.608 5.425 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/C(=O)N(c3cccc(C)c3C)C(=O)N=C2O)cc1OC 33719057 BRUDMQFWRSVSSV-FBJMNJBLSA-N 456.926 5.649 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc1)=NCC2 35623018 JEAJCKYPJYJTNJ-UHFFFAOYSA-N 467.928 5.728 0 40 JKAB Cc1ccc(-c2noc(-c3c(NC(=O)c4cc(-c5cccs5)on4)sc(C)c3C)n2)cc1 35671562 CHRABADMTLRPEK-UHFFFAOYSA-N 462.556 6.359 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1 39389028 FMKDIVCPEXQPSG-KRWDZBQOSA-N 497.060 6.822 0 40 JKAB O=C(C(=O)N1CCCc2cc(Br)ccc21)c1c(-c2ccccc2)[nH]c2ccccc12 40546342 YIPOWBLAKQFSLC-UHFFFAOYSA-N 459.343 5.760 0 40 JKAB Cc1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2ccc(Cl)cc2Cl)c1 41077211 PBEBHYLPIZJOFO-UHFFFAOYSA-N 458.301 5.042 0 40 JKAB Cc1cc2nc(CSc3ccccc3NC(=O)Nc3cccc(C(F)(F)F)c3)cc(=O)n2o1 41089697 VXBKPLXLAWIBQD-UHFFFAOYSA-N 474.464 5.551 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccccc1-c1ccccc1 48341207 ZORHLOPETHPUDQ-UHFFFAOYSA-N 477.589 5.843 0 40 JKAB Cc1oc2cc(OCCN3CCN(c4ccc(F)cc4)CC3)ccc2c(=O)c1-c1ccccc1 54307060 UVKAZCDDRULKBU-UHFFFAOYSA-N 458.533 5.109 0 40 JKAB biogenic CC(C)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 57488004 HGENDQCQVFHADX-UHFFFAOYSA-N 470.019 5.955 0 40 JKAB O=C(Cn1c(-c2cccs2)n[nH]c1=S)Nc1ccc(Sc2ccccc2Cl)cc1 58029132 NVJCXTILJPRBHR-UHFFFAOYSA-N 459.021 6.112 0 40 JKAB CCCn1c(S[C@H](C)C(=O)Nc2cccc(CSc3ccccn3)c2)nnc1-c1ccncc1 62587421 AXXTXBRPHOOLJF-GOSISDBHSA-N 490.658 5.557 0 40 JKAB CC(C)(C)OC(=O)N1CCN(c2ccc(-c3noc(-c4ccc(Cl)c(Cl)c4)n3)cc2)CC1 63111076 OJBLPWLHWCDHFN-UHFFFAOYSA-N 475.376 5.768 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3C)nc3ccsc3c2=O)c(C)c1 67217369 GLMGYJXPJOUBMJ-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB CCO[C@]1(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)C(c2ccccc2)=C1c1ccccc1 68603458 MFAOSMYHQAWLCC-QNGWXLTQSA-N 490.646 9.045 0 40 JKAB COc1cc(/C=C2/N=C(C34CC5CC(CC(C5)C3)C4)OC2=O)ccc1OCc1ccc(Cl)cc1 95948280 ROCKGQVNLGQHPJ-FOKLQQMPSA-N 477.988 6.440 0 40 JKAB O=C(CN1CCCC1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 95950296 ZDZGQWWJMSJHCF-WAXAOOOASA-N 468.428 6.212 0 40 JKAB COc1cc2c(cc1OC)CN(C(=O)COc1ccc3occ(-c4ccc(SC)cc4)c3c1)CC2 96116562 MIBLUTKZJOJNEN-UHFFFAOYSA-N 489.593 5.803 0 40 JKAB biogenic Cc1ccccc1Oc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 102085487 QTNVTSHMPDUSLU-RBZOMFCXSA-N 490.559 5.597 0 40 JKAB Cc1noc2c1[C@H](c1cc(Br)ccc1F)C1=C(O)C[C@H](c3ccc(O)cc3)CC1=N2 102724767 FSJAWMBEAIXPMZ-ASSNKEHSSA-N 469.310 6.198 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccc(SC)cc2)cc1 113933242 YSAIKCVTTSDUBT-UHFFFAOYSA-N 484.643 5.258 0 40 JKAB CCC1(CC)C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@]2(C)CC[C@@H]1OC(C)=O 118924191 QLRYFCBBKNTSOH-YYBNSJMPSA-N 484.809 9.376 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COCC(=O)Nc3cccc(Cl)c3Cl)ccc21 199409567 KFUMHFXAEQRBIW-UHFFFAOYSA-N 470.356 5.715 0 40 JKAB COc1ccc(NC(=S)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 201055218 NYEVCRULHLQGHP-UHFFFAOYSA-N 462.578 6.781 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222612248 UGTNQWMVXFHWKF-BKMJKUGQSA-N 499.655 5.345 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 222710827 WILBARSFGVCOAI-AREMUKBSSA-N 481.011 5.434 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 222754256 VWURSLQEZFHTDU-HXUWFJFHSA-N 487.880 6.071 0 40 JKAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 222940331 IZIJFCHRXFWYSW-NHCUHLMSSA-N 474.399 5.872 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 223194260 ZMXMJPBLOCSPHM-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1C(C)C 223297838 WJUGKGSUOOMNJC-OAHLLOKOSA-N 487.449 5.077 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1 223423094 GMUIZOVHKAZARU-NRFANRHFSA-N 450.604 5.236 0 40 JKAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 223552002 VDRWIBTULKEMFR-XMMPIXPASA-N 456.630 5.820 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 223562389 HFKGQQLFKJKBKN-IBGZPJMESA-N 451.032 5.176 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223702497 SDXJZHLWDAYHJA-VWLOTQADSA-N 450.667 5.681 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223792364 RPOWIHINGJHTON-HSZRJFAPSA-N 473.057 5.740 0 40 JKAB Cc1cccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223794343 ADATYLPRGDZUMI-IBGZPJMESA-N 459.055 5.607 0 40 JKAB C[C@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(S(C)(=O)=O)cc1 223876605 MSZRYRABROLKJL-QFIPXVFZSA-N 490.669 5.036 0 40 JKAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1ccc(Sc2ccc(Cl)cc2)nc1 223912018 FTFCYYCBTFFCAW-UHFFFAOYSA-N 452.004 6.633 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccc(C)cc1 224123071 ONLLBHQREOFOJQ-UHFFFAOYSA-N 450.749 6.795 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 224193785 LMCOZSJULJMDCG-CLJLJLNGSA-N 453.615 5.429 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 224210559 LBQAWRLVAWDXIX-FTJBHMTQSA-N 453.615 5.424 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224214764 WRZVDEBHBTWPRZ-MUUNZHRXSA-N 470.657 5.709 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 224216700 CIQCVPXKCYWMCO-BJKOFHAPSA-N 480.420 7.134 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1Cl 224240540 KNFAISVECOZQCY-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224315166 NHTJONXRUGPCQY-HHHXNRCGSA-N 491.075 6.054 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(CSc2ccccc2)c1 224331343 PXSWIMNGORMXPW-UHFFFAOYSA-N 467.543 5.044 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC 224413326 TWOZBUPGRFJZAY-BWAHOGKJSA-N 498.535 5.285 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccccc3)o2)N1c1ccc(Br)cc1 224509038 MBKLQTJNPCJRPE-DHIUTWEWSA-N 476.399 6.281 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 224667330 QIIRGZKKHGEMSY-NRFANRHFSA-N 467.462 5.665 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1cc(Cl)ccc1O 224863640 DROQPNPNOQYWQL-DNQXCXABSA-N 476.989 5.417 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1Br 224925798 NJSRVAANUOBUPZ-NHCUHLMSSA-N 455.425 5.285 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 225036348 HLCZTNSSCWEFQK-MHZLTWQESA-N 480.718 6.101 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225116747 HWSPMRTZXUELFE-SSEXGKCCSA-N 498.667 5.635 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 225301014 IOYYFXVYACMLLK-RBUKOAKNSA-N 479.448 5.793 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)cc1NC(C)=O 225332238 QAGRVVPPGNWMJQ-FTJBHMTQSA-N 483.597 5.016 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1 225352678 OBEDMKRCEWVXMF-DEOSSOPVSA-N 457.014 5.018 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 225370417 GWPBJYPLQYKIRH-MUUNZHRXSA-N 456.630 5.402 0 40 JKAB Cc1ccccc1-n1c(SCc2ccc(F)cc2Cl)nc2c(-c3ccccc3)c[nH]c2c1=O 225542638 YRNYERTXSKSEQT-UHFFFAOYSA-N 475.976 6.774 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225546688 OQXXTPRYFVVQMI-PXDATVDWSA-N 452.639 5.393 0 40 JKAB C[C@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1 225556434 DJCHBEAIUYDNEA-FQEVSTJZSA-N 489.487 7.087 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225603382 SWDWNIJGMJAGKV-JPYJTQIMSA-N 479.448 5.875 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 225684209 YAFXUSVIGUBRFE-MBSDFSHPSA-N 463.449 5.957 0 40 JKAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=S)Nc1ccc(Br)c(Cl)c1 225687012 CCQGWYFWXOLNIN-MRXNPFEDSA-N 455.805 5.700 0 40 JKAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CCc4c(C)noc4C)CC3)CO[C@H]21 257281450 OPFJGTSRJJMJNA-WIOPSUGQSA-N 482.621 5.180 0 40 JKAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2F)C1)N1CCCCC1 257288725 PVIDHLQRPVMTDN-SANMLTNESA-N 472.988 5.183 0 40 JKAB CN1CCC(Cc2ccccc2F)(C(=O)N2CCC(Cc3cccc4cccnc34)CC2)CC1 257289724 PZXIDXOIPKQVDJ-UHFFFAOYSA-N 459.609 5.110 0 40 JKAB O=C(c1ccc2[nH]cnc2c1)N1CCC[C@@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 257325982 WVGPPCSIXWONPK-GOSISDBHSA-N 450.464 5.664 0 40 JKAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)cc1 257331504 XTDAWWYNCHDGEW-UHFFFAOYSA-N 467.529 5.179 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1NC(=O)c1ccc(C)cc1 408561416 SFQHQRAXNPVASQ-UHFFFAOYSA-N 498.910 5.729 0 40 JKAB O=C(CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1)Nc1ccccc1Cl 408563652 WBJUDZUOVGCJAN-UHFFFAOYSA-N 453.709 5.187 0 40 JKAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)C(=O)NC1CCCCC1 408592887 OYYUNEHSBWLXFS-CQSZACIVSA-N 471.406 5.010 0 40 JKAB Cc1ccc(COc2c(Cl)cc(CNc3ccc(Br)cc3C)cc2Cl)cc1 408605312 GEYIAXUZGMJNEG-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB Cc1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1NC(=O)c1ccc(Cl)cc1 408619653 IDXITJUVCOACGO-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB COc1ccc(COc2ccc(/C=C(\Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)O)cc2)cc1 408631690 AMBURGCUGCMANT-HMAPJEAMSA-N 493.972 5.931 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)cc1C 408639863 HINXQFHVYPRDFO-SFHVURJKSA-N 479.374 5.850 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cccc(Cl)c1)Nc1ccc(Oc2ccccc2Cl)cc1 408648743 YZKPVTMKWSZZGM-UHFFFAOYSA-N 487.339 5.686 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc2ccccc12 408669061 WAOKXGLFXUEIHM-SBQVMTCPSA-N 487.596 6.253 0 40 JKAB O=C1c2ccc(Br)cc2C(=O)N1CC(=O)N(c1ccccc1)c1ccc2ccccc2c1 408674440 ZXQTYSIGUOPPSK-UHFFFAOYSA-N 485.337 5.563 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2cc(Cl)ccc2C)cc1 408693580 AJJTYMVXLHHPEF-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(Cl)cc2)c1 408695884 UPCPBWVPHWGNPN-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(C)c3C)nn2-c2ccc(Br)cc2)c1 408697610 IOVOXBPHFODJQI-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408703809 HKIRNWRPHISRGV-QHCPKHFHSA-N 491.827 6.673 0 40 JKAB Cc1ccc(CN2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)cc1 408710403 KGWQNDFQLLDGRU-UHFFFAOYSA-N 467.657 5.141 0 40 JKAB CCCc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)c(Cl)c1 408835390 YQKGXCDDSLZKAV-UHFFFAOYSA-N 481.448 7.840 0 40 JKAB COc1ccc(C(=O)Oc2ccccc2/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1 408984080 HXFIQQTYBMLPAO-ZHZULCJRSA-N 478.298 5.021 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc(F)c2)N[C@@H]1c1cccc(Cl)c1Cl 408989108 JXCZMPIRYAQIQI-LJQANCHMSA-N 453.366 5.903 0 40 JKAB C[C@@H](C(=O)Nc1ccccc1Br)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409025894 ZTFJJMRUJMPAQF-INIZCTEOSA-N 489.391 5.035 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2CC(C)C)c(Br)c1 409108958 ZTJCTMBNOULQAS-UHFFFAOYSA-N 473.440 5.327 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC)C3=O)cn(Cc3ccc(Cl)cc3Cl)c12 409133446 MNIWPOPEXMPAJS-JMIUGGIZSA-N 459.398 6.615 0 40 JKAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3c(Cl)cccc3Cl)C2=O)ccc1Cl 409165091 SFKRMLKKEWFAMT-LZYBPNLTSA-N 499.759 5.108 0 40 JKAB O=C(OCC(=O)c1cccc2ccccc12)c1ccc(COc2ccc(Br)cc2)cc1 409183846 VMRHYAYWZKGRIB-UHFFFAOYSA-N 475.338 6.221 0 40 JKAB Cc1nc(S/C(=C\c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C(=O)O)n[nH]1 409192098 UTQQVFYZXXWGSM-MTJSOVHGSA-N 496.386 5.826 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc2ccccc2c1 409249714 LCTQQRMLPSHWIT-PCLIKHOPSA-N 498.966 6.568 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409256806 NLDPJHJAVCOVNJ-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB Cc1c(C(=O)N2CC[C@H](Cc3ccnc4ccccc34)C2)cccc1-c1ccc(OC(F)(F)F)cc1 585294026 HODJLFWCQODTCI-HXUWFJFHSA-N 490.525 6.814 0 40 JKAB Cc1cc(-c2cc(C(=O)NCc3cccc(Cn4ccnc4)c3)c3c(C)noc3n2)c(C)s1 591126899 UNZNDLOVPULRCU-UHFFFAOYSA-N 457.559 5.051 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)CCC(F)(F)F)CC2)C1 643588965 NDBOEBSVPSOSOG-UHFFFAOYSA-N 468.604 5.701 0 40 JKAB CCOc1ccc(-c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1 671020 BJTGPAIKRXFHMG-UHFFFAOYSA-N 456.542 5.290 0 40 JKAB biogenic COc1ccc(Cl)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Br)cc2)o1 678951 UYWCJGVNNREKCX-UHFFFAOYSA-N 465.756 5.498 0 40 JKAB CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccccc12 834431 NZDIUFCLPCVPSQ-UHFFFAOYSA-N 451.544 5.797 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c12 875149 ZLLKPNSBAXVLQV-LJQANCHMSA-N 485.609 5.203 0 40 JKAB Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4ccccc4-c4ccccc4)nnc12)OCCO3 877402 ZKEAKODHDGRGQW-UHFFFAOYSA-N 482.565 5.360 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn2c1N[C@@H](c1ccc(C)cc1)C[C@@H]2C(F)F 900750 YJZGDVGPSYQXCM-TZIWHRDSSA-N 468.548 6.113 0 40 JKAB COc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1Cl 905109 LLTCTYFPOJROBX-UHFFFAOYSA-N 497.983 5.411 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)c(C)c1 925212 PYAULHGMJROYRS-UHFFFAOYSA-N 456.615 5.573 0 40 JKAB CC(=O)Nc1sc2c(c1[C@H](c1ccccn1)N1CCN(c3ccccc3F)CC1)CCCC2 1281003 KXCWDLMKIFINBA-VWLOTQADSA-N 464.610 5.031 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(CC)cc1 1331957 DQGBNLDAFUVHOZ-MHZLTWQESA-N 498.558 5.604 0 40 JKAB O=C(CSc1nc(COc2ccccc2)nc2sc3c(c12)CCCC3)NCc1ccco1 1339834 VJVLVCCCSKHXJX-UHFFFAOYSA-N 465.600 5.151 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(OC(=O)C(c4ccccc4)c4ccccc4)cc3)C(=O)[C@H]2C1 1456871 FDDSJPQUUFAILR-RPBOFIJWSA-N 451.522 5.270 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=S)NCc1ccccc1 1465472 VXGBZKLLUWTRQB-UHFFFAOYSA-N 456.589 5.096 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2c1CC[C@H](C)C2 2085968 XNGPBXPQKMGERP-INIZCTEOSA-N 490.650 6.967 0 40 JKAB CC(C)(C)c1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c3ccccc3n2)cc1 2088189 SQIZXZCZVBRGBR-UHFFFAOYSA-N 483.637 6.491 0 40 JKAB COc1ccc2c(c1)c(C(=O)COc1ccc3c(-c4ccccc4)cc(=O)oc3c1)c(C)n2C 2091654 SWQIKRYAEOXPRK-UHFFFAOYSA-N 453.494 5.530 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)cc1OC 2107099 APPJJSWSXOKKBS-HHHXNRCGSA-N 483.564 5.722 0 40 JKAB biogenic CC(C)Oc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 2215634 VZRMYLFBQMIWGN-UHFFFAOYSA-N 467.319 6.002 0 40 JKAB CCCCOc1ccc(-c2nc(SCCC(C)C)c3c4c(sc3n2)COC(C)(C)C4)cc1 2222255 VDPWEROKJLDKRS-UHFFFAOYSA-N 470.704 7.527 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1ccccc1Cl 2247726 LGPMUBZIWUPADV-XZOQPEGZSA-N 476.964 6.352 0 40 JKAB CCSc1nc2ccc(NC(=O)c3sc4nc(-c5ccncc5)ccc4c3N)cc2s1 2356809 GPOSHYRLWCWFNX-UHFFFAOYSA-N 463.613 5.915 0 40 JKAB Cn1c2ccc(Br)cc2c2nnc(SCc3ccc(Br)cc3)nc21 2361949 JIPHOLTZPRUCRL-UHFFFAOYSA-N 464.186 5.334 0 40 JKAB O=C(Cn1c2c(sc1=O)[C@H]1c3ccccc3OC[C@@H]1CS2)Nc1ccc(Cl)c(Cl)c1 2395293 QDEZDVNUPRLWTD-ADLMAVQZSA-N 479.410 5.102 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 2419089 MBWIMJXBBHWJBV-LJQANCHMSA-N 467.934 5.009 0 40 JKAB COC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccc(Cl)cc4)ccc3c2=O)cc1 2423778 OPEGOBCKGRRCSD-UHFFFAOYSA-N 450.874 5.913 0 40 JKAB biogenic CCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCc2c(F)cccc2F)cc1 2439393 ZGFPEQVUYZQEBJ-UHFFFAOYSA-N 467.541 6.124 0 40 JKAB Cc1cccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2ccc(Cl)cc2)c1 2445973 XHOLZUFFTWFEKT-UHFFFAOYSA-N 470.823 6.951 0 40 JKAB CCc1cc([C@H](c2ccc(Br)cc2)N2CCCC2)c(NC(=O)c2ccccc2)s1 2551872 NPVKEEWPSFXOCP-QFIPXVFZSA-N 469.448 6.511 0 40 JKAB CCO[P@@](=O)(/C(NC(=O)c1ccccc1)=C(\Cl)Sc1ccc(C)cc1)c1ccccc1 2678757 YEWAWDIEFXGJPS-CFOJLQOVSA-N 471.946 6.523 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)ccc1OCCC(C)C 2702779 UUXTXJASGXXUGZ-QHCPKHFHSA-N 490.581 5.823 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccc(F)cc5)CC4)ncnc32)c1 2714299 HEBUEPDFPLQFHI-UHFFFAOYSA-N 463.560 5.862 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)cc1 2719996 MUDUKSWJVVEVIM-UHFFFAOYSA-N 486.062 5.608 0 40 JKAB O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N(Cc1ccccc1)Cc1ccccc1 3197024 OBCVFEFXVBQEGC-UHFFFAOYSA-N 483.178 6.841 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)c(C(=O)c2ccccc2)c1 3213680 DARGSFWMZAULPT-UHFFFAOYSA-N 472.544 6.295 0 40 JKAB O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3246899 OYQNCDPMQOQPIF-UHFFFAOYSA-N 460.917 5.167 0 40 JKAB O=C1Nc2c(Cl)cc(Cl)cc2[C@@]1(O)c1sc(N2CCCCC2)nc1-c1cccs1 3281450 WYRFSGPBXMNQCW-HXUWFJFHSA-N 466.415 5.357 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)cc1C 3335615 UREGOFTVGMMWLK-GOSISDBHSA-N 463.002 6.079 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2ccccc2OC)cc1 3366702 KLHRNJWATYUYRV-UHFFFAOYSA-N 486.597 5.023 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(C)cc2)n1-c1ccccc1 6135401 HNFZTAOOCJTHCZ-UHFFFAOYSA-N 471.630 5.789 0 40 JKAB CCCCN(CCCC)C(=O)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(C)C 6472332 HRDSYDPVFADSOK-VWLOTQADSA-N 481.637 5.131 0 40 JKAB FC(F)Oc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 8431680 JIQJKSDAUYLLKO-SIKLNZKXSA-N 471.301 6.293 0 40 JKAB C[C@H]1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(=O)Nc2cccc3ccccc23)C1 8445615 AJRUFNMSWRLHOL-SFHVURJKSA-N 454.595 6.460 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3Cl)S(=O)(=O)c3ccc(C)cc3)cc12 8765823 AJEJNTRRGSEBQJ-UHFFFAOYSA-N 497.956 5.525 0 40 JKAB Cc1ccc(OCc2c(C(=O)Nc3ncc(Cc4ccccc4)s3)oc3ccccc23)cc1 8818916 FAGZQIZWPFGZAU-UHFFFAOYSA-N 454.551 6.620 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)cc1Cl 8832128 JOKRCCVUVULDHK-UHFFFAOYSA-N 454.913 7.076 0 40 JKAB Clc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2C[C@@H]2CCCO2)cc1 8896453 GNQWMDGLIAYAJM-IBGZPJMESA-N 452.967 5.725 0 40 JKAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc5ccccc45)cc3)CC2)c1 8903437 JGANLWHCXCDZSS-UHFFFAOYSA-N 495.579 5.072 0 40 JKAB CCCCc1ccc(-n2c(N)c(C(=O)Nc3cc(C)ccc3C)c3nc4ccccc4nc32)cc1 8914801 STCYFGPCLPSLEJ-UHFFFAOYSA-N 463.585 6.368 0 40 JKAB Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(Sc3nc4ccccc4s3)n2)c1 8951498 XLRNAGKRASSCJF-UHFFFAOYSA-N 456.600 6.737 0 40 JKAB COc1ccc(-n2nc(C)c3c2NC(=O)C[C@@H]3c2ccc(OCc3ccc(F)cc3)c(OC)c2)cc1 9186414 JMDLTFHJOYUZKE-HSZRJFAPSA-N 487.531 5.390 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9193452 DMVXNHNEMCRKLM-UHFFFAOYSA-N 454.979 5.434 0 40 JKAB C[C@@]12COc3ccccc3[C@@H]1c1sc(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)c1SC2 9244764 CUEWOWLQTMTWER-GCJKJVERSA-N 492.544 5.204 0 40 JKAB Cc1ccc(NC(=O)COC(=O)COc2ccc(C3SCCCS3)cc2)cc1Cl 9245625 JSTBNXPXSISWOB-UHFFFAOYSA-N 451.997 5.078 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Br)cc2)n1 9282722 MXJMEYUFHKWFDB-FQEVSTJZSA-N 481.733 5.662 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)Nc1ccccc1Cl 9283007 PUNQMIOHMFJFHE-UHFFFAOYSA-N 450.347 5.747 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC 9295694 BCRFKXLNROCXIL-GRSHGNNSSA-N 496.810 6.136 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)c1 9307125 WNJVUDDCKTXNNC-UHFFFAOYSA-N 486.641 6.280 0 40 JKAB Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)Nc3cccc(C)c3C)c3ccccc32)c1 9391922 PQLXPACRFBTMAZ-UHFFFAOYSA-N 485.653 6.036 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2cccc(Oc3ccccc3)c2)N1C[C@H]1CCCO1 9408916 ZQAVNWQPNJZIST-ZBLYBZFDSA-N 467.525 5.299 0 40 JKAB COc1ccccc1-c1c(-c2ccc(OCc3ccc(Br)cc3)cc2O)n[nH]c1C 9410104 FCGYNRRWAQSFIX-UHFFFAOYSA-N 465.347 6.108 0 40 JKAB CCn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccc(C(C)(C)C)cc1 9478261 RRAHKZVDDPVVDA-UHFFFAOYSA-N 455.627 6.905 0 40 JKAB Cc1cc(CSc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)no1 9504055 OLWZSXYMCZDDLU-ROUUACIJSA-N 499.658 5.194 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)N[C@@H](c1ccccc1)c1cccs1 9516784 LOOVUIDOJYYXHY-KRWDZBQOSA-N 482.940 5.461 0 40 JKAB Cc1cc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccccc2)ccc1Br 9599234 KCLCCFRARIOHJC-UHFFFAOYSA-N 470.436 5.991 0 40 JKAB CC(C)C(=O)N1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CC1 9613870 LTZSTZZAGCTFGG-UHFFFAOYSA-N 487.094 5.430 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccncc2)n2nc(SCc3ccccc3F)nc2N1 9781237 NLCCDWOBKXDXTO-QHCPKHFHSA-N 486.576 5.341 0 40 JKAB O=C(CSc1nnc(-c2cccc(Br)c2)o1)N(Cc1ccccc1)Cc1ccco1 9864480 DLIXZMFUBBRLHH-UHFFFAOYSA-N 484.375 5.413 0 40 JKAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 10119952 WBIRJCGYZASDBN-UHFFFAOYSA-N 486.340 5.681 0 40 JKAB C[C@@H]1C[C@H](N(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 10153202 VTIPEJYCPRASAM-NLFFAJNJSA-N 472.566 5.655 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(CC(C)C)CC(C)C)CC2=O)cc1 12062159 WETJXFIZBMPUOC-QHCPKHFHSA-N 474.649 5.260 0 40 JKAB CC[C@]1(c2ccc(Nc3c(-c4ccc(OC)cc4)nc4ccc(Cl)cn34)cc2)CCC(=O)NC1=O 12418993 VTXJNWAYBYFXHZ-HHHXNRCGSA-N 488.975 5.491 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1ccc(OCc2csc(C)n2)cc1 12484882 XGVLHXCHQDNAKB-BJMVGYQFSA-N 492.519 5.726 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 12794891 MXWKGMRTDRGGTM-UHFFFAOYSA-N 488.631 6.314 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 12799943 VICPPYXYNIRYTI-UHFFFAOYSA-N 483.804 5.937 0 40 JKAB COc1ccc(Br)c(C(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)c1 12978478 FZVJTWZLZQOUKR-UHFFFAOYSA-N 457.246 5.077 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c1C 13068496 LGUYCAGDVDVZMF-UHFFFAOYSA-N 462.527 5.125 0 40 JKAB C[C@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13069075 YTSTZOAFIPJXNU-HNNXBMFYSA-N 492.503 5.503 0 40 JKAB COc1ccc(C2=NN(C(=O)CNc3ccccc3N3CCCCC3)[C@@H](c3ccco3)C2)cc1 13121223 GUGBRMLJWSHOOH-RUZDIDTESA-N 458.562 5.068 0 40 JKAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CSc3nnc4n3CCCCC4)nc12 13128254 OGKFNAFNKMDYMI-UHFFFAOYSA-N 463.632 5.248 0 40 JKAB COc1cccc(Nc2nc(C)c(NC(=O)c3cccs3)c(Nc3cccc(OC)c3)n2)c1 13365269 MZJFSZWEEBXSEX-UHFFFAOYSA-N 461.547 5.603 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C)cc2)cc1OC 13502232 ZLNXZTSTNQRHGA-MHZLTWQESA-N 487.600 5.244 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 13502303 KKNGTZGXFYEAQN-SANMLTNESA-N 488.563 5.016 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2CC)cc1 13871558 PISFJBLBRPZHGC-INIZCTEOSA-N 459.015 5.693 0 40 JKAB CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 13880425 FCFNLZKEXZTLQZ-UHFFFAOYSA-N 495.699 5.894 0 40 JKAB Cc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(C)c(C)c3)c2Br)cc1C 13960716 IKPQXNFZWVGVAY-UHFFFAOYSA-N 497.839 8.054 0 40 JKAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(-c2cccnc2)n1C1CC1 14125284 UPKMSHNNSXAZPP-UHFFFAOYSA-N 479.993 5.339 0 40 JKAB Cc1ccc(Cl)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 14270104 FZGDDKQAQBQEHD-FNORWQNLSA-N 465.789 6.742 0 40 JKAB Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)c(C)cc1I 14275965 AJNRDJBLGCDWRT-JXMROGBWSA-N 478.399 5.558 0 40 JKAB COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccccc2Cl)cc1OC 16227304 SBUQZOGSTPNKIG-JOCHJYFZSA-N 496.991 5.748 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)cc1 16741573 AQTMTUYFVIJZDF-LJQANCHMSA-N 455.554 6.676 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Cc2ccc(Cl)cc2)sc2c1CCN(Cc1ccccc1)C2 16789812 VQRUBMWDXIGXFT-SFHVURJKSA-N 497.060 5.954 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 19841374 KTLOEVMZUUEYSF-UHFFFAOYSA-N 484.974 5.709 0 40 JKAB CCc1ccc2c(c1)c(-c1ccc(Cl)cc1)c(C(=O)NCCc1c[nH]c3ccccc13)n2C 19894345 VBSRKYCFBLQNGA-UHFFFAOYSA-N 455.989 6.515 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccc(C)cc2)cc1 20041345 BUFWEHUTTRNPHT-VWLOTQADSA-N 480.655 5.106 0 40 JKAB O=C(OC1CCCCC1)c1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 20412091 JRZRABQCXFHPGI-UHFFFAOYSA-N 483.733 5.686 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20461243 VIYOLVJZCMRBAA-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB FC(F)(F)C(Oc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1)C(F)(F)F 21260947 CSAWHNBLBHHOHO-UHFFFAOYSA-N 499.415 5.050 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3)nc2c1 21595917 PWOACUVNDXGRKM-POLXVDLBSA-N 462.549 7.920 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2cccc(Cl)c2C)cc1 22277782 YZTZJVNBIBFOMJ-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2ccc(Cl)cc2)cc1 22320914 VCZQUWRSDCHNMD-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 22427920 AXYKSEUMNXOELM-RUZDIDTESA-N 450.604 5.094 0 40 JKAB COc1cc(NC(=O)c2cc(Br)ccc2Cl)ccc1N1C(=O)c2ccccc2C1=O 22743305 GOKQYCNVMCTCAW-UHFFFAOYSA-N 485.721 5.164 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)COc2ccc(Cl)cc2)cc1 22751146 PETBAATYLJJJJR-UHFFFAOYSA-N 492.786 6.436 0 40 JKAB C[C@@H](NC(=S)Nc1cccc(Cl)c1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182550 SOXMHLCFKFUMNG-HXOBKFHXSA-N 489.085 5.779 0 40 JKAB CCOc1ccc(-n2c(SCc3cccc(Oc4ccccc4)c3)nnc2-c2cccc(C)c2)cc1 25424958 IBMBYRSMMOIPCH-UHFFFAOYSA-N 493.632 7.726 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)c3cnn(-c4ccccc4)c3C3CC3)ccc2C)c1 28409711 KXSWZLZLIDSFPB-UHFFFAOYSA-N 486.597 5.420 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)cc2)cc1 30758724 FBGKKBSMFTWKFR-UHFFFAOYSA-N 489.622 5.735 0 40 JKAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1 31392597 MVBZBUOJZLQNQQ-JOCHJYFZSA-N 455.587 5.405 0 40 JKAB CC(C)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(Cl)cc3)ncc2Cl)cc1 32623418 ITDIKDOREFPWBC-UHFFFAOYSA-N 465.358 5.100 0 40 JKAB C[C@H](NC(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1)c1ccc2ccccc2c1 32738697 SPBQJCSCUJUFNB-SFHVURJKSA-N 480.593 5.322 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 33660537 JRVKMBBKQXUJLJ-UHFFFAOYSA-N 454.309 6.093 0 40 JKAB CCCCCCOc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1OC 33707711 LQQICUWCIJBMKU-UYRXBGFRSA-N 458.352 5.761 0 40 JKAB COc1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N(C)C3CCCCC3)c1)oc1ccccc12 35105421 DLTKLYUJYGGHJG-UHFFFAOYSA-N 492.597 5.800 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(Cl)c1OCc1ccc(C)cc1 35227289 FKBUKMFAHGHGRY-RGVLZGJSSA-N 494.931 5.721 0 40 JKAB O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 35264245 DVTJEAZXKSEMHK-VZUCSPMQSA-N 456.285 5.806 0 40 JKAB O=C1N=C(O)/C(=C\c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1Cc1ccco1 35362825 QSLSNAVGAQNJRH-GZTJUZNOSA-N 471.296 5.668 0 40 JKAB COC(=O)C[C@]1(C)C(C(C)(C)C(=O)OC)=CC[C@@H]2[C@@H]3CC[C@H]([C@@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]21 36371358 MGWDQABSOUWUTG-OOLQXTODSA-N 488.753 7.606 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4cccc(Cn5nc(C)cc5C)c4)c23)cc1 36619507 ABWQLRYOQBPYRD-UHFFFAOYSA-N 493.567 5.890 0 40 JKAB O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S[C@H](c2ccccc2)N1c1ccccc1 39988995 PNCURTUQSCEHLA-GTWFGUSFSA-N 478.400 8.073 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c2ccccc2)cc1 44880329 YKJHAQBJLBUTKF-SANMLTNESA-N 491.012 5.969 0 40 JKAB O=c1c2ccccc2c(-c2cccs2)nn1CNC1(c2ccc(Br)cc2)CCOCC1 48289318 ZFAQDDROLGDWCZ-UHFFFAOYSA-N 496.430 5.141 0 40 JKAB CCCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2c(sc3ncccc32)c1=O 48988297 SPFRYQXVIWCZII-UHFFFAOYSA-N 473.023 5.499 0 40 JKAB Cc1cccc(-c2nc(C)c(-c3cc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)[nH]n3)s2)c1 49002316 CLBWEQLVRJATAL-UHFFFAOYSA-N 478.021 5.433 0 40 JKAB Cc1ccc(Sc2nc(Nc3ccc4ccccc4c3)sc2Sc2ccc(C)cc2)cc1 57291953 WLJWJQCWDAJAMY-UHFFFAOYSA-N 470.688 8.959 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1 57315648 CGZJKYIIROSSSS-SDNWHVSQSA-N 487.537 5.327 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)CC1 57317133 DVFAGXIOTKMYBU-QGZVFWFLSA-N 478.420 5.094 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccsc2c1=O 57425342 JFNPUWBLBNLASL-UHFFFAOYSA-N 461.918 5.271 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)c(Cl)c4)sc3c2)c1 59483484 XMXAUZGEWMQHSX-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccccc3Cl)nc3ccsc3c2=O)c1 67216879 DNFQEZHNICZERA-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2 102070334 SSXSYFHMUMARMN-VRTLLEBXSA-N 455.838 6.557 0 40 JKAB CCCCOc1cccc(N2CC(O)=C(c3nc(-c4ccc(OC)c(OC)c4)cs3)C2=N)c1 102734481 AMRZBKPGMFLBSL-UHFFFAOYSA-N 465.575 5.773 0 40 JKAB COc1cc2c(cc1NC(=O)C13C[C@@H]4C[C@@H](C1)CC(n1cnc(Cl)n1)(C4)C3)oc1ccccc12 102833087 UBLPZENLTYVFKC-KWVPRUMVSA-N 476.964 5.774 0 40 JKAB CC(=O)NC[C@@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 137612520 CNHACNVJEKRLHF-FLTSDWPESA-N 455.683 5.761 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O)c1ccc(C)cc1 216325383 XNMJIUTZDYIFDF-ZVXGGRIQSA-N 494.701 5.496 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCCC2=CCCCC2)cc1OC 222806207 WCBKGSKGIYHQID-HXUWFJFHSA-N 499.051 5.324 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222945808 RJBZLIWTCLPQEK-MRXNPFEDSA-N 467.462 5.726 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 223077700 QPAWPVMXVSMUGN-MSOLQXFVSA-N 481.489 6.198 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1C 223652556 LBRWWRSZSUFLDG-NVQXNPDNSA-N 476.592 5.068 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 223930386 QLITXMXAWJSHAO-GOSISDBHSA-N 493.500 6.093 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(Cl)cccc1Cl 223931778 VLSGRTLONPOPDI-CQSZACIVSA-N 486.237 5.242 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)[nH]c(C)c2I)c1 224225344 RYPNPKKWDAZNTB-WOJBJXKFSA-N 488.398 5.117 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 224321770 SBLIZHVWTXTTKJ-QHCPKHFHSA-N 477.045 5.579 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(C(C)C)cc1 224386207 CUWQIJRBDFSHRE-SXOMAYOGSA-N 496.636 5.959 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 224557822 ODGQDPYVUHVVIR-HSZRJFAPSA-N 479.061 5.600 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 224560903 NGKGLXHZPSMSEK-XMMPIXPASA-N 457.014 5.147 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1OCC 224671127 RRTSZIKJHVCCQB-QFIPXVFZSA-N 480.649 5.283 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224856303 PYBMOAZPDCUBNX-IZLXSDGUSA-N 498.652 5.992 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 224863462 GXNVABJEPWCWOS-GOTSBHOMSA-N 499.398 6.201 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cc(C)cc(C)c1 224911205 IXQROCQOMZIBOL-VWLOTQADSA-N 470.679 5.125 0 40 JKAB CCOc1ccc(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)cc1 224952785 OHXBEFNVRFNYNJ-UHFFFAOYSA-N 463.331 6.422 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCCC1 225202078 RXPFROQWSYYNHB-LJQANCHMSA-N 487.438 5.003 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 225212484 CWDLMOZPJATREC-DEOSSOPVSA-N 474.617 5.454 0 40 JKAB Cc1ccc(CSCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225293933 FHYVJPQOHQBCSK-UHFFFAOYSA-N 476.711 6.743 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 225639872 UMILYJZKYZEAOR-XXBNENTESA-N 473.057 5.738 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 225751748 PBLUGYAWMYAPRO-FDDCHVKYSA-N 477.070 5.553 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1Cc1ccc(Cl)cc1 225787734 ODULPZSAPQFLRQ-UHFFFAOYSA-N 499.828 5.872 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225968434 WHQJLBRIJIUKGC-WOJBJXKFSA-N 484.689 5.008 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)c2)cs1 226062488 RWAJUFBDHRSVJN-UHFFFAOYSA-N 495.601 5.087 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)cc1 252504480 VJELGQYGHSGLSJ-UHFFFAOYSA-N 458.587 5.581 0 40 JKAB CC[C@H](C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCCCC2)C1)c1ccccc1 257201236 AGVMVUHETMNHDB-WNJJXGMVSA-N 462.634 5.271 0 40 JKAB C[C@]1(NC(=O)Cc2ccccc2)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(Cl)c2)C1 257210151 BTKHWOSJAYDPSL-GSLIJJQTSA-N 454.397 6.704 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 260723021 WHQJLBRIJIUKGC-BGYRXZFFSA-N 484.689 5.008 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c3ccccc23)nnc1-c1ccccc1 408600277 XZAPAAOMJKSSPP-UHFFFAOYSA-N 467.392 5.612 0 40 JKAB CCCc1nc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)O)n[nH]1 408631640 KWPWFHAVRUCCRJ-ZDLGFXPLSA-N 498.819 6.514 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)Nc1cc(Cl)ccc1Cl 408656013 FCNLLWNORLQOPA-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1 408667806 RGMMYSIRFKNNTF-UHFFFAOYSA-N 478.159 5.591 0 40 JKAB O=C(CCCC(=O)OCc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)oc1ccccc12 408686014 QXNUXTIFFGFVOM-UHFFFAOYSA-N 456.325 6.745 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3)nc2-c2ccc(Br)cc2)cc1 408698627 OVUHEDLFHVAIHA-UHFFFAOYSA-N 497.780 6.001 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(I)o2)C1=O 408819527 XOWSRFXVHMIOMU-KXJMADJESA-N 493.390 5.938 0 40 JKAB Cc1cc(I)ccc1NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 408977381 DBKNNBKIXIIBRV-OAQYLSRUSA-N 484.337 5.100 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(C)c2)C1=O 409009488 AKFRJPRCXBQRLP-SLDJAQPHSA-N 460.393 6.171 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 409025501 VYAQIYSQVAMUSM-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C1=O 409065886 KXYDPNCLEGVFSZ-UDWIEESQSA-N 458.366 6.782 0 40 JKAB Cc1ccc(COc2ccccc2[C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1 409113836 JCTQRTSQHIWCOE-RUZDIDTESA-N 469.537 5.640 0 40 JKAB CCc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2F)cc1 409118501 QQAONQDYIUCDFP-UHFFFAOYSA-N 493.214 7.104 0 40 JKAB Cc1ccccc1OCCCn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21 409124834 KXEYJOOGSXVUDD-ITYLOYPMSA-N 468.578 6.660 0 40 JKAB C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c2ccccc21 409127993 DGGDEPWQUAVSHL-NQRZERFFSA-N 494.016 5.937 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1cccc(Br)c1 409151136 GJMIVCRRBAWXNE-XKZIYDEJSA-N 498.373 6.404 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccc(Cl)cc3)cc2)cc1 409169315 XDDOSNGOUHUOPL-UHFFFAOYSA-N 489.062 5.137 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc3c4c(cccc24)CC3)cc1 409173972 QMFJJUBJZIKFOI-MGBGTMOVSA-N 480.611 7.613 0 40 JKAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)ccc1Cl 409175119 QDTVVTPQYAPLEI-VCHYOVAHSA-N 493.368 5.235 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OCc3ccccc3F)C2=O)c1 409226379 NICGUNPKWKNJKR-LPYMAVHISA-N 495.348 5.569 0 40 JKAB O=C1S/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccc(Cl)cc1 409228193 VPYFBJAHELTUSB-XDHOZWIPSA-N 462.880 6.386 0 40 JKAB O=C(Cn1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)Nc1ccccc1 409235300 OPVQOMONKCHBLH-HYARGMPZSA-N 470.916 5.031 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OCC)c2)C1=O 409238567 DYMYTZXEQSIWQR-CPNJWEJPSA-N 476.392 5.873 0 40 JKAB O=C(O)COc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccccc2)cc1 409328577 XWPCACQGDTYGKG-NDEPHWFRSA-N 464.521 5.516 0 40 JKAB COc1cccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c1OCc1ccc(Cl)cc1 409359144 WEPHAQXLNFZFGU-MTJSOVHGSA-N 486.376 6.822 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CC[C@](C)(Cc2cccc(Cl)c2)O3)cc1 585267674 TUQFNFGPZDDZGE-MUUNZHRXSA-N 477.988 5.702 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccccc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643583021 ZWDFPLWXSDCSBW-VWLOTQADSA-N 464.650 5.588 0 40 JKAB CC(C(=O)N1CC[C@@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2)(c1ccccc1)c1ccccc1 1848355871 OQFWSLOPWRFWAP-HHHXNRCGSA-N 460.961 5.274 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1)NC[C@H]1CCCO1 716530 QVYAZVFBIRFFND-CQSZACIVSA-N 496.441 5.243 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 783365 ILSIWACFMNCTIL-UHFFFAOYSA-N 469.975 5.529 0 40 JKAB C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 839394 KITQOVOTQOSZEU-LJQANCHMSA-N 461.521 5.867 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(F)c(Cl)c1 902516 HNEPNTSDBPFRRS-QHCPKHFHSA-N 484.934 5.245 0 40 JKAB O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NC1CCCCCC1 920082 WZSWHZXDZTXGLQ-UHFFFAOYSA-N 467.513 5.212 0 40 JKAB Cc1cc2cc3c(cc2nc1SCC(=O)N1c2ccccc2Sc2ccccc21)OCO3 930042 FAEFKULORBCCAU-UHFFFAOYSA-N 458.564 6.194 0 40 JKAB Cc1cccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1C 980202 GQIKUSCOPBCEFX-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SC(C)C)nnc23)CO[C@H](C(C)C)C4)cc1 1300460 BBSPJQJPPJNELB-KRWDZBQOSA-N 454.621 5.001 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl 1371366 WCDMOCYWYYZVAN-FQEVSTJZSA-N 467.013 5.317 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl 1371580 NVNRXEXUWBUUED-OAQYLSRUSA-N 467.013 5.317 0 40 JKAB CC(=O)c1cc(C(C)C)c(OC(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)cc1C 1470937 WPCKVYBFZIUKOL-NRFANRHFSA-N 457.832 5.750 0 40 JKAB Cc1ccc(/C=C2\CCCC3=C2N=C2SC=C(c4ccc(Cl)cc4)N2[C@H]3c2ccc(C)cc2)cc1 1775356 GHJNTYZHHNBFJT-GAWJTQHISA-N 495.091 8.937 0 40 JKAB CCCCCSc1nnc2n(-c3ccccc3C)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 1780178 VHRUJJNNEKOMLV-UHFFFAOYSA-N 498.696 6.896 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)COc2cc(C)ccc2C)sc(C)c1-c1ccccc1 1783115 RYIBTPGTYXQWOP-UHFFFAOYSA-N 482.627 5.409 0 40 JKAB Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5)nnc23)CCCC4)c1 1790100 RNHFGZGMZOCFKK-UHFFFAOYSA-N 458.612 5.574 0 40 JKAB Cc1c(OCC(=O)Nc2cccc(C(F)(F)F)c2)ccc2c(-c3ccccc3)cc(=O)oc12 1917354 WAIVBLJHICPTCW-UHFFFAOYSA-N 453.416 5.805 0 40 JKAB Cc1ccccc1NC1(c2nnnn2[C@@H](/C=C/c2ccc(Cl)cc2Cl)C(C)(C)C)CCCC1 2026976 XFEVAZBEGKHUNW-KHMHUBCMSA-N 484.475 7.470 0 40 JKAB O=C1OC(c2ccc(F)cc2)=N/C1=C\c1cccc(OCc2ccccc2Br)c1 2061329 UGCRLZPLDGVANF-BKUYFWCQSA-N 452.279 5.512 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1ccccc1OC)N(C(C)=O)c1ccccc1-2 2095150 CYIBOODSDSSJKS-HSZRJFAPSA-N 450.564 5.274 0 40 JKAB COc1ccc(-c2c(-c3ccc(Cl)cc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC 2137058 SSAFZBLJDTVOCS-UHFFFAOYSA-N 473.956 7.114 0 40 JKAB biogenic CCOC(=O)C1=NN(c2ccc(F)cc2)C2=NC3=C(CCc4ccccc43)[C@H](c3ccc(C)cc3)N12 2181270 VSTZMTLVRZJBIZ-SANMLTNESA-N 480.543 5.601 0 40 JKAB CCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc(F)c2)c2ccccc2)C[C@@H]1C 2311434 ZGIFHBGXHOMSAO-KDYSTLNUSA-N 458.577 6.919 0 40 JKAB Cc1ccc(C(=O)N(c2ccccc2)[C@H]2C[C@@H](C)N(C(=O)c3ccco3)c3ccccc32)cc1 2312836 XTAUCMMEZFQXMG-RLWLMLJZSA-N 450.538 6.415 0 40 JKAB C[C@H](C(=O)N[C@@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 2360787 XJXSZQGJYWPFMH-PIKZIKFNSA-N 474.560 5.438 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(SC)cc2)cc1 2429044 YJBAAFGDGFAVQD-RUZDIDTESA-N 471.578 5.620 0 40 JKAB FC(F)(F)c1cccc(-n2c(SCc3ccc(Cl)cc3)nnc2-c2ccc(Cl)nc2)c1 2564924 FTMLIKPZTGSANN-UHFFFAOYSA-N 481.330 6.947 0 40 JKAB COC(=O)c1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccc(OC)cc2)o1 2618874 UNPUDEIVUKSECD-UHFFFAOYSA-N 455.923 5.268 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@@H](C)C(=O)c3ccc(Br)cc3)cc12 2662607 BGVXTPJMRJTPLX-AWEZNQCLSA-N 469.360 5.586 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc3ccc(C)cc3c2N2CCN(Cc3ccccc3)CC2)cc1 2698724 YSLTXZNERSIBEW-UHFFFAOYSA-N 471.626 5.007 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccccc1OC)N(C(=S)Nc1ccc(Cl)cc1)CC2 2718091 PFBWTNVDFRFHJK-OAQYLSRUSA-N 499.032 5.741 0 40 JKAB CC[C@@H](Sc1nc(NCc2ccccc2)c2ccccc2n1)C(=O)Nc1ccc2c(c1)OCO2 2933015 XIIGMAUOBBFERS-HSZRJFAPSA-N 472.570 5.480 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4C)c3N2)cc1OC 3012553 LEIYTKVWJWPMAI-FXAWDEMLSA-N 460.456 5.121 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 3238065 DCNRUNBWXQRBNF-JOCHJYFZSA-N 479.648 7.125 0 40 JKAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12 3297642 DXEMTIQQZFTVDB-UHFFFAOYSA-N 472.545 5.292 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)oc1ccccc12 3325039 MSJDFNUITMBKMH-HSZRJFAPSA-N 490.909 7.342 0 40 JKAB CC(=O)Nc1ccc2c(CSc3nnc(-c4cccnc4)n3-c3ccc(C)cc3C)cc(=O)oc2c1 3348392 JVWQGUZYJQUFLY-UHFFFAOYSA-N 497.580 5.303 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc(OCc2ccccc2)cc1 3348625 KFTGIMKSENBHIX-UHFFFAOYSA-N 466.537 5.488 0 40 JKAB CC[C@H](CO)Nc1nc(CSc2ccc(Br)cc2)nc2sc3c(c12)CCCC3 3371281 FRPVOSCZYZNLIE-CQSZACIVSA-N 478.481 5.808 0 40 JKAB FC(F)(F)COc1nc(NCc2ccccc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1 3617705 BAFQPHWETVWBCS-UHFFFAOYSA-N 459.350 5.067 0 40 JKAB Cc1ccc([C@@H](C(=O)Nc2ccc(C(C)C)cc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1 3625518 UMCZENVGEBWULF-SANMLTNESA-N 468.557 5.524 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 3670934 LXMRFASCJHLRDY-UHFFFAOYSA-N 483.738 7.967 0 40 JKAB COc1cc2c(cc1OCc1ccccc1)[C@H](/C=C/c1ccc(OCc3ccccc3)cc1)N(C)CC2 3847443 UIHCHIFWZUJPBJ-GGJGZGSCSA-N 491.631 7.096 0 40 JKAB Cc1ccccc1Nc1c(-c2cccc(Br)c2)nc2ccc(Br)cn12 4793957 IRRMBQNQRIEZMD-UHFFFAOYSA-N 457.169 6.578 0 40 JKAB Cc1cn(CCCCCCCCCCCCOc2c3occc3cc3ccc(=O)oc23)c(=O)[nH]c1=O 5554119 UMANYPTVLMPLAX-UHFFFAOYSA-N 494.588 5.678 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)S(=O)(=O)c2cc(Cl)ccc2C)c1 6442682 AXZIIMJVPUHQJB-UHFFFAOYSA-N 495.044 5.540 0 40 JKAB C[C@H]1CCN(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)[C@@H]2CCCC[C@H]12 8444834 ANNWPYFGTIHSOE-LUQKVYGDSA-N 468.523 5.555 0 40 JKAB COc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)cc1 8752749 GWCIGLQQRXVONJ-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCC(c2nc3ccccc3s2)CC1 8777397 ZXTRYMVUJKZYFI-UHFFFAOYSA-N 495.601 5.256 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1 8831017 UECUSRPURFVIOE-XNTDXEJSSA-N 471.582 6.153 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)c1 8831885 FAUJQTZASKVGKC-UHFFFAOYSA-N 469.368 7.251 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)sc2c1 8832042 GWVWTPLBNIVBSD-WEVVVXLNSA-N 472.353 6.473 0 40 JKAB COc1c(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc2ccccc2c1Br 8900817 NHKYHDQYMXKTRT-UHFFFAOYSA-N 481.371 6.177 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 8901388 OVMHRPRZFVXCOB-AZWQULSGSA-N 491.451 5.421 0 40 JKAB CCc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)cc(=O)c2c1 8917626 WJRNJOJHWBBVFZ-UHFFFAOYSA-N 476.554 5.071 0 40 JKAB CCc1ccc(-c2csc3ncn(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(=O)c23)cc1 8921916 WCCZVHSQHYMULF-UHFFFAOYSA-N 491.922 5.998 0 40 JKAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1OC 8922760 VVKMVAXPNHTKBP-VWLOTQADSA-N 486.351 5.018 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 9065820 OINRPYJVRVQFJB-AHWVRZQESA-N 467.396 7.415 0 40 JKAB CCOc1ccc2c(c1)-c1c(ss/c1=N\c1cccc(NC(=O)c3ccccc3)c1)C(C)(C)N2 9113740 YYQNLNZMNQIAAA-WCTVFOPTSA-N 487.650 7.021 0 40 JKAB COc1ccc(OC)c([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)c2ccccc2Cl)c1 9215900 MTFTUQDALBZYGE-JOCHJYFZSA-N 480.948 5.366 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)(C)C)n2-c2ccc(C)cc2)cc1 9309378 REFIUWLMEKDQEZ-UHFFFAOYSA-N 470.642 6.579 0 40 JKAB Cc1cccc(OC(=O)c2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c2)c1C 9371798 OACZOZGNZUJLST-AGTZKDDFSA-N 499.566 5.919 0 40 JKAB CCc1ccccc1NC(=O)Cn1c([C@H](CCSC)NC(=O)c2ccccc2)nc2ccccc21 9375285 BYWFTBJBAPTUCA-DEOSSOPVSA-N 486.641 5.462 0 40 JKAB O=C(CCc1ccccc1)N(Cc1ccccn1)c1nc2ccc(Br)cc2s1 9402308 DIZAPDOLGZYXGK-UHFFFAOYSA-N 452.377 5.620 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2ccccc2c1)c1ccccc1Cl 9438846 FMUIMCMYQFFHDM-SANMLTNESA-N 467.956 5.954 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccc(C(C)(C)C)cc1 9478745 HZWMIHIATKKPIF-UHFFFAOYSA-N 473.440 5.756 0 40 JKAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c(C)c1 9494089 VAICZFNGJDGZCL-HHHXNRCGSA-N 464.009 5.041 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)c(Cl)c1 9498601 TYGLLKKSENLUNF-UHFFFAOYSA-N 458.374 5.470 0 40 JKAB Cc1ccc(SCCC(=O)Nc2cc(S(=O)(=O)Nc3ccccc3F)ccc2Cl)cc1 9540104 LFKQZRWVZSJNIO-UHFFFAOYSA-N 478.998 5.709 0 40 JKAB CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(SC)cc2)s1 9593452 BQDKXUYGQREBFT-LJQANCHMSA-N 467.547 5.208 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)cc2)cc1 9608857 HEULHLQRVSHAQV-UHFFFAOYSA-N 471.513 5.384 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)CSc3nnc(-c4c[nH]c5ccccc45)o3)cc2)cc1 9666170 WXGFUWRAIJNWLQ-UHFFFAOYSA-N 486.553 6.140 0 40 JKAB CCOc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)CC1 9672695 VBKLQIDVXGSGGI-UHFFFAOYSA-N 469.994 5.015 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccc(Cl)cc3)c3ccccc23)C(=O)N1c1ccccc1 9805895 QYLJYECXTPACPZ-JLPGSUDCSA-N 474.969 6.615 0 40 JKAB COc1cccc(NC(=O)CNc2nc(Nc3cc(C)cc(C)c3)nc(Nc3cc(C)cc(C)c3)n2)c1 9933727 WBROFLINYLNCBI-UHFFFAOYSA-N 497.603 5.652 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc(OCC)c1OCC 10041955 IKKAHGABQLPWPV-UHFFFAOYSA-N 497.016 7.065 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1oc2ccccc2c1NC(=O)c1cccc2ccccc12 10246818 BKWNMVLLTHSIJQ-UHFFFAOYSA-N 450.450 5.819 0 40 JKAB Cc1cc(C)c(C)c(C2=NON3N(C(=O)c4ccc(Br)cc4)c4ccccc4N23)c1C 11617073 JJJKMCLRBDAHLV-UHFFFAOYSA-N 477.362 5.589 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2Cc2ccc(Br)cc2)CN1Cc1ccccc1 12062174 COHYZSPEMHWDJY-HXUWFJFHSA-N 460.375 5.363 0 40 JKAB Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)Nc4ccccc4C(F)(F)F)sc3n2)cc1 12249980 ZSEKZWLSMDOXGD-UHFFFAOYSA-N 493.510 7.385 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccco4)c3c2N)cc1Cl 12249999 PZZSNNAUOQXEPC-UHFFFAOYSA-N 494.403 7.673 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(F)cc3)c12)Nc1ccc(Oc2ccccc2)cc1 12469689 PQIKWBJIJVJWLX-UHFFFAOYSA-N 487.581 7.021 0 40 JKAB CCN(CC)c1cccc(O[P@](=NS(=O)(=O)c2ccccc2)(c2ccc(C)o2)C(C)(C)C)c1 12495754 MZKMRTUJTJMNLW-JGCGQSQUSA-N 488.590 6.442 0 40 JKAB CN(CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1)Cc1ccccc1Cl 12529108 OOCZYHIJWRTKMZ-NDEPHWFRSA-N 468.000 6.303 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1S[C@H](C)C(=O)N[C@@H](C)c1ccc(F)cc1 12546544 BLNHUWAISUMWPB-RBUKOAKNSA-N 494.035 6.998 0 40 JKAB Cc1cc(Br)c(OCc2ccc(C(=O)N3C[C@H](C)O[C@H](C)C3)cc2)c(Br)c1 12585230 AVQNYKCERVWGSQ-GASCZTMLSA-N 497.227 5.348 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccoc3C)n2-c2ccccc2)cc1 12608724 DSFIJZMQVSSRDO-GOSISDBHSA-N 474.586 5.938 0 40 JKAB CCn1c(SCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)nnc1-c1ccc(OC)cc1 12697286 MCEJWDNBPRWYSH-UHFFFAOYSA-N 493.658 6.024 0 40 JKAB Cc1cc(C)c(NC(=O)CN(C)C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)c(C)c1 12907800 DTXLKPKCXIKPMI-UHFFFAOYSA-N 474.388 5.603 0 40 JKAB O=C(CCC(=O)N1CCc2sccc2[C@@H]1c1cccs1)c1ccc2c(c1)OCCCO2 12973028 NVINROLEKCKNHI-XMMPIXPASA-N 453.585 5.108 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)[C@@H]2CCCN(c3ncccn3)C2)c1 13020210 RELYRQHMEVBOLW-MRXNPFEDSA-N 472.467 5.151 0 40 JKAB Cc1nc(-c2cccc(NC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c2)cs1 13109609 UCEBIYSWKCTWTG-UHFFFAOYSA-N 480.943 6.041 0 40 JKAB CCOC(=O)c1cc(NC(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)c(C)nc1C 13132008 MVBWESRIIMZZSC-UHFFFAOYSA-N 462.531 5.921 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2c(C)cc(C)cc2Cl)cc1 13147903 IMCRIRUWSZEGLO-UHFFFAOYSA-N 458.967 5.043 0 40 JKAB O=S(=O)(Oc1ccccc1)c1ccccc1/C=C/c1ccccc1S(=O)(=O)Oc1ccccc1 13403114 VNNFAWYABWZGLE-FMQUCBEESA-N 492.574 5.392 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 13498712 SRHSJWNNYWEJIV-RUZDIDTESA-N 488.636 5.068 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc12 13499173 TUBWJDJSIWWKJE-VWLOTQADSA-N 490.677 5.708 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500355 XWXJGWHVIPPESH-AREMUKBSSA-N 488.611 5.477 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C3(c4nnnn4C4CCCC4)CCCC3)cc2c1 13501229 SIIGDTDWNLXJCC-UHFFFAOYSA-N 496.659 5.452 0 40 JKAB COc1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1 13502147 FMYRCPURPZGYNH-RUZDIDTESA-N 461.537 5.066 0 40 JKAB COc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(C)c2)c1 13502200 YGMNEISEZWTXPB-MHZLTWQESA-N 487.600 5.244 0 40 JKAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)cc1 13847282 IULDIZAHEGMQNI-UHFFFAOYSA-N 496.654 5.027 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)c3cc(Br)cc(C)c3n2)cc1 13896947 LTERGQUUDLGCFA-SFHVURJKSA-N 459.387 6.772 0 40 JKAB O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 13959808 JRTAMBSWUGLACW-UHFFFAOYSA-N 494.505 5.984 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2C)cc1 14154062 UYMFTHHPCMJQFQ-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccccc1SCC(=O)NCc1ccco1 14170899 BWFPEVXJCZKVFC-INIZCTEOSA-N 465.600 5.131 0 40 JKAB COc1cc2sc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)nc2cc1Cl 14272461 RDZPLIMKVZATTF-UHFFFAOYSA-N 453.734 6.777 0 40 JKAB O=C(Nc1cccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1)c1cccc(Cl)c1 14274649 BMJXVXBENNCXMW-UHFFFAOYSA-N 494.403 6.526 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O)Nc1cccc(C(F)(F)F)c1 15049604 WVMSPAFTTOTPIY-NVNXTCNLSA-N 485.281 5.143 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1OCC 15778666 HSCBCHFQPOLDRJ-QHCPKHFHSA-N 477.948 5.707 0 40 JKAB CC(=O)c1cccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Sc2ccccc2)c1 15860684 DXZIQBTWDDJQRY-UHFFFAOYSA-N 489.597 6.514 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@@H](c2cc(Cl)ccc2OCc2ccccc2)N1c1ccccc1 16292857 WNTYEWVZBMNRIY-PMERELPUSA-N 496.010 7.155 0 40 JKAB CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 16734131 OJFFNRBJYACVOP-PKOBYXMFSA-N 479.385 5.855 0 40 JKAB COc1ccc(-n2c(SCc3nc(-c4cccc(Cl)c4)no3)nc3ccsc3c2=O)cc1 16842985 LWYYZCHUGTWTGM-UHFFFAOYSA-N 482.974 5.452 0 40 JKAB C[C@@H]1C[C@@H](C)[C@@H]2N(C1)c1ccccc1CC21C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O 16957126 PNEXRBJLDIFDPO-YPCDYVTLSA-N 479.580 5.280 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)NCc1ccccc1Cl 17177703 YVJWNTYAKJYOIM-UHFFFAOYSA-N 491.979 5.617 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(Br)cc1 19927710 NGEJSVGIECLRLT-UHFFFAOYSA-N 496.228 5.221 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1)c1ccc(C)c(Cl)c1 20015016 NSDYZZMNSZPBGX-UHFFFAOYSA-N 494.947 5.078 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 20023865 WLMUJRQFOPUWLM-WOJBJXKFSA-N 482.671 5.258 0 40 JKAB O=C(Cc1ncc(C(F)(F)F)cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20219037 ANGRJXOEVNRZMF-UHFFFAOYSA-N 473.926 5.230 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1 20456515 OUGMOIUOOOFMEW-DEOSSOPVSA-N 471.022 5.682 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1)c1ccc(OC)cc1 20459151 HLMPQXKSALMOEZ-SANMLTNESA-N 480.630 5.159 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1 21005589 YWCBSKOTHYEQIM-RUZDIDTESA-N 455.514 5.043 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(Br)c2)cc1C 21353740 YFJCVFVPIBIXRX-UHFFFAOYSA-N 479.421 5.205 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Cl)cc2Cl)CC1 21578054 BKVJONDZHVSHMI-UHFFFAOYSA-N 454.785 5.348 0 40 JKAB CCn1cc(C(=O)N[C@@H](C)c2cccc(Br)c2)c(=O)c2cc(C(F)(F)F)ccc21 22237042 XTEPJXOLSOXDFD-LBPRGKRZSA-N 467.285 5.294 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c(C)c1 22367082 ZPMLLHLLGMBLJI-KBJASICCSA-N 494.701 5.415 0 40 JKAB O=C(COc1ccc(Br)cc1)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 22709871 BCMRIFDYVVYQFU-UHFFFAOYSA-N 473.779 6.397 0 40 JKAB Fc1ccc(-c2nn(-c3nc(-c4ccc(Cl)cc4)cs3)c(-c3ccc(F)cc3)c2Cl)cc1 22741502 GQUIASJICSOBMQ-UHFFFAOYSA-N 484.358 7.915 0 40 JKAB CC[C@@H](C)c1ccccc1OC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22836251 WARWMTJSACPRBM-SQHAQQRYSA-N 458.646 5.347 0 40 JKAB Cc1csc(SCc2ccccc2C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1 24771461 DAQAWHXIDWKLNB-HXUWFJFHSA-N 452.601 5.492 0 40 JKAB CC(C)(C)n1nnnc1[C@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccc(F)cc1)Cc1ccco1 26439138 YNHWSBATNPTUPW-QFIPXVFZSA-N 487.501 5.971 0 40 JKAB O[C@@H](CNCCc1ccccc1)Cn1c2ccc(Cl)cc2c2cc(Br)ccc21 28297138 YZMDDLKMSZPSNJ-IBGZPJMESA-N 457.799 5.404 0 40 JKAB COc1ccc(SCC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC 30756796 GTEFFKVFDAVUJJ-UHFFFAOYSA-N 463.599 5.963 0 40 JKAB Cc1ccc(C)c(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1 30849563 BBNIBRFNMHGABO-UHFFFAOYSA-N 496.938 5.958 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1 32127711 SLISQDMSPUAKDI-UHFFFAOYSA-N 453.523 5.783 0 40 JKAB O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)[C@@H]1CCCCN1C(=O)c1cccs1 32908284 PKNOJTXLCHLHIL-QPPBQGQZSA-N 457.599 5.172 0 40 JKAB Cc1cccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C3CCCCCC3)OCO5)n2)c1 33279850 PLTXQPFSPZSMBN-UHFFFAOYSA-N 490.585 5.671 0 40 JKAB CCCCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)SC2=S)cc1 35039977 COAUCDCSTVNVDU-HMAPJEAMSA-N 499.013 7.257 0 40 JKAB COc1cc(NC(=O)c2scc(-c3ccc(Cl)cc3)c2-n2cccc2)cc(OC)c1OC 38651823 XNIRNOHLLFGJDO-UHFFFAOYSA-N 468.962 6.137 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3cc(Cl)ccc3OC)cnc2c1-c1cccc(Cl)c1 38829828 JHNLGXKMHWLVDE-UHFFFAOYSA-N 471.344 5.419 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 39761817 XPVJSVPZMTVDHH-UHFFFAOYSA-N 451.035 6.483 0 40 JKAB COc1ccccc1OCCOc1ccc(Cl)cc1/C=C1/N=C(c2cccc(C)c2)OC1=O 41108836 ASEGBGKXNWYDIU-LTGZKZEYSA-N 463.917 5.459 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)cc(C)c3C)cc2)c(C)c1 44947199 QPYTVBLTJVQPOY-NRFANRHFSA-N 466.603 5.436 0 40 JKAB CCCCOc1ccc2oc(C)c(C(=O)Nc3c(C(=O)Nc4cccc(C)c4)oc4ccccc34)c2c1 46086621 JFRKHLKTAYXVKW-UHFFFAOYSA-N 496.563 7.479 0 40 JKAB CC[C@@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1cc(OC)c(Cl)cc1OC 49005137 YBNJTYJUHPSVQG-MRXNPFEDSA-N 468.985 5.757 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 51357623 YSCUSNWXRIZDAW-UHFFFAOYSA-N 497.979 5.285 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)c1C 54072979 NSDZUQOGELDUMF-VWLOTQADSA-N 490.604 5.656 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)Nc1ccc(N[C@@H](C)c2ccccc2)cc1 58190628 OJMYCQUHRREEIG-SFHVURJKSA-N 457.599 7.009 0 40 JKAB Cc1ccc(Cn2cc(/C=C3/SC(=N)N(c4ccccc4Cl)C3=O)c3ccccc32)cc1 59143870 PMPDFVCOJAGIRN-NUQYHMEBSA-N 457.986 6.707 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)Nc1nc(-c2ccccc2)cs1 59271662 DMAFIJLIIGUJSL-UHFFFAOYSA-N 463.371 5.898 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 59500402 YAOKKESNEVLQAV-QQNJPBSNSA-N 458.355 5.410 0 40 JKAB biogenic CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cccc(Cl)c2Cl)=N1 62750992 GVTPEQXFRCQWTA-UHFFFAOYSA-N 471.797 5.403 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)Nc1cc(F)ccc1F 67207736 FFCONOXIGRJTPA-UHFFFAOYSA-N 477.240 5.024 0 40 JKAB Cc1cc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc(-c2ccc(F)cc2)n1 67257133 GKHGJMQYGQBWOT-UHFFFAOYSA-N 455.864 5.994 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@@H]2CCCCN2C(=O)OCc2ccccc2)cn1)C1CCCCC1 72215712 RLLUZDAAYFSLNB-VWLOTQADSA-N 493.648 7.020 0 40 JKAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4ccc5c(c4)c4ccccc4n5C)C3)cc2n1 72341333 SLKAYMFIXPFDJI-KRWDZBQOSA-N 477.490 5.331 0 40 JKAB CC(C)c1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCC/C=C/4)cc1 79188527 SBDJBSCAMUHVMW-HJVSESQNSA-N 490.596 6.438 0 40 JKAB Cc1ccc(-c2nnc(SCc3nnc(-c4ccccc4Cl)o3)n2-c2ccc(C)cc2)cc1 89642598 MFOCPXPDDGGPDS-UHFFFAOYSA-N 473.989 6.547 0 40 JKAB COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1OC(C)C 96115150 YZXBTMHCCWNJNH-GOSISDBHSA-N 488.492 5.108 0 40 JKAB biogenic CN1C[C@H](c2ccc(Cl)c(Cl)c2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 96190134 BTWLIFRLOVAGRN-LROUJFHJSA-N 479.363 5.132 0 40 JKAB CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2O)C(=O)[C@H]13 100744935 QHSKZVKGIKBLPT-BCFFICFCSA-N 491.628 5.407 0 40 JKAB C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccco1 102217683 IDSPQLJQCKACGL-DRMAHVMPSA-N 456.999 5.920 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C(=O)N1c1ccc(Cl)cc1 102735141 UWLGEGGSZYIQSL-PCCBWWKXSA-N 473.743 5.698 0 40 JKAB COc1ccc(N2C(=O)/C(=C\Nc3ccccc3-c3ccccc3)c3ccccc3C2=O)cc1OC 103004441 LWAYHAGEBUKBEK-PLRJNAJWSA-N 476.532 6.011 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1cccc3ccccc13)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103887959 KIKOTLHHUZMWIV-BMEPFDOTSA-N 496.004 5.791 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OCC(C)C 106700519 FAANIYKQVUAYQJ-UKWGHVSLSA-N 466.386 6.273 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(S[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)c1 113562751 PGKZGTSEXJIZRZ-HXUWFJFHSA-N 451.935 5.408 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)c(Cl)c1 222539994 ZJVHJKNYRKOMLS-QHCPKHFHSA-N 473.375 5.061 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222584438 DDCZLHXPNVATIL-MHZLTWQESA-N 493.047 5.440 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(OC)c(C)c1 222912307 AYHMDRCVHYOKOO-CUBQBAPOSA-N 474.626 5.659 0 40 JKAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 222939666 ZIWRRKKPIKJETF-RTWAWAEBSA-N 474.399 5.872 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1C(C)C 223289591 WMRINFBXRIPLEI-HNNXBMFYSA-N 487.449 5.077 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 223315979 SIEAXRSNIIWZIS-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223445665 JIAYDXIUFAKUTB-OAQYLSRUSA-N 499.479 6.088 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SCC(C)C)s3)ccc2Cl)cc1 223539385 CYVZLYBWWUNEQM-UHFFFAOYSA-N 497.067 5.301 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 223542615 ZRCOBCDOCZPGMX-LVXARBLLSA-N 495.088 5.987 0 40 JKAB COc1ccc(CN(C(=O)COc2ccccc2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 223572157 SKHYHPPEVNLQMY-PMERELPUSA-N 494.591 5.161 0 40 JKAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223666619 BFEGFKUOTFMUNL-SFTDATJTSA-N 474.007 5.015 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223776118 RFTSVAPMUXAUKJ-BJKOFHAPSA-N 471.538 5.226 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223826630 YJJZSJMJOIEPRO-SXOMAYOGSA-N 483.641 5.514 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 223934534 UJTRKLXRGXFYAA-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)cc(C)c1 224016815 JSZBGPXRGHJTPM-OUTSHDOLSA-N 486.656 5.409 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 224065042 SPPIGSWOGRJWIJ-AREMUKBSSA-N 463.021 5.357 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(OC)c(COc3ccc(-c4ccccc4)cc3)c2)cc1 224222978 MQTMKTLQUSNSPG-UHFFFAOYSA-N 465.593 7.536 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 224284691 FZEQVWKFPGPNBV-DEOSSOPVSA-N 473.082 5.748 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1Cc1ccncc1 224422982 SKUCLEYXSGMXEO-LOSJGSFVSA-N 457.578 5.259 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224482871 UBHLFNQGKMGOTM-ZEQRLZLVSA-N 489.984 5.959 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224513193 KOJBAILXJFLOKC-SFHVURJKSA-N 481.489 5.459 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1c1ccc(Br)cc1 224514073 AOIIUKZTTMRZHG-VXKWHMMOSA-N 467.436 5.938 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1 224983200 CFCQJANQNGDHSC-UHFFFAOYSA-N 486.449 6.985 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1C1CCCC1 225027764 NCPBYSVMOYFKJU-FGZHOGPDSA-N 458.414 6.564 0 40 JKAB O=C(Nc1ccccc1SCc1ccc(Cl)cc1)c1cc(Br)ccc1Cl 225074427 LIQGGMDFYUNJLK-UHFFFAOYSA-N 467.215 7.301 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)cc1C 225164966 XBRPRSLTYZYHKF-NSOVKSMOSA-N 495.652 6.015 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 225220788 RSRXZIVUGPXTSZ-DEOSSOPVSA-N 475.460 6.182 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 225558104 LXVKGLAZLBLALW-XXBNENTESA-N 461.071 5.604 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)C 225595608 CDDDMYNDPZEXTK-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 225607281 IFBMCMXROXSTJQ-QGZVFWFLSA-N 451.394 5.094 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225625949 PKLTXWHQSLJRAX-WZONZLPQSA-N 492.019 5.176 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)ccc1OCC(C)C 225764099 UQOTUYMLXCEZGB-UHFFFAOYSA-N 457.998 6.392 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3ccncc13)C2)C1(Cc2ccccc2F)CCOCC1 257219771 DIBRNORPHSESLV-UIOOFZCWSA-N 472.604 5.726 0 40 JKAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3[C@@H](CCCN3Cc3ccc(/C=C/C(=O)O)cc3)O[C@@H]21 257244766 IMRMIUKYAPMXGV-DGUAAQPYSA-N 463.574 5.075 0 40 JKAB O=C(c1ccc(Cc2ccccc2)nc1)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257301320 RXYIHJPXILCADR-HSZRJFAPSA-N 455.533 5.410 0 40 JKAB COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCC(=O)Nc1cccc(C)c1 408556912 KVJNAWMIGPMQEB-VWLOTQADSA-N 482.989 5.453 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(CSc2ccc(Cl)cc2)cc1 408575756 QJJQNYGTVWZJRP-UHFFFAOYSA-N 492.427 7.769 0 40 JKAB COc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1NC(=O)c1ccccc1C 408585364 FQZGDXGQHNJMDI-UHFFFAOYSA-N 486.593 5.324 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccccc2OCc2ccccc2)C(=O)O)o1 408631392 DQQPTYFAZALHKY-XKZIYDEJSA-N 494.956 6.195 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C(\Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O 408632970 IHBOWUSSVLHVRN-BKUYFWCQSA-N 465.962 6.283 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1C 408663203 GZFCWAMKOVFFCE-YBGOQADZSA-N 465.590 5.717 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)N4[C@H](C(=O)c5ccccc5)[C@@H]4c4ccccc4)cc3C2=O)cc1 408676267 CUBNJOSUKFCAQC-MCYRVCNVSA-N 486.527 5.244 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2ccc(Br)cc2)c1 408699092 RKWGGNKXNDHQOB-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(F)cc2)N[C@H]1c1cccc(Cl)c1Cl 408994401 ZLUKPDSRFWTNIF-IBGZPJMESA-N 453.366 5.903 0 40 JKAB O=C1N/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)N1C1CCCCC1 409085228 YPBMXDZKAWUCLL-MOSHPQCFSA-N 473.342 5.393 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409106188 MTMNPOSKWVSXBO-BEAUZRKQSA-N 466.342 5.170 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3cccc(Cl)c3)n(-c3ccc(C)cc3)c(=O)c2c1C 409109383 CORBAUIHKMRTKG-UHFFFAOYSA-N 484.046 6.011 0 40 JKAB COc1cc(CNc2ccccc2C)cc(I)c1OCc1ccccc1 409116726 LNQDDTZMGNKJEQ-UHFFFAOYSA-N 459.327 5.799 0 40 JKAB Fc1cccc(COc2c(Br)cc(CNc3ccccc3)cc2Br)c1 409119482 WTXJTXHEEHIBBO-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1ccccc1Cl 409122288 XICCBFYOYRLMIF-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(CC(=O)N3CCCC[C@H]3C)c12 409124438 HRPYKXFBYOGFQR-OJSPLJLUSA-N 453.608 5.049 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2Cl)n1C 409159221 ZNWCYSNLSHHEBI-CYBMUJFWSA-N 495.830 5.410 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(COc3cccc(C)c3)cc2)c2ccccc2)cc1 409182334 KBHZNOLAVLRMKU-GDLZYMKVSA-N 450.534 6.663 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409182641 MJGVHGOPSAIYTM-UHFFFAOYSA-N 471.211 7.890 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1cccc(Cl)c1Cl 409343711 IQESNRLKXFSACV-UHFFFAOYSA-N 491.824 5.275 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409348295 ORBQFKHIOKDXPU-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1Cl 409412003 PKTQFLOCGBVTLW-UHFFFAOYSA-N 458.967 5.327 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1 585267621 QTJLZMMOHSNDIO-HHHXNRCGSA-N 498.406 6.047 0 40 JKAB Cc1ccc(C(=O)N2CCN(C(C)C)CCCN(C(=O)CCc3ccccc3)c3ccccc3C2)cn1 643567185 UHRLFXSKHHVUEM-UHFFFAOYSA-N 498.671 5.112 0 40 JKAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCc3ccccc3C)ccc21 643578788 RQFHUHLCYLUNAF-UHFFFAOYSA-N 463.666 5.495 0 40 JKAB C[C@H]1CN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCC2)CCCCCO3)C[C@@H](C)O1 643579628 DZZJLZZMYVIKKY-ZRZAMGCNSA-N 476.661 5.444 0 40 JKAB Clc1ccc([C@@]2(Cn3ccnc3)OC[C@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 607832 GNZHVEIGGFMLSP-OZXSUGGESA-N 481.379 6.204 0 40 JKAB in-man COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4)c(Cl)c3N2)cc1 674829 SPIVNILPLWYUBP-IRXDYDNUSA-N 464.875 5.135 0 40 JKAB Cc1ccc(C(=O)CSc2nc(C)cc(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1 877815 MXFXQISMDZPSFJ-UHFFFAOYSA-N 458.008 5.453 0 40 JKAB Cc1cccc(C)c1NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 920123 RLTYXVUEGUHGID-UHFFFAOYSA-N 475.492 5.629 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(C)c(N)c2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 1222998 DYYJRMXAXRVALZ-UHFFFAOYSA-N 491.491 5.257 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5ccccc5n34)n2)cc1 1223186 VTIQOPXBRQFVHQ-UHFFFAOYSA-N 461.572 5.054 0 40 JKAB O=C(Nc1ccc(F)cc1)N(Cc1ccccc1Cl)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1336014 AXJXLBREJFMDLD-UHFFFAOYSA-N 493.922 5.326 0 40 JKAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1Cc1ccccc1 1467257 RASXTZQSKABWBO-MHZLTWQESA-N 470.569 5.758 0 40 JKAB CN(C)c1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 1757078 WVGNIYPZTJDIPV-NDEPHWFRSA-N 483.999 6.756 0 40 JKAB CCOc1ccc(/C=C/C(=O)Oc2ccc3c(=O)c(Oc4cccc(C)c4)coc3c2)cc1OCC 1915435 OXUJXHNVRKRJRY-GXDHUFHOSA-N 486.520 6.310 0 40 JKAB CCOc1ccc2ccccc2c1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 2073730 KOEPDIMYVTZFBN-HHHXNRCGSA-N 492.604 6.886 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(C(=O)OC)cc3)sc2c1 2198408 YIAISMXMXQBBLI-QHCPKHFHSA-N 496.544 5.502 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCc1ccc(Cl)cc1 2200950 APPHMHRMIMZIKD-UHFFFAOYSA-N 462.929 6.416 0 40 JKAB biogenic CC(C)(C)c1cc(COCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 2271179 YBMPLJHCFFZMKV-UHFFFAOYSA-N 454.695 8.005 0 40 JKAB CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1 2397916 IPIGDUGWUWVHSX-HNNXBMFYSA-N 454.980 5.066 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OCc4cccc(Cl)c4)ccc3c2=O)cc1 2412441 ODKZHGVKIDYJHP-UHFFFAOYSA-N 460.835 6.720 0 40 JKAB biogenic O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1c2ccccc2Sc2ccccc21 2636087 HKGPLWYIVPTHJJ-UHFFFAOYSA-N 486.618 5.707 0 40 JKAB CCOc1ccc(C(=O)c2cnc3ccc(C)cc3c2S(=O)(=O)c2ccc(OC)cc2)cc1 2715784 BMYYWURPCWUQBN-UHFFFAOYSA-N 461.539 5.014 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3cccc(OC)c3)c3cc(Br)ccc3n2)cc1 2764178 RTKVTDPLJFQVRK-UHFFFAOYSA-N 461.359 6.488 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)N(C1CCCCC1)C1CCCCC1 2798853 VVSSWOLQRNRLMZ-UHFFFAOYSA-N 483.625 6.810 0 40 JKAB COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc3ccccc3c2)C(Cl)(Cl)Cl)cc1 3124854 STXSRMFCAQIDAR-IBGZPJMESA-N 482.820 5.261 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2[C@H](C)CCC[C@H]2C)sc2c1CCCC2 3193244 ZGWXUCHEFVVSPO-IAGOWNOFSA-N 464.635 6.258 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3)c3c(C)nn(-c4ccccc4)c3n2)cc1 3225953 JMQOOHNHFCTPQE-UHFFFAOYSA-N 492.535 5.200 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3ccccc3c2)cc1F 3247523 QTMXGAJRTZPBCA-SANMLTNESA-N 474.557 5.042 0 40 JKAB O=C(COC(=O)c1sc2cc(Cl)ccc2c1Cl)Nc1cc(C(F)(F)F)ccc1Cl 3276383 IIWLDVNWHAAAND-UHFFFAOYSA-N 482.694 6.676 0 40 JKAB O=C(c1cc(F)cc(F)c1)N(c1ccc(Oc2ccccc2)cc1)c1nc2ccccc2s1 3277142 FRQPTAHGYCJEDJ-UHFFFAOYSA-N 458.489 7.345 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)c1 3284413 WUPRKBZXVWOAMW-UHFFFAOYSA-N 467.497 5.205 0 40 JKAB CCN(c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1)C(C)C 3299957 IUSPENSLSQUTFV-UHFFFAOYSA-N 481.596 6.240 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(Cl)cc1 3311530 BZWCWRFFDRRLEU-UHFFFAOYSA-N 460.990 5.578 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@@H](C)c3ccccc3)nnc2-c2ccc(OC)cc2)cc1 3336601 FHMJKWOGOJVDDW-IBGZPJMESA-N 488.613 5.311 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 3355828 RUTKHFIBXTYTEC-UHFFFAOYSA-N 495.402 5.595 0 40 JKAB COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc3c2c(C)nn3-c2ccc(Cl)cc2)cc1 3383042 WQABEPMYXQPNGI-UHFFFAOYSA-N 460.364 7.378 0 40 JKAB O=C(Nc1ccccc1Cc1ccccc1)C1CCN(c2ncnc3sc4c(c23)CCCC4)CC1 3383183 PRHLFMJOEUCTOD-UHFFFAOYSA-N 482.653 6.016 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 3421524 VXLASUUINCOTGO-PGRDOPGGSA-N 458.587 5.261 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 6197780 RNIVBPQQWULOKM-IBGZPJMESA-N 473.617 5.868 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4cccc(C)c4C)c(N)c23)cc1 6443220 VLMNLFZBEMFOBD-UHFFFAOYSA-N 479.605 7.090 0 40 JKAB C[C@H](NC(=S)NC(=O)c1cc(Br)ccc1Cl)C12CC3CC(CC(C3)C1)C2 8443392 ANIJCHGAUMIWJJ-ABROSTTOSA-N 455.849 5.312 0 40 JKAB CCc1ccc2occ(CC(=O)Nc3c(C(=O)Nc4ccc(OC)cc4)oc4ccccc34)c2c1 8612020 TWUANASCFJAWIS-UHFFFAOYSA-N 468.509 6.184 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)c1 8735800 ZNUOVUTZHVXBBM-UHFFFAOYSA-N 455.602 6.489 0 40 JKAB CCCn1c(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)nnc1-c1ccncc1 8749813 JRIQAGPBKXQSSC-UHFFFAOYSA-N 479.993 5.927 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3C)CC2=O)cc1 8752354 QTHDVEQSVMHGJF-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB Cc1cccc(OCCCn2c([C@@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)c1 8754918 ZWVIEFOLNINVMR-HXUWFJFHSA-N 459.977 5.988 0 40 JKAB CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(Cl)c3)o2)c(C)c1 8831350 LYFIBMXDPIFFRN-UHFFFAOYSA-N 456.011 6.190 0 40 JKAB CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c(C)c1 8835528 SCVPZSAZTJIKPE-UHFFFAOYSA-N 476.429 6.535 0 40 JKAB CCc1nc2sc3c(SCC(=O)Nc4ccc(C)cc4)ncnc3c2c2c1COC(C)(C)C2 8837148 DOUPFKZSVGXDGW-UHFFFAOYSA-N 478.643 5.692 0 40 JKAB CCOP(=O)(OCC)c1nc(Cc2cccc3ccccc23)oc1NCc1ccccc1 8868819 ACZKTACAPZHXEL-UHFFFAOYSA-N 450.475 5.922 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(F)cc3C)cc12 8898403 VUNGZOYCDLAFLP-UHFFFAOYSA-N 481.501 5.011 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 8901603 ZNDDCNOGQGBJEI-UHFFFAOYSA-N 492.019 5.734 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1 9128279 JVQNWUJAOAYNNR-UHFFFAOYSA-N 492.576 5.229 0 40 JKAB O=c1c2cc(I)ccc2nc(SCCc2ccccc2)n1-c1ccccc1 9236363 CGABDOODNVPXBF-UHFFFAOYSA-N 484.362 5.325 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9238014 WSRDVAVPYJOUDC-SFTDATJTSA-N 477.977 5.005 0 40 JKAB CCc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)cc1 9238100 JRTWOMVJVNHDIN-VXKWHMMOSA-N 476.005 5.559 0 40 JKAB COc1ccc(-n2c(/C=C/c3c(C)n(Cc4ccccc4)c4ccccc34)nc3ccccc3c2=O)cc1 9309050 NKDVRQGRMMDHRL-QZQOTICOSA-N 497.598 6.876 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1ccccc1 9382831 WOFSSOYLDVBLBI-UHFFFAOYSA-N 498.555 6.003 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccc(Br)cc4)cc3O)n[nH]c2C)cc1OC 9409653 YSTHCCOLHMINHV-UHFFFAOYSA-N 495.373 6.116 0 40 JKAB Cc1ccc(-n2c(SC[C@@H](O)COc3ccccc3C(C)C)nnc2-c2cccnc2)c(C)c1 9469357 BSJBJCMAWZRIHX-QFIPXVFZSA-N 474.630 5.602 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 9496681 YYOZWKJARYWWCT-UHFFFAOYSA-N 470.904 5.280 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3ccc(Cl)c(C)c3n2)cc1 9500201 FVKKTPAALMEKOH-UHFFFAOYSA-N 464.348 6.865 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C)n2C2CCCCC2)cc1OC 9507948 JXLDQCZZVVAJBF-UHFFFAOYSA-N 466.607 5.507 0 40 JKAB CCOc1ccc2nc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)sc2c1 9540961 BDYHTFLTWIZXNI-UHFFFAOYSA-N 457.599 5.176 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CCN1CCCCCC1 9637449 QELPKZJKYDCFJY-UHFFFAOYSA-N 476.642 6.463 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)c(C)n1Cc1ccccc1 9666819 HOCALVPLHKYCDN-HSZRJFAPSA-N 461.543 5.024 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N[C@@H](C)c3ccc(F)cc3)n2C2CCCCC2)c1 9672592 WVOFKLXUUSKJCP-SFHVURJKSA-N 497.640 5.513 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)[nH]c2-c2ccc(OC)cc2)cc1 9674185 YFNFMKQZCMPRTE-UHFFFAOYSA-N 463.534 5.631 0 40 JKAB O=C(Nc1ccc(-c2csc(NC(=O)c3cncn3-c3ccccc3)n2)cc1)c1ccccc1 9803708 LXRYDVRXVDAKJZ-UHFFFAOYSA-N 465.538 5.500 0 40 JKAB Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)c(C)c1)cn2CC(=O)Nc1ccc(Cl)cc1 9856804 IERMUQAEHNKJDI-UHFFFAOYSA-N 495.000 5.052 0 40 JKAB O=C(CNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)Nc1cccc(C(F)(F)F)c1 9892733 ZPTWANFBUYDQLN-UHFFFAOYSA-N 479.466 5.428 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccc(F)cc3)=NN2c2ccccc2)o1 10013378 ASHYIUFVQGAKEX-HHHXNRCGSA-N 462.528 6.936 0 40 JKAB O=C(CCCS(=O)(=O)c1ccccc1)N(Cc1ccccc1)c1nc2ccccc2s1 10218443 ORVGCGGFDGGBQT-UHFFFAOYSA-N 450.585 5.084 0 40 JKAB O=C(CCCS(=O)(=O)c1ccccc1)N(Cc1ccccc1)c1nc2c(F)cc(F)cc2s1 10218464 RYNFTYVJBKBINB-UHFFFAOYSA-N 486.565 5.362 0 40 JKAB Cc1ccc(CNC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1 10337689 GSKQOJSZKFEMND-UHFFFAOYSA-N 477.413 5.198 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc1 11852526 DEZKWNGINBSRJO-UHFFFAOYSA-N 493.654 5.611 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1cccnc1 11852557 QZJIDEFRERTWOZ-IECYMLKTSA-N 465.615 7.220 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccc(C(C)C)cc1)N(C(=O)[C@H](C)Oc1ccccc1)CC2 11882612 NRCPSWJXAUQOJG-IDISGSTGSA-N 489.612 5.800 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2sccc2C)cc1 12478040 IPMBYCLMHOYXHY-VWLOTQADSA-N 494.682 6.087 0 40 JKAB CCN(CC)C(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)c1 12633417 UWFJVAFCAHMSFN-UHFFFAOYSA-N 499.640 5.456 0 40 JKAB C[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)Nc1ccccc1-c1ccccc1 12795500 LTNSDRHJLRGOIE-HNNXBMFYSA-N 492.025 7.391 0 40 JKAB C[C@@H](Sc1nnc(/C=C/c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12857632 YGYOISJTPRVFIG-VCFDLTMXSA-N 470.879 5.906 0 40 JKAB CC(C)C(=O)N1CCC[C@@H](C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1 13001812 HTZZTOPVKHKSEO-OAQYLSRUSA-N 479.024 5.046 0 40 JKAB CC(=O)c1ccc(N(Cc2nc(-c3ccc(C)cc3)no2)S(=O)(=O)c2ccc(Cl)cc2)cc1 13057929 MKHGQAXWKSNNON-UHFFFAOYSA-N 481.961 5.297 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)cc1OC 13097667 ZQJNNKWNEGZBCI-UHFFFAOYSA-N 464.566 5.316 0 40 JKAB CC(C)(C)[C@@H]1CCc2sc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)cc2C1 13127200 NRHRNSYUUUEXAB-GOSISDBHSA-N 468.619 5.119 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)NC(=O)Nc1ccccc1F 13149957 IVYHFSKGCUNTMP-UHFFFAOYSA-N 473.961 5.293 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494980 JMGNZVNFKFMHIV-XMMPIXPASA-N 476.600 5.261 0 40 JKAB O=C(c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCCc2ccccc21 13670712 WTUWMZFQKMTKPX-UHFFFAOYSA-N 482.605 5.675 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 13671858 DNCVCTNAIHHOOL-OAQYLSRUSA-N 478.658 5.619 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1OC 13770425 JNDNTHLSCNZKQY-FNZWTVRRSA-N 478.932 5.718 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 13980582 GMDUCQTYLFUHAL-UHFFFAOYSA-N 456.567 5.821 0 40 JKAB CCc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3ccco3)C2)cc1 14187534 UHCFASYQRPZORC-AREMUKBSSA-N 478.983 7.461 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1cccc(OCc2ccccc2)c1 14269497 YNUJQZWAMXSZRK-UHFFFAOYSA-N 466.006 5.646 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1 14271894 BERMRTURZKPUBI-MRXNPFEDSA-N 453.995 6.106 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c1 14412531 INWFBGVVULNIPH-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1nc(COc2ccccc2C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)no1 14801099 LWVFUYCPUSBNJK-UHFFFAOYSA-N 474.464 5.275 0 40 JKAB CC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2CC(C)C)c1 15421509 LEACUKWSOSQUJO-UHFFFAOYSA-N 492.432 5.597 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc3c(C)c(C(=O)c4ccc(OC)c(OC)c4)oc3c2)c1 15729424 ZMHWVCSJMCUQFI-UHFFFAOYSA-N 475.497 5.259 0 40 JKAB biogenic Cc1ccccc1NC(=O)c1nc(SCc2ccccc2F)ncc1Sc1ccccc1 15860678 LEFKCDPKGMIPOF-UHFFFAOYSA-N 461.587 6.620 0 40 JKAB Cc1c(C)c2ccc(OCC(=O)N3CC[C@]4(O)CCCC[C@H]4[C@@H]3c3ccc(Cl)cc3)cc2oc1=O 15954037 RQAOWPXMYCUDAF-PAUTXSKSSA-N 496.003 5.337 0 40 JKAB biogenic Cn1ccnc1[C@@H](NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)c1ccc(Cl)cc1 16261874 WUQXAPWNOJDVGM-FQEVSTJZSA-N 485.396 5.560 0 40 JKAB Cc1ccc2ccc(C(=O)CCCCCCCCC(=O)c3ccc4ccc(C)nc4c3O)c(O)c2n1 16348843 UHKHWBNKOBFKEY-UHFFFAOYSA-N 484.596 6.997 0 40 JKAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc(Cl)c1OCc1ccccc1Cl 16605820 FKEWRAXNVUJEEN-YFKJYVEOSA-N 474.472 7.420 0 40 JKAB CCOc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 16688485 LSJKIERVLXBRTR-QFIPXVFZSA-N 474.370 5.389 0 40 JKAB COc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2cccc(OC)c2)cc1 16789140 KLRMONRVPFOUDW-UHFFFAOYSA-N 453.567 6.397 0 40 JKAB CCN(CC)CCC[C@@H](C)Nc1cc(/C=C/c2ccc(Cl)cc2)nc2cc(N(C)C)ccc12 17106784 IHVLNHIQZZXWLC-FFXXTYGZSA-N 465.085 7.047 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1 17155601 GYUTVXDBWDNYSA-UHFFFAOYSA-N 482.414 5.154 0 40 JKAB CCCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 18119747 GJMUDKOCPGQEEI-FZDFQQAASA-N 479.576 5.959 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)c1c(c3ccccc3n(C)c1=O)N2 18197693 PZSHFSURVHOAGQ-HSZRJFAPSA-N 452.945 5.923 0 40 JKAB Cc1nn2c(nnc3c(=O)n(-c4ccccc4C(F)(F)F)ccc32)c1-c1ccc(Cl)cc1 19821540 WHGMUISIIUQXLA-UHFFFAOYSA-N 455.827 5.076 0 40 JKAB Cc1nnc(S[C@H](C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)c2ccccc2)s1 19957103 BTTVVUSUKZECNG-INIZCTEOSA-N 489.648 5.602 0 40 JKAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 20108537 YFCVYCAEEKDJIT-IBGZPJMESA-N 474.582 5.609 0 40 JKAB CC(C)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1 20766780 YSHACAGWTNLAFW-UHFFFAOYSA-N 452.551 5.343 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2cccs2)cc1 20855054 HPXZKVGOWVWDKI-NRFANRHFSA-N 450.361 5.959 0 40 JKAB O=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 21962763 YCNOPCSKIARZTN-UHFFFAOYSA-N 469.560 5.347 0 40 JKAB CCOc1ccc(CCNC(=O)c2cccnc2Nc2ccc(Br)cc2)cc1OCC 22072018 QIBULDMJJYYREL-UHFFFAOYSA-N 484.394 5.358 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc3ccccc3c2)c(C)cc1I 22567659 ZTTUAGMOSCPNJM-UHFFFAOYSA-N 460.340 5.188 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c(Cl)c4)cc3n2)cc1 22572970 QRKBSNXNCWJYEW-UHFFFAOYSA-N 463.969 5.489 0 40 JKAB Brc1cccc(-c2nc(CSc3nnc(NC4CCCCC4)s3)cs2)c1 23864698 QUSJMBFVECIQDS-UHFFFAOYSA-N 467.483 6.461 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 26120331 VKNIJABDWCGFTJ-UHFFFAOYSA-N 460.665 5.350 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3cc(C(C)(C)C)ccc3c2Cl)sc(C(C)=O)c1C 26688094 DGPJWJXIHCBYJA-UHFFFAOYSA-N 478.035 6.854 0 40 JKAB Cc1cc2oc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCCCC3)cc(=O)c2cc1C 28402770 BIKZLZUSEMCQFA-DEOSSOPVSA-N 460.618 5.664 0 40 JKAB Cc1cnc2c(S(=O)(=O)N(C)[C@@H](C)c3cccc(NC(=O)c4ccccc4)c3)cccc2c1 29378088 HEUIMTSTYCZDJL-IBGZPJMESA-N 459.571 5.177 0 40 JKAB COc1ccc([C@H](NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)C2CC2)cc1 31258270 XULFIYODUWFSDO-RUZDIDTESA-N 485.609 5.191 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccc(Cl)c1Cl 32125231 GBECMYBFYPFXQE-UHFFFAOYSA-N 454.357 5.208 0 40 JKAB Cc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)Nc4c(C)cc(C)cc4C)nc23)c1 33262606 RPMKTXDNJOUQAC-UHFFFAOYSA-N 483.597 5.068 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C(O)=NC2=S)cc1 33422882 RUVPVJYSDCGNEN-CPNJWEJPSA-N 477.498 5.097 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(-c4ccccc4)c3C)C2=O)cc1Cl 33547079 UOVDCEGKRALYKO-WSDLNYQXSA-N 495.988 5.431 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3n2)cc1 33579075 YBTXTBBFQLMIOO-UHFFFAOYSA-N 497.580 5.433 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccc(C(=O)O)c4C)c3C)C(O)=NC2=S)cc1 33586621 MKBDKMAPXFHTRZ-HYARGMPZSA-N 487.581 5.335 0 40 JKAB C[C@@H]1CCCC2=C1[C@H](c1ccc(Cl)cc1)n1c(s/c(=C\c3ccc(Cl)cc3)c1=O)=N2 38316153 GABSYHKVFPHDHM-YQNAQZMXSA-N 455.410 5.342 0 40 JKAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 38752682 DHUVGVZBUPSCFS-OAQYLSRUSA-N 492.519 5.611 0 40 JKAB Cc1ccccc1Nc1nc(-c2sc(NC(=O)c3cnc4ccccc4n3)nc2C)cs1 40556467 VBXOQYNFLONLHZ-UHFFFAOYSA-N 458.572 5.823 0 40 JKAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 44875239 ISSTZINBHHUNGF-UHFFFAOYSA-N 498.048 5.057 0 40 JKAB Cc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccc(Br)cc1 45891050 OEPNEQCHOZKBAN-UHFFFAOYSA-N 476.994 5.425 0 40 JKAB CCOc1ccc(-c2nc(CN(c3ccc(OC)cc3)S(=O)(=O)c3cccs3)c(C)o2)cc1 48989790 XHCAYVZJGQZRFE-UHFFFAOYSA-N 484.599 5.514 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3c(C)cccc3C)nc3ccsc3c2=O)cc1C 57426346 AABBPVDPOJKTII-UHFFFAOYSA-N 463.628 5.471 0 40 JKAB CCOc1ccccc1N1CCN(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1 57427828 MAHBEOIXNSZZDJ-UHFFFAOYSA-N 470.573 5.037 0 40 JKAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)CC(=O)Nc2ccccc2Br)cc1 58163250 INIKNQPFPYEWNV-HSZRJFAPSA-N 466.379 5.008 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)NCc1cccc(Cl)c1 67207864 QQQUUQGKKRUUTR-UHFFFAOYSA-N 489.732 5.077 0 40 JKAB CC(C)c1cccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)c1 67289340 USPMLYYEHJSXTE-UHFFFAOYSA-N 493.361 5.090 0 40 JKAB NC(=O)[C@@H]1CCCN1Cc1cccc(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)c1 68767370 XFZQRPNACIDVBT-DEOSSOPVSA-N 491.657 5.701 0 40 JKAB Cc1csc(NC(=O)C2CCN([C@H](C)C(=O)Nc3ccccc3Sc3ccccc3)CC2)n1 70003724 ROOYLGPCRMCRMH-GOSISDBHSA-N 480.659 5.280 0 40 JKAB CCCCN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 72215048 XAZPAQDUHUYYTC-JOCHJYFZSA-N 473.639 5.457 0 40 JKAB CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 72215245 FRJUESRAUMFYPI-DENIHFKCSA-N 473.639 5.456 0 40 JKAB C[C@@H]1CCC[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)[C@@H]1C 78757431 KFQMHCGSFGHVOD-SXGZJXTBSA-N 485.968 5.258 0 40 JKAB C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc2ncccc2c1)CC(=O)O3 79190055 ANCJBVFGWXAAGZ-BCXIWGKMSA-N 499.563 5.863 0 40 JKAB Cc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)[C@H](c4ccc(C)cc4)C3=C(O)C2)cc1 100426012 WOKLPIVXNLDIIP-SLGOVJDISA-N 494.591 6.718 0 40 JKAB CC1=NN(c2ccc(C)cc2)C(=O)[C@@H]1C(c1ccccc1)[C@H]1C(=O)N(c2ccc(C)cc2)N=C1C 100927474 WIGPEUXUNPHFLE-UIOOFZCWSA-N 464.569 5.465 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1 101252832 DLMAWDOBBYYXGS-ZRBLBEILSA-N 482.458 5.155 0 40 JKAB CC(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@H]3c2cccc(Cl)c2Cl)cc1 101459171 LPHSPXAMCMTQIY-XMMPIXPASA-N 463.368 6.375 0 40 JKAB O=C(Nc1cccc(Cl)c1)C(=O)[C@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 102968381 WWCNKUDKBYRCCD-JYFHCDHNSA-N 483.907 5.412 0 40 JKAB COc1ccc(/C=C2/S[C@@H]3NC(c4ccc(OC)cc4)=C[C@@H](c4ccccc4)N3C2=O)cc1 104828412 AZXAFSRFEDFGJP-WIMHIUBGSA-N 456.567 5.289 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)/C=C/c1ccccc1 105301131 LULHSQHFOAPDAQ-AYBZSUDKSA-N 490.665 8.166 0 40 JKAB O=C1S/C(=C\c2c(F)cccc2Cl)C(=O)N1Cc1ccc(I)cc1 106751116 IPWJQAMWQSXEMY-NVNXTCNLSA-N 473.694 5.320 0 40 JKAB Clc1cccc([B-](c2cccc(Cl)c2)(c2cccc(Cl)c2)c2cccc(Cl)c2)c1 195812409 VMRRFTUAQNSALB-UHFFFAOYSA-N 457.016 5.678 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OCC)c2)C1=O 205689104 NDRHRHBXFBNJKU-BUVRLJJBSA-N 491.565 5.417 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 216484249 RPNAXPZLQZMNPS-HXUWFJFHSA-N 466.603 5.302 0 40 JKAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)c(Br)c(Cl)c1O 222687512 PVQWDRHQUVOMGA-HWOJHCLVSA-N 482.831 5.581 0 40 JKAB COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)Cc2ccc(Cl)cc2)cc1 222847137 QBRUBQXVZJUIMY-IBGZPJMESA-N 499.438 5.321 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)cc1 223123847 ADQASLCVUHNTNG-ZEQRLZLVSA-N 461.587 5.433 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 223356237 KYQRMPWCUAOWCQ-RUZDIDTESA-N 465.037 6.148 0 40 JKAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223363880 SJQSNOYZMAEPSB-HHHXNRCGSA-N 463.021 5.815 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223525249 APBCQULIMQTXLY-JOCHJYFZSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 223709177 CKICXYNMENWVKX-QDPGVEIFSA-N 474.620 5.540 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 223818594 SRTGYQTVEFLGGU-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 223929617 KFEIOPLMXHIJOL-HSZRJFAPSA-N 479.448 5.713 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)cc1 223983600 NQFQJHJYMHASBK-IZZNHLLZSA-N 467.598 5.316 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 224017513 BWZYPHCMORBODP-KRWDZBQOSA-N 454.995 5.007 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 224019791 FCWUDNRLRLJGOQ-UHFFFAOYSA-N 478.658 5.447 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 224148978 GOKHWYSTGYAHLW-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 224230878 BNPLWUHRLOPIDI-PMERELPUSA-N 482.668 6.383 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1C 224281792 CSFXESSVFNHWJB-RPBOFIJWSA-N 494.447 7.442 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 224288598 ZZWDTOWRQRRRCK-RUZDIDTESA-N 464.606 5.084 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)c1 224313622 DUNSZFYZHBOGEJ-KAYWLYCHSA-N 452.627 6.283 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 224313757 PATHBZJBRCGGBH-HXUWFJFHSA-N 471.425 5.309 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 224423895 GGJFMKULMGAEBY-XZOQPEGZSA-N 471.586 5.798 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 224463992 HUWALTQUGXEUPQ-NRFANRHFSA-N 451.394 5.096 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2cccnc2)c1C 224558751 JQKCZZLXCCJNSD-DQEYMECFSA-N 455.587 5.070 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 224622020 XGLVGNLISVRHAY-GDLZYMKVSA-N 470.657 6.097 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)c(OC)c1 224813553 ASXHQMYLBJPNEQ-JWQCQUIFSA-N 462.619 5.583 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCC3)c2C)c1 224836190 CRWPTBMTHYBNQH-FTJBHMTQSA-N 476.646 5.809 0 40 JKAB CC(C)c1ccccc1N(Cc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1)S(C)(=O)=O 224841181 ZDXDABPODODYPV-OAQYLSRUSA-N 464.631 5.310 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1 224866269 IPYIFXFRARGDIV-ZEQRLZLVSA-N 494.041 6.670 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 224961463 VXLNJMOKLXHURU-UHFFFAOYSA-N 477.269 7.587 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 224967103 PYRLZSVBCBYGMJ-MUUNZHRXSA-N 472.604 5.457 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br 224998701 IXOOYGDAODGDIM-MOPGFXCFSA-N 489.454 5.283 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 225126175 IEZJDVKDDVWAFL-NDEPHWFRSA-N 456.630 5.851 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 225130269 OJTSCHXLKXLRAT-DEOSSOPVSA-N 473.082 5.830 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 225211493 HZLBFGJYYWASSV-DLBZAZTESA-N 451.007 5.044 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 225226232 PDWCYLWMAGVQJR-FQEVSTJZSA-N 487.482 5.839 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1cccnc1 225337150 DTOQXNYQWWWDJQ-NSOVKSMOSA-N 497.668 5.908 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)CCc1ccc(Cl)cc1Cl 225377947 JCUHCKQVUWURJR-UHFFFAOYSA-N 450.749 7.019 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225488667 KKQNJKHXCFTOGJ-JTSKRJEESA-N 481.489 5.949 0 40 JKAB COc1ccc(Cn2c(SCc3nc(-c4ccc(Cl)cc4)no3)nc3ccccc3c2=O)cc1 225531603 ZIHPCVGGQYSEEH-UHFFFAOYSA-N 490.972 5.449 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 225541937 OBVJKAGUYMYBLI-SANMLTNESA-N 460.643 5.004 0 40 JKAB Cc1cccc(C2(C(=O)Nc3ccc(OCCN4C[C@H](C)C[C@@H](C)C4)cc3)CCOCC2)c1 225566868 KDAXQYSTUFIOLS-DHIUTWEWSA-N 450.623 5.039 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225607460 ILIXIJAGQIWKMV-INIZCTEOSA-N 485.839 5.748 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 225634533 BRDSOXIZAKVKDD-HTAPYJJXSA-N 465.034 5.434 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 225693481 OJFPZFZISPMDAG-KSFYIVLOSA-N 499.479 6.088 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 225721693 VUHCTJLRYOSUFR-MBSDFSHPSA-N 493.475 6.218 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 225747936 PXCYEBDDNLNDJJ-PGRDOPGGSA-N 479.448 5.711 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)cc1Cl 225866566 MUATWVMZTHXOIW-UHFFFAOYSA-N 470.944 6.291 0 40 JKAB S=C(NCc1ccccc1Cl)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1 225938040 XQCBQEUFPMPELL-UHFFFAOYSA-N 493.080 5.517 0 40 JKAB Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2Cc2ccccc2OCc2ccccn2)n1 257247471 IZEAIEDKKUHDCF-RUZDIDTESA-N 469.564 5.566 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2Cl)C1 257333486 YBTLNISVNWDSDV-GDLZYMKVSA-N 491.031 5.690 0 40 JKAB CCc1s/c(=N\C(=O)c2ccc(OC)c(OC)c2)n(CC)c1-c1ccc(Br)cc1 408561352 IFXDNIYXTSGKQI-GYHWCHFESA-N 475.408 5.320 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 408574338 HDMBRRNYEGMYKO-MHZLTWQESA-N 488.609 5.670 0 40 JKAB CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 408600811 COTHHNZNFZXOGQ-QGZVFWFLSA-N 488.993 5.225 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Br)ccc1OCc1cccc(Cl)c1 408608140 KNEWBDYXRYEFBV-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]12 408621638 NBGJXTGEEAEUKU-VUUXHMSQSA-N 462.332 5.133 0 40 JKAB CS(=O)(=O)N(CC(=O)NC(c1ccccc1)c1ccccc1)c1cc(Cl)c(Cl)cc1Cl 408629882 JQUMBGDJROIAJA-UHFFFAOYSA-N 497.831 5.319 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1)Nc1ccc(Oc2ccccc2)cc1 408654120 JOGOHBGLQAWUSM-OAQYLSRUSA-N 480.520 5.167 0 40 JKAB CC[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 408660741 WUAMXJXKDRKOQL-NRFANRHFSA-N 481.335 5.308 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(Cl)cc2)cc1C 408698377 NAUJVACJGNNLQI-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)CCCOc1ccc(Cl)cc1Cl 408714612 SSOUMCPLGGMWIB-UHFFFAOYSA-N 476.404 6.159 0 40 JKAB O=C(O)c1ccccc1C(=O)Nc1ccc2nc(SCc3ccccc3Cl)sc2c1 408749177 FDYCIIZLYDQTNL-UHFFFAOYSA-N 454.960 6.193 0 40 JKAB O=C(Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1)[C@H]1CCCC[C@H]1C(=O)O 408751190 XNXFAYWNXQSGCF-LEWJYISDSA-N 476.623 6.571 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4C)c(OC)c3)C(=O)O2)cc1 409002805 AWMXSFOQGVIVGX-ULJHMMPZSA-N 485.536 5.746 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccc(C)cc1 409057422 PUNLXISNAQKJDQ-UCQKPKSFSA-N 465.958 6.477 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccc(Cl)cc2)cc1C 409096306 DDXYCZPTWDYXJC-RTBURBONSA-N 469.054 6.086 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)cc(Br)c1OCc1ccc(Cl)cc1 409112322 FWCHXVLIPKDBTK-UHFFFAOYSA-N 474.826 7.255 0 40 JKAB Cc1ccc(Cl)cc1NCc1cc(Br)c(OCc2ccccc2)c(Br)c1 409115934 JWFILEOUZLYOGH-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)C1=O 409126559 CNMPEBPLKIQMEF-OCKHKDLRSA-N 475.795 6.162 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3c(CC)cccc23)C1=O 409136074 WPHUECISNYEYMH-MTJSOVHGSA-N 473.425 7.005 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4Cl)n3N)n2)cc1 409154234 GELNAKJFQZBTKS-UHFFFAOYSA-N 491.429 5.128 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2CC)cc1 409155884 DUKFQEPOLCJQCT-GOSISDBHSA-N 452.624 5.855 0 40 JKAB CCN1C(=O)S[C@H](Cc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409159825 ACTAPWQJDRWVRQ-QGZVFWFLSA-N 484.799 5.317 0 40 JKAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)c1cccc2ccccc12 409179096 PCBMCWWUOIJEDW-UHFFFAOYSA-N 499.906 5.342 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc(Cl)c4)cc3)C(=O)O2)cc1Cl 409196803 ZBJWEUYBPCHOON-NHDPSOOVSA-N 452.293 5.866 0 40 JKAB O=C(Cn1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)Nc1ccccc1 409214103 RDJCNLNBOCXZMK-YDZHTSKRSA-N 487.968 6.174 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)ccc1OCc1ccccc1 409242204 VMIZSKBOODUTOI-YDZHTSKRSA-N 492.528 5.088 0 40 JKAB COc1ccccc1Cn1nc(-c2ccc(C(C)(C)C)cc2OCC(=O)O)cc1-c1cccc(F)c1 585265207 YWGWKGMRKUCFGS-UHFFFAOYSA-N 488.559 6.174 0 40 JKAB CCn1nc(C(C)C)cc1C(=O)N1CCC2(CCCCCCOc3ccccc3C(=O)NC2)CC1 643558554 PMZBCZDJOYQLCC-UHFFFAOYSA-N 480.653 5.022 0 40 JKAB O=C(CCn1ncc2ccccc21)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643575785 LBOOLSLTZVUKBJ-UHFFFAOYSA-N 470.573 5.595 0 40 JKAB COc1ccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)COc2ccccc2)cc1OC 643576140 QDMCMOUCNSBMMC-UHFFFAOYSA-N 488.628 5.837 0 40 JKAB CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@]34C[C@H]5[C@](C)(CC[C@H]6C(C)(C)CCC[C@]65C)N(c5ccccc53)[C@H]4N2C1=O 1772591342 ABIOOQOEQUFJTE-IFRRVSIBSA-N 489.704 5.231 0 40 JKAB CCOC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1 710683 ARBVWBDRKFKWCN-UHFFFAOYSA-N 459.464 5.512 0 40 JKAB COC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2cc(C)ccc2C)c1C 868940 DDYMMNXRFWWXIH-UHFFFAOYSA-N 450.560 5.284 0 40 JKAB Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1 908326 HKGBGQZVDIBMTP-LAUBAEHRSA-N 496.706 5.062 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)C3CCCCC3)n2)cc1OC 919891 KYNQUWSIBMBIBP-UHFFFAOYSA-N 469.529 5.063 0 40 JKAB CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OCc3ccccc3C)c(OC)c2)nc1C 956396 YMRUSNUFQOSOAW-ACCUITESSA-N 466.559 5.176 0 40 JKAB O=C(COC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(Br)cc1 1094581 QNFNJEFHODJGHM-UHFFFAOYSA-N 463.287 5.206 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCSc1nnc2ccccn12 1100440 JIKWXEVILBCLRY-UHFFFAOYSA-N 466.588 5.064 0 40 JKAB O=C(C1CC1)N1CCc2cc(-c3csc(NC(=O)C4(c5ccc(Cl)cc5)CCC4)n3)ccc21 1238243 SCYKGRZYRYJGKS-UHFFFAOYSA-N 478.017 5.823 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2cccc(C)c2)c1 1328403 MFELWGUEVIBTGI-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1Cl)N(Cc1ccco1)C(=O)c1cccs1 1333504 OMNLZHLXDFGXLS-JOCHJYFZSA-N 456.995 5.827 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@H](C)CC5)cc1 1339603 JIXPWRUGRXMQIF-CYBMUJFWSA-N 491.642 5.275 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 1364927 GPDXZSCEMUVXHI-MHZLTWQESA-N 492.616 5.856 0 40 JKAB O=S(=O)(Nc1ccccc1Sc1ncc(C(F)(F)F)cc1Cl)c1ccc(F)cc1 1382012 BBYIDNLGNZXCMU-UHFFFAOYSA-N 462.877 5.845 0 40 JKAB O=C(CCCCCNC(=O)OCc1ccccc1)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 1787971 BGAHMNUKBIPZLQ-UHFFFAOYSA-N 463.530 5.064 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1 1839684 NCTNVJDENFGMMO-BQYQJAHWSA-N 467.352 7.079 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccccc1OCc1ccccc1)Nc1ccccc1-2 2085787 LQQYDDDWBZYWFQ-SANMLTNESA-N 484.625 6.903 0 40 JKAB COC(=O)c1c(NC(=O)c2sc3cccc(Cl)c3c2Cl)sc2c1CCCCCC2 2105855 XHRKAHCNKDUVCP-UHFFFAOYSA-N 468.427 6.968 0 40 JKAB CCc1cc(OC)c(OC)cc1[C@@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1 2127252 COSPBHUPGXZCHT-JOCHJYFZSA-N 468.391 5.743 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)c1ccccc1 2139132 MNZSDCRTAMLNQH-RUZDIDTESA-N 487.508 5.337 0 40 JKAB biogenic O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(I)cc1Cl 2144607 OVOOHHWSNIMCNX-UHFFFAOYSA-N 469.750 6.010 0 40 JKAB CC(=O)Oc1ccc2cc(-c3nc(-c4ccc5c(c4)Cc4ccccc4-5)cs3)c(=O)oc2c1 2323047 IAYXIFQWKQCTTA-UHFFFAOYSA-N 451.503 6.080 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)NCC(C)C)cc1 2329075 QSHXWNIGTHOERM-HMAPJEAMSA-N 486.490 5.517 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(C)cc1 2453675 PEAQVYFPTPKJII-UHFFFAOYSA-N 456.615 6.153 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc(Cl)c1OCc1cccc(Cl)c1 2745624 TULUPSFZBWGNTF-MTJSOVHGSA-N 486.326 6.455 0 40 JKAB C[C@H](c1ccccc1)n1c(-c2cccc(COc3cccc(Br)c3)c2)n[nH]c1=S 2792064 RBCUBFIBMQFBIJ-MRXNPFEDSA-N 466.404 6.558 0 40 JKAB CC(C)C[C@@H](C(=O)Nc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 3227823 DFCASPHECVECGZ-NSHDSACASA-N 474.171 5.950 0 40 JKAB CC(C)CN(CC(C)C)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3 3295190 BPJUORFDSQGWSG-UHFFFAOYSA-N 497.730 5.949 0 40 JKAB CCc1cc2c(=O)c(-c3c(F)cccc3Cl)c(C)oc2cc1OC(=O)c1ccc(C)cc1 3312611 MSAUHLNCDMGFQY-UHFFFAOYSA-N 450.893 6.651 0 40 JKAB COc1ccc(CNC(=O)c2c(C)nn(Cc3c(Cl)cccc3Cl)c2Cl)cc1OC 3353638 ZRFNMXKPJMMWKR-UHFFFAOYSA-N 468.768 5.147 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCC(=O)N4CCc5ccccc54)n(C4CCCC4)c(=O)c23)C1 3418553 NLJPMSCDFDDTRM-INIZCTEOSA-N 479.671 5.379 0 40 JKAB FC(F)(F)c1cc(-c2ccc3ccccc3c2)nn1-c1nc(-c2ccc(Cl)cc2)cs1 3766612 WCSRPQRRTZFKDE-UHFFFAOYSA-N 455.892 7.488 0 40 JKAB CC(=O)Nc1cc(NC(C)=O)c(/C=C/c2ccccc2)c(NC(C)=O)c1/C=C/c1ccccc1 3845328 MPSMWGYPTVGIQQ-YXLFCKQPSA-N 453.542 5.903 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 4178325 VOYNULGGQDAYBA-PVLHBDHTSA-N 498.619 7.011 0 40 JKAB Cc1cccc(C)c1NC(=O)C1=NC(=S)N[C@@H](c2ccccc2)[C@H]1c1nc2ccccc2s1 5811876 SPWXIQKUXMNZHY-IRLDBZIGSA-N 470.623 5.706 0 40 JKAB Cc1ccccc1NC(=O)c1sc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c2c1N 6444165 ZFLWTIQRDWTSRJ-UHFFFAOYSA-N 469.997 7.427 0 40 JKAB CCc1ccc(Cc2cnc(NC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)s2)cc1 8612628 QXPRDEPWIXTUJE-VWLOTQADSA-N 468.578 6.003 0 40 JKAB aggregator COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3ccccc3F)C2)nc2ccccc21 8758335 OBMHPJRPNMUXLX-IBGZPJMESA-N 459.521 5.174 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1c1nccs1 8827459 IYVUIVGLWROXNQ-INIZCTEOSA-N 463.729 5.960 0 40 JKAB CCCCC(=O)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1 8831840 GNVZWLQMBZILPK-UHFFFAOYSA-N 468.214 6.617 0 40 JKAB Cc1cccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccccc2)c1 8837284 CSPIFEOLDRBRRC-JLHYYAGUSA-N 464.306 5.469 0 40 JKAB COc1ccc(Sc2cc(CSCc3ccc(Cl)cc3)nc(-c3ccccc3)n2)cc1 8888068 PMVKDDIXIMMNEI-UHFFFAOYSA-N 465.043 7.390 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccccc5Cl)o4)ccc3o2)cc1OC 8903919 JTROMEYRXYZEDR-UHFFFAOYSA-N 474.900 6.678 0 40 JKAB COc1ccc(Cl)c(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)c1 8915836 GOHONTMLSSKHJI-IBGZPJMESA-N 475.976 5.688 0 40 JKAB CCOc1cc(C=O)cc(I)c1OCc1ccc(Cl)cc1Cl 9295661 MXPSGLMEVFFXAR-UHFFFAOYSA-N 451.087 5.388 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3ccc(Cl)cc3s2)cc1 9354769 UQJJQQZAROGRLZ-UHFFFAOYSA-N 457.964 5.311 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n2)c1 9367447 HXRRBNJFZGWBKS-QZTJIDSGSA-N 483.659 5.346 0 40 JKAB COc1ccc(CC(=O)Nc2c3c(nn2-c2ccc(Oc4ccccc4)cc2)CSC3)cc1OC 9391003 BCJJTAKBKXSRNG-UHFFFAOYSA-N 487.581 5.610 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2cccc(OCc3ccccc3)c2)N1Cc1ccco1 9409002 BIVHQYZSPDZETD-NDEPHWFRSA-N 477.520 5.700 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 9414750 ASQFBYQSDQHMOK-MRXNPFEDSA-N 471.026 6.090 0 40 JKAB COc1cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc(OC)c1OC 9426158 IDTXYGOGOCUURS-UHFFFAOYSA-N 454.935 5.895 0 40 JKAB Cc1cccc(-c2nc3c(c(SCC(=O)Nc4ccc(Cl)cc4)n2)COC(C)(C)C3)c1 9450819 GCEIVMKJVNGBPM-UHFFFAOYSA-N 453.995 5.688 0 40 JKAB Cc1cccc(-c2nc3c(c(SCC(=O)N(c4ccccc4)c4ccccc4)n2)COC(C)(C)C3)c1 9451586 GAKXKKBOZZAFAZ-UHFFFAOYSA-N 495.648 6.760 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)c1 9570923 JKMSRWSPOAVCJI-UHFFFAOYSA-N 463.006 5.859 0 40 JKAB O=C(NCC1(c2ccccc2)CCCC1)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1 9577159 FTKRCOWGXZQUBC-UHFFFAOYSA-N 482.624 5.615 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2Cl)N(c2ccc(Br)cc2)C3=O)cc1 9679037 QUMSICBTVUXGOS-HSZRJFAPSA-N 494.776 6.251 0 40 JKAB COc1cc2c(cc1NC(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)oc1ccccc12 9730443 BHKYXCMIBXQOSE-UHFFFAOYSA-N 486.549 5.672 0 40 JKAB CC(C)CCn1c(SCC(=O)NCc2ccccc2Cl)nc2c(oc3ccccc32)c1=O 9751491 QAHNPESAQXGUFH-UHFFFAOYSA-N 469.994 5.251 0 40 JKAB COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](C)CC(=O)NC1CCCCCCCCCCC1 9892525 MIYKZCIJVHWNDX-RDGATRHJSA-N 472.670 5.093 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2nc(-c3cccc(Br)c3)cc(C(F)(F)F)c12 9933404 PTXQCKWMVCHGTF-UHFFFAOYSA-N 466.688 6.831 0 40 JKAB COC(=O)c1ccc(-c2csc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)n2)cc1 11852810 WCLTZTXZURLHCX-UHFFFAOYSA-N 471.563 6.126 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1cc(-c2ccc(Cl)cc2)on1 11915947 IYCOGVXWMGKSMF-UHFFFAOYSA-N 492.000 6.118 0 40 JKAB Cc1cc(=O)c(C(=O)N(CCO)C(C)C)c2n1-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 12025857 RCASFHQVFZLHSE-JOCHJYFZSA-N 489.062 5.093 0 40 JKAB C[C@@H]1S[C@@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N(c2cccc(Cl)c2)C1=O 12416970 ZXZHUTGYFIKNEO-OWJWWREXSA-N 469.393 5.862 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccsc1 12482702 WXWMALBGGCNNAR-AREMUKBSSA-N 499.051 6.302 0 40 JKAB CCOc1ccc2c(c1)C(c1ccc(OC)cc1)=NNC(c1ccc(Br)cc1)=N2 12485244 LDXUPQMDKWDSCW-UHFFFAOYSA-N 450.336 5.290 0 40 JKAB O=S(=O)(Nc1cccc(Cl)c1)c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1 12546669 UJXPQGZWUGJUQS-UHFFFAOYSA-N 472.975 5.095 0 40 JKAB O=C(CN1CCN(c2ccccc2O)CC1)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 12546715 SPLKWUCTFQQGLI-GDLZYMKVSA-N 490.607 5.045 0 40 JKAB Cc1cc(C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c(C)n1C1CC1 12548037 FCXOCCOSMOVEKY-UHFFFAOYSA-N 450.007 6.466 0 40 JKAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 12564618 LRTRUSCNCRFZMN-HXUWFJFHSA-N 459.399 5.371 0 40 JKAB COc1cccc(N(C(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)c2nc3ccccc3s2)c1 12568594 YYHBJZLJWNPFMD-INIZCTEOSA-N 477.973 5.676 0 40 JKAB O=C1CCCN1CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1 12590976 JDZDPWFJLWKJTC-UHFFFAOYSA-N 497.340 5.388 0 40 JKAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 12599869 VCTMWIXCIRRKJJ-UHFFFAOYSA-N 498.626 5.019 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)c3cccc(C)c3)cc2c1 12645186 CRQCNJPRZWVEEW-UHFFFAOYSA-N 460.961 5.731 0 40 JKAB Cc1nc(-c2ccc(Oc3nc(CN4CCOCC4)nc4scc(-c5cccs5)c34)cc2)no1 12764855 JKJORJMZXLXNCQ-UHFFFAOYSA-N 491.598 5.403 0 40 JKAB O=C(CSc1nnc(-c2cccs2)o1)N1c2ccccc2SC[C@@H]1c1ccccc1 12997873 HAVHVADIALZBMK-QGZVFWFLSA-N 451.598 5.770 0 40 JKAB Cc1occc1-c1nnc(SCc2nnc(-c3cc4c(s3)CC[C@H](C(C)(C)C)C4)o2)n1C 13028906 BVTUUILKDRXFAF-HNNXBMFYSA-N 469.636 5.938 0 40 JKAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)Cc1cc(=O)oc2cc3c(cc12)CCC3 13038088 WJEZJQBHXKGZGZ-UHFFFAOYSA-N 459.373 5.439 0 40 JKAB CC(C)c1ccc(-c2nc(CSc3nn(-c4ccc(F)cc4)c(=S)s3)cs2)cc1 13075790 UOEOVNKQPZXIAY-UHFFFAOYSA-N 459.662 7.342 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1Cl 13497751 AXLZCOLOPVLKOU-RUZDIDTESA-N 483.033 5.786 0 40 JKAB COc1cc(C(=O)N(Cc2cc3ccccc3[nH]c2=O)c2cc(C)ccc2C)cc(OC)c1OC 13617860 LDHNETHAGSHNJT-UHFFFAOYSA-N 472.541 5.018 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)c2cc(Cl)cc(Cl)c2)cc1 13668652 VQOCXWVLFVYMQA-UHFFFAOYSA-N 463.386 5.160 0 40 JKAB c1cncc(C2=NN3[C@H](C2)c2ccccc2OC32CCN([C@H]3CCCc4ccccc43)CC2)c1 13810818 FMOLZDMHNHMWGD-RRPNLBNLSA-N 450.586 5.495 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 13811467 DLMAWDOBBYYXGS-VJBWXMMDSA-N 482.458 5.155 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cc(Cl)ccc1OC 14084706 UDKSCZAYFRGONJ-UHFFFAOYSA-N 471.797 5.665 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)cc3O)oc2c1 14270138 DMTLOYYTVXLOPM-UHFFFAOYSA-N 472.353 5.942 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1F)c1ccc(-c2cc(Cl)ccc2Cl)o1 14275930 HUKHQXJLICGSPE-UHFFFAOYSA-N 488.165 6.282 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 14277741 SFKVEXISQBHUGT-UHFFFAOYSA-N 475.759 7.251 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccc(C(C)C)cc2)cc1 14411532 VOHCWNFMACXAEV-UHFFFAOYSA-N 491.440 6.259 0 40 JKAB O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)Nc1ccnc2ccccc12 14945381 RRQMYZSQJXJFBV-UHFFFAOYSA-N 495.652 6.014 0 40 JKAB Cc1ccc(C)c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 15015569 WGODXDKUWCXAGJ-UHFFFAOYSA-N 492.623 5.079 0 40 JKAB C[C@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CC(=O)N(C2CCCCC2)C2CCCCC2)C1=O 15329829 HFUOCLYAIHPBML-XMMPIXPASA-N 480.436 5.254 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15655140 LYTDGYWPSDFNOM-UHFFFAOYSA-N 469.006 5.034 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)NC1CCCCCCC1 15978555 VBDCKQDUQFNFLV-UHFFFAOYSA-N 476.662 5.898 0 40 JKAB C[C@@H](NC(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)C12CC3CC(CC(C3)C1)C2 15980220 WRNNLMWPLYDHPZ-ZHHULCEESA-N 480.124 6.130 0 40 JKAB O=C1/C(=C\c2ccc(Cl)cc2)N=C(SCc2ccc(Cl)cc2)N1c1ccccc1Cl 16091169 VBJHTKQDMCACRN-DEDYPNTBSA-N 473.812 7.324 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)NC[C@H]1CCC[C@@H](CNC(=O)Nc2ccc(Cl)cc2C)C1 16282567 WZPZSTGUSOJIMA-HDICACEKSA-N 477.436 6.360 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(O[C@H](C)CC)c4)ccc3o2)cc1 16610459 RRYVRSFNHFEUKC-QGZVFWFLSA-N 489.597 6.198 0 40 JKAB COC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)nc1C 16752966 MBNZWFHZRYXYFU-HXUWFJFHSA-N 492.528 5.357 0 40 JKAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(OCc2ccccc2)cc1 19869033 RCLRDRPHCDXJGV-UHFFFAOYSA-N 488.540 5.219 0 40 JKAB CCc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3N2)cc1 19894439 JCKDKTYLRSZZBV-ZEQRLZLVSA-N 497.565 5.064 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 20046965 HBONLEHZPTWLGM-AREMUKBSSA-N 474.582 5.745 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)N(C)Cc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1C 20106174 KSJQNOYVIACJQS-UHFFFAOYSA-N 471.022 5.195 0 40 JKAB O=C(Nc1ccccc1Cl)N1CCC2(CC1)N=C(SCc1ccccc1)C(c1ccccc1)=N2 20132462 GHWSPVFVWMDRBL-UHFFFAOYSA-N 489.044 6.499 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(Br)c2)n2c(nc3ccccc32)N1 20797288 CJIAOBYMCLBOSF-JOCHJYFZSA-N 459.347 5.726 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](CC(C)C)C(=O)N12)C(=O)Nc1ccc(C)c(Cl)c1 21936705 YHMGIONWUFQXNA-RTWAWAEBSA-N 483.037 5.804 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)ccc1OCc1ccc(Cl)c(Cl)c1 22110316 PRQXIQFTCHRVEG-UHFFFAOYSA-N 487.412 6.246 0 40 JKAB Cc1noc(C)c1CC(=O)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 23245236 CKFASTKTALXPMZ-OAHLLOKOSA-N 466.390 5.476 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 27570296 PJACSAYKRMJJCH-HHHXNRCGSA-N 476.667 5.432 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)no2)cc1C 27582578 GRLGHJFIFVPRDX-SFHVURJKSA-N 479.602 5.060 0 40 JKAB CCOc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCCCC2)cc1 28296070 WEGJRDMRYLTXBF-HSZRJFAPSA-N 498.421 5.460 0 40 JKAB Cc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3cc(Cl)ccc32)c(Br)c1 32950791 WBOYUBIGDAJEOH-UHFFFAOYSA-N 482.765 5.427 0 40 JKAB CCOc1ccccc1NC(=O)COc1ccc(-c2noc(-c3ccc(C)cc3)n2)cc1OC 33013180 AYCDRYYUXCJYLI-UHFFFAOYSA-N 459.502 5.137 0 40 JKAB Cc1ccccc1NC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3Cl)sc2c1 33019019 AHZHCGHPDQOCEZ-UHFFFAOYSA-N 483.018 6.633 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cccc(-c4nc5cc(C)c(C)cc5o4)c3C)o2)cc1C 34888015 ZEWZNABAIRMWQL-UHFFFAOYSA-N 450.538 7.549 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1 35400302 RMIAGSNHCACYJE-UHFFFAOYSA-N 452.535 7.017 0 40 JKAB Cc1sc(NC(=O)CN2CCN(c3ccccc3F)CC2)c(C(=O)c2ccccc2Cl)c1C 36350496 JXLLFALUMOJPET-UHFFFAOYSA-N 486.012 5.149 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4cnn(Cc5cccc(Cl)c5)c4)c23)cc1 36619407 QTSQEKVJLPYNBK-UHFFFAOYSA-N 499.958 5.926 0 40 JKAB CC(C)c1ccc(-c2nc(CC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)cs2)cc1 39964461 OXNINYMIOGFORR-UHFFFAOYSA-N 475.595 5.442 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC[C@@H](c2cc3ccccc3[nH]2)C1 40135656 JLBONODTEFOJTR-XMSQKQJNSA-N 470.038 5.079 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Br)cc2)cc1C 45912802 IDFQNUYVLHPEQW-UHFFFAOYSA-N 499.478 5.061 0 40 JKAB COc1cc(C)c(S(=O)(=O)Nc2ccc(N(C)C(=O)c3ccc(Cl)cc3)cc2)cc1C 48303523 SQJZMTBHDBAQLR-UHFFFAOYSA-N 458.967 5.043 0 40 JKAB CSc1ccccc1CN1CCC(CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 49523442 QJHCIDCFZABKIF-UHFFFAOYSA-N 470.038 5.667 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc(C)c1Cl 57254341 VTGYRZKIKXQEOG-UHFFFAOYSA-N 464.009 5.297 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)c1cccc(C)c1 57487753 BARAJXKIUBVYKE-UHFFFAOYSA-N 470.019 5.554 0 40 JKAB CCOc1cc(/C=C/C(=O)NCCCC(=O)O)cc(Br)c1OCc1ccccc1Cl 62715605 XQSDIUMMBXVLAD-MDZDMXLPSA-N 496.785 5.074 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc3n(Cc4cccs4)c(=O)c4sccc4n23)cc1 64590585 AZKRWDYLQMLVJO-UHFFFAOYSA-N 495.655 5.070 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)c1 67217652 GNUDQFUECOIPJK-UHFFFAOYSA-N 475.567 5.178 0 40 JKAB O=C(Sc1n[nH]c(SCc2cccc3ccccc23)n1)c1ccc(Br)cc1 70503677 XKEPUYNBDQENMA-UHFFFAOYSA-N 456.390 5.945 0 40 JKAB CCCCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCCN2C(=O)OCc2ccccc2)cn1 72215009 QSKYXWICXIPMOB-HSZRJFAPSA-N 467.610 6.487 0 40 JKAB COc1ccc(-c2cc(-c3cc(Br)ccc3O)n([C@H]3C(=O)Nc4ccccc43)n2)cc1 72332572 MOFYLRSMPBMVEZ-HSZRJFAPSA-N 476.330 5.235 0 40 JKAB COc1cccc(C(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2OC)c1 89467215 YZLJMKMGDLMZLM-QFIPXVFZSA-N 465.347 5.458 0 40 JKAB O=C(OCc1nnnn1-c1ccccc1)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2 97997550 HBJQLTQMRRDOCZ-JZJYNLBNSA-N 459.509 5.054 0 40 JKAB CN1C(=O)[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2c3ccccc3O[C@]13CCCC[C@H]23 100871918 ZCDLMRWPLDMLNU-BJJDYEEQSA-N 480.608 5.366 0 40 JKAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 101096630 PXSBOFFPANTTHJ-VABKMULXSA-N 467.352 5.607 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)c1 103496380 PXTHNYSTAZNJGQ-RHGZZMJMSA-N 464.565 5.485 0 40 JKAB COc1c(Br)cc(C(=O)Nc2cccc(Cl)c2Cl)cc1OCc1ccccc1 107619471 UYFDCSJGOZMSDU-UHFFFAOYSA-N 481.173 6.596 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3o2)cc1Cl 107728633 XGSYVKHDFNEXIQ-UHFFFAOYSA-N 473.872 6.877 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 214810068 HZSIKEYORKVKHO-DJKKODMXSA-N 499.202 7.797 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222574135 HKPFFYLJOVVUHU-GDLZYMKVSA-N 470.657 5.567 0 40 JKAB C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3F)o2)S1 222632532 DDNVWZYSPIGJKI-BYYRLHKVSA-N 458.356 5.833 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c(OC(C)C)cc3Br)N21 222659268 YKKOJXROKUVMHP-LVXYXVKQSA-N 476.440 5.619 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222838697 NXBIOVPPPBWHID-SFHVURJKSA-N 455.385 5.270 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc2Cl)c(C)c1 222934663 OAGHNQJBOAUGNZ-IBGZPJMESA-N 497.060 6.127 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)cc1Cl 223118779 ZJEOYQJEYKRZGK-BJKOFHAPSA-N 452.023 6.609 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 223263461 ZKFKEPUQTUHCRT-CUBQBAPOSA-N 488.697 6.032 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223347504 JYAJLEOUNNXBNY-SANMLTNESA-N 479.020 5.112 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 223651831 HYFKHEAGHWAXFQ-LXFBAYGMSA-N 491.075 6.054 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223739097 SFFPSMFGTDEOAS-FQRUVTKNSA-N 481.011 5.576 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223976324 KWYSJNKRTKCUDP-CQSZACIVSA-N 486.237 5.242 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)cc1 224215702 AHAGPOQQESCJLV-FTJBHMTQSA-N 455.583 6.226 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 224355212 FWPOQFQMICDNTD-VWLOTQADSA-N 481.011 5.576 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 224419903 KHWYNBIXILTLKU-MRXNPFEDSA-N 485.452 5.555 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(Cl)c1 224479308 QXZFYIBDQMQYMW-FQEVSTJZSA-N 487.880 5.824 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224480731 SZWFMWYGKNBIEC-KRWDZBQOSA-N 497.488 5.425 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NC2CCCC2)cc1 224484059 UTVRTGSCPUOLFC-RUZDIDTESA-N 489.487 6.355 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Cl)cc1 224707927 WMQHTKMCJJQQBS-INIZCTEOSA-N 497.886 5.278 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224774065 PKDWDOQNRIPVLB-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224821897 PGRVXOZLFMSQEE-HHHXNRCGSA-N 474.670 5.393 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224870527 HOTSIWLQCQEVQW-QGZVFWFLSA-N 477.432 5.411 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 224978803 TWSDGUAPOMEWGJ-LJAQVGFWSA-N 488.647 6.046 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br 224998629 IXOOYGDAODGDIM-RTBURBONSA-N 489.454 5.283 0 40 JKAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225069138 KIRBMQPPUWDHOY-KRWDZBQOSA-N 467.462 5.213 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1Cl 225098230 BLXOKLXUFGHJIO-XMMPIXPASA-N 475.460 6.101 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225333352 GCEUFGKUJAPOMR-FQEVSTJZSA-N 490.258 6.176 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 225378803 JZHQWLGNHXXNGP-XMMPIXPASA-N 459.005 5.320 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc2O1 225524786 IOKKWQUIWVDUPZ-YLJYHZDGSA-N 479.042 5.002 0 40 JKAB C[C@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1 225577255 CKBKXNJPDKLADD-FQEVSTJZSA-N 457.014 5.280 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 225617279 GHHTVJIRKXBFFU-OPAMFIHVSA-N 499.479 6.088 0 40 JKAB O=C(NCCSCc1ccccc1Cl)/C(=C/c1cccs1)NC(=O)c1ccccc1 225772534 MDCKTALKMKLSRX-QNGOZBTKSA-N 457.020 5.222 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NC2(CCc3ccccc3Cl)CCCC2)cc1Cl 225866948 GXAFORKPUDYVMG-UHFFFAOYSA-N 465.446 6.402 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(N2CCCCC2)cc(N2CCCC2)n1 225979503 FDSQZRSSCLXKHF-UHFFFAOYSA-N 499.128 5.519 0 40 JKAB COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 408558340 TUNCFHLHFVFNSY-QHCPKHFHSA-N 494.827 7.013 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)n2C)c1 408595715 MOXZIYXMKWQWFU-UHFFFAOYSA-N 489.439 5.121 0 40 JKAB CSc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408600656 BTUHRLYWCSFOHP-IBGZPJMESA-N 495.453 5.244 0 40 JKAB CCn1c(S/C(=C\c2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)O)nnc1-c1ccc(Cl)cc1 408634866 XJTYYBHQQSQGJM-HMAPJEAMSA-N 493.972 6.299 0 40 JKAB CCn1c(S/C(=C\c2ccc(Cl)cc2Cl)C(=O)O)nnc1-c1ccc(Cl)cc1 408635123 ZAXPITNKFJKWDP-SXGWCWSVSA-N 454.766 6.143 0 40 JKAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)cc1C 408688105 WDYRXLPEPPPXLJ-RAWLKHAVSA-N 498.582 5.952 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2cccc(C)c2C)c1 408696849 FHINIZSCDHKNII-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(F)cc2)c1 408696877 FOXIROHRMSPTQX-UHFFFAOYSA-N 479.353 6.013 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1 408698960 QJLKQDDKKQNGSI-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1 408699977 XZHOLBYELQKMAA-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCC(C)CC1 408705879 PISPNINNBQRFSV-UHFFFAOYSA-N 490.931 5.040 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)cc1 408779848 MCDVMNFSSJCEGS-IDGGIGOKSA-N 484.213 5.079 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)s1)c1ccc(-c2ccccc2)cc1 408822314 LOHIKKQXNIYZSF-UHFFFAOYSA-N 466.993 8.050 0 40 JKAB O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)Nc1ccc(Cl)cc1 409010205 BFRGRSKTDAFMNC-UHFFFAOYSA-N 472.781 5.772 0 40 JKAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1 409055984 BVVQGVAPEACUGG-UNOMPAQXSA-N 487.364 5.401 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O 409061549 FHZUQEGVPCDBDP-UYRXBGFRSA-N 476.392 5.873 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 409167484 MOKALWLFYHQKPM-HNNXBMFYSA-N 495.453 6.222 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)c(Br)cc1OCc1cccc2ccccc12 409188894 BSZDNIIXZRDQFN-RGVLZGJSSA-N 481.346 5.103 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)c1 409248639 FCUWLGNCRZSIBM-ZAUZBPKXSA-N 486.999 6.675 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409254022 HJJMANRZUWEYFH-UHFFFAOYSA-N 489.399 6.339 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1OC 409344140 JKWQBOCDDKUNQE-VYZAVGSRSA-N 468.575 5.164 0 40 JKAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)cc1 409347504 QATDMWULAOWQOU-PCLIKHOPSA-N 486.593 6.064 0 40 JKAB CCCOc1c(Br)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409354079 XSTQEGVZMCMXKW-WOJGMQOQSA-N 496.810 6.531 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2C)c1 409383714 CANKVIUZNSJBGO-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB CC(C)[C@@H](NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C)c1nc2ccccc2[nH]1 575443307 ROUQGMLRSSYXJC-ISKFKSNPSA-N 489.620 5.004 0 40 JKAB C[C@H]1Oc2ccccc2CCCCC2(CCN(C3CCN(Cc4ccccc4)CC3)CC2)CNC1=O 643563561 CGAPLSZKCIULEM-RUZDIDTESA-N 489.704 5.043 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCc3ccc(C)cc3)ccc21 643572834 JNGTUGCOBVGGSW-UHFFFAOYSA-N 463.666 5.700 0 40 JKAB O=C1C[C@@H]2CCN(Cc3cc(-c4ccccc4)no3)C[C@@H]2CCOc2ccc(-c3ccccc3)cc2N1 1534646416 KNSAQZYRAXDQFO-UIOOFZCWSA-N 493.607 6.258 0 40 JKAB COc1ccc(C(=C(c2ccccc2)c2ccc(C(=O)c3ccccc3)cc2)c2ccc(OC)cc2)cc1 2362804679 HYRGSQUZLPIMEX-UHFFFAOYSA-N 496.606 7.942 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(Cl)cc2)n2nc(-c3ccccc3Cl)nc2N1 645588 GFJHFWVESGSHPM-OAQYLSRUSA-N 477.355 5.575 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(Cc2ccccc2)n1CCc1ccccc1 904481 MGNTVEABSUKMGM-NRFANRHFSA-N 468.626 5.182 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccccc2O)cc1 904563 LRMRVEPTDZOSLR-UHFFFAOYSA-N 480.977 5.423 0 40 JKAB COc1ccc(-c2csc(N(C[C@H]3CCCO3)C(=O)COc3cccc4ccccc34)n2)cc1 929133 UBNONFRKVJLACU-JOCHJYFZSA-N 474.582 5.563 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1ccco1)c1ccc2c(c1)OCO2 1341729 GJEWMHDSJOEYDU-XMMPIXPASA-N 480.948 5.499 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 1516564 QQSBLWSFLLIYJI-UHFFFAOYSA-N 465.600 5.246 0 40 JKAB Cc1ccccc1C(=O)N1c2ccc(Br)cc2-c2c(ssc2=S)C1(C)C 1836389 POVBXOHSQIJKMM-UHFFFAOYSA-N 462.459 7.173 0 40 JKAB O=C1C2=C(N[C@H](SCc3ccccc3)N1Cc1ccco1)c1ccccc1CC21CCCCC1 1867808 UCMSITZREYAFFZ-NDEPHWFRSA-N 470.638 6.346 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(c2ccc(C(F)(F)F)cc2)CO4)cc1 2120309 DJBSTEIFHSVLTJ-UHFFFAOYSA-N 467.443 6.152 0 40 JKAB biogenic CCOc1ccccc1[C@H]1N(c2ccc(Cl)cc2)N=C(C(C)=O)N1c1cccc(C(F)(F)F)c1 2144818 CVKHXSLZOXOVKO-XMMPIXPASA-N 487.909 6.685 0 40 JKAB Cn1c(SCc2ccccc2)nnc1-c1cccc(NC(=O)c2cccc3ccccc23)c1 2189478 DGABIKAAELZRPA-UHFFFAOYSA-N 450.567 6.180 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nc2nc3c(cc2c1=O)COC(C)(C)C3 2397630 FSALHQLGEJEDSS-UHFFFAOYSA-N 450.391 5.262 0 40 JKAB COc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1Cl 2406604 JNSIQQISOXKGIY-UHFFFAOYSA-N 492.988 5.268 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccccc2F)N1Cc1ccco1 2407519 YAYUUIADNDXIEV-LJQANCHMSA-N 454.251 5.033 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)cc2)n1-c1ccc(Cl)cc1 2447160 MYPDXSKXSPCZAX-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)c4ccccc4)c3)cc2s1 2628724 MATTULYPHMHDCH-UHFFFAOYSA-N 471.991 5.336 0 40 JKAB CCC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cccnc3Cl)c2C1 2633749 WXAOIQUBXPKJLD-MRXNPFEDSA-N 465.981 5.620 0 40 JKAB Cc1cc(C(=O)CSc2nnc(NCc3ccccc3)s2)c(C)n1Cc1ccc2c(c1)OCO2 2639252 YOEZLSRTXWUYNQ-UHFFFAOYSA-N 492.626 5.321 0 40 JKAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(Br)cc1F 2647418 ZMVYANVEBAIDJU-INIZCTEOSA-N 467.688 6.336 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)cc1 2656451 DFJUMUVWRIUTDB-UHFFFAOYSA-N 496.519 5.535 0 40 JKAB c1ccc(-c2ccc(OCn3ccc(-c4nc5c6cnn(-c7ccccc7)c6ncn5n4)n3)cc2)cc1 2730971 SJLCJVAEUDYAHJ-UHFFFAOYSA-N 484.523 5.030 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)sc2c1CCC2 2739720 WZSLRYGCMKLVQW-UHFFFAOYSA-N 462.958 6.144 0 40 JKAB CCOC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 2766896 QCLXOTFTXRWJIK-NHCUHLMSSA-N 481.614 6.245 0 40 JKAB FC(F)(F)COc1cc(NC(=S)NCCc2ccccc2)cc(OCC(F)(F)F)c1 2809113 SIORZGOOVLYHGV-UHFFFAOYSA-N 452.420 5.098 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4)cc3N2)cc1 3010939 AYJUKOLVNGUETQ-AEFFLSMTSA-N 450.848 5.458 0 40 JKAB CCn1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)Nc3ccc(C)c(C)c3)nc21 3034459 VGQJXEVSSXFNJD-UHFFFAOYSA-N 482.656 5.346 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc12 3256366 QPYUKJLPRHUCDV-UHFFFAOYSA-N 453.848 6.459 0 40 JKAB C[C@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)Nc1ccc(Oc2ccccc2)cc1 3363786 XOZDZTCTCKEFKX-LWJGVMBGSA-N 475.591 6.713 0 40 JKAB CN(C(=O)c1oc2ccccc2c1CSC1CCCCC1)C(c1ccccc1)c1ccccc1 3396296 JXINVMVGWWHSGA-UHFFFAOYSA-N 469.650 7.860 0 40 JKAB Cc1c(C(=O)OCC(=O)c2ccc(OC(F)F)cc2OC(F)F)oc2c1ccc1ccccc12 3438399 AEYJSXBTAXZADJ-UHFFFAOYSA-N 476.378 6.137 0 40 JKAB Cc1cc(C(=O)CSc2nnc(COc3ccccc3F)n2-c2ccccc2)c(C)n1C1CC1 3477895 WBTBSEZBHPLKPF-UHFFFAOYSA-N 476.577 5.714 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1 3551738 FRNNMPNHNOODMC-HNNXBMFYSA-N 459.015 5.437 0 40 JKAB COc1ccc(CCNC(=O)C[C@@H](c2ccccc2)c2cc(Br)ccc2O)cc1OC 3633574 ZICXPYRKXVVYRC-FQEVSTJZSA-N 484.390 5.053 0 40 JKAB biogenic Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)c1 4122977 ZXYNIHCDWMSRRU-UHFFFAOYSA-N 477.589 6.905 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@@H]4C)c(Cl)c3n2)cc1 4181755 IDWNTVMRUVVKBJ-KBPBESRZSA-N 450.892 5.780 0 40 JKAB CCCCCCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 4536262 KXWDMNPRHKRGKB-JKZRPSLESA-N 498.836 9.910 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 6135496 MSCLBAPEDLAMEQ-UHFFFAOYSA-N 473.617 6.246 0 40 JKAB Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2ccco2)cc1 6149355 GYWQBYZDVRGHHZ-SANMLTNESA-N 485.551 6.272 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1 7060416 XGNGXGJYLAMLJJ-UHFFFAOYSA-N 481.986 6.320 0 40 JKAB CCCC[C@@H](C(=O)Nc1ccc(OC)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8396797 NRTFZGUEWNFXED-SVDFFXBZSA-N 494.591 5.085 0 40 JKAB C[C@H](NC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)c1ccccc1 8444644 XEWLPHULGYTRGJ-MJXNMMHHSA-N 493.327 5.797 0 40 JKAB Cc1nc2ccc(NC(=O)CCCCCCCC(=O)Nc3ccc4nc(C)sc4c3)cc2s1 8717926 SFUFTWMZUWHQIK-UHFFFAOYSA-N 480.659 6.831 0 40 JKAB Cc1ccc(C)c(OCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 8755846 NUEWTLOOWWKQKC-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2Cl)CN1c1ccc(F)cc1 8756222 OBMSPXGXLBERGZ-SFHVURJKSA-N 463.940 5.818 0 40 JKAB Cc1ccc(C(=O)[C@H](Sc2nc3ccccc3c(=O)n2CCCO)c2ccc(C)cc2)cc1 8763023 YLPKZLYAZZABMH-RUZDIDTESA-N 458.583 5.112 0 40 JKAB FC(F)(F)c1cnc2c(-c3ccc(Cl)cc3Cl)nnc(-c3ccc(Cl)cc3Cl)c2c1 8781656 SWPOFDSBVLGECG-UHFFFAOYSA-N 489.111 7.991 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 8916188 QWHCTKJGSFEBNJ-WAWARTBOSA-N 493.559 5.136 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3ccccc3C)c(C(=O)Nc3ccc(Cl)cc3C)sc2n1 8997711 UYWKUWFHQKLLSM-UHFFFAOYSA-N 495.004 5.483 0 40 JKAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nnc(SCCCc2ccccc2)s1 9095511 QXHLOXSAXVHEEX-UHFFFAOYSA-N 477.011 5.136 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccco3)=NN2C(=O)CCCC(=O)O)cc1 9129695 PBYBKILGUBKWGJ-XMMPIXPASA-N 482.540 5.373 0 40 JKAB COc1ccc([C@]2(C(=O)Nc3ccccc3C)CC(=O)N2c2ccc(Br)cc2)cc1 9129811 LVVSVPWWAXSMHW-DEOSSOPVSA-N 465.347 5.037 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccn2)[C@H]3c2ccc(OC)cc2)cc1 9137268 ZPWNBRFRSCYRDY-UJDXBGKXSA-N 453.542 5.536 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(Cl)cc1 9139534 JZFQWWKNFFJCLM-UHFFFAOYSA-N 483.794 5.641 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2NC12CCCCC2 9189606 DTUWIKHENFOCNN-IBGZPJMESA-N 453.999 5.266 0 40 JKAB biogenic CCOc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 9345193 BWJHHRWTRQKPFT-SXOMAYOGSA-N 496.636 6.575 0 40 JKAB COc1ccc(-n2ccnc2SCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1 9378432 FDRQATZMVAIMKP-UHFFFAOYSA-N 450.589 5.119 0 40 JKAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccccc1F 9382862 JBVCKQKKKGEORF-UHFFFAOYSA-N 462.575 5.432 0 40 JKAB C[C@H](CNC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1)c1nc2ccccc2n1C(F)F 9467234 NKCQFBWBZKWHRK-LJQANCHMSA-N 485.538 5.877 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4ccncc4)nc13)O2 9510613 BGHSMIVPGKBHHO-OAQYLSRUSA-N 492.930 5.015 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1nn(-c2ccccc2)c(=O)c2ccccc12 9540543 YTHVWKTXKFEWTM-UHFFFAOYSA-N 484.515 5.960 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1 9597854 NTAPDEOOEPSPJB-UHFFFAOYSA-N 478.526 5.516 0 40 JKAB O=C(CSC1=NC2(CCCC2)N=C1c1ccccc1)Nc1ccc(Br)cc1F 9599225 LGGIFWVFBPWNSV-UHFFFAOYSA-N 460.372 5.432 0 40 JKAB CCOc1ccc(-c2cc(=O)c3cc(NC(=O)c4ccccc4Br)ccc3o2)cc1 9660267 JWKGQNWGULYSRY-UHFFFAOYSA-N 464.315 5.874 0 40 JKAB biogenic CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(C(=O)OC)cc2)cc1 9679281 OYWMOGYSSRXXFT-SANMLTNESA-N 495.535 5.098 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)NCCc1ccccc1 9790982 GNDIAUKJACUSII-UHFFFAOYSA-N 468.553 5.147 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)cs1 9817627 JWRIWAUOOBBUKQ-JXVRESAISA-N 488.638 6.204 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c(oc4ccccc43)c2=O)cc1 9834347 HVGVMYUMUKGPAY-UHFFFAOYSA-N 471.538 5.180 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CSc2nc(-c3ccccc3F)n[nH]2)cs1 9836906 XPCUDGDQRMDHPQ-UHFFFAOYSA-N 455.540 5.053 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccccc1OC 10001171 GXACGDNFCYQKPW-XSFVSMFZSA-N 477.900 5.311 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2cc(Cl)cc(Cl)c2)cc1 10449744 UARBZUDIAHXRMU-KRWDZBQOSA-N 489.424 5.475 0 40 JKAB COCCCn1cnnc1SCC(=O)N(Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 10831072 KFTNOTWKNZPCFM-UHFFFAOYSA-N 489.085 5.058 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc4ccccc34)cc2)c1 12040197 QQAZEHWGIJJZMR-UHFFFAOYSA-N 460.555 5.275 0 40 JKAB COc1ccc([C@@H](NC(=O)c2ccc(C)cc2)c2nccc3cc(OC)c(OC)cc23)cc1OC 12447619 BZDULKGWCHBIAF-AREMUKBSSA-N 472.541 5.097 0 40 JKAB C[C@@H](Sc1nnc(CNc2cccc(Cl)c2)o1)C(=O)N(c1ccccc1)c1ccccc1 12488364 HQXZCRAAIRUHEG-QGZVFWFLSA-N 464.978 6.181 0 40 JKAB Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccccc1 12602718 PTYPVOVZWHBBDI-DFCKQENNSA-N 465.601 5.240 0 40 JKAB biogenic,in-vitro CCN(CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 12705957 ZPAMSFOOOBZGIU-UHFFFAOYSA-N 455.002 5.174 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 12781252 CIDHXLPVBWIMRN-OAHLLOKOSA-N 486.018 5.584 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)NC[C@H](C)c2ccccc2)n1Cc1ccccc1 12788192 VREHGLDTHVXDCB-ICSRJNTNSA-N 460.603 5.295 0 40 JKAB CC1(C)Oc2ccc(C(=O)Nc3ccc(C4CCCCC4)cc3)cc2N(Cc2ccc(F)cc2)C1=O 12875569 OCPYQOVHVVGVKU-UHFFFAOYSA-N 486.587 6.830 0 40 JKAB CN(C(=O)CSc1ccccc1C(=O)Nc1nc(-c2ccccc2)cs1)C1CCCCC1 12953668 HOTFOPYLQUANQU-UHFFFAOYSA-N 465.644 5.946 0 40 JKAB O=c1c2cc(Cl)c(Cl)cc2c(-c2ccc(Cl)cc2)nn1-c1ccc(C(F)(F)F)cc1 12958294 PKMQFBVBRFHDDH-UHFFFAOYSA-N 469.677 7.032 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 12993414 QVLUMIIZIWXJBP-INIZCTEOSA-N 461.889 5.046 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccccc1-c1nc2ccccc2s1 13018672 ODMMPCAVNWTDNG-UHFFFAOYSA-N 470.381 5.981 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(C)n1CCc1ccc(F)cc1 13115315 KZSBLFWACRKUMA-UHFFFAOYSA-N 475.593 5.450 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494832 SJWIRRSGSRMPJK-SANMLTNESA-N 496.615 5.235 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1Cl)N(C(=O)Cc1cccs1)c1ccccc1F 13497739 WXZMAFNCVVPPAR-XMMPIXPASA-N 470.997 5.916 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13498361 MRFPQCRQOKVHGQ-AREMUKBSSA-N 460.599 5.327 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1OC)Cc1cc2cccc(C)c2[nH]c1=O 13500723 WJHCMIFNKYDMDH-QHCPKHFHSA-N 488.636 5.130 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13501069 ZZXDKJQYSOWEGW-DEOSSOPVSA-N 462.642 5.533 0 40 JKAB CCOc1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 13502074 JYVKVAGHJPQFGE-DEOSSOPVSA-N 463.603 5.379 0 40 JKAB Cc1c(Cl)cnc(NC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)c1Cl 13522757 SLSNTIMPLKHFDP-PHBHNISSSA-N 473.400 5.717 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3nc2Cl)C(=O)c2ccccc2C)cc1OC 13561986 BCFPRNCQUMFXFT-UHFFFAOYSA-N 489.015 6.673 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)cc1Cl 13583749 XMZIPYZNQQUUAA-UHFFFAOYSA-N 470.978 5.051 0 40 JKAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1NS(=O)(=O)c1ccccc1 13669588 NSSIXSRAGFRWLV-IBGZPJMESA-N 450.604 5.584 0 40 JKAB O=C(Nc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13678473 WDTMQRLPBVAIJC-QGZVFWFLSA-N 477.413 5.327 0 40 JKAB COc1ccc(/N=c2\ssc3c2-c2cc(C)ccc2N(Cc2ccccc2)C3(C)C)c(OC)c1 13774692 LKRWBGWLHWUDKA-OHYPFYFLSA-N 488.678 7.290 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)ccc3O)nc2c1 14270287 CEYWVPDXZVTTJV-UHFFFAOYSA-N 459.571 6.067 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(C(F)(F)F)cc3Cl)o2)cc1Cl 14271137 DWBFHDQJQXMFAE-UHFFFAOYSA-N 473.303 6.707 0 40 JKAB CCc1ccc(OCC(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)cc1 14272821 LJEFIDOKRQYLKS-UHFFFAOYSA-N 471.605 5.463 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Br)cc3O)nc2c1 14275068 FGXFCOCNAGAESG-UHFFFAOYSA-N 496.386 5.652 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(-c2nc3ccccc3s2)cc1 14277631 FGGFLDQSMCHPLQ-ZRDIBKRKSA-N 491.399 8.182 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2Cl)CC1 14279299 FMCMEVVQHRPXHW-UHFFFAOYSA-N 478.420 5.238 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc(C)c1Cl 14396631 OXTKQGHGLUUSMY-MOPGFXCFSA-N 450.966 5.854 0 40 JKAB COc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)Nc2cccc(Cl)c2)cc1OC 14608046 YGGCOECEVOYRFR-HSZRJFAPSA-N 462.937 6.099 0 40 JKAB CCOc1cc(C(=O)N2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccccc2OC)cc(OCC)c1OCC 16031685 UPMJQMWLDRYCIQ-ALYLKEMTSA-N 497.632 5.400 0 40 JKAB biogenic O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1c(F)c(F)c(F)c(F)c1F 16386267 QYMNDOPWRYVBSJ-UHFFFAOYSA-N 483.190 6.205 0 40 JKAB CCOc1cc(CNCCCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1 16688432 NKCAZVQMTRDPQO-UHFFFAOYSA-N 455.824 5.122 0 40 JKAB COc1ccccc1CN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1nnc2n1CCCCC2 16769795 UATXUQVZBWSHSA-UHFFFAOYSA-N 460.365 5.559 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)c(C)c1 16837392 QTQRXFIOKBDXPN-UHFFFAOYSA-N 478.618 6.371 0 40 JKAB COc1cc(NC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)cc(OC)c1 16840661 AZUGWCJEFSXKQN-UHFFFAOYSA-N 470.554 5.298 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3cc(C)ccc3C)CC2=O)cc1 16902816 XHNGNEGHKWHHHW-NOZRDPDXSA-N 483.612 5.176 0 40 JKAB O[C@@]1(C(F)(F)F)[C@H]2CCCCCC2=NN1c1nc(-c2ccc(Br)cc2)cs1 16957671 JUNXAMYJJQYKDH-SUMWQHHRSA-N 460.319 5.580 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn3nc(-c4ccccc4)cc23)c(Br)c1 17025745 KQBIMVACKDHTRS-UHFFFAOYSA-N 453.365 5.198 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2ccc(Br)c(C)c2)o1 19929143 MRUSJFMFHBNXGM-UHFFFAOYSA-N 468.760 5.200 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccccc1 19934033 OKHGZVPNONHIGJ-SANMLTNESA-N 491.012 5.969 0 40 JKAB CCN(c1ccc(OCC(=O)N[C@H](C)c2ccc(SC)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 19938074 NYDOHQROMCEWMB-HXUWFJFHSA-N 498.670 5.188 0 40 JKAB CCOC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc(C)c1-c1ccc(OC)cc1 20168005 IJRVMQNEOKYMFJ-UHFFFAOYSA-N 467.631 6.454 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 20234455 OCYFTPDPQYUTPZ-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1CC(C)=C(C)C[C@H]1C(=O)O 20569167 AZALBOXABMGNRY-VQTJNVASSA-N 463.555 5.741 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccc3ccccc23)n2c1nc1ccccc12 20801953 ANOVXIQBQKLWGZ-DQEYMECFSA-N 455.558 5.495 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2Cl)CC1 21124597 QTRUOKOOHKPIIU-UHFFFAOYSA-N 478.818 5.050 0 40 JKAB CC1=CC(C)(C)N2C(=O)[C@]3(S[C@@H](C)C(=O)N3c3ccc(Oc4ccccc4)cc3)c3cc(C)cc1c32 21266984 QYOQYMDXNZXUMJ-WENCNXQZSA-N 496.632 6.651 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 21281363 ARGFLZAFZVVMDM-QZTJIDSGSA-N 455.027 5.393 0 40 JKAB CCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c1 21576128 CCUDVVIFNSDVFF-UHFFFAOYSA-N 483.568 5.436 0 40 JKAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 21579705 FPEJKTAQZLYTBC-UHFFFAOYSA-N 484.383 5.217 0 40 JKAB CCCn1cnc2nc(CSc3ccccc3NC(=O)Nc3cccc(Cl)c3C)cc(=O)n21 21800963 NUJXLALCVVIKPH-UHFFFAOYSA-N 482.997 5.199 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1cccc(Cl)c1 21935792 DFOOIFGQCPRFQN-RTBURBONSA-N 454.983 5.105 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1C 22363112 SLPKZRAGIOMPBB-VWLOTQADSA-N 483.033 5.346 0 40 JKAB O=C(NCc1cccc2ccccc12)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 22503986 KRUDRSZZQKCUTL-UHFFFAOYSA-N 477.611 5.365 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1C 22539817 QROKDNYJBUGFPQ-KRWDZBQOSA-N 483.461 5.197 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=S)NC(=O)c2ccc(C(C)C)cc2)cc1 22569276 AJAHDIXHWCALQU-UHFFFAOYSA-N 461.587 5.103 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OC)cc4)cc3n2)cc1 22709681 BOPNLRPWPWHXPZ-UHFFFAOYSA-N 473.602 5.207 0 40 JKAB O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 23873213 YRPIBCDWUBNNJI-LJQANCHMSA-N 495.929 5.105 0 40 JKAB CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)cc1 24749042 LPIIRZNPSZIBIO-YRNVUSSQSA-N 476.882 5.554 0 40 JKAB Fc1cc(Br)ccc1CSc1nnc(SCc2ccc(Cl)cc2)s1 25390893 PTLIWKDOIVFESE-UHFFFAOYSA-N 461.834 6.678 0 40 JKAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc1 27019036 GLEKHLQZOGUQJA-IZLCOFNUSA-N 466.647 5.485 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209197 PHUQXLYWTIRHHH-SFHVURJKSA-N 496.629 5.617 0 40 JKAB COc1cc(CN(C(=O)c2oc3cc(C)c(C)cc3c2C)c2ccccn2)cc(OC)c1OC 28287289 PKHBYUWVQONKRE-UHFFFAOYSA-N 460.530 5.626 0 40 JKAB CC(C)(C)c1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCCC2)cc1 28289500 UGGLDIJCMBBJFZ-NRFANRHFSA-N 452.982 5.311 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)c1 30753347 OEDUGVFTHBMGBG-UHFFFAOYSA-N 493.368 5.142 0 40 JKAB Cc1cc2c3c(c1)[C@]1(SCC(=O)N1c1cccc(C(F)(F)F)c1)C(=O)N3C(C)(C)C[C@H]2C 35167830 IGFVALMAAIHJKI-FATZIPQQSA-N 460.521 5.579 0 40 JKAB COc1ccc(CCn2cnc3c4cc(F)ccc4n(Cc4ccccc4Cl)c3c2=O)cc1OC 35400388 NRBAMAQJMFLYGP-UHFFFAOYSA-N 491.950 5.452 0 40 JKAB Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(Cl)cc2)[C@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)c1 35982634 OIABOPRIYUXOBS-JCMXLGDNSA-N 497.085 6.163 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 38454010 MDZKJHQSJHYOHJ-CIFLVUEOSA-N 472.710 6.204 0 40 JKAB biogenic,in-vitro Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@H](CC(C)C)c3ccccc3)ccc2C)c1 38771287 ZANUVBHEDWLIIJ-RUZDIDTESA-N 464.631 5.930 0 40 JKAB O=C(Oc1ccc2c(=O)c(OC(=O)c3ccccc3)c(-c3ccccc3)oc2c1)c1ccccc1 38969994 ADLWQALTVDYDGY-UHFFFAOYSA-N 462.457 5.898 0 40 JKAB Cc1cc(SCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C)ccc1OCC(=O)O 40433849 PJAYXSGSZKMBOK-UHFFFAOYSA-N 453.507 6.201 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2)c(C)c1 40487617 OYIBTYYIIHSFFI-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB O=C(N[C@@H](Cc1cc(F)cc(Br)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 44321159 HCLSCVIPHXOZMN-QFIPXVFZSA-N 484.321 5.123 0 40 JKAB O=S(=O)(N[C@@H](c1ccccc1)[C@H](NCc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 59121206 LODWKVPWTJFICS-SXOMAYOGSA-N 477.029 5.891 0 40 JKAB O=C(NCCOc1ccc2ccccc2c1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 59471998 OTVQJVQQWUSNAJ-GDLZYMKVSA-N 482.605 5.423 0 40 JKAB CCc1cc2c(CSc3nnc(-c4ccoc4C)n3Cc3ccccc3)cc(=O)oc2cc1O 68889226 JNEADNBYZONOSZ-UHFFFAOYSA-N 473.554 5.562 0 40 JKAB CCCN(C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)[C@@H](C)c1ccccc1Br 69640174 JXYIVHLMGSWCFM-AIGDTVQASA-N 483.450 5.701 0 40 JKAB O=C(c1ccc(Br)o1)N(CCn1cccn1)c1nc2c(C(F)(F)F)cccc2s1 77177565 DOMARWMEYSHART-UHFFFAOYSA-N 485.285 5.214 0 40 JKAB Clc1ccc2[nH]c(-c3ccc(-c4ccc(Br)cc4Br)o3)nc2c1 85345546 WYWATBOQWREQHF-UHFFFAOYSA-N 452.533 6.668 0 40 JKAB O=C(N1N=C(c2cccc(Br)c2)C[C@@H]1c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 95116657 YMJRWBTYDCNJJK-SSGAXFJESA-N 481.409 6.482 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1cccc(F)c1 100425303 BTPBNVVOURWSDY-XJFCNFDWSA-N 488.562 7.690 0 40 JKAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4C[C@@]5(C)C[C@H]4CC(C)(C)C5)c3N2)c1 100920068 VJHBEKOTILEWGL-QJHDXQOESA-N 476.543 5.593 0 40 JKAB CC(C)(C)c1ccc2c(c1)[C@@H]1c3ccc(C(C)(C)C)cc3[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 101098027 XZSYKISTXRXTNP-PUHABZHSSA-N 463.621 6.678 0 40 JKAB COc1cc(-c2ccc(NC(=O)[C@@H]3C[C@@H]4CC[C@@H]3C4)c(OC)c2)ccc1NC(=O)[C@H]1C[C@H]2CC[C@@H]1C2 102119222 YKLKDAUJNMCJJR-CKDKRRSNSA-N 488.628 6.120 0 40 JKAB CCOC(=O)[C@@H]1CCCN([C@H](c2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)C1 102423122 JMJTUDCRHYLANB-ILBGXUMGSA-N 476.642 5.982 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc4oc(-c5ccccc5C)nc4c3)o2)cc1C 107647458 IKLFGYGUJXXEMD-UHFFFAOYSA-N 481.577 6.807 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@@H]32)nnc1-c1ccc(OC)cc1 199403549 RODXVLSQQYHWKC-PZJWPPBQSA-N 476.627 5.068 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(CC)cc1Br 223030525 FAHYMQLEPPVWLM-LJQANCHMSA-N 489.454 5.032 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 223181468 TUGZYSHNQRFPER-MHZLTWQESA-N 490.669 5.013 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 223196658 QEWLUTOKYOSFKD-SANMLTNESA-N 450.598 5.572 0 40 JKAB Cc1ccccc1N(CCCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)S(C)(=O)=O 223241974 MEWVDRWTKIFNRV-UHFFFAOYSA-N 485.005 5.064 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 223273402 ACOFFMUYGLZCBX-QFIPXVFZSA-N 479.061 5.743 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 223431439 PJSFRBMEDRQPJU-JWQCQUIFSA-N 458.562 5.193 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 223478936 QJPMQJMZNUCVHT-CUBQBAPOSA-N 472.629 5.237 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223715964 KFDSXNDKSGETSC-JOCHJYFZSA-N 495.516 5.991 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223817967 UITXCFBRPNRRRG-NRFANRHFSA-N 453.385 5.399 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 223978258 RBFULKSSGHEDON-AREMUKBSSA-N 460.643 5.253 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224184334 OBOQHVBCAHYFPA-NDEPHWFRSA-N 486.656 5.744 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224272345 PEVUTJQVXGSFRG-XMMPIXPASA-N 471.041 5.510 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 224347167 WEYRWHMXALQIAV-IBGZPJMESA-N 485.455 6.269 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224410562 MGOCVOCWWMDEKV-KAYWLYCHSA-N 464.569 6.342 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224412100 KEADTHYQKNNCRY-JWQCQUIFSA-N 459.546 6.057 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 224466677 PTMBHYXINQFWNH-QFIPXVFZSA-N 473.400 5.469 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NCC(C)C)cc1 224839550 BGANHCMSCTYUQE-XMMPIXPASA-N 477.476 6.068 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)c2ccc(Cl)cc2)cc1 224944395 OQJQJIQJCSZDAH-UHFFFAOYSA-N 498.048 5.473 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCCc2ccc(C(C)C)cc2)cc1)S(C)(=O)=O 224962709 SNIKQZFBFDBNJC-UHFFFAOYSA-N 492.685 5.756 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c2ccccc2O1 224985680 MTXNIQLKWRUTGX-NRFANRHFSA-N 491.053 5.327 0 40 JKAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225052785 RIMRGXBQOSYTQY-FTJBHMTQSA-N 497.624 5.045 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)c1 225173823 BHKQYUHNUMQNHA-FQEVSTJZSA-N 456.627 5.234 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 225187592 GDFNJBFJJGWXMF-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(F)cccc1Cl 225261457 JDCNRJDZDRAJCQ-HNNXBMFYSA-N 483.809 5.118 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225291538 VUUKDMNYDFWUCQ-GDLZYMKVSA-N 486.631 5.766 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 225309106 NBJGIOLDLNQVDZ-HOTGVXAUSA-N 485.452 5.698 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 225314253 PRAXPSHLIMQLHM-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 225352618 FARJJQSECGTHHJ-IZZNHLLZSA-N 498.608 5.535 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 225459811 MFWYTOXLTLEHNI-MHZLTWQESA-N 493.047 5.584 0 40 JKAB COc1cccc(-c2noc(CNC(=S)Nc3ccc(CSc4ccccc4)cc3)n2)c1 225822303 PJUAGKCNEZLUOW-UHFFFAOYSA-N 462.600 5.524 0 40 JKAB CCOC(=O)c1cc(Br)c(-c2cc3ccccc3oc2=O)c(Br)c1 226357484 CDIJHUVFKWEYMV-UHFFFAOYSA-N 452.098 5.162 0 40 JKAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)c3ccc(CN4CCCCC4)cc3)n2)nc1 257312753 UPJNCGCKMNMZNI-SANMLTNESA-N 483.616 5.001 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1NC(=O)c1cccc(Cl)c1 408556736 JLYYNYZGUAYIAM-INIZCTEOSA-N 458.967 5.031 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Oc2ccccc2)cc1 408560395 OWUUGOGMRJVVJC-UHFFFAOYSA-N 488.565 5.606 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F 408562791 CGBWKTVTJHUFQT-HSZRJFAPSA-N 480.914 5.654 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc4ccccc4c3)ccc21 408593913 OWMVCPXWUTWDDF-SFHVURJKSA-N 471.582 5.273 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1c(Cl)cccc1Cl 408680413 YUBPLKXLYVHWST-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2ccc(Br)cc2)cc1 408697763 JFLNOBLPUSTADN-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cc(Cl)ccc3C)n2)cc1 408699683 VQFVLGFPRGUMSV-UHFFFAOYSA-N 451.357 6.364 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1-c1ccccc1)c1cc(Cl)ccc1Cl 408705486 GXDYVKFHTUXXBW-UHFFFAOYSA-N 477.413 5.845 0 40 JKAB CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 408728387 KXTVGVCRNAGXTR-PJYWLYPCSA-N 458.355 5.194 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S1 408810272 KFWAQFQMKIDBFQ-UHFFFAOYSA-N 489.020 6.423 0 40 JKAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(Cl)cc1 408938392 QHXNKJGNYMWAPZ-UHFFFAOYSA-N 497.831 5.154 0 40 JKAB O=C(Oc1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3c4ccccc4C[C@@H]32)cc1)c1ccccc1 409000478 YVUFYWXZVYYNMM-QKDODKLFSA-N 461.517 6.075 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc2ccccc12 409011460 GRNOMTYIKNJEIX-PCLIKHOPSA-N 498.966 6.568 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2cc(Cl)cc(Cl)c2)cc1 409026113 GSPKVJSHXHCQBR-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2cccc(F)c2)C1=O 409060124 SZZTWLXKXSVCLF-UNOMPAQXSA-N 464.356 6.004 0 40 JKAB Cc1cc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3Cl)n2C)ccc1Br 409158722 YPZHEHDUSXXPSV-CYBMUJFWSA-N 495.830 5.410 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 409173048 LDHWCENGBQXBFS-QGZVFWFLSA-N 475.035 5.877 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 409177042 BOWROZFZAKGZHB-RUZDIDTESA-N 470.352 6.188 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409228679 CLJIAQNNWYWCFL-FRKPEAEDSA-N 455.725 5.147 0 40 JKAB CC[C@@H](C)Oc1c(Br)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409234433 WNSTYYQZNIUBAI-YXHQGMJNSA-N 479.758 5.386 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Br)cc1)c1ccccc1 409235841 CLNYZSGMWPNDRO-QGZVFWFLSA-N 487.419 5.060 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409248387 GAXIFPPUSMKGJA-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(C)c(C)c2)cc1 409271796 NFOJGMNYGOYWTK-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB O=C1S/C(=C\c2ccccc2OCCOc2ccccc2)C(=O)N1c1ccc(Cl)cc1 409356796 HLRZZTOGMBVJTH-JWGURIENSA-N 451.931 6.039 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)c(C)c1 409367301 QWBVEKMYWCEZBI-UHFFFAOYSA-N 483.461 5.881 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2ccccc2F)c(OCC)c1 409370749 CXTONOQYLVKLHP-SANMLTNESA-N 490.531 5.132 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccc(Cl)cc4)ccc3O2)cc1 585267752 XHNCKRHJTHDGIX-GDLZYMKVSA-N 492.015 6.127 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)sc2c1 643551956 VBSHNZRQLLAHMX-UHFFFAOYSA-N 472.488 6.821 0 40 JKAB CC(C)(CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CNCCCCCO2)c1cccc(F)c1 643583915 OZHHDZCTYCIXBR-UHFFFAOYSA-N 474.620 5.776 0 40 JKAB CC(C)(O)[C@@H]1CC[C@@H]([C@@H]2CC[C@]3(C)[C@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@]56C[C@]46CC[C@@]23C)CO1 1077996686 LFVUQOXYVCRDLE-LLJIXOEBSA-N 458.727 6.353 0 40 JKAB biogenic O=C(Nc1cccc(C(=O)N2CCc3cc(Cl)nnc3C2)c1)Nc1ccc(Cl)c(Cl)c1 1615055578 FTBVWCFYPCNZHL-UHFFFAOYSA-N 476.751 5.279 0 40 JKAB O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1-c1ccccc1)NCc1ccccc1 877746 MGJCDONTKXKOKD-UHFFFAOYSA-N 497.546 5.307 0 40 JKAB C[C@H](Sc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1)C(=O)Nc1ccccc1 878048 BLPADGLUIABZOR-KRWDZBQOSA-N 463.994 5.652 0 40 JKAB Cn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 882952 QVHSMYANMWVFOM-UHFFFAOYSA-N 490.338 5.484 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccccc2C)nnc1-c1ccccc1O 887611 RTWGDUYKFYLYCQ-KRWDZBQOSA-N 460.559 5.076 0 40 JKAB Cc1cc(C2=NC(=S)N(c3ccc(F)cc3)[C@@]3(C2)C(=O)Nc2ccc(F)cc23)ccc1F 1095993 GHZCEXFHGPAYED-XMMPIXPASA-N 451.473 5.244 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCCCC4)cc1Cl 1300264 UZSAAZCXRWLOOM-UHFFFAOYSA-N 451.979 6.622 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1cccc(OC)c1 1321216 TUSMEUDCBDTNLK-UHFFFAOYSA-N 458.466 5.021 0 40 JKAB biogenic CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4Cl)n12)CCCC3 1376467 KINIYZDGTKHEMG-UHFFFAOYSA-N 472.039 5.725 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@H](c2ccc(Cl)cc2)N2CCC(C)CC2)c1C 1890816 JKTYFIPRUKLIRT-DEOSSOPVSA-N 453.051 7.092 0 40 JKAB CCOc1cc(/C=C2/N=C(c3cc(Cl)ccc3Cl)OC2=O)ccc1OCc1ccccc1C 2082326 CQSSKDMFQZGFOJ-WSDLNYQXSA-N 482.363 6.624 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)sc2c1CCCCCC2 2086418 WVSCOZQTDUIPPU-UHFFFAOYSA-N 474.582 6.563 0 40 JKAB CCc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nc3sc4c(c3c2=O)CCCC4)cc1 2143277 GPPQHEPOTZULJK-QZTJIDSGSA-N 495.714 5.770 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)cc1 2157046 KCGISVWCWMDRIF-AREMUKBSSA-N 453.538 5.713 0 40 JKAB biogenic CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC3=C(CCc4ccccc43)[C@H](c3ccccc3)N12 2181266 PUTFVQUDNGMXGM-VWLOTQADSA-N 482.971 5.807 0 40 JKAB Cc1ccc(C(=O)c2ccc(NC(=O)c3cnn(-c4ccccc4)c3-c3ccccc3)cc2)cc1 2183243 HMNGPSLQIKWGPI-UHFFFAOYSA-N 457.533 6.331 0 40 JKAB Cc1cc(C)c2oc(C(=O)Nc3c(C(=O)Nc4ccccc4)oc4ccccc34)cc(=O)c2c1 2214701 UAGCWJVVFBLEDD-UHFFFAOYSA-N 452.466 5.661 0 40 JKAB CCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(Cl)cc1Cl 2220775 QBOWTSSVOMDFSI-QXNWPYRLSA-N 477.372 7.200 0 40 JKAB COc1cccc2c1N(C(=O)c1ccc(C(C)(C)C)cc1)C(C)(C)c1ssc(=S)c1-2 2260656 XAFVHBPLCWFFMW-UHFFFAOYSA-N 455.670 7.408 0 40 JKAB COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2F)cc1COc1cccc(C)c1C 2275745 UJBCFULBGRMHQV-GDLZYMKVSA-N 482.555 6.801 0 40 JKAB CCCCCSc1nc2c(c(=O)n1-c1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2 2299319 WMSGMYGKBKGNJE-UHFFFAOYSA-N 474.670 6.948 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1F 2429534 GFCQWPOTDVZCGL-NJDAHSKKSA-N 457.288 5.184 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(C)c5C)CC4)ncnc32)c1 2714284 OYVMUUUKXBIYGD-UHFFFAOYSA-N 473.624 6.339 0 40 JKAB CC(=O)N(C)c1ccc(NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)cc1 2764510 MCHSAISUSYXQRG-UHFFFAOYSA-N 453.542 5.924 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccccc4Cl)c3N2)cc1OC 3012392 GDTOLYYCIUZBMB-PXNSSMCTSA-N 494.901 5.144 0 40 JKAB O=C(Oc1ccc(Br)cc1[C@H]1NC(=O)c2c(sc3c2CCCC3)N1)c1ccccc1 3139181 WOALPSCDTAAAHW-FQEVSTJZSA-N 483.387 5.463 0 40 JKAB O=c1cc(-c2ccccc2)c2c(OCc3ccc(F)cc3)cc(OCc3ccc(F)cc3)cc2o1 3256009 XHQFDQIGHWQUTA-UHFFFAOYSA-N 470.471 6.896 0 40 JKAB Cc1oc2cc(OC(=O)c3ccc(C(F)(F)F)cc3)ccc2c(=O)c1Oc1ccc(Cl)cc1 3264614 XGQVUUBBCXEFTC-UHFFFAOYSA-N 474.818 6.785 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc(Cl)c1Cl)N1C(=N2)C(O)=Nc2ccccc21 3289957 MMCWCLHQBHEWKZ-JOCHJYFZSA-N 474.351 6.729 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccc(Cl)cc1)N1C(=N2)C=Cc2ccccc21 3290144 XCKGDMGJBLRMSO-VWLOTQADSA-N 457.364 7.154 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccccc1Cl)N1C(=N2)C=Cc2ccccc21 3290163 DLHKBRMLUOJIEM-VWLOTQADSA-N 457.364 7.154 0 40 JKAB O=S1(=O)c2ccccc2N[C@@H](c2ccc(OCc3ccccc3)cc2)N1Cc1ccccc1 3633494 OMEQVQPPCIKUJT-HHHXNRCGSA-N 456.567 5.581 0 40 JKAB Cc1cc(F)ccc1S(=O)(=O)N(C(=O)c1ccccc1)c1cc2sc(=O)oc2c2ccccc12 3653989 HHPCYDPSSDJGQX-UHFFFAOYSA-N 493.537 5.491 0 40 JKAB CCOc1cc(C(=O)Nc2c(-c3ccc(OC)cc3)nc3cc(C)ccn23)cc(OCC)c1OCC 4791061 VYAWZVOTZHZHKM-UHFFFAOYSA-N 489.572 5.767 0 40 JKAB COc1cc(-c2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)cc(OC)c1OC 6136346 OTABAZSXPIZSTJ-UHFFFAOYSA-N 467.978 5.906 0 40 JKAB CN(C(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)C12CC3CC(CC(C3)C1)C2 6878606 FGSNERRLJUCWQA-UHFFFAOYSA-N 467.582 5.743 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)s2)C(=O)N1Cc1ccccc1Cl 8396115 LGJGCFOLKSFJTC-WQRHYEAKSA-N 478.447 7.443 0 40 JKAB COc1ccc(NC(=O)C2(N(Cc3ccc(F)cc3)C(=O)Cc3ccccc3)CCCCC2)cc1 8694439 JRQXGWDPNMBGNX-UHFFFAOYSA-N 474.576 5.747 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3cc(C)ccc3C)C2)nc2ccccc21 8752997 CHBFBGBZWLVWOB-NRFANRHFSA-N 455.558 5.261 0 40 JKAB O=C(NC1CCCCC1)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8759082 ARHCCQXATZSZPS-LJQANCHMSA-N 464.009 5.514 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)c3)oc2c1 8831012 XZXSXBKLFUHMJB-GXDHUFHOSA-N 455.583 6.453 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc5ccccc45)cc3n2)c(C)c1 8832212 ZEZSWKWDIFXSEU-UHFFFAOYSA-N 463.585 6.289 0 40 JKAB O=c1oc2ccccc2c2c1C(c1ccc(Cl)cc1Cl)c1c(c3ccccc3oc1=O)O2 8836056 KZEFRLJLRZVXSO-UHFFFAOYSA-N 463.272 6.492 0 40 JKAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(-c2cccs2)nc2ccccc12 8877644 HNPZHDXCZUDNRO-UHFFFAOYSA-N 455.461 5.091 0 40 JKAB Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 8899570 QPMYXARPIPDSQX-PKNBQFBNSA-N 489.358 8.022 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 8900497 VJHFLDCYBUAPTP-UHFFFAOYSA-N 481.314 6.687 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(-c4ccc(F)cc4)o3)sc2c1 8903695 OCVYBRDOYULVTI-FMIVXFBMSA-N 450.491 5.913 0 40 JKAB CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc21 8959449 FIECVEAEUMABAN-UHFFFAOYSA-N 453.926 5.327 0 40 JKAB COc1ccccc1OCc1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@H]3c1ccccc1 9012633 VWKQMAVNUBYZAS-AREMUKBSSA-N 486.531 6.151 0 40 JKAB CCN(c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCOC(C)C)cc1)C(C)C 9094371 YOWJWVRXOSDUEV-UHFFFAOYSA-N 496.677 5.177 0 40 JKAB COc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1 9250176 SOCQLNYTPJRLBC-UHFFFAOYSA-N 469.994 5.652 0 40 JKAB COc1cccc(-c2nc(Oc3ccc(I)cc3)c3ccccc3n2)c1O 9345260 UKRSQJOHXOUDTH-UHFFFAOYSA-N 470.266 5.408 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3cccnc3SCc3c(C)noc3C)n2)s1 9376477 UYGCAPGXQXKBFA-UHFFFAOYSA-N 499.643 5.052 0 40 JKAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N1CCC(c2nc3ccccc3o2)CC1 9466686 YSMZNPIMRWGMAK-UHFFFAOYSA-N 472.614 5.391 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cn(C)c5ccccc45)[C@@H]3C2=O)cc1 9471633 DEHFZJUHONNBRJ-VJGNERBWSA-N 481.552 5.018 0 40 JKAB COc1ccc(-n2nc(-c3ccccc3)c3c2N=C(O)C[C@@H]3c2cccc(OC)c2OC)cc1 9485875 PQMHFJKVDVFJMO-OAQYLSRUSA-N 455.514 5.689 0 40 JKAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(=O)NC[C@H]2CCCO2)c(C)c1 9491399 LUVNGIXUGCUEEM-HSZRJFAPSA-N 486.641 5.015 0 40 JKAB Cc1ccc(-n2c(N)c(C(=O)NCc3ccccc3Cl)c3nc4ccccc4nc32)cc1Cl 9542534 YDIJSIKUCGQVAI-UHFFFAOYSA-N 476.367 5.701 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc(-c2ccncc2)n1CC 9594189 LIRBYAODNXDFJQ-UHFFFAOYSA-N 499.643 5.058 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1noc2c1C[C@@H](C(C)(C)C)CC2 9597940 VRCOVGMAPJYIRA-INIZCTEOSA-N 452.576 5.983 0 40 JKAB COc1ccc(-n2c(SCC(=O)NC3CCCCCCC3)nnc2[C@H](C)N2CCCCC2)cc1 9631136 FOFVADVWXUUUTB-FQEVSTJZSA-N 485.698 5.144 0 40 JKAB Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c(Br)c1 9632161 JZNXORPUBPAFIJ-UHFFFAOYSA-N 485.831 5.228 0 40 JKAB CCc1ccc(-c2csc(NC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)n2)cc1 9684047 OBCJOWUINYSGPL-UHFFFAOYSA-N 453.995 5.517 0 40 JKAB Cc1sc2ncnc(SCC(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)c2c1C 9721494 HTDTYPRCAINAGO-UHFFFAOYSA-N 464.620 5.024 0 40 JKAB COc1ccc(Br)cc1CN(C)C(=O)c1cc(-c2ccncc2)nc2ccccc12 9767581 PTMWRJHYZFUCGK-UHFFFAOYSA-N 462.347 5.340 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc1 9908112 OSHOZKWNBBISCB-LJQANCHMSA-N 483.576 5.423 0 40 JKAB CC(C)N(C(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)C(C)C 9946381 MTNPDAQCJUJOEH-UHFFFAOYSA-N 483.604 5.010 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc5c(Br)cccc45)cc3n2)cc1 9968686 YXPIWWKZMLPQCC-UHFFFAOYSA-N 487.357 5.906 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3Cl)nc2c1 10039304 YVGVYIYOBNYFPG-UHFFFAOYSA-N 465.918 5.312 0 40 JKAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N(Cc1ccccc1)Cc1ccccc1 10314329 NROKDIFPVULWJQ-UHFFFAOYSA-N 456.567 5.330 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 10338105 JFJOQFOIHMDZAZ-UHFFFAOYSA-N 469.777 5.629 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)nnc1-c1cc2ccccc2o1 10681892 FODKWBBELASLJO-UHFFFAOYSA-N 495.564 6.250 0 40 JKAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 10684329 JBEUMIYLEJMVIN-HNNXBMFYSA-N 461.400 5.292 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O 11914104 LQNWUHNECKIEJC-UHFFFAOYSA-N 479.945 5.043 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(F)cc2)c1 12479082 DBQZAZGQBDQKIE-DEOSSOPVSA-N 450.510 5.264 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccccc2)c(OC)c1 12496359 OULHQPBQTWDWIL-UHFFFAOYSA-N 474.586 5.050 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3ccc(C)cc3)(N3CCCCC3)C(C)(C)C)ccc21 12524744 GVXMHEWJMHYEPP-UUWRZZSWSA-N 471.629 8.480 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(S[C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)nc2c1 12528833 ZMCIEMOFJUMFQI-LJAQVGFWSA-N 494.591 7.522 0 40 JKAB Brc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c1 12561667 QZNUGRAWIXIIRZ-HYBUGGRVSA-N 463.331 5.463 0 40 JKAB COC(=O)[C@H]1CN(Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)c2ccccc2O1 12577774 WGMBRYCUFCRBNL-JOCHJYFZSA-N 492.988 5.122 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1 12657771 LLTLABZDQSXVIH-MUUNZHRXSA-N 465.549 6.059 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)N4CC[C@@]5(O)CCCC[C@H]5[C@@H]4c4ccccc4)c(C)c3cc2c1C 12863913 WMNMVTJBERCIRD-PYISFFCESA-N 499.607 5.902 0 40 JKAB biogenic COc1cccc(Cc2cnc(NC(=O)C[C@](O)(c3nc4ccccc4s3)C(F)(F)F)s2)c1 12915437 MEOLRHLXORUMMU-NRFANRHFSA-N 493.532 5.131 0 40 JKAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccc(Cl)cc1Cl 13132193 ZNTIVSFIKXTPRI-UHFFFAOYSA-N 473.381 6.168 0 40 JKAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 13134286 MUTSAPVYQJTJLY-XMMPIXPASA-N 492.373 5.409 0 40 JKAB COc1ccc([C@H](NC(=O)CCCCCCCCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 13532834 LRLOTDAUABVQHI-GDLZYMKVSA-N 498.623 5.928 0 40 JKAB COc1cc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc(OC)c1OC 13628129 QXMOUUPSUWMKLO-UHFFFAOYSA-N 462.546 5.515 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc(C(F)(F)F)c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 13810981 IDXWPVHIESARKE-NJDAHSKKSA-N 472.850 5.410 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H](C)Oc1ccccc1 13850059 DIKREMKWZYLCRQ-CYBMUJFWSA-N 451.379 5.476 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1sc2ccccc2c1Cl 14277533 CIBKZYPDFASPJN-UHFFFAOYSA-N 489.836 8.391 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 14411376 OYCOZJYKALIOGR-UHFFFAOYSA-N 491.440 6.170 0 40 JKAB O=C1c2ccccc2N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1ccccc1Cl 15225569 WJUGYTHZGJJCJX-NDEPHWFRSA-N 483.930 5.951 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC[C@H]2CCC[C@H](CNC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 15225947 JWUWTMCDRVRNCU-VXKWHMMOSA-N 462.678 6.248 0 40 JKAB COc1ccc([C@H]2SC(NC(=O)Nc3ccccc3)=NN2C(=O)Nc2ccccc2)cc1OC 16227277 UZHAIYQSKBQLOZ-OAQYLSRUSA-N 477.546 5.076 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C 16347275 SPYHMIVQYXFGEM-BQYQJAHWSA-N 454.313 6.166 0 40 JKAB O=C(O)c1cc(NC(=O)c2cc(Sc3nc4ccccc4[nH]3)c3ccccc3c2O)cc(C(=O)O)c1 16525378 REIXPBHBPJHYCC-UHFFFAOYSA-N 499.504 5.222 0 40 JKAB O=C(NCc1ccc(CNC(=O)Nc2cccc3ccccc23)cc1)Nc1cccc2ccccc12 16544963 YABVROLYOZBHCB-UHFFFAOYSA-N 474.564 6.636 0 40 JKAB COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1Cl 16576178 SQOMSXWMGMCWAL-SNWHFVAUSA-N 474.472 7.276 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1CCc1ccccc1 16736123 BUFWSRBNVUKXTC-JOCHJYFZSA-N 450.321 5.888 0 40 JKAB COc1ccc2cc(Br)ccc2c1CC(=O)Nc1ccccc1Sc1ccccc1 16739520 LGIIBFDHEMHLTR-UHFFFAOYSA-N 478.411 6.943 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2)oc1NCc1ccccc1Cl 16750883 DEMQZURFTFMQES-UHFFFAOYSA-N 455.278 6.152 0 40 JKAB Cc1ccc2c(CC(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)coc2c1 16753797 GYZFQYXGIFWJDO-UHFFFAOYSA-N 458.583 5.445 0 40 JKAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc3ccccc23)cc1Cl 20006150 MXKGIJJIFGIJNO-XMMPIXPASA-N 495.000 5.030 0 40 JKAB COc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1-c1ccc(CO)o1 20139949 HIGZSUUUPAODDK-UHFFFAOYSA-N 458.297 6.267 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 20234614 IDYXIDSKJFRSIS-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc2nn(-c3ccc(C(C)C)cc3)nc2c1 20610525 WYIKFZJMGJSDNO-UHFFFAOYSA-N 465.351 5.567 0 40 JKAB CC(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 21124228 WQSUESWFGLYQJW-CAOOACKPSA-N 453.586 5.424 0 40 JKAB O=C(NC(=S)Nc1c(Cl)ccc2nsnc12)c1cccc(OCc2ccccc2)c1 21595439 QZBNKCLYBGTNBM-UHFFFAOYSA-N 454.964 5.051 0 40 JKAB Cc1cccc(C2=N/C(=C/c3cc4cccc(C)c4nc3Sc3ccc(Cl)cc3)C(=O)O2)c1 21596551 ZHTIDTTWIUBHMW-HZHRSRAPSA-N 470.981 7.001 0 40 JKAB CCOc1ccc(CCn2c(C)c(C)c3c2ncn2nc(-c4ccccc4O)nc32)cc1OCC 21801823 XTJKQFWCAOXEDJ-UHFFFAOYSA-N 471.561 5.109 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2cccc(Cl)c2C)cc1 22277758 IJFCKTHBSAONKX-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 22429160 HTDBBWMZXAYEEK-NDEPHWFRSA-N 488.584 5.235 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 22429868 OBBSEBWWOKGLKL-QGZVFWFLSA-N 477.413 5.375 0 40 JKAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1-c1ccc(Cn2cccn2)cc1 22523573 DXAUVFPKMZWYOZ-UHFFFAOYSA-N 495.608 5.297 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc1 22705314 BLYXMXMVLYDPQJ-HNNXBMFYSA-N 469.368 7.333 0 40 JKAB C[C@@H](NC(=S)Nc1cccc(Cl)c1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182464 LKOFQHKTBSYWAR-UZUQRXQVSA-N 489.085 5.779 0 40 JKAB C[C@H](NC(=S)Nc1cccc(Cl)c1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182546 SOXMHLCFKFUMNG-GAJHUEQPSA-N 489.085 5.779 0 40 JKAB Cn1cc([C@@H]2Nc3ccccc3C(=O)N2CCc2ccccc2)c(-c2ccc3c(c2)OCCCO3)n1 25693156 JNIYEFFKZSFPBK-MUUNZHRXSA-N 480.568 5.058 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1 26779998 CGDCSIVLPULAHT-UHFFFAOYSA-N 483.899 6.112 0 40 JKAB CCSc1nnc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)s1 28539375 NQVNRLJNQKRHAR-UHFFFAOYSA-N 469.595 6.180 0 40 JKAB C[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1)c1ccc(C(F)(F)F)cc1 30115566 BOIQHAKHTJUECA-XLIONFOSSA-N 454.492 5.588 0 40 JKAB COc1ccccc1CN(C)C(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 30849994 HKZQOSCVFYHFGW-AREMUKBSSA-N 481.017 5.395 0 40 JKAB CCOc1ccc(Nc2nnc(SCc3cc(=O)n4c(n3)sc3ccccc34)s2)cc1 32939935 LAZTWRYPVSVMIP-UHFFFAOYSA-N 467.601 5.195 0 40 JKAB COc1cccc(NC(=O)Nc2ccc3nc(SCCOc4ccccc4)sc3c2)c1 33018505 XKEDXDRTGQNBMB-UHFFFAOYSA-N 451.573 6.120 0 40 JKAB CCOc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(C)ccc3n2)cc1 33026523 CMQSCDCMYJIEAR-UHFFFAOYSA-N 460.559 5.338 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 34657414 UXMXXYVAAVNPAM-MIZPHKNDSA-N 467.631 6.227 0 40 JKAB COc1ccc(C)cc1NC(=O)Nc1ccc(CC2=NCCc3cc(OC)c(OC)cc32)cc1 35240596 QZGRVOHYRSMRDX-UHFFFAOYSA-N 459.546 5.253 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2Sc2ccc(Cl)cc2)C1=O)N1CCCCC1 35352655 FIUPGMHHEUJYQP-XSFVSMFZSA-N 473.019 5.540 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 38771734 QWBBHFFDFFOIJD-UHFFFAOYSA-N 460.555 5.518 0 40 JKAB COC(=O)c1ccc([C@@H]2C(c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccc(SC)cc2)cc1 40485648 MPVRRWODGGIWHY-XMMPIXPASA-N 475.566 5.257 0 40 JKAB COc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 46012263 QNERVXMBGBSXHO-UHFFFAOYSA-N 469.419 5.449 0 40 JKAB Cc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)cn2)c(C)c1 49422008 JCCYXDVNQAHINH-UHFFFAOYSA-N 458.949 5.706 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3ccsc3c2=O)cc1C 57428523 XVSSGRQCLHTXRF-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C)cc3Cl)nc3ccsc3c2=O)c1 57488260 SMQORJVHQOXWCO-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB Cc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@@H](c3ccc4nccnc4c3)C2)cc1 58420657 GMHVWGGIDKBKLG-AREMUKBSSA-N 451.599 5.207 0 40 JKAB O=C(O)c1cc(Cl)c(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c(Cl)c1 59843151 QCLHIKQIKVMJIZ-UHFFFAOYSA-N 482.570 5.234 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)cc1)[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 62657004 SUPJQBXVMGPIEN-JOCHJYFZSA-N 476.791 5.897 0 40 JKAB CCc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(SC)cc2)cc1 64558202 PSNIJMCUTXHOOX-HSZRJFAPSA-N 479.623 5.611 0 40 JKAB CCc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1 64558255 HCYQKWJLISMAAT-RUZDIDTESA-N 475.610 6.012 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)Nc1ccc(F)cc1F 67689384 IYEFJJXJLUDYRC-UHFFFAOYSA-N 471.916 5.107 0 40 JKAB Cc1cc(C)n(-c2ccc(CNC(=O)c3cc(Br)cnc3Cl)c(C(F)(F)F)c2)n1 68837333 SKKWQKPKZVDMDQ-UHFFFAOYSA-N 487.707 5.249 0 40 JKAB O=S(=O)(N=[S@@](=O)(c1ccccc1)[C@H](F)c1ccc(Br)cc1)c1ccccc1 71256989 GXZXKVBTTPNYCL-AFMDSPMNSA-N 468.369 5.333 0 40 JKAB Clc1ccc(-c2nc3cc(-c4ccccc4)cc(Br)c3o2)c(Br)c1 73638163 ZDWWZYQKNNGUKD-UHFFFAOYSA-N 463.556 7.340 0 40 JKAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCCSc1ccc(F)cc1 95469416 WITYWYVHCPAPSY-OAHLLOKOSA-N 451.564 5.227 0 40 JKAB COc1cccc(NC(=O)c2ccc3c(c2)[C@@H](c2ncn(C(C)C)n2)CN3Cc2ccccc2)c1 96156368 SYUNVICRWDGOLP-VWLOTQADSA-N 467.573 5.272 0 40 JKAB O=C(COc1ccc(-c2nnco2)cc1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96506644 PXTUPXIDLSXONF-NFBJIWEOSA-N 470.485 5.125 0 40 JKAB N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1CCC1CCN(Cc2ccccc2)CC1 102716909 QCDONOHBUVECLE-UHFFFAOYSA-N 458.631 5.674 0 40 JKAB CCCC[C@H](CC)[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1 102750250 TUOGVVHZFULDKU-JJCGOBCMSA-N 471.395 5.344 0 40 JKAB Cc1ccc(-c2cc(=S)n(-c3ccccc3)c3[nH]c(=S)n(-c4ccccc4)c(=N)c23)cc1 102956682 QPWPBRUUFCNUGJ-UHFFFAOYSA-N 452.608 6.663 0 40 JKAB N=c1c2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]c(=S)n1-c1cccc2ccccc12 103680492 QSWCIIOFUVVDFD-UHFFFAOYSA-N 456.574 7.050 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 105093564 YGRRDFHSIVSUEW-XMMPIXPASA-N 495.000 5.031 0 40 JKAB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2O)C(=O)[C@H]13 105366245 QHSKZVKGIKBLPT-UYMZSMCTSA-N 491.628 5.407 0 40 JKAB biogenic Cc1cccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)cc2)c1 106724606 BKDMXEWNAUHRBW-UCQKPKSFSA-N 494.410 6.573 0 40 JKAB COc1ccccc1OCCCn1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c2ccccc21 111672402 FTMQFPHEBZNBMY-PLRJNAJWSA-N 497.620 5.723 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118916898 ANAJYEZUWQRKRT-JBEOXVQGSA-N 456.799 9.459 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)cc1 138537638 ZICRUYJKRMLKRB-UHFFFAOYSA-N 460.530 5.305 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(Cl)cccc1Cl 222540279 MBXLXBGGEJGQBS-QHCPKHFHSA-N 473.375 5.061 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC)cc1 222825420 YQLNGFBCNSHGNK-VWLOTQADSA-N 499.438 5.321 0 40 JKAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 222849848 TVJHRPCKDAHGKS-WOJBJXKFSA-N 460.372 5.624 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 223088753 WUMIPOZJUROCPW-IRXDYDNUSA-N 451.007 5.044 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 223404090 PQXPDKFQLISYNF-LJAQVGFWSA-N 499.054 6.202 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1C 223427789 YPUAUKCTNVKSPS-GOSISDBHSA-N 456.995 5.557 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223437522 CYKXLTNXDUHEDG-OAQYLSRUSA-N 462.993 5.197 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223491875 IYNVOQDBFCWUDF-FQEVSTJZSA-N 493.431 5.377 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 223728663 PCHGICIPSNSVRR-RUZDIDTESA-N 499.438 5.457 0 40 JKAB C[C@@H](C(=O)Nc1ccc2c3c(cccc13)CC2)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223782547 BYWJVOXNDXRGFJ-IBGZPJMESA-N 486.593 5.524 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)c1ccccc1 223798119 KUZLIWPUPORGMK-UHFFFAOYSA-N 456.567 5.157 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 224003990 OSTKIWJRBZIOHF-SFHVURJKSA-N 477.432 5.465 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 224014765 MEBJCDGHSVDMIY-JIPXPUAJSA-N 493.047 5.446 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 224110891 ITQTUQUEKHTTGH-AREMUKBSSA-N 479.020 5.194 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1Br 224124010 SIZVYOMLBWJMEG-OAQYLSRUSA-N 489.454 5.069 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224143272 XOZGSSUECCCPDG-SFHVURJKSA-N 459.428 5.022 0 40 JKAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccc(C(C)(C)C)cc1 224185090 BXHLHFNGOVEKKK-UHFFFAOYSA-N 472.629 5.530 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Br)cc2)cc1 224211682 RLJKNJRQGKSWTE-ZEQRLZLVSA-N 489.442 6.120 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224275727 PPZQGJXAMYRGLB-SANMLTNESA-N 477.048 5.746 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1C 224278152 ZPVXISSJWIRZNA-LOSJGSFVSA-N 468.582 5.364 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1C 224278382 BYEGUTVEYCDRAN-JWQCQUIFSA-N 468.582 5.364 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224505955 MFOSTMFFJGNLHQ-JOCHJYFZSA-N 479.448 5.613 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1cc(C)cc(C)c1 224532063 OSUNFMSFNWPWCV-UHFFFAOYSA-N 454.364 6.296 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224636212 INPWXPGNLQTIQC-HHHXNRCGSA-N 472.629 5.101 0 40 JKAB Cc1ccccc1CN(C(=O)CCSc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCCC1 224679577 OFDMHSVFAPAEDS-FQEVSTJZSA-N 473.082 5.997 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 224796561 JIUACIAXYKQPAH-NRFANRHFSA-N 469.840 5.769 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 224929116 UDLLGOYQBWTKJN-VWLOTQADSA-N 483.439 5.701 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225121276 DYWKSTZCULXNSS-PMERELPUSA-N 498.667 5.553 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 225127854 AKBIKAVYYJLBHY-WOJBJXKFSA-N 461.071 5.853 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)COc3ccc(Cl)cc3Br)ccc21 225156567 DRDYRHODGFDOEO-UHFFFAOYSA-N 455.761 5.077 0 40 JKAB O=C(c1ccccc1Br)N1CCS/C1=C/c1csc(Nc2ccc(F)cc2)n1 225253425 YJWHTAQNNIDAMU-WOJGMQOQSA-N 476.396 5.976 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 225337718 XARMJHUAFGGWKW-RPBOFIJWSA-N 455.587 5.232 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225342076 JERRYGNIZAMZCH-DLBZAZTESA-N 493.431 5.029 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 225633267 KWNFHGLTXTWUHY-XXBNENTESA-N 461.071 5.685 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 225751431 LZRZLRRIOSMEJB-JPYJTQIMSA-N 477.070 5.304 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC=C2C3=CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]21C 253609202 GYUGTSINMCTVDX-YSHYKYRCSA-N 488.756 9.174 0 40 JKAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2)C1)N1CCCCC1 257250272 JLVRMNPQXVXDOW-SANMLTNESA-N 454.998 5.044 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)c2ccccc2)c(C(=O)O)c1 257288168 PTDOAXRWAGHIKE-LJQANCHMSA-N 465.977 6.330 0 40 JKAB C[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1cccc(Cc2ccccc2F)n1)[C@H]3Cc1ccccc1 257315282 VAQQKLVKMPNSSA-UFEOFEBPSA-N 469.604 5.168 0 40 JKAB O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(Cl)cc2)C1)N1CCCCC1 257326456 WXHCMMVZPVJDEE-AREMUKBSSA-N 489.443 5.697 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)cc1 260840569 WJJTXEQIQIEBJP-OAQYLSRUSA-N 492.641 5.037 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260926683 JIRJKSSPCJPICN-IERDGZPVSA-N 471.450 5.341 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C(=O)N1Cc1c(Cl)cccc1Cl 408604480 UUFPYHXQIRYZES-DJKKODMXSA-N 466.292 6.768 0 40 JKAB CCc1nnc(S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)O)o1 408631790 LMLSUAOUUWSGBD-NDENLUEZSA-N 453.951 5.815 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c(C)c1 408667244 PWLKGFNNROMPPV-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)c1 408675326 VTMJBYJZZUEZME-UHFFFAOYSA-N 452.576 5.047 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc4ccccc34)nn2-c2ccc(Br)cc2)cc1 408698382 NCGDELBEIYZYIE-UHFFFAOYSA-N 483.369 6.411 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nc2-c2ccccc2)c(C)c1 408699850 ZSSFRIJPRFGSDL-UHFFFAOYSA-N 490.357 5.353 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC(N)=O 408801135 UDFWKUBCZXRMBI-QTDGQVDASA-N 494.637 5.003 0 40 JKAB CCCc1sc(NC(=O)c2ccc(Cl)cc2Cl)nc1-c1cc(OC)ccc1OC 408823924 FWYLEFZCZMSIPG-UHFFFAOYSA-N 451.375 6.339 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)cc2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 408994333 YNGXUHYBOHDDGI-OAQYLSRUSA-N 491.009 5.137 0 40 JKAB Cc1ccccc1NC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409006893 RYNWITTZNFAMKO-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Cl)c(Br)c3)o2)cc1 409010672 DEISVUZSYHCJQO-UHFFFAOYSA-N 496.814 5.400 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C)cc2C)cc1 409092191 WJPQVQLDKPUPLW-UHFFFAOYSA-N 456.615 5.768 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc(Cl)cc1 409107432 PPZSKOVBCZKRPC-UHFFFAOYSA-N 468.932 6.004 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCc2ccc(Cl)cc2)C1=O 409216217 IVSCOMUDTOLTGN-RVZJCZPVSA-N 489.977 5.306 0 40 JKAB O=C(O)c1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1 409244559 FMUHJWDQVNQSKJ-ODLFYWEKSA-N 456.882 5.205 0 40 JKAB CC(C)(C)c1ccc(OCCOc2cccc(-c3nc(O)c4c5c(sc4n3)CCCC5)c2)cc1 409254764 FTSOLMFFWPDXPN-UHFFFAOYSA-N 474.626 6.698 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2cccc(C)c2)cc1 409323782 QLKLGWALVUMTTE-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2C)cc1 409357034 IGZNEMYZJKKCPE-HXUWFJFHSA-N 484.710 6.104 0 40 JKAB O=C(c1cc2ccccc2cc1O)N1CCC[C@@]2(CCCN2c2ncnc3ccccc23)CC1 585100084 FJBADLJMFVZSBW-MUUNZHRXSA-N 452.558 5.154 0 40 JKAB CCCN1CCCCN(C(=O)c2cccc(OC)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643550754 HRIHZVUIEQTHLC-RSXGOPAZSA-N 464.606 5.174 0 40 JKAB COCC(=O)N1CCCCCCCCN(C(=O)c2ccc(-c3nnc(C)o3)cc2)Cc2ccccc21 643554748 YWTWSJMYPDYBLE-UHFFFAOYSA-N 490.604 5.021 0 40 JKAB COc1cccc(CC(=O)N2CCCCCCCCN(C(=O)c3cccc(C)c3)Cc3ccccc32)c1 643589513 VSCKTWYSBZBVJI-UHFFFAOYSA-N 498.667 6.576 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccccc2S1(=O)=O 1889240334 LOEJLWTZPZFUFR-UHFFFAOYSA-N 483.977 5.039 0 40 JKAB CCOC(=O)c1c(NC(=O)Nc2cccc(C(F)(F)F)c2)sc2c1[C@H](C(=O)OCC)CC2 642451 YPNAGIRRTNSBSO-CYBMUJFWSA-N 470.469 5.181 0 40 JKAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4C)c3N2)c1 884014 AEEZTTOLYQOFJS-RTBURBONSA-N 464.875 5.766 0 40 JKAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(Cl)cc4)c3N2)c1 884200 YBBATBPFIQZWDV-OALUTQOASA-N 464.875 5.135 0 40 JKAB COc1ccccc1OCc1nnc(S[C@@H](C)C(=O)Nc2ccc(C)cc2)n1-c1ccccc1 924719 GGBQAGSREOTERY-IBGZPJMESA-N 474.586 5.283 0 40 JKAB O=C(CSc1nnc(-c2cccs2)o1)N1c2ccccc2Sc2ccc(Cl)cc21 928223 ZHXFUIZSLWHCKL-UHFFFAOYSA-N 457.989 6.373 0 40 JKAB CCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCCC2 1306377 NYRRBONEMNLCGH-UHFFFAOYSA-N 452.605 5.072 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cccs2)c1 1333487 AKQYRBODVNYUMY-QHCPKHFHSA-N 468.644 5.651 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccc(-c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 1621437 XWGZJUPZSXWQMX-UHFFFAOYSA-N 494.590 5.506 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2-c2ccccc2)C2(CCCCC2)Cc2ccccc2-3)c(C)c1 1813020 VNUMAKZYLQJJLB-UHFFFAOYSA-N 492.688 7.567 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)cc12 2061266 VJOAZKYEPCMPEG-UHFFFAOYSA-N 491.565 5.570 0 40 JKAB CCCC(=O)N1c2ccc([C@@]3(C)CC(C)(C)N(C(=O)CCC)c4ccccc43)cc2C(C)=CC1(C)C 2099935 RGBWLMXNRQPWBJ-JGCGQSQUSA-N 486.700 7.637 0 40 JKAB biogenic CCCCCCSc1nnc2c(n1)O[C@H](c1sccc1C)N(C(C)=O)c1ccccc1-2 2104526 PNVXPEWEUIYUSD-JOCHJYFZSA-N 454.621 6.025 0 40 JKAB COc1cccc([C@H]2Nc3ccc(C)cc3[C@H](OC(C)=O)C2(C)C)c1OCc1ccccc1Cl 2138604 WMEJQANTKQBKCE-SXOMAYOGSA-N 480.004 7.033 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCSc1ccc(Cl)cc1 2180122 QHHXKRLITWXDPV-QNGOZBTKSA-N 465.958 5.864 0 40 JKAB COc1ccc(-n2c(SCc3ccc(F)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 2212669 ZENCFNNUEQJGFS-UHFFFAOYSA-N 482.602 5.739 0 40 JKAB CCCCCCSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 2214663 DYOXSVITTZQBFN-UHFFFAOYSA-N 478.399 5.722 0 40 JKAB O=C(CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3)c1ccccc1 2248925 WUTPHJIFSSWAHQ-UHFFFAOYSA-N 467.619 6.760 0 40 JKAB O=C(Nc1ccc(Cl)cc1)O[C@@H](CC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2271093 BBRGIPFUROZYAR-HNNXBMFYSA-N 489.997 7.207 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@](C)(CC)OC3 2294474 PBRVACLDPWIOJH-RUZDIDTESA-N 472.676 6.370 0 40 JKAB CCCCc1nc2sc3c(SCC(=O)Nc4ccccc4C)ncnc3c2c2c1CCC2 2321920 OJZLPUQKVAKFJP-UHFFFAOYSA-N 462.644 6.110 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2325361 HAKQLUDXXOWUJI-UHFFFAOYSA-N 487.669 6.199 0 40 JKAB Cc1nn(-c2ccccc2)c(NC(=O)c2cccc(Br)c2)c(-c2ccccc2)c1=O 2362487 GYHUWSGCWNXJCN-UHFFFAOYSA-N 460.331 5.223 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C(N)=O)C1 2417068 YTQHAXCYAIRPOJ-SNVBAGLBSA-N 481.470 6.772 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccc(Cl)cc2)cc1 2450962 UPGPKTJVYRLHLK-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB CCOC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)csc1NC(=O)c1ccc(F)c(F)c1 2679643 CNYCGFDMPUZXSD-UHFFFAOYSA-N 479.504 6.915 0 40 JKAB CC(=O)c1cc(C(C)C)c(OC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)cc1C 2689816 HPSILWHJOGYASO-UHFFFAOYSA-N 492.277 6.404 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3ccccc3C)cc2)sc(C)c1C 2888087 QSKGWYUPASOTGK-KRWDZBQOSA-N 480.586 5.508 0 40 JKAB O=C(CSc1nc(NCc2ccc(Cl)cc2)c2ccccc2n1)NCc1ccccc1Cl 2941456 LKKAVXCXLZSKBG-UHFFFAOYSA-N 483.424 5.957 0 40 JKAB O=C(CSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1)c1ccc(Cl)c(Cl)c1 2948939 SPDJCMWWDPDRHX-UHFFFAOYSA-N 484.364 6.384 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3ccc(Cl)cc3Cl)c3ccccc3n2)cc(OC)c1OC 3212209 DMEFTSUISRYZNB-UHFFFAOYSA-N 483.351 6.487 0 40 JKAB O=C(c1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(Cl)cc1Cl)N1CCc2ccccc2C1 3229434 FLMXTEAQSZAKLG-UHFFFAOYSA-N 495.815 5.646 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3c(-c4ccccc4Cl)noc3C)n2)cc1 3280211 RZKKFIJJRLSXOD-UHFFFAOYSA-N 484.990 5.562 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3ccco3)n2-c2ccccc2)nc2scc(-c3ccccc3)c12 3323659 QKKQUFDQIIASTE-UHFFFAOYSA-N 483.578 5.785 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1ccc(-c2ccccc2)cc1 3346749 QXBNFRIGYYOYPB-JOCHJYFZSA-N 456.567 5.218 0 40 JKAB CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccccc12 3368319 HTPLRHFYIIXVRI-UHFFFAOYSA-N 451.544 5.995 0 40 JKAB COc1cc(NC(=O)[C@@H](C)OC(=O)CSC(c2ccccc2)c2ccccc2)cc(OC)c1 3418172 NHQYKWMAJFUTEC-GOSISDBHSA-N 465.571 5.097 0 40 JKAB CCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)nnc12 3439821 OOUBLJSXNJDGKJ-SFHVURJKSA-N 483.597 5.241 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)ccc1OCc1ccccc1 3628479 XEZKDDUNDSVPMS-MUUNZHRXSA-N 486.593 5.589 0 40 JKAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccccc4OCCCC)c(=O)n3n2)cc1 3651041 NTRGHIYRSVSDQI-CLCOLTQESA-N 477.630 5.504 0 40 JKAB CCCn1c(S(=O)(=O)Cc2ccc(Cl)cc2)nc(-c2ccccc2)c1-c1ccccc1 6198919 OHBPVMSFMPUKHB-UHFFFAOYSA-N 450.991 6.254 0 40 JKAB C=CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C 8382416 GCBRMQBKDTZVIT-XBKIHUKMSA-N 472.666 5.855 0 40 JKAB biogenic,in-vitro O=C(c1ccc(Br)cc1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 8431568 MOHXOZGGMPXPHZ-RKVPQODOSA-N 471.398 6.886 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(-c3cs/c(=N\c4ccccc4)n3C(C)(C)C)cc2)CC1 8440402 OHVLZFFIOFQXMK-LCUIJRPUSA-N 469.676 5.625 0 40 JKAB CCOC(=O)CS[C@H]1NC2=C(C(=O)N1c1ccccc1)C1(CCCCC1)Cc1ccccc12 8743713 SQKHDNAUDCHWND-SANMLTNESA-N 462.615 5.121 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1 8754901 IAHDXDPZPRXXCE-UHFFFAOYSA-N 472.566 5.621 0 40 JKAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccccc3Cl)c2=O)cc1 8756698 ZACGTWUMRRNNHQ-UHFFFAOYSA-N 475.976 5.477 0 40 JKAB CCc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)cc1 8832120 CQAGBKLGDGKLQM-UHFFFAOYSA-N 471.354 7.225 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2C)CC1=O 8871350 NJQFPTQKIGKKEG-QHCPKHFHSA-N 483.612 6.123 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1cnn(-c2nc(-c3ccc(Cl)cc3)cs2)c1C(F)(F)F 8873336 YNMXJFWMXNXEKG-UHFFFAOYSA-N 497.329 6.251 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)sc2c1 8903754 JAPXZCDRBGFYKQ-LLVKDONJSA-N 453.347 5.574 0 40 JKAB CCOc1c(C)cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CC)c2ccccc2O3)cc1C 8961164 MGZOYFWPZFRCJQ-UHFFFAOYSA-N 466.559 5.275 0 40 JKAB O=c1nc(SCc2ccccc2)[nH]c2sc3c(c12)C[C@H](c1ccccc1)S[C@H]3c1ccccc1 9042972 RLGMUXKQZXRUKZ-VWNXMTODSA-N 498.698 7.397 0 40 JKAB Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)c1cn(C)c2ccccc12 9095931 UCNDYVBXCVTUMH-UHFFFAOYSA-N 489.428 5.600 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1ccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 9113388 KQUJKIWBRDEFGU-UHFFFAOYSA-N 477.520 5.730 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(COc4ccc(Cl)cc4)nc3c1[C@H]2c1ccccc1 9192466 FESLFWPJZSRCLC-QFIPXVFZSA-N 456.889 5.348 0 40 JKAB CCC1=NN(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccccc2Cl)c2ccccc21 9210127 GBVKJBCWLSHSFB-RUZDIDTESA-N 460.990 6.241 0 40 JKAB C[C@@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)N1CCC(c2nc3ccccc3s2)CC1 9222185 NMCLCLWUVWXDEA-CABCVRRESA-N 464.660 5.660 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)c1c(ncn3nc(Cc4ccccc4)nc13)O2 9281922 HPSNPUVFJPJBMQ-VWLOTQADSA-N 470.536 5.495 0 40 JKAB c1ccc2c(c1)CCC[C@H]2N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccncc3)=NN12 9292249 XVPXUUXMIRFENY-SXOMAYOGSA-N 450.586 5.495 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5OC)nc4c32)cc1 9303295 YIXKOICGMWSPTK-VWLOTQADSA-N 486.531 6.248 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3Cl)s2)c1 9365321 INSNZVLJXPDBIQ-UHFFFAOYSA-N 497.429 5.210 0 40 JKAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccccc2SCc2ccccc2)C1=O 9387932 SUJISLWXCWAUGL-RUZDIDTESA-N 479.989 5.038 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1OC 9409154 IINHJRVSOVMOGA-LJAQVGFWSA-N 497.595 5.758 0 40 JKAB CCc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3N2)cc1 9435510 DLSFSTAITKHJPP-UNMCSNQZSA-N 454.496 5.699 0 40 JKAB COc1cc(OC)c(-n2c(-c3ccc(Cl)cc3)nc3nc4ccccc4nc32)cc1Cl 9461996 TUPQVOPKIOFBSX-UHFFFAOYSA-N 451.313 5.960 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(F)c(Cl)c2)c1 9465675 LELCWSVWRJEBQE-UHFFFAOYSA-N 467.349 5.206 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)s1 9507797 ZBRUEYZJWIOYQV-UHFFFAOYSA-N 455.392 5.718 0 40 JKAB Cc1ccc(CNC(=O)CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccccc3)n(C)c3ccccc23)o1 9526130 YMKSTGYTPRZPLK-PMERELPUSA-N 489.575 5.608 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1ccc(-c2ccccc2)cc1 9631473 MVLOUCLKWZDWQN-UHFFFAOYSA-N 460.574 5.169 0 40 JKAB COc1ccc(CCNC(=O)N(C)Cc2ccc(-c3ccc(Br)cc3)o2)cc1OC 9684123 MWXSCXWJDUWGJA-UHFFFAOYSA-N 473.367 5.110 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1 9712207 OMOCLEBXKMODIV-QHCPKHFHSA-N 458.562 5.815 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)nc3c2Cc2ccccc2O3)c1C 9859618 OXJNQDRAWOMLBQ-UHFFFAOYSA-N 488.012 6.841 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)C(c4ccccc4)c4ccccc4)c3)nn12 10010279 YYFKEBUFDDPFOO-UHFFFAOYSA-N 469.570 5.194 0 40 JKAB CCCCCCc1cc2c3c(c(=O)oc2cc1OCC(=O)c1ccc(Cl)cc1)CCCC3 10013980 FBEVCLKSHIWMAS-UHFFFAOYSA-N 452.978 6.710 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc(-c2ccccc2)cc1 10059151 HGQGIQSAMGXWCK-GDLZYMKVSA-N 467.952 6.014 0 40 JKAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 10434096 XRZVEGLZZHTCNL-KRWDZBQOSA-N 458.967 5.234 0 40 JKAB CSc1nc2ccc3nc(NC(=O)COc4ccc(Cl)cc4Cl)sc3c2s1 11852825 GUFFVDLSWQABOV-UHFFFAOYSA-N 456.401 5.952 0 40 JKAB CCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1OC 12192982 LLEDRKCZGGVLKU-ABYGYWHVSA-N 472.585 6.515 0 40 JKAB CCOC(=O)c1c(NC(=O)C(=O)c2c(-c3ccccc3)[nH]c3ccccc23)sc2c1CCCC2 12413830 WKNZUHYWEDLUMI-UHFFFAOYSA-N 472.566 5.773 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)o1 12475928 RVLNJSBWGUYYJD-LJAQVGFWSA-N 483.612 5.831 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)c1OC 12476508 RYXRLYYFRGIFNV-VWLOTQADSA-N 496.629 5.120 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1ccsc1)c1cccc(Cl)c1 12482869 NDUVAMRNKHSFMO-RUZDIDTESA-N 485.024 6.307 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)Nc1ccccc1-c1ccccc1 12492873 DMUYGCDCOIYOEM-UHFFFAOYSA-N 476.605 6.391 0 40 JKAB Clc1ccc2nc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3Cl)nc(-c3ccccc3)c2c1 12564140 KNOHXCCPOVFBJH-HHHXNRCGSA-N 495.413 7.959 0 40 JKAB O=C(CCN1c2ccccc2Sc2ccccc21)Nc1ccccc1-c1nc2ccccc2[nH]1 12658107 DOJYYWZPWJATOD-UHFFFAOYSA-N 462.578 6.861 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1 13024971 ZAPWTIZVUHOSBG-QHCPKHFHSA-N 452.938 5.389 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2Cl)c1 13025842 QJVVNRHIPKZWDN-QHCPKHFHSA-N 452.938 5.389 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@@H](C)c4cccc5ccccc45)c23)C1 13031794 WULGPWNECRHHSW-OALUTQOASA-N 472.658 5.975 0 40 JKAB C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 13072238 AUVJGZRNNXMLKB-LLVKDONJSA-N 481.824 5.275 0 40 JKAB CCCCc1ccc(Nc2nnc(S[C@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)s2)cc1 13095467 XQFRRSNSCYJZAK-CQSZACIVSA-N 471.677 6.392 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2C)sc(C)c1-c1ccccc1 13096255 VPQZPVWVCUXVMK-UHFFFAOYSA-N 482.587 5.020 0 40 JKAB Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 13133763 AJJGCAKLDYZXOE-UHFFFAOYSA-N 460.939 5.152 0 40 JKAB COc1ccc(NC(=O)N[C@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)cc1OC 13365544 GLOFQLSSBXQJLT-OAQYLSRUSA-N 464.909 5.318 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)c1cccs1 13497313 YYJMPTOSWMGOQY-JOCHJYFZSA-N 473.063 6.296 0 40 JKAB Cc1cc(C)c(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c(C)c1 13497803 VWPYEUJOQMHXKS-AREMUKBSSA-N 461.631 5.444 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(C(C)=O)c2)cc1 13502370 AKUWBLMGKZJVFN-MUUNZHRXSA-N 499.611 5.520 0 40 JKAB COc1cc(OC)cc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccoc2C)c2ccccc2)c1 13503539 PRLOMGHZDJUWQP-AREMUKBSSA-N 476.573 5.442 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)n2)c(OC)c1 14244687 IGQROOPYFGKCKL-UHFFFAOYSA-N 499.643 5.213 0 40 JKAB C[C@H](OC(=O)c1ccccc1SCc1cscn1)C(=O)Nc1ccc(OC(F)(F)F)cc1 14255439 LPVRUDWWNRXGBL-ZDUSSCGKSA-N 482.505 5.518 0 40 JKAB Cc1cc(C)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c(C)c1 14269790 OZXAWOBLMQLRGY-RMKNXTFCSA-N 459.398 6.705 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)cc3)oc2c1 14270614 VKEYPNJUZBACOG-UHFFFAOYSA-N 459.571 5.965 0 40 JKAB COc1cc2sc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3Cl)nc2cc1Cl 14270850 GSAKUBBSIISFBA-HWKANZROSA-N 472.806 5.792 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=O)COc4ccc(C5CCCCC5)cc4)ccc3Cl)nc2c1 14277840 COQRYMYAUPBXLN-UHFFFAOYSA-N 489.015 7.830 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 14412202 PPGDUSYANNJEOD-UHFFFAOYSA-N 450.604 5.480 0 40 JKAB CCc1ccc2c(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)cc(=O)oc2c1 15613859 VBKNUKONVQOTBE-KRWDZBQOSA-N 453.589 5.147 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1 16450853 OAMRSGUFWKPJAN-JOBJLJCHSA-N 471.988 5.354 0 40 JKAB CCOc1ccccc1[C@@H]1N(c2ccc(Cl)cc2)N=C(C(C)=O)N1c1ccc(Br)cc1 16693433 FJWQSKWVTBBWCT-DEOSSOPVSA-N 498.808 6.429 0 40 JKAB CCc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Br)cc4)nccn3n2)cc1 16841631 USOZZHDNQUJNQW-UHFFFAOYSA-N 467.392 5.452 0 40 JKAB C[C@H](NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1)c1ccc(Cl)cc1Cl 16912258 BKZWFLMQDOXWBM-INIZCTEOSA-N 455.385 5.876 0 40 JKAB COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(Cl)cc23)Cc2ccco2)cc1 16977194 FLMAIWUZRVNWFP-UHFFFAOYSA-N 453.995 6.173 0 40 JKAB O=C1[C@H](Oc2ccccc2)[C@@]2(c3ccc(Cl)cc3)C[C@H](c3ccccc3)Sc3ccccc3N12 17154327 KPDZTXCMPSRVNH-XQFUHLNNSA-N 484.020 7.267 0 40 JKAB C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 20061210 BBTNBTNCQALFQJ-KRWDZBQOSA-N 497.041 6.413 0 40 JKAB COc1ccc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1-c1ccc(CO)o1 20140058 GTRIJDUIRVJKFC-UHFFFAOYSA-N 458.297 6.267 0 40 JKAB CCOC(=O)c1ccc(NC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)cc1 20168956 NDVBBJRMWHAKMQ-NRFANRHFSA-N 476.920 5.478 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)CC1 20528639 GGPQURXXYRFQOW-UHFFFAOYSA-N 468.812 5.594 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)nnc2c1-c1ccc(F)cc1 20672726 WKRADNCQJBAARR-UHFFFAOYSA-N 467.504 5.846 0 40 JKAB O=C(Nc1ccc(-c2nc3cnccc3o2)c(O)c1)c1sc2cc(Cl)ccc2c1Cl 20718316 WDJCQNCXZRZIGF-UHFFFAOYSA-N 456.310 6.369 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 21123844 CNESIZQSNYICEY-CIOPSUNISA-N 497.639 5.580 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 21124752 FLQJOPNKTYKPAQ-CAOOACKPSA-N 469.585 5.088 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2ccccc2SCc2cccs2)N2CCCC2)cc1 21912005 UDXVZXXDPQLVHJ-HSZRJFAPSA-N 452.645 5.616 0 40 JKAB Oc1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2cc(C(F)(F)F)ccc12 22030228 JQGPOIBJWPRIOI-UHFFFAOYSA-N 478.518 5.261 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 22143975 QKCYBHZTRQYOQA-UHFFFAOYSA-N 480.387 5.187 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2ccc(C)cc2C)cc1 22275434 LAQQDIZHKWLJRO-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 22532035 ANEMBQSJUQWWJQ-QHCPKHFHSA-N 472.994 5.554 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc(Cl)cc(Cl)c3OC)cc2s1 22757773 RFSGFUDZXAMGOL-UHFFFAOYSA-N 497.429 5.477 0 40 JKAB COc1ccc2sc(N(C[C@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)nc2c1 22889387 SEGIIYDXPUFJRH-HSZRJFAPSA-N 472.610 6.039 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)C3=NN(c4ccccc4)[C@@H](c4ccccc4)C3)n2)cc1 24979595 HSJSIAWLALEJEI-AREMUKBSSA-N 495.608 5.392 0 40 JKAB CCc1ccc([C@H]2C(c3nc4ccccc4s3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 27021721 BJXOFMKGUZUORG-IBGZPJMESA-N 491.594 5.467 0 40 JKAB CCCCOc1ccc(NC(=O)c2oc3ccc(Br)cc3c2C)c2cccnc12 32622563 AHDQHUIKUPRUJH-UHFFFAOYSA-N 453.336 6.483 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1c(-c2ccccc2)csc1C(=O)Nc1ccccc1 32984541 NRQIOIYGUSFQSD-UHFFFAOYSA-N 466.559 5.632 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccc(C)cc4)cc3s2)cc1 33018452 SVTPYUOGPKCYCL-UHFFFAOYSA-N 478.599 5.988 0 40 JKAB COc1cc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)cc(Br)c1O 33039500 ZVYRCHHCMYGOJC-YBFXNURJSA-N 464.315 5.199 0 40 JKAB COc1cc(OC)c(-n2nnc(-c3nsc(Nc4ccc(C)c(C)c4)n3)c2C)cc1Cl 33302170 AKNGMMSWIIHIAE-UHFFFAOYSA-N 456.959 5.125 0 40 JKAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4ccc(F)cc4Cl)CC3)ncn2)cc1 33311997 QXCARBRQMZTJLG-UHFFFAOYSA-N 468.960 5.157 0 40 JKAB O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1cc(Cl)ccc1Cl 33616295 DRQMIMJNZSGKKJ-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB CCOC(=O)c1cc(OC(=O)c2ccc(OCc3ccccc3)cc2)n(-c2ccc(Cl)cc2)n1 33680264 MEYHSHGBYZXYMB-UHFFFAOYSA-N 476.916 5.501 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H](C(C)(C)C(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CC[C@]12C 33706473 IEDYCIDJMALOQO-RLXNTXKSSA-N 476.742 7.899 0 40 JKAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S 35039294 ZOJFVXFKAOCAQZ-JZQBQCRLSA-N 476.019 5.764 0 40 JKAB Cn1nc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1NC(=O)c1ccccc1C(F)(F)F 35683170 RAFSIOAFTALJHE-UHFFFAOYSA-N 472.448 5.210 0 40 JKAB Cc1ccccc1NC(=O)Cn1nc(-c2ccc(Cl)cc2)c(Cl)c1-c1ccc(Cl)cc1 36611538 FFMRGSDVKSTTDO-UHFFFAOYSA-N 470.787 7.124 0 40 JKAB O=C(COC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21)Nc1ccccc1-c1ccccc1 39622570 GHJFEHMTFQMYIN-JWQCQUIFSA-N 482.580 5.231 0 40 JKAB CC(=O)c1cccc(Nc2nc(-c3sc(NC(=O)C[C@@H]4CCCCO4)nc3C)cs2)c1 40556447 XXLZWIIGVFIIOR-KRWDZBQOSA-N 456.593 5.419 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c(C)c1 44880197 YWXJEXYKPDOPDY-GOSISDBHSA-N 456.995 5.557 0 40 JKAB O=C(Nc1ccc(C2=Nn3c(nnc3-c3ccc(Cl)cc3Cl)SC2)cc1)c1ccco1 48303092 ROASMIRHBCHFCT-UHFFFAOYSA-N 470.341 5.455 0 40 JKAB COc1ccc(F)cc1CN1CCN(c2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)CC1 54306881 JUAYGUDYTRINTQ-UHFFFAOYSA-N 479.987 5.136 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57641989 XBNNDNIGELJKQY-DEOSSOPVSA-N 490.627 5.569 0 40 JKAB C[C@H]1C[C@H](C)CN(c2nnc(SCCCc3nc4ccccc4o3)n2Cc2ccco2)C1 58166598 CGFGPGNJVDZNPP-ROUUACIJSA-N 451.596 5.268 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)cc1 58736080 BVXLOLOGAZRTRE-UHFFFAOYSA-N 470.495 5.503 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)Nc1ccc(Cl)cc1F 67217522 CTBGSXCMDBQLQC-UHFFFAOYSA-N 480.011 5.286 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3ccc(F)cc3Cl)nc3ccsc3c2=O)ccc1F 67673717 PHNXQEODYJEYAP-UHFFFAOYSA-N 477.945 5.418 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@@H](c2nc(Nc3cccc(C(F)(F)F)c3)cc(-c3ccncc3)n2)C1 72341350 ZKUYDTYHHBDQMV-QGZVFWFLSA-N 485.510 6.025 0 40 JKAB CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(C(C)(C)C)cc1 94992814 YKNJBBHAFUOKTL-QHCPKHFHSA-N 477.605 5.223 0 40 JKAB O=C(COc1ccccc1F)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 96398741 ULKXRSJKCPLQCM-ZDMAWHQDSA-N 476.498 6.306 0 40 JKAB CCOc1cc([C@H]2C3=C(O)C[C@@H](c4ccc(OC)cc4)CC3=Nc3ccccc3N2C=O)ccc1O 100980347 CJNBUSXRHFPDAW-WRONEBCDSA-N 484.552 5.979 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@@H]1c1ccncc1 102646222 CTHGSJFTACRCNV-MNNSJKJDSA-N 465.597 6.949 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc4ccccc34)C2=O)cc1 102706835 ROOIBETVYZGEJE-GMQQYTKMSA-N 464.521 5.290 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103062740 FOUZHOVKULBYCM-LHWDRQQYSA-N 481.065 5.680 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1ccccc1F 107875026 LXWZNCDXBNLHMI-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1 108059154 QAFDETUGHXOABP-UUYOSTAYSA-N 479.510 5.110 0 40 JKAB CCCC[Sn](CCCC)(CCCC)Oc1cc(Cl)c(Cl)cc1Cl 196000924 FJUXTGREXZMJIU-UHFFFAOYSA-M 486.499 8.371 0 40 JKAB Cc1c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c2ccccc2n1Cc1ccccc1Cl 205707591 ZKOZICGGYBMIPP-WSDLNYQXSA-N 482.989 5.639 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1O[C@H](C)CC 214871161 YEADYDHJANBDOI-OAKZWBAKSA-N 461.583 6.652 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 222819676 RXMZTYLCRYJVKU-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB O=C(NCc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 222861326 CJGPNMUNEUZLBA-IBGZPJMESA-N 491.440 5.005 0 40 JKAB C[C@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222949559 RMOIKGWIVOEKBN-INIZCTEOSA-N 483.461 5.296 0 40 JKAB C[C@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCCC2 222981943 HHSPJBBWBJXXGS-DEOSSOPVSA-N 466.669 6.511 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 223235913 DHOXSBAQBIGDAL-LJQANCHMSA-N 459.030 5.350 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 223297558 LVJBAMGYMHUQJR-RBJSKKJNSA-N 486.656 5.545 0 40 JKAB CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223405014 WDXLRYGWYBHGKQ-QHCPKHFHSA-N 475.803 6.053 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n(-c2ccccc2)c1C 223405258 ZYXNCHKKDFDDRW-SVBPBHIXSA-N 452.627 5.970 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223412026 UFHPFKIGXXHPKQ-RRPNLBNLSA-N 483.641 5.125 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1NC(=O)C(C)C 223579611 XPAXLYZLXGCQFE-UHFFFAOYSA-N 486.684 6.096 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 223691647 FKMPMAGUXDOOPE-LJAQVGFWSA-N 470.657 6.241 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(C)cc2)o1 223718997 UPBFTRXENFRVJT-PKTZIBPZSA-N 467.616 5.060 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 223759044 YYHGLFJARGGGTR-UHFFFAOYSA-N 451.032 5.251 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 223827104 BTCIKXBHWVGLLG-DQEYMECFSA-N 458.562 5.587 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223909517 PCNGLHCXOZBQNM-MRXNPFEDSA-N 465.421 5.223 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1C 223925510 DEMYSSZSFGFQPM-GOSISDBHSA-N 477.432 5.465 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccccc1 224023324 WXSZUXPJQSSPAN-AREMUKBSSA-N 460.643 5.253 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1C 224281644 ASUAPGURKQTENI-LOSJGSFVSA-N 469.566 5.834 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224473972 DIAXOSUYCZFUTD-LOSJGSFVSA-N 475.017 6.102 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(C)c1 224490225 DPYVFLYQBNMZQE-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccc(Cl)cc1 224499897 HIOGTFLJSGTPDM-UHFFFAOYSA-N 485.194 7.530 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 224616628 CEQIXDRMXQISLB-GOTSBHOMSA-N 492.398 5.987 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 224814494 YPLZAKRXONHQLK-SFHVURJKSA-N 461.433 5.792 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)c(OC)c1 224818621 WQXNPFAKFSICJF-JWQCQUIFSA-N 457.555 5.536 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)c1 224832907 YFWSQNXCHGZXEN-LOSJGSFVSA-N 491.016 5.720 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 224840835 IRLXLCQLBPUBFC-HXUWFJFHSA-N 456.627 5.315 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 225040810 WTPRTEZAPCCOQO-DLBZAZTESA-N 495.845 5.122 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225128439 AZPSTQPUWFIAQC-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1C 225149490 DBNULOLHEZNHMN-CLJLJLNGSA-N 482.613 5.101 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)cc1C 225164485 ANPLTBFTLHOYEO-SVBPBHIXSA-N 487.673 6.222 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 225275661 CPWIMBSOKDMPSI-QHCPKHFHSA-N 477.432 5.629 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 225342998 GERZPMHWWYALGH-VWLOTQADSA-N 480.630 5.083 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 225361896 WKHXGDLJXAJRFW-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccnc2)N1c1ccc(OC2CCCC2)cc1 225362145 NACCMETXPXMXQK-KAYWLYCHSA-N 481.625 5.766 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 225432979 RXFNAKUHNVVGGD-AREMUKBSSA-N 493.047 5.584 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 225568484 OYWBYGWXSKHGRK-NDEPHWFRSA-N 456.630 5.437 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)c1 225645390 LNLXUASQYXBHGC-GOSISDBHSA-N 465.421 5.239 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2)o1 225693671 QMJNVXPYJCIXDE-RRPNLBNLSA-N 482.609 5.651 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225758063 KHCPAZATGPLUQO-NDEPHWFRSA-N 456.630 5.258 0 40 JKAB CC(C)Oc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(Cl)cc3F)CC2)c2ccccc12 225928765 IPRDIGOCWXPOIB-UHFFFAOYSA-N 490.984 5.010 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)Cc2ccccc2)c1 225937355 YCIDTAOJNRVPGJ-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB COc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)c3cccc(C)c3OC)c1)O[C@@H]1CCCC[C@@H]21 245226508 ZVCZEKJNLGZTLU-NWKHUOOYSA-N 487.596 6.419 0 40 JKAB O=C1[C@H]2[C@@H](c3ccccc3)CC[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 253569169 MARMYPJJDQYSAR-NVPYSNMXSA-N 460.371 5.916 0 40 JKAB CCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 254519734 OWNHVLJNXHRURU-XXJXAVLGSA-N 457.743 8.143 0 40 JKAB COc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 260715012 LJJCBCYIABJRED-QGZVFWFLSA-N 474.074 5.316 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1NC(=O)c1ccccc1F 408557356 MGRXQXDMHQLVTI-UHFFFAOYSA-N 456.539 5.203 0 40 JKAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(Br)cc1C 408596773 UMIDCCMDDVNACQ-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(Cl)cc1C(F)(F)F 408616470 GQSXZUVENHBOFH-UHFFFAOYSA-N 482.911 5.577 0 40 JKAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1ccc(C(C)C)cc1 408625677 TZDFETJMWUKGPT-UHFFFAOYSA-N 478.614 5.277 0 40 JKAB CCOc1cc(/C=C(\Sc2n[nH]c(CC)n2)C(=O)O)ccc1OCc1cccc2ccccc12 408632579 RNVPSCUOJIRPKS-HAHDFKILSA-N 475.570 5.716 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)sc2n1 408636459 QMVAARUXFHZCCK-UHFFFAOYSA-N 486.972 6.328 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c(C)c1 408648299 XBPYDHLZYFKVPM-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)Nc1ccc(Cl)c(Cl)c1 408660097 KUWUXXIIDOKLGT-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C(C)C)c(C)c2)cc1 408675316 VKRJUCNCAWBTEP-UHFFFAOYSA-N 482.602 5.254 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)c(C)c1 408695141 QMZHZQOZHJEDPV-SFHVURJKSA-N 472.994 5.472 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(Cl)c2C)nc1-c1ccc(Br)cc1 408698232 MNEBZMBBGUZGLR-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]23)cc1 408732946 UPTGQRXBWZAYHJ-XDWXJERXSA-N 499.950 5.179 0 40 JKAB COc1ccc(CSc2nc3ccc(NC(=O)[C@@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)cc1 408750544 OQKDAFKCEXEWJU-PBFVBANWSA-N 466.584 5.059 0 40 JKAB O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N(Cc1ccccc1)Cc1ccccc1 408771747 CGVASMUUUXKXEX-UHFFFAOYSA-N 458.026 7.475 0 40 JKAB O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1cc(Br)ccc1OC(=O)c1ccco1 408839206 OTGDVXNASGXNIZ-DWRJGLHPSA-N 464.271 5.271 0 40 JKAB CCOc1ccc(/C=C2\N=C(c3sc4cc(Cl)cc(Cl)c4c3Cl)OC2=O)cc1 408973253 XWRMFUYCXWKGEA-AUWJEWJLSA-N 452.746 6.605 0 40 JKAB S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)Nc1cccc2ccccc12 408981087 YYRGRBAVTCPSIG-UHFFFAOYSA-N 484.588 6.716 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Br)cc3C)o2)cc1C 409014086 LYPYAMHSRZFHLR-UHFFFAOYSA-N 490.423 5.364 0 40 JKAB Cc1cccc(NCc2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)c1 409109387 CSFFHGKFEPFVIU-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)c2ccccc21 409113198 HBOBUXITBLFQGS-BKUYFWCQSA-N 496.376 6.473 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)c2ccccc21 409122047 YIKBRQGJMNTYFD-NDENLUEZSA-N 472.799 7.523 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3Sc3ccccc3)C2=O)cc1 409236359 FGAGMVBMAQILAC-JCMHNJIXSA-N 476.579 5.521 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(Cl)cc1Cl 409351331 SNYFLBNEHWDEMU-UHFFFAOYSA-N 490.185 5.421 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1OC 409357460 IIDQHGXWYPUCJY-JAIQZWGSSA-N 474.966 5.121 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 409390653 UUEPUAOXLLGHJL-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 628365 YGFKDHVHZBBMIG-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NC[C@H]1CCCO1)c1ccc(Cl)cc1Cl 644208 GYMAOHUYNDXVIG-GFCCVEGCSA-N 462.160 5.461 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c(OC)c1 672971 GVCYBLBTULYXFA-UHFFFAOYSA-N 463.331 5.934 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1 905092 UMRVVYDZWVTBEZ-GOSISDBHSA-N 473.577 5.088 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2Cc2ccccc2)c1 916275 LFPOMNXXYICSNC-UHFFFAOYSA-N 486.597 5.147 0 40 JKAB Cc1cc(C)nc(SC2=C(Nc3cccc(Cl)c3C)C(=O)N(Cc3ccccc3)C2=O)n1 959897 UJNGWNJTQYNXKM-UHFFFAOYSA-N 464.978 5.040 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)c3cccc(OC)c3)c3cccc(Cl)c3n2)cc1 992747 LFZNBYWVSOBACH-UHFFFAOYSA-N 461.901 5.612 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1c2ccccc2Sc2ccccc21 1332889 CEROJOAFRDSHSF-UHFFFAOYSA-N 456.552 6.140 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2 1382739 FVCIXEQGIGKTQS-DEOSSOPVSA-N 480.948 5.151 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2c1cc(NS(=O)(=O)c1ccccc1)c1ccccc12 1405355 PJKPENUAVCBHSN-UHFFFAOYSA-N 471.534 6.231 0 40 JKAB Nc1nc(SCc2ccccc2Cl)c(-c2ccccc2)c(SCc2ccccc2Cl)n1 1677176 QEEUKGYSFPOHCY-UHFFFAOYSA-N 484.477 7.617 0 40 JKAB CC1(C)Cc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)CS1 1820862 WOIRLRMNXMMSBX-UHFFFAOYSA-N 497.667 5.017 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3ccc(Br)cc3)c3cc(C)cc(C)c3n2)c1 2079757 FXZXOJYVYSITHN-UHFFFAOYSA-N 461.359 6.542 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2c1CCCCC2 2084959 MMVZRVHDWWTJDD-UHFFFAOYSA-N 475.607 5.642 0 40 JKAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1cc(Cl)c(Cl)cc1Cl 2096191 UBKVMSSAMCXEBD-UHFFFAOYSA-N 474.727 6.438 0 40 JKAB biogenic COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 2245079 IZTZYBZRKBGMES-DNQXCXABSA-N 489.000 5.844 0 40 JKAB O=C(OCC(=O)c1ccc(Cl)cc1)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1 2272199 DEFAOJKCEMJKCL-STZFKDTASA-N 498.760 5.300 0 40 JKAB CC1(C)C(=O)[C@](C)(Cc2ccc(Br)cc2)C(=O)O[C@H]1c1ccc(Br)cc1 2312662 MIQOXYZDVDPVMC-UWJYYQICSA-N 480.196 5.654 0 40 JKAB CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccccc3)c(N)c2c1-c1ccc(Cl)cc1 2396255 JYRHRQCXFKDMSN-UHFFFAOYSA-N 465.962 5.936 0 40 JKAB O=C(NC1CCCCC1)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccc(F)cc4)cn13)CCCC2 2422775 DESOGRYAULBSLF-UHFFFAOYSA-N 473.567 6.752 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)cc1OC 2427315 FWPCXWZLCWHULL-VWLOTQADSA-N 489.955 5.560 0 40 JKAB Cc1cccc(C)c1NC(=O)CCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 2617886 KZDFZKRGIAEISL-UHFFFAOYSA-N 479.552 5.792 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](Sc1ccc2c(c1)OCCO2)c1ccccc1 2651764 CVCSCLUWQHRNRI-NRFANRHFSA-N 479.907 6.602 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3c2=O)cc1OC 2667598 YCEBNYBAZRFBCW-UHFFFAOYSA-N 471.336 6.671 0 40 JKAB biogenic Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2ccccc2O3)c1 2693276 HYBUMUOIOHZPIU-UHFFFAOYSA-N 471.557 6.327 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OC 2703345 XKVHGKJGCKIHGL-OAQYLSRUSA-N 462.527 5.187 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2cccc(C)c2)nc2c(oc3ccccc32)c1=O 2712941 VARBFVVMYSSBFV-UHFFFAOYSA-N 485.565 5.239 0 40 JKAB FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c(NCc4cccc(Cl)c4)ncnc32)c1 2714162 GTVLYVVQNVUJNM-UHFFFAOYSA-N 478.905 7.372 0 40 JKAB Cc1cccc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)c1C 2722296 SWDBUBRJIWZQEH-UHFFFAOYSA-N 466.990 5.372 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)sc2c1CCC2 2739903 KJQRKTHVWPUWGZ-UHFFFAOYSA-N 456.567 6.108 0 40 JKAB Cc1nc(NC(=O)c2ccc(OCc3ccccc3)cc2)sc1Cc1ccc2c(c1)OCO2 3208151 HBFVOBPSGOSNPJ-UHFFFAOYSA-N 458.539 5.602 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cccnc1 3293638 VLRADVUXHIOYTK-UHFFFAOYSA-N 496.011 5.977 0 40 JKAB CCc1cccc(CC)c1-n1c(S[C@H]2CCCCC2=O)nnc1-c1ccc(Cl)cc1Cl 3295013 OPCXTHFQHQDCRC-NRFANRHFSA-N 474.457 6.970 0 40 JKAB COc1ccc(CC(=O)OCc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)cc1OC 3357634 QUSGFOLQVOVDNQ-RUZDIDTESA-N 499.357 5.360 0 40 JKAB COc1ccc(NC(C)=O)cc1N[C@H](C)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 3406433 ZLEKBBOBSLDPPV-MRXNPFEDSA-N 474.586 5.678 0 40 JKAB Cc1ccc(COc2ccc(/C=C3\NC(=S)N(C4CCCCC4)C3=O)cc2Br)cc1 3662885 ZLRLLEKZJQNGQW-STZFKDTASA-N 485.447 5.727 0 40 JKAB C[C@H]([C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)[C@H]1OC(C)(C)[C@@H](O)[C@H]1O 3978153 QVEUBDDZMCFHNJ-BZXSMNKYSA-N 472.710 5.696 0 40 JKAB biogenic CCC[C@H](C)c1ccc(OP(=O)(C[C@@H](C)CC(C)(C)C)Oc2ccc([C@H](C)CCC)cc2)cc1 4777489 NZQNNXDFDGDRJS-YGWQFLGNSA-N 486.677 10.217 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccc(C)cc3C)C3CCCCC3)cc2c1 6090224 XBYSZYSBTQSUQR-UHFFFAOYSA-N 463.647 6.075 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cc3cc(CC)ccc3[nH]c2=O)C2CCCCC2)cc1 6134997 RXYKAJHRHPLTPP-UHFFFAOYSA-N 463.647 6.021 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nnn(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(=O)c23)C1 6166759 SGZNWVCBJKNTIC-NSHDSACASA-N 498.958 5.315 0 40 JKAB CCOC(=O)CSc1nc(C)nc2c1sc1nc3c(c(-c4ccc(OC)cc4)c12)CCC3 8450781 MAGLZWYPXVAVGY-UHFFFAOYSA-N 465.600 5.367 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)Cc2cccc3ccccc23)c1 8452498 SSFLULOTNPRMSX-UHFFFAOYSA-N 458.945 6.325 0 40 JKAB CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@H]1c1ccc(F)cc1 8717305 SSZKANKKJUWDJM-IBGZPJMESA-N 458.946 5.215 0 40 JKAB CCc1ccc(OCCCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1 8754771 JRIGAIFRUAKSJC-RUZDIDTESA-N 467.613 5.974 0 40 JKAB Cc1cc(C)cc(NC(=O)COc2cccc3ccc(N4CCC(Cc5ccccc5)CC4)nc23)c1 8769480 NXGUFBASTNXUHX-UHFFFAOYSA-N 479.624 6.328 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3cccc(C)c3)CC2=O)cc1 8871469 FDQGHUUPNJDUIS-HSZRJFAPSA-N 453.586 6.033 0 40 JKAB Cc1c(CCC(=O)NCCc2c[nH]cn2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 9060041 ZAIREHRJGHGEGU-UHFFFAOYSA-N 475.932 5.183 0 40 JKAB CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 9064618 FSSODAJVSMNNGB-LBPRGKRZSA-N 463.386 6.599 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)cc1 9158709 LGROBJWQAYEQDI-DEOSSOPVSA-N 456.505 6.239 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)c1cccc(OC)c1OC)CC2 9391362 GQPHSVKUBMCWIA-XMMPIXPASA-N 491.584 5.156 0 40 JKAB Cc1nc2c(ccc3nc(NC(=O)c4cc(-c5ccccc5)nc5ccccc45)sc32)s1 9404289 BDHJVGSJTATHET-UHFFFAOYSA-N 452.564 6.682 0 40 JKAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cccnc1 9464596 HICFJJLCRLKPRH-HNAYVOBHSA-N 471.424 5.829 0 40 JKAB CCc1ccc2c(CC(=O)Nc3ccc(OC)c(S(=O)(=O)Nc4ccccc4Cl)c3)coc2c1 9492347 ARLYVADSFLKLDN-UHFFFAOYSA-N 498.988 5.639 0 40 JKAB COc1ccc(-c2cn(-c3ccc(C)cc3)c(SCC(=O)Nc3cc(F)ccc3F)n2)cc1OC 9512870 JTJUNWNCHWUJGO-UHFFFAOYSA-N 495.551 5.874 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCC[C@@H]4CCCC[C@@H]43)nnc2-c2ccncc2)cc1C 9550145 GFDYVLPWSAUZKC-REWPJTCUSA-N 461.635 5.219 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCc4ccc(Cl)cc4Cl)nn3)s2)c1 9578033 HKKQMNOXQSMJFT-UHFFFAOYSA-N 474.438 7.183 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2OC)cc1 9645658 AEJOJHSSXBBZEB-UHFFFAOYSA-N 478.599 5.328 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nnc(-c3cccs3)n2C2CC2)cs1 9647149 ZHNUCKLIKTXRQK-UHFFFAOYSA-N 481.672 6.392 0 40 JKAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1-c1ccccc1 9715947 XIQHVOUFPYOWJA-UHFFFAOYSA-N 464.978 5.445 0 40 JKAB Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1 9730761 KKHWLWCZENNNQO-XKZIYDEJSA-N 497.403 5.530 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)on1 9869174 ZZHOAFTUHKBASH-UHFFFAOYSA-N 465.554 5.014 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)c1ccc2ccccc2c1 9952313 BHLDRCLQXXSHMO-JKSUJKDBSA-N 451.523 5.471 0 40 JKAB C[C@H]1CCCC[C@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(c1ccccc1)c1ccccc1 10000242 PMODQHHAYZYZTK-JWMKGCOUSA-N 493.651 5.722 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CC(=O)Nc1ccc(Oc2ccccc2)cc1 10060164 WZNKSCQVDQZBED-SSEXGKCCSA-N 487.559 6.453 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2)cc1 10328104 KXSOSHLPGHGTKI-UHFFFAOYSA-N 480.630 5.755 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2oc3cc(C)c(Cl)cc3c2C)N2CCCCCC2)cc1 11916630 MDVINCJRPZXKAQ-HSZRJFAPSA-N 454.998 6.059 0 40 JKAB COc1ccc(C(=O)Nc2ccc(-n3nc(-c4ccccc4)cc3C(F)(F)F)cc2)cc1OC 12371207 MFIGTNXQZOVZAZ-UHFFFAOYSA-N 467.447 5.828 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@H]3Nc4ccccc4C(c4ccccc4)(c4ccccc4)O3)o2)cc1 12376054 LQOKMAUCRRJKHW-LJAQVGFWSA-N 473.528 7.078 0 40 JKAB COc1ccccc1CN(C(=O)Cc1c[nH]c2ccccc12)[C@@H](C(=O)NC1CCCCC1)c1ccco1 12475842 MHISXNQVUDVGMD-GDLZYMKVSA-N 499.611 5.531 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCO3)cc1 12476085 JIJZMAHXWWZTGX-MHZLTWQESA-N 490.625 5.551 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 12476198 DRPBEZUQRPLVBT-SANMLTNESA-N 480.630 5.501 0 40 JKAB CCOC(=O)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 12479612 DIXHKCWKYAMLOX-QHCPKHFHSA-N 480.586 5.355 0 40 JKAB CCOc1ccc(C(=O)O[C@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)cc1OCC 12566593 JYNHYTMPKMPDQJ-VWLOTQADSA-N 463.530 5.338 0 40 JKAB CCCCC(=O)Nc1cc(OCC)c(NC(=O)c2ccc(Br)cc2)cc1OCC 12641255 BOQMBFDHFODPGN-UHFFFAOYSA-N 463.372 5.628 0 40 JKAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C 12643094 LXMDVDJGPBXAQO-QFIPXVFZSA-N 499.961 5.681 0 40 JKAB C[C@H](Sc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)C(=O)N(C)c1ccccc1 12737959 GZUOJQPVJLRMKL-INIZCTEOSA-N 494.414 5.292 0 40 JKAB CCSc1nnc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)s1 12824171 OPTRROBRZDBEES-UHFFFAOYSA-N 452.561 5.135 0 40 JKAB O=C(N[C@@H](COC(=O)c1cccc(Cl)c1)Cc1ccccc1)c1ccc(Cl)c(Cl)c1 12959821 CQLALXQWMJZMAC-LJQANCHMSA-N 462.760 5.845 0 40 JKAB Cc1nc(N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c2c(-c3ccccc3)csc2n1 13038636 PBJLYQIEPRQCCJ-UHFFFAOYSA-N 492.670 5.301 0 40 JKAB C[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(c5ccccc5F)CC4)c23)C1 13040486 TXBQMFYPQQWGFF-KRWDZBQOSA-N 459.594 5.344 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cn1nc(-c3ccc(C)cc3)oc1=S)CC2 13097643 NHPMITMUKCSDFS-VWLOTQADSA-N 473.598 5.803 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3cccc(Cl)c3)o2)cc1 13117964 HOPOEYPMVFVGKN-UHFFFAOYSA-N 471.991 5.786 0 40 JKAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)Nc4ccc(Oc5ccccc5)cc4)c23)C1 13454333 IVWNIMQWHCEOTQ-INIZCTEOSA-N 461.612 6.339 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2cccs2)o1 13497346 FQLCETCRFBQSBR-DEOSSOPVSA-N 480.586 5.211 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3ccccc3Cl)c(C)nc2n1Cc1cccc(Cl)c1 13502030 XQZJFTZQWJSWSC-UHFFFAOYSA-N 482.415 7.081 0 40 JKAB Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccccc2Br)cc1C 13584378 GKJUGDRJKZNIPA-UHFFFAOYSA-N 461.359 5.754 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 13871278 KYBWHFLERBWFNP-ZDUSSCGKSA-N 465.406 5.555 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1 13954779 CJNKVJIGKHGRNK-UHFFFAOYSA-N 471.630 6.103 0 40 JKAB Cc1sc2nc(CN3CCCC3)nc(NCc3ccc(C(=O)N4CCCCC4)cc3)c2c1C 14094246 OMAZAQZVBBUNNV-UHFFFAOYSA-N 463.651 5.142 0 40 JKAB Cc1cc(NC(=O)COc2ccc(C3CCCCC3)cc2)ccc1-c1cc2ccccc2oc1=O 14273190 GVJBKUWPKFIUGA-UHFFFAOYSA-N 467.565 6.834 0 40 JKAB CC1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2Cl)CC1 14291078 CIZWASRBRWPMED-WEVVVXLNSA-N 489.830 7.795 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)C(C)C)CC2)c1 14291170 CIWDRPJAPYCQDC-UHFFFAOYSA-N 472.029 5.094 0 40 JKAB COc1ccc(N(Cc2cc(Cl)c3c(c2)OCCO3)S(=O)(=O)c2cc(C)ccc2C)cc1 15565636 SLVMRBWIHDWSKG-UHFFFAOYSA-N 473.978 5.132 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)s1 16035767 MKHVHHLJUYMIRJ-LJQCHSNASA-N 472.680 5.494 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2cc(C)ccc2C(C)C)c(NC(=O)c2ccc(F)cc2)c1 16044319 UESQGZQVDGJIKP-UHFFFAOYSA-N 498.620 6.333 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1cc(C(C)(C)C)cc(Cl)c1O 16158023 OXEMIDZFNKTBDH-UHFFFAOYSA-N 491.607 6.129 0 40 JKAB CCOc1c(Br)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 16161834 MMKHHNDOACVCDJ-SARUNTBLSA-N 463.397 5.018 0 40 JKAB COc1ccc(CCNCc2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1OC 16227434 QCEAGSGDJFRISY-UHFFFAOYSA-N 476.400 5.931 0 40 JKAB C[C@@H](NCc1cc(Br)ccc1OCc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 16576141 NZRCRZQVQMIXAF-GWKODMSMSA-N 472.442 6.862 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(OC)c4)c3)nc2c1 16611201 WOQUASSYQVXQIZ-INIZCTEOSA-N 459.571 6.144 0 40 JKAB CCOCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1 16687983 WIHBPZCZIGVMIT-UHFFFAOYSA-N 456.808 5.596 0 40 JKAB COc1ccc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1OC 16713352 RCTSUDAWRCPJDL-UHFFFAOYSA-N 471.991 5.760 0 40 JKAB CCc1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 19829014 XFOHYLLBJGYWJD-UHFFFAOYSA-N 496.938 5.755 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2Cl)c(C)c1 20004529 SCOKGLKIUDSBES-NRFANRHFSA-N 491.440 5.447 0 40 JKAB Cc1ccc(N2CCN([C@H](c3ccccc3)c3nnc(-c4ccccc4Cl)o3)CC2)c(C)c1 20357001 PZIHFECYBOAUBB-RUZDIDTESA-N 458.993 5.918 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20491895 DSUPIULEAMWFRE-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nc3ccccc3c(=O)n2C(C)C)c2ccccc2)c1 21366131 CBCVAMIGZQUFOF-XMMPIXPASA-N 457.599 6.066 0 40 JKAB CCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Cl)c1OCc1ccccc1F 22110983 DJNGRTYWOUGBCK-UHFFFAOYSA-N 485.972 5.517 0 40 JKAB Cc1ccccc1Cn1nc(-c2ccc(Br)cc2)c(C)c1-c1ccc(Br)cc1 22755817 VYBCQTLKDJBZLP-UHFFFAOYSA-N 496.246 7.407 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1C(=O)N1CCCCC1 26115875 AHNNQCHUEGJMDC-UHFFFAOYSA-N 459.420 5.142 0 40 JKAB CC(C)(C)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1 27095185 YREPFHRANWFVBK-IAOUMNOZSA-N 494.635 5.755 0 40 JKAB CCO[P@](=O)(/C(NC(=O)c1ccccc1)=C(/Cl)Sc1ccc(Cl)cc1)c1ccccc1 28120135 NOZZBXWXLAHCBJ-HYWKDPKLSA-N 492.364 6.868 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1 32116676 SNZGMRZRLTUYMT-GOSISDBHSA-N 473.598 6.416 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cc(N4CCCC4=O)ccc3Cl)c3c(C)noc3n2)cc1 32577149 ZXBOKTHTAMWSSX-UHFFFAOYSA-N 460.921 5.539 0 40 JKAB COC(=O)c1c(NC(=O)COc2cc(C)ccc2C(C)C)sc(C)c1-c1ccc(F)cc1 32611277 VIWFSVXNBGDAMV-UHFFFAOYSA-N 455.551 6.099 0 40 JKAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)Nc3ccc(Br)cc3F)n12 32957642 VAHINVBOKOLAOD-UHFFFAOYSA-N 473.371 5.440 0 40 JKAB COc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)c(OC)c1 33077518 IGQHIGKZQHJRNM-UHFFFAOYSA-N 465.600 5.282 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 33825898 VILZOVDZLHENQH-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc4nn(-c5ccccc5)nc4cc3C)o2)cc1C 34877807 FHIYUFINQBJTHW-UHFFFAOYSA-N 481.581 5.733 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1O[C@H](C)CC 34890970 HAYFIXKMZHJUJX-VPNURPJOSA-N 490.528 5.216 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)c3C)nc2c1 35199407 GXRYRMZPKJKFAE-UHFFFAOYSA-N 450.538 7.549 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3cc(C)ccc3C)=NC2=O)ccc1OCc1ccccc1Cl 35645729 GCSYCURFWFWPNW-MFKUBSTISA-N 493.028 7.017 0 40 JKAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CCN(Cc2cccc(Cl)c2)CC1 39757637 CIMNQYRFKARNRP-UHFFFAOYSA-N 466.984 5.587 0 40 JKAB C[C@H]1Cc2ccccc2N1c1nc2ncn(-c3ccc(Cl)c(Cl)c3)c(=S)c2c(=O)[nH]1 40385800 BLLCKBWEULJDSR-NSHDSACASA-N 456.358 5.228 0 40 JKAB OC(c1ccccc1)(c1ccccc1)C1CCN(c2c(Cl)cnc3cc(C(F)(F)F)ccc23)CC1 44628737 BKXPYRXLAWLMIS-UHFFFAOYSA-N 496.960 7.060 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 44900170 BZKXWYIPGGVCQD-HXUWFJFHSA-N 491.038 5.057 0 40 JKAB Cc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)CCC4CCCC4)cc3)cn2)cc1Cl 49421995 NBYPIUCYUVPXDB-UHFFFAOYSA-N 464.997 6.054 0 40 JKAB CC(C)(C)c1noc(-c2ccccc2C(=O)N[C@@H]2CCCc3c2cnn3Cc2ccccc2)n1 58246225 YJNPQBYMMYMVGN-JOCHJYFZSA-N 455.562 5.086 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(OC)c(OC)c4)cs3)[C@@H](c3ccco3)C2)cc1 58391675 KODMCMZGNVXILF-OAQYLSRUSA-N 461.543 5.785 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl 59418719 PGZZSDSOCFHPOC-ZRDDSIGQSA-N 454.740 5.741 0 40 JKAB CSc1ccc(-c2noc(-c3nn(-c4ccc(Br)cc4)c(=O)c4ccccc34)n2)cc1 64949943 VUZUPNWDXXEOQQ-UHFFFAOYSA-N 491.370 5.587 0 40 JKAB CCCC(C(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1)(c1ccccc1)c1ccccc1 67192365 LUIXABVSUCTQHV-NDEPHWFRSA-N 498.464 7.441 0 40 JKAB CCc1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)Nc2ccsc2C(=O)OC)cc1 67350846 SBNFTMNPOSLCSA-LCUIJRPUSA-N 462.527 5.337 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(N(C(=O)OC(C)(C)C)C3CCCCC3)nc2)cc1 72215692 BOHRFQHRPBWUOB-DEOSSOPVSA-N 499.677 5.990 0 40 JKAB Clc1ccccc1COc1cccc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)c1 80346229 NICKXWKYWZJFOG-UHFFFAOYSA-N 477.033 6.553 0 40 JKAB O[C@@H](CN1CCN([C@@H]2c3ccccc3CSc3ccccc32)CC1)c1ccc(Cl)cc1 96251410 OUUZYWUMQUOBSM-AZGAKELHSA-N 451.035 5.386 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 100521593 FFHYJWLJNHVWHX-XCBLRWGCSA-N 496.006 6.446 0 40 JKAB O=C(/C=C/c1ccccc1Cl)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C=C(c1ccccc1)N2 101007118 FIIYINAFQXPDIA-UXZSZYKQSA-N 471.923 5.779 0 40 JKAB COc1c2c(c(OC)c3ccccc13)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(OC)OC 101049612 JWBAAZYICPLHLQ-ROUUACIJSA-N 450.145 5.431 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)c3ccccc3)[C@@H](c3ccc(C(C)(C)C)cc3)C2=C(O)C1 102879481 SQZNVAOMKGKWOP-LJAQVGFWSA-N 478.636 8.090 0 40 JKAB Cc1cccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl)c1 104241648 IARODTSBDSDKLW-LQNCWFGHSA-N 477.986 5.096 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)N1Cc1ccc(Cl)cc1 106688231 AZNUCGOTLMLRRB-QQXSKIMKSA-N 485.992 7.309 0 40 JKAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)c(Cl)c1O 222603679 CAWYIBRCNXTKMN-LZVXQISVSA-N 468.804 5.191 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 222706362 MMCFOEDMEMSIQD-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223143774 HXRMZIAQCYSFTI-HNNXBMFYSA-N 471.812 5.359 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)N[C@H](C)CC)cc1 223189869 VGBSINZKBLUHMC-RTBURBONSA-N 473.455 5.276 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 223422036 IMMSSPHUVZVPNQ-NDEPHWFRSA-N 474.626 5.222 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 223750979 UUCVPCFXRWIYIY-AJTFRIOCSA-N 460.593 5.231 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223814975 WVUTWRCAYBLJPZ-GOSISDBHSA-N 475.054 5.058 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223914546 ZYUCODCGUFOHEW-UIOOFZCWSA-N 489.044 6.547 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1Cc1ccccc1 224011058 UBEJIBVXCJVSKR-KAYWLYCHSA-N 482.609 5.454 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(F)cccc1Cl 224156863 YQYNBVVEDITOIO-AWEZNQCLSA-N 483.809 5.116 0 40 JKAB COc1ccc(NC(=O)c2ccc(OC)c(COc3ccccc3C(C)(C)C)c2)cc1Cl 224172033 COLVXAOSJYWHCS-UHFFFAOYSA-N 453.966 6.486 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1 224218412 JEIHYDOGWZTWSN-RPWUZVMVSA-N 489.984 6.179 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 224319426 MHQULUXQZMUFOT-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 224345473 QSMZZAOSVHZSIP-INIZCTEOSA-N 469.840 5.769 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1CSc1ccc(Cl)cc1 224349239 YWUCLRSUQUDULI-UHFFFAOYSA-N 451.897 6.912 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 224671339 TYSFKRWQUNPPHZ-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224790803 XOXAYIWCDGBXCM-MUUNZHRXSA-N 454.614 5.236 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 224904130 MUGJWWFYTWCDFD-QGZVFWFLSA-N 463.405 5.238 0 40 JKAB C[C@@H](NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1)c1ccc(F)cc1 224957359 FWFLTPJBTGISHE-OAHLLOKOSA-N 465.322 6.401 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 224958543 YESRKRCOQIMLKR-AREMUKBSSA-N 478.633 5.224 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 224958689 RCZODQJUNNFTOQ-UHFFFAOYSA-N 464.631 5.865 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)c1 225201702 BHICSBHCMDQAGV-LJQANCHMSA-N 471.439 5.166 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225216664 YELZVHFNFRMKSQ-OAQYLSRUSA-N 465.421 5.323 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccccc2Br)cc1)S(C)(=O)=O 225317416 MPOOBJLNDZASSH-UHFFFAOYSA-N 487.419 5.284 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=S)NCCSCc2ccc(Cl)cc2Cl)c1 225341980 PUBHSBYBRWLOAA-UHFFFAOYSA-N 463.839 5.653 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)c1 225628105 XAXNJWZDDKESPK-RRPNLBNLSA-N 489.689 5.699 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)c1 225633926 LFMKSAIGEHHXFG-VSGBNLITSA-N 495.652 5.490 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2C)c1 225753225 YLKBCJKJTLXCER-UHFFFAOYSA-N 478.599 5.183 0 40 JKAB O=C(c1cc(I)ccc1Cl)N1c2ccccc2Sc2ccc(Cl)cc21 226363111 ZJERGWHQJCFBCY-UHFFFAOYSA-N 498.172 7.041 0 40 JKAB COc1cc(N)cc(Cl)c1NC(=O)c1ccc(-c2ccc(Cl)cc2Br)o1 227147914 UIAHQVSYDWGTDU-UHFFFAOYSA-N 456.123 5.859 0 40 JKAB Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccn4nccc24)C3)cc1NCc1ccncc1 257319058 VQMMVLJEIJNDME-UIOOFZCWSA-N 465.601 5.276 0 40 JKAB C[C@@]12C[C@H]3[C@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)c1ccnc(Cc2ccccc2)c1 257332581 XXXUUDIZXXFEIZ-SQQOACJHSA-N 465.641 5.419 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 408535199 VFAPVKOKQFJSLM-STZFKDTASA-N 496.629 5.671 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)Cc2ccccc2)cc1C 408552593 REJASSFEJIGZFN-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB COc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCc1cccc(F)c1 408557024 LLWNUUZOKQHKLE-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)ccc1OCC 408585040 AZBVIKBWYIFUTO-UHFFFAOYSA-N 456.520 5.247 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)n2C)c(C)c1 408596792 UWHXRDMDRZKMNC-UHFFFAOYSA-N 489.439 5.121 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)c3cc(Br)c(OC)c(OC)c3)cc2)cc1 408620933 MXUDNLQZOPAAFS-UHFFFAOYSA-N 458.308 5.520 0 40 JKAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 408644504 GYNIJIYXOLOQIT-KFKAGJAMSA-N 487.383 5.106 0 40 JKAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)cc1 408646517 PAFXDZQFEVIYGS-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)cc1 408666237 GVRYERAHHIKUJZ-QFIPXVFZSA-N 494.547 5.475 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4CC=C(C)C[C@H]4C3=O)cc2)cc1 408684912 PVRHZDGVKHVELV-BJKOFHAPSA-N 474.557 5.132 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 408704421 NGORBWUVKCBWGP-CRICUBBOSA-N 450.991 5.605 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc(C)c1Cl 408705410 FBZKHBKHRWBXLZ-IBGZPJMESA-N 487.021 5.780 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)cc1 408705695 LONXMGHJFYNFNH-GOSISDBHSA-N 472.994 5.472 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]12 408720413 OADSSPFSCDLNDA-VTVDOTNSSA-N 489.615 6.409 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(O)c(Br)c2)C1=O 408803712 SKJTUJPBXAVMAZ-GUHZEUAUSA-N 472.428 6.209 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(N3CCCCC3)o2)C1=O 408808572 MOFJWDFXKFGPNM-HXWOWSHPSA-N 450.628 6.324 0 40 JKAB Cc1cccc(COc2ccc(/C=C3\S[C](Nc4ccccc4)N([C@@H]4CCCC[C@H]4C)C3=O)cc2)c1 408812809 XHNMRNGDSPFNFZ-RUUUTNQFSA-N 497.684 7.628 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408973672 OCORVUMIAMCABV-RUZDIDTESA-N 450.991 5.717 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccccc2Cl)N[C@H]1c1cc(OC)c(OC)c(OC)c1 408985804 BAOJCYCRJDKTGN-NRFANRHFSA-N 491.009 5.137 0 40 JKAB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=C3SC=C(c4ccc(C)cc4)N32)ccc1C 408991198 POAUSPWZRWKGIG-MHZLTWQESA-N 481.621 6.683 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(OCC)c2)C1=O 409013256 TVUQGNHTYPUSLH-NWGMWSOJSA-N 489.977 5.306 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccc(Cl)cc2)c1 409103915 HQLVFVTXBODFLY-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(Cl)c1OCc1ccccc1F 409108746 XXEQCNVRHABYHZ-NVMNQCDNSA-N 491.868 6.968 0 40 JKAB Cc1ccc(Cl)cc1NCc1ccc(OCc2cccc(Cl)c2)c(Br)c1 409110441 CBZHQCMSTVRKAE-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCc1ccccc1Cl 409135187 VODREUUIFTWPRE-UHFFFAOYSA-N 483.804 5.159 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccccc3Cl)o2)cc1C 409151807 IDHFXORVOVRXSH-UHFFFAOYSA-N 452.761 5.500 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cn(CC(=O)Nc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 409237235 ISPFDRZKQBYPRH-ZVHZXABRSA-N 498.970 5.335 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)cc1C 409349912 RYZZSYJWJIFKJM-UHFFFAOYSA-N 460.603 5.191 0 40 JKAB CSCC[C@@H](NC(=O)C[C@@H](c1ccc(Cl)cc1)n1cccc1)c1nc2ccccc2[nH]1 575443130 HVFDFJKAJAMGAW-YADHBBJMSA-N 453.011 5.608 0 40 JKAB CCN1CCCCCN(C(=O)CCc2ccccc2Cl)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583014 YXNGROZBWSGHIR-VPUSJEBWSA-N 497.079 6.137 0 40 JKAB O=C(c1ccc(Cl)c(Cl)c1)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643589699 ZSRFBRLJIIOZSV-UHFFFAOYSA-N 473.444 6.733 0 40 JKAB Fc1cc(C(F)(F)F)cc(F)c1Oc1c(Br)cccc1I 1504250184 CGVBDZAWVTVGIB-UHFFFAOYSA-N 478.980 6.143 0 40 JKAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1ccc(Cl)c(F)c1)CCOc1ccccc1C2=O 2037980698 FRELSKSBAULOCI-GBXCKJPGSA-N 475.004 5.021 0 40 JKAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(OC2CCCC2)cc1 684547 VSAZQJXVOUFRGZ-DEOSSOPVSA-N 462.575 5.416 0 40 JKAB C[C@@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl)c1ccccc1 848590 BOLBJMQESHBIFX-GFCCVEGCSA-N 462.834 5.699 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 875111 AYCOSYGOXSRRRG-UHFFFAOYSA-N 475.545 5.104 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=S)Nc3ccccc3)cc2c1 920216 DGXQVBKPBUEHDZ-UHFFFAOYSA-N 457.599 5.369 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3C)S(=O)(=O)c3ccc(F)cc3)cc2c1 923857 SANROODZHUMAMC-UHFFFAOYSA-N 478.589 5.026 0 40 JKAB COc1cccc(C(=O)CN2C(=O)CN=C(c3ccc(Cl)cc3)c3c2sc2c3CCCC2)c1 930384 MXMAXYLNAXQDNI-UHFFFAOYSA-N 479.001 5.356 0 40 JKAB Cc1cccc(CCN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)Nc2ccccc2F)c1 1371312 YEXNQXIXPWRNGX-UHFFFAOYSA-N 457.549 5.869 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374198 MDZCAUWGRQHNDK-MUUNZHRXSA-N 492.627 5.067 0 40 JKAB CC(=O)c1cc(NC(=O)c2cccc(Cl)c2)c(=O)n(Cc2ccc(Cl)cc2Cl)c1C 1382278 LBIXRGUALNBYQS-UHFFFAOYSA-N 463.748 5.620 0 40 JKAB CCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1 1771749 NDRAJWFMHDVILI-OAHLLOKOSA-N 486.442 6.478 0 40 JKAB O=C(Nc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1)c1ccc(-c2ccccc2)cc1 2061676 CVCJNDSMSTWBIU-UHFFFAOYSA-N 468.556 7.525 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COc3ccc4c(-c5ccccc5)cc(=O)oc4c3)ccc21 2093555 ABIJKUBDGRJKCZ-UHFFFAOYSA-N 488.543 6.605 0 40 JKAB biogenic Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(Cl)cc4)CC(=O)N32)cc1 2098972 ITKPCJUMRYAJQU-IGKIAQTJSA-N 469.972 5.015 0 40 JKAB biogenic CC(C)(C)[C@H]1CCc2c(sc3nc(SCc4ccccc4)n(C4CCCCC4)c(=O)c23)C1 2183447 FNOVINXWCQOQNF-IBGZPJMESA-N 466.716 7.407 0 40 JKAB COc1cc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 2202547 AEZDESPGDLLRDJ-QHCPKHFHSA-N 479.891 5.354 0 40 JKAB CCCSc1nc(SCC(=O)c2ccc(Cl)cc2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2378184 XOXVQRHYCNIXCM-QHCPKHFHSA-N 493.119 7.063 0 40 JKAB COc1cccc(-c2nc(Oc3ccc(Br)cc3Cl)c3ccccc3n2)c1O 2402480 HYYSDWMGYRQBNF-UHFFFAOYSA-N 457.711 6.219 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)cc1 2450270 PNSNDEFYTURUJV-UHFFFAOYSA-N 458.587 5.545 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 2593128 AFMUEYPGDNGFBR-CMDGGOBGSA-N 475.759 6.560 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(C)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2642512 NGWLNJARSUZQMB-FQEVSTJZSA-N 485.653 6.912 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c(C)c1 2652651 NIDUOPVTGVKCMF-UHFFFAOYSA-N 454.979 5.269 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2-c2ccccc2C)cc1 2684470 XENFHZDDKNOYQN-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB CCOc1ccc(Oc2cc(NC(=O)c3ccccc3F)cc(NC(=O)c3ccccc3F)c2)cc1 3143186 ZWSYNJGUSKPSQP-UHFFFAOYSA-N 488.490 6.660 0 40 JKAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(CSc2ccc(Cl)cc2)cc1 3243037 UWVMTPAYRMGLJM-UHFFFAOYSA-N 451.975 5.769 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nnc(SCc3cccc4ccccc34)s2)cc1C 3293839 OZDAAXUAFNKBDG-UHFFFAOYSA-N 450.654 6.884 0 40 JKAB COc1ccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2-c2ccccc2C(C)C)cc1 3302920 RCTPFTHNHODQHI-UHFFFAOYSA-N 498.677 7.482 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1 3304360 SZPSGRCTWQYGDR-SFHVURJKSA-N 451.950 6.228 0 40 JKAB O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ccc(Cl)cc1C(F)(F)F 3319353 QSEQALXRBVUFOX-UHFFFAOYSA-N 456.873 5.473 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1csc(N2CCCCC2)n1 3339821 VXBZIRXTXQJCNO-UHFFFAOYSA-N 496.061 6.010 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3341194 QZRIZGIZXCJVEV-UHFFFAOYSA-N 499.032 5.650 0 40 JKAB CCCc1ccc(C(=O)[C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2C)cc1 3341629 DFDIQLSTGWDQHV-GOSISDBHSA-N 477.029 6.664 0 40 JKAB Cc1cc(C(=O)COc2ncnc3sc4c(c23)CCCC4)c(C)n1Cc1ccccc1Cl 3357380 CKOXTROFAGYIIG-UHFFFAOYSA-N 466.006 5.952 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cccc(C(F)(F)F)c2)sc2c1CC[C@H](C)C2 3373404 CUGKUZIVSUAYHO-STQMWFEESA-N 483.508 5.252 0 40 JKAB FC(F)(F)c1ccc(CCNc2nc(CN3CCCCC3)nc3sc4c(c23)CCCC4)cc1 3380145 XLPFQTZJXDULNJ-UHFFFAOYSA-N 474.596 6.229 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)o2)c(C)n1Cc1cccs1 3446362 RZASQXRXMGZJNT-UHFFFAOYSA-N 475.542 5.841 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2cc3sc(=O)oc3c3ccccc23)c(C)c1 3653952 FWEBQJBPNJNUBB-UHFFFAOYSA-N 490.562 5.055 0 40 JKAB CCn1cc(CC[C@@H](C)NC(=O)c2nnn(-c3ccc(F)cc3)c2-c2ccccc2)c2ccccc21 3765584 QKAYWRVVZAIFRR-HXUWFJFHSA-N 481.575 5.799 0 40 JKAB Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Br)ccc3o2)c1C 3770808 NRMOOJRYCWWYNL-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB COc1cc2c(cc1OCc1ccccc1)C(/C=C/c1ccc(OCc3ccccc3)cc1)=[N+](C)CC2 3848753 UHEHPKNKDIHXBF-OBGWFSINSA-N 490.623 6.554 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1 4109832 YLZQPIRYHUBSBR-BJMVGYQFSA-N 453.917 5.485 0 40 JKAB Brc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(Br)c2)cc1 4257792 GEEOQAWQJOABNL-UNMCSNQZSA-N 484.191 6.454 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2c1C=Nc1cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc1O2 5941613 QARGYSOJKAIDPH-UHFFFAOYSA-N 482.924 5.630 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3c(C)cccc3C)nnc2-c2ccccc2O)cc1 6280238 CKOIKLNVGBBOGV-IBGZPJMESA-N 458.587 5.684 0 40 JKAB COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1COc1ccc(F)c(Cl)c1 6304297 SBJIPNJYENXPIB-UHFFFAOYSA-N 484.980 6.301 0 40 JKAB FC(F)(F)c1ccc(Cl)c(N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2)c1 8399038 IOHVUEXTMPAXAX-HXUWFJFHSA-N 479.727 7.477 0 40 JKAB COc1cc(C(=O)Nc2cc(C(=O)Nc3cccc(C)c3C)ccc2Cl)cc(OC)c1OC 8452515 KYYVQPGWKFKZMF-UHFFFAOYSA-N 468.937 5.487 0 40 JKAB O=C(CSC(=O)COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc2ccccc2c1 8453318 RHAUVBLEIKMHBY-UHFFFAOYSA-N 454.762 6.077 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(O)cc2)cc1 8595656 XLTSXRYHJRRBHI-VWLOTQADSA-N 453.498 5.017 0 40 JKAB aggregator O=C(N/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)N1CCCC1)c1ccccc1 8767039 FESVOTPILLCWHQ-QNGOZBTKSA-N 455.341 5.647 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1F)c1cccc(Cl)c1 8810213 RXKDSDBWKXDEFG-UHFFFAOYSA-N 454.910 5.685 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3I)o2)cc1 8812515 YIKSHEFSECNUON-UHFFFAOYSA-N 493.370 5.370 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 8845260 PCIPXFMKMDJIMZ-HHHXNRCGSA-N 487.556 5.617 0 40 JKAB O=C(Nc1cccc2c1N[C@@H](c1ccc(Cl)cc1)[C@@H]1CCC[C@H]21)c1cc(F)c(F)cc1Cl 8846791 QYHFVNQQKSHJPJ-PXAQALGRSA-N 473.350 7.574 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1S[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 8882319 FQJSDNZZUZKBDI-VWLOTQADSA-N 489.000 6.245 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 8901085 YYGCBHZDLZDDNV-UHFFFAOYSA-N 497.422 7.311 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 8952017 MDZKJHQSJHYOHJ-PESADHOGSA-N 472.710 6.204 0 40 JKAB Cc1ccc(-c2nc3c(c(SCc4ccccc4C)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116449 LVQGQIYLKMELEM-UHFFFAOYSA-N 455.583 5.945 0 40 JKAB O=C1N(c2ccccc2)C(=O)C2(Cc3c(Cl)cccc3N3CCC[C@H]32)C(=O)N1c1ccccc1 9187184 TYJRMAUSIZWVSE-QHCPKHFHSA-N 471.944 5.051 0 40 JKAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9257058 AYSCXJAPCAINFO-QGZVFWFLSA-N 499.618 5.414 0 40 JKAB COc1ccc(/C=C/C(=O)n2nc(-c3cccnc3)nc2NCc2ccc(C(C)C)cc2)cc1 9288865 KBOAAWMQCCVDFL-XNTDXEJSSA-N 453.546 5.438 0 40 JKAB COc1cccc(-c2c([C@@H]3c4ccccc4C(=O)N3Cc3ccccc3)c3ccccc3n2C)c1 9355592 PPZQMPBGOFTIFG-PMERELPUSA-N 458.561 6.599 0 40 JKAB O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccccc1 9370677 YFTQFBKVCGFYPL-AREMUKBSSA-N 465.984 6.452 0 40 JKAB O=C(NCc1nnc(SCc2ccc(F)cc2)n1C1CCCCC1)C12CC3CC(CC(C3)C1)C2 9390927 SMPDLRDGKDJBJW-UHFFFAOYSA-N 482.669 6.047 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2cccc(Cl)c2)cc1 9391319 MRGXCIRCFKSHOB-XMMPIXPASA-N 480.992 6.130 0 40 JKAB O=C(CSc1cn(Cc2ccc(Br)cc2)c2ccccc12)Nc1nccs1 9391724 ABWHVGVEAAISHY-UHFFFAOYSA-N 458.406 5.639 0 40 JKAB CCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cc(OC)ccc1OC 9464041 PIJMHVMWQRDCQS-NYFMKLKXSA-N 468.534 5.911 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3cccc(F)c3)nc3c(oc4ccccc43)c2=O)c1 9749707 OJZDIZKIJNZHEB-UHFFFAOYSA-N 489.528 5.070 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1cccc2ccccc12 9892131 XIJAEJYCXMOGKO-UHFFFAOYSA-N 473.557 6.928 0 40 JKAB CCc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCN(c3ccccc3F)CC2)cc1 9909444 SVULRHYARMXSTP-UHFFFAOYSA-N 475.589 5.096 0 40 JKAB C[C@@H](Oc1ccccc1)C(=O)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 9948557 PIPMZWYRGGYPEE-QGZVFWFLSA-N 496.398 5.917 0 40 JKAB O=C(CSc1nnc(COc2cccc3cccnc23)n1-c1ccc(Cl)cc1)c1ccccc1 9971570 MXKKOAJAKBWXIY-UHFFFAOYSA-N 486.984 6.023 0 40 JKAB O=C(NC[C@@H](c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1 11907079 YOTIUMKLJLPCGQ-VWLOTQADSA-N 491.012 5.198 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1 12040122 XUZZZNUJNTXMGT-UHFFFAOYSA-N 472.566 5.267 0 40 JKAB CC(C)[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 12311656 SPPVVJGZBWMJGD-QHCPKHFHSA-N 452.385 6.519 0 40 JKAB Oc1cc2c(cc1Cl)[C@@H](c1ccccc1)[C@H]1CCC[C@@H]3[C@H](c4ccccc4)NC(=S)N[C@@]31O2 12376196 OJVFCCKMQFSLLN-AIRFFMTBSA-N 477.029 5.902 0 40 JKAB COc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccc(C)s2)c(OC)c1 12492156 ORXMWOLMYDSLRM-FQEVSTJZSA-N 484.540 5.159 0 40 JKAB COc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)ccc1OCc1ccccc1Cl 12568916 ULACOWHDMNTKAD-UHFFFAOYSA-N 485.024 5.182 0 40 JKAB CC(C)(C)c1ccc(NC(=O)COC(=O)CSc2ccc3ccccc3c2Br)cc1 12571766 WZHJPHKJKHNSLI-UHFFFAOYSA-N 486.431 6.174 0 40 JKAB Cc1nn(-c2ccccc2)c(Nc2nc3ccccc3n2Cc2ccccc2)c1[C@H](O)c1ccncc1 12659849 UMRMEVKZOWXMBU-MUUNZHRXSA-N 486.579 5.799 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1c(C)cc(C)cc1Cl)CC2 12882576 WVDYTCOXRGKLAU-RUZDIDTESA-N 471.022 5.622 0 40 JKAB CC(C)CCC[C@H](C)NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=O 12883653 KDNMPUYOFPEXIU-CEYNDMKZSA-N 486.616 5.567 0 40 JKAB biogenic Cc1nc(-c2cccc(NC(=O)CSc3nnc(-c4ccc(Br)cc4)o3)c2)cs1 12895326 JMCROVSHPLETOR-UHFFFAOYSA-N 487.404 5.662 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13097299 YMJXDVWJHQHPQG-AWEZNQCLSA-N 487.934 7.088 0 40 JKAB Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 13098162 BGYGXXXEKDFRLL-UHFFFAOYSA-N 483.033 5.670 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccc2C(=O)O)[C@@H]3c2ccc(OC)cc2)cc1 13145789 SRLCPUQDDJJIHT-QULJYJBOSA-N 496.563 5.839 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2cccs2)cc1 13497246 MYEXLTYOSVZABH-DEOSSOPVSA-N 466.603 5.572 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1OC 13498386 PCEDEMWEFXNEPN-SANMLTNESA-N 478.614 5.141 0 40 JKAB CCCC1=C(C(=O)OCC)[C@H](c2cccc(Oc3ccccc3)c2)n2c(nc3ccccc32)N1 13634898 NFJPKBONMQNWHQ-SANMLTNESA-N 453.542 6.461 0 40 JKAB CCc1cccc(CC)c1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13682725 CZFWFGVPSZGRJU-SFHVURJKSA-N 483.461 5.299 0 40 JKAB CCOc1cc([C@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)ccc1O 13777458 LBUYNAOGDHTSOT-FUDKSRODSA-N 499.350 5.149 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1 14274041 OTDQWCIPGKEXQC-CXUHLZMHSA-N 497.664 6.946 0 40 JKAB Cc1n[nH]c(C)c1NC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1OC(=O)c1ccccc1 14404774 JIQXWFRWEGDVNC-WUKNDPDISA-N 480.524 5.150 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 14411535 XZTOMKIWAWHWGQ-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCOCCCNc1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1 14702875 PERNYVRGJTYDKA-SNVBAGLBSA-N 468.954 5.168 0 40 JKAB COc1ccc2c(c1)C=C(C(=O)Nc1ncc(Cc3cccc(C(F)(F)F)c3)s1)C=CO2 15838774 WOWFWXIBUJVPGL-UHFFFAOYSA-N 458.461 5.690 0 40 JKAB O=C(Nc1nc2ccc(Br)cc2s1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 16035324 BMTPKKTZVXFIAN-NYRSABAFSA-N 467.432 6.536 0 40 JKAB COc1ccc(C(=O)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1Br 16284412 QDZPZELTDNKRRJ-UHFFFAOYSA-N 487.357 5.906 0 40 JKAB O=C(Nc1cc(Oc2ccccc2)cc(Oc2ccccc2)c1)c1cccc(Br)c1 16490805 QEHYRHSIDOQQEC-UHFFFAOYSA-N 460.327 7.286 0 40 JKAB C[C@@]12CC3CC(NCc4cc(Br)ccc4OCc4ccc(F)cc4)(C1)C[C@](C)(C3)C2 16605871 VJIYJBGZRUBWPR-JZHSQQRGSA-N 472.442 7.006 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)c3)nc2c1 16610870 BFKLZWUOOWERMJ-QGZVFWFLSA-N 470.956 8.174 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1 16691521 GCBKPHOTIFQEJN-UHFFFAOYSA-N 492.420 5.107 0 40 JKAB CC(C)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccc(F)cc3)c3ccccc32)cc1 17113659 XXJQUESRCXQMTD-UHFFFAOYSA-N 464.562 5.516 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2C)Cc2ccc(Cl)cc2)c(C)c1 20013599 ONOKXADUBXFHCE-UHFFFAOYSA-N 489.012 5.542 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)c(Br)c1 20144455 VMAZMJUXYYGTRN-UHFFFAOYSA-N 464.743 5.489 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2Cl)cc1 20235371 OSKHVOBKZUSWMK-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC(C)C[C@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1 20456123 DWRQNVLFZOWGNN-VWLOTQADSA-N 466.603 5.149 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)N(Cc1ccccc1)Cc1ccccc1 20456594 MWYFFMMOHLZXHY-UHFFFAOYSA-N 491.012 5.983 0 40 JKAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@H](OC(=O)c3ccccc3)[C@]12C 20550662 VUCXSJQWKDYYHQ-KSHPCTPQSA-N 494.672 6.551 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)COc4ccc(Br)cc4)cc3n2)cc1 20610663 SFZPNJGJPQQKCV-UHFFFAOYSA-N 465.351 5.324 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3ccccc3Cl)nnc2c1-c1ccc(Br)cc1 20672881 FPZDTDVIIUBEMY-UHFFFAOYSA-N 470.758 5.330 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 20735354 WDICGNDLJPPIIV-IBGZPJMESA-N 483.193 5.185 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3ccccc3)o2)CC1 21576664 JPGAJBSYKBVQPR-UHFFFAOYSA-N 451.954 5.301 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2)c(-c2nnc(S[C@@H](C)C(=O)Nc3ccccc3C)nc2O)c1 21882759 GQDGSTNATGSRJT-SFHVURJKSA-N 499.596 5.233 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 22109951 ZKIHDZQRSFLILX-UHFFFAOYSA-N 453.395 5.531 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431809 RSAHBPOWFSVWKS-HSZRJFAPSA-N 471.022 5.420 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)cc1 22705318 WQNDZGCDHCTGKW-OAHLLOKOSA-N 469.368 7.333 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCCC1 26115478 OUYORUSPCHLAPF-UHFFFAOYSA-N 478.945 5.118 0 40 JKAB Cc1ccc(Cn2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs/c2=N\c2ccccc2)cc1 27020235 GBYFOGXLNHOONY-DQSJHHFOSA-N 489.666 5.590 0 40 JKAB C[C@@H]1Cc2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2N1C(=O)c1ccccc1 28206992 UOYDFSKXVGLKPG-HXUWFJFHSA-N 484.577 5.871 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2Cl)CC1=O 31903488 FRTUCNCZUCHKDF-IBGZPJMESA-N 475.976 5.688 0 40 JKAB Cn1ccnc1SCC(=O)NC[C@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12 32859630 GERPNIQUJSNQSO-QGZVFWFLSA-N 459.402 5.249 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)N4CCC(C)CC4)sc3c2)cc1C 33000302 SMFICNMNWLBWAC-UHFFFAOYSA-N 483.659 5.281 0 40 JKAB CCc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1 33026376 MAJDJAYZVYOKIO-UHFFFAOYSA-N 464.978 5.847 0 40 JKAB Cc1ccc(C)c(CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2CCc2ccccc2)c1 33074253 UMHSJSWTYKLLDI-UHFFFAOYSA-N 485.653 5.687 0 40 JKAB CCOc1cccc2c1O[C@@H](c1ccc(OC)cc1)N1N=C(c3ccc(Br)cc3)C[C@H]21 33700832 BXKPIIPQLXVSKD-RDGATRHJSA-N 479.374 6.099 0 40 JKAB COc1cc(/C=C2/SC(Nc3cc(C)ccc3C)=NC2=O)ccc1OCc1ccc(Cl)cc1 35645612 WDUGWPKEMXNAQG-ZVHZXABRSA-N 479.001 6.627 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 38756507 RPTIRKCORLKVMD-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB O=C(NCc1cccc(CN2CCCCC2)c1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 38831328 MMQRRYVSQZDWAL-UHFFFAOYSA-N 474.476 5.508 0 40 JKAB O=C(Nc1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1)c1ccc(Br)cc1 39761515 PPQHBQKKIXZYOD-UHFFFAOYSA-N 463.291 5.004 0 40 JKAB O=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccc(-c2nc3ccccc3s2)o1 40024676 LUWIBBPYUUHZOI-UHFFFAOYSA-N 453.951 5.036 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(C(=O)NC4CC4)cc3)[C@@H]2c2cccs2)cc1 40024746 YLYGAYYYJDUCQE-WIOPSUGQSA-N 473.598 5.072 0 40 JKAB Cc1cc2occ(CC(=O)Nc3ccc(N4CCOCC4)cc3C(F)(F)F)c2cc1C(C)C 40145434 VFSYQSDYRNYJSG-UHFFFAOYSA-N 460.496 5.901 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)cc1 40399465 FFDGIYIGJCHRIH-QGZVFWFLSA-N 486.359 5.008 0 40 JKAB COc1cccc(CN2C(=O)C(O)=C(c3ccccc3)[C@@H]2c2cccc(Br)c2)c1 40485489 LQEGIPHERBFAFU-QFIPXVFZSA-N 450.332 5.511 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C)cc3C)ccc2Cl)c1 44842022 VHGRIDZELFYMPR-SFHVURJKSA-N 456.995 5.557 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C(F)(F)F)c(Cl)c2)cc1 44883804 AKEPRYMOQLVSQO-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3cccc(C(C)=O)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 46059069 BZNIBETYUGKULP-UHFFFAOYSA-N 492.622 5.880 0 40 JKAB CCCCn1c(SCC(=O)Nc2cccc(CC)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 57523050 DABQUGYIJSCLQK-UHFFFAOYSA-N 460.603 5.485 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCCc3ccc(Cl)cc3)nc3ccsc3c2=O)c(C)c1 67217352 IOWGMGIVQIXEFL-UHFFFAOYSA-N 484.046 5.168 0 40 JKAB CC(=O)N1N=C(c2cccc(Br)c2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 89930413 QNFRCLMPJIHEDO-RUZDIDTESA-N 485.385 5.999 0 40 JKAB CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101142326 TWAUFHMPHXIOKH-PVHODMMVSA-N 486.568 5.234 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)C4CC4)[C@H](c4ccc(F)cc4)C3=C(O)C2)cc1 101462785 PDQQYUJKMNUPKN-KCWXNJEJSA-N 482.555 6.794 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)NC34CC5CC(CC(C5)C3)C4)[C@@H](c3ccccc3)C2=C(O)C1 102648602 IQIQRSUAPPHAKH-WGEKEBQTSA-N 495.667 7.631 0 40 JKAB C[C@@H](NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)[C@H]1C[C@H]2CC[C@H]1C2 110500465 VCTLWRVWJKWCLW-KCODPAKXSA-N 451.570 6.240 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 222745377 WQSRJTVGLVFUAH-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 222750754 QHKRRLXHQLHTCN-NRFANRHFSA-N 465.421 5.321 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 223013038 CSUGENANITZGSR-LJAQVGFWSA-N 486.656 5.267 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223069182 OBPRGAVWTRVAEX-RTWAWAEBSA-N 460.024 5.488 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223131910 AOVCTHWNRWKWRC-RUZDIDTESA-N 483.439 5.906 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 223165157 RQWYZPOOOSFABA-XMMPIXPASA-N 470.516 5.410 0 40 JKAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 223332775 NYNBYVZIUUBGMK-JTSKRJEESA-N 481.058 5.202 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 223346542 VMOVOJACDDGNFL-HXUWFJFHSA-N 495.845 5.203 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccccc1 223395502 NFFPIQDAUYALNQ-ZEQRLZLVSA-N 489.442 5.808 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 223417955 HTBMIKJKEMVYRI-FIPFOOKPSA-N 491.075 6.136 0 40 JKAB O=C(NCc1cccnc1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223436069 PYMLSFYICRDQKF-NDEPHWFRSA-N 499.998 5.200 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223444337 LISBVBNTRDQQRB-WUFINQPMSA-N 482.653 5.979 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 223496242 KLRQIQIDLBJRPB-FQEVSTJZSA-N 485.839 5.748 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 223498583 WXASMYLYHUYYSR-OAQYLSRUSA-N 481.489 6.198 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 223570531 JJRBGQUZWOMGMW-JOCHJYFZSA-N 479.448 5.875 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 223637915 OEMOAUSXDSKMPT-XMMPIXPASA-N 499.438 5.457 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 223749825 RXWAWJKCJMNGQO-QFIPXVFZSA-N 481.489 6.199 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 223751298 BTIYLPYQPALFQQ-NEKDWFFYSA-N 474.620 5.540 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223756883 XGCIUWOKAABCFY-SXOMAYOGSA-N 468.626 5.734 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)OC)c3)o2)cc1 223842139 KHQWUQMVIBLAQC-CLJLJLNGSA-N 499.592 5.704 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 223898309 VDYWYCUEFOSFGV-OAQYLSRUSA-N 453.385 5.399 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223989221 VEUUDDRNQOCDFV-RPBOFIJWSA-N 472.545 5.616 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Br)cc1)[C@@H](C)C(=O)NCC(C)C 224114527 JIHAMBFPMNKGTC-IBGZPJMESA-N 491.495 5.180 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 224148302 RSOKCWOCPXBKMW-IBGZPJMESA-N 489.454 5.085 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1COc1cc(C)cc(C)c1 224200382 QHZJORVXKMNHAV-UHFFFAOYSA-N 498.545 5.872 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224225151 OHLUVVJCKLFCGX-HHHXNRCGSA-N 462.678 6.091 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)c1 224312743 OLBIBRLDKSIHQE-DQEYMECFSA-N 468.582 5.364 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 224408069 FVMFBQWPZBJFOG-QFIPXVFZSA-N 477.432 5.547 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1C 224494822 QILMLRBFROALNO-AREMUKBSSA-N 497.466 6.011 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)cc1 224613475 DZIRCTZOPFXCLL-JWQCQUIFSA-N 456.571 5.154 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224656402 IPVPXPONSKDMQU-QHCPKHFHSA-N 459.030 5.224 0 40 JKAB COc1ccc(-c2cnc(CCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)c(OC)c1 224868680 HHQCCMYLLNCYJJ-UHFFFAOYSA-N 454.832 5.602 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 224905140 NICNCLGTBMAGNK-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(F)c(C)c1 224916183 XVISKXWJUSXIGG-JWQCQUIFSA-N 486.572 5.284 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)cc1 224917102 IAWKPCZXFPDZHY-RPBOFIJWSA-N 487.556 5.753 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 224927037 QIGYJYWXHLYQEC-KRWDZBQOSA-N 495.878 6.446 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224932382 FRYIRWPTTHZGNR-IBGZPJMESA-N 489.081 5.448 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 224960965 JFTKMSZATRKOPU-UHFFFAOYSA-N 478.162 7.875 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1Cl 224969481 OBMBHQNKYUHUMR-DNQXCXABSA-N 479.964 6.320 0 40 JKAB Cc1ccc(OCCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224994668 XVKTZRARDFJROL-HSZRJFAPSA-N 450.623 5.063 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1Cl 225066430 JLJCYYPTWQVYNX-XMMPIXPASA-N 475.460 6.101 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225265579 FNVNYVDWWHAZSX-PMERELPUSA-N 498.667 5.635 0 40 JKAB O=C(c1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1)N(Cc1ccccc1)Cc1ccccc1 225267906 PPNTXPMLXPLQRT-UHFFFAOYSA-N 451.957 6.726 0 40 JKAB COc1ccc(N2N[C@](Cc3ccccc3)(c3ccc(-c4ccccc4)cc3)NC2=S)cc1 225350837 PGUBAKAGOMOEJH-MUUNZHRXSA-N 451.595 5.657 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2cccnc2)N1c1ccc(OC2CCCC2)cc1 225365955 XSTGUDIZRITAMA-IZLXSDGUSA-N 495.652 5.825 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 225480382 AMRXLEDQAOPLAX-MUUNZHRXSA-N 490.619 5.541 0 40 JKAB C[C@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)C1 225529190 GVUIINPMYZNSIM-BGYRXZFFSA-N 489.487 6.801 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1Br 225588246 CBDHTUFQOLXTAA-QGZVFWFLSA-N 493.417 5.032 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 225599499 WOPSSFUGWQYVJN-FDDCHVKYSA-N 492.019 5.176 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCSCc3ccc(F)cc3)c2)cc1 225616051 CPIUSZZRMNAYGJ-UHFFFAOYSA-N 494.701 6.964 0 40 JKAB CCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(CCc2ccccc2)n1 257296185 RBPOUZQLSWUUEI-UHFFFAOYSA-N 486.568 5.503 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3cnn(C)c3)C2)ccc1Cl 257312084 UMLIMNAREYQBQH-NDEPHWFRSA-N 495.067 5.092 0 40 JKAB CC(C)(C)c1csc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)n1 257325459 WSZVFQMIAYIFGP-CUWPLCDZSA-N 486.085 5.871 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccc(F)c(Cl)c1 408544263 CSJVGSAQWHQCEK-UHFFFAOYSA-N 491.028 5.424 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408544370 HGVXKWMRYVAJGQ-UHFFFAOYSA-N 471.022 5.825 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1cccc(OC(C)C)c1)S(=O)(=O)c1ccc(C)cc1 408563104 IOVYGSMFFGXULR-UHFFFAOYSA-N 466.603 5.179 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2ccc(C)c(Cl)c2)cc1 408620669 QIAQWHLADNTDAH-UHFFFAOYSA-N 487.021 5.578 0 40 JKAB COc1ccc(Br)cc1/C=C(\Sc1nnc(-c2cc(Cl)ccc2OC)o1)C(=O)O 408635289 ZXFJTSJFVBPDSL-PXNMLYILSA-N 497.754 5.388 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccccc3Cl)cc2)cc1C 408647983 WCNPPJJLHZYCPJ-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)N4[C@@H](c5ccccc5)[C@@H]4C(=O)c4ccccc4)cc3C2=O)cc1 408676271 CUBNJOSUKFCAQC-PGPVDPFKSA-N 486.527 5.244 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2ccc(Cl)cc2)cc1 408693978 GKWWKGKMFMNOHN-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1C 408694397 FSMWSLOGLXNNPK-GOSISDBHSA-N 472.994 5.472 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccccc2)n1 408698461 PSWRVWJIJBYLDM-UHFFFAOYSA-N 479.353 6.212 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 408699114 UUXVCWMOSZCIIO-UHFFFAOYSA-N 457.292 5.641 0 40 JKAB Cc1cccc2c1nc1s/c(=C\c3cn(Cc4ccc(F)cc4Cl)c4ccccc34)c(=O)n12 408841149 HXINYFUQZFBOFB-KSEXSDGBSA-N 473.960 5.561 0 40 JKAB Cc1ccc(C2=N/C(=C/c3ccccc3OC(=O)c3ccc(Cl)cc3Cl)C(=O)O2)cc1 408845922 PWXPBDTXBKDKGN-UDWIEESQSA-N 452.293 5.866 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@@H]1Cc3ccccc3[C@@H]21 409000924 NYONPUUOAQJZKU-FPNNDXFKSA-N 481.979 7.088 0 40 JKAB O=C1OC(c2ccccc2Br)=N/C1=C/c1ccc(OC(=O)c2c(F)cccc2F)cc1 409019369 ISWRRHUZANYPJB-XDHOZWIPSA-N 484.252 5.291 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2CC)cc1 409092413 XUAIZYLOZCOESA-UHFFFAOYSA-N 456.615 5.714 0 40 JKAB CCCOc1c(Br)cc(CNc2ccc(Oc3ccccc3)cc2)cc1OCC 409119895 USLZFLYRJIIXRT-UHFFFAOYSA-N 456.380 7.041 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OC 409153679 IRSPNLOVONVAJD-GQFJFNLSSA-N 474.966 5.201 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)N[C@H]2CCCC[C@@H]2C)n[nH]1 409165309 WDGPRNVIQCWFCI-IXDGSTSKSA-N 498.480 5.026 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CCC(=O)Nc3cc(Cl)ccc3C)cc2)cc1 409179551 QDKSTDWSFINFFU-UHFFFAOYSA-N 493.943 5.321 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(C)c1 409191448 HSFQTYSDWTXGFU-BUVRLJJBSA-N 479.985 6.867 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2cccc3ccccc23)C(=O)N1c1cccc(Cl)c1 409215609 CFZFZZLVBLGVBN-MFKUBSTISA-N 471.965 7.313 0 40 JKAB CSc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 409245483 UMHAKIUTPYIGSP-GOSISDBHSA-N 454.617 5.019 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O 409354532 HEKMRTOEUXKDMS-IWIPYMOSSA-N 474.582 5.920 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 409367324 RROKMKKZGJXZFI-UHFFFAOYSA-N 492.685 5.609 0 40 JKAB COc1ccc(OC)c(C(c2c(-c3ccc(C)cc3)n[nH]c2O)c2c(-c3ccc(C)cc3)n[nH]c2O)c1 409368112 RUPIFZIZBGLXAK-UHFFFAOYSA-N 496.567 5.692 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC 409374021 WTRJTVBZNPMSCL-UHFFFAOYSA-N 479.236 5.360 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(OCC)c2)cc1 409377785 JWBAUQGCTKXVBX-UHFFFAOYSA-N 454.954 5.767 0 40 JKAB O=C(Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)s1)c1ccc(F)cc1 606422446 KGPRRHGBZMVGQY-UHFFFAOYSA-N 459.481 5.588 0 40 JKAB CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)c2c[nH]nc2-c2ccccc2Cl)CC1 622332302 CTQUUCKESJZCOS-UHFFFAOYSA-N 476.930 5.486 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccccc2C)[C@@H](C(C)C)COc2ccccc2C1=O 643583676 DYUHNAGFTBSYCB-AREMUKBSSA-N 464.650 5.506 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)c1 624638 MJNTXFNEHMPDAY-UHFFFAOYSA-N 475.639 6.215 0 40 JKAB CC(=O)Oc1ccc2c(c1)O[C@@]1(c3ccc(OC(C)=O)cc3OC(C)=O)CCC[C@@H]1C21CCCC1 630102 FFWRICQTHUAKHI-IXCJQBJRSA-N 478.541 5.362 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)c(Br)cc1OC 684511 RCXYODDISVCXLJ-MLPAPPSSSA-N 453.130 5.112 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 825553 IUDCMOZVUDIYCN-UHFFFAOYSA-N 451.235 5.974 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl 848605 MNDHDYZKJJJZAN-UHFFFAOYSA-N 495.244 5.703 0 40 JKAB Cc1ccc(O)c(NC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)c1 865885 PNULBEFRTVXPQE-SMDDNHRTSA-N 456.877 5.525 0 40 JKAB O=C(Nc1ccc(I)cc1)[C@@H]1CC2c3ccccc3C1c1ccccc12 866612 JRTFVWVCXNBYPM-ATKRNPRHSA-N 451.307 5.527 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(C)c(C)c1 1331973 CZWKKYWERIJKGJ-MHZLTWQESA-N 498.558 5.658 0 40 JKAB COc1ccc(CCN(Cc2cc3cc(C)c(C)cc3nc2Cl)C(=O)c2cccnc2)cc1 1339476 PAYUCFMATZQJJJ-UHFFFAOYSA-N 459.977 5.794 0 40 JKAB CCOc1ccc2nc(Cl)c(CN(CCc3ccc(OC)cc3)C(=O)C3CCC3)cc2c1 1339482 MKDOCJLUHZRFMF-UHFFFAOYSA-N 452.982 5.667 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2ccc(Cl)cc2)s1 1365994 PDURMVUSWAXUQZ-GOSISDBHSA-N 458.933 5.795 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl 1371111 DQKTYJZNJBKWBK-OAQYLSRUSA-N 467.013 5.317 0 40 JKAB COc1ccc(Cn2cnc3c(NS(=O)(=O)c4cc(Cl)ccc4Cl)c(C)c(C)cc32)cc1 1391899 BASOKBGRYUAUME-UHFFFAOYSA-N 490.412 5.818 0 40 JKAB O=C(NCc1ccccc1)C(Cc1ccccc1)(Cc1ccccc1)C(=O)NCc1ccccc1 1701216 HNYBZYNJXMGVGH-UHFFFAOYSA-N 462.593 5.091 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(Cl)c4Cl)c3)nc2c1 1861743 ZRKWRMAKWQGYPE-ZDUSSCGKSA-N 473.787 8.221 0 40 JKAB CCCN(Cc1ccccc1)C(=S)Oc1ccc(C(=O)Nc2ccccc2Br)cc1 2053290 WQYBMYHGQRDWQZ-UHFFFAOYSA-N 483.431 6.277 0 40 JKAB O=C1c2cc3cccc(Br)c3cc2C(=O)N1Nc1c(Cl)cc(Cl)cc1Cl 2055955 QMQQDFCSXAGPLB-UHFFFAOYSA-N 470.537 6.186 0 40 JKAB CC(C)Oc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c3ccccc3n2)cc1 2108543 GPSPLVWIYFCOGH-QGZVFWFLSA-N 499.636 6.227 0 40 JKAB CCCCc1ccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 2126351 WTTPPJPFCGDXDX-UHFFFAOYSA-N 481.021 6.479 0 40 JKAB COc1ccc(N[C@@H](c2ccc(OC)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 2257335 OCARPQKFAYOUJQ-HHHXNRCGSA-N 475.481 7.166 0 40 JKAB O=C(Nc1ccccc1Sc1ncnc2sc3c(c12)CCCC3)c1cc2ccccc2oc1=O 2341716 ZMLLEEDSDLPTFB-UHFFFAOYSA-N 485.590 6.080 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2cccc(OC)c2)cc1 2373002 YXWCCWCZZRFNRP-LOSJGSFVSA-N 484.581 5.199 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1cc(Cl)cc(Cl)c1 2374116 ULDZEHNUGBVCNI-UHFFFAOYSA-N 480.829 7.049 0 40 JKAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 2413865 LDXVWFULKHKEMT-LQGLAIQGSA-N 493.431 5.317 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(Cc2ccc(F)cc2)c2nc3ccccc3nc12 2417422 VKQDLXSCMXURRA-SFHVURJKSA-N 467.548 5.105 0 40 JKAB C[C@@H](c1ccccc1)n1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21 2419761 ZLAOZFHKVQCDAL-HNNXBMFYSA-N 462.962 5.262 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(OC(C)C)cc2)s1 2420959 BTTJYQMOVMJXSQ-LJQANCHMSA-N 467.934 5.143 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)s1 2436251 WWCYKEBMVABWAK-LJQANCHMSA-N 465.962 5.654 0 40 JKAB C[C@@H](OC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)N1CCCc2ccccc21 2635053 ZDBSOHYGSWLKEC-NTKDMRAZSA-N 490.987 5.112 0 40 JKAB Brc1cc2c(c(CSC/C=C/c3ccccc3)c1)O[C@H](c1ccccc1)OC2 2655123 FCVOVHSSNOUFOV-VFUOJUBFSA-N 453.401 7.004 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1cc(OC)ccc1OC 2664003 AJFXURGKBRUIJO-UHFFFAOYSA-N 490.581 5.297 0 40 JKAB CCOc1ccc(-c2nnc3c4cc(OCC)ccc4n(Cc4ccccc4OC)cc2-3)cc1 2687760 ODGNTFNMKHPWDA-UHFFFAOYSA-N 453.542 6.057 0 40 JKAB Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccccc23)c1C 2693103 CCQPLTYDKFTITF-UHFFFAOYSA-N 463.950 5.124 0 40 JKAB O=S(=O)(c1ccc2ccccc2c1)N1CCN=C1SCc1ccc(C(F)(F)F)cc1 2711698 JGWKWABEXRXZKO-UHFFFAOYSA-N 450.507 5.152 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2cccc(C)c2O3)cc1C 2713398 FJFYHOZZFQUQDN-UHFFFAOYSA-N 485.584 6.635 0 40 JKAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2)cc1 2717619 RTDQCUOOKUUTBE-QHCPKHFHSA-N 464.587 5.088 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3c([nH]c4ccccc43)c2=O)cc1 2720770 UHYIGWCQFWBIAA-UHFFFAOYSA-N 484.581 5.223 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)sc(C)c1C 2741546 SNWORAHRLFYVLM-UHFFFAOYSA-N 490.581 6.026 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1nsc(-c2ccccc2)n1 2889267 LCBKRKCRSZBEJH-UHFFFAOYSA-N 461.597 5.608 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 3248397 JQTUDHGRHRNGGP-DRSNIGMVSA-N 464.993 5.961 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(-c2ccco2)nc2ccccc12 3254742 GUHANQDPIHPVSK-UHFFFAOYSA-N 450.338 6.785 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NCc3ccc(Cl)cc3Cl)cc12 3260365 MNELQAMXSLRSDD-UHFFFAOYSA-N 484.330 6.651 0 40 JKAB CCOCCn1c(SCC(=O)N(Cc2ccccc2)C(C)C)nnc1-c1ccc(Cl)cc1 3295791 VEXBNXMFBHCSLH-UHFFFAOYSA-N 473.042 5.164 0 40 JKAB O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc(-c2ccccc2)cc1 3309227 MWNZVTRMAAOTKO-UHFFFAOYSA-N 469.056 7.126 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)cc1 3360647 DDPFCBSAKQBQAP-OMCISZLKSA-N 487.552 6.090 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 3409564 JSGVDDLFEUSSQS-UHFFFAOYSA-N 476.642 5.933 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6147015 OMZWLYNNUAVQKC-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC(C)(C)CC4=O)cc1C 8439289 CQAHIDPHTKHBMV-UHFFFAOYSA-N 461.583 6.467 0 40 JKAB CCOP(=O)(Cc1ccc(/C=C/c2ccc(OCC[C@@H](C)CCCC(C)C)cc2)cc1)OCC 8452928 UNNUSZPISDSDSR-CJZRDCOESA-N 486.633 8.854 0 40 JKAB CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1 8455278 GUUTYHPPWUKZQX-YSSFQJQWSA-N 453.991 6.472 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5s4)CC3)cc2)cc1 8587324 BEUXQOIWNPBFTG-UHFFFAOYSA-N 491.638 5.425 0 40 JKAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc23)cc1 8595534 TZVQIHAYYVBFES-XMMPIXPASA-N 484.499 5.194 0 40 JKAB O=S(=O)(c1cc(Cl)ccc1Cl)N1C[C@@H]2CCCN2c2ccc(C(F)(F)F)cc21 8667215 RZVFCIWLSOLYKR-ZDUSSCGKSA-N 451.297 5.190 0 40 JKAB aggregator CCN(CC)c1ccc(NC(=O)Cn2c([C@H](C)NC(=O)c3ccccc3)nc3ccccc32)cc1 8686357 DGBMPKRZFCDWPY-FQEVSTJZSA-N 469.589 5.012 0 40 JKAB Cc1nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2c1C(=O)C[C@H](c1cccs1)C2 8758932 RYXHEIMTTHUMQH-MRXNPFEDSA-N 472.536 5.105 0 40 JKAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4ccccc4)=NN3C(=O)c3cccs3)cc2c1 8766859 ISDHNTLTLPEJQF-JOCHJYFZSA-N 461.974 6.340 0 40 JKAB O=C(COc1ccccc1F)Nc1ccc2nc(SCCOc3ccccc3)sc2c1 8830917 PTWNAAIKWOIDFB-UHFFFAOYSA-N 454.548 5.624 0 40 JKAB aggregator COc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)OC2(CCCCCCC2)C3)cc1OC 8846749 JUIYRMQEXXTHAY-MUUNZHRXSA-N 484.596 6.602 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(CC)cc4)nc3cc2C)cc1Cl 8894419 VODNQQMRQRYGCW-UHFFFAOYSA-N 494.020 5.470 0 40 JKAB O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccccc1I 8898753 GZJSGNHSRLEOMW-UHFFFAOYSA-N 475.673 5.400 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(-c2cccc(Cl)c2)o1 8901495 MLDJYYKDAULOHI-UHFFFAOYSA-N 485.971 5.815 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)NC(c1ccccc1)c1ccccc1 8924153 SDEOIDYHIQCNMV-SFHVURJKSA-N 455.587 5.061 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cc(Cl)ccc2C)cc1 9238167 CQNNOXMZCOODKI-FGZHOGPDSA-N 476.005 5.613 0 40 JKAB CN(c1ccc(-c2csc(NC(=O)c3ccc(-c4ccc(F)cc4)s3)n2)cc1)S(C)(=O)=O 9254560 BWIJWMPVZIUYPY-UHFFFAOYSA-N 487.603 5.326 0 40 JKAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(-c2cccs2)nc2ccccc12 9255294 IKEDOAQWVVICSW-OAHLLOKOSA-N 460.584 5.214 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(O)c(Br)c3)C2=O)cc1C 9260868 JMCKRQKUMOJQOY-LZYBPNLTSA-N 495.782 5.100 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2cccc(C)c2)cc1 9309487 YCGWYXOHCRZNMW-UHFFFAOYSA-N 472.614 5.989 0 40 JKAB O=C(Nc1ccc(-n2cccc2)c(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 9344154 SBXWANCAACGKIE-KXBFYZLASA-N 475.858 5.833 0 40 JKAB COc1ccc(/N=c2\scc(-c3ccc(OC)cc3)n2CCc2ccc(OC)c(OC)c2)cc1 9345211 ZKKBLAFYVUNCGJ-DQSJHHFOSA-N 476.598 5.726 0 40 JKAB COc1ccc(NC(=O)CSc2cn(Cc3cc(C)ccc3C)c3ccccc23)c(OC)c1 9391765 MMUANOOPSYKQAC-UHFFFAOYSA-N 460.599 6.054 0 40 JKAB CCc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccccc3Oc3ccccc3)nc12 9401610 ZAQXMYXFKXEMJS-UHFFFAOYSA-N 465.578 6.893 0 40 JKAB CCCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)c1 9409159 DFHYUNNNKGWCFH-MUUNZHRXSA-N 467.569 5.749 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(Cl)cc1Cl 9463123 IQGOBFPESGOPCV-GFCCVEGCSA-N 467.447 5.542 0 40 JKAB CCc1ccccc1NC(=O)COc1ccc2c(=O)c(Oc3ccccc3OC)c(C)oc2c1 9476595 XGQVUPGYBYYRRK-UHFFFAOYSA-N 459.498 5.482 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)N[C@@H]1CCCc2ccccc21 9508183 GNCHWPXRLJIHFW-MRXNPFEDSA-N 455.992 5.891 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9510508 IPPQOEHGDZKKGT-LJQANCHMSA-N 471.296 5.545 0 40 JKAB Cc1ccc(C(=O)Nc2c(C(=O)Nc3ccc(OC(F)(F)F)cc3)oc3ccccc23)cc1 9518358 GNVYGZPXBOQVKF-UHFFFAOYSA-N 454.404 6.144 0 40 JKAB CC(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)cc1 9553849 PMSGZQCXRBJVMG-HHHXNRCGSA-N 492.413 5.622 0 40 JKAB CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccnn1Cc1ccncc1 9670677 JJGUMVBSSXDBTN-LJQANCHMSA-N 451.880 5.074 0 40 JKAB O=C(Nc1ccc(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1)c1ccc(F)cc1 9730658 BXZOBIKLVFNTRT-UHFFFAOYSA-N 460.505 6.621 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2N1S(=O)(=O)c1ccccc1 10325574 QXSRQNYKTVARLQ-HNNXBMFYSA-N 460.477 5.098 0 40 JKAB CC(C)(C)c1ccc(-c2csc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)n2)cc1 11666983 MPFURIVDHMTPGR-UHFFFAOYSA-N 463.606 7.575 0 40 JKAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3cccc(C)c3)[nH]2)cc1 12112521 KWCUNXXFJMXPTF-UHFFFAOYSA-N 477.611 5.257 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2F)o1 12475901 CBDAMKAQZXAJBY-MUUNZHRXSA-N 487.575 5.974 0 40 JKAB COc1ccc(CN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(OC)cc2)cc1 12478599 PPINQKDWJOGHTF-AREMUKBSSA-N 476.573 5.129 0 40 JKAB O=C(COc1ccc(OCc2ccccc2)cc1)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 12591121 SGFVJJJFDCSYRV-MUUNZHRXSA-N 477.564 5.621 0 40 JKAB Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4ccc(C)cc4nc3s2)c1 12635419 HGQPBDMVOCPROB-UHFFFAOYSA-N 471.626 6.080 0 40 JKAB COc1cc2c(cc1NC(=O)CSc1nc(Cc3ccccc3)c(C)[nH]1)oc1ccccc12 12635880 RFBDMJDGPHFYIN-UHFFFAOYSA-N 457.555 5.948 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 12644548 MUPBWOUISFTSTO-UHFFFAOYSA-N 452.576 5.535 0 40 JKAB O=C(Cn1cnc2ccccc21)OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 12658971 GGOYGWQNQYGZHC-MUUNZHRXSA-N 488.547 5.111 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3ncnc4sccc34)cc2)cc1 12688355 CITCZVQNQOKTRJ-UHFFFAOYSA-N 464.572 5.073 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccccc1Cl)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12711058 FFZUTXSSNJATEH-UHFFFAOYSA-N 491.931 5.153 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CSc1ccc(C(F)(F)F)cn1)CC2 12733460 CJJUMQFWKHTPBG-XMMPIXPASA-N 488.531 5.384 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)cs1 12805993 CXPFMKPQCXRZTP-XXFRDUSWSA-N 495.048 5.448 0 40 JKAB O=C(CCSCc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)N1CCc2ccccc21 12858613 TUAAURHRAHGSLK-UHFFFAOYSA-N 465.575 5.003 0 40 JKAB CC(C)c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1 12902237 LVJHZFZQWLJINK-UHFFFAOYSA-N 483.461 5.176 0 40 JKAB Cc1ccccc1OCCC(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccco1 12902438 UPJYCNNWQFFMIT-UHFFFAOYSA-N 460.452 5.043 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(Cl)cc2)cc1 13026526 UQZALNOZOXFORK-HSZRJFAPSA-N 452.938 5.389 0 40 JKAB O=C(c1cccc(Cl)c1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 13041334 ALYJIBMTOVBINV-INIZCTEOSA-N 467.805 6.596 0 40 JKAB CC(C)CN(C(=O)c1oc2ccccc2c1COc1ccccc1)c1nc2ccccc2s1 13095593 OLJSEKLAHRCFBL-UHFFFAOYSA-N 456.567 6.924 0 40 JKAB Brc1ccc(SCc2nc(SC3CCCC3)c3c4c(sc3n2)CCCC4)cc1 13146143 UMUDXFONPFGKGJ-UHFFFAOYSA-N 491.545 7.660 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499014 PQCRETJBEXPCNN-XMMPIXPASA-N 492.693 5.738 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499296 OARZZDPAJCJFAD-SANMLTNESA-N 476.669 6.004 0 40 JKAB COc1ccc(CN(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2Cl)cc1 13502084 SLKKAOYERMJOPA-SANMLTNESA-N 492.019 5.576 0 40 JKAB C[C@H]1CCc2cc(F)ccc2N1C(=O)CSc1ncc(-c2ccc(F)cc2)n1C1CCCC1 13562201 KGGOONCMWGTCOI-KRWDZBQOSA-N 467.585 6.403 0 40 JKAB COc1ccccc1C1=NN2[C@H](C1)c1cc(Br)ccc1O[C@@]21CCOC(C)(C)C1 13564594 BFOWNVTTZQAJNX-AUSIDOKSSA-N 457.368 5.287 0 40 JKAB COc1ccc(CCNCc2cc3c(C(C)(C)C)nn(-c4ccc(Cl)cc4)c3[nH]c2=O)cc1OC 13564679 QIGJKZKBOQVZHF-UHFFFAOYSA-N 495.023 5.014 0 40 JKAB COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cc(Br)cc(C)c1OC 13568052 YAHMJXNBZOVIRJ-UHFFFAOYSA-N 468.307 5.230 0 40 JKAB O=C(NCCc1nc2ccccc2n1CCCOc1cccc2ccccc12)C1CCCCC1 13828266 WJRVDPBQMGPOSJ-UHFFFAOYSA-N 455.602 5.898 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 13894294 IMARUOHHQQUEAQ-QGZVFWFLSA-N 458.967 5.234 0 40 JKAB Cc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n(-c2ncnc3c2cnn3-c2ccc(C)c(C)c2)n1 13962815 IYKJXGJLHBAXNK-UHFFFAOYSA-N 481.604 5.081 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)Cc1cccs1 13985923 BVHXZUQBWOCDPH-UHFFFAOYSA-N 450.379 5.597 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 14271981 WQKQWCLZTHONSY-UHFFFAOYSA-N 460.942 7.138 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)cc1 14272588 BPKPZWOGMYXSCT-UHFFFAOYSA-N 462.549 7.303 0 40 JKAB Cc1cc(C)cc(NC(=O)CNc2cc(S(=O)(=O)N3CCCCC3)ccc2Oc2ccccc2)c1 14358581 NBYKNWRQBCCIIF-UHFFFAOYSA-N 493.629 5.321 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2)cc1Cl 15009610 HHZRNRXWTDELTI-SFTDATJTSA-N 477.977 5.005 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCc2nc3ccccc3n2-c2ccccc2)ccc1Br 15912465 ZXYXAPWCDGRHRH-UHFFFAOYSA-N 492.373 5.211 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)CCC2 16043861 NKEPETSZEKNCMK-UHFFFAOYSA-N 496.419 5.912 0 40 JKAB CNCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 16189380 RQRQDEKMIPJGOH-UHFFFAOYSA-N 462.215 5.043 0 40 JKAB Cc1ccc(S[C@]2(CN3CCC[C@H](C)C3)COc3cc(C)c(Br)cc3C2=O)cc1 16310872 OKVDLFGJKAENGO-BXKMTCNYSA-N 474.464 5.904 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)c3)nc2c1 16610872 BFKLZWUOOWERMJ-KRWDZBQOSA-N 470.956 8.174 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2cccs2)N1c1ccc(N2CCOCC2)cc1 16682607 XOLYFQUPKKLCLR-DEOSSOPVSA-N 497.020 5.140 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2-c2ccc(C)cc2)cc1 16788805 FWOBWORRSDDBJX-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CC(C)CCn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccsc2c1=O 16843562 GTQWHVQJTZBPTF-UHFFFAOYSA-N 480.537 5.865 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1 16915499 XYBUAKJNXQGDHD-UHFFFAOYSA-N 458.539 5.556 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cc(Cl)c3c(c2)OCCCO3)cs1 17757164 PIUZKNRJZUECDJ-UHFFFAOYSA-N 488.949 5.008 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c2ccccc2)cc1 20106794 UERTYMJCCVBBNH-LJAQVGFWSA-N 498.648 6.240 0 40 JKAB O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 20140064 GRLWSMJUNZKTQK-UHFFFAOYSA-N 462.716 6.911 0 40 JKAB CCc1ccc2c(c1)CCCN2C(=O)Nc1cccc(NC(=O)N2CCCc3cc(CC)ccc32)c1 20213067 LSGFXQMJZAYMQN-UHFFFAOYSA-N 482.628 6.781 0 40 JKAB COc1cc(NC(=O)N[C@@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc(OC)c1 20228119 CBERGZRMZOTFHY-NRFANRHFSA-N 464.909 5.318 0 40 JKAB COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4ccc(Br)cc4)o1)N(C)CC3)OCO2 20412209 BOAOZWWUEFAFIG-QGZVFWFLSA-N 484.346 5.248 0 40 JKAB biogenic CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1)c1ccc(C)cc1 20457217 SPBDFDHKCAEJNN-JOCHJYFZSA-N 456.995 5.639 0 40 JKAB O=C(NC(N1CCCC[C@@H]1c1cccnc1)(C(F)(F)F)C(F)(F)F)c1ccccc1Cl 20494820 XKDMDKUZJRMUPB-MRXNPFEDSA-N 465.825 5.513 0 40 JKAB biogenic C[C@@H]1CCCc2sc3nc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)n4ncnc4c3c21 20502268 GDWYRYCIFZPRAR-HXUWFJFHSA-N 494.668 5.690 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3CC(C)C)n2)cc1Cl 21800989 ZYBYLBRUZYXXRK-UHFFFAOYSA-N 497.024 5.445 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(C(C)C)cc4)cc3)CC2)cc1 22707754 GVNOCQMKZGUEMG-UHFFFAOYSA-N 471.601 5.098 0 40 JKAB CCOC(=O)c1ccc(N[C@H](c2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 26770780 UUDJMUDKUFJFQT-AREMUKBSSA-N 484.621 6.995 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3cccc(C)c3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209266 SXWOSMKESSLEOL-UHFFFAOYSA-N 492.666 6.684 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](C1)c1sc(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)c1SC2(C)C 28295001 WZIPZSCLAIYMFJ-MGPQQGTHSA-N 470.582 5.971 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3ccccc3-c3ncc(-c4ccc(F)cc4)o3)CC2)c1C 30780694 JMXQDAPJOSLVSJ-UHFFFAOYSA-N 455.533 5.727 0 40 JKAB Cc1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)ccc1Br 30854735 KAGOWFFUVCMXFK-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB COc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)cc1Br 32109649 MLKCHUZHMXMSGX-UHFFFAOYSA-N 465.347 6.443 0 40 JKAB COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc3ccccc23)cc1OC 32574969 PDUADOVFSVPPMR-JJIBRWJFSA-N 452.510 5.267 0 40 JKAB CCOc1ccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(C)cc2C)cc1OCC 32966687 WRSUYQUUESPBIR-UHFFFAOYSA-N 493.629 5.358 0 40 JKAB O=C(CCCSc1nc2ccccc2s1)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 33774245 UCTOHPCGSSTFMW-XDJHFCHBSA-N 483.640 5.021 0 40 JKAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 35176425 JUVLSFNAXOYZMK-UHFFFAOYSA-N 485.824 5.876 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccco3)s2)cc1Cl 35671433 BDHORNWGBDGSJH-UHFFFAOYSA-N 467.934 5.878 0 40 JKAB COC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=S)n2[C@H](C)c1ccccc1 36617207 UCGHJRUQNNXRIR-CYBMUJFWSA-N 451.935 5.170 0 40 JKAB O=c1[nH]c(N2CCN(c3ccccc3)CC2)nc2c(-c3ccc(Cl)c(Cl)c3)csc12 42379789 YPPSCOKVWGKTPL-UHFFFAOYSA-N 457.386 5.285 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc(C)cc1 44883893 WXEYPPYXNJRFPL-IGKIAQTJSA-N 479.045 6.304 0 40 JKAB O=C(CC1CCCCC1)Nc1ccc(Cn2cnc(C(=O)Nc3cccc(Cl)c3)c2)cc1 49422227 UDNKVALWLBRKBX-UHFFFAOYSA-N 450.970 5.746 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 57314187 LGFBEZGKPCIDHS-UHFFFAOYSA-N 455.297 6.659 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)c(OC)c1 57315963 ICMFDVDVNMNGPB-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB CCOc1cc(C(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc(OCC)c1OCC 57317013 XLPZCWSJRRMHBZ-UHFFFAOYSA-N 488.378 5.835 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1ccc(Cl)cc1F 67216581 VUXIHMSMIKQQAH-UHFFFAOYSA-N 480.373 5.624 0 40 JKAB Fc1ccc(N2CCN(c3nc4c(-c5cccc(Cl)c5)nnn4c4ccccc34)CC2)cc1 67262736 BZRGSIORZURVFY-UHFFFAOYSA-N 458.928 5.064 0 40 JKAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)c1cccc(C)c1 67689425 KYRRNWIZQUTKDT-UHFFFAOYSA-N 478.017 5.552 0 40 JKAB O=C(c1ccc(Br)s1)N(C[C@@H]1CCCO1)c1nc2c(C(F)(F)F)cccc2s1 77099414 SQEGEQKXTYLZJD-JTQLQIEISA-N 491.354 5.965 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1)c1cccs1 96398680 UMKBOKDABYAIRM-TWZQTCDVSA-N 456.567 5.728 0 40 JKAB O=C(CSc1nnc(-c2ccco2)o1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 96465801 WHVMVVFNZCZVIF-KXDHEBSXSA-N 476.514 5.431 0 40 JKAB CCc1cc2c3c(c(=O)oc2cc1O)[C@H](c1ccc(Cl)cc1)Nc1c-3sc2nc(C)cc(C)c12 100656651 VWPKLYTXRZXYBY-QHCPKHFHSA-N 488.996 7.123 0 40 JKAB CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 105368939 XFIWQQAILDPLJC-UFKBGXFVSA-N 475.629 5.702 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 106803085 MAIPVWNOTBXWHV-VUEWFGLQSA-N 474.601 5.170 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccccc2Br)cc1OCC 108123074 YQRXSNMJOKYCIK-UHFFFAOYSA-N 457.162 5.651 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccccc1 214090789 FQEAURXOTXOQEQ-OEAKJJBVSA-N 465.958 6.164 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 222482779 WFYRILQESNTNEP-XMMPIXPASA-N 485.024 5.098 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 222543303 GSMUXESZYVDBOU-DEOSSOPVSA-N 485.024 5.098 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 222787974 KTDYWGXYGLQKSM-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 222943430 YOFRCYIUYNTDQB-JOCHJYFZSA-N 481.489 5.601 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 223133534 MUBGMKYLOHIVKT-AREMUKBSSA-N 495.088 5.907 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 223180256 BZRYSLDWXRITLA-HHHXNRCGSA-N 474.670 5.313 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 223290627 IETGMIJQZBKMQJ-UFHPHHKVSA-N 472.629 5.237 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 223330457 SPEQUQBCLOIJBF-HNNXBMFYSA-N 471.812 5.359 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1 223396591 YOTGQXDQFMARCD-UIOOFZCWSA-N 454.599 5.444 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 223774828 DGLJOFIXVIQISR-PMERELPUSA-N 494.635 5.557 0 40 JKAB Cc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223813635 ZYUJAGMVCNUALK-FQEVSTJZSA-N 473.082 5.997 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 223917232 RPYRUAGVTIABPV-QGZVFWFLSA-N 457.401 5.633 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1C(=O)N1CCCCCC1 224036696 DBOGXTXTFKPLRQ-UHFFFAOYSA-N 478.570 5.412 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224120596 SUJYYLLVXIVPKT-IQGLISFBSA-N 459.055 6.060 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224298618 GKLFYRSUSMWRFH-NSOVKSMOSA-N 466.654 6.342 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)c1 224315260 TXBBYSSPRODHHO-RPBOFIJWSA-N 460.002 6.789 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 224408545 NGZRVTYVDIQZSR-UHFFFAOYSA-N 476.941 6.293 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 224526409 ISSUBIGWRUBUGR-QFIPXVFZSA-N 481.395 5.378 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1COc1ccc(-c2ccccc2)cc1 224554449 JFOAAYHWYRMKHN-UHFFFAOYSA-N 471.984 7.545 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)ccc1Cl 224614739 FNGQYTJNGZYFAV-DNQXCXABSA-N 460.990 5.717 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224734362 CQBDFSVEGMFQFL-OAQYLSRUSA-N 468.663 5.103 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224758990 DAFNDNFVTVHCET-UHFFFAOYSA-N 496.482 5.072 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2 224787039 WTEWFWPCDBPLQQ-HHHXNRCGSA-N 498.623 5.047 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1C 224879386 MUFOXYZHKPPQTP-JWQCQUIFSA-N 475.017 6.025 0 40 JKAB CCCCc1ccc(N(Cc2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2)S(C)(=O)=O)cc1 224884380 JLGGDNMFBWNMSS-UHFFFAOYSA-N 472.695 5.940 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2ccc(C)cc2C)cc1 224901793 JQIFBCZQIULBLD-UHFFFAOYSA-N 477.630 5.046 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225102834 VVNCITNKHJGBGI-HXUWFJFHSA-N 451.394 5.014 0 40 JKAB COc1cccc(CN(C(=O)CCCOc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225128606 WPNZUCWQIXJGRI-NDEPHWFRSA-N 488.628 5.019 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)c(C)c1 225318977 NUSZRRJBRDSZOP-RUZDIDTESA-N 487.040 5.292 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 225320598 ZJBKLQFYTRLZOH-NDEPHWFRSA-N 478.677 6.008 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225342114 JERRYGNIZAMZCH-SJORKVTESA-N 493.431 5.029 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 225354353 UJEIVGZIKQWCKM-CLJLJLNGSA-N 473.573 6.445 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)C3CCN(Cc4c(Cl)cccc4Cl)CC3)s2)cc1 225371923 LOBDEIKADNFFKP-UHFFFAOYSA-N 461.418 5.671 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1Cl 225547155 XXNGAWPSLHOLFM-XMMPIXPASA-N 469.412 5.230 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225613195 VUYYIZSJZDFCMG-CYBMUJFWSA-N 476.231 5.785 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 225639964 ITEBUKIHDCHPDH-WMZHIEFXSA-N 459.030 5.564 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)C 225727399 SYHNOTPIGAZPOE-IBGZPJMESA-N 489.454 5.141 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225937544 WUWYIEXXOVSXAG-GOSISDBHSA-N 473.090 5.233 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)cc(C)c2nc1O)C[C@H]1CCCO1 253500602 XXQLJADZXNWFNE-DNQXCXABSA-N 478.641 5.181 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCC2(CC1)CO[C@H](Cc1ccccn1)C2 257212757 CEUXYBKAPDPOAO-AREMUKBSSA-N 460.549 5.054 0 40 JKAB O=C(O)CCN(CCc1cccc(Cl)c1)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21 257257698 KQTPSLNCOAYFGC-UHFFFAOYSA-N 481.902 5.035 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCCCC3)C2)cc1 257269699 MQZLAFUMSPNVAU-MUUNZHRXSA-N 483.052 5.661 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 257511559 PGOYMURMZNDHNS-IZXICSRPSA-N 472.710 6.206 0 40 JKAB biogenic Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1C 408545635 LUXNJRCQGYAOBV-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2Br)cc(Cl)c1OCc1ccc(C)cc1 408554325 RQKNSRCNJWOQIP-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)ccc1OCc1ccccc1Cl 408613861 WPKANXVXDVZCJZ-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)CCc3ccccc3)ccc2C)c(C)c1 408619427 MMKHYHGNMHNTEP-NRFANRHFSA-N 450.604 5.164 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408626875 XYLZAEINCCVYAI-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(=O)(=O)c2ccccc2)cc1 408630374 SPYXUKGRHMMVRV-UHFFFAOYSA-N 496.938 5.755 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)c2ccccc2)c1C 408645685 AKTXZOMXBLGZSF-ZRGHVXQMSA-N 484.390 5.093 0 40 JKAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408662241 XNLGVWVQBCXSNN-LIWAJOSJSA-N 499.394 5.128 0 40 JKAB COc1ccc(OC)c(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c1 408666987 INJJOGKTYPIWAS-UHFFFAOYSA-N 476.916 5.368 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccc(C)cc5)cc4)c3)C(=O)[C@@H]2C1 408676901 DMMRPNYYXHYSGQ-CLJLJLNGSA-N 466.537 5.885 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408678350 FYUBOULMYUXSJX-OAQYLSRUSA-N 493.412 5.899 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl 408679306 VURQBXAEMVSYSA-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cc(C)ccc3C)nc2-c2ccc(Br)cc2)cc1 408696820 CGJKPVLNVOXFRT-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1 408696901 FYHUQOHYUDZLHY-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB C[C@@H]1[C@H]2C[C@@H](CC1(C)C)N(C(=S)Oc1ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c1)C2 408735439 QAIKKLMXYOUEBF-QDSKXPNFSA-N 493.676 7.384 0 40 JKAB O=c1/c(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)sc2nc3ccccc3n12 408903387 SLEMHQKBVAMVDR-MYYYXRDXSA-N 468.965 5.843 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]32)c2ccc(C)cc2)cc1 409054921 HFSVSJUPHFXREY-OIWKEWRZSA-N 459.589 6.344 0 40 JKAB Cc1cccc(COc2ccccc2[C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)c1 409114622 IOQUOVPQCDJOOW-VWLOTQADSA-N 469.537 5.640 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1 409115937 JWKWINHWOXDZTM-UHFFFAOYSA-N 472.994 5.053 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409121583 WVWHHQTZJKZNMW-ISAVSCMOSA-N 462.515 7.254 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21)N1CCCCCC1 409122931 CMZZRTBHOWWMGX-KQWNVCNZSA-N 459.571 5.285 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409138873 JDFGNDFYUMRTJZ-CQSZACIVSA-N 492.432 5.135 0 40 JKAB O=C1S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N1CCCc1ccccc1 409148470 ZJHPNZMERHVFKG-XQNSMLJCSA-N 498.431 7.242 0 40 JKAB CCOc1cc(CNc2ccc(F)cc2)cc(I)c1OCc1cccc(F)c1 409197357 CNASMWQIFVXFPH-UHFFFAOYSA-N 495.307 6.159 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)Nc1cccc2ccccc12 409389669 IFEMNEDTPCSKJI-UHFFFAOYSA-N 492.984 5.262 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2C)c1 409409042 MASTXPSYYZPJAJ-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB CCOc1cc(-c2nc(O)c3ccccc3n2)cc(Br)c1OCc1ccccc1Cl 575410896 KVCDHYIRGSSLGP-UHFFFAOYSA-N 485.765 6.396 0 40 JKAB O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1 643588958 ODNFVDNAMBRUAA-UHFFFAOYSA-N 496.424 5.548 0 40 JKAB Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CCCNc3ccc(Br)cc3C2)cc1 2037885072 WDNFBIDORRIMTL-UHFFFAOYSA-N 492.461 5.718 0 40 JKAB CC1(C)CC[C@@]2(C)CC[C@@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]5CC[C@@]43C)[C@@H]2C1 2060989284 JFJQCVDVJJKAJJ-XTBJZFGGSA-N 458.727 7.314 0 40 JKAB COc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3C)n2-c2ccccc2)cc(OC)c1OC 899237 VRDKQLSTGPVWPJ-UHFFFAOYSA-N 489.597 5.552 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2Cc2ccccc2)cc1 916415 CKJBOEIWTNCZOK-UHFFFAOYSA-N 493.032 5.852 0 40 JKAB CCc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2Cc2cccc(Cl)c2)cc1 1003232 DTHLSMUNFHHPDA-DEOSSOPVSA-N 492.044 5.742 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)c1 1376468 PTDMGTRHWDKWGK-UHFFFAOYSA-N 479.631 5.275 0 40 JKAB CC(C)Oc1ccc([C@H](CC(=O)NCC[C@H](c2ccccc2)c2ccco2)c2ccccc2)cc1 1757732 USGBCOPELOOHQT-FQLXRVMXSA-N 467.609 6.927 0 40 JKAB biogenic CC(C)CCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1770158 VPBSSMQMNJLVFR-HNNXBMFYSA-N 475.335 5.704 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1Br 2056907 MBVKTMPOJFFAGO-UHFFFAOYSA-N 467.388 6.685 0 40 JKAB O=c1c2c(nc(SCc3ccccc3)n1C1CCCCC1)-c1ccccc1CC21CCCC1 2060615 QVIHYMCZOFAIKB-UHFFFAOYSA-N 456.655 7.076 0 40 JKAB biogenic CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccccc3)cc2)cc1 2078904 GGUURPULSAPXOC-GDLZYMKVSA-N 491.587 7.017 0 40 JKAB CCN(CC)c1ccc2cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)cs3)c(=O)oc2c1 2196717 GGSBRSBJAXJFDU-UHFFFAOYSA-N 468.578 7.222 0 40 JKAB CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2206644 KXNBMDYFKZHOJD-UHFFFAOYSA-N 494.486 5.719 0 40 JKAB Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)oc2ccccc12 2209521 CXPRNIMTJJXEGT-UHFFFAOYSA-N 479.920 6.469 0 40 JKAB CCCCN(C(=O)c1cc2c(=O)n3cccc(C)c3nc2n1Cc1ccccc1)c1ccccc1 2232315 YMDNGZYVWVFWTO-UHFFFAOYSA-N 464.569 5.453 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@H]1c1ccc(Cl)cc1 2252944 ZRSWILOHFDNLFE-PKTZIBPZSA-N 476.964 6.352 0 40 JKAB Cc1cccc2c1NC(C)(C)c1ss/c(=N\c3ccc(OCc4ccc(Cl)cc4)cc3)c1-2 2315668 BZPZJYXUMZSKRC-FVDSYPCUSA-N 479.070 7.910 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Br)cc3)cc2s1)c1ccccc1 2372369 ROEDWUHHNODRPT-UHFFFAOYSA-N 483.412 6.286 0 40 JKAB CCOCC1=C(c2ccccc2)N(C2CCCCC2)C[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 2591402 WJXGFINEXFJDLP-BVRKHOPBSA-N 479.664 7.365 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(Cl)c4)n2)Cc2ccccc2O3)cc1 2690232 VVLPDIDLZBHYER-UHFFFAOYSA-N 489.984 6.233 0 40 JKAB Cc1cccc2c1Oc1nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3cccc(Cl)c3)c1C2 2713402 RBWNFILQORFUGO-UHFFFAOYSA-N 491.975 6.672 0 40 JKAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(C)=O)cc2)c1 2725895 HNYYOBOXTSGEIQ-UHFFFAOYSA-N 450.560 5.137 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2767517 XBEDSJFQBIPXHB-JQIJEIRASA-N 455.945 6.025 0 40 JKAB O=C(CSc1ccc2ccccc2c1Br)OCC(=O)c1ccc(OC(F)F)cc1 3238914 IBNLHNVSGNQAOR-UHFFFAOYSA-N 481.314 5.722 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc2c1CC[C@H](C)C2 3267207 FCMAGBJDOVXWBN-LBPRGKRZSA-N 486.644 5.038 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3c4ccccc4C[C@@H]3C)n2-c2ccccc2C(C)C)cc1 3270214 RYRCCYJILXZEFB-NRFANRHFSA-N 482.653 6.436 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Oc3ccc4cc(Br)ccc4c3)cc12 3282035 IVKNLCNCYTXAQG-UHFFFAOYSA-N 463.356 6.530 0 40 JKAB O=C(Oc1ccc(Br)cc1Cl)c1ccc(CSc2ccc(Cl)cc2)cc1 3282079 IZSUYLIAUHLVHQ-UHFFFAOYSA-N 468.199 7.267 0 40 JKAB CC(C)(C)c1ccc(Oc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1 3299911 DPMIORQENTWPTR-UHFFFAOYSA-N 481.086 8.216 0 40 JKAB COc1ccc(CCN(C)c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)cc1OC 3332352 RSOVLKBTQXENHB-UHFFFAOYSA-N 460.603 5.328 0 40 JKAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCc1ccc(Cl)cc1Cl 3377302 CLXRYMFSNJPVJE-CYBMUJFWSA-N 456.370 5.803 0 40 JKAB CC[C@H]1CCc2sc(-c3nnc(SCCOc4ccc(Br)cc4)n3C)cc2C1 3401272 AVAWWGJKZLAGFZ-AWEZNQCLSA-N 478.481 5.992 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3ccccc3)cc12 3635666 CLAGWOOFIWGNIU-UHFFFAOYSA-N 469.559 5.220 0 40 JKAB Cc1cc(Cl)ccc1S(=O)(=O)Oc1c(Br)cc(Br)c2cccnc12 3670674 BUZRRMRBBOPQHT-UHFFFAOYSA-N 491.588 5.489 0 40 JKAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCCC4(CCCCC4)C3)cc2c1 6408911 MNYVSLBFCYWYFP-SANMLTNESA-N 482.632 5.007 0 40 JKAB CCOc1ccc(Br)c(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)c1 8397607 AWJJCCYKDWJYRK-UHFFFAOYSA-N 473.414 7.607 0 40 JKAB O=C(CN1CCCCC1)Nc1sc2c(c1C(=O)c1ccc(Br)cc1)CCCC2 8445911 NPGFEYWEEVGZGY-UHFFFAOYSA-N 461.425 5.045 0 40 JKAB O=C(c1cc(-c2ccccc2)nc2ccc(Br)cc12)N1CCC(Cc2ccccc2)CC1 8455744 HUXFJDYHZBSHPZ-UHFFFAOYSA-N 485.425 6.759 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc54)sc3c2)cc1 8673745 HVMZIHUKLWOUOW-UHFFFAOYSA-N 489.622 5.629 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCSc1ccc(C)cc1 8737946 FCOSPDSKQHFLNE-UHFFFAOYSA-N 478.639 6.019 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2)c(C)c1 8766975 OTIAYYXJAVVUIN-UHFFFAOYSA-N 469.632 5.100 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S@](=O)c1cccc(C(F)(F)F)c1 8781944 GPTLGDRDSYWOFX-WJOKGBTCSA-N 462.876 6.644 0 40 JKAB CCCC[C@@H](CC)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 8788880 YACNQIPSKSZAOX-XXBNENTESA-N 496.648 5.491 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1F)c1cccc(Cl)c1 8810227 LXXYIXOZAMFNDB-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB Cc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21 8828267 OZZAUUZXZLBEAP-LJQANCHMSA-N 479.502 5.963 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCC)cc1OCC 8845809 KMCNONHGZDUSDS-NDEPHWFRSA-N 491.632 6.322 0 40 JKAB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2cccc3ccccc23)c2cc(Cl)ccc21 8922612 OCXDEKWFMVBFRG-NDEPHWFRSA-N 455.941 5.809 0 40 JKAB COc1cc([C@@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)ccc1OCc1ccc(Cl)cc1 9034107 WQLLNCUUWGGKHE-URXFXBBRSA-N 462.933 5.097 0 40 JKAB biogenic COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)C1=Cc3ccccc3CC1)CC2 9126312 IIWLXHQZVYDAMD-VWLOTQADSA-N 467.612 5.030 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4c(C)cc(C)cc4Cl)cc3n2)cc1 9226586 JUBAXLWHPRKNNS-UHFFFAOYSA-N 497.426 6.704 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3cccnc3)N3NC=NC3=N1)[C@@H](c1ccc(Cl)c(Cl)c1)O2 9293262 HMFSWPSVGQDBLL-FCHUYYIVSA-N 482.758 5.846 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2CC)cc1 9304872 SDQZWPSAERYCGR-HNNXBMFYSA-N 489.439 5.494 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(F)cc2)n(C)c2ccccc12 9355556 IOGOJCBCDWQWDH-WRGVRERRSA-N 460.552 7.291 0 40 JKAB COc1cccc(-c2cc(OC(=O)COc3ccc(Br)cc3)cc3sc(=O)oc23)c1 9430770 QONRDVKEEAPYOC-UHFFFAOYSA-N 487.327 5.277 0 40 JKAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 9445776 MLYUEWWTSPBMAB-UHFFFAOYSA-N 476.602 5.293 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1C 9469360 GAFHQNRAGPNRAT-QGZVFWFLSA-N 479.581 5.069 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3cc(=O)n4ccsc4n3)n2-c2ccccc2)cc1 9540382 QMNREIRUFBFVMJ-UHFFFAOYSA-N 473.627 5.594 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Cl)c1)C1c3ccccc3C2(Br)c2ccccc21 9546638 GGCXVGKYDXUUPD-ISQHLFTMSA-N 464.746 5.243 0 40 JKAB biogenic COc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OCC(=O)OC(C)(C)C)cc34)oc12 9547306 PEBZWHMTAIKIBZ-UHFFFAOYSA-N 498.531 6.602 0 40 JKAB biogenic COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C2CCCCC2)cc1OC 9561735 AVELHYLFXOPNJA-UHFFFAOYSA-N 466.607 5.507 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(C(=O)c5cccs5)CC4)cc3)sc2c1 9585591 LTSNUSUAMLPUAU-UHFFFAOYSA-N 461.612 5.824 0 40 JKAB CCOc1cc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)cc(OCC)c1OCC 9993497 DAOMEQFUNQBVRB-UHFFFAOYSA-N 494.975 6.905 0 40 JKAB COc1ccc(C)cc1-n1nnnc1S[C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 10021758 CVQRUTBIFMVMAC-HSZRJFAPSA-N 459.575 5.068 0 40 JKAB CC(C)c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2C(=O)CC(C)(C)C3)cc1 10076124 QMZAVIBGVCFTEP-UHFFFAOYSA-N 469.633 5.825 0 40 JKAB COc1ccc([C@H](NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)C(C)C)cc1 10763373 KYRZZYIOBSTHJM-XMMPIXPASA-N 476.602 5.201 0 40 JKAB CS(=O)(=O)c1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc4c(c3)CCCC4)sc2c1 10834932 QMENTFWRRBNMHE-UHFFFAOYSA-N 476.623 5.426 0 40 JKAB Cc1cccc(-n2c(SCC(=O)N3CCc4ccccc4C3)nc3cc(Cl)ccc3c2=O)c1 11539214 ADUQXCQMKPFWLN-UHFFFAOYSA-N 476.001 5.025 0 40 JKAB Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)N[C@H](Cc5ccccc5)C(=O)O)c(C)c4cc23)cc1 11865569 KRICIHIHWBROPF-RUZDIDTESA-N 495.531 5.178 0 40 JKAB biogenic O=C(Cc1cccc2ccccc12)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 12033738 KROYXLUSCHLEOP-UHFFFAOYSA-N 456.567 5.163 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(CCc1ccc(Cl)cc1)C(=O)C(F)(F)F 12492002 WBFYQZVWRHPGCO-LJQANCHMSA-N 472.960 5.525 0 40 JKAB CCCCCCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(c3ccccc3O)CC2)c1=S 12623131 OCYQMMQMRIWHIE-UHFFFAOYSA-N 486.085 5.800 0 40 JKAB Cc1c(C)c(C)c(COc2cc(O)c3c(c2)/C=C/CCCC(=O)CCC[C@H](C)OC3=O)c(C)c1C 12866932 PAWIGCHVLAGHSR-HCWHUNCVSA-N 478.629 6.995 0 40 JKAB Cc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cc(Cl)ccc2C)c1 12871174 NXCHAYZGZLAHLV-FQEVSTJZSA-N 456.999 5.111 0 40 JKAB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc(C)c(C)c3)CCC(=O)N2c2ccc(C)cc2)cc1OC 13042402 XTKZKGAVMNWHLG-UFHPHHKVSA-N 472.585 5.752 0 40 JKAB Cc1sc2nc([C@H](C)OC(=O)c3ccccc3Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C 13095198 RWIQVNOONMAQMG-ZDUSSCGKSA-N 487.503 6.282 0 40 JKAB C[C@@H](NC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O)c1cccs1 13117610 XZAUZTHHQHUDFG-MRXNPFEDSA-N 485.531 5.335 0 40 JKAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 13133898 JVSAGJUUJIUIJM-QHCPKHFHSA-N 482.001 5.285 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]c2-c2ccc(C)cc2)cc1 13145404 LCWYMWIOFLXNGJ-UHFFFAOYSA-N 457.555 5.820 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499283 MBZKZYQSIUGTKQ-XMMPIXPASA-N 464.658 5.644 0 40 JKAB CCC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500150 GAWAHBGTGCVOON-MHZLTWQESA-N 484.648 5.352 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500717 GOTCEENHBPIFIK-DEOSSOPVSA-N 490.627 5.569 0 40 JKAB CCCCCCOc1ccccc1/C=c1/sc2nc(-c3oc4ccccc4c3C)nn2c1=O 13644077 JHNQIOOYQQYMMC-CJLVFECKSA-N 459.571 5.379 0 40 JKAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)N[C@H](C)c4ccccc4)ccc3c2=O)cc1 13682022 ZBPKGDWSNQZOLG-QGZVFWFLSA-N 459.498 5.159 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)NCc2ccccn2)cc1 13838884 RMTQKIOTVSVGLA-SSEXGKCCSA-N 486.575 5.400 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)Nc1cc(C(F)(F)F)ccc1Cl 14137196 DRBNDXNTNBUCJA-UHFFFAOYSA-N 469.838 5.777 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(C(F)(F)F)cc1Cl 14278724 BTIUFGXESGYLLP-UHFFFAOYSA-N 487.497 6.145 0 40 JKAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1cccc(NC(=O)C(C)C)c1 14831763 PRGARHPZJYDGCN-UHFFFAOYSA-N 484.188 5.132 0 40 JKAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc(Br)ccc1Cl 16011360 KULLZMRGQBSUTN-UHFFFAOYSA-N 469.166 5.857 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(Nc3cccc(C)c3)s2)sc(C(C)=O)c1C 16051211 DNLDJHOIJSFVDG-UHFFFAOYSA-N 490.632 5.070 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC(c3ccccc3)c3ccccc3)cc2)cc1 16293332 DRSASJQCEKAVTF-UHFFFAOYSA-N 486.593 5.080 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)cc1 16293461 GCLYLWYXRSMRCY-UHFFFAOYSA-N 488.565 5.606 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c2ccccc2n1)N1CCN(c2cccc(Cl)c2)CC1 16492513 UOYPNAJOMNFAAE-UHFFFAOYSA-N 475.017 5.391 0 40 JKAB CCOC(=O)O/C(=C/c1ccc(OC)cc1)c1c(OC(=O)OCC)n(C(=O)OCC)c2ccccc12 17250668 MWLIAWYPZMNZEM-LTGZKZEYSA-N 497.500 5.861 0 40 JKAB CCOc1ccc(Nc2nc(NCc3ccc(C)cc3)nc3c2cnn3-c2ccccc2)cc1 17308033 SMLMCDBGUXICQQ-UHFFFAOYSA-N 450.546 5.878 0 40 JKAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)c1 19867820 FTSBQZCVQQMROY-UHFFFAOYSA-N 475.825 5.136 0 40 JKAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 20487147 JQMIUEQODFZHNA-IBGZPJMESA-N 452.576 5.073 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 20495178 MGIHSXIQYDOKIT-AREMUKBSSA-N 480.630 5.184 0 40 JKAB CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 20767145 OSSBMQPCOBTSBM-UHFFFAOYSA-N 454.979 5.296 0 40 JKAB O=C1N(Cc2cccc(C(F)(F)F)c2)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1 21653444 CHEDKFACLNWTMV-UHFFFAOYSA-N 464.440 5.176 0 40 JKAB CCOc1cc(CNC2C3CC4CC(C3)CC2C4)ccc1OCc1ccc(Cl)cc1Cl 22073740 CLASQWGBYFCUHV-UHFFFAOYSA-N 460.445 6.885 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(Cc2ccccc2)c1-c1ccc(OC)c(OC)c1 22565449 KIQZGCNPXWUKLH-UHFFFAOYSA-N 458.558 5.862 0 40 JKAB Cc1ccc(CSc2ncc(Br)c(C(=O)Nc3c(Cl)cccc3Cl)n2)cc1 27795446 GYUSWJQXLOOBAT-UHFFFAOYSA-N 483.218 6.399 0 40 JKAB O=C1NC(c2ccccc2)=NC1=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1 27986093 LOAMOCROELANPW-UHFFFAOYSA-N 457.407 6.624 0 40 JKAB COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)NCc2ccccn2)cc(OC)c1OC 29517485 RXTXROAZRCLEME-XMHGGMMESA-N 481.552 5.072 0 40 JKAB Cc1c(C(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)sc2ncn(C)c(=O)c12 29766078 XVOGVSHUBXLVBH-UHFFFAOYSA-N 457.389 5.048 0 40 JKAB CCOc1ccc(CCC(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1OCC 30851980 ZAUGXHVSFCKVCP-UHFFFAOYSA-N 456.435 5.773 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)c2nc3ccccc3c(C(=O)O)c2C1 32642141 AJWAAEKUJYXWRW-SXWSKBOKSA-N 464.348 7.623 0 40 JKAB COc1cccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)oc3C)nc3ccccc3c2=O)c1 32984708 QWMOCRLIOVMDAI-UHFFFAOYSA-N 489.984 6.303 0 40 JKAB O=C1N=C(Nc2ccccc2C(=O)O)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 35042905 GPRBIAZEYGVMOW-ZDLGFXPLSA-N 459.310 6.034 0 40 JKAB COc1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)ccc1OC(F)F 36617097 OZJYPEFLVJWGJM-UHFFFAOYSA-N 461.412 5.331 0 40 JKAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1 45992810 MKXHAPWXDGNIRZ-UHFFFAOYSA-N 493.606 5.890 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 49908108 FQDHNMDEXZELOD-OHMLLRHZSA-N 476.576 5.401 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 57640616 GAYPDNVRHPXIDQ-NDEPHWFRSA-N 492.627 5.279 0 40 JKAB Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccc4nc(C5CCC5)[nH]c4c3)[nH]c(=O)c2c1C 58202152 KCGMNLZLVFBRQF-CYBMUJFWSA-N 467.620 5.006 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)cc1 59459213 CQEXTNBYHVXEGC-UHFFFAOYSA-N 496.057 7.056 0 40 JKAB CC(=O)N(Cc1ccccc1C)c1nc2ccccc2n(CC(=O)Nc2ccc(C(C)C)cc2)c1=O 64791319 DEUBJUYUMSDPAO-UHFFFAOYSA-N 482.584 5.020 0 40 JKAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5)oc4C)ccn3n2)cc1 64977364 SCELTBGPCIHOJD-UHFFFAOYSA-N 454.530 5.354 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)NCc1ccc(Cl)cc1 67689438 RMQHOZWCLMBPFB-UHFFFAOYSA-N 484.408 5.160 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2ccsc2c1=O 67689840 MFDSKZRRSJLQBE-UHFFFAOYSA-N 489.981 5.038 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccccc1C 100032631 MQRZTVXEJZXIIN-QONNDPFASA-N 471.557 5.255 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)cc1 100857436 UOMVYJAYYHWFEK-DHYWSWINSA-N 466.581 6.412 0 40 JKAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 101127258 OTRMFXSWOBENJI-BDTNDASRSA-N 486.877 5.718 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn(CCCn4ccnc4)c(=N)c32)cc1OC 101132509 CRBJTYVJVJERPH-VWLOTQADSA-N 493.567 5.106 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N[C@H](c4ccc(C(C)(C)C)cc4)C3=C(O)C2)cc1 101956714 XDTGDEJLEUTKRX-KCWXNJEJSA-N 452.598 7.622 0 40 JKAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 102864376 OTRMFXSWOBENJI-BHIFYINESA-N 486.877 5.718 0 40 JKAB C[C@H](NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103012798 VCTLWRVWJKWCLW-ULDDNDJOSA-N 451.570 6.240 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2C)cc1C 107851892 LKMSDHVYUNUUDR-UHFFFAOYSA-N 486.593 6.457 0 40 JKAB CC(=O)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118917133 UEAHDXNBOHLSCM-OAPUVIEXSA-N 490.728 8.186 0 40 JKAB CC(=O)NC[C@@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)O1 136997243 NNRLQJLRICHBII-VUOHYNTNSA-N 499.736 6.412 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc(Br)c1O 215092909 MZPXCWRYADCGAT-OVCLIPMQSA-N 499.180 5.162 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 216460238 IFSKWGOAWQDUQE-UHFFFAOYSA-N 478.957 6.185 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222558970 NJBSSFBYKWVSOL-ZHRRBRCNSA-N 465.421 5.267 0 40 JKAB COc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1OC 222976791 MMYAYGSXKKFPEY-MRXNPFEDSA-N 495.447 5.275 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 222998578 NLFQJUQJSLWAPE-GOSISDBHSA-N 481.489 5.869 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 223097249 GMDHFULRTOXHQQ-SFHVURJKSA-N 465.034 5.354 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 223147079 CIEXMNLKBNNOKH-INIZCTEOSA-N 485.452 5.699 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 223181676 GGPFIJGPEHGQLG-QFIPXVFZSA-N 461.071 5.853 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 223308435 LHBDTIPEUUQQJK-AMGIVPHBSA-N 492.660 5.614 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223330260 LWWCQWMFTNYEAU-IBGZPJMESA-N 473.853 5.433 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1C(C)C 223349596 VMRYAQPFCMRRHJ-SFHVURJKSA-N 477.476 6.523 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1C 223405104 AUFMRVOQPPYVRP-QHCPKHFHSA-N 478.658 5.808 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2cc(C)ccc2C)cc1 223409242 BXLFWMJFEGCNPL-DEOSSOPVSA-N 478.658 5.610 0 40 JKAB CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223436390 GQQKOPHAZPVBNM-MHZLTWQESA-N 495.019 5.032 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc2c3c(cccc13)CC2)S(=O)(=O)c1ccccc1 223512232 CQSJEKRROYKQPA-UHFFFAOYSA-N 491.012 5.734 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n(-c2cccc(Cl)c2)c1C 223846059 HJWIPLWVFFCDBO-CLJLJLNGSA-N 489.044 6.334 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 223855338 XQHDBRRSIPTPRI-OAQYLSRUSA-N 485.839 5.749 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 223933552 CYUVHAHPKAZFEA-JOCHJYFZSA-N 479.448 5.713 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1 223960257 RHWHCVOVQDZUPW-RBUKOAKNSA-N 473.421 5.041 0 40 JKAB COCc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 223966473 GCESLMPTAJJMFR-UHFFFAOYSA-N 458.967 5.156 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 223967359 YHIKEHVLHZMQGS-GOSISDBHSA-N 451.032 5.704 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(Cl)cccc1Cl 223976582 UXYVGFUNAABFPC-CQSZACIVSA-N 486.237 5.242 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 224007952 DSCPPSAKOAUNGL-NDEPHWFRSA-N 488.628 5.021 0 40 JKAB COc1cccc(OCc2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2OC)c1 224254990 PYAVZHIOAQWCMX-UHFFFAOYSA-N 469.537 6.114 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)c1 224310869 AJDDLJTVMWLKDR-DQEYMECFSA-N 492.570 6.685 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccc4ccccc4c3)c2)cc1 224319236 PSJVSSMQRNYDFY-UHFFFAOYSA-N 483.564 6.637 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 224332189 FEFLKXYIDYXFIL-CLJLJLNGSA-N 471.651 6.874 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1ccccc1 224365631 BJVFLSMOIGSIDY-VMPREFPWSA-N 480.681 6.849 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224409200 BEIPCDJZYWDAJL-GOSISDBHSA-N 465.421 5.179 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)c1 224543735 VKKXAXCTHHDJAJ-DHIUTWEWSA-N 461.978 5.106 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccccc1C(C)C 224565379 RKMIDCVGAOEQQF-UHFFFAOYSA-N 468.391 6.803 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1 224617125 MNQOVGJQOHHNPZ-LOSJGSFVSA-N 457.555 5.623 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)cc1 224663188 HYISLBGDDZOQCH-FQLXRVMXSA-N 494.664 7.113 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3cccc(CN4CCCCC4)c3)ccc2C)cc1 224668556 XYZJPPSJXFWHNA-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1Cl 224898556 DYWQWULHDQNKTA-SANMLTNESA-N 497.466 6.091 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)ccc1F 224909143 FXKWFQAFSMSBBD-NSOVKSMOSA-N 478.596 6.650 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 224947064 RSUKTIVUJFGANS-SFHVURJKSA-N 481.489 5.787 0 40 JKAB COc1cc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Cl)cc3)o2)c(OC)cc1Cl 224965958 AOFNNCBXAVOYBS-UHFFFAOYSA-N 469.324 6.585 0 40 JKAB COc1ccc(CN(C(=O)CCCOc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224969548 DCECDWIIUFSFJZ-QFIPXVFZSA-N 466.622 5.029 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 225173542 XUSUFXLHHOPONC-IRXDYDNUSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 225268880 ZTBPGAMNSTWDCU-MSOLQXFVSA-N 495.447 5.493 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225344843 RZLGGWJMJRUPGQ-MHZLTWQESA-N 494.676 5.628 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 225461849 BTSBZBDGCQZXAK-AREMUKBSSA-N 497.010 5.414 0 40 JKAB C[C@@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)C1 225577154 ZHGGVIYOBVYZAL-HXUWFJFHSA-N 457.014 5.138 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225603405 SWDWNIJGMJAGKV-MBSDFSHPSA-N 479.448 5.875 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)N[C@H](C)CC)cc1 225687803 IIBDFKPHPNPJCY-UZUQRXQVSA-N 479.448 5.657 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)ccc1OC(C)C 225752291 OAYVIONSBIUCAL-UHFFFAOYSA-N 464.389 6.408 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2cccc3ccccc23)cc1OC 225861495 IUNMWWKXXOPCSN-JWGURIENSA-N 458.539 5.328 0 40 JKAB CN(c1ccc(CC(=O)Nc2ccc(Br)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225987264 QZNYYJCLGWZWFL-UHFFFAOYSA-N 493.810 5.109 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2C=Cc3c(ccc4ccccc34)N12 247802733 GYQNRUGZXLYVIO-GCFVYEKYSA-N 470.528 5.113 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 255932434 XMEMTSDVXYJPHI-UHFFFAOYSA-N 468.760 5.104 0 40 JKAB CN(C)CCOc1cccc(C(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)c1 257206361 BDAKAWXLTKUJQW-QHCPKHFHSA-N 486.538 5.403 0 40 JKAB CC(C)(Oc1ccc(F)cc1)C(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257221178 DNVDOVPNDZOPGX-GOSISDBHSA-N 456.945 5.622 0 40 JKAB Cc1cccc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)n1 257257943 KRSPHHRWLQEAFV-NVQXNPDNSA-N 492.019 5.002 0 40 JKAB O=C(CN1CCC[C@@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1nc(-c2ccc(F)cc2)cs1 257267611 MIAYOGWZRNFFGL-QGZVFWFLSA-N 495.601 5.508 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCC[C@@H](c4ncc(Cc5cccc(F)c5)o4)C3)on2)cc1 257274232 NKCJBXDDBUZETJ-LJQANCHMSA-N 461.493 5.088 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@H](Cc4cccc5ncccc45)CC3)CCOCC2)cc1 257321734 WCZZKPQXJCCFTM-QFIPXVFZSA-N 458.602 5.163 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2Cl)C1 257333487 YBTLNISVNWDSDV-LJAQVGFWSA-N 491.031 5.690 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 408548449 RVFHQSRIOFNXCJ-UHFFFAOYSA-N 472.566 5.627 0 40 JKAB CCc1s/c(=N\C(=O)C(c2ccccc2)c2ccccc2)n(CC)c1-c1ccc(C)c(C)c1 408561321 HSDOJMSFGCVYED-FLWNBWAVSA-N 454.639 6.675 0 40 JKAB CCc1ccccc1NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(C)c2)cc2cc(Cl)ccc21 408580385 QLKDAJJIHCUXQK-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC 408585081 CEOKMXGEBQUXJG-UHFFFAOYSA-N 466.865 5.127 0 40 JKAB COc1ccc(-c2c(C)nn3c(-c4ccc(OCc5ccc(Cl)cc5)cc4)cc(C)nc23)cc1OC 408599995 QKUZKGSHHBOCBG-UHFFFAOYSA-N 499.998 6.930 0 40 JKAB CCc1ccccc1N1C[C@H](C(=O)Nc2cccc(C(=O)Nc3ccc(C)cc3C)c2)CC1=O 408639862 GLMKALUFGYWDGR-JOCHJYFZSA-N 455.558 5.110 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1 408694823 MWMTUFSVYULVKJ-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 408923888 HSMHWIZHRUUBOQ-UHFFFAOYSA-N 493.676 6.553 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)ccc1OC(=O)c1ccccc1Cl 408987452 OTGBYKSLEGVEIT-KGENOOAVSA-N 477.900 5.311 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 409015640 OULLIUIDAKJUCK-HYARGMPZSA-N 462.933 5.723 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2cccc(C)c2C)cc1 409026811 YXHRTSWJDPIUHR-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccccc1 409066069 GWTVJWIKTDVEOS-JLPGSUDCSA-N 461.539 5.914 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2cccc(F)c2)cc1 409134849 PSKJKXIJDFSGJJ-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB CCOC(=O)c1ccc(COC(=O)c2ccc(COc3ccc(Br)cc3)cc2)cc1 409184140 XCGGQUCLNUKTPW-UHFFFAOYSA-N 469.331 5.562 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3cccc(Br)c3)n2C)cc1 409194428 BTNWDCHFOXZMLY-LCUIJRPUSA-N 463.400 6.233 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]32)cc1 409331936 FQXWVXXHVGYTOI-QTMWPNOBSA-N 493.559 5.142 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]21 409336532 OYWHPHAYAPTJGY-FGHDPXIGSA-N 459.973 6.914 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409356442 GNTUQGRKWWOTSY-QFIPXVFZSA-N 479.650 5.081 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O 409357022 IFKXNOXNTLWLFL-OEAKJJBVSA-N 460.555 5.530 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1c(C)cccc1C 409361913 QLFNHKLBJYUOGE-UHFFFAOYSA-N 495.501 6.386 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1 409379237 VZQUBIATFQJLEY-HSZRJFAPSA-N 485.005 6.086 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@@H]1[C@H]2C[C@H](O)[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C 521205714 FPALOOPZBKHSKG-AAOKHJTJSA-N 462.715 5.081 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2cc(O)ccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(C(=O)OC(C)(C)C)CCO3 585261620 WFORCHVDLCVSPP-UZGGCZOTSA-N 473.610 5.373 0 40 JKAB Cc1ccc(C)c(OCc2nc(-c3ccc(Cl)cc3OCc3ccccc3)ccc2C(=O)O)c1 585266013 YZFIDERYNYOTIV-UHFFFAOYSA-N 473.956 6.875 0 40 JKAB O=C(CC1CCCC1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582235 XHBKPEJXWCPMTM-MHZLTWQESA-N 454.614 6.211 0 40 JKAB COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)COc1cccc(C)c1 694546 DGWNRIOLIVGEJA-UHFFFAOYSA-N 459.329 5.580 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2ccc(Cl)cc2)cc1 870421 YMUGULQJCPFRLX-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)N[C@H](C)c2ccccc2)cc1 884237 BGDRSMSNBDFHBW-OAQYLSRUSA-N 485.653 5.791 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)NCCc2ccccc2)cc1 884275 ZMBKFSFDXFAEJU-UHFFFAOYSA-N 485.653 5.273 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)n2)c1 912299 NFXDIUMAHPOIDE-UHFFFAOYSA-N 476.583 5.788 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cnccn2)cc1 921868 YDFRSBFBBSBPDG-VWLOTQADSA-N 476.646 5.494 0 40 JKAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccccc2Cl)n1-c1ccccc1 924710 MHWXOSUEWPRWSG-UHFFFAOYSA-N 480.977 5.239 0 40 JKAB Cc1nc(C)c(C(=O)N(c2cccc(Cl)c2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)s1 1364973 NLWCMVCGEHZFJE-YADHBBJMSA-N 484.021 5.097 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccco1)c1ccc2c(c1)OCO2 1382736 CMNCARPSVPCIBG-QHCPKHFHSA-N 466.921 5.109 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nc3ccccc3o2)c1C 1844580 YVLHCBQZTRRMQT-ZHACJKMWSA-N 453.325 6.771 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccccc1Br 2051890 COCGLUNNVXRQEP-UHFFFAOYSA-N 472.136 6.272 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1cccc(Cl)c1 2084327 TXOVIXJWBHPLRI-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccc(COc2ccc(Br)cc2)c1 2112708 JERGSIUBSIEOAR-UHFFFAOYSA-N 479.418 6.266 0 40 JKAB Cc1c(CC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 2121211 JFOFGAMBYXIPGO-UHFFFAOYSA-N 479.916 5.034 0 40 JKAB biogenic CCCCOc1ccc(-c2nc(SCC(=O)OCC)c3c4c(sc3n2)COC(C)(C)C4)cc1 2230976 HKGVRUMNTBRDGV-UHFFFAOYSA-N 486.659 6.044 0 40 JKAB CCN(CC)c1ccc(-n2c(N)c(C(=O)NCc3ccccc3Cl)c3nc4ccccc4nc32)cc1 2246683 LXOUURWFXJHGBV-UHFFFAOYSA-N 499.018 5.586 0 40 JKAB CSc1nc(N2CCOCC2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CC(C)(C)OC4 2349043 FNSVWGFSEUJVOK-UHFFFAOYSA-N 478.643 5.316 0 40 JKAB Cc1ccc(CN2CCN(c3cc(C(C)(C)C)nc4c(-c5ccccc5)c(C)nn34)CC2)c(C)c1 2402414 ZJWCUQCEZZOVHQ-UHFFFAOYSA-N 467.661 5.941 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](Sc1nnnn1-c1ccccc1)c1ccccc1 2620865 HYFFRNZYXWGZSN-IBGZPJMESA-N 455.465 5.153 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2704522 BUWRCVGRZYNKBC-DEOSSOPVSA-N 459.473 5.090 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3cc(C)ccc3C)nc3c(oc4ccccc43)c2=O)cc1 2713541 FKBFMFWURGRRMA-UHFFFAOYSA-N 483.593 5.847 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2741517 YOGZKAVOGWQKEX-MRXNPFEDSA-N 474.582 6.499 0 40 JKAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(Cl)cc2)cc1 3006349 ZPFGKZQTUSFECS-QHCPKHFHSA-N 482.964 5.576 0 40 JKAB COc1cnc(SCc2cccc(C(F)(F)F)c2)nc1Oc1cc(Cl)cc(Cl)c1 3051257 YDSHOXMUWZSVKE-UHFFFAOYSA-N 461.292 6.895 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 3181685 FRFVNXCROQQREK-UHFFFAOYSA-N 472.847 5.551 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2ncc(C(F)(F)F)cc2Cl)sc2c1CCCC2 3304711 RPBVSTFHWYHECC-SNVBAGLBSA-N 492.972 5.990 0 40 JKAB COc1ccc(-c2nnc(SCc3nc4cc(Cl)ccc4c(=O)[nH]3)n2C2CCCCC2)cc1 3347996 IJTCEDMLDAWSFB-UHFFFAOYSA-N 482.009 5.641 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)n2CC(C)C)cc1 3362892 JSJHYBPYSHRTKZ-UHFFFAOYSA-N 478.618 5.644 0 40 JKAB CC(=O)O[C@@H]1C[C@@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@]32C)[C@@H]2C1=CO[C@@H]2OC(C)=O 5553628 VYIQDOVNWPEWRJ-WIQKQMBDSA-N 488.665 5.377 0 40 JKAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1c2ccccc2-n2cccc2[C@H]1c1cccnc1 6468755 UAZQZAONUXSURN-JOCHJYFZSA-N 455.461 5.189 0 40 JKAB in-vitro COc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)CC(c3ccccc3)c3ccccc3)c2)cc1 8452585 TUWCSNTWZFRJKM-UHFFFAOYSA-N 484.983 6.762 0 40 JKAB Cc1ccccc1OC[C@H](O)CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31 8453892 ISIWOFICMJUWIO-YWEHKCAJSA-N 458.646 6.130 0 40 JKAB CCOC(=O)[C@H]1CCCc2c1[nH]c1c(C(=O)N(C(=O)NC3CCCCC3)C3CCCCC3)cccc21 8453977 HQQZRTAHWJLNBM-DEOSSOPVSA-N 493.648 5.968 0 40 JKAB CCN1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(OCc3csc(C)n3)c2)CC1 8747397 VMQWEQGDQCBMTH-UHFFFAOYSA-N 471.026 5.078 0 40 JKAB CCCCOc1cccc(C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)c1 8831839 SPMMYWWDHJEUKU-UHFFFAOYSA-N 471.409 7.701 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1sc2ncccc2c1OCc1ccc(Cl)c(Cl)c1 8857326 HKDURFLHINAGLQ-UHFFFAOYSA-N 463.773 7.088 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(OC)c(Cl)c3)sc2c1 8903319 SPFRTXFNHGDUJB-UHFFFAOYSA-N 477.995 5.042 0 40 JKAB COc1ccc(Cl)c(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)c1 8915821 SHGCZRQJRCLSMB-LJQANCHMSA-N 475.976 5.606 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OCc4ccccc4Cl)cc2)N3)C1 8919666 XHSCKKVYEALVMC-DFBJGRDBSA-N 495.088 7.951 0 40 JKAB COc1cc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)ccc1OCc1ccc(Cl)cc1 9009779 DULXTIRYPJNKLK-UHFFFAOYSA-N 499.954 6.692 0 40 JKAB COc1cccc(CSc2nc(-c3cccc(Cl)c3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116379 QJVZQOYUDXIMIR-UHFFFAOYSA-N 492.000 5.990 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c2ccccc2S1 9206375 JTVYPTDWCSAUJY-KRWDZBQOSA-N 491.617 5.478 0 40 JKAB COc1ccc(C(=O)Nc2nnc(SCc3cccc(C(F)(F)F)c3)s2)c(OC)c1 9366788 XBRATDCVOSHRCT-UHFFFAOYSA-N 455.483 5.119 0 40 JKAB Cc1ccccc1COc1ccc(-c2onc(C)c2-c2ccc(Br)cc2)c(O)c1 9410283 APLPPUMKFKKEJU-UHFFFAOYSA-N 450.332 6.673 0 40 JKAB biogenic O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 9443804 PFRRDZFEXLNNTC-UHFFFAOYSA-N 499.617 5.449 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccc(Br)cc1F 9446218 AKTUICLDXGWLHR-UHFFFAOYSA-N 487.419 7.058 0 40 JKAB CC(C)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)cc1 9453348 LAXIEEVMFTWZMP-QHCPKHFHSA-N 452.535 6.276 0 40 JKAB Cc1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)cc1Cl 9578248 CYKVZDCOLCDSML-UHFFFAOYSA-N 485.009 6.407 0 40 JKAB CCOc1ccc(-c2nnc(S)n2CC(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1 9686538 SFWVVAJQCHKIFV-UHFFFAOYSA-N 465.604 5.012 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(C(C)C)cc1 9856077 STJHAUYQKWJDSL-UHFFFAOYSA-N 482.580 5.702 0 40 JKAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1cccc(C)c1 9934738 VMQRDWJHDKFMHJ-HHHXNRCGSA-N 495.583 5.410 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1cc(C)n(C2CC2)c1C 9963145 KMODLNXVRGFJPX-UHFFFAOYSA-N 483.688 5.928 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](Sc2nncn2C2CC2)c2ccccc2)sc2c1CC[C@@H](C)C2 10214149 OLBASYBNCSIWEN-VFNWGFHPSA-N 496.658 5.448 0 40 JKAB COCCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1 10239476 JTDCZZDILXIWTQ-UHFFFAOYSA-N 478.643 5.072 0 40 JKAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCC(c2c[nH]c3ccccc23)CC1 10884186 UZODRBXDRLIDRK-UHFFFAOYSA-N 454.574 5.014 0 40 JKAB C[C@@H]1Cc2nc(SCC(=O)Nc3cccc4ccccc34)n(Cc3ccccc3)c(=O)c2S1 11726620 BDPSXHKVXRPUET-QGZVFWFLSA-N 473.623 5.212 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1cccnc1 11852559 QZJIDEFRERTWOZ-DSWMSDEYSA-N 465.615 7.220 0 40 JKAB O=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2cc(OCc3ccc(Cl)cc3)ccc12 11868110 HHAZPRIKBUVIKQ-UHFFFAOYSA-N 465.254 7.365 0 40 JKAB biogenic COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccc(Oc2ccccc2)c1 12289296 VEOSZGXXUOCBSH-DEOSSOPVSA-N 453.502 5.007 0 40 JKAB Clc1cccc(-n2c(SCc3csc(-c4ccccn4)n3)nnc2N2CCCC2)c1 12482144 HDHNZMGOOHSTQD-UHFFFAOYSA-N 455.012 5.332 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(Oc2ccccc2)cc1 12564977 KBBOOFUFVLYSBV-UHFFFAOYSA-N 462.546 5.365 0 40 JKAB Clc1cccc(CSc2nnc(Cn3cnc4ccccc43)n2-c2ccccc2Cl)c1 12565474 GQHYZLZGXDHRDA-UHFFFAOYSA-N 466.397 6.264 0 40 JKAB COc1ccc(CN(C)C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)cc1OC 12820076 BLDOKBYHJFPNOC-UHFFFAOYSA-N 459.571 5.065 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](C(C)C)N1C(SCc1cccc(C(F)(F)F)c1)=N2 12856244 UFEADDRHDKUHJS-IBGZPJMESA-N 477.508 5.271 0 40 JKAB O=C(Nc1ccc(Br)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12977188 NONPMWGSOWCPJG-UHFFFAOYSA-N 460.759 5.181 0 40 JKAB CSc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCOCC2)cc1 13059203 KVQGMFPMFBYEHE-QHCPKHFHSA-N 452.645 5.761 0 40 JKAB Cc1cccc(C)c1Nc1nn(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(=S)s1 13073381 KMSKRZYOOXYEFS-UHFFFAOYSA-N 480.585 5.228 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1 13497879 XPNAEFBSUVSKFF-AREMUKBSSA-N 480.605 5.662 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498518 SQVDXUBQENKQES-HHHXNRCGSA-N 484.648 5.728 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(C)n12)C[C@@H](C)CC4 13499682 XPYDCLNTVSAGNS-ZDUSSCGKSA-N 451.621 5.065 0 40 JKAB Cc1cccc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 13500316 HVDPDWMOJOCIAC-SANMLTNESA-N 470.621 5.338 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CCC(=O)Nc2ccccn2)c2ccccc2C)cc1 13501495 XKZDFJPFKIYRFI-LJAQVGFWSA-N 498.627 5.250 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)[nH]c2-c2ccc(C)cc2)cc1 13526255 IGDXAHPUNUCRFY-UHFFFAOYSA-N 483.681 7.280 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)NCc2ccccn2)cc1 13838887 RMTQKIOTVSVGLA-PMERELPUSA-N 486.575 5.400 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C)c(C)c3)cc2)c(C)c1 13936316 UIBWQBHRKPAPCD-UHFFFAOYSA-N 453.633 5.838 0 40 JKAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 14117458 BJZOKIJBGHTIIA-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc1Cl 14270863 RATVEHVDWZWSCL-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl 14277765 HKMPPTSDSCENCJ-UHFFFAOYSA-N 492.156 6.825 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 14396799 BFKUYCYTLTWITI-UHFFFAOYSA-N 452.576 5.210 0 40 JKAB COc1ccc([C@H]2CC(=O)Nc3sc4c(c32)CC[C@H](C(C)(C)C)C4)cc1OCc1ccccc1F 15106491 WAHZXCYLGQNCQF-PZJWPPBQSA-N 493.644 7.100 0 40 JKAB Cc1nc2cc(NC(=O)c3cc(S(=O)(=O)Nc4ccc(C)c(C)c4)ccc3Cl)ccc2o1 15541080 RKZASRNYUHZCDK-UHFFFAOYSA-N 469.950 5.460 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 15882437 JABAODWFUYTQPO-UHFFFAOYSA-N 485.590 6.016 0 40 JKAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1sc2cc(Cl)cc(Cl)c2c1Cl 16035778 FNYWKOFTOGKLCD-UHFFFAOYSA-N 496.843 6.500 0 40 JKAB Cc1c(OC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)ccc2c(-c3ccccc3)cc(=O)oc12 16042386 ZEPHNJVZDCJDLZ-AREMUKBSSA-N 485.536 5.625 0 40 JKAB biogenic C[C@H](OC[C@H](O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1 16043659 ICEYOUKMGLFQNF-RBISFHTESA-N 480.048 5.427 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4cccc(OCc5ccccc5)c4)c3)nc2c1 16610900 CMTKVHFLOUMYOU-OAQYLSRUSA-N 476.576 7.840 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1cc(=O)[nH]c2ccccc12 16684610 IBRMUWGHHJBFAF-JOCHJYFZSA-N 466.415 5.084 0 40 JKAB CC(C)N(Cc1ccccc1)c1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1 16768349 DQLBFOFBSKYWLF-UHFFFAOYSA-N 486.541 7.521 0 40 JKAB Cc1cccc(NC(=O)Cn2nc(CSc3ccccc3)n(-c3cccc(C)c3)c2=S)c1 16768742 SXYLQTQKXWGCLA-UHFFFAOYSA-N 460.628 5.951 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)c3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1 16789407 SUJXCRQIPYRYHM-UHFFFAOYSA-N 463.990 6.092 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2ncc(-c3cccc(Br)c3)o2)cc1 16841070 VCPYJSMREDAQKB-UHFFFAOYSA-N 461.337 5.012 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc2ccccc2c1 17083418 HBVBCNPMRVRKAR-HHHXNRCGSA-N 486.365 5.610 0 40 JKAB CCCCCCOC(=O)CCCCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 17861792 GGLPRZAWNPLQJN-SALAOISXSA-N 473.613 5.563 0 40 JKAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 18017323 CDQLDNJOBPZFQI-FQEVSTJZSA-N 468.582 5.543 0 40 JKAB COc1cc(CNC(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)ccc1OCc1ccccc1 18161108 DQSPYDIJUFPRFM-UHFFFAOYSA-N 488.613 5.210 0 40 JKAB O=C(CN1CCN(Cc2ccccc2)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 19371581 METSUTGWYWMTMM-UHFFFAOYSA-N 483.559 5.653 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 20105043 SNPTXRRWHUZFNC-RUZDIDTESA-N 480.630 5.179 0 40 JKAB COc1ccccc1-c1cc(C(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)no1 20137514 RRENKWALENFBMY-UHFFFAOYSA-N 471.344 5.771 0 40 JKAB COc1ccc(C(=O)N2C(=S)C(c3ccc(Br)cc3)=NC23CCCCCC3)cc1 20152316 GDLMMVLCTZRMDF-UHFFFAOYSA-N 471.420 5.781 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CSCc2ccccc2)cc1 20238992 HWFBDKNHJHOIAE-UHFFFAOYSA-N 480.655 5.547 0 40 JKAB COc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)C1c2ccccc2Oc2ccccc21 20352914 AZCJHHSJTCPTHG-KXUYPQTPSA-N 469.581 5.828 0 40 JKAB biogenic COc1ccc(Cl)cc1NC(=O)N1CCC2(CC1)N=C(SC)C(c1ccc(C)c(C)c1)=N2 20578553 MPIBXABWFLOFJB-UHFFFAOYSA-N 471.026 5.554 0 40 JKAB Cc1ccc(-n2ncc3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncnc32)cc1 20662172 NFUXECAJVUIVSY-UHFFFAOYSA-N 460.585 5.036 0 40 JKAB CCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(Cl)cc1 22073645 STJIFTLJDLGFMR-VZQOBPCUSA-N 488.499 7.666 0 40 JKAB CCCCn1nnnc1NCc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1 22109606 REPLXGFPWSXQIN-UHFFFAOYSA-N 494.821 5.479 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22430581 SLTLEWUKIJGLDB-JOCHJYFZSA-N 480.630 5.083 0 40 JKAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl)c1ccc(OC)cc1 22531010 BQEKWVVLTGCIRQ-HSZRJFAPSA-N 472.994 5.339 0 40 JKAB Cc1cc(NC(=O)c2cccc3c(Br)cccc23)c(C)cc1I 22716768 FDSYLANSKZSOHR-UHFFFAOYSA-N 480.143 6.076 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)ccc1NC(=O)c1cccs1 22751323 PRSDETVXWWLLJD-FMIVXFBMSA-N 492.984 6.883 0 40 JKAB Cc1ccccc1CSc1ncc(Sc2ccccc2)c(C(=O)Nc2cccc(O)c2)n1 32593886 AIQLZSNPCJONAS-UHFFFAOYSA-N 459.596 6.186 0 40 JKAB CCOC(=O)c1ccc2nc(-c3cccc(OC)c3)cc(OCC(=O)Nc3ccc(C)cc3)c2c1 32985721 NHUFUYHSQUIQBC-UHFFFAOYSA-N 470.525 5.413 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)N1CCC(Cc2ccccc2)CC1 33048883 OBZUQIPQHKLZHR-UHFFFAOYSA-N 471.988 5.198 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3ccc(Cl)cc3)nc2c1 33074196 TXRGHEQFHAIMEP-UHFFFAOYSA-N 492.044 5.725 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 33442009 AQVSHDSMGHNJML-HMAPJEAMSA-N 461.495 5.213 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)C(c1ccccc1)c1ccccc1 33621184 REIDAONJHDXCMY-UHFFFAOYSA-N 466.924 5.911 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)/C=C/c1cc(Br)cc(Br)c1OC 34955831 YMVDHAAZOLRODY-LXKVQUBZSA-N 467.201 6.386 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 35108825 SOFZWFGVELXNFR-UHFFFAOYSA-N 474.727 6.438 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2Cc1cccc(C(F)(F)F)c1 35400874 NOCDSNXWEQLQAF-UHFFFAOYSA-N 481.905 6.428 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccc(O)cc3)=NC2=O)ccc1OCc1ccccc1Cl 35645703 SEPGRJRBRBGAOU-OEAKJJBVSA-N 480.973 6.106 0 40 JKAB CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C 36265368 JZFSMVXQUWRSIW-JAQPGKATSA-N 456.711 7.234 0 40 JKAB CC(C)(C)c1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C3CC3)cc2)cc1 36614290 UBFCARIDRZXMJS-FCHUYYIVSA-N 467.535 6.808 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 44884703 ILUHLIUWHXRJQS-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 44949891 SQZPNFVRUNDIMU-XMMPIXPASA-N 487.021 5.667 0 40 JKAB COC(=O)CN1[C@@H](c2ccccc2F)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 49590420 CMQRMWRIVMLJJV-GOTSBHOMSA-N 455.327 5.277 0 40 JKAB Cc1ccc(O)cc1C1(c2cc(O)ccc2C)C(=O)N(Cc2ccccc2Cl)c2ccccc21 55104689 QNLQYORPZSVMBD-UHFFFAOYSA-N 469.968 6.249 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3n2)cc1 57315794 INLCRTHXOYGXNN-SAPNQHFASA-N 493.592 5.769 0 40 JKAB COc1c(NCCNc2cc(C(C)(C)C)cc(C(C)(C)C)c2OC)cc(C(C)(C)C)cc1C(C)(C)C 58268842 MGUBJGKMSWCZHX-UHFFFAOYSA-N 496.780 8.418 0 40 JKAB CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2c(C)cc(C)cc2C)nc1O 64774713 USCCSDNRROWFLD-IBGZPJMESA-N 479.606 5.027 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nc2ccsc2c(=O)n1CCC(C)C 67205309 OMHLBUZDVONDHP-UHFFFAOYSA-N 480.453 5.306 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1 71789661 PGOYMURMZNDHNS-YVVXJSSPSA-N 472.710 6.206 0 40 JKAB in-vitro COc1c(C(=O)Nc2ccc(CC(=O)NC3CCCCC3)cc2)cc2ccccc2c1Br 72260320 GXFJEJBUTURNLJ-UHFFFAOYSA-N 495.417 5.855 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NC[C@@H]4CCCN5CCCC[C@H]45)c(C)c3cc2c1C 79189386 CRQJLYHMKYQRQL-GBXCKJPGSA-N 464.606 5.086 0 40 JKAB biogenic O=C(O)c1cc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c(Cl)cc1Cl 85342819 AKTWLZUKTYNYRH-UHFFFAOYSA-N 498.185 5.734 0 40 JKAB CC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12 100926664 TWUMTBKBPBAAGO-PDPQZYGGSA-N 475.588 6.019 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c3cc(Br)ccc3n2)c(C)c1 101987126 YYAVAIXCRFRQOA-JYLXEMOASA-N 477.446 6.836 0 40 JKAB COc1cc([C@@H]2C3=C(O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3onc(C)c32)ccc1O 102719237 YAVWQQZUWONIIK-FYSMJZIKSA-N 462.502 5.322 0 40 JKAB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102749420 UWYACZATRJHYMB-UODIDJSMSA-N 490.531 5.064 0 40 JKAB S=C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)N1CCN(Cc2ccccc2)CC1 107991459 FKAAXVZHCDAEFW-UHFFFAOYSA-N 471.453 6.066 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 138637594 UQDHJBBBNZEXGB-RPVQJOFSSA-N 479.791 5.625 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2F)C1=O)Nc1ccccc1 214358951 LZIJWIOFMANXQG-HYARGMPZSA-N 462.502 5.080 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1Cc1ccccc1F 214376394 VCDYRZWMMRSCLZ-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 222496050 LHLAIRPRYIEYNQ-AOMKIAJQSA-N 465.421 5.267 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cc(C)cc(C)c1 222501735 OMLZRXLIIVOTEG-PXDATVDWSA-N 470.679 5.267 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 222543400 UOCCMYQEULPZGI-XMMPIXPASA-N 485.024 5.098 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)N=C4S[C@@H](C)CN43)o2)c(Br)c1 222632734 QCKCIPWOIGMRCH-DLPLYFIVSA-N 454.393 6.002 0 40 JKAB COc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)C(C)C 223133994 NATVOELQEDHYND-RUZDIDTESA-N 479.020 5.261 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 223286040 ADOLPWNJHFVRHK-IBGZPJMESA-N 473.853 5.433 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 223329553 PFARDSOKGNMOFG-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223370779 MAPGXKQGNCYABC-GOSISDBHSA-N 462.204 5.396 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1cccnc1 223473466 NWZGRKULSIWIJE-KAYWLYCHSA-N 461.594 5.593 0 40 JKAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223574759 MARUMMZRQWZLAR-NDEPHWFRSA-N 474.601 5.151 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223598935 ZASSNCNDSYDYMK-RLWLMLJZSA-N 463.021 5.437 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 223632463 FMDQCUHESOXMAK-JOCHJYFZSA-N 477.070 5.553 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223815646 AXDDLMCVYIQUJD-XMMPIXPASA-N 456.602 5.226 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)cc2)S(C)(=O)=O)cc1 223827143 GIFWORFCZKFHAG-UHFFFAOYSA-N 484.577 6.113 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)OC)cc3)o2)cc1 223841791 GGMUCEIGUKERHR-FTJBHMTQSA-N 499.592 5.704 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 223974242 VFGAPSVAKRGXRR-KRWDZBQOSA-N 463.405 5.157 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224020733 SFHQCNJTZUCUSH-RUZDIDTESA-N 468.638 5.095 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 224088542 HWTVDBDQYYGHQG-QGZVFWFLSA-N 477.468 5.182 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1cccc(C)c1 224384565 SURZGINMQMFFRE-UHFFFAOYSA-N 464.776 7.185 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 224537936 ODBDXMONYUKUHG-QGZVFWFLSA-N 456.995 5.503 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224842887 ISGCSGKPNZYUPF-GDLZYMKVSA-N 468.641 5.545 0 40 JKAB CC[C@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc(OC)c(C)c1 225154541 ZHNNFNDIMZOYAH-QFIPXVFZSA-N 472.994 5.339 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 225249004 XSQBFZMUXSQVSE-IAGOWNOFSA-N 467.462 5.559 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 225282195 ZNKNMKDDTRPTHM-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 225310393 QKMYOOFUGDZHDG-ZWKOTPCHSA-N 479.448 5.828 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 225325362 AVAKJTRWDIGLID-HSZRJFAPSA-N 495.447 5.495 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 225528633 HIHROQLXAGLWAA-RDGATRHJSA-N 454.680 5.567 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 225616117 QRGOZCWTBVUDST-JTSKRJEESA-N 481.489 5.949 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 225641232 MAFVHJWKJPBPFJ-VFNWGFHPSA-N 453.385 5.397 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225643509 KKVBWCNJOJIMCD-GOSISDBHSA-N 465.421 5.403 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 225747858 XMAQFUSUBVERHB-VGSWGCGISA-N 479.448 5.711 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225758125 RMYSTCYPAGGQGS-LJAQVGFWSA-N 470.657 5.567 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@@H]2C=Cc3ccccc3N12 230065321 LSYXIWVSRQLKKR-UODPJZIASA-N 496.566 5.680 0 40 JKAB CCn1cc(-c2cc(C(=O)N3CCCC[C@@H]3c3ncc(Cc4ccc(Cl)cc4)o3)on2)cn1 257208883 BNXCEOHXOWJHJV-OAQYLSRUSA-N 465.941 5.158 0 40 JKAB O=C(CCC1CCCC1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)CC1 257216835 CWHFTRBBIPPUOJ-UHFFFAOYSA-N 475.073 5.701 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@@H](c4nccnc4Oc4ccccc4C)C3)CCOCC2)cc1 257230890 GEJXGPSEOGFHDE-HSZRJFAPSA-N 471.601 5.340 0 40 JKAB CC(C)(C)C1CCC(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)CC1 257264829 LWDLRBHUPOWZJV-KOIUSHDPSA-N 485.116 6.199 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cccc(Cl)c2)Cc2c(F)cccc2F)C1 257281696 OQNWRUZNBMMLFX-JWQCQUIFSA-N 486.946 5.002 0 40 JKAB O=C(CCn1cnc2ccccc21)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257342971 ZQUQIAQTXGWVGO-QFIPXVFZSA-N 467.495 5.589 0 40 JKAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 260833356 VJZYDLTUTSYFEE-HOCLYGCPSA-N 482.249 5.946 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 408551484 ICZIJOVWIYKAFY-FQEVSTJZSA-N 466.603 5.175 0 40 JKAB Cc1ccc(NC(=O)COc2cccc([C@@H]3SCC(=O)N3c3ccc(Cl)cc3)c2)cc1Cl 408557723 ONMXCEXKHSQYJH-DEOSSOPVSA-N 487.408 6.098 0 40 JKAB COc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OCc1cccc(F)c1 408607351 KCLOADPLHSJBDO-UHFFFAOYSA-N 464.762 6.750 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(Cl)cc2CNc2ccc(F)c(Cl)c2)cc1Cl 408611561 TWPKMQCSLSFOFK-UHFFFAOYSA-N 467.755 6.724 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2ccc(Br)c(C)c2)cc1OC 408624289 VJMRWWNEBIHLPS-UHFFFAOYSA-N 490.135 5.022 0 40 JKAB CCc1nnc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)O)o1 408631315 HKLBJBUNKDIVLT-MFOYZWKCSA-N 485.776 6.389 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3)cc2)cc1 408642345 OCOXQIFLHOEZLR-INIZCTEOSA-N 455.341 6.086 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1cccc(F)c1 408814201 RXXSGUSRKAXHLN-NVMNQCDNSA-N 466.328 5.232 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(Br)cc1 409100442 NIOYTDANNRLHEG-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 409112100 AYKKZMMODNFDHZ-UHFFFAOYSA-N 471.022 5.662 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409117751 MQEVIMVWHCXIRX-UHFFFAOYSA-N 450.793 7.463 0 40 JKAB Cc1ccc(NCc2ccc(C(=O)OCC(=O)c3ccc(OC(=O)c4ccc(C)cc4)cc3)cc2)cc1 409176385 MDEWWZWOAVLXPU-UHFFFAOYSA-N 493.559 6.174 0 40 JKAB CCCOc1c(I)cc(CNc2ccc(Br)cc2)cc1OCC 409198502 GSYAMPOLJXIHMH-UHFFFAOYSA-N 490.179 5.853 0 40 JKAB CCCc1nc(COc2ccc(C)cc2C)c(C(=O)O)cc1-c1ccc(Br)cc1 585265113 GSFUPYKNTMAGQN-UHFFFAOYSA-N 454.364 6.358 0 40 JKAB OC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2ccc(OCCCn3cccn3)cc2)CC1 585272904 KNVJEQMZJMMMJH-UHFFFAOYSA-N 490.431 5.065 0 40 JKAB CC(C)c1nc2ccc(C(=O)N3CCCCCOc4ccccc4Oc4ncccc4C3)cc2[nH]1 643562741 NYKQLTNPWAGZAA-UHFFFAOYSA-N 470.573 6.079 0 40 JKAB CCN1CCCCCCCN(C(=O)c2cccc(OC)n2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582825 ZEUFLLLROLNMGP-RSXGOPAZSA-N 493.648 5.349 0 40 JKAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)N2CCN(Cc3ccccc3)c3ccccc32)CC1=O 1615054962 DGGPVBTTYJXENM-LADGPHEKSA-N 467.613 5.606 0 40 JKAB COc1ccc(CCNC(=O)c2sc3nc4c(cc3c2N)C[C@H](C(C)(C)C)CC4)cc1OC 691704 HGCUWWGJENIKSY-QGZVFWFLSA-N 467.635 5.019 0 40 JKAB Cc1nn(-c2ccccc2)c(OC(=O)c2ccc(Br)o2)c1Sc1ccccc1 936079 GOTAVOHAISUCFU-UHFFFAOYSA-N 455.333 5.907 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N(c1ccccc1)c1ccccc1 976596 ZJOIYEOWSVZQIF-UHFFFAOYSA-N 463.566 5.786 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1OC 1223804 LTKWXIZUMKFBTM-UHFFFAOYSA-N 458.587 5.545 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc2c3c(C)c(C)sc3nc(C(C)C)n12 1336262 DYNWFULEQMKTRT-UHFFFAOYSA-N 455.609 5.127 0 40 JKAB Cc1cc2nc([C@@H]3CCCN(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)C3)[nH]c2cc1C 1350302 MSICKTNDRIDZMN-CQSZACIVSA-N 450.892 6.263 0 40 JKAB COc1ccc(CCN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=O)NC2CCCCC2)cc1OC 1371087 NPYJAVOWWLDCHH-UHFFFAOYSA-N 491.632 5.249 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)C[C@H](C)CC5)cc1 1376517 IPFYSQVMBHVWSG-CQSZACIVSA-N 493.658 5.521 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)cc1OC 1413873 QPACYORRZFQZRO-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1 1454683 YHRSWUOFKZBVDI-DEOSSOPVSA-N 451.530 5.271 0 40 JKAB O=c1c2c(nc(SCCc3ccccc3)n1C1CCCC1)-c1ccccc1CC21CCCC1 1819443 GOIKCIMZSXALJX-UHFFFAOYSA-N 456.655 6.728 0 40 JKAB biogenic Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)c(C)c1 1838940 NDGZAKRJNRGEKT-UHFFFAOYSA-N 478.017 7.015 0 40 JKAB O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(OCc3ccc(Br)cc3F)cc2o1 2123774 RZLSIRZHPXOIEV-UHFFFAOYSA-N 493.284 6.047 0 40 JKAB biogenic Cc1cc2oc(=O)cc(COc3ccc4c(=O)c(-c5ccc(Cl)cc5)c(C)oc4c3)c2cc1C 2149843 FXTJBYOOIGNTJJ-UHFFFAOYSA-N 472.924 6.724 0 40 JKAB biogenic CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 2263749 LQKOADUGXJBAOC-IBGZPJMESA-N 491.060 7.140 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C(C)(C)C)C3 2274515 ANYOVEBXOVPIQF-GOSISDBHSA-N 454.705 7.271 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1cccc(Br)c1 2318446 ZZIMURYEBRMDLY-UHFFFAOYSA-N 492.485 7.263 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(-c2cccc(Cl)c2)c2nc3ccccc3nc12 2363617 ZDHXMCKLKDTZJY-KRWDZBQOSA-N 469.976 5.560 0 40 JKAB Cc1ccc(Cl)c(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 2436791 GKUSLRRXLXWXIE-UHFFFAOYSA-N 469.368 5.774 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1 2450008 ADHCEYFRAKWUFI-UHFFFAOYSA-N 450.539 5.580 0 40 JKAB C[C@@H](Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)Nc1cc(Cl)cc(Cl)c1 2613817 ARFZDLPBLPVPIL-LLVKDONJSA-N 476.410 6.078 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2 2691498 SVBCVNYSMBAOSG-UHFFFAOYSA-N 457.530 6.018 0 40 JKAB CCc1c(-c2cccc(OC)c2)nn(Cc2ccc(C(=O)OC)cc2)c1-c1cccc(OC)c1 2733429 UKQPZNJWCSCTFV-UHFFFAOYSA-N 456.542 5.632 0 40 JKAB O=C([C@H]1CCCN(Cc2cccc(Br)c2)C1)N1CCC(Cc2ccccc2)CC1 2734916 PPWMVZLWOMZRIF-QHCPKHFHSA-N 455.440 5.142 0 40 JKAB CCOc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(OC)c(OC)c2)N3)cc1 3012180 ZTBAWLYPLIPAEA-LAUBAEHRSA-N 490.482 5.212 0 40 JKAB O=P(Nc1cc(Br)cc2cccnc12)(Oc1ccccc1)Oc1ccccc1 3018585 GIHKGHQTUOUBEH-UHFFFAOYSA-N 455.248 6.675 0 40 JKAB CCCCOc1ccc([C@@H](CC(=O)c2ccc(OC)cc2)Nc2ccc(Br)cc2)cc1 3100884 NVYVPSLRORJKLK-RUZDIDTESA-N 482.418 7.063 0 40 JKAB COc1cc2c(cc1NC(=O)c1cc(-c3ccccc3Cl)nc3ccccc13)oc1ccccc12 3235336 DLENOFQEKCZSLL-UHFFFAOYSA-N 478.935 7.716 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(CC)cc3)nnc2-c2cccnc2)cc1 3253001 BJHURMCDBKHIQE-GOSISDBHSA-N 473.602 5.410 0 40 JKAB O=C(Oc1ccc(Br)cc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 3253577 YLGVDJJOZWWYQU-UHFFFAOYSA-N 493.206 5.150 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1Cl 3259191 ZXSJJJDLWGRRAI-UHFFFAOYSA-N 450.947 6.401 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(C(F)(F)F)c1 3297826 BXUPJTSDSTXSOE-UHFFFAOYSA-N 477.460 5.406 0 40 JKAB CCCCCCn1c(SCc2cc(=O)oc3cc(C)ccc23)nnc1-c1c[nH]c2ccccc12 3355396 RMQRWLIWQNFAQR-UHFFFAOYSA-N 472.614 6.714 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCc3nc4ccccc4s3)n2-c2ccccc2)cc1 3356525 ZBRHSJXQNPGQPQ-UHFFFAOYSA-N 471.655 6.683 0 40 JKAB CCc1cc2c(CSc3nc4scc(-c5ccc(F)cc5)c4c(=O)n3C)cc(=O)oc2cc1O 3433177 XNUQGDPYFQROJC-UHFFFAOYSA-N 494.569 5.468 0 40 JKAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc(Cl)c1OCC(=O)NC(C)(C)C 4489429 VDEMCWLXJPGNDN-WNPZUFKQSA-N 463.062 5.481 0 40 JKAB CC(C)(CN1CCCCC1)C(=O)C[C@H](SCCS(=O)(=O)O)c1ccc(Cl)c(Cl)c1 5854715 CCUSHBCCOCSMDD-SFHVURJKSA-N 482.495 5.127 0 40 JKAB CC(C)(C)c1ccc(C(=O)N(CCc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1 6075331 ANDHUAMBCUVXNS-UHFFFAOYSA-N 475.057 7.651 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccc(N(C)C)cc3)c2c1 6134989 KOWQKRYDHSBOFM-UHFFFAOYSA-N 460.578 5.795 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1cc(I)ccc1Cl 6407533 YWFDAJSIXWQQLD-UHFFFAOYSA-N 487.728 6.049 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 8383415 QXCJGOMVGPHVCY-UHFFFAOYSA-N 465.505 5.654 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)cc2)sc2nc3c(c(-c4cccs4)c12)-c1ccccc1C3=O 8411826 SPYYFHVPOKCXHY-UHFFFAOYSA-N 487.993 6.724 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3ccc(Cl)cc3)cc12 8439248 MYBLNPQOPFSUAG-UHFFFAOYSA-N 473.978 5.899 0 40 JKAB COc1ccc(Cl)cc1NC(=S)NC(=O)c1cc2ccccc2c(Br)c1OC 8833222 BPCYSCJGBHWBGY-UHFFFAOYSA-N 479.783 5.400 0 40 JKAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C(C)C)cc3)cs2)cc1 8851483 NYKXKSFLGZQKQY-UHFFFAOYSA-N 455.605 5.187 0 40 JKAB COc1cccc2c1O[C@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccccc3Cl)C[C@H]21 8922924 XDBFNGCWAOAKFD-KBMIEXCESA-N 494.931 5.306 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)nnc1-c1ccco1 9119794 IYPXKLIZCOBWII-JOCHJYFZSA-N 487.585 5.037 0 40 JKAB Clc1cccc(-c2nnc(SCCCCSc3nnc(-c4cccc(Cl)c4)o3)o2)c1 9189672 UZGKLJPTEHWVCG-UHFFFAOYSA-N 479.414 6.758 0 40 JKAB CSc1nc(NCc2cccnc2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 9282658 NTXNNSIKEXEBOO-UHFFFAOYSA-N 465.648 5.943 0 40 JKAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc(Oc2ccccc2)c1 9288226 ZPRSGJAESPPBFB-RUZDIDTESA-N 455.514 5.307 0 40 JKAB CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 9346184 NTBPQYPGQMEMBE-RPBOFIJWSA-N 484.650 6.590 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccccc2)nc2c(C)cc(Br)cc12 9371776 IOWJIYCGWQFFKI-UHFFFAOYSA-N 465.778 7.187 0 40 JKAB Cc1cccc(CSc2cn(CCNC(=O)c3ccc(Cl)cc3Cl)c3ccccc23)c1 9391975 DNCHJKDOVYIVAQ-UHFFFAOYSA-N 469.437 6.979 0 40 JKAB COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 9432218 VZOIPNUERYGHBI-JWQCQUIFSA-N 498.608 5.182 0 40 JKAB Cc1ccccc1-c1nc(NC(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)ns1 9591064 WYINOKNBAOEQSV-UHFFFAOYSA-N 499.046 5.669 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 9632923 HNXOXFKDRQIRDN-UHFFFAOYSA-N 456.980 5.389 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C 9662250 GVQQWAUTYGOMOD-BEFAXECRSA-N 481.622 5.188 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccc(OC)c2)c1 9749772 MDUHRKWWANDGOB-UHFFFAOYSA-N 499.592 5.493 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C(C)C 9812391 WSGVOHRGNULXBG-UHFFFAOYSA-N 477.996 5.562 0 40 JKAB COCCn1c(SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)nnc1-c1ccc(Cl)cc1 10028827 QNJGORFKDWFFCV-SFHVURJKSA-N 485.053 5.164 0 40 JKAB Cc1cccc(CNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 10447647 RYJSVTFESKOLQC-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB C[C@H](NC(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1nc2ccccc2[nH]1 11911186 LJAZAOOBMCVKCX-WRONEBCDSA-N 466.585 5.079 0 40 JKAB CCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OCC)cc4)=NN23)cc1 12193557 FYQZRWPJDDXPPI-VPUSJEBWSA-N 462.977 6.770 0 40 JKAB CC(C)Oc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 12195540 BRUZYYRYRGQGTO-NOZRDPDXSA-N 453.369 7.023 0 40 JKAB COc1cc(C(=O)Nc2sc(C)c(C)c2-c2nc3ccccc3s2)cc(OC)c1OC 12361190 WFZZBDAFRATSET-UHFFFAOYSA-N 454.573 5.920 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2Cl)C(=O)c2ccco2)cc1 12478620 SJUGOIMMUGULHT-RUZDIDTESA-N 480.992 5.774 0 40 JKAB O=C(N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1)N1c2ccccc2Sc2ccccc21 12499943 ASFGBQZJSNSBTD-UHFFFAOYSA-N 487.669 6.206 0 40 JKAB COc1cccc(C(=O)c2c(-c3ccco3)c3c4n(c(-c5ccc(Cl)cc5)cn24)CCCC3)c1 12542373 IYWKFUPTWVSOQU-UHFFFAOYSA-N 470.956 6.897 0 40 JKAB CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)c1CC 12565670 BSSAVBLQTOVFGA-UHFFFAOYSA-N 468.553 6.338 0 40 JKAB Cc1sc2c(c1C)C(c1ccc(C(C)(C)C)cc1)=NCC(=O)N2CC(=O)NC1CCCCC1 12833938 IHWGAOQWPAXFMI-UHFFFAOYSA-N 465.663 5.295 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1 12848241 UMNOESPOWOOAFJ-UHFFFAOYSA-N 472.998 5.007 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccccc3Cl)n(C3CCCC3)c2=S)cc1OC 13097597 ULQQKWIYCOTRIH-UHFFFAOYSA-N 473.042 5.956 0 40 JKAB Cc1cc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C 13498892 SRWWWUQYVVCLSC-HHHXNRCGSA-N 490.696 6.169 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nc(C3CCCCC3)nc3sc(C)c(C)c23)c1 13499943 QWVJPMSOTNMYKM-UHFFFAOYSA-N 456.633 6.348 0 40 JKAB O=C(Nc1ccc2[nH]ccc2c1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 13549428 QDNKKGHLNBERHN-UHFFFAOYSA-N 482.974 5.484 0 40 JKAB COCc1nn2c3c(cnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@@H](/C=C/c1ccccc1)C3 13638473 WVMHAMNBYFEVMA-YXBWYFRISA-N 469.541 5.018 0 40 JKAB Cc1ccc(-c2ccc(C(c3ccc(-c4ccc(C)cc4)o3)c3ccc(-c4ccc(C)cc4)o3)o2)cc1 13756709 MTENEEZUVKJAQL-UHFFFAOYSA-N 484.595 9.572 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccc(Cl)cc1 14069369 IOEOBDQXSNNMPH-UHFFFAOYSA-N 470.023 5.781 0 40 JKAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/c1nc2cc(-c3ccccc3)ccc2o1 14093524 RNNHMTAQDVWDLR-LNENJAERSA-N 453.951 5.183 0 40 JKAB Fc1ccc(-c2nnc(SCc3nc(-c4cccc(Cl)c4)no3)n2C[C@H]2CCCO2)cc1 14094925 FLAURIWXMIVXFV-GOSISDBHSA-N 471.945 5.259 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc(-c2ccccc2)cc1 14115686 XUZVBUUSHQKWEM-GOSISDBHSA-N 455.587 5.312 0 40 JKAB CCc1ccc(-c2nc3cc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)ccc3o2)cc1 14278185 NQOWQNHVWUYBCQ-UHFFFAOYSA-N 486.527 7.083 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(C(C)(C)C)cc1)N(CCCn1ccnc1)C3=O 15671135 QPVRKIUNGMWILH-VWLOTQADSA-N 469.585 5.539 0 40 JKAB C[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 16035769 GTTIXROAKNPTQZ-PKVLTRFUSA-N 485.936 6.593 0 40 JKAB C[C@@H](OC[C@@H](O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1 16043656 ICEYOUKMGLFQNF-DFHRPNOPSA-N 480.048 5.427 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5ccncc5)n4C)cc3)sc2c1 16713369 GHSPQGVGDDTAEF-UHFFFAOYSA-N 472.599 5.193 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)cc1 16840624 AWKCDMWUAIUHFB-UHFFFAOYSA-N 482.565 5.457 0 40 JKAB Cc1cc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)ccc1Cl 16903277 OYESZBQPYOSCPT-WIYYLYMNSA-N 493.966 5.098 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)C[C@H](c3ccc(OC)c(OC)c3)Sc3ccccc32)cc1 17307824 LKRYFFZUPBDTHA-RUZDIDTESA-N 492.597 5.311 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)C(C)(C)CC(C)(C)C)cc3N2)cc1 18210236 GSWKVEIUKGZVDY-HKUYNNGSSA-N 466.548 5.839 0 40 JKAB O=C(COc1ccc(Br)cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19823542 BTQWODFYPFXWIA-UHFFFAOYSA-N 499.836 5.415 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 20244243 VZNPJUWTLUSEAT-MUUNZHRXSA-N 458.627 6.187 0 40 JKAB Clc1ccc(-c2nc3ccc(Cl)cn3c2CN2CCN(Cc3ccccc3)CC2)cc1 20366671 KDDYOKXEYMJYKB-UHFFFAOYSA-N 451.401 5.626 0 40 JKAB CC[C@@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20486322 HCDIBEUECPFAGG-MUUNZHRXSA-N 498.648 6.272 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 20492888 AENVGYGCVPGFHE-QFIPXVFZSA-N 480.630 5.083 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)COc1c(C)cc(Cl)cc1Cl 20611172 MRHHQNJQZXJXJH-UHFFFAOYSA-N 459.308 5.501 0 40 JKAB O=C(NC1CCN(Cc2ccccc2)CC1)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1 20646093 RCKBSIRIZXIXKO-UHFFFAOYSA-N 489.689 5.291 0 40 JKAB COc1ccccc1-c1c(C)oc2c3c(ccc2c1=O)OCN(C[C@@H]1CCCN2CCCC[C@H]12)C3 20762962 QSUZPFPANNDICT-GBXCKJPGSA-N 474.601 5.193 0 40 JKAB biogenic CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CCc1ncc(-c2ccc(F)cc2)o1 21381414 YIYFZDBEGYDIEW-UHFFFAOYSA-N 483.337 6.094 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 22429306 JMODUNKRRYKEKL-IBGZPJMESA-N 487.021 5.120 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c(Cl)c1 22708088 JQCWMYLQTLJCMP-UHFFFAOYSA-N 472.422 6.705 0 40 JKAB COc1cccc(-c2nn(Cc3cccc(C(F)(F)F)c3)c(-c3cccc(OC)c3)c2Cl)c1 22708689 KFZSEAQWSMHWMO-UHFFFAOYSA-N 472.894 6.955 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)c(Cl)c2)cc1 22755642 BAJRZHOEUKOVPH-UHFFFAOYSA-N 495.879 5.923 0 40 JKAB CCc1ccccc1N(C(C)=O)c1nc(CSc2nnc(Nc3cccc(C)c3)s2)cs1 23547499 UGBCVQDBUINWSL-UHFFFAOYSA-N 481.672 6.586 0 40 JKAB CCc1cccc2c(C(=O)[C@@H](Nc3ccc(NC(=O)CN4CCOCC4)cc3)c3ccccc3)c[nH]c12 23627679 GCJUTXSOURFWAH-LJAQVGFWSA-N 496.611 5.037 0 40 JKAB C[C@H]1C[C@H]1c1ccc(CN(C)C(=O)CSCc2nc3scc(-c4cccs4)c3c(=O)[nH]2)o1 24761381 OCNHLAZEELMYAZ-DZGCQCFKSA-N 485.656 5.321 0 40 JKAB COc1ccc(OC)c(CN(C(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)C2CC2)c1 25807886 QEZQPLPDHQWKQK-UHFFFAOYSA-N 451.544 5.008 0 40 JKAB O[C@@H](CNC1CCCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 28467349 HVTLKHSJKRSBIL-INIZCTEOSA-N 466.217 5.213 0 40 JKAB Cc1cc(-c2cc(C(=O)O[C@H](C)C(=O)N(C)Cc3cccc(F)c3)c3c(C)noc3n2)c(C)s1 28478410 VJBDPQQTFZDKNO-OAHLLOKOSA-N 481.549 5.220 0 40 JKAB CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 30755761 WVEDUHCOHBGKEZ-FQEVSTJZSA-N 458.602 6.766 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3C)c(Br)c2)cc1C 33467760 YDOQGZHFVAFKPT-UHFFFAOYSA-N 453.380 6.004 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c(C(=O)OCC)c1C 33654735 MUQBKEDSQFXEKO-UHFFFAOYSA-N 486.398 6.184 0 40 JKAB Cc1noc(-c2ccccc2)c1C(=O)Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12 35671375 HNJZTMUBEOXNTR-UHFFFAOYSA-N 456.885 6.533 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)c3c(C)noc3n2)cc1 36614241 IAXBIVJVYFMJAA-UHFFFAOYSA-N 453.502 5.262 0 40 JKAB CC(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 41006764 LYJYZVIBXGVETA-KMFVSHEXSA-N 484.596 5.127 0 40 JKAB CCOC(=O)c1sc(N2N=C3C(Cc4ccccc4)=CCC[C@@H]3[C@@H]2c2ccccc2)nc1C 51330501 CYCNITCDIOCQBP-UPVQGACJSA-N 457.599 6.125 0 40 JKAB CCc1cc([C@H](c2cccc(F)c2)N2CCN(c3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 54350370 ZTNNZTOTFJXSMS-NDEPHWFRSA-N 499.655 6.614 0 40 JKAB O=C(NCc1ccccc1)c1cccc(-n2ccnc2SCC(=O)c2ccccc2Cl)c1 57486265 ZDTNJJDODLHLET-UHFFFAOYSA-N 461.974 5.431 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2c(-c3ccccc3)c[nH]c2c1=O 57522987 UWRFPPGHSDQDDO-UHFFFAOYSA-N 476.602 5.240 0 40 JKAB NC(=O)c1cccc(Oc2ccc(NC(=O)c3csc(-c4ccc(Cl)cc4)n3)cn2)c1 58196058 RAZKXYPZLIYRIS-UHFFFAOYSA-N 450.907 5.002 0 40 JKAB CCOc1cc(/C=C(\C#N)C(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 59193986 CMVPZPJKCDAFEL-XDHOZWIPSA-N 466.320 6.401 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1F 59418209 MJLPOLOADYYROB-WSDLNYQXSA-N 469.921 6.308 0 40 JKAB O=C(Cc1cc2cc(Br)cc(Br)c2oc1=O)c1ccc2ccccc2c1 59474349 UUDVRIYOLQEQIV-UHFFFAOYSA-N 472.132 5.897 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3oc(-c4nc(-c5cccc(Cl)c5)no4)c(C)c3c2)cc1 64948490 RPBZZJNIZFAMMX-UHFFFAOYSA-N 495.944 5.921 0 40 JKAB CCOC(=O)Oc1c(OC)cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)cc1OC 96194195 LMAFVIMATLOXOU-UHFFFAOYSA-N 480.502 5.127 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccccc3)cc2)c(Cl)c1 96324431 HDBGZOYBHHZQCE-UHFFFAOYSA-N 491.016 5.495 0 40 JKAB COc1ccc(/C=C2/N=C(SCc3cn4cccc(C)c4n3)N(c3cccc(OC)c3)C2=O)cc1 96401083 DBRFSVWTXUEYSA-ZVHZXABRSA-N 484.581 5.337 0 40 JKAB CN1[C@H]2CC[C@H]1CC(N(CCc1c[nH]c3ccccc13)C(=O)c1cc(Cl)cc(Cl)c1)C2 100742833 GFEFZOCTULCHSB-SFTDATJTSA-N 456.417 5.785 0 40 JKAB CCOc1cc([C@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)ccc1OCc1ccccc1 101429110 LOBXZILJCKKSFP-HSZRJFAPSA-N 458.949 5.965 0 40 JKAB O=C(N[C@@H](CCCCOCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 104841155 KMQPPEZRVRMLME-SANMLTNESA-N 459.542 5.365 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1ccccc1Cl 107042302 HBEWKNBJYZSBKQ-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C[C@@H]3C(=O)O[C@H](C)[C@@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1 141851439 ZBGXUVOIWDMMJE-HZOSDPNFSA-N 492.591 5.630 0 40 JKAB CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 222517861 RAUZSPJQLXVRQS-XMMPIXPASA-N 475.460 6.182 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 222692201 SQVVWAWEMBUEON-NRFANRHFSA-N 485.839 5.666 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 222698237 BXMBHPZZQMAPOP-OAQYLSRUSA-N 469.840 5.911 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 222703675 RANNYOGQSZIXMG-FQEVSTJZSA-N 490.258 6.175 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1C(C)C 223291350 FWUYCJUULLBZPC-NRFANRHFSA-N 494.657 5.584 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223422156 OBTONYNQSZKLJP-AWEZNQCLSA-N 490.258 6.176 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 223479197 AHWURPKFSVFLPF-CUNXSJBXSA-N 493.047 5.582 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 223797931 GWKMPULYWDQKTP-JOCHJYFZSA-N 499.479 6.089 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223814966 WVUTWRCAYBLJPZ-SFHVURJKSA-N 475.054 5.058 0 40 JKAB CN(c1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)S(=O)(=O)c1ccc(Cl)cc1 223920061 YWYBFIWYDURVCK-UHFFFAOYSA-N 476.985 5.669 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223944855 ZJQSAEAFVLNZLB-HSZRJFAPSA-N 463.449 5.876 0 40 JKAB COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1COc1ccccc1C(C)(C)C 224170631 VBMDGMXUGQMUOL-UHFFFAOYSA-N 457.492 6.843 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 224212906 DJLHFARJVZQMLK-DNQXCXABSA-N 454.555 5.056 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 224285096 VGBLNZSELCMKBM-QHCPKHFHSA-N 493.500 6.093 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)c1 224293622 JPODTQKHFUOUOG-FTJBHMTQSA-N 456.615 5.935 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1 224364049 CWMPCQGUOZBSNY-RRPNLBNLSA-N 485.678 7.435 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccccc1 224365394 POOIOLXMKBCLPL-UHFFFAOYSA-N 451.566 6.507 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 224368369 ZQXRGDYOUQXGNJ-HSZRJFAPSA-N 477.045 5.579 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1 224373814 PPQUKWQUYCXIOK-GOSISDBHSA-N 495.447 5.351 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(C3CCCCC3)c2)N1c1ccc(Br)cc1 224514241 FCKVLJHTKJLCMS-DHIUTWEWSA-N 481.463 6.328 0 40 JKAB O=C(NCc1cccc(CN2CCCC2)c1)c1ccc(CSc2ccc(Cl)cc2)cc1 224590942 ZSFUDYYTTUQZAR-UHFFFAOYSA-N 451.035 6.158 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCCC1 224703813 UWZMVLAHGQQJFL-GOSISDBHSA-N 461.433 5.711 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 224809917 XNDSEGJMGFHVBL-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224843089 QLILOCMVYJZUQQ-SSEXGKCCSA-N 482.668 5.853 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 224901535 QOYNNGDBIYUDTJ-RUZDIDTESA-N 483.439 5.701 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 224902264 XQWKDOYHCLCTTQ-SFHVURJKSA-N 465.421 5.404 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224967395 INVZJEGJLQANGM-AREMUKBSSA-N 499.655 5.202 0 40 JKAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c1C 225127892 RQIKPZMCLIRMIP-RPWUZVMVSA-N 496.080 5.945 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 225157148 BHIILVKJASWGJW-JOCHJYFZSA-N 460.977 5.114 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 225163784 ZBBXGTGONVMRSR-FQEVSTJZSA-N 451.394 5.014 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)(C)C 225174391 ZBWYNDLXYIWKPN-HXUWFJFHSA-N 468.613 5.368 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225271829 SXRQOOOTCQMQBU-HZPDHXFCSA-N 485.839 5.666 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225302412 GEYPSDHWIYUVNS-HKBQPEDESA-N 496.695 6.325 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)ccc1OCC(C)C 225778869 IHSMXFRSUVRCFY-UHFFFAOYSA-N 459.970 5.238 0 40 JKAB Cc1cc(N2CCC(C)CC2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922416 MXBYPGLVQRZYDF-UHFFFAOYSA-N 456.015 5.421 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(N3Cc4ccccc4C3)cc(N3CCC[C@@H](C)C3)n2)cc1 225943976 ALBYGTDMUUKGEC-HXUWFJFHSA-N 472.662 5.028 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3cc(C)c(C)cc3C)Oc3cc(C)ccc32)cc1 260932897 NHDWCKMQSJUGCT-AMGIVPHBSA-N 492.641 5.062 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(F)cc1 408588458 WHQUUWASRFOOOO-UHFFFAOYSA-N 497.375 5.284 0 40 JKAB CC(C)COc1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1Br 408602954 PGRDHAGBRPXDKR-UFWORHAWSA-N 498.801 6.513 0 40 JKAB Cc1ccc(CN(CC(=O)NC(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 408607280 JQHNXUMWIIRJIF-UHFFFAOYSA-N 498.648 5.400 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)cc(Br)c1OC(C)C 408611526 SVJOSPWJMXPICE-UHFFFAOYSA-N 457.206 6.318 0 40 JKAB O=C(COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)Nc1ccc(Br)cc1 408661792 HVHWAYWYMMGLFR-UHFFFAOYSA-N 481.346 5.076 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)c(C)c2)cc1 408674790 HSZFGGFSQJZUHL-UHFFFAOYSA-N 492.956 5.005 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(NC(=O)c5ccccc5)cc4)cc3)C(=O)[C@@H]2C1 408688079 WALGDPWJOBASCY-JWQCQUIFSA-N 479.536 5.037 0 40 JKAB CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1 408826071 SPIPJSBEQZHKCY-FQEVSTJZSA-N 495.428 5.327 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccc(Br)cc1 408929562 KWZVTJBTTSWWJS-HYARGMPZSA-N 463.331 5.121 0 40 JKAB CC1(C)OC(=O)C([C@@H](c2ccc(OCc3ccccc3Cl)cc2)c2c[nH]c3ccccc23)C(=O)O1 409111972 ABQXTGSPPHAWQP-DEOSSOPVSA-N 489.955 5.985 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)c2ccccc21 409115339 LYXHOSGSLLDQLJ-XKZIYDEJSA-N 452.381 7.116 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c2ccccc2)cc1 409175516 ZVDFZIXWKIBZJY-VFCFBJKWSA-N 498.604 5.984 0 40 JKAB COc1ccc(CN2CCC(COc3ccc(C)cc3C)(OC)CC2)cc1OCCCn1cccn1 585275126 XRCXLLDEBBDOBI-UHFFFAOYSA-N 493.648 5.038 0 40 JKAB COc1ccc(C(C)C)cc1CN1CCC2(CCCCc3ccccc3OC[C@H](C)NC2=O)CC1 643563793 WAONUDUYNDZKBG-QHCPKHFHSA-N 478.677 5.711 0 40 JKAB O=C1CN(C(=O)CCCc2cn[nH]c2)CCCCCOc2ccccc2Oc2ccc(Cl)cc2N1 643567868 ASZWEBNMZMQYJM-UHFFFAOYSA-N 496.995 5.208 0 40 JKAB CC(C)(C)O[C@H](c1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1350709354 FIOKEAQPZIOPNE-LOSJGSFVSA-N 459.542 5.535 0 40 JKAB O=C(c1ccc(Oc2ccccc2)cc1)N1CCC2(CC1)Cc1ccccc1CN(CC1CC1)C2=O 1565552833 YHPMJSQUCJYGNP-UHFFFAOYSA-N 480.608 5.696 0 40 JKAB COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)cc1OC 865685 CKESSMPCOLWXPG-PBHICJAKSA-N 480.874 5.466 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2-c2ccccc2)c(C)c1 898641 ZATPNGRVGNRMLG-UHFFFAOYSA-N 461.566 5.366 0 40 JKAB O=C(OCC(=O)c1ccccc1Cl)c1ccc2c(c1)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O 992763 IIUFHZJLUQTOAJ-UHFFFAOYSA-N 487.817 5.199 0 40 JKAB O=C(NCCc1ccccc1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 999590 AXHPMGZJENLACM-OALUTQOASA-N 493.327 5.278 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1F 1331816 HLQOUUQCGIEPBH-MHZLTWQESA-N 472.585 5.829 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(C(=O)c1ccccn1)c1cccc(C(F)(F)F)c1 1339053 MYPZXTSZWHZMHH-HSZRJFAPSA-N 482.506 5.332 0 40 JKAB CCCC[C@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 2112847 LWNFZRHEJRSYIM-QFIPXVFZSA-N 475.541 5.515 0 40 JKAB biogenic COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 2216222 MTHWHINUWNCZGF-UHFFFAOYSA-N 480.977 5.239 0 40 JKAB Cc1ccccc1CSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCC1)Cc1ccccc1-2 2240546 CLQUKXQTJXOTCJ-UHFFFAOYSA-N 492.688 7.122 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1 2342996 RWSRYEODEUWNIK-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB CC(C)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2436288 NGVAIIWZADRYEF-GCJKJVERSA-N 482.374 5.403 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2cccc(C)c2)cc1 2450832 KHEMMWJTPUKPOT-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)oc2ccc(Br)cc12 2617856 HCAZNEXLMRQBKH-UHFFFAOYSA-N 492.376 5.013 0 40 JKAB C[C@H](Sc1ncnc2scc(-c3ccc(Cl)cc3)c12)C(=O)Nc1cccc(C(F)(F)F)c1 2647438 KRYIVMKCXHXJJT-LBPRGKRZSA-N 493.963 7.150 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3ccccc3Sc3ncnc4sc(C)c(C)c34)CC2)c1C 2658238 IVCAJYPCTICIOZ-UHFFFAOYSA-N 488.682 6.039 0 40 JKAB CCOc1ccc(C(=O)c2cn(Cc3ccc(C)cc3)c3cc(OC)c(OC)cc3c2=O)cc1 2693178 IQVAOFHJDDZHND-UHFFFAOYSA-N 457.526 5.005 0 40 JKAB CCn1cc(-c2c3c(nc4ncn5nc(-c6ccccc6Br)nc5c24)CCCC3)c(C)n1 2730886 QLUNJXPFVFZVKK-UHFFFAOYSA-N 488.393 5.173 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccc(F)cc4)c(C)c3-c3ccc(F)cc3)n2)cc1 2733373 IAPQPKQHXGDDHB-UHFFFAOYSA-N 459.521 6.925 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4cccc5c(Br)cccc45)cc3n2)cc1 2742922 FRCCUBNTTBYTBU-UHFFFAOYSA-N 487.357 5.987 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)sc2c1CCCCCC2 2749062 SRKSYLMHIMJNBS-HNNXBMFYSA-N 450.000 5.952 0 40 JKAB CC[C@@H](Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)Nc1nc(-c2ccccc2)cs1 2751131 DLKQJRFPHYSNGG-HXUWFJFHSA-N 488.642 6.193 0 40 JKAB CCCCCCc1cc2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)oc2cc1OC(C)=O 3218489 CIMJQVBBOHHNSM-UHFFFAOYSA-N 482.001 7.285 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(OC(F)F)cc3)c12 3352008 MKAXSASIXIBETE-UHFFFAOYSA-N 476.508 6.311 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nnc(-c2cccs2)n1-c1ccccc1OC 3358387 WVRLTIDOJDYXBY-UHFFFAOYSA-N 491.594 6.220 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)nnc1-c1cccs1 3373669 DOBFTJMVEMEXAI-UHFFFAOYSA-N 483.018 5.642 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3n2)cc1 3629476 FLOGZLRLXZUNBV-UHFFFAOYSA-N 498.814 6.648 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)cc1 3655627 XWYRYBHUBYNXAU-FQEVSTJZSA-N 455.554 6.810 0 40 JKAB O=C(Nc1ccc(Oc2cccc3cccnc23)cc1)c1cc(Br)cc(Cl)c1O 4015699 DMGUFSALAWTWEJ-UHFFFAOYSA-N 469.722 6.401 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)cc1 4122932 AUSVHFHJNNVCMW-UHFFFAOYSA-N 471.605 6.006 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)OC3CCCCC3)n2-c2ccccc2)cc1Cl 6280554 VHQXCIIULXWQEH-UHFFFAOYSA-N 471.026 5.809 0 40 JKAB CCOC(=O)c1ccc(NC2=C[C@@H](c3ccccc3Cl)N(c3ccc(C(=O)OCC)cc3)C2)cc1 8846747 RVOJWKOISXSAAG-SANMLTNESA-N 490.987 6.251 0 40 JKAB CCCc1oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc2c1C(=O)OCC 8871937 HVYONTFBGHUPCZ-UHFFFAOYSA-N 478.526 5.082 0 40 JKAB CC1(C)[C@@H]2CCC[C@@]1(C)CN2S(=O)(=O)c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1 8892123 GYBJCPSRCVWFRZ-REWPJTCUSA-N 482.980 5.460 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1 8898888 NEQOWFZRHBEEPF-UHFFFAOYSA-N 485.436 7.585 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)C(C)C)cc1 8900654 NWRWXTJJZDTMRJ-DEOSSOPVSA-N 456.546 5.022 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4c(C)cc(C)cc4C)C3)nc3ccccc32)cc1 8915840 YQQHNTZTIMNYOU-JOCHJYFZSA-N 469.585 5.570 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)c1 8921280 ULFNEXDDBDWOGD-UHFFFAOYSA-N 478.017 7.015 0 40 JKAB COc1ccccc1NC(=O)c1cc(SCC(=O)N2CCc3ccccc3C2)nc2ccccc12 9128280 NZDRGTNBTWJWOY-UHFFFAOYSA-N 483.593 5.173 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c1 9185554 BYUDYHWZQWGXMO-JTHBVZDNSA-N 469.766 6.353 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 9210718 QNXKAGMAAMFJAI-PMERELPUSA-N 473.620 6.684 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(C(C)C)c4ccccc34)C2=O)cc1 9264529 CFPGWERMMCCECZ-LPYMAVHISA-N 463.559 5.296 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccccc2)cc1 9309339 XLSNHQGRHITNJT-UHFFFAOYSA-N 468.941 5.466 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1cccc2ccccc12 9379933 DFOOCTZQRWWJOD-UBFVSLLYSA-N 454.913 5.544 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)Nc1nc2ccccc2s1 9391828 FGRXFCAJRMUTPB-UHFFFAOYSA-N 486.622 5.412 0 40 JKAB CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1ccccc1OC 9442889 HKXPXHBRSDOGAO-UHFFFAOYSA-N 488.569 5.612 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NCC(=O)N1CC[C@H](C)Sc2ccccc21 9469421 KLSIGXNCVWCCER-SFHVURJKSA-N 491.613 5.286 0 40 JKAB COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)Cc1cccc(OC)c1 9493161 IUBVIAHAZSGKLD-UHFFFAOYSA-N 487.339 5.222 0 40 JKAB COc1ccccc1N1CCN(c2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CC(C)(C)C3)CC1 9937680 RSXOZZNNJAQDEP-UHFFFAOYSA-N 492.023 5.364 0 40 JKAB COc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)cc1 9969230 WFISADOAOKFBRK-UHFFFAOYSA-N 479.587 5.047 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NC2CCCCCCC2)cc1 10336798 ZPCXELBXAZLIQO-UHFFFAOYSA-N 483.461 5.802 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3ccccc32)c(Br)cc1OCc1ccc(C)cc1 12469798 WRKXXBCSFNPIJM-ODLFYWEKSA-N 450.332 5.838 0 40 JKAB Cc1cccc(-n2c(S[C@H](C(=O)NC3CC3)c3ccc(F)cc3)nc3cc(Cl)ccc3c2=O)c1 12476518 NRDGNAFMEQNJLX-QHCPKHFHSA-N 493.991 5.599 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1cccc(C(F)(F)F)c1 12486699 QVZIHQAQKOCQON-UHFFFAOYSA-N 457.452 6.186 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@H](C)N[C@@H]2CCCc3ccccc32)c(Br)c1 12630879 BEOGAYAWHNPLBW-SCLBCKFNSA-N 466.217 5.514 0 40 JKAB COc1ccc(NC(=O)[C@H](Sc2nc(Cc3ccccc3)c(C)[nH]2)c2ccccc2)cc1Cl 12631970 QYCRTYLBHUUEKP-XMMPIXPASA-N 478.017 6.443 0 40 JKAB Cc1cc2nc(-c3cc(NC(=O)c4cncc(Br)c4)cc(C)c3O)oc2cc1C 12651596 VOZWZHXDCRYYCR-UHFFFAOYSA-N 452.308 5.535 0 40 JKAB COc1ccc(Br)cc1-c1nc(CN(C)CC(=O)Nc2cccc(C)c2C)cs1 12771832 YKRNALRKAKMNPT-UHFFFAOYSA-N 474.424 5.269 0 40 JKAB CSc1ncccc1C(=O)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 12778993 CRRBIGBSCBUXLJ-MRXNPFEDSA-N 490.448 5.515 0 40 JKAB COc1cccc([C@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@@H]2C(=O)Nc2ccccc2)c1 12861670 DOZSVQCGVUCPOT-FCHUYYIVSA-N 474.607 5.400 0 40 JKAB COc1ccc(-c2cc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1 12863156 CNDSJBLLOYFMIU-UHFFFAOYSA-N 456.542 5.242 0 40 JKAB CON(S(=O)(=O)c1c(C)cc(C(C)(C)C)cc1C)S(=O)(=O)c1c(C)cc(C(C)(C)C)cc1C 12944100 HPYWYCZSOPTCMF-UHFFFAOYSA-N 495.707 5.456 0 40 JKAB O=C(/C=C/c1cc2c(cc1Br)OCO2)Oc1ccc(Br)c(Cl)c1 12956497 WALZKERHXBKSGO-DAFODLJHSA-N 460.505 5.213 0 40 JKAB S=c1n(CN2CCC[C@H]2c2cccs2)nc(-c2ccccc2)n1-c1ccc(Cl)cc1 13070110 RBYNURPPNCDPGO-FQEVSTJZSA-N 453.036 6.580 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cc(C(C)(C)C)no2)nc2cc(Cl)ccc2c1=O 13149628 NEKFYAALHJAECI-UHFFFAOYSA-N 498.992 5.064 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499445 LMPHOZTZYPSNMZ-AREMUKBSSA-N 486.664 5.473 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 13499473 XVYMUPJACHGULJ-AZGAKELHSA-N 492.668 5.159 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2csc3c2CC[C@H](C)C3)cc1 13523782 ARCHRWMDDXCGHR-BVZFJXPGSA-N 488.609 5.416 0 40 JKAB COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@@H]4c2ccco2)cc1 13555146 VLDIAZVFYGXDGS-DEOSSOPVSA-N 490.523 5.097 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 14273586 QETVNXQXPCLLTA-BJMVGYQFSA-N 470.356 5.201 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(N2CCCCC2)cc1 14400267 OZIIMAINUQIKDE-UHFFFAOYSA-N 469.994 5.383 0 40 JKAB O=C(/C=C/c1cccc(Cl)c1)Nc1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1 16043980 QBVFXRQHPHQPAV-NYYWCZLTSA-N 496.710 7.566 0 40 JKAB COc1ccccc1NC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)Nc2ccccc2OC)c1 16323403 KYFVYVAGNHENQY-UHFFFAOYSA-N 490.604 5.817 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c1 16637106 UTCGZQHFBORVFO-UHFFFAOYSA-N 474.797 5.521 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2Cl)CC1 16681536 FBQBHJJILAKKFL-UHFFFAOYSA-N 488.813 5.757 0 40 JKAB Cc1nc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c2c3c(sc2n1)CCC3 16756544 GIYXMOOKFNENBD-UHFFFAOYSA-N 458.823 6.179 0 40 JKAB COc1ccc(NC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)c(OC)c1 16840628 SDDSNLRALGQFGE-UHFFFAOYSA-N 470.554 5.298 0 40 JKAB O=C(Oc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccco1 18155665 UNIBMVQXYNBIFT-TXFWVUOCSA-N 495.918 5.549 0 40 JKAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1cc(C)ccc1C 19708348 CKKPJOCKWVVUTK-UHFFFAOYSA-N 499.611 5.517 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 19856593 ZAYJZFXZYFYYSU-UHFFFAOYSA-N 485.049 6.133 0 40 JKAB Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3cccs3)c(=O)[nH]c12 20083031 QPMJJJVBHNSSAK-RUZDIDTESA-N 498.656 5.431 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1Cl 20453143 VJJUSEBRGNCNBI-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](c1ccccc1)c1ccc(C)cc1 20456643 RINRENDAUZFBEA-HHHXNRCGSA-N 492.641 5.088 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 20484627 IRLGJIPHDCBSDB-UHFFFAOYSA-N 468.644 5.756 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20494763 PBLXZBQTMSKLBZ-QHCPKHFHSA-N 490.547 5.477 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 20528729 QNOPOAKTNHURRO-GIJQJNRQSA-N 483.612 5.480 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccc(OCC)cc3)CC2)N=C1c1ccc(Cl)cc1 20578226 JGAJZFMBAKYWOO-UHFFFAOYSA-N 485.053 6.107 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)N=C1c1ccc(OC)cc1 20578241 RZFXWGYCPVUJHY-UHFFFAOYSA-N 450.608 5.291 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(I)cc4)cc3n2)cc1 20610480 RFCHPIPCAPLNBU-UHFFFAOYSA-N 482.325 5.401 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 20677845 DWFLHTPHKKIACG-AREMUKBSSA-N 495.957 5.632 0 40 JKAB C[C@@H](c1nnc(-c2cccs2)o1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22090823 MVJFQGJMGVIBDS-KRWDZBQOSA-N 466.557 5.545 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22347623 QHWLVQYZOZPSND-VWLOTQADSA-N 480.630 5.083 0 40 JKAB O=C(c1ccc(OCCSc2ccccc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 22527524 ORBMANHOTJODOY-UHFFFAOYSA-N 453.007 5.474 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)C2CCCCC2)cc1 22535478 WEGWYENPHGNHJP-QFIPXVFZSA-N 456.652 5.121 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)n(-c3nc(-c4cn(C)nc4C)cc(C(F)(F)F)n3)n2)cc1 22746327 MDWORBRPIFKGQS-UHFFFAOYSA-N 488.517 6.341 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cc(Cl)c(Cl)cc1Cl 26399201 YJFOYGVIUFDYSD-UHFFFAOYSA-N 461.798 5.382 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3oc4ccc(Br)cc4c3C)on2)cc1OC 27985299 RBRSVLBZUCXKOK-UHFFFAOYSA-N 457.280 5.428 0 40 JKAB CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1cc(=O)c2cc(OC)ccc2[nH]1 33067734 UKSRAVGVTLGWDS-UHFFFAOYSA-N 478.618 5.317 0 40 JKAB CCc1ccccc1N1C(=O)/C(=C/c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S 35041518 IINHLBHFVUBXHD-UNOMPAQXSA-N 460.407 7.222 0 40 JKAB CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccc2ccccc2c1 35242533 HXCBFWNYNMFQQQ-UHFFFAOYSA-N 496.676 6.311 0 40 JKAB C[C@@H](NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1)c1cc2ccccc2o1 39983583 YAKJZWRGPIFRHK-MRXNPFEDSA-N 475.595 5.222 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 44087483 GULZPMJBINUOTQ-UHFFFAOYSA-N 454.382 6.577 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](CC(C)C)c3ccccc3)ccc2Cl)c1 44844965 VLKAIOZJHVZEKV-QHCPKHFHSA-N 471.022 5.966 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(CN4CCCCC4)cc3)c2)cc1 44938927 KKZITYSFENRFHA-UHFFFAOYSA-N 454.614 6.453 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3ccsc3c2=O)c(C)c1 57488445 ZPBZZJHYVGPILV-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)Nc4c(-c5ccccc5)ncn4C4CC4)CC3)c2c1C 58154653 OGBTZRWBTKSVEN-UHFFFAOYSA-N 472.618 5.362 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccc(F)cc1 58822140 QBCFPNFKRCVXDN-XKZIYDEJSA-N 480.948 5.227 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(I)cc1 59400809 DJLWGSIDJDINHF-UHFFFAOYSA-N 459.127 5.581 0 40 JKAB CC(C)c1c(C(=O)Nc2cccc(COCC3CC3)c2)cnn1-c1ccc(C(F)(F)F)cn1 60104651 ZJWCOUULLJGHAQ-UHFFFAOYSA-N 458.484 5.588 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(Cl)cc1 100425258 KAUMIFVSHVICQL-FWUCURJTSA-N 499.054 8.470 0 40 JKAB Cc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)[C@@H](c4cccnc4)C3=C(O)C2)cc1 100426029 AQURXAZLEXEGHY-PBBNMVCDSA-N 481.552 5.805 0 40 JKAB COC(=O)Cn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cccc(Cl)c21 100910642 LOQYMZDKPIRNBZ-PNHLSOANSA-N 493.997 5.547 0 40 JKAB C[C@@H](NC(=O)c1ccccc1Cl)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 101715544 BTSTUTQOFGYAKH-HXOBKFHXSA-N 458.002 5.222 0 40 JKAB CC(C)Oc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)Cc2ccccc2)cc1 102374649 YBZTWLONZYHWKS-HKBQPEDESA-N 494.635 7.509 0 40 JKAB O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 102801523 AQPAZHNEHYWLPH-LRXQMTBVSA-N 461.517 5.130 0 40 JKAB CCCCCCOc1ccc([C@@H]2C=C(Nc3ccc(C)cc3)C(=O)N2c2ccc(C)cc2)cc1 103768120 QNDWFHWRIGSIEL-LJAQVGFWSA-N 454.614 7.346 0 40 JKAB COc1cc([C@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OC)c1OC 107559219 KHDVCLFGIJILCE-JTQLQIEISA-N 451.363 5.241 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(Cl)c3N3CCOCC3)o2)cc1C 107869708 KZFIFTKWWXUIRO-UHFFFAOYSA-N 469.994 5.180 0 40 JKAB CN1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)CC1 108131873 RRNIEZINWIVQEM-ZRDIBKRKSA-N 456.373 5.657 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118916290 QBMATBVSVDEOIR-DITUPGBJSA-N 487.080 7.021 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 118916291 QBMATBVSVDEOIR-JRSVJYJHSA-N 487.080 7.021 0 40 JKAB C/C(Cl)=C\C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 118918290 WLTCHRVAPMUZPR-WZDVZVCLSA-N 489.184 9.082 0 40 JKAB biogenic O=C(COC(=O)CCC(=O)Nc1ccccc1Cl)Nc1ccc(Oc2ccccc2)cc1 138509975 LUPDJQASOAYQLY-UHFFFAOYSA-N 452.894 5.033 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 223315448 HWQNLFMYCAKYCS-SFHVURJKSA-N 495.447 5.495 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223318111 HPDVGCFMVAODOQ-GOSISDBHSA-N 493.475 6.003 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C[C@@H]1CCCO1 223321796 QIPDEAPSEUTTGI-USCONSEESA-N 472.035 5.631 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)cc2C)cc1 223437404 PYDBFLWTWMZNEP-NRFANRHFSA-N 450.604 5.521 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C(=O)NCCC(C)C)c2ccccc2)cc1 223570304 ASZDFJIDECZJJZ-MUUNZHRXSA-N 493.047 5.824 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)cc1 223696511 BZXXPZFDEVMMLG-AJTFRIOCSA-N 460.593 5.231 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC)cc3)o2)c1 223783280 RINILUTVZZQVIV-RPBOFIJWSA-N 485.565 5.314 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223876609 HXJCIJNYGGOFDJ-GFCCVEGCSA-N 462.204 5.396 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1 223911561 SKMOXLJWCHDECZ-KAYWLYCHSA-N 484.625 5.983 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223998961 RSGFURFSEFTXLY-SFHVURJKSA-N 461.433 5.711 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1 224089819 KXKAWNLPMZPYSW-QGZVFWFLSA-N 477.468 5.263 0 40 JKAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 224180679 WOAUFRMWATXDSB-DRBBDDIUSA-N 496.673 5.346 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccc(C)c(C)c1 224291494 RVNCSZFFAITSRK-UHFFFAOYSA-N 467.565 6.722 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)c1 224293078 QAJIHWGSYIXRQV-FTJBHMTQSA-N 453.615 5.678 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)NC2CCCC2)cc1 224359200 BNTPEZAUYHBRIX-RUZDIDTESA-N 455.042 5.701 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1 224442362 ALZSRUSOGQRKIP-DQEYMECFSA-N 458.562 5.587 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224503974 TWEHGHKGLKEOBD-RPWUZVMVSA-N 489.442 6.120 0 40 JKAB Cc1ccc(OC[C@@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1C 224509850 NYGHHGFWWPXFHA-HSZRJFAPSA-N 494.657 5.084 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2nccs2)c1C 224557789 ISJPAUINVQYOOF-FCHUYYIVSA-N 461.616 5.131 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccc2ccccc2c1 224644948 HVWJTRZKRKSWOJ-UHFFFAOYSA-N 466.581 5.780 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224783677 CKLRKUXEXYBSAF-NRFANRHFSA-N 469.069 6.262 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 224810079 KFEWYWGQCPMEOZ-OAQYLSRUSA-N 465.421 5.260 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224821959 KCLKPEBZSRNJMC-NDEPHWFRSA-N 488.697 5.701 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2Cl)cc1 224859342 KETWQYNOVSALBB-UHFFFAOYSA-N 498.910 5.381 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1cc(Cl)c(Cl)cc1Cl 224952219 LBVNOOJUVHEHIV-UHFFFAOYSA-N 490.840 5.042 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 225017589 IXCZWDUNHRROBL-ROUUACIJSA-N 465.034 5.353 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(OC)cc1 225088225 PJRUHIAEZSQAFJ-MHZLTWQESA-N 480.649 5.419 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 225178556 DGWZSVUACUKRRL-AREMUKBSSA-N 485.068 6.064 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 225306460 LQKMAHDPRTVCQK-GDLZYMKVSA-N 486.656 5.710 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225333400 RHJXELLGLDVKPD-HXUWFJFHSA-N 473.803 5.662 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccc2)N1c1ccc(OC2CCCC2)cc1 225375486 VEYSKAXKNGVUOU-VSGBNLITSA-N 480.637 6.371 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225460792 JRWFLGHDTGZYEW-VGOFRKELSA-N 481.489 5.949 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C(C)C)c1 225542883 FLMFCNPGBBTFHY-DQEYMECFSA-N 461.635 5.028 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)c1 225645807 BYWFUYHYCLUJKG-UIOOFZCWSA-N 475.662 5.391 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225658397 CSTRMUWWSFAABH-INIZCTEOSA-N 453.435 5.275 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1 225695917 HTPUKPRFPFBVGJ-FTJBHMTQSA-N 473.646 5.308 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 225721879 ALIYUKVGCCMZAJ-PGRDOPGGSA-N 479.448 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 225751399 LZRZLRRIOSMEJB-FDDCHVKYSA-N 477.070 5.304 0 40 JKAB O=C(N[C@@H]1CC2(CCCCC2)Oc2ccccc21)c1cccc(OCc2ccccc2Cl)c1 225776579 OOUCQHVYDAZNFQ-RUZDIDTESA-N 461.989 6.876 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1snnc1-c1ccc(Br)cc1 225784379 BUDNRWGNWMWZHH-UHFFFAOYSA-N 452.333 6.012 0 40 JKAB FC(F)(F)c1cc(N2Cc3ccccc3C2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225919644 ZXNITARQQPCXCN-UHFFFAOYSA-N 495.530 5.762 0 40 JKAB Nc1nnc(/C=C/c2cc(Cl)c(OCc3ccc(F)cc3Cl)c(Br)c2)o1 226341860 LMVUCLGVFOKPJK-DAFODLJHSA-N 459.102 5.610 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 253617097 DESKMGPXRKEZPC-RERAUANGSA-N 490.681 5.708 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cnc3ccccc3c1)C2)C1(Cc2ccccc2F)CCOCC1 257223353 DWYTWDGHIOIXSR-UIOOFZCWSA-N 472.604 5.726 0 40 JKAB Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccc2c(c1)[C@@H]1O[C@H](C)CC[C@H]1[C@](C)(CCCC(C)C)O2 257262503 LLROFNXPYUKSEW-YKHAVRAXSA-N 493.688 7.910 0 40 JKAB O=C(c1cccc(-c2cncnc2)n1)N1CCCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257327927 XDKFPLZSCJMYBE-HSZRJFAPSA-N 459.937 5.138 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C[C@H]1CCCO1 260922596 QIPDEAPSEUTTGI-NPFVIJTESA-N 472.035 5.631 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C(C)C)ccc2C)cc1C 408546074 QGUSHWFNIGOGDS-UHFFFAOYSA-N 450.604 6.097 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(Cl)c2)cc1 408557100 MWYQXMOTXYHNRG-UHFFFAOYSA-N 463.792 6.839 0 40 JKAB C[C@@H](NC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Cl)ccc21)c1ccccc1 408577750 JGMHSDNFYXQVLY-OAHLLOKOSA-N 495.366 5.148 0 40 JKAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)C(=O)NC1CCCCC1 408613818 VYFMUPSYDIZWAU-FQEVSTJZSA-N 494.613 5.496 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2)cc1 408614921 JTBAKLLGOWLSIQ-UHFFFAOYSA-N 482.911 5.745 0 40 JKAB COC(=O)c1cc(-c2ccc(/C=C(\Sc3nc4ccccc4o3)C(=O)O)o2)ccc1Cl 408632644 GHANCYBYSBOGGX-ODLFYWEKSA-N 455.875 5.746 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408654116 JUTNVYMPBSTZMV-AGYDLCDTSA-N 468.767 5.746 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 408666610 OAJOBFWLSYNDAW-UHFFFAOYSA-N 494.975 5.985 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 408667014 IRDQGPWGQDXKIH-UHFFFAOYSA-N 477.266 5.303 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1c(C)c(-c2ccc(C)cc2)nc2ccccc12 408667766 KQCJOSGPCGLPEP-UHFFFAOYSA-N 474.944 5.976 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408673294 ZRBAWQFTQSVRTK-UHFFFAOYSA-N 470.875 5.212 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5cccc(C)c5C)cc4)cc3)C(=O)[C@H]2C1 408679028 FYVPAZUGDNRPCC-UIOOFZCWSA-N 480.564 6.194 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c3)C(=O)[C@H]2C1 408680328 HOUIBVPQNIKPDD-IRXDYDNUSA-N 462.855 5.457 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1OCC 408681824 ZOLNMOQEMSEIJZ-UHFFFAOYSA-N 457.617 5.886 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)cc1C 408750560 OTMBGSBRHFAEAF-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(/C=C/c3ccccc3)OC2=O)cc1 408846126 QSDNSJGHZIULGA-PNLAZTJQSA-N 488.337 5.986 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OCc1cccc(C(=O)O)c1 408901283 DBLLAJZCBXVPPO-HYARGMPZSA-N 461.495 5.213 0 40 JKAB O=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccc2ccccc2c1 408977733 XHZPUEYBMFCOLB-UHFFFAOYSA-N 451.529 7.369 0 40 JKAB Cc1ccc(N(C)C(=O)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1C 408982825 ZHYXQWYEQYJFAV-UHFFFAOYSA-N 470.623 7.372 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCc2ccc(OC)cc2)=N[C@H]1c1ccccc1 408992212 SJSCUTRYMZUMHE-DEOSSOPVSA-N 458.583 5.603 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1cccc2ccccc12 409007777 RIVZRNAMJPZRIT-USHMODERSA-N 495.600 6.706 0 40 JKAB CCOC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(C)(c5ccccc54)[C@H]3C2=O)ccc1Cl 409046531 KLTGYHIVDSMUJS-MSSGHMPVSA-N 471.940 5.087 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccccc1Cl 409118243 SYRWKGNIZISTRQ-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB Cc1cccc(COc2ccc(C[C@@H]3SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)c1 409142442 DCVMTBYKZCEVJJ-QHCPKHFHSA-N 451.975 6.034 0 40 JKAB COc1cc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc(OC)c1OC 409173127 KIHQFRNMANXUKP-PMERELPUSA-N 494.591 6.387 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 409185753 PNWFBYVZAFQCPV-UHFFFAOYSA-N 493.116 6.458 0 40 JKAB CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c2ccccc21 409219927 WQKZNRFPXAZXOT-AWQFTUOYSA-N 471.941 5.690 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3c(OCc4ccc(C(=O)O)cc4)ccc4ccccc34)C2=O)cc1 409244888 KCBZQJYYCLHAFT-WGOQTCKBSA-N 492.531 5.518 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1CC 409355313 CJXUJKBLOZLYNM-JOCHJYFZSA-N 479.650 5.027 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 409357637 BBVINMYVQSJKEG-UHFFFAOYSA-N 473.624 5.211 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1C 409411247 VEHAKDJJXSVZIA-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB C[C@@H](Cc1ccccc1Cl)C(=O)Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1 2037845491 FUTOGEZALMJNRV-ZDUSSCGKSA-N 454.400 5.705 0 40 JKAB Cc1c(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)[nH]c2ccc(F)cc12 2037845548 ARZFEFSZPJEHSJ-KRWDZBQOSA-N 451.929 5.867 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 865680 MNMHRTZUVUQURT-BBRMVZONSA-N 485.293 6.111 0 40 JKAB CCCN(CCC)C(=O)c1sc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)OC)c1C 871292 REEPQBFCOGMUET-UHFFFAOYSA-N 471.406 5.664 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C)c1 928259 QKKIVOYXBCOSDV-UHFFFAOYSA-N 456.564 5.089 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1371372 QDONBWCFXDQLNV-JOCHJYFZSA-N 467.013 5.317 0 40 JKAB Cc1cc(C)c(Cc2cc(C(C)(C)C)cc(C)c2O)cc1Cc1cc(C(C)(C)C)cc(C)c1O 1688209 XNRWXPNHUMCTAY-UHFFFAOYSA-N 458.686 8.108 0 40 JKAB CCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 1770219 HZGCAAZNRAAECG-ZDUSSCGKSA-N 480.435 5.217 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)COc1ccccc1Br 1944338 ZNDYVUNAJZRZJK-UHFFFAOYSA-N 488.403 5.989 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2cccc3ccccc23)cc1 2074083 KPOTVYNENRVUBO-UHFFFAOYSA-N 485.012 6.780 0 40 JKAB CCCSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc(Cl)c3)o1)Nc1ccccc1-2 2084034 KRTSQMCPXXHFOD-OAQYLSRUSA-N 450.951 6.457 0 40 JKAB CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C3CCCCCCC3)CC(=O)N21 2111555 FFTOQYCMHLSYDU-SVEHJYQDSA-N 485.628 5.364 0 40 JKAB biogenic CCc1ccc(-c2nc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)sc2C)cc1 2112180 CNCHHVNPJLHDPU-UHFFFAOYSA-N 453.567 7.050 0 40 JKAB CCc1ccc(-n2c(SCc3ccc(Br)cc3)nc3sc(C)c(C)c3c2=O)cc1 2143224 KNIPNMXFFSWLQJ-UHFFFAOYSA-N 485.472 6.681 0 40 JKAB Cc1cccc(OCc2nnc(-c3ccc(OCc4cccc(Br)c4)cc3)o2)c1 2192678 UXMQBDPMMGDSEW-UHFFFAOYSA-N 451.320 5.966 0 40 JKAB COc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3sc4c(c23)CC(C)(C)OC4)c1 2199054 ALXLRVUIHAGJHT-UHFFFAOYSA-N 491.638 5.949 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)nc(N)c23)C1 2265985 IJIYBUALWBOEDL-ZDUSSCGKSA-N 490.492 6.162 0 40 JKAB CC(C)Sc1nc2sc3c(c2c2nnc(SCC(=O)Nc4nccs4)n12)[C@@H](C)CCC3 2329250 NGKRAFAVLUNFFF-NSHDSACASA-N 490.705 5.467 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1nnc(CCCOc2ccc(Cl)cc2Cl)s1 2354867 IQDVRIQTZGNHQQ-UHFFFAOYSA-N 457.770 6.154 0 40 JKAB CCCSc1nc(SCc2ccc(Cl)cc2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2427697 BZHYYQLEJCHHCA-QFIPXVFZSA-N 465.109 7.381 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)c(C)c2)cc1 2438761 REKWUQSJUGRWTI-UHFFFAOYSA-N 483.391 5.554 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(OC)cc1 2446456 HYPMRAXFEKJDGR-UHFFFAOYSA-N 458.587 5.545 0 40 JKAB Cc1ccc(OCc2nnc(SCc3c(Cl)cccc3Cl)n2Cc2ccco2)cc1 2453367 PWMYHFYXFPKANG-UHFFFAOYSA-N 460.386 6.406 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1cc(Cl)ccc1Cl 2454244 YBTVFGGWVZTCRC-UHFFFAOYSA-N 459.358 5.624 0 40 JKAB Cc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)c1C 2951352 DGTKVMSDZKNSIA-GFMRDNFCSA-N 454.349 5.753 0 40 JKAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(Cl)c2)c1 3023761 PXINXGPWLJGVIS-UHFFFAOYSA-N 464.921 5.081 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc12 3227645 FXRSMXKAMSLJPS-UHFFFAOYSA-N 478.332 5.637 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3n2)cc1OC 3229989 YLRGAZLEMMODPH-UHFFFAOYSA-N 453.325 6.478 0 40 JKAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccco2)cc1 3293894 UDNWBQWRNYTQLA-UHFFFAOYSA-N 474.630 5.601 0 40 JKAB COc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl 3311066 VCUHWJKXHQQWQM-RUZDIDTESA-N 493.003 6.241 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C2CCCCC2)cc1 3447331 FQXCVCFCPMBGFT-UHFFFAOYSA-N 469.994 5.489 0 40 JKAB O=C(c1ccccc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 3653786 RZXSFPVLKFZYHB-UHFFFAOYSA-N 480.350 5.197 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)cc1 4122045 URYPRIZUMQGBAT-UHFFFAOYSA-N 491.460 5.360 0 40 JKAB CCC(C)(C)[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4c(C)cc(C)cc4C)c4ccccc43)c2C1 4635089 NKNJXEZZHJLREC-NRFANRHFSA-N 489.681 7.853 0 40 JKAB CC(C)(C)NC(=O)[C@@H](c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1 6074697 RNBFHCKZYUJYQA-RUZDIDTESA-N 471.626 6.042 0 40 JKAB Cc1cccc(C)c1NCc1nnc(SCC(=O)OC2CCCCC2)n1-c1ccccc1 6443465 VSDKKQJOUVGSIQ-UHFFFAOYSA-N 450.608 5.464 0 40 JKAB CCn1c(CNc2ccccc2Cl)nnc1S[C@@H](C)C(=O)N(c1ccccc1)c1ccccc1 6878518 PTVIGHBIHXAWFU-IBGZPJMESA-N 492.048 6.409 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3cc(Br)c(O)c(Br)c3)C2=O)cc1 8436885 NHKWGFAQGIHQHM-OVCLIPMQSA-N 483.181 5.462 0 40 JKAB O=C(/C=C(/C(=O)O)c1ccccc1)Nc1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1 8438854 ACHTWIVPFRIFJT-HEHNFIMWSA-N 496.394 5.427 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)Nc4ccc(F)cc4)c(N)c23)cc1 8445938 QWZFIJHQIOQXAP-UHFFFAOYSA-N 483.568 6.921 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2coc3cc(C)ccc23)cc1 8611996 IQGKYBBOZDMAGM-UHFFFAOYSA-N 454.482 5.930 0 40 JKAB CCc1ccc(NCc2cc3cc(OC)c(OC)cc3n(CC(=O)Nc3ccc(CC)cc3)c2=O)cc1 8768748 JLXSQKDIBKLPRT-UHFFFAOYSA-N 499.611 5.394 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2OC)CC1=O 8828224 AIPMANITEJKODY-QFIPXVFZSA-N 469.585 5.597 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3O)oc2c1 8833326 OZLIHKRUMZSLOR-RUDMXATFSA-N 498.391 6.342 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CNCc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 8850663 PCYBRVUHBRZYKU-UHFFFAOYSA-N 479.411 6.338 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2)CC1 8904601 UQNZLHKOBHGQEN-UHFFFAOYSA-N 495.579 5.017 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)cc1 8915155 CVNZUKQWHDUKPE-UHFFFAOYSA-N 451.478 5.948 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3c(C)coc3C)c3cc(Br)ccc32)c1 8927760 FODVNOHMRUCAKM-RUZDIDTESA-N 482.374 5.283 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccc(CC(C)C)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 8964537 PEUKIZKLYMKQRA-FQNXFSSYSA-N 490.603 5.447 0 40 JKAB biogenic CCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=O)c3ccc(OC)c(OC)c3)ccc21 8992783 NKZPXTIHLLESKP-UHFFFAOYSA-N 477.590 5.025 0 40 JKAB CCCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(c1ccc(Br)cc1C)C3 9293385 JLUHISDRZCBSHS-UHFFFAOYSA-N 462.771 6.216 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Br)c3)nnc2-c2cccc(C)c2)cc1 9307791 YZAARRKPNCDEIQ-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@H]1c1cccc(Cl)c1 9347664 IZVUAIBYWZDCTF-RPBOFIJWSA-N 487.028 6.830 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)cc1OC 9409093 MFNZCZVPLLINBC-HHHXNRCGSA-N 493.604 5.332 0 40 JKAB CCOc1ccc2ccccc2c1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)C[S@](=O)C2 9413378 ZOGNXCBMETYSFR-XIFFEERXSA-N 459.571 5.056 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1 9479907 XDFWMMYYWDPPJJ-UHFFFAOYSA-N 474.373 5.170 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(OCc2ccccc2)c1)N(c1cc(C)on1)C3=O 9488188 PPAFCNZEQVSJQV-AREMUKBSSA-N 478.504 5.727 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(Cl)c(Cl)c1 9500058 UXDIRLYMBJCYEQ-GFCCVEGCSA-N 467.447 5.542 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 9556597 BUZXCCUIPHVJCW-NRFANRHFSA-N 474.538 5.299 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(Nc3ccccc3C)s2)sc(C(C)=O)c1C 9585501 RWVDHXFINYCRIZ-UHFFFAOYSA-N 490.632 5.070 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCC(c3nc4ccccc4s3)CC2)cs1 9669717 YBPJAVPVIXNMEW-VAWYXSNFSA-N 488.638 5.857 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 9672344 OUAYCBNLYRMBPT-GOSISDBHSA-N 498.626 5.076 0 40 JKAB CC[C@@](C)(C(=O)NC1CCCCC1)N(C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 9720353 JGBMEMJLNDYWEQ-LJAQVGFWSA-N 472.714 5.996 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2F)nc2c(oc3ccccc32)c1=O 9834256 FAVUOHAVDLAKSI-UHFFFAOYSA-N 459.502 5.310 0 40 JKAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)NCc1ccc(Cl)cc1 9987815 HCISMRDMAVCJAV-UHFFFAOYSA-N 482.968 5.047 0 40 JKAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cccc3c(Br)cccc23)CC1 10010450 KCAKENYYQMANJA-UHFFFAOYSA-N 486.797 5.177 0 40 JKAB COCCn1c(SCC(=O)N(Cc2ccccc2)Cc2ccco2)nnc1-c1ccc(Cl)cc1 10028782 MLOQFVKWUMSBOI-UHFFFAOYSA-N 497.020 5.159 0 40 JKAB COc1ccc(CC(=O)N(CCc2cccs2)c2nc3ccc(SC)cc3s2)cc1 10097931 KPTJZQXODDNXBV-UHFFFAOYSA-N 454.642 5.907 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)o1 10213284 HXPIASOBJDZAJM-QVKFZJNVSA-N 467.497 5.960 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(C)cc1 10327160 QCLVIXBPLAKBPY-IBGZPJMESA-N 462.615 5.512 0 40 JKAB Cc1cc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)ccc1Br 10331631 CKUKYQYZWZOWLH-UHFFFAOYSA-N 491.382 5.115 0 40 JKAB Cc1ccccc1N(C(=O)Cc1c[nH]c2ccccc12)[C@@H](C(=O)NC1CCCCC1)c1cccs1 12475634 VCFUGBQJKWQLCR-MUUNZHRXSA-N 485.653 6.304 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1I 12549969 UXCONPNLELIEJK-UHFFFAOYSA-N 478.113 5.010 0 40 JKAB FC(F)(F)c1ccccc1-n1c(SC[C@H]2CCCCO2)nnc1-c1cccc(Cl)c1 12565427 WPXWAXRYLLEOMB-MRXNPFEDSA-N 453.917 6.268 0 40 JKAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)N(C)Cc3cccc(F)c3)n2-c2ccccc2)c1 12608639 XCBCWIAOFVTQJX-SFHVURJKSA-N 476.577 5.221 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)o1 12785595 IMWYOFJMMHNZRE-IBGZPJMESA-N 477.561 5.670 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)Nc4nc5ccc(Cl)cc5s4)CC3)c2c1C 12928342 NSEPTXAXAQFMDT-UHFFFAOYSA-N 458.012 5.426 0 40 JKAB O=C(Nc1ccc(C[S@](=O)c2ccc(Br)cc2)cc1)c1cccc(C(F)(F)F)c1 12956638 SNNOJWGIVFLDFF-GDLZYMKVSA-N 482.321 6.028 0 40 JKAB COc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCOCC2)cc1OC 13059211 DCEMIYPYMSNCRI-XMMPIXPASA-N 466.603 5.056 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccc(Cl)cc3)n(-c3cccc(C)c3)c2=S)cc1OC 13071158 YUSSMLGSZLFTHR-UHFFFAOYSA-N 495.048 6.139 0 40 JKAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c2cc(-c3ccccc3)sc2n1 13112154 WGKYSPDVVUFRAP-KRWDZBQOSA-N 490.654 5.623 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 13497929 MGLKTEOKHVQPHR-AREMUKBSSA-N 462.615 5.523 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c(C)c1 13498135 FPDUZUQIEPZQAF-AREMUKBSSA-N 464.606 5.880 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1cccs1 13498212 KMMUROXIMOALMR-MHZLTWQESA-N 460.643 5.470 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3sccc3C)c(-c3sccc3C)n2)cc1 13566495 UJUHWMKBGUSKNK-UHFFFAOYSA-N 494.667 6.269 0 40 JKAB Cc1ccc(CCCNC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 13673342 XUUONZWMFJBEEB-UHFFFAOYSA-N 485.049 5.210 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 13675396 QKRULQIULVLONZ-NDEPHWFRSA-N 458.627 5.174 0 40 JKAB COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)cc1OC 13768215 SBYSBUXPPSFTJO-TWRBBEJXSA-N 474.601 5.164 0 40 JKAB O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1sc2ccccc2c1Cl 14277744 YXHMFGLUBYBBFS-UHFFFAOYSA-N 473.768 7.922 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)n2)cc1OC 14278157 JFWXALBCBZVBPU-UHFFFAOYSA-N 475.353 6.646 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 14411352 IPYWGEUEZOBNBK-UHFFFAOYSA-N 490.547 5.882 0 40 JKAB CCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 15304500 CLHUXCJRLARCLS-INIZCTEOSA-N 479.989 5.557 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)COc3cc(C)c(Cl)cc3C(C)C)cc2)cc1 15325937 NLWBKBIUTZMZSK-UHFFFAOYSA-N 466.965 6.050 0 40 JKAB COc1cc(CNCc2ccccc2Cl)cc(Br)c1OCc1ccccc1Cl 16195786 UHKZFEKAAPWJPC-UHFFFAOYSA-N 481.217 6.633 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)cc12 16262991 SDVKWECYDCENSL-OAQYLSRUSA-N 479.968 5.441 0 40 JKAB COc1c(Br)cc(Br)cc1CN[C@H](C)C12CC3CC(CC(C3)C1)C2 16576133 IHEWDKUVBTVAGO-JSFDKUKPSA-N 457.250 5.915 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nn(CC(=O)NCc3ccccc3)c2=S)cc1 16769504 FUMMJGKRUJYMQD-UHFFFAOYSA-N 483.424 6.002 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)cc1 16844946 CEJMLZXRLMYNCZ-UHFFFAOYSA-N 463.628 5.735 0 40 JKAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c(C)c1 17083411 RAFPWEQKDGNTIQ-RUZDIDTESA-N 464.359 5.073 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc(Cl)c(Cl)c4)o2)N3)C1 17085936 QDLVOGMKUBZGPJ-ASSNKEHSSA-N 475.441 7.320 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1OCC 17315529 MLRCIFRIVBMVBM-UHFFFAOYSA-N 450.560 5.391 0 40 JKAB CC(C)CCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 19946547 ASHQVUGLLFTRBV-UHFFFAOYSA-N 458.653 5.066 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 20013390 TWHAVILXAJGGIJ-QFIPXVFZSA-N 499.076 5.642 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)N[C@@H](C)c3ccc(C)cc3C)cc2)S(C)(=O)=O)cc1 20110950 SDMSYEASKXMTFC-NRFANRHFSA-N 450.604 5.069 0 40 JKAB COc1ccc(SCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc1 20779676 OYKOOTOMOGUUNP-UHFFFAOYSA-N 481.668 5.752 0 40 JKAB Cc1ccc(N2CCC[C@H](C(=O)N(Cc3nc(-c4ccc(Cl)cc4)no3)C(C)(C)C)C2)cc1 22255957 WHOUFAFSJYKULH-FQEVSTJZSA-N 467.013 5.742 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 22427935 LPFRGSSQNYCEMM-GDLZYMKVSA-N 484.621 5.405 0 40 JKAB O=C(COc1ccc(Br)cc1)OCc1ccc(-c2cccc(Cl)c2Cl)o1 22562353 IPWRFQUETNKBML-UHFFFAOYSA-N 456.119 6.138 0 40 JKAB CCCCn1nc(C)c2c(C(=O)Nc3c(Br)cc(F)cc3Br)cc(C)nc21 22818533 BWJXKQRLUQTMOS-UHFFFAOYSA-N 498.194 5.765 0 40 JKAB Cc1oc(-c2cccs2)nc1CSc1nnc(CN2CCCC2)n1Cc1ccccc1 22982441 RCBRSDDPFRIHGL-UHFFFAOYSA-N 451.621 5.239 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(Cl)cc2)N2NC=NC2=N3)cc1 25575444 XUYWHPLJOIXBAC-ZEQRLZLVSA-N 477.351 5.806 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)Nc2cccc(Cl)c2)CCCC3)cc1 27028347 AZBQETWOCAEPNZ-UHFFFAOYSA-N 494.038 7.934 0 40 JKAB CCOc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)NC2CCCCC2)CCCC3)cc1 27299862 RBLRGTTWMICPHV-UHFFFAOYSA-N 481.640 6.872 0 40 JKAB COc1ccc(-c2noc(-c3sc(NC(=O)c4cc(-c5ccc(F)c(F)c5)on4)nc3C)n2)cc1 31812876 VRSSUJGUWJHVPD-UHFFFAOYSA-N 495.467 5.363 0 40 JKAB COc1ccc(-c2nc(C)c(-c3cc(O)nc(SCC(=O)Nc4ccc(C)c(C)c4)n3)s2)cc1 33170114 ULQINAHDSCZPKK-UHFFFAOYSA-N 492.626 5.637 0 40 JKAB COc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)C1c2ccccc2Oc2ccccc21 33931313 AZCJHHSJTCPTHG-OIUQCLNLSA-N 469.581 5.828 0 40 JKAB biogenic CCOC(=O)C1=C(C)N=C2SC[C@@](O)(N(c3ccccc3)C(C)C)N2[C@H]1c1ccc(Cl)cc1 34799518 RNBLJCPKMTXEIK-WIOPSUGQSA-N 486.037 5.198 0 40 JKAB CC(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 35271629 WAJXXEHYMCFHRA-UHFFFAOYSA-N 482.005 5.608 0 40 JKAB CCOc1ccc(NCc2cc3c(-c4cccc(F)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1 35533955 ZUEJKFDQUVIORB-UHFFFAOYSA-N 454.505 5.531 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2c(C)noc2-c2ccccc2)c1 35671391 RFWADIYBZBWUCZ-UHFFFAOYSA-N 451.482 6.209 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5cccc(C)c5)CC4)ncnc32)cc1 36628200 VQWDDLPPFBNWRN-UHFFFAOYSA-N 487.607 5.667 0 40 JKAB Cc1cc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)n2-c2ccccc2C)no1 44086928 OTCSKDDKNSEYOT-UHFFFAOYSA-N 483.391 5.637 0 40 JKAB Cc1csc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(C(F)(F)F)c2)n1 44087696 JRFDYWGQUDRLDE-UHFFFAOYSA-N 474.533 6.054 0 40 JKAB Cc1cc(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n2ncc(-c3ccccc3)c2n1 54274611 BAODZKKFSNAFQI-UHFFFAOYSA-N 452.389 5.334 0 40 JKAB CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5nsnc5c4)c3)nc2c1 57315798 QGAJRPMZELWEIY-UHFFFAOYSA-N 473.583 5.497 0 40 JKAB FC(F)(F)c1cc(OCc2nc(-c3cccc(Br)c3)no2)cc(C(F)(F)F)c1 62626167 SGMCGVFUDIQLRX-UHFFFAOYSA-N 467.163 6.116 0 40 JKAB Cc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)cc1C 64985495 OHXYQPLMPUPMSR-RUZDIDTESA-N 478.614 5.196 0 40 JKAB CC(C)c1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)c1 67217701 BNLNYJGUHFCNCF-UHFFFAOYSA-N 471.554 5.580 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2N(C(=O)OC(C)(C)C)C2CC2)cc1 72215421 ZPUVORQPUIMVPL-QFIPXVFZSA-N 471.623 5.210 0 40 JKAB CSc1ccn2c(C(=O)Nc3cccc4c3c(C3CC3)nn4Cc3cccc(C)n3)cnc2c1 72315533 FTZFXXAIYXWZLT-UHFFFAOYSA-N 468.586 5.287 0 40 JKAB Cc1nc2c(=O)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nc(-c3cccs3)c2s1 73667095 ZHPVSYOCXSTIHO-UHFFFAOYSA-N 495.670 6.073 0 40 JKAB Brc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1 90549547 BTFIECQCKYNJTN-UHFFFAOYSA-N 476.417 9.253 0 40 JKAB CC(=O)N(c1nc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cs1)c1ccc(F)cc1F 96635004 AXEMKYQXJAHFBT-RQZCQDPDSA-N 459.861 5.104 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2ccccc2)cc1 100395287 MGDGXYSXBWTHMO-HHHXNRCGSA-N 456.586 5.528 0 40 JKAB CCN(CC)c1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccco4)C3=C(O)C2)cc1 102880839 ICBIFIRGGVRYHU-PBBNMVCDSA-N 469.585 6.696 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2)c1ccccc1 103079780 KFWPTMIMENJGFK-QNGOZBTKSA-N 477.516 5.880 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(O)cc2)CC3)cc1 104285358 QWXWFFJBHLFDOA-MNDPQUGUSA-N 480.520 5.231 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccccc4)Oc4c(Br)cc(Br)cc4[C@H]3C2)cc1 105975535 XAJQJZVRANISHN-GGAORHGYSA-N 498.218 6.762 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1ccc(F)cc1Cl 215142372 BDMJVXGEZSCOEY-SSDVNMTOSA-N 471.912 6.434 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222544061 ZBQLRFSMXKITRW-MUUNZHRXSA-N 491.075 5.993 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222695814 ZGEVRUHWQLLJBH-AREMUKBSSA-N 497.466 5.948 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 222707453 WHRFGQUCKINCNO-OAQYLSRUSA-N 467.462 5.808 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 222950333 MAJQNGBJUHUZFX-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB COc1ccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 223062958 HFZCMGMQNDADRU-INIZCTEOSA-N 497.488 5.567 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)C 223268280 FIPHLJXBDJOPOA-MHZLTWQESA-N 472.629 5.273 0 40 JKAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223285748 XWGXTEUUKOQGES-LEWJYISDSA-N 461.418 5.183 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223359629 GZHFSJFIUSEGDQ-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1C(C)C 223363956 JUELORXRTNXPHF-NRFANRHFSA-N 474.667 5.167 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2ccccc2F)cc1 223410857 DJNIZPSVKVFVFN-NRFANRHFSA-N 468.594 5.132 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)ccc1Cl 223856044 WYOYQSTWPXSRIS-KRWDZBQOSA-N 463.405 5.157 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(Cl)cc1 223962549 JTBXAMJMKMSULU-QGZVFWFLSA-N 495.845 5.205 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)cc(C)c1 224016654 JSZBGPXRGHJTPM-FUFSCUOVSA-N 486.656 5.409 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccc(C(C)(C)C)cc3)c2)cc1 224183955 KNMOAAFRVAMSRL-UHFFFAOYSA-N 461.558 6.001 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 224218310 ZLJIIGQYZDMUDH-JWQCQUIFSA-N 460.002 6.789 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 224501818 OBXLSZKVQLIEFM-UHFFFAOYSA-N 478.658 5.248 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 224760922 BVVYTLXWLIOTEJ-SFHVURJKSA-N 493.500 6.093 0 40 JKAB COc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1OC 224783243 HVRHAHQHROJABC-IBGZPJMESA-N 487.040 5.156 0 40 JKAB Cc1cccc(CN(C(=O)CCSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224796314 MRIZRBHZGIKMKT-HHHXNRCGSA-N 474.670 5.642 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224837438 NWVXIJIFFFWBOI-SSEXGKCCSA-N 482.668 5.853 0 40 JKAB Cc1cccc(N2CCN(C(=O)CCc3ncc(-c4cccc(Br)c4)o3)CC2)c1C 224891151 OMWIFWJGSIKZNE-UHFFFAOYSA-N 468.395 5.002 0 40 JKAB C[C@@H](NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1)c1ccc(Cl)cc1 224947920 MCJVNCIESGQSER-OAHLLOKOSA-N 481.777 6.916 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224957474 FWLZAPHQTDBSMM-MHZLTWQESA-N 460.593 5.150 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 225037249 AYKUZWMUQLNMTH-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 225157417 PFANKBYLJIAZLW-RUZDIDTESA-N 485.068 6.099 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(OCCSc4ccccc4)cc3)ccc21 225161463 XIELGOGZBWHBRB-UHFFFAOYSA-N 464.612 6.067 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(CC)cc1 225226146 IUEMWGYSSZBXKE-IBGZPJMESA-N 473.455 5.278 0 40 JKAB Cc1ccc(SCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225286856 ZXFSOYAAOKUPSB-UHFFFAOYSA-N 462.684 6.602 0 40 JKAB O=S(=O)(Nc1ccc(-c2csc(-c3ccncc3)n2)cc1)c1ccc(Br)cc1 225335447 YNEUQIHFQKXMMR-UHFFFAOYSA-N 472.389 5.435 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 225339157 VPPIQWUHTTYFOV-IZZNHLLZSA-N 489.044 6.490 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)c1 225636530 QWDZSEUVCTVASC-IZLXSDGUSA-N 496.636 5.960 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 225667295 RFVKTAWPNSHINO-YCRPNKLZSA-N 453.385 5.397 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 225669318 CIELUSCZSIEOGR-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)cc1 225694139 WBCDFZNNGMOGMW-GOSISDBHSA-N 477.468 5.039 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225728996 AOZCKOFTRLBKCF-HHHXNRCGSA-N 474.670 5.499 0 40 JKAB COc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCC[C@@H](C)C3)n2)cc1 225931430 GASJMYJSEJVPPU-GOSISDBHSA-N 463.607 5.000 0 40 JKAB COc1ccc(N)cc1NC(=O)c1ccc(-c2ccc(Br)cc2Br)o1 226765461 ZQPTXFSYTGNXLR-UHFFFAOYSA-N 466.129 5.315 0 40 JKAB CCOc1ccc([C@H]2CN(Cc3ccccc3)CC[C@H]2NCc2ccc(OC(F)(F)F)cc2)cc1 245227661 RTSMZPMHQTZKTM-KAYWLYCHSA-N 484.562 6.132 0 40 JKAB CC1(C(=O)N2CCC3(CC2)CO[C@H](Cc2cccc(F)c2)C3)CCN(Cc2ccccc2)CC1 257211230 BYAGILNAJVTWMF-AREMUKBSSA-N 464.625 5.068 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)c4sc(-c5ccccn5)nc4C)C3)o2)c1 257268682 MMSSCCXAKPJCPX-IBGZPJMESA-N 474.586 5.121 0 40 JKAB CCOc1ccccc1-c1cc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)[nH]n1 257293573 QQDKWMAPFVWBKY-XMMPIXPASA-N 474.536 5.561 0 40 JKAB CN(Cc1cc(OCc2ccccc2)ccc1OCc1ccccc1)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O 257335845 YMCOVFAFTUGNSO-MUPNOLHXSA-N 483.612 5.238 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)c(C)c1 408561366 IKAVUZOJFQVMKB-UHFFFAOYSA-N 499.032 5.424 0 40 JKAB CCc1s/c(=N\C(=O)c2ccccc2I)n(CC)c1-c1ccccc1 408561910 LMZRUAGLWINNAB-XDOYNYLZSA-N 462.356 5.145 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 408614447 CKHBAKSKZYDABH-UHFFFAOYSA-N 476.985 5.660 0 40 JKAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1 408645954 MXOGDOJCVYOWSZ-UHFFFAOYSA-N 461.139 5.097 0 40 JKAB COc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2cc(C)cc(C)c2)cc1 408648231 WGDYQIORVJKUCW-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(C)cc2C)n1 408699066 RHGAPZUIUMDXGD-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB O=C(Nc1c(F)cccc1F)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704575 PUIGPQVCGLFDRW-HSZRJFAPSA-N 458.917 5.645 0 40 JKAB Cc1cc(Br)ccc1NCN1C(=O)S/C(=C/c2ccccc2Br)C1=O 408727605 QXPUOZUVONHEPR-CXUHLZMHSA-N 482.197 5.626 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCC(=O)Nc2cc(C)cc(C)c2)=N1 408990156 MZIRGHWXARESPK-SANMLTNESA-N 484.625 5.588 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 409023660 AWFUNALFXOIGAB-PXLXIMEGSA-N 489.955 6.210 0 40 JKAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)NC1=S 409083733 LMLISIIIZLABST-MFOYZWKCSA-N 451.375 5.049 0 40 JKAB CCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1 409105999 KJGZXEYYDCZAAX-UHFFFAOYSA-N 454.905 5.758 0 40 JKAB CCOc1ccc(NCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1 409115498 MOEOLUQLSHTICU-UHFFFAOYSA-N 471.211 7.890 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1OCc1ccc(Br)cc1 409116851 NCCFAJDSFXYTJG-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c1OCC(=O)Nc1ccc(F)cc1 409130837 NQMCJYDSCQVCNS-HYARGMPZSA-N 498.576 5.468 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2c(Cl)cccc2Cl)cc1)c1ccccc1 409134634 SOMSLKITRPXWSG-OAHLLOKOSA-N 479.385 5.050 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OCC(C)C 409163280 OTHVMXILAGEYTA-NHDPSOOVSA-N 486.615 5.127 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)o2)cc1 409169844 SEDZTAOCHSPLLL-UNOMPAQXSA-N 468.531 5.553 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3c4c(nc5ccccc35)CCCC4)cc2)cc1 409179856 OMHLANXOMADTLS-UHFFFAOYSA-N 479.532 5.681 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(CNc2ccccc2)cc1 409183533 VFLRQRIECZGKNN-MHZLTWQESA-N 455.941 6.733 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccccc1C 409199567 HQJXJSARANDYAW-XKZIYDEJSA-N 475.928 5.919 0 40 JKAB CCCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 409202359 RYSZOGVWDNMYBC-MOSHPQCFSA-N 450.387 6.799 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Br)c1OCc1cccc(F)c1 409206608 YEOLDPZTSFRBED-UHFFFAOYSA-N 499.207 7.485 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1Cl 409214614 YOWJAZMINSZWPB-ONUIUJJFSA-N 487.024 6.930 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 409313841 DHLAQRWLQUAFOK-DEOSSOPVSA-N 480.973 5.153 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)N1c1ccccc1 409330725 LQKXDBVXKYMYTL-AREMUKBSSA-N 459.376 7.359 0 40 JKAB CN(CCc1ccccc1)c1ncc(C(=O)O)c(COc2ccc(C(C)(C)C)cc2Cl)n1 585265850 RVLFYQSUAOBCRI-UHFFFAOYSA-N 453.970 5.384 0 40 JKAB Cc1nccn1-c1ccc(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)cc1 643562390 RIOVMAILCJDRLN-UHFFFAOYSA-N 486.660 5.027 0 40 JKAB COc1cccc(C(=O)N2CCCCCCN(CCCc3ccccc3)Cc3ccccc32)c1 643563382 TZKIKNWOKWKXMO-UHFFFAOYSA-N 456.630 6.351 0 40 JKAB CC(C)CN1CCCN(C(=O)C2CCCC2)Cc2cc(F)ccc2N(C(=O)c2cccnc2)CCC1 643572602 INPSCGRGDIEIGH-UHFFFAOYSA-N 494.655 5.138 0 40 JKAB CC(C)CCNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CCC(C)C)CCOCCO2 643580043 JLGTVUBFPOREHO-UHFFFAOYSA-N 466.666 5.310 0 40 JKAB CCN1CCCCCCN(C(=O)CCC2CCC2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582729 JXQAADGVGKDGGA-DEOSSOPVSA-N 456.671 5.925 0 40 JKAB COc1ccc(-c2[nH]c(-c3ccc(-c4ccc(C(=O)O)cc4)o3)nc2-c2oc(C)cc(=O)c2O)cc1 1547138580 CUSQVTQSTLLRGG-UHFFFAOYSA-N 484.464 5.345 0 40 JKAB biogenic CC(C)[C@H](NC(=O)CC1(N2Cc3ccccc3C2=O)CCCCC1)c1nc2ccccc2n1C 1548348875 UTHROTLEZAZBJO-VWLOTQADSA-N 458.606 5.136 0 40 JKAB CC1(C)[C@H](Cc2cc(COc3ccccc3)on2)C[C@@H]1N(Cc1ccncc1)Cc1ccncc1 1772594420 MQKYBSOCBMROIH-YWEHKCAJSA-N 468.601 5.703 0 40 JKAB COCC(=O)N1CCCCCCCCN(S(=O)(=O)Cc2ccc(Cl)cc2)Cc2ccccc21 2037884992 OAZKZIDJUWTZID-UHFFFAOYSA-N 493.069 5.006 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)c(C)c1 624633 WXNXNPDEHWOTES-UHFFFAOYSA-N 477.611 5.661 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 778411 VYHCKEMCNJSZRF-UHFFFAOYSA-N 463.342 5.655 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1)C(c1ccccc1)c1ccccc1 831417 JTEIKSXOXPVUNG-NDEPHWFRSA-N 479.624 5.476 0 40 JKAB O=C(CSc1nnc(-c2cccc(Br)c2)o1)Nc1cc(Cl)cc(Cl)c1 849790 JOFSGWBZRSIKAD-UHFFFAOYSA-N 459.152 5.537 0 40 JKAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3N2)c1 884167 YCNZYIRQRIZLQT-MJGOQNOKSA-N 462.497 5.526 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 885293 CIZVOFDOZZHFRX-UHFFFAOYSA-N 479.911 5.654 0 40 JKAB Cc1sc2ncn3c(SCC(=O)Nc4c(Cl)cc(Cl)cc4Cl)nnc3c2c1C 925313 YSRFOBHCKGQDPV-UHFFFAOYSA-N 472.810 5.647 0 40 JKAB COc1ccc(C2=NCC(=O)N(CC(=O)c3ccc(Cl)cc3)c3sc4c(c32)CCCC4)cc1 930386 VRTGRHMDNKHHDR-UHFFFAOYSA-N 479.001 5.356 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1)c1ccco1 934305 NIOUZSHYENQGFC-UHFFFAOYSA-N 495.203 6.179 0 40 JKAB S=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 1096436 SHRRRZOSRKVHCN-UHFFFAOYSA-N 470.510 5.365 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)c1cnccn1 1331994 BMNNVNUCMCLLLT-XMMPIXPASA-N 492.913 5.431 0 40 JKAB COc1cccc(OC)c1OCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1820295 QUKUYPUTOMCEBF-UHFFFAOYSA-N 478.976 5.983 0 40 JKAB CCCCSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 2069131 OENYNRAENQUYRN-NRFANRHFSA-N 466.691 6.691 0 40 JKAB biogenic CCCCSc1nnc2c(n1)O[C@@H](c1cc(O)ccc1Br)Nc1ccccc1-2 2083713 WJYOMWFJJJNDCC-SFHVURJKSA-N 459.369 5.402 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)[C@H](C)Oc3cccc(Cl)c3)sc3c2CCCC3)cc1 2186023 IZKAJPUCNDSWIB-HNNXBMFYSA-N 485.005 5.947 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2-c2ccc(C)cc2)cc1 2197208 ADRLOBUPYOEKQH-UHFFFAOYSA-N 480.540 5.472 0 40 JKAB CC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)N(c3ccccc3)c3ccccc3)c2CO1 2245550 NAMMEYAYFJPYJE-UHFFFAOYSA-N 481.621 6.452 0 40 JKAB Fc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 2255196 LKEULIYCPWQMLE-GOTSBHOMSA-N 465.315 5.937 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc(C)c(C)c2)cc1Cl 2256501 OAJRMBZQBXVXIQ-UHFFFAOYSA-N 463.917 5.960 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2343595 TZXXOCXRPUGSEG-IBGZPJMESA-N 452.919 5.278 0 40 JKAB CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 2417347 XDDIEOIAGXVNKU-OAQYLSRUSA-N 459.373 5.377 0 40 JKAB COc1cc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)ccc1OCC(C)C 2439317 BRCBJGMWULDCTJ-FNZWTVRRSA-N 491.584 5.177 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C 2453060 OTYDVALBZBXWIY-UHFFFAOYSA-N 473.440 5.581 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 2453548 PNPKQKQKHQXJFI-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)c1C 2634238 CSIDGTBCPQKCDY-MRXNPFEDSA-N 497.567 5.265 0 40 JKAB O=C(Nc1cc(Oc2ccccc2)cc(S(=O)(=O)c2ccccc2)c1)c1cc2ccccc2oc1=O 2756146 DNKLNGRRGCSTMC-UHFFFAOYSA-N 497.528 5.670 0 40 JKAB FC(F)[C@H]1C[C@@H](c2ccccc2)Nc2c(-c3nc4c5c6c(sc5ncn4n3)CCC6)cnn21 2786772 QSQHUNHVGVKJON-JKSUJKDBSA-N 463.517 5.054 0 40 JKAB O=C(c1cccc(Br)c1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1 3140706 XYJJJDMIVBUNBR-QHCPKHFHSA-N 465.778 6.372 0 40 JKAB O=C(Nc1ccccc1I)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3193018 QBEKTYAXCCTIIV-UHFFFAOYSA-N 499.739 6.050 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccco2)c(C)c1 3311989 VFTOWHJNWIQNJB-UHFFFAOYSA-N 473.642 6.784 0 40 JKAB COc1cc(-c2cc(C(=O)OCc3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc(OC)c1OC 3370002 CEHFVTLFIBNLPK-UHFFFAOYSA-N 498.362 6.591 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cccc(I)c1 4109858 JBXDMIATNUQYJQ-UHFFFAOYSA-N 474.264 5.553 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccnc3)n2-c2cccc(Cl)c2)cc1 6177378 PGLYNEMLJNGKLP-MRXNPFEDSA-N 477.977 5.305 0 40 JKAB O=C(CSc1nnc(CNc2cc(Cl)ccc2Cl)n1-c1ccccc1)c1ccccc1 6446012 KSWHFVGPRLQHOG-UHFFFAOYSA-N 469.397 6.161 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)c3ccc(Br)cc3)sc3c2CCC3)cc1 8445649 NEVWAYLDANBCAA-UHFFFAOYSA-N 485.403 5.903 0 40 JKAB CCOC(=O)Oc1c(C(=O)Nc2ccccc2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12 8453622 OFSSEZSVKSPDPT-UHFFFAOYSA-N 495.560 6.813 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccccc4Cl)n12)C[C@@H](C(C)C)OC3 8739428 BVFAFOIZFDEWCK-HNNXBMFYSA-N 477.080 6.104 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCOc3c(C)cccc3C)CC2=O)c1 8753441 XTZXUUIWFAHWJW-NRFANRHFSA-N 485.584 5.270 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCOc3cc(C)ccc3C)CC2=O)c1 8758573 KMKYJSYTWZQKFZ-OAQYLSRUSA-N 485.584 5.270 0 40 JKAB Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(C(C)C)cc2)N(CCc2ccccc2)C3=O)c(O)c1 8845787 ILSHYJYNZFWGAJ-NDEPHWFRSA-N 451.570 6.002 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3ccc(Cl)cc3Cl)c3ccccc32)N1c1ccccc1 8856975 WFNKGOWBCFRIHT-QHCPKHFHSA-N 455.366 5.473 0 40 JKAB C[C@H](NC(=S)NC(=O)c1cccc2c(Br)cccc12)C12CC3CC(CC(C3)C1)C2 9142320 VMNCXZSTUODGJH-IOAHRDFVSA-N 471.464 5.812 0 40 JKAB Cc1cccc(OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)c1C 9215903 HHJPPVXJGVRSCZ-DEOSSOPVSA-N 450.498 5.312 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)c(C)c1 9394794 AACFCMGUFRFNDJ-UHFFFAOYSA-N 471.626 5.727 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccccc1OCc1ccc(F)cc1 9403024 ARYAUUDZBMYDSB-UHFFFAOYSA-N 494.563 5.291 0 40 JKAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCc2csc(-c3ccccc3)n2)cc1OC 9440207 GGJDOUVTUYSQEP-UHFFFAOYSA-N 464.499 5.030 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1 9442686 BOKHTTZTXFJBND-HOTGVXAUSA-N 475.540 5.230 0 40 JKAB COc1cccc(NCc2nnc(SCc3nnc(-c4cccc(C)c4)o3)n2C2CCCCC2)c1 9468939 NYQRLKSHLJPYQE-UHFFFAOYSA-N 490.633 6.055 0 40 JKAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N[C@@H]1CCCc2ccccc21 9478604 GDWFAPZIXLKREC-QMHKHESXSA-N 457.603 5.436 0 40 JKAB COc1ccc(Br)cc1[C@H]1Oc2ccccc2C2=C1[C@H](c1cccs1)N1NC=NC1=N2 9487929 TXPJAGACERLFHL-FCHUYYIVSA-N 493.386 5.323 0 40 JKAB O=C(c1ccco1)N1N=C(c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)C[C@H]1c1ccco1 9489590 ZRNPHCYAYMTALS-NRFANRHFSA-N 495.944 5.318 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 9499328 MSNQAAYWRWWDDW-UHFFFAOYSA-N 481.803 5.024 0 40 JKAB Cc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)C45CC6CC(CC(C6)C4)C5)nnc23)c1 9512106 SOVVUDMHPUHKPD-UHFFFAOYSA-N 484.625 5.219 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1oc2ccccc2c1NC(=O)c1c(F)cccc1Cl 9518472 QQQOUQMXLFUPKD-UHFFFAOYSA-N 452.825 5.459 0 40 JKAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 9667619 CYJIBZYXFHOTEY-SFHVURJKSA-N 461.949 5.298 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(C)c(Cl)c1 9856091 OIPXXOIPLGWQMR-UHFFFAOYSA-N 492.934 5.371 0 40 JKAB COc1cccc(-c2nnc(S[C@H](C)C(=O)N3c4ccccc4C[C@H]3C)n2Cc2ccco2)c1 9864343 BMICXGXWVHJZLW-QZTJIDSGSA-N 474.586 5.053 0 40 JKAB COc1cc2c(cc1OC)CN(C(=O)CSc1nc(-c3cccs3)nc3ccccc13)CC2 9908842 YQQLRORZDOLTPB-UHFFFAOYSA-N 477.611 5.053 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCN(c2cccc(Cl)c2)CC1 11409175 FYWUNLYIVMIYNC-UHFFFAOYSA-N 464.780 5.583 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)s1 11614251 RYIXFRXONXTZOO-OAQYLSRUSA-N 459.571 5.563 0 40 JKAB CN(C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)cc1 11614389 MEQKQOKWAFKGGX-VWLOTQADSA-N 488.971 5.132 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc2ccccc2c(=O)s1 11692924 RHHKUAGLNRZZMV-UHFFFAOYSA-N 469.971 6.072 0 40 JKAB COc1cc(OC)cc(C(=O)Oc2ccc3oc(=O)c(-c4ccc(OC)c(OC)c4)c(C)c3c2)c1 11866203 ULGKYKRXNITCDX-UHFFFAOYSA-N 476.481 5.022 0 40 JKAB biogenic O=C(Nc1ccc2nc(Cc3ccccc3)n(Cc3ccc(Cl)cc3)c(=O)c2c1)c1ccccc1F 12465758 ZHYXDBYRRHKQIJ-UHFFFAOYSA-N 497.957 6.080 0 40 JKAB C[C@@H]1C[C@@H](N(C(=O)/C=C/c2ccco2)c2ccccc2)c2ccccc2N1C(=O)/C=C/c1ccco1 12559888 DBBFARRRJOFORE-VPSCAUEESA-N 478.548 6.499 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@@H](c2ccccc2)c2ccccn2)cc1 12562043 CTSBPBWSALPIMX-SANMLTNESA-N 472.566 5.243 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CN[C@@H](C)c3ccc4ccccc4c3)cc2)cc1 12817323 GVWQKZFVRLDTLT-IBGZPJMESA-N 453.542 5.390 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1 12857645 VGWWTESNBVRUHQ-GFCCVEGCSA-N 494.425 5.588 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc(OC)cc(OC)c2)cc1 13025520 QYITYYXXYFMFNN-SANMLTNESA-N 492.572 5.142 0 40 JKAB CCCCn1c(=O)c(CCC(=O)OCc2ccc(C(=O)Nc3ccccc3)cc2)nc2ccccc21 13038573 IETDBLJGTDFWAJ-UHFFFAOYSA-N 483.568 5.125 0 40 JKAB CCc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)n2)cc1 13110207 HCKUXIYIQAONCA-UHFFFAOYSA-N 469.632 5.190 0 40 JKAB C[C@H](OC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 13134683 VKYVJPSHNWWEJW-AWEZNQCLSA-N 462.760 6.349 0 40 JKAB Cc1cc(C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@@H](C)C3)c(C)n1Cc1ccco1 13141964 XWUQQUSKEMHQKR-QGZVFWFLSA-N 456.542 5.459 0 40 JKAB C[C@@H](OC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)N1CCCc2ccccc21 13148202 PIFREYVCGBTDDC-LJQANCHMSA-N 458.583 5.591 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494427 WCVCDRJOARQISK-DEOSSOPVSA-N 458.610 5.040 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccccc1Cl 13498146 WGBKVUHSCOJTGW-DEOSSOPVSA-N 470.997 5.916 0 40 JKAB Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)[C@@H](c2nnnn2C(C)(C)C)C(C)C)cc1 13498560 OUPKGCASZVALGV-RUZDIDTESA-N 472.637 5.286 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500067 VGCZUQBHJISRME-AREMUKBSSA-N 484.648 5.466 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc(Br)c1 13759007 RKMPIPFWWZSUGH-HXUWFJFHSA-N 474.326 5.055 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OC 13811556 UIIASNLBHLXFGE-HSZRJFAPSA-N 461.901 5.209 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1 14273369 SZLNCAADNLUBLF-UHFFFAOYSA-N 469.972 5.708 0 40 JKAB COc1ccc(N2C(=O)CS[C@]23C(=O)N2c4c(cccc43)[C@](C)(c3ccccc3)CC2(C)C)cc1 14671852 ACPYHQQOHWOFOU-URLMMPGGSA-N 484.621 5.463 0 40 JKAB COc1cc(/C=C/C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)ccc1OCc1c(Cl)cccc1Cl 15954058 VATUKPQJUNZBET-HRLKFXPXSA-N 490.427 5.748 0 40 JKAB biogenic O=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CNc1ccccc1I 16450462 DGKGENFXAGZTIV-OQLLNIDSSA-N 470.719 5.051 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cn(Cc2ccccc2)cc2c(=O)n(-c3ccccc3)nc1-2 17190064 XGZQJKXIVLYWTO-UHFFFAOYSA-N 488.469 5.458 0 40 JKAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)cc2)C1 17245443 UQBWCFRBVNULKT-SFHVURJKSA-N 491.638 5.636 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1cc(-c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)nc2ccccc12 18243998 WPTLQGWVCZKLSV-SZPZYZBQSA-N 496.563 5.129 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(C)C)cc2)c(C)c1 20004446 WSIDJLJXLCEJGU-VWLOTQADSA-N 464.631 5.264 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1 20010468 LFYNPOUHZFUDIC-UHFFFAOYSA-N 494.510 5.025 0 40 JKAB Cc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c(C)c1 20457207 QRZYHSVEUHWURA-HKUYNNGSSA-N 483.461 5.029 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 20611017 SNQSUEPSVJYJRP-ZDUSSCGKSA-N 475.763 6.095 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)c(Br)c1 20611018 ZGRARHYFXZOMCU-UHFFFAOYSA-N 499.796 5.779 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 20611167 HOKRLWFKXUVMOB-CYBMUJFWSA-N 459.308 5.581 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2cccc(Br)c2)n2c(nc3ccccc32)N1 20797353 LQCHPARGPBJHDT-QHCPKHFHSA-N 473.374 6.035 0 40 JKAB CCCCN(CCCC)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20842157 HHCQSWAQSBBXBU-UHFFFAOYSA-N 483.682 5.334 0 40 JKAB COc1ccc([C@H](CNC(=O)c2ccccc2SCc2cccs2)N2CCCC2)cc1 21912008 UDXVZXXDPQLVHJ-QHCPKHFHSA-N 452.645 5.616 0 40 JKAB COc1ccc(-c2nc(NC(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)sc2C)cc1 22065795 KFGHTKVPCTVIJL-UHFFFAOYSA-N 476.524 5.396 0 40 JKAB S=c1[nH]nc(-c2ccccc2)n1NCc1cccc(OCc2ccc(Cl)cc2Cl)c1 22110121 IGIHIYOPYAVUCG-UHFFFAOYSA-N 457.386 6.237 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccc(C)cc2)cc1 22278586 YKLFLYNLWQIBGP-UHFFFAOYSA-N 466.603 5.351 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1c(F)c(F)c(F)c(F)c1F 22708996 JQPGROXXHCVQEW-UHFFFAOYSA-N 473.184 6.749 0 40 JKAB Cc1c(-c2ccc(Cl)c(Cl)c2)nn(Cc2ccccc2F)c1-c1ccc(Cl)c(Cl)c1 22716771 RXZZAWIFVBCIEV-UHFFFAOYSA-N 480.197 8.327 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@]2(O)C1)[C@@H]1CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3=O 25553516 OKQBGCWEEWTXQS-WGCVXRBJSA-N 470.694 6.420 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2)cc1C(=O)N1CCCCCC1 26120087 YYDDKSSENKLGSB-UHFFFAOYSA-N 497.480 5.296 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(OCCSc2ccccc2)cc1 30857025 UWDZHBADNNUWLC-UHFFFAOYSA-N 485.674 7.711 0 40 JKAB C[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 30867794 IBTXQLLGCVTESH-OAHLLOKOSA-N 481.376 5.205 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 32114539 YZXHXXJHFPPUHO-UHFFFAOYSA-N 478.935 7.716 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 32116384 ZZNHYDPUKTUCDL-UHFFFAOYSA-N 481.346 6.104 0 40 JKAB O=c1nc(-c2cccs2)c2nc(N3CCCC3)sc2n1Cc1cccc(C(F)(F)F)c1 32615718 DLNHQIRYYSPYID-UHFFFAOYSA-N 462.522 5.249 0 40 JKAB COc1ccc(CCNC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1OC 32696337 VXSLJJDLBQWURO-UHFFFAOYSA-N 473.598 5.212 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)Nc5cccc(C)c5C)cc4s3)cc(=O)n2o1 33267257 XRPLCSLYRNVPAG-UHFFFAOYSA-N 491.598 5.759 0 40 JKAB O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccc2)n(-c2nc3ccccc3s2)n1 33435893 ASEYCCONZOPUHL-UHFFFAOYSA-N 463.566 5.603 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1Cl 34737036 BSISFRDTFLRXJJ-MRXNPFEDSA-N 493.412 5.359 0 40 JKAB O=C1N=C(N2CCN(c3ccccc3F)CC2)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1 35042899 DCOHERBJZKLDGD-JCMHNJIXSA-N 467.953 5.532 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](c1ccc(C(F)(F)F)cc1)N(Cc1cccnc1)Cc1ccco1 36351154 FPPJCVREYNYDPS-JOCHJYFZSA-N 484.526 5.617 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1OCC 39760923 ZIHYJQGOSQPKHR-KRWDZBQOSA-N 462.993 5.366 0 40 JKAB Cc1cccc(-c2nnc([C@H](C)Nc3cccc(NS(=O)(=O)c4ccc(C)c(C)c4)c3)o2)c1 40004964 AZWVHAKGLDHVIB-IBGZPJMESA-N 462.575 5.636 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1 40005451 JHCHNEDVEIOVPJ-IBGZPJMESA-N 460.843 5.320 0 40 JKAB Cc1cc(-c2ccccc2)c2c(n1)sc1c(=O)n(CC(=O)Nc3cc(F)ccc3C)cnc12 49422308 HOURILSXMWRDGS-UHFFFAOYSA-N 458.518 5.068 0 40 JKAB O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccc(OCc2ccc(Br)cc2)cc1 59195143 ZHHKLRUMRHGSES-MTJSOVHGSA-N 468.734 6.026 0 40 JKAB CC(C)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 59678162 QCFRJWDLZUSDTO-OCEWKHMESA-N 468.647 5.504 0 40 JKAB Cc1nc(COc2ccccc2/C=C/C(=O)Nc2cccc(CN3CCSCC3)c2C)cs1 62577408 JKMSGXQWBZCZTD-ZHACJKMWSA-N 479.671 5.540 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](C(=O)O[C@@H](C(=O)c3cccs3)c3cccs3)C2)cc1 65563367 PBUPUTXKPHNVJL-PGRDOPGGSA-N 453.585 5.138 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1ccc(F)cc1Cl 67689546 ZKBHYKDWXNGVOJ-UHFFFAOYSA-N 473.982 5.224 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@@H]1CCCN1C(=O)OCc1ccccc1)C1CCCCC1 72215737 LZFGROUXESFVFF-DEOSSOPVSA-N 479.621 6.630 0 40 JKAB O=C(COc1ccc(Cl)cc1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 96398752 ACAHMXQUKMSWIH-RZZHIHRVSA-N 492.953 6.820 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96398762 XNWBWOUSSPMZIB-LNMIWKSPSA-N 471.340 6.381 0 40 JKAB COc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2ON1c1ccccc1 101035563 HEBPGXFSRJKKIQ-FKBYEOEOSA-N 469.324 5.053 0 40 JKAB Cc1ccc(OC(=S)O[C@@H]2C[C@H]3C=C[C@H]4C[C@@H](OC(=S)Oc5ccc(C)cc5)C2[C@H]34)cc1 101138893 ZPBXGQBEJXNORK-DIWCYSIOSA-N 466.624 5.943 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1 102727190 SYDQJPRGIOPDIL-VETMOPARSA-N 463.986 6.478 0 40 JKAB COc1ccc(C)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2 103140769 LIVHLLYBOKTXQR-SILNSSARSA-N 494.547 5.540 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3n2)cc1 139120801 SIJONULBZZQBTQ-UHFFFAOYSA-N 460.917 5.668 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC(C)(C)C 222675691 YQYNLLNGHOICGM-INIZCTEOSA-N 451.394 5.013 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 222834191 POJYMHWQSAGWLD-DEOSSOPVSA-N 485.411 5.067 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1 222901379 GLYLQFSSUNJYGQ-DYESRHJHSA-N 479.042 5.002 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 223078957 ZUDNTYGTWQXFGK-GOSISDBHSA-N 467.407 5.088 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)ccc1C 223410432 PZVJULYHGCUERG-LBNVMWSVSA-N 486.656 5.545 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223752169 STBMPXRBSQIWBG-DNQXCXABSA-N 478.980 5.851 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 223832371 BHHDOJXDTQDIPI-KRWDZBQOSA-N 479.473 5.952 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(CC)cc1 223843906 WAFPLSGUBGEWSY-HSZRJFAPSA-N 479.448 5.658 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 223863063 OQENJHDKQTXBMS-QGZVFWFLSA-N 463.018 5.188 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223903434 RZGGLOJGKNMFLH-QGZVFWFLSA-N 479.473 5.870 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1Cl 223934330 WFHACUAVFBQRAU-INIZCTEOSA-N 497.886 5.279 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2C)c1 223942835 OGWRQSCQCFLUCZ-UHFFFAOYSA-N 471.582 5.342 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br 224099454 LJSDTDBRGYUMGE-LJQANCHMSA-N 489.454 5.141 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 224196710 ZAOHEJJWGHZCLM-RUZDIDTESA-N 482.983 5.024 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 224423842 GGJFMKULMGAEBY-PKTZIBPZSA-N 471.586 5.798 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1COc1cccc(C)c1 224462921 MKFQOZHCASSUJD-UHFFFAOYSA-N 475.566 6.226 0 40 JKAB CC(C)C[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccccc1 224544485 ZUNVRKJVOBMNNA-KRWDZBQOSA-N 499.445 5.163 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 224625176 UPJGXBHWOLHEDG-HXUWFJFHSA-N 450.604 5.466 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1Cl 224641668 QLOLYCNUGWNQTA-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224697064 VQOPZTMSCOUJRU-GOSISDBHSA-N 489.454 5.067 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 224876972 TXOSVKGDFFNBPU-NRFANRHFSA-N 469.840 5.769 0 40 JKAB CC(C)Oc1cccc(N(CCCC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)c1 224909902 CFQZAAGHBQGKSE-UHFFFAOYSA-N 480.586 5.558 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 224914396 XYFLLHGUDVUAJB-MRXNPFEDSA-N 453.435 5.419 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccccc1 224942848 WEYINKSPECJIQX-UHFFFAOYSA-N 498.048 5.473 0 40 JKAB COc1cccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224947677 GRWBIKHXFLJVGV-NRFANRHFSA-N 480.649 5.238 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225097085 FUNSYUMNIVSUEX-ROUUACIJSA-N 481.489 5.867 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 225130032 XBOAUYJTCPNTMQ-HSZRJFAPSA-N 459.055 5.688 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1NC(=O)C(C)C 225173729 JXIUILLDXDMRAL-XMMPIXPASA-N 468.644 5.379 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 225249371 GJCYASALGJFKDH-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 225301223 FCDPFUJEYOFICP-JOCHJYFZSA-N 479.448 5.631 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225306324 BLCXZKQVAIGXKV-SSEXGKCCSA-N 498.667 5.635 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225318901 IVGVSHFULWMWOE-MHZLTWQESA-N 494.676 5.628 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 225335681 AFNDYBUTZXTEGE-QFIPXVFZSA-N 481.489 6.118 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 225350616 NOQGBVOBOVFDDE-IZLXSDGUSA-N 497.668 5.903 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(C(C)C)cc1Br)[C@H](C)C(=O)NC(C)C 225490091 MKZNYGXKNMRROB-LJQANCHMSA-N 489.454 5.202 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225546753 YKKXLTWSOCPTBQ-LJQANCHMSA-N 454.979 5.046 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(C(C)C)c1C 225547208 BDYUASKTLZLLNV-RRPNLBNLSA-N 489.689 5.645 0 40 JKAB Cc1ccc([C@@H](NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c2ccccc2)cc1 225583706 JKXSFFDHOYMKHY-SANMLTNESA-N 450.985 5.905 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 225712654 GYKMSMYOQAEIPH-CYFREDJKSA-N 493.475 6.183 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Cl 225749941 IUNWYXBVHQBOKD-KKSFZXQISA-N 481.420 5.103 0 40 JKAB CC(=O)O[C@@H]1[C@H](C=C(C)C)O[C@@H]2C[C@]3(C)C4=C(CC[C@]3(C)[C@@H]2[C@@H]1C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC4 256546334 CPTYJLQLCCZXEV-JOWLOVAESA-N 498.748 7.008 0 40 JKAB COc1ccccc1[C@H]1CCCN1c1ncc(C(=O)O)c(CCCc2cn(C)c3ccccc23)n1 257264566 LVAPQRTVDOLBRW-RUZDIDTESA-N 470.573 5.192 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)cc1C 408544107 HHMFWMIRDCRPQS-UHFFFAOYSA-N 496.938 6.337 0 40 JKAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408550525 DCDLMDYYMQPLBP-UHFFFAOYSA-N 478.492 5.086 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1NC(=O)c1ccc(Cl)cc1 408562418 ZUEGBHZTAOIMFN-UHFFFAOYSA-N 477.007 5.514 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3cccc(C(=O)O)c3)cc2Cl)cc1Cl 408613496 UQLAUXROPAXYRS-UHFFFAOYSA-N 459.329 5.630 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1C(C)C 408677358 CGESAAYTEIPWQE-UHFFFAOYSA-N 488.631 5.037 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Cl)cc2)c2ccc(Br)cc2)cc1 408686941 STQCQNCZCSIHDP-JOCHJYFZSA-N 477.807 6.199 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)OCC(=O)c2ccccc2)nc1-c1ccc(Cl)cc1 408698471 PYHXFALKZDPMHH-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB COc1ccc(N(C)C(=S)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1 408979526 RIJLBQGCLNWWBL-UHFFFAOYSA-N 478.581 5.596 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)cc2Cl)cc1C 409093884 BJISFDIIBQZXML-UHFFFAOYSA-N 497.451 6.513 0 40 JKAB COc1cc(CNc2ccccc2C)cc(I)c1OCc1cccc(Cl)c1 409113543 GVIJJKUJIKRCFB-UHFFFAOYSA-N 493.772 6.453 0 40 JKAB O=C(O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O 409136178 UBFTVLQLLMYOIA-RGVLZGJSSA-N 498.354 5.302 0 40 JKAB CCOc1cc(Br)c(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409141960 OXIQMUAHNCYQFQ-KRWDZBQOSA-N 470.772 5.321 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409163798 XWYCHNWRNVLMBR-NRFANRHFSA-N 486.041 5.118 0 40 JKAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)C(C)C)cc1 409167210 HKINHVFOHHVXSM-XMMPIXPASA-N 487.629 5.135 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409194270 JDGGKFGJOYLTCY-WSDLNYQXSA-N 497.378 6.064 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409304447 QRKBOYJYBNWVGP-UHFFFAOYSA-N 485.049 5.821 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)C1=O 409332150 POWZXDBCTDKVAO-BUVRLJJBSA-N 474.582 6.037 0 40 JKAB COC(=O)COc1cccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccccc2)c1 409345911 LUYYIIRSBMFRHI-LJAQVGFWSA-N 478.548 5.604 0 40 JKAB Cn1c(SCc2ccc(Br)cc2)nnc1-c1cc2cc(Br)ccc2o1 409354608 ACAWYVPJZLYOOK-UHFFFAOYSA-N 479.197 6.046 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 409354696 BGUULVPSNHWXPX-FOKLQQMPSA-N 497.378 7.376 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nccs1 409363564 UNVYXUAVXNDPQT-UHFFFAOYSA-N 474.464 5.226 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Br)c(OCC)cc1OCC 409370431 QRACWMIVCWLPHG-SFHVURJKSA-N 467.385 5.014 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3O)n2CC)ccc1Cl 409412609 UXZCMFNQUPOBKS-UHFFFAOYSA-N 488.997 5.012 0 40 JKAB CCOc1ccc(Nc2cc(Nc3ccc(OCC)cc3)n(C(=O)c3ccc(OC)cc3)n2)cc1 575442825 DUJWWICETOGXJN-UHFFFAOYSA-N 472.545 5.865 0 40 JKAB CCOc1ccccc1CC[C@@H]1O[C@@H]2c3cccc(C(C)C)c3OC(C)(C)[C@H]2C[C@H]1C(=O)O 585264764 LOHYMQUKNGAHAR-CDTXBXJGSA-N 452.591 6.160 0 40 JKAB C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)CNC1=O 643564741 CSFWXLAOYJDGQT-LJQANCHMSA-N 488.550 5.238 0 40 JKAB COc1cccc2cc(Cl)c([C@H]3CC(c4ccccc4Cl)=NN3C(=O)CCCC(=O)O)nc12 1554503263 SPQSDNZOEXYPBH-LJQANCHMSA-N 486.355 5.483 0 40 JKAB CCn1cc(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 1775966386 AZOGACPFMQHAIG-UHFFFAOYSA-N 465.569 6.471 0 40 JKAB COCC(=O)N1CCCCCCCCN(C(=O)COc2ccc(Cl)cc2)Cc2ccccc21 2037884763 NTWMDDVYXGLBFJ-UHFFFAOYSA-N 473.013 5.081 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)nn3-c3ccccc3)n2)cc1 646626 AQKOXSMQBYCLFU-UHFFFAOYSA-N 499.518 5.396 0 40 JKAB COc1ccc(N(C)C(=O)c2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1 660012 KENDIIUFTJTLOT-UHFFFAOYSA-N 457.580 6.372 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1N[C@H](NC(=O)c1ccco1)C(=O)c1ccccc1 677546 YXQQGYUKYFUIHB-QHCPKHFHSA-N 474.538 5.236 0 40 JKAB CN(C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)c1ccc(OC(F)(F)F)cc1 719817 QHBGSZIVCLSPSS-UHFFFAOYSA-N 470.329 5.183 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(COc3ccccc3C)n2-c2ccccc2)cc1 786842 JVUKNCNHXDSFMH-HXUWFJFHSA-N 486.597 5.477 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)Nc1ccccc1Br 882884 GODLYCNDDRPESM-UHFFFAOYSA-N 495.402 5.192 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 1224165 KKTHCZNUGUWGMM-UHFFFAOYSA-N 458.587 5.029 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@@H](C)CC5)cc1 1339705 UQRDGQXLJSEQOV-ZDUSSCGKSA-N 491.642 5.275 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1cccc(C(F)(F)F)c1 1387942 JGEUBFRZJZQPAG-HSZRJFAPSA-N 454.473 5.185 0 40 JKAB CCc1ccc(Oc2coc3cc(OC(=O)c4ccc(Br)cc4)ccc3c2=O)cc1 1775194 COECMDBRGOEEBN-UHFFFAOYSA-N 465.299 6.129 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(c1ccccc1)c1ccccc1 1807227 JKXCZSQUISDIEV-UHFFFAOYSA-N 455.579 6.671 0 40 JKAB CC(C)CNC(=O)c1cc2ccc(OC(=O)c3c(Cl)ccc(Cl)c3Cl)cc2oc1=O 1907141 VKYPPPYZKSQHIF-UHFFFAOYSA-N 468.720 5.358 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1)c1cc(Cl)ccc1O 1919966 PJVDRLDBGLTUJH-UHFFFAOYSA-N 458.728 7.550 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=S)Nc2ccccc2)CCCC3)cc1 2252506 VAHHHQHTBIGQEY-UHFFFAOYSA-N 477.633 7.207 0 40 JKAB COc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5)nnc23)CCCC4)cc1 2271083 QXVHUKYDWBNSHA-UHFFFAOYSA-N 474.611 5.275 0 40 JKAB CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=S)NC(=O)c1cccc(Br)c1 2275534 LBQRGYAPEMJGTL-AREMUKBSSA-N 493.470 6.459 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(C(C)(C)C)cc1)N(c1nnc(CC(C)C)s1)C3=O 2406927 MMOCRIKKPVAPNB-HSZRJFAPSA-N 487.625 6.199 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(-c2ccc(F)c(Cl)c2)c2nc3ccccc3nc12 2406992 QLXQGBOPUBXABC-MRXNPFEDSA-N 487.966 5.700 0 40 JKAB COc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nnc2-c2cccc(OC)c2)cc1 2443617 OZPVFWXRAJPZBO-UHFFFAOYSA-N 471.504 6.263 0 40 JKAB COc1cccc(C(=O)OCC(=O)Nc2cc(-c3cc(C)c(C)cc3C)nn2-c2ccccc2)c1 2631554 VFUQLAOOWQDLPW-UHFFFAOYSA-N 469.541 5.269 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NC[C@@H](c3ccccc3)N(C)C)nnc2-c2ccccc2)cc1C 2638965 HMGCZKSNLGJLAI-VWLOTQADSA-N 485.657 5.062 0 40 JKAB Cc1sc2nc(CSc3nnc(-c4cccnc4)n3[C@H]3CCCC[C@H]3C)[nH]c(=O)c2c1C 2645825 QAQUTFYCXGTIRF-DYVFJYSZSA-N 466.636 5.298 0 40 JKAB Cc1ccc(-c2csc3nc(SCc4cccc5ccccc45)n(-c4ccccc4)c(=O)c23)cc1 2679492 BDFVKWWJCKBWQO-UHFFFAOYSA-N 490.653 7.868 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 2704168 MALMMDLQLVWFGM-DEOSSOPVSA-N 459.473 5.090 0 40 JKAB CCCC[C@@H](CC)c1nnc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)s1 2781900 MKVVGQIAROEZQA-GFCCVEGCSA-N 494.568 6.264 0 40 JKAB CC(C)c1ccc(-c2cc(C(F)(F)F)n(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)n2)cc1 2803263 BDLLMEPWMCOUAF-UHFFFAOYSA-N 466.385 6.750 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(C)cc(C)c4)c3N2)cc1OC 3012493 DOCLUFTZFBVOQJ-GHTZIAJQSA-N 474.483 5.430 0 40 JKAB O=C(Cc1ccccc1)N[C@@H](Oc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3018964 SMLCEWYGNJAAQA-HNNXBMFYSA-N 461.987 6.081 0 40 JKAB CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c2)cc1 3022196 HDKPWSCVUJAUET-UHFFFAOYSA-N 480.605 5.284 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1ccccc1OC)c(C)n2C(=O)c1ccc(Cl)cc1 3236043 QLSCHKJLWRATMX-UHFFFAOYSA-N 462.933 5.490 0 40 JKAB Clc1ccc(SCc2nc(N[C@@H]3CCCc4ccccc43)c3c4c(sc3n2)CCC4)cc1 3285297 HJDOKOCXRHGTAV-OAQYLSRUSA-N 478.086 7.615 0 40 JKAB Clc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2c[nH]c3ccccc23)cc1 3311423 LCBHGHPPWCIEDK-UHFFFAOYSA-N 495.833 7.124 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 3340523 GMLOORYTSOYJDP-UHFFFAOYSA-N 467.934 5.058 0 40 JKAB CC[C@@H](C)c1ccc(-c2cc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)cc1 3359821 LSQFGPNEOAEPLB-LJQANCHMSA-N 496.563 5.617 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)sc2C)cc1 3366243 LYHCMMZRQJNACP-UHFFFAOYSA-N 468.500 7.065 0 40 JKAB CCOC(=O)c1c(CNc2ccc(C)cc2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 3646831 AJINBDYRCJXRLH-UHFFFAOYSA-N 493.401 6.499 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1)c1ccc(F)cc1 3770772 NDKKUEKGCYTWGQ-UHFFFAOYSA-N 460.317 6.068 0 40 JKAB COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4)c3C)no2)c1 4119171 WCTLTWPDVZDNQP-UHFFFAOYSA-N 466.925 5.126 0 40 JKAB CCc1cccc2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc(-c3ccccc3)nc12 6860531 KMVIJWQNJBVBHD-UHFFFAOYSA-N 467.516 6.609 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H](CO)[C@@H]([C@@]3(C)CC[C@H](OC(C)(C)C)C[C@]3(C)O)CC[C@@]21C 8386986 AKVZSVSINCDHPZ-MWUWTTDDSA-N 478.802 7.625 0 40 JKAB O=C(CSc1nnc(-c2cccs2)o1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 8707411 DTCVLWKZOMCKRT-UHFFFAOYSA-N 454.499 5.148 0 40 JKAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cn1 8719252 CQAYEGNJQIOOFX-OAHLLOKOSA-N 491.448 5.074 0 40 JKAB CCOC(=O)C1=C(N)OC2=C(C(c3ccccc3)=Nc3ccccc3N2)[C@@H]1c1ccc(Cl)cc1 8781209 JUFXYKUDZUBIEY-NRFANRHFSA-N 471.944 5.645 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810552 FZUDXCIHTHKRME-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc4ccccc34)c2C(N)=O)C1 8831604 OEUYUPCDJNFRSS-OAHLLOKOSA-N 465.644 5.278 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 8831766 XFNYFPCIXCHCJU-INIZCTEOSA-N 453.995 6.106 0 40 JKAB O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1cccc2c(Br)cccc12 8832384 YZCRYRYNJKOQSA-UHFFFAOYSA-N 470.322 6.628 0 40 JKAB Cc1ccc(-n2c(N)c(C(=O)N[C@@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1Cl 8836684 DOOGTQVJYBCSLE-SFHVURJKSA-N 484.003 5.869 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cccc(Br)c1 8901892 HBWGTGZRYVYYGZ-UHFFFAOYSA-N 498.808 5.317 0 40 JKAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccc(Br)cc32)c(C)c1 8927678 NGXFFSHMGOONFV-MHZLTWQESA-N 492.413 5.690 0 40 JKAB CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 9064634 FSRVCQBECCQZRN-UHFFFAOYSA-N 462.571 5.349 0 40 JKAB Nc1c(C(=O)NCC(c2ccccc2)c2ccccc2)sc2nc(-c3cccs3)ccc12 9086398 IXPOOABFHKDLQN-UHFFFAOYSA-N 455.608 6.169 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 9242994 LGOZQVJJCBVELZ-VWLOTQADSA-N 494.378 5.886 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)o1)Nc1nc(-c2ccc(Br)cc2)cs1 9260682 AFONOWNZQCDNCZ-UHFFFAOYSA-N 473.377 5.353 0 40 JKAB COc1ccc(NC(=O)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)cc1 9291768 PFIRJZJKBVISGE-UHFFFAOYSA-N 489.619 7.289 0 40 JKAB CC(C)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9293689 RBFYMBCXCUSEOI-RPBOFIJWSA-N 455.949 5.663 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(C(C)(C)C)cc3)sc3ccccc3c2=O)cc1OC 9328019 ICOCOUYNWAVJQW-UHFFFAOYSA-N 473.594 6.496 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc(Cc2ccc3c(c2)OCO3)c1C 9390645 DIBMHSHFIASYIU-UHFFFAOYSA-N 479.598 6.103 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)Nc1ccc(OC(F)F)cc1 9403302 KIHLUUAXTJSGBZ-UHFFFAOYSA-N 478.590 5.768 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)n2)cc1 9464547 HJCIBFIQGONCEF-UHFFFAOYSA-N 467.645 5.428 0 40 JKAB CCc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2C[C@H](O)c2ccccc2)cc1 9507760 COSNKCONCGSOCI-PMERELPUSA-N 483.615 7.433 0 40 JKAB CCn1c(S[C@@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)nnc1-c1ccccc1OC 9508993 KKIUTFBHIYETOP-KGLIPLIRSA-N 481.647 5.250 0 40 JKAB Cc1nc(SCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c2c(C)c(C)sc2n1 9536249 DYOGQDPFJQTRMC-MRXNPFEDSA-N 454.646 5.682 0 40 JKAB CCCN(C(=O)c1cc(OC)cc(OC)c1)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9607092 PIYNVDLSCKKTRT-UHFFFAOYSA-N 464.631 6.932 0 40 JKAB C[C@H](OC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9633414 RMGNGKURODEBFX-LBPRGKRZSA-N 480.826 5.388 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)on1 9646558 ZHFVNRYIVMZSSR-UHFFFAOYSA-N 459.641 5.452 0 40 JKAB C[C@H](NC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)C12CC3CC(CC(C3)C1)C2 9662226 SVVSNRAYAGLHHY-ABROSTTOSA-N 472.964 5.215 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCC(c3nc4ccccc4[nH]3)CC2)cc1 9713580 IHCSIXUVCBRRAZ-VWLOTQADSA-N 499.640 5.190 0 40 JKAB Cc1cccc(C(=O)n2nc(NCc3cccc(Cl)c3)nc2NCc2cccc(Cl)c2)c1 9847106 YABYWGDZRNNZRF-UHFFFAOYSA-N 466.372 5.806 0 40 JKAB CC(=O)N1CCN(c2nc(/C=C/c3ccc(Br)cc3)nc3sc4c(c23)CCCC4)CC1 9908667 SQXCKDSDCAXZLW-DHZHZOJOSA-N 497.462 5.172 0 40 JKAB CCOc1cc(C(=O)Nc2c3c(nn2-c2cccc(C)c2)CSC3)cc(OCC)c1OCC 11667101 UCDIQBSJAGUBIY-UHFFFAOYSA-N 467.591 5.376 0 40 JKAB Cc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 11852688 KYFUKEWBHSXPDM-VWLOTQADSA-N 481.024 7.676 0 40 JKAB O=C(Oc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccc5ccccc45)=NN23)cc1)c1ccccc1 12124433 OBWAIESSQOQMPR-BHYZAODMSA-N 496.566 7.301 0 40 JKAB O=C(Nc1cc(Cl)ccc1OC[C@@H]1CCCO1)c1ccc(OCCOc2ccccc2)cc1 12137915 PPEPJKYPDATMSF-QHCPKHFHSA-N 467.949 5.608 0 40 JKAB CC(C)Oc1ccc(C(=O)Oc2ccc(Br)cc2Br)cc1Br 12138612 MDQKEPPKKCXDHU-UHFFFAOYSA-N 492.989 5.981 0 40 JKAB CN(C)CCCN(C(=O)c1ccc(Br)cc1)c1nc2ccc(Cl)cc2s1 12140931 SEINEGVIKROMMX-UHFFFAOYSA-N 452.805 5.311 0 40 JKAB COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)N(C(C)C)C(C)C)cc1 12555567 QDJYNOBCTUKJGC-LTGZKZEYSA-N 472.585 5.532 0 40 JKAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2cccc(OCc3ccccc3)c2)NC(=O)N1 12564465 FNKFRIXDTUZSFS-HSZRJFAPSA-N 481.474 5.551 0 40 JKAB Cc1cc(C)c2cc(CN(C(=O)c3sc4cc(F)ccc4c3Cl)C3CCCCC3)c(=O)[nH]c2c1 12644324 INJFRBWOTSGVCA-UHFFFAOYSA-N 497.035 7.127 0 40 JKAB C[C@H]1CCC[C@H](NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)[C@@H]1C 12653322 PPLHKITUTHCKBG-YRNRMSPPSA-N 456.562 5.246 0 40 JKAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccc(-c3nccs3)cc2)[C@H]1c1ccc(OC)cc1 12676857 IXPZZEDEKYWAQC-LADGPHEKSA-N 463.603 5.537 0 40 JKAB CC(C)OCCCn1c(S[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)nc2ccccc2c1=O 12760422 GFSFWPXECOJLEC-OAHLLOKOSA-N 494.444 5.638 0 40 JKAB COc1ccc([C@H](CNC(=O)Cc2coc3cc4c(cc23)CCC4)c2c[nH]c3ccccc23)cc1 12771288 CWEHWXHWNKWOHR-SANMLTNESA-N 464.565 5.902 0 40 JKAB CN(C(=O)CN1CCCC[C@@H]1c1nc2ccccc2s1)c1ccccc1C(=O)NCc1ccco1 12817598 GMUIJUZGBPTNTD-HSZRJFAPSA-N 488.613 5.009 0 40 JKAB COc1cc2c(c(OC)c1)C(=O)O[C@@H](C)CCC[C@H](NCCc1ccccc1)CCC/C=C/2 12888364 KMRHQMFLUGSDOX-WPLBOJPQSA-N 451.607 5.817 0 40 JKAB CC(=O)Nc1cccc([C@@H](C)N(Cc2ccccc2)S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 12901154 HWAXQMOHKBDTEL-QGZVFWFLSA-N 476.520 5.616 0 40 JKAB Clc1cc(Cl)cc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1 13039540 DZEGOOVMBZAFPZ-UHFFFAOYSA-N 450.391 5.501 0 40 JKAB CCc1ccc([C@H](NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)c2cccc(F)c2)cc1 13070969 QSJWQJHGZBECEN-DQEYMECFSA-N 499.051 5.799 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)Oc2cccc(Cl)c2Cl)c1 13074408 HHBZEOZUTCXOEH-UHFFFAOYSA-N 480.369 5.355 0 40 JKAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1cccc2cccc(Cl)c12 13101736 ZPJDEENAXKVZRU-UHFFFAOYSA-N 474.007 5.372 0 40 JKAB Cc1sc2nc(CSc3ccccc3)nc(N3CCN(C(=O)c4ccco4)CC3)c2c1C 13120519 NANLCJMKBJKKHV-UHFFFAOYSA-N 464.616 5.156 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2ccccc2)Cc2nnc(-c3cccs3)o2)c(C)c1 13149578 RPHZUCRNMPANLK-UHFFFAOYSA-N 453.589 5.114 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13498262 GJQPMMYQLQAWMP-SANMLTNESA-N 462.615 5.441 0 40 JKAB Cc1cccc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 13500315 HVDPDWMOJOCIAC-AREMUKBSSA-N 470.621 5.338 0 40 JKAB CC(C)c1nc(SCC(=O)Nc2ccccc2-c2ccccc2)c2cnn(-c3ccccc3)c2n1 13561681 SZVUQFMTTVNRFE-UHFFFAOYSA-N 479.609 6.337 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2ccc(C)c(Cl)c2)cc1 13668840 FVJLKUZBPWJMQC-UHFFFAOYSA-N 469.006 5.132 0 40 JKAB O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 14075473 KFIIIZBQJGZKEI-MRXNPFEDSA-N 497.642 6.230 0 40 JKAB O=C(NC(=S)Nc1ccccc1OC(F)F)c1ccc(-c2ccc(Cl)cc2Cl)o1 14271095 BFORTHZIKBWPLZ-UHFFFAOYSA-N 457.285 5.982 0 40 JKAB CCOc1cc(/C=C/c2nc3cc(C)c(C)cc3s2)cc(Br)c1OCC(N)=O 16044258 BMSCZEHEXKGUGI-AATRIKPKSA-N 461.381 5.109 0 40 JKAB S=c1oc2ccccc2n1CSc1nnc(SCn2c(=S)oc3ccccc32)s1 16545137 WDTXPNPAQJTHCE-UHFFFAOYSA-N 476.655 6.592 0 40 JKAB CCOC(=O)C(C)(C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1 16757826 DUEGBVAMQWSSDZ-UHFFFAOYSA-N 451.979 6.175 0 40 JKAB COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@@H]4C(C(C)C)=C[C@@]3(CC[C@@H]12)c1c(OC)ccc(OC)c14 17145484 RBBZVTLSFMUCIE-IGCJPRCUSA-N 452.635 6.421 0 40 JKAB CC(C)(NC(=O)Nc1ccc(Cl)cc1)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)cc2)c1 19075317 RCTHLROOVCFHJU-UHFFFAOYSA-N 499.442 7.107 0 40 JKAB O=C1C[C@@H](c2ccccc2O)Cc2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)ncc21 19921495 GPPDQQGQEJGRKH-DEOSSOPVSA-N 490.607 5.007 0 40 JKAB C[C@H](NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)c1ccc(C(C)(C)C)cc1 20487411 RNGDXYUAJAEGJF-KRWDZBQOSA-N 466.578 5.176 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)COc3ccccc3C)cc2s1 20894909 PKULFHQEMDMFOF-UHFFFAOYSA-N 477.611 5.661 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1F 21031094 BVLPNHNTNVANBA-UHFFFAOYSA-N 472.582 5.495 0 40 JKAB CCOc1ccc(-n2c(C)c(C)c3c2ncn2nc(CSc4nc5ccccc5o4)nc32)cc1 21801398 JVCQVNDWTDAGJT-UHFFFAOYSA-N 470.558 5.517 0 40 JKAB CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(C)cc2C)nc1O 21882728 UBLRINVDNIQROH-HXUWFJFHSA-N 479.606 5.027 0 40 JKAB CCOc1cc(CNCCN(CC)CC)cc(Br)c1OCc1ccc(Cl)cc1 22075476 WDIFNYUMRKLBQB-UHFFFAOYSA-N 469.851 5.512 0 40 JKAB COc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 22509566 HVINVILKOHHGSV-WINIVTDRSA-N 460.599 5.003 0 40 JKAB O=C(Nc1ccccc1I)c1ccccc1-c1ccc(Cn2cccn2)cc1 22522563 PRBIEOOXSYTXIS-UHFFFAOYSA-N 479.321 5.455 0 40 JKAB CCc1ccc(N(CC(=O)N[C@@H](CC)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 22534956 YOUHISZBHCTEDU-VWLOTQADSA-N 450.604 5.020 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1C 22539539 HYSNCGRRMPSIFO-CJFMBICVSA-N 485.049 5.032 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cc(Cl)c(OC)c(Cl)c2)cc1 22566373 MQLDYDLBBSWTMC-UHFFFAOYSA-N 459.329 5.421 0 40 JKAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)[C@H]1CCCN(C(=O)c2cccs2)C1 23019173 ILTGLBMXHPNFBR-KRWDZBQOSA-N 487.419 5.281 0 40 JKAB Cc1cccc(-c2nnc(SCc3cc(=O)n4c5c(sc4n3)CCCC5)n2Cc2ccco2)c1 23968160 BMHANFWEKGRAHI-UHFFFAOYSA-N 489.626 5.135 0 40 JKAB Cc1cc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)ccc1Br 25748474 ABYACRDJLQTDCU-CQSZACIVSA-N 487.467 5.463 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1C(=O)N1CCCCCC1 26120576 YUXIKLUGMHTSBJ-UHFFFAOYSA-N 473.447 5.532 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccccc1SC[C@@H]1CCCO1 26768980 YWYQHCCLRALORP-INIZCTEOSA-N 454.573 5.105 0 40 JKAB c1ccc(-c2csc3nc(-c4ccccn4)nc(Sc4nnc(-c5ccco5)o4)c23)cc1 32533709 IWOFQQAXWMKTDI-UHFFFAOYSA-N 455.524 6.215 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2c(-c3ccccc3)cn(C)c2c(=O)n1CCC(C)C 33114527 XOVBDTCZCIAAQW-UHFFFAOYSA-N 488.657 5.796 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccc(Cl)cc1 34716055 JOSLMSQPQCJPTF-UHFFFAOYSA-N 489.797 6.131 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)cc1 35671795 XGELISIHWPQNJR-UHFFFAOYSA-N 455.583 6.612 0 40 JKAB C[C@]12CC[C@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 36371973 QSEBTTYLHXQXSF-GSJYHJNZSA-N 480.604 6.988 0 40 JKAB CN(C(=S)NCCCN1CCOCC1)[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 36575499 MCRVSVRNRBHWBE-DVECYGJZSA-N 492.516 5.489 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1 39757868 TVWMWLNFNOUTEY-HXUWFJFHSA-N 476.020 5.682 0 40 JKAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 44901576 SIJWHJBXAUTDKH-UHFFFAOYSA-N 497.425 5.534 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3n2)cc1 57314016 XJXHIJARKNACFP-UHFFFAOYSA-N 465.351 5.288 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(C)C)c3)nc3ccsc3c2=O)c(C)c1 57488683 SZMNMTHMZMJELW-UHFFFAOYSA-N 463.628 5.918 0 40 JKAB CCCCc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 59488502 TYYHUSYLMUPKJV-SSEXGKCCSA-N 462.593 7.379 0 40 JKAB O=C(c1cnc2ccc(Cl)cc2c1Nc1ccc(Cl)cc1Cl)N1CCSCC1 64819993 SJUQKRSYVPLTJR-UHFFFAOYSA-N 452.794 6.128 0 40 JKAB CSc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985633 MALNHMXCPZGAPP-QHCPKHFHSA-N 496.654 5.301 0 40 JKAB CCN(Cc1ccccc1)C(=O)Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1 67207766 BXMCNZCSNFUTTQ-UHFFFAOYSA-N 483.341 5.155 0 40 JKAB CC(C)(C)OC(=O)N[C@H]1CCc2nc(-c3ccncc3)nc(Nc3cccc(C(F)(F)F)c3)c2C1 72341339 PYZSAQOFJRQSJH-SFHVURJKSA-N 485.510 5.683 0 40 JKAB O=C(COc1ccccc1Cl)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 96398751 OFZSURYDLHXGKO-NSMNXUMOSA-N 492.953 6.820 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 96787039 DRCQQQVMZQACSR-VSKRKVRLSA-N 453.325 5.353 0 40 JKAB Cc1cc(Br)ccc1NS(=O)(=O)c1ccc(Br)c(C(F)(F)F)c1 98072739 BZUWMZKHPYNVTD-UHFFFAOYSA-N 473.108 5.340 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4cccc(Cl)c4)[C@@]2(C)Oc2ccc(C)cc23)c(C)c1 100031392 FGKWJSVMBHPNTJ-DXBVXKBHSA-N 492.044 6.065 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(F)cc1 106703017 AMMPIMAFARMULP-MYYYXRDXSA-N 477.557 6.348 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O 205758307 SXXMOUJZZQTHFK-LICLKQGHSA-N 499.757 5.580 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 222496783 IINIACAKBGULMB-AOMKIAJQSA-N 465.421 5.267 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222605084 HNOGLRRDSOCFQA-REWPJTCUSA-N 459.030 5.100 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 223410524 RKVVFBCREILFNZ-RUZDIDTESA-N 499.051 5.738 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 223425307 OXTFORQKCAPTLO-NRFANRHFSA-N 485.049 5.646 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1cc(C)ccc1C(C)C 223444326 PMQZHYLWJSONDY-SFHVURJKSA-N 453.966 6.979 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccccn1 223528525 HBKLCDFNPMDWKP-PKTZIBPZSA-N 480.424 5.747 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Cl 223586096 KKXDUHAEWZXPHQ-FQEVSTJZSA-N 481.420 5.103 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 223712122 IDMYCLBAZOMTTP-WXVAWEFUSA-N 492.660 5.614 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 223748186 JRTKSIBFDOMHHV-UHFFFAOYSA-N 470.550 5.805 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)cc1OCC 223806186 DNBJTZCEJAHKTQ-JOCHJYFZSA-N 480.649 5.201 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)c1 223985445 DBUSCZXECOCBJM-FTJBHMTQSA-N 483.597 5.016 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 224004389 NKDSIIWZEKBOIL-IBGZPJMESA-N 491.459 5.774 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 224067830 AWUFYVYDKIFSAG-MUUNZHRXSA-N 488.697 5.703 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccccc1C 224103906 PUONHFZLPCYYSS-UHFFFAOYSA-N 455.579 6.986 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224184211 DKZWRUOUOGAGJD-MHZLTWQESA-N 472.629 5.183 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1Cc1cccnc1 224391128 OBQCZAHKLJFDDY-DQEYMECFSA-N 457.578 5.259 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224411878 NSBLEOFNBSNKKO-HHHXNRCGSA-N 490.619 5.376 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 224556370 WZDHKTVLWLXMHX-QHCPKHFHSA-N 461.071 5.461 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1CSc1ccc(Cl)cc1 224676827 SASMQCCNYPULRS-UHFFFAOYSA-N 454.979 6.242 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 224808825 LLNAOBPIXGWBEM-OAQYLSRUSA-N 469.840 5.769 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 224818324 ZFYQKFXECVAEBG-INIZCTEOSA-N 465.396 5.541 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)c1 224846556 XPQMCWZYQXFGQD-CLJLJLNGSA-N 470.598 5.375 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225135642 HJNDCNBKHQVYNL-UXHICEINSA-N 461.071 5.522 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1C 225173105 ZUNQHJQOTUMZMT-KAYWLYCHSA-N 487.673 6.222 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 225218674 YHWLNCNCSYJYSN-HSZRJFAPSA-N 477.432 5.629 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 225274866 FLWKXDNPXKOHAF-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)c(C)c1 225332370 GHVSMZDLNPTIJH-LJAQVGFWSA-N 486.656 5.547 0 40 JKAB CCOC(=O)c1cc(NC(=S)NCCSCc2c(F)cccc2Cl)ccc1Cl 225369244 WAFDXFQPARNFCR-UHFFFAOYSA-N 461.411 5.529 0 40 JKAB COC(C)(C)CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1Cl 225557987 QBUDYHPEUVIKCI-UHFFFAOYSA-N 498.878 7.681 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225576832 IVCVLWSALDLRFV-SQJMNOBHSA-N 452.639 5.393 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c1 225587270 WEACWISHLPRJLJ-KAYWLYCHSA-N 499.615 5.321 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225605907 ISOFSRRLAJFNJI-VGSWGCGISA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225742260 BQUQZYNYJNFXFL-MHECFPHRSA-N 493.475 6.218 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C)CCC(=O)O)[C@@]1(C)CC3 253530334 OBBXOFBLEKETGL-FDIQTBCWSA-N 458.683 7.168 0 40 JKAB biogenic O=C1O[C@@]2(CCCN(Cc3ccccc3OCc3cccnc3)CC2)CN1c1ccc(F)cc1 257225882 FIFORYNBEWTAMQ-HHHXNRCGSA-N 461.537 5.181 0 40 JKAB CCOc1cccc2c1O[C@](C)(CCC=C(C)C)[C@H]1CC3(CCN(C(=O)OC(C)(C)C)CC3)CO[C@H]21 257248823 JFJRPMAJFKMKTN-ZLZBJJAKSA-N 499.692 7.078 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC2(CC1)CO[C@H](Cc1cccc(Cl)c1)C2 257293696 QQTAVVQCOVOVFK-HSZRJFAPSA-N 463.965 5.176 0 40 JKAB COc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 260710215 DVMWKEKOOOVJGR-LJQANCHMSA-N 453.656 5.053 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3)n2)cc1 408545593 WJJSLCPSGJMFCI-UHFFFAOYSA-N 484.606 5.548 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccccc1 408550303 CMSYSBHFIGMCJO-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB O=C1CS[C@H](c2c(OCc3cccc4ccccc34)ccc3ccccc23)N1c1ccc(Cl)cc1 408556185 IEODYCZCQMMBHN-SSEXGKCCSA-N 496.031 8.004 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c1 408571711 DBEUHTBXCVGNIU-JLHYYAGUSA-N 453.951 5.475 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(I)cc1C(F)(F)F 408572228 HNKZXGTXKAHUOD-DHZHZOJOSA-N 483.227 6.222 0 40 JKAB Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1cc2ccccc2o1 408596048 NLJUBFRDZNPSRR-UHFFFAOYSA-N 470.579 6.150 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)O)n[nH]1 408631156 FLIXSBCUEGWYMJ-GRSHGNNSSA-N 494.400 5.869 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(NC(C)=O)cc1 408637969 OMTPSNLQMBXKPQ-UHFFFAOYSA-N 497.930 5.326 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)cc2)c1 408643824 RYBHVANZVDRZEN-QFIPXVFZSA-N 456.586 6.519 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccc(C)c(C)c2)cc1 408648524 YXUQWMCMNLPKFM-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1cccc(Cl)c1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408649299 DDHVTCSHHYPUKL-LMHXZZLNSA-N 454.740 5.438 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Br)c1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408655619 LFJFLOQKGHAHRG-CSKPTYFESA-N 499.191 5.547 0 40 JKAB Cc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)c1 408659137 MATRQOLETPJBAT-JOCHJYFZSA-N 486.568 5.247 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cccc2ccccc12)Nc1cc(C(F)(F)F)ccc1Cl 408666989 INJOPVSUHISTIS-UHFFFAOYSA-N 478.854 5.413 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cc(Cl)ccc3C)n2)c1 408697532 KFXYASKFSNULGK-UHFFFAOYSA-N 483.355 5.819 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 408703221 PVXCOERVDVSDRT-UHFFFAOYSA-N 470.978 5.559 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408972933 HXYIFNYHPTYHEX-RUZDIDTESA-N 450.991 5.717 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(CSc2ccc(Cl)cc2)cc1 409024294 JJNUSLAZMXYEPQ-UHFFFAOYSA-N 487.024 6.815 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C/c2cccc(OCc3ccccc3Cl)c2)C(=O)O1 409067017 OPQRYZARUOFARW-CIAFOILYSA-N 454.309 5.926 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C(=O)N1CCCc1ccccc1 409127230 CCADFDLDHAQAIM-TURZUDJPSA-N 497.591 7.227 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccc(Br)cc23)C1=O 409136576 XNSMPCOLUWVGED-MTJSOVHGSA-N 469.404 6.289 0 40 JKAB O=C1S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C(=O)N1Cc1ccccc1Cl 409150445 CDVKDCJOFXUWHP-RQZCQDPDSA-N 476.316 5.951 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)CC1 409175740 BNPNYKOOZUDQGR-GWHRYDNLSA-N 458.602 5.398 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)cc1 409177211 DNHBFRPEPQARIC-ZHZULCJRSA-N 464.568 5.668 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)OC(c3ccccc3)c3ccccc3)c2)cc1 409177630 BEEIMNSMOREYGW-UHFFFAOYSA-N 463.577 7.183 0 40 JKAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)c1ccc2ccccc2c1 409180714 ZEBVUFRTWMMBBX-UHFFFAOYSA-N 499.906 5.342 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(Oc3ccccc3)cc2)nc1-c1ccc(F)cc1 409193164 DFORPIANMOZUFH-UHFFFAOYSA-N 488.584 7.296 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1 409207556 WRKRIGJIAPKKHN-FSJBWODESA-N 476.363 6.089 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409209508 FZEJRUQCVYYQHE-SGEFVQMOSA-N 452.359 6.420 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(F)c(F)c2)cc1 409265382 UNYZSOXHXZAMBO-UHFFFAOYSA-N 492.547 5.921 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1cc2ccccc2o1 409342884 GZKGGVJQNXRNOV-UHFFFAOYSA-N 464.547 5.007 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCC(C)C 409353906 UNIARCJXYKBWAS-NHDPSOOVSA-N 459.951 5.303 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)c2ccccc21 409366265 ZPHDWXPVNHCEJG-NHDPSOOVSA-N 467.978 5.688 0 40 JKAB CCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367162 HUPJTHHOTGXGDW-UHFFFAOYSA-N 464.631 5.046 0 40 JKAB COc1cccc(/C=C(/CC(=O)N2CCNC(=O)C[C@H]2c2ccccc2)c2nc3ccccc3s2)c1 512200027 WGENZAJOUGBWTD-YVVITCHPSA-N 497.620 5.325 0 40 JKAB CN1CCOc2ccccc2CCCC[C@]2(CCCN(C(=O)Cc3ccc4ccccc4c3)C2)C1=O 643561631 XSOVMCLKGVFMLX-WJOKGBTCSA-N 484.640 5.255 0 40 JKAB O=C(CC1CCCC1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570512 HQKTXVLSSPFUBF-UHFFFAOYSA-N 489.704 5.878 0 40 JKAB O=c1c2cc(F)c(F)cc2nc(SCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)n1C1CC1 2087188632 GDIHJUKMBWWRLV-UHFFFAOYSA-N 496.417 5.251 0 40 JKAB Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1C(=O)N1CCCc2ccccc21 720968 JAEDSJQTODTATO-UHFFFAOYSA-N 470.882 5.970 0 40 JKAB CC1(C)Cc2ccccc2-c2nnc(SCC(=O)N(c3ccccc3)c3ccc(O)cc3)n21 882891 WULWVKLKASBQHI-UHFFFAOYSA-N 456.571 5.399 0 40 JKAB CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1Cc1nccc2cc(OC)c(OC)cc12 898518 MBYXEBXZARTUSS-IOZGHAEBSA-N 476.617 5.457 0 40 JKAB biogenic,in-vitro O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N(c1ccccc1)c1ccccc1 915496 QKWMLKHCUHQFJQ-UHFFFAOYSA-N 467.550 5.495 0 40 JKAB Cc1cc2cc3c(cc2nc1SCC(=O)N1c2ccccc2Sc2ccccc21)OCCO3 928348 NDGGVSCVPYTFPV-UHFFFAOYSA-N 472.591 6.236 0 40 JKAB O=C(COc1ccc(C(=O)Nc2ccccc2Cl)cc1)Nc1cc(C(F)(F)F)ccc1Cl 937249 ZKHOEVHOVANLEP-UHFFFAOYSA-N 483.273 6.282 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3cc(C)cc(-n4nc5ccccc5n4)c3o2)c(C)c1 1013300 KQVSISRCDUQXHY-UHFFFAOYSA-N 457.559 5.526 0 40 JKAB O=C(NCc1ccccc1)Nc1ccc(-c2ccc(NC(=O)NCc3ccccc3)cc2)cc1 1084499 HLUMBUXQPUTTSC-UHFFFAOYSA-N 450.542 5.997 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cccc(C(F)(F)F)c2)cc1 1104199 WYCHPOHXJYBFOY-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1ccccn1)c1ccc2c(c1)OCO2 1339094 ZYULLGORCDNTES-RUZDIDTESA-N 491.975 5.301 0 40 JKAB COc1ccccc1NC(=O)N(CCc1ccccc1C)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1371187 BDXZNLJVWYSMPE-UHFFFAOYSA-N 469.585 5.739 0 40 JKAB COc1ccc(-c2cc(NC=O)n(-c3nc(-c4ccc(Br)cc4)cs3)n2)cc1 1405047 VAHGZOZBRPRDRR-UHFFFAOYSA-N 455.337 5.002 0 40 JKAB S=c1nc(-c2[nH]c(=S)nc3c2CCCCCCCCCC3)c2c([nH]1)CCCCCCCCCC2 1588461 KNTDIFHAESKGMR-UHFFFAOYSA-N 498.806 8.698 0 40 JKAB in-vitro O=C(CCC1(CCC(=O)c2ccccc2)c2ccccc2C(=O)c2ccccc21)c1ccccc1 1603086 MAKVJESWALYYAL-UHFFFAOYSA-N 458.557 6.843 0 40 JKAB O=C1OC(c2cc(F)c(F)cc2Cl)=N/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 2054679 YEIHSDQOFXWIMI-IDUWFGFVSA-N 453.750 6.242 0 40 JKAB O=C(c1ccccc1)c1c(-c2ccccc2)oc(-c2ccccc2)c(C(=O)c2ccccc2)c1=O 2077699 UDJJQLRZEDNVMG-UHFFFAOYSA-N 456.497 6.436 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(c2ccc(Br)cc2F)C4)cc1 2114218 FFXSELILGRWJLC-UHFFFAOYSA-N 482.305 5.727 0 40 JKAB biogenic COc1cccc(-c2nc(C(=O)NCCCc3ccccc3)cc3c2[nH]c2ccccc23)c1OC 2121006 XJPCRKKWBQLOKJ-UHFFFAOYSA-N 465.553 5.763 0 40 JKAB biogenic CCCCCCc1c(C)c2cc(Cl)c(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2oc1=O 2140697 DOYJVQDJNYTTHW-UHFFFAOYSA-N 488.964 6.123 0 40 JKAB biogenic COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2ccc(C)cc2)cc1 2253379 HQHKAFYHEFCHLA-RPBOFIJWSA-N 468.582 5.499 0 40 JKAB COc1ccc(/C=C/C(=O)N2c3cc(C)ccc3[C@@](C)(c3ccccc3)CC2(C)C)cc1OC 2298736 JJAVOYMRVQXWBJ-QZOFMVIASA-N 455.598 6.547 0 40 JKAB COc1ccccc1NC(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 2357983 PIPROWZJVXFCAY-UHFFFAOYSA-N 496.010 7.325 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCc1c(F)cccc1Cl 2397319 GOJLRCHUYQSCOH-UHFFFAOYSA-N 480.919 6.555 0 40 JKAB biogenic Cc1ccc(-n2nc(C)c3c2N=C2C(Nc4ccccc4)=Nc4ccccc4N2[C@@H]3c2ccccc2)cc1 2400536 OPMQSVVCQKYTPE-GDLZYMKVSA-N 494.602 7.284 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1ccccc1-c1ccccc1 2415390 PPHCNPPVMYHNSO-UHFFFAOYSA-N 488.037 7.410 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1cccc(Br)c1 2428689 DSEZVALIPUGBPU-HXUWFJFHSA-N 490.781 5.569 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)COc4ccccc4)c3)nc2c1 2590393 GKWCSASGRXWOGQ-MRXNPFEDSA-N 494.016 6.554 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nc2c1 2593039 ZQMYSJLUMYISQH-HNNXBMFYSA-N 492.044 7.405 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c(C)c1 2624585 YXKQCLMJLNLRSS-UHFFFAOYSA-N 458.543 5.011 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(NCc2ccccc2)s1)c1ccccc1 2661997 VNOIFUXYMMYNTI-HXUWFJFHSA-N 450.564 5.761 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1C 3221902 UBJVPIZBBFARLG-UHFFFAOYSA-N 461.543 5.347 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 3253167 RBCHNYVBDRPYHQ-SFHVURJKSA-N 478.017 5.269 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCc1csc(-c2ccccc2)n1 3274635 MDXDINZUIIRXBM-UHFFFAOYSA-N 481.697 6.616 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)s1 3323585 MDIGFNWAGMLBIC-UHFFFAOYSA-N 475.905 5.088 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccc(Br)cc3)n2)c1 3340240 VORWCJCXFQMWKZ-UHFFFAOYSA-N 465.394 5.321 0 40 JKAB CCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C(F)(F)F)cc1 3343459 VXYKPOPDDXNPNZ-UHFFFAOYSA-N 484.499 5.778 0 40 JKAB CC[C@H](C)n1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O 3364084 MBKXTGPSMICLPM-SFHVURJKSA-N 489.645 5.582 0 40 JKAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 3398945 QKQIOPGGEYDVSX-QGZVFWFLSA-N 450.501 5.380 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1 3447728 IGQARCAFKUCMSX-UHFFFAOYSA-N 472.566 5.440 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656064 SKSCOXUZZYMDRP-HHHXNRCGSA-N 497.547 5.754 0 40 JKAB COc1ccc(/C=C/C(=O)N2c3ccccc3[C@](C)(c3ccc(Cl)cc3)CC2(C)C)cc1OC 4181388 UJXXIFODQFEIIM-KJYBYVTASA-N 476.016 6.892 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2cccc(C)c2)cc1 5949278 DABRSGMTXCMJAX-UHFFFAOYSA-N 450.608 5.182 0 40 JKAB CCc1ccc(NC(=S)N(CCCN(CC)CC)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 6134832 QLQIDQMBWPZTNN-UHFFFAOYSA-N 478.706 5.584 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)N[C@@H](C)c3ccccc3)cc12 6321937 PLWORKQMLVFHGR-NRFANRHFSA-N 455.627 5.783 0 40 JKAB O=c1[nH]c2c(oc3nc(-c4ccc(Cl)cc4)cc(-c4ccccc4)c32)c(=O)n1-c1ccccc1 8450677 TUQGDTCUAKAPFL-UHFFFAOYSA-N 465.896 5.808 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2OC)CC1=O 8606503 VVUDEAYQPANQOG-OAQYLSRUSA-N 485.584 5.433 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCN(Cc3ccccc3)CC2)o1 8717738 GNPOGMPHMPDNIV-HSZRJFAPSA-N 492.417 5.886 0 40 JKAB CC(=O)Oc1ccccc1/C=C/c1cc(C(F)(F)F)n(-c2nc(-c3ccc(C)cc3)cs2)n1 8754078 DIPRWNDFAMULSA-VAWYXSNFSA-N 469.488 6.419 0 40 JKAB CCOc1ccccc1N1C(=O)N2C[C@H](c3ccc(CC)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789297 TUHLUEJAHGQTMZ-RCRUUEGKSA-N 479.580 5.959 0 40 JKAB biogenic CSc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810298 XGFODRJPAIVFIE-UHFFFAOYSA-N 450.944 5.254 0 40 JKAB Cc1ccc([C@@H](CC(=O)NCC[C@H](c2ccccc2)[C@@H]2CCOCC2(C)C)c2ccco2)cc1 8817220 IDEHHRZVIAGJIY-PFBJBMPXSA-N 459.630 6.463 0 40 JKAB O=C(Cn1c(CSc2ccc(Cl)cc2)nc2ccccc21)Nc1cccc(C(F)(F)F)c1 8855347 RZOPHJZKKMATMX-UHFFFAOYSA-N 475.923 6.640 0 40 JKAB Clc1ccc(CSc2nnc3c4ccccc4n(Cc4ccccc4Cl)c3n2)cc1 9010387 LCFOXFZYLOHPRZ-UHFFFAOYSA-N 451.382 6.627 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@H]4c2ccccc2)cc1 9012487 BIJYHQPTGHNBOG-XMMPIXPASA-N 456.505 6.239 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(-c3csc(C)n3)cc2)c1 9048171 RMFGJCZLLZSSAR-UHFFFAOYSA-N 489.622 6.110 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccc2Cl)[C@H]3c2ccc(OC)cc2)cc1 9057236 QEARSRXYQSDBRK-LZIWGCSMSA-N 486.999 6.794 0 40 JKAB COc1ccccc1-c1cnc(N)nc1-c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1O 9129273 OFCGKVIFTXSMMK-UHFFFAOYSA-N 468.340 5.993 0 40 JKAB biogenic COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9209710 NGTTWHZZAPLEFE-GBXCKJPGSA-N 479.330 5.429 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1 9238398 TWFVYAIMYMPCKF-FGZHOGPDSA-N 459.550 5.099 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccccc2)cc1 9308955 BLBZAAKYXUHRQE-UHFFFAOYSA-N 452.377 5.998 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCc4cc(C(C)=O)ccc4OC)nc3c2)cc1 9349381 SPUZPGMDYWBRST-UHFFFAOYSA-N 498.582 5.141 0 40 JKAB COc1ccc(CC(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)oc3ccccc23)cc1OC 9414143 JCJVNGUXASPDLI-UHFFFAOYSA-N 464.905 5.537 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nc(-c3cccs3)c(C(=O)C(F)(F)F)s2)cc1 9434120 RYSMPAJHUKVDRY-UHFFFAOYSA-N 454.495 6.048 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(F)c2)N1c1nc2ccc(Cl)cc2s1 9448379 UXJBCQRRRBTHJM-FQEVSTJZSA-N 462.889 5.945 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2Cc2ccco2)cc1 9497390 IMMOOVOHQSYXTI-UHFFFAOYSA-N 462.575 5.154 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)c1 9513422 QKSOEXGIIPCOQM-KCQSEKJDSA-N 495.576 5.361 0 40 JKAB C[C@@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)Nc1ccc(Br)cc1 9514519 XCHAKMPOJQTXRS-SNVBAGLBSA-N 483.185 5.381 0 40 JKAB COc1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)cc1OC 9578156 MBZQDFYQUMNECY-UHFFFAOYSA-N 496.589 5.463 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4ccco4)nc13)O2 9581051 FFWGYRMILGKAFC-HXUWFJFHSA-N 481.903 5.213 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1ccc(N2CCCCC2)cc1 9793499 ZHUWBWJEKOQHLN-QGZVFWFLSA-N 465.598 5.529 0 40 JKAB COc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)c1 9834392 JQXOCDXOXQSKNO-UHFFFAOYSA-N 485.565 5.488 0 40 JKAB CCOc1ccc(Nc2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(Cl)cc23)cc1 9838614 ZFJWOHRBRVZTFI-UHFFFAOYSA-N 452.963 6.172 0 40 JKAB CCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 10013991 MAYILYBVDFAONT-AHWVRZQESA-N 493.401 6.489 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(CSc2nnc(-c3ccco3)n2C)cs1 10014153 YJRNUIXNYYGMAY-UHFFFAOYSA-N 479.509 5.527 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC 12194116 LUVPGWMGWQAHAV-VAVYLYDRSA-N 472.585 6.515 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(Cl)cc2)cc1OC 12273726 ODZAENMHXRWXQE-NBGIEHNGSA-N 450.922 5.608 0 40 JKAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c(OC)c1 12401716 MMZCJIUBMRKRDI-AJBWBGHYSA-N 463.618 5.735 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccc(OCc2ccccc2)cc1 12488386 ROSIDSKVQUYFNG-UHFFFAOYSA-N 451.935 5.700 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3ccc(C)cc3)(Oc3ccccc3)C(C)(C)C)ccc21 12524614 MGPAJELEIPQTPC-PGUFJCEWSA-N 480.592 9.074 0 40 JKAB CCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc(N(CC)CC)cc1 12529163 MCXWKIKKCJGGFM-AREMUKBSSA-N 497.643 5.792 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)C(=O)Nc1ccc(Br)cc1 12591810 DUVJXICOKCCRBX-OAHLLOKOSA-N 480.391 5.211 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)c3sc4ccccc4c3Cl)cc2c1 12644951 PFWYCMDCBLEJLD-UHFFFAOYSA-N 488.996 6.247 0 40 JKAB CCCCn1c(SCC(=O)N(C)Cc2ccco2)nc2scc(-c3ccc(F)cc3)c2c1=O 12745486 MVFWUHZGKYTBGN-UHFFFAOYSA-N 485.606 5.408 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)o1 12807786 BIPNUVXZWZELBT-GCJKJVERSA-N 477.561 5.541 0 40 JKAB COc1cc2c(c(OCC(=O)Nc3cccc(F)c3)c1)C(=O)O[C@@H](C)CCCC(=O)CCCCC2 12883079 VERWVYCTKWSCIK-SFHVURJKSA-N 485.552 5.253 0 40 JKAB biogenic Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c1C 12939993 HMMDVFJELCJQQA-UHFFFAOYSA-N 497.564 5.257 0 40 JKAB CCc1ccc(OCc2nn(CN(C)Cc3ccc(Cl)cc3)c(=S)n2CC(C)C)cc1 13072586 OSZOQSWJOAUJQH-UHFFFAOYSA-N 459.059 5.954 0 40 JKAB C[C@H](Sc1nnc(S[C@@H](C)C(=O)c2ccc3c(c2)CCC3)s1)C(=O)c1ccc2c(c1)CCC2 13096991 UAIHVIZYXPTWDP-HOTGVXAUSA-N 494.707 6.243 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccc(F)cc3)ccc2Cl)cc1 13129150 UDPDDSAHYAWXAQ-LHHJGKSTSA-N 474.941 5.331 0 40 JKAB Fc1cc2c(c(CSCc3c(F)c(F)c(F)c(F)c3F)c1)O[C@H](c1ccccc1)OC2 13131398 HMFLEHSAWIQJDW-JOCHJYFZSA-N 456.407 6.562 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)cc1 13137435 XMVGTYYLHCZFNC-UHFFFAOYSA-N 499.592 5.293 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(CCc1ccccc1)C(=O)Cc1cccs1 13497647 QWQYFXPCKNXQFT-XMMPIXPASA-N 452.645 5.224 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(F)c2)cc1 13502366 XEPSVEJDEYUSGW-AREMUKBSSA-N 475.564 5.456 0 40 JKAB Brc1ccc2c(c1)[C@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@@H](c1cccs1)O2 13776275 NYNYFHDDZPGMIR-IIBYNOLFSA-N 455.333 5.482 0 40 JKAB CC[C@@H](C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 14269762 CZAYWZNGOBUDTE-NRMKIYEFSA-N 473.425 7.293 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)c3)oc2c1 14270665 PEUDCPICVMYLCC-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1nc2c(Cl)cccc2s1 14270798 QFJAHPCGAPWUME-UHFFFAOYSA-N 470.801 5.156 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc2ccccc2c1Br 14274837 BXJYVTNEAOUILW-UHFFFAOYSA-N 483.309 5.757 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)cs2)c1 15545397 URAHVOUCEGHUMT-SFHVURJKSA-N 470.645 5.610 0 40 JKAB O=C(CSc1nnc(C2CCCCC2)n1-n1cccc1)Nc1c(Cl)cccc1Cl 15881938 XITUPEPHHXKRGN-UHFFFAOYSA-N 450.395 5.476 0 40 JKAB Cc1cccc(CNC(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)NCc3cccc(C)c3)c2)c1 16349185 PQJAVGCZMFDGOI-UHFFFAOYSA-N 486.660 5.772 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 16685226 QOOBJNXONVALCO-UHFFFAOYSA-N 492.501 5.659 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1ccc(Br)cc1 18224422 DDRKCDBNWGWSPE-UHFFFAOYSA-N 452.399 5.092 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccc(C)c(Cl)c2)cc1 19856128 KZIZAXRYHAUFQN-UHFFFAOYSA-N 464.921 5.069 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccc(C)c(C)c2)cc1 19947042 BPIMODZHYHTWDG-UHFFFAOYSA-N 458.583 5.599 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(C)C)cc2)c(C)c1 20004443 WSIDJLJXLCEJGU-RUZDIDTESA-N 464.631 5.264 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(Cl)cc3)cc2)c1 20020114 RDCJLSLTEANECY-GOSISDBHSA-N 472.994 5.014 0 40 JKAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 20020410 KRAUMFFCLNNKME-HNNXBMFYSA-N 479.385 5.050 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 20038719 IGJWAAMSXAKBHA-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl)c1ccc(C)cc1 20043694 ZEIISKFQHJVWBE-QHCPKHFHSA-N 456.995 5.639 0 40 JKAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1C(=O)N1CCCCCC1 20105487 RRAFNTBHNKMDEA-HHHXNRCGSA-N 492.641 5.088 0 40 JKAB O=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(Cl)c(Cl)c1 20152094 ZAZDDLPHFNSXRN-UHFFFAOYSA-N 455.750 5.526 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)c(C)c1 20894999 GHNYQIXDMCJCRI-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)ccc3o2)c(C)c1 21596096 VAJVYECCSZKNKK-UHFFFAOYSA-N 479.374 6.670 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1Cl 22312127 VHUJZXFAKCOOGU-DEOSSOPVSA-N 469.006 5.038 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c(C)c1 22533833 OXXAZYXTPZTBID-NRFANRHFSA-N 450.604 5.069 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3cccc(OC)c3)c(Cl)c2-c2cccc(OC)c2)cc1 22571503 VAZSDVNJAZDEEG-UHFFFAOYSA-N 462.933 5.723 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)c3nc(-c4ccncc4)no3)nnc2-c2ccncc2)cc1C 23076065 WYOSXVNGWVIYJI-QGZVFWFLSA-N 455.547 5.244 0 40 JKAB CCc1ccccc1[C@H](CC(=O)OC)N[C@H]1C2=C(CCCC2)C(=O)N1[C@@H](C)CCc1ccccc1 23467583 AAQWUXAIKSJXNF-DGYBNRFQSA-N 474.645 5.503 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)nnc1-c1ccccc1 24141813 ZOEFFVMLQWKZOL-UHFFFAOYSA-N 471.586 5.257 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2cc(C)ccc2C)c1 28047395 AMIATBLPDLNTRF-UHFFFAOYSA-N 486.597 5.397 0 40 JKAB CCOc1cc(COc2c(Br)cc(C=O)cc2OCC)ccc1OCc1ccccc1 33467888 JXPZFCPQHBDLGQ-UHFFFAOYSA-N 485.374 6.217 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 33778614 WHZIAUZSFFXAIQ-UHFFFAOYSA-N 458.967 5.282 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(C)Cc2ccc(C(C)(C)C)cc2)sc2c1CC[C@@H](C)C2 34856257 XYOGHGRYZQUEPF-QZTJIDSGSA-N 470.679 5.806 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)SC2=S)c(OC)c1 35039681 VKMDRCALHIUFPW-NDENLUEZSA-N 457.960 6.023 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)N[C@H]3CCC[C@@H](C)[C@H]3C)c3ccccc3n2)cc1OC 35535514 BRMXLFJDQCEFHB-HMFYCAOWSA-N 476.573 5.017 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@H]4C)c(Cl)c3N2)cc1OC 35941697 QHTNLADZSCJLBC-MRRJBJDNSA-N 486.922 5.229 0 40 JKAB CSc1ccccc1N[C@H](O)c1cnn2c1N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 36338853 SKPIWQGEXLPDRI-YVWKXTFCSA-N 452.477 5.507 0 40 JKAB COc1ccc(-c2noc3nc(C)cc(C(=O)Nc4cccc(Cn5cc(Cl)cn5)c4)c23)cc1 36619206 CNMQRCPZTOTONH-UHFFFAOYSA-N 473.920 5.357 0 40 JKAB O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)/C(=C/c2ccc(Cl)cc2)S1 36633816 ZINXEROGTWIISZ-QPHMKDBKSA-N 478.404 7.451 0 40 JKAB CCCc1ccc([C@@H](N[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cccs2)cc1 39992572 ATIKYBJPOGMRCZ-AFMDSPMNSA-N 488.657 5.205 0 40 JKAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCc2sccc2[C@@H]1c1cccs1 39996911 BFUSMPCTOCLWIK-XMMPIXPASA-N 456.596 5.391 0 40 JKAB CCOC(=O)C[C@@H](c1ccccc1)C1CCN(C(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)CC1 40139133 YGWLNGAUKYPHQC-DEOSSOPVSA-N 480.605 5.623 0 40 JKAB Cc1nn2c(ncc3c(=O)n(NC(=O)c4ccc(Cl)cc4Cl)ccc32)c1-c1ccc(Cl)cc1 40397709 UEOVSXJTNZFPII-UHFFFAOYSA-N 498.757 5.364 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@H](CC(C)C)c2ccccc2)cc1 44844336 PFNRCEWBIADODS-XMMPIXPASA-N 450.604 5.337 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c1 57316037 RPRDKKHMRHMLCO-SDNWHVSQSA-N 467.978 5.865 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nn12 57316980 UJUAOWPTRTXRHK-UHFFFAOYSA-N 474.398 6.189 0 40 JKAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1C 57488815 UPFUIRZCAWCZRK-UHFFFAOYSA-N 467.591 5.036 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1 58017483 QNOGTJIMWDTVNW-UHFFFAOYSA-N 465.336 8.222 0 40 JKAB CC(=O)N(c1ccc(Cl)cc1)c1nc(CN2CCc3sccc3[C@@H]2c2ccccc2)cs1 62581639 FFPJQZYHJYVRIC-DEOSSOPVSA-N 480.058 6.690 0 40 JKAB CC[C@@H](NC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21)c1ccc2c(c1)OCCCO2 64987060 CMCBNMCDWYQDOU-OAQYLSRUSA-N 474.582 5.363 0 40 JKAB CCCCNC(=O)c1cccc(-n2ccnc2SCC(=O)c2ccc(Br)s2)c1 67206665 WFPFUZFHDRBGMY-UHFFFAOYSA-N 478.437 5.201 0 40 JKAB CCOC(=O)c1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)c1 67295274 DETGRFHDCLHMNT-QQTULTPQSA-N 498.358 5.313 0 40 JKAB O=C(c1cccs1)[C@@H](C(=O)C(F)(F)F)[C@@H](Nc1ccc2ccccc2c1)c1ccc(F)cc1 100538423 DSGZHIFRJJOMHW-VXKWHMMOSA-N 471.475 6.824 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C[C@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1 102532975 QLAPZMCIXHIEOF-JCYRPKCISA-N 462.461 6.361 0 40 JKAB CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102737934 RHKJBKFWHYYCKC-KWXIBIRDSA-N 486.568 5.315 0 40 JKAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@@H](c1ccc(Cl)cc1)N2 102756280 PDANSFPEHRKEIY-TUFLPTIASA-N 494.382 5.187 0 40 JKAB CC(C)(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)c(Cl)c1)CCC2 103127920 BLMXNQKJRNUUNM-LGMDPLHJSA-N 497.422 6.490 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3cc(Br)ccc3OCc3ccccc3)C2=O)c1 106707169 BHAKHDMTQMRQBV-UCQKPKSFSA-N 494.410 6.573 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cc(-c4nc5cc(C(C)C)ccc5o4)ccc3C)o2)cc1C 108068544 ZNKKHOSHAQNTJX-UHFFFAOYSA-N 464.565 8.056 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)c2ccc(C)cc2)cc1 113933595 DHYNYVHNTLWHQG-UHFFFAOYSA-N 472.657 5.273 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1Cc1ccc(Br)cc1 214954194 GPXHMOQDLVIKFV-LPYMAVHISA-N 498.373 6.404 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(C(C)C)cc3)c(Cl)c2)cc1 216448516 XCNIHQKUNJIETB-UHFFFAOYSA-N 471.022 5.545 0 40 JKAB O=C(CSCc1ccc(Cl)cc1F)Nc1ccccc1SCc1ccc(Cl)cc1 222670928 ZGZWHKNKYRWAOR-UHFFFAOYSA-N 466.430 7.297 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 222736098 NHIVJMKUEPRUQU-AREMUKBSSA-N 481.011 5.434 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCc2cccc3ccccc23)cc1)S(C)(=O)=O 222888428 BFTAUYMKLCCPGC-UHFFFAOYSA-N 472.610 5.353 0 40 JKAB O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223426985 CYYVBGXNVAKLLS-XTEPFMGCSA-N 491.031 5.338 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 223771296 MMECLVBZFWACLG-QHCPKHFHSA-N 492.019 5.177 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1 223835794 DWBXDZZNYJSTQD-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 223869002 YFZUKMVDMJTNOR-QGZVFWFLSA-N 463.018 5.437 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 223888323 PGDVVESBMSKISM-QFIPXVFZSA-N 499.866 6.058 0 40 JKAB S=C(NCC1(c2ccccc2)CCCC1)Nc1ccc(Nc2ccc3ccccc3c2)nc1 223975188 AIUURQBPWASQIJ-UHFFFAOYSA-N 452.627 6.777 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 223991104 WFOZPKOCPTZLEO-QHCPKHFHSA-N 477.070 5.306 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224037336 IGUIGXCOJVYISM-JWQCQUIFSA-N 499.548 5.034 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)cc2C)cc1 224091868 PXDKJPPNUFULBX-UHFFFAOYSA-N 471.582 5.342 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4ccccc4Cl)c3)ccc2s1 224141006 GBVRRWMNVZWNQO-UHFFFAOYSA-N 481.957 6.181 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)(C)C 224155571 YYOIIQALMIIYHS-GOSISDBHSA-N 489.454 5.283 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 224186284 JZQWRHNCLARGGB-XMMPIXPASA-N 499.438 5.539 0 40 JKAB Cc1ccc(CN(C(=O)CCSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224260375 PIPDDKUKLVDUMQ-HHHXNRCGSA-N 488.697 6.032 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 224272207 PBLAHMFCXIGUCY-AREMUKBSSA-N 458.602 5.393 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1CSc1ccc(C)cc1 224338002 NPAABNSUPQZIOX-UHFFFAOYSA-N 465.924 7.220 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224431207 CZILDYFIPGNXAS-QHCPKHFHSA-N 463.449 5.993 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)NC2CCCC2)cc1 224440105 UUBFFGCBRUIZNZ-DEOSSOPVSA-N 491.459 5.801 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccc(C)cc1 224473411 RVGKMZDMXQXHHV-UHFFFAOYSA-N 458.602 5.552 0 40 JKAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc2c3c(cccc13)CC2 224562046 UVWBGDIINDRPCX-UHFFFAOYSA-N 468.578 5.315 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(F)cccc1Cl)[C@H](C)C(=O)NC1CCCCC1 224680433 KNKKVZUKRAJPDH-LJQANCHMSA-N 491.072 5.887 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 224844550 LLIOSJCTPOZQFZ-OAQYLSRUSA-N 469.840 5.769 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)Nc1cc(C(F)(F)F)ccc1Cl 224886715 RWFXQCNSVFXZJT-UHFFFAOYSA-N 473.676 6.348 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 224902420 XOUNFCRVRUCOQS-QGZVFWFLSA-N 481.420 5.105 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c2ccccc2O1 224905953 DWMOLESNJQXSBF-FOIQADDNSA-N 499.460 5.347 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 224914436 XYFLLHGUDVUAJB-INIZCTEOSA-N 453.435 5.419 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1Cl 224948485 NXYWTBVDUAVZOV-ROUUACIJSA-N 480.840 5.745 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3C(C)C)cc2Cl)CC1 224993126 FNAWQSSJDMNYOO-IZZNHLLZSA-N 494.108 6.531 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 225271352 UJQLGWGDVDYBPQ-ZWKOTPCHSA-N 487.427 5.857 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225420077 VLQQWVNLLJSKPL-QFIPXVFZSA-N 497.488 5.569 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225485267 BPKGAYRQDYVCID-UHFFFAOYSA-N 484.618 5.157 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)cc1 225575739 XFLYQKXQFXAJKI-WUFINQPMSA-N 495.652 5.490 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 225693867 MMALQGWRYABPLL-VGSWGCGISA-N 465.421 5.403 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225746586 FZFMMFZMNSEZEV-NDEPHWFRSA-N 488.697 5.808 0 40 JKAB Cc1ccccc1[C@H]1CC(c2c(C)nc3cc(Cl)ccc3c2-c2ccccc2)=NN1C(=O)C(C)C 226782936 RWQJRCRIXAILPO-HHHXNRCGSA-N 482.027 7.506 0 40 JKAB COc1cc(N)cc(Br)c1NC(=O)c1ccc(-c2ccc(Br)c(C)c2)o1 227147824 CSXBOAKMVKUTHE-UHFFFAOYSA-N 480.156 5.623 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 253497868 WXPROVOMHYNFTO-XFPSTFGPSA-N 498.663 7.400 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@H]2O[C@H]3c4cccc(O)c4O[C@](C)(CCc4ccccc4)[C@@H]3C[C@@H]2C1 257212070 CBUOMAVXCXEYDS-MLPHYNSJSA-N 479.617 5.879 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@H](c4n[nH]cc4-c4ccc(Cl)cc4)C3)CCOCC2)cc1 257255319 KHARKOSGXQFYJX-NRFANRHFSA-N 464.009 5.493 0 40 JKAB COc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)cc3)n2)c(OCC(=O)O)c1 257279749 OIAHVWDKGVHEJO-UHFFFAOYSA-N 452.869 5.471 0 40 JKAB Cc1ccc(C(=O)N2CCCC[C@H]3CN(Cc4ccccc4)C[C@H]32)cc1NCc1ccncc1 257315604 VCCWSUCSRIVORQ-XTEPFMGCSA-N 454.618 5.129 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@@H](Cc2cccc3cnccc23)C1 257326963 WZGWEVOXLYDRPF-QFIPXVFZSA-N 470.544 5.284 0 40 JKAB CC(=O)Nc1ccccc1SCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408526774 FYQJSXMTOZRYFT-UHFFFAOYSA-N 479.627 5.568 0 40 JKAB COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1NC(=O)c1ccc(Cl)cc1 408556759 JRLKJFGQBWCKCX-UHFFFAOYSA-N 499.032 5.244 0 40 JKAB COc1ccc(NC(=O)COc2ccc(CNc3ccc(C)c(Cl)c3)cc2Br)cc1 408558612 UYTIJBXHOUTONU-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)cc1 408560759 FAMSUDQGUHYHNV-UHFFFAOYSA-N 490.984 5.640 0 40 JKAB CCn1c(-c2ccc(C)cc2)c(C)s/c1=N\C(=O)c1ccccc1I 408563653 WCZUEDJAAAKYJS-XDOYNYLZSA-N 462.356 5.199 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)ccc21 408592315 LBOHVENUSPKGLD-FQEVSTJZSA-N 475.614 5.162 0 40 JKAB CC(C)Oc1cccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 408604724 HXNSKTUVGFFDML-UHFFFAOYSA-N 472.994 5.346 0 40 JKAB COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408643076 OQSVDBCZFKSNGT-INIZCTEOSA-N 481.346 5.242 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(Oc3cccc(C)c3C)cc2)CC1=O 408647322 VALVXHHABGJMLZ-GOSISDBHSA-N 464.949 5.749 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1 408679316 GOEVHQWUTMFDRY-LADGPHEKSA-N 486.955 6.230 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(C)ccc3C)n2)cc1 408697942 KFCYZBBBNFDCHO-UHFFFAOYSA-N 475.390 6.128 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1ccc(C)cc1 409017992 OQMIICXDTQOFEZ-SRZZPIQSSA-N 490.419 6.180 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O 409066566 LPAOCBSMOIGIRI-ZZQPOVDQSA-N 470.550 5.441 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1 409110057 QLRPFCHCWQXASX-UHFFFAOYSA-N 487.021 5.307 0 40 JKAB CC1(C)OC(=O)C([C@H](c2ccccc2OCc2ccc(F)cc2)c2c[nH]c3ccccc23)C(=O)O1 409113230 DZAKIJLXRZCHRT-XMMPIXPASA-N 473.500 5.470 0 40 JKAB O=C1S[C@@H](Cc2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1ccc(Cl)cc1 409141888 CCASVMBXMXFCDT-QFIPXVFZSA-N 455.938 5.865 0 40 JKAB COc1cccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)c1OC 409168301 PUCSFEWTDVWLSK-LJAQVGFWSA-N 464.565 6.378 0 40 JKAB CCCC1=C(C(=O)OCC)[C@H](c2cccc(OCc3cccc4ccccc34)c2)N2NC=NC2=N1 409176507 PNPAXBCECLVGGS-SANMLTNESA-N 468.557 5.295 0 40 JKAB COc1cc(C(=S)N2CCc3ccccc3C2)ccc1OCc1ccc(Cl)cc1Cl 409203600 YDCAVHWLHHGIGB-UHFFFAOYSA-N 458.410 6.315 0 40 JKAB CCCN1C(=O)S/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C1=O 409250645 RNINDHGLHMNSDW-HYARGMPZSA-N 482.399 6.628 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cc2cc(Br)ccc2o1 409347752 RDSQJPUZCCBKGP-UHFFFAOYSA-N 457.353 5.205 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(I)cc2C(C)C)nnc1-c1ccco1 409355948 FOGADMNHCCSHDG-UHFFFAOYSA-N 496.374 5.017 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1c(C)cc(C)cc1C 409367426 YERKNMIEYXCOMG-UHFFFAOYSA-N 470.679 5.699 0 40 JKAB Cc1cc2nc3s/c(=C\c4cc(Cl)c(OCc5ccccc5F)c(Cl)c4)c(=O)n3c2cc1C 409391596 IXDDQGFZJRRTAL-JJFYIABZSA-N 499.394 6.099 0 40 JKAB CCCOc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc3ccccc23)c1 606422376 SHJFQTQWRDUOIT-UHFFFAOYSA-N 461.565 6.411 0 40 JKAB O=C(C1CCC(F)(F)CC1)N1CCC[C@H](c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1 643550671 MMYZSIHQONMYQZ-KRWDZBQOSA-N 458.940 5.581 0 40 JKAB O=C(CCC1CCCCC1)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643568241 SQJJAEZWRWASFU-WUFINQPMSA-N 459.678 6.225 0 40 JKAB CCN1CCCCCCCN(C(=O)CC[C@@H]2CCCO2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583221 KNGSSYUTSIBZHW-RELGLDOUSA-N 484.681 5.591 0 40 JKAB CC(C)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1cnc3ccccc3c1)CCOCCO2 643588192 BSUKMXICXUYTMT-UHFFFAOYSA-N 466.625 6.360 0 40 JKAB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(Br)cc1 786360 XRNNXWZSZSEJHJ-UHFFFAOYSA-N 474.428 5.020 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(OC)c2)sc(C(=O)Nc2cccc(Cl)c2)c1C 871400 OSSBUROGVZTNFL-UHFFFAOYSA-N 458.923 5.010 0 40 JKAB Cn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 882943 IQZLTECQQPZRAR-UHFFFAOYSA-N 456.786 5.118 0 40 JKAB Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2)C(=O)c2ccc(-c3ccccc3)[nH]2)o1 885806 JKDWBMVJDQJSRM-CUBQBAPOSA-N 497.595 5.262 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1cccc2ccccc12 915385 YEVSSRQVLHCBJO-UHFFFAOYSA-N 466.566 5.730 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3c(C)cccc3C)n2)cc1OC 919946 GSOBNHIILPZKAH-UHFFFAOYSA-N 477.508 5.527 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 922490 DFQWCXFAIPPYBJ-AREMUKBSSA-N 462.615 5.528 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2-c2ccccc2)cc1 924631 OCEPNYZBFZRJJD-UHFFFAOYSA-N 498.612 5.058 0 40 JKAB O=C(CN1C(=O)CN=C(c2cccs2)c2c1sc1c2CCCC1)c1ccc(Cl)cc1 930387 HTKQVZPWILJKMW-UHFFFAOYSA-N 455.004 5.409 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cccc(Cl)c3C)n(Cc3ccco3)c(=O)c2c1C 1020483 PGYPYEZXFDCTFD-UHFFFAOYSA-N 474.007 5.409 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3c(C)cccc3C)nnc2-c2ccccc2)cc1 1222364 OHMKTTZGBCUAAA-IBGZPJMESA-N 458.587 5.679 0 40 JKAB Cc1cccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NCc2ccco2)c2ccccc2)c1 1365020 KUDQIJUBZMEXNE-QHCPKHFHSA-N 459.571 5.366 0 40 JKAB CCCCN(CCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1 1567987 LRRKRMAXGOEXSF-MHZLTWQESA-N 471.472 7.658 0 40 JKAB Cc1cc(C)cc(Oc2coc3cc(OC(=O)c4ccc(Br)cc4)ccc3c2=O)c1 1768253 PCCQGWHYOSHPGJ-UHFFFAOYSA-N 465.299 6.184 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCOc1c(Cl)ccc2ccccc12 1822968 REISHJQBIAFAIS-UHFFFAOYSA-N 489.402 7.383 0 40 JKAB S=C(Nc1ccccc1)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 1827200 CYDKYIWLGCIAEL-UHFFFAOYSA-N 482.052 7.852 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 2076426 YNJGVZFGXOOQSF-HSZRJFAPSA-N 456.489 5.732 0 40 JKAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1ccc(Cl)c(C(F)(F)F)c1 2094772 YQZYAGISZNBSBO-UHFFFAOYSA-N 473.834 6.150 0 40 JKAB biogenic C[C@H]1C[C@@H](N(C(=O)c2cccc(F)c2)c2ccccc2)c2ccccc2N1C(=O)c1cccc(F)c1 2185894 SPFXXZACZWYOJP-WTYVLRPYSA-N 482.530 6.792 0 40 JKAB Cc1ccccc1CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 2212280 QTEQWYJBSWYOQF-UHFFFAOYSA-N 492.688 7.317 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)n(Cc2ccccc2)c2nc3ccccc3nc12 2285475 RUMBGGCDCILLPI-ISLYRVAYSA-N 476.536 5.461 0 40 JKAB Cc1ccc(-c2nc3ccc(Cl)cc3c(C(=O)OCC(=O)c3ccc(Cl)cc3)c2C)cc1 2302800 GYBPCMVXZZROMF-UHFFFAOYSA-N 464.348 6.865 0 40 JKAB CCC(C)(C)c1ccc(OCCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)cc1 2331736 RYBNOKOEOOMRNT-UHFFFAOYSA-N 470.613 6.619 0 40 JKAB Cc1cc(OC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3 2373494 DSXJRFHRZDHMBS-AREMUKBSSA-N 483.520 5.163 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc(Cl)c2Cl)o1 2409640 ZLRYOBPFSJTDRG-UHFFFAOYSA-N 459.310 5.487 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccs1 2626572 DIZZJHXXEGTXPO-IBGZPJMESA-N 473.476 5.108 0 40 JKAB C[C@@H](SCCOc1ccc(Br)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 2655096 BSMWRBFHZOCRRH-CQSZACIVSA-N 487.444 6.287 0 40 JKAB O=c1c2c(-c3ccc(F)cc3)csc2nc(SCc2ccc(Cl)cc2)n1-c1ccccc1 2679439 CKVZICLUKHLZKC-UHFFFAOYSA-N 479.001 7.199 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccc(F)cc3)nc1SCC(=O)Nc1c(C)cccc1C)O2 2699093 RBQWNFHNZSWRDR-UHFFFAOYSA-N 485.584 6.635 0 40 JKAB Cc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(Cl)cc3)c1C2 2713126 ROYQICRWTQPDSZ-UHFFFAOYSA-N 473.985 6.533 0 40 JKAB O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(F)cc1)c1ccccc1 2721764 BLSVGXDLVJGAQO-UHFFFAOYSA-N 459.545 5.350 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2 2908147 KUIBIVBSLSIZCE-UHFFFAOYSA-N 480.457 5.727 0 40 JKAB CCOc1ccc([C@H]2C[C@H](c3cc(Br)ccc3F)n3ncnc3N2)cc1Cl 2918240 SQOISYUZZVNIAO-IAGOWNOFSA-N 451.727 5.378 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)c(C)c4)cc3N2)cc1OC 3011013 LNNBUFRCPIXXIV-UTKZUKDTSA-N 474.483 5.430 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3c(Cl)ccc(C)c3Cl)c3ccccc3n2)cc(OC)c1OC 3207476 FRLNTZDWDCIZBC-UHFFFAOYSA-N 497.378 6.795 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCC3 3240484 OKODQIZUDINJIA-UHFFFAOYSA-N 491.638 5.374 0 40 JKAB Cc1ccc2c(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3-c3ccccc3C)cc(=O)oc2c1 3286675 CCKJPDVEYPDZFG-UHFFFAOYSA-N 495.648 7.247 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(SCC(=O)N3c4ccccc4C[C@@H]3C)nc3ccccc3c2=O)cc1 3329745 AOYRYPNIZRIOPC-UXHICEINSA-N 483.637 5.969 0 40 JKAB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc2sc(-c3nnc(-c4ccccc4)o3)c(N)c12 6246463 ITPVAARYGDGHQG-UHFFFAOYSA-N 490.588 7.247 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3ccc(C)c(C)c3)c3cc(Br)cc(C)c3n2)c1 8384144 SOBKUXJWPABPQP-UHFFFAOYSA-N 475.386 6.850 0 40 JKAB CC(C)(CN1CCCCC1)C(=O)C[C@@H](SCCS(=O)(=O)O)c1ccc(Cl)c(Cl)c1 8665081 CCUSHBCCOCSMDD-GOSISDBHSA-N 482.495 5.127 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C)cc4)cc3n2)c(C)c1 8832211 HSRFLWMSZWTXTB-UHFFFAOYSA-N 457.578 5.209 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1cccc(OCc2ccccc2)c1 8832342 XNVNSSCPDNTFLT-UHFFFAOYSA-N 462.505 6.516 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4C)cc3n2)c(C)c1 8835487 BHNBQWBOTRLXHG-UHFFFAOYSA-N 486.645 5.319 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](Cc3ccccc3)N1C(SCc1ccccc1Cl)=N2 8888423 NAJYYYPUHNROAJ-NRFANRHFSA-N 492.000 5.492 0 40 JKAB Clc1ccc(COc2ccc([C@H]3Oc4ccccc4[C@@H]4CC(c5ccccc5)=NN43)cc2)cc1 9008585 IOGLGFVQSPMDRW-LMSSTIIKSA-N 466.968 7.161 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1)c1ccccc1 9063698 ATQYYJYRHVBPFS-IBGZPJMESA-N 494.010 5.821 0 40 JKAB CC[C@H](Sc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1CC)C(=O)Nc1cc(C)ccc1C 9095868 POKKNEXKEXQNHU-UTKZUKDTSA-N 483.613 5.054 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)c1 9193172 RRGFZNJYTDZYQQ-QHCPKHFHSA-N 489.369 6.132 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9237150 NRBSUICYDZMRCI-LEWJYISDSA-N 461.978 5.305 0 40 JKAB COc1cccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[C@@H](C)C3)c1OC 9274454 SXQIOFOJAOYIIV-CQSZACIVSA-N 464.612 6.419 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)OCc1nc2ccccc2s1 9285542 BTFGNYKANIHJGQ-UHFFFAOYSA-N 458.568 5.380 0 40 JKAB O=C1S/C(=C/c2ccc(O)c(Br)c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 9295426 XCGUPXDFNIGWRY-VIZOYTHASA-N 459.148 5.698 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(SCC(=O)c2ccccc2)s1 9368390 IKQNWEFWFUYHOY-UHFFFAOYSA-N 470.963 5.382 0 40 JKAB CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccc(OC)cc3)oc3ccccc23)n1 9431801 SNNXRUWNOMPTAV-UHFFFAOYSA-N 482.949 5.501 0 40 JKAB O=c1c(S(=O)(=O)c2cccc(Cl)c2)cn(Cc2ccccc2)c2cc(N3CCCC3)c(F)cc12 9436046 IVENSHBSZPCMRB-UHFFFAOYSA-N 496.991 5.275 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9453325 SBJXNINDJRYGTQ-FQEVSTJZSA-N 481.302 5.000 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2ccc(CC)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9454890 IYJPVUKIYUYJND-DEOSSOPVSA-N 457.636 5.038 0 40 JKAB CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1 9461636 LGVIYLQJLOJZTG-UQQQWYQISA-N 494.645 5.812 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)n1CCc1ccc(F)cc1 9593892 KLRASGGTQBCAIF-UHFFFAOYSA-N 475.593 5.450 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nnc1-c1cccnc1 9616672 BBHAHJYBOTYKBK-JOCHJYFZSA-N 487.629 5.210 0 40 JKAB COc1c(Cl)cc(C(=O)N(Cc2ccc(Cl)cc2Cl)C[C@@H]2CCCO2)cc1Cl 9764282 AGKBMASXKIAOMN-HNNXBMFYSA-N 463.188 6.130 0 40 JKAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)NC(c1ccccc1)c1ccccc1 9878416 VSPOBXNLNIKBNE-UHFFFAOYSA-N 497.668 5.251 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(OCc3ccccc3Cl)cc2)n2ncnc2N1 9905575 QZIMFRUMROIVTJ-VWLOTQADSA-N 485.975 5.747 0 40 JKAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(F)cc2)cc1 9934170 CQMBZBGIPMRPMG-VWLOTQADSA-N 489.547 5.289 0 40 JKAB CCOc1ccc(-c2nc(-c3ccc(F)cc3)c(SCC(=O)Nc3nccs3)[nH]2)cc1 9969177 LLZRPFKVHFDCHE-UHFFFAOYSA-N 454.552 5.469 0 40 JKAB Brc1cc2c(c(CSc3nnc(Cc4ccccc4)o3)c1)O[C@@H](c1ccccc1)OC2 10219969 YLDHNHJMIYAKOD-QHCPKHFHSA-N 495.398 6.323 0 40 JKAB O=C(Nc1c(C(=O)Nc2cccc(Cl)c2)oc2ccccc12)c1ccc(-c2ccccc2)cc1 10245632 UULNRODHAQCYAC-UHFFFAOYSA-N 466.924 7.258 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1NS(=O)(=O)c1ccccc1 10314528 ATROMWAWHSNTAX-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N2CCC[C@@H](C)C2)cc1 10541457 FBKHWHYKACWJIX-OAQYLSRUSA-N 497.060 5.916 0 40 JKAB COc1ccc([C@H](O)P(=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 11667427 ZOBOYBARNZZRMT-SIWAMGHLSA-N 494.653 7.834 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1)c1ccc(F)cc1F 12580328 YQVNASZLUSBRMJ-UHFFFAOYSA-N 491.947 5.272 0 40 JKAB CC1(C)C[C@]2(C[C@@H](c3ccccc3Cl)c3ccc(OC(=O)c4ccccc4)cc3O2)NC(=S)N1 12635340 ZYLFNGHORLIQDT-KDYSTLNUSA-N 493.028 5.816 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3scc(C4CC4)c3c(=O)n2-c2ccccc2)c(Cl)c1 12767939 DJHKZHLUVRTDQK-UHFFFAOYSA-N 496.057 6.326 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1 12789381 RWVIQLUMRTXAOT-IBGZPJMESA-N 457.603 5.631 0 40 JKAB O=C(CN1CCc2sccc2[C@H]1c1cccs1)Nc1ccccc1I 12915796 UFXYRMRYILJTDJ-IBGZPJMESA-N 480.396 5.000 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12985417 MMKSKQAIEMBRJX-UHFFFAOYSA-N 473.385 5.029 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)C[C@H]1Sc2ccccc2NC1=O 13119661 WTINBEZJFCDXEB-XMMPIXPASA-N 468.582 5.001 0 40 JKAB COC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498086 GLAMVUJRYWVBGG-VWLOTQADSA-N 494.588 5.050 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499267 APTSITJKMBVWFX-RUZDIDTESA-N 488.636 5.130 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500300 AVRZTOMCECGULX-VWLOTQADSA-N 472.637 5.368 0 40 JKAB CC(=O)C(C(C)=O)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)[C@H]3CCCC[C@@]31N=2 13510662 POEVUWKCELIZDE-BQUQFXLMSA-N 474.604 5.180 0 40 JKAB COc1ccc(-c2c/c(=N\c3ccc4c(c3)OCO4)c3cc(Br)ccc3o2)cc1 13593420 KFTXPDXAOTZJAE-NCELDCMTSA-N 450.288 5.832 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccc(Cl)cc5)nc4c32)cc1 13770849 SKIASFWPGBENRN-DEOSSOPVSA-N 490.950 6.892 0 40 JKAB COc1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1 13936159 ISYNGIZFASVXBI-UHFFFAOYSA-N 482.414 5.612 0 40 JKAB O=C(Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)s1)c1sc2ccccc2c1Cl 13944528 PRMYCOZDCQPMHA-LBPRGKRZSA-N 454.964 5.179 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C(=O)N(C)C)c3ccccc3)n2C2CCCCC2)cc1OC 14239668 QZHXCYFFCZWKAH-HSZRJFAPSA-N 480.634 5.389 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 14273055 LXQHAYZXVRBZOZ-UHFFFAOYSA-N 465.336 6.687 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c1Cl 14278939 WLKNXRWGYXWLMZ-UHFFFAOYSA-N 478.203 5.771 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(N2CCOCC2)c(Cl)c1 14278941 HNFNCWCOKDTAFD-ZZXKWVIFSA-N 477.775 6.395 0 40 JKAB COc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)Nc2cccc(Cl)c2)cc1OC 14608045 YGGCOECEVOYRFR-QHCPKHFHSA-N 462.937 6.099 0 40 JKAB CC(C)n1ncc2cc(C(=O)Nc3ncc(Cc4cc(C(F)(F)F)ccc4Cl)s3)cnc21 14711979 VCGXNYIWLUJJHE-UHFFFAOYSA-N 479.915 5.984 0 40 JKAB CC(C)n1nccc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 15229796 QRJOAKHUSHFXTJ-UHFFFAOYSA-N 492.008 5.577 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc4c(c3)C[C@H](C)O4)on2)cc1 15669807 DHUAUPCIAQJQNW-KRWDZBQOSA-N 493.519 6.224 0 40 JKAB CC(C)c1ccc(C(=O)[C@@H](C)Sc2nnc(CN3CCCC3)n2Cc2ccccc2)c(C(C)C)c1 16045143 YRMOOGHCKDSECL-JOCHJYFZSA-N 490.717 6.533 0 40 JKAB C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4cccc(S(=O)(=O)N5CCCCCC5)c4)cc3c2C1 16050452 WVOHKVPCDHUZSX-GOSISDBHSA-N 465.619 5.110 0 40 JKAB COCc1cc(C)nc(NN=Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)c1C#N 16267780 AKIZYOTYRGVRNT-UHFFFAOYSA-N 455.345 5.740 0 40 JKAB O=C(C[C@H](Sc1cccc(Cl)c1Cl)c1ccccc1)c1ccc(Br)cc1 16477278 PSFJESAHAJEPBJ-FQEVSTJZSA-N 466.227 7.862 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc([C@@H](C)CC)ccc4o3)c2)cc1 16611152 JMMFWFXUEOTEFP-KRWDZBQOSA-N 473.598 6.534 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccc(C)cc2)cc1 16788840 KLJSQQRGMNZZDK-UHFFFAOYSA-N 482.968 5.775 0 40 JKAB Cc1cccc(C)c1NC(=O)Cn1cc(S(=O)(=O)Cc2ccccc2F)c2ccccc21 17135786 ORQISOCWBIMIMS-UHFFFAOYSA-N 450.535 5.010 0 40 JKAB CC(C)(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 17952678 KGTCDSBYSHPIRU-HJOGWXRNSA-N 460.961 5.689 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl 19820445 IXUYGFROCYPLDY-GOTSBHOMSA-N 494.378 5.659 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1 19856724 XWIZJXQUVYVMNM-UHFFFAOYSA-N 492.519 5.165 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1 19947433 QWNNKAIAUJEYKI-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc(OCC)c1OCC 20411008 IRQWLIJMSLZTAM-UHFFFAOYSA-N 495.557 5.590 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccc(C)c(Cl)c4)o3)sc2c1 20411508 RZMWTJZMZZOZCS-UHFFFAOYSA-N 468.962 6.727 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(CN2CCCc3ccccc32)cc1 20462697 QXNHSQIMRFQBQD-UHFFFAOYSA-N 498.608 5.088 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 20488962 FGLNXXFOUUSJMD-SFHVURJKSA-N 492.622 5.769 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc(Br)c2)n2c(nc3ccccc32)N1 20797473 YOGAAMJJXVRUAK-JOCHJYFZSA-N 493.792 6.380 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1 21124352 DMGVLOOPUDNIFM-UHFFFAOYSA-N 472.029 5.466 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2C(C)C)cc1 22271742 BIAWSBHFNQLASO-VWLOTQADSA-N 480.630 5.045 0 40 JKAB CC(C)Oc1ccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 22428273 WLDWWKLMTRBDNC-UHFFFAOYSA-N 480.630 5.109 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 22429952 DQGXOMYKHPZDOH-UHFFFAOYSA-N 495.453 5.939 0 40 JKAB O=C(NC(=S)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1cccc2c(Cl)cccc12 22743404 DKQANCNXMISBJA-UHFFFAOYSA-N 485.952 5.421 0 40 JKAB O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)NCC12CC3CC(CC(C3)C1)C2 22919996 UBACXBDSCGWHEZ-UHFFFAOYSA-N 493.642 5.004 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2S[C@@H]1CC(=O)N(Cc1ccco1)Cc1cccs1 24461563 FTBWFSUOOXWOCD-GOSISDBHSA-N 466.506 5.392 0 40 JKAB CC(=O)c1c(C)nc(-c2ccccc2)nc1SCC(=O)N(c1ccccc1)c1ccccc1 27789736 UIVBKMDMGKQXHB-UHFFFAOYSA-N 453.567 6.112 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2c(C)cccc2C)CC1=O 31903487 UVDQCTOAPNWDIY-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB CC[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2 32983821 QFZLNIVHYLJDIQ-VSFNCYNZSA-N 487.673 5.533 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(OC)cc3)c2c1 32985762 PIMGOXOTWMOAMQ-UHFFFAOYSA-N 456.498 5.105 0 40 JKAB O=C(COc1ccccc1)Nc1ccc2nc(SCC(=O)Nc3ccccc3Cl)sc2c1 33000638 YTPPVRDHBVKIBX-UHFFFAOYSA-N 484.002 5.698 0 40 JKAB COc1cc(/C=C2/Sc3ccccc3NC2=O)ccc1OCc1ccc(Cl)cc1Cl 34805111 IBHZGNVSOZPUGE-SSDVNMTOSA-N 458.366 6.666 0 40 JKAB Cc1ccc(C(=O)O)cc1NC1=NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S1 35042908 OTCMUEDJKJHJCY-GRSHGNNSSA-N 473.337 6.342 0 40 JKAB Cc1cc(C)cc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Br)cc2)c1 35397185 VIPDKZVKSXQGDA-UHFFFAOYSA-N 499.478 5.061 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 35843197 FYVWOXLHBWEHRJ-ZGQJUUMOSA-N 494.566 5.414 0 40 JKAB CCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(C)cc45)ccc32)c1-c1ccc(F)cc1 40396804 DTOLMLLSPOFFSZ-UHFFFAOYSA-N 465.532 5.445 0 40 JKAB COc1ccccc1-c1nc(CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c(C)o1 48989233 GHWLJIVHRFSUPD-UHFFFAOYSA-N 478.570 5.371 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)c4cc(Br)ccc4Cl)c3)nn12 57316949 BBHCMWDTNSBVSJ-UHFFFAOYSA-N 462.760 5.083 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3n2)cc1Cl 59477626 OVFQNCSTASRDMN-SDNWHVSQSA-N 454.917 6.294 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)Nc1cccc(Cl)c1 67207429 VAONCLJMCOIIEX-UHFFFAOYSA-N 457.715 5.260 0 40 JKAB O=c1c2ccccc2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccccc1Cl 67258536 UXVIMAPTAGAMOL-UHFFFAOYSA-N 460.908 6.409 0 40 JKAB CC(=O)N1C[C@H](C)CC[C@]12O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 70691635 JXAZKNVJWYDQJY-IKEOEMBBSA-N 455.683 5.546 0 40 JKAB biogenic COC(=O)c1ccccc1CC[C@H](O)c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1 71609129 KPCSDMZEMDMWKQ-FEMMLKEQSA-N 457.957 6.511 0 40 JKAB S=C(NCCc1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1cccc2nccnc12 72314553 FIHIOKLLKGLWAD-XMMPIXPASA-N 472.017 5.552 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccc(CC)cc1 95945114 LSLBDQCVQUOOBG-RUZDIDTESA-N 483.999 6.499 0 40 JKAB Ic1nc2ccccc2n1C(c1ccccc1)(c1ccccc1)c1ccccc1 98072755 NDGGBZRRMGASTA-UHFFFAOYSA-N 486.356 6.481 0 40 JKAB COc1cc2nc(SCCC(=O)c3ccccc3)n(Cc3cccs3)c(=N)c2cc1OC 100330644 KGXOQERVMCKMSJ-UHFFFAOYSA-N 465.600 5.008 0 40 JKAB CC1(C)[C@@H]2CC[C@]1(C)c1c2c(C(=O)Nc2ccc(Br)cc2)nn1-c1ccccc1 100983464 RMXXFXRCDNUSBX-HOYKHHGWSA-N 450.380 6.062 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccc(OC)c(OC)c4)C3=C(O)C2)cc1 101097055 JIMDJLIZXQZJMR-JRPXNJEYSA-N 498.579 6.282 0 40 JKAB Cc1cc(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)n(-c2nc(-c3ccc(Cl)cc3Cl)cs2)n1 103159839 JMPVXTLILKGKGQ-XSWJXKHESA-N 475.445 6.166 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)ccc1OCC(=O)Nc1ccccc1Cl 107772364 XILPDUVWNPVVKJ-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(Cl)c3N3CCCCC3)o2)cc1C 108139886 AJYPGYCRNYJKTD-UHFFFAOYSA-N 468.022 6.334 0 40 JKAB CO[C@H](C/C=C/C=C/CC/C=C/C[C@H](C)/C=C/C(=C/C(=O)O)CC(=O)O)/C(C)=C/C=C(\C)C(=O)O 136948750 SHCXABJSXUACKU-KVXVOSKDSA-N 486.605 5.886 0 40 JKAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)cc1Cl 139062748 CDMRLHBZGAYAIG-UHFFFAOYSA-N 495.801 5.318 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1O[C@H](C)CC 214802571 PLISTHKYDVLNLB-STCDJXRXSA-N 480.413 6.806 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2ccccc2C)c1 222563439 BHCZBMHCHJAART-KQWNVCNZSA-N 450.629 5.185 0 40 JKAB C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3Br)o2)S1 222632955 LPGZSQZZXOFPPQ-CFGAKRJMSA-N 458.356 5.833 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 222986239 BSOZNQRTAOFBPS-INIZCTEOSA-N 467.462 5.559 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223227854 QZEVDQIRDQPBIQ-JOCHJYFZSA-N 477.048 6.196 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 223364738 XEMLLRTUVGQCEN-FGZHOGPDSA-N 479.945 5.459 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 223431377 PJSFRBMEDRQPJU-LOSJGSFVSA-N 458.562 5.193 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 223540887 GVIGRHJQYVTPHL-LVXARBLLSA-N 479.020 5.274 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 223852526 ZKHVWKDEENNQBK-HXUWFJFHSA-N 469.384 5.235 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1C 224243951 SMZCXSARXAQMCG-SANMLTNESA-N 463.021 5.357 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224258307 NWCCAOXYJCNKLG-AREMUKBSSA-N 472.629 5.237 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1C 224444415 RLHGCFPXVQBEBZ-UHFFFAOYSA-N 452.576 5.281 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)cc(C)c1 224612855 ZYDAXZLDHPILOG-MUUNZHRXSA-N 472.629 5.021 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1cccc2ccccc12 224637047 WQJLBFNOXBNYRH-UHFFFAOYSA-N 494.635 6.397 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224806238 YUXSRICBRMEREK-LJQANCHMSA-N 492.019 5.177 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)ccc1F 224911756 IIQXSJOORADIFK-ZEQRLZLVSA-N 498.410 7.273 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224919920 IIJRSCCVDKNVQA-HHHXNRCGSA-N 493.047 5.500 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)ccc1Br 224944259 CPAUTFQMVQZJOX-RPWUZVMVSA-N 495.490 6.636 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 225174294 DYXAWBPUMZEJCL-SJORKVTESA-N 467.462 5.808 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225243160 RRTWUYFWIMZTHH-XMMPIXPASA-N 457.058 5.904 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1 225358238 REVOWBLKZXQENE-IZZNHLLZSA-N 454.599 5.837 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 225588796 ZKIYKXRSFXUENY-XXBNENTESA-N 461.071 5.853 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 225739320 HUBMJFLDXPQQFL-FDDCHVKYSA-N 479.448 5.875 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 225739418 UZWSDGZOLZATHD-NTKDMRAZSA-N 493.475 6.183 0 40 JKAB Cc1cc(C)c(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c(C)c1 225988350 KJFPWOQILGILNU-UHFFFAOYSA-N 456.995 5.272 0 40 JKAB Cc1ccc2c(-c3ccccc3)c(C3=NN(C(=O)CCC(=O)O)[C@H](c4ccccc4C)C3)c(=O)[nH]c2c1 226778989 JESZGNQKNFQRQI-VWLOTQADSA-N 493.563 5.354 0 40 JKAB O=C1CC2(CCN(C(=O)C3(c4ccc(Cl)cc4)CCCC3)CC2)[C@@H](c2ccc(F)cc2)CN1 257325787 WULBJQYQGXJBHG-HSZRJFAPSA-N 469.000 5.203 0 40 JKAB C[C@H](NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260830676 GQZYKTXJZDSBBY-SFTDATJTSA-N 492.641 5.390 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1NC(=O)c1ccc(C)cc1 408554590 CNQQJXKDPCHYOK-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CCn1c(-c2ccc(Br)cc2)c(C)s/c1=N\C(=O)c1cc(Cl)ccc1OC 408562145 NFWODOVKLGESOA-ATJXCDBQSA-N 465.800 5.711 0 40 JKAB Cc1ccc(NC(=O)CNC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)cc1Cl 408563158 UJTBQKFZJCSKJL-UHFFFAOYSA-N 467.736 5.496 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(Cl)cc1C(=O)c1ccccc1 408564627 YWAABNCLQUEVJX-UHFFFAOYSA-N 464.801 6.750 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 408603597 BVTCTQHKPPNNAI-RUZDIDTESA-N 492.685 5.249 0 40 JKAB Cc1cc(Br)ccc1NCc1c(OCc2cccc3ccccc23)ccc2ccccc12 408611053 PWNSLEBCMKEKMA-UHFFFAOYSA-N 482.421 8.255 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 408618956 HCBPHGIVWUPDMA-GOSISDBHSA-N 491.440 5.326 0 40 JKAB Cc1cccc(N2CCN(C(=O)C(=O)c3c(-c4ccc(Cl)cc4)cc4ccccn34)CC2)c1C 408637273 ZIGQXOQVBDZNSP-UHFFFAOYSA-N 471.988 5.408 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c(C)c1 408667309 QDJDUYWKHQUXRR-PIBDYAPNSA-N 465.590 5.717 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(Cl)cc2)c1C 408699405 WRSQHMTZVPATJN-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1Br 408726510 BYXNXWKBBFAIAT-RGXZNCPUSA-N 496.404 6.181 0 40 JKAB CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 408734793 DWIPRCGPGKUMTM-PJYWLYPCSA-N 481.901 6.104 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1 408749565 HPKWJJBGCPLJEA-UHFFFAOYSA-N 477.567 5.286 0 40 JKAB COc1ccc(N(C)C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1 408979438 QPCYOEUHZFFXDF-UHFFFAOYSA-N 462.513 5.431 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCc1cccc(C)c1 408989175 KHPYNDXXWSVOPL-UHFFFAOYSA-N 474.626 7.009 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409062037 MFASPNVDLLSPKV-OAQYLSRUSA-N 486.041 5.118 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2CC[C@H](C(C)(C)C)C[C@@H]2[C@]1(O)C(F)(F)F 409085484 DAMYSSOBDOJQCP-MGAYLXOUSA-N 481.342 5.672 0 40 JKAB CCCc1sc2nc(SCC(=O)NCc3ccccc3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409117588 PIEKCOWVOWBWNO-UHFFFAOYSA-N 491.682 5.679 0 40 JKAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2cc(Br)ccc21 409130822 WNLBOMROBGQYEG-JMIUGGIZSA-N 499.386 5.203 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cc(C)cc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 409143267 MKZYVEAJINEHQG-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)C1=O 409213498 PHFBFICFKGGVBH-HAHDFKILSA-N 462.571 5.378 0 40 JKAB COc1cc(CNc2ccccc2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409256186 KDEXEZBRECYTGZ-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409333021 ATKZYBQZNACHOG-MHVBIBAZSA-N 486.656 6.455 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367224 LSVKKERCIHKJHF-UHFFFAOYSA-N 486.637 5.903 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc3ccccc23)c(C)c1 409367424 XZLBHPIVXYYVFH-UHFFFAOYSA-N 486.637 5.637 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1Cl 409409330 HQHVQKGALVERCT-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB Clc1ccc(N=c2scc(-c3ccc(Br)cc3)n2-c2ccc(Cl)cc2)cc1 584905929 BPWRPWYYDKIMSR-UHFFFAOYSA-N 476.226 7.508 0 40 JKAB CCCc1nc(COc2ccc(Cc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(Cl)cc1 585265018 CIYPJDFITDIEEQ-UHFFFAOYSA-N 471.984 7.223 0 40 JKAB CCc1ccc(CN2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)cc1 643579323 YKQMWIYABDBAEZ-NDEPHWFRSA-N 476.705 6.168 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1 625837 FZMIKAWSTHCPRJ-UHFFFAOYSA-N 478.961 5.105 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CC[C@H](C)C3)c(OC)c1 644097 RVVYWRUQWVOYPP-AWEZNQCLSA-N 468.550 5.534 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(OC)c(OCc2ccccc2)cc1Cl 684817 KHMZGRZIQQQBFZ-RUZDIDTESA-N 492.959 5.256 0 40 JKAB O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N(Cc1ccccc1)Cc1ccccc1 827113 OXMJCAQTAWMFLH-UHFFFAOYSA-N 476.458 5.851 0 40 JKAB COc1ccc(C(=O)COC(=O)c2ccccc2C(=O)N(c2ccccc2)c2ccccc2)cc1 839003 QWIGKAOFMRZVAW-UHFFFAOYSA-N 465.505 5.713 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4Cl)nc3n2)cc1 844947 NOLLNOCUAQEZNY-UHFFFAOYSA-N 482.249 5.378 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 870729 UKDPNJVVMSPSMQ-UHFFFAOYSA-N 472.950 5.318 0 40 JKAB Cc1cc(OCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)ccc1Cl 892203 RDZFDJITYYUFLU-UHFFFAOYSA-N 464.978 5.539 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2nnc3c(C)cc4ccc(C)c(C)c4n23)c1 903151 NWUZAAJSXXVGLI-UHFFFAOYSA-N 464.591 5.336 0 40 JKAB COc1cc(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)ccc1NC(=O)c1ccco1 1268693 MFRQIHBKPQTWKY-VMPITWQZSA-N 461.301 5.508 0 40 JKAB CCCc1nc2sc3c(SCc4ccc(OC)cc4)ncnc3c2c2c1COC(C)(C)C2 1296647 WDQONJTYQAIYDB-UHFFFAOYSA-N 465.644 6.344 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 2256599 IEKVKCRIOBJQTI-DNQXCXABSA-N 460.896 5.292 0 40 JKAB CC(C)O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2264926 CCZKKSZWRZUCRV-ZUKKLESISA-N 450.563 7.015 0 40 JKAB CCCCn1c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(=O)c2ccccc21 2290390 VKZCGWVVCJMXDN-UHFFFAOYSA-N 483.593 6.345 0 40 JKAB CSc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccco2)cc1 2418224 YCGKMPNMUSOOAQ-FQEVSTJZSA-N 482.355 5.616 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccccc2C(C)C)cc1 2440712 QRRUDCDJJBJPKW-UHFFFAOYSA-N 462.644 6.082 0 40 JKAB Cc1cc(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c(C)n1C[C@@H]1COc2ccccc2O1 2637202 DLLRQGNLFNIZQC-HSZRJFAPSA-N 491.559 5.322 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(COc3ccccc3)n2-c2ccccc2)c1 2645192 YPHDEKUIULZLNL-LJQANCHMSA-N 472.570 5.168 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)c(C)c1 2720629 QAGYBOIZLMMLNF-UHFFFAOYSA-N 454.555 5.215 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)sc(C)c1C 2739861 OTVDWZSPIQNDOX-UHFFFAOYSA-N 460.555 6.018 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3nc4ccc(Br)cc4s3)c3ccccc3n2)s1 2741454 AQWCGXCXZRJFML-UHFFFAOYSA-N 480.412 6.896 0 40 JKAB CCOc1cccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3n2)c1 2753630 XMEKJLWKCWMTMW-UHFFFAOYSA-N 450.582 6.395 0 40 JKAB CCc1ccccc1-n1c(S)nnc1-c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)F 2791226 GDAPWKBNFQXMTD-PKOBYXMFSA-N 452.534 5.345 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 2799068 BYVGCSLJEMTXJV-ZDUSSCGKSA-N 451.901 6.244 0 40 JKAB O=C(Nc1ccccc1F)/C(=C\c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1 3206362 YQWRPZZMUKLGTR-NKFKGCMQSA-N 459.467 7.273 0 40 JKAB O=C(OCc1c(Cl)cccc1Cl)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3224226 CFKLZWFMEZYQRM-UHFFFAOYSA-N 457.744 6.857 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3ccccc3c2)cc1F 3247521 QTMXGAJRTZPBCA-AREMUKBSSA-N 474.557 5.042 0 40 JKAB CC(C)c1ccc(Nc2nnc(SCC(=O)c3ccc(Br)s3)s2)cc1 3294865 YFEAVIPPCVUECY-UHFFFAOYSA-N 454.440 6.204 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c1C 3345230 RLVNJRRILFOBQV-UHFFFAOYSA-N 456.951 5.434 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3ccc(C(C)C)cc3)cc12 3635682 FNQZLWSHPPZSKW-UHFFFAOYSA-N 497.613 5.953 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(OCCC(C)C)c1)N(CCCN(C)C)C3=O 3655674 XSQGYNHZXMHTHU-SANMLTNESA-N 476.617 5.332 0 40 JKAB Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCc4cccnc4)c3)c3ccccc23)cc1 5992276 ASWNJRJACGASLW-UHFFFAOYSA-N 495.608 5.531 0 40 JKAB CCCCCC1CCC(c2ccc(-c3noc(-c4ccccc4Br)n3)cc2)CC1 6471874 CXCFVQUHLBUAKO-UHFFFAOYSA-N 453.424 8.020 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nn(-c4cccc(Cl)c4)nc3c2)cc1Br 6601806 VSNNGMMKKQZQKA-UHFFFAOYSA-N 471.742 5.487 0 40 JKAB Cc1[nH]c2ccccc2c1C(c1cccc(OC(F)(F)C(F)F)c1)c1c(C)[nH]c2ccccc12 8387427 NUUKPSWPGYEKEN-UHFFFAOYSA-N 466.478 7.683 0 40 JKAB CC[C@@H]1CCCCN1C(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 8685517 IKCFVZYMYJTFHC-MRXNPFEDSA-N 474.932 5.564 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c1 8709416 OYVNMWQPCJPNQM-DEOSSOPVSA-N 485.609 5.770 0 40 JKAB CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@H](C(C)(C)C)C2 8722056 RFIIUNZHHYMFEE-INIZCTEOSA-N 466.603 6.395 0 40 JKAB Cc1cccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)c1C 8758167 OCVIWCWOPLYQCK-HSZRJFAPSA-N 480.612 5.615 0 40 JKAB Cc1ccc(-c2onc3ccc([C@@H]4Oc5ccccc5[C@@H]5CC(c6ccccc6)=NN54)cc23)cc1 8763752 WVYOKXMNSBBWSG-FIBWVYCGSA-N 457.533 7.046 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccccc3)CC2=O)cc1 8828193 CUQKREBPFVNUCO-OAQYLSRUSA-N 455.558 5.425 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(-c2ccc(Cl)cc2Cl)o1 8831499 VDPBIOACJHJEGG-UHFFFAOYSA-N 460.386 5.980 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 8837095 UWPWSEGRLOQFJA-XNMGPUDCSA-N 461.005 7.279 0 40 JKAB COc1cccc(CN2C(=O)N(c3ccccc3)[C@H](N(O)C(=O)Nc3ccccc3)C2(C)C)c1OC 8926391 XYPMLINVDKHTKU-XMMPIXPASA-N 490.560 5.174 0 40 JKAB COc1c2c(cc3c1[C@H](C[C@@H](O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)N(C)CC3)OCO2 8964507 KIIPWXWTCHRTLY-GKVQRAMASA-N 479.661 5.980 0 40 JKAB biogenic CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1 8994860 XIMVPSIZYNMENN-RUZDIDTESA-N 499.055 5.271 0 40 JKAB CCOc1cc2c(cc1OCC)[C@H](c1ccc(OC)c(OC)c1)N(c1ccc(F)cc1)C(=O)C2 9159784 QRLNONLALVQTJR-MHZLTWQESA-N 465.521 5.319 0 40 JKAB CCOc1cc(-c2noc(CCCC(=O)Nc3ccccc3C)n2)cc(Br)c1OC 9206588 CXTWQDZAJWBUOD-UHFFFAOYSA-N 474.355 5.176 0 40 JKAB Cc1cccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1C 9295272 AOHZGLJMIBIOBY-ZEQRLZLVSA-N 489.576 5.011 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 9356854 CZRMMRZCQQTXOZ-YCAMKHIRSA-N 489.358 5.266 0 40 JKAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)CCC3CCCCC3)scc12 9381379 LLQQVWOLHIKPCJ-UHFFFAOYSA-N 467.591 5.231 0 40 JKAB COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9409174 BTWWLAFUASHBMF-NDEPHWFRSA-N 481.596 5.876 0 40 JKAB COc1cc(-c2c(NCc3ccccc3)oc3c2c(=O)n(C)c2ccccc32)cc(OC)c1OC 9410197 OTFBNHZWPOISJF-UHFFFAOYSA-N 470.525 5.590 0 40 JKAB C[C@@H](NC(=O)c1ccccc1SCC(=O)NCC1CCCCC1)c1ccc(-n2ccnc2)cc1 9439038 KDBGPKGFVBVIBY-HXUWFJFHSA-N 476.646 5.152 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4s3)cc2)CC1 9445464 IULHYXFTFSVAOU-UHFFFAOYSA-N 491.638 5.636 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)[C@@H](c3ccco3)C2)cc1 9464600 UDPLLVGPRGKPFO-XMMPIXPASA-N 497.624 5.575 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N[C@H](C)CCc1ccccc1 9494018 FITUDGQLNNFHLR-CABCVRRESA-N 460.397 5.117 0 40 JKAB COc1cc(OC)c(NS(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)ccc3C)c2)cc1Cl 9509028 IZRIMTLJHGVDNI-UHFFFAOYSA-N 495.384 5.372 0 40 JKAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1 9669552 SBOHFTCBKQSSOZ-UHFFFAOYSA-N 496.405 5.612 0 40 JKAB CC(C)N(C(=O)CSc1nnc(-c2cccs2)o1)c1ccc(Nc2ccccc2)cc1 9867200 KOFZJTKWXUAFPB-UHFFFAOYSA-N 450.589 6.075 0 40 JKAB O=C(c1cccnc1)n1nc(NCc2cccc3ccccc23)nc1NCc1cccc2ccccc12 9948732 MBPFJOZWAXJJOO-UHFFFAOYSA-N 484.563 5.892 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128687 ZKXGOGBDFJGBSQ-FQEVSTJZSA-N 483.804 5.175 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1cc(Cl)ccc1Cl 11617438 BLIDLRHKSCMMRF-UHFFFAOYSA-N 453.350 6.600 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccc(F)cc2)cc1 11666924 RNYMKCQKPSRPSL-QFIPXVFZSA-N 473.367 5.437 0 40 JKAB COc1cccc2c1O[C@H](c1ccc(OC(=O)c3ccccc3)cc1)N1N=C(c3ccco3)C[C@@H]21 11990363 YQDIYJMKTNVAAP-WNCULLNHSA-N 466.493 5.750 0 40 JKAB CSc1ccc(Cl)c(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1 12566559 NJTKOWSJEWMKMD-HXUWFJFHSA-N 480.800 6.906 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)c2cc3c(C)nn(C)c3s2)c1 12601502 SYAYDDVPQQPRSF-UHFFFAOYSA-N 498.630 5.018 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 12656790 JKLISIRFYWXLQG-OVFJCAAPSA-N 458.727 7.314 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)C(=O)c2c(-c3ccc(Cl)cc3)nc3sccn23)sc(C)c1C 12658873 PSOMWPHGSRIYGF-UHFFFAOYSA-N 487.990 5.393 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)o1 12772960 IXEOPKZWEDTBBZ-PBHICJAKSA-N 498.561 5.473 0 40 JKAB CN(Cc1ccc(Cl)cc1)Cn1nc(Cc2ccccc2)n(-c2ccc(Cl)cc2)c1=S 13072192 QDNOZUOSJGPYCX-UHFFFAOYSA-N 469.441 6.390 0 40 JKAB CC(=O)N1CCc2cc(-c3nc(NC(=O)c4sc5ccccc5c4Cl)sc3C)ccc21 13084235 CRQZQSVCDWQZTN-UHFFFAOYSA-N 468.003 6.148 0 40 JKAB Cc1c(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)oc2ccc(Br)cc12 13097312 XSYSXPNWUXUQSW-UHFFFAOYSA-N 476.680 5.413 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1 13304644 PVNLMDSQDFJBSP-UHFFFAOYSA-N 452.535 6.773 0 40 JKAB CC(C)(C)NC(=O)[C@H](c1ccccn1)N(C(=O)c1ccc(Cl)nc1)c1cccc2ccccc12 13563939 QITYYVQAMNVNNO-DEOSSOPVSA-N 472.976 5.586 0 40 JKAB CCCCCOC(=O)CCCCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13575551 ONJYVLKRQUZBIJ-LEABRGHYSA-N 459.586 5.172 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)C2=O)cc1C 13579524 MEYJGDGBTRIFHY-QFIPXVFZSA-N 499.419 6.287 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(CSc2ccccc2)cc1C)N(c1ccc(F)cc1)S(C)(=O)=O 13715528 VNHXKOJYKDHQIU-DEOSSOPVSA-N 486.634 5.610 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccc2ccccc12 14273373 KYIFFYYSVBIZNM-UHFFFAOYSA-N 469.972 5.708 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc(OCC)c1OCC 14278198 DVGZRLUVONYACP-UHFFFAOYSA-N 474.557 6.560 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1ccc(-c2cccc(Cl)c2)o1 14278296 GOWZQMCPSLAGDD-UHFFFAOYSA-N 490.946 8.328 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)COc4ccc(C5CCCCC5)cc4)ccc3o2)cc1Cl 14278344 ZXWVIWMJUJNHPT-UHFFFAOYSA-N 474.988 7.522 0 40 JKAB O=C(Nc1ccc(I)cc1F)c1ccc(-c2cc(Cl)ccc2Cl)o1 14278661 FPKFMSFTEMDSNV-UHFFFAOYSA-N 476.072 6.249 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2cc(C)c3cc(C)cc(C)c3n2)cc1 14357790 SWLJFWVLANKZMG-HHHXNRCGSA-N 495.648 6.639 0 40 JKAB Cc1cc(NC(=O)Nc2cccc3ccccc23)ccc1NC(=O)Nc1cccc2ccccc12 16282584 UVJXENJMLLQHBM-UHFFFAOYSA-N 460.537 7.589 0 40 JKAB Cc1ccc(C(=O)Sc2nc(-c3ccc(C)cc3)sc2Nc2ccc(Cl)cc2)cc1 16311182 AQJIVMIFUBGOJG-UHFFFAOYSA-N 451.016 7.756 0 40 JKAB CCOc1cc(CNCc2ccc3c(c2)OCO3)cc(Cl)c1OCc1ccccc1Cl 16688700 SFXLFQUFFKRFMC-UHFFFAOYSA-N 460.357 5.990 0 40 JKAB COCCCn1c(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs/c1=N\c1ccc(C)cc1 16742112 JAIHONUEYHFOHR-RQZHXJHFSA-N 499.702 5.359 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H](Cc1ccccc1NC(=O)CCC(=O)O)c1c[nH]c2ccccc12 16918496 MJNHFWJRPPXMQW-JOCHJYFZSA-N 465.553 6.136 0 40 JKAB COc1ccc2c(c1)CC[C@H]1C2=NN(c2nc(-c3ccc(C)cc3)cs2)[C@]1(O)C(F)(F)F 16957601 UQVISVWRDXXJCH-PGRDOPGGSA-N 459.493 5.165 0 40 JKAB O=C(CSc1nccn2nc(-c3ccccc3)cc12)Nc1ccc(Cl)c(C(F)(F)F)c1 17191769 MIEHPLCYBFGJBA-UHFFFAOYSA-N 462.884 5.799 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1c(Cl)cccc1Cl 18096039 MSBVFUXMYIKKSU-GIFXNVAJSA-N 489.358 6.198 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nnc1-c1cc(Cl)ccc1OC 19929386 NQVQHCMMMSJJIW-UHFFFAOYSA-N 462.362 5.623 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 20044109 BUTQZOBBNDJYDG-UHFFFAOYSA-N 473.447 5.040 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 20105256 PGZSQVJJSVVXRC-DEOSSOPVSA-N 480.630 5.083 0 40 JKAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 20108539 YFCVYCAEEKDJIT-LJQANCHMSA-N 474.582 5.609 0 40 JKAB COc1cc(NC(=O)c2cc3ccccc3c(Br)c2OC)ccc1-c1ccc(CO)o1 20139289 FKANGFNBQXCNBH-UHFFFAOYSA-N 482.330 5.624 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)CC1 20412601 SZTKFEOBLGVDCD-HNNXBMFYSA-N 498.838 5.357 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 20454376 UMFMSJINHKJOKN-AREMUKBSSA-N 462.640 5.868 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 20456178 RCIZKUPPSPQMFV-FQRUVTKNSA-N 452.554 6.127 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20488596 BFIXGUOPGNZGCW-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB CCn1cc(C(=O)Nc2ccc(Br)cc2F)c(=O)c2cc(C(F)(F)F)ccc21 22236801 ATYFBLGSUCNVME-UHFFFAOYSA-N 457.221 5.194 0 40 JKAB CCCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22255893 SZRPDIYNSUFBQH-FQEVSTJZSA-N 452.986 5.354 0 40 JKAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2ccccc2c1 22274374 UEMQAAUTSMIXQP-UHFFFAOYSA-N 495.398 5.436 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2cccc(Cl)c2C)cc1 22277808 OOCNTIISBNIGQV-UHFFFAOYSA-N 479.001 5.944 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2cccc(Cl)c2)cc1 22320492 KAYDKSZIRWZJLU-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)cc1-c1nc2ccccc2s1 22572874 KVOAGXUTIWVIDX-UHFFFAOYSA-N 463.773 7.184 0 40 JKAB CC(C)n1ncc2c(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc(-c3ccccc3)nc21 23989373 ARJTWLWVBRXUJP-UHFFFAOYSA-N 494.521 5.055 0 40 JKAB O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)[C@@H]1CCCN(c2ncccn2)C1 24751352 RZUDOEAFBNMZGS-CYBMUJFWSA-N 481.931 5.051 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)nc2c1 25391611 PQEANJOVVHIWNH-QHCPKHFHSA-N 486.637 6.483 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 26124588 SHHOGNJWHPKRED-UHFFFAOYSA-N 497.769 7.201 0 40 JKAB CCCC(=O)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccc(Br)cc4)cn13)CCCC2 27027576 DVMREDZPXUONIS-UHFFFAOYSA-N 479.393 7.296 0 40 JKAB Cc1cc2oc(C(=O)N(Cc3c(F)cccc3Cl)[C@@H]3CCS(=O)(=O)C3)c(C)c2cc1Cl 27991824 KXDNTNSIQQWOIH-CQSZACIVSA-N 484.376 5.325 0 40 JKAB Cc1nn(Cc2ccc(C(=O)Nc3c(C)nn(Cc4cccc(Cl)c4)c3C)o2)c(C)c1Cl 28230098 RZMSEPMMVDOQSB-UHFFFAOYSA-N 472.376 5.562 0 40 JKAB COc1cc2sc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)nc2cc1Cl 32127313 IIPHRMOMTSMLCN-UHFFFAOYSA-N 453.734 6.777 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1 32931790 OTXZXULYYVSAHV-DEOSSOPVSA-N 485.927 5.043 0 40 JKAB CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCc3cccc(Cl)c3)nnc12 32986118 CXPOCWUICGULAW-UHFFFAOYSA-N 496.036 5.072 0 40 JKAB O=C(NC1CC1)c1ccc(Cn2c(SCc3ccccc3Cl)nc3ccccc3c2=O)cc1 33058622 WOTLIGBWCBIKKF-UHFFFAOYSA-N 476.001 5.283 0 40 JKAB CC(C)CCn1c(SCc2nc(-c3ccccc3)no2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114619 YJAZURBBZKIMNB-UHFFFAOYSA-N 485.613 5.790 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2ccccc2Cl)cc1 33499643 VGLWWALNZASPHQ-QFIPXVFZSA-N 483.977 5.125 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C)cc2)c1 33635868 ZUOGZLHLYZYVAC-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccc(C)cc3C)=NC2=O)ccc1OCc1ccccc1Cl 35645715 BGDCIOBMOOLUKK-MFKUBSTISA-N 493.028 7.017 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 38754418 PPYMULSYWRPAHK-UHFFFAOYSA-N 466.628 5.157 0 40 JKAB CCc1cccc2c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cn(Cc3ccc(F)cc3)c12 39556475 FPLSXRWDZMFSQQ-XYGWBWBKSA-N 469.585 5.996 0 40 JKAB CC[C@H](C)c1ccccc1OCCOc1ccc(Br)cc1/C=C1/SC(=N)NC1=O 41077991 FUGIMTGCEBYDDA-ZXOFLVKFSA-N 475.408 5.559 0 40 JKAB CNC(=O)CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1ccc(OC(F)(F)F)cc1 44088072 WROMNNKFHGAACJ-UHFFFAOYSA-N 476.307 5.583 0 40 JKAB CCc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)cn2)cc1 49421923 RFVXRZNOKKYAJV-UHFFFAOYSA-N 458.949 5.652 0 40 JKAB O=c1nc(/C(=C/c2cnn(Cc3ccccc3)c2)c2ccccn2)[nH]c2sc3c(c12)CCCC3 49573601 TTYAXZRBFFIRLP-KGENOOAVSA-N 465.582 5.092 0 40 JKAB COC(=O)CN1[C@@H](c2ccccc2OC)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 49581287 HKSKUZFFZKEUKP-ZEQRLZLVSA-N 467.363 5.146 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(C(=O)N4CCCC[C@H]4C)cc3C)c3c2CCC3)cc1 58004858 YWWDBHKCUCYOEW-HXUWFJFHSA-N 456.590 5.245 0 40 JKAB Cc1[nH]c2ccccc2c1C1=CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1 58133137 WKAZZJLPXNNWOA-UHFFFAOYSA-N 459.553 5.654 0 40 JKAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1ccc(-c2ccc(Br)cc2)o1 59392962 DEMCSOJICCLQTM-UHFFFAOYSA-N 473.377 5.149 0 40 JKAB CC(C)N(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCCN2C(=O)OCc2ccccc2)cn1 72214889 VVUKUCPYZDYJBT-JOCHJYFZSA-N 453.583 6.095 0 40 JKAB O=C(Nc1ccc(O)cc1)C1CCN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1 72278793 NYWXQWXPLBCWOD-UHFFFAOYSA-N 484.474 5.694 0 40 JKAB C[C@@]12Oc3ccccc3[C@@H](NC(=O)N1CCc1ccccc1)[C@@H]2C(=O)Nc1ccc(Cl)cc1 72333178 KDVSPSSNJDBXPH-PLXFJCCSSA-N 461.949 5.013 0 40 JKAB CCOc1ccc(NCc2cc3c(-c4ccc(OC)c(OC)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1 72336320 SLWNKTXSUISOBN-UHFFFAOYSA-N 496.567 5.409 0 40 JKAB Cc1cc(-c2cnc(SCC(=O)c3ccc(Br)cc3)nc2-c2cccs2)on1 72338727 NDMIDVQMOHQYIE-UHFFFAOYSA-N 472.389 5.906 0 40 JKAB COC(=O)[C@@H](N)Cc1cc(Cl)c(OCc2cccc3nc(-c4ccccc4)oc23)c(Cl)c1 85221233 PTGWNJNFKOSMSB-IBGZPJMESA-N 471.340 5.423 0 40 JKAB Cc1ccc2[nH]c(=O)c(C3=NN[C@@H](c4ccc(Br)cc4)C3)c(-c3ccccc3)c2c1 94993242 LRPNAWKQWGGWAQ-OAQYLSRUSA-N 458.359 5.705 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 95482627 VNJHCJMWQXBDRG-YCAMKHIRSA-N 489.358 5.392 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccccc3F)N(c3cc(C)cc(C)c3)C2=O)cc1 96398706 OJGIUUQNCWAJSJ-BUVRLJJBSA-N 489.572 5.567 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@@H](C[C@@H]5c5ccccc5)[C@H]4C3=O)cc2)cc1 100394340 KYYXOERTNPUFPG-OAPNDDNYSA-N 450.538 5.177 0 40 JKAB CCc1ccc(C(=O)CSc2nnc(COc3ccccc3F)n2[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 102225025 WDIWGDYFJFISKQ-VLSUOOLDSA-N 493.648 6.531 0 40 JKAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102728031 UQKHXXIFTXJVDW-FDFHNCONSA-N 453.325 5.353 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@@H]2C(=O)N1c1ccc(Cl)cc1 102730410 MQPPHYGHLMXTPS-VABKMULXSA-N 490.346 5.593 0 40 JKAB CCCCc1ccc(N/C=C2/C(=O)N(c3ccc(C(=O)OCC)cc3)C(=O)c3ccccc32)cc1 102996049 BESUNOALTYJJGG-LGUFXXKBSA-N 468.553 5.846 0 40 JKAB C(=C1\CCCC2=C1N1c3ccccc3O[C@]13/C(=C/c1ccccc1)CCC[C@H]3C2)\c1ccccc1 103695706 DHENNULXUODBEZ-IABOAFCJSA-N 457.617 8.391 0 40 JKAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1 107807080 QBGYYTRXTWTSQR-UHFFFAOYSA-N 493.368 5.014 0 40 JKAB CCCOc1ccccc1C(c1c(C)nn(-c2ccccc2)c1O)c1c(C)nn(-c2ccccc2)c1O 108423219 CNXYVOXWWYHRDT-UHFFFAOYSA-N 494.595 6.055 0 40 JKAB O=C(CCCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1ccc(OCCC2CCCCC2)cc1 199430050 ODIWFYBAQMJVQB-UHFFFAOYSA-N 476.539 6.802 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1Cc1cccc2ccccc12 209535845 UOTBPINZISEKHK-LPYMAVHISA-N 480.372 7.643 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 216298013 MLSQDOVNEBFKCU-UHFFFAOYSA-N 450.491 5.041 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1Cl 222558620 GJDSUJOMFAPQBB-KSFYIVLOSA-N 465.421 5.267 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 222688631 VLLBCTINYXCDHU-HSZRJFAPSA-N 479.448 5.793 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 222812131 TZYRPUXVPCMKOU-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223070955 CBQXFJHZYKFRNA-FQEVSTJZSA-N 493.445 5.525 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 223321175 KCJRYZPWEMYXDR-INIZCTEOSA-N 485.452 5.699 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 223479507 ARNQAKVGFVYUMP-QFIPXVFZSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 223542334 DXQAQMZWCDZFOK-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224215301 DAXTZACNNKGVPF-RUZDIDTESA-N 493.047 5.582 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224227069 KCKUVXJNUUVQOS-HHHXNRCGSA-N 488.697 5.950 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 224283428 CGVWJXZNTNVPBF-QFIPXVFZSA-N 463.405 5.238 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OCC)c(OCC)c1 224302822 HJPSDSZNFYZXQC-QFIPXVFZSA-N 475.029 5.014 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 224326739 HOZASQUYWLXWMQ-KAYWLYCHSA-N 467.642 5.683 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224350141 BRZBAYKNSCNKGZ-AWEZNQCLSA-N 490.258 6.032 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1 224440397 BIOOQQXQUZYMON-LOSJGSFVSA-N 457.578 5.255 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1COc1ccc(-c2ccccc2)cc1 224555535 FGHKENIRJOJBNX-UHFFFAOYSA-N 491.509 7.602 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 224583015 NIQUMUUVVPKQEO-RUZDIDTESA-N 452.639 5.251 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cc(C)[nH]c3C)cc2)cc1 224694523 SAYCQOGNUPGFIE-FTJBHMTQSA-N 454.599 6.304 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 224786298 YNFDGXSWZXJCJU-NRFANRHFSA-N 477.048 6.292 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224790211 MUHAAECYEFZPPZ-LJQANCHMSA-N 459.055 5.607 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ncc(-c3ccc(Br)cc3)o2)CC1 224880157 WLXHHDJQECWRCI-UHFFFAOYSA-N 488.813 5.347 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224881084 QAICIGKRPWDOMO-UHFFFAOYSA-N 470.856 5.292 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)ccc1Br 224918513 YZQDIAWWXSZIFE-ROUUACIJSA-N 464.841 6.045 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 224971226 AAPCJSTUAOXXSQ-OAHLLOKOSA-N 471.425 5.309 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224977845 UKHCXHAIEKDQMJ-DLBZAZTESA-N 451.007 5.044 0 40 JKAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N2CCC(C)CC2)c(Cl)c1 225001460 YZLHSJKDCGBAIL-JWQCQUIFSA-N 480.081 5.970 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 225032880 VJAGCYNCDKRMCE-VWLOTQADSA-N 452.664 5.485 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c(C)[nH]1 225064287 BJFGZBSJMKCVPL-RRPNLBNLSA-N 497.624 5.221 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)S(C)(=O)=O)c1 225090357 APANSOZRSMFRLC-UHFFFAOYSA-N 490.547 5.218 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 225288334 HWRWQBXAHQDZLF-AREMUKBSSA-N 463.021 5.439 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 225306126 MBYGUWOICAPEBQ-HXUWFJFHSA-N 471.812 5.359 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(CC)cc1 225327513 RTFNVTQVXBDVKZ-QFIPXVFZSA-N 465.421 5.268 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC(C)C 225478578 VFEXBCQMGUTGCU-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 225523483 DLQDVGHEQBNTAJ-WZONZLPQSA-N 495.516 6.257 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 225541908 OBVJKAGUYMYBLI-AREMUKBSSA-N 460.643 5.004 0 40 JKAB C[C@@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccccc3F)CCCCC2)cc1 225545684 RCOBADJAZIFHKL-JOCHJYFZSA-N 452.614 6.310 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 225610733 KHUGFCTVNBWFPU-RXFWQSSRSA-N 465.037 6.148 0 40 JKAB CN(c1ccc(CC(=O)Nc2ccc(Cl)cc2Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 225987420 QPHZREIAQZJTCD-UHFFFAOYSA-N 483.804 5.653 0 40 JKAB COc1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225987433 GARGWCIORASJGD-UHFFFAOYSA-N 488.101 5.708 0 40 JKAB Cc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)n1 257218920 DEVQIYUIFTVPGB-XMMPIXPASA-N 471.601 5.323 0 40 JKAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)CCCN4CCCCCC4)CC3)C[C@@H]21 257224709 FCZHXWYUAYBCTC-JYFHCDHNSA-N 454.655 5.200 0 40 JKAB COc1cccc(C[C@H]2CCC[C@@H]3CN(C(=O)C4(C)CCN(C(=O)c5ccccc5)CC4)C[C@@H]32)c1 257276014 NSAGWDNABUPSLY-RGSZASNESA-N 474.645 5.055 0 40 JKAB CCCCC(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)CC1 257304708 SMUOQERBFYTPPQ-UHFFFAOYSA-N 454.586 5.052 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3ccnc(Cc4ccccc4)c3)C2)o1 257344357 ZWWLOKWGMNYHTG-XMMPIXPASA-N 467.569 5.280 0 40 JKAB CCc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408533091 WXPJDVFJYNWVLV-UHFFFAOYSA-N 472.994 5.053 0 40 JKAB CCn1c(-c2ccc(Cl)c(Cl)c2)c(C)s/c1=N\C(=O)C(c1ccccc1)c1ccccc1 408563636 VZLBNLKHBJMFQI-WCTVFOPTSA-N 481.448 7.111 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 408672864 XRLBNMJLVWGTSJ-UHFFFAOYSA-N 472.972 6.476 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2cccc(Cl)c2)c1C 408700245 ZZRPJXGWALDYRA-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N(C2CCCCC2)C2CCCCC2)cc1 408722743 WSZOKXKMPSVZPS-UHFFFAOYSA-N 466.603 5.143 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)C1=O 409015128 AOJGZWLMOVIAMQ-HIPSJFSSSA-N 494.396 5.869 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(Cl)c1OCc1cccc(C)c1 409068525 GVTOYBPVTBFNPK-RVZJCZPVSA-N 489.977 5.224 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Cl)cc1 409078030 HJEPMSQZTUEEQS-STZFKDTASA-N 471.022 5.708 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1)c1ccc(Cl)cc1 409096139 CNPKVYKSCDIYHJ-UHFFFAOYSA-N 458.345 6.355 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccc(Cl)cc2)cc1 409096430 LCHKZOMCCQMLCR-UHFFFAOYSA-N 466.969 6.020 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 409116278 PCDYEXGHBYTDNN-UHFFFAOYSA-N 456.995 5.299 0 40 JKAB O=C(NCCSC1CCCCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409166300 DBAQUTHZGSQYST-DHYWSWINSA-N 460.687 6.779 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2c(Cl)cccc2Cl)cc1 409171688 FCQBDQRMHJMPIN-HHHXNRCGSA-N 473.403 7.668 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccc(C)cc3)cc2)cc1 409177114 AUHMHYQORARWFP-GOSISDBHSA-N 470.616 5.314 0 40 JKAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 409350087 SMOGSENHZHCUIE-UHFFFAOYSA-N 495.630 5.048 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2CC)c1 409361815 FEKLQSLNHVAGQO-UHFFFAOYSA-N 498.992 5.662 0 40 JKAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)cc1Cl 409364021 VIWXCZOGVKFYKJ-UHFFFAOYSA-N 490.243 6.385 0 40 JKAB C[C@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(Cl)cc3)ccc2O1 585266389 WJBCPEMVEFTCAH-SANMLTNESA-N 484.379 5.657 0 40 JKAB CC(C)c1ccc(CCc2nc(N3CCC(COCc4ccccc4)CC3)ncc2C(=O)O)cc1 585267820 YYZYUHYRPAZZNV-UHFFFAOYSA-N 473.617 5.517 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3cccc(OCCCn4ccnc4C)c3)CC2)c1 585272136 FYOITHXDIAZVOI-NDEPHWFRSA-N 498.067 5.418 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(-c3cccc(OC(C)C)c3)ccc21 643550625 DDEDGTWDDDAONJ-UHFFFAOYSA-N 450.667 6.916 0 40 JKAB CC(C)c1ccc(OCC(=O)N(CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)c(C(=O)O)c1 2037854278 GXEZIAOYCZRYCC-UHFFFAOYSA-N 488.559 5.779 0 40 JKAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1Br 797555 KIKJECDMEQXVBN-UHFFFAOYSA-N 480.819 5.057 0 40 JKAB CCOc1ccccc1NC(=O)c1sc(NC(=O)c2cccc(C)c2)c(C(=O)OC)c1C 871415 PDAXJFYPURYNAV-UHFFFAOYSA-N 452.532 5.055 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 916750 NNOSXXPRZHZHLR-UHFFFAOYSA-N 471.626 5.888 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1O 916914 LAKDTVCZJPCZEM-UHFFFAOYSA-N 466.950 5.033 0 40 JKAB O=C(Nc1ccc2nc(Cc3ccccc3)n(Cc3cccc(Cl)c3)c(=O)c2c1)c1ccco1 930757 KZCHICIEVQEDFS-UHFFFAOYSA-N 469.928 5.534 0 40 JKAB COc1ccc(-n2c(C)c3c(C)nn4cc(-c5ccc(Br)cc5)cc4c3c2C)cc1 1094563 SXJHXNUZPZIGTM-UHFFFAOYSA-N 460.375 6.642 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)Nc4ccc(Br)cc4)nc(N)c23)CO1 1248400 GEKOVEUUATZWOA-FQEVSTJZSA-N 493.452 5.008 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1cccs1 1333499 GVUHGXHNZQGOLX-HSZRJFAPSA-N 452.645 5.951 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)Cc1cccs1)c1ccc2c(c1)CCC2 1333722 YZCUMDBRIMRTOO-RUZDIDTESA-N 464.656 5.674 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CCCC[C@@H]4C)n12)CC[C@H](C)C3 1376550 VUJPJZKAHYDESQ-GJZGRUSLSA-N 457.669 5.080 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1CCc1ccccc1)Nc1ccc(Cl)cc1 1422769 MWYQWXYZKAYCMN-UHFFFAOYSA-N 455.008 5.634 0 40 JKAB CSc1ccc(NC(=O)Oc2cc3ccccc3cc2C(=O)Nc2ccc(Cl)cc2)cc1 1741780 FMGLBWWKUSSBRS-UHFFFAOYSA-N 462.958 7.078 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2c1CC[C@@H](C(C)(C)C)C2 1944510 UOKNYSLGPVZCEC-OAHLLOKOSA-N 464.027 6.055 0 40 JKAB O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccc(F)cc3)cc2)cc1)c1ccc(F)cc1 2030937 PBPUOSWVKUDMKD-UHFFFAOYSA-N 494.471 5.236 0 40 JKAB COc1ccc(C2=C[C@H](c3ccc(OC)c(OC)c3)c3c(c4ccccc4oc3=O)O2)cc1OC 2034999 DLTJNJHNAJBVMS-LJQANCHMSA-N 472.493 5.393 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNc1ccc(C(C)C)cc1 2083407 CPVYFNMMRNKHPJ-SSEXGKCCSA-N 488.675 8.189 0 40 JKAB COc1ccc(NCc2cc(I)c(OCc3ccccc3)c(OC)c2)cc1 2093650 YBCSJOBGSSNRIX-UHFFFAOYSA-N 475.326 5.500 0 40 JKAB Cc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)n(Cc4ccccc4)c3ncn2n1 2218693 ZIRGGYFTBPADPY-UHFFFAOYSA-N 491.598 7.437 0 40 JKAB COc1ccccc1NC(=O)c1c(-c2ccccc2)c2c3n(c(-c4ccc(C)cc4)cn13)CCCC2 2227499 DDPIWFXYGIYDJV-UHFFFAOYSA-N 475.592 6.980 0 40 JKAB Cc1ccc([C@@]2(C)CC(C)(C)N(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1 2288332 RZSNTAHQKHGLGK-AREMUKBSSA-N 453.413 7.829 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccccn2)cc1 2365131 LOJBJTGPLBFZEL-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Br)cc2)s1 2414450 NUQBJWBCGUAJJB-INIZCTEOSA-N 488.750 5.119 0 40 JKAB CCc1cc2c(=O)n(CCc3ccccc3)c(SCC(=O)Nc3ccc(C)cc3)nc2s1 2637481 MQPDLCREQUAODL-UHFFFAOYSA-N 463.628 5.302 0 40 JKAB Cc1cc(C(=O)COc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(C)n1Cc1cccs1 2646724 VOMUIOUAWKAEAW-UHFFFAOYSA-N 461.461 5.602 0 40 JKAB COc1ccc(-c2cc(OC(=O)COc3ccc(Cl)cc3Cl)cc3sc(=O)oc23)cc1 2699538 KJVJHFGCFWRCFY-UHFFFAOYSA-N 477.321 5.821 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2C)n2ncnc2N3)cc1OC 2707191 ZMYJCBXNKNDYFE-UIOOFZCWSA-N 452.514 5.164 0 40 JKAB Cc1ccc(-n2nc3c(c2NC(=O)C2(c4ccc(Cl)cc4)CCCC2)CSC3)c(C)c1 3008387 OJVANYOMNBXVPO-UHFFFAOYSA-N 452.023 6.340 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)c1ccc(Br)cc1 3079020 CKOOTMBSRGIBAL-UHFFFAOYSA-N 454.143 5.237 0 40 JKAB COc1ccc(C(=O)C[C@@H](Nc2cccc(Br)c2)c2cccc(Br)c2)cc1 3211936 YOUINDNXKCTMBM-OAQYLSRUSA-N 489.207 6.646 0 40 JKAB O=C(c1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(Cl)cc1Cl)N1CCCc2ccccc21 3217006 ORVSMPAXNPMGJW-UHFFFAOYSA-N 495.815 6.041 0 40 JKAB Cc1c(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c(=O)n(-c2ccccc2)n1C 3243405 VDQDSODAFNRLKS-UHFFFAOYSA-N 466.777 5.912 0 40 JKAB CCCNc1sc(C(=O)c2cccc(Br)c2)c(N)c1C(=O)Nc1ccc(C)cc1C 3246141 NUEKWGFTRGYXID-UHFFFAOYSA-N 486.435 6.015 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(OC(F)(F)F)cc2)sc2c1CC[C@@H](C)C2 3338137 XJMQCYZRXZLXND-CHWSQXEVSA-N 499.507 5.132 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)COC(=O)c3cccc(N(C)C)c3)sc3c2CCCC3)cc1 3345936 KHEHRWNSMWGTAD-UHFFFAOYSA-N 476.598 5.028 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)N(Cc3ccccc3)c3nc4c(C(C)C)cccc4s3)CC2=O)cc1 3348560 AUZVPYHNKSIJFY-QFIPXVFZSA-N 483.637 6.314 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)c1ccc(OC(F)F)cc1 3378470 JHRUOBMOCHKVKU-VAWYXSNFSA-N 474.891 5.242 0 40 JKAB CCN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1)c1nc2c(C)cccc2s1 3421365 XPZQELOBTCTYMC-UHFFFAOYSA-N 495.626 5.105 0 40 JKAB O=C(Nc1ccccc1)c1ccc(COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 3441498 NMFKUESICROEMG-UHFFFAOYSA-N 492.962 7.165 0 40 JKAB Cc1cccc(NC(=O)[C@@H](CC(C)C)NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)n1 4762699 PNCXXHWTBIJTLN-ZSBIDBKNSA-N 459.634 5.641 0 40 JKAB CN(C)CCN(C)P12(Oc3ccccc3O1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2 5850759 QVCFMLYOBQQYEN-UHFFFAOYSA-N 486.119 6.165 0 40 JKAB CC(=O)n1cc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c2ccccc21 6074255 YTFJCXDJMNUCHX-AHWVRZQESA-N 459.908 6.336 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(N)n(-c3cccc(Br)c3)c3nc4ccccc4nc23)cc1 6150429 VFMJYCAVHKRVRN-UHFFFAOYSA-N 493.386 5.060 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6245295 GRHTWTVWXFTYJP-UHFFFAOYSA-N 475.545 5.104 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3n2)cc1 7060200 OMTGNPLWWNUOTD-UHFFFAOYSA-N 470.495 5.122 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)CSc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1 8601556 CKLDJXGVVFDCNK-UHFFFAOYSA-N 497.642 5.799 0 40 JKAB CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OCC 8606664 AKEZGSAYABSNKL-MHZLTWQESA-N 484.556 5.110 0 40 JKAB O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)c1 8694359 QSGJGDFFYTVWCI-UHFFFAOYSA-N 489.556 7.147 0 40 JKAB C[C@H](NC(=O)[C@@H](C)Sc1nnc(-c2sc3ccccc3c2Cl)o1)c1ccc(F)cc1 8705439 LUPJSFBYCRJDKC-NWDGAFQWSA-N 461.971 6.102 0 40 JKAB Cc1c(C)c(C(=O)NCCc2ccc(Cl)cc2)c(C)c(C)c1C(=O)NCCc1ccc(Cl)cc1 8815665 SNEXENGSLYBTCZ-UHFFFAOYSA-N 497.466 6.172 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1cccc2c(Br)cccc12 8831844 SMACUVFNGBHEMR-UHFFFAOYSA-N 473.395 7.440 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)c(F)c1F 8831972 JILIQBLQHRRSJL-UHFFFAOYSA-N 458.411 6.436 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@H](c3ccc(Cl)cc3Cl)C2)cc1F 8872929 OXQICGZIBSOJEU-QHCPKHFHSA-N 498.410 7.620 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)NCCc4c[nH]c5ccc(Cl)cc45)c(C)c3cc2c1C 8876970 QOMYETPVJGHCNU-UHFFFAOYSA-N 476.960 5.891 0 40 JKAB biogenic O=C(CN1CCN(c2ccccc2F)CC1)Nc1oc2ccccc2c(=O)c1-c1ccc(Cl)cc1 9130303 XIAWFXJXCRYXMO-UHFFFAOYSA-N 491.950 5.013 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCOc1ccc2ccccc2c1 9235218 QJBKPUDHILCBCQ-UHFFFAOYSA-N 454.957 6.729 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2)cc1Cl 9237208 HHZRNRXWTDELTI-RTWAWAEBSA-N 477.977 5.005 0 40 JKAB O=c1c2cc(Br)ccc2n(Cc2cccc(Cl)c2)c(=O)n1-c1cccc(Cl)c1 9287146 QNJTWIMSILAYRD-UHFFFAOYSA-N 476.157 5.270 0 40 JKAB Clc1ccc(-c2nnc(SCc3cccc(Br)c3)n2-c2ccc(Cl)cc2)cc1 9309470 NAPVXTIUASLVEJ-UHFFFAOYSA-N 491.241 7.296 0 40 JKAB CC(C)C(=O)Nc1ccc(Oc2ccc3ccc(Oc4ccc(NC(=O)C(C)C)cc4)cc3c2)cc1 9360543 DCNHPZCVNMINKS-UHFFFAOYSA-N 482.580 7.613 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F 9666037 YDFUHPXHYXYACE-UHFFFAOYSA-N 450.514 5.560 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2S[C@H](C(=O)NC2CC2)c2ccccc2)c1 9669443 APFBVOJSDURNEZ-VWLOTQADSA-N 454.599 5.279 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCCc1ccccc1)Nc1ccccc1 9805513 OUUMRGNLBRHQFW-QHCPKHFHSA-N 478.017 5.304 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1 9833587 AHCRSXFXFJVZEV-UHFFFAOYSA-N 496.938 5.231 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 9892188 QTNJCZRLOFLORS-UHFFFAOYSA-N 454.357 5.208 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc(Cl)cc1Cl 9906567 NWWZNQDOUDFLLM-UHFFFAOYSA-N 477.760 5.977 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(OCc3ccccc3C)cc2)n2ncnc2N1 9908199 QOQUEJCMZHVENA-VWLOTQADSA-N 485.975 5.747 0 40 JKAB CCCOC(=O)c1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1N1CCOCC1 9933580 AZEUTDBXDOSGNE-UHFFFAOYSA-N 493.412 5.864 0 40 JKAB COc1cc(/C=C/C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc(Cl)c1OCC(C)C 9987865 JDYOUTDXSIDJPT-MDZDMXLPSA-N 455.982 5.518 0 40 JKAB Cc1cc(Br)c(NC(=O)CN2CCC[C@@H]2c2ccccc2)c(Br)c1 10339677 GDUCHAFBRJATNH-QGZVFWFLSA-N 452.190 5.296 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccccc2O)c1C 12473847 VCDOGKILVUBGCP-UHFFFAOYSA-N 464.978 5.641 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 12476093 BGFNPFOEWNSAGL-NDEPHWFRSA-N 488.653 6.025 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(CCC1=CCCCC1)C(=O)Cc1cccs1 12476893 CHJNVRROWKUVBD-RUZDIDTESA-N 454.636 5.793 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1ccccc1F 12488915 VVGDDQNYMVJXST-DEOSSOPVSA-N 495.620 5.005 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCN3CC)C(=O)Nc3ccccc3Cl)cc2c1 12708905 FMXYUIXAENODJD-HXUWFJFHSA-N 483.012 5.099 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)NC[C@H](C)c2ccccc2)n1Cc1ccccc1 12788181 VREHGLDTHVXDCB-AZUAARDMSA-N 460.603 5.295 0 40 JKAB Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C)c(C)n1CCc1ccccc1 13112338 QIUYGJLSQAPMJQ-UHFFFAOYSA-N 450.633 5.103 0 40 JKAB C[C@@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)N[C@H]1CCCc2ccccc21 13120728 BXMDKIZCOMBPOH-ACJLOTCBSA-N 458.381 5.174 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3cc(Cl)ccc3Cl)n2C)c1C 13423950 ORIZCKDITOUZQN-UHFFFAOYSA-N 450.395 5.082 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 13497874 PPZYBLOZZSBCCO-MHZLTWQESA-N 494.632 5.657 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 13557264 OSICELXKXBAXNI-NPMXOYFQSA-N 483.948 5.182 0 40 JKAB COc1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1NC(=O)c1cccs1 13843211 DTEOCXRKESMZDC-UHFFFAOYSA-N 477.394 6.783 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@H](C)Oc1ccccc1Cl 13870817 PONREJDJBXODBD-LBPRGKRZSA-N 485.824 6.129 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 14153374 GPCFQUSIWSKAIJ-UHFFFAOYSA-N 482.671 5.384 0 40 JKAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(C2CC2)n1Cc1ccco1 14248855 RAIPBYURAYSILI-UHFFFAOYSA-N 482.993 5.461 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N3CC=C(c4ccccc4)CC3)n2Cc2ccco2)c1 14254354 HYIYZLRFADEQBL-UHFFFAOYSA-N 470.598 5.303 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3n2)cc1Cl 14278437 LPYAUAKUSQMIFJ-UHFFFAOYSA-N 490.991 6.148 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccccc1Br 15223274 WDPURLFLSKCDAC-UHFFFAOYSA-N 477.387 5.699 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccc(Cl)cc3)c(C(=O)Nc3cccnc3)n2)cc1 15835382 XSJDJUKBRRCCHC-UHFFFAOYSA-N 479.030 6.529 0 40 JKAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccn(Cc2ccc(Br)cc2)c1=O 15882905 APWYXWPISQYMGS-UHFFFAOYSA-N 469.232 5.069 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)cc1 15947134 SUGPTCPIEDWDQW-HMXCVIKNSA-N 493.390 6.319 0 40 JKAB CCc1cccc(C)c1Nc1nc2cc(OC)ccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 16162369 VCNFHJIATSQFFE-UHFFFAOYSA-N 482.993 5.707 0 40 JKAB COc1ccc(-c2nc(SC(=O)c3ccc(Br)cc3)c(Nc3ccccc3)s2)cc1 16217478 DZPHHKSKJJVSJA-UHFFFAOYSA-N 497.439 7.257 0 40 JKAB Clc1ccc([C@@H]2[C@H](c3ccccc3)N[C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 16478155 RWHGNXSPUOHXDW-CEUYOYMZSA-N 484.042 8.476 0 40 JKAB NS(=O)(=O)c1ccc(CCNCc2c(OCc3ccc(Cl)cc3)ccc3ccccc23)cc1 16525944 UPHXJCXGYQTKDO-UHFFFAOYSA-N 481.017 5.052 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OCC)cc4)nc3c2)cc1 16639202 HWDDWBWEJLDVFZ-UHFFFAOYSA-N 489.597 6.199 0 40 JKAB CCOC(=O)c1cccc(COC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)c1 16687911 NOPPQIFRAQLXFF-UHFFFAOYSA-N 490.353 6.198 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Oc3ccccc3)c2)N1C[C@H]1CCCO1 16751202 YZUBGPZIKZQFKK-PXDATVDWSA-N 453.494 5.310 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3cc(Cl)ccc3C)C2)nc2ccccc21 16776836 UCCPIFLOSFHMST-HXUWFJFHSA-N 490.003 5.996 0 40 JKAB O=C(C[C@H](c1ccc(Br)cc1)c1cccc2ccccc12)c1ccc(Br)cc1 16971013 XLBKDHSNCZGBIV-XMMPIXPASA-N 494.226 7.770 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2OCc2ccc(C)cc2)n2ncnc2N1 17086273 YMWXZWWYLKBFSV-RUZDIDTESA-N 451.530 5.093 0 40 JKAB O=C1[C@H](c2ccccc2)[C@@]2(c3ccccc3)C[C@@H](c3ccccc3Cl)Sc3ccccc3N12 17154356 AWZIGAYVRXOJKO-YCVJPRETSA-N 468.021 7.603 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 20241807 BWMWLDXPBHYCGK-UHFFFAOYSA-N 464.407 5.019 0 40 JKAB COc1ccc(OC)c2c1[C@@H](c1cccc(NC(=O)c3cccc(C)c3OC)c1)O[C@@H]1CCCC[C@H]21 20418295 ZVCZEKJNLGZTLU-WMEWVQGBSA-N 487.596 6.419 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20462353 PLGOIGDCDOAECK-RUZDIDTESA-N 450.604 5.075 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 20495176 MGIHSXIQYDOKIT-SANMLTNESA-N 480.630 5.184 0 40 JKAB O=C(c1cccc(F)c1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 21796476 PPZMNRMHDHYAQP-UHFFFAOYSA-N 495.533 5.328 0 40 JKAB C[C@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1Cl 21937206 YCGDMTZWSLNANX-AOMKIAJQSA-N 489.000 5.302 0 40 JKAB Cn1nnnc1SCCCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl 22109355 DIVQCRSVYPKAGY-UHFFFAOYSA-N 472.829 5.021 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1 22345508 AHMAJIUBORSTJX-VWLOTQADSA-N 499.032 5.128 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NS(=O)(=O)Cc3c(F)cccc3Cl)c2)cc1 22523904 WQRFCUGYNPKAFZ-UHFFFAOYSA-N 459.970 5.950 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4cccc(C)c4)c(C)c3-c3cccc(C)c3)n2)cc1 22532548 JTNCXRJTPBLERN-UHFFFAOYSA-N 451.595 7.264 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1C 22537501 DPLQXAQHYAGUDK-IBGZPJMESA-N 487.021 5.322 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3n2)cc1 22708941 UCVKQAVYGQEJCP-LFIBNONCSA-N 473.020 7.192 0 40 JKAB Cc1cc2oc(=O)cc(CSc3nnc([C@H](C)N(C)C)n3-c3ccc(F)cc3)c2cc1C 23483178 JOPFZLWFLULYRI-INIZCTEOSA-N 452.555 5.045 0 40 JKAB CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(Cc2csc(C)n2)o1 23889335 AQZZDFJTFDMXLP-UHFFFAOYSA-N 494.392 5.403 0 40 JKAB Cc1[nH]nc(-c2ccc(OCCN3CCN(c4cccc(Cl)c4)CC3)cc2O)c1-c1ccccc1 24986227 AKLCYOZJDJCCPQ-UHFFFAOYSA-N 489.019 5.612 0 40 JKAB CCOC(=O)Nc1c(-c2ccc(F)cc2)nc2c(Br)cc(Br)cn12 26964264 SKTNUSKPZAYOKX-UHFFFAOYSA-N 457.097 5.234 0 40 JKAB CC1(C)[C@@H](c2nc3s/c(=C/c4ccc(-c5ccccc5Cl)o4)c(=O)n3n2)[C@@H]1C=C(Cl)Cl 27024166 APSJIGFGOJKHMM-OJLVUORRSA-N 492.815 5.671 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 31158164 RWNHLTKFBKYDOJ-LHFSSXJCSA-N 488.709 5.177 0 40 JKAB endogenous,in-man Cc1ccc2[nH]c(C(=O)NCCCCOc3ccc(OCc4ccccc4)cc3)cc(=O)c2c1 31579426 YQDSACUETGYBBY-UHFFFAOYSA-N 456.542 5.005 0 40 JKAB C[C@@H](C(=O)Nc1ccccc1Cl)S(=O)(=O)Cc1cn(-c2ccccc2)nc1-c1ccccc1 32796883 GOQCFYWUWGWZKM-SFHVURJKSA-N 479.989 5.135 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(Cl)cc4)sc3c2)cc1 33000694 YEEQOMAIMKNCNA-UHFFFAOYSA-N 484.002 5.941 0 40 JKAB C[C@H](Oc1ccccc1)C(=O)NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12 33587182 HACSHAQTRXMJFI-KRWDZBQOSA-N 495.442 6.273 0 40 JKAB Cc1ccc(CN2CCC(C(=O)NCCSCc3c(Cl)cccc3Cl)CC2)cc1 39752363 WVPVHOGWUWHSGF-UHFFFAOYSA-N 451.463 5.563 0 40 JKAB Cc1ccc(-c2nc(N3CCN(CCc4ccncc4)CC3)c3oc(-c4ccccc4)nc3n2)cc1 41155315 LFWVQCUCAJKOEW-UHFFFAOYSA-N 476.584 5.020 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3ccccc3)n2-c2ccc(OC(F)(F)F)cc2)cc1 44087961 YWLCEVIILJFNAN-UHFFFAOYSA-N 499.514 6.177 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)cc1 46005308 SANSKLLGCAULPR-UHFFFAOYSA-N 452.583 6.404 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)ncn2)C1 49006758 NAZBHQDKBMKNQR-CHWSQXEVSA-N 458.937 5.362 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(NC(=O)c4ccco4)ccc3C)o2)cc1Cl 57315856 MXODZGMSZJDYQB-UHFFFAOYSA-N 493.972 6.189 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1 57335670 OXGPEBVNOWKSKI-UHFFFAOYSA-N 481.999 5.597 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)/C=C/c1ccc(-c2ccccc2)o1 57351122 HCKCEXHXPHFZJP-WYMLVPIESA-N 454.917 6.294 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccsc2c1=O 57425980 LOCGQKGZMBXKPQ-UHFFFAOYSA-N 455.527 5.254 0 40 JKAB C[C@H](c1nn(CN2CCC[C@H](C(F)(F)F)C2)c(=S)n1-c1ccccc1)N1CCCCC1 58166102 PTEZGPDMXWTNOZ-MSOLQXFVSA-N 453.578 5.182 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 67216634 QGDJTIRWHDJSHK-UHFFFAOYSA-N 471.991 5.148 0 40 JKAB CCOc1cc(C(=O)NCc2cccc(C(=O)N3CCCCC3)c2)cc(-c2ccccc2)c1OC 70012954 RLRKBAZXZFTRHE-UHFFFAOYSA-N 472.585 5.317 0 40 JKAB O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 71930971 DXLAPRUAMCYXFX-UHFFFAOYSA-N 471.944 5.280 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1OC(F)F)CN(Cc1ccccc1)C2 96399860 XFNKRZPCBRZYOL-ZHZULCJRSA-N 472.491 6.091 0 40 JKAB CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3cccc(C)c3C)[C@@]1(C)Oc1c(Cl)cc(Cl)cc12 100029653 HPZYSCSRCJYSQA-SPEDKVCISA-N 465.402 5.334 0 40 JKAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 100397509 HKHQXBVGOCUPMG-WYZVHXCHSA-N 490.559 5.138 0 40 JKAB COC(=O)c1ccc(C(=O)OC)c2c1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 100594946 STJNNWOWRJEFNG-ZIAGYGMSSA-N 464.943 5.018 0 40 JKAB in-vitro Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c(NC2CCCCC2)c2ccccc2oc1=O 101095270 JZBAPOJYZJUHAS-UHFFFAOYSA-N 477.948 6.407 0 40 JKAB COc1ccc([C@H]2CC3=Nc4onc(C)c4[C@H](c4cccc(OC)c4OC)C3=C(O)C2)cc1OC 102718960 YTYQXXYCAXHURX-FYSMJZIKSA-N 476.529 5.625 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C(=O)N1Cc1ccccc1Cl 106683293 CQZCFXFLLZZAQB-UUYOSTAYSA-N 488.367 6.948 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cccc(Cl)c1 108253444 YMPKCHQMNZZBNH-UHFFFAOYSA-N 469.349 5.894 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 108897427 FHQORNPWKGNRHM-GNDQFBHHSA-N 488.653 5.560 0 40 JKAB CC(C)c1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 113940252 XOAMVFGXYDONMP-UHFFFAOYSA-N 460.958 5.437 0 40 JKAB CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]23C)[C@@]2(C)CC[C@H](C(C)=O)C[C@H]12 118930846 ALCYIRMOMQRMQP-DZPSUSFASA-N 486.781 8.245 0 40 JKAB O=C(CCC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(OCc2ccccc2)cc1 199430160 IVDHIEPYQRPSBY-UHFFFAOYSA-N 466.537 6.415 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C1=O 205705868 YNWQGYOYEXSEMG-VXLYETTFSA-N 463.914 5.046 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 222772703 UVNKIHXGHIDJNT-RUZDIDTESA-N 499.438 5.375 0 40 JKAB Cc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222774410 DZGHFNWAZHMXTC-HSZRJFAPSA-N 456.630 5.849 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 222790641 PAUWKLBCJNBPTP-SANMLTNESA-N 499.001 5.573 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 223078032 PZKGHLQKUDFMOT-IRXDYDNUSA-N 451.007 5.044 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 223194177 YTRZMYBAZCAWRD-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(C)cc1 223255363 UVZSGBRUWVAEHZ-MUUNZHRXSA-N 472.629 5.239 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1C(C)C 223291145 JBSAOBLYPWXLJL-HXUWFJFHSA-N 480.630 5.443 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223394127 POPHTABOTHIHSS-MHZLTWQESA-N 491.075 6.584 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccccc1 223401063 PKMPZFZWPVOHSX-RPWUZVMVSA-N 480.420 6.821 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1C 223440676 HFTNUZXBPPUXMV-PIIWDFAUSA-N 493.072 6.530 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223481725 BSZOBIUNGFBTTA-MUUNZHRXSA-N 488.647 5.832 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1 223592288 FHQUEZQDWMXBRW-CUNXSJBXSA-N 493.047 5.582 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 223759175 WKSBFRPYUXCNDW-FQRUVTKNSA-N 497.010 5.413 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C(C)(C)C 223930218 GUXMUKPRYCVDAE-SFHVURJKSA-N 489.454 5.069 0 40 JKAB Cc1nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)c(Br)cc1Cl 224005676 XSHOKXPYLYNSEW-UHFFFAOYSA-N 470.839 6.134 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1Cl 224109694 MOLHFHLDFGRFFW-SANMLTNESA-N 497.466 6.011 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224257759 NVXYUHYMHCXKTQ-HHHXNRCGSA-N 456.630 5.401 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(OC)cc1 224352534 WYZVTPRKQSNVJJ-VWLOTQADSA-N 487.040 5.374 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 224385837 ONMGCIPFJYUTMP-CQSZACIVSA-N 490.258 6.032 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 224543667 DXJGOCBJBMCCCA-JOCHJYFZSA-N 489.454 5.024 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1COc1ccc(-c2ccccc2)cc1 224556236 IWOZAXJJNWCSJB-UHFFFAOYSA-N 483.564 6.601 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1CSc1ccc(Cl)cc1 224673763 MTPXIOXTOCAFOQ-UHFFFAOYSA-N 466.817 7.590 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 224736739 LJMGNUUQTZRKFD-QHCPKHFHSA-N 461.071 5.461 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 224760392 CQVMCIBBUXHRMK-IBGZPJMESA-N 459.055 5.439 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224808190 UKJVRBYKWZPRCU-FQEVSTJZSA-N 487.040 5.374 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224813235 SDFKHYJVJLUICV-MUUNZHRXSA-N 472.629 5.101 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224823144 UMHBVVYDPFZSHZ-UHFFFAOYSA-N 487.021 5.429 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 224865060 LKTRUYJIBWLYBS-INIZCTEOSA-N 481.851 6.056 0 40 JKAB COc1ccc(-c2cnc(CCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)o2)c(OC)c1 224868149 OQILGWYDQPRUAL-UHFFFAOYSA-N 455.725 5.890 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3cccc(OC)c3)o2)cc1 224904664 QIZHNTXLWGIYDL-UHFFFAOYSA-N 470.525 6.226 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224959249 XOPIBHRUUUOUEJ-GDLZYMKVSA-N 486.631 5.684 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 224960342 MFWXBIOSAQZLKT-UHFFFAOYSA-N 453.723 6.677 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224962404 QVWLRKBBPPUZAR-DEOSSOPVSA-N 459.030 5.121 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 225135346 WWWUEMZFNXOEDP-JOCHJYFZSA-N 465.034 5.354 0 40 JKAB Fc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC4CCCC4)cc3)o2)cc1 225379000 KCCGAWITCXOMRD-IZLXSDGUSA-N 499.611 6.979 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225390425 LJWMFMOGISGHDH-LJAQVGFWSA-N 486.631 5.766 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 225492995 DXCLHMNCJNTGPO-UHFFFAOYSA-N 464.631 5.954 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)c1 225652425 MTPKGVSTBYEMDX-RRPNLBNLSA-N 499.615 5.321 0 40 JKAB Cc1ccccc1CN(CC(=O)NCc1cccc2ccccc12)S(=O)(=O)c1ccc(Cl)cc1 226031935 DQDFGNIFJBVFMF-UHFFFAOYSA-N 493.028 5.309 0 40 JKAB COC(=O)c1ccc([C@@H]2Nc3ccc(I)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1 247809897 BWWHCJFQSJQSLV-CJBVTVNNSA-N 459.327 5.374 0 40 JKAB O=c1c(=Cc2ccc(-c3cccc(Br)c3)o2)sc2nc(-c3cccc(Cl)c3)nn12 254740546 AKNMTEUOMNCYOA-UHFFFAOYSA-N 484.762 5.042 0 40 JKAB Cc1cccc(Oc2nccnc2C2CCN(C(=O)C3(c4cccc(C)c4)CCOCC3)CC2)c1 257260204 LBUBBXNZXUNIJV-UHFFFAOYSA-N 471.601 5.340 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3C[C@@H]3O[C@]4(CC[C@H](C)CO4)[C@H](C)[C@@H]32)C1 257347593 LVRAKYNQYKVPIK-YJIDKJLQSA-N 458.683 6.365 0 40 JKAB COc1ccc(NC(=O)COc2ccc(CNc3ccc(Br)cc3)cc2Cl)cc1 408555784 IKJHONMTPLXFTP-UHFFFAOYSA-N 475.770 5.741 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1NC(=O)c1ccc(Cl)cc1Cl 408556914 FHRLIIITISAHNH-UHFFFAOYSA-N 497.425 5.777 0 40 JKAB Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC2CCCCC2)cc1 408595264 UQBGIXGSKCDPQV-IBGZPJMESA-N 458.624 5.135 0 40 JKAB CC(C)Oc1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 408616113 VYVONLJEWMHNES-UHFFFAOYSA-N 492.519 5.327 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)c2ccccc2)cc1 408630931 YECYHIKBUNUNCM-UHFFFAOYSA-N 472.566 5.621 0 40 JKAB Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)c2)c(C)c1 408677719 DZUUQLJEPQSGLU-NQHRYMMQSA-N 453.538 5.596 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccc(Cl)cc5)cc4)c3)C(=O)[C@H]2C1 408684820 PMRSWWZTNKNSTQ-RPBOFIJWSA-N 486.955 6.230 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccc2ccccc2c1 408811921 NAMIFLAVDYZOJD-UUYOSTAYSA-N 498.398 6.246 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl 408914497 QBONXEMKWAAROL-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)Cc2ccccc2Cl)cc1 409066816 WVJPBDYTFQVLDI-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccc(C)c(C)c2)cc1 409114690 PUFYTZBMLCAFCY-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409118320 PVRKDWBHFBEDTL-KEBDBYFISA-N 487.314 5.817 0 40 JKAB Cc1ccc(-c2cc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)c3ccccc3n2)cc1 409172490 JENFXNKOIAEFCB-SSEXGKCCSA-N 491.974 7.645 0 40 JKAB Cc1ccc(COc2ccc(CNc3ccc(Cl)c(Cl)c3)cc2Br)cc1 409194447 BZFXTLGRRZGQJD-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 409224143 IXTIIGRADGOZJR-MYYYXRDXSA-N 491.540 5.723 0 40 JKAB CCOc1cc(-c2nc(O)c3ccccc3n2)ccc1OCCOc1ccc(C(C)(C)C)cc1 409260493 QYCPCWWBTBXENE-UHFFFAOYSA-N 458.558 6.156 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(CSc2ccc(Cl)cc2)cc1 409272445 QIJDONMGFACBIN-UHFFFAOYSA-N 480.416 8.330 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)c1 409357813 KHFAHZQXWQUVSQ-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)c(C)c2)c(C)c1 409367265 OYTNBRUJIUYSOL-UHFFFAOYSA-N 464.631 5.101 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(Cc3cccc(OCCCn4ccnc4C)c3)CC2)c(C)c1 585273229 YMQWOMVAALGQLJ-LJAQVGFWSA-N 477.649 5.073 0 40 JKAB C[C@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2 604419654 SDJPUZPLUXBFJG-FZKKYMARSA-N 479.665 5.335 0 40 JKAB CCCN1CCCCN(C(=O)c2c(F)cccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562405 RVOFTRLNDKNCBT-VWNXMTODSA-N 470.560 5.443 0 40 JKAB O=C(CCCn1cccn1)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643569408 UEXPSUHEDWIVQU-UHFFFAOYSA-N 458.650 6.053 0 40 JKAB O=C1C[C@@H]2CCN(C(=O)Nc3cccc(Cl)c3)C[C@@H]2CCOc2ccc(-c3ccccc3)cc2N1 1534646916 WEXSZQQTUNBHQF-VXKWHMMOSA-N 490.003 6.288 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccc(C(C)(C)C)cc2)c(C(=O)O)c1 2037854340 WCECKWSXNNHMLY-UHFFFAOYSA-N 473.613 6.414 0 40 JKAB COC(=O)c1sc(NC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)c(C(=O)OC)c1C 668789 VIGYIQNJICRDGC-UHFFFAOYSA-N 490.537 5.106 0 40 JKAB CCOc1ccc(Br)cc1C(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1 693092 GGBSJYFIZRNQOB-UHFFFAOYSA-N 454.280 5.410 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 875062 RUMDHYADFSSNRC-UHFFFAOYSA-N 492.000 5.618 0 40 JKAB CC(C)(C)c1csc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)n1 928717 GALDRQWZPVFXDP-UHFFFAOYSA-N 461.616 5.690 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)NCc3ccccc3)cc2c1 1327418 QEVJPYZLRORCAL-UHFFFAOYSA-N 461.949 5.102 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1 1333813 FEMIKLRORKBRNM-HHHXNRCGSA-N 490.625 5.157 0 40 JKAB Cc1nc2cc(N3CCCCC3)c(NC(=O)CCc3ccccc3)cc2c(=O)n1Cc1ccccc1 1360558 ROIYWVCKQGXCPR-UHFFFAOYSA-N 480.612 5.315 0 40 JKAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1F 1383597 NWRKZDXDLYJRAQ-UHFFFAOYSA-N 486.874 5.332 0 40 JKAB CC(=O)c1ccc(NC(=S)Oc2cccc(C(=O)Nc3cccc(Br)c3)c2)cc1 1435561 YORSSVVHTZFAHO-UHFFFAOYSA-N 469.360 5.680 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccccc4Cl)ccc3c2=O)cc1 1772210 KRMBOAWWOMPHPE-UHFFFAOYSA-N 490.817 6.485 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2ccc(F)cc2)N1c1ccc(NC(=O)C(C)C)cc1 2177846 NOUCRVCHPITSRL-HHHXNRCGSA-N 458.537 5.657 0 40 JKAB COc1ccccc1[C@H]1N(c2ccc(Cl)cc2)N=C(C(C)=O)N1c1ccc(N2CCCCC2)cc1 2177916 QOZZYENYOQJTIH-MUUNZHRXSA-N 489.019 6.267 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccc(F)cc4)n12)C[C@@H](C(C)C)OC3 2250827 HIGWTNVZSZMNCN-HNNXBMFYSA-N 460.625 5.590 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3ccc(C)cc3)sc2c1 2342673 NZJNIGFXIXSUEN-QHCPKHFHSA-N 468.534 5.778 0 40 JKAB CCCSc1nc(SCc2ccccc2Cl)c2c3c(sc2n1)COC(C)(C)C3 2367037 FGMPRYGBSHJGRW-UHFFFAOYSA-N 451.082 6.990 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(C(F)(F)F)cc1 2509176 CWOZMFAUJWUHLO-UHFFFAOYSA-N 455.465 5.079 0 40 JKAB CC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)nc21 2745831 KIHSFNHJTPRHHN-UHFFFAOYSA-N 460.588 5.415 0 40 JKAB O=P(Oc1ccccc1)(Oc1ccccc1)O[C@@H](c1ccccc1)C(F)(F)C(F)(F)F 3203020 HQSXDXRUHQFBAG-IBGZPJMESA-N 458.319 7.208 0 40 JKAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2cccc(Cl)c2Cl)cc1 3221578 HCNOCKKFCPIDFI-NRFANRHFSA-N 475.397 5.056 0 40 JKAB CC(=O)c1sc(NC(=O)c2sc3c(c(-c4ccccc4)nn3-c3ccccc3)c2Cl)nc1C 3227745 IPDBZRMXMJCPDP-UHFFFAOYSA-N 493.013 6.627 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)Nc3ccc(F)cc3F)c12 3291047 WXRPGDIJSNHEEN-UHFFFAOYSA-N 498.489 5.470 0 40 JKAB CCOc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)c2ccc(F)c(F)c2)cc1 3364661 NQVRKZUVHPCICY-UHFFFAOYSA-N 471.554 5.572 0 40 JKAB COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1c(/C=C/c3ccc(Cl)cc3)ccc(=O)n1C2 5441165 VMHVZWIUFWWELQ-NTPJFSOPSA-N 475.976 5.332 0 40 JKAB biogenic,in-vitro O=C(Nc1ccc2ccccc2c1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6147284 JOHKMXMAQVYSSP-UHFFFAOYSA-N 481.371 5.655 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1 6280061 DWBGUCUQCNKAQA-UHFFFAOYSA-N 463.006 5.859 0 40 JKAB Cc1ccc(-n2c(CNc3cccc(Cl)c3)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 6280077 MVKHDBMYXFAALH-UHFFFAOYSA-N 498.439 6.225 0 40 JKAB COc1ccccc1-c1nc2c(c(SCc3cccc(Cl)c3)n1)Cc1c(CO)cnc(C)c1O2 8589172 OIVMRDMKVJBSOG-UHFFFAOYSA-N 492.000 5.990 0 40 JKAB C[C@@]12CC[C@@H]3c4cc(C=O)c(OCc5ccccc5)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OCc1ccccc1 8665532 OGJQIOIIMVVCNI-JWTZWPHNSA-N 480.648 7.520 0 40 JKAB Cc1cc(C)cc(OCCSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)c1 8673697 RRKRMXPZAQHGIO-UHFFFAOYSA-N 464.612 6.102 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(C)cc2)CC1=O 8755711 HTMXUFSXHLIFDC-LJQANCHMSA-N 475.976 5.606 0 40 JKAB O=C(NCc1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1)c1cccc(F)c1 8792287 UGZCIJCCYSKIDC-UHFFFAOYSA-N 497.393 5.391 0 40 JKAB Cc1cc(C)c2nc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)sc2c1 8831105 QWQXAEUBWCWQRM-UHFFFAOYSA-N 454.802 5.456 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(-c2ccc(Cl)cc2Cl)o1 8832885 JXZDJPHEHGGCQY-UHFFFAOYSA-N 494.614 7.340 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)c1 8832910 VRNLTSZZMHVJED-UHFFFAOYSA-N 495.604 5.953 0 40 JKAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccc(F)cc2)cc1 8869749 VPYCWINMPFPHAZ-XMMPIXPASA-N 491.588 5.146 0 40 JKAB C[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc5c6c(cccc46)C(=O)N5C)c4ccccc43)c2C1 8871878 IKVXXYCCPFDVBD-INIZCTEOSA-N 496.588 6.255 0 40 JKAB CCc1cc(I)ccc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8900729 RNNKOIMWWHISLC-UHFFFAOYSA-N 486.136 6.673 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)cc1 9194478 UYHUUNDIVLRDSI-UHFFFAOYSA-N 457.869 5.984 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2F)cc1Cl 9237194 BGLLCXALZHMSMI-LEWJYISDSA-N 495.967 5.144 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)s1)Nc1ccccc1F 9365889 UKPNNNFDXRZDPH-UHFFFAOYSA-N 464.547 5.327 0 40 JKAB COc1cc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2ccc(C)cc2C)cc(OC)c1OC 9374675 LPNGELIQXMPBOU-UHFFFAOYSA-N 486.568 5.326 0 40 JKAB CCOc1ccc(N(Cc2cc3cc(OC)ccc3nc2O)C(=O)c2cccc(Cl)c2)cc1 9431105 VICLJVBMLIAJQL-UHFFFAOYSA-N 462.933 5.848 0 40 JKAB CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3C[C@H](C)C[C@@H](C)C3)cc21 9435470 ACQTVOUDDQQPMW-RTBURBONSA-N 484.637 5.483 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccccc1 9465172 TZURQVTVCAIIJJ-UHFFFAOYSA-N 483.597 5.187 0 40 JKAB CCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(OC)c(OC)c1 9471658 OTZYLBSOGFFRID-NLGDKJDOSA-N 454.507 5.521 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1nc2ccccc2c(=O)[nH]1 9515695 YLCRFRACTXOQQP-OAHLLOKOSA-N 451.621 5.525 0 40 JKAB Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C(C)C)cc4)cs3)cc2)no1 9601661 CTANDKATJXMQMB-UHFFFAOYSA-N 454.577 5.774 0 40 JKAB O=C(NC1CC1)[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)c1ccccc1 9670941 NJTOZLUYXROEJL-OAQYLSRUSA-N 496.423 5.748 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccnn2C2CCCC2)n1-c1ccccc1 9672671 PUMCCNKEHVMMFZ-UHFFFAOYSA-N 488.617 5.197 0 40 JKAB Cc1ccc(-c2nc(-c3ccc(Br)cc3)[nH]c2SCC(=O)NC[C@H]2CCCO2)cc1 9674095 IFIASGPPZQFRBI-LJQANCHMSA-N 486.435 5.202 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CCC(C)C 9751330 ILHSPFJLPMJORY-UHFFFAOYSA-N 469.994 5.881 0 40 JKAB O=c1c2cc(-c3ccccc3)sc2ncn1Cc1cc(F)cc2c1O[C@H](c1ccsc1)OC2 9813665 FPAZZWCNVRNBLM-RUZDIDTESA-N 476.554 5.982 0 40 JKAB C[C@H](Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)c1cccc(Cl)c1 9947082 WQKSWHPIXQNBAC-INIZCTEOSA-N 474.973 5.109 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(C)cc1 9983562 XBBZCLFEFNQSIB-UHFFFAOYSA-N 486.641 6.107 0 40 JKAB Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c(C)c1 10692648 AWLNYODMYPTJNQ-UHFFFAOYSA-N 469.434 5.099 0 40 JKAB O=c1c2c(nc(SCc3ccccc3F)n1-c1ccc(OC(F)(F)F)cc1)CCS2 12140611 IITTYDQZPYJVSK-UHFFFAOYSA-N 454.470 5.211 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2F)n1-c1ccccc1 12634773 FUEHBZSYTHDNJC-AWEZNQCLSA-N 456.930 5.748 0 40 JKAB CC1(C)C[C@]2(C[C@H](c3ccccc3Cl)c3cc(Cl)c(OC(=O)C4CC4)cc3O2)NC(=S)N1 12635330 BRCMTJVECMCAKS-VOIUYBSRSA-N 491.440 5.566 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N(C)Cc3cccc(Cl)c3Cl)CC2)c2ccccc12 12804221 YGULMVFLWNYOSH-UHFFFAOYSA-N 485.411 5.666 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)C(C)(C)CC(C)(C)C)cc3N2)cc1 12846920 GSWKVEIUKGZVDY-PKOBYXMFSA-N 466.548 5.839 0 40 JKAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1 13012804 WIGRMUUFQCVGPX-UHFFFAOYSA-N 453.420 5.006 0 40 JKAB Cc1sc2nc(S[C@@H](C)C(=O)NC3CCCCCC3)[nH]c(=O)c2c1-c1ccc(F)cc1 13013073 AFPDYBJCMXVPAM-AWEZNQCLSA-N 459.612 5.419 0 40 JKAB COC(=O)[C@H](Sc1nnc(Cc2cccs2)n1CCc1ccccc1)c1ccc(F)cc1 13022268 OCXGIGAMVPFFOP-JOCHJYFZSA-N 467.591 5.319 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCN(Cc4nc5ccccc5s4)CC3)c3ccccc3n2)cc1 13059713 HAOKHTMACYHRDU-UHFFFAOYSA-N 478.621 5.778 0 40 JKAB CN(Cc1ccc(Cl)cc1)Cn1nc(-c2ccc3c(c2)OCO3)n(-c2ccccc2)c1=S 13069592 IERPMSCTCDMFDZ-UHFFFAOYSA-N 464.978 5.542 0 40 JKAB O[C@]1(c2ccc(OC(F)F)cc2)C[N+](c2ccc(Br)cc2)=C2CCc3ccccc3N21 13300946 PQXUZMYQNNTLBO-DEOSSOPVSA-N 486.336 5.405 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499465 LAHJDPHKJHAOHI-AREMUKBSSA-N 476.669 5.923 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 13499637 BUKMRVFRIMUBJY-AREMUKBSSA-N 490.696 6.313 0 40 JKAB O=C(COc1ccc(Br)cc1)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl 14277750 UTHVANJDYOQYBY-UHFFFAOYSA-N 492.156 6.582 0 40 JKAB COc1ccc(C(=O)c2oc3cc(NC(=O)c4ccccc4Br)ccc3c2C)cc1 15729418 HAJKUBMFQJPHQO-UHFFFAOYSA-N 464.315 5.996 0 40 JKAB biogenic Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 16044325 IVFPIFFSXXLQNH-ONDLXZPQSA-N 496.051 5.171 0 40 JKAB COc1cc(CNCCc2ccccc2F)cc(Br)c1OCc1ccc(Cl)cc1 16195453 PURJQOALMOVUKT-UHFFFAOYSA-N 478.789 6.162 0 40 JKAB Cc1cc(C)c(NC(=S)Nc2ccc(Cl)cc2)c(C)c1NC(=S)Nc1ccc(Cl)cc1 16267698 ORBCIQFRSNMGJE-UHFFFAOYSA-N 489.497 7.536 0 40 JKAB COc1cccc(NC(=O)Cn2nc(CSc3ccc(C)cc3)n(-c3ccccc3)c2=S)c1 16769347 WZJLOGVCQDYWJJ-UHFFFAOYSA-N 476.627 5.651 0 40 JKAB COc1cccc(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccc(C)cc2)c1 16844472 KDAHWCKHSWAWKX-UHFFFAOYSA-N 487.606 5.347 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)n2)c(C)c1 16994350 SKYQRTZRILNZFC-HDICACEKSA-N 497.686 5.654 0 40 JKAB C[C@H](Sc1nnc2sc3ccccc3n12)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 18331914 QLILJTKPDYGPBZ-JTQLQIEISA-N 451.558 5.355 0 40 JKAB COc1ccc([C@@H]2N[C@@H](c3ccc(OC)cc3)[C@@H](c3ccccc3)C(=O)[C@@H]2c2ccccc2)cc1 19773974 VSSKKPICNJFIMN-XAZDILKDSA-N 463.577 6.226 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4=O)cc3)ccc2Cl)c1 20110864 JFOWILPLTSCDSR-UHFFFAOYSA-N 498.004 5.137 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448551 XBDFIMOPMJKHBG-OAHLLOKOSA-N 475.397 5.694 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC 20459489 HCAQEXNTUAWARP-UHFFFAOYSA-N 468.575 5.054 0 40 JKAB COc1ccc(CCNc2cc(C)nc3c(-c4ccc(Cl)cc4)c(C(F)(F)F)nn23)cc1OC 21150387 HCNCSVGEYQKMOY-UHFFFAOYSA-N 490.913 6.049 0 40 JKAB O=C(Nc1c(C(=O)N2CCN(c3ccccc3)CC2)[nH]c2ccccc12)c1ccc(Cl)cc1 21361853 QBVNZPHRPPGMDF-UHFFFAOYSA-N 458.949 5.036 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O[C@@H](C)CC45CC6CC(CC(C6)C4)C5)c3n2)cc1 21789117 BGUAJXSGUIINID-AWYKWWOESA-N 497.561 6.875 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)cc2s1 22578884 QULNUJQWUGUAHC-UHFFFAOYSA-N 467.403 5.469 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc([C@@H](C)CC)cc4)cc3n2)cc1 22706890 JTJYWAKURZSQTI-FQEVSTJZSA-N 470.617 6.603 0 40 JKAB Cc1c(O)ccc2c(CSc3nnc(-c4c[nH]c5ccccc45)n3C[C@@H]3CCCO3)cc(=O)oc12 23893472 PZBDNLZZGKKOJY-KRWDZBQOSA-N 488.569 5.018 0 40 JKAB Cc1ccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 26841159 JXIQLRFOCSYHRF-OAQYLSRUSA-N 468.340 5.298 0 40 JKAB Cc1c(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)oc2ccc(Cl)cc12 27663022 WDYXHVDHVBJXPZ-AWEZNQCLSA-N 458.967 5.106 0 40 JKAB CC(C)COc1cccc(C(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)c1 32674329 YAOMCSMYFISLJX-UHFFFAOYSA-N 474.479 5.614 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325654 MCWPPVFURLTGBP-QFIPXVFZSA-N 487.581 5.263 0 40 JKAB O=C(O)c1cccc(Cn2cc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 33596408 QTCNHZQLJYOVEN-LPYMAVHISA-N 471.900 5.139 0 40 JKAB Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2ccccc2Cl)cc1 34795165 ILYMTLVEFUJVTP-UHFFFAOYSA-N 493.032 6.156 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)c(Cl)c1 41089715 SZVHBMHZRHAMTE-UHFFFAOYSA-N 454.939 5.494 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 44841793 XKWBCBVVYKYFIV-MHZLTWQESA-N 488.609 6.054 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641681 CMWPBUMZFNMBGS-SANMLTNESA-N 470.621 5.400 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12 59433418 FPXNLDSZEASPEI-VUUXHMSQSA-N 458.355 5.410 0 40 JKAB COc1ccc(NC(=O)Nc2ccc(Cn3cnc(-c4nc(-c5ccc(C)cc5)no4)c3)cc2)cc1 64860060 PEMYWISPZMDMIC-UHFFFAOYSA-N 480.528 5.609 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)Nc1ccc(F)cc1Cl 67689923 KSXUMNDJEKPSAL-UHFFFAOYSA-N 477.945 5.169 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(N(C(=O)OC(C)(C)C)C3CCCC3)nc2)cc1 72215572 RTBBRWVXFYJRPE-QHCPKHFHSA-N 485.650 5.600 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1ccc(-c2ccccc2Br)o1 72229932 GEZJEHQSWUJJEO-HSZRJFAPSA-N 482.761 6.697 0 40 JKAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OCC(C)C)cc2)cc1 96113940 JDFOGHBNUNXQER-SQHAQQRYSA-N 485.536 5.368 0 40 JKAB biogenic COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3sc(C(=O)c4ccccc4)c(N)c32)cc1 102569282 TWGAKDHCPSZZOW-FQEVSTJZSA-N 458.583 6.420 0 40 JKAB O=C(OCc1ccccc1)N1[C@H]2C=CC=C[C@H]1[C@H]1C=CC=C[C@@H]2N1C(=O)OCc1ccccc1 104277429 FVXYXCZIDAKIBI-ASDGIDEWSA-N 454.526 5.004 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)O[C@@H](C)C(=O)c5c(C)[nH]c6ccccc56)(C4)C2)C3)cc1C 104348186 SESGWDIGRQIZBS-QBMHCLNZSA-N 469.625 6.746 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1O[C@@H](C)CC 215106844 OLUFOMLBSSDEDO-FVUPAENESA-N 463.958 6.292 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 222564590 MTPSMHDHVGQQTO-RCZVLFRGSA-N 454.680 5.301 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 222600656 CUXCOHBYUXCDIU-JOCHJYFZSA-N 481.489 6.198 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 222752144 KZUPWZVGTAHLMH-FQEVSTJZSA-N 490.258 6.175 0 40 JKAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 222895966 CTJYTGMBEKONNQ-VQTJNVASSA-N 460.372 5.626 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 222916365 AUMKWOFIQSONDR-QGZVFWFLSA-N 473.375 5.409 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 222938204 SQEAMJSUVMYOFQ-HNNXBMFYSA-N 469.840 5.911 0 40 JKAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223072994 QBVNTADGJOYQAE-HHHXNRCGSA-N 477.048 5.829 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 223374636 AUIYYFVIYCLVFY-SFHVURJKSA-N 465.421 5.323 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223392699 YDFJQFQFRCTUCA-OAQYLSRUSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223447866 QXIKKAMVOXVPTE-FQEVSTJZSA-N 453.385 5.397 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 223626141 YGVDUFRFTISKQH-QHCPKHFHSA-N 491.097 5.943 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223749294 OOKJSUMVIBZNBO-FTJBHMTQSA-N 469.614 5.129 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 223845825 RHVZGZIJXVMPDC-OAHLLOKOSA-N 471.425 5.309 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1cccc(Cl)c1 224146617 YUQORTLGTGKYAO-UHFFFAOYSA-N 464.718 6.082 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224216974 OWTKMVTWGBZHSA-NDEPHWFRSA-N 486.656 5.491 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)cc1 224281064 AJYFSLLPTHGKBD-RRPNLBNLSA-N 469.610 6.534 0 40 JKAB CC[C@H](C(=O)Nc1ccc2c(c1)oc1ccccc12)N(c1cccc(Cl)c1)S(C)(=O)=O 224301614 JTKRZXRLMVSSEW-HXUWFJFHSA-N 456.951 5.423 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1C 224373278 QJXOWARYJLCJLL-GOSISDBHSA-N 465.421 5.179 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 224390814 STNXJBXSRHNATC-NRFANRHFSA-N 451.007 5.295 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(Cl)cc1 224591086 XLHIJFSFMWUBNK-VWLOTQADSA-N 487.040 5.374 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1Cc1ccccc1 224600866 ACOHBFQBRVNEGZ-UIOOFZCWSA-N 454.599 5.431 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224628081 OJJFIDBBWAJHCX-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 224695626 LURVBYSFNSJIJN-JOCHJYFZSA-N 465.034 5.292 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224790465 YPXKLTSEGYZWBK-UHFFFAOYSA-N 493.412 5.383 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1CN(C)S(=O)(=O)c1ccccc1 224813211 GHXXIHBMHSCCOO-UHFFFAOYSA-N 492.519 5.177 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c(C)c1 224873297 IKBHNHJHOWUBQD-SANMLTNESA-N 493.047 5.500 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c(C)c1 224928726 WESCTVOANDYYFG-AREMUKBSSA-N 493.047 5.500 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N[C@@H](C)c3ccc(Cl)cc3)o2)c(OC)c1 224938739 KWEUYNKKOCNJLM-INIZCTEOSA-N 462.933 6.170 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br 225039006 VFPGLRKMHCTSTN-DLBZAZTESA-N 495.845 5.122 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)cc1Cl 225122919 ADBWQODENATXGE-DHIUTWEWSA-N 482.053 5.889 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)cc1NC(C)=O 225324321 TWTXSZVSQYFRIH-CLJLJLNGSA-N 489.645 5.532 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 225399243 WKEFLICBSKZTEN-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 225694483 CNXRHYPBGLJFJR-PGRDOPGGSA-N 479.448 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(OC)cc1 225696376 ADOQBKMUQHFZCC-AOMKIAJQSA-N 481.420 5.103 0 40 JKAB O=C(NCCNc1ccnc2cc(Cl)ccc12)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 225911017 KXAHTNXBMIFQAV-INIZCTEOSA-N 491.850 5.635 0 40 JKAB COc1ccc([C@@H]2C[C@H](NC(C)=O)[C@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c32)cc1OC 230112180 CHSGFRVZGJDKHM-KJOQGJGQSA-N 474.988 6.011 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500635 ZXABNPZDTYUJKL-ILBGXUMGSA-N 478.641 5.263 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(Br)ccc1OC21CCN(C(=O)OC(C)(C)C)CC1 257247353 IYPLVADIVXWBDQ-BJZITVGISA-N 452.389 5.467 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408556266 JHXXJKLOZNRBCJ-UHFFFAOYSA-N 493.818 6.984 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Oc3ccccc3OC)cc2)cc1OC 408558331 SZHRLWBNECEVSR-UHFFFAOYSA-N 486.362 6.300 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccccc4)cc3)CC2)c1C 408562922 GUCOMGXCMNCPCQ-LJAQVGFWSA-N 485.653 5.040 0 40 JKAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 408573366 CVIZPBXRKBXBMG-UHFFFAOYSA-N 469.006 5.651 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)Nc1ccccc1 408580453 QTBPFQFZZPZASS-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408582929 GDJTUKYZFSONES-AREMUKBSSA-N 484.621 5.146 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1NC(=O)c1ccccc1 408592949 LBPLAPKLOXVYHO-UHFFFAOYSA-N 498.910 5.811 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 408628123 UNLOIJYZVLRRLL-UHFFFAOYSA-N 494.613 5.622 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4C)C3)cc2)c1 408642062 NNMYMBJUNMZSQH-FQEVSTJZSA-N 477.004 6.864 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccccc3C)cc2)cc1C 408646912 RFOSUJKBZVSMMS-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1C(=O)N1CCCCCC1 408693375 QVPCWONTHWTJKL-UHFFFAOYSA-N 480.586 5.305 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cccc(Cl)c3C)n2)c1 408696974 CXOQAWRKRWWZIN-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(Cl)cc2)c1 408697583 IFAIQEONZYTHLJ-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2cccc(Cl)c2)cc1Cl 408697644 KJZUCWUYMFYJAL-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2cccc(OCC(=O)O)c2)C1=O 408817523 VTPMLNSXVATPCE-SSMAJGOSSA-N 451.568 5.204 0 40 JKAB Cc1ccc(C2=N/C(=C/c3ccccc3OC(=O)c3sc4ccccc4c3Cl)C(=O)O2)cc1 408843004 LCAKCQGCZMOTQF-XMHGGMMESA-N 473.937 6.427 0 40 JKAB CC(C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)C1=O 409023027 BEICSVLSKUEKPI-RQZCQDPDSA-N 484.774 6.265 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409028138 HTNNVZYRWPOQEE-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 409054289 IUYIRFBOKYWSGX-NHDPSOOVSA-N 459.398 6.833 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccccc2Cl)cc1 409120921 UOGGSBUZMADVPC-UHFFFAOYSA-N 491.012 6.149 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(Cc3ccccc3Cl)c12 409122753 BGCVBGABAPLSMU-IWIPYMOSSA-N 472.997 7.146 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O)Nc1ccc(F)c(Cl)c1 409219754 PXLFVKKEEUVAAS-WQRHYEAKSA-N 488.949 5.898 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O)Nc1ccc(F)c(Cl)c1 409223085 GHGCCTBUEAHBAM-GIDUJCDVSA-N 487.709 5.056 0 40 JKAB Cn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1Cl 409357676 CBPQHYGHWPYHQT-UHFFFAOYSA-N 487.865 5.940 0 40 JKAB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)cc1Cl 409363897 UVCOFXFRLXJBCH-UHFFFAOYSA-N 476.216 5.651 0 40 JKAB Cc1cc2nc3s/c(=C\c4cn(Cc5ccc6ccccc6c5)c5ccccc45)c(=O)n3c2cc1C 409394014 UJNQKFMJMSAZHS-MWLSYYOVSA-N 485.612 6.230 0 40 JKAB COc1ccc(OCc2ccccc2)c(-c2ccc(C(=O)O)c(Cc3ccc(F)cc3Cl)n2)c1 585265298 IFABNUYGMTYZMT-UHFFFAOYSA-N 477.919 6.418 0 40 JKAB Cc1ccc(C(C)C)c2c1[C@H]1O[C@@H](COc3ccc(C(C)C)cc3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 585265508 GMFHTHPZKKYPQE-HKQJZWTQSA-N 466.618 6.639 0 40 JKAB CC(C)[C@@H]1C[C@H](c2cccc(Cl)c2)CO[C@H]1c1cccc(OCC(=O)N2CCOCC2)c1 585292337 HNBUCFTXNYMGFA-CVJWPJSTSA-N 457.998 5.095 0 40 JKAB Cc1ccccc1CC(=O)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643589399 XCRYZMHAQZDQEP-WUFINQPMSA-N 453.630 5.415 0 40 JKAB CO[C@H]1O[C@H]([C@H](OC)c2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)[C@@]1(C)O 1569972012 DADADTZLOMPWAD-SSSFQFABSA-N 496.214 5.695 0 40 JKAB Cc1cc2cc(CN(Cc3ccccc3)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1Cl 931555 HRFJKULZVOAWGH-UHFFFAOYSA-N 462.018 5.567 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccccc1 1331568 CCRXMHKHPVTIDZ-SANMLTNESA-N 458.558 5.521 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)c1 1377257 HXKKPMPDLVCPGZ-CYBMUJFWSA-N 469.632 5.442 0 40 JKAB COc1cccc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4Br)coc3c2)c1 1448047 MMAHWHYNQCCISU-UHFFFAOYSA-N 467.271 5.576 0 40 JKAB biogenic CCCCCCc1cc2c3c(c(=O)oc2cc1OC(=O)[C@H](C)NC(=O)OC(C)(C)C)CCC3 2097810 KEYVZJADIJPFNV-INIZCTEOSA-N 457.567 5.223 0 40 JKAB biogenic O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)o2)cc1Cl 2169708 FKEIATYBXDMVSM-GRSHGNNSSA-N 457.866 5.674 0 40 JKAB COc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1O 2212466 HWDFBPNLLXQWBJ-UHFFFAOYSA-N 484.339 6.118 0 40 JKAB biogenic CCN(CC)c1ccc(-n2c(N)c(C(=O)OCc3ccccc3)c3nc4ccccc4nc32)cc1 2264663 HUCVUOOHVFTIGI-UHFFFAOYSA-N 465.557 5.359 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 2267193 STHYFDLULSWXNO-UHFFFAOYSA-N 451.469 7.067 0 40 JKAB CCOc1ccc(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 2303656 HGQUVKYMGFRBHK-UHFFFAOYSA-N 464.949 5.211 0 40 JKAB O=C1[C@H]2C(c3ccccc3)(c3ccccc3)[C@@]2(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 2314337 WYCOMKQAUHNHKB-ABYGYWHVSA-N 484.382 6.421 0 40 JKAB CCCCCn1c(NC(=O)CC)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 2326637 ICOPGBIXTGLWLU-UHFFFAOYSA-N 464.591 5.264 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccccc1 2347457 NJWIGQJRQUIURF-UHFFFAOYSA-N 468.941 5.466 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(F)cc1)N(c1nc2ccc(F)cc2s1)C3=O 2349824 SHGRPMXBNXHWKZ-NRFANRHFSA-N 460.461 5.739 0 40 JKAB c1ccc(CCSc2nnc3c4c5c(sc4nc(SCc4ccccc4)n23)CCC5)cc1 2392069 BUJKIZHQYXZEOL-UHFFFAOYSA-N 474.680 6.455 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Br)cc1)N(Cc1ccco1)C3=O 2416715 AWDZEECXJMKKQW-FQEVSTJZSA-N 450.288 5.202 0 40 JKAB Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)sc21 2428652 UJVPRKHYDIAEAE-UHFFFAOYSA-N 484.547 5.685 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl 2447429 JDTFUMOWPQWHBB-UHFFFAOYSA-N 495.844 6.687 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(F)c3)n2-c2ccc(Cl)cc2)c1 2450100 ICNSOLZGDWLIPT-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB C[C@@H](OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)N[C@H]1CCCc2ccccc21 2640903 DDBDNGJHOPGVAO-CJAUYULYSA-N 484.983 6.294 0 40 JKAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cc3oc4ccccc4c3cc2OC)C(C)C)c1 2651302 LPXDXKBSSLFAFF-VWLOTQADSA-N 476.529 5.005 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccc(F)cc3c2=O)cc1 2690806 XHMMSIURTAVQFE-UHFFFAOYSA-N 462.908 5.226 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)NCc1ccc(F)cc1 2720932 JDMYBQDMQXNGNH-UHFFFAOYSA-N 492.963 5.068 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CC[C@H](C(C)(C)C)C2 2742053 DURKQWVLGSUJOT-IBGZPJMESA-N 498.648 7.153 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc(COc3ccc4c(c3)CCC4)c2)sc(C(C)=O)c1C 2754748 MTKWAGRAIQYKGP-UHFFFAOYSA-N 477.582 5.756 0 40 JKAB FC(F)[C@@H]1C[C@@H](c2ccccc2)Nc2c(-c3nc4c5c6c(sc5ncn4n3)CCC6)cnn21 2786770 QSQHUNHVGVKJON-HOTGVXAUSA-N 463.517 5.054 0 40 JKAB COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(C(C)(C)C)cc1 2889713 YAQBTUKYFUQWGW-UHFFFAOYSA-N 472.404 6.514 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1ccc(OC(=O)c2ccccc2F)cc1 2976778 RCRGLQQEACLXGF-DEDYPNTBSA-N 466.262 5.152 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4)cc3N2)cc1 3010948 DEUFHRABMJAOHA-SJLPKXTDSA-N 450.848 5.458 0 40 JKAB O=P(Oc1ccccc1)(Oc1ccccc1)O[C@H](c1ccccc1)C(Cl)(Cl)Cl 3018582 JGCGJYPPBSJYHW-LJQANCHMSA-N 457.677 7.381 0 40 JKAB COCCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2sc3c(c2c1=O)CCCC3 3220422 XQRHGKPXZOTFDD-UHFFFAOYSA-N 498.457 5.021 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)cc12 3237745 MMARMJHRPSANCC-NBHGPNQESA-N 454.592 5.556 0 40 JKAB CCOc1ccc(Nc2nnc(SCC(=O)Nc3ncc(Cl)cc3Cl)s2)cc1 3252962 LRYWEWHNGBOWRI-UHFFFAOYSA-N 456.380 5.113 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2cccc(Cl)c2)c1 3289015 UFPFCHTWCHUTDS-UHFFFAOYSA-N 477.033 6.552 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nnc2-c2ccccc2Cl)cc1 3337805 JOBREEYKDFUOEM-UHFFFAOYSA-N 478.061 7.576 0 40 JKAB CCCOc1ccc(/C=C/C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1OCC 3356913 PHHQXXVROCBGBE-UXBLZVDNSA-N 472.301 6.307 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c2ccccc21 3360291 JCMLVMOIYNCIPU-MHZLTWQESA-N 482.580 5.509 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3ccc4[nH]c5c(c4c3)CCCC5)c2C)cc1 3362208 XALFADHRBOUVLD-UHFFFAOYSA-N 484.596 5.756 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)ccc1OCCC(C)C 3643691 XTJLMUGDUVSMDQ-JOCHJYFZSA-N 491.569 5.136 0 40 JKAB O=C1/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)NC(=S)N1C1CCCCC1 3667665 WBEIRZFRNLGYBP-MOSHPQCFSA-N 489.410 5.558 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc(-n2cccc2)cc1 4124740 LVEFOICJGWIJCL-HHHXNRCGSA-N 491.374 5.792 0 40 JKAB COc1ccc(-c2cc(=O)c3c4c(ccc3o2)OCN(c2cccc(C(F)(F)F)c2)C4)cc1 6144407 RDIHPAIDXCIZIO-UHFFFAOYSA-N 453.416 5.844 0 40 JKAB Cc1c(CCC(=O)NCC(C)(C)CN(C)C)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 8765494 ARADPMPKDKKVRS-UHFFFAOYSA-N 460.574 5.151 0 40 JKAB biogenic Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)nc1-c1ccccc1 8766989 YJSPONCHMCGWNO-UHFFFAOYSA-N 469.632 5.324 0 40 JKAB CCc1c(-c2ccc(-c3ccccc3Cl)o2)nc2ccc(Br)cc2c1C(=O)O 8819031 IACGXTWUVPIFLT-UHFFFAOYSA-N 456.723 6.838 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccccc3)CC2=O)cc1 8828194 CUQKREBPFVNUCO-NRFANRHFSA-N 455.558 5.425 0 40 JKAB O=C(CSc1nc2ccccc2s1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 8830473 PLBGSWLFKPTZDC-GOSISDBHSA-N 453.589 5.967 0 40 JKAB aggregator COc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)c3)nc2c1 8835371 HFUOJECKPATKHU-UHFFFAOYSA-N 475.570 5.665 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)cc1 8835455 NJJWWQWAIFUZQB-UHFFFAOYSA-N 479.561 6.297 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)n1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O 8895514 QHKQHHIYRGPLCQ-MRXNPFEDSA-N 478.017 6.165 0 40 JKAB COC(=O)c1ccc(Oc2c(-c3ccc(OCc4ccc(Cl)cc4)cc3O)n[nH]c2C)cc1 9130754 FCASQRDPFFICPO-UHFFFAOYSA-N 464.905 5.902 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)ccc3o2)cc1 9189837 HMXAFJZRIANVNF-UHFFFAOYSA-N 459.615 6.223 0 40 JKAB Cc1c(CCC(=O)NCc2ccccc2Cl)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 9198964 DCUFNAJVUJWFLA-UHFFFAOYSA-N 465.977 6.356 0 40 JKAB COc1ccc(-n2c(S[C@H](C(=O)NC3CC3)c3ccccc3)nnc2-c2ccccc2OC)cc1 9209186 ICBUYFQUGGYCPI-DEOSSOPVSA-N 486.597 5.064 0 40 JKAB CSc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 9209429 AHEDDYVQMSXYIR-FOIQADDNSA-N 486.387 5.002 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@@H](c2ccc(F)cc2)C[C@H](c2ccc(C)cc2)N3)cc1 9216096 RIIMSVKZTOOKIU-DNQXCXABSA-N 471.536 5.062 0 40 JKAB Cc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(Oc4ccccc4)cc3)nc12 9241985 AHADEKSRBVWSHF-UHFFFAOYSA-N 451.551 6.639 0 40 JKAB COc1cc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccccc1Cl 9281172 OVTZZXQAXCJTQD-ZJYVBTJHSA-N 474.988 5.565 0 40 JKAB CCCOc1ccccc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)Nc1ccc(C)cc1 9304832 PTVPJANFFLSWMI-VWLOTQADSA-N 457.599 5.353 0 40 JKAB Cc1ccc([C@H]2CC(=O)c3cnc(Nc4nc(-c5ccccc5)c5cc(Cl)ccc5n4)nc3C2)cc1 9344814 LERZCIHDFOKRCY-HXUWFJFHSA-N 491.982 6.705 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC(F)(F)F)cc2)c1 9361134 QVNMYABDGIZNHE-UHFFFAOYSA-N 488.491 5.690 0 40 JKAB CCCCCCC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2)c2ccccc21 9435002 YFGGNUAZBVQXIN-QDPGVEIFSA-N 454.614 7.170 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCO2 9491497 LDCBNHTVZZAMPO-MRXNPFEDSA-N 456.527 5.054 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)Cc3ccsc3)c2)cc1Cl 9579579 QBGOZDPJXBXSTF-UHFFFAOYSA-N 455.388 5.345 0 40 JKAB O=C([C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccccc1)N1CCOCC1 9588782 QADJWZLTIFEKOA-HSZRJFAPSA-N 482.675 5.128 0 40 JKAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1noc2c1C[C@H](C(C)(C)C)CC2 9597950 UHZBHMXVGZVBAO-OAHLLOKOSA-N 475.420 6.246 0 40 JKAB COc1ccc(OC)c(-c2c([C@H]3c4ccccc4C(=O)N3Cc3ccco3)c3ccccc3n2C)c1 9668907 PQRHPMMDAVSUIG-GDLZYMKVSA-N 478.548 6.201 0 40 JKAB COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)cc1OC 9781175 OAOWSSYOZINMAP-MAUKXSAKSA-N 494.901 5.775 0 40 JKAB COc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(OC)c(OC)c3)c2c1 9847354 LQUSDMVTCOXSKB-UHFFFAOYSA-N 484.961 5.490 0 40 JKAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(-c2ccccc2Cl)o1 9873160 MGQGXWJTDYBBOW-UHFFFAOYSA-N 464.905 5.483 0 40 JKAB C[C@@H](NC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1nc2ccccc2n1C(F)F 9910866 UGZCAGSZGOTAHL-IIBYNOLFSA-N 496.945 5.823 0 40 JKAB Cc1ccc2c(CSc3nnc(-c4sc5ccccc5c4Cl)o3)cc(=O)oc2c1C 9955677 PLOLTBWYZSOUKO-UHFFFAOYSA-N 454.960 6.620 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)c(C)c1 9963948 NCYSWVHMUUXOGE-SFHVURJKSA-N 471.630 6.190 0 40 JKAB CCCCN(CCCC)C[C@@H](O)CN(c1cccc2ccccc12)S(=O)(=O)c1ccc(C)cc1 9968836 JGNUPFHQUQZLQB-RUZDIDTESA-N 482.690 5.607 0 40 JKAB CCCC[C@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)COc1ccc2c(CCC)cc(=O)oc2c1C 11867345 GTCIWEZRTKCJSP-AWVRMFGXSA-N 469.622 5.145 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1c(N)c(C(=O)c2ccc(Cl)cc2)n2ccccc12 12342146 ZMUOGGPDLJNPRZ-UHFFFAOYSA-N 454.313 5.320 0 40 JKAB CC1=C(C)[C@H](NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]32)N(C[C@@H]2CCCO2)C1=O 12345159 SOKAJMCFNYVCHY-OSXRZYMSSA-N 478.721 6.094 0 40 JKAB Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3cccc(C(F)(F)F)c3)nc2c1 12462622 XLCFVYKMQUQDPB-UHFFFAOYSA-N 492.910 6.155 0 40 JKAB Cc1ccsc1[C@H](C(=O)NC1CCCCC1)N(Cc1cccnc1)C(=O)Cc1cccs1 12478132 PJMAXWFGTUGPIS-HSZRJFAPSA-N 467.660 5.275 0 40 JKAB CCc1noc([C@H](C)Sc2nnc(-c3ccc(OC)cc3)n2-c2cccc(C(F)(F)F)c2)n1 12521502 GTQRPSWLVZKKAK-ZDUSSCGKSA-N 475.496 5.760 0 40 JKAB O=C(CCCSc1nc2ccccc2s1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 12541742 AATPGAXJZBDOMA-QFIPXVFZSA-N 472.639 6.145 0 40 JKAB CCOc1ccc(N[C@@H](C)C(=O)Nc2ccc(Br)cc2Br)cc1OC 12557504 WBXSTEFSRCABOE-NSHDSACASA-N 472.177 5.058 0 40 JKAB CCCCCCn1c(SCC(=O)c2nnc(-c3ccccc3)o2)nnc1-c1ccc(Cl)cc1 12566674 KBRUUPDVYCXFOP-UHFFFAOYSA-N 482.009 6.204 0 40 JKAB C[C@@H]1CCC[C@@H](NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)[C@@H]1C 12653308 PPLHKITUTHCKBG-JXXFODFXSA-N 456.562 5.246 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cc1F 12738667 RAIMIOGTDCKHHR-CQSZACIVSA-N 472.998 5.831 0 40 JKAB Cc1ccc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)c(Br)c1 12817172 XVOBYQPVILMFGB-UHFFFAOYSA-N 451.364 5.402 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)COc1ccc(C2CCCCC2)cc1 12861176 OFKYUKFHPGZUKW-UHFFFAOYSA-N 490.607 6.947 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc(Cl)c(Cl)c4)c23)C1 13037949 HLPMVKTYCZPJRF-ZDUSSCGKSA-N 464.418 5.747 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc(C(C)(C)C)cc2)c1 13039888 JRVANMQEHVEQAD-UHFFFAOYSA-N 491.609 5.763 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(Br)c2)ccc1C 13102477 GURVPWHGYFXPRC-UHFFFAOYSA-N 473.392 5.225 0 40 JKAB Clc1ccc(-c2nnc(SCc3cc(-c4ccccc4)on3)n2C[C@@H]2CCCO2)cc1 13120819 MWSUEYYPWMJHGU-FQEVSTJZSA-N 452.967 5.725 0 40 JKAB O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13134771 FPBHYCNNLPQMSM-SDNWHVSQSA-N 484.949 6.306 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC 13498321 YFNAIRJIFJTOIZ-HHHXNRCGSA-N 492.641 5.450 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13498500 WUQNCRZBGXYRPN-HSZRJFAPSA-N 478.666 5.429 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(Cl)cc4)n12)CCCC3 13499866 XMRUJQRMWCDLHE-UHFFFAOYSA-N 458.012 5.164 0 40 JKAB COc1ccc(-c2nc3c(c(S[C@@H](C)C(=O)Nc4ccccc4OC)n2)COC(C)(C)C3)cc1 13513292 SPHLDVJBMTUOPD-INIZCTEOSA-N 479.602 5.131 0 40 JKAB O=C(Nc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13681531 CYWUMEQLAKSURT-UHFFFAOYSA-N 477.413 5.327 0 40 JKAB CC[C@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccccc1)S(C)(=O)=O 13711339 MLILHRGZHMUJQV-HSZRJFAPSA-N 454.617 5.162 0 40 JKAB C[C@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C 13870565 PHQXAFPNVDUGJI-NSHDSACASA-N 471.797 5.646 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccc(I)cc1 13942910 SZMYCMNTDANRLW-UHFFFAOYSA-N 474.685 6.005 0 40 JKAB COc1cc(C(=O)N(C)Cc2ccccc2N2CCOCC2)ccc1OCc1ccc(Cl)cc1 14095321 RGAMPSYEUOKBMJ-UHFFFAOYSA-N 480.992 5.036 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CN3CCC[C@H](c4nc5ccccc5s4)C3)cs2)cc1 14095905 OUOPZGXFKJZLPU-FQEVSTJZSA-N 476.671 6.379 0 40 JKAB C[C@@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 14154227 WFOFJYSRJVVVFM-JOCHJYFZSA-N 486.593 5.552 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 14270973 XBEQSLQFKDXXKY-UHFFFAOYSA-N 461.566 5.292 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 14272926 MUKWRQHFASVBLO-PKNBQFBNSA-N 458.341 6.862 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=O)COc4ccc(C5CCCCC5)cc4)ccc3o2)cc1 14278195 XAXFGBIEZCRJEQ-UHFFFAOYSA-N 482.624 7.858 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1 14291103 SZJJBFXXLRLBIF-UHFFFAOYSA-N 461.993 5.564 0 40 JKAB Cc1cc(NC(=O)c2ccccc2Cl)n(-c2nc3ccccc3n2Cc2cccc(Cl)c2)n1 14361442 HJRLNPLSMGCYAN-UHFFFAOYSA-N 476.367 6.138 0 40 JKAB COc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 14397546 FYFJUNDECQZPSG-GOSISDBHSA-N 476.554 5.055 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3cc(C)nc4ccccc34)c3ccccc3n2)cc(OC)c1OC 15910556 XAFCIDLSBZXZRM-UHFFFAOYSA-N 479.536 6.037 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN(C)Cc2ccccc2)cc1 15982288 PTAWJSWNQUDTLI-GDLZYMKVSA-N 463.581 5.658 0 40 JKAB CC1=C[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 15996377 QUJRAPHNHYOQJU-ODAXIHTASA-N 462.977 5.044 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1 16057415 MPZXGGHSNPOYPU-UHFFFAOYSA-N 469.585 5.490 0 40 JKAB CCOc1cc(CNCc2ccc3c(c2)OCO3)cc(Cl)c1OCc1ccc(Cl)cc1 16688474 IHZHOGVZBUIMET-UHFFFAOYSA-N 460.357 5.990 0 40 JKAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCCCC)cc4)c(=O)n3n2)cc1 16736800 CODJJKSGCKKRLV-QQTULTPQSA-N 491.657 5.894 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3Cl)C2)c2ccccc12 17918446 YYYKPDYBQVQFSQ-IBGZPJMESA-N 450.966 5.013 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc1 20152871 KRJGSLOJIZIYSF-UHFFFAOYSA-N 458.967 5.398 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)cc1Cl 20153040 HFVFISUIGHBYHT-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB COc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1Br 20258411 CQKVPJLDVZVOBO-FQEVSTJZSA-N 498.764 5.681 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccc(Cl)cc1Cl 21576884 ZHDCEDYVCCVUHC-UHFFFAOYSA-N 494.378 5.954 0 40 JKAB CCOc1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 22277518 YWOQWXKPNYYZJT-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cccc(OC)c2)cc1 22564856 CCWNNXMDVOHHQF-UHFFFAOYSA-N 458.341 6.026 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3)nc2c1 22571670 GENFSDTZSIWGEX-INIZCTEOSA-N 462.977 7.296 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 26892605 BHYOQNUELFTYRT-BKFDKJCYSA-N 466.728 7.216 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OC(=O)c1ccc(F)cc1 27519503 JPTFLZOIBGZWSY-MTJSOVHGSA-N 483.904 5.948 0 40 JKAB CCOc1ccc([C@H](CNC(=O)c2oc3cc(C)c(C)cc3c2C)c2c[nH]c3ccccc23)cc1OC 28287904 KXJQZMHPDGXATH-DEOSSOPVSA-N 496.607 6.809 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)COc3ccc(Br)cc3)sc2c1 32118639 QQMFKROCBXYHNU-UHFFFAOYSA-N 478.437 5.293 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)c(C)o2)cc1 32984745 OWZPIPIWDFAJNL-UHFFFAOYSA-N 469.566 5.709 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2s1)Nc1ccc(F)cc1 33018446 GKQPZAYVEYXIKS-UHFFFAOYSA-N 496.545 5.539 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)Nc5ccccc5Cl)cc4s3)cc(=O)n2o1 33267255 WXIXCKWJMGSVSX-UHFFFAOYSA-N 497.989 5.795 0 40 JKAB CCCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N=C2O)cc1Cl 33455668 PBVJYDNPVDFSBW-SDQBBNPISA-N 488.154 6.596 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1 33872421 NQWNHHGWTNGHSB-NRFANRHFSA-N 458.942 5.826 0 40 JKAB COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]12)c1c(OC)ccc(OC)c13 36603453 RBBZVTLSFMUCIE-WKIAQCPXSA-N 452.635 6.421 0 40 JKAB CCc1cccc2c(/C=C3/C(=O)N(CC)C(=S)N3C)cn(Cc3c(F)cccc3Cl)c12 39556543 KYHIBLOAKBBTIS-MTJSOVHGSA-N 455.986 5.464 0 40 JKAB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1cccc(C(=O)O)c1 39866628 VHJMPRUKTLUUSY-UHCYRAGWSA-N 497.370 6.031 0 40 JKAB CC(=O)Nc1ccc(NC(=O)NC2(c3cccc(Br)c3)CCC2)c(C(F)(F)F)c1 40158663 YVDQADBAICQNCN-UHFFFAOYSA-N 470.289 5.627 0 40 JKAB CCOCCCNC(=O)c1sc2c(cnc3ccc(Cl)cc32)c1-c1ccc(CC)cc1 45943985 MNCOFVJUMTYTIJ-UHFFFAOYSA-N 453.007 6.489 0 40 JKAB CCc1ccc(-c2cc3c(SCC(=O)Nc4cccc(C(F)(F)F)c4)nccn3n2)cc1 46005343 IBRZCYAFEJQONG-UHFFFAOYSA-N 456.493 5.708 0 40 JKAB COc1cc(OC)c(NC(=O)COc2cc(C)nc(-c3ccc(C(F)(F)F)cc3)n2)cc1Cl 49006998 GREXNBDWBBTONP-UHFFFAOYSA-N 481.858 5.159 0 40 JKAB Cc1nc2c(-c3ccccc3)c(C)nn2c(N2CCN(Cc3ccccc3)CC2)c1Cc1ccccc1 54274596 VGHMBJBVYDGLPZ-UHFFFAOYSA-N 487.651 5.926 0 40 JKAB CC(C)(C)c1cc(N2CCN(Cc3ccc(Cl)cc3)CC2)n2ncc(-c3ccc(Cl)cc3)c2n1 54284500 GHGWPTNHRVIUCF-UHFFFAOYSA-N 494.470 6.323 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 59294181 RWZMVKRHYKERGL-NTCAYCPXSA-N 498.995 6.670 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2ccsc2c1=O 67209184 VLDXCGLMTZZVFS-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB COc1cc(Cl)cc2cc(/C=C/C(=O)Nc3ncc(Cc4ccc(C(C)C)cc4)s3)oc12 67339437 OUIGGBYNMBWABN-CMDGGOBGSA-N 466.990 6.917 0 40 JKAB CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](OC(C)=O)CC(=O)O3)[C@H]21 67665374 OHVWRJDVJRNCPE-ZKGOMGCWSA-N 460.611 5.156 0 40 JKAB in-vitro Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N1CSC[C@H]1C(=O)Nc1ccccc1F 69532272 KNLKSUWTCILGAH-KRWDZBQOSA-N 461.971 5.065 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@H]2CCCCN2C(=O)OCc2ccccc2)cn1)C1CCCCC1 72215713 RLLUZDAAYFSLNB-RUZDIDTESA-N 493.648 7.020 0 40 JKAB CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CC[C@H](C)OC(=O)Nc1ccccc1 72324094 YELQRGZMVJTXOF-FHBOODQBSA-N 451.695 8.929 0 40 JKAB CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@@H](O)C(C)(C)[C@H]6CC[C@]54C)[C@@H]2[C@H]1OC3=O 72332805 BVJDDPRBYGBPKD-FUJPJQPKSA-N 456.711 6.764 0 40 JKAB C[C@@]12Oc3ccccc3[C@@H](NC(=O)N1c1ccccc1Cl)[C@@H]2C(=O)Nc1ccc(Cl)cc1 72333166 UJCLPNYEHTWFSM-LGVFNWMJSA-N 468.340 5.628 0 40 JKAB Clc1ccc(-c2nc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)co2)cc1 89840939 GIPFDJCXSCLAFW-UHFFFAOYSA-N 465.003 6.656 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 95949905 RZAKJRHDNDQBMI-LZGWYTSBSA-N 478.721 7.310 0 40 JKAB CCOC(=O)C1=C(C)NC(SCc2ccc(Br)cc2)=N[C@@H]1c1ccccc1OC 100084370 GRLVRJCECHLWPM-HXUWFJFHSA-N 475.408 5.229 0 40 JKAB COc1cc(CNC23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)cc(Cl)c1OCC(=O)NC(C)(C)C 100385114 VDEMCWLXJPGNDN-VFNQFOGHSA-N 463.062 5.481 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2cc(C34C[C@@H]5C[C@H](CC(Br)(C5)C3)C4)ccc2C)c1 100650272 KXFUPUONGXHCSX-NNKNXWDPSA-N 484.434 6.250 0 40 JKAB CC[C@@H](C(C)C)[C@@H]1N[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118927340 BXMZOUIVFSMSKZ-FCDRMUJRSA-N 469.754 7.156 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(Br)cc1 138970435 DAQMERGMTSWLIE-UHFFFAOYSA-N 497.345 5.142 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc(Cl)c1OCC 215055367 AGGLRAXWEQWFHF-WOJGMQOQSA-N 496.810 6.136 0 40 JKAB COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2Br)C1=O 215063439 KRSPRXBEYWWHQF-CXUHLZMHSA-N 483.181 5.457 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 222496232 FMMMHMULLBLXAU-ZHRRBRCNSA-N 465.421 5.267 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222780122 QYDWDJDKKGKORU-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br 222981920 XHKAOTSHBYHYMG-IBGZPJMESA-N 489.454 5.285 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 223079956 YNMFXWKXYJMMGW-QGZVFWFLSA-N 495.845 5.123 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 223165094 RQWYZPOOOSFABA-DEOSSOPVSA-N 470.516 5.410 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 223408701 UKLDBKNSTWSOTI-NRFANRHFSA-N 483.024 5.574 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 223592994 SKVVKJJHSXKEPN-FQRUVTKNSA-N 497.010 5.413 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223747301 DSZHSBZTLDLGMT-DWACAAAGSA-N 490.619 5.322 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223834065 AWZNQQBRGIFIEE-LBPRGKRZSA-N 478.203 5.232 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 223886896 BYYAXDWEMRBSFW-HXUWFJFHSA-N 485.839 5.749 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(Cl)cc1 224017948 VMWMUFWWJIMOQV-XMMPIXPASA-N 475.029 5.231 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n(-c2ccccc2)c1C 224035361 IMLDILFRBRQAQF-SVBPBHIXSA-N 482.609 5.703 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 224047473 BUHQCNNZWHPBMD-GOSISDBHSA-N 475.054 5.058 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 224068664 PECQOCSDGRQEKB-MHZLTWQESA-N 474.670 5.644 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1NC(=O)C(C)C 224087687 YFUBNBBIOSDRBO-BJKOFHAPSA-N 461.635 5.117 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1cc(C)cc(C)c1 224197766 GYSWDBOLLDUVJD-UHFFFAOYSA-N 479.020 5.815 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 224292241 TXMXSPQUOXCLIR-SANMLTNESA-N 477.048 5.827 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224590830 PXOVVNOWSYUMFU-OAQYLSRUSA-N 483.461 5.179 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 224669225 ZFTWZHPOZODPEK-QFIPXVFZSA-N 499.479 5.945 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 224820666 ZGUHZAATBJAHEQ-SFHVURJKSA-N 477.045 5.579 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)c1 224846370 SCZVQTDQQJWYMM-JWQCQUIFSA-N 456.571 5.067 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 224892155 UFQZKKXZKIHWMY-HHHXNRCGSA-N 493.022 5.721 0 40 JKAB O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)cc1 225062397 RWMWVDBMNFOWPN-RPBOFIJWSA-N 486.622 5.338 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1 225325959 HEZGSOVUMCKBIJ-VWLOTQADSA-N 468.663 5.185 0 40 JKAB Cc1cccc(CSCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c1 225338639 VFWISXNPEUMWQK-UHFFFAOYSA-N 476.711 6.743 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 225529576 HHVLKUYVBDKJFT-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1 225549314 FHOSOCYGMXCTIB-SANMLTNESA-N 460.643 5.172 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCC(C)CC4)cc3)CCCCC2)cc1 225559380 NMHAZDDMYIEUKM-UHFFFAOYSA-N 464.650 6.037 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225596258 SBFTVPZYORTVPK-QGZVFWFLSA-N 467.462 5.726 0 40 JKAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=S)Nc1ccc(CSc2ccccc2)cc1 225686577 JSIKJSIKDINNOZ-HSZRJFAPSA-N 464.656 6.576 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 225694319 IFKPTOHIUVBMCP-WZONZLPQSA-N 493.475 6.218 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 225738446 ZVBTXTLKGMHUDX-JPYJTQIMSA-N 463.449 5.957 0 40 JKAB Fc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCCCCC3)n2)cc1 225948848 QEAUWGXNJPHCFT-UHFFFAOYSA-N 451.571 5.275 0 40 JKAB COc1ccc(OC)c(-c2cc(C(=O)N3CCCC[C@@H]3c3ncc(Cc4ccccc4)o3)[nH]n2)c1 257222568 DTTXZLKWQYAQEW-XMMPIXPASA-N 472.545 5.040 0 40 JKAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCN4CCc5ccccc54)CCOCC3)c2)c1 257244929 INJKKLCTHDJBGS-UHFFFAOYSA-N 468.641 5.489 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCc4ccc(F)cc4)CC(=O)O)ccc3O2)cc1 257300318 RTUYODKPHVIYDF-SSEXGKCCSA-N 489.587 5.655 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)ccc1OCC(=O)Nc1ccc(OC)cc1 408557485 OCXAJAGZHUSXDJ-UHFFFAOYSA-N 454.954 5.685 0 40 JKAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2Cl)c1 408559783 YWDCHRSJXSVKKW-UHFFFAOYSA-N 493.412 5.926 0 40 JKAB Cc1ccc2nsnc2c1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 408572536 JLZGTXHWLQXHKI-QPJJXVBHSA-N 489.409 6.093 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Br)c(C)c2)cc1OCC 408616884 AKZMHARGRQMARX-UHFFFAOYSA-N 471.189 5.960 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)o1 408634448 RJUFZOLTGIRWOH-ODLFYWEKSA-N 473.337 6.830 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2c(C)cccc2C)cc1 408647666 UCDDANZGAAASFE-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc(Br)cc2)nc1-c1ccccc1 408693822 FJJHHLKZLONBJK-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(C)ccc3C)n2)cc1 408695329 PYZDFSPQXKJNTR-UHFFFAOYSA-N 491.389 5.965 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2ccc(C)cc2)cc1 408696673 DIYINHFBPRHCDX-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 408699604 VCZPTECHXNCQLQ-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)ccc2Cl)C1 408701114 RRVIABSIUXZYLU-INIZCTEOSA-N 485.433 5.165 0 40 JKAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408706463 WSOYDNQXGDJZJX-AWEZNQCLSA-N 482.455 5.051 0 40 JKAB O=C(Nc1ccc2sc(C(=O)N3CCOCC3)cc2c1)C(c1ccccc1)c1ccccc1 408713117 KSSWBPBXYDMJLW-UHFFFAOYSA-N 456.567 5.144 0 40 JKAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)COc1ccc(Cl)cc1Br 408713933 CZHNPZVBNICJEA-UHFFFAOYSA-N 492.801 5.487 0 40 JKAB Cc1sc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)Oc2ccccc2)nc1-c1ccccc1 408738658 UDNOOZBJSRSHPB-XMMPIXPASA-N 496.592 5.938 0 40 JKAB Cc1cccc(COc2c(Br)cc(/C=C3\SC(=O)N(C)C3=O)cc2Br)c1 408816732 WNKWVXXUZTXOMR-SXGWCWSVSA-N 497.208 5.765 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC(=S)N1 408983741 CEQKJKIZJDIFFT-OAQYLSRUSA-N 451.636 5.419 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 408984247 FXZOOEMFXCOGQL-JOCHJYFZSA-N 450.579 5.316 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccccc2Cl)cc1 409027468 INIYWIGGTSVJFM-UHFFFAOYSA-N 481.083 5.026 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c(Br)cc1OC 409062524 WCXNIXFWDNWOGL-MFOYZWKCSA-N 468.756 5.751 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC(C)C 409162847 IQHVREIKILGWMI-QRVIBDJDSA-N 482.602 5.412 0 40 JKAB Cc1ccccc1NCc1ccc(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 409181224 ZNMISFQTQHQQSD-MUUNZHRXSA-N 469.968 7.042 0 40 JKAB COc1cc(-c2nc3ccccc3s2)c(Br)cc1OCc1ccc(Cl)cc1Cl 409190892 AUCPBPGTTNXDMD-UHFFFAOYSA-N 495.225 7.620 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1c(Cl)cccc1Cl 409205612 RNHFXPNVFYPDKB-UHFFFAOYSA-N 455.407 5.176 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 409220876 HFSCRMJBIGZZJY-BUVRLJJBSA-N 489.959 5.013 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O)Nc1cccc(F)c1 409230377 CLHCGYXABJUUJZ-GRSHGNNSSA-N 491.327 6.068 0 40 JKAB Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1Cl 409242801 VVBREICPWJUOCZ-GOSISDBHSA-N 456.995 5.259 0 40 JKAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 409246464 BQJXWROJJJVSHC-UHFFFAOYSA-N 488.993 5.084 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409265244 TYTVZGQKIMXYNN-LNLJWIGCSA-N 463.408 7.542 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccccc1 409267567 NYIGNICGYMPPFA-UHFFFAOYSA-N 454.526 6.117 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409353856 SVOLPZZIQITGID-MRXNPFEDSA-N 486.041 5.297 0 40 JKAB CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCc1cccc(F)c1 409394035 UQTSPTTVNYGZBB-QFEZKATASA-N 474.557 5.191 0 40 JKAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cc1ccccc1Cl)CCOCCO2 643574419 WKESQAIVSMTJNO-UHFFFAOYSA-N 464.005 5.474 0 40 JKAB O=C1C[C@@H]2CCN(C(=O)Nc3cccc(Cl)c3)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 1534646953 XYTBGAQCNHPSGB-SFTDATJTSA-N 498.023 5.515 0 40 JKAB C[C@]12C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 828210 QXMXSSPFTXPTFC-BBLPBDBVSA-N 491.328 5.078 0 40 JKAB Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 862996 RAAOCMLEOXFVBR-UHFFFAOYSA-N 485.734 5.034 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2ccncc2)cc1 872674 ZEZCIEWRGDWRBF-UHFFFAOYSA-N 486.384 5.376 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1 872710 QAMCGUGAAWXRCT-UHFFFAOYSA-N 489.910 5.732 0 40 JKAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(Cl)c4)c3N2)c1 883993 VTETVVIPAXNDTK-QZTJIDSGSA-N 485.293 6.111 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cc1cccs1 922096 HKOIXLJPRRZRFX-XMMPIXPASA-N 470.635 5.710 0 40 JKAB COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1 1331709 MNALBBYYOLGTGG-NDEPHWFRSA-N 484.621 5.699 0 40 JKAB C[C@H]1CCc2c(sc3nc(C4CC4)n4c(SCc5cc(=O)[nH]c6ccccc56)nnc4c23)C1 1339641 SSLZHCKMOQOBMG-ZDUSSCGKSA-N 473.627 5.475 0 40 JKAB Cc1nc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2c3c(sc2n1)C[C@H](C(C)(C)C)CC3 1357321 RHROKNMHSRXHEN-QGZVFWFLSA-N 481.641 5.644 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2c1 1371323 PUCTUKNLBLXGAE-UHFFFAOYSA-N 463.940 6.172 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CC[C@@H](C)C4)c1 1375664 KGHDGJPVKCPUCF-CQSZACIVSA-N 471.648 5.688 0 40 JKAB Cc1nc2cc(F)ccc2n1C1CCN(CC(=O)N(C2CCCCC2)C2CCCCC2)CC1 1380387 DWKMCQWKYLXIOS-UHFFFAOYSA-N 454.634 5.615 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(C)cc2Br)sc2c1CC[C@@H](C)C2 1807817 LRMUHHQIWUUORO-CYBMUJFWSA-N 466.397 5.138 0 40 JKAB COc1ccc(-c2c/c(=N\c3ccc(OC(=O)c4ccncc4)cc3)c3cc(C)ccc3o2)cc1 1892348 BUBLRTSQEACUGQ-GKPLWNPISA-N 462.505 6.263 0 40 JKAB CCCCCCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1902243 XOZPHDVNWMZPLR-FQEVSTJZSA-N 496.702 5.924 0 40 JKAB Cc1ccc(C)c(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 1904682 FGRMIVONDNXIHR-UHFFFAOYSA-N 461.005 6.973 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1cccc(F)c1 2062389 RNQOZZPUUWVTHO-UHFFFAOYSA-N 461.290 6.802 0 40 JKAB Cc1cccc(-c2cc(C(=O)Nc3ccc(I)cc3)c3ccccc3n2)c1 2085988 YLGBADDOLQZZIR-UHFFFAOYSA-N 464.306 6.067 0 40 JKAB COc1cc(/C=C/C(=O)N2c3ccccc3[C@](C)(c3ccccc3)CC2(C)C)cc(OC)c1OC 2331710 SAOMTSSQBNNNAS-SIFYAQCWSA-N 471.597 6.247 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 2360313 UZDDSQDOZXFYOS-XMMPIXPASA-N 493.918 5.744 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)s1 2408452 NELBKKFFZDNNME-IBGZPJMESA-N 469.925 5.385 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Br)c1)N(c1nc(C)c(C)s1)C3=O 2431869 URDRKJAHHHLSFG-LJQANCHMSA-N 481.371 5.687 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl 2589182 ROHOTOANXFIWCH-UHFFFAOYSA-N 493.803 6.443 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NC(c1ccccc1)c1ccccc1 2619043 AMPNUUWGOUHURZ-UHFFFAOYSA-N 458.562 5.417 0 40 JKAB COc1ccc([C@@H]2NC[C@H](c3ccccc3)c3c2[nH]c2ccccc32)cc1OCc1ccccc1 2624967 KWRPUAOQVCRDMV-RNAHPLFWSA-N 460.577 6.580 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c1C 2627625 WAIRIZZTPYZPFW-UHFFFAOYSA-N 456.999 5.836 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C(=O)NCCC1=CCCCC1 2644661 DIWHVACPIZDNJO-MRXNPFEDSA-N 469.557 5.151 0 40 JKAB Cc1ccc(Nc2nc(COC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccs3)cs2)cc1 2645010 GMFWSVRVTORPCB-SDNWHVSQSA-N 498.633 6.866 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)N4CCN(c5ccc(O)cc5)CC4)cc3)sc2c1 2645591 XMBYZPCIHIVDMQ-UHFFFAOYSA-N 460.628 5.496 0 40 JKAB O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)c(Cl)c1 2648115 CTXNSMJERZDMTO-UHFFFAOYSA-N 464.909 5.521 0 40 JKAB COc1cccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)c2ccccc2)CCCC3)c1 2653529 PZDABNFHXALCCQ-UHFFFAOYSA-N 460.577 6.959 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cccc(C(F)(F)F)c1 2659904 RSDNIRPQZWUDJR-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB CC[C@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)Nc1cccc(OC)c1 2689991 TYTCOPQPDHNEBX-QFIPXVFZSA-N 469.570 5.463 0 40 JKAB Cc1ccc(C)c(NC(=O)Cn2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c3cc(C)ccc32)c1 2691048 SFEXWUDOESSUHG-UHFFFAOYSA-N 495.000 5.052 0 40 JKAB COc1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)n1CCc1ccccc1 3220118 UJCFQUSWVSOCMU-UHFFFAOYSA-N 470.425 6.796 0 40 JKAB CC(C)c1ccccc1NC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 3229686 JLVJXELIZVMKDH-UHFFFAOYSA-N 453.991 6.551 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)NC3CCCCC3)c3c(C)nn(-c4ccccc4)c3n2)cc1 3230429 RLXAGKUQPBYRBJ-UHFFFAOYSA-N 498.583 5.010 0 40 JKAB O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NC(c1ccccc1)c1ccccc1 3250045 SGBGAVVZRGNMFF-OQKWZONESA-N 459.592 5.799 0 40 JKAB aggregator Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cc12 3266940 QHECLIKTFPJASW-UHFFFAOYSA-N 459.449 5.210 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3c(C)cc(C)cc3C)nnc2-c2ccccc2Cl)cc1 3291954 PVIYAKHMZAUNGS-UHFFFAOYSA-N 478.017 6.497 0 40 JKAB COc1ccc(OC)c(C(=O)COC(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)c1 3317039 XYXJFMDFAGYFLL-UHFFFAOYSA-N 470.934 5.106 0 40 JKAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c1 3341843 YIBKVNLEPYJIIO-HXUWFJFHSA-N 468.578 5.746 0 40 JKAB c1ccc(Cn2c(CSc3nc4ccccc4s3)nnc2SC[C@@H]2CCCCO2)cc1 3346843 SSTJZFQCEBNHKO-SFHVURJKSA-N 468.673 5.890 0 40 JKAB COc1ccc(-c2nc(NC(=O)[C@@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(C)C)sc2C)cc1 3373322 DGNLBQZQBBYCJA-QFIPXVFZSA-N 479.646 5.818 0 40 JKAB CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@@H](c3ccc(SC)cc3)N2C1=O 3636880 UYLMOXRFMOOZJL-TZIWHRDSSA-N 452.601 5.191 0 40 JKAB O=C(c1ccccc1Cl)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)cc1 3654133 JHSIXQPLMDNTEJ-UHFFFAOYSA-N 480.350 5.197 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 3874963 JLRNKCZRCMIVKA-UHFFFAOYSA-N 469.361 5.485 0 40 JKAB in-man O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3cccs3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 6142156 VDJMILZIOPAUCW-OTWHNJEPSA-N 478.879 5.471 0 40 JKAB CCc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(OC)c(OC)c3)n2)cc1 6844019 LGQGXORCVFJNJU-JOCHJYFZSA-N 475.639 6.807 0 40 JKAB O=C1[C@H](c2ccccc2)[C@@]2(c3ccccc3)C[C@H](c3ccccc3Cl)Sc3ccccc3N12 8452113 AWZIGAYVRXOJKO-XQFUHLNNSA-N 468.021 7.603 0 40 JKAB COc1ccc(C(=O)NCc2nnc(SCc3ccccc3)n2-c2cccc(C)c2C)cc1 8793277 IDCVWCOWDLDSSE-UHFFFAOYSA-N 458.587 5.115 0 40 JKAB O=C1Nc2ccc(Cl)cc2[C@@]12Oc1ccc(Br)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 8798545 CTQRGOOYUAGKDN-NFBKMPQASA-N 498.739 5.590 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(C)cc2C)CC1=O 8871279 PNXASACTDBNJCI-HSZRJFAPSA-N 453.586 5.815 0 40 JKAB COc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3ccccc3F)C2)nc2ccccc21 8871484 NWWOPTUZNJPBCQ-FQEVSTJZSA-N 473.548 5.564 0 40 JKAB COC(=O)c1cc(-c2c(-c3ccc(OC)c(C)c3O)nc(-c3ccccc3)nc2C(F)(F)F)c(C)o1 8873448 XVQRVPYAOHCDMH-UHFFFAOYSA-N 498.457 6.207 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccccc1Br 8901848 YUUWXHXJNQAMSP-UHFFFAOYSA-N 498.808 5.317 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc5ccccc5o4)ccc3o2)cc1OC 8904009 RZGDKWNJFFOCMS-UHFFFAOYSA-N 473.510 5.385 0 40 JKAB Cc1c([C@H]2c3ccccc3C(=O)N2CC(=O)N[C@H](C)CCc2ccccc2)c2ccccc2n1C 9096571 CYIFCJPTLVGNOB-ACSYHNTCSA-N 465.597 5.169 0 40 JKAB COCCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccc(C)cc1 9216525 YWAWRUOOOGQTJE-STZFKDTASA-N 473.356 5.095 0 40 JKAB CCn1c(Sc2c(NCc3ccccc3)c3ccccc3[nH]c2=O)nnc1-c1ccoc1C 9217957 UMUMGTLZNVGHTB-UHFFFAOYSA-N 457.559 5.471 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc(Br)c1O[C@@H](C)CC 9260848 WXMICEBGOYNJAI-ITRAFESCSA-N 476.392 6.266 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)c(Cl)c1 9274353 VLIQFOUHJCMRLP-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 9355730 OLRLDXHIGRKCHK-SANMLTNESA-N 456.567 5.299 0 40 JKAB CCc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(OC)cc4)c3N2)cc1 9410431 YSDVNFWVVPHGFX-NHCUHLMSSA-N 458.484 5.044 0 40 JKAB Cc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1ccc(N2CCOCC2)cc1 9470786 DNHMKWDSNWSDPD-UHFFFAOYSA-N 495.579 5.255 0 40 JKAB COc1cccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)C(=O)c4ccc(C)c(C)c4)nnc23)c1 9495248 SARCMUNODVHSBE-SFHVURJKSA-N 484.581 5.022 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)c1 9729702 FZCYLRBRSCUOHA-OAHLLOKOSA-N 470.982 5.167 0 40 JKAB O=C(CCc1ccccc1)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl 9948571 MNXBJRXLDRRAKR-UHFFFAOYSA-N 480.399 6.082 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3F)ccc2Cl)cc1 10112060 ZAXCEISGHVQDLB-UHFFFAOYSA-N 493.025 5.252 0 40 JKAB Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c(C)c1 10693481 GGBGTMBWYOIUJU-UHFFFAOYSA-N 469.434 5.099 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11123397 BZVMKXYYNXBMOI-UHFFFAOYSA-N 470.978 5.172 0 40 JKAB C=Cc1ccc(COc2ccc(-c3nc(N)nc(C)c3Oc3ccccc3OCC)c(O)c2)cc1 11866311 NQYSPJDHJFKUEA-UHFFFAOYSA-N 469.541 6.153 0 40 JKAB biogenic COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccc(OC)c2)cc1 12476259 FCDYJIAHRCTTSX-HHHXNRCGSA-N 492.641 5.531 0 40 JKAB Cc1cccc(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 12482843 GGTMLSTZQRIXSZ-SANMLTNESA-N 464.606 5.962 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1ccc(N2CCCCC2)cc1 12608915 KINDCIPHKIPWGR-KRWDZBQOSA-N 486.041 5.157 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@@H](C)C(=O)NC[C@H](C)c2ccccc2)cc1 13039112 KREMBJLEUGIZHD-SFTDATJTSA-N 490.625 5.191 0 40 JKAB Cc1ccccc1-n1c(-c2cccnc2)nn(CN2CCC[C@H](c3nc4ccccc4s3)C2)c1=S 13071761 AYWNLQCUSFTHAW-NRFANRHFSA-N 498.681 6.221 0 40 JKAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CC(c2ccccc2)c2ccccc2)cc1 13116269 RJZCOGYNMGOZBQ-UHFFFAOYSA-N 471.984 7.692 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2Cl)cc1 13498028 RIQXODFHCXADJC-VWLOTQADSA-N 483.033 5.786 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3cccc(Cl)c3)c(C)nc2n1Cc1ccccc1Cl 13509703 DUQOUPADWJYFPJ-UHFFFAOYSA-N 482.415 7.081 0 40 JKAB CCCCCOC(=O)CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 13598833 KVZBCPTUUZRITN-UHFFFAOYSA-N 463.628 6.221 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(Cc3cc(C)ccc3C)n2)c(OC)c1 13960468 JPKOERIJXQYAKT-UHFFFAOYSA-N 458.558 5.917 0 40 JKAB CC[C@@H](NC(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S)c1ccc(Br)cc1 14069941 WUVIEMVOVUIYOI-GOSISDBHSA-N 475.412 5.036 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 14273994 YIUFEOWCILODPB-UHFFFAOYSA-N 490.584 6.562 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc2ccccc2c1Br 14274810 MUMGVCLKXONEKX-UHFFFAOYSA-N 491.410 5.990 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1cnn(-c2ccccc2)c1C(F)(F)F 14706270 GQXDPQXCMIDNQA-UHFFFAOYSA-N 464.472 6.420 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1ccccc1Oc1ccccc1)NC1CCCCCCC1 16044916 QPDRBKAYVFHDGQ-UHFFFAOYSA-N 488.653 7.052 0 40 JKAB Cc1ccc(C(C)C)cc1OCCO[C@@H]1OCCO[C@H]1OCCOc1cc(C(C)C)ccc1C 16347779 PKJVSOLUUNKVCC-VSGBNLITSA-N 472.622 5.740 0 40 JKAB COc1cccc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1OCc1ccc(Cl)cc1Cl 16576207 GIICRQZRTRDAJJ-AWYKWWOESA-N 474.472 7.276 0 40 JKAB CCOP(=O)(OCC)c1cc2c(nc1SCC(=O)c1ccc(Cl)cc1)CCCCC2 16688037 ZWCRKVPQUQXCKU-UHFFFAOYSA-N 467.955 5.870 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Oc3ccccc3)c2)N1C[C@@H]1CCCO1 16751199 YZUBGPZIKZQFKK-SQJMNOBHSA-N 453.494 5.310 0 40 JKAB Fc1cccc(CSc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)c1 16758003 MYYLNKHFTFDYFQ-UHFFFAOYSA-N 490.401 7.281 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(/Cl)c1ccccc1)Nc1ccc(SC(F)F)cc1 18008177 DLBXHQFTSJAHEN-KBNZVFGVSA-N 496.346 9.166 0 40 JKAB Cc1cc(C)c(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@H]3C2=O)c(C)c1 18188481 JFEJDPZSSDQMOB-NHTMILBNSA-N 491.385 5.425 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2cccs2)N2CCN(c3ccccc3)CC2)c1C 19880308 LOZZMOMMUQKBDU-AREMUKBSSA-N 487.694 6.590 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ccc1N1CCCC1=O 19934363 BJIKAOSATSNBSR-UHFFFAOYSA-N 464.631 5.390 0 40 JKAB Oc1cc2ccccc2cc1-c1nc2c3c4c(sc3ncn2n1)CN(Cc1ccccc1)CC4 20066047 IXWGIFFBSBSRSD-UHFFFAOYSA-N 463.566 5.423 0 40 JKAB CCOc1ccc(-c2nnc(S[C@H](C)c3nnc(-c4ccccc4)o3)n2-c2ccccc2F)cc1 20066736 ZXJOXGRXTHAHLP-QGZVFWFLSA-N 487.560 6.375 0 40 JKAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1 20459912 RJYCTAWZUVUKOS-UHFFFAOYSA-N 484.643 5.235 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccc(OC)cc3OC)CC2)N=C1c1ccc(OC)cc1 20578273 QIANTMYXTXCZSB-UHFFFAOYSA-N 496.633 5.081 0 40 JKAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](c1ccccc1)C3)NCCc1ccc(Cl)cc1 21882459 QVVFYDUDNIATES-IBGZPJMESA-N 492.044 5.202 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1cccc(Cl)c1 21935785 DFOOIFGQCPRFQN-MOPGFXCFSA-N 454.983 5.105 0 40 JKAB O=C(c1cccc(OCc2ccccc2Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22258490 RKQPOERDOVPJBH-UHFFFAOYSA-N 497.038 6.466 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 22430326 BDWRPPFICVXBNA-UHFFFAOYSA-N 454.617 5.249 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)c(Cl)c4)cc3n2)cc1 22535113 RFICTKJRJYZTPH-UHFFFAOYSA-N 453.373 6.631 0 40 JKAB CCOC(=O)CCn1nc(-c2ccc(Cl)c(Cl)c2)c(C)c1-c1ccc(Cl)c(Cl)c1 22707974 JEVRBRYKQSMLNV-UHFFFAOYSA-N 472.199 7.092 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)COc2cc(C)cc(C)c2)cc1 22743673 VUORUROUSBXPLJ-UHFFFAOYSA-N 486.395 6.399 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc2c(nc3sccn32)s1 24284061 BOMVTEREQVMYMM-UHFFFAOYSA-N 453.376 5.018 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN(C)[C@@H]2CCc3ccccc32)cc1OC 24984668 GOXXNSYMZODYIK-DHIUTWEWSA-N 475.614 5.062 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 26089523 ALXVKSPEXZMCKE-UHFFFAOYSA-N 461.490 5.197 0 40 JKAB COc1ccccc1NC(=O)N(C1=NCCC1)c1nc(-c2ccc(OC)c(OC)c2)cs1 27526562 FCMVNRQNLUDKDJ-UHFFFAOYSA-N 452.536 5.067 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)s3)cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1 27977234 BCMWXATZANBSDD-UHFFFAOYSA-N 465.962 5.116 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 32072811 ZXINUMHZQJKYOC-HXUWFJFHSA-N 452.769 5.072 0 40 JKAB COc1cc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)ccc1OCc1ccncc1 32760971 AMCWKOLGYSJCCO-YZSQISJMSA-N 476.532 5.705 0 40 JKAB CCN(CC)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3ccccc3C)nc2c1 33077900 RJMZYEVKCMOPEB-UHFFFAOYSA-N 475.589 5.608 0 40 JKAB Cc1ccc(-c2csc(SCc3noc(CCC(=O)Nc4ccc(Cl)cc4)n3)n2)cc1 33087415 BLAAJUCHSVNSJE-UHFFFAOYSA-N 471.007 6.019 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1cc(O)nc(SCC(=O)Nc2cccc(F)c2)n1 33170096 PAWRSVUHBJUWFZ-UHFFFAOYSA-N 452.536 5.151 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1cccc2c(Br)cccc12 33714881 CBJRISMSZIUTPW-UHFFFAOYSA-N 488.838 5.983 0 40 JKAB CCOc1cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc(Br)c1OC 34689847 KQMNRMLMARCULS-UHFFFAOYSA-N 469.331 5.563 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1sc2cc(Cl)ccc2c1Cl 35105525 SNADDOVTMYFXLW-UHFFFAOYSA-N 484.861 6.589 0 40 JKAB COc1ccc(Br)cc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O 35251315 CYMVYLLLPOXKSZ-DHDCSXOGSA-N 467.728 5.379 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccc(OC(F)F)cc1)Nc1nccs1 44088104 DCPOBNRQRSMALR-UHFFFAOYSA-N 458.515 5.328 0 40 JKAB COc1ccc(-c2nc(CN(c3ccccc3OC)S(=O)(=O)c3ccccc3)c(C)o2)cc1 48989900 DKBSIRQRKZQHRB-UHFFFAOYSA-N 464.543 5.063 0 40 JKAB CCC(=O)N1c2ccccc2[C@H](N(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc2)C[C@@H]1C 54313838 NTOKLNOFSANHCR-PWUYWRBVSA-N 496.655 5.118 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642369 XASJYQWONSTRMD-SANMLTNESA-N 484.648 5.708 0 40 JKAB COc1ccc(NC(=O)c2ccc(-c3nc(C)cs3)cc2)cc1NC(=O)c1cccc(F)c1 58264190 GIHVXWHQLPJONK-UHFFFAOYSA-N 461.518 5.771 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@@]21C 59201219 JTBDYRSHSZVOOZ-LBXNZEFCSA-N 470.782 8.940 0 40 JKAB in-vitro Cc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1 59501338 SPUQSCVTYVCCPJ-UHFFFAOYSA-N 473.579 5.445 0 40 JKAB CCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@H]2OC(=O)CCCC 59578865 DIDCZSWASVHLRD-SKWSRTDQSA-N 456.623 5.711 0 40 JKAB Cc1ccc(-n2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c3ccccc3c2=O)cc1C 67245307 NJGYTHWPBNZPMX-UHFFFAOYSA-N 461.443 6.343 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4cc(Cl)ccc4OC)nccn3n2)cc1 67290583 FRLCAGLUNCLRBK-UHFFFAOYSA-N 468.966 5.188 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 67689434 XTEPTJMSRMPAMM-IBGZPJMESA-N 492.044 5.328 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(N(C(=O)OC(C)(C)C)C(C)C)nc2)cc1 72214867 RNQCILWIWRDENV-OAQYLSRUSA-N 459.612 5.066 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 72332661 UZZUYCDCTSYUMD-JTHBVZDNSA-N 463.331 5.478 0 40 JKAB O=C(Cc1cccs1)Nc1nc(-c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cs1 72341229 LGMHVADQLAZCSQ-UHFFFAOYSA-N 477.586 5.785 0 40 JKAB CC(C)N[P@@]1(=O)C=C(c2ccc(Cl)cc2)c2c(c(C(C)(C)C)cc(Cl)c2C(C)(C)C)O1 80346576 PZKGCDABGOYQKM-WJOKGBTCSA-N 480.416 8.561 0 40 JKAB CCCn1nc(C)c(CN(Cc2cccc(-n3ccnc3)c2)Cc2c(C)c(C)nn2CCC)c1C 95464190 USQGDGIDEANUQM-UHFFFAOYSA-N 473.669 5.521 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)N2CCc3ccccc32)cc1Cl 95925253 HULODFHCNGAKKN-ZHZULCJRSA-N 493.972 5.008 0 40 JKAB Clc1ccc(-c2oc(-c3ccc(Br)cc3)nc2SCc2ccccc2)cc1 96346705 KCAKEFNFLWXUGU-UHFFFAOYSA-N 456.792 7.717 0 40 JKAB CC(=O)N(c1nc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cs1)c1c(C)cccc1C 97987505 YFMKWZVOVPDPSO-YBFXNURJSA-N 451.935 5.442 0 40 JKAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2nc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)C1 100583652 VQFYVBSMMJCOSI-QRQCRPRQSA-N 477.918 5.504 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 100879531 DKXOEZQMHCOHHV-NRFANRHFSA-N 495.398 5.434 0 40 JKAB Cc1cccc(N2C(=O)[C@@H]3c4[nH]c5ccccc5c4[C@H]4CC[C@H](C(C)(C)C)C[C@@H]4[C@@H]3C2=O)c1C 102915507 PGQYUCVWQUYKGG-AEYRTCNZSA-N 454.614 6.618 0 40 JKAB CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CC[C@H](Cc3ccccc3)C[C@@H]12 103405351 BXOSRZUUOMOPFB-SGNYCRIWSA-N 470.016 6.133 0 40 JKAB CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)O)c(COCC)c1 140339002 ZEXDLKJWWXGPRE-UHFFFAOYSA-N 498.645 5.381 0 40 JKAB COC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2NC(=O)OC(C)(C)C)cc1 141472968 OXWCHHJNJHVURH-UHFFFAOYSA-N 475.545 5.809 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(Cc4c(F)cccc4Cl)C3=O)cc2)cc1 215281036 QGEONUHHNWYOKG-LPYMAVHISA-N 497.931 5.943 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222501543 ZYYFRHDFJRHJKT-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 222701615 MJRXKZNQRJFIFD-NRFANRHFSA-N 451.394 5.013 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1C 222836870 IUJHHHVQZDRPPN-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 222868385 OAXOOJGROKIAQB-NDEPHWFRSA-N 486.656 5.311 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 223072885 CKKNGPWEMZCKPI-SFTDATJTSA-N 490.398 5.252 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 223289013 GDLZEKCBPUJQEH-RBJSKKJNSA-N 456.630 5.482 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223314904 SCTRFXTZUNDUTE-LJQANCHMSA-N 485.839 5.748 0 40 JKAB CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223363432 GJHXHYLFSFNRCN-HHHXNRCGSA-N 479.020 5.195 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccccn1 223551392 NMWAHGRHMPFVAV-GOTSBHOMSA-N 479.030 6.047 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Cl 223630358 HUYWIMBYQRDAMO-HXUWFJFHSA-N 481.420 5.103 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223905200 KOYYDAGWUQVTNW-GOSISDBHSA-N 493.500 6.260 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223973199 SFYBWWJILJVLSF-AREMUKBSSA-N 466.666 5.649 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(C)c1 224016585 VZTIXKXGXHEVHI-FIPFOOKPSA-N 472.629 5.101 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1 224025239 BODSRPPYMXEMKR-NDEPHWFRSA-N 488.697 5.952 0 40 JKAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OCCOC)c(Cl)c2)c1C 224048900 CSANGZIULORDFT-DNQXCXABSA-N 485.053 5.376 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)cc1Cl 224061241 RTZFHAPSHDPIGS-PKTZIBPZSA-N 471.026 5.320 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)ccc1Cl 224183871 UOOHQIYLJMXMBX-AREMUKBSSA-N 493.047 5.582 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(COc2ccc(Cl)c(C)c2)c1 224211514 WMQFFLPTQRZKRM-UHFFFAOYSA-N 499.947 5.292 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224242774 YWKIKHHRBQTOSE-FTJBHMTQSA-N 453.615 5.424 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 224319479 MHQULUXQZMUFOT-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 224348655 ZSWPIJANOZVWNP-GOSISDBHSA-N 479.448 5.685 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 224528294 IQHDICGUVRFQCS-XMMPIXPASA-N 475.460 6.019 0 40 JKAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc3c(c2)oc2ccccc23)S1(=O)=O 224583021 TVMCUOJQRVKFTN-UHFFFAOYSA-N 492.553 5.143 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 224594979 RVCXVVBFUNJGEC-QHCPKHFHSA-N 461.071 5.461 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 224618292 ILLLVZRIXLHADV-PKTZIBPZSA-N 482.392 6.531 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CSc1ccccc1 224704066 IZEZUEXNRHCZPD-QGZVFWFLSA-N 475.452 5.017 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)Nc1ccc(Br)cc1 224885552 SASSXQVSSYSVQL-UHFFFAOYSA-N 450.130 5.438 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 224903391 RMZJRFJLXQNEPW-SANMLTNESA-N 495.088 5.738 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1ccccc1Oc1ccccc1)S(C)(=O)=O 224912680 XQGWNQOXEPYVLI-UHFFFAOYSA-N 460.640 5.356 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1nccs1 225036699 SIFCXNSDYREMKJ-DNQXCXABSA-N 488.686 5.420 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(C)cc1 225159657 VNCKUHASWKZAHT-DEOSSOPVSA-N 473.082 5.997 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225159970 DRKOLAMWYZTSRS-LJQANCHMSA-N 459.030 5.350 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 225342322 ZHSZGTUNMUNROC-MHZLTWQESA-N 493.047 5.584 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(C3CCCC3)c2)N1c1ccc(OC2CCCC2)cc1 225382122 IOGIDWFPIAEZDY-KAYWLYCHSA-N 472.658 6.497 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 225463686 VOJOXMPRMWMOOI-MHZLTWQESA-N 460.593 5.315 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225488138 UWURJAMBSUQYND-WMZHIEFXSA-N 461.071 5.934 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC(C)C 225494470 ZTRXLDXBAXKXAF-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2O1 225508400 IAVADVGJQCULJK-XMMPIXPASA-N 478.614 5.608 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225606409 YQXKYZCBXKTIKM-DVECYGJZSA-N 459.030 5.564 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C1CCCC1)Nc1ccccc1F 225609580 JWWOQKXPLJTYCQ-RPBOFIJWSA-N 477.609 5.139 0 40 JKAB COc1cc(C)c(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1C(C)C 225698537 CKIKDQPUUMCBNM-UHFFFAOYSA-N 462.464 5.646 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)cc1 225704637 UYWHGFLNMUNEGH-FQEVSTJZSA-N 489.454 5.106 0 40 JKAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1 257217097 CXLIQVUMIYWEBQ-DEOSSOPVSA-N 468.576 5.385 0 40 JKAB Cc1ccc(Oc2cc(C)nc([C@@H]3CCCCN3C(=O)c3cccc(-c4cncnc4)n3)n2)cc1 257239868 HRDSXKGJRZUUAY-DEOSSOPVSA-N 466.545 5.105 0 40 JKAB C[C@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)C1 260712506 HXCKKSKMIKIQPJ-PMACEKPBSA-N 472.662 5.281 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)c(C)c1 408546206 CTUJSXSIDSTPJE-UHFFFAOYSA-N 496.938 6.337 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccccc1C 408556514 DGJXWUOEEOKKCP-UHFFFAOYSA-N 464.465 5.076 0 40 JKAB COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccccc1 408558632 SACMFCVNQPBHLJ-DEOSSOPVSA-N 468.962 5.145 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408589744 FHVVMYDOERAFMR-FQEVSTJZSA-N 497.831 5.484 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)cc(I)c1O 408608401 LLIMUPHIGHABBE-UHFFFAOYSA-N 462.125 5.079 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 408627323 ZENANHKTWLTJEI-WMXVPYMRSA-N 494.701 5.058 0 40 JKAB CCc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)cc1 408643334 RHKUILXRPXLAFZ-GOSISDBHSA-N 479.374 5.795 0 40 JKAB CCc1cccc(CC)c1N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408659792 PKSLOVNHJLJRCC-CLOGCQCWSA-N 476.403 5.909 0 40 JKAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C 408674895 DTEATJVQXOALIK-UHFFFAOYSA-N 458.967 5.029 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Cl)c3)nn2-c2ccc(Br)cc2)c1 408697172 FPFCPJYZMZHBGH-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2cccc(C)c2)n1 408699341 SUWYJMBDLKMQPC-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Br)cc3)n2)c1 408699389 TZXQKZLASJAHAJ-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408705289 BLJRYTAXGNVHHT-CYBMUJFWSA-N 483.348 5.339 0 40 JKAB CC[C@@H](C)Oc1cc(Br)c(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OC 408900989 BGIYTBFPTWKKOT-OTGIAGGSSA-N 462.365 5.876 0 40 JKAB O=C(O)c1cccc(Cn2cc(/C=C3/SC(=O)N(c4ccccc4)C3=O)c3ccccc32)c1 408903552 ZPURYWLDDLLSBO-OEAKJJBVSA-N 454.507 5.629 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)NCc1ccco1 409130697 XJOAIWDGBNISNP-UUYOSTAYSA-N 491.956 5.445 0 40 JKAB O=C(O)c1ccc(COc2ccccc2/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1 409140107 PXKGLCYJBTYOLL-JJIBRWJFSA-N 473.550 5.633 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O 409162756 HIZDKVCFJQQKFA-UYRXBGFRSA-N 450.541 5.414 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O 409172514 JRZGSMFYWBIDNR-FYJGNVAPSA-N 466.946 5.567 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1cc(Cl)ccc1Cl 409248321 POHSNMUBIXCOLU-UHFFFAOYSA-N 463.386 5.043 0 40 JKAB CCCCc1ccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 409313561 CKULRNGLOXDCJY-HXUWFJFHSA-N 466.603 5.615 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C 409350844 VZCLKOZHTGKWEC-UHFFFAOYSA-N 491.798 5.683 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(C)c(-c3ccccc3)s2)cc1F 585152331 QCECLOBYDZZDKW-UHFFFAOYSA-N 469.537 7.401 0 40 JKAB COc1cccc(CC[C@@H]2O[C@@H]3c4cc(C)cc(C(C)(C)C)c4OC(C)(C)[C@H]3C[C@@H]2C(=O)O)c1 585265762 PJIDOAHBDYJMFG-WAABAYLZSA-N 466.618 6.252 0 40 JKAB COc1ccc([C@@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C(C)(C)C)C(C)(C)C)cc1 1857795205 UGRJOEZRWKQFBQ-SLGOVJDISA-N 461.652 6.541 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)Cc2ccccc2Cl)cc1 622501 VCRCFFWBEDGWDR-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccn(Cc5ccccc5)n4)cc3n2)cc1C 650918 CCAYCPVYNVHQHE-UHFFFAOYSA-N 490.489 5.529 0 40 JKAB Cc1ccccc1NC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccccc3C)cc2)cc1 710843 BBBMIILBHLRYKX-UHFFFAOYSA-N 450.542 7.258 0 40 JKAB COc1cc(Cl)ccc1NC(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 820469 VHLPMJYJQGLUGV-UHFFFAOYSA-N 454.917 5.978 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccccc3C(=O)OC)C3CCCC3)cc2c1 885259 LHCKPDFVSWBFJY-UHFFFAOYSA-N 463.603 5.019 0 40 JKAB O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cnn(Cc2ccccc2)c1 918057 BOYDAJCMUWZUJC-UHFFFAOYSA-N 473.480 5.121 0 40 JKAB COc1cc(OC)cc(-c2cc3nc4c(c(NCc5ccc(Cl)cc5Cl)n3n2)CCC4)c1 1341038 OYPSCPRNJDTDPJ-UHFFFAOYSA-N 469.372 5.821 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)N1CCC(c2cc(-c3cccc(C(F)(F)F)c3)[nH]n2)CC1 1395402 HDUMHBFIXDMBQJ-UHFFFAOYSA-N 469.916 5.317 0 40 JKAB Cc1cc(Oc2coc3cc(O[C@@H](C)C(=O)OC4CCCCC4)ccc3c2=O)cc(C)c1Cl 1775202 BMTSYEPMLSXNJX-KRWDZBQOSA-N 470.949 6.499 0 40 JKAB COc1ccc(OCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1 2052285 JEFONFLKYYQIOC-UHFFFAOYSA-N 478.617 7.386 0 40 JKAB O=C(NCCCCc1ccccc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2085520 HRYXVKYWHZWLBN-UHFFFAOYSA-N 459.387 6.417 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2C(=O)OC)C1 2092811 UUPVIYVABDJRPH-BPLPYTOXSA-N 455.576 5.456 0 40 JKAB Cc1c(CCC(=O)N[C@H](C(=O)O)c2ccccc2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2105585 MCJKXFLKXWDTHJ-MHZLTWQESA-N 481.504 5.389 0 40 JKAB biogenic CCn1c2ccccc2c2cc(N3COc4c(cc5c6c(c(=O)oc5c4C)CCCC6)C3)ccc21 2119810 VBNKNPFFEQQDSJ-UHFFFAOYSA-N 464.565 6.465 0 40 JKAB biogenic CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccs3)sc2c1 2324796 HGYCOMDDSZMKOW-HXUWFJFHSA-N 460.536 5.613 0 40 JKAB COc1ccc(NC2=C[C@H](c3ccc(Br)cc3)N(c3ccc(OC)cc3)C2=O)cc1 2356043 XTAZOVCIAVXJEZ-HSZRJFAPSA-N 465.347 5.550 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C(C)C)cc2)N2N=CNC2=N3)cc1 2380776 OGIGPJFCURKBCQ-SVBPBHIXSA-N 478.552 5.401 0 40 JKAB CC(C)(C)OC(=O)N[C@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1ccccc1 2389255 HOHXOGJCMLAOPO-QFIPXVFZSA-N 483.948 5.497 0 40 JKAB Cc1oc2cc(OCc3c(F)cccc3Cl)ccc2c(=O)c1-c1ccc(Br)cc1 2398347 MSKUTUMDPAPQKR-UHFFFAOYSA-N 473.725 6.902 0 40 JKAB biogenic COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1 2408386 ATEXAIGJNRKGSG-UHFFFAOYSA-N 453.995 5.619 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)c3ccc(Br)cc3)cc12 2416949 PQWJPFAJKSQYII-UHFFFAOYSA-N 479.326 6.301 0 40 JKAB biogenic COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2c(OC)cccc2OC)cc1 2423475 WEOTUOHSYWFUGS-UHFFFAOYSA-N 474.557 5.339 0 40 JKAB CSc1nc(NC2CCCCC2)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 2446476 JWRDVCKRCWBHBT-UHFFFAOYSA-N 470.708 6.756 0 40 JKAB COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(C)c(C)cc1C)c1ccccc12 2483499 HJOBGGRIMPDWOT-UHFFFAOYSA-N 481.570 5.424 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2F)CCCC4)c1 2626803 OYWSFGNEGMZQMW-UHFFFAOYSA-N 493.629 5.813 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c(C)c1 2658889 CVBHJUBBLXYHPV-HXUWFJFHSA-N 454.530 5.044 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccnc3Cl)nc3cc(Cl)ccc3c2=O)cc1 2662251 WHKLJLLXDXVRMU-UHFFFAOYSA-N 471.369 5.127 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccc(Cl)cc3)nc1SCC(=O)N(C)c1ccccc1)O2 2693280 APFGJTYFPBHMRX-UHFFFAOYSA-N 488.012 6.557 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)NCCC1=CCCCC1 2725789 PCTCLFZNVVNRQU-UHFFFAOYSA-N 450.583 5.231 0 40 JKAB Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCc3cccc(C(F)(F)F)c3)n2n1 2969694 RQCIIVCTZMGCSB-UHFFFAOYSA-N 482.535 5.714 0 40 JKAB Cc1ccc(NC(=O)OCC(C)(C)N2C(=O)CS[C@H]2c2ccc(Cl)cc2Cl)cc1 3064718 YRLSDSUXXOMCPD-IBGZPJMESA-N 453.391 5.903 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3c(Cl)cccc3Cl)c3ccccc3n2)cc(OC)c1OC 3212184 NKIABTZPXMAJCU-UHFFFAOYSA-N 483.351 6.487 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)ccc1Cl 3212913 JUCPKMCXKZWMKG-UHFFFAOYSA-N 484.021 5.751 0 40 JKAB Cc1noc(C)c1COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O 3261989 QWABMIWNLXBXKD-OUKQBFOZSA-N 467.481 5.007 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2Cc3ccccc3C2)sc2c1CCCC2 3267775 QRNVQPQIXVGFEM-UHFFFAOYSA-N 470.598 6.011 0 40 JKAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ncc(Cl)cc1Cl 3316455 XXXIXTZEXBCPGV-UHFFFAOYSA-N 485.302 5.176 0 40 JKAB aggregator CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3nnnn3-c3ccccc3C)cc2)cc1 3338333 RACLLDSGTRPYJB-UHFFFAOYSA-N 487.629 6.181 0 40 JKAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccc(CC)cc2)nc2ccccc2c1=O 3368897 VHYQGVCIGIJHSF-UHFFFAOYSA-N 459.571 5.078 0 40 JKAB CN(C(=O)c1cc2n(n1)[C@H](c1ccccc1)C[C@H](c1ccccc1)N2)c1ccc(OC(F)(F)F)cc1 3623464 DTEIWHBSMFULMC-VWNXMTODSA-N 492.501 6.205 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccccc1OCC)N(C(C)=O)c1ccccc1-2 3655228 XYPHKTQPHDATOM-RUZDIDTESA-N 478.618 6.054 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 4018822 HVAKYCKRURBOMM-NQMWRYRRSA-N 450.530 5.304 0 40 JKAB Cc1ccc2cc([C@@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1 4171897 UEBIRPFOIZUUNF-NRFANRHFSA-N 451.935 5.330 0 40 JKAB aggregator CC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)cc1 5944654 UYWKQMJWGWAQND-UHFFFAOYSA-N 461.612 6.125 0 40 JKAB Cc1cc2cc(CN(Cc3cccs3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1C 6320897 MHHHSYAWZRGHOE-LJQANCHMSA-N 461.656 5.844 0 40 JKAB CCn1c(CNc2cccc(Cl)c2)nnc1S[C@@H](C)C(=O)Nc1cccc(Cl)c1 6878531 OFNUSKGEJBKSTK-ZDUSSCGKSA-N 450.395 5.336 0 40 JKAB COc1ccc(OC)c(-c2csc(N(CCc3ccccc3)C(=O)Cc3ccccc3)n2)c1 6924674 GYCRCZNBUWSDKZ-UHFFFAOYSA-N 458.583 5.646 0 40 JKAB COc1cccc(C(=O)c2sc(Nc3ccc(C)cc3C)c(S(=O)(=O)c3ccccc3)c2N)c1 8611341 VDYBXIGTGWJSIZ-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB O[C@@]1(C(F)(F)F)CC(c2ccc(Br)cc2)=NN1c1nc(-c2ccccc2)cs1 8711466 DLGSDXKDEORJSM-GOSISDBHSA-N 468.298 5.438 0 40 JKAB Cc1ccc(-c2csc(N3N=C(c4ccc5ccccc5c4)C[C@@]3(O)C(F)(F)C(F)F)n2)cc1 8750745 TYCRJKFXZGUCFS-XMMPIXPASA-N 485.506 6.475 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(OC)cc2)CC1=O 8755317 AMLVWPQESKBDHO-OAQYLSRUSA-N 455.558 5.207 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)CN(CCCc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789541 XYWSVNIUEPYGSY-IEWVHIKDSA-N 491.635 5.395 0 40 JKAB biogenic O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1sc2cc(Cl)ccc2c1Cl 8831085 KNFWJFDRCWFYBS-UHFFFAOYSA-N 456.376 6.084 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)oc2c1 8832002 ICDITJOMPRRKRF-UHFFFAOYSA-N 454.570 7.177 0 40 JKAB COc1c(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc2ccccc2c1Br 8832261 HZTHYAVIJIMRMC-UHFFFAOYSA-N 459.554 6.823 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)cc2)c1 8832958 LJWNWDSHGWDIGQ-UHFFFAOYSA-N 495.604 5.953 0 40 JKAB CCc1cc(I)ccc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1 8835509 UZYAIGFAYLQBQW-UHFFFAOYSA-N 482.387 5.015 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)COc4ccc(C5CCCCC5)cc4)ccc3o2)cc1 8903033 LKVXCSOFCPDLTM-UHFFFAOYSA-N 468.597 7.683 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCC1CCC(C(=O)O)CC1 8918019 UCZUVQLUSGALCV-OICRRXMMSA-N 477.686 5.427 0 40 JKAB biogenic Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1cccc(OCc2ccccc2)c1 8919359 XRKCKYWBPXRJTF-UHFFFAOYSA-N 450.563 7.103 0 40 JKAB CC1(C)[C@H](N(O)C(=O)NC2CCCCC2)N(C2CCCCC2)C(=O)N1Cc1ccc(F)cc1 8934555 ZVUXOYDTHITILB-QFIPXVFZSA-N 460.594 5.234 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2-c2ccc(Cl)cc2)c1 9308256 SPPNLNVHXLICRU-UHFFFAOYSA-N 478.961 5.356 0 40 JKAB CC(=O)c1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCO4)o2)cc1 9317224 ARFZTKHFADJRTL-UHFFFAOYSA-N 468.465 5.383 0 40 JKAB O=c1c2ccccc2nc(/C=C\c2cc(Br)ccc2O)n1-c1cccc2ccccc12 9327362 FXFJXSDTLJIRNM-QINSGFPZSA-N 469.338 6.177 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3ccco3)s/c(=N\c3ccccc3)n2C[C@@H]2CCCO2)cc1 9357283 JIOTVLMRBPJMQC-UMQBKLLPSA-N 459.571 5.782 0 40 JKAB CN(C(=O)Nc1cccc(NC(=O)N(C)C23CC4CC(CC(C4)C2)C3)c1)C12CC3CC(CC(C3)C1)C2 9359983 IHMQSPZSQGOZOL-UHFFFAOYSA-N 490.692 6.552 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(-c2ccccc2)cc1 9366825 BSZLAKARPCFNPW-UHFFFAOYSA-N 482.428 6.512 0 40 JKAB O=C(c1sc2ccccc2c1Cl)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 9454538 PZNYRRNXNVCRDN-HNNXBMFYSA-N 454.400 5.038 0 40 JKAB C[C@@H](CNC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1)c1nc2ccccc2n1C(F)F 9467232 NKCQFBWBZKWHRK-IBGZPJMESA-N 485.538 5.877 0 40 JKAB COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccc(C)cc1 9471183 OGXBBBBIJBUPHG-LPYMAVHISA-N 462.958 5.006 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)Nc1cc(Cl)c(Cl)cc1Cl 9659358 ZKZSURKAGBEYOY-UHFFFAOYSA-N 459.554 6.580 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1 9672534 OVUYQYQQVYBICU-LJQANCHMSA-N 497.624 5.367 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)c3cccc(Cl)c3)C3CCCCC3)n2)cc1OC 9698542 LJRFYCNUHYQVFD-UHFFFAOYSA-N 455.942 5.382 0 40 JKAB C[C@H]1Cc2ccccc2N1Cc1cc(=O)c(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)co1 9716656 BSPHLPMCMDDEFC-AWEZNQCLSA-N 492.881 5.281 0 40 JKAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 9873841 IBYVMOXBABWOJW-NDEPHWFRSA-N 465.509 5.038 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCc3c(F)cccc3Cl)cc2)n2ncnc2N1 9906884 YGZQFCNRWWRJAX-XMMPIXPASA-N 489.938 5.577 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nnc1-c1ccccc1F 9985173 PAOISWNJPWAPCL-UHFFFAOYSA-N 486.922 6.143 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)[C@H]2c2cccs2)cc1 10083277 WOOGEDYYBMLXLM-BVAGGSTKSA-N 487.625 5.028 0 40 JKAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc23)c1 10272447 KTCKKBWBSUTHPF-VWLOTQADSA-N 482.527 5.802 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1 10333503 APKFEMVVSRQJOW-UHFFFAOYSA-N 488.584 5.311 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1C 10338046 WCRVLGHCYXWGOY-UHFFFAOYSA-N 452.576 5.281 0 40 JKAB COc1ccc(-n2c(SCc3nc(-c4cccs4)oc3C)nnc2-c2ccncc2)cc1 10394944 KLQNBEGNUWUJJB-UHFFFAOYSA-N 461.572 5.655 0 40 JKAB Cc1nc(COc2ccccc2C(=O)OCC(=O)NC2c3ccccc3-c3ccccc32)cs1 11189167 ZVFWBVXYVICXFD-UHFFFAOYSA-N 470.550 5.074 0 40 JKAB Cc1c(C(=O)Nc2ccc3ccc(=O)oc3c2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1 12274501 LZSFZQKPGGPKHE-UHFFFAOYSA-N 497.898 5.396 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)c2n1 12520646 JQZIUZYLLSQKFP-FQEVSTJZSA-N 489.790 5.522 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 12607195 SKYKZJCWMGHPEK-OAHLLOKOSA-N 468.554 5.244 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 12607197 SKYKZJCWMGHPEK-HNNXBMFYSA-N 468.554 5.244 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc3n(-c4cccc(C)c4C)c(=O)c4ccccc4n23)c(C)c1 12609478 CKNNBPDSLIQFJL-FQEVSTJZSA-N 497.624 5.386 0 40 JKAB Cc1ccc([C@@H](C(=O)NCc2cccs2)N(C(=O)c2cccs2)c2ccc(F)cc2)cc1 12635785 ZILWSPYZRZIMFL-QHCPKHFHSA-N 464.587 5.962 0 40 JKAB CCN(CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl 12703888 BUQYRVCJPBWMCW-UHFFFAOYSA-N 469.029 5.564 0 40 JKAB COc1ccc(C(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1OC 12704277 WQDMOOJIKNBFPX-VWLOTQADSA-N 496.604 5.347 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1 12817861 BRGWSQIDPGQGAD-QGZVFWFLSA-N 482.993 5.121 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1)c1ccc(-c2ccccc2)cc1 12843165 XCYHUBFCTBSHIM-UHFFFAOYSA-N 465.572 6.067 0 40 JKAB CCCCCOc1ccc(OC(=O)c2ccc(C)c(S(=O)(=O)N(CC)c3ccccc3)c2)cc1 13128834 OTEAGWYBNJAQLE-UHFFFAOYSA-N 481.614 5.998 0 40 JKAB CCn1c(/C(Cl)=C/c2ccc(Cl)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 13150336 NXFRUHWXQYZSAY-RGEXLXHISA-N 464.418 5.621 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494543 DEXUATIRAYGRHG-DEOSSOPVSA-N 472.637 5.082 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1 13497711 MUQNHYCKLKXJEQ-AREMUKBSSA-N 495.044 5.980 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498646 QRUMXSNTOILEPY-RUZDIDTESA-N 478.641 5.170 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc2c3c4c(sc3nc(C)n12)C[C@H](C)CC4 13499691 DEVUBYFMGFVYHT-GFCCVEGCSA-N 451.621 5.120 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2ccc(C(C)C)cc2)cc1 13503505 MCWOZXMJZPGPFU-HHHXNRCGSA-N 474.601 6.167 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)n(-c2ccccc2)n1 13525571 JRIFNFZCAVVJSN-UHFFFAOYSA-N 482.610 5.635 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 13583537 MNDPNIJNAGZROV-UHFFFAOYSA-N 460.477 5.099 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13676936 FEIJCCZCJCYFTL-GFCCVEGCSA-N 496.243 5.481 0 40 JKAB CCCCN(CCCC)CCCNCc1ccccc1OCc1ccc(Cl)cc1Cl 13733409 DKGDEKWHNQMZGE-UHFFFAOYSA-N 451.482 6.954 0 40 JKAB COc1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 13937372 SVJSXBQJGQBEPT-UHFFFAOYSA-N 482.414 5.612 0 40 JKAB Cc1ccc(-c2nn(Cc3cccc(C(F)(F)F)c3)c(-c3ccc(C)cc3)c2Br)cc1 13960587 JURACFQNTFRXBN-UHFFFAOYSA-N 485.347 7.664 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)CN[C@@H](c1ccc(C2CCCCC2)cc1)C(C)C 14141524 OCSQXCXIMWQNIZ-HHHXNRCGSA-N 451.611 5.627 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NCc1ccc(-c2nc3ccccc3o2)cc1 14277970 QTUPOXMYSNHMKD-SDNWHVSQSA-N 489.358 7.391 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3n2)cc1 14278473 SRKQVYSMIRLRGI-UHFFFAOYSA-N 477.008 6.521 0 40 JKAB CCc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 14291228 NLCHMXAKCOIGTQ-UHFFFAOYSA-N 461.993 5.426 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2C[C@@H](C)N(C(=O)c3ccco3)c3ccccc32)cc1 14607254 HLOJMIJUOUAVTF-QFQXNSOFSA-N 486.593 5.964 0 40 JKAB COc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1OC(C)C 15082283 RUZRZPPNSRGYMY-INIZCTEOSA-N 455.507 5.522 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NS(=O)(=O)c4ccc(C)c(C)c4)cc3s2)cc1 15838847 JILREUIYMRWBAF-UHFFFAOYSA-N 497.667 5.753 0 40 JKAB Cc1c(C(=O)Nc2nc(-c3ccc(Br)o3)ns2)oc2cc(Br)ccc12 15859964 RQJSCPVCKOGJGM-UHFFFAOYSA-N 483.141 5.630 0 40 JKAB Cc1c(-c2ccccc2)sc2nc(S[C@H](C(=O)c3ccccc3)c3ccccc3)[nH]c(=O)c12 15879584 HICXTXQTJAJWQR-DEOSSOPVSA-N 468.603 6.676 0 40 JKAB CCOc1ccccc1N1C(=O)C(c2ccccc2)=C(c2nc3ccccc3s2)[C@@H]1NC(C)=O 15913869 PPEDONMYLLRKAI-RUZDIDTESA-N 469.566 5.115 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccco1 15947511 ICGYICYANUNUIH-YEJXKQKISA-N 452.532 5.513 0 40 JKAB CCc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Oc5ccccc5)cc4)nccn3n2)cc1 16841664 DHPSXFAPVYXGAQ-UHFFFAOYSA-N 480.593 6.482 0 40 JKAB Cc1ccc(C)c(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 16903563 WWBACZTXBJAHMS-NZQKXSOJSA-N 490.003 5.267 0 40 JKAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1 17043605 YJYOFOWOAHJSGF-UHFFFAOYSA-N 461.417 5.289 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3ccc(Cl)cc3)n2)cc1Br 17195611 JQWFTEOYRFUVIC-UHFFFAOYSA-N 453.745 5.252 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)cc1)c1cc(Cl)ccc1Cl 17250240 KZPSKSKMBVNPBC-UHFFFAOYSA-N 463.321 5.620 0 40 JKAB CCc1ccc2c(c1)c(-c1ccc(Cl)cc1)c(C(=O)N1CCN(Cc3ccccc3)CC1)n2C 19894355 XUAUYAHJZIONAD-UHFFFAOYSA-N 472.032 6.019 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21 19933358 ICWZNSSSDPGMBM-JOCHJYFZSA-N 489.424 5.383 0 40 JKAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 20034816 PSNUYKJWZHFAJG-QFIPXVFZSA-N 472.994 5.554 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 20048147 DCQMPMWITABSBJ-UHFFFAOYSA-N 464.801 6.750 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1Br 20142382 LUTXFDSURCBLJQ-UHFFFAOYSA-N 450.716 5.506 0 40 JKAB CCOc1ccc(-c2cc(C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)c3ccccc3n2)cc1 20177006 NJPVMUKACSALPF-QYNNZWMWSA-N 454.614 6.635 0 40 JKAB CCOC(=O)c1nnc2c(-c3ccc(OC)c(OC)c3)c(C)nn2c1CSc1ccc(Cl)cc1 20633651 PJLQFSLEUONLLB-UHFFFAOYSA-N 498.992 5.239 0 40 JKAB CCC(C)(C)c1ccc(OC[C@H](O)CN2CCN(c3ccccc3)CC2)c(C(C)(C)CC)c1 20807369 RELFMXVEHMESRO-RUZDIDTESA-N 452.683 5.624 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(OC)c(OC)c2)cc1 20970220 SRFFTFBLSHASIN-SANMLTNESA-N 468.557 5.544 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1Cl 20975392 JPVMIRQGVOCVQN-ZDUSSCGKSA-N 466.752 5.384 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2cccc(Cl)c2)cc1 22276026 JPIGMCCBGWXVAM-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccc(C)c(Cl)c2)cc1 22277962 CUJUUSDOSJCGTJ-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccc(C)cc1 22324537 WZTLBUIYDZSXGZ-QHCPKHFHSA-N 499.032 5.046 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1C 22363108 SLPKZRAGIOMPBB-RUZDIDTESA-N 483.033 5.346 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H](CC)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 22515174 PRAQCSPYWPNJRD-DEOSSOPVSA-N 487.021 5.202 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c(C)c1 22526637 IDAAHGGSYSYORM-LJQANCHMSA-N 471.022 5.414 0 40 JKAB CCCCN1CN(c2nc3ccc(Cl)cc3s2)CN(c2nc3ccc(Cl)cc3s2)C1 22714362 DEVKDYAZUGUXBT-UHFFFAOYSA-N 478.474 6.514 0 40 JKAB Cc1noc(C)c1CC(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 23245233 CKFASTKTALXPMZ-HNNXBMFYSA-N 466.390 5.476 0 40 JKAB CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1c1nc2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2n1 27024177 APSJIGFGOJKHMM-BFABYBEPSA-N 492.815 5.671 0 40 JKAB COc1ccccc1[C@](O)(c1ccc(OCCC(C)C)cc1)[C@H](CN1CCOCC1)c1ccccc1 27242718 BELXYVCEEJINES-BVRKHOPBSA-N 489.656 5.472 0 40 JKAB Cc1ccc(OCC(=O)NC[C@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1 27742134 UPKVAZPOQUGQCX-JOCHJYFZSA-N 463.375 5.566 0 40 JKAB COCCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 28363116 LNPCFIDSJATOGC-UHFFFAOYSA-N 471.797 5.283 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(Br)c(O)c(Br)c1 32116505 DVNWCEFHEQZOAK-UHFFFAOYSA-N 469.944 5.485 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 32127436 DMWRRQIZWPHOJT-UHFFFAOYSA-N 487.968 6.437 0 40 JKAB C[C@@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 32186369 QPMUESLICCOUTH-JOCHJYFZSA-N 470.594 5.573 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 33939029 BHXNYXMSKAALSY-MXVWBRBISA-N 477.942 7.447 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 34714955 RNAXUSQALAUWEL-ZDUSSCGKSA-N 488.754 6.826 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1NC(=O)c1cccc(Cl)c1 34852253 PUCZOQUJDOJRDE-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB CC[C@@H](C(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 36127199 VRGJIDFFIAJMIA-BJKOFHAPSA-N 471.022 5.099 0 40 JKAB CC1(C)CC(NC(=O)[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)CC(C)(C)N1 36584568 VZAPSFVFTMKZJL-MHZLTWQESA-N 483.656 5.101 0 40 JKAB O=C(CNC1(c2ccc(Br)cc2)CCOCC1)Nc1ccc(N2CCCCCC2)cc1 40155687 PQRBRDLSKQFZFK-UHFFFAOYSA-N 486.454 5.064 0 40 JKAB Cc1ccccc1[C@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 44904230 AUAVMCMEBOTVSF-GAJHUEQPSA-N 491.440 5.362 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 59180628 MEFZJFPHPATTEO-UHFFFAOYSA-N 470.765 6.092 0 40 JKAB O=C(Nc1ccccn1)c1cc2cc(Br)ccc2o/c1=N\c1ccccc1Cl 67295087 KDAPBOAVYQVGOK-DAFNUICNSA-N 454.711 5.728 0 40 JKAB COc1ccc(Cc2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2-c2ccccc2)cc1 72191823 DQPFPAKPCIYMJN-QGZVFWFLSA-N 479.631 5.059 0 40 JKAB O=c1c2c(ncn1Cc1ccccc1Cl)c1cc(F)ccc1n2Cc1cccc(C(F)(F)F)c1 72328626 DYCMHEFENDDZDO-UHFFFAOYSA-N 485.868 6.259 0 40 JKAB COc1cccc(C(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2OC)c1 89467217 YZLJMKMGDLMZLM-JOCHJYFZSA-N 465.347 5.458 0 40 JKAB COC(=O)CN1C(c2ccc(N(C)C)cc2)=Nc2ccc(Br)cc2[C@H]1c1ccccc1 95618970 GILXIZKQAMUVRD-XMMPIXPASA-N 478.390 5.171 0 40 JKAB C[C@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C(=O)[C@H]12 101227500 ADOZJXDBDKWGTP-YDOVEJIGSA-N 479.532 5.095 0 40 JKAB CC(C)N(C(=O)CSc1nnc(COc2ccccc2F)n1[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2)C(C)C 102232605 ILBGOBJQQBINAV-XSDIEEQYSA-N 488.673 5.731 0 40 JKAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 102757144 LWODHHPUMNDSQK-FDFHNCONSA-N 453.325 5.353 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C2CCCCC2)cc1Cl 107644840 CVVAQCYJBPLWFQ-UHFFFAOYSA-N 485.433 5.273 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)O1 118918021 NNRLQJLRICHBII-JQNNZCACSA-N 499.736 6.412 0 40 JKAB O=C(O)c1ccc(CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)O)cc3s2)cc1 140268396 NZZVLIRIKNOWJU-DLBZAZTESA-N 470.572 5.116 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OCCSc2ccccc2)cc1)c1ccccc1 216321902 XLNNFNGFSYXUTK-QFIPXVFZSA-N 496.632 6.601 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222644735 BHTNNFFBRHKVOI-HHHXNRCGSA-N 460.593 5.680 0 40 JKAB C[C@H](C(=O)NCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222801915 OQLPELQINFZXPN-GOSISDBHSA-N 471.384 5.106 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222923467 GOBLQLSTNAYQMG-HXUWFJFHSA-N 462.615 5.023 0 40 JKAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl)c1ccc2c(c1)CCCC2 223071115 NKDKCTXVMHOOEL-VWLOTQADSA-N 489.081 5.521 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 223072949 CKKNGPWEMZCKPI-RTWAWAEBSA-N 490.398 5.252 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1C1CCCCC1 223116147 LBADBAVHIWYLTI-DHIUTWEWSA-N 472.441 6.954 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 223410367 LWMWIQKTVFWVHQ-HNNXBMFYSA-N 471.812 5.359 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1cccc(C)c1 223450718 QZMHFGWCZABENV-SANMLTNESA-N 478.633 5.144 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)cc1Cl 223478247 HOOGJKAZPYUWDZ-DNQXCXABSA-N 460.990 5.871 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223807364 QXPKIAFEMRPLCL-MUUNZHRXSA-N 491.075 6.586 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 224013428 ZVCSJHCZWJEPSL-AREMUKBSSA-N 478.633 5.225 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)ccc1C 224055545 OKDNZMVBFCHZCY-HHHXNRCGSA-N 472.629 5.157 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)ccc1NC(=O)C(C)C 224079510 QCJUUYXPIQNLKW-UIOOFZCWSA-N 496.640 5.347 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224109534 ZEAQGYQYWHHPHI-GOSISDBHSA-N 493.500 5.745 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 224290248 VPLBLZDZIAVWFO-RUZDIDTESA-N 463.021 5.437 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)c1 224314154 KVXFRBFPNLWDMT-URLMMPGGSA-N 474.633 6.819 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 224408209 RUMAOYSLCSQSCX-QFIPXVFZSA-N 497.850 5.892 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(COc3ccccc3C(C)(C)C)c2)CC1 224513809 CXINTRSWXCEGGB-UHFFFAOYSA-N 467.606 5.377 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)c1 224523219 RHHKXDVXGFWBNV-BJKOFHAPSA-N 483.622 5.668 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2nccs2)c1C 224557839 ISJPAUINVQYOOF-FGZHOGPDSA-N 461.616 5.131 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 224568300 ZOSODMZHJNHEHU-DEOSSOPVSA-N 489.081 5.697 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 224706208 PHSPQIHVSAJPID-QFIPXVFZSA-N 499.479 5.945 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 224775480 XASRAFNKEIPAAH-QFIPXVFZSA-N 481.489 5.974 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1C1CCCC1 224866996 WJLRFKQCISIQNL-ZEQRLZLVSA-N 467.038 6.151 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 224868675 ALUHFJSGWSOKJM-HXUWFJFHSA-N 485.839 5.605 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224905438 JOJFSPISHRMULQ-HXUWFJFHSA-N 497.466 6.459 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 224919303 IIRFFQNLCIBWOA-UHFFFAOYSA-N 486.877 7.332 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224924310 YPOQEEACIHOLJL-SANMLTNESA-N 463.021 5.356 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccco3)cc2Cl)CC1 224976427 MNSPFVABDHGEHU-XZOQPEGZSA-N 453.011 5.741 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 225135792 PGPFOGKELUMTOG-SJORKVTESA-N 467.462 5.559 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1nccs1 225337476 OCNSAHFTKBRIMR-ZEQRLZLVSA-N 489.670 5.910 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 225353562 JVOGHTSDLRVYEK-QHCPKHFHSA-N 495.447 5.495 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 225397805 UAUJRYRPRCBVFN-SANMLTNESA-N 497.010 5.414 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 225495327 BZCDMRPCYQZYFD-AUSIDOKSSA-N 461.071 5.853 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)N[C@H](C)CC)cc1OCC 225519086 VPULOGHSLIJOBS-RDGATRHJSA-N 482.665 5.447 0 40 JKAB O=C(CCc1nc(-c2cccc3ccccc23)no1)Nc1cc(Cl)ccc1Oc1ccccc1 225829981 BDDRMOOCYXEMBE-UHFFFAOYSA-N 469.928 6.907 0 40 JKAB O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1 225845231 FMDHMUIEHIRWEG-UHFFFAOYSA-N 495.044 5.186 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3sc(-c4ccccn4)nc3C)o2)c1 257206403 BDFSIXJIXPNXBM-QFIPXVFZSA-N 474.586 5.468 0 40 JKAB CC(=O)n1cc(CN2CC[C@@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)c2ccccc21 257234650 GUNINICQUYGEAX-LJQANCHMSA-N 459.615 5.644 0 40 JKAB CC(C)COc1ccc(C(=O)O)cc1-c1cc(-c2cccc(F)c2)n(CCc2ccccc2)n1 257330367 XOBLZZUOCLGOOL-UHFFFAOYSA-N 458.533 6.332 0 40 JKAB COc1cccc(-c2cc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCC[C@H]5N(C)[C@@H]4Cc3ccccc3)on2)c1 257336487 YORRZMXFFDPVQC-USOOOWIMSA-N 471.601 5.049 0 40 JKAB COc1cccc(C(=O)N2CCC[C@@H](Cc3cccc4[nH]ncc34)CC2)c1OCc1ccccn1 257337021 YRANVAWAXJSQLV-HXUWFJFHSA-N 470.573 5.031 0 40 JKAB CC1CCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCc3ccccc3Cl)n2)CC1 260712886 KRIMIKHLXLMGCF-SFHVURJKSA-N 473.090 5.089 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1NC(=O)c1ccccc1 408550684 GHBMUCUGWGDJBN-UHFFFAOYSA-N 486.593 5.339 0 40 JKAB CCOc1c(Br)cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1Br 408554165 BTAMQKZWQICMOA-KRWDZBQOSA-N 491.632 6.042 0 40 JKAB Cc1ccc(NC(=O)COc2cccc(CNc3ccc(Br)cc3C)c2)cc1Cl 408610142 NXWDHPMBKBSEGW-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccccc3)cc2)cc1C 408646548 PWGFCUTVQXZJJB-UHFFFAOYSA-N 460.530 5.386 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccccc2)n1 408696746 DZHLAPIYOQZTHN-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1 408696803 BZOPXDKGVQMMTB-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(Cc3ccccc3)OC2=O)cc1 408838557 GCXAKLKSZQQPFK-RCCKNPSSSA-N 476.326 5.516 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 408971629 KNNZKFFYOVKGGL-UHFFFAOYSA-N 483.395 6.063 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCC(=O)Nc2ccc(C)c(C)c2)=N1 408993338 WFJUWIZLIRDFPJ-SANMLTNESA-N 484.625 5.588 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(F)c3)cc2Br)C1=O 409013270 UDCAPOHRERQMDJ-NPNVKNKFSA-N 494.382 6.011 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(C(C)C)C3=O)cc2Br)cc1 409024507 ZOFGWVGMWZOTNF-YBFXNURJSA-N 489.391 5.220 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(C)cc4)C3=O)cn(Cc3ccccc3F)c12 409139469 NVERVNAQIGOPFT-MYYYXRDXSA-N 470.569 6.940 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C)cc1 409160370 HIEDOOLLEPZPRK-DEOSSOPVSA-N 465.546 5.528 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(C)cc2)nc1-c1ccc(Cl)c(Cl)c1 409197043 UQQOKYZYBMJIND-UHFFFAOYSA-N 461.414 6.979 0 40 JKAB Cc1cc(C2=N/C(=C/c3cccc(OC(=O)c4ccc(C(C)(C)C)cc4)c3)C(=O)O2)ccc1Cl 409197809 PJQVNCPAMLGWDP-LFVJCYFKSA-N 473.956 6.510 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(OCC)c2)C1=O 409214056 XIYCKHRPAYVUEU-HYARGMPZSA-N 487.549 5.183 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCCOc2ccccc2)C1=O)c1ccccc1 409227439 YLYOBOMYIXQAGJ-JJIBRWJFSA-N 459.523 5.064 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409247665 ACEHPOGLWKMTQY-UHFFFAOYSA-N 493.818 6.902 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409410774 PROVBIVJRVMCRL-UHFFFAOYSA-N 491.028 5.352 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(F)c(F)cc2OCC(=O)O)cc1-c1ccc(Cl)cc1 585264451 CJNOXHDVPFHXKH-UHFFFAOYSA-N 484.886 5.669 0 40 JKAB O[C@@]1(COc2ccc(Cl)c(Cl)c2)CCCN(Cc2cccc(OCCN3CCCC3)c2)CC1 585280760 SGIOEISNEFHAHC-SANMLTNESA-N 493.475 5.264 0 40 JKAB CC(C)=CCC/C(C(=O)O)=C1/[C@@H](O)C[C@@]2(C)[C@H]1C[C@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C 605692757 ZYPQPWJLUKNCQX-LPUBBVHMSA-N 474.682 5.095 0 40 JKAB in-vitro Cc1noc(C)c1-c1cc(C(=O)[C@@H]2CCCO2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1 642813709 JVJJZWIZNYVCGD-IBGZPJMESA-N 451.523 5.330 0 40 JKAB CC(C)c1cccc2c1OC(C)(C)[C@H]1C[C@H](C(=O)O)[C@H](COc3ccc(C(C)(C)C)cc3)O[C@H]21 643550368 WCQTZXGEYVMVRS-JAYJDBRPSA-N 466.618 6.505 0 40 JKAB CCCn1cnc2cc(C(=O)N3CCCCCCCN(C(=O)CC(C)C)c4ccccc4C3)ccc21 643553332 MEBBBBBCTGOVBX-UHFFFAOYSA-N 488.676 6.432 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCN1C(=O)CCc1ccccc1 643564595 UWAHEJRUVOGSAY-DEOSSOPVSA-N 450.623 5.197 0 40 JKAB C[C@@H](CO)NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CCC(C)(C)C)CCCCCO2 643575116 BQJGIVUETWLDAM-QFIPXVFZSA-N 466.666 5.189 0 40 JKAB COC(=O)[C@]12CCC3=C(CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@]34C)[C@H]1CC(C)(C)CC2 1077995393 HVJLCVYGDWRBEN-WIBDTVFISA-N 456.711 7.076 0 40 JKAB biogenic O=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc(Br)cc1 683820 DDGCAVBTFCYYOK-UHFFFAOYSA-N 488.794 5.482 0 40 JKAB O=C(CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)N1CCCCC1 1014179 UKXXJCPNXCNRRI-UHFFFAOYSA-N 461.612 5.219 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(C)c2C)o1 1333657 WUNGCBCWJLWJPG-RUZDIDTESA-N 450.604 5.642 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccc(Cl)cc1 1463825 RFTDVTHOVNYUNM-UHFFFAOYSA-N 462.885 5.666 0 40 JKAB biogenic O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cc(Cl)ccc1Cl 1882923 OXZVHPIJDRYOBF-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB Cc1cc(=O)n2c(C(=O)Nc3ccc(C)c(Cl)c3)c(C(=O)Nc3cccc(C)c3C)sc2n1 1907031 FFPDYFPNRQWMJW-UHFFFAOYSA-N 480.977 5.148 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3cc(C)ccc3C)cc12 2184820 CBJBXJYIJQLBST-UHFFFAOYSA-N 495.984 6.250 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccccc2F)cc1 2212597 QRUVPZKJFHVHRN-UHFFFAOYSA-N 462.550 5.430 0 40 JKAB O=c1c2c3c(sc2nc(SCCc2ccccc2)n1C1CCCCC1)-c1ccccc1CC3 2296249 PXUQREKSZWUURG-UHFFFAOYSA-N 472.679 7.064 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)c4ccccc4)ncnc3c2c2c1COC(C)(C)C2 2412246 KQXNUUAECDAJRD-UHFFFAOYSA-N 477.655 6.264 0 40 JKAB O=C(COC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)Nc1nc2ccccc2s1 2636064 LQSZEBHGLCMUIT-UHFFFAOYSA-N 471.947 5.059 0 40 JKAB CCOc1ccc(C(=O)c2cnc3ccc(Cl)cc3c2S(=O)(=O)c2ccc(CC)cc2)cc1 2713715 BULINAMWMQOOAD-UHFFFAOYSA-N 479.985 5.913 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3c([nH]c4ccccc43)c2=O)cc1 2720819 FUIQWRNCEIJOSV-UHFFFAOYSA-N 498.608 5.613 0 40 JKAB COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1c(C)ccc(C)c1C 2889795 SYRDNEBVRRCJBW-UHFFFAOYSA-N 488.403 5.907 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1 2922386 YVRVJWCKFVLETB-NSHDSACASA-N 454.423 6.339 0 40 JKAB O=c1c2cc(N3CCCCC3)ccc2nc(SCc2ccc(Cl)cc2)n1Cc1ccccc1 2974106 KOHIHIZICAXELH-UHFFFAOYSA-N 476.045 6.381 0 40 JKAB O=C1N/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)N1Cc1ccc(F)cc1 3005395 VBLQBVZOOOGGNN-BKUYFWCQSA-N 481.321 5.260 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4cccc(I)c4)c3)nc2c1 3205746 LCIAGPKTFJQXFM-UHFFFAOYSA-N 468.294 5.969 0 40 JKAB CCN(C(=O)COC(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1)c1cccc2ccccc12 3216574 YVRZGLPMSNAFNC-UHFFFAOYSA-N 467.521 5.642 0 40 JKAB O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)NC(c1ccccc1)c1ccccc1 3235550 ZQMSKJFPHBMZQQ-UHFFFAOYSA-N 453.922 5.756 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1N1CCN(c2ccccc2)CC1 3254779 FCMGUCRYBCMYPT-UHFFFAOYSA-N 479.989 5.154 0 40 JKAB O=S(=O)(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cc(C(F)(F)F)ccc1Cl 3348369 USDJVLTZYZBPRT-UHFFFAOYSA-N 470.904 5.145 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1 3357914 CRYOLHQECGJYMM-NTCAYCPXSA-N 470.523 5.180 0 40 JKAB CC(C)CC(=O)Nc1ccc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 3435821 QORIPQKZWATBBT-UHFFFAOYSA-N 499.036 5.805 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1-c1ccccc1)C(=O)Nc1ccc(F)c(F)c1F 3477806 NBLOXUYEJLLWNL-CYBMUJFWSA-N 472.467 5.610 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCc1ccccc1 3663410 LGDTXQYITXQQKO-ULJHMMPZSA-N 455.554 6.306 0 40 JKAB CCOc1ccc(C(=O)NC[C@@]2(C)C[C@H](NC(=O)c3ccc(OCC)cc3)CC(C)(C)C2)cc1 4113347 PPTXMZLFJZSZMA-DFHRPNOPSA-N 466.622 5.229 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 4178318 VOYNULGGQDAYBA-ODTCIBSJSA-N 498.619 7.011 0 40 JKAB COc1ccc2c(c1)CN([C@@H](C)[C@H]1CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]13C)CO2 4742280 JVEDHWWWBFCUKI-SPEGKSIMSA-N 467.694 6.255 0 40 JKAB in-vitro COc1ccc(N2C(=O)[C@@H]3c4[nH]c5c(C)cccc5c4[C@H]4CC[C@@H](C(C)(C)C)C[C@@H]4[C@H]3C2=O)cc1 5941059 NDBYGEVBXBDENB-YDCFRCGWSA-N 470.613 6.318 0 40 JKAB Cc1ccc(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4cc(C)ccc4n3)cc2)c(C)c1 6195328 KLAWDIPKUBSYAN-UHFFFAOYSA-N 458.565 7.218 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cc(-c3cccs3)nc3c(C)cc(Br)cc23)c1 8384127 GEXPMEYPIHJDJO-UHFFFAOYSA-N 451.389 6.903 0 40 JKAB O=C1OC(c2cccc3ccccc23)=N/C1=C\c1cccc(OCc2ccccc2Br)c1 8430963 GLQPROCZNOMEMF-XYGWBWBKSA-N 484.349 6.526 0 40 JKAB O=C(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)NCc1ccc(Cl)c(Cl)c1 8781788 RHIRRTAPLAZVLO-WUXMJOGZSA-N 491.212 6.665 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)N(c4ccc(OC)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789058 OYDYUNXWGOFPMH-IADCTJSHSA-N 465.553 5.568 0 40 JKAB biogenic Cc1cc(Br)ccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1 8852096 QSKLAJZQXSBCFV-UHFFFAOYSA-N 494.411 5.265 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(OCc4ccc(C)cc4)c3)NC2=S)cc1 9189169 LWVGJWVTHQBBFM-HZHRSRAPSA-N 474.582 5.244 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCC(=O)c3cc(C)sc3C)cc2)cc1 9224152 SWRZRBZQNHNLQQ-UHFFFAOYSA-N 456.589 5.076 0 40 JKAB COc1ccc(-c2nnc(SCc3cccc(Br)c3)n2-c2ccc(Cl)cc2)cc1 9309030 XTSQODGPQJWOLY-UHFFFAOYSA-N 486.822 6.651 0 40 JKAB O=C(CSc1nc(O)cc(CSc2ccc(Cl)cc2)n1)n1c2ccccc2c2ccccc21 9310731 NVJIRZRNKJLKSW-UHFFFAOYSA-N 492.025 6.668 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(NC(=O)/C=C/c2ccccc2)s1 9334745 RQVCTQOPQYCLTP-BUHFOSPRSA-N 452.605 5.046 0 40 JKAB Cc1cc2oc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)cc(=O)c2cc1Cl 9360867 HKICCHVCKNMWLH-UHFFFAOYSA-N 461.927 5.290 0 40 JKAB O=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9424682 YVRDOUXCRIGPGV-AWEZNQCLSA-N 488.845 5.691 0 40 JKAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1 9445401 ZECVVSKTKADFRW-GOSISDBHSA-N 475.570 5.310 0 40 JKAB COc1ccc(CN(C)C(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1F 9464714 VXGDHYQMXNQLCN-UHFFFAOYSA-N 490.453 5.143 0 40 JKAB Cc1ccc(-c2c3c(nc4sc5c(c24)CCCC5)-c2ccccc2O[C@H]3c2ccccc2)cc1 9539857 RAFRZJLTKXHHCA-PMERELPUSA-N 459.614 8.299 0 40 JKAB COC(=O)c1cc(Br)cc(Br)c1NC(=O)c1oc2ccccc2c1C 9540064 AGCQWAQJUHZPGP-UHFFFAOYSA-N 467.113 5.305 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cc4ccc(O)cc4o/c3=N\c3ccc(C)c(O)c3)sc2c1 9635633 LTGOPIYXMFMIAX-RFBIWTDZSA-N 487.537 5.646 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1cccs1 9671169 FPKSRYROEMXQPN-CQSZACIVSA-N 455.996 5.014 0 40 JKAB Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 9891874 YKRCSGOFVYVALR-UHFFFAOYSA-N 469.397 6.334 0 40 JKAB CCc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3c(F)cccc3Cl)c2=O)cc1 9959709 XORKCUSMNBLVMK-UHFFFAOYSA-N 464.949 5.770 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3-c3ccccc3)cc2C)cc1 10315262 ASBHNXSEWCDFOH-UHFFFAOYSA-N 456.567 6.024 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1)c1cccc(Cl)c1 10333670 ZFIUHJCHEOPANT-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 11115109 SVDXQQFSEAOXSG-PMACEKPBSA-N 481.927 5.875 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccccc2)cc1 11197326 LLOFELSUMLAQNM-UHFFFAOYSA-N 464.978 5.717 0 40 JKAB O=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@@H]1[C@@H](S2)[C@H]2CC[C@@H]1C2)Nc1ccccc1 11612359 BGPYFUTVJQCLFC-LLAJYAIDSA-N 483.058 5.854 0 40 JKAB COc1ccc(-c2c/c(=N\c3ccc(N4CCCC4)cc3)c3cc(Br)ccc3o2)cc1 12082724 BNSOJWFIMZHOKY-ZZIIXHQDSA-N 475.386 6.704 0 40 JKAB Cc1ccc([C@@H](C(=O)NCc2cccs2)N(C(=O)c2cccs2)c2cc(C)ccc2C)cc1 12635751 AOGYOZPEPCFGFG-VWLOTQADSA-N 474.651 6.439 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(NC(=O)c2cccnc2SC)c1 12757498 WQNVKRSXWOHYDP-UHFFFAOYSA-N 489.594 5.018 0 40 JKAB O=C(CN1CCCCC1)Nc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 12759390 RJBDUGHKPUNXMH-UHFFFAOYSA-N 455.989 6.647 0 40 JKAB CCCCN1C(=O)C[C@@H](C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)[C@H]1c1ccc(OC)cc1 12786487 IJTGVNVEOYLCLM-ISKFKSNPSA-N 465.594 5.008 0 40 JKAB Cc1ccc(OC(F)F)c(C(=O)CSc2nc3sccc3c(=O)n2-c2ccccc2)c1 12788457 NUBYEKQLYLYEEV-UHFFFAOYSA-N 458.511 5.332 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4nc5ncccc5o4)cc3)o2)cc1Cl 12855528 MRMCANTXNIFWHL-ACCUITESSA-N 455.901 6.764 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)C(c1ccccc1)c1ccccc1 12855826 SCWCRVFNWRGCMV-UHFFFAOYSA-N 497.586 6.341 0 40 JKAB O=C(Cc1coc2cc(O)ccc12)OCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 12981778 JRYGXSURBMNTTN-JOCHJYFZSA-N 459.523 5.104 0 40 JKAB CC(C)C[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1ccccc1 13073021 TUZGQWLIKQUAEQ-DHIUTWEWSA-N 482.625 5.259 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)c3ccc(Br)s3)o2)cc1 13112319 ONRXDKRCXWXCAU-UHFFFAOYSA-N 452.399 5.382 0 40 JKAB CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNc3ccc(OC(F)(F)F)cc3)cc12 13564675 ZWWBAVOMWXDKNK-UHFFFAOYSA-N 456.468 5.522 0 40 JKAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N2CCC[C@H](C)C2)cc1)S(=O)(=O)c1ccccc1 13674526 NXQXRCVIBNSASK-FQEVSTJZSA-N 497.060 5.916 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13678513 GZDSARHAFQGJLJ-CYBMUJFWSA-N 495.350 5.193 0 40 JKAB Brc1cncc(-c2nnc3sc(C=C(c4ccccc4)c4ccccc4)nn23)c1 13691263 BBJMWZSGYUGVHP-UHFFFAOYSA-N 460.360 5.599 0 40 JKAB O=c1oc2c3c(ccc2cc1-c1ccc(OC(F)(F)F)cc1)OCN(Cc1ccccn1)C3 13728760 HGMWUGGCEHJGHU-UHFFFAOYSA-N 454.404 5.106 0 40 JKAB c1ccc(C2=NN(c3ccc(C4Sc5ccccc5S4)cc3)[C@@H](c3ccccc3)C2)cc1 13757353 UUDGAQSOCRPLKP-RUZDIDTESA-N 450.632 7.939 0 40 JKAB Cc1ccc(NC(=O)c2ccc(Br)o2)c(NC(=O)c2ccc(Br)o2)c1 13843320 XLJVYGXPXUVARG-UHFFFAOYSA-N 468.101 5.211 0 40 JKAB Cc1ccc(C)c2sc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)nc12 14270821 VMYQRUQIWPSMRL-ZRDIBKRKSA-N 468.003 6.353 0 40 JKAB CCn1cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)c2ccccc21 15019404 CEPZQTMUYWTMRV-UHFFFAOYSA-N 467.598 5.896 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(Cl)cccc3Cl)cc2)cc1 16293386 HSHRECVTOMBMSE-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB C[C@H](Nc1nc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)nc2ccccc12)c1ccccc1 16576957 LJSSMVSAPKQHSO-IBGZPJMESA-N 471.992 5.419 0 40 JKAB CCOC(=O)c1c(NC(=O)CCCc2nc(-c3ccccc3)no2)sc2c1CC[C@H](C)C2 16683084 CYSXNZBSACWGBM-HNNXBMFYSA-N 453.564 5.061 0 40 JKAB C[C@H](NC(=O)C[C@@H](C)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 19831358 PACWPPZKIUYVHD-RPBOFIJWSA-N 483.656 5.214 0 40 JKAB Cc1cc(C)c2nc(C(F)(F)F)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1 19880381 UDXFKODATXHQBY-UHFFFAOYSA-N 476.546 6.177 0 40 JKAB O=c1[nH]c2cc3c(cc2c(-c2ccccc2I)c1-c1ccccc1)OCCO3 20096423 LHHISLWUVLPGLX-UHFFFAOYSA-N 481.289 5.238 0 40 JKAB COc1ccc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)cc1-c1ccc(CO)o1 20143653 VMOUTDQNCWTONQ-UHFFFAOYSA-N 467.477 5.473 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)ccc1-c1ccc(CO)o1 20143656 MNCMJZNDWKGBFX-UHFFFAOYSA-N 451.478 5.773 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 20239155 GEFFDKSRLAXDTQ-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)CC2)c1C 20417723 JNCDZRQLWCISDU-UHFFFAOYSA-N 465.553 5.210 0 40 JKAB O=C1C[C@@H](c2cccc(Cl)c2)Cc2nc3nc(SCc4ccc(Cl)cc4)nn3cc21 20796342 CWPCDLKTHPLPQJ-HNNXBMFYSA-N 455.370 5.636 0 40 JKAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1ccc(Cl)c(Cl)c1 22111232 MGCYQPNQOCPMTP-UHFFFAOYSA-N 488.400 5.641 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)cc3Cl)c(Cl)c2)cc1 22516904 JTGTXIJEHAYMNJ-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3cc(C)c(C)cc3C)cc2)c1 22536899 HFTHRONCXBSIJU-QFIPXVFZSA-N 480.630 5.286 0 40 JKAB O=C(c1ccco1)N1N=C(c2cccs2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1cccs1 23190935 JLKPZOMMHKCBGS-HXUWFJFHSA-N 470.579 6.247 0 40 JKAB Cc1ccc(C(=O)NCC2(NC(=O)OC(C)(C)C)CCCCCC2)cc1NC(=O)c1ccco1 24493689 NAZXAGZZXDIHJT-UHFFFAOYSA-N 469.582 5.188 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1Sc1ccccc1 28208543 XTFGCCRMAXRVGX-UHFFFAOYSA-N 466.628 5.194 0 40 JKAB CCc1ccc(N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 30853608 BSJRZJXHSWWNJF-SSEXGKCCSA-N 498.648 5.659 0 40 JKAB CCOC(=O)c1ccc(N2Cc3ccccc3/C(=C\c3ccc(Br)cc3)C2=N)cc1 31776101 ZMWRHGGKKFWJLQ-FEVQRPFOSA-N 461.359 6.164 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc3ccccc3c2)ccc1NC(=O)c1cc2ccccc2o1 32112026 IMXORBUGWXJEQJ-UHFFFAOYSA-N 479.561 6.274 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc2c(c1)OCO2 32127471 FNSPWDNQJPDRDO-UHFFFAOYSA-N 451.891 5.004 0 40 JKAB CCN(C(=O)COc1ccc(C(C)(C)C)cc1)[C@H](c1ccc(OC)cc1)c1c[nH]c2ccccc12 32622414 MJPSCSWGHJASBX-GDLZYMKVSA-N 470.613 6.491 0 40 JKAB COc1ccc(C(=O)N[C@H](C(=O)Nc2nc(-c3c(C)[nH]c4ccccc34)cs2)C(C)C)cc1 32986006 PENHDNABXSSARQ-QFIPXVFZSA-N 462.575 5.002 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 33645681 VMCOPAWRNHOWCX-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2cccc(Cl)c2)o1 33870089 YFYVPCYVBNLLFE-UHFFFAOYSA-N 460.386 5.980 0 40 JKAB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(Cl)cc1 34715289 GDPSMJGGXMHFFH-STBIYBPSSA-N 452.945 6.007 0 40 JKAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S 35040001 WJIVMJKVSHXFNK-HAKPAVFJSA-N 480.951 5.353 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1 35288791 PUJNZHZKECTQRA-MUUNZHRXSA-N 479.580 5.383 0 40 JKAB O=C(NCc1ccc(F)cc1Cl)C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1 35528039 OJEMXHPEZPYHCN-UHFFFAOYSA-N 491.954 5.124 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1[C@@H](C)Oc1ccccc1 39967167 KQBWCEOANDLEMB-OAHLLOKOSA-N 475.412 5.240 0 40 JKAB Cc1ccc(C)c(OCCn2c([C@H]3CC(=O)N(c4c(C)cccc4C)C3)nc3ccccc32)c1 40252425 WREQZSWNUYDQSI-QHCPKHFHSA-N 453.586 5.869 0 40 JKAB Cc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccc(C(C)(C)C)cc1 45890946 PKRAWXVBLFTELY-UHFFFAOYSA-N 454.206 5.960 0 40 JKAB CCCc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2nc3nc(C)cc(C)c3c2n1 54219942 UQNSXMUYSZHSLG-UHFFFAOYSA-N 494.643 5.201 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)C(C)(C)Oc3ccc(Br)cc3)cc2s1 57312817 BYDDNQHTUOTFQI-UHFFFAOYSA-N 476.396 5.594 0 40 JKAB O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl)c1cccc2ccccc12 59483893 KNRQHFAIYGTWBE-UHFFFAOYSA-N 490.968 5.306 0 40 JKAB CCOc1ccc(CNC(=O)c2scc(-c3ccc(C)cc3)c2-n2cccc2)cc1OCC 64472617 YDCZBMSMCBHVOV-UHFFFAOYSA-N 460.599 6.242 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985570 KTIVFZUXZFMZLK-DEOSSOPVSA-N 499.032 5.541 0 40 JKAB CC(C)n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc2c(c1)OCCCO2 64987219 IBBDHZRVGOLHSH-UHFFFAOYSA-N 458.971 5.072 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(F)cc1Cl 67292431 SMLYHIXEJDNGRS-UZGAPFOWSA-N 479.733 5.129 0 40 JKAB COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)C4(C)C)N(C)CC3)OCO2 72330370 KFDBHIJGICYITQ-HTAPYJJXSA-N 463.618 5.739 0 40 JKAB biogenic COc1ccc(OC)c([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c1 72332611 YFGYSEQFPCILSJ-XUZZJYLKSA-N 465.347 5.709 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@@H]4CCCc5c4[nH]c4ccccc54)c(C)c3cc12 96222481 QMOHVTSBVFOJQM-HSZRJFAPSA-N 454.526 5.682 0 40 JKAB biogenic Cc1ccc(C23C[C@H]4C[C@H](C2)CC(c2csc(NC(=O)c5ccc(Cl)cc5Cl)n2)(C4)C3)cc1 100491625 VTNVBHLOHCWTKW-HVRNZWLGSA-N 497.491 7.800 0 40 JKAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 101078976 GZLGLBXVRQSDAT-SJBKTWHCSA-N 453.325 5.353 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2ON1c1ccccc1 102752290 XIHVMRAZUQUDDW-CCDWMCETSA-N 471.944 5.489 0 40 JKAB CC(C)(C)c1ccc(OCCOc2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cc2)cc1 106681449 RRSBYEQVRLKNDJ-XHPQRKPJSA-N 487.621 6.678 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)o1 106688097 HNVDJGALCAGWKE-JAIQZWGSSA-N 453.903 5.843 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)o2)c(Br)c1 106691172 QNCSEBOIDFUATH-JAIQZWGSSA-N 472.335 6.393 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc1 106695902 LPLHKFRICKHWOA-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB CN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)N(C)C1=S 111673128 FKRRBMXAUOQZBJ-OCKHKDLRSA-N 474.811 5.135 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1 138565611 QPDYPEMJRCYFAI-DHJUGAMNSA-N 455.526 5.239 0 40 JKAB COC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 205816086 RLIUDBSKWRHYDD-UFWORHAWSA-N 475.353 5.206 0 40 JKAB O=C(N[C@H]1CCCc2ccccc21)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 216231184 NKGSFIDWNORYET-LSYYVWMOSA-N 456.611 5.311 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2)cc1 216299174 DIWWBWSMBNFGHY-UHFFFAOYSA-N 483.033 5.544 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 222835899 UOKVRMYTZDSVPK-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1C 223009639 HJGZKJGFROGDJX-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223124202 MUKADTOBZXNMMK-DNQXCXABSA-N 461.587 5.433 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223139783 ANVNUWLZFNRPOY-SFHVURJKSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(OC)cc1 223470787 PLIITUFPUALKIY-QDPGVEIFSA-N 472.629 5.101 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223486346 YJLCQXYYQRPZKK-RUZDIDTESA-N 497.010 5.251 0 40 JKAB O=C(NCCC1=CCCCC1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223493971 UQVJCKOABQNGIR-WJOKGBTCSA-N 498.642 6.535 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 223540730 GVIGRHJQYVTPHL-QFQXNSOFSA-N 479.020 5.274 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 223852922 WPDJLSHMSCPBOB-HSZRJFAPSA-N 493.475 6.219 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223913415 YBKAYHIFNYCQIZ-CLJLJLNGSA-N 489.044 6.547 0 40 JKAB Cc1c(Br)cnc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)c1Cl 223986798 CBKYHCFXXARMFO-UHFFFAOYSA-N 473.267 6.258 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccc(C(C)(C)C)cc3)c2)cc1 224187344 FTAZRMVATGQVQS-UHFFFAOYSA-N 489.612 6.781 0 40 JKAB COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccc(-c2ccccc2)cc1 224220641 CCPAARBNEZNBRR-UHFFFAOYSA-N 491.631 7.036 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224225575 UGWRWRVTNKSAOH-HHHXNRCGSA-N 456.630 5.401 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1C 224281747 CSFXESSVFNHWJB-DQEYMECFSA-N 494.447 7.442 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224383203 VRCJMINJKIAVLW-SVBPBHIXSA-N 488.056 7.604 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1COc1ccc(Cl)cc1 224505351 ZEYFVYCVTLGKEA-UHFFFAOYSA-N 497.931 5.143 0 40 JKAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224596593 YJEHBELGCPEFST-NRFANRHFSA-N 467.462 5.213 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC2CCCC2)cc1 224596991 GUKCOIQEQITUJP-AREMUKBSSA-N 450.623 5.056 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 224610472 QMXINWIAXLFLPQ-LJQANCHMSA-N 471.022 5.284 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)cc1 224663229 HYISLBGDDZOQCH-WDYNHAJCSA-N 494.664 7.113 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)cc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224819320 CJTFGENAYBFBDG-HHHXNRCGSA-N 472.629 5.155 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 224909678 UJMKOQPLSPYAJV-UHFFFAOYSA-N 472.850 6.942 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1ccccc1-c1ncc(-c2ccc(OC)cc2OC)o1 224934756 ZHRYOYZRUZAHKX-UHFFFAOYSA-N 458.470 5.065 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 225060024 JBNVBZHGTGYKGY-HKBQPEDESA-N 496.695 6.773 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1Cl 225136379 UCCHBRRGHXXGGA-XZOQPEGZSA-N 482.053 5.889 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21 225166302 NCSJLNPQBDPBFB-UHFFFAOYSA-N 478.445 5.801 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 225281898 BNTRJGBQIHHSNB-UONOGXRCSA-N 473.803 5.660 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225298012 WCWGLWZTYCAZRH-DEOSSOPVSA-N 491.503 6.557 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(-c2ccccc2)c1)Nc1ccccc1F 225621684 HDLJJAYVRSAULC-UIOOFZCWSA-N 485.588 5.013 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)cc(C)c1Cl 225626305 PPIBEHTZEYRASI-MRXNPFEDSA-N 485.839 5.584 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 225685107 UFZVLNVKODUIPU-FDDCHVKYSA-N 479.448 5.875 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 225695697 SVNBHBBQCKSMOL-JPYJTQIMSA-N 463.449 5.875 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 225743939 MNAVCLXSQYNYLO-MBSDFSHPSA-N 463.449 5.875 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1cccc(OCc2ccccc2Cl)c1)c1ccccc1 225777304 SLRHAZUEESWPQW-FQEVSTJZSA-N 484.983 6.662 0 40 JKAB Cc1nnc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)n1C1CC1 229666907 OWPFIZAXZIDVPR-FFRNZRKMSA-N 495.699 5.960 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4ccncc34)CC2)cc1NCc1ccccn1 257214391 CLUNPHHUTJLFMG-HSZRJFAPSA-N 464.613 6.035 0 40 JKAB COc1cccc(Cc2cncc(C(=O)N3CCC[C@@H](c4ncc(Cc5ccccc5)o4)C3)c2)c1 257246037 ISDYLKJBVMOROQ-XMMPIXPASA-N 467.569 5.280 0 40 JKAB Cn1c(COCC(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21 257298301 RLCKCAXSBHOIED-QFIPXVFZSA-N 497.521 5.253 0 40 JKAB CNC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)C2(c3cccc(F)c3)CCCC2)C1 257339483 ZBYKHUQOGLZZFF-KRWDZBQOSA-N 450.579 5.228 0 40 JKAB CC[C@H](NC(=O)[C@H](CC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260934998 NYLNSNJXJZPVTL-GOTSBHOMSA-N 497.488 5.684 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408555238 FOIDEMRCYGBAPY-HSZRJFAPSA-N 486.593 5.672 0 40 JKAB CCCOc1c(Br)cc(CNc2ccc(Br)c(Cl)c2)cc1OCC 408559163 UOAHMVONUYNAOY-UHFFFAOYSA-N 477.624 6.665 0 40 JKAB O=C(COc1ccc(CNc2ccc(Cl)cc2)cc1Cl)Nc1ccc(Cl)c(Cl)c1 408559481 ZXYQHLQJWODHBU-UHFFFAOYSA-N 470.183 6.930 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccc(Cl)cc1 408586241 MCWUCEAEZWTSDP-UHFFFAOYSA-N 485.049 5.910 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 408594570 IMGBLTRKLCLXSP-UHFFFAOYSA-N 460.603 5.884 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Cl)ccc1OCC(=O)Nc1ccccc1 408614036 XKQPPNHXCMNJLB-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 408645839 LOBDBFJIUKNSJH-UHFFFAOYSA-N 482.536 5.654 0 40 JKAB O=C(NCCSC1CCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704688 RLOHBRIIWOLMEQ-RUZDIDTESA-N 489.106 5.910 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12 408719240 AZWGGCXBNNRFSK-TYMAPWMDSA-N 489.615 6.409 0 40 JKAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 409026924 HDLLPGGKPDLABQ-UHFFFAOYSA-N 497.773 5.076 0 40 JKAB CCc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409028076 JPRCYFXGPXFUKY-UHFFFAOYSA-N 487.419 5.154 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 409056858 OQMALRGTXGOOME-HAHDFKILSA-N 496.426 7.018 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(I)c1OCc1ccccc1F 409122420 YHEHMNACSWPGGZ-UHFFFAOYSA-N 491.344 6.329 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C1=O)Nc1ccccc1Cl 409236904 GUHYWQUATSZJDV-YBFXNURJSA-N 473.337 5.928 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409241461 XQSHYAQJWUWJQI-WSDLNYQXSA-N 480.923 5.468 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)N1c1ccccc1 409347491 PZMKTENYABIRDG-SANMLTNESA-N 459.376 7.359 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1Br 409364712 YGLPZNUNQLFMTI-UNOMPAQXSA-N 460.349 5.157 0 40 JKAB C[C@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCC(=O)O)Cc3cccc(F)c3)ccc2O1 585266442 BTTLLUNNNWNBAO-MHZLTWQESA-N 499.941 5.672 0 40 JKAB Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)NC(C)C 585267738 WSKKMRBOBIEEPI-RUZDIDTESA-N 463.025 5.703 0 40 JKAB CCCN(CC1CC1)C(=O)COc1cccc([C@@H]2OC[C@@H](c3ccccc3Cl)C[C@H]2C(C)C)c1 585295450 ZPHOHSSPMWVXIY-FSEMWLHASA-N 484.080 6.885 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583285 NVEGQRFWSSLHMC-NDEPHWFRSA-N 498.667 5.784 0 40 JKAB CN1CCCCCCCN(C(=O)c2cscn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584620 QKBFWDUDQFQDGZ-GGAORHGYSA-N 455.624 5.012 0 40 JKAB O=C(O)c1ccc2c(c1)CN(C1CCCC1)CCCCCCCN2C(=O)COc1ccccc1 2037949714 STNKAYLODDGXOB-UHFFFAOYSA-N 464.606 5.506 0 40 JKAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(-c2cccc(Cl)c2)o1 684427 LBHMJZRJODMSEI-HSZRJFAPSA-N 478.961 6.008 0 40 JKAB CN(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 857818 GKYXPGPXGIJVDG-UHFFFAOYSA-N 496.938 5.213 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)NCc2ccccc2)n1-c1cccc(Cl)c1 882826 ZJCJGPHTUOJMAT-UHFFFAOYSA-N 464.978 5.005 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 884681 HWTODGZNJGSUTI-UHFFFAOYSA-N 477.655 6.004 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccc(CC)cc2)cc1 921373 UVYUXFPQLUMKET-MHZLTWQESA-N 486.616 5.275 0 40 JKAB COc1ccc(-c2nnc(CSc3nnc(-c4ccncc4)n3C3CCCCC3)o2)cc1OC 924516 HHVFGXRPZCCBHK-UHFFFAOYSA-N 478.578 5.205 0 40 JKAB Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OCC(=O)c3ccccc3Cl)cc1)C2=O 992761 OJBFINYQOPCLDX-UHFFFAOYSA-N 484.895 5.037 0 40 JKAB CC[C@@]1(C)Cc2nc3nc(SCc4ccc(OC)cc4)n(-c4ccc(C)cc4)c(=O)c3cc2CO1 1296069 ZNWQZJNRNWTCOI-NDEPHWFRSA-N 487.625 5.631 0 40 JKAB COc1cccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(Cl)cc2)c1 1332231 GFNIEMPLHYLAQO-DEOSSOPVSA-N 490.922 5.305 0 40 JKAB CCOc1cccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccc(C)s2)c1 1365965 MXFDFTGZFGYEAL-FQEVSTJZSA-N 468.541 5.541 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(-c3nc4cc(CC)ccc4o3)c2)cc(OCC)c1OCC 1413920 TUYQCRLFPCUHRI-UHFFFAOYSA-N 474.557 6.506 0 40 JKAB CCCCCOc1ccc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 1761887 YJRFNOHJTNEVBH-MUUNZHRXSA-N 483.637 6.883 0 40 JKAB CCOc1ccccc1-c1csc(NC(=O)/C=C/c2ccc(OC)c(Br)c2)n1 1791169 XJEOMKSJNABHSU-PKNBQFBNSA-N 459.365 5.632 0 40 JKAB COc1cccc(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 1792809 DCBQOASQUUKBJK-UHFFFAOYSA-N 462.977 6.365 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC(C)C)cc1 2082570 QHHYYLALLSBRJP-QHCPKHFHSA-N 453.510 5.081 0 40 JKAB CCOc1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)cc(OCC)c1OCC 2085827 XVDAAJYLBPXOEM-UHFFFAOYSA-N 475.607 5.641 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccccc1OC(C)=O 2158206 HZJQLMAIJHAZAU-UHFFFAOYSA-N 485.561 6.436 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 2306548 JUGGCPSMXMXSTL-GZTJUZNOSA-N 462.221 6.072 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Br)c1ccc(Cl)cc1 2316781 YYRZUGBSWJPULN-UHFFFAOYSA-N 487.180 7.954 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](Sc1nnc(-c2cccs2)o1)c1ccccc1 2625466 WECGMAHGHSCQFF-KRWDZBQOSA-N 495.935 6.942 0 40 JKAB aggregator CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccc(Br)cc1F 2647727 GIALWUGZUZZQNO-UHFFFAOYSA-N 497.320 5.035 0 40 JKAB O=C(CNC(=O)c1ccccc1)O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 2660367 FYLMZWMXSSWYOL-OAQYLSRUSA-N 490.865 5.012 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccc(Cl)cc3)nc1SCC(=O)Nc1ccccc1F)O2 2693279 IYMWLISJRNINJZ-UHFFFAOYSA-N 491.975 6.672 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3C)[C@@H]2c2ccc(OCC)cc2)cc1 2762118 ICDWBNQWXXMQQM-DQEYMECFSA-N 479.960 5.759 0 40 JKAB CCOC(=O)C1=CN(c2ccc(C)c(C)c2)C=C(C(=O)OCC)C1c1ccc(Cl)c(Cl)c1 2774722 YULPBVSPXIDTJT-UHFFFAOYSA-N 474.384 6.108 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1 2915321 WPRKXLFREZGFBX-ZEQRLZLVSA-N 477.351 5.806 0 40 JKAB O=C(Nc1ccc(Oc2cccc3cccnc23)cc1)c1cc(Cl)cc(Br)c1O 3062726 VKSOBQNMAZMFBD-UHFFFAOYSA-N 469.722 6.401 0 40 JKAB O=C(N[C@@H](c1ccccc1)C(Cl)(Cl)Cl)N[C@@H](c1ccccc1)C(Cl)(Cl)Cl 3138937 CGVDWNUCPSQMJI-KBPBESRZSA-N 475.030 6.509 0 40 JKAB Cc1nn(C(=O)COc2cccc(OCCC(C)C)c2)c(C)c1Sc1ccc(Cl)cc1 3185242 XXBGKPDOOZGSJJ-UHFFFAOYSA-N 459.011 6.449 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1 3196379 LEEBSWYPHFIRBB-VIFPVBQESA-N 462.185 6.830 0 40 JKAB COc1cc(C(C)=O)ccc1COc1ccc(C(=O)OCc2ccccc2Cl)cc1OC 3258508 XKTBYIJXSAZCMK-UHFFFAOYSA-N 454.906 5.496 0 40 JKAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c2C1 3270084 ORWOFJPICGRICU-LBPRGKRZSA-N 477.870 5.222 0 40 JKAB Cc1cc2nnc(S[C@@H](C)C(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2c2ccccc12 3274324 WRSFHZANBQTXTA-NSHDSACASA-N 465.793 6.270 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1cccc(Cl)c1Cl)N1C(=N2)C=Cc2ccccc21 3290156 JOSQRVSYBAJQNO-VWLOTQADSA-N 491.809 7.807 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1)Nc1ccccc1Cl 3304758 FJNWPHVUMFARBS-UHFFFAOYSA-N 459.962 5.800 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)C(=Cc1ccsc1)C(=O)Nc1cc(Cl)cc(Cl)c1 3338265 ZWQLNSBAANOEMW-UHFFFAOYSA-N 486.207 7.023 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)NCc1ccc(Cl)cc1 3456722 BIUSRKCBIHPZMK-UHFFFAOYSA-N 484.408 5.160 0 40 JKAB COc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 3654347 MMMAQCZWJZBVPD-UHFFFAOYSA-N 483.567 5.022 0 40 JKAB Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2c1 6193770 SIYPEUUINDWSSW-AFMDSPMNSA-N 468.605 5.177 0 40 JKAB c1ccc(C2(c3ccccc3)N=N[C@@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3[C@@H]2N=NC3(c2ccccc2)c2ccccc2)cc1 8386481 PNBPQOGGSJZGIZ-VUSYKXIMSA-N 480.615 7.425 0 40 JKAB CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(C)cc1C 8439069 FTWPZIJZHKEGQZ-UHFFFAOYSA-N 457.548 5.057 0 40 JKAB CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)oc3ccccc23)n1 8612079 UXNQEZMHLUMPDN-UHFFFAOYSA-N 487.368 6.146 0 40 JKAB COc1ccc(-c2[nH]c(-c3ccc(SC)cc3)nc2SCC(=O)Nc2nccs2)cc1 8684523 DOMCPMYAFKEXJB-UHFFFAOYSA-N 468.629 5.662 0 40 JKAB aggregator NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)cc1 8685224 CWLNWIABJKAXPD-SDXDJHTJSA-N 497.576 5.068 0 40 JKAB aggregator CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cc(C)ccc3C)c2=O)OCCO4)cc1 8756916 OESYWCBRCJAANZ-UHFFFAOYSA-N 497.595 5.203 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccc(OC)cc3)CC2=O)cc1 8828249 RTRSIXGGTKNTLC-JOCHJYFZSA-N 469.585 5.597 0 40 JKAB O=C(Nc1ccc(NC(=S)NC(=O)c2cccc3ccccc23)cc1)c1cc2ccccc2o1 8831454 KQHPIASOIODYRM-UHFFFAOYSA-N 465.534 5.965 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Oc2ccccc2)cc1)c1cccs1 8836446 DIPLYOJQNITZAR-UHFFFAOYSA-N 474.567 6.028 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)cc1 8845347 WHEPCUCJZRVPQC-LJAQVGFWSA-N 497.595 5.758 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccc(Cl)cc3)CC2=O)cc1 8871472 FICJUQPOWJJJFJ-NRFANRHFSA-N 474.004 6.378 0 40 JKAB O=C(NCc1ccc(Cl)c(Cl)c1)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F 8873340 XHXGYKFRPNMXEP-UHFFFAOYSA-N 497.329 6.251 0 40 JKAB CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(CC)cc4)nc3cc2C)cc1Br 8900273 DWSWXPRVDHKCBW-UHFFFAOYSA-N 479.378 5.705 0 40 JKAB COc1ccc(-n2c(/C=C/c3cccc(C)c3)nc3ccc(I)cc3c2=O)cc1 9019188 WIMGNFNNTMAXGH-AWNIVKPZSA-N 494.332 5.478 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5Cl)nc4c32)cc1 9109403 IXHROEZLYILALN-XMMPIXPASA-N 490.950 6.892 0 40 JKAB COc1ccccc1CNC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O 9198969 RDPFDZJNYIRXIM-UHFFFAOYSA-N 461.558 5.711 0 40 JKAB Cc1cccc(-n2c(SCc3nc4ccsc4c(=O)[nH]3)nnc2-c2ccccc2Cl)c1 9217989 GXQKGOSGZNSUMZ-UHFFFAOYSA-N 465.991 5.486 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cccc(OCC(C)C)c4)cc3n2)cc1 9226455 DDPUFFNNMVHBGU-UHFFFAOYSA-N 477.008 6.704 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)COc4cccc5ccccc45)cc3n2)cc1 9226819 KDMSRSLRGNJUAI-UHFFFAOYSA-N 464.569 6.242 0 40 JKAB Cc1cccc(-n2c(SCC(=O)NCc3ccccc3)nc3c(c2=O)[C@H]2CCCC[C@H]2S3)c1 9232045 VXTBPHONFLALME-LEWJYISDSA-N 477.655 5.081 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(F)c(Cl)c4)o3)C2=O)cc1 9234360 KBSWPXCUDLVHGC-RGVLZGJSSA-N 470.909 5.723 0 40 JKAB COCCn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nnc1-c1cccc(C)c1 9245560 DWFQXWGHGYTYLI-UHFFFAOYSA-N 458.587 5.445 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccc(Cl)cc2)cc1 9309468 HPEXBTMNPWHLRW-UHFFFAOYSA-N 468.941 5.466 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nc(C(F)(F)F)nc3ccccc23)c2ccccc2)c1 9335819 QZPIHGCOZWKVRO-OAQYLSRUSA-N 481.499 6.323 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@@H]3c2ccccc2OC)cc1 9345955 MNMFHRVDERAKQB-JWQCQUIFSA-N 472.932 5.161 0 40 JKAB O=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1ccccc1C(F)(F)F 9404458 XRIFJJOPYRLVCS-UHFFFAOYSA-N 481.499 6.683 0 40 JKAB CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cccc(C(F)(F)F)c2)cc1 9414084 ULYZTXZFJXBJIY-UHFFFAOYSA-N 468.431 6.355 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@H]3c2ccc(SC)cc2)cc1 9487437 BXZVKVIABSWGMI-DQEYMECFSA-N 489.000 5.875 0 40 JKAB CC(C)[C@@H](C)NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 9490905 CMVNEWWWMOYTFF-LJQANCHMSA-N 450.652 5.780 0 40 JKAB CCCCCCOc1ccccc1/C=c1\sc2nc(-c3ccc(C(C)(C)C)cc3)nn2c1=O 9499215 VKDJWYORLRNNJP-NKFKGCMQSA-N 461.631 5.622 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 9548866 ONIBAAVTXVLHIA-GOSISDBHSA-N 480.636 5.495 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3cc(-c4cccs4)nc4ccccc34)o2)nc2ccsc12 9582976 XCNXVMOSILFETM-UHFFFAOYSA-N 475.580 5.604 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(SCc2ccccc2F)s1 9600070 WXYMVLOYRCPYRR-UHFFFAOYSA-N 460.943 5.839 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3nnc(-c4ccccc4OC)o3)n2)cc1 9644598 KIVOMOHUBNWRRU-CQSZACIVSA-N 466.588 5.550 0 40 JKAB COc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc(Br)c1OCc1ccccc1 9728251 DZQDMALNKDFKRR-UHFFFAOYSA-N 497.389 5.126 0 40 JKAB C[C@@H](NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F)c1ccccc1 9781137 WVCYMMICQFYOKM-CSMYWGQOSA-N 466.866 5.827 0 40 JKAB CCOc1ccc(Nc2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3ccc(C)cc23)cc1 9838615 UCOPKJUEUBCNKE-UHFFFAOYSA-N 452.963 6.172 0 40 JKAB Cc1nc(-c2ccc(NC(=O)c3ccccc3SCC(=O)NCc3ccco3)cc2)cs1 9952232 USPOUXDPYOLJRN-UHFFFAOYSA-N 463.584 5.372 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cccs1 9961527 FJHOECUCTDEUQA-UHFFFAOYSA-N 462.600 5.076 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1)c1cccc(Cl)c1 10327151 UAMNHBLCIWDXBM-UHFFFAOYSA-N 482.911 5.577 0 40 JKAB C[C@@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1C)C(=O)NC12CC3CC(CC(C3)C1)C2 10867243 JQISJTYEKIMWKQ-LYTYMJBXSA-N 485.700 5.289 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4c(s3)-c3cccc5cccc-4c35)CC2)cc1 11127854 WBJFEYGWNMQVIM-UHFFFAOYSA-N 489.622 5.292 0 40 JKAB CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccccc3Oc3ccccc3)nc12 12140985 LQHVWTKDXQBFNW-UHFFFAOYSA-N 475.614 6.086 0 40 JKAB C(=C/c1nc2c(ccc3ccccc32)s1)\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 12533461 WMVKPOMKCKTSFX-CAPFRKAQSA-N 499.635 8.778 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 12555765 UYCFBKYRHMVDHN-KRWDZBQOSA-N 481.543 6.173 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NC12CC3CC(CC(C3)C1)C2 12631634 MHBWQJFPLREHOV-UHFFFAOYSA-N 480.033 5.216 0 40 JKAB CCN(CC)C(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2sc3c(c12)CC[C@@H](C)C3 12636539 WLTXVYGDBYOYBY-UYTITELCSA-N 483.747 6.244 0 40 JKAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(-c2ccco2)nc2ccccc12 12658359 MYBKYRXBDXRDHE-UHFFFAOYSA-N 454.526 5.133 0 40 JKAB COc1ccc([C@H](CCNC(=O)C[C@H](c2ccc(C)cc2)c2ccc(OC(C)C)cc2)C(C)C)cc1 12661661 BSCKYWUJJUGJHT-FIRIVFDPSA-N 487.684 7.259 0 40 JKAB biogenic COc1cc(OC)cc(C(=O)Nc2c(-c3cc(=O)oc4ccc(C(C)C)cc34)oc3ccccc23)c1 12896114 WCDFZOKUCLHYDY-UHFFFAOYSA-N 483.520 6.599 0 40 JKAB biogenic C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc(C(C)(C)C)cc4)c23)C1 13038067 ZLBDMOYCCUERPN-QGZVFWFLSA-N 451.636 5.738 0 40 JKAB COc1ccc(CCn2c(C)cc(-c3csc(CC(=O)Nc4cccc(C)c4)n3)c2C)cc1 13039710 GNUYBANTVJGRQI-UHFFFAOYSA-N 459.615 5.969 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13064614 GRRHGRWRZGTLDA-VWLOTQADSA-N 462.642 5.533 0 40 JKAB CCc1cccc2c(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccc(Cl)cc3)c[nH]c12 13101644 NBLOJWMPGLNNPZ-UHFFFAOYSA-N 473.985 6.058 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)cc1 13102026 BGUAOMGYRNVVIO-UHFFFAOYSA-N 494.012 7.588 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)c1C 13108387 YRNGRKOSJNMLDM-UHFFFAOYSA-N 485.531 6.226 0 40 JKAB O=c1[nH]c(CSc2nnc(NC[C@@H]3CCCO3)s2)nc2scc(-c3ccccc3Cl)c12 13128854 NGKBGQWNPWQJHL-NSHDSACASA-N 492.051 5.040 0 40 JKAB CCc1ccc(N2C[C@@H](C(=O)N(c3ccc(CC)cc3)c3nc4ccccc4s3)CC2=O)cc1 13129187 XTSOFYKNGRKOCM-NRFANRHFSA-N 469.610 6.139 0 40 JKAB O=C(Nc1ccccc1Cl)Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl 13145912 RKCDIVZHPISMRF-UHFFFAOYSA-N 470.765 6.092 0 40 JKAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1C 13499134 WZUSHYPBRRGLCJ-AZGAKELHSA-N 492.668 5.015 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500277 DPUOFJVQXMMIFT-AREMUKBSSA-N 486.664 5.328 0 40 JKAB Cc1cccc(C)c1NC(=O)N(CCN1CCOCC1)Cc1cc2cccc(C)c2nc1Cl 13561976 OZCKDAASQIUFQD-UHFFFAOYSA-N 467.013 5.180 0 40 JKAB Cc1c(CCC(=O)NCCCN(C)C)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 13626008 HHWBWBQYCUESEB-UHFFFAOYSA-N 466.965 5.169 0 40 JKAB COc1ccc(C)cc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 13936115 WIPUQBDFISMURW-UHFFFAOYSA-N 461.996 5.267 0 40 JKAB Cc1ccc([C@H]2C3=C(N=c4s/c(=C\C=C\c5ccccc5)c(=O)n42)c2ccccc2CC3)cc1 13940142 CNJPZXHKCDJEGL-HVLGOZKJSA-N 460.602 5.292 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1N=C(c2cccs2)C[C@H]1c1ccco1 14070636 KAIVBCKTCLFOHY-IBGZPJMESA-N 493.589 5.544 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 14273067 ZZFUIZCSUMOXBW-UHFFFAOYSA-N 455.297 6.009 0 40 JKAB C[C@@H](OC(=O)c1cc(Br)c(Br)s1)C(=O)Nc1ccc2ccccc2c1 14358085 YVAHKZJJBOJEJZ-SNVBAGLBSA-N 483.181 5.610 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3)cc2)c1 14398032 KLOOHXUJKXNNSH-UHFFFAOYSA-N 458.967 5.247 0 40 JKAB CC1(C)C[C@@](C)(c2ccccc2)c2cccc3c2N1C(=O)[C@@]31SCC(=O)N1c1ccc(F)cc1 14671833 RNHLIPJSNDVXNT-NSOVKSMOSA-N 472.585 5.593 0 40 JKAB Cc1nn(-c2nc3ccccc3s2)c2c1[C@H](c1cccc(C(F)(F)F)c1)SCC(=O)N2 15084910 ZIRQTKLOIJVEET-SFHVURJKSA-N 460.506 5.584 0 40 JKAB CC[C@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccccc1 15305843 XXKMPSOWEGGEBU-BYXVTNLJSA-N 475.338 5.614 0 40 JKAB O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)c1cccs1 15379121 SKFLNFHSSWILBS-UHFFFAOYSA-N 453.492 5.102 0 40 JKAB CC(C)(C)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 15838092 ZCEBSCQPDMQMFO-DEOSSOPVSA-N 495.019 5.011 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)ccc12 16042200 YECQZWNXGKOFNB-OAQYLSRUSA-N 465.546 5.095 0 40 JKAB biogenic COc1ccc(Cl)cc1NC(=O)CSc1nccn2nc(-c3cccc4ccccc34)cc12 16840639 NRQHXVJQFPOFCU-UHFFFAOYSA-N 474.973 5.942 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1 18523380 JUBPXNLEXYGAQP-MRXNPFEDSA-N 482.071 5.116 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)c1 19856239 AQACWTHDZVFEEJ-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCOc1ccc(Br)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20177104 ZSTYTOVAYAWHAK-UHFFFAOYSA-N 479.418 5.395 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 20244263 NQWVJIWDOBDMOE-XMMPIXPASA-N 471.409 6.062 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1 20411891 XLSABEOUVRFOHZ-UHFFFAOYSA-N 471.604 5.167 0 40 JKAB c1ccc(C(c2ccccc2)N2CCN(c3nc4sc5c(c4c4ncnn34)CCCC5)CC2)cc1 20478349 SVBXICSUJKMUTG-UHFFFAOYSA-N 480.641 5.129 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CCC2)Nc1ccccc1Cl 21604984 CWJNZYJJRYFBFA-BMRADRMJSA-N 472.928 6.154 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1cccc(Cl)c1 21937282 YORUWESRUVNNMD-YADHBBJMSA-N 489.000 5.822 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1)c1ccccc1 22429389 LBBHNNJCMVUGSL-JOCHJYFZSA-N 456.995 5.111 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 22525238 CTPGRTCVGVIYMZ-UHFFFAOYSA-N 454.617 5.326 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 22579757 ZVQXOHCRZMEBOX-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(C)c(NC(=O)c2ccco2)c1 23077613 YVOYBVDRMNJHMJ-UHFFFAOYSA-N 478.936 5.596 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)n1Cc1ccccc1 24139734 GNNPGIJRKKXABJ-FQEVSTJZSA-N 486.641 5.814 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608661 AMJIPVXLCZECIE-UHFFFAOYSA-N 485.005 5.313 0 40 JKAB FC(F)(F)c1ccc2c(c1)nc(SCc1nnc(-c3ccccc3)o1)n2Cc1ccccc1 25396977 HSLDHEWYWZHBHQ-UHFFFAOYSA-N 466.488 6.446 0 40 JKAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1 25955920 QHRDYNKPHJCOPS-UHFFFAOYSA-N 456.395 5.059 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1 27903923 VNXMYZIJMJIVGY-UHFFFAOYSA-N 466.360 5.693 0 40 JKAB CCN(CC)[C@@H](CNC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12)c1ccc(C(C)C)cc1 28403057 TZMOHQSSIBUNBP-HKBQPEDESA-N 495.667 6.847 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 30937892 YDTCUPSZFFMRLF-LJQANCHMSA-N 471.453 6.995 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H]3CCN(S(C)(=O)=O)c4cc(Cl)ccc4O3)ccc21 30945372 GDLMYSSQTQJQPW-XMMPIXPASA-N 498.004 5.024 0 40 JKAB CCCOC(=O)c1cc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)ccc1Cl 32124685 ZJSSXTLMKVSWNW-UHFFFAOYSA-N 466.921 5.446 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1[nH]c3c(c1C)C(=O)CC(C)(C)C3)CC2 32674392 RXBJDGGBIPTVKA-VWLOTQADSA-N 478.614 5.345 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N[C@@H]3CC4(CCN(C)CC4)Oc4ccccc43)cc12 32676326 MGHLDWMBWFUTQM-JOCHJYFZSA-N 472.614 5.113 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](C)SCc1csc(-c2cccc(Br)c2)n1 32779071 SQIFDTOXXFBDFU-HNNXBMFYSA-N 461.450 6.450 0 40 JKAB CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)ncn2)cc1 33311937 LDCZBZGBXQRHME-UHFFFAOYSA-N 499.659 5.013 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 35241060 ZFQAOMAQGURLNJ-KAWPREARSA-N 480.004 6.716 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 35570625 KAVKWHJDPYCYQA-PWGQJFPFSA-N 479.705 7.575 0 40 JKAB CCOc1cccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 38771611 SUHSZHNMMCVWGL-AREMUKBSSA-N 481.017 5.443 0 40 JKAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)O[C@H](Cn1cncn1)c1ccc(Cl)cc1 40155004 WEIZLANLGJILKG-LJQANCHMSA-N 489.384 5.527 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1 57316545 LDIHBQXCCLJOJV-LHHJGKSTSA-N 483.431 6.037 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)c1 57428528 UWVBEPNZZKCZDQ-UHFFFAOYSA-N 467.641 5.517 0 40 JKAB CCOc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OC)ccc1OCc1cccc(C)c1 59227837 GABLEWJWWDQOTG-AREMUKBSSA-N 488.609 5.076 0 40 JKAB Cc1ccc(-n2nc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c3ccccc3c2=O)cc1C 64950053 SLKVVMMKSIXMFM-UHFFFAOYSA-N 462.431 5.738 0 40 JKAB Brc1cccc2c(-c3nnc(-c4cccc5c(Br)cccc45)o3)cccc12 73634407 YJBTUSPRLWVVTE-UHFFFAOYSA-N 480.159 7.235 0 40 JKAB C[C@@H]1CCCC[C@H]1n1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nnc1-c1cccnc1 89927843 OIKRQLMGYCDNKD-UZUQRXQVSA-N 472.614 5.979 0 40 JKAB Cc1c(Nc2ccc(/C=C3/C(=O)Nc4ccc(Cl)cc43)cc2)c(=O)n(-c2ccccc2)n1C 96766572 KFCBJKBUSSNICO-HYARGMPZSA-N 456.933 5.374 0 40 JKAB C[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 101192524 PAHKVTMROASHBS-XQAQDONZSA-N 461.315 5.865 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@H]12 101201312 HKRQPUCSUHNIGE-ZSRGRNNSSA-N 489.615 6.409 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 103718782 HYNYXASNQDVYLP-JTQLQIEISA-N 450.766 5.369 0 40 JKAB COc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccc(Br)cc2)C1=O 106724518 LOAYOFDAKCGCNN-SXGWCWSVSA-N 483.181 5.457 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccccc3OCc3ccccc3F)C2=O)cc1 106783891 NRJQHDCUDFTMIU-JLPGSUDCSA-N 463.530 5.828 0 40 JKAB Cc1ccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1Cl 106972005 NSHDCPOBSPVFIU-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB Cc1nn(-c2ccccc2)c(O)c1C(c1c(C)nn(-c2ccccc2)c1O)[C@H](C)c1ccccc1 108423345 BRDKBOBCGHREID-LJQANCHMSA-N 464.569 6.022 0 40 JKAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C 118929351 IQSIHGTXMZKONQ-FJSKJVMBSA-N 490.681 5.708 0 40 JKAB Cc1nc(Cl)cc(Nc2ncc(C(=O)Nc3c(Cl)cccc3COC(=O)C(C)(C)C)s2)n1 140062130 WKKVZUBQGQRYLY-UHFFFAOYSA-N 494.404 5.634 0 40 JKAB in-vitro O=C(O)c1ccc(CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)cc3s2)cc1 140267911 NZZVLIRIKNOWJU-SJORKVTESA-N 470.572 5.116 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O)N1CCCCC1 205804752 DNPIRZKVQRQKNK-LDADJPATSA-N 464.465 5.014 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)cc1 214205686 YBGKTSQVQSQOOD-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1Cc1ccccc1F 214363999 BTOBHJBMNNJCGX-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 223021662 URRSJSVXLJXOTC-MRXNPFEDSA-N 451.394 5.013 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCc1ccc(OC)cc1 223123988 SZDWPXZTCZTEIN-SANMLTNESA-N 479.020 5.057 0 40 JKAB CC(C)CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223212273 GFBUNRJTZQAXKU-NDEPHWFRSA-N 474.620 5.561 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 223271662 CUFARSBRTQXRBH-XMMPIXPASA-N 454.680 5.567 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1S(=O)(=O)Nc1cccc(C)c1C 223292688 SWIIPGPZUNFAKC-UHFFFAOYSA-N 478.599 5.183 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 223315679 HGSMCCWKMNSBIG-FQEVSTJZSA-N 467.462 5.808 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 223378261 LWHZQHQETSDQQV-SFHVURJKSA-N 481.489 5.869 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccccn1 223551450 NMWAHGRHMPFVAV-PKTZIBPZSA-N 479.030 6.047 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 223763977 XIPPJCWRKPRCFK-LXFBAYGMSA-N 474.620 5.540 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223828739 OFBHYFXOJAOZEN-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 223831842 UKQGVKWMCZUDFR-KRWDZBQOSA-N 479.473 5.703 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 223896985 UKLVMOORSRJFDQ-JOCHJYFZSA-N 465.421 5.404 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 224010983 QIMNSZFFJOKRCV-GOSISDBHSA-N 493.500 6.011 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1cccc2ccccc12 224151314 GNPOPRNFLNJBTO-HKBQPEDESA-N 492.663 6.247 0 40 JKAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1SCc1ccc(Cl)cc1 224188164 PIVUFEXHDYPBIP-GOSISDBHSA-N 452.019 6.917 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 224265844 YNQIESOUCPRKFY-GOSISDBHSA-N 465.421 5.342 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224282386 HXVAHVHABTVCCJ-MHZLTWQESA-N 456.630 5.401 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 224284746 VIGDLFVSIPWPLG-AREMUKBSSA-N 479.020 5.194 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1 224362423 JZEDNOVCQYWNSZ-CLJLJLNGSA-N 453.615 5.627 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 224555135 AFNSOPABBOUZQY-OAQYLSRUSA-N 465.421 5.260 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cn1 224579202 HZGGIOXFWDCKET-DHIUTWEWSA-N 461.978 5.106 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 224582453 VZIDMTSQLUXWRR-ZEQRLZLVSA-N 496.419 6.834 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 224582599 VZIDMTSQLUXWRR-DNQXCXABSA-N 496.419 6.834 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1c(C)c(C)n(-c2ccccc2)c1C 224586922 GVSIXGOINIZEPA-SVBPBHIXSA-N 468.626 5.983 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)n1-c1cccnc1 224864987 FWSZFVHHXKACQD-GOTSBHOMSA-N 461.978 5.112 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 224892705 ZAUIVLDFFYDCDC-INIZCTEOSA-N 481.851 6.056 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)ccc1F 224915521 KNHKXFPGNAWPEZ-SXOMAYOGSA-N 470.617 6.422 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1c(Cl)cccc1Cl 224940850 NOMUKBLCZLVXHL-QFIPXVFZSA-N 465.421 5.124 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2-c2cccnc2)cc1Cl 224953968 CMZYPKYWFYCPJK-BJKOFHAPSA-N 476.005 5.415 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)N[C@@H](C)CC)cc1OCC 225083519 PVKCZARXATZLLV-FCHUYYIVSA-N 468.638 5.057 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 225173665 PZWZZDFTGBOJQU-SJORKVTESA-N 467.462 5.559 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 225211366 AEXARTNIUYTINI-SJORKVTESA-N 451.007 5.044 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225213623 JJIZICZWGXPKFT-DEOSSOPVSA-N 457.058 5.904 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225242985 DDUUMSZHDQLMIP-CVEARBPZSA-N 485.452 5.698 0 40 JKAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225343806 RMOQLKKICNCEJH-LJAQVGFWSA-N 468.641 5.657 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225553181 AYYSKDFHHDVDDC-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 225617524 UNAQNJNAODLWCX-NDEPHWFRSA-N 485.027 5.812 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C2CCCC2)c1 225695942 HTPUKPRFPFBVGJ-IZZNHLLZSA-N 473.646 5.308 0 40 JKAB O=C(Oc1ccccc1-c1ccccc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 250542034 UKIAXAJQWRFKKY-JRQWNXCRSA-N 461.517 5.130 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@@H]([C@H](C)CCC(=O)O)[C@@]1(C)CC3 253530337 OBBXOFBLEKETGL-YIUSTVIHSA-N 458.683 7.168 0 40 JKAB biogenic O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257217689 DADMSNVPRPRMGB-NRFANRHFSA-N 451.885 5.690 0 40 JKAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2Cc2cccc(OCc3ccccn3)c2)cc1 257224067 FAEMKHQBBXDDSB-YCVJPRETSA-N 471.601 5.044 0 40 JKAB Cc1cc(OCc2nc(N3CCC[C@H]3c3cccc(F)c3)ncc2C(=O)O)cc(C)c1Cl 257263384 LPQUBHFWBWPFKO-NRFANRHFSA-N 455.917 5.505 0 40 JKAB CC(C(=O)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1)(c1ccccc1)c1ccccc1 257301624 RZDZAMUKNUHDNQ-DEOSSOPVSA-N 450.582 5.259 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 408545686 MIPNXYFCLDGWGC-UHFFFAOYSA-N 471.022 6.135 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408546076 QGYIGOYQJYZVAY-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(OC)c2)cc1 408557592 PDOWMAXPDOGQCU-UHFFFAOYSA-N 459.373 6.194 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Oc3ccccc3)CC2)cc1C 408561110 QSBLOZSBNMLGRS-UHFFFAOYSA-N 494.613 5.225 0 40 JKAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)cc1Cl 408592193 KMNRYYKMOJLWDM-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Br)cc3)n2)cc1C 408696084 VYXMJSVFGCWBOR-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 408696512 AJNXTBMGLPCKFC-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)N(Cc1ccccc1)Cc1ccccc1 408703732 GPOCHQYFOXADJG-UHFFFAOYSA-N 470.594 5.358 0 40 JKAB Oc1nc(-c2cn(Cc3ccc(Br)cc3)c3ccccc23)nc2sc3c(c12)CCCC3 408734815 KFQKMBCFJZZGNI-UHFFFAOYSA-N 490.426 6.708 0 40 JKAB Brc1cccc(N2Cc3cc4c(cc3C2)CN(c2cccc(Br)c2)C4)c1 408822576 OHBNADISZUEXMP-UHFFFAOYSA-N 470.208 6.252 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 408972258 OJDJMDFVJXHLLS-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCOc1ccc2nc(Sc3ccc(-c4nc(O)c5c6c(sc5n4)CCCC6)o3)sc2c1 408993133 UTHWFBQPGLZYEE-UHFFFAOYSA-N 481.624 6.695 0 40 JKAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccc1Cl 409002906 CGRXMPVKEWTDIY-UHFFFAOYSA-N 497.831 5.154 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Br)cc2)o1 409006713 KVHNCPLFUKDVOC-SNVBAGLBSA-N 460.180 6.571 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2ccc(Cl)cc2Cl)cc1 409057158 JARWVHCEINHGCO-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C1=O 409105483 KJPKGMKQWULHRC-VXLYETTFSA-N 462.365 5.401 0 40 JKAB CCOc1ccc(NCc2cc(Cl)cc(Cl)c2OCc2cccc3ccccc23)cc1 409117250 QRSQGTOZZVYRLL-UHFFFAOYSA-N 452.381 7.736 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Br)ccc1OCc1ccccc1Cl 409120042 SVWBCPJURBNYJR-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3c(Cl)cccc3Cl)C2=O)c1 409152998 CHQNTRLUQYACBC-CXUHLZMHSA-N 453.372 5.390 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccc(-c2ccccc2)cc1 409166439 FTJQSHUTBPRJHG-UHFFFAOYSA-N 497.403 6.714 0 40 JKAB Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=C2\N=C(c3ccccc3Cl)OC2=O)c1 409192124 AQEUSEOFSCNCNG-MOSHPQCFSA-N 496.744 5.975 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1Cl 409244805 IZTGHCHLWDTGDJ-MQMKENTISA-N 474.966 5.201 0 40 JKAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1 409349586 VQEXAYHMJRKKRK-XKZIYDEJSA-N 490.537 5.443 0 40 JKAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(Br)cc4C)n3C)oc12 409350482 RXECDOIBEAIGFI-UHFFFAOYSA-N 487.379 5.039 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409360118 LAVHBQYJODRFJF-UHFFFAOYSA-N 480.581 5.789 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc(Cl)cc1Cl 409375675 NVFWGTTWYQXUCO-UHFFFAOYSA-N 471.369 5.678 0 40 JKAB Cc1cc(OC[C@@]2(O)CCCN(Cc3cccc(OCCCn4cccn4)c3)C2)cc(C)c1Cl 585274248 UTJIBTGPBGWJMN-HHHXNRCGSA-N 484.040 5.028 0 40 JKAB CCN1CCCCCCN(C(=O)CCC2CCCC2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582938 STJKDVTYKHZGTJ-VWLOTQADSA-N 470.698 6.315 0 40 JKAB CC(C)c1ccc2c(c1)NC(=O)C[C@@H]1CCN(C(=O)Nc3ccc(F)cc3F)C[C@@H]1CCO2 1534646377 ILCPQDXAJNHJCX-ROUUACIJSA-N 457.521 5.370 0 40 JKAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)N2CC[C@@H](c3ccccc3)c3ccccc32)CC1=O 1615055009 FVPXCTQDVDAKNI-RSEQLOHWSA-N 452.598 6.122 0 40 JKAB Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)O2 1848355683 FHMRDDFJIFELNI-VWLOTQADSA-N 451.954 5.080 0 40 JKAB CC1(C)CN(c2ccccc2)C(=O)[C@@H]1OC(=O)[C@@]1(C)CC2c3ccccc3C1c1ccccc12 688161 LZMBHLSPUFNMEO-ZCPMNMJCSA-N 451.566 5.659 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2cccc(C)c2C)c1C 871333 KJPHJIAAEGWRHT-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccc(OC)cc3)cc2c1 884437 CJVOEEPPEMPAGR-UHFFFAOYSA-N 463.628 5.560 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O 894883 GATKYYBSJFSYHS-UHFFFAOYSA-N 485.609 5.527 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2cnccn2)cc1 921879 PKWYFPQAZCDXSC-MUUNZHRXSA-N 484.644 5.475 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N1c2ccccc2Sc2ccccc21 929832 CJWXZQZMBIMKRB-UHFFFAOYSA-N 467.579 5.737 0 40 JKAB CCn1c(=O)c2c3c(sc2n2c(SCc4ccc(OC(C)C)cc4)nnc12)CCCC3 1130658 MFAULOHSBRWWNP-UHFFFAOYSA-N 454.621 5.084 0 40 JKAB Cc1cccc(NC(=O)c2cccc(N3C(=O)c4ccc(C(=O)Nc5cccc(C)c5)cc4C3=O)c2)c1 1216188 LRJIVUYLSYTAQV-UHFFFAOYSA-N 489.531 5.609 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(COc2cccc3cccnc23)n1-c1ccccc1 1222345 AQQCUVMXMDBJQG-UHFFFAOYSA-N 495.608 5.742 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1cccs1 1333498 GVUHGXHNZQGOLX-QHCPKHFHSA-N 452.645 5.951 0 40 JKAB O=C(Nc1cccc(Cl)c1)Oc1c(Br)cc(Br)cc1Br 1652001 RCWTXAOHIWROCW-UHFFFAOYSA-N 484.369 6.238 0 40 JKAB Cn1ncc2c(Nc3ccc(Br)cc3)nc(Nc3ccc(Br)cc3)nc21 1718485 PWZSMHFUFVPPLU-UHFFFAOYSA-N 474.160 5.376 0 40 JKAB CCCOC(=O)COc1ccc2c(=O)c(-c3cccc4ccccc34)c(C(F)(F)F)oc2c1 1770080 VRWDRASXQYMODL-UHFFFAOYSA-N 456.416 5.964 0 40 JKAB CCCCc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)cc1 1785771 AVNZDIYZNKEOPK-UHFFFAOYSA-N 487.987 5.713 0 40 JKAB Cc1ccc(NCC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)cc1C 1906781 PULYWDVHFJWGFM-UHFFFAOYSA-N 453.917 6.074 0 40 JKAB Cc1ccc(C(C)C)c(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 2222711 UJQMHQPWCCKJHW-UHFFFAOYSA-N 477.004 6.244 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1 2231046 OYICGISCYVCVIM-UHFFFAOYSA-N 473.385 5.932 0 40 JKAB COC(=O)c1c(NC(=O)[C@H](C)Oc2cc(Cl)ccc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 2321715 WOYIGNSNZKFRFZ-QWHCGFSZSA-N 484.445 6.399 0 40 JKAB COc1ccc(NC(=O)c2c(N)n(-c3ccc(Cl)cc3)c3nc4ccccc4nc23)cc1OC 2368265 ZBDNICHVAGSSLD-UHFFFAOYSA-N 473.920 5.079 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3ncnc4sc5c(c34)CCCC5)ccc21 2397560 VTNNJYLYAAJJST-UHFFFAOYSA-N 472.639 6.429 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccccc3Br)nnc2-c2ccncc2)cc1 2446616 VLLZHFJWSRIHRL-UHFFFAOYSA-N 465.376 5.375 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc4ccccc4c3)nnc2-c2ccc(OC)cc2)cc1 2453419 MEKAJBOCAOVRFY-UHFFFAOYSA-N 495.604 6.470 0 40 JKAB CC[C@H](C)n1c(SCCOc2ccc(Br)cc2)nc2sc3c(c2c1=O)CCCC3 2630173 FNUMBQOWVNLSFG-AWEZNQCLSA-N 493.492 6.241 0 40 JKAB O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccc(C(=O)O)cc1 2636061 AEHUMBSCKWDQFX-UHFFFAOYSA-N 467.597 5.413 0 40 JKAB Cc1sc2ncnc(OCc3cccc(COc4ncnc5sc(C)c(C)c45)c3)c2c1C 2648894 CMPAHGXNVZVURQ-UHFFFAOYSA-N 462.600 6.088 0 40 JKAB CCc1cccc2c(C(=O)COc3c(Br)cc(Br)c4cccnc34)c[nH]c12 2662653 YKPJTDIHCWJLKT-UHFFFAOYSA-N 488.179 6.065 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccc(F)cc3)nc1SCC(=O)Nc1ccc(Cl)cc1)O2 2691506 STSPPDJIXOGAMJ-UHFFFAOYSA-N 491.975 6.672 0 40 JKAB CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1CC[C@H](C(C)(C)C)C2 2744710 PHPCMPFHEMTKAP-LBPRGKRZSA-N 469.434 7.027 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cc3)c3ccccc3n2)cc1 3257414 XUJJJLCIYQSWCU-UHFFFAOYSA-N 491.978 7.368 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccccc1 3295335 KNNCOWLNNQGNSN-NDEPHWFRSA-N 492.531 6.349 0 40 JKAB O=C1CN(C(=O)COC(=O)c2oc3ccccc3c2CSC2CCCCC2)c2ccccc2N1 3306243 CCOZJQVANBWMIR-UHFFFAOYSA-N 478.570 5.141 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1OCc1ccc(Cl)cc1)c1ccccc1 3326853 QXIOHFMUQGYEBM-FQEVSTJZSA-N 484.983 6.662 0 40 JKAB O=C(CCCc1nc2ccccc2s1)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 3331292 AOMYCUMFKYRMPY-SANMLTNESA-N 463.530 6.109 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(S[C@@H]3CCCCC3=O)n2-c2ccc(Br)cc2)cc1 3338389 QVSXCCCODIBOFK-OAQYLSRUSA-N 484.463 6.598 0 40 JKAB Cc1sc2nc(CS[C@@H](C)C(=O)OCc3csc(-c4ccccc4)n3)[nH]c(=O)c2c1C 3448524 BRLPTIXRNLJGSR-AWEZNQCLSA-N 471.629 5.090 0 40 JKAB CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@@H](CC)C(=O)N32)cc1OCC 3636872 BFLYIYCHPJHDNP-LADGPHEKSA-N 494.613 5.266 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2-c2ccccc2)cc1 6074154 ZXMOYDDXINWRDA-UHFFFAOYSA-N 492.004 5.466 0 40 JKAB CC[C@@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 6110781 GJOPWEUNSMHLLH-MRXNPFEDSA-N 466.994 6.341 0 40 JKAB Cc1ccc(-n2c(CNc3ccc(C)c(Cl)c3)nnc2SCC(=O)NCc2ccccc2)cc1 6280013 MCFZJEUOHMCWTG-UHFFFAOYSA-N 492.048 5.558 0 40 JKAB Cc1cccc(C)c1OCCCCn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 8606464 YXUVFURIYPKIJK-JOCHJYFZSA-N 471.576 6.172 0 40 JKAB CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1 8606570 YEUKBJDOHYJVCT-NDEPHWFRSA-N 483.568 5.715 0 40 JKAB aggregator O=C(CSc1nnc(-c2ccncc2)n1C1CC1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 8746070 KSWPMXHSBMMPCP-UHFFFAOYSA-N 488.539 5.025 0 40 JKAB O[C@H](CN(Cc1ccc(Cl)cc1Cl)C(=S)Nc1cccc(C(F)(F)F)c1)C(F)(F)F 8855508 VQUSWONWSQBBED-OAHLLOKOSA-N 491.284 6.134 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)N4CCCc5ccccc54)nn3)s2)cc1 8875798 BIYOGFLTMCBZNJ-UHFFFAOYSA-N 488.638 5.656 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2Cl)CC1 8901692 AYYDMDBCMQYBCV-AWEZNQCLSA-N 484.811 5.111 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)=NC2=O)cc1 8943648 CTZPWKFQGAOLKY-IFMALSPDSA-N 492.988 5.419 0 40 JKAB c1ccc(COc2ccc([C@H]3Oc4ccccc4[C@@H]4CC(c5cccc6ccccc56)=NN43)cc2)cc1 9057610 RDICATYNFRBIGR-CQTOTRCISA-N 482.583 7.661 0 40 JKAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 9138557 HXOUKSSACFLKLK-MNOVXSKESA-N 482.458 5.149 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2cccc(C)c2)cc1 9163063 VKIFAPZPELCORH-UHFFFAOYSA-N 474.586 5.381 0 40 JKAB Cc1cccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccc(Cl)cc3)CC2=O)c1 9210243 YQCRTHVZJZRMJR-OAQYLSRUSA-N 474.004 6.378 0 40 JKAB O=C(CCNC(=O)c1ccccc1Cl)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 9223777 GAALMYLGMAOIQV-UHFFFAOYSA-N 489.881 5.370 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3c(c2=O)[C@@H]2CCCC[C@@H]2S3)cc1 9232030 MDQNHXXLKACCRQ-IRLDBZIGSA-N 491.682 5.966 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 9237036 GLPMKCUBIBWPCU-QHCPKHFHSA-N 460.917 5.294 0 40 JKAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCSCc1ccccc1 9250447 JYYSDIRTGQCADM-UHFFFAOYSA-N 480.655 5.035 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)o1)N(Cc1ccc(F)cc1)C1CCCCC1 9252857 QCNFXOMFUQXXJK-UHFFFAOYSA-N 459.974 5.983 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3ncn4nc(CSc5nc6ccccc6s5)nc4c23)C1 9346155 UUXIDPYJHYVQKS-ZDUSSCGKSA-N 465.673 6.392 0 40 JKAB Brc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)s1 9358387 WBFRZEVLFIKYAJ-OAQYLSRUSA-N 494.458 6.046 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OCC(=O)Nc4cc(C)ccc4OC)ccc3c2=O)cc1 9421032 FZLQDSNOLRTNTL-UHFFFAOYSA-N 459.498 5.112 0 40 JKAB COc1ccc2c(c1)c(-c1csc(NC(=O)c3cncc(Br)c3)n1)c(C)n2C 9423751 YBPYDGRKUOAKKV-UHFFFAOYSA-N 457.353 5.029 0 40 JKAB COc1cc(C(=O)Oc2cc(-c3ccccc3C)c3oc(=O)sc3c2)cc(OC)c1OC 9430790 DOCYBSVCYUZNQF-UHFFFAOYSA-N 452.484 5.075 0 40 JKAB CSc1nc(NC[C@@H](C)O)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CC(C)(C)OC4 9459797 IUFKJNGSKYZJLQ-CYBMUJFWSA-N 466.632 5.272 0 40 JKAB CN(C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1)[C@@H]1CCCc2ccccc21 9513447 HKGQDKWAOYIDCI-XMMPIXPASA-N 469.614 5.017 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 9594353 CLCBPGQXEZBNRR-ZDUSSCGKSA-N 485.635 5.647 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)c1ccccc1F 9613881 UIEIQXRIAKAVRS-UHFFFAOYSA-N 459.333 5.750 0 40 JKAB C[C@H](NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)c1ccccc1 9665858 GKUNWBYHFMRZNX-HNNXBMFYSA-N 467.953 5.148 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 9703934 MIBJIEBDGQUMMK-UHFFFAOYSA-N 455.388 5.128 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1 9712208 OMOCLEBXKMODIV-HSZRJFAPSA-N 458.562 5.815 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)o1 9789083 MAFKBTDKVHNOJR-HNNXBMFYSA-N 456.574 5.231 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccccc2)c1 9939510 RMBQMMJDGGSUMP-UHFFFAOYSA-N 487.606 5.644 0 40 JKAB CCOc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)o1 9950423 HHGWOKKWEPEDDG-UHFFFAOYSA-N 491.569 5.306 0 40 JKAB c1ccc(N2N=C(c3cccs3)C[C@H]2c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1 10013387 AGYWCMRVKXIGPR-SANMLTNESA-N 486.600 7.703 0 40 JKAB O=C(NCCSCc1ccccc1F)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 10281338 JESPEFBQWUBJDR-HHHXNRCGSA-N 494.657 5.306 0 40 JKAB C[C@@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccccc1 10330779 QGCZHQNSDIHUDV-MRXNPFEDSA-N 477.413 5.451 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O 11914112 DZKYFLDRCUBTAV-UHFFFAOYSA-N 493.972 5.352 0 40 JKAB CCc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 12475437 GYIUHSVLJABNQK-SSEXGKCCSA-N 494.639 5.891 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2CCCC[C@H]2CC)sc2c1CCCC2 12529244 YZIPHOGQKYOVJL-QGZVFWFLSA-N 464.635 6.259 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c1 12616306 FZRVKCATJZPDPP-UHFFFAOYSA-N 492.519 5.095 0 40 JKAB CC(C)(C)c1ccc(C(=O)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 12645608 JFVRUMLOYHMUJG-UHFFFAOYSA-N 486.543 5.536 0 40 JKAB Cc1c(NC(=O)[C@H](C)N[C@@H](CCCc2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 12667799 HFKSPCKNAULQJS-CUNXSJBXSA-N 482.628 5.165 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2ccc3c(c2)OCCO3)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1 12714817 DTDLHMXNLYAHIH-SANMLTNESA-N 490.575 5.517 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N[C@@H](C)c3cccc(Cl)c3)CC2)c2ccccc12 12780593 ONTNCELIPXSICV-KRWDZBQOSA-N 450.966 5.231 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)C1 12845001 BDLZVHHBUDLPDL-KALAIVBUSA-N 489.607 6.169 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)CN(Cc4ccccc4Cl)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12872395 FYQZMVBQAZOSPJ-JHOBJCJYSA-N 498.026 5.615 0 40 JKAB biogenic COc1ccccc1[C@H]1CN2C(=O)N(c3cccc(F)c3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12879267 QPDBYEHWTGMUQO-HRFSGMKKSA-N 455.489 5.145 0 40 JKAB biogenic CCS(=O)(=O)c1ccc2oc(/C=C/c3cn(-c4ccccc4)nc3-c3cccs3)nc2c1 13072965 XQYLEGUPICYBHE-JLHYYAGUSA-N 461.568 5.706 0 40 JKAB O=C(N[C@H](Cc1ccccc1)C(=O)OCc1csc(-c2ccccc2)n1)OCc1ccccc1 13098431 FFOXDIMQOICWHC-XMMPIXPASA-N 472.566 5.391 0 40 JKAB CCOc1ccc([C@H]2CCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)cc1 13117535 DVGOTOHUVWBSSI-KROBSHITSA-N 461.587 5.603 0 40 JKAB Cc1cc(C)c2nc(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)sc2c1 13126021 NKBMUZBSBFNSGM-UHFFFAOYSA-N 455.634 5.223 0 40 JKAB CCOCCCN(C(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccc1OCC 13497227 NDGMAPRLLYRVES-DEOSSOPVSA-N 472.651 5.206 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)Cc2cccs2)o1 13497534 HWSRLHQBOZGYLC-XMMPIXPASA-N 471.022 5.674 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498076 VLWNRMPZLFVNRE-SANMLTNESA-N 480.605 5.267 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 13498721 CRQNHUYBYCVIEB-DEOSSOPVSA-N 480.657 5.200 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499451 AXTXJXQXZOSWOA-XMMPIXPASA-N 476.625 5.413 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1ccccc1 13502114 XIQOYZVKKOXNNV-SANMLTNESA-N 457.574 5.317 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)cc1F 13513975 ZJXKVCMPIOVTCM-UHFFFAOYSA-N 483.590 5.156 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccccc1)c1c(ncn3nc(-c4cccnc4)nc13)O2 13556003 OJZLLAMQPJDCEV-QFIPXVFZSA-N 491.942 5.620 0 40 JKAB Cc1sc(NC(=O)c2ccc3ccccc3c2)nc1-c1ccc2c(c1)CCN2C(=O)CC(C)(C)C 13565764 NZHVOUAMOGKJPI-UHFFFAOYSA-N 483.637 6.849 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@H]2C(=O)N1c1c(Cl)cccc1Cl 13749619 BPYRSUOIWUFAKD-SVFBPWRDSA-N 473.743 5.698 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 13842648 HLUIKHQGMLRZAV-UHFFFAOYSA-N 479.433 6.038 0 40 JKAB C=Cc1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)c(CC)c2-c2ccc(OC)c(OC)c2)cc1 13960641 XMURGESFQCDVOL-UHFFFAOYSA-N 484.596 6.505 0 40 JKAB Cc1cccc(-c2nn(-c3nc(-c4ccc(Cl)cc4)cs3)c(-c3cccc(C)c3)c2Cl)c1 13960674 PYEBTFDOPAVRCF-UHFFFAOYSA-N 476.432 8.253 0 40 JKAB CCOC(=O)c1c(COC(=O)c2ccc(-c3nnco3)cc2)nc2ccccc2c1-c1ccccc1 14116718 TVWJOFDGPICTSB-UHFFFAOYSA-N 479.492 5.486 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)cc3)cc2)c(C)c1 14401195 ZFVQTIKUNVTLDL-UHFFFAOYSA-N 463.603 5.347 0 40 JKAB CCC(=O)N1c2ccccc2[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C 14607277 UUKVGLNMINHDGO-HOYKHHGWSA-N 469.006 5.812 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3c(C(=O)Nc4ccc(C)cc4)oc4ccccc34)no2)cc1 15669826 OMWRQPLYLXSEDW-UHFFFAOYSA-N 481.508 6.300 0 40 JKAB O=S(=O)(Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1)c1ccc(Oc2ccccc2)cc1 15882233 JAUWTWSBXAMRGX-UHFFFAOYSA-N 486.597 5.727 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 16637154 XBQVQLBIPCLKIH-UHFFFAOYSA-N 476.385 6.119 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Oc3ccccc3)c2)N1C[C@@H]1CCCO1 16751194 YZUBGPZIKZQFKK-OFVILXPXSA-N 453.494 5.310 0 40 JKAB O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1cccc(N2C(=O)CCC2=O)c1 17155196 MAJKATGESVDPOD-UHFFFAOYSA-N 452.344 5.084 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)cc2Cl)cc1C 17207849 FIYPRWSIJSKSEJ-UHFFFAOYSA-N 473.385 6.098 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)o1 19111341 TVFOWFGBIAIMPF-VFNWGFHPSA-N 469.563 5.408 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 19856622 HODJJASXOBTDDF-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2cc(C)cc(C)c2)cc1 19947596 UTROLYRFOZOIJE-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB O=C(c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12)N1CCN(Cc2ccccc2)CC1 19995625 RKDPBGONEBCZCF-UHFFFAOYSA-N 473.580 5.021 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20041148 BJKWJJGNACXQEL-HSZRJFAPSA-N 456.995 5.111 0 40 JKAB CCCN(C(=O)CC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 20178615 JQQKTDQLWVNNFU-UHFFFAOYSA-N 476.730 8.207 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)c2cc(C)ccc2C)cc1 20235095 GNDPFVAGXQLZIA-UHFFFAOYSA-N 490.669 5.288 0 40 JKAB COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4ccc(Cl)cc4Cl)o1)N(C)CC3)OCO2 20412155 MBWGGSBRJOXDLT-KRWDZBQOSA-N 474.340 5.793 0 40 JKAB biogenic CCC(CC)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3cccc(F)c3)nc2s1 20583037 JILBHLBIXKGBTH-UHFFFAOYSA-N 482.606 5.738 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1cccc2ccccc12 21124109 OCNGSLGTRSBXAY-QGOAFFKASA-N 461.565 5.454 0 40 JKAB CC(C)c1cc(C(C)C)c(S(=O)(=O)NCc2nc(-c3ccc(Cl)cc3)no2)c(C(C)C)c1 22255280 HFVRYXSKKWKTEH-UHFFFAOYSA-N 476.042 6.239 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccc(OC)cc1 22517801 LAXHEOMHASCJIC-XMMPIXPASA-N 487.021 5.196 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)cc1 22530266 ZQRKPGQTQZMHKH-LJQANCHMSA-N 450.538 7.179 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1-c1nc2ccccc2s1 22567451 QLPZSIODWMIUBT-UXBLZVDNSA-N 459.785 7.575 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 22572658 YMCGWHONQHMSNC-UHFFFAOYSA-N 463.584 5.416 0 40 JKAB COc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc(Cl)c(Cl)c1)C(=O)N3C(C)(C)C=C2C 22711450 WQLKXECJQGOAJH-HSZRJFAPSA-N 475.397 5.477 0 40 JKAB C[C@H](NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(-n2ccnc2)cc1 23563790 AUGQSLOZEDZBOO-HNNXBMFYSA-N 477.918 5.033 0 40 JKAB CCOc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2Cl)cc1 27017509 XVADFXBKEWBQMC-VLSFKVKESA-N 489.959 5.135 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1-n1cccc1 27526619 PGTVXMZFPVQGAK-UHFFFAOYSA-N 474.373 5.104 0 40 JKAB CCCCc1noc([C@@H](C)Sc2nc3ccc(Br)cc3c(=O)n2CCCOCC)n1 27810834 GRXIOKZEDRQGSJ-CQSZACIVSA-N 495.443 5.165 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4ccc(I)cc4)ccc3o2)cc1C 32116404 ZFOYPRAVIIFUND-UHFFFAOYSA-N 468.294 5.969 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1ccc2c(c1)OCO2 32126302 FALKPJPFYNIGBK-UHFFFAOYSA-N 493.544 6.017 0 40 JKAB CCc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)n2nc(C)cc2C)cc1 32951171 KXPIUGNNOFKGBN-UHFFFAOYSA-N 479.627 5.304 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2nc(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3)cc(C)c2c1 33087780 NTYDJAJRLZIGPH-INIZCTEOSA-N 492.066 5.346 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)c(Cl)c1 33264925 NLEWFTBMLSRREW-UHFFFAOYSA-N 491.016 5.495 0 40 JKAB Cc1cc(SCC(=O)N2CCN(c3ccccc3F)CC2)nc(-c2ccc(C(F)(F)F)cc2)n1 33301555 BWHBANGXPZQPHZ-UHFFFAOYSA-N 490.526 5.051 0 40 JKAB Cc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccco4)sc3c2)c1C 33320701 BZMBMTZATYSXFC-UHFFFAOYSA-N 466.588 5.559 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)cc1 33769749 TYEIKIYTSDELTB-UHFFFAOYSA-N 455.352 5.396 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1 34799584 UYRSGMNBMFCYQG-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB COc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCc1ccc(F)cc1 35224073 KCEPHFVGOJFAGY-UHFFFAOYSA-N 452.389 5.583 0 40 JKAB c1ccc([C@H](O[C@H](c2ccccc2)c2ccc3c(c2)OCCO3)c2ccc3c(c2)OCCO3)cc1 35327192 NBVILRIRLNZIIK-RNPORBBMSA-N 466.533 6.125 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 35544194 LASUFLCSZNEZQW-NBHGPNQESA-N 478.511 6.005 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2Cl)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 35646733 ODLNIHZOZLSBGI-ZDLGFXPLSA-N 460.298 6.053 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 36047515 DBRDPZKOPDEUAT-LITSAYRRSA-N 464.952 6.760 0 40 JKAB Cc1ccccc1CN1CCC(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)CC1 39759845 DOTPPTHBEFZBKC-QFIPXVFZSA-N 455.602 5.337 0 40 JKAB COc1ccc([C@H]2NC[C@@H](c3ccccc3)c3c2[nH]c2ccccc32)cc1OCc1ccccc1 40013424 KWRPUAOQVCRDMV-SETSBSEESA-N 460.577 6.580 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc(Cl)cc3)[C@@H]2c2ccccc2Br)cc1 40485751 DKTJJMABZATANM-JOCHJYFZSA-N 484.777 6.164 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(C(C)C)cc2)cc1 44792816 MWKAQYXSXQTPCF-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N(C)CC34CC5CC(CC(C5)C3)C4)CC2)c2ccccc12 48368940 HPEPUMOONQWURW-UHFFFAOYSA-N 474.645 5.375 0 40 JKAB CCOC(=O)C1=C(N)S[C@]23CCCC[C@@]12Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3 50934992 NJCZKCAFIHETGK-IAGOWNOFSA-N 471.189 5.561 0 40 JKAB Cc1ccc(NC(=O)NC[C@@H]2CCCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)C2)cc1 58224262 ILIWEGQJDPPFII-KRWDZBQOSA-N 473.499 5.098 0 40 JKAB CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 58618310 YNKRPRSWAKETPQ-UHFFFAOYSA-N 452.885 5.945 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1 62715905 FYLDOMZDIPJLFK-RBNVVWFDSA-N 494.385 5.162 0 40 JKAB CCn1nc(C)c2nc(SCc3ccc(Cl)cc3)n(Cc3ccc(Cl)cc3)c(=O)c21 64817202 UWBDSVLXANPCAS-UHFFFAOYSA-N 459.402 5.569 0 40 JKAB O=C(CSc1nc2ccccc2n2c(-c3ccccc3)nnc12)Nc1ccc(Br)cc1 64949338 JMCGPCVRAVCGED-UHFFFAOYSA-N 490.386 5.438 0 40 JKAB O=c1c2c(c3ccccc3n1-c1ccccc1)Nc1ccc3ccccc3c1[C@@H]2c1ccc2c(c1)OCO2 66088656 QWUWOZLFFSBQBQ-LJAQVGFWSA-N 494.550 7.110 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1c(C)cc2nc(-n3nc(C)cc3C)sc2c1C 72228636 OHZVWXDOUQPWEI-UHFFFAOYSA-N 456.571 6.130 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1)c1ccc(-c2ccc(F)c(Cl)c2)o1 72229933 ZEEIDWAJUGIPDP-QHCPKHFHSA-N 456.300 6.727 0 40 JKAB Cc1cccc2c1nc1n2[C@@H](CN(Cc2c[nH]c3ccccc23)Cc2c[nH]c3ccccc23)COC1 96112412 RNYPJVAFCUSRIS-QHCPKHFHSA-N 475.596 6.081 0 40 JKAB biogenic,in-vitro Cc1cccc(NC(=O)c2ccccc2NC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1 100186055 BHRCMWSTBZIPCV-LYBIEXDWSA-N 467.407 5.920 0 40 JKAB Cc1cc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(C)n1Cc1ccc2c(c1)OCO2 102266496 ZIYXNCQYBNMWNR-KDGKYOGISA-N 483.992 5.186 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1Cl 102705662 LNSBDTGRZDYGSX-UAYZVTTJSA-N 498.431 7.131 0 40 JKAB CCCCCC(=O)N1c2cc(C)ccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(F)cc1 102882150 PGCHPECOMUBRCG-BNHRFMORSA-N 496.626 8.265 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1cccs1 104082691 JOISOZCMNGDPJM-XGCWNURASA-N 490.556 6.302 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OC(C)C 106699771 UHGCFGQPCHPDBP-OCKHKDLRSA-N 452.359 6.026 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OS(=O)(=O)c1ccccc1 106702809 DHUUEJQSMXNSDS-HAHDFKILSA-N 495.578 5.008 0 40 JKAB CCCOc1c(Br)cc(CNc2ccc(Cl)c(Cl)c2)cc1Br 106964460 FXRVOVPPWHPCJT-UHFFFAOYSA-N 468.016 6.919 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 108877569 FOUZHOVKULBYCM-RAKJYXHLSA-N 481.065 5.680 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1O[C@H](C)CC 215268592 WJLHQEORVQSXBN-STCDJXRXSA-N 463.958 6.292 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 222602229 FZNLUFRLCNAVJV-QFIPXVFZSA-N 459.030 5.348 0 40 JKAB COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222848841 JCFHDWXJBGLNPK-SFHVURJKSA-N 485.411 5.278 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)(C)C 222904409 UMKDMXXKSMFOBW-MRXNPFEDSA-N 451.394 5.013 0 40 JKAB COc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223062544 ICUBQVQGHIGOLZ-KRWDZBQOSA-N 463.043 5.163 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 223216171 WUTHDCQKKQCGPK-SANMLTNESA-N 478.633 5.144 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c(Br)c1 223364203 ICAIGOTXWIGUBU-PKTZIBPZSA-N 494.414 6.178 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 223377911 PXBZJDYUSOEGCP-OAHLLOKOSA-N 487.880 6.073 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1C 223399917 NWMKHLZTCVNBNV-PIKZIKFNSA-N 458.627 5.877 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223472151 MOXBWCUDWKRYSN-QGZVFWFLSA-N 497.488 5.569 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 223651320 UGNJQBSFDPUKCY-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 223791585 UPPHDGCPDAHKHA-HSZRJFAPSA-N 461.071 5.605 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223856694 MRWMMANZOBNOJG-FQEVSTJZSA-N 457.014 5.120 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 223862868 ZUGYDCSYJQBXFO-SFHVURJKSA-N 493.500 6.342 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)cc1NC(=O)C(C)C 223959763 SURUDFPQCVAUKV-OAQYLSRUSA-N 488.675 5.508 0 40 JKAB Cc1ccc(C)c(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 224002294 OZJBNVFGHGHMFB-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)ccc1C 224143845 WQUPELLKCZWHSY-HHHXNRCGSA-N 472.629 5.157 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC2CCCC2)cc1OCC 224190339 FEMCPIACGOXJIC-SANMLTNESA-N 494.676 5.591 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224305748 XDGJCHGWFJLRON-JOCHJYFZSA-N 460.593 5.537 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224355222 NMNSTPPJSDXWAD-QHCPKHFHSA-N 491.459 5.855 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccccc1Cl 224482870 OORVAMVCSSQSEY-UHFFFAOYSA-N 490.024 7.721 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cc(Br)cs2)N1c1ccc(Br)cc1 224484460 PKRKLIBPPMQFOV-DLBZAZTESA-N 495.265 5.845 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1cccc(OC)c1 224594239 PBNSVNJLIJIVOW-UHFFFAOYSA-N 474.601 5.252 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 224775412 KBPJLQBOEPHZDJ-LJQANCHMSA-N 465.059 5.561 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)c(OC)c1 224799361 VYQMUTCONWKLRQ-IZZNHLLZSA-N 488.613 5.336 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)c(OC)c1 224813658 PKQMVXKGTRDWLD-RPBOFIJWSA-N 456.571 5.067 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224819915 OUNCREKLMCGXQI-SANMLTNESA-N 497.466 6.009 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224922615 NMIXCIDUDMJHGX-MHZLTWQESA-N 493.047 5.446 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 225057350 XTKQPUHBGLRGII-MSOLQXFVSA-N 465.034 5.353 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1C 225241391 IYPWSUGGUAXUMJ-PMERELPUSA-N 482.668 5.935 0 40 JKAB O=C(COc1ccccc1Cl)N1CCS/C1=C/c1csc(Nc2ccc(F)cc2)n1 225252573 WHZBGWQGCBDRGY-RGVLZGJSSA-N 461.971 5.632 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)cc1NC(C)=O 225324672 VIKFYGWJJVMOQO-SVBPBHIXSA-N 497.624 5.325 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccccc3)o2)N1c1ccc(OC2CCCC2)cc1 225378928 FVTOYOQAAKSYEW-IZLXSDGUSA-N 481.621 6.840 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1 225525472 GCMFJQDTMVYXQB-SVBPBHIXSA-N 481.625 5.182 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 225612408 CXEXMLUYHVIDBW-QGZVFWFLSA-N 479.448 5.612 0 40 JKAB C[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)C1 225978935 KLGMKHHQICZOHY-MRXNPFEDSA-N 462.038 5.304 0 40 JKAB Cc1ccc(N(C)C(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 226032427 SNZRDKYJRZOMQH-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2Br)C1)N1CCCCC1 257272159 NBHBQPAHOQTSND-AREMUKBSSA-N 499.449 5.153 0 40 JKAB O=C(c1ccccc1Cn1cncn1)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257299916 RSDWYRYGPKIORA-VWLOTQADSA-N 491.517 5.308 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](Cc3cccc4ncccc34)C2)cc1OCc1ccccn1 257330013 XMKPFFBROBKNFS-OAQYLSRUSA-N 467.569 5.312 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2ccccc2O)c(C)c1 408543773 QCTSXDHKFTZDDR-UHFFFAOYSA-N 499.423 6.294 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 408556849 DVWJMKFQKDDEOI-SFHVURJKSA-N 470.978 5.172 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2 408620675 QJDNMMTWGJBTFX-UHFFFAOYSA-N 493.456 5.274 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(N3CCCCCC3)o2)C(=O)O)n[nH]1 408632192 OPZFVSGHANVSJF-AQTBWJFISA-N 474.970 5.325 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1 408663910 IBJCZCPGOROCRU-YBGOQADZSA-N 479.573 5.302 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)c3cc(C)ccc3n2)cc1 408675708 BREPNJHGOONVFC-UHFFFAOYSA-N 471.560 7.023 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)NC1CCCCC1 408677064 PSHKEZCSDYUIQE-UHFFFAOYSA-N 490.931 5.231 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccccc2N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 408682265 KSMCFUFLZZLGBV-AGTZKDDFSA-N 498.582 5.952 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cc(C)ccc3C)nc2-c2ccc(Br)cc2)cc1 408697965 KKOXOQOFXWQVCJ-UHFFFAOYSA-N 491.389 5.965 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccccc3Cl)nn2-c2ccc(Br)cc2)c1 408700127 YYTGFXYKZLVZQO-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1C 408702351 DOHMKHSFMRCVKN-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB Fc1ccccc1NC(=S)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 408735351 ODWVOEYCCGVIMA-UHFFFAOYSA-N 450.542 6.912 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@@H](c1ccc(OCc3ccccc3Cl)cc1)N2 409002157 YIYTWJGHSPVQCP-QUFBTCJSSA-N 481.979 7.088 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)c(Br)cc1OCc1ccc(Cl)cc1 409096708 KTFVEDKWDKXQJG-VXLYETTFSA-N 496.810 6.136 0 40 JKAB COc1ccc(-n2c(SCCOc3ccc(C)cc3)nnc2-c2ccc(Cl)cc2)cc1 409099755 LKMFVOGSXVUCED-UHFFFAOYSA-N 451.979 6.076 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 409109778 LGASFTACSFYAMM-UHFFFAOYSA-N 471.022 5.607 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409113195 ILUUWMMYMCTCTA-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)N1CC1CCCCC1 409128069 RKHNYWKLQVIJAQ-ZMOGYAJESA-N 499.463 7.613 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C1=O 409241049 NAQOAMWQEUISQQ-XDHOZWIPSA-N 475.950 5.462 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)ccc1OCc1c(F)cccc1Cl 409252961 VKFNEGAXURZICZ-UHFFFAOYSA-N 484.980 6.713 0 40 JKAB CCOc1cc(-c2nc3ccccc3s2)cc(I)c1OCc1ccccc1 409268076 ZCQSMNFULYFUQE-UHFFFAOYSA-N 487.362 6.546 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(Br)cc2F)S(=O)(=O)c2ccccc2)c1 409269570 KGTFQUMFGOGDTJ-UHFFFAOYSA-N 491.382 5.039 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 409366169 ZBKCRZBTMJYAPL-SNVBAGLBSA-N 490.243 6.212 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(C)c(Cl)c3)cc2Br)cc1C 409370254 NPOYLNVHKBYMOD-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 409411062 SYQMYQDPCDMNEQ-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB COc1ccc(OC[C@@H]2O[C@@H]3c4cc(Oc5ccccc5)ccc4OC(C)(C)[C@H]3C[C@@H]2C(=O)O)cc1 585264418 BHXMNAAIFVSYAE-LTMODKEVSA-N 490.552 5.885 0 40 JKAB COC(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCc1ccc(C(C)C)cc1 585266221 YHQBYNNOGUIRGU-UHFFFAOYSA-N 457.618 5.631 0 40 JKAB Cc1ccc(CN2CCC[C@@H]2c2csc(NC(=O)c3ccc(Br)cc3)n2)cn1 585295261 SANSIWOMXBWXRX-LJQANCHMSA-N 457.397 5.198 0 40 JKAB CCN1CCCCN(C(=O)Cc2cccs2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562229 LACBESNYDHQKFE-QHCPKHFHSA-N 476.642 5.065 0 40 JKAB COc1ccc(CN2CCC3(CCCCc4ccccc4OCCN(C(C)C)C3=O)CC2)cc1 643563604 FMORRADRHIJTHK-UHFFFAOYSA-N 464.650 5.320 0 40 JKAB CC(C)(C)OC(=O)N1CCC(c2ccnc(Nc3ncc(/C=C/c4ccc(F)cc4)s3)c2)CC1 2037846609 UGGMCDGAFZRJBP-RMKNXTFCSA-N 480.609 6.706 0 40 JKAB O=C1CS[C@@H](c2ccc(Br)cc2)c2c(-c3ccccc3)nn(-c3ccccc3)c2N1 717981 FSXKFHPMXBPGKE-QHCPKHFHSA-N 476.399 6.077 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCC(C)CC4)c(Cl)c3N2)cc1OC 867098 OOJPENVCNSERCZ-RHSMWYFYSA-N 486.922 5.086 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1ccc(Cl)c(Cl)c1 890772 QFZWTZSGBRANQU-UHFFFAOYSA-N 476.282 6.339 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=S)Nc3ccccc3)cc2c1 920172 PKJUCZKWUSURRD-UHFFFAOYSA-N 463.990 5.589 0 40 JKAB COc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)cc1OC 999510 AZPIMZRPRUPPJH-HNAYVOBHSA-N 480.874 5.466 0 40 JKAB COc1ccccc1CN(C(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccco1 1333539 BRRYYOLSSBLJBY-QHCPKHFHSA-N 452.576 5.182 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=O)Nc2ccccc2OC)cc1 1371200 AHAPTOZBEVSYOS-UHFFFAOYSA-N 471.557 5.396 0 40 JKAB COC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 1431510 ORSFCPPFGHUNCN-UHFFFAOYSA-N 456.608 5.312 0 40 JKAB O=C(O)[C@]1(Nc2ccc(Br)cc2)C=C(c2ccccc2)[C@](O)(c2ccccc2)C1 1675873 PFXBHAMNGFNJBY-BJKOFHAPSA-N 450.332 5.060 0 40 JKAB Cc1ccc(/C=C2\CCCC3=C2N=C2SC=C(c4ccc(Cl)cc4)N2[C@@H]3c2ccc(C)cc2)cc1 1775360 GHJNTYZHHNBFJT-QYZZTEPHSA-N 495.091 8.937 0 40 JKAB Cc1ccc(SC2=C(Nc3cccc(Br)c3)C(=O)N(Cc3ccccc3)C2=O)cc1 1907361 JFXCDVGMRCYYIL-UHFFFAOYSA-N 479.399 5.742 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)[C@H](C)Oc1ccccc1 2072919 JSAQKGBUKRADSJ-AWEZNQCLSA-N 474.376 5.760 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1c(Cl)cccc1Cl)Nc1ccccc1-2 2086907 PJJHIROUUMAAEG-HXUWFJFHSA-N 461.418 7.021 0 40 JKAB Cc1ccccc1-n1c(SCc2ccccc2Cl)nc2sc(-c3ccccc3)cc2c1=O 2181047 ANUJZUZUHOHFSZ-UHFFFAOYSA-N 475.038 7.368 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](CC)Sc2nc3ccccc3s2)sc2c1CCCC2 2188733 MBMYTTQFJXLTCE-HNNXBMFYSA-N 460.646 5.923 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(Cl)cc3Cl)n(-c3ccccc3)nc(C)c2=O)cc1 2241911 PFKMHOQSMFHSIA-UHFFFAOYSA-N 480.351 5.776 0 40 JKAB CC1(C)Cc2c(sc3nc(SCC(=O)Nc4ccccc4)n(-c4ccccc4)c(=O)c23)CS1 2337348 ITCKDNXKUTZBKR-UHFFFAOYSA-N 493.679 5.746 0 40 JKAB CC[C@H](C)NC(=O)c1c(N)n(-c2ccc(Cl)c(C(F)(F)F)c2)c2nc3ccccc3nc12 2368432 DOWSVBQWGPYFKC-NSHDSACASA-N 461.875 5.356 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccco1 2376044 TWMXPFBTHXPQPV-UHFFFAOYSA-N 489.420 5.450 0 40 JKAB CCCNC(=O)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2 2410037 LHOUXFBATWKFDE-UHFFFAOYSA-N 496.438 6.866 0 40 JKAB CCOc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCC(C)CC2)cc1 2546397 SEODBAJZOYYCIR-AREMUKBSSA-N 462.659 6.837 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)COC(=O)C3C[C@H]4CCC[C@H](C3)C4=O)sc3c2CCCC3)cc1 2648164 HEBTWHHTVXXBJU-RTBURBONSA-N 493.625 5.043 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccccc1)c1ccc(Cl)cc1 2675124 LTKDFDZIISDIMQ-UHFFFAOYSA-N 496.444 7.431 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C(C)C)cc1)cn2Cc1cccc(Cl)c1 2693902 FOTJCURQKQRCDN-UHFFFAOYSA-N 496.028 6.058 0 40 JKAB O=c1c2ccccc2n2c(=S)sc(-c3ccc(Cl)cc3)c2n1Cc1cccc(F)c1 2713027 IXGMWHMSGRZECI-UHFFFAOYSA-N 452.963 6.553 0 40 JKAB FC(F)(F)[C@H]1C[C@H](c2ccc(Cl)cc2)Nc2cc(-c3nc4c5ccccc5ncn4n3)nn21 2731442 HVCZNVWJFOGSFL-SJLPKXTDSA-N 469.858 5.455 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3cccc(Cl)c3c2Cl)sc(C(=O)N(C)C)c1C 2768987 FTUDBLNWCKTNLO-UHFFFAOYSA-N 485.414 5.709 0 40 JKAB CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccccc1OCC 2797112 WGLFPFCIOKZLGG-UHFFFAOYSA-N 469.965 5.232 0 40 JKAB Fc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3ncnn32)cc1Br 2915978 AGMNYTBVVXNVSK-HOTGVXAUSA-N 452.125 5.089 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(-c4ccc(N5C(=O)[C@H]6CC(C)=CC[C@H]6C5=O)cc4)cc3)C(=O)[C@H]2C1 3144426 USXPKYNWACJRSN-QYOOZWMWSA-N 480.564 5.045 0 40 JKAB O=C(CCCOc1ccc(Br)cc1)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 3284821 VSUPIOAUVHFQKT-UHFFFAOYSA-N 471.420 6.249 0 40 JKAB O=C(Nc1ccc2c(c1)CCC2)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 3297370 PXCCHJVLSZGGSE-UHFFFAOYSA-N 477.405 5.052 0 40 JKAB Cc1cc(C(=O)COC(=O)/C=C/c2nc3ccccc3s2)c(C)n1Cc1ccccc1Cl 3302285 WCFJXWVHNPXTJG-VAWYXSNFSA-N 464.974 5.856 0 40 JKAB Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3304727 VJYJZMZVBSEWTP-UHFFFAOYSA-N 475.172 5.409 0 40 JKAB O=c1c2ccccc2nc(SCCOc2ccccc2)n1-c1ccc(Oc2ccccc2)cc1 3337472 DQWRFUAJMYCZME-UHFFFAOYSA-N 466.562 6.349 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)Nc1ccccc1OC(F)F 3338416 PWNAPTUJMWMJAM-UHFFFAOYSA-N 484.503 5.465 0 40 JKAB CCOc1ccc(OCc2nnc(SCC(=O)C(C)(C)C)n2-c2ccc(Cl)cc2)cc1 3375532 ZRKOIPWJCNTMSF-UHFFFAOYSA-N 459.999 5.606 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc1Cl 4122509 DHYLLFZWWWSLHH-UHFFFAOYSA-N 487.368 5.640 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)cc1 6157264 ZZJVYHSCDCFMSF-UHFFFAOYSA-N 498.530 5.616 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2)cc1 6348635 TVQWGWPNVFXFHC-RUZDIDTESA-N 477.630 5.547 0 40 JKAB CCN(CC)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 8440219 PSKUSRJBYZZSLD-UHFFFAOYSA-N 483.520 5.337 0 40 JKAB COc1ccc(CCNC(=O)CSc2cn(Cc3ccccc3)c3ccccc23)cc1OC 8683898 GZKBCRKNDBFWTR-UHFFFAOYSA-N 460.599 5.158 0 40 JKAB Cc1cccc(N2CCN(C(=O)C[C@H](NC(=O)c3ccccc3Cl)c3ccccc3)CC2)c1C 8685083 FSONEGVTYUYFTM-VWLOTQADSA-N 476.020 5.167 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)[C@](O)(C(F)(F)F)C2)cc1 8711496 PZHIGHKEROITJO-LJQANCHMSA-N 498.324 5.447 0 40 JKAB CCc1ccc2c(c1)[C@]1(Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN31)C(=O)N2 8717676 QKXSWXGXTXNFTF-DHLKQENFSA-N 474.358 5.360 0 40 JKAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N(C)CC(=O)Nc1ccccc1C(F)(F)F 8726984 BGWNWLVLYGEKIX-QGZVFWFLSA-N 455.480 5.270 0 40 JKAB Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@H]4CC[C@H]5C[C@H](N=[N+]=[N-])CC[C@]5(C)[C@@H]4CC[C@]23C)cc1 8762039 UDEIYWGLDYMJJT-YKXFDGADSA-N 471.667 6.791 0 40 JKAB biogenic CCc1ccc([C@H]2CN3C(=O)N(c4ccccc4OC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789514 BNSGQXANJSHHFF-PBBNMVCDSA-N 465.553 5.568 0 40 JKAB biogenic Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(C(C)C)cc2)N(CCc2ccccc2)C3=O)c(O)c1 8845786 ILSHYJYNZFWGAJ-MUUNZHRXSA-N 451.570 6.002 0 40 JKAB O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(-c2cc3ccccc3oc2=O)cc1 8900560 YKPGYZGOXICENL-UHFFFAOYSA-N 492.922 6.100 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(C(C)C)cc2)cc1 9044225 XTNBJNPXYRDGNZ-AHWVRZQESA-N 467.396 7.368 0 40 JKAB CC(C)(C)c1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 9130300 UIEISAJAGWKUDK-UKILVPOCSA-N 485.842 8.187 0 40 JKAB C[C@@H](c1nnc(SCc2cc3ccccc3nc2Cl)n1-c1ccc(Cl)cc1)N(C)C 9245046 MOJKCYALSYIVQZ-AWEZNQCLSA-N 458.418 6.037 0 40 JKAB COc1cc(NC(=O)c2cnc(SC)n2-c2ccccc2)c(OC)cc1NC(=O)c1ccccc1 9245068 LKGUDIXQHCNNOP-UHFFFAOYSA-N 488.569 5.116 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1ccc(Br)cc1 9296256 KLRHNZBYEFXJNT-UHFFFAOYSA-N 497.393 5.491 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(Cl)c3)nnc2-c2ccccc2)cc1 9309547 HGJQBSKBSVBESW-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)Sc3nnc(N4CCCC4)n3-c3ccccc3Cl)o2)cc1 9379449 CXWDBBLVKPOYCQ-OAHLLOKOSA-N 482.997 5.433 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1OC 9408902 RYMCIWZCEDYSAZ-PPHZAIPVSA-N 491.588 5.084 0 40 JKAB O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@H](c2ccccn2)N1CCc1c[nH]c2ccccc12 9421730 XSEKECINQRHBAH-VWLOTQADSA-N 498.384 5.503 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccccc3)C2)cc1 9432257 CGJWOXJESDGLEI-DQEYMECFSA-N 482.609 5.481 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)Nc1ccc2c(c1)OCCCO2 9446142 ZMENKPWYPGGICM-UHFFFAOYSA-N 455.514 5.021 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1cccc2ccccc12 9462296 LYMCFIBLGYCSNY-PKAZHMFMSA-N 478.573 5.588 0 40 JKAB Cc1ccc(CNC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccccc3)n(C)c3ccccc23)o1 9526131 YMKSTGYTPRZPLK-SSEXGKCCSA-N 489.575 5.608 0 40 JKAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)N[C@@H]1CCCc2ccccc21 9634877 KBKHGQHBXANRBH-HSZRJFAPSA-N 488.588 5.271 0 40 JKAB CC(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](c4ccccc4)C(=O)N23)cc1 9674338 RMMXLNVCBCNOTM-DEOSSOPVSA-N 468.582 5.513 0 40 JKAB CCN(CC)c1ccc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)c(OC)c1 9804772 QPEQKMMAYJLHFM-UHFFFAOYSA-N 451.614 7.301 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2cccc(C)c2)cc1 9834279 OLBILTULZKHOHF-UHFFFAOYSA-N 471.538 5.180 0 40 JKAB CCc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(CC)cc3)c(=O)c3cc(C)ccc32)cc1 9855769 OBOLQHQXMSZIQG-UHFFFAOYSA-N 452.554 5.304 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2cc(C)ccc2O3)cc1 9859748 TXFNXWMRWPYZMO-UHFFFAOYSA-N 467.594 6.496 0 40 JKAB C[C@@H]1C[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1C(=O)C1CC1 10153261 RPELARFIRQCARX-CJAUYULYSA-N 481.017 5.812 0 40 JKAB COc1cccc(N(C(C)=O)c2nc([C@H]3Nc4ccccc4C(=O)N3Cc3ccco3)cs2)c1 11036063 DPPKYPLMEKZLBI-QHCPKHFHSA-N 474.542 5.196 0 40 JKAB CC(=O)N(c1nc(COC(=O)c2c3c(nc4ccccc24)CCCC3)cs1)c1ccccc1F 11114327 IMRBCEVQESYJKQ-UHFFFAOYSA-N 475.545 5.751 0 40 JKAB COc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3cc4ccc(C)cc4nc3Cl)C2)cc1 11852681 QSKWFHOPMMCWOA-JOCHJYFZSA-N 461.974 6.258 0 40 JKAB Cc1c(Cc2ccccc2)sc(NC(=O)c2ccc(OCCc3ccccc3)cc2)c1C(N)=O 12137690 ZZDLHSXEYSBUKZ-UHFFFAOYSA-N 470.594 5.620 0 40 JKAB COc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(Cc4ccccc4)cc3)nc12 12140980 FTAFLGXOZXYROP-UHFFFAOYSA-N 459.615 5.494 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN23)cc1OC 12194796 DRUJEWWUUOPBNQ-AMGIVPHBSA-N 480.992 7.143 0 40 JKAB CC(C)(C)OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC1c2ccccc2-c2ccccc21 12364993 SENKPQUFLYUIDB-HSZRJFAPSA-N 481.589 5.357 0 40 JKAB COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCc2ccccc2)cc1Br 12371081 HPECIKNIRIWOAG-LCUIJRPUSA-N 465.416 6.463 0 40 JKAB O=C(Nc1ccc(F)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cc2ccccc2o1 12482429 RNDOBXROJHCYQJ-UHFFFAOYSA-N 478.423 5.644 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1 12549139 DFRGYNWAKMLIST-SFHVURJKSA-N 451.591 7.296 0 40 JKAB Cc1sc2nc(CSc3nc4ccccc4c(=O)n3CCC3=CCCCC3)[nH]c(=O)c2c1C 12761021 SIPVDXJBTCJAJA-UHFFFAOYSA-N 478.643 5.494 0 40 JKAB Cc1ccc(C)c(-c2cc(NC(=O)CSc3nnc(C)n3C3CC3)n(-c3ccccc3)n2)c1 12779292 BZECIZYHQCYKLV-UHFFFAOYSA-N 458.591 5.122 0 40 JKAB Cc1ccc(-c2nnc(S)n2CC(=O)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1 12917988 OJPBGDFUDCFBDR-UHFFFAOYSA-N 463.632 5.602 0 40 JKAB CC1CCN([C@H](CNc2nc(-c3cccnc3)nc3sc4c(c23)CCC4)c2cccs2)CC1 13030149 PLNIWNLATIIVHY-HXUWFJFHSA-N 475.687 6.189 0 40 JKAB COc1ccc(-c2csc3nc(C)nc(N4CCN(c5ccccc5OC)CC4)c23)cc1OC 13038043 VWPXUMPCJMSZJB-UHFFFAOYSA-N 476.602 5.019 0 40 JKAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)Cn1nc(Nc2ccc(C)cc2)sc1=S 13071584 AJSIRKKIOZQJIL-UHFFFAOYSA-N 473.027 5.096 0 40 JKAB Cc1ccccc1OCC(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 13073568 ICSHUYNAQKDPAR-KRWDZBQOSA-N 477.413 6.016 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc(C)cc2)cc1 13499212 IDOWDAXBGXIRTM-UHFFFAOYSA-N 460.599 5.153 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCc4nnc(-c5ccc(C)cc5)o4)n12)CC[C@H](C)C3 13499743 PDRGFPYAZOMRSG-AWEZNQCLSA-N 476.631 5.677 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2cc(Cl)ccc2C)cc1 13612923 ZNGLMQJTYHNQGY-IBGZPJMESA-N 469.006 5.130 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1 13785475 IPJCHLHPQMFQBX-XRKRLSELSA-N 475.032 7.850 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cc2cccc(OC)c2o1 13880402 ICQZPMDPHOGNRX-UHFFFAOYSA-N 458.543 5.604 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OCc1ccccc1Cl 13926234 ZVOBIRCZNZZCPX-MTJSOVHGSA-N 451.881 5.801 0 40 JKAB Fc1cc(NC(=S)Nc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)ccc1Cl 14075012 ITEPICYTUDAXRP-UHFFFAOYSA-N 457.361 6.794 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 14153944 FAONKVSDMMCRRI-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(C(=O)O)c(Cl)c1 14275006 XAPDTXWRMBZBQA-ZZXKWVIFSA-N 495.771 6.131 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)ccc1-c1cc2ccccc2oc1=O 14276343 YBTDISQXMZWQIT-UHFFFAOYSA-N 499.375 5.902 0 40 JKAB CCc1ccc(-c2noc(CCC(=O)NCc3cn(Cc4ccccc4)nc3-c3ccccc3)n2)cc1 14853329 CMXWZZMKDZLXAD-UHFFFAOYSA-N 491.595 5.460 0 40 JKAB Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 14900849 JSIZVPKXQLYKDY-UHFFFAOYSA-N 457.477 5.897 0 40 JKAB CCOc1c2c(c(CSc3ccnc4cc(Cl)ccc34)c(OCC)c1OCC)C(=O)OC2 15109094 CDLZHEKFUCJZSY-UHFFFAOYSA-N 473.978 6.047 0 40 JKAB COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1 16576125 VCCOANSTZFQUCS-PYMPDBRZSA-N 484.478 6.731 0 40 JKAB CC1(C)C[C@H](NC(=O)NC2CCCCCCC2)C[C@](C)(CNC(=O)NC2CCCCCCC2)C1 16577720 VOCWPTWPKRAUBR-CUBQBAPOSA-N 476.750 6.396 0 40 JKAB Cc1cc(NC(=O)CCC2CCCCC2)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 17011847 VFEQCTYOJXJPOH-UHFFFAOYSA-N 463.973 5.262 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 19820469 HLTKOPOHYIPMBU-ZEQRLZLVSA-N 473.960 5.048 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)c(Cl)c2)cc1 20045933 CSKQNPQARPLLSM-SFHVURJKSA-N 485.049 6.238 0 40 JKAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(C)cc1 20457054 JNDULFMQRANHHW-SIKLNZKXSA-N 483.461 5.111 0 40 JKAB COc1cc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 20797555 TZFSYINDJHGTKU-HSZRJFAPSA-N 460.921 5.332 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(Cl)c2Cl)CC1 21578046 RNAWUABULLITNU-UHFFFAOYSA-N 454.785 5.348 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccc(C)cc2C)cc1 22275395 XVIXABMLICOPLJ-UHFFFAOYSA-N 458.583 5.599 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2cccc(Br)c2)cc1 22276268 RCFBHECZONHECX-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 22509228 JOJGQBQCVXHQJP-JOCHJYFZSA-N 472.994 5.554 0 40 JKAB Cc1cccc(-c2cc(-c3cccc(C)c3)n(-c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)n2)c1 22710285 ACMNPUYWENLNSC-UHFFFAOYSA-N 474.490 6.032 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cc(Cl)ccc1OC 22741396 KRYMRWQASKOPHX-UHFFFAOYSA-N 484.002 5.761 0 40 JKAB CC(=O)N(c1nc(CSc2nnnn2CC(C)C)cs1)c1c(C)cc(C)cc1Cl 24751401 GDJVTYHWVBBJEV-UHFFFAOYSA-N 451.021 5.033 0 40 JKAB COCCn1c(SCC(=O)Nc2cccc(-c3csc(C)n3)c2)nnc1-c1cccc(C)c1 24989147 DTEFDTKTOJKWRC-UHFFFAOYSA-N 479.631 5.063 0 40 JKAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)cc1 25387980 CAOPNKPJCIYOQF-IBGZPJMESA-N 492.689 6.163 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)N(Cc3ccccc3)C(C)C)nc2c1 25422623 IBCTVPYFVKVQAI-UHFFFAOYSA-N 456.611 6.440 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)Nc3c(C)cc(C)cc3C)N(c3ccccc3C)C2=O)cc1 27525713 CMNVWYUGWUELJP-LFVJCYFKSA-N 499.636 6.044 0 40 JKAB O=C(c1ccccc1)n1cc(-c2ccccc2)nc1Nc1ccccc1NC(=O)C(F)(F)F 27753483 DZQGWZPPZBGQFR-UHFFFAOYSA-N 450.420 5.483 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3cccc(F)c3)n2-c2cccc(C)c2C)cc1 28047556 BUOQVQGIXJUJOW-UHFFFAOYSA-N 492.576 5.342 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2-c2ccccc2)c1 32687646 DZSBHRBAWZNFBC-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1cc(F)cc(F)c1 32865618 LYJWBCAOMGMAGH-QFIPXVFZSA-N 494.567 5.177 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc(Cl)c1OCC 35107617 MXCIFWKCHUNDJR-GIJQJNRQSA-N 496.919 5.091 0 40 JKAB CCOc1ccccc1NC1=NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1 35646295 PNEAWAARJMDXME-NDENLUEZSA-N 459.354 6.735 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)N3CCc4ccccc43)n2-c2ccccc2C)cc1 44086736 VQWDUPHCYXBXPY-UHFFFAOYSA-N 455.583 5.538 0 40 JKAB O=C(NCc1nc2ccccc2s1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 45575197 BLVMKEVLVWCBNR-UHFFFAOYSA-N 491.516 5.046 0 40 JKAB O=C(CCSc1nc2ccccc2c2ncnn12)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 48229488 YYCDNRKYUCPPJS-UHFFFAOYSA-N 483.641 5.866 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c(Cl)c1 57251279 YRLFMTJZJBJXIX-UHFFFAOYSA-N 479.049 5.097 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCC(C(=O)Nc3ccccc3O)CC2)c1 57286415 HRCFQAWJSSDARJ-AREMUKBSSA-N 457.574 5.040 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)Cc2ccccc2)cc1 59435507 CEHCJRAGMWXUCI-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB Fc1ccccc1-c1nnc(SCCCc2nc(-c3cccs3)no2)n1Cc1ccccc1 62575493 IAYBRVMWMDMZEM-UHFFFAOYSA-N 477.590 5.969 0 40 JKAB Cn1c(SCC(=O)N(Cc2ccccc2)c2ccc(Br)cc2)nc2ccccc2c1=O 67689363 WTQXBKIBRQMAIX-UHFFFAOYSA-N 494.414 5.022 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c(Cl)c1 67689759 FNXYPGJWJHJSIZ-UHFFFAOYSA-N 473.982 5.338 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3cc(F)ccc3Cl)nc3ccsc3c2=O)cc1 67689884 LJRZKPZPTRYQCS-UHFFFAOYSA-N 489.981 5.038 0 40 JKAB c1ccc(-c2csc3nc(C4CC4)nc(N4CCCC[C@@H]4c4nnc5n4CCCC5)c23)cc1 95393713 WXUXKIQOGHPZEK-HXUWFJFHSA-N 456.619 5.895 0 40 JKAB O=C(N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749166 WSAZRJANUJZPLG-HSZRJFAPSA-N 469.459 5.630 0 40 JKAB CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)CC1 100005384 LKGJWZOXCNZIGM-BGYRXZFFSA-N 464.606 5.999 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4c(F)cccc4Cl)[C@H]3C2=O)c(C)c1 101236673 PINIHTSUYLLQKH-ZLNRFVROSA-N 450.897 5.147 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc3ccccc23)C(=O)N1c1ccc(Cl)c(Cl)c1 102706544 COTZMDSNSBKJSY-CCDWMCETSA-N 489.358 6.198 0 40 JKAB COc1ccc(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)cc1Cl 103004412 ILWGGDLVKGOGPY-CPNJWEJPSA-N 472.850 6.007 0 40 JKAB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 103115599 UXWDHXJPWLTRDR-JJISFCSASA-N 458.558 5.556 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1Cc1ccc(Cl)cc1 106686985 WNTIXKKFHTZQOM-XKZIYDEJSA-N 470.377 6.809 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OCC(C)C 106732594 LSXMCIDBYIGVFX-JAIQZWGSSA-N 476.392 5.729 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C5(C[C@]4(C)[C@H]3CC[C@@]21C)SCCS5 118936303 VTDLZTLYMKYEIO-SOJJIBKXSA-N 478.852 8.255 0 40 JKAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1 139020078 JMNGGFMGZAHTOB-PTRHGPIFSA-N 484.390 5.038 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O)N1CCCCC1 205798685 AZXZSTZKSINNJC-OEAKJJBVSA-N 494.016 5.392 0 40 JKAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(Cl)c(OC)c3)c2c1 215700567 JERZYBNJGXNHHR-FMCGGJTJSA-N 475.932 5.248 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 216187303 FELLYSUKBWKCTM-UHFFFAOYSA-N 480.973 5.863 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 222558492 UDXFPYQXDGZKRN-OAQYLSRUSA-N 485.452 5.698 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222673283 LCADYRJHGXTCPS-AREMUKBSSA-N 463.021 5.295 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222780285 CPNXFFPOHBEUGZ-HHHXNRCGSA-N 490.619 5.234 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 222797177 UDDRSXSAJZHNGO-VWLOTQADSA-N 485.455 6.411 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 223012780 QMPGGIDCWXGOCF-KRWDZBQOSA-N 487.427 5.857 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 223070290 BJIAFPAGJJTHSY-NHCUHLMSSA-N 472.408 5.113 0 40 JKAB COc1ccc2c(c1)[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C)CC(C)(C)O2 223073643 VFDNMHYUOXMZOL-UAPYWLNTSA-N 476.598 5.255 0 40 JKAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223117066 BAPMFSDLOXHFPU-FGZHOGPDSA-N 497.488 5.684 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)c(C)c1 223240102 KHADWIXLYDIIBC-IAGOWNOFSA-N 495.845 5.122 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 223297351 AVDBSZZFACDZGR-PWUYWRBVSA-N 486.656 5.744 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 223312825 CQZCBEVHFBFNOT-RLWLMLJZSA-N 463.021 5.437 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223401541 WAODKHOMAMXVHP-JWQCQUIFSA-N 460.002 6.476 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 223410448 HWZGXCARKPIMTJ-VWLOTQADSA-N 464.606 5.084 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 223495151 VKXCRISAFGLDQQ-HXUWFJFHSA-N 487.830 6.051 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccccn1 223550709 VMGFYIYBYPJMJM-SXOMAYOGSA-N 461.594 5.593 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ccc1C 223603080 JSQGYHSWPAOZAB-UHFFFAOYSA-N 499.017 5.528 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 223820827 YYFNSPHLIFQOTN-LJQANCHMSA-N 459.055 5.439 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223912154 LKCOSUHMNGXGHX-RPBOFIJWSA-N 484.581 5.283 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 224194950 VKQRRXKRQNAJNJ-XMMPIXPASA-N 456.627 5.234 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224194964 WZHWJQJOBFCPAO-MHZLTWQESA-N 488.697 5.950 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)c1 224287863 UJTPPDXGCBNSTL-UIOOFZCWSA-N 483.593 5.922 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224391072 VOALMSICUFSKGZ-FQEVSTJZSA-N 471.425 5.309 0 40 JKAB Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224412701 XHKFTHSCULBYPH-KRWDZBQOSA-N 499.866 5.832 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccccc3)o2)N1c1ccc(Cl)cc1 224475710 DKEYLCFAXHKDEG-DHIUTWEWSA-N 464.015 6.656 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1COc1cccc2ccccc12 224632855 BICWTHWNMILZHK-UHFFFAOYSA-N 457.526 6.087 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1CSc1ccccc1 224653374 JHMHIKIQWHMZIX-UHFFFAOYSA-N 469.606 7.209 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224659733 OQXBKAHOFHOANK-AREMUKBSSA-N 499.655 5.468 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)cc1 224663340 HYISLBGDDZOQCH-VMPREFPWSA-N 494.664 7.113 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 224760289 WBISXKZCIWKDEC-KRWDZBQOSA-N 479.473 5.952 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 224776611 KYLZWBPFXPTLKB-QFIPXVFZSA-N 481.489 6.055 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224790205 YFKSHKROBYZGFH-NDEPHWFRSA-N 484.640 5.381 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224846914 CKSULVKBLYVXDR-KAYWLYCHSA-N 499.640 5.133 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224874472 ZBXMOCYCHPTXHC-MHZLTWQESA-N 477.048 5.664 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 224930194 AELVRSNLXFFBHI-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 225188239 GFDBZFGXAIXFFC-DEOSSOPVSA-N 468.638 5.059 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225217951 HDVQHBOBISOJGN-QHCPKHFHSA-N 479.423 5.931 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)S(C)(=O)=O)c1 225222575 NJBRGLSOXFWSKH-UHFFFAOYSA-N 476.520 5.541 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225303859 ADCQFYVFQYQAHJ-SJORKVTESA-N 499.866 5.974 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(OC)cc1 225354211 BEITWXXQIXPZQD-SANMLTNESA-N 482.690 5.227 0 40 JKAB CC1CCN(CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCC3)cc2)CC1 225526637 HBMACGYYYMTYBF-UHFFFAOYSA-N 455.042 6.291 0 40 JKAB COC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1Cl 225557912 WQTUFBHVGDGATQ-OAHLLOKOSA-N 470.824 6.901 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 225667270 RFVKTAWPNSHINO-QVKFZJNVSA-N 453.385 5.397 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 225668051 UTDWHMGZJNTLRD-UTKZUKDTSA-N 465.421 5.403 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225865498 XXTGJSOQRMZGJM-LJQANCHMSA-N 483.033 5.233 0 40 JKAB C[C@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1)c1ccccc1 225961953 PCKCAYKXOMSXGB-FQEVSTJZSA-N 472.662 5.425 0 40 JKAB CC(C)(C)c1ccc(O)c([C@@]2(c3cc(C(C)(C)C)ccc3OCCO)C(=O)Nc3ccccc32)c1 230828897 HLLRNVLAKFNISN-PMERELPUSA-N 473.613 5.645 0 40 JKAB C/C(Cl)=C\C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 253531112 WLTCHRVAPMUZPR-WDHBKVOESA-N 489.184 9.082 0 40 JKAB biogenic CN(C)c1cccc(C(=O)N2CCC[C@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)c1 257245398 IPHQGHUJBCJLGZ-FQEVSTJZSA-N 453.508 5.853 0 40 JKAB Cc1ncsc1-c1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)ccn1 257332591 XXYKWXWZKKTEGH-QFIPXVFZSA-N 462.550 5.599 0 40 JKAB CN(C)Cc1cccc(-c2cn(C(=O)OC(C)(C)C)nc2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 257341438 ZKIHLLROIJALLW-OAQYLSRUSA-N 484.641 5.509 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccccc2O)c(C)c1 408541324 AHGSKSDRWFFHHN-UHFFFAOYSA-N 464.978 5.641 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc(Cl)cc1 408558740 SSEGESPFAJVBMO-UHFFFAOYSA-N 499.803 6.099 0 40 JKAB C[C@H](NC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Cl)ccc21)c1ccccc1 408579775 OWWDPICHRDCOHW-HNNXBMFYSA-N 495.366 5.148 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CC)CCCC4)cc1 408599325 GBTHEVCVMVQDQO-UHFFFAOYSA-N 499.658 5.044 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Br)c(C)c2)cc1OC 408624157 USIJVCNEDNVIHJ-UHFFFAOYSA-N 457.162 5.570 0 40 JKAB CCOc1ccc(Cl)cc1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)n1CC)C(=O)O 408631268 CVGHJNFMCUDFSO-NDENLUEZSA-N 489.981 5.252 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1C(=O)N1CCCCC1 408636942 WNWYUEHGQBKJAT-UHFFFAOYSA-N 450.560 5.214 0 40 JKAB CC(C)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408680324 RBDNJYNJGQBLPT-UHFFFAOYSA-N 476.623 6.393 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Cl)c3)nn2-c2ccc(Cl)c(Cl)c2)cc1 408696496 AGELXNZIUWUQMJ-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB O=C(Nc1cccc(Br)c1)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1 408698355 MTOMZQADGMHUDN-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1 408702988 LRCONTZPBGYBHT-UHFFFAOYSA-N 482.671 5.781 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)cc1 408704208 YLRWSZCGVWLWFW-UHFFFAOYSA-N 494.682 5.329 0 40 JKAB Oc1c(Br)cc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1Br 408735640 VLDZFBSDGHJODL-UHFFFAOYSA-N 456.159 5.173 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 408903451 YCKMGVSWYUYRGF-HZHRSRAPSA-N 474.538 5.262 0 40 JKAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 408925124 JVAIZINBGFMDPV-UHFFFAOYSA-N 454.617 5.285 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(Br)cc3)C2=O)c1 408941465 VUZAAOJQUSUCMQ-MOSHPQCFSA-N 496.386 5.223 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C1=O 409056206 FQYYKAMKTQNPBK-HMAPJEAMSA-N 496.382 6.278 0 40 JKAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)NC1=S 409090004 NZCGIRQVZXLLSV-BOPFTXTBSA-N 465.800 5.149 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 409098061 JZFFHWWAMTZXQB-UHFFFAOYSA-N 490.843 7.586 0 40 JKAB CCc1ccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(OC)c2)cc1 409114138 JAUWXLNJUSNMIU-UHFFFAOYSA-N 460.799 6.865 0 40 JKAB CCc1ccccc1NCc1cc(Br)ccc1OS(=O)(=O)c1ccc(C)cc1 409119080 VRNYVMIECBEPSE-UHFFFAOYSA-N 460.393 5.700 0 40 JKAB CCc1ccccc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 409128093 DMWTXEXDRVXWTC-UHFFFAOYSA-N 465.218 7.509 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)C1=O 409128467 FBQXDFZYFLMHAS-WOJGMQOQSA-N 468.358 5.264 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409145044 PTMRORXTTLEHIP-NRFANRHFSA-N 486.041 5.118 0 40 JKAB CCCOc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1 409184671 ZBPSHJFNZWXNHW-PMERELPUSA-N 462.593 7.150 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccccc3OC(=O)/C=C/c3ccccc3)C(=O)O2)cc1OCC 409190587 SLTCPDWCHDNWTM-BNNJMJHXSA-N 483.520 5.447 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409337370 UGVAHXKJQWRAJK-UFDOAFQBSA-N 474.645 6.434 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2CC)cc1 409339248 GCNQAKSWTMBDOF-UHFFFAOYSA-N 456.955 5.494 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409376628 BYRBJKGOKPYQQR-UHFFFAOYSA-N 479.791 6.593 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OCC)c1 409378435 PCURPDNKQKHHHW-XMMPIXPASA-N 464.587 5.741 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc2ccccc2c1 409387975 BRONTKQJGJKXSW-UHFFFAOYSA-N 485.012 6.396 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Nc1cccc(Br)c1)CC2 515113449 BMTWLKAUKPPEJB-HSZRJFAPSA-N 467.363 5.646 0 40 JKAB NCCCCOc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)O 585266779 HKPNNVVWKOKFKP-DEOSSOPVSA-N 495.023 5.073 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2ccc(C(F)(F)F)cc2)Cc2cc(C(=O)O)ccc21 643583190 WTTGLEYFABYMHG-UHFFFAOYSA-N 492.538 5.349 0 40 JKAB COc1ccc([C@@H]2NC(=O)c3sc4nc(C)c(C(C)=O)c(-c5ccc(Cl)cc5)c4c3N2)cc1 643028 ZNHZHXURZZCWDO-QHCPKHFHSA-N 477.973 5.990 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4C[C@]5(C)C[C@H]4CC(C)(C)C5)c3n2)c1 650777 RXAJVKRNCZWMGM-VOIUYBSRSA-N 472.511 5.465 0 40 JKAB COc1cc([C@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)cc(Br)c1OC 709695 VKFHFHGJICJWII-CQSZACIVSA-N 491.179 5.856 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1Cc1ccccc1)Nc1ccc(Cl)cc1 709791 GKBPPCHXKHRKAO-OAQYLSRUSA-N 484.408 5.525 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 865621 IJBDUNSWUIEJPV-HUUCEWRRSA-N 455.267 6.103 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccccc2)cc1 921795 CRNMXRVWUUOJEK-AREMUKBSSA-N 456.590 5.437 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cc1cccs1 922095 HKOIXLJPRRZRFX-DEOSSOPVSA-N 470.635 5.710 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 922497 JTBIUAMUNNJXHX-HHHXNRCGSA-N 492.641 5.618 0 40 JKAB Cc1sc2ncn3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nnc3c2c1C 925323 VBTGEQVCRVLYAB-UHFFFAOYSA-N 471.917 5.359 0 40 JKAB Cc1cccc(C)c1NC(=O)C(C)(C)NC(=O)c1cccc(N2C(=O)CS[C@H]2c2ccccc2)c1 1004783 KVEAYIOTWRAQSN-SANMLTNESA-N 487.625 5.229 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3c(C)cccc3C)nnc2-c2ccncc2)cc1 1223920 XFRXMKMTPNUIQW-GOSISDBHSA-N 459.575 5.074 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)NCc3ccccc3)cc12 1327062 ZKKFQTLPIRRPKD-UHFFFAOYSA-N 459.977 5.710 0 40 JKAB COc1ccc(-c2cnn(-c3ccc4c(C(F)(F)F)cc(C(F)(F)F)nc4n3)c2N)cc1 1393416 NWUVDCUAAFPBPZ-UHFFFAOYSA-N 453.346 5.111 0 40 JKAB COc1ccc(-c2nnc(Nc3ccc4c(c3)ncn4-c3ccccc3OC)c3ccccc23)cc1 1458742 HPLGCZDMIZBOPS-UHFFFAOYSA-N 473.536 6.397 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCCOc1ccc(Cl)cc1Cl 1827523 SUYYWYOGQWUQQG-UHFFFAOYSA-N 487.814 7.273 0 40 JKAB CCOc1ccc(-c2c(C)sc(NC(=O)COc3ccccc3C(C)C)c2C(=O)OC)cc1 1979825 LNPITPSYOHAYMI-UHFFFAOYSA-N 467.587 6.050 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2sc3c(c2c1=O)CCCC3 2074010 SIWZKZHCFFBFEE-UHFFFAOYSA-N 461.612 5.272 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)sc(C)c1C 2095644 WABCIAIYDGXRHC-UHFFFAOYSA-N 460.555 6.018 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)/C=C/c2c(Cl)cccc2Cl)sc2c1CCCCC2 2115168 ZURKFFAXAOEDLV-VAWYXSNFSA-N 452.403 6.541 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2213603 MZYZVVPXDVYHFB-JOCHJYFZSA-N 472.497 5.609 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccccc3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)c1 2251330 VELNKNACEZILGB-UHFFFAOYSA-N 492.644 6.551 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)C[C@@H](C(C)C)OC3 2301585 REJUKQHCPCSBNF-FQEVSTJZSA-N 456.677 6.525 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(F)cc5)cn4c2C(=O)NC2CCCCC2)CCCC3)cc1 2405138 NEJFPTFLPQMNEN-UHFFFAOYSA-N 469.604 6.921 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1 2659524 LTIUBKXYZVLMBG-FMIVXFBMSA-N 455.341 6.215 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccccc3)nc1SCC(=O)Nc1cccc(C(=O)O)c1)O2 2687999 SAIQAQCVDYISFQ-UHFFFAOYSA-N 483.549 5.578 0 40 JKAB COc1cc2c(=O)c(C(=O)c3ccc(F)cc3)cn(Cc3ccc(Cl)cc3)c2cc1OC 2691219 JJYOCTOLOJSHEC-UHFFFAOYSA-N 451.881 5.091 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccccc3)nc1SCC(=O)Nc1c(C)cccc1C)O2 2716009 YDAPNIZUDWLENG-UHFFFAOYSA-N 467.594 6.496 0 40 JKAB CCc1c(C)sc(NC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)c1C(=O)OC 2768065 NMVJHEZLFLUURZ-UHFFFAOYSA-N 479.001 6.835 0 40 JKAB O=C(N[C@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccccc1Cl 3109636 MCYYUTZTSODOEP-AWEZNQCLSA-N 481.421 6.838 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)N3CCCC3)nnc2-c2ccc(Br)cc2)c1 3253363 ZDTVYYHOOGKANP-UHFFFAOYSA-N 471.424 5.028 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)cc1C 3274695 WENVEPZMWLHQHA-UHFFFAOYSA-N 499.478 6.560 0 40 JKAB Cc1cccc(NC(=O)CCCSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c1 3353514 JIKRXQCOIKAPDZ-UHFFFAOYSA-N 463.006 6.407 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc3c(s2)CC[C@@H](C)C3)c(C)n1C[C@H]1COc2ccccc2O1 3390069 QTXJPXPGTFDICK-UZLBHIALSA-N 479.598 5.171 0 40 JKAB COc1ccc(-c2csc3ncnc(OCC(=O)Nc4ccc(Cl)cc4C(F)(F)F)c23)cc1 3441031 YJMXHGPUPBQRBC-UHFFFAOYSA-N 493.894 6.057 0 40 JKAB O[C@@H](Cc1cccnc1)[C@H](Cc1ccc(Br)cc1)c1cc(Cl)cc(Cl)c1 4110382 YGJBVTBRKAALKD-RTWAWAEBSA-N 451.191 6.081 0 40 JKAB COc1cc2c(OC)cc1CCCC(=O)CCCc1cc(OC)c(cc1OC)CCCC(=O)CCC2 5810861 JXQVULFYRWCFSJ-UHFFFAOYSA-N 496.644 5.864 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2N2CCCCC2)cc1 6146277 KGJNAXDYTSOZOY-UHFFFAOYSA-N 479.602 5.129 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@H](C(C)(C)C)C4)cc1C 8439291 OJCRRAMZLJEJQQ-FQEVSTJZSA-N 475.654 7.463 0 40 JKAB O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)c1ccccc1F 8673690 SIDYMIPRBMJBPP-UHFFFAOYSA-N 463.559 5.369 0 40 JKAB O=C(Oc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1Br)c1ccccc1 8765677 LAOTUCRKPAOJEL-UHFFFAOYSA-N 482.355 5.622 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3nc4c(C)cccc4s3)cs2)cc1 8853009 PQTJLOJNVFPDNF-UHFFFAOYSA-N 468.629 5.282 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)cs2)cc1 8862266 JLJMIRBVLFHTTH-UHFFFAOYSA-N 485.034 6.270 0 40 JKAB COc1ccccc1OCCCCn1c([C@@H]2CC(=O)N(c3ccccc3F)C2)nc2ccccc21 8871483 NWWOPTUZNJPBCQ-HXUWFJFHSA-N 473.548 5.564 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1ccc(-c2sc(-c3ccccc3OC)nc2C)nn1 8875904 KBDFFZALPMEPHT-UHFFFAOYSA-N 492.626 5.632 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)C12CC3CC(CC(C3)C1)C2 8923091 SGBGKVDRCMZKBH-BSGPVTAHSA-N 464.005 5.293 0 40 JKAB Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(I)cc1 8989995 SXPKQKYYHFVVIY-UHFFFAOYSA-N 470.335 6.129 0 40 JKAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1 9064564 CYGYSEJCZDJWJA-UHFFFAOYSA-N 454.599 5.262 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCC(=O)NC(C)(C)C)cc1 9095221 DKCHAYLZEOCUKS-NDEPHWFRSA-N 465.597 5.993 0 40 JKAB NC(=O)N[C@H](CC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(Cl)cc1 9125177 KHDNRFIPKMLDRV-HXUWFJFHSA-N 464.978 5.279 0 40 JKAB Cc1c(Cl)ccc2sc(N3CCN(C(=O)c4ccccc4Oc4ccccc4)CC3)nc12 9345762 RTYCFVAMZUBWPI-UHFFFAOYSA-N 463.990 6.013 0 40 JKAB COc1ccc(-c2c/c(=N\c3ccc4c(c3)OCO4)c3cc(Br)ccc3o2)cc1OC 9410239 PZWLTNVLHWYAPA-NLRVBDNBSA-N 480.314 5.841 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)o1 9465149 GOIXWLBRMXUEAZ-CYBMUJFWSA-N 475.599 6.122 0 40 JKAB CSCc1c(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)oc2ccccc12 9493422 YRDTVKCOJIKWHL-UHFFFAOYSA-N 457.857 5.764 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 9497766 ZNRPTKLTZSFVHY-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)Cc3ccc4c(c3)OCO4)c2-c2nc3ccccc3s2)C1 9521402 WLCFCDIOPUAWLF-CQSZACIVSA-N 462.596 6.060 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1cc(Br)ccc1Cl 9633433 YSSUVJMVKZAJBF-UHFFFAOYSA-N 451.729 5.250 0 40 JKAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCc1nc(-c2cccc(Cl)c2)no1 9700269 VRSGJTIRLGPXRP-AWEZNQCLSA-N 489.960 5.199 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@@H](C)O)cc4)c(Cl)c3N2)cc1 9781029 HDWPAJWJBOYYBC-PJSAGSTRSA-N 494.901 5.511 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)cc1OC 10000131 XDXJITNYRUCHLH-UHFFFAOYSA-N 479.583 5.297 0 40 JKAB CCOc1ccccc1-c1nc(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)cs1 10080553 PZAUFWWYVWBNNZ-HSZRJFAPSA-N 452.576 5.858 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 10331120 WAKMDVHSNBOJBS-UHFFFAOYSA-N 466.559 5.005 0 40 JKAB Cc1c(Cl)cccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 10691782 SFUHQNJMOZAIQS-UHFFFAOYSA-N 475.825 5.136 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2ccc(C(C)C)cc2)s1 12492215 JMIOULCHFIGNEC-NRFANRHFSA-N 466.569 6.265 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3ccc(C)c(C)c3)(N3CCCC3)C(C)(C)C)ccc21 12524732 VIBRVORBDPUEHD-UUWRZZSWSA-N 471.629 8.399 0 40 JKAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C1(c2ccc(Cl)cc2)CCCC1 12600317 HPYKFEKXSSRQAL-UHFFFAOYSA-N 467.418 5.228 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)n(-c3ccccc3)c(=O)c2c1C 12625175 WWDYKCWQBVABOI-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)OCc2cccc3ccccc23)cc1 12632961 IUCOKVSOWQSWTL-LJAQVGFWSA-N 492.575 6.050 0 40 JKAB O=C(COc1ncnc2sc(-c3ccccc3)cc12)N(Cc1ccccc1)Cc1ccccc1 12638803 PILNXIDFFBOKHA-UHFFFAOYSA-N 465.578 5.966 0 40 JKAB O=C(c1ccccc1SCc1cccs1)N1CCN(Cc2csc(-c3ccco3)n2)CC1 12750124 SSOLRHDUKKKLSO-UHFFFAOYSA-N 481.668 5.715 0 40 JKAB Cc1cc(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)c(C)n1[C@@H]1CCS(=O)(=O)C1 12768651 JGAPVBUEJIBNHP-GOSISDBHSA-N 497.667 5.111 0 40 JKAB COc1cc(CNC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccc1OCc1ccccc1 13018350 CWHXJSOETSVWNP-HSZRJFAPSA-N 493.003 5.096 0 40 JKAB C[C@@H]1CCCN(C(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C(C)(C)C)C4)C1 13065330 BGUOSZZVBHJMHD-NVXWUHKLSA-N 457.709 6.070 0 40 JKAB CCc1cc(=O)oc2cc(OC(=O)c3oc4ccccc4c3CSc3nc(C)cs3)ccc12 13076007 BNOQVUDRXXCYBV-UHFFFAOYSA-N 477.563 6.378 0 40 JKAB CCN(C(=O)Cn1c(COc2ccc(Cl)cc2Cl)nc2ccccc21)C1CCCCC1 13145645 GTWUGRFDIHMCLQ-UHFFFAOYSA-N 460.405 6.103 0 40 JKAB CCCCOCCCn1c(-c2cc(OC)c(OC)c(OC)c2)cs/c1=N\c1ccccc1F 13145931 BNVTYDFGNULJIB-RFBIWTDZSA-N 474.598 5.821 0 40 JKAB CCc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1 13496824 QYEQRQQFSWECSS-XMMPIXPASA-N 474.561 5.262 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13497548 PAKHDFSXZJSUQF-VWLOTQADSA-N 466.603 5.030 0 40 JKAB Cc1cc2cc3c(cc2nc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)CCC3 13502688 WKLASIPAAVDIKU-UHFFFAOYSA-N 450.913 6.435 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 13562599 DILIGUMBPFBSNO-BGYRXZFFSA-N 478.662 5.680 0 40 JKAB C/C(=C\C(=O)Nc1ccc(S[C@@H](C)C(=O)N(c2ccccc2)c2ccccc2)cc1)C(=O)O 13579190 OODPTIKCFCDSDM-QZZNQRLBSA-N 460.555 5.502 0 40 JKAB C[C@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13669808 IQTQGWCHNLBMSR-AWEZNQCLSA-N 490.975 5.300 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@H](c2ccc(F)cc2)C[C@H](c2ccc(C)cc2)N3)cc1 13758966 RIIMSVKZTOOKIU-RPWUZVMVSA-N 471.536 5.062 0 40 JKAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1 13954553 GHBITCMZMYANHA-UHFFFAOYSA-N 462.380 6.171 0 40 JKAB Fc1ccc(Cn2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)c(Cl)c1 13960656 PBLOUHGHUKAPJE-UHFFFAOYSA-N 494.847 7.261 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(Br)cc1 14071252 CRBBCYGAGAJHKA-UHFFFAOYSA-N 451.777 5.112 0 40 JKAB O=C(c1ccco1)N1CCC(Nc2nc(CSc3ccccc3)nc3sc4c(c23)CCC4)CC1 14171917 WXWNRQWUWNMLOR-UHFFFAOYSA-N 490.654 5.782 0 40 JKAB O=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14271943 AVGBEDLTJMXIOZ-UHFFFAOYSA-N 456.798 5.258 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)sc2c1CCC2 14274282 MCUADFMOLOEETI-UHFFFAOYSA-N 480.611 5.119 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)c1 14275812 LXGOPABKUMDHNE-UHFFFAOYSA-N 487.629 5.768 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(-c2nc3cc(Cl)cc(Cl)c3o2)ccc1C 14277787 IYMQJNUGJNROCD-UHFFFAOYSA-N 496.177 7.678 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 14277932 NMIZDVLIHHPITB-UHFFFAOYSA-N 495.406 7.867 0 40 JKAB Cc1cccc(CSc2ncc(Sc3ccccc3)c(C(=O)Nc3ccc(F)cc3)n2)c1 15860638 KAOHDFPSVKHRLW-UHFFFAOYSA-N 461.587 6.620 0 40 JKAB O=C(O)c1ccc(CNCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 16401611 RDJXTNYFGUYPPR-UHFFFAOYSA-N 495.200 6.323 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2F)cc1 19855593 DGNCPHDJJQKKIQ-UHFFFAOYSA-N 490.556 5.760 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccc(C(C)C)cc2)cc1 19856783 JQFYSXZCOWIRHI-UHFFFAOYSA-N 458.530 5.231 0 40 JKAB CN1CCc2c(sc3nc(SCc4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 20292220 QNZUUBVNIQUJOD-UHFFFAOYSA-N 454.020 5.381 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)c4cccc(OCc5ccccc5)c4)ccc3o2)cc1 20411216 KQLGQWNUDCIIQJ-UHFFFAOYSA-N 462.549 7.450 0 40 JKAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 20454641 USHFKDQBAZXZNQ-QGZVFWFLSA-N 452.019 6.988 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2c3c(ccc2c1=O)OCN(Cc1ccncc1)C3 20648763 PRDVKEKBWSXBKN-UHFFFAOYSA-N 468.431 5.235 0 40 JKAB biogenic COc1ccccc1Oc1coc2c3c(ccc2c1=O)OCN(C[C@@H]1CCCN2CCCC[C@H]12)C3 20763427 GWPIUSSYLMFOLM-SIKLNZKXSA-N 476.573 5.010 0 40 JKAB biogenic CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(O)c(OCC)c1 21005699 YZKJRYBJFRFOTD-SANMLTNESA-N 485.540 5.139 0 40 JKAB N[C@H](CC(=O)O)[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1Cl 21301663 UXMOVIIOTRVXOG-ISKFKSNPSA-N 470.352 5.235 0 40 JKAB CC(C)(C)C(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(Cn4cccn4)cc3)n2)cc1 21448461 AOMGBLLUIVFIJG-UHFFFAOYSA-N 459.575 5.292 0 40 JKAB CCC[C@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)Nc3ccc(C(C)C)cc3)N2C1=O 21936200 BOWYWXWCLSFSIG-FGZHOGPDSA-N 462.619 5.719 0 40 JKAB CCOc1cc(CNn2c(CC)n[nH]c2=S)cc(Br)c1OCc1ccccc1F 22110454 ZPPFBFGUBOUSOJ-UHFFFAOYSA-N 481.391 5.126 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22275791 GZKKBASFSQUKIU-UHFFFAOYSA-N 494.613 5.129 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 22429523 UCFJXSVNQRIAOY-RUZDIDTESA-N 485.049 5.747 0 40 JKAB CC(C)n1ncc2cc(/C=C/c3nc4ccccc4c(=O)n3-c3ccc(C(=O)O)cc3)c(Cl)nc21 24829388 PIGWPNSOLXJSAV-FMIVXFBMSA-N 485.931 5.233 0 40 JKAB Cc1nc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2C(F)(F)F)CCCC4)no1 24829743 JCTOVJRDWVJVQR-UHFFFAOYSA-N 478.521 5.329 0 40 JKAB Cc1ccccc1CSc1ncc(Br)c(C(=O)Nc2ccc3ccccc3c2)n1 27795526 VFQDMFDOLZQHPU-UHFFFAOYSA-N 464.388 6.245 0 40 JKAB CCN(C(=O)COc1ccc(Cl)cc1Cl)[C@@H](c1ccc(OC)cc1)c1c[nH]c2ccccc12 27993217 FBNYOHAFMDGVEM-SANMLTNESA-N 483.395 6.500 0 40 JKAB CS(=O)(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1Cl 30751153 WSQGINAXRAWEPK-UHFFFAOYSA-N 451.331 5.410 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1cccc(Cl)c1Cl 32693322 KMILIVQWFCYIOL-UHFFFAOYSA-N 466.393 6.848 0 40 JKAB CCCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2c(-c3ccccc3)cn(C)c2c1=O 33114469 JTQJOKNSXSYQCN-UHFFFAOYSA-N 481.021 5.505 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)c4n[nH]c(-c5ccccc5)c4[C@H]3c3cccc(O)c3)c2c1 36359096 RIAIXNDHUGOHJV-HHHXNRCGSA-N 464.525 5.060 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccccc4)o3)c2)cc1OCC 39760920 GKEUCSWNNUDRNN-UHFFFAOYSA-N 472.501 5.039 0 40 JKAB CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 41091746 YGQWBUIYJYLXBU-UHFFFAOYSA-N 492.685 5.613 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)c(C)c1 44791900 CANKMMSLFGACMV-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 44840894 RMWOFEISEZWRRY-DEOSSOPVSA-N 493.069 5.431 0 40 JKAB CC(C)(C)c1cc(N2CCN(Cc3ccc(Cl)cc3)CC2)n2ncc(-c3ccccc3)c2n1 54284477 BHSMZPYZHPZDIA-UHFFFAOYSA-N 460.025 5.669 0 40 JKAB COc1cc(CN2COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)cc(OC)c1OC 61997625 DVGIJGMGVGSVLE-UHFFFAOYSA-N 487.552 5.070 0 40 JKAB biogenic O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](c1ccccc1)N1CCN(c2ccccc2O)CC1 62646944 UNZLDSNMBFQMGB-HSZRJFAPSA-N 489.925 5.566 0 40 JKAB Cc1ccc(-n2nc(-c3nc(-c4ccc(Br)cc4)no3)c3ccccc3c2=O)cc1C 64950031 ZMXLAEWYECSGKH-UHFFFAOYSA-N 473.330 5.482 0 40 JKAB O=C1c2c(c(-c3ccccc3)nn2-c2ccccc2)[C@H](c2ccc(Cl)cc2)N1c1ccc(O)cc1 66088176 GNJXIBHTDKHBHK-MHZLTWQESA-N 477.951 6.648 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccsc3c2=O)c1 67216778 ABVRFJOKMTWSEL-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB COc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 72332596 PSAXLHIJDMAXTD-REWPJTCUSA-N 469.766 6.353 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3ccc(OC)cc3OC)CC2)N=C1c1ccc(C)c(C)c1 96399244 PJAWWVBVPKLASQ-UHFFFAOYSA-N 480.634 5.299 0 40 JKAB Brc1c2nsnc2c(Br)c2nc(-c3ccccc3)c(-c3ccccc3)nc12 98180736 DAUQYSOWAULYBE-UHFFFAOYSA-N 498.203 6.494 0 40 JKAB O=C(c1ccccc1)C(C(=O)c1ccccc1)[C@H](c1ccccc1)c1nc2ccccc2[nH]c1=O 101196584 BZYVAJTWCVKIHC-VWLOTQADSA-N 458.517 5.437 0 40 JKAB O=C(c1cccs1)[C@H]1C(c2ccccc2OCc2ccccc2)=NO[C@@]12C(=O)Nc1ccccc12 102898403 BLCBUVGNPIGVHO-UFHPHHKVSA-N 480.545 5.408 0 40 JKAB CCOc1ccc(/N=c2\scc(-c3ccc(CC)cc3)n2Cc2ccc3c(c2)OCO3)cc1 102962604 KHTRYSFNTNRFQS-DQSJHHFOSA-N 458.583 6.187 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2/N=c2\cc(-c3ccccc3)[nH]n2-c2ccccc2)cc1 102974251 WCTFGGOGKBZWHQ-SJCQXOIGSA-N 460.537 5.966 0 40 JKAB C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3CCc3ccccc3)cc21 103611808 BFQNMLXLGMQRBY-KRWDZBQOSA-N 488.638 5.204 0 40 JKAB Nc1c(C(=O)Nc2ccc(C(F)(F)F)cn2)sc2nc(-c3ccc(Cl)c(Cl)c3)ccc12 215712957 GFOOIVFKNNJCOU-UHFFFAOYSA-N 483.302 6.518 0 40 JKAB Cc1c(CCC(=O)NC[C@H]2CC[C@@H](C(=O)O)CC2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 217449486 OVLBBQYBVGJVMU-KESTWPANSA-N 487.552 5.454 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4ccccc4c3)ccc2Cl)cc1C 222771851 RZUKWZLCEPLFJW-UHFFFAOYSA-N 479.001 5.841 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCc1cccc2ccccc12 222894039 KWYCKWRXQBGNOO-UHFFFAOYSA-N 484.621 5.230 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222977336 JVWSEETZCMUMLO-SFHVURJKSA-N 477.476 6.381 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1 223146855 WYOQKCJIBFCTPX-ZWKOTPCHSA-N 477.468 5.263 0 40 JKAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223285295 URNYESCIVCZACY-NHCUHLMSSA-N 461.418 5.183 0 40 JKAB O=C(NCCC1=CCCCC1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223355570 PFLXETUMKXSRMK-WJOKGBTCSA-N 480.652 6.396 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 223378345 LCZLYOVZCCFRNS-GOSISDBHSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 223450040 JLQRULHHCLQJJS-NRFANRHFSA-N 481.489 6.116 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 223595213 IXDLIBXZSIMLFC-RXFWQSSRSA-N 497.466 6.091 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 223714089 CKSOAFBCEHDNCU-CUNXSJBXSA-N 492.660 5.863 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(C)cc2)o1 223718967 UPBFTRXENFRVJT-GOTSBHOMSA-N 467.616 5.060 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223806252 INGHLWMJDVXDLT-RUZDIDTESA-N 471.085 6.294 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 223841691 UXBOQZWWPOZFQB-QHCPKHFHSA-N 463.449 5.876 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c(C)c1 223963923 OWGTUBYJDDNLHZ-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3)o2)N1c1ccc2c(c1)OCO2 224028591 AFTLRLWQHVFTGV-BJKOFHAPSA-N 475.957 5.901 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(Cl)cccc1Cl 224154200 YDTDFMCYYDZODR-AREMUKBSSA-N 497.466 6.011 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 224217967 GEWWBWYNAHLSNE-DQEYMECFSA-N 469.566 5.834 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 224244607 ZYLQLZHENBWWJB-VWLOTQADSA-N 479.020 5.194 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 224286157 YZUGQOLXPZGPQB-RUZDIDTESA-N 466.984 5.188 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)cc1 224326988 HYESFVNVHYEVLT-GOTSBHOMSA-N 459.644 5.685 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1Cc1ccccc1 224397669 KBTAHUFWPSVNRR-UIOOFZCWSA-N 456.590 5.864 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 224412611 SGNSCLPPEYTGPM-SFHVURJKSA-N 487.427 5.715 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 224413792 PHTMSYGEVXVTDD-SFHVURJKSA-N 481.489 5.806 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1Cl 224425863 AAHRRJXFJSQSLZ-XZOQPEGZSA-N 466.944 5.981 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1cc(C)cc(C)c1C 224611547 IBWQYAVYSHYQJJ-UHFFFAOYSA-N 495.619 7.421 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1CSc1ccc(Cl)cc1 224679624 FFUOGJAVMLFTNP-UHFFFAOYSA-N 454.979 6.242 0 40 JKAB COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224759058 SZSPHIAFQVBSEU-UHFFFAOYSA-N 496.482 5.072 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 224788407 PTPVRNRDIWZKRW-QGZVFWFLSA-N 456.995 5.503 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(CC)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224800669 BHSHCNYVGPHYNB-UHFFFAOYSA-N 470.566 5.005 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224804264 LFPGAKHHGLWDQY-NRFANRHFSA-N 463.021 5.806 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224830250 HUMRFJDXMWWENE-SVBPBHIXSA-N 499.640 5.138 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224931157 LLQZONLVHFHWNU-MHZLTWQESA-N 492.660 5.532 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(c2cccc(Cl)c2)CC1 224963836 WKGLDEDCCQUSSL-UHFFFAOYSA-N 478.379 6.278 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225159161 YSSICYVYJGATRA-MOPGFXCFSA-N 459.030 5.348 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 225189449 MCZUIJYANPKCJJ-XMMPIXPASA-N 456.627 5.315 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225415697 HIICLATUVUNWAF-IAGOWNOFSA-N 497.488 5.567 0 40 JKAB Cc1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)ccc1OCc1ccccc1 225557423 BGZDHVFLMIHNTK-UHFFFAOYSA-N 468.424 7.721 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)c1 225651633 OJJXESWCARETPC-SXOMAYOGSA-N 481.625 5.182 0 40 JKAB COc1ccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225667760 NUEOQJAHFYKTLV-MRXNPFEDSA-N 483.461 5.177 0 40 JKAB CC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C(=O)OC 225779703 UVKLEQPPOCNTHZ-OAHLLOKOSA-N 480.388 5.644 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)n2)C1 225981821 PSYOLJOFVWZYPS-IAGOWNOFSA-N 492.520 6.064 0 40 JKAB Cc1nc2cc(C(=O)N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)ccc2n1Cc1ccccc1 257241643 HYWXQUPCKGNRMP-UHFFFAOYSA-N 481.474 5.139 0 40 JKAB O=C(c1ccc(Cl)c(N2CCCCC2)c1)N1CCOC[C@@H](Cc2cccc3cccnc23)C1 257258500 KUHDYYWHVGMUCW-FQEVSTJZSA-N 464.009 5.210 0 40 JKAB CC(C)Oc1cccc(CN(CC(=O)O)C(=O)CCn2c(C3CCCCC3)nc3ccccc32)c1 257258554 KUNFTRYSAWQPTG-UHFFFAOYSA-N 477.605 5.375 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cccc(Cl)c2)Cc2ccc3cc[nH]c3c2)C1 257263921 LSABLJKGCZHIQR-KAYWLYCHSA-N 490.003 5.205 0 40 JKAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC[C@H]1c1cccc(Cc2cccc(F)c2)n1 257306574 SUWKVCPNIMIEJO-VWLOTQADSA-N 453.521 5.322 0 40 JKAB Cc1ccccc1[C@H](NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O)c1ccccc1 260813062 PDCUANAXZUURPF-HHHXNRCGSA-N 464.631 5.064 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1NC(=O)c1ccccc1 408555222 FJXLUNBLRLJFGD-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB O=C(COc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1Cl)Nc1ccccc1F 408559312 ZDJGBCVLKFDNIM-UHFFFAOYSA-N 453.728 6.416 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccccc2I)n(CC)c1-c1ccc(C)cc1 408564045 XFVVTZVPDQUGQD-GYHWCHFESA-N 490.410 5.843 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cc3c(N4CCCC4)nc(SC)nc3s2)cc1 408617069 BIKAHEVEJGCNAV-UHFFFAOYSA-N 470.620 5.223 0 40 JKAB CCc1nc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)O)n[nH]1 408630486 AHMQFWRCYQLXRY-MFOYZWKCSA-N 484.792 6.124 0 40 JKAB CC(C)(C)c1cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc(C(C)(C)C)c1O 408634065 OKWKOFRBTWYZAF-UYRXBGFRSA-N 486.037 6.644 0 40 JKAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1 408669709 YKMQQLYHLYLOAF-JVFUWBCBSA-N 497.588 5.117 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1cc(Cl)ccc1Cl 408674595 ALLNUZMZHQWRFL-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(Cl)cc2)c1C 408695863 UEYNGIPLAVWPLH-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2cccc(C)c2C)cc1 408699492 UNADBGVIGTYIPE-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(Cl)c(C(F)(F)F)c1 408704298 LMKWYXWPRJBMNU-UHFFFAOYSA-N 468.884 5.440 0 40 JKAB Cc1ccc(C)c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408705156 YZJPZBJEUZAJQD-VWLOTQADSA-N 450.991 5.983 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCC(=O)Nc2ccccc2C(C)C)=N1 408991636 QTNLUWGJZKIBGI-MHZLTWQESA-N 498.652 6.095 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1cccc(F)c1 409022584 BPPQRMCVUGQIJN-DJKKODMXSA-N 480.355 5.621 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409119541 STGPGFNNKBKRLK-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB CC1(C)OC(=O)C([C@@H](c2ccccc2OCc2cccc(F)c2)c2c[nH]c3ccccc23)C(=O)O1 409122449 YXBXDFWJAHWVAO-DEOSSOPVSA-N 473.500 5.470 0 40 JKAB O=C(NCCSC1CCCCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409166299 DBAQUTHZGSQYST-BUFOOBCNSA-N 460.687 6.779 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C(=O)N1Cc1ccccc1 409228865 GDUWGAPAVWZWAL-PCLIKHOPSA-N 468.940 6.165 0 40 JKAB O=C1S/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N1Cc1ccc(Cl)cc1 409237218 IKRPERJHWRGTHI-ZVHZXABRSA-N 476.960 6.719 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)Nc1ccc(Cl)cc1Cl 409259876 GXOMBTFJTHJMPX-UHFFFAOYSA-N 499.803 5.143 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OCC(C)C 409350071 XAZVQWAEGZSWHN-OYKKKHCWSA-N 496.629 5.919 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1Cl)c1ccc(C)c(C)c1 409390027 TTWZOKDLKFYPDX-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB COc1ccc(OC)c(CCc2nc(-c3ccc(Cl)cc3OC(C)C)ccc2C(=O)O)c1 585266026 ZOIKEKYEDGFQAX-UHFFFAOYSA-N 455.938 5.690 0 40 JKAB C[C@]1(Cc2ccccc2Cl)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 585266921 VXPLQVLBPIHQPE-MHZLTWQESA-N 463.961 5.046 0 40 JKAB CC(C)CCN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)(C)C)cc1)O2 585267443 OQYMICPLYSPMLV-NDEPHWFRSA-N 451.607 5.493 0 40 JKAB COc1ccc(CN2CCC[C@](COc3ccc(C)cc3)(OC)CC2)cc1OCCn1ccnc1C 585272435 TZHSJRQAPFNJMR-LJAQVGFWSA-N 493.648 5.038 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562214 KCHJWMNVMQPJGC-SANMLTNESA-N 470.613 5.383 0 40 JKAB Cc1ncc(C(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2Cc2ccccc2)c(C)n1 643582172 UAIMTNGGVWITRJ-SANMLTNESA-N 478.596 5.352 0 40 JKAB Cc1cnc(Nc2cccc(CC3CCN(CC(=O)N(C(C)C)C4CCCCC4)CC3)n2)s1 2037835901 HBZQVMHVVIOFLZ-UHFFFAOYSA-N 469.699 5.414 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](COc3cccc(Cl)c3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 2037844041 LRYHJXYLRIZTPN-RRPUWOKSSA-N 477.958 6.576 0 40 JKAB Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2Cc2ccccc2)cc1 624609 HZVBOZLPBZTVQZ-UHFFFAOYSA-N 494.418 5.069 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)F)n3ncc(C(=O)NCc4cccc(C(F)(F)F)c4)c3N2)cc1 900638 ZNHLHKRILYRFOA-RBUKOAKNSA-N 464.438 5.503 0 40 JKAB O=C(CSc1nnc(COc2ccc(F)cc2)o1)N1c2ccccc2CCc2ccccc21 905451 JRIIWQDUIYRONJ-UHFFFAOYSA-N 461.518 5.343 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccc(F)cc2)cc1 921812 ZGMJEGWJONPPDX-SANMLTNESA-N 474.580 5.576 0 40 JKAB COC(=O)c1cc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)cc(C(=O)OC)c1 1000955 DLBFDKNCDAXKDM-UHFFFAOYSA-N 454.482 5.036 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3ccccc3c2=O)cc1 1225036 ZMBPKXKYJFAQMX-UHFFFAOYSA-N 465.962 5.169 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)CCC3)o1 1333627 AYHUKVSIJRYHDO-SANMLTNESA-N 462.615 5.514 0 40 JKAB Cc1ccccc1CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1378229 UBNPTNDNKUUONF-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@@H](c2cccs2)N(c2ccc(Br)cc2)C3=O)cc1 1404741 GWVVSXLNUPXCJQ-JOCHJYFZSA-N 480.387 6.049 0 40 JKAB aggregator COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cccc(OCc2ccccc2)c1 1414005 GEGGQYVGPMREQG-UHFFFAOYSA-N 450.494 6.335 0 40 JKAB Cc1ccc(SC2=C(N3CCN(c4ccccc4)CC3)C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1 1806246 JYCJSVCFBQXHJV-UHFFFAOYSA-N 483.637 5.311 0 40 JKAB Clc1cccc(-c2onc3ccc(Sc4ccc5noc(-c6cccc(Cl)c6)c5c4)cc23)c1 1832983 KZQZRRQGMYRVFP-UHFFFAOYSA-N 489.383 8.761 0 40 JKAB CCc1ccc(-c2nc3cc(NC(=O)c4cccc(I)c4)ccc3o2)cc1 2053155 HOFKIWCJZIWLQU-UHFFFAOYSA-N 468.294 5.914 0 40 JKAB O=C1OC(c2cc(F)c(F)cc2Cl)=N/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 2054678 YEIHSDQOFXWIMI-REZTVBANSA-N 453.750 6.242 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 2057948 VAFBBFWHZOJHKY-UHFFFAOYSA-N 459.336 6.622 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)sc2c1CCCCC2 2081273 GFDULDDKOPFLTP-OAHLLOKOSA-N 450.000 5.952 0 40 JKAB COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)cc1OC 2305789 RIUGZJGKMMEMAN-YLJYHZDGSA-N 460.456 5.121 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Br)cc1)N(CCCOC(C)C)C3=O 2356505 GZHQCWOYQNRNGG-JOCHJYFZSA-N 484.390 5.533 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12 2432715 KEULLMSRTGQWQM-QGZVFWFLSA-N 455.587 5.028 0 40 JKAB COc1ccc(CCn2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 2435847 OBOLFCJUBXRUMH-HXUWFJFHSA-N 493.611 5.169 0 40 JKAB CC(C)c1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1 2714841 YEMNAJRKQYPYPR-UHFFFAOYSA-N 472.514 7.973 0 40 JKAB COc1ccc(CCNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1OC 2759242 VTVTYRRSNPAQQF-UHFFFAOYSA-N 491.385 5.654 0 40 JKAB COc1ccc(CCNc2nc(SCc3cccc(Cl)c3)nc3ccccc23)cc1OC 2948791 GNXDGRZTBMGPAH-UHFFFAOYSA-N 466.006 6.247 0 40 JKAB O=C(c1cc2cc(Br)cc(Br)c2o1)N(C1CCCCC1)C1CCCCC1 3179473 BJSQUKCHPXUSIA-UHFFFAOYSA-N 483.244 7.065 0 40 JKAB O=C(Nc1ccc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccc(Cl)cc1 3200161 PLWFSAYVCFNLHQ-UHFFFAOYSA-N 461.348 7.165 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N(C)[C@@]3(c4ccccc4Cl)CCCCC3=O)cc12 3231036 AZLOXIHWKRXDTK-AREMUKBSSA-N 496.007 6.299 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)c3ccccc3Br)cc12 3238229 UWEXDSKUIUBKDX-UHFFFAOYSA-N 455.333 5.198 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1oc2ccccc2c1CSCc1ccccc1 3334909 VPKIQMFBXRYDRE-UHFFFAOYSA-N 463.602 7.386 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 3364517 DMHAWBLYLGZOMW-UHFFFAOYSA-N 484.990 5.033 0 40 JKAB Cc1c(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)oc2ccc(Br)cc12 3371543 QDVNBPYJHPPVIY-UHFFFAOYSA-N 478.342 5.566 0 40 JKAB COc1ccc(C2=NCCc3cc(OC)c(OCc4ccccc4)cc32)cc1OCc1ccccc1 3847248 DOGNWOCEJRTOLZ-UHFFFAOYSA-N 479.576 6.255 0 40 JKAB biogenic CSc1ccccc1NC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 4181706 SYMGACHCLHSPON-UHFFFAOYSA-N 454.477 5.488 0 40 JKAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1 4777435 NDCSLSQMEBPVPR-QHCPKHFHSA-N 457.615 5.141 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)sc2c1CC[C@H](CC)C2 8430314 OXFPBGIUEKIGGE-RSPDNQDQSA-N 452.403 6.398 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2)CC1=O 8755720 NWLSKGMOCMXXIZ-SFHVURJKSA-N 461.949 5.298 0 40 JKAB Cc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccccc4Br)C3)nc3ccccc32)cc1 8758271 DZAUTFJUNMUQFM-IBGZPJMESA-N 490.401 5.707 0 40 JKAB Cc1cc(O)c(Sc2c(O)cc(C)cc2C(C)(C)c2ccccc2)c(C(C)(C)c2ccccc2)c1 8781102 VLIPREQHEAPOQI-UHFFFAOYSA-N 482.689 8.518 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)cc1Cl 8810385 VTBSGRZOONCKTD-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB Brc1cccc(-c2nc3nc4ccccc4nc3n2-c2cccc(Br)c2)c1 8836495 JBJPYGYDHTYLCL-UHFFFAOYSA-N 480.163 6.161 0 40 JKAB O=C(CSc1nc(CC(=O)Nc2ccc(Oc3ccccc3)cc2)cs1)Nc1ccc(F)cc1 8852024 DSKICMWUIKIPRZ-UHFFFAOYSA-N 493.585 5.987 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)Nc1cccc2ccccc12 8901670 JNRMTIWORHCYNH-UHFFFAOYSA-N 464.978 5.729 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)cc1 8917584 GQRJGLWXSKVFRS-UHFFFAOYSA-N 493.519 5.169 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)C34CC5CC(CC(C5)C3)C4)c3cc(Cl)ccc32)cc1 8922903 AHVURNGGHZGGDX-BSGPVTAHSA-N 464.005 5.558 0 40 JKAB O=C(NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12)c1ccc(Br)o1 8924048 JJNTYKJRHTUSJJ-UHFFFAOYSA-N 459.340 5.852 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SCc4ccc(C)cc4C)n(-c4ccccc4)c(=O)c23)CO1 8951292 XJEHDWAPNDOUCS-HHHXNRCGSA-N 476.667 6.598 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3cccs3)s/c(=N/c3ccccc3)n2C[C@@H]2CCCO2)cc1 9019579 CTHMJOGVCUTKOR-ZPKNHPDFSA-N 475.639 6.250 0 40 JKAB O=C(N[C@H](OC[C@@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccccc1Br 9033453 NHOWDDFUHDJVCH-FDQGKXFDSA-N 498.676 5.156 0 40 JKAB biogenic COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 9046642 KGZJODOEMITZMW-PQHLKRTFSA-N 496.994 7.170 0 40 JKAB Cc1ccccc1-c1nc2c(c(SCc3ccccc3Cl)n1)Cc1c(CO)cnc(C)c1O2 9116400 TXOLBHUXWOXPRI-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2c(c(=O)n1-c1ccccc1)[C@@H]1CCCC[C@H]1S2 9231998 FDKRTFOTNJROTL-UYAOXDASSA-N 463.628 5.404 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1 9281347 QXGWZEGRZNAXJN-XMMPIXPASA-N 456.505 6.239 0 40 JKAB CCC(CC)n1c(COc2ccccc2Cl)nnc1SCC(=O)c1ccccc1OC 9282952 HVFITPIIOLVWCW-UHFFFAOYSA-N 459.999 5.855 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C[C@H](c2ccc(Cl)cc2)N3)cc1 9291046 LUPJKPOLTRDORA-GEEGQQTBSA-N 485.975 5.738 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccccc2Cl)cc1 9307131 NWXBSIHAEVDEFR-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 9348962 GWLIFTYGFWQZON-UHFFFAOYSA-N 479.385 5.084 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)C12CC3CC(CC(C3)C1)C2 9391194 AYJZORSJUQVUHS-XTOQWRRBSA-N 479.646 5.152 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCC)cc1OC 9409252 JERNXVNWXIOHGX-SANMLTNESA-N 463.578 5.705 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 9518483 KIPCHNKZYUFABK-UHFFFAOYSA-N 492.915 5.863 0 40 JKAB O=C(NC[C@H](c1cccs1)c1c[nH]c2ccccc12)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9536905 PPEXQXFERCYVGI-CVDCTZTESA-N 492.044 5.683 0 40 JKAB COCCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccc(OCc2ccccc2)cc1 9601555 LAKXTPHZFUOVHD-UHFFFAOYSA-N 457.530 5.116 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nc(-c2ccccc2)n(-c2nc3ccccc3s2)n1 9668711 UNCSGDPEBBSPOC-UHFFFAOYSA-N 481.606 6.309 0 40 JKAB Cc1nnc(SCc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)n1C1CCCCC1 9846793 AYRYSXFFKJZBJI-UHFFFAOYSA-N 472.039 6.002 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(CC)cc1 9856059 BKHSHFHJYZBJQN-UHFFFAOYSA-N 468.553 5.141 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)o1 9908402 IPPXANUGJKWEKX-HOTGVXAUSA-N 498.605 5.457 0 40 JKAB CCc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(CC)cc3)c(-c3nc4ccccc4o3)c2)cc1 10010678 DOMJEEJPKOOEBZ-UHFFFAOYSA-N 490.559 7.091 0 40 JKAB CCOc1ccc(N2C(=O)N(Cc3ccc(F)cc3Cl)c3ccccc3S2(=O)=O)cc1 10273005 FDJYHSFGWXFFJZ-UHFFFAOYSA-N 460.914 5.213 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(Br)c3)c2C)cc1 10314648 VMTKESCDDUFOFB-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H](C)Sc2nc3ccccc3s2)c1 10964428 XWGBJPODJALIEN-ZDUSSCGKSA-N 484.068 5.100 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3c(c2=O)SCC3)c1 12140542 GPIVJJCMTVDMHX-UHFFFAOYSA-N 472.035 5.190 0 40 JKAB O=C1c2n[nH]c(-c3ccc(Cl)cc3)c2[C@H](c2cccnc2)N1CCc1c[nH]c2ccccc12 12323828 CFTNVBTXCRDKGF-VWLOTQADSA-N 453.933 5.394 0 40 JKAB CCOc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(-c3ccc(Cl)cc3)cs2)cc1 12441834 ZWXDQPKVOWQAPN-UHFFFAOYSA-N 468.966 5.374 0 40 JKAB Cc1cc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3-c2ccccc2)ccc1Br 12565209 RNLLDLSNGLEKJK-UHFFFAOYSA-N 497.396 6.719 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2n1CCc1ccccc1 12618313 GNYTVDYBZNRADQ-UHFFFAOYSA-N 451.979 5.672 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)nnc2-c2ccccc2Cl)cc1 12651702 QFADGKLLKILVID-IEGUWTFLSA-N 499.080 6.019 0 40 JKAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 12655603 RGVFUYNQSOINKU-UZLBHIALSA-N 491.499 6.000 0 40 JKAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCCC[C@@H]1c1nc2ccccc2s1 12677306 PGLDJIGUKDWOEF-QGZVFWFLSA-N 488.539 5.056 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)NCc2ccc(Cn3cncn3)cc2)cc1 12794261 HZMWKSXEGNASLF-UHFFFAOYSA-N 479.609 5.284 0 40 JKAB Cc1ccc(-c2csc3nc(CSc4nnc(NCc5ccccc5)s4)[nH]c(=O)c23)s1 12818921 CSHRBBCILIUDQE-UHFFFAOYSA-N 483.669 5.777 0 40 JKAB CC(C)(C)n1cc(C(=O)c2ccc3ccccc3c2Oc2ccc(C(F)(F)F)c(Cl)n2)cn1 12856115 OTPUBSZSQDVYKF-UHFFFAOYSA-N 473.882 6.882 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc(C)ccc2OC)cc1 13026601 ODNFDOVWLJHESS-RUZDIDTESA-N 462.546 5.052 0 40 JKAB Cc1ccc(Nc2nn(CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)c(=S)s2)cc1C 13073376 QDRAGKUMHULWMF-UHFFFAOYSA-N 480.585 5.228 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495645 KQXXIKZQZWLYDW-DEOSSOPVSA-N 474.609 5.383 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2cccs2)c1 13497410 QLEBGBOMJBNDDH-VWLOTQADSA-N 480.605 5.728 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13498362 MRFPQCRQOKVHGQ-SANMLTNESA-N 460.599 5.327 0 40 JKAB COc1ccccc1N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(C)cc4)nn23)CC1 13562694 NCCDNBHHLATEJI-UHFFFAOYSA-N 475.596 5.707 0 40 JKAB COc1ccc(-c2c/c(=N\c3ccc4c(c3)OCO4)c3cc(OC(=O)c4ccncc4)ccc3o2)cc1 13608325 NBESALSKORERSN-QFMPWRQOSA-N 492.487 5.684 0 40 JKAB CCCn1c(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs/c1=N\c1ccc(OC)cc1 13807214 WRVAPTBYXVZFRK-QPLCGJKRSA-N 485.675 5.432 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c(ncn3nc(-c4ccc(Cl)cc4)nc13)O2 13813424 BMUCQKPXUFDCGO-NRFANRHFSA-N 480.915 5.818 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)ccc3Cl)oc2c1 13844339 DQYOBSTUWWIXIR-UHFFFAOYSA-N 494.060 6.876 0 40 JKAB Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 13856307 VCKFDZRPUAPWKJ-UHFFFAOYSA-N 473.554 5.044 0 40 JKAB Cc1ccc(-c2nn(Cc3cccc(C(F)(F)F)c3)c(-c3ccc(C)c(C)c3)c2Cl)cc1C 13960660 TYEOQURBOUDVCG-UHFFFAOYSA-N 468.950 8.171 0 40 JKAB Cn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(Cl)cc1Cl 14069810 SELZPIXZHWGLDX-UHFFFAOYSA-N 462.189 5.827 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c(C)n1C[C@@H]1CCCO1 14124223 SSWKKQLJMIHLPO-FQEVSTJZSA-N 465.619 5.084 0 40 JKAB Cc1cc(C)c(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(C)c1 14135381 AZHPIRHHXUZJLZ-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 14152746 XERKVBNUWXYZDM-UHFFFAOYSA-N 470.904 5.280 0 40 JKAB O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1cccc(CN2CCCC2=O)c1 14183351 TYITXXBDTOEYBU-QHCPKHFHSA-N 471.988 5.506 0 40 JKAB COc1ccccc1[C@H]1[C@@H](C(=O)Nc2nc(C)c(C(C)=O)s2)CCC(=O)N1c1ccc(C)cc1 14252491 WELGVMKAKHKCMO-REWPJTCUSA-N 477.586 5.094 0 40 JKAB COc1c(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc2ccccc2c1Br 14277713 HDURDTCIMIPBDT-UHFFFAOYSA-N 474.314 6.066 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(I)c4)cc3n2)cc1 14278457 DAJUSPOREVMPSM-UHFFFAOYSA-N 482.325 5.148 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2cc(C)c3cc(C)cc(C)c3n2)cc1 14357787 SWLJFWVLANKZMG-MHZLTWQESA-N 495.648 6.639 0 40 JKAB COc1ccc(NC(=O)[C@H](OC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c2ccccc2)cc1 14679702 CXFGKINZURAFLA-HSZRJFAPSA-N 491.544 5.279 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1cc(F)ccc1F 15783766 ZIYUCRYJEPKUTB-VXKWHMMOSA-N 490.535 5.447 0 40 JKAB CC(=O)c1cccc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Sc2ccc(C)cc2)c1 15860645 NJESAHOVKVFXBH-UHFFFAOYSA-N 499.661 6.992 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2C)n2nc(-c3ccc(Cl)cc3)nc2N1 15913266 ZWZZHAJSTBNYJD-XMMPIXPASA-N 470.960 5.939 0 40 JKAB COc1cc2c(cc1NC(=O)c1sc3nc(C(F)(F)F)cc(C)c3c1N)oc1ccccc12 15931665 KMKSORXESPLOMW-UHFFFAOYSA-N 471.460 6.366 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 15938974 VFCBSJIUERGMTH-TXEJJXNPSA-N 454.855 5.611 0 40 JKAB CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2Cl)o1 15987016 UTWXROQUFYIASH-HXUWFJFHSA-N 485.009 6.305 0 40 JKAB CCc1cc(=O)oc2cc(OC(=O)[C@H](NC(=O)OCc3ccccc3)[C@H](C)CC)c(Cl)cc12 16021157 SHWOFJFMOIEPLR-IQMFZBJNSA-N 471.937 5.255 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)S2)cc1 16161906 LEMNWIOGFOFWJK-PLQXQRLBSA-N 485.436 6.734 0 40 JKAB Cc1cc(NC(=O)c2cccc3c(Cl)cccc23)ccc1NC(=O)c1cc2ccccc2o1 16282611 GXFOBZYVASCAME-UHFFFAOYSA-N 454.913 7.052 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)nc2c1 16348453 UGJGNQCXFSQIJC-JLHYYAGUSA-N 468.940 7.677 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc4ccccc4c3)n2-c2ccccc2)cc1 16789097 BESICAOFQVIXEQ-UHFFFAOYSA-N 477.633 7.360 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccccc3Cl)no2)cc1F 16846951 BXIZEFCXWBCALZ-UHFFFAOYSA-N 463.943 5.391 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3c([nH]c4ccccc43)c2=O)c1 17135638 DIQAGFPJONLZOK-UHFFFAOYSA-N 482.609 5.831 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2C)c1 17208054 FQLCXYFCCZSNKW-UHFFFAOYSA-N 497.418 5.862 0 40 JKAB CCOc1ccc(-c2cc(=O)c3ccc(NC(=O)c4ccccc4Br)cc3o2)cc1 17314881 LMQPNJINHVGIKU-UHFFFAOYSA-N 464.315 5.874 0 40 JKAB biogenic CC1(C)C[C@H](NC(=O)Nc2ccc(F)c(F)c2)C[C@](C)(CNC(=O)Nc2ccc(F)c(F)c2)C1 19075180 SGINSIHQRSVHST-FYSMJZIKSA-N 480.506 5.771 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(F)ccc3C)c(Cl)c2)cc1 20023494 SNTOZPOUEFIUQC-UHFFFAOYSA-N 492.956 5.005 0 40 JKAB O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 20435855 ORAXDBBBYJSNRQ-UHFFFAOYSA-N 488.651 5.460 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4cc(C)cc(C)c4)cc3c2)cc1C 20448003 GHJBCYXWVZOYCK-UHFFFAOYSA-N 494.638 5.913 0 40 JKAB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc4ccccc4n32)cc1 20970473 XQXGMQKEZZODNB-VWLOTQADSA-N 454.530 5.371 0 40 JKAB COc1ccc(-c2noc(CNS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)n2)cc1 22255315 WOMUUWACAJRGBF-UHFFFAOYSA-N 471.623 5.594 0 40 JKAB COc1ccc(Br)cc1-c1nc(COC(=O)[C@@]2(C)CC2(Cl)Cl)cs1 23502082 PYVXIYAAJCLSJX-OAHLLOKOSA-N 451.169 5.208 0 40 JKAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(CSc4ccccc4)cc3)CC2)cc1 24609130 NBGOXHJBUXDVKQ-UHFFFAOYSA-N 494.682 5.468 0 40 JKAB COc1ccc(-c2cn3c(C(=O)Nc4ccccc4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1 27027528 ALIYGVPSKOBHCJ-UHFFFAOYSA-N 496.010 7.325 0 40 JKAB Cc1ccc2cc(/C=C3/N=C(c4ccc(C(C)(C)C)cc4)OC3=O)c(Sc3ccccc3)nc2c1 27572943 ZBPXTISKXCGDHS-NLRVBDNBSA-N 478.617 7.336 0 40 JKAB COc1ccc(-c2nc(CSc3cc(C(=O)NC4CC4)c4ccccc4n3)cs2)c(OC)c1 27595419 ZOZZUAAAGUAVFL-UHFFFAOYSA-N 477.611 5.560 0 40 JKAB O=C1CN(C(=O)c2ccc(-c3ccccc3)cc2)[C@@H](c2ccc(F)cc2)c2ccc(Cl)cc2N1 28048027 LHZFBRMDCDYRSH-MHZLTWQESA-N 470.931 6.330 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)ccc1Br 28606397 CQIKBMUUPMSWBT-UHFFFAOYSA-N 480.391 5.131 0 40 JKAB CCc1cccc(C)c1NC(=O)CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(OC)cc1 29460424 WMNAZLAYFYVPQM-AREMUKBSSA-N 469.585 5.663 0 40 JKAB Cc1nc(S[C@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)n(C[C@H]2CCCO2)c1C 29589882 LTMYTXGHZSIBNS-HUUCEWRRSA-N 456.593 5.090 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)c(Cl)c1 30852065 QXFAQFIVBHRIJJ-QHCPKHFHSA-N 484.961 5.136 0 40 JKAB CCc1ccc([C@@H]2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 32593532 POKPNTWHJZOBPS-GDLZYMKVSA-N 497.595 5.453 0 40 JKAB CCCCOc1ccc(-c2cc3c(N4CCN(c5cccc(C)c5C)CC4)nccn3n2)cc1 33048710 NNYJKKSTDXRIFI-UHFFFAOYSA-N 455.606 5.519 0 40 JKAB COc1ccc(CCN2C(=O)/C(=C/c3ccc(-c4ccccc4Cl)o3)SC2=S)cc1OC 35039617 BLSRGTGNGLEZBI-HMAPJEAMSA-N 486.014 6.061 0 40 JKAB CCCCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCc4cc(OCc5ccccc5F)ccc4[C@@H]3CC[C@]12C 35361456 RWTHRPPTMAZWBT-RQHSYGFPSA-N 464.621 7.363 0 40 JKAB C[C@H](OC(=O)/C=C/c1c(Cl)nc2sccn12)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 39608429 QAZMMGQPWRKTPS-PVTPVBHGSA-N 472.781 5.178 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccc(OC)cc1 44945609 SVXCYFZYIRHXER-LEAFIULHSA-N 474.626 5.393 0 40 JKAB Fc1ccc(-c2csc3ncnc(N4CCN(Cc5csc(-c6ccsc6)n5)CC4)c23)cc1 57322813 JVNFVSDEUSTIFB-UHFFFAOYSA-N 493.658 6.005 0 40 JKAB O=C(Cc1csc(-c2ccsc2)n1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57335703 YNLLEUCZRIAXHB-UHFFFAOYSA-N 474.655 5.375 0 40 JKAB O=C(CN1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1)Nc1cc(Cl)ccc1Cl 57688715 LAGUZTDMZNVXDZ-UHFFFAOYSA-N 481.836 5.531 0 40 JKAB O=c1c2sc3ncccc3c2nc(SCc2cccc(C(F)(F)F)c2)n1CCc1ccccc1 64700065 QIINYVWDXRCVGE-UHFFFAOYSA-N 497.567 6.560 0 40 JKAB CC(C)c1nnc2c(SCC(=O)Nc3ccc(Br)cc3F)nc3ccccc3n12 64949239 CHXWSBVCKIKQSK-UHFFFAOYSA-N 474.359 5.033 0 40 JKAB CC[C@H](NC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21)c1ccc2c(c1)OCCCO2 64987059 CMCBNMCDWYQDOU-NRFANRHFSA-N 474.582 5.363 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2ccsc2c1=O 67689813 OGXCXGHKRLAAQP-UHFFFAOYSA-N 489.981 5.038 0 40 JKAB O=S(=O)(c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 71761871 WLWUBFHRTHMWRZ-UHFFFAOYSA-N 457.543 5.079 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4cc(C)cc(C)c4)cc23)cc1OC 72336317 ZRNWURNIYQBTMK-UHFFFAOYSA-N 480.568 5.627 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)NCCCCCCNC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)C1 101004344 KMQNPZJCLSVXMN-JGZRHYTASA-N 474.734 5.767 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3O)n([C@H]3C(=O)Nc4ccc(Br)cc43)n2)cc1 101353543 BRUQBCCPAQGIDM-HSZRJFAPSA-N 476.330 5.235 0 40 JKAB Cc1ccc2c(COC(=O)CC34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)cc(=O)oc2c1C 102264292 MEZUJKWODYUVNE-WADIDORASA-N 459.380 5.577 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@H]1c1ccc(OCc2ccccc2Cl)cc1 105093646 RBIWIVAXYGGKIT-QHCPKHFHSA-N 499.419 5.676 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)cc1 106783665 WJVAPLSVFPFWMF-BKUYFWCQSA-N 474.365 6.677 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCc1ccc(F)cc1 107027212 PTVXNXMSLKBPFF-UHFFFAOYSA-N 460.343 6.187 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H]5Oc6ccccc6N=C5CC[C@]4(C)[C@H]3CC[C@@]21C 118936286 NCLYPPBVSCMBOS-AYUYDUOCSA-N 475.761 9.251 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)N4CCOCC4)c3)c3cc(C)ccc3n2)cc1 139041333 POYQBWFBXFCKBS-UHFFFAOYSA-N 465.553 5.243 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 222618872 UTJYNOQZSHUCLH-WZONZLPQSA-N 495.516 5.991 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NCC(C)C 222629740 FADRCZMDVZBUNF-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222652482 QBCIZHYKVROVPE-OAQYLSRUSA-N 485.452 5.698 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1Cl 222692084 HXAKKRUXIAZWLQ-QHCPKHFHSA-N 499.836 5.031 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 222693135 KNJQERSMHFZOPM-JOCHJYFZSA-N 481.489 5.949 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222845812 VDPMJGDCPJLSNN-JOCHJYFZSA-N 497.488 5.567 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)c(C)c1 223240211 KHADWIXLYDIIBC-SJORKVTESA-N 495.845 5.122 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1 223270461 BFXBASBEUDBMIZ-UHFFFAOYSA-N 494.613 5.007 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 223271741 MULQZIFJYKFHAS-QFIPXVFZSA-N 461.071 5.604 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 223296042 ZEJQGKXHKVGWNR-RUZDIDTESA-N 480.630 5.083 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223351914 NBSADGJLNIJRPB-OAQYLSRUSA-N 475.029 5.012 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223354806 FHSTZZMOASATOJ-GIGWZHCTSA-N 486.656 5.491 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 223372470 ZBRSCJRSOFQZMW-KRWDZBQOSA-N 493.431 5.031 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223412248 YUMKRLUHBVHTEM-XZOQPEGZSA-N 475.643 5.127 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 223483602 DNORJDSKGUSDEU-OAQYLSRUSA-N 479.448 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223540392 PWYCQDLPGXXDGM-FIPFOOKPSA-N 491.075 6.054 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223919046 VTRXKMMCZMVTFQ-FTJBHMTQSA-N 498.608 5.371 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223969265 AZNPDALPENFTNR-MRXNPFEDSA-N 463.405 5.021 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c1 224006769 COXPPWQCJAVODV-RPBOFIJWSA-N 454.555 5.087 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccccc1Cl 224135135 YINISUDFRCMHMU-UHFFFAOYSA-N 470.274 6.852 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224291917 FLKOTGRPCVSACY-SXOMAYOGSA-N 467.642 5.737 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccccc1 224327546 CBDYBHWGTMRKLW-QHCPKHFHSA-N 459.055 5.688 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 224327623 OMRLJCWIGVMWAA-RPBOFIJWSA-N 481.650 6.222 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224390980 DDJGOIMDCZEVSQ-SANMLTNESA-N 492.660 5.781 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 224445630 UUWPNLQXTGOALR-HHHXNRCGSA-N 490.619 5.540 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224448963 DOFVBEBGUTZLOT-AREMUKBSSA-N 490.619 5.376 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224455968 XWLMGOANNSZNNO-AREMUKBSSA-N 476.592 5.068 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n(-c2cccc(Cl)c2)c1C 224593159 ZTPSDEXQXDPJFU-IZZNHLLZSA-N 489.044 6.334 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 224593437 WPZMUYVZTVGCMD-NRFANRHFSA-N 465.421 5.260 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224618638 WYMWESUETDYYPT-DNQXCXABSA-N 461.974 6.186 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccc(C)c(C)c1 224625869 YNTGGGWXJFYAJA-UHFFFAOYSA-N 483.633 7.685 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 224672200 KSIDDDAWZLAQGA-UHFFFAOYSA-N 451.032 5.251 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224842337 UQHIGLPEZZMYFT-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1F 224877145 YEPNFMQNXPOASS-DHIUTWEWSA-N 464.953 5.548 0 40 JKAB CCCCc1ccc(N(CCCC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)cc1 224883236 FPDOHHWVZCDGIY-UHFFFAOYSA-N 478.614 6.114 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224920764 WTFZEICSKDTAJA-LJQANCHMSA-N 491.459 5.855 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(N3CCCCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 224953371 ZTSNMAVXKCDYPU-UHFFFAOYSA-N 498.048 5.473 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1Cl 224965735 AQUHGASXKUDOFF-RPWUZVMVSA-N 478.980 5.851 0 40 JKAB CC(C)c1ccc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224997254 MIELTOITLDFZIJ-JOCHJYFZSA-N 450.623 5.098 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)C 225065690 NBGZAJWFTVLKRB-AREMUKBSSA-N 464.650 5.754 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 225141425 WZSOWFGTZXDADJ-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Br)c(C)c1 225154430 OLWHWSDHMPOFIH-QFIPXVFZSA-N 489.454 5.087 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225158487 CLJRTHSUWWAFAB-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225284228 UONRGDSYPXZGPC-CABCVRRESA-N 487.880 6.071 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 225340458 BLOSCRHYUNCQIT-FTBPSBKWSA-N 462.619 5.026 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)C 225351109 JZLTYJGOVIMRTN-AREMUKBSSA-N 480.649 5.454 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(CC)cc1 225355674 ARIABAZRKPQQBE-JOCHJYFZSA-N 465.421 5.268 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225424013 MBIAHDJXQOJURW-MSOLQXFVSA-N 481.489 5.601 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1 225488274 BRHVTJOEHCXBSV-AREMUKBSSA-N 464.556 5.064 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 225506503 MLWOQWHEVPMVLX-NDEPHWFRSA-N 490.619 5.378 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1 225568860 AOUOUKJROUGTDF-CLJLJLNGSA-N 475.662 5.391 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 225644058 XOWNCSUIWSRMKY-VWLOTQADSA-N 481.061 5.517 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1 225668453 GRZRAEINHIYJKC-ZHRRBRCNSA-N 481.420 5.103 0 40 JKAB S=C(NCc1ccc(Cl)cc1)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1 225935174 WPOHUDJMORMICF-UHFFFAOYSA-N 493.080 5.517 0 40 JKAB CC1(C)CC(C(=O)N[C@H](CCN2[C@H]3CC[C@H]2CC(c2noc(C4CCC4)n2)C3)c2ccccc2)C1 253394008 JLHOEQXYHYKLSO-CCDWMCETSA-N 476.665 5.731 0 40 JKAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257199841 AAZLQIWVSAWDPJ-QFIPXVFZSA-N 473.523 5.549 0 40 JKAB Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)c3cccnc3Oc3ccc(C)nc3)n2)c1 257212787 CEYHYQBXFWEJJD-SANMLTNESA-N 465.557 5.244 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(-c3ccccc3)ccc2OCC(=O)O)C1 257232111 GJLXDZXRAWUOOY-ZRRKCSAHSA-N 477.532 5.444 0 40 JKAB Cc1ccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)CC2)cc1 257306691 SVJXLVTWXLFPQT-UHFFFAOYSA-N 469.025 5.352 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2ccc(C(C)C)cc2)cc1 260796184 YRXVOOHEDHBKQL-QFIPXVFZSA-N 464.631 5.234 0 40 JKAB COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c(OC)cc1Cl 408618089 JKOYPEHCBHEASO-UHFFFAOYSA-N 495.384 5.372 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3c(-c4ccccc4)[nH]c4ccccc34)C(=O)O)n[nH]2)c1 408634881 XOSQQLAYIXIKED-HAHDFKILSA-N 498.564 5.855 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc(Cl)c1OCc1ccccc1 408635015 WMUGYIPYTNNSSW-BKUYFWCQSA-N 467.930 6.287 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)c2ccc(Br)cc2)o1 408636563 AHGPWHRPUPJNDN-UHFFFAOYSA-N 453.745 5.348 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 408668119 CPAFFQNWMLBYLM-UHFFFAOYSA-N 459.716 6.008 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C 408675088 GJNUAZWUANJYGM-UHFFFAOYSA-N 472.994 5.338 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Br)cc2)c2ccccc2F)cc1 408685172 OWMHSJUSRHWKER-QFIPXVFZSA-N 461.352 5.685 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(Cl)cc2)cc1 408694024 HJOIDLLTDWPMOQ-UHFFFAOYSA-N 496.954 6.641 0 40 JKAB O=C(Nc1cccc(Br)c1)c1nc(-c2cccc(Cl)c2)n(-c2ccccc2)n1 408696596 BBETWEDYUJLKPA-UHFFFAOYSA-N 453.727 5.603 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 408698206 MDUFIUBDBNPRSR-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB O=C1OC(Cc2ccccc2)=N/C1=C/c1cc(Br)ccc1OC(=O)c1ccccc1 408846819 RJMAKZYZKYUASF-HMMYKYKNSA-N 462.299 5.207 0 40 JKAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408920975 AFHSYKGKMPGPLG-VZUCSPMQSA-N 491.352 5.175 0 40 JKAB CC(C)(C)c1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(C(C)(C)C)c1O 408933755 KOMPALXBPCLOSI-MOSHPQCFSA-N 484.593 5.801 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Cl)c(Cl)c4)cc3)C(=O)O2)cc1 409008695 ACQHFPLGXNHFFY-XKZIYDEJSA-N 482.319 5.956 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C1=O 409052879 IXAOPIQBPITJKY-MTJSOVHGSA-N 490.419 6.182 0 40 JKAB O=C1Nc2ccccc2S/C1=C\c1ccc(OCc2ccc(F)cc2)c(Br)c1 409094387 DMBVJZSTMQVGKV-MTJSOVHGSA-N 456.336 6.253 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2C)cc1C 409102456 ZWMTZTQCNZSIIY-UHFFFAOYSA-N 477.033 6.168 0 40 JKAB COc1cc(CNc2cccc(C)c2)cc(Br)c1OCc1cccc2ccccc12 409112712 GIBLNCVPBHNNEF-UHFFFAOYSA-N 462.387 7.110 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)cc(Cl)c1OCc1ccc(Br)cc1 409121380 WOFIGMLHWQLDNU-UHFFFAOYSA-N 474.826 7.255 0 40 JKAB COc1ccccc1OCCn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21 409124596 IHRUFTHTRQJVGM-UQQQWYQISA-N 470.550 5.970 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1 409151818 HQPRUSLIEDQTEP-UDWIEESQSA-N 468.918 5.284 0 40 JKAB Cc1sc(NC(=O)CCC(=O)c2ccc(Br)cc2)nc1-c1ccc(Cl)cc1 409198098 XAACDZFEBBNPFJ-UHFFFAOYSA-N 463.784 6.136 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OC)c2)C1=O 409237734 LHGKTHNEIFKYMK-WOJGMQOQSA-N 496.810 6.136 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4)c(Br)c3)C2=O)cc1 409244635 GQFQTUMJWBXXPY-HYARGMPZSA-N 477.358 5.429 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O 409341837 FVPSYGIGWFRXDR-IWIPYMOSSA-N 479.985 6.591 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3cccc(OCCCn4ccnc4C)c3)CC2)c(C)c1 585273228 YMQWOMVAALGQLJ-GDLZYMKVSA-N 477.649 5.073 0 40 JKAB COc1cccc(CCNC(=O)c2ccc3c(c2)CN(CC(C)C)CCCCCCCN3C(C)=O)c1 643573121 LXHGWCIZRVVYCW-UHFFFAOYSA-N 493.692 5.443 0 40 JKAB C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc2c(c1)OCO2)CC(=O)O3 1614470906 CINYCWKQJMPHMI-OXQOHEQNSA-N 492.524 5.044 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2c3ccccc3Oc3ccccc32)cc1 727346 WBRQXZXOGRAPJI-UHFFFAOYSA-N 456.523 5.880 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 793190 GPYFQPDYAOYXCE-KBXCAEBGSA-N 464.831 5.178 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccccc1I 820938 DGDFIKFHAWITDL-UHFFFAOYSA-N 458.230 5.491 0 40 JKAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2nc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)C1 869870 VQFYVBSMMJCOSI-IVZQSRNASA-N 477.918 5.504 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccccc2OC)cc1 882775 MROCUOKDZSGJLS-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB Cc1cc(C)c2cc(CN(CCc3ccccc3C)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1 914661 QUNKUULGAYOJDO-UHFFFAOYSA-N 478.589 5.026 0 40 JKAB O=C(NCCc1ccccc1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 999589 AXHPMGZJENLACM-RTBURBONSA-N 493.327 5.278 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCc1ccc(F)cc1)Nc1ccc(F)cc1 1073512 AJLICLBUWGNGSE-JOCHJYFZSA-N 499.970 5.192 0 40 JKAB Cc1cccc(C(=O)N2CCc3cc(-c4csc(NC(=O)c5ccc6c(c5)OCO6)n4)ccc32)c1 1354659 YGJNYGKFSSSZDB-UHFFFAOYSA-N 483.549 5.302 0 40 JKAB CCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)cc1OC 1744775 CHEXAKKFOKKEEE-YHVDPYDOSA-N 457.592 5.499 0 40 JKAB COc1ccccc1OP(=O)(Nc1ccc(Br)cc1)Oc1ccccc1OC 1858859 QEGBEBZOXPQOCQ-UHFFFAOYSA-N 464.252 6.144 0 40 JKAB CCCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C(C)(C)C)C3)cc1 1944455 WMUOGKCRWADYIJ-SFHVURJKSA-N 457.636 6.046 0 40 JKAB COc1ccc([C@]2(c3ccccc3F)C=Cc3c(ccc4cc(Br)ccc34)O2)cc1 2031140 FGXDSLVYGXSHSW-SANMLTNESA-N 461.330 7.099 0 40 JKAB CCCCCCC(=O)Oc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 2068014 LAFMRJYMRYRYSP-UHFFFAOYSA-N 489.182 6.977 0 40 JKAB c1ccc(CNc2ncnc3c2c(-c2ccccc2)c(-c2ccccc2)n3Cc2ccco2)cc1 2255934 YDIUGNOJIIQKTL-UHFFFAOYSA-N 456.549 7.019 0 40 JKAB CCCCOc1ccc(-n2c(N)c(C(=O)Nc3cccc(F)c3)c3nc4ccccc4nc32)cc1 2290689 PREIAMQVXSMYJT-UHFFFAOYSA-N 469.520 5.726 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCCC1)Cc1ccccc1-2 2295944 QTYGCTFSLULXDI-UHFFFAOYSA-N 472.698 7.638 0 40 JKAB CCCCCCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 2316096 UYMYXKJUTVPTJJ-FQEVSTJZSA-N 496.702 6.173 0 40 JKAB Cc1ccc([C@@]2(C)CC(C)(C)N(C(=O)CSc3nc4ccccc4s3)c3ccccc32)cc1 2346795 IAEVULYDXOYTGQ-MUUNZHRXSA-N 472.679 7.218 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccc(Cl)c2)N2N=CNC2=N3)c(OC)c1 2449873 HYXWPFBCQCJKOW-LOSJGSFVSA-N 472.932 5.161 0 40 JKAB CC(C)c1ccc(-c2csc3ncnc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)c23)cc1 2889024 VFEAXORYGZRNHJ-UHFFFAOYSA-N 482.575 6.827 0 40 JKAB CN(Cc1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C1CCCCC1 3296939 KMWGUZQTMAJMLF-UHFFFAOYSA-N 458.606 5.140 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2ccc(Br)s2)nc2ccccc2c1=O 3301410 TWEIFDWTIKSQSL-UHFFFAOYSA-N 471.401 5.493 0 40 JKAB Cc1cc(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c(C)n1CCc1ccccc1 3325534 JPDGZTZYAFEJOZ-UHFFFAOYSA-N 483.662 6.994 0 40 JKAB CCN(C(=O)CN(Cc1ccccc1)S(=O)(=O)/C=C/c1ccccc1)c1cccc2ccccc12 3355687 DBILAIRZKYAJPY-QZQOTICOSA-N 484.621 5.696 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c(C)n1C1CC1 3414006 XEUYMAHIIAZMGF-UHFFFAOYSA-N 464.974 6.410 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4C)cc3N2)cc1 3584052 GYKCLMWFMSJBAP-PKOBYXMFSA-N 464.875 5.766 0 40 JKAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3ccc(C(C)(C)C)cc3)N2C1=O 3636800 UNPAANWLFZRRLG-GMAHTHKFSA-N 462.615 5.766 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Br)c4)cc3n2)cc1 4122934 DRSWKDYOFGULAD-UHFFFAOYSA-N 478.394 5.590 0 40 JKAB CC(C)(C)c1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1 6075387 SOPDEZUXMRZUFE-UHFFFAOYSA-N 489.641 5.018 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccc(Cl)cc4)sc3n2)cc1 6157063 BGVNOGBFDYVCLX-UHFFFAOYSA-N 485.996 7.127 0 40 JKAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 6271696 DGPDLHVHLXWXGT-WNSKOXEYSA-N 467.518 5.010 0 40 JKAB biogenic O=C1N=C(O)[C@]2(Cc3cccc(F)c3N3CC[C@H](c4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 8695431 AFTPUTHFBRVMRI-ZZLYJBIYSA-N 469.516 5.244 0 40 JKAB Oc1nc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)nc2c1oc1ccccc12 8705821 VEIAUJKTBYLZOQ-UHFFFAOYSA-N 455.499 5.274 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccccc2OC)CC1=O 8755263 AAONBCVVZKOKJF-OAQYLSRUSA-N 455.558 5.207 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1F)c1ccc(Cl)cc1 8810071 YYVIBVWSXRMJLT-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3s2)c1OC 8830466 VMICWTBYGBKWJX-GOSISDBHSA-N 495.651 5.845 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)c3)oc2c1 8831966 BAMDMFVMMKTTHC-UHFFFAOYSA-N 463.320 7.622 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(C)cc4Cl)ccc3O)nc2c1 9064913 ROIJSRCLSAVZMO-UHFFFAOYSA-N 465.962 5.851 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(F)cc4Cl)ccc3o2)cc1Cl 9190386 KOXMWAXFHCQNMV-UHFFFAOYSA-N 474.344 6.376 0 40 JKAB O=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 9219591 KULCOHFFAGDHRV-QGZVFWFLSA-N 499.571 5.083 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(Cl)c(C)cc4O)c3[C@H]2c2ccc(F)cc2)cc1 9243647 BVLMNNDKUKQQJH-AREMUKBSSA-N 491.950 5.680 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(OC)cc2)cc1 9307921 GUITUEAZLGRCMF-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2cccc(C)c2)cc1 9308902 GTGYZIPQPOUGQF-UHFFFAOYSA-N 472.614 5.989 0 40 JKAB COc1cc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccccc2F)cc(OC)c1OC 9327986 GRGGMJCIFOYZMH-UHFFFAOYSA-N 465.502 5.346 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1 9337242 HGKHSEDFZWUPEH-HXUWFJFHSA-N 491.638 5.141 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccc(OC)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 9345923 UPEYXADYXVQUMX-LOSJGSFVSA-N 483.572 5.013 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@@H](C)C3)cc21 9435491 ARUYTGZMQLMMKA-BGYRXZFFSA-N 498.664 5.873 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2oc3ccc(OC)cc3c2C)c1 9493823 PSCXKCPUMJPDDS-UHFFFAOYSA-N 494.569 5.226 0 40 JKAB Cc1c(Cl)ccc2c(C(=O)OCC(=O)c3ccc(Cl)cc3)cc(-c3ccccc3)nc12 9500175 AUUPCLWOLLSTMI-UHFFFAOYSA-N 450.321 6.557 0 40 JKAB CCc1ccc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)cn2-c2ccc(F)cc2)cc1 9512873 LNKNBGKIXZVBFO-UHFFFAOYSA-N 475.545 5.700 0 40 JKAB CC(=O)c1cccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1 9589082 IXOHTILRSTYTEK-UHFFFAOYSA-N 493.368 5.014 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nnc2[C@H](C)N2CCCCC2)cc1 9616578 AGEOEWCWQJARJS-SFHVURJKSA-N 475.618 5.279 0 40 JKAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9666526 GHICXNYRFCOMRW-INIZCTEOSA-N 491.013 5.114 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2OC)N(c2ccc(Br)cc2)C3=O)cc1 9679034 QRAPWSFOADVPIY-XMMPIXPASA-N 490.357 5.606 0 40 JKAB COc1ccc(-c2n[nH]c(SCc3csc(N(C(C)=O)c4ccccc4F)n3)n2)cc1 9767966 IGZFUCNUSQZOMB-UHFFFAOYSA-N 455.540 5.053 0 40 JKAB CCc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(CC)Cc4ccccc4)cc3)nc12 9832526 YZZMZSSSAVKTST-UHFFFAOYSA-N 479.627 5.322 0 40 JKAB O=C(Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1)c1ccc(Cl)cc1 9858776 GEDTZHMCIWIGSV-UHFFFAOYSA-N 495.004 5.683 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)cc1 9970995 UXZMFWFJFRQROO-LJAQVGFWSA-N 478.979 7.242 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1c[nH]c(C(=O)N2CCCC2)c1 9994909 FNKIRESVQPFMEO-UHFFFAOYSA-N 457.555 5.548 0 40 JKAB NC1=N[C@@H](c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)n2c(nc3ccccc32)N1 10059075 KKRHQNSGMQFWRG-WUFINQPMSA-N 483.579 5.679 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(Cl)cc3Cl)sc3ccccc3c2=O)cc1OC 10232993 LOMZWIVSFIIENR-UHFFFAOYSA-N 486.376 6.505 0 40 JKAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)c1ccccc1SCc1ccccc1 10434012 CDRROPYLNFYRKB-UHFFFAOYSA-N 466.606 6.204 0 40 JKAB CCOc1cc([C@@H]2S[C@H](Cc3ccccc3Cl)C(=O)N2c2ccccc2)ccc1OC 12274171 SXOPTBOGDXLQDG-NOZRDPDXSA-N 453.991 6.137 0 40 JKAB O=C1/C(=C\Nc2ccc(Br)cc2)c2ccccc2C(=O)N1c1ccccc1Cl 12311937 MEWDKAPHOJGXOY-AQTBWJFISA-N 453.723 5.743 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1 12476965 CUQLKUKUPIKPJY-AREMUKBSSA-N 477.630 5.308 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(F)cc3)n2C2CCCCC2)cc1OC 12528905 HHZUCQXURTYFQQ-UHFFFAOYSA-N 498.624 5.058 0 40 JKAB COc1cccc(NC(=O)[C@@H](OC(=O)COc2ccc(OCc3ccccc3)cc2)c2ccccc2)c1 12566638 YLHDEZNZDPWSSW-LJAQVGFWSA-N 497.547 5.576 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N[C@@H](c1ccccc1)c1cccs1 12762351 JJGYWAPBFJYSNY-VWLOTQADSA-N 483.618 5.445 0 40 JKAB CCC(CC)C(=O)N1N=C(c2cccc(OC)c2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1cccs1 12779276 DLILXGFGVBQVKM-AREMUKBSSA-N 498.652 6.723 0 40 JKAB Cc1c(NC(=O)c2sc(-c3ccco3)nc2-c2ccccc2)c(=O)n(-c2ccccc2)n1C 12980687 JLWORAHZWWGXTO-UHFFFAOYSA-N 456.527 5.120 0 40 JKAB Cc1ccc(Oc2ccccc2NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 13018232 WNNYTHYNHTYTNE-LVZFUZTISA-N 476.598 5.439 0 40 JKAB CC(C)Cc1ccc([C@@H](C)c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)cc1 13030869 WWRKDMKBVGGVNX-HSZRJFAPSA-N 453.630 6.828 0 40 JKAB CCOC(=O)c1cc(CC)sc1NC(=O)CNc1ccccc1CN(C)C1CCCCC1 13041010 POSZIKBMTPBBKP-UHFFFAOYSA-N 457.640 5.302 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)OCc1ccccc1C(F)(F)F 13095179 SWEUNGZVFPMDSZ-UHFFFAOYSA-N 487.478 5.928 0 40 JKAB Cc1ccc(-c2nc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)sc2C)cc1 13128993 XNWKRXPOJPLVEU-HSZRJFAPSA-N 455.583 5.407 0 40 JKAB COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccnc2)c1 13283346 XBNIVVSPFUSDBT-UHFFFAOYSA-N 474.630 5.639 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccc(OC)c2)C(=O)Cc2cccs2)cc1 13498018 MWXIBAYAVNNAAM-MHZLTWQESA-N 492.641 5.137 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1 13498021 JUAZICYXLIELKQ-HHHXNRCGSA-N 492.641 5.137 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13500088 WVQMSPHAHCDTST-VWLOTQADSA-N 488.636 5.449 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500101 HDGCRARFALZVGM-RUZDIDTESA-N 470.621 5.157 0 40 JKAB CCc1ccc2nc(Cl)c(CN(Cc3ccc(OC)c(OC)c3)C(=O)c3ccc(F)cc3)cc2c1 13561984 CYTWXHIGXLGFTG-UHFFFAOYSA-N 492.978 6.450 0 40 JKAB CCCCOc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1 13578971 UWRLRBSUEARVCV-UHFFFAOYSA-N 461.518 5.305 0 40 JKAB CC(C)[C@@H]1C[C@@](CCNC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)(c2ccccc2)CCO1 13756989 WPCFFSFHFWXIIL-NYHFZMIOSA-N 490.258 6.588 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4cccnc4)nc13)O2 13813877 XWWYIEWSHSXGIQ-JOCHJYFZSA-N 491.942 5.620 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3n2)cc1 13898866 BZZBPGWQSWISOG-UHFFFAOYSA-N 450.926 5.107 0 40 JKAB Cc1ccc(C(=O)Nc2cc3c(cc2C(=O)c2ccc(Br)cc2)OCCO3)cc1 13940234 NRUDQKWOEOYIDP-UHFFFAOYSA-N 452.304 5.012 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)cc1C 14155477 BWUSNZWFNAYAND-UHFFFAOYSA-N 491.012 6.677 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NC1CCC(C(F)(F)F)CC1 14251848 LXFGYAFYEZOZFL-UHYCVJNDSA-N 452.904 5.439 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1 14274470 XZCPDNGNUQIDLL-UHFFFAOYSA-N 496.839 5.670 0 40 JKAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 14399084 YEQWMFDXYVVYMD-KRWDZBQOSA-N 464.518 5.186 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)Cc3csc(-c4ccc(F)cc4)n3)n2)cc1 15356245 YSEJBHCYCZYSEJ-UHFFFAOYSA-N 453.564 6.043 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1 15947086 PENHTNCABBXZHG-FQEVSTJZSA-N 462.402 6.510 0 40 JKAB O=C1/C(=C\c2ccc(F)cc2)N=C(SCc2ccc(Cl)cc2)N1c1ccc(Cl)cc1 16091173 CPYRCYHSWNMZPF-FYJGNVAPSA-N 457.357 6.810 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)c(C)c2)c2ccc(F)cc2)cc1 16309770 HFLWPOKHSFRJTI-UHFFFAOYSA-N 491.382 5.039 0 40 JKAB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)c(OC)c2)SC1=S 16408019 WLDCIGDLPYLAPG-BKUYFWCQSA-N 482.627 5.025 0 40 JKAB Fc1ccc(COc2ccc(Br)cc2CNCCc2c[nH]c3ccccc23)cc1 16525340 XESNYPXHPOEJII-UHFFFAOYSA-N 453.355 5.981 0 40 JKAB Clc1ccc(COc2ccc3ccccc3c2CNCc2ccc3c(c2)OCO3)c(Cl)c1 16525987 PICHJIZEBYEBOE-UHFFFAOYSA-N 466.364 6.744 0 40 JKAB CCCC[C@@](CC)(CCCNC(=O)c1cccc(OC)c1)CNC(=O)c1cccc(OC)c1 16637618 GCMKVIIEPLODPS-MHZLTWQESA-N 454.611 5.230 0 40 JKAB COc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccc(C)cc3)n2)c(OC)c1 16842969 DVTYGWOCQJWKAR-UHFFFAOYSA-N 492.582 5.115 0 40 JKAB COc1ccc(Cn2c(SCC(=O)c3ccc(C)cc3)nc3c(sc4ncccc43)c2=O)cc1 16845327 UATPRHAPLLBDTP-UHFFFAOYSA-N 487.606 5.347 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3Cl)CC2=O)cc1 16902439 RUIDHZFOEMCYGE-SFHVURJKSA-N 461.949 5.298 0 40 JKAB COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 17042034 PNOBRSZVHGHIMK-SANMLTNESA-N 481.556 5.102 0 40 JKAB C[C@@H](Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)c1nnc(-c2ccccc2)o1 17880658 MYHISKWDYDKTSJ-OAHLLOKOSA-N 452.971 5.424 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c2ccccc2)cc1 19932379 BTRWJHJIZHWDQT-MUUNZHRXSA-N 484.621 5.481 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1C 20100705 JJGRCRZUNVIWEM-UHFFFAOYSA-N 467.319 5.597 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccccc3)c2c1 20382386 YUDXTDZHRMIIFG-UHFFFAOYSA-N 452.963 5.732 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 20493291 XWOPLVUNRTXTKA-VWLOTQADSA-N 450.991 5.386 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 20889387 XZWRPGIGLWQWID-UHFFFAOYSA-N 460.477 5.099 0 40 JKAB O=C(Cn1c2ccccc2n2c(=O)cc(-c3cccc(Cl)c3)nc12)Nc1ccccc1C(F)(F)F 21663732 UQSQSWROVAWEBR-UHFFFAOYSA-N 496.876 5.627 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)C(C)(c2ccccc2)c2ccccc2)cc1 22573998 QTSMLGBQEQOIQA-UHFFFAOYSA-N 464.565 5.798 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)c2)cc1 22747743 POTZBCDTNHWEHW-UHFFFAOYSA-N 489.597 5.134 0 40 JKAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2C[C@@H]2CCCO2)cc1)N1CCCCCC1 27019069 MIXXEGROXZTFQC-WOLPYFHWSA-N 497.686 5.193 0 40 JKAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)cc1)N1CCCCC1 27019343 UVPITUNCYQFIAU-DQSJHHFOSA-N 489.666 5.672 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)o1)N1CCc2sccc2[C@@H]1c1cccs1 29355623 QMCNNGLSHKCDBD-OAQYLSRUSA-N 453.614 5.050 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)cc1 30855773 XJMGSDFDROAKJF-FQEVSTJZSA-N 491.657 5.588 0 40 JKAB CCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCCCCC)CC[C@@H]12 31476880 OVAHZPTYWMWNKO-CAHAWPIUSA-N 496.732 8.301 0 40 JKAB biogenic,world O=C(Nc1ccc(OCc2cc(=O)n3cc(Cl)ccc3n2)cc1)Nc1ccccc1C(F)(F)F 33068294 HVMSKZSCUCNAGL-UHFFFAOYSA-N 488.853 5.590 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C(C)C)c1 33087548 OEBJOFDXYDHJEL-UHFFFAOYSA-N 452.580 5.035 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccnc3)c2C(=O)Nc2ccc(Cl)cc2)C1 33880755 YCPLLQWZNAULSV-INIZCTEOSA-N 468.022 6.452 0 40 JKAB O=C(Nc1ccccc1OCc1cc(=O)n2c3c(sc2n1)CCCC3)c1ccccc1Cl 35372095 SKAJWUAJICTEPY-UHFFFAOYSA-N 465.962 5.120 0 40 JKAB CCc1ccccc1-n1nc(-c2cccc(OC(F)F)c2)cc1-c1cccc(OC(F)F)c1 36611267 VKRIKGFYQGGLHS-UHFFFAOYSA-N 456.439 6.972 0 40 JKAB CN(C(=O)c1ccccc1C(=O)OCC(=O)N1c2ccccc2CCc2ccccc21)c1ccccc1 36694672 KNOJCAKPQKFQFB-UHFFFAOYSA-N 490.559 5.584 0 40 JKAB CC(=O)Nc1ccc(NC(=O)Cc2csc(-c3cccc(Br)c3)n2)c(C(F)(F)F)c1 40025759 ZDAONUPFUSSCBG-UHFFFAOYSA-N 498.324 5.731 0 40 JKAB Clc1ccccc1-n1c(SCc2nccn2Cc2ccccc2)nnc1N1CCCC1 40067318 GNSLGBVCPYBZLW-UHFFFAOYSA-N 450.999 5.058 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)CC1 41091653 BLRHXGSFPBAWHN-UHFFFAOYSA-N 454.014 5.095 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44845160 RLBQLSYRCGINQO-QHCPKHFHSA-N 478.614 5.092 0 40 JKAB Cc1ccccc1NC(=O)c1cc2ccc(O)cc2o/c1=N\Nc1ccc(Br)cc1 50011489 NKEQIJQXRAMRKF-VYIQYICTSA-N 464.319 5.389 0 40 JKAB O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1 57333638 WGKAVXXDZVFNPP-UHFFFAOYSA-N 473.488 5.593 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nc3ccsc3c2=O)cc1C 57428508 GSFJPHRYZPQWKZ-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3ccsc3c2=O)ccc1F 57489483 FWPVRHQKMFSCSS-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 57640574 VZXWPWTYEFPAFA-RUZDIDTESA-N 490.627 5.515 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)ccc1OCc1ccc(Cl)cc1Cl 59057664 AYTRIFLGVAAEOO-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 59294349 OMXKEDMJPLCXQN-UHFFFAOYSA-N 463.965 6.637 0 40 JKAB O=C1NC(=O)/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)S1 59418014 OTCHFCUAFUQLKQ-VGOFMYFVSA-N 487.144 5.254 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3oc(-c4nc(-c5ccccc5)no4)c(C)c3c2)cc1 64948477 KOWHFUFVYVFMFM-UHFFFAOYSA-N 461.499 5.268 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3c(C)cc(C)cc3C)nc3ccccc3c2=O)cc1OC 67207031 WBNVESUGUGICKP-UHFFFAOYSA-N 474.582 5.303 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)cc1Cl 67217633 VMYHNICAPQODJH-UHFFFAOYSA-N 493.944 5.118 0 40 JKAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3ccc(Br)c(C)c3)n2)cc1 67257745 IHFATMZPYDFJQU-UHFFFAOYSA-N 458.381 5.262 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@@H]1CCCCN1C(=O)OCc1ccccc1)C1CC1 72215412 CPFCWXQHXWDHQL-QFIPXVFZSA-N 451.567 5.849 0 40 JKAB Cc1c(Br)c(N)c(Br)c2nc(-c3cncc(Br)c3)oc12 73639357 PBXJBBXAOZZTFZ-UHFFFAOYSA-N 461.939 5.068 0 40 JKAB COCCCn1c(-c2cccs2)c(NC(=O)c2ccc(C)cc2)s/c1=N\c1ccccc1 100375137 GRKAGIIUCANLJD-QPLCGJKRSA-N 463.628 6.108 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N[C@@H](c4ccc(C(F)(F)F)cc4)C3=C(O)C2)cc1 100992375 GQMXRNPALISKGL-DWXRJYCRSA-N 464.487 7.343 0 40 JKAB Cc1ccc2c(COC(=O)c3c4c(nc5ccccc35)/C(=C\c3ccco3)CC4)cc(=O)oc2c1 103139095 XDZQJGCMSORZCT-JXAWBTAJSA-N 463.489 6.086 0 40 JKAB CC(=C(c1ccccc1)c1ccccc1)[C@@H](C=C(c1ccccc1)c1ccccc1)c1ccccc1 104094229 OIKKNYJLAIMPES-UUWRZZSWSA-N 462.636 9.424 0 40 JKAB COc1ccc([C@@H]2Nc3ccc4ccccc4c3-c3c2c(=O)n(-c2ccccc2)c2ccccc32)cc1 104762819 VJPCCWFXAQOSPK-YTTGMZPUSA-N 480.567 7.334 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cc2)cc1C 106680970 HQXFJUGTSFQJEN-IWIPYMOSSA-N 472.566 5.557 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1Cc1c(Cl)cccc1Cl 106716381 UAEQYSWMQNRVDU-UUYOSTAYSA-N 488.367 6.948 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccccc2)cc1 107789964 DVZWBLCENNAHBJ-UHFFFAOYSA-N 450.604 5.256 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2cc(C)cc(C)c2)cc1 141367229 HIBAWVLFGGPUGR-UHFFFAOYSA-N 460.958 5.238 0 40 JKAB COc1cccc(C(=O)n2nc(NCc3ccccc3Cl)nc2NCc2ccccc2Cl)c1 199431946 GMIKGHUFXHUYJN-UHFFFAOYSA-N 482.371 5.506 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2Cl)C1=O)Nc1ccccc1 214077288 LDBZNPJNGWTMJP-HYARGMPZSA-N 478.957 5.594 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223013064 MHMFSWBFPMOKEP-KRWDZBQOSA-N 493.475 6.002 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 223022676 KGPQZRGUDWTDGU-KRWDZBQOSA-N 456.995 5.503 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 223273000 OPPLNWUZUWTPMY-FQEVSTJZSA-N 453.435 5.170 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 223483143 YXLCUQUYJBGPIT-RBJSKKJNSA-N 456.630 5.401 0 40 JKAB Cc1ccccc1CN(C(=O)CCCSc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1 223788063 SRLPDJBYLCZJCL-HXUWFJFHSA-N 473.082 5.997 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 223984619 OBHILWTWIHVMSO-JWQCQUIFSA-N 471.561 5.147 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224021635 YQPAWMGFQYSUIG-VWLOTQADSA-N 466.984 5.188 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)cc1 224212432 DTWMCMDITMUEJP-CLJLJLNGSA-N 454.599 5.757 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224288142 UXFXVGDUTTWAMH-AREMUKBSSA-N 460.593 5.231 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224291878 FLKOTGRPCVSACY-KAYWLYCHSA-N 467.642 5.737 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 224331134 CFLXKURANMMFIL-RUZDIDTESA-N 464.606 5.084 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1c1ccc(Cl)cc1 224458854 CYHZIKYJKZIHNX-XZOQPEGZSA-N 499.854 7.010 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 224479933 GBVPOAYERPJWRH-NRFANRHFSA-N 483.461 5.179 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(Cl)s3)cc2)cc1 224727000 DGSSATUOYQQYLC-ZEQRLZLVSA-N 494.041 6.775 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224750922 HIEPQMQMFLQXKL-JOCHJYFZSA-N 464.650 5.538 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1COCc1ccccc1 224754018 CANCISVIESCBON-UHFFFAOYSA-N 475.566 6.056 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 224778187 OUQAGYRALJAUJT-HXUWFJFHSA-N 457.014 5.365 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccccc2C(F)(F)F)S(C)(=O)=O)cc1 224783507 BUMOIXPJNYWLGQ-UHFFFAOYSA-N 484.584 5.616 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 224820614 QXGKBWJGRQKYFV-GOSISDBHSA-N 477.045 5.579 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224868743 AHWLWLFCDHTDIP-IBGZPJMESA-N 491.459 5.855 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(Cl)c2)cc1 224881256 IQBBSIZNSIXSRL-UHFFFAOYSA-N 484.883 5.600 0 40 JKAB CCCCc1ccc(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 224883766 IJXHOVIETAXXSJ-UHFFFAOYSA-N 488.694 5.068 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)c1 224905237 LPSFWUTVKNPIIJ-UHFFFAOYSA-N 467.569 5.596 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224923602 ORRLLPNYTDZGRG-SFHVURJKSA-N 491.459 5.801 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 225315904 YYBWGINZNMXSLP-XMMPIXPASA-N 457.014 5.147 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 225397700 LDGVWEFCRJWTRM-VWLOTQADSA-N 497.010 5.414 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)/C(=C/c3ccco3)NC(=O)c3cccc(C)c3)ccc21 225539556 VKJLPHQYFKPIFS-BWAHOGKJSA-N 463.537 6.125 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 225573021 PQOYYNUNJDCAQI-VWLOTQADSA-N 481.061 5.268 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1)Nc1ccc(F)cc1 225588422 RCIVQGPIKAREBC-JWQCQUIFSA-N 477.609 5.139 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 225595554 YXYVDWGVWYHECH-MRXNPFEDSA-N 453.435 5.169 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225596726 LPMUTFIQBFJFQK-AREMUKBSSA-N 495.088 5.576 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2n1Cc1ccc(Cl)cc1 225782642 JEHRFCQTYRXLOJ-UHFFFAOYSA-N 465.383 5.219 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccnc3[nH]ccc13)C2)C1(Cc2ccccc2F)CCOCC1 257200989 AFRDBFOZPJTBIZ-GOTSBHOMSA-N 461.581 5.054 0 40 JKAB Cc1cccc(CCN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)cc2)O3)c1 257327295 XAVVSGPGARBUNX-NDEPHWFRSA-N 477.988 5.354 0 40 JKAB O=C(C1CCN(Cc2ccncc2)CC1)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257343202 ZRWSUYHKELWAOK-XMMPIXPASA-N 497.565 5.456 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 408545893 PHOMZAJAQOEUEO-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408559401 WVLGHRYQNVKMKI-HSZRJFAPSA-N 486.593 5.672 0 40 JKAB COc1ccc(NC(=O)COc2ccc(CNc3ccc(C)cc3)cc2Br)cc1 408559440 ZSWNABNWGJLYGZ-UHFFFAOYSA-N 455.352 5.396 0 40 JKAB Clc1ccc(COc2cccc(CNc3ccc(Br)c(Cl)c3)c2)c(Cl)c1 408559921 XDUMKPBUFIJJQF-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)c1 408562700 RMBJBDRMUQIWIZ-UHFFFAOYSA-N 485.005 5.116 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSCc2cccc(Cl)c2)cc1OC 408575742 QDSCIJQPIHLWBA-UHFFFAOYSA-N 499.032 5.202 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1ccc(Cl)c(Cl)c1 408595847 VIXZYLXTVSTVMN-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB Fc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2)cc1Cl 408608154 MTPRNQMQEJEMAB-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CCc1nnc(S/C(=C\c2cc(OC)c(OCc3ccccc3)cc2Br)C(=O)O)o1 408631218 GICBEXWDXYWAGM-ZDLGFXPLSA-N 491.363 5.200 0 40 JKAB Cc1cccc(C)c1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408643306 RFHQZKQSECDYHM-NRFANRHFSA-N 456.586 6.385 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1cccc3ccccc13)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408651611 GYUBZGUHBSRHIJ-OJKWPBSESA-N 470.355 5.937 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccc(C)c(Cl)c4)CC3=O)cc2)cc1 408656089 IKRPUHTYWDCESE-LJQANCHMSA-N 492.959 5.284 0 40 JKAB COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc1 408667790 RCLWHEABRQEFOM-UHFFFAOYSA-N 476.529 5.087 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408674568 ADMAHXLMICPBPI-UHFFFAOYSA-N 486.877 6.499 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Br)cc2)C(=O)c2ccccc2)cc1 408686555 RVLFZVVDMHISNN-QFIPXVFZSA-N 471.372 5.056 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1 408730023 DJRODKKBGJKLFV-UHFFFAOYSA-N 464.568 8.217 0 40 JKAB O=C1Oc2c(ccc3ccccc23)C2=C[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]12 408731964 NQVUCMJKSRPHPQ-INVSNAKLSA-N 471.512 5.362 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1 408750571 OWCZYZRRFKEFLC-UHFFFAOYSA-N 496.057 7.056 0 40 JKAB Cc1cccc(C(=O)Oc2ccc(/C=C3/N=C(c4cccc(Br)c4)OC3=O)cc2)c1 408761578 GGVBHCFMEQHSKJ-FYJGNVAPSA-N 462.299 5.321 0 40 JKAB O=C1S/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C(=O)N1c1ccccc1 408816543 LUBWQRYCJOFVLN-NDENLUEZSA-N 490.795 7.467 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)C1=O 408817411 LMURJZIRMZCKES-NVNXTCNLSA-N 473.175 6.001 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)c1ccc(C)cc1 408842909 LTQIPHWCPAUMMW-KGENOOAVSA-N 461.901 5.611 0 40 JKAB CN(C(=O)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)c1ccc2ccccc2c1 408978198 LDZNRBSCIATHJJ-UHFFFAOYSA-N 477.614 7.517 0 40 JKAB COc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc3)C(=O)O2)cc1 408981851 CIZPAUUDPVJEKV-ULJHMMPZSA-N 455.510 5.556 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@H]1Cc3ccccc3[C@@H]21 409000930 NYONPUUOAQJZKU-RZDMPUFOSA-N 481.979 7.088 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OCC)c2)C1=O 409040712 HTJNMVHEHKQTAR-UDWIEESQSA-N 489.977 5.226 0 40 JKAB O=C1N/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccc(Cl)cc1 409070780 ZGMGDBMEJWZWQE-BKUYFWCQSA-N 455.366 6.238 0 40 JKAB Cc1ccc(NCc2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)cc1Cl 409111059 AEUWQBTVVKBOOZ-UHFFFAOYSA-N 460.755 6.300 0 40 JKAB O=C(COC(=O)c1ccc(COc2ccc(Br)cc2)cc1)c1ccc(Cl)c(Cl)c1 409180585 XNHYFKGNLFKREI-UHFFFAOYSA-N 494.168 6.375 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409258784 VIOBWYRHXYURIA-UHFFFAOYSA-N 493.818 6.984 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409323274 NCMMKLSZNMGINH-UHFFFAOYSA-N 491.440 6.170 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1nc2ccccc2s1 409344715 JWPLFQKNOAKWEL-UHFFFAOYSA-N 489.626 5.679 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 409344910 JNRUIKMVQNHQNT-UHFFFAOYSA-N 476.602 5.386 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2cccc(Cl)c2Cl)cc1 409410982 BTABQSIJLCPLTG-UHFFFAOYSA-N 485.339 5.414 0 40 JKAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)Cc2ccc(C)cc2)Cc2cc(F)c(F)cc21 643581369 OAFLTBSATVLSAV-UHFFFAOYSA-N 485.619 5.092 0 40 JKAB O=C(NC1CCCCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 647515 HIEBMQJVJXTMGP-WBVHZDCISA-N 471.321 5.368 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2-c2ccccc2)cc1 648057 QXZVKFWLXQDHHN-UHFFFAOYSA-N 457.603 5.535 0 40 JKAB COc1cc(OC)c(NC(=O)c2sc3nc4c(cc3c2N)C[C@@H](c2ccccc2)CC4)cc1Cl 691721 MDRKETAQNYTKQI-HNNXBMFYSA-N 494.016 6.074 0 40 JKAB COc1cccc(CN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2F)c1 1333554 KQTCGSVHXKIWQQ-RUZDIDTESA-N 480.605 5.728 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccccc2Cl)cc(-c2nc3ccccc3s2)c1O 1839412 BKOXEFFQCJYYOY-UHFFFAOYSA-N 453.976 5.758 0 40 JKAB CCc1ccc2oc(-c3ccc(OC)cc3)c(OCC(=O)Nc3c(C)cc(C)cc3C)c(=O)c2c1 1987749 ISGYAZAQYNBOEI-UHFFFAOYSA-N 471.553 5.974 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCCC2 2081341 UPUCPXPYXLEUDE-UHFFFAOYSA-N 461.583 6.459 0 40 JKAB CCOc1ccc(-c2nc(C(=O)NCc3cccc(Cl)c3)cc3c2[nH]c2ccccc23)cc1OC 2122482 JLUNXSBCGREVOB-UHFFFAOYSA-N 485.971 6.374 0 40 JKAB biogenic CCCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 2123120 QEBIYIVZDRVSTE-OAQYLSRUSA-N 461.514 5.125 0 40 JKAB biogenic O=C1c2ccccc2N[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)N1c1ccc(F)cc1 2177221 QJZDROWDMJZJMU-SANMLTNESA-N 458.920 6.829 0 40 JKAB Nn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Cl)c(Cl)c1 2184094 CTOQSNMZKZJLQH-UHFFFAOYSA-N 463.177 5.003 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2-c2ccccn2)cc1 2198234 PODQSQBWJWLJEV-UHFFFAOYSA-N 477.593 6.036 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccc(F)cc1 2231955 MWYSPPNMUWDBIL-QFIPXVFZSA-N 481.980 5.053 0 40 JKAB CCOC(=O)c1ccc(N[C@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 2270557 NJFSVJVXLKJLHG-MHZLTWQESA-N 487.492 7.325 0 40 JKAB CC[C@@]1(C)Cc2ccccc2-c2c1c(=O)n1c(SCCC(C)C)nnc1n2CCC(C)C 2365875 YUCSINSECHQXND-SANMLTNESA-N 452.668 5.966 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1)C(c1ccccc1)c1ccccc1 2366386 LJYNPDNQFHBAEG-UHFFFAOYSA-N 464.550 5.535 0 40 JKAB COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1 2441067 GZWYWXCAGVAVDX-UHFFFAOYSA-N 471.007 5.312 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nc3sc4c(c3c(=O)n2C)CCCC4)c2ccccc2)c1 2633799 VYGIEFOAMDBXCI-HSZRJFAPSA-N 489.666 5.963 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1 2741503 MTRIDHZUPCIPLQ-INIZCTEOSA-N 474.626 6.264 0 40 JKAB COc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1Cl 3012232 AJACMLGNAWEDON-IFXJQAMLSA-N 494.857 5.186 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)Nc3ccc(C(C)(C)C)cc3)cc12 3218249 PMRFPBSZWCVJJU-UHFFFAOYSA-N 482.005 6.142 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1)c1ccccc1 3222355 ALAMHFFLPMJLCE-QGZVFWFLSA-N 462.600 6.044 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2C)CCCC4)c1 3239598 HPJYYXUEYFELHT-UHFFFAOYSA-N 489.666 5.982 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Sc1nnc2ccccn12)c1ccccc1 3263906 MJXKIVJOTSFIRT-GOSISDBHSA-N 462.884 5.874 0 40 JKAB Cc1ccc(-c2csc3ncnc(Sc4nnc(CN5CCCCCC5=O)o4)c23)cc1 3419367 WDTJJMFFOIUNKQ-UHFFFAOYSA-N 451.577 5.104 0 40 JKAB O=C(OC1c2ccccc2-c2ccccc21)c1cc(Br)c(Br)s1 3442139 CKUFAOZXKNXWKT-UHFFFAOYSA-N 450.151 6.200 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)Nc1ccc(Cl)cc1 3498486 UREKMSDZCIZSCA-AWEZNQCLSA-N 470.381 5.812 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@H](C)CCC[C@H]4C)c(Cl)c3n2)cc1OC 4181774 WTTMMWFDKDMRFA-CHWSQXEVSA-N 496.917 5.489 0 40 JKAB CCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl 5946142 DUJGAPINEHNRON-CQSZACIVSA-N 478.795 5.775 0 40 JKAB Cc1cc(SCCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)nc2ccccc12 8439753 MUUIBJGKCDECPP-UHFFFAOYSA-N 455.608 6.941 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(COc3ccccc3F)n2-c2ccccc2)c1C 8728075 NLNGEJFWHYPNDK-SFHVURJKSA-N 492.576 5.496 0 40 JKAB O=C(NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(OCc2ccccc2)cc1 8832928 GFWSWRZREGGQFS-UHFFFAOYSA-N 495.629 6.669 0 40 JKAB O=C(Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccccc12)c1ccc(Br)o1 8917402 NUYOAUKPJUDVER-UHFFFAOYSA-N 493.235 6.312 0 40 JKAB O=C(CSc1nnc(-c2cccc(Br)c2)o1)Nc1cccc(C(F)(F)F)c1 9036143 QFZGXALLALGLOH-UHFFFAOYSA-N 458.259 5.249 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1ccc(N2CCOCC2)cc1 9120141 JQFRBOUNYBDDAJ-UHFFFAOYSA-N 495.624 5.157 0 40 JKAB Cc1ccccc1COc1c(Cl)cc(Cl)cc1/C=c1/sc2nc3ccccc3n2c1=O 9191552 CCDZRXIWCBBMGC-SRZZPIQSSA-N 467.377 5.651 0 40 JKAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccccc3SC[C@@H]3CCCO3)c2)cc1 9197891 HNTGVRDJWXJXCR-NRFANRHFSA-N 498.626 5.019 0 40 JKAB O=c1[nH]c(CSc2nnc(COc3ccccc3Cl)n2C2CC2)nc2cc(Cl)ccc12 9218971 XYGAQOGEGXRMNR-UHFFFAOYSA-N 474.373 5.028 0 40 JKAB O=C(C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)=NC1=O)Nc1ccc(F)cc1 9386468 MGIIZKZTQHCLQE-TZIWHRDSSA-N 496.951 5.250 0 40 JKAB CC[C@@H](C)n1c(SCc2cn3c(C)cc(C)nc3n2)nc2sc3c(c2c1=O)CCCC3 9403795 RBXMIGXUSHSGOM-CQSZACIVSA-N 453.637 5.260 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc4ccc(Cl)cc4s3)c2)cc1 9440476 VWZYDICBLZEKNG-UHFFFAOYSA-N 487.990 5.036 0 40 JKAB COc1ccccc1-c1nnc(SCc2cn3cccc(C)c3n2)n1-c1ccc(Cl)cc1 9464787 ZGVRRPXCZCOQHV-UHFFFAOYSA-N 461.978 5.845 0 40 JKAB COc1cccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2cccc(F)c2)c1OCc1ccccc1F 9482966 TYQSLOKHVGLOCN-NRFANRHFSA-N 475.495 6.170 0 40 JKAB COc1ccc(-n2c(SCc3ccc(OC)c(F)c3)nnc2[C@@H](C)N2CCCCC2)cc1 9492685 ICGDFXCSMZSQBG-QGZVFWFLSA-N 456.587 5.263 0 40 JKAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)N1CCC(c2nc3ccccc3s2)CC1 9582120 NNWGWYDEBYUFKO-JOCHJYFZSA-N 477.630 5.001 0 40 JKAB Cc1ccc(C2=NC3(CCCC3)N=C2SCC(=O)Nc2ccc(Br)c(C)c2)cc1 9599359 LKUDTJYKOBTMOI-UHFFFAOYSA-N 470.436 5.909 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N[C@H](c1ccc(F)cc1)c1cccs1 9672617 NZWIVKIGMSPTHE-JOCHJYFZSA-N 464.591 5.343 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2[C@H](C)c2ccccc2)cc1 9704151 ABPHJJLBWHKIBZ-MJGOQNOKSA-N 471.582 5.328 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1Cc1ccccc1Br 9805786 OCTFTJOQRNMJET-HYARGMPZSA-N 480.383 6.265 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2c(oc3ccccc32)c1=O 9834542 BJFGNGRQENVRKW-UHFFFAOYSA-N 499.592 5.547 0 40 JKAB Cc1cc(C)cc(Nc2nc(Nc3cc(C)cc(C)c3)nc(N[C@@H](C)C(=O)Nc3ccc(F)cc3)n2)c1 9933794 PQKULKYDICRQPN-FQEVSTJZSA-N 499.594 6.171 0 40 JKAB COc1ccccc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 10111932 YLVQHTKJHDAMIK-OAQYLSRUSA-N 494.657 5.374 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1 10111954 SLAWMHIHOCYATA-HXUWFJFHSA-N 464.631 5.609 0 40 JKAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 10335999 GEQKLAPSKROTCW-NSHDSACASA-N 469.312 5.114 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 10338008 WRIKIOPZLGANMW-UHFFFAOYSA-N 466.456 5.063 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2)c(C)c1 10366174 SQVIBVHSZSPRBL-UHFFFAOYSA-N 464.631 5.973 0 40 JKAB Cc1cccc(C)c1NC(=O)c1sc2nc(-c3ccc(Cl)cc3)cc(-c3ccco3)c2c1N 12250428 GNFOOVYSMFWRMW-UHFFFAOYSA-N 473.985 7.328 0 40 JKAB Cc1ccc(OC(=O)c2ccc([C@@H]3Oc4ccccc4[C@@H]4CC(c5ccc(F)cc5)=NN43)cc2)cc1 12276086 JLKCGSGPBJICKY-YTMVLYRLSA-N 478.523 6.596 0 40 JKAB COc1cc([C@@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2c[nH]c3ccccc23)ccc1O 12323664 GTUYPRGIDGSWQU-HHHXNRCGSA-N 464.525 5.060 0 40 JKAB O=C(Nc1ccc(C[S@](=O)c2cccc(C(F)(F)F)c2)cc1)c1cccc(C(F)(F)F)c1 12956657 GYMMAWWRKPFKHN-JGCGQSQUSA-N 471.422 6.284 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1 13024956 LWRZQLXDEDSXGT-DEOSSOPVSA-N 464.949 5.583 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cc3c(s2)CCCCC3)cs1 13041262 FBEIRHTUYVZYKP-UHFFFAOYSA-N 456.589 5.524 0 40 JKAB O=C(c1cc2sccc2n1Cc1ccccc1)N(Cc1ccc2c(c1)OCO2)C[C@@H]1CC=CCC1 13083064 PSWHHKPMLWVUSM-OAQYLSRUSA-N 484.621 6.479 0 40 JKAB Cc1ccc(Cn2c3ccccc3n3c(SCC(=O)c4c(C)c(C)cc(C)c4C)nnc23)cc1 13084156 YNODFKFSZDSSDA-UHFFFAOYSA-N 468.626 6.249 0 40 JKAB Cn1c(Cc2ccccc2)nnc1SCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 13112225 RMIMQHZLENUMFL-QFIPXVFZSA-N 472.639 5.378 0 40 JKAB O=C(CSc1nnc(NCc2ccccc2)s1)N(CCc1ccccc1)Cc1ccccc1 13132012 DGXFIMPSXADYCX-UHFFFAOYSA-N 474.655 5.514 0 40 JKAB CCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OCC 13141970 UCLPIGOUJVKWGD-UHFFFAOYSA-N 481.932 5.164 0 40 JKAB O=c1c2ccc(Cl)cc2nc(SC[C@H]2CN(Cc3ccccc3)CCO2)n1-c1ccccc1 13149909 SIVXWXFMRTUNCY-JOCHJYFZSA-N 478.017 5.032 0 40 JKAB COc1ccc(Cl)cc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1 13498392 SRHHOEIPTCQZKE-VWLOTQADSA-N 483.033 5.786 0 40 JKAB COc1ccc(CN(Cc2ccc(C(C)C)cc2)Cc2nnnn2CCc2ccccc2)cc1 13511611 UENJEUNPTJYACQ-UHFFFAOYSA-N 455.606 5.250 0 40 JKAB COc1ccc([C@H](O)[P@@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)cc1 13775608 IEEDKELFULDVCX-MHANKBNBSA-N 459.567 5.833 0 40 JKAB O=C1N(Cc2ccccc2)c2ccccc2[C@]12Oc1ccccc1[C@H]1CC(c3ccc(Cl)cc3)=NN12 13785703 PWXQWXHMGJROQV-OFSOJUDTSA-N 491.978 6.283 0 40 JKAB C[C@@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1C 13870566 ABTDDAZSJBFVNL-LLVKDONJSA-N 471.797 5.646 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2Cl)c1C 14154648 UFDGIJWKVSMFFC-UHFFFAOYSA-N 455.045 5.019 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)cc1Cl 14272565 TYBTUHBWCJUTJX-UHFFFAOYSA-N 463.320 7.216 0 40 JKAB O=C1C[C@H](c2ccc(OCc3ccccc3)cc2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1 15082769 TUKWLSRXTMVGKV-OAQYLSRUSA-N 473.525 6.306 0 40 JKAB CCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)cc(Br)c1O 15945210 BMWJIDAHKGSXQH-BLVKFPJESA-N 479.440 5.620 0 40 JKAB c1ccc(-c2nc3ccccc3nc2-c2nnc(-c3nc4ccccc4nc3-c3ccccc3)s2)cc1 16492102 FWXJCRKXAXHQLL-UHFFFAOYSA-N 494.583 7.093 0 40 JKAB CCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1 16752008 LWLOOHGDBLYYCO-MHZLTWQESA-N 483.564 6.116 0 40 JKAB CCOc1ccc(-c2nonc2NC(=O)c2oc3cc(C)c(Cl)cc3c2C)cc1OCC 16752568 VSLKQPWKIKFNBD-UHFFFAOYSA-N 455.898 5.803 0 40 JKAB COc1ccc(-n2c(SCc3nc(-c4ccccc4C)no3)nc3ccsc3c2=O)cc1 16842978 PBOTWVQNYKJCGQ-UHFFFAOYSA-N 462.556 5.107 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4ccc(F)cc4)no3)nc3ccsc3c2=O)cc1 16843040 YFGZUFOIQNJIHO-UHFFFAOYSA-N 480.546 5.327 0 40 JKAB c1ccc(C(c2ccccc2)N2CCN(CCCn3c4ccccc4c4ccccc43)CC2)cc1 19829441 VRMNMGFGAGTQJW-UHFFFAOYSA-N 459.637 6.592 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccccn2)N2CCN(Cc3ccccc3)CC2)c1C 19879850 WZIQBZRXXNMYCM-SANMLTNESA-N 486.641 5.512 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20456873 DZPNLXOFLWIPRQ-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nn(-c4ccc(C(C)C)cc4)nc3c2)cc1Br 20610496 OKHJLXBKPNHWIR-UHFFFAOYSA-N 465.351 5.567 0 40 JKAB Cc1c(Cl)cccc1-n1nnc(-c2nsc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)c1C 20848724 QARIJZGFHRPMFP-UHFFFAOYSA-N 466.998 5.606 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3)nc2c1 22705268 OQCMEXFORWCZQD-OAHLLOKOSA-N 469.368 7.333 0 40 JKAB CCN(CC)Cc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 22706358 VYHALTPBLRGPNL-UHFFFAOYSA-N 470.436 5.571 0 40 JKAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/C1=CC=C(c2cccc(Cl)c2)C1 22742757 SUCPHNLOHBARPG-MTJSOVHGSA-N 485.392 5.398 0 40 JKAB O=c1c2nc(N3CCCC3)sc2c(-c2cccs2)nn1Cc1cccc(C(F)(F)F)c1 23108843 SXKFXIQYWSMCMV-UHFFFAOYSA-N 462.522 5.249 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)s2)c1 24924691 UAASGFODHJJFCT-MRXNPFEDSA-N 481.672 5.698 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Sc2ccccc2)c(C)c1 28207796 IEEWSSHDDXATPQ-UHFFFAOYSA-N 484.643 5.194 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1OC 32115516 MVCOPSJOHMBBHS-YRNVUSSQSA-N 480.417 5.657 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCCC4)ccc3n2)c1 33087661 LESOWKATBKTVKC-UHFFFAOYSA-N 483.659 5.065 0 40 JKAB CCCCCC1CCC(c2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1 34423970 HNSOCAVSNSWNJJ-UHFFFAOYSA-N 480.777 9.859 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3cccc4ccccc34)n2)cc1Br 34967300 UOJJZHVAJLSSDK-UHFFFAOYSA-N 469.360 5.752 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)Cn1c2ccccc2c2ncn(Cc3ccccc3Cl)c(=O)c21 35399746 NKTUGXAFWAVRBM-HXUWFJFHSA-N 499.014 5.190 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C 40435401 RIXNFYQZWDGQAE-KXESSWDRSA-N 498.748 7.804 0 40 JKAB COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)C[C@@H]3CCCCO3)nc2C)cs1 40556451 XWFICPWXKWHMEY-AWEZNQCLSA-N 479.027 5.878 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc(-c2ccc(Br)cc2)o1 57317064 BLSRSTVWQXNPCK-GFCCVEGCSA-N 469.162 6.100 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1cccc2ccccc12 59186125 UUXWDDSTEVNRIO-OYKKKHCWSA-N 489.493 7.329 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)cc3)nc2c1 59294418 MIKWUBQLTZSEJB-FQEVSTJZSA-N 484.640 8.102 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)Nc1cc(F)ccc1Cl 67207761 BOIXXSNMVFUSCD-UHFFFAOYSA-N 493.695 5.538 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2cccc(F)c2)n1 67294718 WHSKARVAXRRDBH-ROMGYVFFSA-N 452.283 5.523 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccnc2ccccc12 69701151 MIHFKYFVFLJDJK-AREMUKBSSA-N 458.521 5.441 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C1 70691584 LVRAKYNQYKVPIK-FKHFBQRNSA-N 458.683 6.365 0 40 JKAB biogenic CCCCN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCN1C(=O)OCc1ccccc1 72215034 UTLZCCINARTSOW-JOCHJYFZSA-N 453.583 6.097 0 40 JKAB CN(C)CCOc1ccc(/C(=C(/CCO)c2ccccc2)c2ccc(OCc3ccccc3)cc2)cc1 77272980 ALJYCSJIVUKHCL-ULIFNZDWSA-N 493.647 6.548 0 40 JKAB in-vitro CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 95949895 OAWZVIXONSQALS-GCMVIICMSA-N 482.749 7.920 0 40 JKAB CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@@H](C)[C@@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1 100800535 ZBGXUVOIWDMMJE-KOIVYMTQSA-N 492.591 5.630 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@@H]2C(=O)N1c1cccc(Cl)c1 102757252 LQZRBGXDTNKSHL-VABKMULXSA-N 490.346 5.593 0 40 JKAB CCOc1cc(CNc2ccc(F)cc2)cc(Br)c1OCc1cccc(Cl)c1 107033352 HZADIQJEHQCSIV-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)NC(=O)c1ccccc1Cl 107658031 DPMDOQLNYJGCSC-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)O)C2=O)cc1OC 222167384 JUPXVGRFEZPTBU-GTGLYJSASA-N 465.637 5.497 0 40 JKAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1C)c1ccc2c(c1)CCCC2 223069692 ZTFAEDWFGDFNOT-AREMUKBSSA-N 468.663 5.176 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223191206 PPEYNFXVVFAPEH-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 223439643 XZFNLWANUXTZNC-IZZNHLLZSA-N 490.028 6.485 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)C 223451642 PJYMVHQFYJKDIL-AREMUKBSSA-N 476.592 5.104 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)COc2ccccc2)cc1 223503610 ZHELBHDXLIDXDC-SSEXGKCCSA-N 496.582 5.599 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 223644527 JIYJWJZHPHAPSZ-GDLZYMKVSA-N 470.657 6.241 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 223707341 XIMBJAUBNMYZPL-DEOSSOPVSA-N 452.639 5.128 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1Cl 223839522 LIHXJTWPJSULAK-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1c1ccc2c(c1)OCO2 224004327 TZMJFRYLMZAGCG-BJKOFHAPSA-N 497.605 5.388 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 224019538 AUNQBLLPKMGTFR-MRXNPFEDSA-N 467.462 5.808 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1c1ccccc1 224176442 RXSIJXZCFKYPER-GOTSBHOMSA-N 475.415 5.812 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)c1 224249908 PFIFMJWAUVIOOQ-LOSJGSFVSA-N 460.002 6.789 0 40 JKAB COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1COc1cccc2ccccc12 224302734 VMMSMIGPKWHBEP-UHFFFAOYSA-N 451.444 6.699 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 224423041 KEEOPYRTAOIJFJ-VWLOTQADSA-N 481.011 5.576 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccc(Cl)cc1 224504508 GUOJTIMXUIHWMY-UHFFFAOYSA-N 490.024 7.721 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccc(Cl)c(C)c1 224543767 AEQVKYMINUPULU-UHFFFAOYSA-N 499.221 7.839 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 224615922 VJWJFKOFIBBADL-DHIUTWEWSA-N 480.014 6.362 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 224880673 REGMOUGDSZHZLP-MRXNPFEDSA-N 453.435 5.337 0 40 JKAB COc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224896681 AMUDHMJWSGYKHN-AREMUKBSSA-N 479.020 5.056 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccccc1 224904131 OEBUHVSJVWAREY-SANMLTNESA-N 495.088 5.987 0 40 JKAB COc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224931927 HPXANNGRQAXHBO-GOSISDBHSA-N 475.054 5.307 0 40 JKAB O=C(Nc1ccccc1Br)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224951260 IAYCKKRYIZNYGE-UHFFFAOYSA-N 498.174 6.786 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 225126439 BHQUBMNROKYIHN-QGZVFWFLSA-N 463.405 5.238 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225265748 ZQPOEAUDLMNMBL-HKBQPEDESA-N 496.695 6.243 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)N[C@@H](C)CC)cc1 225307117 AJPMRXHYFLQTGF-ZWKOTPCHSA-N 463.449 5.820 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 225640775 BSFIBOLXNPBYGU-DEOSSOPVSA-N 485.024 5.098 0 40 JKAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)Nc1cc(C(F)(F)F)ccc1Cl 225831934 LMTINUMVRNVVHE-UHFFFAOYSA-N 471.866 6.647 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(C)COC(c3ccc(Cl)cc3)OC2)cc1C(F)(F)F 225954188 PSFGTQLMAPFQCA-UHFFFAOYSA-N 471.903 6.084 0 40 JKAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCC[C@H]5CCCC[C@H]54)nc23)c1 245237516 LPLRCMBVUMISMH-NFBKMPQASA-N 473.646 5.398 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](Cc3ccc4[nH]ncc4c3)CC2)cc1OCc1ccccn1 257240836 HVJCUOFYOBUOOR-FQEVSTJZSA-N 470.573 5.031 0 40 JKAB C[C@]1(Cc2ccccc2)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1 257258727 KVFZRYKZRFZOOI-HHHXNRCGSA-N 463.961 5.393 0 40 JKAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4ccc(NC(C)=O)cc4)CC3)CO[C@H]21 257279779 OIDOOIBEINDVCT-UKILVPOCSA-N 492.616 5.215 0 40 JKAB CC1(C(=O)N2CCC[C@H]2c2cncc(Cc3cccc(Cl)c3)n2)CCN(C2CCCC2)CC1 257291350 QGPAFTYSJGSXFI-VWLOTQADSA-N 467.057 5.429 0 40 JKAB COc1cccc(C(=O)N2CCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCCCC3)CC2)c1 257311454 UJNNVUDNMBRWIN-UHFFFAOYSA-N 499.051 5.361 0 40 JKAB C[C@@H]1[C@H](O)C[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1C 257400456 CVHXFXSXCDUSJX-VVMCPOBOSA-N 472.710 6.060 0 40 JKAB biogenic,in-vitro CCOc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCc1ccccc1F 408556205 IIHZSRSCFPIUIF-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB COc1cc(CNc2ccc(Br)c(Cl)c2)cc(Cl)c1OCc1ccc(F)cc1 408556413 KKRHYFWQAXWQCJ-UHFFFAOYSA-N 485.180 7.095 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1c(Cl)cccc1Cl 408576999 HVZBMFHWEGPARB-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)C2CCCCC2)cc1 408618086 CMMBSTCPUCOUFK-UHFFFAOYSA-N 465.015 5.009 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)ccc1OCc1c(C)cc(C)cc1C 408631603 ABLGHKBVHJISQL-QFEZKATASA-N 475.566 6.558 0 40 JKAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408643146 OXYBHARUXIOVDT-GBXCKJPGSA-N 450.538 6.180 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3c(C)cccc3C)cc2)cc1C 408643469 ACAFFGAYPHTTJH-UHFFFAOYSA-N 488.584 6.003 0 40 JKAB Cc1cc(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc(C)c1Br 408649673 YXGRGABJLNYULI-GFCCVEGCSA-N 456.167 5.364 0 40 JKAB O=C(COC(=O)CCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccc(Cl)c(Cl)c1 408666273 XWYJNCNKCIKUTE-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(Cl)cc2)cc1 408697039 DYRDQHMKJAHFSA-UHFFFAOYSA-N 473.747 6.155 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3)n2)c1 408698538 QTMICUOFPFAJLM-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cc(C)cc(C)c3)cc2-c2ccc(-c3ccccc3)cc2)cc1 408723995 BWBMABLFCBHJNE-UHFFFAOYSA-N 457.577 7.384 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1Br 408726502 BYXNXWKBBFAIAT-DOQQYFFYSA-N 496.404 6.181 0 40 JKAB O=C(O)CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)NCc3ccccc3)cc2s1 408750212 YAKDXJWVWXQKJK-UHFFFAOYSA-N 491.594 5.045 0 40 JKAB Cc1ccc(C(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)O)cc3s2)cc1 408750628 PMWIATXDTLNXHU-ZWKOTPCHSA-N 468.600 5.409 0 40 JKAB CC1=CC(/C=C2\SC(=O)N(c3ccccc3)C2=O)=C(C)[C@H]1c1ccc(OCc2ccccc2)cc1 408820375 XLATYLSLFJNAPJ-ASYQXOTASA-N 479.601 7.410 0 40 JKAB COc1ccc(C2=N/C(=C/c3ccccc3OC(=O)c3ccc(Cl)cc3Cl)C(=O)O2)cc1 408846399 SGFXWJTXRYFTQP-UDWIEESQSA-N 468.292 5.566 0 40 JKAB C[C@@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccccc2)cc1 409003660 UAMQXZNCLWEFMU-CJFMBICVSA-N 460.574 5.791 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C1=O 409019942 LAGMPJZRUMHLDS-UGVMZYNRSA-N 490.419 6.180 0 40 JKAB O=C(Nc1ccc(Br)cc1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409066726 WROQYOCCEBHPNY-UHFFFAOYSA-N 463.375 5.607 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C(C)C)c(OC)cc3C)C2=O)cc1 409101787 RJVLCGVDKTWNNV-LPYMAVHISA-N 468.575 5.201 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccc(Cl)cc2)c1 409103805 WVSOLSWKQGFWLP-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB Fc1cccc(COc2ccc(Br)cc2CNc2ccc(Oc3ccccc3)cc2)c1 409115223 JMWZEKLYLXMZEF-UHFFFAOYSA-N 478.361 7.572 0 40 JKAB CC1CCN(C(=O)Cn2cc(/C=C3\SC(=O)N(c4ccccc4)C3=O)c3ccccc32)CC1 409128378 FIWLDMZBRPQJEZ-HAHDFKILSA-N 459.571 5.141 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1ccc(Cl)cc1 409182942 PAPQGTRHFYVGCH-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB Cc1ccc(C2=N/C(=C/c3ccccc3OCc3ccc(Br)cc3)C(=O)O2)cc1Cl 409195573 QZRNEGZPCMDHBR-FYJGNVAPSA-N 482.761 6.334 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1F 409247171 CHSHVCWWPAGOCX-LPYMAVHISA-N 480.923 5.550 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc5ccccc45)C3=O)o2)cc1 409353464 LLIBGSCCYBOLTE-MFKUBSTISA-N 496.544 5.977 0 40 JKAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 409363041 UMHRAPKZSJNTHX-UHFFFAOYSA-N 498.823 5.170 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccccc2C(F)(F)F)cc1OCC 409370286 ODWVMZICZODMHI-UHFFFAOYSA-N 493.263 5.750 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1cc(C)ccc1OC 409387684 DMWQXGUOVOFSCJ-UHFFFAOYSA-N 480.630 5.325 0 40 JKAB COc1ccc(-c2nc(CN3C(=O)N[C@](Cc4ccccc4)(c4ccccc4)C3=O)cs2)c(OC)c1 560217005 AZXVOLIANURTMH-MUUNZHRXSA-N 499.592 5.017 0 40 JKAB CC(C)=CCC/C(C(=O)O)=C1/[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C 575629829 ZYPQPWJLUKNCQX-OHXMNYGTSA-N 474.682 5.095 0 40 JKAB in-vitro CCCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(OC)cc2)cc1C 606422442 JLMWNYZOXPUSHF-UHFFFAOYSA-N 469.585 5.965 0 40 JKAB CCN1CCCCN(C(=O)c2cccc(Cl)c2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643550347 SHSROHKZNHRMIR-RUZDIDTESA-N 491.031 5.728 0 40 JKAB CCCN1CCCCN(C(=O)c2ccccc2Cl)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643550787 IXYSGDQDTLLJDA-NOZRDPDXSA-N 469.025 5.818 0 40 JKAB CC(C)CC(=O)N1CCCN(C(C)C)CCN(C(=O)C2[C@@H]3CCCC[C@@H]23)Cc2ccc(Cl)cc21 643565787 NRDMSIXVSNIWDE-DNQXCXABSA-N 488.116 5.598 0 40 JKAB CCOc1ccc(CCNC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)cc1OCC 2037845973 PNFBSDWCSYEWBQ-UHFFFAOYSA-N 467.585 5.138 0 40 JKAB CCOC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2cccc(Br)c2)cc1 657911 DWKCSQOFBVJILD-JCMHNJIXSA-N 493.357 5.035 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865877 XBGYHMOVMKJGAO-CMPLNLGQSA-N 495.741 6.817 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 884589 NLYLPNGAMMQITM-UHFFFAOYSA-N 477.655 6.004 0 40 JKAB Cc1cccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)ccc3[nH]c2=O)c1 884937 OFWILRZPPGGUQQ-UHFFFAOYSA-N 471.582 5.273 0 40 JKAB O=C1N=C(O)/C(=C/c2ccc(OCc3ccccc3Cl)c(Cl)c2)C(=O)N1c1ccc(O)cc1 1175980 INKBYUGUWKEXJF-WQRHYEAKSA-N 483.307 5.785 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)c(Cl)c2)c(C)c1 1265572 DKJKPEPEZBHSJG-UHFFFAOYSA-N 461.993 5.480 0 40 JKAB COc1cccc(CN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1 1333563 AWSDTCMRFXUJCX-RUZDIDTESA-N 462.615 5.589 0 40 JKAB Cc1cc(C)cc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 1333638 JHIJXQFWHKWNNO-RUZDIDTESA-N 450.604 5.642 0 40 JKAB Cc1ccc([C@@H](c2nnnn2C2CCCC2)N(Cc2ccco2)Cc2ccccc2Cl)cc1 1338313 IIHLNLLQDDPNJO-VWLOTQADSA-N 461.997 6.135 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(Cl)cc3)C(=O)c3ccccc3F)c(=O)[nH]c2c1 1366694 SIGXYHHFQNFDCL-UHFFFAOYSA-N 450.897 5.172 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)CCC3)c1OC 1380145 HEKIUEIAQDJCRT-AREMUKBSSA-N 488.584 5.232 0 40 JKAB COc1ccccc1C(=O)Nc1c(C(=O)N2CCC(C)CC2)sc2nc(C)c(Cl)c(C)c12 1430841 NXHICYCXIQJNJB-UHFFFAOYSA-N 472.010 5.700 0 40 JKAB CC(=O)Oc1c(/C=C/c2ccccc2)c(OC(C)=O)c2cc(Br)ccc2c1OC(C)=O 1593914 ZTCYOANWJZMHPA-PKNBQFBNSA-N 483.314 5.549 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CC[C@H](C(C)(C)C)C2 1944445 SSWPUCUKBRVKGQ-AWEZNQCLSA-N 450.000 5.747 0 40 JKAB Cc1c(OCc2c(F)cccc2Cl)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 2112676 ATPNREGGUZRVAH-UHFFFAOYSA-N 462.860 6.246 0 40 JKAB biogenic O=c1/c(=C\c2ccccc2)sc2n1[C@@H](c1ccc(Cl)cc1Cl)C1=C(N=2)c2ccccc2CC1 2180932 FCRSRHCJFHJTLC-ZDGAQAAHSA-N 489.427 5.626 0 40 JKAB COc1ccc(OC)c([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2N=CNC2=N3)c1 2209472 ABPXDZGVNJHGIP-RPBOFIJWSA-N 490.922 5.301 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)cc1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21 2233237 IIABIZSFALYNEJ-MUUNZHRXSA-N 498.565 7.115 0 40 JKAB CCn1c(NC(=O)c2ccc(C(C)(C)C)cc2)c(-c2ccccc2Cl)c(=O)c2ccccc21 2240948 PINBVGYMGHQWKK-UHFFFAOYSA-N 458.989 6.892 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1 2242531 UQUMHDMTWSUITG-UHFFFAOYSA-N 480.476 5.566 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1OC 2246151 RRSNSRLPLYTGPP-DQEYMECFSA-N 490.922 5.301 0 40 JKAB C[C@@H](NC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12)c1ccccc1 2291748 SFSGYKJZUZJHKW-OAHLLOKOSA-N 486.373 5.409 0 40 JKAB COc1cc(-n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc(OC)c1OC 2373592 BVXOCRKJSVFXNJ-UHFFFAOYSA-N 497.555 5.051 0 40 JKAB CCCCc1nc2sc3c(NCCCN(CC)CC)nc(SC)nc3c2c2c1CCC2 2398074 OEFWTGWWWCOUSQ-UHFFFAOYSA-N 457.713 5.937 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccc(Cl)cc1 2441260 UETRDEDYANCESH-UHFFFAOYSA-N 494.960 5.056 0 40 JKAB O=C1CN(C(=O)c2cc(Br)ccc2Cl)[C@H](c2ccccc2)c2cc(F)ccc2N1 2724778 YVQFFHYSWFZQHN-OAQYLSRUSA-N 473.729 5.426 0 40 JKAB COc1ccccc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccccc2OC)c1Cl 2733362 DQNSXPKFUPPGFF-UHFFFAOYSA-N 459.760 7.184 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 2749687 NXTDVBGGKUOGHK-DEOSSOPVSA-N 465.336 5.991 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)cc(Cl)c4)cc3N2)cc1 3011540 PDXWRWMFNKOYGX-SJLPKXTDSA-N 485.293 6.111 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cn(Cc2c(Cl)cccc2Cl)c1=O)C(Cl)(Cl)Cl 3041398 AYJKIXJPTFMJLQ-UHFFFAOYSA-N 482.500 5.531 0 40 JKAB O=C(Nc1ccc(CSc2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)c(Cl)c1 3117040 HNJXOVZLIYGXPB-UHFFFAOYSA-N 456.316 7.557 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1 3347942 GTAYKLAIYYWEEZ-UHFFFAOYSA-N 462.600 5.378 0 40 JKAB C[C@H]1CCc2c(C(=O)OCC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)csc2C1 3396171 QBOFWLTZCICAMD-HNNXBMFYSA-N 455.963 6.114 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1ccc2c(c1)OCO2 3408270 QQTNVMKHAIJLDS-CQSZACIVSA-N 470.982 5.562 0 40 JKAB CCCCOc1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OC 3769417 GZLIUMNPDYLYLK-UDWIEESQSA-N 466.386 6.417 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc5c(Cl)cccc45)cc3n2)cc1 4122925 VVZCGXGMWLVARO-UHFFFAOYSA-N 484.003 6.634 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)C1 6115956 AZIPMXAUJZSPTQ-ZIAGYGMSSA-N 465.406 5.220 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 6821439 YWCFUKZJVLUGNH-HOTGVXAUSA-N 459.537 6.795 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C=C(c2ccc(Cl)cc2)N3)cc1 8590037 PKTAKTANASNQGT-BFFNPARHSA-N 483.959 5.648 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)cc3)cs/c2=N\C(=O)c2ccccc2Br)cc1 8657048 HSOXBEPFTUXBAY-RWEWTDSWSA-N 483.818 6.671 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 8686978 ZILYSVOCRFAUOS-MHZLTWQESA-N 490.625 5.204 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cccc2c(Cl)cccc12 8831987 HPHFUVPFXYEGMM-UHFFFAOYSA-N 470.956 7.686 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 8832082 KRYZGTHZEWKVOJ-UHFFFAOYSA-N 462.977 7.242 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)COc4ccc(Cl)cc4Cl)c3)nn12 8832406 NZMPOBOCEMQQKG-UHFFFAOYSA-N 462.362 5.048 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cc1csc(-c2cccc(F)c2)n1 8855634 GBMLABZLUWGEOG-UHFFFAOYSA-N 454.445 5.174 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(C(=O)OC2CCCCC2)cc1 8904103 XMIWFWNHTWJXNZ-NTCAYCPXSA-N 484.379 7.395 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 9007890 JQMYNOCIQCLRRU-MFMCTBQISA-N 480.995 7.470 0 40 JKAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)c1 9063983 NWTNUOJPTPVVSA-UHFFFAOYSA-N 464.978 5.797 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc(OCC)c1OCC 9134476 XGDYTTUXFYGQFX-UHFFFAOYSA-N 476.529 5.517 0 40 JKAB COC(=O)c1ccc(Oc2c(-c3ccc(OCc4cccc(Cl)c4)cc3O)n[nH]c2C)cc1 9187795 VMTYUUQVDVXYGR-UHFFFAOYSA-N 464.905 5.902 0 40 JKAB CCOc1cc(C(=O)N(CN2CCCC2=O)c2cccc(C(F)(F)F)c2)cc(OCC)c1OCC 9382105 KHWCYYCPXDNPOK-UHFFFAOYSA-N 494.510 5.128 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)cc1OC 9409094 MFNZCZVPLLINBC-MHZLTWQESA-N 493.604 5.332 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2cccc3ccccc23)c1 9444309 HTNJFJVDKORIFO-UHFFFAOYSA-N 480.973 5.484 0 40 JKAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(CC)c2cc1Cl 9452790 VDTBBXZQMMVDRR-HXUWFJFHSA-N 471.937 5.399 0 40 JKAB COc1ccccc1C(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1C 9469901 OQJYBZYXEQACRT-UHFFFAOYSA-N 450.951 5.275 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2C2CCCCC2)cc1OC 9545880 VIVAKJABVPBNSJ-UHFFFAOYSA-N 494.617 5.401 0 40 JKAB CCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 9554130 APMTXDIKDCZZEJ-UHFFFAOYSA-N 496.976 5.394 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9631906 UJQUTPVGNAPLGA-UHFFFAOYSA-N 478.961 5.356 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)Nc1c(Cl)cccc1Cl 9666042 HNQLQGRGRKIYCM-UHFFFAOYSA-N 491.350 6.250 0 40 JKAB Cc1ccc([C@H](NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C(=O)Nc2ccc(C(C)C)cc2)cc1 9720378 DGZDCGIFZVQEMI-ZEQRLZLVSA-N 479.621 5.314 0 40 JKAB CCOC(=O)c1ccc(N2Cc3cc4c(cc3C2)CN(c2ccc(C(=O)OCC)cc2)C4)cc1 9761324 KGJZWPDTXQNUSH-UHFFFAOYSA-N 456.542 5.080 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccc(I)cc2C)c2ccccc2)cc1 9833480 NAXSDYWCTLLBFP-RCCKNPSSSA-N 469.322 5.788 0 40 JKAB O=C(Nc1cccc(NC(=S)NC(=O)c2cccc3ccccc23)c1)c1cc2ccccc2o1 9850844 KJUOLGYUQSXNQW-UHFFFAOYSA-N 465.534 5.965 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(CC)cc1)cn2Cc1cc(C)ccc1C 9859120 IEEZKMBQMJAJMG-UHFFFAOYSA-N 475.610 5.461 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccc(N2CCCC2=O)cc1 9885127 LLPQYDGNKXHPKW-UHFFFAOYSA-N 474.611 5.021 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1N1CCOCC1 9907749 IRMRCDUCVRWHNV-UHFFFAOYSA-N 475.328 5.129 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)N2CCc3ccccc3C2)n1CCc1ccccc1 9953711 MJJXYXHUCLIVFM-OAQYLSRUSA-N 498.652 5.262 0 40 JKAB COc1cc(C(=O)COC(=O)c2ccccc2CSc2nc(C)cs2)ccc1OC(F)F 9962537 RHEGGLXESNIVCZ-UHFFFAOYSA-N 479.526 5.394 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 10025490 BYKPBGIJAUSMEU-UHFFFAOYSA-N 455.491 5.108 0 40 JKAB CCOc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1 10059087 XWOQAWUEAAPLOU-GDLZYMKVSA-N 451.522 5.246 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N1CCc2ccccc2C1 10224561 LGEREJSYBZFCNA-LJQANCHMSA-N 452.583 5.271 0 40 JKAB Cc1cccc(OCc2c(C(=O)Nc3ncc(Cc4ccccc4Cl)s3)oc3ccccc23)c1 12273959 AUYXIFIBXVMSEC-UHFFFAOYSA-N 488.996 7.273 0 40 JKAB Cc1oc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)Nc1ccccc1C(=O)NCc1cccnc1 12372391 DWEFSVIMFSIHEU-UHFFFAOYSA-N 469.585 5.633 0 40 JKAB CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(OC)cc2)cc1 12411765 SZGUWLDVMTURRF-UNUICQNRSA-N 462.634 5.450 0 40 JKAB biogenic Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)Nc3c(C)cc(C)cc3C)[C@H]2c2cccs2)cc1 12551178 YJKBWYWHLQZDMC-LVXARBLLSA-N 476.598 5.258 0 40 JKAB CC(C)(C)[P@@](=Nc1ccc(S(N)(=O)=O)cc1)(Nc1cccc(C(F)(F)F)c1)c1ccncc1 12559800 WAFYEUCLYWWBQN-YTTGMZPUSA-N 496.495 5.732 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](OC(=O)C1(c2ccccc2F)CCCC1)c1ccccc1 12604187 KPIFJFWLGYWBLY-RUZDIDTESA-N 461.533 5.959 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)C1=Cc2ccccc2OC1 12638581 VXWSKLIARREEJE-UHFFFAOYSA-N 458.514 5.151 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C(=O)N2CCOCC2)c2ccccc2)n1C1CCCCC1 12915979 GRXBEGOBFVRPJG-DEOSSOPVSA-N 492.645 5.151 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COc1ccccc1-c1ccccc1)CC2 13057292 NVZFYSXJQGEKOD-HKBQPEDESA-N 479.576 5.924 0 40 JKAB O=C(COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)Nc1cccnc1Cl 13108673 XICIAEZWIHOBQM-UHFFFAOYSA-N 469.975 5.433 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)N1CCc2ccccc2C1 13117688 UNYFPCSAMKUNQI-UHFFFAOYSA-N 466.537 5.064 0 40 JKAB COc1ccc(OCCCSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)cc1 13149231 HAMNJKMWFHKGDI-UHFFFAOYSA-N 452.963 5.609 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccsc1)N(CCc1ccccc1)C(=O)Cc1cccs1 13151203 HZQILAFPVNWGBF-DEOSSOPVSA-N 452.645 5.224 0 40 JKAB aggregator Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500301 XTDOUBLHBNWIOK-AREMUKBSSA-N 470.621 5.338 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500818 PQMPKJUNRBQGNN-MUUNZHRXSA-N 498.675 6.180 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)N(c4ccccc4)c4ccccc4)n2)COC(C)(C)C3)cc1 13555189 GMZMUMNDRCERHB-UHFFFAOYSA-N 495.648 6.760 0 40 JKAB O=C(N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccco1)C12CC3CC(CC(C3)C1)C2 13648295 RYKOYWNXQQWFKO-XBESXDPPSA-N 453.380 5.936 0 40 JKAB O=C(Nc1sc2c(c1C(=O)Nc1ccc(Oc3ccccc3)cc1)CCC2)c1ccc(F)cc1 13940679 WBBQKINBDQXWFL-UHFFFAOYSA-N 472.541 6.673 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 14154204 HLRQCOLKBKIMHT-UHFFFAOYSA-N 450.347 5.747 0 40 JKAB O=C(COc1ccccc1C(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1)Nc1ccc(Br)cc1 14235704 VYQUNGRWFLYFIW-PBHICJAKSA-N 499.327 5.318 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc5ccccc5o4)cc3n2)cc1 14270930 ITJJTXBHRZWCBH-UHFFFAOYSA-N 455.543 5.164 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cccc(C(F)(F)F)c1 14274993 XIKCFLAINXWHIB-FNORWQNLSA-N 485.314 6.799 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 14279388 IPXUGVYFCFZCCB-MDWZMJQESA-N 480.395 5.608 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 14401314 GZAMDDQAUFPVGY-INIZCTEOSA-N 478.492 5.221 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccccc1C(=O)Nc1c(C)nn(-c2ccccc2)c1C 14405096 IXZIIEYACFYNQB-UHFFFAOYSA-N 474.948 5.656 0 40 JKAB O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 14922410 VRDWQFIIGTZBOE-UEQSERJNSA-N 458.355 5.692 0 40 JKAB biogenic O=C1[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 15188425 ARDUKWUXPGGMNO-DDOAZUFRSA-N 471.478 6.129 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccccc4I)c3)nc2c1 16610917 MRZWTGZIRZPOHA-OAHLLOKOSA-N 496.348 6.865 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc([C@H](C)CC)ccc4o3)c2)cc1 16611154 JMMFWFXUEOTEFP-QGZVFWFLSA-N 473.598 6.534 0 40 JKAB CC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3cccc4ccccc34)[nH]c(=O)c21 16957152 PRSPZVKQOOUYGO-MHZLTWQESA-N 455.583 5.545 0 40 JKAB COc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1OC 16959661 FRVMTWWRSCATKP-UHFFFAOYSA-N 450.585 6.173 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(Cl)cc4)cc23)c(Br)c1 17025741 YONAXKIVBSVIFJ-UHFFFAOYSA-N 487.810 5.851 0 40 JKAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2cc(Cl)sc2Cl)cs1 17155989 BFRPOPGSJMCLAP-UHFFFAOYSA-N 465.380 5.120 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1 20104098 RLJGREWTQVJJKV-DEOSSOPVSA-N 493.069 5.286 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)sc2c1 20411504 VOMZNIZCYKPAMO-FMIVXFBMSA-N 495.000 7.127 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 20460710 IRJWFCQGKYUPQI-SFHVURJKSA-N 487.021 5.647 0 40 JKAB Cc1ccc2c(=O)c(C(=O)c3cccc(Cl)c3)cn(CC(=O)Nc3cccc(C(F)(F)F)c3)c2n1 20579739 HVXPBMXQBQRZIF-UHFFFAOYSA-N 499.876 5.247 0 40 JKAB O=C1C[C@@H](c2ccc(Cl)cc2)Cc2nc3nc(SCc4cccc(Cl)c4)nn3cc21 20632605 PMGQMEKFFGCOHI-HNNXBMFYSA-N 455.370 5.636 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 22429937 TXUDRABQFZJHQX-JOCHJYFZSA-N 477.413 5.456 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 22528785 URSVVAXYANDJRZ-OAQYLSRUSA-N 462.930 5.076 0 40 JKAB OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(C(F)(F)F)cc2)CC1 22706636 KNEHEONFWQDOFW-UHFFFAOYSA-N 470.560 6.050 0 40 JKAB CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc2c1CCN(Cc1ccccc1)C2 25227867 LVUNZHOJGSYSJF-UHFFFAOYSA-N 469.006 5.318 0 40 JKAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)Nc3ccccc3-c3ccccc3)C2=O)cc1C 25636974 ANFQEKYKPCHEKQ-WJOKGBTCSA-N 489.575 5.405 0 40 JKAB Cc1cc(Oc2ccc(Cl)cc2Cl)nc(N(C#N)CCOc2ccc(Br)cc2)n1 28286397 WUVLPTAFMBGNGT-UHFFFAOYSA-N 494.176 6.013 0 40 JKAB COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)c4ccc(F)cc4)C=C3C)o2)cc1 30883613 ROPILNQAWYLZJH-HWBMXIPRSA-N 477.580 5.711 0 40 JKAB biogenic,in-vitro CC(C)(C)CC(C)(C)N(CSc1ccc2ccccc2c1)CSc1ccc2ccccc2c1 31670208 TZVNBUXJQDEVLJ-UHFFFAOYSA-N 473.751 9.309 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)c1 32127589 JTOOIHICUCGCDU-UHFFFAOYSA-N 495.604 6.954 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)cs1 33039515 QSTLYBCHFYPOJC-PCLIKHOPSA-N 479.561 5.864 0 40 JKAB CCCCOc1ccc(/C=C2/C(=O)N(c3ccc(OCCC)c(OCC)c3)C(=O)N=C2O)cc1OC 33410832 ZGNVSISCUVIULQ-HMMYKYKNSA-N 496.560 5.568 0 40 JKAB Cc1nc(SCC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)nc2c1CCC2 33738010 LJZQCFCWHFNBFU-UHFFFAOYSA-N 478.643 5.197 0 40 JKAB CC(C)Oc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2)cc1 36352174 VXPQTEPPZNRFAX-ZCYQVOJMSA-N 463.375 6.479 0 40 JKAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)NC[C@@H](c1c(F)cccc1Cl)N1CCCC1 40090749 YZJYRMRQMHMCML-KRWDZBQOSA-N 466.022 5.401 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)C(F)(F)F 40718018 RXQJGOXDKMAKDY-UHFFFAOYSA-N 466.584 5.254 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(OCc3ccc(C)cc3)c2)n2ncnc2N1 40916319 ZPSBWAKPIQOIJH-VWLOTQADSA-N 451.530 5.093 0 40 JKAB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCOc1c(C)cccc1C 41076808 PGYSTASIUIFEHX-UHFFFAOYSA-N 490.625 6.004 0 40 JKAB CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(NC(=O)[C@@H](C)n2nc(C)cc2C)c(Cl)c1 48311304 FCJXNBNWXLJTTO-QFBILLFUSA-N 483.012 5.884 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(NCc3ccccc3)c(Cl)c2)c1 57994047 UMBHJFHUGCWWBB-UHFFFAOYSA-N 461.949 6.388 0 40 JKAB Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)CN(Cc1ccc(Cl)cc1Cl)CO2 61997721 UFYOVFUWGSCKAM-UHFFFAOYSA-N 452.337 6.427 0 40 JKAB biogenic CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 70691566 CZCROZIJKBXZDP-RHTJVWADSA-N 456.667 6.285 0 40 JKAB biogenic CCCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72214688 UKPFNNVZNRONEK-OAQYLSRUSA-N 459.612 5.067 0 40 JKAB CN(C)S(=O)(=O)c1ccc(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)cc1 96401695 NYPKNCWQUVPJLS-ZUGZHUNPSA-N 499.636 5.374 0 40 JKAB COc1ccc([C@@H]2C=C(c3ccccc3O)Nc3nncn32)c(COc2ccc(Cl)cc2Cl)c1 100969297 HDJOWWHMRVYUHJ-QFIPXVFZSA-N 495.366 5.934 0 40 JKAB O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)o2)cc1 106723522 KHOYOIGFVOUXMM-ODLFYWEKSA-N 484.327 5.644 0 40 JKAB CCOC(=O)c1c(NC(=O)C(C)C)sc2c1[C@@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@@H]1C2 108236639 OFXGVCHURKWEDK-SFKKSGPHSA-N 481.658 6.098 0 40 JKAB CCCCCCn1[nH]c(C)c(C(c2ccccc2)c2c(C)[nH]n(CCCCCC)c2=O)c1=O 138043917 DTBXPUURHCNTDH-UHFFFAOYSA-N 452.643 5.624 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 222621522 OUUMMJPQOKUBCO-ZJSXRUAMSA-N 452.639 5.128 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 222698179 BXMBHPZZQMAPOP-NRFANRHFSA-N 469.840 5.911 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 222787721 MJYXKDUUHSSROQ-QHCPKHFHSA-N 473.375 5.061 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)N[C@H]1CC2(CCCCC2)Oc2ccccc21 223120259 SEPUICROMFUTOX-IEUUHXEXSA-N 486.637 6.170 0 40 JKAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 223333056 UNLUDBZNIKQJMZ-JTSKRJEESA-N 481.058 5.202 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1C 223423989 RWRPDXKLALUXSN-RBJSKKJNSA-N 486.656 5.545 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1cccnc1 223475993 GFQLKRVCLYETEE-XZOQPEGZSA-N 481.408 6.216 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)c1 223485768 UBQOVWTVDMDGRU-QHCPKHFHSA-N 478.658 5.686 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223490018 QNNKGBKGBWOGSW-LJAQVGFWSA-N 466.556 5.455 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NC(c1ccccc1)c1ccccc1 223610244 IGZYGVRQQCQKJT-PLRJNAJWSA-N 452.579 5.733 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223702551 SDXJZHLWDAYHJA-RUZDIDTESA-N 450.667 5.681 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223775153 FZJBFYXVUNJPCX-DNQXCXABSA-N 461.974 6.181 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223793634 FKSPIECEQBFBRS-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 223979242 QLFOWIYASREENR-SANMLTNESA-N 495.088 5.740 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 224232656 DGVBOONIABXAFR-LJQANCHMSA-N 452.982 5.062 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 224281347 YBWQSPGVHQKWIR-KRWDZBQOSA-N 451.007 5.151 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1C 224283297 KAHIQJZGDXUPBA-FTJBHMTQSA-N 483.593 6.142 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 224348554 XLWHZCSIZRCFIM-LOSJGSFVSA-N 469.566 5.779 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224471156 GDPYYFLSLZVNNM-OAQYLSRUSA-N 452.639 5.115 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1CSc1ccc(Cl)cc1 224678149 PFQUZQMVKDNFPH-UHFFFAOYSA-N 497.060 6.002 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 224930937 JLCKBZADBDZASW-INIZCTEOSA-N 465.396 5.541 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCC(Cc4ccccc4)CC3)o2)c(OC)c1 224935990 XFONKFGWOHHMKG-UHFFFAOYSA-N 482.580 6.121 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224950239 GQRQFTUNBZIYEE-QFIPXVFZSA-N 464.650 5.617 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225166967 PDFIFXMAYFHYHV-DLBZAZTESA-N 451.007 5.044 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCCC1 225226820 NTHGPBYSOORRQD-LJQANCHMSA-N 471.439 5.166 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 225248850 QNANGKDZPNBPKM-HUUCEWRRSA-N 487.880 6.071 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 225527340 YSWMPGKBCFUBRA-UTKZUKDTSA-N 465.421 5.403 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1 225554431 ZQFWOKXUUQYVDC-NSOVKSMOSA-N 495.652 5.436 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1 225634481 MDPYDXKMCLTAKL-UHFFFAOYSA-N 494.701 5.956 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 225729108 CAHLAEYURHOPON-HHHXNRCGSA-N 474.670 5.332 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cccs4)N(c4ccccc4)O[C@H]3C2=O)cc1 229984606 ZJEZDPAHFJVQDT-RBZQAINGSA-N 462.571 5.368 0 40 JKAB CC(=O)[C@@H]1[C@@H](C)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@]12C 257173021 AGJMWDANXUULDD-FBGLCZERSA-N 471.682 5.035 0 40 JKAB CSc1cccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1 408546742 UTQAIVBVYTXXMR-UHFFFAOYSA-N 484.687 5.281 0 40 JKAB O=C(O)c1cc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccccc2)ccc1N1CCOCC1 408566301 NKWHQGQDICJBND-UHFFFAOYSA-N 485.367 5.375 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl 408591422 MEKOBNASIYFSSF-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(COc2cccc3ccccc23)n1C 408595210 LFQBNYCMYPATQT-UHFFFAOYSA-N 452.967 5.240 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3)cc2)cc1 408642347 OCOXQIFLHOEZLR-MRXNPFEDSA-N 455.341 6.086 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2cccc3ccccc23)ccc1Br 408643324 AFJHYWFQBQEFIK-UHFFFAOYSA-N 483.362 5.201 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3C)n2)c1 408698201 MCWVMMOIUCWEQH-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(Cl)cc1C(F)(F)F 408702612 MUWPUEHFSAEYAB-UHFFFAOYSA-N 460.905 5.094 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 408719868 GUMPORYJNJNJEW-QKENHZOPSA-N 461.561 5.711 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 408928804 KCGZYRHBWCNRPO-VBEHJTROSA-N 463.759 5.373 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccc(OCc3ccccc3Cl)cc1)N2 408992688 AYGRIVQDFBTXLE-MYYWXDOXSA-N 459.973 6.914 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccccc1F 409022818 GEWPBUQSNCLOJJ-VCHYOVAHSA-N 480.355 5.621 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccccc1Cl 409108183 SEPZRPVEEQPYCY-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3c(CC)cccc23)C1=O 409126259 BCCOPHBTZJMHFX-CEZZIEKDSA-N 467.635 5.441 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nnc(COc3ccccc3C)o2)cc1C 409157863 WBOUAUSGVRSDGS-UHFFFAOYSA-N 462.369 5.067 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1OC 409184407 XVNCXTZTIDCTPA-ZGFXFUDXSA-N 488.993 5.509 0 40 JKAB COc1ccc(-c2s/c(=N\C(=O)c3ccccc3OC)n(C)c2-c2ccc(OC)cc2)cc1 409205949 RVIXHMIMEICGKZ-RQZHXJHFSA-N 460.555 5.188 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2cccc3ccccc23)C1=O 409211084 KOMFNVASMWPAOP-OYKKKHCWSA-N 475.566 5.654 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1 409222808 CZMIOPUYXMMBGE-QQXSKIMKSA-N 466.562 5.917 0 40 JKAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409328876 BSOWECULSIZWPX-UHFFFAOYSA-N 454.596 5.048 0 40 JKAB Cc1ccc(-c2n[nH]c(O)c2C(c2ccc(C)cc2)c2c(-c3ccc(C)cc3)n[nH]c2O)cc1 409371953 KDGQTCRTRTYBIH-UHFFFAOYSA-N 450.542 5.983 0 40 JKAB CCCCc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409390848 WAOXERYUWLZSSA-UHFFFAOYSA-N 488.650 5.009 0 40 JKAB COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCc1cccc2ccccc12 409392390 LYJKNWSAANXCGY-NTFVMDSBSA-N 492.600 5.815 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1 504814529 UUEAHEMXORQZEQ-UHFFFAOYSA-N 482.971 6.145 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCn4ccc(C)n4)cc3)CC2)c1 585273001 MLOJBHJEKSLEHD-MHZLTWQESA-N 484.040 5.028 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2nccs2)Cc2cc(-c3ccncc3)ccc21 643563568 CRZXLZXZZRGZNG-UHFFFAOYSA-N 464.635 5.151 0 40 JKAB O=C1CN(Cc2ccccc2F)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1 643565704 HXNNOCBTFCWHOH-UHFFFAOYSA-N 470.928 5.121 0 40 JKAB CCN1CCCCCN(C(=O)CCc2nc(C(C)C)no2)[C@@H](CC(C)C)COc2ccccc2C1=O 643583140 IZHFMMVQDPQNGC-QFIPXVFZSA-N 498.668 5.094 0 40 JKAB CO[C@H](C(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC(C)C)cc1)CN2Cc1ccccc1)c1ccccc1 2037834634 XKDFJWLJCKTMJO-VTMRUAGOSA-N 498.667 5.678 0 40 JKAB CCCCOc1ccc2c(c1)[C@H]1O[C@@H](CCc3cccc(OC)c3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 2037872716 CPVLMCPPENLKTG-JAYJDBRPSA-N 468.590 5.825 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@H](O)C[C@@]12C 2061000764 SHCBCKBYTHZQGZ-JQFMPIGUSA-N 476.742 5.471 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2cccc(C)c2C)c1C 872049 GNEGAMIJDYTPOP-UHFFFAOYSA-N 491.396 6.271 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccc(OC)cc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 884061 VOLWLZVNHXOCOF-UHFFFAOYSA-N 487.625 5.643 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1 920527 PHCSSTPEROTJLK-UHFFFAOYSA-N 477.464 5.021 0 40 JKAB COC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1 922441 KZUTWPXWRZNRST-XMMPIXPASA-N 496.654 5.362 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cc(C)c(C)cc3C)cc12 950298 VPEVJCGYAZCQBZ-UHFFFAOYSA-N 481.614 6.171 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCc3ccc(C)cc3)cc2)n2ncnc2N1 956231 JWZISZVGQXDUQN-RUZDIDTESA-N 451.530 5.093 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccccc2)c1 976871 LFIZAZWGLPFHJP-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCCc3ccc(Cl)cc3Cl)cc2)s1 1098003 MYRLIHOAXBVPJJ-UHFFFAOYSA-N 499.445 5.170 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2ccc(Cl)cc2)o1 1104849 KIHHRJSPVMQUBQ-UHFFFAOYSA-N 450.844 5.708 0 40 JKAB O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(Br)cc1 1217772 HPZMAURNFSAYHP-PTNGSMBKSA-N 467.435 5.131 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccccc1OC)Cc1cc2ccc(OC)cc2[nH]c1=O 1222721 QCIKLNDUQKGBLP-UHFFFAOYSA-N 487.625 5.507 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccc(C)cc2)cc1 1331628 WOCUBUDCCVEALA-GDLZYMKVSA-N 498.648 5.694 0 40 JKAB COc1ccc(NC(=O)[C@@H]([C@H]2CC=CCC2)N(Cc2cccnc2)C(=O)Cc2ccccc2)c(OC)c1 1405515 FPFYJZORCNIYBO-PWUYWRBVSA-N 499.611 5.034 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1 1439268 UZVMDLFJVMGDKR-QGZVFWFLSA-N 455.341 5.564 0 40 JKAB FC(F)(F)c1ccc2c(c1)N=C(NNC1=Nc3cc(C(F)(F)F)ccc3SC1)CS2 1610123 PGTSEEQGOFBEKO-UHFFFAOYSA-N 462.444 5.790 0 40 JKAB Cc1ccc2c(c1)[nH]c(=S)n2/C=C(/c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1 1637353 QIDIVFYDKLJRMW-XKZIYDEJSA-N 489.449 6.885 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1)Nc1nc(-c2ccc(Br)cc2)cs1 1773658 TUCGNYXUKOXRHS-UHFFFAOYSA-N 451.773 6.024 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)c1ccccc1Br 1775205 CZUCBHMZIJCUNR-UHFFFAOYSA-N 471.690 6.220 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2C2CCCCC2)C2(CCCCC2)Cc2ccccc2-3)cc1 1781756 PUOJIWDDXQJHAF-UHFFFAOYSA-N 484.709 7.774 0 40 JKAB CC(C)[C@@H]1Cc2c(sc3nc(SCCc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 1819563 HOBPRGXBCLWGBZ-NRFANRHFSA-N 462.640 5.879 0 40 JKAB O=C(COc1ccccc1Cl)Oc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 1916531 NXEVLNSYNYLJOC-UHFFFAOYSA-N 450.705 5.884 0 40 JKAB COC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)sc2c1CC[C@H](C(C)(C)C)C2 1916554 LIGCJTYZFBMZGM-CABCVRRESA-N 464.027 6.054 0 40 JKAB CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 2094149 NZULIRHBGNXAAE-XMMPIXPASA-N 485.536 5.769 0 40 JKAB biogenic CCCCCSc1nnc2c(n1)O[C@H](c1ccccc1OCCC)N(C(C)=O)c1ccccc1-2 2103835 ZJVWXJJTVHQEEP-RUZDIDTESA-N 478.618 6.054 0 40 JKAB CCOc1cc2c3c(c1)-c1c(sn(-c4cc(Cl)ccc4OC)c1=S)C(C)(C)N3C(=O)C2=O 2191036 QTCWBXXKRJSSLV-UHFFFAOYSA-N 487.002 5.774 0 40 JKAB CC1(C)Cc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c(=O)n3Cc2ccc(Cl)cc2)CO1 2226573 VDAWESZKRRTGBX-UHFFFAOYSA-N 487.408 5.420 0 40 JKAB Cc1ccc(CN2CCN(c3cc(C(C)(C)C)nc4c(-c5ccc(Cl)cc5)cnn34)CC2)c(C)c1 2350196 POWLKGZIEJENKL-UHFFFAOYSA-N 488.079 6.286 0 40 JKAB CSc1nc(SCC(=O)N2CCCC2)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 2401700 PUPKIZWFCURUIG-UHFFFAOYSA-N 472.705 5.363 0 40 JKAB Nc1c(Br)cc2oc(-c3cccc4c(Br)cccc34)nc2c1Br 2422047 ZGBPOCAZTTZGFS-UHFFFAOYSA-N 496.984 6.518 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 2504466 FLIDYGNKBVLJOW-UHFFFAOYSA-N 462.164 5.682 0 40 JKAB CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](Oc1cc(C)c2ccccc2n1)c1ccnc2ccc(OC)cc12 2504730 XNLQXNDAUCSSKU-UATBPKRCSA-N 467.613 6.341 0 40 JKAB biogenic Cc1cc2oc(=O)c(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2cc1Cl 2576878 ISDLJKXDADIALR-UHFFFAOYSA-N 450.148 8.049 0 40 JKAB biogenic Cc1c(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)c(=O)n(-c2ccccc2)n1C 2595324 LSSWCHKFTCSSQO-UHFFFAOYSA-N 471.400 5.441 0 40 JKAB O=C(Nc1ccc(Cl)cc1F)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2751755 HFYHSFNLNHHJGV-UHFFFAOYSA-N 455.714 6.709 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 2759614 VOHSMKCPQCVCFX-RTBURBONSA-N 469.603 5.803 0 40 JKAB Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc3ccccc3c2)C(Cl)(Cl)Cl)c1 3142226 GKZMLFBGXTXFBR-IBGZPJMESA-N 466.821 5.561 0 40 JKAB COc1ccc2c(c1)c(CC(=O)N1CCc3ccccc3C1)c(C)n2C(=O)c1ccc(Cl)cc1 3231516 YUQDETTZAWZLKM-UHFFFAOYSA-N 472.972 5.428 0 40 JKAB O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccccc1OC(F)F 3282297 DVKULAXCHIKHDR-UHFFFAOYSA-N 460.483 5.422 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncnc3sccc23)sc2c1CC[C@@H](C)C2 3296745 QKALVXRFMRMKQZ-NEPJUHHUSA-N 461.634 5.174 0 40 JKAB Cc1ccc(C(=O)[C@@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)c2ccco2)cc1 4125101 FVJCTUJDQHORGG-IEXUWNMDSA-N 465.299 5.125 0 40 JKAB CCOc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)cc1 6089903 ASBNPYKEZGIOIY-UHFFFAOYSA-N 465.578 6.864 0 40 JKAB CCCC(=O)N1c2cc([C@]3(C)CC(C)(C)N(C(=O)CCC)c4ccccc43)ccc2C(C)=CC1(C)C 6471571 ADTCAAGHJPFIMI-YTTGMZPUSA-N 486.700 7.637 0 40 JKAB COc1cccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)c(Cl)ccc23)c1 8383470 FLJAGMRCQSYANW-UHFFFAOYSA-N 459.929 6.220 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)n1C1CCCCC1 8724468 LANXYWUGTHSXSN-ROUUACIJSA-N 482.625 5.956 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)Nc1ccccc1-c1ccccc1 8748610 HSKHPJRQXSAARI-FPOVZHCZSA-N 485.609 5.362 0 40 JKAB Cc1cc(C)c(NC(=O)CN(C)Cc2nc(-c3cc(C)n(Cc4ccco4)c3C)cs2)c(C)c1 8749115 PBORODKTBCEABG-UHFFFAOYSA-N 476.646 5.866 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2ncccn2)cc1 8773165 WCHHFXYQRVUSIC-XMMPIXPASA-N 454.555 5.108 0 40 JKAB Cn1c(-c2ccccc2)cnc1Sc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl 8816200 IOPPZSYWKIPHTO-UHFFFAOYSA-N 453.011 5.374 0 40 JKAB CC(C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 8833287 IMTJXMJBDRXSPS-VMPITWQZSA-N 475.397 6.609 0 40 JKAB Cn1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cnc1Sc1ncc(C(F)(F)F)cc1Cl 8855325 WHGQJWYULNFCDN-UHFFFAOYSA-N 496.820 5.789 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)c1Cl 8901435 FQWJJDYUJWANAE-MRVPVSSYSA-N 475.825 5.566 0 40 JKAB CN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2Cl)CC1 8902282 YGNQWQBEKRJIOP-WEVVVXLNSA-N 490.818 6.311 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cc5ccccc5cc4OC)cc3n2)cc1 8920686 OABJGNQSLBQCRS-UHFFFAOYSA-N 484.987 6.831 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4C)CC3)cc2)c(C)c1 9062944 JIERMAQKYOANIX-UHFFFAOYSA-N 491.657 5.263 0 40 JKAB COc1ccccc1CCN1C(=O)N(C2CCCCC2)[C@H](N(O)C(=O)NC2CCCCC2)C1(C)C 9144965 YKYDWISOQUUKJV-XMMPIXPASA-N 486.657 5.146 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@H]2CCCO2)ccc1OCC(C)C 9192544 CLMRYGOUBUZFDX-HOYKHHGWSA-N 497.975 5.214 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(COc3ccccc3Cl)n2C)c2ccccc2)c1 9245809 HAMIFPZXCWQVFQ-DEOSSOPVSA-N 493.032 6.136 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)cc1 9308021 AZLHUOIUNOWSKK-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB CCS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1 9346995 HZYMSMXEZQELKL-UHFFFAOYSA-N 464.568 5.648 0 40 JKAB CS(=O)(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1cccs1 9460746 KXJRAWNZHGKJQB-LJQANCHMSA-N 484.002 5.021 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3[C@@H]([C@]4(CC)CCC(CC)=CO4)N(c4ccccc4)O[C@H]3C2=O)cc1 9463082 QJZAAVNLNNRBFQ-JMDODURXSA-N 490.600 5.407 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C(=O)N(C)C)c3ccccc3)nnc2-c2ccc(OC)cc2)cc1 9465920 NVMSVBBXUPEGFB-XMMPIXPASA-N 488.613 5.263 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1 9517710 DNWQKNYXLUOZMO-UHFFFAOYSA-N 463.872 5.219 0 40 JKAB C[C@@H]1CN(C(=O)Cn2cc(SCc3ccc(Br)cc3)c3ccccc32)C[C@@H](C)O1 9519547 OHSOUPJBLUQLSH-IAGOWNOFSA-N 473.436 5.332 0 40 JKAB Cc1nn(C)c(C)c1NC(=O)CSc1ncc(-c2ccccc2)n1-c1ccc(C(C)C)cc1 9586574 VQHBXERBKTZXQN-UHFFFAOYSA-N 459.619 5.744 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cccc(C(F)(F)F)c2)SCC3)c(C)c1 9602828 OEMNMVFDINOKTN-UHFFFAOYSA-N 491.560 5.247 0 40 JKAB CCCN(C(=O)Nc1ccccc1Cl)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9607095 ZACFSONIULIEHW-UHFFFAOYSA-N 454.039 7.960 0 40 JKAB O=C(COC(=O)c1csc(Nc2ccccc2Cl)n1)c1ccc(Br)cc1 9805765 ZGFPBURBAQOFNY-UHFFFAOYSA-N 451.729 5.342 0 40 JKAB O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)Nc1cccc(Cl)c1N1CCOCC1 9907091 GEBCKBPISCSCPL-UHFFFAOYSA-N 482.820 5.788 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@@H](C)C(=O)Nc3cccc(C)c3C)n2)cc1 9908095 KCKUOWOHPPKGHI-NRFANRHFSA-N 481.604 6.032 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1C1CCCC1)C(=O)NC12CC3CC(CC(C3)C1)C2 10142075 JZDPOCHTYRYANV-KRGUIMPISA-N 451.636 5.077 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10332378 ZFTZINDRWQANFV-LJQANCHMSA-N 471.022 5.057 0 40 JKAB CCOc1c(Cl)cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1OC 11450604 IJNYWUTYGWXHGL-UHFFFAOYSA-N 457.939 5.008 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COc4c(F)c(F)c(F)c(F)c4F)cc3)sc2c1 11915216 PYTOMYKHYWOFJZ-UHFFFAOYSA-N 464.415 5.985 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2CCOc2cccc(C)c2C)CC1=O 12062070 DFPNMGRJJWBFQE-HXUWFJFHSA-N 490.003 5.915 0 40 JKAB O=C(Nc1cccc(Cl)c1OC[C@H]1CCCO1)c1cccc(OCCOc2ccccc2)c1 12137927 BCLVNXJYFOHIIK-JOCHJYFZSA-N 467.949 5.608 0 40 JKAB COc1ccc(CN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 12478419 XUMNZJLKQHOMIL-AREMUKBSSA-N 460.574 5.429 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)N(c1ccccc1)c1ccccc1 12496778 YQWJIXLHVOEQDR-UHFFFAOYSA-N 492.604 6.156 0 40 JKAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)ccc21 12534837 ZRGJJKVZNWTTPU-UHFFFAOYSA-N 489.000 5.005 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1cc2c(C(F)(F)F)cc(-c3cccs3)nc2s1 12575786 JPGNVACEDWOZEX-LBTNJELSSA-N 467.578 7.661 0 40 JKAB COc1ccc(Cc2nnc3n2N=C(c2ccc(-c4cc(Cl)cc(Cl)c4)o2)CS3)cc1 12645818 AFMNICNLHALJPY-UHFFFAOYSA-N 471.369 5.802 0 40 JKAB CCN(CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 12704565 RGKVJJWBAQJAKQ-UHFFFAOYSA-N 455.002 5.174 0 40 JKAB O=C(Nc1ccccc1Cl)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12710866 HCVAKVBMDUEDOU-UHFFFAOYSA-N 467.934 5.206 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccccc1C(F)(F)F 12844822 NIWADHDALBOLIS-LBPRGKRZSA-N 471.426 6.301 0 40 JKAB COc1ccccc1[C@H]1CN2C(=O)N(c3cccc(C)c3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12878698 IURMDQKRUCNFIA-PIKZIKFNSA-N 451.526 5.314 0 40 JKAB biogenic CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cccnc1SCc1c(C)noc1C 13018487 UEONLHNOVIIQQZ-UHFFFAOYSA-N 465.497 6.039 0 40 JKAB COc1ccccc1-c1nn(CN(C)Cc2ccc(C(C)(C)C)cc2)c(=S)n1-c1ccccc1 13073521 DHZPVGQNOQOBPT-UHFFFAOYSA-N 472.658 6.466 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2cccc(Cl)c2)c1 13096167 QCZTUPMDEGROMO-UHFFFAOYSA-N 469.946 5.119 0 40 JKAB Cc1ccc(-c2nc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)sc2C)cc1 13128994 XNWKRXPOJPLVEU-QHCPKHFHSA-N 455.583 5.407 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1OC 13134401 HQHZILXDLPWBQE-UHFFFAOYSA-N 474.623 5.081 0 40 JKAB CCc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2F)cc1 13135382 WPLJFRAPMOLGMY-KRWDZBQOSA-N 476.577 5.764 0 40 JKAB CCOc1cc(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc(OCC)c1OCC 13141738 SJYJLVGSNAPTLD-UHFFFAOYSA-N 490.767 5.638 0 40 JKAB O=C1N[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)/C(=C/c2ccc(Cl)cc2)S1 13149296 AWNKPGLMWJXQTI-PXKPWODBSA-N 459.958 6.035 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498127 JTMARLNOMBXUMA-RUZDIDTESA-N 450.579 5.571 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500932 RZJZRWSDBPWTMG-AREMUKBSSA-N 496.615 5.316 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2C)nnc1-c1cccs1 13503278 QYRCLTMTYJGJQJ-UHFFFAOYSA-N 483.644 5.380 0 40 JKAB COc1ccc([C@@H]2CCCN2C(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccc(F)cc23)cc1OC 14199844 XAALMSULSTVDKZ-VWLOTQADSA-N 490.550 6.427 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)/C=C/c4cc(Br)ccc4OC)ccc3o2)cc1 14278223 HOODUKVDIVENFZ-LFYBBSHMSA-N 479.330 5.926 0 40 JKAB CC1CCN(c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2Cl)CC1 14291077 UERTXOXWCUBOCO-UHFFFAOYSA-N 489.184 6.087 0 40 JKAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N2c4c3cccc4[C@@](C)(c3ccccc3)CC2(C)C)cc1C 14671857 SOHFUCQJKFNLRQ-IHLOFXLRSA-N 482.649 6.071 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cc3ccccc3o2)cc1 15018946 KIHYUFPYYYIIGB-UHFFFAOYSA-N 484.537 5.448 0 40 JKAB CC[C@@H](C(=O)c1ccc(Br)cc1)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC)C(=O)OC 15320972 ACMUTRQCLIARHL-QZTJIDSGSA-N 481.770 5.057 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(C)cc2)cc1 15355930 YIQMKUYOIOIWKC-UHFFFAOYSA-N 466.585 5.641 0 40 JKAB CC[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 15945453 FHTKIQIEDRTGJA-MPBGBICISA-N 457.393 6.714 0 40 JKAB COc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1Br 16226710 GGPZWKFHFIZGSK-UHFFFAOYSA-N 465.756 5.498 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)N2CCCCC2)cc1 16291876 GYDVBQMEGBLYKT-QJOMJCCJSA-N 493.401 5.801 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)c(C)c1 16713450 FBLDNUAFYKYUNZ-UHFFFAOYSA-N 478.639 5.878 0 40 JKAB Cc1ccc(C)c(NC(=O)Cn2nc(CNc3cccc(Cl)c3)n(-c3ccccc3)c2=S)c1 16769427 ZGGVUVQFPZOPEM-UHFFFAOYSA-N 478.021 5.924 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3cc(C)cc(C)c3)CC2=O)cc1 16903478 XPQGIVPTZCVPMS-ZCYQVOJMSA-N 483.612 5.176 0 40 JKAB CCc1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c3cc(Br)ccc3n2)cc1 17920581 UGSJXPQVPGUXCP-CALCHBBNSA-N 451.408 6.345 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 19810013 ZZAARSQUHRQAOH-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)C1(c2ccccc2)CCCC1 20153577 QHENWEJOOXEJAK-UHFFFAOYSA-N 454.979 5.417 0 40 JKAB Cc1ccc(CSCCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20235115 LKQJCPDGLNTOMA-UHFFFAOYSA-N 496.698 5.165 0 40 JKAB COc1cc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccccc2)CCCN5CCC4)cc(OC)c1 20237279 OJWBWKZLOVONIA-GCUVURNUSA-N 495.579 5.634 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cc4nn(-c5ccccc5)nc4cc3Cl)o2)cc1Cl 20610913 SLQIFKYNMKKUDU-UHFFFAOYSA-N 463.324 6.548 0 40 JKAB CC(C)c1nn2c(=O)cc(CSc3nc4ccc(NC(=O)c5ccco5)cc4s3)nc2s1 20983516 RRPVECNCZDNFSN-UHFFFAOYSA-N 483.600 5.022 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(SC)cc2)cc1 22278565 UJWYSTSTORTAOV-UHFFFAOYSA-N 484.643 5.258 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3cc(Cl)ccc3Cl)n2)cc1OC 22742738 XAAHIBJDYKKONF-UHFFFAOYSA-N 485.367 6.548 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccccc1SCc1cn2ccccc2n1 23882867 JYNLAROXVFDDGZ-UHFFFAOYSA-N 485.350 5.484 0 40 JKAB CCc1ccc(OCc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)n2Cc2ccccc2)cc1 23967901 KDEHDPNSFBOJKD-UHFFFAOYSA-N 497.624 5.076 0 40 JKAB CCc1cccc(CC)c1Nc1nnc(SC[C@H]2CSc3nnc(-c4ccncc4)n32)s1 24774276 JJTTVMKESUVPCK-QGZVFWFLSA-N 481.676 5.499 0 40 JKAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCCC[C@@H]12 25184812 DFQKDNHRHDLHSE-IRLDBZIGSA-N 458.787 5.427 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 26124581 MKCBPSAPKFFTMS-UHFFFAOYSA-N 497.769 7.201 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(COc4cccc(Cl)c4Cl)o3)sc2c1 27984812 TYAUUOFYEPAXNB-UHFFFAOYSA-N 497.381 5.431 0 40 JKAB CC(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)N2CCCCC2)cc1 28293387 SHHJKMGNNRVJGQ-HKBQPEDESA-N 477.652 6.982 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(Cl)c2)cc1 30853745 SEZIKLONPAELKB-UHFFFAOYSA-N 459.011 5.148 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1 32116478 UYMDDGQRJVTFLD-SFHVURJKSA-N 473.598 6.416 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)cc1Br 33783033 WJQNCCZHVUELNP-UHFFFAOYSA-N 482.831 5.228 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(C)n(-c4ccccc4Cl)c3C)C2=O)o1 34799414 AHNZRYOYOLBZRM-RGVLZGJSSA-N 470.934 5.364 0 40 JKAB Nc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1ccc(Oc2ccccc2)cc1 38486909 GEJDNQPWJOWCPS-UHFFFAOYSA-N 455.499 5.161 0 40 JKAB COc1ccc(C(=O)C[C@@H](c2ccc(Br)cc2)N2CCc3ccccc3C2)cc1 39379288 AHDUGTJEYFDTLI-DEOSSOPVSA-N 450.376 5.830 0 40 JKAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccc(C)cc1 44765809 AYOHDQKVUMQADV-PGRDOPGGSA-N 483.461 5.111 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 44839003 CIUWTCYZYYLKJO-UHFFFAOYSA-N 494.682 5.855 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3C(=O)c2ccc(Cl)cc2)cc1 48524574 GKNONCXJBYYMOR-XUZZJYLKSA-N 487.770 6.408 0 40 JKAB O=C(Nc1ccc(F)cc1)N1CCC(CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)CC1 49523798 VIGARUSBGDKLAA-UHFFFAOYSA-N 457.977 5.351 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1 51357605 MPRJZPVFAFZTJG-UHFFFAOYSA-N 487.478 5.334 0 40 JKAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N(C)CC(=O)Nc2ccc(Br)cc2C)c1 57293368 GZFLNTVBKHMKKA-XMMPIXPASA-N 496.405 5.016 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccsc3)c(-c3ccsc3)n2)c1 57742446 JTHXVJCYPBTRNT-UHFFFAOYSA-N 455.586 5.321 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)c1nc(C2CC2)no1 62613363 IGTFGCNUHLQMKI-OAHLLOKOSA-N 496.434 6.064 0 40 JKAB CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(C)c(Cl)c2)nc1O 64774709 DGOZXZWVMZKRQA-SFHVURJKSA-N 485.997 5.064 0 40 JKAB COc1cc(OC)cc(-c2noc(-c3cn(-c4ccc(Cl)cc4)c(=O)c4ccccc34)n2)c1 67245406 KWQVKXNATBDUPD-UHFFFAOYSA-N 459.889 5.378 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4ccc(Cl)cc4)[C@@]2(C)Oc2ccccc23)c(C)c1 100030838 ABQJQXWOJCFPBL-UMFSSWHCSA-N 478.017 5.756 0 40 JKAB O=C(Oc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1 100398204 CSIIJKOWRCATDR-MTNREXPMSA-N 494.374 6.286 0 40 JKAB CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]13 100576477 XFIWQQAILDPLJC-OWAVCOQESA-N 475.629 5.702 0 40 JKAB COc1ccccc1C(=O)Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2 100817168 PIZWQEBRNSTAGU-OAQYLSRUSA-N 457.921 5.248 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1-c1ccccc1 101189113 OLFUZTHNYIYNFX-UHFFFAOYSA-N 459.413 5.582 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccs4)[C@H]3C2=O)cc1 102727454 ZJEZDPAHFJVQDT-TZRRMPRUSA-N 462.571 5.368 0 40 JKAB COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)c(OC)c1 102912255 YCKZIYVRIPZFNG-XPWALMASSA-N 499.350 5.062 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=Cc5c(ccc6ccccc56)N4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)c(C)c1 104104240 UYDRRVYKOISVMA-ZXYZSCNASA-N 498.582 5.729 0 40 JKAB O=C1S/C(=C\c2ccccc2Sc2ccc(Cl)cc2)C(=O)N1Cc1ccc(Cl)cc1 106685889 PLWSSORPVDPYPB-BKUYFWCQSA-N 472.418 7.381 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)C2=O)cc1 106702548 RLXXLPMXHDGVMT-QFEZKATASA-N 456.542 6.374 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCc1ccccc1 107043312 XJUQXMINOMFQDC-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccccc1Cl 108060723 XGQITMNHJIIMDB-UHFFFAOYSA-N 455.798 5.732 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)c3nnc(-c4cccs4)o3)n2[C@H]2CCCC[C@H]2C)cc1 108954230 ACDJJPTZRIPBGW-MDZRGWNJSA-N 481.647 6.670 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5OC(C)(C)S[C@@H]5C[C@]4(C)[C@H]3CC[C@@]21C 118936298 OBBJOVIIFLSSJL-BAMKWQFSSA-N 460.812 8.954 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(C)cc2)cc1 216353763 IHNAZQCIDHECCN-SANMLTNESA-N 496.698 5.816 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222549482 ZQNFVFQDOOPQFY-MUUNZHRXSA-N 456.630 5.258 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1Cl 222685594 LLCMAALMZFZDLS-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 222692069 BFHCHRBCEALGGH-QHCPKHFHSA-N 493.475 6.002 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223029816 RDVXZRBGVQANMR-RUZDIDTESA-N 492.641 5.037 0 40 JKAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 223266865 RBWWDJVDQYSWEQ-HHHXNRCGSA-N 462.634 5.442 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 223417184 LPOZZBDVHYQCNS-FTJBHMTQSA-N 487.650 6.316 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 223421003 ADYBXGVIIFVZQN-GOSISDBHSA-N 479.448 5.829 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 223426756 ZWOKFUUAAVBYTI-QGZVFWFLSA-N 481.033 5.055 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 223481729 QNJMDWZSHCQPBJ-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)ccc1Cl 223510328 LLLOSXOKVGEDKD-BJKOFHAPSA-N 460.006 5.402 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 223541687 CEEYCOZYBRVDGH-HXUWFJFHSA-N 467.462 5.808 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 223647869 YXRSGPKZQDZKGH-FNZWTVRRSA-N 497.010 5.413 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)c1 223793548 XTGJSNWZOFXURT-JOCHJYFZSA-N 452.664 5.321 0 40 JKAB COc1ccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 224048957 JNMORKVDZWEVQG-KRWDZBQOSA-N 493.044 5.197 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224230808 SHKJWDNPXROCFC-HHHXNRCGSA-N 498.560 5.322 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1C 224279071 ZABCZJMCXLPNEB-IZZNHLLZSA-N 473.045 6.628 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)c1 224312038 QLLSUFWJLYXYEQ-FTJBHMTQSA-N 454.599 5.675 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 224323284 IVAOINHHGQJKFZ-HSZRJFAPSA-N 457.014 5.202 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 224445022 IAHUDDVJSNIYDZ-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2cccc(Cl)c2)cc1 224453006 LYSSZWCEURYSFV-JCMHNJIXSA-N 471.047 5.530 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1COc1ccc(Cl)c(C)c1 224545049 KPAZTHSTIVHNDG-UHFFFAOYSA-N 455.938 5.896 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224788790 NGNGFXLQVKWQJA-INIZCTEOSA-N 481.851 6.056 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C)c2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224832194 ZCXDOFSGMYGKMJ-UHFFFAOYSA-N 472.994 5.120 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)ccc1F 224909593 KHXFEQGHWXZMFD-BJKOFHAPSA-N 461.587 6.450 0 40 JKAB Cc1ccccc1CN(C(=O)CSc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225746559 JQTPKOYWWWHEOV-HHHXNRCGSA-N 474.670 5.499 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)COc2cccc(C(F)(F)F)c2)c1 225814532 CJZYCGNFESODPC-UHFFFAOYSA-N 451.828 6.177 0 40 JKAB CC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccccc3Cl)n2)CC1 225937379 APOVFZFOULFJLC-UHFFFAOYSA-N 468.026 5.645 0 40 JKAB CCOC(=O)c1cc(I)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 226327252 TXHBDJNQBQJDLY-UHFFFAOYSA-N 481.113 5.362 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1)S(C)(=O)=O 260834479 MKJXZJUQZJWGJZ-OAQYLSRUSA-N 476.642 5.331 0 40 JKAB O=C1c2cccc3c(N4CCCC4)ccc(c23)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 408531005 KAIOXLJSNURFAV-UHFFFAOYSA-N 476.620 6.708 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1 408556320 JPTMQZCKGCPXST-XMMPIXPASA-N 474.409 6.750 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(Cl)c2)c1C 408574122 CHVOFSGTHQMUMX-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 408576328 XGXOXZJCMPXTBF-BMRADRMJSA-N 464.550 6.016 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408687564 UQDHJBBBNZEXGB-SKDZVZGDSA-N 479.791 5.625 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2cc(C)ccc2C)c1 408696042 VLRADGVFPDVXLQ-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nc2-c2ccccc2)cc1C 408696693 DPRQZLXTQAOZHF-UHFFFAOYSA-N 487.559 6.258 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(C)c3C)nc2-c2ccc(Br)cc2)cc1 408698581 OFLIJYZPJZXDTN-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1ccc(Cl)cc1 408748717 BXEWFAARWSPWDC-UHFFFAOYSA-N 479.970 5.481 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O 408819076 WPMQRYVJGQWOEH-JGCZCCITSA-N 483.657 7.320 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 408907530 QFGGLLGAUDPHQK-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)C[C@H](NC(=O)c4ccccc4)c4ccccc4)cc3)sc2c1 408982520 YFRKBWGTAAAKSO-SANMLTNESA-N 491.616 6.772 0 40 JKAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NC1CCCCCC1 409019894 KTDGGODZKHXLEK-UHFFFAOYSA-N 469.434 5.023 0 40 JKAB CCc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 409025246 OMWHDEGEHJZQHF-UHFFFAOYSA-N 463.386 5.390 0 40 JKAB O=C1/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)NC(=S)N1C1CCCCC1 409079500 KNNPEGWMYFNOEY-NDENLUEZSA-N 495.859 6.616 0 40 JKAB Cc1ccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)cc1 409115220 JMRSQIVNINOPAG-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 409118226 SXPIEKLJJBOQAK-UHFFFAOYSA-N 466.603 5.351 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4c(C)cccc4C)C3=O)cc2)c1 409158060 XIROGVKALMTLTJ-BUVRLJJBSA-N 486.593 5.866 0 40 JKAB O=C(O)c1ccc(-c2ccc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)o2)cc1Cl 409209881 GPFMJVHHWYUEDS-VCHYOVAHSA-N 460.294 6.193 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 409213777 UODFTYPDJZOYIG-YSUUHWHMSA-N 482.989 5.721 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)N2CCC(Cc3ccccc3)CC2)cc1)c1ccccc1 409229692 SXZQPLLHYQHNAC-HSZRJFAPSA-N 490.669 5.140 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 409233694 WCPGKIWVHIBQIM-ZVHZXABRSA-N 455.945 5.744 0 40 JKAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(Br)c(C)c4)n3C)oc12 409365740 OCGUEAKSOIFJQD-UHFFFAOYSA-N 487.379 5.039 0 40 JKAB CCCCc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(CC)cc2)O3)cc1 585267127 JMYWJTPECKBUBJ-JGCGQSQUSA-N 499.651 6.255 0 40 JKAB CC(C)[C@@H]1C[C@H](c2cccc(Cl)c2)CO[C@H]1c1cccc(OCC(=O)N2CCCCCC2)c1 585293386 WETPAXGULMQPOV-WSHBGFIESA-N 470.053 6.639 0 40 JKAB CN1CCCCN(C(=O)c2ccccc2Br)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562403 RTRCZXKNBFJDDE-GGAORHGYSA-N 485.422 5.147 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(C(=O)c2cccc(Br)c2)Cc2ccccc21 643588879 KUQXLOJVVITMSC-UHFFFAOYSA-N 471.439 6.045 0 40 JKAB Cc1ccc(S(=O)(=O)C2=NNc3c(-c4cccc(Cl)c4)c(C)nn3[C@H]2c2ccccc2)cc1 1548338202 FFPSHJHMHCOEDQ-QHCPKHFHSA-N 476.989 5.623 0 40 JKAB O=C(N1CCC[C@H]1c1ccnc(-c2ccc(Cl)cc2)n1)C1(Cc2ccccc2)CCOCC1 2037845406 CISFBYZWTKLTCE-DEOSSOPVSA-N 461.993 5.500 0 40 JKAB O=C(NCCc1ccccc1)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 670483 CCGACNBZFRBWSG-UHFFFAOYSA-N 479.289 5.694 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(F)cc1)N2 673783 LJBLJXHLMIMHFF-RDJZCZTQSA-N 473.257 6.242 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)c1 674172 PLAIKYCAYFQCBC-UHFFFAOYSA-N 460.555 5.275 0 40 JKAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 813266 WPZHECRWVBDBQF-UHFFFAOYSA-N 499.803 5.746 0 40 JKAB CCC(=O)N(CC[C@H](c1ccc(OC)cc1)[C@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 856803 SCOIJSFLELDNJM-JYFHCDHNSA-N 453.623 5.822 0 40 JKAB biogenic COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3ccc(F)cc23)c1 922158 HIVTZWHTRMKBDR-UHFFFAOYSA-N 467.497 5.323 0 40 JKAB COc1ccc(CN(C(=O)CSc2nnc(-c3cc(C)cc(C)c3)o2)c2ccccc2)cc1OC 929483 GDTGVWCXTWKGMM-UHFFFAOYSA-N 489.597 5.696 0 40 JKAB COc1ccc2cc([C@H]3CC(c4ccc(Cl)cc4)=NN3C(=O)c3ccco3)c(Cl)nc2c1 1247144 FJQVOUJSZJJOKO-OAQYLSRUSA-N 466.324 6.135 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2cccc(C)c2)cc1 1256399 PELMWWAWYOFSDP-IZZDOVSWSA-N 455.341 6.215 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2cccs2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 1353978 OYPDZGLULJYFSW-AREMUKBSSA-N 490.650 5.447 0 40 JKAB CC(C)C(=O)N1CCc2cc(-c3csc(NC(=O)c4ccc(Br)cc4)n3)ccc21 1365775 OVXAUUUAKJQDEB-UHFFFAOYSA-N 470.392 5.370 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2ccccc2Cl)s1 1365981 JNNIYHMWUONPEW-SFHVURJKSA-N 458.933 5.795 0 40 JKAB O=c1c(Oc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)oc2cc(OCc3ccccc3)ccc12 1770899 SAICNNQGOSMMDY-UHFFFAOYSA-N 488.461 7.850 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 1785714 QRKORHACXCRHIT-UHFFFAOYSA-N 480.351 5.066 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)cc(Cl)c1OCc1ccc(Br)cc1 2093781 XCESNRATSLQMDI-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(C)c2)c1 2128402 CXFJJPGVWPNBGI-UHFFFAOYSA-N 477.033 6.552 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C)c(C)c3)nc2c1 2145579 KBDMIVNMLGHFFC-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB COc1ccc2c(-c3cc4ccc(OCc5ccc(Cl)cc5)cc4oc3=O)cc(=O)oc2c1 2199886 HQOLPSCQOXNIPV-UHFFFAOYSA-N 460.869 5.807 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccc(C)c(C)c3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 2200804 DZQSYDNQUKBOOI-UHFFFAOYSA-N 473.620 7.589 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(Cl)cc2)c(C)c1 2205156 DNEXEEGBHWWZEB-UHFFFAOYSA-N 493.032 6.156 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 2217812 WWWFDLWILAOKSC-QHCPKHFHSA-N 484.533 5.560 0 40 JKAB CCOC(CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C)(C)OC3)OCC 2238511 RLPNWSZKHAJOIK-UHFFFAOYSA-N 474.648 5.098 0 40 JKAB C[C@H]1C[C@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)c2ccccc2N1C(=O)c1ccc(F)cc1 2254909 IGRQUOCCXFOJLT-MMTVBGGISA-N 482.530 6.792 0 40 JKAB Cc1cccc(-n2c(SCc3ccccc3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)c1 2255097 DPVGQYRPDRFHIE-UHFFFAOYSA-N 464.634 6.868 0 40 JKAB CCCSc1nc2c(c(=O)n1-c1cccc(Br)c1)C1(CCCCC1)Cc1ccccc1-2 2289509 FEKDQMFMWAPANR-UHFFFAOYSA-N 495.486 6.922 0 40 JKAB biogenic Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccc(C)cc2)cc1 2364089 KBCRXATXOVGPRJ-UHFFFAOYSA-N 472.614 5.811 0 40 JKAB CCCNC(=O)c1c(N)n(-c2ccc3c(c2)c2ccccc2n3CC)c2nc3ccccc3nc12 2371626 LKZPKZHJDRRTTN-UHFFFAOYSA-N 462.557 5.424 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Cl)cc2)cc1OC 2399743 DXVZHVJMPQUABK-XMMPIXPASA-N 475.928 5.252 0 40 JKAB Clc1ccc(-n2c(SCc3cccc(Br)c3)nnc2-c2ccccc2Cl)cc1 2442192 HLXXLTCCTSGYLL-UHFFFAOYSA-N 491.241 7.296 0 40 JKAB Cc1sc2nc(SCc3ccc(Cl)c(Cl)c3)n(Cc3ccco3)c(=O)c2c1C 2447811 DEUHOVCMGRNFAU-UHFFFAOYSA-N 451.400 6.315 0 40 JKAB O=C(N[C@@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 2688105 YDMPCDLGFWNZBS-CQSZACIVSA-N 456.982 5.641 0 40 JKAB CCCCSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Br)cc1 2721653 VYXUMTINGRXXRA-UHFFFAOYSA-N 452.395 5.829 0 40 JKAB COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2752275 HGCQMSOZFHGEPZ-UHFFFAOYSA-N 457.338 6.309 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccccc1C(C)(C)C 2799163 KSBYSLWSIAGHGL-OAHLLOKOSA-N 459.537 6.579 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccccc1Cc1ccccc1 2799360 YUBMKGDOOUTSDJ-SFHVURJKSA-N 493.554 6.873 0 40 JKAB COC(=O)c1sc2ncn3nc(-c4ccc(COc5c(C)cccc5C)cc4)nc3c2c1C 2804541 VVBWQNNINBISII-UHFFFAOYSA-N 458.543 5.297 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4)cc3N2)cc1OC 3011037 VSUMWZAIVMTQNV-KXBFYZLASA-N 480.874 5.466 0 40 JKAB Cc1ccc(C(=O)N(c2ccc(C)cc2)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 3079305 ARAVBPDZTNYQQF-UHFFFAOYSA-N 453.394 7.712 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccc(Br)cc3)nc3ccccc3c2=O)c1C 3221146 AMOXEBFEOADVLT-UHFFFAOYSA-N 479.399 5.740 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2Br)c2ccccc2)c1 3224454 XEZKAYJCVWUMNA-NRFANRHFSA-N 452.304 5.189 0 40 JKAB COc1ccc(C)cc1Nc1nnc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)s1 3286150 DAPMJXSWYKABSZ-UHFFFAOYSA-N 489.932 5.397 0 40 JKAB Cc1ccc(Cl)c(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c1Cl 3386041 JAPVMYRQHXVAMW-UHFFFAOYSA-N 487.387 6.419 0 40 JKAB COc1ccc(-n2c(SCC(=O)N(C(C)C)C(C)C)nnc2-c2ccccc2)cc1Cl 3497140 JNBFWQCBJDIIOB-UHFFFAOYSA-N 459.015 5.334 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5[C@H](O)C[C@]43C)[C@@H]2C1 4349905 KLHSKTMVSOWVLD-VJULUPBDSA-N 472.710 6.204 0 40 JKAB biogenic,in-vitro COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1 5944728 QGOKPHRGRJAJNU-UHFFFAOYSA-N 477.611 5.886 0 40 JKAB CCc1ccc(NC(=S)N(CCCN(CC)CC)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 6134835 BORUJJFCBWSLOA-UHFFFAOYSA-N 480.678 5.030 0 40 JKAB CC(C)(C)c1ccc(-c2nc3nc4ccccc4nc3n2-c2ccc(OC(F)(F)F)cc2)cc1 6148248 OJFDOBNDUBXFDD-UHFFFAOYSA-N 462.475 6.832 0 40 JKAB Cc1ccccc1OC[C@@H](O)CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31 8453894 ISIWOFICMJUWIO-CUBQBAPOSA-N 458.646 6.130 0 40 JKAB CCCOc1ccc(CO[C@H]2[C@@H]([C@H]3COC4(CCCCC4)O3)O[C@@H]3OC4(CCCCC4)O[C@H]23)cc1 8833987 ZFKJNPPBFIGDKY-WSGIOKLISA-N 488.621 5.237 0 40 JKAB biogenic Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1 8900534 RYSWRVOORZYILO-UHFFFAOYSA-N 478.939 7.048 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1 9064635 WOLFIAYLVIHOBH-UHFFFAOYSA-N 469.404 5.772 0 40 JKAB COc1cccc(CSc2nc(-c3ccc(C)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116381 CCMXFDPOWLUMEO-UHFFFAOYSA-N 471.582 5.645 0 40 JKAB O=C(CSc1nccn1-c1ccc(Br)cc1)Nc1ncc(C(F)(F)F)cc1Cl 9156202 FKQQQBFPHNCWPV-UHFFFAOYSA-N 491.720 5.433 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9210437 QLMCTJYHJOFIHO-RDPSFJRHSA-N 450.947 6.033 0 40 JKAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 9218976 JCRLCFAPNGAHAN-LJQANCHMSA-N 471.582 5.334 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)NCCC(=O)Nc1ccccc1Cl)CC2 9303273 HBDOCPILPWURPL-AREMUKBSSA-N 493.991 5.043 0 40 JKAB C[C@@H](c1nnc(SCc2nnc(-c3ccco3)o2)n1-c1ccc(Cl)cc1)N1CCCCC1 9349384 FNYYENAPSWMDFJ-HNNXBMFYSA-N 470.986 5.403 0 40 JKAB CCCCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)c1 9409003 MKOHUVIYFQUPLP-AREMUKBSSA-N 457.530 5.690 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(Cl)c3s2)cc1 9427430 HCVLOIQUFDGYEY-UHFFFAOYSA-N 466.028 5.321 0 40 JKAB COc1cccc(-c2nc3c(c(SCC(=O)Nc4ccc(Cl)cc4)n2)COC(C)(C)C3)c1 9488138 YZZJLJYSMDZZFM-UHFFFAOYSA-N 469.994 5.388 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12)c1cccc(C(F)(F)F)c1 9518522 LOZFKYBIRRXHRA-UHFFFAOYSA-N 482.414 5.727 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=S)Nc2ccc(OC(F)F)cc2)ccc1C 9540585 MTLTUFMCMKPVTC-UHFFFAOYSA-N 493.557 5.215 0 40 JKAB CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)c1ccc(C)cc1 9582807 CCHBKYQXLVSBAJ-UHFFFAOYSA-N 456.999 5.115 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNC[C@@H]1CCCO1 9601963 GIZJJZDVTCIDDL-FTJBHMTQSA-N 454.614 5.722 0 40 JKAB Cc1sc2nc(-c3cccc(NC(=O)CN4CCC[C@H]4c4cccs4)c3)[nH]c(=O)c2c1C 9645041 MKXNCQIDMWFGLA-SFHVURJKSA-N 464.616 5.106 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1 9711837 NIAYUSIIHGHKEX-SFHVURJKSA-N 492.655 5.268 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C(=O)N(C)C)c2ccccc2)n1CCc1ccccc1 9742816 IMVGPFHGCIXMLT-XMMPIXPASA-N 472.614 5.118 0 40 JKAB O=c1c2cc(-c3ccccc3)sc2ncn1Cc1cc(F)cc2c1O[C@@H](c1ccsc1)OC2 9813667 FPAZZWCNVRNBLM-VWLOTQADSA-N 476.554 5.982 0 40 JKAB Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)co2)n1 9829262 MZJNIHGKWVRUAV-UHFFFAOYSA-N 490.381 5.287 0 40 JKAB O=C(Nc1ccc(F)c(F)c1)c1oc2ccccc2c1NC(=O)C1c2ccccc2Oc2ccccc21 10246272 CZUQUAJOJVTODB-UHFFFAOYSA-N 496.469 6.840 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(Cl)c(Cl)c4)cc3C[C@H]2C)cc1 10326783 LWZLFNMERZBCRQ-OAHLLOKOSA-N 475.397 5.694 0 40 JKAB COc1ccc([C@@H](CC(=O)NCCc2ccccc2)Sc2nnc(-c3ccccc3)[nH]2)cc1 10381810 MBQWGXJUBVNSAR-HSZRJFAPSA-N 458.587 5.063 0 40 JKAB CCn1c(S[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)nc2scc(-c3cccs3)c2c1=O 11150337 NKHWQMYJLXJCBJ-SOUVJXGZSA-N 461.678 5.192 0 40 JKAB O=C(O)/C=C\c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccccc1 11726196 ZJLFOOWTDISDIO-BENRWUELSA-N 460.382 6.400 0 40 JKAB Cc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1cccc(Cl)c1 12311465 WAZQGRZHQPNOBO-UHFFFAOYSA-N 493.412 5.899 0 40 JKAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccc2Cl)cc1 12411891 MMGFZFDENMNUJC-HSZRJFAPSA-N 494.016 5.270 0 40 JKAB CCCN1c2ccc(S(=O)(=O)N(CC)CC)cc2N(Cc2ccc(Cl)cc2)[C@H]1CC 12532103 WXYMBAILDPSRSH-QHCPKHFHSA-N 450.048 5.343 0 40 JKAB O=C(CSc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1 12548708 URFYNNVYUPSCGW-UHFFFAOYSA-N 482.627 5.384 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc(C(F)(F)F)c1 12564050 MVRHKTDRWUWHSU-ROUUACIJSA-N 488.432 5.979 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(-n2nncc2-c2cccs2)cc1 12600262 IFDWXMFPWQYLEM-UHFFFAOYSA-N 462.538 5.791 0 40 JKAB Cc1nn(C)c(Nc2ccccc2)c1C(c1cccc(F)c1)c1c(C)nn(C)c1Nc1ccccc1 12623940 NRRJYRINVSTLCP-UHFFFAOYSA-N 480.591 6.577 0 40 JKAB CCC(=O)N(CC[C@]1(c2ccccc2OC)CCO[C@H](C(C)C)C1)Cc1ccc(OC(C)C)cc1 12661650 YXXOGRSJPNKHOX-JDXGNMNLSA-N 481.677 6.384 0 40 JKAB biogenic COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc4nc(C)oc4c3)[C@H]2c2ccccc2OC)cc1 12739176 QKPWCZZJZKQMLU-WXVAWEFUSA-N 485.540 5.276 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccccc1Br)CC2 12978577 CCTPJXQDMHOGPJ-RUZDIDTESA-N 481.390 5.053 0 40 JKAB CCOc1cccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccc(OC)c2OC)c1 13026034 ZYUUJWUQPHRQPL-RUZDIDTESA-N 492.572 5.142 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N(C)Cc4ccc(Cl)c(Cl)c4)c23)C1 13040954 OHQZFGAERJIBFR-OAHLLOKOSA-N 491.488 5.592 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)COc1ccc(Cl)cc1C)CC2 13042209 XLIHSQJYHIEEKR-DEOSSOPVSA-N 457.979 5.280 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 13095585 IABGYLZTDOXJBI-HWWKNPRSSA-N 476.686 6.630 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2ncnc3sc(C)c(C)c23)cc1 13115982 QFGHTAJHNSTZMH-UHFFFAOYSA-N 478.599 5.300 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CCC(=O)c3ccc(Cl)cc3)cc2)cc1 13130083 UPSDKDRGLSMDIC-UHFFFAOYSA-N 450.922 5.593 0 40 JKAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(N[C@H](C)c3ccc4ccccc4c3)c2c1C 13148180 VJHRZXOREYCAGV-LJQANCHMSA-N 488.657 6.489 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1OC)Cc1cc2cc(C)ccc2[nH]c1=O 13495358 JKSNXILSDXKSKP-XMMPIXPASA-N 488.636 5.130 0 40 JKAB Cc1cccc(C(=O)N2CCc3cc(-c4csc(NC(=O)CN(C)C5CCCCC5)n4)ccc32)c1 13565011 TWOYUPFEDISIHO-UHFFFAOYSA-N 488.657 5.524 0 40 JKAB Cc1cc(NC(=O)c2cc(Br)ccc2Cl)cc(-c2nc3ccccc3o2)c1O 13624581 XWJTVPRVJIPPBU-UHFFFAOYSA-N 457.711 6.177 0 40 JKAB COCCCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccccc1Cl 14077359 UYGHIUURISBMFM-INIZCTEOSA-N 475.014 5.146 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cc1Cl 14271154 OVBVTSCWBWHDLP-UHFFFAOYSA-N 468.587 5.545 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4ccccc4c3)c2C(N)=O)C1 14271576 SBWIXQYBCZNAOK-KRWDZBQOSA-N 465.644 5.278 0 40 JKAB Cc1cccc(-c2nc3cc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)ccc3o2)c1 14278182 WKUWJWNWYWEIKH-UHFFFAOYSA-N 489.786 7.398 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)cc12 14361494 MYJFNVHRHZWPNX-UHFFFAOYSA-N 469.006 5.991 0 40 JKAB CCOCc1c(C(=O)O[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)oc2ccccc12 16044034 MXBMMKKQNJUOBF-QHCPKHFHSA-N 498.362 6.813 0 40 JKAB Clc1ccc([C@H]2[C@H](c3ccccc3)N[C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 16478158 RWHGNXSPUOHXDW-ZDCRTTOTSA-N 484.042 8.476 0 40 JKAB O=C(CN(C1=NCCCCC1)c1ccc(Br)cc1)c1ccc(-c2ccccc2)cc1 16768885 NMXJBTCOJSKIGH-UHFFFAOYSA-N 461.403 6.778 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)Cc2ccc(Cl)cc2)cc1 20010598 PSFSNFURCUGETI-VWLOTQADSA-N 483.033 5.033 0 40 JKAB O=C(Nc1cccc(Br)c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20038445 GJJOSCWRMWDSKY-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(F)c(Cl)c2)o1)Nc1cc(C(=O)O)c(Cl)cc1Cl 20145411 LHQLTHMRUOHEHQ-ZZXKWVIFSA-N 454.668 6.396 0 40 JKAB O=C(c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)N1CCC(Cc2ccccc2)CC1 20239962 ZPNJYMNCXOTKFP-UHFFFAOYSA-N 466.669 6.236 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1 20456514 OUGMOIUOOOFMEW-XMMPIXPASA-N 471.022 5.682 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cccc(-c2nn3cnnc3s2)c1 21124732 RVTUCMPYOZNOCH-FNORWQNLSA-N 482.352 6.072 0 40 JKAB Cc1ccc([C@@H](c2sc3ncnn3c2O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 22027254 GWCKRJRTGQZBJK-SANMLTNESA-N 495.652 5.301 0 40 JKAB CSc1cccc(NC(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 22232230 IQVAXCAOJUAYEU-UHFFFAOYSA-N 491.034 5.046 0 40 JKAB O=C1N/C(=C\c2cn(Cc3ccccc3)nc2-c2ccccc2)C(=O)N1Cc1ccc(Cl)cc1 22704894 XJLVSIZYGOJXNC-IWIPYMOSSA-N 468.944 5.345 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1ccc(C)c(Cl)c1 22716679 UJZDQCRHROXUKB-UHFFFAOYSA-N 479.989 6.209 0 40 JKAB Cc1ccc(Cn2ccc(NC(=O)c3cc(C4CC4)nc4c3c(C3CC3)nn4-c3ccccc3)n2)cc1 22746566 PSNISMPIVVVMTQ-UHFFFAOYSA-N 488.595 5.981 0 40 JKAB CC(C)(C)c1cc(CCC(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)cc(C(C)(C)C)c1O 24756657 IISOYBMLLOVIEV-UHFFFAOYSA-N 464.606 5.208 0 40 JKAB O=C(Nc1ccccc1)Nc1ccccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 25063937 JCVHVZJDJQYVHN-UHFFFAOYSA-N 451.426 5.030 0 40 JKAB CSc1ccc(Cl)c(C(=O)Nc2nn(Cc3cccc(C)c3)cc2Br)c1 27917382 WHRMEFFGVYOQPY-UHFFFAOYSA-N 450.789 5.630 0 40 JKAB Cc1ccc(C2=NN(C(=O)COc3ccc(C(C)(C)c4ccccc4)cc3)[C@](O)(C(F)(F)F)C2)cc1 32101165 IYCMFPLQYRSVON-HHHXNRCGSA-N 496.529 5.587 0 40 JKAB CCSCn1nnc(-c2ccc(Br)cc2)c1C(=O)Nc1ccc(OC)c(Cl)c1 32611869 UENPWDIUVWPYGB-UHFFFAOYSA-N 481.803 5.333 0 40 JKAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1CSc1nc2ccccc2c(=O)n1-c1ccccc1 32984687 JPPKDGAKXVYOEU-UHFFFAOYSA-N 483.593 6.429 0 40 JKAB O=c1c2ccccc2n2c(SCc3c(F)cccc3Cl)nnc2n1CCc1ccccc1 32985535 GJDBGDZZQZXIRB-UHFFFAOYSA-N 464.953 5.372 0 40 JKAB Cc1ccccc1NC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)sc2c1 33018419 MDKLGUCAWOVLBL-UHFFFAOYSA-N 466.563 6.119 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C2=O)o1 33620037 ZPCNTRFZMAMNIB-GIJQJNRQSA-N 488.861 5.124 0 40 JKAB COC(=O)c1cccc(Cn2cc(/C=C3/C(=O)N(c4ccccc4)C(=S)N=C3O)c3ccccc32)c1 33850451 CZFTXQAGKHCNKL-HZHRSRAPSA-N 495.560 5.148 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3ccc(C(C)(C)C)cc3)n2)cc1Br 34967223 GECPUWSCSJIGMT-UHFFFAOYSA-N 475.408 5.896 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 35544184 LASUFLCSZNEZQW-OZOXKJRCSA-N 478.511 6.005 0 40 JKAB O=C(c1ccccc1)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@H]1c1ccco1 35683990 CSMKXXLFPDYSDQ-DEOSSOPVSA-N 471.538 5.072 0 40 JKAB CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H]2C[C@@H](C)CC[C@@H]2C(C)(C)S3)cc1 35982095 MSFLUHAEFMHFFO-QGTPRVQTSA-N 474.648 5.129 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(OC)c(OC)c(OC)c2)c1 36352223 ZWKXBJVDQFYTLR-LVXARBLLSA-N 480.948 5.617 0 40 JKAB CCCS(=O)(=O)Nc1ccc(NC(=O)c2ccccc2SCc2cn3ccccc3n2)cc1 48365587 ZKIFJDKTBZJNGX-UHFFFAOYSA-N 480.615 5.031 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2c3c(ccc2c1=O)OCN(Cc1ccco1)C3 54313263 QZMFEQPZIIQWFA-UHFFFAOYSA-N 457.404 5.433 0 40 JKAB biogenic O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccc2nsnc2c1 57313682 HMTHBVORNFCTQM-UHFFFAOYSA-N 465.947 5.280 0 40 JKAB COc1ccc(-n2c([C@@H](C)N3CCCCC3)nn(CN3CCC[C@H](C(F)(F)F)C3)c2=S)cc1 62591900 FDQSSOVAESQTPK-MSOLQXFVSA-N 483.604 5.191 0 40 JKAB Cc1ccc(NC(=O)NC[C@H]2CCCN(CC(=O)N[C@H](c3ccc(C)cc3)c3cccs3)C2)cc1 62613459 MJSSFQOHALEEGY-AJTFRIOCSA-N 490.673 5.104 0 40 JKAB CCOc1ccc(-n2cc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c3ccccc3c2=O)cc1 67245216 PIYQYPXQTDOTRN-UHFFFAOYSA-N 469.497 5.124 0 40 JKAB COc1cc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccc(C)cn2)cc(OC)c1 67294790 IUGCYSZJFVXNNA-PNHLSOANSA-N 494.345 5.401 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)c(C)c2)cc1 67689979 RAFNOKLWKYHGNI-UHFFFAOYSA-N 479.627 5.253 0 40 JKAB C[C@@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 72124782 LLEVBDQGRCWBIO-QUWLECNASA-N 454.695 6.933 0 40 JKAB biogenic,in-vitro CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 72215299 YKMAMMHUROOUQS-NFBKMPQASA-N 487.666 5.846 0 40 JKAB O=S(=O)(c1ccccc1)c1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 77292568 OLNXMTIPPDWVGT-DEOSSOPVSA-N 487.408 5.981 0 40 JKAB in-vitro Cc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)oc2c1ccc1ccccc12 89568306 RSXULVXPJUJBNT-UHFFFAOYSA-N 463.540 5.404 0 40 JKAB COC(=O)C[C@H](c1ccc(C(C)C)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96116034 RBDXOBILZBRSAO-HXUWFJFHSA-N 458.510 5.690 0 40 JKAB biogenic CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCCC3 104386867 UNZOLFGSOBKXFN-UHFFFAOYSA-N 468.431 5.394 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNc2ccc(Cl)cc2Cl)cc1 106971072 IJUYSFWFGHOQAN-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC)c4ccccc34)C2=O)cc1Cl 108201302 IGDFNKPNDCHWHD-SRZZPIQSSA-N 482.945 5.185 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3C[C@@H](OC(C)=O)[C@H]2C1 118932444 CCNIYQVWQJGGBH-GYJXTMRYSA-N 488.753 7.581 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@@]21C 123227659 SWSZINXTWIQMPA-LDHTZRFUSA-N 484.687 8.582 0 40 JKAB CCOC(=O)c1cn(Cc2ccccc2Br)c2ccc(C(F)(F)F)cc2c1=O 199727628 FRCYILONOJHXPE-UHFFFAOYSA-N 454.242 5.008 0 40 JKAB Cc1cccc(CN(C(=O)CCCOc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222535517 BFFRMMXPVRIHQT-LJAQVGFWSA-N 486.656 5.566 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 222543614 SYEGEPHTZQSKHB-DEOSSOPVSA-N 485.024 5.098 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 222615952 SVBBNHAGFHIUOC-MUUNZHRXSA-N 491.075 5.912 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222752435 IJQSAABRGROKIH-MUUNZHRXSA-N 474.620 5.397 0 40 JKAB O=C(NCc1cccc2ccccc12)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 222828400 WKFNRAAARUZPLQ-MUUNZHRXSA-N 452.579 5.544 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2 222952915 CXLZKHOPLAXTIX-UHFFFAOYSA-N 477.369 5.006 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 223346311 HCZOXOTYHXBMGX-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 223400399 CSCGTCWMGBOKOY-RPWUZVMVSA-N 455.539 5.213 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 223419618 IHQIDFMKRBNTEZ-RUZDIDTESA-N 478.976 5.111 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 223510943 CWSXZWPFPYEHOK-IBGZPJMESA-N 451.032 5.176 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 223922383 BKBNGADMEIIWLR-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1c1ccc(N2CCOCC2)cc1 223942180 HPASSZGQJYJCBW-KAYWLYCHSA-N 487.673 5.402 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)c1 224221562 XRPOWGNGYJWHIF-DQEYMECFSA-N 468.582 5.144 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224253262 LCFWKMKMAWUGEU-SXOMAYOGSA-N 452.627 6.283 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224303212 OSPVVAZMIASAQK-QHCPKHFHSA-N 492.019 5.177 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1CSc1ccc(C)cc1 224341027 QQYICPOAEBPPSG-UHFFFAOYSA-N 467.034 5.912 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1C1CCCC1 224364759 NJSUTMQIJFABDQ-SXOMAYOGSA-N 458.675 6.916 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1cccc(C)c1 224387989 VJURTOUGUIUHBP-UHFFFAOYSA-N 479.020 5.897 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1Cl 224448440 AQRODIBVTVHKMZ-DNQXCXABSA-N 463.965 6.620 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 224535480 UAGMUXJIINDQGY-VWLOTQADSA-N 483.439 5.702 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2nccs2)c1C 224557741 ISJPAUINVQYOOF-YADHBBJMSA-N 461.616 5.131 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1CSc1ccccc1 224656852 BNQXGNYYPDEZSV-UHFFFAOYSA-N 490.024 8.076 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224810355 HVDJHCALQKHYJN-FQEVSTJZSA-N 485.068 5.883 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C1CCCCC1 224875979 BOOMJMPIDSMIJL-GOTSBHOMSA-N 453.011 5.924 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)ccc1F 224909080 QMZNGDXSAXYBQS-DHIUTWEWSA-N 463.969 5.545 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)ccc1F 224911791 IIQXSJOORADIFK-RPWUZVMVSA-N 498.410 7.273 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccccc1 224942980 OTSWJBMHUHCGBQ-UHFFFAOYSA-N 498.048 5.473 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224964269 JRRORIRUHLJOLN-GDLZYMKVSA-N 486.631 5.684 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 225004934 IUASIJXYONAVOH-QHCPKHFHSA-N 459.055 5.688 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3c(C)cccc3C(C)C)cc2)S(C)(=O)=O)c1 225019333 WKGQYYFVASHTBA-UHFFFAOYSA-N 464.631 5.954 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 225065318 LHDASVJWDIGZKF-XMMPIXPASA-N 457.014 5.284 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c(C)c1 225149484 AFIVRMGRPAFXPF-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 225283005 NURULPMUZOGCLC-SJORKVTESA-N 451.394 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 225311454 XNMGEPXZMKVBKU-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c2ccccc2O1 225327379 HIQXEHAQSVXYJX-VWLOTQADSA-N 492.641 5.465 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1 225365591 TZUZNWWQBCSEJV-URLMMPGGSA-N 494.664 6.679 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 225366583 FDAUSMOKDWUDFM-UHFFFAOYSA-N 485.049 5.812 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 225548780 ZTLNBDYKWLFIKL-VWLOTQADSA-N 481.061 5.268 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC(C)C 225595593 CDDDMYNDPZEXTK-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 225630733 QPLNLDNETBRPPO-IERDGZPVSA-N 495.845 5.203 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)c1 225638811 WIVFUXONFCCMQR-VSGBNLITSA-N 495.652 5.490 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)c1 225654441 VRORXSBRCZSROP-KAYWLYCHSA-N 482.609 5.651 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1 225693629 QMJNVXPYJCIXDE-SVBPBHIXSA-N 482.609 5.651 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225729174 XLEGRSDKAPMDDW-NDEPHWFRSA-N 488.697 5.641 0 40 JKAB CC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)c2ccccc12 225767643 VPHPSILCMHMLAG-SFHVURJKSA-N 470.440 8.165 0 40 JKAB S=C(Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1)NC1CCCCCC1 226010773 STMVGIRHNDTJKN-UHFFFAOYSA-N 464.683 5.386 0 40 JKAB O=C(O)c1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1 236464653 OJQRNOSERORQNP-UHFFFAOYSA-N 464.935 5.251 0 40 JKAB CC(=O)O[C@@H]1C=C2[C@H](OC(C)=O)C[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@H]34)[C@@]2(C)CC1 253504694 KFYYRJPCJHIFRL-WWNGELEVSA-N 486.737 7.501 0 40 JKAB biogenic,in-vitro O=C(c1ccc2ncccc2c1)N1CCC[C@@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 257203775 ARPINNHMWWXOLB-OAQYLSRUSA-N 461.487 6.335 0 40 JKAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCCN3[C@@H](C)CCC[C@H]3C)CCOCC2)cc1 257247622 IZUNXDQWJLQMCA-ZRZAMGCNSA-N 496.667 5.610 0 40 JKAB O=C(c1cccnc1-c1cncs1)N1CCCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257253046 JXJPELPEKWVTCK-HXUWFJFHSA-N 464.978 5.805 0 40 JKAB O=C(O)c1ccc([C@@H]2CCCN2C(=O)CCc2ccccc2)nc1COc1ccc(Cl)cc1 257311917 ULPBFMGPPQOCFZ-DEOSSOPVSA-N 464.949 5.309 0 40 JKAB C[C@@H]1[C@H](O)C[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@H]1C 257400453 CVHXFXSXCDUSJX-HXQGPHPNSA-N 472.710 6.060 0 40 JKAB biogenic,in-vitro O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)/C(=C/c1ccccc1Cl)c1ccccc1 408577318 YKMYKYYUVXWZQA-HAVVHWLPSA-N 472.371 7.404 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 408585405 CWPXAQGXFCULGY-UHFFFAOYSA-N 464.631 5.565 0 40 JKAB O=C(O)c1cccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)c1 408612583 STNSRTNIVJFUJY-UHFFFAOYSA-N 491.179 6.101 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccccc4)CC3=O)cc2)c1 408637151 GCXFNBVTEVROEV-JOCHJYFZSA-N 471.553 5.690 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1 408643922 CTXSZWIVPLKWBJ-UHFFFAOYSA-N 464.443 6.025 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1 408665520 MIJWAXIBLIISNJ-KDSXSNECSA-N 465.590 5.717 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cc(C)ccc3C)cc2)c1 408668459 LPDLSSSNJNWFKP-UHFFFAOYSA-N 488.584 6.003 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(C)c2C)nc1-c1ccc(Br)cc1 408699559 UUHHPXHFTUGLGU-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OC(C)C 408815138 PNZXNKFFLJFVMV-VGCOWLJPSA-N 465.639 6.536 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)Cc2ccc(Cl)cc2Cl)cc1 409052910 DTWUDNFWVBTAJU-SFHVURJKSA-N 491.440 5.370 0 40 JKAB CC(C)Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1Cl 409096714 KZUDBDZQNKUODT-UHFFFAOYSA-N 493.858 5.672 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 409110549 WITADKXOYKOVDL-UHFFFAOYSA-N 450.604 5.317 0 40 JKAB COc1cc(CNc2ccc(C)cc2)cc(I)c1OCc1cccc(F)c1 409114171 CYKOTTSUDCBBBW-UHFFFAOYSA-N 477.317 5.938 0 40 JKAB COc1ccc(NCc2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)cc1 409114826 QLORYZHEPZWRQU-UHFFFAOYSA-N 489.353 5.808 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCC(C)C 409159668 WCWYCBGRBXOSDR-XKZIYDEJSA-N 468.575 5.104 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C1=O 409215470 ZNUMQXZCIPTFTG-LSPPGFKNSA-N 475.566 5.797 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 409331228 DKEUTXLBUQQGRA-KMRPREKFSA-N 469.924 5.170 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1C 409356728 GJPUVTGLFWSHHW-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367031 AYKOXVQWGMRPCQ-UHFFFAOYSA-N 464.631 5.367 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2cccc(Cl)c2C)c1 409379597 YFBIRRNYTYXZGJ-QHCPKHFHSA-N 498.004 5.434 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1C)c1ccc(C)c(C)c1 409390966 ZHVBNHGOQCMWFU-UHFFFAOYSA-N 487.021 5.416 0 40 JKAB S=C(NC1CCCCC1)n1nc(Nc2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1 575442779 AAARKOKGCQFWID-UHFFFAOYSA-N 460.434 6.732 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCC(=O)O)Cc3cccc(Cl)c3)ccc2O1 585264653 QQCBUUTUHFJRLC-MHZLTWQESA-N 498.406 6.047 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CC(=O)O)CC3CCCCC3)ccc2O1 585267119 IMFDKKYWNNVVBN-SANMLTNESA-N 473.972 5.523 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)CCCn2cccn2)Cc2ccccc21 643553649 CFKHBGFFIGDEBL-UHFFFAOYSA-N 452.643 5.425 0 40 JKAB Cc1cccc(C(=O)N2CCC3(CCCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)n1 643558862 VPYFKKMYTKZGPU-UHFFFAOYSA-N 470.013 5.039 0 40 JKAB Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)CN(Cc1cccc(F)c1)CCOCCO2 643565906 LMFUARJOGCCCCZ-UHFFFAOYSA-N 486.587 6.100 0 40 JKAB Cc1cc2cc(C(=O)N3CCCCCCCCN(C(=O)CC(C)C)c4ccccc4C3)ccc2o1 643587388 BMWKCQXLMGJUFQ-UHFFFAOYSA-N 474.645 7.117 0 40 JKAB Cc1nn(Cc2ccccc2C(=O)Nc2cc(Cl)ccc2Cl)c(C)c1Br 649854 UUNLHCJIXKSKIO-UHFFFAOYSA-N 453.167 5.870 0 40 JKAB O=C(CSc1nc2ccccc2n1CCOc1ccccc1)c1ccc(Br)cc1 677793 XARFKKHAIBQNKD-UHFFFAOYSA-N 467.388 5.853 0 40 JKAB COc1ccc(CCNC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 901252 MQXTVQSRMIQKGB-HNNXBMFYSA-N 461.509 5.011 0 40 JKAB biogenic COc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 905101 LQFMPYNITFCSJI-UHFFFAOYSA-N 491.592 5.375 0 40 JKAB CCOC1=C(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)N(C)C(=O)N[C@H]1c1ccccc1 941814 UDRGPKDTFTVKML-MHZLTWQESA-N 482.536 5.483 0 40 JKAB biogenic COc1ccc(N([C@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)cc1 979371 XAYGCVDHMPJXKC-QGZVFWFLSA-N 495.626 5.074 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)nc2-c2ccc(OC)cc2)cc1 1026042 BNONJEGBNGRCDQ-UHFFFAOYSA-N 472.570 5.262 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2C)CCC4)cc1 1247414 RMCHZAKIMGGGEA-UHFFFAOYSA-N 461.612 5.284 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3cc(C)cc(C)c3)c(C(=O)Nc3cccc(C)c3C)sc2n1 1320814 UGHHRFJCXINKMJ-UHFFFAOYSA-N 488.613 5.447 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1ccco1)C(=O)Cc1c[nH]c2ccccc12 1336045 GTHLZLKMXQPZFH-SANMLTNESA-N 475.614 5.584 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)/C=C/c3ccc(OC)c(Br)c3)n2)cc1 1772459 VQBXAAHUBBLCAE-VZUCSPMQSA-N 459.365 5.632 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)COc2ccccc2C(C)C)sc(C)c1-c1ccccc1 1783122 KJIBSBWUUIQEBT-UHFFFAOYSA-N 496.654 5.916 0 40 JKAB CCOc1ccc(/N=c2\cc(-c3ccc(SC)cc3)cc(OCC)c3c(C)oc(C)c23)cc1 1790222 IWMQFKKPKHWGFP-XLVZBRSZSA-N 459.611 7.468 0 40 JKAB biogenic CCOc1cc([C@@H]2NN=C(c3ccccc3)S2)ccc1OCc1ccc(Br)cc1 2052492 KFLLCRKOXGMGGC-HSZRJFAPSA-N 469.404 6.124 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2cccc3ccccc23)cc1 2074081 GYOXYMVFKVZGPF-UHFFFAOYSA-N 478.621 6.744 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC(C)C)cc1)N(C(C)=O)c1ccccc1-2 2104212 XYQUOYQVVYBISH-VWLOTQADSA-N 478.618 6.052 0 40 JKAB Cc1cccc(-n2c(SCCOc3ccccc3Cl)nc3sc4c(c3c2=O)CCCC4)c1 2143373 UUZFYOQQZJQCSD-UHFFFAOYSA-N 483.058 6.459 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1 2196415 LAPCMQUEEDSFOC-UHFFFAOYSA-N 464.978 5.539 0 40 JKAB CCCCCOc1ccc(-n2sc3c(c2=S)-c2cc(OC)cc4c2N(C(=O)C4=O)C3(C)C)cc1 2207474 YPUFAQZVOYVCGM-UHFFFAOYSA-N 494.638 6.291 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccccc2F)cc1 2241816 NOYKRQJCDVSUJD-UHFFFAOYSA-N 482.968 5.775 0 40 JKAB Nc1c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc2n1Cc1ccccc1Cl 2253786 TYVSQLWNBBNDRI-UHFFFAOYSA-N 476.367 5.452 0 40 JKAB Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 2289556 KVNZGJKADDJQAI-UHFFFAOYSA-N 453.468 5.237 0 40 JKAB Cc1cccc(NC(=O)c2c(N)n(-c3cccc(C(F)(F)F)c3)c3nc4ccccc4nc23)c1 2299570 HMXIORKRZHONKQ-UHFFFAOYSA-N 461.447 5.735 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 2340266 NPVQBPFURGGHRB-UHFFFAOYSA-N 488.560 5.978 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccccc3Cl)n3nc(NC(=O)COc4ccccc4)nc3N2)cc1 2433351 KUTOZWNONXJLHE-GOTSBHOMSA-N 489.963 5.104 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccccc1C(F)(F)F 2435634 ZBSTZNCFXDWYJC-UHFFFAOYSA-N 478.521 5.321 0 40 JKAB O=C(Nc1nc2n(n1)[C@H](c1ccccc1Cl)C[C@@H](c1ccc(Cl)cc1)N2)c1ccco1 2436698 KGEGTCUSHTXILE-ROUUACIJSA-N 454.317 5.577 0 40 JKAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cc(OC)ccc1OC 2448048 PYQHOMNQWKYPMS-QRRWFCJLSA-N 482.561 6.301 0 40 JKAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3cccs3)c3cccs3)cc2)c1C 2638003 VGHPFULWNXIUBC-CPNJWEJPSA-N 485.612 5.395 0 40 JKAB Clc1ccc(-n2c(SCCOc3cccc(Cl)c3)nnc2-c2c[nH]c3ccccc23)cc1 2650844 QBCWEQWKOYYHJH-UHFFFAOYSA-N 481.408 6.894 0 40 JKAB Cc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccccc2)cc1Cl 2699178 JLCWSSKFZSNEBF-UHFFFAOYSA-N 483.014 6.100 0 40 JKAB Cc1cc(C)c(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccccc2)c(C)c1 2705692 WNURPDNLHJVZPD-UHFFFAOYSA-N 476.623 6.063 0 40 JKAB CCN(c1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1)C1CCCCC1 2714186 MMQNCTOXIWQYRF-UHFFFAOYSA-N 464.535 7.265 0 40 JKAB NC1=C(c2nc(-c3ccccc3)cs2)[C@@H](c2cccc(F)c2)c2c(c3ccccc3oc2=O)O1 3073440 ROJFSEZKBBIDQQ-NRFANRHFSA-N 468.509 5.907 0 40 JKAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 3187865 GDTORHRVGUCFTI-NDEPHWFRSA-N 498.604 5.542 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)c2ccc(OC(F)F)cc2)nc2ccccc2c1=O 3222332 ZZMRVVFCONXFNR-UHFFFAOYSA-N 486.927 5.924 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N(c2ccccc2)C(C)C)cc1 3286299 UXOBTVCNMOBATH-UHFFFAOYSA-N 489.435 6.195 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2sc3ccccc3c2Cl)cc1 3292375 ZWTWBGMGYBQADC-UHFFFAOYSA-N 494.956 5.611 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)OC(C)(C)C)nnc2-c2ccc(Br)cc2)cc1 3333063 SDSKDCOAUVUEEK-UHFFFAOYSA-N 490.423 5.529 0 40 JKAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)Nc1cc(Cl)c(Cl)cc1Cl 3360486 WCLAVSTZBWXZJY-UHFFFAOYSA-N 451.524 5.914 0 40 JKAB O=C1c2ccccc2N[C@]2(C(=O)N(Cc3cccc4ccccc34)c3ccccc32)N1c1ccccc1 3617037 MSMMCXOHMKRBFL-YTTGMZPUSA-N 481.555 6.312 0 40 JKAB COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 4122096 FISHEEYMCHMWJP-UHFFFAOYSA-N 491.460 5.278 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2-c2ccccc2)cc1 6245184 BNXIINRGRXAOKS-UHFFFAOYSA-N 476.631 5.006 0 40 JKAB CCCCN(C(=O)c1ccc2ccccc2n1)C1(C(=O)Nc2c(C)cccc2C)CCCCC1 6472326 KNEMBPAWHVZEOE-UHFFFAOYSA-N 457.618 6.436 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)n1 8612718 JPUXJSLFWSCQTD-UHFFFAOYSA-N 485.569 5.684 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@](O)(C(F)(F)F)C2)cc1 8711485 MCMGVMMRTKEEJY-LJQANCHMSA-N 453.873 5.337 0 40 JKAB Cc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)CC1=O 8755446 WMCIMHGMVMDTEC-OAQYLSRUSA-N 474.004 6.378 0 40 JKAB COc1cc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc(Br)c1OCc1ccccc1 8772507 KYJZFDFAWNMHEP-OAQYLSRUSA-N 499.405 5.197 0 40 JKAB O=C(C[C@@H](Nc1ccc(I)cc1)c1ccccc1)c1ccc2c(c1)OCO2 8783631 QMGXDPUOTWTIDX-LJQANCHMSA-N 471.294 5.446 0 40 JKAB biogenic,in-vitro CCCC(=O)Nc1ccc(C2(c3ccc(NC(=O)CCC)cc3)c3ccccc3-c3ccccc32)cc1 8815596 AACKAJBTILOHDA-UHFFFAOYSA-N 488.631 7.527 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 8861799 DBPMFJTXBWXPAT-CVEARBPZSA-N 451.571 5.182 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc(Br)cc3)CC2=O)cc1 8871448 AWVZOOJYUANMRW-IBGZPJMESA-N 460.375 5.676 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Cl)c2)N1C[C@@H](c1ccco1)N1CCCC1 8917519 WSSIJEFYACYBJC-RDPSFJRHSA-N 474.944 5.422 0 40 JKAB Cc1ccc2c(c1)NC(=O)c1cc(NC(=O)c3c(-c4ccccc4Cl)noc3C)ccc1O2 9134945 XRCRTGXDGMXIBL-UHFFFAOYSA-N 459.889 6.222 0 40 JKAB CN(C)CCN(C(=O)c1ccc(Oc2ccccc2)cc1)c1nc2ccc(Cl)cc2s1 9151866 CAUGRESKGSZBSQ-UHFFFAOYSA-N 451.979 5.950 0 40 JKAB Cc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3n2)cc1 9190401 WNBAXGHFKTXQPN-UHFFFAOYSA-N 494.064 5.802 0 40 JKAB C[C@@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)c1nnc(-c2cccs2)o1 9205785 DWEOCMWIGIRGQJ-CYBMUJFWSA-N 459.000 5.486 0 40 JKAB COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)Cc3cccc4ccccc34)nc12 9274104 VWQAEPGCUCUJED-UHFFFAOYSA-N 453.567 5.937 0 40 JKAB CCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccc5ccccc45)=NN32)cc1 9310983 RWRKVLHJSPKAIA-IGYGKHONSA-N 462.593 7.651 0 40 JKAB COc1ccc(C(=O)Nc2nnc(SCc3ccc(C(F)(F)F)cc3)s2)cc1OC 9366683 MWZFVTSLMJZTMF-UHFFFAOYSA-N 455.483 5.119 0 40 JKAB CCSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(Cl)c1 9369062 PDJWKYSMSSMTJX-UHFFFAOYSA-N 471.797 5.035 0 40 JKAB C[C@@H](c1nnc(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 9377659 RTSRFZPGNOCXIP-HFJWLAOPSA-N 499.615 6.227 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2C2CCCCC2)cc1OC 9396768 WCZWCBQCVYXCMO-UHFFFAOYSA-N 470.570 5.337 0 40 JKAB O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1)c1ccc[nH]1 9471029 AUHKYEFDTXXRIK-UHFFFAOYSA-N 463.529 5.717 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(Cc5ccccc5)CC4)ncnc32)c1 9531124 BDERPEQSNRNLFL-UHFFFAOYSA-N 459.597 5.718 0 40 JKAB Cc1cccc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)c1 9578134 ASNZERNKBYIVPY-UHFFFAOYSA-N 450.564 5.754 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(-c2c(C(=O)OC)c(C)nc(C)c2C(=O)OC)cc1)c1ccccc1 9614344 NEBJIGBVKOPYIR-OAQYLSRUSA-N 460.530 5.071 0 40 JKAB CC(C)CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1 9637418 VTGHXLYUNAGZON-UHFFFAOYSA-N 452.555 5.379 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)NCc1ccc2c(c1)OCO2 9666736 MRQWKJRBVWIWRP-HNNXBMFYSA-N 485.009 5.239 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3c(C)cccc3C)nc3c(oc4ccccc43)c2=O)c1 9749757 BVOARRSSZWVMPN-UHFFFAOYSA-N 499.592 5.547 0 40 JKAB CCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c(oc3ccccc32)c1=O 9751598 DZAHXDQRQZPJGF-UHFFFAOYSA-N 461.465 5.302 0 40 JKAB Cc1ccc(CNC(=O)C2CCN(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1 9849612 NCJQCKHALSDGRB-UHFFFAOYSA-N 450.667 5.824 0 40 JKAB Cc1ccc(C)c(N2CCN(C(=S)Nc3cc(Cl)ccc3Oc3ccccc3)CC2)c1 9877062 CRKQSROVLCUAJT-UHFFFAOYSA-N 452.023 6.268 0 40 JKAB CCC(=O)N(c1nnc(SCc2csc(N(C(C)=O)c3ccc(C)cc3C)n2)s1)C1CC1 9909457 FAWYHZWPPMZZOZ-UHFFFAOYSA-N 487.676 5.494 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(C)c(C)c2)c1 9969417 DFDKEDUHSLEOPD-UHFFFAOYSA-N 483.593 6.096 0 40 JKAB CCc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 10111919 NBWNNYZLSAWXAC-NRFANRHFSA-N 478.658 5.619 0 40 JKAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 10119942 WLGBDAIBLXEWFK-UHFFFAOYSA-N 451.895 5.027 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3)oc2cc1C 10120414 WNSJWZRQRGDLHX-ACCUITESSA-N 496.994 7.663 0 40 JKAB CN(CC12CC3CC(CC(C3)C1)C2)C(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 10260143 KJADXSDJCZXRJG-UHFFFAOYSA-N 462.556 5.232 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccccc3C)cc2C)cc1 10315257 IBLHGTUQMWRYOB-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 10335340 VFKFMXRXKNWLQF-UHFFFAOYSA-N 456.995 5.583 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)C)cc3)cc2)cc1Cl 10336318 UPPDLZMHTAOPHU-UHFFFAOYSA-N 471.022 6.144 0 40 JKAB CC(C)c1ccc(OCc2nnc(S[C@H](C(=O)Nc3ccccc3)c3ccccc3)n2N)cc1 11074805 FYPUDZFYPRXULL-DEOSSOPVSA-N 473.602 5.166 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccccc4C)cc3O)ncnc2C(F)(F)F)cc1OC 11866384 HBPIJAINNIMYKF-UHFFFAOYSA-N 496.485 6.440 0 40 JKAB biogenic O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc(Cl)c(Cl)c1 12285322 JZLQZISBKXTWMS-UHFFFAOYSA-N 453.659 6.986 0 40 JKAB CC(C)c1ccc2c(c1)[C@@]1(C)CCC[C@](C)(CNC(=O)C(c3ccccc3)c3ccccc3)[C@@H]1CC2 12401751 GKJUQYVEHIVDGA-JGEAEGMWSA-N 479.708 7.769 0 40 JKAB C[C@H](C/C=C/CSc1nc2c(c(=O)[nH]1)[C@H](C1CCCC1)Cc1ccccc1-2)c1ccccc1 12436675 NTRWOKLMPLFBHI-ODESFVKMSA-N 456.655 7.109 0 40 JKAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)OCc2csc(Nc3ccc(C)cc3)n2)CC1=O 12528999 JWDDGDBYIPXZLQ-RTBURBONSA-N 463.603 5.805 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccc(-c3ccc(O)cc3)c2)ccc1C 12564755 AJLYBAHZOPRXMG-UHFFFAOYSA-N 488.565 5.429 0 40 JKAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)Cc1ccc(Cl)cc1Cl 12568055 QAMZYXOREXTIDE-UHFFFAOYSA-N 472.390 5.155 0 40 JKAB Cn1nc(C2CCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1 12602769 AXKGOZNQCAWRDD-WMQCIHAUSA-N 476.543 5.523 0 40 JKAB biogenic,in-vitro O=C([C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccccc1)N1CCCC1 12700159 VFHVSNOOTHBION-HSZRJFAPSA-N 466.676 5.891 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1Cl 12714304 DGNNVRTYSOGXBQ-UHFFFAOYSA-N 499.007 5.637 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Sc2ccc(Cl)cc2)cc1 12728776 JIUHERZBJYWYAA-UHFFFAOYSA-N 471.991 5.634 0 40 JKAB COc1ccc(Br)cc1-c1nc(CN[C@@H](C)c2cccc3ccccc23)cs1 12787908 QWUGTKPMJBKFGW-HNNXBMFYSA-N 453.405 6.585 0 40 JKAB COc1ccccc1[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)N3CCCc4ccccc43)c2N1 12847609 MHDKRQQHLCMGSP-RXVVDRJESA-N 456.468 5.145 0 40 JKAB CC(=O)c1ccc(O[C@@H](C)C(=O)OCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1 13055807 UCVXRIAPHUMXAF-INIZCTEOSA-N 481.957 5.683 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)N(c3ccccc3)c3nc(C)cs3)[C@H]2c2ccccc2)cc1 13074907 UWUCLCGTGADDDO-AHKZPQOWSA-N 497.620 6.309 0 40 JKAB CCOc1ccccc1N1CCN([C@H](C(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)CC1 13098667 LGCRZAFUGSGODF-SANMLTNESA-N 480.008 5.249 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c(Cl)c1 13098712 QRNUBMJUIAMVSE-MBWAJUJLSA-N 468.819 5.563 0 40 JKAB CCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)n2)cc1 13110044 ZSFFDYFZJJFYCN-HDICACEKSA-N 483.659 5.291 0 40 JKAB O=C(c1ccc(-c2ccccc2F)o1)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 13110219 RUWURPYKIARRMS-UHFFFAOYSA-N 482.309 5.703 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1 13112406 YFYFBFLUYNOXGR-DEOSSOPVSA-N 470.598 5.934 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)cc1 13117067 ARDCAOLXFHJZBU-UHFFFAOYSA-N 471.991 5.786 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(-c2cccc3ccccc23)nc2ccccc12 13138360 QOMKUBXFZCTWHF-UHFFFAOYSA-N 476.885 7.980 0 40 JKAB C[C@H](OC(=O)CCc1nc2ccccc2n1-c1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl 13145822 UAGNTQJXYGOHTC-INIZCTEOSA-N 482.367 5.835 0 40 JKAB CCc1sc(NC(=O)c2cc3cccc(OC)c3o/c2=N\c2cccc(C)c2)nc1-c1ccccc1 13425286 MPJLNJKJKFWUFI-HYOGKJQXSA-N 495.604 6.920 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13495803 SDLVNASAMGAQKF-VWLOTQADSA-N 470.621 5.134 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13495806 OIZJWBAWLRORLH-HHHXNRCGSA-N 492.627 5.067 0 40 JKAB CCc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 13497690 AWZVUCZTJJGIEW-DEOSSOPVSA-N 452.645 5.748 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccc(OC)c2)C(=O)Cc2cccs2)cc1 13498017 MWXIBAYAVNNAAM-HHHXNRCGSA-N 492.641 5.137 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 13498542 KWRKJZOZWOCHBD-MUUNZHRXSA-N 492.627 5.271 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4Cl)n12)CC[C@@H](C)C3 13499760 JOUVXJROKLOWRE-GFCCVEGCSA-N 472.039 5.410 0 40 JKAB COc1ccc(-n2c(/C=C/c3ccccc3C)nc3ccc(I)cc3c2=O)cc1 13552820 YXRPERMKBNLOQA-VGOFMYFVSA-N 494.332 5.478 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 13585138 BEOJCOAWBWBOSX-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB c1ccc(OCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)cc1 13770805 YRMRGUFJXMKHDU-VWLOTQADSA-N 456.505 6.142 0 40 JKAB CCOc1ccc(CC(=O)Nc2cccc(-c3ccc4nnc(-c5cccs5)n4n3)c2)cc1 14055459 NGBZUBQHUXCEFG-UHFFFAOYSA-N 455.543 5.100 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)c1C 14076758 SDNHGAYPDUKCKM-MSOLQXFVSA-N 491.617 5.116 0 40 JKAB CCOc1ccc([C@H]2CCCN2C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1 14196494 BHJAVKPLIQPJJH-AREMUKBSSA-N 453.542 5.070 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(CC)ccc4o3)c2)cc1Cl 14275176 KZFCZXMIOQFRBY-UHFFFAOYSA-N 495.988 5.942 0 40 JKAB CCOc1ccc(-c2nnc(SCCCn3c(=O)[nH]c4ccccc43)n2-c2ccccc2F)cc1 15280586 ZJPMPZHDWYOTRD-UHFFFAOYSA-N 489.576 5.298 0 40 JKAB Fc1ccc(Cn2c(-c3ccc(OC(F)F)cc3)cs/c2=N\c2ccccc2Cl)cc1 15980213 QAOLZSHKJHFAPB-NFFVHWSESA-N 460.908 6.891 0 40 JKAB COc1ccc(CCNCc2cc(Cl)c(OCc3ccccc3F)c(OC)c2)cc1OC 16227401 RFDXTVADLPAYKC-UHFFFAOYSA-N 459.945 5.416 0 40 JKAB CC(=O)N[C@H](CCCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)C(=O)O 16320976 MZTRKQYPNDVHLB-MUUNZHRXSA-O 479.600 5.735 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 16480442 MZSJMAMCRLOXEM-UHFFFAOYSA-N 478.614 5.228 0 40 JKAB Fc1cccc(Cl)c1CSc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1 16757903 MRYRNJWCNYAOFW-UHFFFAOYSA-N 480.395 7.826 0 40 JKAB COc1cc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1Cl 17252133 LEQWROYJUQRYGF-UHFFFAOYSA-N 498.992 5.462 0 40 JKAB CCOc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 17315019 ACFAYOKJONHSNT-QHCPKHFHSA-N 486.963 5.320 0 40 JKAB CCN(CC)C(=O)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 19799303 WSWAHAJVKGSQNI-LTGZKZEYSA-N 467.363 5.348 0 40 JKAB CN(c1ccccc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 19856895 FYQSZNBZIYGYBG-UHFFFAOYSA-N 468.884 5.436 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 20044206 QNKSIQISDANVIR-FQEVSTJZSA-N 461.996 5.045 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 20106459 YWVOBCSGOSHRRR-XRHLQHRESA-N 495.044 6.004 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(OCCSc2ccccc2)cc1 20107060 DXRIDTIRJCXBMK-UHFFFAOYSA-N 492.493 6.828 0 40 JKAB CCOc1ccc(-c2nn(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=S)o2)cc1 20177029 DLNLDMPVDJYJGD-UHFFFAOYSA-N 486.641 5.636 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448549 ZOLZUOSRGVRTCV-HNNXBMFYSA-N 475.397 5.694 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c2ccccc2)cc1 20453082 IKOADQAWIWHZAA-MHZLTWQESA-N 476.642 5.388 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C)c(Cl)c4)cc3)CC2)cc1 20529144 ZYMSSTMNEOHPEH-UHFFFAOYSA-N 461.993 5.426 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CC3)sc2n1)c1cccc(Cl)c1 20583011 SHTPLFLHCQVISV-UHFFFAOYSA-N 468.991 5.226 0 40 JKAB CCOc1ccc(-c2cc(OC(=O)c3ccc(C(C)(C)C)cc3)c3c(C)oc(C)c3c(=O)c2)cc1 21168500 UMJUHTMAIGKSDA-UHFFFAOYSA-N 470.565 6.992 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(OCC(C)C)cc2)CC1 21578198 YXFXUBLBIWRYNY-UHFFFAOYSA-N 458.002 5.076 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)c(C)c4)cc3n2)cc1 22707812 ZDSBACFMSDNRIF-UHFFFAOYSA-N 471.630 5.815 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccccc2C)cc1 22708043 JXUXEPQBMPKKCT-UHFFFAOYSA-N 472.368 6.091 0 40 JKAB NC(=O)c1c(NC(=O)c2cccc(Oc3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2 23153797 CQUFGOPLOWIAHY-UHFFFAOYSA-N 483.593 5.450 0 40 JKAB Cc1cc(C)c(NC(=O)CN(C)c2nc(CN3CCCCC3)nc3sc(C)c(C)c23)c(C)c1 23990945 WHBHLSBZGUKOMJ-UHFFFAOYSA-N 465.667 5.294 0 40 JKAB Cc1ccc(-c2cnc(CCC(=O)N[C@@H](Cc3ccccc3)c3nc4ccccc4[nH]3)o2)cc1C 24731050 AARJLVYEMSAMEO-VWLOTQADSA-N 464.569 5.868 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)o1 24991930 YEVBWUPXKHZGCH-UWJYYQICSA-N 491.544 5.608 0 40 JKAB COC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 26964459 UNWLZWPPSNCFPO-HSZRJFAPSA-N 492.988 5.016 0 40 JKAB Cc1ccc(-n2c(COc3ccc(C(C)(C)C)cc3)nn(CN3CCCc4ccccc43)c2=S)cc1 27525330 KIGVYQZWHRBSEN-UHFFFAOYSA-N 498.696 6.999 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1c(Br)cc(F)cc1Br 27976899 PGKNMBMTFJGPET-UHFFFAOYSA-N 467.136 5.406 0 40 JKAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N1N=C(c2ccco2)C[C@@H]1c1cccs1 30965285 CLABKLSJPNOBER-RTBURBONSA-N 462.600 5.466 0 40 JKAB CCCCOc1ccc([C@H]2NC(=S)N3[C@H](c4ccc(OCCCC)cc4)NC(=S)N23)cc1 32077969 DVAKEUNMFHHFJZ-SZPZYZBQSA-N 470.664 5.037 0 40 JKAB O=C(c1cc(-c2ccco2)nc2ccccc12)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 32678691 TYSXYZHIEDPOPG-UHFFFAOYSA-N 470.916 6.003 0 40 JKAB CCN(C(=O)c1ccc(OCC(=O)Nc2cccc(OC)c2)cc1)c1nc2c(C)cccc2s1 32986001 DKZRCBSSYKZMHB-UHFFFAOYSA-N 475.570 5.298 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cc(C)ccc4C)cc3s2)cc1 33018331 LNVQZNLPLYMNOX-UHFFFAOYSA-N 476.627 6.596 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)NC2CCCCC2)[C@@H]3c2ccc(OC)cc2)cc1 33712339 ZHUORPBOROGVBD-OLYWRWMRSA-N 473.617 6.343 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(Cl)c3N3CCCC3)o2)cc1Cl 34896640 VYPPZVWPXTVWLA-UHFFFAOYSA-N 474.413 6.289 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=Cc3c(ccc4ccccc34)N12 35945943 ISQAUCJXJBGMIM-HPQIJTKRSA-N 488.518 5.252 0 40 JKAB Cc1oc2ccccc2c1-c1cs/c(=N/S(=O)(=O)c2cccs2)n1C1CCCCC1 36629349 UXPIBPRXUIKSPM-GHVJWSGMSA-N 458.630 6.128 0 40 JKAB COC(=O)c1c(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)sc2c1CCCC2 39766245 OEANEUAJIPHRSC-UHFFFAOYSA-N 464.990 5.057 0 40 JKAB O=C(Nc1ccc2[nH]c(-c3ccccc3Cl)nc2c1)c1ccc(CS(=O)(=O)c2ccccc2)o1 40156234 WRGZRYPJAMTIFI-UHFFFAOYSA-N 491.956 5.703 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(OC)c4)nc3c2)cc1Cl 40717337 UOCFZLZZZUBPBD-UHFFFAOYSA-N 481.961 5.682 0 40 JKAB CCCCC1CCC(C(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2Cl)CC1 41077241 CYFNOWMKWCIZEA-UHFFFAOYSA-N 499.995 5.541 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=O)c3cccc4c(Cl)cccc34)cccc2c1Cl 57313236 SLVZWQMRVUBXND-UHFFFAOYSA-N 471.409 7.142 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3cc(F)ccc3C)nc3ccsc3c2=O)ccc1F 57489494 MXOCDUJESHSSEU-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB Cc1ccc([C@]2(C)CC(C)(C)N(C(=O)COc3ccc4ccccc4c3)c3ccc(C)cc32)cc1 59428083 PLXWUSVFRAYFPD-YTTGMZPUSA-N 463.621 7.357 0 40 JKAB C[C@@H](Sc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1)C(=O)Nc1nccs1 59489637 DNIIFHITRJMTHW-CQSZACIVSA-N 468.629 5.443 0 40 JKAB COc1cc(C(=O)Nc2cc(-c3ccccc3Br)n[nH]2)ccc1OCc1c(C)noc1C 62613313 YQBRDKCDOORVCY-UHFFFAOYSA-N 497.349 5.284 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)Nc1ccccc1C(F)(F)F 67217499 AIKUAKJKQSOUQV-UHFFFAOYSA-N 495.573 5.512 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n(CC(C)C)c(=O)c2[nH]1 67239380 NWXIDXBGBQOSJM-UHFFFAOYSA-N 472.920 5.092 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2ccsc2c1=O 67689819 LYBOCDTZVJWIGJ-UHFFFAOYSA-N 486.018 5.208 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3ccccc3C(C)C)nc3ccsc3c2=O)cc1 67689885 OSWIKPWFNHEWJM-UHFFFAOYSA-N 479.627 5.369 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(O)=C2[C@H]1c1ccc(OC(C)C)cc1 101503066 YAMMNVMSKITVFS-QXNWPYRLSA-N 480.608 7.352 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(F)c(F)c3)[C@H]2C(=O)N1c1cccc2ccccc12 102766909 XFWGDLZHPZWKHE-DSITVLBTSA-N 456.448 5.169 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccc(Cl)cc3)[C@H](c3cccs3)C2=C(O)C1 104172388 DILNENVYPCCYQE-AREMUKBSSA-N 477.029 7.437 0 40 JKAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)O)C2=O)cc1OCC 110708307 IHPKIIKNDZUZED-UKEODDKASA-N 465.637 5.499 0 40 JKAB C[C@@H](OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 195530004 OPLHMHQWDHLIFF-UGALGDQCSA-N 480.964 5.536 0 40 JKAB O=C1S/C(=C/c2ccc(OCCOc3ccccc3)cc2)C(=O)N1Cc1ccc(F)cc1Cl 215117191 UWBYIOYWPQGJTJ-OEAKJJBVSA-N 483.948 6.173 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(OCCSc2ccccc2)cc1 216292594 PIGKPXFPBGNHDX-UHFFFAOYSA-N 462.796 6.526 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 222494833 OALYAEBNFSDRKS-XMMPIXPASA-N 485.024 5.098 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 222750888 YZQUQXHVECJLCD-NRFANRHFSA-N 465.421 5.321 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4ccccc4c3)ccc2Cl)c1C 222771581 HDYPCTXONKGFQU-UHFFFAOYSA-N 479.001 5.841 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc2C)cc1 222943326 ADAKEQAWWCWENA-FQEVSTJZSA-N 462.615 5.474 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 222946088 QDMHQGOHEXTCJH-MRXNPFEDSA-N 467.462 5.559 0 40 JKAB C[C@H](NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1)c1ccc2c(c1)CCCC2 222975739 ZNIKNKKDZRSJCF-SFHVURJKSA-N 455.440 5.417 0 40 JKAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223267906 LKAXNUSVUAFOLU-SANMLTNESA-N 479.020 5.405 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 223392674 SWNDBHIRUMWAJV-AREMUKBSSA-N 479.020 5.112 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 223421329 MKDLYVRPWKWWJS-SFHVURJKSA-N 465.421 5.323 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)ccc2C)cc1C 223427338 LUUISFCPTMHCNZ-QFIPXVFZSA-N 464.631 5.829 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 223486267 ABCLQFXHIFXAIU-MHZLTWQESA-N 484.571 5.134 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 223597174 UWBRAYHCXZHPKF-RXFWQSSRSA-N 481.011 5.576 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223746970 OWUUFCJTTNEMOF-QHCPKHFHSA-N 454.614 5.685 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 223763716 XULHVVBBLRDRRR-AMGIVPHBSA-N 460.593 5.231 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 223777315 KDWBKKGKXYUEML-LOSJGSFVSA-N 476.001 6.489 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)ccc2C)cc1 223944840 ZQTANAIQAJZWNH-UHFFFAOYSA-N 480.630 5.211 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 223978930 SIUSJPILTNVQNB-MUUNZHRXSA-N 488.697 5.703 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(F)cccc1Cl)[C@@H](C)C(=O)NCC(C)C 224114656 MOMFDILONSUONS-SFHVURJKSA-N 465.034 5.210 0 40 JKAB COc1ccc(-c2nnc(NC(=O)C3CCN(Cc4c(Cl)cccc4Cl)CC3)s2)cc1 224124271 JTZKXVLYPCDSGE-UHFFFAOYSA-N 477.417 5.371 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1c1ccccc1 224156844 WKPDDJCUINIJMM-GOTSBHOMSA-N 453.596 5.659 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 224193160 YKCMMRZQPXOYIB-SANMLTNESA-N 497.466 6.092 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)c1 224228909 KEDFIGDIQXOEOA-DNQXCXABSA-N 462.981 6.150 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 224243386 RXXAGVLZFLFENN-XMMPIXPASA-N 473.082 5.748 0 40 JKAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)oc3ccccc34)CC2)cc1 224351736 CBHQMWCEERSRMH-UHFFFAOYSA-N 462.571 5.075 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 224356661 CUUBSRAFEFOAMV-VWLOTQADSA-N 479.020 5.274 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1COc1cccc(C)c1 224383811 IVCAEXHMHJKSGC-UHFFFAOYSA-N 487.337 5.830 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(C)c1 224494977 XQXVOHBOKMUVMI-SANMLTNESA-N 497.466 6.011 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 224700661 OYELRXHUOWIKHF-MRXNPFEDSA-N 497.463 5.842 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 224715987 GTPZPQLODYQUQS-UHFFFAOYSA-N 484.584 5.616 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224814971 FQTHIOXIFNSPAU-HHHXNRCGSA-N 488.603 5.212 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224832641 WBXNAIPLKRYECQ-UHFFFAOYSA-N 487.021 5.429 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)c1 224848204 PBTHPRXVUXUMIZ-UIOOFZCWSA-N 486.597 5.075 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)ccc1F 224909038 QMZNGDXSAXYBQS-XZOQPEGZSA-N 463.969 5.545 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224928050 UTPIZOZUXRGCGY-AREMUKBSSA-N 479.020 5.192 0 40 JKAB CC[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224973189 RWHLSAFBHHBWML-HXUWFJFHSA-N 484.449 5.167 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 225032576 BBVWQSUMOBULLF-DEOSSOPVSA-N 456.627 5.315 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1C 225065867 KHHPXTWODSMJJS-RUZDIDTESA-N 450.623 5.247 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Br)cc1 225165765 SGEMJYTVBKOQTD-QFIPXVFZSA-N 491.495 5.324 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225278331 ORVYUGUXTSMAMJ-SJORKVTESA-N 493.431 5.029 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 225296595 IRFLKPBPQCFBSN-VWLOTQADSA-N 489.487 6.409 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1Br 225469562 QPBXFBCKNDZZAZ-GOSISDBHSA-N 489.454 5.067 0 40 JKAB C[C@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccccc3F)CCCCC2)cc1 225545711 RCOBADJAZIFHKL-QFIPXVFZSA-N 452.614 6.310 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCC(C)(C)OC)c(Cl)c3)CCCCC2)cc1 225560553 QXWFXLOAHAQINA-UHFFFAOYSA-N 460.014 6.383 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 225615814 DZLCISCLKGALFQ-HTAPYJJXSA-N 481.489 5.949 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 225668839 OYZROSLSHPKVIQ-IERDGZPVSA-N 467.462 5.808 0 40 JKAB CC[C@H](NC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 225723797 BBAWJJQQPFBVOW-QHCPKHFHSA-N 470.685 5.820 0 40 JKAB C[C@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975798 NTNFBBXJJVHJAM-INIZCTEOSA-N 478.493 5.961 0 40 JKAB CCc1ccc([C@H]2CN(Cc3cccc(-c4ccccc4)c3)[C@@H]3CCN(C(=O)COC)C[C@H]23)cc1 257221096 DNLURXDBAYHKND-IDZRBWSNSA-N 468.641 5.379 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@H]3c3cccc(Cc4cccc(F)c4)n3)CCOCC2)cc1 257239571 HPXUGQOBOKUDGP-MHZLTWQESA-N 458.577 5.532 0 40 JKAB Cc1cc(OCCCc2nc(C(C)C)c(-c3ccccc3F)cc2C(=O)O)cc(C)c1Cl 257270165 MTANEONEJMPOJF-UHFFFAOYSA-N 455.957 6.991 0 40 JKAB COc1cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCc1ccc(C)cc1 408554699 SXXWMTZQAXZCNN-UHFFFAOYSA-N 466.533 6.289 0 40 JKAB Fc1cccc(COc2ccc(CNc3ccc(Br)c(Cl)c3)cc2Br)c1 408555704 HIYBBFSZECQUSI-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CCOc1c(I)cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC 408556956 LEOWAVBGEBMADB-GOSISDBHSA-N 489.762 5.131 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccccc2I)n(CC)c1-c1ccccc1 408561301 HMLCZDXBFGFPBZ-LNVKXUELSA-N 476.383 5.535 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(Cl)c2C)c1 408578783 MEZPPAPEVBDKCZ-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCc1ccc(Cl)cc1 408635720 HSSMACYJWVOVEN-UHFFFAOYSA-N 499.803 5.143 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1CC(=O)N(c1ccccc1)c1ccccc1 408669443 GZQGDSJYWANMLB-QYVRTBTHSA-N 484.555 5.244 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2cccc(Cl)c2)c(C)c1 408693570 AEVZZWSIQBWUFF-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2cccc(Br)c2)nc1-c1ccccc1 408698143 LLRWEGZXDMJIMQ-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)cc1 408732942 UPTGQRXBWZAYHJ-PZYJALBSSA-N 499.950 5.179 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)cc(Br)c1OC 408802114 DDPFZWJGGBZMLC-UHFFFAOYSA-N 468.780 5.191 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 409007112 NVVBOSBKDJKEBQ-JLPGSUDCSA-N 463.530 5.692 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2ccc(Cl)cc2)cc1 409098325 PVOYEKQZSHFQTN-UHFFFAOYSA-N 491.060 6.806 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3F)c(OC)c2)c2ccccc21 409109574 HMTHVUPQFWXISI-MOSHPQCFSA-N 496.376 6.473 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 409174143 LNIKCOUOXGNHDY-QRVIBDJDSA-N 490.537 5.032 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409179888 PENZXXZHXACJLK-KHJCJPNESA-N 489.084 7.159 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409203363 WRFOTIWJUBOUOR-VRCTWVPOSA-N 489.977 5.306 0 40 JKAB Clc1ccc(COc2c(Cl)cc(CNc3ccc(Cl)c(Cl)c3)cc2Cl)cc1 409204931 DLYGGJIQONAUAX-UHFFFAOYSA-N 461.603 8.145 0 40 JKAB Cc1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1Cl 409230359 YMTVQRYCNFTKCV-UDWIEESQSA-N 486.380 5.768 0 40 JKAB COCCCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 409242821 PEZUUDDFYRZXIM-LPYMAVHISA-N 489.424 6.378 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409245975 BVWSEKNQABYWBN-CIAFOILYSA-N 483.351 5.674 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409263445 JGAZVFGGTSSTLF-UHFFFAOYSA-N 480.630 5.570 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@@H](c2ccccc2Br)N1c1ccccc1 409326654 DBAHVPKKJRQHKE-AREMUKBSSA-N 469.382 6.815 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 409343072 HMADFRLOLRZGFN-WGOQTCKBSA-N 496.588 6.455 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)ccc2ccccc12 409345113 LKFZUCJZRGERMA-UHFFFAOYSA-N 468.582 5.740 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O)Nc1cccc2ccccc12 409345630 IKVAHZHWBVWTIZ-XDHOZWIPSA-N 467.344 5.277 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3C)n2C)cc1Cl 409360489 QKGPCKOIUINMOB-UHFFFAOYSA-N 466.994 5.548 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 409410879 RTOFYJLNVOCDHS-UHFFFAOYSA-N 465.358 5.079 0 40 JKAB COc1cccc(-c2cc(-c3cc(F)c(F)cc3OCC(=O)O)nn2Cc2ccccc2)c1OC 585264595 JNZJBMKOMZCKMR-UHFFFAOYSA-N 480.467 5.024 0 40 JKAB CC(C)c1ccc(OC[C@@H]2O[C@@H]3c4cccc(C(C)C)c4OC(C)(C)[C@H]3C[C@H]2C(=O)O)cc1 585265894 VQSBJKUSGQIWLM-DDRRAVBJSA-N 452.591 6.330 0 40 JKAB CC(C)N(CCOc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1)C(C)C 585274494 YZUZYXIUPZMQHI-NDEPHWFRSA-N 472.645 5.119 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@@]4(C)[C@H]3CC[C@@]12C 1076430870 UVZUFUGNHDDLRQ-SZTNIZMPSA-N 490.772 9.253 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN23)c(OC)c1 1505456496 NGWFASPUSHWAMK-QPPBQGQZSA-N 465.347 5.709 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 703972 JLOUNPGXYRUUMF-JOCHJYFZSA-N 492.325 5.015 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(C)c2)cc1 786301 GKBRQHIKGQYYHP-UHFFFAOYSA-N 458.587 5.214 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3cc(C)ccc3C)n2-c2ccccc2)cc1 862955 FPQWJPYOKAQIEQ-UHFFFAOYSA-N 457.603 5.535 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1Cl 914723 OZNZAVAIPVVTMP-UHFFFAOYSA-N 487.046 5.559 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1 925601 IQHWDXLCGQDYFB-UHFFFAOYSA-N 489.641 5.229 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)Nc1ccc(Oc2ccccc2)cc1 1105449 ZPNKCBVCBUGNSO-UHFFFAOYSA-N 483.553 5.505 0 40 JKAB Cc1ccc(C(=O)N2CCc3cc(-c4nc(NC(=O)c5cccnc5)sc4C)ccc32)cc1 1354505 SCOUVSMKMFIHDG-UHFFFAOYSA-N 454.555 5.277 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1OCc1ccc(Cl)c(Cl)c1 1383961 AFIGNAQQZCPXBH-BWWMBTDCSA-N 450.321 5.317 0 40 JKAB Nc1c(Br)cc2oc(-c3cccc4c(Cl)cccc34)nc2c1Br 1831496 IYPQXPFXCBGDHF-UHFFFAOYSA-N 452.533 6.409 0 40 JKAB CCOC(=O)c1ccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1 1851468 JEWBRFPJCDDIOV-UHFFFAOYSA-N 466.257 6.848 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccccc1I 2055620 ZDJSXDTZUXCVFD-UHFFFAOYSA-N 474.685 6.005 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(Cl)cccc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 2084073 JSCULMSKXIFHPG-GFCCVEGCSA-N 454.419 6.635 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc(Cl)c1OCc1cccc(C)c1 2084271 FXCFZANBHQNIPD-LPYMAVHISA-N 465.908 6.110 0 40 JKAB COc1ccccc1-c1coc2cc(OCc3cc(=O)oc4cc(C)c(C)cc34)ccc2c1=O 2093805 ZMZKHOYWSKGHLC-UHFFFAOYSA-N 454.478 5.771 0 40 JKAB biogenic CC(C)Cc1nc2sc3c(SCc4ccc(F)cc4)ncnc3c2c2c1COC(C)(C)C2 2221939 DDDQVJHPQVSGCY-UHFFFAOYSA-N 467.635 6.721 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1ccccc1Br 2254712 MMVIHJSCLFBSLS-UHFFFAOYSA-N 487.180 7.954 0 40 JKAB CCOC(=O)c1c(CN2CCCCC2)n(C2CCCCC2)c2cc(Br)c(O)cc12 2256717 MHNHMKSZGVZIRJ-UHFFFAOYSA-N 463.416 5.777 0 40 JKAB CCCCCCn1c(O)c(C(=O)Nc2ccc(C)cc2Br)c(=O)c2ccccc21 2290360 JJIIITNSCITHKJ-UHFFFAOYSA-N 457.368 5.611 0 40 JKAB Cc1ccccc1-n1c(=O)c2c3c(sc2n2c(SCc4ccccc4)nnc12)CCCC3 2292810 PNRIUKVZMLOCAQ-UHFFFAOYSA-N 458.612 5.574 0 40 JKAB CN(C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)C1CCCCC1 2333598 ZRMXNHWEZJSJNQ-WMZOPIPTSA-N 475.342 6.255 0 40 JKAB CCC(=O)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2 2406551 IPRHITQHNUNMQZ-UHFFFAOYSA-N 451.397 7.619 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2cccc(C)c2)cc1 2453692 WLZZVLLFRJBXKN-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB c1ccc(-c2nc3sc4c(SCc5ccc6c(c5)OCO6)ncnc4c3c3c2CCC3)cc1 2591968 PSHNDCRPKTYXCZ-UHFFFAOYSA-N 469.591 6.416 0 40 JKAB Cc1nn(-c2ccccc2)c(OC(=O)c2c(F)cccc2Cl)c1Sc1ccc(Cl)cc1 2718523 MHUKXUOGKRYRET-UHFFFAOYSA-N 473.356 6.997 0 40 JKAB Cc1nc(Nc2ccc(Br)cc2)nc(Nc2ccc(Br)cc2)c1Cl 2751460 XCLQLUZCNLKXGL-UHFFFAOYSA-N 468.580 6.451 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1cccc(C(F)(F)F)c1 3200737 AAIXVBKXOLQKIG-UHFFFAOYSA-N 458.530 7.175 0 40 JKAB Nc1cc(Cl)ccc1C(=O)O[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 3270199 RALCWJGZENQMSC-IBGZPJMESA-N 483.273 6.131 0 40 JKAB CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(F)cc2)c2ccccc12 3283044 ZQIGHTDWWDNFIH-UHFFFAOYSA-N 457.523 5.206 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)cc1 3287847 JJMCUAOGUPOATQ-LJQANCHMSA-N 462.663 6.785 0 40 JKAB O=C(COC(=O)c1oc2ccccc2c1CSC1CCCCC1)NCc1ccc(F)cc1 3288427 VTWUZIVSLUAMKS-UHFFFAOYSA-N 455.551 5.611 0 40 JKAB O=C(O)CCCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Br)cc1 3864983 RFWWAGZRHAUCRO-SFHVURJKSA-N 494.183 5.144 0 40 JKAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(-c3ccccc3)cc2)C1)c1ccccc1 4258893 WLEQAXPBNZYLGI-HFZDXXHNSA-N 489.575 5.027 0 40 JKAB biogenic,in-vitro CCCCOC(=O)c1cc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)ccc1Cl 5946205 PKXPBNCEDJRFGH-UHFFFAOYSA-N 491.769 5.465 0 40 JKAB C[C@@H](Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccccc1 6140617 MLEJYKTVEPMFGE-CQSZACIVSA-N 473.385 5.911 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2-c2ccccc2)c(Br)c1 6195171 KFPQDKLNFHOTTH-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2c(Cl)cc(Cl)cc2Cl)n1 6238451 BUSKGDNUWJYJCL-UHFFFAOYSA-N 470.761 5.711 0 40 JKAB CCCCCCC1CCC(C(=O)O[C@@H](C)C(=O)c2ccc(C3CCC(CCC)CC3)cc2)CC1 6471896 RIBUMDJPKGRNIT-SREFSNCVSA-N 468.722 8.652 0 40 JKAB O=C(Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2)c1cccc(Br)c1 8445655 HRVMRLDQDVSERH-UHFFFAOYSA-N 489.822 6.547 0 40 JKAB CCc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 8590390 PUIZWYGYQWGEIV-RUZDIDTESA-N 457.501 5.291 0 40 JKAB Cc1ccccc1N1C[C@@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O 8755560 CTKINEFVTLFIJY-QFIPXVFZSA-N 466.585 5.307 0 40 JKAB CC[C@@H](C)c1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8756251 DIABQHLHWFFQKR-IRLDBZIGSA-N 471.576 6.288 0 40 JKAB COc1cccc([C@@H]2Nc3ccc(C)cc3[C@@H](OC(C)=O)C2(C)C)c1OCc1ccc(Cl)cc1 8846815 DLLCLBJQUDFVMK-RRPNLBNLSA-N 480.004 7.033 0 40 JKAB Cc1ccc(C)c(OCCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)c1 8871274 GKEJDRVGRGRCAJ-NRFANRHFSA-N 474.004 6.296 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccccc1Cl 9086083 DTEDWYRLHJRNIE-QFIPXVFZSA-N 450.007 5.962 0 40 JKAB CCn1cc(C(=O)CSc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)c2ccccc21 9095941 QKNWWPRVBAYHOH-UHFFFAOYSA-N 496.036 5.298 0 40 JKAB CCN(CC)C(=O)Oc1ccc2c(=O)c(Oc3ccc(OC)cc3)c(C(F)(F)F)oc2c1 9186429 SOHGHZNUEJNKMQ-UHFFFAOYSA-N 451.397 5.453 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@@H]1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1 9231890 TUMOQCGZBSOWPC-GOSISDBHSA-N 465.347 5.020 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(C)c2C)cc1 9238150 AEDVWHSILSJUJH-XZOQPEGZSA-N 455.587 5.268 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(C(C)(C)C)cc1)N(Cc1cccnc1)C3=O 9240695 SXROAVWDWRNBAP-XMMPIXPASA-N 472.972 6.193 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1c(C(=O)Nc2ccc(F)cc2)oc2ccccc12 9344313 XXGXESGHDPBIIE-UHFFFAOYSA-N 478.523 6.985 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)c(OC)c1 9345916 YRVWQWKRUAXJQE-JWQCQUIFSA-N 472.932 5.161 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1 9354516 UFAQMGFVPYJRJK-UHFFFAOYSA-N 457.621 5.182 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(Oc2ccccc2)c1 9377414 MUXQKWGYHRDIBR-QFIPXVFZSA-N 454.979 5.623 0 40 JKAB CCCn1cc(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(C)cc2)c2ccccc21 9391788 CNFMKYUPPSIOOS-NDEPHWFRSA-N 497.664 6.838 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2ncnc3c2oc2ccccc23)sc2c1CCCC2 9416882 HFXMAKWORRDDAV-CYBMUJFWSA-N 481.599 5.612 0 40 JKAB O=C(CCc1ccccc1)Nc1ccc2c(c1)Cc1cc(NC(=O)CCc3ccccc3)ccc1-2 9425580 RVCACVOYFFPXJO-UHFFFAOYSA-N 460.577 6.400 0 40 JKAB O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N(Cc1ccccc1)Cc1ccccc1 9435957 CLZDTNBLZZJJMT-UHFFFAOYSA-N 486.497 6.258 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(COC(=O)c3c(-c4ccccc4)noc3C)cs2)cc1 9457104 WKIAWZHULZOECF-UHFFFAOYSA-N 461.543 5.711 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@H]2c2c(-c3cccc(OC)c3)n(C)c3ccccc23)cc1 9504934 YTHULJJHSAMSEF-HKBQPEDESA-N 488.587 6.608 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1 9562390 GBURUAAOWVGIAJ-JOCHJYFZSA-N 499.080 5.697 0 40 JKAB COc1cccc(Nc2nc(NCc3ccccc3Cl)nc3c2cnn3-c2ccccc2)c1 9573611 BRKBJVKPSTYWNH-UHFFFAOYSA-N 456.937 5.833 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c2n1 9655005 OWQQXPXVBKMBQT-UHFFFAOYSA-N 472.372 5.106 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1 9661965 VZWQRVVXDALSOI-UHFFFAOYSA-N 460.555 5.288 0 40 JKAB Cn1c(-c2ccccc2)c([C@@H]2c3ccccc3C(=O)N2CCc2ccc(Cl)cc2)c2ccccc21 9668884 VSSMYBNJISUEPH-PMERELPUSA-N 477.007 7.287 0 40 JKAB O=C(c1ccco1)N1N=C(c2ccccc2)C[C@@H]1c1cc2cc3c(cc2nc1Cl)OCCO3 9781707 MNZWRYJLAGTUEB-HXUWFJFHSA-N 459.889 5.244 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cccc(Cl)c4Cl)cc3)nc2c1 10119716 SFMKVSPTEAZKES-UHFFFAOYSA-N 490.184 7.379 0 40 JKAB COc1ccc(NCc2cc3ccc(C)cc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)cc1OC 10273904 GRMJGVJOLBSHFJ-UHFFFAOYSA-N 491.975 5.231 0 40 JKAB C[C@H]1Cc2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2N1S(=O)(=O)c1ccccc1 10326336 ZOIWXVKHNJLGTE-NRFANRHFSA-N 482.605 5.346 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C2C(C(=O)OC)=C(C)CC(C)=C2C(=O)OC)c1Cc1cccc(Cl)c1 11690112 LETCSYZDMIZKKC-UHFFFAOYSA-N 499.991 5.210 0 40 JKAB Cc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccc2c(c1)NC(=O)[C@@H](C)O2 11972196 GNTAWGREVNKFFY-MRXNPFEDSA-N 469.566 5.609 0 40 JKAB C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(OCCOc2ccccc2)cc1 12137133 AVCSFYKYVJYNMQ-QFIPXVFZSA-N 453.538 6.217 0 40 JKAB O=c1c2c(nc(SCc3ccccc3Cl)n1-c1ccc(OC(F)(F)F)cc1)CCS2 12140607 DQSORNISVOOOJG-UHFFFAOYSA-N 470.925 5.725 0 40 JKAB CCCOc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1 12411313 ARDJTIQFHIPHGV-AREMUKBSSA-N 479.001 5.608 0 40 JKAB O=c1/c(=C/C2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2)sc2nc3ccccc3n12 12492826 UNXDLPIZWLYOJT-PQPBAKKCSA-N 484.580 6.044 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3nc(Cc3ccccc3)n12)CCCC4)c1ccccc1 12500035 KUCXQIMMMMNZMX-UHFFFAOYSA-N 470.623 5.784 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)Nc1cccc(Oc2ccccc2)c1 12630745 NJPLKAINRYZUKH-NRFANRHFSA-N 492.626 5.709 0 40 JKAB COc1ccc(NC(=O)[C@@H](Sc2nc(Cc3ccccc3)c(C)[nH]2)c2ccccc2)cc1Cl 12631967 QYCRTYLBHUUEKP-DEOSSOPVSA-N 478.017 6.443 0 40 JKAB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)cc2)n2nc(-c3ccccc3F)nc2N1 12640020 BERKPNWWZMHEHV-NRFANRHFSA-N 460.900 5.060 0 40 JKAB Cc1ccc(-c2noc(CN(C(=O)COc3cc(C)c(Br)cc3C)C(C)C)n2)cc1 12654003 FBVOBJCGDBBSAK-UHFFFAOYSA-N 472.383 5.240 0 40 JKAB Cc1nc(CSc2ccc(C(=O)Nc3nc(CN4CCC[C@@H](C)C4)cs3)cc2)cs1 12797420 XLBFSPCSAQDLNK-OAHLLOKOSA-N 458.678 5.685 0 40 JKAB NC(=O)c1ncc(C(F)(F)F)cc1Sc1nccc(/C=C/c2ccc(Cl)cc2Cl)n1 12956317 JVORPXXGVCQACT-DUXPYHPUSA-N 471.291 5.618 0 40 JKAB C[C@@H](NC(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C)c1cc2ccccc2o1 12973970 SWTMGHUNCOZKTL-MRXNPFEDSA-N 453.560 5.174 0 40 JKAB O=C(CSc1ccccc1C(=O)OCCOc1ccc(Cl)cc1)Nc1ccc(F)cc1 13038419 GVAFVRGPZBFFOR-UHFFFAOYSA-N 459.926 5.446 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccc(OC)c2)cc1 13497975 JUUOHLVAIGJGRA-HHHXNRCGSA-N 492.641 5.531 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ncoc1-c1cccs1 13565405 QNHASBSWELJHLE-UHFFFAOYSA-N 462.550 5.117 0 40 JKAB Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 13954951 NBHLYAMPKPDBTE-UHFFFAOYSA-N 469.418 8.046 0 40 JKAB COc1ccc(-c2nn(-c3cccc(Cl)c3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 13960653 SFWGZRZBSBGCGL-UHFFFAOYSA-N 485.367 6.548 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nn2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1 14153001 ZBZHJGUIUOZMQC-UHFFFAOYSA-N 469.379 5.616 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)c(F)c1F 14275308 JTAMMUQDOQTLNR-UHFFFAOYSA-N 491.491 5.655 0 40 JKAB CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 15659581 LRTZCLWIYGGFAP-DMTYEBIYSA-N 475.544 5.287 0 40 JKAB COc1ccccc1C(=O)Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccc(Br)cc12 15729439 CURJWCMOKQXUJD-UHFFFAOYSA-N 484.733 6.341 0 40 JKAB biogenic CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)C(c4ccccc4)c4ccccc4)c3)nc2c1 16185303 QKVGSMYXFJCOJA-UHFFFAOYSA-N 480.995 8.042 0 40 JKAB COc1ccc([C@@H]2[C@@H](c3ccccc3)N[C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 16216489 CJXWPNYKOJPDKE-SXLOSVNLSA-N 479.623 7.831 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)NCc3ccc(Cl)cc3Cl)cc2)S(C)(=O)=O)cc1 16292251 IKDNLOVICHQTNU-UHFFFAOYSA-N 477.413 5.198 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1sc2ccccc2c1Cl 16525295 PDOGGCXNYIAJBR-UHFFFAOYSA-N 493.991 5.909 0 40 JKAB COc1cccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3-c2ccccc2)c1 16960498 PDTOQJNVGRYCDU-UHFFFAOYSA-N 490.611 6.027 0 40 JKAB CC[C@H](C)c1ccccc1OCC(=O)NCCCCCCNC(=O)COc1ccccc1[C@H](C)CC 18094207 XSHSPEIKEHRHOW-PSWAGMNNSA-N 496.692 5.964 0 40 JKAB Brc1ccc(N2C(c3ccccc3)=NN(c3ccccc3)[C@@H]2c2ccc3c(c2)OCO3)cc1 19117365 IERRSVDKEIOZPT-HHHXNRCGSA-N 498.380 6.565 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)Cc2ccc(Cl)c(Cl)c2)cc1 20011559 SNVOKRKVRRALCW-UHFFFAOYSA-N 499.366 5.410 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 20145497 RCGZLIIZOXQTIN-XYOKQWHBSA-N 463.917 6.321 0 40 JKAB COc1ccc(NC(=O)N[C@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)c(OC)c1 20247500 CHXNJKCFBWLYRS-OAQYLSRUSA-N 464.909 5.318 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccccc4)cc3)nc2c1 20314194 ZLCUENMCNIRRLL-WBNHJWIASA-N 455.583 6.535 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3)nc2c1 20342413 PZLDLQVAAJYREL-IBGZPJMESA-N 456.586 7.323 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20470467 ZHKQYXSIMSEBHA-UHFFFAOYSA-N 455.385 5.306 0 40 JKAB CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(c3ccccc3)Nc3nc4ccccc4n32)cc1OCC 20672284 DEICAPLQSAWEQT-MUUNZHRXSA-N 497.595 6.213 0 40 JKAB O=C(c1ccco1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 21796787 SIFDPIBICPRNEL-UHFFFAOYSA-N 483.959 5.296 0 40 JKAB Clc1ccc(COc2ccccc2CNCCSc2nnnn2-c2ccccc2)c(Cl)c1 22107742 HXGQXQXFXSUTHT-UHFFFAOYSA-N 486.428 5.430 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2cc(C)ccc2C)cc1 22275465 KTYVMNIGJSTMNS-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(C)cc(C)c4)ccc3o2)cc1Cl 22576393 ULNYKZXLFDCPCG-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 22739054 ZDMCVVFRFCNEGO-UHFFFAOYSA-N 482.030 6.531 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 22750220 RAMQPCSBCZFYRU-JOCHJYFZSA-N 492.063 6.193 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@H](Sc1ccc(NC(=O)Nc2ccccc2)cc1)c1ccccc1 22755396 UUMRHZOPWFHJLB-MUUNZHRXSA-N 495.648 7.674 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(Cc3cccc(C(F)(F)F)c3)n2)c(OC)c1 22818756 IGKRQJCMWDIXMN-UHFFFAOYSA-N 498.501 6.319 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1c(-c2ccccc2)csc1C(=O)NCc1ccc(F)cc1 23125924 VUNAICJTTWOJEY-UHFFFAOYSA-N 480.586 5.309 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccc(F)cc3)c3c4n(c(-c5ccc(F)cc5)cn24)CCCC3)cc1 27299993 POOMICYGRLKPCP-UHFFFAOYSA-N 481.546 7.250 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32115243 FZMIGTCLCIHMMD-UHFFFAOYSA-N 493.691 6.450 0 40 JKAB COc1ccccc1[C@@H](CNC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1)N1CCCC1 32902421 DSPPRFYAMRGGFJ-RUZDIDTESA-N 467.569 5.584 0 40 JKAB CCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1cc(Cl)ccc1OC 32957694 PINDPNSSGNTLDK-NRFANRHFSA-N 490.991 5.608 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccs4)cc3s2)cc1C 33000758 HQLBEYNEKYQBSA-UHFFFAOYSA-N 453.614 5.958 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)c(C)c1 33026167 FRTUGCBNUSMZJN-UHFFFAOYSA-N 486.018 5.058 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCc1cc(=O)c2ccc(C)c(C)c2[nH]1 33064355 MQXOETKNIBSVMQ-UHFFFAOYSA-N 454.983 5.281 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2nc(SCC(=O)Nc3c(C)cc(C)cc3C)cc(C)c2c1 33087777 PJXYRQXNDMWCLZ-UHFFFAOYSA-N 485.675 5.230 0 40 JKAB CCOc1c(Cl)cc(C(=O)Nc2ccc(Br)cc2)cc1OCc1ccccc1 33793557 JARXVNIDQAOOIQ-UHFFFAOYSA-N 460.755 6.333 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc(I)cc2)cc1OCc1ccccc1 35059693 RDLSQBNEFHWAKM-UHFFFAOYSA-N 493.728 5.785 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 36649198 UVZUFUGNHDDLRQ-KDZVNPEQSA-N 490.772 9.253 0 40 JKAB biogenic,in-vitro Cc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3C)nnc2-c2ccccc2O)c(C)c1 38176784 KOADKEVZLPAXFF-UHFFFAOYSA-N 462.550 5.435 0 40 JKAB CCCN(C(=O)c1nc(Cl)ccc1Cl)c1cccc(NC(=O)c2nc(Cl)ccc2Cl)c1 40150682 PJVCXNMKPBPDTE-UHFFFAOYSA-N 498.197 6.399 0 40 JKAB O=c1[nH]c(N2CCN(c3ccccc3F)CC2)nc2c(-c3ccc(Cl)c(Cl)c3)csc12 42379793 IOHKVSWFTZPAHP-UHFFFAOYSA-N 475.376 5.424 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 57369503 UMEGXLOQKJLRBW-YJBOKZPZSA-N 450.589 5.322 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 57608260 DYMFFAXJJXDGEW-AREMUKBSSA-N 496.615 5.353 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 59444105 MFCUPZHUOLLGRI-UHFFFAOYSA-N 477.413 5.174 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 67689432 GKJZRRMRMRTVMV-UHFFFAOYSA-N 470.381 5.482 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3ccsc3c2=O)cc1 67689858 LGTNKDLCYUWFLU-UHFFFAOYSA-N 479.627 5.171 0 40 JKAB C[C@]1(c2ccc(Br)cc2)Oc2ccccc2[C@@H]2CC(c3ccc(-c4ccccc4)cc3)=NN21 72333669 GEVVGYVBVICDAI-LMSSTIIKSA-N 495.420 7.533 0 40 JKAB Cc1nc(-c2cccs2)sc1CNC(=O)[C@H]1CCCN(c2ccc(-c3cccs3)nn2)C1 96342641 LGEFQMKRZHIOGB-INIZCTEOSA-N 481.672 5.231 0 40 JKAB CCc1cccc(N2C(=O)N(C(=O)c3ccc(Br)cc3)[C@H]3C[C@@]2(C)Oc2ccccc23)c1 100034115 RTHDPHVZFIGITM-BKMJKUGQSA-N 491.385 6.334 0 40 JKAB O=C(N[C@@H](c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1)OCCc1ccccc1 100079778 CRBVARJCQHMYHF-NDEPHWFRSA-N 477.560 6.079 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2C=C[C@@]24OC(=O)[C@@]5(CC[C@@H](C)[C@H](C)[C@H]52)CC[C@@]34C)C1(C)C 100145149 NCXOPROPMCEOMN-NLWOZGFZSA-N 496.732 7.111 0 40 JKAB CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2cccc(O)c2)C(=O)[C@H]13 100744782 JZCAMJGYCFMTGT-NMZOAHERSA-N 491.628 5.407 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)cc1 102096097 SGGUBRGRTLZBKL-FOVJLYNBSA-N 492.497 6.031 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)O[C@H](C)C(=O)N5CCc6ccccc65)(C4)C2)C3)cc1C 102310834 CVTFJVRKLNALMN-BPXKRKPSSA-N 457.614 5.662 0 40 JKAB CCOC(=O)/C(=C(\O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1)c1nc(C)cs1 102890120 XQCVEYCFEWAQPI-MRCUWXFGSA-N 492.626 5.632 0 40 JKAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CC3)cc1 104699624 CYTALQRBDJPOAI-SDXDJHTJSA-N 497.576 5.537 0 40 JKAB O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1Cc1ccccc1F 106697733 YYZDZQLHHFCSDK-AUWJEWJLSA-N 487.144 5.293 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O)N1CCCC1 107536689 WTMAHRUGXPCAHN-BUVRLJJBSA-N 490.556 5.217 0 40 JKAB O=c1/c(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)sc2nc3ccccc3n12 107844631 KKUHQNMDOJYIFV-JAIQZWGSSA-N 487.795 5.996 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 222561725 NXVCJJXOPBTWKA-LAUBAEHRSA-N 465.421 5.137 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 222648282 KIQVESJIRCXJAI-MRXNPFEDSA-N 493.412 5.075 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 222716032 YTHYWSTUGUJBCZ-HHHXNRCGSA-N 460.593 5.171 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 222943346 XQRIMUIOTOOPTG-CYBMUJFWSA-N 473.803 5.660 0 40 JKAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223117934 CZXHVYCBKWTSNZ-FGZHOGPDSA-N 493.069 5.040 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 223226974 AWJLACXXGKXLCJ-NDEPHWFRSA-N 488.697 5.621 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223273432 QJKQVEOYSDSIIA-VWLOTQADSA-N 483.439 6.069 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 223325019 YGVRWJKOUJPTTC-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB CC[C@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 223362765 FYMXYIYPFHRTMW-PGRDOPGGSA-N 495.085 5.511 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 223412966 SQHYWDJGLAUWJJ-JWQCQUIFSA-N 497.649 5.663 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 223421819 AJJTZFPBURGEJI-YWEHKCAJSA-N 472.629 5.237 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2cccc(Cl)c2)cc1 223564820 FXEGZKUTQGOISB-UHFFFAOYSA-N 491.012 5.734 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223597469 FSAMXWCMYQUHFS-RLWLMLJZSA-N 479.020 5.274 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223808227 XWKLTGNPPWFSGQ-SFHVURJKSA-N 477.045 5.497 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1 223818328 YCIXLFLWEGPOQI-QFIPXVFZSA-N 481.420 5.105 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 223831627 BJTPMEXDJUUQSG-RPBOFIJWSA-N 473.623 6.402 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223914447 ZYUCODCGUFOHEW-FTJBHMTQSA-N 489.044 6.547 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 224054023 DFRHKFVRNJVSNQ-VWLOTQADSA-N 479.020 5.194 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 224273624 IETNLGKMBWDQFQ-HXUWFJFHSA-N 450.604 5.015 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 224495963 UFLAKZPFJOLTIB-RUZDIDTESA-N 483.439 5.702 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224661039 NRKAOCCSQJAALT-HXUWFJFHSA-N 457.014 5.284 0 40 JKAB COc1cc(C)c(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)cc1C(C)C 224668283 CLCUYWMFHBDQED-UHFFFAOYSA-N 476.063 6.874 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 224704350 ONZXISWNAZECMO-NRFANRHFSA-N 467.462 5.665 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c(C)c1 224815475 MLRWPHBVFOGDJY-LJAQVGFWSA-N 498.667 5.690 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4cccc(Cl)c4)CC3)o2)cc1 224921736 HTTPFNRHFYKDLR-UHFFFAOYSA-N 487.987 6.023 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OCC)c(OCC)c1 225219221 LQVULONTQDYUQC-QHCPKHFHSA-N 489.056 5.404 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225267378 RAJYHSFMWCBIOH-OALUTQOASA-N 491.503 6.556 0 40 JKAB CCOC(=O)c1cccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)c1C 225346053 YKJAKHHTXGKCBN-UHFFFAOYSA-N 457.448 5.698 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1F 225369123 CIGKVZTZZAGAJT-SANMLTNESA-N 476.592 5.069 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 225460745 QNVOWCZADREUHW-SANMLTNESA-N 481.011 5.578 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccccc3)no2)n1Cc1ccccc1Cl 225536496 XINZPHVEHFRFJA-UHFFFAOYSA-N 460.946 5.441 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 225604671 HRKFTCGYMQVMRC-JXFKEZNVSA-N 451.394 5.094 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 225684897 YOUIQHVMEJKJSB-JPYJTQIMSA-N 479.448 5.711 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1 225724391 FQHZAKDABFZVFW-UHFFFAOYSA-N 499.017 5.077 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)C1 225979004 HVPSHZKWXCNWCC-IAGOWNOFSA-N 476.065 5.550 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12 247744630 PAYZITFDTRNZCS-QPXUXIHVSA-N 489.358 5.266 0 40 JKAB CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C)[C@@H](O)[C@H]1O 248328867 CDDWAYFUFNQLRZ-GREMKSITSA-N 474.726 5.083 0 40 JKAB endogenous,in-man O=C(c1ccc(CN2CCOCC2)cc1)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257204130 ATDILOMCEXAQML-XMMPIXPASA-N 498.549 5.295 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](Cc3cccc4ncccc34)C2)cc1NCc1cccnc1 257269310 MPKQOKQFILCWHT-OAQYLSRUSA-N 466.585 5.345 0 40 JKAB CCc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)cc1 260836463 PUSBHRCGUVOUQO-OAQYLSRUSA-N 476.642 5.201 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)c2)cc1 260951589 YNVZQLGPKOHCME-OAQYLSRUSA-N 450.604 5.236 0 40 JKAB CCCc1s/c(=N\C(=O)c2cccc(Br)c2)n(CC)c1-c1ccc(C)c(C)c1 408560494 CXNLEQDYNXOMQW-BZZOAKBMSA-N 457.437 6.309 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 408630367 SLLZOQWWNGNCEC-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CC=C[C@@H](C)[C@H]2C1=O 408644169 GXFKOUWTYFQCOL-BDRMCPCVSA-N 499.394 5.209 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(Cl)cc2)c1 408696024 VEDNBCKWWBFDJJ-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2cccc(Cl)c2)c1 408698017 LARZPMCBTWRVKU-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB Fc1ccc(NC(=S)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 408735212 MHODSXJZPXMHHA-UHFFFAOYSA-N 450.542 6.912 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(CSc2ccccc2)cc1 408908214 VRZPSDGSUYCIAV-UHFFFAOYSA-N 455.648 7.832 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1 408918839 PQOXHUIUCRMPJE-PGAZUGQPSA-N 488.381 5.379 0 40 JKAB Cc1ccccc1CSCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 408925100 JIMSHYDBBXWMBC-UHFFFAOYSA-N 475.035 5.630 0 40 JKAB O=C1S/C(=C\c2cc(Br)c(Br)o2)C(=O)N1Cc1ccccc1F 408955585 XTVHSAHPFRMVKO-SDQBBNPISA-N 461.106 5.180 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)C(F)(F)F)c1 408958197 XSLJHOQMHFFSLM-NRFANRHFSA-N 470.438 5.020 0 40 JKAB COc1ccc(Br)c2c1-c1nc(NC(=O)c3cccc4ccccc34)sc1C2 409054996 XBKRQFPKSUYLPI-UHFFFAOYSA-N 451.345 5.891 0 40 JKAB CCCc1sc2nc(SCc3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409112911 CQOWWYYITOWXNH-UHFFFAOYSA-N 475.466 7.307 0 40 JKAB Cc1cccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)c1 409116903 MPHBDXMBPGXITA-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(OCCOc3ccccc3)c2)C1=O 409171326 ZXTNHVHFZOFEGS-JJIBRWJFSA-N 488.565 5.128 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C1=O 409230863 GRJZCLSYQKDALN-RGVLZGJSSA-N 476.392 5.791 0 40 JKAB CC(C)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 409245443 SYNQINNZISIRLC-FQEVSTJZSA-N 450.604 5.421 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccccc1C 409377511 HPGNGNWSEXUIGR-UHFFFAOYSA-N 468.553 6.426 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3c(C)cc(C)cc3C)ccc2Cl)c1 409408239 JOFCXENYDOHJJY-UHFFFAOYSA-N 456.995 5.935 0 40 JKAB Cn1c(-c2ccc3ccccc3c2)csc1=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 575628203 BMLGFDIJYMULIB-UHFFFAOYSA-N 452.423 7.177 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCn4ccnc4C)cc3)CC2)c1 585274116 RQIJILNZZITUSL-HHHXNRCGSA-N 484.040 5.028 0 40 JKAB O=C(NC(=S)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1Br)c1ccccc1 585655907 NPCSAFWCIZMOPL-UHFFFAOYSA-N 469.448 6.044 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)CCC3CCCCC3)CC2)C1 643578837 IWBVNTBWFCDCRT-UHFFFAOYSA-N 482.753 6.863 0 40 JKAB Cc1nnsc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC1CC1)CCCCCO2 643580074 KEJCVMRQXMHZQK-UHFFFAOYSA-N 490.673 5.142 0 40 JKAB CC(C)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 628922 UBRGUWACOIGPLE-UHFFFAOYSA-N 484.621 6.458 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)c(Cl)c4)sc3n2)cc1OC 661355 JRLJBWBDSNIAOP-UHFFFAOYSA-N 453.951 5.777 0 40 JKAB COc1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccccc2Cl)cc1OC 720333 DMHCTQBQZWUUFC-XZOQPEGZSA-N 458.341 5.855 0 40 JKAB CCOc1ccc(NC(=O)c2sc(NC(=O)c3ccccc3Cl)c(C(=O)OC)c2C)cc1 872013 FYWAXZXUYYFDAV-UHFFFAOYSA-N 472.950 5.400 0 40 JKAB COc1cc2cc(CN(C(=S)Nc3ccc(C)cc3C)C3CCCCC3)c(=O)[nH]c2cc1OC 895373 PCBNMLUPFGNARM-UHFFFAOYSA-N 479.646 5.694 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1c2ccccc2CCc2ccccc21 896585 MWLDQKHKEGWUES-UHFFFAOYSA-N 493.592 5.537 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2ncnc3scc(-c4ccc(F)cc4)c23)cc1 957785 UWPMVMASAOLIOF-UHFFFAOYSA-N 467.547 5.405 0 40 JKAB CCOc1ccccc1C(=O)Nc1cc(OC)c(NC(=O)c2ccc(Br)cc2)cc1OC 1324400 UJPJORTYZWGLAI-UHFFFAOYSA-N 499.361 5.370 0 40 JKAB CCc1ccc([C@@H](C(=O)NCc2ccc(OC)cc2)N(C(=O)Cc2cccs2)c2cccnc2)cc1 1354074 GJDOUGWNZSNRHN-NDEPHWFRSA-N 499.636 5.348 0 40 JKAB CCOc1ccccc1N(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCCC1)c1cccs1 1365860 JNYWJXZNGKYXFQ-LJQANCHMSA-N 454.514 5.232 0 40 JKAB O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1ccc(-c2cc(Cl)cc(Cl)c2)o1 1853280 PAMRIMJMSHWLHS-UHFFFAOYSA-N 467.377 6.632 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=O)c4cccc5c(Br)cccc45)c3)oc2c1 2056919 MMLWNHILQZHHKC-UHFFFAOYSA-N 457.327 6.971 0 40 JKAB CCCc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(=O)OC)c3ccccc3n2)cc1 2105992 QLHTYDCQOFHXED-UHFFFAOYSA-N 458.583 6.572 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(Cl)cc1 2119425 DRAQEGJGLHVZEB-UUYOSTAYSA-N 486.376 6.822 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\N=C(c4ccc(C(C)(C)C)cc4)OC3=O)cc2)cc1 2188224 WHPUXEFIGWJWER-ULJHMMPZSA-N 475.566 5.405 0 40 JKAB CCc1cc(OCCOCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)ccc1Cl 2232929 USBICSKPKSWNMK-UHFFFAOYSA-N 478.976 5.384 0 40 JKAB Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 2254288 VVGIFPXCYLWRTG-DNQXCXABSA-N 461.352 6.106 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2c(C)cc(C)cc2Br)cc1 2330593 JPKJHEQVBKXVHQ-UHFFFAOYSA-N 479.374 5.530 0 40 JKAB Cc1cc(C)c2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(F)cc3)sc2c1 2339926 VLMTUUQQCAEXNA-JOCHJYFZSA-N 456.498 5.908 0 40 JKAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(OC)c(OC)c1 2379503 DSDLHAULPMQRBJ-YJNPBZNESA-N 482.561 6.301 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)c1 2438915 IFDCSLBAJOTQBG-UHFFFAOYSA-N 479.627 5.326 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2ccc(Cl)cc2)c1 2443170 DASCUJQMHLWYNP-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccccc4Cl)n(-c4ccccc4)c(=O)c23)C1 2614267 AIPGJHBLBQLIAV-HNNXBMFYSA-N 496.057 5.956 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1C 2626809 XJVYTWNIGFQFIF-SFHVURJKSA-N 490.987 6.221 0 40 JKAB Cc1cc(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c(C)n1Cc1ccco1 2626813 FFRKAOQKUKADSF-UHFFFAOYSA-N 483.520 6.111 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COc1ccc(Br)cc1Cl 2660702 LWLOWUWSXSJKST-UHFFFAOYSA-N 482.680 5.164 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(C)cc2)nc1C 2704573 IZRUSWLZUPYFLB-HXUWFJFHSA-N 474.538 5.101 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)COc2c(F)c(F)cc(F)c2F)sc2c1CC[C@@H](C)C2 2745367 MHLINFSQATVXOU-SNVBAGLBSA-N 459.461 5.012 0 40 JKAB CCCCOc1ccccc1C1C(C(=O)OC)=CN(Cc2ccc(Cl)cc2)C=C1C(=O)OC 2796830 SKROMWUFYVLTMX-UHFFFAOYSA-N 469.965 5.232 0 40 JKAB CCOc1ccc(NC(=O)c2c(N)n(-c3ccc(Cl)c(OC)c3)c3nc4ccccc4nc23)cc1 3260563 KGQYSKKLKGWWSO-UHFFFAOYSA-N 487.947 5.469 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 3286830 SQLYTPINYWKXMY-MRXNPFEDSA-N 473.623 5.006 0 40 JKAB COC(=O)c1ccc(CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2C(F)(F)F)o1 3308670 DVNONBQKXPBELB-UHFFFAOYSA-N 493.894 6.278 0 40 JKAB O=C(CCN1c2ccccc2Sc2ccccc21)N1CCN(c2ccccc2Cl)CC1 3318044 IGMMZCYRZYBYNE-UHFFFAOYSA-N 450.007 5.682 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)cc1Cl 3366479 DPCIWUVOEAMEFH-UHFFFAOYSA-N 489.988 5.808 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1 3469563 KIEFJFKNRGESDH-UHFFFAOYSA-N 493.337 8.055 0 40 JKAB Nn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1-c1cccc(Cl)c1 3472575 QCYBBXYLZHXFPC-UHFFFAOYSA-N 468.007 5.194 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4C)cc3N2)cc1 3584059 GYKCLMWFMSJBAP-HKUYNNGSSA-N 464.875 5.766 0 40 JKAB CCCCCOc1nc(-c2cc3c(c(OCCCCC)n2)CCCCC3)cc2c1CCCCC2 3851626 UPWXNJGAWYNLIN-UHFFFAOYSA-N 464.694 7.819 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 8455876 NVZPDAJZNMZKRY-MOPGFXCFSA-N 471.619 6.027 0 40 JKAB C[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)N[C@H](C)c1ccc(F)cc1 8705442 LUPJSFBYCRJDKC-NEPJUHHUSA-N 461.971 6.102 0 40 JKAB CCn1c(C)cc(C(=O)CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(OC)cc2)c1C 8720433 MNJGHANVJPYEFR-HXUWFJFHSA-N 481.666 5.236 0 40 JKAB O=C(CSC1=NN/C(=C2\C=Nc3ccccc32)N1C1CC1)N(Cc1ccco1)C1=CCCCC1 8745915 SKENMAIVNHAFSS-LVWGJNHUSA-N 473.602 5.223 0 40 JKAB COc1ccc(NC(=O)[C@@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)cc1 8759000 HTLAVROGRIFFHQ-LJQANCHMSA-N 487.987 5.712 0 40 JKAB Clc1ccc2[nH]cc(CCn3c(-c4ccccc4)cs/c3=N/c3ccccc3Cl)c2c1 8771401 GAJXOCRCSWJUFU-XLVZBRSZSA-N 464.421 7.480 0 40 JKAB CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(C)cc3)=NN12 8817425 OUZXEMJJARTDEQ-JOCHJYFZSA-N 454.412 5.503 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3Cl)CC2=O)cc1 8828155 XDRMJCOUFURDTD-HXUWFJFHSA-N 490.003 6.078 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cccc(Cl)c1Cl 8833088 DUYXNDXKEJCFSP-RMKNXTFCSA-N 486.207 7.087 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 8835660 UJURAGIAUJMKGE-UHFFFAOYSA-N 495.604 5.574 0 40 JKAB CCOc1c(Cl)cc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 8869817 FTGWPNJWMMPMKE-LJQANCHMSA-N 498.472 5.519 0 40 JKAB CC(C)(C)c1ccc(Sc2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccccc2)cc1 8873432 GMPGTENVFDFRBJ-UHFFFAOYSA-N 460.624 6.425 0 40 JKAB FC(F)(F)c1cccc(CSc2nc(Cl)cc(CSc3c(Cl)cccc3Cl)n2)c1 8873832 XNVHHDHEKHWGDD-UHFFFAOYSA-N 495.806 8.040 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)cc2-c2ccc(Cl)cc2)cc1 8888284 IUOWQUWWXASUOQ-UHFFFAOYSA-N 456.760 7.060 0 40 JKAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccccc4-c4ccccc4)ncnc32)cc1 9012156 JQGNHQKVOQEROC-UHFFFAOYSA-N 451.555 5.522 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 9056719 QBTIRODKPVINHC-UHFFFAOYSA-N 450.925 7.600 0 40 JKAB Clc1ccc(OCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@H]4c2ccccc2)cc1 9109617 KFDIVMYSZDVWOE-RUZDIDTESA-N 490.950 6.796 0 40 JKAB O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 9203504 VWPLPPZSFGLYLP-UHFFFAOYSA-N 472.324 5.931 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 9281877 XXKMWPLADBPYIQ-RXFWQSSRSA-N 480.948 5.617 0 40 JKAB Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)c(Cl)c1 9293458 QSFQZOGHCVJBDV-FGZHOGPDSA-N 482.758 5.846 0 40 JKAB COC(=O)N1CCc2c(sc(NC(=O)c3ccc(C)c(C)c3)c2-c2nc3ccccc3s2)C1 9325679 DYPXZGCMJDBFIF-UHFFFAOYSA-N 477.611 6.018 0 40 JKAB CCS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1 9384109 IAIBFBQJGQVLMD-UHFFFAOYSA-N 476.579 5.087 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)o1 9465668 FLDCWFKTOZYAHF-QGZVFWFLSA-N 461.543 5.444 0 40 JKAB Clc1ccccc1-c1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@@H]3c1ccccc1 9583844 TWDRXHHWZQNOQO-QHCPKHFHSA-N 460.924 6.884 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)sc2c1CCCC2 9597891 LVZFKKFQAJPKIF-UHFFFAOYSA-N 465.358 6.018 0 40 JKAB CCOC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCN(C(=O)OCC)C2 9639264 DCGWOYIWEIOFHD-UHFFFAOYSA-N 492.597 5.210 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)c(-c3ccccc3)[nH]2)cc1 9674187 WQXKSYAGBBSRQM-UHFFFAOYSA-N 475.570 5.500 0 40 JKAB Cc1ccc(OCCCSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 9805623 UVZOIHXKWGNJSI-UHFFFAOYSA-N 462.640 6.196 0 40 JKAB CCc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(Nc3cccc(OC)c3)c2c1 9847333 LUMACKMIFCKKQH-UHFFFAOYSA-N 452.963 6.036 0 40 JKAB CCOC(=O)c1c(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)sc(C)c1CC 9869992 GXWNISAQWHETBG-HNNXBMFYSA-N 486.537 5.256 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1OC 10039355 YKCVCXGKDCAVEP-AWNIVKPZSA-N 486.977 5.118 0 40 JKAB C[C@H](c1nnc(SCc2nc(-c3cccc(Cl)c3)no2)n1-c1ccc(F)cc1)N1CCCCC1 11416212 WSQXLJLHTZINLC-MRXNPFEDSA-N 499.015 5.949 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCc4ccc(Cl)cc4)c(C)c3cc2c1C 11867411 AJRZYPKOIUKWCD-UHFFFAOYSA-N 451.950 5.718 0 40 JKAB CCN(CC)CCC[C@H](C)Nc1nc(/C=C/c2ccc(OC)c(OC)c2)nc2cccc(Cl)c12 12411604 FWUQJYNVJGGUFG-IDCODDLRSA-N 483.056 6.393 0 40 JKAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1COC(=O)c1nnn(-c2ccc(Cl)cc2)c1C 12415622 XLJDQZGQDWLRHT-UHFFFAOYSA-N 466.925 5.337 0 40 JKAB Cc1ccccc1CCN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccn1C 12477913 BRCDMGWQDZTWRM-HHHXNRCGSA-N 477.674 5.199 0 40 JKAB COc1ccc(-c2csc(NC(=O)CCc3c[nH]c4ccccc34)n2)cc1Br 12620684 GJQNBZDGCLYZBM-UHFFFAOYSA-N 456.365 5.634 0 40 JKAB C[C@H](N[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc(-n2ccnc2)cc1 12629059 IDYLCVJGPIXJRR-XDHUDOTRSA-N 498.936 6.575 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)cc2)cc1 12638495 NURNMLYTLJGYMX-MHZLTWQESA-N 450.538 6.287 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N[C@@H](C)c3ccccc3Cl)CC2)c2ccccc12 12776364 LGQMVHYXNXIDLS-KRWDZBQOSA-N 450.966 5.231 0 40 JKAB COc1cccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2sccc2C)c1 13084684 PSBAPKWFUBDZNG-GOSISDBHSA-N 454.514 5.151 0 40 JKAB O=C(NCc1ccco1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 13124142 GEHMBPUOYMNMCF-GDBMZVCRSA-N 459.255 5.373 0 40 JKAB COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc3ccccc3c2)nc2ccccc2c1=O 13130063 JBZKMWUOGPNPBH-GOSISDBHSA-N 481.577 5.667 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2cc(Cl)ccc2Cl)sc2c1CC[C@H](C)C2 13134027 PNRCFUIDYLIEMJ-RYUDHWBXSA-N 472.459 6.476 0 40 JKAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 13134285 MUTSAPVYQJTJLY-DEOSSOPVSA-N 492.373 5.409 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)sc(C)c1C 13141882 KRFMGKVNPHHLME-UHFFFAOYSA-N 482.587 5.113 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@@H](Sc1nnc(NC[C@@H]2CCCO2)s1)c1ccccc1 13163451 HTNKDJOUALOMKN-KKSFZXQISA-N 450.589 5.327 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(Cl)c(Cl)c1 13164365 SICDCYBTDMBARQ-CQSZACIVSA-N 461.418 5.480 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12 13388952 OXGCGOUYSIJVAQ-UHFFFAOYSA-N 470.381 6.343 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(CCc1cccc(C)c1)Cc1cc2cc(C)ccc2[nH]c1=O 13495934 UYGBZQXFJNIVID-AREMUKBSSA-N 486.664 5.473 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2 13496207 NZOIFJXYKYIPEX-MHZLTWQESA-N 486.612 5.455 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2cccs2)c1 13497408 QLEBGBOMJBNDDH-RUZDIDTESA-N 480.605 5.728 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1OC 13498112 MPIXKPHMEGTHLQ-SANMLTNESA-N 496.604 5.280 0 40 JKAB COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C(C)C)cc2)c1 13759456 TVMSPGBJKIHRHV-AOYPEHQESA-N 477.402 6.823 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@H](C)Oc1ccccc1Cl 13870819 RCGPOTCRNDDDRR-LBPRGKRZSA-N 485.824 6.129 0 40 JKAB Fc1ccc(-c2nnc(SCc3nc(-c4cccc(Cl)c4)no3)n2C[C@@H]2CCCO2)cc1 14094924 FLAURIWXMIVXFV-SFHVURJKSA-N 471.945 5.259 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2Cl)c1C 14155009 AGGAEUAGIJYOGJ-UHFFFAOYSA-N 497.060 5.853 0 40 JKAB C[C@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)N1CCCc2ccccc21 14359615 UNDKQVHWWXPBDF-SFHVURJKSA-N 495.570 6.563 0 40 JKAB CCCCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 14411615 GAYUCGCUOVVVHA-UHFFFAOYSA-N 476.948 5.169 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCCC3 15011322 FGXUPEITTDFMLB-IYBDPMFKSA-N 485.650 5.347 0 40 JKAB CC(C)O[C@H]1CCCC[C@@H]1OC(=O)NCCCCCCNC(=O)O[C@@H]1CCCC[C@@H]1OC(C)C 15133509 ZTDMMRNZJKKLCG-NEWJYFPISA-N 484.678 5.472 0 40 JKAB Cc1ccc(Sc2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1C 16044029 GONYQLFPZWFBBE-UHFFFAOYSA-N 469.450 7.745 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C2CCCCC2)c1 16050490 FBCJYTDYRUYMAK-UHFFFAOYSA-N 484.669 6.875 0 40 JKAB CC1=NN(c2ccccc2)[C@]2(SC(C(=O)c3ccccc3)=NN2c2ccc(C)cc2)c2ccccc21 16292889 YLYLBTBGNWAFAA-SSEXGKCCSA-N 488.616 6.799 0 40 JKAB O=C(NCc1ccc(CNC(=O)c2cccc(C(F)(F)F)c2)cc1)c1cccc(C(F)(F)F)c1 16398750 RBJGRYUJDAKAIH-UHFFFAOYSA-N 480.408 5.584 0 40 JKAB OCCN(Cc1ccccc1)c1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16768365 RSCNCEOHKJDQHQ-UHFFFAOYSA-N 499.412 5.849 0 40 JKAB Cc1ccc(-c2cnoc2NC(=O)CSc2nc(O)cc(-c3cccc(Cl)c3)n2)cc1 16841396 GWOWTPIHIFBVPT-UHFFFAOYSA-N 452.923 5.197 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)C(C)C)CC[C@@]4(C)[C@@H]3CC[C@@]12C 17154451 PUUPGXQPWDWTPH-MEYSWSSYSA-N 456.755 8.596 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2cc(C)cc(C)c2)cc1 19934023 CKMKDVBDURMLRO-HSZRJFAPSA-N 464.631 5.301 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)N[C@H](C)c2ccc(Cl)cc2)cc1)c1ccccc1 20023761 XVYDWMSVBADAIF-MOPGFXCFSA-N 471.022 5.190 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 20458150 QFCLOQUVJPFNOJ-XMMPIXPASA-N 487.021 5.862 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)N[C@H](C)c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 20462665 CDHMCVVYFKYGMH-LJQANCHMSA-N 487.021 5.038 0 40 JKAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 20491666 MDLNBGHWZNHFMG-INIZCTEOSA-N 458.967 5.109 0 40 JKAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3cccc(Cl)c3)c3ccccc32)cc1 20532951 DYURACOVMWXONX-UHFFFAOYSA-N 466.990 5.470 0 40 JKAB C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2F)cc1 20572276 KCPOKYPTHUPWFD-CQSZACIVSA-N 491.560 5.443 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc21 20766431 RYTWPTNAUYBWST-UHFFFAOYSA-N 461.370 5.387 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1c(Cl)ccc2nsnc12 21595500 ZYKCCHPZQJRQGE-WEVVVXLNSA-N 450.734 6.563 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1 21796329 MSFIVPZSZQIGEB-UHFFFAOYSA-N 493.998 5.703 0 40 JKAB Cc1cccc(-c2nnc(-c3ccc(C(=O)N(C)CC(=O)Nc4c(C)cccc4C)cc3)o2)c1 24598311 QDOBCKRLMSQDCA-UHFFFAOYSA-N 454.530 5.040 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608669 UJLFLLWZIYOZRF-UHFFFAOYSA-N 499.032 5.100 0 40 JKAB COc1ccc(-c2nc(CSc3nnc([C@H]4COc5ccccc5O4)o3)cs2)cc1OC 26436634 KACJLSYUNYKYHV-LJQANCHMSA-N 469.544 5.015 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 28208498 TWNUPBLHOHTFJV-UHFFFAOYSA-N 487.021 5.734 0 40 JKAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccon3)nn1-c1cc(Cl)cc(Cl)c1)C2 32088964 PGSOLJMGSTUEBT-UHFFFAOYSA-N 471.300 5.008 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)c3ccc(F)cc3)S2)cc1 32594782 DCLPVNIENUDJJE-ZCYQVOJMSA-N 487.556 5.256 0 40 JKAB COc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4cc(C)cc(C)c4)sc3c2)c1 33019145 UYAQKLIYKHSXSB-UHFFFAOYSA-N 492.626 6.297 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4cc5ccccc5o4)cc3)s2)cc1 39750301 OZMPXFVIAIWQFN-UHFFFAOYSA-N 470.510 5.465 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CCN(Cc2c(F)cccc2Cl)CC1 39773409 MRKWNRGDPSICGK-UHFFFAOYSA-N 450.168 6.290 0 40 JKAB Cc1cc(OCc2nnc(SCc3cc(=O)c4ccc(C)c(C)c4[nH]3)n2C)ccc1Cl 41077347 LNHMUOSOLJWWJT-UHFFFAOYSA-N 454.983 5.107 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 44900748 OUIJGQXZTPBOHT-QHCPKHFHSA-N 487.021 5.667 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)c(OC)c1 59294313 CGKBVAHWUDZVPG-UHFFFAOYSA-N 466.950 5.027 0 40 JKAB O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1nc2cc(Cl)ccc2n1CCCc1ccccc1 62620853 FXOAQZHIZCNCIL-UHFFFAOYSA-N 497.986 5.185 0 40 JKAB Cc1cn(-c2cc(NC(=O)c3ccc(C)c(I)c3)cc(C(F)(F)F)c2)cn1 65743071 WDDHGZLDAZNYLH-UHFFFAOYSA-N 485.247 5.365 0 40 JKAB in-vitro CC1=Nc2c(c(O)nn2[C@H]2CCOC(C)(C)C2)[C@@H](c2ccccc2OCc2cccc(F)c2)S1 95478073 FGZUJVZLUORXEK-WMZHIEFXSA-N 481.593 6.323 0 40 JKAB Clc1ccc(-c2ccc(-c3nn4c(-c5cc6ccccc6o5)nnc4s3)o2)c(Cl)c1 96194035 RXSXRMDXOAVAAS-UHFFFAOYSA-N 453.310 6.833 0 40 JKAB COC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1/C=C/Nc1cccc(Cl)c1 100278158 ZUPHBTDXXWIGQU-CMDGGOBGSA-N 492.837 5.434 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(O)=C2[C@H]1c1cccs1 100426982 CBYNEMMKENIHOJ-UZTOHYMASA-N 466.562 7.205 0 40 JKAB O=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1 101147927 AUSUEGIFSCMRMD-BHDDXSALSA-N 453.325 5.040 0 40 JKAB C[C@@H](OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 102403092 IGPMHNNKMJZQOK-XFHPXECBSA-N 469.006 5.834 0 40 JKAB O=C1/C(=C/Nc2cccc(C(F)(F)F)c2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 102944309 MXGFGXZLCRWWBT-QGOAFFKASA-N 476.376 6.364 0 40 JKAB Cc1ccc(C(=O)[C@]2(C)[C@H]3c4ccccc4OC(=O)[C@]32C(=O)Oc2ccc(Br)cc2)cc1 103020926 GKTYJXHLNRCVOJ-QGUKFAFCSA-N 491.337 5.255 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@H](C)O)cc4)c(Cl)c3N2)cc1 103087699 KRTZIHXNKOXAIQ-DOPJRALCSA-N 478.902 5.811 0 40 JKAB COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)C(C)(C)C)cc1OC 103088072 UMCXYDOHZMTFQE-CYVLTUHYSA-N 473.569 5.901 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)c(Br)cc1O 106712631 PEUVRJZYGYTFML-SOFYXZRVSA-N 489.174 5.707 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1)c1ccc(OC)cc1 113964944 VXQZHUFVSRWWHP-VWLOTQADSA-N 480.630 5.159 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3C)cc2)cc1 138550139 SYAXZRLWJAEPAG-UHFFFAOYSA-N 476.529 5.087 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 139048627 RFTBHYSUHXGXAM-UHFFFAOYSA-N 486.874 5.048 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 139074152 RWMJGISCUGBQJY-UHFFFAOYSA-N 494.975 5.985 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222539144 YAKYPNBEYSROAR-NDEPHWFRSA-N 486.656 5.403 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 222628731 WUQOABJHWWKXLV-AREMUKBSSA-N 497.466 5.948 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 222734982 MTYNCYLZJRBHHI-DEOSSOPVSA-N 491.503 6.556 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)Cc2ccc(Cl)cc2)cc1 222923826 MGIDPZMYBIGBOU-LJQANCHMSA-N 452.957 5.064 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 223258498 LFAURPLANOXQJS-QFQXNSOFSA-N 479.020 5.274 0 40 JKAB CC[C@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223363249 QKZGKJIWBYJDIF-KSFYIVLOSA-N 499.048 5.342 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 223485844 GQUYWNDCJXLMDZ-HFZDXXHNSA-N 495.088 5.987 0 40 JKAB CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223501460 NKYKJDXBWBWTMC-MHZLTWQESA-N 497.010 5.335 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 223529042 MDCGXRASSLTICN-OAQYLSRUSA-N 499.866 6.056 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 223564898 QXVCJLGXJYJDTB-JOCHJYFZSA-N 465.034 5.436 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC(C)(C)C)cc1 223578208 JNRYDFNQPIPYDN-HSZRJFAPSA-N 477.476 6.211 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)cc1 223584837 ANRVADDKQBLGSA-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 223596872 HXCLFPIHVCOEMY-QDPGVEIFSA-N 491.075 6.054 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1cccc(Cl)c1Cl 223712851 BRMXNMBJLQGGMF-UHFFFAOYSA-N 463.342 5.298 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223871387 KGIIOXWULJGNFS-KAYWLYCHSA-N 462.578 5.908 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c1 223926350 FKNCZNAHYQNSLO-IZLXSDGUSA-N 495.652 5.194 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 223966106 PINBOEQIJMMYJP-SFHVURJKSA-N 499.438 6.002 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C)cc1 223993081 QPLDGKANDXKGGW-OUTSHDOLSA-N 486.656 5.491 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 224017525 XCOXCECQOXXOEN-CQSZACIVSA-N 471.812 5.358 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 224049097 YNNOMJPSBDJKDE-INIZCTEOSA-N 451.007 5.044 0 40 JKAB Cc1cc(C)cc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 224073985 KAQOMKGZXGERKP-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1ccc2ccccc2c1 224313471 ZWVXYDIISCJWOP-UHFFFAOYSA-N 452.337 6.987 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 224356200 RQDNHKIPFFYKAA-MHZLTWQESA-N 476.592 5.151 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224472346 MSZDTXQFPOVQPC-XZOQPEGZSA-N 498.961 6.722 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224522338 OUYFSFSMGLEGRA-IZZNHLLZSA-N 469.614 5.129 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1COc1ccc(-c2ccccc2)cc1 224556719 QSINUOXJVAWXFD-UHFFFAOYSA-N 487.983 7.246 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224632866 WKQHZLFNZYMVGW-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224755966 VMFGGBOWMXPMEB-HHHXNRCGSA-N 493.047 5.664 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)cc1 224848266 FWCJSMAZRVGRJL-CLJLJLNGSA-N 486.597 5.075 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(-c3ccccc3)c2)N1CCCNc1ccccc1 225059184 IAXMMCHTJIQJNC-IZZNHLLZSA-N 453.615 5.347 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(Cl)cc1 225067983 LGEZEWGVHQZPSE-XMMPIXPASA-N 473.082 5.997 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 225088473 ZZFXEDWSGYGCMX-VQTJNVASSA-N 461.071 5.853 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1c(Cl)cccc1Cl 225128891 DBAZKQYNKLUAJY-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 225136088 DJDYZXSNJYKSKB-DLBZAZTESA-N 467.462 5.559 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 225226068 NHOJLVOGDHMDQN-OAQYLSRUSA-N 467.462 5.560 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2C)cc1 225338899 HGYRBPIRASVSBH-ATWSJQDYSA-N 480.633 6.350 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)CCc2c(Cl)cccc2Cl)c1 225362512 HZICVBRRAIDAJN-UHFFFAOYSA-N 450.749 7.019 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1C 225488845 KAKFPLYLARSHRQ-HHHXNRCGSA-N 460.593 5.233 0 40 JKAB C[C@@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)C1 225529158 GVUIINPMYZNSIM-WOJBJXKFSA-N 489.487 6.801 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1)Nc1ccccc1 225532697 KJHFDGIVYJHNEJ-CLJLJLNGSA-N 473.646 5.390 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225542974 BXHMULBQLHKKJJ-GJZUVCINSA-N 450.667 5.947 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1OCC 225550939 XQGCRSUYVAQGIT-IBGZPJMESA-N 475.029 5.012 0 40 JKAB Cc1ccc([C@@H](NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c2ccccc2)c(C)c1 225876652 GECKWVFUZGUPAK-NDEPHWFRSA-N 478.658 5.372 0 40 JKAB Cc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225978411 DQMXQQZXCQWUGK-UHFFFAOYSA-N 475.637 5.285 0 40 JKAB COc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225979315 MAHBNHOWUFEIMC-QGZVFWFLSA-N 474.074 5.173 0 40 JKAB CC1(C)Oc2ccc(-c3ccccc3)cc2[C@@H]2O[C@H](CC(=O)N(CCO)Cc3ccccc3)CC[C@H]21 257283760 OZTWOBXPIXUMHA-NSROOHRNSA-N 485.624 5.772 0 40 JKAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(Cl)cc2)C1)N1CCCCC1 257326457 WXHCMMVZPVJDEE-SANMLTNESA-N 489.443 5.697 0 40 JKAB CCCC[C@@H](CC)CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 260848784 QDVKUEDTIKDOHV-CJFMBICVSA-N 486.678 5.273 0 40 JKAB COc1cccc(Oc2ccc(NC(=O)COc3ccc(C4SCCS4)cc3)cc2)c1 408569695 PMPDNSYFJOKHNF-UHFFFAOYSA-N 453.585 5.984 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NC1CCCCCCC1 408612621 SZDYFHIBARQBLY-UHFFFAOYSA-N 483.461 5.413 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3cccc(OC(C)C)c3)cc2)S(C)(=O)=O)cc1 408616493 GVIIZGDZVDTZNY-UHFFFAOYSA-N 452.576 5.001 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 408663950 IFGSBFGMZHZAFB-UHFFFAOYSA-N 494.931 5.236 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C(=O)c3c(-c4ccc(C)cc4)cc4ccccn34)ccc21 408679919 WSVMQZKDKBYPFE-UHFFFAOYSA-N 471.560 6.864 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2cccc(Cl)c2)c1C 408693753 CZQJJJYMWFCKJO-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(Br)cc2)c1C 408696375 APEYNEHPZVESPG-UHFFFAOYSA-N 497.396 6.719 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nn2-c2cccc(C)c2)cc1 408699380 WNDKGYNQLKFHSV-UHFFFAOYSA-N 487.559 6.258 0 40 JKAB O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 408920001 GEMKFEIOUFWIRG-JMIUGGIZSA-N 456.256 5.696 0 40 JKAB CN1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)N(C)C1=S 409037726 YSMGNQCLFQAXNB-MOSHPQCFSA-N 467.388 5.211 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)c(-c3ccccc3)s2)cc1Br 409054110 MSCGDYUINKXKHJ-UHFFFAOYSA-N 483.362 6.640 0 40 JKAB O=C1/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)NC(=S)N1C1CCCCC1 409092724 WARVKYZKYRFVMF-JAIQZWGSSA-N 495.859 6.616 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1ccc(C)cc1 409122401 XZRIGEZVZKXSHU-UHFFFAOYSA-N 454.408 6.964 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N(Cc1ccccc1)Cc1ccccc1 409135780 SGFWPHLUJAZQKQ-XSABZLCWSA-N 498.670 7.826 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc3ccccc23)C1=O)Nc1ccc(Br)cc1 409157117 HSLPTBKKSRGAAH-XDHOZWIPSA-N 467.344 5.277 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1ccccc1Cl 409177715 CHAVMSWRNIYMOU-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(ccn4Cc4cccc(F)c4)c3)C2=O)c1 409246217 GMHGMRMHEQOMQX-MFKUBSTISA-N 499.567 5.812 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@H]2C[C@H](O)[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C 521205736 FPALOOPZBKHSKG-CYCHHMRHSA-N 462.715 5.081 0 40 JKAB Cc1c(C(=O)Nc2nnc(-c3ccc(Cl)cc3F)s2)oc2ccc(Br)cc12 526052312 XMCGJEQZIYBVQS-UHFFFAOYSA-N 466.719 6.067 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2noc3ccccc23)[C@@H](C(C)C)COc2ccccc2C1=O 643584703 VDZNSSNSMPTURE-RUZDIDTESA-N 491.632 5.339 0 40 JKAB COc1ccc(-c2nc(-c3cc4ccccc4nc3N(C)C)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547201055 SOEGIERSVWJPAC-UHFFFAOYSA-N 468.513 5.001 0 40 JKAB CC(C)(C)c1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(Cl)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 2037872714 BIYBIZHGYHLQES-BAMDZGJYSA-N 458.982 6.035 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 677191 FCJDYEPBECXKIP-UHFFFAOYSA-N 451.235 5.974 0 40 JKAB C[C@H](NC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F)c1ccccc1 867015 WVCYMMICQFYOKM-ZLIFDBKOSA-N 466.866 5.827 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc(C(=O)Nc2cccc(Cl)c2)c1C 871327 FFIWFVYXROVNKD-UHFFFAOYSA-N 493.368 5.420 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)Nc2ccc(F)cc2)cc1 884219 BGKZJJPBGMYHFI-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)n2Cc2ccccc2)cc1 916318 UMAAXKZWMZHCNK-UHFFFAOYSA-N 458.587 5.253 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2cccc(Cl)c2)cc1 1055431 OHTFHVFMMWSTKP-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCCc1nc2sc3c(SCC(=O)Nc4cccc(C)c4)ncnc3c2c2c1CCCC2 1254519 OLICJWCGNAYJSS-UHFFFAOYSA-N 462.644 6.110 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCCO2 1333510 JQQBTOFYOVLNJF-VWLOTQADSA-N 494.588 5.495 0 40 JKAB CC[C@H](C)C(=O)N1CCc2cc(-c3nc(NC(=O)c4ccccc4Br)sc3C)ccc21 1366815 OVSLGHCLVVOFNK-AWEZNQCLSA-N 498.446 6.069 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccs3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 1371283 JIANSEKWRCQTOJ-UHFFFAOYSA-N 451.979 6.094 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)cc1 1377355 STJNJQWJDGBDFU-CYBMUJFWSA-N 451.617 5.627 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl 1995050 ICBSSMAHFAXRFV-UHFFFAOYSA-N 499.707 6.305 0 40 JKAB Cc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@H](C)C3)c2ccccc2n1 2086159 GBNMLQNMHDIVPV-SFHVURJKSA-N 498.648 7.214 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc4ccccc34)N2C(=O)CN1Cc1ccccc1F 2104424 UDROQVHJDNPRGO-FIBWVYCGSA-N 489.550 5.345 0 40 JKAB biogenic CCCCCCc1cc2c3c(c(=O)oc2cc1OCC(=O)c1c(C)n(C)c2ccccc12)CCC3 2109656 RSCWFFAOSBKVIO-UHFFFAOYSA-N 471.597 6.466 0 40 JKAB biogenic COc1ccc(-c2cc(-c3ccc(F)cc3)c3c(N)c(C(=O)c4ccccc4)sc3n2)cc1 2201393 BQOGZDVBRDMWQE-UHFFFAOYSA-N 454.526 6.591 0 40 JKAB Cc1cccc(NC(=O)CSc2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)c1 2201443 KZEBHERSWNPFCX-UHFFFAOYSA-N 492.648 6.643 0 40 JKAB Clc1cccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2Cc2ccco2)c1 2228868 TWECCGLKXGQXBJ-UHFFFAOYSA-N 450.778 6.839 0 40 JKAB CCCCOc1cccc(-n2c(N)c(C(=O)NCc3ccccc3OC)c3nc4ccccc4nc32)c1 2390216 HYJDFLSGRDCGKS-UHFFFAOYSA-N 495.583 5.273 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)c1 2409599 QEKDQEMRPRYHLV-HXUWFJFHSA-N 466.946 5.750 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)o2)cc1 2439135 ZFBABBJJXFUCEW-UHFFFAOYSA-N 490.423 5.364 0 40 JKAB O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(I)cc1 2648573 USQNSNYYAVJLIA-UHFFFAOYSA-N 489.153 5.346 0 40 JKAB COc1ccc(C(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 2653527 LORTVZZBPQWQAM-UHFFFAOYSA-N 480.995 7.304 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)c1C 2655027 WHZURWLMGBTIBK-LBPRGKRZSA-N 484.401 5.882 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccccc3)nc1SCC(=O)Nc1ccc(Cl)cc1)O2 2692257 ZCCSPDKIOFMVEP-UHFFFAOYSA-N 473.985 6.533 0 40 JKAB FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5)CC4)ncnc32)c1 2714189 YJEGPADMISOJHS-UHFFFAOYSA-N 499.540 6.433 0 40 JKAB O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccco2)oc1SCc1ccccc1F 2721880 UTRHKQDFYWHDPO-UHFFFAOYSA-N 494.363 5.961 0 40 JKAB aggregator CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)sc2c1CC[C@@H](CC)C2 2749990 JBORIDYHGPYAHB-LJQANCHMSA-N 498.648 7.216 0 40 JKAB CCOc1ccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)cc1 2890218 AZGHQGRZLNZADD-QFIPXVFZSA-N 497.473 5.100 0 40 JKAB O=C(Nc1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 3028402 ZBUNYIDSBLCFSI-UHFFFAOYSA-N 454.140 6.805 0 40 JKAB O=c1oc(-c2ccccc2Oc2ccccc2-c2nc3ccccc3c(=O)o2)nc2ccccc12 3144213 OZTDBWOKDNFYRJ-UHFFFAOYSA-N 460.445 5.816 0 40 JKAB O=C1c2ccccc2C(=O)N1CCSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 3290830 VXSLVLXPXLPUNB-UHFFFAOYSA-N 496.636 5.916 0 40 JKAB O=C(CCCSc1nc2ccccc2s1)Oc1ccc(C(=O)c2ccc(F)cc2)cc1 3386932 MZSKWWIPKSPWQD-UHFFFAOYSA-N 451.544 6.144 0 40 JKAB O=C(CSc1nncs1)Nc1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1 3407022 QFXOJTULIMEDAT-UHFFFAOYSA-N 490.326 5.843 0 40 JKAB CC(=O)Nc1cc(-c2ccc(Br)cc2)nn1-c1nc(-c2ccc(F)cc2)cs1 3764178 HMQLHQXJSDWMEE-UHFFFAOYSA-N 457.328 5.523 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C2CCCCC2)cc1 6089951 UPRRNPFPGPTYFV-UHFFFAOYSA-N 463.647 6.075 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2ccc(C)cc2)cc1 6089996 POQFMIQYOSOHIX-UHFFFAOYSA-N 487.629 5.626 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3c3cccnc3)cc2)cc1 6348633 RVKRPDDAWREFJD-VWLOTQADSA-N 479.602 5.037 0 40 JKAB CCCSc1nnc2c(n1)O[C@H](c1c[nH]nc1-c1ccccc1)N(C(=O)CC)c1ccccc1-2 8397726 NFLDWMKKAQWXOJ-XMMPIXPASA-N 472.574 5.265 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](CC(C)C)n2nc(SCc3ccccc3C)nc2N1 8594863 DEQIDYVMOSCYNM-QHCPKHFHSA-N 475.662 6.421 0 40 JKAB CCCCN(CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1 8649008 LRRKRMAXGOEXSF-HHHXNRCGSA-N 471.472 7.658 0 40 JKAB O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)N1C[C@@H]1COc2ccccc2O1 8741765 QOQBVIULKLYVTB-CJAUYULYSA-N 475.595 5.015 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCc1ccccc1OC 8762452 VLFQMKZTSLDDIE-GJMCBJSESA-N 457.655 5.745 0 40 JKAB biogenic Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c(C)cc1I 8831338 XXEJBPCPAIRHOB-VMPITWQZSA-N 470.763 5.088 0 40 JKAB O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 8831957 OXWIFPDGSUQILV-UHFFFAOYSA-N 463.320 6.992 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 8832680 NPFKHLWDASXUIM-WKOYGUFESA-N 455.385 7.284 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1 8835809 XULXAKAQBAWKCE-UHFFFAOYSA-N 498.446 6.072 0 40 JKAB O=C(O[C@H](CSc1nccn1-c1ccccc1)C(F)(F)F)c1cccc(C(F)(F)F)c1 8857263 YNHNCSUNGYEZNK-MRXNPFEDSA-N 460.399 5.771 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CSc3ccccc3)n2-c2cccc(C)c2)c1 8871581 YUFROMBRVKBRJJ-UHFFFAOYSA-N 460.628 5.907 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1 8872054 BFHNRDHQMPYHTF-UHFFFAOYSA-N 464.546 6.455 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1cccc2ccccc12 8921046 BHMSXWIBPYRXAC-MHZLTWQESA-N 486.365 5.610 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12)Nc1ccc(Br)cc1 8926557 GIYWXARTYRFGOJ-UHFFFAOYSA-N 484.806 6.444 0 40 JKAB Cc1c(CC(=O)N2CCC[C@H]2C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 8952598 AKQCCBGXRNNPLS-NRFANRHFSA-N 479.916 5.095 0 40 JKAB biogenic C[C@H](C/C=C/CSc1nc2c(c(=O)[nH]1)[C@@H](C1CCCC1)Cc1ccccc1-2)c1ccccc1 9046800 NTRWOKLMPLFBHI-NKOIWJIPSA-N 456.655 7.109 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@H](C)Sc3nnc([C@H](C)Oc4ccc(F)cc4)o3)n2)cc1 9049694 LXCRKMZKVKJELV-GJZGRUSLSA-N 498.605 6.154 0 40 JKAB Cc1cc(I)ccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 9063701 JLKZKCDGBCKOCF-UHFFFAOYSA-N 486.756 5.243 0 40 JKAB COc1ccc(CNC(=O)Cc2c(C)c3cc4c(-c5ccc(F)cc5)coc4cc3oc2=O)cc1 9199197 QMEANHIIGBEZLE-UHFFFAOYSA-N 471.484 5.521 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9210436 QLMCTJYHJOFIHO-GBXCKJPGSA-N 450.947 6.033 0 40 JKAB CCN(CC)CCCNc1nc(SC)nc2c1sc1nc(-c3ccco3)c3c(c12)CCC3 9274040 YSECCRWYZIQZGC-UHFFFAOYSA-N 467.664 5.854 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)C1 9367594 KUQYNHOYCFIEAR-GOTSBHOMSA-N 476.642 5.196 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)Cc1cccc3ccccc13)CC2 9391248 RCNUTTZXVZDYIV-MHZLTWQESA-N 485.555 5.744 0 40 JKAB COc1ccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2ccc(C)c(C)c2)cc1OC 9427674 VGBQJETUQWOSEN-UHFFFAOYSA-N 456.542 5.318 0 40 JKAB Cc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSCc2ccccc2)cc1 9443945 FXVJIHMXROMDLX-DEOSSOPVSA-N 479.443 6.369 0 40 JKAB Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccccc2O)on1 9597901 ZHSJQCMCYYEWFU-UHFFFAOYSA-N 457.317 5.468 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccc(F)cc2)cc1OC 9599150 HWYNGRPJXBDWPQ-UHFFFAOYSA-N 455.555 5.076 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CCC(C)C 9751471 FUKISSTWDMRNNN-UHFFFAOYSA-N 493.585 5.096 0 40 JKAB O=C(CC1(Cc2nc3ccccc3s2)CCCC1)OCc1cc(=O)n2c3c(sc2n1)CCCC3 9960563 WJXXPGDCRXEHJY-UHFFFAOYSA-N 493.654 5.481 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1C1CCCC1)C(=O)NC12CC3CC(CC(C3)C1)C2 10142072 JZDPOCHTYRYANV-BTVKBFDZSA-N 451.636 5.077 0 40 JKAB CC(C)(C)c1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1 10313786 XXPRWDWXCNZZFP-UHFFFAOYSA-N 487.021 5.835 0 40 JKAB Cc1ccc(C)c(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c1 10337263 MKQQCKXCLHSGCQ-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB Cc1cccc(C)c1NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10371119 LVXIYUNORVUHCB-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)c1ccc2[nH]cnc2c1 10556404 GEZQVBCNQVIPTC-UHFFFAOYSA-N 455.949 5.400 0 40 JKAB CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 11666687 HAJUGEUHVOQGPR-FKBYEOEOSA-N 484.499 5.478 0 40 JKAB CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(C)C5CCCCC5)cc4)ccc1c23 12140053 ZVOIYULDABXTAF-UHFFFAOYSA-N 491.613 5.025 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 12476194 DRPBEZUQRPLVBT-AREMUKBSSA-N 480.630 5.501 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)Nc1ccc(Oc2ccccc2)cc1 12490984 DGOUVPUKJBIMKF-UHFFFAOYSA-N 487.610 5.741 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccc(Cl)cc3[nH]2)c(C)n1Cc1ccc2c(c1)OCO2 12542217 MENLINGRWYCLIC-UHFFFAOYSA-N 453.951 5.387 0 40 JKAB Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 12542912 DMPPYODUHCVRBX-IZZNHLLZSA-N 468.601 5.116 0 40 JKAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cnc2c(cnn2Cc2ccccc2)c1 12547761 OYOOHTPBDHDESV-UHFFFAOYSA-N 450.527 5.108 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)CSc3nc4ccccc4[nH]3)n(-c3ccccc3)n2)cc1C 12564782 AHNAHLIRLNFTFS-UHFFFAOYSA-N 467.598 6.072 0 40 JKAB C[C@H](Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 12661110 NFNJWBLTCANIGN-SBNSQYLKSA-N 476.970 7.266 0 40 JKAB Cc1nc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)sc1SCC(N)=O 12855711 KLSZLYXMXBUNQD-UHFFFAOYSA-N 468.991 5.150 0 40 JKAB Cc1oc2cc(OC(=O)CSCc3ccc(F)cc3)ccc2c(=O)c1-c1c(F)cccc1Cl 12920355 GWBXNMZAYVHIPT-UHFFFAOYSA-N 486.923 6.539 0 40 JKAB O=C(OCc1cc(-c2ccco2)on1)c1ccc(Cl)cc1NCc1cc(-c2ccco2)on1 12922269 OEKMTJFNNSROQJ-UHFFFAOYSA-N 465.849 5.805 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1cccs1 13042354 CJJKYYSYIABMNK-LVXARBLLSA-N 476.642 6.486 0 40 JKAB C[C@@H]1CCCCN1C(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@@H](C(C)(C)C)C3 13065326 QUXZZBGMEDFFCX-NVXWUHKLSA-N 457.709 6.213 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c2n1 13148916 UGSBLUFTHTZPDC-UHFFFAOYSA-N 464.563 6.828 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccc(F)cc2)c1C 13424296 WBVXBGYJZMEWJH-UHFFFAOYSA-N 481.332 5.794 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500949 RIFMHJCMXTULQT-VWLOTQADSA-N 498.656 5.476 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4cccc(Cl)c4C)cc3c2)S(C)(=O)=O)cc1 13584187 GWARGLUAYDIJLH-UHFFFAOYSA-N 499.057 6.390 0 40 JKAB CCN(c1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1)S(=O)(=O)c1ccc(SC)cc1 13648660 OXNFZTGECARHCV-GOSISDBHSA-N 466.628 5.215 0 40 JKAB Cc1ccc(C)c(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)c1 13649742 PZWMAGNZHVLQRD-QFIPXVFZSA-N 478.658 5.674 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)c2C)cc1 13673480 GREHUCBYAAQSDA-FQEVSTJZSA-N 464.631 5.893 0 40 JKAB Cc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 13769918 ROZGAIUCOJPQBJ-HYBUGGRVSA-N 463.331 5.729 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cc3c(F)cccc3Cl)n2)cc1OC 13960504 VTCAPMUEURKVJG-UHFFFAOYSA-N 482.939 6.092 0 40 JKAB CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(C)c4OC)c3)nc2c1 14269703 AGFBSNFPHSRXSS-UHFFFAOYSA-N 459.571 5.809 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Br)c(C)n3)o2)cc1Cl 14270740 OJGDYCISNFHOBG-UHFFFAOYSA-N 464.772 5.501 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc1OC 14270862 FPYFGTOVWMYPAD-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)c(C)c1 14275848 DHXVBCXPWGOKSF-ZRDIBKRKSA-N 488.617 5.003 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)cc2Cl)CC1 14277297 ZTPLIDQAUHBFLC-UHFFFAOYSA-N 494.060 6.282 0 40 JKAB O=C(CSc1ccc(C(F)(F)F)cn1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 14897502 VWADOJDPCMAQRB-UHFFFAOYSA-N 486.563 5.153 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)cccc2c1=O 15057394 WBBAHGQQGDSDSZ-MRXNPFEDSA-N 495.453 5.971 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C\c1ccccc1OCc1cccc(I)c1 15307039 UFZBIILNJDLZPI-ZHZULCJRSA-N 481.289 5.215 0 40 JKAB O=C(OCc1cccc(Cl)c1)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CC2 15978929 OOYBHOQLFGIMHL-XMHGGMMESA-N 460.360 7.385 0 40 JKAB CC(C)(C)C1CCC(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)CC1 15981684 RBVVUCXGRYQKOS-UHFFFAOYSA-N 460.039 6.825 0 40 JKAB COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)NC2CCCCC2)cc1OC 16227323 LRWOTBVXVBDTIK-JOCHJYFZSA-N 484.662 5.070 0 40 JKAB Cc1c(NC(=O)c2ccc(F)cc2)cc(NC(=O)c2ccc(F)cc2)cc1Sc1ccccc1 16249867 FAOAGUQTWPZBCW-UHFFFAOYSA-N 474.532 6.929 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1cccc(F)c1 16284549 QKYMEHBNMYQHEY-UHFFFAOYSA-N 455.518 5.148 0 40 JKAB C[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 16322428 XVSSTDPSWXXBPZ-MRXNPFEDSA-N 461.008 5.284 0 40 JKAB Nc1c(C(=O)Nc2cccc(Cl)c2Cl)sc2nc3c(cc12)CN(Cc1ccccc1)CC3 16479900 BRBIUGWWXBKLFN-UHFFFAOYSA-N 483.424 5.996 0 40 JKAB Cc1ccc(SCc2nn(CC(=O)Nc3cc(C)ccc3C)c(=S)n2-c2ccccc2)cc1 16769381 ZISVTFVCUPYNLS-UHFFFAOYSA-N 474.655 6.260 0 40 JKAB CCOc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccccc2Cl)cc1 16789162 MRJSKZYKBFPFSY-UHFFFAOYSA-N 461.978 6.155 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3Cc3ccco3)c(C)o2)cc1 16991599 CBCGNIKOOZEKAN-UHFFFAOYSA-N 459.527 5.302 0 40 JKAB O=C(COc1cccc2ccc(N3CCC(Cc4ccccc4)CC3)nc12)Nc1cccc(Cl)c1 17178739 RFFARJCUJCJUBP-UHFFFAOYSA-N 486.015 6.365 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3cc(C)c(Cl)c(C)c3)n2)cc1Br 17208272 GQOVFYMPPVCNMT-UHFFFAOYSA-N 481.799 5.869 0 40 JKAB O=C(Nc1nnc(C2CCCCC2)s1)c1cccc(C(=O)Nc2nnc(C3CCCCC3)s2)c1 18194950 KNJAVTLDOBGQNV-UHFFFAOYSA-N 496.662 5.990 0 40 JKAB CCc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3N2)cc1 19894441 JCKDKTYLRSZZBV-DNQXCXABSA-N 497.565 5.064 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2cccc(Cl)c2C)N(C)S(=O)(=O)c2ccccc2)cc1 19935961 SDYYHJREKZRHHG-HSZRJFAPSA-N 472.994 5.048 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccc(Cl)cc3)ccc2C)cc1C 20105003 GIYIWZHMEPOJOP-UHFFFAOYSA-N 456.995 5.338 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2cccc(Cl)c2C)cc1 20236444 QRMIPHZJKXMGFT-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB Cc1ccc(N2CCN(CN3C(=O)S/C(=C/c4ccc(OCc5ccccc5)cc4)C3=O)CC2)cc1 20265928 ACPHSWHAIZUMSZ-ZXVVBBHZSA-N 499.636 5.390 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1)c1ccc(OC)cc1 20459149 HLMPQXKSALMOEZ-AREMUKBSSA-N 480.630 5.159 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 20460538 DRCBCDBJLFAWEE-FQEVSTJZSA-N 462.930 5.076 0 40 JKAB O=[P@](c1ccccc1)([C@H](c1ccc(Br)cc1)N1CCCCC1)N1CCCCC1 20530043 JTEKCZDZHMSEAY-QDPGVEIFSA-N 461.384 6.023 0 40 JKAB Cc1ccc(CNc2nc3c(-c4cccc(C(F)(F)F)c4)nnn3c3ccc(Cl)cc23)cc1 20859621 ONHVTKGKILWPFB-UHFFFAOYSA-N 467.882 6.537 0 40 JKAB C[C@@H](NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 22535743 AFOHDTFYLUXKLZ-MRXNPFEDSA-N 495.403 5.201 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)C2CCCCC2)c(C)c1 22536096 YMCQGJOVNYCSDA-XMMPIXPASA-N 484.706 5.738 0 40 JKAB Cc1cccc(-c2cc(-c3cccc(C)c3)n(-c3nc(-c4ccccc4)cc(C(F)(F)F)n3)n2)c1 22706415 JNQOLMREPSONDD-UHFFFAOYSA-N 470.498 7.299 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2c(OC)cccc2OC)cc1 22746078 NGSYUERYMIDYKI-UHFFFAOYSA-N 488.367 6.034 0 40 JKAB CC(=O)Nc1cccc(NC(=O)CSc2nnc(C(C)C)c3cnn(-c4ccc(C)c(C)c4)c23)c1 23137825 OJRVBVKLYWNNTJ-UHFFFAOYSA-N 488.617 5.245 0 40 JKAB CC(=O)N(c1nc(CN2CCC[C@H](c3nc4ccccc4s3)C2)cs1)c1cccc(C)c1C 23989997 VLCBUHYCUJGANC-FQEVSTJZSA-N 476.671 6.434 0 40 JKAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C/C(=O)N1CCC[C@H]1c1cccnc1 24761959 FSSDOMGHRBHDCK-YSESTWPTSA-N 455.389 5.627 0 40 JKAB CC(=O)c1ccc(NC(=O)CCn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1 25106789 BEGGZNXSZFWOGF-UHFFFAOYSA-N 451.935 5.010 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12)N1CCc2ccccc2C1 27489061 SLODJUROODFHKZ-YTTGMZPUSA-N 497.598 5.965 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1 32622865 RNVDITLMDXCOQV-QHCPKHFHSA-N 468.981 5.122 0 40 JKAB COc1ccc(-c2noc(CSc3ccc(-c4cccc(Br)c4)nn3)n2)c(OC)c1 33021945 UVXCKQLXGDTHSH-UHFFFAOYSA-N 485.363 5.266 0 40 JKAB CCCc1c(C(=O)NCCc2ccccc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026867 ZVWZEHMTMIYAQI-UHFFFAOYSA-N 451.530 5.001 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(Cl)cccc3Cl)cc2)cc1 33516288 PPTNWYCVUBVXES-UHFFFAOYSA-N 495.384 5.210 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 33660445 CJGIKVUXFPMGAI-NRFANRHFSA-N 475.339 5.208 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)cc2)cc(I)c1OCC 34880291 YGWLIVIFROXXBF-UHFFFAOYSA-N 490.135 5.103 0 40 JKAB CC[C@@H]1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nc3c(-c4ccc(OC)cc4)c(COC)nn23)C1 35326746 UGNUUQCRZGXBIW-QGZVFWFLSA-N 495.545 6.752 0 40 JKAB O=C(N[C@@H](CSCc1ccccc1)C(=O)OCc1cnc(-c2ccccc2)o1)c1ccccc1 36612818 AHHSIFXOJSVRFP-DEOSSOPVSA-N 472.566 5.117 0 40 JKAB CCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)c(OC)c3)nc21 36614318 WAJOEOJRBAWDRO-UHFFFAOYSA-N 475.439 5.550 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC[C@H](c2cc3ccccc3[nH]2)C1 40135654 JLBONODTEFOJTR-PGRDOPGGSA-N 470.038 5.079 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cccc(Cl)c3C)n(Cc3ccccn3)c(=O)c2c1C 40146092 JPEONUIRRMCFJC-UHFFFAOYSA-N 485.034 5.211 0 40 JKAB CCOc1cc(C(=O)Nc2nc(CN3CCC[C@H](C)C3)cs2)ccc1OCc1cccnc1 43732096 HZRVFQYJNLRLPD-SFHVURJKSA-N 466.607 5.000 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](CC(C)C)c3ccccc3)ccc2Cl)c1C 44899812 KNDPAGDANCYISD-DEOSSOPVSA-N 485.049 6.275 0 40 JKAB COc1cc(NC(=O)C(C)(C)Oc2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cccs1 57314107 HXLINRGXTIAPET-UHFFFAOYSA-N 466.603 6.103 0 40 JKAB O=C(O)c1cccc(Cn2cc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)c1 59292770 YUDGKCDLGJBHKN-QRVIBDJDSA-N 485.927 5.134 0 40 JKAB O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)C1CCCCC1 59417604 MAXDMXYRDKCUNC-UHFFFAOYSA-N 451.617 5.497 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(CCNc2nc3ccccc3c3nc(-c4ccccc4)nn23)CC1 63494559 ZAGIQVVCSCYPHQ-UHFFFAOYSA-N 498.034 5.140 0 40 JKAB Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ccc(Br)cc3)[C@@H]2c2ccccc2)cc1 64558175 LSAFGHRSXYYPJU-HXUWFJFHSA-N 484.371 5.089 0 40 JKAB COc1cccc2cc(C(=O)Nc3ccccn3)/c(=N/c3cccc(OC(F)(F)F)c3)oc12 67293592 XRVAHHXSKVLSLU-SLMZUGIISA-N 455.392 5.220 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2cccnc2N(C(=O)OC(C)(C)C)c2ccccc2)cc1 72215872 MJNJZHBFCAIDLS-DEOSSOPVSA-N 493.629 5.989 0 40 JKAB c1ccc(-c2csc3nc(CN4CCOCC4)nc(Oc4ccc5oc6ccccc6c5c4)c23)cc1 89851292 NWISUSUPVHTUBD-UHFFFAOYSA-N 493.588 6.882 0 40 JKAB COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)c(OC)c1 101126008 YCKZIYVRIPZFNG-VJBWXMMDSA-N 499.350 5.062 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc(F)cc1 102736735 XHYRUJWPXZAJNZ-ACRUOGEOSA-N 457.288 5.184 0 40 JKAB CCc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(CC)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 103561085 NBVIIJGHGFYGBM-BAVAKQCBSA-N 475.588 5.965 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2c(Cl)cccc2Cl)C1=O 106716409 GSSGVARIBUZNJU-UCQKPKSFSA-N 486.420 7.562 0 40 JKAB Fc1ccc(COc2ccc(Br)cc2CNc2ccc(Cl)cc2Cl)cc1 106970819 ANWHFNSGWZOPFM-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB CCCOc1c(Br)cc(Br)cc1CNc1ccc(Br)cc1 106993041 SPLNJIMIGGBFMX-UHFFFAOYSA-N 478.022 6.375 0 40 JKAB O=C(Nc1cccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1)c1ccco1 107971487 SZKRYYLIHVRHQK-UHFFFAOYSA-N 490.393 6.180 0 40 JKAB Cl[Sn]1(Cl)CCCC[Sn](Cl)(Cl)CCCC1 195794342 CSGBZRKDBBXYJQ-UHFFFAOYSA-J 491.450 5.400 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OC 214772264 BZNHWLSYPVVLGT-RQZCQDPDSA-N 454.331 5.256 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 222543089 KPPRCXMNBWHTSS-AREMUKBSSA-N 478.633 5.062 0 40 JKAB CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)c(Cl)c1O 222603752 CAWYIBRCNXTKMN-HKJPBSJPSA-N 468.804 5.191 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 222789271 UQJUVORXLDYQHF-QFIPXVFZSA-N 479.448 5.629 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 222980530 BHFLNYXWFOTDKR-MRXNPFEDSA-N 493.431 5.029 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 223040685 NKCAGIJCSDWUDD-SFHVURJKSA-N 481.489 5.869 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C)cc2Br)o1 223073132 OLWVHSJIRFLJAL-VXKWHMMOSA-N 486.435 5.422 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 223169071 KSVMZMMFDMGYEJ-SANMLTNESA-N 478.633 5.144 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1C 223204316 WEIAVCXSYHVXOO-RBUKOAKNSA-N 491.495 5.323 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(CC)cc1 223318720 HZDODWFDRMOPKV-KRWDZBQOSA-N 465.421 5.268 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1C(=O)N1CCCCCC1 223458534 NDINVCJJUYOEFU-FQEVSTJZSA-N 474.692 5.389 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 223747220 LCNLSEWHUYUCMH-HOFKKMOUSA-N 490.619 5.376 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223916062 YDMBJZXUHQRWCA-LJQANCHMSA-N 487.482 5.623 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223964139 OJPIUJXNRJNZMU-GFCCVEGCSA-N 462.204 5.396 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1NC(=O)C(C)C 224121746 PZNNXHUCFRXXSV-UHFFFAOYSA-N 470.616 5.383 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224154009 SYWBSOZOQKPEOQ-SANMLTNESA-N 497.466 6.011 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 224192868 NUOPBRVBQDOZIE-RUZDIDTESA-N 497.466 6.091 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224223274 HOXOTJGBUPLASD-HHHXNRCGSA-N 472.629 5.237 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 224239947 RUHUMPNBJDWDFF-SFHVURJKSA-N 481.489 6.055 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)cc1C 224260510 IPFSXJZYZOABCG-CLJLJLNGSA-N 453.615 5.678 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2OC)cc1 224267085 GIYYTSGNVRMNCH-UHFFFAOYSA-N 469.537 6.114 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)cc1 224277035 HBRKDXZLNLIGOI-FTJBHMTQSA-N 454.599 5.675 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 224369047 PDDLAJXVBJDOIE-XMMPIXPASA-N 456.627 5.483 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 224449016 DGIWBHLIWYCTSN-HSZRJFAPSA-N 491.459 5.855 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1 224667518 VDOFXJCPWMGHQM-VMPREFPWSA-N 496.680 7.359 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 224786556 JVSXAPRQEHGFSL-GOSISDBHSA-N 477.045 5.579 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)c(OC)c1 224795263 QRFGYHHQVLCBRE-MOPGFXCFSA-N 476.421 5.100 0 40 JKAB COc1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC1CCCCC1 224904635 IMUGAYSPJNELKO-QGZVFWFLSA-N 493.431 5.247 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)ccc1F 224911874 IIQXSJOORADIFK-DNQXCXABSA-N 498.410 7.273 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 225006109 FYEDJZDCEUOJBI-GOSISDBHSA-N 463.043 5.164 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1C1CCCC1 225027853 NCPBYSVMOYFKJU-YADHBBJMSA-N 458.414 6.564 0 40 JKAB CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 225102103 LKPPVWKICXCLOJ-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 225218757 LYBBFPPYOPXPJW-HSZRJFAPSA-N 491.459 5.937 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1C 225313024 PFUWKBOSZMEJFK-MUUNZHRXSA-N 486.656 5.547 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 225572505 LQABRAZOLXYRNX-KRWDZBQOSA-N 467.462 5.808 0 40 JKAB CC(C)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225796922 KWSZDIHOHISUSC-UHFFFAOYSA-N 473.019 5.689 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccc(Br)cc1)[C@@H]2O 253499707 SQSATFFWMCAYDW-ODHTVOOQSA-N 457.452 6.127 0 40 JKAB COc1cccc(-c2nccc([C@H]3CCCN3C(=O)C3(C)CCN(Cc4ccccc4)CC3)n2)c1 257232433 GKUXGYJHRWNRIB-AREMUKBSSA-N 470.617 5.118 0 40 JKAB CC(C)CCC[C@@]1(C)Oc2cc(O)ccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 257286423 PLOCIXBYYJHPSR-CAKYRVLISA-N 473.654 6.465 0 40 JKAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2ccc(F)cc2F)CC1)N1CCCCC1 257328779 XHBPHSHTZCLITP-UHFFFAOYSA-N 490.978 5.322 0 40 JKAB COc1ccc(CN(C(=O)COc2ccc(Cl)cc2C(=O)O)[C@@H](C)c2ccccc2)cc1OC 257329806 XLPUPYSNZGVHIY-KRWDZBQOSA-N 483.948 5.224 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@H]3c3cccc(Cc4cccc(F)c4)n3)CCOCC2)c1 257335931 YMLWBOIVWKJDDT-MHZLTWQESA-N 458.577 5.532 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1C 408533126 PWQWXDFFOGIQCN-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccc(Cl)cc1Cl 408544288 FBBYWHGYDROQOM-UHFFFAOYSA-N 495.453 5.690 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408550209 BKRDAODDIJGALE-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1NC(=O)c1ccc(Cl)cc1 408559197 WAIXDLNLUGXDAR-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)cc1 408637714 NRPUAJIPPQHNRF-FYYLOGMGSA-N 471.553 5.572 0 40 JKAB Cc1cc(NC(=O)COC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1Br 408643938 CUERJTIOVYCQEE-NSHDSACASA-N 461.139 5.014 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 408681163 PQBWGRLNAAWCSH-NRFANRHFSA-N 476.957 5.384 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(Cl)cc2)cc1Cl 408698569 ODBXKFGHBVIIQO-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408703742 GRCRULALZPEELK-MHZLTWQESA-N 479.045 6.798 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 408733250 WQVGBCOULXXJKH-HVHOJJEHSA-N 469.924 5.170 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C1=O 408816525 LRZIXSZUSMSOJS-CHHVJCJISA-N 463.169 6.545 0 40 JKAB O=C1c2ccccc2C(=O)N1CN(C(=O)/C=C/c1ccccc1)c1ccc(Cl)cc1Cl 408846943 RXVHNNCIFAKBEC-JLHYYAGUSA-N 451.309 5.294 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 408864897 AXOSOPFJUTZVRK-IBGZPJMESA-N 485.831 5.018 0 40 JKAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2Cl)cc1C 409105174 JORZTDPLOUIELW-UHFFFAOYSA-N 465.804 5.339 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(CCOc3ccc(OC(C)C)cc3)c3ccccc23)C1=O 409126777 CDEBVOPVGZZAQA-JLPGSUDCSA-N 464.587 5.954 0 40 JKAB Cc1c(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1F 409134987 QMEPHMDXSMZCOY-OVVQPSECSA-N 484.596 6.806 0 40 JKAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O 409165787 BNUZVVQUQBKZPF-UDWIEESQSA-N 497.370 5.286 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3ccc(Br)cc3)c2)cc1 409173452 NLECUWADJCCJHF-UHFFFAOYSA-N 452.304 5.050 0 40 JKAB CCC(=O)Nc1cc(OC)c(C(=O)O[C@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)cc1Cl 409173907 OXXQPUDWCKMPIX-SANMLTNESA-N 479.960 6.095 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Br)c2)C1=O 409174437 UASRRJJPMMFUIY-CXUHLZMHSA-N 470.150 5.248 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C2=O)c(C)c1 409177593 AQPKNKRDBDYYLQ-NDENLUEZSA-N 499.013 6.376 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3)n2CC)ccc1Cl 409200977 KXXNIIQEYVVQSN-UHFFFAOYSA-N 472.998 5.306 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(C2CCCCC2)cc1 409332399 DXASDVJRNMHVDZ-DEOSSOPVSA-N 452.595 5.783 0 40 JKAB COc1cccc2cc(-c3nnc(SCC(=O)N(C4CCCCC4)C4CCCCC4)n3C)oc12 409343095 CSGXKTVBDVMMNO-UHFFFAOYSA-N 482.650 5.823 0 40 JKAB CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1cc2ccccc2o1 409352273 UXEKBRQYLNYBGY-UHFFFAOYSA-N 481.792 6.402 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1ccc(Cl)cc1 409377311 GAFXLKZFHUGMDZ-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc3ncccc3c1)c1cn(CCC(C)C)c3cccc(c13)N2 524732101 XFCXPXULTBXXGV-AREMUKBSSA-N 464.569 5.436 0 40 JKAB biogenic CCOc1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc1 585266965 DOMOTYSOPBNKNG-QHCPKHFHSA-N 451.954 5.354 0 40 JKAB O=C(Cc1ccccc1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582002 NIGOIICPZVCSLO-NDEPHWFRSA-N 462.593 5.874 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)CCn1ncc2ccccc21 643582391 XIIGGFOBMJMFMI-SANMLTNESA-N 482.628 5.874 0 40 JKAB Cc1ccccc1CN1CCC(N2C(=O)NCCOc3ccccc3[C@H]2c2ccccc2)CC1 2037978444 WNOCIWCFTRGFIW-MUUNZHRXSA-N 455.602 5.153 0 40 JKAB CCOc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4cc(C)c(Cl)c(C)c4)coc3c2)cc1 646400 NLFMMGQFRRAKKN-UHFFFAOYSA-N 493.943 6.272 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)C2CCCCC2)cc1 658179 VHJMLUUYMLSFFL-UHFFFAOYSA-N 455.407 5.264 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C2CCCC2)cc1 880135 DGRHXKYNMMQJKS-UHFFFAOYSA-N 451.592 5.077 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1cccc(Cl)c1 902545 IJMJZAVUHWUGOB-HSZRJFAPSA-N 466.944 5.106 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1 919953 DIWHRQXRDJJQIR-UHFFFAOYSA-N 493.507 5.309 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c(C)c1 923416 KECODASXGHBNGD-UHFFFAOYSA-N 480.655 5.523 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)C(=O)Nc3ccccc3)cc2c1 1327244 ZEHAWRQVNBCQMR-UHFFFAOYSA-N 485.584 5.385 0 40 JKAB Cc1ccc(Nc2nc(Cc3nnc(SCC(=O)Nc4ccccc4Cl)n3C)cs2)cc1 1352301 JFXNGASJSKSMHY-UHFFFAOYSA-N 485.038 5.299 0 40 JKAB COc1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(OC)cc4)c(C)c3)cc2C)cc1 1507994 QUHUIISNXZIGFA-UHFFFAOYSA-N 480.564 6.492 0 40 JKAB CN(C)c1ccc2c(NCCCCCCNc3ccnc4cc(N(C)C)ccc34)ccnc2c1 1570581 HKCSFOBYHHXGJX-UHFFFAOYSA-N 456.638 5.999 0 40 JKAB Cc1ccc(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(Cl)c1 1820943 XGGJIXFCRXBROP-UHFFFAOYSA-N 481.423 7.318 0 40 JKAB COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 1918359 DBPDUMSJNASCLA-CQSZACIVSA-N 498.472 6.790 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)N(C(=O)c1ccc(-c2ccccc2)cc1)c1ccccn1 2063418 BLRZPAFBQNIZRO-UHFFFAOYSA-N 454.529 6.903 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)sc2c1CC[C@H](C)C2 2086140 GOEGJGSZWZBNES-NSHDSACASA-N 493.412 6.572 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3csc(C)n3)coc2c1 2116530 NYELHGDDALZUPO-ZUOKHONESA-N 472.563 5.070 0 40 JKAB biogenic Ic1cccc(-n2c(-c3cccs3)nc3nc4ccccc4nc32)c1 2222804 NGHJGBKPEGVLFJ-UHFFFAOYSA-N 454.296 5.302 0 40 JKAB O=c1c2c3c(sc2nc2n(Cc4ccccc4)nc(SCc4ccccc4)n12)CCCC3 2223769 BSFLXFWCHMSTRG-UHFFFAOYSA-N 458.612 5.325 0 40 JKAB CCOc1ccccc1-n1c(N)c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc21 2247533 BZDSTLNYJOBFOU-UHFFFAOYSA-N 471.948 5.138 0 40 JKAB CC(C)c1nc2sc3c(SCC(=O)Nc4cccc5ccccc45)ncnc3c2c2c1CCC2 2250057 XYOBIDWZOAASGG-UHFFFAOYSA-N 484.650 6.736 0 40 JKAB CCCCc1ccc(-n2c(N)c(C(=O)NCc3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2252772 JJUVOSWGFCXJTL-UHFFFAOYSA-N 463.585 5.737 0 40 JKAB CCCCCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4 2280577 QGYSFHUQVCHBOX-UHFFFAOYSA-N 482.675 6.045 0 40 JKAB COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 2342354 NRTDZWIQSJKPMG-UHFFFAOYSA-N 487.968 6.437 0 40 JKAB Cc1nn([C@@H]2CCOC(C)(C)C2)c2c1[C@H](c1ccc(Br)cc1)SCC(O)=N2 2398614 WNLTZARHVODBMJ-QAPCUYQASA-N 450.402 5.508 0 40 JKAB Cc1cc(C)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 2427917 NTBIKSSILRKXTN-UHFFFAOYSA-N 473.385 6.098 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)NCc1ccc(Cl)cc1 2618693 DWZKKTWXLROPGD-UHFFFAOYSA-N 461.418 5.776 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)sc2c1CCCC2 2655674 GRMDSUHPTMQAGO-CCEZHUSRSA-N 498.608 5.703 0 40 JKAB COC(=O)c1c(NC(=O)CSc2ncnc3sc(C)c(C)c23)sc2c1CCCCC2 2679506 MCDXJVBABMTKBJ-UHFFFAOYSA-N 461.634 5.156 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2Cc1cc(C)ccc1C 2692085 YOZWBHYCVLKEKH-UHFFFAOYSA-N 482.001 5.552 0 40 JKAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)C1 2799636 CEUKUYNHOGSBNJ-VOIUYBSRSA-N 475.580 5.780 0 40 JKAB Cc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2c3c(sc2n1)CCCC3 2886678 RYNXYUVBDQKNMY-UHFFFAOYSA-N 471.957 6.282 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1Cl 3062946 ABSOPDAOEVDZDV-ZRDDSIGQSA-N 464.746 5.243 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Sc2nc3ccccc3s2)cc1 3193567 WURXOFNRYXUHBN-UHFFFAOYSA-N 464.597 5.500 0 40 JKAB COc1ccc(O)c(C(=O)c2cc(SC)c3nc4scc(-c5ccccc5)c4c(=O)n3c2)c1 3425423 VOQSXFKXXUXQOJ-UHFFFAOYSA-N 474.563 5.243 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccccc3-c3ccccc3)n(CC(C)C)c(=O)c2c1C 3439830 SVWKLMFMLODBCN-UHFFFAOYSA-N 477.655 6.129 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC 3449566 DWQSNDBLICGUSR-UHFFFAOYSA-N 494.613 5.005 0 40 JKAB COc1ccc(/C=C2\CC[C@@H](C)C3=C2NC(=S)N[C@H]3c2ccc(OC)c(OC)c2)cc1OC 5844651 GURFECTXWZXOPD-FDBJHYTRSA-N 466.603 5.007 0 40 JKAB COc1ccc(OCc2nnc(SCc3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1 6156965 GSDLRTRTCZSNNV-UHFFFAOYSA-N 472.397 6.454 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2c(C)cccc2C)n1-c1cccc(Cl)c1 6443328 ASSBMGKKDFCPTH-GOSISDBHSA-N 493.032 6.332 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4c(C)cccc4C)sc3n2)cc1 6443426 MMGFXVBBYYWOIR-UHFFFAOYSA-N 479.605 7.090 0 40 JKAB CCOC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 8454439 BZJCEZWLZHOVFN-NHCUHLMSSA-N 483.630 6.469 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 8624845 UNHUQUFLJQWSPR-AREMUKBSSA-N 496.615 5.121 0 40 JKAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Cl)n1C1CCCC1 8824453 UFKJUPWHPIKLRG-HNNXBMFYSA-N 459.019 5.610 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccccc1Oc1ccccc1 8872257 SZSPWHXYPKPWDZ-UHFFFAOYSA-N 476.557 7.086 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2cc(Br)cc(Br)c2oc1=O 8892281 DUJOGBRWALJQGU-UHFFFAOYSA-N 491.950 5.877 0 40 JKAB CC[C@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 8952307 CDBKRFRMPWKELU-NRFANRHFSA-N 461.514 5.043 0 40 JKAB biogenic O=C(Nc1c(C(=O)Nc2ccc(Cl)cc2)oc2ccccc12)c1cc(=O)c2ccccc2o1 9045565 QYIPHJSKTFNANI-UHFFFAOYSA-N 458.857 5.697 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)n1C 9129060 OFHWRUUVCRHDAW-OAQYLSRUSA-N 492.004 5.507 0 40 JKAB Cc1ccc(CNC(=O)Cc2c(C)c3cc4c(-c5ccc(F)cc5)coc4cc3oc2=O)cc1 9199150 PCVVEIANTRSOSB-UHFFFAOYSA-N 455.485 5.821 0 40 JKAB CCCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 9225213 OVJIJVHFTIJXOU-NDEPHWFRSA-N 467.569 5.305 0 40 JKAB CCCCN(CCCC)c1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 9282604 SYNQKKOLTBFKRJ-UHFFFAOYSA-N 464.635 6.757 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c(C)n1Cc1ccccc1 9284091 XMGPOYZLPFESNW-NRFANRHFSA-N 492.670 5.627 0 40 JKAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9295115 MFGVUEUGNFTJKH-PMACEKPBSA-N 475.540 5.210 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2cccc(C)c2)cc1 9308205 HNIJHCXIGGFVJB-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB COc1cc(-c2c(NC(=O)c3ccc(C)cc3)oc3ccc(Cl)cc3c2=O)cc(OC)c1OC 9327711 VDKJGDNPBMRHLS-UHFFFAOYSA-N 479.916 5.700 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 9368593 IYKOQBXPTPFDOH-UHFFFAOYSA-N 486.553 5.228 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)c1ccccc1 9391196 VFNMANPOZIKRFH-JWQCQUIFSA-N 463.603 5.130 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(Br)c3)n2Cc2ccco2)cc1 9498355 XTIAFHRAUPSBLC-UHFFFAOYSA-N 483.391 5.388 0 40 JKAB COc1cc(CC(=O)Nc2sc3c(c2-c2nc4ccccc4[nH]2)CCCC3)cc(OC)c1OC 9715569 XCOSOJZGRLEQMG-UHFFFAOYSA-N 477.586 5.377 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)c3)nn12 10010306 DQLFEPRFJFWMIM-JLHYYAGUSA-N 489.532 5.475 0 40 JKAB O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1cccc2ccccc12 10059198 DRJMFTLQIBXJJB-MUUNZHRXSA-N 455.941 5.543 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1Cl 10060024 RQVWWKYMBXBVBV-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 10370761 SSDIPDUGZPQJFA-UHFFFAOYSA-N 458.539 5.319 0 40 JKAB Cc1cc(C(=O)COc2ccc(-c3ccccc3)cc2Cl)c(C)n1[C@@H]1CCS(=O)(=O)C1 10851413 FMHRHLCFICEJNZ-HXUWFJFHSA-N 457.979 5.047 0 40 JKAB C[C@H](Sc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cc1 11348900 WATQOTHOIWTNJA-KSFYIVLOSA-N 492.988 5.553 0 40 JKAB COc1ccc(-c2cc(NC(=O)Cn3c(C(F)(F)F)nc4ccccc43)ccc2OC)cc1 12034655 OBNKEFJWULDLIK-UHFFFAOYSA-N 455.436 5.378 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 12062697 QNELQRBHVXFCKE-AREMUKBSSA-N 468.553 6.124 0 40 JKAB O=C(NCC12CC3CC(C1)CC(CNC(=O)c1ccc(Cl)cc1)(C3)C2)c1ccc(Cl)cc1 12429024 LMZHLZDUKIIFJC-UHFFFAOYSA-N 471.428 5.740 0 40 JKAB Cc1ccc(N2C(=O)[C@H](C)S[C@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1C 12462217 SJAQXVUKVHSZLR-HFJWLAOPSA-N 463.002 5.825 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccn1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 12477297 BCSGSAFLCUUYFE-DEOSSOPVSA-N 451.567 5.048 0 40 JKAB COc1cccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)s2)c1 12492089 GHYWDSJQKQUEFC-LJQANCHMSA-N 454.514 5.151 0 40 JKAB CCOc1c(Cl)cc([C@H]2CC(=O)N(Cc3ccccc3)c3nc4ccccc4n32)cc1OC 12548809 XKHKRYFZPZMLFT-JOCHJYFZSA-N 461.949 5.623 0 40 JKAB CCOc1ccc(-n2c(SCc3csc(-c4ccc(F)cc4)n3)nnc2-c2ccncc2)cc1 12607111 WSPXYOMPVLZYCN-UHFFFAOYSA-N 489.601 6.283 0 40 JKAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 12609451 XZFGQCVVPSFDBW-HNNXBMFYSA-N 491.448 5.074 0 40 JKAB Cc1ccc(-n2c(SCc3cn4cc(Cl)ccc4n3)nc3ccccc3c2=O)cc1Cl 12623950 QFKUDRVJWZMQHK-UHFFFAOYSA-N 467.381 5.941 0 40 JKAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)Nc1ccc(Oc2ccccc2)cc1 12638246 HWWNMTFHFJBHIV-UHFFFAOYSA-N 481.375 5.757 0 40 JKAB COc1cccc2c1O[C@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 12661345 CSBNJXPGMPRBHA-UQBPGWFLSA-N 494.931 5.306 0 40 JKAB biogenic O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1cccc(Oc2ccccc2)c1 13097889 OWEJSZUOFOVWLQ-UHFFFAOYSA-N 450.541 5.594 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccccc3SCC(=O)N3CCCC3)n2)c1 13129624 JTPPMMZONXWMGM-UHFFFAOYSA-N 451.617 5.394 0 40 JKAB CCOC(=O)[C@@]1(c2sc(N3CCCCC3)nc2-c2ccccc2)Sc2ccccc2NC1=O 13138299 JAQPUPWOBZUPFJ-VWLOTQADSA-N 479.627 5.303 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)cc2C)c1 13497998 RZJSSFPIQSJWGG-MHZLTWQESA-N 476.642 5.749 0 40 JKAB Cc1cc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C 13498884 RKOLFLSQAUNJQS-MUUNZHRXSA-N 498.675 6.036 0 40 JKAB Cc1ccc(S(=O)(=O)NCCNc2nc(C3CCCCC3)nc3sc(C)c(C)c23)cc1 13502677 HWTJFWPLOFIPKI-UHFFFAOYSA-N 458.653 5.055 0 40 JKAB COc1cccc(N2CCN(c3cc(-c4ccccc4)nc4cc(-c5ccc(F)cc5)nn34)CC2)c1 13562709 FUNKTMPAYTYSPF-UHFFFAOYSA-N 479.559 5.538 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccc(C)cc3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609941 LYTVOQSTMWGWOE-UHFFFAOYSA-N 478.639 6.294 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2cc(Cl)ccc2C)cc1 13612920 ZNGLMQJTYHNQGY-LJQANCHMSA-N 469.006 5.130 0 40 JKAB CCCCC(=O)Nc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1 13944577 KEWXFWOIWGAYPS-LJQANCHMSA-N 491.617 5.056 0 40 JKAB CC(C)(C)c1cc(CCC(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)cc(C(C)(C)C)c1O 14075794 AFSWIGKQFFJBCF-UHFFFAOYSA-N 493.692 5.139 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccc(C)cc1 14082321 VCKQRCFKBILEFZ-UHFFFAOYSA-N 455.798 5.964 0 40 JKAB O=C(Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccccc1I 14153996 JRXXLAYBOURCBU-UHFFFAOYSA-N 457.355 6.083 0 40 JKAB CC(C)c1ccccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 14155003 DTLSCGZJCTUYFM-UHFFFAOYSA-N 480.674 5.683 0 40 JKAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(NC(=O)Nc2ccccc2)cc1 14202314 RDDOOPJHWNWUHE-UHFFFAOYSA-N 461.909 5.605 0 40 JKAB Cc1oc2cc(OC(=O)c3ccc(S(C)(=O)=O)cc3)ccc2c(=O)c1-c1c(F)cccc1Cl 15317662 QOIYKOIQXHAKLQ-UHFFFAOYSA-N 486.904 5.184 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1cccc2ccccc12 15947612 QJLLMPFWWUGVRG-AKJBCIBTSA-N 498.604 6.683 0 40 JKAB C[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cc(Br)ccc2OCc2ccccc2)N3)C1 15947782 AVXJPINBBBCVJI-JLCFBVMHSA-N 483.431 6.643 0 40 JKAB COc1ccc(CCNCc2c(OCc3ccccc3Cl)ccc3ccccc23)cc1OC 16227376 PVLMZPPGIMNVGC-UHFFFAOYSA-N 461.989 6.422 0 40 JKAB O=c1c2ccccc2nc(SCc2cccc(Br)c2)n1C12CC3CC(CC(C3)C1)C2 16525231 KXFCQPITLFKTGB-UHFFFAOYSA-N 481.459 6.377 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)sc2c1CCCC2 16683080 NLKYMKBYRCXOCH-ACCUITESSA-N 469.990 6.677 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 16742231 CHOFAUZZUBFIIJ-FQEVSTJZSA-N 478.501 5.048 0 40 JKAB COc1ccccc1NC(=O)Cn1nc(-c2ccc(Cl)cc2Cl)n(-c2ccccc2C)c1=S 16769236 FUVFFAVDFVTVSS-UHFFFAOYSA-N 499.423 6.333 0 40 JKAB Nc1nc2nn(Cc3ccc(Cl)c(Cl)c3)c(-c3ccc(Cl)c(Cl)c3)c2c(=O)[nH]1 17105172 QJSDAQPSEQWGQN-UHFFFAOYSA-N 455.132 5.031 0 40 JKAB Cc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCN(Cc2ccccc2)C4)cc1Cl 19819721 QOGCUJDLQODEJZ-UHFFFAOYSA-N 454.020 5.630 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(Cl)c1 19820178 PJFNTLTUKKSKGS-PKTZIBPZSA-N 459.933 5.005 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)o1 19929308 HMYLASGGTDSIEV-UHFFFAOYSA-N 483.764 6.260 0 40 JKAB Cc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1Cc1ccccc1Cl 19991318 FCLWZKPKKQVWRS-UHFFFAOYSA-N 485.031 5.234 0 40 JKAB COc1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1Cl 20234625 BMGMJRBEIWLMJQ-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB COc1ccc2[nH]c3c(=O)n(CCCCC(=O)Nc4cccc(Cl)c4)c(=S)[nH]c3c2c1 20331309 JEBXHTJVDHHOEE-UHFFFAOYSA-N 456.955 5.011 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc2)cc1 20338467 VVUWPPWYSVDXEH-UHFFFAOYSA-N 486.593 5.734 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 20453178 AUKJLHHNHSEYSM-SFHVURJKSA-N 470.616 5.232 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)N3N=C(C4CC4)C[C@@]3(O)C(F)(F)F)c3ccccc3n2)cc1 20594802 SGWXINPKEOCKLD-AREMUKBSSA-N 497.517 5.944 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cc4nn(-c5ccc(F)cc5)nc4cc3C)o2)cc1Cl 20611141 VAHWLJYUUNWPHA-UHFFFAOYSA-N 460.896 6.342 0 40 JKAB CCc1n[nH]c(SCc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)n1 20611438 PVPRYVZESRPBME-FMIVXFBMSA-N 499.423 6.878 0 40 JKAB CC(C)c1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN2CCN(C)CC2)c1=S 21540360 NDVAHJCHWYBPMZ-UHFFFAOYSA-N 476.477 5.705 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2cc(Cl)cc(Cl)c2)cc1 22277068 BRGALNBMJSIUFP-UHFFFAOYSA-N 499.419 6.289 0 40 JKAB O=C(Nc1cccc(-c2ccc(C(F)(F)F)cn2)c1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1 22996420 QHIFQPHIGIDOAI-UHFFFAOYSA-N 484.787 6.340 0 40 JKAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCCC[C@@H]1c1nc2ccccc2s1 23856071 XRRROCJWODKMSD-GIGWZHCTSA-N 496.636 5.471 0 40 JKAB CCc1ccc(-c2noc(CSc3nc4sc(C)c(-c5ccccc5)c4c(=O)[nH]3)n2)cc1 24747044 XWOCHEMCGXCQFG-UHFFFAOYSA-N 460.584 5.865 0 40 JKAB COc1ccc(COC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1F 25388080 TWXQVRYFKUIJHC-UHFFFAOYSA-N 458.510 6.034 0 40 JKAB COc1ccccc1C(=O)N(Cc1ccc(-c2cc(Cl)ccc2Cl)o1)[C@@H]1CCS(=O)(=O)C1 27664058 OMACBNJCJNUTDD-MRXNPFEDSA-N 494.396 5.092 0 40 JKAB C[C@H](NC(=O)c1csc(COc2ccc(Cl)cc2)n1)c1ccc(NC(=O)C2CC2)cc1 30394534 YQYFAAAELWKUMM-AWEZNQCLSA-N 455.967 5.215 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cccc2c(Br)cccc12 32118894 LMWZJLAVKQYBFK-UHFFFAOYSA-N 470.175 5.742 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(C(C)C)cc3)c2c1 32985770 VDXMPMDOLIPTFO-UHFFFAOYSA-N 468.553 6.219 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)C3CCCCC3)cc2s1 33000707 ATSWQDQWSARXNQ-UHFFFAOYSA-N 455.605 5.555 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1C 33025879 ACHCNOSQAQMXRJ-UHFFFAOYSA-N 479.989 5.275 0 40 JKAB Cc1cc(C)cc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)c1 33026391 HNFUJLGSCBZTKZ-UHFFFAOYSA-N 464.978 5.901 0 40 JKAB COc1ccc(NC(=O)Nc2ccc3nc(-c4ccc(C)cc4)cc(N4CCOCC4)c3c2)c(OC)c1 33292782 PRWNZLHWTGHWKF-UHFFFAOYSA-N 498.583 5.708 0 40 JKAB COc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2C[C@@H](C)O[C@H](C)C2)cc1 33676783 GGOZONKTNSXQDC-QJMRKGMQSA-N 464.631 5.824 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O 33851649 QGRBMAKNXFMHLL-UCQKPKSFSA-N 496.535 5.972 0 40 JKAB Cc1cccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCCCC2)c1 35088512 JFDFZOKODOZHGZ-UHFFFAOYSA-N 484.021 5.692 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3cccc(Cl)c3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 35240666 LOGWANPCHCPIJQ-SFHVURJKSA-N 481.061 7.366 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 35363350 YLRNSSOWZGGXHD-CQSZACIVSA-N 492.432 5.135 0 40 JKAB Cc1cn2c(=O)cc(COc3cc(NC(=O)c4ccc(C(C)(C)C)cc4)ccc3C)nc2s1 41077366 OVMCDAUDHHZPNP-UHFFFAOYSA-N 461.587 5.502 0 40 JKAB CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1cc(Cl)ccc1Cl 45890510 OJBBKRBQZMADDJ-UHFFFAOYSA-N 481.015 6.224 0 40 JKAB CCOC(=O)Cc1csc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)n1 51330492 MBUSXFAYWXVYRC-MFXURYHJSA-N 493.579 6.328 0 40 JKAB CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)N1CCN(c3ccc(F)cc3)CC1)CCCC2 54105754 XMUBAFYFBIOYRN-RUZDIDTESA-N 464.610 5.031 0 40 JKAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(OCc2ccccc2)cc1 57317039 AKTZLXCYYZTNBH-UHFFFAOYSA-N 462.343 6.218 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)[C@@H]4CC(=O)N(C5CCCCC5)C4)ccc3o2)cc1Cl 57351148 GXQINPMGMDCYRN-QGZVFWFLSA-N 451.954 5.576 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)c(C)c1 57487948 MLQJRYQHHNOJLI-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB Cc1cc(=O)n(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(Nc2ccc(F)c(C)c2)n1 67219967 SXXLBQIPRFSSQP-UHFFFAOYSA-N 468.838 5.054 0 40 JKAB COc1cccc2cc(C(=O)Nc3cccc(C)n3)/c(=N/c3cccc(C(F)(F)F)c3)oc12 67295736 YUMWVQDIYWGWQA-FAJYDZGRSA-N 453.420 5.648 0 40 JKAB O=C1CCCN1c1ccc(CSc2nc3ccsc3c(=O)n2CCc2ccc(Cl)cc2)cc1 71327655 NMYZWCCLDHWNPQ-UHFFFAOYSA-N 496.057 5.773 0 40 JKAB C[C@@]12C[C@@H](c3ccccc3O1)N(C(=O)c1ccc(Br)cc1)C(=O)N2c1ccc(Cl)cc1 72333271 VJEPPHRIGCYMFH-RDPSFJRHSA-N 497.776 6.425 0 40 JKAB O=C1c2ccccc2N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1ccc(Cl)cc1 72422435 CNFOSMGDIYHKSP-NDEPHWFRSA-N 483.930 5.951 0 40 JKAB O=C(Cc1nn(Cc2ccccc2)c(=O)c2ccccc12)Nc1cccc2c1ccn2Cc1ccccc1 79490602 GHEPKTOTJWPELR-UHFFFAOYSA-N 498.586 5.629 0 40 JKAB CCCn1c(CN2CCCCC2)nc2cc(NC(=O)COc3ccc(Cl)c(C)c3)ccc21 86048477 NNLFBEZSJWUTCN-UHFFFAOYSA-N 455.002 5.412 0 40 JKAB Cc1cc(C)c(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc45)[C@H]3C2=O)c(C)c1 100949538 WHEUFGRVKOTSBF-KZQOYIJHSA-N 462.549 5.816 0 40 JKAB O=C(OCC(=O)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2)C1C[C@@H]2CCC[C@@H](C1)C2=O 102055921 CIBFXRNTAFIDHQ-DHTCCHHBSA-N 481.608 5.062 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(F)cc3)cc2Br)c1C 108047661 OEBXYXGUSVUIIE-UHFFFAOYSA-N 457.343 5.835 0 40 JKAB O=C1[C@@H]2CCC[C@@H]1CC(C(=O)N(C[C@@H]1CCCO1)c1nc(-c3ccc(Cl)cc3Cl)cs1)C2 108909355 KKJDGWQFKWRFNC-RKVPGOIHSA-N 493.456 6.024 0 40 JKAB O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 117486813 XTBXSCIWOVSSGB-UHFFFAOYSA-N 478.098 5.471 0 40 JKAB in-vitro Cc1cccc2c(C(=O)Nc3cccc(C(=O)Nc4ccccc4)c3)cc(-c3ccc(Cl)cc3)nc12 138689200 KHFKALPXNIZAHM-UHFFFAOYSA-N 491.978 7.368 0 40 JKAB O=c1sc2cc(S(=O)(=O)NCc3cccc4ccccc34)ccc2n1Cc1ccc(Cl)cc1 222899721 AOXISAZDVRRYEB-UHFFFAOYSA-N 495.025 5.396 0 40 JKAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222987563 DFLDHRVEXXCTGZ-NYHFZMIOSA-N 483.461 5.294 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1C1CCCCC1 223108333 ADJXQSDTTUJAEY-XZOQPEGZSA-N 481.463 5.940 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc2c(c1)CCC2 223154622 LMHYWUZRWQMFMM-WHLCRQNOSA-N 456.611 5.441 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(CC)cc1 223396606 FZRLMDBVHGUPKY-AREMUKBSSA-N 479.020 5.057 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 223485985 GQUYWNDCJXLMDZ-LVXARBLLSA-N 495.088 5.987 0 40 JKAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223565900 LBOXAGPWTASVKJ-LJAQVGFWSA-N 472.629 5.704 0 40 JKAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)s1)c1ccc(Cl)cc1 223732437 PKWVHHSMUARTOF-UHFFFAOYSA-N 486.962 5.037 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)ccc1C 223941422 SIKFTAZGUPHKFC-UHFFFAOYSA-N 480.630 5.211 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(C)=O)cc1 223965930 JSTQGGDHKVLVJJ-UIOOFZCWSA-N 483.597 5.016 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 224011389 BIEGCPNHXLOYDI-OAHLLOKOSA-N 483.823 5.502 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 224018388 FEXHUHLUOOJAHT-PMERELPUSA-N 478.636 5.939 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C 224120458 ADXHBVGOTVISEY-GOSISDBHSA-N 489.454 5.283 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 224215854 NWQHSOPWJJPRMS-ZEQRLZLVSA-N 455.539 5.525 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccccc1OC 224242247 QPCDYSZDVRSFFK-UHFFFAOYSA-N 460.299 5.437 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)c1 224248419 CMIYQARZTBQEPX-ZEQRLZLVSA-N 455.539 5.525 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1cc(C)cc(C)c1C 224279049 QJYDJMNNYSVMNE-UHFFFAOYSA-N 481.592 7.031 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc2ccccc2c1 224687287 XJZXUPIQOSNSOW-UHFFFAOYSA-N 472.566 5.924 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 224814561 ZNRIKLHOGPBXGF-MRXNPFEDSA-N 453.435 5.419 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224836722 GATVJYUQCMXDLH-NDEPHWFRSA-N 472.629 5.319 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)o1 224881594 FONLLKZOHIIMFS-DHIUTWEWSA-N 491.956 5.576 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 224895463 FUIMHMFOBWDFON-INIZCTEOSA-N 497.850 5.892 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 224966986 AEDZGWNDAHMYEU-KRWDZBQOSA-N 451.394 5.096 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1C1CCCC1 225026578 BPEQAFXSAKSQQO-FGZHOGPDSA-N 468.420 6.019 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cn2)N1CCCNc1ccccc1 225053887 PEYPUDDKVCVUQO-RPBOFIJWSA-N 489.048 5.395 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 225064393 DTFUWAUWEMEYHY-AREMUKBSSA-N 497.466 6.091 0 40 JKAB COc1cccc(CN(C(=O)CCSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225116416 FNQYNOCZTWOVNF-MHZLTWQESA-N 490.669 5.342 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 225299516 JGRYTHZJTXIAAA-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225311536 MFHWHNASEISHCN-UONOGXRCSA-N 490.258 6.175 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)N[C@@H](C)CC)c(Br)c1 225480354 PLLOPUMLTRKABF-PGRDOPGGSA-N 489.454 5.112 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225506057 IZUSDTDQZZRDEA-BSQOICDSSA-N 478.658 5.194 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225573231 DFAXOTPWORKQOK-BKMJKUGQSA-N 450.667 5.947 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)cc1 225704665 UYWHGFLNMUNEGH-HXUWFJFHSA-N 489.454 5.106 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225729207 XLEGRSDKAPMDDW-MUUNZHRXSA-N 488.697 5.641 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 247702001 AGRBXYOKGGLLPH-PUHABZHSSA-N 470.528 5.238 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1cc(Cl)cc(Br)c1O)C[C@@]2(C)NC(=O)C1CCCC1 257262585 LLZUKJFHJYQKBQ-OVFFQXIUSA-N 484.862 6.139 0 40 JKAB O=C(CC1(COc2cccc(Cl)c2)CCN(C(=O)c2cc(F)cc(F)c2)CC1)N1CCCCC1 257309407 UAUYWDMOKAAGGH-UHFFFAOYSA-N 490.978 5.322 0 40 JKAB CC[C@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260922559 HKTPSMIRSXFKRO-BTYIYWSLSA-N 483.461 5.294 0 40 JKAB O=C1CS[C@@H](c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)N1c1ccc(Cl)cc1 408553718 AZUJOEGSGBYYOV-QFIPXVFZSA-N 482.791 7.144 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccc(Cl)cc2)cc1 408576950 HOGCHEJWFPOOBP-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Oc1nc(CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)nc2sc3c(c12)CCCC3 408583460 UUIOTYFWABVMMS-UHFFFAOYSA-N 464.403 5.660 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)cc1)c1cccc(C(F)(F)F)c1 408587525 DNTILVVFXHJYMT-UHFFFAOYSA-N 492.519 5.165 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2)S(C)(=O)=O)cc1 408615565 QSLMHPCKTZLOAJ-UHFFFAOYSA-N 496.938 5.886 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)[C@@]3(C)C[C@H]4C=C[C@H]3C4)s2)cc1 408710494 WEAWOKKLCPETAS-RTNKVPBISA-N 460.559 5.007 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]12 408720411 OADSSPFSCDLNDA-LCAOSWTRSA-N 489.615 6.409 0 40 JKAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCc3ccc(Cl)cc3)sc2c1 408751100 WKTYMYRGOSOJMS-IRXDYDNUSA-N 461.008 6.072 0 40 JKAB Cc1cccc(COc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2)c1 408879269 CQJWYYXXDDDNKJ-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 408918809 PHFGAUWEKKKRQV-CAZKKTPXSA-N 453.847 5.453 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@H](c1ccc(OC(=O)c3ccccc3)cc1)N2 408993472 DGCCEPFIMKLMNZ-MYKRZTLLSA-N 461.517 6.075 0 40 JKAB CCOc1cc(OCC)c(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1Br 409060669 SMZGEUSYXKZCKY-ZDLGFXPLSA-N 482.783 6.141 0 40 JKAB O=C1N/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C(=O)N1Cc1ccccc1F 409075832 UPIHLERLHBQOMM-CIAFOILYSA-N 499.311 5.399 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409126340 ONSNFDXJEVOJRL-XDHOZWIPSA-N 482.385 5.654 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)cc1 409172181 CQRIKNQEIPOHQE-BFZJJYPJSA-N 451.570 6.194 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(CCc4ccccc4)C3=O)cc2)cc1 409208638 DHFYKPJHZWDKEM-HAVVHWLPSA-N 459.523 5.193 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 409350954 VBMAKEABFUAHKS-UHFFFAOYSA-N 499.851 6.185 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)c1 409360061 OOWIAFGMRABOSK-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 409363457 WEIIBFRPQZAERK-SNVBAGLBSA-N 490.243 6.212 0 40 JKAB Cc1cnn(CCCOc2cccc(CN3CCC[C@@](O)(COc4cc(C)c(Cl)c(C)c4)C3)c2)c1 585271043 FWQHVUJVHSPDGO-NDEPHWFRSA-N 498.067 5.337 0 40 JKAB CCCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(C)cc2)cc1F 606422240 DJTDMNKKSZMABP-UHFFFAOYSA-N 457.549 6.096 0 40 JKAB C[C@@H]1CN(C[C@@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCN(C2CCC2)C1 1615055762 NYXQNYBLQPISJT-KBMIEXCESA-N 477.476 5.267 0 40 JKAB Cc1nc(C)c(CC(=O)N2CCN(CC(C)C)CCCN(C(=O)CC(C)C)c3ccccc3C2)s1 2037912785 DJYNFPDURRTHNU-UHFFFAOYSA-N 498.737 5.072 0 40 JKAB Cc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1Sc1ccc(Cl)cc1 639187 IHFRXJYLSBGTFF-UHFFFAOYSA-N 457.802 5.304 0 40 JKAB CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1 643006 GHAXJTROTHGKSD-UHFFFAOYSA-N 491.569 5.300 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(C)cc3C)cc2c1 885078 VVGXQNQYHYAGOC-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1OC 919980 PLLDUMQITGAEGR-UHFFFAOYSA-N 491.491 5.113 0 40 JKAB COc1cc2cc(CN(C(=S)Nc3cccc(C)c3C)C3CCCC3)c(=O)[nH]c2cc1OC 920225 KIOXSVQHYDGGLT-UHFFFAOYSA-N 465.619 5.304 0 40 JKAB CCc1cc([C@@H](c2cccc(OC)c2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1235994 CHUIUPSMCNTOKY-RUZDIDTESA-N 463.647 5.298 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 1331814 JFSKTMZCNFFNID-SANMLTNESA-N 458.558 5.521 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4)N1CCCc2ccccc21 1339552 UTUGVHMRQMGVOR-UHFFFAOYSA-N 475.643 5.167 0 40 JKAB COc1ccccc1NC(=O)N(CCc1cccc(C)c1)Cc1cc2cc(C)ccc2[nH]c1=O 1353201 MLNBASBNPAWRAD-UHFFFAOYSA-N 455.558 5.430 0 40 JKAB Cc1cc2cc(CN(CCc3ccccc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1C 1371180 FUNOWEKFDFTUBY-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)cc1C 1377353 AZMYJSYTIYXWOS-CQSZACIVSA-N 494.686 6.081 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCc3ccccc3Cl)cc2)n2ncnc2N1 1418580 WEBSDHVNLRFTGA-XMMPIXPASA-N 471.948 5.438 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(Cl)cc2Cl)N2CCOCC2)c1C 1448791 OVIJXQBNBLKJFL-FQEVSTJZSA-N 465.402 5.939 0 40 JKAB CCN(C(=O)[C@H](c1ccccc1)[C@H](C(=O)N(CC)c1ccccc1)c1ccccc1)c1ccccc1 1621949 JDKGWJUCSXRNCZ-LOYHVIPDSA-N 476.620 6.660 0 40 JKAB COc1cccc(OC)c1OCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1759910 MTEIKPYVQNUCSH-UHFFFAOYSA-N 464.949 5.593 0 40 JKAB C[C@H]1C[C@@H](C)CN(CCC(=O)O[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1 2130047 UZYZRISMGTUDCJ-DEPUBUJRSA-N 457.699 5.878 0 40 JKAB biogenic O=C1S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)N1c1ccc(Cl)cc1 2165122 BBLJRHNNINEPFV-MLPAPPSSSA-N 489.572 5.812 0 40 JKAB Clc1ccccc1C(OC(c1ccccc1Cl)c1ccccc1Cl)c1ccccc1Cl 2187408 SFJURWPDPVLKJN-UHFFFAOYSA-N 488.241 9.196 0 40 JKAB CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)cc1 2222781 YYHMWGVCKQJDPJ-UHFFFAOYSA-N 462.575 5.525 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1-c1ccccc1 2227290 JHJJQEMBLJGNRV-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB Cc1ccc(NC(=O)c2c(N)n(-c3cccc(C(F)(F)F)c3)c3nc4ccccc4nc23)cc1 2299415 HGYSNIAAQVVJMT-UHFFFAOYSA-N 461.447 5.735 0 40 JKAB CCOC(=O)CSc1nc2c(c(=O)n1-c1ccccc1OC)C1(CCCCC1)Cc1ccccc1-2 2299588 RSJAWECTQXJARY-UHFFFAOYSA-N 490.625 5.321 0 40 JKAB biogenic CCCCc1nc2sc3c(SCC(=O)c4ccc(Cl)cc4)ncnc3c2c2c1CCC2 2330091 FKWJMHSMYIBIDR-UHFFFAOYSA-N 468.047 6.699 0 40 JKAB CCOc1ccc(-n2c(SCCc3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 2343312 CDODYGRRKZEIRZ-UHFFFAOYSA-N 492.666 6.032 0 40 JKAB Cc1cc(Br)ccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccs1 2367256 MJLXNSNGLSCESR-UHFFFAOYSA-N 475.393 5.307 0 40 JKAB O=C(Nc1ccccc1)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 2377860 WABKIAYNFKIJNF-UHFFFAOYSA-N 465.984 7.317 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)c(Cl)cc12 2383091 AXERJOLHOIUNES-JOCHJYFZSA-N 471.937 5.570 0 40 JKAB COc1cc(CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc(OC)c1OC 2635765 OFGBSWZWCCVHAS-UHFFFAOYSA-N 474.582 6.074 0 40 JKAB CCCCOc1ccc(-c2ccc(C(=O)N[C@@H](Nc3ccccc3)C(Cl)(Cl)Cl)cc2)cc1 3015019 VWDYDTPRUSRXPJ-XMMPIXPASA-N 491.846 7.071 0 40 JKAB COc1ccc(S(=O)(=O)CCSc2cccc(C(=O)Oc3ccc(Cl)cc3)c2)cc1 3154687 CXIUXVZZKKHIBU-UHFFFAOYSA-N 462.976 5.134 0 40 JKAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc(C(C)(C)C)cc2)nc1C 3264274 HMMFZAUWORXUTC-UHFFFAOYSA-N 494.613 5.316 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NCCc1ccc(Cl)cc1Cl 3279539 GLIHEBHURJZYPP-UHFFFAOYSA-N 483.730 5.159 0 40 JKAB COc1ccccc1/C=C(/C(=O)O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccccc1 3363740 IPSRPGIPRBTVQA-CMDARFGASA-N 487.555 6.885 0 40 JKAB CC(=O)c1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(C)cc2)cc1 3534335 LSPNCMGWVBJDHM-UHFFFAOYSA-N 490.503 5.050 0 40 JKAB CC1(C)c2ccccc2C(C)(C)c2c1oc(=O)c1c3c(oc(=O)c21)C(C)(C)[C@H]1C=CC=C[C@@H]1C3(C)C 3852217 FNXJLMINFPJOIP-HKUYNNGSSA-N 482.620 6.639 0 40 JKAB biogenic CCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)c1 4122734 UBUIBHDLPSHPBU-UHFFFAOYSA-N 489.597 6.152 0 40 JKAB CCc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCCC2 4211526 FIMKBBYYQHJSNO-UHFFFAOYSA-N 483.431 6.456 0 40 JKAB CCOc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3ccccc3)n2-c2ccccc2)cc1 6090044 CCJGSHGHEFWWNQ-IBGZPJMESA-N 473.602 5.397 0 40 JKAB CC(C)c1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 6190829 LSKBCZSDQOXBAT-FQEVSTJZSA-N 452.542 5.957 0 40 JKAB Cc1oc2c(cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c3ccccc32)c1C(=O)OC(C)C 8438964 VLDWNHJPYGNQGC-UHFFFAOYSA-N 492.380 6.567 0 40 JKAB COc1ccc(CCN(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1 8687070 NXSBIDORNVIGPO-OAQYLSRUSA-N 482.568 5.189 0 40 JKAB CCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(C(C)(C)C)cc3)cc1)C2=O 8722045 DQMGHMCINNKCSM-UHFFFAOYSA-N 471.553 6.534 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(C)cc2)CC1=O 8755713 HTMXUFSXHLIFDC-IBGZPJMESA-N 475.976 5.606 0 40 JKAB CCc1ccc(/C=C/c2sc3cc(OC)c4ccsc4c3[n+]2CCCS(=O)(=O)O)cc1 8825481 GLHAFTQFZQHNHP-MDZDMXLPSA-O 474.649 5.423 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccc(Cl)cc2)cc1 8888281 SYUJBHDHQRTGLG-UHFFFAOYSA-N 455.867 6.772 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc(OCc3ccc(C(C)(C)C)cc3)cc(O)c2C(=O)O1 8918483 SDKNNOGZPNWINU-FXVWLTTGSA-N 464.602 6.751 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1CSc1nnc(-c2ccccc2Br)o1 9054063 NKFNSDOMQIUMFN-UHFFFAOYSA-N 461.772 5.939 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)cc2C)cc1 9237126 JNJOPZRAMUZECV-ZEQRLZLVSA-N 485.613 5.358 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9238010 WSRDVAVPYJOUDC-NHCUHLMSSA-N 477.977 5.005 0 40 JKAB O=C(c1csc(Nc2ccc(OC(F)(F)F)cc2)n1)N1CCC(Cc2ccccc2)CC1 9239928 LGNNURWQIFADKK-UHFFFAOYSA-N 461.509 5.880 0 40 JKAB Cc1cc(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c(C)n1[C@H]1CCS(=O)(=O)C1 9244530 QTFUXUNJRNRINE-SFHVURJKSA-N 497.667 5.111 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)o2)cc(OCC)c1OCC 9274746 HOBKHOXYRNALOA-UHFFFAOYSA-N 473.529 5.852 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccc(Cl)cc2)cc1 9308896 MZQHZBUTCCWSIK-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2-c2ccccc2)cc1 9308901 VUTQYGGHYGMUKA-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc(Br)cc1 9374639 MPCYRNRFSSRROT-QHAWAJNXSA-N 483.749 5.154 0 40 JKAB Cc1ccc(C)c(CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2)c1 9382829 WEINUTSIDLEIHX-UHFFFAOYSA-N 458.612 5.601 0 40 JKAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2I)CSC3)c(C)c1 9404445 YBNYQMMRYJCOTO-UHFFFAOYSA-N 475.355 5.093 0 40 JKAB CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)cc1 9409180 DAAPNRJSOXJBCJ-NDEPHWFRSA-N 483.568 5.368 0 40 JKAB Cc1cc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)n(-c2ccccc2)n1 9410467 DGPOIAOQPRCXMD-AEFFLSMTSA-N 472.496 5.351 0 40 JKAB O=C(Nc1ccc(Sc2nc3ccccc3[nH]2)cc1)C1CCN(C(=O)Nc2ccccc2)CC1 9546054 XRVSCNQNUPQZLQ-UHFFFAOYSA-N 471.586 5.597 0 40 JKAB CCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1 9892670 NVZJSTIASPKONB-UHFFFAOYSA-N 496.991 5.465 0 40 JKAB C[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(c1ccccc1)c1ccccc1 10000239 PMODQHHAYZYZTK-XRHWURSXSA-N 493.651 5.722 0 40 JKAB Cc1ccc(CCCNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 10110420 BOHJLPKYDQLILZ-UHFFFAOYSA-N 491.440 5.246 0 40 JKAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1 10218677 KZMAENFPRDUXDT-UHFFFAOYSA-N 491.443 5.380 0 40 JKAB CC(C)c1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10334616 CDYFGDQOGGMAID-UHFFFAOYSA-N 456.995 5.682 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n2)cc1C 11617353 PFHIHKGMDUVHTG-UHFFFAOYSA-N 477.611 5.504 0 40 JKAB CCCc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)C2c3ccccc3Oc3ccccc32)n1 12007461 XGRVGACAJMMKBI-UHFFFAOYSA-N 493.523 5.044 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]32C(=O)N(C)c3ccc(C)cc32)cc1 12124594 YLIVHOAWJHQCOP-ZEQKJWHPSA-N 488.385 5.439 0 40 JKAB c1ccc(COc2ccccc2[C@H]2Oc3ccccc3[C@H]3CC(c4cccc5ccccc45)=NN32)cc1 12192468 BYBBTJXIHCKVPU-LXANVCGNSA-N 482.583 7.661 0 40 JKAB CCCc1nc(NC(=O)c2cc3cc(OC)ccc3o/c2=N\c2ccc(C)cc2)sc1CC 12350420 VIJOKLGVSKIHAV-RFBIWTDZSA-N 461.587 6.206 0 40 JKAB COc1c2c(c(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c(OC)c1OC)C(=O)OC2 12418063 VBJQYTRBSHYBTG-UHFFFAOYSA-N 488.565 5.732 0 40 JKAB CCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccc(Br)o3)n2)cc1 12442195 GCVBHFOZJKQTKE-UHFFFAOYSA-N 473.352 5.311 0 40 JKAB Cc1ccc(N[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1S(N)(=O)=O 12514586 WOBSLHAFNQXERN-HXUWFJFHSA-N 497.926 5.107 0 40 JKAB Cc1cc(=O)oc2cc(NC(=O)c3ccccc3SCC(=O)N(C)C3CCCCC3)ccc12 12566569 YAEZTCHNZGNHRP-UHFFFAOYSA-N 464.587 5.237 0 40 JKAB COc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)Nc2cccc(C(C)=O)c2)cc1 12600256 ANMGSJAONVAGGR-UHFFFAOYSA-N 492.000 6.135 0 40 JKAB CC(=O)c1cccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCC3)nc(C)n2)c1 12602779 UTLIVRNIRZOUTQ-QTJGBDASSA-N 462.594 5.072 0 40 JKAB biogenic,in-vitro Cc1ccccc1-c1noc(CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)n1 12622384 DUXKUILKZDNGLC-UHFFFAOYSA-N 465.482 5.831 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1nnc(-c2ccccc2)o1 12700850 WJAPKPFGBUWKIM-MRXNPFEDSA-N 451.621 6.339 0 40 JKAB Cc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=O)Nc2cccc(Cl)c2)cc1 12704107 NYLSAZYNEVYSRT-UHFFFAOYSA-N 459.977 6.341 0 40 JKAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1ccc(C)cc1 12712751 SRFIHAWJYNYEET-LJAQVGFWSA-N 497.643 5.239 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(=O)c1ccc(Br)cc1 12788624 VKJZMUMEIZZAIA-CJNGLKHVSA-N 478.437 5.312 0 40 JKAB CC(=O)N(c1ccc(Cl)c(Cl)c1)c1nc(CSc2nnnn2C2CCCCC2)cs1 12800551 VXGOSJRFZYEWAJ-UHFFFAOYSA-N 483.450 5.919 0 40 JKAB O=C(COC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)Nc1ccccc1SC(F)F 12935411 KDQDPYKMXVGRTB-UHFFFAOYSA-N 477.510 5.297 0 40 JKAB Cc1ccc(CSc2nc(Oc3cccc(C(F)(F)F)c3)c3sc4ccccc4c3n2)cc1 12954826 HAWYVMPYGQLBMM-UHFFFAOYSA-N 482.552 8.256 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(NC(C)=O)cc2)cc1 13026805 BRAYSMJLXDUXCI-SANMLTNESA-N 473.573 5.247 0 40 JKAB COc1cccc([C@H](CNC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)N2CCCC2)c1 13039439 ACBVPFINIQLWDT-NDEPHWFRSA-N 466.585 5.115 0 40 JKAB C[C@@H]1CCCCN1C(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@H](C(C)(C)C)C3 13065324 QUXZZBGMEDFFCX-WBVHZDCISA-N 457.709 6.213 0 40 JKAB Cc1ccc(-c2nc(COC(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)cs2)cc1 13129347 HTBNFFOXVUBCPP-UHFFFAOYSA-N 469.541 6.467 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(F)c3)n2C2CCCCC2)cc1OC 13141079 BNYIFLOVTDLGRM-UHFFFAOYSA-N 470.570 5.337 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494944 FAVVMJYDKFYBCW-QHCPKHFHSA-N 476.600 5.261 0 40 JKAB Cc1ccc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1C 13499138 UERMRJRWSQXSKQ-HHHXNRCGSA-N 490.696 6.169 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4C)n12)CC[C@@H](C)C3 13499780 WODYGFSCXHNMHL-CYBMUJFWSA-N 451.621 5.065 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccccc2)cc1 13502377 QSCVLYOIIQEIEL-SANMLTNESA-N 457.574 5.317 0 40 JKAB CCOC(=O)c1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 13502422 QTULJILMQUDZJR-AREMUKBSSA-N 485.584 5.095 0 40 JKAB CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 13671557 HMJFKZHYVULKSV-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 13946345 KVYRGXRGXYQOAN-UHFFFAOYSA-N 464.308 7.017 0 40 JKAB Cc1cc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 14135504 UANOBCBQVJGYNJ-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1 14269376 HJGUABPWEQAXRU-UHFFFAOYSA-N 473.554 5.318 0 40 JKAB Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(OCc2ccccc2)cc1 16347602 SDHBHZWUHBSAFH-UHFFFAOYSA-N 450.563 7.103 0 40 JKAB CCOP(=O)(OCC)c1nc(Cc2ccc(Cl)cc2)oc1NCc1ccc(F)cc1 16750210 YFEKTWWSFQSUNE-UHFFFAOYSA-N 452.850 5.561 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(OC)cc2)c1 16752048 MCRMKNOJTNOPSS-AREMUKBSSA-N 469.537 5.957 0 40 JKAB O=C(Cn1nc(-c2ccc(Br)cc2)n(-c2ccccc2)c1=S)Nc1ccc(Cl)cc1 16769214 QLEFZHOOLSBOQO-UHFFFAOYSA-N 499.821 6.125 0 40 JKAB CCn1c(SCC(=O)NCc2ccccc2Cl)nc2c(-c3ccccc3)csc2c1=O 16845087 OMPIQFMMWISHLM-UHFFFAOYSA-N 470.019 5.207 0 40 JKAB Cc1c(N2C(=O)[C@H](C)S[C@H]2c2ccc(OCc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 17197866 KSXOBQBTQJZIQW-MMTVBGGISA-N 485.609 5.231 0 40 JKAB O=C(NC[C@@H]1CCC[C@@H](CNC(=O)N2CCCc3ccccc32)C1)N1CCCc2ccccc21 19075345 RLCDYELCLCCGPV-FGZHOGPDSA-N 460.622 5.118 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 20108449 IMQKYPAZVKUXEX-SFHVURJKSA-N 456.995 5.106 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c(C)c1 20451952 SMVPQYDTEXJMIQ-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20457240 OZBGQBCBIGSAHA-VWLOTQADSA-N 465.062 6.145 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 20488378 VNQYOSFJEZFIJW-QFIPXVFZSA-N 472.994 5.554 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)c1C 20766374 FTVRHGXNEHRDCR-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 22273817 POGVRMKMTPTUFE-UHFFFAOYSA-N 470.594 5.111 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 22274892 IISNBVCXLCTBAC-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c(C)c1 22367078 ZPMLLHLLGMBLJI-OBDPMMFOSA-N 494.701 5.415 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc(OCC)cc2)cc1 22708011 WNVLSLYJRYYLDA-UHFFFAOYSA-N 472.368 6.416 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Nc4ccc(C(C)(C)C)cc4)c23)C1 25460506 ZDGMMSYEKIEUCB-KRWDZBQOSA-N 450.652 5.689 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1C(=O)c1ccccc1 27987217 QNWGBBKYXONJDM-UHFFFAOYSA-N 475.953 5.656 0 40 JKAB Cc1cc(/C=C2\NC(=O)N=C2O)c(C)n1-c1sc2c(c1OCC(=O)Nc1ccccc1)CCCC2 32121261 DCFVYJUZQMHFJL-MOSHPQCFSA-N 490.585 5.073 0 40 JKAB COc1ccccc1[C@H](CNC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1)N1CCCC1 32902422 DSPPRFYAMRGGFJ-VWLOTQADSA-N 467.569 5.584 0 40 JKAB CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCc3ccc(Cl)cc3)nnc12 32986115 VRCQUSGIDNFRNM-UHFFFAOYSA-N 496.036 5.072 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cccc(Cl)c2Cl)cc1OC 33601384 RHGNMBLSQABFGV-UHFFFAOYSA-N 480.129 5.648 0 40 JKAB OC1=NC(=S)S/C1=C\c1c(OCc2ccc(Br)cc2)ccc2ccccc12 33683988 AQJDPEDGWGCFQI-ODLFYWEKSA-N 456.386 6.510 0 40 JKAB C=CCc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(OC)c1OCc1cccc(C)c1 33728100 UKBSDEFDXASYJQ-OEAKJJBVSA-N 486.524 5.406 0 40 JKAB O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1Sc1ccc(Cl)cc1 33785864 ZYFJXTDMNJTCJF-WUXMJOGZSA-N 467.930 5.415 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OC(C)C 33794423 BJGPYZDPNVZZRF-JMIUGGIZSA-N 474.966 5.119 0 40 JKAB O=C(C1CCN(c2ccc(Sc3cccc(F)c3)nn2)CC1)N1CCC(Cc2ccccc2)CC1 35372067 MZKRGGPGENKODI-UHFFFAOYSA-N 490.648 5.465 0 40 JKAB COc1cc(/C=C2/SC(Nc3ccccc3C)=NC2=O)ccc1OCc1ccc(Cl)cc1 35645541 ZLYDXFWZBBFFGV-OEAKJJBVSA-N 464.974 6.318 0 40 JKAB O=C1N=C(Nc2ccc3ccccc3c2)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1 35646509 HBWPOMZHOCLMOC-HMAPJEAMSA-N 475.367 6.945 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@](C)(O)[C@H]5CC(C(C)C)=NO5)[C@@]4(C)CC[C@@H]32)C1 36465516 LTQKKHOXGJGNJU-JSFMQPAASA-N 471.682 6.049 0 40 JKAB O=C(c1ccc(S(=O)(=O)c2ccccc2)o1)N(Cc1ccc(Cl)cc1)c1ccccn1 40321542 TWMPUHZEAHFGLV-UHFFFAOYSA-N 452.919 5.008 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1ccccc1 44086910 PFMLSLNRBWDALW-UHFFFAOYSA-N 478.415 6.341 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)N3CCCCC3)n2-c2ccc(OC(F)F)cc2)cc1 44088169 FJGHHCUIRPNTBY-UHFFFAOYSA-N 457.546 5.554 0 40 JKAB COc1ccc(-c2nc(CN(c3ccccc3OC)S(=O)(=O)c3ccccc3)c(C)o2)cc1OC 48989945 HXRGACMVBLYGMO-UHFFFAOYSA-N 494.569 5.071 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1 59472568 YWEKBDPTTUCRJZ-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCc3ccccc3Cl)sc2c1 59478027 UQWUMXVDXAFAAL-CVEARBPZSA-N 461.008 6.072 0 40 JKAB CCOc1ccc(-n2c(SCc3ccccc3C(F)(F)F)nc3ccccc3c2=O)cc1 67259643 ZHCJTVULVVXNEW-UHFFFAOYSA-N 456.489 6.096 0 40 JKAB Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl 68705007 ZEKXDHNHFYXURQ-UHFFFAOYSA-N 495.737 6.714 0 40 JKAB COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 96335922 ICAGPVWVAFTKIV-REWPJTCUSA-N 482.319 5.640 0 40 JKAB CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102187821 XEFTURXBGVCKDL-LRGYGIHKSA-N 463.555 5.430 0 40 JKAB CC(C)CCn1c(SCC(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(Cl)ccc2c1=O 103063358 KXUGVRWDUMTELB-XLSPSMHOSA-N 462.059 5.129 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)C23C[C@@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)cc1OCC 104896071 IVJXHEGOXMVDFJ-MFSIIXQISA-N 461.646 6.508 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C(=O)N1Cc1ccc(F)cc1 106689796 SJKBYCQABVMUPO-MYKKPKGFSA-N 494.950 6.858 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(F)cc1 106692557 DGYNBLJNYCDWPB-QRVIBDJDSA-N 467.493 5.789 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2)C1=O 106701252 DOHMEVMWKXQMMV-KQWNVCNZSA-N 460.555 5.694 0 40 JKAB C[C@H]1CCCCN1CC(=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 110519496 XNSULRDAZVJFJG-QJOORWGJSA-N 496.482 6.991 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1)c1ccccc1 113964825 AQCHWPCJKJDUCT-XMMPIXPASA-N 450.604 5.151 0 40 JKAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]21 138907999 JKRLBOXTMOJZPP-ASUYLVSUSA-N 477.775 5.401 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 222532260 KFDUZPGHLUIBAG-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB Cc1ccccc1CN(C(=O)CC(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)NC(C)(C)C 222702602 IYXJABBZVGGDMU-QHCPKHFHSA-N 456.630 5.849 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 222924187 DFIMUFNUTYGGJK-QGZVFWFLSA-N 473.375 5.409 0 40 JKAB Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1S(=O)(=O)Nc1cccc(C)c1C 222933321 HWIXTFLFKPWBBK-NRFANRHFSA-N 476.642 5.782 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 223040762 TUKAUYGQARAIOT-ZEQRLZLVSA-N 469.054 5.460 0 40 JKAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)C(C)C)cc1 223132172 RLLPLSMVVNONER-SANMLTNESA-N 479.020 5.261 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(C)cc1 223409024 VVYIGCYVLUQFKM-VWLOTQADSA-N 464.606 5.002 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223418727 BAYRLYCPKJZYLO-IZLXSDGUSA-N 482.653 5.730 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C(=O)NCC(C)C)c2ccccc2)cc1 223562396 XODZLYDPWRXDHQ-MUUNZHRXSA-N 458.602 5.170 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 223611049 DSTKYQKBFRJYMZ-QHCPKHFHSA-N 461.071 5.854 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 223658059 FGCHBTIDKZRKII-WXVAWEFUSA-N 460.593 5.313 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 223814821 OWPXCJQDBFORSA-KRWDZBQOSA-N 479.473 5.703 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1 223883556 SCNONCPRZCENGE-MOPGFXCFSA-N 459.438 5.149 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 223906381 LFQGHQWZKWDQIN-LOSJGSFVSA-N 457.578 5.255 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 224244704 MKKKUUIYKLRPKH-INIZCTEOSA-N 453.435 5.275 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)c1 224246986 HYLGKXIIINKHDB-DNQXCXABSA-N 478.042 6.965 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224261129 FRGRKMMLVYKFDL-HHHXNRCGSA-N 456.630 5.482 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 224271507 KYGXPZSZVNFGJL-FQEVSTJZSA-N 471.425 5.309 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1C 224280031 JXSGFORWJQENRE-JWQCQUIFSA-N 492.069 7.273 0 40 JKAB COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1cccc2ccccc12 224305211 VLMGGOGRRMVXQR-UHFFFAOYSA-N 465.593 6.522 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224316317 IWTQVWJSAVXZGW-KRWDZBQOSA-N 467.462 5.583 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1 224353519 FGWLZRYAOXSLQL-QGZVFWFLSA-N 497.488 5.425 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 224485403 ATHNZEUIUSWCOZ-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 224538720 YAVZRAGENXDJCL-UHFFFAOYSA-N 453.369 6.744 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 224584189 USZFIGIXLMXGIR-LJAQVGFWSA-N 470.657 6.097 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C(C)C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224819107 OXKCUCCXEJCYFD-MUUNZHRXSA-N 486.656 5.662 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 224946443 AOCCQZNMHFOBAY-VWLOTQADSA-N 466.984 5.186 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 225148427 QFEGXKSHIOLQJD-SFHVURJKSA-N 477.045 5.579 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 225197915 RIADAZMFOBTPKH-SFHVURJKSA-N 465.034 5.685 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 225208104 JBJVMAPLHDDCCA-RUZDIDTESA-N 454.586 5.078 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225251369 GWSWNQGHAHMRCQ-SSEXGKCCSA-N 482.668 6.017 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)cc(C)c1C 225254752 HJUGIFOIOSOROG-HXUWFJFHSA-N 489.454 5.087 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225300754 DQOYSGCKAOIRBU-QHCPKHFHSA-N 493.475 6.003 0 40 JKAB O=C(Cc1ccc(-c2csc(-c3ccncc3)n2)cc1)Nc1ccccc1Oc1ccccc1 225340565 RFJZFEHQHWTZNY-UHFFFAOYSA-N 463.562 6.846 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 225387419 XNTBQPPTLZKLEO-NDEPHWFRSA-N 491.075 6.137 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 225494600 FREOPABUPUHGKE-AUSIDOKSSA-N 461.071 5.604 0 40 JKAB C[C@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)C1 225577329 NHMZONLFSZRYMT-OYRHEFFESA-N 471.041 5.384 0 40 JKAB CC(C)c1nc(Cc2ccc(NC(=O)[C@H]3CCCN(Cc4ccc(Cl)cc4Cl)C3)cc2)no1 225907905 VQUSBSJGMNQWNF-IBGZPJMESA-N 487.431 5.941 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1nc(N2CCCCC2)cc(N2CCCC2)n1 225973216 PWSIPHHYWBMWOC-UHFFFAOYSA-N 499.128 5.519 0 40 JKAB COc1ccccc1-c1ccc(CN2C[C@@H](c3ccc(F)c(F)c3)[C@@]3(CCCC(=O)N3)C2)cc1 257213592 CIGAHSKZECALFA-NEKDWFFYSA-N 462.540 5.279 0 40 JKAB Cc1cc(Nc2cccc(C(=O)N3CC[C@@]4(O)CCCC[C@H]4[C@@H]3c3ccc(F)cc3)c2)nc(C)n1 257246328 ITPODQWHEJROSW-MPYJOUPCSA-N 474.580 5.485 0 40 JKAB O=C(c1ccc(Cc2ccc(F)cc2)nc1)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257320517 VXEKGQGDWRCURL-JOCHJYFZSA-N 473.523 5.549 0 40 JKAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(OC)c(C)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260805443 DBOJQGJRXIFZPU-MOPGFXCFSA-N 487.449 5.123 0 40 JKAB Brc1ccccc1CSc1nnc(SCc2ccccc2Br)s1 408603188 DZOFHGUGKTYREJ-UHFFFAOYSA-N 488.295 6.648 0 40 JKAB Cc1cc(Br)ccc1NCc1cccc(OCc2ccc(Br)cc2)c1 408608149 KONULDYHWGISBS-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408617037 BFTPMGPCDREAJL-UHFFFAOYSA-N 464.952 6.348 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1)c1ccccc1 408623096 OVTREXJPDXCJPQ-UHFFFAOYSA-N 472.566 5.697 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(OC)cc3)n2)cc1 408694618 KYRIHIQXBZBPET-UHFFFAOYSA-N 493.361 5.356 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408695251 PNGLQHWGWCIUFP-NRFANRHFSA-N 462.930 5.076 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2ccc(C)c(C)c2)cc1 408698065 NEZQUROSVGGIMF-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB O=C1N[C](Nc2ccccc2F)S/C1=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1 408813949 FIGIDMAFOCVFBU-UHFFFAOYSA-N 474.364 6.474 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1cccc(F)c1 409056931 FKMXTJNAQOHJTI-UCQKPKSFSA-N 483.948 6.698 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409059802 OMYNKHRULSNFDB-UCQKPKSFSA-N 491.521 5.222 0 40 JKAB COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccc(Cl)cc1 409076400 AEECXWSXPJFTGW-STZFKDTASA-N 471.022 5.660 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3ccccc3)c(OCC)c2)cc1 409116031 LESLOEUHTBPUQL-UHFFFAOYSA-N 456.380 6.438 0 40 JKAB CC1(C)OC(=O)C([C@H](c2ccccc2OCc2ccccc2Cl)c2c[nH]c3ccccc23)C(=O)O1 409117315 MXXHKSXHOLGMOZ-XMMPIXPASA-N 489.955 5.985 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(I)c1OCc1ccccc1 409136358 TZUDXWHKHRTECM-UHFFFAOYSA-N 473.354 6.189 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)c4ccccc4)C3=O)cn(Cc3ccccc3)c12 409138781 HXDMQNPZFZGUHJ-QQXSKIMKSA-N 480.589 6.171 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)Oc1ccccc1Cl 409158257 SHNQEUHPFZNNPD-MRXNPFEDSA-N 459.015 5.946 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O)Nc1cccc(Cl)c1 409163909 ZISCQVWGRYSHGM-WSDLNYQXSA-N 496.947 5.733 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409175554 ZOOHUUPZPXNWDA-MEZHFHTQSA-N 470.616 7.902 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409350152 SXVCGVNKKSGPHD-CQSZACIVSA-N 492.432 5.135 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc3ccccc3c2C)n1CC 409358466 UPAPUBWZZQBYAU-UHFFFAOYSA-N 474.630 5.940 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1 585267608 PVSBROFIQUDRCV-MHZLTWQESA-N 481.951 5.533 0 40 JKAB C[C@@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CCC(=O)O)Cc3cccc(F)c3)ccc2O1 585267868 SGRGAPVMBHKZNP-HHHXNRCGSA-N 481.951 5.533 0 40 JKAB O[C@]1(COc2ccc(Cl)c(Cl)c2)CCCN(Cc2ccc(OCCN3CCCC3)cc2)CC1 585271073 GPXQEQTYLCOJRH-AREMUKBSSA-N 493.475 5.264 0 40 JKAB O=C(c1cnc(C2CC2)nc1)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643569208 NJYUXKMMQIMROJ-UHFFFAOYSA-N 468.645 6.357 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)c1ccccc1F 643584377 ORCFWSHABACHTO-NRFANRHFSA-N 454.586 5.408 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1 623808 HWLGXOFSMYQGBA-UHFFFAOYSA-N 480.033 5.342 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc2ccccc2c1=O 779418 SYEPZKWUAAFCJB-UHFFFAOYSA-N 486.380 5.432 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNc2ccc(C)cc2)n1-c1ccccc1 892456 WEWDSZYGWQXDGK-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1 896854 YNVQCYSJZNCGFQ-SFHVURJKSA-N 496.592 5.515 0 40 JKAB Cc1ccc(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)cc1C 995807 DBUBJKKRFHHARQ-UHFFFAOYSA-N 489.295 6.047 0 40 JKAB Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 1331664 AFZFMTAXVRQATL-HHHXNRCGSA-N 454.595 5.690 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCO2 1333508 IFUDVNIYJMUNGV-DEOSSOPVSA-N 480.561 5.453 0 40 JKAB aggregator O=C(NC1CCCCC1)[C@H](c1ccccn1)N(C(=O)Cc1cccs1)c1cccc2ccccc12 1336216 FGOZSTGOIVWZCV-NDEPHWFRSA-N 483.637 6.062 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)Nc1ccccc1Oc1ccccc1 1346501 JMGNLWLYVRKYKJ-UHFFFAOYSA-N 487.972 5.992 0 40 JKAB CSc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 1413589 GWQHJLJXVWFMAX-QAPCUYQASA-N 466.916 6.171 0 40 JKAB COc1ccc(C(=Cc2cc(OC(C)=O)c3ccccc3c2OC(C)=O)c2ccc(OC)cc2)cc1 1601651 KNOJRIKBIQOWDV-UHFFFAOYSA-N 482.532 6.297 0 40 JKAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC[C@H](C(C)(C)C)C3 1832557 QRCGAWHFUZEHSY-INIZCTEOSA-N 470.660 5.562 0 40 JKAB CCCc1nc2sc3c(SCC(=O)c4ccc(Cl)cc4)ncnc3c2c2c1CCCC2 1901259 QCNUWVCIYBBPJQ-UHFFFAOYSA-N 468.047 6.699 0 40 JKAB COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc(C(C)C)cc3)C2=O)cc1 2095900 NOFPMOQTZWVSEN-BHBYDHKZSA-N 493.607 5.185 0 40 JKAB biogenic CCOc1ccccc1-c1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c2ccccc2n1 2105339 AUZWNMGFSWWPKG-UHFFFAOYSA-N 451.353 6.537 0 40 JKAB COC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C(C)C)cc3)N2C1=O 2107284 BQAYHSCPQPCYDP-BDYUSTAISA-N 493.563 5.561 0 40 JKAB biogenic COc1ccc(-c2nc(N(C(=O)CCc3ccccc3)c3ccccc3Cl)sc2C)cc1 2170679 NFGAXJDYDAKTFX-UHFFFAOYSA-N 463.002 7.078 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2F)C2=NC3=C(CCc4ccccc43)[C@@H](c3cccc(OC)c3)N12 2181259 GZTDTBPJTLOFIW-AREMUKBSSA-N 496.542 5.301 0 40 JKAB CSc1nc(N2CCCCC2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CC(C)(C)OC4 2263542 BJPQJTJJHDJGJJ-UHFFFAOYSA-N 476.671 6.470 0 40 JKAB O=C(Nc1cccc(O)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 2757334 HFHIIAZJZSHRGM-WBVHZDCISA-N 481.272 5.264 0 40 JKAB O=C(NOCc1c(Cl)cccc1Cl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 3029411 MVDSUFBZYFTSND-UHFFFAOYSA-N 492.199 5.737 0 40 JKAB CCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc(OC)c2)c2ccccc2)C[C@H]1C 3043599 ZXEGFJPLCRXGGD-JIPXPUAJSA-N 456.586 6.399 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2OC[C@@H]2CC=CCC2)sc2c1CCCC2 3196015 NULLFAWTGIBIMK-QGZVFWFLSA-N 463.603 6.226 0 40 JKAB CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N(CC)c2ccccc2)c(Cl)cc1Cl 3229508 ASPNUUKVWOATHD-UHFFFAOYSA-N 493.412 5.860 0 40 JKAB O=C(Nc1nc2c(F)c(F)c(F)cc2s1)c1cc(-c2ccc(F)cc2)nc2ccccc12 3241815 JUYGURGFCDCNTK-UHFFFAOYSA-N 453.420 6.320 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2cc(Br)ccc2Cl)c2ccc(C)cc2)cc1 3247850 JFQVMSGDKDUGPJ-QFIPXVFZSA-N 457.751 6.500 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](OC(=O)/C=C/c2ccc(Br)o2)c2ccccc2)c1 3284866 SOSRZROETPJYOC-UFSNDUKISA-N 468.303 5.181 0 40 JKAB O=C(O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1cccc(I)c1 3316097 JFZLZHILXVUSCP-QFIPXVFZSA-N 481.289 5.554 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N(c2ccccc2)C(C)C)n1CCc1ccccc1 3363099 MSPUGJWNJCNWGR-UHFFFAOYSA-N 486.641 5.730 0 40 JKAB CCc1nnc(NC(=O)c2sc3nc(-c4ccc(OC)cc4)cc(-c4ccccc4)c3c2N)s1 6135561 INKZJOSMMYPGFT-UHFFFAOYSA-N 487.610 5.887 0 40 JKAB CCN(CC)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc(-c2ccc(OC)cc2)cs1 6511293 ZIUIUKORAUSGNZ-UHFFFAOYSA-N 488.053 5.616 0 40 JKAB CSc1nnc(-c2cccc(-c3nnc(SC)n3-c3ccccc3)c2)n1-c1ccccc1 8398854 AWMUVWFJKKUKRR-UHFFFAOYSA-N 456.600 5.626 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNC1CCCCC1 8432029 DFYDAKVMJHWJEW-MHZLTWQESA-N 452.642 6.875 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Cl)cc1Cl 8452784 GRZOJVIUVZXVRH-UHFFFAOYSA-N 476.216 6.309 0 40 JKAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc23)cc1 8595537 TZVQIHAYYVBFES-DEOSSOPVSA-N 484.499 5.194 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)c(C)c1 8604421 JUVROPSKAHYSGO-UHFFFAOYSA-N 463.950 5.124 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 8617365 NXMZGDZYQKYPPT-QFIPXVFZSA-N 462.623 5.153 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCN(Cc3ccccc3)CC2)o1 8717737 GNPOGMPHMPDNIV-QHCPKHFHSA-N 492.417 5.886 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3c(OC)cc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 8766489 UZGNASYUGPZPND-ZJSXRUAMSA-N 493.357 5.487 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1Cl 8810098 KIBCDMSGKLUSBS-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB COCCn1c(SCc2csc(-c3cc(Br)ccc3OC)n2)nc2ccccc21 8826127 DQXGSSZZXGWWFZ-UHFFFAOYSA-N 490.448 5.870 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1cccc2c(Cl)cccc12 8832141 BCDMGFJMTJSKED-UHFFFAOYSA-N 467.739 7.861 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)nn12 8832824 FXLANIYPOGWYRO-UHFFFAOYSA-N 494.989 5.201 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(OCc2ccccc2)cc1 8832897 BJJAWWOPROUAGZ-UHFFFAOYSA-N 479.561 6.201 0 40 JKAB CCN(CC)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 8833096 DGJCUALJYCSPNP-SDNWHVSQSA-N 488.440 6.626 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)c2C(N)=O)C1 8901398 QKVPOCMEBZEWMU-ISBHARSQSA-N 483.033 6.563 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OCc4ccccc4)c(OC)c2)N3)C1 8919898 HDIJGHQJURBOCL-FQRUVTKNSA-N 490.669 7.306 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4[C@@H]3CCCC)ccc12 8952197 HQHYUDWSTNBWEV-MOMDTQCHSA-N 483.649 5.535 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 9142387 CAPAOCZZCMFNIF-UHFFFAOYSA-N 468.003 6.061 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCC[C@H](c4nc5ccccc5[nH]4)C3)c3ccccc3n2)cc1 9219589 PEVHZQDLYOACJI-FQEVSTJZSA-N 462.553 5.807 0 40 JKAB c1ccc(CCSc2ncnc3c2sc2nc(-c4ccccc4)c4c(c23)CCCC4)cc1 9282729 URHHMLGBFMEYOI-UHFFFAOYSA-N 453.636 7.120 0 40 JKAB Cc1ccc(C)c(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)c1 9290573 SCMBRGBBTHJBKM-LADGPHEKSA-N 451.339 6.447 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)ccc2C)c1 9296286 SOYBLHXDQQLPIL-UHFFFAOYSA-N 463.006 5.859 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(F)cc2)N2N=CNC2=N3)c1OC 9345268 NNFOLZZIXOCFNA-NOZRDPDXSA-N 490.922 5.301 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)c(C)c1 9365284 PGDBKRWYJQRWJK-UHFFFAOYSA-N 474.611 5.805 0 40 JKAB O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2)c1cc(Br)ccc1Cl 9367691 KRYXTKWKILYUCW-UHFFFAOYSA-N 469.191 5.941 0 40 JKAB COc1cc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2cccc(C)c2)cc(OC)c1OC 9374644 MGNRFRWTRJUZSI-UHFFFAOYSA-N 472.541 5.018 0 40 JKAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)CCC3CCCC3)scc12 9381552 YWFVGPKQHONOPP-UHFFFAOYSA-N 473.982 5.186 0 40 JKAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)c3cccc(Cl)c3)scc12 9381582 YSCLEVMXRWPMRI-UHFFFAOYSA-N 488.352 5.183 0 40 JKAB O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCS[C@@H]1c1ccc(Br)cc1 9434083 FGABYJSQQXDWLG-OAHLLOKOSA-N 453.210 5.192 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1ccc2c(c1)-c1ccccc1C2 9534966 AGFLPKMKUGCBKU-HSZRJFAPSA-N 485.584 5.809 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1 9608005 XDNNEQBAWMOPOG-UHFFFAOYSA-N 454.939 5.229 0 40 JKAB CCN1C/C(=C\c2ccc(OCc3ccccc3)cc2)c2nc3ccccc3c(C(=O)O)c2C1 9631487 JJWDFMYUDDAENF-CJLVFECKSA-N 450.538 5.888 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)n2-c2ccccc2)c1 9634974 KBAYTXYPWHOKKD-UHFFFAOYSA-N 494.624 5.776 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3ccccc3Cl)c2n1 9663800 OXWJPHNEHFDKAO-UHFFFAOYSA-N 453.709 5.064 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCc1cn2cc(Cl)ccc2n1 9672289 YSZHGOJURMQWPU-UHFFFAOYSA-N 473.052 5.793 0 40 JKAB CCN(C(=O)CSC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)c1cccc(C)c1 9674298 FWSOJMJSLSVNMY-XMMPIXPASA-N 468.582 5.113 0 40 JKAB Cc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(Cc3cccs3)C2=O)cc1 9934004 ZIKOVIKHURUBQN-HXUWFJFHSA-N 453.951 5.076 0 40 JKAB O=C(CCc1ncc(-c2ccccc2)o1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 10308686 NVXBZYXKBMAHAE-UHFFFAOYSA-N 466.516 5.582 0 40 JKAB O=C(CCCS(=O)(=O)Cc1ccccc1)N(Cc1ccccc1)c1nc2ccc(F)cc2s1 10689012 GZAGDWDODTWCRG-UHFFFAOYSA-N 482.602 5.364 0 40 JKAB Fc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)no3)nnc2-c2ccncc2)cc1 11023700 KBVRUJHYDBTTAL-UHFFFAOYSA-N 464.913 5.464 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc(Cl)cc2)oc2ccccc12)c1cc(-c2ccccc2)on1 11915824 UYLFUBOUMYPYFR-UHFFFAOYSA-N 457.873 6.246 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)cc1 12195564 GZDUMZKBMZQIHH-NQIIRXRSSA-N 457.418 6.475 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Oc1ccccc1-c1ccccc1)C12CC3CC(CC(C3)C1)C2 12376992 DLAFBEUUSZXOPO-UHFFFAOYSA-N 491.553 8.320 0 40 JKAB CCc1ccc(N2C(=O)[C@H](C)S[C@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1 12413297 WMTOOOOFHDTUAP-MRDQGFSESA-N 463.002 5.771 0 40 JKAB CC1=CC(C)(C)N(C(=O)CSc2nc(O)cc(CSc3ccc(Cl)cc3)n2)c2ccccc21 12436554 AFVNEIULPMNUEH-UHFFFAOYSA-N 498.073 6.449 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12 12475836 MNCWJDLWTUJJIO-NDEPHWFRSA-N 469.585 5.522 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)Cc1cccs1 12476586 IKUITQJLJMBYTJ-AREMUKBSSA-N 496.698 5.970 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2ccco2)c1 12479157 ISGOCKSTTOERAM-SANMLTNESA-N 460.574 5.163 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl 12491607 FCDNJEDOHZKPNP-KGVSQERTSA-N 481.788 6.100 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2CCc2ccccc2)cc1 12496384 CEMGQMCJMTZODW-UHFFFAOYSA-N 492.048 5.826 0 40 JKAB Cc1oc2cc(OCC(=O)N[C@H]3CCCC[C@@H]3C)ccc2c(=O)c1Oc1ccc(-c2ccccc2)cc1 12529222 WGNKYKJHUFSDGZ-DCFHFQCYSA-N 497.591 6.634 0 40 JKAB CC(=O)Nc1cccc(N[C@@H](C)C(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c1 12557968 JABAESBYBVDUIN-OYHNWAKOSA-N 450.926 5.070 0 40 JKAB Cc1ccc(-n2c(C)c3c(c2C)[P@](=O)(Nc2ccc(C)c(C)c2)N(c2ccccc2)N=C3)cc1 12564807 YCJAPOLQEAYXEV-UMSFTDKQSA-N 468.541 6.804 0 40 JKAB Cc1ccc([C@]2(C(F)(F)F)NC(=O)N3C(=C2c2nc4ccccc4s2)Sc2ccccc23)cc1 12584326 KHKDOFLSQMUOLO-DEOSSOPVSA-N 495.551 7.067 0 40 JKAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1cccnc1 12634665 IFEDYUODNWOVMC-OXQOHEQNSA-N 456.015 5.153 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](c1ccc(OC)cc1)C1CC1 12660292 IYDNDHPDBKEZBK-UYNWTIJZSA-N 497.720 6.696 0 40 JKAB biogenic CCOc1ccc(-n2c(S[C@H](C)C(=O)NCc3cccs3)nnc2-c2ccccc2OC)cc1 12732848 WCNNFHWNBWQAPJ-QGZVFWFLSA-N 494.642 5.200 0 40 JKAB Cc1ccc(Cn2nc(C)c(/C=C(\CCC(=O)O)c3nc4ccccc4s3)c2Cl)cc1 13069804 QCICCBMVVMZIGZ-QGOAFFKASA-N 451.979 6.217 0 40 JKAB COc1ccc([C@@H](CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)c(C)c2)N(C)C)cc1 13074365 YOJVEJPEKBQUHT-CCTSKPPLSA-N 494.639 5.597 0 40 JKAB CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(Cl)c2)n2nc(-c3ccc(Cl)cc3)nc2N1 13134701 YHMGSBADWLRYAD-NRFANRHFSA-N 477.355 5.575 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495016 UVFRTAQAPYKATI-XMMPIXPASA-N 490.627 5.569 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13495737 JYGSSWPRYSQINQ-XMMPIXPASA-N 484.629 5.086 0 40 JKAB COC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498084 BDBOQKZCQCDWAP-VWLOTQADSA-N 494.588 5.050 0 40 JKAB CCOc1ccc2nc(Cl)c(CN(C(=O)c3cc(OC)cc(OC)c3)C3CCC(C)CC3)cc2c1 13562033 BXTSKJGMVMTKAI-UHFFFAOYSA-N 497.035 6.525 0 40 JKAB C[C@@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 13668996 SIWGYZFVODJPAZ-LJQANCHMSA-N 450.604 5.300 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OC(C)C)cc2)o1 13757484 SUEFAZDLIYEWNE-URXFXBBRSA-N 467.363 6.380 0 40 JKAB O=C1c2ccccc2[C@@H](OC2CCN(Cc3ccccc3)CC2)N1CCc1ccc(Cl)cc1 13939929 OQLWLGQLDPYKJK-MUUNZHRXSA-N 461.005 5.718 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(N2CCCCC2)cc1 14070811 TZIJOVJSBRNDEZ-VWLOTQADSA-N 461.993 5.830 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(-c3ccccc3F)n2C2CC2)c2ccccc2)cc1 14071241 OLVUOPUGNBRZNZ-QHCPKHFHSA-N 458.562 6.200 0 40 JKAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 14121448 QAEDNKLGYNDOIY-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cc(Cl)cc(Cl)c2N)cs1 16209621 RHWFGPZNLFTKRA-UHFFFAOYSA-N 466.346 5.082 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(OCc3ccccc3)c2)N1C[C@@H]1CCCO1 16751205 QZZXMEGLUSVMJB-NVQXNPDNSA-N 467.521 5.096 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4ccccc4C(F)(F)F)nc23)cc1 16846135 JWLHYZOVQLPZOV-UHFFFAOYSA-N 489.544 5.720 0 40 JKAB COc1ccc2c(c1)CC[C@@H]1C2=NN(c2nc(-c3ccc(Cl)cc3)cs2)[C@@]1(O)C(F)(F)F 16957610 WZFKUWONJMCCRH-UTKZUKDTSA-N 479.911 5.510 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CCCCCCCCCCC(=O)Nc1cccc(Cl)c1C 20295638 LAUMPTTVZGEODI-UHFFFAOYSA-N 477.476 8.088 0 40 JKAB Cc1ccc([C@H](NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c2ccccc2)cc1 20484110 VXKKBNSIXITMPN-MUUNZHRXSA-N 486.568 5.216 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1 20485573 XIKVLDTYRHHOHH-UHFFFAOYSA-N 472.657 5.598 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3)CC2)cc1 20529087 SORVMKBOZYETJL-FRKPEAEDSA-N 474.004 5.517 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)c2C(N)=O)C1 20581464 PKDFPKBPWWKKEI-HNNXBMFYSA-N 499.592 5.558 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3n2)cc1 20611248 TXRLDIBYHLUJKI-UHFFFAOYSA-N 493.405 5.850 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 21305695 LITPOBOVXSDFRK-UHFFFAOYSA-N 479.385 5.834 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2cccnc2)[C@H]3c2ccc(OCC)cc2)cc1 21487058 IYIGHXPUIHZNBE-DDZUYBFASA-N 481.596 6.316 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccc(Br)o1 21576187 IFHVOLDZZBRLRX-UHFFFAOYSA-N 494.345 5.003 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1cccc(Br)c1 22710137 MLLYOAYSVDADQW-HSZRJFAPSA-N 474.358 5.788 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3nc4c(Cl)cccc4s3)o2)cc1Cl 22746186 MDDAQLUVNKXWGK-CSKARUKUSA-N 488.421 6.698 0 40 JKAB Cc1ccc(COc2nc(SCc3ccc(C)cc3)nnc2Cc2ccc(Cl)cc2)cc1 27028760 OYZDLIVHZHZODS-UHFFFAOYSA-N 462.018 6.604 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)no2)cc1C 27582573 FFCFRKNQXSKTDK-UHFFFAOYSA-N 475.570 5.674 0 40 JKAB COc1ccc([C@@H]2C[C@H](NC(C)=O)[C@@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c32)cc1OC 28405372 CHSGFRVZGJDKHM-RZPFDVGOSA-N 474.988 6.011 0 40 JKAB Cc1cc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)ccc1Cl 31903591 YAWOWFZUACNMOB-NHCUHLMSSA-N 490.003 5.267 0 40 JKAB Cc1ccn2c(=O)cc(COc3cc(NC(=O)Nc4cc(Cl)ccc4C)ccc3C)nc2c1 33068092 BGBJXGXGHQKVSJ-UHFFFAOYSA-N 462.937 5.496 0 40 JKAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 38755634 MWUBBMVHQMOVEE-IBGZPJMESA-N 487.021 5.780 0 40 JKAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)C(=O)c1ccccc1 39574167 PSOBEPZCBYXIEA-KRWDZBQOSA-N 474.552 5.636 0 40 JKAB Cc1ccc(O[C@H]2C(=O)N(C3CCN(C(=O)c4ccco4)CC3)[C@H]2c2ccc(Cl)s2)c(C)c1 40157697 JQVFPLDIWDIEDQ-XZOQPEGZSA-N 485.005 5.247 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 44843764 ADBFHMDOCHDWGY-HSZRJFAPSA-N 487.021 5.862 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cc(Cl)ccc4C)c3)cc2)cc1 49421884 SNUWKLHPSULOGW-UHFFFAOYSA-N 458.949 5.706 0 40 JKAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)c1cn(CC)c2ccccc12 57291694 GMLIRINJGXTYLL-UHFFFAOYSA-N 475.618 5.046 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3C(C)C)Oc3ccc(Cl)cc32)cc1 64986183 QPJQKDRDAFVBLY-DEOSSOPVSA-N 485.005 5.367 0 40 JKAB CCOc1ccc(-c2noc(-c3cn(-c4ccc(C)cc4)c(=O)c4ccccc34)n2)cc1OC 67245266 UOUCZJQBLXLJQD-UHFFFAOYSA-N 453.498 5.423 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2S[C@@H](C)C(=O)N(C)c2ccccc2)cc1 69075921 DAHUPQULKLAISX-CKMDTHJYSA-N 499.592 5.252 0 40 JKAB COc1cc(NC(=O)C(C)(C)Oc2ccc([C@H]3CC3(Cl)Cl)cc2)cc(OC)c1OC 72405619 XTSNUAZVCBQILW-MRXNPFEDSA-N 454.350 5.170 0 40 JKAB C[C@@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1ccccc1 100637248 DOMKDVRQFVLOLZ-QRXMYIDTSA-N 491.381 5.255 0 40 JKAB Cc1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]5[C@@]6(C)CCC[C@@](C)(C(=O)O)[C@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)c1 100749687 MRRXYEYSIFOGFP-QKFRLBDFSA-N 489.656 6.010 0 40 JKAB O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4cccc5ccccc45)C3=O)o2)cc1Cl 106713976 CTYMMWCNIDPUGX-QRVIBDJDSA-N 489.936 6.688 0 40 JKAB COc1cc(CNc2cccc(Cl)c2)cc(Cl)c1OCc1ccc(Br)cc1 108918933 LUDKKZUCKFXUEI-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc(Cl)cc2)c(C)c1 108960149 KMNLINYWULXUJK-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)/C=C/[C@@H](C)C(C)C)[C@@H]3C(=O)C[C@H]2C1 118924729 GXAQRLICWHEFJU-WAQPPVKOSA-N 470.694 6.419 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1Br 215148523 DCRJRTJAZCPFQD-FRKPEAEDSA-N 456.720 5.487 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)ccc1Cl 222934075 GVDFVUWYNRYWBW-SFHVURJKSA-N 483.033 5.819 0 40 JKAB CCCCC(F)(F)C(=O)CC[C@@H]1[C@H](O[C@@H]2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)O 223032019 KPXLSWFJVXGWOV-RRZZWSPOSA-N 474.585 5.703 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 223179714 XLHVPLRAZWGMEK-AREMUKBSSA-N 460.643 5.172 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 223314497 IKAOPGNGFAWWKK-UFHPHHKVSA-N 456.630 5.401 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 223479703 FFONCEDEEPIFLB-JOCHJYFZSA-N 479.448 5.711 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 223856691 HXIFJOKAHNSGIW-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1Cl 223890024 LFSNKDUSQIEGRW-INIZCTEOSA-N 497.886 5.279 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3cc(C)ccc3C)ccc2Cl)c1 224002221 IRFHVZLKSDCERI-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1ccc(Sc2ccc(Cl)cc2)nc1 224013985 FTGCXLGFSJERFN-UHFFFAOYSA-N 470.063 5.921 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)cn2)C1 224018186 HXEVLNFGGBXYQK-KDURUIRLSA-N 473.086 5.252 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 224060548 WTNFQBQIFQCULP-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1c1ccccc1 224180978 XZOSWPCRCGSTQC-GOTSBHOMSA-N 476.399 6.281 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 224215950 NWQHSOPWJJPRMS-BJKOFHAPSA-N 455.539 5.525 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224223409 RGRYCZUHSKTHLT-HHHXNRCGSA-N 472.629 5.237 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)OC)cc2)cc1 224354469 LMNLPFOYEHNQIG-IZZNHLLZSA-N 482.609 5.398 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1-c1cccnc1 224360528 PSLHSIAFGFRWQW-SVBPBHIXSA-N 467.642 6.185 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1c1ccc(Cl)cc1 224475830 SZDMUIDSDRTMKO-GOTSBHOMSA-N 498.460 7.310 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1ccccc1Cl 224478059 ZFESROIGGWVLAQ-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(COc3ccc(-c4ccccc4)cc3)c2)CC1 224557882 QAMFEMAUWUYVQD-UHFFFAOYSA-N 487.596 5.747 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1ccc2ccccc2c1 224641647 MIIRZWWGKKGGEF-UHFFFAOYSA-N 466.364 7.377 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCCC1 224679234 LAJOZEQQNUGETI-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccc(C)cc3)cc2)c1C 224701436 YAKZFTVANFDHGN-NSOVKSMOSA-N 482.653 6.798 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 224844446 UENVCCWRDKHXOJ-OAQYLSRUSA-N 453.385 5.255 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)ccc1F 224909689 CQMGCANSNZYQAL-ZEQRLZLVSA-N 496.032 7.104 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 225099686 WHBXCYSAPJLYSX-RUZDIDTESA-N 452.664 5.652 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(C(C)(C)C)cc2)c1 225185698 PXTUHHUPSTZVDR-MOHJPFBDSA-N 462.615 5.320 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225269325 GFGQPPARLVGCHD-GDLZYMKVSA-N 486.631 5.766 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225291614 KLUYCBNTYSOCIS-GDLZYMKVSA-N 484.640 5.463 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 225308518 YRWRPLZRKHKYNF-IAGOWNOFSA-N 493.431 5.029 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1c1ccc(OC2CCCC2)cc1 225375411 DQKJYLQUAJBXOA-IZLXSDGUSA-N 486.685 6.887 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225453656 DSOJNEHJFLOXGM-PMACEKPBSA-N 461.071 5.587 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 225528771 RPTLJYZVCXZUGD-XXBNENTESA-N 461.071 5.604 0 40 JKAB C[C@@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1 225554354 UWVRVGUBGAXHLU-JOCHJYFZSA-N 469.069 6.824 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(-c4ccccc4)cc3)no2)cc1 225833562 NSALVMRQKAUBAR-UHFFFAOYSA-N 469.541 5.932 0 40 JKAB COc1cc(N)cc(Br)c1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 227147677 ANBLBJZOYZNIGG-UHFFFAOYSA-N 456.123 5.859 0 40 JKAB C[C@H](CNc1ncc(C(=O)O)c(COc2ccc3c(c2)CCCC3)n1)Oc1ccccc1Cl 257206193 BCGMWNVUEVZAQS-MRXNPFEDSA-N 467.953 5.165 0 40 JKAB C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)N[C@@H]1CCC[C@@H]2N3C(=O)c1cccc(Cc2ccccc2F)n1 257301483 RYPCQSKBEYHBMS-JQWBDLNTSA-N 469.604 5.168 0 40 JKAB COc1cccc(OC)c1OCC(=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257342201 ZNNNBFVICMYXAI-FQEVSTJZSA-N 470.953 5.069 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)sc2c1CCCC2 408546478 SUPQWKFTBDNAPO-DEOSSOPVSA-N 496.610 5.033 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1ccccc1OC 408556213 JAMJJVLABLVKKX-UHFFFAOYSA-N 454.954 5.685 0 40 JKAB COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1 408559477 ZXNQDSVNFYKRIC-HSZRJFAPSA-N 460.382 6.360 0 40 JKAB Clc1cc(NCc2ccccc2OCc2cccc3ccccc23)ccc1Br 408559562 VZYBAOQOXLUEPR-UHFFFAOYSA-N 452.779 7.447 0 40 JKAB Fc1cccc(COc2c(Cl)cc(CNc3ccc(Br)c(Cl)c3)cc2Cl)c1 408560432 ZLUNWDXDVIATFI-UHFFFAOYSA-N 489.599 7.740 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)ccc21 408591584 JQHFVVPAJJSHHX-SFHVURJKSA-N 496.032 5.507 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(Oc3ccccc3C)cc2)CC1=O 408639015 DWSYKVGMJRTQOV-QGZVFWFLSA-N 450.922 5.441 0 40 JKAB Cc1ccc(C)c(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)c1 408643963 QJOGAJNUXIVWSN-QHCPKHFHSA-N 450.538 6.241 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1C 408663197 GZFCWAMKOVFFCE-QRJOEMBSSA-N 465.590 5.717 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(F)cc2)c(C)c1 408698765 PHEVPYABGFFLIT-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB O=C1c2ccccc2C(=O)N1c1cccc(S(=O)(=O)N(C2CCCCC2)C2CCCCC2)c1 408722772 WVWHOHMIENEDNB-UHFFFAOYSA-N 466.603 5.143 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)SCc3ccccc3)cc2)cc1C 408921055 RKAVEVOXWZXVLH-IBGZPJMESA-N 454.617 5.365 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccccc1F 409003654 JGSIRCPGBHHREC-NDENLUEZSA-N 495.890 5.450 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 409007500 WXNMQCBFHAOOSM-UHFFFAOYSA-N 477.413 5.385 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409063435 KSGXWUHQPMXWCL-UHFFFAOYSA-N 453.369 6.151 0 40 JKAB CC(C)Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 409088442 LWTHULVQYRDVGK-UHFFFAOYSA-N 482.959 5.928 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3cccc(C)c3C)C2=O)cc1 409107110 UYYOZPIWCZMSNL-HZHRSRAPSA-N 475.570 5.168 0 40 JKAB Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)n1 409120975 UYYODFROMPDILD-UHFFFAOYSA-N 452.605 5.017 0 40 JKAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1Br 409139528 AVPPUPYPAKFPFK-WOJGMQOQSA-N 482.396 5.008 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 409147804 ZHQYAZFQMCGUHT-QHCPKHFHSA-N 485.964 5.873 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2cccc(Br)c2)C1=O 409167502 ITHKEPHMQXXMEZ-FYJGNVAPSA-N 468.372 6.238 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccccc3)C(=O)O2)cc1OCC 409193298 IOVANWIEIAWBDD-PGMHBOJBSA-N 457.482 5.048 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(C)cc2C)nc1-c1ccc(OCC)cc1 409196723 WMEWIZHPUMPNCB-UHFFFAOYSA-N 450.604 6.380 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C1=O)c1ccccc1 409217981 GLWXQDCTDRDXMQ-UDWIEESQSA-N 468.328 5.628 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCc1cccc2ccccc12 409238617 KMHOBQRLAUPGNK-FYJGNVAPSA-N 450.922 5.384 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@H](c4ccccc4)[C@H]3C2=O)c(C)c1 409337254 ZBGZAYGCODWEAW-MXGGMJLHSA-N 499.566 5.978 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@H](c2ccccc2C(F)(F)F)N1c1ccccc1 409340027 OZAYFRXYDBVMOA-SANMLTNESA-N 458.483 7.071 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O)c1ccc(Cl)cc1 409347550 MAPPNVAXUUBGSM-KEBDBYFISA-N 492.767 6.826 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)C2=O)CC1 409358562 LPDFLYJWKZTRSA-WOJGMQOQSA-N 479.385 5.548 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1OC 409374369 NSQJIPNZXAHJOV-FPJJECCMSA-N 482.602 5.473 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1SC)c1ccc(C)c(C)c1 409391760 OKQZOPXLOWFVPU-UHFFFAOYSA-N 484.643 5.176 0 40 JKAB C[C@H]1Cc2cc(-c3oc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c4c3CC(=O)O)ccc2O1 524731429 XPBITMNBOGYZDP-AWEZNQCLSA-N 468.461 5.529 0 40 JKAB biogenic COc1cccc2cc(C(=O)N3CCC[C@]4(CCCN4Cc4cc(F)ccc4F)CC3)oc12 585100381 KNPXOZIVBSFIKZ-SANMLTNESA-N 454.517 5.381 0 40 JKAB CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1 585266457 CGVFKSRSNHTYTP-LJAQVGFWSA-N 475.560 5.442 0 40 JKAB O=C(NCc1ccccc1)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 673746 QPDJGJMQLRHQFQ-HOTGVXAUSA-N 479.300 5.236 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 674713 IRXXQCTZUCNISR-RDJZCZTQSA-N 455.267 6.103 0 40 JKAB CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 703527 UJFZPHLASRAGJE-HHHXNRCGSA-N 486.568 5.378 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)cc3)nc2c1 881586 SJOUZCDFTKCHJA-UHFFFAOYSA-N 461.543 5.201 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C[C@@H]2CCCO2)c(C)c1 890212 SLLJZUDKSCKJHO-FQEVSTJZSA-N 486.041 5.070 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccccc3Cl)cc2c1 1327175 VAOLGOXEGCQEIR-UHFFFAOYSA-N 459.977 6.021 0 40 JKAB CCOc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1 1333165 YVDPEWGGMYNPAT-AREMUKBSSA-N 484.531 5.037 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCO3)cc1 1333819 QUUSBUUEKPVTGP-HHHXNRCGSA-N 490.625 5.415 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1371562 PNVYFNAYINJRKE-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](CCCC)NS(=O)(=O)c3ccc(C)cc3)ccc12 2094673 WQPXRAAYGJLHJP-HSZRJFAPSA-N 499.629 5.195 0 40 JKAB biogenic CC[C@H]1CCc2c(sc3nc(SCc4ccc(OC)cc4)n(-c4ccccc4)c(=O)c23)C1 2186694 FVCZDMAQBITHKT-KRWDZBQOSA-N 462.640 6.263 0 40 JKAB CN(C)c1ccc([P@@](=O)(OCc2ccccc2)[C@@H](O)c2ccc(Br)cc2)cc1 2209351 JFZBKYNNMBBHPI-SKCUWOTOSA-N 460.308 5.326 0 40 JKAB Cc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@H]3c2ccccc2Cl)cc1 2246441 PIUCZFXKQWZFFW-ZEQRLZLVSA-N 461.352 6.106 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Br)cc2)N2N=CNC2=N3)cc1 2251319 VCRJCXJBDADUEL-ZEQRLZLVSA-N 487.357 5.262 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1 2326726 RCEYWSBPJPSKMO-GOSISDBHSA-N 477.033 6.832 0 40 JKAB Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1Cc1ccc(Cl)cc1 2397779 ASMUVYBLROPDIG-UHFFFAOYSA-N 483.380 5.355 0 40 JKAB O=C(Nc1ccccc1)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 2400698 UXZFXTKYNDADPE-UHFFFAOYSA-N 483.974 7.456 0 40 JKAB CSc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCOC(C)C)cc1 2410861 FISFJRSDDBHNMU-NRFANRHFSA-N 457.979 5.529 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccc(F)cc3)c3c4n(c(-c5ccc(Cl)cc5)cn24)CCCC3)cc1 2430205 ZWEPMMMPLJJPOX-UHFFFAOYSA-N 498.001 7.764 0 40 JKAB Cc1cc(C(=O)CSc2nc(-c3ccccc3Br)n[nH]2)c(C)n1Cc1cccs1 2662751 IEXYFVPHRGBCMN-UHFFFAOYSA-N 487.448 5.737 0 40 JKAB O=C(c1ccc(COc2ccccc2Br)o1)N(C1CCCCC1)C1CCCCC1 2750806 NPCLJTQBKQSWAZ-UHFFFAOYSA-N 460.412 6.729 0 40 JKAB O=C(c1cccc(C(=O)N(c2ccccc2)c2ccccc2)c1)N(c1ccccc1)c1ccccc1 3043674 UUDBSOIXJKZEFH-UHFFFAOYSA-N 468.556 7.644 0 40 JKAB CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(c1ccc(C)c(C)c1)C2=O 3044889 CPOJYGRWQRVUFW-UHFFFAOYSA-N 466.562 6.367 0 40 JKAB Clc1ccc(Oc2nc3ccccc3c3nnc(-c4ccc(Cl)c(Cl)c4)n23)c(Cl)c1 3063681 PMPDGLSKOAXYSI-UHFFFAOYSA-N 476.150 7.350 0 40 JKAB COc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2-c2ccccc2)cc1 3079022 GITVSYRVSWBQGC-DQSJHHFOSA-N 468.582 5.245 0 40 JKAB O=C(OC(c1ccc(NC(=O)c2cccs2)cc1)(C(F)(F)F)C(F)(F)F)c1cccnc1 3173834 PRFZEWATAURLQM-UHFFFAOYSA-N 474.382 5.572 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1ncnc2sc3c(c12)CCC3 3236829 YEJIURULWFGHID-UHFFFAOYSA-N 495.651 5.816 0 40 JKAB CC(C)(C)NC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1 3251237 KMCQRLOWQNPQMY-UHFFFAOYSA-N 483.688 5.235 0 40 JKAB CSc1ncccc1C(=O)O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 3274486 FWRPEMJHYGMIOA-GOSISDBHSA-N 480.895 6.013 0 40 JKAB O=c1c2c3c(sc2nc2ccc(Sc4ccc(Br)cc4)nn12)CCCCC3 3275612 WWOSLEPBSODAJS-UHFFFAOYSA-N 458.406 5.487 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 3287769 HQAKCBJGQKEQHJ-UHFFFAOYSA-N 486.549 5.178 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)s2)c(C)c1 3309603 FXARTEOZQYBACL-UHFFFAOYSA-N 460.628 5.896 0 40 JKAB O=C(OCc1ccc(Cl)cc1Cl)c1cc(-c2cccc(Br)c2)nc2ccccc12 3319995 UQBRKANFOPITMC-UHFFFAOYSA-N 487.180 7.328 0 40 JKAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(OCc2ccccc2)cc1 3323004 FLYWWKLSLXNMHR-UHFFFAOYSA-N 462.600 5.460 0 40 JKAB COc1cc2c(cc1NC(=O)CSc1nnc(C3CC3)n1Cc1ccco1)oc1ccccc12 3370169 RWJZNIRRGYPVNT-UHFFFAOYSA-N 474.542 5.436 0 40 JKAB O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)Nc1c(Cl)cc(Cl)cc1Cl 3379194 QSVZDUCBHKGYDE-UHFFFAOYSA-N 480.707 6.029 0 40 JKAB CCCCNS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 3633902 INCIZTGALQIFFH-UHFFFAOYSA-N 459.571 5.233 0 40 JKAB Cc1ccc(COc2ccc(-c3n[nH]c(C(F)(F)F)c3-c3cccc4ccccc34)c(O)c2)cc1 6144049 KHODKGIFVCTKQH-UHFFFAOYSA-N 474.482 7.509 0 40 JKAB COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1OS(=O)(=O)c1ccc(C)cc1 6153435 LXOYXRSIZDROAX-UHFFFAOYSA-N 496.588 6.495 0 40 JKAB CCN(CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 6193490 IOTPOSSLUQZHCG-UHFFFAOYSA-N 457.043 5.031 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2[nH]cc(/C=C/c3nc4ccccc4c(=O)n3-c3ccccc3)c2c1 6512078 AVRJQPWQCOZCFU-SAPNQHFASA-N 498.608 5.068 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N[C@@H](C)c4ccccc4)c(Cl)c3N2)cc1 8444589 SNHDYHLIIMHQCQ-VHSSKADRSA-N 478.902 5.696 0 40 JKAB Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2c1 8582500 BFHUWISEGUVCNO-HHHXNRCGSA-N 494.599 5.323 0 40 JKAB aggregator Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc23)c1 8756769 KTCKKBWBSUTHPF-RUZDIDTESA-N 482.527 5.802 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cc(Cl)ccc1Cl 8759004 GXEZFPNBWXRXAU-UHFFFAOYSA-N 459.152 5.537 0 40 JKAB COc1ccc(C2=N/C(=C\c3cn(C)c4ccccc34)C(=O)N2CCc2c[nH]c3ccccc23)cc1 8771528 WKHVNKUYAIKLBM-PKAZHMFMSA-N 474.564 5.541 0 40 JKAB Cc1ccc(NC(=O)Cc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1Cl 8857186 VUVXBJPITUEFME-UHFFFAOYSA-N 455.263 6.689 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3cc(=O)oc4cc(C)c(C)cc34)oc3ccccc23)cc1OC 8877563 UQUWJJYYUJJDMC-UHFFFAOYSA-N 469.493 6.093 0 40 JKAB biogenic Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3cccc(Br)c3)c3ccccc32)c1 8927808 JIPKZTIECVUKOD-RUZDIDTESA-N 464.359 5.073 0 40 JKAB O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)NCCc1c[nH]c2ccccc12)c1ccc(Cl)cc1 9073548 HAIYDBRSLDPFAJ-IBGZPJMESA-N 479.005 5.309 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 9118986 IDVSQLFXUZAWFM-SFHVURJKSA-N 456.583 5.010 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccccc2[C@@H](C)CC)CC1=O 9191643 XKICQKWFHPKLHX-XZOQPEGZSA-N 497.639 6.548 0 40 JKAB C[C@@H]1CCc2c(sc3nc([C@@H](C)N4CCC(c5nc6ccccc6s5)CC4)[nH]c(=O)c23)C1 9222183 NMCLCLWUVWXDEA-HUUCEWRRSA-N 464.660 5.660 0 40 JKAB CCN(CC)C(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 9225232 LUCOQGVRMHNJNI-MUUNZHRXSA-N 467.569 5.257 0 40 JKAB O=c1c2cc(Br)ccc2n(Cc2ccccc2Cl)c(=O)n1-c1cccc(Cl)c1 9287134 ZITWDHPLEICDGS-UHFFFAOYSA-N 476.157 5.270 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2ccc(C)c(C)c2)cc1 9295375 UFZNPVSEKAMSKR-DQEYMECFSA-N 485.613 5.180 0 40 JKAB O=C(NCCn1cc(SCc2ccccc2)c2ccccc21)c1ccc(Cl)cc1Cl 9391947 RZUOWWMPRUVJEF-UHFFFAOYSA-N 455.410 6.670 0 40 JKAB Cc1ccccc1Cn1cc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21 9394392 XPSADAVGRUXRJL-UHFFFAOYSA-N 470.516 6.627 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cc4cccc(C)c4nc3Cl)C2)cc1 9404599 IUYCKPKNYJGZGJ-DEOSSOPVSA-N 476.001 6.045 0 40 JKAB CCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1-c1cccs1 9539904 GMXUNYDBJFTWLY-UHFFFAOYSA-N 451.602 5.284 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](Nc1cccc(N2CCCC2=O)c1)c1ccccc1 9549729 XWSKOGRUAQUKES-HSZRJFAPSA-N 487.909 6.278 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)C1 9583318 WOIGRSIGGOFFPV-YLJYHZDGSA-N 453.995 5.166 0 40 JKAB C[C@@H](NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)c1cccc(Cl)c1 9634714 XCXZPJFQRPBPMA-CCNLRDMRSA-N 454.057 5.063 0 40 JKAB Cc1ccc(-c2csc3ncnc(SC[C@@H](O)COCc4ccc5c(c4)OCO5)c23)cc1 9669547 MVGVHZSNFFMGTA-SFHVURJKSA-N 466.584 5.065 0 40 JKAB CC(C)(C)c1ccc(C(=O)NCC(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 10000322 PJWDQAXEIOAEHA-RUZDIDTESA-N 463.961 5.535 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(Cl)cc3Cl)cc2)S(C)(=O)=O)c1 10364839 JNANRKHAULMCMY-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB C(=C1\CCc2c(-c3ccccc3)c3c([n+](-c4ccccc4)c21)/C(=C/c1ccccc1)CC3)\c1ccccc1 11851974 QZYAHNJUPIPMSG-HESIJOAVSA-N 488.654 8.604 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 12112484 FXILBOKMBWQYGB-UHFFFAOYSA-N 498.029 5.602 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)/C=C/c4cc(Br)ccc4OC)cc3n2)cc1 12412001 QGQHSNROZMHCGH-YIXHJXPBSA-N 493.361 5.242 0 40 JKAB CC(C)c1ccc(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12483545 HBGORMOXOCPQLB-NDEPHWFRSA-N 474.670 6.637 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 12568144 RXIAERJBXIVQTN-UHFFFAOYSA-N 471.561 5.037 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NCc1ccccc1Cl 12632604 PIKIVICVFMCKBV-UHFFFAOYSA-N 482.436 6.563 0 40 JKAB O=C1COc2ccc(-c3cs/c(=N\c4ccc(OC(F)F)cc4)n3Cc3ccco3)cc2N1 12651784 ZJSPQVLFEGZBLJ-RWEWTDSWSA-N 469.469 5.023 0 40 JKAB Fc1ccccc1-c1nnc(SCc2cn3cc(Br)ccc3n2)n1C1CCCCC1 12659289 LQGXFTCXTDZXOT-UHFFFAOYSA-N 486.414 6.292 0 40 JKAB Cc1ccccc1-c1nnc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CCCCC2)s1 12701187 ATGFJAMFXQSXEH-UHFFFAOYSA-N 491.646 5.403 0 40 JKAB O=c1c2c(-c3ccc(Br)cc3)csc2ncn1Cc1nc(-c2ccccc2Cl)no1 12758788 MWSSHNWOHCHZEN-UHFFFAOYSA-N 499.777 5.639 0 40 JKAB C[C@H](OC(=O)c1cccnc1S[C@H](C)c1nc(C(C)(C)C)no1)c1nc(C(C)(C)C)no1 12775438 ZYZZHVAYOYZNLI-QWHCGFSZSA-N 459.572 5.214 0 40 JKAB O=C(c1cc(-c2cccs2)nc2ccccc12)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 12786836 LBQPIQFXNZKQCH-GOSISDBHSA-N 496.592 5.021 0 40 JKAB CC[C@@H](CNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1 12809689 UJUYLFRJBKNEJT-SFHVURJKSA-N 481.021 5.642 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)n2)s1 13101992 DRLVZPJTRPCREH-JOCHJYFZSA-N 479.652 5.980 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Sc1ncnc2ccccc12)c1ccccc1 13130785 XZCWRJNVZRCHGV-HXUWFJFHSA-N 473.907 6.774 0 40 JKAB COc1ccc(C)cc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1 13498394 REOAYXCMIYBDMQ-SANMLTNESA-N 462.615 5.441 0 40 JKAB Cc1cc2cc(CN(C3CCCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498881 CYZNENRUFNUIHX-VWLOTQADSA-N 462.642 5.388 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4ccc(C)c(Cl)c4)cc3c2)S(C)(=O)=O)cc1 13584193 ZNUJPRMCKHVUDK-UHFFFAOYSA-N 499.057 6.390 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccccc2SC)cc1Cl 13609679 CKAXBWAOBVQYQX-UHFFFAOYSA-N 450.947 5.812 0 40 JKAB COc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)cc1OC 13739329 MJOGFBHYJJQQRL-OAQYLSRUSA-N 491.487 6.048 0 40 JKAB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 13770510 UWYACZATRJHYMB-CYXNTTPDSA-N 490.531 5.064 0 40 JKAB CCCCOCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 13942372 QGFZORXXHSTWLI-MUUNZHRXSA-N 473.016 7.240 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 14154831 KFMBELNOLHHRPA-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 14272775 UADAWEQAZLSWCB-UHFFFAOYSA-N 462.981 6.302 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)cc1 14665265 XOSUPBXAYYXOAA-IBGZPJMESA-N 496.629 5.590 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccccc3)o2)C(=O)N1Cc1ccccc1Br 15229273 OJCHUUXIQOJZMC-PDGQHHTCSA-N 472.385 6.430 0 40 JKAB Cc1ccc(-c2nnc(-c3ccc(C(=O)O[C@@H](C)c4nnc(-c5cccc(C)c5)o4)cc3)o2)cc1 16288308 UOYVTXVRKHTZEV-SFHVURJKSA-N 466.497 5.988 0 40 JKAB COc1cc(-c2nc(CSc3nc(O)cc(-c4ccccc4)n3)c(C)o2)cc(OC)c1OC 16841317 QVCOWDLIVJKLPP-UHFFFAOYSA-N 465.531 5.131 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1 16890374 GRWZHBIWPVWQFB-UHFFFAOYSA-N 468.003 5.835 0 40 JKAB COc1ccc2c(c1)CC[C@@H]1C(C(F)(F)F)=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@H]21 16957335 RKJWGINWNACUPG-PKOBYXMFSA-N 463.912 6.514 0 40 JKAB COCCCn1c(SCc2nc(-c3ccc(OC(C)C)cc3)oc2C)nc2ccccc2c1=O 16991571 CRJXBGBWWQPVCR-UHFFFAOYSA-N 479.602 5.476 0 40 JKAB COc1ccc(-n2c(SCC(=O)N[C@H](C)CCCC(C)C)nnc2-c2ccccc2OC)cc1 18970471 ZOSZRMJHAUIXHP-LJQANCHMSA-N 482.650 5.375 0 40 JKAB O=C1COc2ccc(C(=O)COC(=O)c3c4c(nc5ccccc35)/C(=C/c3ccco3)CCC4)cc2N1 19358588 HRXXNGJCVBMTTM-QGOAFFKASA-N 494.503 5.075 0 40 JKAB O=C(NCCSCc1ccccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20037969 PUJGXPDCILGNED-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 20139839 PBVPPIYQQIODCY-UHFFFAOYSA-N 468.303 5.722 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCC)cc1 21005711 NRWBZLCTSXCBRM-AREMUKBSSA-N 469.541 5.433 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 21305666 XJGWKMOXHBXLSO-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)n(-c3nc(-c4ccccc4)cc(C(F)(F)F)n3)n2)cc1 22706418 QGSXLBCCPFPOSW-UHFFFAOYSA-N 470.498 7.299 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(Cl)c(O)c(Cl)c3)o2)cc1Cl 22738949 IIUIRSZJLOWWPT-FNORWQNLSA-N 481.788 6.447 0 40 JKAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 22746854 WTDHOQYLKNXUQC-SJJVXOANSA-N 488.653 5.045 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(OC)c(Cl)c2)cc1 22751142 AZLOSULJLPHJIP-UHFFFAOYSA-N 492.786 6.679 0 40 JKAB O=C(Cn1cnc2c(-c3ccccc3)csc2c1=O)Nc1ccc(Oc2ccccc2)cc1 23126363 ICPRBXUYJUUBTF-UHFFFAOYSA-N 453.523 5.556 0 40 JKAB CSc1ccc(Cl)c(C(=O)Nc2nn(Cc3ccc(C)cc3)cc2Br)c1 27917114 KWYWTARCHJMPSZ-UHFFFAOYSA-N 450.789 5.630 0 40 JKAB Cc1ccc(C)c(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccccc4)sc3c2)c1 33018881 MGJJPAPVTLFCMO-UHFFFAOYSA-N 476.627 5.966 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1 35168310 ZCOYSTJMETYHAZ-BUVRLJJBSA-N 466.493 5.823 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 38755642 OKBRFVWHTSXEPI-LJQANCHMSA-N 461.996 5.045 0 40 JKAB O=c1/c(=C/c2ccccc2Cl)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 40032916 WZPMMKNOWAWQEV-LWUPDDLQSA-N 472.972 5.111 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2ccc3[nH]c(-c4ccccc4Cl)nc3c2)NC(C)=O)cc1 40156230 XOFBSEACRDTTNX-QFIPXVFZSA-N 462.937 5.098 0 40 JKAB CC1=C(C)[C@H](NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]32)N(C[C@H]2CCCO2)C1=O 40186673 SOKAJMCFNYVCHY-KEHXXDLJSA-N 478.721 6.094 0 40 JKAB Fc1ccc(CSc2ncc(-c3ccc(Br)cc3)n2-c2ccc(Cl)cc2)cc1 44087661 GUZSEKFULDQRBW-UHFFFAOYSA-N 473.798 7.387 0 40 JKAB Cc1nn(C)c(C)c1CCC(=O)N(Cc1ccc(OCc2ccccc2)cc1)c1ccccc1 58476038 JSSUWUUWKVYJSW-UHFFFAOYSA-N 453.586 5.782 0 40 JKAB CCn1nc(C)c2nc(SCc3c(F)cccc3Cl)n(CCc3ccccc3)c(=O)c21 64817106 QSPOEINQOMCDKM-UHFFFAOYSA-N 456.974 5.249 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 95949893 PPMUFCXCVKVCSV-PWGQJFPFSA-N 468.722 7.530 0 40 JKAB Cc1c(-c2nnc3sc(-c4cc(I)ccc4Cl)nn23)oc2ccccc12 96194149 DVQMEADJOGKIML-UHFFFAOYSA-N 492.729 5.832 0 40 JKAB CCc1ccc(NC(=O)c2ccccc2NC(=O)C23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)cc1 100180401 ACHWSZYRHIUQLS-UFINEARASA-N 481.434 6.174 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1Cc1ccccc1 101147933 AUSUEGIFSCMRMD-YPAWHYETSA-N 453.325 5.040 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(SC)cc3)C2=O)cc1 102759986 MBIOULGFXPJTOP-CCDWMCETSA-N 474.582 5.248 0 40 JKAB CC(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(C(C)(C)C)cc1)CCC2 103079580 GHGJXQSMKWKMIT-FXBPSFAMSA-N 470.613 6.091 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C2=O)cc1 106783703 KVDIGEGSNUTGLV-JLPGSUDCSA-N 463.530 5.828 0 40 JKAB CCOC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCC(=O)OC)C1 118929211 SZSXCMIZILMGEE-MTFFYUJESA-N 460.655 5.593 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 222691909 ZTTUAMVWVUBYKQ-NRFANRHFSA-N 499.866 5.974 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 222703227 JQJALOORNPMNTI-FQEVSTJZSA-N 455.813 5.521 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2Br)[C@H](C)C(=O)NC(C)(C)C)c1 222736062 QVLYOKABRKKXAW-MRXNPFEDSA-N 495.845 5.122 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 222736249 WNUZHJAFEWLFRA-QFIPXVFZSA-N 465.421 5.321 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 222751248 WQJKNPXLTCDWME-SANMLTNESA-N 481.011 5.434 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2ccccc2Cl)cc1 222756635 RBDCXWHGWPDVPR-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 222786377 YKQSLTXMEAEJNJ-MRXNPFEDSA-N 467.462 5.559 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc2Cl)c1C 222934507 LRDJKOPWAGZLLZ-IBGZPJMESA-N 497.060 6.127 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 223163047 FTIGRRMBSQYEIM-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223244800 JHGQKYAWBIJBST-GOTSBHOMSA-N 455.027 5.228 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 223290733 IETGMIJQZBKMQJ-YWEHKCAJSA-N 472.629 5.237 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 223392601 BLBACBUITIAWNA-SANMLTNESA-N 479.020 5.112 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 223409127 SXCVMYCDKAQBTC-XMMPIXPASA-N 485.024 5.347 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCCC1=CCCCC1)c1ccccc1 223417086 JYPSXARJCSSANA-RUZDIDTESA-N 453.026 6.073 0 40 JKAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 223557766 HHIUFZMNIAHXOF-GOSISDBHSA-N 481.489 5.603 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 223584356 ZFUONWDZAWXFRQ-FQEVSTJZSA-N 469.840 5.911 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 223651962 DTKMQPNVYQDTSS-FQRUVTKNSA-N 481.011 5.576 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)(C)C)ccc2C)cc1 223689670 XVZQMBFMXQHBTE-UHFFFAOYSA-N 480.630 5.211 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 223884593 ZDJWUXFKLDWTAQ-KRWDZBQOSA-N 451.007 5.295 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223964602 ZMQIPRDIPRWRSA-UIOOFZCWSA-N 482.613 5.020 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(Nc4ccc5ccccc5c4)nc3)CCCCC2)cc1 224009614 ZMBBPSMVANPZGN-UHFFFAOYSA-N 484.644 7.306 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)cc1 224286969 FCBBCNMDZXVARE-FTJBHMTQSA-N 482.609 5.453 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 224307185 YJDJQHMACBOCSH-NRFANRHFSA-N 467.462 5.809 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 224354161 LYJVCLSJQZWAFM-DEOSSOPVSA-N 497.010 5.413 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 224427566 CZPZWAVTYSJTNL-NRFANRHFSA-N 465.421 5.241 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C 224564149 NBBZMNGHBOMNAJ-VWLOTQADSA-N 480.649 5.238 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224783387 SYJOCXBYQBIYAO-NDEPHWFRSA-N 472.629 5.155 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 224819275 YJZSYSDLXGWUOO-INIZCTEOSA-N 481.395 5.378 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc3ccccc23)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224838873 HZBOQLKCKQGDAS-GDLZYMKVSA-N 494.635 5.692 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 224922304 UUYVHZRMCHLSOE-INIZCTEOSA-N 497.850 5.892 0 40 JKAB Cc1ccc(C(=O)NCCSCc2cccc3ccccc23)c(I)c1 225031793 FHFYPNSEIQFNPT-UHFFFAOYSA-N 461.368 5.416 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)cc1 225056089 LFULGFIHMPQTIP-FTJBHMTQSA-N 498.608 5.515 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)ccc1NC(=O)C(C)(C)C 225108104 UCFXTHGAQHKKLJ-DNQXCXABSA-N 491.661 5.634 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 225127199 GIJDFIOOKVSMQC-SANMLTNESA-N 466.691 5.793 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 225194351 RNQFNJTZENSVKQ-LJQANCHMSA-N 471.812 5.359 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 225302514 QNJWFVXQWUIUSB-NRFANRHFSA-N 485.452 5.699 0 40 JKAB CCC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225438026 VSDWRXJYBGPGRL-QHCPKHFHSA-N 471.439 5.248 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C2CCCCC2)c1)Nc1ccccc1F 225621653 ZTURVOJKDDRNSV-CLJLJLNGSA-N 491.636 5.529 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225641073 HTPHAHGVAGNBRL-YCRPNKLZSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 225659242 JEIIHVVZXGDTIX-YADARESESA-N 450.554 5.080 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCCCC4)cc(C(F)(F)F)n3)CCCC2)cc1 225978773 UFBIKHZYQOUKSZ-UHFFFAOYSA-N 495.590 5.813 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1 257261432 LHGYCFDVTXRTNM-MHZLTWQESA-N 499.941 5.210 0 40 JKAB CC(C)(C)c1ccc(-c2cc(-c3ccc(F)cc3)n(-c3cccc(Cl)c3)n2)c(OCC(=O)O)c1 257271866 NACYUTZVMJNDPF-UHFFFAOYSA-N 478.951 6.760 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cc(-c4cccc(F)c4)no3)o2)c1 257298842 RNLXKDJXBOBJBD-HSZRJFAPSA-N 461.493 5.436 0 40 JKAB CC(C)Cn1nc(-c2cc(Br)ccc2OCC(=O)O)cc1-c1ccc(Cl)cc1 257303672 SIEQHEPVBUVQKS-UHFFFAOYSA-N 463.759 5.752 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@H](c2cccc(Cc3ccccc3F)n2)C1 257311347 UJAFVOSQUBOQBR-QFIPXVFZSA-N 468.532 5.414 0 40 JKAB COc1ccc(-c2cc(C(=O)N(CC(=O)O)Cc3ccccc3OC(C)C)c3ccccc3n2)cc1 257315837 VCYWHSXUNUDKFY-UHFFFAOYSA-N 484.552 5.425 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 260718093 RECYGUPZUJVAFS-PMACEKPBSA-N 484.689 5.150 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2ccc(C)cc2)cc1 260932889 NGVKMWPPIWMZSK-HXUWFJFHSA-N 494.682 5.278 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2ccc(C)c(C)c2)cc1 260947414 VNYQLLTZWPMKOI-JOCHJYFZSA-N 476.642 5.173 0 40 JKAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 408547707 LQGJCZWJFWMSFW-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1 408562406 ZPEWDCMDAGFEIF-UHFFFAOYSA-N 483.348 5.584 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)Cc2ccccc2)cc1 408620131 KCTLRIKOOCISDZ-UHFFFAOYSA-N 493.412 5.222 0 40 JKAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408643456 PMUKCGUVLIVJEZ-IEBWSBKVSA-N 479.374 5.790 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc(C)c3C)cc2)cc1 408665894 MSGASCZQEGBCTJ-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1C 408666043 NLNHVJYYKGVVBU-CTIGNXTNSA-N 465.590 5.717 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccccc1)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1 408669913 PMXLARNJYODZOX-UHFFFAOYSA-N 487.339 5.686 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C(=O)c3c(-c4ccc(OC)cc4)cc4ccccn34)ccc21 408677015 PIUUFWSIFMLKLF-UHFFFAOYSA-N 487.559 6.564 0 40 JKAB O=C(Oc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1)c1ccc(Cl)cc1Cl 408725256 KFWMAYMOGXHRMH-NDENLUEZSA-N 470.333 6.454 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)cc2-c2cccc3ccccc23)cc1 408728080 ZPNPSLFVAVUJGX-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=C3\SC(=O)NC3=O)c2-c2ccccc2)cc1 408744568 YOPZBXFIBTXHJN-BWAHOGKJSA-N 466.562 6.534 0 40 JKAB O=C(Nc1ccc2nc(SCc3cccc(F)c3)sc2c1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 408749002 DKDJTANWXDKIAA-WZBLMQSHSA-N 454.548 5.189 0 40 JKAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1cccc(C)c1 408775434 HFQZSTPIJVBTDR-YNMQQHPQSA-N 474.626 6.135 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2cc3c(cc2Cl)OCO3)C1=O 408813844 RHBGZJMUDLUALZ-QXWODUMVSA-N 455.987 6.123 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)Cc2c(F)cccc2Cl)cc1 409006147 MTLKELBKLHAYHT-UHFFFAOYSA-N 474.985 5.234 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(F)c4)c(OC)c3)N(C)C2=S)cc1 409038968 WGWXAFFWFMSWCK-HAHDFKILSA-N 492.572 5.416 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O)Nc1ccc(F)cc1 409071248 IVXPDRDNZZGUDX-BKUYFWCQSA-N 498.988 6.305 0 40 JKAB O=C1/C(=C/c2ccccc2OCc2ccc(Br)cc2)NC(=S)N1C1CCCCC1 409081623 QNLUKBFHWPNGKA-ZHZULCJRSA-N 471.420 5.418 0 40 JKAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(c3ccc(C)cc3)C2=O)c2cc(Br)ccc21 409124845 CYPYVFMNJYOHNY-JMIUGGIZSA-N 499.386 5.516 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccccc1 409132961 PPRSNAZBIMPMQG-HNNXBMFYSA-N 479.385 5.050 0 40 JKAB CCN1C(=O)S/C(=C\c2cn(CCOc3ccc(C)c(C)c3)c3ccc(Br)cc23)C1=O 409149061 WPTWZGMAVGMFJO-UUYOSTAYSA-N 499.430 6.156 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccco3)c3ccccc3)cc2)cc1Cl 409171399 ANNORKIAJSADKD-JJIBRWJFSA-N 492.984 6.222 0 40 JKAB Cc1cc(I)cc(C)c1NC(=O)CSc1ccc(Br)cc1 409178214 JNMPJYAHQBUSRZ-UHFFFAOYSA-N 476.177 5.401 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc(C)c4)cc3)C2=O)cc1 409179389 MFCHTFCYMUFTIT-PCLIKHOPSA-N 486.593 5.811 0 40 JKAB COCCCN1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C1=O 409228554 BLYFGTPUNROFNI-HYARGMPZSA-N 454.979 5.724 0 40 JKAB COC(=O)c1cc([C@@H](O)CNC(C)(C)C)cc(OCc2ccccc2)c1OCc1ccccc1 504312454 JDRUSSISASFFAN-DEOSSOPVSA-N 463.574 5.053 0 40 JKAB in-vitro CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]2CC=C2C[C@H](OC(=O)c3ccc(N)cc3)CC[C@@]21C 504403971 INJDWBKZKNIFDN-QLNKGICUSA-N 491.760 8.446 0 40 JKAB biogenic COc1ccccc1-c1noc(C)c1C(=O)N1CCOCCOc2ccccc2Cc2cccc(c2)C1 643563099 UWPCHIJJVJLRMD-UHFFFAOYSA-N 498.579 5.301 0 40 JKAB Cc1ncc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)c(C)n1 643579031 QCRPMQLIZNVOAI-UHFFFAOYSA-N 478.681 5.079 0 40 JKAB C/C(=C\CC[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@@]12C)C(=O)O 1534691098 SNZQBBATMLGADX-UTIMCJPOSA-N 468.678 6.499 0 40 JKAB CCOC(=O)c1ccc(-c2ccc([C@@H]3Nc4ccccc4C(=O)N3c3ccccc3OC)o2)cc1 643455 WAEIDUMCAICEIV-AREMUKBSSA-N 468.509 5.903 0 40 JKAB Cc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Br)cc1C 827055 OTUJNZIEUZIHMF-UHFFFAOYSA-N 495.324 6.108 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@@H](C)c3ccccc3)cc12 878713 JDGMWCGCLGZJGK-FQEVSTJZSA-N 499.636 5.512 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)Nc2ccccc2OC)cc1 884223 HBTQDETTWZYCAB-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB O=C(Nc1ccccn1)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cccc(OCc2ccccc2)c1 956709 WEMGHKKIRVJOCI-MHZLTWQESA-N 492.604 5.229 0 40 JKAB CCCc1nc(SCC(=O)Nc2cc(OCC)ccc2OCC)c2c(C)c(C)sc2n1 1372180 UKRZCDWZMFMCGZ-UHFFFAOYSA-N 459.637 5.789 0 40 JKAB CC[C@H](Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1)C(=O)OCc1ccccc1 1904856 FDGIFGNXRNTLSY-DEOSSOPVSA-N 458.510 6.103 0 40 JKAB COc1ccc(Cl)cc1NC1=C(Sc2ccc(Cl)cc2)C(=O)N(Cc2ccccc2)C1=O 1907364 BIFUYUMTDVOGHE-UHFFFAOYSA-N 485.392 5.987 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1sc2nc(C)cc(C)c2c1N 1920765 QVEYXUVXBRGVPN-UHFFFAOYSA-N 465.600 5.961 0 40 JKAB Cc1sc2ncnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)c2c1C 2074157 RZZKYAKZVHKKAE-UHFFFAOYSA-N 470.044 6.883 0 40 JKAB COc1ccccc1CNC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccc(Br)cc12 2105626 LMFIUCRLIUJHQP-UHFFFAOYSA-N 475.386 6.220 0 40 JKAB Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)N32)cc1 2108995 UIZUGQIELHSVQP-XTEPFMGCSA-N 457.533 6.112 0 40 JKAB biogenic COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OC 2206095 WQOOQBRPTQYKTG-XMMPIXPASA-N 498.560 5.787 0 40 JKAB Nc1c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc2n1Cc1ccccc1Cl 2245779 SIMWOQNOIQDPQU-UHFFFAOYSA-N 476.367 5.452 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(C)cc3)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1 2330113 SHCZJVLUABPNTR-UHFFFAOYSA-N 453.542 5.394 0 40 JKAB Cc1sc2nc(SCc3c(Cl)cccc3Cl)n(Cc3ccco3)c(=O)c2c1C 2382175 SWEYMISGPWCXIP-UHFFFAOYSA-N 451.400 6.315 0 40 JKAB Cc1nn([C@@H]2CCOC(C)(C)C2)c2c1[C@@H](c1ccc(Br)cc1)SCC(O)=N2 2398615 WNLTZARHVODBMJ-CRAIPNDOSA-N 450.402 5.508 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCOC(C)C)ccc1O 2438943 IXIIAGGXNKJSIQ-HSZRJFAPSA-N 485.964 5.219 0 40 JKAB Nc1c(-c2ccc(F)cc2)cnn1-c1nc(-c2ccccc2)c(Sc2ccc(Cl)cc2)s1 2505799 SSTQGFNCYHXPFQ-UHFFFAOYSA-N 479.005 7.189 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)c1ccccc1F 2632775 FWBULEMZQFTERS-UHFFFAOYSA-N 462.937 6.183 0 40 JKAB O=C1c2cccc(OCc3ccccc3Cl)c2CCN1Cc1ccc(Br)cc1 2716197 KQOZCCSUVILGFC-UHFFFAOYSA-N 456.767 5.880 0 40 JKAB Cc1c(-c2ccc(F)cc2)nn(-c2nc(-c3ccc(Cl)cc3)cs2)c1-c1ccc(F)cc1 2733571 MKRCVWZEMPAYQN-UHFFFAOYSA-N 463.940 7.570 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cccc(Cl)c3Cl)c2C(=O)OC(C)C)cc1 2749603 CMUSNJPUQGSVBV-UHFFFAOYSA-N 464.370 6.548 0 40 JKAB CCc1ccc(C(=O)C[C@H](Nc2ccc(Br)cc2)c2ccc(OC)c(OC)c2)cc1 3084318 WLNNVMTWXWDEDZ-QFIPXVFZSA-N 468.391 6.455 0 40 JKAB COc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)c1O 3162837 CRNFBGHHRBQBHC-BRJLIKDPSA-N 451.320 6.339 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1cn(-c2ccccc2)nc1-c1cccs1 3182958 DUGZYNAJVLVDKS-URXFXBBRSA-N 454.599 5.357 0 40 JKAB Cc1cccc(N[P@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C)c1C 3197798 SPQNGIMXDCIAFE-UUWRZZSWSA-N 473.492 5.891 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)Nc1ccc(Cl)cc1 3260468 GCEUBUPUYAFLEL-UHFFFAOYSA-N 479.783 6.652 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(O[C@H](C)C(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 3301418 KKGSDWZITSSPOS-MRXNPFEDSA-N 493.412 5.533 0 40 JKAB O=C(O)CSc1nc(CSc2ccc(Br)cc2)nc2sc3c(c12)CCCC3 3310835 CKHDXJYAWCVKRM-UHFFFAOYSA-N 481.462 5.802 0 40 JKAB Cc1ccc(-c2nc(-c3cccnc3)sc2CC(=O)Nc2ccc3nc(C)sc3c2)cc1 3328544 OTQOHEPYOOEQSQ-UHFFFAOYSA-N 456.596 6.280 0 40 JKAB C[C@@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3354926 GUSIXBAXZMTWTN-SSDOTTSWSA-N 482.340 5.384 0 40 JKAB CCc1ccc(C(=O)CSC2=N/C(=C/c3ccc(C(C)C)cc3)C(=O)N2c2ccc(C)cc2)cc1 3362908 ADOBKOONOIYSBW-OVVQPSECSA-N 482.649 7.041 0 40 JKAB COc1cc(C(NC(=O)c2cccc(C)c2)NC(=O)c2cccc(C)c2)ccc1OCc1ccccc1 3408070 SELSIYBEEHFADF-UHFFFAOYSA-N 494.591 5.750 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1 3440850 LNOAPJBYRYYBAZ-UHFFFAOYSA-N 471.022 6.449 0 40 JKAB C[C@@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3443059 LPNWHSLMSWJWCC-LLVKDONJSA-N 494.856 7.438 0 40 JKAB C[C@@H](c1ccccc1)n1c(SCCSc2cc(Cl)ccc2Cl)nc2ccccc2c1=O 3451007 OOCXSUJQALAMGQ-INIZCTEOSA-N 487.477 7.197 0 40 JKAB CC(C)(C)c1cc(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc(C(C)(C)C)c1 3636225 JRNHZNAJUVRUQH-UHFFFAOYSA-N 450.047 8.378 0 40 JKAB Cc1oc2c(cc(NS(=O)(=O)c3cccc4cccnc34)c3ccccc32)c1C(=O)OC(C)C 3656722 WKYHYCFEUVPIFD-UHFFFAOYSA-N 474.538 5.809 0 40 JKAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)cc2c1 4111240 OUDHAZUCSJDCFC-JOCHJYFZSA-N 481.961 5.420 0 40 JKAB aggregator CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc1 4122507 DFKRUPKUUWXPEI-UHFFFAOYSA-N 460.559 5.504 0 40 JKAB CCCCc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6078046 GJOGOJRSHXCUFM-UHFFFAOYSA-N 489.597 5.592 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 8396116 CKEXNSGGNPZZFL-UHFFFAOYSA-N 474.914 5.767 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(-c3cs/c(=N\c4ccccc4)n3C3CCCCC3)cc2)CC1 8440419 MNSIFGYXXHDHJX-DQSJHHFOSA-N 495.714 6.375 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)c(Cl)c3N2)cc1 8444666 JVAMHQLNJPHCHN-QZTJIDSGSA-N 478.902 5.178 0 40 JKAB CCc1ccc(-c2nc3c(c(SCc4ccccc4F)n2)Cc2c(CO)cnc(C)c2O3)cc1 8589119 NPMDOYMIGHAODL-UHFFFAOYSA-N 473.573 6.030 0 40 JKAB Cc1ccccc1CSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1Cc1ccccc1 8600578 LHHNRBJFWKXRML-UHFFFAOYSA-N 483.637 5.718 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1nc(SCC)ncc1Cl 8612063 GUUBRZGLRKHIQY-UHFFFAOYSA-N 461.996 5.708 0 40 JKAB O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 8781701 BEDQOKAHVUEDOS-UHFFFAOYSA-N 464.248 5.967 0 40 JKAB NC(=O)c1c(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCCC2 8832469 NBYJTSYMERSLAP-JXMROGBWSA-N 461.370 5.945 0 40 JKAB COCCOc1cc(NC(=O)[C@](C)(O)CSc2c(Cl)cccc2Cl)c(Cl)cc1Cl 8855324 PPDDBPAVYPMMFX-LJQANCHMSA-N 499.243 5.807 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)[C@@H](CC)c2ccccc2)cc1 8877585 DKZLLTORAAUGJN-AHKZPQOWSA-N 473.613 5.965 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cccc2cccnc12 9064850 OMYFQIVKJILDAD-VQHVLOKHSA-N 468.365 6.328 0 40 JKAB O=C1OC(c2ccccc2Br)=N/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 9109825 NTQMBXBXMTVIFJ-BOPFTXTBSA-N 462.221 6.072 0 40 JKAB CN(C)C(=O)[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1Cl)c1ccccc1 9154048 RPMGKTHUKSKYPC-QFIPXVFZSA-N 463.990 5.020 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)ccc1OCC(C)C 9192542 CLMRYGOUBUZFDX-MHECFPHRSA-N 497.975 5.214 0 40 JKAB COc1cc(/C=C/C(=O)N2CCCSc3ccccc32)ccc1OCc1c(C)noc1C 9223971 PEQSXIODGSIGBW-ZRDIBKRKSA-N 450.560 5.421 0 40 JKAB CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 9224146 JHNOBHKYDUCERW-UHFFFAOYSA-N 491.038 5.060 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]32C(=O)Nc3ccc(C)cc32)cc1 9232900 YMRWRLSBNMCLKW-WIOPSUGQSA-N 490.357 5.115 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9236966 NANSCSWMUAVIFL-WOJBJXKFSA-N 499.493 5.501 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238281 QOUFQZIZRBNNCC-WOJBJXKFSA-N 481.503 5.362 0 40 JKAB CC(=O)NCc1ccc(C(=O)CSc2ncnc3scc(-c4ccc(C)cc4)c23)s1 9254352 OQJKRBYRONCEJV-UHFFFAOYSA-N 453.614 5.339 0 40 JKAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1 9368064 LUNFBXPDRVMKEK-UHFFFAOYSA-N 480.630 6.034 0 40 JKAB CCOc1ccc(N[C@@H](CC(=O)c2ccccc2)C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1 9371685 SCMXHXGVSIDNDP-VWLOTQADSA-N 459.542 5.182 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nc(SC)ncc2Cl)cc1 9431754 FEHCAEMVFKWJBJ-UHFFFAOYSA-N 468.922 5.111 0 40 JKAB Cc1c(C(=O)N(Cc2cccc(Cl)c2)Cc2ccco2)oc2ccc(Br)cc12 9431933 ODUMEUDCPQWTCK-UHFFFAOYSA-N 458.739 6.593 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2ccccc2)cc1OC 9599194 KTSKDYOBUVGFHQ-UHFFFAOYSA-N 451.592 5.327 0 40 JKAB FC(F)Oc1ccc(C2=Nn3c(COc4ccc(Cl)cc4Cl)nnc3SC2)cc1 9637414 JUZDCHRIBZIXRM-UHFFFAOYSA-N 457.289 5.123 0 40 JKAB CCC(=O)N(c1nnc(SCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)s1)C1CC1 9670949 LUSNYANJUJKXCS-UHFFFAOYSA-N 476.627 5.577 0 40 JKAB CC(C)OCCCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(oc3ccccc32)c1=O 9751911 QLLKTABYHKHYAL-UHFFFAOYSA-N 485.993 5.342 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1cc2ccc(O)cc2o/c1=N\Nc1ccc(Br)cc1 9763199 RSOBXEWKLXTPDH-QYQHSDTDSA-N 484.737 5.734 0 40 JKAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc(CC)ccc32)cc1 9855833 HTDZUUZVJLOPMX-UHFFFAOYSA-N 468.553 5.141 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3o2)cc(OC)c1OC 10120243 GHWZADKVCHKHKT-IZZDOVSWSA-N 464.905 5.826 0 40 JKAB COc1ccc(-c2cc(C(=O)N[C@@H](C)[C@@H](c3ccccc3)N3CCOCC3)c3ccccc3n2)cc1 12498022 RCYAFWVMSAOCSP-LGGPFLRQSA-N 481.596 5.102 0 40 JKAB O=C1/C(=C\Nc2ccccc2N2CCOCC2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 12558539 SSNHCZOWYNVEBI-XLNRJJMWSA-N 493.485 5.182 0 40 JKAB Cc1ccc(SCCC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2C)cc1 12564527 LPUFSCJZSRCDDZ-UHFFFAOYSA-N 475.035 5.879 0 40 JKAB C[C@H]1CCC[C@@H](NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)[C@@H]1C 12653313 PPLHKITUTHCKBG-RZQQEMMASA-N 456.562 5.246 0 40 JKAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3C=C12 12661712 VIDORUDOYZRQID-XQXVZJNSSA-N 499.695 5.949 0 40 JKAB biogenic C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 12785624 WISDXJUSTOBIKM-INIZCTEOSA-N 483.519 5.527 0 40 JKAB O=C([C@@H]1CCCC[C@@H]1c1nc2ccccc2s1)N1CCN(Cc2csc(-c3ccco3)n2)CC1 12801636 HSXGEDZGQDMSSB-VQTJNVASSA-N 492.670 5.631 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCc2ncc(-c3ccc(Cl)cc3)o2)cc1 12824243 YSMAEDAETMRUKM-HDICACEKSA-N 482.964 5.520 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1 12834086 ZZEHTSKEWVJGDG-UHFFFAOYSA-N 479.967 6.326 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)C2(c3ccccc3F)CCCC2)cs1 12950656 YDWDPEIMRGNABE-UHFFFAOYSA-N 452.551 5.327 0 40 JKAB Cc1ccc2nc(N(Cc3ccccc3)C(=O)[C@@H]3CC(=O)N(c4cccc(C)c4C)C3)sc2c1 13029839 CNGVEFFEEKCXHR-JOCHJYFZSA-N 469.610 5.808 0 40 JKAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1 13068752 KWYNJSZIRXARHL-UHFFFAOYSA-N 455.473 5.943 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1oc2ccccc2c1CSCc1ccccc1 13164251 PYVCWLBTKGZWRI-UHFFFAOYSA-N 491.565 5.922 0 40 JKAB COc1cccc(CN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1 13497316 KHDKGSYMXLRQNZ-HSZRJFAPSA-N 468.644 5.651 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c(OC)c1 13498122 NYJKOPYCATTXLL-SANMLTNESA-N 496.604 5.280 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498123 CQOKDNZQRRNDJA-RUZDIDTESA-N 466.578 5.272 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 13498272 VNPKTFNTGTUNRN-SANMLTNESA-N 464.631 5.836 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2ccccn2)cc1 13502380 TUOHGRXJBVYVPX-AREMUKBSSA-N 459.590 5.631 0 40 JKAB O=C1N[C@@H](c2ccc(-c3ccccc3Cl)o2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 13563892 KUYQRMQSFAKNDF-LVCYWYKZSA-N 499.272 5.357 0 40 JKAB C/C(=C\C(=O)Nc1ccc(S[C@H](C)C(=O)N(c2ccccc2)c2ccccc2)cc1)C(=O)O 13579189 OODPTIKCFCDSDM-ZELAZJAISA-N 460.555 5.502 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13680334 VLZDSSDKQMFUPK-CQSZACIVSA-N 475.825 5.136 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1c(C)[nH]c2ccc(F)cc12 13898579 NGEIUHJTZCBVBJ-UHFFFAOYSA-N 461.493 5.066 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@H](C)Nc1ccccc1OC 13945060 VZNHHMRKULRPKT-ZDUSSCGKSA-N 463.966 5.003 0 40 JKAB Fc1cccc(Cl)c1Cn1nc(-c2ccc(OC(F)F)cc2)cc1-c1ccc(OC(F)F)cc1 13960824 IEUGTHQDNXYDFT-UHFFFAOYSA-N 494.847 7.261 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3C)n2CC)sc2c1CCCC2 14081787 ODNGFSHPZUSPSO-UHFFFAOYSA-N 484.647 5.121 0 40 JKAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)N1CCC(Cc2ccccc2)CC1 14153280 DNPBXRLZXYCONS-MHZLTWQESA-N 460.599 5.149 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)cc1 14206911 SNAPHVKEKMWKCO-UHFFFAOYSA-N 496.498 5.851 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C(C)(C)C)cc4)cc3n2)c(C)c1 14272798 CHKLXLFDBZDIIQ-UHFFFAOYSA-N 469.633 6.433 0 40 JKAB CCc1cc(I)ccc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1 14275967 PYFQSBGKUYNQIF-UHFFFAOYSA-N 482.387 5.015 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1 15240222 BTNUNHDEXMEABP-UHFFFAOYSA-N 472.607 5.181 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NS(=O)(=O)c3ccccc3)cc2s1 15669755 VYHIKOLZUORXIK-UHFFFAOYSA-N 469.613 5.136 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccc(C)cc4)cc2)N3)C1 15946978 PHPKEEGJWMIBIH-NBGIEHNGSA-N 488.653 7.246 0 40 JKAB O=C(Cc1coc2cc3c(cc12)CCC3)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 16044352 DUSNTYRIQQXYFA-UHFFFAOYSA-N 454.482 5.084 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@H](C)[C@@H]2C)c(C)n1CCC(C)C 16044478 WCIJOUVFVZHBQR-HEKZAOSPSA-N 493.717 6.833 0 40 JKAB COc1cc(CNCCc2ccccc2F)cc(Br)c1OCc1ccccc1Cl 16195778 BLGGOOULRYFFOH-UHFFFAOYSA-N 478.789 6.162 0 40 JKAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C(C)C)cc3)CC2=O)c1 16902642 CLDRCHAUTUBXGP-UKILVPOCSA-N 483.612 5.429 0 40 JKAB CCN(CC(=O)Nc1cccc(-c2csc(C)n2)c1)CC(=O)Nc1ccccc1C(F)(F)F 18905413 GAYOAQZVOXTLBS-UHFFFAOYSA-N 476.524 5.036 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cccc(Cl)c2Cl)CC1 20412509 UFGHBGKDMLUGJX-UHFFFAOYSA-N 454.785 5.204 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 20458314 ALMVEOAQZFVNIL-HHHXNRCGSA-N 494.657 5.487 0 40 JKAB CCOc1ccc(CCNc2ncccc2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1OCC 22053555 OTSYUPDJZCVZFR-UHFFFAOYSA-N 473.495 5.805 0 40 JKAB Cc1ccc(N2CCC[C@@H](C(=O)N(Cc3nc(-c4ccc(Cl)cc4)no3)CC(C)C)C2)cc1 22255921 QQQWRDBSQMXXRK-OAQYLSRUSA-N 467.013 5.600 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)[C@H]3CCCN(c4ccc(C)cc4)C3)C(C)(C)C)n2)cc1 22256187 MCXHDOPHUOKVND-NRFANRHFSA-N 462.594 5.097 0 40 JKAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1Cl 22312461 XFYKHHKKYIVJNI-IBGZPJMESA-N 487.021 5.038 0 40 JKAB C[C@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 22375462 WDDSGYXKPDSWNJ-LBPRGKRZSA-N 481.908 5.194 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 22524202 FTKPZWPJSOLXQS-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)cc1C 22606111 LVFAWGJSTIVSGR-RTWAWAEBSA-N 462.615 5.243 0 40 JKAB O=C(CSc1nnnn1-c1ccccc1)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 25355555 VGECNXWPCATWBV-AREMUKBSSA-N 490.592 5.286 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c(C)c1 30751252 FPRFTWJWRBKKPO-IBGZPJMESA-N 471.022 5.865 0 40 JKAB COc1cc(/C=C\c2cc(C(F)(F)F)nc(O)n2)ccc1OCc1ccc(Cl)cc1Cl 32113220 WSBRDHFOIIEPNG-KXFIGUGUSA-N 471.262 6.266 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccc(Br)cc1 32604158 XFMNNWHSEXGDGH-UHFFFAOYSA-N 481.803 5.120 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(C)cc4)cc3s2)cc1 33000726 ZGDWXITXHUUVOQ-UHFFFAOYSA-N 463.584 5.596 0 40 JKAB Brc1ccc(/C=C2/CCCc3c2nc2ncnn2c3-c2ccc(Br)cc2)cc1 33743880 MCBUZUZYNKCFPV-VBKFSLOCSA-N 496.206 6.193 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)/C=C\c2cccs2)ccc1N1CCCCC1 33784560 GSUFLLTUAMIILB-OWBHPGMISA-N 497.642 5.200 0 40 JKAB CC1=C(C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)CC(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)=C(C)N1 34880744 XJGLMAJTUKSGHO-LQUTXSNESA-N 473.698 6.536 0 40 JKAB CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C 36265370 JZFSMVXQUWRSIW-NACCXCFSSA-N 456.711 7.234 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)N3CCc4ccccc43)n2-c2ccc(OC(F)F)cc2)cc1 44088171 XBEMSNJHHFGSJG-UHFFFAOYSA-N 491.563 6.131 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 44845201 LFJMUBOVKDFMAB-UHFFFAOYSA-N 466.946 5.555 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccccc2SCC)S(=O)(=O)c2ccc(F)cc2)cc1 44848850 ZUHGJHXWIQTJJP-UHFFFAOYSA-N 488.606 5.170 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CN3C(=O)c4cccc5cccc3c45)c2)cc1 44900551 LXNWOWJTTIUTGE-UHFFFAOYSA-N 462.549 5.967 0 40 JKAB Cc1cccc(-c2nc(C)c(-c3cc(C(=O)NCc4cccc(Br)c4)[nH]n3)s2)c1 49002326 JUXLXAYVMYRLJS-UHFFFAOYSA-N 467.392 5.510 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cccc(Cl)c4)c3)cc2)c1 49422228 WCYWPNALDGWFHB-UHFFFAOYSA-N 490.947 5.107 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc5nsnc5c4)c3)nc2c1 57313600 ZBCHMANMQBEILZ-UHFFFAOYSA-N 459.556 5.243 0 40 JKAB O=S(=O)(N[C@@H](c1ccccc1)[C@@H](NCc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 59121205 LODWKVPWTJFICS-SVBPBHIXSA-N 477.029 5.891 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccccc1Cl 59186126 BFSVKZDJTGXTGC-ODLFYWEKSA-N 473.878 6.829 0 40 JKAB COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc23)cc1OC 59227437 BINHTZMCBYGAGO-UHFFFAOYSA-N 492.295 6.170 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(Cl)cc3F)nc3ccsc3c2=O)c1 67216796 ZPKSPABSSHLYEL-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB Clc1ccc([C@H](NCc2ccco2)c2nnnn2C(c2ccccc2)c2ccccc2)cc1 71405257 ZDJADAXDCFYERX-DEOSSOPVSA-N 455.949 5.436 0 40 JKAB Cc1cc(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)ccc1Cl 96305725 HMVQAMXCOWACKC-UHFFFAOYSA-N 491.588 5.489 0 40 JKAB C[C@H](C(=O)Nc1cccc(I)c1)c1cccc(C(=O)c2ccccc2)c1 98073305 CRULWWHFFAKYEJ-HNNXBMFYSA-N 455.295 5.264 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(O)=C2[C@@H]1c1ccc(Cl)cc1 100426963 HRZGVMVEIWLPKD-LGGPFLRQSA-N 494.978 7.797 0 40 JKAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)N(C[C@H](O)Cn1c3ccc(Cl)cc3c3cc(Cl)ccc31)C2=O 100525617 KHZYQDIAJQXNLP-DNHRDODTSA-N 473.400 5.274 0 40 JKAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 100839582 DLVRZMCNJPGLGY-JXKJVBJKSA-N 463.347 5.156 0 40 JKAB Cc1cc(S[C@@H]2C(=O)[C@@H]3CC[C@]2(C)C3(C)C)nc(S[C@@H]2C(=O)[C@@H]3CC[C@]2(C)C3(C)C)n1 100928234 RVSIIOSSRAPLCS-AWAKJMOTSA-N 458.693 5.757 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 101078136 AHVAHEGIIFNXEB-SDHSZQHLSA-N 476.960 5.570 0 40 JKAB Cc1cccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 148455282 DRMKAJZASAIRDK-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 216243328 YNCLPFWXBZQILD-JOCHJYFZSA-N 458.967 5.245 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 222701816 VTQMBBYZRCFNKH-HXUWFJFHSA-N 471.812 5.358 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 222821398 UYEQYXZGABXZEU-GOSISDBHSA-N 459.030 5.348 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 222985686 XMGSAICIFOAKBF-SFTDATJTSA-N 455.967 5.466 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 223023305 XDIDJBWLSVYBMM-CQSZACIVSA-N 455.813 5.521 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](CC(C)C)c2ccc(OC)cc2)cc1 223197441 GUOJBCBCIZNGSD-KRFWEUHSSA-N 478.614 5.440 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1C(C)C 223289406 YNLORVTVIIMSLJ-OAHLLOKOSA-N 487.449 5.077 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 223313876 RJUGWFBEOQHHBH-IBVKSMDESA-N 497.466 6.091 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccccc1 223374114 JRDLUADUDLKRHM-DNQXCXABSA-N 467.623 5.655 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1C 223407326 LJODRFRVKIEEQJ-OAQYLSRUSA-N 485.049 5.646 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c2ccccc2C)cc1 223542089 QJVLXHWCZTXHBS-UHFFFAOYSA-N 484.577 6.037 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccccn1 223547530 IIDIGRWQIALNEB-DHIUTWEWSA-N 490.430 5.203 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H](C)C(=O)NC2CCCC2)c1 223805633 HPVOPVDEFVONNZ-HXUWFJFHSA-N 457.014 5.120 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 224059155 YMZFSSCLXIFRGC-PMERELPUSA-N 484.684 6.217 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1 224244143 GGPVMMOUQHRHES-VWLOTQADSA-N 452.664 5.652 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 224274152 LVUFGBKMZJQIEK-HHHXNRCGSA-N 477.048 5.666 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 224320949 KFMZJISWGZFGPJ-VWLOTQADSA-N 481.011 5.576 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 224327645 GNWACDJKGLSNOL-RUZDIDTESA-N 482.983 5.024 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1CSc1ccc(C)cc1 224340960 XWDXXRASYVBCTK-UHFFFAOYSA-N 450.579 5.397 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224449040 QLCJQVASOAJURD-MHZLTWQESA-N 490.619 5.322 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 224451915 DUFUJNSAZHOGNG-HSZRJFAPSA-N 493.500 6.260 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1COc1ccc(Cl)c(C)c1 224549384 FOWWIKCHINGLES-FQEVSTJZSA-N 451.994 6.377 0 40 JKAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 224566827 KKFHPLMCVZPSGN-UHFFFAOYSA-N 450.347 5.747 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 224583000 RIORPHWQUVXRDU-BJKOFHAPSA-N 496.419 6.834 0 40 JKAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 224706330 XAWINQLDKUCJME-NRFANRHFSA-N 460.640 5.358 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224707008 CCOQDSLEDLBBOH-QFIPXVFZSA-N 452.664 5.652 0 40 JKAB Cc1cc(OCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc(C)c1Br 224788594 GGNUZERJGUTQIW-UHFFFAOYSA-N 452.761 5.255 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)ccc2C)c(C)c1 224954873 OYEPFNRJRNQDGM-UHFFFAOYSA-N 477.630 5.655 0 40 JKAB Cc1cccc([C@@H](NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c2ccccc2)c1 224962093 DOXXCPXUOOHNDZ-MHZLTWQESA-N 464.631 5.064 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1OCC 225061290 LHPBBJKSESEPLO-UHFFFAOYSA-N 474.966 5.191 0 40 JKAB CC1CCN(CCCOc2ccc(NC(=O)C3(c4ccccc4F)CCCCC3)cc2)CC1 225545558 UTINIBDBAAHPSU-UHFFFAOYSA-N 452.614 6.167 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 225572864 UWPZSRACPJXRHO-VWLOTQADSA-N 481.061 5.268 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 225715802 IAPMQXJASFGJEY-WZONZLPQSA-N 493.475 6.020 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225722819 FFOQRLAXOBMRHZ-SPLOXXLWSA-N 487.830 6.051 0 40 JKAB CCOC(=O)c1ccc(NC(=S)N[C@@H](C)c2ccc(OCC)c(OCC)c2)cc1Cl 225751560 XJIGDMBJUUOXJA-AWEZNQCLSA-N 450.988 5.362 0 40 JKAB Cc1ccc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 226506468 SYXLPJLVKLVJHP-VCXDHIOWSA-N 473.998 5.255 0 40 JKAB COC(=O)c1c(C)n(C(=O)c2ccc(-c3ccc(Cl)cc3Br)o2)c2ccccc12 226766762 CJGGOPSIPVDPLU-UHFFFAOYSA-N 472.722 6.101 0 40 JKAB O=C1Oc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@H](c3ccc(Cl)cc3)[C@@H]12 226807614 GOJZXZLIRGABBS-SOUVJXGZSA-N 480.792 5.366 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 252500812 TVSJZFCHBFDNJL-UHFFFAOYSA-N 496.592 5.429 0 40 JKAB CC1(C(=O)N2CCC[C@H](c3nccnc3Oc3ccc(F)cc3)C2)CCN(C2CCCC2)CC1 257313310 URTWKNILXMXOSB-FQEVSTJZSA-N 466.601 5.159 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C 257348252 CVKCLTIOBJMMJM-ZMVGDGADSA-N 458.727 7.464 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cc(Cl)c(Cl)cc1Cl 408574541 RURTVQVBXFKFPU-VQHVLOKHSA-N 451.762 6.433 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)C2CCCCC2)cc1 408620798 MCIAACCMUJQFQN-UHFFFAOYSA-N 499.460 5.032 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccccc1Cl)Sc1nnc(-c2ccc(Cl)cc2)o1 408635324 ZGWCIVWPZJCFBM-BKUYFWCQSA-N 499.375 6.840 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N([C@H](C)c4ccccc4)C3)c2)c(C)c1 408650173 ZPZJGUOIBNXRRU-OFNKIYASSA-N 455.558 5.104 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCCC1 408693060 DUSUZGPUVGMIBN-UHFFFAOYSA-N 486.977 5.178 0 40 JKAB O=C(Nc1ccccc1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Br)cc2)n1 408699449 UHUIANFARUDTPL-UHFFFAOYSA-N 498.178 5.712 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2)N([C@H]2CCCC[C@@H]2C)C1=O 408801977 XBCXHVDJJGXQKX-SVUGQILASA-N 471.646 7.293 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 408806961 BQWOSKCFQPAJFH-ODLFYWEKSA-N 488.790 6.501 0 40 JKAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1sc2ccccc2c1Cl)c1ccc(Cl)cc1 408842315 IZNQPFODMJLKHY-UHFFFAOYSA-N 481.360 6.109 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 408972317 RBMGZINIGJVXRX-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 409003676 JOPSRHVNKIRLIX-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(F)cc4)cc3)C(=O)O2)cc1 409006227 ZDJJHUMCAKKKEH-ULJHMMPZSA-N 459.473 5.568 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCCC1=CCCCC1 409016815 VVSPRCLUANMSIN-UHFFFAOYSA-N 495.472 5.234 0 40 JKAB O=C(CSCc1ccccc1Br)Nc1ccccc1C(=O)NC1CCCCC1 409027252 CIDPRKIQTADJLC-UHFFFAOYSA-N 461.425 5.384 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Cl)c1OCc1ccc(Cl)cc1 409039160 WLYMABFDGJBWCR-YVLHZVERSA-N 451.375 5.001 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2)cc1C 409110282 AVOORDZLEQGPKT-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 409177920 DULCRMAEHOPHOU-MRXNPFEDSA-N 461.008 5.569 0 40 JKAB Cc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1NC(=O)c1ccccc1 409203243 WDMKNJNXGJVJBH-BKUYFWCQSA-N 465.962 5.379 0 40 JKAB Cc1ccc(COc2c(Cl)cc(CNc3ccc(Br)cc3)cc2Cl)cc1 409204778 KCZNIOHXGHGVQO-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O)c1ccccc1 409224481 LVLSHMLWOVYMDA-RGVLZGJSSA-N 458.322 6.173 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OC)c2)C1=O 409245303 QPJFIMAYEHNRCQ-DEDYPNTBSA-N 461.967 5.309 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCCOc2ccccc2)c(OCC)c1 409375659 NQHUWEVHKWOQIZ-DEOSSOPVSA-N 480.586 5.311 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccc(Cl)c(Cl)c1 409391294 MNUCWMAPKGHDEQ-UHFFFAOYSA-N 491.396 5.152 0 40 JKAB Cc1c(C(=O)N2CCC(c3nn(C)c4nccnc34)CC2)cccc1-c1ccc(OC(F)(F)F)cc1 585294243 SBHYDDWGFWBUSJ-UHFFFAOYSA-N 495.505 5.257 0 40 JKAB CC(C)c1ccc2c(c1)Cc1cccc(c1)CN(C(=O)c1ccc(Cl)cc1)CCOCCO2 643588818 JWKSFHUJGIGBFF-UHFFFAOYSA-N 464.005 6.106 0 40 JKAB Clc1ccccc1-c1ccc(Cn2c(-c3ccc(-c4ccccc4Cl)o3)nc3ccccc32)o1 670417737 ZOWKVBLSJRBORB-UHFFFAOYSA-N 485.370 8.578 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)Nc1ccccc1Br 648773 GOEOQNGOSVTPKJ-UHFFFAOYSA-N 481.375 5.133 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)c(Br)c3)cc2)CC1 675301 NACOKIAJSSMFLB-UHFFFAOYSA-N 493.467 5.420 0 40 JKAB CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)c1ccc(C(C)(C)C)cc1 1223633 CMQJHCNHWCRHMO-UHFFFAOYSA-N 450.535 5.879 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nc3ccccc3c2=O)cc1 1257849 CUFHVBFPJBXAJB-UHFFFAOYSA-N 486.380 5.432 0 40 JKAB COc1ccccc1CN(C(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccc1F 1333550 ZJRUKEFYAFPNQX-VWLOTQADSA-N 480.605 5.728 0 40 JKAB CC1(C)Oc2ccc(C(=O)N3CCCc4ccccc43)cc2N(CC(=O)c2ccc(Cl)cc2)C1=O 1355408 SHOIQONWJBASAT-UHFFFAOYSA-N 488.971 5.320 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccc(Cl)cc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 1371199 DGQUSIZGZIBZGC-UHFFFAOYSA-N 475.976 6.041 0 40 JKAB Cc1cc(C)c2c3ccccc3n(CCNC(=O)C[C@@H]3[C@@H](c4c(C)[nH]c5ccccc45)C3(C)C)c2n1 1404467 AOFRJTQEOJQTDE-BTYSJIOQSA-N 478.640 6.542 0 40 JKAB COc1ccccc1NC(=O)C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1Cc1ccccc1Cl 1421156 PGCXVNPLGFCCDJ-OAQYLSRUSA-N 497.979 5.019 0 40 JKAB Cc1ccccc1NC(=O)c1ccc(OC(=S)Nc2ccc(I)cc2)cc1 1434835 JTOWJPOCNRVIAC-UHFFFAOYSA-N 488.350 5.628 0 40 JKAB CC(C)(C)OC(=O)NCCCCCC(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 1750366 UBGZWDQTBZMHRL-UHFFFAOYSA-N 467.518 5.156 0 40 JKAB biogenic Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)c(C)c1 1855002 DGMKHUJHFVCIPS-UHFFFAOYSA-N 451.935 5.597 0 40 JKAB O=C(COc1ccc(Br)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 2056960 GXLBEHJSNSLBGD-UHFFFAOYSA-N 473.779 6.397 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2058210 SKJNLWZOLIOGOK-UHFFFAOYSA-N 462.760 6.676 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)ccc12 2094779 DFHCAYLTFSNXPS-HHHXNRCGSA-N 499.563 6.017 0 40 JKAB biogenic Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@H](Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc2c1C 2107863 ZCLULMKLHSYXEH-JOCHJYFZSA-N 495.959 5.171 0 40 JKAB biogenic CCn1c2ccccc2c2cc(N3COc4c(cc5c6c(c(=O)oc5c4C)CCC6)C3)ccc21 2125691 QQNHPDIODOBPCW-UHFFFAOYSA-N 450.538 6.074 0 40 JKAB biogenic CCCOc1ccc(-c2nc(N3CCN(c4ccccc4OC)CC3)c3ccccc3n2)cc1 2252305 LKTHQFDSPACOSE-UHFFFAOYSA-N 454.574 5.421 0 40 JKAB CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=S)NC(=O)c1cccc(Br)c1 2275535 LBQRGYAPEMJGTL-SANMLTNESA-N 493.470 6.459 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nnc2-c2cccc(Cl)c2)cc1 2355027 OFLGDWQNOSCSEQ-UHFFFAOYSA-N 470.932 5.905 0 40 JKAB CC(C)O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(Br)cc1 2392170 BFUGIKPFCZKNLO-NGQVCNFZSA-N 487.378 6.654 0 40 JKAB COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)ccc1OCC(C)C 2439313 BRCBJGMWULDCTJ-FQRUVTKNSA-N 491.584 5.177 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1 2446332 ZVZQYICPFLUXPI-UHFFFAOYSA-N 475.323 6.021 0 40 JKAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 2618325 QKGKRCUUKPRHIC-SFHVURJKSA-N 456.571 5.011 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1F 2619885 MPUTVAKQWVNEKU-UHFFFAOYSA-N 475.593 5.388 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)n2C(C)C)cc1 2624365 MNGHZPRTFJFOON-UHFFFAOYSA-N 485.919 5.333 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ccccc1Br 2629944 JPUKYZSNDWAOCF-UHFFFAOYSA-N 467.344 5.521 0 40 JKAB COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)nc1C 2703738 HPYPUMNBWYFOFP-HXUWFJFHSA-N 474.538 5.218 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2 2740605 PFNKJQZEWFGWCZ-UHFFFAOYSA-N 458.967 6.061 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1C 3235329 WWIHWJOAHIIDQK-UHFFFAOYSA-N 495.398 6.463 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12 3253362 LDKAZDVGTXNKSG-UHFFFAOYSA-N 496.608 8.421 0 40 JKAB O=C(O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1cccc(I)c1 3316098 JFZLZHILXVUSCP-JOCHJYFZSA-N 481.289 5.554 0 40 JKAB CCOC(=O)Nc1ccc2c(CSc3nnc(-c4ccccc4)n3-c3ccccc3)cc(=O)oc2c1 3347876 QXKDXLHLYULLSQ-UHFFFAOYSA-N 498.564 5.901 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3655592 ZXGCUMIEVYCZGS-HXUWFJFHSA-N 496.332 6.362 0 40 JKAB CCCC[C@@H](CC)CN(CCOC(=O)c1cc2ccccc2oc1=O)C[C@H](CC)CCCC 4886805 YTZKWELADWOJDI-DHIUTWEWSA-N 457.655 6.685 0 40 JKAB CC(C)c1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@H](C(C)(C)C)C4)cc1 6023465 QLFGJARBHZOXBO-FQEVSTJZSA-N 475.654 7.661 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCCc4ccccc43)cc12 6244789 RKZOYPKUTXJVCP-SANMLTNESA-N 468.605 5.179 0 40 JKAB CCOc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c(OCC)cc1NC(=O)CC1CCCCC1 6600261 BDUUFYZZMCEWFQ-UHFFFAOYSA-N 480.649 6.943 0 40 JKAB CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)CC1 8444297 LXMMVGSVSDCNTN-UHFFFAOYSA-N 465.597 5.880 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)cc1OC 8446295 BWPOWZANCGZRJT-UHFFFAOYSA-N 475.492 5.009 0 40 JKAB COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc54)sc3c2)c1 8673722 SELDIGPGTGDLGJ-UHFFFAOYSA-N 475.595 5.239 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N(Cc2ccco2)C2=CCCCC2)n1-c1ccccc1 8706943 XSPAPFGGFBUHCY-UHFFFAOYSA-N 474.586 6.008 0 40 JKAB CCc1cccc(CC)c1NC(=O)[C@@H](C)n1cnc2sc(C)c(-c3ccc(F)cc3)c2c1=O 8717835 JRWVHSLEGCQHTA-OAHLLOKOSA-N 463.578 5.897 0 40 JKAB CC[C@H](C)NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=O 8789961 ZZCCEZNRXCPJOI-STNVRERYSA-N 492.579 5.179 0 40 JKAB biogenic Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)c(C)c1 8810598 XRBHMCLESCOXPQ-UHFFFAOYSA-N 481.376 6.111 0 40 JKAB CC(=O)N(CC[C@]1(c2ccc(C)cc2)CCO[C@H](C(C)C)C1)Cc1ccc(OC(C)C)cc1 8838082 QIZGCKNXFZPTNC-VMPREFPWSA-N 451.651 6.294 0 40 JKAB biogenic Cc1ccc(NC(=S)NC[C@]2(C)C[C@@H](NC(=S)Nc3ccc(C)cc3C)CC(C)(C)C2)c(C)c1 8892453 ZAWSLYKXQZMWLJ-RBISFHTESA-N 496.790 6.778 0 40 JKAB COc1ccc(Cl)c(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3)CC2=O)c1 8915820 MBWZLAOANMJCRD-SFHVURJKSA-N 461.949 5.298 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)c1 8917330 MATZWPIMDWGKID-UHFFFAOYSA-N 466.493 5.969 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccccc4)cc3O)nc(N)nc2C(F)(F)F)cc1 9129149 VZHJMPCUNHWANS-UHFFFAOYSA-N 467.447 5.705 0 40 JKAB biogenic Cc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccccc2)c1 9144435 LSJFMUBPYCKKEM-LJAQVGFWSA-N 494.602 7.284 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)c3)nc2c1 9187570 ZRTZMPXXCQWTHN-CQSZACIVSA-N 498.435 7.442 0 40 JKAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3cccc4ccccc34)scc12 9381343 FDWCDJLEUFLLQJ-UHFFFAOYSA-N 469.522 5.029 0 40 JKAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3cccc4ccccc34)scc12 9381430 PTVCFNKBPAIMHV-UHFFFAOYSA-N 483.549 5.338 0 40 JKAB CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCCCO3)c(O)cc1OCc1ccc(OC)cc1 9409996 VQJNXJYJDRDVKC-UHFFFAOYSA-N 472.541 5.761 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 9435484 IVCRJIFTFVNVQU-IBGZPJMESA-N 484.637 5.627 0 40 JKAB CCC(C)(C)c1ccc(OCCCC(=O)N2CCN(c3ccccc3)CC2)c(C(C)(C)CC)c1 9601598 SQHPZSQOOKXHRG-UHFFFAOYSA-N 464.694 6.570 0 40 JKAB O=C(O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1nn(-c2ccccc2)c(=O)c2ccccc12 9634216 QMXVTXAPJOFYRT-AREMUKBSSA-N 493.494 5.062 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(OCc3ccccc3)cc2)n2ncnc2N1 9720850 TUAPCPMDOZYFSD-AREMUKBSSA-N 465.557 5.402 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(F)cc3)[nH]c3ccccc23)N1Cc1ccc2c(c1)OCO2 9905974 NPFBXVJYJOEUPU-LJAQVGFWSA-N 476.507 6.448 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21 9969572 PJKLNMWELBVSMD-GOSISDBHSA-N 495.501 5.663 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 10003610 ASOSFXGQZDUBFV-OAHLLOKOSA-N 487.581 6.172 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)c4ccccc4)c2)N3)C1 10059389 WJLIFIVFKCMINO-MBSDFSHPSA-N 460.599 6.547 0 40 JKAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC(=O)Nc1ccccc1C(F)(F)F 10696584 SLNHPUGRYUPQHT-UHFFFAOYSA-N 454.857 5.586 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccccc1 11214612 VPYBIUBJVGYNSC-NHCUHLMSSA-N 477.678 6.059 0 40 JKAB COC(=O)c1ccc2occ(-c3oc4ccc(C(=O)OC)cc4c3OCc3cccc(Cl)c3)c2c1 11865061 CHBWCZBNWVMQBY-UHFFFAOYSA-N 490.895 6.652 0 40 JKAB biogenic CCc1ccc(-n2c(-c3ccc(OC)cc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)cc1 12413457 BNNQWZBAEBDTOD-UHFFFAOYSA-N 469.588 7.697 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(C)c(C)c2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)s1 12485199 ZRBGEWRXZXNYRA-RUZDIDTESA-N 475.658 6.214 0 40 JKAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)ccc1OCc1c(C)noc1C 12533009 MCDPMNWFDKTGOI-SANMLTNESA-N 455.514 5.650 0 40 JKAB CCOc1c(Cl)cc([C@@H]2CC(=O)N(Cc3ccccc3)c3nc4ccccc4n32)cc1OC 12548807 XKHKRYFZPZMLFT-QFIPXVFZSA-N 461.949 5.623 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 12562957 KUHDMBUKQTYLLZ-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c1C 12601445 FKLWJAYPWIMIKZ-QGZVFWFLSA-N 453.608 5.112 0 40 JKAB Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)Cc4ccc(F)cc4)sc3nc2c1 12635425 MZELGZQKAWTCKC-UHFFFAOYSA-N 475.589 5.598 0 40 JKAB Cc1sc2nc(CS[C@@H](C)C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)[nH]c(=O)c2c1C 12775038 QNKDRQGWNRVCSF-JQWIXIFHSA-N 470.447 5.407 0 40 JKAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCc2sccc2[C@@H]1c1cccs1 12799227 PHMQXRAVPWYVOC-LEAFIULHSA-N 499.661 5.405 0 40 JKAB O=C(/C(=C/c1ccc(F)cc1)c1cccs1)N1CCN(C(=O)c2cccc(OC(F)F)c2)CC1 12801603 AFZGOXXHCRSPIW-RCCKNPSSSA-N 486.515 5.014 0 40 JKAB Oc1nc(CSc2nc(CC3CCCC3)n[nH]2)nc2c(Br)cc(Br)cc12 13001971 FQRXCIDUJQLNBP-UHFFFAOYSA-N 499.232 5.004 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Oc1ccc(C(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 13039544 XQCGWTVGEMQEKX-UHFFFAOYSA-N 475.928 5.651 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](NCCC(C)C)c1ccccc1 13062626 WFOFKOTZDHXJJH-QHCPKHFHSA-N 450.604 5.907 0 40 JKAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 13146264 UFMYXLOTBQPYQI-UHFFFAOYSA-N 484.961 5.003 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1oc2ccccc2c1COc1ccccc1 13163595 FHYVCRIVKBYHCH-UHFFFAOYSA-N 476.557 7.541 0 40 JKAB O=C(O)c1cc(Cl)c(OCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c(Cl)c1 13423575 DOKHTDKRPRRXMZ-UHFFFAOYSA-N 494.352 5.137 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2cccs2)cc1OC 13497263 XCSZCCVMFVQMPK-DEOSSOPVSA-N 482.602 5.191 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 13498275 FCIGAXWDYSFGPW-RUZDIDTESA-N 466.672 5.743 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 13498389 RZLZDPYYYMPKAM-AREMUKBSSA-N 462.615 5.523 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1C 13525415 XNGVUSUCPFENAV-SFHVURJKSA-N 486.597 5.691 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2C)cc1 13679824 PPCGPZQAZANOFG-UHFFFAOYSA-N 462.615 5.199 0 40 JKAB COc1ccc(Br)cc1-c1nc(CN[C@@H](C)c2ccc3ccccc3c2)cs1 14157559 HUPIMIZXESZDRE-HNNXBMFYSA-N 453.405 6.585 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc12 14359450 MBJVQCPMGIMJFK-UHFFFAOYSA-N 459.537 6.113 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(F)c1 14412350 TZJPCBCEKKVAHC-UHFFFAOYSA-N 471.312 5.106 0 40 JKAB COc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1Br 15082146 XPSANWSPTVBACV-CYBMUJFWSA-N 458.333 5.359 0 40 JKAB CCOc1ccc(OCCSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)cc1 16044045 IVLXCXYIOSMDHT-UHFFFAOYSA-N 466.990 5.668 0 40 JKAB CCOc1cc(/C=C2/S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1F 16161940 TUZYYYIQFJYNPC-QPJBPQEWSA-N 478.589 5.965 0 40 JKAB Cc1cc(Cl)cc(C(=O)CCCCCCCCCCC(=O)c2cc(Cl)cc(C)c2O)c1O 16269576 NAYLIDMXPCWTTK-UHFFFAOYSA-N 479.444 7.988 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4oc(-c5cccnc5)nc4c3)o2)cc1Cl 16346732 DJCMVMFDERWRLI-DHZHZOJOSA-N 455.901 6.764 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)ccc1OCCC(C)C 16736052 QWGBMCGCNSMMTB-AREMUKBSSA-N 484.552 5.761 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4cccc(Br)c4)ccc32)cc1 17050736 ADEJOWSFPXFWJE-UHFFFAOYSA-N 485.403 5.151 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)Nc1ccccc1F 17201047 IXWYHUYAKSAQSY-UHFFFAOYSA-N 478.936 5.390 0 40 JKAB COc1ccccc1N1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1 20382137 ORTDCZRAPXVPFX-UHFFFAOYSA-N 494.016 5.056 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 20459935 QEPUOKOOSFZQBV-QHCPKHFHSA-N 487.021 5.862 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 20490210 QOUVHWRBUXVGCZ-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CCCCCOc1ccc(C(=O)Nc2scc(-c3ccccc3Cl)c2C(=O)OC(C)C)cc1 20562477 VPSRBBODKWWODZ-UHFFFAOYSA-N 486.033 7.455 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12 20675832 RMEQXVNEJWKDDZ-SXOMAYOGSA-N 497.595 6.134 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCCOc4cc(C)cc(C)c4)sc3c2)cc1OC 20895167 ZCPIPPVXZGAKML-UHFFFAOYSA-N 494.638 6.354 0 40 JKAB CCCCCCn1c(SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)nc2ccccc21 21373442 NOVLZTKWIMYTKG-HXUWFJFHSA-N 487.691 5.370 0 40 JKAB COc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1cccnc1 22076910 CGVIACHMLJDOGT-UHFFFAOYSA-N 457.412 5.346 0 40 JKAB O=C(c1ccc(Cn2cccn2)cc1)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 22102236 BVTYZICFCSQDDX-XBXARRHUSA-N 451.526 5.063 0 40 JKAB COc1ccc(-c2nn(-c3cccc(F)c3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 22704818 AADGQMQFYJJPMJ-UHFFFAOYSA-N 468.912 6.033 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(NC(=O)C(C)C)cc3)o2)cc1Cl 22739018 GRQRDCSQEAYGOA-ACCUITESSA-N 482.005 6.029 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4sc5ccccc5c4Cl)cc3n2)cc1 22748235 ZQEHLPHTYYYWLZ-UHFFFAOYSA-N 490.032 6.696 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)o2)cc1Cl 22749102 QXFBLJATUONHLY-RMKNXTFCSA-N 490.909 6.416 0 40 JKAB Fc1cccc(Cl)c1COc1nc2ccccc2nc1/C=C\c1ccc(Cl)cc1Cl 24522877 ZUFXMFAEILDURO-LUAWRHEFSA-N 459.735 7.479 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 27118230 URDLIACGZJBZLB-JOCHJYFZSA-N 479.650 5.081 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccccc3)on2)cc1Cl 27580432 RVXAAVCKQLHVNE-UHFFFAOYSA-N 472.884 6.233 0 40 JKAB CCc1c(C)nc2c(-c3ccccc3)c(C)nn2c1SCC(=O)c1ccc(OC)c(OC)c1 27584866 ZHUKFTIDNJLNPQ-UHFFFAOYSA-N 461.587 5.568 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 32087851 RTBVJCXWIPNTGM-HXUWFJFHSA-N 452.769 5.072 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cccc(F)c1 32114890 DRBABOZQCZNNMC-UHFFFAOYSA-N 461.852 5.692 0 40 JKAB O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(-c2cccc(Cl)c2Cl)o1 32126654 UWOQJRSHELTKIW-UHFFFAOYSA-N 458.153 7.422 0 40 JKAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cc(F)ccc4F)o3)c3ccccc3n2)cc1 32810123 YZUWYYQOKSZGQI-UHFFFAOYSA-N 488.519 6.269 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)Nc1ccc(Br)cc1 32950764 PKMJRYMDYTTZSJ-UHFFFAOYSA-N 486.728 5.257 0 40 JKAB CCOC(=O)c1ccc2nc(-c3cccc(OC)c3)cc(OCC(=O)Nc3ccc(OC)cc3)c2c1 32985728 RMRVOZHRBLVBKN-UHFFFAOYSA-N 486.524 5.113 0 40 JKAB CCCCOc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1OCC 33728908 XHVKZQUUOYCVBI-QGOAFFKASA-N 487.350 5.533 0 40 JKAB O=C(c1cc(Br)ccc1OC(F)F)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 33796086 OQKWXKVMXDCAKW-UHFFFAOYSA-N 493.270 5.027 0 40 JKAB COc1ccc(-c2nc3ccc(Cl)cn3c2Nc2ccc(Br)cc2)cc1OC 35615901 ZWSIYFBNWYIUNF-UHFFFAOYSA-N 458.743 6.178 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1)c1ccc(C)cc1 44880501 XHDXIPLJUWJGFR-OAQYLSRUSA-N 456.995 5.639 0 40 JKAB O=c1c2ccccc2nc(SCc2ccccc2C(F)(F)F)n1Cc1ccc2c(c1)OCO2 67259423 KQUQSLCPAHXXAT-UHFFFAOYSA-N 470.472 5.485 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)cc1Cl 72333450 FDCGDQGGNLPMJL-UHFFFAOYSA-N 480.977 5.119 0 40 JKAB Cc1ccc2c(C(=O)CSc3nnc(-c4ccc(O)cc4)c(-c4ccc(O)cc4)n3)c(C)[nH]c2c1 72341220 JKMVGRKNDCNIKY-UHFFFAOYSA-N 482.565 5.690 0 40 JKAB Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 95579219 PXQUHYSYFWQRMF-LJQANCHMSA-N 482.540 5.669 0 40 JKAB COc1ccc([C@]23Oc4ccccc4[C@H](c4ccccc4C)[C@]2(C)C3(Cl)Cl)cc1OC 101312664 RWTZYLWRNWLSEF-SDHOMARFSA-N 455.381 6.626 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2SCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c(Cl)c1 102276074 ZHGVFQFVFKVXML-CGBFIWBNSA-N 457.039 5.934 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@@H]1c1ccncc1 102646220 CTHGSJFTACRCNV-ZTOMLWHTSA-N 465.597 6.949 0 40 JKAB Cc1cccc(N2C(=O)[C@H]3[C@H]4C[C@@H](C(C)(C)C)CC[C@H]4c4c([nH]c5ccccc45)[C@@H]3C2=O)c1C 102915505 PGQYUCVWQUYKGG-OTWHULEHSA-N 454.614 6.618 0 40 JKAB COC(=O)c1ccccc1N/C=C1/C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 102986447 LBHQWXPKYYWGOE-XSFVSMFZSA-N 466.415 5.132 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(-c4nc5ccccc5s4)c(O)c3)o2)cc1C 106266583 NHEZOZZJNHLPOZ-UHFFFAOYSA-N 499.617 6.673 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1sc2cc(Cl)ccc2c1Cl 108178238 IERCVUYFNYXVKU-UHFFFAOYSA-N 489.383 8.422 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)ccc1Cl 108927734 KKOOQNQEDNVJMK-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Cl)c1OCc1ccc(Cl)cc1 205657692 SIOLQPLKUSPAAR-UDWIEESQSA-N 454.309 5.926 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223191772 MYUPMNNXEJFIPS-IBGZPJMESA-N 473.853 5.433 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 223366094 YXTCXUCHFKPIQO-AJTFRIOCSA-N 493.047 5.582 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(F)cc1 223366601 AVQSWICEAOXRTE-AJTFRIOCSA-N 476.592 5.068 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 223374028 ALVZNMVHRFGERH-VWLOTQADSA-N 494.657 5.392 0 40 JKAB O=C(NCCC1=CCCCC1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223489334 XGWXCNOGZTUCRW-PMERELPUSA-N 484.615 6.145 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)S(=O)(=O)c1ccc(C)cc1 223558699 FXRICBNBYCFMEF-UHFFFAOYSA-N 499.636 5.377 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 223651201 UGNJQBSFDPUKCY-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223666665 BFEGFKUOTFMUNL-RTWAWAEBSA-N 474.007 5.015 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223749247 KHBGKNXTAZDEDH-OAQYLSRUSA-N 483.612 5.056 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@@H](C)C(=O)NC2CCCC2)c1 223807059 HUBLCYMEZRQXBI-NRFANRHFSA-N 450.623 5.147 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 224321480 JAOYTHNHTVCRPJ-AREMUKBSSA-N 496.623 5.364 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccnc2)N1c1ccc(Br)cc1 224485103 VRQDRQAZDHDAHE-YADHBBJMSA-N 476.403 5.207 0 40 JKAB CC(C)n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2)cc1 224644234 KWWBBLCRSNZNEX-CLJLJLNGSA-N 454.599 6.433 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 224695012 KRBPCKITAWYDMO-JOCHJYFZSA-N 472.604 5.824 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224816008 MBECNEBUQRDONJ-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(Br)cs2)c1 224828134 DSIBAIZZXGUYNX-RBUKOAKNSA-N 476.421 5.100 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)c1 224846519 XPQMCWZYQXFGQD-IZZNHLLZSA-N 470.598 5.375 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224902173 XJMHRSQOJUYTTR-AREMUKBSSA-N 463.021 5.356 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 225017525 IXCZWDUNHRROBL-ZWKOTPCHSA-N 465.034 5.353 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 225026758 ICBSLMYPQIEFKQ-SANMLTNESA-N 464.650 5.619 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)nc1 225036878 JMHFCGPMBQYWKG-CLJLJLNGSA-N 468.630 5.050 0 40 JKAB S=C(Nc1cccnc1Sc1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1 225192013 HMTDMLHSVTVOHB-UHFFFAOYSA-N 462.043 6.962 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSc1ccccc1 225325767 VEUXNHBUIDWKKE-XMMPIXPASA-N 454.636 5.044 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1 225352303 IZZBQBQKYJCDBB-WUFINQPMSA-N 498.652 6.235 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 225370367 ZQZDNMNBXAHVND-NDEPHWFRSA-N 456.630 5.402 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225383855 FKJQHDIMEKXATB-SJORKVTESA-N 497.488 5.567 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C 225399721 ZILODSPDLOVRNF-AREMUKBSSA-N 493.047 5.584 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225482974 PXPHAGKUWVRUCA-NEKDWFFYSA-N 456.630 5.931 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225590578 DLRBSUWTQNWXPB-HKBQPEDESA-N 490.647 5.903 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225610295 KKHCZHMURQSYEI-SFHVURJKSA-N 463.449 5.991 0 40 JKAB FC(F)(F)c1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225972555 BZQQUOQNUAZEHH-UHFFFAOYSA-N 490.580 5.235 0 40 JKAB CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]21C 256447738 USLXSBTYECTZSS-DNWRUWIOSA-N 476.742 5.161 0 40 JKAB Cc1nccn1Cc1cccc(C(=O)N2CCC[C@H]2c2cccc(Cc3cccc(F)c3)n2)c1 257250210 JLNUWSYASLGEIS-MHZLTWQESA-N 454.549 5.342 0 40 JKAB O=C(CN1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccc(Oc2ccccc2)cc1 257290122 QBROGYOKUPUYDO-PXJZQJOASA-N 472.585 5.258 0 40 JKAB CCN(C(=O)C(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)OC2(CCNCC2)C1 257315306 VATAELJCUMETAV-IZLXSDGUSA-N 468.641 5.710 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC(c4nc(C)cc(Oc5ccccc5)n4)CC3)CCOCC2)c1 257315971 VDNXCWXACFQVRD-UHFFFAOYSA-N 471.601 5.340 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)c(C)c1)c1ccc(Cl)cc1 408531254 OZNMPJDRWODEEX-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB CCOc1ccc(NC(=O)c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)cc1 408553321 NVQSRKCWKQBRLM-UHFFFAOYSA-N 470.363 5.996 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 408630052 MSPRXKNKXHQQLX-UHFFFAOYSA-N 494.613 5.094 0 40 JKAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408643147 OXYBHARUXIOVDT-HYBUGGRVSA-N 450.538 6.180 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1nc(-c2cccc(Cl)c2)n(-c2ccccc2)n1 408694969 MZQDNTXUTHLQLU-UHFFFAOYSA-N 466.928 6.632 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cc(C)ccc3C)nn2-c2ccc(Br)cc2)cc1 408698208 MEAVMMJEKJPZDR-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB CC(C)COC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 408739143 YKFZHPRZRPJIHW-HHHXNRCGSA-N 498.579 5.554 0 40 JKAB COc1ccc2c(Cl)c(C3=N/C(=C\c4ccc(Cl)cc4Cl)C(=O)O3)sc2c1Cl 408970342 GLYCGEUGBNDMHP-SDQBBNPISA-N 473.164 6.868 0 40 JKAB Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2sc3cc(C)ccc3c2Cl)cc1 408970487 AELRMNLVPJVFQQ-UHFFFAOYSA-N 452.963 6.041 0 40 JKAB CCOc1ccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)cc1 409110113 RLFXURVDGJRABG-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cn(Cc3ccc(F)cc3)c12 409129080 UGLVXGJWDJLEHZ-QFEZKATASA-N 488.559 6.767 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(C)c1 409167967 PFASQHDHUWZYSZ-HYARGMPZSA-N 462.933 5.723 0 40 JKAB CCCCOc1ccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(C)cc3)n2C)cc1 409207057 ZRERXDRLQQPTSP-ZIADKAODSA-N 456.611 6.649 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2)cc1 409224712 NLWXHBUKQNCWAW-NRFANRHFSA-N 469.411 5.291 0 40 JKAB O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1 409238338 NBLKBYBKLFYWKA-PCLIKHOPSA-N 478.504 5.210 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C 409342243 CWZJTHICUHHRKB-UHFFFAOYSA-N 457.353 5.030 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2Cl)c1C 409380953 KHZAWXONHKIPIX-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CSCc1ccc(Br)cc1 409409845 JJEGRORTFHZTMI-UHFFFAOYSA-N 472.473 6.922 0 40 JKAB CCn1nc(C2CC2)cc1C(=O)N1CCCCCCCN(C(=O)C(C)C)c2ccccc2C1 643553309 KVTCNSXPWRUBTR-UHFFFAOYSA-N 450.627 5.376 0 40 JKAB COc1cccc(CC(=O)N2CCCCCCCCN(CCCc3ccccc3)Cc3ccccc32)c1 643559408 VEKSFPNITCMTNM-UHFFFAOYSA-N 498.711 7.060 0 40 JKAB Cc1nccn1CCC(=O)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643569512 YUJAUXGLBXSUJJ-UHFFFAOYSA-N 458.650 5.971 0 40 JKAB CCN1CCCCCN(C(=O)c2ccc(F)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582742 KPNJTIQCVQDDTK-NOZRDPDXSA-N 452.570 5.304 0 40 JKAB ClC1=C(Cl)[C@@]2(Cl)[C@@H](c3ccccc3Br)C[C@@]1(Cl)C2(Cl)Cl 888085324 LTQZQQQNZBNZHI-MKCWBWRRSA-N 455.821 6.768 0 40 JKAB in-vitro CCOC(=O)N[C]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1 1560407547 QQGXSOLVGXZMIG-LSTXFPCSSA-N 491.583 5.793 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865878 XBGYHMOVMKJGAO-ZYHUDNBSSA-N 495.741 6.817 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2Cc2ccccc2)cc1 874079 JMXTWLKAJCPSIP-UHFFFAOYSA-N 458.587 5.350 0 40 JKAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)Nc2ccc(F)cc2)cc1 884090 MOMRRTIGELYAIW-UHFFFAOYSA-N 461.562 5.383 0 40 JKAB O=C(NC[C@@H]1CCCO1)[C@H](c1cccs1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)C1CCCC1 885870 HBRNDEAZLXQRJO-OFVILXPXSA-N 477.630 5.165 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)NCc4cccc(C(F)(F)F)c4)c3N2)cc1 900631 ZNHLHKRILYRFOA-OALUTQOASA-N 464.438 5.503 0 40 JKAB COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(OC(F)(F)F)cc4)sc3n2)c1 1026491 JPNLDJUBHQCXBA-UHFFFAOYSA-N 459.449 5.705 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2sc3nc4c(c(-c5ccc(C)cc5)c3c2N)CCC4)cc1 1103145 BMHSYFNQCABGFS-UHFFFAOYSA-N 456.571 5.553 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335902 AACBWDHPJCHDFJ-UHFFFAOYSA-N 475.932 5.187 0 40 JKAB Cc1ccc(NC(=O)c2c(C(=O)Nc3cc(Cl)cc(Cl)c3)sc3nc(C)cc(=O)n23)cc1 1786011 QOZQGNWQRXMBOY-UHFFFAOYSA-N 487.368 5.184 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc(Cl)ccc4OC)c3)nc2c1 1853220 TVMIBUOXIYETRO-AWEZNQCLSA-N 469.368 7.576 0 40 JKAB O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1909297 ORLOTDZLSRRPOG-UHFFFAOYSA-N 474.944 5.366 0 40 JKAB CCC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(N)=O)C1 2085918 SEJAISOLCZXWMA-OAHLLOKOSA-N 475.639 6.281 0 40 JKAB CCCCCCc1c(C)c2ccc(OCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)c(C)c2oc1=O 2111740 WYHIJADFABYGQF-LYZGTLIUSA-N 469.622 5.065 0 40 JKAB biogenic Cc1ccc(-n2nc(C)c(=O)c(-c3ccccc3Cl)c2NC(=O)c2ccccc2Cl)cc1 2204722 KWXUAANEMBRHRK-UHFFFAOYSA-N 464.352 6.075 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccco1 2214504 MJSIJTOQPFLURF-UHFFFAOYSA-N 468.966 5.191 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccccc3F)sc2c1 2342347 YNSKTCXHMNKLJE-JOCHJYFZSA-N 456.498 5.854 0 40 JKAB Cc1ccc(-c2cn3c(C(=O)Nc4ccccc4Cl)c(-c4ccccc4)c4c3n2CCCC4)cc1 2345144 CKFQJJJWBKJQHY-UHFFFAOYSA-N 480.011 7.625 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(C)cc2)cc1 2445550 UWVRDOZWTDMMBE-UHFFFAOYSA-N 485.657 6.128 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(COc3ccccc3)n2-c2ccccc2)c1 2645191 YPHDEKUIULZLNL-IBGZPJMESA-N 472.570 5.168 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 2649280 JYGALQRMRUHZJA-AREMUKBSSA-N 483.955 6.156 0 40 JKAB O=C(OCc1csc(-c2ccccc2)n1)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 2663479 DJBFVDPWGQFWII-UHFFFAOYSA-N 468.534 5.006 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)sc2c1CCC2 2753153 LBYISAINTLCGCK-UHFFFAOYSA-N 472.522 5.220 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)C2c3ccccc3Oc3ccccc32)c2ccccc2)c1 3252007 FARPSZHZQWMDBX-MUUNZHRXSA-N 463.533 6.464 0 40 JKAB O=C(NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O)c1cc2c(s1)CCCCC2 3352200 OQIGKRYZIKJDKY-XDHOZWIPSA-N 492.569 5.085 0 40 JKAB CC[C@H](c1nnc(SCC(=O)c2ccc(Br)s2)n1Cc1ccccc1)N(C)C 3548024 BMUHKWOBNYLHRZ-OAHLLOKOSA-N 479.469 5.138 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)C(c4ccccc4)c4ccccc4)cc3n2)cc1 4122923 PNKBPGWITXPKRR-UHFFFAOYSA-N 489.623 6.346 0 40 JKAB COc1ccc(N(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 6136610 CGDGROQJGGOOEN-MUUNZHRXSA-N 494.595 5.532 0 40 JKAB C[C@H](Sc1nnc(CNc2cccc(C(F)(F)F)c2)n1-c1ccccc1)C(=O)Nc1ccccc1 6177220 PYLUFNLGMRKLHS-KRWDZBQOSA-N 497.546 6.018 0 40 JKAB COc1ccc(-c2cc(C)nc(-c3ccc(OC)c(Br)c3)c2)cc1Br 6194043 SYYBQUVGVJPDSQ-UHFFFAOYSA-N 463.169 6.266 0 40 JKAB Cc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)sc2n1 8450704 ZNMYXRTVTVHAKI-FQEVSTJZSA-N 460.990 6.140 0 40 JKAB CCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1 8693928 QYGLXCAMZBOXSD-UHFFFAOYSA-N 480.018 5.876 0 40 JKAB aggregator CC(C)N(C(=O)Cn1c(COc2ccc(Cl)cc2Cl)nc2ccccc21)c1ccccc1 8742931 YCCNKAPXYNXLER-UHFFFAOYSA-N 468.384 6.364 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3Cc3cc(C)ccc3C)CC2=O)c1 8758500 MENZIXDIVTXUMV-NRFANRHFSA-N 455.558 5.239 0 40 JKAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810383 VRZXQLUUEPZOED-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB COc1ccc(/C=C2\C(=O)N(CN3CCCC[C@@H]3c3cccnc3)c3cc(Cl)ccc32)cc1OC 8992484 PAMAIUFCJUBJTE-JXCKLXDISA-N 490.003 5.824 0 40 JKAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9052833 RGGYXYLVAYEWPF-OAQYLSRUSA-N 487.606 5.819 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2cccnc2)[C@H]3c2ccc(OC)cc2)cc1 9086814 MJTQEFFFNIJORK-ZGZPZSEKSA-N 453.542 5.536 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9119163 CPRXKZWGEXEXHQ-UHFFFAOYSA-N 470.610 5.381 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccco4)cc3n2)cc1 9190452 XKVSQELYVZKRTC-UHFFFAOYSA-N 453.955 5.136 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)[C@H]2CCCC[C@@H]2S3)c(C)c1 9232009 DUJUXUFDXHFZJN-FPOVZHCZSA-N 495.645 5.851 0 40 JKAB CCc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(C)cc1 9238186 RUELKSKVFIAHSF-PKTZIBPZSA-N 455.587 5.214 0 40 JKAB COc1cc(/C=C/[C@@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccc(Cl)cc1 9239994 QYRMJUXMNLSQRN-BQQJCIIXSA-N 489.015 5.873 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccc(Cl)cc1 9260708 FFEBDTJXTDTJIC-UHFFFAOYSA-N 472.195 5.282 0 40 JKAB Cc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C(C)C)c(C)c1 9289858 XADNIJBIRFEOTQ-QGZVFWFLSA-N 459.641 5.247 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1C 9309336 PQPGOQADUZLOTB-UHFFFAOYSA-N 470.642 6.579 0 40 JKAB O=C(Nc1nc(-c2cc(Cl)ccc2Cl)cs1)c1cc(-c2ccccc2)nc2ccccc12 9363736 STRKCGFBBQNIMU-UHFFFAOYSA-N 476.388 7.584 0 40 JKAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4ccc(Sc5nccn5C)cc4)cc3C2=O)c1 9377910 YAWAAKUXMXZJOT-UHFFFAOYSA-N 482.565 5.241 0 40 JKAB CCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1c(CC)cccc1CC 9390875 ICRQLWPLSIQNEA-UHFFFAOYSA-N 452.668 5.337 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 9494230 KBBWZDIFCBQBJB-UHFFFAOYSA-N 474.989 5.982 0 40 JKAB CC(=O)OCc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cc1 9496130 MVDJAFOTJAMVRR-UHFFFAOYSA-N 493.368 5.110 0 40 JKAB CN(Cc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 9508291 QBTNETXWNYLLSC-UHFFFAOYSA-N 461.417 5.189 0 40 JKAB COc1ccc(-c2cc(=O)c3cc(NS(=O)(=O)c4ccc(Br)cc4)ccc3o2)cc1 9572650 FUEUQDVRWNPQIQ-UHFFFAOYSA-N 486.343 5.032 0 40 JKAB biogenic COc1ccccc1Nc1nnc(SCc2csc(N(C(C)=O)c3ccc(C)cc3C)n2)s1 9607014 YUMDHXOVWWOGOI-UHFFFAOYSA-N 497.671 6.341 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2F)n2nc(SCc3ccccc3C)nc2N1 9608482 ZNJKTEGNZLNRIV-DEOSSOPVSA-N 485.588 5.946 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2 9632052 QUFYJOMXVTVYCA-UHFFFAOYSA-N 478.961 5.106 0 40 JKAB COc1cc(C(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)cc(OC)c1OC 9829685 ZGDRGKIJCZPPMN-UHFFFAOYSA-N 469.950 5.218 0 40 JKAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 9984887 XOEDZXKFLCSJHP-UHFFFAOYSA-N 499.368 5.173 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3nc(NC(=O)CC)sc3c2)cc(OCC)c1OCC 10127895 HXFPMZMFVUFERW-UHFFFAOYSA-N 457.552 5.093 0 40 JKAB Clc1ccccc1-c1nnc(CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)o1 10201366 MEZNUUBNCJUFKC-UHFFFAOYSA-N 473.389 5.517 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)c2)cc1 10327841 OVVXIQUWPPKXPX-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 10625926 IULDCBOZKZQHSP-UHFFFAOYSA-N 492.306 5.416 0 40 JKAB C[C@H](Sc1nccn1-c1cccc(Cl)c1)C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F 10877587 QTYBYRUOXXTSBQ-AWEZNQCLSA-N 496.942 5.122 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1 12064373 ULMWWOUADAGAIZ-NRFANRHFSA-N 477.314 5.017 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2OC)c1 12479023 LKVCFKYWKYSOLL-RUZDIDTESA-N 462.546 5.134 0 40 JKAB Brc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc(Oc3ccccc3)c2)cc1 12617521 DGNFXHUVOGAQKJ-IXCJQBJRSA-N 497.392 7.484 0 40 JKAB CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@@H]3CC[C@]12C 12660075 PDMSRLCGHWRZSD-OLXJOBSVSA-N 477.649 5.238 0 40 JKAB CCOc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(Br)c1OCc1ccccc1 12786036 PEOSMVIMGNUXOB-UHFFFAOYSA-N 451.320 5.330 0 40 JKAB COc1cc(Br)c(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC 12792504 NRIPQHXICWCXIS-OUKQBFOZSA-N 463.331 5.336 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1Br 12856622 DCHOSZQTNOXDJD-UHFFFAOYSA-N 453.292 5.614 0 40 JKAB COc1cccc([C@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@@H]2C(=O)Nc2ccc(C)cc2)c1 12861537 NTVCMFGKHQQDAC-XZOQPEGZSA-N 488.634 5.709 0 40 JKAB Cc1ccc(CSc2nc(Sc3ccccc3)c3sc4nc(C)cc(C)c4c3n2)cc1 12954820 BPXOOYUHWRNJGW-UHFFFAOYSA-N 459.665 7.608 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 13064071 RZEUEKYQBZCUKS-VWLOTQADSA-N 478.641 5.314 0 40 JKAB CN(C(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1)C(c1ccccc1)c1ccccc1 13140423 ITLUCGXYHHKYMU-UHFFFAOYSA-N 484.596 6.418 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 13145833 MNIXZWABXDIWLR-ROUUACIJSA-N 455.027 5.528 0 40 JKAB COc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C)cc2)c1 13502198 FYCDIBVBRZUNGI-MHZLTWQESA-N 487.600 5.244 0 40 JKAB COc1ccc(-n2nc(C)c3c2N=C(O)C[C@@H]3c2ccccc2OCc2ccccc2F)cc1 13552242 YOGFZDKWEKTKOG-JOCHJYFZSA-N 457.505 6.031 0 40 JKAB O=C(CSc1nnc(-c2cccs2)c(-c2cccs2)n1)c1ccc2c(c1)OCCO2 13566455 HRQATBHCWHDDRL-UHFFFAOYSA-N 453.570 5.075 0 40 JKAB O=c1c2c3c(sc2[nH]c(=S)n1-c1cc(Cl)cc(Cl)c1)CN(Cc1ccccc1)CC3 14162738 HVBLCTQOZYBVSV-UHFFFAOYSA-N 474.438 5.975 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(SCc2cscn2)cc1 14253140 MPCRNMHXTQXRLO-UHFFFAOYSA-N 468.522 5.732 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4)cc3n2)c(C)c1 14275837 BXQHSDRQEQDLSR-UHFFFAOYSA-N 486.645 5.319 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1S(=O)(=O)N1CCCCC1 14291816 VWIHPWYZKLEEGF-UHFFFAOYSA-N 477.797 5.082 0 40 JKAB COc1ccc([C@H]2SCC(=O)N2c2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1OC 15106113 MOFDJFJUXUWVRF-RUZDIDTESA-N 474.607 6.273 0 40 JKAB N#Cc1c(NC(=O)c2cccc(C(=O)Nc3sc4c(c3C#N)CCC4)c2)sc2c1CCC2 15219247 ZIOWKGWGJALBRX-UHFFFAOYSA-N 458.568 5.035 0 40 JKAB CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccccc3Cl)co2)s1 16047883 WBTCALRTYONYRX-UHFFFAOYSA-N 493.994 5.031 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)c3)nc2c1 16610925 KJKRORPADDZHDY-RKCSUWQLSA-N 490.028 7.188 0 40 JKAB CCC(=O)N1N=C(c2ccc(Cl)cc2)Sc2c1nc(-c1ccc(Cl)cc1)n2C(=O)CC 16777390 FMSREBPHEKZCRC-UHFFFAOYSA-N 473.385 6.118 0 40 JKAB CCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3cccc(OC)c3)n2)cc1 16845736 JEEMLNZHLYREIT-UHFFFAOYSA-N 492.582 5.197 0 40 JKAB COc1ccc2c(c1)CC[C@H]1C2=NN(c2nc(-c3ccc(Cl)cc3)cs2)[C@@]1(O)C(F)(F)F 16957614 WZFKUWONJMCCRH-UWJYYQICSA-N 479.911 5.510 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1Cc1ccccc1 18142682 AUSUEGIFSCMRMD-FSSWDIPSSA-N 453.325 5.040 0 40 JKAB CC(C)(C)n1nnnc1[C@H](c1cccs1)N(Cc1cccnc1)Cc1ccccc1Cl 20098697 BHRDJGZWRNNORC-NRFANRHFSA-N 453.015 5.330 0 40 JKAB CCCCCCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccccc4)CC3)C2=O)cc1 20266111 OQEAISSRDDQOKC-LKUDQCMESA-N 479.646 5.462 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 20457608 MGMOCCPGYDSJMK-JOCHJYFZSA-N 458.967 5.245 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 20460310 DQOVEBHIZZLNHD-QFIPXVFZSA-N 480.630 5.083 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)c1 20493605 SOTTYXYDTPJVBF-UHFFFAOYSA-N 494.594 5.389 0 40 JKAB CCc1n[nH]c(SCc2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)n1 20611433 WEMHTSSXYOUFPL-UHFFFAOYSA-N 483.391 5.934 0 40 JKAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CCc1ncc(-c2ccc(Cl)cc2Cl)o1 22280401 GESLBGMUQVXCOS-UHFFFAOYSA-N 463.361 5.647 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 22536079 TVJVQSUIRXOQRU-JOCHJYFZSA-N 482.621 5.128 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(Cc2ccc(Cl)cc2)c1-c1ccc(OC)c(OC)c1 22751354 BLDQRFZHVQNIMW-UHFFFAOYSA-N 493.003 6.516 0 40 JKAB Cc1ccc(-c2nn(CN3CCN(Cc4ccccc4)CC3)c(=S)n2-c2ccccc2C(C)C)cc1 22927272 HFXCUICWPGLHTI-UHFFFAOYSA-N 497.712 6.277 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N(Cc2cccs2)Cc2cccs2)C1 24465825 MEYGAJPBHVVRJD-GOSISDBHSA-N 459.036 5.544 0 40 JKAB C[C@@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 24842580 SIXBMGSGEIZLOE-CQSZACIVSA-N 477.918 5.783 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2cccc(C)c2)cc1 28047446 GEVZEHUIDFMWNA-UHFFFAOYSA-N 471.586 5.240 0 40 JKAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)ccc1OCc1ccccc1 30953026 JZFMLYPCZGFOHT-NDEPHWFRSA-N 480.520 5.774 0 40 JKAB Cc1nn(-c2ccccn2)c2ncc(C(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc12 32915769 YLDNJXDTANOQKY-UHFFFAOYSA-N 476.256 5.158 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)Nc1ccc(F)cc1 33000577 NWXGIYPZPGVQEP-UHFFFAOYSA-N 495.645 6.321 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2s1)NCc1ccccc1 33018914 QMYKBSKANNZDNV-UHFFFAOYSA-N 492.582 5.078 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4ccc(C(C)C)cc4)nc23)cc1 33022359 NJQQMONVRKQOFR-UHFFFAOYSA-N 463.628 5.825 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Br)ccc2Cl)cc1 33785094 JDWABLXVQVJDHU-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C/c1ccc(OCc2ccccc2Cl)cc1 35645192 VUKJBVLKTNSTRP-FYJGNVAPSA-N 499.817 6.573 0 40 JKAB CCOc1ccc(C2=NN3[C@H](c4ccc(SC)cc4)Oc4c(OCC)cccc4[C@H]3C2)cc1 36352241 QIVYFRQHMUNRRE-SQHAQQRYSA-N 460.599 6.448 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1 57315705 ZGKBEQRMLOGGGO-JLHYYAGUSA-N 485.531 6.092 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Br)cc3)cc2s1)c1ccc(O)cc1 59417594 BUNMDGGLTFKBKT-UHFFFAOYSA-N 499.411 5.992 0 40 JKAB O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 59474758 SEWZFPKRGCWZKE-UHFFFAOYSA-N 471.390 6.696 0 40 JKAB CC[C@H](Sc1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1)C(=O)Nc1cccc(OC)c1 67335226 VAUXFSKLGWFWNK-NRFANRHFSA-N 495.626 5.033 0 40 JKAB Cc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)[C@H](c4ccccc4C)C3)c(=O)[nH]c3ccccc23)cc1 72314728 BUGWAQMZAYMXFD-VWLOTQADSA-N 493.563 5.354 0 40 JKAB COC(=O)c1ccc(COc2ccc(/C=C(/CC(=O)O)c3nc4ccccc4s3)cc2)cc1 82067497 QZHWFJAFLDPYJN-ZHZULCJRSA-N 459.523 5.677 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 84460251 JORKNXLKZARUNW-MHZLTWQESA-N 478.600 5.025 0 40 JKAB COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114820 PHZJOEYAYQOVOI-HXUWFJFHSA-N 474.509 5.353 0 40 JKAB biogenic COc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)N(Cc2ccccc2)CCN1Cc1ccccc1 96300008 RNVIYDSWTFJSOQ-UHFFFAOYSA-N 479.624 5.408 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c(Cl)cc12 100763630 YLZWHYPNGMBLPI-CALCHBBNSA-N 492.012 6.026 0 40 JKAB O=C(CSC1=NC2=C(CCC/C2=C\c2ccccc2)[C@@H](c2ccccc2)N1)Nc1ccccc1 102901895 JGFDZTQPOZKIBO-RCUDSALRSA-N 465.622 6.580 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 104719929 UXZGPJDZQNRTRO-JOCHJYFZSA-N 479.650 5.081 0 40 JKAB Cc1c(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccccc1 214138538 JCMLIFXZCYCLGM-MFKUBSTISA-N 472.997 6.888 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1Br)[C@@H](C)C(=O)NC(C)(C)C 222699891 BWLORFAUXLHKAS-INIZCTEOSA-N 495.845 5.122 0 40 JKAB CCC1(CC)C[C@H](NC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1 222901449 GLYLQFSSUNJYGQ-UTKZUKDTSA-N 479.042 5.002 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 223017282 UMFUJQHRUBWFFD-GOSISDBHSA-N 477.476 6.381 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 223021751 ZYDSSMHIPAEKAF-AWEZNQCLSA-N 471.812 5.358 0 40 JKAB CCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223050673 HZVVOSXWANVEGF-DEOSSOPVSA-N 469.412 5.660 0 40 JKAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1)c1ccc2c(c1)CCCC2 223068379 VSPCVMMQRUJGHM-VWLOTQADSA-N 462.615 5.556 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 223133170 KSJUNWUDQMWGOZ-SANMLTNESA-N 495.088 5.658 0 40 JKAB Cc1ccccc1[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1)c1ccccc1 223357019 YWIGHTKDOSNIKZ-RQARHRADSA-N 452.579 5.733 0 40 JKAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223363940 SJQSNOYZMAEPSB-MHZLTWQESA-N 463.021 5.815 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 223577122 YZYQLGFAAYEMRV-OAQYLSRUSA-N 499.479 6.088 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 223582736 IFSPJJYKUSRYFR-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 223647047 XQTLXQYHNSARFI-WXVAWEFUSA-N 493.047 5.582 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)NCCOc2ccccc2C(C)(C)C)cc1)S(C)(=O)=O 223685665 DEPFFYUUSBTYHU-UHFFFAOYSA-N 494.657 5.068 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223776090 RFTSVAPMUXAUKJ-RPWUZVMVSA-N 471.538 5.226 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 223963131 LDKCVJMHCFVGQH-SFHVURJKSA-N 477.432 5.465 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224009367 SVMKFRZRKMIYBW-DQEYMECFSA-N 487.606 6.040 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 224050332 WLEPKPBWWYDZBA-AREMUKBSSA-N 463.021 5.357 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(F)cccc1Cl 224154078 WDWMWTCCFZJYJD-AREMUKBSSA-N 481.011 5.496 0 40 JKAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1SCc1ccc(Cl)cc1 224188220 PIVUFEXHDYPBIP-SFHVURJKSA-N 452.019 6.917 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 224190829 FTKIWJOGTVTYJZ-MHZLTWQESA-N 477.048 5.666 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 224198696 FAUWWLUSRQKEAX-AREMUKBSSA-N 463.021 5.357 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 224245257 MCKYNDMIYZMANF-QGZVFWFLSA-N 467.462 5.416 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 224315540 SXEWASPZJNQWQS-OAHLLOKOSA-N 471.812 5.215 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 224351337 GMRDUCXHPXPEKK-CLJLJLNGSA-N 474.029 7.043 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224473654 GXTLAXZABCHJPA-ZEQRLZLVSA-N 460.990 5.711 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 224575806 XUMPGKQCDJJWIY-DNQXCXABSA-N 494.542 6.077 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224644535 PHLQAMDZKIGCIM-SFHVURJKSA-N 475.054 5.058 0 40 JKAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 224645883 TYBXGIICTVKOBM-PMERELPUSA-N 499.680 5.377 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1CSc1ccc(C)cc1 224668278 CRVROIMOBAZELL-UHFFFAOYSA-N 493.581 5.512 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)cc1 224677316 FHUOXTGRIRDPEI-SFHVURJKSA-N 477.468 5.182 0 40 JKAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1)S(C)(=O)=O 224771324 LYGLATBLTBKUFH-UHFFFAOYSA-N 465.059 5.559 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224786486 GZCFIYCDMNVRBO-NDEPHWFRSA-N 486.656 5.464 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 224813849 SGPBYFQGUHRWKX-UHFFFAOYSA-N 485.049 5.361 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Cl)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224822742 DEMCOQNFDDGCDH-UHFFFAOYSA-N 472.994 5.120 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1cc(Cl)ccc1Oc1ccccc1 224892172 RAFIWICPMNNDJP-UHFFFAOYSA-N 453.325 7.012 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 224902662 BECIEXOKASULIT-RUZDIDTESA-N 499.438 5.537 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccccc2-c2ccccc2)S(C)(=O)=O)cc1 224903950 IWZYOWNLMVUWJM-UHFFFAOYSA-N 492.685 6.264 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1C 224908741 JSOKQPLWMKOPLC-UIOOFZCWSA-N 456.590 6.114 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)c2cccc(Cl)c2)cc1 224944334 MNUGDPOGYCTFHF-UHFFFAOYSA-N 498.048 5.473 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225005602 VEXUXUJAFJVUOL-XMMPIXPASA-N 473.082 5.830 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225121232 YBSBNRNBMVRTNA-GDLZYMKVSA-N 484.640 5.245 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)cc1C 225173195 JYEKKULZQHHLDI-SXOMAYOGSA-N 481.625 5.706 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 225190150 MBLAEOFPFMWQDQ-DEOSSOPVSA-N 456.627 5.564 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 225211289 AEXARTNIUYTINI-IAGOWNOFSA-N 451.007 5.044 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 225609167 QKSRQWXYVOBHTL-KRWDZBQOSA-N 465.421 5.438 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 225668123 FICXRRCKPUXGAJ-QVKFZJNVSA-N 485.839 5.748 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225744575 FFOHAZQVQKBYGL-DFBJGRDBSA-N 491.503 6.772 0 40 JKAB COc1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225989601 QSWYGIPXCJXXNI-UHFFFAOYSA-N 471.646 5.193 0 40 JKAB Cc1cc(N)cc(Br)c1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 227145804 BVVWYJJKUNUOKT-QPJJXVBHSA-N 466.162 6.558 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]12 245380327 WKMUWXCRFRIOCB-QKENHZOPSA-N 477.560 5.411 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2CCC[C@@H](c3nccnc3Oc3ccccc3)C2)cn1 257265056 LXCWUUXBPIXPOH-HXUWFJFHSA-N 467.529 5.179 0 40 JKAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCCN(C(=O)c4cccc(F)c4C(=O)O)[C@H]3C[C@@H]21 257267627 MICVAFPWGMVEQH-JXYHXMIBSA-N 473.928 5.099 0 40 JKAB Cc1ccccc1CCN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)C)cc1)O2 257316022 VDUDNENLPCZQTH-HKBQPEDESA-N 485.624 5.824 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(Cl)c(O)c(I)c3)N21 260777743 QPYSRKPVSHEWSD-LYRGGWFBSA-N 485.778 5.025 0 40 JKAB CCn1c(-c2ccc(Cl)c(Cl)c2)c(C)s/c1=N\C(=O)c1ccccc1Br 408561908 LMTUXBSWVYTYJI-NMWGTECJSA-N 470.219 6.355 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(Cl)cc2Cl)n(CC)c1-c1ccc(Br)cc1 408562254 OKRLCETVZLOKGN-DAFNUICNSA-N 498.273 6.999 0 40 JKAB Cc1cccc(C)c1NC(=O)C(=O)Nn1c(C(=O)Nc2c(C)cccc2C)cc2cc(Cl)ccc21 408583098 YVAZCQDEHRQCCV-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCCC3)cc2)cc1Cl 408586201 ARAVACURLNAOBB-UHFFFAOYSA-N 465.015 5.057 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)ccc21 408608764 SERASBNGWZOPQM-SANMLTNESA-N 497.620 5.343 0 40 JKAB CCc1nc(S/C(=C\c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)O)n[nH]1 408631841 MDCKOSDJODYHAW-YVLHZVERSA-N 450.347 5.471 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)c1cccs1 408636778 CDKIBQJIASDGRN-IBGZPJMESA-N 471.534 5.473 0 40 JKAB CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)CC1=O 408643336 PEYIANBBIOVKRE-QFIPXVFZSA-N 456.586 6.465 0 40 JKAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)c3ccccc3C2=O)cc1C 408653930 QDGSFWFCWLALMA-UHFFFAOYSA-N 481.335 5.147 0 40 JKAB Cc1ccc(-n2nc(C(=O)NC3CCCCC3)nc2-c2ccc(Br)cc2)c(C)c1 408692244 IIMGEZDLUXRZCJ-UHFFFAOYSA-N 453.384 5.376 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2ccc(C)cc2C)cc1 408695879 UNAZAYBQRHXXFZ-UHFFFAOYSA-N 474.564 6.904 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(Cl)cc2)cc1 408696907 GAKZIIWVXHDKIB-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB Cc1cccc(C)c1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408697896 MJOFYYBYBDIYPQ-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)o2)cc1 409016770 ROTGINYUVMJUIX-UHFFFAOYSA-N 490.423 5.364 0 40 JKAB CCOC(=O)c1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)NCc2ccccc2)c1C 409122269 ZWEPVLOXOHLDPV-UHFFFAOYSA-N 480.630 5.318 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C)cc1 409144683 ZUBFOOGWXACHTO-XMMPIXPASA-N 482.001 6.043 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409167435 KXFWTYJSKMZQNO-LZYBPNLTSA-N 455.725 5.147 0 40 JKAB Cc1ccccc1OCc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=S)o1 409172792 FPPADDYOZUPZSE-UHFFFAOYSA-N 457.861 5.404 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O)c1ccc(Br)cc1 409225648 QMRSPDUYZIIVLV-OVCLIPMQSA-N 471.159 5.675 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O)c1ccc(Br)cc1 409227965 YEKKNSZPLWZHPJ-CXUHLZMHSA-N 481.165 5.131 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(C)c4C)C3=O)o2)cc1 409356510 HFFCPTOMYVKBAD-YDZHTSKRSA-N 474.538 5.441 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 409383845 KMPCHRGZVBJWMW-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB CCc1cc(O)nc(-c2cccc(NC(=O)c3ccc4c(c3)C(=O)N(c3cc(C)ccc3C)C4=O)c2)n1 500340869 DQUUTVWUQKBMDA-UHFFFAOYSA-N 492.535 5.081 0 40 JKAB O=C(CC1c2ccccc2Oc2ccccc21)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)O2 1848355958 YIHVMZPGUHOBKL-LJAQVGFWSA-N 468.553 5.722 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1 686615 WWSGPWUACLLTGM-INIZCTEOSA-N 479.631 5.372 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(OCc2ccccc2)cc1 724989 FKLBKGHQLFJFFM-UHFFFAOYSA-N 481.552 5.073 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3c(C)cccc3C)nnc2-c2ccc(O)cc2)cc1 882753 ZESRCHTVRZMARS-SFHVURJKSA-N 474.586 5.385 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)n2)cc1 951162 ATYIESMUSMLLAP-UHFFFAOYSA-N 469.522 5.262 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(COc2ccccc2Br)o1 999784 UPJVOIQHRWEUGJ-UHFFFAOYSA-N 498.114 5.478 0 40 JKAB Cc1nc(SCC(=O)Nc2ccccc2Br)c2c3c(sc2n1)C[C@@H](C)CC3 1326141 JNMIPNIZDAYLJS-NSHDSACASA-N 462.438 5.618 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C 1340078 FDDUQYVJUYMMHP-UHFFFAOYSA-N 485.038 5.243 0 40 JKAB C[C@@H]1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1c(F)cccc1F 1385991 LEJHYENARDHRCF-CYBMUJFWSA-N 461.295 5.854 0 40 JKAB CC(=O)N1c2ccccc2CCc2ccc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc21 1426213 YEQJCXPLCJUYSI-UHFFFAOYSA-N 474.626 6.318 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 1785716 NETLFHCDJWUTCD-UHFFFAOYSA-N 480.351 5.066 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@@H](C)C2 2084790 LMUBCVDFMPFYKI-CHWSQXEVSA-N 470.418 6.151 0 40 JKAB CCOc1ccc(C2=Cc3cc(OC)c(OC)cc3/C(=C/c3cccc4ccccc34)O2)cc1 2115036 FCGTUZHDHYJTRC-NTFVMDSBSA-N 450.534 7.282 0 40 JKAB biogenic O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)C(c1ccccc1)c1ccccc1 2145300 VCZAVHYAXJSHAJ-UHFFFAOYSA-N 450.007 5.585 0 40 JKAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2161072 FZXMNAXWJYLUDJ-UHFFFAOYSA-N 463.765 5.999 0 40 JKAB CC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)c2CO1 2245325 CJSIYDWWPWQQNX-UHFFFAOYSA-N 473.520 5.745 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccccc2F)cc1OC 2317718 QJLWEUDNKSZJOZ-UHFFFAOYSA-N 476.504 5.251 0 40 JKAB Cc1ccc(-n2c(SCc3c(F)cccc3F)nc3sc4c(c3c2=O)CCCC4)cc1 2388919 OCUXQBRLNAOPLN-UHFFFAOYSA-N 454.567 6.205 0 40 JKAB Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccc(C)cc2)[C@H]3c2ccco2)cc1 2423953 XZUYHGLALLICMG-MUUNZHRXSA-N 498.590 7.186 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1Cc1ccco1 2424925 IQHNJOZTKAZLNB-IBGZPJMESA-N 470.706 5.547 0 40 JKAB Cc1cc(C)n2c(S[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3)nnc2n1 2621214 BPFNJHNFXGZHEM-GOSISDBHSA-N 457.481 5.232 0 40 JKAB CSc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 2626791 YXTWYPAGHCTFNH-UHFFFAOYSA-N 468.003 5.492 0 40 JKAB Cc1ccc(CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 2628495 LUSIIOCYLYBFFI-UHFFFAOYSA-N 489.641 5.114 0 40 JKAB CCOc1ccc(-c2nnc3c4cc(OCC)ccc4n(Cc4ccc(OC)cc4)cc2-3)cc1 2690342 ZILFUDKWZMGRDJ-UHFFFAOYSA-N 453.542 6.057 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1 2713437 OKHDAIKEYQZXAD-UHFFFAOYSA-N 455.539 5.480 0 40 JKAB aggregator CC[C@@H](C)c1ccccc1NC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Br)cc12 2758551 FDUCYTQXEBXJLW-GOSISDBHSA-N 473.414 7.739 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)NCc3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc1 2768026 NUPAIFAWJLGZDH-UHFFFAOYSA-N 479.407 7.318 0 40 JKAB CC[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)N[C@@H](C)c1ccccc1 2768665 XUQLKXIJXYXSHS-RXFWQSSRSA-N 453.611 6.559 0 40 JKAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4c5ccc(F)cc5CC[C@H]4C)c3n2)cc1 2770249 QSYPATIWUJPGFH-CQSZACIVSA-N 466.463 5.463 0 40 JKAB Cc1cc(C)nc(NC(=O)c2sc3c(Br)ccc(OC(F)F)c3c2Cl)n1 2790292 GDACJSZBGMVDDF-UHFFFAOYSA-N 462.703 5.578 0 40 JKAB COc1cc(Nc2nc(SCC(=O)c3ccc(Cl)cc3)nc3ccccc23)cc(OC)c1OC 2948893 GKQVWUIYMPAASS-UHFFFAOYSA-N 495.988 6.028 0 40 JKAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccc(Br)cc2)CCCC1 3093169 RJCAWQJILNNDPA-UHFFFAOYSA-N 495.417 6.253 0 40 JKAB O=P1(N(Cc2ccccc2)Cc2ccccc2)C=C(c2ccccc2)SC(c2ccccc2)=C1 3174564 DNEVWEQEQBGNLC-UHFFFAOYSA-N 479.585 8.711 0 40 JKAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccc(Br)cc1 3349780 BZWRMFMNYOLLAM-UHFFFAOYSA-N 451.276 5.053 0 40 JKAB CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1 3407060 BIILVMJTVIIULD-UHFFFAOYSA-N 493.079 5.068 0 40 JKAB Cc1noc(C)c1CSc1nc2ccc(Br)cc2c(=O)n1[C@H](C)c1ccccc1 3425046 COIXWQUGLUJXKB-CQSZACIVSA-N 470.392 5.665 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)Nc1cc(Cl)ccc1Cl 3535643 JSNWBMIKTGHYHR-UKRRQHHQSA-N 478.401 5.002 0 40 JKAB CCOc1ccc(NC(=O)CSc2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1 3581848 VJLCSUAGUCNRBU-UHFFFAOYSA-N 450.991 6.473 0 40 JKAB CCCOc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1OCC 3628490 ARRIAIYRWXMDDR-RUZDIDTESA-N 452.576 5.189 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@@H]4C)c(Cl)c3n2)cc1OC 4181772 WTTMMWFDKDMRFA-STQMWFEESA-N 496.917 5.489 0 40 JKAB CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]13 4410161 XFIWQQAILDPLJC-GNSBNEHLSA-N 475.629 5.702 0 40 JKAB CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 6192984 LNJRDDVRRNPDQW-UHFFFAOYSA-N 487.069 5.121 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)Nc2ccccc2OC)cc1 8400322 QEAKVAAQOYGZRC-BWAHOGKJSA-N 452.510 5.267 0 40 JKAB COc1cc2c(cc1OC)C(/C=C1\SC(C(=O)c3ccccc3)=NN1c1ccc(C)cc1)=NCC2 8438082 MDIIUYYLFREESR-ONUIUJJFSA-N 483.593 5.649 0 40 JKAB COc1cccc(CN2C(=O)[C@]3(SCC(=O)N3c3ccc(C)c(Cl)c3)c3ccccc32)c1 8594961 XSCHHXBKOBQDLT-RUZDIDTESA-N 464.974 5.137 0 40 JKAB aggregator CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(C(C)C)cc2)cc1 8595432 KEFIZCPJCNWBHF-RUZDIDTESA-N 471.582 6.188 0 40 JKAB aggregator CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@]5(C[C@]4(C)[C@@H]3CC[C@@]21C)Nc1ccccc1S5 8615748 MNGCIVGVBXHUSG-SIJRQXRHSA-N 479.818 9.632 0 40 JKAB CCCCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 8717804 GHRBEWODULPMHF-INIZCTEOSA-N 496.913 5.236 0 40 JKAB Clc1ccc(SCc2cc(Sc3ccc(Cl)cc3)nc(-c3ccccn3)n2)cc1 8733588 GXSCHNAMNPNXRG-UHFFFAOYSA-N 456.423 7.289 0 40 JKAB C[C@H]1C[C@H](C)CN(C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)C1 8754268 KZNBPVRNIXGECF-MPGHIAIKSA-N 494.271 5.658 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc(Cl)cc2)on1 8830932 UAXBWQIJTNRSCB-UHFFFAOYSA-N 466.946 6.461 0 40 JKAB Nc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 8836588 VPPFHOYJGHLSEO-UHFFFAOYSA-N 462.431 5.532 0 40 JKAB CCCn1c(SCc2c(Cl)cccc2Cl)nc(-c2ccccc2)c1-c1ccccc1 8857056 PVOHYKGKYWQROB-UHFFFAOYSA-N 453.438 8.226 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](CC)Oc2ccc(F)cc2)cc1OCCC 8867883 NVTXWTSLCGYFGU-LJQANCHMSA-N 457.502 5.249 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3Cc3ccc(Cl)cc3Cl)CC2=O)cc1 8871417 SBVVBGNQDIVLJH-QGZVFWFLSA-N 466.368 5.921 0 40 JKAB COc1ccc([C@H](CN2C(=O)[C@H](C)S[C@@H]2c2ccc(Br)s2)N2CCCC2)cc1 8881275 XEJIPRBVPNAAKE-XXHMAFKTSA-N 481.481 5.319 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc(-c2cccc(Cl)c2Cl)o1 8899968 YUJBDWDQZVNLJY-UHFFFAOYSA-N 499.353 8.467 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3O)oc2c1 9064862 YBZISYOLJQXPNP-VZUCSPMQSA-N 463.946 5.689 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1C 9064969 DDUSHEKILDRUTE-UHFFFAOYSA-N 463.584 5.416 0 40 JKAB CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OC)c(CSc2nc3ccccc3s2)c1 9076552 OXPHJNIVNRMVPB-DEOSSOPVSA-N 475.639 6.574 0 40 JKAB O=C(N[C@@H]1CCSc2ccc(Cl)cc21)C1CCN(C(=O)c2ccc(Br)cc2)CC1 9112175 NRFLQDBTRBYBLL-LJQANCHMSA-N 493.854 5.308 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccccc3C)no2)cc1 9184994 XCGJVUGVLZBJNL-UHFFFAOYSA-N 453.571 5.817 0 40 JKAB Clc1ccc(CSc2nnc(-c3ccc(I)cc3)o2)c(Cl)c1 9200217 FLZJENIDSDDVNE-UHFFFAOYSA-N 463.127 5.940 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1c(F)cccc1Cl 9232648 INYBENCRAWRITB-LPYMAVHISA-N 453.922 6.295 0 40 JKAB COc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)c1ccc(Br)cc1 9250148 LXHPNLWADUBOBC-UHFFFAOYSA-N 485.403 5.697 0 40 JKAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3cccc4ccccc34)scc12 9381511 CATXWSJWHIPOFY-UHFFFAOYSA-N 487.512 5.169 0 40 JKAB COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1OC(=O)c1ccc(Cl)cc1 9410285 UOYSPBUONRQNKW-UHFFFAOYSA-N 464.901 5.967 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(OCc3ccccc3)c2)no1 9449473 HTFWYVLXLXNHPI-RUZDIDTESA-N 498.922 6.072 0 40 JKAB CCc1ccccc1Nc1nc(Nc2ccccc2CC)nc(SC(=S)N2CCC(C)CC2)n1 9452852 RGQFBYSJKXIEMZ-UHFFFAOYSA-N 492.718 6.593 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccc(F)cc5c(=O)c4[C@@H]3c3cccc(O)c3)sc2c1 9488223 XBVVTPQEUICEPA-QFIPXVFZSA-N 488.496 5.396 0 40 JKAB CCC(=O)N(c1nnc(SCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)s1)C1CC1 9815939 VOMDRESKOXCMLX-UHFFFAOYSA-N 462.600 5.567 0 40 JKAB COc1ccc([C@H](NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)c2ccccc2)cc1 9817955 YIKBJOFIHBUJTA-HSZRJFAPSA-N 476.627 5.348 0 40 JKAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2nc(-c3ccc(CNC(C)=O)s3)cs2)CC1=O 9821989 LSHDYRQVLZWWHV-RDJZCZTQSA-N 496.658 5.013 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OCc4ccccc4Cl)cc2)N3)C1 10059365 OBTRKLYMASDANK-UUOWRZLLSA-N 481.061 7.560 0 40 JKAB Cc1ccc2nc(N(Cc3ccncc3)C(=O)c3cccc(S(=O)(=O)C(C)C)c3)sc2c1 10254392 KLBMVOVLSKBSIU-UHFFFAOYSA-N 465.600 5.029 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1 10314540 QQPNGSFXBRDTGA-UHFFFAOYSA-N 463.603 5.034 0 40 JKAB CN(C)CCCN(C(=O)c1ccc2ncsc2c1)c1nc2ccc(Br)cc2s1 12140958 GTTOPLMOTJHONF-UHFFFAOYSA-N 475.437 5.267 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)c2ccccc12)Nc1ccc(Cl)cc1Cl 12176754 BPCAGEPYNFBBEZ-UHFFFAOYSA-N 474.800 6.988 0 40 JKAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1OCC 12412142 KUWOHUAQKUGYSH-MUUNZHRXSA-N 496.611 6.378 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)/C=C\c4ccccc4)cc3s2)cc1 12413378 RCELFHFOGRKQEV-GDNBJRDFSA-N 473.623 6.241 0 40 JKAB COc1ccc(CC(=O)Nc2ccccc2-c2nnc(-c3ccc(Cl)c(Cl)c3)o2)cc1 12420670 XRBMLEYEVILHEN-UHFFFAOYSA-N 454.313 5.900 0 40 JKAB C[C@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1C)c1nc2ccccc2n1C(F)F 12525498 SRFGIAWTRYVHBW-NSHDSACASA-N 474.583 6.322 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nc(Nc2ccccc2)c2ccccc2n1 12532679 VRLVHJLHSWAQNH-UHFFFAOYSA-N 473.558 5.071 0 40 JKAB CC(=O)Nc1ccc(-n2cc(-c3ccccc3)nc2SCC(=O)N(c2ccccc2)C(C)C)cc1 12574635 KBTPNPZYWHTNGK-UHFFFAOYSA-N 484.625 6.031 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3c(-c4ccccc4)noc3C)ccc2Cl)c(C)c1 12584598 KAKUNTKCZAVRRW-UHFFFAOYSA-N 495.988 5.973 0 40 JKAB CCCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1)C1=CCCCC1 12609331 SJRHUHGNBMQRPH-UHFFFAOYSA-N 463.607 5.127 0 40 JKAB C[C@H]1CCc2c(sc3nc(C45CC6CC(CC(C6)C4)C5)nc(SCC(=O)N4CCCCC4)c23)C1 12636468 FBRPOCWECIMVNA-BBXRDKHSSA-N 495.758 6.389 0 40 JKAB Cc1ccc(C)c(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC(C)(C)C)c2ccncc2)c1 12645568 KHHCZLSKMWXPEL-NRFANRHFSA-N 450.608 5.075 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1ccc(Cl)cc1 12655521 YKBQGZIXSCPJKY-UHFFFAOYSA-N 494.995 6.511 0 40 JKAB COc1ccccc1-c1nnc(SC[C@H](O)COc2cccc(C)c2)n1CCc1ccccc1 12874831 LIBAXISMCFZCMB-JOCHJYFZSA-N 475.614 5.037 0 40 JKAB CCCC[C@H](CC)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 12877572 YACNQIPSKSZAOX-CVDCTZTESA-N 496.648 5.491 0 40 JKAB biogenic COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2Cl)c1 13025840 QJVVNRHIPKZWDN-HSZRJFAPSA-N 452.938 5.389 0 40 JKAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N(C1CCCCC1)C1CCCCC1 13063301 GBSHUQVKWJPMIX-PMERELPUSA-N 487.644 5.170 0 40 JKAB CCCCCCc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4C)o3)n2)cc1 13147537 XKSXTYRTRXQOLX-UHFFFAOYSA-N 492.670 7.022 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(NC(=O)c2ccccc2F)cc1 13370522 GKSUTOVLOOJPSQ-UHFFFAOYSA-N 451.457 6.139 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498075 VLWNRMPZLFVNRE-AREMUKBSSA-N 480.605 5.267 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C)c(F)c2)c1 13502259 OYJWBQUMOMHPMX-AREMUKBSSA-N 475.564 5.375 0 40 JKAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(CC)c2cc1Cl 13555792 VDTBBXZQMMVDRR-FQEVSTJZSA-N 471.937 5.399 0 40 JKAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc(C(C)(C)C)cc1 13669665 BWNMAOLUZUYESE-KRWDZBQOSA-N 463.043 5.303 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3cccc(C)c3)ccc2Cl)cc1 14154082 VRBMDJNUCFALOI-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)cc3O)oc2c1 14270161 DOZTZXOVXQJISI-UHFFFAOYSA-N 451.935 5.218 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 14279400 BJXOQMCMLOPHHG-UHFFFAOYSA-N 484.383 5.217 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1 14279473 ZBHZTLIMWQHOQD-UHFFFAOYSA-N 498.048 5.505 0 40 JKAB COc1ccc(N2C(=O)CS[C@]23C(=O)N2c4c(cccc43)[C@@](C)(c3ccccc3)CC2(C)C)cc1 14671850 ACPYHQQOHWOFOU-FQLXRVMXSA-N 484.621 5.463 0 40 JKAB COc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccc(C)cc2)cc1 15860672 LXYAFNNLGJPFBE-UHFFFAOYSA-N 491.613 6.629 0 40 JKAB COc1ccc(Cn2c(-c3cc4ccccc4o3)cs/c2=N\c2ccc(SC(F)F)cc2)cc1 15913588 HVOBNTHARQXELN-WCTVFOPTSA-N 494.588 7.567 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccccc1Cl 15947477 MEZHPBVGMRHYNA-XMHCIUCPSA-N 482.989 6.183 0 40 JKAB Cc1cc2sc(NC(=S)NC(=O)COc3ccc(C4CCCCC4)cc3)nc2cc1Cl 16284247 DZLWBTIQFJRLRR-UHFFFAOYSA-N 474.051 6.198 0 40 JKAB COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(F)cc1Cl 16576183 ACDZVIADTLJTGI-KMOWTAILSA-N 458.017 6.761 0 40 JKAB C[C@H](CCCNC(=S)Nc1ccc(Cl)cc1)CNC(=S)Nc1ccc(Cl)cc1 16576288 SDZNIJHKUDQZKK-CQSZACIVSA-N 455.480 5.683 0 40 JKAB CCCCOc1ccc([C@H](CC(=O)c2ccc(Cl)cc2)Nc2ccc(Br)cc2)cc1 16639245 LBQHQPHDSSZXAI-DEOSSOPVSA-N 486.837 7.708 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccc(Cl)cc2)c1 16789118 XKTNQRUBICHEEC-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2)oc1NCc1ccc2c(c1)OCO2 16806378 XJEQWUQOYLBLQJ-UHFFFAOYSA-N 464.842 5.227 0 40 JKAB COc1ccccc1-c1nn(CC(=O)Nc2cccc(Cl)c2Cl)c(=S)n1-n1cccc1 16807174 MHRXAGYDDUKIPR-UHFFFAOYSA-N 474.373 5.148 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 16936964 AVLNFTUVECYUBQ-OAHLLOKOSA-N 483.977 5.209 0 40 JKAB COc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccc(OC(C)C)cc4)oc3C)c2C)cc1Cl 16991734 OBMSBLNABIRFOE-UHFFFAOYSA-N 496.951 5.345 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c(=O)[nH]2)c(C)c1 17143747 GWKYYTRXFZBHIF-UHFFFAOYSA-N 482.656 5.469 0 40 JKAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccccc1Sc1ccccc1 19869088 ALXDOVNRXRVDCX-UHFFFAOYSA-N 490.581 5.791 0 40 JKAB O=C(Oc1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)c1ccco1 20095962 LREFBCUKJGOBNW-UHFFFAOYSA-N 471.079 5.913 0 40 JKAB Cc1ccc(CN(C)C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20108576 DIDKBYZYJQCHGO-UHFFFAOYSA-N 490.547 5.176 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1cc2ccccc2o1 20567902 BVRMRGRZAFXGBI-UHFFFAOYSA-N 461.326 5.793 0 40 JKAB CCc1n[nH]c(SCc2ccc(NC(=O)c3ccc(-c4ccc(F)c(Cl)c4)o3)cc2)n1 20611435 DDZBDFKXWYPGCB-UHFFFAOYSA-N 456.930 5.964 0 40 JKAB Cc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3N=C3N(Cc4ccccc4)c4ccccc4N32)o1 21540742 UCOOUIZKSIFVMA-NDEPHWFRSA-N 471.564 6.699 0 40 JKAB Nc1c(-c2ccccc2)c(CN2CCN(Cc3ccccc3)CC2)nn1-c1ccc(Cl)cc1 22037836 ZLXOOKWHVYPQQO-UHFFFAOYSA-N 458.009 5.093 0 40 JKAB CCOc1ccc(CCNC(=O)c2cccnc2Nc2cccc(Br)c2)cc1OCC 22072028 AQOCCLXTVVBJJY-UHFFFAOYSA-N 484.394 5.358 0 40 JKAB COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)c1 22535894 LBWXIKUTVZBLFZ-UHFFFAOYSA-N 453.976 5.752 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C)c(I)cc3C)o2)cc1Cl 22750077 PMOWOUOYVFDMKT-VQHVLOKHSA-N 491.756 6.782 0 40 JKAB CCOc1cc(CNCCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl 23471922 XVERXBGUYWQKIJ-UHFFFAOYSA-N 476.242 5.385 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2Cl)s1)c1cc(-c2ccccc2)nc2ccccc12 27794463 VYJRMTLSOUYIPU-UHFFFAOYSA-N 489.025 6.951 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)cc1 27824949 YUFZCSJQSRIJDH-UHFFFAOYSA-N 499.224 5.825 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3ccc(C)c(C)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209275 FWFQZSUTWPSOMT-UHFFFAOYSA-N 492.666 6.684 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C)cc3C)ccc2C)c(C)c1 30852719 UFUCCAMAVYMXEE-OAQYLSRUSA-N 450.604 5.521 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1 30943340 GWIDONIBWFTWTL-LJQANCHMSA-N 463.405 5.801 0 40 JKAB O=C(Nc1cccc(NC(=O)c2cccs2)c1)Nc1cccc(NC(=O)c2cccs2)c1 32907659 XXJWOGAUOJQUGM-UHFFFAOYSA-N 462.556 5.958 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)cc(C)c2c1 33087764 UEQJTDHMHXNDDZ-UHFFFAOYSA-N 492.066 5.266 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2Cl)cc1 33573031 DZRIFKAMQOBADM-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 33595596 VPESLNAWCLHPGW-UHFFFAOYSA-N 466.651 5.965 0 40 JKAB O=C(N/C=C/c1cc(Cl)cc(Cl)c1)[C@H](c1csc2ccc(Cl)cc12)P(=O)(O)O 36377891 AAWWTPVQFZNTEM-IDOMTICXSA-N 476.705 5.867 0 40 JKAB Cc1cccc(C)c1NC(=O)Cn1c2ccccc2n2c(=O)cc(-c3cccc(Cl)c3)nc12 40484414 YSAKRBGVRHLSBE-UHFFFAOYSA-N 456.933 5.225 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1)N1CCCCC1 44087646 LHPSTBQBPQLVIU-UHFFFAOYSA-N 490.854 6.060 0 40 JKAB Cc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1cccc(Br)c1 45891012 OWQVPRSABZTYGX-UHFFFAOYSA-N 476.994 5.425 0 40 JKAB Cc1cc(I)ccc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 57313305 MUPKXORCRLGDQF-UHFFFAOYSA-N 474.136 5.158 0 40 JKAB O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317267 VHLXBMPTXDQHRJ-UHFFFAOYSA-N 473.253 5.772 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3C)nc3ccsc3c2=O)cc1C 57487721 NNSVTSCDNLKIRM-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB COc1ccc(Cn2c(SCc3cccc(C)c3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 57519940 UZGPOESTHMRSGC-UHFFFAOYSA-N 467.594 6.049 0 40 JKAB CCOc1ccc(OCC)c(-c2csc(NC(=O)c3c(C)oc(C)c3Br)n2)c1 57986148 VDPUENWKOIAGGX-UHFFFAOYSA-N 465.369 5.832 0 40 JKAB CC(C)c1ccccc1OCCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 59471993 VROMQZFGWWPDQP-NDEPHWFRSA-N 474.626 5.393 0 40 JKAB CCCCN1C(=O)CC[C@H](C(=O)NCCc2coc(-c3ccc(C)cc3)n2)[C@@H]1c1ccccc1OC 62592046 LKULKLABFHRENZ-IGKIAQTJSA-N 489.616 5.097 0 40 JKAB COc1cc(OC)cc(-n2c(SCc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 67258658 OKFRQSADWPYFEP-UHFFFAOYSA-N 472.488 5.714 0 40 JKAB CCN(CC)C(=O)Cn1ccc2cc(NC(=O)c3ccc(OC4CCCC4)c(OC)c3)ccc21 72278444 MTYBXBRXYOTANW-UHFFFAOYSA-N 463.578 5.092 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc(OC)c2OC)cc1Cl 72332645 XWLBCVNCZIOGEC-HFZDXXHNSA-N 464.949 5.998 0 40 JKAB Cc1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccco3)=NN2C(=O)CN2CCCCC2)c1 89677979 GAZRKTJPWXQEDN-HHHXNRCGSA-N 493.611 5.604 0 40 JKAB CC[C@@H](C)c1ccc([C@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C(C)C)cc1 89942358 FDNDXCBTGPAKGY-WAIKUNEKSA-N 451.032 5.182 0 40 JKAB CN(C)[C@@H]1CCN(C(=O)c2cc(-c3csc(-c4cccc(Cl)c4)n3)n3ccccc23)C1 96154885 ASXRKCYUVXULTE-GOSISDBHSA-N 450.995 5.159 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3cccc(OC)c3)CC2)N=C1c1ccc(C)c(C)c1 96399224 SWVLIGFDFWTUPS-UHFFFAOYSA-N 450.608 5.291 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)c1 101464344 VOLFQKQFFHZKNC-QFWMQHCXSA-N 458.945 5.666 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(SC)cc2)c1 102745168 ZUKVWTLADVZFMC-UPVQGACJSA-N 481.415 6.422 0 40 JKAB O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 103259573 KWEZPXOKVMNOMW-FCZYIYOXSA-N 454.979 5.273 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3CCC(Cc4ccccc4)CC3)cc2)cc1 107842585 WUEWZPZFUYRBDH-UHFFFAOYSA-N 476.642 5.210 0 40 JKAB Cn1ccc2cc(NC(=O)C3(N(Cc4ccco4)C(=O)Cc4ccccc4)CCCCC3)ccc21 108891601 SZYVVBWKXPLHSH-UHFFFAOYSA-N 469.585 5.684 0 40 JKAB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)OC(C)C)C1=O 205777644 VGDJDFPTIVMLSJ-LSHDLFTRSA-N 469.603 5.151 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2Cl)C1=O 214122197 RRNDNCWNYWDQOF-LICLKQGHSA-N 452.757 5.738 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 222552574 LORSPRORCVDVTN-ZBLYBZFDSA-N 460.618 5.503 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1NC(C)=O 222698338 WAZNAOBSYCBERE-UHFFFAOYSA-N 462.980 5.613 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 222739609 ZQRJVHYSKXJGBB-XMMPIXPASA-N 499.438 5.375 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 222976327 HVLBXMWURUSILL-SFTDATJTSA-N 455.425 5.407 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 223119654 CJCIFFAWEKLKAK-SANMLTNESA-N 460.643 5.086 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223282595 XVHOGSSIECNKHN-GOSISDBHSA-N 462.204 5.396 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223329415 UJQIFIHTPAOJQS-CQSZACIVSA-N 490.258 6.176 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 223351226 XEDAGVSJNRDGAY-OAQYLSRUSA-N 465.034 5.434 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1C(C)C 223367562 KDJGEECZDZAHLQ-NRFANRHFSA-N 494.657 5.752 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 223397398 SPRTYKSDTFGSMV-UHFFFAOYSA-N 485.049 5.285 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)c(C)c1 223404332 PGLLWPUWNXWYGX-SVEHJYQDSA-N 486.656 5.545 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 223414340 JIZGRZUPWFYCBZ-YWEHKCAJSA-N 456.630 5.401 0 40 JKAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223435605 RJVXKHGLDDEOEN-HHHXNRCGSA-N 488.971 5.398 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 223493303 YEMCWFBVGHIICI-IBGZPJMESA-N 469.384 5.233 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2cc(C)cc(C)c2)cc1 223554569 RLASELBBNNMBJN-UHFFFAOYSA-N 484.621 5.698 0 40 JKAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223669289 CEVNPZRBOAFPFU-RTWAWAEBSA-N 476.385 5.184 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223673556 LRTDNMZBWZLDJO-OAQYLSRUSA-N 465.421 5.267 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1 223890236 UXCWPLOPLHQROR-MRXNPFEDSA-N 497.886 5.279 0 40 JKAB S=C(NCC1(c2ccccc2)CCCC1)Nc1ncc(Br)cc1Br 223970657 DOYXVKVHGFTEGA-UHFFFAOYSA-N 469.246 5.405 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1 223995376 PUPDVHGTVBWEEN-JWQCQUIFSA-N 453.571 5.008 0 40 JKAB Cc1c(Br)cnc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)c1Cl 223996418 DYYLWMKMSGPKHA-UHFFFAOYSA-N 487.294 6.648 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 224028164 VKSWLPNBPJDCRO-INIZCTEOSA-N 493.412 5.075 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)o1 224184205 HVZWYEXLLYCFFJ-RPWUZVMVSA-N 455.539 5.525 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1COc1ccccc1C(C)(C)C 224512250 IKBIVTAMWFQUPT-UHFFFAOYSA-N 463.574 6.231 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)c1 224540356 OPZDWNZKEKUFFG-DNQXCXABSA-N 494.542 6.077 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)cc1 224659789 RXTZYMVEYLOUCV-UHFFFAOYSA-N 494.657 5.031 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1 224666263 PTUGADCHLFSYIS-FQLXRVMXSA-N 494.664 7.276 0 40 JKAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccc(C)cc2)cc1 224722009 CXPXKSBAIWDPGI-FTJBHMTQSA-N 454.599 6.181 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224758007 MVKNNBHFYKFUSH-SFHVURJKSA-N 461.433 5.711 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 224764311 RTQZZPWSFGERGA-SANMLTNESA-N 478.633 5.224 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)c1 224851202 RNUMQSHOFKNVPM-DQEYMECFSA-N 492.000 6.189 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 224875896 LBSMOZUAOMVTOP-QFIPXVFZSA-N 465.421 5.260 0 40 JKAB COc1ccc(CN(C(=O)COc2ccccc2C(C)C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224976941 NCXBRIHKMODLHW-NRFANRHFSA-N 466.622 5.064 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n(-c2cccc(Cl)c2)c1C 225007293 ZNOQXNSBYMZDEE-RPBOFIJWSA-N 465.066 6.366 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 225136627 WAILSPHWXACPAY-SJORKVTESA-N 467.462 5.808 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 225306054 KHANSHIVDCCNOK-OAQYLSRUSA-N 451.394 5.014 0 40 JKAB Cc1nccn1-c1ccccc1CNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225450964 XCLATBXLXTYUHI-UHFFFAOYSA-N 482.653 6.196 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 225633203 ITEPTEZANAIBTQ-INIZCTEOSA-N 453.435 5.418 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 225721174 QYZZUHCMWCDHTK-VFNWGFHPSA-N 485.839 5.748 0 40 JKAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl)c1ccccc1 225803238 FLALEBUULNZCDS-HXUWFJFHSA-N 473.019 5.194 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccc(Oc5ccccc5)cc4)ccc32)cc1 225847063 FKWJWXZMVHUAJG-UHFFFAOYSA-N 484.577 5.791 0 40 JKAB S=C(Nc1ccc(Br)c(Cl)c1)NC1(CCc2ccccc2Cl)CCCC1 225860030 YWRBSCNCCVLZGS-UHFFFAOYSA-N 472.279 6.988 0 40 JKAB C[C@@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225965583 SYLADRBHNSQUCH-HXUWFJFHSA-N 461.635 5.424 0 40 JKAB FC(F)(F)c1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225984315 VKTDTWYHECZDJV-UHFFFAOYSA-N 491.627 6.064 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc3sncc3c2)c(C)c1 226041308 RCIPWSSRYLUALL-UHFFFAOYSA-N 493.654 5.094 0 40 JKAB CC(C)(O)[C@@H]1OC[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)C[C@@H]1O 254094669 YHJGJKRPDMVIKU-OGTVGLPTSA-N 474.726 5.489 0 40 JKAB biogenic,in-vitro CC1(C(=O)N2CCC[C@H](c3nccnc3Oc3ccccc3F)C2)CCN(C2CCCC2)CC1 257213170 CGLJCHVIAYCKKC-FQEVSTJZSA-N 466.601 5.159 0 40 JKAB CCCc1nnsc1C(=O)N1CCC2(CC1)CO[C@@H]1c3cccc(OCC)c3OC(C)(C)[C@H]1C2 257232576 GLLZTRMZTIWHJG-GHTZIAJQSA-N 485.650 5.061 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(Br)ccc2OCC(=O)O)C1 257254479 KDFSHEIWETVFAW-VWPQPMDRSA-N 496.785 5.054 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC(c2cccc(Cc3ccccc3F)n2)CC1 257288010 PSJXXRLWJFXHGU-UHFFFAOYSA-N 468.532 5.414 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3nccs3)C2)ccc1Cl 257302664 SDTUGYKNYNZXAD-MHZLTWQESA-N 498.092 5.815 0 40 JKAB CN1C(=O)CCC[C@]12CN(C(=O)C(C)(c1ccccc1)c1ccccc1)C[C@H]2c1ccc(F)cc1 257305384 SPTVVPKDQQMFEZ-FREGXXQWSA-N 470.588 5.139 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCCC[C@H]4C)cc3)CCCC2)cc1 260816731 OYUGIAVWZQWPBR-JOCHJYFZSA-N 450.623 5.789 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)C(C)C)c2ccc(Oc3ccccc3)cc2)cc1 260888573 BMLHRLPAYBIZAZ-OAQYLSRUSA-N 466.603 5.143 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(F)cc2)cc1Cl 408580012 PNORENJDASTKDS-UHFFFAOYSA-N 499.329 5.357 0 40 JKAB Cc1cccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)c1 408580911 RVMQWGLIIOZJFQ-GOSISDBHSA-N 496.394 5.223 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCCC3)c(Cl)c2)cc1 408584496 QNPCGRDNYSXBLG-UHFFFAOYSA-N 465.015 5.057 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(O)c3ccccc3n2)sc2c1CC[C@@H](C(C)(C)C)C2 408599902 NZEWGVZIDWNQLQ-CQSZACIVSA-N 499.658 5.455 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C1=O 408602429 NNQXRCUQPUFNAT-JMIUGGIZSA-N 477.941 5.294 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1ccc(Cl)c(Cl)c1 408626515 ZEZDFCNBLDNEHA-UHFFFAOYSA-N 489.730 5.066 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccc(Cl)cc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408632678 GUQYKSORPKSUJH-BKUYFWCQSA-N 498.391 6.575 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c(OC)c1 408670313 ZHZJGKOUSSEWQW-DRMXPCRNSA-N 497.588 5.117 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408676384 NMNZFASVZQQEAX-UHFFFAOYSA-N 486.877 6.499 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 408679946 XAUFZPDQOIOSHD-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 408680636 ONYJBZBVOHJKOC-JOCHJYFZSA-N 458.967 5.245 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2cccc(Cl)c2)cc1C 408697284 ILYICPCNQJLUNN-UHFFFAOYSA-N 480.351 5.898 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(Br)cc1OCc1ccccc1 409012613 QXIBLPCWRLAFKO-UDWIEESQSA-N 479.330 5.134 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(Cl)c1OCc1ccc(Br)cc1 409118201 NJTHVVRJLMNHKH-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 409141847 JFNPFCFNHFEBFI-RGVLZGJSSA-N 498.354 5.302 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C1=O 409151121 GQDCNMMVRKWXNJ-VCHYOVAHSA-N 466.342 5.172 0 40 JKAB Cc1ccc(OCc2nn(CC(=O)N3c4ccccc4Sc4ccccc43)c(=S)o2)cc1 409153090 CNOLCZSNEVFSIK-UHFFFAOYSA-N 461.568 5.923 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 409170662 WDUKHCJVJMMGOQ-UYRXBGFRSA-N 489.391 5.303 0 40 JKAB COc1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1OC 409181015 YCCXLTLWYIXYHX-GDLZYMKVSA-N 464.565 6.378 0 40 JKAB COc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(C)c(C)c3)s2)cc1 409198786 KZRAVIHZBWNNJG-UHFFFAOYSA-N 470.594 6.704 0 40 JKAB CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1 409347112 MCLOHTVKCBRTKW-UHFFFAOYSA-N 461.075 6.205 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1 409392159 PQENOQPGHRJUFY-UHFFFAOYSA-N 485.005 5.232 0 40 JKAB O=C(c1ccccc1)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCc2cccnc2)CCCCC1 575443492 BKQUPTZNNMVOAV-UHFFFAOYSA-N 480.612 5.267 0 40 JKAB CCc1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Br)cc3)ncc2C(=O)O)cc1 585266153 SMCMZVGIIHSBDM-QHCPKHFHSA-N 480.406 5.626 0 40 JKAB CC(C)CN(CC(=O)O)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1C1CCCCC1 585267985 STESJFLTACUPDT-UHFFFAOYSA-N 492.664 5.166 0 40 JKAB CC(C)n1c([C@@H]2CCCN2C(=O)C[C@@H](c2ccc(Cl)cc2)n2cccc2)nc2ccccc21 604419511 HGVVCBFMAWNSKC-DQEYMECFSA-N 461.009 6.415 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCCCCCCN(C(C)=O)c4ccccc4C3)nn2C)cc1 643553361 OGDQDJLCJMFOQD-UHFFFAOYSA-N 474.605 5.055 0 40 JKAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)CCC2CCCCC2)Cc2ccccc21 643579952 NFPOCSFHVDUQEG-UHFFFAOYSA-N 490.692 5.420 0 40 JKAB Cc1ccccc1CC(=O)N1CCCCCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643584342 NEAHOLGVNMSZNX-IAPPQJPRSA-N 476.661 5.792 0 40 JKAB CN1CCCCCCCN(C(=O)CCc2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584626 QQHMQIDGLITFAO-IAPPQJPRSA-N 476.661 5.874 0 40 JKAB O=C(O)c1ccc(-c2cc(C(F)(F)F)c(-c3ccc(C(=O)O)cc3)cc2C(F)(F)F)cc1 2048532757 NCOVSPULOGVTKK-UHFFFAOYSA-N 454.322 6.455 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4cccc(I)c4)ccc3o2)cc1 725967 SVJMTYQYZJVPOE-UHFFFAOYSA-N 454.267 5.660 0 40 JKAB O=C(NCc1ccccc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 866823 BCJOQKZBYLZDQK-SJLPKXTDSA-N 469.294 5.780 0 40 JKAB Cc1ccc2cc([C@H]3CC(c4ccc(Br)cc4)=NN3S(C)(=O)=O)c(Cl)nc2c1 1236996 IOQGCCMEHILNPE-LJQANCHMSA-N 478.799 5.070 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1375560 OXFLCSCCWDLALF-XMMPIXPASA-N 472.637 5.082 0 40 JKAB Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccc(Cl)cc2)o1 1387931 ZYNWMWLQWVVZHI-UHFFFAOYSA-N 462.720 5.845 0 40 JKAB aggregator COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](NC(=O)Oc1ccccc1)CC2 1585916 DDTYQLGFZVIGEK-HXUWFJFHSA-N 493.581 5.237 0 40 JKAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1787496 ZOOYBHCMNNPGPQ-UHFFFAOYSA-N 487.939 5.574 0 40 JKAB COC(=O)c1c(NC(=O)COc2cc(C)ccc2C(C)C)sc2c1CC[C@@H](C(C)(C)C)C2 1944548 BVYPSTYLBQEPSS-QGZVFWFLSA-N 457.636 6.135 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(Oc3ccccc3)cc2)sc2c1CCCC2 2083265 JVWHJAWKYZJFOB-UHFFFAOYSA-N 451.544 5.613 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(c2ccc(C(F)(F)F)cc2)C4)cc1 2121244 XGHQWQVMECJPPI-UHFFFAOYSA-N 453.416 5.844 0 40 JKAB biogenic CCOc1ccccc1-c1nc(C(=O)NCCc2ccc(OC)cc2)cc2c1[nH]c1ccccc12 2123617 OUTFCXOMJVONPQ-UHFFFAOYSA-N 465.553 5.763 0 40 JKAB biogenic Cc1ccc(-n2nc(C)c(=O)c(-c3ccc(Cl)cc3)c2NC(=O)c2ccccc2Cl)cc1 2206028 OAJDFXYRAOVSDX-UHFFFAOYSA-N 464.352 6.075 0 40 JKAB CCOc1cccc(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 2232725 MSWHJTMJJGBBLC-UHFFFAOYSA-N 477.004 6.755 0 40 JKAB Cc1cc(C)c2oc(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)cc(=O)c2c1 2349699 KLILCEHUZOKNNP-UHFFFAOYSA-N 486.593 5.185 0 40 JKAB COc1ccc(Cn2cc3c(-c4ccc(C)c(C)c4)nnc-3c3cc(OC)c(OC)cc32)cc1 2691969 OGDWAJQFMMKSDA-UHFFFAOYSA-N 453.542 5.894 0 40 JKAB COc1ccc(S(=O)(=O)c2c(Nc3ccc(C)cc3C)sc(C(=O)c3ccccc3)c2N)cc1 2699227 LUNCNTMPXXEJKU-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1sc2cc(C)ccc2c1Cl 2752979 SPZMGJDKUOXKKN-UHFFFAOYSA-N 455.988 6.939 0 40 JKAB COc1ccc(NCC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)cc1 2887756 KPMXAFWTJZEWTJ-UHFFFAOYSA-N 455.889 5.465 0 40 JKAB COc1ccc(Cl)cc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 2974965 GYZCDVFZXRHWKO-UHFFFAOYSA-N 475.379 7.455 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F 3012887 ZKIKCANHBKTUFA-ZFWWWQNUSA-N 478.780 6.061 0 40 JKAB C[C@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 3291536 LUAAVBQSNSAXGN-NDCSFFLDSA-N 453.441 5.664 0 40 JKAB COc1cc(-c2nnc(S[C@@H](C(=O)c3ccc(C)cc3)c3ccc(C)cc3)o2)cc(OC)c1OC 3291831 NAKXNDZHDAELFX-RUZDIDTESA-N 490.581 6.096 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)ccc21 3346107 LGQUCHMVHJSTIJ-UHFFFAOYSA-N 495.535 5.764 0 40 JKAB COc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)ccc1OCc1ccc(Cl)cc1Cl 3361280 PWERKOCWZOULPC-KEBDBYFISA-N 472.299 6.065 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1ccc2c(c1)OCO2 3408266 QQTNVMKHAIJLDS-AWEZNQCLSA-N 470.982 5.562 0 40 JKAB O=C(COc1ccc(NC(=O)c2ccco2)cc1)Nc1ccc(Br)cc1Br 3452734 ANJXMAPWASUFCM-UHFFFAOYSA-N 494.139 5.074 0 40 JKAB O=C1O[C@H](c2ccccc2)N(C(=O)c2ccccc2)[C@@H]1Cc1ccc(OCc2ccccc2)cc1 6005119 PQYKHUFXGSMFST-XRKRLSELSA-N 463.533 5.575 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 6632034 YWCFUKZJVLUGNH-HZPDHXFCSA-N 459.537 6.795 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@H](C(C)(C)C)C3 8432058 ZVCGFQXHBIXKCC-SFHVURJKSA-N 484.731 7.279 0 40 JKAB CCc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 8590345 JOHAYAWDYGUQKN-OAQYLSRUSA-N 488.565 5.274 0 40 JKAB COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccccc4SCC(C)C)sc3n2)c1 8657453 NSQYRROWGDUPMN-UHFFFAOYSA-N 463.628 6.555 0 40 JKAB C[C@@H](OC(=O)[C@@H](C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)C(=O)c1ccccc1 8722590 PWDYWATWTAKUQG-RKDXNWHRSA-N 489.138 5.099 0 40 JKAB Cc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)cc1 8752745 PSSGHIBUBYVSBY-QHCPKHFHSA-N 453.586 5.951 0 40 JKAB Cc1ccc(N2C(=O)N(Cc3ccc(Br)cc3)c3ccccc3S2(=O)=O)cc1F 8757105 VACSODPBZJLFRV-UHFFFAOYSA-N 475.339 5.232 0 40 JKAB COc1ccc2nc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)[nH]c2c1 8758668 YZEMCKARNAWJEN-KRWDZBQOSA-N 454.602 5.165 0 40 JKAB Cc1nc(-c2cccnc2)sc1-c1ccc(SCC(=O)Nc2ccc(Cl)cc2)nn1 8876022 VDQGNHFPANGZFD-UHFFFAOYSA-N 453.980 5.355 0 40 JKAB COc1ccc(NC(=O)[C@H](Sc2nnc(Cc3ccccc3)n2C)c2ccccc2)cc1Cl 8896378 UUHNYWOBZUQNPN-HSZRJFAPSA-N 479.005 5.540 0 40 JKAB CCOc1cc(-c2ccc3c(c2)OCO3)c/c(=N\c2ccc(OC)cc2OC)c2c(C)oc(C)c12 8919442 AXHVNLNIIVSKCO-QUPMIFSKSA-N 473.525 6.094 0 40 JKAB biogenic Cc1cc(C)c(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c1C 8921506 SJSCYJZGWZAJCI-HHHXNRCGSA-N 492.413 5.690 0 40 JKAB O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)n(Cc1ccccc1)c(=O)n2Cc1ccccc1 9038906 GVOUQTBYYOMANQ-UHFFFAOYSA-N 481.527 5.056 0 40 JKAB Cc1ccccc1CSc1nc(-c2ccccc2F)nc2c1Cc1c(CO)cnc(C)c1O2 9116467 JNWQOZDPACVLIQ-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O 9234043 MAPPORNRTWIWPZ-HZHRSRAPSA-N 458.539 5.249 0 40 JKAB COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc4ccccc4n32)c1OC 9289250 ZOIJJEZGZLUJLZ-XMMPIXPASA-N 454.530 5.290 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cc(I)ccc1Cl 9331390 UERVMMBPXHTLOX-UHFFFAOYSA-N 475.138 5.974 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1 9409118 MXGDZBJVXLUOFM-MHZLTWQESA-N 477.605 5.712 0 40 JKAB COc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)c(OC)cc1Cl 9410713 KAPJVPVWKDEAGO-PXAZEXFGSA-N 470.835 5.059 0 40 JKAB Cn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)nnc1-c1ccc(F)cc1 9492893 FWHILYNRRPPMEN-FQEVSTJZSA-N 495.967 5.338 0 40 JKAB COc1ccc(-c2cn(-c3ccc(F)cc3)c(SCC(=O)Nc3cccc(F)c3)n2)cc1OC 9512865 ZQGSVMDVDPGLKQ-UHFFFAOYSA-N 481.524 5.566 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OCC 9546585 YSVRKIMXZXSZJB-AREMUKBSSA-N 484.552 5.906 0 40 JKAB COc1ccc(OCCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)cc2)cc1 9553659 YXOBWQBLPUBRST-QGZVFWFLSA-N 476.598 5.633 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CSc3nnc([C@H]4COc5ccccc5O4)o3)cc2)cc1 9593660 KJOCBUWUTXWVFG-JOCHJYFZSA-N 475.526 5.414 0 40 JKAB CCc1ccc(NC2=C[C@H](c3ccc4oc5ccccc5c4c3)N(c3ccc(CC)cc3)C2=O)cc1 9614284 JQZWGCOWIOOOLR-GDLZYMKVSA-N 472.588 7.795 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2nnc(-c3cccs3)n2C2CC2)C1=O 9646149 VIAZXTZXXDUQHE-SFHVURJKSA-N 473.023 5.309 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3nccs3)c(-c3ccc(C)cc3)[nH]2)cc1OC 9674141 GBTHSVCZMTVBCJ-UHFFFAOYSA-N 466.588 5.257 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NC[C@H](c2cccs2)N2CCCC2)cc1 9766892 QPGWCVBEAKJPHW-JOCHJYFZSA-N 479.671 5.354 0 40 JKAB CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1 9805960 BXUFQZVEAUQHTI-UHFFFAOYSA-N 499.655 5.438 0 40 JKAB CC(C)[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc2c(c1)OCCCO2 9952068 JMPLUNVOTWCWAN-NRFANRHFSA-N 473.982 5.157 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)cc1 10078646 RAGPMFFMDDOJOU-JOCHJYFZSA-N 475.397 5.147 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 10110997 KJPOGCFTTPXKBE-UHFFFAOYSA-N 480.630 5.174 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 10186311 PSSLCEAQKLMHLT-NRFANRHFSA-N 490.585 5.108 0 40 JKAB CCc1ccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)cc1 10338856 WZVPNQMKNMOGKJ-UHFFFAOYSA-N 477.413 5.774 0 40 JKAB O=C(CSc1nnc(Cc2ccc(Br)cc2)o1)Nc1cc(Cl)ccc1Cl 10475634 HWTSVNWPHUNTFU-UHFFFAOYSA-N 473.179 5.461 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccccc1OC)N(C(=O)c1ccc(Cl)cc1)CC2 11726244 OIFFZZKCQXRVNZ-NRFANRHFSA-N 467.949 5.184 0 40 JKAB COc1ccc(-c2c/c(=N\c3ccc(OC)c(OC)c3)c3cc(Br)ccc3o2)cc1 12082720 OWHFIOLBPSLMSR-LHLOQNFPSA-N 466.331 6.121 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)sc2c1CC[C@H](C)C2 12273861 QUUUROHMOGNVHO-AOMKIAJQSA-N 489.593 5.756 0 40 JKAB O=C(CCCCC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1 12403707 KQBCFNWBINDKIM-UHFFFAOYSA-N 480.564 7.409 0 40 JKAB Cc1ccc2c(c1)c(Sc1ccccc1)c(CC(=O)Nc1ccc(OC(F)(F)F)cc1)n2C 12462592 BVYFDFPNUAVSEE-UHFFFAOYSA-N 470.516 6.718 0 40 JKAB COc1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 12481749 XUXGOSVPXXURHE-GCUVURNUSA-N 486.531 6.469 0 40 JKAB CC[C@@H](C)c1ccc(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12483514 UOMJCRYYBPFNCO-MNNSJKJDSA-N 488.697 7.028 0 40 JKAB Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1 12516918 LIEUGWTUMJHFEJ-UHFFFAOYSA-N 471.611 5.507 0 40 JKAB Cc1cc(-c2csc(NC(=O)c3ccccc3Cc3ccccc3)n2)c(C)n1Cc1ccccc1 12550489 UIPMILQFOKCEJU-UHFFFAOYSA-N 477.633 7.120 0 40 JKAB Cc1cc(NC(=O)c2ccccc2Br)cc(-c2nc3cc(Cl)ccc3o2)c1O 12651549 MFJPBCDOFSNFCY-UHFFFAOYSA-N 457.711 6.177 0 40 JKAB CCn1c(SCc2cc(F)cc3c2O[C@H](c2ccsc2)OC3)nnc1-c1ccccc1OC 12766601 FFLPQPZYYUXVCI-HSZRJFAPSA-N 483.590 6.074 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1sc(-c2ccc(Cl)cc2)nc1C 12790255 QVNSFLJHSOMITK-UHFFFAOYSA-N 464.374 5.145 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(Cl)cc1F)CC2 12996274 RQQOTHIWXNLKKA-HSZRJFAPSA-N 460.958 5.144 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2C(C)=O)cc1 13025504 SYVDDGFOYHVQLZ-AREMUKBSSA-N 474.557 5.328 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(C)c2C)c1OC 13026080 LFHCSJBXULDCKY-VWLOTQADSA-N 476.573 5.361 0 40 JKAB Cc1csc(SCc2ccccc2C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1 13096607 ORUQIFQIHNGZRJ-SANMLTNESA-N 498.629 7.006 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nnc2-c2c[nH]c3ccccc23)cc1 13101718 FIWWDWCUQIAKEE-UHFFFAOYSA-N 493.592 6.271 0 40 JKAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 13146418 WHXAMUXBEBRKPU-UHFFFAOYSA-N 455.901 5.714 0 40 JKAB Cc1ccsc1-c1nnc(SCC(=O)c2ccc3c(c2)CC(=O)N3)nc1-c1sccc1C 13566496 QDHOUKAUZKOXAQ-UHFFFAOYSA-N 478.624 5.415 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccccc3F)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609963 IONFIBMLRHLPKB-UHFFFAOYSA-N 468.575 5.816 0 40 JKAB Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 13954969 BQUSNIJYALTDDB-UHFFFAOYSA-N 453.350 7.577 0 40 JKAB COc1cc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c(OC)cc1NC(=O)c1ccccc1 14008942 KDYYHPOYHKUWMA-UHFFFAOYSA-N 495.535 5.461 0 40 JKAB c1ccc(Cn2c(CSc3nc4ccccc4s3)nnc2SCCOc2ccccc2)cc1 14168892 DXQWSQXFYVDYDZ-UHFFFAOYSA-N 490.679 6.400 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)n1C 14184963 NEOIDJRQJBOHHP-UHFFFAOYSA-N 466.994 5.455 0 40 JKAB CC1=Nc2c(c(C)nn2-c2ccc(F)cc2)[C@H](c2ccc(OCc3ccccc3F)cc2)S1 15084946 XHBWBOFOOKRBIK-VWLOTQADSA-N 461.537 6.924 0 40 JKAB COCCc1ccc(-c2csc(NC(=O)CSC(c3ccccc3)c3ccccc3)n2)cc1 15356541 RFKXOPDHCJZMEQ-UHFFFAOYSA-N 474.651 6.460 0 40 JKAB Cc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3N=C3N(Cc4ccccc4)c4ccccc4N32)cc1 15911179 ZJVLWAXIRLJGMZ-PMERELPUSA-N 481.603 7.106 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3)sc2c1 16348771 SPDSWAXWNWOJTP-SDNWHVSQSA-N 485.008 8.145 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccc(C)cc4C)ccc3o2)cc1 16691959 NIJRZSNXFZICGO-UHFFFAOYSA-N 475.570 5.402 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1-c1ccccc1 16845730 PYHABKPUQUVHES-UHFFFAOYSA-N 486.500 5.808 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CC(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)C2CC2)C1(C)C 16949589 HMMFZWDPYLSQKB-IUXRHQSSSA-N 487.688 5.682 0 40 JKAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(CN2CCc3ccccc32)cc1 20107581 HUUVSUJYXRPEBR-UHFFFAOYSA-N 453.586 5.564 0 40 JKAB CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(Cl)cc4)n32)C1 20310328 MWFOQDUFIHZHGL-UHFFFAOYSA-N 494.045 5.029 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2NC12CCCCC2 20445608 OHIURONOYZTHLW-LJQANCHMSA-N 453.999 5.266 0 40 JKAB biogenic COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)Nc3ccccc3F)cc2c1 20448284 KWXBDNMMGKCQHO-UHFFFAOYSA-N 484.574 5.435 0 40 JKAB O=C(NCCSCc1ccccc1Cl)c1ccc(CN2CCCc3ccccc32)cc1 20491493 DUROUMNOGFCWBZ-UHFFFAOYSA-N 451.035 5.956 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 20492889 AENVGYGCVPGFHE-JOCHJYFZSA-N 480.630 5.083 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1Cl 20610886 CNPBFPLCSNJILV-LBPRGKRZSA-N 491.762 5.795 0 40 JKAB O=C1C[C@H](c2cccc(Cl)c2)Cc2nc3nc(SCc4cccc5ccccc45)nn3cc21 20796239 XTUNDKJPONATPE-LJQANCHMSA-N 470.985 6.136 0 40 JKAB CC(C)CC(=O)Nc1ccc2nc(SCc3cc(=O)n4c5c(sc4n3)CCCC5)sc2c1 20984437 VWJXWTCTRNULOS-UHFFFAOYSA-N 484.672 5.521 0 40 JKAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 20988866 GTLWQCTUMZBTIJ-UHFFFAOYSA-N 453.541 5.671 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3ncnc4scc(-c5ccccc5)c34)cs2)cc1 21175833 MGNKGIAKMLZISI-UHFFFAOYSA-N 488.663 6.597 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 22535784 KFFQBFBBOLWZRN-QFIPXVFZSA-N 499.076 5.642 0 40 JKAB Cc1cccc(-c2nn(-c3nc(-c4ccccc4)cc(C(F)(F)F)n3)c(-c3cccc(C)c3)c2C)c1 22741672 RXSCKPRAZWHSQZ-UHFFFAOYSA-N 484.525 7.607 0 40 JKAB C[C@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)C12CC3CC(CC(C3)C1)C2 25423172 CKEFGUPIOKNMHX-AWYKWWOESA-N 466.695 5.419 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 25869069 YWYKAMCFPHUMSZ-JTHBVZDNSA-N 453.767 6.653 0 40 JKAB O=C1N[C@@H]2/C(=C\c3cc(Br)ccc3O)c3ccccc3CN2c2sc3c(c21)CCCC3 32573506 DDNUSOJLYDLBCF-UQQMVDRBSA-N 493.426 5.725 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)Cn3cnc4sc5c(c4c3=O)CCSC5)cc2)cc1 32850522 HHZYXXROEHLSFY-UHFFFAOYSA-N 493.610 5.077 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 33773887 WEXBTNHBMIADGA-DQMJNTIXSA-N 475.050 6.793 0 40 JKAB COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c1 34388397 FHVRGUDAYULVOA-UAVYOTEFSA-N 463.618 5.735 0 40 JKAB biogenic O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S 35039702 BIQZBDDCCFAKNP-UYRXBGFRSA-N 454.960 5.075 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(C)cc(C)c1)C(c1ccc(Cl)cc1)=N2 35372618 ZIWKCFQLYDNSIR-UHFFFAOYSA-N 469.054 5.342 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)N[C@H](C)c3ccccc3)[C@H]2c2ccccc2OC)cc1 36674138 CKFRJTNXJPFARY-BNAYCWRJSA-N 458.558 5.066 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)NC2CCCCC2)[C@H]3c2ccc(OC)cc2)cc1 38306654 ZHUORPBOROGVBD-XOOITPAGSA-N 473.617 6.343 0 40 JKAB Clc1ccc(-c2n[nH]c3ccc(Nc4nc(-c5ccccc5)nc5ccccc45)cc23)cc1Cl 41195127 WXFQSXHFQYTQNX-UHFFFAOYSA-N 482.374 7.891 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)ccc1N1CCCC1=O 44845938 DSWYWMHRBIALJO-UHFFFAOYSA-N 452.601 5.215 0 40 JKAB CN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)c1ccc(OCc2nccn2C)cc1 48313212 RFGQBQZGKLXZOQ-UHFFFAOYSA-N 475.568 5.013 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)cc1 57489377 KYCXXJUYYLSYBV-UHFFFAOYSA-N 453.564 5.188 0 40 JKAB COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1nc3ccccc3s1)C(=O)OC2 62001692 CDGKPHKFQWGVDS-NTEUORMPSA-N 466.559 5.200 0 40 JKAB biogenic O=C(NCCC1=CCCCC1)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 65130908 UKRDPNCBPODAGJ-UHFFFAOYSA-N 492.023 5.675 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3ccsc3c2=O)c(C)c1 67217339 KIPBUDCWLKQVNV-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB CC(C)c1ccc([C@@H]2C[C@H](c3cc(Br)ccc3OC(F)F)n3nnnc3N2)cc1 72332428 BNNXXLMLYNBKGT-DLBZAZTESA-N 464.314 5.307 0 40 JKAB C[C@H]1CCCCN1c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1N1CCCC[C@H]1C 80340290 QYPJODUAIRUTBD-PSWAGMNNSA-N 490.692 6.582 0 40 JKAB CCOc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1 102622046 IDWZOJHSJUIOBE-QFIPXVFZSA-N 458.480 6.440 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(Cc3nc4ccccc4[nH]3)[C@@H](c3ccc(Cl)cc3)C2=C(O)C1 102673704 CGWSKISEFUREGE-NDEPHWFRSA-N 483.015 7.682 0 40 JKAB COc1ccc(-c2csc(C3=C(O)CN(CC(c4ccccc4)c4ccccc4)C3=N)n2)cc1 102733028 FZKWBHKFGRZLGS-UHFFFAOYSA-N 467.594 6.213 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)c(Br)c1 106685319 XOXFEHBVJJOPJM-JAIQZWGSSA-N 488.790 6.907 0 40 JKAB COc1cc(C(=O)Nc2ccc(Br)cc2)cc(Cl)c1OCc1ccc(C)cc1 107926902 PHBGSJXQTMKPKJ-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)cc1Cl 139023074 JIXOFDIJRCINNZ-UHFFFAOYSA-N 495.801 5.318 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 222520859 ALTYUNYJHVSGBR-GDLZYMKVSA-N 484.640 5.327 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 222525058 CAPOJDVZUKJVRF-VWLOTQADSA-N 482.983 5.024 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 222692557 QKKQUUOYFMUAMQ-OAQYLSRUSA-N 465.421 5.321 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)NC(C)C)cc1 222740791 VVDWGRJBAXLQMM-QFIPXVFZSA-N 465.421 5.267 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 222985111 RYVNAPZLTBNRQT-NHCUHLMSSA-N 474.399 6.016 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223020418 RHGHSLKVEPJTSC-MRXNPFEDSA-N 493.431 5.029 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 223285265 LTADJJALOIHCPE-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223315637 VNXBWDNYKSITHA-AREMUKBSSA-N 464.993 5.261 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 223370128 GPNYZBJMOLGEES-UFHPHHKVSA-N 456.630 5.401 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1C 223446879 GYYLUYKFDURSMO-NRFANRHFSA-N 497.636 5.055 0 40 JKAB O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223500645 POMVKZHDLHYNKF-BDYUSTAISA-N 494.994 5.087 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1C 223596395 ODAPJSRGLPZGDY-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 223658176 FGCHBTIDKZRKII-CUNXSJBXSA-N 460.593 5.313 0 40 JKAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NC2CCCC2)c1 223806242 DTEURGZRTZSUKK-JOCHJYFZSA-N 497.639 5.365 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223808239 XWKLTGNPPWFSGQ-GOSISDBHSA-N 477.045 5.497 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 223854294 XMNODUKFSPZCQN-NRFANRHFSA-N 487.830 6.052 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223901267 XYPQFRQDJZXHFX-OAHLLOKOSA-N 451.369 5.151 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCC2)N1c1ccc(N2CCOCC2)cc1 223928354 DIJXYWJWEWRUJM-FTJBHMTQSA-N 473.646 5.012 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)ccc1NC(=O)C(C)C 224079554 QCJUUYXPIQNLKW-FTJBHMTQSA-N 496.640 5.347 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccccc1 224368500 ZLHSEFKXIAHKIA-FMIVXFBMSA-N 456.586 5.136 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1ccc(Cl)cc1 224499826 PFMNEBHGNSXQFT-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2)cc1 224632258 MHCGTHIIBRTFFR-FTJBHMTQSA-N 470.598 5.499 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(C)s3)cc2)cc1 224726849 KEWFBUSRKURQJO-RPBOFIJWSA-N 473.623 6.430 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846331 MFMIUIZBNOGUSW-SANMLTNESA-N 497.466 6.009 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)c1 224851316 RNUMQSHOFKNVPM-JWQCQUIFSA-N 492.000 6.189 0 40 JKAB CN(c1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224910970 FEBUULXARSBCER-UHFFFAOYSA-N 469.994 5.018 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 224981820 TWYPFPUINDFQIQ-VWLOTQADSA-N 482.983 5.023 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCC2)cc1)C1(c2ccccc2Cl)CCCCC1 225554125 XQVAVSKWEMZFEU-UHFFFAOYSA-N 455.042 6.435 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1 225581882 ZZWWJUROJPAUDW-SVBPBHIXSA-N 487.673 5.698 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 225594224 VPMQVDJWAXYDTP-SANMLTNESA-N 495.088 5.907 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225611972 JBPYWPVKGPIHRQ-WMZHIEFXSA-N 473.057 5.738 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 225670522 NXFHSRYGLCQSEG-WZONZLPQSA-N 495.516 6.506 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 225724778 XFMIXMPOLZWJLU-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225741795 FTKXAAMVYJHAHH-OPAMFIHVSA-N 499.866 6.056 0 40 JKAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 225910537 HBPCXEHGBBSFOO-IBGZPJMESA-N 474.432 5.009 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Oc3ccccc3)C2)c1 225923855 KBOWZQGTTPFLFB-OAQYLSRUSA-N 464.587 5.135 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225970421 IYMCTDHZHAQJKB-OAQYLSRUSA-N 478.710 5.112 0 40 JKAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(C)cc(Br)cc3CC)ccc21 226094896 QOIZHUZQIRSJAA-UHFFFAOYSA-N 492.439 5.299 0 40 JKAB COc1c(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)ccc(Cl)c1Cl 231425452 CXEAKKSWHICCDL-UHFFFAOYSA-N 453.130 5.625 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2ccc(F)c(F)c2)C1 257201046 AFYYGMURKVPMFL-JWQCQUIFSA-N 486.946 5.002 0 40 JKAB COCCCN[C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccc(Cl)cc1)CC(=O)N2CCc1ccccc1 257215646 CRADYMRKWHGVCB-RAKSCHNQSA-N 455.042 5.062 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCC[C@H]3c3ncc(Cc4cccc(Cl)c4)o3)[nH]n2)c1 257227857 FRFWZZPCNZOOTA-QHCPKHFHSA-N 462.937 5.295 0 40 JKAB Cc1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)c2c(C)noc2n1 257238001 HJDSCAMSKZGPSB-KRWDZBQOSA-N 450.926 5.092 0 40 JKAB O=C(O)c1ccc([C@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1Cc1ccc(Cl)cc1 257314209 UVUITRUAQHEKJZ-HSZRJFAPSA-N 469.368 5.584 0 40 JKAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 260846136 IPEPOKKHUQEEGN-CQSZACIVSA-N 472.950 5.041 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 408543996 GMYJBJVJVVOAET-UHFFFAOYSA-N 470.765 6.092 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2C)cc1 408546918 WWCSIQRXTSOEEC-UHFFFAOYSA-N 488.634 6.508 0 40 JKAB COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1NC(=O)c1ccc(Cl)cc1Cl 408556936 FJWXNEHBTXKDPP-UHFFFAOYSA-N 491.396 5.001 0 40 JKAB CCCOc1ccc(/C=C/C(=O)Nc2ccc(I)cc2)cc1OCC 408568270 SIGXHAZXPDMBGT-WUXMJOGZSA-N 451.304 5.131 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 408625348 SDUZBOBVPGLDOD-UHFFFAOYSA-N 494.613 5.094 0 40 JKAB COc1cc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)ccc1OC(C)C 408630532 BDQTWWSQGJPVHJ-GRSHGNNSSA-N 475.954 5.147 0 40 JKAB Cc1c(Br)ccc(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)c1C 408639565 FYUHSFIPGCAMMI-GFCCVEGCSA-N 456.167 5.364 0 40 JKAB COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408640258 IGFSXRCLBWQYHH-IBGZPJMESA-N 458.558 5.777 0 40 JKAB CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408645654 SPSNOVUZRCRVJG-NRFANRHFSA-N 456.586 6.330 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(C)cc3)cc2)cc1 408648305 XGJYFNMJFLNULR-UHFFFAOYSA-N 476.529 5.087 0 40 JKAB Cc1ccc(C(=O)[C@@H](CC(=O)c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 408683655 LWUMUNANGPZOGG-HSZRJFAPSA-N 475.393 5.908 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2cccc(Cl)c2C)c1 408693657 BNNIQTKDDBLUGT-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408694955 LIEVSHBRXFBWAX-IBGZPJMESA-N 497.375 5.729 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(F)c3)nc2-c2ccc(Br)cc2)cc1 408696586 CKNICATZDVDBGG-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(F)cc2)cc1 408696668 DGQRQEWWYRHWQJ-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2s1)c1ccc(Cl)cc1 408749696 IWIGLFAKJJWKJJ-IAGOWNOFSA-N 489.018 5.754 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1 408812117 CCPFATXEFMWNJW-YVLHZVERSA-N 482.783 5.746 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)S1 408817309 VMPKIUAYPOTUIF-UHFFFAOYSA-N 481.981 5.699 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1CCOc1ccc(F)cc1 409051037 HBTGHWNMKSKRCT-IMRQLAEWSA-N 499.563 6.673 0 40 JKAB CCCOc1c(I)cc(CNc2cc(Cl)ccc2C)cc1OCC 409110763 GOFKEINCSWHABT-UHFFFAOYSA-N 459.755 6.053 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)o1 409151946 IFVUITMHCNZHKM-UHFFFAOYSA-N 452.561 5.120 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(Cn2nnc3ccccc32)cc1 409173421 MQMUOCPQZNQVQM-MHZLTWQESA-N 481.939 5.914 0 40 JKAB Fc1ccc(NCc2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)cc1 409194261 IZISZNPFIHBBMZ-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(Cl)c1 409255375 HMRYSKZXTDIXRZ-UHFFFAOYSA-N 488.993 5.084 0 40 JKAB CCOc1ccc(Nc2cc(Nc3ccc(OCC)cc3)n(C(=O)c3cccc(Cl)c3)n2)cc1 575442867 HFVBHKPMAHQCCK-UHFFFAOYSA-N 476.964 6.510 0 40 JKAB CCCc1nc(CCc2cc(OC)c(OC)c(OC)c2)c(C(=O)O)cc1-c1cccc(Cl)c1 585265226 JOVCMTQDNBTXRF-UHFFFAOYSA-N 469.965 5.864 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccccc2Cl)[C@@H](CC(C)C)COc2ccccc2C1=O 643583000 YLAUDSIUOQELFM-DEOSSOPVSA-N 499.095 6.241 0 40 JKAB CC1=CC(C)(C)N2C(=O)[C@@]3(C=C(c4ccccc4)N(c4ccccc4)C(=S)N3)c3cccc1c32 2033970194 ZPVMNYDDPWEDNL-GDLZYMKVSA-N 463.606 5.860 0 40 JKAB O=C1N(CC2CC2)C[C@@H](OCc2ccc(Cl)cc2)C[C@@]12CCCN(Cc1ccc(Cl)cn1)C2 2037879294 LTNWXTWYMUNGET-AZGAKELHSA-N 488.459 5.198 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1 623981 RYKWDGNATFMYKS-UHFFFAOYSA-N 465.981 5.059 0 40 JKAB O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c1)C2=O 675750 HUYRRXSBGLPTSS-UHFFFAOYSA-N 492.487 5.017 0 40 JKAB O=C(NC1CCCCC1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845197 QKXJNMIPLUSBRO-UHFFFAOYSA-N 467.289 5.240 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)o1)N(c1ccccc1)c1ccc2ccccc2c1 863679 FSSPIIYLEGPHBP-UHFFFAOYSA-N 453.523 6.052 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccccc1O 915841 TWUHNMFXDAGGBE-UHFFFAOYSA-N 480.977 5.341 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NC3CCCCCC3)n2)cc1OC 919903 JHOWPUASRWCBOS-UHFFFAOYSA-N 469.529 5.111 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)S(=O)(=O)c2ccc(F)cc2)c1 923860 ICKYRCMPTOGBAG-UHFFFAOYSA-N 478.589 5.026 0 40 JKAB CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 929000 YAXSRBUBANUPJK-UHFFFAOYSA-N 474.586 5.343 0 40 JKAB CCOc1cc([C@H]2NCCc3c2[nH]c2ccc(OC)cc32)ccc1OCc1ccccc1Cl 1280439 HXGLMENZPYKXFP-AREMUKBSSA-N 462.977 6.043 0 40 JKAB biogenic O=C(NCc1ccccc1)[C@@H](c1ccccc1F)N(Cc1ccccc1)C(=O)Cc1cccs1 1331557 WCHUBADEESQULN-HHHXNRCGSA-N 472.585 5.516 0 40 JKAB Cc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1 1331764 QSEFBUBHLAVBOO-MHZLTWQESA-N 472.585 5.829 0 40 JKAB COc1cc2cc(CN(Cc3ccco3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC 1335687 LLYDJRGXBSRURG-UHFFFAOYSA-N 467.909 5.026 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)c2)cc1C 1785731 GRURDHLGILLDAB-UHFFFAOYSA-N 473.960 5.030 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 1865250 SNIVGLACIFARLO-UHFFFAOYSA-N 467.908 6.087 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2c1CC[C@H](C(C)(C)C)C2 1944509 UOKNYSLGPVZCEC-HNNXBMFYSA-N 464.027 6.055 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1Cc1ccc(Cl)cc1 2094429 FVTHLJDYOKXTBC-UIOOFZCWSA-N 483.999 5.291 0 40 JKAB biogenic COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1CN1CCc2cc(OC)c(OC)cc2[C@H]1C 2109398 FAHCSUHPPAUHAJ-HZAQMHFWSA-N 497.639 5.548 0 40 JKAB biogenic Cc1ccc(-n2c(SCCOc3ccccc3Cl)nc3sc(C)c(C)c3c2=O)cc1C 2143241 YBHVGEJFXLTQFL-UHFFFAOYSA-N 471.047 6.505 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)c1 2145545 LTGMRDIOTZQGPH-UHFFFAOYSA-N 488.778 5.106 0 40 JKAB CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 2147896 UCCAZCCUFHIHGU-QFIPXVFZSA-N 497.613 5.244 0 40 JKAB biogenic O=C1c2ccccc2N[C@H](c2ccc(OCc3c(F)cccc3Cl)cc2)N1c1ccc(Cl)cc1 2177225 IZMQZCWAFMQQNR-SANMLTNESA-N 493.365 7.483 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCCOc1c(Cl)cccc1Cl 2205776 KNJVTYFHJGWOGT-UHFFFAOYSA-N 487.814 7.273 0 40 JKAB CCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 2264666 VJCORUBWFPKCTB-UHFFFAOYSA-N 476.558 5.049 0 40 JKAB Cc1ccccc1-n1c(SCCC(C)C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2295395 ZJBDUIVQPSTWIC-UHFFFAOYSA-N 458.671 7.104 0 40 JKAB O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 2360927 FEAVQRYGBJAMDW-NTCAYCPXSA-N 483.980 6.828 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCCc4ccccc4)n12)C[C@@](C)(CC)OC3 2391873 YURXCBFPMXWSLF-XMMPIXPASA-N 484.716 6.417 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc(C(C)(C)C)cc1 2400205 PDSOFWBUYQVOAK-QHCPKHFHSA-N 451.538 5.590 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1)Nc1cccc2ccccc12 2430417 JXXNZLDLKBJXBP-UHFFFAOYSA-N 491.041 6.457 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Cl)c2)s1 2431250 ZCYSACWICLCOMR-LJQANCHMSA-N 451.935 5.246 0 40 JKAB CCCCSc1nc(N2CCC(Cc3ccccc3)CC2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2432355 USWBTEJOQFEYAU-NDEPHWFRSA-N 495.758 7.284 0 40 JKAB O=C1CSC2=NC(c3ccccc3)=C[C@H](c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)N12 2585288 WNRDGKRDGZFPSA-XMMPIXPASA-N 482.996 6.220 0 40 JKAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)n1 2652239 RWGWRQYNROEDEK-UHFFFAOYSA-N 493.032 5.497 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)Nc1ccc(Cl)c(Cl)c1)CC2 2654181 VNWGACPUMRRADZ-QHCPKHFHSA-N 457.357 6.190 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)cc1 2720855 QWLNOVAQCZQMGU-UHFFFAOYSA-N 458.518 5.045 0 40 JKAB COc1ccc(Br)cc1[C@@H]1SCCN1S(=O)(=O)c1ccc2ccccc2c1 3098784 GBQAFZWFCWMJFZ-FQEVSTJZSA-N 464.406 5.047 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N1CCc2ccccc2C1 3268881 FREXFQJXESQOLG-UHFFFAOYSA-N 470.956 5.605 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc5sccc5c(=O)n4C)cc3)sc2c1 3325614 AZKFDHLKUXWJCV-UHFFFAOYSA-N 478.624 5.311 0 40 JKAB c1ccc(Cn2c(CSc3nc4ccccc4s3)nnc2SC[C@H]2CCCCO2)cc1 3346841 SSTJZFQCEBNHKO-GOSISDBHSA-N 468.673 5.890 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)c1cncc(Br)c1 3411189 QIGYRSCQARNVLO-UHFFFAOYSA-N 453.365 5.580 0 40 JKAB CCc1cccc(OCCSc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CCCC4)c1 3434338 FUJCFASDGYEWEY-UHFFFAOYSA-N 490.694 6.313 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3ccno3)n2-c2ccc(Br)cc2)cc1 3457084 LUTHPVMJTYIVBC-UHFFFAOYSA-N 469.408 6.275 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1-c1ccc(Br)cc1 3466221 YFOKGCGVOGRSTA-UHFFFAOYSA-N 456.137 5.578 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)/C=C/c2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 6073760 WWMVBCNSXJGLIZ-MIFWMJNYSA-N 493.654 5.615 0 40 JKAB O=C([C@@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1c2ccccc2Sc2ccccc21 8432555 ZICNLPYUTLVRCI-AWRGLXIESA-N 482.605 5.602 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OC(C)C)c(C)oc3c3ccccc23)c(C)c1 8438958 UPGOBERQHKYFIU-UHFFFAOYSA-N 451.544 5.877 0 40 JKAB O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 8612598 JRWNCOBRFFODGZ-HSZRJFAPSA-N 474.969 6.094 0 40 JKAB COc1ccc(NC(=O)[C@H](C)n2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1Cl 8717825 ZOXXVRBGHAXYNF-LBPRGKRZSA-N 457.914 5.126 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2nnc(CN3CCCC3)n2-c2ccccc2)c2ccccc2)c1 8725929 DYAJJKNDMBKHIG-AREMUKBSSA-N 499.640 5.344 0 40 JKAB Cc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3cccs3)C2)cc1 8742677 CKLDRYFMCDMGMC-RUZDIDTESA-N 481.024 7.676 0 40 JKAB O=C(c1ccco1)[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 8742941 RZUGCPXSWKNNQI-KUYWTNKVSA-N 486.527 5.136 0 40 JKAB CCc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 8755968 YFSMPZYHXVGXQT-NRFANRHFSA-N 474.004 6.242 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(C)cc3)CC2=O)cc1 8828192 IMMOSOMIRNSESJ-NRFANRHFSA-N 455.558 5.343 0 40 JKAB Cc1c(Cl)cccc1-n1nc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)c2ccccc2c1=O 8857159 HPJZHQDFIVPZEZ-UHFFFAOYSA-N 482.849 6.083 0 40 JKAB COc1c(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc2ccccc2c1Br 8898729 MWUICPWSNHZBMB-UHFFFAOYSA-N 488.341 6.375 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)c2C(N)=O)C1 8901378 QUZAMNQCNZUWCJ-LBPRGKRZSA-N 491.440 6.817 0 40 JKAB COc1cccc(NC(=O)c2c(C)c(-c3ccccc3)nc3c(C)cc(Br)cc23)c1 8919264 WOPSBGUDLOVDHU-UHFFFAOYSA-N 461.359 6.542 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 9075277 VLXYZDGZBKFVCV-SANMLTNESA-N 491.016 6.215 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccc(C)cc3)CC2=O)c1 9160120 UIZPMUSZIXMPCZ-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB CCCCSc1nc(SCC(=O)Nc2nccs2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 9209585 DMPJMBBKCKHARL-NRFANRHFSA-N 494.733 6.012 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)c(OC)c1 9233488 LKAACTRLZWFUOX-OQNFHVEWSA-N 454.570 6.301 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccccc3C(=O)NC3CC3)[C@@H]2c2cccs2)cc1 9253630 RIBQWVDUCACOCP-PXDATVDWSA-N 473.598 5.072 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccccc2)cc1Cl 9295211 WPQXHHYKVIOYDR-DHIUTWEWSA-N 492.004 5.217 0 40 JKAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 9318257 YBBZWGCNSCXXOR-FQEVSTJZSA-N 466.560 6.189 0 40 JKAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 9319890 OBJIPCNXRPKOEU-UHFFFAOYSA-N 478.020 5.084 0 40 JKAB COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)N2N=CNC2=N3)c1 9345187 VEXVRBYXMBSEMZ-LOSJGSFVSA-N 490.922 5.301 0 40 JKAB COc1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2COc2ccc(C(C)C)cc2)c1 9391333 ASFWAAVSSOMXOV-AREMUKBSSA-N 475.585 5.654 0 40 JKAB COc1ccc(-c2nc(CC(=O)Nc3nnc(SCc4ccccc4F)s3)cs2)cc1 9415236 ADNKSVBBKWCKNO-UHFFFAOYSA-N 472.592 5.283 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)c1c(ncn3nc(-c4cccs4)nc13)O2 9453730 PIQKJBZVPUHXKP-LJQANCHMSA-N 452.499 5.226 0 40 JKAB CCOc1ccccc1OCCCC(=O)N(CC)CC(=O)Nc1c(Cl)cccc1Cl 9455714 ZJOMKIXKHNCBOZ-UHFFFAOYSA-N 453.366 5.038 0 40 JKAB CC1(C)Cc2cccc(OCc3ccc(C(=O)N4CCN(c5ccccc5Cl)CC4)cc3)c2O1 9573763 LRCLJMVGOBRURB-UHFFFAOYSA-N 477.004 5.595 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2-c2ccc(C)cc2)c1 9631778 MBABLIGICGPEBX-UHFFFAOYSA-N 472.570 5.185 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-n1cccc1)Nc1ccc(Oc2ccccc2)cc1 9707853 GNEPTEHCYCYMKX-UHFFFAOYSA-N 473.583 5.643 0 40 JKAB CCOc1cc(C(=O)OCc2ccc(-c3cccc(Cl)c3Cl)o2)cc(OCC)c1OCC 10003000 XSYJSUBZHPXSBJ-UHFFFAOYSA-N 479.356 6.807 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4cccs4)cc2)N3)C1 10059375 FFMNMLYKTYEOHR-YCRPNKLZSA-N 466.628 6.609 0 40 JKAB COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)c3ccc4c(c3)CCCC4)nc12 10187678 MBOQCEKLEVBPHP-UHFFFAOYSA-N 459.571 5.434 0 40 JKAB CC(C)(C)c1ccc(CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)[C@H]2CCS(=O)(=O)C2)cc1 11914829 PTBQVSPUYONNPO-NRFANRHFSA-N 487.021 5.122 0 40 JKAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)n2)cc1 12062661 CWTVMLPNTJFAJQ-UHFFFAOYSA-N 482.565 5.469 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 12285286 WWMXBNBLFSYJEN-YASICSJDSA-N 488.965 7.455 0 40 JKAB CC[C@H](C)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 12477143 CTXKGIAQTJJZLE-RBTNQOKQSA-N 489.685 6.423 0 40 JKAB CN(C)c1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(Br)cc32)cc1 12485640 XVUFEPLCVCFHJE-UHFFFAOYSA-N 498.222 5.712 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)nc3ccccc32)cc1 12546448 NLFHWAGNRLRKTH-HSZRJFAPSA-N 489.641 5.997 0 40 JKAB COC(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3-c2ccccc2)c1 12567110 VWAGHLMHRIFOAX-UHFFFAOYSA-N 462.509 5.435 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)CSc1ccc2ccccc2c1Br 12587169 BENQZTNUUFFMNI-HUUCEWRRSA-N 450.398 5.027 0 40 JKAB COCCCn1c(C)cc(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2OC)c1C 12607369 GNDWRPAQLMBYTI-UHFFFAOYSA-N 496.658 5.434 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2C2CCCCC2)c1C 12633434 FBTIUFXFIQKTIA-UHFFFAOYSA-N 482.650 5.499 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1cccc(F)c1 12638021 VHJNCTMXVYPYHD-SANMLTNESA-N 492.522 5.183 0 40 JKAB CCN(CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 12703906 WVQKMMYRMRVPBH-UHFFFAOYSA-N 452.574 5.050 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)Cc1ccc(C(C)C)cc1 12776862 NLUNCQFRDWNCIS-UHFFFAOYSA-N 471.645 6.123 0 40 JKAB CCOC(=O)c1oc2ccccc2c1COC(=O)C[C@](O)(c1nc2ccccc2s1)C(F)(F)F 12790832 LUBYXCZUSILZEZ-QFIPXVFZSA-N 493.459 5.103 0 40 JKAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@@H]1c1nc2ccccc2s1 12799152 PPNVOVOBBAEMKC-LXFBAYGMSA-N 482.609 5.081 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 12857326 FLWDBMDDAHWJRW-UHFFFAOYSA-N 463.415 6.729 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)sc2c1 12857660 KXYIGVZDNQACLF-UHFFFAOYSA-N 454.964 5.188 0 40 JKAB Fc1cc(-c2nccc(-c3ccc(-c4ccccc4)cc3)n2)ccc1I 12960606 JCOHQDCUEGLLLN-UHFFFAOYSA-N 452.270 6.221 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N(C)Cc4cccc(Cl)c4Cl)c23)C1 13038165 JTHWGWWGXRTXQC-OAHLLOKOSA-N 491.488 5.592 0 40 JKAB Fc1ccc(-c2nn(CN3CCC[C@@H]3c3nc4ccccc4s3)c(=S)n2-c2ccccc2)cc1 13070332 BKKOLORVWFLYRL-JOCHJYFZSA-N 487.629 6.614 0 40 JKAB Cn1c(SCc2c(F)c(F)c(F)c(F)c2F)nc2scc(-c3ccc(F)cc3)c2c1=O 13075896 NNHFXWMCTFRGTQ-UHFFFAOYSA-N 472.435 5.789 0 40 JKAB Cc1ccccc1CSCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 13110077 RPBCOCFJZLLKPU-UHFFFAOYSA-N 467.056 5.085 0 40 JKAB CCNc1nnc(S[C@H](C)C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)s1 13128158 LELPWDMFZXWLCI-CYBMUJFWSA-N 455.634 5.290 0 40 JKAB CCCOc1ccc([C@@H]2NC[C@@H](c3cccc(OC)c3OC)c3c2[nH]c2ccccc32)cc1OC 13145650 QVDFNNCSZWTCHY-IDISGSTGSA-N 472.585 5.807 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494684 LNTDDYCIKMHXAM-RUZDIDTESA-N 470.621 5.400 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2Cl)cc1 13497742 UYXFKUDYMLUFJG-SANMLTNESA-N 495.044 5.980 0 40 JKAB Cc1sc2nc(C34CC5CC(CC(C5)C3)C4)nc(SCC(=O)N3CCCC[C@H]3C)c2c1C 13510507 OCTKKHBPWQIUKG-AVJDKSCXSA-N 469.720 6.269 0 40 JKAB CCCCc1nc2cc(NC(=O)NCc3ccccc3)c(C)nc2n1Cc1cccc(C(F)(F)F)c1 13512830 UAYKMMCZYXNUKV-UHFFFAOYSA-N 495.549 6.471 0 40 JKAB Cc1ccc(C)c(N2CCN(c3c4c(nc5cc(-c6cccc(Cl)c6)nn35)CCCC4)CC2)c1 13562830 AUCRGJOHTCGBAP-UHFFFAOYSA-N 472.036 5.872 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2ccc(NC(=O)/C=C(\C)C(=O)O)cc2)c2ccccc2)c1 13579130 ORNIUCYHNPIMGF-BRGVFWSASA-N 476.554 5.137 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2ccc(F)cc2)cc1 13674971 RQNFLMIYNCYHHB-IBGZPJMESA-N 498.620 5.205 0 40 JKAB CCCCCCSc1nnc2n(CCCCCC)c3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3 13713346 CBCDTMMJWPPTSB-UHFFFAOYSA-N 492.733 7.179 0 40 JKAB C[C@@H]1CCc2sc3nc(NCc4ccccc4)n4c(SCC(=O)c5ccccc5)nnc4c3c2C1 13811207 NPYJPONLXACZGC-QGZVFWFLSA-N 499.665 6.051 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1 13942134 ZGZHOZDZWANPDZ-UHFFFAOYSA-N 456.876 6.567 0 40 JKAB CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 14274535 OZUXMFUFUFZZPK-DPQIITEBSA-N 489.424 6.999 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4Br)cc3O)oc2c1 14275012 JDSRZQQLROHZEO-UHFFFAOYSA-N 482.359 5.398 0 40 JKAB COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 15317294 VBBTWJVQXJGNAL-UHFFFAOYSA-N 459.933 5.275 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)c3cc(=O)[nH]c4ccccc34)cc2)cc1 15979395 AVKAODVXMPLPNI-UHFFFAOYSA-N 484.552 5.804 0 40 JKAB C[C@H](OC(=O)CSCC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 16044794 DOGXXJFAWQKWLR-KRWDZBQOSA-N 498.988 5.374 0 40 JKAB O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 16045798 STUJHOTYNOLOFE-UHFFFAOYSA-N 475.929 6.308 0 40 JKAB CCOc1cc(CNC2CCCCC2)cc(Br)c1OCc1ccccc1Cl 16688649 GNESKCINRONHKW-UHFFFAOYSA-N 452.820 6.503 0 40 JKAB Cc1nc(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2cc(-c3ccccc3)sc2n1 16763128 LEOQIWMNSXMDQA-CQSZACIVSA-N 460.584 5.133 0 40 JKAB Cc1ccc(C)c(-n2c(-c3ccccc3)nn(CC(=O)Nc3cccc(Cl)c3Cl)c2=S)c1 16769335 JOJZMIIACQADIK-UHFFFAOYSA-N 483.424 6.633 0 40 JKAB O=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)Nc1ccc(Br)cc1 17189536 ZXOOSMDJJKANBO-UHFFFAOYSA-N 483.387 5.016 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)N(C)Cc2ccc(SC)cc2)s1 18288002 BTWDFQMIAMVARF-UHFFFAOYSA-N 460.650 5.153 0 40 JKAB CC(C)c1ccc(CSc2nnc(SCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)s2)cc1 19317905 PMLZITNBSZBOJU-JOCHJYFZSA-N 498.743 5.437 0 40 JKAB Cc1ccc2ccccc2c1CN1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 19682036 SVJYORGUUFUDKI-UHFFFAOYSA-N 468.601 6.281 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 19972848 HYZUICPJBMORQD-AREMUKBSSA-N 496.615 5.353 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccc(-c2ccccc2)cc1 20152208 KAPPGBBSBJFIMM-UHFFFAOYSA-N 462.958 5.886 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448577 XHGJSDUIDJPQOC-AWEZNQCLSA-N 494.922 5.751 0 40 JKAB CCN(c1ccc(C(=O)N[C@H](C)c2ccc(C)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 20459869 NZSPTELCDPUPQV-LJQANCHMSA-N 468.644 5.423 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20462400 PMSLXHHPJPHSEK-JOCHJYFZSA-N 487.021 5.120 0 40 JKAB CCOC(=O)c1nnc2c(-c3ccc(Cl)cc3)c(C)nn2c1CSc1ccc(C)cc1 20633614 LFAPZQWGPAWKJV-UHFFFAOYSA-N 452.967 5.531 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc21 20766424 FFJGRAFFYYQWMD-UHFFFAOYSA-N 461.370 5.387 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 21595971 JWSVRSVRRYFAIO-UHFFFAOYSA-N 497.422 7.895 0 40 JKAB COc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccccc1Cl 22073702 QDEZDPHFGJISMO-UHFFFAOYSA-N 490.869 6.604 0 40 JKAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 22081768 UIXGAKNALFJCNR-INIZCTEOSA-N 458.990 5.409 0 40 JKAB COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CN[C@@H](C)C34CC5CC(CC(C5)C3)C4)o2)c1 22108478 SENPOJXPSMDEDC-ZCZKMIILSA-N 451.563 5.214 0 40 JKAB COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCc1ccc(C)cc1 22111186 VVFXFANVALNHQT-UHFFFAOYSA-N 462.575 5.256 0 40 JKAB CC(C)Cn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1Cl 22187057 GDGINCGZGXIFOI-UHFFFAOYSA-N 460.390 5.437 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 22427993 PCZGUSGOOTWBPK-AREMUKBSSA-N 494.657 5.411 0 40 JKAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c1 22531225 KOLVJNXHZBJKEZ-LJQANCHMSA-N 487.021 5.780 0 40 JKAB c1ccc(C(c2ccccc2)n2nnnc2[C@H](c2ccc(-c3cccs3)s2)N2CCOCC2)cc1 22611831 RAAIZMNZZGKORG-SANMLTNESA-N 499.665 5.522 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)c1 22755777 XXGFGKJWOGDOHE-UHFFFAOYSA-N 496.057 6.778 0 40 JKAB Fc1ccc(C(c2ccc(F)cc2)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1 22925247 WAOLKOHTHBJFKX-UHFFFAOYSA-N 461.581 5.996 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@H](c2ccccc2Cl)N2CCN(C)CC2)c1C 23292201 RCIMKKUMMKTBET-QHCPKHFHSA-N 454.039 5.607 0 40 JKAB Brc1ccc(-c2nnc(CN3CCCC[C@H]3c3nc4ccccc4s3)o2)cc1 23982701 LBMLEMZQWIYSKS-KRWDZBQOSA-N 455.381 5.836 0 40 JKAB O=C(c1cccc(S(=O)(=O)N2CCCSc3ccccc32)c1)N1CCCSc2ccccc21 24927278 AOCLCYNEESFLLP-UHFFFAOYSA-N 496.679 5.520 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)N1CCCC1 26115554 QTJUZTXMUCQGMW-UHFFFAOYSA-N 479.838 5.406 0 40 JKAB O=C(c1cccnc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 26607892 DREAZDBEZRPZSW-PCTKBASHSA-N 462.380 6.825 0 40 JKAB COc1ccccc1NCc1nnc(SCC(=O)N(C)c2ccccc2)n1-c1ccc(C)cc1C 27753755 PJIPEPQNOFVYNO-UHFFFAOYSA-N 487.629 5.260 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc3c(c2)C[C@@H](C)O3)on1 27792921 IAUFLUXCGDJLPY-OAHLLOKOSA-N 474.538 5.823 0 40 JKAB Cc1ccc(CSc2ncc(Br)c(C(=O)Nc3nc4ccc(C)cc4s3)n2)cc1 27795443 WFEADTJWYKQHFL-UHFFFAOYSA-N 485.432 6.010 0 40 JKAB O[C@@H](CNC[C@@H]1CCCO1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 28296561 XYPVNTBCLNERSY-SVBPBHIXSA-N 476.620 6.258 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c(C)c1 30751315 PYLTWWCVNHCGQK-LJQANCHMSA-N 471.022 5.865 0 40 JKAB CN(C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 32622858 JTDZAWCUESOPFF-LJQANCHMSA-N 465.764 5.250 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc(Cn2cnc(-c3nc(-c4cccc(F)c4)no3)c2)cc1 32974716 DVYBWXMHSRYIGH-UHFFFAOYSA-N 453.477 5.348 0 40 JKAB COc1ccc(NP(=O)(/C=C(\Cl)c2ccccc2)/C=C(/Cl)c2ccccc2)c2ccccc12 33745011 JUPRWYFGEAOLPU-ZFQRDYFNSA-N 494.358 9.013 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1cccc(C)c1C 33752177 BPRUYQAYUMPTFI-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cc(Br)ccc1Cl 34891119 YLQYPVKKWXPNTJ-UHFFFAOYSA-N 489.152 6.782 0 40 JKAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1ccc(Cl)cc1Cl 40050321 QDWXLHXJGDKXAM-UHFFFAOYSA-N 453.369 5.713 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)cc1 44849400 DYUXYJZIXGPCCT-UHFFFAOYSA-N 493.672 8.068 0 40 JKAB Cc1cccc(-c2noc(-c3sc4ncn(CC(=O)Nc5ccc(Cl)cc5)c(=O)c4c3C)n2)c1 49421744 RUJHVVPBVFEJTK-UHFFFAOYSA-N 491.960 5.084 0 40 JKAB CC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc5nsnc5c4)ccc3O)nc2c1 57316155 PFTOJWOPMLMMFN-UHFFFAOYSA-N 489.582 5.455 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(Cl)cc1Cl 57327581 LXPZVPZWWUTKNZ-UHFFFAOYSA-N 457.342 5.001 0 40 JKAB CN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cc(Cl)cc(Cl)c2)=N1 57401448 LQLPDTCDQXWKSW-UHFFFAOYSA-N 457.770 5.012 0 40 JKAB Cn1ccnc1SCc1c(C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)oc2ccccc12 58201282 KISDMYIJOARYDJ-UHFFFAOYSA-N 462.575 5.696 0 40 JKAB CCCCc1ccc(NC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)cc1 64775434 VUGYKSQFBKZFNT-UHFFFAOYSA-N 489.670 5.722 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cnc(Cl)c(Cl)c2)c(C(F)(F)F)c1)c1ccc(F)cc1 69643979 GUFNZOKTGBRMHB-UHFFFAOYSA-N 472.225 6.051 0 40 JKAB CN1CCN(c2ccc(NC(=O)c3cn(Cc4ccccc4)nc3-c3ccc(Cl)cc3)cc2)CC1 69720709 NCIGDUUAUFPODM-UHFFFAOYSA-N 486.019 5.256 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)s1 89481821 JCKYUGSYBGUDAI-UHFFFAOYSA-N 460.669 5.876 0 40 JKAB CC[C@@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccco1 100150341 QXKXSFAVBUABAG-YGOYIFOWSA-N 465.299 5.207 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1 100397677 UTDUNZNSGCGVMQ-ZKESZXJYSA-N 484.596 5.158 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@H]2C(=O)N1c1ccc(Br)cc1 102732028 DXAKBAZQJKEEPE-HKBOAZHASA-N 483.749 5.154 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1ccc(Cl)cc1Cl 138846193 IDEDLYPKNDVHJU-UHFFFAOYSA-N 485.754 6.658 0 40 JKAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O 205749191 WQMDFBXPFCPCGT-BXUJETTOSA-N 493.366 5.705 0 40 JKAB CC[C@@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc(OC)cc1 216455790 YUCDRKMMTCCYFU-JOCHJYFZSA-N 458.967 5.031 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 223122457 DADRSKKURANFRJ-RUZDIDTESA-N 453.026 5.697 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 223181114 NENNQRBLRBXACY-AREMUKBSSA-N 460.643 5.253 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)cc(C)c1C 223185158 LYKLODWNUWTSMG-QUCCMNQESA-N 489.454 5.085 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(C)cc1 223255407 UVZSGBRUWVAEHZ-NDEPHWFRSA-N 472.629 5.239 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCc2ccccc2)cc1 223276429 PSVSVGILAHZOEM-SSEXGKCCSA-N 492.619 5.194 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1c(F)cccc1Cl 223331631 GNPMRTZFWZLALT-IBGZPJMESA-N 491.843 5.573 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccccc1 223399604 LFXTZWPDDDGWCM-ZEQRLZLVSA-N 490.426 6.277 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(CC)cc1 223415512 AZTILKVOMZQDKP-GOSISDBHSA-N 463.449 5.822 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 223422445 RAPXTGSBPSXYGF-AWEZNQCLSA-N 473.803 5.662 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccccn1 223552322 VQETXHMRBDZVCL-DHIUTWEWSA-N 491.414 5.672 0 40 JKAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223703126 GOYXNQSAXOCNSO-RTWAWAEBSA-N 476.385 5.184 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1C 223706021 WOZFEPQDKBAQKI-AMGIVPHBSA-N 490.619 5.376 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F 223764235 BZXDFJDWCBXVRW-IBVKSMDESA-N 464.556 5.062 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC)cc3)o2)cc1 223775689 PJCZIPSJKPDEIR-FTJBHMTQSA-N 471.582 5.926 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n(-c2ccccc2)c1C 223916819 FFASLPKIVVBCBG-VSGBNLITSA-N 481.669 6.041 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 223984853 QKHSZEKFEKDSTL-JWQCQUIFSA-N 471.561 5.147 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1Cl 224005880 HMFSJNXASXHGLN-BJKOFHAPSA-N 492.963 5.571 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccc(Cl)c(C)c1 224211918 OYWLAMHXBQJKEA-UHFFFAOYSA-N 471.984 6.755 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 224347213 JPSHRXRBBRDCRN-RPBOFIJWSA-N 492.069 7.219 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 224446054 YACZQVLADUNLKG-GOTSBHOMSA-N 459.502 5.356 0 40 JKAB CCOc1ccc(C(=O)Nc2c(CC)cccc2CC)cc1COc1ccc(C(C)(C)C)cc1 224526746 WMAFFJWOLTXUCC-UHFFFAOYSA-N 459.630 7.339 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2ccco2)N1c1ccc(Oc2ccccc2)cc1 224632620 XBDSGZZTFNLXIA-WUFINQPMSA-N 492.604 6.494 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1 224688281 CHLLZCVBMLSDFI-VMPREFPWSA-N 494.664 7.276 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 224736255 VEGAUJAODMUZJB-QHCPKHFHSA-N 495.516 6.445 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 224872806 SDRNFJOJVHWFOW-XMMPIXPASA-N 482.983 5.023 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)o2)c1 224905293 KMNHHSFEJSYVOB-DHZHZOJOSA-N 479.580 5.488 0 40 JKAB COc1ccc(CN(C(=O)CCSc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224956718 ULSRVHXRDKFKBO-HXUWFJFHSA-N 454.636 5.044 0 40 JKAB Cc1ccccc1CSCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1 224979533 YJAKHRVLFOTUSO-QFIPXVFZSA-N 452.664 5.137 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1 225056572 ZESHBKSZRWJPKW-SANMLTNESA-N 450.623 5.247 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 225250828 YLRMUPXFQKKGFD-ZWKOTPCHSA-N 481.489 6.116 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 225280898 XNIYKPJJZLGCEZ-LJAQVGFWSA-N 486.656 5.710 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 225307780 XGXIXJQKOHZOFX-CVEARBPZSA-N 469.840 5.911 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1 225524854 JLHNDFOFEYZMCF-SANMLTNESA-N 460.643 5.172 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225605494 KLBXHOQFAODSDB-YADARESESA-N 467.009 5.594 0 40 JKAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225679497 REUCOXAJAAIXDW-VWLOTQADSA-N 486.681 7.112 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 225743780 CEBFMSTVHFEIOP-MHZLTWQESA-N 477.048 5.685 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)ccc1O[C@@H](C)CC 225764036 ZLVFVMQVOHBAIS-SFHVURJKSA-N 457.998 6.535 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2CN(C[C@@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=S)Nc1ccccc1 245239282 HCUKIAODHHOVII-VOPJWOGISA-N 480.718 5.968 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1)C(=O)N1[C@H](C)CCC[C@H]1C 245264617 DNHXEOSGRONDBD-NJYVYQBISA-N 482.738 7.018 0 40 JKAB CC1(C)CC(C(=O)N[C@@H](CCN2[C@H]3CC[C@H]2CC(c2noc(C4CCC4)n2)C3)c2ccccc2)C1 253394010 JLHOEQXYHYKLSO-SDHOMARFSA-N 476.665 5.731 0 40 JKAB CC(C)c1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)c1 257215591 CQUJTROZLPCIME-HVCNVCAESA-N 465.041 6.240 0 40 JKAB Cc1cc(C)c(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(CCc3ccccc3)n2)c1 257286221 PKTUEZPPEFHYSR-UHFFFAOYSA-N 460.961 6.193 0 40 JKAB O=C(O)c1cnc(N2CCCCC[C@H]2c2ccccc2Br)nc1CCc1cccc(F)c1 257322964 WIGPZOWHIBHCNT-QHCPKHFHSA-N 498.396 5.983 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)Nc1cccc(C)c1C 408545793 OKEFBHVJJUIULK-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408563688 NZSCZDQAJPCYQK-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1Cl 408605189 MXPMGEOBLCZUNE-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3c(Cl)cccc3Cl)sc2n1 408617124 BTJWDUWSLLVHOC-UHFFFAOYSA-N 453.420 5.963 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1 408629430 BAXGJTNHRLFGFY-UHFFFAOYSA-N 491.012 5.441 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 408667683 JJOUGOLKMUUVDN-UHFFFAOYSA-N 498.929 5.774 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl 408675055 GEPMEKGAMYOIJY-UHFFFAOYSA-N 483.348 5.259 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(Br)cc2)cc1C 408698103 NQBWEOFFDRXXCQ-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)c1ccc(Cl)cc1 408748444 AJQWDNKFKGVXFZ-UHFFFAOYSA-N 473.406 6.830 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc3[nH]c4ccccc4c3c2)C1=O 408806821 BWCUFAYCOWCVAU-IKEWTAEESA-N 466.630 7.375 0 40 JKAB Cc1cc2c(nc3s/c(=C\c4ccc(-c5cccc(Cl)c5C)o4)c(=O)n32)c(Br)c1C 408984316 MLSZEXKOIDVFHL-GRSHGNNSSA-N 499.817 6.058 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccc(Cl)cc3Cl)sc3c2CCCC3)cc1 409069211 LZEZLOMMGVCPQJ-UHFFFAOYSA-N 459.398 6.747 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1cccc(F)c1 409114829 QLSHGGSKNZQKCY-UHFFFAOYSA-N 478.789 7.140 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)c2ccccc21 409118113 SLZRSHWCSPHWGY-BKUYFWCQSA-N 496.376 6.473 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3Cl)n(-c3cccc(C)c3)c(=O)c2c1C 409120838 VBIGXBWXZGDUEA-UHFFFAOYSA-N 498.073 6.401 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)NCc1ccccc1 409131545 JJDIMVCAPNIVKC-MYYYXRDXSA-N 481.577 5.194 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3F)c3ccccc23)C(=O)N1c1ccccc1 409149185 YSFFWCJSSBKSNV-JLPGSUDCSA-N 458.514 6.100 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3Cl)n2C)cc1Cl 409171782 GTNNTUIAQBRKCC-ZDUSSCGKSA-N 451.379 5.301 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1cccc(Cl)c1 409178583 LMZAMMPPKIMRIH-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)N1Cc1ccccc1 409241988 ZQYNWHLQCHXJCW-YDZHTSKRSA-N 476.363 6.089 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 409249709 OAPGTGWTJHXNPL-OTGIAGGSSA-N 466.386 6.416 0 40 JKAB CCOc1ccc(NCc2cc(Cl)c(OCC(=O)Nc3cccc(C)c3)c(OC)c2)cc1 409258548 VJQUVQKUEFGWDA-UHFFFAOYSA-N 454.954 5.685 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OC(C)C 409353774 RGOQGHZJTDXWAT-CIAFOILYSA-N 459.951 5.445 0 40 JKAB Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1 409354937 BDBWPXNSMOKTED-UHFFFAOYSA-N 467.765 5.919 0 40 JKAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)c4n[nH]c5ccc(C)cc45)CC3)n2)s1 585263620 VZUCPJJEKPTBQC-UHFFFAOYSA-N 460.607 5.439 0 40 JKAB Cc1cnn(CCCOc2cccc(CN3CCC(O)(COc4cc(C)c(Cl)c(C)c4)CC3)c2)c1 585272390 SSNRANALEUCCBH-UHFFFAOYSA-N 498.067 5.337 0 40 JKAB O=C(Nc1nc([C@@H]2CCCN2Cc2ccc(Cl)nc2)cs1)c1ccc(Br)cc1 585295428 ZBNGAIOSTAVEGL-KRWDZBQOSA-N 477.815 5.543 0 40 JKAB Cc1cccc(C(=O)N2CCCCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)c1C 643584722 VXMXKIXZFCKGOO-VPUSJEBWSA-N 462.634 5.782 0 40 JKAB CC(C(=O)N1CCC2(CC1)C[C@H](Oc1ccccc1F)CO2)(c1ccccc1)c1ccccc1 1615526039 NZYGZCCGGXUCLN-DEOSSOPVSA-N 459.561 5.361 0 40 JKAB CC(C)(C)OC(=O)N1CCC2(CCO[C@H]2Cc2cccc(-c3cnc4ccc(Cl)cn34)n2)CC1 2037838301 BQDYWQWFCPUPCQ-QFIPXVFZSA-N 483.012 5.398 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 676477 TXFAMQHLUOSWNQ-CQSZACIVSA-N 471.406 5.010 0 40 JKAB COc1cc(NC(=O)CSc2ccc(Cl)cc2)ccc1NC(=O)COc1ccccc1 693025 OZDNPKKMVGLVFK-UHFFFAOYSA-N 456.951 5.097 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)Nc2ccccc2OC)c1C 778395 OFSRGLYRGLWYBD-UHFFFAOYSA-N 458.923 5.010 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)N[C@H](C)c3ccccc3)cc2c1 879314 YBEHBNBHSKALSO-HXUWFJFHSA-N 471.626 5.565 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1OC 881590 BNFWGYPYPYWJGL-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1 890610 SJWHVIWYCCHIOR-UHFFFAOYSA-N 488.318 6.209 0 40 JKAB COc1ccc(Cl)cc1NC1=C(Sc2ccccc2)C(=O)N(Cc2ccccc2)C1=O 938277 CJBSRIVPRLFCTC-UHFFFAOYSA-N 450.947 5.333 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1cc2ccccc2o1 1094600 FKIQNMRJEIEIIP-UHFFFAOYSA-N 463.518 6.521 0 40 JKAB O=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)Nc1cccc(Cl)c1Cl 1337148 ZHXFZKVSGGTHIA-UHFFFAOYSA-N 465.381 5.017 0 40 JKAB CCc1nc2ccc(C(=O)Nc3nc(-c4ccc5c(c4)CCN5C(=O)C(C)C)cs3)cc2nc1CC 1355569 SFJBYEOIOZZLCV-UHFFFAOYSA-N 499.640 5.676 0 40 JKAB Cc1cccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1 1365087 ZMPOXCDCRSSRJZ-DEOSSOPVSA-N 461.631 5.905 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2nc3c(cc2c1=O)CCCC3 1821101 SERBNMGJXAKJFI-UHFFFAOYSA-N 476.001 5.596 0 40 JKAB Cc1c(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C 1994288 FRCDZBVXZNLSHL-UHFFFAOYSA-N 479.578 6.004 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 2239413 SZDJLHVARCMAHX-QFIPXVFZSA-N 470.506 5.170 0 40 JKAB CC(C)(C)c1ccc(-c2nc3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)cc1 2246778 FGWLQKMDQAISQC-UHFFFAOYSA-N 470.576 7.726 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1cccs1 2255269 XKBNDJNPXFJSNN-RTWAWAEBSA-N 482.993 6.414 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 2256596 IEKVKCRIOBJQTI-ZEQRLZLVSA-N 460.896 5.292 0 40 JKAB COc1ccc2c(-c3cc4ccc(OCc5cccc(C(F)(F)F)c5)cc4oc3=O)cc(=O)oc2c1 2350612 GXWYDDBAZAYIGC-UHFFFAOYSA-N 494.421 6.173 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(F)cc3)sc2c1 2359840 WUCFLPIXNZITNV-JOCHJYFZSA-N 456.498 5.854 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1ccc(F)c(Cl)c1 2399227 ZQIXAJSRMPKKDC-UHFFFAOYSA-N 464.374 6.535 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)c1cccc(Br)c1 2430596 ORWPDYBSLHCLQQ-UHFFFAOYSA-N 488.794 5.977 0 40 JKAB COc1ccc(-n2c(SCC(=O)N[C@@H](C)C(C)C)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2651129 DRNDSIHNADCSNE-SFHVURJKSA-N 466.651 5.493 0 40 JKAB CC[n+]1c(-c2ccc(Br)cc2)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O 2676866 QJCDPYAQTFUHNY-UHFFFAOYSA-O 470.416 5.026 0 40 JKAB COc1ccc(-c2nnc3c4cc5c(cc4n(Cc4ccccc4F)cc2-3)OCCO5)cc1OC 2691918 OBKFGEIYYQJLEF-UHFFFAOYSA-N 471.488 5.179 0 40 JKAB O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1cc(C(F)(F)F)ccc1Cl 2719722 KMZZVHXNZAQRRV-UHFFFAOYSA-N 497.951 5.284 0 40 JKAB O=C1CN(C(=O)c2cc(Br)ccc2Cl)[C@@H](c2ccccc2)c2cc(F)ccc2N1 2724777 YVQFFHYSWFZQHN-NRFANRHFSA-N 473.729 5.426 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3cc(C)ccc3C)nc3ccccc23)sc2c1CCCC2 2756568 FRDPFORUCVPQRP-UHFFFAOYSA-N 484.621 6.888 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)cc4C)c3N2)cc1OC 3012526 KKAFQIXNXIPKNQ-WIYYLYMNSA-N 474.483 5.430 0 40 JKAB COc1ccc(-n2nnnc2-c2cnn(-c3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)cc1 3120423 KRBONFRQQZOTHI-UHFFFAOYSA-N 463.328 5.497 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Sc1ncnc2sccc12)c1ccccc1 3264030 WDEDYWDXWZHFQD-KRWDZBQOSA-N 479.936 6.836 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)CCCN3C(=O)c4ccccc4C3=O)cc12 3318152 OGCCDTVKRRMXPC-UHFFFAOYSA-N 497.503 5.258 0 40 JKAB CCc1ccc(C(=O)CSC2=N/C(=C/c3ccc(OC)cc3)C(=O)N2c2cc(C)cc(C)c2)cc1 3352801 FYDSNQNYIMJXOS-YZSQISJMSA-N 484.621 6.234 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)/C=C/c3c(C)nn(-c4ccccc4)c3C)ccc21 3413183 VZQBEABCGMLQBX-BMRADRMJSA-N 492.579 5.812 0 40 JKAB CCc1c(C)sc2nc(SCC(=O)Nc3cccc(F)c3)n(-c3ccc(O)cc3C)c(=O)c12 3442536 IAPGMLPXMZWFML-UHFFFAOYSA-N 483.590 5.202 0 40 JKAB CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 6162587 NHYNTOHUBCRTFG-JOCHJYFZSA-N 478.706 5.315 0 40 JKAB Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C 6442404 WXRLSHJFOCAWKW-MHZLTWQESA-N 496.659 5.315 0 40 JKAB CC1CCN(C[C@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)CC1 8431988 JIVBIKKIIBGUOP-NDEPHWFRSA-N 474.648 7.221 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(=O)Nc2cccc3ccccc23)C1 8445614 AJRUFNMSWRLHOL-GOSISDBHSA-N 454.595 6.460 0 40 JKAB CSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3cccc(Cl)c3)oc3ccccc23)n1 8614292 GMMGPQYTVQPYNY-UHFFFAOYSA-N 473.341 5.756 0 40 JKAB C[C@@H](CC(=O)Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)C(=O)O 8652225 LXXYVDIURVWJIU-SFHVURJKSA-N 465.553 6.073 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc2S1(=O)=O 8756941 MSDYBVLXLNFVCI-UHFFFAOYSA-N 480.895 6.003 0 40 JKAB COc1cc2cc([C@H]3CC(c4ccccc4)=NN3C(=O)c3ccccc3)c(Cl)nc2cc1OC 8816843 UFUBFXXMKZYJDD-HSZRJFAPSA-N 471.944 5.897 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4F)cc3n2)c(C)c1 8835489 BWTOOKMESVCYSW-UHFFFAOYSA-N 490.608 5.149 0 40 JKAB CCCCCCOC(=O)c1c(N)n(-c2ccc(C(=O)OCCCC)cc2)c2nc3ccccc3nc12 8836545 KXQRSUNTDHXZGR-UHFFFAOYSA-N 488.588 5.850 0 40 JKAB CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 8861745 STONSKLZZRGJLC-UHFFFAOYSA-N 476.989 5.580 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 8874818 WETVZBXLWYQHIF-SZNDQCEHSA-N 485.447 6.776 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2cccc(Cl)c2)o1 8893453 VEKMXCNQDPRMLS-UHFFFAOYSA-N 487.968 6.213 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OCc4ccccc4Cl)cc2)N3)C1 8923120 SHDMBBYBIHAJNF-QHCPKHFHSA-N 468.022 6.176 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc(NC(=O)c2ccccc2)cc1 8965723 XAHQDNWNUMGLNZ-UHFFFAOYSA-N 472.545 5.646 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)NCCc3c[nH]c4ccccc34)[C@@H]2c2cccs2)cc1 9125381 KENNHZGGBZEVEL-BKMJKUGQSA-N 457.599 5.381 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2C2CCCCC2)c1 9127089 QQDMROCKXMWNCZ-UHFFFAOYSA-N 491.661 5.476 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)c1 9193171 RRGFZNJYTDZYQQ-HSZRJFAPSA-N 489.369 6.132 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C)n2)c1 9210991 XRVURHCEUZOMJF-NRFANRHFSA-N 477.314 5.017 0 40 JKAB O=C(c1ccccc1COc1ccccc1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 9245332 QEDJPWGOLILKIQ-UHFFFAOYSA-N 459.933 5.774 0 40 JKAB CC(C)(C)c1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(C(C)(C)C)c1O 9295684 ZVMFBQGFXMCWII-MOSHPQCFSA-N 458.023 6.877 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc3n2C)cc1OC 9327912 XHRJIVGKWGLPHY-UHFFFAOYSA-N 482.458 5.494 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@H]3c2cccc(Cl)c2)cc1 9345202 HZBNEOBNROIFIH-RPWUZVMVSA-N 489.000 6.222 0 40 JKAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccccc1I 9391577 WFWLFHRYYNOFGB-UHFFFAOYSA-N 481.746 5.129 0 40 JKAB Cc1ccc(C)c(Cn2cc(SCC(=O)Nc3cccc4ccccc34)c3ccccc32)c1 9394432 WOAGQJDGFURBJY-UHFFFAOYSA-N 450.607 7.190 0 40 JKAB COc1cccc2c1OC1(CCC(c3ccccc3)CC1)N1N=C(c3cc(C)ccc3C)C[C@@H]21 9461435 ISMGFZYOBVEZFN-VTIINTLQSA-N 452.598 6.910 0 40 JKAB CCN(CC)c1cc(C)nc(Nc2ccc(NC(=O)c3ccccc3Br)cc2)n1 9573405 OGOGGYSSCWMPAK-UHFFFAOYSA-N 454.372 5.390 0 40 JKAB COc1cccc(Nc2nc(NCc3ccccc3OC)nc3c2cnn3-c2ccccc2)c1 9573619 DOPWKRAZDNKXJC-UHFFFAOYSA-N 452.518 5.188 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1cc(Cl)ccc1Cl 9633041 LLIOPVHJKXUGRC-UHFFFAOYSA-N 461.399 6.033 0 40 JKAB CCS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)c1 9707724 ORUWWVQTIBTPJK-UHFFFAOYSA-N 476.579 5.087 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)cc1 9779852 DTVHGUBFNWGJKK-UHFFFAOYSA-N 454.621 5.369 0 40 JKAB Cc1cccc(-n2c(C)nnc2SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1 9877729 XHWASCJJQDPDKC-UHFFFAOYSA-N 492.626 5.042 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(C(C)C)cc2)cc1 10369912 NRTNUBFBEMIFJV-UHFFFAOYSA-N 466.603 5.499 0 40 JKAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 10434097 XRZVEGLZZHTCNL-QGZVFWFLSA-N 458.967 5.234 0 40 JKAB CCc1ccc(-n2nc(C)c(=O)c(-c3ccc(OC)cc3)c2NC(=O)c2ccc(OC)c(OC)c2)cc1 11692026 OKIODRJCMHHNGG-UHFFFAOYSA-N 499.567 5.048 0 40 JKAB CCCCOc1ccc(C(=O)N(CCN(CC)CC)c2nc3c(C)c(C)ccc3s2)cc1 12140893 AYCBRQAHKJDWFU-UHFFFAOYSA-N 453.652 6.081 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cccc(Oc3ccccc3)c2)n2ncnc2N1 12289293 GFQMDTHAZYMFNN-RUZDIDTESA-N 451.530 5.615 0 40 JKAB O=S(=O)(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cccc2cccnc12 12375245 AOAKZCLAMDIYAV-UHFFFAOYSA-N 486.397 5.259 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccc1F 12476047 ONCXNEDIVXPRJQ-MHZLTWQESA-N 494.632 5.657 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2Cc2ccccc2)c1C 12492815 LLSAAZLMIGEUOG-UHFFFAOYSA-N 492.048 5.940 0 40 JKAB O=C1CCCN1CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1C(F)(F)F 12521505 USVDZUBNHHSRFA-UHFFFAOYSA-N 452.889 5.279 0 40 JKAB CCc1noc(CSc2nnc(-c3cc(Cl)ccc3OC)n2-c2ccc(OC)c(Cl)c2)n1 12608252 GAPVYFUFLUKMPW-UHFFFAOYSA-N 492.388 5.496 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(C)Cc3ccccc3OC)nnc2-c2ccccc2)cc1 12608378 PFEUQDUEPOKZMT-UHFFFAOYSA-N 488.613 5.092 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N(c1ccccc1)C(C)C 12651737 MGYWLFKJCDKYIM-UHFFFAOYSA-N 484.641 6.110 0 40 JKAB COc1cc(NC(=O)c2cc(-c3ccccc3C(F)(F)F)nc3onc(C)c23)cc(OC)c1OC 12768619 NEIUNEOBMRIJPM-UHFFFAOYSA-N 487.434 5.495 0 40 JKAB Cc1cc(Br)c(NC(=O)CN(C)Cc2nc3ccccc3s2)c(Br)c1 12789389 YCTCPBCOHVAOOO-UHFFFAOYSA-N 483.229 5.200 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nn(-c4ccc(Cl)cc4)c(=S)s3)[nH]c(=O)c2c1C 12996181 GJKPCHZGJQHGIT-JTQLQIEISA-N 467.066 6.085 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2Cl)cc1 13026530 JKJKCWRWAHCDAV-HSZRJFAPSA-N 452.938 5.389 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1 13040745 YTMQJFGRSSYYQX-UHFFFAOYSA-N 489.641 6.727 0 40 JKAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 13150144 OJGNKQDVLQVWFF-UHFFFAOYSA-N 474.310 5.371 0 40 JKAB O=C(NCCCCCCNC(=O)Nc1ccc2ccccc2c1)Nc1ccc2ccccc2c1 13302704 HAUHTXIBWIJHTL-UHFFFAOYSA-N 454.574 6.497 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1Cl)Cc1cc2cc(C)ccc2[nH]c1=O 13494896 FQBZQBVWDQGKRQ-XMMPIXPASA-N 493.055 5.775 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498177 ZQFVCYJAVLOHTP-AREMUKBSSA-N 480.605 5.662 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498645 QRUMXSNTOILEPY-VWLOTQADSA-N 478.641 5.170 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13499671 VBSIUVMVYJARJU-HHHXNRCGSA-N 498.675 6.099 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCCC1)C(c1ccccc1)c1ccccc1 13522165 BJVOSDGHXSOZPM-MHZLTWQESA-N 454.614 5.385 0 40 JKAB CCCCCCn1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nnc1-c1c[nH]c2ccccc12 13526961 BXMGBTUOOCLUJJ-UHFFFAOYSA-N 476.690 6.884 0 40 JKAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)ccc1Br 13683654 VOUKWHRTEZILLQ-KRWDZBQOSA-N 467.363 5.266 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 13751930 IQTNBDIBQJWJTD-OAQYLSRUSA-N 464.027 5.129 0 40 JKAB COc1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1 13960742 ODPLRXZJCXJKHR-UHFFFAOYSA-N 478.206 7.888 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 14270579 ZQNLAXREBYILRL-UHFFFAOYSA-N 457.342 5.632 0 40 JKAB Cc1cc(O[C@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(C)c1Cl 14399117 OWVJCKGAVILLAR-JOCHJYFZSA-N 463.021 5.658 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 15911453 IWUPJRDIWPSPPL-HSZRJFAPSA-N 497.542 5.716 0 40 JKAB CCOc1cc(CNCc2ccccn2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16688555 VLUMLPAHDZTPRF-UHFFFAOYSA-N 496.232 6.418 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)c(C)c1 16994041 ZWEUDCGAVJSHQL-UHFFFAOYSA-N 486.572 5.662 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3cccc(Cl)c3)no2)n1Cc1cccs1 17200752 ZRLQJRYBMZRURR-UHFFFAOYSA-N 466.975 5.502 0 40 JKAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3o2)cc1 17270294 ZHZYCHQSKHMDNU-UHFFFAOYSA-N 477.586 5.558 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)cc2)cc1 17446741 CRPQNZCUQQKVBF-UHFFFAOYSA-N 471.582 5.058 0 40 JKAB O=C1C2[C@@H](c3ccccc3)N(CN3[C@H](c4ccccc4)C1[C@@H]3c1ccccc1)[C@@H]2c1ccccc1 19300839 GQEOESVBSCGECK-BABNNPPLSA-N 456.589 6.355 0 40 JKAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1cc(Cl)c(Cl)cc1Cl 19869134 FYYKFMZCGBHZIL-UHFFFAOYSA-N 485.751 5.600 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(F)ccc2C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 20013440 NZPYBBIKXCVTLB-UHFFFAOYSA-N 468.594 5.197 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1 20411222 CNANJURVLINRND-UHFFFAOYSA-N 479.374 6.950 0 40 JKAB COc1ccc([C@@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 20485496 RTYLJYZKDCZOIU-WGDIFIGCSA-N 481.017 5.614 0 40 JKAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 20489913 HHPCMUAAFWMRBD-RUZDIDTESA-N 460.574 6.041 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 20528710 JANRRAGVKDZQIR-VGOFMYFVSA-N 490.003 5.028 0 40 JKAB CN(C(=O)CSc1nc2ccc(NC(=O)c3cccc(Cl)c3)cc2s1)c1ccccc1 20894857 FSXOGNBCRFHDKB-UHFFFAOYSA-N 468.003 5.957 0 40 JKAB CCOC(=O)C1=C(c2ccc(F)cc2)Nc2nc3ccccc3n2[C@H]1c1cccc(Br)c1 21005767 NVHGWZYJHVFURC-QHCPKHFHSA-N 492.348 5.927 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22428055 WVFSZYZAJKSHJT-DEOSSOPVSA-N 450.604 5.075 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430440 RXMRBCXHMQTLEN-RUZDIDTESA-N 464.631 5.383 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)n(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)n2)cc1 22567832 SJPWPRYTDMFHJP-UHFFFAOYSA-N 460.459 6.892 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2ccc(C3SCCCS3)cc2)N2CCCCC2)cc1 27668127 HOGCQTFIXQWPHZ-HSZRJFAPSA-N 456.677 5.521 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(Cl)c2)c1=O 28538937 QZWVPBOSOFXBGN-UHFFFAOYSA-N 451.777 5.110 0 40 JKAB CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 30751304 OFSGMSBUWQFQNM-KRWDZBQOSA-N 472.994 5.670 0 40 JKAB Cc1ccc(F)cc1NC(=O)Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O 32747340 ALVCSUVVGPKAJU-UHFFFAOYSA-N 496.633 5.259 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1 33010738 SITVIVHADKOSMU-UHFFFAOYSA-N 492.670 5.167 0 40 JKAB CCc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)cc1 33018282 ZDMKSXXOXJYRGD-UHFFFAOYSA-N 476.627 6.542 0 40 JKAB COc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCc1ccc(Cl)cc1 33692451 RSTCHYFWTMEVBM-UHFFFAOYSA-N 468.844 6.098 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 33891932 ZCDBJBSLQVYMOI-UHFFFAOYSA-N 452.786 5.127 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)o1 34909597 DLGSQTDTTSIEMW-CIAFOILYSA-N 467.474 5.021 0 40 JKAB O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)SC1=S 35039654 KDWISFFZTLOVMX-UYRXBGFRSA-N 454.960 5.075 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)cc1 35047624 DIWPHWXMASNSSP-NBCNXNJRSA-N 486.399 5.269 0 40 JKAB O=C(Nc1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Br)c1)c1cccc(Cl)c1 35684155 LMWRDCUJIPXYRU-UHFFFAOYSA-N 496.752 5.188 0 40 JKAB Cc1cc(C(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)cc(S(=O)(=O)N(C)C)c1C 40157884 IVRMOUMDZOKABQ-UHFFFAOYSA-N 465.619 5.353 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)cc1 40717306 FYPOZMYDGVKEDZ-UHFFFAOYSA-N 473.598 6.336 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(OCc3ccc(C)cc3)c2)n2ncnc2N1 40916328 MAWNOOOKJPAPEL-MHZLTWQESA-N 479.584 5.710 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)CC[C@@H](Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1 41107688 CNIDJXPWIUNTFB-HSZRJFAPSA-N 495.588 6.258 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)c1C 54072978 NSDZUQOGELDUMF-RUZDIDTESA-N 490.604 5.656 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(-c3ccccc3)c[nH]c2c1=O 57523017 OHKSWBUHRZDHPV-UHFFFAOYSA-N 460.603 5.539 0 40 JKAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 59677970 FZDXOKHPRPEFTQ-DBXPASCUSA-N 496.632 5.075 0 40 JKAB Cc1nn2c(N)c(-c3nc(-c4ccc(Br)cc4)cs3)nnc2c1-c1ccccc1 72461589 AUOGPLJAVHGZOL-UHFFFAOYSA-N 463.364 5.235 0 40 JKAB O=C(NC[C@H]1CCCO1)[C@@H](Sc1ncc(-c2ccccc2)n1-c1ccccc1)c1ccccc1 80338772 LBWGKURCGJVFJO-RSXGOPAZSA-N 469.610 5.668 0 40 JKAB CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 95949896 OAWZVIXONSQALS-KSRGRTODSA-N 482.749 7.920 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2ccc(OCc3ccccn3)cc2)S1 96117163 UFQMHRUCSVCBSM-DENIHFKCSA-N 464.591 5.167 0 40 JKAB CC(=O)N1CC2(CCN(C(=O)c3ccc(-c4cccs4)cc3)CC2)c2cc(Cl)ccc21 96156925 KAMLFZJAMLMZAE-UHFFFAOYSA-N 450.991 5.609 0 40 JKAB C[C@@H]1CCCN(S(=O)(=O)c2nc(-c3ccc(Br)cc3)oc2-c2ccc(Cl)cc2)C1 98086559 WYFGSLOXFIQTCD-CQSZACIVSA-N 495.826 5.845 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)c(C)c1 101138660 VFGVPJFOWZWFSG-CYXNTTPDSA-N 454.570 5.652 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=O)N(c4ccccc4)[C@@]2(C)Oc2ccc(Cl)cc23)c(C)c1 101353220 BJHBCTDJKMEQTF-UMFSSWHCSA-N 461.949 5.591 0 40 JKAB CC(C)C(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(Cl)cc1Cl 102863900 SQJJJFGXEDMEPJ-HSZRJFAPSA-N 457.401 7.442 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cc(Br)ccc3OCc3ccccc3)C2=O)cc1 106701241 IMPQZHCXQUOYKM-UCQKPKSFSA-N 494.410 6.573 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4oc(-c5ccc(C)c(Cl)c5)nc4c3)o2)cc1C 108214271 AGZQAPLFNFSJSZ-UHFFFAOYSA-N 456.929 7.586 0 40 JKAB CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)c1 112255867 ZKPXOZJUTRJCRM-SRPPIYJJSA-N 489.571 5.652 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 138019397 AGRBXYOKGGLLPH-HPQIJTKRSA-N 470.528 5.238 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Cl)c1OCc1ccc(Cl)cc1 205657775 AHOLGFOJXNTOGM-FYJGNVAPSA-N 468.336 6.316 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 222502594 UAOTXNAIZZFRBP-FDDCHVKYSA-N 477.070 5.304 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 222608944 PXPYFKTZDYBLRU-NRFANRHFSA-N 495.458 5.153 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 222754775 YLWPOOJEIUDEJU-QHCPKHFHSA-N 495.516 6.175 0 40 JKAB O=C(NCc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 222784202 QBYUZMFDAOWFNP-UHFFFAOYSA-N 491.440 5.005 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 222786201 TUXQNSOHMUQEKR-INIZCTEOSA-N 467.462 5.559 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 223066255 LMXIOVVNWCIWJP-DLBZAZTESA-N 451.394 5.013 0 40 JKAB O=C(NCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223074255 KFHZSVDUXZJBKO-LJAQVGFWSA-N 478.592 5.022 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1C1CCCCC1 223108597 ZOBFUJDTECFPEO-XZOQPEGZSA-N 481.463 5.940 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223470199 XEJVFGSJSLPKHM-XZOQPEGZSA-N 479.531 5.459 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 223559980 TVXZQJXFTBROCE-QFIPXVFZSA-N 458.668 5.646 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1F 223709592 GJJJCHWKXNLHIR-FNZWTVRRSA-N 464.556 5.062 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c1 223889813 LAUHAGWSPMRFAW-UIOOFZCWSA-N 453.615 5.424 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 223897701 QQOZEGJSXXHSMJ-QHCPKHFHSA-N 493.475 6.219 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)cn2)C1 223916411 DOACLFAYVSTDHO-IAGOWNOFSA-N 455.027 5.964 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223995833 LKNKAMXIVQRWTJ-SANMLTNESA-N 484.533 5.181 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)Cc1c(Cl)cccc1Cl 224197756 UXUAQMMLOWEIFF-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3)o2)cc1 224215310 NYFQVBUBFJYVHZ-RPWUZVMVSA-N 490.426 6.590 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 224346229 QLUVTRRHUWOILY-UIOOFZCWSA-N 473.045 6.574 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 224379266 ZPWXNUCRIHYPMQ-FTJBHMTQSA-N 471.651 7.126 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 224699766 KMMGGEWMRGYRRX-SANMLTNESA-N 465.037 6.005 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225128711 UFKJLAVCTLLKFJ-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 225150299 OSDZFJFXMVSPTF-DCFHFQCYSA-N 456.586 5.853 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225168536 RBEIOIBFWIAFBE-OALUTQOASA-N 459.030 5.348 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 225198406 PFJWYLVOYOGEBO-KRWDZBQOSA-N 472.994 5.257 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 225254875 LPBVRYCKMROVNV-NRFANRHFSA-N 451.007 5.046 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 225272865 XMIWYCABDDVSGU-ZWKOTPCHSA-N 481.489 5.949 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 225306889 UDZFODZSBAGULG-IAGOWNOFSA-N 495.447 5.275 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(CC)cc1 225363726 CAWYLNJVIUXBQJ-GDLZYMKVSA-N 486.656 5.493 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225516696 VMHMWMJOPFGANY-SSEXGKCCSA-N 476.620 5.595 0 40 JKAB Cc1ccc([C@H](NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c2ccccc2)cc1 225560060 VEJHRIXONYIONP-HHHXNRCGSA-N 464.631 5.064 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 225627624 MMZANXMUVUKCTE-OAHLLOKOSA-N 471.425 5.308 0 40 JKAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)Nc1ccc(OCc2ccccc2)cc1 225832055 DPZBOZHVRMMYHS-UHFFFAOYSA-N 475.548 6.554 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4csc(C)n4)c3)cc2)c1 226084733 MDBWLWDHGUKZQQ-UHFFFAOYSA-N 493.610 5.245 0 40 JKAB Cc1nc2cc(C(=O)N3CCC[C@@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)ccc2s1 257208181 BLBPLRHEWIWYIS-LJQANCHMSA-N 481.543 6.705 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3cccc4cnccc34)CC2)cc1NCc1ccncc1 257264001 LSKWPFOQHHYPFY-QHCPKHFHSA-N 464.613 6.035 0 40 JKAB O=C(c1ccnc(Cc2ccccc2F)c1)N1CCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257326210 WWGZQBPACWGALA-RUZDIDTESA-N 459.496 5.507 0 40 JKAB CC[C@@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(C)ccc1C)S(C)(=O)=O 260762221 GZGAYYGLNHQCKA-VXKWHMMOSA-N 472.651 5.047 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1NC(=O)c1cccc(Cl)c1 408559445 XDILDBWVOGSLQQ-UHFFFAOYSA-N 479.385 5.754 0 40 JKAB Cc1cccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 408581346 WGXCDDNEOFHTOM-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Cl)cc3Cl)cc2Cl)cc1Cl 408609873 PFXVDPLAYAKVGI-UHFFFAOYSA-N 484.210 7.238 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 408628508 YHTIKOSIBPMVOP-GOSISDBHSA-N 491.440 5.326 0 40 JKAB COc1cccc(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(=O)(=O)c2ccccc2)c1 408629876 JOPIPSJJBLNWBM-UHFFFAOYSA-N 498.910 5.201 0 40 JKAB O=C(O)/C(=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)Sc1nc2ccccc2[nH]1 408633913 NIJMTOPCJSPMAS-FMCGGJTJSA-N 494.403 7.091 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cccc4ccccc34)cc2)c1 408645913 MOXTUTUDJAQHFT-UHFFFAOYSA-N 496.563 6.150 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 408666272 GZNSSGFEKOVKQN-UHFFFAOYSA-N 475.342 5.768 0 40 JKAB O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408703238 PDIPTBDGGAUMFV-UHFFFAOYSA-N 478.492 5.304 0 40 JKAB Cc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1Cl 408703986 HVMCVENZLCCUAA-DEOSSOPVSA-N 471.409 6.328 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704046 JAOKOEDWQDKPBX-DEOSSOPVSA-N 466.946 5.095 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1cccc(C(=O)N(C3CCCCC3)C3CCCCC3)c1)C2=O 408721613 JYSBFJXTBHVHGR-PWUYWRBVSA-N 464.650 6.110 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2s1 408751082 WFECZEWSJMFMJC-IAGOWNOFSA-N 483.615 5.165 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)N(CC(=O)OC)C2=S)cc1 409070892 NOCIPFLGEWJVNR-STZFKDTASA-N 480.973 5.310 0 40 JKAB Cc1ccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)c(C)c1 409113440 GAMKMYYGWVZMFS-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB Clc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1 409181142 XRQMGQUAMJLDPT-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB COc1ccc(C(=O)[C@H](OC(=O)c2cccc(NC(=O)c3ccc(C)cc3)c2)c2ccccc2)cc1 409182393 LGVIIPRRNXAFLS-MUUNZHRXSA-N 479.532 6.037 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 409268438 TZHWBLSASYLAOY-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1 409327243 IOALQDMJVCQQMH-YQNUULROSA-N 489.391 5.301 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=S)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 409331907 DZCCEWQGQJWDMN-HXUWFJFHSA-N 472.617 7.112 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)c1C 409348076 OUTDTRSYAHOTBN-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(Cl)c(C)c3)[C@](O)(C(F)(F)F)[C@@H]2C1 409353406 KFZHJHQDOLFMJH-IUSZMWJPSA-N 460.924 5.329 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)ccc1OC(C)C 409366982 ZCISWQMYJVPLOZ-UCQKPKSFSA-N 476.554 5.311 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(F)cc2F)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562592 ULVULWQQJHLXAG-QHCPKHFHSA-N 492.566 5.353 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CN3CCC[C@@H]3Cc3c(C(=O)O)sc4ccccc34)n2)cc1 2037873629 OAPKBSLUOIAQHR-GOSISDBHSA-N 491.638 5.677 0 40 JKAB Cc1ccc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@@H]3c3ccccc3)CC2)cn1 2037978447 WOASBYNWGLPQTA-NDEPHWFRSA-N 454.618 5.102 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(OC)c3)n2Cc2ccccc2)cc1 916429 ZWXSWUBNEKNFQK-UHFFFAOYSA-N 488.613 5.207 0 40 JKAB Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)ccc1Br 1095935 VGDDANYGJOXIBL-UHFFFAOYSA-N 480.387 5.187 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)cc1 1377354 STJNJQWJDGBDFU-ZDUSSCGKSA-N 451.617 5.627 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1c(S(=O)(=O)c2ccccc2)cnn1-c1ccccc1 1390145 WDFYTWHOJDAYKY-UHFFFAOYSA-N 457.580 5.804 0 40 JKAB Cc1cc(C)c2c3ccccc3n(CCNC(=O)C[C@H]3[C@H](c4c(C)[nH]c5ccccc45)C3(C)C)c2n1 1404471 AOFRJTQEOJQTDE-MUAVYFROSA-N 478.640 6.542 0 40 JKAB CCCCCSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 1743343 HLPIGWYGXIXDPX-UHFFFAOYSA-N 458.671 6.999 0 40 JKAB CCCCCOc1ccc(/C=C/C(=O)Nc2ccc(I)cc2)cc1OC 1799582 KBFHDVUPXANADX-NTUHNPAUSA-N 465.331 5.521 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1 1865086 AGWNJXSDVORLRP-FMIVXFBMSA-N 489.358 7.615 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCCCCN1C(=O)c2ccccc2C1=O 1924981 PSAWKEBBOJRWJN-UHFFFAOYSA-N 490.581 5.387 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2sc(C)c(-c3ccccc3)c2c(=O)n1-c1ccccc1 1927670 AZMDWXQYRYZKNX-UHFFFAOYSA-N 497.645 6.462 0 40 JKAB O=C(Oc1ccc([C@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc1)c1cccc(Br)c1 2053254 VXYJGOBSPYWDSX-FQEVSTJZSA-N 483.387 5.463 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 2201065 PZWVVGCXMCWXIX-UHFFFAOYSA-N 488.922 6.337 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(Br)cc2)cc1 2352524 ZVNPPSBVVZGLNV-UHFFFAOYSA-N 499.459 5.721 0 40 JKAB CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)cc1 2415939 GFLDESQVUUEMKA-UHFFFAOYSA-N 490.614 5.522 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccccc3Cl)n3nc(NC(=O)COc4ccccc4)nc3N2)cc1 2433353 KUTOZWNONXJLHE-DHIUTWEWSA-N 489.963 5.104 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1cccc(Br)c1 2446708 HKSBMPJWGTTXAO-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB Cc1ccc(-c2cn3c(C(=S)Nc4ccc(F)cc4)c(-c4ccccc4)c4c3n2CCCC4)cc1 2626659 ZSFSPTOHARJGAP-UHFFFAOYSA-N 479.624 7.646 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)N2CCN(c3ccccc3)CC2)cc1 2663038 WTZDTENRTGTHPQ-UHFFFAOYSA-N 453.611 5.677 0 40 JKAB CCOc1ccc(-c2nnc3c4cc5c(cc4n(Cc4ccccc4F)cc2-3)OCCO5)cc1 2693388 AVCJBXPXOSXCHD-UHFFFAOYSA-N 455.489 5.560 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C)c4C)n2)Cc2ccccc2O3)cc1 2699088 YCJXRFPBMCXHEI-UHFFFAOYSA-N 467.594 6.496 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1)Nc1ccc(F)c(Cl)c1 2713447 AAVGZJFMRSUNDN-UHFFFAOYSA-N 479.920 5.655 0 40 JKAB CCOc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cccc(C)c2O3)c1 2716022 CNXOSIJSACNXFY-UHFFFAOYSA-N 483.593 6.278 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccc(Cl)cc3C)[C@H]2c2ccc(OCC)cc2)cc1 2762117 ICDWBNQWXXMQQM-JWQCQUIFSA-N 479.960 5.759 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2769279 MKGVOCTYHKJZMS-UHFFFAOYSA-N 461.241 5.488 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)/C(=C/c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1 3211635 BXUHGAMBTTXAAH-FCIOZCPLSA-N 481.542 7.473 0 40 JKAB CN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1Cl 3249923 XLQZYCVNGYHDLP-UHFFFAOYSA-N 458.341 5.388 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C[C@H](O)COc1ccc2oc3ccccc3c2c1 3260065 PNVMBVZVAWSCQV-QHCPKHFHSA-N 485.967 6.322 0 40 JKAB O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)NCc1ccco1 3270682 MVHKHFRTBPPVOA-UHFFFAOYSA-N 479.608 5.177 0 40 JKAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccccc1Cc1ccccc1 3397382 MPAKJIHCOVTKCH-UHFFFAOYSA-N 498.604 5.290 0 40 JKAB O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1sc2cc(Cl)ccc2c1Cl 3421044 PHPLZYJNQQFTLZ-UHFFFAOYSA-N 461.351 5.788 0 40 JKAB CC(=O)O[C@@H]1C[C@H]2[C@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]2[C@@]2(C)CC[C@H](O)C[C@]12O 4273511 ZAEXAXAPTAFPCD-FZZIJYFSSA-N 462.715 6.125 0 40 JKAB O=C(Nc1cccc(-c2ccccc2)c1)N1CCN(C(=O)Nc2cccc(-c3ccccc3)c2)CC1 4783229 IQQBOFWGDHWBNC-UHFFFAOYSA-N 476.580 6.402 0 40 JKAB CC(C)(C)c1ccc(OCCn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)cc1 5944459 DDHYORMPCLPUOI-UHFFFAOYSA-N 468.313 6.525 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6135505 VWFCCYYVQYISSC-UHFFFAOYSA-N 499.636 5.835 0 40 JKAB Cc1cc(C)c2nc(-c3cccc(Cl)c3)c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2c1 8383529 GOANSNOZHWWXEZ-UHFFFAOYSA-N 493.006 8.525 0 40 JKAB O=c1c2c3c(sc2nc(SCc2cccc(Cl)c2Cl)n1-c1ccccc1)CCC3 8432313 BFNXGCRQWLGTNZ-UHFFFAOYSA-N 459.423 6.535 0 40 JKAB COc1cccc(OCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)c1 8440578 SIMFTQKRDWWUFM-UHFFFAOYSA-N 478.617 7.386 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)NC3CCCCC3)nnc2-c2ccccc2Cl)cc1 8752734 ZOEYFZHCLGXUIO-MRXNPFEDSA-N 471.026 5.526 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8758981 QGJGBYMSVSWSGF-SFHVURJKSA-N 475.951 5.843 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c(C)n1Cc1cccs1 8824983 ZVNWUYDADPJZJU-UHFFFAOYSA-N 499.665 5.892 0 40 JKAB O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1cccc(Br)c1 8831899 PJSPVWZVONAYGM-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)n2)cc1 8832066 PZTYCTCJRWHXNY-UHFFFAOYSA-N 455.333 6.094 0 40 JKAB CCc1ccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1 8832134 UNHBIFITODUAEQ-UHFFFAOYSA-N 468.294 5.914 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)cc1OCCC 8867897 KFRBGTUGZIBTBE-MRXNPFEDSA-N 473.957 5.682 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)c1 8896590 BBJGEBXQXKENOW-INIZCTEOSA-N 487.691 5.160 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(=O)c2cc(CC)ccc2o1 8917651 GVRVCJHGCPBQHW-UHFFFAOYSA-N 461.539 5.821 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccccc4Cl)c(OC)c2)N3)C1 8928007 VJGKHPSXXCTKFQ-JOCHJYFZSA-N 498.004 5.436 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1 9063329 JIGYGKTUNDJDOX-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1 9209449 GTDBBHPYECOOGD-UHFFFAOYSA-N 478.470 6.331 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1Cc1c(F)cccc1Cl 9233100 CUWAXSHIAYEQLU-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB COc1ccc2c(c1)c(C(=O)COc1cc3oc(=O)c4c(c3cc1Cl)CCC4)c(C)n2C 9293372 BSJXCHVIDHVSSV-UHFFFAOYSA-N 451.906 5.006 0 40 JKAB c1ccc(Oc2cccc(-c3nc(-c4ccccc4)c(-c4ccc(-c5ccccc5)cc4)[nH]3)c2)cc1 9310163 VCDMZORSTUWZSX-UHFFFAOYSA-N 464.568 8.870 0 40 JKAB C[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccc2c(c1)OCO2 9365978 NSIGPBLBIVAJFU-INIZCTEOSA-N 484.647 5.134 0 40 JKAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 9377082 ZAXRDWRPKCWJAD-UHFFFAOYSA-N 478.552 5.226 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)NC1CCCC1 9394575 MNROZNJBUDUORT-UHFFFAOYSA-N 489.563 5.241 0 40 JKAB CCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)c1 9409158 PMNMUNJMCQEELD-MHZLTWQESA-N 453.542 5.359 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3cc(C)cc(C)c3o2)c1 9426162 PYBNDAOZROUDLR-UHFFFAOYSA-N 495.988 5.909 0 40 JKAB COc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2Cl)cc1 9443618 XDOXTSSUSZTQQJ-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 9478312 HXGAEPMXTBKSNN-UHFFFAOYSA-N 471.797 5.568 0 40 JKAB Cn1c(SCC(=O)c2ccc(Br)s2)nnc1-c1ccccc1Br 9614330 JJJKPMGHRVZPDY-UHFFFAOYSA-N 473.215 5.044 0 40 JKAB C[C@H](OC(=O)CCc1nc2ccccc2s1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9663916 XTKBPSGUSIFTLB-NSHDSACASA-N 456.873 5.472 0 40 JKAB CCC(=O)N(c1nnc(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)s1)C1CC1 9671642 JJODDEPOEAUUSM-NRFANRHFSA-N 466.632 5.532 0 40 JKAB CN(C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1)[C@H]1CCCc2ccccc21 9872354 FJAKAAZGWHDGIY-NRFANRHFSA-N 483.037 5.474 0 40 JKAB COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCc1ccccc1Cl 9891859 JTQSIGUZCYKPAC-UHFFFAOYSA-N 482.964 5.075 0 40 JKAB COc1cc(Cl)c(C)cc1Nc1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccccc12 9908885 MXEWIYFNXFFMGC-UHFFFAOYSA-N 493.976 5.133 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1 9968628 PODANWJWNCARIP-UHFFFAOYSA-N 461.635 5.451 0 40 JKAB Cc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)cc1 9969219 VWUDPGJZZOXRRX-UHFFFAOYSA-N 477.615 5.216 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCO2 10003012 RTAIVUAPMWTGQE-UHFFFAOYSA-N 465.918 5.312 0 40 JKAB Cc1cccc(CCCNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 10110669 SHSYBYXLSPJVIS-UHFFFAOYSA-N 491.440 5.246 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)S(C)(=O)=O)c1 10333835 DMGTYBKRHNUVDW-UHFFFAOYSA-N 462.493 5.232 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCSc3ccc(Cl)cc3)c2C)cc1 10370683 QHQJTSKTXJTRQL-UHFFFAOYSA-N 475.035 5.280 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccco3)=NN2C(=O)C(C)C)cc1 10434534 STNSVYMZAXKINY-DEOSSOPVSA-N 454.530 5.475 0 40 JKAB CC(C)c1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)CC(c2ccccc2)c2ccccc2)n1 12007886 WLDRXODPODUBBJ-UHFFFAOYSA-N 493.567 5.500 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(C(=O)OC)cc2)cc1 12195908 VXZMKGFYWAMJEN-ILBGXUMGSA-N 462.933 5.768 0 40 JKAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccc2Cl)cc1 12411893 MMGFZFDENMNUJC-QHCPKHFHSA-N 494.016 5.270 0 40 JKAB CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1OCC 12412144 KUWOHUAQKUGYSH-NDEPHWFRSA-N 496.611 6.378 0 40 JKAB CC[C@@H](C(=O)Nc1cc(C)nn1-c1nc(-c2ccc(OC)c(OC)c2)cs1)c1ccccc1 12442292 OTOVVRLYIZBKAI-LJQANCHMSA-N 462.575 5.454 0 40 JKAB Cc1ccccc1NC(=O)[C@H](C)Sc1ncc(-c2ccc(F)cc2)n1CC(=O)N1CCCCC1 12474738 YLJDQJZZMTTWNK-IBGZPJMESA-N 480.609 5.129 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)c(OC)c1 12476660 FNIBJHNAGJIQIJ-AREMUKBSSA-N 496.629 5.120 0 40 JKAB CCOc1c(Br)cc(C(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)cc1OC 12540536 WIOBEDNTZMDTEH-QFIPXVFZSA-N 480.362 5.252 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)c(Br)c1 12629888 HFBUINVYWXUSPX-UHFFFAOYSA-N 467.363 5.644 0 40 JKAB Cc1ccccc1CN(C)C(=O)CSc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)[nH]1 12816418 DPFBCAOCHABHNQ-UHFFFAOYSA-N 467.591 5.158 0 40 JKAB O=C(CCSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccccc1F 12825065 KPELMLZYSHCCRR-UHFFFAOYSA-N 456.930 5.500 0 40 JKAB Cc1ccc2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc(-c3ccc(F)cc3)nc2c1 13084705 CZHSLTKIFUUQGE-UHFFFAOYSA-N 461.606 5.921 0 40 JKAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)COc1ccc2oc3c(c2c1)CCCC3 13096907 MCTBLMGYYNPFAQ-UHFFFAOYSA-N 489.399 5.875 0 40 JKAB O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 13304626 VQVCRYRVSAGKKM-UHFFFAOYSA-N 484.002 5.344 0 40 JKAB CCOc1cc(-c2noc(CCCC(=O)Nc3cccc(C)c3)n2)cc(Br)c1OC 13494725 RAPZDTDWUUMTTE-UHFFFAOYSA-N 474.355 5.176 0 40 JKAB CC(=O)c1cccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 13502307 GZMJZUJOFPSEJW-SANMLTNESA-N 473.548 5.260 0 40 JKAB CCCCc1nc2cc(NC(=O)NCc3ccccc3)c(C)nc2n1Cc1ccccc1Cl 13509709 DEHZNNDLNBRTRY-UHFFFAOYSA-N 461.997 6.106 0 40 JKAB O=C(NC[C@@H]1CCC[C@@H](CNC(=O)c2cccc3ccccc23)C1)c1cccc2ccccc12 13576445 MBVNNLUJOODMLS-FGZHOGPDSA-N 450.582 5.959 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 13668397 YWDRJVIKHYWQDN-HXUWFJFHSA-N 499.076 6.019 0 40 JKAB Cc1cccc(CCCNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 13670367 NCIPJRQQINGXCO-UHFFFAOYSA-N 464.631 5.063 0 40 JKAB O=C1NC(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)N1 14010037 HEFYXNFIQPDQGO-RZNTYIFUSA-N 476.541 5.169 0 40 JKAB O=C(NC(=S)Nc1ccccc1Br)c1ccc(-c2ccc(Cl)cc2Cl)o1 14269447 GRWVCSQEWLPDPD-UHFFFAOYSA-N 470.175 6.143 0 40 JKAB Cc1nc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccc1I 14275610 ZTUNLBPNKUSCLS-UHFFFAOYSA-N 497.745 5.035 0 40 JKAB CCc1cc(I)ccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 16161267 MLHOWYLVSYTZMF-UHFFFAOYSA-N 451.691 6.019 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc3)ccc21 16162934 VKWMAYXWGUTDSL-UHFFFAOYSA-N 491.613 5.053 0 40 JKAB CN(C)c1ccc([C@@H]2[C@@H](c3ccccc3)N[C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 16186448 IUYBJZJUPWWGKT-VATRIRCNSA-N 492.666 7.889 0 40 JKAB O[C@H](CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)c1ccccc1 16477419 GGGWVJVSAHGFPC-OAQYLSRUSA-N 481.217 6.158 0 40 JKAB O=C(CSc1nc(-c2cc3ccccc3oc2=O)cs1)Nc1cccc(Cl)c1Cl 16525661 OVUSKBDSXNSGBW-UHFFFAOYSA-N 463.367 5.954 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(OCc3ccccc3)c2)N1C[C@@H]1CCCO1 16751211 QZZXMEGLUSVMJB-BKMJKUGQSA-N 467.521 5.096 0 40 JKAB CCN(CC)c1ccc(NC(=O)CCc2csc(NC(=O)NC3CCCCC3)n2)c(C)c1 16978845 TXMZDWZKQTXRFY-UHFFFAOYSA-N 457.644 5.323 0 40 JKAB O=C(Nc1nnc(Cc2ccc(Cl)cc2Cl)s1)c1ccccc1I 17113239 OQMZOKVRVJAHNH-UHFFFAOYSA-N 490.153 5.293 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)c1ccc(Cl)cc1 17200847 ZESKCCRFPKBLFM-UHFFFAOYSA-N 462.937 6.183 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)NCc2cccnc2)cc1 19800691 PAMHNRSRUXWXEF-IMRQLAEWSA-N 463.537 5.270 0 40 JKAB COc1ccc(Cl)cc1C(=O)N[C@@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20258453 BQISFFHFNQDYME-FQEVSTJZSA-N 454.313 5.571 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)sc2c1 20411834 JGPRVCVPBXIVEO-UHFFFAOYSA-N 475.353 6.681 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)cc1OC 20797552 XKJJGQGRVINBAY-DEOSSOPVSA-N 474.948 5.635 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1C 21576826 LMKYPPMBGOXPLB-UHFFFAOYSA-N 453.542 5.264 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5cccs5)CC4)ncnc32)c1 21796738 TVHWTLAPOSZQNV-UHFFFAOYSA-N 479.609 5.420 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2cccc(C)c2)cc1 22275268 XGHMIVBDJNMWMD-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB Cc1cc(C)c2nc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)sc2c1 22739050 PHPXHSXKUVOYOS-VQHVLOKHSA-N 482.030 6.661 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccccc2Br)cc(-c2nc3ccccc3o2)c1O 22739146 IPKSLYKOQGASBY-UHFFFAOYSA-N 482.359 5.398 0 40 JKAB COc1ccc(CN(Cc2cc(=O)n3cc(Cl)ccc3n2)[C@@H](C)Cc2cccs2)cc1 24762450 DBSXQKRREACMNX-KRWDZBQOSA-N 453.995 5.051 0 40 JKAB O=C(Nc1ccc2cn[nH]c2c1)c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl 24978647 VUJZMVYMXJHTEU-UHFFFAOYSA-N 479.320 5.062 0 40 JKAB CCCN(c1ccc2sc(C(=O)NCCC(C)C)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209353 CRRUWMBOGQSHQB-UHFFFAOYSA-N 458.649 5.591 0 40 JKAB Cn1ccnc1[C@H](NC[C@@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Cl)cc1 28656092 TWZWZDQMGRXNGP-JWQCQUIFSA-N 497.973 5.198 0 40 JKAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(CN2CCCc3ccccc32)cc1 30854893 QGGRPAWRJIIHRK-UHFFFAOYSA-N 467.613 5.954 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 32116705 YFTXAHSGYIJUTA-UHFFFAOYSA-N 495.373 6.412 0 40 JKAB CN(C(=O)CSc1nnc(C2CC2)n1Cc1ccco1)C(c1ccccc1)c1ccccc1 32950226 CJCPIJCTZFJPOG-UHFFFAOYSA-N 458.587 5.137 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)c(Cl)c1 33018258 KPYRMTFQTLGTLV-UHFFFAOYSA-N 483.018 6.633 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C2/C(=O)N(c3ccc(C)cc3)C(=O)c3ccccc32)cs1 33039482 YPRASYUFQLVDBQ-PCLIKHOPSA-N 479.561 5.864 0 40 JKAB S=C(c1ccc(OCc2ccc(Br)cc2)cc1)N1CCN(Cc2ccccc2)CC1 33432121 JJKYKKGAPJHMED-UHFFFAOYSA-N 481.459 5.521 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 33650898 ZXCRKDKGBOWHAA-UHFFFAOYSA-N 472.994 5.590 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cccc(NC(=O)c4ccc(Cl)cc4Cl)c3)o2)cc1C 33694155 FJGCXGNKRKZQEV-UHFFFAOYSA-N 479.363 7.375 0 40 JKAB Cc1ccc(C(=O)O)cc1N1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S 35039367 DGSQPMHFGPRBQU-WSDLNYQXSA-N 496.009 6.331 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc(C(=O)NC4CC4)cc3)[C@@H]2c2cccs2)cc1 40024744 YLYGAYYYJDUCQE-RCZVLFRGSA-N 473.598 5.072 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)c(Cl)c3)cnc2SCC(=O)Nc2nc(C)cs2)cc1 44086607 MBPXCFQSLSKARR-UHFFFAOYSA-N 489.453 6.650 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccc(Cl)cc2)cc1 44087582 GPHHHLWKDHYWJL-UHFFFAOYSA-N 455.996 5.392 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c2ccccc2)cc1 44846313 YEKRFQFLCPAYPF-MHZLTWQESA-N 458.026 7.460 0 40 JKAB Cc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccc(-c2ccccc2)cc1 45890528 UPZJCFKSHMULGY-UHFFFAOYSA-N 474.196 6.330 0 40 JKAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(Br)cc1C 59176435 FWHHYGBUFDMALG-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 59194767 SUAIZRAZWHTOJH-MOSHPQCFSA-N 482.319 5.956 0 40 JKAB Nc1c(-c2nc(-c3cccc(Cl)c3)cs2)nnn1-c1ccc(OCc2ccccc2)cc1 64948738 ZLAHRTFSNZMEGR-UHFFFAOYSA-N 459.962 5.872 0 40 JKAB CCN(CC)C(=O)c1cnc2ccc(Cl)cc2c1N1CCN(c2cc(C)ccc2C)CC1 72328437 LVQURUKANJQSQA-UHFFFAOYSA-N 451.014 5.314 0 40 JKAB COc1ccccc1[C@@H]1CC(=O)Oc2cc3c(c(OC)c21)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3 79194134 MXWBUYXEGQEVJQ-RXYMVJJCSA-N 492.568 5.627 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 100237543 CCZVRNHXLAKDKF-DOOQXGAZSA-N 472.371 6.417 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3nn(-c4ccccc4)c(O)c32)cc1 102711469 ZSJCBQVUEYXRDB-CJFMBICVSA-N 463.537 6.194 0 40 JKAB Cc1ccc2c(c1)N(C(=O)C(C)C)[C@H](c1ccc(F)cc1)C1=C(O)C[C@@H](c3ccccc3)CC1=N2 102883217 ZJBSHRRXJLLMBX-PZGXJGMVSA-N 468.572 7.340 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl)c(C)c1 104241677 UCLGFUBTHKBLNU-DVFHQRNOSA-N 492.013 5.404 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2)C(=O)Nc1ncccn1 104844145 GSQIVCQVYYSMMU-KAKMCVKYSA-N 482.515 5.225 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1OCC 106718890 MNZAFGVGKCGQNL-UQQQWYQISA-N 461.583 6.654 0 40 JKAB CC(=O)CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118913597 IEVKDEIMGJZYNI-KZUIFXMISA-N 470.738 7.919 0 40 JKAB C[C@H](CCC[C@](C)(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118915971 UUJFMJBANZOMSO-OQNRLVDKSA-N 464.734 7.640 0 40 JKAB COC(=O)c1sc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2 148875848 POHPDYDMRZZFSZ-SFHVURJKSA-N 482.282 6.052 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccc(C)cc1 214078574 WUSRIBXNLJKIMV-ZVHZXABRSA-N 479.985 6.473 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222551517 AZWKHMOVXMBXGP-HHHXNRCGSA-N 474.670 5.499 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc2sncc2c1 222800359 KNOLJCNVOPQHOW-UHFFFAOYSA-N 487.990 5.076 0 40 JKAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl)c1ccc2c(c1)CCCC2 223095405 ILFWNKNUALKUHV-SANMLTNESA-N 497.060 6.209 0 40 JKAB O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223362159 ITJHIYFMNGQEGH-SSEXGKCCSA-N 497.038 6.012 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223375571 JRWWPSKOHRAHSU-CQSZACIVSA-N 490.258 6.176 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223392637 YDFJQFQFRCTUCA-NRFANRHFSA-N 479.448 5.711 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 223396756 HEOACKXVQBGEIB-HHHXNRCGSA-N 493.047 5.618 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 223492417 HKNNCTDMOMOKGZ-VWLOTQADSA-N 466.984 5.188 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 223497404 KEWWCJHSEYQACJ-NRFANRHFSA-N 481.489 5.949 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 223497748 HVUAKEKBBNOLIT-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223550584 VWAXZLIIWUOAQZ-AREMUKBSSA-N 499.438 6.188 0 40 JKAB O=C(NCCOc1ccc2ccccc2c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 223602236 UDHZYZXVDCTWFQ-UHFFFAOYSA-N 480.973 5.103 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 223785199 MXKMIECKGVIHJW-JOCHJYFZSA-N 465.034 5.436 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 223815283 NIGHNWURMPNNMR-RXFWQSSRSA-N 497.466 6.091 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 223939971 XRAAKQGCHUGSEM-OAHLLOKOSA-N 451.369 5.151 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224031002 WCCHUUUPWTVMPJ-QFIPXVFZSA-N 465.421 5.268 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)ccc1NC(=O)C(C)C 224079830 DQEAPASLCWTZQP-CLJLJLNGSA-N 496.640 5.347 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4ccc(Cl)cc4)c3)ccc2s1 224164930 PMAJCXWTBFCMTM-UHFFFAOYSA-N 481.957 6.181 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224264450 CZUUUVJGOUZTHG-HXUWFJFHSA-N 457.058 5.760 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 224310874 PICXZCTULYMHGU-DEOSSOPVSA-N 457.014 5.365 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 224411338 LBIRCUISPQCRGN-UHFFFAOYSA-N 487.021 5.211 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224455801 JTZIWIGHEHXJFF-SANMLTNESA-N 476.592 5.068 0 40 JKAB CCOc1ccc(C(=O)Nc2c(CC)cccc2CC)cc1COc1ccccc1C(C)(C)C 224515748 YBZGZTJZXZHWSK-UHFFFAOYSA-N 459.630 7.339 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224806283 YUXSRICBRMEREK-IBGZPJMESA-N 492.019 5.177 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccccc1 224942915 NIYLDXIAOFCEPX-UHFFFAOYSA-N 498.048 5.473 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 225017557 IXCZWDUNHRROBL-MSOLQXFVSA-N 465.034 5.353 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 225250796 YLRMUPXFQKKGFD-QZTJIDSGSA-N 481.489 6.116 0 40 JKAB C[C@@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1 225582197 KKKOQBBNVFMWHP-LJQANCHMSA-N 491.459 5.934 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225602297 JEBPFSPTFPQSRC-NLFFAJNJSA-N 471.085 6.292 0 40 JKAB CC(C)(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c1 225702731 YNFJKSFADFTWNH-SVBPBHIXSA-N 497.668 5.793 0 40 JKAB COc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225984822 FERHKZZWKQDWMN-SFHVURJKSA-N 488.101 5.706 0 40 JKAB CCOC(=O)/C=C/c1ccc(OCc2cccc3ccccc23)c(I)c1 226334925 AOIZVXOQLNAVNV-ACCUITESSA-N 458.295 5.600 0 40 JKAB Cc1cc(N)cc(Br)c1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 226756158 YJGVPVOOAKVSQF-UHFFFAOYSA-N 450.130 5.615 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3cccn4ccnc34)CC2)cc1NCc1ccncc1 257215845 CRXKRZKDSRBQBA-JOCHJYFZSA-N 453.590 5.135 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(O)c(C(=O)NCCN(C)C)cc(-c3ccc(Cl)cc3)c1OC2(C)C 257315089 UZWQJBFRLLBPNW-BSLALVQMSA-N 471.041 5.695 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC(=O)[C@@]32O)C1 257348571 HBBIEMCOJSVLBY-WVTUKAMYSA-N 474.726 6.579 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1NC(=O)c1cccc(Cl)c1 408585951 LPBGUTCPLOVQOH-UHFFFAOYSA-N 470.978 5.133 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(C)c(C(=O)NC4CCCCC4)c3)ccc21 408597767 YAZBSZZDPDJRKT-UHFFFAOYSA-N 489.641 5.986 0 40 JKAB CCc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 408621038 KVLFUCCILDJZRZ-UHFFFAOYSA-N 462.493 5.629 0 40 JKAB COc1ccc(N(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c(OC)c1 408624115 FKHBYXFRAVDCJP-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cc(C)n(-c3cccnc3)c2C)C(=O)O)n[nH]1 408631832 MAOHLIILEULPKP-JMIUGGIZSA-N 481.965 5.154 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)O[C@H](C)C(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1C 408636615 BASHMLRPNQLPKB-TZIWHRDSSA-N 491.971 5.917 0 40 JKAB O=C(COC(=O)CCCC(=O)Nc1cccc2ccccc12)Nc1ccc(Cl)cc1Cl 408646402 OACBIHZHEWTZKS-UHFFFAOYSA-N 459.329 5.437 0 40 JKAB Cc1ccc(C(=O)C[C@@H](C(=O)c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 408685063 OMBBPLBRNKDXJZ-QHCPKHFHSA-N 475.393 5.908 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)C2CCCCC2)cc1 408906151 HUMADRYQPOULSE-UHFFFAOYSA-N 455.407 5.264 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)Cc2cccc(Cl)c2)cc1 409062611 XRARXPKTBOSKJQ-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1cccc(F)c1 409103120 ARODDENWIMVVLD-JAIQZWGSSA-N 457.423 6.315 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccccc1 409108756 VSOUMVQNQAEUBB-UHFFFAOYSA-N 465.804 5.502 0 40 JKAB Cc1cccc(NCc2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)c1 409111281 CANWNDPDOQMBHI-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB Cc1ccc(COc2c(Br)cc(CNc3ccc(C)cc3C)cc2Br)cc1 409118750 NYOWGJAWIGVUIY-UHFFFAOYSA-N 489.251 7.328 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O 409168378 LYOWWXJMMWJAFV-HZHRSRAPSA-N 472.566 5.557 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C1=O)Nc1cccc(F)c1 409236379 FMWOGAJNXDWVEY-XDHOZWIPSA-N 489.450 5.310 0 40 JKAB O=C1S/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)N1c1ccc(Cl)cc1 409344724 JYWTUFWKQGDKBK-NHDPSOOVSA-N 490.795 7.467 0 40 JKAB Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2cc(Br)ccc2Br)n1 409384845 FJZLIAUTIVOLTA-UHFFFAOYSA-N 485.123 5.060 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2C)c1 409410764 PNNNEMCSEQJZLQ-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2Cl)CO[C@H]1c1cccc(OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c1 585293799 AJQMTNRNDYEVTO-FWWMDLJFSA-N 484.080 6.741 0 40 JKAB Cc1nc(-c2ccccc2)ncc1C(=O)c1cc2cc3c(cc2oc1=O)N(C)C(C)(C)C[C@@H]3C 618256564 JPBMSQZXJJZCKO-INIZCTEOSA-N 453.542 5.511 0 40 JKAB Cc1ccc(C)n1Cc1cccc(C(=O)N2CCCCCCN(Cc3ccccc3)CCC2)c1 643562563 VHPPWBNZOBCVSE-UHFFFAOYSA-N 457.662 6.062 0 40 JKAB Cc1nc(C)c(CC(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)s1 643569003 IMZTUOKTEUXTEE-UHFFFAOYSA-N 475.702 6.692 0 40 JKAB Cc1ccc2c(Nc3ccc(O)c(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12 1775953421 RKNQPHTZMKVIJF-UHFFFAOYSA-N 494.939 5.624 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2 869803 BWWPQWSEWMEEEP-UHFFFAOYSA-N 477.508 5.325 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(COc3cccc(C)c3)n2-c2ccccc2)cc1 976874 ISMSGRNVAVVUHK-FQEVSTJZSA-N 486.597 5.477 0 40 JKAB O=C(COc1cccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)c1)Nc1ccc(F)cc1 1015419 BIQNULKFAHPORS-MHZLTWQESA-N 467.500 5.614 0 40 JKAB Cc1cc(C)c(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)Cl)cc23)c(C)c1 1074481 JLFMYWLECDFCGC-UHFFFAOYSA-N 456.942 5.090 0 40 JKAB COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1 1329775 JZWUMZZAEDJXCZ-KRWDZBQOSA-N 472.614 6.045 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2cccc(F)c2)cc1 1365140 DNCFMSFTAUYWJQ-DEOSSOPVSA-N 495.620 5.745 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NCCc3ccccc3)sc2c1 1445554 AWLWHYQBCVYQCS-UHFFFAOYSA-N 477.611 5.008 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=S)NC(=O)CC(C)(C)C 1783158 HFTCHDXVJWIQSK-UHFFFAOYSA-N 483.453 5.604 0 40 JKAB COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1 1789950 FIQQLJZRRJZKJB-SSEXGKCCSA-N 466.625 7.038 0 40 JKAB biogenic,in-vitro CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc5c(Cl)cccc45)c3)nc2c1 1864421 XARNFPYMKGZESZ-INIZCTEOSA-N 489.402 8.721 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CN1CCCCCC1 1894952 RPMJORSGDGHGSF-MHZLTWQESA-N 452.642 6.829 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1CCCc1ccccc1 2118920 YUEXTWAMQOBLTA-IZLXSDGUSA-N 477.608 5.070 0 40 JKAB biogenic CC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@H]2c2sccc2C)cc1 2144798 RGIMGUPUEJEQNG-QHCPKHFHSA-N 452.967 5.596 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)cc1Br 2145088 QAZGMISHQDAERW-UHFFFAOYSA-N 465.347 6.525 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)cc1 2196942 HPZFWJZVZIQYHY-UHFFFAOYSA-N 496.036 5.817 0 40 JKAB COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@]32c2ccccc2)cc1 2212238 RXXCHODPTODWQX-WTNLLYQRSA-N 490.559 5.377 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCc2ccc(Cl)cc2Cl)o1 2220199 QJKSTPSHQURWFF-SFHVURJKSA-N 480.417 6.477 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1 2230113 XSTSYCISRVIRME-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB CCCN(CCC)C(=O)CSc1nc2c(c(=O)n1CC)C1(CCCC1)Cc1ccccc1-2 2247738 QAEYSWWEWPTNPW-UHFFFAOYSA-N 453.652 5.039 0 40 JKAB Cc1ccc(C(=O)Nc2s/c(=N\c3ccccc3)n(CCc3ccccc3)c2-c2cccs2)cc1 2282345 UEYNTVLNGPKSKZ-FLWNBWAVSA-N 495.673 7.314 0 40 JKAB O=C(Nc1ccccc1)c1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 2295812 VCLSAALNKLFKMB-UHFFFAOYSA-N 495.380 7.055 0 40 JKAB Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)CO)c3)c3ccccc23)c(C)c1 2318566 VXTPVSVEQXYKNK-UHFFFAOYSA-N 490.629 5.015 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1 2363688 DLJRQCYNVMNUHF-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB O=C(OCc1ccc(Br)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2375302 FGQVCCPHYHEXEO-UHFFFAOYSA-N 452.735 6.675 0 40 JKAB CCCCc1ccc(-n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 2414627 LXLWCQUBBGWYSN-OAQYLSRUSA-N 491.639 6.250 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)no1 2433403 PPQFFBIWTCPXIU-SFHVURJKSA-N 461.688 5.799 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1)N1CCc2ccccc2C1 3264173 IXNJFMXTLKADTK-UHFFFAOYSA-N 465.582 5.093 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)c1 3287938 ARZYNFQOZNAYTJ-VWLOTQADSA-N 471.626 6.141 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)CCc1c[nH]c2ccccc12 3323799 JZZJGXZMPUYYRG-UHFFFAOYSA-N 476.554 5.188 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc1NC(=O)c1ccco1 3413605 IOCQWIIGTVETHL-UHFFFAOYSA-N 484.990 5.890 0 40 JKAB CC(C)c1ccc(/C=C2/SC(=O)N(CNc3ccc(I)cc3)C2=O)cc1 3765801 LECMGPPKPWCDMU-WOJGMQOQSA-N 478.355 5.521 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3nc(-c4cccc5ccccc45)cs3)c3ccccc3n2)cc1 4142799 YSMLKRODGDBEPE-UHFFFAOYSA-N 485.612 7.993 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)c(Cl)c3n2)cc1 4181758 SJPCWBJICYOOMT-UHFFFAOYSA-N 458.871 5.349 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1-[n+]1ccc([C@H]2CC=CCC2)cc1)c1ccc(Cl)cc1 6115939 IYKRBHPTRHNISH-SFHVURJKSA-N 477.997 5.184 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(-c4ccc(Cl)cc4Cl)nnc23)cc1 6148377 SYRDENIDSWTNCR-UHFFFAOYSA-N 498.395 5.385 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1ccc(Cl)cc1 6297332 HDQGSCRQMMPMGN-UHFFFAOYSA-N 484.002 5.517 0 40 JKAB C[C@H](NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)C12CC3CC(CC(C3)C1)C2 8430618 LPUWUWDLDIBDDS-BBXRDKHSSA-N 489.457 6.999 0 40 JKAB O[C@@]1(C(F)(F)F)CC(c2ccccc2)=NN1c1nnc(-c2ccccc2)c(-c2ccccc2)n1 8431377 GYNZBPACBOGRGI-XMMPIXPASA-N 461.447 5.071 0 40 JKAB CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 8442444 PWUDKFPLKBTTJT-SANMLTNESA-N 472.570 5.180 0 40 JKAB O=c1c2cc(-c3ccccc3)sc2nc2n1N=C(c1ccc(Br)cc1)CS2 8453270 OMAPIMKDIGDFKM-UHFFFAOYSA-N 454.374 5.246 0 40 JKAB CCCCCCN(CCCCCC)C[C@@H](O)c1cc(-c2ccccc2)nc2cc(Cl)c(OC)cc12 8614687 CONLEDBVBQBWGD-GDLZYMKVSA-N 497.123 8.060 0 40 JKAB CC[C@@H](C)c1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 8738769 JKIJBAFKYBQMNK-GFCCVEGCSA-N 451.379 6.581 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2NC2CCCCC2)cc1NC(C)=O 8746725 JKSBGCAOEVKTEG-UHFFFAOYSA-N 485.528 5.218 0 40 JKAB Cc1ccc(C)c(OCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 8755925 WIOWLCVYVFFPFT-OAQYLSRUSA-N 474.004 6.296 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)N(C(=S)Nc1ccccc1)CC2 8764936 ASZKNBKZTSDJAH-RUZDIDTESA-N 494.613 5.074 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1F)c1ccc(Cl)cc1 8810146 LMLWYTQNRPDJJE-UHFFFAOYSA-N 496.947 6.325 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1cccc(C)c1 8831020 CSYZOXGJVKIISS-UHFFFAOYSA-N 459.571 6.062 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)c1 8832794 FVQRDQYAKNTLAU-UHFFFAOYSA-N 487.581 5.847 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 8901038 ULSTXYAKGJOBFC-YRNVUSSQSA-N 477.775 7.297 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2Cl)CC1 8901707 LJSANLFPSNLJKY-UHFFFAOYSA-N 496.847 6.172 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCCC2)cc1 8916982 AGAKGKHNNUTFCI-HXUWFJFHSA-N 457.368 5.079 0 40 JKAB C[C@]12C(=O)N(Cc3ccc(F)cc3)CC(=O)N1C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 8952005 CEWPJCJGOJWZQT-KMRXNPHXSA-N 487.962 5.192 0 40 JKAB biogenic Cc1cc(C)c(NCc2ccc(N3N=C(c4ccccc4)C(C)(C)[C@@H]3c3ccccc3)cc2)c(C)c1 9015724 GVADMNPBGUDPRM-YTTGMZPUSA-N 473.664 8.216 0 40 JKAB CC(=O)Oc1c(C2=NN(C(=O)/C=C/c3ccccc3)[C@@H](c3ccccc3)C2)ccc2ccccc12 9185375 CLBDJSSKSHESDI-JPPFJDCGSA-N 460.533 6.156 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)C[C@H](NC(N)=O)c1cccc(Oc2ccccc2)c1 9254170 FUKYDSUGUADCDV-FQEVSTJZSA-N 453.926 5.188 0 40 JKAB O=C1C(=O)N(CN2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2Cl)c2ccccc21 9368591 BPVMAHDFDQQQGF-JOCHJYFZSA-N 494.776 5.441 0 40 JKAB C[C@@H]1CCc2c(sc(Nc3nc4c(F)cccc4s3)c2-c2nc3ccccc3s2)C1 9381961 ZHDGQFKRKFQDGR-GFCCVEGCSA-N 451.617 7.642 0 40 JKAB CC(C)CCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)c1 9409005 UHSBXKSPWJINHL-AREMUKBSSA-N 457.530 5.546 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCC)cc1OCC 9409272 HQJLLNYLOQWXGL-MHZLTWQESA-N 477.605 6.095 0 40 JKAB COc1ccc([C@H](Nc2ccccc2)P(=O)(OC2CCCCC2)OC2CCCCC2)cc1 9425335 LASIYXDGGRIZRP-AREMUKBSSA-N 457.551 7.698 0 40 JKAB Nc1nnc(SCC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)s1 9464390 DUIGSUYGHODUNI-MRMPSVPGSA-N 473.674 5.159 0 40 JKAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N1CCC(C(=O)N2CCCCCC2)CC1 9498327 DQQUYUPXXDKSAX-UHFFFAOYSA-N 493.598 5.687 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccn5)nc4c32)cc1OC 9584216 IMKPSONKPOKHTL-XMMPIXPASA-N 487.519 5.643 0 40 JKAB CC[C@@H]1CCc2sc(-c3nnc(S[C@@H](C(=O)NC4CC4)c4ccccc4)n3C)cc2C1 9669437 WJWAMJFKMDZOMS-QVKFZJNVSA-N 452.649 5.171 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N(c2ccccc2)c2nc3ccccc3s2)C1 9671989 UXNSVVULKOMGQU-IBGZPJMESA-N 476.001 6.167 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C)n2-c2ccc(Br)cc2)cc1 9730782 SNPRSGNPMUXNTN-UHFFFAOYSA-N 492.442 6.649 0 40 JKAB COc1cccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)c1 9908110 XHSKMJYQXSQWPZ-LJQANCHMSA-N 483.576 5.423 0 40 JKAB Cc1cccc(-c2nnc([C@@H](C)Sc3nnc(Cc4cccs4)n3C3CCCCC3)o2)c1 9952968 FKKWUCNDZKOARN-QGZVFWFLSA-N 465.648 6.647 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3O)nc2c1 10003604 CRIKZKUHXVDGRG-CQSZACIVSA-N 489.553 5.569 0 40 JKAB O=C(CSCc1ccc(Cl)cc1Cl)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1 10060539 CYODEAREMFWVIY-UHFFFAOYSA-N 460.342 6.175 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 10334688 DLZDNSVRHUFPGB-UHFFFAOYSA-N 489.062 5.985 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 11617352 LTJWJDNVMCKMSU-UHFFFAOYSA-N 484.002 5.541 0 40 JKAB O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1cc(Br)ccc1Cl 11667662 BXJRSAWNJVDDFE-UHFFFAOYSA-N 458.765 5.638 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)no2)cc1 11915629 XWNWZVGRWNOBKC-UHFFFAOYSA-N 487.581 5.125 0 40 JKAB CC(=O)Oc1ccc([C@]23CCC[C@H]2C2(CCCC2)c2ccc(OC(C)=O)c(C)c2O3)c(O)c1C 12372436 XGPOIZRGNMZKFT-RBJSKKJNSA-N 464.558 5.759 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 12375220 IWAHDCBGENQDFO-UHFFFAOYSA-N 498.505 5.090 0 40 JKAB Cc1oc(-c2cccc(Cl)c2)nc1COC(=O)c1nnn(-c2ccc(Br)cc2)c1C 12415545 JOXARVVIFLOMDU-UHFFFAOYSA-N 487.741 5.312 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C)nn2-c2nc(-c3ccc(F)cc3)cs2)cc1OCC 12441998 GNZIOTFVXBLBBS-UHFFFAOYSA-N 466.538 5.493 0 40 JKAB CCc1ccc2c(c1)C(c1ccc(-c3ccc(OC)cc3)cc1)=NNC(c1ccc(OC)cc1)=N2 12497659 UBWJOZJXEGEOAB-UHFFFAOYSA-N 461.565 6.367 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)s1 12542011 PFGFJRWXNONFJZ-ZDUSSCGKSA-N 471.633 5.212 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@H](C)OC(=O)CSc3ncnc4sccc34)n2)cc1 12616638 XXSPRBSYSYELPY-ZDUSSCGKSA-N 484.628 5.040 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)c3cccc(C)c3)cc2c1 12645175 ZXCLLVQXNGTYTG-UHFFFAOYSA-N 460.961 5.731 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=O)c3ccc(C(C)(C)C)cc3)cc2c1 12645195 ILWDAESRSQGVDA-UHFFFAOYSA-N 498.623 6.076 0 40 JKAB COc1ccc(-n2c(SC[C@H](O)COc3cc(C)ccc3C)nnc2-c2ccccc2OC)cc1 12774686 LYRSIPVWZPMAHA-OAQYLSRUSA-N 491.613 5.100 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)N(c4cccc(Cl)c4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12877134 NJGOXNHLALTZIW-DFHRPNOPSA-N 469.972 6.213 0 40 JKAB biogenic Cc1cccc(C(C)C)c1NC(=O)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1 12898371 XVCZUZWXYWGIDH-UHFFFAOYSA-N 491.707 7.640 0 40 JKAB Cc1cccc(C)c1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13030161 LAFJZCYFKFQSOK-MUUNZHRXSA-N 499.590 5.021 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccccc2NC(=O)c2ccccc2Br)cc1 13038229 XAROVPXWRVLJMP-UHFFFAOYSA-N 469.404 5.532 0 40 JKAB COc1ccc2ccc(Oc3nc(CN4CCC(C)CC4)nc4sc5c(c34)CCC5)cc2c1 13069704 KWCAXEZRMSKVQP-UHFFFAOYSA-N 459.615 6.366 0 40 JKAB CCCCN(C(=O)CSc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(F)cc1F)[C@H](C)CC 13096452 WQZIVJUYINLJBI-OAHLLOKOSA-N 494.007 5.837 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C(=O)N2CCCC2)c2ccccc2)n1CCc1ccccc1 13115853 DWHSCJZPFYFBOP-SANMLTNESA-N 498.652 5.652 0 40 JKAB CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)c1nc2ccccc2s1 13128444 LXJAKJYNWGCQPB-SFHVURJKSA-N 471.648 5.306 0 40 JKAB O=C(COC(=O)c1ccccc1Br)Nc1ccccc1Sc1ccc(Cl)cc1 13145389 PRBABKJRRWUOHD-UHFFFAOYSA-N 476.779 6.049 0 40 JKAB COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccccc2Br)cc1 13617774 WAHZPSTXCPBJMS-UHFFFAOYSA-N 463.331 5.146 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)c(C)c1 13675703 MGPXVHJLMVGPPB-JOCHJYFZSA-N 478.658 5.674 0 40 JKAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1C 13677890 PCZMVKFRWUQPSX-UHFFFAOYSA-N 463.386 5.592 0 40 JKAB COc1ccc(-c2c/c(=N\c3nc(-c4ccc(C)c(C)c4)c(C)s3)c3ccccc3o2)cc1OC 13688886 KQWMBVLRKWVAHC-JJKYIXSRSA-N 482.605 7.398 0 40 JKAB O=C(CCCCCC(=O)c1sc(Cl)c(Cl)c1Cl)c1sc(Cl)c(Cl)c1Cl 13739540 FOBHQNHDOMCZTD-UHFFFAOYSA-N 499.095 8.746 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(S[C@@H](C)C(=O)Nc5ccccc5)nnc4c23)CO1 13804213 KTTSQNDSHIFZNS-NPMABZOXSA-N 499.687 5.422 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2cc(Cl)ccc2Cl)cc1 14154140 SBTJNACTHZYBCW-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB Cc1cc(C)c(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c(C)c1 14155604 KGRQYKUNXKQGGL-UHFFFAOYSA-N 480.674 5.484 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)c(F)c1F 14274914 OIENXDDXBJLKSE-UHFFFAOYSA-N 493.413 5.326 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1 14278449 LLNWLWVRSROFCD-UHFFFAOYSA-N 476.580 6.639 0 40 JKAB CSc1cccc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)c1 15827291 WPFAMDRTEAINDZ-UHFFFAOYSA-N 478.517 5.763 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-n1cccc1)Nc1ccc(Cl)cc1Cl 15882520 JALDJJKZDZIULV-UHFFFAOYSA-N 450.376 5.157 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@H]4C)c(Cl)c3n2)cc1OC 15938978 WTTMMWFDKDMRFA-BETUJISGSA-N 496.917 5.489 0 40 JKAB COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c1 15953429 FHVRGUDAYULVOA-BIUKWBTCSA-N 463.618 5.735 0 40 JKAB biogenic COc1cc(/C=C/C(=O)O)cc(I)c1OCc1cccc2ccccc12 16157449 CLEDRPTWCJADPJ-MDZDMXLPSA-N 460.267 5.130 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(NC(=O)c4ccccc4C)c3)o2)cc1Cl 16362616 HPHPTIXMFKXPFE-FYWRMAATSA-N 470.956 7.121 0 40 JKAB CCCCCCSCCOCCOCCO[C@@H](CCCCCC)CSCCCCCC 16637902 MCENOHQJUUWBCE-SANMLTNESA-N 478.849 8.002 0 40 JKAB Cc1ccc(SCc2nn(CC(=O)Nc3ccccc3C)c(=S)n2-c2cccc(C)c2)cc1 16768524 GEGAWVHFUUJSSV-UHFFFAOYSA-N 474.655 6.260 0 40 JKAB CC1=CC(C)(C)Nc2ccc(OC(=O)/C=C(C)\C=C/C=C(C)/C=C/C3=C(C)CCCC3(C)C)cc21 17142382 CQVUCZWJJURYFZ-FFBHZAPISA-N 471.685 8.731 0 40 JKAB O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1cc(-c2cccs2)nc2ccccc12 17200851 JFVMXQFEIBATGJ-UHFFFAOYSA-N 470.604 6.949 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)c1 17246813 RSTJQDNIQHRWIU-UHFFFAOYSA-N 483.391 5.554 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1Cl 20153020 RNKNZECLWZDQPL-UHFFFAOYSA-N 465.358 5.271 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1 20411865 UKWSTYNNHGVDEV-UHFFFAOYSA-N 455.605 5.286 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c3c(cc12)CN(CCc1ccc(Cl)cc1Cl)CO3 20610445 FGDRSNHFAYUQCQ-UHFFFAOYSA-N 494.418 6.702 0 40 JKAB biogenic COc1cc([C@H]2c3c(n[nH]c3-c3ccc(F)cc3)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O 20731524 HUGBXCIGSLHQAW-MHZLTWQESA-N 482.515 5.199 0 40 JKAB CCCCOc1cccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)CCC)CC2)c1 21578141 DAYQBDYZHMWITN-UHFFFAOYSA-N 458.002 5.220 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2cccc(C(F)(F)F)c2)cc1 22276816 RXUDPMUNAWXWGN-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB CC(C)C[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 22428432 VQRWMIFHCHCTAU-DEOSSOPVSA-N 471.022 5.439 0 40 JKAB CC(C)C[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 22428505 GNZZOGHEOQGHNF-XMMPIXPASA-N 471.022 5.439 0 40 JKAB CCOc1ccc(CCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1OCC 22522034 FNSNUULGLKUSKQ-HXUWFJFHSA-N 460.574 5.546 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccc(C)cc4)cc3)nc2c1 22709669 PXJAUDHZKOKJLC-GOSISDBHSA-N 473.598 6.209 0 40 JKAB O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1ccc(OCc2ccccc2)cc1 22755365 MUYKWIFIJFNPPM-UHFFFAOYSA-N 495.629 6.669 0 40 JKAB CC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cccc(Br)c3)c2C1 25390549 KXFYXBPWVFVPEO-INIZCTEOSA-N 495.417 5.944 0 40 JKAB CC[C@H](C)c1ccccc1OCCCn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 31903649 USBPYXDOYXLHEV-ZEQRLZLVSA-N 481.640 6.848 0 40 JKAB Cc1sc2c(c1C)c1nc(Cc3ccccc3)nn1c(=O)n2Cc1ccc(Br)cc1 32102089 GACCLFWZPDNHGT-UHFFFAOYSA-N 479.403 5.124 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)c3ccc(F)cc3)S2)cc1 32594780 DCLPVNIENUDJJE-UKILVPOCSA-N 487.556 5.256 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccccc1F 32616808 DBURNLCYODAGJR-VWLOTQADSA-N 471.963 7.090 0 40 JKAB CCOc1ccc(CN(Cc2cccs2)c2ncnc3c2cnn3-c2ccccc2Cl)cc1 32620496 KTPNOUZERYOYMT-UHFFFAOYSA-N 476.005 6.136 0 40 JKAB CN(C(=O)COc1ccc(C(C)(C)C)cc1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2ccccc12 32622442 UZDLLIKVMNZYJW-HHHXNRCGSA-N 461.005 6.746 0 40 JKAB Cc1ccc(-c2nc(NC(=O)COc3ccccc3F)sc2NC(=O)c2ccco2)cc1 32624611 MZTZOFGPGVZGSM-UHFFFAOYSA-N 451.479 5.120 0 40 JKAB O=C(CSc1nnc(-c2ccco2)o1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 33477439 WHVMVVFNZCZVIF-REYIQAPTSA-N 476.514 5.431 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1sc2cc(Cl)ccc2c1Cl 33596096 ACYLPMQCWQZWDN-UHFFFAOYSA-N 473.768 7.922 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)ccc1OCc1ccc2ccccc2c1 33611894 QJHPHSXNQRHXLJ-BUVRLJJBSA-N 496.519 5.913 0 40 JKAB CCOc1ccc(NC(=O)c2cc(Br)c(OC)c(OCc3ccccc3)c2)cc1 33619038 VKBKPRSUYXBNOH-UHFFFAOYSA-N 456.336 5.688 0 40 JKAB CCCCO[P@](/C=C1\N(C)c2ccccc2C1(C)C)(=Nc1ccc(C)cc1C)c1ccccc1 33690380 DUAOUVJTXAJAFG-ZEMWYXEOSA-N 472.613 8.462 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1 33691474 DWOUHHDXTRZIKD-SOLBZPMBSA-N 457.617 6.186 0 40 JKAB O=C1N=C(Nc2ccc3ccccc3c2)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 35646269 DFWLRJQBNPFCPN-XKZIYDEJSA-N 465.361 7.489 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2)oc1NCc1ccc2c(c1)OCO2 39844647 QCZBFUBKWJPFAG-UHFFFAOYSA-N 468.918 5.169 0 40 JKAB CCN(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(=O)(=O)c1cc(Cl)ccc1Cl 39986044 YIHSIDYXNYZGAI-UHFFFAOYSA-N 489.730 5.315 0 40 JKAB Cc1ncc(NC(=O)C(=O)c2c[nH]c3ccccc23)n1-c1nc(-c2ccc(Cl)cc2)cs1 41124290 KSUPWVNWOYZDNI-UHFFFAOYSA-N 461.934 5.260 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)c1 57317223 CCWVJGFJDNGVEA-OAQYLSRUSA-N 487.600 5.087 0 40 JKAB Cc1ccc(CN2CCSCC2)cc1NC(=O)c1cc(C(C)C)nc2c1cnn2C(C)C 58152376 NLSRTLRXVVKWAO-UHFFFAOYSA-N 451.640 5.245 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 59186121 HQNJYJVCKWTTJD-OCKHKDLRSA-N 464.270 7.084 0 40 JKAB C[C@@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2)c1ccccc1 101192417 DKNGMEDSYHMMPF-XVGQJIODSA-N 493.327 5.797 0 40 JKAB CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102759393 BTIOOIGGHNJAGI-BHIFYINESA-N 450.947 5.113 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2 102833377 JALXERJUJHLPTC-VMFHFQHDSA-N 470.198 5.282 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@@H]1c1ccc(C)cc1 102858741 JMVORBDZGYLQBX-DLLPINGYSA-N 478.636 7.863 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CC45C[C@H]6C[C@@H](CC(Br)(C6)C4)C5)cc3)sc2c1 104960690 OYNSVCLDJLCFGH-LEVZQSSMSA-N 495.486 7.334 0 40 JKAB C[C@H](NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)[C@H]1C[C@@H]2CC[C@@H]1C2 105165054 VCTLWRVWJKWCLW-NXTIPAHLSA-N 451.570 6.240 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1sc2cc(Cl)ccc2c1Cl 108127140 VRWSMOBTTUAIJZ-UHFFFAOYSA-N 498.416 7.143 0 40 JKAB Fc1ccccc1COc1c(Cl)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1Cl 108970776 QTUVLVUIWYGWQQ-UHFFFAOYSA-N 489.443 6.205 0 40 JKAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 139305550 DVGLGYMHXLZHQV-UHFFFAOYSA-N 497.709 5.123 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222551929 XEVDADWXAMUIEC-NDEPHWFRSA-N 488.697 5.641 0 40 JKAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NC(C)(C)C)cc1 222776484 SAZRSJCXOSYUJR-NRFANRHFSA-N 485.628 5.221 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 222836061 GFHORSVPALVCFK-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1C1CCCCC1 223116465 DUVUGUWAFWUDNX-GOTSBHOMSA-N 472.441 6.954 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 223285012 LKPBGACSPPWCNX-SFHVURJKSA-N 459.826 5.292 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 223378202 LWHZQHQETSDQQV-GOSISDBHSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(F)cc1 223479548 OOOHTKILDVOLCA-AJTFRIOCSA-N 476.592 5.068 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccccc1Cl)c1ccccc1 223481175 FRDGKQWQBQKHJP-RUZDIDTESA-N 452.957 5.666 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc(Cl)c(C(F)(F)F)c1 223688450 GLJWPQHDLOHFHP-UHFFFAOYSA-N 496.894 5.663 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223922865 UXGHQAOPKVDHAJ-CQSZACIVSA-N 473.853 5.433 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224020657 DEQVZYUHCUSFNM-QHCPKHFHSA-N 475.029 5.068 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1COc1ccccc1 224092891 HAYDMGSCPCKLSG-UHFFFAOYSA-N 471.940 6.411 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224257582 QKDQVQSYPISRGN-MHZLTWQESA-N 456.630 5.401 0 40 JKAB COc1cc2c(cc1S(=O)(=O)Nc1ccccc1SCc1ccc(Cl)cc1)CCCC2 224306741 XESNSQUWZGQGJL-UHFFFAOYSA-N 474.047 6.321 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 224346519 AVWJENPZWORCFU-DNQXCXABSA-N 460.006 5.660 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 224387095 BXXJUUDWNGORHA-OAHLLOKOSA-N 471.812 5.215 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 224426482 PMVQBIXNRUQVSE-QFIPXVFZSA-N 473.400 5.469 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 224450530 JARZUFVSQWTXLX-DEOSSOPVSA-N 475.460 6.019 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccc(C(C)(C)C)cc1 224519249 YMDHXCHQWFQBDE-UHFFFAOYSA-N 491.628 5.952 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(C)c1 224534418 QCPSHBZHGVJULE-SANMLTNESA-N 497.466 6.011 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2)cc1COc1ccc(-c2ccccc2)cc1 224555881 KNHCXBJMGKSQOH-UHFFFAOYSA-N 453.538 6.592 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 224618249 VADDHZZOCCBNLN-DEOSSOPVSA-N 459.030 5.387 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3C(C)C)S(C)(=O)=O)cc2)c(C)c1 224841751 YZVGSTNTZPWDTG-UHFFFAOYSA-N 494.657 5.202 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)ccc1F 224906238 YLKYYIANIJSARW-ZEQRLZLVSA-N 496.533 6.516 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 224927077 QIGYJYWXHLYQEC-QGZVFWFLSA-N 495.878 6.446 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccccc3Br)o2)c(OC)c1 224932533 ITCFZKLZJLJIKT-UHFFFAOYSA-N 479.330 6.041 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 224973925 HHVCDZPATVXGJW-UHFFFAOYSA-N 476.985 5.989 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1C 225151541 ZRXHRAMHTFNVHU-CLJLJLNGSA-N 482.613 5.101 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 225196654 VKPMAAYHZFLCJR-FQEVSTJZSA-N 485.466 5.475 0 40 JKAB CCOc1ccc(Nc2cc(C)nc(NC(=S)NCCNc3cc(C)nc4ccccc34)n2)cc1 225226508 ZGTBGOOGWKCJQF-UHFFFAOYSA-N 487.633 5.182 0 40 JKAB COC(=O)c1cc2cc(NC(=S)N[C@@H](CC(=O)O)c3ccc(Cl)cc3Cl)ccc2s1 225231894 GLIKKKSPHJODFJ-HNNXBMFYSA-N 483.398 5.497 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 225251478 QQEKYTTVNVAUMA-NRFANRHFSA-N 451.007 5.046 0 40 JKAB O=C(CCc1ccc(Cl)cc1Cl)NCc1nc(-c2cccc(Br)c2)no1 225380726 GUQOONRNIJMDNG-UHFFFAOYSA-N 455.139 5.055 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 225556525 MRPFSRHHHCPEFC-UWJYYQICSA-N 465.421 5.403 0 40 JKAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1 225642959 GHARDJJSDDDXSG-HNNXBMFYSA-N 451.394 5.100 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(F)c1 225691547 OVOYDIYIGWEXJH-RRPNLBNLSA-N 499.615 5.321 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c(C)[nH]1 225699362 MGSRHISBKHFPFX-IZZNHLLZSA-N 469.614 5.181 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 225717155 QXIVDUPMRXJOKM-AOMKIAJQSA-N 499.479 6.088 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225722867 FFOQRLAXOBMRHZ-SZNDQCEHSA-N 487.830 6.051 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 225740626 WGMYXPWHICKBCS-MUUNZHRXSA-N 456.630 5.258 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c(C)c1 225800241 QJHOQHPPKOARGL-UHFFFAOYSA-N 473.019 5.491 0 40 JKAB CCC(CC)C(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1 257225005 FEKWZUOSJXMIHK-NDEPHWFRSA-N 485.068 5.813 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3ncccc13)C2)C1(Cc2ccccc2)CCOCC1 257331544 XTIIBIXXMYXYGF-UIOOFZCWSA-N 454.614 5.586 0 40 JKAB O=C1CS[C@@H](c2ccc(OCc3ccccc3F)c(Br)c2)N1c1ccc(Cl)cc1 408557003 LKJYWIDQXQZQFS-QFIPXVFZSA-N 492.797 6.599 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3n2)cc1 408571733 DRUZHXQOZYJOMV-BMRADRMJSA-N 496.998 7.328 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 408576270 GCYXZSKDQSCQQR-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)N[C@H](C)c2ccccc2)cc1C 408582223 VZAFHBVCNJXIIF-GOSISDBHSA-N 488.975 5.111 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 408589032 YAOBQWAUVAKESC-UHFFFAOYSA-N 489.012 5.741 0 40 JKAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1Cl 408596216 TWADWQQXFWDXHS-UHFFFAOYSA-N 477.007 5.189 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)ccc21 408608760 SERASBNGWZOPQM-AREMUKBSSA-N 497.620 5.343 0 40 JKAB Cc1cc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)ccc1NC(=O)c1ccc(Cl)cc1 408611315 VVJYUJGAGHFXQN-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2)cc1 408616859 CMPXBMWDLXYQBR-UHFFFAOYSA-N 456.567 5.315 0 40 JKAB COc1cc(C(=O)Nc2ccc(Br)cc2C(C)C)cc(Br)c1OC 408624976 WJNPEWBGUBUWJE-UHFFFAOYSA-N 457.162 5.605 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1S(=O)(=O)NCc1ccccc1 408675584 JGCIQDZZRMBSQP-UHFFFAOYSA-N 499.803 5.386 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 408675912 LUXJILKAGUKAND-UHFFFAOYSA-N 450.469 6.359 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(F)cc1 408705634 KGPODXZJDWYQFZ-UHFFFAOYSA-N 476.957 5.456 0 40 JKAB CCCCNC(=O)c1c(-c2cnc3ccccc3c2C(=O)NCCCC)cnc2ccccc12 408720785 ZKVNQANSHJKIQP-UHFFFAOYSA-N 454.574 5.510 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408810845 JWOFXNJMEUFGRL-IUXPMGMMSA-N 472.777 6.291 0 40 JKAB CCOc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 408841245 DTUFHJGLTLOVOA-LRXQLKOGSA-N 453.494 5.357 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2ccccc2)cc1)OCc1ccccc1 409004042 WJJSNYGLHKFYNL-MHZLTWQESA-N 450.538 5.830 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)N1CCOc1ccc(F)cc1 409056950 NSWXXTLDJHCZHS-HAHDFKILSA-N 483.948 6.173 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)c(Br)cc1OCc1ccc(C)cc1 409109362 CEGBDRKRHWLVDV-HMAPJEAMSA-N 492.413 6.642 0 40 JKAB COc1cc(CNc2ccccc2)cc(I)c1OCc1cccc(F)c1 409110839 HDYQSKUBDGDMMF-UHFFFAOYSA-N 463.290 5.630 0 40 JKAB CCCc1sc2nc(SCc3ccc(Cl)cc3Cl)n(-c3ccccc3)c(=O)c2c1C 409118026 PUEYDVNYFNAQJZ-UHFFFAOYSA-N 475.466 7.307 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3ccccc3F)c(Br)c2)cc1C 409120797 UHJQERCOXDSEGU-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2ccccc2F)n[nH]1 409151402 BDXUMERONQPZSO-GOSISDBHSA-N 496.395 5.109 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C 409156372 FKIBGJJXGZQOPR-UHFFFAOYSA-N 496.228 5.046 0 40 JKAB O=C(CCC(=O)OCC(=O)c1cccc2ccccc12)Nc1cc(C(F)(F)F)ccc1Cl 409177875 ISAVCPRAPFJADT-UHFFFAOYSA-N 463.839 5.657 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CCS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)cc1 409221779 AWSVUQVFFGLKRN-JOCHJYFZSA-N 493.444 5.137 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409265247 TYTVZGQKIMXYNN-ZYLGRSFDSA-N 463.408 7.542 0 40 JKAB O=C(O)c1ccc(-c2nc3ccc(C(F)(F)F)cn3c2-c2c(O)c3ccccc3oc2=O)cc1 524730726 UOCYBCYVWVMTRP-UHFFFAOYSA-N 466.371 5.197 0 40 JKAB biogenic CCOc1cc(Cl)ccc1-c1ccc(C(=O)O)c(CCc2cc(OC)c(OC)c(OC)c2)n1 585265877 TXXSWAAHTDYCAW-UHFFFAOYSA-N 471.937 5.310 0 40 JKAB CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCn3ccc(C)n3)cc2)CC1 585272970 LWXAHLRZRYDFTM-MUUNZHRXSA-N 481.612 5.250 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN1CCC(c2ccnc(Nc3ccc(F)cn3)c2)CC1 2037676983 FAOYPYSQQVYILP-UHFFFAOYSA-N 453.949 5.139 0 40 JKAB O=C(COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1)Nc1ccc(F)cc1 637784 FECLBBZHSQPSAT-HHHXNRCGSA-N 485.490 5.753 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(C(=O)Nc2ccccc2C(F)(F)F)nc1 694692 PJBGGOAPDCKEOH-UHFFFAOYSA-N 453.342 5.624 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2Cc2ccccc2)cc1 898623 SMSMETTXXUUJFJ-UHFFFAOYSA-N 472.614 5.561 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc(Br)cc1 996972 CPHQXUHWYPYXOF-UHFFFAOYSA-N 481.375 5.133 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2C)cc1 1057889 LCPQAGCXJQLBDM-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccccc2)cc1 1099309 OGMDRFARGUCQTL-UHFFFAOYSA-N 472.566 5.343 0 40 JKAB CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1 1320616 VZYYJTDWRXALNS-VWLOTQADSA-N 454.353 5.563 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)c1 1331844 OFFIXQCKHHQAQU-NDEPHWFRSA-N 482.605 5.584 0 40 JKAB COC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)sc2c1CC[C@@H](C)C2 1790966 MLFSJWACENQOQO-FZKGZDJFSA-N 482.385 5.161 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1cccc(OCc2ccccc2)c1 2061964 WGMMWNPURVDCIR-UHFFFAOYSA-N 454.913 6.980 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)cc1Cl 2062932 PUKOQZLBANFVEN-NFJKTXFASA-N 478.773 5.552 0 40 JKAB Cc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCC3)c2ccccc2n1 2085961 ISPYFODXNHRDES-UHFFFAOYSA-N 498.648 7.358 0 40 JKAB CC(=O)N1N=C(c2cccc(Cl)c2)O[C@H]1c1ccccc1OCc1cccc2ccccc12 2123224 LFFRIQJSRNYMJQ-MHZLTWQESA-N 456.929 6.311 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)CCCNC(=O)OC(C)(C)C)ccc12 2148957 VGRPAVDOIDATJP-UHFFFAOYSA-N 465.546 5.211 0 40 JKAB biogenic COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1Cl 2162225 IPFIELBAQMEIGN-QRVIBDJDSA-N 483.948 6.303 0 40 JKAB CC1(C)Cc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c(=O)n3Cc2ccccc2Cl)CO1 2209846 SMKHQGVJIPVHLQ-UHFFFAOYSA-N 487.408 5.420 0 40 JKAB COc1ccccc1NC(=O)CSc1ncnc2c1sc1nc(C)c3c(c12)CC(C)(C)OC3 2245601 NKDNVNVOOUJESX-UHFFFAOYSA-N 480.615 5.139 0 40 JKAB CCCCn1c(SCC(=O)Nc2nccs2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2264560 OUAXXPVXINVZGZ-UHFFFAOYSA-N 494.686 5.656 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCCCOc1ccc2ccccc2c1 2299827 UPLMJPIZDVAQFX-UHFFFAOYSA-N 483.011 7.510 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2cccc(OC)c2)cc1 2400491 UZNBSLVWVCKIIH-UHFFFAOYSA-N 458.558 5.720 0 40 JKAB CCc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 2406382 WHSYQRGBPLIAGW-UHFFFAOYSA-N 456.571 5.168 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1ccc(Cl)cc1 2430262 IHOLVIBBSOWKJF-HXUWFJFHSA-N 490.781 5.569 0 40 JKAB CCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2ccccc2F)cc1 2431701 VRNVDGFQYNAZKS-UHFFFAOYSA-N 492.576 5.423 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2-c2ccc(Cl)cc2)c1 2453508 YBEPVSKWFHQTIJ-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2cccc(OCc3c(C)noc3C)c2)c2ccc(C)cc2)cc1 2650641 WEVWVIPDAHKKKL-NDEPHWFRSA-N 469.537 6.268 0 40 JKAB CC[C@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)N[C@H](C)c1ccccc1 2768666 XUQLKXIJXYXSHS-IBVKSMDESA-N 453.611 6.559 0 40 JKAB O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(COc2ccc(F)cc2F)o1 2789763 OHJHNMWXXUZOTJ-UHFFFAOYSA-N 452.385 5.600 0 40 JKAB CCOc1ccc(CCn2c(-c3ccc(COc4cc(C)ccc4C)o3)n[nH]c2=S)cc1OCC 2793607 RQUIACXFHQDRDK-UHFFFAOYSA-N 493.629 6.437 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3ccc(C)cc3C)cc2)sc(C)c1C 2888073 FQMYODYXBKWFGK-SFHVURJKSA-N 494.613 5.817 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Sc3ccc(C)cc3)c2c1C 3311348 PZZOAOHNRYBMJZ-UHFFFAOYSA-N 466.653 6.928 0 40 JKAB CCn1c(S[C@@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)nnc1-c1ccccc1OC 3317803 FKRREQATWWOAJT-XMMPIXPASA-N 472.614 6.063 0 40 JKAB CSc1nn(-c2ccc(C(=O)OCc3c(C)cc(C(C)(C)C)cc3C)cc2)c(=S)s1 3324827 GPQNTSDECFLHIK-UHFFFAOYSA-N 458.674 6.657 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2ccc(Cl)cc2)cc1 3364297 MQQGQOIBDBZQGE-UHFFFAOYSA-N 453.926 5.710 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2c(C)n[nH]c2C)n1C1CCCCC1 3388953 RIPXQAOVSRPWDW-UHFFFAOYSA-N 489.045 5.395 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C2CCCCC2)c1C 3389298 VFBLFOFELSJZQR-UHFFFAOYSA-N 472.010 5.678 0 40 JKAB O=C(OCc1nc2ccccc2s1)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 3404992 NWOHIPGQNOISCV-UHFFFAOYSA-N 480.471 5.920 0 40 JKAB CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)nc1C 3643172 XJTDZTPVPHDMOE-SFHVURJKSA-N 450.903 5.164 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)N[C@H](C(=O)Nc1cccc(Cl)c1)c1ccccc1 3664885 UUZLTXZAJWGAQY-NRFANRHFSA-N 463.748 5.522 0 40 JKAB CC[C@](C)(Nc1ccc(C)cc1)c1nnnn1[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C 3683646 LIJIUTCRNKZDLS-KIVSGGDNSA-N 472.464 7.326 0 40 JKAB Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2c1 6193574 SIYPEUUINDWSSW-SIBVEZHUSA-N 468.605 5.177 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)sc2c1CC[C@@H](CC)C2 8430312 OXFPBGIUEKIGGE-UTSBKAFOSA-N 452.403 6.398 0 40 JKAB O=C(c1ccc(Br)cc1)[C@H]1[C@@H](c2ccccc2)[C@@]12C(=O)c1cccc3cccc2c13 8438821 SONHMVPVNIZQRC-FKCDAAJZSA-N 453.335 6.333 0 40 JKAB O=C1[C@H](Oc2ccccc2)[C@]2(c3ccccc3)C[C@@H](c3ccccc3Cl)Sc3ccccc3N12 8452068 HYERAESFAQBMMJ-HPUNYJORSA-N 484.020 7.267 0 40 JKAB CCOC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 8454437 BZJCEZWLZHOVFN-RTWAWAEBSA-N 483.630 6.469 0 40 JKAB Cc1ccc(C)c(OCCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 8755928 WIOWLCVYVFFPFT-NRFANRHFSA-N 474.004 6.296 0 40 JKAB COc1ccc(CN2CC(=O)N3C[C@H](c4ccc(Cl)cc4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8789205 IZMQJJRIASKJBL-BTYSJIOQSA-N 499.998 5.062 0 40 JKAB biogenic COc1ccc(-n2nc3c(c2NC(=O)CC(c2ccccc2)c2ccccc2)CSC3)cc1 8909718 XCJZUJPSAPBSMC-UHFFFAOYSA-N 455.583 5.788 0 40 JKAB Cc1c(C(=O)N(Cc2ccco2)Cc2ccccc2Cl)oc2cc(Br)ccc12 8916225 RFCFATMLUAODRI-UHFFFAOYSA-N 458.739 6.593 0 40 JKAB CCOc1cc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccc(C)cc1 8918630 UENZMJZXLYIJLT-IQPSODPJSA-N 482.624 6.000 0 40 JKAB biogenic O=C(CSc1nc2ccccc2n1-c1ccccc1)N1CCN(c2nc3ccccc3s2)CC1 9086275 HHQAJXLIBDFJCO-UHFFFAOYSA-N 485.638 5.076 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238344 WLILKLAEGPGBJF-PMACEKPBSA-N 465.941 5.135 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)C1 9245468 ZGKFPQQSDLRKCF-KRWDZBQOSA-N 499.398 5.087 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 9309523 PBNXXLRPFGTFCV-UHFFFAOYSA-N 477.033 6.661 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3cccs3)cs2)cc1 9354792 UYRZYVCDOVSGLV-UHFFFAOYSA-N 455.586 5.233 0 40 JKAB C[C@@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]1ON(c1ccccc1)[C@@H]2c1ccccc1 9357749 POFJLUIMNQZBLM-LGVFNWMJSA-N 453.325 5.435 0 40 JKAB CN(C)C(=O)[C@H](Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1ccccc1 9368763 WZXOUDHRWUPDGG-OAQYLSRUSA-N 450.514 5.134 0 40 JKAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccc4ccccc4c3)scc12 9381694 TXJNFSPFXVRINR-UHFFFAOYSA-N 499.548 5.038 0 40 JKAB CC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Oc4ccccc4)cc3)=NN12 9427325 TYEVFGZUOGMCCG-AREMUKBSSA-N 453.542 5.361 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4ccccc4)nc13)O2 9447111 NMEVPTRIGOXQJB-JOCHJYFZSA-N 491.942 5.620 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OCC 9556578 KPCLMYXXICTQQK-HSZRJFAPSA-N 490.581 5.804 0 40 JKAB CCOc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(OC)cc4)=NN3C(=O)c3ccco3)cc2c1 9638759 WFZUHAMTEKKIEY-QHCPKHFHSA-N 475.932 5.880 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C(=O)NC3CC3)c3ccccc3)nnc2-c2cccnc2)c(C)c1 9646578 SPUDDHGKHCETBE-HSZRJFAPSA-N 455.587 5.058 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(C)cc3)nc3c(oc4ccccc43)c2=O)c1 9749695 YBIYZLMXPXPFTG-UHFFFAOYSA-N 485.565 5.239 0 40 JKAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3)c1nc2ccccc2s1 9767297 PIDWGOLXVXAMTG-KBPBESRZSA-N 469.657 5.589 0 40 JKAB CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 9849561 RFSYPAFDOMROQE-UHFFFAOYSA-N 456.630 6.520 0 40 JKAB COc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)N3CCCc4ccccc43)c1C2 9859343 IALFARWNBJDMSE-UHFFFAOYSA-N 495.604 5.920 0 40 JKAB CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nnc1-c1ccc(Cl)cc1Cl 9962807 YNHPZSOVLWTLGO-UHFFFAOYSA-N 475.361 5.053 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc(OCC)c1OCC 10040412 UZAYEGQYGAAMQZ-UHFFFAOYSA-N 451.567 5.076 0 40 JKAB CN(C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(OCc2ccccc2)cc1 11614390 MEQKQOKWAFKGGX-RUZDIDTESA-N 488.971 5.132 0 40 JKAB CCc1cc(-c2nc(N)ncc2-c2ccc3c(c2)OCCCO3)c(O)cc1OCc1cccc(OC)c1 11866394 GBINMBRPNPDDEB-UHFFFAOYSA-N 499.567 5.410 0 40 JKAB biogenic CC(C)(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1 12285483 CLABMIBKPDPWCL-NDEPHWFRSA-N 461.989 5.687 0 40 JKAB COc1ccc(-c2c(-c3ccc(C)cc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC 12461997 RPZTUKWSZDZCER-UHFFFAOYSA-N 453.538 6.769 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCOc2ccc(Cl)cc2)CN1Cc1ccc(F)cc1 12539563 XMCGKEUGZMEAMF-IBGZPJMESA-N 463.940 5.424 0 40 JKAB O=C(O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1cc2ccccc2cc1O 12565129 BVKYWXVDMWFFIA-QHCPKHFHSA-N 465.427 6.101 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)[C@H](C)c3nc4ccccc4s3)ccc2C)cc1 12631085 FEYPKKBWOPDZOA-QGZVFWFLSA-N 495.626 5.247 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)c3ccc(CC)cc3)n2[C@@H](C)c2ccccc2)cc1 12691650 GZZTYSXIULUCSN-NRFANRHFSA-N 485.653 6.566 0 40 JKAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)c(Cl)cc2OC)c1 12693299 RAUBNNNCMHSRBU-UHFFFAOYSA-N 487.021 5.905 0 40 JKAB O=C(Nc1nc(SCc2ccccc2)ns1)c1cn(-c2ccccc2)nc1-c1cccnc1 13014620 OQEQLZHTPIFOCM-UHFFFAOYSA-N 470.583 5.330 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 13074852 KVRCBWYLDQVUTM-UHFFFAOYSA-N 468.478 7.840 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cc1cccs1 13497869 XERSOPXIHKWHDC-RUZDIDTESA-N 466.603 5.111 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13498168 CCSHNPKVDFUPLY-SANMLTNESA-N 478.589 5.466 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500704 CIQDJZMVWGDMNB-RUZDIDTESA-N 472.637 5.430 0 40 JKAB CCOc1cc(-c2ccc(OC)c(OC)c2)c/c(=N\c2ccc3c(c2)OCO3)c2c(C)oc(C)c12 13540358 VMIGBLQERLQTPF-XHLNEMQHSA-N 473.525 6.094 0 40 JKAB O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)N(c1ccccc1)c1ccc2ccccc2c1 13561713 WWIHMCMFBGZBIS-UHFFFAOYSA-N 479.559 5.725 0 40 JKAB CC1(C)Cc2c(sc3c2c2nc(Cc4ccccc4)nn2c(=O)n3Cc2ccc(Cl)cc2)CO1 13733109 UGMXDEVXPZIHAF-UHFFFAOYSA-N 491.016 5.250 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@H]1c1ccc(C)cc1 13811137 WGWACVZMEGCAEC-FTJBHMTQSA-N 466.610 6.485 0 40 JKAB COc1ccc(OC)c(-c2c([C@@H]3c4ccccc4C(=O)N3C[C@H]3CCCO3)c3ccccc3n2C)c1 13942445 MKDQITUWXZFMDM-OLILMLBXSA-N 482.580 5.587 0 40 JKAB Cn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccc(Cl)cc1Cl 14069729 GRDAMGNLXKVJTO-UHFFFAOYSA-N 476.414 5.643 0 40 JKAB CC(=O)Nc1ccc(SCC(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 14162850 SVMICWARCKBWAZ-UHFFFAOYSA-N 470.598 5.248 0 40 JKAB Cc1c(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cccc1-c1nc2ncccc2o1 14277439 XMANBIUFNFYTEH-CSKARUKUSA-N 490.346 7.417 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc2ccccc2o1 15019313 CZSVQWLEYOCFCF-UHFFFAOYSA-N 457.353 5.205 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)C34CC5CC(CC(C5)C3)C4)n2C2CCCCC2)cc1OC 16035648 KOJGNHHTZOUVAM-UHFFFAOYSA-N 495.689 6.345 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)COc1ccc(Br)cc1 16347670 QSDBRCFSQQUMII-UHFFFAOYSA-N 495.402 5.193 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)c3)nc2c1 16611084 IZGKHROVCUAUEY-CQSZACIVSA-N 498.435 7.442 0 40 JKAB O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1cccc2ccccc12 16736726 KJPTTWYGYNMRCR-UHFFFAOYSA-N 463.584 5.000 0 40 JKAB CC(C)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)sc2c1 17245290 LVLNEYFYXAZUEC-INIZCTEOSA-N 457.621 5.235 0 40 JKAB CC1=C(C(=O)OC(C)(C)C)C(c2ccc(C(F)(F)F)cc2)C(C(=O)OC(C)(C)C)=C(C)N1 19594045 CCFOOZNLEUNUFN-UHFFFAOYSA-N 453.501 5.624 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 19973093 QCNUEFIDRSMQPS-SANMLTNESA-N 496.615 5.353 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](C)c3cc(C)ccc3C)c2)cc1 20494263 LZHSDFPWUXSMTR-SFHVURJKSA-N 456.995 5.557 0 40 JKAB Cc1ccc2nc(COc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)cc(=O)n2c1 21100530 IBAGBFFPDMGOEI-UHFFFAOYSA-N 452.873 5.018 0 40 JKAB COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(Cl)cc1 22073675 AULJMIITBFRMQY-KMOWTAILSA-N 474.472 7.276 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 22534288 HIIGHOPNOICBNT-INIZCTEOSA-N 458.967 5.031 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)cc1Cl 24228511 GFMMZBLDBPWIEE-ZIAGYGMSSA-N 494.448 5.325 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 25715927 VVBSXIPOJACDAZ-UHFFFAOYSA-N 456.571 5.960 0 40 JKAB C[C@@H]1CCc2[nH]c3c(C(=O)N4CCCN(c5ccc(C(F)(F)F)cn5)CC4)cccc3c2C1 30679549 KPOIZPVBBWVIKD-MRXNPFEDSA-N 456.512 5.059 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)N1CCC(Cc2ccccc2)CC1 30851888 SGVGKESDIRRGQA-UHFFFAOYSA-N 469.006 5.236 0 40 JKAB CC(C)(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCC2)cc1 32622685 OVXNRVVTFGUKHZ-XMMPIXPASA-N 489.616 5.367 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C1=O)N1CCCC1 33660287 IFTCBEXUVWCNNM-LFIBNONCSA-N 465.021 5.211 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)cc3C)c(Br)c2)cc1 33731745 WEIVYZVWGZVLSC-UHFFFAOYSA-N 467.407 6.258 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cc(-c4nc5cc(C(C)C)ccc5o4)ccc3Cl)o2)cc1C 33761425 WKJXTAINDNIKET-UHFFFAOYSA-N 484.983 8.401 0 40 JKAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4ccc(Cl)cc4)c3c2=O)cc1 35400037 NEOVWWKIOKWLEF-UHFFFAOYSA-N 486.959 5.009 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 38154672 MNFWZFBOPHBPIM-JJTYXIDGSA-N 461.561 5.792 0 40 JKAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccc(C)cc1 38771755 AYOHDQKVUMQADV-GCJKJVERSA-N 483.461 5.111 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CSCc3ccc(Cl)cc3)c2)cc1 44904685 LUGSKCCMCFJEJG-UHFFFAOYSA-N 467.034 6.762 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 57608264 DYMFFAXJJXDGEW-SANMLTNESA-N 496.615 5.353 0 40 JKAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3c(F)cccc3Cl)c(=O)c12 67260356 YDAPKKKEFAXWGC-UHFFFAOYSA-N 487.343 5.978 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 67689448 QSPUGHMTHBBPLJ-UHFFFAOYSA-N 478.017 5.952 0 40 JKAB CCOc1ccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccc(C)c(C)c2)cc1 95547452 YBOQPXXWDLBFNE-IKPAITLHSA-N 457.530 5.129 0 40 JKAB Cc1cc(OC(C)(C)C)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 96134221 UEEXXSRALHXGMD-MHZLTWQESA-N 487.596 6.015 0 40 JKAB in-vitro Cc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)[C@H](c4cccnc4)C3=C(O)C2)cc1 100426036 AQURXAZLEXEGHY-ONOMSOESSA-N 481.552 5.805 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)/N=c2\sc3c(Cl)ccc(C)c3n2C)cc1 100909023 HTPPBQXZEJFUKZ-BZZOAKBMSA-N 486.018 5.052 0 40 JKAB CCCNc1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(=O)oc2ccccc12 101094544 UYQYTECIIMLZGG-UHFFFAOYSA-N 454.523 5.063 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 101359106 CEMSFMQVNAQHFL-BURNTYAHSA-N 469.368 5.124 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@H](C)O)cc4)c(Cl)c3N2)cc1 103087704 KRTZIHXNKOXAIQ-KKXDTOCCSA-N 478.902 5.811 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1 104162509 QZLUIQHNJIWQCR-FYSMJZIKSA-N 482.458 6.401 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(C)cc(C)cc1C 108611285 ICKBADXXRLSYEO-UHFFFAOYSA-N 499.076 5.966 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4cccc(C)c4C)CC3=O)cc2)cc1C 138937394 GUHLSCLUDGIJEN-JOCHJYFZSA-N 486.568 5.247 0 40 JKAB C[Si](C)(C)CCOCn1cc(I)c2c(OC3CCCC3)nc(Cl)nc21 218169745 NMKDPAYRBYNTAJ-UHFFFAOYSA-N 493.849 5.323 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 222399319 AEYJFWCGUPBIBR-FQEVSTJZSA-N 495.845 5.122 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC(C)C)c(Br)c1 222491672 TVTZDZITTMAARS-QFIPXVFZSA-N 489.454 5.031 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222671960 RKRSRVIMAMHOOH-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2cccc(Cl)c2C)cc1 223165635 SQLWUMAAUMYECE-FQEVSTJZSA-N 497.060 5.518 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 223361909 SRJYJKHVEKGZQY-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccccc2)c(C)c1 223404608 FTPAVYPTVGXACQ-QHCPKHFHSA-N 464.631 5.301 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C(=O)NCCC2=CCCCC2)c2ccccc2)cc1 223558383 KMPSWXHAXLSTGR-HKBQPEDESA-N 496.651 6.015 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 223827263 BTCIKXBHWVGLLG-JWQCQUIFSA-N 458.562 5.587 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 223885011 IRWGJNQWYBLXMU-XMMPIXPASA-N 493.475 6.185 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224037899 YSOOUIYZWYSYGF-LOSJGSFVSA-N 499.548 5.034 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 224102362 LWSWLLWPZLBGIV-NDEPHWFRSA-N 456.630 5.321 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 224349884 HFCUCJJGMBBHJO-FTJBHMTQSA-N 474.029 7.043 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(C)cc1 224553376 UAWZLQWHJYRDJH-SANMLTNESA-N 466.622 5.029 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224810280 NUOYWIJHCXBJRK-NDEPHWFRSA-N 472.629 5.155 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)ccc1F 224911054 SSLIDHPDSSJIBT-ZEQRLZLVSA-N 473.529 5.664 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 224920922 DDHFYSWDOMGRLQ-IBGZPJMESA-N 491.459 6.019 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224947298 LNWZXSBSYHVXRD-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224973000 KBVKPPDGDHRUFF-HHHXNRCGSA-N 460.593 5.231 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1 224986661 UKKJKLUQGONUML-UHFFFAOYSA-N 493.412 5.899 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225191827 XRNNJWFUSKEICH-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 225310695 JAHAWFGJCDSWIA-ZWKOTPCHSA-N 465.421 5.321 0 40 JKAB COC(C)(C)CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1Cl 225552600 IFDBIUSCTGABPD-UHFFFAOYSA-N 464.433 7.028 0 40 JKAB CC1CCN(CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)CC1 225580273 IFQCUPXSGDBQAC-UHFFFAOYSA-N 471.041 5.528 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 225748488 QXENXDYRQYDFFX-YCRPNKLZSA-N 469.840 5.911 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(c3ccccc3)Cc3ccccc3C2)cc1C(F)(F)F 225955313 VQHPHFKUJKEMPZ-UHFFFAOYSA-N 453.504 6.416 0 40 JKAB Cc1csc(Nc2cccc(C(=O)N3CCC[C@@H](c4cccc(-c5ccc(F)cc5)n4)C3)c2)n1 257200165 ACFVLPZZKANMSF-OAQYLSRUSA-N 472.589 6.416 0 40 JKAB COc1ccc(CCc2nc(N3CCC[C@@H]3c3cccc(Br)c3)ncc2C(=O)O)cc1 257299511 RQJYEUYWIUMQIY-JOCHJYFZSA-N 482.378 5.073 0 40 JKAB COc1cc(C(=O)Nc2cccc(F)c2)cc(I)c1OCc1ccccc1 408554474 FAXFOTKAAPPTDH-UHFFFAOYSA-N 477.273 5.270 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 408613433 UFQYIFVOKHXRGT-UHFFFAOYSA-N 468.937 5.375 0 40 JKAB COc1cccc(Oc2ccc(NC(=O)c3ccc(OCc4ccccc4)c(OC)c3)cc2)c1 408620799 MIEZGMPZRLFVQK-UHFFFAOYSA-N 455.510 6.327 0 40 JKAB C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)C(=O)c1ccccc1 408637378 JOCYGHLQXQJCEY-NFBKMPQASA-N 479.532 5.800 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1 408643903 CQRATJBPKXTUMK-UHFFFAOYSA-N 480.948 5.731 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1 408644801 HLULKPGQZKDSRI-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(NC(=O)c5ccccc5)cc4)cc3)C(=O)[C@H]2C1 408688084 WALGDPWJOBASCY-RPBOFIJWSA-N 479.536 5.037 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3C)n2)cc1C 408696324 ZSZVHUUDRACCRA-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3C)nc2-c2ccc(Br)cc2)cc1 408697467 JORLWLMQDWRXAH-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(F)cc2)cc1C 408697936 MXTHYAMUOXFWIL-UHFFFAOYSA-N 479.353 6.013 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nn2-c2ccccc2)cc1 408698715 RTURHZDTCOJAOV-UHFFFAOYSA-N 475.390 6.381 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2cccc(Cl)c2C)nc1-c1ccc(Cl)cc1 408699077 RINRHPPICGMTCF-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 408719940 HRLKUVSNHVOXQS-KNWZFJHESA-N 496.006 6.446 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408973296 LHUCIUBYBDMSJY-RUZDIDTESA-N 450.991 5.087 0 40 JKAB CN(C(=S)Oc1ccc(C(=O)Nc2ccc3nccnc3c2)cc1)c1ccc2ccccc2c1 408975826 NZVJCHAXMGLXIS-UHFFFAOYSA-N 464.550 5.835 0 40 JKAB CCc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 409007532 XPTYAAHDFWQXJV-UHFFFAOYSA-N 477.413 5.385 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2c(C)cccc2C)C1=O 409153764 FDNBBNWCKNWEPG-HYARGMPZSA-N 460.555 5.530 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)c1 409159399 ZXGOHTVLVTVYGK-UHFFFAOYSA-N 452.624 5.680 0 40 JKAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O 409226225 PXXNVTHBGCRTGR-UZPSYVQNSA-N 462.930 5.331 0 40 JKAB Cc1cccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)c1 409237689 KXFSBFWEWGFLIK-OEAKJJBVSA-N 491.385 5.738 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)C2=O)c1 409250877 YRGLWNVETRFWDE-ZMOGYAJESA-N 490.390 6.398 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc3ccccc23)N[C@H]1c1ccccc1OCC 409333346 GNZCYCUIXRUQKS-VWLOTQADSA-N 460.599 6.009 0 40 JKAB CCOC(=O)COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)cc1Br 409337627 WGXVTQPYPORRNC-UHFFFAOYSA-N 491.407 5.427 0 40 JKAB CC1(C)Oc2ccc(Cc3ccccc3)cc2[C@H]2O[C@@H](COc3ccc(F)cc3)[C@@H](C(=O)O)C[C@@H]21 585264483 DOLBYBFOEHXXQV-LTMODKEVSA-N 476.544 5.814 0 40 JKAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCn3nc(C)cc3C)c2)CC1 585270437 CUSDLOLUCDLYQD-NDEPHWFRSA-N 481.612 5.168 0 40 JKAB N[C@@H](Cc1ccccc1)C[C@H](O)[C](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 1560406088 MNDYGRSUVVGFLA-CDZUIXILSA-N 463.645 5.784 0 40 JKAB CC(C)c1ccc(NC(=O)N2CC[C@@H](CC(=O)O)[C@@H](CC3=NCCc4cc(F)ccc43)C2)cc1 1772593028 WKWNKSPYCAXLIQ-FPOVZHCZSA-N 465.569 5.329 0 40 JKAB CC(=O)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)O[C@H]1c1cc(Cl)ccc1OCC(=O)O 2037879279 KTMREPOPYVYUPB-DOQQYFFYSA-N 499.390 6.649 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c1 724766 WDJBAQHTUUCGNP-UHFFFAOYSA-N 482.005 5.784 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)Nc1ccc(Br)cc1 863688 CBFNLVORTOGVDT-UHFFFAOYSA-N 481.375 5.133 0 40 JKAB CN(Cc1ccccc1)C(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 867025 MBHRUCZQSITTKU-IAGOWNOFSA-N 483.321 6.122 0 40 JKAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3N2)c1 884169 YCNZYIRQRIZLQT-HKUYNNGSSA-N 462.497 5.526 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(C)cc2)c1 898992 RWSRYLBXNQCCBG-UHFFFAOYSA-N 477.611 5.306 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=S)Nc3ccc(C)cc3)cc2c1 920159 GRXVNECPEIBMPP-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(OC)cc3C)n2)cc1 920514 WMMPTILCDYKDDJ-UHFFFAOYSA-N 477.508 5.609 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](N(C(=O)c3ccc(Cl)cc3Cl)c3ccc(C)cc3)C2=O)cc1 956464 DTUUGTHFPJLAHI-JOCHJYFZSA-N 467.352 5.589 0 40 JKAB Cc1cccc(NC(=O)c2cccc(NC(=O)c3cc(Br)ccc3Br)c2)c1 1006520 MCAPASWLOKANEW-UHFFFAOYSA-N 488.179 6.025 0 40 JKAB COc1ccccc1C(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccco2)c2ccccc21 1252755 REHKIPFTQBZIHN-NLFFAJNJSA-N 466.537 6.115 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(Cc1ccccc1)C(=O)c1cccs1 1333557 QXJFJLAWNXIYAU-DEOSSOPVSA-N 450.579 5.720 0 40 JKAB Cc1ccccc1CCN(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccs1 1341804 VGEHFZGHUJLIRX-XMMPIXPASA-N 450.604 5.525 0 40 JKAB CC1(C)Oc2ccc(C(=O)Nc3ccccc3)cc2N(Cc2c(Cl)cccc2Cl)C1=O 1342402 BYMZPLMTFLPPRC-UHFFFAOYSA-N 455.341 5.950 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCC(=O)N(Cc4ccccc4)C(C)(C)C)n12)CCCC3 1372309 KBHZLNNYDAVEKE-UHFFFAOYSA-N 479.675 5.446 0 40 JKAB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c23)C1 1783371 PPKOKAHRBJSWTR-SNVBAGLBSA-N 471.957 6.219 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2ncnc3sc4c(c23)CCCC4)C1=O 1802675 QLURUBJLHKRHRG-GOSISDBHSA-N 472.035 5.537 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(OC(C)C)c4)c3)nc2c1 1861025 HOFWRYAEVVCCTP-KRWDZBQOSA-N 462.977 7.701 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(Cl)c(Cl)c4)c3)nc2c1 1865207 CMJXFRJEIKXFOY-ZDUSSCGKSA-N 473.787 8.221 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2cccs2)N1c1ccc(N(CC)CC)cc1 1901533 NIDSJGVWQZMTCD-DEOSSOPVSA-N 483.037 6.150 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c2)cc1 2069817 RMMAHINFEQKZEO-LJQANCHMSA-N 479.020 6.932 0 40 JKAB CC(C)Cc1nc2sc3c(SCc4c(Cl)cccc4Cl)ncnc3c2c2c1CCC2 2220901 YZBLODNESAMSMY-UHFFFAOYSA-N 474.482 7.526 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2C)o1 2226176 AOPSEPXLYXYMQR-UHFFFAOYSA-N 458.901 6.978 0 40 JKAB COc1ccc(-c2oc3ncn4nc(Cc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1 2263039 AUAKLPCUGKZVOG-UHFFFAOYSA-N 462.509 5.813 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccs3)sc2c1 2360796 TZKJMZZHNQBYBE-OAQYLSRUSA-N 458.564 6.337 0 40 JKAB CCCNC(=O)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2 2408337 CAFZRTXTDZZUPD-UHFFFAOYSA-N 484.402 6.997 0 40 JKAB COc1ccc(NC(=O)CSc2nc(SC(C)C)nc3sc4c(c23)CC(C)(C)OC4)cc1 2425489 BZMSIWIAGSCIAV-UHFFFAOYSA-N 489.688 5.783 0 40 JKAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)n1 2620528 RNQJORZKKSFYDU-UHFFFAOYSA-N 456.955 5.168 0 40 JKAB O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 2660008 WXLKGLMUBKXCDV-XMMPIXPASA-N 481.335 5.372 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)n2ncnc2N3)cc1OC 2707262 GCPDYUZNSONSFI-RPWUZVMVSA-N 458.543 5.307 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2cccc(C)c2)c1 2715933 FPQCWVSIHNEYKO-UHFFFAOYSA-N 469.566 5.788 0 40 JKAB CC[C@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)Nc1ccc(F)cc1 2969428 VUCAUCLOQZRPHM-NRFANRHFSA-N 457.534 5.593 0 40 JKAB COc1cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 3003689 VLNZWUTXOVPXEK-YBFXNURJSA-N 451.837 5.051 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4C)c3N2)cc1OC 3012504 VTIUVTXDRXNITF-YLJYHZDGSA-N 494.901 5.775 0 40 JKAB COc1ccc(C(=O)C[C@@H](Nc2ccc(I)cc2)c2ccc(C(C)C)cc2)cc1 3082788 QFEQWJJMOJHTSZ-XMMPIXPASA-N 499.392 6.849 0 40 JKAB Cc1ccc([C@H](NC(=O)Nc2nc(-c3ccccc3)cs2)C(Cl)(Cl)Cl)cc1F 3187723 FITCISGPDGCZAY-INIZCTEOSA-N 458.773 6.491 0 40 JKAB Cc1cc(I)ccc1NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21 3226770 LJPQDMMYDLQPEB-UHFFFAOYSA-N 499.304 5.019 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)c(Cl)c1 3236658 QMYQMRREEOKVGQ-JOCHJYFZSA-N 492.988 5.472 0 40 JKAB COc1cccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3-c2ccccc2)c1 3252801 RTAOWZRDUAQKJG-UHFFFAOYSA-N 498.564 5.262 0 40 JKAB O=C(CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)NCc1cccs1 3257922 WDTJFIUFRRSCKD-UHFFFAOYSA-N 489.647 5.584 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1cc(Cl)cc(Cl)c1 3271722 PJFCUUQMHWXWQS-UHFFFAOYSA-N 479.408 6.627 0 40 JKAB COc1cccc([C@H]2c3c(C)nn(-c4ccc(Cl)cc4)c3N=C3C=Cc4ccccc4N32)c1 3290259 WRVVQHYLCPHQET-SANMLTNESA-N 452.945 6.509 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1 3295612 NLKMCYFWEFLUDW-UHFFFAOYSA-N 483.597 5.107 0 40 JKAB Clc1ccccc1-c1nnc(SCc2cn3cc(Br)ccc3n2)n1C1CCCC1 3307160 JTCXITSAVMXBLJ-UHFFFAOYSA-N 488.842 6.416 0 40 JKAB CCc1ccc(NC(=O)CSC2=N/C(=C/c3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2)cc1 3308301 OZPGPCLPVFZCHU-OEAKJJBVSA-N 499.592 5.402 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(OC(F)F)c(OC)c2)c1 3330412 FHTJJGHOAJYZFV-UHFFFAOYSA-N 483.389 6.369 0 40 JKAB CCOc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3347891 BIVFIMBSQJMFCT-NSHDSACASA-N 466.346 5.095 0 40 JKAB CCSc1nnc(NC(=O)/C=C/c2c(C)nn(Cc3ccc(Cl)cc3)c2Cl)s1 3362673 APKCEVCWKASEFR-CMDGGOBGSA-N 454.408 5.162 0 40 JKAB Cc1ccc(-c2nc(C)sc2C2=C(c3ccc(S(=O)(=O)N4CCCCC4)cc3)COC2=O)cc1 3369123 KDRMKPHCESSSQP-UHFFFAOYSA-N 494.638 5.069 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(O)cc2)N1Cc1ccccc1Cl 3656103 VSFFRFMQJKCXHK-NRFANRHFSA-N 452.293 5.551 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1ccccc1 3769457 QBPBJQAMWXVAPG-YDZHTSKRSA-N 483.948 6.303 0 40 JKAB Cc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nc1 4762690 IXIFHDUJXKUAPF-ZSBIDBKNSA-N 459.634 5.641 0 40 JKAB Cc1cc(C)c2c(N)c(C(=O)c3ccc(C(=O)c4sc5nc(C)cc(C)c5c4N)cc3)sc2n1 6194649 XJJBWPZRGKVSAV-UHFFFAOYSA-N 486.622 5.766 0 40 JKAB O=C(Oc1ccc(F)cc1)/C(=C\c1nc2ccccc2n1-c1ccccc1)c1ccc(F)cc1 6446867 GIMIMKAKTSTTTC-MOHJPFBDSA-N 452.460 6.450 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)Nc4ccccc4OC)c(N)c23)cc1 8441463 SJTAPUYUXAVKRR-UHFFFAOYSA-N 495.604 6.790 0 40 JKAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C)c(Cl)c2)c2sccc23)cc1 8589423 WZMXRGJBMPZRRA-UHFFFAOYSA-N 484.006 5.440 0 40 JKAB Cc1ccccc1NC(=O)C1(N(Cc2ccco2)C(=O)Cc2c[nH]c3ccccc23)CCCCC1 8751190 ZJDYIVKZPDXGEJ-UHFFFAOYSA-N 469.585 5.982 0 40 JKAB Cc1c(C(=O)Nc2ccc(Br)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 8753798 UCMSYTODQWSWCN-UHFFFAOYSA-N 474.318 5.399 0 40 JKAB Cc1cc(C)n(-c2cc3cc(Br)cc(Br)c3nc2-c2ccccc2)n1 8782250 RYHJPXNDBYXASY-UHFFFAOYSA-N 457.169 6.229 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1F)c1ccccc1Cl 8810380 WLKCTFIAPHWFAF-UHFFFAOYSA-N 483.746 5.295 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3c(C)c(C)cc(C)c3C)CC2=O)cc1 8828182 SYGIMFWMMNIVFD-QFIPXVFZSA-N 453.586 5.847 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)cc1 8835446 URROKQGSQJCLMQ-UHFFFAOYSA-N 495.604 6.810 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 8898780 SPVFTHPHLLVLMR-RUDMXATFSA-N 484.737 5.966 0 40 JKAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ccc(C(=O)OC3CCCCC3)cc2)c1 8904179 HEEWTROVMLHHJJ-UHFFFAOYSA-N 470.591 5.100 0 40 JKAB CC[C@@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 8952308 CDBKRFRMPWKELU-OAQYLSRUSA-N 461.514 5.043 0 40 JKAB biogenic O=c1/c(=C\c2cc(Cl)cc(Cl)c2OCc2ccccc2)sc2nc3ccccc3n12 9191277 CPAIZMBZXOJLCX-RGVLZGJSSA-N 453.350 5.343 0 40 JKAB CCc1ccc2oc(C(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)cc(=O)c2c1 9194556 VAUSRPBTZXXNPG-UHFFFAOYSA-N 486.911 6.260 0 40 JKAB Clc1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 9210146 BUULQEGIVKOLHY-WMZHIEFXSA-N 483.749 6.074 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 9238894 NRPBZRVANZGULC-ZWKOTPCHSA-N 497.930 5.055 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 9295671 PNLLEDSXQOKVNQ-UCQKPKSFSA-N 465.958 6.164 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2Cl)[C@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 9331557 JDQFDOLKFNMHEZ-SANMLTNESA-N 491.016 6.215 0 40 JKAB Cc1cccc(C)c1NC(=O)CNC(=O)c1cc2c(C)nn(-c3ccccc3Cl)c2s1 9336847 VDQKEIZTLDWPPH-UHFFFAOYSA-N 452.967 5.034 0 40 JKAB O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 9348455 IAOZNWNXOVITLT-UHFFFAOYSA-N 476.467 5.585 0 40 JKAB CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1 9368995 FNMRSPMBJJQKMU-UHFFFAOYSA-N 484.625 5.470 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)c1ccc(Cl)cc1Cl)CC2 9391259 JAIIXCDZNVUWQU-QFIPXVFZSA-N 490.358 5.968 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccncc2NC(=O)c2ccc(OCCCC)cc2)cc1 9404651 VSQVHKHPOOMJDT-UHFFFAOYSA-N 461.562 5.944 0 40 JKAB CC[C@H](c1nnc(SCc2csc(-c3ccc(C)cc3)n2)n1Cc1ccccc1)N(C)C 9462625 UCKOQQGSLUUPFN-JOCHJYFZSA-N 463.676 6.063 0 40 JKAB Cc1ccc(Nc2nc(NCC(=O)Nc3cc(Cl)ccc3C)nc(Nc3ccc(C)cc3)n2)cc1 9908047 YREOOLWZDKTMJR-UHFFFAOYSA-N 487.995 5.988 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128693 DLVQVAXITJYIAR-IBGZPJMESA-N 483.804 5.175 0 40 JKAB CC(C)(C)c1ccc([C@H]2c3c(-c4ccc(Cl)cc4Cl)nnc(O)c3Nc3nnnn32)cc1 10298237 FMCUXJOYGQCGFR-IBGZPJMESA-N 468.348 5.135 0 40 JKAB O=C(c1ccc(Br)o1)N1N=C(c2cccs2)C[C@@H]1c1ccc(Br)cc1 11852696 UTMGSICSRHRPNP-CQSZACIVSA-N 480.181 5.858 0 40 JKAB CCOC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cc(SC)ccc2Cl)CC1 12413565 FFZVQNSRYRVRMW-UHFFFAOYSA-N 468.406 5.246 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 12555330 ULFVGKBHARROBD-LLBVYWAGSA-N 491.600 6.906 0 40 JKAB O=C1N[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccccc1Cl 12579448 RSZMCSJWWLZJRP-PXKPWODBSA-N 459.958 5.399 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(c3ccccc3)C(C)C)n2-c2ccc(C)cc2)cc1 12590494 TYRSRDCYHDRKGS-UHFFFAOYSA-N 472.614 5.785 0 40 JKAB COc1cc(OC)c2cc(-c3nc4ccccc4[nH]3)c(-c3ccc(Br)cc3)nc2c1 12600257 HKINUUIEMNDUTM-UHFFFAOYSA-N 460.331 6.225 0 40 JKAB CC(=O)Nc1cccc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)c1 12910906 VRYFYPCOIONTGL-UHFFFAOYSA-N 466.588 5.003 0 40 JKAB CSc1ccc([C@@H]2Nn3c(nnc3[C@@H]3CCCO3)S[C@@H]2C(=O)c2ccc(C)c(C)c2)cc1 13015690 XKJZXHRPGZQTAP-ONTIZHBOSA-N 466.632 5.110 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1cc(Cl)ccc1Cl)CC2 13056053 KJGDJZHKSJOXCU-RUZDIDTESA-N 471.384 5.597 0 40 JKAB CC[C@H]1CCCCN1C(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@H](C(C)(C)C)C3 13065335 HOOKQDJPIZGWKB-ROUUACIJSA-N 471.736 6.603 0 40 JKAB CN(C)c1ccc(-c2noc(C3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)n2)cc1 13083763 ZYHIMASACXZXPC-UHFFFAOYSA-N 466.585 5.341 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1nnc(-c2cccs2)o1 13115437 QYULKZGQHFQZHQ-CQSZACIVSA-N 457.650 6.400 0 40 JKAB Cc1cc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 13129212 IGVMLQIIHJQJMI-UHFFFAOYSA-N 452.967 5.753 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1 13131755 UZTSBDMMRJSSJV-GGXMVOPNSA-N 463.556 6.409 0 40 JKAB CCOC(=O)C(C)(C)[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OCc4ccccc4)CC[C@@H]32)C1 13408565 VNGJFXUXGJXUPC-OPVGGYBHSA-N 496.732 6.935 0 40 JKAB biogenic CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494990 RFXOKQYPLZQEBU-SANMLTNESA-N 488.611 5.621 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O 13495925 XKPOCFSNVNDKJF-MHZLTWQESA-N 498.675 5.833 0 40 JKAB Cc1ccc2cc(CN(C3CCCC3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498526 OUJUMELNPLSWRN-RUZDIDTESA-N 462.642 5.470 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13499031 TVLWEFCELCXHBQ-VWLOTQADSA-N 462.642 5.388 0 40 JKAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccc(C)cc2)cc1 13501818 LEVVKMNEVDPRMV-DEOSSOPVSA-N 492.645 5.168 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)c4n[nH]c(C)c4[C@H]3c3ccc(Cl)cc3Cl)c2c1 13550688 HPJHBNIIVHKESP-JOCHJYFZSA-N 455.345 5.303 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)Nc4ccc(Br)cc4)ccc32)cc1 13583693 TWMBQVQUCSFEGX-UHFFFAOYSA-N 485.403 5.151 0 40 JKAB O=C(NCCSCc1ccccc1F)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 13613466 SIWYMCXXWDXVMP-AREMUKBSSA-N 480.630 5.263 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)c1 13683299 YHXWECNLBFNIHQ-UHFFFAOYSA-N 485.414 5.045 0 40 JKAB CC[C@@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714897 LMTGVAACRXAZCH-NRFANRHFSA-N 458.967 5.316 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716404 BYGFTDQSMQRFPV-VWLOTQADSA-N 466.603 5.066 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(CN2CCCC2)cc1 14121382 KVWQKFXEDOCLSN-QFIPXVFZSA-N 462.421 5.372 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(-c2oc3ccc(F)cc3c(=O)c2C)ccc1C 14169552 KZUAMRRABLASBH-UHFFFAOYSA-N 451.519 5.431 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1 14271228 PAORARAWFDXCPF-UHFFFAOYSA-N 458.370 5.301 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)N(C1CCCCC1)C1CCCCC1 14358233 FHQHXLBOULIEDV-UHFFFAOYSA-N 496.120 7.324 0 40 JKAB COc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16195618 XAXZGMGSFBTIOU-UHFFFAOYSA-N 482.205 6.028 0 40 JKAB COc1ccc(C(=O)NCCCCCCCCCCCCNC(=O)c2ccc(OC)cc2)cc1 16216332 YZZWPUZVYFEULT-UHFFFAOYSA-N 468.638 5.765 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1cccc(I)c1 16399206 LRRNKYQHOPEOOJ-UHFFFAOYSA-N 485.561 5.378 0 40 JKAB COc1ccccc1OCCCCn1c([C@@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 16776857 SHHYUVCIRJHBQQ-HSZRJFAPSA-N 469.585 5.420 0 40 JKAB Cc1cccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C(C)C)cc3)CC2=O)c1 16902646 CLDRCHAUTUBXGP-ILBGXUMGSA-N 483.612 5.429 0 40 JKAB C[C@H](CCN1CN(CC[C@H](C)CC(C)(C)C)CN(CC[C@H](C)CC(C)(C)C)C1)CC(C)(C)C 19319869 MFZGZCKIFRFNDH-GMQQYTKMSA-N 465.855 8.166 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)sc2c1 20411824 NODZNFXEOHAJIL-UHFFFAOYSA-N 485.359 6.136 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c2ccccc2)cc1 20461006 PZETULBJTIPHLF-MUUNZHRXSA-N 484.621 5.481 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2Cl)CC1 21123610 ZTKWGFIOVJHFKN-WEVVVXLNSA-N 494.850 5.993 0 40 JKAB CC(C)(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255359 JUSSRASNSRMQMC-UHFFFAOYSA-N 475.976 6.410 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 22303808 STRDJCAMCVPVLB-LJQANCHMSA-N 456.995 5.030 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@@H](C)Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 22570551 GYSRHOTXMQCARF-QGZVFWFLSA-N 462.571 5.627 0 40 JKAB C[C@H](OC(=O)COc1ccc(Oc2ccccn2)cc1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 24984460 INKDVCKETCJGJB-SFHVURJKSA-N 476.529 5.052 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1 25388591 FSOJWSZXMAOQKB-ILSYOEHVSA-N 492.641 6.161 0 40 JKAB CSc1ccc([C@H](Nc2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 26770854 ZGZBJTHYRMUYLF-VWLOTQADSA-N 458.652 7.541 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(F)cc1 32116806 POTKPFKYSZKSQB-UHFFFAOYSA-N 486.322 5.229 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)COC(=O)c1ccccc1Nc1ccccc1 32124577 HPXKWVBNZQLLDG-UHFFFAOYSA-N 453.336 5.605 0 40 JKAB O=C(Nc1nc2ccc(N3CCOCC3)cc2s1)c1cccc2c(Br)cccc12 32126378 FSKVCPUVCZLERR-UHFFFAOYSA-N 468.376 5.301 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3cccc(Cl)c3)cc2s1 33000716 XAHWWOCFCQOCMJ-UHFFFAOYSA-N 484.002 5.941 0 40 JKAB CC(C)n1c(SCC(=O)Nc2ccccc2Cl)nc2c(-c3ccccc3)cn(C)c2c1=O 33114484 NMYLLLIXGKCVQJ-UHFFFAOYSA-N 466.994 5.367 0 40 JKAB CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1cccc(Cl)c1 33710247 ZNEJWXDOCWKLKJ-UHFFFAOYSA-N 481.061 5.811 0 40 JKAB Cc1cc(C)cc(N2C(=O)N=C(O)/C(=C\c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)C2=O)c1 34706124 UZHMTVOXANMJHI-MFKUBSTISA-N 497.551 5.444 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2ccccc2)c(Cl)c1 34839323 ZSCWSHQOJNOZDX-QFIPXVFZSA-N 483.977 5.125 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Br)c(OCC)c(OCC)c1 34861464 PXJPDLPIQWCJDW-KRWDZBQOSA-N 467.385 5.014 0 40 JKAB CCN(CC)CCOc1ccccc1NC(=O)c1sc(COc2ccc(Cl)cc2)nc1C 36398386 CYKOCEZUJJMFLL-UHFFFAOYSA-N 474.026 5.657 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 38753249 QIAMOGDWMOBANR-JOCHJYFZSA-N 491.034 5.659 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc(SC)cc3)[C@H]2c2ccc(C(=O)O)cc2)cc1 40485645 OFZJKJWTLRESKI-QHCPKHFHSA-N 461.539 5.168 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 57313069 WDKAQQLEDSYZDN-UKTHLTGXSA-N 458.876 7.199 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641865 QBDFALKBHAJNML-MUUNZHRXSA-N 498.675 6.099 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1 59488297 YNRARWRTHFXIAS-NDENLUEZSA-N 488.348 5.414 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccc(-c2ccccc2)cc1 59489085 WUZLXEFTZORNDN-MUUNZHRXSA-N 486.493 6.630 0 40 JKAB CCc1ccc(-n2nc(-c3nc(-c4ccc(Br)cc4)no3)c3ccccc3c2=O)cc1 64950072 QFEOBKLYNZZAJU-UHFFFAOYSA-N 473.330 5.428 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 66088036 QKRXUQSWZKTAMA-UHFFFAOYSA-N 478.854 5.637 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nc3ccsc3c2=O)c1C 67217309 XMCMLTVNQHXQQA-UHFFFAOYSA-N 490.437 6.102 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3c(C)cccc3Cl)nc3ccsc3c2=O)ccc1F 67673712 BYPURZCWVSPASP-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB C[C@@H]1CCC[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(C(N)=O)c(Cl)c2)[C@@H]1C 72273989 WRJUCPRGDABAGW-STXHMFSFSA-N 457.958 5.026 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1cc2c(c3ccccc3n2CC2CC2)n1-c1ncccn1 96037437 ATSFLIHGOMXETK-UHFFFAOYSA-N 455.949 5.369 0 40 JKAB CCC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 100521158 TYTGQQPFKDTGQU-XGFDYLOESA-N 461.561 5.792 0 40 JKAB CC1(C)[C@H]2CC[C@@]1(C)c1c2c(C(=O)Nc2ccc(Br)cc2)nn1-c1ccccc1 100983469 RMXXFXRCDNUSBX-UUOWRZLLSA-N 450.380 6.062 0 40 JKAB Cc1ccc(-c2ccc(OC(=O)c3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)cc3)c(C)c2)cc1 102077652 IMVRINWBGBJPJH-YEPDLNCFSA-N 489.571 5.747 0 40 JKAB O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 102649021 AQPAZHNEHYWLPH-XXVOEFFYSA-N 461.517 5.130 0 40 JKAB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102742131 MMWXNOTWBPHFDY-KWXIBIRDSA-N 486.568 5.234 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)nnc1-c1cccs1 102891105 PYDHKLRKJIJFNN-MLHJIOFPSA-N 468.648 5.037 0 40 JKAB COC1(O[C@H]2CC[C@H]3[C@H]4CCc5cc(OC(=O)c6ccccc6)ccc5[C@H]4CC[C@]23C)CCCCC1 104395426 JHNNSDUCBVALIT-QSXRPSNWSA-N 488.668 7.454 0 40 JKAB Fc1ccc(COc2ccc(Br)cc2CNc2ccc(Cl)c(Cl)c2)cc1 107027790 SOIQJBYYEYMBMQ-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)cc1 107835655 IHVDHIUORVIYSL-UHFFFAOYSA-N 455.798 5.481 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1C 108079238 NORQWXXDTOTXDA-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB C[C@H](NC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1C[C@H]2CC[C@H]1C2 108914482 CFOGGFIMLSKXAB-NWZZKEMCSA-N 460.496 5.277 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 216488502 LDVIQDVLEUUAAE-UHFFFAOYSA-N 466.946 5.555 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 222787107 PIMZOJWADDMKOQ-XMMPIXPASA-N 499.438 5.375 0 40 JKAB C[C@@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222929525 KOYUAKFYJARYOK-CYBMUJFWSA-N 489.852 5.169 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223079389 LOKABAKJZWFYBE-HXUWFJFHSA-N 452.639 5.257 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)s1 223102831 XSDYWMPHXIHFTE-UHFFFAOYSA-N 476.649 5.019 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1C 223407169 QVUWNKNVFYZSEM-OAQYLSRUSA-N 485.049 5.646 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223806882 YXELTKMVNKZOCS-HXUWFJFHSA-N 451.394 5.096 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223822670 VTKOQPLFKAJBHP-FQEVSTJZSA-N 455.042 5.872 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c1 223906996 COHUJBKLCPDUFD-CLJLJLNGSA-N 469.614 5.124 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 224054897 HABQSFIJCZHMAF-GDLZYMKVSA-N 494.635 5.693 0 40 JKAB Fc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c(Br)c1 224184018 ZECHLBNNVWPUMJ-XZOQPEGZSA-N 494.389 6.420 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 224363502 PDFOTXBNOKMMTC-XMMPIXPASA-N 473.082 5.748 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 224367095 LTYNWEUQRYOOGR-HHHXNRCGSA-N 492.660 5.534 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 224488254 LHUNJVXGVDPKNC-JOCHJYFZSA-N 497.850 5.892 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)cc1 224505224 GWWBPWYPGIMYJX-PKTZIBPZSA-N 493.405 5.951 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 224527436 CHIZDSLKEOCFJD-QFIPXVFZSA-N 481.851 6.056 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1cc(C)cc(C)c1C 224615455 SFJLFJVKHRAIGG-UHFFFAOYSA-N 481.592 7.634 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)c(OC)c1 224813808 YDZKISUTVGVQIX-UIOOFZCWSA-N 470.598 5.375 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 224904834 HQFMJSUGFAAZKR-QGZVFWFLSA-N 479.473 5.952 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 224922846 KDLNNHUBKSGYHI-IBGZPJMESA-N 487.021 5.038 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224952230 JQJBZHCONSYQGZ-UHFFFAOYSA-N 471.713 6.816 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1Cl 224973242 JKRLHMNSARRZSR-GOTSBHOMSA-N 453.011 5.837 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)n1C 224984112 YXBHNOVWLXAGOK-CLJLJLNGSA-N 494.108 6.104 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1)c1ccc(OC)c(C)c1 225072062 HIDLJWUMVTZCAN-NRFANRHFSA-N 487.021 5.647 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 225187092 AQFXREIKWHFBJI-DEOSSOPVSA-N 471.041 5.592 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225198510 VAZHCNRUUXOGFD-VXKWHMMOSA-N 477.048 6.194 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 225211123 UZQNZOQAHFPHIM-VWLOTQADSA-N 470.654 5.705 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1)c1ccc(C)cc1C 225214033 UYJIJYPPRHHVEA-AREMUKBSSA-N 478.658 5.768 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 225309526 KXQNGGMVLCQQEI-MUUNZHRXSA-N 489.059 5.972 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 225316058 XJTJOCWNRAXROZ-MUUNZHRXSA-N 456.630 5.484 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225335167 ABMDGEWSIOQSDZ-DLBZAZTESA-N 499.866 5.974 0 40 JKAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC2CCCC2)cc1 225366416 TUMPMDWUEFJBOE-DQEYMECFSA-N 462.619 5.028 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 225527280 YSWMPGKBCFUBRA-DYESRHJHSA-N 465.421 5.403 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1 225563763 YKGGTPSIYCIRDS-NHCUHLMSSA-N 457.024 5.106 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 225686380 DGNVDFVBHZSSST-YWZLYKJASA-N 485.839 5.748 0 40 JKAB C[C@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCCCc2ccc(F)cc2)n1 225968744 QZKACNKJTXFVHL-IBGZPJMESA-N 479.625 5.706 0 40 JKAB S=C(Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1)NC1CCCCCC1 226010761 DJRBZYJSSVQKDG-UHFFFAOYSA-N 484.673 5.526 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1-c1ccc(C(=O)O)o1 226355407 JKIPTUSRRNITOF-UHFFFAOYSA-N 452.532 5.078 0 40 JKAB Cc1ccc(Oc2cccc([C@H]3CCCN(C(=O)c4cccc(Cn5ccnc5C)c4)C3)n2)cc1 257212816 CFBLTAIHPRATTM-VWLOTQADSA-N 466.585 5.755 0 40 JKAB O=C(O)c1ccc([C@@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1CCc1ccc(F)cc1 257339819 ZDJCKVWZHIKZDK-DEOSSOPVSA-N 482.939 5.100 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(Cl)cc2Cl)n(CC)c1-c1ccc(Cl)c(Cl)c1 408563194 UVYDEOGHIWQKBF-QLYXXIJNSA-N 488.267 7.544 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc1C 408582225 VZAFHBVCNJXIIF-SFHVURJKSA-N 488.975 5.111 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Br)c1 408596199 QEXWPQSTCLCKGX-UHFFFAOYSA-N 483.391 5.041 0 40 JKAB CC[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3ccccc3OC)cc2)C1)C(=O)c1ccccc1 408637474 KXOKKMZVLVXGNY-NZQKXSOJSA-N 473.525 5.045 0 40 JKAB COc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 408645922 MSFWYICWCCQLKD-UHFFFAOYSA-N 482.920 5.042 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl 408666710 OUYPEYWQSLAQOP-UHFFFAOYSA-N 457.741 5.246 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)Nc1ccc(Oc2ccccc2)cc1 408670462 QFCSLWGICQPJCK-INIZCTEOSA-N 499.350 5.321 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1cccc(C)c1C 408678701 USMMBAZDNDYVPR-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccccc2)C(=O)c2ccc(Cl)cc2Cl)cc1 408687967 VJPGQSNVOSOGGD-JOCHJYFZSA-N 461.366 5.600 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cc(Cl)ccc3C)nn2-c2cccc(Cl)c2C)c1 408698005 KWZOOAFECXRHIK-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cccc(F)c3)nc2-c2ccc(Br)cc2)cc1 408699550 XUBSQSOJWQERKF-UHFFFAOYSA-N 467.298 5.097 0 40 JKAB C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12 408719151 IDOICGFDORIWMT-CUTKCQJKSA-N 483.567 6.165 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S1 408808565 QGFKFBIVBDYYIA-UHFFFAOYSA-N 474.345 6.023 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409063317 KMHFNWVPYWWOKL-UHFFFAOYSA-N 487.814 6.805 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3Cl)C2=O)cc1 409095437 HQOIMYHGBAVOSE-RQZCQDPDSA-N 451.331 5.067 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 409107966 ULTUAIMWQQUTJN-IDUWFGFVSA-N 498.715 7.737 0 40 JKAB CC1(C)OC(=O)C([C@H](c2ccc(OCc3cccc(F)c3)cc2)c2c[nH]c3ccccc23)C(=O)O1 409109532 GUCWZVFMQXTEPJ-XMMPIXPASA-N 473.500 5.470 0 40 JKAB O=C1S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)N1c1ccccc1 409126061 GSWFCDRKSYFJSX-QRVIBDJDSA-N 462.933 6.723 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)c1OCC 409147206 WVRZYYPAGJUTNZ-GOSISDBHSA-N 482.371 5.192 0 40 JKAB Cc1ccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1 409173471 NSPKDDKFGZHRCD-MUUNZHRXSA-N 470.952 7.008 0 40 JKAB CC(C)(C)c1cc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc(C(C)(C)C)c1 409174302 RMHIJQNDDKQQQW-SANMLTNESA-N 463.017 7.716 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3nc(-c4ccccc4)cs3)c2)o1 409179865 ORTKGGOBUZBBLN-UHFFFAOYSA-N 466.902 5.332 0 40 JKAB COc1ccc(C(=O)[C@@H](OC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c2ccccc2)cc1 409184667 YZVKKALWHFMPJT-NDEPHWFRSA-N 479.532 6.037 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3cccc(F)c3)cc2Br)C1=O 409225845 MEYHPHGQSQRUEP-RGVLZGJSSA-N 494.382 6.012 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)ccc1OC(C)C 409355114 BRLMDFAVGSJQBT-BUVRLJJBSA-N 490.581 5.701 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409358736 NPAZRKICEYKWHX-INIZCTEOSA-N 494.020 5.326 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1cc2cc(Br)ccc2o1 409359774 YCBVALPRYYKHLO-UHFFFAOYSA-N 499.434 6.328 0 40 JKAB CN1CCCCN(C(=O)CCC2CCCC2)[C@H](Cc2ccccc2)COc2ccc(Cl)cc2C1=O 643560912 IAFPVQXAXOBSNS-RUZDIDTESA-N 497.079 5.995 0 40 JKAB COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)CC(C)C)CC3)C2)cc1 643570504 HNYURLQAPRKBTH-UHFFFAOYSA-N 492.704 5.958 0 40 JKAB COc1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(C(C)C)cc2)c1 921808 ZRGPPIGZCPGNPM-MHZLTWQESA-N 486.616 5.446 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1ccc3c(c1)OCCO3)c(C)n2C(=O)c1ccc(Cl)cc1 1068682 UACUHFBMYSCKLA-UHFFFAOYSA-N 490.943 5.253 0 40 JKAB biogenic,in-vitro Cc1ccccc1[C@H](C(=O)NCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 1331580 GLEZFVXZLAQFCU-MUUNZHRXSA-N 486.612 5.825 0 40 JKAB Cc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1C 1333223 JMDOOLJUUGJKLF-RUZDIDTESA-N 454.505 5.259 0 40 JKAB Cc1nc(C)c(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)s1 1365083 NYPVWXVIGDNRRL-XMMPIXPASA-N 461.631 5.593 0 40 JKAB C[C@H]1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1ccc(F)cc1F 1381921 FAEOCPRYEVKGSI-ZDUSSCGKSA-N 461.295 5.854 0 40 JKAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 1424533 CPDGSUCFQMHCIU-UHFFFAOYSA-N 476.429 5.765 0 40 JKAB CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(CC)cc3)nc3ccccc23)CC1 1469244 AOQDHHIQMTWDKC-UHFFFAOYSA-N 465.597 5.825 0 40 JKAB O=C(C[C@H](c1ccccc1)N1CCCCC1)O[C@H](c1ccccc1)c1ccc(Br)cc1 1569389 NYNLVNFKTSTEER-XNMGPUDCSA-N 478.430 6.699 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 2145306 JYSRKSRHBOKIGC-UHFFFAOYSA-N 494.831 6.634 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2ccc(Br)cc2)cc1 2201132 OYSCHALHIPTTBM-UHFFFAOYSA-N 465.347 5.304 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccc(C)c(C)c3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)cc1 2219905 NZYGPPYWQOANMW-UHFFFAOYSA-N 487.647 7.897 0 40 JKAB CCOC(=O)c1ccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1 2250119 SOXLRGUMPOBKBJ-UHFFFAOYSA-N 473.330 5.575 0 40 JKAB COc1cccc2c1N(C(=O)c1ccc(-c3ccccc3)cc1)C(C)(C)c1ssc(=S)c1-2 2314193 SOOIGTPUACQAED-UHFFFAOYSA-N 475.660 7.777 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)c(Cl)c1)N(Cc1ccco1)C3=O 2433608 KXVJLROALAEJHQ-OAQYLSRUSA-N 454.309 6.055 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c1C 2634207 RYOHAWUCFVPLSK-IBGZPJMESA-N 475.614 5.295 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(Cl)c(Cl)c1 2798948 QAQQCXZHDGTGSQ-LLVKDONJSA-N 472.319 6.589 0 40 JKAB FC(F)(F)c1cc(-c2ccco2)nc(-n2nc(-c3ccc4c(c3)OCCO4)cc2C(F)(F)F)n1 2803272 KXCXEZUKQTYIBM-UHFFFAOYSA-N 482.340 5.398 0 40 JKAB Cc1ccc(C(=O)[C@H](C)Sc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cn2)CCCC4)cc1 2921876 MNWOERKSVKCZTG-HNNXBMFYSA-N 496.057 6.046 0 40 JKAB Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(C(=O)c4ccccc4)cc2)CSC3)c1C 3008350 XMMQGXNNPJBYKT-UHFFFAOYSA-N 453.567 5.719 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1sccc1SCc1c(Cl)cccc1Cl 3047279 ZFJOEZSKGPEVEA-UHFFFAOYSA-N 462.345 7.618 0 40 JKAB CCCc1ccc(O[C@@H]2C(=O)c3ccc(OCc4cnn(-c5ccccc5)c4)c(C)c3O[C@@H]2C)cc1 3251539 BFWRHICQYFTULN-DFXYEROKSA-N 482.580 6.123 0 40 JKAB O=C(CCC(=O)c1cccs1)O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 3253943 JFWDFXJVHVFRPM-OAQYLSRUSA-N 495.906 6.306 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)[nH]c2-c2ccc(C)cc2)cc1 3285564 ZMZUAUNKDPVIHR-RNWIMVQKSA-N 473.686 6.880 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc(Oc2ccccc2)cc1 3290930 AVOZVTFATDPCIY-UHFFFAOYSA-N 452.510 5.701 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 3325830 JLLHVVHUDVSDSI-UHFFFAOYSA-N 474.910 6.435 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1 3379105 NRSGPWRPEHNWLH-FQEVSTJZSA-N 457.983 5.281 0 40 JKAB COc1ccc([C@H](C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1 3615522 NQNVGXBOMRACHF-MUUNZHRXSA-N 469.585 5.681 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC 3655670 CPLDQJHNIBRWLU-AREMUKBSSA-N 492.616 5.094 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)/C=C/c1ccccc1 3864898 LULHSQHFOAPDAQ-AGFPKSCMSA-N 490.665 8.166 0 40 JKAB CCOc1ccc(NCc2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1 6090040 GJECHOMKWURBKF-UHFFFAOYSA-N 485.440 6.877 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)N[C@@H](C)c3ccccc3)cc12 6321866 OQEFUYXUKORMAG-FQEVSTJZSA-N 473.617 5.922 0 40 JKAB COc1cccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)c1 8451493 SMGFSBNBOGGKOQ-UHFFFAOYSA-N 475.541 5.639 0 40 JKAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)oc2c1 8612266 KVZKJWGAOVJLMO-UHFFFAOYSA-N 476.554 5.125 0 40 JKAB Cc1c(-c2ccccc2)nc2c(Cl)cccc2c1C(=O)OCC(=O)c1ccc(Cl)cc1 8722273 UIXWWURVTUABCB-UHFFFAOYSA-N 450.321 6.557 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1ccc(-c2ccccc2)cc1 8782968 ONEZUYBRTVTAET-LJAQVGFWSA-N 451.497 5.500 0 40 JKAB COc1ccccc1[C@@H]1CN2C(=O)CN(C[C@H](C)c3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789676 SGYARIKDNVKOFC-FHJUHCGMSA-N 493.607 5.012 0 40 JKAB biogenic COc1c(C(=O)Nc2c(C)cc(Br)cc2C)cc2ccccc2c1Br 8832236 KGMGHUJOJSQCQR-UHFFFAOYSA-N 463.169 6.243 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(OCc2ccccc2)cc1 8832896 ALIPVYQEJDCESN-UHFFFAOYSA-N 495.629 6.669 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)cc1 8845670 CTPVOAFCSVJKLU-UHFFFAOYSA-N 486.915 5.995 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cc2cc3ccccc3nc2s1 8873531 BAIBYBDZQXSJKE-UHFFFAOYSA-N 471.438 7.327 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(C)cc3)CC2=O)c1 8915792 YHRNDOXCWLLUBJ-NRFANRHFSA-N 485.584 5.352 0 40 JKAB CCCOc1c(Cl)cc(C(=O)N(Cc2ccc(Cl)cc2Cl)C[C@H]2CCCO2)cc1Cl 8915808 WIMCNADTPUNEFK-QGZVFWFLSA-N 491.242 6.910 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 8964829 LZPNAGTYXKAKMS-UODPJZIASA-N 496.566 5.543 0 40 JKAB biogenic COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2ccc(Cl)cc2Cl)cc1 9215575 VVKQVDROOALTCH-UHFFFAOYSA-N 469.368 6.238 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccccc3OCc3cccc4ccccc34)C2=O)cc1 9232736 NOMFZCYCZUVZJZ-PKAZHMFMSA-N 465.574 6.964 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc4ccccc4c3)C2=O)ccc1OCc1ccccc1 9233186 SHBLYFAIMKNYFX-WPWMEQJKSA-N 481.573 6.664 0 40 JKAB CSc1nc(NCCC(C)C)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 9309572 HAUUADUMWHJZCD-UHFFFAOYSA-N 458.697 6.469 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NCc3ccccc3Cl)n2C2CCCCC2)cc1 9492269 IRKBDRBKIRDNII-UHFFFAOYSA-N 471.026 5.521 0 40 JKAB O=C(COc1ccccc1CNc1ccc(F)c(Cl)c1)Nc1ccccc1OC(F)F 9562164 NYFRUTWYVLCTIH-UHFFFAOYSA-N 450.844 5.710 0 40 JKAB COc1cc(OC)c(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2ccccc2)cc1Cl 9614969 WZYUYMYRUGEFGY-UHFFFAOYSA-N 486.037 5.981 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)o1 9632889 XJZYMNRGAUQWAY-UHFFFAOYSA-N 454.404 5.618 0 40 JKAB CCOc1cc(C(=O)NCCSc2ncc(-c3ccc(C)cc3)[nH]2)cc(OCC)c1OCC 9713640 JUXQCQNKZDMPPV-UHFFFAOYSA-N 469.607 5.103 0 40 JKAB O=C(COCC(=O)Nc1cccc(Br)c1)Nc1ccc(OCCC2CCCCC2)cc1 9763155 SUIJKJPCTOXCER-UHFFFAOYSA-N 489.410 5.392 0 40 JKAB C[C@H](NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F)c1ccccc1 9781132 WVCYMMICQFYOKM-JCURWCKSSA-N 466.866 5.827 0 40 JKAB C[C@@H]1C[C@@H](C)CN(C(=S)SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)C1 9846903 IEPRGMGODAQGHP-QZTJIDSGSA-N 465.644 5.943 0 40 JKAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cs1 9873479 IDVFSUNHPHVENI-UHFFFAOYSA-N 459.575 5.268 0 40 JKAB CC(C)Oc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccccc4)c(-c4ccccc4)c3n2)cc1 9906215 CRAJQCYCMRPCIO-UHFFFAOYSA-N 473.498 7.536 0 40 JKAB Cc1cccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(Cc3ccc(F)cc3)C2=O)c1 9934131 JGFJVMSLHGYGJQ-QFIPXVFZSA-N 465.912 5.154 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 10038810 JLMYHEYITNBKKQ-UHFFFAOYSA-N 479.945 5.566 0 40 JKAB CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1 10059086 XWOQAWUEAAPLOU-LJAQVGFWSA-N 451.522 5.246 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)c2)CC1 10276340 ZMISVHYJFDBJNL-SFHVURJKSA-N 477.070 5.549 0 40 JKAB CCOc1cccc(NC(=O)c2ccc(N(CC)S(=O)(=O)c3ccc(SC)cc3)cc2)c1 10295181 GENJFBLGIYPHFV-UHFFFAOYSA-N 470.616 5.275 0 40 JKAB CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 10691622 NFXNWFGXYQWRLQ-UHFFFAOYSA-N 469.434 5.297 0 40 JKAB Cc1nc(-c2cccnc2)sc1-c1ccc(SCc2ccc(Br)cc2)nn1 11613074 LOVFOYNAOWGSKB-UHFFFAOYSA-N 455.406 6.025 0 40 JKAB Cc1cc(Oc2coc3cc(OC[C@H](O)CN4CCC[C@@H](C)C4)ccc3c2=O)cc(C)c1Cl 11990917 BDGUKDLRNQCGNZ-VQIMIIECSA-N 471.981 5.327 0 40 JKAB COCCOc1cc(-n2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)c(Cl)cc1Cl 12338620 BAOSPLFCCKEADV-UHFFFAOYSA-N 475.759 6.038 0 40 JKAB Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2S[C@H](C)C(=O)c2ccc3c(c2)CCC3)cc1 12462167 NEKMKFNZRDRBJE-LJQANCHMSA-N 473.041 7.353 0 40 JKAB Fc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 12564145 IEAVPOZMUKMNRR-DEOSSOPVSA-N 484.987 7.507 0 40 JKAB Cc1cccc(C)c1/N=c1\scc(-c2ccc(Cl)s2)n1Cc1ccc2c(c1)OCO2 12622267 RKLDQOVUXSZPOX-BZZOAKBMSA-N 455.004 6.558 0 40 JKAB CCOC(=O)c1sc(NC(=O)CSc2nc(C(C)C)nc3sc(C)c(C)c23)nc1C 12636762 POLALSPITCSCCL-UHFFFAOYSA-N 464.638 5.104 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccc(Cl)cc3Cl)c2)c1 12682342 SHGMFBLTTIVVMG-UHFFFAOYSA-N 497.831 5.994 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)Nc3cccc(Cl)c3)cc2c1 12706969 RTRWBBXJSOJABE-UHFFFAOYSA-N 463.940 6.117 0 40 JKAB O[C@@H](COCc1ccc(Cl)cc1)CSc1nnc(-c2cccs2)n1Cc1ccccc1 12807500 SPPXYKZWNQWLRR-FQEVSTJZSA-N 472.035 5.378 0 40 JKAB CCCC(=O)Nc1cccc(NC(=S)CC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1 12856740 INSIZMKVKBAPBV-ZDUSSCGKSA-N 453.391 5.898 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)c2ccccc2)c1 12902597 GBZHASOHEJMYDI-UZUQRXQVSA-N 491.544 6.023 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](CC3CCCCC3)N1C(SCc1ccccc1Cl)=N2 12951528 IRLJWPAUDDUVEY-NRFANRHFSA-N 498.048 6.220 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](Cc3ccccc3)N1C(SCc1ccc(Cl)cc1)=N2 12951560 RIORFJAKQPTRME-NRFANRHFSA-N 492.000 5.492 0 40 JKAB O=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1nc(-c2cc(Cl)sc2Cl)cs1 13006198 MCWZERHJGIJIBK-UHFFFAOYSA-N 465.387 5.376 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCC3)cc1 13059819 KIFJUKCZSPGGMB-LJQANCHMSA-N 473.594 5.643 0 40 JKAB COc1cc2c(cc1NC(=O)c1ccccc1SCC(=O)NCc1ccco1)oc1ccccc12 13071232 IJSFIXKXMVEFDE-UHFFFAOYSA-N 486.549 5.848 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)c1sc(C)nc1C)c1ccc(C)cc1 13084478 PCWAJVVIRWHTMN-NRFANRHFSA-N 450.608 5.156 0 40 JKAB Cn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 13116999 IQHZCDGBHWGBBZ-AWEZNQCLSA-N 471.677 5.056 0 40 JKAB COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2ccncc2)c1 13283356 VNUSMFZSTTZLFM-UHFFFAOYSA-N 474.630 5.639 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(F)c2)cc1OC 13497905 QDQCSSIEDORINX-AREMUKBSSA-N 496.604 5.280 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C3(c4nnnn4C4CCCC4)CCCC3)cc2c1 13501222 CHNCNHWVRCNYCB-UHFFFAOYSA-N 496.659 5.718 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2nc3cc4c(cc3cc2CC)OCO4)c1 13503593 BUDNPBPUHBLPLT-UHFFFAOYSA-N 454.548 5.054 0 40 JKAB COc1ccc([C@@H](c2nnnn2C(C)(C)C)N(Cc2ccc(Cl)cc2)Cc2ccco2)cc1OC 13561895 IDBQQEGFIZXAGJ-DEOSSOPVSA-N 496.011 5.484 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 13673937 AYWRZWUCMZIEFY-INIZCTEOSA-N 489.424 5.551 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13678445 WGLHRECWFBQIOJ-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)N1CCC(Cc2ccccc2)CC1 14155513 ASMJHBOHRULLQH-UHFFFAOYSA-N 469.006 5.236 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)COc1cccc2ccccc12 14272765 KDIPUBZFTCYBNR-UHFFFAOYSA-N 450.542 6.023 0 40 JKAB O=C(NC(=S)Nc1nc2c(Cl)cccc2s1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14275642 DAICMALBXCWRKJ-UHFFFAOYSA-N 482.801 6.643 0 40 JKAB Cc1ccc(C(=O)[C@@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)c2ccccc2)cc1 15306224 HFOMDZFZZQCRJR-BYXVTNLJSA-N 475.338 5.532 0 40 JKAB CCOc1ccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Sc2ccccc2)cc1 15860680 XCGSLLONORPZPE-UHFFFAOYSA-N 491.613 6.710 0 40 JKAB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nnc(SCc2c(Cl)cccc2Cl)o1 15974855 BNQLRHLOEPPTFT-GOSISDBHSA-N 480.417 6.477 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)cc1 16610535 VMCPSJNZAVYDTD-SFHVURJKSA-N 472.541 6.225 0 40 JKAB CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(C(F)(F)F)c5)o4)c(=O)n3n2)cc1 16733091 FVZGQRCSTRLVHS-MOSHPQCFSA-N 483.471 5.043 0 40 JKAB Cc1cccc(-n2c(COc3ccc(C(C)(C)C)cc3)nn(CC(=O)Nc3ccccc3)c2=S)c1 16768876 FEKKKRQGOKIEAS-UHFFFAOYSA-N 486.641 6.227 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc(Cl)cc3)c(=S)n2-c2ccccc2)c1 16769152 NHOOQXQBNWMPDM-UHFFFAOYSA-N 492.044 6.950 0 40 JKAB C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)CCC2 16920056 CNVLECUWISMTSP-HOTGVXAUSA-N 470.042 5.151 0 40 JKAB CN(C)C(=O)COc1ccccc1C(=O)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1 19296245 WMIWJBXOUIKPFK-UHFFFAOYSA-N 497.926 5.125 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)C2=Cc3ccccc3OC2)cs1 19356604 KIVJONACIFGSJN-UHFFFAOYSA-N 474.460 5.366 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(SC)cc1 19820557 BLRRWCHSSGOLMG-DQEYMECFSA-N 485.609 5.116 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccccc1 19856298 DBCXMUJCFMZAQD-UHFFFAOYSA-N 450.604 5.515 0 40 JKAB c1ccc(C(c2ccccc2)N2CCN(CCCCOc3cccc4ccccc34)CC2)cc1 19947649 ONIVDAXMTPEOHK-UHFFFAOYSA-N 450.626 6.406 0 40 JKAB CCCCCOC[C@@H]1C[C@@]2(C[C@@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 20035621 JXCHTTSTLBHUOM-UQDCGMOVSA-N 478.998 5.211 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 20110170 KWTMSLNPOXDPRE-RUZDIDTESA-N 483.033 5.342 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1 20152452 NQFPNXRQYBXBQW-UHFFFAOYSA-N 487.364 6.133 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1 20237260 KZEZDIVOTGPMJW-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)N[C@@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1 20509661 OSXBWALBFHTUQW-NRFANRHFSA-N 462.893 5.072 0 40 JKAB Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)CN(CC(c1ccccc1)c1ccccc1)CO2 20610369 WMIYITVRBWVXBY-UHFFFAOYSA-N 473.572 6.752 0 40 JKAB biogenic COc1cc(OC)c(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(C)cc2)cc1Cl 20617434 XFFLCVBTYHCAOF-WCTVFOPTSA-N 493.947 5.092 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H](C(=O)O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 20717133 HJLXVLFJHSRDMB-MHZLTWQESA-N 475.539 5.287 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1 20766386 DTBRPUGEYOTFBU-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB N[C@@H](CC(=O)O)[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1Cl 21302264 UXMOVIIOTRVXOG-LADGPHEKSA-N 470.352 5.235 0 40 JKAB CC[C@@H](C)N(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256646 HWQGTUPHIIRYJF-CYBMUJFWSA-N 470.378 5.041 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2cccc(Cl)c2)cc1 22320496 KAYDKSZIRWZJLU-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB COc1cc(NC(=O)c2sc3ccccc3c2Cl)ccc1N1C(=O)c2ccccc2C1=O 22571423 LXXMISLRQSOPLQ-UHFFFAOYSA-N 462.914 5.616 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4OC)cc3n2)cc1 22709690 DFIBCRMRQQZVOC-UHFFFAOYSA-N 473.602 5.207 0 40 JKAB CCn1cc(-c2nc3c4c(ncn3n2)OC2=C(CCC/C2=C\c2ccccc2)[C@@H]4c2ccccc2)cn1 22744311 DAMICNWDLVGJCX-YHHBSCGTSA-N 486.579 6.054 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(Oc3nc(C(F)(F)F)nc4ccccc34)cc2)cc1 24716351 MEBVKHBRGYWWEQ-UHFFFAOYSA-N 475.448 5.250 0 40 JKAB CCOC(=O)c1ccc2nc(-c3cccc(OC)c3)cc(OCC(=O)Nc3ccc(C)c(F)c3)c2c1 32985720 CXTRSAUEKFNZAC-UHFFFAOYSA-N 488.515 5.552 0 40 JKAB COc1cc(-c2ccc(C)cc2)nc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc12 32986771 GNIZSVPSESPYGB-UHFFFAOYSA-N 455.533 5.320 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cccc(C)c4C)cc3s2)c1 33018955 BFMVSIYMEIYJHZ-UHFFFAOYSA-N 476.627 6.596 0 40 JKAB Cc1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1 33026382 NZHGPEZYZVNOEE-UHFFFAOYSA-N 450.951 5.593 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)c2ccccc2n1Cc1ccccc1 33850572 UFGOJUBEZOMQNK-XYGWBWBKSA-N 487.625 5.293 0 40 JKAB OCCn1ncc2c1CCC[C@@H]2Nc1nc(CSc2ccccc2)nc2sc3c(c12)CCC3 36395463 HXEWNBDUQZMSCP-IBGZPJMESA-N 477.659 5.151 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc(C)cc3)[C@@H]2c2ccc(Br)cc2)cc1 40485413 BNMIYTNVWNGWHB-HSZRJFAPSA-N 464.359 5.819 0 40 JKAB CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(C(C)(C)c3ccccc3)cc2Cl)C[C@H]1C(=O)O 42783142 RDSZRNXYZBOCQS-ICSRJNTNSA-N 459.970 5.507 0 40 JKAB CCc1ccc(-c2c(C(=O)NCCCc3ccccc3)sc3c2cnc2ccc(Cl)cc23)cc1 45943991 BRXPZSXBZWSVKP-UHFFFAOYSA-N 485.052 7.695 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 59461291 MCRPPSFDQSUHRR-FMIVXFBMSA-N 471.434 7.547 0 40 JKAB CC(C)(C)OC(=O)NCC1CCN(C(=O)c2ccccc2CSc2nc3ccccc3[nH]2)CC1 60319950 WPXPYDAQGDFFNZ-UHFFFAOYSA-N 480.634 5.232 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cnc3scc(-c4ccccc4Cl)n3c2=O)cc1 64788030 VJNGZQJUMGEABO-UHFFFAOYSA-N 481.961 5.286 0 40 JKAB O=C(Nc1ccccc1)c1cccc(-n2ccnc2SCC(=O)c2ccc(Br)s2)c1 67206720 FGSMAFFGSQMYJE-UHFFFAOYSA-N 498.427 5.924 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(C)c1 67216164 CZHHHEOGNQQONI-UHFFFAOYSA-N 471.991 5.148 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1 67217727 UYAHAUYLDHGYDY-UHFFFAOYSA-N 471.554 5.580 0 40 JKAB Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3cc(F)cc(F)c3)c(=O)c12 67260445 DAXOMUNEBSMHGP-UHFFFAOYSA-N 470.888 5.463 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CCc1c(C)c2ccc(OC)c(C)c2oc1=O 96222857 BWDMFDAEHIANEN-QHCPKHFHSA-N 474.557 5.035 0 40 JKAB biogenic COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1c1ccc(F)cc1 100031072 CDQUNLGLZUJBMU-KHVXQDHOSA-N 491.588 5.250 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 100743527 XFGCWXJSPYRAAG-VDRDJMOGSA-N 484.765 7.808 0 40 JKAB COc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccccc4OC)nn32)cc1 100984316 DOLUUPSUDWKTJC-JOCHJYFZSA-N 487.947 5.257 0 40 JKAB COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)Cc2ccccc2)cc1OC 104165990 PLHSILLQZQEJNY-SSEXGKCCSA-N 496.607 6.739 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N1Cc1ccc(F)cc1Cl 106734303 MLCXISYBUFBDKF-MYKKPKGFSA-N 494.950 6.858 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)o2)cc1C 109037871 WLUCJLKKRKURHI-UHFFFAOYSA-N 479.363 7.375 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1 138731510 OMWJXPVMTQXVKS-UHFFFAOYSA-N 488.584 5.985 0 40 JKAB CC(C)c1ccc(CNc2nc(NCc3ccc(C(C)C)cc3)n(C(=O)c3ccccn3)n2)cc1 199401823 HZQCSSMGNOLJMZ-UHFFFAOYSA-N 468.605 5.833 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 222541058 NXBRBXZDMYDQNT-NRFANRHFSA-N 465.421 5.321 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222621339 KRWXBNTZNVHXPY-NDEPHWFRSA-N 491.075 5.912 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 222973202 JEXSWZOVPOQJHQ-QGZVFWFLSA-N 493.475 6.002 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 223220706 XBMWGUXVCKIZFV-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223435214 CVMQMVZUDOTZSE-DNQXCXABSA-N 476.005 5.102 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223436698 XABUGZJEIDKUHF-JWQCQUIFSA-N 459.546 5.662 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 223486336 YYCOXGJZKBWQED-OAQYLSRUSA-N 465.421 5.267 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(Cl)cc1 223614884 YGCSLRBQNIQQJI-HSZRJFAPSA-N 475.029 5.230 0 40 JKAB Cc1ccccc1Nc1ccc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)cn1 223979912 NXKRCROMRXEMKJ-UHFFFAOYSA-N 451.039 6.585 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224031178 OXWWIVOUEWTXNX-JWQCQUIFSA-N 489.984 6.209 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3cccc(Cl)c3)c2C)cc1 224193219 HHUSCOLZFNZYRI-RRPNLBNLSA-N 487.072 6.936 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(CC)cc2)cc1 224345191 SCLINIQOTOYGNZ-RRPNLBNLSA-N 468.626 6.011 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1Br 224382998 CBWDPFTXSBFHMP-NRFANRHFSA-N 493.417 5.034 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 224440358 BWDNSZQKXYHODK-FQEVSTJZSA-N 487.880 6.073 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 224643833 VNLOKTUFQRBQOX-HXUWFJFHSA-N 473.082 5.666 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 224680542 NQZFLCFQQLDLGF-SFHVURJKSA-N 495.483 5.362 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224778859 QYMIWTLSVOLNAV-INIZCTEOSA-N 453.435 5.419 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)ccc1F 224893595 HHUNEDBWZUSGGH-DNQXCXABSA-N 462.981 6.150 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1 224907358 FHFPKXCNGPZNGW-UHFFFAOYSA-N 484.021 5.159 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccc(N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224910799 ORMYDHQAKIYZBQ-UHFFFAOYSA-N 484.021 5.083 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2Cl)c1 224912227 WBQGJZYFVNEDQO-UHFFFAOYSA-N 484.021 5.610 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 224926415 ISOGZIXAWBCACG-UHFFFAOYSA-N 455.258 6.302 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 224938581 NNQMRBLVESXNNQ-MHZLTWQESA-N 460.618 5.361 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)cc1Cl 224942385 XUYOHQHILVIXCL-UHFFFAOYSA-N 467.750 6.985 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224944240 YOSBZSAPAIZQNT-UHFFFAOYSA-N 477.314 5.810 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)cc1 224953613 MBDFAAHMCWDGIM-UHFFFAOYSA-N 491.341 6.200 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225136436 XKVPPDJIGWBCLY-SANMLTNESA-N 479.020 5.056 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)ccc1C 225146518 UUDAVDQQFJATMB-UHFFFAOYSA-N 495.626 5.314 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 225217118 SWADDDIKTXXTQE-RUZDIDTESA-N 468.613 5.584 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1 225229481 DQQYUFQUCVHIOH-FTJBHMTQSA-N 489.645 5.150 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225249320 NNLGWZHMOTXDFQ-GDLZYMKVSA-N 498.667 5.771 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 225300628 JWOSLUCLKAFSJT-ROUUACIJSA-N 465.421 5.321 0 40 JKAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225305982 BIXBUQLHHZFNPE-VQTJNVASSA-N 487.449 5.123 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 225327245 XAWNTKMKRVFJGV-OAQYLSRUSA-N 485.839 5.668 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 225332752 TUWFHOQNUQYZTP-NRFANRHFSA-N 465.421 5.323 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225485085 FWKHPRRHJFVFFN-OFVILXPXSA-N 485.628 5.302 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1 225554523 ZQFWOKXUUQYVDC-VSGBNLITSA-N 495.652 5.436 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 225626989 DKWFBUIHLYQYIY-FQEVSTJZSA-N 497.466 6.457 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 225694066 NSMAHHKERXSPCT-BTYIYWSLSA-N 485.839 5.748 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C)c3)s2)cc1 225829940 MYJBVYBVHMEKTI-UHFFFAOYSA-N 478.599 5.183 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1 225981907 LZRNIUUWKUZEDT-UHFFFAOYSA-N 498.483 6.102 0 40 JKAB Nc1nnc(-c2cc(Cl)c(OCc3cccc(Br)c3)c(Br)c2)o1 226341929 UCHLUSDGZDHGKL-UHFFFAOYSA-N 459.525 5.076 0 40 JKAB O=C1[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 247754936 VRDWQFIIGTZBOE-NEWJYFPISA-N 458.355 5.692 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2ccc(C)c(C)c2nc1O)C[C@H]1CCCO1 253500546 VSCYNKAUNIAKQA-ISKFKSNPSA-N 480.657 5.067 0 40 JKAB C[C@@H](CCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1)C1CCCCC1 257263676 LQZRVSSRRFKUEO-QFIPXVFZSA-N 451.626 6.555 0 40 JKAB COc1ccc(-c2cnc(N)nc2[C@H]2CCCN(C(=O)c3ccccc3-c3ccccc3)C2)cc1 257272020 NATMJUFRDLLBKN-QFIPXVFZSA-N 464.569 5.421 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CC2)CO[C@H](Cc2cccc(F)c2)C3)cc1NCc1cccnc1 257274209 NJZKSBDNUACEHK-AREMUKBSSA-N 473.592 5.395 0 40 JKAB CCN(C(=O)c1ccccc1-c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)OC2(CCNCC2)C1 257300236 RTPBOFYXQKDFDZ-NAKRPHOHSA-N 454.614 5.858 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(C[C@@H](O)CC)n1 257333540 YBZBSMGJDRWTCV-FQEVSTJZSA-N 456.970 5.447 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 260718098 RECYGUPZUJVAFS-VQTJNVASSA-N 484.689 5.150 0 40 JKAB Cc1cc(Cl)ccc1N(Cc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1)S(C)(=O)=O 260842610 IEMLYPXQYODPNY-IBGZPJMESA-N 471.022 5.148 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1NC(=O)c1ccc(Cl)cc1 408553932 AEMBNQNWUQERMK-UHFFFAOYSA-N 479.385 5.754 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)Nc1ccc(F)cc1F 408562219 YFSCMZVOMXIHLI-UHFFFAOYSA-N 487.311 5.090 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(C)cc2C)c1 408574116 CGNJECVYNJBCGP-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)cc1 408648468 YKOOVLOYBMDJMM-UHFFFAOYSA-N 472.472 5.013 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 408650225 ZXZMXJIQVYJGSX-HNNXBMFYSA-N 485.765 5.886 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1 408665443 FGTINLQSEVARFF-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1 408696832 CJAOHMBFRUOIAO-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 408698403 NKIPLLQJKLDZSU-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB CC12c3ccccc3C(C)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 408734796 DWIPRCGPGKUMTM-URFUVCHWSA-N 481.901 6.104 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)cc3s2)c(C)c1 408749823 JCLIPMRRULUYOK-ROUUACIJSA-N 497.642 5.473 0 40 JKAB COc1ccccc1N1CCN(Cc2ccc(C(=O)NCCSc3ccc(Cl)cc3)cc2)CC1 408827005 FJRVRCICAZQZRO-UHFFFAOYSA-N 496.076 5.193 0 40 JKAB S=C(Nc1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1)N1CCN(c2ccccc2)CC1 408977823 KBSIXULMQSMNCM-UHFFFAOYSA-N 479.613 5.139 0 40 JKAB S=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)Nc1cccc2ccccc12 408979653 NSXAWDAPGCGAAB-UHFFFAOYSA-N 462.534 7.112 0 40 JKAB Cc1ccccc1NCc1cc(Br)cc(Br)c1OCc1ccc(Cl)cc1 409117594 PJAATGHZRQZVHX-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCc1cccc(Cl)c1 409119345 SDKKQSCRWNKPSS-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB Cc1c(Cl)cccc1NCc1ccc(OCc2ccc(Br)cc2)c(Cl)c1 409119797 QKGCIVDAZKGHIG-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409120248 VCRZNRFJJSPBAX-NXTWQOBISA-N 463.408 7.542 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(CCCc2ccccc2)C1=O)Nc1ccc(F)cc1 409134121 MSMZEZKUNGIKIP-JJIBRWJFSA-N 490.556 5.512 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cn(Cc3ccccc3)c12 409142533 KRSUZWLGUKPQTE-XYGWBWBKSA-N 452.579 6.489 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1 409172184 CQRIKNQEIPOHQE-OTSSDEFXSA-N 451.570 6.194 0 40 JKAB O=C(CC[C@@H](O)c1ccccc1)Nc1nc(-c2ccccc2)c(-c2ccc(-c3ccccc3)cc2)s1 409198658 CQYBFSQTVWNBBN-HHHXNRCGSA-N 490.628 7.596 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccccc1 409201187 KGENJCULANZSLT-LPYMAVHISA-N 494.956 5.607 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Br)c1O[C@H](C)CC 409246204 GKDQSJPBSNMYQC-LVLBFHFTSA-N 472.401 5.098 0 40 JKAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F 409409574 IEQNFTWNASNCJT-UHFFFAOYSA-N 471.312 5.106 0 40 JKAB O=C(O)C[C@@H](c1ccccc1)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 521396610 SYMURJCRVJVDAO-SANMLTNESA-N 455.554 5.906 0 40 JKAB COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(Cc3ccccc3OC)n2)c(OCC(=O)O)c1 585265215 ZCKXGKXPZAMKCR-UHFFFAOYSA-N 478.932 5.399 0 40 JKAB CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)O)CC4CCCCC4)ccc3O2)cc1 585267426 NNDWVJNQIVZQBY-SSEXGKCCSA-N 477.645 6.028 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3cc4c(C)nn(-c5ccccc5)c4s3)n2C)c1C 899260 RRHVFPBPJIHFBT-UHFFFAOYSA-N 488.642 5.539 0 40 JKAB COc1ccc(-c2csc(N(C[C@H]3CCCO3)C(=O)COc3ccc(Cl)cc3)n2)cc1 929131 MNDQNGUTUYUWBA-HXUWFJFHSA-N 458.967 5.063 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1C 1293562 KIDCYGMDPVJUNQ-UHFFFAOYSA-N 478.504 5.000 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(Cc1cccs1)C(=O)c1cccs1 1333497 XOEGZFFEEQVBCN-JOCHJYFZSA-N 456.608 5.781 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4 1376584 NLDRZELCMVJUED-UHFFFAOYSA-N 463.632 5.443 0 40 JKAB Nc1cc(S(=O)(=O)c2ccc(/C=C/c3ccccc3)c(N)c2)ccc1/C=C/c1ccccc1 1672252 IPKWQPSVRUGIDP-PHEQNACWSA-N 452.579 6.025 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(Br)o4)c3)nc2c1 1840665 JEKSCWKRYNAPHH-GFCCVEGCSA-N 473.754 7.270 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1ccc(Cl)c(C(F)(F)F)c1 1895409 DBIUNNKMNZRUHN-UHFFFAOYSA-N 457.930 5.973 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O 1953992 IINLYJPYFISVMD-UHFFFAOYSA-N 487.987 5.802 0 40 JKAB CCc1ccc([C@@]2(C)CC(C)(C)N(C(=O)c3ccc(Cl)cc3Cl)c3ccccc32)cc1 2059660 FXWXFNQJPURWEE-HHHXNRCGSA-N 452.425 7.691 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C(=O)OC(C)C)CC[C@@H](C)C2 2084193 FSIPAQXNWBVYQZ-CYBMUJFWSA-N 472.994 6.307 0 40 JKAB C[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCCC[C@H]4C)n(-c4ccccc4)c(=O)c23)C1 2106348 IMPUVSODTFJSEO-IAGOWNOFSA-N 467.660 5.065 0 40 JKAB Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)c(Cl)c2)N3)cc1C 2252089 AGMHNYJWIMBGFV-MJGOQNOKSA-N 483.321 6.719 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2253251 XGZREJUQNLGDAQ-UHFFFAOYSA-N 473.642 5.727 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1cc2cc(Br)cc(Br)c2oc1=O 2277758 PGIVTTGDHDUWEX-UHFFFAOYSA-N 457.505 5.224 0 40 JKAB CCN(CC)C(=O)CSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2 2341066 WXXHHSKFWLWJSW-UHFFFAOYSA-N 487.669 5.618 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nnc2-c2cccc(C)c2)cc1 2447041 JNXWPWYAPDDSCY-UHFFFAOYSA-N 450.514 5.560 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)/C(=C/c3cccs3)c3cccs3)cc2)cc1 2615949 ZJPKYIKRTVMPBX-HAVVHWLPSA-N 474.607 6.640 0 40 JKAB Cc1nnc(S[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n1Cc1ccccc1 2621310 KMRTUALQVSSXNW-JOCHJYFZSA-N 482.531 6.126 0 40 JKAB O=C(COC(=O)/C=C/c1cnc2ccccc2n1)Nc1cc(Cl)ccc1Oc1ccccc1 2643102 AIJIIHDXNPTAQC-ACCUITESSA-N 459.889 5.271 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3oc4ccccc4c3c2)cc1 2647655 NCKUQBYUGBTQTO-UHFFFAOYSA-N 456.523 5.663 0 40 JKAB C[C@H]1CCc2cc(F)ccc2N1C(=O)CCSCCC(=O)N1c2ccc(F)cc2CC[C@@H]1C 2750965 VSBLUCPOBRDLOJ-ROUUACIJSA-N 472.601 5.514 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)cc1 3195913 ITZKQQKILDIGKG-UHFFFAOYSA-N 497.407 5.982 0 40 JKAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1cc(Cl)ccc1Cl 3231822 OMTJQEFILQYEDU-UHFFFAOYSA-N 473.381 6.168 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(COc2ccc(Cl)cc2)cc1 3272424 IDONHHBMVFTLQD-UHFFFAOYSA-N 460.313 5.377 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Nc1ccc(OC(F)F)cc1)c1ccccc1 3290552 HRKKHKDYXYMSSO-IBGZPJMESA-N 470.825 6.752 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N[C@H]1CCCc2ccccc21 3324513 TWTYONLQUOMKPP-SFHVURJKSA-N 495.699 5.486 0 40 JKAB Fc1cc2c(c(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)c1)O[C@H](c1ccccc1)OC2 3325342 KYOIFJOEOIWELI-GDLZYMKVSA-N 495.575 8.048 0 40 JKAB CCCCc1ccc2nc(NC(=O)[C@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(C)C)sc2c1 3362678 FQZRCOQRDLWOTK-HSZRJFAPSA-N 465.663 6.330 0 40 JKAB CC(C)(C)c1ccc(COc2c(I)cc(Cl)c3cccnc23)cc1 3399378 FVPOPUZJQJCUKP-UHFFFAOYSA-N 451.735 6.369 0 40 JKAB CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(C(=O)OCC)cc3)nc21 3656474 OYCYIEYDQCRPPC-FQEVSTJZSA-N 477.590 5.076 0 40 JKAB C[C@H](NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)c1ccccc1 3664905 LNIZOOAUHNCPPR-HNNXBMFYSA-N 482.030 6.172 0 40 JKAB COc1ccc(C(=O)c2c(SC)cc(-c3ccc(OC)cc3)n(-c3ccccc3)c2=S)cc1 8384906 AEYONHXRNMHGAA-UHFFFAOYSA-N 473.619 6.844 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)[nH]c2-c2ccc(C)cc2)cc1 8594641 RYDOQLLESXOCQP-UHFFFAOYSA-N 489.597 5.809 0 40 JKAB Cn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCCC3 8642011 OBTKZAUQYCXZRV-UHFFFAOYSA-N 488.849 5.565 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 8670388 QGAURVOEYCGHIR-UHFFFAOYSA-N 475.755 5.837 0 40 JKAB aggregator CCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1 8810297 ZBKVYFKCIZCQQU-UHFFFAOYSA-N 460.958 5.875 0 40 JKAB Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810303 QRUDVPWQKQGKBW-UHFFFAOYSA-N 460.958 5.964 0 40 JKAB COc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)cc1 8843987 LMZOLSXMNAELOD-UHFFFAOYSA-N 452.967 5.406 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1OCCC 8867939 KLVNYMVNHFVUNC-GOSISDBHSA-N 453.539 5.337 0 40 JKAB CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1 8902321 GXZLAYPPRDXZSR-UHFFFAOYSA-N 478.807 6.301 0 40 JKAB CCOc1c(C)cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)cc1C 8961515 CVKDQAHNXVWWSR-UHFFFAOYSA-N 466.559 5.194 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)c1 9051788 FFCAERMUYNPBOQ-BEFAXECRSA-N 499.658 5.396 0 40 JKAB Clc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)n2)cc1 9253774 FFTLAIXOCALGEW-HNNXBMFYSA-N 459.984 5.181 0 40 JKAB O=C(Nc1ccc(-n2cccc2)c(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 9344152 SBXWANCAACGKIE-DNVCBOLYSA-N 475.858 5.833 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OCc3ccccc3)cc2)o1 9424713 VZNCGAWSDMKPGG-LBNVMWSVSA-N 470.956 7.063 0 40 JKAB Cc1cc(N2C(=O)c3oc4c(Cl)cc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)no1 9451658 OHINJRMTJOPLAQ-FQEVSTJZSA-N 469.324 6.269 0 40 JKAB Cc1ccc2cc(CN(C(=O)c3ccccc3Br)c3cccc(C)c3C)c(=O)[nH]c2c1 9457838 PFZIKWFXLSQOPF-UHFFFAOYSA-N 475.386 6.063 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Sc1nnnn1C1CC1)c1ccccc1 9497173 BQKZKHQAMXRNNU-INIZCTEOSA-N 453.877 5.152 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2Cc2ccco2)cc1Cl 9498671 RSWHIWMTBYOPEG-UHFFFAOYSA-N 468.966 5.288 0 40 JKAB Cc1ccn2c(=O)cc(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)nc2c1 9570544 ZTPMAIOLBPMVMC-UHFFFAOYSA-N 473.989 5.120 0 40 JKAB CCC1=Nc2ccccc2N=C(NC(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 9614633 BLECUPPXUZOURT-VWLOTQADSA-N 457.530 5.452 0 40 JKAB CC[C@H](C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1ccc(Cl)cc1)c1ccccc1 9661148 VGHWVSOAKOFLQR-FQEVSTJZSA-N 471.952 5.095 0 40 JKAB CCOc1ccc([C@H](CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)c2c[nH]c3ccccc23)cc1OC 9745915 VPHLMUKGQCBCJC-NRFANRHFSA-N 473.573 5.285 0 40 JKAB CC(C)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1 9832380 FBHQHZHLMFHVHD-UHFFFAOYSA-N 457.621 5.237 0 40 JKAB COc1ccc(NC(=O)[C@H](Sc2nnc(Cc3cccs3)n2C)c2ccccc2)cc1Cl 9870774 UGRODNDZFGSOPU-OAQYLSRUSA-N 485.034 5.602 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OCc4ccccc4Cl)cc2)N3)C1 10059367 OBTRKLYMASDANK-MHECFPHRSA-N 481.061 7.560 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2cccc(Cl)c2C)cc1 10449754 RGSGZLHBLJCKPT-SFHVURJKSA-N 469.006 5.130 0 40 JKAB C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4c(C(=O)c5ccc(F)cc5)oc5ccccc45)no3)ccc2O1 11913903 QWTKOIFXIULQST-OAHLLOKOSA-N 482.467 6.034 0 40 JKAB CN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2ccc(Cl)cc2s1 12140935 XWBRDCCKIJACAO-UHFFFAOYSA-N 458.834 5.372 0 40 JKAB COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc12 12141019 PXFXLHDECYRXKL-UHFFFAOYSA-N 474.435 5.280 0 40 JKAB O=C(NC1CC1)c1cccc(N[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c1 12522181 ABJAODGIWWMXJP-QFIPXVFZSA-N 487.909 6.043 0 40 JKAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1cccnc1 12634662 IFEDYUODNWOVMC-UZLBHIALSA-N 456.015 5.153 0 40 JKAB CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CC[C@H](C)OC(=O)Nc1ccccc1 12657564 YELQRGZMVJTXOF-FFXQFWHHSA-N 451.695 8.929 0 40 JKAB biogenic C[C@@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)Nc1ccc(Cl)cc1 12806259 UISGVZNNZFLUMN-MRXNPFEDSA-N 494.020 5.033 0 40 JKAB COCCn1c(S[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1-c1ccccc1 12885137 OCEFYMDNJPLVEO-XMMPIXPASA-N 472.614 5.680 0 40 JKAB O=C(c1cnn(-c2cc(Cl)ccc2Cl)c1)c1ccccc1OS(=O)(=O)Cc1ccccc1 12960105 HNBMRGBYZCYRKA-UHFFFAOYSA-N 487.364 5.319 0 40 JKAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cc1csc(-c2cccc(Cl)c2)n1 12975096 ZBNCNQUAMABDGK-UHFFFAOYSA-N 487.412 5.335 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2ncc(C(F)(F)F)cc2Cl)c2ccccc2)c1 13070977 DLGIGTILSKNEKS-SFHVURJKSA-N 452.885 6.235 0 40 JKAB Cc1ccccc1[C@H](C)NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 13075502 IBSZBADLRHMFOT-VQTJNVASSA-N 481.641 5.231 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1 13114753 POUGMAGIAJBCPM-UHFFFAOYSA-N 459.575 5.475 0 40 JKAB CCc1c(C)sc2nc(S[C@@H](C)C(=O)N3CCC(C)CC3)n(-c3cccc(C)c3)c(=O)c12 13137264 MKWCLLKTNAZMTD-SFHVURJKSA-N 469.676 5.366 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c(C)n1C[C@H]1CCCO1 13146229 GQNYEYWHHWPRTE-JOCHJYFZSA-N 486.543 5.678 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 13148659 QQXHBIOAASZVBO-UHFFFAOYSA-N 472.957 5.474 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(F)c2)cc1 13498314 YSXCAWLYFOFCKB-VWLOTQADSA-N 450.579 5.571 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCCC1 13500188 RWFQHDPVVVDDAZ-DEOSSOPVSA-N 480.657 5.344 0 40 JKAB CCN(c1ccc2sc(C(=O)N[C@H](C)c3ccccc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609905 YDAOMLLGNUVVNH-LJQANCHMSA-N 478.639 5.916 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 13667745 PYPZDPHWZOSSSP-MRDQGFSESA-N 463.002 5.706 0 40 JKAB COc1cccc(-c2nn(Cc3ccccc3F)c(-c3cccc(OC)c3)c2Br)c1 13960511 TUDPBLKDMBQWSF-UHFFFAOYSA-N 467.338 6.184 0 40 JKAB Cc1ccc2[nH]cc(CCNC(=O)c3cc4nc(-c5ccc(F)cc5)cc(C(F)(F)F)n4n3)c2c1 13961331 DGZCSXDBHGQUCB-UHFFFAOYSA-N 481.453 5.316 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(N2CCCCC2)cc1 14070814 TZIJOVJSBRNDEZ-RUZDIDTESA-N 461.993 5.830 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)o1 14201369 MDHSZEUXLSYYFD-ZIAGYGMSSA-N 472.567 5.270 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)cc3O)nc2c1 14275039 RPEUCEDYYNOULI-UHFFFAOYSA-N 486.380 6.251 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(NC(=O)c2cccc3ccccc23)cc1 14404843 UXOJWMYEEXELKB-UHFFFAOYSA-N 460.537 6.147 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)s2)cc1 15021567 LDAZEORYFXOLCR-UHFFFAOYSA-N 456.376 5.163 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)c3c(C)[nH]c4ccccc34)c2n1 15280382 VCDQXZQJXRKZBE-UHFFFAOYSA-N 457.313 5.445 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(C)cc2)cc1 16789382 MUAFMLKNOUIUEZ-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 19856481 GFFFBTJJBLPJHC-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB CC(C)Oc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br 20347257 HITLRSNHXXMYLE-UHFFFAOYSA-N 493.445 5.784 0 40 JKAB O=c1c2c3c(sc2nc(SCc2cccc(Cl)c2)n1Cc1ccncc1)CCCC3 20437330 KINLIQACVCHDFN-UHFFFAOYSA-N 454.020 5.726 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20455336 RQOUAIOWJSWCMB-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 20455925 PCTAWIQCMBELDF-IBGZPJMESA-N 487.021 5.038 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20493561 IIOVEUCAVKKGBN-QHCPKHFHSA-N 478.614 5.092 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(CC)cc1 21005616 DENGKTWYSCYWMB-SANMLTNESA-N 453.542 5.597 0 40 JKAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 21298652 GWNVXBULGPATSR-UHFFFAOYSA-N 451.570 5.208 0 40 JKAB Cc1cccc(-c2nc(CSc3nc4c(oc5ccccc54)c(=O)n3C[C@@H]3CCCO3)c(C)o2)c1 21657959 ZRAOWOFQMISFIM-IBGZPJMESA-N 487.581 5.886 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c(Cl)c1 22743505 VYAWCXVKMVTVOS-UHFFFAOYSA-N 486.000 5.971 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1ccccc1I 22818568 XWZXHTPQZFLYSD-UHFFFAOYSA-N 498.320 5.977 0 40 JKAB CCN(CC)C(=O)c1cccc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)c1 24030531 MQMMNCWCWKZWKU-UHFFFAOYSA-N 459.377 5.281 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cccc(-c4nnco4)c3)c3ccccc3n2)cc1OC 24743477 FWMUTGDMQYCKRB-UHFFFAOYSA-N 452.470 5.221 0 40 JKAB O=C(CSc1nc2ccccc2n1-c1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl 25395412 OTSYULGPPZMWEA-UHFFFAOYSA-N 462.884 5.824 0 40 JKAB CCCCC1=N[C@@H]2Sc3c(SCc4ccc(Cl)cc4Cl)ncnc3[C@@H]2C2=C1CCC2 26464350 AVXDPLOFTBECEZ-SIKLNZKXSA-N 476.498 7.716 0 40 JKAB COc1ccc(-c2noc(-c3sc(NC(=O)c4cc(-c5ccc(OC)cc5)on4)nc3C)n2)cc1 31813069 WQIYZUZZLDBXNQ-UHFFFAOYSA-N 489.513 5.093 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)N=C2S)cc1 32111827 MHTHCWNIHMETCK-UNOMPAQXSA-N 468.918 5.370 0 40 JKAB O=C(COc1ccc(Br)cc1)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32115272 XZSQZUQGKDSFJW-UHFFFAOYSA-N 493.691 6.206 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 32116378 BIPADTNOMQYYPM-UHFFFAOYSA-N 482.359 5.398 0 40 JKAB COc1cc(NC(=O)COc2ccc3c(=O)c(Oc4ccccc4)c(C)oc3c2)c(OC)cc1Cl 32858408 PUXBLWAZUNBFBR-UHFFFAOYSA-N 495.915 5.582 0 40 JKAB C[C@H](NC(=O)c1c[nH]c(=S)n1-c1ccccc1)c1ccc(NC(=O)Nc2ccccc2)cc1 32933071 WADUKVUEOOOHEW-KRWDZBQOSA-N 457.559 5.670 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1Cl 33386846 CWYRKTPTBSBDCO-UHFFFAOYSA-N 499.375 5.902 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)n2C)c(C)c1 33714833 AZLVJFOXWOBFSH-UHFFFAOYSA-N 495.830 5.158 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccccc3I)o2)cc1C 34897158 LVQOBRLGARESPC-UHFFFAOYSA-N 476.339 5.295 0 40 JKAB CCCCc1ccc(NC(=O)Cn2nc3c(Oc4cccc(C)c4C)nc4ccccc4n3c2=O)cc1 35425280 FZPGMZDGXKQJEX-UHFFFAOYSA-N 495.583 5.435 0 40 JKAB O=C1N/C(=N\c2cccc(C(F)(F)F)c2)S/C1=C/c1ccc(OCc2ccccc2Cl)cc1 35645206 WZCDYXHSYNBKRV-CIAFOILYSA-N 488.918 6.829 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC(=O)[C@@]2(O)C1 38741077 QEDZDAWIPDLZAN-FNUGKIMXSA-N 460.699 6.333 0 40 JKAB biogenic,in-vitro Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccc(Cl)cc3)ccc2Cl)cc1 38756749 KZYNLRRRWIGBFP-UHFFFAOYSA-N 463.386 5.375 0 40 JKAB Cc1ccc(CSc2nc3ccccc3s2)c(CSc2nc3ccccc3s2)c1C 41107906 OPANFOWVSRJGPC-UHFFFAOYSA-N 464.706 8.107 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 43755306 BGJFJTYRWOJACH-AREMUKBSSA-N 486.664 5.676 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 44840353 GFZFZCOMMCDNMA-NRFANRHFSA-N 472.994 5.554 0 40 JKAB Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN([C@H]3CCCc4ccccc43)CC2)cc1 51329974 ZNNLMDBDJVWTJJ-NSOVKSMOSA-N 467.588 6.239 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccc2nsnc2c1 57315951 MHRHZUAJWBSEQM-UHFFFAOYSA-N 481.562 5.780 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2sccc2-c2ccc(F)cc2)c1 57991203 MIFYJPPTWMYYOU-UHFFFAOYSA-N 460.596 5.454 0 40 JKAB CCOc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)cc1 67207366 ASIUEWUNLRGAPO-UHFFFAOYSA-N 467.323 5.005 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)c1 67217422 QUDKYCKBBPLGRP-UHFFFAOYSA-N 471.604 5.347 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(Cl)cc1[C@H](O)c1ccccc1 72229977 LOWPIQPXMVCADT-HXUWFJFHSA-N 460.755 5.754 0 40 JKAB CCOc1ccc2nc(Cl)c([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)CCCC(=O)O)cc2c1 89269832 MQRHDUREGZLUOP-QHCPKHFHSA-N 479.964 5.528 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)C[C@@H]1c1cccc(Cl)c1 95116659 OTHXDFXPRFMFMH-XMMPIXPASA-N 455.945 5.855 0 40 JKAB COc1cccc(CC(=O)OCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)c1 97656239 WGNFHYMJXSCACE-KZAOIFIRSA-N 494.591 5.604 0 40 JKAB Cc1cc(C)cc(N(CCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(Cl)cc2)c1 102228848 RCTQTHAXAKPLAU-AIFLQVKLSA-N 489.081 5.483 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(F)cc3)C2=O)cc1 102727681 ATXDEDKBOFKTTG-CCDWMCETSA-N 460.505 5.056 0 40 JKAB COc1ccc([C@@H]2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)cc1COc1ccc(F)cc1 102926290 SWSGAPDDBOSBKH-NDEPHWFRSA-N 472.560 7.285 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(Cl)cc2)C1=O 106684901 IGSDFPBJNVXPEB-HAHDFKILSA-N 451.975 6.909 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1cccc(C)c1 106689563 IHKJWIQJRPNFFY-OYKKKHCWSA-N 463.530 5.958 0 40 JKAB CO[C@@H]1CCC[C@@H](C(=O)N[C@@H]2CC3(CCNCC3)c3c(-c4ccc(OC(C)C)cc4)cccc32)C1 107282323 WKQBDSYOYHFMAK-LSCGWGKXSA-N 476.661 5.528 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@@H](CC(C)C)NC(=O)c3ccccc3Cl)n2C)cc1 107700103 SXLSVBJTNXBHRJ-HXUWFJFHSA-N 486.041 5.025 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2cccc(Cl)c2Cl)cc1OC 107822842 UGZRTUQHCRMODS-UHFFFAOYSA-N 466.102 5.258 0 40 JKAB O=C(COC(=O)CCCC(=O)Nc1cccc2ccccc12)Nc1cc(C(F)(F)F)ccc1Cl 138814534 PVDODMRCSSMDCC-UHFFFAOYSA-N 492.881 5.803 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccc(C)c(C)c2)cc1 139000780 HKKILZURAOCBSG-UHFFFAOYSA-N 488.584 5.949 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OCC(=O)O 214705945 NKUUVRINLRQZCD-GIJQJNRQSA-N 482.341 5.092 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1Cc1c(Cl)cccc1Cl 214792861 HXXKRWXFIPAUHI-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB O=C1S/C(=C/c2cccc(OCCOc3ccccc3)c2)C(=O)N1Cc1ccc(F)cc1Cl 215117244 IDWWQSQSKSKEFF-OEAKJJBVSA-N 483.948 6.173 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccccc1SCc1ccccc1 216398002 JJAOHTTXOSYEIR-UHFFFAOYSA-N 475.595 5.427 0 40 JKAB CCOc1cc(C(=O)OC)cc(I)c1OCc1ccc(Cl)cc1Cl 216832851 DTRURQCIZJSKHB-UHFFFAOYSA-N 481.113 5.362 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 222709861 ATUWANNALHVGIJ-SANMLTNESA-N 497.010 5.270 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2ccccc2Cl)cc1 222834858 QWUYRTKXPBPULC-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 222859854 BXWAINLDFGKABH-QGZVFWFLSA-N 481.489 6.198 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 223010723 SAMNQHXSVZZLKY-GDLZYMKVSA-N 486.656 5.349 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O 223132313 KQPAYHRYVMGGDO-UHFFFAOYSA-N 490.547 5.218 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)C)cc1 223184852 YLPPFNXAMKOAIM-RBUKOAKNSA-N 489.454 5.283 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 223240771 CYQTVOBBNOLSON-QGZVFWFLSA-N 451.007 5.295 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(Cl)cccc1Cl 223269904 MQBBWBAPIWUUKI-VWLOTQADSA-N 483.439 5.621 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223379549 ICRWMYJRLZGBRP-RPBOFIJWSA-N 457.624 6.307 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223394840 ALKWLDGQVXNRIE-HSZRJFAPSA-N 485.411 5.148 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223749343 LQQKKFGHMPVQSP-JOCHJYFZSA-N 481.489 5.950 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 223840294 QJWQNHVTPCQWHA-DEOSSOPVSA-N 493.475 6.185 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223990483 QXBDXMFOEJQBJJ-LOSJGSFVSA-N 498.564 5.175 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 224197263 HSKJTGMGUGMIFX-AREMUKBSSA-N 493.047 5.502 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1COc1ccc(-c2ccccc2)cc1 224216019 MAPUYVNPPBGDLF-UHFFFAOYSA-N 451.566 7.317 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 224217182 BHKDPDLPUPWWAJ-DQEYMECFSA-N 460.002 6.789 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224251772 ZCWKMNRTMMHDHS-PMERELPUSA-N 498.711 6.606 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)c1 224313729 HXNQZLCAKJQAGL-FTJBHMTQSA-N 473.045 6.628 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 224336386 RFQMZEXFQLTNGB-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224502002 CIAIBPTZGXTGPT-HSZRJFAPSA-N 477.476 6.167 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)c(C)c1 224619599 KQTBOXMJVCWSLR-HSZRJFAPSA-N 489.454 5.024 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 224664332 TUNNRDUVSKRWOI-XMMPIXPASA-N 452.639 5.251 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 224788730 VIFYJLNYUJZQTP-MRXNPFEDSA-N 465.396 5.541 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224858730 HVYMCAGWYPWGQA-SSEXGKCCSA-N 498.667 5.853 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 224902430 KOSQUROOACMVBY-VWLOTQADSA-N 466.984 5.186 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 224913452 UNHXMEOFPMWPPW-MRXNPFEDSA-N 453.435 5.337 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c(C)c1 224941469 YYIYUBWPPKGHAW-UHFFFAOYSA-N 477.630 5.128 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3)o2)N1CCCNc1ccccc1 225055046 RMNMIDKBVCKQMZ-UIOOFZCWSA-N 489.044 6.470 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225088863 TWDVCFFXBKYRGJ-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 225165579 CCGDGQCIMHXVOF-FQEVSTJZSA-N 451.010 5.759 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 225279394 RYUSVWRDTVPCEE-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1NC(C)=O 225332096 TXMMPXGCNSIUQO-FTJBHMTQSA-N 489.645 5.532 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2)o1)Nc1ccccc1F 225619088 CFTDEQMSSIHWJH-CLJLJLNGSA-N 486.572 5.482 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC)cc1 225638640 OFVNZCIAUXDKNN-AREMUKBSSA-N 463.021 5.221 0 40 JKAB COc1cc(N2CCCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225987282 AQZJVMKOUDSVAS-UHFFFAOYSA-N 474.074 5.317 0 40 JKAB Cc1cc(N)cc(Br)c1NC(=O)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 227145857 IVXZSLTZBLAVBB-QPJJXVBHSA-N 466.162 6.558 0 40 JKAB Cc1c(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccccc3Cl)o2)sc2ncnc(O)c12 257254436 KDBADAKLHUKXBP-QGZVFWFLSA-N 468.966 5.305 0 40 JKAB COc1cc(CNc2ccc(Br)c(Cl)c2)cc(Cl)c1OCc1ccccc1F 408558104 PTVKVTVWHSIYQY-UHFFFAOYSA-N 485.180 7.095 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3o2)c(Cl)c1 408575484 VCWIDJJEKIYQKF-GXDHUFHOSA-N 454.913 7.369 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1)N1CCCCCC1 408582648 FARSPFYOLOQTRB-UHFFFAOYSA-N 476.813 5.856 0 40 JKAB CCCOc1c(Cl)cc(C(=O)Nc2ccc(Oc3ccc(OC)cc3)cc2)cc1OCC 408618871 HKMXVWHIOXMNPS-UHFFFAOYSA-N 455.938 6.581 0 40 JKAB CCOc1cc(/C=C(\Sc2n[nH]c(CC)n2)C(=O)O)ccc1OCc1c(C)cc(C)cc1C 408633194 WZUFHUUCRCCBAD-XKZIYDEJSA-N 467.591 5.488 0 40 JKAB COc1ccccc1Oc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1 408636996 FCLXRIFJIFKROE-IEBWSBKVSA-N 493.943 5.308 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cccc(NC(=O)c4ccccc4)c3)c3cccc(C)c3n2)cc1 408678624 FWDMTCINRISSSB-UHFFFAOYSA-N 487.559 6.723 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1C(=O)N1CCCCC1 408693000 ARPSMQGDFGHQPU-UHFFFAOYSA-N 496.654 5.414 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2cccc(C)c2)cc1 408698002 KWLVYILQUMDGLA-UHFFFAOYSA-N 477.362 5.656 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cccc(C)c3C)n2)c1 408698897 SSGZDKXENMZYPN-UHFFFAOYSA-N 462.937 5.474 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1 408817487 XTEDHKMWZQNKNB-HMAPJEAMSA-N 480.383 6.577 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O 409011895 OXWCXLZXWBHOTL-HAFIMRKLSA-N 461.539 5.407 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c(Br)cc1O 409061312 CVMBXNANARXNCO-PXNMLYILSA-N 454.729 5.448 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1CC 409085501 DBPNCBFROSUEFF-UHFFFAOYSA-N 459.413 5.329 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc(Cl)c1OCc1ccccc1F 409121959 ZMAKSXDLYYOYEJ-XKZIYDEJSA-N 479.979 7.000 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cn(Cc3ccc(Cl)cc3)c12 409136434 YYHMTIYMZZMYTB-MYYYXRDXSA-N 487.024 7.142 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21)N1CCCCC1 409138336 ADCXLIBQZDBNCN-UCQKPKSFSA-N 477.561 5.029 0 40 JKAB O=C1S/C(=C/c2cc(Cl)cc(I)c2O)C(=O)N1CC1CCCCC1 409140311 DMLKWJUIHJZNNX-VGOFMYFVSA-N 477.751 5.267 0 40 JKAB O=C1S[C@H](Cc2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1ccc(Cl)cc1 409141887 CCASVMBXMXFCDT-JOCHJYFZSA-N 455.938 5.865 0 40 JKAB CCOc1ccc2ccc(OCC)c(C[C@@H]3SC(=O)N(c4cccc(Cl)c4)C3=O)c2c1 409145704 PDUBCVONTSAWER-QFIPXVFZSA-N 455.963 6.102 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2)N1CCN(c2cccc(Cl)c2)CC1 409167956 PBSHQSRTKPJYGK-YBYSYWPNSA-N 498.070 6.599 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(-c4ccc(Br)c(Cl)c4)o3)C2=O)c1 409240829 QCEFBBJCUHNNFX-YBFXNURJSA-N 471.738 5.764 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1Cl 409250283 QIELZVDWOJLWJK-FYJGNVAPSA-N 483.351 6.068 0 40 JKAB CCn1c(SCc2ccc(C)cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl 409341413 ALCOHRUELXVICG-OAQYLSRUSA-N 457.043 6.069 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 409362142 SAMICFOJIJOLMJ-HAHDFKILSA-N 474.538 5.262 0 40 JKAB CCc1ccc(NC(SCc2ccc(Cl)cc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409378146 MQNGXOBZKLDNHR-UHFFFAOYSA-N 478.401 5.163 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl 409391859 OXGLQCITSMNWHP-UHFFFAOYSA-N 491.396 5.071 0 40 JKAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccccc1Oc1ccccc1 409392632 SKMOBAOAIHORQU-AWEZNQCLSA-N 465.358 5.091 0 40 JKAB CCCn1ccc(C(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2Cc2ccccc2)n1 643581980 MGDORUNXJILVHT-SANMLTNESA-N 480.612 5.551 0 40 JKAB O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)c(F)c3)cc(-c3ccc(C(=O)O)c(F)c3)c2)cc1F 2048532933 ZGAYHURZLJOJPX-UHFFFAOYSA-N 492.405 6.200 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3n2)c1 650780 OJLWVOIVTWMFFG-UHFFFAOYSA-N 458.465 5.398 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)CSc4ccc(Cl)cc4)cc3n2)cc1Cl 678768 RTSRKXKDWHJQOQ-UHFFFAOYSA-N 473.385 5.775 0 40 JKAB COc1ccccc1-n1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(F)cc1 907208 PHWDSADLVGCEJV-UHFFFAOYSA-N 491.592 5.375 0 40 JKAB Cc1ccc(NCc2nnc(S[C@H](C)C(=O)Nc3cccc4ccccc34)n2C)cc1Cl 976944 WCQVWRDNIZXYOH-MRXNPFEDSA-N 466.010 5.662 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 1090014 ZRPHRZLLPZUCTQ-XLHSGLJYSA-N 481.979 6.056 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccco4)c3)nc2c1 1268417 RYALCXCABWRVQH-ZDUSSCGKSA-N 453.951 6.382 0 40 JKAB Cc1ccccc1N(C(=O)c1cc2sccc2[nH]1)[C@H](C(=O)NC1CCCCC1)c1ccccc1 1361075 FOLPIPZDFUSTKB-SANMLTNESA-N 471.626 6.375 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3cccc(C)c3C)cc2)sc(C)c1C 1785429 WOEHGVKCLKKWHJ-GOSISDBHSA-N 494.613 5.817 0 40 JKAB CC[C@H](C)OC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 1915081 CNSDCNSJHFKPRT-KBPBESRZSA-N 494.462 5.605 0 40 JKAB O[C@H](CNc1ccccc1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2083397 VLMIOOVEKQJJJA-MUUNZHRXSA-N 468.600 7.602 0 40 JKAB CCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCc4cc(OCc5ccccc5F)ccc4[C@H]3CC[C@]12C 2110523 RWTHRPPTMAZWBT-QBVKXWOMSA-N 464.621 7.363 0 40 JKAB biogenic O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2c([nH]c3ccccc32)c(CCc2ccccc2)n1 2114437 RNTPQFZEKJKNLJ-UHFFFAOYSA-N 474.391 6.738 0 40 JKAB biogenic CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 2165060 ZQVPPCPBTWBSGQ-YBEGLDIGSA-N 468.756 5.751 0 40 JKAB CCCc1sc(N(C(=O)CC)c2ccc(Br)cc2)nc1-c1ccc(OCC)cc1 2170629 PYMDTKWOXPDABQ-UHFFFAOYSA-N 473.436 6.999 0 40 JKAB CC(C)[C@@H]1Cc2c(sc3nc(SCC(=O)Nc4cccc5ccccc45)nc(N)c23)CO1 2211957 UOCQBQDOQWVVQZ-SFHVURJKSA-N 464.616 5.255 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@H]2c2cccc(OC)c2)cc1 2212160 OHWPGAIPCSWNDI-RUZDIDTESA-N 469.537 5.215 0 40 JKAB O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C(c1ccccc1)c1ccccc1 2212451 RXGHQCQORWFMHB-UHFFFAOYSA-N 479.561 5.846 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1OC 2251693 OJPCBUHGLUNVTM-IZZNHLLZSA-N 486.959 5.470 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2Cc2ccco2)c1 2445905 CNSRGRAHGOGIPC-UHFFFAOYSA-N 472.929 5.118 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1cccc(Br)c1 2450051 CXFZSFRUVWRCNS-UHFFFAOYSA-N 487.354 5.219 0 40 JKAB O=C(CSc1nc2sc(-c3ccccc3)cc2c(=O)n1Cc1ccco1)N1CCc2ccccc21 2634475 KXBOEBHVHYEBMO-UHFFFAOYSA-N 499.617 5.448 0 40 JKAB COc1ccc2c(c1)c(C(=O)CSCC(=O)c1c(C)n(C)c3ccc(OC)cc13)c(C)n2C 3146807 GNSFRAGYCCDSHH-UHFFFAOYSA-N 464.587 5.103 0 40 JKAB Brc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccccc3)n2)cc1 3172311 AXNLMCWMZXDBNC-UHFFFAOYSA-N 466.176 7.003 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N[C@H](C)c1ccccc1 3248357 WCQZADBDHDOJHD-GOSISDBHSA-N 458.945 5.898 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)cc1 3266689 PGKHCKGWRBREKO-UHFFFAOYSA-N 479.627 5.253 0 40 JKAB C[C@H](OC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 3274946 OBHVOWIGEKEZSV-HNNXBMFYSA-N 461.867 6.061 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3cc(Cl)ccc3c2=O)cc1 3293659 BFWDHQOYWWLVDL-UHFFFAOYSA-N 470.381 5.732 0 40 JKAB COc1ccc(-n2c(SCC(C)C)nnc2-c2ccc(Br)cc2)cc1Cl 3316618 AKYRRJBFTQOVPH-UHFFFAOYSA-N 452.805 6.107 0 40 JKAB COc1ccc(-n2c(COc3ccccc3)nnc2SCc2ccc(C(C)(C)C)cc2)cc1 3364530 QSHWYTWYSFEURM-UHFFFAOYSA-N 459.615 6.445 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F 3365211 FIWCEGLWVNNMIA-UHFFFAOYSA-N 473.234 5.771 0 40 JKAB O=C(Oc1ccc(Cl)cc1Cc1ccccc1)c1ccccc1-c1ccc(C(F)(F)F)cc1 3406443 QPKBARGFZSCRKY-UHFFFAOYSA-N 466.886 7.836 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NCCC(c3ccccc3)c3ccccc3)o2)cc1OC 3420741 HWBHYGHRLZJCNX-UHFFFAOYSA-N 489.597 5.184 0 40 JKAB CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 4082391 AJOIKCHJYMZDKE-UHFFFAOYSA-N 456.951 5.684 0 40 JKAB CCCCCCC1CCC(C(=O)N[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)C(C)C)CC1 4762738 NLDMKMVIFPUWFB-QGPIEZSZSA-N 473.677 5.392 0 40 JKAB CCc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@H](C(C)(C)C)C4)cc1 6023362 RCUQYMLIZAFDDU-IBGZPJMESA-N 461.627 7.100 0 40 JKAB CCN(CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1OC 6078221 MYPFOFQQFSTORG-UHFFFAOYSA-N 480.678 5.084 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc2ccccc2cc1C 6089502 CFHVHXPNVZIVMO-UHFFFAOYSA-N 462.596 6.179 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 6197800 JVJIXFCKXNHYFN-FQEVSTJZSA-N 485.653 5.737 0 40 JKAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6409827 CDLKXXULDMVCFV-DEOSSOPVSA-N 460.626 5.074 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)c3cc(C)ccc3n2)cc1 8450083 CXBIATYFKIBBSG-UHFFFAOYSA-N 487.555 6.926 0 40 JKAB O=C(/C=C\c1ccccc1)OCC(COC(=O)/C=C/c1ccccc1)OC(=O)/C=C\c1ccccc1 8622427 CUBAPNUXSCULGU-DOLVMFBSSA-N 482.532 5.125 0 40 JKAB Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2csnn2)c2cccc3ccccc23)o1 8666413 QDBNTGYRYFRCAG-VWLOTQADSA-N 482.565 5.297 0 40 JKAB O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 8722431 SJGRXSUZBAEGLB-UHFFFAOYSA-N 483.738 7.967 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3cc(Cl)ccc3C)C2)nc2ccccc21 8755177 XDWFKQJZZDDIAN-IBGZPJMESA-N 475.976 5.606 0 40 JKAB CCOC(=O)c1ccc(NC2=C[C@H](c3ccccc3Cl)N(c3ccc(C(=O)OCC)cc3)C2)cc1 8846746 RVOJWKOISXSAAG-AREMUKBSSA-N 490.987 6.251 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1Cl 8900822 JDROHHUDGWXNTQ-UHFFFAOYSA-N 483.804 6.595 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)c2C(N)=O)C1 8901374 QUZAMNQCNZUWCJ-GFCCVEGCSA-N 491.440 6.817 0 40 JKAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 9109444 JGBAEQZSGKAWOY-KALPRAJFSA-N 486.930 5.041 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@@H](C)C(=O)Nc1cccc(C)c1C)CC2 9134683 GPHFNMROBHFVAA-DCFHFQCYSA-N 487.600 5.005 0 40 JKAB Cc1c(CC(=O)NCc2ccc(Cl)cc2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9199159 ASYNOZFAQUFFPE-UHFFFAOYSA-N 475.903 6.166 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1c(F)c(F)c(F)c(F)c1F 9226603 XCHVEGSBLSFIFT-UHFFFAOYSA-N 460.406 5.800 0 40 JKAB O=C(Cc1cccc2ccccc12)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1 9241857 FFNATGKKCJOJEG-UHFFFAOYSA-N 488.410 6.383 0 40 JKAB COc1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc(Br)cc2)cc1OC 9328068 GENIXBLCNRLMIW-UHFFFAOYSA-N 496.382 5.961 0 40 JKAB O=C(Cn1c(CO)nc2ccccc21)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 9403709 CJOGCCOASYZNSI-MHZLTWQESA-N 460.537 5.060 0 40 JKAB CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 9435464 VQWMHQUKSZXFKU-GOSISDBHSA-N 470.610 5.237 0 40 JKAB O=C(Nc1nnc(-c2ccc(Br)cc2)s1)c1ccc(C(=O)c2ccccc2)cc1 9446046 ISFHMXQUDIEALG-UHFFFAOYSA-N 464.344 5.451 0 40 JKAB O=c1c2cc(I)ccc2nc(/C=C/c2ccc(O)cc2)n1CCc1ccccc1 9496977 QZNFYEVUGWTDNB-MDWZMJQESA-N 494.332 5.120 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)c1ccc(N2CCCC2=O)cc1 9515726 WCPQLYQDRGDJOC-UHFFFAOYSA-N 450.564 5.145 0 40 JKAB CCc1ccc(-c2n[nH]c(S[C@@H](C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3)n2)cc1 9603182 DGOHPXCCCWXULQ-HSZRJFAPSA-N 456.571 5.709 0 40 JKAB O=C1CC[C@@]2(C(=O)OCc3cc(F)cc4c3O[C@@H](c3ccccc3)OC4)Sc3ccccc3N12 9665461 BKNUMZYRKMGQOF-AHWVRZQESA-N 477.513 5.106 0 40 JKAB COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)c3cccc(SC)c3)nc12 9708687 VRJXCYUGGIGEBY-UHFFFAOYSA-N 451.573 5.277 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1)Nc1ccc(Br)cc1 9752428 IBJPYARYEVONBJ-UHFFFAOYSA-N 498.402 5.751 0 40 JKAB O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 9789080 AUOBUEWJKQTLNV-UHFFFAOYSA-N 452.967 5.106 0 40 JKAB Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Br)cc1F 9850435 HCIGOPZLINRRPU-UHFFFAOYSA-N 485.382 5.192 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 9881575 KWHZXGXAAWCVFL-WOJBJXKFSA-N 495.668 6.025 0 40 JKAB CCOc1ccc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 9933745 YQMVWGFOKSODPD-SFHVURJKSA-N 469.549 5.197 0 40 JKAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccs2)cc1 9934000 YQKPTXBCCMJIQA-QFIPXVFZSA-N 481.549 5.042 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccccc23)cc1C 9969495 OPIYHCNJNIWIIE-UHFFFAOYSA-N 471.586 5.594 0 40 JKAB COc1ccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 9979910 OOWCBIVCMUPDPA-UHFFFAOYSA-N 454.939 5.145 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)c1ccc2ccccc2c1 10287237 FFBJMVRGUUTTTK-JOCHJYFZSA-N 499.684 5.435 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCSCc3ccccc3C)c2C)cc1 10314975 RAYXGIREQXXDHY-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccccc12)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 12324531 LHQSDHNQLQDARQ-NDEPHWFRSA-N 483.999 6.039 0 40 JKAB CCCCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(Cl)cc32)cc1 12485125 WHFOJHHRFIDDAY-UHFFFAOYSA-N 482.809 6.715 0 40 JKAB CCOc1ccc2nc(NC(=O)COC(=O)C34C[C@H]5C[C@@H](C3)CC(c3ccccc3)(C5)C4)sc2c1 12532426 YZUTWMWIALVYAK-FESCCGCPSA-N 490.625 5.715 0 40 JKAB COc1cccc(-c2nc3cc(Cl)ccc3n2-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1OC 12562814 WDZZGIZXBRCCCQ-UHFFFAOYSA-N 493.047 7.664 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](NCC12CC3CC(CC(C3)C1)C2)c1ccccc1 12563633 VONNUPAYOBXJPH-QSHMCURRSA-N 476.970 6.845 0 40 JKAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)O[C@H](C(=O)c1ccc(C)cc1)c1ccc(C)cc1 12566531 YNUZXZNMGRFIQU-BDYUSTAISA-N 489.637 5.631 0 40 JKAB Cc1ccc(Sc2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)cc2)c(C)c1 12598810 ISDPKYZPDIJMBC-OAQYLSRUSA-N 479.045 6.599 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCCC4)cc1C 12640138 SVQGDUIBHPAZPM-UHFFFAOYSA-N 482.675 6.081 0 40 JKAB CC(C)Oc1ccc([C@H](CC(=O)NCC[C@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)C(C)C)cc1 12661668 XZKPBLMFKDUVKB-CRXYYGHGSA-N 479.705 7.099 0 40 JKAB biogenic Cc1ccc2cc(CN(CCc3ccccc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1C 12704140 AZSVCHSHXGRPGO-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)C[C@H](CC)CC4)cc1 12858083 MRPJYYSWXXUZDD-GFCCVEGCSA-N 491.535 5.841 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12866214 WABXNSKTUZDYBO-SLQAJWMNSA-N 486.616 5.354 0 40 JKAB biogenic Cc1c(C)c(C)c(C(=O)COC(=O)c2ccccc2SCC(=O)NCc2ccco2)c(C)c1C 13039890 YSMWIZTUZBEOLD-UHFFFAOYSA-N 479.598 5.270 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1 13097292 HHJAPQQIWKLVPE-IIBYNOLFSA-N 467.591 5.407 0 40 JKAB CCCCO[C@@]1(c2ccc(C)cc2)NC(SCC(=O)NCC(C)C)=NN=C1c1ccc(C)cc1 13133773 URWUWKWCSLCTTR-HHHXNRCGSA-N 480.678 5.142 0 40 JKAB COc1ccc(-c2csc(NC(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)n2)cc1 13147807 JWVDKASLDBBEKV-JOCHJYFZSA-N 457.555 5.319 0 40 JKAB Fc1ccccc1-c1nnc(SC[C@H]2CN(Cc3ccccc3)CCO2)n1CCc1ccccc1 13148286 LWNJBRDEYRXNNE-XMMPIXPASA-N 488.632 5.320 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13497701 RSTQKKCXAPMPDT-AREMUKBSSA-N 497.060 5.782 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1c(SCC(=O)Nc2ccccc2Cl)nc2ccccc21 13562516 XHOYNIBGPMAMMQ-IRXDYDNUSA-N 471.026 5.210 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2cccc(C)c2C)cc1 13669791 WZVHXFAPCBSDGC-HSZRJFAPSA-N 492.685 5.982 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2c1CCCC2 13681689 AVHCXQUUJNPSTI-UHFFFAOYSA-N 498.626 5.165 0 40 JKAB COc1ccc(OC)c(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[C@H](C)C3)c1 13972430 UMZWPKJWQVRKLT-AWEZNQCLSA-N 464.612 6.419 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccc(Cl)c(Cl)c2)cc1 14154939 YUVOOKCUUWSDCN-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(CC)ccc4o3)c2)c1 14275181 CDVFZBOQJLSNCK-UHFFFAOYSA-N 475.570 5.678 0 40 JKAB COc1ccc(Br)cc1/C=C1\CCn2c1nc1scc(-c3ccccc3)c1c2=O 16043787 QHOPXQIBKCNXAG-RVDMUPIBSA-N 465.372 5.840 0 40 JKAB C[C@@H](NC(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)C12CC3CC(CC(C3)C1)C2 16044328 UETTVUWTCYILAO-SIGOSDGXSA-N 475.507 5.843 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(Oc3ccc(Br)cc3)cc2)c(OC)c1 16215571 XSFXPLQGBSCCGI-UHFFFAOYSA-N 464.337 5.059 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c(C)c1 16267493 PELFUZSBLSEWQB-UHFFFAOYSA-N 472.994 5.317 0 40 JKAB Cc1cc(O)c(C(=O)CCCCCCCCCCC(=O)c2cc(Cl)c(C)cc2O)cc1Cl 16268058 GNCVFERECBTMJU-UHFFFAOYSA-N 479.444 7.988 0 40 JKAB COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2)c(Br)c1 16439394 XGQRNUCJGCNGMY-CPNJWEJPSA-N 463.331 5.582 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2cccc3ccccc23)nn1 16837399 DFHGURBKDCQOCF-UHFFFAOYSA-N 486.597 6.599 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2c(-c3ccc(C)cc3)csc2c1=O 16846744 LYUNDGSFAFAVSY-UHFFFAOYSA-N 495.626 5.201 0 40 JKAB O=C1[C@H](c2ccccc2)[C@]2(c3ccccc3)C[C@@H](c3ccccc3Cl)Sc3ccccc3N12 17154351 AWZIGAYVRXOJKO-HPUNYJORSA-N 468.021 7.603 0 40 JKAB O=C(Nc1nc(-c2cccs2)cs1)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 17155272 WLLULCJMXGTVTC-UHFFFAOYSA-N 459.549 5.064 0 40 JKAB CC(C)(C)[C@H]1CC[C@@H]2c3c([nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@@H]2C1 17221537 ABGJUPJVFXHECK-AFZMZZQISA-N 461.005 6.654 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2c(C)cccc2C(C)C)cc1)S(=O)(=O)c1ccccc1 19937942 IFXSXGHROVKGGQ-UHFFFAOYSA-N 466.603 5.351 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20011711 YOPVIPNPGMCUDN-SFHVURJKSA-N 491.440 5.370 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)cc2)cc1 20050299 VGWSNPZTFXYTHS-HHHXNRCGSA-N 470.594 5.624 0 40 JKAB CC/C(NCCC(c1ccccc1)c1ccccc1)=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O 20325050 XTBQLSJIZBAWSQ-SHHOIMCASA-N 467.569 5.054 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1 20459940 WEQDDNJTMOUPHA-QFIPXVFZSA-N 466.603 5.041 0 40 JKAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(OCCSc2ccccc2)cc1 20460572 YNIOXYIOGBVGOT-UHFFFAOYSA-N 474.626 6.173 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4cc(C)ccc4C(C)C)cc3)CC2)cc1 20528568 AKFYNNBTFKCUNF-UHFFFAOYSA-N 499.655 5.661 0 40 JKAB O=C(NCCc1ccccc1Cl)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1 20646085 BICPXPNDYSZXFJ-UHFFFAOYSA-N 455.027 5.523 0 40 JKAB C[C@@H]1C[C@H](N(C(=O)Cc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 21266931 DGFHCQCEGVITGV-RLWLMLJZSA-N 450.538 6.036 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(C)s3)c3cc(Br)ccc32)cc1 21344043 LBKXWDHRRGZENM-QHCPKHFHSA-N 470.388 5.135 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c1 21577701 HGJBQUKJXROKQJ-UHFFFAOYSA-N 483.568 5.030 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 22430660 NXXFJROPJGQPAP-OAQYLSRUSA-N 480.630 5.029 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(Cl)c(Cl)c3)o2)cc1Cl 22576281 NMLWFIIAHMTELV-RMKNXTFCSA-N 465.789 6.742 0 40 JKAB Cc1ccc(CNC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccccc2)cc1 23125922 XLCGNYBUZHCZCS-UHFFFAOYSA-N 476.623 5.479 0 40 JKAB Cc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2ncc(-c3ccccc3Cl)c2n1 27585568 JEBLIOMGDAFNHK-UHFFFAOYSA-N 494.042 6.270 0 40 JKAB CCOc1ccccc1OCC(=O)Nc1nc(-c2ccc(Br)cc2)c(CC)s1 27698747 UECOKYASJICNQG-UHFFFAOYSA-N 461.381 5.551 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 30871789 HSKHMZFWGBFYMN-JOCHJYFZSA-N 479.042 5.040 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccc(F)cc4)cc3s2)cc1C 33000772 MPCIMXSQIZOELF-UHFFFAOYSA-N 495.601 5.801 0 40 JKAB O=C(O)/C=C/c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 33601610 CDQGEDDNUCGRSI-DUXPYHPUSA-N 480.967 6.195 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 35251447 LHLUZNXZOSREHJ-LPXFMOJISA-N 476.938 5.671 0 40 JKAB CCOc1ccc(NC(=O)CSC2=NC3(CCN(CC)CC3)N=C2c2ccc(Cl)cc2)cc1 35372983 BNFBMUSNRVWVCB-UHFFFAOYSA-N 485.053 5.124 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 35829923 VNJHCJMWQXBDRG-KIHHCIJBSA-N 489.358 5.392 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)[C@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)cc1 36580096 ZJMRIKJITQOFAO-LYNWBYMPSA-N 468.669 5.571 0 40 JKAB CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1 38601599 FPBODWXATDKICU-YTXIKFBQSA-N 484.809 9.520 0 40 JKAB CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 38842195 JZFSMVXQUWRSIW-FWXFQHTDSA-N 456.711 7.234 0 40 JKAB endogenous,in-man CC(C)(C)c1ccc(C(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)cc1 39404514 YPDVPDLZWSQXQD-LYICFTTESA-N 460.668 7.544 0 40 JKAB COc1ccc(C(=O)NCCc2ccc3oc4ccccc4c3c2)cc1C12CC3CC(CC(C3)C1)C2 41107684 FBDQPIXAIVHJEV-UHFFFAOYSA-N 479.620 7.035 0 40 JKAB CC(C)(C)NC(=O)c1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)[C@@H]2c2ccccc2)cc1 48236360 LIVJFJNBIFHTRX-XNMGPUDCSA-N 483.612 5.334 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)C(C)(C)Oc1ccc(C(C)(C)C)cc1 57312801 UWZGKGUXCZPADI-UHFFFAOYSA-N 477.008 6.476 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)c(C)c1)c1ccccc1 57428629 CQIXLQZBOYRIAS-UHFFFAOYSA-N 453.564 5.040 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)C4CCCCC4)cc3s2)cc1 59459210 WLGULZUNYWDGMP-UHFFFAOYSA-N 467.660 6.669 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)cc1 59477586 ZWOTWYAAHNIUTN-CZIZESTLSA-N 464.565 7.148 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2s1)NCc1ccco1 59489601 WQZNRHYQQFDULV-UHFFFAOYSA-N 492.409 5.857 0 40 JKAB COc1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCC/C=C/4)cc1 79193668 LGQYJBOHKNIAPF-JPSNIWGYSA-N 478.541 5.324 0 40 JKAB O=C(NC[C@@H]1CCCO1)[C@@H](Sc1ncc(-c2ccccc2)n1-c1ccccc1)c1ccccc1 80338764 LBWGKURCGJVFJO-AHWVRZQESA-N 469.610 5.668 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cn(C)c5ccccc45)[C@H]3C2=O)cc1 101054456 DEHFZJUHONNBRJ-PVHODMMVSA-N 481.552 5.018 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1OC 101132974 BIKJDPZMJZZOFU-MYUZEXMDSA-N 458.514 5.867 0 40 JKAB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102759281 XYZIWRRLWQCUOS-KWXIBIRDSA-N 486.568 5.098 0 40 JKAB CCc1c(C)sc2ncn3nc(CC45C[C@H]6C[C@H](C4)CC(c4c(C)noc4C)(C6)C5)nc3c12 103149181 PXDKUTPUJPBJSC-LEVZQSSMSA-N 461.635 5.895 0 40 JKAB CCOc1ccc(CCC(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(Cc2ccccc2)n1 103298778 OTTNZCIGUYCZQU-UHFFFAOYSA-N 486.568 5.699 0 40 JKAB Cc1cc(C)cc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)c1 106937616 IXJASELLCCQQHR-UMFSSWHCSA-N 461.949 5.591 0 40 JKAB CCCOc1c(Br)cc(Br)cc1CNc1ccc(Cl)cc1Cl 106993796 XTCROVPPLOOPKR-UHFFFAOYSA-N 468.016 6.919 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 109042397 NJRDLMALMQLZBO-UHFFFAOYSA-N 494.290 7.222 0 40 JKAB COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1C[C@@H]2CN(C)C[C@H]2C1 117147304 HVXKQKFEHMGHSL-HUUCEWRRSA-N 491.394 5.795 0 40 JKAB C[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 136803712 YLHQFGOOMKJFLP-MWEMLESOSA-N 488.709 5.177 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)c1OCc1ccc(Cl)cc1 214200743 XIJFRAPYGQBXHZ-LPYMAVHISA-N 483.948 6.303 0 40 JKAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4F)C3=O)o2)cc1 214351521 BXELLACFXJDBAR-HZHRSRAPSA-N 479.529 6.279 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 222753920 PCDCFKIYBXNNOV-FQEVSTJZSA-N 453.435 5.418 0 40 JKAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 222931768 XLJPQPHHHMAWNV-LEWJYISDSA-N 455.425 5.263 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 222931907 JGZDMHMUWFJVAF-MRXNPFEDSA-N 453.435 5.419 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 223313152 AOOFJCUROAGVCD-OAQYLSRUSA-N 451.394 5.014 0 40 JKAB CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223429206 CWSXKTLSVUQNBX-SANMLTNESA-N 483.439 6.078 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 223593092 SKVVKJJHSXKEPN-IBVKSMDESA-N 497.010 5.413 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 223854831 JUDJMBBTHJOJEZ-QHCPKHFHSA-N 463.449 5.876 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1ccc(N2CCCc3ccccc32)nc1 223979284 XSWWONQOISJALK-UHFFFAOYSA-N 477.077 6.618 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1C 224026593 GXZJADUXCHKUMM-IZZNHLLZSA-N 468.582 5.395 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 224230682 SLCPAIPWFBIXPY-HHHXNRCGSA-N 477.048 5.666 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)cc1C 224278927 NGRKVLVKOMCUIX-SVBPBHIXSA-N 452.627 6.283 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1 224556616 OOHFREXABXYDGL-SANMLTNESA-N 466.622 5.064 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)C 224601504 DEOFSRZVHSZIKP-RUZDIDTESA-N 466.622 5.064 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1CSc1ccc(Cl)cc1 224679495 PEBYSWPQOLGSRM-UHFFFAOYSA-N 490.024 8.076 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 224730239 ZJIIKZUCUBHSHW-DEOSSOPVSA-N 459.030 5.422 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 224759577 MXGXYMQQNBLXIA-QGZVFWFLSA-N 463.405 5.238 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 224811072 UPACVSRMCWXEOR-JOCHJYFZSA-N 481.489 5.806 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCCC1 224846781 BFFQEDXBGKBHBN-HXUWFJFHSA-N 454.586 5.194 0 40 JKAB CCCCc1ccc(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 224884701 MTHDWKQUPVWDTM-UHFFFAOYSA-N 482.621 5.107 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 225088163 ZJQLXBHXJRZTKO-RUZDIDTESA-N 499.438 5.537 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 225150078 WPNGKGLDHJRSAP-JOCHJYFZSA-N 477.432 5.629 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1Cl 225151008 NXOAMPMPFLNBEU-INIZCTEOSA-N 481.395 5.378 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 225193754 MBYFJWGTXDQVSO-MSOLQXFVSA-N 465.421 5.484 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(F)cc1 225247620 DOGKWHUDKWDLCE-NDEPHWFRSA-N 488.603 5.294 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c2ccccc2O1 225282926 YZQVTVVOVUEIRR-DEOSSOPVSA-N 496.604 5.220 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1C 225283057 OJWVTEOXHZZELG-CLJLJLNGSA-N 489.645 5.069 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225308993 SMXMUCZDYUNDKL-SSEXGKCCSA-N 482.668 5.935 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 225636018 MHNOOYHXUJJZIH-DEOSSOPVSA-N 485.411 5.067 0 40 JKAB Clc1ccc([C@@H]2Oc3c(ccc4ccccc34)[C@H](c3ccc(Cl)cc3)N2c2ccccc2)cc1 226760601 RZSVLHZRNZDTKX-JDXGNMNLSA-N 482.410 8.834 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4cccc(OC)c4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 227545985 OIYUWFNGEVOJQU-RZCBTRPQSA-N 493.559 5.136 0 40 JKAB COc1cccc(CNc2nc(O)cc([C@@H]3CN(Cc4ccccc4)C[C@H]3c3ccc(C)o3)n2)c1 247955233 ZVLBSDXVCASQTD-DNQXCXABSA-N 470.573 5.088 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CC2)CO[C@@H](Cc2cccc(F)c2)C3)cc1NCc1ccccn1 257211594 BZMBWHMLQOPHPZ-SANMLTNESA-N 473.592 5.395 0 40 JKAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)c3cccc(Cn4ccnc4C)c3)C2)n1 257214895 CNXBGTMZLPATEA-XMMPIXPASA-N 466.585 5.330 0 40 JKAB O=C1CCCC[C@]2(CN(C(=O)C(c3ccccc3)c3ccccc3)C[C@H]2c2ccc(F)cc2)N1 257231483 GGXNZQUKNSBAJY-ABYGYWHVSA-N 456.561 5.013 0 40 JKAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cc2c(C)cccc2[nH]1 257277287 NXFJYIAFJSHKTR-DYXRGMLLSA-N 455.602 5.092 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1NC(=O)c1ccc(Cl)cc1 408551696 LZZZYYXKKXJGEH-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408558851 KLSDARGMMHGCIV-OAQYLSRUSA-N 496.938 5.196 0 40 JKAB O=C(Nc1ccc(F)cc1)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Cl)ccc21 408583467 ZWVQAOWDVPHUST-UHFFFAOYSA-N 485.302 5.048 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1Cl 408589438 HQMATTLKRYGXDL-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB O=C(Nc1ccccc1)c1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 408671691 KZXNEKYOYCHDJJ-UHFFFAOYSA-N 480.134 6.353 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408701371 WTYDAXPUVNRYPN-UHFFFAOYSA-N 475.825 5.142 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)S1 408806407 ARVYUVLNTHLCFP-UHFFFAOYSA-N 474.345 6.023 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 408812617 PDJOHIFMJIQSSD-UHFFFAOYSA-N 453.628 6.067 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 408923622 YQKCLDJPPYQCEQ-WOJGMQOQSA-N 458.539 5.301 0 40 JKAB Oc1c(Br)cc(Br)cc1-c1nc(O)c2c3c(sc2n1)CCCCCC3 408993373 WIEGLIYQHBPHCZ-UHFFFAOYSA-N 484.213 5.954 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1ccc(Cl)c(Br)c1 409005334 ZNDOAKBLGDTRQO-HXUWFJFHSA-N 457.755 5.602 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(Br)cc1OCc1cccc(F)c1 409010865 FTUCEHAJYQYDHK-RGVLZGJSSA-N 497.320 5.273 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 409044452 CFHAIIZXVVZNNV-ZBVBGGFBSA-N 465.980 6.380 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OCC 409170583 WLVNUUNDOMCWMO-MOSHPQCFSA-N 474.966 5.203 0 40 JKAB COC(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)c1 409182704 NXIFJTLKGPOEGC-OTSSDEFXSA-N 466.581 6.330 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1 409202709 UCYLCKFEWQHDFA-WGOQTCKBSA-N 485.992 7.622 0 40 JKAB CCOc1ccc(N([C@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1 409317486 UJDJRPRAQHEEMU-QGZVFWFLSA-N 488.993 5.324 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 409357600 AKMNTWOCNWPJAY-UHFFFAOYSA-N 450.992 5.255 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccc(Cl)cc3)n2)sc(C)c1C 409384822 DRXZCCCMGPGTAR-UHFFFAOYSA-N 476.023 5.691 0 40 JKAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 409407931 AZVVPSXACLTKNS-HXUWFJFHSA-N 493.629 5.193 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1 409412080 QWPMKQCNAPOCKE-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB COc1ccccc1-c1cc(-c2ccc(C(C)(C)C)cc2OCC(=O)O)nn1Cc1ccccc1 585264556 GZCGKLTUJJFBOW-UHFFFAOYSA-N 470.569 6.035 0 40 JKAB O=C(O)COc1ccc(-c2ccccc2)cc1-c1cc(-c2ccc(F)cc2)n(CCc2ccccc2)n1 585265028 RTWSKEHOIYENDU-UHFFFAOYSA-N 492.550 6.729 0 40 JKAB Cc1ccc(CCc2nc(CC(C)C)c(-c3ccc(Br)cc3)cc2C(=O)O)cc1 585265491 RGFNCLFAFKFZGB-UHFFFAOYSA-N 452.392 6.501 0 40 JKAB CCCc1nc(CCc2cc(OC)c(OC)c(OC)c2)c(C(=O)O)cc1-c1ccccc1F 585265679 XOAVQXVKFXCOJN-UHFFFAOYSA-N 453.510 5.349 0 40 JKAB CCOc1ccc(CCc2nc(N3CCC[C@@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc1 585266964 DOMOTYSOPBNKNG-HSZRJFAPSA-N 451.954 5.354 0 40 JKAB CC(C)Oc1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc1 585267131 JCINDISCODPIJZ-DEOSSOPVSA-N 465.981 5.742 0 40 JKAB COCCn1c(C(=O)N2CCCCCCCN(C(C)=O)c3ccccc3C2)cc2ccccc21 643553428 UPJOJNYAFMDEON-UHFFFAOYSA-N 461.606 5.247 0 40 JKAB Cc1cccc(C(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@@H]2CC(C)C)c1 643584318 MGFJYQPWSZKACL-DEOSSOPVSA-N 450.623 5.577 0 40 JKAB O=C(c1cnc2ccccc2c1)N1CCC[C@@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 1848353510 SJVUWFSMSUKMOJ-HXUWFJFHSA-N 461.487 6.335 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCC3CCCC3)Cc3ccccc31)N2CCC(C)C 2037942843 HKCOPFVVWHOKLK-IZLXSDGUSA-N 495.752 6.402 0 40 JKAB O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2ccc(Br)cc2)o1 666538 KJCRNERJLJRQKA-UHFFFAOYSA-N 460.287 6.165 0 40 JKAB Cc1nc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2c3c(sc2n1)CCC3 707015 UYGGMVSXXSDOPM-UHFFFAOYSA-N 457.930 5.891 0 40 JKAB Cc1cccc(N(C(=O)c2ccc(-n3cnnn3)cc2)C2(C(=O)Nc3ccccc3C)CCCCC2)c1 720894 FYRFTBBLHPCBIL-UHFFFAOYSA-N 494.599 5.268 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 821468 XKUKOZANKJAYBY-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccc(Cl)cc1 869909 BRXCJXAPAANYHS-UHFFFAOYSA-N 465.003 6.057 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCN(c2ccc(F)cc2)CC1 900965 PDHHUOCKIMVEDX-INIZCTEOSA-N 490.526 5.131 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C)n2-c2ccc(C)cc2)cc1 906715 RKZXQIAQLBFSBW-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB O=C(CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)o1)Nc1cccc(C(F)(F)F)c1 907248 ZCWUGQVUNVDMTO-UHFFFAOYSA-N 498.486 5.739 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2-c2ccccc2)cc1OC 976608 DWXHWPANYFGXQJ-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c(C)c1 1224692 JNJICQCUOIJMKL-UHFFFAOYSA-N 499.636 5.890 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCc1cccc(OC)c1 1321369 YYLKBHZHYDIGBK-UHFFFAOYSA-N 458.510 5.690 0 40 JKAB biogenic Cc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(C)cc2)cc1 1333135 YHCKOTWPKHUDGD-VWLOTQADSA-N 454.505 5.259 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccc(C)cc3)cc2c1 1360983 FAGWYXYPOAGARI-UHFFFAOYSA-N 455.558 5.512 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(O)cc2)N(c2ccc(Br)cc2)C3=O)cc1 1404689 SAYUIHOANLBRDH-XMMPIXPASA-N 490.357 5.693 0 40 JKAB CCCc1ccc(C(=O)N2c3ccc([C@@]4(C)CC(C)(C)Nc5ccccc54)cc3C(C)=CC2(C)C)cc1 2068691 QJJGGDQUNNBTHE-UUWRZZSWSA-N 492.707 8.382 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1 2079308 KGWVPWVUZFJMHK-UHFFFAOYSA-N 450.387 6.884 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccccc1F)N(C(C)=O)c1ccccc1-2 2104007 NIEHSLNQWQBAFP-HSZRJFAPSA-N 452.555 5.794 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(=O)OC)=NN2c2ccccc2Cl)S1 2205521 JJGXHTUOCXBGFW-JOCHJYFZSA-N 490.006 5.039 0 40 JKAB O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2211441 JKXALFQQMSFGOC-UHFFFAOYSA-N 459.461 5.916 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(C(C)(C)C)cc1 2450513 VAZOSAREHZQALG-UHFFFAOYSA-N 462.541 6.012 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)N1CCc2ccccc2C1 2624700 LWEGCGXJWONHAA-GOSISDBHSA-N 466.676 5.501 0 40 JKAB Cc1cc(C)cc(N(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2nc3ccccc3s2)c1 2654553 YFENOMMSKDCEIZ-IBGZPJMESA-N 499.592 5.402 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(C)c5C)CC4)ncnc32)cc1 2714340 NBUWLUHJKUWSPR-UHFFFAOYSA-N 473.624 6.339 0 40 JKAB CC(C)OCCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 2715039 VHHORNHIJREOFN-UHFFFAOYSA-N 465.395 6.077 0 40 JKAB COC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@H](C(C)(C)C)C2 2754227 KBZSVLSQXXVPCN-LBPRGKRZSA-N 462.036 6.806 0 40 JKAB CC(C)OC(=O)c1c(C2CCCCC2)csc1NC(=O)Cc1ccc(Br)cc1 2768451 UPDXKUJYNPZGGK-UHFFFAOYSA-N 464.425 6.305 0 40 JKAB Cn1nc(-c2ccccc2)c(COC(=O)c2ccc(Br)cc2)c1Oc1ccc(F)cc1 3048579 DBSQMRKFWRMDHQ-UHFFFAOYSA-N 481.321 6.138 0 40 JKAB O=C1c2ccccc2N[C@@H](c2ccc(OCc3ccccc3Cl)cc2)N1c1ccc(Cl)cc1 3663907 IONOFRRASRLYJJ-AREMUKBSSA-N 475.375 7.344 0 40 JKAB O=C(Nc1ncc(Cc2c(Cl)cccc2Cl)s1)c1cc(-c2ccccc2)nc2ccccc12 3764224 IPIHWNPVNYXURW-UHFFFAOYSA-N 490.415 7.508 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(Cl)cccc23)cc1 8722010 VODXXIVVPCGKOT-UHFFFAOYSA-N 450.321 6.557 0 40 JKAB CCc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 8755886 UJIZHBFZYXZOBG-HXUWFJFHSA-N 459.977 5.852 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2C(=O)N2CCC[C@H]2c2cccs2)cc1Cl 8825804 DTUFCDHOTOVIDY-IBGZPJMESA-N 470.978 5.405 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c4cc5c(C)coc5c(C)c4oc3=O)c2c1 8876941 JGNKHVZZMUMCPT-UHFFFAOYSA-N 472.541 5.246 0 40 JKAB biogenic COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 8900082 CFZBIDNMCLLCBW-UHFFFAOYSA-N 492.156 6.825 0 40 JKAB CCCCOc1cccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)c1 8904371 NSERMVSREIYNIG-UHFFFAOYSA-N 458.002 5.076 0 40 JKAB Cc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)cc1C 8923706 VGXVCZNHKDWEAV-SANMLTNESA-N 468.380 5.926 0 40 JKAB CC(C)CCN1C(=O)N(c2ccc(Cl)cc2)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C 8934163 CNWPVWJGVSEXGK-FQEVSTJZSA-N 479.408 6.310 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)cc1 9012485 BIJYHQPTGHNBOG-DEOSSOPVSA-N 456.505 6.239 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2-c2ccccc2)cc1 9027440 LNSXJILTTCTVIF-UHFFFAOYSA-N 478.568 6.241 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)Nc1cccc(C(F)(F)F)c1 9059355 CUWMDJLBVKUAQJ-UHFFFAOYSA-N 474.552 6.124 0 40 JKAB Nc1c(C(=O)Nc2nccs2)sc2nc3c(c(-c4ccccc4Cl)c12)CCCCC3 9111546 QBFBXOUSMCQQQA-UHFFFAOYSA-N 455.008 6.177 0 40 JKAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1cccnc1 9119462 IFEDYUODNWOVMC-JXFKEZNVSA-N 456.015 5.153 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccccc1Oc1ccccc1 9124848 KQEWCLYVTKFFPK-UHFFFAOYSA-N 451.478 5.505 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(F)c4)cc3n2)cc1 9190531 FJXRHZKDMKIRFD-UHFFFAOYSA-N 461.566 5.337 0 40 JKAB Cc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1C 9192547 PVPBOBJVZGXYHO-UHFFFAOYSA-N 456.571 5.222 0 40 JKAB CC(C)OC(=O)c1ccc(NC(=O)CSc2nnc(C(c3ccccc3)c3ccccc3)o2)cc1 9200142 ONJCPDVPRDYGDW-UHFFFAOYSA-N 487.581 5.546 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)c1 9210001 RTTGWWHDMNYTGU-SANMLTNESA-N 478.552 6.127 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC 9216113 LUVPGWMGWQAHAV-SVEHJYQDSA-N 472.585 6.515 0 40 JKAB COc1cc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)ccc1OC(F)F 9253603 NQHCTYKSAUOVIX-UHFFFAOYSA-N 474.891 5.175 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Br)cc2)N(c2ccccc2)C3=O)cc1 9272198 QYCQBTLJNZCRDI-HSZRJFAPSA-N 460.331 5.598 0 40 JKAB Brc1cc(Br)c2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@H](c1ccccc1)O2 9300524 LQGHWRQWKKJQQD-PXNSSMCTSA-N 490.220 6.515 0 40 JKAB CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3F)=NN12 9307086 FPWNSWGKKMQRKC-OAQYLSRUSA-N 458.375 5.334 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3Oc3ccccc3)cc2)C1 9367580 IHKALJDZYHJEOU-PMACEKPBSA-N 464.587 5.398 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)n2)c(C)c1 9368032 GMFSUBDGNXVYRE-UHFFFAOYSA-N 499.702 5.982 0 40 JKAB Cc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cc(Br)cc23)cc1C 9371778 YJWVVWNKHPJJDN-UHFFFAOYSA-N 479.805 7.495 0 40 JKAB O=C(CSc1cn(Cc2ccc(Br)cc2)c2ccccc12)Nc1ccc2c(c1)OCO2 9391720 SNRBAXJBUGGMHC-UHFFFAOYSA-N 495.398 5.912 0 40 JKAB CCCCCOC(=O)CSc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CCC3 9424364 WHLOROAZZWDCNT-UHFFFAOYSA-N 489.732 6.474 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N[C@@H](c1ccc2c(c1)OCCCO2)C(C)C 9466024 UZDAKOMUYZDXNH-JOCHJYFZSA-N 457.933 5.262 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1 9509971 HCCCGWRIXJQANI-IBGZPJMESA-N 487.503 5.263 0 40 JKAB CCc1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccc(OC)c4)nc3C)nn2)cc1 9577980 VTHFZDYQIYVFQZ-UHFFFAOYSA-N 476.627 5.877 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc(NCc3ccccc3)s2)c2ccccc2)c1 9591172 PZXJUTPLDYHUTE-JOCHJYFZSA-N 474.611 5.825 0 40 JKAB C[C@@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21 9614462 DZUOPVNLBQYDKT-OWJWWREXSA-N 484.777 5.356 0 40 JKAB CC(C)(C)c1ccc(-c2cc(=O)c3cc(NC(=O)c4ccccc4Br)ccc3o2)cc1 9660274 JVQSFYSJHVXTPF-UHFFFAOYSA-N 476.370 6.772 0 40 JKAB biogenic CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OC)c(COc2ccc(Cl)cc2Cl)c1 9678692 VCMNLZIXOMYPAH-DEOSSOPVSA-N 471.384 6.558 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1C 9763795 VMXJFCSRZPKCPH-UHFFFAOYSA-N 480.996 5.998 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1cccc(Cl)c1Cl 9892158 NKKJJCQINKFBQA-UHFFFAOYSA-N 492.387 7.082 0 40 JKAB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1 9912832 NOABTHWXIFJNSG-UHFFFAOYSA-N 454.617 5.190 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4ccc(Br)o4)ccc3o2)cc(OC)c1OC 10120222 MYXSWPYTXKHKRY-UHFFFAOYSA-N 473.279 5.128 0 40 JKAB CC1CCC(NC(=O)CCCCCn2c(=S)[nH]c3ccc(Br)cc3c2=O)CC1 10274473 VSTDQAZVEMDMID-UHFFFAOYSA-N 466.445 5.077 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 12033742 WZTBKILXDDWOBS-UHFFFAOYSA-N 491.396 5.152 0 40 JKAB Cc1ccc(C)c(NC2=C(c3nc4ccccc4s3)C(=N)[C@@H](C(=O)c3ccc(Cl)s3)S2)c1 12311812 XGXYDXGATOBFJQ-QFIPXVFZSA-N 496.082 7.427 0 40 JKAB CC(C)(C)c1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(c3ccccc3)N(Cc3ccccc3)C2=O)cc1 12401052 FHSGTMFNUKSECZ-HHHXNRCGSA-N 493.529 5.462 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)c1cc(F)ccc1F 12546490 VUONWABGLJNORG-UHFFFAOYSA-N 454.929 6.754 0 40 JKAB COc1ccc2c(c1)c(CC(=O)N(Cc1ccncc1)C1CC1)c(C)n2C(=O)c1ccc(Cl)cc1 12563038 QXKUTAXVPCBDID-UHFFFAOYSA-N 487.987 5.429 0 40 JKAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)nnc1-c1ccc(OC)cc1 12609098 QDZKXVGQYBSINZ-SFHVURJKSA-N 465.623 5.083 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCc2nc3ccccc3s2)cc1 12929887 YRKDILCIEPJMEJ-XMMPIXPASA-N 498.608 5.079 0 40 JKAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cnc2ccccc2c1C(F)(F)F 12972112 WHDGUHBIAMETCG-UHFFFAOYSA-N 497.926 5.334 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 13070505 LUWDASRSNVTTDM-UHFFFAOYSA-N 472.610 7.006 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2Cl)c1 13497743 MRRSXLVRVLNGSI-AREMUKBSSA-N 495.044 5.980 0 40 JKAB Cc1nn2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c3c(nc2c1-c1ccccc1)CCC3 13540815 JAEMGWQLGMOCTJ-UHFFFAOYSA-N 499.662 6.105 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)c1c(ncn3nc(COc4ccccc4)nc13)O2 13540971 HUDSHYKZXPJRDT-HSZRJFAPSA-N 476.496 5.076 0 40 JKAB COc1cccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(F)cc2)c1OCc1ccccc1F 13682189 AWIGAIMFDGLEGS-OAQYLSRUSA-N 475.495 6.170 0 40 JKAB CCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 14084583 QXORTCNEFVYTFY-NSHDSACASA-N 471.888 5.927 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N(C)Cc3ccccc3Cl)CC2)c2ccccc12 15589891 YWXDOTPWEAVVBM-UHFFFAOYSA-N 450.966 5.013 0 40 JKAB COC(=O)c1ccc(COC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1 16194181 NVXPAWROSNOPRC-UHFFFAOYSA-N 476.326 5.808 0 40 JKAB Cc1ccc(SCc2nn(CC(=O)Nc3c(C)cccc3C)c(=S)n2-c2cccc(C)c2)cc1 16769506 RAMAXCJJYKHAOU-UHFFFAOYSA-N 488.682 6.568 0 40 JKAB Cc1cc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)ccc1Cl 16903512 PEPUHDYCHVSMDG-WIYYLYMNSA-N 493.966 5.098 0 40 JKAB CCCCCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 18246840 XVZTXXSRWHBBCS-LEABRGHYSA-N 465.549 5.430 0 40 JKAB COc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)n1 18766871 RFRSQDFFQCOACL-UHFFFAOYSA-N 476.949 5.334 0 40 JKAB CCN(CC)CCC(=O)N1N=C(c2ccccc2)C[C@H]1C1=N[C@H](c2ccccc2)N=C1c1ccccc1 19074354 ZRYNZQCKUBKUOJ-JTSJOTPCSA-N 491.639 5.366 0 40 JKAB O=C(CSCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 20040782 ONBALTIFUKQEQV-UHFFFAOYSA-N 498.523 5.517 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 20108834 YETLFRKYJXFWCR-AREMUKBSSA-N 480.630 5.346 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C(C)C)cc2)cc1 20326892 BBGRZYYXEPUKJZ-LJQANCHMSA-N 482.602 5.416 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20484674 SBDWHAQHWXQLQE-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB O=S(=O)(c1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1)N1CCCc2ccccc21 20533679 JLSMIKLOKNFEBY-UHFFFAOYSA-N 492.453 5.944 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(O[C@H](C)CC)c2)CC1 21578187 VQSAELBIGYAZHL-GOSISDBHSA-N 458.002 5.218 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 21580660 ZIBIKSDLDJKSGU-UHFFFAOYSA-N 478.335 7.058 0 40 JKAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)cc2)c1 22131467 RETRUVHXITWMBR-UHFFFAOYSA-N 498.564 5.341 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)N3CCC(Cc4ccccc4)CC3)c12 22530824 HIIPVTKDIXJMCF-UHFFFAOYSA-N 450.586 5.701 0 40 JKAB Cc1c(-c2ccc(Cl)c(Cl)c2)nn(Cc2ccccc2)c1-c1ccc(Cl)c(Cl)c1 22569659 UBKXERFPUPHNNG-UHFFFAOYSA-N 462.207 8.187 0 40 JKAB CC(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)CC1 22572959 LCAGZUNPLJCVES-ZRDIBKRKSA-N 463.965 5.229 0 40 JKAB Cc1c(-c2ccc(Br)cc2)nn(Cc2ccccc2)c1-c1ccc(Br)cc1 22739124 NCDYMKJNBBTZER-UHFFFAOYSA-N 482.219 7.099 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)NC[C@@H](c1ccsc1)N1CCc2ccccc2C1 22766111 MBUNXBBRWSEMOM-NRFANRHFSA-N 461.414 5.350 0 40 JKAB COc1ccccc1CN(Cc1cccs1)C(=O)CCc1ncc(-c2ccccc2F)o1 24957362 CPTBNTRDFXMGFL-UHFFFAOYSA-N 450.535 5.712 0 40 JKAB COc1ccc(N[C@@H](c2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)c(OC)c1 26770823 BKAJQFFOWNHUOP-SANMLTNESA-N 472.610 6.836 0 40 JKAB CCCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)cc1 27563963 UZOAXIBWUNEKGO-UHFFFAOYSA-N 499.563 5.901 0 40 JKAB O=C(c1ccccc1)N(Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 27740647 CHTIAAXQRTZFLG-QGZVFWFLSA-N 464.370 5.083 0 40 JKAB CCCCOc1ccc(-c2csc(NC(=O)c3ccccc3I)n2)cc1 28048141 RTBZJPIMDYLPJY-UHFFFAOYSA-N 478.355 5.846 0 40 JKAB COc1cc(C(=O)Nc2ccc(SCc3cccnc3)cc2)ccc1OCc1c(C)noc1C 29357538 ICUSPEJQNPEGJJ-UHFFFAOYSA-N 475.570 5.819 0 40 JKAB COc1cccc(CN(C(=O)CSCc2c(C)noc2C)C23CC4CC(CC(C4)C2)C3)c1 32721580 GHWSNEZUAYZYRP-UHFFFAOYSA-N 454.636 5.531 0 40 JKAB O=C(Nc1ccccc1Br)c1oc2ccc(F)cc2c1-c1cnn(-c2ccccc2)c1 32934966 KAJOICDHFQMLBF-UHFFFAOYSA-N 476.305 6.439 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)cn(C)c3c(=O)n2CCC(C)C)c(C)c1 33114525 XQTXWXGAGNZZBN-UHFFFAOYSA-N 488.657 5.796 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1cc(O)nc(SCC(=O)Nc2cccc(Cl)c2C)n1 33170093 HQKMDSNTOPIONW-UHFFFAOYSA-N 483.018 5.974 0 40 JKAB COc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)cc1 35400108 HMVPWOHNEUNTAL-UHFFFAOYSA-N 486.959 5.009 0 40 JKAB COc1ccc(-c2csc(-c3cc(NC(=O)c4ccccc4Cl)n(C)n3)n2)cc1OC 35683116 COEACOVYGUEXNG-UHFFFAOYSA-N 454.939 5.134 0 40 JKAB O=C(NCc1cccc(CN2CCCCC2)c1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 38831358 NBQNHWBNFNREKH-UHFFFAOYSA-N 474.476 5.508 0 40 JKAB Cc1ccc(OCCn2cc(/C=C3/C(=O)N(C)C(=S)N3C)c3cc(Br)ccc32)cc1C 39556511 GJYOVXALQAHTCQ-UUYOSTAYSA-N 498.446 5.129 0 40 JKAB CCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(OC)cc45)ccc32)c1-c1ccccc1 40387909 WFZMFVJFIXCVMI-UHFFFAOYSA-N 463.541 5.006 0 40 JKAB O=C(Nc1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1)c1ccccc1Cl 59461295 APCKPNZGYDUEOW-UHFFFAOYSA-N 479.841 7.801 0 40 JKAB O=C(Cc1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Oc1ccccc1Cc1ccccc1 59497672 SPYCYZMVWJEETG-UHFFFAOYSA-N 479.473 7.409 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccsc3)=NN2S(C)(=O)=O)cc1 69374896 UNCBXECCLFCEDH-QHCPKHFHSA-N 462.600 5.020 0 40 JKAB CCCCN(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72214987 UTYZCVBLBSBGPR-QFIPXVFZSA-N 473.639 5.457 0 40 JKAB O=C(COC(=O)/C(=C\c1ccc(Cl)cc1)c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1 95982262 DOEUUHMVVXIONG-DIBXZPPDSA-N 499.969 6.469 0 40 JKAB C[C@@H](CC(=O)[C@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 98214467 LLEVBDQGRCWBIO-SBRRLATOSA-N 454.695 6.933 0 40 JKAB biogenic O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1c(F)c(F)c(F)c(F)c1F 101003510 RKKPOMVVWXFLBL-XAMWDVODSA-N 493.431 5.806 0 40 JKAB CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 101137395 WYSNQLAPGDPWBR-QKDODKLFSA-N 486.568 5.234 0 40 JKAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102728033 UQKHXXIFTXJVDW-YPAWHYETSA-N 453.325 5.353 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 102754472 JVAPSYWNJQZRSO-XPWALMASSA-N 483.351 5.443 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(-c4nc5ccccc5o4)c(O)c3)o2)cc1C 107561159 ZNYXJZVUJBVSHR-UHFFFAOYSA-N 483.549 6.204 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 223029798 FTCUJRHNPYLCRT-DLBZAZTESA-N 467.462 5.559 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 223241303 LEEKTAWQRGFSLC-GOSISDBHSA-N 459.826 5.292 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 223422013 NASAWVJKMRPCQV-RBJSKKJNSA-N 472.629 5.237 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)ccc1Cl 223473032 RYPCVTFBDVKTJL-DNQXCXABSA-N 460.006 5.402 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCc1ccc(OCC)c(OCC)c1 223599257 KFDIHDVNHFPEDO-XMMPIXPASA-N 468.638 5.140 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223955233 DQYUEGNAVHPBFE-IBGZPJMESA-N 483.439 6.069 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 223965309 AHGRFEPNEAPBRC-AMGIVPHBSA-N 490.669 5.342 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Cl 223989624 KVRDJZBWXXRQMG-OAQYLSRUSA-N 481.420 5.105 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(C)cc1 224183797 BJFAZVPSNIXERG-AREMUKBSSA-N 450.623 5.329 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2OC)cc1 224266625 KJUUYXJVLCEPSY-UHFFFAOYSA-N 465.855 6.207 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1C 224378387 FBFNWJOULWEHQM-NSOVKSMOSA-N 466.654 6.790 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224388409 GUWUHKGRQBVJDW-GOSISDBHSA-N 481.489 5.725 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224473439 ZFKLWPXJHKZMCQ-BJKOFHAPSA-N 460.990 5.711 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)ccc1Cl 224475044 QPAWIBYNAGBFPJ-BJKOFHAPSA-N 479.436 6.665 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1c1ccc(Cl)cc1 224475397 GMBBZXWNZSXDSX-SVBPBHIXSA-N 481.024 6.856 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccccc1C(C)(C)C 224510110 RNZPZWIWGZIPLC-UHFFFAOYSA-N 482.418 6.977 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccccc1C(C)(C)C 224514332 KWESCXYNXZAMEM-UHFFFAOYSA-N 490.619 6.063 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2)cc1COc1ccc(-c2ccccc2)cc1 224554055 QNBJZFNRPYWTIC-UHFFFAOYSA-N 457.957 7.237 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1cccc(OC)c1 224588327 CHTAPQONABXDRS-UHFFFAOYSA-N 480.775 6.885 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(C)cc1 224591036 BUNVOONBPVPMMG-AREMUKBSSA-N 466.622 5.029 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Br)cc1 224615908 JBQCBKZNUYSZNA-MRXNPFEDSA-N 497.886 5.278 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 224699986 WRDQJDDEBWTHMQ-QFIPXVFZSA-N 465.034 5.292 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224781193 NAOHQZKYOALMIB-HXUWFJFHSA-N 471.041 5.708 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 224873723 FGDADUURVNZEOJ-VWLOTQADSA-N 483.439 5.701 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 225064706 DNFGYTFPNLPQRN-VWLOTQADSA-N 470.654 5.624 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2ccccc2F)cc1 225093977 AZSYFOWNEVFHGN-JCMHNJIXSA-N 454.592 5.016 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 225159871 FKEZNFWLJFXQCQ-XMMPIXPASA-N 473.082 5.830 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 225188016 KOURWIGJXWVWKE-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 225309835 GVDDGWWYONYGRM-CABCVRRESA-N 471.812 5.358 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(CC)cc1 225334757 YVLSCWDOJHLGRK-GDLZYMKVSA-N 486.656 5.493 0 40 JKAB COc1ccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)c2cccnc12 225347387 QAOWLRBVVQQLRL-UHFFFAOYSA-N 452.432 5.770 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1C1CCCC1 225527152 BBURETLJPHQXOR-RRPNLBNLSA-N 487.673 5.616 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 225610749 KHUGFCTVNBWFPU-IBVKSMDESA-N 465.037 6.148 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1F 225616517 GAORZBHJNNPZFT-RRPNLBNLSA-N 499.615 5.321 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225632801 RSNUQWNEUPPXQQ-SFHVURJKSA-N 481.489 5.785 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)c1 225657140 ANQCKGQDIGDUTE-RRPNLBNLSA-N 481.625 5.182 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225660602 FQABOAGHLKWXOS-DWACAAAGSA-N 474.620 6.070 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1)c1ccc(OC)c(C)c1 225742351 PFJPORVECORGEG-XMMPIXPASA-N 480.630 5.611 0 40 JKAB C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225972407 BYZGJEKUFGFTPN-KRWDZBQOSA-N 477.600 5.673 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(Br)cc2C)C2CCCCC2)cc1 226061214 REOHAOGTCDRDLS-UHFFFAOYSA-N 493.467 5.336 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccc(Oc3ccccc3)cc2)cc1 251270443 KZYARRDIEDCUIW-BCQCSXDESA-N 490.625 5.287 0 40 JKAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2cccc(Cl)c2)C1)N1CCCCC1 257208118 BKVRTZNKSPHASI-AREMUKBSSA-N 454.998 5.044 0 40 JKAB Cc1nc(-c2ccccn2)sc1C(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2 257242523 ICXVQYNTSOEOEG-UROAJPKYSA-N 472.658 5.260 0 40 JKAB CC(C)c1ccccc1OCCNc1ncc(C(=O)O)c(COc2ccc3c(c2)CCCC3)n1 257258811 KVQOKSJSNLXCGE-UHFFFAOYSA-N 461.562 5.247 0 40 JKAB O=C(O)CCN(CCc1cccc(Cl)c1)C(=O)c1cccc(OCc2cccc(F)c2)c1 257322639 WGUHOMOVUWYEIN-UHFFFAOYSA-N 455.913 5.218 0 40 JKAB CC[C@H](C)CN1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 257339664 ZCRJZLPXGVRKQE-DWACAAAGSA-N 471.085 6.204 0 40 JKAB COc1cc(C(=O)Nc2cccc(O)c2)cc(I)c1OCc1ccc(C)cc1 408554651 SOGSHDCNRPKNTA-UHFFFAOYSA-N 489.309 5.145 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(Br)c(Cl)c3)cc2)c1 408556194 IFSPXWORFBIIKW-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB Cc1ccc(-c2nc(NC(=O)CSc3nnc(Cc4cccc5ccccc45)n3C)sc2C)cc1 408560198 DGZGUKDSIVWHFJ-UHFFFAOYSA-N 499.665 6.030 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)cc2)cc1 408562647 DUMLMCNRHFZBCO-UHFFFAOYSA-N 467.594 5.865 0 40 JKAB CCc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3Cl)cc3cc(Cl)ccc32)cc1 408576406 GYRDWRHXDBZERZ-UHFFFAOYSA-N 495.366 5.472 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1Cl 408589812 FQFMPIBTMQVLNS-SECBINFHSA-N 486.204 5.004 0 40 JKAB CC(C)CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cc(Cl)ccc21 408611369 VZSGCGLFHLVJBM-UHFFFAOYSA-N 495.794 5.086 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)Sc1nc2ccccc2[nH]1 408634550 RKFIUFSTJQPMLM-MTJSOVHGSA-N 471.365 6.667 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(C)c2)cc1 408674552 AIULTIYXIYMTGV-UHFFFAOYSA-N 488.993 5.174 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)c3)C(=O)[C@@H]2C1 408676409 DASRBJHYGQSQGR-JWQCQUIFSA-N 452.510 5.577 0 40 JKAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(Oc4cc(C)ccc4C(C)C)cc3)ccc21 408687971 VJYXYYROHIAEMK-UHFFFAOYSA-N 464.587 5.621 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2ccc(Cl)cc2)cc1 408699145 RLZMFHHPMCURGV-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]12 408719808 FSAIQQNFQBISFD-VTVDOTNSSA-N 489.615 6.409 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4cccc(C)c4)c(OC)c3)S2)cc1 408789210 KPOWKUQIFSJDEO-LKWZWFHSSA-N 495.044 6.398 0 40 JKAB COc1cc(OC)c(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 408884504 UHQIQMYXANPHLV-IUXPMGMMSA-N 468.756 5.356 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 408921984 NHSDSVYYUJORAG-UHFFFAOYSA-N 464.974 5.712 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCc2ccc(Cl)cc2)=N[C@H]1c1ccccc1 408986394 CCAWTNZIZCHZHB-QHCPKHFHSA-N 463.002 6.248 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)C1=O 409016353 TZOBRUWMSWAYMC-HIPSJFSSSA-N 450.387 6.716 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4cccc(F)c4)c(Cl)c3)C2=O)cc1 409052459 SWPKSHVUJOEAOP-QRVIBDJDSA-N 467.949 6.603 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409101372 BLUWCOVWHGNIPY-MDBUFAAASA-N 493.940 5.055 0 40 JKAB CCc1ccc(-n2c(SCc3ccc4ccccc4c3)nnc2-c2ccc(Cl)cc2)cc1 409108729 XMQQUUCOTHAFSB-UHFFFAOYSA-N 456.014 7.596 0 40 JKAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)C(C)C)cc1 409161989 YDMQVLMXHOEHJR-DEOSSOPVSA-N 487.629 5.135 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3)C2=O)cc1Cl 409178643 NKCSJKWPXHPQGO-YDZHTSKRSA-N 492.984 5.902 0 40 JKAB CCOc1c(I)cc(CNc2ccc(Br)cc2)cc1OC 409206642 ZDOOZJOPJZWTNZ-UHFFFAOYSA-N 462.125 5.073 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409359621 KMRIRMKBFNBMDY-UHFFFAOYSA-N 495.501 6.386 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccccc2O)n1-c1ccc(C)cc1C)c1ccccc1 409412697 YMZSABHVEBKRKL-UHFFFAOYSA-N 458.587 5.402 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(-c2ccc(-c3noc(C(F)(F)F)n3)cc2)n1 585268025 UOEQWNXQYBBJNK-QGZVFWFLSA-N 461.444 5.284 0 40 JKAB O=C(CN1CCCCCCOc2ccccc2Oc2ncccc2C1)NCCc1ccc(Cl)cc1 643576715 ZJZDSSXTWOVXCP-UHFFFAOYSA-N 494.035 5.641 0 40 JKAB O=C(NCc1ccccc1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 827049 JNMCSXPXRRNIRS-UHFFFAOYSA-N 481.297 5.169 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CCCC4)cc1 1332744 ADMVCNWFUCTDAD-UHFFFAOYSA-N 452.605 5.137 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1 1336101 VOSCZDDPEOXYMT-XMMPIXPASA-N 452.576 5.116 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccccn2)cc1C 1336202 YSWXLHUZUIMWBT-SANMLTNESA-N 461.631 5.526 0 40 JKAB COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3)[C@H]2c2cccc(Cl)c2Cl)cc1OC 1421957 GUSOWVOBVURMTM-DNQXCXABSA-N 472.368 5.584 0 40 JKAB CC(C)c1ccc(-c2nc(C(=O)NCCc3cccc(F)c3)cc3c2[nH]c2ccccc23)cc1 2117164 NBAVZINXGKCVLX-UHFFFAOYSA-N 451.545 6.618 0 40 JKAB biogenic CCOc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1 2212953 ZBYHLMAYJNIHAH-UHFFFAOYSA-N 499.423 6.371 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 2232223 KHTKENARQRSNTK-QFIPXVFZSA-N 454.507 5.470 0 40 JKAB Cc1nn2c(SCC(=O)c3ccc4c5c(cccc35)CC4)cc(C(C)(C)C)nc2c1-c1ccccc1 2238766 GGXBTOKRKJMIMH-UHFFFAOYSA-N 491.660 7.229 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCc5ccccc5Cl)nnc4c23)CO1 2240250 MTZNPFJNMPPRKZ-OAQYLSRUSA-N 477.080 6.248 0 40 JKAB COc1ccc(-n2c(SCc3cccc(C)c3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 2247935 KKAAGAMPXQIHLN-UHFFFAOYSA-N 494.660 6.877 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)cc2)N2NC(SC)=NC2=N3)cc1 2251846 YGLDGQVXRVCMMX-DQEYMECFSA-N 484.581 5.199 0 40 JKAB COc1cc2c(-c3ccccc3)c(CCC(C)=O)n(S(=O)(=O)c3ccc(C)cc3)c2cc1OC 2283774 KECQTBUQLTUKJW-UHFFFAOYSA-N 477.582 5.393 0 40 JKAB Cc1ccc(CN2CCN(c3c4c(nc5c(-c6ccccc6)c(C)nn35)CCCC4)CC2)c(C)c1 2327824 YBGBEOFHVGKLKL-UHFFFAOYSA-N 465.645 5.523 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2cccc(OC)c2)CCCC3)cc1 2348104 HKPSYQLZGGAULB-UHFFFAOYSA-N 491.591 6.681 0 40 JKAB Cc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 2405387 LLACLELJWTXHMH-QGZVFWFLSA-N 453.317 5.070 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1 2411974 OXAIZBKRCBLJRQ-UHFFFAOYSA-N 494.038 7.934 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4OC)nn32)cc1 2421886 JHYAANJLUSJRFW-XTLGIXFUSA-N 481.556 5.094 0 40 JKAB CCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)s1 2753615 VSMLHRXHJTYEBH-UHFFFAOYSA-N 472.610 6.763 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@H](C)CC(C)C[C@H]4C)cc3n2)cc1OC 2755730 ISORUJPEZBIVOA-HUUCEWRRSA-N 476.499 5.081 0 40 JKAB Fc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3ncnn32)cc1Br 2915976 AGMNYTBVVXNVSK-CVEARBPZSA-N 452.125 5.089 0 40 JKAB C[C@H](Sc1nnc(-c2cccc(Br)c2)n1-c1ccccc1)C(=O)c1ccccc1 3213684 HGSIJWIBTXHFQJ-INIZCTEOSA-N 464.388 6.060 0 40 JKAB O=C(c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)N1CCC(Cc2ccccc2)CC1 3218078 OUTAOWQWFKLYRV-UHFFFAOYSA-N 475.035 5.297 0 40 JKAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(I)cc1 3289382 PHBFUCRNXDPCMK-UHFFFAOYSA-N 487.318 5.278 0 40 JKAB CSc1nc2ccc(NC(=O)[C@H]3Cc4ccccc4CN3C(=O)c3ccccc3)cc2s1 3310902 QJFQLWWIUZXDNL-OAQYLSRUSA-N 459.596 5.224 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](Nc3ccc(Oc4ccc(Br)cc4)cc3)C2=O)c(C)c1 3324945 ZAFQLKXNMXAFPJ-NRFANRHFSA-N 465.347 5.602 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccc(Br)cc3)n(CC(C)C)c(=O)c2c1C 3325367 ZSGYDWXTOONMMG-UHFFFAOYSA-N 480.453 5.224 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1 3347544 JFWNCXZZTWDVJP-UHFFFAOYSA-N 450.538 6.108 0 40 JKAB COc1cccc(CN(C)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1OC 3384505 YDQRPYXWVLUJHG-JOCHJYFZSA-N 459.373 5.822 0 40 JKAB O=C(NCCOc1ccccc1)c1cc(-c2ccccc2)nc2ccc(I)cc12 3671112 KRKTXKIAHDGXQB-UHFFFAOYSA-N 494.332 5.315 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cccc(-n2cccc2)c1 4123136 MVLIEHDLNGIRNW-HHHXNRCGSA-N 456.929 5.138 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NCc1ccccn1 4762672 CPTSLTWJEZPNFQ-SNEDAIPCSA-N 459.634 5.010 0 40 JKAB C[C@@H]1C(=O)CC[C@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@@]2(C)[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C 5664341 WHWHDGKOSUKYOV-RVTFQHCCSA-N 456.711 7.522 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2c1 5949816 LMTVIBKNVPZSMM-GOSISDBHSA-N 485.653 7.433 0 40 JKAB CCC(C)(C)[C@H]1CCc2oc3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3c2C1 6023462 STBWAVKLQCMMBU-IBGZPJMESA-N 453.648 7.072 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccccc2OC)cc1 6193991 HHSGGXWJPVUKTL-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB COc1cc(/C=C/c2ccc3cccc(OCc4ccccc4)c3n2)cc(OC)c1OC(C)=O 8452974 CMNXKVPOXYSCFB-WYMLVPIESA-N 455.510 5.927 0 40 JKAB CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@@H](C)C[C@H]3[C@H]2c2cccs2)n1 8455414 XEKLZCIREFFVCS-MXTTVENKSA-N 471.051 6.362 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)[C@@H](Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 8615755 FBNPCQXAZFRQOI-SEYRHSLDSA-N 477.821 9.013 0 40 JKAB COc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)cc1 8752754 GWCIGLQQRXVONJ-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3c(C)cccc3C)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1 8756866 YJZLHSORLPVOHE-UHFFFAOYSA-N 490.650 6.371 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)cc1 8828187 ZXWNVOPURWBFJE-OAQYLSRUSA-N 482.584 5.007 0 40 JKAB Cc1cccc(C)c1N1C[C@H](c2nc3ccccc3n2CCCCOc2ccccc2)CC1=O 8828214 KGESGPCTDYAZQE-HSZRJFAPSA-N 453.586 6.033 0 40 JKAB COc1c(C(=O)NC(=S)Nc2nc3ccc(C)cc3s2)cc2ccccc2c1Br 8833213 VFVFRTRRVFINLZ-UHFFFAOYSA-N 486.416 5.656 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)ccc3O)oc2c1 8835174 QTHDQDYGXWUJRG-UHFFFAOYSA-N 475.570 5.670 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)sc2c1 8903782 QXBAAUDILZWQMX-UHFFFAOYSA-N 468.387 5.295 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(C)cc(C)c4)ccc3o2)cc1OC 8903979 OLFWMLFWXDSTKW-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB CCOc1ccc(Br)cc1[C@@H]1N=C(O)c2c(sc3c2CCN(C(C)C)C3)N1 8923464 RMDFHRZZBWJEMZ-GOSISDBHSA-N 450.402 5.105 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 8926563 NBSWHZFRMWMQOS-UHFFFAOYSA-N 497.787 6.308 0 40 JKAB O=C(NCCSCc1ccccc1Cl)C1CCN(Cc2c(F)cccc2Cl)CC1 9063669 NNLJTJLJYLJETC-UHFFFAOYSA-N 455.426 5.394 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccccc4)cc3O)ncnc2C(F)(F)F)cc1 9128997 HMDLWYIYKZMTNV-UHFFFAOYSA-N 452.432 6.123 0 40 JKAB biogenic CC1(C)C[C@](CCN2CCC(Cc3ccccc3)CC2)(c2cccc(C(F)(F)F)c2)CCO1 9133922 CICMBTCEZKLVBA-HHHXNRCGSA-N 459.596 6.877 0 40 JKAB CSc1nc2n(n1)[C@H](c1cccs1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccc(Cl)cc1 9187246 SBYSVNBFGREJBR-NHCUHLMSSA-N 499.448 6.928 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2c[nH]c3ccccc23)N1c1ccc(F)cc1 9293231 VFGOZDDSUUCMPP-XMMPIXPASA-N 462.912 5.862 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)(C)C)nnc2-c2ccccc2Cl)cc1 9307870 ZMBVUECSQCEOKH-UHFFFAOYSA-N 491.060 6.924 0 40 JKAB CN(Cc1ccc2ccccc2c1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 9337280 ZFJVAFWMXJQNOM-XMMPIXPASA-N 490.604 5.167 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(Cl)cccc3s2)cc1 9354773 ZHNLUYMMVBTACC-UHFFFAOYSA-N 457.964 5.311 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9396432 HBPWDCVKPCHIGH-SFHVURJKSA-N 483.613 5.083 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)Nc1ccc(OC(F)F)cc1 9440735 XYULKAVRBBGADX-UHFFFAOYSA-N 498.530 5.659 0 40 JKAB CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)ccc1OCc1ccccc1 9444241 AZZMHFJJVIYILH-AREMUKBSSA-N 488.609 5.201 0 40 JKAB CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1 9445824 FGEXSYMHSRKAES-UHFFFAOYSA-N 472.636 5.048 0 40 JKAB Brc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)cc1 9451996 BDVKJEYWEPTOMT-KRWDZBQOSA-N 469.408 5.660 0 40 JKAB CCOc1cc(CN[C@H](C)c2ccc(-n3ccnc3)cc2)ccc1OCCOc1ccc(F)cc1 9468300 IFQNEDRGEKAJOM-OAQYLSRUSA-N 475.564 5.719 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1oc2ccccc2c1NC(=O)C12CC3CC(CC(C3)C1)C2 9518459 BLMWAPKVIFXPGQ-UHFFFAOYSA-N 458.514 5.569 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)N2CCCc3ccccc32)nn1 9578187 BXYVPRXZYUEYSH-UHFFFAOYSA-N 476.602 5.786 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1ccc(N2CCOCC2)cc1)NC1CCCCCCC1 9583637 DQBFALGSOZTUET-UHFFFAOYSA-N 481.662 5.097 0 40 JKAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(-c2ccccc2O)on1 9597903 WWQFWAOKXVNDTQ-UHFFFAOYSA-N 457.317 5.468 0 40 JKAB Cc1nc2cc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)ccc2n1-c1ccccc1 9632194 AYALRAARFIJDTL-UHFFFAOYSA-N 453.420 5.148 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)Nc1cccc(Br)c1 9663620 NLLWQYPYBHSSRL-UHFFFAOYSA-N 480.796 6.098 0 40 JKAB CCCCCn1nc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c2ccccc2c1=O 9712148 JVRGSIFSHOEHLY-GOSISDBHSA-N 460.603 5.216 0 40 JKAB Cc1nnc(SCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)n1-c1ccccc1 9729763 JMSSAEQKKKOLIK-UHFFFAOYSA-N 452.967 5.240 0 40 JKAB CCNC(=S)c1c(-c2ccc(OC)cc2)c2c3n(c(COc4ccc(OC)cc4)nn13)CCCC2 9737657 WRPBITOJGGGSFV-UHFFFAOYSA-N 490.629 5.020 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)n1Cc1ccccc1 9792047 NEZPFNNHWAMXRN-UHFFFAOYSA-N 474.630 5.814 0 40 JKAB O=C(O)c1cc(NCc2cc(Cl)ccc2OCc2ccc(Cl)cc2)ccc1N1CCOCC1 9891865 XQZNQXKPVCNCFI-UHFFFAOYSA-N 487.383 5.719 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCSCc3ccccc3C)ccc2C)cc1 10328219 YUQDVWWYTXOKQE-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB Cc1cc(Br)c(NC(=O)CN2CCC[C@H]2c2ccccc2)c(Br)c1 10339678 GDUCHAFBRJATNH-KRWDZBQOSA-N 452.190 5.296 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccc(Br)cc2)o1 10475650 CQPGMDULLVKOAU-UHFFFAOYSA-N 452.761 5.116 0 40 JKAB O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)Nc1nc(-c2ccc3c(c2)CCC3)cs1 10552175 HHFXKOKMUXOEBC-UHFFFAOYSA-N 468.007 5.512 0 40 JKAB C[C@@H](Sc1nccn1-c1cccc(Cl)c1)C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F 10877596 QTYBYRUOXXTSBQ-CQSZACIVSA-N 496.942 5.122 0 40 JKAB Cc1cc(N2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2cccc(OC(C)C)c2)no1 11614350 BESMGKGGTNMSSO-QFIPXVFZSA-N 464.905 5.588 0 40 JKAB CCc1c(C)nc(-n2nc(-c3cccs3)cc2NC(=O)C(c2ccccc2)c2ccccc2)[nH]c1=O 11855148 KXGYGZGNCCYTIW-UHFFFAOYSA-N 495.608 5.326 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 12195896 LUWKGAYHCNYDLQ-BKMJKUGQSA-N 464.949 5.998 0 40 JKAB COc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)c3cccc(C)c3OC)c1)O[C@H]1CCCC[C@H]21 12462962 ZVCZEKJNLGZTLU-PLIGCNLOSA-N 487.596 6.419 0 40 JKAB CSCC[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C)c1nc2ccccc2[nH]1 12546379 ZRVALLKHNGXRNT-GOTSBHOMSA-N 480.678 5.225 0 40 JKAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1 12633445 BHSIBVQUMVXZPC-UHFFFAOYSA-N 486.597 5.112 0 40 JKAB Cc1c(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)c3ccccc23)c(=O)n(-c2ccccc2)n1C 12772399 HHSMYJRCTXANBC-IBGZPJMESA-N 495.608 5.214 0 40 JKAB CCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)nc2ccccc2c1=O 12789363 OTXPJOKMUUMXNZ-LBPRGKRZSA-N 469.916 5.598 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 12877124 PAOXTUANHVXVSN-OALUTQOASA-N 497.686 5.268 0 40 JKAB COc1cccc(CN(C)C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2OC)c1 12992597 KENCWMBSJCJHFC-WUKNDPDISA-N 467.569 5.287 0 40 JKAB CCn1c2ccccc2c2cc([C@H](C(=O)NC3CCCC3)N(C(=O)c3ccco3)C3CCCC3)ccc21 13025652 BHYDXBCVIYOFNI-GDLZYMKVSA-N 497.639 6.592 0 40 JKAB CCc1nc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)c2c(C)c(C)sc2n1 13027905 KNVDLETVRUJHMO-UHFFFAOYSA-N 498.098 7.446 0 40 JKAB Clc1cc(Cl)cc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)c1 13039543 HMTFSFPFLYPZRZ-UHFFFAOYSA-N 478.426 6.351 0 40 JKAB COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CSc1ccc(-c2ccc(F)cc2)nn1 13086618 VGIQMAUUHPLVOX-INIZCTEOSA-N 451.567 5.702 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc2)c1 13141278 CTXXGZQESSVBKY-UHFFFAOYSA-N 472.566 5.865 0 40 JKAB CCOC(=O)CCC(=O)Nc1cc2nc(C)n(Cc3ccc(-c4ccc(C(C)=O)cc4)cc3)c2nc1C 13500060 VBPCWAVKOBAIAP-UHFFFAOYSA-N 498.583 5.248 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)c3ccc(Cl)cc3)cnc2n1Cc1ccc(Cl)cc1 13509795 LVQXOFBHRWPPPY-UHFFFAOYSA-N 467.400 6.690 0 40 JKAB C[C@@H]1CCCCN1C(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2sc3c(c12)CCCC3 13510560 CAPGIAVVTXUNGD-LREROPASSA-N 495.758 6.531 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OCc3ccc(Cl)cc3)cc2)no1 13555173 YSVNQJNZTQPZBL-RUZDIDTESA-N 498.922 6.072 0 40 JKAB O=C(COc1ccc(Cl)cc1Br)Nc1ccccc1C(=O)NCc1ccccc1 13683775 YYGNNLTVDJTSOR-UHFFFAOYSA-N 473.754 5.050 0 40 JKAB CC(=O)N[C@@H](C)C(=O)N(c1ccc(C)cc1)C1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1 13894383 KJIFQQCXYHSCRC-QHCPKHFHSA-N 497.639 5.071 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1 14274460 VLWQKLSCHLNURG-UHFFFAOYSA-N 489.553 5.138 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3n2)cc1 14278467 YRLQUZXNYYSVIF-UHFFFAOYSA-N 474.561 5.350 0 40 JKAB NS(=O)(=O)c1ccc(N=P(Cc2ccccc2)(Cc2ccccc2)Nc2nccs2)cc1 15906240 ZLZDCHRHKBIBLO-UHFFFAOYSA-N 482.571 6.051 0 40 JKAB CSCC[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(Cl)cc2Cl)o1 16001475 WHDIZSBWJBJVPE-CQSZACIVSA-N 464.440 5.988 0 40 JKAB O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCC12CC3CC(CC(C3)C1)C2 16137584 HVGIJKXJKAWGSG-UHFFFAOYSA-N 452.161 6.372 0 40 JKAB O=C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1 16493014 AHZMONCBTMPAIC-UHFFFAOYSA-N 470.637 8.262 0 40 JKAB Cc1ccc(NC(=O)Cn2nc(CNc3ccc(Cl)c(Cl)c3)n(-c3ccccc3)c2=S)cc1 16769434 YBTALUBCQRPAIU-UHFFFAOYSA-N 498.439 6.269 0 40 JKAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c(C(=O)c2ccccc2)c1 16837242 DZCIOVBOJBGOJS-UHFFFAOYSA-N 496.588 5.230 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846213 NCTLCQDHRUQFMM-UHFFFAOYSA-N 465.600 5.193 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(C)c(C)c3)CC2=O)c1 16902467 VRFABFLUPWFRSS-NRFANRHFSA-N 455.558 5.261 0 40 JKAB COc1ccccc1NC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1ccco1 16977217 SDPAPKXDCBFSFP-UHFFFAOYSA-N 453.995 6.173 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cc(Cl)cc(Cl)c1)c1cccs1 17209449 YCANSQHIJMRURU-UHFFFAOYSA-N 451.360 5.543 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(CN2CCc3ccccc3C2)cc1 20149697 KBTNNRFXVJTXHL-UHFFFAOYSA-N 485.480 6.215 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 20234459 FTZDTTAGJUWKQI-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 20463755 GEQAKVQGBSMXMJ-BQJUDKOJSA-N 469.368 5.124 0 40 JKAB Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1 22007988 ZHGLWMUJQVWWQO-UHFFFAOYSA-N 451.613 9.362 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C1CCCC1 22256657 HUBWXKGSGZNXAB-UHFFFAOYSA-N 482.389 5.186 0 40 JKAB C[C@H](NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 22535764 SQTVPNOTNMSNMI-INIZCTEOSA-N 495.403 5.201 0 40 JKAB CCc1cc2c3c(c1)[C@]1(SCC(=O)N1c1cccc(C(F)(F)F)c1)C(=O)N3C(C)(C)C=C2C 22708246 GUGKYDUVIJDKQG-DEOSSOPVSA-N 472.532 5.743 0 40 JKAB O=c1/c(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2nc(/C=C/c3ccccc3)nn12 27022489 LBUZDLKNFUSBHE-KRWXNTFSSA-N 466.349 5.436 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(C)cc2C)CC1=O 27789069 WOSHCGXVHDCVOW-FQEVSTJZSA-N 490.003 5.915 0 40 JKAB CCOC(=O)C1=C(O)c2c(sc(C)c2-c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)CC1 31719783 GMGDELRQOPOUIJ-UHFFFAOYSA-N 483.611 5.463 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccc(Br)c1 32116576 NFBCROZKBIPGNP-UHFFFAOYSA-N 488.135 5.978 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccc2ccccc2n1 32815401 KTRGPNNKTFVMCJ-AREMUKBSSA-N 458.521 5.441 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)cc1 33000547 HOUZDRCVMHSOHX-UHFFFAOYSA-N 481.574 5.492 0 40 JKAB CCOc1cc(-c2ccc(Cl)cc2)nc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc12 33278671 FYFSIVCPPBWJRD-UHFFFAOYSA-N 485.893 7.617 0 40 JKAB CN1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 33741424 SSLOORWMLFWPAL-DHZHZOJOSA-N 456.373 5.657 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 38757104 HFCGOMXNKBESSA-OAQYLSRUSA-N 495.453 6.304 0 40 JKAB CCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc2ccccc2c1 39986886 DJBVEQYBNDWTQX-UHFFFAOYSA-N 470.900 5.161 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](CC(C)C)c3ccccc3)cc2)cc1 44840142 YLFOAGAMWDHCJP-RUZDIDTESA-N 466.603 5.038 0 40 JKAB CC(=O)Nc1ccc(NC(=O)COc2ccccc2-c2nc(-c3ccccc3Cl)no2)cc1 46012350 BVEJPNAFGHXDGL-UHFFFAOYSA-N 462.893 5.033 0 40 JKAB O=S(=O)(c1ccc(F)cc1)N(Cc1csc(COc2ccccc2)n1)c1ccccc1 48304013 OJJLJIGWCHPVIM-UHFFFAOYSA-N 454.548 5.257 0 40 JKAB CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(NC(=O)[C@H](C)n2nc(C)cc2C)c(Cl)c1 48311307 FCJXNBNWXLJTTO-LPHOPBHVSA-N 483.012 5.884 0 40 JKAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2ccc(Cl)cc2)o1 57317025 VWYKBVYSQUMBRI-UHFFFAOYSA-N 456.723 6.553 0 40 JKAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1cccc(OCc2ccccc2)c1 57317040 BVWSUYHRWRRGDX-UHFFFAOYSA-N 462.343 6.218 0 40 JKAB Cc1c(NC(=O)[C@H](C)N[C@@H](c2ccc(C(C)(C)C)cc2)C(C)C)c(=O)n(-c2ccccc2)n1C 57503165 FWWQCXWXLHPWNX-YADARESESA-N 462.638 5.096 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2ccsc2c1=O 67217418 ORGKZINRIQQCAP-UHFFFAOYSA-N 477.945 5.418 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3ccc(OCc4ccccc4)cc3)no2)cn1-c1ccc(F)cc1 67245379 MGCBGNBFNKYWTC-UHFFFAOYSA-N 489.506 6.426 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc(C)c(C)c4)cc23)cc1OC 72336316 QMPANVWXMVPDNT-UHFFFAOYSA-N 480.568 5.627 0 40 JKAB CCOc1c(Cl)cc(C(=O)NCc2ccc(OCc3ccccc3F)c(OC)c2)cc1Cl 72427737 LLSDZBKTFOWYHT-UHFFFAOYSA-N 478.347 6.049 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1cccc(O)c1)CC(=O)O3 85874696 YMBWRXAYJBJLRR-WHRAXZTJSA-N 464.514 5.021 0 40 JKAB O=C(Nc1nnc(C(c2ccccc2)c2ccccc2)s1)c1ccccc1Br 95116298 RQRIRTGMXUINEU-UHFFFAOYSA-N 450.361 5.733 0 40 JKAB C[C@H](NC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cc2ccccc2o1 95989744 SQMAXVRYDWFGSQ-FQEVSTJZSA-N 489.566 5.295 0 40 JKAB CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3cccc(Cl)c3)[C@@]1(C)Oc1c(Cl)cc(Cl)cc12 100029558 QDOFBABMGLYSNC-FTRWYGJKSA-N 471.793 5.371 0 40 JKAB BrC1(Br)[C@H]2C[C@@]34CCCCC[C@@]3(C[C@@H]21)C4(Br)Br 105027309 CQFXRXUWFPKYOI-NAKRPEOUSA-N 491.887 5.949 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1Br 106712158 VPKTXYZXJZHAPH-MFOYZWKCSA-N 487.202 6.391 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc4oc(-c5ccc(C)c(C)c5)nc4c3)o2)cc1C 108220146 YLVVRDKYHGAPSN-UHFFFAOYSA-N 495.604 7.115 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2cccc(Cl)c2)cc1 113938321 ZVFGWQIFYNLPLK-UHFFFAOYSA-N 472.994 5.306 0 40 JKAB CCCC[C@H](CC)COc1cc(Br)c(OC[C@H](CC)CCCC)cc1Br 117897914 PKTYUNYXVKNWKX-HDICACEKSA-N 492.336 8.402 0 40 JKAB CCOC(=O)c1cn(Cc2ccccc2Br)c2cc(C(F)(F)F)c(F)cc2c1=O 199727688 WHDIYKVVQDXKCB-UHFFFAOYSA-N 472.232 5.147 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O 214806094 FHYWTHWGORQZRT-CIAFOILYSA-N 458.366 6.782 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 222591390 PAQSBXDKJYZDDP-HSZRJFAPSA-N 459.030 5.348 0 40 JKAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2cccc3cccc1c23)[C@H](C)C(=O)NC(C)(C)C 222704889 PCMRXANTYVCZBN-OAQYLSRUSA-N 485.628 5.221 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1)S(C)(=O)=O 222990907 AYUUVERRNWPFAF-QFIPXVFZSA-N 490.669 5.639 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)N[C@@H](C)CC)cc1 223189679 VGBSINZKBLUHMC-OALUTQOASA-N 473.455 5.276 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)c(C)c1 223404218 PGLLWPUWNXWYGX-ABYGYWHVSA-N 486.656 5.545 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 223439529 XZFNLWANUXTZNC-UIOOFZCWSA-N 490.028 6.485 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223444222 LISBVBNTRDQQRB-NSOVKSMOSA-N 482.653 5.979 0 40 JKAB O=C(NCCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223504289 GUAUGKRRIGRITO-PMERELPUSA-N 496.582 5.334 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c1 223889745 LAUHAGWSPMRFAW-FTJBHMTQSA-N 453.615 5.424 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cccc(Cl)c1 223890105 NGWAVEMJTLJSGJ-MRXNPFEDSA-N 497.886 5.279 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1C 223908797 DITYEZSJHLGJRX-KAYWLYCHSA-N 467.642 5.732 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n(-c2ccccc2)c1C 223916953 FFASLPKIVVBCBG-NSOVKSMOSA-N 481.669 6.041 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223962868 SOBHXRKCGRHARC-SVBPBHIXSA-N 496.640 5.079 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(NC(C)=O)cc3)o2)cc1 223990240 CAJVNOOSEUSFRJ-RRPNLBNLSA-N 498.608 5.876 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 224007172 KAQSUEMNIAIARU-GOSISDBHSA-N 475.460 5.965 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)ccc1Cl 224112340 FRKIVZNZURRKQO-INIZCTEOSA-N 495.845 5.122 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224115495 YABVEVOZNSQFHB-HSZRJFAPSA-N 493.500 6.093 0 40 JKAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc2c(c1)oc1ccccc12 224371150 MHAYCVWSVOLQOE-UHFFFAOYSA-N 472.497 5.540 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 224443750 WPIYNCBTEGXWFW-SVBPBHIXSA-N 464.569 6.342 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 224479881 GBVPOAYERPJWRH-OAQYLSRUSA-N 483.461 5.179 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 224497650 QRZSPLSULIJBAV-OAQYLSRUSA-N 498.410 5.050 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)c1 224545152 VILUWKCNNPMTGZ-BJKOFHAPSA-N 461.974 6.181 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)cc1OCC 224696473 WFYYCOJNGJPHKO-HXUWFJFHSA-N 484.612 5.032 0 40 JKAB CCc1cccc(CC)c1N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)S(C)(=O)=O 224830687 LEUKZLWBVVCZNJ-UHFFFAOYSA-N 456.652 5.088 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 224870577 NHFKLOLMLFQAQP-AREMUKBSSA-N 497.466 6.091 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c(C)c1C 224914581 VCLMMLANFFPKCP-UHFFFAOYSA-N 451.588 5.641 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224943930 WMNBRUJPPFWPPF-HSZRJFAPSA-N 479.061 5.334 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224946549 CEMFCUVOSNXQRY-HHHXNRCGSA-N 460.593 5.231 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 225157601 IEWSHZZBHCIXLP-XMMPIXPASA-N 471.041 5.592 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 225219218 DSUCHPAVPCBMJC-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1C 225232869 VOPZUOHGLBMUCS-IBGZPJMESA-N 491.495 5.324 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)c(C)c1 225254329 GEJLJHJGWVPHKE-QGZVFWFLSA-N 495.845 5.123 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225276571 FSRTUVZXWGIITK-XMMPIXPASA-N 489.591 5.053 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)cc1 225296530 OLNXEXMRKGYHAP-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 225335394 GFVITASNBPOTKB-OAQYLSRUSA-N 467.462 5.809 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1 225568419 AYPMZRVMICUWAI-UIOOFZCWSA-N 473.646 5.308 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225634421 HZFPLVCKRYOGLI-RUZDIDTESA-N 499.438 5.539 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 225680383 DDTZAOMUYVQTQY-MRXNPFEDSA-N 483.461 5.177 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 225741865 SWLPGOLZYOETDZ-MUUNZHRXSA-N 488.697 5.722 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c2cccnc12 225877695 MECOQCVMUCJKHJ-UHFFFAOYSA-N 473.400 6.263 0 40 JKAB COC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1 226341418 UQMQODGUPHUVJM-GORDUTHDSA-N 450.543 6.175 0 40 JKAB COCCn1cnc2cc(C(=O)N3CCCC[C@H]3c3n[nH]cc3-c3ccc(C(F)(F)F)cc3)ccc21 257310397 UEXCWXFHQORUIK-QHCPKHFHSA-N 497.521 5.459 0 40 JKAB Cc1ccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccc5ccncc5c3)C4)CCOCC2)cc1 257316323 VFBOOTPFQBJBBP-NSOVKSMOSA-N 454.614 5.604 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2cc(Cl)ccc2C)cc1 260793395 OZFHUFPXYYZOEB-FQEVSTJZSA-N 471.022 5.072 0 40 JKAB O=C(CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1)Nc1cc(Cl)ccc1Cl 408561331 HWRZJQKQHLOWNY-UHFFFAOYSA-N 488.154 5.841 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2C)c1 408627911 RKURTXIPNMIXDF-UHFFFAOYSA-N 496.938 6.337 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)Nc1ccc(F)cc1 408651442 AYSLXLPYWCRVFN-HXUWFJFHSA-N 498.510 5.306 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1Cl)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408658407 OBKFWMSKVABBHJ-CSKPTYFESA-N 489.185 6.091 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Cl)cc2Cl)c2ccccc2Cl)cc1 408683200 KTGZZOITJZFNPN-JOCHJYFZSA-N 467.801 6.743 0 40 JKAB CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12 408728386 KXTVGVCRNAGXTR-FPMFRTRJSA-N 458.355 5.194 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2s1 408751096 WKEZAAOYXLBZPH-QZTJIDSGSA-N 479.627 5.324 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)S1 408808317 FNIKXGYMZMBFEI-UHFFFAOYSA-N 499.971 5.838 0 40 JKAB CN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O 408817265 VOFOZIVSKIDYMI-PXNMLYILSA-N 473.175 6.001 0 40 JKAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 408920376 FJGDKULKLWNYJU-UHFFFAOYSA-N 495.453 5.975 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 409054915 HFSVSJUPHFXREY-JQYHKRKISA-N 459.589 6.344 0 40 JKAB COc1ccc(OCCn2cc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)c3ccccc32)cc1 409131285 NDXXFCQVPYOZMB-DIBXZPPDSA-N 498.604 6.008 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 409136967 VTGGTYOXLVYLPI-UHFFFAOYSA-N 482.911 5.577 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1CCCc1ccccc1 409141920 KFZAPBWJQKCCSU-BUVRLJJBSA-N 498.431 7.242 0 40 JKAB CCOc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)cc1 409201026 UNEMQGKDPFXMPQ-UHFFFAOYSA-N 473.392 5.881 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409254385 XENDODFYTYOGMB-UHFFFAOYSA-N 452.982 6.239 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409360013 NZBFGPWQSNZGCO-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(CNc3ccc(C)c(C)c3)cc2Br)c1 409378201 NFSPBQARQBUYTA-UHFFFAOYSA-N 467.407 6.312 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C1=O)N1CCc2ccccc2C1 409382131 LDBKRBOBUGKFEC-XKZIYDEJSA-N 478.957 5.221 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C)c1cc(C)cc(C)c1 409390945 YUHALGPAEYEIMK-UHFFFAOYSA-N 487.021 5.416 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 409412228 ULEPLASTHYLNDG-UHFFFAOYSA-N 479.385 5.672 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)N1CCc2ccccc2[C@H]1c1ccccc1 594884759 UCMRKVNWJHHYTM-HHHXNRCGSA-N 489.641 5.349 0 40 JKAB CCCN1CCCCN(C(=O)c2cccc(F)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562169 LHSQGQMRXXGFTJ-NOZRDPDXSA-N 452.570 5.304 0 40 JKAB Cc1ccccc1CC(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582162 STCSIDXYHFUJRI-LJAQVGFWSA-N 476.620 6.182 0 40 JKAB CCCN1CCCCCCN(C(=O)c2cscn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582253 PPAUUBHVXHVPEY-VWNXMTODSA-N 469.651 5.402 0 40 JKAB COc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(Cc4ccccc4)CC3)c2C)cc1 694470 OSKPJLZPDCOISL-UHFFFAOYSA-N 451.570 5.177 0 40 JKAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCc2ccccc21 866835 WTIVDHIAXKANES-YLJYHZDGSA-N 495.332 6.443 0 40 JKAB CC1CCN(C(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(Cl)cc2)C[C@@H]3C(F)(F)F)CC1 867028 OKRIZURCFNZJGI-HUUCEWRRSA-N 461.315 5.722 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C(C)=O)c3)nnc2C2CCCCC2)cc1 876399 CJSZQQKHNMFTFC-UHFFFAOYSA-N 464.591 5.257 0 40 JKAB COc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)n2Cc2ccco2)cc1 923586 UJHKVLAQPMPWED-UHFFFAOYSA-N 462.575 5.132 0 40 JKAB aggregator CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(COc3cccc(C)c3)n2-c2ccccc2)cc1 976875 ISMSGRNVAVVUHK-HXUWFJFHSA-N 486.597 5.477 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(C)C)c(Br)c3)C2=O)cc1 1008306 QZCULFUPUZCFND-ODLFYWEKSA-N 489.391 5.220 0 40 JKAB Cc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(C)c(F)c2)cc1 1333119 IREORUKJTQVMKU-VWLOTQADSA-N 472.495 5.398 0 40 JKAB COc1cccc(C2(c3cccc(OC)c3)C[C@H]2C(=O)Nc2ccc(Br)cc2)c1 1436995 CSMJWXNRGKDPAM-QFIPXVFZSA-N 452.348 5.411 0 40 JKAB Cc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)cc1 2079647 HXYRLQYJAPABEC-UHFFFAOYSA-N 459.542 5.939 0 40 JKAB CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3cccc(Cl)c3)CC(=O)N21 2111517 YUHQYGXZNXYCBW-RBJSKKJNSA-N 499.998 5.105 0 40 JKAB biogenic CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)OC3 2197193 YPLYUTQWVBPIDC-UHFFFAOYSA-N 472.632 5.124 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCCc5ccccc5)nnc23)CCCC4)cc1 2214759 DXJCQNMUKAHTMP-UHFFFAOYSA-N 472.639 5.617 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 2383995 VQCBMSZZOSHPGE-UHFFFAOYSA-N 493.032 5.616 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2ccc(-c3ccccc3)cc2)cc1 2398910 BNLGSQKHXGXLCQ-UHFFFAOYSA-N 476.576 6.598 0 40 JKAB Brc1ccc(Br)c(-c2cc(Br)ccc2Br)c1 2521646 XEFMFJLRXHQLEM-UHFFFAOYSA-N 469.796 6.404 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1ccc(Cl)cc1 2627209 YDXCSVGIMCICAD-UHFFFAOYSA-N 474.369 5.780 0 40 JKAB CC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)cc1 2648249 NXTOHEAEPNXAKL-UHFFFAOYSA-N 484.577 5.537 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3c([nH]c4ccccc43)c2=O)c1 2720731 UYWSCSROFNOERS-UHFFFAOYSA-N 484.581 5.223 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 3124570 KIMLSBNELDOADF-ZRDDSIGQSA-N 499.191 5.897 0 40 JKAB O=C(NC(=S)Nc1nc(-c2cc3ccccc3o2)cs1)c1ccc(C(=O)c2ccccc2)cc1 3194018 VFZMHYBHJDJNRO-UHFFFAOYSA-N 483.574 5.914 0 40 JKAB O=C(c1ccc(Cl)cc1)N(c1ccc(Oc2ccccc2)cc1)c1nc2ccccc2s1 3268507 VKJBYAILLFUCAH-UHFFFAOYSA-N 456.954 7.721 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1nc2c(F)c(F)c(F)cc2s1 3304377 GHBPQGLCOHPCOP-UHFFFAOYSA-N 471.486 5.179 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1ccccc1C(=O)c1ccc(C)cc1)c1ccccc1 3316536 ABRSZKXPXFFUED-LJAQVGFWSA-N 493.559 6.080 0 40 JKAB COc1cc(Cl)c(C)cc1-n1c(SCCSc2ccccc2F)nc2ccccc2c1=O 3332383 KYVSLQKMRMDBAR-UHFFFAOYSA-N 487.021 6.380 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1 3344784 VQZSXGKVJUDKHG-HXUWFJFHSA-N 453.542 5.848 0 40 JKAB Fc1ccc(-c2nnc(SCCOc3cccc(Br)c3)c3ccccc23)cc1 3375275 PNOWHBJXQIYWLQ-UHFFFAOYSA-N 455.352 6.370 0 40 JKAB O=C(NCc1ccccc1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 3452621 UEFGZIRWXQKTFI-UHFFFAOYSA-N 456.567 5.012 0 40 JKAB CCN1C(=O)/C(=C/c2cn(CCOc3ccccc3F)c3ccc(Br)cc23)N=C1S 3641877 UABDPWYADILYRM-WQRHYEAKSA-N 488.382 5.111 0 40 JKAB O=C(CSCCCCSCC(=O)Nc1ccc(F)cc1F)Nc1ccc(F)cc1F 4118528 LVADBJRXZVCKBG-UHFFFAOYSA-N 460.518 5.067 0 40 JKAB CCC(C)(C)[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(C)cc4)c4ccccc43)c2C1 6059792 CVXRKJLOGGTLJH-LJQANCHMSA-N 461.627 7.236 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccc2O)cc1 6280175 GQTLHAXQSOKXRJ-UHFFFAOYSA-N 484.503 5.698 0 40 JKAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1sc2c(c1C(=O)Nc1ccccn1)CC[C@@H](C)C2 8742344 FSGAASOGCSIQNQ-CABCVRRESA-N 469.994 5.580 0 40 JKAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4cccc(SC)c4)C3)nc3ccccc32)cc1 8758227 PEHSHMLCKGKMDW-IBGZPJMESA-N 473.598 5.366 0 40 JKAB CCc1ccc(NC(=O)[C@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)cc1 8759019 VNXKSPAMYAVJKM-NRFANRHFSA-N 486.015 6.266 0 40 JKAB CC(C)(C)c1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8759670 WJEWPGMQRZTGQS-HXUWFJFHSA-N 471.576 6.072 0 40 JKAB Cc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1 8827421 YIKBEOQTQXGMMF-GOSISDBHSA-N 467.344 5.379 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCc4ccc5ccccc5c4)c23)CO1 8914767 DTGMICAVXYYAMV-XMMPIXPASA-N 452.670 7.100 0 40 JKAB COc1ccc(-n2nc(-c3ccccc3)c3c2N=C(O)C[C@H]3c2cc(OC)ccc2OC)cc1 8992463 DMFJHBJMWXZOMJ-QFIPXVFZSA-N 455.514 5.689 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N[C@@H]2CCCc3ccccc32)n1Cc1ccccc1 9056808 GQXXBGSCXQNNMU-HSZRJFAPSA-N 458.587 5.181 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4cc5ccccc5o4)ccc3O)nc2c1 9064908 DJJDCRMOYUCSRR-UHFFFAOYSA-N 457.511 5.690 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1ccccc1 9119102 WZYBTJUGIPFWFH-UHFFFAOYSA-N 478.589 5.176 0 40 JKAB O=C(CCCC(=O)OCC(=O)c1ccccc1)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 9203513 JZBVIDRPWNMNKV-UHFFFAOYSA-N 486.351 6.321 0 40 JKAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3c(C(=O)Nc4cccc(C)c4)oc4ccccc34)n2)cc1 9206010 ORBVHCBHBQGMES-UHFFFAOYSA-N 478.508 5.100 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1CCC(c2nc3ccccc3s2)CC1 9217846 JUFZFJNAYLUVRT-UHFFFAOYSA-N 481.647 5.026 0 40 JKAB Cc1nnc(SCc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)n1-c1ccccc1 9224348 VLEMVESGQPPNFZ-HSZRJFAPSA-N 494.414 6.238 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(Cl)cc1 9307151 KURAZKXZCPUPPB-UHFFFAOYSA-N 479.005 5.890 0 40 JKAB CCn1c(NC(=O)c2cccc(Br)c2)c(-c2ccccc2Cl)c(=O)c2ccccc21 9327823 FXIXCHCLCNHKRW-UHFFFAOYSA-N 481.777 6.357 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1N=C(c2cccs2)C[C@H]1c1ccco1 9336127 MLFRERWIQNHSNT-IBGZPJMESA-N 475.599 5.269 0 40 JKAB CC(=O)Nc1cc(-c2csc(C)n2)ccc1OCC(=O)Nc1ccc(OCc2ccccc2)cc1 9366066 CBLDUOHXQZENEI-UHFFFAOYSA-N 487.581 5.673 0 40 JKAB CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)ccc1OCc1ccccc1 9444242 AZZMHFJJVIYILH-SANMLTNESA-N 488.609 5.201 0 40 JKAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1 9445354 FXLARSTXVCVCOX-IBGZPJMESA-N 450.560 5.294 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 9510266 BXLUXGCNFVJRFM-UHFFFAOYSA-N 462.493 5.183 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc3c(c1)OCO3)cn2Cc1ccc(Cl)cc1 9610733 BVBFUMCABLZWOS-UHFFFAOYSA-N 461.901 5.062 0 40 JKAB Cc1cccc(-c2nnc(SCc3nc(N)nc(Nc4ccccc4C)n3)n2Cc2ccco2)c1 9634024 CBYVAECZTFQZHT-UHFFFAOYSA-N 484.589 5.006 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1cccc(C)c1C 9668864 GKVUXSSKKNSCHD-UHFFFAOYSA-N 477.611 5.481 0 40 JKAB O=c1cc(CSc2nnc(-c3ccccc3F)n2-c2ccccc2)nc2sc3ccccc3n12 9703488 WJAPBQUXOVGBPG-UHFFFAOYSA-N 485.569 5.588 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(-c4cccnc4)n3C3CC3)c2C)cc1 9711773 WCNLPQHTAONFRM-UHFFFAOYSA-N 487.629 5.320 0 40 JKAB COc1ccc(/C=C2\N=C(SCC(=O)NCc3cccs3)N(c3cc(C)cc(C)c3)C2=O)cc1 9713880 VQIQCLYWIMAFGX-UCQKPKSFSA-N 491.638 5.167 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(Cl)cc1 9805768 PHJLCWGGZFOFTC-UHFFFAOYSA-N 479.001 5.631 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@H]1[C@H](c1ccccc1)N2 10004093 ZGXAJTSWRODLIW-FXYMSTDBSA-N 452.554 5.642 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2C)cc1 10314890 VARLGVCQZZWJSR-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)c2C)cc1 10368521 IUXJABSXJJPYGY-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB O=S(=O)(c1cccc(Cl)c1Cl)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 10626038 ADTBDZDXZWZTLB-UHFFFAOYSA-N 458.754 5.050 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3 10682822 ZOYIRTSTRYRFBP-UHFFFAOYSA-N 479.627 5.326 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)o2)cc1 11649913 WZYDRCAGJOUNLK-UHFFFAOYSA-N 458.754 5.360 0 40 JKAB COc1ccc(Cc2cnc(NC(=O)c3ccc4noc(-c5ccc(Cl)cc5)c4c3)s2)cc1 11690024 ZLTBVQIJJQLWKF-UHFFFAOYSA-N 475.957 6.456 0 40 JKAB O=c1c2c(nc(SCc3cccc4ccccc34)n1-c1ccc(OC(F)(F)F)cc1)CCS2 12140612 NXSCVZBRBIZDHT-UHFFFAOYSA-N 486.540 6.225 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1 12474870 SVOZAOMNWDBJNE-GDLZYMKVSA-N 499.680 6.299 0 40 JKAB COc1ccc(OC)c(-c2cs/c(=N\c3ccc(Cl)c(Cl)c3)n2/N=C(\C)c2cccnc2)c1 12563999 PSRMQUPNCCNFPN-VFHMCXOVSA-N 499.423 6.440 0 40 JKAB CCN(CC)CCCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 12704593 HKLLMCWRSIYUSK-UHFFFAOYSA-N 469.029 5.564 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@@H](CCSC)c2nnc3ccccn23)cc1 12783582 MNAVWHUJUSJYIV-DEOSSOPVSA-N 499.640 5.429 0 40 JKAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCC[C@H]1c1ccccc1 12845104 SMXJIABBRQTHRS-UTKZUKDTSA-N 475.639 5.637 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](C(C)C)N1C(SCc1cccc(C(F)(F)F)c1)=N2 12856238 UFEADDRHDKUHJS-LJQANCHMSA-N 477.508 5.271 0 40 JKAB COc1ccc([C@@H]2CN3C(=O)CN(Cc4ccccc4Cl)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12874141 FBXAUGXHYMAFOM-ZTOMLWHTSA-N 499.998 5.062 0 40 JKAB biogenic Cc1ccc(Oc2ccccc2NC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1 13015989 RUGCNSZRKRISRR-UHFFFAOYSA-N 450.485 5.556 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H](c3ccc(F)cc3)Nc3ncnn32)cc1 13097424 AZYAKIGXHXJERC-RPBOFIJWSA-N 466.520 5.425 0 40 JKAB O=C(CSc1ncnc2cc(-c3ccc(F)cc3)sc12)Nc1c(Cl)cccc1C(F)(F)F 13164211 JVNMVLIQSURDIA-UHFFFAOYSA-N 497.926 6.900 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495643 KQXXIKZQZWLYDW-XMMPIXPASA-N 474.609 5.383 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498195 YVHBDIQQNPSHNT-RUZDIDTESA-N 450.579 5.571 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13499025 VANKUEGBLASGQC-VWLOTQADSA-N 474.609 5.239 0 40 JKAB CCOc1cccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2F)c1 13502152 YZJYGEFBKADWHD-SANMLTNESA-N 475.564 5.456 0 40 JKAB CCCCCN1C(=O)[C@@]2(c3cc(Br)ccc31)c1[nH]c3ccccc3c1CCN2C(C)=O 13635560 DOMBXFKRGMQUOJ-RUZDIDTESA-N 480.406 5.115 0 40 JKAB Cc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccccc1Br 13749935 LEZXPJQOKOJJJQ-UHFFFAOYSA-N 461.359 5.754 0 40 JKAB Cc1ccc(OCc2nnc(SCc3ccc(Br)cc3)n2Cc2ccco2)cc1 13805154 JETNVTLXCAOOBJ-UHFFFAOYSA-N 470.392 5.862 0 40 JKAB O=C(COc1ccccc1/C=C1\SC(=O)N(c2ccc(Cl)cc2)C1=O)NCCc1ccccc1 13915362 QJYUNSJLTRPVAH-KQWNVCNZSA-N 492.984 5.319 0 40 JKAB O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1ccc(NC(=S)Nc2ccccc2)cc1 13936148 JJLXXUOCFCVNMA-UHFFFAOYSA-N 452.388 5.603 0 40 JKAB Fc1ccc(-c2nn(Cc3c(F)cccc3Cl)c(-c3ccc(F)cc3)c2Br)cc1 13960648 KAQNUWAGVRDQOU-UHFFFAOYSA-N 477.711 7.099 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)n2C)cc1 14082198 FCMGQEUSJIPHSD-UHFFFAOYSA-N 455.996 5.298 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2SC[C@H]2CCCO2)cc1 14138958 RXBIOQDRQRGVOP-OAQYLSRUSA-N 488.675 5.163 0 40 JKAB CCOc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1CC 14152398 XUPKWTOIUPPXIQ-UHFFFAOYSA-N 450.486 5.113 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1OC 14228047 CSELSQXTBVZDER-UHFFFAOYSA-N 475.364 5.435 0 40 JKAB CC(C)c1cc(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c2cnn(C(C)C)c2n1 14233275 PICVJCLUBNRENP-UHFFFAOYSA-N 478.984 5.644 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cccc2ccccc12 14270128 KKYKGAZIKNNFBQ-PKNBQFBNSA-N 467.377 6.933 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5ccccc5c4)c3)oc2c1 14270723 YHPKMPSTJUIQGE-UHFFFAOYSA-N 451.551 6.392 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(OCc2ccccc2)cc1 14275390 BWJZJTXDJXELOB-UHFFFAOYSA-N 478.577 5.936 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1ccc(Cl)cc1Cl 14278039 IYVIFEBNRQNHJA-UHFFFAOYSA-N 485.367 6.951 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1nc(-c2cccc3ccccc23)cs1 14278141 HOFDCMDDMUCWIC-PKNBQFBNSA-N 491.399 8.182 0 40 JKAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1 14411188 VFRVRIRHYDJRBD-UHFFFAOYSA-N 492.597 5.811 0 40 JKAB Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@@H]3c4c(O)cc(O)cc4[C@H]2[C@@H]3c2ccc(O)cc2)cc1 14420821 LJHNYAXAPRDORG-ACWWYGLDSA-N 454.478 5.079 0 40 JKAB biogenic,in-vitro Cc1ccc(C(c2sc(=O)[nH]c2-c2ccccc2)c2sc(=O)[nH]c2-c2ccccc2)cc1 15022130 MKNDHVMRFJCIIF-UHFFFAOYSA-N 456.592 6.009 0 40 JKAB Cc1cccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)c1 15860666 HHPXWMNKXQUCJF-UHFFFAOYSA-N 461.587 6.620 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1cccc2ccccc12 16284560 OFDADWRVWUTSKC-UHFFFAOYSA-N 487.588 6.162 0 40 JKAB COc1cc(C(=O)N[C@@H]2CCSc3ccc(Cl)cc32)ccc1OCc1c(C)noc1C 16298894 FWDWHLSNDHXREZ-LJQANCHMSA-N 458.967 5.499 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12 16807630 VIVVNZQGLTZJNF-UHFFFAOYSA-N 462.571 5.533 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(Cl)cc3)no2)n1Cc1ccco1 17200739 IHNMIRDWCZFBCH-UHFFFAOYSA-N 450.907 5.034 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)C1 17244602 CXDFARWHIUDDPO-OALUTQOASA-N 489.597 5.414 0 40 JKAB O=C(CSc1nnc2sc3ccccc3n12)Nc1ccccc1C(=O)Nc1ccc(F)cc1 18474225 QDBGBPJOASTGEQ-UHFFFAOYSA-N 477.546 5.066 0 40 JKAB CSc1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 19856159 YCBKQLZWMOZFSG-UHFFFAOYSA-N 454.617 5.168 0 40 JKAB COc1ccc(CN(Cc2ccccc2Cl)[C@H](c2ccc(F)cc2)c2nnnn2C(C)(C)C)cc1 20098703 NICHJMDYAVXFNM-RUZDIDTESA-N 494.014 6.021 0 40 JKAB O=S(=O)(N(CCNc1ncc(C(F)(F)F)cc1Cl)Cc1ccc(Cl)cc1)C(F)(F)F 20365303 URVPYFKMIBQIAQ-UHFFFAOYSA-N 496.260 5.171 0 40 JKAB COc1ccc(-c2cc(OC(=O)c3ccc(C(C)(C)C)cc3)c3c(C)oc(C)c3c(=O)c2)cc1 20445556 PQXMDOGBSZQQCT-UHFFFAOYSA-N 456.538 6.602 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2NC12CCCCC2 20445604 OHIURONOYZTHLW-IBGZPJMESA-N 453.999 5.266 0 40 JKAB biogenic Cc1c(Cl)cccc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448543 QMIZFHAVTFXAHQ-CQSZACIVSA-N 475.397 5.694 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c(Cl)c2)cc1 20495025 VIQHRKMZKWDRTH-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(N2CCOCC2)c(Br)c1 20611635 NNFDCTVSIZUECX-UHFFFAOYSA-N 473.411 5.351 0 40 JKAB Cc1nc(N(C)c2ccccc2)sc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 22245510 RNZYHMXUSWENPL-UHFFFAOYSA-N 461.974 6.356 0 40 JKAB CCCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22255887 SZRPDIYNSUFBQH-HXUWFJFHSA-N 452.986 5.354 0 40 JKAB CCOc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22276870 CLXPXGITQMLLEI-UHFFFAOYSA-N 492.519 5.247 0 40 JKAB COc1ccccc1NC(=S)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22535591 YTSQTEBXNAONQY-UHFFFAOYSA-N 453.558 5.077 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)cc1Cl 22535886 NCFNLSKZLWBOND-UHFFFAOYSA-N 453.976 5.752 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1Cl 22708090 TVMOKLMWZORYCX-UHFFFAOYSA-N 472.422 6.705 0 40 JKAB Cc1nc(CN2CCN(C(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)CC2)cs1 24529339 SNTVCVNLPRSMCF-UHFFFAOYSA-N 463.006 5.278 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN(C)[C@@H]2CCc3ccccc32)cc1OC 24984663 GOXXNSYMZODYIK-PKTZIBPZSA-N 475.614 5.062 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cc(C)cc(C)c2)cc1 28047326 PTLMLGRTCNAWKG-UHFFFAOYSA-N 459.575 5.076 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1 30943181 RTFBRAMBFKBAIJ-FQEVSTJZSA-N 467.396 6.075 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2 32957690 KVBOBARMPYUVMW-VWLOTQADSA-N 498.652 5.388 0 40 JKAB COc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(Cl)c1OCc1cccc(F)c1 33627980 MTDPDOGPNFICOI-GIJQJNRQSA-N 484.867 5.162 0 40 JKAB Cc1ccc(CSc2nnc([C@@H](CC(C)C)NC(=O)c3ccc(Cl)cc3Cl)n2C)cc1 33665101 QNUUQHCRPSTDJT-HXUWFJFHSA-N 477.461 6.240 0 40 JKAB CC1=C[C@@H](CNCc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 35442683 KZRVUFDDQRPEFU-GNKBHMEESA-N 459.638 5.385 0 40 JKAB biogenic,in-vitro C[C@@H]1C/C(=C/c2ccc(Cl)cc2)C2=NN(C(=O)C(F)(F)F)[C@@H](c3ccc(Cl)cc3)[C@@H]2C1 36398776 ONVSAZJRVSLQAC-ZJPWNJHHSA-N 467.318 6.925 0 40 JKAB CO[C@H]1O[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](C)[C@H]1OCc1ccccc1 37237726 OPEOVGGUTHNBNI-SIJDTOMYSA-N 494.631 6.936 0 40 JKAB biogenic CC(=O)O[C@H]1CC[C@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]23C)C1(C)C 37246026 RIXNFYQZWDGQAE-IAKCDOKNSA-N 498.748 7.804 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)C(F)(F)F)c2C(=O)Nc2ccc(Cl)cc2)C1 39389026 UWHOIVHGKLFRMZ-NSHDSACASA-N 458.933 6.306 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccc(OC(F)(F)F)cc1)N1CCc2ccccc21 44087914 GVZODWLGLMVLLP-UHFFFAOYSA-N 495.526 6.119 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)nc2c1 57315698 OXHAWWCZNFPRSL-RVDMUPIBSA-N 468.940 7.623 0 40 JKAB Cc1ccc(CN2CCSCC2)cc1NC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C 58166344 CKIRMMLQYPNDRE-UHFFFAOYSA-N 475.618 5.382 0 40 JKAB CCOc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OC)ccc1OCc1ccc(C)cc1 59227836 OUDBJZVSJMYIEF-SANMLTNESA-N 488.609 5.076 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1ccc(F)cc1Cl 67216650 DBOJTKQVCXOOAH-UHFFFAOYSA-N 480.373 5.624 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)N1CCCc2ccccc21 67689424 RLRGBRAMZNMCEG-UHFFFAOYSA-N 476.001 5.170 0 40 JKAB O=C(O)CC/C(=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)c1nc2ccccc2s1 69130269 STSINNGGSIFPCG-HKWRFOASSA-N 466.566 6.009 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(N(C(=O)OC(C)(C)C)C(C)C)nc2)cc1 72214868 RNQCILWIWRDENV-NRFANRHFSA-N 459.612 5.066 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@H]1CCCCN1C(=O)OC(C)(C)C)C1CCCCC1 72215770 LYMQLOLFHSZZLY-OAQYLSRUSA-N 459.631 6.618 0 40 JKAB O=C(c1ccccc1Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1)N1CCOCC1 79046876 LFJKEASDTJRWFM-UHFFFAOYSA-N 489.373 5.275 0 40 JKAB CCOc1cccc([C@@H]2CC(c3c(C)nc4ccccc4c3-c3ccc(C)cc3)=NN2C(=O)COC)c1 95945893 IGNOIIRXPMEFNP-NDEPHWFRSA-N 493.607 6.241 0 40 JKAB COc1c(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)cc2ccccc2c1Br 96193836 QVAUXNIKOYSEBW-UHFFFAOYSA-N 477.343 6.190 0 40 JKAB COc1cccc([C@@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)c1 100425777 QUTKBWLGWRDVTL-AFMDSPMNSA-N 492.497 6.808 0 40 JKAB CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101130155 DIDRDADLVCXBRP-GSDHBNRESA-N 490.531 5.064 0 40 JKAB C[C@@H](NP(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 102326142 GZELMMQFHZYUJO-BXCADNPRSA-N 460.385 8.154 0 40 JKAB COc1ccc(C2=C[C@@H](c3cc(Br)ccc3F)n3c(nc4ccccc43)N2)cc1 102673367 SVJHEPIAPNZWOV-QFIPXVFZSA-N 450.311 6.003 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1ccc(Br)cc1 102704084 MPCYRNRFSSRROT-PCCBWWKXSA-N 483.749 5.154 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3ccccc3c1)[C@@H]1C[C@@H]2[C@H]2ON=C(c3ccc(Cl)cc3Cl)[C@H]12 103507843 UKVDKEJGRSWNGK-BYTNVRJQSA-N 477.347 5.321 0 40 JKAB CC(C)(C)C1=N[C@H](c2ccccc2)N2[C@@H](c3ccccc3)N[C@@H](c3ccccc3)[C@H]1[C@H]2c1ccccc1 104204297 CWBKZRLKSZPUQE-AFNWZAHOSA-N 485.675 7.889 0 40 JKAB CCSc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 216248432 UCGUUWGZTATTFA-UHFFFAOYSA-N 487.474 5.286 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccc(C)cc1 216380302 PYBBQWVKZMAIKL-JOCHJYFZSA-N 471.022 5.947 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 222478720 VVJLTDYTXNOPRC-XXBNENTESA-N 475.029 5.066 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 222800342 KFDJQBVWLFXNEF-HXUWFJFHSA-N 490.258 6.175 0 40 JKAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(OC)c(C)c1 222832474 DBOJQGJRXIFZPU-RTBURBONSA-N 487.449 5.123 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc4ccccc34)c(Cl)c2)cc1 222871026 AIIQOHHQAFGEII-UHFFFAOYSA-N 464.974 5.532 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(OC)c(C)c1 222912382 AYHMDRCVHYOKOO-UFHPHHKVSA-N 474.626 5.659 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 223262684 SYTSDJMZLRWIQW-KCWPFWIISA-N 474.670 5.724 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 223284128 WFHIQPMADVNTBH-KRWDZBQOSA-N 478.203 5.232 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1C(C)C 223291209 JBSAOBLYPWXLJL-FQEVSTJZSA-N 480.630 5.443 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)NC)cc1OCC 223320006 NXRGTLTTYISYKO-NRFANRHFSA-N 495.447 5.277 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1 223460931 RZAMCRDUOLOPQT-IRPSRAIASA-N 486.656 5.545 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccncc1 223487617 GFQDOQXQMPWURT-DHIUTWEWSA-N 468.611 5.050 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1Cc1ccccc1 223533372 PVCSUOYLZNTSIC-IZZNHLLZSA-N 453.615 5.116 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 223657375 FTAZFZFVAWDBPN-QHCPKHFHSA-N 461.071 5.605 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223809717 JTZLWKDXHSTXNJ-QFIPXVFZSA-N 499.479 6.089 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Br)c(C)c1 223829457 IDRXZKCNAFWBHV-QGZVFWFLSA-N 495.845 5.042 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 223884889 ULWAFIZDDCALGC-HSZRJFAPSA-N 479.448 5.876 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223970298 KUOSDKUPWXEFEK-IBGZPJMESA-N 489.487 6.526 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)c1 224175198 HKCKDPRFJPIPKN-PKTZIBPZSA-N 464.516 6.068 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 224212826 DJLHFARJVZQMLK-RPWUZVMVSA-N 454.555 5.056 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224213982 JVGIGZFTERCVOP-WUFINQPMSA-N 460.606 6.511 0 40 JKAB O=C(CSCc1ccc(Cl)cc1F)NCCSCc1ccc(Cl)cc1Cl 224328275 MSVUZAISGIDBPL-UHFFFAOYSA-N 452.831 6.069 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 224388166 SUHVEJVYNSTYMH-KRWDZBQOSA-N 467.462 5.416 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1cc(C)cc(C)c1 224538350 VLCROYHLNQRHON-UHFFFAOYSA-N 469.965 6.204 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 224616721 CEQIXDRMXQISLB-XZOQPEGZSA-N 492.398 5.987 0 40 JKAB CC(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1 224627935 KFPQDYQJIQHCRT-UIOOFZCWSA-N 454.599 6.433 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 224760437 CQVMCIBBUXHRMK-LJQANCHMSA-N 459.055 5.439 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224876707 QRNZLDSLIPWKOV-RPBOFIJWSA-N 490.032 5.474 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1Cl 224881252 WIKXRALKRSRVOA-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 224926296 NZNCXEYVLNJBDE-UHFFFAOYSA-N 461.707 7.360 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(Cl)c2)c1 224966663 QOVKEMLJJOXMOL-LOSJGSFVSA-N 491.016 5.720 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1 225017441 SXRZAFNJPAVBAX-OALUTQOASA-N 491.495 5.323 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1C1CCCCC1 225041718 AGWXUMDRANRJCJ-VSGBNLITSA-N 487.717 6.480 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1OC 225201153 BZBJZJFCDZRFOF-FTJBHMTQSA-N 489.645 5.532 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 225201237 JXYPLVNCXQQYDH-INIZCTEOSA-N 497.886 5.528 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 225268072 DYCDYXYWNYPYDB-ZWKOTPCHSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 225283164 HCGGRESYSOLXAK-CABCVRRESA-N 471.812 5.358 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 225340280 OKGSJNGWLXDGLF-NDEPHWFRSA-N 472.629 5.239 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2)o1)Nc1ccccc1 225535696 FHJBFEIUQMRPGG-CLJLJLNGSA-N 468.582 5.343 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 225614513 MXWXXJUYRRPFOQ-QRWLVFNGSA-N 485.839 5.748 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225786547 YTXAIJVMNLETRD-UHFFFAOYSA-N 487.046 5.690 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccccc1C(=O)c1ccccc1)S(C)(=O)=O 225790462 ZRHFEECYUYVGKG-UHFFFAOYSA-N 485.005 5.064 0 40 JKAB Cc1cc(N)cc(Br)c1NC(=O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 227146106 UGIXYVXUGDKCEV-SOFGYWHQSA-N 465.269 6.270 0 40 JKAB C/C(=C\CC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(=O)O 253623389 JHTCFCGNHFWDBQ-KHFDIATNSA-N 484.677 6.817 0 40 JKAB biogenic,in-vitro COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2cc(-c3ccccc3F)no2)o1 257202984 AODVYKHBOQUVGF-JOCHJYFZSA-N 461.493 5.436 0 40 JKAB CC(C)n1cnc2cc(C(=O)N3CCC[C@]4(CC3)CN(c3cccc(Cl)c3)C(=O)O4)ccc21 257230061 GAPLZFXOUNCDMI-VWLOTQADSA-N 466.969 5.292 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3[nH]ncc13)C2)C1(Cc2ccc(F)cc2)CCOCC1 257246594 IUVBXQGWCQTIEM-ZEQRLZLVSA-N 461.581 5.054 0 40 JKAB O=C(c1cc(-c2ccccc2Cl)no1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257291036 QFIFQNAGTHLLIS-KRWDZBQOSA-N 465.912 5.733 0 40 JKAB Cc1ncsc1-c1cc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)ccn1 257332590 XXYKWXWZKKTEGH-JOCHJYFZSA-N 462.550 5.599 0 40 JKAB CCOc1c(OC)cc(Br)cc1[C@@H]1[C@H](c2ccccn2)N=C2SC[C@H](CC)N21 260763004 HYUVNRWWKGJKRR-ZOCIIQOWSA-N 462.413 5.231 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2cc(C)cc(C)c2)cc1 260941146 RBNSMBHMRSGMPW-JOCHJYFZSA-N 476.642 5.173 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1coc3ccc(Cl)cc3c1=O)c1cn(C(C)C)c3cccc(c13)N2 263586520 VGDJUFPQGSTZOL-HSZRJFAPSA-N 487.943 5.182 0 40 JKAB biogenic CCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1NC(=O)c1ccccc1 408562099 XTXUVIINVFFSHY-UHFFFAOYSA-N 493.354 5.040 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 408564573 XAPXPRDRLONQBJ-HSZRJFAPSA-N 490.934 6.385 0 40 JKAB CCn1c(S/C(=C\c2cc(Br)ccc2OC)C(=O)O)nnc1-c1ccc(Cl)cc1 408633722 LSEPFLIZLOEFLE-BOPFTXTBSA-N 494.798 5.607 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2Cl)cc1 408643830 CHYJLRYUJKDHLS-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1C 408674764 HEPULZRQAHWVNC-UHFFFAOYSA-N 488.993 5.092 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc4ccccc4c3)nn2-c2cccc(Cl)c2C)c1 408697323 IZSUXDLUBPNRRH-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2cccc(C)c2)cc1 408698518 QMZRURSROLJOBQ-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)OCC(=O)c2ccccc2)nc1-c1cccc(Cl)c1 408699552 XURGGACMAWJANL-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)cc3)N(C)C2=S)cc1 409036169 ADLWSSIOWMTOEH-UQQQWYQISA-N 458.583 5.577 0 40 JKAB CC(C)Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 409097265 IAKLWKCVNIKMQZ-UHFFFAOYSA-N 482.959 5.928 0 40 JKAB CCc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccc(F)cc2)cc1 409117206 WYRJPGUUZDINII-UHFFFAOYSA-N 493.214 7.104 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c1 409123812 DZEUNFNXTMMYIS-UHFFFAOYSA-N 470.594 5.804 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc21)N1CCCCC1 409135430 QQSKSRQPJHPZSV-UCQKPKSFSA-N 477.561 5.029 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4)c(OC)c3)C(=O)O2)cc1OCC 409189947 OCUNFGLMKCQHGD-QNGOZBTKSA-N 487.508 5.056 0 40 JKAB COc1ccc(-c2nc(NC(=O)CCC(=O)c3ccc(F)cc3)sc2-c2ccc(OC)cc2)cc1 409201924 RCLHSUPVGUHMEP-UHFFFAOYSA-N 490.556 6.235 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)Nc1ccccc1Cl 409244875 JYPVFEAGWDUDIF-HYARGMPZSA-N 478.957 5.594 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1 409258797 XQYJQZVRRGUGKK-ZNFGUCDKSA-N 450.626 7.578 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2cccc(Cl)c2)cc1 409320341 CTSFGOAARWDTLF-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2C(C)C)N[C@@H]1c1ccccc1 409337903 ZDFFWYCAMDYPGO-HSZRJFAPSA-N 451.592 5.019 0 40 JKAB Cc1ccc(S(=O)(=O)n2nc(Nc3ccc(Cl)cc3)cc2Nc2ccc(Cl)cc2)cc1 575443539 UNQOYHHEKUZFCV-UHFFFAOYSA-N 473.385 6.223 0 40 JKAB C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc(O)cc1)CC(=O)O3 1614470943 JXQFZIFQZZUTOS-IIBYNOLFSA-N 464.514 5.021 0 40 JKAB biogenic COc1cccc(OC)c1C(=O)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1 719533 LUOPHNJTDPSEAN-UHFFFAOYSA-N 468.461 5.975 0 40 JKAB CC(C)c1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 800058 LSKBCZSDQOXBAT-HXUWFJFHSA-N 452.542 5.957 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2cc(Br)cc(Br)c2oc1=O 845973 UNYRVOXYQFJIQN-UHFFFAOYSA-N 457.505 5.224 0 40 JKAB Cc1ccc(S(=O)(=O)N(C[C@H](O)Cn2c3ccccc3c3ccccc32)C2CCCCC2)cc1 856369 MHKMCQOOPGDLSK-HSZRJFAPSA-N 476.642 5.487 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccccc1C 907181 DZMQIPKZMUVFHJ-UHFFFAOYSA-N 472.570 5.185 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2 1341726 AZIINQIARWDVCC-RUZDIDTESA-N 494.975 5.541 0 40 JKAB C[C@@H]1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1 1381880 OISDHVIOJSDMIT-OAHLLOKOSA-N 458.867 5.941 0 40 JKAB CC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21 1407730 UPNMJCXUQZQTCY-QHCPKHFHSA-N 473.520 5.410 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1ccccc1Cl 1804879 FQDJVDQZXUHGIZ-UHFFFAOYSA-N 482.030 5.710 0 40 JKAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1 1863692 XCLNRYRSKGPPBG-BJMVGYQFSA-N 497.382 6.095 0 40 JKAB Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)OCC(=O)c3ccccc3)c2c1 2078752 KQUISHOJYLUDLX-UHFFFAOYSA-N 460.327 6.012 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CC[C@@H](C)C2 2088660 QVRPMSBEJHSRPF-SNVBAGLBSA-N 468.427 6.823 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)CCCNC(=O)OCc3ccccc3)ccc12 2095833 FXDKVXJOXULLDB-UHFFFAOYSA-N 485.536 5.304 0 40 JKAB biogenic Clc1ccc(Oc2nc3ccccc3nc2Oc2ccc(Cl)cc2Cl)c(Cl)c1 2171576 PUEFVMAYVVIZJW-UHFFFAOYSA-N 452.124 7.828 0 40 JKAB COc1ccc(NC(=O)CSc2ncnc3c2sc2nc(C)c4c(c23)CC(C)(C)OC4)cc1 2257131 PSKCWXJXJZZKIA-UHFFFAOYSA-N 480.615 5.139 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1c1nncs1 2344706 KKJZPEBZARRXBW-HNNXBMFYSA-N 464.717 5.355 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2)N2N=CNC2=N3)c1OC 2404943 YMRMDQDMVZFPHR-ILBGXUMGSA-N 472.932 5.161 0 40 JKAB c1ccc(CSc2nc3c(c(N4CCCCC4)n2)C2(CCCCC2)Cc2ccccc2-3)cc1 2410236 JCIMPSLFZBFIAN-UHFFFAOYSA-N 455.671 7.184 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(-c2ccc(Cl)cc2)c2nc3ccccc3nc12 2410411 DXESNZXDVJLIQX-KRWDZBQOSA-N 469.976 5.560 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1 2451650 VHLCUMCHEMBSNZ-UHFFFAOYSA-N 466.994 6.094 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2-c2ccc(Cl)cc2)c1 2453269 NELULCSBUKJUES-UHFFFAOYSA-N 494.020 5.393 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)nc2)n1-c1cccc(C(F)(F)F)c1)Nc1ccccc1 2564920 OFPXIPFEUBECAT-UHFFFAOYSA-N 489.910 5.732 0 40 JKAB C[C@H]1CCc2c(C(=O)OCC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)csc2C1 2642898 DWRAPQNYEMTDGA-HNNXBMFYSA-N 472.031 6.473 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccc(Cl)cc2Cl)cc1 2684497 DTIAGIZSWGXWOJ-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nc2c1Cc1cccc(C)c1O2 2713405 REABOSGBCTUCRM-UHFFFAOYSA-N 453.567 6.188 0 40 JKAB Cc1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c1C 2769897 AXOWOIXSFLFKJW-UHFFFAOYSA-N 486.526 5.756 0 40 JKAB O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccc(COc2ccc(F)cc2)cc1 2792693 ZWZJLLXDIURLFB-UHFFFAOYSA-N 470.472 6.382 0 40 JKAB Cc1ccc(CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NCc4cccs4)C(=O)N23)cc1 2967546 PDFJYVTUBMFUGX-QFIPXVFZSA-N 488.638 5.045 0 40 JKAB O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccccc1I 3206355 ZFQNTXIOQVCDFC-UHFFFAOYSA-N 474.685 6.005 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc(SC(F)F)cc1 3311533 SKPHXEULCSLMFY-UHFFFAOYSA-N 464.493 6.012 0 40 JKAB O=C(OCc1cc(Cl)ccc1OC(F)F)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3328770 AITJCOMHPLATGM-UHFFFAOYSA-N 493.915 5.050 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1F 3427592 GDKWCAREGHLWPB-UHFFFAOYSA-N 457.914 5.266 0 40 JKAB CC(C)CN(CC(C)C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C(C)C)cc1 3443425 DMPLSWTWPHLDGC-UHFFFAOYSA-N 465.663 5.742 0 40 JKAB CCOc1ccc(-c2nc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)sc2C)cc1 3444446 LOPZHWGGSAJRHN-NRFANRHFSA-N 491.638 5.559 0 40 JKAB CC(C)CCNC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 3481083 RITBGBIBQLZDHL-UHFFFAOYSA-N 473.440 5.010 0 40 JKAB C[C@H](NC(=O)COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12)c1ccccc1 3530443 TWWOBISKLVKEKZ-KRWDZBQOSA-N 476.479 5.537 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)c2C)cc1 8430627 RYJLANHNYVWIFQ-INIZCTEOSA-N 469.610 6.056 0 40 JKAB C=Cc1ccc(CSc2nc(-c3ccccc3C)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 8589124 KHRWKHLXGROYTC-UHFFFAOYSA-N 467.594 6.280 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2cccc(F)c2)cc1 8595647 NCYZGJXGIQSDEZ-VWLOTQADSA-N 455.489 5.451 0 40 JKAB aggregator Cc1oc(C)c2c(=O)cc(-c3ccc4c(c3)OCO4)cc(OC(=O)c3ccccc3Br)c12 8612492 WBTUNQZWTAWLCL-UHFFFAOYSA-N 493.309 5.787 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)N[C@H](C)Cc4ccccc4)c23)CO1 8739332 ULCUURCMGDCVIK-MYYSRTQBSA-N 487.716 5.494 0 40 JKAB C/C(C=NNC(=O)CNc1ccc(I)c(C)c1)=C/c1ccc(C(C)C)cc1 8742360 QJIXQLGNCDPQPQ-BOGNRJJQSA-N 475.374 5.340 0 40 JKAB O=C1C[C@H](/C=C/c2ccccc2)Cc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ncc21 8758922 NAYOXRWTGKPNEX-SQUSKLHYSA-N 478.518 5.281 0 40 JKAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCc3c[nH]c4ccc(Cl)cc34)c(C)c12 8878982 JQEKJROYSUPBGO-UHFFFAOYSA-N 462.933 5.501 0 40 JKAB biogenic O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(-c2cccc(Cl)c2)o1 8898976 XETOEHFWQMNWKJ-UHFFFAOYSA-N 499.806 8.436 0 40 JKAB O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccc(-c2ccc(Cl)cc2)o1 8900178 MSJQMFVYRSSHEU-UHFFFAOYSA-N 494.732 6.818 0 40 JKAB Cc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)=NC1=O 8943671 IEOPBFXROMLFJZ-UNMCSNQZSA-N 492.988 5.419 0 40 JKAB CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]4OC(=O)[C@@]3(CCC4(C)C)CC[C@]21C 8951842 NJVHLJAPSJFFSB-OCLYLTDGSA-N 454.695 6.972 0 40 JKAB biogenic COc1cc(C2=C/C(=C3/N=C(c4ccc(Cl)cc4)OC3=O)c3ccccc3O2)cc(OC)c1OC 9129043 QURXWULLDOZIBC-CLCOLTQESA-N 489.911 5.514 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(Br)c2)c1 9209663 LOGQOUNJFARNPP-OAQYLSRUSA-N 461.315 5.317 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)C1CCN(C(=O)c2cccs2)CC1 9217451 PWTMBOQCIWJYHJ-UHFFFAOYSA-N 484.625 5.112 0 40 JKAB COc1c(Cl)ccc2c(Cl)c(C(=O)NCC(=O)Nc3cccc(C(F)(F)F)c3)sc12 9225842 QWNOBXAZWVAWOT-UHFFFAOYSA-N 477.291 5.604 0 40 JKAB CCc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1 9238372 QHMVLKWYBWEVFG-YADHBBJMSA-N 459.550 5.044 0 40 JKAB CSc1nc(NCc2cccnc2)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 9308082 MFUWHGMFGGWWGJ-UHFFFAOYSA-N 479.675 6.018 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@@H]3c2ccccc2)cc1OC 9345427 LNKGJVMMESCVQA-LOSJGSFVSA-N 484.581 5.577 0 40 JKAB COc1ccc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2cccc3ccccc23)cc1 9348243 BEHJXVIMCCABSM-UHFFFAOYSA-N 455.897 6.528 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2ccc3ccccc3c2)c2ccccc12)NC1CCCCC1 9391985 FACRODBXZJEBJO-UHFFFAOYSA-N 485.653 5.766 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(Cl)cc1Cl 9464289 NXPWVBOVNHOEJO-FMCGGJTJSA-N 497.403 5.741 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(C)c5C)CC4)ncnc32)cc1 9531116 RXPXOJNJBYBTMV-UHFFFAOYSA-N 489.623 6.040 0 40 JKAB Cc1csc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)n1 9571021 UBRTVRKWBXGTJV-UHFFFAOYSA-N 455.996 5.007 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9592165 ZRWMQWCUKUEPFR-UHFFFAOYSA-N 499.596 5.492 0 40 JKAB Fc1ccc(-n2cc(-c3ccccc3)c3c(N4CCC(Cc5ccccc5)CC4)ncnc32)cc1 9608159 ZFJCSWSXBHNLHE-UHFFFAOYSA-N 462.572 6.686 0 40 JKAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 9670359 NVBKGPJBIHPVJZ-UHFFFAOYSA-N 451.331 5.346 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1nc(-c2ccc(F)cc2)cs1 9712206 DWCJGAWYOZMUJR-UHFFFAOYSA-N 465.579 5.197 0 40 JKAB Cc1ccc(-n2c(SCc3nnc(-c4ccc(Cl)cc4)o3)nnc2-c2ccccc2)cc1 9768168 HLFTXIPVTHPANB-UHFFFAOYSA-N 459.962 6.238 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(CC)c4ccccc4)cc3)no2)cc1 10232770 YLHSHKFYICZIIX-UHFFFAOYSA-N 491.569 5.208 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1C 10442971 IOSWZQCQQRPOFQ-UHFFFAOYSA-N 494.613 5.007 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc3ccccc3oc2=O)cc1 11758393 MJNLSJBDFXVRJO-UHFFFAOYSA-N 454.438 5.052 0 40 JKAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)Cc3cccc4ccccc34)c3ccccc32)CC1 12226135 RGWHHPQLSBLUBF-UHFFFAOYSA-N 460.599 5.027 0 40 JKAB Brc1ccc2nc(-c3ccccc3)cc(-c3nn4c(Cc5ccccc5)nnc4s3)c2c1 12273744 VGCPAANJHOIFSZ-UHFFFAOYSA-N 498.409 6.421 0 40 JKAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)CC1=O 12547098 JCXOBFMLVVSEOL-RBUKOAKNSA-N 487.566 6.201 0 40 JKAB COc1ccc(NC(=O)N(CCc2cccc(C)c2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 12705310 QTNDXVANFAXIIC-UHFFFAOYSA-N 469.585 5.739 0 40 JKAB O=C(Nc1ccnn1Cc1ccc(Br)cc1)c1cc(C2CC2)nn1-c1ccccc1 12753069 QKQFRFYOVKFUCU-UHFFFAOYSA-N 462.351 5.009 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc(OCc3ccc(Br)cc3)cc(O)c2C(=O)O1 12868112 CQZRVARHTUUNMB-GALSZHCDSA-N 487.390 6.216 0 40 JKAB Cc1ccc(-c2cnc(CCC(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)o2)cc1 12975255 FCKAGNIHCIBNLQ-UHFFFAOYSA-N 479.886 5.352 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3 13018741 UJAZNDKMLVBCNR-HNNXBMFYSA-N 457.496 5.412 0 40 JKAB O=c1oc2c(Br)cc(Br)cc2cc1-c1nc(-c2ccc(Cl)cc2)cs1 13027793 KLEAHHFZWMZVHV-UHFFFAOYSA-N 497.595 6.762 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc3[nH]c4ccccc4n23)sc(C)c1-c1ccccc1 13072382 WMDMOSPKNYNITH-UHFFFAOYSA-N 491.598 5.155 0 40 JKAB CC[C@H](NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1ccc(C)cc1 13075513 IJUWKYKHJKALRN-YKSBVNFPSA-N 495.668 5.621 0 40 JKAB O=C(Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCC[C@@H]1c1cccs1 13100562 GVDLNXGBTKWQAF-HXUWFJFHSA-N 494.560 5.474 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(C2CCCCC2)o1)c1ccccc1 13115291 ABZHJKWJCNARGG-QGZVFWFLSA-N 464.591 5.339 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1 13120339 ULOZGDKQJPTYNV-LJQANCHMSA-N 470.598 5.253 0 40 JKAB COc1ccccc1N1CCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CC1 13130985 OMZIWHUYXZDSNX-UHFFFAOYSA-N 479.609 5.756 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CNc1ccc(N(CC)CC)cc1 13132024 BMXRJTGYFZURRN-UHFFFAOYSA-N 469.582 5.628 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](CC)c3nnnn3C3CCCCC3)cc2c1 13495676 NBZIICWRHVYYOW-VWLOTQADSA-N 490.608 5.165 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500715 PPCSEXTUJBGMIZ-DEOSSOPVSA-N 476.600 5.261 0 40 JKAB O=C(NCCCCNC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1 13756939 WAPJKOIIFSTACX-UHFFFAOYSA-N 462.394 5.448 0 40 JKAB biogenic O=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 13798774 UHMBQXUGTJTJJH-YVLHZVERSA-N 463.114 6.360 0 40 JKAB CCCCOCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12 13942360 CMCWTIMAIRUQOS-GDLZYMKVSA-N 452.598 6.895 0 40 JKAB COc1ccc(Br)cc1S(=O)(=O)NC[C@H](c1cccs1)c1c[nH]c2ccccc12 14066717 DCHJMBOPXDUWOB-KRWDZBQOSA-N 491.432 5.111 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc(C4CCCCC4)cc3)c2C(N)=O)C1 14273329 RYVCXUMHWLWLCB-IBGZPJMESA-N 468.663 6.063 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)ccc3O)nc2c1 14274629 ZEKNYYKVQGCXRB-UHFFFAOYSA-N 487.968 6.442 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1nc2cc(Cl)c(C)cc2s1 14275623 NIFQYAXAPHDJPW-UHFFFAOYSA-N 484.828 5.464 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1ccc2ccccc2c1 14275826 ZJTZMTOWONHWOP-UHFFFAOYSA-N 479.609 6.132 0 40 JKAB O=C(COc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 14361144 NIMRKGIUNVVZLD-UHFFFAOYSA-N 484.883 5.177 0 40 JKAB CSc1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 14411760 NXSLHJNNKQYHON-UHFFFAOYSA-N 481.426 5.549 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c1 15906802 LBEVGRXEHUVNES-UHFFFAOYSA-N 477.561 5.324 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(OCc3ccccc3)cc2)N1c1ccccn1 16736081 IRQCPITWAQZPIY-AREMUKBSSA-N 460.489 5.517 0 40 JKAB CCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OCCC(C)C)c(OCC)c1 16751935 SZHYBONHMPHBQP-RUZDIDTESA-N 463.574 5.962 0 40 JKAB CCOc1ccc(-c2nc(Cn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)c(C)o2)cc1OC 16840040 RDSSDTWWJHHIHZ-UHFFFAOYSA-N 484.556 5.199 0 40 JKAB CCOC(=O)c1c(C=O)oc2c(C)cc(OC(=O)c3ccc(Cl)cc3)c(Br)c12 17297452 UTKRVJYUFDNYEC-UHFFFAOYSA-N 465.683 5.366 0 40 JKAB O=C(NCCc1cccs1)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 17909768 CAQFLSJAESMGJQ-UHFFFAOYSA-N 488.940 5.194 0 40 JKAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)c1cccc(NC(=O)OCC)c1 18004618 WIZJSQXLJAVTHG-UHFFFAOYSA-N 452.338 5.053 0 40 JKAB FC(F)(F)c1cccc(Cn2c(Sc3nnnn3-c3ccccc3)nc3ccccc32)c1 20030712 CHVNYUKYWOUBQQ-UHFFFAOYSA-N 452.465 5.230 0 40 JKAB CCOC(=O)c1ccc(NC(=O)N[C@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)cc1 20168958 NDVBBJRMWHAKMQ-OAQYLSRUSA-N 476.920 5.478 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)c3nc(-c4cccs4)cc(C(F)(F)F)c23)cc1 20439900 IAQDOVMVVWRZIG-UHFFFAOYSA-N 451.473 6.843 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C)c1ccccc1 20489549 PXMGXTMSWWBHDU-MHZLTWQESA-N 470.594 5.624 0 40 JKAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)o2)c1 20759858 JBNONMUBMAQSQV-UHFFFAOYSA-N 466.346 5.339 0 40 JKAB COc1cccc2cc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCN(C)C4)oc12 20885941 QCXQVDAMTLWUTR-UHFFFAOYSA-N 475.595 6.020 0 40 JKAB COc1ccc2oc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3)nc2c1 21595721 DSZQEYHSMQRTJL-UHFFFAOYSA-N 481.346 6.062 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Br)c(OCc2ccccc2)c(OCC)c1 22109786 MBXAHOCNHNXAPP-UHFFFAOYSA-N 477.428 5.377 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 22277383 DHOOGZRVUJLZJL-UHFFFAOYSA-N 492.519 5.165 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)cc1 22706864 WFESHXQKNUSIQZ-NRFANRHFSA-N 470.613 8.220 0 40 JKAB CCN1CCN([C@@H](c2ccc(Cl)cc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 23292187 ABCWPAYXMRAIMG-DEOSSOPVSA-N 468.066 5.998 0 40 JKAB C[C@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(=O)N(C)Cc1cccc(F)c1 24093188 HLPCHFUDCPFIPY-MOPGFXCFSA-N 499.631 5.232 0 40 JKAB Cc1cc(OCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nc2ccccc12 25390598 VGRFNIZYGZDGLO-UHFFFAOYSA-N 479.458 5.832 0 40 JKAB O=C(N/C(=C(\Sc1nc2ccccc2o1)c1ccccc1)N1CCOCC1)c1ccccc1 27529786 KGPUWKVKQKTGMZ-WCWDXBQESA-N 457.555 5.008 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccc(C)cc3)c3c4n(c(-c5cccc(C)c5)cn24)CCCC3)cc1 27643006 DIZDWJCNJXMZTQ-UHFFFAOYSA-N 473.620 7.589 0 40 JKAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 30754959 PKKAUOZPYMCAAJ-LJQANCHMSA-N 452.576 5.073 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2N=C(c3cccc(Br)c3)C[C@@]2(O)C(F)(F)F)cc1 32101424 JMUUXDMIIOCXFC-HXUWFJFHSA-N 469.301 5.248 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1 32115112 LXTINKYADZIQGA-BJMVGYQFSA-N 452.888 7.202 0 40 JKAB CCOc1cccc([C@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2CCc2ccccc2)c1 32593669 HNVKTQVBGBNWBW-MHZLTWQESA-N 451.570 5.582 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccccc1F 32616807 DBURNLCYODAGJR-RUZDIDTESA-N 471.963 7.090 0 40 JKAB Cc1ccc(SCCNC(=O)CSc2nc(-c3cc(Cl)ccc3Cl)n[nH]2)cc1 32739534 IYHVXAOUTBGBHP-UHFFFAOYSA-N 453.420 5.088 0 40 JKAB O=c1[nH]c(CSCc2nc(-c3ccccc3Cl)no2)nc2scc(-c3ccc(F)cc3)c12 32778771 YHITVMLZFSSJGK-UHFFFAOYSA-N 484.965 5.928 0 40 JKAB Cc1ccccc1C(=O)N1CCC(C(=O)N2CCc3sccc3[C@H]2c2cccs2)CC1 32781488 FYHSRRHCPOQYSL-QHCPKHFHSA-N 450.629 5.145 0 40 JKAB Cc1cccc(-c2noc(-c3cn(Cc4ccc(NS(=O)(=O)c5cc(C)ccc5C)cc4)cn3)n2)c1 32974780 VCBDSWPQVRRGNW-UHFFFAOYSA-N 499.596 5.374 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OC 33726295 KOKQGMVWOVPXBT-QAIWHXNASA-N 475.994 5.950 0 40 JKAB COc1cc(C(=S)N2CCCCC2)cc(Br)c1OCc1ccc(Br)cc1 34695251 RRWOZOYYIMNNGA-UHFFFAOYSA-N 499.268 5.961 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O)Nc1ccc(F)cc1F 34869660 VCHIYWNQJJRFAO-SSDVNMTOSA-N 498.482 5.358 0 40 JKAB CC(C)C[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S 35039783 KHRNSDMUTITVRM-GESOSKEOSA-N 470.399 5.954 0 40 JKAB O[C@H](CNCC1(N2CCCCC2)CCCCC1)COC(c1ccc(F)cc1)c1ccc(F)cc1 39945626 RRTHZNDSKOOBFW-AREMUKBSSA-N 472.620 5.210 0 40 JKAB Cc1sc(NC(=O)c2ccccc2Br)nc1-c1ccc(Br)cc1 40967513 LTZGVJITXBPNRU-UHFFFAOYSA-N 452.171 5.896 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1cn(Cc2ccc(NC(=O)CC3CCCCC3)cc2)cn1 49421875 TYOWSIACYRSPQQ-UHFFFAOYSA-N 464.997 6.054 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](NCc1c(C)nn(-c2ccccc2)c1C)c1ccccc1 57323116 IIZAUMMBMKOFFD-HHHXNRCGSA-N 454.574 5.357 0 40 JKAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)[C@@H](C)Sc3ccccc3Cl)n2)cc1 59368014 GURVUDHEJCRTOH-ZIAGYGMSSA-N 460.024 5.780 0 40 JKAB O=C(CCc1ccccc1)Nc1ccc2nc(SCC(=O)c3ccc(F)cc3)sc2c1 59489718 GHPPLPZCVQPWKB-UHFFFAOYSA-N 450.560 5.982 0 40 JKAB C[C@H](Oc1ccccc1)C(=O)Nc1ccc(N(Cc2ccccn2)C(=O)[C@@H](C)Oc2ccccc2)cc1 62587443 YVILWYKNAWASPU-XZOQPEGZSA-N 495.579 5.488 0 40 JKAB COC(=O)COc1cc(-c2ccc(Cl)cc2)nc2ccc(NC(=O)c3cccc(F)c3)cc12 65034031 ATPXCRHBPNKFME-UHFFFAOYSA-N 464.880 5.498 0 40 JKAB O=C(CCc1nc(-c2ccsc2)no1)N1CCCc2cc(Br)cc(Cl)c21 72274428 MDOSWROLMWJHTQ-UHFFFAOYSA-N 452.761 5.126 0 40 JKAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3cc(-c4ccccc4)nn32)ccc1O 72332717 ZKIHBZOICPNQQD-AREMUKBSSA-N 452.514 5.192 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 95949907 RZAKJRHDNDQBMI-PZEVSAETSA-N 478.721 7.310 0 40 JKAB O=C(CSc1nnc(C2CC2)o1)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 96892615 PTECMDPURARXSD-QPIRYSJOSA-N 470.598 5.862 0 40 JKAB CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 101041240 VQZSFLRIFPUOGK-XJUOHMSHSA-N 467.352 5.607 0 40 JKAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)[C@H]1C[C@H]2CC[C@H]1C2 102261298 KABIDZPHCUMJDC-LMRQPLJMSA-N 473.447 5.410 0 40 JKAB Cc1ccc(C)c(NC(=O)C(=O)[C@H](C(=O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c1 102941057 KDVUAQJLFSKMCS-LSYYVWMOSA-N 477.516 5.375 0 40 JKAB COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(C)C)cc(OC)c1OC 103912779 FTCPOPPCPIZJSZ-RUZDIDTESA-N 478.589 6.161 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccccc3-c3nn4c(C)nnc4s3)o2)cc1C 107706771 QWBLUFNTLKFCSD-UHFFFAOYSA-N 488.598 5.165 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(Cl)cccc3Cl)C2=O)cc1Cl 108057622 SKMMJLSSLYXHIY-LZYBPNLTSA-N 471.749 5.330 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1Cl 108208496 WBUOPVBWTIUHFJ-UHFFFAOYSA-N 472.972 7.070 0 40 JKAB COc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1cccc(F)c1 108267451 LDQHQWNNYRKXHA-UHFFFAOYSA-N 497.735 6.283 0 40 JKAB CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4c(Cl)cccc4Cl)o3)S2)cc1 110707094 BZPBUSKOWMMDEF-STZFKDTASA-N 486.424 6.991 0 40 JKAB COc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1 138522106 XLQDNXPFFQPCHW-UHFFFAOYSA-N 458.297 5.029 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222403094 MZFFXFXBHIQUQS-RUZDIDTESA-N 485.628 5.221 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 222588539 LVIPHFZYWQCAPY-AREMUKBSSA-N 495.088 5.844 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)NCc3cccc4ccccc34)cc2)S(C)(=O)=O)cc1 222844985 OEIRQLYWUJOGAR-UHFFFAOYSA-N 458.583 5.044 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222933103 IFYXHUFDHXHJNX-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223293859 VOAPLQRVKJHEFB-PXDATVDWSA-N 479.020 5.274 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 223308510 IACOJQCCWIXISA-SANMLTNESA-N 463.021 5.276 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 223594749 VLUMFZRXEDCTKQ-IBVKSMDESA-N 481.011 5.576 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223826698 YJJZSJMJOIEPRO-RRPNLBNLSA-N 483.641 5.514 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223899209 OTZVGJJGLAVURE-INIZCTEOSA-N 497.463 5.842 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 223905961 MJTYJJUZRXARKM-JWQCQUIFSA-N 457.578 5.255 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223961634 AKHWKPRZDCMZRI-HNNXBMFYSA-N 487.880 6.073 0 40 JKAB COc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1COc1ccccc1 224090704 LWENLDIFORZJLR-UHFFFAOYSA-N 492.619 5.822 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1c1ccccc1 224176328 RXSIJXZCFKYPER-XZOQPEGZSA-N 475.415 5.812 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1C 224261339 TWCHYHZVGZGPKW-LOSJGSFVSA-N 477.008 6.459 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)c1 224286706 JTDPJAFNXOXAJR-CLJLJLNGSA-N 482.609 5.453 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1CSc1ccc(Cl)cc1 224348845 PXSDUSCEIGJASW-UHFFFAOYSA-N 487.235 7.853 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccccc1 224362879 BRBIQEILVRGJBX-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 224363071 WUIVGVZDIQBLIN-QHCPKHFHSA-N 477.045 5.579 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 224367797 INFVGOCYQOSOKR-DEOSSOPVSA-N 456.627 5.234 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224479012 YFPNJOKYGRCYRH-ZEQRLZLVSA-N 489.984 6.179 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 224625218 UPJGXBHWOLHEDG-FQEVSTJZSA-N 450.604 5.466 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 224738731 ZKUISATTXBDPIN-AREMUKBSSA-N 460.643 5.334 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc3ccccc23)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224800807 UXGJHDSUUUAEIM-UHFFFAOYSA-N 492.572 5.596 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2c(C)cccc2C(C)C)S(C)(=O)=O)cc1 224859358 HMZOZANQNRFAMV-QFIPXVFZSA-N 472.695 6.031 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2Cl)c(C)c1 224869594 IIWAJVZOQSUZHQ-UHFFFAOYSA-N 498.910 5.909 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224892845 GFDBXUUZURFEHC-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 224940318 KNHAFGBOUDWHLL-NDEPHWFRSA-N 471.626 5.703 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 224971257 AAPCJSTUAOXXSQ-HNNXBMFYSA-N 471.425 5.309 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225100403 CASKDZBWGDGXOK-NRFANRHFSA-N 467.462 5.560 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225214719 INGHEUGZJFTCFD-QFIPXVFZSA-N 465.421 5.486 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225333248 JJDQGDXGJYQBNX-HXUWFJFHSA-N 490.258 6.176 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(C)c1 225350480 VIUAMIUPFDSJEI-AREMUKBSSA-N 482.690 5.493 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 225370730 JYLVYDXAQYYGJT-SANMLTNESA-N 485.068 5.798 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225609062 FSOAAYWJCLCJBS-NLFFAJNJSA-N 457.058 6.118 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 225632085 GJGWZQYZVIGEGV-CYBMUJFWSA-N 492.230 5.621 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225745794 QTFFYHATIXHWAE-SANMLTNESA-N 497.466 5.948 0 40 JKAB Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c(Br)c1 227148262 FBTDRSONJNBLDR-XBXARRHUSA-N 452.135 6.250 0 40 JKAB C[C@@H]1CCCCN1CC(=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 245285554 XNSULRDAZVJFJG-XBXXPFBDSA-N 496.482 6.991 0 40 JKAB C[C@@]1([C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](OC(=O)c6ccccc6)CC[C@]5(C)[C@@H]4CC[C@@]32C)CCC(=O)O1 253598099 RVZSDYIRDJLCRT-WLLMKTSGSA-N 476.657 6.887 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2nc1O)C(=S)N[C@H](C)c1ccccc1 253616930 XYVQEATUUZJMBO-PXDATVDWSA-N 476.690 5.479 0 40 JKAB Cc1cc(OC[C@@]2(CC(N)=O)CCCN(C(=O)C3(c4ccc(F)cc4)CCCC3)C2)ccc1Cl 257203603 AQVKPDQUQIQCKZ-AREMUKBSSA-N 487.015 5.163 0 40 JKAB O=C(c1ccc(CN2CCOCC2)cc1)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257204129 ATDILOMCEXAQML-DEOSSOPVSA-N 498.549 5.295 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cc(F)cc(F)c2)Cc2ccccc2Cl)C1 257233120 GNXDKKXYOAISEV-JWQCQUIFSA-N 486.946 5.002 0 40 JKAB CCOc1ccccc1-c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)[nH]n1 257236047 HAOSNGQRVBZTJY-IBGZPJMESA-N 474.536 5.213 0 40 JKAB Cc1cc(C)n(CCCC(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)n1 257252970 JWYNAXRYUBGNOK-OAQYLSRUSA-N 459.516 5.443 0 40 JKAB CCOc1ccccc1-c1cc(-c2cc(Cl)ccc2OCC(=O)O)nn1CCc1ccccc1 257303545 SHQRZAMJDCUVFY-UHFFFAOYSA-N 476.960 5.975 0 40 JKAB CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC(Cc3cccc4cccnc34)CC2)CC1 257312081 UMKKXGAWGFVOKY-UHFFFAOYSA-N 459.609 5.110 0 40 JKAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@H](CC)N32)cc(Br)c1OC 260778615 RUVFSRKXUBWRSG-ZOCIIQOWSA-N 462.413 5.231 0 40 JKAB CC[C@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260917401 DFCDJOMHGFPQJS-OXQOHEQNSA-N 471.450 5.341 0 40 JKAB O=C1CS[C@H](c2ccc(OCc3ccc(F)cc3)c(Br)c2)N1c1ccc(Cl)cc1 408557504 OGCNDSYRJMXVMI-JOCHJYFZSA-N 492.797 6.599 0 40 JKAB CC(C)Oc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 408614918 JSBIEOAECZUJDO-UHFFFAOYSA-N 493.412 5.615 0 40 JKAB O=C(O)/C(=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)Sc1nc2ccccc2[nH]1 408634421 QZOIBWDTQZUULM-KSEXSDGBSA-N 494.403 7.091 0 40 JKAB CSc1nc(N2CCCC2)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)sc2n1 408636913 WAJCDKWKLHPJAA-UHFFFAOYSA-N 452.649 5.108 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CC1=O 408637529 AEUZBWJSKHJKEQ-QGZVFWFLSA-N 450.922 5.441 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 408644519 GHQSLIGLYZZNFZ-UHFFFAOYSA-N 479.363 6.621 0 40 JKAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2cc(Cl)c(Br)cc2C)c1 408661790 CREBTEUYFYQLJA-UHFFFAOYSA-N 495.801 5.318 0 40 JKAB CC12c3ccccc3C(C)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 408732810 ZOSBSHOPGWKJRB-URFUVCHWSA-N 458.355 5.194 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4F)c(OC)c3)N(C)C2=S)cc1 409047434 MOKHSJUAOJKFPZ-HAHDFKILSA-N 492.572 5.416 0 40 JKAB O=C1Nc2ccccc2S/C1=C/c1ccc(-c2cc(Br)ccc2Br)o1 409097304 IDDFFTOZRUVTHF-VCHYOVAHSA-N 477.177 6.557 0 40 JKAB C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21 409135852 RGZMSKUNEWNTTG-YNJLWJOVSA-N 491.588 5.418 0 40 JKAB COc1ccc2ccc(OC)c(C[C@@H]3SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)c2c1 409147586 XTENHBPLWAGVNO-NRFANRHFSA-N 476.381 5.971 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC 409156703 GSRQZHWOXFHEKY-HMAPJEAMSA-N 468.575 5.166 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)o2)cc1 409162807 IEANGUDANJMOOX-UNOMPAQXSA-N 484.986 6.068 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2Cl)n1C 409175442 RLUWBRVCCWBAOL-ZDUSSCGKSA-N 451.379 5.301 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3c(OCc4ccc(F)cc4)ccc4ccccc34)C2=O)cc1 409229955 AGFHTAYYNIATHL-WGOQTCKBSA-N 466.512 5.959 0 40 JKAB CCc1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1cc(C)ccc1OC 409389862 QBOCBBAVYQPTFZ-UHFFFAOYSA-N 466.603 5.017 0 40 JKAB C[C@H]1Oc2ccccc2CCCCC2(CCN(Cc3cc4ccccc4n3C)CC2)CNC1=O 643563749 REXFGEXQMZHVDW-JOCHJYFZSA-N 459.634 5.071 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc4ccccc4n3)CC2)C1 643578619 HQHOYCWQAVOGGM-UHFFFAOYSA-N 499.699 6.221 0 40 JKAB COc1c(-c2ccccc2)cc(-c2ccccc2)c(OC)c1-c1cccc2c1P(C(C)(C)C)CO2 1772768977 QNPLZIHZHBJCJB-UHFFFAOYSA-N 482.560 7.960 0 40 JKAB O=C(O)c1cccc(-c2ccc3c(c2)[C@H](N2CCC[C@H]2c2n[nH]c(Cc4ccc(F)cc4)n2)CCC3)n1 2037879689 LOMOTZSWEAJLRN-FTJBHMTQSA-N 497.574 5.509 0 40 JKAB CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@H](O)C[C@@]12C 2061000765 SHCBCKBYTHZQGZ-LFCVZSJOSA-N 476.742 5.471 0 40 JKAB Cc1nn(Cc2ccc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)o2)c(C)c1Cl 670488 DWPKTVHTWOEBIG-UHFFFAOYSA-N 475.998 5.552 0 40 JKAB COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(OC)cc2)C[C@H]3C(F)(F)F)cc1 675004 AFQMQULOBASPDE-MSOLQXFVSA-N 494.901 5.144 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)cc3n2)cc1 848996 PRERIDNFYKPMOT-UHFFFAOYSA-N 493.350 6.638 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 865990 DLOHJIAZUIGOCV-IRXDYDNUSA-N 454.374 5.815 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2ccc(F)cc2)c1C 871453 XCNRLPNTWVDDLJ-UHFFFAOYSA-N 460.914 5.069 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)c1 875863 ACOQBFWIYQIFOF-UHFFFAOYSA-N 496.013 6.532 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccccc3OC)C3CCCCC3)cc2c1 879962 ZPTZIWQAKOVXII-UHFFFAOYSA-N 451.592 5.077 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O 894896 SEQATHKUEMORPF-UHFFFAOYSA-N 485.609 5.527 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccccc1Br 907417 ZZNIYQQTXRUGEZ-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)c1C 919742 PIZOZSGHLBWBOI-GHTZIAJQSA-N 498.509 5.559 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)cc1OC 976603 ZZIPIDIDVUKTRW-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3ccc(Cl)cc3)c(C(=O)Nc3cccc(C)c3C)sc2n1 1320817 KRILDZZDIATGIP-UHFFFAOYSA-N 495.004 5.483 0 40 JKAB Cc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(Cl)cc2)cc1 1333114 QUCXKHGHISQINH-DEOSSOPVSA-N 474.923 5.604 0 40 JKAB CC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 1335340 WSICSTIOJVLZGS-UHFFFAOYSA-N 488.609 5.047 0 40 JKAB O[C@H](c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1)[C@H]1CCCCN1 1568014 QFSFJKOAOYSRNK-NFBKMPQASA-N 480.452 6.629 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1ccc(O[C@H](C)C(=O)OCC)cc1 1785555 ONEYHCBNTMQSLO-QGZVFWFLSA-N 481.570 5.483 0 40 JKAB Cc1ccc(C)c(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)c1 1789755 VGDSEBGXFRDQJG-UHFFFAOYSA-N 467.059 6.889 0 40 JKAB CC(=O)N(CC[C@H](c1ccc(C)cc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC(C)C)cc1 1827833 QSAUDJHNRXGUEM-WJOKGBTCSA-N 473.657 7.140 0 40 JKAB biogenic CCC(=O)N(CC[C@H](c1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(OC(C)C)cc1 1843634 HBYXWPJGCVXNIN-AREMUKBSSA-N 459.586 6.163 0 40 JKAB biogenic CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)c1cccc2ccccc12 1895312 ABNKKQAYDVAUIX-UHFFFAOYSA-N 457.595 7.295 0 40 JKAB CC(C)COC(=O)[C@H](C)Sc1ncnc2scc(-c3ccc(Br)cc3)c12 1911914 XPQLEHXSCXEXHY-LBPRGKRZSA-N 451.411 5.801 0 40 JKAB CCOc1ccc(OCC)c(S(=O)(=O)Oc2ccccc2C(=O)Oc2ccc3ccccc3c2)c1 2060610 FLGDIEYPGKEEDA-UHFFFAOYSA-N 492.549 5.624 0 40 JKAB COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccc(C)cc23)cc1 2078754 FPRHBEMHIQPLFT-UHFFFAOYSA-N 490.353 6.021 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 2209431 AFWXVGVLMNSEKH-UBFVSLLYSA-N 488.465 5.910 0 40 JKAB COc1cc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2219637 GLNKTBMYPGVRME-DEOSSOPVSA-N 475.928 5.523 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(OCc2ccccc2)cc1 2221619 CZHBTJAWEIIZPY-HCXPYDJZSA-N 457.529 5.662 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3nc(-c3ccccc3Cl)n12)CCCC4)c1ccccc1 2229388 ZCXAEHSAYOLDQS-UHFFFAOYSA-N 491.041 6.513 0 40 JKAB O=C(C[C@H](c1ccccc1)c1cc(Br)ccc1O)NCC1(c2ccccc2)CCCC1 2253209 QWWXNEJLFHYGLL-HSZRJFAPSA-N 478.430 6.305 0 40 JKAB CCCCCSc1nc2c(c(=O)n1-c1cccc(OC)c1)C1(CCCCC1)Cc1ccccc1-2 2293256 UERJOHFZAGIHLZ-UHFFFAOYSA-N 474.670 6.948 0 40 JKAB CCc1ccc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2Cc2cccnc2)cc1 2324308 GYNUGSXZZDZUJU-RUZDIDTESA-N 458.949 5.447 0 40 JKAB CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Br)cc1)N(c1ccc(C)cc1)C(=O)C2 2406538 HCQZCBHCVLSTOL-AREMUKBSSA-N 480.402 6.234 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 2411158 IIHXSSBKWKIAGX-FQEVSTJZSA-N 482.945 5.287 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cc(Cl)ccc1Cl 2594649 KACPOSMSCFYRNQ-UHFFFAOYSA-N 462.324 5.739 0 40 JKAB CCOc1ccc(S(=O)(=O)c2cn(Cc3cc(C)ccc3C)c3ccc(OCC)cc3c2=O)cc1 2687992 AFBGLCQQXKRNDC-UHFFFAOYSA-N 491.609 5.297 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccc(F)cc3)nc1SCC(=O)Nc1ccc(F)cc1)O2 2691508 FVGAAPJPRSMVFT-UHFFFAOYSA-N 475.520 6.158 0 40 JKAB COc1cc2c(=O)c(C(=O)c3ccc(Cl)cc3)cn(Cc3ccccc3F)c2cc1OC 2691850 XPJVYHTXBCLTGW-UHFFFAOYSA-N 451.881 5.091 0 40 JKAB CCOc1cc(C(=O)Nc2scc(-c3ccc(C)c(C)c3)c2C(=O)OC)cc(OCC)c1OCC 2889742 WDUCZWYXGZQSAY-UHFFFAOYSA-N 497.613 6.267 0 40 JKAB O=C(c1cc(-c2cccc3ccccc23)nc2ccccc12)N1CCN(c2ccccc2F)CC1 3214472 FPYSYCVZUUQTGI-UHFFFAOYSA-N 461.540 6.157 0 40 JKAB CC(C)c1ccc(Nc2nnc(SCC(=O)Nc3ccccc3C(=O)c3ccccc3)s2)cc1 3254188 ZWQLIAPEAOQKQP-UHFFFAOYSA-N 488.638 6.367 0 40 JKAB COc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 3346221 RPXMXQUVJREEBD-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB CC(C)OCc1c(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)oc2ccccc12 3389939 GOHWPQCFWXKLSD-UHFFFAOYSA-N 470.831 5.221 0 40 JKAB CCc1cc2oc(=O)cc(COC(=O)[C@H](C)SCC(=O)Nc3ccc(C)cc3)c2cc1Cl 3409542 SOUDUZLSHQAMBE-HNNXBMFYSA-N 473.978 5.121 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3cc(Cl)ccc3s2)sc(C(C)=O)c1C 3423363 LWMWCBWQLRNTDE-UHFFFAOYSA-N 469.009 5.430 0 40 JKAB COC(=O)c1c(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)sc2c1CCCCC2 3449820 IMUAMYOGOKMNLK-UHFFFAOYSA-N 477.582 5.195 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OCc3ccccc3)c2)s1 3643714 QPCIBWYZZWBRTB-QHCPKHFHSA-N 481.533 5.282 0 40 JKAB O=C(CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)Nc1cccc(C(F)(F)F)c1 3667194 PROLANFKQNJXTB-UHFFFAOYSA-N 493.514 5.777 0 40 JKAB O=C(O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O 5119211 BSFWVEBVKWTPOI-AREMUKBSSA-N 493.584 5.461 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccccc4OC)c(N)c23)cc1 6157189 RMSDNXAJEFNWDQ-UHFFFAOYSA-N 481.577 6.482 0 40 JKAB COc1ccc(/C=C/C2=NN(c3ccc(Br)cc3)[C@@H](c3ccc(OC)cc3)C2)cc1 6924743 RJUHOUWSYSKMTF-KOWYYGNUSA-N 463.375 6.487 0 40 JKAB Clc1ccc([C@H]2CC(c3cccs3)=NN2c2ccc(Br)cc2)c(Cl)c1 8431372 CADWHLLLYZUKRI-GOSISDBHSA-N 452.204 7.173 0 40 JKAB COc1ccccc1Nc1sc(C(=O)c2ccc(F)cc2)c(N)c1S(=O)(=O)c1ccc(C)cc1 8609729 KLERVSJEPAGLAM-UHFFFAOYSA-N 496.585 5.594 0 40 JKAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)NCc1ccc(-c2nc3ccccc3s2)o1 8704835 YRWGLZITRHISKR-UHFFFAOYSA-N 459.575 5.012 0 40 JKAB CCCOC(=O)c1ccc2nc(C)c(CN(Cc3ccccc3)Cc3ccccc3)c(O)c2c1 8717192 CNQOLNOFRIRXGY-UHFFFAOYSA-N 454.570 6.018 0 40 JKAB O=CN(Cc1ccco1)[C@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC[C@@H]2Cc3ccccc3C[C@H]2C1 8748900 GWZGSINBVRBAAK-DZUBSCBWSA-N 486.656 5.277 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1C 8832008 VGWWSXAKTGIDAF-UHFFFAOYSA-N 455.341 6.988 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1Cl 8833037 ZGDFUWMYZBRTJP-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(C)cc3)CC2=O)c1 8871404 IPPAHAVLIWBOKC-NRFANRHFSA-N 455.558 5.343 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1 8898910 VBFWNQWWXSBUDP-UHFFFAOYSA-N 489.427 8.041 0 40 JKAB CCC(=O)N1CCN(c2ccccc2NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)CC1 8901796 FIXAVDSOJPQWMR-UHFFFAOYSA-N 498.838 5.340 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1 8921484 DVZYIMFZBBYEOZ-JLCFBVMHSA-N 489.468 8.285 0 40 JKAB COCCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cccc(C)c1 8987342 FLOHOXSJLPYJON-CQSZACIVSA-N 465.406 5.326 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 9042802 ZWULDDKRWAEOCZ-AZGAKELHSA-N 475.430 7.297 0 40 JKAB COc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(Cl)cc4)=NN3C(=O)CCCC(=O)O)cc2c1 9043792 LEVUPIPVWBNAMN-NRFANRHFSA-N 486.355 5.483 0 40 JKAB Cc1ccc(C)c(CSc2nc(-c3ccc(Cl)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116464 CTTNYWPSBBAPJG-UHFFFAOYSA-N 490.028 6.598 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(Cl)c2C)cc1 9238050 POHCRIZQFUUEKP-VXKWHMMOSA-N 492.004 5.313 0 40 JKAB O=C(Cc1csc(-c2ccccc2)n1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 9244905 RLBMCCLFWZRDDY-UHFFFAOYSA-N 450.951 5.247 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)c3cccc(Oc4ccccc4)c3)o2)cc(OCC)c1OCC 9274832 MVCCXDFOTIVVMP-UHFFFAOYSA-N 489.528 5.977 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCc2ccccc2Cl)cc1 9309528 GKUCLUHCHJQREC-UHFFFAOYSA-N 451.979 6.109 0 40 JKAB CC[C@@H](c1nnc(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1-c1ccc(OC)cc1)N(C)C 9338516 IVPRRDYSEMNELQ-VGSWGCGISA-N 477.634 5.442 0 40 JKAB O=C1CCCN1CN(C(=O)c1cc(Br)ccc1Cl)c1cccc(C(F)(F)F)c1 9382106 GAKIPFUZJKQBEL-UHFFFAOYSA-N 475.692 5.348 0 40 JKAB Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)N3CCc4ccccc43)c3ccccc32)c1 9391919 ABVNCLNGHMBFMN-UHFFFAOYSA-N 483.637 5.370 0 40 JKAB O=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 9423978 XHECMAVYEAPHLM-AWEZNQCLSA-N 488.845 5.691 0 40 JKAB COc1cc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccccc2C)cc(OC)c1OC 9428395 XMQSQSNCLKSYRX-UHFFFAOYSA-N 472.541 5.018 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)N1CCCc2ccccc21 9518297 PGIKZHHIPOYPNS-UHFFFAOYSA-N 484.556 5.078 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)o1 9645316 HTHGRVLPIOJYAU-VXGBXAGGSA-N 452.363 5.410 0 40 JKAB COc1ccc([C@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1OC 9679154 SCXAFGCIUSJFSA-VWLOTQADSA-N 459.933 5.806 0 40 JKAB CCn1c2ccccc2c2cc(N[C@@H]3c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc21 9680390 ZAYXBKDEGMAADD-LJAQVGFWSA-N 461.565 6.590 0 40 JKAB OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 9730864 NTUVYKDKSDSLSQ-UHFFFAOYSA-N 463.621 6.414 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCC(C)C)c(C)c1 9751445 PUVMXSKILYXOTA-UHFFFAOYSA-N 463.603 5.845 0 40 JKAB Cc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)c1 9846232 XXIKTSYAEGRPAC-UHFFFAOYSA-N 463.990 6.707 0 40 JKAB COc1ccc(Cl)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 9858066 RRTJDYNOHKXFGA-UHFFFAOYSA-N 475.357 5.490 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)c1 9933754 FLHNNMDIIZCUCV-QGZVFWFLSA-N 489.530 5.693 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3ccc(F)cc3)sc2c1 11614331 SONXXIZUASEXCE-QHCPKHFHSA-N 486.524 5.999 0 40 JKAB Clc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@H](c3ccccc3)C2)c(Cl)c1 12377013 VIISMLGPIHBIJQ-QHCPKHFHSA-N 450.394 7.473 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C(=O)c2ccc(OC)cc2)cc1 12420411 DJXGIRPTLMNWEG-UHFFFAOYSA-N 461.905 5.162 0 40 JKAB CCc1ccc(-n2nc(-c3nc4ccccc4s3)c(N)c2C(=O)c2ccc(Cl)cc2)cc1 12566777 MJOPGTMQTPABFK-UHFFFAOYSA-N 458.974 6.178 0 40 JKAB FC(F)(F)c1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN23)c1 12575902 FGLPINCXWARKBB-YKSBVNFPSA-N 452.432 5.719 0 40 JKAB O=C(NC1CC1)[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)c1ccccc1 12825675 WOQWOOPHDKYIOY-JOCHJYFZSA-N 496.419 5.805 0 40 JKAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 12908596 GTHUKWODSOKPES-DVECYGJZSA-N 463.965 5.117 0 40 JKAB COCCn1c(SCC(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)nnc1-c1ccccc1 12924071 GAJKCWSTTZEVGB-UHFFFAOYSA-N 493.658 5.371 0 40 JKAB CC(C)[C@]12CC[C@](C)(O1)[C@@H](Oc1cccc(Cl)c1CNS(=O)(=O)c1ccc(F)cc1)C2 13401072 RQDFPMJEAUJJQG-RJGXRXQPSA-N 467.990 5.073 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1 13496683 LLKJXVDJMCGOGD-NDEPHWFRSA-N 487.550 5.822 0 40 JKAB Cc1ccc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498524 KMVUNUGYPFBROW-AREMUKBSSA-N 476.669 5.860 0 40 JKAB Cc1cc(=O)oc2cc(OC/C=C3\Oc4c(Cl)cc(Cl)cc4[C@@H]3N3CCCCC3)ccc12 13775357 QCWOXBCCTOTUSS-LAGHIGHYSA-N 472.368 6.291 0 40 JKAB O=C(NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1)c1ccc(Br)cc1 14273842 IPIBKWMSTKGXIR-UHFFFAOYSA-N 494.370 5.574 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)ccc3Cl)oc2c1 14275477 KPBKADNUZVMQAK-UHFFFAOYSA-N 494.016 6.618 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 14291016 AVNJCAVFGVJGKJ-UHFFFAOYSA-N 489.959 5.066 0 40 JKAB O=C(Nc1cc2c3c(c1)[C@@H]1CCC[C@@H]1CN3C[C@@H]1CCC[C@H]21)c1ccc(Br)cc1 15134444 PQKUDYPBYPMZIW-ALFLXDJESA-N 451.408 6.302 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Cl)c(Cl)c2)cc1 15305071 NXMOMXDYAAVUPA-UHFFFAOYSA-N 498.328 8.236 0 40 JKAB Clc1ccc(SCc2nc(NCC34CC5CC(CC(C5)C3)C4)c3c4c(sc3n2)CCC4)cc1 16044462 TUENPLZFDYKJKE-UHFFFAOYSA-N 496.145 7.754 0 40 JKAB Cc1ccc(CSc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc1 16758079 GXAZKATXJSLHMR-UHFFFAOYSA-N 456.014 7.650 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C)cc(NS(=O)(=O)c3ccc(C)cc3)cc12 16779618 FAYBVNBPUWVWDZ-UHFFFAOYSA-N 476.598 5.842 0 40 JKAB CCc1ccc(-c2csc3ncn([C@@H](CC)C(=O)Nc4ccc(Cl)cc4Cl)c(=O)c23)cc1 16897711 FKWPHZOEFMYSQP-FQEVSTJZSA-N 486.424 6.584 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3OC)CC2=O)c1 16902480 CVLFHHZXFQLLEH-FQEVSTJZSA-N 471.557 5.043 0 40 JKAB Cc1cc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)ccc1Cl 16902775 OASAXHPTHXIKKO-RBUKOAKNSA-N 493.966 5.098 0 40 JKAB COc1cccc(-n2c(SCc3ccc(Br)cc3)nc3c([nH]c4ccccc43)c2=O)c1 16960597 KOIISQWSQRZZKB-UHFFFAOYSA-N 492.398 5.930 0 40 JKAB CN1CCc2nc3sc4c(SCC(=O)c5ccccc5)ncnc4c3c(-c3ccccc3)c2C1 17155247 OFRZUACMEFUIND-UHFFFAOYSA-N 482.634 5.869 0 40 JKAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 17155999 ONPNSEXVOQGYPD-UHFFFAOYSA-N 468.594 5.122 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@H]1c1ccc(SC)cc1 19820830 KFPCLXDEOWEDLG-DQEYMECFSA-N 485.609 5.382 0 40 JKAB COc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1OCc1ccccc1 19889509 XPKQTHWUEQXJTJ-UHFFFAOYSA-N 481.434 5.355 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19936021 RXVUXAYYLKYXKJ-JOCHJYFZSA-N 492.519 5.105 0 40 JKAB Cc1ccc(Cc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1C 20196885 FECBXLQEYQJWEF-UHFFFAOYSA-N 455.889 5.680 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCCC(C)C)cc3c2)cc1Cl 20448194 AVQNDUAUAYICPL-UHFFFAOYSA-N 481.039 5.164 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CN2CCCc3ccccc32)cc1 20482284 QZGFBRSDIZSWPR-UHFFFAOYSA-N 464.634 7.184 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1ccc(OCC)c(OC)c1 20633424 QQCGDUFFEWPKCR-SANMLTNESA-N 469.541 5.433 0 40 JKAB FC(F)(F)c1cccc(-c2nnn3c2nc(NCCc2ccccc2)c2cc(Cl)ccc23)c1 20859557 DQYZIPWQPHNHKK-UHFFFAOYSA-N 467.882 6.271 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)c1 20894912 NGGVUHMVJXIOQK-UHFFFAOYSA-N 477.611 5.661 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(Br)c4)c3)oc2cc1C 21578935 FMMFBWLFYCVRTP-UHFFFAOYSA-N 494.414 6.309 0 40 JKAB O=C(c1cccc(Cl)c1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1 21796350 DRLPRJWDWWCDHO-UHFFFAOYSA-N 493.998 5.703 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2cccc(Br)c2)cc1 22276263 ZOJDJGCZLFWFMU-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=S)NC(=O)c2cc(Cl)ccc2Cl)cc1 22746125 JSNOXEWBXNZSCQ-UHFFFAOYSA-N 488.396 5.287 0 40 JKAB Oc1c([C@H](c2ccc(Br)cc2)N2CCCCC2)sc2nc(-c3ccco3)nn12 22852063 GXFVITVIZHGHNZ-INIZCTEOSA-N 459.369 5.094 0 40 JKAB CCN1CCN([C@H](c2ccc(Cl)cc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 23292190 ABCWPAYXMRAIMG-XMMPIXPASA-N 468.066 5.998 0 40 JKAB COc1cc(C(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)cc(Cl)c1OC(C)C 24276338 DKOTZPCEVGMEGG-UHFFFAOYSA-N 451.394 5.184 0 40 JKAB CCC(=O)c1ccccc1Oc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 25765745 RBCNUCJTFOVCTO-UHFFFAOYSA-N 459.571 5.576 0 40 JKAB CCCC(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(Br)cc4)cn13)CCCC2 27027141 LPWWUENINUCYJD-UHFFFAOYSA-N 495.848 7.810 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c(Cl)c1 30852481 OABXDQPPGNMYDY-UHFFFAOYSA-N 493.368 5.223 0 40 JKAB C1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@H](c2ccccc2)C(c2ccccc2)=N1 31740097 BMHHJGYDAZHKQN-DHUJRADRSA-N 473.619 8.925 0 40 JKAB CCOC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2ccccc2[C@H](C)CC)n1Cc1ccccc1 32829314 XKWNUBVXCXLZKO-RTBURBONSA-N 480.634 5.065 0 40 JKAB CN(c1ccsc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 33141792 NJDVNSDIBDSYEY-UHFFFAOYSA-N 474.913 5.498 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccc(F)cc2)cc1 33768065 WIXJBFACHXYIKW-UHFFFAOYSA-N 478.545 5.212 0 40 JKAB COc1ccc(/C=C2\C[C@@H]3[C@H]4CCc5cc(OC(C)=O)ccc5[C@H]4CC[C@@]3(C)[C@H]2OC(C)=O)cc1 36612206 XTWNDBCQIVBUMG-RDYIZIENSA-N 474.597 6.102 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)c2ccccc2)cc1 39266484 SEXDMKHRZIDUKE-UHFFFAOYSA-N 470.594 5.096 0 40 JKAB C/C=C(\C)c1cc(OC)c(C)c2c1Oc1c(COC)c(O)cc(/C(C)=C/C(=O)O)c1C(=O)O2 39559954 FKFOFXXPHBPYRQ-INOXDZRUSA-N 454.475 5.092 0 40 JKAB biogenic,in-vitro COc1ccccc1-c1nnc(SCCCc2nc(-c3ccncc3)no2)n1-c1ccccc1 40042712 QAQLRJJUIIRFFW-UHFFFAOYSA-N 470.558 5.113 0 40 JKAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)o2)ccc1C(C)C 40321233 YANJLKWLNQPDRR-UHFFFAOYSA-N 462.365 5.559 0 40 JKAB O=C(c1cc(F)c(F)c(F)c1F)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 40487525 OEEMHTKZNBDQSK-YVRINPPYSA-N 464.462 6.680 0 40 JKAB COc1cc(C(=O)Nc2cnc(C)n2-c2nc(-c3ccc(Cl)cc3)cs2)cc(OC)c1OC 41124346 POHZSSFJASPLPU-UHFFFAOYSA-N 484.965 5.236 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(OC(C)C)cc3)c2)cc1 44884667 IDBLQCGXMDMXMF-UHFFFAOYSA-N 458.967 5.489 0 40 JKAB O=c1c2ccccc2c(-c2cccs2)nn1CN(Cc1ccccc1Br)C1CC1 48343160 AISJRIZUZQBCGA-UHFFFAOYSA-N 466.404 5.510 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 49925501 GYIOORMMYFZKSI-TVNXZVQQSA-N 496.566 5.668 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3ccsc3c2=O)c(C)c1 57488587 SKWTWPKBCKGXIP-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB COc1cc(CN(C)Cn2nc(Nc3ccccc3F)sc2=S)ccc1OC(F)F 58160674 NVVPTCNUEKUJSP-UHFFFAOYSA-N 456.515 5.256 0 40 JKAB COC(=O)C1=NN(c2ccccc2)[C@]2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12 59406697 QUVCZVQCXUZQLZ-GDLZYMKVSA-N 494.641 6.576 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 59477612 FWKICNQNVSZGKU-UKTHLTGXSA-N 475.331 7.714 0 40 JKAB O=C(NCc1ccccc1F)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 65130915 PFQHZSBGCKXTIC-UHFFFAOYSA-N 491.954 5.124 0 40 JKAB CCOc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1 71328678 NBMQVDLEVVNIKS-HSZRJFAPSA-N 463.555 5.034 0 40 JKAB COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)Nc2ccccc2)[C@H]3c2ccc(OC)cc2)cc1 83937588 GNBYKUGSHREUBX-ZQXYEFRDSA-N 467.569 6.532 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1cccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c1 96116501 VLAWCJBDYSZVPE-JYFHCDHNSA-N 471.601 5.095 0 40 JKAB biogenic CCOc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(C)cc2C)cc1 101353300 YDYVYRJQXFOCFO-VBOOUTDYSA-N 471.557 5.337 0 40 JKAB COC(=O)c1ccc([C@H]2C3=C(O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 101395763 JFVDYLMPWBCMSI-HRFSGMKKSA-N 482.536 6.026 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4nc(C(F)(F)F)nn4[C@H](c4cc(F)cc(F)c4)C3=C(O)C2)cc1 102667563 UZXIHFNSOLVOFR-MPBGBICISA-N 476.405 5.649 0 40 JKAB COc1cc([C@@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccccc4Cl)nn32)ccc1O 102680005 SPIYXEAXRPEZKQ-OAQYLSRUSA-N 468.966 5.610 0 40 JKAB Brc1ccc(C2=NN3[C@H](c4ccncc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 102723574 GMGICLIWTLFINN-CTNGQTDRSA-N 485.179 5.849 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 103718525 QBTNFHJOACNOPO-VIFPVBQESA-N 462.558 5.401 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C1=O)Nc1ccccc1 106711122 OAWXUMNENFFAAL-UQQQWYQISA-N 497.576 5.395 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 107895605 WDHDOFUEFZICHI-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccccc3)[C@@]21C 123351223 UUJIBKBLRCGCFZ-OELUIJPVSA-N 496.688 6.343 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OC(C)C 214822914 NNGLPDOFHMFJJU-RGVLZGJSSA-N 466.386 6.416 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl 216393713 VUFDZWJVERRZPX-UHFFFAOYSA-N 461.008 5.565 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccc(Cl)cc2)c1 222559383 JYLAFXIIZPPRMA-JCMHNJIXSA-N 454.979 5.062 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 222703383 OOICRBFHQAWILW-FQEVSTJZSA-N 455.813 5.521 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223122063 DNKGSRFBOCEENN-SANMLTNESA-N 494.632 5.552 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1C(C)C 223274776 JTJQAVHQCXWORH-JOCHJYFZSA-N 494.657 5.508 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2ccc(C)c(Cl)c2)cc1 223411417 LKZUOXRTUWQWPW-QFIPXVFZSA-N 499.076 5.955 0 40 JKAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223436844 SAYXYFPFGJWCGG-MHZLTWQESA-N 479.020 5.651 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 223676258 AJRUIBUWFFBUNO-DEOSSOPVSA-N 454.680 5.301 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 223776941 GAMGHHHUMCPQOR-DNQXCXABSA-N 496.419 6.834 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 223836454 CJNZUIZCMRMCLJ-INIZCTEOSA-N 453.435 5.337 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 223906281 LFQGHQWZKWDQIN-DQEYMECFSA-N 457.578 5.255 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223913561 YBKAYHIFNYCQIZ-UIOOFZCWSA-N 489.044 6.547 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223937306 SCSISRWAQNUSCE-QGZVFWFLSA-N 463.405 5.157 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224143803 INIZJNIKMVUMRY-VWLOTQADSA-N 450.623 5.229 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 224157871 NEFGJPXJORHBJT-DEOSSOPVSA-N 473.082 5.997 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 224347371 MMQQTMPTBRYHLA-MRXNPFEDSA-N 485.452 5.555 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 224377761 ZGUPQENNLKQFSN-FTJBHMTQSA-N 482.609 5.871 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Br)s2)N1c1ccc(Cl)cc1 224453817 IPDDRBJMGBGZKZ-DLBZAZTESA-N 450.814 5.736 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1COc1ccccc1C(C)(C)C 224516077 HHUDKYCZQMKZGE-UHFFFAOYSA-N 460.574 6.173 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1COc1ccc(Cl)c(C)c1 224549441 FOWWIKCHINGLES-HXUWFJFHSA-N 451.994 6.377 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224664592 CFNHXQJIWSNBBP-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1CSc1ccc(Cl)cc1 224676190 OIOLHZHDPULISJ-UHFFFAOYSA-N 462.398 6.945 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccc(C)s3)cc2)cc1 224726937 KEWFBUSRKURQJO-JWQCQUIFSA-N 473.623 6.430 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 224972908 ICHKJBRQECXTAV-VWLOTQADSA-N 466.984 5.186 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 225056189 MZVKAGPBZQZWPU-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 225195010 UFPOXASDOCRYCP-IAGOWNOFSA-N 495.845 5.122 0 40 JKAB CCc1nc2ccc(NC(=S)N[C@@H](CC(=O)O)c3ccc(Cl)cc3Cl)cc2s1 225229970 FRNCUBLJGYSOAV-HNNXBMFYSA-N 454.404 5.668 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225291669 LOZREFDUGFMNKD-LJAQVGFWSA-N 498.667 5.771 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)ccc2C)cc1 225321438 DHOPRUXYCMXVSB-UHFFFAOYSA-N 499.017 5.528 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(C)c1 225350445 VIUAMIUPFDSJEI-SANMLTNESA-N 482.690 5.493 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 225558078 LXVKGLAZLBLALW-WMZHIEFXSA-N 461.071 5.604 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 225570371 AZFWCEWEHPXIFY-UHFFFAOYSA-N 486.977 5.178 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)C[C@@H]1c1ccc(CC)cc1 226782278 JDWXMKHGOLUECT-RUZDIDTESA-N 483.999 6.499 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1 245226252 MEQKVXZWXDEHLB-RYGJVYDSSA-N 472.994 5.373 0 40 JKAB C[C@H]1C[C@@H](C)CN(CCC(=O)O[C@H]2CC[C@@H]3[C@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)C1 253487985 UZYZRISMGTUDCJ-DQZXBYTASA-N 457.699 5.878 0 40 JKAB O=C(Cn1cccc2cc(-c3ccccc3)nc1-2)N1CCN(c2cccc(Cl)c2Cl)CC1 257200932 AFJUPLHKTLRJMZ-UHFFFAOYSA-N 465.384 5.311 0 40 JKAB CC(C)c1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(C(F)(F)F)cc3)N2)c1 257272137 NBFJKGMATDSQJQ-VJTSUQJLSA-N 498.593 6.606 0 40 JKAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408531059 LUMNWHAZBRJQRO-UHFFFAOYSA-N 479.385 5.374 0 40 JKAB COc1c(Br)cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1Br 408557611 PKRKJQNCPXJVME-MRXNPFEDSA-N 477.605 5.652 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)ccc1OCC(=O)Nc1ccccc1OC 408559443 ZTTWPQMWLROCBQ-UHFFFAOYSA-N 454.954 5.685 0 40 JKAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 408560712 NZAMZDSFKPMTPX-UHFFFAOYSA-N 471.413 6.080 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)c(C)cc1Br 408644768 HEEJFZYLRYZAMB-UHFFFAOYSA-N 489.193 5.714 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Cl)cc3)n2)c1 408696364 AKMQZLLYJHYHBW-UHFFFAOYSA-N 469.328 5.511 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3C)nc2-c2ccc(Br)cc2)c(C)c1 408696421 BGUQADCYJZAUQP-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(F)cc2)cc1 408696722 DUEATBIWNJKZJI-UHFFFAOYSA-N 495.352 5.795 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nn2-c2cccc(C)c2)cc1 408697041 GLBPFBWTVPINOA-UHFFFAOYSA-N 489.417 6.689 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(F)c1 408868442 OVBNELCUUBRDHB-QRVIBDJDSA-N 483.948 6.303 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1C 409088418 LRVQOYFNCYFEDJ-UHFFFAOYSA-N 497.451 6.513 0 40 JKAB CCN1C(=O)/C(=C\c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)c2ccccc21 409112231 FLRRIXYMJRAJCG-NDENLUEZSA-N 482.349 6.083 0 40 JKAB COc1ccc(NCc2cc(Br)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1 409114944 FKGZGIXRCLHWOY-UHFFFAOYSA-N 492.391 5.155 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Br)cc(Br)c1OCc1ccccc1 409118261 NNRPJUYHYQFNDA-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(Br)c3)o2)C(=O)N1CCCc1ccccc1 409126266 NLKDUEXZAQMBMR-RCCKNPSSSA-N 468.372 6.378 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1Br 409126497 BKRXFFVJLNTVHQ-ONDHQXCVSA-N 452.414 6.243 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2c(Cl)cccc2Cl)cc1)c1ccccc1 409134632 SOMSLKITRPXWSG-HNNXBMFYSA-N 479.385 5.050 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(C(F)(F)F)c3)C2=O)c1 409164030 BIQHOJAKPNPFPZ-CXUHLZMHSA-N 452.479 5.102 0 40 JKAB CCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c2)cc1 409182076 HYGDOHUSRVSYJF-UHFFFAOYSA-N 482.319 5.396 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 409182170 ITQLXMMIRSIBRN-MUUNZHRXSA-N 486.951 6.709 0 40 JKAB Cc1cccc(COc2c(Cl)cc(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2Cl)c1 409237324 VYUCEMKZFUEOHW-LPYMAVHISA-N 467.352 5.974 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1Cl 409326262 JCJBZHBUNYWTHZ-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/NC(=O)N(Cc2ccccc2)C1=O 409339740 LNICQJONBKOUTH-AFUMVMLFSA-N 456.586 5.646 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367269 PEBXEPCJTADRDX-UHFFFAOYSA-N 464.631 5.367 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cc(Br)ccc1O 409412458 LYSAPSHVDJAEKJ-UHFFFAOYSA-N 481.803 5.126 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(Br)cc1)c1cn(CCC(C)C)c3cccc(c13)N2 524729104 CQRUVLXTYHVLJV-HSZRJFAPSA-N 492.417 5.650 0 40 JKAB biogenic C[C@@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CCCc3ccccc3)CCC(=O)O)ccc2O1 585267477 NREAGMFTQINAOC-GDLZYMKVSA-N 492.015 5.826 0 40 JKAB COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCC3(O)CCCCC3)cc2)CC1 585274578 YICVXWHUTZYFJK-UHFFFAOYSA-N 474.041 5.474 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)C2CN(Cc3ccc(Cl)cc3)C2)Cc2ccccc21 643567841 ZKGJKKMDDSKITL-UHFFFAOYSA-N 468.041 5.118 0 40 JKAB Cc1ccc(CC(=O)N2CCCCCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)cc1 643583672 DUVTXXMXFORGOU-IAPPQJPRSA-N 476.661 5.792 0 40 JKAB COc1cccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)c1 1614470935 HOKYOKFKIBBOLE-VGSWGCGISA-N 478.541 5.324 0 40 JKAB biogenic CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)C3CCCCCC3)CC2)C(=O)N1 2037949643 JJCWVYIXLZQPKS-MHZLTWQESA-N 496.736 6.292 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 624107 LTFXWDKPTBZMEI-SFHVURJKSA-N 498.410 5.362 0 40 JKAB C[C@@H](NC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1)c1ccccc1 845209 UQQCILCCAAQDLE-CYBMUJFWSA-N 489.295 5.669 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccccc3C(=O)OC)cc2c1 884466 ZJGINCKYECZSLQ-UHFFFAOYSA-N 491.638 5.338 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 885278 OKZXPMMZFOGRAI-UHFFFAOYSA-N 489.572 5.161 0 40 JKAB COc1cc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(OC)cc1Cl 901804 IACVSSOOWOVLIS-UHFFFAOYSA-N 473.860 5.157 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)c1cnccn1 921789 FJBBNHUABPOZDU-QFIPXVFZSA-N 469.010 5.024 0 40 JKAB CCOC(=O)C1=CN(c2cc(C)cc(C)c2)C=C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1 970319 NGUHQVFMYYDSGC-UHFFFAOYSA-N 473.491 5.820 0 40 JKAB CCc1cc([C@H](c2cccc(Cl)c2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 1235987 QPMFTKSYUZOAND-QHCPKHFHSA-N 454.039 5.553 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cc1cccs1 1331722 QWHBEBDMXHWURK-RUZDIDTESA-N 478.614 5.578 0 40 JKAB CCc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2cccc(F)c2)cc1 1333075 XRFDCYVCJLJRNT-VWLOTQADSA-N 472.495 5.344 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)Cc1cccs1)c1ccccc1Cl 1333704 RLBKWEKVVLJGBM-JOCHJYFZSA-N 459.036 5.839 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc3c2)cc1 1770973 JOBGLOJIRABBQX-UHFFFAOYSA-N 474.818 6.360 0 40 JKAB biogenic Fc1ccc([C@@H]2C3=C(N=C4SC=C(c5ccc(Br)cc5)N42)c2ccccc2CC3)cc1 1830621 ZYEDKFYUQYNTMT-RUZDIDTESA-N 489.413 7.404 0 40 JKAB CC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](/C=C/c2ccccc2)N1c1ccc(NC(=O)C(C)C)cc1 2177847 BHBITXJLVUKZKY-KHCGQWJWSA-N 487.003 6.203 0 40 JKAB O=c1c(SCc2ccccc2)c(SCc2ccccc2)cnn1-c1ccc(Br)cc1 2183685 YTPXLFPQCVCTOQ-UHFFFAOYSA-N 495.467 6.580 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccccc2SCc2ccc(Cl)cc2)s1 2322319 IVPFWBVMSBBEBV-UHFFFAOYSA-N 487.437 7.448 0 40 JKAB COc1cccc(C(=O)Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)c1 2333717 ZWDFYQKITQFUGE-UHFFFAOYSA-N 451.272 5.450 0 40 JKAB biogenic CCCSc1nc(SCC(=O)Nc2ccccc2C)c2c3c(sc2n1)CO[C@](C)(CC)C3 2397898 AUJIQUOQOOUHKZ-XMMPIXPASA-N 487.716 6.474 0 40 JKAB Nc1c(C(=O)OC[C@@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(Oc2ccccc2)cc1 2428611 OHUBMLPZPZMBMF-NRFANRHFSA-N 480.524 5.284 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccc(Cl)cc2)c1 2450388 PGUMMCZDCDPFJX-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)nc2sc3c(c12)CCCC3 2645733 VNISIBGGVNNUDD-UHFFFAOYSA-N 498.077 6.183 0 40 JKAB COc1ccc(-c2csc(NC(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)n2)cc1 2651950 OCTSIBCCJRFTCL-JOCHJYFZSA-N 492.000 5.972 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)N3CCc4ccccc43)nc3c([nH]c4ccccc43)c2=O)c1 2720696 PEMLXCSDTWMNFE-UHFFFAOYSA-N 480.593 5.165 0 40 JKAB O=C(Nc1ccn(Cc2cccc(F)c2)n1)c1ccc(COc2ccc(Cl)cc2Cl)o1 2796498 YXQMEDOBBSEMKI-UHFFFAOYSA-N 460.292 5.802 0 40 JKAB CCCc1ccc(OCc2nc(-c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)no2)cc1 2930888 TUSZPCLCNGJRLT-UHFFFAOYSA-N 457.530 5.458 0 40 JKAB CC[C@H](Sc1nc(NCc2ccccc2)c2ccccc2n1)C(=O)Nc1ccc2c(c1)OCO2 2933013 XIIGMAUOBBFERS-QHCPKHFHSA-N 472.570 5.480 0 40 JKAB CC[C@@H](Sc1nc(Nc2cc(OC)cc(OC)c2)c2ccccc2n1)C(=O)NCc1ccco1 2949092 GCUACKLWNNHHBR-JOCHJYFZSA-N 478.574 5.171 0 40 JKAB Fc1ccc(NC(=S)Nc2ccccc2Sc2ncnc3sc4c(c23)CCCC4)cc1 3192677 MORXBJRYMVPOLY-UHFFFAOYSA-N 466.632 6.669 0 40 JKAB CCOc1ccc(C2=N/C(=C/c3cn(-c4ccccc4)nc3-c3cccnc3)C(=O)O2)cc1OCC 3245987 UGXOBOQGCSSZPW-HZHRSRAPSA-N 480.524 5.076 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)cc1Cl 3251879 DZLHIZXWIMMQMI-UHFFFAOYSA-N 479.989 5.395 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)cc1 3275269 WRGYXQRITXXCLW-UHFFFAOYSA-N 492.575 6.653 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)ccc1Br 3281873 VVNPXDPFGKJBMP-UHFFFAOYSA-N 451.531 5.513 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(C)cc2)c1C 3300171 PXEBCCGADTVHGN-UHFFFAOYSA-N 458.587 5.674 0 40 JKAB O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3336768 CJLVPOAFVZJTPG-UHFFFAOYSA-N 481.573 5.016 0 40 JKAB CCCCCCN(C(=O)CSc1nc2ccccc2s1)c1nc(-c2ccccc2)cs1 3365628 ZDJBHJPMDBCTKQ-UHFFFAOYSA-N 467.685 7.125 0 40 JKAB CCc1ccc(Cl)c(CC)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 3411032 CUZOGGYWWSGIMR-UHFFFAOYSA-N 477.070 5.628 0 40 JKAB O=S(=O)(Nc1ccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1)c1cccs1 3419298 BKXJKEAQIRJJFR-UHFFFAOYSA-N 470.579 5.735 0 40 JKAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)N(Cc1ccco1)Cc1cccs1 3420822 CWBQQGIIOOKPCC-OUKQBFOZSA-N 480.593 5.890 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C(C)C)ccc4o3)c2)c1 4122962 DSFYNLJPAGMFPV-UHFFFAOYSA-N 459.571 6.067 0 40 JKAB COC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1CC[C@@H](C(C)(C)C)C2 4142580 SCPCYYHVQJJKBA-LLVKDONJSA-N 455.407 6.637 0 40 JKAB COc1oc(C(=O)NC2CCCCC2)c(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1 5539075 VHQGXSLLCNIINF-UHFFFAOYSA-N 473.978 5.504 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)OC3CCCCC3)n2-c2ccccc2)cc1 6090037 REDKXAQGZAQVGI-UHFFFAOYSA-N 466.607 5.246 0 40 JKAB CCOC(=O)CSc1nnnc2c1sc1nc3c(c(-c4ccc(Cl)cc4)c12)CCCC3 8450765 IWEACQUMKWCRQZ-UHFFFAOYSA-N 471.007 5.489 0 40 JKAB CCOc1ccccc1C(=O)Nc1ccc(Cc2ccc(NC(=O)c3ccccc3OCC)cc2)cc1 8453314 IQZIYQUKYZCJKU-UHFFFAOYSA-N 494.591 6.579 0 40 JKAB C[C@H](NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2)C12CC3CC(CC(C3)C1)C2 8453958 INAUDTHKXJMRAI-BBXRDKHSSA-N 462.659 6.214 0 40 JKAB Cc1cccc(-c2nc3c(c(SCc4ccccc4Cl)n2)Cc2c(CO)cnc(C)c2O3)c1 8589135 LXVRDEGHQJCYIT-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc(C)c(C)n2C2CCCC2)cc1 8706067 BTSYUOOJYXAGBZ-LJQANCHMSA-N 492.645 5.995 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 8756463 YSBYPLZZDILLJY-VQHVLOKHSA-N 469.353 5.723 0 40 JKAB Cc1ccc(N2C(=O)N(Cc3ccc(Br)cc3)c3ccccc3S2(=O)=O)c(C)c1 8757162 WLZYHMAIKMUBEU-UHFFFAOYSA-N 471.376 5.401 0 40 JKAB COc1ccc(OCc2n(CC(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)c3ccccc3[n+]2C)cc1 8763980 YBINXMKLOILQMU-AMZDPNTKSA-N 465.614 5.057 0 40 JKAB Cc1nc(-c2ccc(Cl)cc2)sc1-c1ccc2cc(Br)cc(Br)c2n1 8782246 SYJVWTIAZBRFIK-UHFFFAOYSA-N 494.639 7.512 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1 8810138 DCYVTFDYEAGXCN-UHFFFAOYSA-N 460.958 5.875 0 40 JKAB O=C(N/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)N1CCCCC1)c1ccccc1 8817588 RWBZEVPTEMTDBA-XLNRJJMWSA-N 468.475 5.749 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)cc3O)nc2c1 8835148 UGUKZORLGODAHC-UHFFFAOYSA-N 493.588 6.557 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)N3CCCCCC3)nn2)s1 8875883 LNCOOWMNMUYWCJ-UHFFFAOYSA-N 454.621 5.079 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 8898461 GRUBAFJAANHFDQ-HNNXBMFYSA-N 488.440 6.759 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)ccc4OC)cc3n2)c(C)c1 8900435 BZANUUXFMHELQJ-UHFFFAOYSA-N 477.996 5.798 0 40 JKAB Cc1cc(C)c(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c1C 8921502 SJSCYJZGWZAJCI-MHZLTWQESA-N 492.413 5.690 0 40 JKAB COc1ccccc1-c1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@@H]3c1ccccc1 8968892 UFMWUYQSSXUMLB-DEOSSOPVSA-N 456.505 6.239 0 40 JKAB O=C(CSc1nnnn1-c1ccccc1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 9028200 HNANUPOJQKZFLP-UHFFFAOYSA-N 485.516 5.603 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1-c1ccc(Cl)cc1)N(C)C 9103175 KSGGSWKLKIXWAM-IBGZPJMESA-N 498.096 5.117 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(OC)cc1 9308279 NXURCCSAEHUZMA-UHFFFAOYSA-N 490.585 5.081 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc2ccccc12 9323351 QUAMEIWKGBFUQO-WGOQTCKBSA-N 478.548 5.829 0 40 JKAB C[C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 9338944 OTKRSUUSYLZMCO-MBSDFSHPSA-N 455.587 5.004 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccc(Cl)cc2)n1-c1cccc(Cl)c1 9382915 IHMWXKREKTVTKT-UHFFFAOYSA-N 499.448 6.291 0 40 JKAB CCCCOc1ccc(C(=O)Nc2sc(Cc3ccc4c(c3)OCO4)c(C)c2C(=O)OCC)cc1 9390652 FGUBEPWSPUYYJF-UHFFFAOYSA-N 495.597 5.984 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9435599 OQYMSUKNJKHCTK-UHFFFAOYSA-N 470.610 5.462 0 40 JKAB COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCc1c(Cl)cccc1Cl 9462030 GCRVYMBMSGCYPQ-WSDLNYQXSA-N 483.376 5.351 0 40 JKAB Cc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3ccccc3C)C2)cc1 9498588 SZTFMJZUJNINHD-LJAQVGFWSA-N 489.022 7.923 0 40 JKAB O=c1c2ccccc2c(-c2nnc(SCCCOc3ccccc3)o2)nn1Cc1ccccc1 9588996 VGIPUUYTDRKXNA-UHFFFAOYSA-N 470.554 5.056 0 40 JKAB CC[C@]1(C)N=C(SCC(=O)Nc2ccc(OC)c(Cl)c2)C(c2ccc(Br)cc2)=N1 9599382 AZHSEAXMWPKOAJ-NRFANRHFSA-N 494.842 5.810 0 40 JKAB CC(C)CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2c(oc3ccccc32)c1=O 9751530 HWSWEJHGGYOCIE-UHFFFAOYSA-N 469.994 5.251 0 40 JKAB C[C@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)CC(=O)N1CCN(c2ccc(F)cc2)CC1 9805913 OYOPYAWLGDMSJT-OAQYLSRUSA-N 475.564 5.322 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2ccccc2C)nc2c(oc3ccccc32)c1=O 9834529 MAVXABLKMRNYQD-UHFFFAOYSA-N 485.565 5.239 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1 10119773 FVGCXPOYCBHNOB-UHFFFAOYSA-N 465.303 5.801 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2C)cc1 10314195 WOYKSNHJKXZULA-UHFFFAOYSA-N 470.594 5.624 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3Oc3ccccc3)cc2C)cc1 10335082 YPEUDJYVQIBMHG-UHFFFAOYSA-N 472.566 6.149 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)c1 10364443 RPTUKQKSZSQNFD-UHFFFAOYSA-N 462.493 5.232 0 40 JKAB Cn1cccc1[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 12477876 WXXVFJJXOWHMAM-RUZDIDTESA-N 484.065 5.502 0 40 JKAB O=c1c2c3n(c(SCc4csc(-c5ccccc5)n4)nc-2nn1-c1ccccc1)CCCCC3 12529253 HXOFILZQLJDWQW-UHFFFAOYSA-N 485.638 5.676 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](NC2CCCCCCC2)c2ccccc2)sc2c1CC[C@@H](C)C2 12565750 KVBUMQBUIHGSJX-CLOONOSVSA-N 482.690 6.432 0 40 JKAB O=C(CCc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 12566907 AYPZPPDFDBKVIO-UHFFFAOYSA-N 493.810 5.475 0 40 JKAB COc1cc(C)c(NC(=O)c2cc(-c3ccccc3C(F)(F)F)nc3onc(C)c23)cc1OC 12775953 RXIZJKDSYMAIKI-UHFFFAOYSA-N 471.435 5.795 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Br)cc2)s1)c1cccnc1SC(F)F 12914036 DTHUMYUNZAUTEO-UHFFFAOYSA-N 456.337 5.458 0 40 JKAB CCOC(=O)c1cc(Cl)c(OCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)c(Cl)c1 12981766 KAAQPPCJBCPYDL-OAQYLSRUSA-N 486.351 5.716 0 40 JKAB COc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)cc1Cl 12995036 LDYKSBSOVZGMIR-INIZCTEOSA-N 452.938 5.001 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1c2ccccc2SC[C@@H]1c1ccccc1 13002233 CJKOKJURKORVKD-LJQANCHMSA-N 489.578 5.438 0 40 JKAB O=C(CCc1ccco1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 13031163 RIALFELKMJBKHY-MRXNPFEDSA-N 451.375 5.855 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Oc1ccccc1OC)c(C)n2C(=O)c1ccc(Cl)cc1 13041199 LFLDXEDSTQLQLY-UHFFFAOYSA-N 463.917 5.457 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCc3nc(-c4cccc(Cl)c4)no3)cc12 13098279 FYIWASFQJBKQQM-UHFFFAOYSA-N 485.352 6.109 0 40 JKAB Cc1ccc(C)c(OCc2nnc(S[C@H](C)c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)o2)c1 13102659 LOQQKMJCFGPIFV-UKRRQHHQSA-N 482.631 5.542 0 40 JKAB CC[C@H](c1nnc(S[C@H](C)C(=O)c2ccc(Br)cc2)n1Cc1ccccc1)N(C)C 13115745 PAEHXWAEMSXLND-OXQOHEQNSA-N 487.467 5.465 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)[C@@H]1CCCc2ccccc21 13121551 PNGZVNZWJUOWQU-XMMPIXPASA-N 469.614 5.017 0 40 JKAB CCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)c1C 13141995 OPPQPIMAKHRWJB-UHFFFAOYSA-N 461.587 5.198 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 13145350 BYXCLCQVERBUFE-UHFFFAOYSA-N 476.989 5.907 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1ccc(Br)s1 13304312 DWBONOWWBQMMBH-UHFFFAOYSA-N 471.785 5.217 0 40 JKAB C/C(Cl)=C/CSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 13563489 QIWWVHJNQGCDCF-ZSOIEALJSA-N 487.050 5.489 0 40 JKAB Cc1cc(OCC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc(C)c1Cl 13628041 PREAJPNHHSWJJA-UHFFFAOYSA-N 464.993 6.524 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3sc4ccccc4c3Cl)c2)cc1 13628100 UEEJFMCCTQQMCO-UHFFFAOYSA-N 463.002 7.357 0 40 JKAB CCc1ccc(OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c(Br)c1 13683848 BDJITKCQJORFPZ-QGZVFWFLSA-N 481.390 5.520 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1 13686780 WJEKUXMDAKBUCN-IBGZPJMESA-N 465.578 7.012 0 40 JKAB CC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 13936184 SRCLFNVDYWGNQP-UHFFFAOYSA-N 494.425 5.806 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 14013554 URKJUSLQQUGRQZ-HSZRJFAPSA-N 452.576 5.209 0 40 JKAB Cc1ccc(OC(=O)[C@]23C(=O)Oc4ccccc4[C@H]2[C@@]3(C)C(=O)c2ccc(Br)cc2)cc1 14944476 YNTDZWIQRRWQNG-MZBJOSPHSA-N 491.337 5.255 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@@]23C(=O)N(Cc2ccccc2F)c2ccccc23)cc1 15084610 BCRVOJLXRUYUMU-GDLZYMKVSA-N 479.511 5.306 0 40 JKAB COc1ccc(CCn2c(C)c(C)c3c2ncn2nc(-c4ccc(Cl)cc4)nc32)cc1OC 15842424 DKVFOESVNFLWJL-UHFFFAOYSA-N 461.953 5.276 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(S(=O)(=O)C(C)C)cc4)cc3)sc2c1 15883835 YYWIQGNHDWBKSE-UHFFFAOYSA-N 450.585 5.706 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)c(C)c1 16037143 YMLMKMHIPWXPFW-QUMGSSFMSA-N 482.967 5.355 0 40 JKAB Cc1ccc(N2C(=O)C(=O)[C@@](C(=O)O)(C(c3ccccc3)c3ccccc3)[C@H]2c2ccccc2)cc1 16292848 NPFKNCOPJQPVNK-DLFZDVPBSA-N 475.544 5.555 0 40 JKAB CCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccccc1Cl 16689253 JQYIOMFBWIBNNX-DLHGZHJBSA-N 454.054 7.012 0 40 JKAB CCCOc1ccc(-c2nc3s/c(=C/c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c(=O)n3n2)cc1 16732797 SBIRNPCZBRZSFT-CJLVFECKSA-N 491.657 5.455 0 40 JKAB CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 16734140 OJFFNRBJYACVOP-MJGOQNOKSA-N 479.385 5.855 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3cc(Cl)ccc3C)nccn2n1 16842408 KQTSVTYNMONIAD-UHFFFAOYSA-N 481.021 6.268 0 40 JKAB CSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(F)cc3)n2)cc1 16846576 NIWUKDNQOKEPRM-UHFFFAOYSA-N 461.565 5.151 0 40 JKAB O=C(NCCc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccc(Oc2ccccc2)cc1 17043923 FRIXKAJTBVUUQB-UHFFFAOYSA-N 460.843 5.166 0 40 JKAB CCSc1nnc(-c2sc3nc4c(c(-c5cccs5)c3c2-n2cccc2)CN(C)CC4)o1 19889414 OEQCALZCFSIIJO-UHFFFAOYSA-N 479.656 5.965 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1 20011736 NFAVFQQFMWTIFI-VWLOTQADSA-N 483.033 5.033 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)ccc1-c1ccc(CO)o1 20143660 YVCORFKHBJQWQE-UHFFFAOYSA-N 467.477 5.473 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)c2cccc(C)c2)cc1 20234897 PCFJFYJKOLOEOD-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1Cl 20451165 MHUGYPNRULXDTL-UHFFFAOYSA-N 493.368 5.223 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CN(c3ccc(Cl)cc3)S(C)(=O)=O)c2)cc1 20452649 SJHGCJTXPQDFBN-UHFFFAOYSA-N 499.032 5.273 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCC(c2nc3ccccc3o2)CC1 20722881 JXGRCUPHFXRAAH-FQEVSTJZSA-N 454.324 5.077 0 40 JKAB CSc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)cc1 20797411 PCTODBIPCONZAD-HSZRJFAPSA-N 460.990 6.339 0 40 JKAB CCOc1cc(-c2nnc(SCC(=O)c3cc(C)n(CC)c3C)o2)cc(OCC)c1OCC 21461785 AQIGAKAUVMXWAU-UHFFFAOYSA-N 473.595 5.346 0 40 JKAB Cc1ccc(-c2noc(CN(C(=O)[C@@H]3CCCN(c4ccc(C)cc4)C3)C3CCCCC3)n2)cc1 22255760 KKWLPIFAYOWFRU-XMMPIXPASA-N 472.633 5.931 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(-c4nc5ccccc5[nH]4)ccc3Cl)o2)cc1Cl 22746099 URCLQYRPHSTISA-JLHYYAGUSA-N 488.374 7.757 0 40 JKAB C[C@@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)c1ccc(Cl)cc1 23274567 FCUWKLLDTYNJSO-GOSISDBHSA-N 455.027 5.329 0 40 JKAB COc1ccccc1-c1cnn2c(N3CCN(CCOc4cccc5ccccc45)CC3)cc(C)nc12 27586298 WYELEGIGTXEREW-UHFFFAOYSA-N 493.611 5.068 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)sc2c1 28292463 RITLOHOCESEPEH-NRFANRHFSA-N 471.066 5.964 0 40 JKAB CCOC(=O)c1sc(NC(=O)CSc2cccc3ccccc23)c(C(=O)OCC)c1C 32697701 FHLHMVDLSFYUNR-UHFFFAOYSA-N 457.573 5.294 0 40 JKAB C[C@H](c1nc(-c2ccccc2)no1)N1CCN(CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1 32927347 BNINCEJULSVTEZ-CQSZACIVSA-N 494.810 5.014 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(Cl)c2C)cc(Br)c1OCc1ccc(C)cc1 33536066 IYHKFTZMAPWKIO-UHFFFAOYSA-N 488.809 6.949 0 40 JKAB CCCCOc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1OC 33658863 MQYHWTRIETWXCY-SFQUDFHCSA-N 473.323 5.143 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc2ccccc2c1 33714609 MUCIBUHLGYSIMZ-UHFFFAOYSA-N 484.964 6.393 0 40 JKAB Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C 33722612 HTLYQTIAJRANHE-UHFFFAOYSA-N 498.648 6.255 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1ccccc1Cl 33724801 RRXMWNGGMHLCAQ-INIZCTEOSA-N 486.041 5.297 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1ccc(C)cc1 33786913 HWPNJKIZWQSDLW-CFRMEGHHSA-N 497.975 6.612 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)c(Br)cc1O 34703466 GQLJPPRBHPCCCN-BNCCVWRVSA-N 472.719 5.192 0 40 JKAB COc1cc(/C=C2/SC(Nc3cccc(C)c3C)=NC2=O)ccc1OCc1ccc(Cl)cc1 35645591 UNFQKGZOMKBHEV-ZVHZXABRSA-N 479.001 6.627 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)Nc1ccc(N2CCCCC2)c2ccncc12 36718637 RWKWBZROQXUTLR-UHFFFAOYSA-N 472.614 6.375 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 38771263 PCMPMMQFCIDROL-AREMUKBSSA-N 494.657 5.938 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)o2)cc1 39756149 MESOEEKRQSCFEY-UHFFFAOYSA-N 483.311 5.557 0 40 JKAB CCOC(=O)c1c(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)sc2c1CCCC2 39768766 GQJRTYPTDDWGFL-UHFFFAOYSA-N 479.017 5.447 0 40 JKAB Cc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(Cl)cc45)ccc32)c1-c1ccc(F)cc1 40396987 NIWMWDXDMMUCPD-UHFFFAOYSA-N 471.923 5.536 0 40 JKAB COc1ccc2[nH]c(C)c(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2c1 40566527 SRRMFPYHTJBBIA-AREMUKBSSA-N 470.525 5.019 0 40 JKAB CCOc1ccc(-c2csc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc23)cc1OCC 44167083 GKTHAGYVMJRCJM-UHFFFAOYSA-N 474.504 5.990 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2C)n1 46086025 FCHIULWVQXUSAX-OAQYLSRUSA-N 483.037 5.229 0 40 JKAB COc1ccccc1N(Cc1nc(-c2ccc(OC(C)C)cc2)oc1C)S(=O)(=O)c1ccccc1 48989857 RZQUQOAMQDXEOZ-UHFFFAOYSA-N 492.597 5.841 0 40 JKAB Clc1ccc([C@@H](c2nnnn2C2CCCCC2)N(Cc2cccnc2)Cc2ccco2)cc1 57613990 PKCNPABXYDNWKF-DEOSSOPVSA-N 462.985 5.612 0 40 JKAB Cc1ccc(OCc2nc(CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)cs2)cc1 58481415 WJFUWIKBSAHHAG-UHFFFAOYSA-N 469.566 5.026 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)o2)c1 59179546 SNGIPWRIXDZXKE-UHFFFAOYSA-N 466.390 6.118 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 59294397 XYDMDEYTBJQVOO-FYWRMAATSA-N 467.525 5.154 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 59444073 OSPOQVJSCKWPNF-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB CC(=O)c1cccc(NC(=O)NC[C@]2(C)C[C@@H](NC(=O)Nc3cccc(C(C)=O)c3)CC(C)(C)C2)c1 59461438 SHYDMYWTDOTQSR-RBJSKKJNSA-N 492.620 5.620 0 40 JKAB O=C1c2ccccc2C(=O)N1[C@H](c1ccc2ccc(-c3ccccc3)nc2c1)c1nccnc1Cl 95080118 NJURFYFVLMVDIE-RUZDIDTESA-N 476.923 5.731 0 40 JKAB Clc1ccccc1COc1ccc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)cc1 96193829 MVHLFSUHCSDGTM-UHFFFAOYSA-N 458.930 6.498 0 40 JKAB O=C1/C(=C/c2ccc(Br)cc2)S[C@]2(C(=O)Nc3ccccc32)N1c1ccc(O)cc1 96318890 WTZGULMYDPJTHN-JPFXZVHCSA-N 479.355 5.081 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)n2)cc1 100292420 WIECDOAJJPVRIM-QMHKHESXSA-N 479.568 5.690 0 40 JKAB Cc1noc2c1[C@@H](c1cc(Br)ccc1F)C1=C(O)C[C@@H](c3ccc(O)cc3)CC1=N2 102724756 FSJAWMBEAIXPMZ-YEJXKQKISA-N 469.310 6.198 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)cc2Cl)o1 102730438 SZGMQWFYEWASIL-RXVVDRJESA-N 478.173 6.900 0 40 JKAB Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 102741773 IGYJUWUTOCSWLQ-YPAWHYETSA-N 453.325 5.353 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\Nc3c(F)c(F)c(F)c(F)c3F)c3ccccc3C2=O)c(C)c1 103004858 IXKJMMIFYGIKGI-GDNBJRDFSA-N 458.386 5.639 0 40 JKAB O=C1/C(=C/Nc2ccc(Cl)cc2Cl)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 103004948 XBFWFWQKUNOOKW-LDADJPATSA-N 477.269 6.652 0 40 JKAB CC(C)(C)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)cc1 103139085 STIHPDQORBCEPX-ZPHPHTNESA-N 480.564 6.408 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1Br 106715721 AIIAVBORBHAVPL-MFOYZWKCSA-N 487.202 6.391 0 40 JKAB Clc1ccc(COc2ccc(CNc3ccc(Cl)c(Cl)c3)cc2Br)cc1 106982524 RIMAEEMMBSFBHO-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB Clc1ccc(COc2ccc3ccccc3c2CNc2ccc(Cl)c(Cl)c2)c(Cl)c1 107041369 KZPPFQUGKGEGFO-UHFFFAOYSA-N 477.218 8.645 0 40 JKAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 138888922 JZJCBGOAGXQASZ-PBFVBANWSA-N 479.882 5.386 0 40 JKAB CCc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 140946992 MFXQFPHEKHORQQ-UHFFFAOYSA-N 450.604 5.515 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C)cc1 222623900 WLYPHOMOADFLQF-VWLOTQADSA-N 493.445 5.076 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 222630127 JNHBRVFZJPWTBY-AREMUKBSSA-N 481.011 5.434 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 222738692 OZDHJJJTEZGGJR-XMMPIXPASA-N 485.411 5.067 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 222842313 CBSBLCDIZUHGHJ-LJQANCHMSA-N 469.412 5.660 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 222935417 GQIOROJOTCFAHW-HNNXBMFYSA-N 485.452 5.698 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccc2c(c1)CCCC2 223057874 IHLWBCRHWHBYGP-SANMLTNESA-N 490.669 6.173 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 223404992 SMSHCHFCEHTYJS-IBGZPJMESA-N 469.384 5.233 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1C 223420610 UEJHQQVCAMOUMU-NRFANRHFSA-N 450.604 5.069 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 223538144 IJKZSHSYWBEXCJ-IBGZPJMESA-N 469.384 5.233 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 223559929 TVXZQJXFTBROCE-JOCHJYFZSA-N 458.668 5.646 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cc(C)cc(C)c1 223631660 SMBRALKUQAUHKB-XMMPIXPASA-N 470.679 5.267 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 223731092 WMQRMKXDEYKMMS-XMMPIXPASA-N 487.402 5.451 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccccc1Cl)[C@H](C)C(=O)NC1CCCC1 223758616 UQWAGMIJCBHUQX-LJQANCHMSA-N 459.055 5.358 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223834014 AWZNQQBRGIFIEE-GFCCVEGCSA-N 478.203 5.232 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 223864182 FPDWDNROSLKWIU-IBGZPJMESA-N 471.041 5.492 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 223979190 QLFOWIYASREENR-AREMUKBSSA-N 495.088 5.740 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224009262 SVMKFRZRKMIYBW-RPBOFIJWSA-N 487.606 6.040 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1ccc(Oc2ccccc2)nc1 224023795 IPORYZNUOQMIHH-UHFFFAOYSA-N 453.995 5.562 0 40 JKAB COCc1cccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)c1 224065774 TZZUABQHTLZPKU-UHFFFAOYSA-N 493.412 5.358 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 224142325 KAEZBXKMHSGACT-VWLOTQADSA-N 479.020 5.194 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)cc1 224215746 AHAGPOQQESCJLV-IZZNHLLZSA-N 455.583 6.226 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)cc1 224254440 FHOIXKBXALWIPR-LOSJGSFVSA-N 468.582 5.144 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224282514 YOTFZLASQSILIB-NDEPHWFRSA-N 470.657 5.709 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224344549 BAZAJYTZIQRROZ-QFIPXVFZSA-N 475.029 5.014 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224473890 DIAXOSUYCZFUTD-JWQCQUIFSA-N 475.017 6.102 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 224529546 NCXVDDPUBPMIBS-QHCPKHFHSA-N 475.054 5.307 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NCC(C)C)cc1OCC 224586051 XAKQJAZIWFGETA-RUZDIDTESA-N 482.665 5.305 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 224760857 WLNUXPPJTAWEFI-GOSISDBHSA-N 493.500 6.093 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)c(OC)c1 224804170 VTFVFQZWLNENOJ-WUFINQPMSA-N 498.652 5.743 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)o2)c1 224900796 DLXHGOHTYWLGMQ-UHFFFAOYSA-N 472.850 6.942 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224903213 ZRCVMUUAJHWNDW-SANMLTNESA-N 495.088 5.905 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225261693 FZPMEDNYUXTIBB-WJOKGBTCSA-N 496.695 6.325 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 225292222 ILMXYGRNMVIACZ-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 225340369 OGOCOGICTBUWLI-MHZLTWQESA-N 493.047 5.584 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225408800 LRGLZVICWHKKQE-DHIUTWEWSA-N 472.629 5.549 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 225433439 JDNDZTZYQIDRCG-AREMUKBSSA-N 463.021 5.439 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)cc1 225532981 QUTRZYPFQYCPMO-SXOMAYOGSA-N 481.625 5.182 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1 225567430 VQNHVWLYNGBMEN-WUFINQPMSA-N 495.652 5.490 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 225573245 PEHSTGFHOLYONJ-VWLOTQADSA-N 481.061 5.517 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 225575591 FSUYMUGSUPZZQM-ITYLOYPMSA-N 468.578 6.290 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 225721816 WIFMWIWYAWWUPR-JTSKRJEESA-N 479.448 5.711 0 40 JKAB S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(Oc2ccccc2)cc(N2CCCCC2)n1 225970866 SEIYMYCFALEYMT-UHFFFAOYSA-N 487.673 6.058 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)C1 257321388 WBLVFAHVTULGOB-JWQCQUIFSA-N 485.411 5.378 0 40 JKAB CCC(CC)C(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)CC1 257344235 ZWFOKTPWCIFXQQ-UHFFFAOYSA-N 468.613 5.298 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3cc(Cl)ccc3C)c(Br)c2)cc1 408554857 FYCFYKDRCDRKST-UHFFFAOYSA-N 487.825 6.603 0 40 JKAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1)C(=O)NC1CCCCC1 408612055 YCODVKWCQVYQOH-FQEVSTJZSA-N 494.613 5.496 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Br)cc1Cl)Nc1ccccc1Cl 408665501 MDFALXMURYJOTC-UHFFFAOYSA-N 488.165 5.047 0 40 JKAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Sc3ccccc3)CC2)cc1 408678911 KDXWPRLBVZQWFT-UHFFFAOYSA-N 498.695 5.599 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 408701708 DGFOOKFWTNGODT-UHFFFAOYSA-N 467.296 5.049 0 40 JKAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1 408907234 NDYQVYGTKNRNLO-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CCOC(=O)c1cc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Cl)c3ccccc32)ccc1Cl 409045554 ZEYOESWMCOIIRO-FPAXGFGJSA-N 492.358 5.264 0 40 JKAB COc1cc(CNc2ccccc2C)cc(Br)c1OCc1ccc(Cl)cc1Cl 409118563 RGRMOZKANUPENV-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB CCN1C(=O)S[C@@H](Cc2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)C1=O 409145858 OZUBXASMEKFJAU-KRWDZBQOSA-N 484.799 5.317 0 40 JKAB O=C1S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C(=O)N1Cc1c(F)cccc1Cl 409382236 MDEDFKHRNDWLGR-XRVIQIRUSA-N 484.719 6.129 0 40 JKAB COc1c2c(cc3c1[C@H](Cc1ccc(NC(=O)c4ccc(OC(C)C)cc4)cc1)N(C)CC3)OCO2 524731210 OBHCWDJIKYXALR-DEOSSOPVSA-N 488.584 5.235 0 40 JKAB biogenic Cc1ccccc1NC(=O)COc1cccc([C@@H]2OC[C@@H](c3ccccc3F)C[C@H]2C(C)C)c1 585292566 KRLGWGQVHBAYEG-HTLVZCCDSA-N 461.577 6.669 0 40 JKAB COc1ccc2cc([C@@H](C)C(=O)OCCCCCC(=O)OCCCCCC(=O)O)ccc2c1 2060999984 KNBZZDJJIYCCAU-LJQANCHMSA-N 458.551 5.244 0 40 JKAB COc1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1NC(=O)c1cccc(Br)c1 704442 OERWFABALQZTAT-UHFFFAOYSA-N 494.172 6.269 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)cc2)cc1 877943 STWSXMQURCBSNB-UHFFFAOYSA-N 456.571 5.100 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)Nc1cccc(Cl)c1 916186 MDSPUZLNEPRKLZ-UHFFFAOYSA-N 464.978 5.290 0 40 JKAB O=C(CCc1ccccc1)Nc1ccc2nc(SCC(=O)NC3CCCCC3)sc2c1 1022859 UBVROVVFQDNPND-UHFFFAOYSA-N 453.633 5.409 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)Nc2ccc(C)cc2)cc1 1224653 WVPKHNHHXKFWAG-UHFFFAOYSA-N 471.626 5.861 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccs1 1331581 HZIARBOQRGRHKO-NDEPHWFRSA-N 468.622 5.686 0 40 JKAB COc1ccc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCCC4)c(OC)c1 1377462 VLTLKHGHNZFCSP-UHFFFAOYSA-N 457.621 5.442 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](Cc3ccccc3)N1C(SCc1cccc(C)c1)=N2 1394582 UMFCXVBUNAHMCR-QFIPXVFZSA-N 471.582 5.147 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1cc(Br)cc2cccnc12 1424136 UGYADNYTYAWNLN-UHFFFAOYSA-N 496.386 5.359 0 40 JKAB COc1c(Cl)ccc(Cl)c1C(=O)Oc1ccc2c(=O)c(Oc3cc(C)ccc3C)coc2c1 1774664 BQBPXVYXIGKOLU-UHFFFAOYSA-N 485.319 6.737 0 40 JKAB Cc1ccc(-c2sc(C(=O)Nc3ccccc3)cc2CC(=O)Nc2ccc(Cl)cc2)cc1 1782050 IVXUHUVIYMRWNR-UHFFFAOYSA-N 460.986 6.810 0 40 JKAB Cc1ccc(C(=O)N(c2cc3sc(=O)oc3c3ccccc23)S(=O)(=O)c2ccccc2)cc1 1926420 LUYJOKLJBRRFDE-UHFFFAOYSA-N 475.547 5.352 0 40 JKAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccccc1OC(=O)c1ccc(Br)cc1 2188723 BYGQNPXNBGXSJT-CPNJWEJPSA-N 482.717 5.666 0 40 JKAB COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(Cl)cc2C)cc1 2232678 GLPVQHQERSNSDV-UHFFFAOYSA-N 485.034 5.621 0 40 JKAB O=C(Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2)c1ccc(Br)cc1 2287021 CSDWOPDPCWBNEC-UHFFFAOYSA-N 489.822 6.547 0 40 JKAB CC(C)[C@H]1Cc2c(sc3nc(SCC(=O)c4ccccc4)n(C4CCCCC4)c(=O)c23)CO1 2307929 IPSJNPJYHXSYCK-OAQYLSRUSA-N 482.671 6.036 0 40 JKAB Nc1ncc(Oc2ccccc2Br)c(-c2ccc(OCc3ccc(Cl)cc3)cc2O)n1 2339428 VMVWJVVQCWNLAJ-UHFFFAOYSA-N 498.764 6.219 0 40 JKAB biogenic CC[C@H](C)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C)cc2)cc1 2357689 MWZLTHWXHWJUSO-NRFANRHFSA-N 486.641 6.399 0 40 JKAB CCCCCOc1ccc([C@H]2SCC(O)=Nc3c2c(C)nn3[C@@H]2CCOC(C)(C)C2)cc1 2358961 MFRUQQALSQCUOW-AUSIDOKSSA-N 457.640 6.315 0 40 JKAB CCOc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 2453811 FPSDNMWJSNNGOE-ZRBLBEILSA-N 483.351 5.443 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C(C)C)cc1)cn2Cc1ccccc1 2694381 QOJDXXDMXRDMOL-UHFFFAOYSA-N 461.583 5.405 0 40 JKAB O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCCc2ccccc21 2722274 HLBQEKDBBGDGPM-UHFFFAOYSA-N 479.001 5.096 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=N\c1cc(C)cc(C)c1 2955380 ZZZZQEGEDNDOKU-OHYPFYFLSA-N 457.530 5.047 0 40 JKAB CCOc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)cc1 3011701 PFJJZNZZJOZXCH-ICSRJNTNSA-N 460.456 5.203 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C)c4C)c3N2)cc1OC 3012540 FUCVTFODCIHGFF-RXVVDRJESA-N 474.483 5.430 0 40 JKAB Cc1ccccc1-n1c(CSc2cccc(C(F)(F)F)c2)nc2ccc(Cl)cc2c1=O 3050392 UXZCMOFPOZLEOU-UHFFFAOYSA-N 460.908 6.659 0 40 JKAB CCS(=O)(=O)C(=C(Nc1ccc2ccccc2c1)Nc1ccc2ccccc2c1)S(=O)(=O)CC 3146933 HSCBKVFWZQEIAX-UHFFFAOYSA-N 494.638 5.513 0 40 JKAB CCN(C(=O)COC(=O)c1sc2cc(Cl)ccc2c1Cl)c1cccc2ccccc12 3226795 LQEJMGUAELBZOM-UHFFFAOYSA-N 458.366 6.571 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(SC(F)F)cc3)cc12 3227637 VNTQBUQHZHZAFH-UHFFFAOYSA-N 491.516 5.645 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Br)cc3F)nnc2-c2ccccn2)cc1 3355819 HOLLCPOWDSZSJH-UHFFFAOYSA-N 471.355 5.532 0 40 JKAB Clc1ccc(OCCSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1 3440540 RMLLCXKWRQTHKO-UHFFFAOYSA-N 465.962 5.547 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n(-c3nc(-c4ccc(Cl)cc4)cs3)n2)c(OC)c1 3766632 MFDQLCJYIXFOIC-UHFFFAOYSA-N 465.884 6.352 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc(Cl)cc1 4121906 XVVUBAXRUDRMCS-UHFFFAOYSA-N 460.386 5.270 0 40 JKAB O=C1c2ccccc2C(=O)N1CCCCCCCCCCCCCCN1C(=O)c2ccccc2C1=O 5188485 NPOFRFJXLDYVBO-UHFFFAOYSA-N 488.628 6.260 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2-c2ccc(C)cc2)cc1 6090008 IQVPRVRCFHXINF-UHFFFAOYSA-N 458.587 5.562 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC3CCCCC3)c(=O)[nH]c2c1C 6410235 GQNDTSSFHGMTRT-UHFFFAOYSA-N 477.630 5.083 0 40 JKAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1 6443939 IVMMARWSWXETNQ-UHFFFAOYSA-N 471.582 5.007 0 40 JKAB Nc1c(C(=O)c2ccc(Cl)cc2)sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c12 8441348 AZGLACNMMVKTGG-UHFFFAOYSA-N 475.400 7.750 0 40 JKAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cccc(OCc2ccccc2)c1 8606578 XYARKCHIZAVXOF-MHZLTWQESA-N 453.542 5.707 0 40 JKAB Brc1ccc2c(c1)[C@@H]1CC(c3ccco3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 8717735 QAKZPLCLMXLXHV-QFIPXVFZSA-N 478.390 5.578 0 40 JKAB COc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)cc1Cl 8719427 CUZFQLVIFQKBFB-UHFFFAOYSA-N 479.385 5.075 0 40 JKAB Cc1cccc(C)c1OCCCn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 8759639 UMOAGWBBFPFETM-OAQYLSRUSA-N 457.549 5.782 0 40 JKAB COCCOC(=O)c1c(C)n(CCOc2ccccc2Cl)c2c1cc(O)c1ccccc12 8783007 DVZGCNPIYQTPIQ-UHFFFAOYSA-N 453.922 5.344 0 40 JKAB biogenic,in-vitro CC(C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)cc1 8831901 BXLVTCWDRKHZQU-UHFFFAOYSA-N 455.341 6.943 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)c(Cl)c1 8832581 CHVOYOSCCFSALN-UHFFFAOYSA-N 468.384 5.517 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 8838245 KYTMFSXSLZTTFD-XTEPFMGCSA-N 461.005 7.541 0 40 JKAB CCCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)c1 8846263 MWOQHPHFQZKYBK-VWLOTQADSA-N 454.526 5.421 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)CN1C(=O)N[C@@](c2ccccc2)(c2ccc(C)c(C)c2)C1=O 8894244 NNWXZZARHFYIQP-PMERELPUSA-N 499.611 5.044 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1F)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8895090 NKDXFGIYRMAALC-UHFFFAOYSA-N 488.165 6.282 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1cc(Cl)c(Cl)cc1Cl 8926559 PFKKVGYTJDISDU-UHFFFAOYSA-N 458.823 6.261 0 40 JKAB CC(C)c1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12 8967574 INUSIRNZQMXQDZ-UHFFFAOYSA-N 491.638 5.814 0 40 JKAB COc1cccc(-c2nc3c(c(SCc4ccc(Cl)cc4)n2)Cc2c(CO)cnc(C)c2O3)c1 9116335 URZOTLFGYMLHEI-UHFFFAOYSA-N 492.000 5.990 0 40 JKAB CCOc1ccc([C@@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2Cc2cccnc2)cc1OCC 9124533 IUKUPHGUXQUYKE-HHHXNRCGSA-N 498.583 5.337 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4cc5ccccc5o4)cc3)nc2c1 9142280 VVBIAWSYNNWJAR-UHFFFAOYSA-N 469.566 6.169 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O 9234045 XNDRSXXNSRCTSY-OEAKJJBVSA-N 476.529 5.388 0 40 JKAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 9238895 NRPBZRVANZGULC-MSOLQXFVSA-N 497.930 5.055 0 40 JKAB Cc1sc(NC(=O)Cc2csc(-c3ccccc3)n2)nc1-c1ccc(Br)cc1 9250309 MNJGLCOYGWAUKN-UHFFFAOYSA-N 470.417 6.186 0 40 JKAB Brc1ccc(-c2nnc(SCc3cn4ccccc4n3)n2Cc2ccccc2)o1 9283585 PAZHEDBNEQDSLL-UHFFFAOYSA-N 466.364 5.289 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(C)cc2)cc1 9307392 KOLJTDOVQZMUGU-LJQANCHMSA-N 491.060 7.140 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)cc2)cc1 9334089 IIXXVKXMLGSQEQ-UKILVPOCSA-N 479.374 6.099 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1Oc1ccccc1 9426974 JBFCVMPICSUSOX-UHFFFAOYSA-N 472.566 5.697 0 40 JKAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)nc12 9427441 PATUWEHBWIHTJP-ZIAGYGMSSA-N 478.039 5.177 0 40 JKAB CCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cc(OC)ccc1OC 9464044 PIJMHVMWQRDCQS-UTONBFNKSA-N 468.534 5.911 0 40 JKAB COc1cc(NC(=O)C(c2ccccc2)c2ccccc2)c(OC)cc1NC(=O)c1ccccc1 9612584 MQARTHKXJVTSSV-UHFFFAOYSA-N 466.537 5.727 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)c(C)c1 9632376 NBEKNXCELFGFFV-UHFFFAOYSA-N 461.345 5.336 0 40 JKAB O=C(NC1CC1)[C@@H](Sc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1)c1ccccc1 9645326 IHACSZUYPMZIAZ-QFIPXVFZSA-N 462.525 5.325 0 40 JKAB Clc1ccc(-n2c(SCc3cn4cc(Cl)ccc4n3)nnc2-c2ccncc2)cc1 9662847 JQUDFQYLJIRTQC-UHFFFAOYSA-N 453.358 5.576 0 40 JKAB Cc1ccn2c(NC(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)c(-c3ccc(F)cc3)nc2c1 9672247 GCKJDRHJWJYBRU-KPKJPENVSA-N 482.559 5.339 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccoc3C)o2)cc1 9724776 YFFZXTVKBRDAAK-JOCHJYFZSA-N 474.542 5.117 0 40 JKAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(Cl)cc2)c2sccc23)cc1 9908935 ZMKYKXWJRMNMMI-UHFFFAOYSA-N 469.979 5.131 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(OCc3cccc(C)c3)cc2)n2ncnc2N1 9934702 SZSAYEHDRCGMJR-HHHXNRCGSA-N 479.584 5.710 0 40 JKAB O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cc(I)ccc1Cl 9949221 PRHSDTBDXOISRS-UHFFFAOYSA-N 475.673 5.400 0 40 JKAB C[C@H](Sc1nnc(-c2cccc(Cl)c2)o1)C(=O)Nc1ccc(OCc2ccccc2)cc1 9952535 RTZCXLWXURANIQ-INIZCTEOSA-N 465.962 6.088 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1ccc(C2CCCCC2)cc1 9972537 PHEKTIMZYIKZCR-IVMVZBHWSA-N 465.593 6.255 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)ccc1C 10111992 ASRNWZPZMLOONP-HXUWFJFHSA-N 464.631 5.893 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nnc2-c2ccncc2)cc1 10249922 FXTHSBBSXVQWTP-UHFFFAOYSA-N 459.575 5.021 0 40 JKAB CC(C)n1c(S[C@@H](C)C(=O)N[C@@H](C)CCc2ccccc2)nc2cc(Cl)ccc2c1=O 10870001 WIJBFFWAIHTRRR-IRXDYDNUSA-N 458.027 5.249 0 40 JKAB C[C@@H](c1nnc(SCC(=O)Nc2ccccc2Cc2ccccc2)n1-c1ccc(F)cc1)N(C)C 12517189 MBFSQJOUETVCCG-IBGZPJMESA-N 489.620 5.351 0 40 JKAB O=c1c2c(-c3ccccc3)csc2nc(SCc2cn3ccsc3n2)n1-c1ccccc1 12523868 DJYNPGHTVMQXLP-UHFFFAOYSA-N 472.620 6.116 0 40 JKAB COc1ccc(NC(=O)[C@H](Sc2nc(C)c(C)n2C[C@H]2CCCO2)c2ccccc2)cc1Cl 12535291 LAEBSPXFFJUQGV-NFBKMPQASA-N 486.037 5.813 0 40 JKAB COc1cccc(CN(C)C(=O)CSc2nn(-c3ccc(Cl)c(Cl)c3)c(=S)s2)c1 12644096 PZZURRKNNARFHE-UHFFFAOYSA-N 486.471 5.729 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)N(C)[C@@]1(c2ccccc2Cl)CCCCC1=O 12750253 MPPYPMRPKBHDCZ-AREMUKBSSA-N 497.064 5.131 0 40 JKAB CCn1c(SCc2cc(=O)oc3cc(C)c(C)cc23)nc2scc(-c3ccccc3)c2c1=O 13068231 YXLRFLZITHMGTK-UHFFFAOYSA-N 474.607 6.160 0 40 JKAB CCc1ccc(-n2c(=O)c3ccccc3n3c(=S)n(CN(C)Cc4ccccc4C)nc23)cc1 13069216 JPQAOEMCLLUEDK-UHFFFAOYSA-N 469.614 5.130 0 40 JKAB COCCCn1c(C)cc(C(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)c1C 13071033 UWHONBDLFWIPSW-UHFFFAOYSA-N 476.023 6.035 0 40 JKAB Cc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)o1 13112293 JRJLMMPHQZDESP-GFCCVEGCSA-N 458.515 5.566 0 40 JKAB COc1ccc(-c2cc(C(=O)N(C)Cc3cccc(OC)c3OC)c3ccccc3n2)cc1OC 13135956 PFPMKZSAMIEXJE-UHFFFAOYSA-N 472.541 5.208 0 40 JKAB COc1cccc(-n2c(S[C@H](C)C(=O)c3ccc(F)c(F)c3)nc3ccccc3c2=O)c1 13141449 ZFVMYQLNPRLDEM-CQSZACIVSA-N 452.482 5.036 0 40 JKAB O=C(NC1CCCCC1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 13301806 IICHWYMQFMUNLQ-INYGDSQJSA-N 482.455 7.632 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499276 COMUCACHZMNUJY-VWLOTQADSA-N 472.637 5.512 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ncoc1-c1ccc(F)cc1 13565391 ZGFQAEAFHUOWMC-UHFFFAOYSA-N 456.521 5.055 0 40 JKAB C[C@H](CCc1ccccc1)NCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 13726618 GFFWCWGHPRKOJW-GOSISDBHSA-N 458.827 6.792 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@H]2C(=O)N1c1ccc(F)cc1 13748836 MBCNFBVUAFGFST-XPWALMASSA-N 473.891 5.078 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)ccc1OC(=O)c1ccccc1 13928432 MIHITJRGBFICKR-ZHZULCJRSA-N 492.325 5.412 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)o1 13960798 KCRQDNBKSHWHTO-UHFFFAOYSA-N 473.273 5.686 0 40 JKAB COc1cc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 14010199 XZVDKMVTYBFYJV-UUYOSTAYSA-N 480.923 5.468 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccccc3)ccc2Cl)c1C 14154322 QIKIZZOCKTXCJR-UHFFFAOYSA-N 475.035 5.280 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 14197860 WFUJZMMFJCKLCG-ZDUSSCGKSA-N 474.995 5.223 0 40 JKAB CC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(F)c4)ccc3Cl)nc2c1 14269695 SKLDVPYIKYTOOS-UHFFFAOYSA-N 467.953 6.538 0 40 JKAB c1ccc(-c2nnc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nc2-c2ccccc2)cc1 14982196 QQFAPSRWCWFNGN-UHFFFAOYSA-N 464.532 6.392 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccccc3Cl)nc2C(=O)Nc2ncc(C)s2)cc1 15860701 XERCZZZETSDWFJ-UHFFFAOYSA-N 499.086 6.899 0 40 JKAB Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1cccc(Cl)c1C 15911185 KFPVMSWTGHFQBW-UHFFFAOYSA-N 456.930 5.584 0 40 JKAB CC1=NN(c2ccccc2)[C@@]2(SC(C(=O)c3ccccc3)=NN2c2ccc(C)cc2)c2ccccc21 16292887 YLYLBTBGNWAFAA-PMERELPUSA-N 488.616 6.799 0 40 JKAB Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1ccc(Cl)c(Cl)c1 16523958 YRMBHXQOCJDEQZ-UHFFFAOYSA-N 451.292 5.628 0 40 JKAB O=C(NCC1CCN(C(=O)Nc2cccc3ccccc23)CC1)Nc1cccc2ccccc12 16544952 GBLVRICQTVXTMR-UHFFFAOYSA-N 452.558 6.059 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2-c2ccccc2)c1 16756609 VOGHXWLZGXFJMH-UHFFFAOYSA-N 483.618 6.153 0 40 JKAB COc1ccccc1[C@@H]1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C1=S 17724648 UFILVJMNOYPPKX-GZGNHOFSSA-N 472.997 5.840 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2ncnc3scc(-c4ccccc4)c23)c1 18488860 MTACWZCLDVGVQS-OAQYLSRUSA-N 491.638 5.831 0 40 JKAB O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]([C@@H](c1ccccc1)N1CCCCC1)N1CCCCC1 19366130 SXPCWCDTYMFJNW-LOYHVIPDSA-N 468.641 6.743 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19935995 SNCGFTSBYSTSAY-QFIPXVFZSA-N 493.412 5.393 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1 20449476 XBGSPIXGEBOFRB-QGZVFWFLSA-N 452.551 5.341 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 20451403 AYGUQEXBFYARHD-HXOBKFHXSA-N 453.007 6.340 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccc(C(C)C)cc2)cc1 20462545 IHENBYUSLFTOFN-MUUNZHRXSA-N 492.685 6.217 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1 20492660 PDIZEJJAKRPZHE-XMMPIXPASA-N 472.651 5.086 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3cccc(OC)c3)CC2)N=C1c1ccc(Cl)cc1 20578210 SXWWIZMSZKQNPZ-UHFFFAOYSA-N 456.999 5.327 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc(Br)c2)n2c(nc3ccccc32)N1 20797476 YOGAAMJJXVRUAK-QFIPXVFZSA-N 493.792 6.380 0 40 JKAB Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](c4ccccc4)C(=O)N23)c(Cl)c1 21053000 GWQLUXIDDKUBFX-JOCHJYFZSA-N 474.973 5.352 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 21595650 MUIPDVXTKSJYQZ-UHFFFAOYSA-N 479.045 7.710 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)c(OC)c1 21596071 RYRWNYSJLWBJDZ-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cccc(OC)c1OCc1ccc(Cl)cc1Cl 22109748 USEFAIJHGFCASG-UHFFFAOYSA-N 453.395 5.531 0 40 JKAB C[C@@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)Nc1cccc(Cl)c1Cl 22374838 PLIAAIVHEIEQQO-GFCCVEGCSA-N 450.347 5.246 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 22739097 JFQDSPUJQPYHIF-UHFFFAOYSA-N 482.030 6.532 0 40 JKAB COc1cc(Br)c(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)cc1OC 23043153 KYNGQWZURJOVML-CQSZACIVSA-N 496.452 5.258 0 40 JKAB CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1 24749033 SINUIQRBQKONRN-UHFFFAOYSA-N 482.458 5.761 0 40 JKAB FC(F)(F)c1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 25337447 CUOTVPFQJIYIBU-HYBUGGRVSA-N 452.432 5.719 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1 30871915 JMPBYHQXLPVETE-VWLOTQADSA-N 466.603 5.322 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)C(c2cccc3ccccc23)C(C(=O)Nc2ccccc2)=C(C)N1 31819773 OQBZERMRZYIDLG-UHFFFAOYSA-N 473.576 6.352 0 40 JKAB Cc1sc2c(c1C)c1nc(-c3ccccc3)nn1c(=O)n2Cc1ccc(Br)cc1 32096441 APTHZYQQQKVRQX-UHFFFAOYSA-N 465.376 5.200 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 32127700 VWTPYBUSIITSHH-ZRDIBKRKSA-N 489.358 7.615 0 40 JKAB COCCCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1ccc(Cl)cc1 32910747 XZDVFCDJBYSFDB-UHFFFAOYSA-N 498.033 5.150 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2 32957689 KVBOBARMPYUVMW-RUZDIDTESA-N 498.652 5.388 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cc(C)cc(C)c4)sc3c2)cc1 33000783 NMMSPXDMXWZOIU-UHFFFAOYSA-N 461.612 6.205 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3s2)cc1 33018459 KIKPRZFUAUXEJS-UHFFFAOYSA-N 499.017 6.333 0 40 JKAB O=C(CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(Br)cc1 33326072 USBIRPUMYRPYLT-QGZVFWFLSA-N 458.381 5.141 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cccc(-c4nc5cc(Cl)cc(Cl)c5o4)c3C)o2)cc1C 33601683 NRFBJVWBOJRKGR-UHFFFAOYSA-N 491.374 8.239 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(O)=NC2=S)cc1 33687643 PWGHHDCVINVYKJ-LDADJPATSA-N 481.917 5.742 0 40 JKAB CCOc1c(Br)cc(C(=O)NCc2cccc3ccccc23)cc1OCc1ccccc1 33693424 SMYMOXVKJLFMLW-UHFFFAOYSA-N 490.397 6.510 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2ccccc2CC)cc1 35104762 KLLPOQDRRBRCPW-XMMPIXPASA-N 477.586 5.034 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)c3)nc2c1 35168141 HPZOESSTHQXLQM-UHFFFAOYSA-N 450.538 7.549 0 40 JKAB O=C1N/C(=N\c2ccccc2Br)S/C1=C/c1ccc(OCc2ccccc2Cl)cc1 35645185 YFFZZWWVYZJHNC-FYJGNVAPSA-N 499.817 6.573 0 40 JKAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cnc23)cc1 38487086 QDSLROIHMUZRPD-UHFFFAOYSA-N 493.894 5.445 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cccs2)cc1Br 38615729 YDRANOQDXWLTBI-UHFFFAOYSA-N 456.317 5.749 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 38752349 RUOHANFFKWWVBD-SANMLTNESA-N 496.629 5.157 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 39985721 VSRDZRSGGCDQMZ-UHFFFAOYSA-N 488.993 5.099 0 40 JKAB COc1cc(OC)c(OC)cc1CNC(=O)c1ccsc1NC(=O)c1ccc(C(C)C)cc1 40149044 XHCYMAOKHGWEKH-UHFFFAOYSA-N 468.575 5.080 0 40 JKAB Cc1ccccc1CSc1nnc(NC(=O)c2c(C)noc2-c2ccc(Cl)cc2)s1 41097869 TYVYYGFDVFENOR-UHFFFAOYSA-N 456.980 6.008 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1 57316010 FHVVYLPBQXSVCI-BMRADRMJSA-N 474.969 6.919 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2cc(C)ccc2C(C)C)o1 59179532 MRIFTHKYWFGMKO-UHFFFAOYSA-N 461.971 5.473 0 40 JKAB Clc1ccc(COc2ccc([C@@H]3NN=C(c4ccccc4)S3)cc2Br)cc1 59409088 GVCHQLRPISIHOG-OAQYLSRUSA-N 459.796 6.378 0 40 JKAB CSc1cccc(-n2nc(-c3nc(-c4ccccc4Br)no3)c3ccccc3c2=O)c1 64950162 PZBITFPXJGWSBV-UHFFFAOYSA-N 491.370 5.587 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1cc(F)ccc1Cl 67292438 RIIBEHHDKUUSBV-UZGAPFOWSA-N 479.733 5.129 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc2cc(Cl)ccc2o/c1=N\c1cccc(C(F)(F)F)c1 67292997 CRFNBHAXAALEGB-BNTMWCHCSA-N 450.844 5.246 0 40 JKAB Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)n1 69623223 BQXZQNUAPUSJIH-DHZHZOJOSA-N 496.533 5.398 0 40 JKAB CN(c1ccc(NC(=O)C2CCN(C(=O)CCOc3ccccc3)CC2)cc1F)C1CCCCC1 70036449 KHZMOHBXPFITQM-UHFFFAOYSA-N 481.612 5.241 0 40 JKAB CC1(C)C[C@@H](C(=O)O)[C@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 70466442 AOWMBRPPHGNFDX-CPZVLLQXSA-N 456.711 7.090 0 40 JKAB CC[C@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCCN2C(=O)OCc2ccccc2)cn1 72215170 XYCWSVKVYNVXHB-REWPJTCUSA-N 467.610 6.485 0 40 JKAB Cc1cc(C)n(-c2nc3c(N4CCN(C(=O)c5ccc(C(C)C)cc5)CC4)c(Cl)ccc3s2)n1 72230149 GPTJACYYSCPRNZ-UHFFFAOYSA-N 494.064 5.838 0 40 JKAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(-c3ccc4ccccc4c3)n2)c1 72318840 GKVGFJOUUVLWMP-UHFFFAOYSA-N 465.962 5.058 0 40 JKAB Nc1c(-c2nc(-c3ccc(Br)cc3)cs2)nnc2c(-c3ccc(F)cc3)cnn12 72461645 JNOLGKXBFJXGJU-UHFFFAOYSA-N 467.327 5.066 0 40 JKAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 100397500 HKHQXBVGOCUPMG-YEPDLNCFSA-N 490.559 5.138 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2ON1c1ccccc1 101157232 ZJLRIAFKGZDUFS-SMIHKQSGSA-N 492.362 5.834 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)c3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)c3)cc2)cc1 102077103 YYYRFYDDMGZMLN-NIVXRMQLSA-N 490.559 5.597 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)c1ccc(OC(F)F)cc1 102229237 PJZQAHUGDLPAHU-RKOMNEFPSA-N 457.311 5.138 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)cc1 102754468 JVAPSYWNJQZRSO-RJGXRXQPSA-N 483.351 5.443 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CC3)c1 103083230 ISHSBBBUZNBWDW-CYVLTUHYSA-N 468.578 6.195 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1F 106696457 LESIXUKVHVAWNC-MYKKPKGFSA-N 494.950 6.858 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc4oc(-c5ccncc5)nc4c3)o2)cc1C 108263504 UKAFPJAKVVLEDJ-UHFFFAOYSA-N 468.538 5.893 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1Cc1ccc(Cl)cc1Cl 214425557 DOYQPHRUVUVKGO-GIJQJNRQSA-N 499.202 7.797 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 222479534 KUHIIVACYSRGFY-SANMLTNESA-N 486.999 5.258 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 222488914 HRPZNJMWQPUBCL-VWLOTQADSA-N 481.061 5.268 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1 223304717 RLCRKUDSSSBCBI-RTFZILSDSA-N 451.617 5.286 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 223483992 RSVVHLSCYMQJRE-CUNXSJBXSA-N 460.593 5.231 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1 223564475 PCQZUZWFNVALQS-GDLZYMKVSA-N 482.580 5.307 0 40 JKAB CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223566521 RQAMIPYGZUZMPQ-AREMUKBSSA-N 464.993 5.187 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 223778203 GULOVNWKMDEABQ-JWQCQUIFSA-N 485.565 5.534 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 223876499 FZTVPUVPZWBHJY-UHFFFAOYSA-N 498.988 5.241 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2Cl)c1 223959568 NOTRINVZNLSUQP-UHFFFAOYSA-N 492.000 5.687 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 223966203 YWQGSFRERQBPPC-JWQCQUIFSA-N 488.016 5.661 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 224011202 XVYDRFPGBZJCRC-KRWDZBQOSA-N 463.405 5.157 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(Cl)cc1 224199664 AFLOVTZOMGMECL-HSZRJFAPSA-N 459.055 5.607 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3ccc(Br)cc3F)ccc2OC)cc1 224266147 UEUUGEBWIVKYEU-UHFFFAOYSA-N 460.299 5.437 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)c1 224287815 UJTPPDXGCBNSTL-IZZNHLLZSA-N 483.593 5.922 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 224289863 PDWBQKPRFULPRR-SANMLTNESA-N 478.633 5.474 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccc(C)c(C)c1 224295902 GNJOMHUEKHQALN-UHFFFAOYSA-N 463.883 6.816 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)c1 224297899 SCTQXLPYJSFLMD-RRPNLBNLSA-N 458.675 6.799 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 224356066 RXHWUOOVVYCHGC-VWLOTQADSA-N 471.041 5.708 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224378920 MFTPUFJRYDKBFM-XZWHSSHBSA-N 488.660 7.326 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 224392091 XNJOEXLBDALRPE-DHIUTWEWSA-N 471.586 5.798 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(C)c1 224600680 XGJXZTTZGNNXTR-VWLOTQADSA-N 468.663 5.103 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224641977 BUXJUDZOUHSGCR-MHZLTWQESA-N 472.629 5.101 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 224699876 FGIQVRKNBUIREP-QHCPKHFHSA-N 495.516 6.445 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 224737378 CJWJZJOORZFPQU-QHCPKHFHSA-N 473.057 5.596 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224763391 MCTADMPPTCZICS-HHHXNRCGSA-N 470.613 5.073 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 224764346 XGCYQVHEVLXIOF-NDEPHWFRSA-N 486.681 5.619 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2C)c(C)c1 224871513 KPHMRLDOAXWZHW-UHFFFAOYSA-N 476.520 5.361 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1cc(Cl)ccc1O 224876423 YXSDZSHLAJANOK-BJKOFHAPSA-N 460.990 5.717 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 224876618 JHZQJEOHIFNQSP-JOCHJYFZSA-N 479.448 5.569 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)c2cccc(C)c2)cc1 224943779 FBMMCMGHEJZRSW-UHFFFAOYSA-N 477.630 5.128 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225660547 FQABOAGHLKWXOS-RBISFHTESA-N 474.620 6.070 0 40 JKAB CC(C)n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc2ccccc12 225709056 NZWHTIJVRPFOGP-KAYWLYCHSA-N 483.641 5.619 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)Nc1ccc(CSc2ccccc2)cc1 225726106 XKYJFFQYVJUXFU-ITYLOYPMSA-N 468.578 6.290 0 40 JKAB O=C1[C@H]2[C@@H](c3ccccc3)N3CN([C@@H]2c2ccccc2)[C@@H](c2ccccc2)[C@H]1[C@H]3c1ccccc1 245240413 RCVDZIWSDINDPY-ISYGQMQOSA-N 456.589 6.355 0 40 JKAB CN(Cc1ccccc1)C(=O)CC1(COc2ccc(F)cc2)CCN(C(=O)c2ccccc2F)CC1 257286820 PNEMSVKLWVTSJH-UHFFFAOYSA-N 492.566 5.315 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCSCc2cccc(Cl)c2)cc1 408546574 UNJUQJZNLSBYCJ-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccccc2Cl)cc1 408579724 ONLCMBKCAXBTGG-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 408636655 SCMSTCJMUDRABA-UHFFFAOYSA-N 479.385 5.374 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)c1cccs1 408636779 CDKIBQJIASDGRN-LJQANCHMSA-N 471.534 5.473 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Cl)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408662410 RMINVMFKDXBMNC-TUUBTQOTSA-N 454.740 5.438 0 40 JKAB O=C(Nc1ccc(F)cc1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Br)cc2)n1 408694651 LIQFRTXDNLJLBX-UHFFFAOYSA-N 455.262 5.227 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccccc3Cl)nc2-c2cccc(Cl)c2)cc1Cl 408697749 JBSSFSDBDGYNRH-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cccc(Cl)c3C)n2)c1 408699778 ZHGWHEFOOTXXIP-UHFFFAOYSA-N 483.355 5.819 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705128 YOFAZODOHDQLNR-HZAZPIIVSA-N 481.061 5.813 0 40 JKAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C(=O)Oc4ccc5ccccc5c4C3=C[C@@H](c3ccccc3)[C@H]2C1=O 408732829 UCBGVXYWJVVIDA-SIZNEBELSA-N 485.539 5.670 0 40 JKAB CCCc1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1ccc(Cl)cc1Cl 408834757 VGKAHZZIFFSKBY-UHFFFAOYSA-N 481.401 6.348 0 40 JKAB COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 408968908 CTXQRCYCFNNROZ-UHFFFAOYSA-N 489.380 6.086 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(c3ccc(Cl)cc3)N2[C@H]1c1ccccc1 408991963 RUQKCHSIQDFDSE-VWLOTQADSA-N 472.997 6.773 0 40 JKAB Cc1ccc(COc2ccc([C@@H]3Nc4c(C(=O)O)cccc4[C@@H]4c5ccccc5C[C@H]43)cc2)cc1 408995730 MZBOSMXKXDYFMN-ULNSLHSMSA-N 461.561 6.743 0 40 JKAB CCOc1cc(CNc2ccccc2)cc(I)c1OCc1ccccc1Cl 409119460 SMYFTQIDWVZPNH-UHFFFAOYSA-N 493.772 6.534 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1cccc(C)c1 409130035 TWKGLCCJKVKFMY-PCLIKHOPSA-N 465.615 6.589 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)cn(CC(=O)N(CC)CC)c12 409135900 WJVJXXBCJBYNGM-XKZIYDEJSA-N 496.032 5.966 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 409142455 DFPPAYMJCGYDKB-HSZRJFAPSA-N 467.974 5.734 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 409148848 SRNNQHWTXAARTE-UHFFFAOYSA-N 485.049 5.916 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C1=O 409151011 FNDKMDWITPWBDN-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)c2ccc(C(=O)OC(c3ccccc3)c3ccccc3)cc2C1=O 409176590 RTRXWDRELUGUSD-UHFFFAOYSA-N 481.935 6.395 0 40 JKAB CC[C@H](OC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1)C(=O)c1ccccc1 409180707 USALFZIUVDXOHJ-NRFANRHFSA-N 482.319 5.612 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1OC(C)C 409240646 HHDJCAHNMRWZKO-YBFXNURJSA-N 466.386 6.416 0 40 JKAB CC1=CC(C)(C)N(C(=O)CN2CCN(c3ccc(Br)cc3)CC2)c2ccc(C)cc21 575472962 JMXILXHTEKDJGS-UHFFFAOYSA-N 468.439 5.108 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCn4cc(C)cn4)cc3)CC2)c1 585271627 BDOFECHXPAKIFW-HHHXNRCGSA-N 484.040 5.028 0 40 JKAB CC(C)(C)n1cc(C(=O)N2CCC[C@H](c3nc(C(F)(F)F)cs3)C2)c(-c2ccccc2Cl)n1 622454249 FSOBUPFUTIYGQZ-AWEZNQCLSA-N 496.986 6.454 0 40 JKAB CCCc1cc(C(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)no1 643569044 JSIGALXQFNVSIS-UHFFFAOYSA-N 459.634 6.630 0 40 JKAB O=C(CCCc1ccncc1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570228 SHBDDSDKGBBCMK-UHFFFAOYSA-N 489.704 5.531 0 40 JKAB CCCC[C@H](CC)CN1C(=O)c2sc3c(Br)sc(Br)c3c2C1=O 1776011049 UHIMNFJZQLMOMS-QMMMGPOBSA-N 479.259 6.300 0 40 JKAB CCc1ccc(-c2cc(C(=O)NCc3cnn(CC)c3)c3cc(Br)ccc3n2)cc1 649366 CKKUYFCQQDOGHF-UHFFFAOYSA-N 463.379 5.373 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1sc2nc3c(c(C(F)(F)F)c2c1N)CCC3 664064 MXQZHULMOJVQDV-UHFFFAOYSA-N 470.314 5.709 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2)c1 674193 AWFYDWZMILTIEC-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c12 875344 BPWRRPUUPOXJPF-IBGZPJMESA-N 459.590 5.614 0 40 JKAB c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncn4nc(-c5cccs5)nc4c23)cc1 1248806 UIDXUKZHYQZTQD-UHFFFAOYSA-N 473.561 6.783 0 40 JKAB Cc1cc(C)c(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)c(C)c1 1333739 IUALTSUXMQZUFW-VWLOTQADSA-N 466.672 6.111 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)N1c1ccccc1 1387937 RNUHRUCTKCZAJY-HSZRJFAPSA-N 455.366 5.473 0 40 JKAB CC1(C)CC(NCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC(C)(C)N1 1511715 PBGHIUVYABAPHP-UHFFFAOYSA-N 463.569 5.734 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](C)Oc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)c1 1785306 FELNINQZFGCQRN-KRWDZBQOSA-N 491.613 5.001 0 40 JKAB CCCC(=O)N(c1ccc(C(=O)OC)cc1)c1nc(-c2ccc(OCC)cc2)c(CCC)s1 2170870 BEOOXAXXKDOEJL-UHFFFAOYSA-N 466.603 6.413 0 40 JKAB CCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc(Br)cc2)c2ccccc2)C[C@@H]1C 2300407 RKAWSHFVZHMTCG-UUOWRZLLSA-N 477.402 6.372 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3)Nc1cccc2ccccc12 2327304 VEOASPQLDPNKKQ-UHFFFAOYSA-N 481.646 7.121 0 40 JKAB Cc1cc(Br)ccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 2349481 SGKPPFBTBLXLFL-UHFFFAOYSA-N 469.364 5.245 0 40 JKAB CCOc1ccc2nc(Cc3ccc(Cc4nc5ccc(OCC)cc5s4)o3)sc2c1 2385671 UCXPFOBYXCZIHC-UHFFFAOYSA-N 450.585 6.478 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccc(C)cc2)cc1 2443455 BRKBYHMQADRZGR-UHFFFAOYSA-N 466.404 6.306 0 40 JKAB CCCCCCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 2587677 IBKMPEICIMXMQN-UHFFFAOYSA-N 466.676 5.900 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)c1C 2630561 ROHLSMRTEOVDOS-FQEVSTJZSA-N 474.630 5.843 0 40 JKAB CCOc1ccc2nc(SCc3nc4scc(-c5cccs5)c4c(=O)[nH]3)sc2c1 2635671 WDEQJYMQQDSFGS-UHFFFAOYSA-N 457.627 6.014 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@H](C)C(C)C)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2651946 BSSSHHLJLQJNHV-LJQANCHMSA-N 450.652 5.793 0 40 JKAB C[C@@H](c1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1-c1ccc(Cl)cc1)N(C)C 2655808 WCZDCUNCQHJUDB-ZDUSSCGKSA-N 499.946 5.173 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCCCC4)c3ccccc3n2)cc1 2740000 HXPLXLHRCWESOJ-UHFFFAOYSA-N 484.621 6.834 0 40 JKAB Cc1ccc2c(c1)[C@H]1NC(=S)N(c3ccccc3C)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1 2963215 XGGRJRKHOTWZPC-ZEVJAHDQSA-N 478.017 5.756 0 40 JKAB CCn1c2ccccc2c2cc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)ccc21 3169310 HQOVCVNGKYAINE-UHFFFAOYSA-N 493.592 6.302 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2-c2ccccc2)c(C)c1 3267275 SFXDGDAPSZPLFJ-UHFFFAOYSA-N 497.645 6.462 0 40 JKAB CCCOc1ccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1OC 3322451 HKMBLMKFZJZCGY-UHFFFAOYSA-N 490.581 5.865 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Cl)cc1 3332707 QOONAGRJVCEPDI-UHFFFAOYSA-N 464.422 5.958 0 40 JKAB O=C(/C=C/c1ccco1)Oc1ccc(Sc2ccc(OC(=O)/C=C/c3ccco3)cc2)cc1 3344078 PKVZNLFVYVIHIS-KAVGSWPWSA-N 458.491 6.261 0 40 JKAB O=C(CNc1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1)NCCC1=CCCCC1 3344607 PASIBUJZNAOZFI-UHFFFAOYSA-N 497.355 6.679 0 40 JKAB Cc1sc2nc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)n(C(C)C)c(=O)c2c1C 3442661 XCDRSRXYRDBEBD-GOSISDBHSA-N 473.664 5.228 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1 4123008 BMYWUFHMHQIMNO-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1 4295976 FNVRQLBPIMZURB-UHFFFAOYSA-N 468.966 5.369 0 40 JKAB CO[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(=CC[C@@H]5C(C)(C)C(=O)CC[C@]45C)C[C@]3(C)CC[C@H]2C1(C)C 5119303 DJDONKFPLSVJGI-NOBMUUEGSA-N 454.739 8.002 0 40 JKAB FC(F)Oc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 8431596 BBDJSVZESPGDOR-UNMCSNQZSA-N 471.301 6.293 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)cc1 8437039 BUZAZSJYWBSDAA-UHFFFAOYSA-N 469.632 5.442 0 40 JKAB Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3cccs3)cc(-c3cccs3)c12 8450982 CIJFRDVQCVEXOV-UHFFFAOYSA-N 462.577 6.295 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 8451533 CHWVBXIUQPAYRL-SANMLTNESA-N 494.934 6.838 0 40 JKAB COc1ccc(CCNc2nc3c(-c4cccc(C(F)(F)F)c4)nnn3c3ccccc23)cc1OC 8603941 QFMWIIYABYWUKH-UHFFFAOYSA-N 493.489 5.635 0 40 JKAB C[C@@H](c1nnc(SCc2cc(-c3ccco3)on2)n1-c1ccc(Cl)cc1)N1CCCCC1 8710825 SBPMPUDVZADFAK-INIZCTEOSA-N 469.998 6.008 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)N(c4cccc(C(C)=O)c4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8788890 JCFSTRHGFVKYLX-NGQVCNFZSA-N 477.564 5.762 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1F)c1ccccc1Cl 8810432 PZOCDVZQNAXAJE-UHFFFAOYSA-N 486.996 5.375 0 40 JKAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)CC2=O)cc1 8816151 VFTIWQRJEIADNP-GOSISDBHSA-N 457.555 5.272 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cc2ccccc2cc1OC 8831982 ZNQCKHQAHUPLQJ-UHFFFAOYSA-N 466.537 7.041 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 8832335 XBYHZMXKSJWLIL-UHFFFAOYSA-N 465.336 6.687 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)cc1OC 8835158 CVAQSFRPVDOEFH-UHFFFAOYSA-N 479.583 5.121 0 40 JKAB CC1=NN(c2ccccc2)[C@]2(SC(C(=O)c3ccccc3)=NN2c2ccccc2)c2ccccc21 8854681 NUNGALMOEFLXOL-GDLZYMKVSA-N 474.589 6.491 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OCc4ccccc4Cl)cc2)N3)C1 8919679 XHSCKKVYEALVMC-UQBPGWFLSA-N 495.088 7.951 0 40 JKAB COc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccccc3Cl)C[C@H]21 8922927 XDBFNGCWAOAKFD-CLOONOSVSA-N 494.931 5.306 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)c1 9159352 LEOMCIVHJAALSC-NRFANRHFSA-N 451.309 5.861 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OCc3ccccc3)c2)no1 9187066 JQJRUEMLONYQLG-RUZDIDTESA-N 464.477 5.418 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)c3c2N)cc1 9209523 AMMDLFZPDNNYNT-UHFFFAOYSA-N 487.459 5.554 0 40 JKAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1cc(Cl)ccc1C)S2 9239627 DSAPNUHXWDFRAY-SFTDATJTSA-N 456.015 5.153 0 40 JKAB COc1cc(-c2nnc(SCc3csc(-c4ccc(Cl)cc4)n3)o2)cc(OC)c1OC 9284680 POSZQSDBNKNOLQ-UHFFFAOYSA-N 475.979 5.832 0 40 JKAB O=C(COc1ccccc1)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1 9287779 XAZZFNFNIWPTPQ-UHFFFAOYSA-N 480.476 5.003 0 40 JKAB CCOc1cc(C(=O)Nc2nnc(/C=C/c3ccc(Cl)cc3)s2)cc(OCC)c1OCC 9350563 FHCIYYZROHHDEA-FMIVXFBMSA-N 473.982 5.810 0 40 JKAB C[C@@H]1CCc2c(sc(Nc3nc4cc5c(cc4s3)OCO5)c2-c2nc3ccccc3s2)C1 9381973 HWBBWOOSWUGVKH-GFCCVEGCSA-N 477.636 7.232 0 40 JKAB CCOc1ccc(NC(=O)c2oc3ccc(Cl)cc3c2C)cc1S(=O)(=O)N(CC)CC 9384588 RXZIFPXWBSMLBU-UHFFFAOYSA-N 464.971 5.076 0 40 JKAB O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)s1)c1ccc(C(=O)c2ccccc2)cc1 9446050 SZDRPZZBSRXXMR-UHFFFAOYSA-N 454.338 5.995 0 40 JKAB COc1ccc(CNCC[C@]2(c3cccc(C(F)(F)F)c3)CCOC(C)(C)C2)cc1OC 9453581 XBAHYNJLXPJXCZ-DEOSSOPVSA-N 451.529 5.729 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CCC(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 9498027 MHVFCBLVUILDHI-UHFFFAOYSA-N 488.540 5.101 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1 9514818 OHZVAARNZHBTMX-UHFFFAOYSA-N 452.514 5.263 0 40 JKAB O=C(CCC(=O)OCc1ccc(Br)cc1)Nc1ccc2c(c1)oc1ccccc12 9581445 LEUZHRAVEKPFBF-UHFFFAOYSA-N 452.304 5.811 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H]2c2cccs2)c1 9671356 SHKGQPAXJBWMGP-FQEVSTJZSA-N 491.034 5.213 0 40 JKAB COc1cc(/C=C/C(=O)N(C)Cc2ccccc2N2CCCC2)ccc1OCc1c(C)noc1C 9716410 PRECOZWZRVMGER-WYMLVPIESA-N 475.589 5.151 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2c(oc3ccccc32)c1=O 9749466 RLMUNQDUJFXPTF-UHFFFAOYSA-N 451.548 5.072 0 40 JKAB C[C@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)Nc1cccc(Cl)c1Cl 9768113 YIZBEAPVMTVVID-AWEZNQCLSA-N 488.462 5.072 0 40 JKAB C[C@H](NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F)c1ccccc1 9781124 WVCYMMICQFYOKM-VUCTXSBTSA-N 466.866 5.827 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)cc1 9846221 PAXOMHPBNXFTSI-UHFFFAOYSA-N 472.353 5.937 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1 10003649 OZFNFYWDYGVVCT-HNNXBMFYSA-N 473.554 5.864 0 40 JKAB CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccc2ccccc2c1 10245806 LCOQXJHJDMGJMS-UHFFFAOYSA-N 450.494 6.489 0 40 JKAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 10336005 GEQKLAPSKROTCW-LLVKDONJSA-N 469.312 5.114 0 40 JKAB CCOc1ccc(NC(=O)NC(=O)N(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 11617144 BSKBQBHUSDSDCK-UHFFFAOYSA-N 487.965 5.184 0 40 JKAB N=C1S[C@H](Cc2ccccc2Cl)C(=O)N1c1ncc(Cc2cccc(Cl)c2Cl)s1 11690434 JSOJVORUTXOOPJ-MRXNPFEDSA-N 482.845 6.320 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)cc2)sc2nc(-c3ccc(Cl)cc3)cc(-c3ccco3)c12 12250446 DZNNDLFLQBCLHE-UHFFFAOYSA-N 480.376 7.365 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1)Nc1cccc(F)c1 12530481 QQUYAPKLTUUGTK-UHFFFAOYSA-N 497.551 6.048 0 40 JKAB CSCC[C@H](NC(=O)CCN1c2ccccc2Sc2ccccc21)c1nc2ccccc2[nH]1 12532356 YBGIDCAULKWCAR-FQEVSTJZSA-N 474.655 6.166 0 40 JKAB O=C(CSc1nc2ccccc2n1CCc1ccccc1)Nc1c(Cl)cccc1C(F)(F)F 12542214 FNIXSSXFMVCOFX-UHFFFAOYSA-N 489.950 6.682 0 40 JKAB Cc1ccc(-c2nnc(Sc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c3ccccc23)cc1 12551207 LMBWFSBWTKPEBT-UHFFFAOYSA-N 470.601 7.814 0 40 JKAB COc1ccc([C@H]2CCCN2C(=O)c2cc(OC)c(OC)cc2NC(=O)C2CCCCC2)cc1OC 12728694 NWJJLLKIFZMILT-JOCHJYFZSA-N 496.604 5.217 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)n1C 12750314 UNHDEMMXABPCKN-FQEVSTJZSA-N 462.600 5.356 0 40 JKAB CS(=O)(=O)c1ccc(C(=O)Nc2c(Cl)cc(NC(=O)C3CCCCC3)cc2Cl)cc1 12917217 MPPXOCUFZWZCEG-UHFFFAOYSA-N 469.390 5.168 0 40 JKAB Cc1ccc(C(=O)[C@@H]2CN(C)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)c2ccc(C)cc2)cc1 12954392 INDKDCSHSMWSOF-QLBJFCOMSA-N 466.408 6.595 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)c2ccco2)c1 13025817 CDDDROKUWSEGCN-XMMPIXPASA-N 466.965 5.384 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2Cl)cc1 13026531 JKJKCWRWAHCDAV-QHCPKHFHSA-N 452.938 5.389 0 40 JKAB CCCCCCc1ccc(C(=O)[C@H](C)Sc2nc(O)c3cnn(-c4nc(C)cc(C)n4)c3n2)cc1 13028002 SJDMNZASEJZTKZ-SFHVURJKSA-N 490.633 5.414 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13064987 RTMOLUMCFYAZJC-MHZLTWQESA-N 484.648 5.270 0 40 JKAB CN(Cc1ccc(OC(F)F)cc1)Cn1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=S 13070130 VPCKONPXNAZDPU-UHFFFAOYSA-N 488.510 6.039 0 40 JKAB Cc1cc(OCC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)ccc1C(C)C 13098180 RSWOBVQAYUJJCT-UHFFFAOYSA-N 456.539 5.076 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1oc2ccccc2c1COc1ccccc1 13141056 SJJIHLYQGSNCQY-UHFFFAOYSA-N 476.554 5.049 0 40 JKAB O=P(NC(=S)Nc1ccc(Br)cn1)(Oc1ccccc1)Oc1ccccc1 13283265 NMUKSAMIJOLYMM-UHFFFAOYSA-N 464.281 5.397 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccccc1Cl 13498358 KDSHZFRTMKSNOR-DEOSSOPVSA-N 453.007 5.777 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498510 TXZHBWUEHXXEEH-XMMPIXPASA-N 476.650 5.399 0 40 JKAB CCC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500076 QZFZWNILDMXKEF-MHZLTWQESA-N 498.675 5.660 0 40 JKAB O=C(N/C(=C\c1c[nH]c2ccccc12)C(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1 13579488 URMDJZZMYPIBLJ-RRAHZORUSA-N 463.581 5.420 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)Nc3ccccc3)cc2c1 13584360 FPZIKTRTADBHIR-UHFFFAOYSA-N 471.003 5.773 0 40 JKAB FC(F)(F)c1cc(-c2cccs2)nc2c(Cl)c(-c3nc(-c4ccc(Cl)cc4)no3)nn12 13644851 CKGQXNTXJOPPCZ-UHFFFAOYSA-N 482.274 6.500 0 40 JKAB CCCCCOc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc1 13758877 ZKUFTSCAMYBVJH-DYESRHJHSA-N 459.612 5.063 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccc(OC)c4)=NN23)cc1 13776140 QVIHGSZIEQLLCA-VWNXMTODSA-N 493.357 5.487 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OCc5ccccc5)cc4)cc3n2)cc1 14272715 OIAPCJHTHOIFHW-UHFFFAOYSA-N 462.553 6.123 0 40 JKAB Cc1c(CCC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 15954269 VWQSOZYFABNBCR-ADXZGYQBSA-N 477.601 5.121 0 40 JKAB biogenic CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)c3)nc2c1 16611059 LRCLZOLRECGPSX-HNNXBMFYSA-N 494.016 6.797 0 40 JKAB Cc1ccc(C)c(NC(=O)Cn2nc(COc3ccccc3)n(Cc3ccccc3)c2=S)c1 16769554 JHDVAVSOIPQBAN-UHFFFAOYSA-N 458.587 5.297 0 40 JKAB Clc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccccc2Cl)cc1 16789158 VPZFWSFWQZIGPB-UHFFFAOYSA-N 491.241 7.296 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1 16789250 VSEIMIGOFBYTOP-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB O=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1nc(-c2ccc(F)c(F)c2)cs1 17887404 NKFGBFTYHRSDSC-GWEVUABKSA-N 467.379 6.151 0 40 JKAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cc1csc(-c2ccc(C)cc2C)n1 18186213 YIBBBYJIIZGBRF-UHFFFAOYSA-N 481.021 5.298 0 40 JKAB CCOC(=O)N1CCN([C@@H](c2cccc(F)c2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 19880277 JCDMSENLGNDTGH-DEOSSOPVSA-N 495.620 5.620 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2cccc(Cl)c2C)cc1 20110813 ZVJAUPRGNRMCMY-DEOSSOPVSA-N 483.033 5.346 0 40 JKAB Cc1sc2nc(SCc3c(Cl)cccc3Cl)n(Cc3ccccn3)c(=O)c2c1C 20343350 ZVXDYEQPFDBIHH-UHFFFAOYSA-N 462.427 6.117 0 40 JKAB CC(C)C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccccc1 20460233 QWLQBQIPNLHXLV-AUSIDOKSSA-N 497.488 5.439 0 40 JKAB CCCc1nnc2sc(-c3cccc(NC(=O)c4sc5ccccc5c4Cl)c3)nn12 20609669 JAJOPXJOCTUKHG-UHFFFAOYSA-N 453.980 5.926 0 40 JKAB O=P1(NC[C@H](c2cccs2)N2CCOCC2)C=C(c2ccccc2)OC(c2ccccc2)=C1 21487193 DNSCLJHSGOBJRF-HSZRJFAPSA-N 478.554 6.017 0 40 JKAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1Cl 22312465 XFYKHHKKYIVJNI-LJQANCHMSA-N 487.021 5.038 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c2ccccc2)cc1 22526330 UVFNYBVFWZJGQF-SANMLTNESA-N 497.060 5.733 0 40 JKAB Cc1cccc(CN(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 22535809 PCKFCBKMOCCBTI-QFIPXVFZSA-N 499.076 5.642 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(Cl)ccc3Cl)o2)cc1Cl 22576276 IDWDYMKHCQEKOD-RMKNXTFCSA-N 465.789 6.742 0 40 JKAB O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 22709922 WNXDNMRXPZPTTG-UHFFFAOYSA-N 473.842 5.115 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)o2)ccc1Br 22746160 MEXLNZPKUMWNGP-UHFFFAOYSA-N 488.407 5.329 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 22754568 JWYHYJQIJYFHCV-UHFFFAOYSA-N 495.417 6.568 0 40 JKAB COc1ccc(N(CC(=O)Nc2c(C(C)C)cccc2C(C)C)S(=O)(=O)c2ccccc2)cc1 23053471 YLAKMCMOCQTQOW-UHFFFAOYSA-N 480.630 5.776 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc2oc(S[C@H](C)C(=O)Nc3ccccc3C)nc2c1 23542287 VRSWWBVOPRPAKM-MRXNPFEDSA-N 497.598 5.065 0 40 JKAB CCCN(Cc1ccccc1)C(=O)[C@@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 24325241 FREFNCYQCHXJGN-GOSISDBHSA-N 477.655 5.712 0 40 JKAB CCOc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)o1 25052382 BZNWRDNCWMENSN-OAQYLSRUSA-N 489.622 6.108 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2 25571802 HXBRMYIBKMKJEK-UHFFFAOYSA-N 499.998 5.550 0 40 JKAB Cc1ccc2nc(Sc3ccccc3)c(/C=C3/N=C(c4ccccc4Cl)OC3=O)cc2c1 27573026 QWIWLEHHQXJAES-HZHRSRAPSA-N 456.954 6.692 0 40 JKAB Cc1ccc(NC(=O)c2nc(SCc3ccccc3)ncc2Sc2ccc(Cl)cc2)cc1 28289250 YQUIVIHXAURIFZ-UHFFFAOYSA-N 478.042 7.134 0 40 JKAB Cc1cccn2c(=O)cc(CSc3nnc(-c4cccnc4)n3-c3ccc(Cl)c(Cl)c3)nc12 32856206 DFOOOADIMXNJFS-UHFFFAOYSA-N 495.395 5.245 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3cccc(CC)c3)c2c1 32985782 WKSQYPFGCDEMOG-UHFFFAOYSA-N 454.526 5.658 0 40 JKAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)cc1-c1noc(C2CCCCC2)n1 33013501 DQTRXASHYIGTJI-UHFFFAOYSA-N 475.998 5.267 0 40 JKAB CCCCC1CCC(C(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)CC1 33025870 NUFZOGZHXFUQNC-UHFFFAOYSA-N 484.065 6.575 0 40 JKAB O=C(COc1ccc(CNc2ccccc2Cl)cc1Br)Nc1ccc(Cl)cc1 33740554 TZDFGZRWHYVVJM-UHFFFAOYSA-N 480.189 6.386 0 40 JKAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S 35039376 WOIBXAVIIBTZHX-XAJRUKRBSA-N 476.019 5.764 0 40 JKAB O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCC2 35288781 XKAAAKVSUCJEJW-UHFFFAOYSA-N 498.023 5.021 0 40 JKAB COC(=O)[C@@]1(O)C[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1(C)C 36371215 NCUBJGUKZKTGRU-BBVAXXKBSA-N 458.727 7.178 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 38755934 LACFMNPSUHWBIP-UHFFFAOYSA-N 454.617 5.777 0 40 JKAB O=C1N/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 39556853 GHEPRNTVXPQGGX-WGOQTCKBSA-N 477.951 6.594 0 40 JKAB O=C(Nc1ccc(OCC(F)(F)F)nc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 46809276 ZJRORUAGGVEDJX-UHFFFAOYSA-N 464.753 5.133 0 40 JKAB O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)N(Cc1ccccc1)c1ccc(Br)cc1 51319636 JEHAXHIHOFMHEV-UHFFFAOYSA-N 492.348 5.045 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3ccsc3c2=O)ccc1F 57489382 LYITZMNMVSBZEW-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB CCOc1cccc([C@@H](C)NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C(F)(F)F)c1 68788158 OTRNVWZNNNWWEJ-CYBMUJFWSA-N 471.401 5.800 0 40 JKAB O=c1c2sccc2nc(SCc2c(F)cccc2Cl)n1CCCN1CCCCC1 71768755 CQHCKBMZDDVDKI-UHFFFAOYSA-N 452.020 5.419 0 40 JKAB CCC[C@H](C)[C@@]1(CC)C(=O)N=C(SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N=C1O 95471931 QZGYSQMYUZVERV-INIZCTEOSA-N 488.694 6.588 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccc(C)cc1 100032646 WMMHWAPTRZORIC-QONNDPFASA-N 471.557 5.255 0 40 JKAB CC(C)Cc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1 101094796 WBWAQFLGGBCAAT-UHFFFAOYSA-N 454.592 5.537 0 40 JKAB COc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C)c(C)c3)c2c1 101309246 FQAGYXDSOYISLG-UHFFFAOYSA-N 452.963 6.090 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC 102328601 PRMWWNRKXKTDIJ-DWRORGKVSA-N 467.591 5.528 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)C=C(O)[C@@H]2[C@@H]1c1ccc(F)cc1 102435907 UUPLKWYRPMOBOB-MERSGSKISA-N 460.936 6.905 0 40 JKAB C[C@@]12CC3CC(C(=O)NCCCn4nc(C(F)(F)F)c(Cl)c4C4CC4)(C1)C[C@@](C)(C3)C2 102648361 WZGLMMNFHKJQAB-IAHCQCPKSA-N 457.968 5.936 0 40 JKAB COc1cc([C@H]2C3=C(O)C[C@H](c4ccc(O)cc4)CC3=Nc3c2c(C)nn3-c2ccccc2)ccc1O 102718993 LPUDVUJEPXJHEX-PIIWDFAUSA-N 493.563 6.208 0 40 JKAB O=C1[C@@]2(c3ccccc3)C[C@H](c3ccccc3)[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1 103138636 BVMDBHAZWKSPEE-NZTWMMJTSA-N 488.630 8.244 0 40 JKAB CCc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(O)cc2)CC3)cc1 104068090 HSQNOUNNGZYNHA-XLNRJJMWSA-N 463.533 6.029 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)cc(Br)c2O[C@H]3c2ccccc2)cc1 105975531 XAJQJZVRANISHN-GMAHTHKFSA-N 498.218 6.762 0 40 JKAB Cc1ccccc1CSc1nc2n(n1)[C@H](c1ccc(F)cc1)[C@H](C(=O)Nc1ccccc1)[C@@H](C)N2 107173569 OEDTVTZDFYOPNC-DQMJNTIXSA-N 487.604 5.676 0 40 JKAB CCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@@H](CC)C(C)C)C1 118913403 KIPSMTPEMGYLOP-XLSGOOTESA-N 454.783 9.235 0 40 JKAB CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@H]([C@@H](C)C(=O)O)CC[C@@H]1C 169072352 HSZFOQSMGNAIJM-HJRZAIJXSA-N 465.634 6.213 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 222491272 URAZRRZIAUCOIS-HSZRJFAPSA-N 473.375 5.061 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222544003 ZBQLRFSMXKITRW-NDEPHWFRSA-N 491.075 5.993 0 40 JKAB CS(=O)(=O)N(CCCC(=O)NCc1ccc2ccccc2c1)c1ccc(Cl)c(Cl)c1 222811911 GOCFPUGPTXXHBG-UHFFFAOYSA-N 465.402 5.009 0 40 JKAB O=C(NCc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 222861114 ALVGKLNPZYUYQV-UHFFFAOYSA-N 491.440 5.005 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222895435 MIODBTRBGISMBT-QFIPXVFZSA-N 497.488 5.567 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1C 223088343 ACEAKZHCBDFYHD-UHFFFAOYSA-N 494.613 5.007 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)N[C@H](C)CC)cc1 223189802 VGBSINZKBLUHMC-MOPGFXCFSA-N 473.455 5.276 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 223196720 QEWLUTOKYOSFKD-AREMUKBSSA-N 450.598 5.572 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1 223242223 CUWDYRCETDTNSX-IBGZPJMESA-N 473.853 5.433 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccco1 223356600 HBFMHNJSAFJQJN-FGZHOGPDSA-N 479.403 5.401 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 223414094 NGELWJGNBABGHY-AREMUKBSSA-N 464.993 5.535 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 223741371 TYKDWHHWXMCOON-LXFBAYGMSA-N 490.619 5.540 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223772279 QITIZXUROMQPGN-JOCHJYFZSA-N 464.631 5.247 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)S(C)(=O)=O)cc1 223828081 OHRDUYLPTIDLLR-UHFFFAOYSA-N 470.594 5.465 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223831565 OUYZWZZRCGCKLI-FQEVSTJZSA-N 473.082 5.666 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 223943745 UROZFJHSTAGFDB-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 223967330 NSHXXFXAMNBRCB-LJQANCHMSA-N 491.459 5.774 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(Sc4ccc(Cl)cc4)nc3)CCOCC2)cc1 224028505 ZTDXOKPGLWOLES-UHFFFAOYSA-N 488.053 6.060 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224193661 MTZKVVLIHVUCJY-MHZLTWQESA-N 456.630 5.401 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 224198798 GQPYUMJJIXSXRA-QFIPXVFZSA-N 477.432 5.547 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1CSc1ccc(C)cc1 224343462 KRLVROUAEYEQRI-UHFFFAOYSA-N 460.643 5.875 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 224508527 VPWHPYZOHLSBHF-FQEVSTJZSA-N 471.425 5.309 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)c1 224547535 LKAGKICKMGQSLK-JWQCQUIFSA-N 476.001 6.489 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccccc2)c1C 224564543 CZIDPUFNETYPIT-SVBPBHIXSA-N 468.626 5.734 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224674446 ZSJUJWZDOQWTFD-FQEVSTJZSA-N 473.082 6.079 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 224729829 FXNBTYSXAHCSDY-JOCHJYFZSA-N 465.421 5.260 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 224740249 MZFYJNLOWGENEA-OAQYLSRUSA-N 451.007 5.151 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224783595 ZRMBWTLDFQINTO-LJAQVGFWSA-N 486.656 5.627 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224814955 IJQKESOXUCHMRS-NDEPHWFRSA-N 456.630 5.319 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 224840778 IRLXLCQLBPUBFC-FQEVSTJZSA-N 456.627 5.315 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224976633 MHSYHJTXYDMLET-MHZLTWQESA-N 490.619 5.294 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 225037066 SFJWXYLRSQAWAO-GOSISDBHSA-N 463.043 5.164 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225141780 GXJINQBCSCSFHL-IBGZPJMESA-N 491.459 6.019 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(OC)cc1 225190346 OYMBZAITCHRTBE-VWLOTQADSA-N 486.653 5.324 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225216904 HMIHLRYDUXUUBQ-NRFANRHFSA-N 451.394 5.014 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225357586 NKGWCUGJHBBCFL-NRFANRHFSA-N 495.447 5.277 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3cccc(Cl)c3)no2)n1Cc1ccccc1Cl 225538670 QZMFBVXBPSJFHZ-UHFFFAOYSA-N 495.391 6.094 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 225688105 XVPGNJUQKZVVPN-FDDCHVKYSA-N 495.516 6.339 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 225721148 QYZZUHCMWCDHTK-YCRPNKLZSA-N 485.839 5.748 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 225728925 LKQGLLGVLUGNLY-SANMLTNESA-N 460.643 5.191 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 225739483 UZWSDGZOLZATHD-CYFREDJKSA-N 493.475 6.183 0 40 JKAB O=C(Oc1ccccc1-c1ccccc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 250544185 XNQWVCDQOCFKAM-YTXLWCDMSA-N 461.517 5.130 0 40 JKAB Cc1ccc(Oc2cccc([C@@H]3CCCN(C(=O)c4cccc(Cn5ccnc5C)c4)C3)n2)cc1 257212815 CFBLTAIHPRATTM-RUZDIDTESA-N 466.585 5.755 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@H](c4cncc(Oc5ccccc5C)n4)C3)CCOCC2)cc1 257243984 IJKMFSVDOFNWIZ-QHCPKHFHSA-N 471.601 5.340 0 40 JKAB CC(C)(Oc1ccc(F)cc1)C(=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257321641 WCNBYOZCMNWHQU-SFHVURJKSA-N 456.945 5.622 0 40 JKAB O=C(C[C@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1 257332528 XXRKUPNGOALJKA-MBSDFSHPSA-N 493.406 5.445 0 40 JKAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260917413 DFLDHRVEXXCTGZ-IVZQSRNASA-N 483.461 5.294 0 40 JKAB CC[C@H](NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260949478 XGGGVTXRQDYETG-NYHFZMIOSA-N 483.461 5.294 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@@]1(C)CC[C@H]([C@H](CCC=C(C)C)C(=O)O)[C@@]1(C)CC3 299817486 FIWGZIBLJWZUEA-JLJBHMLXSA-N 498.748 8.115 0 40 JKAB biogenic,in-vitro O=C(Nc1cccc(Cl)c1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408535738 WESJSQGJPDHGLO-KRWDZBQOSA-N 463.386 5.186 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1NC(=O)c1ccc(C)cc1 408555165 FBIFVWCTDMKMKE-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2C)cc1 408628259 VLSAIVQGNCDNBP-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c(C)c1 408680248 QJXPWDZKVTUHIB-GOSISDBHSA-N 472.994 5.472 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1NC(=O)CC 408696876 FOLUVOTXFGYKCC-UHFFFAOYSA-N 474.966 5.680 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2cccc(Cl)c2)c1C 408698067 NFJFSPGBFWSLEN-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB Cc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c(C)c1 408704537 PFJJCOXHHKPEJY-VWLOTQADSA-N 450.991 5.983 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1-c1ccc(-c2ccccc2)cc1 408728054 ZLDSVNLSYDVLHG-UHFFFAOYSA-N 498.413 8.074 0 40 JKAB COc1cc(-c2nc(O)c3c(C)c(C)sc3n2)ccc1OCc1ccc(Br)cc1 408734462 GOAKFFSQXKFRQZ-UHFFFAOYSA-N 471.376 6.031 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 408843731 TUTIHXRPXFEHAM-UHFFFAOYSA-N 453.508 5.276 0 40 JKAB Cc1ccc2nc(Sc3ccc(/C=C4\NC(=O)N(Cc5ccc(Cl)cc5)C4=O)o3)[nH]c2c1 408935246 NBFWUTBJSAGZEG-ODLFYWEKSA-N 464.934 5.362 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O 409021140 YGPPYHBSPVPFMH-KXUVPBGPSA-N 472.813 6.682 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(F)cc1 409110511 DBNUDVUDQKIJNP-UHFFFAOYSA-N 464.762 6.750 0 40 JKAB CCCc1sc2nc(SCc3ccc4ccccc4c3)n(-c3ccccc3)c(=O)c2c1C 409114301 GPBCSENLBVCFBE-UHFFFAOYSA-N 456.636 7.154 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C)cc1 409145307 NMQBNTKDXSTQCX-DEOSSOPVSA-N 482.001 6.437 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)NC1CCCC1 409146967 UDIOUNZTCBGUGQ-UUYOSTAYSA-N 479.989 5.594 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O)Nc1ccccc1Cl 409222014 AYBMNXPUGODAMZ-LPYMAVHISA-N 496.947 5.733 0 40 JKAB O=C1N/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N1Cc1ccc(Cl)cc1 409236345 FGPDBLHTUSHVSO-OEAKJJBVSA-N 459.908 5.575 0 40 JKAB O=C(COc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Cl)Nc1ccccc1F 409370313 OSDXGRTWDUVPSO-BKUYFWCQSA-N 482.920 5.738 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2c(C)cc(C)cc2C)c1 409379543 XOALDDUODUQBEQ-VWLOTQADSA-N 491.613 5.397 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccc(C)cc3)n2)sc(C(C)=O)c1C 409387107 ZOYVKXJKOFOQMN-UHFFFAOYSA-N 483.615 5.240 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(C)cc(C)c2OCC(=O)O)cc1-c1ccccc1OC 585264762 LMGKOEORAGSYQI-UHFFFAOYSA-N 472.541 5.363 0 40 JKAB CCCOc1ccc(OCc2nc(N3CCC[C@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc1 585267366 LIUCPFZVIXGARF-QHCPKHFHSA-N 467.953 5.538 0 40 JKAB CCCC[Sn](CCCC)(CCCC)c1ccc(OC(F)=C(F)F)cc1 1772714893 DYGWQDJIBIHCOI-UHFFFAOYSA-N 463.172 7.157 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(CNc3cccc(C)c3)n2-c2ccccc2)cc1 648274 IQARHHIPYLJOPX-HXUWFJFHSA-N 485.613 5.510 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 678337 QPBGKDPMPFTWAC-UHFFFAOYSA-N 457.264 6.036 0 40 JKAB COc1ccc([C@@H]2[C@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccccc2Cl)cc1OC 720330 DMHCTQBQZWUUFC-PKTZIBPZSA-N 458.341 5.855 0 40 JKAB COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)cc1 865686 CVTGSGOHOMDDSE-DLBZAZTESA-N 464.875 5.135 0 40 JKAB CCc1ccc(NC(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 865786 OAVAEHNNZAJGDX-DZGCQCFKSA-N 499.356 6.182 0 40 JKAB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)cc1Br 907672 VYBJGNIRUPBALY-UHFFFAOYSA-N 474.428 5.020 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1CCc1ccccc1 923651 QDYORQSASUQUKH-HXUWFJFHSA-N 457.603 5.319 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cc1 1011794 LLISBUUUAVRRMW-UHFFFAOYSA-N 486.593 5.617 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)Nc3ccccc3OC)cc2c1 1335651 SWRHEDJSOIBWPL-UHFFFAOYSA-N 487.556 5.178 0 40 JKAB COc1ccc(Cl)cc1N(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccs1 1380076 MEKXIDJRFXQRBQ-OAQYLSRUSA-N 458.967 5.450 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1nc(-c2ccncc2)ncc1S(=O)(=O)c1ccccc1 1390140 SBWTZVRCUMHJBO-UHFFFAOYSA-N 470.579 5.470 0 40 JKAB CCc1ccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3n2)cc1 1469215 VXMAGQDKWFSIBO-DHZHZOJOSA-N 461.609 5.935 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1 1844999 KXLCROYKIDYJHB-UHFFFAOYSA-N 451.514 5.221 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccccc4Cl)c3)nc2c1 1858336 CTCWNAJNXSEMBN-OAHLLOKOSA-N 469.368 7.333 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)sc2c1CC[C@@H](C(C)(C)C)C2 1918723 ZDSGIGSJAYILHN-JZUUQJBKSA-N 471.619 5.745 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OCC)C1c1ccc(Cl)cc1 2024303 RXPDMACHEDJRGX-UHFFFAOYSA-N 483.008 5.684 0 40 JKAB CCOc1ccc(NC(=O)c2cc(-c3cccs3)nc3c(C)cc(Br)cc23)cc1 2079560 WCASCPRPSRCMFU-UHFFFAOYSA-N 467.388 6.685 0 40 JKAB Fc1ccc(COc2c(Cl)cc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 2093466 FSMAKJIUULRCKX-UHFFFAOYSA-N 468.355 8.116 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 2116997 BVACTJGUOIHHLY-WQRHYEAKSA-N 461.923 5.072 0 40 JKAB CC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)C1(C)C 2126370 CQQNBMVDVWGBMD-JZWVFCOJSA-N 468.766 8.740 0 40 JKAB biogenic COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1OC 2224527 XYMKQUXTLNOTIE-IZZNHLLZSA-N 486.959 5.470 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 2249415 ZLXLTACIJXDJME-LOSJGSFVSA-N 456.933 5.461 0 40 JKAB COc1ccc(-c2cn3c(C(=O)Nc4cccc(OC)c4)c(-c4ccccc4)c4c3n2CCCC4)cc1 2359745 VGISLHKBYHWRBV-UHFFFAOYSA-N 491.591 6.681 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4ccc(OC)cc4)c23)CO1 2399056 GYGWCWWRWBWJKN-JOCHJYFZSA-N 475.661 5.394 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1 2443143 MAMJANMNVAFKNE-UHFFFAOYSA-N 495.004 6.054 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccc(C(C)(C)C)cc1 2448251 GQIPRQPACNVULV-UHFFFAOYSA-N 496.986 6.666 0 40 JKAB COc1ccccc1[C@@H]1c2c(oc3ccc(Cl)cc3c2=O)C(=O)N1c1nc(C)c(C)s1 2448815 KYBGBIIMRHVQRK-LJQANCHMSA-N 452.919 5.278 0 40 JKAB CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2)cc1 2717591 KLQLXHZANNLSHS-DEOSSOPVSA-N 462.615 5.641 0 40 JKAB CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c2ccccc12 3009727 WPBPEPQJZWSLBV-XHPQRKPJSA-N 450.538 5.326 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3011129 ZPEXODJSPVBAMZ-KBXCAEBGSA-N 498.383 5.543 0 40 JKAB Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Sc1ccc(Cl)cc1Cl 3133363 XGSUIZIOFMUVDW-UHFFFAOYSA-N 482.261 6.427 0 40 JKAB O=C(c1cccc(Br)c1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1 3140705 XYJJJDMIVBUNBR-HSZRJFAPSA-N 465.778 6.372 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1Cl 3224494 CXCKTENTUOSURK-UHFFFAOYSA-N 479.842 5.302 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ncc(Cl)cc3Cl)n2CC(C)C)cc1 3256970 SHDASQYKDKXLEU-UHFFFAOYSA-N 466.394 5.042 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCc1c(F)cccc1Cl 3276043 MBGCULXCUWHKCB-UHFFFAOYSA-N 451.970 6.661 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)C(=O)NCCC1=CCCCC1 3285225 FMIWYYKRNLDUEK-FQEVSTJZSA-N 480.722 6.845 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)CC)sc2c1CCCC2 3318949 QJAUTDCSQDIKMC-HNNXBMFYSA-N 499.658 5.215 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)COC(=O)/C=C/c1ccco1 3325221 UFEINIMNWWAKGL-SOFGYWHQSA-N 494.352 5.687 0 40 JKAB O=C(Cc1ccc(Cl)cc1Cl)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 3441307 PAFAKZIQCXKGFC-UHFFFAOYSA-N 454.397 5.711 0 40 JKAB O=C(CSc1nc2ccccc2s1)Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 3534346 QCOZIQAKUUKYEY-UHFFFAOYSA-N 495.585 5.981 0 40 JKAB Cc1cccc(N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccc(F)cc2)c1 3635122 DMVGSBQBKIHEAH-QHCPKHFHSA-N 488.584 5.498 0 40 JKAB COc1ccc(-c2onc(C(=O)c3ccc(Br)cc3)c2S(=O)(=O)c2ccccc2)cc1 3848864 ZBSGVOVSUYDEDW-UHFFFAOYSA-N 498.354 5.177 0 40 JKAB biogenic Cc1cccc([C@]2(C)CC(C)(C)N(C(=O)CSc3nc4ccccc4o3)c3ccccc32)c1 4181395 BSZCIDVIPLQDGD-NDEPHWFRSA-N 456.611 6.750 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 6177862 CHNHJNIJGZBJHZ-UHFFFAOYSA-N 477.630 5.463 0 40 JKAB Cc1cccc(NC(=S)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1 6442539 NUFPKDBDDHSLJF-UHFFFAOYSA-N 463.584 5.026 0 40 JKAB COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc1OC 8434911 LUKDOXWPGVKLKJ-ACCUITESSA-N 452.432 5.592 0 40 JKAB O=C(CCCc1ccccc1)Nc1ccc(Cc2ccc(NC(=O)CCCc3ccccc3)cc2)cc1 8452466 UCDPKEYAQPKWDK-UHFFFAOYSA-N 490.647 7.200 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(N4CCCC4)c(F)cc3c2=O)c1 8596172 UMTVWLYKBJONQV-UHFFFAOYSA-N 490.600 5.239 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc54)sc3c2)cc1 8673998 BAVRQZBLWZPSRG-UHFFFAOYSA-N 459.596 5.538 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2ccccc2CN2CCCC2)cc1 8734395 MJJVVKLOBOEIOS-UHFFFAOYSA-N 473.642 5.252 0 40 JKAB O=C(C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)=NC1=O)Nc1ccccc1F 8745513 NKOJQIOKEDFSLU-PZJWPPBQSA-N 496.951 5.250 0 40 JKAB CS(=O)(=O)N(C[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)c1ccc(F)cc1 8754345 YKBUBGKQSFXAFO-SFHVURJKSA-N 481.376 5.068 0 40 JKAB CCc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1 8756823 RMXCBXRTKNYSGB-UHFFFAOYSA-N 480.511 5.997 0 40 JKAB CCOc1ccc(N2C(=O)N(Cc3ccc(Br)cc3)c3ccccc3S2(=O)=O)cc1 8757034 VZCIWFMQNXEDBV-UHFFFAOYSA-N 487.375 5.183 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)N1CCc2ccccc2C1 8759676 DJWMCTJICUQVLQ-INIZCTEOSA-N 493.991 5.244 0 40 JKAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4ccc(Cl)c(Cl)c4)ccc23)cc1 8763286 YSJKEOFCACQZOU-UHFFFAOYSA-N 455.293 6.037 0 40 JKAB biogenic CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)c1cncc(Br)c1 8772354 PUMRDFGHINTUDO-UHFFFAOYSA-N 495.808 5.682 0 40 JKAB c1ccc(Oc2ccc(C3=NN4[C@@H](C3)c3ccccc3OC43CCC(c4ccccc4)CC3)cc2)cc1 8836968 XFSPFSIYLZHIEF-GLDLRKKTSA-N 486.615 8.077 0 40 JKAB Cc1ccc(C)c(OCCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)c1 8871273 GKEJDRVGRGRCAJ-OAQYLSRUSA-N 474.004 6.296 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C)c1ccc2ccccc2c1 8899931 PSYJZLFEYPXXIC-MRXNPFEDSA-N 466.994 5.170 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(C)c(Cl)c5)o4)ccc3o2)cc1OC 8903921 ROHPDGCHLATGHN-UHFFFAOYSA-N 488.927 6.986 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(Cl)c4)o2)N3)C1 8919586 LRJMSUYGPLVQBV-IVZQSRNASA-N 455.023 7.632 0 40 JKAB CCOc1ccc(-c2nnc(SCC(=O)N3c4ccccc4OC[C@H]3c3ccccc3)o2)cc1 8965696 SQHXQZSLYVFOMU-QFIPXVFZSA-N 473.554 5.394 0 40 JKAB COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)sc3n2)c1 9008512 USFUPWRNJHNGAK-UHFFFAOYSA-N 477.895 6.479 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)cc(Cl)c2)c1 9009297 PKDCCWDGEZIKQS-UHFFFAOYSA-N 473.385 6.098 0 40 JKAB O=C(NCCSCc1c(F)cccc1Cl)C1CCN(Cc2c(F)cccc2Cl)CC1 9063689 QWLOWQCAZPNAGO-UHFFFAOYSA-N 473.416 5.533 0 40 JKAB CC(=O)[C@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3c(ccc4ccccc34)N12 9089695 JQGVMZCUNUMEHY-YZALVSPHSA-N 484.555 5.402 0 40 JKAB Cc1cccc(-c2nc3c(c(SCc4cc(C)ccc4C)n2)Cc2c(CO)cnc(C)c2O3)c1 9116442 BXZAGDVTIKUSCE-UHFFFAOYSA-N 469.610 6.253 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1ccc(C)cc1 9119104 RLZBEVFDUCZREH-UHFFFAOYSA-N 492.616 5.485 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)NCCc3c[nH]c4ccccc34)[C@H]2c2cccs2)cc1 9125380 KENNHZGGBZEVEL-NVQXNPDNSA-N 457.599 5.381 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)c1c(ncn3nc(-c4ccccc4O)nc13)O2 9185251 JWLPYPMDTKAAIX-QHCPKHFHSA-N 472.508 5.277 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 9215779 LKUSWQAHJXLNQB-OAQYLSRUSA-N 461.543 5.054 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1 9255374 QRYYYSTZLYMDMM-UHFFFAOYSA-N 488.613 5.066 0 40 JKAB O=C(/C=C/c1ccccc1)Oc1ccccc1C1=NN(C(=O)/C=C/c2ccccc2)[C@H](c2ccccc2)C1 9281803 NAJVHIWNUFKZFR-VJRWCLJMSA-N 498.582 6.697 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(Cl)cc2)c1 9308119 IXSFCMUUYBQLKN-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1 9375366 JMXBGSSGJLCIMX-QQTULTPQSA-N 466.606 6.207 0 40 JKAB COc1ccccc1-n1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCc1ccccc1 9390957 QBOPZCPHTMEZSY-UHFFFAOYSA-N 488.657 5.401 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(OCc3ccc(F)cc3)cc2O)cc1OC 9410809 MMMOHAQJRRPLRV-UHFFFAOYSA-N 488.437 6.203 0 40 JKAB CCOc1ccc(CN(C)C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)cc1OC 9442465 NJTWDRUVVUETJB-UHFFFAOYSA-N 458.967 5.333 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)cc1 9455705 YBYLLKLWFAVXEY-JOCHJYFZSA-N 464.027 5.129 0 40 JKAB CCOc1ccc(NC(=O)c2sc3nc(-c4cccs4)cc(-c4ccc(F)cc4)c3c2N)cc1 9461744 GPUGYHWZPGMWAK-UHFFFAOYSA-N 489.597 7.064 0 40 JKAB C[C@H]1CC2=C(N=C3SC=C(c4ccc(F)cc4)N3[C@@H]2c2ccccc2)/C(=C\c2ccccc2)C1 9479527 GTORHARCWNGCHA-PIWDEZSFSA-N 464.609 8.051 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2ccccc2)N2CCC(Cc3ccccc3)CC2)c1C 9494710 APAKGBCDWFIINW-SSEXGKCCSA-N 494.704 7.661 0 40 JKAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9544534 UZGWSLPKWMZFGT-IBGZPJMESA-N 463.950 5.188 0 40 JKAB COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5cccs5)nc4c32)cc1 9583959 CUBVUVFUJOZTTR-JOCHJYFZSA-N 492.564 5.641 0 40 JKAB Cc1ccc(SCCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1 9630149 OSMUHLTTYOWJSH-UHFFFAOYSA-N 464.681 7.333 0 40 JKAB CCc1ccc(-n2c(S[C@@H](C)C(=O)N(C)Cc3ccccc3)nnc2-c2ccncc2)cc1 9632388 VBAICQXCJKVUKK-IBGZPJMESA-N 457.603 5.031 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)cc(=O)c3c2)cc1 9660260 QOHOJAPDUJURAG-UHFFFAOYSA-N 453.582 7.307 0 40 JKAB biogenic COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(F)cc2)N(c2ccc(Br)cc2)C3=O)cc1 9679048 KWIOGFVMHFUYCN-QHCPKHFHSA-N 478.321 5.737 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(CNC(C)=O)s4)cs3)[C@@H](c3ccco3)C2)cc1 9951896 LJBYYJFYXDBVFZ-OAQYLSRUSA-N 478.599 5.465 0 40 JKAB C[C@H](OC(=O)c1ccccc1S[C@@H](C)c1nnc(-c2ccccc2)o1)c1nnc(-c2ccccc2)o1 9958306 ZAHNAHKGKZZXOG-ROUUACIJSA-N 498.564 6.558 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2cccc(Cl)c2)cc1 10111853 WNXGTZDNCYPJNW-FQEVSTJZSA-N 499.076 6.019 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2)c(OC)c1 10314449 BUXNGYHBGZFELC-UHFFFAOYSA-N 496.629 5.373 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1C 10363717 MZLAQAUXVCZJDG-UHFFFAOYSA-N 463.814 5.449 0 40 JKAB O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)[C@@H]1CCCN1C(=O)c1cccs1 10971765 BPZCSTPLOFXIBH-INIZCTEOSA-N 465.522 5.058 0 40 JKAB CCOc1ccccc1-c1nc(CC(=O)Nc2cc3oc4ccccc4c3cc2OC)cs1 11426890 JLALULSTNZUVNK-UHFFFAOYSA-N 458.539 6.298 0 40 JKAB Cc1cccc(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccco4)c3c2N)c1 12250430 JWDNWVZUFJBDLM-UHFFFAOYSA-N 459.958 7.020 0 40 JKAB COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1OC 12447066 YXWRUCLGCHYNHC-AREMUKBSSA-N 468.557 5.598 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cccc(I)c3)c3ccccc3n2)c(C)c1 12483596 JFFCTKGQSQSFIT-UHFFFAOYSA-N 478.333 6.376 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cccs1 12590495 JOIKBTBMAYPWQZ-UHFFFAOYSA-N 491.425 6.042 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C45CC6CC(CC(C6)C4)C5)nc(SCC(=O)N4CCCC4)c23)C1 12636491 JOOQVLCRDJSFRG-UYTITELCSA-N 481.731 5.998 0 40 JKAB CC1(C)C[C@]2(CCO1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc4c(c3)OCO4)=NN12 12661312 IDCGBUCRKSCJJD-JPYJTQIMSA-N 471.351 5.007 0 40 JKAB biogenic COc1ccc(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NCc2ccccc2)c2ccco2)cc1OC 12705829 JVZOJQMYRJUENL-AREMUKBSSA-N 488.515 5.140 0 40 JKAB O=C(Nc1cc(Cl)ccc1C(=O)NC1CCN(Cc2ccccc2)CC1)c1cccs1 12781134 ZBVIQWZAPWJUCP-UHFFFAOYSA-N 453.995 5.048 0 40 JKAB Brc1ccc(-c2csc3ncnc(NCc4ccc(-n5ccnc5)nc4)c23)cc1 12790640 HQMJIFLODCZQOB-UHFFFAOYSA-N 463.364 5.314 0 40 JKAB O=C(Oc1cccc(Cl)c1Cl)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13042079 SSBCRABXOUWUPI-UHFFFAOYSA-N 453.675 5.883 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2-c2ccc(C)cc2)cc1 13148317 YJTYIOBRCMIGEV-UHFFFAOYSA-N 471.582 5.863 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1Cl 13423956 YPATZXVBYRLTPK-UHFFFAOYSA-N 450.395 5.082 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13497702 RSTQKKCXAPMPDT-SANMLTNESA-N 497.060 5.782 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 13499279 UEFLAQFOFPETLL-HSZRJFAPSA-N 462.598 5.105 0 40 JKAB Cc1cccc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 13500319 HSIALBKRIYVOAO-MUUNZHRXSA-N 492.627 5.271 0 40 JKAB CCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584491 WZVGIBGHWFBKGZ-UHFFFAOYSA-N 481.437 5.019 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc1 14270710 WHZMUTRTTFJREF-MDWZMJQESA-N 457.555 5.647 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)c3)nc2c1 14277987 XGKXCPVAHNOBTI-JXMROGBWSA-N 489.358 8.022 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CC[C@]4(O)CCCC[C@H]4[C@H]3CCCC)ccc12 15955782 HQHYUDWSTNBWEV-CTVOUCONSA-N 483.649 5.535 0 40 JKAB biogenic COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C)cc3Cl)n2)cc1Br 16285094 ZRDCTFOPEOMNHA-UHFFFAOYSA-N 496.839 5.670 0 40 JKAB CCCCOc1ccc([C@@H](CC(=O)c2ccccc2)Nc2ccc(Br)cc2)cc1 16639251 OGMXWXSWIYMXAO-XMMPIXPASA-N 452.392 7.054 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCc3nnc(S)n3-c3ccccc3)cc12 16687739 DFLQKFADKDGFKK-UHFFFAOYSA-N 471.538 5.725 0 40 JKAB Cc1ccc(-n2c(SCc3nc(-c4ccccc4Cl)no3)nc3ccsc3c2=O)cc1 16842959 OFDCMROZZIXSGF-UHFFFAOYSA-N 466.975 5.751 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c([nH]c4ccccc43)c2=O)cc1 17052091 UWCQHROXGKENBQ-UHFFFAOYSA-N 458.518 5.045 0 40 JKAB Clc1ccc(-c2csc(N3N=C(c4ccc5c(c4)CCCC5)C[C@H]3c3ccccc3)n2)cc1 17143524 MIQSHTHKGGYUTE-MHZLTWQESA-N 470.041 7.698 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccc(Cl)cc3)ccc2Cl)c1C 20106323 XAUZICYQILOEFD-UHFFFAOYSA-N 477.413 5.683 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3nc4ccc(C(=O)OC(C)C)cc4s3)o2)cc1Cl 20411829 NHIGNTBEVGHJIV-UHFFFAOYSA-N 454.935 6.336 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 20767247 WGBUHVJFBXEISH-UHFFFAOYSA-N 470.978 5.051 0 40 JKAB CN1CCc2c(sc(NC(=O)CCCSc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1 20779494 OHWBYUQSOVCYIJ-UHFFFAOYSA-N 497.686 6.663 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 22527169 ACBAPYJCFIFSJH-QHCPKHFHSA-N 453.007 5.822 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 22537301 RUTDKBPUBQSKKU-UXBLZVDNSA-N 455.341 5.812 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1 22565627 DWQZZSMVZFKDJT-FQEVSTJZSA-N 458.602 6.767 0 40 JKAB O=C(N[C@H]1CCSc2ccccc21)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23844730 ZADBEHYQXFNAGL-KRWDZBQOSA-N 455.933 5.324 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1 32115544 NOIXZZLUEXHFOG-UHFFFAOYSA-N 487.581 5.909 0 40 JKAB CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Cl 33535945 KYKFCSAPJXFNHT-OVCLIPMQSA-N 456.303 5.008 0 40 JKAB CC(C)(C)c1cc(-c2nc3ccc(Cl)cn3c2Nc2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O 35615858 NZTAPAUYFZOWDT-UHFFFAOYSA-N 492.019 7.428 0 40 JKAB Cc1ccc(NC(=O)c2nnc3c(-c4cccc(Cl)c4)c(C(C)C)nn3c2C)cc1Cl 40385093 JLZVWGVYRFWQQC-UHFFFAOYSA-N 454.361 6.091 0 40 JKAB O=c1[nH]c(N2CCN(c3ccccc3Cl)CC2)nc2c(-c3ccc(Cl)cc3)csc12 44169374 ZGTPCKZONYPRMC-UHFFFAOYSA-N 457.386 5.285 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(Cl)c(Cl)c1 57316260 TWLQXSMZVVWBJC-UHFFFAOYSA-N 484.202 5.820 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccc(Cl)cc1 59186103 STZJJBUZJBFSIM-JAIQZWGSSA-N 473.878 6.829 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1 59472569 FRQGHPFIBUMZDV-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)c(Br)c3)no2)cc1F 67207762 KXUZHWLIGDCGQW-UHFFFAOYSA-N 473.277 5.193 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3cccc(OC)c3OC)C2)c(OC)c1 95945107 NYEGNEAJIUKCES-QFIPXVFZSA-N 480.948 5.366 0 40 JKAB O=C(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(F)cc1 101016025 GKMHNICUWXRSMF-NRFANRHFSA-N 463.875 5.518 0 40 JKAB COc1ccc(C(=C2[C@@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 101340365 QWHCTKJGSFEBNJ-LYWOHPCHSA-N 493.559 5.136 0 40 JKAB COc1ccc(C(=O)Nc2oc3c(C)cccc3c(=O)c2-c2ccc(OC)c(OC)c2)cc1OC 101394548 ILABGDRGDVNCBR-UHFFFAOYSA-N 475.497 5.055 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ncnn4[C@H](c4cccc5ccccc45)C3=C(O)C2)c(OC)c1 102602049 BUUQXBNIZBVJKB-MRDQGFSESA-N 452.514 5.514 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc(C(C)(C)C)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 103534354 QMYPAXCISJEOPZ-RSXGOPAZSA-N 465.424 7.842 0 40 JKAB O=C1S/C(=C\c2ccc(I)cc2)C(=O)N1Cc1ccc(F)cc1Cl 106743584 PITLCRTUDUVHJG-CHHVJCJISA-N 473.694 5.320 0 40 JKAB C[C@]1(c2ccc(Br)cc2)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(F)cc3)=NN21 106937312 WDSNLJYTUUHHJY-FYYLOGMGSA-N 471.757 6.658 0 40 JKAB C[C@H](CC[C@](C)(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118917992 YTYFNWLHEUUCIW-DQPIQFKVSA-N 450.707 7.250 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1(C)C 118928814 PTDBQIJPNPGLEF-AFJAJXPWSA-N 456.755 8.596 0 40 JKAB COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2c(F)cccc2Cl)C1=O 215151127 HYUQSFVAUMNXQP-LZYBPNLTSA-N 456.720 5.487 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222449710 BUAOKWIVMKPULS-VWLOTQADSA-N 485.628 5.221 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 222630526 NOFJODNQWKAVRS-KRWDZBQOSA-N 477.468 5.014 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4ccccc4c3)ccc2C)cc1C 222770961 GZDGWXOVWBVDBY-UHFFFAOYSA-N 458.583 5.496 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1)c1ccc2c(c1)CCCC2 223067891 RGUBJXBHOBCNTQ-RUZDIDTESA-N 462.615 5.556 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(OC3CCCC3)cc2)cc1OC 223258404 WUMVIXOICQLNPS-QJOMJCCJSA-N 476.529 5.028 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223269069 XHMGNBRCZBZAMX-HXUWFJFHSA-N 471.812 5.359 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 223300370 FEIQJLUVTZTCLK-XMMPIXPASA-N 469.412 5.312 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 223325573 MAXHSIYNCAUCFF-RTFZILSDSA-N 453.995 5.455 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 223407295 NNHBHXLQKMWYCJ-LOSJGSFVSA-N 469.566 5.301 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 223421703 AJJTZFPBURGEJI-UFHPHHKVSA-N 472.629 5.237 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)c1 223435587 AVECAAQTRATNQS-QFIPXVFZSA-N 464.631 5.377 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223506703 RYZQYRMBDYFBGG-XZOQPEGZSA-N 479.531 5.459 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c2cc(C)cc(C)c2)cc1 223553577 KKVIXPWGWTYDMS-UHFFFAOYSA-N 498.604 6.345 0 40 JKAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223668846 RBJXRUZQCNMZEB-RTWAWAEBSA-N 476.385 5.184 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223735381 QCABWWAPOMPIFS-RUZDIDTESA-N 452.639 5.395 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223737947 DNXKIOVBFUAZKO-FCHUYYIVSA-N 490.412 5.574 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223932955 XNEUFYRQYBIMFI-SFHVURJKSA-N 475.460 5.965 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1 223995323 PUPDVHGTVBWEEN-LOSJGSFVSA-N 453.571 5.008 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 224194819 AKZHFHKJWDPPGL-RUZDIDTESA-N 487.109 6.387 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224244566 LUURVGILHPMSMZ-MUUNZHRXSA-N 470.657 5.791 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1C 224259167 KPLFQDYWVFXPFB-KAYWLYCHSA-N 467.642 5.737 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224389593 BAPFVEIWHKEFSK-SANMLTNESA-N 477.048 5.746 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccc(C)cc3)c2)cc1 224472855 GHEVUZAFEAVARY-UHFFFAOYSA-N 461.558 6.182 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 224490296 ALZXECKXPCEBSD-DEOSSOPVSA-N 475.460 6.019 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1COc1ccc(C(C)(C)C)cc1 224523093 PBVIOZMCEKECOV-UHFFFAOYSA-N 463.574 6.231 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)c1 224548268 UCKRKUQTVKLSGG-RPBOFIJWSA-N 485.565 5.534 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 224705552 UIJMEYBNCQQWKM-QHCPKHFHSA-N 477.070 5.161 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224783637 ZRMBWTLDFQINTO-GDLZYMKVSA-N 486.656 5.627 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)c(Cl)c1 224898313 RHMXOFILYFPMDX-UHFFFAOYSA-N 477.413 5.430 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)ccc1F 224913358 MZRPYKHHUFRUKV-RPBOFIJWSA-N 477.992 6.928 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)(C)C 225174355 ZBWYNDLXYIWKPN-FQEVSTJZSA-N 468.613 5.368 0 40 JKAB O=C(O)C[C@H](NC(=S)Nc1cccnc1Sc1ccc(Cl)cc1)c1ccc(F)cc1 225222785 UDVMUHROGIYGIJ-SFHVURJKSA-N 461.971 5.528 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1C 225283020 OJWVTEOXHZZELG-IZZNHLLZSA-N 489.645 5.069 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225333432 RHJXELLGLDVKPD-FQEVSTJZSA-N 473.803 5.662 0 40 JKAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)CCc1ccc(Cl)c(Cl)c1 225340830 XHXVYCOWTRGWIG-UHFFFAOYSA-N 469.166 5.397 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 225393066 UOIVAKLYVVTGOZ-GDLZYMKVSA-N 486.631 5.847 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 225398625 CUMQLIVQYQUDPM-SANMLTNESA-N 497.466 6.092 0 40 JKAB CCN(CC)CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1 225529349 WQFVMQCCWNAKCP-UHFFFAOYSA-N 463.449 6.555 0 40 JKAB CCOc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)n2)cc1 225534687 CROYIWSMGIIAHF-UHFFFAOYSA-N 470.554 5.186 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCN4CCC(C)CC4)cc3)CCCCC2)cc1 225558905 MNNCNERQDXILLH-UHFFFAOYSA-N 450.623 5.647 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1 225568438 AYPMZRVMICUWAI-FTJBHMTQSA-N 473.646 5.308 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1NC(=O)C(C)C 225743422 QZARCZGBWDCNEE-DEOSSOPVSA-N 468.644 5.379 0 40 JKAB CCOc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)cc1C(C)(C)C 231425408 ZYZMEGLGHWHOBY-UHFFFAOYSA-N 454.375 6.006 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)c(F)c2)O3)cc1 257291051 QFJUVUNDIDQMPS-MUUNZHRXSA-N 495.978 5.380 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccc(-c4ccc(C)cc4Br)o3)N21 260786452 XEAGIPWMOVEFQB-RTOPAQNCSA-N 468.420 6.392 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2C)cc1 408546817 GOYUVHLCLKVFLN-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1 408551565 NQMZZENBQMIFLI-PCLIKHOPSA-N 486.593 5.386 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408556768 LLCJZUFFQVRVJD-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 408558467 RKQACLHXNWXHOO-UHFFFAOYSA-N 487.767 5.620 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)cc1 408584669 STYGYUBOMSMILL-UHFFFAOYSA-N 487.021 5.809 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1C 408587382 BQTNTQZVWDJUAN-OAQYLSRUSA-N 477.413 5.139 0 40 JKAB Clc1ccc(NCc2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)c(Cl)c1 408604823 FIOLBXNOWXXELM-UHFFFAOYSA-N 477.218 8.645 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)NC(C)C 408610831 WCCIWWXULCEFMI-UHFFFAOYSA-N 458.967 5.380 0 40 JKAB O=C(O)c1cccc(NCc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)c1 408613780 VOTOHBWFHUBNBH-UHFFFAOYSA-N 452.337 7.036 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)ccc1OCc1c(C)cc(C)cc1C 408633379 KFRKFJZTIFDSRK-QFEZKATASA-N 474.582 6.294 0 40 JKAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408639296 FNQOEQNUXGMUNO-IBGZPJMESA-N 477.004 6.730 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 408670364 ZOKOXBUIMMIJED-AMZDPNTKSA-N 493.644 6.225 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(NC(=O)c5ccccc5)cc4)c3)C(=O)[C@@H]2C1 408678614 FVINWWBQUXGHLW-JWQCQUIFSA-N 479.536 5.037 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC(C)C)cc2)c(OC)c1 408693208 MTQNGBKRONLDLG-UHFFFAOYSA-N 486.615 5.257 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)N1CCCCCC1 408693506 XYHFSCWFZAPZNH-UHFFFAOYSA-N 491.824 5.472 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccccc3OC)nc2-c2ccc(Br)cc2)cc1 408699920 XFUACLMHCSLJFJ-UHFFFAOYSA-N 493.361 5.356 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3C(C)C)sc2c1 408750973 USVCDJRHLVCMGA-UHFFFAOYSA-N 475.639 6.711 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S1 408794711 BASMXOXQEZPITN-UHFFFAOYSA-N 490.786 6.134 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 408815101 UIZMXLZREFMRAT-BKUYFWCQSA-N 495.940 5.867 0 40 JKAB O=C1OC(c2sc3cc(Br)ccc3c2Cl)=N/C1=C/c1cccc(Br)c1 408844336 NLAPIZQCIZRJNK-NTUHNPAUSA-N 497.595 6.424 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC(=O)O 408879226 BJZNUZOEHOZHMV-MFOYZWKCSA-N 482.341 5.092 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 409008467 ZFKDYMKSFTXVBU-UQQQWYQISA-N 477.557 6.082 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3cccc(C)c3)C(C)C)n2CC)cc1 409061419 XAIMUIWTNLALGZ-HSZRJFAPSA-N 479.650 5.027 0 40 JKAB O=C1N/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1C1CCCCC1 409088644 GBGAUAWZUKNLNM-MOSHPQCFSA-N 473.342 5.393 0 40 JKAB Cc1cccc(COc2ccccc2[C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)c1 409114618 IOQUOVPQCDJOOW-RUZDIDTESA-N 469.537 5.640 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1ccccc1Cl 409116544 MHZURXCXNIETQU-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)c(OC)c2)c2ccccc21 409117563 PFLWHUVSQUSJSP-STZFKDTASA-N 464.359 5.944 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OC 409130576 WLHQZMSQXVMAKC-GXPOEHQZSA-N 459.995 6.195 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1 409130953 OOOZDDYUMGPTIL-HZHRSRAPSA-N 486.033 6.934 0 40 JKAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)CSCc3ccccc3Cl)[C@](O)(C(F)(F)F)[C@@H]2C1 409180261 VPWTWNLPZMLZOH-STXHMFSFSA-N 462.965 5.485 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1ccc(Br)cc1 409189127 DCIPAHSNJURDNK-UYRXBGFRSA-N 478.298 5.021 0 40 JKAB CC(=O)Oc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccccc2Cl)OC1=O 409190595 ZYVCCHLQPGNDAG-CHHVJCJISA-N 499.542 5.135 0 40 JKAB CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(c2ccc(Cl)cc2)C1=O 409196223 XUFIVVWMNISELR-LICLKQGHSA-N 496.766 5.285 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(C)cc1 409250881 ONLOZUCYBQBWAH-BUVRLJJBSA-N 456.542 5.374 0 40 JKAB CCCCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 409309668 KRTSJHHDCPOARU-UHFFFAOYSA-N 466.603 5.011 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 409313847 DHLAQRWLQUAFOK-XMMPIXPASA-N 480.973 5.153 0 40 JKAB CCC[C@@H](C)NC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409322306 IXHXBPRODJUNET-CQSZACIVSA-N 477.841 5.143 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409351436 WIEPRWXTIVUSEP-UHFFFAOYSA-N 474.630 5.995 0 40 JKAB O=C(O)c1ccc(-c2ccc(Cl)cc2OCc2ccccc2)nc1Cc1ccc(F)cc1Cl 585265601 OXQCJVWSHUIJNM-UHFFFAOYSA-N 482.338 7.063 0 40 JKAB CCCCCC(=O)N1CCCCN(CC)C(=O)c2ccccc2OC[C@H]1Cc1ccccc1 643561112 PNAQQANYQDOQEG-XMMPIXPASA-N 450.623 5.342 0 40 JKAB Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4CCCC[C@H]4NC(=O)OC(C)(C)C)CC3)n2)s1 2037835853 CUAFMNWMXCKGEU-PZJWPPBQSA-N 499.681 5.380 0 40 JKAB Cc1cnc(Nc2cccc([C@H]3CN(C(=O)CN(CCC(C)C)c4ccccc4)CCO3)n2)s1 2037835872 DYXAHINYWIPFCF-HSZRJFAPSA-N 479.650 5.043 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(CNc3cccc(C)c3)n2-c2ccccc2)cc1 648301 HLADGUUSNXUZNX-HXUWFJFHSA-N 457.603 5.616 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2ncc(-c3ccccc3)n2S(=O)(=O)c2ccc(C)cc2)cc1 873691 UXZVXNMOAUTBBR-HXUWFJFHSA-N 491.638 5.523 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)Nc2ccc(OC)cc2)cc1 884187 QUQQCFFIKUDBTK-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)cc1 892418 WILRIWITAPWEBO-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCc2ccccc2C1 999627 VEBWMBOGKXONRE-ZWKOTPCHSA-N 460.887 5.395 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3)CC2)cc1OC 1080727 YRLNHSSXEODIJL-UHFFFAOYSA-N 485.506 5.302 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccccc3OC)cc2c1 1327166 DCSCPYFDHIOUGB-UHFFFAOYSA-N 455.558 5.642 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3F)cc2c1 1327240 NFMXAYHWZZBQBB-UHFFFAOYSA-N 473.504 5.193 0 40 JKAB COc1ccc2cc(CN(Cc3ccccc3Cl)C(=O)Nc3ccccc3OC)c(=O)[nH]c2c1 1327620 AEEAJDCVIMNHAD-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB O=C(O)[C@]1(Nc2ccc(Br)cc2)C=C(c2ccccc2)[C@@](O)(c2ccccc2)C1 1675874 PFXBHAMNGFNJBY-ZEQRLZLVSA-N 450.332 5.060 0 40 JKAB O=c1c2c(nc(SCc3ccc(Cl)cc3)n1-c1ccccc1)-c1ccccc1CC21CCCC1 1780458 RVFWDAYFZRTYGI-UHFFFAOYSA-N 485.052 7.213 0 40 JKAB COc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1 1781922 CHRFNSVEJDABPE-VGOFMYFVSA-N 486.351 5.776 0 40 JKAB CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(OCc2ccc(Cl)cc2)cc1 1913376 YLKRHTAOOPQQIQ-UHFFFAOYSA-N 450.897 6.527 0 40 JKAB COc1ccccc1CNC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccc(OC)c2OC)n1 2123211 IIGDUXBKWDYYSL-UHFFFAOYSA-N 467.525 5.339 0 40 JKAB biogenic O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)c1ccc(Br)cc1 2181666 BCHOLMGCKQCKDM-UHFFFAOYSA-N 483.412 6.286 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(Cl)cc2)cc1 2206416 GOULVRRYRVGHTC-UHFFFAOYSA-N 480.977 5.239 0 40 JKAB O=C(COc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1)N1CCCCC1 2232767 QGQZONSGWLGITP-UHFFFAOYSA-N 472.976 6.085 0 40 JKAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)Nc1nc(-c2ccccc2)cs1 2269346 IEVXOSRZAHNJIP-UHFFFAOYSA-N 489.409 6.207 0 40 JKAB O[C@@H](CNC1CCCCC1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2294056 YCYHZTQIPOEUIX-NDEPHWFRSA-N 474.648 7.412 0 40 JKAB CCSc1nc(NCCc2ccc(OC)c(OC)c2)c2c3c(sc2n1)COC(C)(C)C3 2412130 UWMFFYOMZLGAOK-UHFFFAOYSA-N 459.637 5.326 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc(F)c2)n1 2429387 RSVIQSVVODFUQL-QGZVFWFLSA-N 471.307 5.209 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2-c2ccc(C)cc2)cc1 2448228 UWAOKYIMIHXWDA-UHFFFAOYSA-N 472.570 5.053 0 40 JKAB Cc1noc(C)c1C(=O)O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 2658994 VIMGOIUOBWIRJM-GOSISDBHSA-N 452.816 5.500 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccs2)n2ncnc2N3)cc1OC 2707311 IRLIXTTZDHBROJ-DQEYMECFSA-N 472.570 5.615 0 40 JKAB CCOc1cc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccccc2)cc(OCC)c1OCC 2724834 YGWAHSMTFCDRME-SANMLTNESA-N 492.547 5.206 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)sc2c1CC[C@H](C)C2 2736537 QSASLVMKRWZJNL-HNNXBMFYSA-N 490.650 6.887 0 40 JKAB O=C(Nc1cccc(O)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 2757333 HFHIIAZJZSHRGM-RDJZCZTQSA-N 481.272 5.264 0 40 JKAB O=C(NC1C2CC3CC(C2)CC1C3)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 2791203 VZZFDMANAFGLRC-UHFFFAOYSA-N 480.943 5.685 0 40 JKAB CC(C)(C)c1ccc(CNC(=O)Nc2cccc(NC(=O)NCc3ccc(C(C)(C)C)cc3)c2)cc1 3143801 IFIRAHHELWQQRC-UHFFFAOYSA-N 486.660 6.925 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 3167476 SBHUNTBSFOQMNA-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2cc(Cl)c(O)c(Cl)c2)P(=O)(OC(C)C)OC(C)C)cc1 3177744 PQZLNJWAAIMSEP-UHFFFAOYSA-N 496.349 6.161 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 3204959 DYGDDAVRVGDFSD-UHFFFAOYSA-N 469.312 5.295 0 40 JKAB CC(C)N(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)c1ccccc1 3222345 BZIABHAITBBCEA-UHFFFAOYSA-N 498.439 6.170 0 40 JKAB O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(Cl)cc(Cl)cc1Cl 3225593 MUDATIXJAFUQGB-UHFFFAOYSA-N 494.602 6.480 0 40 JKAB O=S(=O)(c1cccc(-c2nnc(SCc3ccccc3)n2-c2ccccc2)c1)N1CCCC1 3228413 RBCJWOSCDGPDRH-UHFFFAOYSA-N 476.627 5.011 0 40 JKAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 3275456 UIMHHEOXRCMAOS-UHFFFAOYSA-N 456.885 5.008 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 3284223 PRZSBACNUJGRBI-UHFFFAOYSA-N 499.947 5.089 0 40 JKAB CCc1ccc(Nc2sc(C(=O)Nc3cccc(C(C)=O)c3)c(N)c2C(=O)N2CCCCC2)cc1 3298450 WCJFZTPZXUCYKU-UHFFFAOYSA-N 490.629 5.717 0 40 JKAB O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)c1cc2c(s1)CCCC2 3425894 BVBAEHGKNGLUSU-UHFFFAOYSA-N 456.445 6.330 0 40 JKAB COc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3OC)n2CCc2ccccc2)c1 3439754 RJYMNZWTRKIHQV-IBGZPJMESA-N 488.613 5.324 0 40 JKAB CN(CC(=O)Nc1ccccc1Cl)Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1 3570869 BMGLDQLWIVWMEE-UHFFFAOYSA-N 473.385 5.029 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4Cl)cc3N2)cc1 3584089 BYAWDLZKDTYXLF-NVXWUHKLSA-N 485.293 6.111 0 40 JKAB CCCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1 3643877 HUCDOEOIDYNQHM-JOCHJYFZSA-N 489.597 6.087 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 3656179 FJLCPLNXXBCTPZ-VWLOTQADSA-N 487.483 5.195 0 40 JKAB CC(=O)Oc1cccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(Cl)cc3)n2)c1 3765724 UJIGHMTWPHTDDE-UHFFFAOYSA-N 463.868 6.260 0 40 JKAB CCN(CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C 6078267 FBVOFOBKCDRCLG-UHFFFAOYSA-N 464.679 5.303 0 40 JKAB COc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 6177883 HOMAXIISBICBRJ-UHFFFAOYSA-N 463.628 5.614 0 40 JKAB O=c1/c(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)sc2nc3ccccc3n12 6446036 MHEJCDWGTKJKTH-SRZZPIQSSA-N 453.350 5.343 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21 8754860 QPLMSGPGSVRXFK-GOSISDBHSA-N 461.949 5.298 0 40 JKAB O=C(NCc1cccs1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8766556 KISJJWKIJWLUIX-SFHVURJKSA-N 478.017 5.443 0 40 JKAB COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccc(C(C)C)cc3)c2cc1OC 8768743 OQDALAZPDQKDBR-UHFFFAOYSA-N 485.584 5.393 0 40 JKAB CCCCCC1CCC(c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)CC1 8782128 PVYOHHODXIHUBK-UHFFFAOYSA-N 454.463 7.648 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=O)c4c(F)c(F)c(OC)c(F)c4F)cc3n2)cc1 8832153 MEHJSYBUSNNUBK-UHFFFAOYSA-N 472.442 5.580 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)ccc1-c1cc2ccccc2oc1=O 8835841 PQNAVSQQIPSCMF-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB CCOc1cc(/C=C2/SC(=N)N(c3cc(C)ccc3C)C2=O)ccc1OCc1ccccc1F 8856364 XHQGNYSANPLDJK-SUVBHSIHSA-N 476.573 6.476 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 8902143 DYXLPBSIOZDARX-UHFFFAOYSA-N 490.412 5.280 0 40 JKAB CCCCN1C(=O)[C@@](O)(CC(=O)c2c(C)c(C)cc(C)c2C)c2cc(Br)ccc21 8920450 AEBKTTOFUAJRKP-XMMPIXPASA-N 458.396 5.290 0 40 JKAB CCOCC1=C(c2ccccc2)N(C2CCCCC2)C[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 8926048 WJXGFINEXFJDLP-VEEOACQBSA-N 479.664 7.365 0 40 JKAB CC1(C)[C@@H](N(O)C(=O)NC2CCCCC2)N(C2CCCCC2)C(=O)N1Cc1ccc(F)cc1 8934556 ZVUXOYDTHITILB-JOCHJYFZSA-N 460.594 5.234 0 40 JKAB COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C(C)C)cc2)N1C(=O)CC1CCCCC1 9034138 GTKNEUSSNIQRLP-GGXMVOPNSA-N 472.629 6.277 0 40 JKAB biogenic CCOc1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 9064844 QJXWOGPHHWODHR-CSKARUKUSA-N 461.370 6.179 0 40 JKAB CCc1ccc(S(=O)(=O)c2cn(CC)c3cc(N4C[C@H](C)C[C@@H](C)C4)c(F)cc3c2=O)cc1 9119213 GNVLSQFPOABLLI-QZTJIDSGSA-N 470.610 5.038 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)cc(OCC)c1OCC 9137700 DDODPROAHDWVMP-UHFFFAOYSA-N 454.567 5.070 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)c1 9161025 NDCWLYRXDZKCLI-FQEVSTJZSA-N 465.278 5.148 0 40 JKAB O=C(c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)N1CCN(c2ccccc2F)CC1 9194898 GWELIPVCCIQRKY-UHFFFAOYSA-N 471.620 5.243 0 40 JKAB COc1cccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)[C@H]2CCCC[C@@H]2S3)c1 9232021 ROKYFPAQRWSTNF-PMACEKPBSA-N 497.617 5.243 0 40 JKAB CCCN(CCC)C(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(OC)c(Cl)c1 9238754 RQNCLNOCOGHBNP-LEWJYISDSA-N 486.041 5.015 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1 9307108 HOGCRRHNIDXXFB-UHFFFAOYSA-N 493.803 6.277 0 40 JKAB CN(C(=O)CCCOc1ccc(Br)cc1)[C@H](c1ccc(Cl)cc1)c1nccn1C 9338141 DZSHJUAHFHQWED-OAQYLSRUSA-N 476.802 5.243 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@@H]3c2ccccc2)cc1OC 9345309 XMRFZMJXGOJPEQ-IZZNHLLZSA-N 498.608 5.886 0 40 JKAB C[C@H](OC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 9371683 LJPHGZFCDBZZDJ-AOMKIAJQSA-N 453.897 5.347 0 40 JKAB CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)CC1 9376912 STGDEAOSJIVSLO-UHFFFAOYSA-N 469.589 5.040 0 40 JKAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 9465609 CGEPUQRAMCFDQU-GOSISDBHSA-N 469.566 5.865 0 40 JKAB Cc1cc(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)n(-c2ccccc2)n1 9466832 UFSJWCJDNGHRFW-UHFFFAOYSA-N 474.036 5.542 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)n1-c1ccc(CC)cc1 9469420 KZLRTXDYWXQVEB-UHFFFAOYSA-N 458.587 5.785 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)N1CCCC[C@H]1C 9509035 ZSYCQPYHQAVZAF-LJQANCHMSA-N 464.587 5.178 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)c1ccc(Cl)cc1 9614791 BFBRIXDBRGEAPX-UHFFFAOYSA-N 484.806 6.325 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nnc2-c2ccccc2)cc1Cl 9616663 HBFSGAVTIOZVMF-UHFFFAOYSA-N 492.988 5.530 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)c(Cl)c1 9750844 QQXHXWLRLUFEIX-HNNXBMFYSA-N 483.977 5.014 0 40 JKAB COc1ccc(CNc2ncc(-c3ccc(-c4ccccc4)cc3)n2C)cc1OCc1ccccc1 9805833 OAGTUDKZSQJTLD-UHFFFAOYSA-N 475.592 6.954 0 40 JKAB O=C(c1cccs1)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl 9847110 CEVCUHSEWAFSHI-UHFFFAOYSA-N 458.374 5.559 0 40 JKAB COc1cc(Cl)c(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 9858064 GCQRDXCSPRSTCW-UHFFFAOYSA-N 489.384 5.798 0 40 JKAB O=C(N[C@@H](CC(=O)N1CCc2[nH]c3ccccc3c2C1)c1ccccc1)c1ccccc1Cl 9900553 IZAFHNYZBKGAJC-VWLOTQADSA-N 457.961 5.267 0 40 JKAB C[C@@H](Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1cccc(C(F)(F)F)c1 9933731 FRSJSYLGIATYPN-MRXNPFEDSA-N 493.493 5.817 0 40 JKAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(Sc4ncnc5sc6c(c45)CCC6)nnc23)cc1 9958420 JMAOETZBUFEYMJ-UHFFFAOYSA-N 496.621 5.046 0 40 JKAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(Cc3ccc(Cl)cc3)n2CC(C)C)sc1C 10301205 ZHAUFPJPOZSLKK-HNNXBMFYSA-N 464.060 5.371 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1)c1cccc(Cl)c1Cl 10434486 WHPLLQOYAVQJJJ-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2ccccc2c1=O 11208704 XZZPWCNUWDMREQ-UHFFFAOYSA-N 478.387 5.075 0 40 JKAB c1ccc(Cn2c(CN3CCCCC3)nnc2SCc2csc(-c3ccccc3)n2)cc1 12135988 KFCKGKBDMPRQMP-UHFFFAOYSA-N 461.660 5.728 0 40 JKAB COc1ccc([C@H]2Cc3cc(C(=O)Nc4ccc(Br)cc4)ccc3C(=O)O2)cc1 12274749 RUMMSFULGDIGFF-OAQYLSRUSA-N 452.304 5.164 0 40 JKAB COc1cccc(NC(=O)c2c(N)c(C(=O)c3ccc(Cl)c(Cl)c3)n3ccccc23)c1 12342043 GEAZLHKXEKSIOA-UHFFFAOYSA-N 454.313 5.320 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3ccc(C)c(C)c3)(N3CCCCC3)C(C)(C)C)ccc21 12524752 DMAGTCZDTONWKH-PGUFJCEWSA-N 485.656 8.789 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)s2)cs1)c1ccc(Br)s1 12600322 FCMOCVOPRGSJOR-UHFFFAOYSA-N 450.202 5.710 0 40 JKAB COc1ccccc1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1ccc(C(C)(C)C)cc1 12643851 APVSGIKVEUBCRH-UHFFFAOYSA-N 468.597 5.985 0 40 JKAB CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C 12661768 ZMZSWQGXOQDHQU-HVZCNXNWSA-N 469.710 6.188 0 40 JKAB biogenic CCc1ccc(OCc2nnc(S[C@H](C(=O)OC)c3ccc(F)cc3)n2CC(C)C)cc1 12854355 JFEIFVSNUFMWLL-QFIPXVFZSA-N 457.571 5.221 0 40 JKAB Cc1ccc(Nc2nc(/C=C/c3ccc(Br)cc3)nc3sc4c(c23)CCCC4)cc1C 13028306 JWVIGEZYDRNKTE-GXDHUFHOSA-N 490.470 7.863 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13065146 UQMJLWGDKIFMAT-AREMUKBSSA-N 484.648 5.270 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1)c1ccc(C)cc1C 13114474 UUFCETZHSUUDOM-UHFFFAOYSA-N 480.571 5.516 0 40 JKAB COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)ccc1OC(F)F 13130407 YGQYSPGOEOPZMG-PIPQINALSA-N 488.314 5.426 0 40 JKAB CC[C@@H](C)c1ccc(C(=O)COC(=O)CSc2nnc(Nc3c(C)cccc3C)s2)cc1 13137417 FXYLCNMBXMNKRM-OAHLLOKOSA-N 469.632 5.930 0 40 JKAB CCn1c(SCC(=O)N(Cc2cccs2)c2ccc(OC)cc2)nnc1-c1ccccc1C 13164449 HJGSEJRHTRPBGU-UHFFFAOYSA-N 478.643 5.669 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2C)cc1OC 13497913 QUIITHXNZQAOPH-HHHXNRCGSA-N 492.641 5.450 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13499042 JOJUMNFTHJVSPA-HHHXNRCGSA-N 490.696 6.169 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)n1 13566981 NOEOHURXSGZCJM-UHFFFAOYSA-N 468.538 5.382 0 40 JKAB COc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 13937373 KRLPMYAGHMUMRH-UHFFFAOYSA-N 482.414 5.612 0 40 JKAB Cc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(C)cc3)c2Br)cc1 13960582 NYOFAVVPLIVVKD-UHFFFAOYSA-N 469.785 7.437 0 40 JKAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 14095863 CIOWQPWKHRTEOL-QGZVFWFLSA-N 471.479 5.150 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 14155498 BKSVRXIRRDCQFZ-UHFFFAOYSA-N 462.958 6.060 0 40 JKAB Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc(-c2nc3ccccc3o2)c1O 14270230 RJSOMYSBLPSGMQ-DHZHZOJOSA-N 463.946 5.689 0 40 JKAB O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1 14272264 DVCHEVMPYJQHIG-UHFFFAOYSA-N 463.320 6.992 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccccc1C(F)(F)F 14274991 ACUFEDCPBXISIE-SOFGYWHQSA-N 485.314 6.799 0 40 JKAB COc1ccc(NC(=O)c2cc(Br)c(OCc3ccccc3)c(OC)c2)c(OC)c1 16635163 BQXPPUXZDIZNRS-UHFFFAOYSA-N 472.335 5.306 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc1 16694684 KOXIUDUWSVKLSR-MHZLTWQESA-N 480.568 5.389 0 40 JKAB CCOC(=O)[C@H](CC)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1 16757884 RPDWGMOHILMGIR-FQEVSTJZSA-N 451.979 6.175 0 40 JKAB CCOC(=O)[C@@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16757942 WVJNBOZEJXNTIA-OAHLLOKOSA-N 482.403 5.894 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C(C)C)n1-c1ccc(Cl)cc1 16789011 RZTQNOGFNIDKRM-UHFFFAOYSA-N 493.032 6.451 0 40 JKAB CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCC(C)CC3)nn2)cc1 17315613 UFIWAUJOYKIZNJ-UHFFFAOYSA-N 494.661 5.703 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N[C@H](c2ccccc2)c2cccs2)o1 19111348 TVFOWFGBIAIMPF-QVKFZJNVSA-N 469.563 5.408 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccc(Cl)cc2C)cc1 20037020 BANHIAONMUWWJL-RUZDIDTESA-N 499.076 6.056 0 40 JKAB O=C(c1ccc(Cl)c(Cl)c1)N1C(=S)C(c2ccc(Cl)cc2Cl)=NC12CCCCC2 20152343 KPVWOTSIZXIFBO-UHFFFAOYSA-N 486.251 7.233 0 40 JKAB Cc1c(-c2nsc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)nnn1-c1ccc(F)c(Cl)c1 20848732 FJUSWPODUGSXNW-UHFFFAOYSA-N 470.961 5.437 0 40 JKAB COc1cc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)cc(OC)c1Br 22186319 FPSCIQYRNRRYKE-UHFFFAOYSA-N 487.272 5.086 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2cc(Cl)cc(Cl)c2)cc1 22277035 WAQXSNTYOIGAEP-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccccc5)cc4)cc3n2)cc1 22711892 DHEBOSIEEOYZHI-UHFFFAOYSA-N 475.596 6.494 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(NC(=O)c4ccccc4Cl)c3)o2)cc1Cl 22749434 LOODNRQSUGSDPD-WYMLVPIESA-N 491.374 7.466 0 40 JKAB Cc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1Cc1ccc(C(C)C)cc1 22751107 RPTUVNAPRMODQQ-UHFFFAOYSA-N 492.667 5.704 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Cl)cc1Cl 22751179 GBJZBAGZOKRVFL-UHFFFAOYSA-N 492.840 7.050 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-n1cccc1)Nc1cccc(Cl)c1Cl 27546181 YPKAHTRKESWJSG-UHFFFAOYSA-N 450.376 5.157 0 40 JKAB C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C 31302381 KASALCUNLBTNAA-LIPCCPSCSA-N 472.710 5.601 0 40 JKAB endogenous COc1cc(-c2noc(-c3ccc(CSCc4ccc(C)cc4)o3)n2)cc(OC)c1OC 33262367 LPXKMSQOGZDLEN-UHFFFAOYSA-N 452.532 5.764 0 40 JKAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)[C@H]2CSCN21 35374711 YCDBGHICHCSZPN-JPYYHWIRSA-N 491.012 5.167 0 40 JKAB COc1ccc(-c2noc3nc(C)cc(C(=O)Nc4c(C)nn(Cc5ccc(C)cc5)c4C)c23)cc1 36618961 AZYXYFSPTRNQGV-UHFFFAOYSA-N 481.556 5.629 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@@H](CC(C)C)c3ccccc3)ccc2C)c1 38771285 ZANUVBHEDWLIIJ-VWLOTQADSA-N 464.631 5.930 0 40 JKAB CCCCCCOc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc1 39427810 AXVALXSETYCBEG-HSZRJFAPSA-N 465.985 5.818 0 40 JKAB O=C(Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)o2)c1)c1ccc(Br)cc1 39760987 ZFUJIMXEITYCIG-UHFFFAOYSA-N 463.291 5.004 0 40 JKAB Cc1cc([C@@H]2CCCN2C(=O)Nc2cc(NC(=O)N3CCC[C@@H]3c3cc(C)no3)ccc2C)on1 40123047 VOKROYAFIRNCIX-RTWAWAEBSA-N 478.553 5.326 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N(C)c3cccc(Cl)c3)nc3ccsc3c2=O)c(C)c1 57488690 NEOCPYZJDOSPGV-UHFFFAOYSA-N 470.019 5.473 0 40 JKAB Cc1ccc(-c2csc(N(C(=O)CCc3c(C)nn(C)c3C)c3cc(C)ccc3C)n2)cc1 58475757 LSVBJZMDDCZINW-UHFFFAOYSA-N 458.631 6.383 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)nn1-c1ccc(F)cc1 64950007 SAHOGSDSQISHIR-UHFFFAOYSA-N 452.367 5.261 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1cc(F)ccc1Cl 67216234 AWTWMPSRSWIDID-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1cccc(C(F)(F)F)c1 67217594 GRINVTQRWDUTRC-UHFFFAOYSA-N 497.470 5.475 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2o/c1=N\c1cccc(OC(F)(F)F)c1 67294561 BELMZEFMDZQMGN-IADYIPOJSA-N 458.823 6.470 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)cc1 67689427 NRLMTDGQWYLTBH-UHFFFAOYSA-N 478.017 5.952 0 40 JKAB CCOC(=O)CN1C(=O)COc2ccc(-c3cc(-c4ccc(OC)cc4)cc(-c4ccccc4)n3)cc21 68713473 NIPZLLUIWDGVKQ-UHFFFAOYSA-N 494.547 5.380 0 40 JKAB CC(=O)NC1(c2noc(CCC(=O)Nc3cccc(OCc4ccc(F)cc4)c3)n2)CCCCCC1 70010309 FEPLXTIUUVBKDZ-UHFFFAOYSA-N 494.567 5.045 0 40 JKAB CCN(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72214656 CVAIRYVVRKEYSE-NRFANRHFSA-N 459.612 5.067 0 40 JKAB O=C(Nc1ccc(C23C[C@H]4C[C@@H](CC(c5ccccc5)(C4)C2)C3)cc1)c1ccc(-c2ccccc2)cc1 100484449 UCUXQUQWNFXGNT-NJTXNRTESA-N 483.655 8.396 0 40 JKAB C[C@H](NC(=O)c1ccccc1Cl)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 101715549 BTSTUTQOFGYAKH-GAJHUEQPSA-N 458.002 5.222 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)n2[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C 102255151 BTJUTZICNJONCN-VJANTYMQSA-N 496.633 5.632 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H]([C@@]4(CC)CCC(CC)=CO4)[C@@H]3C2=O)cc1 102724777 QJZAAVNLNNRBFQ-GFQWBHFJSA-N 490.600 5.407 0 40 JKAB CCC[C@@H]1O[P@](=O)(N2C[C@@H](C)N([P@]3(=O)OC[C@H](CC)[C@H](CCC)O3)C[C@@H]2C)OC[C@@H]1CC 105024893 RROZLMYGJFJQTM-XWBMHURZSA-N 494.550 6.081 0 40 JKAB O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)Nc1ccc(F)cc1 107694801 FKJSZHIZQTZNGE-UHFFFAOYSA-N 456.326 5.258 0 40 JKAB CC[C@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118931909 SNLRWRYYFMQYJK-STHRIIMNSA-N 456.755 8.452 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 138667598 XFINOGXKMFEWNR-UHFFFAOYSA-N 491.293 5.611 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Br)ccc2C)c(C)c1 139269356 UOJIQWUYSKWDAS-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB O=C1S/C(=C/c2ccc(OCCOc3ccccc3)cc2)C(=O)N1Cc1ccccc1Cl 214080602 HYBMRIVQZXXZCS-XQNSMLJCSA-N 465.958 6.034 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)(C)C 222986461 XBDACQBJBXKXPH-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223058760 ZZTZVTFJUHYJGH-VQTJNVASSA-N 457.058 5.902 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccccc1 223206051 DDXLLYDDTUPZKX-ZWKOTPCHSA-N 477.468 5.263 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1C(C)C 223315118 NUMYZLNSQGBMMA-FQEVSTJZSA-N 472.651 5.101 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1Cl 223325941 QFYOOLVRLNAHGW-PDIWNELESA-N 453.995 5.455 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1 223347972 HEQJGVWKQFXHDP-VAVYLYDRSA-N 486.656 5.545 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1 223402517 ASAIRHGLCQYCFQ-ABYGYWHVSA-N 470.657 5.791 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1C 223463018 WNTRAQPEWRVRLJ-SFHVURJKSA-N 456.995 5.557 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCCc2ccccc2Cl)cc1)S(C)(=O)=O 223763078 ZJNWOHHWTRWTHE-UHFFFAOYSA-N 485.049 5.286 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 223834893 WXWYZLDCYNHYDC-ZDUSSCGKSA-N 459.826 5.292 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223865383 WQHZDTHXMPHKJB-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 224227592 IEYPMUVCYUBTID-VWLOTQADSA-N 483.439 5.702 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 224243900 IVTNPMZJWBOINU-OAHLLOKOSA-N 471.812 5.215 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1C 224261663 OUXHSOXZQFUFFI-DQEYMECFSA-N 459.018 6.320 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 224376096 YALIKWSBQMQVHL-GOSISDBHSA-N 487.427 5.715 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 224381063 YUSYYNHXOYWRRI-CLJLJLNGSA-N 483.593 6.340 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)c2ccccc2O1 224562698 ZEPGWVATTRPLST-DEOSSOPVSA-N 478.614 5.608 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1CN(C)S(=O)(=O)c1ccccc1 224769073 UWHXQTBPOSWGKD-UHFFFAOYSA-N 479.385 5.075 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 224771592 OPEOOPQFRROMDW-IBGZPJMESA-N 465.059 5.561 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224840987 WAULBRMMXJCCGO-LJAQVGFWSA-N 484.640 5.381 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)c1 224846321 SCZVQTDQQJWYMM-LOSJGSFVSA-N 456.571 5.067 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)c1 224851061 DGHJIJANZJHQTA-RPBOFIJWSA-N 475.545 5.675 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 224904087 MUGJWWFYTWCDFD-KRWDZBQOSA-N 463.405 5.238 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224932612 VPOMICPYHXTAOH-LJQANCHMSA-N 489.081 5.448 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224945153 SCVNPKFWBKAGCL-CYBMUJFWSA-N 459.776 5.272 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1)c1cccc(Cl)c1 224957196 AAJPEYAQYVZOKO-UHFFFAOYSA-N 498.048 5.549 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCCC1 225151786 YYKQCRGFDBCAJY-HXUWFJFHSA-N 456.627 5.234 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 225309236 HQBVTKZWBDJHES-HSZRJFAPSA-N 495.516 6.177 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1 225339000 JNLIQLHXZOQZAW-RRPNLBNLSA-N 484.625 5.845 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2cccnc2)N1c1ccc(OC2CCCC2)cc1 225365847 XSTGUDIZRITAMA-WUFINQPMSA-N 495.652 5.825 0 40 JKAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2)o1)Nc1ccccc1 225514162 NWYMJRYHWJIHSS-JWQCQUIFSA-N 472.545 5.092 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 225528918 LFNUQMCWVRDERR-CVDCTZTESA-N 461.071 5.604 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C2CCCCC2)c1)Nc1ccc(F)cc1 225602415 OAEIBJLDLXFYHA-UIOOFZCWSA-N 491.636 5.529 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225613205 RIDLDIMPCPHAKQ-SANMLTNESA-N 486.999 5.258 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 225658787 NXACJEGTXAFEKG-QGZVFWFLSA-N 467.462 5.416 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 225670187 ZUJLKTHWYVSNEQ-VGSWGCGISA-N 481.489 6.198 0 40 JKAB Cc1ccc(CC(C(=O)Nc2ccc(OC(F)(F)F)cc2)(c2ccccc2)c2ccccc2)cc1 225937572 VWXCUFGEWMVSLV-UHFFFAOYSA-N 475.510 7.061 0 40 JKAB Cn1cnc2cc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)ccc21 257205039 AXJLWLQNNKKXPQ-IBGZPJMESA-N 464.491 5.674 0 40 JKAB CN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cccnc1-c1cncs1 257273581 NHGMZBUCYWDALH-ZEQWEQIFSA-N 472.658 5.294 0 40 JKAB COc1ccc(C(=O)N2CCC(Cc3cccc4cccnc34)CC2)cc1OCc1ccccn1 257298096 RKCWTPWYBXKUOR-UHFFFAOYSA-N 467.569 5.312 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1 257511560 PGOYMURMZNDHNS-URTWKXHDSA-N 472.710 6.206 0 40 JKAB biogenic CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCC(=O)Nc1cccc(C)c1 408556197 IGSPWRPHWQKQNG-AREMUKBSSA-N 497.016 5.843 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)c3ccccc3n2)cc1 408645306 JVSKEGJBVWTMEY-UHFFFAOYSA-N 489.369 6.077 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 408661688 BUQHNPAQHPAFSV-UTSGNWPNSA-N 465.590 5.717 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)(C)C)cc2)cc1Cl 408695922 UZBADCBBUYWEHI-UHFFFAOYSA-N 487.021 5.764 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)cc3)n2)c1 408697622 IRFPYZFYIWKDPE-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(Cl)cc2)c(C)c1 408697821 JWLRGOOEKAIALM-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3)n2)c1 408699895 ZZICSEORRHUDBC-UHFFFAOYSA-N 493.361 5.275 0 40 JKAB O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1 408748751 CBJKIVZHNHVHRQ-UHFFFAOYSA-N 471.390 6.696 0 40 JKAB O=c1/c(=C/c2cn(Cc3ccc(Br)cc3)c3ccccc23)sc2nc3ccccc3n12 408855743 CWUAPNFEBWPLDK-QRVIBDJDSA-N 486.394 5.222 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 409014202 GMTWBZCILSAHQJ-MNUWJXFPSA-N 459.398 6.831 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1ccccc1F 409022531 AHBANTCGDMQDCX-DJKKODMXSA-N 480.355 5.621 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1Cl 409094777 GDTTXDQVERDXMV-UHFFFAOYSA-N 483.424 6.204 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 409140056 HORNKSCCPZYVTQ-QFIPXVFZSA-N 453.947 5.739 0 40 JKAB COc1cc(CNc2ccc(F)cc2)cc(I)c1OCc1cccc(Cl)c1 409204989 MVPPULFRFRVPIA-UHFFFAOYSA-N 497.735 6.283 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1cc(Cl)cc(Cl)c1 409233836 HYMSIBYUIOIBKT-UHFFFAOYSA-N 477.413 5.086 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4F)c3)C2=O)c1C 409357425 IYBOGWIALSHUHB-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O 409358109 KIFSRGWFQNVSKP-MYYYXRDXSA-N 495.604 5.981 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(Cl)c3Cl)cc2)cc1OC 409412674 ZHAPULSTMLEIOQ-UHFFFAOYSA-N 495.384 5.088 0 40 JKAB O=C(Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 409412741 ZXSYLJHZBGLUJA-UHFFFAOYSA-N 486.637 6.279 0 40 JKAB CCCc1nc(COc2ccc(C(C)(C)CC)cc2)c(C(=O)O)cc1-c1ccc(Br)cc1 585265029 CRKBTOOVPKAWRB-UHFFFAOYSA-N 496.445 7.428 0 40 JKAB CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccccc4OC)ccc3O2)cc1 585267397 LXVPNWIADNHZAH-PMERELPUSA-N 487.596 5.311 0 40 JKAB CC(C)CCN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1cccc(Cl)c1Cl)O2 585268195 WYRAUSLIQFSGNQ-RUZDIDTESA-N 478.416 5.893 0 40 JKAB COc1ccc([C@@H]2NC(=O)c3sc4nc5c(c(-c6ccco6)c4c3N2)CCc2ccccc2-5)cc1 643048 LSFNHNVFOPHUKG-SANMLTNESA-N 479.561 6.185 0 40 JKAB COc1ccc(Cl)c(NC(=O)c2sc3nc(-c4ccc5c(c4)OCO5)ccc3c2N)c1 661428 QZXXJBAYMYWBRG-UHFFFAOYSA-N 453.907 5.189 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(OC)cc3)cc2c1 875281 ICZOOHYFIQQFJG-UHFFFAOYSA-N 475.589 5.637 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccc(C)cc3C)cc2c1 884980 QDFVWPCQFPUMNM-UHFFFAOYSA-N 472.614 5.338 0 40 JKAB COc1ccc(-c2csc(N(Cc3ccco3)C(=O)c3ccc(Br)cc3)n2)cc1 929169 YLWHXCWNTRNINW-UHFFFAOYSA-N 469.360 6.021 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(Br)c2)n2nc(-c3ccccc3)nc2N1 949734 IFVPYXXNRNBGFM-QFIPXVFZSA-N 486.373 5.635 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccc(OC)cc3)cc2c1 1327687 RBAPAINPECPGBE-UHFFFAOYSA-N 471.557 5.478 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)Nc3ccccc3Cl)cc2c1 1335649 ZEJPOYJSESMQLQ-UHFFFAOYSA-N 491.975 5.823 0 40 JKAB Cc1cc(NC(=O)c2ccccc2C)ccc1NC(=O)CSc1nnc(-c2cccs2)n1C 1338939 SOAWESBVQILWIP-UHFFFAOYSA-N 477.615 5.144 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1)NC1CCCCC1 1781907 WCWRYLKKZXCUCS-SDNWHVSQSA-N 462.373 5.578 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(SC)cc1)N(C(C)=O)c1ccccc1-2 2104739 AQHGMKIAPMXTKX-XMMPIXPASA-N 480.659 6.377 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Br)cc2)cc1 2128573 XGOJBLKADSKBNL-UHFFFAOYSA-N 450.405 6.221 0 40 JKAB COc1ccc(-c2c(-c3ccc(OC)cc3)n(-c3ccccc3)c(=S)n2-c2ccccc2)cc1 2180770 FAAUQAMXGFMBOP-UHFFFAOYSA-N 464.590 7.349 0 40 JKAB CCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)N(C)C)ccc3c2=O)cc1 2222298 SILHZRWMRFXZDU-UHFFFAOYSA-N 479.407 5.231 0 40 JKAB biogenic CCOc1cc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)ccc1O 2332773 BCANJPWOUZIGGQ-RUZDIDTESA-N 485.536 5.268 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3cccc(F)c3)n2-c2ccccc2)cc1 2450118 SORUTUNQYYZDBN-UHFFFAOYSA-N 460.578 6.102 0 40 JKAB CSc1ccc([C@@H](Nc2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 2546412 CGQSURSXDUYYDQ-XMMPIXPASA-N 459.640 6.936 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2CC)cc1 2593023 JQJBAEAOURLSGF-UHFFFAOYSA-N 482.387 5.159 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c2ccccc21 2647305 JPPWVTDWOVCGQN-UHFFFAOYSA-N 457.574 5.546 0 40 JKAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2648589 RBWSRVCCZBDJRP-ZDUSSCGKSA-N 480.943 5.995 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2ccccc2O3)c1 2691496 MXSVQZNDIJGXLQ-UHFFFAOYSA-N 457.530 6.018 0 40 JKAB Cc1nn(-c2ccccc2)c(OC(=O)Cc2ccccc2)c1Sc1c(F)c(F)c(F)c(F)c1F 2713933 NZDFOJPHCGRDKT-UHFFFAOYSA-N 490.453 6.176 0 40 JKAB Fc1ccc(CNc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1 2714157 PXVNVPACBNGHOT-UHFFFAOYSA-N 462.450 6.858 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCCc1ccc(OC)cc1 2908150 JPSLKWJJUXUOFN-UHFFFAOYSA-N 480.501 6.049 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Cl)C1c3ccccc3C2(Br)c2ccccc21 3062944 ABSOPDAOEVDZDV-ISQHLFTMSA-N 464.746 5.243 0 40 JKAB biogenic Cc1ccc(Oc2ccc(OCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1 3175077 UOSYQMXVYDLNBL-UHFFFAOYSA-N 495.582 5.062 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N[C@@H](C)[C@H](c3cccs3)N3CCCC3)cc12 3265065 FHVVRMVZRQSQTH-HTAPYJJXSA-N 450.633 5.412 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCc2ccc(Br)cc2F)nnc1-c1ccncc1 3355309 GIKHNBGXPJUGCG-UHFFFAOYSA-N 489.801 6.485 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N(C)Cc2ccc(C)cc2)n1-c1ccc(Cl)cc1 3408481 GAUJKQOMPAAKMN-UHFFFAOYSA-N 493.032 5.655 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 3415320 ARTRUCFXWJAMLH-UHFFFAOYSA-N 474.996 5.439 0 40 JKAB Cc1cc(C(=O)[C@H](C)OC(=O)CNC(=O)c2sc3ccccc3c2Cl)c(C)n1Cc1ccco1 3420165 KYHKJKTYPNTCNX-INIZCTEOSA-N 498.988 5.159 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 3486877 ZBKDVNCWVURQKY-UHFFFAOYSA-N 487.400 5.717 0 40 JKAB C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4ccc(F)c(Cl)c4)nc3[C@@H](C)[C@H]21 3839937 FSCUGQSVDHCNCL-OMGAHSILSA-N 462.974 5.442 0 40 JKAB biogenic,in-vitro CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(F)cc4Cl)ccc3o2)cc1 5949260 NTUYZTRBAHAVBW-UHFFFAOYSA-N 469.925 5.813 0 40 JKAB CC(C)(C)[C@@H]1CCc2oc3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc3c2C1 6059779 UBJXNKMBOPWMLN-CQSZACIVSA-N 462.409 6.147 0 40 JKAB CC(C)(C)c1ccc(C(=O)N(Cc2ccco2)c2nc(-c3ccc(Cl)cc3)cs2)cc1 6075343 UKONSDGLJJIMDT-UHFFFAOYSA-N 450.991 7.201 0 40 JKAB O=C(NC1CCCCCCCCCCC1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O 6143454 ZPGNPAKXVRBFAK-UHFFFAOYSA-N 457.618 6.507 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)c(C)c1 6156138 GKEDJNABZWTICR-VZUCSPMQSA-N 489.424 6.371 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)N[C@H](C)c2ccccc2)c1 6442751 VOGTZWCXLVTTSB-HXUWFJFHSA-N 499.636 5.246 0 40 JKAB Clc1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 8426419 QREKPPLJTMSGTI-UHFFFAOYSA-N 472.979 7.917 0 40 JKAB C[C@@H](OC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1)C(=O)c1ccccc1 8450251 MQNRRPAUPSMOKU-OAHLLOKOSA-N 452.304 5.130 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3cccc(SC)c3)C2)nc2ccccc21 8753139 IGEJMTWJDCTHAM-HXUWFJFHSA-N 487.625 5.756 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)cc1 8831883 KQWZENWDMROHKH-UHFFFAOYSA-N 469.368 7.117 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C2C(Nc4ccccc4)=Nc4ccccc4N2[C@@H]3c2ccccn2)cc1 8836512 LJNVPEHFTPCARP-MUUNZHRXSA-N 495.590 6.679 0 40 JKAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4ccccc4)=NN3S(=O)(=O)c3ccccc3)cc2c1 8856386 SDWXEPHTHYUCCF-RUZDIDTESA-N 492.000 5.827 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccccc4F)nn3)s2)cc1 8875779 ZXEVQNZTRFCLCO-UHFFFAOYSA-N 466.563 5.454 0 40 JKAB COc1cccc(Nc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccco3)s2)c1 8965549 ITJCECINKYXGNA-QGZVFWFLSA-N 497.627 5.415 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CCN(Cc2c(F)cccc2Cl)CC1 9063685 GZVHKLUJCIBKSU-UHFFFAOYSA-N 489.871 6.048 0 40 JKAB COc1ccc(OC)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 9064800 BQYXVXQWQKVSKD-UHFFFAOYSA-N 451.331 5.397 0 40 JKAB COc1ccc([C@@H]2C=C(Nc3cccc(C(F)(F)F)c3)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 9111482 ROMICPOXIBWRDV-QFIPXVFZSA-N 492.419 6.817 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCc3cccc(Cl)c3)c1C2 9116428 PEJQUOLGJSPCLY-UHFFFAOYSA-N 461.974 5.982 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1ccc(-c2sc(-c3ccccc3)nc2C)nn1 9116647 YFXUKLSEVCTFFZ-UHFFFAOYSA-N 483.018 5.968 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1 9142401 LIECSVZVXMDGHN-JXMROGBWSA-N 461.326 5.478 0 40 JKAB Cc1[nH]nc(-c2ccc(OCc3ccc(F)cc3)cc2O)c1Oc1ccccc1Br 9187800 IBDLDWTZPXZATJ-UHFFFAOYSA-N 469.310 6.364 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)c(C)c1 9238062 YCWVJUWLEGMBEQ-XZOQPEGZSA-N 490.032 5.922 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccc(C)cc2)cc1 9308097 QTCBEKXCMQBXSE-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(-c3ccccc3)cc2)cc1 9344406 PIYQQBVYRUMAAI-UHFFFAOYSA-N 476.532 7.003 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(F)cc2)n(C)c2ccccc12 9355558 IOGOJCBCDWQWDH-WENCNXQZSA-N 460.552 7.291 0 40 JKAB CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCc1ccc(C(F)(F)F)cc1 9390928 VUOXLCCQLKYDNF-UHFFFAOYSA-N 478.584 5.442 0 40 JKAB COc1cc(-c2c(NC(=O)c3ccc(F)cc3)oc3ccc(Cl)cc3c2=O)cc(OC)c1OC 9429069 DYUINYIQLZRKSD-UHFFFAOYSA-N 483.879 5.531 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9510511 IPPQOEHGDZKKGT-IBGZPJMESA-N 471.296 5.545 0 40 JKAB C[C@H](Oc1ccccc1)c1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccc1 9526173 KPOLMUOTVAWRSX-IBGZPJMESA-N 456.571 5.089 0 40 JKAB C[C@H](CNC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 9536651 NCLGXEBNHKPAEB-AOXVDABRSA-N 462.659 5.397 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 9711755 DRBMYGCYTXKCFE-HNNXBMFYSA-N 481.672 5.450 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2c(oc3ccccc32)c1=O 9752207 QJWQTSYUDSQWJW-UHFFFAOYSA-N 481.883 5.566 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(F)cc4Cl)cc3)nc2c1 10035208 FKYGXZMIUNSYGC-UHFFFAOYSA-N 453.926 6.031 0 40 JKAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(-c2ccc(F)c(Cl)c2)o1 10119946 BWCBQQUQIWPAMC-UHFFFAOYSA-N 469.885 5.166 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)o2)cc1 11267898 JFOKOEGFQADDFS-CQSZACIVSA-N 489.523 6.505 0 40 JKAB Nc1c(C(=O)Nc2ccccc2Cl)sc2nc(-c3ccc(Cl)cc3)cc(-c3ccco3)c12 12250033 KQOFQGRIQGVCHA-UHFFFAOYSA-N 480.376 7.365 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)o1 12393111 KXASFDRUZPWWOG-JAIQZWGSSA-N 496.928 5.282 0 40 JKAB CCc1ccc2c(c1)[C@@]1(Nc3ccccc3-c3nc4cc(C)c(C)cc4n31)C(=O)N2CCc1ccccc1 12413476 NOXPLORRBDOYRQ-XIFFEERXSA-N 498.630 6.598 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)N(C1CCCCC1)C1CCCCC1 12486719 IPADVLGWKOZPGO-UHFFFAOYSA-N 477.649 7.022 0 40 JKAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)OCc2csc(Nc3ccc(C)cc3)n2)CC1=O 12528997 JWDDGDBYIPXZLQ-MOPGFXCFSA-N 463.603 5.805 0 40 JKAB C1C2CC3CC1CC(OP(OC14CC5CC(CC(C5)C1)C4)OC14CC5CC(CC(C5)C1)C4)(C2)C3 12576022 SZIDHNOUQSFNNF-UHFFFAOYSA-N 484.661 8.170 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1 12600722 DNHXEOSGRONDBD-QHAWAJNXSA-N 482.738 7.018 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 12624516 NSPVBDLLUGIYRE-OAQYLSRUSA-N 496.680 6.597 0 40 JKAB Fc1ccccc1OCc1nnc(SCCOc2ccc(Cl)cc2Cl)n1-c1ccccc1 12697829 MBDJFICELSDMPU-UHFFFAOYSA-N 490.387 6.463 0 40 JKAB C[C@@H](Sc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)C(=O)N(C)c1ccccc1 12737957 GZUOJQPVJLRMKL-MRXNPFEDSA-N 494.414 5.292 0 40 JKAB COc1cc(-c2nnc(CSc3ncnc4scc(-c5ccccc5)c34)o2)cc(OC)c1OC 12767302 VXOZCRIGEJQDQR-UHFFFAOYSA-N 492.582 5.726 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)c1 12846070 OISKKVQFHAMIOV-GOSISDBHSA-N 474.410 5.710 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 12856895 BWPYMFCEBZIBJC-UHFFFAOYSA-N 489.978 6.314 0 40 JKAB Cc1sc2nc(SCC(=O)N(C)Cc3ccc(Cl)s3)[nH]c(=O)c2c1-c1ccc(F)cc1 12883783 XZSBISOSOOPDAJ-UHFFFAOYSA-N 494.038 5.565 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(CC)cc3)nnc2-c2c[nH]c3ccccc23)cc1 13098861 ZNZDQJYAJUJQMB-IBGZPJMESA-N 496.636 6.740 0 40 JKAB CCOc1ccc(-c2nnc(S[C@@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)o2)cc1 13118021 XMAAJWOHHQZRRY-LJQANCHMSA-N 471.966 5.102 0 40 JKAB COc1cc(C(=O)Nc2nc3ccccc3s2)cc(Br)c1OCc1ccccc1 13134657 MRROXFIIDVNTSF-UHFFFAOYSA-N 469.360 5.899 0 40 JKAB COc1cc(NC(=O)Nc2ccc(SCc3nnc(-c4ccccc4)o3)cc2)cc(OC)c1 13350106 NVOJPMTYNGHYHA-UHFFFAOYSA-N 462.531 5.690 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13495752 UMZOATOEENTNQI-JOCHJYFZSA-N 464.639 5.183 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1 13497706 LRZJOAUHXPHWQK-SANMLTNESA-N 497.060 5.782 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13498240 LIOXTPUGTPHGPS-MHZLTWQESA-N 474.626 5.635 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500973 GVGFVNJXHAYNLY-DEOSSOPVSA-N 490.677 5.852 0 40 JKAB CC(C)(C)n1nnnc1[C@@H](c1ccccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504066 NTSQAXQNJQVMLI-HXUWFJFHSA-N 478.950 5.012 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 13512247 LMGDHHDSKDYJEM-RUZDIDTESA-N 471.663 5.599 0 40 JKAB COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5ccc(F)cc5)CC4)n3n2)c1 13562756 JJANFLTWGQDNTL-UHFFFAOYSA-N 479.559 5.538 0 40 JKAB CCc1cccc(C)c1N1C(=O)C[C@H](Sc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)C1=O 13579211 CHMQICYELMYTHF-QHCPKHFHSA-N 493.028 5.816 0 40 JKAB CCOc1ccc(-c2c/c(=N\c3nc(-c4ccc(OC)c(OC)c4)c(C)s3)c3ccccc3o2)cc1 13724101 MRVOBBLZRYFVDI-JJKYIXSRSA-N 498.604 7.180 0 40 JKAB COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4Cl)=NN23)cc(OC)c1OC 13758750 KZUXPXZUZJLBRN-NLFFAJNJSA-N 485.367 6.262 0 40 JKAB CCOc1ccccc1[C@H]1Oc2ccc(C)cc2C2=C1[C@H](c1ccc(OC)c(OC)c1)N1NC=NC1=N2 13810919 KCCJSAGLOUWRRA-WUFINQPMSA-N 496.567 5.215 0 40 JKAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 13879577 SLENTNIUHCAQCS-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB CN(C)C(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc3ccccc3c2)n(C)c2ccccc12 13943892 WFAGRGBQGRIHGH-PMERELPUSA-N 473.576 5.632 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c(C(F)(F)F)c1 14120461 KJJJPPKAXTUDHU-UHFFFAOYSA-N 460.431 5.120 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 14244646 PGAZZGRHBWTONC-INIZCTEOSA-N 495.699 5.373 0 40 JKAB COc1c(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc2ccccc2c1Br 14277723 DVEHNJNPJLPJET-UHFFFAOYSA-N 488.341 6.375 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccccc1I 14278248 FWVUARZKJVFRKU-UHFFFAOYSA-N 490.300 6.505 0 40 JKAB Cc1ccc2[nH]c(S[C@@H](C)C(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)nc2c1 14357300 KKQBROCRFWXNDI-NSHDSACASA-N 463.415 6.421 0 40 JKAB CCCOc1c(Cl)cc(C(=O)Nc2ccccc2I)cc1OCC 14429629 QFDBFQYJXVONSD-UHFFFAOYSA-N 459.711 5.384 0 40 JKAB Cc1cccc(NC(=O)NCCCCCCCCCCNC(=O)Nc2cccc(C)c2C)c1C 15133519 GGVVUYBHVLNRKK-UHFFFAOYSA-N 466.670 6.984 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1 15925064 MLDSJJJLQRZNKW-UHFFFAOYSA-N 483.446 5.314 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(CC)C4)N2)ccc1OCc1ccccc1 15947291 DKYNPNXHSUEAQS-XMMPIXPASA-N 463.603 5.533 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1cccc(Cl)c1Cl 16248331 NKLRNJHJQSEQNB-UHFFFAOYSA-N 499.803 5.844 0 40 JKAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1nc2cc(Cl)c(C)cc2s1 16284272 AFKUIQKIJUGONV-UHFFFAOYSA-N 470.801 5.156 0 40 JKAB CCOc1cc(CNCc2cccnc2)cc(Br)c1OCc1ccc(Cl)cc1 16688452 GNUUUNKLQQSPGP-UHFFFAOYSA-N 461.787 5.765 0 40 JKAB CCc1ccc2[nH]c(C)c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)c2c1 19793700 ILUVGVIRTMRYHP-UHFFFAOYSA-N 451.614 5.306 0 40 JKAB COc1ccc(N2C(=O)CS[C@H]2c2ccc([C@@H]3SCC(=O)N3c3ccc(OC)cc3)cc2)cc1 19927424 QHALKCGCASQALW-UIOOFZCWSA-N 492.622 5.261 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2cc(C)cc(C)c2)cc1 19947610 YWJWUXDTNVTTMJ-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2ccccc12 20009583 RVILDQFKBMXIHZ-QHCPKHFHSA-N 495.000 5.030 0 40 JKAB COc1ccc2nc(Cl)c([C@H]3Nc4nc5ccccc5cc4C(=O)N3c3ccccc3)cc2c1 20259504 VKXOWQFMRSOAPF-SANMLTNESA-N 466.928 6.216 0 40 JKAB COC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)sc2c1 20412370 DDORIZDALPNCFI-UHFFFAOYSA-N 457.305 5.358 0 40 JKAB Cc1ccc([C@@H](NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc2)cc1 20484815 TWRNWRSVCIWODE-DVECYGJZSA-N 471.022 5.017 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccc(Cl)cc2)cc1 20486718 KRXCIHUWPDFXMM-RUZDIDTESA-N 485.049 5.747 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccccc1 20495893 SBBKIOYYMYHGHF-VWLOTQADSA-N 450.604 5.170 0 40 JKAB CCOc1ccc(C(=O)[C@@H](C)Sc2nnc([C@H](CC)N(C)C)n2Cc2ccccc2)cc1 21328231 AYGVOJQSBBPHSX-GCJKJVERSA-N 452.624 5.101 0 40 JKAB CC(=O)Nc1ccc2ccccc2c1S[C@@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1=O 22246813 UUYSOMGVKQNORP-AREMUKBSSA-N 478.573 5.794 0 40 JKAB Cc1ccc(Cn2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)cc1 22562472 NGPSLVPTIFBWIC-UHFFFAOYSA-N 456.439 6.777 0 40 JKAB O=C(O)Cc1sc(-c2cc3ccccc3oc2=O)nc1-c1ccc(Oc2ccccc2)cc1 23002849 GSRZURGJJVIDGJ-UHFFFAOYSA-N 455.491 6.003 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1c(-c2ccccc2)csc1C(=O)NCc1ccc(Cl)cc1 23125555 KYRUZSSLWAJVJR-UHFFFAOYSA-N 497.041 5.824 0 40 JKAB CCc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(Cl)cc3)no2)cc1 23126833 NSSLDDRUBRQZEW-UHFFFAOYSA-N 459.980 5.506 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(Cl)ccc2Cl)sc2c1CCN(Cc1ccccc1)C2 23153731 YHVPERGUCWTMEV-UHFFFAOYSA-N 475.397 5.652 0 40 JKAB CCN1CCN([C@@H](c2ccc(SC)cc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 23292173 WBNNTKAOTHVGAZ-VWLOTQADSA-N 479.715 6.066 0 40 JKAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3Sc3ccccc3)CC2)c1 24612232 DEGDWTOXXZBNJG-UHFFFAOYSA-N 480.655 5.327 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(N2CCCCC2)c1 26780092 HCWSCGUEVOSVPE-UHFFFAOYSA-N 498.571 5.370 0 40 JKAB CCCN(c1ccc2sc(C(=O)NC3CCCCCCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209370 SDVYEZZGRBKIJV-UHFFFAOYSA-N 498.714 6.658 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4Cl)n3)cc2)n1 28231294 UQNIYPHAUAUEAU-UHFFFAOYSA-N 454.361 5.352 0 40 JKAB Cc1ccc(-c2noc(CSCc3nc4scc(-c5ccc(F)cc5)c4c(=O)[nH]3)n2)cc1F 32778769 JJPSBLOJQKNRDQ-UHFFFAOYSA-N 482.537 5.722 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cccc3c2O[C@@H](C)[C@@H]3C)cs1 32829464 CQISTQPMWIWZPY-GJZGRUSLSA-N 452.532 5.078 0 40 JKAB O=c1cc(CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)nc2sc3ccccc3n12 32910715 OIMCXSIYRGFZCK-UHFFFAOYSA-N 489.025 6.253 0 40 JKAB COc1ccccc1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccc(C)cc1 33058344 BJJBDGZGUKBPAY-UHFFFAOYSA-N 478.595 5.455 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)c(Br)cc1O 33625467 CIRKHXDTVJULFL-FMQZQXMHSA-N 486.746 5.582 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1cccc(C)c1C 34702485 AHLPEYOBJINJDF-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB CCCCc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)SC2=S)cc1 35039501 NJSQGTBUACAMSG-KOEQRZSOSA-N 494.081 7.667 0 40 JKAB S=C(c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1)N1CCCC1 35125173 PIOZNSDHZNAFLL-UHFFFAOYSA-N 489.660 6.215 0 40 JKAB CCc1cccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c1 35400119 NQQOCWUDMUSYTJ-UHFFFAOYSA-N 484.987 5.562 0 40 JKAB CCOc1ccccc1NC1=NC(=O)/C(=C/c2ccc(-c3c(Cl)cccc3Cl)o2)S1 35648081 XIQALJJDUHJBOJ-UNOMPAQXSA-N 459.354 6.735 0 40 JKAB CC(=O)C(C(C)=O)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@@H](c3ccccc3)[C@@H]3CCCC[C@@]31N=2 36003871 POEVUWKCELIZDE-IUEKTVKYSA-N 474.604 5.180 0 40 JKAB Cc1cc(C)c(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c(C)c1 38693469 GFBFETONGCZUPF-UHFFFAOYSA-N 452.551 5.145 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)cc1 46078809 UMRUGOHWFYCDEX-UHFFFAOYSA-N 462.933 5.362 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2s1 57313207 UREWWLATMQIPJZ-UHFFFAOYSA-N 460.342 6.464 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 57313294 YNBYUYLINFWLAW-KRWDZBQOSA-N 470.679 6.092 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 57313551 IWHXCRNUZDFMMF-SDNWHVSQSA-N 499.979 6.935 0 40 JKAB Cc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3-c3ccccc3)n2)cc1 59109307 SRBOTPWPHZDZDW-UHFFFAOYSA-N 460.584 5.715 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)ccc3o2)cc1C 59294473 WNRCOMLPNXPUSX-UHFFFAOYSA-N 456.586 7.205 0 40 JKAB COC(=O)C[C@@H](c1ccccc1OC)c1c(OC)ccc2c(=O)c(-c3ccc(OC)cc3)coc12 96116079 GRFYYNGUTAQDNC-NRFANRHFSA-N 474.509 5.181 0 40 JKAB biogenic O=C(COc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1 102531819 WFABTQXSKDAQHT-XQVMISGQSA-N 451.522 5.151 0 40 JKAB COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 102758066 IXBALEIDQQGARE-YPAWHYETSA-N 469.324 5.053 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc1Cl 103985851 RMPLURDXSMZORX-QTGCHDBNSA-N 494.416 5.600 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccccc1Cl 106971714 DADJIJKPJJBCSX-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 214887498 LJHBYUVLECOFDI-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCCc3ccccc3Cl)c2)cc1 216416437 FIMJXTGBSZOTOU-UHFFFAOYSA-N 477.413 5.465 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 222746516 UHLSULHHTSRCSN-OAQYLSRUSA-N 469.840 5.911 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 222824351 QXAOFJVMKHBOAW-CQSZACIVSA-N 471.812 5.358 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c2ccccc2F)cc1 222916267 NWULLVFEWCFQKC-FQEVSTJZSA-N 480.605 5.086 0 40 JKAB COc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223056096 ZTYJIBVKEZZOPD-SFHVURJKSA-N 477.070 5.553 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 223318807 BZLWEPPINHMCPN-GOSISDBHSA-N 479.448 5.829 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 223349319 XRDLGWDSEWYVIL-SANMLTNESA-N 463.021 5.276 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 223396248 WJEQAOPKVDYTAW-VWLOTQADSA-N 499.438 5.457 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223782362 LLLKUSZCJSZIDB-DEOSSOPVSA-N 473.057 5.740 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 223808885 GWIMSRVOMLHLRG-QHCPKHFHSA-N 459.030 5.566 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-c1nccs1 223886932 SHZYLLKUVNKOCF-GOTSBHOMSA-N 474.659 5.189 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223988319 FXFUQVNBMUBFRC-QFIPXVFZSA-N 465.421 5.268 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224022762 GVDNCHQLCLOOQU-JWQCQUIFSA-N 454.555 5.087 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NCC(C)C 224114135 UNAYADCQBVIYSK-SFHVURJKSA-N 481.489 5.725 0 40 JKAB C[C@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccs3)cc2Cl)C1 224116560 CPOYYFKFEZRLKX-KTIFSJKTSA-N 483.106 6.456 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224181999 NCDQUDGMQWJJMI-HHHXNRCGSA-N 456.630 5.401 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1C 224285806 BRYUKUSGXZBXOC-WUFINQPMSA-N 466.654 6.592 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1cccc2ccccc12 224302259 BQSPUGAOOQSOBU-UHFFFAOYSA-N 452.337 6.987 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224309569 OBYRYTUHLAAHQC-AREMUKBSSA-N 483.096 6.436 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224461156 RDHOWJPFMVZQKU-RPWUZVMVSA-N 478.042 6.965 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1COc1ccc(-c2ccccc2)cc1 224556912 KDCIFIPYKSNXMO-UHFFFAOYSA-N 481.548 6.370 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccccc2)c1C 224564637 CZIDPUFNETYPIT-RRPNLBNLSA-N 468.626 5.734 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(C(C)C)cc3)S(C)(=O)=O)cc2)c(C)c1 224667471 TYROGYWCHQPDPJ-UHFFFAOYSA-N 494.657 5.202 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224784173 HHNYJGREKFVHLM-NDEPHWFRSA-N 454.614 5.236 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224877593 YOPSQIQIFVZVMI-OAHLLOKOSA-N 471.425 5.309 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224905484 JOJFSPISHRMULQ-FQEVSTJZSA-N 497.466 6.459 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224919970 QPMMWXMVBMTDKG-IBGZPJMESA-N 475.460 6.101 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224951319 WDAQUBMOCQTLDT-UHFFFAOYSA-N 498.174 6.786 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 225139045 YDGXKISTWVKFEU-KRWDZBQOSA-N 467.462 5.809 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 225160056 BXJSYGLGEDCWFP-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1C 225168903 PQUWMKFWZHFXSU-RRPNLBNLSA-N 482.609 6.176 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 225181312 UIHCFMDYIUXIJC-RUZDIDTESA-N 485.068 5.900 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=S)NCCNc1ccnc2cc(Cl)ccc12 225223541 RPLAOPPKQDRGMN-UHFFFAOYSA-N 463.832 5.666 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 225334963 MAWAFMMFBTUHIX-QZTJIDSGSA-N 487.427 5.857 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1 225358042 LWNAPPFGXDNWCD-FTJBHMTQSA-N 460.647 6.353 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225415356 PIIZLWBVGAVALT-GDLZYMKVSA-N 486.631 5.766 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)C 225478609 VFEXBCQMGUTGCU-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 225523620 HHLHEUFFFPCOMN-WZONZLPQSA-N 495.516 6.257 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)C 225641472 PLHBOAWJHPQADJ-RUZDIDTESA-N 479.020 5.228 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 245060737 PYYAJKZPXQCVDV-UHFFFAOYSA-N 496.592 5.429 0 40 JKAB CC(=O)O[C@@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)C1(C)C 252693338 CQQNBMVDVWGBMD-BMKVUZHKSA-N 468.766 8.740 0 40 JKAB biogenic C[C@]1(Cc2ccc(F)cc2)Cc2cc(CC(=O)N(CCc3cccc(Cl)c3)CC(=O)O)ccc2O1 257218865 DEQCWFIFVDOCPE-NDEPHWFRSA-N 495.978 5.114 0 40 JKAB O=C(c1ccnc(Cc2ccccc2F)c1)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257236754 HDPYFCHULKLFIB-JOCHJYFZSA-N 473.523 5.549 0 40 JKAB CN1CCC(Cc2ccccc2)(C(=O)N2CCC[C@H]2c2cccc(Cc3ccccc3F)n2)CC1 257241489 HYFBBQFQEXRISX-NDEPHWFRSA-N 471.620 5.430 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2ccc(C(C)(C)C)cc2OCC(=O)O)C1 257264931 LWORHNAFUZPFFB-PPJWLVRDSA-N 473.997 5.589 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cncc3ccccc13)C2)C1(Cc2ccc(F)cc2)CCOCC1 257325679 WTZBXDHSMLDEKF-SVBPBHIXSA-N 472.604 5.726 0 40 JKAB CC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(Cl)cc1)S(C)(=O)=O 260759672 CVWNHTNQDYXYRX-LEWJYISDSA-N 479.042 5.083 0 40 JKAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2C[C@H](C)C[C@@H](C)C2)c(Cl)c1 260918091 LAPQQLNWXYRLIQ-IGWHFSDWSA-N 494.108 6.216 0 40 JKAB CO[C@H](C/C=C/C=C/CC/C=C/C[C@H](C)/C=C/C(=C\C(=O)O)CC(=O)O)/C(C)=C/C=C(/C)C(=O)O 271778126 SHCXABJSXUACKU-BENWYCKNSA-N 486.605 5.886 0 40 JKAB CCOC(=O)c1sc(NC(=O)CSc2ccc(C)cc2)c(C(=O)Nc2ccccc2)c1C 408526445 AXODCDJBHSIOMP-UHFFFAOYSA-N 468.600 5.525 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 408529676 IZBJWFKZSLRAHE-GFCCVEGCSA-N 481.323 5.052 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(OC)cc3)c(Br)c2)cc1 408553595 AUWHZOGVWCXXEU-UHFFFAOYSA-N 485.378 5.486 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 408571716 DEKISMHTVYCAJL-NTCAYCPXSA-N 498.995 6.670 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSCc2ccc(Cl)cc2)cc1OC 408577218 XIWAKLJDXOGWQT-UHFFFAOYSA-N 499.032 5.202 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 408578873 BHPZCXTYALUTCN-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3c(Cl)cccc3Cl)cc2)S(C)(=O)=O)cc1 408580697 QZFLIHXURAQURN-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2)cc1 408597968 XAQSMKRHQHLRBY-UHFFFAOYSA-N 496.938 6.039 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1Cl 408625380 SIHHXRCEWSCAGM-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB CCn1c(S/C(=C\c2ccc(Br)o2)C(=O)O)nnc1-c1ccc(Cl)cc1 408635204 YBVQLWCUSDKEFR-LCYFTJDESA-N 454.733 5.192 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3)cc2)c1C 408642277 MQNNBWCWJBFKOB-KRWDZBQOSA-N 469.368 6.394 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)c(C)c1 408646349 ONCUKWFHGCPTPK-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2ccc(C(C)(C)c3ccccc3)cc2)CC1=O 408673901 XZANPMVSAMARPL-SFHVURJKSA-N 463.961 5.633 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408681790 ZHJZPYIFCVGZKO-XMMPIXPASA-N 478.545 5.576 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(Br)cc2)c(C)c1 408698106 NQTXDTUJFKWBEW-UHFFFAOYSA-N 497.396 6.719 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408699930 XIPMXFGRAKNWEQ-UHFFFAOYSA-N 473.747 6.155 0 40 JKAB CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1OCC 408805540 GLEIZNSAHXRSBD-GLJYNJNUSA-N 465.639 6.538 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)cc1Br 408827228 KMSGQOTTXSPRLA-UHFFFAOYSA-N 499.817 7.154 0 40 JKAB O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)Nc1cccc(Br)c1 409005504 FFHNZBLBYLKUCO-UHFFFAOYSA-N 470.348 5.295 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)c1 409020188 ZSKKTNWQSXXONR-UHFFFAOYSA-N 466.390 5.736 0 40 JKAB CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)N(C)C1=S 409033896 FZWRJZYMEDOZSI-MFOYZWKCSA-N 495.826 5.110 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(C)c3C)n(-c3ccc(F)cc3)c(=O)c2c1C 409112182 FFYGRYVLFPSHRY-UHFFFAOYSA-N 495.645 6.195 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC(C)C 409172513 JROBNXXTGXNRFM-LICLKQGHSA-N 479.758 5.386 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N1CCC(Cc2ccccc2)CC1 409177751 IGCDPHXZUJHHEV-SHCYTNQISA-N 476.664 7.078 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(C)cc1 409204967 MOOMQMUWDDMFBM-MTJSOVHGSA-N 461.901 5.529 0 40 JKAB O=C(CCC(=O)c1ccc(F)cc1)Nc1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)s1 409205869 PRQBEQIAKPQPEP-UHFFFAOYSA-N 464.949 6.871 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 409215202 YLJSZFAHPDCASI-RGVLZGJSSA-N 459.951 5.155 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)cc1C 409349763 RJKNSROONIRZMC-UHFFFAOYSA-N 471.380 5.338 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409350151 SXVCGVNKKSGPHD-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccccc2F)[C@@H](CC(C)C)COc2ccccc2C1=O 643582653 DSPIWPMRQVXBFT-DEOSSOPVSA-N 482.640 5.727 0 40 JKAB COc1ccccc1C(=O)N1CCCCCCCCN(C(=O)CC(C)C)c2ccccc2C1 643588113 AZSZKANBUUPOBD-UHFFFAOYSA-N 450.623 6.071 0 40 JKAB CC(C)(C)C(=O)N1CCO[C@H](c2cccc(Nc3ncc(Cc4ccccc4Cl)s3)n2)C1 2037834770 MVDYUIJAMXDHRG-FQEVSTJZSA-N 471.026 5.472 0 40 JKAB CCOc1ccccc1-c1cc(C(=O)N2C[C@H]3[C@@H](Oc4ccccc4Cl)CC[C@H]3C2)n[nH]1 2037846337 OLILXCFWDKUXAT-XAEMIUIASA-N 451.954 5.058 0 40 JKAB C[C@H]1CN(C(=O)c2c(NC(=O)c3ccccc3)sc3c2CC[C@@H](C(C)(C)C)C3)C[C@@H](C)O1 643933 PHTFAQKLTQLKNF-ZIFCJYIRSA-N 454.636 5.401 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1ccc(Br)cc1 890842 PEWCZIIPLLJYEE-UHFFFAOYSA-N 486.288 5.795 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccnc1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1 1330010 AGLCKMAACJPDBH-MUUNZHRXSA-N 484.575 5.468 0 40 JKAB Cc1sc(NC(=O)c2ccc3ccccc3c2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C 1355547 GCKVCHBAFAQZMF-UHFFFAOYSA-N 455.583 6.069 0 40 JKAB COc1ccc(CCN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=O)c2ccccc2C)cc1OC 1359655 FDSSBCABDCHKJS-UHFFFAOYSA-N 484.596 5.356 0 40 JKAB Cc1ccc(-c2csc3ncn4c(SCC(=O)N5c6ccccc6C[C@H]5C)nnc4c23)cc1 1373390 NTBCNNVTAKGOHJ-MRXNPFEDSA-N 471.611 5.384 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375417 WYAXANROTSDSSV-QFIPXVFZSA-N 462.598 5.023 0 40 JKAB CCCCCCc1cc2c(=O)c(-c3ccc(Cl)cc3)coc2cc1OC(=O)c1ccccc1 1771673 RNTAUTZKJFBWHH-UHFFFAOYSA-N 460.957 7.455 0 40 JKAB biogenic CCCc1ccc(-c2cc(C(=O)Nc3sc(C)c(CC)c3C(=O)OCC)c3ccccc3n2)cc1 2105970 RXHCLHIVBKYQRA-UHFFFAOYSA-N 486.637 7.216 0 40 JKAB CCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3c(C)c2oc1=O)C(=O)O 2120471 MLPCEGZRKGNKTO-OAQYLSRUSA-N 481.932 5.388 0 40 JKAB biogenic COc1cc(-c2nc(C(=O)NCCc3ccccc3F)cc3c2[nH]c2ccccc23)cc(OC)c1OC 2160342 QNXYNOLUZCZHHM-UHFFFAOYSA-N 499.542 5.521 0 40 JKAB biogenic COc1cccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(C)cc3)nc3c2COC(C)(C)C3)c1 2195538 WCQNXUAWPXIZFO-KRWDZBQOSA-N 463.603 5.431 0 40 JKAB Fc1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)n(Cc5ccco5)c4ncn3n2)cc1 2196015 TVFPJEFQUQCEMO-UHFFFAOYSA-N 485.522 6.860 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(F)cc4)Oc4ccccc43)[C@H](c3ccc(F)cc3)N2N1 2251049 GBQNELYDETZFOF-GOTSBHOMSA-N 460.509 5.460 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccccc1C(=O)O 2277650 FRVLYMWGVLAWLJ-UHFFFAOYSA-N 471.534 6.209 0 40 JKAB COC(=O)CN1C(c2cccc(Cl)c2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1 2289343 LPNVLIQZQKBTLM-QFIPXVFZSA-N 469.766 5.759 0 40 JKAB O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc(-c2cc3ccccc3oc2=O)c1 2333462 GCHBJZBGLYKNQD-UHFFFAOYSA-N 476.467 5.585 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccccn2)cc1 2348106 DABYVDUXIMGFPH-UHFFFAOYSA-N 451.555 5.522 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(F)cc4)N3C2=S)cc1 2446644 JOQYJIUXVFVITH-ILBGXUMGSA-N 499.567 5.132 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccncc2)cc1 2450330 JSNDGBRABJJQAH-UHFFFAOYSA-N 459.575 5.076 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2-c2ccccc2)cc1 2453105 HXJABKPWFBQSKN-UHFFFAOYSA-N 485.613 5.062 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1C 2626810 XJVYTWNIGFQFIF-GOSISDBHSA-N 490.987 6.221 0 40 JKAB COc1cccc(-n2c(SCc3c(F)cccc3Cl)nc3sc4c(c3c2=O)CCCC4)c1 2629038 AZZWJUNDWOLDTH-UHFFFAOYSA-N 487.021 6.419 0 40 JKAB CN(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1 2649313 SSCGITCMFALYDV-UHFFFAOYSA-N 459.761 5.214 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cccc4C)n2)Cc2cccc(C)c2O3)cc1 2691175 JEYPGPBBZWRIAM-UHFFFAOYSA-N 481.621 6.805 0 40 JKAB Cc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)c1 2693317 CTDTVNZQBOWACE-UHFFFAOYSA-N 457.559 5.088 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(Cl)c(Cl)ccc4s3)cc2)C1 2723864 OCBHGZLQIXPLPT-STQMWFEESA-N 498.457 5.522 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1ccc(Cl)cc1 3093114 LMNVPCZOBXROQK-UHFFFAOYSA-N 474.685 6.005 0 40 JKAB Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 3301634 ZDWNZQUVGGGROP-LJQANCHMSA-N 472.611 5.061 0 40 JKAB CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(-c2ccccc2)n1C 3308719 HCCYSVNYJPWODD-UHFFFAOYSA-N 472.364 5.460 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)N(Cc1ccccc1)Cc1ccccc1 3354663 JJGOWPBKUJTZML-UHFFFAOYSA-N 490.628 7.330 0 40 JKAB CCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(C)ccc1C)c1ccccc12 3368629 ZYXQZUOBKKLTEY-UHFFFAOYSA-N 479.598 6.659 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)Nc3ccc(C(C)(C)C)cc3)cc12 3372519 LLZFZRJDADLNAC-UHFFFAOYSA-N 457.521 6.964 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1cccc(-n2cccc2)c1 4124640 LUVHXORKSUFMAX-NDEPHWFRSA-N 470.956 5.181 0 40 JKAB COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccc(F)cc2)cc1 4256929 GPTMMKULFUBPQE-UHFFFAOYSA-N 482.511 5.321 0 40 JKAB CC(C)(C)c1cc2c3c(c1)Oc1cc(C(C)(C)C)cc4c1C3(O)c1c(cc(C(C)(C)C)cc1O4)O2 5520063 VZYRTICZZIIZID-UHFFFAOYSA-N 470.609 8.180 0 40 JKAB COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc3sc(C(=O)NC[C@H]4CCCO4)c(N)c23)cc1 6147959 RFFCMIORAGAPFQ-LJQANCHMSA-N 494.016 5.783 0 40 JKAB Nc1c(C(=O)c2ccc(Br)cc2)oc2nc3c(c(-c4cccs4)c12)CCCC3 8450671 OSOCIGIPQIBOPD-UHFFFAOYSA-N 453.361 6.011 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)N(C1CCCCC1)C1CCCCC1 8454221 PNVKJLVYYFAHKB-UHFFFAOYSA-N 498.476 6.542 0 40 JKAB Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cc(C)ccc4nc3s2)c1 8666722 YEUIZYVMXWTGQX-UHFFFAOYSA-N 471.626 6.080 0 40 JKAB aggregator CC1(C)CC(=O)C2(Cc3ccc(Br)cc3N3CC[C@@H](Cc4ccccc4)C[C@H]32)C(=O)C1 8773764 GLRAOORMWGXIJK-CVDCTZTESA-N 480.446 5.778 0 40 JKAB CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)Cc3ccc(-c4ccccc4)cc3)c2n1 8949075 LCQSLJOQHQSLBN-UHFFFAOYSA-N 488.661 5.032 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 9062377 NUAFLIOACNLRQJ-LZWSPWQCSA-N 489.875 5.202 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)nc2c1 9064760 ROAZNMWBQXKPBW-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1sc2ccccc2c1Cl 9189691 QMACRRPJRFHIAL-UHFFFAOYSA-N 472.979 5.293 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)c(C)c1 9237005 CLXXGEGHPOQYQU-FGZHOGPDSA-N 476.005 5.613 0 40 JKAB CCn1c(S[C@@H](C)c2nnc(-c3cccs3)o2)nnc1-c1ccc(Cl)cc1Cl 9254747 FTUTZLSVLRYIKZ-JTQLQIEISA-N 452.392 6.237 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1 9409117 MXGDZBJVXLUOFM-HHHXNRCGSA-N 477.605 5.712 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(COc2ccc(Cl)cc2Cl)oc1NCc1ccccc1 9446093 PWKCHVIMQOHZBZ-UHFFFAOYSA-N 489.380 6.005 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1 9463597 AGZHLDORUDHJDV-INIZCTEOSA-N 458.480 5.458 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)c(OC)c1 9543713 GJHLHWCNUFOHFZ-UHFFFAOYSA-N 474.738 5.603 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 9545829 AICNQBFXHQRFPP-KRWDZBQOSA-N 452.649 5.506 0 40 JKAB COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(OC)c(OC)c3)n2)cc1F 9659808 FBJRITRYTSOCKC-FQEVSTJZSA-N 495.601 6.392 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)Nc1nnc(-c2ccccc2)o1 9683603 RGYBNFRQKHNCQF-UHFFFAOYSA-N 480.619 5.216 0 40 JKAB CCc1ccc(S(=O)(=O)c2cn(Cc3cc(C)ccc3C)c3ccc(OC)cc3c2=O)cc1 9859117 IJFQAYIGDOSBCS-UHFFFAOYSA-N 461.583 5.070 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2C)cc1 10333599 MLDOUJFVLKQKEW-UHFFFAOYSA-N 472.566 6.149 0 40 JKAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc(O)c2)N1c1nc2ccc(F)cc2s1 11614341 WOGBWMRDBUJHJR-FQEVSTJZSA-N 462.433 5.136 0 40 JKAB Cc1ccccc1NC(=O)[C@H](C)Sc1ncc(-c2ccc(F)cc2)n1CC(=O)NC1CCCCC1 12474720 XYGBNSIDWUTLSC-IBGZPJMESA-N 494.636 5.566 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2c[nH]c3ccccc23)cc1 12474862 WNBYUENXNKJQDV-GDLZYMKVSA-N 483.612 5.831 0 40 JKAB COc1ccc(Cl)cc1N(C(=O)Cc1ccsc1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1 12483554 NVNYITYTGPNRPS-AREMUKBSSA-N 497.060 6.176 0 40 JKAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)Nc3ccc(N4CCCCC4)cc3)c(=O)c12 12524906 KPSYRUZEHYLADP-UHFFFAOYSA-N 458.587 5.062 0 40 JKAB COc1ccc2nc(SCC(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)[nH]c2c1 12546581 ZQDJMASADRCHCA-UHFFFAOYSA-N 465.387 5.733 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)O[C@H]3C[C@@H](C)CC[C@@H]3C(C)C)cc12 12586617 BVZGNQLKEJCRBU-DLVCFXQMSA-N 489.037 6.210 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)nnc1-c1ccncc1 12609509 VAPYBCOQXJVRNX-HXUWFJFHSA-N 483.641 5.486 0 40 JKAB Cc1cc(C)cc(NC(=O)NC2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)c1 12644534 VGUYVYHBRURNKU-UHFFFAOYSA-N 482.934 5.200 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)cc1 12654667 MNJBRWPZOHYKBQ-UHFFFAOYSA-N 473.960 5.980 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc2ccccc2n1CCc1ccccc1 12659520 DTACBNNUFUCMOX-UHFFFAOYSA-N 471.670 7.257 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1Cl 12690898 GRIKRNPZFPVFKP-MSOLQXFVSA-N 456.970 5.018 0 40 JKAB CCc1ccc(CN(C)C(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)cc1 12756076 JUOQNEHNUGDTSO-UHFFFAOYSA-N 458.008 5.918 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)C(c1ccccc1)c1ccccc1 12856487 ZOLVGIAUVLTHNN-UHFFFAOYSA-N 452.945 6.153 0 40 JKAB O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc2c(c1)OCCO2 13097577 JZGCOUSJJUIRGB-UHFFFAOYSA-N 450.994 5.230 0 40 JKAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(-c2ccccc2)cc1 13100775 RLPANOCAIWHOKE-UHFFFAOYSA-N 483.490 5.166 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1cc(C3CC3)nc3c1cnn3C(C)C)CC2 13101428 DNIRGWLEZURPRN-NDEPHWFRSA-N 496.611 5.695 0 40 JKAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCc1csc(-c2ccccc2)n1 13109522 FXMCRQXUIQQINL-NTCAYCPXSA-N 482.627 5.131 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495839 KJDGCEJIUOIAKJ-SANMLTNESA-N 484.648 5.443 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 13498562 UVOCGURKOOMAIG-SANMLTNESA-N 486.664 5.676 0 40 JKAB Cc1cc2cc(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498875 UJQIFDOPDDHWAU-VWLOTQADSA-N 474.609 5.239 0 40 JKAB O=C(CSc1nnc(-c2cccs2)c(-c2cccs2)n1)c1ccc(Br)s1 13566477 JTIMKVSQFVQULI-UHFFFAOYSA-N 480.459 6.128 0 40 JKAB COc1cccc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(Br)cc2)c1 13573133 RMKIHQATJOFTRA-UHFFFAOYSA-N 484.733 6.137 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4c(C)cc(C)cc4C)cc3c2)S(C)(=O)=O)cc1 13584285 DZZQUAQXSXSICR-UHFFFAOYSA-N 492.666 6.353 0 40 JKAB C[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCCc1c[nH]c2ccccc12 13591248 TXXOICWSDXDNOB-SFHVURJKSA-N 452.510 5.068 0 40 JKAB biogenic CCCCCN1C(=O)[C@]2(c3cc(Br)ccc31)c1[nH]c3ccccc3c1CCN2C(C)=O 13635563 DOMBXFKRGMQUOJ-VWLOTQADSA-N 480.406 5.115 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OC(F)(F)F)cc4)[C@H]3C2=O)cc1 13804538 CPVCJMVMLUVMEX-VJBWXMMDSA-N 498.457 5.035 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2CC)cc1 13871472 NEDTUJBXPBRYFM-KRWDZBQOSA-N 493.658 5.855 0 40 JKAB O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1ccc(NC(=S)Nc2cccc(F)c2)cc1 13936156 KOXOQXXQYCBPGQ-UHFFFAOYSA-N 470.378 5.742 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(OCc2ccccc2)cc1 14274164 HLXCCGWADOAHHD-UHFFFAOYSA-N 480.549 5.596 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)N4CC[C@@]5(O)CCCC[C@@H]5[C@@H]4c4ccccc4)c(C)c3cc2c1C 15954195 WMNMVTJBERCIRD-IDTFQEBLSA-N 499.607 5.902 0 40 JKAB biogenic O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1c(F)cccc1F 19856803 XRSRHIFQQCNXBJ-UHFFFAOYSA-N 471.312 5.106 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c2ccccc2)cc1 20050920 YIMGTTAWCUDOQT-AREMUKBSSA-N 456.567 5.315 0 40 JKAB O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(-c2ccc(Br)cc2)o1 20610401 AVDKEWPLEBRGEZ-UHFFFAOYSA-N 477.293 5.834 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)c(OC)c1 21595687 ZZHAMPMMWXTLQM-UHFFFAOYSA-N 475.570 5.564 0 40 JKAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21 22307547 LLCYZGDCFAXKTC-HSZRJFAPSA-N 488.531 5.095 0 40 JKAB COc1ccc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2-c2ccccc2)cc1 22409544 HIEGWUIFFDMWMD-UHFFFAOYSA-N 464.978 5.516 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C(C)C)cc4)cc3n2)cc1 22707786 FRELMJYDMJCOFV-UHFFFAOYSA-N 471.605 5.716 0 40 JKAB CCc1ccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)cc1 22745638 AMWGPUXSEUWALD-SFHVURJKSA-N 487.625 6.463 0 40 JKAB O[C@H](COc1ccc2oc3ccccc3c2c1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22924960 FEZUOGZGLNJDFT-SANMLTNESA-N 492.619 5.733 0 40 JKAB COc1ccc(C(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)cc1Br 26124360 GBXFDYDNLPZGRM-UHFFFAOYSA-N 471.742 5.406 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 27017361 RJOBUIFYSMPZTA-HSZRJFAPSA-N 475.976 5.634 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC 32622850 MPZIRYQCEPSEAC-DEOSSOPVSA-N 499.007 5.131 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCc2ccccc21)c1ccccc1Cl 32958338 QLAHEAJZXMFGFK-CLJLJLNGSA-N 471.988 5.356 0 40 JKAB FC(F)(F)c1cccc(-c2noc(CSc3ccc(-c4ccc5c(c4)OCO5)nn3)n2)c1 33021969 MKLFRNLAWJQNMH-UHFFFAOYSA-N 458.421 5.233 0 40 JKAB CC(C)NC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3ccccc3)nc2c1 33076894 IFRUYFCZXHTHMS-UHFFFAOYSA-N 457.599 5.070 0 40 JKAB COc1ccc(CN2CCc3nc(SCc4nc(-c5ccccc5)oc4C)nc(O)c3C2)cc1 33287202 DFTWIEKENVDCNT-UHFFFAOYSA-N 474.586 5.005 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c(C)c1 33674360 NOEINXMECASQKK-UHFFFAOYSA-N 493.412 5.737 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(-c4nc5ncccc5o4)cc3)o2)cc1C 34771689 NMMCEKRRNIKFFD-UHFFFAOYSA-N 468.538 5.893 0 40 JKAB CC(C)C[C@H](C(=O)O)N1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S 35039373 ACLWFNBCCZYDMV-FUNKKEAFSA-N 476.019 5.620 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)cc1 35047629 DIWPHWXMASNSSP-DKZVUGQWSA-N 486.399 5.269 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O)Nc1ccc(F)cc1F 35057267 HBUAZUJNOXTGPF-JJFYIABZSA-N 498.482 5.358 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)NC[C@H]2CCC[C@@H](CNC(=O)Nc3ccc([C@H](C)CC)cc3)C2)cc1 35193923 PSNUTZZEFQNGOL-WAPCQROESA-N 492.708 7.463 0 40 JKAB CCOc1ccc(C2=NN3[C@H](c4ccc(F)c(F)c4)Oc4c(OCC)cccc4[C@H]3C2)cc1 36352238 STTLOFLPZUTTGM-BVAGGSTKSA-N 450.485 6.005 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1OCC 39760922 ZIHYJQGOSQPKHR-QGZVFWFLSA-N 462.993 5.366 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4ccc(Br)cc4)c3)o2)cc1 39768349 JQKVROBJGOMXQO-UHFFFAOYSA-N 493.317 5.012 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC(C)C)cc2)c2ccc(C)cc2)cc1 44902023 RNEVANOLJRNAAW-UHFFFAOYSA-N 498.670 5.016 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)Nc1ccccc1Cl 57426090 BZDADBIMSDZUGI-UHFFFAOYSA-N 459.955 5.030 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCc1cccs1 57473527 QEBMMKKXWOKQNX-UHFFFAOYSA-N 463.628 5.555 0 40 JKAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3C=C12 61999350 MADVJTISXVRJQY-AMZPDFMZSA-N 461.433 5.350 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 71405100 RPYJMFAWPDHBGJ-MFWYUJQYSA-N 478.658 5.255 0 40 JKAB Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)COc4ccc(Cl)c(C)c4)c(C)c3s2)n1 72228841 JPNGJPCBBOCQJB-UHFFFAOYSA-N 454.983 5.695 0 40 JKAB C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]12 85644332 JXSVIVRDWWRQRT-WQCPETOYSA-N 488.709 5.033 0 40 JKAB biogenic,in-vitro C[C@@H]1CN2CCC[C@H]3CCCCCC[C@H]4CCN5CCC[C@](O)(CCCCCC[C@@H]1O[C@H]32)[C@H]5O4 95871255 VJEURJNEIZLTJG-CRWYAUIZSA-N 476.746 5.696 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@]23CC[C@](C)(c4nc5ccccc5nc42)C3(C)C)sc2c1CCCC2 100920198 FCICFHPJLBJUAP-VSGBNLITSA-N 489.641 5.715 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)cc1 101464352 VCCDHZOMQAAVQE-FCEUIQTBSA-N 458.945 5.666 0 40 JKAB Fc1ccc(-c2cs/c(=N/c3ccc(SC(F)F)cc3)n2CCC2=CCCCC2)cc1 102962817 BQTJQIBSIPDXKI-ZZIIXHQDSA-N 460.590 7.793 0 40 JKAB CCCOc1ccc(N2C[C@H](C(=O)Nc3c(C)cc(Br)cc3CC)CC2=O)cc1 103717801 JGMGFONPXBUYOS-QGZVFWFLSA-N 459.384 5.100 0 40 JKAB CC(C)(C)c1ccc(OCCOc2cccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)c2)cc1 106681110 WXBARZIOCJLYFZ-XHPQRKPJSA-N 487.621 6.678 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 205666004 XXRPTCCTBHPWHL-NUGSKGIGSA-N 497.931 6.023 0 40 JKAB O=C(COc1c(Br)cc(C(=O)O)cc1Br)Nc1cc(Cl)cc(Cl)c1 217737112 PSMDFPDEDHJUDN-UHFFFAOYSA-N 497.954 5.234 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222712084 LZEMMWSCVXCNSN-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)NCc2cccc3ccccc23)cc1)c1ccccc1 222856004 MFYWYYAGHMKJLX-NRFANRHFSA-N 472.610 5.128 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222987705 IFIPQXBGELCBDA-INIZCTEOSA-N 497.488 5.567 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n(-c2cccc(Cl)c2)c1C 223213917 KCAPJJOVOXMNSW-DQEYMECFSA-N 482.097 5.375 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 223251369 ZHTIHXWMLVZFCJ-PMACEKPBSA-N 495.461 5.867 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(C)cc1 223347857 CGILDVZCRGQEAT-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccncc1 223513393 HEKGXOJDUDDZNW-XZOQPEGZSA-N 481.408 6.216 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 223592824 SOMBOIXCPFJFBM-NBGIEHNGSA-N 497.010 5.413 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 223639410 KONCBAVWLARVJB-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C(C)(C)C)[C@H](C)C(=O)NC1CCCC1 223789416 JXIQQPMWLZPBTN-OAQYLSRUSA-N 450.623 5.147 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223911883 ODGZSJALSZDASS-RPBOFIJWSA-N 484.581 5.283 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223999964 GLFFKSLXLHOWLV-SFHVURJKSA-N 477.432 5.465 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)c1 224222516 QOZPOTMOSYADDU-DQEYMECFSA-N 469.566 5.614 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224268695 YOMDKNUJFJEHRQ-IBGZPJMESA-N 459.030 5.206 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)c1 224276830 XPXWRZJRNOFMCA-FTJBHMTQSA-N 454.599 5.675 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 224364200 WGADWJNHTCVOJB-DEOSSOPVSA-N 485.068 5.883 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)cc1 224442585 RLTFEDFHOKRGKX-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(Br)cc1 224487242 KSICQGOIGYKOSX-FGZHOGPDSA-N 476.403 5.207 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccc(Cl)c(C)c1 224541129 MUAHADNNKORRJD-UHFFFAOYSA-N 483.992 5.616 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccccc3C(C)C)cc2)S(C)(=O)=O)c1 224574602 DKWQYFCOMJLBND-UHFFFAOYSA-N 450.604 5.645 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 224580558 LAMZVEMANJJVCU-ZEQRLZLVSA-N 461.974 6.181 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 224620341 HAHCHFPEFCXWTM-KRWDZBQOSA-N 491.440 5.629 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)cc2)S(C)(=O)=O)cc1 224645904 VVYQVBZAUQNQGD-UHFFFAOYSA-N 494.657 5.068 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCC1 224670463 KDJWGVITMJDCOL-IBGZPJMESA-N 457.014 5.318 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224756125 UESOBWFIXJCGRY-MUUNZHRXSA-N 488.628 5.019 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224787729 GJKARINTHVIMGY-NDEPHWFRSA-N 470.613 5.073 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)c(OC)c1 224800007 RDGGOQLBJJPMJE-JWQCQUIFSA-N 491.016 5.720 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)c(OC)c1 224800350 HLVLWEWRGCFBCT-FTJBHMTQSA-N 470.598 5.375 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)cc1Cl 224964984 WBMMTOGKGYGGJD-DQEYMECFSA-N 475.017 6.020 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 224975250 KYKXVQSJWWBBPQ-DEOSSOPVSA-N 482.983 5.023 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225162024 GJJANUOZUQRROK-SJORKVTESA-N 451.007 5.044 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 225193715 MBYFJWGTXDQVSO-ZWKOTPCHSA-N 465.421 5.484 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225307948 ZDVGMIMXKJVAOA-SSEXGKCCSA-N 498.667 5.771 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 225342406 FWCPZLHXYNVKHW-RBUKOAKNSA-N 485.455 6.411 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 225355406 FJAZNXKVSAHFQK-CLJLJLNGSA-N 499.592 6.004 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 225362149 JWANNELXYYOXBZ-FQEVSTJZSA-N 473.803 5.662 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225424587 DMICZRCAHBBUIJ-QZTJIDSGSA-N 465.034 5.087 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 225488477 NWKPEFIPGLCHGD-SANMLTNESA-N 481.011 5.578 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 225536602 GSNFKAUFNPXTTJ-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225607978 AOMLUXRJXUHWLE-JTSKRJEESA-N 465.034 5.434 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 225751936 WRVCYGMEBDZIPR-GBXCKJPGSA-N 456.652 5.208 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1)c1ccc(OC)c(C)c1 225760317 QHVGSWJNZLSZNC-SANMLTNESA-N 494.657 5.468 0 40 JKAB CCc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 225864242 ORYKSLMBLSPZKU-UHFFFAOYSA-N 454.979 5.296 0 40 JKAB S=C(NCc1ccc(Cl)cc1)Nc1nc(Oc2ccccc2)cc(Oc2ccccc2)n1 225935260 CUDYJAXCINIAIU-UHFFFAOYSA-N 462.962 6.201 0 40 JKAB COc1ccc(C(=O)n2c(N)c(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc32)cc1OC 226819898 KZKGEXVTPUSDIN-UHFFFAOYSA-N 484.339 5.488 0 40 JKAB O=C(c1cc(-c2ccccc2Cl)no1)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257236220 HBGREYFQNOBMLW-NRFANRHFSA-N 451.885 5.690 0 40 JKAB Cc1ccc(Oc2cc(C)nc([C@H]3CCCCN3C(=O)c3ccnc(-c4cnn(C)c4)c3)n2)cc1 257287206 POYARVPYSUUKTD-XMMPIXPASA-N 468.561 5.049 0 40 JKAB Cc1ccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cncc5ccccc35)C4)CCOCC2)cc1 257312518 UOINFBIEEFGCHS-SVBPBHIXSA-N 454.614 5.604 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 408546901 WTYIUEZCAZJPBV-UHFFFAOYSA-N 466.603 5.102 0 40 JKAB CCOc1c(Br)cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1Br 408554169 BTAMQKZWQICMOA-QGZVFWFLSA-N 491.632 6.042 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 408572080 GQEJVLFJHSGDRN-NTCAYCPXSA-N 499.979 6.935 0 40 JKAB Cc1ccc(C)c(NC(=O)C(=O)Nn2c(C(=O)Nc3c(C)cccc3C)cc3cc(Cl)ccc32)c1 408579461 NPZTVWFWJQXFSL-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(=O)(=O)c2ccccc2)cc1 408610478 RCXLXVROQHZOKQ-UHFFFAOYSA-N 498.910 5.201 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 408632386 FKDUWJYOKMNFOS-YVLHZVERSA-N 493.755 7.175 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 408661756 CHTQYSDPFCXIGS-UWUFEASWSA-N 481.589 5.498 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc(-c2ccc(-c3ccccc3)cc2)n(-c2ccccc2)n1 408727859 YEHFHKDMEFBWLM-UHFFFAOYSA-N 494.392 7.221 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 408730198 FZWNDHZEPRHKRY-SANMLTNESA-N 488.609 5.547 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 408927331 ZBIBDLSMVJLIEW-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB S=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)Nc1cccc2ccccc12 408977043 CKNAYMHMESGCPL-UHFFFAOYSA-N 494.670 8.049 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1 409006380 JFUJCDSCLSAMOR-LLVKDONJSA-N 482.345 5.034 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C1=O 409010046 DCECYRQXSUKFDB-MDBUFAAASA-N 490.375 5.561 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1cccc(F)c1 409111475 CYJQJXRLIKAMQJ-UHFFFAOYSA-N 464.762 6.750 0 40 JKAB CCOc1cc(CNc2ccccc2)cc(I)c1OCc1cccc(Cl)c1 409118500 NUSOQFSJLYAXBH-UHFFFAOYSA-N 493.772 6.534 0 40 JKAB Cc1ccc(OCc2nn(CC(=O)Nc3c(C)cc(Br)cc3C)c(=S)o2)cc1 409153302 MQEGQIWUJFEFQT-UHFFFAOYSA-N 462.369 5.111 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3F)C2=O)c1 409160944 YKUYTNYLNYEELO-OEAKJJBVSA-N 476.529 5.388 0 40 JKAB Clc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1cccc2ccccc12 409195358 OZXLJGTWHIVTHH-UHFFFAOYSA-N 487.224 8.100 0 40 JKAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)C1=O 409246574 IWLCCOBHBUHNQA-GZTJUZNOSA-N 494.183 5.093 0 40 JKAB COc1ccc2oc(C)c(C(=O)N3CCN(Cc4ccccc4)CCCNc4ccccc4C3)c2c1 643553777 FWMWJUFHIOGYII-UHFFFAOYSA-N 483.612 5.710 0 40 JKAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)CCC1CCCC1)CC2 643564804 HFFHNZOPVQNJGG-UHFFFAOYSA-N 468.682 5.610 0 40 JKAB O=C(c1cccnc1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3)C2)CC1 643568658 BYVBWMYISAVHTJ-UHFFFAOYSA-N 483.656 5.612 0 40 JKAB COc1ccc(CN2CCCCCCCN(C(=O)c3cccnc3)c3ccc(C(=O)O)cc3C2)cc1 643583834 CKOSVGBXKCPNHX-UHFFFAOYSA-N 487.600 5.402 0 40 JKAB COc1cccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cccc(OC)c4)cc3)cc2)c1 711487 ILLYYUPKMKSWPZ-UHFFFAOYSA-N 468.509 6.001 0 40 JKAB CC[C@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 800060 FCPCQIYONWWNFU-KKSFZXQISA-N 466.569 6.347 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 866518 FSHMKVOCALCREH-DZGCQCFKSA-N 471.302 5.620 0 40 JKAB C[C@H](NC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F)c1ccccc1 867043 ZRCDCKCSEOJNMB-ZLIFDBKOSA-N 483.321 6.341 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)cc1 869033 QVEJHYWVGUQVAJ-UHFFFAOYSA-N 464.978 5.539 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)Nc2ccccc2Cl)c1C 871995 LUMHMOSHSZMMPJ-UHFFFAOYSA-N 463.342 5.655 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccncc2)cc1 872673 VMWULVQOKFHURO-UHFFFAOYSA-N 467.554 5.222 0 40 JKAB COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 925361 JYJBNKFNCSGSIB-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB C[C@]12C(=O)N(c3ccccc3OC(=O)c3ccco3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 992694 FFSIGGRVYVHUJZ-OJBAKGQISA-N 475.500 5.286 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 1164661 CCZVRNHXLAKDKF-SSVHHLKVSA-N 472.371 6.417 0 40 JKAB O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccc2ccccc12 1264144 LRRIKMJUZLXZNW-UHFFFAOYSA-N 457.946 5.354 0 40 JKAB Cc1nn(-c2ccccc2)c2c1N=C(c1ccc(Br)cc1)C[C@H](c1ccccc1)N2 1274889 MDSPOXOUYGURLJ-HSZRJFAPSA-N 457.375 6.621 0 40 JKAB Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc1)C2=O 1295691 SSZXSQJOJPYJIC-UHFFFAOYSA-N 484.895 5.037 0 40 JKAB biogenic COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5ccccc5OC)CC4)n3n2)cc1 1341291 XZPXSMDZVUSWNN-UHFFFAOYSA-N 491.595 5.407 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)cc1C 1377445 PBSGQGAAYLSKRG-UHFFFAOYSA-N 454.621 5.573 0 40 JKAB COc1ccccc1NC(=O)N(CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O 1378238 JRAWXYUEXABYPK-UHFFFAOYSA-N 455.558 5.430 0 40 JKAB COc1cccc(C2(c3cccc(OC)c3)C[C@@H]2C(=O)Nc2ccc(Br)cc2)c1 1436996 CSMJWXNRGKDPAM-JOCHJYFZSA-N 452.348 5.411 0 40 JKAB Cc1cnc(NCCCCCCNc2ncc(C)c(-c3ccccc3O)n2)nc1-c1ccccc1O 1572695 MHKOQSUVZXBGDQ-UHFFFAOYSA-N 484.604 5.713 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc([C@@H](C)CC)ccc4o3)ccc2Cl)cc1 1861339 LXWLDYQAVRDQLN-INIZCTEOSA-N 492.044 7.351 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccc(-c2ccc(Cl)cc2)o1 2061362 OWKLXSFYRVSDLP-UHFFFAOYSA-N 493.744 7.423 0 40 JKAB Cc1oc2cc(OCc3ccc(Cl)cc3Cl)ccc2c(=O)c1-c1ccc(Br)cc1 2107245 WBMKXGXOPMGRKP-UHFFFAOYSA-N 490.180 7.417 0 40 JKAB biogenic Cc1ccc(NC(=O)c2c(-c3ccc(F)cc3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)cc1 2203574 PZSDVBXEQWFGAM-UHFFFAOYSA-N 477.583 7.419 0 40 JKAB COc1cc(NS(=O)(=O)c2ccc(C)cc2)c([C@@H](O)c2ccc(Cl)cc2Cl)cc1OC 2280777 QFUJNMZTKOSFLS-QFIPXVFZSA-N 482.385 5.202 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)no1 2357170 UERJBWQKKCIBBT-NRFANRHFSA-N 479.330 5.725 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccccc2Cl)cc1 2447239 JPIUZGUHBIUSOP-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1cccc2ccccc12 2496903 OESHZUIOPGPZKW-UHFFFAOYSA-N 480.014 5.418 0 40 JKAB Clc1ccc(-c2csc(N3CCCN(c4nc(-c5ccc(Cl)cc5)cs4)CC3)n2)cc1 2578036 XTYIUZOLCFGPLE-UHFFFAOYSA-N 487.481 6.957 0 40 JKAB CCc1cccc(CC)c1-n1c(-c2cccnc2)nn(CN2CCc3ccccc3C2)c1=S 2644352 PUNZTCVZISDPQD-UHFFFAOYSA-N 455.631 5.606 0 40 JKAB CCOC(=O)c1c(NC(=O)CCSc2nc(N)c3c4c(sc3n2)CCCC4)sc(C)c1C 2696167 VKGIMWRPXBNJOY-UHFFFAOYSA-N 490.676 5.128 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OCC 2702767 KYMGFAXJPGGPER-NRFANRHFSA-N 462.527 5.187 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2c(Cl)cccc2Cl)sc2c1CCCCCC2 2748268 QJEZSOITMLNVEC-OUKQBFOZSA-N 452.403 6.543 0 40 JKAB CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CSc1nc2ccccc2s1 2748841 RKPYOEQEEYUNEK-UHFFFAOYSA-N 472.707 7.190 0 40 JKAB O=C(Nc1ccccc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3012275 ZTPCLJUEAMTVFA-KSSFIOAISA-N 464.831 5.178 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)NCc4ccccc4)c4ccccc4n3)ccc2c1 3217043 ADXYRAKGVDBEMW-UHFFFAOYSA-N 476.532 5.537 0 40 JKAB COc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nnc2-c2ccc(Cl)cc2)cc1 3285019 DSJWCTVUOBECCQ-UHFFFAOYSA-N 479.005 5.047 0 40 JKAB Brc1cccc(CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c1 3295766 ZQDBRNAQFQAFCD-UHFFFAOYSA-N 480.387 5.777 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nc2ccccc2c1=O 3320158 NAKIIXKKHFGPLS-SFHVURJKSA-N 498.633 5.937 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)cc1 3344877 JIRAPTPFGFPUAC-UHFFFAOYSA-N 466.584 5.009 0 40 JKAB O=C(OCCOc1ccc(Cl)cc1)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 3427688 YLLMVBNNYZJEAO-UHFFFAOYSA-N 471.896 5.530 0 40 JKAB C[C@H]1CCCCN1C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 4177673 QOWDZCORUJVAOD-LOWVWBTDSA-N 477.350 5.382 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NCc1cccnc1 4762685 OJWPQDNPPOUJMP-BSPLKQFDSA-N 459.634 5.010 0 40 JKAB Cc1ccc(Nc2c(-c3cccc(Br)c3)nc3ccc(Br)cn23)cc1 4793988 BJLPZQVIXVUODC-UHFFFAOYSA-N 457.169 6.578 0 40 JKAB CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@H](Cc1ccc(C)cc1)c1ccccc1 5640749 GSPPFJJUCULBDC-DAPRUNLMSA-N 473.745 9.209 0 40 JKAB O=C1CCCCCCCCCC[C@H]1Cc1cc(O)c(C[C@@H]2CCCCCCCCCCC2=O)cc1O 5641245 DKLFWDNZZYPQLX-UIOOFZCWSA-N 498.748 8.383 0 40 JKAB CCOc1ccc(NC(=S)N(CCN(CC)CC)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 6078313 LXQARMOHMCRDSS-UHFFFAOYSA-N 480.678 5.084 0 40 JKAB Cc1cccc(NC(=S)N(CCc2ccccc2C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1 6442397 QNSXUVKKNJZKDH-UHFFFAOYSA-N 485.609 5.315 0 40 JKAB CC1(C)Nc2ccccc2-c2c1ss/c2=N\c1ccc(S(=O)(=O)Nc2nccs2)cc1 8426228 XZGSVLRDJZLLAV-NMWGTECJSA-N 486.669 5.627 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccccc4)c(CC(=O)O)s3)[C@@H](c3ccco3)C2)cc1 8692334 CFGHRAUIXLZNBY-HXUWFJFHSA-N 459.527 5.395 0 40 JKAB aggregator CCCCN1C(=O)[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 8741671 QLJHOAUIKCEVSN-QRVBRYPASA-N 453.753 5.293 0 40 JKAB C[C@@H](CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 8781101 YIXNZIYJWFRIIJ-FQEVSTJZSA-N 466.750 9.024 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(F)c4)o3)C2=O)cc1 8815776 GJPOFJUXLNAZMN-FYJGNVAPSA-N 466.490 5.159 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1 8835241 DIPAJKFPRFUOBH-UHFFFAOYSA-N 480.977 5.705 0 40 JKAB CCOc1ccccc1NC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)sc2c1CCCC2 8843216 XKZPWAVNMQJUGY-MRXNPFEDSA-N 499.032 6.337 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)NC(C)C)nc2scc(-c3ccccc3)c2c1=O 9056240 ZRCPUGVYGCDTDA-QGZVFWFLSA-N 463.628 5.428 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)cc1 9112563 XWXURSKCUWTAGV-HHHXNRCGSA-N 460.961 5.972 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3C[C@H](C)C[C@@H](C)C3)cc21 9119086 OIDJEHIZSASHFQ-WOJBJXKFSA-N 484.637 5.564 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9138245 YIPCOWLQRWMLGR-UHFFFAOYSA-N 456.951 5.169 0 40 JKAB COc1cccc(Oc2cnc(N)nc2-c2ccc(OCc3ccc(Br)cc3)cc2O)c1 9186427 JJDRIRLZHPYIJX-UHFFFAOYSA-N 494.345 5.574 0 40 JKAB biogenic CCc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)cc1 9238370 QHMVLKWYBWEVFG-VXKWHMMOSA-N 459.550 5.044 0 40 JKAB C[C@@H](OC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)Nc1cc(Cl)ccc1Cl 9253266 FNDZMGJOGSOTQD-CYBMUJFWSA-N 486.442 5.811 0 40 JKAB COc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@@H]3c1ccccc1 9281029 XSOIRGODOMHALO-DEOSSOPVSA-N 486.535 5.580 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2cccc(OC)c2)cc1 9309356 WDDOSRTWBHAVDI-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB C[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc3ccccc3c2)n1-c1ccccc1)N1CCCCC1 9335608 OOWHXARGDGTFNJ-LEWJYISDSA-N 485.657 6.087 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)sc2nc3c(c(-c4cccs4)c12)CCCC3 9369281 FSGWUXQHQXBSSJ-UHFFFAOYSA-N 474.438 7.045 0 40 JKAB CCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(Br)c(C)c3C)c2c1 9445970 IVDUNXZNFZDEKA-UHFFFAOYSA-N 493.832 7.749 0 40 JKAB CCCSc1nc(SCc2c(Cl)cccc2Cl)c2c3c(sc2n1)CO[C@](C)(CC)C3 9463886 TZWZVNQHRBYLPD-JOCHJYFZSA-N 499.554 8.034 0 40 JKAB COc1ccc(NC(=O)[C@H](Sc2nc(-c3cccs3)n[nH]2)c2ccccc2)cc1Cl 9465244 YYNHYUDRBYGNRG-GOSISDBHSA-N 456.980 5.667 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)N[C@@H]1CCCc2ccccc21 9496323 IOFWQKZJNLQQGL-IFMALSPDSA-N 483.037 5.063 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OCC 9546411 KTJHIUICYQANLZ-HHHXNRCGSA-N 498.579 6.214 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc5nc(C)cc(C)n45)cc3)sc2c1 9562138 OEYKBVHIIVVJJT-UHFFFAOYSA-N 460.588 5.057 0 40 JKAB COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 9597356 XUARRMJPEPLLRC-RPBOFIJWSA-N 498.608 5.182 0 40 JKAB O=c1c2c(nc(SCc3ccc(C(F)(F)F)cc3)n1-c1cccc(C(F)(F)F)c1)CCS2 9602857 JRJONAHKKMZXRU-UHFFFAOYSA-N 488.478 6.211 0 40 JKAB Cc1nnc(S[C@@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)n1-c1ccccc1 9671097 HVYXIEGTHTYFAG-LBPRGKRZSA-N 457.531 5.097 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(F)cc2)cc1 9679408 GVNNGOSCPVHPAW-AREMUKBSSA-N 485.515 5.541 0 40 JKAB Cc1cccc(C)c1-n1nnnc1[C@@H](Nc1ccc(Br)cc1)c1ccccc1Cl 9730818 RZEXVTYXRHFKNS-FQEVSTJZSA-N 468.786 5.897 0 40 JKAB COc1ccc(Nc2nnc(SCc3csc(N(C(C)=O)c4ccccc4F)n3)s2)cc1 9793735 YUCANPOWOXUFEX-UHFFFAOYSA-N 487.607 5.863 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C(C)C)cc3)c3ccc(Cl)cc3c2=O)cc1 9856227 YQJYPENSBHCRIM-UHFFFAOYSA-N 486.999 6.210 0 40 JKAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cc(C)ccc3C)c3ccc(Cl)cc3c2=O)cc1 9857188 VWXHAUMWWSSFKA-UHFFFAOYSA-N 495.000 5.052 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1ccc(Oc2ccccc2)cc1)NCc1ccco1 9949045 MPLMUHHNIHBVKT-UHFFFAOYSA-N 458.539 5.733 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 10110758 LIWOPDOADITZKH-UHFFFAOYSA-N 450.604 5.084 0 40 JKAB O=C(COc1ccc(C2SCCCS2)cc1)NCc1ccccc1CN1CCCCC1 10282244 DAOBMSHMRKUVNC-UHFFFAOYSA-N 456.677 5.236 0 40 JKAB CC(=O)c1cccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c1 10335250 FYBXDTSEFAEXNR-UHFFFAOYSA-N 491.396 5.415 0 40 JKAB CCOc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)cc1 10493464 CVAYWQHDPHHPBW-UHFFFAOYSA-N 466.994 5.796 0 40 JKAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(C)cc2Br)cc1 11115753 YVORBCGXMSSXJB-LEWJYISDSA-N 472.408 5.274 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OCc3ccc(Cl)cc3)c2)no1 11614375 NVDAYPKSNLSWHQ-VWLOTQADSA-N 498.922 6.072 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2nn(-c3ccc(C)cc3)nc2c1 12462174 GWUGBHFPODIEPG-LFYBBSHMSA-N 463.335 5.152 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c2ccccc2)cc1 12468145 MGMMUXKPEQDLRK-ZBEKHICHSA-N 476.576 6.366 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4[nH]2)CCCC3)cc1 12542196 UMXLPMDRAVXHAL-UHFFFAOYSA-N 498.608 6.606 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12559553 BWCVMPIOTFQONF-UHFFFAOYSA-N 471.004 5.382 0 40 JKAB COCCCn1c(-c2cc(OC)ccc2OC)cs/c1=N\c1ccc(OC(F)F)cc1 12565897 URARBVRLWHNREZ-LVWGJNHUSA-N 450.507 5.104 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)c3cccc(Cl)c3)cc2c1 12643934 IIPPKFILIRTELB-UHFFFAOYSA-N 451.353 5.986 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 12656392 VTLULZSVBIUCIS-CBQOVEMMSA-N 453.608 5.683 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)c1 12674519 OBPLTMKKHBDOJH-UHFFFAOYSA-N 457.861 5.360 0 40 JKAB CCOc1cc2c(cc1CN[C@H](C)c1nc3scc(-c4cccs4)c3c(=O)[nH]1)O[C@@H](C)C2 12769842 CZXNSCWUBBGTJO-UONOGXRCSA-N 467.616 5.286 0 40 JKAB CC[C@H]1CCc2nc3sc(C(=O)Nc4ccc(C(C)=O)cc4)c(N)c3c(C(F)(F)F)c2C1 12858074 GGAKVEMLQPQGJI-LBPRGKRZSA-N 461.509 5.867 0 40 JKAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3ccc(N4CCCC4=O)c(Cl)c3)c2C)cc1 12923247 YZOIAIRQSKZZNN-ACCUITESSA-N 462.981 5.289 0 40 JKAB CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12 12959256 TXVNNFDXQZFMBQ-NQRRZUHGSA-N 464.993 5.915 0 40 JKAB Cc1ccc(SCC(=O)OCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1C 13038988 RQJJHMHQIOIKDJ-UHFFFAOYSA-N 470.015 6.422 0 40 JKAB CC(=O)c1cc(Br)ccc1OCC(=O)N(Cc1ccccc1)Cc1ccccc1 13101000 FZRYDAAHYKLCCJ-UHFFFAOYSA-N 452.348 5.260 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1cc(F)ccc1C 13129319 CJKJMENQQNLIPR-UHFFFAOYSA-N 472.516 5.874 0 40 JKAB Cc1ccc(C(=O)N(CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)Cc2ccccc2)cc1 13371943 VYMUXFJTVVOTBM-UHFFFAOYSA-N 461.776 6.236 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1 13497712 MUQNHYCKLKXJEQ-SANMLTNESA-N 495.044 5.980 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499560 RUVAFQZKKTULRR-VWLOTQADSA-N 478.685 5.953 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500365 UZMPMCUERQJCOG-AREMUKBSSA-N 485.636 5.123 0 40 JKAB CC1(C)Cc2nc3nc(SCc4ccccc4Cl)n(-c4ccccc4)c(=O)c3cc2CO1 13512316 VJFVLEWSYZPIJO-UHFFFAOYSA-N 463.990 5.578 0 40 JKAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 13542872 YZVVZYNJACRDSJ-QIZZZRFXSA-N 454.629 5.254 0 40 JKAB in-vitro COc1ccccc1N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)CC1 13562739 BVQVDVHUPOEWRK-UHFFFAOYSA-N 479.559 5.538 0 40 JKAB Cc1ccccc1NC(=O)[C@H](C)Sc1nc(-c2ccc(F)cc2)cn1Cc1ccccc1F 13568335 GGESJPCKQCISIM-SFHVURJKSA-N 463.553 6.304 0 40 JKAB Clc1ccc2c(c1)[C@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@@H](c1ccc(Br)cc1)O2 13777871 KNLAWIXLKBEBQR-AUSIDOKSSA-N 483.749 6.074 0 40 JKAB CC[C@@H](C)c1ccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)cc1 13898971 YCCIDZCZTKTHCS-GOSISDBHSA-N 474.626 6.502 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)Nc1cccc(Cl)c1Cl 13955490 KCBWQQAKFFSFNJ-VWLOTQADSA-N 478.379 6.357 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)NCCc1c[nH]c2ccccc12 14092965 MAMIHWPJEDZZMG-UHFFFAOYSA-N 480.037 5.646 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl 14153147 OCSANSFFBANXRX-UHFFFAOYSA-N 462.185 6.192 0 40 JKAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 14242430 QCQWOUHFAMCNIJ-QHCPKHFHSA-N 462.594 5.087 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1cccc2c(Cl)cccc12 14272634 YBMSGHGDQLWGIF-UHFFFAOYSA-N 467.739 7.861 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc3ccccc32)cc1 14357609 OKFWHCAIVCIZKE-UHFFFAOYSA-N 461.631 5.601 0 40 JKAB O=C(CCCSc1nc2ccccc2s1)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O 14360922 UCTOHPCGSSTFMW-CYVLTUHYSA-N 483.640 5.021 0 40 JKAB COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO 14511056 KLQWCGJZHUFBOA-UHFFFAOYSA-N 482.834 10.075 0 40 JKAB biogenic Cc1nc(CSc2ccccc2C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cs1 14810836 GZJHEDIYYOALOM-UHFFFAOYSA-N 466.506 5.558 0 40 JKAB CC(C)(C)c1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cc(Cl)cc(Cl)c2)cc1 15906680 FXBUURVKUWOWMS-UHFFFAOYSA-N 495.406 6.234 0 40 JKAB CCc1ccc(NC(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)Nc3ccc(CC)cc3)c2)cc1 16161773 FIOCOEFWOSGSBP-UHFFFAOYSA-N 486.660 6.925 0 40 JKAB O=C(NCc1ccc(C(F)(F)F)cc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 16301766 LDAWVMIAKPJUFK-UHFFFAOYSA-N 465.825 5.305 0 40 JKAB C[C@@H](NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1)c1ccc(Cl)cc1Cl 16912255 BKZWFLMQDOXWBM-MRXNPFEDSA-N 455.385 5.876 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)cc1 17270873 UCDQWAUEQISBNK-UHFFFAOYSA-N 482.577 5.398 0 40 JKAB Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccccc3)c2cc(=O)n1CC[C@H]1C=Nc2ccccc21 18210790 NWAFOKGCCXMOKB-QHCPKHFHSA-N 474.564 5.200 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N[C@H](c2ccccc2)c2cccs2)o1 19111352 TVFOWFGBIAIMPF-YCRPNKLZSA-N 469.563 5.408 0 40 JKAB Cc1ccc(CN(C)C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20039870 SZJKFVIEUUYYRE-UHFFFAOYSA-N 464.631 5.281 0 40 JKAB COc1cc(/C=C2\SC(=S)N=C2O)ccc1OC(=O)c1ccccc1Br 20228560 NJVSOOKHRYSMJE-DHDCSXOGSA-N 450.335 5.006 0 40 JKAB Fc1ccccc1N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(Cl)cn23)CC1 20366652 RWUKHRWLUVQUMP-UHFFFAOYSA-N 455.364 5.769 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2Cl)CC1 20529078 LORFKRDDPJHYCU-UHFFFAOYSA-N 468.812 5.594 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1cccc(OC)c1OC 21005602 IQGIENZPNDQTDF-DEOSSOPVSA-N 455.514 5.043 0 40 JKAB Cc1ccc2[nH]c(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(NC(=O)c3ccc(Cl)cc3)c2c1 21361707 DOYYQTDDEZNPJD-UHFFFAOYSA-N 490.966 5.484 0 40 JKAB Nc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1 22116248 ONQTYIYOQJOPGY-UHFFFAOYSA-N 488.634 9.740 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22317484 BFOFRDKGYCTCBS-VWLOTQADSA-N 480.630 5.083 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(C(C)C)cc2)cc1 22569296 GKBFSRJCGYRSKR-UHFFFAOYSA-N 461.587 5.103 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc(Cl)cc2Cl)cc1 22757588 ACYWWCOJDVIABI-UHFFFAOYSA-N 497.205 7.324 0 40 JKAB Cn1c(SCc2ccc(Br)cc2)nnc(Nc2cc(Cl)ccc2Cl)c1=O 28536620 WPAICGRLVXIFLE-UHFFFAOYSA-N 472.195 5.281 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1ccccc1Br 29745079 HGVXTZATLFCSSR-UHFFFAOYSA-N 452.399 5.092 0 40 JKAB O=C(Nc1ccccc1NC(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1)c1ccc(Cl)cc1 30582225 RJIRSVVXFIEPKG-UHFFFAOYSA-N 492.362 5.708 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 30758020 OXKITNFUXXPDCC-GDLZYMKVSA-N 464.609 5.931 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 30848220 JSTACEBRALGRAY-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)c1ccccc1 30854339 LJHDQGDJFMKCMN-NDEPHWFRSA-N 486.568 5.216 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 32093631 UEIMYHUQYHIYFF-HXUWFJFHSA-N 497.220 5.181 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1Br 32116807 HPNXIOGYZVHTEV-UHFFFAOYSA-N 451.320 6.135 0 40 JKAB COc1cc2nc(/C(C#N)=C/c3cc4cc(-c5ccccc5)ccc4nc3Cl)nc(O)c2cc1OC 33430606 DXUAWNINHHMHAO-UDWIEESQSA-N 494.938 6.285 0 40 JKAB COc1ccc(/C=C/c2nc3ccccc3nc2OCc2ccc(C(=O)OC(C)C)cc2)cc1 33561553 JMDJXKJBOKDUEN-SFQUDFHCSA-N 454.526 5.953 0 40 JKAB COc1c(Br)cc(C(=O)Nc2cccc3ccccc23)cc1OCc1ccccc1 33570071 TWSYBWGPYAYAIR-UHFFFAOYSA-N 462.343 6.442 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1C 35079616 ZIKMNWZSYXBMLN-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB C[C@@](Cc1nc2ccccc2s1)(C(=O)NCc1ccc(Cn2ccnc2)cc1)c1ccccc1 36396448 UABHFAUNFMJBKS-NDEPHWFRSA-N 466.610 5.358 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 44903670 BSAHYTWIWHBEGY-QHCPKHFHSA-N 487.021 5.862 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccnc2)N2CCN(c3ccccc3)CC2)c1C 54072967 PSNRECAJSALLGX-RUZDIDTESA-N 472.614 5.517 0 40 JKAB CCOc1cc(/C=C/C(=O)Nc2cc(CN3CCSCC3)ccc2C)cc(Cl)c1OC 58279438 OPWKLCBCBNSTNK-BQYQJAHWSA-N 461.027 5.256 0 40 JKAB O=C(NCCOc1cccc2ccccc12)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 59471994 OVSWTEMRSLMILU-LJAQVGFWSA-N 482.605 5.423 0 40 JKAB Cc1cccc(Cn2cc(S(=O)(=O)c3cccc(Cl)c3)c(=O)c3cc(F)c(F)cc32)c1 67340603 MLKIAWRETGKEPZ-UHFFFAOYSA-N 459.901 5.123 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)NCc1ccc(Cl)cc1 67689398 JOEGOSIXGGIKRK-UHFFFAOYSA-N 484.408 5.160 0 40 JKAB C[C@H](CCC(=O)NCCC1=CCCCC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 70712682 LJUXDQVJXWJXEQ-BFIYFSNLSA-N 499.780 6.400 0 40 JKAB biogenic O=C(O)CCCC(=O)N1N=C(c2cn(-c3ccccc3)nc2-c2ccccc2)C[C@@H]1c1cccs1 95532138 DMCGYMMVFUOIRG-HSZRJFAPSA-N 484.581 5.533 0 40 JKAB CC(=O)N(c1nc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cs1)c1cccc(C)c1C 96635002 QATSTPOGVZULTO-YBFXNURJSA-N 451.935 5.442 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)cc1 100184120 MJRCEDLKCFAVGE-ZBVBGGFBSA-N 475.544 5.287 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)ccc1OCc1ccc(F)cc1 106781923 FZQCLDDIOIZESS-XYGWBWBKSA-N 493.556 5.837 0 40 JKAB Cc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1F 106937609 ZWGLJNYHRKAEQG-SLSDLSHTSA-N 465.912 5.422 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3n2)cc1Cl 108052183 KQAZAIYBKYGCGZ-UHFFFAOYSA-N 472.932 6.212 0 40 JKAB C[C@H](NC(=O)CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)[C@H]1C[C@H]2CC[C@H]1C2 108940495 QCVLMKQVOWKXFW-WFGGJUAMSA-N 472.558 5.213 0 40 JKAB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](CC)C(=O)O)C2=O)cc1OCC 110708737 CCYYHYINUNJGDC-XNRJHPMHSA-N 493.691 6.278 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118913390 QNCSSTYPDRITJP-VKAXMUNKSA-N 491.760 8.648 0 40 JKAB biogenic CC[C@H](C(C)C)[C@H]1N[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118927333 BXMZOUIVFSMSKZ-PJBPATGRSA-N 469.754 7.156 0 40 JKAB Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccc(Cl)cc1Cl 139817451 MFGKJHJSGYDMNA-UHFFFAOYSA-N 499.448 6.711 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222546839 HWKLVYGXNZPDAI-NDEPHWFRSA-N 472.629 5.095 0 40 JKAB C[C@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 222923087 GHEMJRXVDOGCRE-LJQANCHMSA-N 456.989 5.446 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 223170317 BMTLWXLFMUERLE-LJAQVGFWSA-N 470.657 5.827 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 223348996 UGXTYVNKMUSCJL-QFIPXVFZSA-N 459.030 5.366 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223359168 QWQCYZXWPGYDPU-HXUWFJFHSA-N 469.840 5.911 0 40 JKAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223403082 PRKLYPKXNUHILE-KRWDZBQOSA-N 499.445 5.004 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 223464352 QYSLOHMAXIDMMD-ATIYNZHBSA-N 493.047 5.582 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 223809114 UWEGJAPQICJFOA-NRFANRHFSA-N 453.385 5.399 0 40 JKAB COC(=O)c1cc(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)ccc1C 223846921 UWRXGLMDNCBNRE-UHFFFAOYSA-N 480.586 5.132 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1CSc1ccc(C)cc1 224342109 AFPXLSCXAHYGEL-UHFFFAOYSA-N 490.024 7.994 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 224352458 UQNHDRVMPCHNJR-XMMPIXPASA-N 491.459 6.019 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1-c1nccs1 224359428 OJLGNUNUWXZEJU-DNQXCXABSA-N 473.671 6.246 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cn1 224579155 HZGGIOXFWDCKET-XZOQPEGZSA-N 461.978 5.106 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1COc1ccc2ccccc2c1 224643414 CFSQUKPHWUGBCH-UHFFFAOYSA-N 461.945 6.732 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 224737426 CJWJZJOORZFPQU-HSZRJFAPSA-N 473.057 5.596 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224831874 ZDLONQORIJDEET-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(SCc3ccc(Br)cc3)s2)c(Cl)c1 225007041 RVVJEFAUPSZQKL-UHFFFAOYSA-N 454.802 5.807 0 40 JKAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)(C)C)c(OC)c1 225116290 CAAIGOMHCHJJNL-DHIUTWEWSA-N 477.634 5.073 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225216708 YELZVHFNFRMKSQ-NRFANRHFSA-N 465.421 5.323 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 225229282 JNDPABPYHUKZJM-GDLZYMKVSA-N 468.641 5.708 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 225298695 VDOCMECFMURUPR-JOCHJYFZSA-N 465.421 5.323 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 225318798 GJMIYFKCUPUUGT-HHHXNRCGSA-N 488.628 5.484 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 225333946 VXNRAHZARKALML-HXUWFJFHSA-N 451.394 5.014 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(C)c(C)c1 225343891 WAVMOSGDZUWBDJ-AREMUKBSSA-N 450.623 5.111 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 225384409 XZNODTJCBJAJBW-SJORKVTESA-N 481.033 5.053 0 40 JKAB O=C(Nc1ccc(OCCCN2CCOCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCC1 225529433 UWAZCGNCXJDNDV-UHFFFAOYSA-N 477.432 5.545 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)cc1 225694755 KREMHYJELZDXCI-LJQANCHMSA-N 491.495 5.429 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225782469 PQWUYFPQYSMUMA-UHFFFAOYSA-N 458.992 5.182 0 40 JKAB CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@@H](O)CN2CCN(c3ccccc3F)CC2)cc1 226069876 STXCRGHWWQKWND-DEOSSOPVSA-N 486.672 5.118 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247702004 AGRBXYOKGGLLPH-VIJSPRBVSA-N 470.528 5.238 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@H]4C)c(Cl)c3N2)cc1OC 248109702 QHTNLADZSCJLBC-HACGYAERSA-N 486.922 5.229 0 40 JKAB C[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1c(Br)cccc1C(=O)O 257220296 DKHNKENTEADOAG-MRXNPFEDSA-N 486.337 5.455 0 40 JKAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CCn2ncc3ccccc32)n1 257237270 HFUXOEBFHFPDIQ-QFIPXVFZSA-N 494.521 5.238 0 40 JKAB Cc1cc(OCC2(CC(N)=O)CCN(C(=O)c3c(Cl)cccc3Cl)CC2)ccc1Cl 257256031 KJUMRENWUUUQNE-UHFFFAOYSA-N 469.796 5.132 0 40 JKAB CC(C(=O)N1CCOC[C@@H](Cc2cccc3cnccc23)C1)(c1ccccc1)c1ccccc1 257304858 SNKXGIOVOAFYRV-QHCPKHFHSA-N 450.582 5.259 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@H](c2nccnc2Oc2cccc(F)c2)C1 257317000 VHXOGECYUUWFKL-IBGZPJMESA-N 471.492 5.010 0 40 JKAB Cc1ccccc1C(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257327085 WZWJSPSWUBMPQQ-HHHXNRCGSA-N 469.025 5.352 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CN2C[C@H]3CC[C@H](Cc4ccc(Cl)cc4)[C@H]3C2)c(Cl)c1 257342623 ZPLQDXFZJNQLDF-DBXWQHBBSA-N 460.405 5.091 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1NC(=O)c1ccc(C)cc1 408561422 SHMQUJDPCFRYNV-UHFFFAOYSA-N 488.565 5.849 0 40 JKAB O=C(O)c1cc(N(Cc2ccc(-c3ccccc3)cc2)C(=O)c2ccccc2)ccc1N1CCOCC1 408570089 YPZNYVZXVFHGQM-UHFFFAOYSA-N 492.575 5.735 0 40 JKAB CC(C)Oc1cccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 408615824 SQIBYJBDBMQCBV-UHFFFAOYSA-N 493.412 5.615 0 40 JKAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N1c2cccc3cccc(c23)S1(=O)=O 408616358 XYXUDBLCJNMXQV-INIZCTEOSA-N 490.968 5.260 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 408645425 KOSRPMWATJYHFQ-UHFFFAOYSA-N 466.921 5.341 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)N(C)C4CCCCC4)cc3)C(=O)[C@@H]2C1 408683862 NQIXVHDLUWSKPJ-UKILVPOCSA-N 499.611 5.189 0 40 JKAB Cc1ccc(C)n1N(CC(=O)c1ccc(Cl)cc1Cl)C(=O)c1ccc(Cl)cc1Cl 408686010 QWLHCZVPNFMUCA-UHFFFAOYSA-N 470.183 6.380 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(CSc2ccccc2)cc1 408703543 SJEDBMHRHCZRHS-UHFFFAOYSA-N 480.655 5.714 0 40 JKAB CC(=O)Nc1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408704710 RSMBHPKKQPGIBQ-RUZDIDTESA-N 479.989 5.325 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccccc1OC(=O)c1ccc(Cl)cc1 408765571 YSHZNNXNKHOSRN-UYRXBGFRSA-N 482.717 5.666 0 40 JKAB COc1cc(C)c(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1C(C)C 408800075 KDYLZGMQWHGSSC-XJJGNREASA-N 463.667 7.181 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)S1 408804839 BSHZSSGQWIQOFD-UHFFFAOYSA-N 491.011 6.862 0 40 JKAB O=C(CSCc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408923736 LGYDHCLUARFYJC-UHFFFAOYSA-N 464.971 5.152 0 40 JKAB O=C(Nc1ccc(Cl)c(Br)c1)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 409001827 KXMNJRKQOGCQAN-JOCHJYFZSA-N 499.792 5.805 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 409002091 MCNQNNFXGQVPKN-IBVKSMDESA-N 465.590 5.801 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Cl)c2ccccc21 409053321 BWPDGPLZJMECAL-LQDNNDEMSA-N 450.321 5.096 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1 409055483 IVBOHJDURBXEGT-JLPGSUDCSA-N 479.529 5.529 0 40 JKAB COc1ccc(NCc2cc(Br)ccc2OS(=O)(=O)c2ccc(C)cc2)cc1 409114023 KEQOREISNXQTMM-UHFFFAOYSA-N 462.365 5.146 0 40 JKAB Clc1cccc(COc2c(Br)cc(CNc3ccccc3)cc2Br)c1 409118877 RGOFVYYIWVXXFF-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB CCOc1cc(OCC)c(C[C@H]2SC(=O)N(Cc3ccccc3)C2=O)cc1Br 409147431 WOSROHHDEDWNFO-LJQANCHMSA-N 464.381 5.053 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2CC)cc1 409153752 FAZMBFGVVAQTFQ-KRWDZBQOSA-N 454.596 5.048 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 409222012 AXOAKZMAWVRVDX-PXLXIMEGSA-N 477.605 5.081 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OCc3cccc(F)c3)C2=O)c1 409235495 BRUFUHRJNZWCIU-LPYMAVHISA-N 495.348 5.569 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(Cl)c(C)c3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409353408 KFZHJHQDOLFMJH-NVAPDCRFSA-N 460.924 5.329 0 40 JKAB O=C(N1CCC[C@@H](c2nnc3n2CCCCC3)C1)C1(c2cccc(C(F)(F)F)c2)CCCC1 515883922 HKJUAYBSMCUXLK-GOSISDBHSA-N 460.544 5.241 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1F)Nc1cccc(F)c1 585148595 QJWUBOMWMKAPTK-UHFFFAOYSA-N 463.465 5.141 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(CC(=O)O)ccc2OCC(C)C)cc1-c1cccc(F)c1 585263468 RMRGPFIDBRFBDO-UHFFFAOYSA-N 488.559 6.075 0 40 JKAB CCCc1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CC(=O)O)Cc4ccc(C)cc4)ccc3O2)cc1 585267726 WKOXCVIDQACVCT-WJOKGBTCSA-N 485.624 6.001 0 40 JKAB CN1CCCCN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643561781 ADDWXTHOXUSRBT-GGAORHGYSA-N 474.523 5.404 0 40 JKAB CCOc1ccccc1CN1CCCCCCN(C(=O)c2cccc(OC)c2)c2ccccc2C1 643563332 QQSTZNPMBSDBGC-UHFFFAOYSA-N 472.629 6.317 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccc(F)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582422 ZCNRHGJAMCRKQA-RSXGOPAZSA-N 466.597 5.694 0 40 JKAB Cc1nc2ccccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 538333 ZGUPMFYFHHSNFK-UHFFFAOYSA-N 471.551 5.422 0 40 JKAB in-man O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 642080 NCGLQPYOAIHEJT-UHFFFAOYSA-N 459.370 5.095 0 40 JKAB COc1cc([C@H]2CC(c3cccc(NC(C)=O)c3)=Nc3ccccc3S2)cc(OC)c1OC 646194 LZAQAJSDURQEBA-RUZDIDTESA-N 462.571 6.029 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C(C)C)cc3)cs2)cc1 652803 YLFRYHHVFGEBIB-UHFFFAOYSA-N 457.621 5.216 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3c(C)cccc3C)nnc2-c2ccncc2)cc1 1223921 XFRXMKMTPNUIQW-SFHVURJKSA-N 459.575 5.074 0 40 JKAB CCOC(=O)c1oc2cc(OC(=O)c3ccccc3Cl)ccc2c(=O)c1-c1ccc(OC)cc1 1321609 FRDCKDKDQMDLTD-UHFFFAOYSA-N 478.884 5.518 0 40 JKAB biogenic CCN1CCC[C@H]1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1327065 VSSLLLWJMWCAQP-QFIPXVFZSA-N 467.013 5.317 0 40 JKAB Cc1cc(SCc2ccc(Cl)cc2Cl)nc(SCc2ccc(Cl)cc2Cl)n1 1672603 ILSOVTDPMHGPTP-UHFFFAOYSA-N 476.281 7.983 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Cl 1846043 PCXNNQBWWWNRJB-UHFFFAOYSA-N 485.959 5.875 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 2078771 XRMIJKIAVZHSSU-UHFFFAOYSA-N 458.517 6.312 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccccc2F)cc1 2199661 SUAABQJIBORKMX-UHFFFAOYSA-N 484.556 5.966 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OCc1c(F)cccc1Cl 2200996 GMBVEAJNBQDMOM-UHFFFAOYSA-N 466.892 6.165 0 40 JKAB biogenic CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)Nc5cccc(C)c5)nnc4c23)CO1 2235249 VIIYRZQWGRMHGS-QHCPKHFHSA-N 499.687 5.342 0 40 JKAB CCCCN(CCCC)C(=O)CSc1nc2c(c(=O)n1CC)C1(CCCC1)Cc1ccccc1-2 2253526 WIZYNMDAWHPEMN-UHFFFAOYSA-N 481.706 5.819 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(Br)c2)cc1 2256664 PJDJOUFJHHJBQN-BJKOFHAPSA-N 487.357 5.262 0 40 JKAB CCCCCCc1cc2cc(-c3nc(-c4ccc5c(c4)Cc4ccccc4-5)cs3)c(=O)oc2cc1O 2345365 XEHVAUNUJXZRJR-UHFFFAOYSA-N 493.628 7.983 0 40 JKAB COc1ccc(OC)c([C@@H](Nc2ccccc2)[P@](=O)(OC(C)C)c2ccc(N(C)C)cc2)c1 2373668 AMLIVZGNDRQPCJ-OOOSNSGVSA-N 468.534 5.909 0 40 JKAB COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 2374078 WBJQXPGQPCQWQU-UHFFFAOYSA-N 475.357 5.490 0 40 JKAB Cc1ccc(NC(=O)CSc2cc(C(C)(C)C)nc3c(-c4ccccc4)c(C)nn23)cc1Cl 2437682 PIILHINKTQUMQL-UHFFFAOYSA-N 479.049 6.695 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccccc3Cl)n(-c3ccc(C)cc3)nc(C)c2=O)cc1 2439251 WYKSMLLTUXGVET-UHFFFAOYSA-N 459.933 5.431 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2451035 XNJARGRXWQHHPR-UHFFFAOYSA-N 484.669 6.888 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4cccc5ccccc45)c3)nc2c1 2594284 LJRLRTNPVPACPF-SFHVURJKSA-N 484.983 7.832 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2scc(-c3ccc(Cl)cc3)c2c1=O 2679485 YFAWUPAXIYJEEQ-UHFFFAOYSA-N 470.019 5.838 0 40 JKAB Cc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1C 2733305 NYNMRUWEDMRKMV-UHFFFAOYSA-N 462.207 8.437 0 40 JKAB COc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(Br)c1OCc1ccc(C)cc1 2740802 FJOXCCQXXZWCIO-WQRHYEAKSA-N 484.371 5.751 0 40 JKAB COc1cc(NC(=O)CSc2nccc(-c3cc(Cl)cc(Cl)c3)n2)ccc1OC(F)F 2809747 XGCXJLDXGQDCAT-UHFFFAOYSA-N 486.327 5.791 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4Cl)c3N2)cc1 3012623 PDUQDDAYKVGRPC-DLBZAZTESA-N 469.294 6.411 0 40 JKAB O=C(COC(=O)c1cccc(OC(F)F)c1)Nc1ccccc1Sc1ccc(Cl)cc1 3271927 WPFIUCHNVWSENZ-UHFFFAOYSA-N 463.889 5.888 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C(C)C 3281639 SFZFHJDZWYWCAY-UHFFFAOYSA-N 485.653 6.365 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1C 3293762 VEIJUOBAJZLEIW-KRWDZBQOSA-N 496.036 5.583 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(C)cc3C)nnc2-c2cccc(Cl)c2)cc1 3336311 BRVQAVPKMWWJST-UHFFFAOYSA-N 478.017 6.578 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2ccccc2)c1 3339662 FFTLNXGCXSAVOA-UHFFFAOYSA-N 470.594 5.749 0 40 JKAB Cc1ccc2ccccc2c1CSc1nnc(COc2ccc(C(C)(C)C)cc2)n1-c1ccccc1 3666858 QRIQCUYKXLOFEG-UHFFFAOYSA-N 493.676 7.898 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2s1)c1ccc(F)cc1 3669493 ZLEYCJBGKIFBGI-UHFFFAOYSA-N 498.560 6.364 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)cc1 6089888 FECZTOKWFWRVTA-UHFFFAOYSA-N 460.559 5.072 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1 6197835 QHBORWZNNHLVHT-UHFFFAOYSA-N 466.990 5.135 0 40 JKAB O=C(Nc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)c1c(Cl)cccc1Cl 8432278 GDGQBFZDTXJPOM-UHFFFAOYSA-N 454.140 6.805 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5s4)CC3)cc2)c1 8587326 DXTCUEHJVRKAGF-UHFFFAOYSA-N 491.638 5.425 0 40 JKAB O=C(O)[C@H]1CCCC[C@H]1NCCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 8660393 KKFVLVJTNDFPHI-NAVOZUGXSA-N 480.690 5.128 0 40 JKAB O=C(Nc1ccccc1Cc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 8686814 DRIXOSNRVOTWBM-UHFFFAOYSA-N 483.014 6.045 0 40 JKAB aggregator O=C1N[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)/C(=C/c2ccccc2Cl)S1 8763528 FTEQKSXOHZXYQZ-DROCLJBVSA-N 459.958 6.035 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1F)c1ccc(Cl)cc1Cl 8810529 GZZJCAASBUGIKB-UHFFFAOYSA-N 489.355 6.339 0 40 JKAB Cc1ccccc1C(=O)N1CCC(C(=O)N(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)CC1 8851878 CWTOTBIDVWSEKO-QFIPXVFZSA-N 483.612 5.319 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccccc2-c2nc3ccccc3s2)c1Cl 8898877 AQHXNJSABZPFHY-UHFFFAOYSA-N 491.827 7.558 0 40 JKAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1 8933986 WIVFSXMQVRVNAB-UHFFFAOYSA-N 494.682 5.038 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)c(Cl)c1 9064927 FBWLIQFRGNIDPQ-UHFFFAOYSA-N 472.353 5.942 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)cc1 9103253 PCSWBJOZOYJNAS-IRXDYDNUSA-N 472.058 5.788 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NC1CCCCCC1 9113027 HZIBDJOYRAJXNN-UHFFFAOYSA-N 455.407 5.028 0 40 JKAB COc1ccc(Br)c(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)c1 9119774 JZHVMJLVRFKGRX-QFIPXVFZSA-N 492.417 5.567 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccc(C)cc3)CC2=O)c1 9160122 UIZPMUSZIXMPCZ-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)n1 9193045 MJDQBRXSAVDZCF-QFIPXVFZSA-N 465.336 6.170 0 40 JKAB CCCCCNc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 9232674 HOPLEXASMBRESO-UHFFFAOYSA-N 458.697 6.613 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(Cl)c2)cc1 9238160 WLWUNLVDEWWXIM-RTWAWAEBSA-N 461.978 5.305 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)O2)[C@H](c2cccnc2)N2NC=NC2=N1 9291279 TXBAADZXSFIHQJ-VXKWHMMOSA-N 492.764 5.302 0 40 JKAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1cccc(Cl)c1C)S2 9295079 OWZNGSYGJCHFMQ-SFTDATJTSA-N 456.015 5.153 0 40 JKAB CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1 9306193 HWKCMAWWFWNGPM-UHFFFAOYSA-N 498.823 5.170 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)CC1CCCCC1)CC2 9391358 YZLVZXOHXWDNCE-VWLOTQADSA-N 451.607 5.796 0 40 JKAB biogenic CCOc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1 9442265 XIIBZGHNHXCTMO-UHFFFAOYSA-N 473.554 5.096 0 40 JKAB COc1cccc([C@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1OC 9488624 OIHIYDDUPQDSAE-SFHVURJKSA-N 487.295 5.163 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9494062 JNQXEKAUICKNMO-QFIPXVFZSA-N 496.654 5.059 0 40 JKAB Cc1cccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@@H]4c2ccccc2)c1 9583767 MRMSSBLDADBEII-DEOSSOPVSA-N 470.536 5.880 0 40 JKAB CCOc1cc(/C=C/C(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc(Cl)c1OC 9592222 VFVMZUOFGKHCAL-MDZDMXLPSA-N 496.972 5.469 0 40 JKAB C[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc(OC(F)(F)F)cc1 9613044 SAXPTUKHBPVOJM-INIZCTEOSA-N 482.462 5.065 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-n1cccc1 9738216 PSRSGSXDOQTCDF-UHFFFAOYSA-N 474.373 5.104 0 40 JKAB CCN(C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1OC)c1ccccc1C 9804089 CNLRMLGDVFNPLB-UHFFFAOYSA-N 464.616 5.458 0 40 JKAB CCOc1ccc(CCNc2nc3c(-c4ccc(Cl)cc4)nnn3c3ccccc23)cc1OCC 9858837 FBRYZNFLNVILTL-UHFFFAOYSA-N 487.991 6.050 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N(C)Cc2ccc(SC)cc2)nnc1-c1cccs1 9967504 CUAXGMYTVCRKRW-UHFFFAOYSA-N 496.683 5.477 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)Oc2ccccc2C(=O)Nc2ccccc2)cc1 10039525 NANSPWICPCNUDK-UHFFFAOYSA-N 453.494 5.746 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C)cc1 10334945 MZOLZXSFHQGJPU-UHFFFAOYSA-N 472.566 6.149 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(Cl)cc3Cl)c2C)cc1 10363078 LATRCWDULQBIQW-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB Cc1cc(C)nc(Nc2ncc(-c3ccc(Br)cc3)n2-c2ccc(C)c(Cl)c2)n1 10381843 YULDTNVUGAHPCC-UHFFFAOYSA-N 468.786 6.414 0 40 JKAB Cc1ccc2c(CSc3nnc(SCc4cc(=O)oc5cc(C)ccc45)s3)cc(=O)oc2c1 10798227 FAGOHSNVIFXWSE-UHFFFAOYSA-N 494.619 5.952 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccccc2)c(C)c1 12495560 ZIUNTUZMGHMNRR-UHFFFAOYSA-N 475.593 5.425 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1 12532868 VDGDWSAAODKUOP-UHFFFAOYSA-N 495.000 5.471 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 12573004 GYVGFSORFLOOIB-UHFFFAOYSA-N 463.531 5.755 0 40 JKAB CC(C)CN(CC(C)C)Cn1nc(-c2sc3ccccc3c2Cl)n(-c2ccccc2)c1=S 12578119 RMDNHKMCKZCVRD-UHFFFAOYSA-N 485.122 7.510 0 40 JKAB COc1ccc(-c2nn(CN3C[C@H](C)O[C@H](C)C3)c(=S)n2-c2ccccc2C(C)C)cc1 12604048 DZRQCPBUBPQLNQ-KDURUIRLSA-N 452.624 5.269 0 40 JKAB CC[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 12634545 RBDZXAFJMQGDLG-FQEVSTJZSA-N 452.599 5.210 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 12655789 IIGJUADCYJEMIZ-UHFFFAOYSA-N 480.653 6.509 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)o1)C(=O)Nc1ccc(OCc2ccccc2)cc1 12676209 WGFUQVIRQUEGOJ-QGZVFWFLSA-N 495.988 6.000 0 40 JKAB CCc1noc([C@@H](C)Sc2nnc(-c3ccc(Br)cc3)n2CCc2ccccc2)n1 12847502 HJLFFOXTPUDJCN-OAHLLOKOSA-N 484.423 5.749 0 40 JKAB CC1(C)Oc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2N(CC(=O)Nc2ccccc2F)C1=O 12875678 IHLINXYKPAZLRY-UHFFFAOYSA-N 499.901 5.013 0 40 JKAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3ccc(C(C)=O)cc3)ccc2c1=O 12897878 MWIGHIWHKJRBMN-UHFFFAOYSA-N 473.481 5.122 0 40 JKAB biogenic FC(F)(F)c1cc(COc2ccc(-c3nccc(-c4cccs4)n3)cc2)cc(C(F)(F)F)c1 12958663 KHZCRRWNOSGHKB-UHFFFAOYSA-N 480.433 7.489 0 40 JKAB COc1cc(/C=C/C(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)cc(Cl)c1OC(C)C 13056961 DQIFRKKRPIKMIL-YIXHJXPBSA-N 468.908 6.125 0 40 JKAB Cc1ccccc1-n1c(SCc2cc(Cl)cc3c2OCOC3)nnc1-c1cccnc1 13096915 KYRSXHRGGSIYED-UHFFFAOYSA-N 450.951 5.450 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)c(C)c1 13097188 HMWFYBOSUZTVKF-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCSc1ccccc1 13145636 QKFPNTDOVSHBGG-UHFFFAOYSA-N 476.664 5.159 0 40 JKAB COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 13496576 AEUDBAOFYVEKDB-AREMUKBSSA-N 490.650 5.447 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499478 ORHYBRRCCSEXAQ-MHZLTWQESA-N 490.696 6.313 0 40 JKAB O=C(Nc1ccc2ccccc2c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13679885 DWGQYORQQNCBMN-SFHVURJKSA-N 477.413 5.327 0 40 JKAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nc2ccccc2s1 13844333 WBJGLUOOCIDKKQ-UHFFFAOYSA-N 480.402 5.041 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(Cl)cccc1Cl 14088222 WGUSHDCPXXJYHB-UHFFFAOYSA-N 471.797 5.568 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4cc5ccccc5o4)n3C)n2)cc1 15018989 CSUPTFSMYYUOKY-UHFFFAOYSA-N 461.572 5.391 0 40 JKAB CCOC(=O)c1cnc(SC)nc1NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]21 15225434 SILFNQOVSYQDFF-KEKPKEOLSA-N 481.706 6.621 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(C)C)cc1C 15228359 RRBZODUHGCNOGA-VWLOTQADSA-N 493.445 5.977 0 40 JKAB O=C(Nc1ccccn1)c1nc(SCc2ccccc2)ncc1Sc1ccc(Cl)cc1 15835365 YXXGJCPAILSOAX-UHFFFAOYSA-N 465.003 6.221 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)cc1 16575811 NRCALWIAVOWIMG-UHFFFAOYSA-N 465.578 6.898 0 40 JKAB Cc1cccc(OCC(=O)Nc2nnc(CSCc3ccc(Cl)cc3Cl)s2)c1 17057573 MQESNSROVHXCOD-UHFFFAOYSA-N 454.404 5.604 0 40 JKAB CC1(C)C[C@@H](NC(=O)Nc2ccc(F)c(F)c2)C[C@](C)(CNC(=O)Nc2ccc(F)c(F)c2)C1 19075178 SGINSIHQRSVHST-GYCJOSAFSA-N 480.506 5.771 0 40 JKAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc2)c1C 20343103 NUGSIXXCKQIJHO-OVCLIPMQSA-N 453.564 5.042 0 40 JKAB C[C@H]1Cc2cc(C(=O)NC3CCCCCCC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448796 GFMBEURWWVAWNQ-KRWDZBQOSA-N 461.027 5.323 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1Cl 20495099 BSVJOFSNWHKWCU-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB Clc1ccc(COc2ccc(Cl)cc2CNC23CC4CC(CC(C4)C2)C3)c(Cl)c1 22073907 ZPLGKESOONFVBO-UHFFFAOYSA-N 450.837 7.284 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431686 BJOUSGXAPDPZTQ-JOCHJYFZSA-N 487.021 5.120 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cc(C)cc(C)c2)cc1 22562453 JVRCNKJUXBOARE-UHFFFAOYSA-N 456.369 6.634 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)CCC)sc3c2)cc1 22706913 KNBHEOBTNKQIDW-UHFFFAOYSA-N 470.620 5.341 0 40 JKAB CC(C)CC(=O)Nc1ccc2oc(-c3cc(I)ccc3Br)nc2c1 22819965 BJDRSTPYJLNDDI-UHFFFAOYSA-N 499.146 5.847 0 40 JKAB Cc1cc(Cl)cc2sc(N(C[C@@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)nc12 22889494 NHEQPCLFJWXNRU-QHCPKHFHSA-N 491.056 6.992 0 40 JKAB Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCCc3nc(-c4cccs4)no3)CC2)cc1 22926762 BSKXINZJFZINFU-UHFFFAOYSA-N 480.584 5.416 0 40 JKAB N=c1oc2ccccc2cc1-c1nc(-c2cccs2)c(NC(=O)c2ccc(Cl)cc2)s1 27562110 YCJOMKLKSAGGJS-UHFFFAOYSA-N 463.971 6.670 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 32095638 YCMOQDCIWCQKSE-CLJLJLNGSA-N 477.967 5.493 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1Cl 32116362 KBLLYZMFFZTUGN-UHFFFAOYSA-N 457.711 6.177 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccc(C(C)(C)C)cc4)ccc3o2)cc1C 32116523 OEFTYEPSZDBVEW-UHFFFAOYSA-N 487.625 6.301 0 40 JKAB Cc1ccccc1CSc1ncc(Sc2ccc(Cl)cc2)c(C(=O)Nc2cccc(O)c2)n1 32622451 IAJHNGIEMXYWPY-UHFFFAOYSA-N 494.041 6.840 0 40 JKAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N(Cc3ccco3)C3=CCCCC3)C2=O)cc1C 32736686 VTYKCVHQJALETO-SSEXGKCCSA-N 497.595 5.179 0 40 JKAB Cc1ccn2c(=O)cc(CSc3ccccc3NC(=O)COc3ccc(C(C)(C)C)cc3)nc2c1 33025975 ZHROUSATTGOPDE-UHFFFAOYSA-N 487.625 5.610 0 40 JKAB CC(C)CNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCc3ccccc3Cl)nc2c1 33076990 OGFGPALEMSDVPE-UHFFFAOYSA-N 458.027 5.384 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)cn(C)c3c(=O)n2CCC(C)C)cc1F 33114528 KSXUIJSBBNEIAO-UHFFFAOYSA-N 492.620 5.626 0 40 JKAB O=C(Nc1cccc(Cl)c1N1CCCCC1)c1cc(I)ccc1Cl 33661650 LCUHDQWMUAKRIJ-UHFFFAOYSA-N 475.157 5.841 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4oc(-c5ccc(C(C)(C)C)cc5)nc4c3)o2)cc1C 34837637 IJKQPZUBNDOLJM-UHFFFAOYSA-N 464.565 7.921 0 40 JKAB CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)CC(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)=C(C)N1 34880742 XJGLMAJTUKSGHO-BYXZPXSISA-N 473.698 6.536 0 40 JKAB COc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)c(OC)c1 35042917 XGJFJIZPZDMALC-JAIQZWGSSA-N 475.353 6.353 0 40 JKAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1Br)c1cccc(Br)c1 35395410 BXDHTAJSJPKBIK-UHFFFAOYSA-N 459.081 5.031 0 40 JKAB CN1C[C@@H](c2ccc(Cl)cc2Cl)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 36382167 IDNZTPLNXDWVMR-CNVLFFCLSA-N 479.363 5.132 0 40 JKAB O=C(Cc1csc(-c2ncccn2)n1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 40146603 ZVGKIHMTPZOKRN-UHFFFAOYSA-N 462.387 5.135 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43716722 NDGDTVJOLCAILI-KIHHCIJBSA-N 489.358 5.392 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccccc1C 46085301 LTFSXLSATMWSHE-SANMLTNESA-N 468.000 7.260 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 57487951 HAHKZVWFFPXBCE-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CCN(CC)C(=O)CSc1nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2s1 59489682 SQRHJZHDPNLFPK-UHFFFAOYSA-N 475.595 5.211 0 40 JKAB Cc1cc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc(-c2cccc(F)c2)n1 67257321 ZATOZAFZAWFVDM-UHFFFAOYSA-N 455.864 5.994 0 40 JKAB O=C1[C@H]2C(c3ccccc3)(c3ccccc3)[C@]2(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 100812724 WYCOMKQAUHNHKB-SVEHJYQDSA-N 484.382 6.421 0 40 JKAB N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1C1CCN(Cc2ccccc2)CC1 102716672 LAIXBTLGHSWOIT-UHFFFAOYSA-N 465.022 5.690 0 40 JKAB O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 102983048 VRDWQFIIGTZBOE-NVPYSNMXSA-N 458.355 5.692 0 40 JKAB CCOc1ccccc1N/C=C1/C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 103018401 OSYGVBLWZFXOJR-HMMYKYKNSA-N 452.432 5.744 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2 103078042 DNDPVSIGZIUVKN-NASQJXHZSA-N 486.587 6.197 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)cc1 106711367 SDAOLPCVBSELGX-UYRXBGFRSA-N 450.541 5.414 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)Cc2ccc(Cl)cc2)c(C)c1 108668374 YDPDFEASVIGPSO-UHFFFAOYSA-N 485.049 5.712 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2)C1=O 205708897 FGVDGXOIAVVYJF-YBFXNURJSA-N 490.375 5.016 0 40 JKAB CCOc1cc(-c2nnc(N)o2)cc(Br)c1OCc1ccc(Cl)cc1Cl 216824645 NVQAAAGXGAZPPJ-UHFFFAOYSA-N 459.127 5.366 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 222408223 HBFYTJPZKZDKGT-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222542748 MWNBOFISLXNKSG-HKBQPEDESA-N 498.711 6.463 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222597281 LNXIAHVXNREWFG-NVQXNPDNSA-N 450.667 5.681 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 222703445 OOICRBFHQAWILW-HXUWFJFHSA-N 455.813 5.521 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222940935 IVYZTBPDGKPIOL-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 222945957 ULCOUQYXXDCSIY-CQSZACIVSA-N 487.880 6.071 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223123482 RWQFKAFFXLWFIA-XMMPIXPASA-N 469.412 5.660 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCCOC(C)C 223129222 MPUGBDRCLGFMQQ-XMMPIXPASA-N 459.030 5.011 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223361176 TTWDYWRBOAUWMS-GOSISDBHSA-N 465.421 5.323 0 40 JKAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223388487 MSNIQUPFLQQSFI-SANMLTNESA-N 499.438 6.059 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCCc1ccc(OC)cc1)c1ccccc1 223414359 XIMBBYYYIUOGHW-HHHXNRCGSA-N 479.020 5.578 0 40 JKAB COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223429961 LBONWYQOLTXUCO-AREMUKBSSA-N 499.438 5.459 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc4ccccc34)ccc2Cl)cc1 223529476 ARQQTNDZBRSOIW-UHFFFAOYSA-N 495.000 5.411 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cc(C)c(Cl)c(C)c1)[C@H](C)C(=O)NC1CCCC1 223781603 KWHXBZJBCBSFFQ-HXUWFJFHSA-N 457.014 5.120 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 223809130 VAJMSFGLVSZYAK-NRFANRHFSA-N 469.840 5.913 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 223826187 SQOMUCYZSJEACF-KRWDZBQOSA-N 463.018 5.188 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223831248 BIMRGJUEGRMVPR-FQLXRVMXSA-N 490.632 6.601 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1 223960133 RHWHCVOVQDZUPW-OALUTQOASA-N 473.421 5.041 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)oc3ccccc34)ccc2C)c(C)c1 223972460 SVDVMONDHINLIO-UHFFFAOYSA-N 484.577 6.564 0 40 JKAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)c1C 224087820 YJWSEPXKBDBKPX-JWQCQUIFSA-N 475.662 5.600 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)ccc1NC(=O)C(C)C 224099855 FJKBRPIQSCTISR-RPWUZVMVSA-N 461.635 5.544 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)c1 224244961 POXGRFWVULQABA-RPWUZVMVSA-N 454.555 5.056 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224248895 ZXWYKIQINQHDEI-NDEPHWFRSA-N 486.656 5.491 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(C)cc1 224288705 BLQUMSMLWBIPCA-AREMUKBSSA-N 478.633 5.393 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 224328645 RVPCDJNOMUMSOJ-IZZNHLLZSA-N 456.615 5.881 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224522117 MUHUOJKYNKQUDE-IZZNHLLZSA-N 469.614 5.129 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccc(Cl)c(C)c1 224547252 XHUDENOSNBRFPB-UHFFFAOYSA-N 482.983 5.728 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCCC1 224678717 WMPSGSYQEFBUEF-JOCHJYFZSA-N 452.664 5.403 0 40 JKAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccc(OC)cc3)cc2)c1C 224735579 PUZQAEOFIOGDAQ-WUFINQPMSA-N 498.652 6.498 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)ccc1Br 224935307 UDODVLYYPNIPLP-BJKOFHAPSA-N 495.490 6.636 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224951884 RHINTDQTFFMOOF-UHFFFAOYSA-N 488.168 7.330 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)cc1Cl 224954529 RXMYRNWTSGEMTN-DHIUTWEWSA-N 464.978 5.364 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)N[C@H](C)CC)c(Br)c1 225078840 DWZQRHNFRQNEAF-MOPGFXCFSA-N 489.454 5.031 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 225247079 XKPNTEFKGSSMFZ-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 225301259 FCDPFUJEYOFICP-QFIPXVFZSA-N 479.448 5.631 0 40 JKAB C[C@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)C1 225580349 WCJOTBNXPURKTP-NRFANRHFSA-N 471.041 5.528 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1 225668392 GRZRAEINHIYJKC-OPAMFIHVSA-N 481.420 5.103 0 40 JKAB O=C(O)CCN(CCc1cccc(Cl)c1)C(=O)CCn1c(C2CCCCC2)nc2ccccc21 257246925 IWPBYDUJWLXEBJ-UHFFFAOYSA-N 482.024 5.674 0 40 JKAB Cc1ccc(Oc2cc(C)nc([C@H]3CCCCN3C(=O)c3ccccc3Cn3ccnc3)n2)cc1 257286771 PMZMKTPZEHAEKE-RUZDIDTESA-N 467.573 5.498 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)C2)cc1NCc1ccncc1 257309886 UCUPVCRHOJDZSI-QHCPKHFHSA-N 450.586 5.645 0 40 JKAB Cc1cc(C)n(-c2cccc(C(=O)N3CCC(c4cccc(Cc5ccccc5)n4)CC3)c2)n1 257330216 XNKHIIJARBFCGP-UHFFFAOYSA-N 450.586 5.495 0 40 JKAB CCN(CCCNC(=O)[C@]1(Cc2cccc(-c3ccccc3OC)c2)CCCO1)Cc1ccccc1 257343473 ZTECTRDOXSSCBM-WJOKGBTCSA-N 486.656 5.482 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cc(C)ccc4C)C3=O)cc2)cc1 408536496 ZXMLXDOALRTIOI-IWIPYMOSSA-N 488.634 6.438 0 40 JKAB O=C1CS[C@@H](c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)N1c1ccc(Cl)cc1 408557016 MLKBWOIZRBPDIR-QFIPXVFZSA-N 499.246 7.658 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)c(Cl)c2)cc1 408591090 IROKDHUCKCCGIE-UHFFFAOYSA-N 483.348 5.259 0 40 JKAB COc1ccc(Cl)cc1/C=C(\Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)O 408630563 BUTSQDXXSBKJBF-PXNMLYILSA-N 452.319 5.014 0 40 JKAB CCc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 408662617 FXXBQKZKHUPIEC-KIVTUJJHSA-N 465.590 5.662 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccccc3Cl)nc2-c2ccc(Br)cc2)c1C 408700219 ZRFOMGRQHJSKIO-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)c1cccc(OCc2ccccc2)c1 408714627 SYDCSFKDRZBCDJ-UHFFFAOYSA-N 455.558 5.885 0 40 JKAB Cc1ccc(N(C)C(=S)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1C 408735659 USQPJDRXZNSGRN-UHFFFAOYSA-N 474.633 7.414 0 40 JKAB CC(C)c1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 408921213 MJMDVBCDNICNKI-UHFFFAOYSA-N 491.440 5.946 0 40 JKAB COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)o1 408930129 SKIGDTDNTRUNKQ-LPYMAVHISA-N 490.537 5.025 0 40 JKAB Cc1cccc(Oc2ccc(N3C(=O)[C@@H]4[C@H](c5ccccc5)C=C[C@@H](c5ccccc5)[C@H]4C3=O)cc2)c1 409087449 UEHUETYGJIKILS-SYQUUIDJSA-N 485.583 7.030 0 40 JKAB Cc1cccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)c1 409102772 VXKNLIDNPKGFJD-UHFFFAOYSA-N 456.398 6.721 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2cccc(C)c2)cc1 409108921 ZMUCSPSQLVMARK-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Cl)c1OCc1cccc2ccccc12 409111309 BNLYQGWUADFPSL-HYARGMPZSA-N 467.974 6.527 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)ccc1OCc1ccc(Br)cc1 409121678 ZBWYUZGTMDCUHK-JCMHNJIXSA-N 478.386 6.334 0 40 JKAB COc1ccc(Br)cc1[C@@H]1Nc2c(C(=O)O)cccc2[C@@H]2c3ccccc3C[C@H]21 409336554 PEKIUSDOQXANNQ-NWSQWKLXSA-N 450.332 5.627 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)c(OCC)c1 409350832 ZGPVBWINTXQRAW-LPYMAVHISA-N 468.575 5.282 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c2ccccc21 409353935 UYSWFQDBDCOHDW-NDENLUEZSA-N 453.951 5.380 0 40 JKAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409359596 NBQZRQJZXKWBAS-UHFFFAOYSA-N 481.405 5.232 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OC(C)C 409360172 YUFYAEANNYEOIQ-LPYMAVHISA-N 468.575 5.164 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2ccc(C)cc2C)cc1 409370814 UJUHKPQZCRYJHW-XMMPIXPASA-N 477.586 5.089 0 40 JKAB CCc1cccc(CC)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409390122 JMXKAVRQEWLHMO-QGZVFWFLSA-N 469.434 5.158 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2-c2ccccc2)ccc1C 409409097 NAPSVLRWULFAQA-UHFFFAOYSA-N 456.567 6.024 0 40 JKAB CCCOc1ccc(C)cc1-c1ccc(C(=O)O)c(CCc2cc(OC)c(OC)c(OC)c2)n1 585265146 HRVRSPGUCPZLBW-UHFFFAOYSA-N 465.546 5.355 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(CC(=O)O)ccc1O[C@@]2(C)CCCNC(=O)c1ccc(Cl)cc1 585266820 QINAVHJGERSIOJ-GASNXWDASA-N 471.981 5.185 0 40 JKAB C[C@@]1(Cc2ccccc2Cl)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 585266920 VXPLQVLBPIHQPE-HHHXNRCGSA-N 463.961 5.046 0 40 JKAB CCCCN1CCC2(CCCCc3ccccc3OCCN(Cc3ccc(OC)cc3)C2)CC1 643581468 DHJKKUWTVXMHPA-UHFFFAOYSA-N 464.694 6.185 0 40 JKAB Cn1cccc1CN(C[C@@H]1CCCO1)C1=NCCCCCCOc2ccccc2Oc2ncccc21 1615137122 FTELJIWASWMJIA-DEOSSOPVSA-N 488.632 5.593 0 40 JKAB CCOc1cccc2c1O[C@@](C)(CCC(=O)O)[C@H]1CC3(CO[C@H]21)CN(C(=O)CCC1CCCCC1)C3 2037872715 CDDHYGLMUXCNRM-MDBQKXLBSA-N 499.648 5.368 0 40 JKAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 653968 JNSLSIKDIYSDJP-UHFFFAOYSA-N 484.499 5.693 0 40 JKAB CC1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Br)cc2)N3)CC1 675294 DNJCLKMETDTTAP-DOTOQJQBSA-N 471.321 5.178 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccccc4C(F)(F)F)nc3n2)cc1 844949 GCMOHVUBKAETHJ-UHFFFAOYSA-N 481.356 5.090 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3Cl)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C 1371102 QGRMMUGPNSANOF-UHFFFAOYSA-N 459.977 5.710 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)cc1 1376587 PQUISGFWSZTBMG-UHFFFAOYSA-N 479.631 5.225 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4C)cc3n2)cc1 1848073 LXADKWSGSTUWTK-UHFFFAOYSA-N 471.630 5.815 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1sc(-c2ccccc2)nc1-c1ccccc1 2083475 VBFRBVCQMXVCJN-UHFFFAOYSA-N 458.892 7.402 0 40 JKAB COC(=O)c1c(NC(=O)c2sc3cccc(Cl)c3c2Cl)sc2c1CC[C@H](C(C)(C)C)C2 2107773 XGDQPWMHWPSPLK-NSHDSACASA-N 496.481 7.460 0 40 JKAB CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2253922 YFWNGURCKKUBAR-GOSISDBHSA-N 459.615 5.417 0 40 JKAB CCCCc1ccc(-n2c(N)c(C(=O)OCc3ccccc3)c3nc4ccccc4nc32)cc1 2265610 MINFCJSCXCWRIE-UHFFFAOYSA-N 450.542 5.856 0 40 JKAB O=C(Oc1cc2c(cc1Cl)-c1cc(Cl)c(OC(=O)c3cccnc3)cc1C2=O)c1cccnc1 2300620 HAVCLIUAPJBVSQ-UHFFFAOYSA-N 491.286 5.433 0 40 JKAB CCOc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)cc1 2645176 CICJESOCBPZXOY-UHFFFAOYSA-N 492.670 5.974 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc32)cc1 2715165 JDUMSDVHCOCUAB-UHFFFAOYSA-N 496.014 6.076 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCc1cccc(C(F)(F)F)c1 2759633 CSELJTXTOACBPD-MOSHPQCFSA-N 453.416 5.638 0 40 JKAB O=C(CSc1nccc(-c2ccc(Cl)cc2)n1)Nc1ccn(Cc2c(F)cccc2Cl)n1 2806249 VALPEYXUGBFDAN-UHFFFAOYSA-N 488.375 5.565 0 40 JKAB CCOC(=O)c1c(NC(=O)/C(=C/c2ccc(F)cc2)c2ccsc2)sc2c1CCCC2 3219987 UCGKRKUUEJPPRV-CPNJWEJPSA-N 455.576 6.184 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C 3249216 FIGIGHSSVCZLQF-UHFFFAOYSA-N 465.962 5.087 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)CC(c3ccccc3)c3ccccc3)ccc21 3264409 QZKVGFQKCMKYJW-UHFFFAOYSA-N 476.576 6.518 0 40 JKAB Fc1ccc(Oc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)c(Cl)c1 3284382 JZYPJUGFRJDCSB-UHFFFAOYSA-N 477.413 7.711 0 40 JKAB CCCCCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1-c1c[nH]c2ccccc12 3296980 DYEUATFKMBUGDA-UHFFFAOYSA-N 478.618 5.999 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c1 3481151 GEWVTQMSWAUJND-SFHVURJKSA-N 491.016 5.969 0 40 JKAB Brc1cccc2c(CNCc3cccc4c(Br)cccc34)cccc12 3845648 GGIQMNXWYWQZMF-UHFFFAOYSA-N 455.193 6.808 0 40 JKAB biogenic CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1 4290616 MARUHXOVDHNBJJ-UHFFFAOYSA-N 483.586 6.040 0 40 JKAB COc1ccc(CCN2[C@H](CC(=O)c3ccccc3)CCC[C@@H]2CC(=O)c2ccccc2)cc1OC 4974262 YKGUBONTOOBZNT-MKPDMIMOSA-N 485.624 6.015 0 40 JKAB O=C1CCCCCCCCCC[C@@H]1Cc1cc(O)c(C[C@H]2CCCCCCCCCCC2=O)cc1O 5641250 DKLFWDNZZYPQLX-CLJLJLNGSA-N 498.748 8.383 0 40 JKAB O=[S@@](Cc1ccccc1)/C(=C/NC(=S)Nc1cc(Cl)ccc1Cl)c1ccccc1 5855161 WYMYBFALLYUDOE-CDEDSWTLSA-N 461.439 6.227 0 40 JKAB CC1=CC(C)(C)Nc2ccc(OC(=O)/C=C(C)\C=C/C=C(C)\C=C\C3=C(C)CCCC3(C)C)cc21 8667551 CQVUCZWJJURYFZ-UKXAOOQNSA-N 471.685 8.731 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)c(C)c1 8727351 OYECMQOXOZMBJI-UHFFFAOYSA-N 467.614 5.048 0 40 JKAB Cc1ccccc1-n1c(COc2ccc(Cl)cc2Cl)nn(CN2CCCCC2)c1=S 8751835 WEUQMNHSQHJNJD-UHFFFAOYSA-N 463.434 6.041 0 40 JKAB COc1cccc(COc2ccccc2-c2ccc3cc(Br)cc(Br)c3n2)c1 8763310 HEBYMRFQVGEUGA-UHFFFAOYSA-N 499.202 7.014 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1 8833314 UPHSNPRUTLXCJF-ZZXKWVIFSA-N 495.771 6.131 0 40 JKAB CCC1=NN(c2ccccc2)[C@@]2(SC(C(=O)c3ccccc3)=NN2c2ccccc2)c2ccccc21 8867204 PXOFICOKCHPNOB-PMERELPUSA-N 488.616 6.881 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)c2oc3ccc(F)cc3c2C)cc1OCCC 8867917 ZZCWRDRSSLFZSR-UHFFFAOYSA-N 453.470 5.760 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3ccc(C)cc3o2)cc1 8916372 DHVPEUJXFBKXRX-UHFFFAOYSA-N 452.466 5.661 0 40 JKAB O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2n1Cc1cccc(Cl)c1)c1ccccc1 9019585 BVPJUVZMYUFOOQ-AREMUKBSSA-N 465.984 6.452 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(C(C)(C)C)cc1 9027526 WEVHTQAPESVUJP-UHFFFAOYSA-N 473.440 5.756 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C)cc2)cc1 9085968 FDWXFLUTNFLTAV-UKILVPOCSA-N 463.375 6.399 0 40 JKAB CC(=O)[C@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 9109443 JGBAEQZSGKAWOY-YKKMPQLRSA-N 486.930 5.041 0 40 JKAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1ccccc1-c1ccccc1 9157161 KYBOCUGNUSACTE-LJQANCHMSA-N 489.572 5.733 0 40 JKAB Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc(OCCC(C)C)c2)n1 9282747 LDGQDOZLTZOUOH-HHHXNRCGSA-N 482.580 6.288 0 40 JKAB CC1CCN(C(=O)CSc2cn(Cc3ccc(Br)cc3)c3ccccc23)CC1 9391705 AXMNAGLEWLJIHO-UHFFFAOYSA-N 457.437 5.803 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 9435276 KCNPSZPTSJMQGS-GOSISDBHSA-N 486.609 5.018 0 40 JKAB Cc1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)c1C 9435586 YHVTWNAUWIGCGC-TZIWHRDSSA-N 498.509 5.559 0 40 JKAB Cc1ccc(N[C@@H](CCOC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c2ccccc2)cc1 9439902 WLMRYKQSPUNZHN-DEOSSOPVSA-N 453.542 5.051 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@H](C)Sc3nnc(-c4ccncc4)n3CC)n2)cc1 9465097 OHVDOFDZYPGMTK-HNNXBMFYSA-N 464.620 5.165 0 40 JKAB COc1ccc(-n2c(SCc3ccc(OC)c(F)c3)nnc2[C@H](C)N2CCCCC2)cc1 9492202 ICGDFXCSMZSQBG-KRWDZBQOSA-N 456.587 5.263 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 9556564 HAAPSSBVPXUEEM-HSZRJFAPSA-N 474.582 6.185 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1ccccc1Cl 9571679 AURQKDSFXAORKN-UHFFFAOYSA-N 452.942 5.381 0 40 JKAB O=C(Cc1csc2nc(-c3ccc(Cl)cc3)cn12)N1CCC(Cc2ccccc2)CC1 9713953 QVFLCSIXUUNKMX-UHFFFAOYSA-N 450.007 5.740 0 40 JKAB COc1cccc(NCc2nnc(SCc3cc(=O)n4c(C)csc4n3)n2C2CCCCC2)c1 9728611 LITWIHRPFSYCJW-UHFFFAOYSA-N 496.662 5.074 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(C)c(C)c2)cc1 9834247 UROICZJZDUOJLH-UHFFFAOYSA-N 499.592 5.878 0 40 JKAB CCCCN1C(=O)c2cccc3c(NC(=O)CCCS(=O)(=O)c4ccc(C)cc4)ccc1c23 9912835 TZKPRUKSSDIHFU-UHFFFAOYSA-N 464.587 5.101 0 40 JKAB Cc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccsc23)c1 9970968 QCSPBLBUCWKEON-UHFFFAOYSA-N 463.588 5.149 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)ccc1OC(=O)c1cccs1 10059376 YKVOQGRKQIVXQT-QRQCRPRQSA-N 496.654 6.617 0 40 JKAB Cc1cccc(CNC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1 10447961 UZIFKIRZQNKZPZ-UHFFFAOYSA-N 470.594 5.321 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCC[C@H](c4nnc5n4CCCCC5)C3)c3ccccc3n2)c(C)c1 11546776 YIFDGVGDASCFCQ-QFIPXVFZSA-N 479.628 5.856 0 40 JKAB C[C@@H](Sc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)c1ccccc1 11758366 INIJFWUZVZNZKR-LJQANCHMSA-N 472.639 5.799 0 40 JKAB COc1cc(CSCc2csc(NC(=O)COc3ccc(Cl)cc3Cl)n2)cc(OC)c1 12287307 ODNKSUFNUWOWQP-UHFFFAOYSA-N 499.441 5.918 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12 12475280 MKZHULPDNWNZRB-LJAQVGFWSA-N 480.612 5.324 0 40 JKAB Cc1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1C 12481810 KBNATBXAUCNBIR-FPODKLOTSA-N 484.559 7.078 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)C(=O)Nc1ccc(Cl)cc1Cl 12567013 UXWWYXZAMDIUDO-UHFFFAOYSA-N 457.386 6.572 0 40 JKAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCc2ccc(C(C)(C)C)cc2)c1 12644620 QHNHLDWDZJDIKI-IBGZPJMESA-N 463.599 5.481 0 40 JKAB Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccc(Cl)cc3Cl)c2)c1 13101534 RJNBXRKBQIVBDH-UHFFFAOYSA-N 483.804 5.686 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)Nc2ccccc2)[C@@H]3c2ccc(OC)cc2)cc1 13302875 GNBYKUGSHREUBX-HZFXSROISA-N 467.569 6.532 0 40 JKAB O=C(Nc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)C12CC3CC(CC(C3)C1)C2 13368440 NYWFYVQHIDLJGN-UHFFFAOYSA-N 489.641 5.369 0 40 JKAB COc1ccc(CCN(Cc2cc3cc(C)cc(C)c3nc2Cl)C(=O)COc2ccccc2)cc1 13562010 NYPPUUDYEFQKSC-UHFFFAOYSA-N 489.015 6.164 0 40 JKAB COc1ccc2c(c1)/C(=C1\N=C(c3cccc(C)c3)OC1=O)C=C(c1cc(OC)c(OC)c(OC)c1)O2 13610109 SDYPSXQTOMIBCH-QLYXXIJNSA-N 499.519 5.178 0 40 JKAB CC[C@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)N(c1ccc(C)cc1)S(C)(=O)=O 13713923 XZHFAFKQMKUINS-HSZRJFAPSA-N 463.603 5.306 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)N1c1ccccc1C(F)(F)F 13811370 KZPNSPAEJZSXQI-NJDAHSKKSA-N 490.840 5.549 0 40 JKAB COc1cccc(Cn2nc(-c3ccc(C)c(C)c3)c(Br)c2-c2ccc(C)c(C)c2)c1 13960684 DLANUYKCAGKGQQ-UHFFFAOYSA-N 475.430 7.270 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN[C@@H](C)c2ccc(-c3ccccc3)cc2)cc1 14138661 WBEPZIWAKIORLO-NRFANRHFSA-N 479.580 5.904 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)Cc4ccc(Cl)cc4)cc3)nc2c1 14274015 PQNKQPUTBPNESC-UHFFFAOYSA-N 478.017 6.005 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)c3)nc2c1 14274620 NRNOLWNNEAHMSI-UHFFFAOYSA-N 485.996 6.991 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Br)cc4)ccc3o2)c1 14275688 ROWPLVRMHXTSFT-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2Cl)CC1 14279228 CNAXCOASWUEYLX-UHFFFAOYSA-N 486.399 5.810 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414826 ORFSOBHWSJSGIA-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NC12CC3CC(CC(C3)C1)C2 15223254 OAGJQDHXRPAWPA-UHFFFAOYSA-N 456.615 5.383 0 40 JKAB Cc1cc(N2CCN(C3CCCCC3)CC2)n2nc(C(F)(F)F)c(-c3ccc(F)cc3)c2n1 15839972 FKXGTDNWFHTWMR-UHFFFAOYSA-N 461.507 5.317 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 15905901 WQZBBAVVNYGCSQ-ODCGQECJSA-N 472.588 7.042 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2Cl)cc1 15906138 GPFTZVRGCGNRFG-UHFFFAOYSA-N 477.413 6.344 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)C1 15931255 MXFPPEOATZCSBR-KALAIVBUSA-N 456.512 5.844 0 40 JKAB CCOC(=O)CSc1c(-c2ccccc2)nc2ccc(Br)cc2c1-c1ccccc1 16682866 ALXLEFKEVSQEKJ-UHFFFAOYSA-N 478.411 6.987 0 40 JKAB CCOc1cc(CNCCc2ccccc2F)cc(Br)c1OCc1ccccc1Cl 16688671 NWWMNSRTYMKLKF-UHFFFAOYSA-N 492.816 6.552 0 40 JKAB COC(=O)[C@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16757950 FMTSVVRKUALFFY-AWEZNQCLSA-N 468.376 5.504 0 40 JKAB C[C@@H](OC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(=O)Nc1ccc(Cl)cc1Cl 18029402 OSBMPIVUDURHCK-SHMQXXOQSA-N 472.412 6.402 0 40 JKAB O=C1/C(=C\Nc2nc(-c3ccccc3)cs2)c2ccccc2C(=O)N1c1cccc(Cl)c1 18087473 SNIYCSOGDAFEHL-STZFKDTASA-N 457.942 6.104 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)no1 18119887 BWBAEVCDZWXBNX-UHFFFAOYSA-N 464.938 5.096 0 40 JKAB CCCC[C@H](C(=O)Nc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18187926 FBJNDYIVOXUPPA-YPDFRVAJSA-N 464.565 5.076 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2cccc(Cl)c2)cc1 19856848 TVVGBFCHTBDGSJ-UHFFFAOYSA-N 498.910 5.201 0 40 JKAB CCOc1cccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3n2)c1 20189872 CTBGCOWLVKYERW-UHFFFAOYSA-N 471.988 5.916 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20451870 NCDWKKNEEOTPFP-QHCPKHFHSA-N 490.547 5.477 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c1 20481174 DNNIBHJIHATAQR-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB CCOC(=O)c1nnc2c(-c3ccc(Cl)cc3)c(CC)nn2c1CSc1ccc(C)cc1 20797713 GIJXWMCCXYMYKV-UHFFFAOYSA-N 466.994 5.785 0 40 JKAB CCOc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 20868188 LVGRPCIGZMRZCD-SANMLTNESA-N 473.529 5.145 0 40 JKAB COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3ccccc3)cc2s1 20895182 OCMDBVJUJFVEJD-UHFFFAOYSA-N 450.585 6.037 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1cc(OC)ccc1OC 21005675 XWZCHGSGAVCWRZ-AREMUKBSSA-N 485.540 5.051 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1C 21306125 ZKPMWGOIQZXOKG-INIZCTEOSA-N 493.412 5.817 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 21595684 CFMKXEQTSXDKTF-UHFFFAOYSA-N 486.753 6.102 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 22513433 BVQCDPIWZCUBQP-VWLOTQADSA-N 480.630 5.346 0 40 JKAB CCc1c(-c2ccc(OC)cc2)nn(-c2cc(Cl)ccc2Cl)c1-c1ccc(OC)cc1 22535096 UHUMRBYRDUPILO-UHFFFAOYSA-N 453.369 7.093 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4cccc(C)c4C)cc3n2)cc1 22571694 IWDQLJPQPGKPPO-UHFFFAOYSA-N 462.981 6.051 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 22750224 RAMQPCSBCZFYRU-QFIPXVFZSA-N 492.063 6.193 0 40 JKAB COc1ccc2nc(N(Cc3ccccc3)C(=O)Cc3ccc(OC)c(OC)c3OC)sc2c1 23175232 HBOZQBSKFYXQGQ-UHFFFAOYSA-N 478.570 5.107 0 40 JKAB CCOc1ccc([C@@H](NCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)C(C)C)cc1OCC 27380385 JPYFCWLMWPFDIH-SANMLTNESA-N 464.610 5.212 0 40 JKAB COc1cc(CN(C(=O)c2oc3ccc(F)cc3c2C)c2ccccn2)cc(OC)c1OC 28286891 HIAYFKOLLISRIN-UHFFFAOYSA-N 450.466 5.148 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(Br)c2)c1=O 28537253 FSNURMUFSZXXPX-UHFFFAOYSA-N 496.228 5.219 0 40 JKAB CCOc1cc2c(cc1NC(=O)[C@@H]1CCCN(C(=O)c3cccc4ccccc34)C1)O[C@H](C)C2 29129586 SHYVFEKCDHDABN-UYAOXDASSA-N 458.558 5.053 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)ccc3o2)cc1C 32116466 MMRYARHNSZRNQM-UHFFFAOYSA-N 477.589 6.905 0 40 JKAB O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(OCc2ccccc2)cc1 32127271 XNGGECZLDDHAOI-UHFFFAOYSA-N 488.421 6.309 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3cccc(C)c3)nc2c1 33074093 DRHGFTSUEGREMI-UHFFFAOYSA-N 457.599 5.185 0 40 JKAB Cc1ccc2[nH]cc(CCN3C(=O)/C(=C/c4cn(C)c5ccccc45)N=C3c3ccccc3)c2c1 33433933 BNUPWVVTYZPPHL-PKAZHMFMSA-N 458.565 5.841 0 40 JKAB CCCCCCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OCC 33508985 YNSUMNVOJPDJGO-CPNJWEJPSA-N 488.943 6.344 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2cc3ccccc3cc2O)cc1 33629221 KQRXPZUTDAXLLQ-UHFFFAOYSA-N 454.526 5.887 0 40 JKAB Clc1ccc2c(c1)[C@@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@H](c1ccc(Cl)c(Cl)c1)O2 33655228 PBUCFQKPLZNYCU-CVDCTZTESA-N 473.743 6.618 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1ccc(CC)cc1 33794444 KWAUAWIRMRUUST-XMMPIXPASA-N 477.586 5.034 0 40 JKAB CCOc1cc(/C=C2\SC(=S)N=C2O)cc(Br)c1OCC(=O)Nc1ccccc1 35084756 MZCUFYLEDGBCCP-YBEGLDIGSA-N 493.404 5.194 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 35264239 CSRODVRAXVHUJI-UHFFFAOYSA-N 450.966 6.804 0 40 JKAB COc1cccc(Cn2cnc3c4cc(C)ccc4n(Cc4ccc(F)cc4Cl)c3c2=O)c1 35400788 ZFQFIIVDQLSHKV-UHFFFAOYSA-N 461.924 5.557 0 40 JKAB Cc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccc(Cl)cc4)nc23)c(C)c1 40485173 HXDOKPFFCIHDBO-UHFFFAOYSA-N 456.933 5.225 0 40 JKAB Cc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(C)c1 44900846 JEOTWVMCYGITIB-ROUUACIJSA-N 483.461 5.029 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 44945955 AUFLYWFFLBXOCA-NRFANRHFSA-N 479.385 5.590 0 40 JKAB COc1cccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NC5CCCCCCC5)C4)nc23)c1 49421343 TXDWRJBOZBXMPQ-LJQANCHMSA-N 494.661 5.106 0 40 JKAB CN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cccc(Cl)c2Cl)=N1 57401545 GHJHBVLTICMQDX-UHFFFAOYSA-N 457.770 5.012 0 40 JKAB CCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccsc2c1=O 57425170 UGKDRQYAFLQMJF-UHFFFAOYSA-N 461.918 5.271 0 40 JKAB CC(C)(C)C(=O)N1CCc2nc(-c3ccncc3)nc(Nc3cccc(OC(F)(F)F)c3)c2C1 57775131 TUQHOKSWTXQAQJ-UHFFFAOYSA-N 471.483 5.112 0 40 JKAB COc1cccc([C@H](C)N(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c2cnn(C)c2)c1 58129530 HTZYKUBSAKRKJP-KRWDZBQOSA-N 464.953 5.464 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1c(Cl)cccc1Cl 59475340 MJHATGFJBATBIE-UHFFFAOYSA-N 471.369 5.678 0 40 JKAB CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)c2sc3ccccc3c2Cl)CC1 62587473 JEBMSSKARJGRIT-QMMLZNLJSA-N 488.097 5.271 0 40 JKAB COCc1nccc([C@@H]2CCCN(CC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)C2)n1 62592079 YVTBZOCCEALHLS-GOSISDBHSA-N 483.037 5.246 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3ccsc3c2=O)cc1 67689862 AQNZMYITTFJIKN-UHFFFAOYSA-N 489.981 5.038 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Cl)cc2)n(-c2cc(N3CCN(c4ccccc4)CC3)ncn2)n1 95481750 WGASLKRAKSQJPX-UHFFFAOYSA-N 484.913 5.328 0 40 JKAB Cc1cccc([C@@H]2CC(c3c(C)nc4ccccc4c3-c3ccccc3)=NN2C(=O)CCC(=O)O)c1 95946306 APSMBGHQHJAYNI-SANMLTNESA-N 477.564 6.061 0 40 JKAB CC1=NN(c2ccc(F)cc2)C(=O)[C@H]1[C@H](c1cccc(O)c1)c1c(C)nn(-c2ccc(F)cc2)c1O 101827110 SBHURWKTKQLEFS-NOZRDPDXSA-N 488.494 5.041 0 40 JKAB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102762910 QELXDQHSKNAKKE-TWJOJJKGSA-N 490.531 5.064 0 40 JKAB CCOc1ccc(CCC(=O)O)cc1-c1cc(-c2ccccc2OCC)n(CCc2ccccc2)n1 103298865 AMMQKTYXWBPKMI-UHFFFAOYSA-N 484.596 6.274 0 40 JKAB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](CC)C(=O)O)C2=O)cc1OC 110708555 OLYLREVYMHJZEN-FRQFVAACSA-N 479.664 5.887 0 40 JKAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](OC(=O)OCC(Cl)(Cl)Cl)CC[C@]3(C)[C@H]1CC2 118930564 YQFXSCDIUIHWDE-HGDYXINXSA-N 451.862 7.311 0 40 JKAB O=c1/c(=C/c2ccccc2Cl)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 139151596 NERJJSIRZHSIAA-LJJBLSSYSA-N 461.011 5.034 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)c1 214868820 ZEVGACBCOXNHSI-WPWMEQJKSA-N 465.574 6.964 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 222945271 XMVZDFFGJYWJDZ-OAHLLOKOSA-N 453.435 5.418 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)c1cccc(C(F)(F)F)c1 222963907 COGSZMIVBYDBCG-UHFFFAOYSA-N 480.895 5.363 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 222987485 NZBMRBPDRDXAIQ-MRXNPFEDSA-N 467.462 5.808 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 223129717 DHIYLGVDQKFGHC-QGZVFWFLSA-N 495.845 5.123 0 40 JKAB C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc2c(c1)CCC2 223196310 WNCUXLGWHAFUKN-JMQGSBJISA-N 491.056 6.094 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223273490 QJKQVEOYSDSIIA-RUZDIDTESA-N 483.439 6.069 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 223312959 XAUWYNQHLSRCLB-FQRUVTKNSA-N 497.466 6.091 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223617941 RKEKODOQDAONQF-JOCHJYFZSA-N 475.029 5.066 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C)c(Cl)c2)o1 223740265 FEEITEYZAAFHBC-DHIUTWEWSA-N 469.994 5.229 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cc(C)c(Cl)c(C)c1)[C@@H](C)C(=O)NC1CCCC1 223781548 KWHXBZJBCBSFFQ-FQEVSTJZSA-N 457.014 5.120 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Cl)cc1 223934535 CUJLYMMRBSDRTJ-MRXNPFEDSA-N 497.886 5.279 0 40 JKAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 224045133 WKJVWUXYYVRHCX-HNNXBMFYSA-N 456.951 5.341 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 224196234 AYCVOVIDCPHPGS-SANMLTNESA-N 479.020 5.194 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1 224285538 TZLXAYRRCUALRA-HSZRJFAPSA-N 459.055 5.688 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224291730 SUPVPMANKZWLED-SXOMAYOGSA-N 467.642 5.737 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224324240 UBJWYMMVOZKNOI-JOCHJYFZSA-N 481.851 6.056 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c1 224352506 UQTJSROIPKNJGB-IBGZPJMESA-N 495.516 6.033 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 224369326 UYDQDVAFATZZDT-RUZDIDTESA-N 484.974 5.327 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1ccc(C(C)(C)C)cc1 224527465 PMHACAGMVJLYSH-UHFFFAOYSA-N 498.019 6.885 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 224615282 CSPBBRZAFCULJW-INIZCTEOSA-N 453.435 5.418 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 224779576 CSTFANYLPAXIBT-HNNXBMFYSA-N 471.425 5.309 0 40 JKAB COc1ccc(C(=O)Nc2cc(C)ccc2C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224789122 BJNVFWCVIMXAQA-UHFFFAOYSA-N 472.994 5.038 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)c(OC)c1 224799957 RDGGOQLBJJPMJE-LOSJGSFVSA-N 491.016 5.720 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224866467 GWYQKBDLMWGAKX-NDEPHWFRSA-N 488.603 5.212 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 224974814 CWXIXWQVTCOALO-SFHVURJKSA-N 471.428 6.023 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225121470 LWMAKMMUIQXEBO-BJKOFHAPSA-N 456.630 5.849 0 40 JKAB COc1cc(OC)cc(C(=O)N2CCS/C2=C/c2csc(Nc3ccc(F)cc3)n2)c1 225253218 MZMGVGGIDZIRDA-RGVLZGJSSA-N 457.552 5.231 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC 225266306 OPGIVOFIOCTLEX-MOHJPFBDSA-N 484.508 5.499 0 40 JKAB S=C(NCCSCc1ccc(Cl)cc1Cl)Nc1ccc(OC2CCCC2)cc1 225342783 FOHUBDFIWFNJRC-UHFFFAOYSA-N 455.476 6.535 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 225397351 NOUDERHOHSAKOU-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 225488683 FXCGVIHVHBDAFX-AREMUKBSSA-N 499.001 5.717 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225613172 YXDYZJFLBKGZBE-YCRPNKLZSA-N 469.840 5.911 0 40 JKAB C[C@H]1C[C@@H](C)CN(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)C1 225730295 FZQMESDUKQLBID-OYRHEFFESA-N 465.707 5.870 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 225751207 YZFYAKXECFTEEA-MBSDFSHPSA-N 477.070 5.304 0 40 JKAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1 225766938 ADJJMSRQDJGSEE-NRFANRHFSA-N 472.629 7.074 0 40 JKAB CC1CCN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)CC1 225972367 LOIINFJKJDXEEJ-UHFFFAOYSA-N 477.600 5.530 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Br)cc4)N4Cc5ccccc5C[C@@H]4[C@@H]3C2=O)cc1 248096809 IHCCNYSQNVISOB-WSOYEBOPSA-N 487.397 5.045 0 40 JKAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2C(=O)CCn2cnc3ccccc32)n1 257243281 IGEPCYCOLVHADE-DEOSSOPVSA-N 489.023 5.357 0 40 JKAB O=C(O)CN(Cc1c(F)cccc1Cl)C(=O)CCn1c(C2CCCCC2)nc2ccccc21 257284810 PEKPKMMHURLLGK-UHFFFAOYSA-N 471.960 5.380 0 40 JKAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)C4(Cc5ccccc5)CCOCC4)C3)n2)c1 257306521 SUONVEZFPJQAJP-HHHXNRCGSA-N 468.641 5.726 0 40 JKAB CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc(OCCCC)cc2)C[C@@H]1Oc1ccccc1 257342988 ZQXGFXMNFKYGJG-XCZPVHLTSA-N 468.638 5.269 0 40 JKAB CCOc1cc(COc2c(Br)cc(CO)cc2OC)ccc1OCc1ccccc1 408538640 AXIMBTGHAKCUER-UHFFFAOYSA-N 473.363 5.507 0 40 JKAB O=C1CS[C@H](c2ccc(OCc3cccc(Cl)c3)c(Cl)c2)N1c1ccc(Cl)cc1 408556065 HLQCPYSNADAMDO-JOCHJYFZSA-N 464.801 7.004 0 40 JKAB COc1ccc(NC(=O)COc2ccc(CNc3cc(Cl)ccc3C)cc2Br)cc1 408558207 SGKOSOHBCXKLPD-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(C)C)cc3)ccc2C)c1 408602876 DBMKDMOLMHVJPS-UHFFFAOYSA-N 452.576 5.452 0 40 JKAB CCc1cccc(CC)c1N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408659793 PKSLOVNHJLJRCC-CSVUYUCVSA-N 476.403 5.909 0 40 JKAB CCN(c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 408704067 XEBNHZDXEOAABO-UHFFFAOYSA-N 494.560 5.895 0 40 JKAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)cc1 408927465 VOEVTNGQPULISJ-LJQANCHMSA-N 484.643 5.089 0 40 JKAB COc1cc([C@@H]2NC(SCc3cccc(C)c3)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408989031 JJWRAQXKMOGDHL-SANMLTNESA-N 471.626 6.158 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)N2 408996655 MALDDUJTSVUOKN-ZXRKZBAXSA-N 481.979 7.088 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccc(Br)cc1 409075891 VBLJYEDTKLRUMY-WOJGMQOQSA-N 496.810 6.136 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1 409150702 DCYYLLQTGLKCIP-BUVRLJJBSA-N 488.565 5.258 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)c1 409155723 MOJPFYURAUVEJX-UHFFFAOYSA-N 459.015 5.519 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c(OC(C)C)ccc4ccccc34)C2=O)cc1 409170988 YANDDNBMQRECMI-UCQKPKSFSA-N 460.555 5.610 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)cc1Cl 409177867 IGJTXIOSDCYACK-UUASQNMZSA-N 471.749 5.336 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc2ccccc2c1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409185329 XILYWSVYWNMJTP-UHFFFAOYSA-N 488.653 5.712 0 40 JKAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccccc1C(C)C 409338628 NEEOXYYJEVPHIT-UHFFFAOYSA-N 454.596 5.048 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)c1 409364268 WXBGUJRCKRQHST-HMAPJEAMSA-N 478.957 5.907 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(C)c(C)c3)cc2Br)c(C)c1 409370876 VDDSTZPLTIYVLU-UHFFFAOYSA-N 467.407 6.312 0 40 JKAB CC(C)COc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)n1 585263423 KCJSXQKEZUGNOX-UHFFFAOYSA-N 474.988 6.581 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(Cc3ccccc3F)CC2)C(=O)N1 643579009 NROZVJFWZJKNSA-VWLOTQADSA-N 466.641 5.744 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCCn3nc(C)cc3C)cc2Cc2cccc(c2)C1 2037949513 PNIKGJIVDBHPJK-UHFFFAOYSA-N 488.676 5.295 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)c3ccccc3n2)s1 672931 YSDLUNOZBTVBJJ-UHFFFAOYSA-N 461.612 5.953 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(CNc2ccc(C)cc2)n1-c1ccc(Cl)cc1 877953 LPCXGRDSPMNDAE-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)NC3CCCCC3)cc2c1 880563 XGMLMPSSHQQNJD-UHFFFAOYSA-N 451.542 5.110 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)c(C)c1 887052 SHVZJQNIKIBDGA-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 894985 XZWIVCXXNTUEBP-UHFFFAOYSA-N 487.625 5.507 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)Nc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 1246862 QPIXSFLFHCFDEL-SANMLTNESA-N 491.638 5.419 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327375 YNWYQTXNHNNKHC-UHFFFAOYSA-N 461.949 5.467 0 40 JKAB COc1cccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc3c(c2)CCC3)c1 1332241 YSXAJUHROGJCEO-MHZLTWQESA-N 496.542 5.140 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1Cl 1340587 NIJVEOIBOBVIKQ-IRXDYDNUSA-N 485.053 5.233 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccn2C)cc1C 1341484 DATOOKXCPPRAMI-AREMUKBSSA-N 463.647 5.469 0 40 JKAB Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cc2c(-c3ccccc3)nn(C)c2s1 1398223 TZGUAJRDHLMHHA-UHFFFAOYSA-N 480.018 5.726 0 40 JKAB CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 1562988 CCBHSPUYWZHDFX-UHFFFAOYSA-N 482.408 5.677 0 40 JKAB Cc1sc2ncn(Cc3ccc(C(C)(C)C)cc3)c(=O)c2c1-c1ccc(Br)cc1 1789799 DLSBHBQIZOFNMW-UHFFFAOYSA-N 467.432 6.542 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3ccc(COc4ccccc4)cc3)nc3ccccc23)cc1 1808626 JQPJDGCNTYDNKJ-UHFFFAOYSA-N 460.533 6.742 0 40 JKAB CCC(=O)N(CC[C@H](c1ccc(OC(C)C)cc1)c1ccccc1OC)Cc1ccc(Cl)cc1 1831495 XDSKZBAXJFNWOE-AREMUKBSSA-N 480.048 7.097 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(Cc1ccccc1)Cc1ccccc1 1930804 LTINDKOOVUCRQA-UHFFFAOYSA-N 484.621 6.233 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc2c1CC[C@H](C)C2 2083670 BKRAENCGDYRIII-KRWDZBQOSA-N 470.594 6.435 0 40 JKAB COC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)COc1ccc(Cl)cc1Cl 2105501 AFHFUSSVKBKFHU-UHFFFAOYSA-N 478.397 6.649 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(Br)cc1 2178065 OJQMBWGQAJUGAV-UHFFFAOYSA-N 498.427 5.861 0 40 JKAB Cc1ccc([C@H]2CC(=O)c3cnc(Nc4nc(-c5ccccc5)c5ccccc5n4)nc3C2)cc1 2238472 RCVLPXFZJUWIRD-OAQYLSRUSA-N 457.537 6.052 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 2240657 IQBYYSGMAOOFAK-DNQXCXABSA-N 477.351 5.806 0 40 JKAB C[C@]1(C2CCCCC2)Cc2ccccc2-c2nc(SCc3ccccc3)n(-c3ccccc3)c(=O)c21 2296786 JXTWOKYKEBSUKW-JGCGQSQUSA-N 492.688 7.586 0 40 JKAB CCOc1ccc(/N=c2\cc(-c3ccc(O)c(OCC)c3)cc(OCC)c3c(C)oc(C)c23)cc1 2345856 VCSOZQROIWZWCD-BGABXYSRSA-N 473.569 6.851 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)on2)c1 2350502 BEQFHUZOPRKJHG-FQEVSTJZSA-N 481.302 5.000 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4c(C)cc(C)cc4Cl)c23)cc1 2374176 ZTZVGNQCPNTSJU-UHFFFAOYSA-N 454.020 6.668 0 40 JKAB COc1ccc(-n2c(SCc3c(F)cccc3F)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2387677 AZNRUMDKBVGSGB-UHFFFAOYSA-N 465.569 6.811 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccco1 2453449 KVPMLPYSZOCWMM-UHFFFAOYSA-N 456.930 5.418 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 2648796 QJRITNPBRVXDKI-HXUWFJFHSA-N 460.599 5.360 0 40 JKAB Cc1c(Cl)cccc1N(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 2728266 RWZWOLKJZMDUJK-UHFFFAOYSA-N 490.817 5.539 0 40 JKAB C=Cc1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)c(C)c2-c2ccc(Cl)c(Cl)c2)cc1 2733365 QWSJKOUKNSNIFU-UHFFFAOYSA-N 488.245 8.830 0 40 JKAB CCc1c(-c2cccc(OC)c2)nn(Cc2ccc(Cl)cc2Cl)c1-c1cccc(OC)c1 2733542 KIDDYLCIBBSNGY-UHFFFAOYSA-N 467.396 7.152 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 2937377 KVAYGDOLACBHRM-HHHXNRCGSA-N 496.607 5.541 0 40 JKAB O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1ccc(Oc2ccccc2)cc1 2970225 VTWVMZIWGQRNFU-UHFFFAOYSA-N 459.571 6.050 0 40 JKAB CC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)nc1-c1ccccc1 3230597 GNQLWCFUQJLFEU-UHFFFAOYSA-N 495.557 5.205 0 40 JKAB O=C(O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc2c(c1)OCO2 3253859 GKGGYMAEJMIZKM-HXUWFJFHSA-N 477.822 5.624 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCc3csc(-c4ccccc4)n3)cc12 3269308 JPPNZVZTZGGBAU-UHFFFAOYSA-N 465.987 6.529 0 40 JKAB Cc1cc(O[C@@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)nc(SCc2ccccc2)n1 3287751 FINTZKDLZHEVSE-AREMUKBSSA-N 469.566 5.095 0 40 JKAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 3350098 AQHYLMCWEIAZJF-UHFFFAOYSA-N 453.007 6.270 0 40 JKAB CCCCc1ccc(NC(=O)CCc2nc3ccccc3n(-c3ccc(OC)cc3)c2=O)cc1 3368717 YZZLTUDKCGLBQS-UHFFFAOYSA-N 455.558 5.308 0 40 JKAB O=C(CSCC(=O)NC(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1 3446129 WBSXUJZVWJXXAR-UHFFFAOYSA-N 480.633 5.531 0 40 JKAB FC(F)(F)c1ccc(-c2noc(-c3cc(-c4ccc(Cl)cc4)nc4ccccc34)n2)cc1 3583595 BEBUCRFNFDFJPH-UHFFFAOYSA-N 451.835 7.291 0 40 JKAB CCCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 8214710 OXXNTXVXBWLYQE-PVHICTMWSA-N 456.711 7.961 0 40 JKAB in-man COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCCC3)cc1 8445643 MUXKMJSAQYITNM-UHFFFAOYSA-N 469.006 6.113 0 40 JKAB Cc1cccc(NC(=O)c2cccc(NC(=O)c3ccccc3I)c2)c1 8452560 UTHQVJHTJDAIFN-UHFFFAOYSA-N 456.283 5.104 0 40 JKAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N(Cc2c(F)cccc2Cl)c2ccccc23)c1 8595435 LQIJPUFKGBYXCV-VWLOTQADSA-N 466.965 5.576 0 40 JKAB aggregator COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1CSc1ccccn1 8691551 UTKZKGGRJXHSHT-SANMLTNESA-N 471.557 6.293 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CN1c1ccc(F)cc1 8759659 XNYXEQASELDCGR-GOSISDBHSA-N 463.940 5.818 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC(C)C)cc4)cc3n2)c(C)c1 8832220 QYVYWZPYYWQSIF-UHFFFAOYSA-N 471.605 5.923 0 40 JKAB COc1ccccc1C(=O)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 8923674 RZKGPYISZNBIDY-DEOSSOPVSA-N 456.325 5.009 0 40 JKAB COCCCn1c(S[C@H](C)c2nc(N)c3c(C)c(C)sc3n2)nnc1-c1ccccc1Cl 9118431 BYTXMVHUXWWLGK-CQSZACIVSA-N 489.070 5.692 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3NC23CCCCC3)cc1Cl 9189598 VKIUPLCZXXGOPW-IBGZPJMESA-N 453.999 5.266 0 40 JKAB biogenic Clc1cccc(Cl)c1CSc1nnc(-c2ccc(I)cc2)o1 9200533 QYIDJOSFHTXSTQ-UHFFFAOYSA-N 463.127 5.940 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1 9238040 ZOXXSJRYSRRFEI-YADHBBJMSA-N 492.004 5.313 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccccc2Cl)C[C@@H](c2ccccc2)N3)cc1 9281300 DCRADOGIAWAJEU-HPTWBWJOSA-N 485.975 5.738 0 40 JKAB Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN(C(=O)CCC(=O)O)[C@H](c2ccccc2)C1 9301877 BLOACAWQOLXPLL-VWLOTQADSA-N 497.982 6.406 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccc2c(c1)OCO2 9365979 NSIGPBLBIVAJFU-MRXNPFEDSA-N 484.647 5.134 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccc(C)cc3Br)cc2)cc1 9367503 JPWVUZGPZYRCAQ-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(Cl)c(Cl)c1 9409099 LPHIKWZZCPMSOJ-JOCHJYFZSA-N 460.361 5.449 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccccc1)c1c(ncn3nc(-c4ccccn4)nc13)O2 9449726 SZDJGPYLLGRLHN-QFIPXVFZSA-N 491.942 5.620 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc3c(c2)OCCCO3)n1-c1ccccc1 9470722 HDZITOLXXNKYBO-UHFFFAOYSA-N 473.554 5.079 0 40 JKAB CCN(CC)c1cc(C)nc(Nc2ccc(NS(=O)(=O)c3ccc4nc(C)sc4c3)cc2)n1 9572534 WDRPDIVCOVMLCZ-UHFFFAOYSA-N 482.635 5.094 0 40 JKAB CCCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccncc1 9579198 OYFVASAWYRBNCW-UHFFFAOYSA-N 489.445 5.519 0 40 JKAB Cc1c(NC(=O)[C@@H](C)Sc2nc3ccccc3n2C2CCCCC2)c(=O)n(-c2ccccc2)n1C 9593360 NXDYOSPVXGNYDI-LJQANCHMSA-N 489.645 5.459 0 40 JKAB O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 9713514 FGCIEPLYMNZCMR-UHFFFAOYSA-N 494.661 5.430 0 40 JKAB CC(=O)c1sc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)nc1-c1ccccc1 9714821 BLLGDXMSERPZBD-UHFFFAOYSA-N 491.594 5.374 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1c2ccccc2OC[C@H]1c1ccccc1 9865358 DTXANCAAHRFBKD-FQEVSTJZSA-N 463.946 5.649 0 40 JKAB Cc1ccc2nc(CSc3nnc(Cc4cccc5ccccc45)n3C3CCCCC3)cc(=O)n2c1 9962330 XMCUHCXAUSPIAB-UHFFFAOYSA-N 495.652 6.136 0 40 JKAB O=c1oc2ccccc2c(O)c1C(c1ccccc1C(F)(F)F)c1c(O)c2ccccc2oc1=O 9972760 JRRXLLDRMKGNPZ-UHFFFAOYSA-N 480.394 5.510 0 40 JKAB O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1cccc2c(Br)cccc12 10120077 HAFOSHOMPHPOKL-UHFFFAOYSA-N 457.327 6.587 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)CC45CC6CC(CC(C6)C4)C5)ccc3o2)cc(OC)c1OC 10120291 SATFMDWXUNBYCK-UHFFFAOYSA-N 476.573 6.066 0 40 JKAB CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)C(c1ccccc1)c1ccccc1 10245849 KELGULUMGCTHHN-UHFFFAOYSA-N 490.559 6.854 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NS(=O)(=O)c1ccccc1 10368058 GZPPCWMKQIAHNJ-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)cc1 12542313 JPGOCQUKRRETLO-QGZVFWFLSA-N 496.596 5.493 0 40 JKAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)CC1=O 12547096 JCXOBFMLVVSEOL-OALUTQOASA-N 487.566 6.201 0 40 JKAB C[C@@H](NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)c1cccc2ccccc12 12558546 BITPSUUHHAPOGA-QZTJIDSGSA-N 477.609 5.152 0 40 JKAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12603126 HUWAMOWFEBIAQR-UHFFFAOYSA-N 499.618 5.482 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)C1CCN(S(=O)(=O)c2ccccc2)CC1 12679313 WJHPJDZCPUGCMH-UHFFFAOYSA-N 477.611 5.003 0 40 JKAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 12793151 LJWSHUPAMHCMRT-UHFFFAOYSA-N 471.007 5.644 0 40 JKAB O=C(CN1CCC[C@H](c2nnc3n2CCCCC3)C1)Nc1ccccc1Sc1ccc(Cl)cc1 12794922 UZZZMUKHWLOTFF-IBGZPJMESA-N 496.080 5.627 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N(C)C12CC3CC(CC(C3)C1)C2 12844436 LGRJXEVZVPJOQP-KSKOPSKJSA-N 475.580 6.070 0 40 JKAB CCc1ccc(CCC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2C)cc1 12887914 AJCATROHQLJBRZ-UHFFFAOYSA-N 456.995 5.583 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)S(=O)(=O)c1ccccc1 13584955 MJVQGSNWZIFOFL-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB CCOc1cccc2c1O[C@H](c1ccc(OC)cc1)N1N=C(c3ccc(Br)cc3)C[C@@H]21 13777247 BXKPIIPQLXVSKD-WIOPSUGQSA-N 479.374 6.099 0 40 JKAB C[C@@H](c1ccccc1)N(CC[C@H](Cc1ccccc1)[C@@H]1CCOC(C)(C)C1)C(=O)c1ccco1 13814073 OGCVPMGFIMELPP-HUROMRQRSA-N 459.630 6.937 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 14013431 PKOHCZHGJLNLOH-DEOSSOPVSA-N 452.576 5.209 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)c1 14117257 AQTKPZAWTSKSBI-UHFFFAOYSA-N 485.824 5.702 0 40 JKAB COC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c1 14152784 VAYZNGMTAMGCDG-UHFFFAOYSA-N 481.883 5.333 0 40 JKAB CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(Cc1ccccc1)C2 14162673 PSICLYZKUKZFQB-UHFFFAOYSA-N 469.994 5.781 0 40 JKAB CC[C@@H](c1nnc(SCc2cc(Cl)c3c(c2)OCCCO3)n1Cc1ccccc1)N(C)C 14244631 BMZYGJDMEHOOKU-FQEVSTJZSA-N 473.042 5.446 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4ccc(Cl)cc4)cc3)nc2c1 14269106 OPWRQKKKTKYPTF-UHFFFAOYSA-N 463.990 6.076 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3O)nc2c1 14270196 MWIWOZZPTZRUTI-UHFFFAOYSA-N 451.935 5.543 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)c1 14270283 BQQASVULOAXTCI-UHFFFAOYSA-N 461.543 5.343 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1Cl 14279187 VJKHSPYXLZGFMS-UHFFFAOYSA-N 488.802 5.862 0 40 JKAB C[C@@H]1C[C@@H](N(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 14607246 BHBDWYPJWSZZNQ-SKCUWOTOSA-N 482.605 6.062 0 40 JKAB CC(=O)N[C@H](CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccccc1 14907669 PGPOBSJCJBOYRT-JOCHJYFZSA-N 469.463 5.164 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)c1ccc(-c2ccccc2)cc1 15229768 YMYHKPMDDHMHPE-UHFFFAOYSA-N 471.365 6.597 0 40 JKAB CCc1nc2sc3c(c2c2c1CCCC2)N=C(c1ccccc1)c1cc(Cl)ccc1NC3=O 16161206 PLPSHOHJTRJDSN-UHFFFAOYSA-N 472.013 7.126 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(-c4nc5cc(C(C)C)ccc5o4)c3)o2)cc1Cl 16346780 PTOXCTCJIDFDPQ-SDNWHVSQSA-N 496.994 8.492 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccc(-c2ccc(Br)cc2)o1 16429523 XZUAUZZTNAQBRN-UHFFFAOYSA-N 492.807 6.099 0 40 JKAB C[C@H](NCc1cc(Cl)cc(Cl)c1OCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 16576136 QMOCOBNTALFMEO-BTVKBFDZSA-N 478.891 7.920 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4cc(Cl)cc(Cl)c4OC)c3)nc2c1 16610762 QEQHFWNZLNNPOJ-CQSZACIVSA-N 469.368 7.576 0 40 JKAB CCOc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c(C)o1 16841371 QRCICTRGNBCTBP-SFHVURJKSA-N 477.586 5.230 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3cccc(Cl)c3)c3ccccc32)cc1Cl 17120744 ARTIKRVOMUAMBK-UHFFFAOYSA-N 487.408 5.869 0 40 JKAB CCCCn1nc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c2cc3ccccc3nc21 17251157 IXNLULHYSLBQNZ-UHFFFAOYSA-N 476.577 5.833 0 40 JKAB CSc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 18178138 BTIOOIGGHNJAGI-VSKRKVRLSA-N 450.947 5.113 0 40 JKAB CCn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nnc1-c1cc(Cl)ccc1OC 19929381 YFAZIISYYDCBFS-UHFFFAOYSA-N 479.005 6.084 0 40 JKAB CN(C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1)C(c1ccccc1)c1ccccc1 21449666 RFVXTGDGQKCTPW-UHFFFAOYSA-N 495.608 5.322 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4Br)c3)oc2cc1C 21578931 BQOMXRDCOIFGDX-UHFFFAOYSA-N 494.414 6.309 0 40 JKAB CN(C(=O)CSc1ccccc1C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1)C1CCCCC1 22009443 NABANUMRMIHHEX-OAQYLSRUSA-N 493.673 5.061 0 40 JKAB CCOc1cc(CNCc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22073653 DHSOLJPQBXMTKR-UHFFFAOYSA-N 450.793 6.914 0 40 JKAB CCOc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1 22076704 CFRRWVXRLYFDPG-UHFFFAOYSA-N 474.826 6.678 0 40 JKAB Fc1ccccc1COc1ccc2ccccc2c1CNn1c(-c2ccccc2)n[nH]c1=S 22110247 GWDKFYXKENDWCE-UHFFFAOYSA-N 456.546 6.223 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(Cl)cc2C)cc1 22277540 OVULLYCKXCFVAV-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB CCc1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 22277778 BWYWBOMPTWRERO-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430225 VKUDALSIZPLSCQ-RUZDIDTESA-N 450.604 5.075 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22430584 SLTLEWUKIJGLDB-QFIPXVFZSA-N 480.630 5.083 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 22526681 HKXVPXVGOJFZJW-UHFFFAOYSA-N 454.617 5.777 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 22532847 VJXNTQFYSZPUTK-UHFFFAOYSA-N 452.004 6.306 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2s1 22741509 VQJVVSAJKDUAHI-UHFFFAOYSA-N 484.375 6.310 0 40 JKAB CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NCc2cc(=O)n3nc(CC)sc3n2)cc1 23078654 PBNXEFUARUNCJS-UHFFFAOYSA-N 490.507 5.535 0 40 JKAB O=C(c1ccc(Cl)nc1)N(C[C@@H]1CCCO1)c1nc(-c2cccc(C(F)(F)F)c2)cs1 26131663 WNFKDYWEDKWURH-INIZCTEOSA-N 467.900 5.703 0 40 JKAB CC(C)(C)c1ccc(-c2nc3s/c(=C/c4ccc(-c5cccc(Cl)c5Cl)o4)c(=O)n3n2)cc1 27024239 YFQRQUMISDCFCI-DEDYPNTBSA-N 496.419 6.230 0 40 JKAB CCc1ccc(-c2c3c4n(c(-c5ccc(Cl)cc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1 27299756 RGPIYZGOADMSBH-UHFFFAOYSA-N 494.038 7.879 0 40 JKAB Cc1c(Cl)cccc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccc(Cl)c(Cl)c1 27525609 PNXNSYSCYSYECO-UHFFFAOYSA-N 478.811 6.512 0 40 JKAB COc1cccc(C(=O)N(Cc2ccc(-c3cc(Cl)ccc3Cl)o2)[C@@H]2CCS(=O)(=O)C2)c1 27664060 AQGVTYPLFCHIER-QGZVFWFLSA-N 494.396 5.092 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)c(C)c1 28114359 OWWRCAYXNABXRL-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)nn1C)C2 31814626 REHXYUIYYZVVKP-UHFFFAOYSA-N 466.950 5.038 0 40 JKAB COc1ccc([C@@H]2[C@H](C(=O)Nc3cc4c(cc3Cl)OCO4)CCC(=O)N2c2ccc(C)cc2)cc1 32496409 NQKMOWYFNGBHFS-FQRUVTKNSA-N 492.959 5.509 0 40 JKAB O=S1(=O)C[C@H]2N=C(SCc3ccccc3Cl)N(c3cc(C(F)(F)F)ccc3Cl)[C@H]2C1 32640460 BEXRWGUICAPVNX-WBVHZDCISA-N 495.375 5.287 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1cc(C)cc(C)c1 32957688 JOBHUFHTJVDHGS-DEOSSOPVSA-N 486.641 5.516 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(C)c4)sc3c2)cc1 33000464 FJGFOEIABPYEFV-UHFFFAOYSA-N 463.584 5.596 0 40 JKAB CCN(CC)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3ccc(C)cc3)nc2c1 33077908 NTYSCXCHRCWSRC-UHFFFAOYSA-N 475.589 5.608 0 40 JKAB COc1ccc(Br)cc1/C=C1/CCn2c1nc1scc(-c3ccccc3)c1c2=O 33480608 QHOPXQIBKCNXAG-PTNGSMBKSA-N 465.372 5.840 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(Cl)c1OCc1cccc(C)c1 33776543 FQSSYLXJIQQLBV-RGVLZGJSSA-N 494.931 5.721 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(C3CC3)nc3onc(-c4ccc(OC)cc4)c23)sc(C)c1C 36618911 RWMNRKUZPJKKOF-UHFFFAOYSA-N 477.542 5.493 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4ccn(Cc5ccc(F)cc5)n4)c23)cc1 36619399 HQTHQMFUOKYBQW-UHFFFAOYSA-N 483.503 5.412 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 38454009 MDZKJHQSJHYOHJ-YUOZJKDKSA-N 472.710 6.204 0 40 JKAB COc1ccccc1OCCCOc1c(Cl)cc(Cl)cc1/C=C1/N=C(c2ccco2)OC1=O 41078059 NQJGYLFHWGGZAG-QGOAFFKASA-N 488.323 5.787 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(CN4CCCCC4)cc3)ccc2C)c1 44874254 YOHBHMPJNCSXFZ-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 44904850 YUOZBKSKZYCCKT-LJQANCHMSA-N 456.995 5.030 0 40 JKAB COc1ccc(-c2noc(CCC(=O)N(C)Cc3cn(-c4ccccc4)nc3-c3ccccc3)n2)cc1 45727883 YAIXUBKRCUPZSB-UHFFFAOYSA-N 493.567 5.189 0 40 JKAB CC(C)[C@@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1 50704576 VHHVPDKNKPNKHY-DGPALRBDSA-N 491.651 6.035 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc1 57312937 OOHLEOBGDNFTKM-SDNWHVSQSA-N 455.023 6.858 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)ccc3Cl)oc2c1 57313730 RQICJTZTYNKILJ-UHFFFAOYSA-N 477.004 7.550 0 40 JKAB COc1c(Cl)cc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1Cl 57317288 LEPCEYCTRPBUCJ-UHFFFAOYSA-N 471.665 5.174 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1cccnc1Oc1cccc(F)c1 58819856 AVAWECMZRJYJFZ-UHFFFAOYSA-N 455.848 5.699 0 40 JKAB COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(Sc3ccccn3)c(Cl)c2)cc1 62637694 XOMLPSJYSZFBKD-UHFFFAOYSA-N 484.006 5.206 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)ccc1C 67216981 XNJNAENWOQQFRP-UHFFFAOYSA-N 463.628 5.666 0 40 JKAB O=C(CN(CC(=O)Nc1cccc2ccccc12)Cc1ccco1)Nc1cccc2ccccc12 89873244 DHXGCPQJDOBFHE-UHFFFAOYSA-N 463.537 5.665 0 40 JKAB COC(=O)C[C@H](c1ccc(OC)c2ccccc12)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96116351 JNOXWRXGIWZDCM-HSZRJFAPSA-N 496.515 5.728 0 40 JKAB biogenic C[C@H]1CCc2c(c3ccccc3n2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1 96300011 PNGVAHJMTIGBKL-DEOSSOPVSA-N 477.652 5.814 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1c(Cl)cccc1Cl 98086514 MWNVWOJVXGPXKM-UUYOSTAYSA-N 488.367 6.948 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3N=C3C[C@@H](c4ccccc4)CC(O)=C32)cc(OC)c1OC 100425657 UUFWFJSCXOWSTJ-CLYVBNDRSA-N 456.542 6.341 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(O)=C2[C@H]1c1ccc(C)cc1 100426715 ZRKASKGUZGYJLZ-RBTNQOKQSA-N 456.973 7.218 0 40 JKAB COc1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@H]3c2cccc(Cl)c2Cl)cc1 101461772 KOPDQTWRCFBCAO-JOCHJYFZSA-N 451.313 5.260 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1Cc1ccc(F)cc1 106689766 GCTOINKEADLWTD-CFRMEGHHSA-N 460.505 6.204 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)c1C 107540121 MFWYKTJVXOAQOE-GOSISDBHSA-N 472.994 5.014 0 40 JKAB O=C1S/C(=C/c2ccc(Br)cc2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 215177253 ONQNLWUFBDMVEL-FZSIALSZSA-N 452.713 5.068 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 222587902 SYZZTAMUSNEBJB-VWLOTQADSA-N 499.051 5.738 0 40 JKAB O=C(NCc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 222861574 DHGWQPIKELKCNV-LJQANCHMSA-N 491.440 5.005 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1C1CCCCC1 223116015 XVNSSZFWOMORPL-PKTZIBPZSA-N 472.441 6.954 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl 223224277 LHWDECMZRYFKBV-VWLOTQADSA-N 466.984 5.106 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F 223251814 YCKAEMBSIFTHHN-SJORKVTESA-N 495.458 5.153 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 223364865 XEMLLRTUVGQCEN-VXKWHMMOSA-N 479.945 5.459 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223425640 PDLUWVLDNMQKPF-SSEXGKCCSA-N 497.038 6.359 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 223540988 CXVIYJXFFKXJEW-HXUWFJFHSA-N 485.839 5.748 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc(Oc2ccccc2)cc1 223693792 GSECGDLBIPMLSX-UHFFFAOYSA-N 472.566 5.135 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223752691 APRXFIRIXBGDSK-RNWIMVQKSA-N 488.647 5.876 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 223759289 WKSBFRPYUXCNDW-IBVKSMDESA-N 497.010 5.413 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223843542 KCFKWJNRZNLCJG-QFIPXVFZSA-N 499.866 6.058 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1C1CCCCC1 223892943 TZPXVIXSTBWKIA-SVBPBHIXSA-N 473.690 6.248 0 40 JKAB Cc1nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)c(Cl)cc1Br 223981050 ZHQKDWJOHQEMBR-UHFFFAOYSA-N 456.812 5.743 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 224111576 KFOYIMCTUNKBLZ-SANMLTNESA-N 460.643 5.253 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 224316800 AGFCSQJJRSVRGA-DQEYMECFSA-N 494.447 7.442 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1cccc(C)c1 224327308 PZCZUGNKGZKQLL-MHZLTWQESA-N 492.660 5.534 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 224457438 RSUBNGSGGUKBHB-RUZDIDTESA-N 481.011 5.576 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccc(C)cc1 224468236 CBGLIYKTGZEQSZ-UHFFFAOYSA-N 463.883 6.897 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224477800 CBYFSIYVAQPQLV-GOSISDBHSA-N 492.230 5.623 0 40 JKAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 224540951 VHVLSVJKGWNCNM-UHFFFAOYSA-N 467.034 5.395 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)cc2)cc1COc1ccc(-c2ccccc2)cc1 224552413 MORAIVPBXQJHMS-UHFFFAOYSA-N 481.592 6.312 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1cccc(OC)c1 224589440 DKTHFZQIDOAIAY-UHFFFAOYSA-N 469.537 6.718 0 40 JKAB CC(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1 224627859 KFPQDYQJIQHCRT-FTJBHMTQSA-N 454.599 6.433 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 224644100 AIBRSJHGDTWVLT-KRWDZBQOSA-N 479.473 5.703 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COCc1ccccc1 224750447 YLSVQPNNGDJXRF-UHFFFAOYSA-N 465.593 6.645 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 224903041 PHUJCBZVVOJUQM-INIZCTEOSA-N 465.396 5.541 0 40 JKAB Cc1cccc(CSCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 225002053 ACXJMCBVNWDPRV-QFIPXVFZSA-N 452.664 5.137 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 225064995 RWVOIFHQIJONRU-SANMLTNESA-N 466.691 5.793 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225248964 IKKNQWHFOHTLDZ-GDLZYMKVSA-N 468.641 5.627 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 225351000 ZJBPWLIHHIKAGG-IZZNHLLZSA-N 472.589 5.976 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 225354339 VEJNFIARXFQNJN-AREMUKBSSA-N 466.691 5.776 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 225364120 AJLQQZGAZBHIEF-JOCHJYFZSA-N 463.043 5.164 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225423933 MBIAHDJXQOJURW-QZTJIDSGSA-N 481.489 5.601 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)ccc2C)cc1 225528309 MIEPCWMLNREBIL-UHFFFAOYSA-N 499.017 5.528 0 40 JKAB COc1ccc(Cn2c(SCc3ccc(F)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 225544036 HOXKKQQIDRIWHP-UHFFFAOYSA-N 471.557 5.880 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 225747733 CGEQDWBSRQFMHT-JPYJTQIMSA-N 493.475 6.218 0 40 JKAB O=c1sc2cc(S(=O)(=O)NCCSC3CCCCC3)ccc2n1Cc1ccccc1Cl 225799712 NJTBSERNHYJSOB-UHFFFAOYSA-N 497.107 5.109 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225965817 CKYUOMJWJGTYGZ-FGZHOGPDSA-N 480.726 5.259 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)c1ccccc1 245242021 WXPROVOMHYNFTO-WAIZOIRXSA-N 498.663 7.400 0 40 JKAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)C3(Cc4ccccc4)CCOCC3)CC2)n1 257300248 RTPVENPNWYMTMT-UHFFFAOYSA-N 471.601 5.323 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 257324484 WOVXWFTWTKVBGG-HJNYFJLDSA-N 490.957 6.136 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(-c4ccc(F)cc4Br)o3)N21 260769348 LQRRRUOEDFSSKU-OREJSRFESA-N 472.383 6.223 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2cccc(Cl)c2)cc1 260939004 QBRITLVGFFFUBC-OAQYLSRUSA-N 485.049 5.646 0 40 JKAB COc1c(Br)cc(Br)cc1[C@@H]1SCC(=O)N1c1ccc(Cl)cc1 408559140 XPXGDJHLFOSQGD-INIZCTEOSA-N 477.605 5.652 0 40 JKAB Cc1ccc2nsnc2c1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 408573894 QBEYRVMACJFWDS-DHZHZOJOSA-N 454.964 5.440 0 40 JKAB Cc1cccc(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(Cl)c3C)cc3cc(Cl)ccc32)c1 408583076 YPWWUFGKUJUZBF-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)Nc1ccc(Cl)cc1 408635868 IRENBTBAXAMSEL-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB Cc1cc(C)cc(N2C[C@H](C(=O)Nc3cccc(C(=O)Nc4ccc(C)cc4C)c3)CC2=O)c1 408641724 MHYOZCXISSPIQV-JOCHJYFZSA-N 455.558 5.164 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Br)cc2F)cc1 408677158 QIFNCAHFYQRPKN-UHFFFAOYSA-N 467.294 5.338 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccc(Cl)cc5)cc4)cc3)C(=O)[C@H]2C1 408679032 FZTBTLBJAWVMBG-DQEYMECFSA-N 486.955 6.230 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccccc2)nc1-c1ccc(Br)cc1 408699171 RSQRERRCNFTJSH-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB CCN(c1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1)S(=O)(=O)c1ccc(SC)cc1 408701279 VJRBMRLRPVAMNM-UHFFFAOYSA-N 468.644 5.801 0 40 JKAB O=C(Nc1cccc(Br)c1)[C@@H]1[C@@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)O 408721397 GSJIRFHZTWFMDW-UEQSERJNSA-N 476.370 5.842 0 40 JKAB CCOc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2sc3ccccc3c2Cl)cc1 408841269 FCMIBWCDHIAMMH-UHFFFAOYSA-N 490.968 5.854 0 40 JKAB CCOc1cc(Cl)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC 408930012 QVOKLDMLIVLWJP-KEBDBYFISA-N 474.966 5.039 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccccc3C(=O)c3ccccc3)c2)o1 409172959 JUGMVEULYNKKRD-UHFFFAOYSA-N 487.895 5.439 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(Br)cc2)nc1-c1ccc(F)cc1 409198625 CIVRZOBAGNTGNW-UHFFFAOYSA-N 475.383 6.266 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccccc1 409228695 CQTKCQSRWBZJFC-INIZCTEOSA-N 477.413 5.604 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)o2)cc1 409231220 IONPCBXELKXVRU-XDHOZWIPSA-N 484.986 6.068 0 40 JKAB CN(C)c1ccc(NC(=S)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 409335201 OUSSOIKHCQBVOH-UHFFFAOYSA-N 475.621 6.839 0 40 JKAB O=C(CN1CCC[C@@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1ccccc1C(F)(F)F 585266037 DUADGBHESVCZBI-CQSZACIVSA-N 462.493 5.264 0 40 JKAB O=C(O)c1cnc(N2CCC[C@H]2c2ccc(Br)cc2)nc1CCc1ccccc1Cl 585266115 LLCCUUDUICJHQO-NRFANRHFSA-N 486.797 5.717 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)cc1 643570885 WAFGNUFSGRVDBB-UHFFFAOYSA-N 460.662 5.735 0 40 JKAB O=C(COc1ccccc1)N1CCCCCCCNCc2cc(-c3cncc4ccccc34)ccc21 643576318 UPJJCJQSSTWAOO-UHFFFAOYSA-N 479.624 6.368 0 40 JKAB Cc1cnc(C(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2Cc2ccccc2)cn1 643582239 XKFMYMYDMQGGNZ-VWLOTQADSA-N 464.569 5.043 0 40 JKAB CN1CCCCCCN(C(=O)CCC2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582304 RFGZIVIXORKQSB-RSXGOPAZSA-N 454.655 5.822 0 40 JKAB COc1cccc(-c2cc(-c3cc(C)cc(C)c3OCC(=O)O)nn2CCc2ccccc2)c1OC 2037873246 FQYCCZIPLCIVRE-UHFFFAOYSA-N 486.568 5.557 0 40 JKAB Cc1ccc(N2C(=O)c3cc(I)ccc3N[C@H]2c2ccc3c(c2)OCO3)cc1 668506 TZXNQXSDUGZCDO-OAQYLSRUSA-N 484.293 5.099 0 40 JKAB Cc1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C 669342 WQSSXPBMXQEVKF-UHFFFAOYSA-N 474.973 5.667 0 40 JKAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1)Nc1ccc(Cl)cc1 786798 UMWUWGOLEIPEHC-UHFFFAOYSA-N 467.957 5.403 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 848470 QANLHNFLLLWZGR-UHFFFAOYSA-N 495.244 5.703 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3ccc(F)cc3)cc2c1 874547 TWHFEJXNJNDMHR-UHFFFAOYSA-N 451.523 5.058 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)cc2)cc1 888267 JOIMIJGGLPOJIY-UHFFFAOYSA-N 458.587 5.296 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 903475 YOBLVRZTWBESTM-UHFFFAOYSA-N 484.931 5.588 0 40 JKAB COc1ccc(C(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2-c2ccc(C)cc2)cc1 908334 MSIVQLINLTWAOQ-UHFFFAOYSA-N 491.642 5.258 0 40 JKAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1S[C@H](C)C(=O)Nc1c(C)cccc1C 917300 BRHHXCCKCZEATC-QGZVFWFLSA-N 458.031 5.608 0 40 JKAB COc1ccccc1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 937791 BPRHORMJJAYUBL-CQSZACIVSA-N 492.881 6.026 0 40 JKAB Cc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2F)cc1 1332200 OFGSFAPTENFYHE-DEOSSOPVSA-N 458.468 5.090 0 40 JKAB COc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)c(OC)c1 1377274 CBTVXZRRWYYIBK-ZDUSSCGKSA-N 469.632 5.442 0 40 JKAB O=C(O)c1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)o2)nc2ccc(Br)cc12 1424716 YREGSLIREKELES-UHFFFAOYSA-N 462.221 6.641 0 40 JKAB O=C(Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2)Nc1cccc2ccccc12 1443163 BOSGKIBVMUIOBR-UHFFFAOYSA-N 458.901 6.139 0 40 JKAB Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1Sc1ccc(Cl)cc1 1447499 CFSQLHDWOAKOPX-UHFFFAOYSA-N 469.788 6.326 0 40 JKAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1 1454684 YHRSWUOFKZBVDI-XMMPIXPASA-N 451.530 5.271 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3)Nc1ccccc1Cl 2193795 NLYHCBRKBXORBG-UHFFFAOYSA-N 466.031 6.621 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2cccc(Cl)c2)cc1 2214357 SFYSMKBEQJMRFN-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Nc1nc(-c2ccc(OCc3ccccc3Cl)cc2O)c(-c2ccccc2)c(C(F)(F)F)n1 2237264 IJIZBPQTSDBERC-UHFFFAOYSA-N 471.866 6.350 0 40 JKAB biogenic O=C(c1cccc(Br)c1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 2240142 QPHJAOLFLNBNAS-UHFFFAOYSA-N 450.279 6.911 0 40 JKAB Cc1ccc2c(CSc3nnc(Cc4cccs4)n3C3CCCCC3)cc(=O)oc2c1 2635455 PMUUTAUUZPMJJI-UHFFFAOYSA-N 451.617 6.143 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl 2638671 ISLWUSPUXVAINZ-HHHXNRCGSA-N 480.995 5.813 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c1C 2662046 WTNKCTZORYJOPM-UHFFFAOYSA-N 480.615 5.152 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccccc3)nc1SCC(=O)Nc1ccc(C(=O)O)cc1)O2 2687996 KLWFHABIFZDDIZ-UHFFFAOYSA-N 483.549 5.578 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1cccc(C)c1 2715938 OZNLMIUWGDKXPQ-UHFFFAOYSA-N 485.565 5.570 0 40 JKAB Fc1cccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)c1 2733423 AKZLRRUQGVIJIQ-UHFFFAOYSA-N 472.155 6.870 0 40 JKAB CCCOC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)c1ccc(OC)cc1 2762964 DZJKTHSDCXURAZ-UHFFFAOYSA-N 474.376 6.005 0 40 JKAB COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc(Cl)c(C)c5)cc4)nc3c2c1C 2804829 XWARSAGDQWFCLU-UHFFFAOYSA-N 478.961 5.642 0 40 JKAB COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccccc1Cl 2889677 TVTDXWMJEMNHAC-UHFFFAOYSA-N 450.741 5.870 0 40 JKAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(Cl)cc1 2890292 MLMPJGYIKGOYMP-OAQYLSRUSA-N 459.373 5.377 0 40 JKAB CC(C)(C)ONC=C(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 3105964 AWQOBLVEAZEQMM-UHFFFAOYSA-N 491.202 6.081 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc12 3305305 GNOFCXWWFYPKCZ-UHFFFAOYSA-N 479.049 5.502 0 40 JKAB O=C(COC(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1Sc1ccc(Cl)cc1 3337929 XQNODGFTBHHIJX-UHFFFAOYSA-N 466.773 6.594 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)NCCc1ccc(F)cc1 3353555 ORMJAGWLGQGJOH-UHFFFAOYSA-N 484.959 5.317 0 40 JKAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(COc2ccccc2)cc1 3356501 MRDIFBKFESRXAF-UHFFFAOYSA-N 450.538 5.490 0 40 JKAB Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c2c3c(sc2n1)CCC3 3418760 LTYZNMCCOLERMS-UHFFFAOYSA-N 454.552 5.172 0 40 JKAB CCCCCCn1nc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCS3)c2ccccc2c1=O 3420500 MDZXKTCWBFARCG-UHFFFAOYSA-N 499.658 5.506 0 40 JKAB COc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1 3654345 ZCGZOXHMBPHYSZ-UHFFFAOYSA-N 497.594 5.132 0 40 JKAB CCc1ccc(O[C@@H](C)C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1 3655631 WKBAPYQFUJCMFB-INIZCTEOSA-N 492.369 6.395 0 40 JKAB CC1=C(C(=O)OC2CCCCC2)[C@H](c2cc(Cl)ccc2OC(F)F)n2c(nc3ccccc32)N1 4787215 QTWUDRVIBHIXIR-QFIPXVFZSA-N 487.934 6.456 0 40 JKAB COc1ccc(-c2c(Cl)nc(N[C@@H](C)c3ccccc3)c(=O)n2-c2ccccc2)cc1OC 8453524 KITVBOGYKQGLIN-KRWDZBQOSA-N 461.949 5.743 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2)CC1=O 8606487 CMEYVQKMODKTKE-NRFANRHFSA-N 455.558 5.425 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(Cl)cccc23)cc1 8722013 HQUPAJLXEJIFRU-INIZCTEOSA-N 464.348 6.945 0 40 JKAB COCCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)nc2ccccc21 8725515 CWQWDNDXVGFIHR-QHCPKHFHSA-N 474.586 5.054 0 40 JKAB COc1ccc(C(=O)c2sc(Nc3cccc(C)c3)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1 8756898 PZYGLKNOABFHKW-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Br)cc2)o1)C(=O)Nc1ccccc1-c1ccccc1 8758838 AVIYGOMYMGMWOO-OAHLLOKOSA-N 480.387 6.285 0 40 JKAB Cc1cc(C)c2nc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)sc2c1 8831121 CJYWQKDEQGSWMH-UHFFFAOYSA-N 466.440 6.561 0 40 JKAB Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 8831172 NAACLEFPGHWBLF-UHFFFAOYSA-N 463.562 6.597 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1F)c1ccc(-c2cccc(Cl)c2)o1 8831304 BSJXYWYXFPJIJD-UHFFFAOYSA-N 453.720 5.628 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)c(Cl)c1 8831517 VDCLWUNKWJXXGI-UHFFFAOYSA-N 462.958 5.857 0 40 JKAB CCOc1ccccc1C(c1c(C)nn(-c2ccccc2)c1O)c1c(C)nn(-c2ccccc2)c1O 8846306 IMUKAMBADMCALY-UHFFFAOYSA-N 480.568 5.665 0 40 JKAB Cc1ccc(OCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)c(C)c1 8871266 LJSCGYOGKFYGPN-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5oc(C)c(C(=O)OC(C)C)c5c4)ccc1c23 8871874 UABYNIGFOZOWFU-UHFFFAOYSA-N 492.553 5.241 0 40 JKAB CC(C)c1ccc(NC(=O)Nc2cnn(-c3c(Cl)cc(Cl)cc3Cl)c2-c2ccccc2)cc1 8925864 MDZXKCNDCORGFO-UHFFFAOYSA-N 499.829 8.267 0 40 JKAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC2CCCCC2)cc1 9057119 PARCDQJFFWSMET-RWEWTDSWSA-N 455.352 5.499 0 40 JKAB O=C(CSc1nnc(-c2cccc(Br)c2)n1C1CCCCC1)Nc1ccc(F)cc1 9143801 ZGMUGULACFGXRU-UHFFFAOYSA-N 489.414 6.083 0 40 JKAB CC(C)C1CCC(C(=O)N[C@@H](C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)C(C)C)CC1 9195311 KEVANLSHSGZVHV-OZTQUORISA-N 471.041 6.674 0 40 JKAB Cc1ccc(-n2cnnc2SCC(=O)N[C@H](c2ccccc2)c2cccs2)cc1Cl 9207739 TTWUXEPHUPFZKM-OAQYLSRUSA-N 455.008 5.289 0 40 JKAB CCC(=O)N(CC[C@]1(c2ccccc2OC)CCO[C@@H](C(C)C)C1)Cc1ccc2c(c1)OCO2 9236631 OOAZQSPTORZMJI-IAPPQJPRSA-N 467.606 5.326 0 40 JKAB biogenic COc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238106 RSFMNIJRRFRJAY-LEWJYISDSA-N 477.977 5.005 0 40 JKAB CC(C)c1ccc(-c2noc(CSc3nnc(CN4CCCC4)n3Cc3ccccc3)n2)cc1 9349414 NWDMVQGVFJEYND-UHFFFAOYSA-N 474.634 5.388 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)C3CCC(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)CC3)cc2)cc1 9371450 QNGZCVKHJVJROG-GIDLBMTESA-N 470.569 5.092 0 40 JKAB CCc1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)c2c1 9430864 CLQKDMXGYHEYSR-SFHVURJKSA-N 466.603 5.026 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)n1 9431838 SSEJDHVPPBQBAL-UHFFFAOYSA-N 451.935 5.862 0 40 JKAB C[C@@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)c1cccc2ccccc12 9448212 ZRFYIJZDGMAWNR-HZPDHXFCSA-N 451.523 5.471 0 40 JKAB C[C@H](NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)c1ccc(Br)cc1 9633682 DEYBSQZOQBPRRB-MIGBEJBISA-N 498.508 5.172 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2[C@@H](C)N2CCCCC2)cc1 9669733 CUXHSQLACHIBNN-GOSISDBHSA-N 483.613 5.001 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2c(oc3ccccc32)c1=O 9751369 MSPJPIKZLJEULD-UHFFFAOYSA-N 457.502 5.198 0 40 JKAB O=c1sc2ccccc2c(O)c1C(c1ccc2c(c1)OCO2)c1c(O)c2ccccc2sc1=O 9831803 ZEQCFZCNFPWKGI-UHFFFAOYSA-N 488.542 5.157 0 40 JKAB CCOC(=O)c1c([C@H]2c3ccccc3C(=O)N2CCCOC(C)C)c2cc(Cl)ccc2n1C 9849705 NCDXZPRIRSPLIO-HSZRJFAPSA-N 468.981 5.369 0 40 JKAB O=C(c1ccccc1OCc1ccc(F)cc1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 9882265 QKJLANOQSCYBJL-UHFFFAOYSA-N 477.923 5.913 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(Nc4ccc(F)cc4)s3)cs2)cc1 9910464 YJXIPQULJSXWDF-UHFFFAOYSA-N 471.608 5.659 0 40 JKAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccs2)cc1 9933993 BXJJRCHGJJELED-HSZRJFAPSA-N 477.586 5.212 0 40 JKAB CCCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1 11870964 CBAAYCKOQKVBAS-LJQANCHMSA-N 473.598 5.525 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2C)cc1 12565530 SHIQURSXTHQGKB-UHFFFAOYSA-N 488.993 5.256 0 40 JKAB CN(C(=S)NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)c1ccc(O)cc1 12623420 FZESLOSPFCXCMV-UHFFFAOYSA-N 492.398 5.521 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)c2cc3cc(Cl)ccc3o2)n1Cc1ccccc1)N(C)C 12749839 KGEJEQOVSQLMOP-IBGZPJMESA-N 469.010 5.714 0 40 JKAB CCOC(=O)c1cc(Cl)c(OCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)c(Cl)c1 12981768 KAAQPPCJBCPYDL-NRFANRHFSA-N 486.351 5.716 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc(Cl)ccc2OC)cc1 13026599 NBBFMFNIPUGDQG-DEOSSOPVSA-N 482.964 5.397 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3cc(=O)n4ccsc4n3)n2C2CCCC2)cc1 13114661 GGGBZJXXMYNGMF-UHFFFAOYSA-N 465.648 5.719 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2Cl)c1 13497749 SOQUJUBTNBHXOR-RUZDIDTESA-N 483.033 5.786 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500756 GGBYISCKZMEKBD-RUZDIDTESA-N 486.664 5.473 0 40 JKAB Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)CN4CCCCC4)sc3C)ccc21 13564960 CXWAGKUQTWHEAD-UHFFFAOYSA-N 474.630 5.054 0 40 JKAB O=C(NC[C@H]1CCC[C@H](CNC(=O)c2cccc3ccccc23)C1)c1cccc2ccccc12 13576455 MBVNNLUJOODMLS-VXKWHMMOSA-N 450.582 5.959 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc4ccccc34)cc2)c(C)c1 13936334 QXBHDIFDMPKAEF-UHFFFAOYSA-N 475.639 6.375 0 40 JKAB CN(Cc1c(F)cccc1Cl)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1Cl 14202207 ZYNCHSQXACTSDK-JOCHJYFZSA-N 493.793 5.786 0 40 JKAB CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(SC/C=C/c2ccccc2)o1 16033436 KIAJHUVAPCDERJ-RUCTVCJSSA-N 476.602 6.165 0 40 JKAB O=Cc1cc(Cl)c(OCc2ccc(I)cc2)c(Br)c1 16401681 ZRULJBQNURQVET-UHFFFAOYSA-N 451.485 5.099 0 40 JKAB CCCN(C(=O)Nc1cccc(Cl)c1)[C@@H](CC)c1nc2cc(Cl)ccc2c(=O)n1CC 16424220 FYNTWOYQGCUHQF-FQEVSTJZSA-N 461.393 6.118 0 40 JKAB CCOc1cc(CNC2CCCCCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16688564 SXITWPRLTFYMQL-UHFFFAOYSA-N 456.841 7.437 0 40 JKAB CSc1ccc(-c2c(-c3ccccc3)s/c(=N\c3ccccc3)n2-c2ccccc2)cc1 16711844 OCSYKLYVBCVJTM-ZIADKAODSA-N 450.632 7.827 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C)cc(NS(=O)(=O)c3ccc(F)cc3)cc12 16779640 SDHGNVLVNXYJAV-UHFFFAOYSA-N 480.561 5.672 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2ccc(OC)cc2)cc1 16789063 RBCSYYQDXXADQZ-UHFFFAOYSA-N 492.576 5.520 0 40 JKAB O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(Oc2ccccc2)cc1 16841460 XQCXQRCYQNBUHJ-UHFFFAOYSA-N 470.529 6.059 0 40 JKAB COc1ccc(OC)c(/C=C/c2cc(-c3cc(OC)ccc3OC)nc3cc(OC)c(OC)cc23)c1 18197271 RDIJAEAFZDAVMZ-BQYQJAHWSA-N 487.552 6.124 0 40 JKAB O=C(Oc1ccc(Cc2ccccc2)cc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 20095955 JMFQORSQPAHBKN-UHFFFAOYSA-N 494.388 7.474 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 20139943 PVMUJSPVMWCYQL-UHFFFAOYSA-N 458.297 6.267 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(-c2ccc(CO)o2)cc1 20151127 PFCMUDNUWVYATL-JXMROGBWSA-N 454.309 6.658 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 20236541 JIBSQEHGHNQXMH-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)nc2c1 20314106 DAWMNNXEQSOBJO-OAHLLOKOSA-N 463.990 6.789 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)cc1 20412075 PKAOTBUTPKMLLY-UHFFFAOYSA-N 491.569 5.428 0 40 JKAB Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 20491159 MDVSJAVQDUAZJE-DNQXCXABSA-N 486.572 5.312 0 40 JKAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(Cl)cccc1Cl 21822128 MCODLXCAWLCUTH-UHFFFAOYSA-N 454.401 5.339 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1c(F)c(F)c(F)c(F)c1F 22567732 ZQLCDWHLZLMJRC-UHFFFAOYSA-N 460.402 6.874 0 40 JKAB CCCCC(=O)NC(=S)N(Cc1ccc(Cl)cc1Cl)c1ccc(C(=O)OCC)cc1 22578927 LTPYIEYOZNIAGJ-UHFFFAOYSA-N 467.418 5.768 0 40 JKAB Clc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1 22704639 UJJWXEBGJUKLPE-UHFFFAOYSA-N 468.598 8.473 0 40 JKAB Cc1nn(Cn2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)c(C)c1Cl 22754207 DYALZJORJWCUEM-UHFFFAOYSA-N 494.876 6.392 0 40 JKAB CCN(CC)CCCn1c(SCc2nc(-c3ccccc3Cl)no2)nc2ccccc2c1=O 24108201 VQGBYKVLAJXYSJ-UHFFFAOYSA-N 484.025 5.124 0 40 JKAB COc1ccccc1N(Cc1coc(-c2cccc(F)c2)n1)S(=O)(=O)c1ccc(F)cc1 26777390 DAVNIJXYNXIYSC-UHFFFAOYSA-N 456.470 5.024 0 40 JKAB O=C(c1cccc(Cl)c1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@@H]1CCS(=O)(=O)C1 27664046 TVUKZYRZISQRJM-LJQANCHMSA-N 497.922 5.448 0 40 JKAB O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccccc1 28156648 JKGLFSNRJCEUTA-GOTSBHOMSA-N 472.545 5.004 0 40 JKAB COc1ccc(CCNc2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)cc1OC 28287232 RICSVFNHEFHHLM-UHFFFAOYSA-N 452.514 5.624 0 40 JKAB O=C(Nc1ccccc1F)c1nc(SCc2ccccc2F)ncc1Sc1ccc(Cl)cc1 28402967 NJPBZCXWNHOVGI-UHFFFAOYSA-N 499.995 7.104 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc(Cl)ccc1Cl 32116530 LAFQGOSMOVTRCH-UHFFFAOYSA-N 478.129 6.522 0 40 JKAB O=C(Nc1nnc(SC2CCCC2)s1)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 32502398 CZCMPWUSGPIRJO-UHFFFAOYSA-N 473.929 6.757 0 40 JKAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CC(C)C)c3nnc(SCc4cc(C)ccc4C)n3c2c1 32986323 FRPRBZRPOCPBMT-LJQANCHMSA-N 491.661 5.138 0 40 JKAB COc1ccc(-c2ccc(SCc3nc(-c4cccc(Br)c4)no3)nn2)cc1OC 33262525 JCDAPZKDVDQZFZ-UHFFFAOYSA-N 485.363 5.266 0 40 JKAB O=C(c1ccc(CN2CCc3ccccc32)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 38756320 VZWYQBYQVSOEGD-UHFFFAOYSA-N 465.519 5.231 0 40 JKAB O=C([C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1)N(Cc1ccccc1)Cc1ccccc1 38833091 YMVFQVRERUXRLF-QHCPKHFHSA-N 467.440 6.434 0 40 JKAB Cc1cccc(N2CCN(CC(=O)Nc3sc4c(c3C(=O)c3ccccc3)CCCC4)CC2)c1C 39946407 FCHYKQWMWMSWAS-UHFFFAOYSA-N 487.669 5.235 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1 40399542 LHGIVBBDKHYUJN-HNNXBMFYSA-N 486.359 5.008 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1cccc(C(F)(F)F)c1)Nc1nccs1 44087694 FGMRGLVMZMCCII-UHFFFAOYSA-N 460.506 5.745 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)COc3ccc(I)cc3)cc2)cc1 48303343 AWLDJCYWAZDVGF-UHFFFAOYSA-N 459.283 5.409 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 60188070 ARDUKWUXPGGMNO-MNHALERFSA-N 471.478 6.129 0 40 JKAB CC[C@@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)Cc1ccccc1 65734599 FTABTAJMFUXTFE-MUUNZHRXSA-N 463.574 5.307 0 40 JKAB in-vitro CCCNC(=O)N(CCC)C(=O)Nc1c(C)cccc1NC(=O)c1ccc(OC(F)(F)F)cc1 66089516 XSJLXCGLYJXOOR-UHFFFAOYSA-N 480.487 5.509 0 40 JKAB CSc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccc(C)cn2)c1 67294800 ILLCJXJJEOUFJH-RWEWTDSWSA-N 480.387 6.105 0 40 JKAB CC(C)(C)OC(=O)N[C@@H]1CCc2nc(-c3cccnc3)nc(Nc3ccc(C(F)(F)F)cc3)c2C1 72341340 NOKXKMGUSDXBSQ-GOSISDBHSA-N 485.510 5.683 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3ccccc3OC)CC2)N=C1c1ccc(C)c(C)c1 96399258 HMAJYUVGMMUYIT-UHFFFAOYSA-N 450.608 5.291 0 40 JKAB CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 100251734 QQJAOWZHNWOEHA-QOLHKJLGSA-N 475.544 5.287 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccccc1)N2 100870025 WBQPQHBWLNJSFR-IGVGMEOHSA-N 453.933 5.639 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)cc1 101113234 DPGGBJAWSFEQMS-JKTLIWOVSA-N 494.638 5.115 0 40 JKAB Cc1ccc(C2=C[C@@H](c3ccccc3Cl)n3nc(NS(=O)(=O)c4ccc(C)cc4)nc3N2)cc1 101524281 QWPSCIZLZZVNBW-QHCPKHFHSA-N 492.004 5.405 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4Cc5ccccc5CN4[C@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1 103984930 IHCCNYSQNVISOB-CXSMSNRLSA-N 487.397 5.045 0 40 JKAB COC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 105093705 WBCUTFUFVIORKL-HSZRJFAPSA-N 499.419 5.676 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C1=O)Nc1ccccc1 106711489 ZIBGYZWFXHHFCG-XKZIYDEJSA-N 496.947 5.733 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(C)C 106721352 ZVHFEFFXIUSQMW-NHDPSOOVSA-N 480.413 6.663 0 40 JKAB Cc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H](C)Nc3nc(SCc4cccc(C)c4)nn32)cc1 107173581 XDMWIFHXJUQRKP-NIJXNBFTSA-N 483.641 5.846 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3Cl)C2=O)o1 108982138 DMPIISFWZAORJM-CIAFOILYSA-N 483.929 5.535 0 40 JKAB CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 123206086 UOLJGJFAVGOXAH-QXOGGOCVSA-N 458.771 8.676 0 40 JKAB CCCC[Sn](CCCC)(CCCC)c1ccc(O[C@H]2CCCCO2)cc1 169811558 YJAXDADTQJGSKA-HZAYLZKLSA-N 467.282 6.648 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCc1ccccc1F 214665486 WXXNCPDIZMAGEQ-OEAKJJBVSA-N 492.528 5.088 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C(=O)N1Cc1c(F)cccc1Cl 215191670 BNBZJLHHQUCIKY-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 222471774 AWBSWGPRJNDAMF-RLWLMLJZSA-N 466.666 5.647 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 222565593 RYILWDHBPREAIT-WMZHIEFXSA-N 461.071 5.338 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 222657228 LJFMHGZMYVEKEJ-FQEVSTJZSA-N 487.880 6.071 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc2C)c1 222933640 FELXCGKODLVGDT-NRFANRHFSA-N 476.642 5.782 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 222971932 DZZSMZIXEUGZMK-AWEZNQCLSA-N 471.812 5.358 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 223309183 YPEBSFSDKIMZPY-RBJSKKJNSA-N 488.697 5.783 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223328998 RINUWAIRVZBIRJ-CQSZACIVSA-N 490.258 6.176 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 223371587 UVFUIWUPJJWMJU-AJTFRIOCSA-N 493.047 5.582 0 40 JKAB CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223388366 DKRHORQYNFXYNX-VWLOTQADSA-N 485.411 5.669 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223408474 MLRRQHVIYLEHSU-QGZVFWFLSA-N 499.866 6.139 0 40 JKAB CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223428818 KIQJLNLOIMSDJK-DEOSSOPVSA-N 455.385 5.442 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1cccnc1 223476454 OJJANKZQZHHKPA-DHIUTWEWSA-N 481.408 6.216 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223657386 GSBWRRHPYNGLDQ-VWLOTQADSA-N 466.666 5.647 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 223875513 DSQNDAZQJFXZFA-INIZCTEOSA-N 465.421 5.223 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223954530 RRAFCMHMKABNOM-MRXNPFEDSA-N 451.394 5.049 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 224058342 CRTNVMYAHWELAS-MUUNZHRXSA-N 456.630 5.321 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NCC(C)C 224140023 OVLPRXVVARNSJH-GOSISDBHSA-N 481.489 5.725 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1 224149911 UZGYNWZXZJGWIZ-INIZCTEOSA-N 495.458 5.153 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1cc(Cl)ccc1Cl 224153700 MUCDRZADYIJWCO-UHFFFAOYSA-N 477.413 5.430 0 40 JKAB COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccc(-c2ccccc2)cc1 224219181 QYLJGCWZADYWFK-UHFFFAOYSA-N 467.521 5.965 0 40 JKAB COc1cccc(OCc2cc(C(=O)Nc3ccc(Br)cc3F)ccc2OC)c1 224254065 JCBSUBAJXIVZRN-UHFFFAOYSA-N 460.299 5.437 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 224323041 ILBGVOGNQPORNL-VWLOTQADSA-N 463.021 5.437 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 224343359 ZYZQLIFTONDSMN-KAYWLYCHSA-N 467.642 5.678 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 224506686 MITGYLBSURRJLA-OAQYLSRUSA-N 465.421 5.241 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1COc1ccc(Cl)c(C)c1 224544979 BGSNAENHIBHATQ-UHFFFAOYSA-N 455.938 5.896 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccccc1 224592329 XSLZVTOZCFVYMQ-SANMLTNESA-N 485.049 5.409 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224841697 PJBJINJFGARDIX-GDLZYMKVSA-N 498.667 5.690 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 224929588 ZRVMMMKMUYFOHH-MRXNPFEDSA-N 498.410 5.050 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224942628 YUYCYVMRJHNNRW-UHFFFAOYSA-N 488.168 7.330 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 224969119 MRZSOKRTWZDPHG-KRWDZBQOSA-N 473.400 5.469 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1 225017338 SXRZAFNJPAVBAX-RTBURBONSA-N 491.495 5.323 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 225183535 FNRWVGNNBKEPIN-MHZLTWQESA-N 483.096 6.652 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225267345 RAJYHSFMWCBIOH-MOPGFXCFSA-N 491.503 6.556 0 40 JKAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c1C 225342357 SYBBVTNEWAQXQZ-LOSJGSFVSA-N 464.635 5.111 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)c1 225513933 WUVPUEAKCSPORF-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 225669467 UPHRZXQHSIJDMO-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 225695806 DEMQBZRRAZWDKS-VFNWGFHPSA-N 453.385 5.397 0 40 JKAB Cc1ccccc1[C@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)C(C)C 225761749 RVNHDFGEKCOBRP-AREMUKBSSA-N 458.671 7.207 0 40 JKAB CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C(=O)OCC 225779899 CYTJDGLZCMMALJ-UHFFFAOYSA-N 480.388 5.646 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCc3cccc4ccccc34)c2)cc1 225809151 QHLKNPRBTMRFDI-UHFFFAOYSA-N 480.677 7.288 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NC3(CCc4ccccc4)CCCC3)c2)cc1 225865953 AXQGPIBIHQEQJI-UHFFFAOYSA-N 484.709 7.447 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(Br)ccc2OCC(=O)O)C1 257207435 BHSKXOUBCNSIAN-VWPQPMDRSA-N 496.785 5.054 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4[nH]ncc34)CC2)cc1NCc1cccnc1 257224368 FBNUMIBGOLFDDA-HXUWFJFHSA-N 469.589 5.064 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CCc3ccccc3F)CC(=O)O)ccc2O1 257237331 HGADTBFZUZAAIU-NDEPHWFRSA-N 495.978 5.114 0 40 JKAB O=C(c1ccc(Cl)c(N2CCCCC2)c1)N1CCOC[C@@H](Cc2cccc3ccncc23)C1 257261369 LHADBVWGXIYLMH-FQEVSTJZSA-N 464.009 5.210 0 40 JKAB CCOc1cccc2c1O[C@@](C)(CCC=C(C)C)[C@H]1C[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21 257277006 NWBGWPHLMJLKQB-DTLZSEJBSA-N 485.665 6.686 0 40 JKAB CN(C)CCOc1ccc(C(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)cc1 257290182 QBXMMWXIJZPPIH-QHCPKHFHSA-N 486.538 5.403 0 40 JKAB O=C(NS(=O)(=O)c1ccccc1C(F)(F)F)c1cccc(F)c1Oc1ccc(Cl)cc1 257295284 QXRNMNHBXIGLHO-UHFFFAOYSA-N 473.831 5.409 0 40 JKAB COc1ccc(CN(C(=O)COc2c(Cl)cccc2C(=O)O)[C@@H](C)c2ccccc2)cc1OC 257314533 UXKLKNXFHYDRBJ-KRWDZBQOSA-N 483.948 5.224 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)N[C@H]2c2ccc(Cl)cc2)n1 257323494 WKLJVIBBPXFTLW-HCBLDIDUSA-N 481.084 5.563 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 408528385 FYZPWCKDEJXFKV-STZFKDTASA-N 480.630 5.971 0 40 JKAB Clc1cc(NCc2cccc(OCc3cccc4ccccc34)c2)ccc1Br 408556316 IUTKXNCZGPBXIQ-UHFFFAOYSA-N 452.779 7.447 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc2ccccc12 408596285 QYPXSVHGSGYKPM-UHFFFAOYSA-N 468.582 5.914 0 40 JKAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Cl 408662459 IUBFCSIZTSYUPU-UHFFFAOYSA-N 477.266 5.221 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408674611 ANIYXCSPVLMJNG-UHFFFAOYSA-N 483.348 5.259 0 40 JKAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408677265 BVTQUAHRDOFOJO-HXUWFJFHSA-N 479.385 5.590 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408693234 SVXBNLHIYSDENU-HXUWFJFHSA-N 496.482 5.441 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 408719865 GUMPORYJNJNJEW-OREYSHIXSA-N 461.561 5.711 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NC3CCCCC3)cc2)c2cccc(Cl)c2)cc1 408822747 VIUMZTXJSGAVBF-UHFFFAOYSA-N 497.060 6.106 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c1OCC(=O)Nc1ccc(C)cc1 408903518 ZBAIUYMPARHKIT-PXLXIMEGSA-N 474.538 5.262 0 40 JKAB CN(C(=S)Oc1ccc(C(=O)Nc2ccc3nc4c(nc3c2)CCCC4)cc1)c1ccccc1 408973495 BDZNBPQFVARQPL-UHFFFAOYSA-N 468.582 5.561 0 40 JKAB CC1=C(C(N)=O)[C@H](c2cccc(Cl)c2Cl)NC(SCC(=O)Nc2ccccc2C(C)C)=N1 408992272 SSBNIVSVMFHKSR-NRFANRHFSA-N 491.444 5.248 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccccc2)cc1 409094736 FTAMOZYUWXGBIS-UHFFFAOYSA-N 456.398 6.932 0 40 JKAB CCc1ccccc1NCc1ccc(OCc2ccc(Br)cc2)c(Br)c1 409117284 LGNGFFFBBGBNSK-UHFFFAOYSA-N 475.224 6.965 0 40 JKAB O=C1S/C(=C/c2cccn2-c2ccc(Br)cc2)C(=O)N1CCCc1ccccc1 409132416 OLECXQZAPWPWNN-LTGZKZEYSA-N 467.388 5.909 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 409167783 NDICRVVUJOQAFY-UHFFFAOYSA-N 481.426 5.666 0 40 JKAB CCCCCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3Cl)c(Cl)c2)C1=O 409214002 WKSVDRCUWIBVQN-MOSHPQCFSA-N 450.387 6.799 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(OCc2ccccc2)cc1 409243473 WPJKEINFADMBQR-UHFFFAOYSA-N 492.641 5.448 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2c(C)cc(C)cc2C)n1CC 409360502 QMBQTGQIGMOGPF-UHFFFAOYSA-N 468.623 5.240 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 409412183 SUDPUEUECODZFS-UHFFFAOYSA-N 484.593 5.490 0 40 JKAB O=C(c1cnc2ccccc2c1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643581935 HLZZNQJBEQKXII-LJAQVGFWSA-N 499.614 6.493 0 40 JKAB CCCN1CCCCCCCN(C(=O)CC2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583328 PKZPZMPBMKTVAY-IAPPQJPRSA-N 482.709 6.602 0 40 JKAB O=C(Cc1ccccc1)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1 2037885013 PQXSIWJRZAZQFG-UHFFFAOYSA-N 492.461 5.338 0 40 JKAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1ccc(OC(C)C)cc1)CCOc1ccccc1C2=O 2037981191 YNMUOYSCBBCUHY-RPLLCQBOSA-N 480.649 5.016 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@@H](C(C)(C)C)C2 643996 QYRCYVLEWZNUTD-OAHLLOKOSA-N 480.586 5.783 0 40 JKAB aggregator CC[C@H](C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 845263 BPBZOOUWQFNZEN-VIFPVBQESA-N 475.696 5.359 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccc(Cl)cc2)cc1 877951 CZAMABOSHBBCNP-UHFFFAOYSA-N 463.994 5.572 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1013670 VYMJBCXLKZALSQ-UHFFFAOYSA-N 472.879 6.536 0 40 JKAB CCOc1cc(NC(=O)c2cccc(Cl)c2)c(OCC)cc1NC(=O)Nc1ccc(Cl)cc1 1324542 WNWQURGXYJYPRP-UHFFFAOYSA-N 488.371 6.687 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375059 CLGDHAZNVGTDTH-XMMPIXPASA-N 476.650 5.462 0 40 JKAB CCc1ccc([C@]2(C)CC(C)(C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3ccccc32)cc1 1418662 FSDBIAAURJUNRQ-PMERELPUSA-N 466.581 5.367 0 40 JKAB c1ccc2sc(Sc3nc(Sc4nc5ccccc5s4)nc(N4CCCCC4)n3)nc2c1 1772348 PZYWPMNUNZNMOE-UHFFFAOYSA-N 494.696 6.384 0 40 JKAB CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)c1ccc(OC)c(OC)c1 1801648 JSVBTWLLJKRSMW-UHFFFAOYSA-N 453.560 5.985 0 40 JKAB CC(C)(C)c1ccccc1OCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1833396 HDAXMFXIBHLWDK-UHFFFAOYSA-N 461.005 6.874 0 40 JKAB Cc1cc(Cn2c(Cl)nc(Cl)c2Cl)c(C)cc1Cn1c(Cl)nc(Cl)c1Cl 2061017 HRRNUZXLWVRJGI-UHFFFAOYSA-N 473.018 6.713 0 40 JKAB COc1ccc(C(=O)[C@H](OC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c2ccccc2)cc1 2078740 ODOAONKMBOJVJJ-HHHXNRCGSA-N 499.950 6.382 0 40 JKAB CCCCSc1nnc2c(n1)O[C@@H](c1cccc(OCC)c1)N(C(C)=O)c1ccccc1-2 2094994 KSRATGVPIIKWMN-QHCPKHFHSA-N 450.564 5.274 0 40 JKAB CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 2148299 RMBNWQXIOLDTAA-SFHVURJKSA-N 457.910 5.322 0 40 JKAB biogenic Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccs1)N(c1nc2ccc(C(C)C)cc2s1)C3=O 2196822 RGXBUPCZISHMTG-JOCHJYFZSA-N 472.591 6.646 0 40 JKAB Cc1sc2nc(SCc3ccc(Br)cc3)n(Cc3ccco3)c(=O)c2c1C 2233038 RUNFOLPBVSQIHK-UHFFFAOYSA-N 461.406 5.771 0 40 JKAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(OC)cc1 2265380 KLMGWPQWMVIRIL-XYFQYJLHSA-N 452.535 6.292 0 40 JKAB COc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)cc1OC 2305788 RIUGZJGKMMEMAN-PXNSSMCTSA-N 460.456 5.121 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)cs2)c1 2398410 QADASPHQNHBFHU-IBGZPJMESA-N 497.370 5.469 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)Cc4ccccc4)c3)nc2c1 2592834 YQQJXDNXKKCBQV-INIZCTEOSA-N 478.017 6.717 0 40 JKAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1oc2ccccc2c1CSCc1ccccc1 2647617 XJXSGJUGWUTKAA-UHFFFAOYSA-N 474.582 7.381 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3cccc4cccc(Cl)c34)n2)c1 2654349 QQDIEFNVYYDATD-UHFFFAOYSA-N 471.003 6.365 0 40 JKAB COc1ccccc1Cn1cc2c(-c3ccc(C)c(C)c3)nnc-2c2cc(OC)c(OC)cc21 2692211 GMYGYNRXLUVBFE-UHFFFAOYSA-N 453.542 5.894 0 40 JKAB O=C(c1cc(-c2cccc(Br)c2)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1 2737899 JZMDMXAFWXMQCW-UHFFFAOYSA-N 490.376 5.766 0 40 JKAB CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F 3103398 UVYWGPCJWDDLBQ-KRWDZBQOSA-N 468.781 5.022 0 40 JKAB CCN(CC)c1ccc(C(=O)NC(=S)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 3188368 DDJIULQUNKBVQV-UHFFFAOYSA-N 460.628 5.936 0 40 JKAB O=C(N[C@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 3200371 FTOHJHAHOIHTNU-AWEZNQCLSA-N 456.982 5.641 0 40 JKAB COc1ccc(C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)c(OC)c1OC 3238855 AWKALKFSKZOEHK-UHFFFAOYSA-N 478.545 5.054 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2F)s1)N(Cc1ccccc1)Cc1ccccc1 3261484 URGAXXZRABEAOC-UHFFFAOYSA-N 464.591 5.742 0 40 JKAB O=C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1 3274604 SVPJFQXXXABJLI-UHFFFAOYSA-N 460.940 5.294 0 40 JKAB C[C@@H](NC(=O)COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)c1ccccc1 3275323 INEXPGRNCRZLGO-HXUWFJFHSA-N 460.533 6.089 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)OCC(=O)N1CCc2ccccc21 3286547 IXPDIZZXHHKIKR-CCEZHUSRSA-N 489.531 5.431 0 40 JKAB C[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccc(F)cc1 3347839 HJLZXCYWRCWJSM-INIZCTEOSA-N 458.628 5.544 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)cc1Cl 3350686 YXQIWLDZTTUHKK-UHFFFAOYSA-N 475.715 5.708 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1)NCC1CCCCC1 3359561 KEGMUTOZGDLAPB-UHFFFAOYSA-N 458.627 6.395 0 40 JKAB CCc1ccc(-n2c(SCc3c(C)cc(C)c(C(C)=O)c3C)nc3ccccc3c2=O)cc1 3365869 HYVRAIITWZEAOF-UHFFFAOYSA-N 456.611 6.368 0 40 JKAB O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccc(OC(F)F)cc1 3376211 ITQPUIXAOZZYNG-UHFFFAOYSA-N 462.901 6.273 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)c3ccc(NC(=O)CC(C)C)cc3)cc12 3415776 OGFGROUVEMUURT-UHFFFAOYSA-N 493.560 5.559 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccc(I)cc3)cccc2c1=O 3450457 QCPWUUXBBSLPDJ-UHFFFAOYSA-N 481.289 5.625 0 40 JKAB C[C@@H](CCC(O)(CC[C@H](C)CC(C)(C)C)C(=O)COC(=O)c1ccc(O)cc1)CC(C)(C)C 4887304 SHALQAZWLACCBM-SFTDATJTSA-N 462.671 6.554 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)N[C@@H](C)c3ccccc3)C3CCCCC3)cc2c1 6196571 TVGASJLGFOHLBW-IBGZPJMESA-N 463.647 5.697 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cccc(C)c3[nH]c2=O)c(C)c1 6443487 XURMKNBEIKDFQM-UHFFFAOYSA-N 478.589 5.292 0 40 JKAB O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 8431650 AEYGMGPKRPEQOL-OJOFMDDYSA-N 495.837 8.084 0 40 JKAB Cc1c(NC(=O)c2ccc(Cl)c(Cl)c2)cccc1NC(=O)c1ccc(Cl)c(Cl)c1 8456276 GOSBTUAUIHQAIO-UHFFFAOYSA-N 468.167 7.113 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1cccc2ccccc12 8831990 PTLKPNDOLFETBA-UHFFFAOYSA-N 466.537 6.798 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 8832192 PMVZGVFYCHVENS-UHFFFAOYSA-N 470.960 7.018 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cc(Br)c(OC)c(OC)c2)N3)C1 8919925 BRGLMJCYMWTHFX-RNODOKPDSA-N 493.467 6.498 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)o1 8965708 SIDRVXSTVYZOOH-MRXNPFEDSA-N 477.517 5.576 0 40 JKAB COc1ccc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)cc1OC 9101906 WNVGHBOOQMMFDB-UHFFFAOYSA-N 479.483 5.058 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@@H]3C2=O)c(C)c1 9159228 HBQJJBSTVTVRNC-ZRBLBEILSA-N 477.358 5.117 0 40 JKAB CCC[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1C)c1ccccc1 9222616 COBWWKIGZSEYKT-QFIPXVFZSA-N 457.603 5.387 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3)nc3c(c2=O)[C@@H]2CCCC[C@H]2S3)c1 9232007 JRGTXKZXDWDQQW-WOJBJXKFSA-N 463.628 5.404 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 9238195 QRYFSPQPLDLCJA-NHCUHLMSSA-N 495.530 5.670 0 40 JKAB Cc1c([C@H]2c3ccccc3C(=O)N2CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2n1C 9288187 YQKPZWBWXCSSBK-RUZDIDTESA-N 477.486 5.689 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)Cc2coc3cc(C)c(C)cc23)cc1 9587959 MUQBXDFYMAWGAS-UHFFFAOYSA-N 486.524 5.035 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCCC3)N=C2c2ccc(Br)cc2)cc1C 9599289 KLJNVDLWGPDMLU-UHFFFAOYSA-N 470.436 5.909 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)nnc1C(F)(F)F 9635166 SVSZZPUKNQVMHN-UHFFFAOYSA-N 458.918 5.369 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)Nc1ccc(F)c(F)c1F 9646108 MJSWOXNLOSWGOW-LBPRGKRZSA-N 450.486 5.580 0 40 JKAB COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(OC)c(OC)c3)n2)cc1F 9659809 FBJRITRYTSOCKC-HXUWFJFHSA-N 495.601 6.392 0 40 JKAB O=C(c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)N(Cc1ccco1)Cc1cccs1 9670146 DITNNYFETWZTIN-UHFFFAOYSA-N 488.537 5.263 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)cs2)c1 9752564 BTYCQDPUMKIZLG-UHFFFAOYSA-N 459.527 5.332 0 40 JKAB CCOc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 9835960 GWZIROHAXIRDKS-UHFFFAOYSA-N 483.572 5.191 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)N1CCCc2ccccc21 9859667 NYAJPNUMCNANTH-UHFFFAOYSA-N 483.568 6.051 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(=O)n4c(nc3c2)CCCCC4)o1)C12CC3CC(CC(C3)C1)C2 9961927 RWFLORKKXUULFS-UHFFFAOYSA-N 490.629 5.051 0 40 JKAB Cc1ccccc1-n1c(C)nnc1SCC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 10246279 PQMIAUCIFPWVNZ-IBGZPJMESA-N 485.613 5.106 0 40 JKAB COc1ccccc1-c1noc(CSc2ncnc3scc(-c4ccc(F)cc4)c23)n1 11495951 UYIFFBNMMMZBJA-UHFFFAOYSA-N 450.520 5.848 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCC2)c1cc(-c2ccc(Cl)cc2)on1 11915951 ODUDUXSFFPCWSD-UHFFFAOYSA-N 492.000 5.770 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 12140060 QMYKPBMKPPHOOS-UHFFFAOYSA-N 482.911 5.432 0 40 JKAB COc1cc(-c2nc(C)c(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)s2)cc(OC)c1OC 12321078 RQJNZLSAGSQTEP-UHFFFAOYSA-N 485.993 5.252 0 40 JKAB COCCn1c(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)nnc1-c1ccccc1 12353171 PPVZGDNRXMWSTP-UHFFFAOYSA-N 482.625 5.184 0 40 JKAB Cc1ccc(C(=O)Nc2c(C(=O)Nc3c(C)cc(C)cc3C)sc3nc(C)cc(C)c23)cc1 12447633 AERYTJDMRXTUIP-UHFFFAOYSA-N 457.599 6.651 0 40 JKAB Cc1ccc(-c2cn3c(C(=S)NCc4ccccc4)c(-c4ccccc4)c4c3n2CCCC4)cc1 12461972 WFHLQQZTHPBMDN-UHFFFAOYSA-N 475.661 7.185 0 40 JKAB Cc1csc(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(Cc4ccccc4)n23)n1 12500023 WVAJAJRECIJOQH-UHFFFAOYSA-N 480.644 5.042 0 40 JKAB O=C(OCc1cc(=O)n2cc(Br)ccc2n1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 12555629 NZKWJXBNZSORPS-LJQDGHHOSA-N 493.401 5.038 0 40 JKAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2cccc(C)c2C)cc1 12712735 MBEVUNOXWJBVGN-GDLZYMKVSA-N 497.643 5.293 0 40 JKAB Cc1c(CCC(=O)N2CCN(c3ccccn3)CC2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 12892580 WMRRJBBERPNJIZ-UHFFFAOYSA-N 493.563 5.191 0 40 JKAB biogenic Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13030170 PYKLFHQVVJLUBW-NDEPHWFRSA-N 499.590 5.021 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498505 AZYLCAOPRWBYBX-SANMLTNESA-N 470.621 5.338 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500933 RZJZRWSDBPWTMG-SANMLTNESA-N 496.615 5.316 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(CCc1ccccc1)C(=O)c1ccccn1 13502281 QIQMFORYRRYRNJ-AREMUKBSSA-N 476.020 5.610 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2cc(C)ccc2C)cc1 13669444 UKVQYHIHEMATLW-HSZRJFAPSA-N 492.685 5.982 0 40 JKAB CCCOc1ccc(-c2ccc(-c3noc(-c4cc(-c5ccncc5)nc5ccccc45)n3)cc2)cc1 13942727 UGXVRRYJMVAXEH-UHFFFAOYSA-N 484.559 7.470 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C(=O)N1CCC(C)CC1 14400244 XPAYDXPZGRCMDM-UHFFFAOYSA-N 490.931 5.040 0 40 JKAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)Nc3ccnn3Cc3ccc(Cl)cc3Cl)c12 14900827 NUJIKGLQQJRLCJ-UHFFFAOYSA-N 481.343 5.341 0 40 JKAB CCCCSc1nnc2c(n1)O[C@@H](c1cccc(OC(C)=O)c1Cl)N(C(C)=O)c1ccccc1-2 15016137 BMZNOEQYDSPIBH-QHCPKHFHSA-N 498.992 5.454 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@H](O)[C@H](c1ccc(Cl)cc1)N1CCN(c2cccc(Cl)c2)CC1 15017628 AGNKGRUZCMNMIR-AHKZPQOWSA-N 494.422 5.582 0 40 JKAB C[C@@H](NC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1)c1cccs1 15280862 GIRXBEUYBWZDOS-QGZVFWFLSA-N 453.633 5.318 0 40 JKAB CCC(=O)c1ccc(N[C@@H](CC(=O)c2ccc(Br)cc2)c2ccc(O)cc2)cc1 15303724 CMRKYLCBDJYTMW-QFIPXVFZSA-N 452.348 6.174 0 40 JKAB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 15957860 RKLKVACZKFQKLQ-CRIUCBFDSA-N 480.693 5.383 0 40 JKAB Cc1ccc2c(c1)c1c3n2CCN(c2nc(-c4ccc(Cl)cc4Cl)cs2)[C@@H]3CCC1 16348273 JNCDJZSDSDDIFZ-JOCHJYFZSA-N 454.426 7.278 0 40 JKAB CCOc1cc(CNC[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl 16688540 ZXDYMEDKTQMGSM-LBPRGKRZSA-N 463.199 5.204 0 40 JKAB O=C(CSc1nccn2nc(-c3ccc(Cl)cc3)cc12)Nc1ccc(Br)cc1 17156546 PFQGYCLFAYQOHH-UHFFFAOYSA-N 473.783 5.543 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cc(F)c(Cl)cc2Cl)c1 17341026 LPRWSLPUIWQDOV-UHFFFAOYSA-N 453.322 5.210 0 40 JKAB O=C(NC[C@H]1CCC[C@@H](CNC(=O)N2CCCc3ccccc32)C1)N1CCCc2ccccc21 19075347 RLCDYELCLCCGPV-SZPZYZBQSA-N 460.622 5.118 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2cccc3ccccc23)N(C)S(=O)(=O)c2ccccc2)cc1 19935921 KMDWOLSOOKQHNI-AREMUKBSSA-N 474.582 5.239 0 40 JKAB CSc1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004978 WRONYUJHVNLNSN-OFVILXPXSA-N 496.698 5.101 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 20013415 FNDQTLNNQLMLAF-MHZLTWQESA-N 490.669 5.305 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20046686 DFQMAPQHEFITTM-QGZVFWFLSA-N 477.413 5.375 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NC(c3ccccc3)c3ccccc3)c2)cc1 20490553 KVKCFVXCVWXMRS-UHFFFAOYSA-N 491.012 5.969 0 40 JKAB Cc1cccc([C@@H]2CC(=O)c3cn4nc(SCc5cccc6ccccc56)nc4nc3C2)c1 20795977 YGMZLAWIPAKUJT-NRFANRHFSA-N 450.567 5.791 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3-c3nc(-c4cccc(C)c4)no3)CC2=O)cc1 20899962 KAWATLRIOQWWGV-HXUWFJFHSA-N 452.514 5.012 0 40 JKAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1 22111004 RVUGKYQEVPWPON-UHFFFAOYSA-N 488.400 5.641 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Cc2c(C)nn(C)c2C)cc1 22535997 XRMMHNQNEZNTKG-KPKJPENVSA-N 454.368 5.051 0 40 JKAB C[C@H](NC(=S)Nc1cccc(F)c1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182522 RPBBDKIIFWELDS-SBUREZEXSA-N 472.630 5.265 0 40 JKAB CC1(C)[C@@H](c2nc3s/c(=C/c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3n2)[C@@H]1C=C(Cl)Cl 27024364 BRRKSNNYCBNYQL-JCBBUQKSSA-N 492.815 5.671 0 40 JKAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccco3)N3CCC(C)CC3)no2)cc1 28296157 PPBOCDNPBUZFRM-QHCPKHFHSA-N 451.567 5.172 0 40 JKAB CCCCCCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccc(C)c(C)c3)C(=O)N=C2O)cc1Cl 33575531 BFBHCMCOFJIOFJ-UNOMPAQXSA-N 489.399 7.076 0 40 JKAB CNC(=O)c1sc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)nc1C 33733423 TZQAVPRBGXWYKD-LMRJGUGTSA-N 478.568 5.890 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc4nn(-c5ccccc5)nc4c3)o2)cc1C 33803572 CBKATLIELWKSAF-UHFFFAOYSA-N 467.554 5.424 0 40 JKAB CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cc2c(C)nn(-c3ccc(Cl)cc3)c2s1 34870577 SJLARBPFONAMTG-UHFFFAOYSA-N 482.993 5.910 0 40 JKAB S=C(c1ccc(OCc2cccc3ccccc23)cc1)N1CCN(Cc2ccccc2)CC1 34896651 KYQDELZQPOCQNQ-UHFFFAOYSA-N 452.623 5.912 0 40 JKAB CC(=O)c1cccc(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)SC2=S)c1 35039723 FGNAYILEPAGFDA-JAIQZWGSSA-N 474.390 6.862 0 40 JKAB O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1ccccc1OCc1ccccc1Cl 35623378 GVRNDXPTXSUIDA-XIEYBQDHSA-N 490.028 5.712 0 40 JKAB C[C@H]1C[C@H](C)CN(Cc2ccc(CNC(=O)CCc3ncc(-c4c(F)cccc4F)o3)cc2)C1 40121406 CTPVCHTXIZFAAM-OALUTQOASA-N 467.560 5.347 0 40 JKAB Cc1nc(NC(=O)C[C@H]2CCCCO2)sc1-c1csc(Nc2nccc3ccccc23)n1 40556458 OQUAVJNPTLVSGT-MRXNPFEDSA-N 465.604 5.765 0 40 JKAB Cc1csc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2ccc(OC(F)F)cc2)n1 44088105 BMXREGSFKQCRPL-UHFFFAOYSA-N 472.542 5.636 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(CN4CCCCC4)cc3)ccc2C)cc1 44874598 YFMPOVMMKLVZGF-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(NC(=O)c2ccccc2)cc1 57315730 ZBXQYIUMKSYUOC-FBMGVBCBSA-N 467.550 5.725 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc1 57315832 KMROHPPGAIEKSX-UHFFFAOYSA-N 459.011 6.514 0 40 JKAB Cn1cc(C(=O)CSc2nnc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)n2)c2ccccc21 57761799 IBWPUWCUMCYTLC-UHFFFAOYSA-N 468.538 5.084 0 40 JKAB COc1ccc(OC)c([C@@H](C)N(C(=O)c2sc(-c3ccccc3)nc2C)c2cnn(C)c2)c1 58332132 DWIVVZHFQLETTI-QGZVFWFLSA-N 462.575 5.277 0 40 JKAB COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3N=C(c3cccc(Cl)c3)C2)c1 64775101 YLOBGBRDLNHXBG-UHFFFAOYSA-N 479.989 6.284 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 67216708 FUBAQPJPECSOSY-UHFFFAOYSA-N 480.373 5.624 0 40 JKAB CC1=C[C@@H](CNC(=O)CC(C)(C)CC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(F)cc2[nH]1 72320930 APFVYYDBOQNHOE-BJLQDIEVSA-N 457.590 5.106 0 40 JKAB biogenic,in-vitro C[C@@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]43C)[C@H]2[C@@H]1C 76945336 JXSVIVRDWWRQRT-YKPZRQRASA-N 488.709 5.033 0 40 JKAB in-vitro COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc3ncccc3c2)cc1 85879122 PYIAFIXOKONNLN-LJQANCHMSA-N 465.461 5.163 0 40 JKAB biogenic O=C(CSc1ccc(F)cc1)N(Cc1ccncc1)c1nc2c(C(F)(F)F)cccc2s1 90504746 CJDAKHYZWKKZSP-UHFFFAOYSA-N 477.508 6.175 0 40 JKAB CC(C)=CCC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC(=O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]21 96023812 OWDAIHNVLSQWBW-SQAWLGPQSA-N 468.678 6.029 0 40 JKAB biogenic O=C(/C=C/c1ccccc1)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 101016238 KKVAMWRMYQBMOO-UUFSLDAJSA-N 453.933 5.639 0 40 JKAB O=C(C1CC1)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1c[nH]c2ccccc12 101488800 MTBBHXVSFNWIOB-URAOTHONSA-N 473.576 7.128 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103062736 FOUZHOVKULBYCM-GBPFJNKXSA-N 481.065 5.680 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3cn(CCOc4ccccc4)c4ccccc34)C2=O)c1 106707035 FORLRLRSQFGQLV-ONUIUJJFSA-N 468.578 6.265 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 107042776 VKSPOTFFBBHULS-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1sc2cc(Cl)ccc2c1Cl 107609996 MUORVEOMTOKQLN-UHFFFAOYSA-N 489.836 8.391 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1)Nc1ccc(Oc2ccccc2)cc1 111882573 UFMWDXBKGMVVLO-MRXNPFEDSA-N 499.350 5.321 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2NC(=O)CSCc1ccccc1 118926313 HXLUCEVTSDTSOS-HASQAJKZSA-N 455.708 5.808 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)S(C)(=O)=O)cc1 139664593 SPRCQYAUYHVZRE-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC(C)C)c(Br)c1 222398139 PKUVFHQTEDKYCK-JOCHJYFZSA-N 489.454 5.031 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 222566006 RFIUZKKRMBHXPJ-CVDCTZTESA-N 461.071 5.338 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222715540 QKFUOAWQORTIOK-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 222784080 ZQMZPQUYPNVLPG-JOCHJYFZSA-N 465.421 5.321 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222929082 ZNLJALRBKGMYNB-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 223179982 VUBQPQOLBXJYSQ-AREMUKBSSA-N 460.643 5.004 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223269561 CJDRNILCQNCWQD-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223279680 JABWNOKLIVDVPV-MUUNZHRXSA-N 472.629 5.184 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223313577 FOIUHWMEILVVNE-LJQANCHMSA-N 491.503 6.557 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 223401635 DMJGQGGXCCRFLZ-RUZDIDTESA-N 483.439 5.702 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223422246 GBYRGRLKTVWSSE-CQSZACIVSA-N 490.258 6.176 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 223716852 YPLYESMQFZZWNO-QHCPKHFHSA-N 452.639 5.128 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@H](C)C(=O)NC2CCCC2)c1 223807073 HUBLCYMEZRQXBI-OAQYLSRUSA-N 450.623 5.147 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 223874759 GDQZIKCVPCTZPP-INIZCTEOSA-N 453.435 5.088 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1C 224200326 MDRBOZJCTGMRIH-UHFFFAOYSA-N 494.701 5.956 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 224200564 UNHIKQJPUMXHBP-XMMPIXPASA-N 473.082 5.748 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCSCc1ccccc1F 224520112 KYJYQBIBBDUIIU-JCMHNJIXSA-N 454.592 5.016 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225097005 FUNSYUMNIVSUEX-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225125857 DANSHSMPSQOKFD-LJAQVGFWSA-N 484.640 5.245 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(C)cc1 225252273 KNXWJNGAFSGYPK-FQEVSTJZSA-N 489.454 5.250 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 225315305 XYQZPKLEKBVQBR-SJORKVTESA-N 467.462 5.808 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 225327030 OTUJPCGOVRFOQC-QHCPKHFHSA-N 487.427 5.859 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 225342770 IGFIMORVBAGCBB-CVEARBPZSA-N 485.452 5.698 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225379446 KGODIZQYLOKVSA-VWLOTQADSA-N 452.639 5.259 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225461556 PMNIHGPSMDLTED-JTSKRJEESA-N 465.034 5.434 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 225693886 MMALQGWRYABPLL-JTSKRJEESA-N 465.421 5.403 0 40 JKAB Cc1cc(NC(=S)NC2(CCc3ccccc3Cl)CCCC2)ccc1Br 225854398 MGYGLYRNTNEPHM-UHFFFAOYSA-N 451.861 6.643 0 40 JKAB C[C@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCc2ccccc2Cl)n1 225937702 OXNHLAWYZRQPDT-KRWDZBQOSA-N 468.026 5.788 0 40 JKAB C[C@@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975784 NTNFBBXJJVHJAM-MRXNPFEDSA-N 478.493 5.961 0 40 JKAB Nc1cc(Br)ccc1NC(=O)c1ccc(-c2ccc(Br)cc2Cl)o1 226348780 IPKLVHNVAMFNSW-UHFFFAOYSA-N 470.548 5.960 0 40 JKAB CC(C)C(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(N3CCCC3=O)cc2)C1 257204872 AWQNFNVKKPBGGT-ZEVJAHDQSA-N 454.998 5.591 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@H]3c3cccc(Cc4ccccc4F)n3)CCOCC2)c1 257250877 JOKBKTULVJBDNQ-MHZLTWQESA-N 458.577 5.532 0 40 JKAB CCCCOc1ccc(NC(=O)CN2CCC[C@@H]2Cc2c(C(=O)O)sc3ccccc23)cc1 257272857 NEDKFVUBIDUTAE-LJQANCHMSA-N 466.603 5.424 0 40 JKAB Cc1cc(Nc2cc(CC3CCN(C(=O)[C@H](C)c4ccccc4Cl)CC3)nc(C3CC3)n2)[nH]n1 257323225 WJGCSPULPCXDOR-QGZVFWFLSA-N 479.028 5.367 0 40 JKAB COc1ccccc1N(CC(=O)N[C@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccc(C)cc1 260917492 DPHFRRHVMYGBKY-JOCHJYFZSA-N 480.630 5.002 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2C)c1 408546848 WNCUZSSKRWVGQC-UHFFFAOYSA-N 476.642 5.508 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1NC(=O)c1ccccc1F 408556822 KCBAKHUMYCWDAT-UHFFFAOYSA-N 483.348 5.584 0 40 JKAB Cc1cc2sc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)nc2cc1Cl 408577002 ZIUNLIORFJICOX-CSKARUKUSA-N 453.976 6.045 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2cc(Cl)ccc2Cl)cc1 408577351 ZVPOEPMYYIUKHS-UHFFFAOYSA-N 483.461 5.726 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)cc1Cl 408589463 HURLUQPLXWAGQX-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 408604556 DUQYNEFUROKULK-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cccc(OC(C)C)c3)ccc2C)c1 408615116 LZJQRAZPVFCWHF-UHFFFAOYSA-N 452.576 5.452 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(C)C)cc1)C1CCCCC1 408620129 KCLRAKWVGSGEDW-UHFFFAOYSA-N 458.624 5.089 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 408660989 AJRXDUUTTMPXLE-ZYLNGJIFSA-N 481.589 5.498 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4cccc(C)c4C)cc3)C(=O)[C@H]2C1 408684013 ODDAASNFEOUDJQ-ZCYQVOJMSA-N 480.564 6.194 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(C)c3C)nn2-c2ccc(Cl)c(Cl)c2)c1 408697593 IICQOFGSVFMBFE-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)cc1Cl)c1cc(Cl)ccc1Cl 408703832 YYEGDPMJAVSOND-UHFFFAOYSA-N 470.205 5.485 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)ccc1OCC(C)C 408804847 BTPNHBYOAQTSAN-UHFFFAOYSA-N 461.991 5.545 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)N(C)C2=S)cc1 409046936 SLMPOEALTPTGFH-UYRXBGFRSA-N 473.381 6.257 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1cccc(Cl)c1 409109703 JNAKNBBEKHXIIF-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)N4CCCCCC4)c4ccccc34)C2=O)cc1 409124164 JLKABEXNZOFLBX-JLPGSUDCSA-N 473.598 5.593 0 40 JKAB CCOc1cc([C@@H]2NN=C(c3ccccc3)S2)ccc1OCc1ccc(Cl)cc1Cl 409161630 NTQFIGWRZNAKPR-HSZRJFAPSA-N 459.398 6.668 0 40 JKAB Cc1cc(I)ccc1NC(=O)CSCc1c(Cl)cccc1Cl 409168349 QQKSWBOGSDECMH-UHFFFAOYSA-N 466.171 5.778 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OC(C)C 409181670 DQVOOGFOIZKQHC-SRZZPIQSSA-N 488.993 5.509 0 40 JKAB Cc1cccc(NCc2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)c1 409256667 MUVNZGNLNOUAQF-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(=O)(=O)c2ccccc2)cc1 409273408 XTYNJFXNBDTPOO-UHFFFAOYSA-N 488.634 5.980 0 40 JKAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(Cl)c(Br)c1 409335631 KXJFCGQWABHWOI-GOSISDBHSA-N 465.775 5.403 0 40 JKAB Cn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1cc2ccccc2o1 409365459 XGTVQBIGETVCCV-UHFFFAOYSA-N 467.765 5.919 0 40 JKAB CC1(C)[C@H]2CC[C@@H](CNC(=O)[C@@H]3C[C@H](c4ccn(C(C)(C)C)n4)[C@H](c4ccc(Cl)cc4)N3)[C@H]1C2 409412920 DJSWGDDAOIHPSU-YESODJHCSA-N 483.100 5.667 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)C1 643573481 GDKFLVUQSWOKQQ-UHFFFAOYSA-N 487.688 6.154 0 40 JKAB O=C(NCc1cccs1)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 848466 MKHOUETVNHIWBR-UHFFFAOYSA-N 471.291 5.713 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc2C)cc1 1057886 GDVQGTJYCWLCBF-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)COc1ccccc1C 1095863 REARENJARVCOBO-UHFFFAOYSA-N 487.339 5.358 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1 1294601 XJTCTCWBDDNOPM-UHFFFAOYSA-N 463.511 5.024 0 40 JKAB biogenic CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2C)cc1 1331591 JMLMCMHHYKZVOU-LJAQVGFWSA-N 496.632 5.893 0 40 JKAB COc1ccc2nc(Cl)c(CN(Cc3ccc(OC)c(OC)c3)C(=O)c3ccccc3)cc2c1 1339441 QDZLEGKQRFJPPU-UHFFFAOYSA-N 476.960 5.757 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)c3ccccc3OC)cc2c1 1366809 VGHWIOURMYQSJQ-UHFFFAOYSA-N 462.933 5.041 0 40 JKAB Cc1ccc(-c2csc3ncnc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)c23)cc1 1895070 BIAAAFNVVCIWOD-UHFFFAOYSA-N 454.521 6.012 0 40 JKAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)COc1ccc(Cl)cc1 1944038 IOQFJRHPLHPRHG-UHFFFAOYSA-N 459.951 5.661 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)cc1 2026255 TUOCNAOMUYHZRZ-UHFFFAOYSA-N 458.739 5.985 0 40 JKAB Cc1cccc(N2C(=O)c3cc(I)ccc3N[C@H]2c2cccc(Cl)c2)c1 2085990 ORZKSIFZPIQREN-HXUWFJFHSA-N 474.729 6.024 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)c1 2145141 FSSUWWDLYVXFSH-UHFFFAOYSA-N 461.612 6.269 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12 2150430 MJGOJWGYGKWTFJ-QHCPKHFHSA-N 479.573 5.537 0 40 JKAB biogenic CCc1sc(N(C(=O)C2CCCCC2)c2ccccc2Cl)nc1-c1ccc(Cl)cc1 2170886 ZLDKYTJKDJUHLU-UHFFFAOYSA-N 459.442 7.924 0 40 JKAB COc1ccccc1N1C(=O)c2ccccc2N[C@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12 2190415 WTIPUUDCFAOEER-LJAQVGFWSA-N 495.966 5.821 0 40 JKAB Cc1ccc(NC[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3cc(C)cc(C)c32)cc1 2312341 RMGFQOMAISSRHZ-MUUNZHRXSA-N 460.621 7.374 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2c(C)cc(Br)cc2C)cc1 2406840 IKCAKGXVVDQXOM-UHFFFAOYSA-N 493.401 5.921 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1OCC 2413677 LQNCVVPJPCPTKT-DEOSSOPVSA-N 490.943 5.779 0 40 JKAB COc1ccc(-c2cn3c(C(=O)Nc4cccc(C)c4)c(-c4ccc(C)cc4)c4c3n2CCCC4)cc1 2422612 QDNJIIFGNWJRFW-UHFFFAOYSA-N 489.619 7.289 0 40 JKAB COC(CNc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3)OC 2443491 OPMWLNPFJMVHOZ-UHFFFAOYSA-N 476.668 5.042 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1C 2634164 HZBVPWAWVDSWJI-IBGZPJMESA-N 460.603 5.535 0 40 JKAB Cc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(Cl)c3Cl)n2-c2ccccc2)c1 2636930 QESUPHHULDWKFC-MRXNPFEDSA-N 483.424 6.669 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c3cc(C)ccc32)c(C)c1 2691055 DENIODKVZMAVJL-UHFFFAOYSA-N 495.000 5.052 0 40 JKAB CCc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccccc23)cc1 2693107 HPLRBVXDLYCCSU-UHFFFAOYSA-N 463.950 5.070 0 40 JKAB CCOc1ccc2ccccc2c1C(=O)N1CC(=O)Nc2ccc(F)cc2[C@H]1c1ccc(F)cc1 2724689 BLGCBMNPQZUJBA-HHHXNRCGSA-N 472.491 5.701 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1ccc(Br)s1)Nc1ccccc1-2 2745357 BEISROPSWQYONX-QGZVFWFLSA-N 463.426 6.148 0 40 JKAB Cc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)sc2n1 2924070 VKFRKROQOBBJDX-UHFFFAOYSA-N 493.032 6.996 0 40 JKAB Cc1ccc(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)cc2)cc1 3066158 JJEGXTGHCBDRSK-UHFFFAOYSA-N 483.010 5.981 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccccc1Br 3213513 NWYBTCPPIRQYGR-UHFFFAOYSA-N 472.136 6.272 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)/C(=C/c1cccs1)c1cccs1)c1ccccc1 3262131 JAGHUMSYVHUBGX-MXTHXHGZSA-N 489.618 6.590 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(O[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)cc12 3329239 KPHXHPHIDXRAAD-KRWDZBQOSA-N 487.508 5.454 0 40 JKAB O=C(COc1ncnc2scc(-c3ccccc3)c12)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3367677 FQZWKFPTCHIWKP-UHFFFAOYSA-N 497.420 6.413 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(C(C)C)cc1)N(Cc1ccc2c(c1)OCO2)C3=O 3656099 HXZUMJFZRAHUFR-SANMLTNESA-N 467.521 5.699 0 40 JKAB Cc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)o2)cc1Cl 3764451 VAWYVWVXGFTROB-ODCIPOBUSA-N 488.348 6.527 0 40 JKAB Cc1ccc(-c2onc(C(=O)c3ccc4ccccc4c3)c2S(=O)(=O)c2ccccc2)cc1 3849308 PVKYQVDCSZLUEM-UHFFFAOYSA-N 453.519 5.867 0 40 JKAB biogenic CCCCOc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1 4123082 IQJIHNIPRNUHDT-UHFFFAOYSA-N 457.574 5.080 0 40 JKAB O=C1OC(c2ccccc2)(c2ccccc2)c2cc3c(cc21)C(c1ccccc1)(c1ccccc1)OC3=O 5575111 KSZOVORHXSPSNT-UHFFFAOYSA-N 494.546 6.611 0 40 JKAB Clc1ccc(COc2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(Cl)c1 6446771 XLBVIIIDBLZCOT-UHFFFAOYSA-N 471.387 8.297 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 6632106 ZFKLYIBAZVXTHY-KDXFCVBFSA-N 491.587 5.801 0 40 JKAB Cc1ccc(OCCn2c([C@@H]3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)c(C)c1 8586998 CMQYCZQEJZTOLJ-JOCHJYFZSA-N 457.549 5.387 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)Nc1c(Cl)cccc1C(F)(F)F 8719257 QIHWEPGMIRQZIQ-UHFFFAOYSA-N 484.931 6.446 0 40 JKAB CC(C)(C)[C@@H](/C=C/c1ccc(Cl)cc1Cl)NC(=O)[C@@H](NC=O)c1ccc(Cl)cc1 8751018 QLMCTVQWWGCICM-OCMBFUTKSA-N 453.797 5.678 0 40 JKAB COc1cccc(C(=O)c2oc3ccc(NC(=O)c4ccccc4Br)cc3c2C)c1 8769076 ZTHCIHZLANYZOX-UHFFFAOYSA-N 464.315 5.996 0 40 JKAB biogenic COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)cc1 8810554 OWZXVZBPMUHAOA-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB CC(C)Cc1ccc([C@H](C)c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2-c2ccccc2)cc1 8815621 IRILZWFNRZAZAY-XZOQPEGZSA-N 498.696 6.587 0 40 JKAB Cc1cc(=O)oc2cc(Oc3ncnc4scc(-c5ccc(Br)cc5)c34)ccc12 8828072 JEOGUDMIWJKXGR-UHFFFAOYSA-N 465.328 6.328 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1 8832785 YDOMVGQAIFBZLC-UHFFFAOYSA-N 489.553 5.138 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)ccc3o2)cc1 8903061 FGOIPEOOGKXWGI-UHFFFAOYSA-N 471.626 7.043 0 40 JKAB CC1(C)C[C@@H]([C@H](CCNC(=O)C[C@@H](c2ccccc2)c2ccc(F)cc2)c2ccccc2)CCO1 8914948 WVVSVXGHCWACJI-MKYKQAKUSA-N 473.632 6.843 0 40 JKAB CCCNc1nc(SCC)nc2c1cnn2CCNC(=O)CC(c1ccccc1)c1ccccc1 8948129 DSPXVHKAZVNKFA-UHFFFAOYSA-N 488.661 5.099 0 40 JKAB C[C@]12C(=O)N(C3CCCCCC3)CC(=O)N1C[C@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 8952711 QUGUVVPJLYLXDF-PIKZIKFNSA-N 476.020 5.576 0 40 JKAB biogenic O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cc(I)ccc1Cl 8989818 ZWSOZFVCEFLDOA-UHFFFAOYSA-N 490.753 6.474 0 40 JKAB Cc1ccc(C(=O)N(c2ccccc2)[C@H]2C[C@@H](C)N(C(=O)c3ccc(Cl)cc3)c3ccccc32)cc1 9034156 UNZYRMPAIRDGGS-MNNSJKJDSA-N 495.022 7.476 0 40 JKAB Cc1cccc(-c2nc3c(c(SCC(=O)N(C)c4ccccc4)n2)Cc2c(CO)cnc(C)c2O3)c1 9116390 ZYVDKBAZFGESIX-UHFFFAOYSA-N 498.608 5.099 0 40 JKAB OCCn1c(CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)nc2ccc(Cl)cc21 9126752 DHTBGECPXGTYAO-UHFFFAOYSA-N 479.968 5.361 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccccc2F)n1 9209563 PMJIMKQBATZULA-KRWDZBQOSA-N 471.307 5.209 0 40 JKAB COc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1ccccc1Cl 9250149 YIDOWROLGHMRDM-UHFFFAOYSA-N 455.967 5.344 0 40 JKAB Cc1nc2[nH]c(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nc2cc1Br 9308287 GUNQOSHYRNHKAB-UHFFFAOYSA-N 483.391 5.339 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C)c2)n1-c1ccc(Cl)cc1 9309098 UYVVBNSSHMNBER-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9442853 KQWFCYVPICGJNR-CYBMUJFWSA-N 499.643 5.048 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccco1)c1c(ncn3nc(-c4ccco4)nc13)O2 9451811 PIXQLCJXHXGRRM-IBGZPJMESA-N 470.876 5.411 0 40 JKAB C[C@@H]1CCN(C(=O)COC(=O)c2ccccc2CSC2=NCCS2)c2ccccc2S1 9556188 DLVIAAIOOOIORG-MRXNPFEDSA-N 472.657 5.097 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(CC)cc2)nc1C 9592294 FBTLQQLEHUVPRR-FQEVSTJZSA-N 492.528 5.186 0 40 JKAB COc1cc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)ccc1OCc1ccccc1Cl 9613129 JCJLHUAYPVWLDV-SFQUDFHCSA-N 488.927 5.280 0 40 JKAB COc1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCCCC3)c1)oc1ccccc12 9632311 UOQHFXBOTDXUAO-UHFFFAOYSA-N 464.543 5.022 0 40 JKAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4Cl)cc3C2=O)c1 9663525 SYDGEBPSNRQPQI-UHFFFAOYSA-N 497.334 5.206 0 40 JKAB COc1ccc(NC(=O)[C@@H](Sc2nnc(-c3cccs3)n2C2CC2)c2ccccc2)cc1Cl 9669838 ZKZURNKUDQDECZ-NRFANRHFSA-N 497.045 6.476 0 40 JKAB Cc1nnc(S[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)n1-c1ccccc1 9671100 HVYXIEGTHTYFAG-GFCCVEGCSA-N 457.531 5.097 0 40 JKAB C[C@H](c1nnc(SCc2nnc(-c3cc4c(s3)CCCC4)o2)n1-c1ccc(F)cc1)N(C)C 9716490 VGFBMFDSAGCPJT-CQSZACIVSA-N 484.626 5.312 0 40 JKAB O=C(Nc1ccccc1)C1CCN(Cc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)CC1 9726552 GVSFRDINQHFKCC-UHFFFAOYSA-N 479.005 5.156 0 40 JKAB COc1ccc(-c2nc(C(=O)N3CCCC[C@H]3c3nc4ccccc4s3)cs2)cc1OC 9818961 OXGHGBZIYFJHCE-SFHVURJKSA-N 465.600 5.804 0 40 JKAB CCc1ccccc1Nc1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccccc12 9829935 ZOOGOSAGNCTVJX-UHFFFAOYSA-N 457.559 5.033 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(OCc3ccc(F)cc3)cc2)n2ncnc2N1 9906980 AOZCAQBGKXSMOX-XMMPIXPASA-N 489.938 5.577 0 40 JKAB CCC(=O)Nc1ccc(C(=O)Nc2ccc(-c3nc4cc(C(=O)c5ccccc5)ccc4[nH]3)cc2)cc1 10109766 LCASWAFFLFYKGA-UHFFFAOYSA-N 488.547 6.062 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)C)cc3)cc2)c1 10364404 MQVUIJMGUIATAD-UHFFFAOYSA-N 450.604 5.799 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(C)c(C)n(Cc3ccccc3)c2NC(=O)c2ccco2)cc1C 11692096 MYBVGYYHDPGOIZ-UHFFFAOYSA-N 462.571 5.448 0 40 JKAB O=C1/C(=C/C=C/c2ccccc2)N=C(c2ccccc2)N1c1nc2cc(Cl)c(F)cc2s1 12375765 SSTMXJUPWLEKNY-WAYKPHQQSA-N 459.933 6.480 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCc2sccc2[C@@H]1c1cccs1 12526319 UGXQZACCMLTOPP-HSZRJFAPSA-N 480.636 5.398 0 40 JKAB c1ccc(-n2cc([C@@H]3Nc4ccccc4-c4nc5ccccc5n43)c(-c3cc4ccccc4o3)n2)cc1 12604483 OPCNMVPUKYHYNI-WJOKGBTCSA-N 479.543 7.275 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Br)cc3)nc3sc4c(c3c2=O)CCC4)cc1 12650533 YEFXFFHUTNXWMW-UHFFFAOYSA-N 483.456 6.299 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)Nc3ccc(F)cc3)cc2c1 12707164 MAVZEXMHKWANCA-UHFFFAOYSA-N 463.940 6.117 0 40 JKAB O=C(Nc1cccc(Cl)c1)N(Cc1ccccc1Cl)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12711049 QMXMHNIEUXDZLX-UHFFFAOYSA-N 496.350 5.798 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)c2ccccc2S1 12758918 XFKNVJZYJOJFCS-GOSISDBHSA-N 476.627 5.596 0 40 JKAB CC(C)(C)[C@H]1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3c(-c3cccs3)c2C1 12855819 ZFAXPTWDEPBDMK-HNNXBMFYSA-N 464.631 7.128 0 40 JKAB COc1ccc(CN(CC(=O)Nc2cc3c(cc2Cl)OCO3)[C@H](C)Cc2cccs2)cc1 12921446 KFSHSPYEWBVSES-MRXNPFEDSA-N 472.994 5.211 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2ccccc2C)C(=O)c2ccco2)cc1OC 13026286 GEVSUEAKUXPKBA-HHHXNRCGSA-N 490.600 5.090 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC 13026925 FBTOXMWMSKHJAO-RUZDIDTESA-N 462.546 5.052 0 40 JKAB CSc1ccc2c(c1)N(C(=O)CN[C@H](C)c1ccc(Cl)c(Cl)c1)c1ccccc1S2 13074168 KKCHAGPWKGJCTK-CQSZACIVSA-N 475.466 7.195 0 40 JKAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nnc(-c2ccccc2)c2ccccc12 13112385 YIBCVQAFRLQGEE-UHFFFAOYSA-N 476.989 5.139 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)o2)cc1 13115235 HJZFFMPVHOCHEN-UHFFFAOYSA-N 461.543 5.215 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](C(C)(C)C)C3)c(OC)c1 13134203 OOTMHXUPTJIETO-KRWDZBQOSA-N 476.573 5.199 0 40 JKAB CC(=O)Nc1sc2c(c1C(=O)O[C@H](C)C(=O)Nc1ccc(Oc3ccccc3)cc1)CCCC2 13141648 KASNAJSYMVBPGY-MRXNPFEDSA-N 478.570 5.562 0 40 JKAB CCCC[C@H](CC)[C@@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)[C@H]2ON1c1ccccc1 13513365 VEZFHJVGNZZXTO-KTEAYJLESA-N 450.579 5.370 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)c1 13844263 CRIQBMJOYITGMW-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCCOc3ccc(Br)cc3)n2)cc1 14019947 BCYOPMYDYIKKMP-UHFFFAOYSA-N 488.407 5.006 0 40 JKAB O=C(CN[C@@H](c1ccccc1)c1cccs1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 14112796 SALDOPYVZCPIMV-SANMLTNESA-N 485.565 5.047 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c1 14153466 VXFJOZNDNBXXQK-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)Nc1ccccc1C(F)(F)F 15186464 NSLQZXFZOQMIPX-UHFFFAOYSA-N 468.406 5.855 0 40 JKAB COc1ccc([C@H](c2c[nH]c3ccccc23)N(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 15835483 ZZRWDOALCQDRAD-RUZDIDTESA-N 460.530 5.064 0 40 JKAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(O)cc1 15911126 UFUXQBRPYJZDEL-UHFFFAOYSA-N 462.575 5.486 0 40 JKAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1 15919790 VWUPCKVHDWVYGT-OAHLLOKOSA-N 480.389 5.080 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(Cl)c(Cl)c4)o2)N3)C1 15946197 OIEATIVOZJJHLW-FPTDNZKUSA-N 489.468 8.285 0 40 JKAB C=C/C(=C\C=C(/C)Cl)NC(=O)NCc1cccc(CNC(=O)Nc2ccc(Cl)cc2)c1 16136503 UCBMPFAIDKAVIG-YVUGBWANSA-N 459.377 5.673 0 40 JKAB COc1cc(CNCCc2ccc(F)cc2)cc(Br)c1OCc1ccccc1F 16195858 DKTHAWYTMNOECW-UHFFFAOYSA-N 462.334 5.647 0 40 JKAB O=C(O)c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 16477675 NKASEPUDQJXBMZ-UHFFFAOYSA-N 459.354 5.337 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4cccc5ccccc45)c3)nc2c1 16610747 MJMGHAMGXBIHEW-IBGZPJMESA-N 450.538 7.179 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1c(Cl)cccc1Cl 16789191 TUJDPXBLAZVBGN-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c1C 19932344 VCSFCOWZWPFBGW-GOSISDBHSA-N 472.994 5.472 0 40 JKAB COc1ccccc1/N=c1\oc2c3c4c(cc2cc1C(=O)Nc1ccccc1OC)CCCN4CCC3 20237245 KHTSLGJZXAZPCD-GCUVURNUSA-N 495.579 5.634 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)cc3)nc2c1 20353292 ZBWWWIRVKYDSBD-GOSISDBHSA-N 487.625 6.922 0 40 JKAB CC(C)C[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccccc1 20488870 JGZNPYAVMGEYPK-DHLKQENFSA-N 499.032 5.200 0 40 JKAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1C 20529908 NPTSTVBRELDSOO-IBGZPJMESA-N 454.617 5.248 0 40 JKAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12 20675133 HVXGNLFMKPUFQO-CLJLJLNGSA-N 483.568 5.744 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCC(c2nc3ccccc3o2)CC1 20721170 FKROAEIGPGRYCT-FQEVSTJZSA-N 454.324 5.077 0 40 JKAB Cc1nn(-c2ncccn2)c2c1[C@H](c1cccc(OCc3cccc(Cl)c3)c1)SCC(O)=N2 20736020 QDKTYPUJKJIXMN-QFIPXVFZSA-N 477.977 5.627 0 40 JKAB CCOc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 22074157 KMAFQZYFVXMJAK-KRWDZBQOSA-N 474.826 6.931 0 40 JKAB Fc1ccc(COc2ccc(Br)cc2CNn2c(-c3ccccc3)n[nH]c2=S)cc1 22110126 UYLDEWYPOCMUOL-UHFFFAOYSA-N 485.382 5.832 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cccc(OCc2ccc(Cl)cc2Cl)c1 22110843 XUSNWYZNLOOYOE-UHFFFAOYSA-N 487.412 6.246 0 40 JKAB COCCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccc(Cl)cc1 22144220 GEZKRDJEVVJSIM-UHFFFAOYSA-N 495.830 5.047 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22428106 LOWQAENCSUCCPQ-RUZDIDTESA-N 450.604 5.075 0 40 JKAB COc1ccc(-c2nn(-c3nc(-c4ccccc4)cs3)c(-c3ccc(OC)cc3)c2C)cc1 22535650 GPUMBHVBZONGFP-UHFFFAOYSA-N 453.567 6.655 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nn3c(C)nnc3SCc3ccccc3)o2)cc1Cl 22574844 XJNFFNGWHMBANJ-ACCUITESSA-N 464.978 5.884 0 40 JKAB O=C(Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)C1CCN(C(=O)c2ccc(F)cc2)CC1 29013240 QZQGPVBOGHKOLO-UHFFFAOYSA-N 477.483 5.459 0 40 JKAB Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)C(c1ccccc1)c1ccccc1 32610208 CLHRIHSJUBCPIQ-UHFFFAOYSA-N 479.502 6.326 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1 32622867 RNVDITLMDXCOQV-HSZRJFAPSA-N 468.981 5.122 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(/Cl)c1ccccc1)Nc1ccccc1Br 32690910 XGJWRQCVIKZILT-MEDLQYOTSA-N 493.168 8.614 0 40 JKAB O=C(NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1sc2cc(F)ccc2c1Cl 32797092 RSTITYFPFNZAPY-UHFFFAOYSA-N 463.243 5.339 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2coc(-c3cccs3)n2)c1 32876567 UHBSBIFRNLZNTB-UHFFFAOYSA-N 479.583 5.073 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)Nc5ccc(F)cc5F)cc4s3)cc(=O)n2o1 33267269 VAECPKFHRWHMTA-UHFFFAOYSA-N 499.524 5.420 0 40 JKAB C=CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4ccc(CC)cc4)C(=S)N=C3O)c2C)cc1 33566988 VRTPUFXFALYLGD-KOEQRZSOSA-N 485.609 5.893 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)cc3C)c(Br)c2)cc1 33670285 YGBVCQJOXRBULV-UHFFFAOYSA-N 483.406 6.094 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc5cc(Cl)ccc5o4)cc3)sc2c1 33777618 VLGUMYGSUNHXPM-UHFFFAOYSA-N 465.987 6.797 0 40 JKAB O=C(CSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1)Nc1ccc(Cl)cc1F 33796847 VPWPIPLBCGZKIM-MTJSOVHGSA-N 483.927 5.734 0 40 JKAB Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)cc1C 33850738 JWLRYYPMSLHMJA-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Br)c2)cc1Cl 34828936 IMZCXULQJFFKMQ-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(F)cc3F)cc1)=NCC2 34903138 TVVSEXMEZRAOEI-UHFFFAOYSA-N 451.473 5.214 0 40 JKAB CCCCc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)cc1 35042962 CALSTQHYOPJPFH-JCMHNJIXSA-N 481.415 7.134 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c(C)c1 38754362 YYRJKLOFBDTTHH-XHCCPWGMSA-N 479.045 6.222 0 40 JKAB CNC(=O)c1ccc(CN(C(=O)/C=C/c2ccc(-c3ccccc3Cl)s2)C2CC2)cc1 40059701 ABWNDALMSLIBMP-FYWRMAATSA-N 450.991 5.633 0 40 JKAB Fc1ccc(CSc2ncc(-c3ccc(Cl)c(Cl)c3)n2-c2cccc(C(F)(F)F)c2)cc1 44087864 DZUWNNWJDJEWLR-UHFFFAOYSA-N 497.344 8.296 0 40 JKAB Cc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(C)c1 44900842 JEOTWVMCYGITIB-ZWKOTPCHSA-N 483.461 5.029 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CN[C@H](C)c1ccccc1 58135398 MMVXRLOGHRXDSV-QGZVFWFLSA-N 451.954 5.199 0 40 JKAB CC(C)(C)OC(=O)N(CCCNC(=O)c1cc(C2CC2)nc2ccccc12)Cc1cccnc1 59332621 BSVKHFUGPWMTDV-UHFFFAOYSA-N 460.578 5.064 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)ccc1Cl 59559208 BXXDGIPRUJTVBH-UHFFFAOYSA-N 484.427 5.642 0 40 JKAB COc1cc(/C=C/C(=O)OC(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 62715658 RZLXGJAEFBPICU-FNORWQNLSA-N 474.178 6.308 0 40 JKAB Nc1c(-c2nnc(SCc3ccc(Cl)cc3)n2Cc2ccco2)sc2ncccc12 64370110 YWRVIHJHFBGJSX-UHFFFAOYSA-N 453.980 5.724 0 40 JKAB CSc1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1 64558240 KADGYWZIQYFQCZ-DEOSSOPVSA-N 493.650 6.172 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4cccc(C(F)(F)F)c4)nccn3n2)cc1 67290237 RPZWSUMYKWWVIP-UHFFFAOYSA-N 472.492 5.545 0 40 JKAB c1ccc(C(c2ccccc2)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1 68581739 GPCDDINPJQHICL-UHFFFAOYSA-N 486.658 9.250 0 40 JKAB C[C@@H](COC(=O)[C@H](C)c1ccc(-c2ccccc2)c(F)c1)c1ccc(-c2ccccc2)c(F)c1 68605514 LGFXUQRYSFMSGQ-LEWJYISDSA-N 456.532 7.749 0 40 JKAB CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72215131 QTNZALPHFGRRKU-KNQAVFIVSA-N 473.639 5.456 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc2c(c1)OCO2 96335926 ZAWLVJBJHKZATC-NFBKMPQASA-N 496.302 5.360 0 40 JKAB C[C@H]1CCCCN1C(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 101191753 QOWDZCORUJVAOD-GMXVVIOVSA-N 477.350 5.382 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3ccccc3)s/c(=N\c3ccccc3)n2Cc2cccnc2)cc1 101425159 OAOSCUHDLYNREI-YCNYHXFESA-N 476.605 6.453 0 40 JKAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c12 103648344 ZSYCZESWPLIUAA-HDICACEKSA-N 457.567 5.290 0 40 JKAB COc1cccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)Cc2ccccc2)c1 104165476 NTLACRSBMNVMGO-LJAQVGFWSA-N 466.581 6.730 0 40 JKAB O=C1S/C(=C\c2ccc(I)cc2)C(=O)N1Cc1ccc(Cl)cc1Cl 106699194 GHLXUVWFGOHECH-CHHVJCJISA-N 490.149 5.835 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1OC 106715764 JWBFJXXXRYJSPQ-PXNMLYILSA-N 458.750 5.901 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)C1 123272026 MOCXVMUOQCSGGF-RAKQTIKBSA-N 458.727 7.464 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Oc2ccccc2Cl)cc1 138963290 CSKKQOMQIXJPSR-UHFFFAOYSA-N 487.339 5.686 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@H]([C@@H](C)C5=NC[C@@H](C)CC5)[C@@]4(C)CC[C@@H]32)C1 169587322 DQCWPGBLFVRMDS-KJDDGVSPSA-N 497.720 6.546 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c2ccccc2O1 222742201 OIRYUBGYIZDNJN-DEOSSOPVSA-N 484.662 5.372 0 40 JKAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222987484 DSQVRDAJNUTBIR-OYHNWAKOSA-N 483.461 5.294 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 223084705 XPGUKKXKYVSMQT-JOCHJYFZSA-N 468.638 5.059 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 223180540 ITYOLVMZOOVCPL-AREMUKBSSA-N 495.088 5.658 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)c(C)c1 223183953 IXRJIWNEJJOWML-IRXDYDNUSA-N 495.845 5.122 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 223280508 BUCGOJOPRLKRAU-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 223373709 UGPCTARVIWUWQX-OAHLLOKOSA-N 471.812 5.359 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1C(C)C 223389241 LBFSXDZXCNDTHM-RBUKOAKNSA-N 493.069 5.059 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 223485707 BXOCUGREYKLUQU-LVXARBLLSA-N 463.021 5.437 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 223608902 FBJNNUKIIMAECO-NRFANRHFSA-N 465.421 5.404 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 223713985 CKSOAFBCEHDNCU-WXVAWEFUSA-N 492.660 5.863 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 223818548 DSQZNQGYIUAIQH-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 223875463 DSQNDAZQJFXZFA-MRXNPFEDSA-N 465.421 5.223 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 223944316 LMWVKRANILGJLA-OAQYLSRUSA-N 487.830 6.052 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1c1ccccc1 224180865 XZOSWPCRCGSTQC-XZOQPEGZSA-N 476.399 6.281 0 40 JKAB COc1ccc(N(CCCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 224186386 PPMGEGXMMJQUSZ-UHFFFAOYSA-N 496.673 5.348 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 224281048 ZOBBSIJNZOSXMK-VWLOTQADSA-N 464.650 5.538 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)c1 224314110 KVXFRBFPNLWDMT-WDYNHAJCSA-N 474.633 6.819 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 224349566 RATKZIDGSGBCLZ-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1Cl 224458411 FGSQEKQMWFNJGJ-GOTSBHOMSA-N 483.399 6.495 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccc(Cl)cc1 224505007 OZEKDLJPYNJNCK-UHFFFAOYSA-N 484.301 7.242 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 224716199 GCXMYAUSSGYAHJ-GOSISDBHSA-N 484.584 5.618 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224830541 KOPNYJYCOYQHDD-RRPNLBNLSA-N 499.640 5.138 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225221754 OMNAWTLDASUOFY-IBGZPJMESA-N 471.439 5.166 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1 225232664 RGMNVUDXBGQVGS-MRXNPFEDSA-N 497.886 5.528 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N1CCS/C1=C/c1csc(NCc2ccccc2)n1 225256042 NVELDOYJCVGYHS-YBFXNURJSA-N 462.427 6.250 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 225274815 NURPPQIMVSFQHD-HSZRJFAPSA-N 479.423 5.931 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 225286071 ZFGHQYANMGCLRQ-HHHXNRCGSA-N 477.048 5.829 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCc3ccc(Cl)cc3Cl)c2)cc1 225307080 SIKJRSXYAUFSIK-UHFFFAOYSA-N 471.453 7.009 0 40 JKAB Cc1nc(-c2cccc(NC(=O)c3cn4c5c(cc(Br)cc5c3=O)C[C@H]4C)c2)cs1 226094427 AJBWIRVPHFWBDG-GFCCVEGCSA-N 480.387 5.565 0 40 JKAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257274384 NKVGVOSBVGUHJF-HSZRJFAPSA-N 455.533 5.410 0 40 JKAB CCCn1ncc(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c1C 257285282 PGLAWZSPPNHCPV-UHFFFAOYSA-N 488.676 5.311 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@@H](Cc2ccc3cnccc3c2)C1 257304112 SKDCJFIIEOJUQT-QHCPKHFHSA-N 470.544 5.284 0 40 JKAB COc1ccc(CN(Cc2ccc(C(C)C)cc2)C(=O)COc2c(Cl)cccc2C(=O)O)cc1 257308307 TWGQOHNPCOTUDJ-UHFFFAOYSA-N 481.976 5.778 0 40 JKAB COc1ccccc1C(=O)N1CCC(COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)CC1 257313360 USBVNCRBZIDCSN-UHFFFAOYSA-N 499.051 5.361 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1 260919538 MAXHSIYNCAUCFF-MQNAVGNWSA-N 453.995 5.455 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)N[C@H](C)c2ccccc2)c(C)c1 408572889 AJJMYICHUQYQFW-GOSISDBHSA-N 488.975 5.111 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3c(C)cccc3C)cc3cc(Cl)ccc32)cc1C 408578646 LFZOXMQMSSAJOD-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB CC(C)c1cc(I)ccc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 408594180 GRJNZIFDZCMFIZ-UHFFFAOYSA-N 493.197 5.848 0 40 JKAB CCOc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)ccc1OCc1cccc2ccccc12 408633876 MRABWGFSQAEFIP-PKAZHMFMSA-N 497.572 7.177 0 40 JKAB Cc1ccccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408644343 SQICTONELIOGEO-QGZVFWFLSA-N 465.347 5.541 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408647231 WSQMAVKCUFAELH-AWEZNQCLSA-N 475.759 6.431 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1C 408675975 MJCOFDSXHCGTHS-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1C 408677317 CLGAJUWYXKQZPY-SFHVURJKSA-N 472.994 5.472 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408681732 IMDGZJJMXFSCJX-WZBLMQSHSA-N 475.759 5.011 0 40 JKAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1 408697121 HPAQTTCJEAWBIF-UHFFFAOYSA-N 452.297 5.281 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)c1 408750480 NQVDBQDZCMBQSR-UHFFFAOYSA-N 477.567 5.286 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)c(OC)c(Br)c3)S2)cc1 408790717 RCRAZXRPUQPWDN-LZOLKVDOSA-N 498.240 5.382 0 40 JKAB Cc1ccc(COc2ccc(/C=C3\SC(=O)N(c4ccccc4)C3=O)cc2Br)cc1 408812170 BPPPRPNQFSBFNA-HMAPJEAMSA-N 480.383 6.577 0 40 JKAB Cc1ccc(C2=N/C(=C/c3cc(Br)ccc3OC(=O)c3cccc(C)c3)C(=O)O2)cc1 408839085 MTSAIZNWFYTDCF-KGENOOAVSA-N 476.326 5.630 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1C 409015186 OEKNQNRTHMXZQN-UHFFFAOYSA-N 482.787 5.412 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3F)n(-c3ccc(CC)cc3)c(=O)c2c1C 409109493 GAWXRXHSACZRBI-UHFFFAOYSA-N 495.645 6.140 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCc1ccc(Cl)cc1 409109784 LJFAXBJPQWUGLQ-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB CCOc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCc1ccccc1Cl 409110041 QCJBMEHSMSHTFQ-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(Cc3c(F)cccc3Cl)c12 409142625 ALWJIKXJJXULMY-JJFYIABZSA-N 470.997 6.737 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)c2)o1 409182598 NEKSWPWNOKHXJR-UHFFFAOYSA-N 452.677 5.515 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O)c1ccccc1 409227226 YFKXOUVDDFYERQ-WPWMEQJKSA-N 479.557 6.338 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2)C1=O)Nc1ccc(F)cc1 409243678 ZLLMHAFNXJYKDJ-LPYMAVHISA-N 496.947 5.733 0 40 JKAB COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1Cl 409408742 DPPNEYNXWMGFHO-UHFFFAOYSA-N 458.967 5.327 0 40 JKAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cc(-c2ccccc2)nc2ccccc12 606422491 WXPBFUPJVNUDDP-UHFFFAOYSA-N 498.561 6.824 0 40 JKAB CC(C)Cc1cc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)on1 643567281 XSZZFGDPGNAROI-IZZNHLLZSA-N 472.633 5.364 0 40 JKAB O=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccc1C(F)(F)F)CCOCCO2 643583013 GIQBOVRHMSRROE-UHFFFAOYSA-N 485.502 5.406 0 40 JKAB O=C(Cc1ccc2c(c1)OCO2)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 1615135066 DMWOEFQMUXPCNF-UHFFFAOYSA-N 462.590 5.084 0 40 JKAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1ccc(F)cc1Cl)CCOc1cccc(c1)C2=O 2037980955 ONASQNASSHDNHJ-SQJMNOBHSA-N 475.004 5.021 0 40 JKAB COc1ccc2c(c1)OCCN(Cc1ccccc1Cl)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985859 YVLJETDNOWMCEP-JWQCQUIFSA-N 487.040 5.033 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc(Br)cc1 646563 OXTAVKXIYACBIH-UHFFFAOYSA-N 474.327 5.717 0 40 JKAB Cc1ccc(-n2nnnc2-c2cnn(-c3ccc(Cl)c(Cl)c3)c2-c2cccs2)cc1 721398 RLIPKIKJLZQVRS-UHFFFAOYSA-N 453.358 5.859 0 40 JKAB CC(=O)Nc1ccc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)Nc2ccc(C)cc2)c2ccccn2)cc1 722294 ALKWEIMMLQBODZ-MUUNZHRXSA-N 492.579 5.371 0 40 JKAB O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1cc(I)ccc1Cl 855717 RNZPPNFGIMCZNK-UHFFFAOYSA-N 475.673 5.400 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 888172 OADWIAMGCUKORX-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(c2ccccc2)c2ccccc2)Cc2ccco2)cc1 892265 GTJJWCRRFHITEV-UHFFFAOYSA-N 460.555 5.144 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)/C=C/c2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 902100 WWMVBCNSXJGLIZ-LECGRMGRSA-N 493.654 5.615 0 40 JKAB COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 925363 CGCMFWGJKJINGX-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB CCOc1ccc2[nH]c(=O)c(-c3nc4ccc(Cl)cn4c3NCc3ccc4c(c3)OCO4)cc2c1 1330461 LENVALQXDRVPLL-UHFFFAOYSA-N 488.931 5.236 0 40 JKAB O=C(Nc1cccc(Cl)c1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335937 XVDDHBGOGJXUDZ-UHFFFAOYSA-N 493.922 5.326 0 40 JKAB Cc1ccc(NC(=O)N(Cc2ccccc2)Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 1339778 ZKJSEDYFQXMLHK-UHFFFAOYSA-N 458.587 5.406 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 1352910 ORTHATDZKFRXNJ-UHFFFAOYSA-N 475.932 5.453 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(-c3ccc(OC(C)=O)cc3)cs2)cc1 1413645 PEBUVUCWEMMRAO-UHFFFAOYSA-N 459.449 5.616 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1857785 GKWGIKWQZHUUKD-MDZDMXLPSA-N 475.759 6.560 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3C)c3cc(C)cc(C)c3n2)cc1 2079766 MDVHTFMBIIXHIP-UHFFFAOYSA-N 475.386 6.850 0 40 JKAB COc1cccc(-c2nc(C(=O)NCCc3ccc(Cl)cc3)cc3c2[nH]c2ccccc23)c1OC 2117646 RRZHIRBMQHYJCC-UHFFFAOYSA-N 485.971 6.026 0 40 JKAB biogenic CCCC[C@@H](CC)CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(C)c2)C1=O 2155160 PMOXYJGEPHCCRY-PRRYLYCMSA-N 457.618 5.378 0 40 JKAB biogenic c1ccc2c(c1)C/C(NN/C1=N\c3ccccc3Sc3ccccc3C1)=N/c1ccccc1S2 2187366 MOCVJVJANDQQFB-UHFFFAOYSA-N 478.646 6.956 0 40 JKAB CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(CCc2ccccc2F)c2nc3ccccc3nc12 2206252 DGHJDWMEGBHHQG-GOSISDBHSA-N 461.585 5.493 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2ccc(OC)cc2)cc1 2232764 WQLQSVKWHIAMCF-UHFFFAOYSA-N 463.534 5.456 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)CCc4ccccc4)nn32)cc1 2407034 KVBDBTQBUWADOO-RPWUZVMVSA-N 453.546 5.004 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cccc(-c2cc3ccccc3oc2=O)c1 2417524 QCKAULMEIIGATR-UHFFFAOYSA-N 476.463 6.660 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2432253 HTNGVNJPVRJVGS-OAQYLSRUSA-N 480.973 6.058 0 40 JKAB COc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1 2637831 HEXRELMUHWTSEB-GOSISDBHSA-N 478.662 6.486 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(C)(C)C)cc1 2642694 OHTNRUOACDIKAK-UHFFFAOYSA-N 452.576 5.070 0 40 JKAB Cc1ccc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(C)C)cc1 2663064 BJNYVKKWTXMUOH-IBGZPJMESA-N 462.402 5.818 0 40 JKAB Cc1ccc([C@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCC(Cc3ccccc3)CC2)cc1 2667941 BOOVKYNGARUIJD-GDLZYMKVSA-N 498.692 7.563 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1ncnc2sccc12 2679469 HMKOPKKNTHMFKH-UHFFFAOYSA-N 455.586 5.327 0 40 JKAB CC(C)c1ccc(-c2csc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccnc3)n2)cc1 3229582 ZUUABPFWKIQRAG-CCEZHUSRSA-N 491.620 6.833 0 40 JKAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCc4cc(C(C)=O)ccc4OC)nnc23)cc1 3280348 DSWDQAUQUHKGNF-UHFFFAOYSA-N 484.581 5.099 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)c(Cl)c1)N1C(=N2)C(O)=Nc2ccccc21 3289946 BPRAJYXGVMRGRJ-JOCHJYFZSA-N 474.351 6.729 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)Nc1ncc(Cl)cc1Cl 3293601 LCIGCSDJWZOXTJ-UHFFFAOYSA-N 486.742 6.053 0 40 JKAB C[C@@H](OC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)Nc1ncc(Cl)cc1Cl 3302390 KHKFEHKCIYELSE-CQSZACIVSA-N 488.396 5.952 0 40 JKAB Cc1cccc(Nc2nc3cc(C)c(C)cc3nc2NS(=O)(=O)c2cccc(Cl)c2)c1 3309668 ULLCOKZVYIXLIV-UHFFFAOYSA-N 452.967 5.753 0 40 JKAB COC(=O)c1c(N)n(-c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)c2nc3ccccc3nc12 3322001 NAJPEBPBFLXAQK-UHFFFAOYSA-N 466.541 6.032 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)cc1 3326840 KZVCWZHCQYDWKY-UHFFFAOYSA-N 468.431 6.243 0 40 JKAB CCc1ccc(N(C(=O)Cc2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3s2)cc1 3350064 AQBDNEUIJBSCLG-UHFFFAOYSA-N 462.571 5.792 0 40 JKAB Clc1ccc(COc2cccc(CNc3ccc(-c4nc5ccccc5s4)cc3)c2)cc1 4081947 SCTLUAVPDNBWIC-UHFFFAOYSA-N 456.998 7.808 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)Oc2ccccc2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 8439928 BFVBODSCHNUSKY-UHFFFAOYSA-N 477.538 5.901 0 40 JKAB COc1ccc([C@@H](Nc2nnc(C)s2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 8453401 LHKOIKCERUGXAD-QFIPXVFZSA-N 467.487 6.317 0 40 JKAB CCOc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc(OCC)cc4)cs3)c3ccccn23)cc1 8611758 NHDSGYALJLFMQN-UHFFFAOYSA-N 483.593 6.340 0 40 JKAB Cc1cccc(CCN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)c1 8672172 QVKGSHBYUGSZDC-HHHXNRCGSA-N 475.658 5.256 0 40 JKAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccc(CC)cc3)c2=O)cc1 8768531 SGHKEGWYXDWJOL-UHFFFAOYSA-N 469.585 5.386 0 40 JKAB CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)c1 8810570 XDGSZLAIPHLMKC-UHFFFAOYSA-N 481.332 5.388 0 40 JKAB C[C@H](Sc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)C(=O)NCc1ccco1 8824942 PLDRMZBBQYBFCM-HNNXBMFYSA-N 490.972 5.995 0 40 JKAB O=C(CNC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 8825102 UFDIGNYMZGGALB-UHFFFAOYSA-N 476.747 5.268 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1 8832327 KOXWRILDBMCUFE-UHFFFAOYSA-N 452.938 6.032 0 40 JKAB CC(C)(C)c1cc(CCC(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)cc(C(C)(C)C)c1O 8855605 PWZADENFXLVUKR-OAQYLSRUSA-N 480.697 5.644 0 40 JKAB Cc1cc(OCC(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)cc(C)c1Cl 8899142 LPCSGFHJYNBNEH-UHFFFAOYSA-N 475.759 7.089 0 40 JKAB COc1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3)nc2c1 8899499 MPDJDKUQEVOUMQ-UHFFFAOYSA-N 479.319 7.323 0 40 JKAB Cc1cc(C)c(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)c(C)c1 8921249 WWUXPGAINDTPLS-HHHXNRCGSA-N 492.413 5.424 0 40 JKAB CC(=O)Nc1cccc([C@H](C)N(CC(=O)N[C@@H](C)c2cc3ccccc3o2)Cc2ccccc2)c1 8987143 WWEQMKHAIVLBEG-SFTDATJTSA-N 469.585 5.832 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cc4ccc(C)cc4nc3Cl)C2)cc1 9007756 HCQOFSHKBCGXRD-RUZDIDTESA-N 476.001 6.045 0 40 JKAB O=C(c1ccccc1Nc1cccc(C(F)(F)F)c1)N1CCC(c2nnc3ccccn23)CC1 9117980 PTRHVKYUSKHBGL-UHFFFAOYSA-N 465.479 5.512 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9217357 GEUFGJFVDDSDPU-WOJBJXKFSA-N 495.668 6.198 0 40 JKAB CCc1ccc(-c2nc(C(=O)OCC(=O)Nc3ncc(Cl)c(C)c3Cl)cs2)cc1 9223318 TVTBWLPCVZZJGV-UHFFFAOYSA-N 450.347 5.178 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 9227713 KVFYGPBWIHDLMH-QFIPXVFZSA-N 450.604 5.311 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(Cl)c2)cc1 9238030 STMNOVCYVVNIRG-RTWAWAEBSA-N 477.977 5.005 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(Br)cc1 9345355 MEVWMGAZRXMWHU-UHFFFAOYSA-N 488.798 5.271 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)N2CCC[C@@H]2c2cccs2)c1 9389708 GKHNGVAOGKQMFU-HXUWFJFHSA-N 452.601 5.465 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc(Cc2ccc3c(c2)OCO3)c1C 9390656 DXTCMCFPGHBDCM-UHFFFAOYSA-N 463.964 5.520 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2Cc2ccco2)C2(CCCC2)Cc2ccccc2-3)cc1 9488602 TUCRQGMSKXBRJU-UHFFFAOYSA-N 468.622 6.520 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(-c2ccncc2)nc2ccccc12 9491744 QRIAMTWWFHJJTN-UHFFFAOYSA-N 486.597 5.032 0 40 JKAB COc1ccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)C(=O)c4cc(C)c(C)cc4C)nnc23)cc1 9496227 DVSYWWSDKWBZON-IBGZPJMESA-N 498.608 5.331 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(O)c2)n2nc(-c3cccc(Cl)c3)nc2N1 9637951 HBDPMXDPYBHBPK-QFIPXVFZSA-N 457.921 5.232 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)NC3CC3)c3ccccc3)n2C2CCCCC2)cc1 9643497 NIOCHZTYWFPZPI-QHCPKHFHSA-N 462.619 5.571 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2cccc(O)c2)cc1 9679306 KIOFNWXXMVGFFB-RUZDIDTESA-N 453.498 5.017 0 40 JKAB O=C(CSc1cccc2cccc(Cl)c12)OCc1nc2sc3c(c2c(=O)[nH]1)CCC3 9684359 MASZXUBQEOBAGM-UHFFFAOYSA-N 456.976 5.115 0 40 JKAB CCOC(=O)C1CCN([C@H](c2cccc(F)c2)c2c(NC(C)=O)sc3c2CCCC3)CC1 9971613 CLDKSZAZIURUJZ-HSZRJFAPSA-N 458.599 5.089 0 40 JKAB C[C@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1CCC(c2nc3ccccc3o2)CC1 9984659 APHCZWHNLKMUPT-GFCCVEGCSA-N 452.769 5.995 0 40 JKAB C[C@H](C(=O)c1ccc(Cl)cc1)[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 10058844 XTIJWSQFVXZPRZ-MYYSRTQBSA-N 484.777 5.356 0 40 JKAB CCCOC(=O)c1cc(NC(=O)c2cccc3c(Br)cccc23)ccc1N1CCOCC1 10059854 QDTBIEAPRKDHQB-UHFFFAOYSA-N 497.389 5.258 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)c3cnn(C(C)C)c3n2)c(C)o1 10205111 ILPRPKNCYCSOQG-UHFFFAOYSA-N 457.534 5.034 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(NS(=O)(=O)c2ccccc2)c1 10315075 XFDIZWYHVXNPSL-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1C 10336196 JQSFSIINNCPXJN-UHFFFAOYSA-N 487.021 5.934 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(N3CCCC3)n2Cc2ccco2)cs1)c1ccccc1F 11429728 BAIUYQWXVFPQFF-UHFFFAOYSA-N 498.609 5.092 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3nc(CC)c4c(c3c2N)CCCC4)sc2c1CCCC2 12249698 UNXMLMRHXWTHGR-UHFFFAOYSA-N 483.659 5.689 0 40 JKAB COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1c(-c2ccccc2Cl)noc1C 12250887 WGQGTUWSIITYMY-UHFFFAOYSA-N 459.893 5.274 0 40 JKAB O=C(C[C@@H](Sc1ccc(Cl)cc1Cl)c1ccccc1)c1ccc(Br)cc1 12340678 XVQSORJMSSMCTF-OAQYLSRUSA-N 466.227 7.862 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4ccc(OC)cc4)cc3n2)cc1 12353754 FIVJOBFPAJGDBK-UHFFFAOYSA-N 464.953 5.443 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3ccccc3)(Oc3ccccc3)C(C)(C)C)ccc21 12524609 VPLLVNSKNKBPAB-UMSFTDKQSA-N 466.565 8.765 0 40 JKAB CC(=O)c1ccccc1OCCSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccccc1 12546117 YPSGSCMJMXGKTQ-LJQANCHMSA-N 450.608 5.188 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)CCCc1nc3ccccc3s1)CC2 12681602 MCXGWDFUDWEUIV-SANMLTNESA-N 478.639 5.872 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)Sc1nnc(N3CCCCC3)n1C1CC1)oc1ccccc12 12698207 VUQGJGXRNQMKOY-INIZCTEOSA-N 491.617 5.631 0 40 JKAB O=C(Nc1ccccc1Cl)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12710893 RSZADCCCEWVQKR-UHFFFAOYSA-N 461.905 5.145 0 40 JKAB Cc1nc(CSc2ccc(C(=O)Nc3nc(CN4CCC[C@H](C)C4)cs3)cc2)cs1 12797423 XLBFSPCSAQDLNK-HNNXBMFYSA-N 458.678 5.685 0 40 JKAB CCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1nn(-c2ccc(Cl)cc2)ccc1=O 12860993 KKQBGSDYUFCJLB-UHFFFAOYSA-N 480.037 5.754 0 40 JKAB CC(=O)N(c1nc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cs1)c1c(C)cccc1C 12977215 IZUBYJZKJVFBIN-GRSHGNNSSA-N 486.380 6.096 0 40 JKAB CCC[C@H](CNC(=O)COc1cccc(C(=O)NCc2ccccc2)c1)c1ccc(Cl)cc1Cl 13028275 GXPWKXWQDPXSGA-OAQYLSRUSA-N 499.438 6.002 0 40 JKAB CN(Cc1ccc(Cl)cc1Cl)Cn1nc(-c2ccc(Cl)cc2)n(C[C@@H]2CCCO2)c1=S 13072600 NEZHAVKXRKHRTA-IBGZPJMESA-N 497.879 6.310 0 40 JKAB CC(C)(C)C(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1C(F)(F)F 13098876 NICXVNPEJRBNER-UHFFFAOYSA-N 453.917 6.314 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)C[C@@H]1Sc2ccccc2NC1=O 13119659 WTINBEZJFCDXEB-DEOSSOPVSA-N 468.582 5.001 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494982 JMGNZVNFKFMHIV-DEOSSOPVSA-N 476.600 5.261 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)Cc1cccs1)c1cccc2ccccc12 13497771 UNTUJQAPWGVSEL-HHHXNRCGSA-N 469.610 5.672 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13499286 QNAIOQLOQGAEFE-QHCPKHFHSA-N 450.631 5.254 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 13499662 NDEPJAXMHFDXOP-VWLOTQADSA-N 488.636 5.449 0 40 JKAB CCCCN1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 13635399 KNHGZAGQJFKZGN-GDLZYMKVSA-N 470.617 5.459 0 40 JKAB CN(C(=S)NCCCN1CCOCC1)[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 13690478 MCRVSVRNRBHWBE-NTKDMRAZSA-N 492.516 5.489 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)c(Cl)c2)cc1OC 13777293 IQCWCJRRMCDPEN-GBXCKJPGSA-N 455.341 6.253 0 40 JKAB COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1c(Cl)cccc1Cl 13895561 KLUNWMYFTFKBAB-SNWHFVAUSA-N 474.472 7.276 0 40 JKAB Cc1noc(C)c1COc1ccccc1C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 14095489 HDCUAZILJUFSCM-UHFFFAOYSA-N 474.586 5.138 0 40 JKAB CC(C)N(Cc1nnc(-c2ccccc2Br)o1)C(=O)Cc1cccc2ccccc12 14095490 OGEOCEUMYYERBF-UHFFFAOYSA-N 464.363 5.632 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2CN(C)C2CCCCC2)ccc1Cl 14140179 SAWKPYXMJZZDOF-UHFFFAOYSA-N 492.085 5.387 0 40 JKAB CCc1cccc(C)c1NC(=S)NC(=O)c1cc(Br)cc(Br)c1OC 14274317 NVZVTJWIKQGUOT-UHFFFAOYSA-N 486.229 5.218 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1 14274462 CMCIWSIYRFUBSQ-UHFFFAOYSA-N 496.858 5.537 0 40 JKAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1cccc2ccccc12 15911106 FQSIVXBMLKKQKK-UHFFFAOYSA-N 496.636 6.933 0 40 JKAB O=C(NCCC(c1ccccc1)c1ccccc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 15962499 YNMHNIMIIZIQRI-UHFFFAOYSA-N 461.005 5.531 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1 16046214 KADHTSUTZRENNB-BUHFOSPRSA-N 460.477 5.048 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)c(Br)c2)cc1 16323120 ANWQTSPCFKPYFV-UHFFFAOYSA-N 451.364 6.251 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(-c2nc3ccc(C)cc3s2)c1 16348783 OQUBGBKOCKMODY-UHFFFAOYSA-N 468.003 6.061 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)ccc3o2)cc1 16692011 JYFQOUMKTANNHX-UHFFFAOYSA-N 459.571 6.144 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(O)c2)n2nc(SCc3ccccc3)nc2N1 17243276 ATWOJGWRFZRNDR-QHCPKHFHSA-N 469.570 5.204 0 40 JKAB CSc1ccc(Cl)c(C(=O)NC[C@]2(C)CCC[C@@]3(C)c4cc(C(C)C)ccc4CC[C@H]23)c1 17703896 NOZXVYCVTKLPLQ-PKXQUSJVSA-N 470.122 7.626 0 40 JKAB biogenic,in-vitro Cc1cccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccc(Cl)cc2)c1 17859257 LUQPSCJHWKQHNN-HDICACEKSA-N 455.027 5.778 0 40 JKAB COc1cccc(/C=C/c2cc(-c3cccc(OC)c3OC)nc3cc4c(cc23)OCO4)c1OC 18197258 PPJXTZVZBFEKKQ-VAWYXSNFSA-N 471.509 5.835 0 40 JKAB ClC1=CC[C@H]2CN(CN(CCN3C[C@H]4CC=C(Cl)C[C@H]4C3)Cc3ccccc3)C[C@H]2C1 19324673 KUGQIPDYEXNCQQ-NAVOZUGXSA-N 460.493 5.375 0 40 JKAB O=C(c1ccc(Oc2ccccc2)cc1)[C@H]([C@@H](c1ccccc1)N1CCCCC1)N1CCCCC1 19366128 SXPCWCDTYMFJNW-IHLOFXLRSA-N 468.641 6.743 0 40 JKAB O[C@@H](CSCc1ccc(Br)cc1)[C@@H](O)CSCc1ccc(Br)cc1 19625377 XBCISJRHBNJRHB-ROUUACIJSA-N 492.298 5.100 0 40 JKAB Cc1cccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c1C 19856427 JIUDOLVDNYCXBR-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 19933749 FMTSYJMOOVBUJP-HSZRJFAPSA-N 494.682 5.451 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2c(Cl)cccc2Cl)N(C)S(=O)(=O)c2ccccc2)cc1 19935991 BHDUHVJSZNUMPM-NRFANRHFSA-N 493.412 5.393 0 40 JKAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 20020441 IEXNSBHXYRMXMV-INIZCTEOSA-N 491.034 5.119 0 40 JKAB Cc1ccc([C@H](C)NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 20034677 JRGZMGNPRNPQJQ-SFTDATJTSA-N 466.603 5.128 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](CC)Oc3ccc(C)c(C)c3)cc2)cc1 20329583 LCHMBJRLMWIRHJ-VWLOTQADSA-N 482.602 5.299 0 40 JKAB c1ccc(C(c2ccccc2)N2CCN(c3nc4ccccc4c4nc(-c5cccnc5)nn34)CC2)cc1 20377126 HYGIXKPOTQJUNG-UHFFFAOYSA-N 497.606 5.251 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(OCc4ccccc4)cc3)sc2c1 20411437 RBLPCOWEUSOSMC-UHFFFAOYSA-N 460.555 6.085 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cc5ccccc5o4)c3)oc2cc1C 21579008 SRBVJLYQQLTEFL-UHFFFAOYSA-N 455.539 6.293 0 40 JKAB Cc1ccc(C2=N/C(=C/c3cc4ccccc4nc3Sc3ccc(Cl)cc3)C(=O)O2)cc1 21596655 HZABFYYGRPRZKS-HZHRSRAPSA-N 456.954 6.692 0 40 JKAB COc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1 22076690 UZQRWZUKFOLVLX-UHFFFAOYSA-N 460.799 6.288 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)cc4)cc3n2)cc1 22714283 RYPANYONRZHIFQ-UHFFFAOYSA-N 478.394 5.590 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2s1 22746818 NEZXZNHYYCNQNN-UHFFFAOYSA-N 488.638 5.680 0 40 JKAB Cc1sc2nc(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nc(N)c2c1C 22922013 LRYHNZOFCFBSJV-UHFFFAOYSA-N 479.600 5.076 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CCSCc1cn2ccccc2n1 24989324 PKSULQMHLZCREA-UHFFFAOYSA-N 481.625 5.469 0 40 JKAB O=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)NC(c1ccccc1)c1ccccc1 25424910 BTTDDCLOJJDUPS-UHFFFAOYSA-N 481.983 6.175 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3ccccc3Cl)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209292 CLCBQKBXOLAOQB-UHFFFAOYSA-N 499.057 6.721 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3nc(CN4CCC[C@@H](C)C4)cs3)c3c(C)noc3n2)c(C)o1 28847825 TXBAQONBYDKYEX-CYBMUJFWSA-N 465.579 5.349 0 40 JKAB COc1ccc([C@@H](C)NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1OC 30758369 YTIOTBURIUOCHO-CQSZACIVSA-N 450.373 5.020 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)sc2c1 32118569 DTPGKHUOOOLVKQ-UHFFFAOYSA-N 482.856 6.182 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)oc2c1 32126691 XUKGARLBLWNJDV-UHFFFAOYSA-N 489.340 5.480 0 40 JKAB CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@H]1O[C@@H]([C@@H](C)C(=O)O)CC[C@H]1C 33836779 HSZFOQSMGNAIJM-WRBMMLJTSA-N 465.634 6.213 0 40 JKAB CCOC(=O)C1=C(C)N2C(=NC3=C(C[C@@H](C)C/C3=C\c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)S1 33860965 FRVQCCCBFWYKDX-CEFMLESCSA-N 492.591 6.987 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)c3)nn12 34713728 ZYDKLKRZVRRORZ-UHFFFAOYSA-N 491.429 5.157 0 40 JKAB COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1Br 34967218 OZFSZLDDZHPHAV-XVNBXDOJSA-N 494.754 5.795 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccc(C(F)(F)F)c2)N2C[C@@H](C)C[C@@H](C)C2)c1C 36405665 YIYHGBBJAPVMAK-VBURHUQHSA-N 490.591 7.296 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1ccccc1Cl 57487878 OQTKZXONQQUQPE-UHFFFAOYSA-N 462.383 5.485 0 40 JKAB Clc1ccc(-c2nc3nc(-c4ccccc4)nc(N4CCN(CCc5ccccn5)CC4)c3o2)cc1 61997362 VSBJXNGSWLZTTA-UHFFFAOYSA-N 497.002 5.365 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N[C@H](c1ccccc1)c1ccc(Br)cc1 62588293 AMPNDCJFCHLMCF-AZGAKELHSA-N 475.386 5.619 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)NCc1ccc(F)cc1Cl 67216766 PQTUJGWPEDFXCF-UHFFFAOYSA-N 494.400 5.302 0 40 JKAB C[C@@]12Oc3ccc(Cl)cc3[C@@H](NC(=O)N1C1CCCCC1)[C@H]2C(=O)Nc1ccc(Cl)cc1 72333219 ZEJILYCWBVYOMB-IMSXRSKXSA-N 474.388 5.756 0 40 JKAB O=[S@](c1ccccc1)c1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 77292574 RQFZUKGPRWEUHC-DLLPINGYSA-N 471.409 6.315 0 40 JKAB in-vitro CCOC(=O)c1ccc(NC(=O)NC2C[C@H]3CC[C@H](C2)N3C(=S)Nc2ccccc2Cl)cc1 100434000 DRUFRSWWYKBWNK-RTBURBONSA-N 487.025 5.031 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)C(=O)[C@@H](C(=O)c1ccccc1F)[C@H]1OC(=O)c2ccccc21 102964401 YRDZXMGIXPRCGR-GJZUVCINSA-N 473.500 5.176 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@H]3C[C@@H]4CC[C@@H]3C4)ccc2N2CCCCC2)cc1 103050133 FTDNBAPYDSAPNP-NJDAHSKKSA-N 497.661 5.251 0 40 JKAB CCCCNc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)s1 104330871 XXZMLYRWCUGFLL-RCJRTFCZSA-N 497.646 5.851 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(Br)c1OCc1cccc(Cl)c1 107032317 LIQFSJXVBGAOGZ-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB O=C(COc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1Br)Nc1ccccc1 108085577 JMLAHSLNQKUXOW-UHFFFAOYSA-N 480.189 6.386 0 40 JKAB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)[C@@H](C)CC)C2=O)cc1OC 110708172 YIQKWHZBHCVCQF-VPSNWOHLSA-N 493.691 6.135 0 40 JKAB CCCC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCC)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1NC(C)=O 118920903 JRXLFNJQTLWQPW-UHQCUQEDSA-N 487.681 5.488 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2ccccc2Cl)cc1 216335543 UEQMYQOWOFMGIL-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222539204 YAKYPNBEYSROAR-MUUNZHRXSA-N 486.656 5.403 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)N[C@H](C)CC)cc1OCC 222546058 QKRAZKKQZMPLMG-BWKNWUBXSA-N 498.664 5.147 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 222607326 ARTHWBJFOBBHND-NRFANRHFSA-N 451.007 5.044 0 40 JKAB Cc1ccccc1CN(C(=O)CCCSc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)(C)C 222708295 BVTIOUJXCIWVAN-LJQANCHMSA-N 461.071 5.853 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223123312 IHFKRFYBUPTWJG-DEOSSOPVSA-N 469.412 5.660 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 223133450 COHSLYZWPWRQMB-SANMLTNESA-N 460.643 5.253 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 223259969 BFGDFHZJLUMYJN-NVQXNPDNSA-N 460.643 5.334 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 223311376 SVRBLWRNOLEOIL-SHQCIBLASA-N 472.629 5.237 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 223317279 COTQNIRDBWHPEQ-QFIPXVFZSA-N 477.070 5.304 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 223324342 ATPVCOGVNLKQII-QHCPKHFHSA-N 487.021 5.120 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 223515194 BGWIHRPOUZLUBD-FQRUVTKNSA-N 497.466 6.091 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(OC)c2)cc1 223828498 NKKVOCXWWRNGFR-CLJLJLNGSA-N 470.598 5.457 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223831125 BIMRGJUEGRMVPR-WDYNHAJCSA-N 490.632 6.601 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223990726 PMQUFKAXJONCBP-LOSJGSFVSA-N 498.564 5.175 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224033737 JROMEIBQJHMNHX-HSZRJFAPSA-N 461.071 5.339 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)ccc1NC(=O)C(C)C 224112426 YBPIMYNKVIGDDD-KAYWLYCHSA-N 495.652 5.952 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224151937 RXRWEYWPANGFJE-QHCPKHFHSA-N 493.500 6.093 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224264729 IJOKVYHYFZSXMV-NRFANRHFSA-N 467.462 5.479 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1cc(C)cc(C)c1C 224280578 VNXMVOHIIQZPOV-UHFFFAOYSA-N 479.620 7.042 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 224364642 UGOYVGRZQKFXMX-HSZRJFAPSA-N 457.014 5.202 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2Cl)cc1 224411415 KXLQJGJVSIVGBW-UHFFFAOYSA-N 476.985 5.953 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 224490463 MKRBYPLXKVBELP-JOCHJYFZSA-N 465.396 5.541 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3cccc4ccccc34)c2)cc1 224633437 AHKXCAJTBOTJEA-UHFFFAOYSA-N 469.537 6.247 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224694218 YLPFXAXEBIRKSU-QFIPXVFZSA-N 466.622 5.029 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224783425 SYJOCXBYQBIYAO-MUUNZHRXSA-N 472.629 5.155 0 40 JKAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 224795441 FEMJZNRIGWHWFO-QFIPXVFZSA-N 474.667 5.144 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224809709 VPNLAYNKUXHKEX-SSEXGKCCSA-N 498.711 6.390 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Cl)c1 224863883 OKEYMPXEYHJSOV-XZOQPEGZSA-N 481.408 6.062 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224876793 QRNZLDSLIPWKOV-DQEYMECFSA-N 490.032 5.474 0 40 JKAB CC[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C)c1ccc(OC)c(OC)c1 224899126 FEHADJXLFUEKEP-YVUGPFRESA-N 464.587 5.112 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)o2)cc1 224913472 BWPRPOUAQYMLMX-UHFFFAOYSA-N 496.950 7.715 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Oc4ccccc4)cc3)o2)c(OC)c1 224934206 FJMMFYSSQMQWGS-UHFFFAOYSA-N 492.531 7.070 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)cc1 225056055 LFULGFIHMPQTIP-CLJLJLNGSA-N 498.608 5.515 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 225118498 LXGAKJZYODWKAI-SJORKVTESA-N 495.845 5.122 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 225210533 PJSNAQFGURPNCR-DEOSSOPVSA-N 475.004 5.423 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1C 225265753 JJVSHCTTYQKDCS-FTJBHMTQSA-N 489.645 5.069 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 225312471 NFKQZZBPZPUANO-MUUNZHRXSA-N 472.629 5.239 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C)cc1 225325848 WFTKVFXGQVJVBX-RUZDIDTESA-N 468.663 5.352 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225613072 IFGZKWLJKYCUCJ-VFNWGFHPSA-N 469.840 5.911 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225676043 BKFGWUPHAMOCAJ-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 225742104 BDAXHZQNMSPDDT-AVRDEDQJSA-N 479.448 5.711 0 40 JKAB COCCOc1ccc(NC(=O)C2(C)COC(c3ccc(Cl)cc3)OC2)cc1C(F)(F)F 225954236 PYSWDGBCKPXVDS-UHFFFAOYSA-N 473.875 5.074 0 40 JKAB CC(C)Oc1ccc(CN(CC(=O)O)C(=O)CCn2c(C3CCCCC3)nc3ccccc32)cc1 257208112 BKUZBXPBYXMWHG-UHFFFAOYSA-N 477.605 5.375 0 40 JKAB O=C(O)CN(CCc1ccc(Cl)cc1)C(=O)CCn1c(C2CCCCC2)nc2ccccc21 257255698 KIMZWJCAADWHFM-UHFFFAOYSA-N 467.997 5.283 0 40 JKAB CCN(CCCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3OC)c2)CCCO1)Cc1ccccc1 257343472 ZTECTRDOXSSCBM-HKBQPEDESA-N 486.656 5.482 0 40 JKAB Clc1cc(NCc2ccccc2OCc2ccc(Br)cc2)ccc1Br 408557579 OWHMOSDWWYLVGS-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C 408609603 PGXMMVVQIKNJFF-UHFFFAOYSA-N 486.593 6.457 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 408610242 OMBXOIDNPWYXBM-UHFFFAOYSA-N 468.937 5.375 0 40 JKAB CCCc1nc(S/C(=C\c2cn(Cc3cccc(Cl)c3)c3ccccc23)C(=O)O)n[nH]1 408631643 KWYYZOJCDGTFLW-NDENLUEZSA-N 452.967 5.631 0 40 JKAB COc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)cc1 408638913 VDZGUGFKGUEKAY-IFMALSPDSA-N 487.552 5.272 0 40 JKAB Cc1ccc(C)n1N(CC(=O)c1ccc(Br)cc1)C(=O)c1ccc(Cl)c(Cl)c1 408679325 DTLUSENUUPWQFG-UHFFFAOYSA-N 480.189 5.836 0 40 JKAB CCOc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccccc2)cc1 408696593 CLMAGOPNEXBXIH-UHFFFAOYSA-N 461.905 5.026 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1Cl 408698549 NZGYTOHIAQOZPC-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2cccc(Cl)c2)cc1C 408699557 UUBOENGXZYINSS-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4cc(C)ccc4C)C(=O)[C@@H]23)cc1 408731987 NTUVJLNETGZMIF-HQVUIPKPSA-N 493.559 5.142 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1 408749315 FQHNDYLHEDMUCQ-UHFFFAOYSA-N 459.423 7.456 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(Br)cc2)C1=O 408806893 CCKHNZOGBBEHIW-AWKYKOFISA-N 456.429 6.503 0 40 JKAB COc1c(Br)cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)cc1Br 408991263 PZLLRCQYYQRQOY-UHFFFAOYSA-N 484.213 5.866 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccccc3)c(OCC)c2)C1=O 409056890 FDGAVFMQFFUUKP-ZHZULCJRSA-N 490.419 6.263 0 40 JKAB CCOc1cc(OCC)c(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Br 409097598 MNZKIYATFCTMHW-AUWJEWJLSA-N 456.258 5.758 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(I)c1OCc1ccccc1F 409121144 YQGKMLBTOMKLOS-UHFFFAOYSA-N 491.344 6.247 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(Cl)c1C 409172056 BHOGRAOIRGWZKX-UHFFFAOYSA-N 473.042 6.001 0 40 JKAB CCc1ccc(C(=O)COC(=O)c2ccc(C)c(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c2)cc1 409181701 GFFOWILRPVEFOE-UHFFFAOYSA-N 496.346 5.705 0 40 JKAB COc1ccc(-c2nc(NC(=O)CC[C@@H](O)c3ccccc3)sc2-c2ccc(OC)cc2)cc1 409207774 ZSTWTHJQQRNDTO-HSZRJFAPSA-N 474.582 5.947 0 40 JKAB O=C(O)c1ccc(COc2c(Cl)cc(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2Cl)cc1 409241146 JADJNCMPJKNINY-CIAFOILYSA-N 497.334 5.364 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Br)c1O[C@@H](C)CC 409246205 GKDQSJPBSNMYQC-VLURKWGBSA-N 472.401 5.098 0 40 JKAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409255979 MXKMDJCONSTFPR-YCWQJBQDSA-N 493.651 6.765 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)CC1 409364822 MJDNDYKHLMYNGB-YBFXNURJSA-N 479.385 5.548 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1c(C)cc(C)cc1C)S(=O)(=O)c1ccc(SC)cc1 409408849 DRELKHADHLAMTA-UHFFFAOYSA-N 498.670 5.566 0 40 JKAB O=C(O)c1ccc(CN(Cc2ccccc2)C(=O)c2ccc3c(-c4nccs4)noc3c2)cc1 585091799 QYRREOGUKFYNIV-UHFFFAOYSA-N 469.522 5.492 0 40 JKAB CCOc1ccccc1-c1cc(-c2ccc(OC)cc2OCC(=O)O)nn1Cc1ccccc1OC 585265184 XZANHYBRYQLYMG-UHFFFAOYSA-N 488.540 5.145 0 40 JKAB Cc1ccc(Cl)c(-c2ccc(CC3(C(=O)N(C)C4CCN(C)CC4)CCOCC3)cc2)c1F 643550291 BXHHZCUOMHLIOU-UHFFFAOYSA-N 473.032 5.346 0 40 JKAB CC(C)CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CCC(C)(C)C)CCCCCO2 643575853 QWQXFPSSWZWXGL-UHFFFAOYSA-N 464.694 6.464 0 40 JKAB CCN1CCCCCN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583340 QBOAVYUTZAHPLF-MHZLTWQESA-N 484.640 5.394 0 40 JKAB CN1CCCCCCN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583427 TWNODJLVHUVKTJ-NDEPHWFRSA-N 498.667 5.784 0 40 JKAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)Cc2ccccc21 2037912821 OCBWPZJBTWMNBP-PZTLYNKJSA-N 467.698 5.192 0 40 JKAB Brc1c(OCOc2ccc3ccccc3c2Br)ccc2ccccc12 2362803860 VNRDAYBASBVIEF-UHFFFAOYSA-N 458.149 6.933 0 40 JKAB COc1ccc(-c2nc(N(C(=O)CCc3ccccc3)c3cccc(OC)c3)sc2C)cc1 643372 WAPZZLDJXHDQMP-UHFFFAOYSA-N 458.583 6.433 0 40 JKAB COc1ccc(NC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)c(OC)c1 653921 OGNMMNRJZLVQET-UHFFFAOYSA-N 482.871 5.400 0 40 JKAB CCSc1nnc2c(n1)O[C@@H](c1c(Cl)cccc1Cl)N(C(=O)CC)c1ccccc1-2 684638 DVTKRIZXWUNUQV-FQEVSTJZSA-N 461.374 5.792 0 40 JKAB Cc1cccc(C(=O)N[C@H](NC(=S)Nc2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 836704 KBWILCBUDJSXOA-OAHLLOKOSA-N 451.206 5.061 0 40 JKAB O=C(CSc1nnc2ccc3ccccc3n12)Nc1ccc(-c2nc3ccccc3s2)cc1 1099197 WGPHKSJXLMDIMT-UHFFFAOYSA-N 467.579 5.890 0 40 JKAB CCOc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCC(C)CC2)cc1 1298096 JJAIEKCBLMIITK-DEOSSOPVSA-N 452.620 6.430 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3c(F)cccc3Cl)cc12 1825633 YNJKCOOSUVLZKT-UHFFFAOYSA-N 454.881 6.657 0 40 JKAB biogenic COc1ccc(-c2cc(C(=O)Oc3ccc(C)cc3-n3nc4ccccc4n3)c3ccccc3n2)cc1 1828884 AXZQXQLNXUMIDC-UHFFFAOYSA-N 486.531 6.172 0 40 JKAB O=C1S/C(=C\c2cccc(Br)c2)C(=O)N1CNc1cc(Cl)ccc1Cl 2066251 UMLQEMQUMYEHBP-CHHVJCJISA-N 458.164 5.862 0 40 JKAB CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 2093004 DDWKTZKGFQOCIU-FQEVSTJZSA-N 451.519 5.367 0 40 JKAB biogenic COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 2204021 DPKGEIXMQSGTHG-HSZRJFAPSA-N 450.560 6.156 0 40 JKAB CC(C)(C)C(=O)Nc1ccc2nc(SCC(=O)c3ccc(Br)cc3)sc2c1 2210436 YSKUNTOJBHINMJ-UHFFFAOYSA-N 463.422 6.018 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@H]3c2ccc(Cl)cc2)cc1OC 2224525 XYMKQUXTLNOTIE-FTJBHMTQSA-N 486.959 5.470 0 40 JKAB Nc1c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc2n1-c1ccc(F)c(Cl)c1 2248997 MNXXEIITROHTDI-UHFFFAOYSA-N 480.330 5.532 0 40 JKAB CC1(C)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc2N1C(=O)c1ccc(Cl)cc1 2297552 OODNYYFFGBLONK-UHFFFAOYSA-N 473.787 6.619 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1 2362497 HOCHIVQYLCATKB-UHFFFAOYSA-N 492.988 5.495 0 40 JKAB CC(C)CO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2384167 ONVCWDWTUOKPNJ-LHXZUMEBSA-N 464.590 7.263 0 40 JKAB O=c1c2cc3c(nc2nc(SCc2ccc(Cl)cc2)n1-c1cccc(Cl)c1)CCCC3 2395926 WCKLVVCWUVGMHD-UHFFFAOYSA-N 468.409 6.259 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C(C)(C)C 2444555 BXHBEQWWWVVZJM-UHFFFAOYSA-N 459.015 5.559 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl 2638672 ISLWUSPUXVAINZ-MHZLTWQESA-N 480.995 5.813 0 40 JKAB Clc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccccc2)cc1 2640696 MXTPGGWTMFGYNH-UHFFFAOYSA-N 459.962 5.989 0 40 JKAB Cc1cc(C)cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)c1 2722299 TVMIYDDRUFRUOH-UHFFFAOYSA-N 466.990 5.372 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)c(OC)c1 2738699 WAIDXRHDMFNHCT-UHFFFAOYSA-N 453.325 6.478 0 40 JKAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)C1 2799686 GFEIGPCFLRGGCC-OPAMFIHVSA-N 467.532 5.821 0 40 JKAB O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccccc1OC(F)F 3278820 NLZLUXUAVGHSTA-UHFFFAOYSA-N 477.916 6.029 0 40 JKAB CCOc1cc(/C=C/C(=O)Nc2ccc(N(C)C)cc2)ccc1OCCOc1ccc(F)cc1 3285129 QWTNFASCYNSYQW-OMCISZLKSA-N 464.537 5.400 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccccc2Cl)cc1 3290700 IJBIUGDOAJBRHW-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB COc1cc2c(cc1NC(=O)c1cc3c(C)nn(-c4ccc(F)cc4)c3s1)oc1ccccc12 3295030 KNOUMCCHPDQCSC-UHFFFAOYSA-N 471.513 6.695 0 40 JKAB CCc1cc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2cc1OCc1ccc(Cl)cc1Cl 3308049 KSFNPFVCCPVJJX-UHFFFAOYSA-N 473.327 7.481 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)c1ccccc1 3342127 PMPQQURGYUQDKR-UHFFFAOYSA-N 473.907 6.582 0 40 JKAB CCOc1cc(/C=C/C(=O)Nc2nc(-c3ccccc3)c(C)s2)ccc1OCc1ccccc1 3352343 MBSGRULDODZIIJ-BMRADRMJSA-N 470.594 6.748 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OC 3769138 NFRIWKOEVFLQQL-HSWQHBDASA-N 466.386 6.416 0 40 JKAB Cc1ccc([C@H]2C3=C(N=c4s/c(=C\c5c[nH]c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1 3772291 UHHIPNYCDVXEKQ-FUFNRSNVSA-N 473.601 5.108 0 40 JKAB CCCC[C@H]1C[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@H]3C[C@H]3CCCC)c(C)c2)cc1C 4017638 CARRQEJFTYOYJF-FATVKVNYSA-N 460.662 7.500 0 40 JKAB CCCOc1ccccc1NC(=O)c1ccc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2c1 6500921 MMFYSDUGQUEPNP-UHFFFAOYSA-N 489.553 5.376 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1 8439995 QJGSIZPHEQMGCA-UHFFFAOYSA-N 496.485 7.349 0 40 JKAB CC(C)Cc1ccc([C@H](C)C(=O)Nc2cccc(NC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)n2)cc1 8452394 DEZPWQUIJOJRMR-GOTSBHOMSA-N 485.672 6.963 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(OCc5c(Cl)cccc5Cl)ccc34)c(=O)oc12 8790440 SDVWAGHKAZKQDI-UHFFFAOYSA-N 495.314 6.461 0 40 JKAB biogenic Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)NCCCCCC(=O)O)c(C)c4cc23)cc1 8790513 MDKHJHRKUTVPQK-UHFFFAOYSA-N 461.514 5.127 0 40 JKAB biogenic O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1cccc2c(Cl)cccc12 8832144 FSIRNDIKORFAAL-UHFFFAOYSA-N 451.284 7.346 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C)C(=O)Nc1ccc(Oc2ccccc2)cc1 8895827 MXXLDRYCWMCGGZ-INIZCTEOSA-N 450.589 5.379 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)COc1ccc(C2CCCCC2)cc1 8899119 BIUCFFRDSLRBKV-UHFFFAOYSA-N 474.988 7.522 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1cccc2ccccc12 8923650 WLPQHPRKWCFHRD-MHZLTWQESA-N 476.359 6.154 0 40 JKAB COc1ccccc1CN1CC(=O)N2C[C@@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8952466 WZLMKHWKBLIACN-LGGPFLRQSA-N 499.998 5.062 0 40 JKAB biogenic O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1CCN(Cc2c(F)cccc2Cl)CC1 9063715 KCYGGXWNVBCXOF-UHFFFAOYSA-N 473.375 6.776 0 40 JKAB Cc1ccc(C)c(CSc2nc(-c3ccccc3Cl)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116453 HMFPZKRDEHRXIO-UHFFFAOYSA-N 490.028 6.598 0 40 JKAB Cc1cc(OCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)c(C)c(C)c1Br 9190074 BKVCDXNTWGTZSW-UHFFFAOYSA-N 472.383 5.240 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1 9228291 NZXREUSXARFHEU-UHFFFAOYSA-N 497.667 5.036 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9295256 OSRBFRRDIZMVMK-FGZHOGPDSA-N 495.967 5.047 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)Nc1cccc(F)c1 9309210 WTYVGYICGKPWBH-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1 9309321 FCBPJLGBSANDBJ-UHFFFAOYSA-N 479.989 5.792 0 40 JKAB COCCNC(=O)CSc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 9377166 OOGBOEKEQNTVOJ-UHFFFAOYSA-N 477.611 5.070 0 40 JKAB O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc(Oc2ccccc2)cc1 9403961 GSXQAJOOCPLIOG-UHFFFAOYSA-N 459.552 5.951 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(NC(=O)c4cccs4)cc3)n2)cc1 9595376 DLUZRVNXSCTDEI-UHFFFAOYSA-N 476.583 5.012 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NCc1ccc(Cl)cc1Cl 9632310 SXSGWLCUUVPJAN-UHFFFAOYSA-N 473.385 5.302 0 40 JKAB O=C(CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)N1CCc2ccccc21 9634782 GOLHVBYXXBQZIM-UHFFFAOYSA-N 470.579 5.695 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N[C@H](c1ccc(F)cc1)c1cccs1 9641467 MWLINYYTDIGUIP-HXUWFJFHSA-N 470.620 5.540 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)[nH]c1-c1ccc(Cl)cc1)NC[C@@H]1CCCO1 9674102 PKGDHLIYHACWDQ-SFHVURJKSA-N 462.402 5.438 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 9707861 OILFBVXIYCDNCX-UHFFFAOYSA-N 467.860 5.054 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)Nc2ccnn2C2CCCC2)nnc1-c1cccnc1 9716555 BYKODVBRLJFAOB-UHFFFAOYSA-N 487.633 5.495 0 40 JKAB COc1ccc(CNc2nnc(SCC(=O)N3CC[C@@H](C)Sc4ccccc43)s2)cc1 9862223 LNAJPSORQPHSRE-OAHLLOKOSA-N 472.661 5.168 0 40 JKAB Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Cl)c4Cl)ccc3o2)c1 9892157 SCFMBPUIBGNOOD-UHFFFAOYSA-N 456.354 6.237 0 40 JKAB O=C(O)c1cc(NCc2ccccc2OCc2ccccc2Cl)ccc1N1CCOCC1 9892658 NTRJKWBIKLVELD-UHFFFAOYSA-N 452.938 5.066 0 40 JKAB Cc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)n2)cc1C 10337503 WJEVODADJGDUGJ-UHFFFAOYSA-N 490.050 5.120 0 40 JKAB O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)N1CCc2ccccc21 10449075 NZGWZLBTUWWCSA-UHFFFAOYSA-N 494.922 5.143 0 40 JKAB CCN(CC)[C@H](CNC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)c1cccc(OC)c1 10917465 HOZKWQQNIHEQBG-JOCHJYFZSA-N 486.037 5.475 0 40 JKAB CCCCC(=O)O[C@@H]1CC[C@H]2[C@H]3CCc4cc(OCc5ccccc5F)ccc4[C@@H]3CC[C@@]21C 11865801 RWTHRPPTMAZWBT-BWSLQLBASA-N 464.621 7.363 0 40 JKAB C[C@@H](c1nnc(SCc2nc3cc(F)c(F)cc3[nH]2)n1-c1ccc(F)cc1)N1CCCCC1 12602724 VBLGWTYWLPNPMU-AWEZNQCLSA-N 472.540 5.400 0 40 JKAB Cc1cc(C2(c3ccc(NC(=S)NC(C)C)c(C)c3)CCCCC2)ccc1NC(=S)NC(C)C 12625604 SAAAPNKUXHCDCB-UHFFFAOYSA-N 496.790 6.943 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Oc3ccc(F)cc3Cl)c2)cc1 12682903 XSLXCPISUBWHGL-UHFFFAOYSA-N 477.941 5.231 0 40 JKAB CC[C@H](c1nnc(SCc2cc3ccccc3nc2Cl)n1Cc1ccccc1)N(C)C 12683185 KNBAXBSOPCBTJO-OAQYLSRUSA-N 452.027 5.833 0 40 JKAB Cc1nc(-c2ccc(CCNC(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)s2)cs1 12767042 JWUBHQWOBUBWDF-UHFFFAOYSA-N 458.008 5.780 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1 12768306 SCCZDAOFRIZXOP-VQTJNVASSA-N 457.599 5.004 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)c1C 12907538 UKQYJRPXNAWFRL-GFCCVEGCSA-N 451.470 5.134 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)n1C1CCCCC1 12915975 GRXBEGOBFVRPJG-XMMPIXPASA-N 492.645 5.151 0 40 JKAB O=C(COc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccc(-c2ccccc2)cc1 12960581 NLGULOBENBBDNM-UHFFFAOYSA-N 481.901 7.273 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)cc2)c1OC 13026055 QJYSYEHOEYNABI-DEOSSOPVSA-N 462.546 5.052 0 40 JKAB CCCn1c([C@@H](Cc2ccccc2)NC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21 13030933 RQIFRIAQFYUQQA-JOCHJYFZSA-N 473.573 5.186 0 40 JKAB CCc1ccc(-n2c(=O)c3ccccc3n3c(=S)n(CN(C)Cc4ccc(C)cc4)nc23)cc1 13070152 IJOCNEJRAAWGNX-UHFFFAOYSA-N 469.614 5.130 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)NCCc1ccc(Cl)cc1 13145476 JJNVIUHOQDCGLA-UHFFFAOYSA-N 466.969 5.178 0 40 JKAB Cc1cccc2cc([C@@H](c3nnnn3C(C)C)N(CCc3ccccc3)Cc3cccs3)c(=O)[nH]c12 13503390 KQKQLPLSLBOBIA-SANMLTNESA-N 498.656 5.300 0 40 JKAB CCc1cc2c(C)cc(C)cc2nc1SCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 13503585 AEYQAVVPZQEHII-UHFFFAOYSA-N 491.081 7.989 0 40 JKAB O=C(NCc1ccco1)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1 13552628 UQSGMHCGLKPRJH-JCMHNJIXSA-N 480.442 5.646 0 40 JKAB C=C1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C/c1cc(Cl)c(OCCC)c(OCC)c1 13557272 IIHQTOTUANOTJB-CMDGGOBGSA-N 471.981 5.614 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 13811032 YGMRUBDKZBFDMU-DNQXCXABSA-N 476.964 6.005 0 40 JKAB CS(=O)(=O)Cc1cccc(C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)c1 14084846 JKOJYQBKCGPYEQ-UHFFFAOYSA-N 460.349 5.038 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 14155786 KQFIGOWMXYHWDF-UHFFFAOYSA-N 471.022 6.353 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1 14279216 PWJRBKLYRQMWNO-UHFFFAOYSA-N 486.399 5.810 0 40 JKAB Cc1noc2nc(-c3cccs3)cc(C(=O)OCc3csc(COc4ccc(F)cc4)n3)c12 14802429 OANWRWMHWUKNGD-UHFFFAOYSA-N 481.530 5.791 0 40 JKAB CCN(CC)CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(C)cc1)CC[C@@H](C(C)(C)C)C2 15946078 PVSVSKMOPLOEHD-GOSISDBHSA-N 455.668 5.740 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)c3cc4ccccc4cc3OC)o2)cc(OCC)c1OCC 16047592 DQJROIZYWTZFPG-UHFFFAOYSA-N 477.517 5.347 0 40 JKAB COc1cc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(Cl)cc2)c(OC)cc1C 16268178 MZDSFFFYYHQGFQ-RUZDIDTESA-N 488.975 5.943 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)cc1I 16347013 JPRYQOLZNNTNFD-UHFFFAOYSA-N 455.255 5.055 0 40 JKAB COc1ccc(-c2nn(CC(=O)Nc3cc(OC)ccc3OC)c(=S)n2-c2ccccc2C)cc1 16769270 ADAXKRXGDURCAO-UHFFFAOYSA-N 490.585 5.043 0 40 JKAB CCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3cc(C)cc(C)c3)n2)cc1OC 16846499 VZZBFOUSRNCPMZ-UHFFFAOYSA-N 499.614 5.314 0 40 JKAB Cc1ccccc1N1C[C@H](c2nc3ccccc3n2Cc2c(Cl)cccc2Cl)CC1=O 16902575 QJJUKTPKYISTIP-QGZVFWFLSA-N 450.369 6.220 0 40 JKAB O=C(C[C@H](C(=O)c1ccccc1)[C@@H](CC(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1 18154547 GKIGXCWKUDRFCY-HNRBIFIRSA-N 474.556 6.531 0 40 JKAB biogenic O=C1C2[C@@H](c3ccccc3)N3CN([C@@H]2c2ccccc2)[C@@H](c2ccccc2)C1[C@H]3c1ccccc1 19318867 RCVDZIWSDINDPY-MIIICYMXSA-N 456.589 6.355 0 40 JKAB ClC1=CC[C@H]2CN(CCN(Cc3ccccc3)CN3C[C@H]4CC(Cl)=CC[C@H]4C3)C[C@H]2C1 19330355 KUGQIPDYEXNCQQ-CJRSTVEYSA-N 460.493 5.375 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 19867507 LYLYKZKFKJELAT-UHFFFAOYSA-N 472.657 5.080 0 40 JKAB O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19942826 SGGSQLJPKMADKG-UHFFFAOYSA-N 474.670 5.830 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)c1 20352819 KRVRFSJEEMIECY-UHFFFAOYSA-N 487.581 5.991 0 40 JKAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1 20453449 XBBXJSJRPKQURG-GOSISDBHSA-N 472.994 5.472 0 40 JKAB C[C@H]1CCCc2sc3nc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)n4ncnc4c3c21 20502269 GDWYRYCIFZPRAR-FQEVSTJZSA-N 494.668 5.690 0 40 JKAB CCCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)cc1OCC 20672330 UYAOXXXKRSHJKR-VWLOTQADSA-N 479.577 5.092 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12 20675829 RMEQXVNEJWKDDZ-SVBPBHIXSA-N 497.595 6.134 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2Cl)CC1 21596090 SJVRQOORPUAYQD-JLHYYAGUSA-N 463.965 5.311 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)o1 26124207 ABXPBHAPBOYLIK-WYMLVPIESA-N 499.368 6.403 0 40 JKAB Clc1ccc(COc2nc(SCc3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)cc1 27028755 JDYQQTGAIYQBDF-UHFFFAOYSA-N 488.827 7.370 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(Br)cc2)oc1NCc1ccco1 27460179 SUWDWPMPLFFWIV-UHFFFAOYSA-N 455.245 5.201 0 40 JKAB O=C(CSc1oc(-c2ccccc2)nc1-c1nc2ccccc2s1)Nc1ccccc1Cl 27562162 XGIYBUBGNOFLLM-UHFFFAOYSA-N 477.998 7.003 0 40 JKAB Cc1cccc(C(=O)N(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)[C@H]2CCS(=O)(=O)C2)c1 27664035 KGZVCNPGNQVPSI-FQEVSTJZSA-N 477.504 5.103 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 30860080 LHBUXELDYYJUGD-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB Cc1ccc(NC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2cccc(F)c2)c(C)c1 32984590 RTAWVOJQTDLIQS-UHFFFAOYSA-N 494.613 6.248 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 33325475 CGPHINGOVZUVKC-GOSISDBHSA-N 479.583 5.016 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(C)c(Cl)c2)cc1OCc1ccccc1 34882786 ZVIHTPRHQMREPE-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB CCCCOc1ccc(Br)cc1/C=C1\C(=O)N(c2ccc(C)c(C)c2)C(=O)N=C1O 34888263 VIJUYYWQDSDLOR-UYRXBGFRSA-N 471.351 5.752 0 40 JKAB CC(C)Oc1ccc(C2=NN3[C@H](c4ccccc4Cl)Oc4ccc(Br)cc4[C@H]3C2)cc1 36352175 GJPWYPVPEYZFJA-NOZRDPDXSA-N 497.820 7.132 0 40 JKAB Brc1ccc(C2=NN3[C@H](c4cccc(Oc5ccccc5)c4)Oc4ccccc4[C@H]3C2)cc1 36493282 DGNFXHUVOGAQKJ-IAPPQJPRSA-N 497.392 7.484 0 40 JKAB Cc1nn(C)cc1-c1ccn(-c2ccc(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)cc2)n1 36617886 NCVVZQANTUCOAW-UHFFFAOYSA-N 493.596 5.542 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(OC)c(Cl)c4)C3=O)c[nH]c12 38166303 VORXALYPDNORSB-OCKHKDLRSA-N 469.950 5.067 0 40 JKAB CC(C)N(C[C@@H]1CCCN(Cn2nc(-c3cccs3)c3ccccc3c2=O)C1)C(=O)OC(C)(C)C 40155460 JNYOTCAJUXGEPX-HXUWFJFHSA-N 496.677 5.440 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccc(OC(F)F)cc1)Nc1cccc(Cl)c1 44088102 FPBQWAWEEFAHMK-UHFFFAOYSA-N 485.943 6.525 0 40 JKAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(C)c(Cl)c2)c1 57222661 VNJDTBIOTVUEFL-UHFFFAOYSA-N 477.992 5.010 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)c1 57317224 CCWVJGFJDNGVEA-NRFANRHFSA-N 487.600 5.087 0 40 JKAB Fc1ccc(C2=CCN([C@H](c3ccc(Cl)cc3)c3nnnn3Cc3ccccc3)CC2)cc1 57613860 QCQGISQRRBMJJS-RUZDIDTESA-N 459.956 5.393 0 40 JKAB aggregator O=C(CCc1c[nH]c2ccccc12)Nc1cccc(C(=O)Nc2ccc(Br)cn2)c1 58166355 BVMRRDDLFPIJSJ-UHFFFAOYSA-N 463.335 5.149 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3cc(Cl)ccc3Cl)n(-c3ccccc3)c(=O)c2[nH]1 67319759 GEWNOFVHHNCRHO-UHFFFAOYSA-N 459.358 5.060 0 40 JKAB CC(C)(C)OC(=O)NCCCC(=O)c1cccnc1N(C(=O)OC(C)(C)C)c1ccccc1 72215846 CKDSRURHPIOYAF-UHFFFAOYSA-N 455.555 5.642 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)C(=O)O 72320125 IAWGZKRQDHPFCZ-QXNDYJJHSA-N 498.748 7.804 0 40 JKAB biogenic,in-vitro CC(C)COC(=O)c1ccc(NC(=O)[C@]23CC[C@@](C)(c4nc5ccccc5nc42)C3(C)C)cc1 100920255 MSCKIBAFIZVYJR-NSOVKSMOSA-N 457.574 5.410 0 40 JKAB CC(C)(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc1 101153901 FWTOXAOGUDVTRJ-IARZGTGTSA-N 476.576 6.188 0 40 JKAB COc1cc([C@@H]2C3=C(O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3nc(C)nn32)cc(OC)c1OC 102621738 SXVPOQJNHLJZHE-NPMXOYFQSA-N 480.952 5.331 0 40 JKAB COc1ccc([C@H]2CC3=Nc4onc(C)c4[C@H](c4cc(OC)c(O)c(OC)c4)C3=C(O)C2)cc1OC 102722978 FELPLUMYEIIRGB-OWJWWREXSA-N 492.528 5.331 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3cccc(C(F)(F)F)c3)[C@H]2C(=O)N1c1ccccc1Cl 102763172 VMZODESNPGWALM-NJYVYQBISA-N 472.850 5.410 0 40 JKAB COc1ccc(OCCOC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(O)cc2)CC3)cc1 103140825 DTWOBKNTOGPVBL-ZZEZOPTASA-N 467.521 5.672 0 40 JKAB CCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OCC)n(CCc2ccccc2)n1 103298862 IFPJNGZYBVNPFF-UHFFFAOYSA-N 470.569 5.884 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 106687839 MIQXNEPEHAYXGT-ZDLGFXPLSA-N 496.368 5.180 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1Cl 106702820 FSBJDAQWAVCNLQ-OYKKKHCWSA-N 479.985 6.473 0 40 JKAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccccc3)[C@@]21C 123350950 UUJIBKBLRCGCFZ-JPSWMKKGSA-N 496.688 6.343 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccc(F)cc3)c3ccc(F)cc3)[C@H]2C(=O)N1c1c(F)cccc1F 169537150 ZZYUIKPCFCGYGT-QXVOXHNYSA-N 475.441 5.667 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 222725352 ZJHZESHTLYRXAR-VWLOTQADSA-N 499.438 5.375 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 223307905 QBGVCCFFUUMUPR-VVFBEHOQSA-N 492.663 6.327 0 40 JKAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223362825 XURPTARQYOBRPH-MBSDFSHPSA-N 495.085 5.511 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 223481359 OUIQQFWYLRBZRB-AJTFRIOCSA-N 460.593 5.231 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 223629410 GMZJCUTYZZZMBZ-VWLOTQADSA-N 499.438 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 223684761 ZJNSEIKEDCBMOG-LXFBAYGMSA-N 474.620 5.622 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223773749 PQDXLCNSAOHLEH-GOTSBHOMSA-N 461.978 5.106 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 223809525 GREZCLLVYZMDLL-DEOSSOPVSA-N 458.643 5.399 0 40 JKAB Cc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 223812559 HTSYLPVZHCTITK-XMMPIXPASA-N 468.641 5.993 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 223901590 BONIXNXLFAJVLT-HNNXBMFYSA-N 451.369 5.151 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 223951481 CWNFZYFXEILYBI-HXUWFJFHSA-N 485.049 5.592 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224109778 ZCYSMCRISFDNCI-AREMUKBSSA-N 497.466 6.011 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224153955 SYWBSOZOQKPEOQ-AREMUKBSSA-N 497.466 6.011 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 224244686 PNEGODQRIAVSDI-RUZDIDTESA-N 499.438 5.539 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)c1 224249714 BLRRKFIEUHLUPF-BJKOFHAPSA-N 499.548 5.224 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 224376215 LASAWESSDMAFCK-CLJLJLNGSA-N 456.590 6.312 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1COc1ccccc1C 224380053 RNTWSFFRCIVNDD-UHFFFAOYSA-N 475.566 6.226 0 40 JKAB Cc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1)S(C)(=O)=O 224644529 RRAMMVXKCIMFKH-UHFFFAOYSA-N 494.657 5.068 0 40 JKAB Cc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224795355 QKJOQOYHYYKTEQ-AREMUKBSSA-N 495.088 5.905 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(Br)cs2)c1 224828172 DSIBAIZZXGUYNX-RTBURBONSA-N 476.421 5.100 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 224833801 MKVNNPFEXBGKKK-XMMPIXPASA-N 493.475 6.040 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1C 224895058 QLFWYLPGEULHQR-IBGZPJMESA-N 475.460 6.019 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)c2ccc(C)c(C)c2)cc1 224944084 NSFBHJHOJKGPAS-UHFFFAOYSA-N 491.657 5.436 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 225159037 SJUNOTHTBMTFAT-QHCPKHFHSA-N 457.014 5.284 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 225282929 SHVIYDRJQTXYBB-MHZLTWQESA-N 493.047 5.584 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)c(C)c1 225318947 NUSZRRJBRDSZOP-VWLOTQADSA-N 487.040 5.292 0 40 JKAB O=C(Cc1ccc(-c2csc(-c3ccncc3)n2)cc1)N1CCC(Cc2ccccc2)CC1 225339752 YGAKMARVXFPYBA-UHFFFAOYSA-N 453.611 5.896 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 225341294 XYNDAJDGNQZVCU-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 225498716 YZRYRPUOMHDCOV-UHFFFAOYSA-N 456.995 5.484 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)c1 225645315 REUGCMCWIHIIPQ-UIOOFZCWSA-N 473.646 5.308 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)c2ccccc2O1 225681555 CJIGATORYUIQNA-RUZDIDTESA-N 492.641 5.917 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1OC 225844878 ZNCHLUAGUAZFLO-ZVTCDHROSA-N 492.641 5.711 0 40 JKAB S=C(NCc1ccccc1Cl)Nc1nc(N2CCCCC2)cc(N2CCc3ccccc3C2)n1 225936942 QPKYACQOSMOJFL-UHFFFAOYSA-N 493.080 5.170 0 40 JKAB CC1CCN(c2cc(Cl)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)n2)CC1 225999693 FNFAPOICSVHIRM-UHFFFAOYSA-N 494.492 5.055 0 40 JKAB O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1c2ccccc2Sc2ccc(Cl)cc21 226363221 CAIPMSCQYOPAPX-UHFFFAOYSA-N 472.780 8.350 0 40 JKAB CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)c4cc(-c5cccnc5)[nH]n4)CC3)C[C@@H]21 257245357 IPCXCQDBIWBANC-GBXCKJPGSA-N 493.007 5.296 0 40 JKAB CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3[C@H](CCCN3Cc3ccc(/C=C/C(=O)O)cc3)O[C@H]21 257335538 YKPNACNUBZFFRY-PHYYKPBBSA-N 477.601 5.465 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4ccccc4Br)C3=O)cc2)cc1 408526430 BIDQSZYAJFITDR-HMAPJEAMSA-N 496.451 7.145 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)o1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408580508 CAEWWBRNIXYMOG-UHFFFAOYSA-N 491.598 5.055 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1Cl 408595203 UGNUONJSUNPLPL-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408596244 RVUOWCQRBADSDS-NRFANRHFSA-N 491.440 5.393 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C)cc2C)cc1 408644494 GGMWVPGLNARKQH-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408644739 SWJHOTZEZMUWRQ-QHCPKHFHSA-N 484.640 6.893 0 40 JKAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1C 408658456 VAQIOPSYRQVUCW-ZOUOIUENSA-N 499.394 5.048 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc2)c1 408670902 JRTLCUJKMNLDMX-UHFFFAOYSA-N 471.296 5.064 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2Cl)cc1 408689495 YHMFFYKTRHQNBY-JOCHJYFZSA-N 495.811 6.253 0 40 JKAB COc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 408921101 SFLCSACDTYOPAE-UHFFFAOYSA-N 492.622 5.521 0 40 JKAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408923386 WXDCJFLFZCOLAK-OQLLNIDSSA-N 472.522 5.021 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 408923438 XUKMGGCLKVPRCQ-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB O=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)Nc1cccc2ccccc12 408976952 HFTONEZLQXBNRZ-UHFFFAOYSA-N 468.520 6.551 0 40 JKAB C[C@H](C(=O)Nc1ccc(F)c(Cl)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409023414 VUTNGRQZKCZBQW-OAHLLOKOSA-N 462.930 5.065 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)N(C)C2=S)cc1 409049438 QVULMFXGSAELHB-JLPGSUDCSA-N 479.001 5.922 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@@]2(O)C(F)(F)F)c1 409096890 FFGITMJJOZETCR-PRCFCKQXSA-N 454.533 5.409 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 409110865 ZDYXOOGZINCAAW-UHFFFAOYSA-N 498.648 6.514 0 40 JKAB COc1cc(CNc2ccc(C)cc2)cc(I)c1OCc1ccc(F)cc1 409121764 XTHHNYOIMGOPLW-UHFFFAOYSA-N 477.317 5.938 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C 409151468 HBVNNHZUVJMICI-UHFFFAOYSA-N 489.439 5.319 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c1 409161945 XKSFMASKSHDOAF-MFKUBSTISA-N 486.593 5.866 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc2)cc1Cl 409167773 NAWXIYPEJLGIOQ-LZYBPNLTSA-N 483.033 6.399 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C(=O)O[C@H](C(=O)c3ccc(C)c(C)c3)c3ccccc3)c2)cc1 409176908 APLFFFZSPGAUGZ-LJAQVGFWSA-N 477.560 6.645 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1cc(Cl)ccc1Cl 409193911 HREJDURVMNRRAF-UHFFFAOYSA-N 455.407 5.176 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(C(C)C)cc2)nc1-c1ccc(Cl)cc1 409206319 UHKCEYYNYPNMBU-UHFFFAOYSA-N 455.023 7.141 0 40 JKAB CSc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 409245484 UMHAKIUTPYIGSP-SFHVURJKSA-N 454.617 5.019 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 409248079 JVSRHVWHRCBWEL-OTGIAGGSSA-N 480.811 6.516 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2C)c1 409382347 SHZHEDVMTYZJLT-UHFFFAOYSA-N 486.593 6.457 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cccc4[nH]ccc34)CC2)C1 643574056 ZXDKFHZXQFXZAF-UHFFFAOYSA-N 487.688 6.298 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1N[C@@H](NC(=O)c1ccco1)C(=O)c1ccccc1 677548 YXQQGYUKYFUIHB-HSZRJFAPSA-N 474.538 5.236 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 868916 HMUMDELBZJULQE-UHFFFAOYSA-N 462.449 5.367 0 40 JKAB CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21 873945 PCEQBBMSVOUKJB-UHFFFAOYSA-N 491.617 5.971 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 884516 QKGZCYSVTZZLSQ-UHFFFAOYSA-N 463.628 5.696 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1cccc(C(F)(F)F)c1 924491 ZFBBNKWUIGBUBI-UHFFFAOYSA-N 461.513 5.595 0 40 JKAB CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C/Nc1ccc(C)c(CN2C(=O)c3ccccc3C2=O)c1 1029289 UBDCOGPOBMLINJ-ZVHZXABRSA-N 484.943 5.163 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1CCc1ccccc1 1329600 BNBKNLJOWRMKRF-FQEVSTJZSA-N 457.603 5.319 0 40 JKAB CCOC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)n2n1 1557602 WZOYEIWNFHZIAA-UHFFFAOYSA-N 494.594 8.179 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@H](C(=O)c2ccccc2)c2ccccc2)cc1 2079103 OZKFIEIKWZGJED-PMERELPUSA-N 488.543 6.329 0 40 JKAB O=C(OCc1ccc(Cl)cc1)c1ccc2c(c1)C(=O)N(c1cc(C(F)(F)F)ccc1Cl)C2=O 2079696 OPDFCUXGXMYFFO-UHFFFAOYSA-N 494.252 6.170 0 40 JKAB Cc1ccc(NC(=O)c2c(N)n(-c3ccc(Br)cc3)c3nc4ccccc4nc23)cc1 2252155 KSVPHYONOGDVKC-UHFFFAOYSA-N 472.346 5.479 0 40 JKAB Clc1ccccc1CSc1nnc2c3c4c(sc3nc(SCc3ccccc3)n12)CCC4 2265616 RTZMZIYSQSGOTQ-UHFFFAOYSA-N 495.098 7.066 0 40 JKAB CCCCSc1nnc2n(CCc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2276844 QLERRBMHCNBCPU-UHFFFAOYSA-N 498.696 6.451 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)(C)C)nnc2-c2ccccn2)cc1 2350960 RGUWHPZFALRYBT-UHFFFAOYSA-N 457.603 5.666 0 40 JKAB CC(C)Sc1nc(SCc2ccc(Cl)cc2Cl)c2c3c(sc2n1)COC(C)(C)C3 2423983 MTVYAYPZPLQBRQ-UHFFFAOYSA-N 485.527 7.642 0 40 JKAB COc1ccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2ccc(C)cc2)cc1 2443507 IXJVVYOARHFVQZ-UHFFFAOYSA-N 466.404 6.306 0 40 JKAB Cc1cc(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c(C)n1C[C@H]1COc2ccccc2O1 2637201 DLLRQGNLFNIZQC-QHCPKHFHSA-N 491.559 5.322 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)cc1 2719766 YEWGZOIZQWRJAN-UHFFFAOYSA-N 465.644 5.263 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2C(N)=O)C1 2754654 DHPHTQMIDNHEAC-QMMMGPOBSA-N 460.468 5.336 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2cccc(C)c2)cc1 3006720 NSJNTUYNVGDTOG-RUZDIDTESA-N 460.574 5.785 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3012251 OSNGNJYZADCDOG-KXBFYZLASA-N 478.858 5.486 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4Cl)c3N2)cc1 3012618 PDUQDDAYKVGRPC-SJORKVTESA-N 469.294 6.411 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)/C(=C/c3ccc(Cl)cc3)c3ccc(F)cc3)ccc21 3213640 BHRNNDGTHAZWCH-KOEQRZSOSA-N 468.959 7.786 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 3285589 GHKZFKIBINXXSG-UHFFFAOYSA-N 487.915 5.057 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)c2ccc(Cl)s2)nc2ccccc2c1=O 3291040 HDFOOKBYPWLCJV-UHFFFAOYSA-N 461.395 6.037 0 40 JKAB O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1ncc(C(F)(F)F)cc1Cl 3294467 LDXGGJNTRNBHRF-UHFFFAOYSA-N 467.227 5.557 0 40 JKAB O=C(Nc1cccc(Cl)c1)C(=Cc1ccc(OC(F)F)cc1)C(=O)Nc1cccc(Cl)c1 3329243 KJEFFALWIKLDLP-UHFFFAOYSA-N 477.294 6.256 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2Nc2cccc(C)c2C)sc(C)c1C 3346922 JDDMZDKZCDAFIR-UHFFFAOYSA-N 480.586 5.698 0 40 JKAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCc1nc2ccccc2s1 3365087 HIAWKQJXPSWFBV-MRXNPFEDSA-N 469.415 5.198 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(F)c(F)c3)nnc2-c2cccnc2)c(C)c1 3415519 RAZRESIXTRQCQF-INIZCTEOSA-N 450.514 5.588 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)/C(=C/c4ccccc4)NC(=O)c4ccccc4)cc3)sc2c1 3669405 WIBWACVAKIEMJA-XHPQRKPJSA-N 489.600 6.681 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[P@](=O)(N1CCCC1)/C(=C1/N(C)c3ccccc3C1(C)C)C=N2 6182787 RKKKKRCVJRKPSQ-PVDOAJQZSA-N 471.545 5.535 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccn(Cc2ccccc2Cl)c1=O 8600349 IPNVSLCRUWWYQW-UHFFFAOYSA-N 474.788 5.840 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)c(C)c1 8673954 YQZXGBIIKJQPHL-UHFFFAOYSA-N 475.639 6.215 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3cccs3)n2-c2ccccc2)c1C 8725881 WLCUPDLTPCBKOT-INIZCTEOSA-N 450.589 5.507 0 40 JKAB CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1 8738045 QXINEAZOSKLMDZ-JLPGSUDCSA-N 480.618 5.422 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)Nc1nc2ccc(F)cc2s1 8770142 NBVFNWRMKNEQHN-UHFFFAOYSA-N 457.556 5.523 0 40 JKAB FC(F)(F)c1cnc(Cc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)c(Cl)c1 8781942 GQCHYUJTJUOXOX-UHFFFAOYSA-N 467.196 7.204 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)c(C(C)=O)n3ccc4cc(OC)c(OC)cc4c23)cc1OC 8790309 HXNHLFQGSXAIGS-UHFFFAOYSA-N 481.548 6.664 0 40 JKAB biogenic Cn1c(SCc2nnc(-c3ccccc3)o2)nc2scc(-c3ccc(F)cc3)c2c1=O 8825119 MYPJKXBHPXYGPY-UHFFFAOYSA-N 450.520 5.143 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccc(C(=O)O)c(Cl)c2)cc2ccccc2c1Br 8833237 SKQGONOCDHZORK-UHFFFAOYSA-N 493.766 5.089 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 8846254 PJVHDMWLZXUHRT-RUZDIDTESA-N 454.526 5.421 0 40 JKAB Cc1ccc2oc(C(=O)Nc3c(C(=O)c4ccc(Cl)cc4)oc4ccccc34)cc(=O)c2c1 8868922 GGYREUPPJNXQNO-UHFFFAOYSA-N 457.869 5.984 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)c1nnc(-c2cccs2)o1 8882357 UBMKAWNAMJKNFO-ZDUSSCGKSA-N 450.520 5.490 0 40 JKAB Cc1cccc(Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)c(N4CCCCC4)cc32)c1 9119022 WSFZATIHNASJFF-UHFFFAOYSA-N 490.600 5.320 0 40 JKAB CSc1nc(CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc(=O)[nH]1 9127893 DFIWTYUJDYLIIF-UHFFFAOYSA-N 463.632 5.329 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)n[nH]c1-c1ccc(OCc2ccccc2C)cc1O 9129956 LFQYKLCTCZIXGZ-UHFFFAOYSA-N 454.448 6.364 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2CC)cc1 9237054 WHXDVHFIYCRGDB-RPWUZVMVSA-N 485.613 5.304 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12)NCc1ccccn1 9288501 GWPPIPBNPYUSAF-GDLZYMKVSA-N 472.548 5.092 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3C)nc(N3CCN(c4ccc(F)cc4)CC3)n2)c(C)c1 9316192 OILDJVPRSJHAAZ-UHFFFAOYSA-N 497.622 6.058 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2c1cc(OC(=O)c1cc(OC)cc(OC)c1)c1ccccc12 9354590 IZERPZSLVQLZIE-UHFFFAOYSA-N 496.515 6.666 0 40 JKAB CCc1cccc(C)c1-n1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(F)cc1 9390853 MADKCXUHQZIRTM-UHFFFAOYSA-N 490.604 5.508 0 40 JKAB CC[C@](C)(CC(=O)NCC[C@H](c1ccc(OC(C)C)cc1)c1ccccc1OC)c1ccccc1 9424407 QEQCODGCONSALT-DLFZDVPBSA-N 473.657 6.879 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c1C 9491037 BJCRNQNEPUGALE-UHFFFAOYSA-N 472.570 5.070 0 40 JKAB Cc1ccc(C2=NC3(CCCCCC3)N=C2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 9599369 AJTHEIFZILHINA-UHFFFAOYSA-N 463.603 5.390 0 40 JKAB CCCCn1c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)nnc1[C@H](CC)N(C)C 9613246 PRUFAIMAYPOHMS-DEOSSOPVSA-N 479.694 5.412 0 40 JKAB Cc1nnc(SCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)n1Cc1ccccc1 9643805 XUTNWVWDIFPBAE-UHFFFAOYSA-N 466.994 5.299 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C(=O)NC2CC2)c2ccccc2)n1-c1ccc(Cl)cc1 9669429 NJXWUJWZTSSZLA-QHCPKHFHSA-N 491.016 5.708 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](Sc1nnc(-c2cccc(Cl)c2)o1)c1ccccc1 9729917 XIGDTZIXJPDICT-OAQYLSRUSA-N 465.962 6.261 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)nc2c1 10119817 RXUCYPLKKQVQGN-UHFFFAOYSA-N 493.445 7.365 0 40 JKAB CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 10315093 PMQMFDHQENMRBU-UHFFFAOYSA-N 487.419 5.384 0 40 JKAB Cc1cc(OCCCCn2c([C@H](C)NC(=O)c3ccco3)nc3ccccc32)ccc1Cl 11667351 BVXLPVSATHIVSW-SFHVURJKSA-N 451.954 5.941 0 40 JKAB COCc1nn2c3c(cnc2c1-c1cccc(Cl)c1)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C3 12322794 AHSYXABHQQJNCU-KRWDZBQOSA-N 477.948 5.126 0 40 JKAB O=C(O)C[C@@H](NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(OC2CCCC2)cc1 12377281 GJJPUMALIUKIFJ-HSZRJFAPSA-N 457.526 5.578 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc3c4ccccc4nc(-c4ccccc4)n23)cc1 12411904 WQMGIJDTQHAKPK-UHFFFAOYSA-N 455.543 5.074 0 40 JKAB Cc1cc(OCc2nc(-c3ccc(OCc4ccccc4Cl)cc3)no2)cc(C)c1Cl 12445767 LUCJXLHOWKAMOM-UHFFFAOYSA-N 455.341 6.818 0 40 JKAB CN(C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2)c1ccc(OC(F)(F)F)cc1 12469513 ZQEUIAUWNOKRCE-CJNGLKHVSA-N 474.361 5.312 0 40 JKAB Cc1nc(N(Cc2ccccc2)C(=O)CSc2nc(-c3ccccc3)c[nH]2)sc1-c1ccccc1 12500645 VOIFFGOPTDXSCM-UHFFFAOYSA-N 496.661 6.834 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)c1cc2ccccc2o1 12599447 DIPHIOGTYAVCLP-MRXNPFEDSA-N 450.564 5.759 0 40 JKAB O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)N(C1CCCCC1)C1CCCCC1 12636095 MVODLVDRMWWHJU-UHFFFAOYSA-N 483.747 7.034 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 12656787 JKLISIRFYWXLQG-CIFLVUEOSA-N 458.727 7.314 0 40 JKAB biogenic C[C@@H](c1nnc(SCC(=O)N(Cc2ccccc2)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 12738694 VIEGQMYMZNNZMO-FQEVSTJZSA-N 489.620 5.355 0 40 JKAB Cc1ccc(CN(C)C(=O)CSc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c(C)c1 12778567 LSJNXEBMGCANBM-UHFFFAOYSA-N 467.591 5.158 0 40 JKAB Cc1oc(-c2cccs2)nc1CSc1nc2ccccc2c(=O)n1CCCOC(C)C 12857215 FIMSWNBRWLHGTE-UHFFFAOYSA-N 455.605 5.529 0 40 JKAB Cc1oc(-c2ccccc2)nc1CSCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 12858627 FWNFDZYZIRBFRE-UHFFFAOYSA-N 499.658 5.087 0 40 JKAB Cc1ccc(-c2csc3nc(SCC(=O)Nc4ccc(F)cc4F)[nH]c(=O)c23)cc1C 12986828 XVHYYRUZCDPVSB-UHFFFAOYSA-N 457.527 5.277 0 40 JKAB COc1cccc(Nc2sc(C(=O)c3cccc(OC)c3)c(N)c2-c2nc3ccccc3s2)c1 13132147 WKNVFLODCCLBHG-UHFFFAOYSA-N 487.606 6.599 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)c(OC)c1 13497854 WEIRMJZPKKWQCH-MHZLTWQESA-N 492.641 5.137 0 40 JKAB CC(=O)c1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13498242 QTGYJSHOBXHOBH-MHZLTWQESA-N 474.626 5.635 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500160 AZKHJGXANADXLM-MHZLTWQESA-N 484.648 5.547 0 40 JKAB O=C(CCN1c2ccccc2Sc2ccccc21)N1CCN(C/C=C/c2ccccc2)CC1 13524422 CKCURQZTNLBQKQ-DHZHZOJOSA-N 455.627 5.537 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=S)Nc3cc(C)ccc3C)cc2)c(C)c1 13936319 NQYJWZILFIDEMU-UHFFFAOYSA-N 453.633 5.838 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cc4ccccc4o/c3=N\c3cccc(C)c3C)n2)cc1C 13941918 ZVAHRPFHPNEHQE-HYOGKJQXSA-N 479.605 7.275 0 40 JKAB COc1cccc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3cccc(OC)c3)c2Cl)c1 13960794 UGELFPOIRLXFBN-UHFFFAOYSA-N 459.760 7.184 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(Br)cc1F 15008063 KPBHGHBDJBKYEY-UHFFFAOYSA-N 483.366 5.567 0 40 JKAB CCc1ccccc1N1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc2S1(=O)=O 15826875 TWGBUAZZIVFIHA-UHFFFAOYSA-N 460.477 5.603 0 40 JKAB Cc1nnc(NC(=O)c2nc(SCc3ccccc3F)ncc2Sc2ccccc2)s1 15860692 NFUZSPPMQPSUOP-UHFFFAOYSA-N 469.592 5.471 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(Cl)c1)c1ccccc1C(F)(F)F 15911200 RFGLHVHRPXFOPX-UHFFFAOYSA-N 478.883 5.846 0 40 JKAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1OCc1ccc(Cl)cc1 15996246 IAKTZYFRNMAICL-UHFFFAOYSA-N 487.781 5.392 0 40 JKAB C=CCn1c(=O)c2ccccc2n2c(SCc3cn(-c4ccccc4)nc3-c3ccccc3)nnc12 16051142 XKRGIPGDLSXEPZ-UHFFFAOYSA-N 490.592 5.375 0 40 JKAB CCOc1cc(CNCCc2ccc(F)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16688580 XXDHTUVAWUMYFW-UHFFFAOYSA-N 482.810 7.096 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1 16692086 DWCFMQSHGOCCQG-NTCAYCPXSA-N 498.970 6.693 0 40 JKAB FC(F)Oc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 17118283 JIQJKSDAUYLLKO-UGKGYDQZSA-N 471.301 6.293 0 40 JKAB CCOc1ccc(C2=C(/C=C3/SC(=S)N=C3O)[C@H](c3ccccc3)c3ccccc3O2)cc1 17180604 DMRGHHCDPKFISP-VOGGAGISSA-N 471.603 6.893 0 40 JKAB O=c1[nH]c(CN(Cc2cccs2)C[C@H]2CCCO2)nc2scc(-c3ccc(F)cc3)c12 17308088 ZKPGWRJPOXDSHB-QGZVFWFLSA-N 455.580 5.033 0 40 JKAB CCOc1ccc(N/C=C2\C(=O)N(c3ccccc3C(F)(F)F)C(=O)c3ccccc32)cc1 18066408 XEAKBDWLJZWHBU-HKWRFOASSA-N 452.432 5.744 0 40 JKAB CCOC(=O)c1c(NC(=O)C2=Cc3cc(OC)ccc3OC=C2)sc2c1CC[C@H](CC)C2 19810019 XKBWSMWFCVKNMZ-HNNXBMFYSA-N 453.560 5.377 0 40 JKAB COc1ccc(N(C(=O)c2ccccc2Br)S(=O)(=O)c2ccc(Cl)cc2)cc1 19861617 BSOOKLLZMFJTJL-UHFFFAOYSA-N 480.767 5.147 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2Cl)c1 20037271 TVYJINFLISHNEM-JOCHJYFZSA-N 454.979 5.257 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 20041904 NEMDEEREPJDHBX-SFHVURJKSA-N 487.021 5.196 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c(C)c1 20104515 LRDSTFJPHFGCRB-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3C)nc2c1 20807829 AINOSDDJDPQHPQ-UHFFFAOYSA-N 481.404 8.194 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)C4CCCCC4)cc3s2)c(C)c1 20895022 SMOSPZOTNRJKTB-UHFFFAOYSA-N 453.633 6.163 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)cc3n2)cc1 21595618 NLFZOTRNFNBAKG-UHFFFAOYSA-N 498.671 7.165 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCc3ccccc32)cc1)c1ccccc1 22520174 MCCUEQQDUJFPGN-HSZRJFAPSA-N 489.619 6.383 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)c(O)c1 22749709 FKTRHSOTRHQWRP-UHFFFAOYSA-N 491.569 5.468 0 40 JKAB FC(F)Oc1cccc(-c2cc(-c3cccc(OC(F)F)c3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 22757610 CXHDPJDEXXRDEM-UHFFFAOYSA-N 497.275 7.716 0 40 JKAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3ccc(Br)cc3)N2C1=O 26842055 SARSNHRHBSHHKM-ICSRJNTNSA-N 485.403 5.231 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1Cl 30758220 RXRPGOJGWIDJHL-UHFFFAOYSA-N 493.368 5.223 0 40 JKAB CC(C)Cc1nc(CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2C2CCCCC2)no1 30794604 SFLYLNVRSZEALD-UHFFFAOYSA-N 494.587 6.288 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1 30862620 STNAIHFICUCPLM-AREMUKBSSA-N 497.060 5.733 0 40 JKAB COc1cc2sc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)nc2cc1Cl 32126724 YCOJODDKMDVHJS-UHFFFAOYSA-N 453.734 6.777 0 40 JKAB CCc1ccc(Oc2cc(N3CCC(C(=O)N4CC=C(c5ccccc5)CC4)CC3)ncn2)cc1 33311933 KCDHXKSYTQFJTP-UHFFFAOYSA-N 468.601 5.364 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(Cl)c1OCc1ccccc1F 33850579 SPYAKUAYRMOOFZ-VCHYOVAHSA-N 498.894 5.552 0 40 JKAB COc1ccc([C@H]2[C@H](C(=O)NCCC(C)C)c3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1 33850734 ZXWOANOGUOUISC-SXOMAYOGSA-N 486.568 5.072 0 40 JKAB Cc1ccc(C(=O)O)cc1N1C(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)SC1=S 35039640 NDMYWZFZTXASKP-ODLFYWEKSA-N 455.944 6.012 0 40 JKAB O[C@@H](c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cccc2ccccc12 35178153 FNWNKKMBCIVXSF-JGCGQSQUSA-N 466.584 6.958 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)ccc3O)nc2c1 38188625 PTQGQUQLRKPHQY-UHFFFAOYSA-N 497.576 6.512 0 40 JKAB CCc1ccc(-c2nc(C)c(-c3cc(C(=O)N4CCN(c5ccc(F)cc5)CC4)[nH]n3)s2)cc1 38487639 UGSASEZYCIGPGY-UHFFFAOYSA-N 475.593 5.173 0 40 JKAB S=C(Nc1ccccc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 39404541 SYYDJKMBCPYRHT-PDJLYPKISA-N 492.475 7.987 0 40 JKAB COCc1nn2c(ncc3c(=O)n(Cc4ccc(Cl)cc4)ccc32)c1-c1ccc(Cl)cc1 40397768 KVWRBVSYECUIHE-UHFFFAOYSA-N 465.340 5.213 0 40 JKAB Cc1cc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2ccc(OC(F)(F)F)cc2)no1 44087929 ZSKRVCGMRWHYMO-UHFFFAOYSA-N 474.464 5.465 0 40 JKAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2cccc(Cl)c2Cl)o1 57317027 FIPJZQOKDQMLTQ-UHFFFAOYSA-N 491.168 7.206 0 40 JKAB Cc1cc(F)ccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 57488133 MJCFYOKUEBTCJL-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641862 QBDFALKBHAJNML-NDEPHWFRSA-N 498.675 6.099 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Br)ccc1Cl 59294095 SQLYHRGJSSNTHA-UHFFFAOYSA-N 492.782 5.383 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)/C=C/c3ccco3)[C@H](c3ccc(Cl)cc3)[C@@H]2C1 59334494 MYVVCVIUXNOTSY-UBDXVKCOSA-N 491.418 7.669 0 40 JKAB CCc1ccc(-c2noc(-c3nn(-c4ccc(Br)cc4)c(=O)c4ccccc34)n2)cc1 64949939 QJOWQMVRXXZGDA-UHFFFAOYSA-N 473.330 5.428 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)cc1 67217456 OBFMXNREOITDTM-UHFFFAOYSA-N 481.618 5.968 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 72131060 UVZUFUGNHDDLRQ-OIRACRIDSA-N 490.772 9.253 0 40 JKAB biogenic CC(C)(C)OC(=O)N(c1ncccc1[C@H]1CCCCN1C(=O)OCc1ccccc1)C1CC1 72215413 CPFCWXQHXWDHQL-JOCHJYFZSA-N 451.567 5.849 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2cccnc2N(C(=O)OC(C)(C)C)C2CCCC2)cc1 72215632 WYLMHDRRVRZHCA-QHCPKHFHSA-N 485.650 5.600 0 40 JKAB COc1cccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NO2)c1 72314547 COZHDAXYBCIZOG-JOCHJYFZSA-N 475.342 5.832 0 40 JKAB Fc1cccc(Cl)c1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21 72332682 NVGSMHKVDLNIGS-JXFKEZNVSA-N 463.759 6.545 0 40 JKAB Cc1cccc([C@H]2CC(c3ccccc3NS(=O)(=O)c3ccccc3)=NN2C(=O)c2ccccc2)c1 89669354 DWTVDAXWSGKKLI-MUUNZHRXSA-N 495.604 5.787 0 40 JKAB CC1CCN(c2ccccc2NC(=O)CCCCC(=O)Nc2ccccc2N2CCC(C)CC2)CC1 95116511 UJSPIWCZGBFBIY-UHFFFAOYSA-N 490.692 6.297 0 40 JKAB CCOc1ccc(-n2cc(-c3nc(-c4ccc(Br)cc4)no3)c3ccccc3c2=O)cc1 96324286 DYMDTBYARPOAJN-UHFFFAOYSA-N 488.341 5.869 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(c4ccc(Cl)cc4)[C@@]2(C)Oc2ccccc23)c(C)c1 100030833 ABQJQXWOJCFPBL-FXSPECFOSA-N 478.017 5.756 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2)NCc1ccccc1Cl 103083240 QVIDZKZDOPKVQJ-VKAVYKQESA-N 488.996 5.910 0 40 JKAB COc1ccc(NCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 107041997 XSSRSGQVHRRJPQ-UHFFFAOYSA-N 452.765 6.855 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 122074799 CBBTWAWCVXJVTL-FBVYSKEZSA-N 468.744 7.296 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OCc1ccncc1 215125240 NUQBOSWHALSUQY-SSDVNMTOSA-N 484.936 5.698 0 40 JKAB CCOC(=O)Cc1cnc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)s1 215669660 CJQIYIMRMNENKG-UHFFFAOYSA-N 478.599 5.037 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 222480770 OBDDJLWSHDSILQ-YKSBVNFPSA-N 456.652 5.041 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1 222636595 FLKYFDMWKQIVFZ-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB CCOc1ccccc1N(CC(=O)NCc1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1 222757256 MGNWZGFSZZECEF-UHFFFAOYSA-N 488.609 5.059 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 222771208 KKKKRVSMSNSDCT-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 223261113 ZHKKQPATORCQOU-RBJSKKJNSA-N 488.697 5.783 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 223284195 WFHIQPMADVNTBH-QGZVFWFLSA-N 478.203 5.232 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 223332875 FVKBGWHSZSJWBT-QGZVFWFLSA-N 497.488 5.569 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 223471233 IXDDLQVBIWLBSJ-VAVYLYDRSA-N 470.657 5.709 0 40 JKAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223497550 ALSIMPYTZIEBGY-NDEPHWFRSA-N 460.593 5.691 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 223596156 QWIHEEZUVBERAQ-VWLOTQADSA-N 483.439 5.702 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(OC)cc1 223806590 GONIEHCQOYYGDF-DEOSSOPVSA-N 475.029 5.231 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 223821546 PDFXXNCZDQRPPJ-QGZVFWFLSA-N 463.018 5.188 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1c(F)cccc1Cl 223837098 XRHGTPXSLRWPEN-CYBMUJFWSA-N 491.843 5.573 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223916120 YDMBJZXUHQRWCA-IBGZPJMESA-N 487.482 5.623 0 40 JKAB Cc1c(Cl)cnc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)c1Br 224001580 HYQWLSGGPZUPRN-UHFFFAOYSA-N 487.294 6.648 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 224051416 QCNRCUWTSBAUTR-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccc(C(C)(C)C)cc1 224180779 LGFWPXMCJQOFLF-UHFFFAOYSA-N 468.391 6.587 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 224183406 DFVKGQGEECBNBO-MUUNZHRXSA-N 494.635 5.773 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224242816 YWKIKHHRBQTOSE-IZZNHLLZSA-N 453.615 5.424 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(CC)cc1 224280229 VRLVLPMKLXPEEZ-MUUNZHRXSA-N 491.075 6.001 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(C)cc1 224288758 BLQUMSMLWBIPCA-SANMLTNESA-N 478.633 5.393 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1CSc1ccc(Cl)cc1 224349474 WNKVJNUDXRWRTE-UHFFFAOYSA-N 486.342 7.565 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(C(C)C)cc1 224386159 CUWQIJRBDFSHRE-KAYWLYCHSA-N 496.636 5.959 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 224530333 RUEJHZADNUESER-XMMPIXPASA-N 489.081 5.448 0 40 JKAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2C)cc1 224665661 LHCHJDYVHZLTTQ-SVBPBHIXSA-N 484.625 5.807 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)cc1 224677360 FHUOXTGRIRDPEI-GOSISDBHSA-N 477.468 5.182 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2cccc3ccccc23)S(C)(=O)=O)cc1 224684686 LCXZHDZQXITMAW-NRFANRHFSA-N 466.647 5.752 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 224704616 MWXGTFALVITMHH-HSZRJFAPSA-N 461.071 5.461 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 224837786 ZBEWPCJADZGGIS-IBGZPJMESA-N 475.004 5.504 0 40 JKAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878843 ZMJXCLFNFYNEBW-DHIUTWEWSA-N 490.972 5.107 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)ccc1F 224893686 QTJADZFNLCYWNW-RPWUZVMVSA-N 497.426 6.804 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)N(Cc3ccccc3)Cc3ccccc3)o2)c1 224902351 LAPGSJMNJGDMBF-UHFFFAOYSA-N 474.560 6.860 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 225352761 IJHAIBWNEHFKJU-QHCPKHFHSA-N 491.459 5.671 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(CC)cc1 225355711 ARIABAZRKPQQBE-QFIPXVFZSA-N 465.421 5.268 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n(-c2ccccc2)c1C 225358766 FNRKQSMSBHTMBB-FQLXRVMXSA-N 496.680 6.762 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 225649093 UGPXLJHRBVDRRV-GOSISDBHSA-N 471.428 6.021 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 225723660 JJGWKHCDYAWXSS-UTKZUKDTSA-N 465.421 5.403 0 40 JKAB CC(C)c1ccc(-c2noc(CCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 225836428 YSIYEBRLOGOEFY-UHFFFAOYSA-N 494.639 5.726 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 248074434 ARQAOKHKESWEHY-ZYQDXHPFSA-N 468.940 5.047 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 257293635 QQLYPVJAVASNIA-LJAQVGFWSA-N 492.015 5.365 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NC(c1ccccc1)c1ccccc1 408561191 YQNNOHMDSNALNS-UHFFFAOYSA-N 475.617 6.742 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccccc2I)n(CC)c1-c1ccc(F)cc1 408561952 LYLGOLMSAUYKCT-FLFQWRMESA-N 494.373 5.674 0 40 JKAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 408582628 DTWIVCXWTLXCGM-UHFFFAOYSA-N 499.032 5.219 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)C2CCCCC2)cc1 408618061 CIYYKNOKOSYRQV-UHFFFAOYSA-N 466.603 5.201 0 40 JKAB CCc1nnc(S/C(=C\c2ccc(OCc3c(C)cc(C)cc3C)c(OC)c2)C(=O)O)o1 408630799 CULCIFGCJXGADA-MTJSOVHGSA-N 454.548 5.363 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)cc2)c1 408638944 DRLNSHNXFPEWIC-LJQANCHMSA-N 462.977 6.556 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccccc3)n2)cc1Cl 408697227 GHIXFIIPQNRTJO-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc4ccccc34)nn2-c2cccc(Cl)c2C)c1 408698421 NQQICZITGWCXPG-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1 408700387 FHJVBHRNTRGXRZ-UHFFFAOYSA-N 464.587 5.604 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)S2)cc1 408782285 GULMDRYUDXQMQV-OFCKJYIJSA-N 460.555 5.126 0 40 JKAB COc1ccc2c(Cl)c(C(=O)Nn3c(CCC(=O)O)ccc3-c3ccccc3)sc2c1Cl 408970726 CQPWOPLCYMNOTB-UHFFFAOYSA-N 489.380 6.086 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(Cl)c3)n(-c3ccccc3)c(=O)c2c1C 409112969 CYXYLINPTYIKNS-UHFFFAOYSA-N 484.046 6.092 0 40 JKAB C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 409138910 JPURRFMUFQPGDU-PGECNJAHSA-N 494.016 5.937 0 40 JKAB CCOc1ccc2ccc(OCC)c(C[C@H]3SC(=O)N(c4ccc(Cl)cc4)C3=O)c2c1 409144293 XUSVCJJVPRMGIW-JOCHJYFZSA-N 455.963 6.102 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)Nc1cccc(Cl)c1 409158071 XHCCHJTXBXHDGV-LPYMAVHISA-N 478.957 5.594 0 40 JKAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)O[C@@H](C(=O)c1ccc(C)cc1)c1ccccc1 409176527 QDQVOZVNLHNTTI-XMMPIXPASA-N 451.906 5.396 0 40 JKAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)CSCc3ccccc3Cl)[C@@](O)(C(F)(F)F)[C@H]2C1 409180258 VPWTWNLPZMLZOH-SIFCLUCFSA-N 462.965 5.485 0 40 JKAB CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O 409193264 IGSUDLBHFNPXCU-VIZOYTHASA-N 490.568 5.511 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)c1 409303711 OCGOHTNJKRVKTH-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCc1ccc(F)cc1 409337179 RGPOCXHDBBYSOG-UHFFFAOYSA-N 450.535 6.060 0 40 JKAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SCc3cc(Cl)ccc3Cl)sc2c1 409337734 UJPVGWWXDYJEKA-HZPDHXFCSA-N 477.438 6.575 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccccc4)c3)C2=O)cc1Cl 409348465 PKPJKRLFPYGHAD-LPYMAVHISA-N 494.956 5.816 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1-c1ccc(Cl)cc1 409357448 IZKVZAMMKZVTKG-UHFFFAOYSA-N 493.858 6.235 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1c(C)cc(C)cc1C 409367231 MEAXCTQBRVDZPI-UHFFFAOYSA-N 456.652 5.445 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C1=O 409371428 CKONCTXCYQMTGB-IWIPYMOSSA-N 488.609 6.229 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccc(F)cc2)cc1 409410729 OZQRNVRRGKXKOM-UHFFFAOYSA-N 497.375 5.365 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cccc(OCC)c3)CC2)C1 643578946 MRDCHNZINASVBG-UHFFFAOYSA-N 492.704 6.215 0 40 JKAB CN1CCCCCCN(C(=O)CCC(F)(F)F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582194 OAOBIKQORHOTDM-CTNGQTDRSA-N 454.533 5.194 0 40 JKAB COc1cc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)cc2ccccc12 644163836 VOTQPTDYAYBSCM-RUZDIDTESA-N 470.525 5.030 0 40 JKAB Cc1sc2c(c1C)C(=C1C=C[C](Cl)C=C1)N=C(CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2 1560409994 FAGXOZCUHZLKDX-UHFFFAOYSA-N 490.996 5.399 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCc3ccccn3)cc2Cc2cccc(c2)C1 2037949471 CNMCXPYWWRJDEN-UHFFFAOYSA-N 457.618 5.377 0 40 JKAB CN(CC(=O)Nc1ccccc1Sc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 667621 IPSNUUZRJGNQQY-UHFFFAOYSA-N 462.596 5.250 0 40 JKAB Cc1ccc(-c2csc3nc(SCC(=O)Nc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)o1 719596 CFEAAOAOZJHVTE-UHFFFAOYSA-N 491.569 5.886 0 40 JKAB CCc1ccc(NC(=O)c2nn3c(c2Br)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 865787 OAVAEHNNZAJGDX-UKRRQHHQSA-N 499.356 6.182 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)c2nc(C)c(NC(=O)c3ccccc3)s2)cc1 1106660 ATIUKHDDPWIPDD-UHFFFAOYSA-N 463.584 5.539 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)Nc3cccc(Cl)c3)cc2c1 1327385 OBYYUJFBMRTXQN-UHFFFAOYSA-N 475.976 5.775 0 40 JKAB CCc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(O)cc1 1328326 GSJXFLZCJSXVFQ-UHFFFAOYSA-N 464.978 5.587 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2cccs2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 1353990 FLQWKEPDMWSDAF-DEOSSOPVSA-N 480.611 5.040 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)Nc2ccc(F)cc2)cc1 1371680 RWPWVRMKZNMVEB-UHFFFAOYSA-N 459.521 5.527 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccc(Cl)cc3)[C@@H]2c2ccc(OCC)cc2)cc1 1434790 HUBXRIYXPJXFSI-BJKOFHAPSA-N 465.933 5.451 0 40 JKAB COc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C)C4)c1 1465523 KCWQUPJKUKZBCU-INIZCTEOSA-N 491.638 5.311 0 40 JKAB O=C(O)[C@@H](Nc1ccc(Cc2ccc(N[C@@H](C(=O)O)c3ccccc3)cc2)cc1)c1ccccc1 1735567 AKIJBWLOZLGBHT-MKPDMIMOSA-N 466.537 5.753 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)c1ccc(Br)cc1 1772409 RRPCFQGFTYDRNI-UHFFFAOYSA-N 487.305 6.720 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccccc1Cl 2093475 AYORXGNHSBIDGL-UHFFFAOYSA-N 494.418 8.376 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CCC(C(=O)O)(c5ccccc5)CC4)c(C)c3cc12 2100657 ZMRMUQGYYLPPPC-UHFFFAOYSA-N 487.552 5.042 0 40 JKAB biogenic COc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3ccccc3F)sc2c1 2210794 VTHFBMUWKNOQIH-JOCHJYFZSA-N 472.497 5.609 0 40 JKAB CSC1=NC2=NC3=C([C@@H](c4ccccc4F)Oc4ccccc43)[C@H](c3ccc(C)cc3)N2N1 2247783 HMAOLERWPLDRCG-BJKOFHAPSA-N 456.546 5.629 0 40 JKAB Cc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2343548 CIQSBQNEHALDTN-IBGZPJMESA-N 481.371 5.687 0 40 JKAB COc1ccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1OC 2377522 BKMJHLZIZRUYPD-UHFFFAOYSA-N 461.319 5.415 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(Br)cc1 2404053 VTBWEPDEWNLEHZ-FQEVSTJZSA-N 490.781 5.569 0 40 JKAB CC(=O)Oc1ccc(OC(C)=O)c2c1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 2570236 WXXSGKCXJWWKBM-OKILXGFUSA-N 464.943 5.296 0 40 JKAB CCOc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3c(C)cccc3C)c1C2 2689882 ALFRHIHWMURDDA-UHFFFAOYSA-N 497.620 6.586 0 40 JKAB COc1ccccc1N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C)c2)CC1 2714264 PREVHRFQQAROOY-UHFFFAOYSA-N 475.596 5.731 0 40 JKAB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl 2819263 KKCBAAQIOTUFPC-SDQBBNPISA-N 486.138 5.531 0 40 JKAB O=c1c2cc(N3CCOCC3)ccc2nc(SCc2ccccc2Cl)n1CCc1ccccc1 2976338 ICZDMVVIZVUOOD-UHFFFAOYSA-N 492.044 5.422 0 40 JKAB O=C(CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)N1CCc2ccccc21 3272287 CJYVGEXCFAISGL-UHFFFAOYSA-N 495.629 5.796 0 40 JKAB Cc1cccc(C(=O)N(c2nc3ccccc3s2)c2cc(C(F)(F)F)ccc2Cl)c1C 3283493 BFXMQBDLWYYOMZ-UHFFFAOYSA-N 460.908 7.564 0 40 JKAB NC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCN1c2ccccc2Sc2ccccc21 3330817 BXJNWURIOMCEAV-UHFFFAOYSA-N 471.607 6.146 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Sc3ccccc3)o2)cc1 3346167 DYXRTERAQRNLRS-UHFFFAOYSA-N 479.583 5.539 0 40 JKAB CC1(C)O[C@](C)([C@H](OC(=O)c2ccc(Br)cc2)C2CCCCC2)CC[C@@H]1C(=O)O 3845886 ZEUOHNFKJGAXCN-PWHSHALESA-N 467.400 5.603 0 40 JKAB biogenic CCOc1ccc(NC(=S)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C2CCCCC2)cc1 6089937 ZBEGGSDPLLJAFF-UHFFFAOYSA-N 463.647 6.075 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(C)cc3C)cc2c1 6090235 XMYYTXCJJRCRKZ-UHFFFAOYSA-N 489.616 6.082 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccccc3CC)cc2c1 6135518 YJLPFGUBNLZJIU-UHFFFAOYSA-N 477.655 5.950 0 40 JKAB CC[C@H](C)c1ccc(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)cc1 6144153 DBUZSGJDWLEBHF-INIZCTEOSA-N 487.524 5.319 0 40 JKAB O=C1[C@H](Oc2ccccc2)[C@@]2(c3ccccc3)C[C@H](c3ccc(Cl)cc3)Sc3ccccc3N12 8452072 OJMYGGYEMBZQRP-XQFUHLNNSA-N 484.020 7.267 0 40 JKAB CSc1nc(NCCN(C)C)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CC(C)(C)OC4 8739126 INVCYRITQQTHGN-UHFFFAOYSA-N 479.675 5.453 0 40 JKAB CCOc1cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)ccc1OCc1c(Cl)cccc1Cl 8756286 VSIHRRYAGWLIQS-SRZZPIQSSA-N 486.326 6.455 0 40 JKAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccco1 8770091 SVGKIQHDCSCPSD-HNNXBMFYSA-N 453.593 5.437 0 40 JKAB COc1ccc(CN2C[C@@H](c3nc4ccccc4n3Cc3ccc(Cl)cc3Cl)CC2=O)cc1 8786786 QMOUFVKXVUTVAR-IBGZPJMESA-N 480.395 5.916 0 40 JKAB COc1cc(/C=C/[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccccc1 8789650 CQUYTGNZVCOAGK-TXBAALFESA-N 468.597 5.610 0 40 JKAB biogenic Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)CSc1ccc(Cl)cc1 8832193 DUTVOMUMWLDDQQ-UHFFFAOYSA-N 450.995 6.237 0 40 JKAB Cc1c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cccc1-c1nn2c(C)nnc2s1 8832809 PEZCVNRVFFOYDE-UHFFFAOYSA-N 498.637 5.115 0 40 JKAB COc1ccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1Cl 8836499 SVUXXQLSSFBCKI-UHFFFAOYSA-N 465.738 6.060 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccs4)n3C3CC3)[C@@H](c3ccco3)C2)cc1 8862149 MBPRTWDIHQGXAQ-HXUWFJFHSA-N 489.626 5.713 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2Cc2c(C)c(C)cc(C)c2C)CC1=O 8871291 VICJEGPPNUJKEM-HSZRJFAPSA-N 467.613 6.237 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3ccc(C)cc3o2)cc1 8915340 PYSYJDBFCIDKHY-UHFFFAOYSA-N 468.465 5.361 0 40 JKAB Cc1ccc2c(c1)c(/C=C1/N=C(c3ccccc3)OC1=O)c(C)n2CCOc1ccccc1C 8916949 KLYHRLKZGWOXNU-XIEYBQDHSA-N 450.538 5.990 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3sc(C)c(-c4ccc(F)cc4)c3c(=O)[nH]2)c1 8943329 VQFLXUGWRZLABY-UHFFFAOYSA-N 467.547 5.033 0 40 JKAB CCCN(CCC)c1nc(Nc2ccc(C)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 9113816 PSFDFCGOTUMGAX-UHFFFAOYSA-N 451.415 5.422 0 40 JKAB biogenic Cc1cccc(-c2nc3c(c(SCc4ccc(F)cc4)n2)Cc2c(CO)cnc(C)c2O3)c1 9116385 GBKJUNVEYLVSDD-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)ccc2OC)cc1 9119329 OCTQIOZUYJEBPM-UHFFFAOYSA-N 496.919 5.079 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 9157956 YJDAFHVTONBTDF-GBXCKJPGSA-N 479.330 5.429 0 40 JKAB CCc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)cc1 9238371 QHMVLKWYBWEVFG-FCHUYYIVSA-N 459.550 5.044 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccccc2)cc1 9309338 MCTRZGBONJSTNW-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c(C)c1 9365254 HNEIZNKLLNIYEC-UHFFFAOYSA-N 467.403 5.445 0 40 JKAB COc1cccc(C(=O)COC(=O)[C@@H](CC(=O)c2ccccc2)Nc2ccc(C)c(Cl)c2)c1 9371676 YRFYHDWBVDCGER-HSZRJFAPSA-N 465.933 5.137 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)c1ccc3ccccc3c1)CC2 9391267 PLXCJJJPZBNHTA-SANMLTNESA-N 471.528 5.815 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)n1 9431854 LVXMIGIZTBWOPY-UHFFFAOYSA-N 472.448 5.682 0 40 JKAB Cc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2ccco2)c1 9463056 JVYDUBSBKNCNCT-SANMLTNESA-N 485.551 6.272 0 40 JKAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1ccc(Br)cc1F 9492290 JZJIADHPQVFEOC-UHFFFAOYSA-N 454.299 5.156 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1S(=O)(=O)NC(C)C 9668030 DHQPWDYZVLBGCD-UHFFFAOYSA-N 474.966 5.080 0 40 JKAB C[C@H](Nc1cccc(C(=O)NC2CC2)c1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9671245 VCTQNPIEIMFNHH-QMHKHESXSA-N 476.964 5.004 0 40 JKAB O=C(CSc1nnc(NCc2ccccc2)s1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9791296 YMNFBASZAALVFO-QGZVFWFLSA-N 481.628 5.275 0 40 JKAB CCOc1ccc(CCNc2nc3c(-c4ccc(OC)cc4)nnn3c3ccccc23)cc1OCC 9858839 YIRFVALYAJEIMV-UHFFFAOYSA-N 483.572 5.405 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)nc3c2)c1 10120194 BKOUGWUPTFQMMO-UHFFFAOYSA-N 476.529 5.952 0 40 JKAB Oc1cc(OCc2ccccc2F)ccc1-c1ncncc1-c1ccc(Br)cc1 11866385 ZODMHJBYLWUYHM-UHFFFAOYSA-N 451.295 5.997 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)sc2c1CCCC2 11903203 VZGHGLYYBDBOBD-UHFFFAOYSA-N 494.642 5.347 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1 11915079 NFLUAQVYJUCXBO-UHFFFAOYSA-N 472.566 5.343 0 40 JKAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccccc3C(F)(F)F)c3ccccn23)cc1 12342063 QMLFNYRHMBHFCG-UHFFFAOYSA-N 453.420 5.032 0 40 JKAB O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccs1)Nc1ccccc1Br 12377801 MGIOWORBEMDVFC-SEYXRHQNSA-N 450.361 6.015 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@H]1c1cccc(C)c1 12377971 UQLCOFIHYZZYGZ-QFIPXVFZSA-N 457.559 5.251 0 40 JKAB COc1ccc(OC)c(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)s2)c1 12492137 SDCIAMVYIKZPMH-HXUWFJFHSA-N 484.540 5.159 0 40 JKAB COc1cccc(C(=O)N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c2cccc(C)c2)c1 12581007 IIGQOMYWVVSGBJ-UHFFFAOYSA-N 478.548 5.490 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 12604214 LASUFLCSZNEZQW-SCWSEQNSSA-N 478.511 6.005 0 40 JKAB Cc1nc(-c2ccco2)nc2sc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)c(C)c12 12606989 LDGAZPXAZKVEHX-UHFFFAOYSA-N 468.966 5.310 0 40 JKAB CCCCNc1nnc(SCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)s1 12868160 BBGHMFFFZJKZAH-QGZVFWFLSA-N 450.680 5.140 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccc(F)cc3)n(Cc3ccccc3)c2=S)cc1OC 13073549 XFPRYEQGRWQDDS-UHFFFAOYSA-N 478.593 5.375 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)Sc1ncnc3sc4c(c13)CCC4)oc1ccccc12 13098663 MRVXXOJQLORFPL-CYBMUJFWSA-N 475.595 6.207 0 40 JKAB CCc1cc2oc(=O)cc(COC(=O)c3nccnc3-c3nc4ccccc4s3)c2cc1Cl 13112552 HYFJEZKYRUTOGQ-UHFFFAOYSA-N 477.929 5.433 0 40 JKAB CCc1cccc2c(C(=O)[C@H](Sc3nnnn3-c3ccc(OC)cc3)c3ccccc3)c[nH]c12 13137248 SIWRBFIAMZUTCC-RUZDIDTESA-N 469.570 5.431 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccccc1F 13498173 VJFCGRJLGPGYJX-XMMPIXPASA-N 454.542 5.402 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c1 13498324 VHLBOSBAJGSFLC-SANMLTNESA-N 462.615 5.441 0 40 JKAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2cccc(C)c2)cc1 13501816 ANKZGYMHOZWAMT-DEOSSOPVSA-N 492.645 5.168 0 40 JKAB CCOc1ccc2nc(Cl)c(CN(CCc3ccc(OC)cc3)C(=O)c3ccccc3C)cc2c1 13562007 WSUNPXSYJJITDV-UHFFFAOYSA-N 489.015 6.489 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2ccccc2NC(=S)Nc2ccccc2)c2ccccc2)c1 13578932 KKHCBMSAYXOAIN-MHZLTWQESA-N 497.689 7.584 0 40 JKAB Cc1cccc(C)c1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 13583842 OTNMLNALLMDLES-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13682600 KGHDYISYZWTJAB-AWEZNQCLSA-N 475.825 5.136 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)c1 13880482 YHKIDRLQACWEKH-UHFFFAOYSA-N 496.013 6.135 0 40 JKAB Cc1ccc(-c2nc(NC(=O)Cn3c(C)cc(=O)n4nc(C)cc34)sc2-c2ccc(C)cc2)cc1 14255190 LPTCGSQAZQLNST-UHFFFAOYSA-N 483.597 5.159 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)cc1Cl 14270221 DSHMSDWBGOPFCX-UHFFFAOYSA-N 472.353 5.942 0 40 JKAB Cc1c(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)cccc1-c1nc2cc(Cl)ccc2o1 14274594 GMWILTVJQLMAAE-UHFFFAOYSA-N 494.060 6.876 0 40 JKAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 14401784 MOHVZCILBGTIMX-GOSISDBHSA-N 452.576 5.191 0 40 JKAB O=C(Nc1ccccc1)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2 15276826 LAHRMQCETFZSOJ-UHFFFAOYSA-N 462.553 5.970 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)Nc3c(C)cccc3C)N(c3ccccc3C)C2=O)cc1 15303546 QWNHEKFXKKQKJI-XQNSMLJCSA-N 485.609 5.736 0 40 JKAB O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)c1ccc(Cl)cc1 15441644 ACAOIDVEBKUKPI-UHFFFAOYSA-N 464.034 6.364 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 15480096 MFVAXSSKNDUCQD-ATIYNZHBSA-N 457.574 5.034 0 40 JKAB COc1cc(/C=C2\CCn3c2nc2scc(-c4ccccc4)c2c3=O)ccc1OC(F)F 16043640 YNDWFVAGTBPINI-LFIBNONCSA-N 452.482 5.679 0 40 JKAB O=C(NCCCCCCNC(=O)Nc1nc2ccccc2s1)Nc1nc2ccccc2s1 16545441 KAWUKQKDQGGTRY-UHFFFAOYSA-N 468.608 5.410 0 40 JKAB Brc1ccc(-n2cc(-c3ccccc3)c3c(SCc4ccccc4)ncnc32)cc1 16757957 LNLHFXLCBAXQSF-UHFFFAOYSA-N 472.411 7.142 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc3c(C(C)=O)c(C)n(-c4ccc(C)cc4)c3c(C)c2C)cc1 16779592 YYQGVEZOHPAYMI-UHFFFAOYSA-N 476.598 5.876 0 40 JKAB O=C(N[C@H](Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1ccc(Br)cc1 16790949 PSPUHMDXVDEYON-AWEZNQCLSA-N 491.427 6.294 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(Cl)c1 19820595 NRQHXPBDGBSLRD-RPWUZVMVSA-N 473.960 5.048 0 40 JKAB COc1ccc2c(c1)c(C(=O)CN1CCN(C3c4ccccc4-c4ccccc43)CC1)c(C)n2C 19860452 QMOIWPRJOBGKMQ-UHFFFAOYSA-N 465.597 5.066 0 40 JKAB Fc1ccc2[nH]c3c(N4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)ncnc3c2c1 20439335 NQHVNCPTDFLEKF-SANMLTNESA-N 471.967 5.815 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccc(OC)cc1 20491965 UFBHYIANDDLVFS-QFIPXVFZSA-N 487.021 5.647 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc2nsnc2c1 21595796 AUPLWACVKBHQKG-UHFFFAOYSA-N 465.947 5.280 0 40 JKAB CCN(CC)CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 22075521 PQQNQAWCZPOVQM-UHFFFAOYSA-N 460.243 5.766 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1 22109895 NOWWWLKZXOQNEY-UHFFFAOYSA-N 453.395 5.531 0 40 JKAB C[C@H](NC(=S)Nc1cccc(F)c1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182445 GLFYGBMFPPBWIT-SBUREZEXSA-N 472.630 5.265 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)Nc1cc(C(F)(F)F)ccc1Cl 32700098 JVNJBDQGAXPKEN-UHFFFAOYSA-N 482.698 6.446 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(Oc4ccccc4)c3)C2=O)cc1 32905161 ZHPPVLAJXVPWEP-KQWNVCNZSA-N 474.538 5.553 0 40 JKAB CC(C)CCn1c(SCc2cccc(Br)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114618 QYEONNYKUZDOQX-UHFFFAOYSA-N 496.474 6.503 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C(O)=NC2=S)cc1 34695395 WDHAWSZDZCRVEG-HZHRSRAPSA-N 487.537 5.408 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1Cl 34967118 YTCWCLUGAKENHB-UHFFFAOYSA-N 453.745 5.496 0 40 JKAB C[C@@H]1Cc2ccccc2N1c1nc2ncn(-c3ccc(Cl)c(Cl)c3)c(=S)c2c(=O)[nH]1 40385797 BLLCKBWEULJDSR-LLVKDONJSA-N 456.358 5.228 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641685 CMWPBUMZFNMBGS-AREMUKBSSA-N 470.621 5.400 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3C[C@@H](O)[C@@]2(O)C1 64453863 VOKRVQWGBJYQCH-BSMCXZHXSA-N 462.715 6.125 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21)c1ccc(Br)s1 68713132 NDVWMNFCUOSTBE-OAQYLSRUSA-N 476.779 5.171 0 40 JKAB C[C@H]1[C@H](C)C[C@@H](C(=O)O)[C@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 70471844 FZRIRHAXJWMMFP-KHOKKLMMSA-N 456.711 6.945 0 40 JKAB C[C@@H]1[C@H]2[C@]3(CC[C@H]1C)CC[C@]1(C)[C@@]2(C=C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@]21C)OC3=O 71877907 UVBLDLGZDSGCSN-KCNONDBWSA-N 454.695 6.540 0 40 JKAB biogenic,in-vitro CC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccc(Cl)cc2)C[C@H]1c1ccccc1C 95945111 TUODVYIDWDRSQN-SANMLTNESA-N 453.973 6.870 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 95949906 RZAKJRHDNDQBMI-PWGQJFPFSA-N 478.721 7.310 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4cccc(F)c4)C3=C(O)C2)cc1 100429692 MDJPGTGLJLUWEZ-MMTVBGGISA-N 456.517 6.404 0 40 JKAB CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c2cc1OC 100750847 QYICTIBSWPYCNK-ADXZGYQBSA-N 491.632 6.126 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 101037957 XQOMMHZCPXMMNP-ZRBLBEILSA-N 499.350 5.062 0 40 JKAB CC[C@@]1(C)Cc2ccccc2-c2[nH]c3nnc(SCC(=O)Nc4cc(Cl)ccc4C)n3c(=O)c21 101141647 QYKNYOMMOUXBNK-VWLOTQADSA-N 494.020 5.001 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)c3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@H]7C[C@H]67)[C@H]5C4=O)c3)cc2)cc1 102085517 YYYRFYDDMGZMLN-LMHMGINLSA-N 490.559 5.597 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1Cc1ccccc1 106681018 YNSDGHAPSRDYBI-XKZIYDEJSA-N 498.373 6.404 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)C2=O)c1 106707866 LFDAOODCMWHHTR-MTJSOVHGSA-N 468.372 6.562 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(F)cc1 106971555 YMIMWWIJFCQBIJ-UHFFFAOYSA-N 464.762 6.750 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 118918094 FASZIBYTQUHVDL-NCTNFPHXSA-N 497.720 6.332 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 222838156 LZVVWLZVYIYUFU-MUUNZHRXSA-N 472.629 5.549 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223065979 BODGAFXQMSODCF-RBUKOAKNSA-N 459.030 5.348 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223102347 GQFDATUISIZSGK-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 223181305 XFGAWUDYFKBVMR-JOCHJYFZSA-N 461.071 5.604 0 40 JKAB O=C(NCc1ccncc1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223211375 WBAKGRZHYFNWJR-LJAQVGFWSA-N 495.598 5.110 0 40 JKAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223319925 GQYIPHVTSKXWPH-HHHXNRCGSA-N 479.020 5.651 0 40 JKAB Cc1ccc(CSCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1 223441127 KBYBJFLUCQLQLX-KQWNVCNZSA-N 450.629 5.185 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1C 223592464 VEFHOWFXDWXWMX-RUZDIDTESA-N 493.445 5.076 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 223871981 JOAIBLZSKGHDHS-DHIUTWEWSA-N 480.014 6.362 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 223969070 PMPIRENONCSPLP-INIZCTEOSA-N 497.463 5.842 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224242732 YWKIKHHRBQTOSE-UIOOFZCWSA-N 453.615 5.424 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 224446498 ONTCSNSHXJAEFD-GOTSBHOMSA-N 484.383 6.965 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224513315 NAGVAFAXZROCDL-SFHVURJKSA-N 481.489 5.459 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 224527788 VKLRDNFLBQFKNN-QFIPXVFZSA-N 499.841 6.195 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1COc1ccc(C)c(C)c1 224626621 OXIQMDXWMOXTHS-UHFFFAOYSA-N 491.540 5.107 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3C)cc2)s1 224658472 ZCFSABVVINLXNW-RPBOFIJWSA-N 457.624 6.729 0 40 JKAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 224687803 VDINEFFYCQJTBW-UHFFFAOYSA-N 495.711 6.057 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224842985 MXDZACOJKDMUEP-GDLZYMKVSA-N 468.641 5.545 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224845774 SLGBRMVFANGMHU-LJAQVGFWSA-N 468.641 5.627 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)Nc1ccc(Oc2ccccc2)cc1 224878090 HAVCRGGOEXIYMA-UHFFFAOYSA-N 463.331 6.468 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224993740 REZXPNAGBGFITK-QHCPKHFHSA-N 462.678 5.825 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)o2)ccc1NC(=O)C(C)(C)C 225091161 HKQDAFJNLBWSEI-VXKWHMMOSA-N 464.591 5.153 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 225166765 XZUPZYPRXZBPHY-QZTJIDSGSA-N 481.489 6.198 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)ccc21 225168861 XWONYFGFASVSSF-UHFFFAOYSA-N 499.680 6.351 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225331394 ICWDVKJRGSEIHQ-RTBURBONSA-N 491.503 6.556 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1F)Nc1ccccc1 225533376 NIOXWVLMBDKDGF-CLJLJLNGSA-N 485.588 5.013 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225602244 JEBPFSPTFPQSRC-CJFMBICVSA-N 471.085 6.292 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 225604611 HRKFTCGYMQVMRC-OXJNMPFZSA-N 451.394 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 225615988 RGWBUHVFUHWFKN-JTSKRJEESA-N 481.489 5.949 0 40 JKAB CC[C@@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225627307 OHOJQDUEZYZAOC-YADHBBJMSA-N 493.069 5.392 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc2ccccc12 225705895 ZTVLCRKLKVYOOV-LJQANCHMSA-N 497.433 5.171 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)cc1 225711310 VHNHFJYJYXXNNX-GOSISDBHSA-N 477.468 5.039 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225742289 BQUQZYNYJNFXFL-KOSHJBKYSA-N 493.475 6.218 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 225944269 JMXWEHOKPGVZPD-SFTDATJTSA-N 466.699 5.134 0 40 JKAB S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(N2CCCCC2)cc(N2CCCCC2)n1 225970636 MQYKGGZJRBWBAR-UHFFFAOYSA-N 478.710 5.256 0 40 JKAB CC(C)(C)CNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 226061679 VPNDWLOPBRTDAP-UHFFFAOYSA-N 477.841 5.000 0 40 JKAB CCCOc1cccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)c1 254315972 FUIVCZNLHVAKFV-UHFFFAOYSA-N 478.577 5.098 0 40 JKAB CC(C)Oc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(F)cc2)O3)cc1 257225946 FINAAJXNFJABNV-GDLZYMKVSA-N 491.559 5.276 0 40 JKAB O=C(C[C@H]1CN(C(=O)Cc2cccc(Cl)c2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1 257294950 QWJSYLQJVTZXCB-RDPSFJRHSA-N 489.443 5.235 0 40 JKAB Cc1nc(-c2ccccc2F)sc1C(=O)N1CCC[C@@]2(C[C@@H](Oc3cccc(F)c3)CO2)C1 257327093 WZXBXIGEKCXKRO-KBMIEXCESA-N 470.541 5.239 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 408583534 ICRLOAVSLDPBHT-UHFFFAOYSA-N 486.593 5.080 0 40 JKAB COc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1NC(=O)c1ccccc1 408583931 KRBLDRIOTHJRKM-UHFFFAOYSA-N 472.566 5.015 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1Cl 408593247 PUICMWSXWDACBH-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)N(C)C5CCCCC5)cc4)cc3)C(=O)[C@@H]2C1 408675990 CHAUXSJIJZNEIS-IZZNHLLZSA-N 499.611 5.189 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)C(=O)[C@H]2C1 408679710 GYTFQGPKDBHOGD-VWNXMTODSA-N 479.536 5.037 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(C)c3C)nc2-c2ccc(Cl)cc2)cc1Cl 408696602 BDAPHHHOJYEBNE-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2Cl)CC1 408701171 STLCCWVTIHNZHS-UHFFFAOYSA-N 485.433 5.165 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(=O)O 408802175 YIFYKUQVTKBCMU-ARKTWFBQSA-N 495.621 5.603 0 40 JKAB CCCc1sc(NC(=O)c2ccc(OC)c(Br)c2)nc1-c1ccc(OC)c(OC)c1 408832698 IIGQEWVARZNBQF-UHFFFAOYSA-N 491.407 5.803 0 40 JKAB CCCCCC1=NN(C(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)[C@](O)(C(F)(F)F)C1 408952004 JNDUDAIBUKHHMD-RUZDIDTESA-N 476.539 5.811 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Br)cc2)nc2c(-c3cccc(Br)c3)cnn12 409041980 WQVKFWDZZRRXFG-UHFFFAOYSA-N 497.112 6.607 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)cc1 409100596 QLFLUFBWMUQRQZ-LFVJCYFKSA-N 488.565 5.339 0 40 JKAB CCc1ccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2Cl)cc1 409118657 QEUWHWJDASZRMJ-UHFFFAOYSA-N 455.212 8.054 0 40 JKAB O=C(O)c1ccc(COc2ccc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)cc2)cc1 409128025 KLXHSMIVMJTXCY-JJIBRWJFSA-N 473.550 5.633 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2)N1CCN(c2cccc(Cl)c2)CC1 409167953 PBSHQSRTKPJYGK-RZVVXSKCSA-N 498.070 6.599 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1OC 409169001 OQAOWYABTPHDSB-STZFKDTASA-N 468.575 5.166 0 40 JKAB O=C1OC(c2ccccc2Br)=N/C1=C/c1cccc(OCc2cccc3ccccc23)c1 409178970 LNVQZMKPSQLOSK-PCLIKHOPSA-N 484.349 6.526 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)o1 409205528 OTHVVYZMBPMHCO-ZVHZXABRSA-N 475.953 6.998 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4Br)cc3)C(=O)O2)cc1Cl 409205994 GOKPGGDSXJFAJQ-MTJSOVHGSA-N 496.744 5.975 0 40 JKAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)cc1 409345855 MKDDSMUALXGGJA-STZFKDTASA-N 478.595 6.229 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1O[C@@H](C)CC 409356456 GPSHOHVMCSSIDF-TTXZLZEXSA-N 482.602 5.554 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C)c1C)c1cc(C)cc(C)c1 409389305 OIIWKUQMOMOWRX-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 409411051 SVNKWVHYNZPFJJ-UHFFFAOYSA-N 450.604 5.515 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(Cl)c2)ccc1Cl 409411461 XEJZNPPLMATTLB-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB Cc1ccccc1CN(C(=O)COc1c(Br)cccc1C(=O)O)[C@H](C)c1ccccc1 585263377 ADGKCOREOCTRME-GOSISDBHSA-N 482.374 5.625 0 40 JKAB CN1CCCCCOc2ccc(C(=O)NCCc3ccccc3Cl)cc2Cc2cccc(c2)C1 643579600 BXZXLCJIDNBRJI-UHFFFAOYSA-N 477.048 5.898 0 40 JKAB CCCn1c(SCc2nc(-c3ccccc3OCc3ccccc3)no2)nc2ccccc2c1=O 669560112 PIFTUPITHWFYCL-UHFFFAOYSA-N 484.581 5.728 0 40 JKAB C/C(=C\CC[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)O 1534691095 SNZQBBATMLGADX-DQAFBZOLSA-N 468.678 6.499 0 40 JKAB COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)cc(C)c4o3)c2)cc(OC)c1OC 651676 FWFUKVLDBVJBGX-UHFFFAOYSA-N 466.921 6.043 0 40 JKAB Cc1ccc(O)c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc23)c1 689257 VDDFGOUFJSVMHI-UHFFFAOYSA-N 491.267 5.444 0 40 JKAB COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 720349 KCWOYLVXBSCURE-UHFFFAOYSA-N 460.365 5.559 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 848588 WAMMTFCXBXIVKI-UHFFFAOYSA-N 478.789 5.189 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1Cl 851913 KUEKGFGVYBNFSP-UHFFFAOYSA-N 473.754 6.006 0 40 JKAB COc1ccc(OC)c(-c2csc(N(CCc3ccccc3)C(=O)c3ccc(C)cc3)n2)c1 881043 LGFGYNWIYPTOHP-UHFFFAOYSA-N 458.583 6.025 0 40 JKAB Cc1ccc(C(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2-c2ccc(C)cc2)cc1 908332 SBCJABXINOCFSD-UHFFFAOYSA-N 475.643 5.558 0 40 JKAB CCc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(F)cc2)cc1 1333070 DYOGLJGPRBMISO-VWLOTQADSA-N 472.495 5.344 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(Cl)cc2)o1 1333613 DGZGLPKGFIHIIX-HSZRJFAPSA-N 456.995 5.679 0 40 JKAB COc1cccc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1 1365100 ICFBBCFZOFXTTN-XMMPIXPASA-N 477.630 5.606 0 40 JKAB Cc1ccc(NC(=O)COc2cc(C)c3c(c2)O[C@]2(C[C@@H]3c3ccccc3)CC(C)(C)NC(=O)N2)cc1 1421142 NSKFHYMJWKTHIO-AYWVHJORSA-N 499.611 5.413 0 40 JKAB Cc1ccc(OCC(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c(Br)c1 1916408 OKTRTMBESWGMED-UHFFFAOYSA-N 479.399 6.566 0 40 JKAB O=C(Cc1ccccc1)N[C@@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 2066233 BKXYCKAFFPUYEZ-HNNXBMFYSA-N 461.003 6.114 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1 2218013 ZMPAWKNEKCZRNQ-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB CCCCCCOC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 2264579 IYYFQBGGPJAMFE-UHFFFAOYSA-N 467.367 5.656 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2345625 XYPJRHXXWSQVPM-UHFFFAOYSA-N 476.463 6.660 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)sc1C 2345748 AKQYBXVUAIVMHF-OAQYLSRUSA-N 479.001 6.567 0 40 JKAB CCOc1ccc(-n2c(N)c(C(=O)N[C@H](C)c3ccccc3)c3nc4ccccc4nc32)cc1 2358465 FBLUKHJVSCAOHV-QGZVFWFLSA-N 451.530 5.046 0 40 JKAB CC(C)(C)OC(=O)NCCCC(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 2403555 WBFHEDSICDECNJ-UHFFFAOYSA-N 457.910 5.324 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(F)c3)n2-c2ccc(C)cc2)cc1 2446910 KYNHKOYRXCVRCS-UHFFFAOYSA-N 462.550 5.430 0 40 JKAB CCOc1ccc(-n2c(Cc3cccs3)nnc2SCc2cccc(C(F)(F)F)c2)cc1 2645181 XUOWCXHMXHBLGL-UHFFFAOYSA-N 475.561 6.629 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4cccc(Cl)c4)ncnc32)cc1 2974997 CMQHHYZEJVLUKR-UHFFFAOYSA-N 454.961 6.752 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)cc4)cc3N2)cc1OC 3011063 VRVLOZOBJVDPJV-OXQOHEQNSA-N 460.456 5.121 0 40 JKAB CC(C)c1ccc(CNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 3145036 SMRQOWBZVQLLTE-UHFFFAOYSA-N 491.440 5.629 0 40 JKAB CC(C)(C)c1ccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1 3224416 FICZRDCDDXABNT-UHFFFAOYSA-N 483.597 5.062 0 40 JKAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc(Cl)cc1Cl 3226303 IWZMPYNYKPYYKJ-JOCHJYFZSA-N 498.391 6.062 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C2CCCCC2)cc1 3269208 LSLWYHQEYFAVMJ-UHFFFAOYSA-N 450.608 5.807 0 40 JKAB O=Cc1cc(Br)ccc1OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1 3279642 UVHPJSNYFPLNGC-SDNWHVSQSA-N 473.326 5.733 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 3286828 SQLYTPINYWKXMY-INIZCTEOSA-N 473.623 5.006 0 40 JKAB Cc1cc2oc(=O)cc(COC(=O)c3oc4ccccc4c3CSC3CCCCC3)c2cc1Cl 3289211 JGDMHNZTUKWLSG-UHFFFAOYSA-N 497.012 7.424 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)cc1 3293565 ZXARWBJWDHNOMJ-UHFFFAOYSA-N 485.451 6.252 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc(C)c1C 3294166 JUXIIHGLACYEOS-UHFFFAOYSA-N 497.413 5.375 0 40 JKAB C[C@@H](OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C(=O)N1CCCc2ccccc21 3302209 HNHXHRPUCIAGCS-MRXNPFEDSA-N 476.985 6.141 0 40 JKAB CCCCOC(=O)CSc1nc2cc(-c3ccc(C)cc3)sc2c(=O)n1Cc1ccccc1 3317681 VVFHIZLCMCHUIF-UHFFFAOYSA-N 478.639 5.917 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c12 3352329 PTULYMJNPZLSBE-UHFFFAOYSA-N 494.498 6.608 0 40 JKAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1cn(-c2ccccc2)nc1-c1cccs1 3370593 LKHRREHVKNAJSJ-UHFFFAOYSA-N 468.534 5.553 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc[nH]3)nnc2-c2cc(Cl)ccc2OC)cc1Cl 3438270 LCRGYWVQMMRCKW-UHFFFAOYSA-N 489.384 5.561 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1)C(=O)Nc1ccc(Cl)cn1 3455329 QXGGZOWUSLXOES-MRXNPFEDSA-N 496.036 6.052 0 40 JKAB CCOc1ccc(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)cc1 3653880 FVXSWPYGLOZBBR-UHFFFAOYSA-N 495.534 5.035 0 40 JKAB aggregator CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(Cl)cc4)o2)N3)C1 3960137 GEFLEXYPFNKKFN-IBGZPJMESA-N 457.939 5.605 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(=O)O[C@@H]2C[C@@]3(C(C)C)CC[C@]2(C)O3)cc1 4110261 YXOIJWVOPLUIGT-PZUNEJSGSA-N 457.592 5.059 0 40 JKAB c1ccc(CC2CCN(c3nc4ccccc4nc3N3CCC(Cc4ccccc4)CC3)CC2)cc1 4156812 VQAAELPUGCJRKL-UHFFFAOYSA-N 476.668 6.548 0 40 JKAB O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(SCc3cn4ccccc4n3)oc2c1 6134360 JCGJEDVAUQFCQH-UHFFFAOYSA-N 470.963 5.222 0 40 JKAB Cc1cccc(C)c1-n1nnnc1[C@@H](Nc1ccc(I)cc1)c1ccccc1 6443509 KJHXDCWXQJLUKS-FQEVSTJZSA-N 481.341 5.085 0 40 JKAB CCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCCCCCC)cc3C2=O)cc1 8427196 ZNGHMRBFDBZIIK-UHFFFAOYSA-N 479.573 5.961 0 40 JKAB C[C@@H](NC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)c1ccccc1 8444645 XEWLPHULGYTRGJ-UPRAQXHNSA-N 493.327 5.797 0 40 JKAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)cc1 8594212 CIPSVDDIZOTXGC-UHFFFAOYSA-N 483.612 5.947 0 40 JKAB aggregator O=C(Nc1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)o1)c1ccccc1 8686289 GENZZNXYGGKUHV-UHFFFAOYSA-N 456.354 6.588 0 40 JKAB aggregator Clc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCN(Cc3ccccc3)CC2)cc1 8717712 QYSRCSQYYNOOGP-RUZDIDTESA-N 478.423 6.529 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)o1 8727504 LIHRONNGYVIXPS-INIZCTEOSA-N 456.543 5.070 0 40 JKAB CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N2c2ccc(Cl)cc21 8744299 MADIIQGSOCQSKO-CLAROIROSA-N 483.395 5.389 0 40 JKAB NC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(C(F)(F)F)c2)c2c(c3ccccc3oc2=O)O1 8747776 SSXSIVKRDZLSGR-HXUWFJFHSA-N 493.437 5.250 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810225 ZRSYCUPYSFXEHK-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc1 8831159 NGMSVTGDAOUZJY-IZZDOVSWSA-N 457.555 5.647 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)ccc1NC(=O)c1ccccc1Cl 8835585 IDPKUGQXHXBIRB-UHFFFAOYSA-N 498.004 5.515 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1 8900286 JSTHJNPUGRRVBX-FYWRMAATSA-N 482.971 6.857 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)S[C@@H]2c2ccc(Cl)cc2)cc1 8917141 VDXHXGSYTSQAGK-RAWKODRKSA-N 498.047 8.047 0 40 JKAB CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC[C@H]2C)sc2c1CC[C@@H](C(C)(C)C)C2 8918646 OMJDTVYJYGLVRT-TZIWHRDSSA-N 495.733 6.527 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OC(=O)c1cccs1 8923407 YDGWTARZLIQHLI-OAQYLSRUSA-N 483.615 5.233 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)c1nnc(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)o1 9049712 BZTIVVLYRCDQLZ-QVKFZJNVSA-N 467.497 5.960 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3cccnc3)n2-c2ccccc2C)c1C 9128073 TTZNEWMPKWITHY-SFHVURJKSA-N 489.601 5.123 0 40 JKAB CCc1c(C)sc2nc(SCc3nc4ccccc4s3)n(C[C@@H]3CCCO3)c(=O)c12 9181555 ILTNLELIXLALKU-AWEZNQCLSA-N 457.646 5.410 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(C2CCN(Cc3ccccc3)CC2)C4)cc1 9184073 OUQVYCZORXRUOB-UHFFFAOYSA-N 482.580 5.285 0 40 JKAB biogenic CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)[C@H](C)CC)c(Cl)cc12 9187599 HCQUJQFBHGZOHI-NSYGIPOTSA-N 499.991 6.036 0 40 JKAB CCn1c(CN(C)[C@H](C)c2nc3ccccc3s2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9198518 ZNWNERJXGYDOFJ-GOSISDBHSA-N 497.690 5.034 0 40 JKAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)n2)cc1 9205869 HXCJXVCSRGRDFZ-UHFFFAOYSA-N 452.539 5.378 0 40 JKAB O=C(/C=C/c1ccc(OCc2ccccc2)cc1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 9244413 YBVPMMSKFCICLS-SFQUDFHCSA-N 485.971 6.173 0 40 JKAB COc1ccc(NC(=O)c2c(-c3ccc(OC)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 9266644 MDMYHFSRDVKSNN-UHFFFAOYSA-N 491.591 6.681 0 40 JKAB O=C(CSc1nc2ncc(Br)cc2[nH]1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 9307475 DIDLYXRUNGWUAZ-UHFFFAOYSA-N 499.234 5.489 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)s1)N(Cc1ccccc1)Cc1nc2ccsc2c(=O)[nH]1 9337390 CONFMRUZMBWKIP-WYMLVPIESA-N 483.618 5.955 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)cc2)n2nc(SC)nc2N3)cc1 9344740 PVYGEWISKXECHK-UIOOFZCWSA-N 498.608 5.967 0 40 JKAB Cc1cc(Br)cc2c(C(=O)Nc3ccc(Cl)cc3)cc(-c3ccccc3)nc12 9371742 CVUJPVUIWMDING-UHFFFAOYSA-N 451.751 6.878 0 40 JKAB COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3ccc(C)cc3C)C2)nc2ccccc21 9382417 KBCNGWQXUDBWRW-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc1 9426131 FRHKTXXSZVIUGZ-INIZCTEOSA-N 494.016 6.761 0 40 JKAB CCOc1cc(/C=C2/N=C(c3cccc(OC)c3)OC2=O)ccc1OC(=O)c1ccccc1Cl 9435029 AIVJKPAHUJIPTR-FYJGNVAPSA-N 477.900 5.311 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2Cc2ccco2)c1 9496737 SHASMFLBTUIPQB-UHFFFAOYSA-N 473.385 5.932 0 40 JKAB COc1ccc(-n2c(SCc3nc4ccccc4s3)nnc2[C@H](C)N2CCCCC2)cc1 9547335 GYDPEFXJWMQAEF-KRWDZBQOSA-N 465.648 5.725 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)c3c(C)[nH]c4ccccc34)n2C[C@H]2CCCO2)cc1 9579107 RYQGOBFETGBGPA-YLJYHZDGSA-N 476.602 5.286 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@](O)(c2c[nH]c3ccccc23)c2cc(Br)ccc21 9614516 WWSXDKIWIWALRK-HHHXNRCGSA-N 489.413 6.145 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 9632904 PGCHVGKNCPBUPI-UHFFFAOYSA-N 452.919 5.421 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OCc2cccc(C)c2)cc1 9905589 NIKKGEDTPMODKX-AREMUKBSSA-N 481.556 5.102 0 40 JKAB C[C@@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1CCC(c2nc3ccccc3o2)CC1 9984652 APHCZWHNLKMUPT-LBPRGKRZSA-N 452.769 5.995 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 10038209 NULDDMBOZCCCDW-UHFFFAOYSA-N 462.502 5.398 0 40 JKAB COc1cc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(C)cc3)n2C)cc(OC)c1OC 10042305 BTSKAQYIASECCD-DQSJHHFOSA-N 474.582 5.496 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3)oc2cc1C 10120421 ZPVGYKUWZRNTFO-UHFFFAOYSA-N 470.956 7.263 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2c3ccccc3Oc3ccccc32)cc1C 10246434 UUFAYEGDXDETHY-UHFFFAOYSA-N 488.543 7.178 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2N1S(=O)(=O)c1ccccc1 10325599 FPNPBIQGBGTTTI-CQSZACIVSA-N 494.922 5.751 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 10449721 LRBJJWDSDMPNLQ-INIZCTEOSA-N 475.397 5.167 0 40 JKAB O=C(CSc1nccn1Cc1ccccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 11027563 AXLKTPPTDJFEHY-UHFFFAOYSA-N 460.308 5.988 0 40 JKAB Cc1ccc(-c2onc3ccc([C@@H]4Oc5ccccc5[C@H]5CC(c6ccc(Cl)cc6)=NN45)cc23)cc1 11666737 OCOLTDIOZUGZFZ-OFSOJUDTSA-N 491.978 7.699 0 40 JKAB COc1cc(CNC(=O)CCc2c(-c3ccccc3)[nH]c3ccc(F)cc23)cc(OC)c1OC 11710673 PUWVVTRJDVXOOB-UHFFFAOYSA-N 462.521 5.249 0 40 JKAB COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12 11852530 IDHAUAVUPGVWMV-UHFFFAOYSA-N 464.546 6.669 0 40 JKAB O=c1c2c3c(sc2nc(SCc2cccc(C(F)(F)F)c2)n1-c1ccccc1)CCCC3 12377078 MKGVBYAPDIGAAI-UHFFFAOYSA-N 472.557 6.637 0 40 JKAB C[C@H](CNC(=O)C1C[C@@H]2CC[C@H](C1)C21SCCS1)c1nc2ccccc2n1C(F)F 12507288 SHTLJYICMJYULK-WZYMTQMTSA-N 451.608 5.264 0 40 JKAB O=C(Cc1csc(-c2ccccn2)n1)Nc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2s1 12527039 VMLJZNKLJNJGDX-UHFFFAOYSA-N 497.527 6.077 0 40 JKAB Cc1ccn2c(NC(=O)COc3cccc(Br)c3)c(-c3ccc(F)cc3)nc2c1 12567090 WVVZFDSQUHTPOW-UHFFFAOYSA-N 454.299 5.229 0 40 JKAB O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1sc2cc(F)ccc2c1Cl 12631949 SJBFNEKBQCWDHO-UHFFFAOYSA-N 467.949 6.080 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 12692867 RNGIUOPMOGAETF-LBPRGKRZSA-N 471.608 5.723 0 40 JKAB Cc1cnc(C(=O)N(Cc2cccc(C(F)(F)F)c2)Cc2cccc(C(F)(F)F)c2)cn1 12747606 AWHHKIYHMUIXBK-UHFFFAOYSA-N 453.386 5.665 0 40 JKAB CC[C@H](NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccccc1)c1ccc(C)cc1 12748923 VMUWASRUKZOWRU-QHCPKHFHSA-N 460.603 5.563 0 40 JKAB CCCCCCn1c(SCc2nc3ccccc3[nH]c2=O)nnc1-c1ccc(Cl)cc1 12782947 DWZJLAIVCLHLJR-UHFFFAOYSA-N 453.999 5.708 0 40 JKAB COc1ccc([C@H](CNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2OC)N2CCCC2)cc1 12803023 SBXMVBRRKRJOQT-MHZLTWQESA-N 496.611 5.123 0 40 JKAB O=C(Nc1cccc(NC(=O)c2cc(C3CC3)nc3c2nc2n3CCCCC2)c1)c1ccco1 12869438 NEICEWMSCOAJTN-UHFFFAOYSA-N 455.518 5.133 0 40 JKAB O=C(CNC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccccc1Br 12933430 ADUQWVGLSXCJEY-UHFFFAOYSA-N 468.134 5.384 0 40 JKAB Cc1cccc(C)c1NC(=O)CNc1nc(CSc2ccccc2)nc2sc3c(c12)CCCC3 13039007 OABCJVTXNKZLTG-UHFFFAOYSA-N 488.682 6.530 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1COC(=O)c1c(C)nn(Cc2ccccc2Cl)c1Cl 13129256 QXJUVRCRTKLCHR-UHFFFAOYSA-N 459.417 6.818 0 40 JKAB Cc1sc2nc(CN3CCCC3)nc(NC[C@H](c3cccs3)c3c[nH]c4ccccc34)c2c1C 13138645 IGDKOZFKJGACOA-NRFANRHFSA-N 487.698 6.691 0 40 JKAB COc1ccc2c(COC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)cc(=O)oc2c1 13141988 KJWCVVWVONIGPH-UHFFFAOYSA-N 477.925 6.089 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)COc3ccc4c(CC)cc(=O)oc4c3)cc2)cc1 13145686 WMRZRIUSNSVMKU-UHFFFAOYSA-N 486.524 5.024 0 40 JKAB O=C(Nc1ccccc1)C1CCN(C(=O)c2oc3ccccc3c2COc2ccccc2)CC1 13164690 NADQLTPNFHTZSX-UHFFFAOYSA-N 454.526 5.503 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494984 YMZYUJOFFGYBAK-RUZDIDTESA-N 474.584 5.231 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13497554 HTVRGWOGLHDSMZ-RUZDIDTESA-N 450.604 5.329 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(C)cc1 13498290 DSXWHNFUIGHFQZ-MHZLTWQESA-N 476.642 5.437 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)c1ccccn1 13502167 WJZNYUZZCGLBEL-AREMUKBSSA-N 459.565 5.362 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(F)c2)c1 13502261 UFBBTCOKCJIFTL-RUZDIDTESA-N 461.537 5.066 0 40 JKAB Cc1sc(NC(=O)CCC(=O)OCC(=O)c2ccc(Br)cc2)nc1-c1ccccc1 13574946 NIRIRBKMQOTCKW-UHFFFAOYSA-N 487.375 5.026 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCc4cc5c(cc4[C@@H]3C)OCCCO5)cc12 13593396 QRBQUARFJGIQJY-KRWDZBQOSA-N 459.571 5.316 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)s1 13758958 NOBYTPPVMKRPEW-IBGZPJMESA-N 486.380 5.900 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)Oc1ccccc1Cl 13870892 ZERMKGMWDMZVCL-CQSZACIVSA-N 465.406 5.784 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)Nc4nc(-c5cc(C)n(C)c5C)cs4)CC3)c2c1C 14170823 RKSVLSJCMDSMNB-UHFFFAOYSA-N 480.663 5.242 0 40 JKAB Cc1csc(=O)n1CCCC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 14198529 GXEKIUFJEJYMGD-UHFFFAOYSA-N 481.021 5.163 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)C(C)(C)C)ccc3o2)cc1Br 14269854 QUJSUCPUPOMXNS-UHFFFAOYSA-N 462.369 5.125 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1 14275526 DOCIRBWIWWKRQX-UHFFFAOYSA-N 475.570 5.665 0 40 JKAB O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14277399 TZCPDBVDGRBQFK-UHFFFAOYSA-N 491.243 5.911 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414901 VWFMXBYWIYISJD-UHFFFAOYSA-N 497.488 5.368 0 40 JKAB O=C(CCc1ncc(-c2ccccc2)o1)Nc1ccc(-c2nc3ccccc3n2C(F)F)cc1 14802077 HILNMCBHCJYLOD-UHFFFAOYSA-N 458.468 6.325 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)c(Cl)c1)N(CCCn1ccnc1)C3=O 15671134 YINVPFGCXHZTCL-JOCHJYFZSA-N 482.367 5.549 0 40 JKAB FC(F)(F)[C@H]1CCCN(Cc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)C1 16695694 WUJNCELNKSPYHE-FXAWDEMLSA-N 456.302 5.831 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(SCC(=O)c4ccccc4)ncnc32)cc1Cl 16758096 GUKRJPLCVKQSFN-UHFFFAOYSA-N 469.997 7.024 0 40 JKAB O=C(N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)OCc1ccccc1 16931429 AXGBGCZDGIBZPI-HHHXNRCGSA-N 497.616 6.091 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)c1 17135356 QWTCOPHQUHOCLV-UHFFFAOYSA-N 457.534 5.594 0 40 JKAB COc1ccccc1OCc1nnc(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)o1 19928542 NDJHOIHLISGDCE-UHFFFAOYSA-N 465.318 5.306 0 40 JKAB CCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@@H]3C)cc2)cc1 20192630 YWNSWERHIQJTRH-KRWDZBQOSA-N 483.634 5.727 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)c2cccc(Cl)c2)cc1 20235399 YEMDCDIZHMFYMU-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB CN1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCc4ccccc4)n32)C1 20389659 CVAGGUUBPNWEDW-UHFFFAOYSA-N 494.045 5.029 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 20457216 JXDSIJRQISDHIP-AREMUKBSSA-N 498.620 5.323 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20488192 OUGYDEYHBIPVOH-QHCPKHFHSA-N 471.022 5.420 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 20494011 SYAZGDUXGIPQMC-DEOSSOPVSA-N 462.596 5.377 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3Cl)cc2)C1 20569377 ALRMSBFEJHDGIU-OKILXGFUSA-N 472.463 5.469 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 20610922 MNGLHNNGJFGMEO-UHFFFAOYSA-N 485.769 5.633 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 22109899 GMJIJFXWQBICEE-UHFFFAOYSA-N 487.840 6.185 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1 22110192 UAPCZDFAGVFMHA-UHFFFAOYSA-N 487.412 6.246 0 40 JKAB Cc1cc(C)cc(N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)c1 22428115 KVSSAUUXBSLRFR-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)c(Cl)c3)nc(N3CCC(C)CC3)n2)cc1Cl 22564039 DRTVZJGBLBNFFX-UHFFFAOYSA-N 457.409 6.519 0 40 JKAB CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1ccccc1N1CCN(c3cccc(Cl)c3)C[C@@H]12 25184334 ZOVCZUUYMFYBOT-VPUSJEBWSA-N 456.977 5.000 0 40 JKAB c1ccc(-c2csc3nc(CN4CCOCC4)nc(N[C@H]4CCCc5ccccc54)c23)cc1 25396138 JEDUCYOAUGVBPX-QHCPKHFHSA-N 456.615 5.680 0 40 JKAB CC(C)N(C(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)o1)c1ccccc1 26441814 HJJZSFXNORCVPC-UHFFFAOYSA-N 452.363 5.489 0 40 JKAB Cc1cc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(C)c1Cl 26781407 SNFWKNCDNJHFQI-VWLOTQADSA-N 465.037 5.104 0 40 JKAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(Cl)c(C)c3)CC2=O)c1 31903616 RMGUTFXYZITVGW-UNMCSNQZSA-N 490.003 5.267 0 40 JKAB COc1cc(C(=O)NC[C@H](c2ccco2)N2CCCC2)ccc1OCc1ccc(Cl)cc1Cl 32972166 GWLWYHGBACJBPU-OAQYLSRUSA-N 489.399 5.741 0 40 JKAB O=C(COc1ccccc1F)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1 33000406 ZFNZGPGJTDXBOU-UHFFFAOYSA-N 467.547 5.184 0 40 JKAB Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccc3c(c1)OCO3)O2 35047210 PUKFFHDKQXVJAY-WNCULLNHSA-N 489.358 7.118 0 40 JKAB COc1ccccc1NC1=NC(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)S1 35645437 OSDQHSDASBMDNP-OEAKJJBVSA-N 480.973 6.019 0 40 JKAB O=C(COC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21)Nc1ccccc1-c1ccccc1 39622571 GHJFEHMTFQMYIN-RPBOFIJWSA-N 482.580 5.231 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2Cl)cc1 44840292 JVLNYKZAWLUTJG-SFHVURJKSA-N 485.049 6.238 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c(C)c1 44899691 LXCLPZLJUUCZHI-PIKZIKFNSA-N 458.627 5.611 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)Nc3nnc(SCc4ccccc4F)s3)no2)cc1 46086936 WPMDOLPQAPNDFP-UHFFFAOYSA-N 484.578 6.056 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1cc(C(=O)NCc2cccc(Br)c2)[nH]n1 48986640 PCQNCABONRWAQM-UHFFFAOYSA-N 471.355 5.340 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1cccc2ccccc12 59186114 KKXVOYIDGDFYGV-QRVIBDJDSA-N 475.466 6.939 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 59461289 RZJPNAJSKQPEKN-UHFFFAOYSA-N 475.422 7.156 0 40 JKAB CC[C@@H](C(=O)N1CCC(NC(=O)c2cnn(-c3ccc(C)cc3)c2C(F)(F)F)CC1)c1ccccc1 68821648 JSRNDGCRVMAFSY-JOCHJYFZSA-N 498.549 5.114 0 40 JKAB O=C(c1ccc(Oc2cccc(Br)c2)nc1)N1CCCN(Cc2cccs2)CC1 69930476 IGUJMHNNSHLIDF-UHFFFAOYSA-N 472.408 5.046 0 40 JKAB COc1cccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NO2)c1 72314546 COZHDAXYBCIZOG-QFIPXVFZSA-N 475.342 5.832 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nc3ccsc3c2=O)c(C)c1 72328285 XPISOLQUXRVPOX-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB CC(C)(C)c1cc(C(C)(C)C)c([C@H](O)c2ccccc2)c(C(C)(C)C)c1[C@H](O)c1ccccc1 96171613 CORQHSBOJQIKFG-FQLXRVMXSA-N 458.686 7.743 0 40 JKAB O=C(COc1ccccc1F)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 96398739 YHXRHIJYBLKGKK-TWNBJZMYSA-N 452.576 6.151 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)c4ccccc4)[C@H](c4ccccc4)C3=C(O)C2)cc1 100425887 NZYDDPIATHLTOE-XYFQYJLHSA-N 484.599 7.859 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)nnc1-c1cccs1 102891113 PYDHKLRKJIJFNN-BRSBDYLESA-N 468.648 5.037 0 40 JKAB CC(C)CCn1c(SCC(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(Cl)ccc2c1=O 103063364 KXUGVRWDUMTELB-TVKQPGBESA-N 462.059 5.129 0 40 JKAB CCCC[C@@H](CC)CN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104225512 FCDZNXSGMJHPLS-MGARTEIISA-N 482.062 5.650 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3cccc4ccccc34)C2=O)c(Br)cc1O 106720697 KZZLHIADQPBRLW-NHDPSOOVSA-N 484.371 5.943 0 40 JKAB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCCC)C(=O)O)C2=O)cc1OC 109593913 OWRMZTRCCJDWJJ-WXNAFCGMSA-N 493.691 6.279 0 40 JKAB CC(=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 118930465 ZOWCBYCKIFFBCB-NNTVSWFTSA-N 466.709 8.448 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)cc1 138685144 PXKWJKOPUSZDIL-UHFFFAOYSA-N 482.989 5.700 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1c1ccc(Cl)cc1 210201195 WHLFYQXUEXGQLS-FYJGNVAPSA-N 456.350 6.813 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](CC)C(=O)NC(C)C)cc1OCC 222595244 ZILLAXFUUJBUEZ-QHCPKHFHSA-N 489.056 5.402 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 222670832 HKNQBCQGWYIZKM-SANMLTNESA-N 481.011 5.434 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 222848715 QSDJNXRFXVJIRZ-QGZVFWFLSA-N 465.421 5.484 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc2c(c1)CCCC2 222931777 NPQRAVKLLZWSTN-GOSISDBHSA-N 483.033 5.535 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223216145 CGOLYMWAPBVNAO-RUZDIDTESA-N 499.655 5.611 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223365424 PXZDBAUSJAKTLK-LJAQVGFWSA-N 464.565 5.152 0 40 JKAB CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223428759 KIQJLNLOIMSDJK-XMMPIXPASA-N 455.385 5.442 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 223704153 QMHOEWBYKDDQMK-QHCPKHFHSA-N 459.030 5.264 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 223821509 PDFXXNCZDQRPPJ-KRWDZBQOSA-N 463.018 5.188 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 223908772 JDOJFHXERSMGNQ-RXFWQSSRSA-N 497.466 6.091 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)ccc1Cl 223909126 AGCVDDKWLVVBPG-IZZNHLLZSA-N 488.060 6.077 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224070769 XMPOOULSUFKLAX-NRFANRHFSA-N 450.623 5.227 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3cccc(Cl)c3)c2)cc1 224152140 KHCHOISOZVLNNK-UHFFFAOYSA-N 467.949 6.137 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 224243069 JJYGQTQODIYIAI-RUZDIDTESA-N 483.439 5.702 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(C)cc1 224269484 SFYZXEQGMFUFCV-AREMUKBSSA-N 450.623 5.329 0 40 JKAB CC[C@@H](NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 224462385 OHJPXLRDZMYWLD-HXUWFJFHSA-N 487.449 5.124 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 224604912 JESRMTVFSIHMJC-DEOSSOPVSA-N 473.082 5.482 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224766464 MWGLZPVHJQTJMW-VWLOTQADSA-N 466.984 5.186 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224786223 CYMMYVJNPRUEDQ-HHHXNRCGSA-N 472.629 5.155 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCC3)c2C)c(OC)c1 224803338 PZOVAKHUMQLZDJ-FTJBHMTQSA-N 476.646 5.809 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 224811175 BPDJFSBDQWWZDM-HXUWFJFHSA-N 473.082 5.830 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)c(OC)c1 224818962 PFFKUADOXKXFIC-LOSJGSFVSA-N 492.000 6.189 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 224850155 LVOFDRUJBWAWCS-SFHVURJKSA-N 493.500 6.342 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2C)cc1 224858761 UBWNLKPRNXSJQR-UHFFFAOYSA-N 478.492 5.036 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224887252 XJYYLFFQFKQNFI-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 225175421 BPUQHWCSKHROJL-CVEARBPZSA-N 485.452 5.698 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 225351137 FRPZMXLKPQZNMH-FTJBHMTQSA-N 472.589 5.976 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccccc1 225370564 DOZLUEGBIWTOGD-SANMLTNESA-N 450.623 5.144 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1)Nc1ccc(F)cc1 225596035 ZVVKMOLOGVWIKF-CLJLJLNGSA-N 485.588 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 225633030 ILTZZZZPNFJJCZ-CYFREDJKSA-N 459.030 5.564 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225760687 IGNDKODCQDLTMD-HHHXNRCGSA-N 460.593 5.089 0 40 JKAB O=c1c(=Cc2ccc(-c3ccccc3Cl)o2)sc2nc(-c3ccccc3Br)nn12 254402848 KTMYYLUUZYUURR-UHFFFAOYSA-N 484.762 5.042 0 40 JKAB CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]21C 256411144 DGRKFKQXESLUJC-LZDCQXFDSA-N 496.732 7.747 0 40 JKAB C[C@@]1(Cc2ccccc2F)Cc2cc(CCC(=O)N(CC(=O)O)Cc3cccc(F)c3F)ccc2O1 257214957 COCBHEXITUHDGV-MUUNZHRXSA-N 497.513 5.086 0 40 JKAB CN(C)Cc1ccc(-c2cn(C(=O)OC(C)(C)C)nc2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1 257333758 YCXXNKLETLJESF-OAQYLSRUSA-N 484.641 5.509 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc2O1 260763927 IOKKWQUIWVDUPZ-FXAWDEMLSA-N 479.042 5.002 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260922409 GPJDQZBPTNBCQB-VFNWGFHPSA-N 483.461 5.294 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)Nc1c(F)cccc1F 408559128 LHZKRAPVTUVNQA-UHFFFAOYSA-N 487.311 5.090 0 40 JKAB COc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCc1cccc2ccccc12 408560420 ZJTZPXHRSANPOB-UHFFFAOYSA-N 482.805 7.455 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(CN2CCc3ccccc3C2)cc1 408564570 WVKIKQITHIXJRR-UHFFFAOYSA-N 453.586 5.123 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)o1 408638009 POOQIJHJWUOFGE-UHFFFAOYSA-N 457.861 5.360 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408645047 SCEAHYHILYPNHD-MRXNPFEDSA-N 455.341 6.086 0 40 JKAB C[C@H](NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)c1ccccc1 408672858 XQKDNHMHXBDQJV-INIZCTEOSA-N 479.363 6.243 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 408695740 YAOSSOXNAHCKAH-QFIPXVFZSA-N 472.994 5.554 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)nc2-c2ccc(Br)cc2)cc1Cl 408695876 UMPGLHZFGGMVAK-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408801600 UVOKNPXCHHQLHW-USXRYGPLSA-N 457.619 6.902 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O 408802193 XMGBUHZCQVBBIB-NDDKWJIQSA-N 461.582 7.140 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2s1)c1ccc(F)cc1 408980891 GHRCGKXTXPVPFE-IAGOWNOFSA-N 454.548 5.090 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)C[C@@H](NC(=O)c4ccccc4)c4ccccc4)cc3)sc2c1 408982518 YFRKBWGTAAAKSO-AREMUKBSSA-N 491.616 6.772 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(Cl)cc3)N2[C@@H]1c1ccccc1OCC 408988279 HNNUWNGTBAEKNI-JOCHJYFZSA-N 454.979 6.034 0 40 JKAB Cc1cccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccc(Cl)cc2)c1 409095890 IXXGQWVMJMAVNJ-UHFFFAOYSA-N 460.817 7.495 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)n(-c3ccc(C)cc3)c(=O)c2c1C 409109453 FDFSAZBWSUBCPU-UHFFFAOYSA-N 498.073 6.319 0 40 JKAB CCCc1sc2nc(SCCOc3ccccc3Cl)n(-c3ccc(CC)cc3)c(=O)c2c1C 409115328 LXIGJJFFFYXXKZ-UHFFFAOYSA-N 499.101 7.095 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3ccc(F)cc3)n(-c3ccc(C)cc3)c(=O)c2c1C 409117339 XLIQDOHGPZQZQU-UHFFFAOYSA-N 467.591 5.496 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)c1 409140714 ICVKGMWOIJGUKI-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C 409164130 CTUFHEKBUAFFRZ-UHFFFAOYSA-N 465.804 5.246 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4C)C3=O)cc2)c1 409165077 SBSSOCDBNXEVET-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1 409169347 XQUSETQARLTHNP-GOSISDBHSA-N 470.616 5.232 0 40 JKAB O=C1Oc2ccc3ccccc3c2C2=C[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]12 409336163 SREDWXRFEGOQLV-DRBLOIPVSA-N 471.512 5.362 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)cc2)c1 409354891 AKVBFXWBCVKJAN-XKZIYDEJSA-N 478.957 5.907 0 40 JKAB Cn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1Cl 409359792 YEIUPXLFKRNXGC-UHFFFAOYSA-N 496.634 6.480 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1 409365304 ZBSRFNWSLIPTLX-UHFFFAOYSA-N 479.042 5.311 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc2Cl)c1 409408959 FKIRKYJECRVOSJ-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB CC(C)CCN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(C(C)(C)C)cc1)O2 585267550 PKZCLDARVCFETQ-GDLZYMKVSA-N 465.634 5.883 0 40 JKAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCCn3cc(C)cn3)c2)CC1 585273501 RXFBDXKHHHQHHA-NDEPHWFRSA-N 481.612 5.250 0 40 JKAB Cc1nc(/C=C/C(=O)N2CCC[C@@H](c3cc4ccccc4c(Nc4nccs4)n3)C2)cs1 585291166 LGLWJNLRELMZMA-GFOMBABLSA-N 461.616 5.619 0 40 JKAB COc1ccccc1N(C)CCC(=O)N1CCCCCOc2ccccc2Oc2ncccc2C1 643563087 ULYDNMCRRSNQFN-UHFFFAOYSA-N 475.589 5.300 0 40 JKAB CCN1CCN(Cc2ccc(C(F)(F)F)cc2)CCOc2ccccc2Oc2ncccc2C1=O 643571844 NCHDFHDMXVDLAE-UHFFFAOYSA-N 485.506 5.249 0 40 JKAB C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1cccc2ccccc12)CC(=O)O3 1614470903 BAIGPTHTFBKKCQ-CLOONOSVSA-N 498.575 6.468 0 40 JKAB biogenic NC(=O)c1cccc(-c2cccc([C@@H]3CCCN(C(=O)C4(c5cccc(F)c5)CCCC4)C3)n2)c1 2037846459 ZEXOLUFGRYVBRN-JOCHJYFZSA-N 471.576 5.205 0 40 JKAB CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 916028 BOUIXFHERHJZHN-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB CC[C@H](C)OC(=O)COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 957122 FDBUCKPQJVHGFU-ZDUSSCGKSA-N 480.435 5.217 0 40 JKAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)c1ccc(Cl)cc1 990575 ZRBMGKZMWHTIIT-UHFFFAOYSA-N 488.710 5.487 0 40 JKAB COC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)[C@H](C(=O)OC)[C@@H]1c1ccc(Br)cc1 1019501 RKXJOCGEYNIHIZ-SFTDATJTSA-N 470.363 5.129 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)Nc2ccc(C)cc2C)cc1 1224668 ICFFIGIFOSRESF-UHFFFAOYSA-N 485.653 6.170 0 40 JKAB COc1cc(OC)cc(C(=O)N(Cc2ccc(F)cc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1 1366510 SHIHUYKGSGFFNP-UHFFFAOYSA-N 474.532 5.144 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccccc2Cl)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 1371103 BMHHYTXXZJFDHL-UHFFFAOYSA-N 475.976 6.041 0 40 JKAB COc1cc(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(Cl)cc1Cl 1392307 PFBCCFKEARDUJN-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CC[C@H](C)N1CN(c2ccccc2)C2(CCN(CCCSc3ccc(F)cc3)CC2)C1=O 1641820 DVXOLMIHFBKPRK-NRFANRHFSA-N 455.643 5.247 0 40 JKAB CCCCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1OC 1771575 PGNCUDACABZOHU-YHVDPYDOSA-N 456.608 5.201 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)CSc4ccc(Cl)cc4)ccc3o2)cc1Cl 2145154 JWQQDHYEXZRSKM-UHFFFAOYSA-N 459.354 6.541 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@@H]1c1ccccc1Cl 2250933 GQACXJFTVDWGBN-XZOQPEGZSA-N 476.964 6.352 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1ccc(Oc2ccccc2)cc1 2359200 ACPSNTJGBOBJFP-UHFFFAOYSA-N 483.553 5.505 0 40 JKAB O=c1c2c3c(sc2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccco1)CCCC3 2384007 UNGZZQHNROWLSC-UHFFFAOYSA-N 476.545 6.289 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1CCc1ccc(F)cc1 2618466 ZHTBKNILNJABLO-UHFFFAOYSA-N 479.533 5.240 0 40 JKAB CCn1nc(C(=O)N(c2cccc(OC)c2)c2nc3ccccc3s2)c2ccccc2c1=O 2630699 YNFFLXQERMSXMH-UHFFFAOYSA-N 456.527 5.013 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)OCC(=O)NC3CCCCC3)cc12 2637002 ZBBJCWPOGWILLZ-UHFFFAOYSA-N 465.497 5.020 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c(C)n1C[C@@H]1CCCO1 2649950 WJZMADOLDVHBAF-QFIPXVFZSA-N 487.625 5.017 0 40 JKAB CCCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(Br)c(C)c3)c(Cl)cc12 3233805 YRUGARJUFDBYOK-UHFFFAOYSA-N 478.770 5.877 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)N(C[C@H]1CCCO1)c1nc2ccccc2s1 3260646 MALFUBAAPYFXKY-MRXNPFEDSA-N 465.402 5.974 0 40 JKAB C[C@@H](NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccccc1 3348145 FIRJGSDBTBUPMF-GOSISDBHSA-N 459.933 5.227 0 40 JKAB COc1ccc(CSc2nnc(-c3ccccc3Br)n2Cc2ccccc2)cc1 3355811 JGUYRLOEGGBLAB-UHFFFAOYSA-N 466.404 6.057 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1 3421926 WGHCILAGJZEGIH-UHFFFAOYSA-N 457.429 6.474 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)Nc3ccccc3CC)cc2c1 6135472 GZZRQHPWHHRMBS-UHFFFAOYSA-N 480.678 5.030 0 40 JKAB COC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1 6904174 KZUTWPXWRZNRST-DEOSSOPVSA-N 496.654 5.362 0 40 JKAB Clc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2ccc(Br)cc2)cc1 8398034 PLCURAQOSDCANS-NRFANRHFSA-N 490.626 7.221 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1 8497923 HDCBZCLQWCRLOP-YQORSWRPSA-N 464.746 5.196 0 40 JKAB CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OCC 8606663 AKEZGSAYABSNKL-HHHXNRCGSA-N 484.556 5.110 0 40 JKAB C[C@H](OC(=O)[C@@H](C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)C(=O)c1ccccc1 8722588 PWDYWATWTAKUQG-BDAKNGLRSA-N 489.138 5.099 0 40 JKAB CC(C)[C@@H]1Cc2c(sc3nc(-c4ccccc4)n4c(SCc5ccccc5)nnc4c23)CO1 8743350 BGLFHNGHHDWGFH-FQEVSTJZSA-N 472.639 6.396 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)c1 8810521 XEUFQVJHLJZVGA-UHFFFAOYSA-N 467.349 5.802 0 40 JKAB Cc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)nc3ccccc32)cc1 8828271 WUTFNPFGRIMCNI-LJQANCHMSA-N 479.502 5.963 0 40 JKAB Cc1nc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1I 8832023 JLNUISXUQKESGL-UHFFFAOYSA-N 473.097 5.814 0 40 JKAB CCc1ccc(S(=O)(=O)/N=c2/scc(-c3c(C)oc4ccccc34)n2-c2ccccc2)cc1 8835927 QHCHQWKZYYYYLL-CYYJNZCTSA-N 474.607 6.112 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(C)ccc3o2)c1 8869180 XNOJPHLSFOVTDV-UHFFFAOYSA-N 452.466 5.661 0 40 JKAB O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@H]2C(=O)N1c1cccc(Br)c1 8935136 JLIXKQAOKIYEIN-MOUTVQLLSA-N 458.355 5.692 0 40 JKAB CCc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)c1 8961428 SHTMKSHNOQREOP-UHFFFAOYSA-N 458.923 5.070 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1Cl)c1nc2ccccc2n1Cc1ccccc1 9057723 RLTSJNIEXLUUJI-JOCHJYFZSA-N 450.007 5.962 0 40 JKAB CCCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 9216509 DHPCDFWSZLOACO-YTMVLYRLSA-N 491.031 7.550 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3cccnc3)N3NC=NC3=N1)[C@@H](c1ccc(Br)cc1)O2 9291277 TXBAADZXSFIHQJ-FCHUYYIVSA-N 492.764 5.302 0 40 JKAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9295089 FYGRDXDNOHDMGK-LEWJYISDSA-N 456.015 5.153 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)c1C 9364834 RPCDLONFODKMQY-UHFFFAOYSA-N 454.621 5.436 0 40 JKAB CC(=O)c1ccccc1OCCSc1nnc(COc2ccccc2F)n1-c1ccccc1 9366297 TZXUOMDTYYWTKQ-UHFFFAOYSA-N 463.534 5.359 0 40 JKAB C[C@H](c1nnc(SCC(=O)N(C)[C@H](C)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 9366573 CTXZJJFWKDSLMY-WOJBJXKFSA-N 481.641 5.265 0 40 JKAB Cc1ccccc1CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C 9382855 NBWLLXDAETVXJJ-UHFFFAOYSA-N 458.612 5.601 0 40 JKAB COc1cc([C@H]2c3cccn3CCN2C(=S)Nc2cccc(Cl)c2C)cc(OC)c1OC 9391185 QZBNGJXHEWALCL-QFIPXVFZSA-N 472.010 5.278 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)c1 9562214 TTZXOKWQELLPNL-DEOSSOPVSA-N 459.933 5.004 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2ccc(C(C)C)cc2)nn1 9578224 VEIKLJPVKWWOHB-UHFFFAOYSA-N 478.618 6.569 0 40 JKAB COc1ccc(Cc2nnc3n2N=C(c2ccc(-c4ccc(Cl)c(Cl)c4)o2)CS3)cc1 9594014 XNLQQWHIFHAGAG-UHFFFAOYSA-N 471.369 5.802 0 40 JKAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccccc1F 9694902 QRPFLIZMBCRABN-UHFFFAOYSA-N 496.391 5.198 0 40 JKAB Cc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)cc3n2)cc1 9906331 PPLAPSCKLQNADM-UHFFFAOYSA-N 490.803 5.816 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(OCc3ccc(F)cc3)cc2)n2ncnc2N1 9907085 AIXYJBAFVOKDDI-VWLOTQADSA-N 469.520 5.232 0 40 JKAB CC(=O)N(c1nc(CSc2nc(Cc3ccccc3)c(C)[nH]2)cs1)c1ccccc1F 9946505 YLEZOYYQOJIYIP-UHFFFAOYSA-N 452.580 5.881 0 40 JKAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 10034604 FLLPZCSLTPAMDX-HNNXBMFYSA-N 483.515 5.115 0 40 JKAB Cc1ccc(C)c(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Br)cc2)c1 10119454 OFERMXMOENUICC-UHFFFAOYSA-N 485.403 5.070 0 40 JKAB Brc1ccc2nc(-c3ccccc3)cc(-c3nn4c(-c5ccco5)nnc4s3)c2c1 12273740 GDHJUZGGCKUVEZ-UHFFFAOYSA-N 474.343 6.091 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1cccc(C)c1 12489113 INOJOCGXJGURIW-RUZDIDTESA-N 491.657 5.174 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2CCCC[C@@H]2CC)sc2c1CCCC2 12529243 YZIPHOGQKYOVJL-KRWDZBQOSA-N 464.635 6.259 0 40 JKAB Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)c3cc(C)n(CC(F)(F)F)c3C)n2)cc1C 12546449 LHTLTXDMNLEADW-UHFFFAOYSA-N 497.586 7.112 0 40 JKAB O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NCCc1nccn1Cc1ccccc1 12574837 PZIKGEMHPXOFQX-UHFFFAOYSA-N 496.014 5.339 0 40 JKAB CCOc1ccc(Oc2ccccc2NC(=O)CCNC(=O)c2ccc(Br)cc2)cc1 12600007 RSIYSCPJCGHXQN-UHFFFAOYSA-N 483.362 5.399 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCc3cccc4ccccc34)[C@H]2c2cccs2)cc1 12633351 FRXGUBNNYWLGJP-SQHAQQRYSA-N 455.579 6.437 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OC(=O)CCCCCNS(=O)(=O)c3ccc(C)cc3)ccc12 12661846 KYAATPYCUWIZKJ-UHFFFAOYSA-N 499.629 5.197 0 40 JKAB biogenic Cc1ccc(CNC(=O)[C@H](C)Sc2nc3sc(C)c(-c4ccc(F)cc4)c3c(=O)[nH]2)cc1 12780022 PAJHIZGBTDHTQH-HNNXBMFYSA-N 467.591 5.205 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cs1 12869738 GOESVZDUGRVESX-XKZIYDEJSA-N 473.941 5.979 0 40 JKAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12899142 VHVNMDZDTTVJEC-ZDUSSCGKSA-N 471.567 6.036 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3 13095819 FGQLYAIOPXVAMB-UHFFFAOYSA-N 496.057 5.688 0 40 JKAB COc1cc2c(cc1NC(=O)c1ccccc1OCCOc1ccccc1)oc1ccccc12 13145503 CMQYESFDLHKOBJ-UHFFFAOYSA-N 453.494 6.305 0 40 JKAB Cc1[nH]c2ccc(Cl)cc2c1CCN(Cc1ccncc1)C(=S)NCCc1ccccc1 13283387 JOGQTVLYNQKJKT-UHFFFAOYSA-N 463.050 5.687 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 13306537 HCOKMPFYEPFBBQ-UXBLZVDNSA-N 461.798 5.329 0 40 JKAB CN1[C@H]2CC[C@@H]1CC(N(CCc1c[nH]c3ccccc13)C(=O)c1cc(Cl)cc(Cl)c1)C2 13361730 GFEFZOCTULCHSB-CBQGHPETSA-N 456.417 5.785 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498107 GTNREWACZYPMAN-AREMUKBSSA-N 480.605 5.662 0 40 JKAB Cc1cc2cc(CN(C3CCCCC3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C 13498893 SRWWWUQYVVCLSC-MHZLTWQESA-N 490.696 6.169 0 40 JKAB Cc1ccc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C 13499162 QRDKZXBJIQAIRO-AREMUKBSSA-N 488.636 5.305 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499579 QTFSLPJJGMZTIX-AREMUKBSSA-N 476.669 5.923 0 40 JKAB COc1ccc(CN(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1 13502128 HASCGSFAGHFQFA-SANMLTNESA-N 475.564 5.062 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1S(=O)(=O)N1CCCC1 13583107 WGZCOHVCBJJQHX-UHFFFAOYSA-N 452.601 5.183 0 40 JKAB CC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 13937398 AUNKOBDUZBWSQX-UHFFFAOYSA-N 494.425 5.806 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1Cc1cccc2ccccc12 14132592 CALRHUSENHTRLZ-WGOQTCKBSA-N 469.537 6.794 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)N(Cc1ccccc1)Cc1ccco1 14242895 XEDHNWGNPUIWNX-UHFFFAOYSA-N 484.375 5.413 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 14274505 LCXDHMOTCSBXIU-UHFFFAOYSA-N 488.396 5.690 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1 14275897 UCVARLYXKCFHMM-SDNWHVSQSA-N 498.011 6.062 0 40 JKAB Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1 14276376 OLXQUCMNSSGBOO-KPKJPENVSA-N 476.631 5.119 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cc(Cl)ccc1Cl 14278653 YMLPFRBCRPCZNK-GORDUTHDSA-N 479.983 6.179 0 40 JKAB COc1ccc(-c2nnc(SCc3csc(Nc4ccc(C)cc4)n3)n2C[C@H]2CCCO2)cc1 15230592 MAIWOHDHUGZWDQ-JOCHJYFZSA-N 493.658 5.934 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)C[C@@H]1SC(Nc2cccc(C(F)(F)F)c2)=NC1=O 15231895 OIPHXZXIOVASKH-INIZCTEOSA-N 471.888 5.115 0 40 JKAB COc1ccc(CCn2c(-c3ccc(Cl)s3)cs/c2=N\c2ccc(C)cc2C)cc1OC 15912427 IUSNQVFUJNCBMN-RFBIWTDZSA-N 485.074 7.041 0 40 JKAB O=C(COC(=O)c1ccccc1OCCOc1ccccc1)c1ccc(C2CCCCC2)cc1 15981225 FYOOARCWHAKIPD-UHFFFAOYSA-N 458.554 6.232 0 40 JKAB COc1cc(OC)cc(-c2nnc(S[C@@H](C)c3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)o2)c1 16047160 YDYDTWRLVXTWPU-RYUDHWBXSA-N 484.603 5.030 0 40 JKAB CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 16116079 QQJAOWZHNWOEHA-WJSCRPBKSA-N 475.544 5.287 0 40 JKAB COc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccc(Cl)cc1 16195489 GHHRIZPUGDFJHY-UHFFFAOYSA-N 455.385 6.395 0 40 JKAB CC(=O)OCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1S(=O)(=O)c1ccccc1 16321756 UQURGVJMPNTKDP-UHFFFAOYSA-N 451.931 5.451 0 40 JKAB O=C(Nc1cccc(Cl)c1)OCCSCCSCCOC(=O)Nc1cccc(Cl)c1 16399021 IIDACNJSZPYFOO-UHFFFAOYSA-N 489.446 6.257 0 40 JKAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)cc12 16499228 YXBPATNNODNEEK-KRWDZBQOSA-N 474.565 5.008 0 40 JKAB Cc1ccccc1-c1noc(CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)n1 16845740 BEOBMBFNRLJKDB-UHFFFAOYSA-N 466.975 5.751 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2c(-c3ccc(C)cc3)csc2c1=O 16846756 ZXKHOMWKFZTRMS-UHFFFAOYSA-N 479.627 5.501 0 40 JKAB Cc1cc(C)n(CC(=O)Nc2ccc(C(C)C)cc2)c(=O)c1-c1nc(-c2ccc(F)cc2)no1 17011469 UJNGBGJLBJLHMG-UHFFFAOYSA-N 460.509 5.083 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(OCc3ccccc3C)cc2)n2nnnc2N1 17087080 LJLRKHCGRNRCPJ-XMMPIXPASA-N 486.963 5.142 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)c1 17733269 MYXYMIMLZPQLJX-OAHLLOKOSA-N 472.950 5.071 0 40 JKAB O[C@@H]1CCCN(C(=S)Sc2c(-c3ccc(Br)cc3)[nH]c3ccc(Cl)cc23)C1 18194992 VCIBDPQJDSXCDA-OAHLLOKOSA-N 481.868 6.085 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1cc(Cl)ccc1OC 19929384 GHIYTTKHRGBGER-UHFFFAOYSA-N 495.830 5.429 0 40 JKAB CSc1ccc([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 20024311 LTXAGSVVAHVYFL-IBGZPJMESA-N 468.644 5.328 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c2ccccc2)cc1 20050917 YIMGTTAWCUDOQT-SANMLTNESA-N 456.567 5.315 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2Cl)CC1 20096559 IBLUIYIBUJLHMX-UHFFFAOYSA-N 454.014 5.095 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c2ccccc2)cc1 20110238 WEVHHUACELKNOJ-SANMLTNESA-N 456.567 5.315 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1 20238801 URACYIRUUVAXFX-UHFFFAOYSA-N 451.035 5.562 0 40 JKAB CCc1ccc(-n2c(N(CCc3ccccc3)Cc3ccccc3)nc3ccccc3c2=O)cc1 20239301 AZQSPTLYSXIDDQ-UHFFFAOYSA-N 459.593 6.197 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)c1 20353284 FYWZQACRTWWVOL-SFHVURJKSA-N 487.625 6.924 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(SC)cc2)n2c1nc1ccccc12 20675689 ZQGGTJAAZMKLRP-FGZHOGPDSA-N 451.592 5.064 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCN(Cc2cccc3ccccc23)CC1 20729638 FBMTVBKUBIJDPY-DEOSSOPVSA-N 478.390 5.027 0 40 JKAB Cc1c(NC(=O)C(C)(C)Oc2ccc(Br)cc2)cccc1-c1nc2ncccc2o1 21595596 VGYQVCODZLYHNJ-UHFFFAOYSA-N 466.335 5.757 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 22278679 SGIVMBHZRLIMFV-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 22430076 WWLIDKRYTOGYNN-AREMUKBSSA-N 480.630 5.103 0 40 JKAB CC1=CC(C)(C)N2C(=O)[C@]3(SCC(=O)N3c3cccc(C(F)(F)F)c3)c3cc(C)cc1c32 22565073 BNJDIOXHCILPAL-HSZRJFAPSA-N 458.505 5.489 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(Br)o4)cc3n2)cc1 22709859 SLSIGGLLBSGKBS-UHFFFAOYSA-N 473.758 6.024 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1 22739004 ZELAVPHXNGGIPE-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB CCOc1cc(C(=O)N(Cc2ccc(OC(F)F)c(OC)c2)C2CC2)ccc1OCc1ccccn1 24715964 MHZHLCPSTXURDQ-UHFFFAOYSA-N 498.526 5.474 0 40 JKAB COc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccc(Cl)cc2)cc1Cl 28535278 TYLMTEIBQFVLBT-UHFFFAOYSA-N 460.365 5.559 0 40 JKAB C[C@@H](Sc1nnc(Nc2cccc(Br)c2)s1)c1nc(-c2ccco2)no1 29740299 MTTLDJNGSGVFPF-SECBINFHSA-N 450.343 5.541 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 30850441 LTTGAJYJTYKUCM-JOCHJYFZSA-N 480.630 5.083 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)c1 33000803 BPYRDTRXHNTTJM-UHFFFAOYSA-N 477.611 5.661 0 40 JKAB COc1ccccc1NC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)sc2c1 33018429 CRPLDEPYJKCWME-UHFFFAOYSA-N 482.562 5.819 0 40 JKAB CC(C)c1ccc(-c2ccc(SCc3nc(-c4cccc(Br)c4)no3)nn2)cc1 33022140 BLAJFNYAFIHRNP-UHFFFAOYSA-N 467.392 6.372 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(C)n(-c4cccc5ccccc45)c3C)C2=O)o1 33705813 RSZSAHQKLJMNHB-ZVHZXABRSA-N 486.549 5.863 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]2CC=C2C[C@@H](OC(=O)c3ccc(N)cc3)CC[C@@]21C 33896785 INJDWBKZKNIFDN-UASXFSHOSA-N 491.760 8.446 0 40 JKAB biogenic COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(C)C)cc3)C2=O)cc1Cl 35146314 FJJDJUSDYQLETE-JMIUGGIZSA-N 474.966 5.058 0 40 JKAB Cc1nn(-c2ccc(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)cc2)c(C)c1Cl 36612040 NMVUZYFDKXXYRI-UHFFFAOYSA-N 461.978 6.104 0 40 JKAB C[C@H]1C[C@@H](C)CN(Cc2ccc(CNC(=O)CCc3ncc(-c4c(F)cccc4F)o3)cc2)C1 40121405 CTPVCHTXIZFAAM-KDURUIRLSA-N 467.560 5.347 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 44902909 HGBFFWBTOJQLFP-UHFFFAOYSA-N 497.831 5.501 0 40 JKAB S=c1n(CN2CCN(c3ccccc3Cl)CC2)nc(-c2cccs2)n1Cc1ccccc1 62667477 BBLJAOBXYZWYLK-UHFFFAOYSA-N 482.078 5.624 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237368 LESNHXBRZIJJEG-UHFFFAOYSA-N 450.539 5.016 0 40 JKAB CN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)c1cccc(Cl)c1 67689773 ARJOJMGHXVITRJ-UHFFFAOYSA-N 473.982 5.054 0 40 JKAB COc1c(Br)cc(Cl)cc1C(=O)Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1 72229986 VYSSXWMNOOMBML-IBGZPJMESA-N 481.173 6.099 0 40 JKAB CCOc1ccccc1CN(C[C@H](C)O)C(=O)c1cc(-c2ccccc2C)nc2c1cnn2C(C)C 78282103 NTOLVNHAGJKYTB-NRFANRHFSA-N 486.616 5.410 0 40 JKAB Cc1cccc([C@@H]2CC(c3c(C)nc4ccccc4c3-c3ccccc3)=NN2C(=O)c2ccco2)c1 79112454 XQLZVDQJHUAWFD-MHZLTWQESA-N 471.560 7.103 0 40 JKAB C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)O 96023623 HGNBFRRLBCNAAD-QEYHSZEBSA-N 454.695 7.608 0 40 JKAB biogenic COC(=O)C[C@H](c1ccc(C(C)C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96116165 GDGIOGZCVXGDEB-JOCHJYFZSA-N 458.510 5.690 0 40 JKAB biogenic CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cs1 96635003 VCKBCKWAGWGGPZ-VCHYOVAHSA-N 458.326 5.479 0 40 JKAB O=S(=O)(N=[S@](=O)(c1ccccc1)[C@H](F)c1ccc(Br)cc1)c1ccccc1 100258975 GXZXKVBTTPNYCL-SIBVEZHUSA-N 468.369 5.333 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]5[C@]6(C)CCC[C@@](C)(C(=O)O)[C@@H]6CC[C@]5(C=C4C(C)C)[C@@H]3C2=O)cc1 100575437 YAHGOSRWKWIBRM-KTNGGUSMSA-N 489.656 6.010 0 40 JKAB CSc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc1 101187495 ZQKZWPWZSLAQMV-ZNZIZOMTSA-N 466.562 5.613 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccc(C)cc5)[C@H](C)C4)ncnc32)cc1 103174619 QAGLHTCNSFELKC-HSZRJFAPSA-N 489.623 6.120 0 40 JKAB Cc1cccc(C)c1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103912117 ZSLVTXRNWBAKHC-JSVASHEJSA-N 473.998 5.255 0 40 JKAB CCOc1ccc(-c2nc(NC(=O)CC34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)sc2C)cc1 105031171 SNBGEPBQHMGPGW-WADIDORASA-N 489.479 6.580 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1)C(=O)N1[C@@H](C)CCC[C@@H]1C 108839583 DNHXEOSGRONDBD-ACRUOGEOSA-N 482.738 7.018 0 40 JKAB Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 215736104 MZECOOHJQXKFIW-UHFFFAOYSA-N 497.420 6.715 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222534352 GBAUTBYEQRHJTQ-GDLZYMKVSA-N 470.657 5.648 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222554066 ZYWBAFQFQURFSQ-NDEPHWFRSA-N 456.630 5.340 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 222755893 SRXFYJJQKFRZQD-JOCHJYFZSA-N 497.488 5.567 0 40 JKAB C[C@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc2c(c1)CCCC2 222966758 KTWJUWKZRXFNGS-KRWDZBQOSA-N 469.006 5.511 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)c2)cc1 222992695 HNTHJYFHZVPJTD-FQEVSTJZSA-N 462.615 5.190 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 223130807 GVXLIGJIHFEMGW-AREMUKBSSA-N 467.053 5.943 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223145154 XTFQDOFFKROPKN-HXUWFJFHSA-N 461.071 5.524 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(C)cc1 223145414 DUZLPJGVBMTWSO-OALUTQOASA-N 491.495 5.323 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C)cc1 223176089 AOLBUNUBTUMERA-RTBURBONSA-N 459.428 5.022 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 223296407 IEWCNTHHJGZAHG-AMGIVPHBSA-N 493.047 5.582 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 223414556 OECUJDSOMDJWKF-ABYGYWHVSA-N 470.657 5.709 0 40 JKAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223456706 OPSAIZWMHCLPNT-SANMLTNESA-N 482.983 5.544 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)c1 223478140 XCRKGBCCFPXCLD-XZOQPEGZSA-N 490.972 5.261 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 223592782 SOMBOIXCPFJFBM-CJFMBICVSA-N 497.010 5.413 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223839595 IJJTWILTLHRESR-WUFINQPMSA-N 482.653 6.373 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1 223905230 IDNJOBJNIVLSEY-UIOOFZCWSA-N 453.615 5.424 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)cc1 224264192 TUYLFJQPSRTSDI-IZZNHLLZSA-N 471.651 6.928 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224423826 UVEPIRLFQPJTQL-SANMLTNESA-N 460.593 5.231 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 224729472 ZATBEPBTOZJDKJ-DEOSSOPVSA-N 467.009 5.452 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225013109 YTLNCNAJDKENMV-SJORKVTESA-N 451.394 5.013 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)ccc1C 225090497 NYQFNFPMYJDTQY-RUZDIDTESA-N 450.623 5.247 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1C 225218729 SVOYQOKGPDXIPI-FQEVSTJZSA-N 485.466 5.475 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 225250284 DOTLPOZACFBKSI-IAGOWNOFSA-N 467.462 5.808 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 225279773 VEANWHUZFMNPNK-HUUCEWRRSA-N 471.812 5.358 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225408893 LRGLZVICWHKKQE-PKTZIBPZSA-N 472.629 5.549 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C)cc1 225421284 QZKSMVUGRKLNGR-NDEPHWFRSA-N 491.075 6.137 0 40 JKAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccccc1 225514276 XOAMMJXSJUKGGN-LOSJGSFVSA-N 489.000 5.606 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 225616089 QRGOZCWTBVUDST-VGSWGCGISA-N 481.489 5.949 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225642104 NDCFVSPJOIEMJX-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225718230 PPHPTJKWJZZNOE-OAQYLSRUSA-N 467.462 5.559 0 40 JKAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)c4cccc(CN5CCCC5=O)c4)C3)n2)c1 257309380 UARYNSGWTHFEHF-SANMLTNESA-N 467.613 5.123 0 40 JKAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCCN(Cc4ccc(OCC(=O)O)cc4)[C@H]3C[C@@H]21 257322205 WFAGDKUCWBAFEL-FZZWXMEGSA-N 471.981 5.085 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)N(CCO)Cc4cccnc4)ccc3O2)cc1 257339677 ZCSLEQRMWPZFTC-SSEXGKCCSA-N 472.629 5.095 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)cc(Cl)c1OCc1cccc(F)c1 408554473 CYIWUHZYLRNWFV-UHFFFAOYSA-N 499.207 7.485 0 40 JKAB COc1cc(CNc2ccc(Br)c(Cl)c2)cc(Cl)c1OCc1ccc(C)cc1 408559384 ZMPORWFJNLTZLF-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCCCCC1 408693367 QMVCRXWMIVCBEZ-UHFFFAOYSA-N 490.931 5.184 0 40 JKAB COC(=O)c1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1C 408704677 RHIKVUYYJYHZMC-RUZDIDTESA-N 495.000 5.462 0 40 JKAB CCCc1sc(NC(=O)c2cccc(Br)c2)nc1-c1cc(OC)cc(OC)c1 408834255 USGQRHRSKCNSTO-UHFFFAOYSA-N 461.381 5.795 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c(Cl)cc1OC 408873427 RADGHIUDQAOEML-NVMNQCDNSA-N 482.783 5.746 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)SCc2ccccc2)cc1 408921663 BYKGSIVTWKRKCZ-GOSISDBHSA-N 470.616 5.065 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)Cc2ccc(Cl)c(Cl)c2)cc1 408925736 SPCXALIYHNULMW-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB O=C1S/C(=C\c2cc(Br)c(Br)o2)C(=O)N1Cc1ccccc1Cl 408951589 JEXJXJFBOQQRMK-SDQBBNPISA-N 477.561 5.695 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)Cc2c(Cl)cccc2Cl)cc1 409007667 YTZXBVXMNORBQY-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 409026694 VIWCDWKJGVYUBB-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccccc3OCc3cccc(F)c3)C2=O)cc1 409037239 MHBHHZCPJIFJBO-JLPGSUDCSA-N 463.530 5.828 0 40 JKAB Fc1ccccc1COc1c(Cl)cc(CNc2ccc(Oc3ccccc3)cc2)cc1Cl 409122411 YESVDXFUBJIQOS-UHFFFAOYSA-N 468.355 8.116 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)N1CCCc1ccccc1 409134036 OMGJGWQQLRDJLB-JJIBRWJFSA-N 463.986 6.588 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409231513 KWROTRZZVLOLFY-YBFXNURJSA-N 452.359 5.645 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)CC2)cc1 409234603 LVTODLKOIWFSKJ-UHFFFAOYSA-N 485.005 5.480 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(C)cc2)cc1 409273033 UXVVJNIGEWZQNT-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cc2cc(Br)ccc2o1 409354691 AHZNUOLFGDEBBR-UHFFFAOYSA-N 469.191 6.590 0 40 JKAB C[C@]1(CCCNC(=O)c2ccc(Cl)cc2)Oc2cc(CCC(=O)O)ccc2[C@@H]2OCCC[C@H]21 585266694 KUCAGVKPEYYNED-LJGDZFJRSA-N 471.981 5.186 0 40 JKAB CCN1CCCCN(C(=O)CCC2CCCC2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561160 UQQQJCVDSWOQJF-AREMUKBSSA-N 476.661 5.732 0 40 JKAB CC(C)(C)CCN1CCCCCOc2ccc(C(=O)N3CCCC3)cc2Cc2cccc(c2)C1 643575174 FFTMYQVQUIIJFC-UHFFFAOYSA-N 462.678 6.314 0 40 JKAB CCOC(=O)c1ccc(CC(=O)N[C](CC(C)C)c2ccccc2N2CCCCC2)cc1OCC 1560411641 AWESUHJOZJQAOI-UHFFFAOYSA-N 479.641 5.537 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCc3cc(F)cc(F)c3)cc2Cc2cccc(c2)C1 2037949537 VLHSWCJGNJITRQ-UHFFFAOYSA-N 492.610 6.260 0 40 JKAB Cc1cc(C)cc(CN2CCCCCCCN(C(=O)c3ccncc3)c3ccc(C(=O)O)cc3C2)c1 2037949734 WUYYMCFWDZDFSK-UHFFFAOYSA-N 485.628 6.010 0 40 JKAB COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccc(Cl)cc3)sc3c2CC[C@@H](C)C3)c1 644083 NOSGDVWVPWUXKD-CQSZACIVSA-N 485.005 6.048 0 40 JKAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 797552 MLTCABYQDPLFAA-UHFFFAOYSA-N 469.920 5.313 0 40 JKAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2)N(Cc1ccccc1)Cc1ccccc1 865732 UZZPMOYKALRMDQ-NZQKXSOJSA-N 496.558 6.448 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccc(O)cc2)cc1 873242 GSASZRFGWGYLSC-UHFFFAOYSA-N 466.950 5.033 0 40 JKAB COc1ccc2cc(C)c3nnc(SCC(=O)Nc4ccccc4-c4ccccc4)n3c2c1 877257 YGGNNZYNNCPIPS-UHFFFAOYSA-N 454.555 5.597 0 40 JKAB C[C@H]1CCN(C(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)[C@@H](C)C1 920101 MRKZHZIVSYRAIE-KBPBESRZSA-N 467.513 5.020 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1 959993 GTGLFRSFOWHWMF-UHFFFAOYSA-N 494.378 5.375 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CCSc1nnc2ccccn12 1104220 VTMCRFMDBNLKMD-UHFFFAOYSA-N 480.615 5.372 0 40 JKAB CCOc1cc(NS(=O)(=O)c2ccc(Br)cc2)c(OCC)cc1NC(=O)CC(C)C 1324475 NBHTYQMLQLPBEZ-UHFFFAOYSA-N 499.427 5.032 0 40 JKAB COc1ccccc1CN(C(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccc1 1333560 WZEIWXGTFXKKNW-VWLOTQADSA-N 462.615 5.589 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C(=O)OC(C)C)CC[C@H](C)C2 2084192 FSIPAQXNWBVYQZ-ZDUSSCGKSA-N 472.994 6.307 0 40 JKAB C[C@H]1CCc2c(sc3ncnc(Sc4nnc(-c5ccc(Cl)cc5)n4-c4ccccc4)c23)C1 2180893 DWDOFYGKVAQLCO-HNNXBMFYSA-N 490.057 6.868 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1cccc2ccccc12 2186598 IIQLNNNRXZQUKH-UHFFFAOYSA-N 482.630 6.454 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(C)cc1 2207054 GFILWOOIARYPSE-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2c[nH]c3ccccc23)N1c1ccc(N(C)C)cc1 2294429 YKYOOBJQYNZNIL-AREMUKBSSA-N 487.991 5.789 0 40 JKAB CCCCCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 2315385 AMNIGQPPKNJTMS-FQEVSTJZSA-N 496.702 6.173 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)Nc4nccs4)ncnc3c2c2c1CCC2 2397004 HQUMINMRHQJTPZ-UHFFFAOYSA-N 455.634 5.114 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2Cc2ccco2)cc1 2454413 FYNCAPQMZFFZAK-UHFFFAOYSA-N 468.966 5.191 0 40 JKAB O=C(OCc1cccc(COC(=O)c2cc3ccccc3cc2O)c1)c1cc2ccccc2cc1O 2624563 BXRAWTOUJIYRCG-UHFFFAOYSA-N 478.500 6.118 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2[C@H]2CCCC[C@@H]2C)cc1 2629160 SAGDAXHENVMJGN-BTYIYWSLSA-N 480.634 5.827 0 40 JKAB O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1Cc1ccco1)Nc1ccccc1 2637351 JHJOFCPEDFEHRY-UHFFFAOYSA-N 479.608 5.559 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1ccc(OC(F)(F)F)cc1 2639892 WMAIMWRXBOLFEV-UHFFFAOYSA-N 477.489 5.281 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)CSc3nc4ccccc4s3)n(-c3ccccc3)n2)cc1C 2655006 DNUGDYPTQTUUGC-UHFFFAOYSA-N 484.650 6.805 0 40 JKAB COc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1OC 2714856 QKWHSDAXVBMFMO-UHFFFAOYSA-N 490.485 6.867 0 40 JKAB CCc1ccc(OCc2ccc(C(=O)Nc3sc(Cc4ccccc4)cc3C(N)=O)cc2)cc1 2735280 QCOUDLDPWLAPTP-UHFFFAOYSA-N 470.594 5.832 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CCCC2 2737636 QEWLVHUOZJHHPL-QHCPKHFHSA-N 465.640 6.666 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3011122 YWWOHAXKFBPZFU-RDTXWAMCSA-N 498.383 5.543 0 40 JKAB CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2Cc2ccccc2)cc1 3243469 OAUPYVUBKNAUFZ-LJAQVGFWSA-N 483.637 6.348 0 40 JKAB O=C(OCc1ccccc1)C1=C2Sc3ccccc3N2C(=O)N[C@@]1(c1ccccc1)C(F)(F)F 3261821 YSZFIUTYJYDMQZ-XMMPIXPASA-N 482.483 5.735 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccc(Cl)cc1)N1C(=N2)C=Cc2ccccc21 3290145 XCKGDMGJBLRMSO-RUZDIDTESA-N 457.364 7.154 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1c(Cl)cc(Cl)cc1Cl 3338451 PHGYWENPAHTHOP-ZZXKWVIFSA-N 450.652 5.443 0 40 JKAB CC(C)c1ccccc1N(C(=O)[C@H](NC(=O)c1c(F)cccc1F)C(C)C)C1=NCCCS1 3362549 WLHLNWNFUPBDRW-JOCHJYFZSA-N 473.589 5.369 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2cccc(C)c2)cc1 3445319 IYMKPTXPAYIDHG-UHFFFAOYSA-N 477.611 5.306 0 40 JKAB CCc1cc2c(=O)n(Cc3ccco3)c(SCc3csc(-c4ccc(C)cc4)n3)nc2s1 3448462 CPHQDHHYCSSHPW-UHFFFAOYSA-N 479.652 6.386 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1C 4121901 IRAMMOCJOSESEG-UHFFFAOYSA-N 453.995 5.233 0 40 JKAB Cc1ccc2nc(Nc3ccc(C(=O)Nc4c(C)cccc4C)cc3)nc(-c3ccccc3)c2c1 6281469 NHDKASLUWAJFES-UHFFFAOYSA-N 458.565 7.218 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3nc(-c4ccccc4)nc4ccc(F)cc34)sc2c1 6631247 YLDDBHCVYRZFIT-UHFFFAOYSA-N 490.585 6.175 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)cc4F)c3N2)cc1 8662700 PURIFYWJICBQCC-QZTJIDSGSA-N 452.383 5.083 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3ccc(Cl)c(C)c3)C2)nc2ccccc21 8828283 YKDHGEHTMKAWQE-HXUWFJFHSA-N 490.003 5.996 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CCC)CC3)c(Cl)c2)c1 8832529 JSXLRQQVDUFAIP-UHFFFAOYSA-N 458.002 5.220 0 40 JKAB CC1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2Cl)CC1 8832668 KZOJRTYOTIERFV-UHFFFAOYSA-N 463.792 7.395 0 40 JKAB COc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)ccc1OCC(C)C 8845321 NYUKICTWULXERX-MHZLTWQESA-N 493.604 5.186 0 40 JKAB O=C1c2ccccc2N[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)N1c1cccc(Cl)c1 8916926 LTUMIEREBSMYBZ-AREMUKBSSA-N 475.375 7.344 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1nc2ccccc2c(=O)[nH]1 8965541 WKUUERNYNHSNQC-AWEZNQCLSA-N 451.983 5.803 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)n1C 9054039 YZBJCRDHFRLYFH-SFHVURJKSA-N 458.587 5.127 0 40 JKAB COc1ccc(-c2cncnc2-c2ccc(OCc3ccc(Br)cc3)cc2O)cc1 9130217 GCDIFGXCTWBHJF-UHFFFAOYSA-N 463.331 5.866 0 40 JKAB biogenic Cc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C(C)C)cc3s2)o1 9187593 FNJIBSZQRFOARX-QFIPXVFZSA-N 456.523 6.177 0 40 JKAB COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4Cl)=NN32)cc(OC)c1OC 9215720 KZUXPXZUZJLBRN-CPJSRVTESA-N 485.367 6.262 0 40 JKAB O=C(C[C@@H](Nc1ccc(Br)cc1)c1ccc(F)cc1)c1ccc(Br)cc1 9235294 PHDRNSOUHNLENI-HXUWFJFHSA-N 477.171 6.777 0 40 JKAB COC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc3ccccc3c2)n(C)c2ccccc12 9290758 UTPLUQUNEXUVDF-LJAQVGFWSA-N 460.533 5.717 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)c1 9364392 IMXGUQYUAJPAHB-UHFFFAOYSA-N 460.584 5.497 0 40 JKAB Cc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2ccc(F)cc2)c2ccccc21 9391845 HFYZXTUXRTWTMM-UHFFFAOYSA-N 461.562 5.250 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1c2ccccc2OC[C@H]1c1ccccc1 9499815 OQRWUUXEDGEBAV-DEOSSOPVSA-N 482.609 5.463 0 40 JKAB O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1)Nc1ccc(Sc2ccc(Cl)cc2)cc1 9500258 PVCDTQPMPMKNGP-UHFFFAOYSA-N 488.392 6.289 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)c1 9570854 BTXHPDXFTNEXRV-UHFFFAOYSA-N 476.989 5.445 0 40 JKAB COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccccc3)C2)cc1 9597353 XUARRMJPEPLLRC-LOSJGSFVSA-N 498.608 5.182 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 9632442 WHMLNERJEKFABE-UHFFFAOYSA-N 460.506 5.745 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2cccs2)n1C1CC1 9713154 OPADGIQTSLLZHU-ZDUSSCGKSA-N 455.634 5.263 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 9780110 VOPPDJNHXKCNNY-KBPBESRZSA-N 489.712 6.756 0 40 JKAB CC(=O)n1nc(NCc2c(Cl)cccc2Cl)nc1NCc1c(Cl)cccc1Cl 9847154 JJBUKGJUYNKQCV-UHFFFAOYSA-N 459.164 5.776 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2C3=C(CCCC3)C(=O)N2[C@@H](C)c2ccccc2)c1 10059332 ZVNVUQRPEPIRNG-GEFUHLBYSA-N 492.619 7.367 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(OC)cc4OC)cc3)nc2c1 10119724 MQMRCBPYYYYCNS-UHFFFAOYSA-N 481.346 6.089 0 40 JKAB Cc1cccc(C)c1NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10357652 SYXHGGYRIOBCAM-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)n1C1CCCCC1 11512358 HHBOQDKFXNPMHP-ROUUACIJSA-N 493.073 5.052 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccccc2)n1CCc1ccccc1 11758364 XHIBXKRIUWVFNU-UHFFFAOYSA-N 458.612 5.238 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)c2oc3ccc(Br)cc3c2C)cc1 12111518 UQPGIWWQIOVXDJ-UHFFFAOYSA-N 456.296 5.595 0 40 JKAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3cc(C)ccc3C)[nH]2)cc1 12112526 YKLRQCYKFKUZAE-UHFFFAOYSA-N 491.638 5.566 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]32C(=O)N(C)c3ccc(C)cc32)cc1 12124588 YLIVHOAWJHQCOP-BVAGGSTKSA-N 488.385 5.439 0 40 JKAB CC1(C)Cc2c(sc(NC(=O)c3cccs3)c2-c2nc3ccccc3s2)C(C)(C)N1 12378187 GMAFSMLPFHOWFM-UHFFFAOYSA-N 453.658 6.498 0 40 JKAB CSc1cccc(-n2nnc(C(=O)OCc3nc(-c4cccc(Cl)c4)oc3C)c2C)c1 12416115 DNPOVXUHFAAQII-UHFFFAOYSA-N 454.939 5.271 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1c2ccccc2CCc2ccccc21 12467947 DIPLADCLJYNRDD-UHFFFAOYSA-N 452.539 5.774 0 40 JKAB aggregator O=C(c1c[nH]c2ccccc12)[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccccc1 12554250 IVWAKWGEFFZXFE-MHZLTWQESA-N 487.588 6.527 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2cc(C(C)C)c(Cl)cc2C)c1 12559844 ILETUBAJWBSSCX-UHFFFAOYSA-N 487.449 5.473 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)sc(C)c1-c1ccccc1 12589571 MXLAQDANBXEOHU-UHFFFAOYSA-N 490.581 5.496 0 40 JKAB CC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1 12630840 ICPKCQKFKIMVBW-UHFFFAOYSA-N 496.629 5.006 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)N2[C@@H](C)CCC[C@H]2C)nnc1-c1ccncc1 12659996 WZUZPXBWBSCJRW-IYBDPMFKSA-N 456.015 5.173 0 40 JKAB O=C([C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1)N1CCCCC1 12697908 YBPXNQNYZDOHLT-HSZRJFAPSA-N 458.587 5.432 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)Nc3ccc(Cl)cc3)cc2c1 12706976 KPFMRMMBTGXJSN-UHFFFAOYSA-N 463.940 6.117 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCCC[C@@H]2c2nc3ccccc3s2)c1 12749819 GZMNIZAQOGPEFP-FGZHOGPDSA-N 465.619 5.204 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1ccccc1Oc1ccccc1 13071421 VNTOOQSGNFBDGQ-UHFFFAOYSA-N 472.372 5.685 0 40 JKAB O=C(CNC(=O)c1ccc2ccccc2c1)O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 13134382 HMHZTDQVROKZEJ-NDEPHWFRSA-N 462.505 5.218 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc12 13141041 AXVMJSQBRIPLAB-UHFFFAOYSA-N 466.994 5.197 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1cc(C)nc(SCc2ccc(Cl)cc2)n1 13426430 LUMHLSZVAINEAT-UHFFFAOYSA-N 480.442 6.124 0 40 JKAB CCc1ccc(N(C(=O)CCC(=O)Nc2nccs2)[C@H](C(=O)NC(C)C)c2ccc(C)cc2)cc1 13501773 CJRGBZQVIYYUJL-VWLOTQADSA-N 492.645 5.032 0 40 JKAB Cc1cc(C(=O)c2ccc(Br)cc2)c(NC(=O)CN2CCc3ccccc3C2)s1 13511872 GJDFJXNOJCHRPP-UHFFFAOYSA-N 469.404 5.047 0 40 JKAB COc1cc(OC)cc(C(=O)N(Cc2cc3cc(C)cc(C)c3nc2Cl)C2CCC(C)CC2)c1 13562032 FUPJEWQAGPADAB-UHFFFAOYSA-N 481.036 6.743 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCCc2ccccc2)cc1 13672355 OYLBCJAFKFPWHA-UHFFFAOYSA-N 498.648 5.753 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc2C)cc1 13677766 OTDKXGPEXVVULU-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccc(-c2ccc(Br)cc2)o1 13928521 QFKGMWSUIFBKRR-BOPFTXTBSA-N 473.120 5.816 0 40 JKAB Cc1cccc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)cc(=O)n12 14142120 PIUKNKRVYDVYQL-UHFFFAOYSA-N 451.621 5.044 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14277581 AAHWBIDRGDTFCI-UHFFFAOYSA-N 498.218 7.594 0 40 JKAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1Cl 14279394 SIXHCZQSDCBARZ-UHFFFAOYSA-N 484.383 5.217 0 40 JKAB CCOc1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12 15016726 BDCVRIMCKXBOFQ-GCJKJVERSA-N 455.377 6.152 0 40 JKAB CCOC(=O)C1CCN([C@H](c2cccs2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 15441214 NKWGKYCEXIGJEH-HSZRJFAPSA-N 482.671 6.043 0 40 JKAB Cc1ccccc1CSc1ncc(Sc2ccccc2)c(C(=O)Nc2ccc(F)cc2)n1 15860650 WODWHCZXVMGDBK-UHFFFAOYSA-N 461.587 6.620 0 40 JKAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 15883382 ADUXVEOALUHUIS-UHFFFAOYSA-N 491.638 5.779 0 40 JKAB COc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1 15953875 COJKTSQFSLKATI-YKZUFBCQSA-N 499.607 5.836 0 40 JKAB biogenic COc1ccc(-c2csc(/C=C/c3c(C)nn(-c4ccc(Cl)cc4)c3Cl)n2)cc1OC 15980772 GAXHZODFVQRBSR-PKNBQFBNSA-N 472.397 6.799 0 40 JKAB Cc1ccc(C(=O)C[C@H](Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc1 16291834 BVTJPGHQZNYVGF-QFIPXVFZSA-N 468.462 8.139 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Sc3ccc(NC(=O)c4ccc(C)cc4)cc3)cc2)cc1 16292046 GRTBJFQCFFEAQR-UHFFFAOYSA-N 452.579 6.959 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 16741488 RLSKQZNSPWBRNF-QFIPXVFZSA-N 488.565 5.608 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccccc2)cc1 16789344 DZTURSZYLJPISZ-UHFFFAOYSA-N 458.587 5.448 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)c1 17010663 YYORRBMOCWAMCJ-UHFFFAOYSA-N 471.561 5.902 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 19893708 HAPIXMXCAHGXFO-FYYLOGMGSA-N 469.766 6.353 0 40 JKAB c1ccc(CN2CCc3c(sc4ncn5nc(CSc6nc7ccccc7o6)nc5c34)C2)cc1 20057973 YSQQLWOWWMLXPH-UHFFFAOYSA-N 484.610 5.331 0 40 JKAB COc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 20235332 FBIWHAYIKVWUBB-UHFFFAOYSA-N 487.021 5.614 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3)nc2c1 20314097 DFZJWJYHRVTGOK-OAHLLOKOSA-N 463.990 6.789 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4cccc(C)c4)cc3c2)cc1C 20447989 OKVCSNYJPMOJBL-UHFFFAOYSA-N 480.611 5.604 0 40 JKAB CCOc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1 20448597 ALPBIDXCPCGBKN-INIZCTEOSA-N 470.978 5.131 0 40 JKAB COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1 20456024 ANFSKDFCVSGWEO-CQSZACIVSA-N 495.384 5.209 0 40 JKAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 20494178 GFXYWMFPYCBJQW-CYBMUJFWSA-N 499.803 5.854 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 20528847 SOHMUNAAQNCZNY-CAOOACKPSA-N 483.612 5.336 0 40 JKAB Cc1c(-c2nsc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)nnn1-c1cccc(C(F)(F)F)c1 20848608 YBCLMBDRVLFKTK-UHFFFAOYSA-N 486.523 5.663 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1cccc(OC)c1 21005717 SJLOEGCZHLXWDY-RUZDIDTESA-N 455.514 5.043 0 40 JKAB Cc1ccc([C@@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCC(C)CC2)o1 21659828 HJDBUCVYGQNSGD-LJQANCHMSA-N 459.384 5.608 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)c(Cl)c1)c1ccccc1 22508541 YHVIQTSUWPYYKE-INIZCTEOSA-N 473.425 6.356 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 22533399 KDJPVSWOGRDWAK-NRFANRHFSA-N 458.967 5.245 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3cc(C)c(C)cc3C)cc2)cc1C 22536866 USCNPWKHSHQRTA-QFIPXVFZSA-N 480.630 5.286 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1S(=O)(=O)Nc1ccccc1F 22744083 PCXNGNRRDOEIKC-UHFFFAOYSA-N 499.564 5.534 0 40 JKAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4s3)cc2Cl)c1 22974955 GPIQGSMLQNAZFQ-UHFFFAOYSA-N 484.986 5.463 0 40 JKAB CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2F)o1 27407284 UTOHSLPQLAYBNB-HXUWFJFHSA-N 468.554 5.791 0 40 JKAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)Cc1csc(-c2ccsc2)n1 32900349 SQJRIJMGGJDROO-KRWDZBQOSA-N 461.612 5.886 0 40 JKAB CC(C)NC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3ccccc3F)nc2c1 33074241 NTUBDBBMQRVQSW-UHFFFAOYSA-N 475.589 5.209 0 40 JKAB O=C1S/C(=C\c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1c(F)cccc1Cl 33756645 INYBENCRAWRITB-XKZIYDEJSA-N 453.922 6.295 0 40 JKAB O=C(CSc1nc2ccccc2o1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 33880702 CWRNSBAXBPUUTQ-CWYSJSGYSA-N 479.605 6.743 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cc(-c4nc5cc(Cl)ccc5o4)ccc3C)o2)cc1C 34687447 QNEIETRWAJTISJ-UHFFFAOYSA-N 456.929 7.586 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccccc3)N(c3cc(C)cc(C)c3)C2=O)cc1 35340729 SOZSMCCCSBPJQJ-LFVJCYFKSA-N 471.582 5.428 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2Cl)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 35646607 PKHVMHOQVOCAPZ-ZDLGFXPLSA-N 460.298 6.053 0 40 JKAB COc1cc(CN(CCNC(=O)OC(C)(C)C)C(=O)c2cccs2)ccc1OCc1ccccc1 35999310 GXAGLUHRECIDPX-UHFFFAOYSA-N 496.629 5.503 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)nnc2c1-c1ccc(F)cc1 39963919 KXCPVQZGEIWYQK-UHFFFAOYSA-N 483.503 5.430 0 40 JKAB C[C@H](OCCCNC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccccc1 46544795 IRNXWQQEGPCVMR-QFIPXVFZSA-N 454.570 6.225 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1 57316374 NLDLIBUQHYVHSA-UHFFFAOYSA-N 479.783 5.176 0 40 JKAB CCCCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 57523031 GYEYEBIRKKAYPZ-UHFFFAOYSA-N 474.586 5.125 0 40 JKAB COc1ccc2c(c1)NC1(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC1)c1cccn1-2 57719350 AQPJVJXEIKBCMW-UHFFFAOYSA-N 477.580 5.022 0 40 JKAB C[C@@H](Sc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)C(=O)Nc1nccs1 59489631 SXIYETPMQNRXGP-LLVKDONJSA-N 475.020 5.778 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3cccc(F)c3)no2)nn1-c1ccc(Br)cc1 64949925 IXZNXXPWQDWSDO-UHFFFAOYSA-N 463.266 5.004 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccccc3C(C)C)Oc3cc(C)ccc32)cc1 64986054 BXPKRKICNVFEPX-RUZDIDTESA-N 464.587 5.022 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OCc1ccccc1 65002527 BCCBWWHOYQZAGF-UHFFFAOYSA-N 497.414 5.881 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)cc1Cl 67217514 QSZGYPLFMQMQMA-UHFFFAOYSA-N 492.047 5.155 0 40 JKAB CCc1ccc(-n2cc(-c3nc(-c4ccc(OC(C)C)cc4)no3)c3ccccc3c2=O)cc1 67245334 QMEJMXPWVMHHSJ-UHFFFAOYSA-N 451.526 6.057 0 40 JKAB OC1(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)[C@H]4CCC2)CCCCCCCCCCC1 68705094 FZOPVTVVXFAMCT-HKBQPEDESA-N 484.728 8.027 0 40 JKAB COc1cc2c(-c3ccc(Br)cc3)nc3c(c(C)nn3Cc3ccccc3)c2cc1OC 70503660 HKSFEFHFEVPTBQ-UHFFFAOYSA-N 488.385 6.388 0 40 JKAB COc1c2c(cc3c1[C@H](C[C@@H](O)c1cc4c(cc1C)C(C)(C)[C@H](C)C4(C)C)N(C)CC3)OCO2 72330373 RXLGJHRPYZIAAS-PDIWNELESA-N 465.634 5.590 0 40 JKAB biogenic COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4C2=Cc3ccccc3OC2)cc1 85878008 SMEQCSGJQPVTTH-LJQANCHMSA-N 468.461 5.043 0 40 JKAB biogenic CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2ccccc2OCCc2ccccc2)CCO1 96117722 QGARGWRPVRKNOW-CYFREDJKSA-N 493.629 5.115 0 40 JKAB COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)ccc1OCC(C)C 96220905 XGASXTSNAWSUFH-OAQYLSRUSA-N 486.520 5.650 0 40 JKAB biogenic COc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)c2ccccc12 96221329 HRVLJPJEXIDJET-QFIPXVFZSA-N 464.473 5.768 0 40 JKAB biogenic O=C(c1ccc(F)cc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 96398786 LNIRCDWVPBPTSN-IADAOLIOSA-N 479.382 7.569 0 40 JKAB Cc1sc2nc(/C(=C/c3csc(-c4ccc(Cl)cc4)n3)C(=O)N3CCCC3)[nH]c(=O)c2c1C 96765499 NDJGGYIWQUIECK-WQRHYEAKSA-N 497.045 5.541 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1ccc(Cl)c(F)c1 102707260 MHLNKFGUIRISRN-DSITVLBTSA-N 472.903 5.683 0 40 JKAB Cc1ccc(C)c(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(F)cc2)c1 102763779 SCMBRGBBTHJBKM-UPVQGACJSA-N 451.339 6.447 0 40 JKAB CCNC(=S)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(C(=O)OC)cc1 102870397 JYNYMPAZJXZEED-QHCPKHFHSA-N 463.603 5.634 0 40 JKAB O=C1/C(=C\Nc2ccc(Cl)c(Cl)c2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 103017511 JIKKXDUOXDJUHI-PDGQHHTCSA-N 477.269 6.652 0 40 JKAB COc1cc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c(C(=O)N2CCC[C@@H]2c2ccccc2)cc1OC 104204863 AKHAHOKCCPASRM-SODVOOIJSA-N 462.590 5.446 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1 108236495 SVAXZTCJGVHXPQ-UHFFFAOYSA-N 491.824 5.003 0 40 JKAB O=C(COC(=O)CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1cccc(Cl)c1 138522216 PVVUSLKUFCZYIK-UHFFFAOYSA-N 477.266 5.303 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Br)cc1 138773851 FGHDCIOGUIPDRZ-UHFFFAOYSA-N 488.165 5.047 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OC(C)C 214892099 NBGBOFBUPNTXGH-UDWIEESQSA-N 476.392 5.872 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3-c3cccc(Br)c3)N21 222707080 YHYCIEJFNGMAJJ-ORYQWCPZSA-N 453.409 5.614 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 223020645 DTDBLFGIFFWHKD-SFHVURJKSA-N 485.455 6.411 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223168329 XVMONPOBAMWDCI-MHZLTWQESA-N 456.630 5.931 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1 223210621 DMPASMVYPCUYTK-QFIPXVFZSA-N 489.454 5.167 0 40 JKAB CC(C)C(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223348167 DSPWZJCMOKDNRL-XMMPIXPASA-N 469.412 6.036 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 223435962 GKRDMFKLESMWJH-JWQCQUIFSA-N 473.623 6.007 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 223490334 ZGSBLKFEGWMJLM-CUNXSJBXSA-N 477.048 5.827 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 223536106 PDDFBYQGEDBQEB-NBGIEHNGSA-N 497.010 5.413 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 223621791 PGOJKLHXENOGAF-AREMUKBSSA-N 497.466 6.011 0 40 JKAB Cc1ccccc1CN(C(=O)CCCOc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1 223778961 PZACRSXHAGRXRR-HXUWFJFHSA-N 457.014 5.284 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223807900 OROQBLCVYLRXIV-QFIPXVFZSA-N 452.664 5.321 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1 223918697 ARXKZZYCNXXMLJ-IZZNHLLZSA-N 498.608 5.371 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 224102320 LWSWLLWPZLBGIV-MUUNZHRXSA-N 456.630 5.321 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224225775 HICCPOVZSICXKH-NDEPHWFRSA-N 470.657 5.709 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 224284887 UBHYYKISUGNFLZ-RUZDIDTESA-N 487.109 6.056 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Cl)c2)N1c1ccc(Cl)cc1 224458796 CVRUEBHHBCQDQN-PKTZIBPZSA-N 465.409 6.356 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1ccccc1 224462632 ZVGGNNRSLKOFCY-UIOOFZCWSA-N 473.045 6.379 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccccc1Cl 224477467 OQBXBDKTCDNVRB-UHFFFAOYSA-N 460.755 6.333 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n(-c2ccccc2)c1C 224622338 MVGWWJRNDBSVKE-UIOOFZCWSA-N 454.599 5.680 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccc2ccccc2c1 224640938 VRZBCUJHAJWROQ-UHFFFAOYSA-N 476.370 6.832 0 40 JKAB O=C(NCc1ccccc1CN1CCCCC1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 224839826 CNTSEEAKJGNHOK-UHFFFAOYSA-N 474.476 5.508 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 224844116 UQEJPKDIOUNUCG-JOCHJYFZSA-N 479.448 5.569 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1Cl 224943046 VHFYEAVKTBIGLN-UHFFFAOYSA-N 498.048 5.473 0 40 JKAB COc1cccc(CN(C(=O)CCc2cccc3ccccc23)[C@H](C)C(=O)NC2CCCCC2)c1 224952270 XGBDSQAWUWPMGH-JOCHJYFZSA-N 472.629 5.647 0 40 JKAB COc1ccc(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)cc1OC 224953100 JTYZUCISABZKDE-UHFFFAOYSA-N 479.330 6.041 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224965660 UJWDZXYZOUNTFX-UHFFFAOYSA-N 469.994 5.383 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1 225087785 GJGMLKMPGNGCLM-AREMUKBSSA-N 450.623 5.247 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 225166802 XZUPZYPRXZBPHY-ZWKOTPCHSA-N 481.489 6.198 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 225225497 GTVQALWAJLZVLS-HXUWFJFHSA-N 453.435 5.419 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1C 225282982 OJWVTEOXHZZELG-FTJBHMTQSA-N 489.645 5.069 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1NC(C)=O 225332130 TXMMPXGCNSIUQO-IZZNHLLZSA-N 489.645 5.532 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 225484589 GFQLZAIYUKYWGK-XUZZJYLKSA-N 468.638 5.139 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 225539935 VVJUNXLVSZVOBN-AREMUKBSSA-N 479.020 5.194 0 40 JKAB Cc1ccccc1-n1c(SCc2ccc(C(C)C)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 225542502 IPCAVOVTSHAZRD-UHFFFAOYSA-N 465.622 7.105 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 225557649 ZVUNXRDPOMZCKK-RCZVLFRGSA-N 454.680 5.567 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1)Nc1ccc(F)cc1 225599276 GDAHYFLOMZTWPD-FTJBHMTQSA-N 486.572 5.482 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225642074 NDCFVSPJOIEMJX-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1)c1ccccc1C 225794123 MSWDVEYMAVAWJS-NRFANRHFSA-N 487.046 5.503 0 40 JKAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)N1CCN(C/C=C/c2ccccc2)CC1 225833799 KHWJGDFRPHAKIU-JXMROGBWSA-N 478.596 5.194 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc2)c(OC)c1 225944159 VXYNDKZNDVQHDI-UHFFFAOYSA-N 451.566 6.066 0 40 JKAB C[C@@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225982306 BBHDNNSRURRWPM-JOCHJYFZSA-N 492.737 5.644 0 40 JKAB C/C=C\Cn1c(-c2ccc(OC(=O)c3ccccc3)cc2)csc1=NS(=O)(=O)c1cccs1 245241734 NWGHOZHLPLAXDQ-WGEXAKIKSA-N 496.635 5.363 0 40 JKAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3ccccc3)ccc2O1 257264761 LVXRZAMZGLVMPC-HHHXNRCGSA-N 481.951 5.071 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OB(O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C 299754605 APDCUDTVQNGARJ-JCYSPMGISA-N 476.595 8.404 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(Br)cc2)n(CC)c1-c1ccc(Cl)c(Cl)c1 408561390 IRQWQYCFDZVQAH-DAFNUICNSA-N 498.273 6.999 0 40 JKAB O=C(CSc1ccc(Br)cc1)Nc1ccc(Br)c2ccccc12 408600205 WYWXIIGEHKXFCB-UHFFFAOYSA-N 451.183 6.096 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCc1cccc(F)c1 408614132 YRHZQSBQMQBZFZ-UHFFFAOYSA-N 474.326 5.876 0 40 JKAB CCCc1nc(S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)O)n[nH]1 408630960 DZIMQCOEHLOHJT-PDGQHHTCSA-N 474.380 5.317 0 40 JKAB COc1cc(OC)c(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1Br 408632340 DOMMILIFNWVISX-PXNMLYILSA-N 496.770 5.123 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1C(=O)N1CCCCC1 408635422 AYFPFAWNMSAVQW-UHFFFAOYSA-N 466.628 5.573 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2cc(Cl)c(Br)cc2C)CC1=O 408648433 WKSBMBKQZXJZOG-LLVKDONJSA-N 472.166 5.065 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1ccc(Cl)cc1Cl 408669934 XQNQSVHWTOHPTL-UHFFFAOYSA-N 497.684 5.566 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c(C)c1 408705107 YEIFPFDVAFZXRW-AREMUKBSSA-N 465.018 6.292 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2cc(C)ccc2C)cc1 409029163 YNJFDUUAHCXBJC-UHFFFAOYSA-N 460.958 5.238 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1cccc(F)c1 409073439 NBKNRMKKDJZACB-SRZZPIQSSA-N 484.886 5.299 0 40 JKAB COc1cc(CNc2ccc(C)cc2)cc(I)c1OCc1ccc(Cl)cc1 409113049 HUGITENLNDJYBU-UHFFFAOYSA-N 493.772 6.453 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 409134216 OCPIRWOAIJTMIP-UHFFFAOYSA-N 499.592 5.293 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1 409157110 VLFKCWAFRHJKSC-UHFFFAOYSA-N 473.179 5.845 0 40 JKAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 409178134 IYIGJGPZRYCJRS-UHFFFAOYSA-N 476.623 6.070 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 409192150 UZVNHFHOMDSGJI-JVWAILMASA-N 495.003 7.737 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1 409221365 PIPIBCGLCJPPCW-UDWIEESQSA-N 469.324 5.678 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409365120 YUKWSNSBMAKAAN-UHFFFAOYSA-N 454.665 5.894 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C\c3c[nH]c4ccc(Br)cc34)C2=O)c1 409365243 YDXIXYQVKHFUMP-UWVJOHFNSA-N 484.375 5.222 0 40 JKAB O=C(c1ccc(Cl)cc1)n1nc(Nc2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1 575442808 BOQYMKWEJRZQBD-UHFFFAOYSA-N 457.748 7.019 0 40 JKAB CCc1cc(C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)sc1-c1ccccc1 585152387 XVYJNHGVDHCWHS-UHFFFAOYSA-N 485.992 7.860 0 40 JKAB COc1ccc(C(C)C)cc1CN1CCCCCCCN(C(=O)C(C)C)c2ccc(C(=O)O)cc2C1 643583074 OTVAEZXBCXFSMT-UHFFFAOYSA-N 494.676 6.472 0 40 JKAB Cc1c(C(=O)N2CCC[C@H](Cc3ccc4n[nH]cc4c3)C2)cccc1-c1ccc(OC(F)(F)F)cc1 643586846 FUFGZRFILGAIRE-HXUWFJFHSA-N 493.529 6.532 0 40 JKAB CN(Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)C(C)(C)C 1777699036 VOJFVKGTRNXOTJ-UHFFFAOYSA-N 498.596 5.204 0 40 JKAB CC(C)c1ccccc1NC(=O)[C@H]1[C@@H](O)[C@H](c2cccc(F)c2)CN1C(=O)OCc1ccccc1 1848357500 CUZAEZLXDGDMNU-DMDYGQEQSA-N 476.548 5.053 0 40 JKAB C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)N[C@@H]1CCC[C@@H]2N3C(=O)c1ccnc(Cc2cccc(F)c2)c1 2037846011 LRSPOAFCJUVTAC-JQWBDLNTSA-N 469.604 5.168 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3cc(C)c(C)cc3C)cc12 645625 COMAHGZIVLNOKB-UHFFFAOYSA-N 476.554 5.300 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 681700 FAYFAXDFMPVUCZ-RBBKRZOGSA-N 494.521 5.657 0 40 JKAB COc1ccc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1OC 717966 GEJCHVDPVJKLDU-VWLOTQADSA-N 457.555 5.331 0 40 JKAB COc1ccc([C@H]2[C@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 720671 UYWLXGIEAGCLBU-ZEQRLZLVSA-N 472.368 6.163 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)Nc3ccccc3OC)cc2c1 916748 QFBHQFTXCNSIBQ-UHFFFAOYSA-N 457.599 5.498 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3F)n2)cc1OC 919943 IKYFRYILPUPQKV-UHFFFAOYSA-N 467.444 5.050 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c(C)c1 923403 XTUYJXYLBRQCTN-UHFFFAOYSA-N 480.655 5.523 0 40 JKAB CCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2ccco2)cc1OCC 1322145 HAVVIJRXTMJYGW-HSZRJFAPSA-N 493.600 5.857 0 40 JKAB biogenic CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374255 SNMAFAQGVCYCEK-XMMPIXPASA-N 458.610 5.040 0 40 JKAB CC1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Br)CC1 1504715 BZOHALYYGYQDHF-UHFFFAOYSA-N 473.318 5.111 0 40 JKAB COc1c(Cl)cc(C(c2cc(Cl)c(OC)c(Cl)c2)C(Cl)(Cl)Cl)cc1Cl 1599521 HAUXIDDPMGZYDD-UHFFFAOYSA-N 483.433 7.820 0 40 JKAB Cc1c(C)c2ccc(OCC(=O)N3CC[C@]4(O)CCCC[C@@H]4[C@@H]3c3ccc(Cl)cc3)cc2oc1=O 2108617 RQAOWPXMYCUDAF-RXWNPYQGSA-N 496.003 5.337 0 40 JKAB biogenic Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](C(=O)O)c4ccccc4)c(C)c3cc2c1-c1ccccc1 2114199 FDPKNDPIJLVNRD-HHHXNRCGSA-N 481.504 5.308 0 40 JKAB biogenic CCOc1ccc(-c2nc(C(=O)NCCc3ccc(Cl)cc3)cc3c2[nH]c2ccccc23)cc1OC 2120771 HRYVRXOBRKUJSP-UHFFFAOYSA-N 499.998 6.416 0 40 JKAB biogenic CCCCOc1ccccc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)Nc1ccc(C)cc1 2143085 XTMDMPIRFQWHDI-SANMLTNESA-N 471.626 5.743 0 40 JKAB COc1ccc2ccc(OC)c(/C=C3\SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)c2c1 2168314 XZOMPNOIDHJWFA-NHDPSOOVSA-N 474.365 6.400 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOCCOc1cccc(C)c1 2180146 WGMNAMQUMDNTJO-PLRJNAJWSA-N 487.552 5.213 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccccc4Cl)n12)CC(C)(C)OC3 2218646 ZGLYVWIYYSDRNZ-UHFFFAOYSA-N 463.053 5.858 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CC[C@H](C)C2 2234438 WPDWZDRRRWREGE-ZDUSSCGKSA-N 483.615 5.140 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(F)c3)n2-c2ccc(Cl)cc2)cc1 2352574 BDJHURZVEJHKTC-UHFFFAOYSA-N 482.968 5.678 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(OC(C)C)cc2)s1 2420958 BTTJYQMOVMJXSQ-IBGZPJMESA-N 467.934 5.143 0 40 JKAB COc1ccc2cnnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2c1OC 2428903 ZTPJAJBINAMOJA-UHFFFAOYSA-N 457.861 5.050 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)c(OC)c1 2447102 AYROENDMVXKZKW-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(C3CC3)n2-c2ccccc2)c2ccccc2)c1 2623690 NVFGVTGEOFOPIT-DEOSSOPVSA-N 454.599 6.234 0 40 JKAB CCc1ccc(OCCCC(=O)Nc2scc(-c3ccc(C)c(C)c3)c2C(=O)OC)cc1 2889813 XDKNWLPFAGLSRT-UHFFFAOYSA-N 451.588 6.179 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1 3041280 NBKUTWJABLRSTO-UHFFFAOYSA-N 457.235 5.354 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)c2ccccc2)cc1 3272325 FMCXFQMDIRLTMP-UHFFFAOYSA-N 457.577 6.690 0 40 JKAB CCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cn2)ccc1OCc1ccccc1 3362525 CXYLESPRTWMQPV-PMXLPMHFSA-N 480.948 5.296 0 40 JKAB Cc1ccc(Cn2nc(C)c3cc(C(=O)OCC(=O)N(Cc4ccccc4)C(C)(C)C)sc32)cc1 3395797 SSOWMTDWQOLYIT-UHFFFAOYSA-N 489.641 5.747 0 40 JKAB CSc1ccc(CN(C)[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1 3398128 SNKHTYAMIWHXNV-JOCHJYFZSA-N 478.967 6.893 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 3558629 IHAOSTRIZOYWAB-OAHLLOKOSA-N 475.599 5.395 0 40 JKAB COc1cc2c(cc1NC(=O)COc1ccc(Cl)cc1C1CCCCC1)oc1ccccc12 3671837 XHIOOLBWCYEHPD-UHFFFAOYSA-N 463.961 7.313 0 40 JKAB Cc1cccc(C)c1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2c1N 8451206 KNPVAHHLQZZLOS-UHFFFAOYSA-N 467.569 7.221 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](CC(=O)O)c1ccccc1 8762294 PGGXZDOWEGQSCF-MCQPBBDESA-N 485.665 5.752 0 40 JKAB biogenic COCCCn1c(C)c(C)c(S(=O)(=O)c2cccc(Cl)c2)c1NC(=O)c1ccc(F)cc1 8836353 BTYGTRQVHCLRLT-UHFFFAOYSA-N 478.973 5.019 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c2ccccc2S1 8862133 CRWGGATUCXTEMT-OAHLLOKOSA-N 454.596 5.429 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)N(Cc1ccc(Cl)cc1Cl)C[C@H]1CCCO1 8869909 CICCKYYUGCATLB-MRXNPFEDSA-N 463.188 5.887 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCc4ccc(Br)cc4)nn3)s2)cc1 8875834 ZVZBPLBJPMEJCA-UHFFFAOYSA-N 484.444 6.639 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2Cl)CC1 8902293 CWSZELWBRUVOLU-UHFFFAOYSA-N 478.807 6.301 0 40 JKAB O=C(C[C@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1ccc(-c2ccccc2)cc1 8922439 LDQPFTDEFXONRG-WJOKGBTCSA-N 461.561 5.794 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)o1 8924088 UTCILLVPKRKXSR-UHFFFAOYSA-N 460.397 5.836 0 40 JKAB CC1(C)SC(=S)N(CCc2ccccc2F)[C@@H]1N(O)C(=O)Nc1cccc(Cl)c1 8934559 XDUNEZXTPNSWEN-QGZVFWFLSA-N 453.992 5.383 0 40 JKAB CN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1 9008383 QKKIERNWNXLBMV-DEOSSOPVSA-N 469.566 5.537 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OCc5ccccc5F)cc34)oc12 9053698 QSNOMRCNQAYXLX-UHFFFAOYSA-N 492.502 7.600 0 40 JKAB biogenic COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4cccc(Cl)c4)c3)s2)cc1 9062315 BQPRHBVIFYCTEM-UHFFFAOYSA-N 464.934 5.372 0 40 JKAB CCCCN(CCCC)c1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CCC3 9161281 OMONUDXFVQPZDH-UHFFFAOYSA-N 456.725 7.055 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@H]4c2ccccc2)c1 9210002 RTTGWWHDMNYTGU-AREMUKBSSA-N 478.552 6.127 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1 9238038 ZOXXSJRYSRRFEI-VXKWHMMOSA-N 492.004 5.313 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2ccccc2Cl)cc1 9307414 RRCWIGFDULNNOK-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1Cc1ccc(F)cc1 9355443 CFXMRGUKFUTHCD-NDEPHWFRSA-N 466.943 7.373 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 9355932 HHWAUWMUEUPAEX-HHHXNRCGSA-N 470.550 6.098 0 40 JKAB CC[C@](C)(CC(=O)NCC[C@@H](c1ccc(OC(C)C)cc1)c1ccccc1OC)c1ccccc1 9424406 QEQCODGCONSALT-JTSJOTPCSA-N 473.657 6.879 0 40 JKAB CCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3N2)cc1 9435507 DLSFSTAITKHJPP-RBBKRZOGSA-N 454.496 5.699 0 40 JKAB COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2cccc(C)c2C)cc1OC 9461729 HWKJZBVXSKWDNN-UHFFFAOYSA-N 456.542 5.318 0 40 JKAB COCCn1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccc(C)c1 9464112 NWPXBYPKABRINK-HXUWFJFHSA-N 472.614 5.686 0 40 JKAB COc1ccccc1[C@H]1c2c(C)nn(-c3ccccc3)c2Oc2ncn3nc(-c4cccs4)nc3c21 9510569 PIOHSJKJSGZGMN-QFIPXVFZSA-N 492.564 5.641 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2nc(CN3CCC(C)CC3)cs2)cc1OC 9531413 HBHZSJMPXUZBKK-UHFFFAOYSA-N 482.444 5.187 0 40 JKAB Cc1sc2nc(CSc3ccc(Cl)cc3)nc(N3CCN(C(=O)C(C)C)CC3)c2c1C 9578815 FDUPTKRLERCNQE-UHFFFAOYSA-N 475.083 5.558 0 40 JKAB O=C(COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)NCc1cccs1 9634141 NNUDMXATXZHJTQ-UHFFFAOYSA-N 473.575 5.064 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)C1CCN(C(=O)c2ccc(F)cc2)CC1 9684040 OWXHRANLWOPLPP-UHFFFAOYSA-N 463.578 5.319 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@H]2CCCO2)c(Cl)c1 9750854 QQXHXWLRLUFEIX-OAHLLOKOSA-N 483.977 5.014 0 40 JKAB CCOc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)N3CCCCC3)c1C2 9859383 BBXACSHSAQXAPV-UHFFFAOYSA-N 461.587 5.343 0 40 JKAB Cc1ccc(C(=O)CCC(=O)N(CC(=O)Nc2ccccc2Br)Cc2ccco2)s1 9884232 UBMZFFBUIHGQMB-UHFFFAOYSA-N 489.391 5.042 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1ccccc1-c1ccccc1 9991091 HEVSEOUUJUMUQT-SFHVURJKSA-N 480.406 5.322 0 40 JKAB Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)COc1ccc(C2CCCCC2)cc1 10078248 GYUAHKKFELRVES-UHFFFAOYSA-N 461.591 5.535 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)COc4ccc(Br)cc4)cc3)oc2cc1C 10120441 KHSDOHLWCUEISN-UHFFFAOYSA-N 465.347 5.569 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692547 TUEQUZGGPGASNB-UHFFFAOYSA-N 475.825 5.136 0 40 JKAB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12 11634599 SRRFWIJQNFQJGJ-UHFFFAOYSA-N 498.029 5.257 0 40 JKAB C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(OCCOc2ccccc2)cc1 12137132 AVCSFYKYVJYNMQ-JOCHJYFZSA-N 453.538 6.217 0 40 JKAB CCCCc1ccc(C[C@@H](Sc2nnc(NC(=O)c3ccc(Cl)cc3)s2)C(=O)OC)cc1 12274167 IDNRCMYMBXRPSS-LJQANCHMSA-N 490.050 5.663 0 40 JKAB Cc1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)cc1C 12274495 IFAODWAIIBUISO-UHFFFAOYSA-N 457.921 5.906 0 40 JKAB O=C(CSc1nnc(CCCCc2nc3ccccc3[nH]2)n1-c1ccccc1)c1ccccc1 12375872 YRBPIQJMLSHZBS-UHFFFAOYSA-N 467.598 5.684 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1N/C=C1\N=C(c2ccccc2)OC1=O 12436419 ANVPRGCQTYJYNT-PDGQHHTCSA-N 497.370 5.611 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cc4ccc(O)cc4o/c3=N\c3cc(C)ccc3C)sc2c1 12467750 HMNFTBHHOUFTCG-SGEDCAFJSA-N 485.565 6.248 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12 12475275 MKZHULPDNWNZRB-GDLZYMKVSA-N 480.612 5.324 0 40 JKAB Cc1ccc(-n2c(SCc3nc(-c4ccc(F)cc4)no3)nnc2-c2ccccc2)cc1C 12551320 TZXQAFDTPMNOSU-UHFFFAOYSA-N 457.534 6.033 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)nc3ccccc32)c1 12555749 WVWLWVLWVUIBTD-JOCHJYFZSA-N 459.615 5.906 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc(Br)cc2)nnc1-c1ccncc1 12609564 IRUIFQJTOHUVNT-MRXNPFEDSA-N 494.418 5.520 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc4nc(C)oc4c3)[C@@H]2c2ccccc2OC)cc1 12739174 QKPWCZZJZKQMLU-CUNXSJBXSA-N 485.540 5.276 0 40 JKAB C[C@H](OC(=O)c1cccnc1S[C@@H](C)c1nc(C(C)(C)C)no1)c1nc(C(C)(C)C)no1 12775428 ZYZZHVAYOYZNLI-STQMWFEESA-N 459.572 5.214 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)c(C)n1C(C)C 13041439 VPPIDLQOFXBAMR-UHFFFAOYSA-N 490.625 5.407 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13063822 ZTPBYGMCOMORNM-SANMLTNESA-N 470.621 5.134 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2S[C@H](C)C(=O)c2ccc(Br)cc2)c1 13128969 KLALMAWVTZRPFN-GOSISDBHSA-N 492.442 6.293 0 40 JKAB Clc1ccc(C2=NN(c3ccc(Br)cc3)[C@@H](c3ccc(Br)cc3)C2)cc1 13424536 NIVJQHBEZLAEAY-OAQYLSRUSA-N 490.626 7.221 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500499 OVVWHKGGZOCVGL-SANMLTNESA-N 486.664 5.410 0 40 JKAB CCOc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@H]3c2ccc(OC)cc2)cc1OC 13571615 TUYWECAZZNMONE-IZLXSDGUSA-N 496.567 5.215 0 40 JKAB CCOc1cc(-c2ccc(OC)c(OC)c2)c/c(=N\c2ccc(C)c(C)c2)c2c(C)oc(C)c12 13616254 SXPOQQPROMDWMZ-BGABXYSRSA-N 457.570 6.982 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)Oc3ccccc32)cc1 13673072 WEWCKPWNTHZBJW-RXFWQSSRSA-N 492.641 5.126 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2cccc3ccccc23)cc1 13806782 XFACQXMZSZUNMT-UHFFFAOYSA-N 466.537 5.321 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OCc1cccc(C)c1 13924347 CSDHQCBRYWJPIS-HMAPJEAMSA-N 492.369 6.080 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1 14274079 SPXIOKYTYAOMTG-UHFFFAOYSA-N 493.972 5.663 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 14278293 XGCUZHABZYFTLF-UHFFFAOYSA-N 489.358 7.730 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@H](Sc1nnc(/C=C/c2ccc(F)cc2)[nH]1)c1ccccc1 14897796 ROCBLHJZDJIJQQ-VXIGYJSRSA-N 454.530 6.312 0 40 JKAB CCCC(=O)N1c2ccccc2-c2nnc(SCC)nc2O[C@H]1c1ccccc1OC1CCCC1 15016332 WVCNQAJZVANQIZ-SANMLTNESA-N 490.629 6.196 0 40 JKAB O=C(NC[C@H]1CCC[C@H](CNC(=O)Nc2ccc(F)c(Cl)c2)C1)Nc1ccc(F)c(Cl)c1 16385437 XAXXUUXDMDWFBL-KBPBESRZSA-N 485.362 6.021 0 40 JKAB Cc1cccc(NC(=O)Cn2nc(COc3ccccc3)n(Cc3ccccc3)c2=S)c1C 16768563 SPZXWSAQYZNJCM-UHFFFAOYSA-N 458.587 5.297 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3ccc(Br)cc3)n2)cc1Br 17720048 AIVLTHBPJAOKAT-UHFFFAOYSA-N 498.196 5.361 0 40 JKAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(Cl)cc2)c(OC)c1 19625182 HQEINFWBEIZCLH-XMMPIXPASA-N 474.948 5.635 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 20144814 GHORPXDUKLSMLC-UHFFFAOYSA-N 464.743 5.651 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2cccc(Cl)c2)cc1 20235408 MXPKWABAMSHWJU-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB O=C(c1ccc(CSCc2ccccc2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20239012 KGROHWSWBQKCKM-UHFFFAOYSA-N 492.688 6.667 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2cc(Cl)ccc2C)cc1 20461937 APJBVAMVPKZZPJ-OAQYLSRUSA-N 485.049 5.646 0 40 JKAB COc1ccc(CCN2COc3c(cc4c(-c5ccccc5)cc(=O)oc4c3C)C2)cc1OC 20610377 QEKNOLKLVINMPK-UHFFFAOYSA-N 457.526 5.180 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2cccc(C(F)(F)F)c2)cc1 22276853 UJYHRNXGPXUJNJ-UHFFFAOYSA-N 498.526 6.001 0 40 JKAB CN1CCc2c(sc(NC(=O)CSc3ccccc3)c2-c2nc3ccccc3s2)C1 22808296 JWODVZXJIBKDJC-UHFFFAOYSA-N 451.642 5.744 0 40 JKAB COc1cccc(-c2csc(SCc3ccc(C(=O)NCCc4ccccc4OC)o3)n2)c1 23136461 POZIKURQIIOIQB-UHFFFAOYSA-N 480.611 5.685 0 40 JKAB Cc1ccccc1NC(=S)N[C@@H](C)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1 23182371 KLRYYPFPEJKYTF-RDPSFJRHSA-N 450.677 5.295 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 24606242 HJBDGVUIGKOGHA-UHFFFAOYSA-N 486.684 5.388 0 40 JKAB Cc1csc(SCc2ccccc2C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n1 24771470 DAQAWHXIDWKLNB-FQEVSTJZSA-N 452.601 5.492 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 30869220 XTVBPNNKKPFUPE-UHFFFAOYSA-N 489.062 5.224 0 40 JKAB O=C(COc1ccccc1)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32114926 WWVAQQHBDSTZED-UHFFFAOYSA-N 473.888 5.318 0 40 JKAB CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1ccc(Cl)c(Cl)c1 32936415 WNGYEWSZLDOCOY-SFHVURJKSA-N 497.762 5.298 0 40 JKAB COc1ccc(CN(C)C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1OC 32962366 RGTWLLNUNRTCFS-UHFFFAOYSA-N 472.541 5.208 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1c(F)cccc1Cl 33362742 NHCBOIYPBJNVOY-UUYOSTAYSA-N 471.912 6.434 0 40 JKAB COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2)c(OC(C)C)c1 33821372 YRGSRFXZNYCJNK-PSWAGMNNSA-N 455.385 6.622 0 40 JKAB O=C(Oc1ccccc1/C=C1\C(=O)N(c2ccc(Br)cc2)C(=O)N=C1O)c1ccccc1 34766609 BVDCGIQNIUOKRW-RGEXLXHISA-N 491.297 5.175 0 40 JKAB C[C@H](C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccccc1)S(C)(=O)=O 38756163 DQMAXNFGUFTFKS-LJQANCHMSA-N 478.614 5.008 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc(F)cc3)[C@H]2c2ccccc2Br)cc1 40485535 XZFHQJMEWBGZFC-QFIPXVFZSA-N 468.322 5.650 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 44846976 HJNWQRDDNQEWTB-AREMUKBSSA-N 496.629 5.046 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 44901611 JLHLLDWPJHLKEW-SANMLTNESA-N 458.602 6.649 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)c1 57317221 VFCWQBZUPMCJSB-UHFFFAOYSA-N 487.600 5.089 0 40 JKAB CCCOc1c(Cl)cc(C(=O)N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)cc1OC 58177892 UVDLRZZHFYBZPJ-INIZCTEOSA-N 473.932 5.346 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccccc3Cl)sc2-c2ccc(OC)cc2)cc1 59464330 LXBHOJORAUNTRM-UHFFFAOYSA-N 450.947 6.400 0 40 JKAB O=C(O)CCNCc1ccc2sc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2c1 65731666 SKYYWSWIUKISCX-UHFFFAOYSA-N 455.501 6.818 0 40 JKAB in-vitro CCOC(=O)c1c(NC(=O)/C=C/c2cc3cc(Cl)cc(OC)c3o2)sc2c1CC[C@H](CC)C2 67339454 IFNYLTISGCPPLY-KGXGESDWSA-N 488.005 6.500 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 69704484 IBWXGMLJSOCHME-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)NCc3ccccc3Cl)c2c1 71328618 SOJIOPMHAIYSKB-UHFFFAOYSA-N 474.944 5.427 0 40 JKAB C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O 72938014 CYHOTEDWAOHQLA-AKGXXHIGSA-N 456.711 7.234 0 40 JKAB biogenic O=C(/C=C/C(=O)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1 90623559 JZDHIJGPAFVVNI-QURGRASLSA-N 474.604 5.439 0 40 JKAB C[C@H]1Oc2ccccc2C=C1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 96115784 LBPOKOVKEVUSKJ-AUUYWEPGSA-N 468.461 5.128 0 40 JKAB biogenic O=c1[nH]c2c(s1)[C@H](c1ccc(-c3cc(Cl)ccc3Cl)o1)[C@@H]1[C@@H](S2)[C@@H]2CC[C@@H]1C2 100879269 BTCQDSXCVJQHHZ-HUZRQHKPSA-N 450.412 6.656 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C(=O)[C@@H]2C1 102083588 GNMIVZXQCOWFFO-JSRBVGTNSA-N 453.538 5.541 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)[C@@H]1C[C@H]2CC[C@H]1C2 102210147 UDCXVGGRDIVKGJ-RSKVWTTASA-N 480.722 6.391 0 40 JKAB CC(C)(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102736038 KGTCDSBYSHPIRU-KMDXXIMOSA-N 460.961 5.689 0 40 JKAB O=C(c1ccccc1)[C@@H](OC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)c1ccccc1 104532989 OXVYGEIGIWIHMI-MBJCREJDSA-N 453.376 5.888 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 106521083 HZGODJXDEGJYTO-FUKQBSRTSA-N 472.585 5.420 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccc(Cl)cc4Cl)cc3)C2=O)cc1 106701574 QORIUVGGINYJJI-FMCGGJTJSA-N 484.404 7.117 0 40 JKAB Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1 113965057 CFKVJGDJHQXAAW-JOCHJYFZSA-N 464.631 5.377 0 40 JKAB CCOC(=S)S[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]32)CC1=O 118932304 GAIUIGKBBLJCQM-NKLITMRJSA-N 452.682 5.563 0 40 JKAB COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)c1 215703265 WHNHTQNJIVGKOH-QNGOZBTKSA-N 486.446 5.012 0 40 JKAB COC(=O)c1cn(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c2ccccc12 222594969 GYANNDZBMHERRI-UHFFFAOYSA-N 496.972 5.187 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C)C(=O)NCc2ccccc2Cl)cc1 222992563 VCMCIDZRBSNEQV-FQEVSTJZSA-N 464.993 5.015 0 40 JKAB COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223065085 BMPBQMIDTNJXKN-LJAQVGFWSA-N 492.619 5.194 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccccc2)cc1 223406129 QPCYBCDRMXADDW-QFIPXVFZSA-N 480.630 5.083 0 40 JKAB CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223433230 MIRMRQMPQKZSNL-RUZDIDTESA-N 450.966 5.015 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)cc1 223584722 ANRVADDKQBLGSA-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc(Cl)c(Cl)c1 223715180 VQCQRLYJRPHEBO-UHFFFAOYSA-N 463.342 5.298 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223990664 PMQUFKAXJONCBP-RPBOFIJWSA-N 498.564 5.175 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 224004519 YSGRPXFVTNIBJT-SFHVURJKSA-N 493.500 6.093 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)cc1Cl 224041894 LHYRMCRSDHGVSY-DHIUTWEWSA-N 471.026 5.320 0 40 JKAB COc1cc(NC(=O)c2ccc(OC)c(COc3ccccc3Cl)c2)c(OC)cc1Cl 224140198 PAWZCLUBXPNHMG-UHFFFAOYSA-N 462.329 5.851 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 224238522 MZVLIRGHRFLSOC-VWLOTQADSA-N 452.664 5.403 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)cc1 224312294 POHBDGYUCXMSBH-UIOOFZCWSA-N 454.599 5.675 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1Cc1ccccc1 224397522 KBTAHUFWPSVNRR-CLJLJLNGSA-N 456.590 5.864 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1COc1ccc(C)cc1 224466972 XYSYJEYJOFOOLJ-UHFFFAOYSA-N 487.337 5.830 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(COc3ccc(C(C)(C)C)cc3)c2)CC1 224524775 OHRCPCDSDCQOCD-UHFFFAOYSA-N 467.606 5.377 0 40 JKAB CCCCOCc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1OCC 224730236 KWQGHMMXAYMDBM-UHFFFAOYSA-N 486.656 5.949 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)c(OC)c1 224797487 ZMAVGQPICRXZPC-KAYWLYCHSA-N 499.640 5.138 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)c1 224836470 CABFHNQXZYEZAM-KAYWLYCHSA-N 490.673 6.199 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1-c1nccs1 224861898 GKRVIUKRPRHWJK-NHCUHLMSSA-N 482.034 5.482 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(F)c(C)c1 224893341 HVTUOFVZXDWZGR-RPBOFIJWSA-N 458.562 5.506 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)cc1 224895734 PAFSOZGNJWTBMI-JWQCQUIFSA-N 475.614 6.759 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 224961408 ZWGRVVVJUCBKJX-UHFFFAOYSA-N 477.269 7.587 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225020022 KHICOMAPZPEYTN-RUZDIDTESA-N 483.612 5.056 0 40 JKAB Fc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c(Br)c1 225028810 RGPNLAJPACLNSA-YADHBBJMSA-N 486.410 6.158 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 225136126 DJDYZXSNJYKSKB-SJORKVTESA-N 467.462 5.559 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 225244245 ZSIMTFCIMPIXGM-JOCHJYFZSA-N 465.421 5.486 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 225306155 MBYGUWOICAPEBQ-FQEVSTJZSA-N 471.812 5.359 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 225488394 PGWWUEOTNBQTHQ-SANMLTNESA-N 481.011 5.578 0 40 JKAB C[C@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)C1 225553952 NHTUEJMHOJUKMZ-VXKWHMMOSA-N 469.069 6.537 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 225571634 ZQMVQYVEKDVHGX-UHFFFAOYSA-N 486.977 5.178 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C2CCCC2)c1 225695960 HTPUKPRFPFBVGJ-CLJLJLNGSA-N 473.646 5.308 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 225721124 QYZZUHCMWCDHTK-QVKFZJNVSA-N 485.839 5.748 0 40 JKAB Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225743803 VOHBZTADHMFLFG-UHFFFAOYSA-N 452.601 5.344 0 40 JKAB Fc1cc(Br)ccc1NC(=S)NC1(c2cccc(C(F)(F)F)c2)CCCC1 225860993 FBZSHRZHCISKNZ-UHFFFAOYSA-N 461.322 6.363 0 40 JKAB CCN(CC(=O)Nc1cccc(-c2csc(C)n2)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 226059956 CBDYLFOIKLORGO-UHFFFAOYSA-N 484.430 5.075 0 40 JKAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3ccc4c(c3)CCCN4C(=O)c3cccc(Cl)c3)c2)n1 226091768 BFYSQRXKCSXCQP-UHFFFAOYSA-N 498.970 5.244 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@]2(N=C(c3ccccc3)OC2=O)[C@H]2C=Cc3ccccc3N12 253487562 LSYXIWVSRQLKKR-UUQNIDNHSA-N 496.566 5.680 0 40 JKAB CCc1ccc2nc(O)c([C@H](c3nnnn3Cc3ccccc3)N3c4ccccc4C[C@H]3C)cc2c1 253500012 RZQOTEIZQGOQJY-XHCCPWGMSA-N 476.584 5.078 0 40 JKAB CC(C)CCC[C@]1(C)Oc2cccc(OCC(=O)NCc3ccccc3)c2[C@@H]2O[C@H](C)CC[C@H]21 257207679 BISVFBBZGKAFQG-UGZAXKAISA-N 465.634 6.215 0 40 JKAB Cc1cc(C)n(CCCC(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2cccc(C(F)(F)F)c2)n1 257224418 FBTDDYRMXWCBFU-NRFANRHFSA-N 486.542 5.092 0 40 JKAB Cc1nccn1Cc1cccc(C(=O)N2CCC[C@@H](c3cccc(-c4ccccc4F)n3)C2)c1 257227564 FPYBJISBAWGINL-HSZRJFAPSA-N 454.549 5.461 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cccc(Cl)c2)Cc2ccc(F)cc2F)C1 257247591 IZPPOXJNQJXSSW-JWQCQUIFSA-N 486.946 5.002 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@H](Cc4ccc5ncccc5c4)CC3)CCOCC2)cc1 257254543 KDONLSRBMHMMBR-QFIPXVFZSA-N 458.602 5.163 0 40 JKAB O=C(N1CCC[C@H](Cc2ccnc3ccccc23)CC1)C1(Cc2ccccc2F)CCOCC1 257309703 UCBDQLYTTJTLTG-QFIPXVFZSA-N 460.593 5.585 0 40 JKAB C[C@]1(Cc2ccccc2)Cc2cc(CCC(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1 257340742 ZHIZIWHIZFEMJH-PMERELPUSA-N 471.597 5.102 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2ccccc2Oc2ccccc2)cc1OC 408556629 KVBTWVQUHNNFAV-UHFFFAOYSA-N 489.309 5.743 0 40 JKAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408642665 NRJWRIAIFURTLL-UNMCSNQZSA-N 456.586 6.325 0 40 JKAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 408674945 FGZCYAODUDZGGI-UHFFFAOYSA-N 457.961 5.100 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(C(C)C)cc1 408675819 KUSWJNKDTDBCEF-UHFFFAOYSA-N 456.539 5.076 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(NC(=O)c5ccccc5)cc4)c3)C(=O)[C@H]2C1 408678621 FVINWWBQUXGHLW-RPBOFIJWSA-N 479.536 5.037 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 408679681 JUEYPORQWLVXOO-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c(C)c1 408695982 XSGIAOJFGLWMQV-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3)cc2)cc1 408703840 ZDSDLEPFVUYLFV-UHFFFAOYSA-N 458.967 5.247 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1)Nc1ccc(Cl)cc1 408751164 XFSUQMBPSRXCJX-UHFFFAOYSA-N 497.985 5.631 0 40 JKAB Cc1cc(I)cc(C)c1NC(=O)CCCOc1ccc(Cl)cc1Cl 408909733 DUGMBHZXJABGHZ-UHFFFAOYSA-N 478.157 6.013 0 40 JKAB C[C@@H](NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 408970092 AIMJXFQDWADFMT-QGZVFWFLSA-N 477.413 5.062 0 40 JKAB Oc1nc(-c2ccc(Sc3nc4ccccc4s3)o2)nc2sc3c(c12)CCCCC3 408989971 JPIKPKOJZIWJQG-UHFFFAOYSA-N 451.598 6.687 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 409003416 FVAJMKGUNVSEMI-UHFFFAOYSA-N 499.858 5.373 0 40 JKAB Cc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 409012202 JONGPFPKVKHIHO-UHFFFAOYSA-N 477.413 5.174 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1 409016449 CPHOZVOZQCVDJH-KGENOOAVSA-N 463.331 5.434 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 409040294 SXQMDKBEDUGNBU-HMAPJEAMSA-N 469.393 6.177 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1 409052175 GMHSWYVNGAACGX-UHFFFAOYSA-N 456.586 6.267 0 40 JKAB CCOc1c(I)cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1OC 409094283 DFQNPYQSUQXAJW-MLPAPPSSSA-N 489.231 5.210 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)c(C)c2)cc1 409101457 UCHVFCNLOMNMFR-UHFFFAOYSA-N 456.615 5.768 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409168366 QUGQZWPCHKMXFX-FQRLQBJFSA-N 450.626 7.360 0 40 JKAB COCCCN1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O 409233531 GDRCRQSCCCVDCD-HZHRSRAPSA-N 451.519 5.631 0 40 JKAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccccc1Oc1ccccc1 409392633 SKMOBAOAIHORQU-CQSZACIVSA-N 465.358 5.091 0 40 JKAB Cc1ccccc1CN(C(=O)COc1c(Br)cccc1C(=O)O)[C@@H](C)c1ccccc1 585263381 ADGKCOREOCTRME-SFHVURJKSA-N 482.374 5.625 0 40 JKAB Cc1nc(NC2CCN(Cc3ccc(OCCN(C(C)C)C(C)C)cc3)CC2)c2cc(C)sc2n1 585291736 BVNBZXDOGPDNPZ-UHFFFAOYSA-N 495.737 5.882 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)c2ccc(Cl)c(N3CCCC3)c2)Cc2ccccc21 643553348 NNKSIKOGZFSDGG-UHFFFAOYSA-N 468.041 5.900 0 40 JKAB O=C(Cc1cccnc1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643581926 GAWNWWLFEXXIBL-MHZLTWQESA-N 463.581 5.269 0 40 JKAB COc1ccc(-c2c(Nc3ccccn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1 1857611623 HSVRUECLQUGTDS-UHFFFAOYSA-N 489.579 6.461 0 40 JKAB Cc1ccc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 705703 LAHPNFARPLTHIC-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB COc1ccc([C@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 729447 NCDKICPBDXNMSP-VXKWHMMOSA-N 477.866 5.912 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)o1)N1c2ccccc2Sc2ccc(Cl)cc21 897405 WTGQWIOXZOJKQV-UHFFFAOYSA-N 467.959 6.017 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(C)c(F)c3)n2)cc1OC 919963 YKPHAYYYDHJXGW-UHFFFAOYSA-N 481.471 5.358 0 40 JKAB COc1ccc(OC)c(NC(=O)c2cc(-c3cccs3)nc3c(C)cc(Br)cc23)c1 992690 NYRTVOLIQANFEK-UHFFFAOYSA-N 483.387 6.304 0 40 JKAB C[C@]12C(=O)N(c3cccc(OC(=O)c4ccco4)c3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 992696 LUHCXMNVFQYNMF-ZJNPCZJOSA-N 475.500 5.286 0 40 JKAB aggregator O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)c1cccs1 1333445 BNJHDDYXFQSYTO-VWLOTQADSA-N 464.606 5.762 0 40 JKAB CCc1nc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2c(C)c(C)sc2n1 1372154 MMFUTLSKMLCELO-UHFFFAOYSA-N 458.609 5.864 0 40 JKAB Brc1ccc(-n2cc(-c3ccccc3)c3c(NCc4cccs4)ncnc32)cc1 1447615 QYGKKCNVNPEMCG-UHFFFAOYSA-N 461.388 6.524 0 40 JKAB CCCCN(CCCC)C[C@](C)(O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cc(C)cc12 1702367 BYMBCWWJULPKCW-NDEPHWFRSA-N 453.070 7.282 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCCOc1cccc(C)c1 1903841 DFAFCCUNGOSSTB-UHFFFAOYSA-N 453.560 5.707 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 2088140 FJYIKPGPJLMVMH-YPMHNXCESA-N 494.848 6.529 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)cc1 2088695 IVLVNQLWOJXVMP-UHFFFAOYSA-N 489.369 6.402 0 40 JKAB CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C 2147446 DSYGGBKQAXKRTD-VWLOTQADSA-N 499.563 5.611 0 40 JKAB biogenic Cc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)cc1F 2230718 RPGKEIQLRKDFCD-UHFFFAOYSA-N 456.930 5.418 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2c(C(C)C)cccc2C(C)C)cc1 2329602 YLBVZHVSFWUOHA-UHFFFAOYSA-N 470.613 6.788 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 2358653 XILHCHOZIDNTTQ-HSZRJFAPSA-N 468.534 5.860 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(Br)c2)no1 2377537 JVEYOGCWXJZQPS-GOSISDBHSA-N 471.694 5.255 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)s1 2401644 RRNWNENYYWGNQE-QFIPXVFZSA-N 494.016 6.370 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccccc1F)N(c1nnc(CC(C)C)s1)C3=O 2410382 TYWNZIJGDGREJW-NRFANRHFSA-N 463.534 5.349 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 2444895 RSCHZPYCNZRADG-UHFFFAOYSA-N 499.379 5.701 0 40 JKAB Nc1c(-c2cccs2)cnn1-c1nc(-c2ccccc2)c(Sc2ccc(Cl)cc2)s1 2509205 BKJLBEMWUWPLHE-UHFFFAOYSA-N 467.044 7.111 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1cc(=O)c2ccccc2o1 2659410 XUUMSZONUSSAPN-UHFFFAOYSA-N 458.564 6.262 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nc2c1Cc1cc(Cl)ccc1O2 2688008 YBCCHZXQKWNKND-UHFFFAOYSA-N 473.985 6.533 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)ccc1OCCC(C)C 2703521 NQCJGMKBEQDASJ-VWLOTQADSA-N 470.525 5.371 0 40 JKAB O=C(/C=C/c1ccc2c(c1)OCO2)NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 2721226 NIYBZICEAXYSTN-WUXMJOGZSA-N 476.985 6.139 0 40 JKAB Brc1cccc(CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)c1 2746376 QGPVYZZJLXNMLZ-UHFFFAOYSA-N 475.415 6.277 0 40 JKAB Cc1ccccc1-c1cc(C(=O)Nc2ccc(Br)c(Br)c2)c2ccccc2n1 2748194 KTZLLUFRSUCCMJ-UHFFFAOYSA-N 496.202 6.988 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1c(Cl)cccc1Cl 3134805 HNFNPXPBWHMHAJ-UHFFFAOYSA-N 458.867 6.984 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1sccc1OCc1ccc(Cl)cc1Cl 3134860 GHERBXSRRDCITD-UHFFFAOYSA-N 457.176 6.649 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H](NCCC(c1ccccc1)c1ccccc1)c1ccccc1 3327995 ZFQWZBGTCUXDEG-MUUNZHRXSA-N 489.446 7.485 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@H](Sc1ncnc2sc3c(c12)CCCC3)c1ccccc1 3328963 FRKRIALVAZDEAX-XMMPIXPASA-N 455.608 6.768 0 40 JKAB COc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3ccc(C)c(Cl)c3)cc(=O)oc2c1 3335642 RCBRTDKTZQFKKB-UHFFFAOYSA-N 490.968 5.755 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1 3335921 BXZMPLTVRJSLDH-UHFFFAOYSA-N 452.482 5.038 0 40 JKAB COc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc(Oc4ccccc4)cc3)s2)cc1 3353563 OWKQBIAOHGXRQL-INIZCTEOSA-N 478.599 6.202 0 40 JKAB CC(=O)O[C@H]1C[C@@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@]32C)[C@@H]2C1=CO[C@@H]2OC(C)=O 5553633 VYIQDOVNWPEWRJ-CRVOYAHBSA-N 488.665 5.377 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)Nc2ccc(Cl)cc2)cc1 8400320 BGQOTKGWEJQLKT-UQQQWYQISA-N 456.929 5.911 0 40 JKAB O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 8431653 AEYGMGPKRPEQOL-KBNXYMMQSA-N 495.837 8.084 0 40 JKAB CCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)c(Br)cc1OCC(=O)O 8444156 XPCNPNMAMZQASS-QHCPKHFHSA-N 497.345 5.082 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)c4ccccc4Cl)sc3n2)cc1 8451207 DWULGLUCUBQHMU-UHFFFAOYSA-N 470.981 7.106 0 40 JKAB O=C(NCc1ccccc1)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8759090 BMOHPAMHDJUXQC-OAQYLSRUSA-N 471.988 5.381 0 40 JKAB C[C@@H](Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)C(=O)c1ccccc1 8874749 FTIVNJFUQLAFOX-FBVOFZDNSA-N 499.566 5.733 0 40 JKAB CC[C@H](C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc(F)cc1)c1ccccc1 8877305 VCCKEZMSKOMMNY-ZCYQVOJMSA-N 463.549 5.542 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)c2C(N)=O)C1 8896495 ALJXMDQXBYIHGD-NSHDSACASA-N 484.474 5.432 0 40 JKAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)c1ccc(Cl)cc1Cl 9026414 KAEBKVMQGGGVGK-UHFFFAOYSA-N 466.390 5.188 0 40 JKAB CC[C@H](C)c1ccc(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)cc1 9064808 ARBRRUWZKFPMKQ-AWEZNQCLSA-N 471.420 6.251 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1cccc(OC(C)C)c1 9064960 IITZDIPJBMEYKJ-UHFFFAOYSA-N 461.612 6.186 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3nc(C)c(Cl)cc3Cl)nc3ccccc3c2=O)cc1 9119911 SRCUYJOJDSAPSM-UHFFFAOYSA-N 485.396 5.435 0 40 JKAB O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccc(Cl)cc1)c1cc(Cl)ccc12 9152506 IFTKCALOLXVVTF-UHFFFAOYSA-N 484.368 5.029 0 40 JKAB CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2C[C@@]1(C)C1CCCCC1 9186686 QXFKRJBIFKLOSP-NDEPHWFRSA-N 476.642 5.408 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc1OC 9193242 RBEARLZTDCHGJT-AREMUKBSSA-N 484.552 5.824 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1 9309217 JQJKTIMSQXEBTN-UHFFFAOYSA-N 460.559 5.072 0 40 JKAB O=C(Nc1s/c(=N/c2ccccc2)n(Cc2ccco2)c1-c1ccccc1)c1ccc(Cl)cc1 9348397 FNKNBLZALMBMPO-ORIPQNMZSA-N 485.996 6.996 0 40 JKAB COc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2cc(C)ccc2C)cc1 9390739 WTLPHHWOJGATIQ-UHFFFAOYSA-N 476.577 5.254 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2ccc(F)cc2)c2ccccc12)Nc1ccc(F)cc1F 9394579 XXLQOIYTOWLGLG-UHFFFAOYSA-N 483.515 5.219 0 40 JKAB CC(C)n1c(NCc2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)nc2ccccc21 9462416 AXBIURYCBWCYFE-HKBQPEDESA-N 485.635 7.585 0 40 JKAB CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1 9464125 NLPRPNYETILZAC-CMDGGOBGSA-N 497.439 5.803 0 40 JKAB O=C(c1cccc(Oc2ccccc2)c1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 9543626 BRBZAOYNHSGKGN-UHFFFAOYSA-N 451.498 5.329 0 40 JKAB Cc1c(C(=O)OCC(=O)Nc2c(Cl)cccc2Cl)oc2ccc(Br)cc12 9633293 VPVSAOSCQKJZTL-UHFFFAOYSA-N 457.107 5.606 0 40 JKAB COc1ccc(-c2[nH]c(-c3ccc(F)cc3)nc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 9674230 NIENJNSMONSZND-UHFFFAOYSA-N 491.544 5.393 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1cc(I)ccc1Cl 9679318 OAHBZSJAKKROCZ-UHFFFAOYSA-N 499.805 5.062 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccccc2F)cc1 9679417 VUAQWXNEXOXEKM-SANMLTNESA-N 485.515 5.541 0 40 JKAB O=C(CSc1nncn1-c1ccccc1F)N1c2ccccc2SC[C@@H]1c1ccccc1 9790869 FUTIHHSQHYXNJD-OAQYLSRUSA-N 462.575 5.379 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)nc2c1 10119774 VZEWPJKIDMILAB-UHFFFAOYSA-N 479.330 5.843 0 40 JKAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)C1CCN(S(=O)(=O)c2cccs2)CC1 10186798 GVJWOTZBQZNVCT-UHFFFAOYSA-N 483.640 5.064 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 10691972 HCIRLCPZDIEBQX-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1ccc(OC(F)(F)F)cc1 11502717 KCWYUKGSNJBNJN-GFCCVEGCSA-N 486.903 5.065 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(C)c(C)n(Cc3ccccc3)c2NC(=O)c2ccccc2)cc1C 11692095 XMOUQPSOOOIHMG-UHFFFAOYSA-N 472.610 5.855 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(OC)c(OC)c2)oc1NCc1ccccc1Cl 12062714 ZGJJHQLKAQOVAF-UHFFFAOYSA-N 480.885 5.516 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1ccsc1 12483168 RKGRVSVPDGAAIH-MHZLTWQESA-N 490.625 5.238 0 40 JKAB CCOC(=O)c1c(C=O)oc2c(C)cc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(Br)c12 12576704 FGWTZFOIKAVVHF-UHFFFAOYSA-N 489.362 5.615 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cc2c(s1)CCCC2 12584574 YQDJWMIHXHGSKI-UHFFFAOYSA-N 480.533 5.699 0 40 JKAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3cccs3)n2Cc2ccccc2)c1C 12700108 MMAZUOZVNLKMAC-INIZCTEOSA-N 480.615 5.150 0 40 JKAB COc1ccccc1[C@@H]1CN2C(=O)CN(Cc3ccccc3Cl)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12876298 IWCOWOGTVITVPV-LGGPFLRQSA-N 499.998 5.062 0 40 JKAB biogenic CN(C(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C1CCCCC1 13070465 KMSSKWPJOPUJIX-UHFFFAOYSA-N 454.617 5.537 0 40 JKAB CC(C)c1ccc(C(=O)CSc2nc(/C=C/c3ccccc3)nc3ccccc23)c(C(C)C)c1 13098527 BNRPADKEZGPECQ-SAPNQHFASA-N 466.650 8.022 0 40 JKAB COc1ccccc1[C@H](CNC(=O)c1c(C)nn(Cc2ccc(Cl)cc2Cl)c1Cl)N(C)C 13108239 BULDTGZPGKDGAL-IBGZPJMESA-N 495.838 5.241 0 40 JKAB CCc1cccc2c(C(=O)CSc3nnc(-c4ccccc4)n3-c3ccc(OC)c(OC)c3)c[nH]c12 13109648 SVCZWUCVPXAYLF-UHFFFAOYSA-N 498.608 5.970 0 40 JKAB O=c1[nH]c(CSc2nnc(C3CC3)n2C2CC2)nc2scc(-c3ccccc3Cl)c12 13110004 SUSWXAGLQMEHOQ-UHFFFAOYSA-N 455.996 5.401 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3C)cc2)c1 13129453 QOJMJLZYNVEGDO-UHFFFAOYSA-N 464.587 5.523 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2Cl)c1 13497744 MRRSXLVRVLNGSI-SANMLTNESA-N 495.044 5.980 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)cc1 13498296 PUUBNGMEQQJNNS-SANMLTNESA-N 464.606 5.567 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O 13500997 JKKFWECEZBBCOK-MHZLTWQESA-N 498.675 5.833 0 40 JKAB CC12C(=O)C([C@@H](c3ccccc3)N[C@@H]1c1ccccc1)[C@H](c1ccccc1)N[C@@H]2c1ccccc1 13574032 CRZYYNZUSNTEQP-PPACPNATSA-N 458.605 6.350 0 40 JKAB Cc1[nH]c2ccccc2c1CCNC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 13732271 YWPNMYJBSXNOMZ-UHFFFAOYSA-N 465.597 5.354 0 40 JKAB Clc1ccc2c(c1)[C@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@H](c1ccc(Cl)c(Cl)c1)O2 13770656 PBUCFQKPLZNYCU-XXBNENTESA-N 473.743 6.618 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccc(F)cc2)cc1OC 13811440 QNQSDXXYXGBZTC-DQEYMECFSA-N 490.922 5.301 0 40 JKAB COc1ccc2nc(NC(=O)c3cc(Br)cc(Br)c3OC)sc2c1 14272431 WOVADMFGXMPBOY-UHFFFAOYSA-N 472.158 5.091 0 40 JKAB COc1c(C(=O)Nc2ccc(Br)cc2Cl)cc2ccccc2c1Br 14272982 WGLQJNWVWCFFOB-UHFFFAOYSA-N 469.560 6.279 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)c1 14277536 JBOIDVIFOGGVCM-UHFFFAOYSA-N 485.436 7.719 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc(Cl)cc1Cl 14291024 OYOISBWNQJFTIS-UHFFFAOYSA-N 478.763 5.455 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2ccc(OC)c(OC)c2)cc1 15441353 HHEQSMRRVLAINB-UHFFFAOYSA-N 479.533 5.074 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1Cl 15945828 XTGIRLJXHBWPAC-HALGXTDHSA-N 453.753 5.917 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1ccc(C)cc1 15947846 KDIVQULVXCNGMA-CMJOXMDJSA-N 462.571 5.838 0 40 JKAB CCCCCCN(C(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)c1nc2ccccc2s1 16045109 PNLGBWZJKQTMLS-RUZDIDTESA-N 485.653 6.771 0 40 JKAB CCCOc1c(Cl)cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc1OCC 16262344 PTXDXPIKEPIOID-FQEVSTJZSA-N 462.377 5.434 0 40 JKAB COc1ccc(/C=C2\SC(=O)N[C@@]23Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)cc1OC 16754546 XUOXAAPNHIKTKZ-PRAOWTOVSA-N 485.565 5.399 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2-c2ccccc2)cc1 16807882 IGZVCHJXQJBBSY-UHFFFAOYSA-N 495.402 5.436 0 40 JKAB FC(F)Oc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 17118261 BBDJSVZESPGDOR-RBBKRZOGSA-N 471.301 6.293 0 40 JKAB O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(F)cc1)c1ccccc1 17178137 PWTRTOMRQNLOSK-UHFFFAOYSA-N 471.506 5.428 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(Cl)c4)[C@H]3C2=O)cc1 17777984 BLEWUOTVXDZSIJ-SGNDLWITSA-N 462.933 5.180 0 40 JKAB Cc1ccc(C)c(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 20490605 GRXMXIBXJPAUGY-UHFFFAOYSA-N 463.386 5.592 0 40 JKAB Cc1ccc(-c2noc(CN(C(=O)[C@H]3CCCN(c4ccc(C)cc4)C3)C3CCCC3)n2)cc1 22255754 JFSZMCIVGCBMEE-QHCPKHFHSA-N 458.606 5.541 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(C)cc1 22277366 UMWIQENETFKIGO-UHFFFAOYSA-N 474.582 5.299 0 40 JKAB Cc1sc(-n2nc(-c3ccc(Cl)cc3)cc2-c2ccc(Cl)cc2)nc1-c1ccccc1 22569763 KTUSMDYIIOUSKB-UHFFFAOYSA-N 462.405 7.945 0 40 JKAB O=C(Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1)c1c(F)c(F)c(F)c(F)c1F 22709007 IGURBXZNXIZJMR-UHFFFAOYSA-N 473.184 6.749 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)nc(-n3nc(-c4ccc(C)cc4)c(C)c3-c3ccc(C)cc3)n2)cc1 22818882 HAIWOBXVJGDYJA-UHFFFAOYSA-N 498.552 7.916 0 40 JKAB Oc1c([C@@H](c2ccc(Cl)cc2Cl)N2CCc3ccccc3C2)sc2nc(-c3ccco3)nn12 22852549 HXTWVAYYBDDBFZ-HXUWFJFHSA-N 497.407 6.211 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1cccc(I)c1 26124304 IDFUBXNIPVHMKY-UHFFFAOYSA-N 488.716 5.239 0 40 JKAB Cc1ccccc1C(=O)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@H]1CCS(=O)(=O)C1 27664041 VPAXNWCDOQFXFC-IBGZPJMESA-N 477.504 5.103 0 40 JKAB Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)C(c1ccccc1)c1ccccc1 27921594 AQNUUMYMTRRYPV-UHFFFAOYSA-N 474.402 6.081 0 40 JKAB O=C(Nc1ccc(O)c(-c2nc3cnccc3o2)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 32093619 NBHSFWILSFHIDU-UHFFFAOYSA-N 466.280 6.415 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116750 ZCDFNPAZCAZISV-UHFFFAOYSA-N 489.325 6.134 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccccc1C 32616815 HCGCSECKQBLARV-DEOSSOPVSA-N 469.972 6.245 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 32910328 SJIZUBWZAVYHEZ-UHFFFAOYSA-N 453.930 5.161 0 40 JKAB COc1ccc(Cn2c(SCc3nc(-c4ccc(C)cc4)oc3C)nc3ccccc3c2=O)cc1 32984761 CRRHJDLGKRRXGQ-UHFFFAOYSA-N 483.593 6.018 0 40 JKAB Cc1cccc(OCC(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)c1 33782412 AMBDXRWQYPLDNW-DBYLQEBMSA-N 472.535 6.475 0 40 JKAB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 35646353 TUOSGPLRSISWHB-ZDLGFXPLSA-N 483.298 7.164 0 40 JKAB O=c1/c(=C/c2cc(Cl)cc(Cl)c2OCc2ccccc2)sc2nc3ccccc3n12 36245390 CPAIZMBZXOJLCX-JAIQZWGSSA-N 453.350 5.343 0 40 JKAB CCCCCCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)cc1 39427748 RVHBALQMERKWHH-RUZDIDTESA-N 459.594 5.782 0 40 JKAB Cc1ccc(OCCCn2cc(/C=C3\NC(=S)N(c4ccc(C)c(C)c4)C3=O)c3ccccc32)cc1 39556653 SIYLEFQDJUDRDZ-IMRQLAEWSA-N 495.648 6.298 0 40 JKAB Cc1nc2nc(N3c4ccccc4C[C@H]3C)[nH]c(=O)c2c(=S)n1-c1ccc(Cl)c(Cl)c1 40386938 APYQYXGFAXJFNU-LLVKDONJSA-N 470.385 5.536 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3nnc(C)s3)n2-c2cccc(Cl)c2)cc1 44087272 FATPYINNKHWCGL-UHFFFAOYSA-N 471.995 5.092 0 40 JKAB Fc1ccc(CSc2ncc(-c3ccc(Cl)c(Cl)c3)n2-c2ccc(OC(F)F)cc2)cc1 44088264 UMZKMIUXMIFVGH-UHFFFAOYSA-N 495.353 7.879 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421198 FFHAUUYEASUADS-SIKLNZKXSA-N 486.641 5.006 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NCc3ccc(-c4nc5ncccc5o4)cc3)o2)cc1Cl 57333689 XHULQFZKFKQHLU-ACCUITESSA-N 469.928 6.441 0 40 JKAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1cc(Cl)ccc1Cl 58166204 YRBKXHBESCHHNG-UHFFFAOYSA-N 453.369 5.713 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(=O)N3CCCCCC3)cc2)nc2ccccc21 58167932 XLCHJMUGNPOZOG-UHFFFAOYSA-N 451.596 5.195 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)C4CCCCC4)cc3s2)cc1Cl 59483491 WJDGPMGMNMHXQD-UHFFFAOYSA-N 474.051 6.508 0 40 JKAB CCOc1cc([C@@H]2C3=C(O)C[C@@H](c4ccc(OC)cc4)CC3=Nc3ccccc3N2C=O)ccc1O 100980346 CJNBUSXRHFPDAW-AFJIDDCJSA-N 484.552 5.979 0 40 JKAB CN(C(=O)CSC1=NC2=C(CCC/C2=C\c2ccccc2)[C@H](c2ccccc2)N1)c1ccccc1 102901859 ZTEUDNZMUKCIGW-CEIJNUMJSA-N 479.649 6.605 0 40 JKAB O=C1/C(=C/Nc2cc(Cl)cc(Cl)c2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 102996770 XWVXWUWUUHWDQD-RGVLZGJSSA-N 467.308 5.358 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N1Cc1c(F)cccc1Cl 106739822 IUCOTGBTXBIQRA-MSXFZWOLSA-N 494.950 6.858 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)[C@@H]2O 118916164 DAWZZEGVIPPTIP-UVAPAISMSA-N 462.552 6.263 0 40 JKAB CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118922098 AGJMWDANXUULDD-GHEAYRNXSA-N 471.682 5.035 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1Cl 214324711 PWDCMMDOJFFMQM-ZVHZXABRSA-N 497.975 6.693 0 40 JKAB CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc1OC 214344799 IVXBSSKCBVNDLN-LICLKQGHSA-N 466.328 5.232 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 222408758 IBLPJVOZZSJTLV-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 222654858 GRAOVDHVOZUTLQ-SANMLTNESA-N 497.466 5.948 0 40 JKAB C[C@@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 222910397 LIAZTLSQBKZLPJ-LJQANCHMSA-N 483.033 5.292 0 40 JKAB C[C@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222941930 RABBIDSWVVDANT-IBGZPJMESA-N 497.060 5.676 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 222974301 OSCBWSAINKLGGV-QGZVFWFLSA-N 481.489 5.949 0 40 JKAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C)cc2Br)o1 223029895 QBYMBWNSPVVNGV-NHCUHLMSSA-N 472.408 5.031 0 40 JKAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223077187 HUBQHTKPCKDPIE-MHZLTWQESA-N 458.602 5.012 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 223083403 PUYUULZHHGBZHC-QHCPKHFHSA-N 485.411 5.148 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1OC 223123757 VQQOSGNULATOCR-YMWOEAMWSA-N 496.563 5.282 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 223356965 FFHOGISTLGWXFR-JOCHJYFZSA-N 461.071 5.604 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223370855 RGRFHFSXZZHVRB-SFHVURJKSA-N 462.204 5.396 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1cccnc1 223476045 GFQLKRVCLYETEE-DHIUTWEWSA-N 481.408 6.216 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 223684747 GHIPTXYHHIKVBY-SANMLTNESA-N 497.466 5.929 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 223759363 ADRPVBKYXBNNOA-SFHVURJKSA-N 451.032 5.252 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1Cl 223922630 SQJKUBSQGVHDKM-CQSZACIVSA-N 473.853 5.433 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 224071205 SDEPSOUPSGOBLX-KRWDZBQOSA-N 485.477 5.906 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1C 224282509 GFYUDGWGFUTDQH-UIOOFZCWSA-N 474.029 7.097 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224559696 AEQSBOJTVMRCPX-UHFFFAOYSA-N 450.491 5.041 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224757051 RKLAMBUTZGHHMD-QFIPXVFZSA-N 464.650 5.538 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(Cl)c1 224762297 NJKFPYDGOJGCDQ-MRXNPFEDSA-N 477.830 5.121 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224783570 FZLHRZPNMRBBFN-FQEVSTJZSA-N 455.042 5.701 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224786328 FDJPRPCVSNICHN-MUUNZHRXSA-N 472.629 5.101 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(F)c1 224877301 HLXDEYIVCFHSFW-XZOQPEGZSA-N 464.953 5.548 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224929703 URQJYBLKBDBAFE-SANMLTNESA-N 466.666 5.505 0 40 JKAB COc1cccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224932518 URFAFXNOEIGDOL-LJQANCHMSA-N 489.081 5.448 0 40 JKAB COc1cccc(CN(C(=O)CCSc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224933050 YPRKFQVKBBRDLB-NRFANRHFSA-N 468.663 5.352 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224951142 VXGMONSQQXRIOZ-UHFFFAOYSA-N 453.723 6.677 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 224973119 ITUFBAGOOUISQR-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 225005940 BWBAAOOIKCTOEL-VWLOTQADSA-N 468.663 5.185 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225090217 QKIRQGWXQUMAPO-HHHXNRCGSA-N 478.677 5.928 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)c2C)cc1 225150888 RKWXCPCASIFTQE-UHFFFAOYSA-N 495.626 5.314 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225161090 UUJSRUMCZYWBQH-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 225354126 JKEAXBGUHRUXCL-VWLOTQADSA-N 487.109 6.121 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 225370671 QCYYXEDBEOULED-AREMUKBSSA-N 479.020 5.275 0 40 JKAB C[C@H](O)c1onc(-c2ccc(Cl)cc2)c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 225437313 SOKQQGQEXNPTEH-AWEZNQCLSA-N 479.886 5.030 0 40 JKAB biogenic,in-vitro CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC(=O)Nc3ccccc3)o2)cc1 225514717 IYMTZKUKJSOAKZ-SXOMAYOGSA-N 498.608 5.352 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCC(C)(C)OC)c(Cl)c3)CCOCC2)cc1 225586163 ZRCLNPWLDQSECF-UHFFFAOYSA-N 461.986 5.229 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 225586451 ZBXNWBRPZPUHJB-MGPUTAFESA-N 485.839 5.748 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 225693912 IHIZXWMZYNSBAF-VGOFRKELSA-N 465.421 5.403 0 40 JKAB C[C@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1)c1ccccc1 225961813 VMCGEMLIEVSIFS-NRFANRHFSA-N 486.689 5.467 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccc2ccccc12 226002432 LQOQWPKOIWJHKY-UHFFFAOYSA-N 479.001 5.001 0 40 JKAB Cc1nonc1COc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1cccc3ncccc13)C2 257223796 DYXXHEALXHYOLO-VXKWHMMOSA-N 468.557 5.131 0 40 JKAB CCCCOc1ccc(NC(=O)CN2CCC[C@H]2Cc2c(C(=O)O)sc3ccccc23)cc1 257272856 NEDKFVUBIDUTAE-IBGZPJMESA-N 466.603 5.424 0 40 JKAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2C[C@@H](C)C[C@H](C)C2)c(Cl)c1 260918094 LAPQQLNWXYRLIQ-QSCAOHDJSA-N 494.108 6.216 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccc(F)cc2)cc1 408546091 CDVARTKBDDJACX-UHFFFAOYSA-N 476.957 5.020 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1 408560453 ZPGAKCWACXCXII-UHFFFAOYSA-N 497.375 5.284 0 40 JKAB CCc1s/c(=N\C(=O)c2ccccc2I)n(CC)c1-c1ccc(Cl)cc1 408563691 WPNPLDTUWJOSGW-ATJXCDBQSA-N 496.801 5.798 0 40 JKAB CCc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(C)c(C)c3)cc3cc(Cl)ccc32)cc1 408583475 ZXFJNTHTFBBUDE-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)CCc3ccccc3)ccc2Cl)cc1 408625411 UVCDIXNRWWXZAV-SFHVURJKSA-N 456.995 5.200 0 40 JKAB CCc1nnc(S/C(=C\c2ccc(OCc3ccccc3F)c(Br)c2)C(=O)O)o1 408632181 OLCMCXOGUZVIBX-YVLHZVERSA-N 479.327 5.330 0 40 JKAB O=C(O)/C(=C/c1cn(Cc2ccccc2)c2ccccc12)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408632373 FCBQQJPRUZDJKU-UCQKPKSFSA-N 486.984 6.346 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C 408678585 SWPRVYQFLUGFGB-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 408693897 AVCMEVLDFHCABU-QFIPXVFZSA-N 458.967 5.245 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(-c3ccccc3C)n2)c1 408725467 PLEAUDRZWYBDET-UHFFFAOYSA-N 457.577 7.384 0 40 JKAB Cc1c(Br)ccc(NC(=O)[C@H]2CSCN2C(=O)OCc2ccccc2)c1Cl 408737783 OVJPXRAQRRNCGN-MRXNPFEDSA-N 469.788 5.061 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c1OCC(=O)Nc1ccc(F)cc1 408901482 FUCKFAUZNIMFAC-KGENOOAVSA-N 478.501 5.093 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCC(=O)Nc2cc(C)ccc2C)=N1 408988373 HSWKVYKATRGGKN-SANMLTNESA-N 484.625 5.588 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccccc2Cl)N[C@@H]1c1cccc(Br)c1 408993355 WGHTXGKNYJEPSI-LJQANCHMSA-N 479.827 5.873 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1 409027848 HXLMOGBFUCHTCG-UHFFFAOYSA-N 466.647 5.176 0 40 JKAB CCOc1cc(Br)c(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1OCC 409104596 JYKXVBJAKODWHB-AUWJEWJLSA-N 456.258 5.758 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)S(C)(=O)=O)cc1 409113655 FFOODBRBYKOFLL-UHFFFAOYSA-N 496.938 5.886 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(Cc4c(F)cccc4Cl)c4ccccc34)C2=O)cc1 409140062 CPMRCEJVVTVCTO-CFRMEGHHSA-N 476.960 7.031 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1 409168164 KZIYYFFINUEXFI-MOSHPQCFSA-N 456.589 5.262 0 40 JKAB O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)Nc1ccc(Br)cc1 409168451 MOFFBZABXZKDLK-UHFFFAOYSA-N 474.380 5.065 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)o1 409181925 GSROSTMLGZXCSX-UHFFFAOYSA-N 486.229 5.880 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O)c1ccccc1 409225619 NGJQLFRXDLRYFL-PKAZHMFMSA-N 479.557 6.338 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(CSCc2ccc(Cl)cc2Cl)n1CC 409358170 CZNKITXKBYNDTF-UHFFFAOYSA-N 495.501 6.331 0 40 JKAB Cc1ccc(COc2ccccc2/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 409384272 CFXMYFICHYQKOJ-QQXSKIMKSA-N 498.604 5.195 0 40 JKAB CC(=O)N1CCC(CC(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)CC1 643588765 KTQZHQCBAPZRBF-UHFFFAOYSA-N 489.704 6.025 0 40 JKAB CCCC[C@H](CC)COc1c(Br)ccc2c(OC[C@@H](CC)CCCC)c(C=O)ccc12 1776010842 CLGFLHXLRQQTEH-SFTDATJTSA-N 491.510 8.605 0 40 JKAB COc1ccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cccc5occc35)C4)CCOCC2)cc1 2037845403 CIQWNGIWYWHNLA-ZEQRLZLVSA-N 459.586 5.502 0 40 JKAB COc1ccccc1CN1CCCCCCCN(C(C)=O)c2ccc(Nc3ccccn3)cc2C1 2037931576 RVCXKTGEDSPWPD-UHFFFAOYSA-N 472.633 6.153 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2ccc(Cl)cc2C)cc1 628110 XDUIIMCRDDTZHX-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB CCOC(=O)COc1c(OC)cc(Cl)cc1[C@@H]1Nc2ccccc2C(=O)N1c1ccc(F)cc1 679679 LEZVUAJMLYVWAA-XMMPIXPASA-N 484.911 5.201 0 40 JKAB O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(Cc2ccncc2)cc1 866187 XIKHWQFFMHXHOK-UHFFFAOYSA-N 452.124 6.087 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C)cc3)nnc2-c2ccc(O)cc2)cc1 874369 RNSROVXDPWGAPT-QGZVFWFLSA-N 460.559 5.076 0 40 JKAB COc1ccc(-n2c(SCC(=O)N(c3ccccc3)c3ccccc3)nnc2-c2cccnc2)cc1 877861 FVGGFPUVTLVALZ-UHFFFAOYSA-N 493.592 5.795 0 40 JKAB COc1ccc(C(=O)N(CCc2ccccc2)c2nc(-c3cc(OC)ccc3OC)cs2)cc1 881052 RCRGSSCJRPSPID-UHFFFAOYSA-N 474.582 5.725 0 40 JKAB COc1ccc(NC(=S)N(CCc2ccccc2C)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 920010 FJVBYVBECNREAV-UHFFFAOYSA-N 471.626 5.595 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccccc3)oc3ccc(Br)cc3c2=O)cc1OC 1280532 QNABAQLIQWFWAN-UHFFFAOYSA-N 480.314 5.492 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)Nc3ccccc3OC)cc2c1 1327478 QXFIGCSTIDZDCP-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB CCOC(=O)Cc1csc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)n1 1339868 GMVUTEZGWDTSMC-UHFFFAOYSA-N 477.611 5.119 0 40 JKAB CC(C)(C)C(=O)N1CCc2cc(-c3csc(NC(=O)c4ccccc4Br)n3)ccc21 1366737 VGJBKGHXYHFZQG-UHFFFAOYSA-N 484.419 5.760 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)cc1 1376459 CLXXEAQWXLEOOH-UHFFFAOYSA-N 479.631 5.275 0 40 JKAB Cc1ccc(C(=O)[C@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@]32C(=O)c2ccccc2)cc1 1441220 HFOMDZFZZQCRJR-QGUKFAFCSA-N 475.338 5.532 0 40 JKAB Cc1cc(C)nc(SC2=C(Nc3ccc(C)c(Cl)c3)C(=O)N(CCc3ccccc3)C2=O)n1 1785644 OSTQXLDMNMMVDD-UHFFFAOYSA-N 479.005 5.083 0 40 JKAB COc1cccc(NC2=C(Sc3ccc(Cl)cc3)C(=O)N(CCc3ccccc3)C2=O)c1 1810717 BJMOBZJBOYXKJV-UHFFFAOYSA-N 464.974 5.376 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4)c3)nc2c1 1849221 ZQSSZBMRZGSVMM-HNNXBMFYSA-N 463.990 6.789 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl)c1ccccc1I 1951096 NPTIVTWEBNEYPG-UHFFFAOYSA-N 496.131 6.081 0 40 JKAB CCOc1cc([C@@H]2NN=C(c3ccccc3)S2)ccc1OCc1ccc(Cl)c(Cl)c1 2052490 BFJWMDOJSNARPQ-HSZRJFAPSA-N 459.398 6.668 0 40 JKAB CC(C)Oc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c3ccccc3n2)cc1 2108182 MRPMUJAKELISLQ-UHFFFAOYSA-N 485.609 5.981 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2ccccc2)cc1 2128704 VVPGJNXYNPZGII-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB CCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2ccc(C)cc2)cc1 2432966 OPNGJSZIBVJKTH-UHFFFAOYSA-N 488.613 5.593 0 40 JKAB C[C@@H]1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1 3132979 PXGSCOVPWZFJOL-CQSZACIVSA-N 493.312 6.594 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1 3228999 QXDLNRGWKUNWRR-UHFFFAOYSA-N 473.451 5.274 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccccc2c1=O 3249215 JHJKQEGVEVXSON-UHFFFAOYSA-N 470.381 5.732 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N(C)C3CCCCC3)nnc2-c2ccc(Cl)cc2)cc1 3284056 RTPGDHHYGAOLPQ-UHFFFAOYSA-N 455.027 5.779 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c2ccccc21 3297749 MNFKLPMJCATTHW-UHFFFAOYSA-N 469.537 5.364 0 40 JKAB COC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccccc2c1=O 3314772 PHFAHJWRHQCUJY-STQMWFEESA-N 466.390 5.030 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)c1C 3351607 YSXNIAKXNRNPEY-IBGZPJMESA-N 490.629 5.544 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1)C(N)=O 3415346 JIHGEXJBKMXTSN-OAHLLOKOSA-N 450.951 5.346 0 40 JKAB Cc1cccc2cc([C@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc12 4171894 MEYXORNUOZZYNQ-HXUWFJFHSA-N 451.935 5.330 0 40 JKAB aggregator Cc1ccc(NC(=O)CC(=O)N2N=C(N(c3ccccc3)c3ccccc3)C[C@H]2c2ccccc2)cc1 5580841 YUXMPAJDTCEKKF-NDEPHWFRSA-N 488.591 6.449 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1cc(C)c2ccccc2n1 6159227 LEKDYECWAOLHPD-UHFFFAOYSA-N 476.623 6.488 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccc(F)cc4)sc3n2)cc1 6246346 QWIGJPXZWRDMLB-UHFFFAOYSA-N 453.542 6.912 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)[C@H](c3ccco3)C2)cc1 6924913 GEGYOVNHUQFIQU-NRFANRHFSA-N 480.387 6.530 0 40 JKAB COc1ccc(C(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2OC)cc1 8432352 SUVILKJGGWPDOB-QFIPXVFZSA-N 465.347 5.458 0 40 JKAB CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CCCCC2 8432655 WNKYFIFLRISYQP-UHFFFAOYSA-N 470.418 6.298 0 40 JKAB COc1ccc(C2(CN(C)C(=O)C[C@@H](c3ccccc3)c3ccccc3O)CCCC2)cc1OC 8435002 QKRPTGPUMQKCDR-VWLOTQADSA-N 473.613 5.902 0 40 JKAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCc4csc(-c5ccccn5)n4)nnc23)c(C)c1 8705421 BCNASDHXIFFWQJ-UHFFFAOYSA-N 496.621 5.461 0 40 JKAB Clc1ccc(SCc2cc(Sc3ccc(Cl)cc3)nc(-c3cccnc3)n2)cc1 8733584 MXJVHXWVSGLOBG-UHFFFAOYSA-N 456.423 7.289 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1 8831514 GBVNLTWZNLKJQG-UHFFFAOYSA-N 472.566 5.622 0 40 JKAB Cc1cccn2cc(-c3cccc(NC(=O)c4cc5cc(Br)ccc5oc4=O)c3)nc12 8835097 IURHRUHGLMBRRZ-UHFFFAOYSA-N 474.314 5.431 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1 8835255 MLZCKGLRLLNIBS-XNTDXEJSSA-N 487.650 6.622 0 40 JKAB O=C(Nc1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1)c1cc2ccccc2o1 8835701 AUKGHXLERONMAP-UHFFFAOYSA-N 499.979 6.619 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)c1 8846219 QNMBJVRSAZADBK-HXUWFJFHSA-N 481.733 5.662 0 40 JKAB O=C(Nc1nc2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)cc2s1)c1ccco1 8902855 JGDVXGXSUXVGTH-UHFFFAOYSA-N 491.381 5.575 0 40 JKAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)n2)c1 8917491 ANLPCUZJQAHVMV-UHFFFAOYSA-N 498.926 5.445 0 40 JKAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1 9056459 QMBWXJIHMUSFND-UHFFFAOYSA-N 450.564 5.047 0 40 JKAB Clc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4c(c3)OCO4)=NN21 9159175 MMJAEQLOKPMUPY-CVDCTZTESA-N 483.749 6.074 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 9233306 QGHWGQSSBGRHQK-RGVLZGJSSA-N 487.364 6.237 0 40 JKAB COc1ccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccc(Cl)c(Cl)c2)cc1OC 9327673 MOVMHZWJNOUOGF-UHFFFAOYSA-N 470.308 6.036 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)n2)c1 9367444 HXRRBNJFZGWBKS-ROUUACIJSA-N 483.659 5.346 0 40 JKAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4ccc(OC)cc4)=NN3C(=O)c3cccs3)cc2c1 9374674 ISCMAABSDUGYJT-HSZRJFAPSA-N 492.000 6.349 0 40 JKAB Cc1ccc(Cl)c(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 9480292 LTTYGEUIMLCMLA-UHFFFAOYSA-N 481.423 7.318 0 40 JKAB Cc1ccccc1OCC(=O)Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c12 9553336 QVJSILVZMVGIDP-UHFFFAOYSA-N 483.618 6.835 0 40 JKAB O=C(c1cccs1)N1CCCc2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21 9569388 IGBLLZXYTIYDLK-UHFFFAOYSA-N 452.601 5.021 0 40 JKAB COC(=O)c1c(SCc2cccc(C)c2)nc2ccccc2c1OCc1ccccc1Cl 9640238 ZFFDFZHMAHINJB-UHFFFAOYSA-N 463.986 6.855 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C(=O)NC3CC3)c3ccccc3)n2-c2ccccc2F)cc1 9644633 XAWYRKGSLNAJLH-HSZRJFAPSA-N 474.561 5.194 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccnn3C3CCCC3)n2C2CCCCC2)cc1 9672066 GNJPEQPKEWRTIU-UHFFFAOYSA-N 480.638 5.501 0 40 JKAB COc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(Cl)cc2Cl)c(OC)c1 9833579 NSAHZGVJQBKJDA-UHFFFAOYSA-N 479.747 6.169 0 40 JKAB CCN(Cc1cccc(F)c1)C(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9834268 CWUSJNKNXDPTEL-IBGZPJMESA-N 499.631 5.233 0 40 JKAB Brc1cccc(-c2nnn3c2nc(NCCc2c[nH]c4ccccc24)c2ccccc23)c1 9858854 PTJGMAAFUUQXCG-UHFFFAOYSA-N 483.373 5.843 0 40 JKAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)N[C@H]1CCCc2ccccc21 9881632 KGJJDAPPUFYYTA-CYFREDJKSA-N 493.652 5.067 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1)c1cccc2ccccc12 9925265 ZWFWAYWMRWXSSC-UHFFFAOYSA-N 495.608 5.636 0 40 JKAB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2nc(-c3ccc(Br)s3)cs2)cc1 10218503 SPFTYDOEKRKFPK-UHFFFAOYSA-N 485.450 5.135 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 10449814 PWMHBWVHAWKNCN-JOCHJYFZSA-N 482.605 5.674 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccccc1OC 11667357 SHDTUEVLHGRKIR-HSZRJFAPSA-N 485.971 5.945 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C\Nc3cccc(C(F)(F)F)c3)c3ccccc3C2=O)cc1 12311965 BKXXJXMEHOVKMT-JCMHNJIXSA-N 452.432 5.744 0 40 JKAB CCOC(=O)N1[C@@H](C(Cl)(Cl)Cl)N(C)C2=S1N(c1ccccc1)C(c1ccccc1)=N2 12438449 VIQTUJJTOTYTLM-ZRYJOUNDSA-N 485.824 5.240 0 40 JKAB CCOc1ccc2c(c1)C(c1ccc(OCC)c(OCC)c1)=NNC(c1ccc(OC)cc1)=N2 12485880 WTFIWAJLAYLAHS-UHFFFAOYSA-N 459.546 5.325 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)COC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)n(-c3ccccc3)n2)cc1C 12541019 FFTDVMPPOXIRSV-YTFSRNRJSA-N 471.601 5.773 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1)N1CCCCCC1 12546514 YJLYEYQCIZUFSA-UHFFFAOYSA-N 481.665 6.760 0 40 JKAB CCCCCCOc1ccc(/C=C2\CCn3c2nc2scc(-c4ccccc4)c2c3=O)cc1 12550351 MFIXEMOAWFPLHI-RELWKKBWSA-N 456.611 7.028 0 40 JKAB FC(F)(F)c1ccccc1-n1c(SC[C@@H]2CCCCO2)nnc1-c1cccc(Cl)c1 12565425 WPXWAXRYLLEOMB-INIZCTEOSA-N 453.917 6.268 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)nnc1-c1cccnc1 12609327 SSGOJADNDTYZIG-LJQANCHMSA-N 485.613 5.596 0 40 JKAB CCc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c2c3c(sc2n1)C[C@@H](C(C)(C)C)CC3 12638494 MDIMPHFIUWSMSS-SFHVURJKSA-N 493.746 5.924 0 40 JKAB c1ccc(Cn2c(CSc3nc4ccccc4s3)nnc2SCCN2CCCCC2)cc1 12681970 BOPVMUUHZGCFBI-UHFFFAOYSA-N 481.716 5.806 0 40 JKAB O=C(CCn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)Nc1ccccc1F 12738790 DHFANKRCGBXEIF-UHFFFAOYSA-N 472.339 5.055 0 40 JKAB Cc1sc2ncn(CC(=O)N[C@H](c3ccccc3)c3cccs3)c(=O)c2c1-c1ccccc1 12759076 AFNSIPPYXHANAU-XMMPIXPASA-N 471.607 5.401 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1c(C)cc(C)cc1C)CC2 12770099 UHTXULIRHOXOBF-AREMUKBSSA-N 450.604 5.277 0 40 JKAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)C(=O)Nc1ccccc1F 12817855 FVQANMAWULGOQP-HNNXBMFYSA-N 486.956 5.410 0 40 JKAB O=C(Nc1nc2ccc(F)cc2s1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13037838 NNWUYHVOXDXMBY-UHFFFAOYSA-N 458.868 5.358 0 40 JKAB Cc1ccccc1N1CCN(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)CC1 13057453 XOWXZSNVNXVYMU-UHFFFAOYSA-N 452.023 5.560 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 13102544 YRJBJXUDWWNWNR-QFIPXVFZSA-N 477.611 5.145 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499452 AXTXJXQXZOSWOA-DEOSSOPVSA-N 476.625 5.413 0 40 JKAB Cc1cccc2cc(CN(CCc3ccccc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 13500274 VJEVKQIVAXSKOD-VWLOTQADSA-N 472.637 5.020 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)Nc4cc(Cl)ccc4C)ccc32)cc1 13583700 PFOWWGFEIRDSMW-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4cccc(C)c4C)cc3c2)S(C)(=O)=O)cc1 13584152 HJGFNUGPDHTUAZ-UHFFFAOYSA-N 478.639 6.045 0 40 JKAB COc1c(Br)cc(Br)cc1-c1nc2sc3c(c2c(=O)[nH]1)CCCC3 13945465 DCEXMKBRLUSDDK-UHFFFAOYSA-N 470.186 5.064 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(-c2nc3ccc(C)cc3o2)ccc1Cl 14277894 JXZQTDZHWFOCKG-BJMVGYQFSA-N 497.776 6.880 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3)cc2)cc1 14400652 QVWPNYMKSJJMPX-UHFFFAOYSA-N 488.993 5.337 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)Cc2cccc3ccccc23)c1 14405002 NOHDMUMPZDUCCB-UHFFFAOYSA-N 474.564 6.076 0 40 JKAB COc1cc(Br)c([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc1OC 15016877 SJLWXBNCOIYVLD-JTSKRJEESA-N 471.376 5.770 0 40 JKAB CCOC(=O)C1CCN([C@H](c2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 15441015 XXZZIKOYNHEZFJ-RUZDIDTESA-N 476.642 5.982 0 40 JKAB CCOc1ccc(CCn2c(C)c(C)c3c2ncn2nc(-c4ccc(C)cc4)nc32)cc1OCC 15842379 SGZUPSYABYYPFU-UHFFFAOYSA-N 469.589 5.711 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccc(C)cc2)cc1 16789399 HIJBMVJNDJVJTP-UHFFFAOYSA-N 472.614 5.811 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846231 ZOUJUEWWVJXQLF-UHFFFAOYSA-N 477.611 5.387 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)N(CCc1c[nH]c2ccc(F)cc12)Cc1ccc(Cl)cc1 16957294 HTZKSYRATOFGMX-UHFFFAOYSA-N 477.388 6.047 0 40 JKAB O=C(COc1ccccc1)Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1 20894810 CGWXIHCZVVGEGT-UHFFFAOYSA-N 489.622 5.385 0 40 JKAB O=C(c1ccc(F)cc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 21796446 NETBVEYVISHIQK-UHFFFAOYSA-N 495.533 5.328 0 40 JKAB CCOc1cc(CNn2c(CC)n[nH]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22110480 JNLXBLHSWZTMDH-UHFFFAOYSA-N 487.840 6.185 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)o3)cs2)cc1OC 22250996 VCODDEIMXWNYMQ-UHFFFAOYSA-N 467.616 6.467 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccc(Cl)cc2C)cc1 22277485 GRNKQXHYUOQYNI-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4=O)cc3)ccc2Cl)cc1C 22530249 JEHHIPIYCOCODS-UHFFFAOYSA-N 498.004 5.137 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22930243 HEAKYRQUQBBXEL-UHFFFAOYSA-N 469.673 6.279 0 40 JKAB CCc1ccc(OCc2nnc(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)n2CC(C)C)cc1 23957243 YYJNSLDRQUOXOX-UHFFFAOYSA-N 483.663 5.283 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2Cc2ccccc2)cc1 24987404 ZMMGWHIUMTWKEA-MRXNPFEDSA-N 477.615 5.133 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 26118917 ZKBASFHPAMLXGW-UHFFFAOYSA-N 460.665 5.206 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C(=O)N1CCCCCC1 26119703 SVYREOXAWSRRPO-UHFFFAOYSA-N 496.654 6.018 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1c(N)n(C(=O)c2ccc(Cl)cc2)c2ccccc12 28535407 XMFBTIHUXGSQJY-UHFFFAOYSA-N 454.313 5.480 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 30757626 FVQOCJRXBUPTAP-UHFFFAOYSA-N 483.746 5.295 0 40 JKAB COc1ccc(-c2nc3c(s2)CN([C@H](C(=O)O)c2c[nH]c4cc(Cl)ccc24)CC3)cc1OC 31815397 AQAXVEFDBPQQTI-QFIPXVFZSA-N 483.977 5.146 0 40 JKAB O=C(COc1ccc(Br)cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1 32204015 JIFAVHZGLDQNSP-UHFFFAOYSA-N 473.710 5.634 0 40 JKAB CCCc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(Cl)cc23)cc1 32926528 RCJAZEZZDWJFPK-UHFFFAOYSA-N 456.995 5.300 0 40 JKAB COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc12 33129280 KOJCOPWOFSHVRO-UHFFFAOYSA-N 497.885 6.029 0 40 JKAB Cc1ccccc1-c1nc2cc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)ccc2o1 33534479 WMQOCDXDSMQTIZ-UHFFFAOYSA-N 453.350 7.577 0 40 JKAB O=C(NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12)c1cccc(F)c1 33591876 ALYAKKLSYNWNES-UHFFFAOYSA-N 469.379 6.259 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 35269850 NACBOYONTZEORJ-UHFFFAOYSA-N 489.984 5.881 0 40 JKAB COc1cc(-c2nc3cccc(C)n3c2Nc2ccc(Br)cc2)cc(OC)c1O 35616030 NURBSVGGTLONSP-UHFFFAOYSA-N 454.324 5.539 0 40 JKAB COCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]([C@H]3CC[C@@H]1C3)[C@H](c1ccccc1)N2 36008080 CLBXEIKJMFXLKR-UYHFVNDUSA-N 495.623 5.612 0 40 JKAB CN1C[C@H](c2ccc(Cl)cc2Cl)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 36382166 IDNZTPLNXDWVMR-PBXQCXKZSA-N 479.363 5.132 0 40 JKAB CCc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(F)c(F)c3)n2)cc1 38651880 MNYOCFXWLQVHLO-UHFFFAOYSA-N 461.515 5.131 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 39760864 RAEMUXDYLPMRRI-UHFFFAOYSA-N 499.379 6.025 0 40 JKAB CCCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2OC)C1 44803909 CBBXATWODXYDHQ-MRXNPFEDSA-N 499.409 5.045 0 40 JKAB O=C(NCc1ccccc1)c1ccc(Oc2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 58159000 UZRXDSWDZYRZSB-UHFFFAOYSA-N 457.533 6.533 0 40 JKAB Cc1c(NC(=O)CCCOc2ccccc2Br)cccc1C(=O)Nc1ccccc1 58159159 KHOBNENFZRSGCH-UHFFFAOYSA-N 467.363 5.808 0 40 JKAB CC(C)CCOc1ccc(CN(CC(C)(C)N(C)C)C(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1 72272109 DLSVTTDUDAUZRG-UHFFFAOYSA-N 487.729 5.065 0 40 JKAB CNC(=S)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1cccc(C)c1 95116097 JWTLNKPPQQACMU-HSZRJFAPSA-N 452.583 5.159 0 40 JKAB O=C1[C@H]2[C@@H]3C=C[C@H](C3=C(c3ccc(F)cc3)c3ccc(F)cc3)[C@H]2C(=O)N1c1c(F)cccc1F 101003552 ZZYUIKPCFCGYGT-UEUXDIAVSA-N 475.441 5.667 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@@H]2C(=O)N1c1ccc(Br)cc1 102732025 DXAKBAZQJKEEPE-ACRUOGEOSA-N 483.749 5.154 0 40 JKAB COc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4ccc(Cl)cc4)[C@@]2(C)Oc2ccccc23)cc1 104785689 IJMXVEQLCBFMPO-SLSDLSHTSA-N 479.989 5.148 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccccc1CC)S(=O)(=O)c1ccc(SC)cc1 107698896 XRSGZSZGXZLNCJ-UHFFFAOYSA-N 484.643 5.204 0 40 JKAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)C1=O 108159752 YJOLTKQQIKLSTF-HXJASHHUSA-N 474.966 5.201 0 40 JKAB C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc[nH]1 108823450 LGUVWFPADBSLJV-OWSLCNJRSA-N 454.571 5.297 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 108877564 FOUZHOVKULBYCM-QXPQREGVSA-N 481.065 5.680 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(S[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 113562080 VOGUFOASISIQAH-HXUWFJFHSA-N 451.935 5.408 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118935358 VHRIXMXSBYDCAY-DWUFNQPKSA-N 484.809 9.376 0 40 JKAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 138888837 JZJCBGOAGXQASZ-YJPXFSGGSA-N 479.882 5.386 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 222741325 AIHMUXCXPLQTLO-JOCHJYFZSA-N 481.489 5.949 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 222902397 BJMXMULCYCTQEX-QFIPXVFZSA-N 481.489 5.601 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1C(=O)N1CCC(C)CC1 222963029 XZSWOMINTMLADF-IBGZPJMESA-N 486.703 5.199 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223362123 HTTMNBFULIUANY-RUZDIDTESA-N 483.439 6.069 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1cccnc1 223474962 UKFZPDRBOUGFQS-PKTZIBPZSA-N 491.414 5.672 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 223604259 JMXDIXYWXDNPBJ-QFIPXVFZSA-N 481.489 5.950 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 223749057 OVILIAGQWPSKNH-JOCHJYFZSA-N 481.489 5.950 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 224198894 MILNNZLQIBVGJY-MHZLTWQESA-N 477.048 5.666 0 40 JKAB COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1COc1ccc(-c2ccccc2)cc1 224219960 KFFRNAJMENMNRK-UHFFFAOYSA-N 451.522 6.396 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)cc1 224222183 PCPXOYKQSIQONC-JWQCQUIFSA-N 469.566 5.614 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224242599 JRAQLUPSKKFAOZ-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 224327806 KJZKFXUBIYZQRI-DEOSSOPVSA-N 489.081 5.448 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 224331432 TUEYQQMKVWOTSY-VWLOTQADSA-N 499.051 5.738 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224342425 IGAQOLMLWOQDSY-MHZLTWQESA-N 491.075 6.136 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccccc1Cl 224475487 GHKLZFPNHISFAF-UHFFFAOYSA-N 464.776 6.555 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccccc1Cl 224484002 RBNALPLKBAKNSH-UHFFFAOYSA-N 471.984 6.837 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)c1 224540308 OPZDWNZKEKUFFG-BJKOFHAPSA-N 494.542 6.077 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)c1 224543584 VKKXAXCTHHDJAJ-GOTSBHOMSA-N 461.978 5.106 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1CSc1ccc(C)cc1 224668214 LREZYHSBIDSDIO-UHFFFAOYSA-N 495.597 5.742 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 224787216 RPSGAIFLDUOPTO-QGZVFWFLSA-N 463.405 5.238 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224832690 NMZLJVHVYYXEQF-SSEXGKCCSA-N 498.667 5.690 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224858627 UPTGZSUKEHYGRO-SSEXGKCCSA-N 498.667 5.690 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224932179 VBIOETQCVSJQMV-NRFANRHFSA-N 468.663 5.103 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1cc(Br)ccc1Cl 225068848 MFQPAYPCFMRZKA-UHFFFAOYSA-N 453.616 6.073 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 225302015 MGKRRBUACSMZCW-XMMPIXPASA-N 489.081 5.697 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 225332260 IPJDJKPZYSVCDE-NRFANRHFSA-N 485.452 5.699 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225355794 UHSKPMINUAPGHD-QHCPKHFHSA-N 479.448 5.829 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 225519018 VPULOGHSLIJOBS-DHLKQENFSA-N 482.665 5.447 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(Cl)cccc1Cl 225571500 LOQARFUWZPZUAM-XMMPIXPASA-N 469.412 5.230 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccccc4)cc3)s2)cc1 225591117 LXJMJDUDUSZDQI-RUZDIDTESA-N 486.622 5.540 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225635846 PNRVEOWBWLAZAA-XMMPIXPASA-N 499.438 5.375 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225729830 SWLFWVRDGOXFHF-NDEPHWFRSA-N 488.697 5.890 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 225739375 HUBMJFLDXPQQFL-MBSDFSHPSA-N 479.448 5.875 0 40 JKAB COc1cc(C(F)(F)F)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225986649 NNDWHFPZGGJZHK-UHFFFAOYSA-N 458.937 5.346 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCCC4)cc(N4CCCC4)n3)CCCCC2)cc1 225989660 DYXFCBSWVJZLHZ-UHFFFAOYSA-N 496.700 5.395 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 245380298 VVWYNQNQPZKURA-QKENHZOPSA-N 477.560 5.411 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccc(OC(F)F)cc3)N[C@H]2c2ccc(Cl)cc2)n1 257213920 CJSBXDPFGAHHBQ-HJNYFJLDSA-N 488.966 5.718 0 40 JKAB CC[C@@]1(Cc2ccccc2)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3C[C@@H]21 257282577 OUIUHEZXKVMCOD-BEKGPPJSSA-N 479.617 5.879 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 408551370 HMEZTHARMJMUJI-LLVKDONJSA-N 457.766 5.106 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(Cl)cc2CNc2ccc(Cl)cc2Cl)cc1Cl 408603980 CLIKSDFZHSXVGW-UHFFFAOYSA-N 484.210 7.238 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1cccc2ccccc12 408613026 WKMPPAMKFJXIOB-UHFFFAOYSA-N 486.826 8.390 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2Cl)cc1 408616784 CAISKSVXZRPKRR-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc2Cl)c1C 408620089 MVNQLWCRULRCCO-UHFFFAOYSA-N 473.038 5.456 0 40 JKAB C[C@@H](NC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1ccccc1 408672790 WWAVABKDOZGXQV-QGZVFWFLSA-N 489.369 5.699 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1cc(Cl)ccc1Cl 408674687 BGCPBFSXZHQHAO-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(F)cc2)cc1 408699185 RYXZUEIMHWCBIA-UHFFFAOYSA-N 452.489 5.878 0 40 JKAB CCCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc1 408700315 DARXYEPUGSBKQJ-QFIPXVFZSA-N 472.651 5.201 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2C3c4ccccc4C(CC)(c4ccccc43)[C@@H]2C1=O 408919112 STGZWALOSDJPQM-OVSCLSOGSA-N 465.549 5.249 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc3ccccc23)N[C@@H]1c1cccc(Br)c1 408993747 XIULRAHCPHGWBC-HSZRJFAPSA-N 495.442 6.373 0 40 JKAB Cc1ccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1Cl 409009289 CWHDIBYWYRZQAN-JAIQZWGSSA-N 460.748 5.839 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)c(Br)cc1OCc1ccccc1 409014108 OXPBQEYYKOWJLA-VRCTWVPOSA-N 490.419 6.262 0 40 JKAB CCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1 409087617 JEOMVJZKWGQLGM-UHFFFAOYSA-N 454.905 5.758 0 40 JKAB Cc1ccc(NCc2cc(Cl)cc(Cl)c2OCc2cccc3ccccc23)cc1Cl 409109577 HOLMEAIEOMEUSL-UHFFFAOYSA-N 456.800 8.300 0 40 JKAB CCCc1sc2nc(SCC(=O)c3ccccc3)n(-c3ccc(F)cc3)c(=O)c2c1C 409122417 YGOLAMYJPVRUHE-UHFFFAOYSA-N 452.576 5.822 0 40 JKAB O=C1S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C(=O)N1Cc1ccc(F)cc1Cl 409152684 KZUFCVTVQHZTOU-REZTVBANSA-N 494.306 6.090 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCCOc2ccccc2)C1=O 409157464 MTOZEMIUGCGTTJ-JJIBRWJFSA-N 488.565 5.128 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc23)C1=O 409174422 STNPDZIKWKFJCU-DEDYPNTBSA-N 451.320 5.094 0 40 JKAB O=C(c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)N1CCC(Cc2ccccc2)CC1 409179620 MTBNGPBFJJHHKM-SSEXGKCCSA-N 484.665 5.598 0 40 JKAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3cccc4ccccc34)cc2)N2NC=NC2=N1 409179820 NSWAZFLPNTUPJR-SANMLTNESA-N 468.557 5.295 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1 409251386 PVRFAZPIJYUOAW-UDWIEESQSA-N 468.918 5.284 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccccc1 409322195 JFIILXHDPQHHOQ-UHFFFAOYSA-N 487.021 5.614 0 40 JKAB CCc1cc(-c2ccccc2OC(C)C)ccc1C(=O)N(CC(=O)O)Cc1cccc(Cl)c1 585266925 CFOACJUVZPHGND-UHFFFAOYSA-N 465.977 6.084 0 40 JKAB CC(C)(C)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NCc1ccccc1 642771825 HKQFYPRYZQZAHT-QGZVFWFLSA-N 491.501 5.742 0 40 JKAB O=C(O)C[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(Br)cc21 642884470 JHRJSCDHSRFHKR-HNNXBMFYSA-N 478.342 5.777 0 40 JKAB CC(=O)N1CCCCCCCN(Cc2cccc(Cl)c2)Cc2cc(Nc3ccccn3)ccc21 643576599 VIKJOPBOBJRLDA-UHFFFAOYSA-N 477.052 6.798 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Br)c4)nc3c2)cc1 659020 SFEKCGCDOGBWNC-UHFFFAOYSA-N 467.319 5.917 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2 727347 BKLWXWIHVBSGMS-UHFFFAOYSA-N 498.626 5.165 0 40 JKAB Cc1cccc(NC(=S)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 891434 HTIDBADIEPUVOZ-UHFFFAOYSA-N 477.611 5.068 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccccc2)cc1 899561 JTPIRUNXXDJYAA-UHFFFAOYSA-N 462.550 5.084 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(Cc1cccs1)C(=O)[C@H]1COc2ccccc2O1 931023 YYHBYYWLKURTEM-ISKFKSNPSA-N 496.654 5.168 0 40 JKAB Cc1nn(C(=O)COc2ccccc2Br)c(C)c1Sc1ccc(Cl)cc1 944599 LSTZBFFGQLOECU-UHFFFAOYSA-N 451.773 5.786 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)cc1OC 976602 HOOBDBNOCWVMTC-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CNc3ccc(OC)cc3)cc12 1106030 WATCFZSUGSRBBC-HSZRJFAPSA-N 488.584 5.284 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)C[C@H](C)CC4 1339635 ZQLGDJYJPRGZKX-CYBMUJFWSA-N 463.632 5.380 0 40 JKAB COc1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@@H](C)CC5)c1 1339638 DIRKVSGZKJHGOW-ZDUSSCGKSA-N 479.631 5.081 0 40 JKAB COc1ccc(-n2ncc3c(SCC(=O)N(Cc4ccccc4)c4ccccc4)ncnc32)cc1 1346630 ZELAOBKSFQLVTO-UHFFFAOYSA-N 481.581 5.150 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3)c(=O)[nH]c2c1 1371339 PFIUXXJTDLMNKT-UHFFFAOYSA-N 455.514 5.108 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(Cl)ccc3Cl)c2C(=O)OC)C1 2084929 VKOZZYYNDDFYRQ-GFCCVEGCSA-N 454.419 6.635 0 40 JKAB Cc1ccc(-n2nc3c(=O)n(CCN4CCCC4)nc(-c4ccccc4)c3c2-c2ccccc2)cc1 2181164 QAUDMPBLBYVOQD-UHFFFAOYSA-N 475.596 5.320 0 40 JKAB Cc1oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2c(=O)c1-c1ccc(Br)cc1 2203012 WJZJKWROHHBAKR-UHFFFAOYSA-N 469.718 6.404 0 40 JKAB biogenic COc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)cc1Cl 2214829 PGEIVFMHOQFVOB-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB COc1ccc(NC(=O)c2c(-c3ccc(F)cc3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)cc1 2226600 FPQKUNPASNWQKS-UHFFFAOYSA-N 493.582 7.120 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N(C)Cc2ccccc2)sc2c1CCCC2 2310164 QDCZCCOABJYXIQ-UHFFFAOYSA-N 472.614 6.127 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 2327959 SQVFLDHOWKEJKX-HHHXNRCGSA-N 454.957 6.999 0 40 JKAB CCCSc1nc(SCC(=O)Nc2ccccc2)c2c3c(sc2n1)CO[C@](C)(CC)C3 2384956 PSVGVPHOKJNBJS-HSZRJFAPSA-N 473.689 6.166 0 40 JKAB CCCCCn1c(SCc2csc(-c3ccccc3)n2)nc2sc3c(c2c1=O)CCC3 2654201 BYWJVGYFXISHEM-UHFFFAOYSA-N 467.685 6.553 0 40 JKAB O=c1c2ccccc2nc(CSc2cc(Cl)ccc2Cl)n1-c1cccc(C(F)(F)F)c1 3050365 BHPFTMMKTTXQIL-UHFFFAOYSA-N 481.326 7.004 0 40 JKAB O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3244042 VLANXGGYPIXIBO-UHFFFAOYSA-N 478.957 5.295 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(Nc3ccc(C(C)C)cc3)s2)c2ccccc2)c1 3283628 NGPXQCDKBKMYGN-XMMPIXPASA-N 488.682 7.494 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)CC)sc2c1CCCC2 3318948 QJAUTDCSQDIKMC-OAHLLOKOSA-N 499.658 5.215 0 40 JKAB O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)Nc1ccc(Cl)cc1C(F)(F)F 3328926 GUJNTEJCWJLSJD-UHFFFAOYSA-N 461.050 6.115 0 40 JKAB O=C(Oc1ccccc1C(=O)N1CCCCC1)c1cc(-c2ccccc2)nn1-c1ccccc1 3350853 ZMDPVMFUGFMBTA-UHFFFAOYSA-N 451.526 5.385 0 40 JKAB CCCOc1c(Br)cc(C(=O)OCc2csc(Nc3ccc(C)cc3)n2)cc1OC 3377691 HWMVGILMEJOABR-UHFFFAOYSA-N 491.407 6.112 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c1 3406961 YNCAEFIEHSGOAI-UHFFFAOYSA-N 472.998 5.462 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc(C(=O)c2ccccc2)cc1 4427910 YJMWJSWAPTZQLZ-UHFFFAOYSA-N 488.568 6.524 0 40 JKAB CCOC(=O)CN(C(=O)CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12)c1ccccc1 6546412 CQFVHENZMJNWSF-UHFFFAOYSA-N 493.535 5.263 0 40 JKAB O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1 8399105 DCXQKOZJGJDLKU-UHFFFAOYSA-N 496.475 5.380 0 40 JKAB Cc1ccc2c(nc3s/c(=C\c4cc(Cl)ccc4OCc4ccccc4Cl)c(=O)n32)c1C 8426122 CJZMCDIHXTUTFD-UUYOSTAYSA-N 481.404 5.960 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2ccc(C(F)(F)F)cc2)n1-c1cccc(C(F)(F)F)c1 8434909 SPQUAWUJLCEKCB-JLHYYAGUSA-N 460.377 6.594 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2[C@H](Oc3ccccc3)C(=O)N2c2ccccc2)cc1 8439668 GVRHUEMPEFJHOH-SVBPBHIXSA-N 484.577 5.011 0 40 JKAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)NCCCCCCCCCCCCN[C@@H]1CCCC[C@@H]1C(=O)O 8660395 KKFVLVJTNDFPHI-NEWJYFPISA-N 480.690 5.128 0 40 JKAB O=S(=O)(Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccc2ccccc2c1 8782046 JZTRHJBURBZROB-UHFFFAOYSA-N 477.891 6.266 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1cc2ccccc2o1 8831452 IFUZMYRMEPIVQW-UHFFFAOYSA-N 455.495 5.558 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)c(F)c1F 8831878 YQZDOSKZXFLCOY-UHFFFAOYSA-N 450.775 5.966 0 40 JKAB COc1cc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1NC(=O)C(C)C 8835615 ZGVIICBEBGSTEV-UHFFFAOYSA-N 496.441 5.938 0 40 JKAB Cc1cc2oc3c(c2cc1NS(=O)(=O)c1ccc(Br)cc1)C[C@H](C(C)(C)C)CC3 8870296 ZTYYBLVPFLNNTD-OAHLLOKOSA-N 476.436 6.456 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccc(-c2ccc(Cl)cc2Cl)o1 8893879 CFUUDHAHJBXELF-UHFFFAOYSA-N 482.801 6.643 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nc3ccccc3s2)c1C 8898821 IVKVYNXKSOFLTL-JLHYYAGUSA-N 479.399 6.695 0 40 JKAB COc1c(C(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc2ccccc2c1Br 8903680 OQRLADGBWDFPKL-UHFFFAOYSA-N 499.386 6.038 0 40 JKAB COc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)C1c2ccccc2Oc2ccccc21 8917756 AZCJHHSJTCPTHG-TVHSXNCYSA-N 469.581 5.828 0 40 JKAB biogenic O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccc(OCc2ccccc2)c1 8920581 NVWODJFCRDWKKO-UHFFFAOYSA-N 454.917 5.905 0 40 JKAB C[C@H](OC(=O)c1ccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@@H]3C2=O)cc1)C(=O)c1ccccc1 8923863 PBFCRSFCJUQJSF-DOSFMOCYSA-N 481.548 5.188 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccc(F)cc4)CC3)cc2)c(C)c1 9063612 UPMSARSXMLLFCJ-UHFFFAOYSA-N 495.620 5.094 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)cc1 9142421 KETMDUDVTXPDKI-UHFFFAOYSA-N 470.381 6.491 0 40 JKAB CCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(C)cc3C)c3ccc(Br)cc32)cc1 9144587 HKHOJDYRIVECPA-HHHXNRCGSA-N 492.413 5.636 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)cc1OC 9158139 JBZHSSLFMBRQES-SANMLTNESA-N 469.537 5.215 0 40 JKAB Cc1ccccc1/C=C/c1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 9216324 BGBPAPDAZVDVCM-SDNWHVSQSA-N 478.333 5.528 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)o2)cc1 9233371 KHNJVAZSIAFELR-YBFXNURJSA-N 476.406 7.283 0 40 JKAB CC[C@H]1Oc2c(Br)cc(Br)cc2[C@@H]2CC(c3ccc(OC)cc3)=NN21 9292359 SCFFQLFHVIHBEZ-ZWKOTPCHSA-N 466.173 5.500 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2cccc(C)c2)cc1 9309359 NTQIYFABBNNWNS-UHFFFAOYSA-N 472.614 5.907 0 40 JKAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1 9367997 QBJQLQFGTLUIMR-UHFFFAOYSA-N 455.535 6.075 0 40 JKAB COc1ccc(-c2c(C)noc2-c2ccc(OCc3cccc(Cl)c3)cc2O)cc1OC 9409566 VLCZGAGNPBMBLL-UHFFFAOYSA-N 451.906 6.272 0 40 JKAB biogenic Cc1ccc(NC(=O)c2sc3nc(C(F)(F)F)c(C(=O)c4cccs4)cc3c2N)cc1 9419201 HFKQESUWXSBBPD-UHFFFAOYSA-N 461.490 5.751 0 40 JKAB Cc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@H]3c2ccco2)c1 9463059 JVYDUBSBKNCNCT-AREMUKBSSA-N 485.551 6.272 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nnc1-c1cccc(Cl)c1 9671003 ZOEZSNKBTSHZCS-UHFFFAOYSA-N 456.015 5.340 0 40 JKAB COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 9731132 BSFYDQNGGMEKSJ-ODLFYWEKSA-N 498.318 5.574 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1 9750117 GHTPOVYTGGOMMD-UHFFFAOYSA-N 475.595 5.546 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1 9750146 SPVSBMLMRKANPV-UHFFFAOYSA-N 491.594 5.382 0 40 JKAB CC(C)c1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2s1 9858719 FAVRSNZUTCANQV-UHFFFAOYSA-N 476.602 5.403 0 40 JKAB COc1cc(NC(=O)c2cccc(Br)c2)c(C(=O)c2ccccc2Cl)cc1OC 9906270 BTBYBLWYDDRYIW-UHFFFAOYSA-N 474.738 5.603 0 40 JKAB CCCCCC1CCC(c2ccc(-c3cn4nc(-c5ccccc5Cl)sc4n3)cc2)CC1 9934597 ZLAJGLJWPFTZIB-UHFFFAOYSA-N 464.078 8.632 0 40 JKAB O=C(c1cccs1)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)C[C@H]1c1cccs1 9969656 NVPDRGPXWUMCIH-NRFANRHFSA-N 493.635 5.602 0 40 JKAB Cc1cc(C)c(OCC(=O)NCc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)c(Br)c1 10120460 UIEYLVNHYJVZIQ-UHFFFAOYSA-N 493.401 6.186 0 40 JKAB Cc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 10334603 BCYHRKWGMZXWKM-UHFFFAOYSA-N 496.938 6.039 0 40 JKAB COc1ccc(N([C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1Cl 10338776 ZSTTVOLMTVXFEO-VIFPVBQESA-N 486.204 5.102 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)cc1 10361943 SZRRTWZYHSGJGU-UHFFFAOYSA-N 493.412 5.611 0 40 JKAB Cc1ccc(-n2nc3c(c2NC(=O)C2(c4ccc(Cl)cc4)CCCC2)C[S@](=O)C3)cc1 11726351 GODYZHURDPYWDR-WJOKGBTCSA-N 453.995 5.047 0 40 JKAB CCN(CC)CCN(C(=O)c1c(F)cccc1F)c1nc2ccc(Br)cc2s1 12140848 DBLURKSAFSJTFQ-UHFFFAOYSA-N 468.367 5.326 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(OC)ccc2OC)c1 12195628 FKPKIKJFYMOBSH-WIOPSUGQSA-N 450.922 5.608 0 40 JKAB CCN1C(=O)[C@]2(Nc3ccccc3C(=O)N2c2ccc3c(c2)oc2ccccc23)c2ccccc21 12412026 BBDGJTCDMNUSFX-LJAQVGFWSA-N 459.505 5.878 0 40 JKAB Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1cc2ccccc2cc1O 12474655 JMJWWSMOHWERCQ-UHFFFAOYSA-N 496.617 6.263 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(OCC)cc32)cc1 12486400 HYINKWBOKOFKQU-UHFFFAOYSA-N 464.363 5.680 0 40 JKAB O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12550459 GSEDMYQFPQWBKL-UHFFFAOYSA-N 462.475 5.278 0 40 JKAB Cc1ccc(-n2c(SCc3c(C)noc3C)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1Cl 12565112 NRKWWQMTMDBRRZ-LBPRGKRZSA-N 486.062 6.431 0 40 JKAB O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)Nc1ccccc1Cl 12616943 NKAKAZGYJOQANY-UHFFFAOYSA-N 466.924 6.504 0 40 JKAB O=C(CCSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)Nc1cccc(Cl)c1 12803510 ULJMFFZMMPHSNW-UHFFFAOYSA-N 492.988 5.496 0 40 JKAB C[C@]12C(=O)N(Cc3ccc(F)cc3)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 12875540 QKMPUTZMPRIDII-DWACAAAGSA-N 487.962 5.192 0 40 JKAB biogenic Cc1csc(N(C(=O)CSc2nnc(COc3ccccc3Cl)n2C)c2ccccc2)n1 12916852 XCVYAULPCGCXGC-UHFFFAOYSA-N 486.022 5.269 0 40 JKAB Cc1ccccc1CCN(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13024924 MKWUBOIZGNWIMR-VWLOTQADSA-N 464.993 5.726 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(C(=O)c1ccco1)c1cccc(C(F)(F)F)c1 13025718 VGINYOIHMNKPJR-QFIPXVFZSA-N 474.454 5.884 0 40 JKAB C[C@H]1CCCN(C(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C(C)(C)C)C4)C1 13065331 BGUOSZZVBHJMHD-DOTOQJQBSA-N 457.709 6.070 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N[C@H](c3ccc4c(c3)OCCCO4)C(C)C)c2n1 13095957 QTGDAFFSKBVCGP-QHCPKHFHSA-N 489.399 5.904 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)nnc1-c1cccnc1 13100852 FZSSVKLQFXYFSL-HNNXBMFYSA-N 467.957 5.550 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1cccc(Br)c1 13109378 OLKCJBQIKTXWGX-UHFFFAOYSA-N 468.351 5.929 0 40 JKAB COc1cc(-c2nnc(SC[C@H]3COc4ccccc4O3)n2C2CCCCC2)cc(OC)c1OC 13133912 LPWYFGIXOAYFPH-LJQANCHMSA-N 497.617 5.408 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499577 VYNXUDSSEYHIPO-HHHXNRCGSA-N 490.696 6.313 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)cc1 13499974 VOANODVCLMATSV-UHFFFAOYSA-N 453.593 5.013 0 40 JKAB Cc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@H]4c2ccco2)cc1 13557296 QJIHIFSVHAMKIO-JOCHJYFZSA-N 460.497 5.473 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2cccc(C)c2)cc1 13612051 HEGYQQWTSKPEGR-UHFFFAOYSA-N 484.621 5.629 0 40 JKAB Cc1cc(I)ccc1NC(=O)N1c2ccccc2Sc2ccccc21 13717185 FHHSJNHBMPQZJB-UHFFFAOYSA-N 458.324 6.434 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C[C@H](c2ccccc2)N3)cc1 13786243 KZGRMIHNEZTIJQ-XDKDIUNFSA-N 485.975 5.738 0 40 JKAB O=C(NC(=S)Nc1ccc(C(=O)O)c(Cl)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 14269460 QYTOELXTINSVBP-UHFFFAOYSA-N 469.733 5.732 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4cccc5c(Cl)cccc45)cc3n2)cc1Cl 14272674 IRGTZGBOESHQGJ-UHFFFAOYSA-N 463.324 6.141 0 40 JKAB Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc2c(c1)S(=O)(=O)c1ccccc1O2 16268905 RPWPBMYMTPFKFV-UHFFFAOYSA-N 476.577 6.544 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc([C@@H](C)CC)ccc4o3)c2)c1 16678275 KMEIDLBVXRRITP-SFHVURJKSA-N 487.625 6.924 0 40 JKAB CSc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 16741607 IACSGQGAEVFQOR-IBGZPJMESA-N 480.542 5.371 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2Cl)CN1c1ccc(Cl)cc1 16902888 RULIEVQNBUAMIH-YLJYHZDGSA-N 496.394 5.304 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(Nc4ccc(C)cc4)n3)cc2)cc1C 17042867 ZZENXNPNPQTWLE-UHFFFAOYSA-N 489.601 5.698 0 40 JKAB O=C(CSc1nccn2nc(-c3ccccc3)cc12)Nc1cc(C(F)(F)F)ccc1Cl 17191759 VJESMEKAFRORJB-UHFFFAOYSA-N 462.884 5.799 0 40 JKAB Fc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3c2cnn3-c2ccccc2)cc1 17200394 TVVRRIQKHNZWBY-UHFFFAOYSA-N 483.526 5.164 0 40 JKAB CCC(CC)c1ccc([C@H]2N(C(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccccc2)cc1 18217906 MYMKAUVWJRWGJL-MHZLTWQESA-N 476.642 5.744 0 40 JKAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1ccc(-c2cccc(C(F)(F)F)c2)o1 18948347 LEHNUAQHEDJDTL-UHFFFAOYSA-N 484.430 5.436 0 40 JKAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 20050818 VUZWZGHMBCFROI-HNNXBMFYSA-N 479.385 5.509 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCc3ccccc3Cl)cc2Cl)cc1 20460560 NQVPPYHZXGLLOR-UHFFFAOYSA-N 477.413 5.465 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2c3c(ccc2c1=O)OCN(Cc1cccnc1)C3 20647211 KHLWBHIZRJWEFA-UHFFFAOYSA-N 468.431 5.235 0 40 JKAB biogenic O=C1C[C@@H](c2nc3ccccc3n2Cc2cccc(Cl)c2)CN1c1cccc(C(F)(F)F)c1 21167758 ZOZQRZFOUKMJTK-QGZVFWFLSA-N 469.894 6.277 0 40 JKAB COc1ccccc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1cc(C)ccc1C 21463665 DUBYPZQFOCZRNC-SFHVURJKSA-N 459.571 5.130 0 40 JKAB CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)cc2)cc1 21579679 IHWRQGGIGCQMCM-UHFFFAOYSA-N 477.992 5.126 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22429459 FFBXMAACKBYONL-QHCPKHFHSA-N 471.022 5.420 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccccc2F)cc1 22431533 GIVJJHGBTOISGN-XMMPIXPASA-N 468.594 5.233 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(C)cc(C)c4)cc3O)nc2c1 22709636 WPTIZYUTTWWAMY-QGZVFWFLSA-N 473.598 6.458 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 22711944 WJXKEAXHCXNYTR-UHFFFAOYSA-N 475.614 5.680 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2c(OC)cccc2OC)cc1 22746069 NRKFHJPBWIPVBW-UHFFFAOYSA-N 488.367 6.034 0 40 JKAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCCC[C@@H]1c1nc2ccccc2s1 24386623 MRSVMQNCARHQJL-JOCHJYFZSA-N 461.635 5.925 0 40 JKAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 24967579 ISNFOHOOIYRNOK-SFHVURJKSA-N 489.519 5.266 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CCOc2c(C)cccc2C)CC1=O 27789075 SIOWMVZKUJWBSU-FQEVSTJZSA-N 490.003 5.915 0 40 JKAB CC(C)(C)OC(=O)Nc1ccc(CC(=O)NCCSCc2ccc(Br)s2)cc1 30201552 NNRFDJWUZKEYLJ-UHFFFAOYSA-N 485.469 5.450 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1)c1ccc(OC)cc1 30848652 LXIJEXDNHZQWGZ-NRFANRHFSA-N 472.994 5.339 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 30872462 VHGKZAJMHMVHCD-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB COc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccccc4OC)C3)nc3ccccc32)cc1 31903497 CUDMZWMPSKNGQX-HXUWFJFHSA-N 471.557 5.043 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1cccc(OCc2ccccc2)c1 32203983 PFHRADJCGDACRC-UHFFFAOYSA-N 489.358 7.633 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2Cc2ccccc2)cc1 32593842 SWAFVBONGQSMJQ-NDEPHWFRSA-N 465.597 6.320 0 40 JKAB CCc1oc2cc(OC(=O)/C=C\c3ccccc3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 33314216 GZMVFZDNMILKNA-JYRVWZFOSA-N 454.478 5.412 0 40 JKAB COc1ccc(NC(=O)c2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)c(OC)c1 33514595 PSZSSSVAKDBVHP-UHFFFAOYSA-N 475.548 6.476 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(C)C)cc3)cc2)cc1C 33658172 HKWOJEKMROHWDE-UHFFFAOYSA-N 452.576 5.245 0 40 JKAB COc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)c(OC)c1 35042969 TZFQUJRRJWRLCZ-NDENLUEZSA-N 485.359 5.809 0 40 JKAB O=C(c1ccccc1)c1ccsc1NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 36393604 YQUFOXJNNCQZFB-UHFFFAOYSA-N 486.515 5.489 0 40 JKAB COc1cccc(-c2nc(CSc3nccn4nc(-c5cc(C)ccc5C)cc34)c(C)o2)c1OC 38486628 PAJTYXSVBFZLKZ-UHFFFAOYSA-N 486.597 6.286 0 40 JKAB Cc1nc2nc(N3CCc4ccccc4C3)[nH]c(=O)c2c(=S)n1-c1ccc(Cl)c(Cl)c1 40386903 HJIILJFXCXIZAJ-UHFFFAOYSA-N 470.385 5.016 0 40 JKAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccccc1Oc1ccccc1 46007409 AAQAGNRJSSMSDJ-UHFFFAOYSA-N 484.577 5.856 0 40 JKAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCC(C(=O)NCc5ccccc5Cl)CC4)nc23)c1 49421382 XYWJAGBFTGNNTD-UHFFFAOYSA-N 493.032 5.146 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c(F)c1F 57313717 RUOGZQPLJCBLBC-UHFFFAOYSA-N 488.890 5.900 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)[C@H]4CC(=O)N(C5CCCCC5)C4)ccc3o2)cc1Cl 57351149 GXQINPMGMDCYRN-KRWDZBQOSA-N 451.954 5.576 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 57640650 GIRALDRALDVPBT-SANMLTNESA-N 486.664 5.684 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(Cc2ccc(Cl)c(Cl)c2)CO4)cc1 61997695 CGMKAKHLKQDNHS-UHFFFAOYSA-N 482.363 6.436 0 40 JKAB biogenic O=C(COC(=O)c1ccc(Br)cc1)c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1 62637642 PZFNJWQNQRBCES-UHFFFAOYSA-N 496.748 5.390 0 40 JKAB Cc1noc2nc(-c3ccccc3C(F)(F)F)cc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)c12 62637661 DUNAZLBAUCWLPW-UHFFFAOYSA-N 482.397 5.189 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2cccc(Cl)c2C)nc2ccsc2c1=O 67217426 JJXMUAPIQKTANT-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB COc1ccc(-n2c(SCc3ccc(F)cc3Cl)nc3ccccc3c2=O)c(OC)c1 67258920 UIZBNBABPPCOHC-UHFFFAOYSA-N 456.926 5.488 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nc3ccsc3c2=O)cc1C 67673688 KMMDRXYCGDKDMN-UHFFFAOYSA-N 490.437 6.102 0 40 JKAB C[C@H]1CCCCN1C(=O)c1cc(I)ccc1NC(=O)c1ccc(Cl)cc1 71415970 LMYRTTMWLFXNGB-ZDUSSCGKSA-N 482.749 5.212 0 40 JKAB Cc1nc(C2CCN(C(=O)CC3(CC(=O)c4ccc(Cl)s4)CCCCC3)CC2)no1 89718234 BPFKUQSMQFUBFK-UHFFFAOYSA-N 450.004 5.413 0 40 JKAB CCOC(=O)c1c(NC(=O)CCCc2nc(-c3ccccc3Cl)no2)sc2c1CC[C@H](C)C2 95481897 PTJDZRZMEANJKJ-AWEZNQCLSA-N 488.009 5.714 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O 96222146 JZYWJYFUQOCDCT-XMMPIXPASA-N 484.552 5.691 0 40 JKAB biogenic CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(OCCCC)cc1 102641358 UKFUTHWIEMAFOS-SSEXGKCCSA-N 488.672 8.238 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)C(F)(F)F)[C@@H](c4ccccc4)C3=C(O)C2)cc1 102646896 XJXDSCRAQFSNIR-SIBVEZHUSA-N 492.497 6.808 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103683666 MVESEIINECNYSB-QTGCHDBNSA-N 494.416 5.600 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(I)cc3)o2)C(=O)N1Cc1ccccc1 106680797 UGPIXGMYDSIWTR-UNOMPAQXSA-N 487.318 5.788 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c(Br)cc1O 106722027 XUDICYLUYWENRR-APSNUPSMSA-N 499.180 5.162 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(Cl)c1O 106724590 UBJQDFUIKMHSNW-NVNXTCNLSA-N 454.729 5.053 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1Br 107739581 LFTZNTFRZAXXLI-UHFFFAOYSA-N 498.760 6.527 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 109044915 LFIWDYJJSBMFKZ-UHFFFAOYSA-N 460.769 7.345 0 40 JKAB CSC(=S)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118935291 LLUMICUMITWMTK-AESDPALKSA-N 476.836 9.061 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C(=O)N1Cc1ccccc1 214072511 KHYSVUDGHJOLOI-LPYMAVHISA-N 453.922 6.295 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222586042 LQAMPLNUVAYZKW-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)cc1 222732607 WDLFOKOAGMVZEP-XMMPIXPASA-N 469.412 5.230 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 222983456 ZWZQSTYSKPYMFL-CQSZACIVSA-N 455.813 5.521 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 223319099 NFDSRFKBHCDZBG-GOSISDBHSA-N 481.489 5.950 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 223375886 PKPRGDQGEFXXMY-CUBQBAPOSA-N 488.697 6.032 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 223412436 PIDWSOATSMHYKQ-IBGZPJMESA-N 479.448 5.631 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccncc1 223513546 HEKGXOJDUDDZNW-PKTZIBPZSA-N 481.408 6.216 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 223716759 PVUOOPPERZVGAS-FCHUYYIVSA-N 489.428 5.105 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223778554 JFPLTHIVTLAYPB-QHCPKHFHSA-N 479.448 5.876 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCC3)c2C)cc1 223793836 HCKODKXEIAVOGF-UIOOFZCWSA-N 460.647 6.191 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 223874101 YOHJMOMERWMWHS-KRWDZBQOSA-N 457.401 5.633 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 223903512 FWLFNLNIRTXEIH-HNNXBMFYSA-N 499.891 6.215 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223990533 QXBDXMFOEJQBJJ-JWQCQUIFSA-N 498.564 5.175 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1c1ccc2c(c1)OCO2 224004378 TZMJFRYLMZAGCG-DNQXCXABSA-N 497.605 5.388 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccccc1C(C)(C)C 224176405 VAWGUKNAXGAGJG-UHFFFAOYSA-N 479.620 7.091 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 224478889 AZAGLRXFIKCMKU-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 224604834 XSZQRTJKXKHOMM-AREMUKBSSA-N 466.691 5.445 0 40 JKAB COc1cccc(N(Cc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)S(C)(=O)=O)c1 224694040 UPSYDVYMXMXEJX-UHFFFAOYSA-N 486.593 5.166 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)c1 224702084 LNPIQDYQBPAZLW-JOCHJYFZSA-N 452.664 5.403 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccn(C(C)C)c3)cc2)cc1 224729414 MRGQNIWOXPAMAZ-KAYWLYCHSA-N 484.625 6.442 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)c1 224849985 SLVXBKGKTCUPNA-RPWUZVMVSA-N 492.004 5.115 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 224911641 MMMSASQCJARQRM-UHFFFAOYSA-N 463.603 5.265 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 224962394 WHZFFGSRCVFKPL-MRXNPFEDSA-N 498.410 5.050 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225035424 PIZVDSYICHMDQK-HSZRJFAPSA-N 491.459 5.937 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 225037105 SFJWXYLRSQAWAO-SFHVURJKSA-N 463.043 5.164 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1Cl 225121114 FTBMRDDIARZZPH-WOJBJXKFSA-N 491.469 6.222 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225191667 JCRSQWVEQJXSDA-HXUWFJFHSA-N 485.466 5.556 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 225197122 ZXURUSLPGHBIBF-SJORKVTESA-N 451.394 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 225211731 HMHKERIPULCWQK-IRXDYDNUSA-N 451.007 5.044 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 225280642 GZQIZJZODIIITN-WMZOPIPTSA-N 465.421 5.321 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 225281395 QYRPHTWZEVFMAE-FQEVSTJZSA-N 451.394 5.014 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 225296473 ISJKHVXPWPYJCV-DEOSSOPVSA-N 491.459 5.801 0 40 JKAB COc1ccccc1Cn1c(SCc2cc(C)ccc2C)nc2c(-c3ccccc3)c[nH]c2c1=O 225544442 XHXSJRDRBOGBTM-UHFFFAOYSA-N 481.621 6.358 0 40 JKAB C[C@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1 225572084 PBVPDGMTCGODSE-NRFANRHFSA-N 454.586 5.156 0 40 JKAB CCOC(=O)c1cc(NC(=S)NCCCSCc2ccc(Cl)cc2)ccc1Cl 225610376 HGPCDCTULYJYCV-UHFFFAOYSA-N 457.448 5.780 0 40 JKAB CCC1(CC)C[C@H](NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c2ccccc2O1 225701256 QVMXLQRTVLPJCD-SFHVURJKSA-N 460.621 5.005 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(OC)cc3)CCCCC2)ccc1O[C@H](C)CC 225768202 TWGHVLBFNNLGLV-LJQANCHMSA-N 453.579 5.890 0 40 JKAB CC(C)c1cc(Nc2cc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)ccn2)[nH]n1 257297183 RGGGVKIHVILCSC-UHFFFAOYSA-N 455.965 5.559 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c5c(cccc35)CC4)Oc3ccc(C)cc32)cc1 260841564 AIOANAPJXDALCD-HHHXNRCGSA-N 498.604 5.150 0 40 JKAB Cc1ccc(NC(=O)COc2ccc([C@@H]3SCC(=O)N3c3ccc(Cl)cc3)cc2)cc1Cl 408556082 HNAHREJFNCYLEB-DEOSSOPVSA-N 487.408 6.098 0 40 JKAB CCc1s/c(=N\C(=O)c2ccc(OC)c(OC)c2)n(CC)c1-c1ccc(Cl)c(Cl)c1 408564502 YXSHPCYQJFQMII-LVWGJNHUSA-N 465.402 5.864 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2cccc(Cl)c2Cl)cc1 408573348 CAUAGEMTTZWKJL-UHFFFAOYSA-N 483.461 5.726 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408587536 DSIRSDMQGNFNTM-UHFFFAOYSA-N 496.629 5.189 0 40 JKAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)S(C)(=O)=O)cc1 408627375 ZTIXGKUADSPZDX-GOSISDBHSA-N 479.602 5.006 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC(c2ccccc2)c2ccccc2)ccc1Cl 408630625 VXJNAYXQQDEXSX-UHFFFAOYSA-N 491.012 5.969 0 40 JKAB CCc1nc(S/C(=C\c2ccc(OCc3cccc4ccccc34)c(OC)c2)C(=O)O)n[nH]1 408631235 GQRVDVGDTRKLHF-HMAPJEAMSA-N 461.543 5.326 0 40 JKAB CCOc1cc(/C=C(\Sc2n[nH]c(CC)n2)C(=O)O)ccc1OCc1ccccc1Cl 408631493 JOZZZVKIHBVFHT-UNOMPAQXSA-N 459.955 5.216 0 40 JKAB CC(C)Oc1ccc(Cl)cc1/C=C(/Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O 408634409 QWESVACWGOCHKL-LICLKQGHSA-N 451.331 6.048 0 40 JKAB C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]12 408682521 JKRLBOXTMOJZPP-DUXSXAKTSA-N 477.775 5.401 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(Cl)cc2)c(C)c1 408696434 BJKUNGUXVNUSCE-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB Cc1ccccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Br)cc2)n1 408697946 KFMRDNCDHRXWDG-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2cccc(Cl)c2C)n1 408698420 NQMJMYWKYGSBLQ-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2cccc(Cl)c2)cc1C 408698513 QLIYUCLCKLWATF-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1cc(/C=C2\N=C(c3sc4cc(Cl)cc(Cl)c4c3Cl)OC2=O)cc(OC)c1OC 408970679 BVPWZLDPOVIKGQ-QCDXTXTGSA-N 498.771 6.232 0 40 JKAB O=C1S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)N1CCc1ccccc1 409006000 IBZAAHNRMKKVJM-KQWNVCNZSA-N 494.410 6.307 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C1=O 409009998 IZISQHBIKACSEE-HAFIMRKLSA-N 461.539 5.407 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1Cl 409020273 NKESVABIDHTXKZ-IXGURIBZSA-N 472.994 5.809 0 40 JKAB CC(C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C1=O 409023292 WWCKLTYJXIBCSF-RQZCQDPDSA-N 484.774 6.265 0 40 JKAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F 409059859 YAEWQSZFVJEWKW-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C1=O 409099938 RXMIZUPAKDBCJE-YXHQGMJNSA-N 466.342 5.170 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cc(C)cc(C)c3)n(-c3cccc(C)c3)c(=O)c2c1C 409111402 IPHPJLODSZTUJC-UHFFFAOYSA-N 491.682 6.364 0 40 JKAB Clc1ccc(COc2ccccc2CNc2ccc(Oc3ccccc3)cc2)c(Cl)c1 409112241 BKLPPFSWNPDSOJ-UHFFFAOYSA-N 450.365 7.977 0 40 JKAB Cc1ccccc1OCCCn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21 409135862 SPHDOVQRJLSUMO-RRAHZORUSA-N 496.632 6.698 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 409179565 RJUDIPKTLUHMFB-LJQANCHMSA-N 454.617 5.532 0 40 JKAB O=C(CN1C(=O)N/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O)Nc1ccccc1F 409212262 OJODTTWOJSCTGM-WGOQTCKBSA-N 495.510 5.089 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc1C 409337836 XHEBOBCDYJTVMH-FQEVSTJZSA-N 477.399 5.115 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1cc(Cl)cc(Cl)c1 409390688 LDDPNLDTRHDWIE-UHFFFAOYSA-N 491.396 5.152 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1cc(Br)ccc1O 409411966 OOVHXIUCBMGVGX-UHFFFAOYSA-N 475.412 5.287 0 40 JKAB COc1cc(CN2CCC[C@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCn1cc(C)cn1 585272616 UOGIHRFLOOHUNT-LJAQVGFWSA-N 493.648 5.038 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1ccc2ccccc2n1 643564369 HDNFKJYQBOUQKJ-QFIPXVFZSA-N 459.590 5.037 0 40 JKAB CCN1CCCCCN(C(=O)C2Cc3ccccc3C2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582946 UIHZQLGQBGLVDS-IAPPQJPRSA-N 474.645 5.266 0 40 JKAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC[C@H](c2cccc(Cc3ccccc3F)n2)C1 2037845862 MFDRXELWCRPBFD-QFIPXVFZSA-N 467.548 5.365 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(C)c4)cc3s2)cc1 680596 PDYTZPDZNPUIDS-UHFFFAOYSA-N 477.611 5.987 0 40 JKAB COc1ccccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 845254 SEUXEFNKJTXPIE-UHFFFAOYSA-N 491.267 5.439 0 40 JKAB O=C(Nc1cccc(O)c1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 866790 BRARPZNEZDBQCR-IAGOWNOFSA-N 481.272 5.264 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)Nc3ccccc3OC)cc2c1 879305 YVKFOZZWJIMVJX-UHFFFAOYSA-N 473.598 5.335 0 40 JKAB C[C@H](Sc1nnc(CNc2ccc(Cl)cc2)n1C)C(=O)Nc1cccc2ccccc12 906750 KKXOENMMGDSKSG-HNNXBMFYSA-N 451.983 5.353 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1cccs1 1333473 RZJUMWJQSLRLOZ-QFIPXVFZSA-N 456.608 5.781 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2c(C(F)(F)F)cccc12)NCc1cccs1 1367940 ZVUZWQYSYDUEHY-UHFFFAOYSA-N 459.518 5.786 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(N(C)C)cc4)n12)CCCC3 1376513 VRDHIZDAOOPEGZ-UHFFFAOYSA-N 480.663 5.138 0 40 JKAB CC(C)Oc1ccc(-c2csc3ncn([C@@H](C)C(=O)OCc4ccccc4Cl)c(=O)c23)cc1 1784795 MPQFTEULBFFIBC-INIZCTEOSA-N 482.989 5.870 0 40 JKAB CCCCCCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CCC[C@H]4C 1822772 BOYIWAJIBODRAA-QGZVFWFLSA-N 466.676 6.516 0 40 JKAB COc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1 1823024 CPMCJMHDYWNGRI-NRFANRHFSA-N 478.639 5.845 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccccc3C)nc2c1 1853196 AEXMGAGGQMIKOU-JXMROGBWSA-N 453.325 6.771 0 40 JKAB Cc1ccc(NC2=C(Cl)C(=O)N(c3cc(Cl)c(Cl)cc3Cl)C2=O)cc1Cl 1907269 GLFNLBPYRSCORI-UHFFFAOYSA-N 450.536 6.044 0 40 JKAB Cc1ccccc1-c1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC(C)C)c2ccccc2n1 2081704 XRAHVDXADMYWLP-UHFFFAOYSA-N 458.583 6.706 0 40 JKAB CC(C)(C)c1ccc(-c2cc(C(=O)NCc3ccccc3)c3cc(Br)ccc3n2)cc1 2105331 UFDQNYCUDGYHLK-UHFFFAOYSA-N 473.414 6.892 0 40 JKAB CCCCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1OC(=O)[C@@H](C)NC(=O)OC(C)(C)C 2124334 OVZBVOPROKRPOS-CQSZACIVSA-N 486.590 5.386 0 40 JKAB biogenic CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1 2201335 HUJAZUPDQARUFV-UHFFFAOYSA-N 455.967 5.856 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1 2215862 WNQJWCBOXYISPE-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 2327208 QMECLJKFRUZGQJ-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1-c1ccccc1 2354987 FUCQWMYVYHHNPZ-UHFFFAOYSA-N 484.503 5.693 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1OC 2418441 LUPRROOJXPABRT-DEOSSOPVSA-N 490.943 5.779 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)s1 2434665 PCTZUOYXJBNPQK-MRXNPFEDSA-N 478.744 5.663 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2443133 PRVYBRFPEPXAIX-UHFFFAOYSA-N 484.669 6.888 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccco1 2451602 REAFDSAQDOVQEN-UHFFFAOYSA-N 486.956 5.427 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccccc2)cc1 2453971 DXNGOAXFFSACTF-UHFFFAOYSA-N 458.587 5.681 0 40 JKAB Clc1ccc(SCc2nc(SCc3ccccc3)c3c4c(sc3n2)CCC4)cc1 2620390 RPKDWPSZZOYLQH-UHFFFAOYSA-N 455.073 7.418 0 40 JKAB C[C@@H](NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)c1ccccc1 2737904 FMFVIQLGUXTQEU-CYBMUJFWSA-N 489.295 5.669 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1 2740505 QRRLZROAPBJUJT-UHFFFAOYSA-N 484.552 6.128 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 2916731 CWDIAJGVSMONCE-RPBOFIJWSA-N 484.943 5.239 0 40 JKAB CCN(CC)c1ccc2cc(-c3nc(-c4ccccc4)cs3)/c(=N/c3ccccc3)oc2c1 2964028 IGTQZTREIWMBBV-OHYPFYFLSA-N 451.595 7.302 0 40 JKAB O=C1c2ccccc2C(=O)N1CCN(C(=O)c1ccc(-c2ccccc2)cc1)c1cccc(F)c1 3223968 MQSQTQYRMWNDJE-UHFFFAOYSA-N 464.496 5.436 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)cc1 3256991 JLWXLKAVJLEZPL-IBGZPJMESA-N 470.642 6.795 0 40 JKAB Cc1oc2cc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)ccc2c(=O)c1-c1ccccc1Cl 3273137 GGVNLRPROCPTCB-UHFFFAOYSA-N 488.754 6.746 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)CCC2)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3276464 RMDPYHYTGXBEJV-LLVKDONJSA-N 463.748 5.868 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N[C@H]1CCCc2ccccc21 3277158 HCVFVQLHMDBELL-QFIPXVFZSA-N 466.676 5.722 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N1c2ccccc2Sc2ccccc21 3283529 IXPZCCRIDLDBLJ-UHFFFAOYSA-N 496.617 6.508 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nnc1-c1ccncc1 3311478 WZUZPXBWBSCJRW-HOTGVXAUSA-N 456.015 5.173 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)c1ccc(OC(F)F)cc1 3336954 UDQGFNXRCBEGHC-UHFFFAOYSA-N 452.891 6.181 0 40 JKAB O=C(c1noc(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1)c1cccc2ccccc12 3848870 MOCCTKJPGYFICH-UHFFFAOYSA-N 473.937 6.212 0 40 JKAB biogenic O=C(c1ccccn1)N(Cc1ccccc1)C1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1 4016496 JZSCEKCYKIKPTP-UHFFFAOYSA-N 489.619 5.943 0 40 JKAB Cc1c([C@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)c2ccccc2n1Cc1ccccc1 4107627 JVYJZXWATWWTMW-DCFHFQCYSA-N 483.681 7.065 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3ncnc(SCC(=O)Nc4nc5ccccc5s4)c23)C1 6075286 UNJJVYLCRNRDNY-ZDUSSCGKSA-N 468.673 6.183 0 40 JKAB CCCCCCc1ccc(NC(=S)N[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc1 6077877 COYOBMOKUXFHGF-SFHVURJKSA-N 466.906 5.954 0 40 JKAB Cc1cc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2cc1C 6320898 YAJLULHMDWDQNN-UHFFFAOYSA-N 494.682 5.895 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nc(-c4ccc(OS(=O)(=O)c5ccccc5)cc4)[nH]c(=O)c23)C1 8442239 VZMNFXJEZINPKD-KRWDZBQOSA-N 494.638 5.570 0 40 JKAB O=C(COc1ccccc1F)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 8673713 DBTYGCOIEKJTQZ-UHFFFAOYSA-N 493.585 5.134 0 40 JKAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1C 8724130 ABEBTIGVSQRYBE-UHFFFAOYSA-N 492.501 5.001 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1 8831455 IBMQYBCESAJWGP-OVCLIPMQSA-N 471.538 5.220 0 40 JKAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(Nc2ccccc2C(F)(F)F)s1 8893984 GKEOXAGFDRCAFU-LBPRGKRZSA-N 493.536 5.157 0 40 JKAB COc1cc(/C=C/C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)ccc1OCc1c(C)noc1C 8898063 PZESADUBMYVPIT-HVJHFUJKSA-N 477.586 5.722 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccccc2I)c1Cl 8900570 HRIALZBYNPEFMP-UHFFFAOYSA-N 484.548 5.886 0 40 JKAB CC1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2Cl)CC1 8902297 FJGFZQMCRAAVMQ-UHFFFAOYSA-N 473.798 6.851 0 40 JKAB COc1ccc(Cl)c(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3OC)CC2=O)c1 8915834 VBRUTXGMCBQVFN-SFHVURJKSA-N 491.975 5.306 0 40 JKAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(Cl)c4)o2)N3)C1 8921153 RJKGVNIYJKBYTE-IBGZPJMESA-N 457.939 5.605 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3O)nc2c1 9064884 KXGVKFCBCHHLLA-UHFFFAOYSA-N 467.550 6.043 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(OCc3ccccc3F)cc2O)cc1 9130659 VLYYVZKNTQVDOI-UHFFFAOYSA-N 458.411 6.195 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ccccc24)C3=O)cc1 9201965 FWJGDMQVXNLIAC-GOSISDBHSA-N 463.489 5.377 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OCCO)cc2)cc1 9234642 PBLBQCFKJURPMY-UKILVPOCSA-N 479.374 5.371 0 40 JKAB COc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)c1 9238111 SBXGKXRYUTXEPX-SFTDATJTSA-N 477.977 5.005 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1 9253282 QWNGPFSLJBMJEJ-HSZRJFAPSA-N 497.686 5.157 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)c3cc(Cl)sc3Cl)o2)cc(OCC)c1OCC 9274804 AWDMVLOARUTUPQ-UHFFFAOYSA-N 472.350 5.553 0 40 JKAB COC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc3ccccc3c2)n(C)c2ccccc12 9289225 UTPLUQUNEXUVDF-GDLZYMKVSA-N 460.533 5.717 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2c(C)cc(Cl)cc2C)cc1 9291881 QDJUKRXYFAYAKH-UHFFFAOYSA-N 478.976 5.438 0 40 JKAB CCOc1cc(/C=C2/C(=O)Nc3ccccc32)c(Br)cc1OCc1ccccc1 9296355 HRZZMFPARFZQRE-XDHOZWIPSA-N 450.332 5.920 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C(=O)N1CC1CCCCC1 9323864 JYHRPKMLOLYOIE-LDADJPATSA-N 450.050 7.169 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(F)(F)F)s2)c1 9368280 SZQAIJXJNZMLFG-UHFFFAOYSA-N 466.510 5.157 0 40 JKAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)[C@H](CC)c3ccccc3)scc12 9381451 YFTKXBIKBGUTML-LJQANCHMSA-N 475.570 5.065 0 40 JKAB COc1ccc(Cl)c2sc(N3CCN(C(=O)c4cccc(Oc5ccccc5)c4)CC3)nc12 9448196 SCDXFITWTURQPK-UHFFFAOYSA-N 479.989 5.713 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c(C)c1 9584053 CUMXJHWBAFFPND-UHFFFAOYSA-N 463.006 5.994 0 40 JKAB Cc1nc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C(C)(C)C)C4)cs1 9614282 CWKKERYAOZEOIR-MRXNPFEDSA-N 481.712 6.655 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cs1 9885003 OGQZCWXRWGWBNK-UHFFFAOYSA-N 478.887 5.202 0 40 JKAB COc1ccccc1Nc1nnc(S[C@@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)s1 9956165 ZYUGUJYALVWRFW-RYUDHWBXSA-N 485.660 5.566 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1csc(-c2cccs2)n1 10029391 GPHIRFVMUSSICR-UHFFFAOYSA-N 459.549 5.064 0 40 JKAB C[C@H](c1ccc(F)cc1)N(C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 10034605 FLLPZCSLTPAMDX-OAHLLOKOSA-N 483.515 5.115 0 40 JKAB CCc1ccc(Nc2nc(Nc3ccc(CC)cc3)nc(N[C@@H](C)C(=O)Nc3ccccc3)n2)cc1 10059951 VRFUIGXGKQFHIO-IBGZPJMESA-N 481.604 5.923 0 40 JKAB Cc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)C(C)C)cc3)sc2c1 10253717 UGNUKIVNRHDCDL-UHFFFAOYSA-N 465.600 5.029 0 40 JKAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc(C(C)(C)C)cc1 10276264 LBOLVIKERVVXGT-SFHVURJKSA-N 477.070 5.693 0 40 JKAB COc1cc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc(OC)c1Br 10428357 PHSLDCXMJZKBAH-UHFFFAOYSA-N 452.308 5.058 0 40 JKAB Cc1nc(COc2cccc(/C=C/C(=O)Nc3ccccc3I)c2)cs1 11326580 SVXIHRPLIGUEJD-MDZDMXLPSA-N 476.339 5.287 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(c2cccc(Cl)c2)CC1 12323184 QXBONRVKVSCKDP-SANMLTNESA-N 475.976 5.348 0 40 JKAB Cc1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)nn1-c1cc(OC(C)C)c(Cl)cc1Cl 12338640 UNTSXKAVOABMCA-UHFFFAOYSA-N 474.175 6.229 0 40 JKAB O=C(Nc1nc2c(s1)CCCCC2)C(=O)c1cn(Cc2ccccc2Cl)c2ccccc12 12375615 HPULNZCOCPRHTA-UHFFFAOYSA-N 463.990 5.890 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2C/C=C\c2ccccc2)CN1c1cccc(C(F)(F)F)c1 12375798 WROUATONACKNSI-SONCPKABSA-N 461.487 6.289 0 40 JKAB O=C(C[C@@H]1c2ccccc2Sc2ccc(Cl)cc21)OCC(=O)c1ccc(Br)cc1 12377278 PCNNKBKALVVXLS-GOSISDBHSA-N 487.802 6.515 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)c2)C1 12421516 DPXXDORGXHTVCO-IAGOWNOFSA-N 495.626 5.475 0 40 JKAB COc1ccc(CN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)cc2)cc1 12478605 PPINQKDWJOGHTF-SANMLTNESA-N 476.573 5.129 0 40 JKAB CCN(CC)c1ccc(/C=C2\CCC(/C=N/N=C/c3ccc([N+](=O)[O-])cc3)=C2N2CCOCC2)cc1 12576541 MGVOKBYUEVGUBJ-WFCNFZHVSA-N 487.604 5.309 0 40 JKAB COc1ccc(-c2nc(C)c(C(=O)Nc3ccccc3C(=O)OCC(=O)C(C)(C)C)s2)cc1OC 12779144 QMGNWRRKMQBZRQ-UHFFFAOYSA-N 496.585 5.160 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)c2ccco2)cc1OC 13026298 WKUJECDANMCQIC-RUZDIDTESA-N 496.991 5.393 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2ccco2)cc1 13026678 NIKADCQFUDGMAC-DEOSSOPVSA-N 450.604 5.907 0 40 JKAB O=C(COc1ccccc1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 13097115 BRMNZFSEGDJDRL-KRWDZBQOSA-N 463.386 5.708 0 40 JKAB COc1cccc(CN(C)C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccs2)c1OC 13163315 OOXXGGKNRVKKBV-CCEZHUSRSA-N 473.598 5.349 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 13302300 HNDGCVJCMDJRHB-UHFFFAOYSA-N 464.631 5.191 0 40 JKAB Cn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 13423964 PPXQDCLJBPMQMP-UHFFFAOYSA-N 456.786 5.118 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)c1 13497951 FEAOONMFIGPOCB-AREMUKBSSA-N 462.615 5.128 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)c1ccccn1 13502285 OPAKYSAIBPPXIW-RUZDIDTESA-N 461.993 5.568 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 13628135 WKANWGRLASXAPF-MRXNPFEDSA-N 485.411 6.949 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@H]3c2ccc(F)cc2)cc1 13811129 GNAKXBTVWURKSS-RPBOFIJWSA-N 486.572 6.016 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 13871284 NWFNWZTYPWKESY-ZDUSSCGKSA-N 465.406 5.555 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 14186143 FDDPTZRWONMIQF-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB CC(C)COc1cccc(C(=O)N(Cc2nnc(-c3ccccc3Br)o2)C2CC2)c1 14246628 PYDDDWQEHHICFX-UHFFFAOYSA-N 470.367 5.339 0 40 JKAB CC1(C)C[C@](C)(c2ccccc2)c2cccc3c2N1C(=O)[C@]31SCC(=O)N1c1ccc(O)cc1 14671868 GDTWYWKABYJCNE-VSGBNLITSA-N 470.594 5.160 0 40 JKAB O=S(=O)(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1cccc(C(F)(F)F)c1 14730754 ZBNPOJKODDXCDB-UHFFFAOYSA-N 471.504 5.096 0 40 JKAB CCOc1ccc(N2C(=O)CN(c3ccc(C)c(C)c3)C(=O)[C@@H]2/C(C)=C/c2ccccc2)cc1 15412915 NBYHPZMXUVYPOD-HXVPRAARSA-N 454.570 5.554 0 40 JKAB CCc1ccc2c(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)cc(=O)oc2c1 15613864 VBKNUKONVQOTBE-QGZVFWFLSA-N 453.589 5.147 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCC3)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 15910836 HDBJOMSDODUKDU-SFHVURJKSA-N 495.029 5.896 0 40 JKAB CCN(CC)CCC[C@@H](C)n1c(-c2cc(OC)ccc2OC)cs/c1=N\c1cccnc1 15981622 LWXZTFVMMZWFLX-SALQHBCUSA-N 454.640 5.544 0 40 JKAB CCCCOc1ccc(/C=C(\Cl)c2nc3sc(C)c(-c4ccccc4)c3c(=O)[nH]2)cc1 16044257 GAPVEEBHLBOPBS-HKWRFOASSA-N 450.991 6.876 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1ccc(N(C(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1 16487840 SQEIWCRCVWXSSH-UHFFFAOYSA-N 491.378 8.008 0 40 JKAB CCOc1cc(CNCCc2ccc(F)cc2)cc(Br)c1OCc1ccc(F)cc1 16688497 ZGSSRTDAZRQKOP-UHFFFAOYSA-N 476.361 6.037 0 40 JKAB COc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1Br 16741641 CICWLZMYNVNCGR-LCUIJRPUSA-N 495.398 5.997 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2c2nc(-c3ccc(OC)cc3O)cs2)cc1 19851161 KWLXIPNNPXYEEA-XMMPIXPASA-N 457.555 5.889 0 40 JKAB Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)C[C@H](c1ccc(C(C)C)cc1)C2 19921533 HNEASRCXELXWAY-RUZDIDTESA-N 454.618 5.143 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 20013412 FNDQTLNNQLMLAF-HHHXNRCGSA-N 490.669 5.305 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2cc(C)ccc2C)cc1 20108684 ZIWAYXNTHAQKMR-HSZRJFAPSA-N 464.631 5.301 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(F)cc1 20449527 PTVLUSSCMHBDME-OAHLLOKOSA-N 458.942 5.180 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2Cl)cc1C 20495029 WBJPRDOKGICEBW-HSZRJFAPSA-N 469.006 5.565 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=N\c1ccccc1C 20617482 PZLCBCMTNDCPHE-GNVQSUKOSA-N 463.921 5.084 0 40 JKAB C[C@@H]1C[C@@H](N(C(=O)Cc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 21266923 DGFHCQCEGVITGV-QFQXNSOFSA-N 450.538 6.036 0 40 JKAB CCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1 21576119 UAEOQOKOKXKRGM-UHFFFAOYSA-N 483.568 5.436 0 40 JKAB O=C(Nc1ccccc1)C1CCN(C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)CC1 22068257 FXIVWFKSYIEPKA-UHFFFAOYSA-N 482.609 5.266 0 40 JKAB COc1cc(CNC2CCCCCCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22076327 GHJWLMQDTDNVHD-UHFFFAOYSA-N 456.841 7.437 0 40 JKAB Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 22471925 DQCCNVVEXMALQA-UHFFFAOYSA-N 472.511 5.608 0 40 JKAB CC[C@@H](C(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 22522134 MJZHDWNGEOHGCP-ZEQRLZLVSA-N 471.022 5.099 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)c2)cc1 22528528 TZNBPBRKCTVQCV-UHFFFAOYSA-N 491.440 6.485 0 40 JKAB Cc1ccc(-n2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)cc1Cl 22713163 JYIXPWZMQDVHGU-UHFFFAOYSA-N 476.857 7.371 0 40 JKAB Cc1c(-c2ccc(Br)cc2)nn(-c2ccc(F)cc2)c1-c1ccc(Br)cc1 22743584 BQDVYDJQMOTBPL-UHFFFAOYSA-N 486.182 7.179 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 22745891 DKIUFMAFEGFJQI-UHFFFAOYSA-N 487.972 5.363 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)c1 24842454 OLTWSLLGCRZEGT-QFIPXVFZSA-N 461.493 5.332 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1N[C@H](NC(=O)c1ccco1)C(=O)c1cccs1 27016368 RLTLLWOMFBPVHV-NRFANRHFSA-N 480.567 5.297 0 40 JKAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)cc1 27795781 WMUNVJNHUZOUTD-OAQYLSRUSA-N 467.591 5.164 0 40 JKAB CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@@H]3c3ccoc3)[C@]12C 31168366 KWAMDQVQFVBEAU-MNPDRJNNSA-N 450.575 5.418 0 40 JKAB biogenic,in-vitro Cc1ccc(-c2cc(-c3nnc(SCC(=O)NCCc4cccs4)o3)c3ccccc3n2)cc1 32810122 VVHZWPMSMOIYCU-UHFFFAOYSA-N 486.622 5.773 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)NCc2ccccc2)cc1 32950873 FEHXODAKLGLJNP-UHFFFAOYSA-N 476.623 5.479 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 33773955 KZIHLSXPGPHAHQ-UHFFFAOYSA-N 455.897 6.284 0 40 JKAB Fc1ccccc1N1CCN(c2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)CC1 35681895 HOWKMLDFNKVRAH-UHFFFAOYSA-N 451.505 5.418 0 40 JKAB FC(F)Oc1cccc(-c2nn(Cc3ccccn3)c(-c3cccc(OC(F)F)c3)c2Cl)c1 36611534 MLGSYAXHDCNWEM-UHFFFAOYSA-N 477.845 6.517 0 40 JKAB C/C(=C/C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)O 37019019 SHMJCXZVYZJGRN-RDQDRAATSA-N 453.347 5.082 0 40 JKAB FC(F)Oc1ccccc1/C=C1/CCCC2=C1N=C1N=CNN1[C@H]2c1ccccc1OC(F)F 38173334 MRZVVBDVUPJFGQ-MQGIHEMASA-N 472.442 5.670 0 40 JKAB CC(C)N(C[C@H]1CCCN(C(=O)CCc2ncc(-c3ccccc3F)o2)C1)C(=O)OC(C)(C)C 40152737 BXDGJXUIPRIWSS-IBGZPJMESA-N 473.589 5.297 0 40 JKAB COc1ccc(S[C@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 44839473 XFORLAQIUGFXHW-OAQYLSRUSA-N 476.642 5.118 0 40 JKAB COc1ccc(CCC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cccc(Cl)c4)c3)cc2)cc1 49422233 UEYMNPVHBDADMP-UHFFFAOYSA-N 488.975 5.417 0 40 JKAB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=C4/SC(=O)NC4=O)c3C)sc3c2CCCC3)cc1 59249434 LJJRLEHWJZNOMF-FYJGNVAPSA-N 491.638 5.919 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N3C(=O)[C@H]4CC[C@H](c5ccccc5)C[C@@H]4C3=O)cc2)cc1 101224451 KABJEZDXXNEIOY-YJYUAFMYSA-N 495.575 5.497 0 40 JKAB CCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118913330 OWNHVLJNXHRURU-NNJJVJDCSA-N 457.743 8.143 0 40 JKAB CSc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 138450921 XMMJJADJTGPUAI-WLGHQHAYSA-N 472.660 5.102 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 138617943 QGBNSSRWGDMKBP-VIFPVBQESA-N 488.154 5.010 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222669297 JFKMBCYKBBFBKL-MHZLTWQESA-N 493.047 5.440 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 222670916 CTDFMSZMSWKFEP-AREMUKBSSA-N 497.466 5.948 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c1 222744768 ZFHYEHBHFVURPL-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 222865794 HUURTJDXOIHMGY-MRXNPFEDSA-N 451.007 5.044 0 40 JKAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc2c(c1)CCC2 223180852 QOAMONHYLXOSSK-KRWDZBQOSA-N 469.006 5.145 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2ccc(OC(C)C)cc2)c1 223272086 KLQCLKCFCBYYEA-BWAHOGKJSA-N 462.615 5.364 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1Cc1ccncc1 223373069 BRYIPXFJIFEUFP-CLJLJLNGSA-N 453.615 5.116 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 223820811 YYFNSPHLIFQOTN-IBGZPJMESA-N 459.055 5.439 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1Cl 224109360 XVPZRIRFVMQXBG-AREMUKBSSA-N 463.021 5.357 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224120115 CQLWBQYDASHCFE-QHCPKHFHSA-N 459.055 6.059 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(OC)cc1 224226842 HXOWBSUXFYDGKU-AREMUKBSSA-N 466.622 5.029 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 224287452 NMONJELFKQWHOJ-MHZLTWQESA-N 477.048 5.666 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccc2ccccc2c1 224317347 AAYSYUFMGQKDRX-UHFFFAOYSA-N 486.999 6.043 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 224458137 KYGRXBNQHDDAIO-NRFANRHFSA-N 498.410 5.050 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1ccc(-c2ccccc2)cc1 224559046 GTZIUIBBUYXAJO-UHFFFAOYSA-N 481.548 5.990 0 40 JKAB Cc1cccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224706780 XFKHNELKSIKIKA-FQEVSTJZSA-N 473.082 5.997 0 40 JKAB O=C(NCc1ccccc1CN1CCCC1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 224792693 AHTHXEIEKIAKIW-UHFFFAOYSA-N 481.684 5.667 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C(C)C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224819059 OXKCUCCXEJCYFD-NDEPHWFRSA-N 486.656 5.662 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c1 224907226 VHXJYPHIUPXWCO-JWQCQUIFSA-N 458.562 5.506 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)ccc1Br 224919418 KUBCHFUTYYHTLE-GOTSBHOMSA-N 490.430 5.515 0 40 JKAB O=C(c1cc(Br)ccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225071103 XQJBXNJZCJYHCG-UHFFFAOYSA-N 469.810 5.650 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225304052 BZUPZFQDNCAXBD-ROUUACIJSA-N 493.475 6.002 0 40 JKAB FC(F)(F)c1cc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)ccc1Cl 225341171 VVOAXEKCKJBKKX-UHFFFAOYSA-N 473.800 6.885 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225546789 YKKXLTWSOCPTBQ-IBGZPJMESA-N 454.979 5.046 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1 225563731 YKGGTPSIYCIRDS-LEWJYISDSA-N 457.024 5.106 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225605628 DDGVPCGNAPSDPD-PGRDOPGGSA-N 479.448 5.711 0 40 JKAB COC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)ccc1OCC(C)C 225752144 AFTMSUQFTQPTBI-UHFFFAOYSA-N 464.389 6.265 0 40 JKAB S=C(Nc1nc(N2CCCCC2)cc(N2CCc3ccccc3C2)n1)NC1CCCCCC1 226010020 XGGSIMQOJRSUDO-UHFFFAOYSA-N 464.683 5.039 0 40 JKAB COc1cc(N)cc(Br)c1NC(=O)c1cccc2c(Br)cccc12 227146535 GVXHVTMBFHTHKD-UHFFFAOYSA-N 450.130 5.208 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)Cc5conc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 230402321 KGRUVADREYTUHF-JWKSFHFVSA-N 493.732 7.663 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3cccc4ccncc34)CC2)cc1NCc1ccccn1 257214392 CLUNPHHUTJLFMG-QHCPKHFHSA-N 464.613 6.035 0 40 JKAB C[C@]1(Cc2ccccc2)CCc2cc(C(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc2O1 257282654 OUQKQXIYAFGXCX-XMMPIXPASA-N 489.515 5.151 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccccc2)CCCN(C(=O)c2cccc(F)c2)C1 257286760 PMYAGXUKWLXXJQ-GDLZYMKVSA-N 474.576 5.176 0 40 JKAB CC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)CC1 260724302 YXJXKNRYBUREHJ-UXHICEINSA-N 452.672 5.139 0 40 JKAB COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1Cl 408555647 GTEJZKSIXXKMKH-QHCPKHFHSA-N 494.827 7.013 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1NC(=O)c1ccccc1C 408557887 OMFVJQDVGWPETF-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 408576365 STVSZOGCUDLUDG-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccc(C)c(C)c2)cc1 408646523 PRYREKHWDLTPCM-UHFFFAOYSA-N 474.557 5.559 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1 408659055 VLVNWINUSXZIRW-IBGZPJMESA-N 463.917 5.220 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2cccc(C)c2)cc1 408693673 BRINEPYOLFVGBC-UHFFFAOYSA-N 460.537 6.596 0 40 JKAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408695355 SEJGGKCRGYDWLC-VWLOTQADSA-N 460.555 5.437 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 408719944 HRLKUVSNHVOXQS-QKENHZOPSA-N 496.006 6.446 0 40 JKAB Cc1cccc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccc(Br)cc3)OC2=O)c1 408839008 LNZSDGIHJJMHJY-XSFVSMFZSA-N 462.299 5.321 0 40 JKAB Cc1cccc(COc2ccc(/C=C3\SC(=O)N(CCOc4ccc(F)cc4)C3=O)cc2)c1 409053563 ZROYSWLTPGJUHT-JLPGSUDCSA-N 463.530 5.828 0 40 JKAB O=C1S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1c1ccccc1Cl 409060467 VRHKDEFHOTUWGI-YVLHZVERSA-N 450.730 7.148 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409066876 XBXLPXOJKMUFKI-UHFFFAOYSA-N 490.603 6.424 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 409067755 ZIVHAZOAJSMOTM-UHFFFAOYSA-N 471.022 5.601 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1ccc(Cl)cc1 409112395 FZRCHQHHVLPBMQ-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB COc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)ccc1OCc1ccc(Cl)c(Cl)c1 409189285 ORVRYEFLFPAHGB-NVMNQCDNSA-N 466.346 5.225 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1C 409339352 ULJLOOPSWFHSDU-UHFFFAOYSA-N 452.624 5.162 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)cc1Cl 409360119 LBNSSMRDQFXREH-UHFFFAOYSA-N 450.992 5.080 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2C)c1 409408103 IPRYFAQSAFHJHG-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2cccc(F)c2)Cc2cc(-c3cncnc3)ccc21 643563343 RIHOBRMUZVNOOZ-UHFFFAOYSA-N 476.596 5.228 0 40 JKAB CN(Cc1ccccc1)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCC1)CCCCCO2 643579939 MARXPLKJCLZVTH-UHFFFAOYSA-N 482.668 6.467 0 40 JKAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)C3(c4cccc(C)c4)CCOCC3)CC2)cc1 2037846158 RZBYCYZLYFQGMX-UHFFFAOYSA-N 471.601 5.340 0 40 JKAB COc1ccccc1Cn1nc(-c2ccc(F)cc2OCC(=O)O)cc1-c1ccc(F)cc1 2037872746 JCBICWOHKVBPGB-UHFFFAOYSA-N 450.441 5.016 0 40 JKAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@]3(CCCN3Cc3ccc(/C=C/C(=O)O)cc3)CO[C@@H]21 2037873460 LZYPAFFIGIQGTD-GHNUCYOESA-N 463.574 5.076 0 40 JKAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1Br 674204 VIMBCJCDZOAGRE-UHFFFAOYSA-N 489.391 5.128 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3F)nc3sc(C)c(C)c3c2=O)c1 686595 OJUXYZCZGVZDMM-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB O=C(Nc1ccc(C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1)c1ccc(F)cc1 822806 OCMRRHUQNAFKBA-UHFFFAOYSA-N 456.448 5.700 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 875256 YWBYJHZGFSOXAT-UHFFFAOYSA-N 489.572 5.412 0 40 JKAB O=C1N[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 1251840 LCFQAVXMORLZAL-DBXWQHBBSA-N 499.272 5.357 0 40 JKAB O=C(CSc1nnc2c3c(-c4ccccc4)csc3ncn12)Nc1cccc2ccccc12 1327030 CJCMZQHZBMNBCZ-UHFFFAOYSA-N 467.579 5.890 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)NCc3ccccc3)cc2c1 1327193 WSHVPTGCCSJBCZ-UHFFFAOYSA-N 453.586 5.353 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1-c1ccc(C)cc1)C1(CCCC1)Cc1ccccc1-2 1770918 ZYFJJTBZNJMUFF-UHFFFAOYSA-N 458.671 7.248 0 40 JKAB COc1ccc(NC[C@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)cc1 1816435 YAHDHFIINGEXPF-NDEPHWFRSA-N 498.626 7.610 0 40 JKAB CCc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCc3c(F)cccc3Cl)cc2)cc1 2177229 ZFJKVVBSWHKCFP-NDEPHWFRSA-N 486.974 7.392 0 40 JKAB CCOC(=O)c1c(CNC2CCCCC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 2202297 BWCUXEQOGHQVCQ-UHFFFAOYSA-N 485.422 6.001 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)c1 2241529 RDRRBCFYVHBOIJ-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3ccc(Cl)cc3)c(=O)c(C)nn2-c2ccc(C)cc2)cc1 2332258 JGRLJCSRRUDBHN-UHFFFAOYSA-N 459.933 5.431 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2c(C)cc(Cl)cc2Cl)cc1 2335853 VAIIJNGBSVCZMF-UHFFFAOYSA-N 469.368 6.156 0 40 JKAB CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(-c2ccc(OC)cc2)o1 2616944 SCDZRLAUCZSXNC-UHFFFAOYSA-N 489.347 5.723 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1C 2634165 HZBVPWAWVDSWJI-LJQANCHMSA-N 460.603 5.535 0 40 JKAB CCOc1ccc(-c2nnc3c4cc5c(cc4n(Cc4cccc(C)c4)cc2-3)OCCO5)cc1 2693399 CKSBBOJIEIEFKE-UHFFFAOYSA-N 451.526 5.730 0 40 JKAB Clc1ccc(CCNc2nc3c(-c4cccc(Br)c4)nnn3c3ccccc23)cc1 2713102 CTEUVOFEIAJLBV-UHFFFAOYSA-N 478.781 6.015 0 40 JKAB S=C1N2N=C(c3ccccc3)SC2=N[C@H](c2ccc(Cl)cc2Cl)N1c1ccccc1 3067658 XQFAXUWELSHWOI-IBGZPJMESA-N 469.422 6.564 0 40 JKAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C(C)(C)C)cc3)nnc12 3364833 ODWUAHMLUJXGQE-UHFFFAOYSA-N 497.624 5.370 0 40 JKAB Cc1ccc(Nc2nnc(S[C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)s2)cc1 3375764 PEEFSQXBLAHNLD-QHCPKHFHSA-N 456.596 6.788 0 40 JKAB Cc1cc(Oc2ccccc2)nc(Oc2ccc(OCCOc3ccc(Br)cc3)nn2)n1 3628095 OEWYOIBAKNOWQJ-UHFFFAOYSA-N 495.333 5.380 0 40 JKAB CCCCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1 3652416 OXPVFABIWUJXCH-DEOSSOPVSA-N 464.587 5.259 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1cc(C)ccc1C)cn2Cc1ccccc1 8596177 UUXMGQBSESCWSM-UHFFFAOYSA-N 492.616 5.485 0 40 JKAB COc1cccc(C(=O)COC(=O)c2ccccc2C(=O)N(c2ccccc2)c2ccccc2)c1 8722518 KWNJTMDGGURSLO-UHFFFAOYSA-N 465.505 5.713 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n1C 8729206 TWQNEBKXUMHOAH-UHFFFAOYSA-N 452.599 5.383 0 40 JKAB O=C(c1ccccc1Br)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccco1 8738011 ADSVFDGJYSWCSR-SFHVURJKSA-N 474.152 5.796 0 40 JKAB COc1ccc(/C=C\[C@@]23N(Cc4ccccc4)C(=O)CN2c2ccccc2C3(C)C)cc1OC 8846638 SDUCAEPTPBGLDG-LXRCVAEPSA-N 454.570 5.254 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2cccc(C)c2)CC1=O 8871307 SQNNXGWVLNPICE-OAQYLSRUSA-N 455.558 5.343 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cc1Br 8895332 YEQILOVFXXUVSZ-UHFFFAOYSA-N 492.620 5.391 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CN3CCCC[C@H]3C)sc3c2CC[C@@H](C(C)(C)C)C3)c1 8918702 OYOSFXQMLGPBLC-WOJBJXKFSA-N 481.706 6.273 0 40 JKAB CCCCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 9007600 OQZQVVBLRPEWEC-XRKRLSELSA-N 454.614 7.405 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccc(F)cc4)CC3)cc2)cc1C 9063611 BFSORGRGFIHMCN-UHFFFAOYSA-N 495.620 5.094 0 40 JKAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc2ccccc2c1 9261368 NHMJCCOPGCMARV-UHFFFAOYSA-N 472.614 5.640 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccc(F)cc2)C[C@@H](c2ccccc2)N3)cc1 9303772 RZOWXLKGJXECKH-HOIUMKBESA-N 469.520 5.224 0 40 JKAB COc1cc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(C)cc2)cc(OC)c1 9308984 BDOXDJLSAOOJNZ-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)c(Cl)c3)n2-c2ccc(C)cc2)cc1 9309157 KAZGFBQSHQKJAB-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 9364198 RPXZWBSAWLIZNT-UHFFFAOYSA-N 453.376 5.136 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3C)c3ccccc23)c1 9391854 LPGQWQWXZOVTSK-UHFFFAOYSA-N 471.626 5.727 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)c1 9417416 RZMHEFMTYKYRNC-RBNVVWFDSA-N 477.586 5.222 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccc(F)cc5c(=O)c4[C@H]3c3ccccc3)sc2c1 9451108 DVYPVLSGLFXWCX-JOCHJYFZSA-N 456.498 5.854 0 40 JKAB CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3F)=NN12 9462127 ZGEZDAASSYUPML-OAQYLSRUSA-N 458.375 5.332 0 40 JKAB COc1cccc(NCc2nnc(S[C@H](C)C(=O)N3CCc4ccccc43)n2C2CCCCC2)c1 9469911 LKDWRIGSYZKEQX-LJQANCHMSA-N 491.661 5.474 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nc(-c3ccccc3Br)n[nH]2)c2ccccc2)c1 9512367 AGEHSDPLHVMATA-FQEVSTJZSA-N 495.402 5.715 0 40 JKAB COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)CCCc2ccccc2)c1 9518431 CWNWPFDXMGWHFW-UHFFFAOYSA-N 458.514 5.664 0 40 JKAB C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccc1 9526174 KPOLMUOTVAWRSX-LJQANCHMSA-N 456.571 5.089 0 40 JKAB COc1ccc(-c2nc(NC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)sc2C)cc1 9585669 YCMGXXMFUMXRDD-GOSISDBHSA-N 469.994 5.271 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1csc(-c2ccccc2)n1 9587137 SBDIXCSQGADILN-IBGZPJMESA-N 461.008 5.058 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N[C@@H](c1ccc(F)cc1)c1cccs1 9589189 PLUAYHLONINNBR-OZXSUGGESA-N 458.558 5.654 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1cccc(F)c1)Nc1cc(Cl)cc(Cl)c1 9599183 FVMLMVVRBVXLPA-UHFFFAOYSA-N 464.393 6.366 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)c2C)cc1 9640072 PRPRXCZZDWFLIK-UHFFFAOYSA-N 454.578 5.094 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)cc1C 9750005 AKIXSBJULAAWPY-UHFFFAOYSA-N 475.595 5.600 0 40 JKAB Cc1cc2oc(=O)cc(CSc3nnc4n(Cc5ccccc5)c(=O)c5ccccc5n34)c2cc1C 9947201 KVVYIXDVLDCBAB-UHFFFAOYSA-N 494.576 5.108 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 10110516 OYLHHZMIUOGRCU-UHFFFAOYSA-N 471.022 5.429 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)N(Cc1ccccc1)c1nc2ccccc2s1 10219032 VTAILYBVLVSXAA-UHFFFAOYSA-N 468.575 5.223 0 40 JKAB CCc1cc2c(=O)c(-c3nc(C)cs3)c(N)oc2cc1OCc1c(Cl)cccc1Cl 11867297 HCMAOBJYDWMZDF-UHFFFAOYSA-N 461.370 6.255 0 40 JKAB COc1ccc2nc(N3C(=O)/C(=C\c4ccc(Cl)cc4Cl)N=C3c3ccccc3)sc2c1 12371490 XRFBXEHWFKKITR-RGVLZGJSSA-N 480.376 6.446 0 40 JKAB COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 12420645 MMXRVDKVOINEFC-QSUCZNIZSA-N 468.553 5.381 0 40 JKAB biogenic,in-vitro COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cc4ccc(C)cc4nc3Cl)C2)cc1 12562772 AIQMGJRRHVAZMX-VWLOTQADSA-N 492.000 5.745 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)N2CCCC[C@@H]2CC)nnc1-c1cccnc1 12619882 WFSJPAIGWOKEEC-QFIPXVFZSA-N 463.651 5.337 0 40 JKAB C[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2F)n1-c1ccc(Cl)cc1)N(C)C 12644205 ZWZHFQLANNNVBF-QWHCGFSZSA-N 482.412 5.455 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1c(C)cc(C)cc1C)CC2 12770103 UHTXULIRHOXOBF-SANMLTNESA-N 450.604 5.277 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)Nc1ccc(C(C)(C)C)cc1 12784755 OMNIPLYPHGVUQP-LJQANCHMSA-N 471.630 5.805 0 40 JKAB Clc1ccc([C@@H](Sc2nnc(-c3cccnc3)n2Cc2ccco2)c2ccccc2)cc1 12807394 WXOMWZUVDOBSKZ-QHCPKHFHSA-N 458.974 6.517 0 40 JKAB COc1cccc([C@@H]2c3sc(=O)n(Cc4ccccc4)c3SC[C@@H]2C(=O)Nc2ccccc2)c1 12861517 WEWSTZYBRBPWNV-GOTSBHOMSA-N 488.634 5.459 0 40 JKAB CCCc1nc2ccc(NC(=O)CCC(=O)OCC)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1 13028233 WAIYLYSWDFQIFW-UHFFFAOYSA-N 497.595 5.346 0 40 JKAB CC[C@@H](NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1ccc(C)cc1 13075510 IJUWKYKHJKALRN-HYBUGGRVSA-N 495.668 5.621 0 40 JKAB C[C@H](NC(=O)[C@@H](C)Sc1nnc(Cc2cccs2)n1C)c1ccc(Cl)cc1Cl 13120634 VCPRSESXGGOSHQ-NWDGAFQWSA-N 455.436 5.132 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3Sc3ccccc3)c3ccccc3n2)o1 13142026 IRPZNPWPOJKXIC-UHFFFAOYSA-N 494.572 6.750 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(-c4cc5c(s4)CC[C@H](C)C5)o3)cs2)cc1 13164783 SLYIOFDPHIZNBY-HNNXBMFYSA-N 496.683 6.161 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2cccnc2)[C@@H]3c2ccc(OC)cc2)cc1 13303725 MJTQEFFFNIJORK-OXZUNVDTSA-N 453.542 5.536 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cc1cccs1 13497867 YAOZOOPJJRCXTK-RUZDIDTESA-N 482.671 5.580 0 40 JKAB COc1cc(OC)cc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13498252 AADJLGHCYUYSTM-MHZLTWQESA-N 492.641 5.450 0 40 JKAB Cc1nc(NC(=O)CSc2nc(COc3ccccc3)nc3sc4c(c23)CCCC4)sc1C 13502663 WWTWIEGNTVLNQA-UHFFFAOYSA-N 496.683 5.953 0 40 JKAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(OCc2ccccc2Cl)cc1 13684843 XNLWCKHZMZMIGI-NRFANRHFSA-N 464.949 5.080 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1ccc(Br)cc1 13804600 XGEFKBVLKSIEFY-UHFFFAOYSA-N 487.354 5.219 0 40 JKAB Fc1ccccc1Cn1nc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1 13960566 HKDWXOQVYDDFRY-UHFFFAOYSA-N 486.182 6.930 0 40 JKAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1cncc(Br)c1 14138477 JLXVKCVXVQAOAV-UHFFFAOYSA-N 450.130 5.139 0 40 JKAB O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc(-c2cccc(Cl)c2)o1 14277773 BESUDQZQCGRYBN-UHFFFAOYSA-N 483.738 7.967 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 14279405 CGRYFCLPBKYRKN-UHFFFAOYSA-N 499.998 5.473 0 40 JKAB Cn1c(Cl)cnc1CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1 14756967 ZYTCPMNENFGABD-UHFFFAOYSA-N 488.842 5.630 0 40 JKAB Cc1ccccc1NC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 15022074 DQYDLMYRGWJQEK-UHFFFAOYSA-N 496.079 8.161 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OC 16737329 BHMHYJCOHSLNDL-RUZDIDTESA-N 470.525 5.515 0 40 JKAB O=c1[nH]c2ccccc2c(-c2ccccc2)c1Sc1nnc(-c2ccccc2)n1C1CCCCC1 17015965 QTRVGEVHWOJMHI-UHFFFAOYSA-N 478.621 7.110 0 40 JKAB CCOc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)=O)C3)cc1 17307420 TUUULRGAEPSMIH-UHFFFAOYSA-N 477.611 5.580 0 40 JKAB O=C1[C@@H]2CC[C@@H](c3ccccc3)C[C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 18054070 YVSVXKPWJPJXJM-ZPMCFJSWSA-N 466.364 6.859 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2ccc(C)c(Cl)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19935975 BKZHGWPMCGXEAA-QHCPKHFHSA-N 472.994 5.048 0 40 JKAB Cc1cc(C)c(NC(=O)Cn2c(-c3ccccc3)nc3sc4c(c3c2=O)CCCC4)c(C)c1 19996478 AUNIRNMZDBDMQU-UHFFFAOYSA-N 457.599 5.568 0 40 JKAB Cc1ccsc1[C@@H]1c2c(C)nn(-c3ccccc3)c2N=C2N(Cc3ccccc3)c3ccccc3N21 21548907 JRGLNRODHPRJBX-MHZLTWQESA-N 487.632 7.168 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(C(C)C)cc2)CC1 21577423 ABYSPTDQFOUGRL-UHFFFAOYSA-N 487.069 5.039 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)c3)nc2c1 21595831 YVFDJPPROQWLFG-UHFFFAOYSA-N 456.586 7.205 0 40 JKAB COc1cc(NC(=O)c2cccc3c(Cl)cccc23)ccc1N1C(=O)c2ccccc2C1=O 22563459 AVGAJBVKZQBUOQ-UHFFFAOYSA-N 456.885 5.555 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=S)Nc2cc(Cl)ccc2Oc2ccccc2)CC1 22708112 WOIFVFDDOGOZIP-UHFFFAOYSA-N 472.441 6.613 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cccc(Cl)c4Cl)cc3n2)cc1 22709895 HYQPNOBDIRWRJW-UHFFFAOYSA-N 473.791 6.976 0 40 JKAB CCc1ccc(CN(C)C(=O)NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)cc1 26309576 QHFIIGLUSPGXSH-UHFFFAOYSA-N 455.602 5.380 0 40 JKAB CC(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc(SCc4cn5ccccc5n4)cc3)CC2)cc1 29083233 FYXHXOCWYYSFLW-UHFFFAOYSA-N 498.652 5.348 0 40 JKAB CCN(CC)[P@@]1(=Nc2ccc(OC)cc2)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C 32693778 NYESGWJDSWMYGF-FUQTXHIOSA-N 451.555 6.270 0 40 JKAB Cc1oc2cc(OCC(=O)Nc3ccc4c(c3)OCCCO4)ccc2c(=O)c1Oc1ccccc1 32765096 YVDLVAXHSTWONE-UHFFFAOYSA-N 473.481 5.073 0 40 JKAB Cc1ccc(-c2ccc(SCc3nc(-c4ccc(F)c(Br)c4)no3)nn2)cc1C 32951361 VJLPMYNOMPFYLB-UHFFFAOYSA-N 471.355 6.004 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)c1 33000801 GQGVBWSMKSZONR-UHFFFAOYSA-N 465.575 6.035 0 40 JKAB Nc1c(C(=O)c2ccc(F)cc2)sc(Nc2ccc(F)cc2)c1S(=O)(=O)c1ccccc1 33058280 GZLDVDYOURHGPF-UHFFFAOYSA-N 470.522 5.416 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccccc2F)nc2c(-c3ccccc3)cn(C)c2c1=O 33114515 HFANGKHETVPXIA-UHFFFAOYSA-N 478.593 5.318 0 40 JKAB Cc1oc(-c2ccccc2)nc1CSc1nc(O)c2c(n1)CCN(Cc1ccc(Cl)cc1)C2 33287184 XZOVKHMEMVFEQE-UHFFFAOYSA-N 479.005 5.650 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccco4)sc3c2)cc1C 33320698 UBOMQSKALJGAIK-UHFFFAOYSA-N 466.588 5.559 0 40 JKAB COc1ccc([C@@H]2N(C)C(=O)c3ccccc3O[P@@]2(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1 33763638 AHKNBUGWCMATPY-GMWXTNTRSA-N 499.328 5.826 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4F)C3=O)o2)cc1 34689492 XERDLFULGIYYPL-ODLFYWEKSA-N 486.521 5.692 0 40 JKAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@H]12 34800008 AXAFXBOWUJFOJU-JYFHCDHNSA-N 459.981 5.158 0 40 JKAB CC[C@@H]1CCc2c(c(-c3cc(OC)c(OC)c(OC)c3)nc3c(-c4ccc(Cl)cc4)cnn23)C1 35325365 YHNYOMGIKUBEJV-MRXNPFEDSA-N 477.992 6.257 0 40 JKAB COc1cc2c(cc1OC)CN(C(=O)CCn1ccc3ccc(OCc4ccccc4)cc31)CC2 41128032 UCCGLAQVZAXORG-UHFFFAOYSA-N 470.569 5.213 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 44885651 DMBYUTFTIQYIQB-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 57333660 CVZKYIGHKUJISD-UHFFFAOYSA-N 465.358 5.084 0 40 JKAB CCc1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 57486951 ISROXHZENQSMMQ-UHFFFAOYSA-N 456.424 5.305 0 40 JKAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 59502179 HBZSSNPUQQPBOO-UHFFFAOYSA-N 459.716 5.547 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCc3ccc(F)c(Cl)c3)nc3ccsc3c2=O)c(C)c1 67217383 MSXVGVHPKKZEDS-UHFFFAOYSA-N 488.009 5.265 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)c(Cl)c1 67689383 XAAOICVBIJEVNS-UHFFFAOYSA-N 484.408 5.791 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(OC)c(Cl)c2)cc1 71328025 KWJQWVPWQLQDRP-UHFFFAOYSA-N 474.026 5.837 0 40 JKAB O=C1CCc2cc(Oc3nc(-c4ccccn4)nc4scc(-c5ccccc5)c34)ccc2N1 72235958 VASIGBXRPKPLFO-UHFFFAOYSA-N 450.523 6.097 0 40 JKAB Cc1ccc(C(=O)[C@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)c2ccccc2)cc1 100150333 HFOMDZFZZQCRJR-NYMACZPPSA-N 475.338 5.532 0 40 JKAB O=C1/C(=C\Nc2ccc(Cl)cc2)c2ccccc2C(=O)N1c1cc(Cl)ccc1N1CCOCC1 105810379 UQUXMDRSYGWUGH-JWGURIENSA-N 494.378 5.470 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCc1ccccc1 106688943 GWIOJTPWIYQIBS-UCQKPKSFSA-N 497.975 6.693 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(F)cc1 106708140 DHPRPGVCIVKRJL-OYKKKHCWSA-N 463.530 5.958 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 106721467 FBPLHQWFGFTINX-UUYOSTAYSA-N 488.367 6.948 0 40 JKAB CC(C)C/C=C/C(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 123319775 YGYAZLJSDLJTFP-WMJUULCTSA-N 496.820 9.542 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 222628902 LHOHFQRRPHOMRB-AREMUKBSSA-N 497.466 5.948 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 222783921 NKMPYQRMOUYHFR-JOCHJYFZSA-N 465.421 5.321 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223271973 VYZUGNZTEMGBDB-LJQANCHMSA-N 471.812 5.196 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 223327325 VWZJICSMLVWDTN-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 223376726 GEOWAHDFDAHRDH-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccccc1OC)c1ccccc1 223415846 CAQJGGINYMFLOX-AREMUKBSSA-N 464.993 5.535 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 223422391 RAPXTGSBPSXYGF-CQSZACIVSA-N 473.803 5.662 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)cc1 223430489 HAFLYLIACQNYOY-CLJLJLNGSA-N 454.599 5.362 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)ccc1Cl 223473077 RYPCVTFBDVKTJL-RPWUZVMVSA-N 460.006 5.402 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 223637530 AXNMOWGCKINYSB-AREMUKBSSA-N 497.466 5.929 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 223773657 XFZUBPHDYQTGDY-JWQCQUIFSA-N 475.017 6.020 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223888881 URBLDRUPCLSSAO-DQEYMECFSA-N 492.023 5.908 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 223922068 WGHADVBOQVGPMV-ZDUSSCGKSA-N 459.826 5.292 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 223949302 KMCATUSBUQPWRD-UHFFFAOYSA-N 480.630 5.174 0 40 JKAB Cc1ccc(Nc2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)cn2)cc1 224024089 JRAUVYJMFZEEDO-UHFFFAOYSA-N 467.038 5.822 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 224200433 CDCKXSSZNZWIIT-XMMPIXPASA-N 473.082 5.748 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1C(=O)N1CCCCCC1 224327678 SBACGLPHJYPNPS-UHFFFAOYSA-N 494.638 6.125 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1 224387206 VVODHTWFWUHNSH-RRPNLBNLSA-N 497.620 6.429 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224428116 KHLMHCKMFVVLID-SANMLTNESA-N 497.466 6.459 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 224466625 PTMBHYXINQFWNH-JOCHJYFZSA-N 473.400 5.469 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 224475289 SJMYCJIOYAAOOS-NRFANRHFSA-N 479.448 5.613 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 224526110 PSMHWJRUPAQRHJ-HSZRJFAPSA-N 477.432 5.547 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 224526906 YFZVZZUOBHLCDA-HSZRJFAPSA-N 491.459 5.855 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 224614708 HAARSSGGGUCMFD-INIZCTEOSA-N 453.435 5.169 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccc2ccccc2c1 224687719 NCWJCMWHGLFTJC-UHFFFAOYSA-N 473.598 5.011 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224822769 FQXBMKFNYVXMLM-UHFFFAOYSA-N 472.994 5.120 0 40 JKAB COc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224837168 PONQGWFCSVLINE-LJAQVGFWSA-N 484.640 5.245 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224867884 FWSIXGDCBFMMEU-GDLZYMKVSA-N 468.641 5.545 0 40 JKAB CCn1c(=O)sc2cc(NC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)ccc21 225075830 KIKZNZFDCSPTSP-UHFFFAOYSA-N 455.004 6.281 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1C 225151501 ZRXHRAMHTFNVHU-IZZNHLLZSA-N 482.613 5.101 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225156475 RDSBNEKOFGFISF-DEOSSOPVSA-N 491.072 5.969 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc3c4c(cccc24)CC3)cc1OC 225203020 ACTIZKZJMFSTMC-KQWNVCNZSA-N 484.577 5.427 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2cccc(Cl)c2)cc1 225244505 ZVDZHAWVXHQWLK-JCMHNJIXSA-N 454.979 5.062 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225271665 ANVWIUKFXYQHOK-QZTJIDSGSA-N 493.475 6.002 0 40 JKAB COc1cc(CNC(=S)Nc2ccc(CSc3ccccc3)cc2)ccc1OC(C)C 225531138 SVACKPJLEPCJND-UHFFFAOYSA-N 452.645 6.261 0 40 JKAB C[C@@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)C1 225579768 YTARHNACXCASQE-HXUWFJFHSA-N 457.014 5.138 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 225638706 PWJNUTDMCLOXAY-VGOFRKELSA-N 465.034 5.434 0 40 JKAB COc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)c1 225664552 MTOBSZBRXGIRNB-GOSISDBHSA-N 463.043 5.163 0 40 JKAB COc1ccc2c(c1)CCC[C@@H]2NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225704686 ROXZIHRDXHDQFS-SANMLTNESA-N 472.654 6.588 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 225710367 ZPZLYWXNPVCMNU-JPYJTQIMSA-N 463.449 5.957 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)N[C@H](C)CC)cc1 225742187 TVPLDPWPYXILQN-HXOBKFHXSA-N 479.448 5.657 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 225746401 QHZOXTHHQBSRRL-BCHFMIIMSA-N 499.482 6.801 0 40 JKAB Cc1cccc(-c2noc(CNC(=S)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)n2)c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c1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1NC(=O)c1cccc(Cl)c1 408553336 VFKNIXTUGGCTKU-UHFFFAOYSA-N 466.946 5.555 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(Cl)cc2)cc1 408574717 DBKDKTLDDAIJCL-UHFFFAOYSA-N 495.366 5.472 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccccc2Oc2ccccc2)S(=O)(=O)c2ccccc2)cc1 408596686 XLYSIBAAUXJYBG-UHFFFAOYSA-N 486.593 5.617 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)c2)o1 408599727 JRGZWTFKQDBSCK-UHFFFAOYSA-N 487.122 6.168 0 40 JKAB COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)ccc1OCc1ccc(Cl)c(Cl)c1 408632083 NQQAMTHGPDHMJD-NVMNQCDNSA-N 467.330 5.490 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H](C)C=CC[C@H]2C1=O 408655332 ROKQDLAQBGGRRW-SPRUFDBQSA-N 499.394 5.209 0 40 JKAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1 408662245 XNLGVWVQBCXSNN-RZJBWQBDSA-N 499.394 5.128 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccccc2C(F)(F)F)cc1 408677102 PZPHYAJTCNLNAM-UHFFFAOYSA-N 452.432 5.845 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(C)cc3)nc2-c2ccc(Br)cc2)cc1 408694970 NACINWJJEQJHOS-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3cccc(C)c3)n(-c3ccc(Br)cc3)n2)cc1 408695835 SZHZTVIPLCHPLA-UHFFFAOYSA-N 477.362 5.656 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nn2-c2ccccc2C)cc1 408698869 SKJDBLYJRMZBMI-UHFFFAOYSA-N 490.357 5.353 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccccc4)c(Br)c3)S2)cc1 408779841 MAEBJWJGUFJSDL-GJFKPFFXSA-N 495.442 6.190 0 40 JKAB O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 409000189 DZFCWBGUYRFWJK-MUUNZHRXSA-N 462.549 6.056 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O 409010275 BOVBGWZPLDUORS-SGEFVQMOSA-N 498.359 5.699 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Cl 409014510 PYARZTRTSWLPCJ-JFENUBAZSA-N 462.930 5.331 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccccc1 409083558 SWEAYZYCKWMMOP-QNGOZBTKSA-N 485.447 5.761 0 40 JKAB O=C1Nc2ccccc2S/C1=C\c1cn(Cc2ccc(Br)cc2)c2ccccc12 409101490 UGYMDAXKXSEBDH-QRVIBDJDSA-N 461.384 6.537 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(F)cc1 409112007 JQOXUMDCAQKFOC-UHFFFAOYSA-N 477.963 7.861 0 40 JKAB Clc1ccc(COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Br)cc1 409117586 PIAFKXBSAZVNMK-UHFFFAOYSA-N 494.816 8.086 0 40 JKAB O=C(OCc1ccccc1)c1cccc(N2C(=O)c3ccc(C(=O)OCc4ccccc4)cc3C2=O)c1 409180671 ZAUOZUZNKZLJTP-UHFFFAOYSA-N 491.499 5.201 0 40 JKAB O=S(=O)(c1nc(-c2ccccc2)oc1-c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 585152353 SKCQAOJORXNPGO-UHFFFAOYSA-N 494.016 5.169 0 40 JKAB COc1cc(OCC(=O)O)c(-c2cc(-c3cccc(F)c3)n(CCc3ccccc3)n2)cc1OC 585265149 WTFOWAZCLNHWFD-UHFFFAOYSA-N 476.504 5.080 0 40 JKAB COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)CC4CC4)CC3)C2)cc1 643570399 CVLAWBJIULNPLR-UHFFFAOYSA-N 490.688 5.712 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(Cl)c1Cl 628892 NMFKVZOZNJCJIL-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB O=C(CSc1nnc(Cn2nnc3ccccc32)n1-c1cccc(C(F)(F)F)c1)c1ccccc1 642497 ULRREIWAFFZAPM-UHFFFAOYSA-N 494.502 5.054 0 40 JKAB COc1ccc([C@H]2[C@H](Oc3ccc(Cl)cc3C)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 720651 BSTZDIIXUGXFCU-GOTSBHOMSA-N 491.893 6.220 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1 925557 MFMPRFOEZZMYRS-UHFFFAOYSA-N 496.654 5.287 0 40 JKAB COc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)c3ccco3)c3ccccc3)C[C@@H]2C)cc1 985129 RVOSQGSTJXRWIC-RXFWQSSRSA-N 466.537 6.115 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(CCc1ccccc1)C(=O)c1cccs1 1333458 XSBZVGOBRHSZDM-HSZRJFAPSA-N 452.645 5.685 0 40 JKAB COc1cc(CN(Cc2cc3cc(C)ccc3nc2Cl)C(=O)C2CCC2)cc(OC)c1OC 1339462 WHSCBBXENHKJJS-UHFFFAOYSA-N 468.981 5.551 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O 1438186 KZFTUUFSNZZBHJ-UHFFFAOYSA-N 461.304 6.200 0 40 JKAB Clc1cccc(Cl)c1C(Nc1nc2ccccc2s1)Nc1nc2ccccc2s1 1583574 VSQHCEWKCCCUDR-UHFFFAOYSA-N 457.411 7.436 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)c(Cl)c2)c2ccc(OC(=O)c3ccccc3)cc12 1792346 FGOANSWMPGQCAI-UHFFFAOYSA-N 463.917 5.997 0 40 JKAB Cc1ccc(-c2cc(C(=O)Oc3ccc(C)cc3-n3nc4ccccc4n3)c3ccccc3n2)cc1 1833425 IWLNRPZNFBBNFP-UHFFFAOYSA-N 470.532 6.472 0 40 JKAB CCOC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccc(CC)cc3)cc12 2184762 ASLOOFKVUZLSTK-UHFFFAOYSA-N 466.353 5.044 0 40 JKAB CC1(C)Cc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)CO1 2196698 VXHDFKMKHVLBIU-UHFFFAOYSA-N 497.041 5.927 0 40 JKAB CCOc1ccc(-c2c3c(nc4sc(C(=O)NCc5ccccc5)c(N)c24)CCCC3)cc1 2214808 DLUUAVSHPCQINL-UHFFFAOYSA-N 457.599 5.753 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2C)N2NC=NC2=N3)cc1 2216963 ZNGHGEYZPPTOMR-RPBOFIJWSA-N 484.943 5.239 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3N2)cc1 2217099 SMMKBMOEFISEMA-SJLPKXTDSA-N 468.401 6.123 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1cccc2c(Br)cccc12 2231358 FAEXADVEBNTVQY-UHFFFAOYSA-N 468.420 5.719 0 40 JKAB CSc1nc2n(n1)[C@H](c1cccs1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccccc1 2255873 SJFKILHMGXXOPB-RTWAWAEBSA-N 465.003 6.275 0 40 JKAB CCc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Cl)cc4)nc3c2Cl)cc1 2304255 YJMHUIYPHRDJJS-UHFFFAOYSA-N 479.289 6.537 0 40 JKAB COc1ccc2c(-c3cc4ccc(OCc5ccc(Cl)c(Cl)c5)cc4oc3=O)cc(=O)oc2c1 2350521 OVPYVKNYPKZLBH-UHFFFAOYSA-N 495.314 6.461 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3sc4c(c23)CCCC4)c(C)c1 2354453 GWUNOSBUEHJMRS-UHFFFAOYSA-N 459.640 6.585 0 40 JKAB CC(C)CCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2396239 CZUWVKFCNZFAGA-ANHUGMMASA-N 478.617 7.653 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2ccccc2Cl)cc1 2444345 NIYNBTWGADUKHU-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB Cc1c(Br)c(C)c(Br)c(OC(=O)c2ccc(Cl)cc2)c1Br 2534622 QZPLJNHCVKVRSA-UHFFFAOYSA-N 497.408 6.464 0 40 JKAB O=C(Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccc(F)cc1)c1cc(Cl)nc(Cl)c1 2576678 VCFDSIGIYXGVSK-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1-c1ccncc1 2617824 OHRUSWBKTVFQOL-LJQANCHMSA-N 465.582 5.910 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)Nc1cccnc1Cl 2621514 OYNJUIHMNCSRKF-UHFFFAOYSA-N 486.384 5.279 0 40 JKAB COC(=O)c1ccc(CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2c(C)cc(C)cc2C)o1 2643510 ZWODKZIWOXVIGF-UHFFFAOYSA-N 481.492 5.406 0 40 JKAB O=C(/C=C/c1cccc(Cl)c1Cl)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1 2669424 FGMUYIZAWMXUJX-FNORWQNLSA-N 458.197 6.999 0 40 JKAB COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)cc2)c2cccc(Oc3ccccc3)c2)cc1 2696694 MUIKPVVDZQNCCC-UHFFFAOYSA-N 482.536 5.355 0 40 JKAB COc1ccc2[nH]c(C)c(CCN(Cc3cccnc3)C(=S)Nc3cc(C)ccc3C)c2c1 2722545 PAEBLNFORCGYIT-UHFFFAOYSA-N 458.631 5.938 0 40 JKAB CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(NS(C)(=O)=O)c(O)c2)c(C(C)(C)CC)c1 3146728 WLGSGVFPIUNWAM-UHFFFAOYSA-N 476.639 5.156 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1 3219689 GEFPGPWBRHGALF-UHFFFAOYSA-N 498.991 6.806 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1ccc2c(c1)OCCO2 3267277 JEDZJBUAUMODSD-OAQYLSRUSA-N 457.404 5.013 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3 3303457 VLRRJHZKNHQNJQ-UHFFFAOYSA-N 489.666 5.733 0 40 JKAB CC(C)(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 3319569 IYQIFZGJOGEEMC-UHFFFAOYSA-N 478.017 6.067 0 40 JKAB CCOC(=O)Nc1ccc2c(COC(=O)c3cc(-c4ccco4)nc4ccccc34)cc(=O)oc2c1 3347958 XAKUHPHLZSGCAW-UHFFFAOYSA-N 484.464 5.527 0 40 JKAB Brc1ccc(SCc2nc(NCc3ccccc3)c3c4c(sc3n2)CCCC4)cc1 3369129 CLPGWPVKOIOLIZ-UHFFFAOYSA-N 496.499 7.237 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(Cl)ccc2OC)c1 3422848 SDWRXNAWVCXFCI-UHFFFAOYSA-N 479.385 5.470 0 40 JKAB CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Br)c2)nc1C 3643182 MNSWKKXXUDOBEM-SFHVURJKSA-N 495.354 5.273 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1 4166095 PGOYMURMZNDHNS-BSFYVEDMSA-N 472.710 6.206 0 40 JKAB biogenic,in-vitro CCCCCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 4536322 FPBODWXATDKICU-SKKSLJNBSA-N 484.809 9.520 0 40 JKAB COc1cc2c(c(OC)c1OC)-c1ccc(SCc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 5203259 GBYSTLGOMHZCPZ-QFIPXVFZSA-N 491.609 5.155 0 40 JKAB O=C(Nc1ccc(C(=O)OC[C@@H]2CCCN3CCCC[C@H]23)cc1)c1cccc(Br)c1 8456313 VCPJOSLAPPPDGI-SIKLNZKXSA-N 471.395 5.123 0 40 JKAB O=C(c1c(-c2ccccc2)nc2n(Cc3ccccc3)c3ccccc3n12)C(Cl)(Cl)Cl 8694322 HFWDSAWDGDAWPM-UHFFFAOYSA-N 468.771 6.557 0 40 JKAB Brc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3C3CC3)o2)cc1 8733919 MXOXQXXFOJCFHE-UHFFFAOYSA-N 460.382 5.446 0 40 JKAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccccc2)c2cc(Cl)ccc23)cc1 8756984 PPKAZRCDXQSPKM-UHFFFAOYSA-N 463.950 5.070 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)N(c4ccc(OC)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789059 OYDYUNXWGOFPMH-BTYSJIOQSA-N 465.553 5.568 0 40 JKAB biogenic Cc1cc(C)cc(-c2nc3cc(NC(=O)c4ccccc4I)ccc3o2)c1 8832090 GYEMNALYETZFIL-UHFFFAOYSA-N 468.294 5.969 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@@H]2c2cccc(OC)c2)cc1 8845516 QUURUQKUWBTENJ-MHZLTWQESA-N 483.568 5.204 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 8898466 LFPVLHAUTRUYFV-MRXNPFEDSA-N 482.447 6.108 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)c3)nc2c1 8899532 HGMBSWMFGZYTAZ-UHFFFAOYSA-N 489.786 7.398 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 8901162 NRRBVYINDBDWQF-VMPITWQZSA-N 495.328 7.524 0 40 JKAB COCCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nnc1-c1cccc(C)c1 8943124 STUIUKPALQYVCB-UHFFFAOYSA-N 484.931 5.303 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC(=O)c3ccccc3)cc2)cc1 9007515 KISFZTWXNDBLOE-XRKRLSELSA-N 460.533 6.457 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9008135 LQFNSJNCGZXHES-LMSSTIIKSA-N 491.031 7.550 0 40 JKAB CC(C)(C)c1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9046464 AUBIYKNMBZMNOR-ZCYQVOJMSA-N 451.397 7.533 0 40 JKAB CC1=C(CC(=O)Nc2cc(C)ccc2O)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 9053529 LLYMVXZURBABIF-WPYWOZHJSA-N 461.558 5.934 0 40 JKAB COc1cccc(OCc2cc([C@H]3Nc4ccccc4C(=O)N3c3ccccc3)ccc2OC)c1 9076085 RKFHDQQVAYSFMD-NDEPHWFRSA-N 466.537 6.054 0 40 JKAB COc1ccc(-c2nc3c(c(SCc4ccccc4C)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116480 TZNWAPRUUOJSDT-UHFFFAOYSA-N 471.582 5.645 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OC 9240452 TVKSPRNQXJBKPV-DEOSSOPVSA-N 490.943 5.303 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1 9281728 DZXBWHHNUMFUAA-AREMUKBSSA-N 470.532 6.163 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2ccccc2Cl)cc1 9295384 PLCVYJVWHOTTOF-DHIUTWEWSA-N 492.004 5.217 0 40 JKAB COc1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2cccc(Cl)c2)cc1OC 9328051 VFDUXRPDTGZMFO-UHFFFAOYSA-N 451.931 5.851 0 40 JKAB CCOc1ccc(-c2cc(NC(=O)COCc3cc(-c4cccs4)on3)on2)cc1OCC 9436436 OSBGDEXWVUZXGA-UHFFFAOYSA-N 469.519 5.011 0 40 JKAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1 9445403 ZECVVSKTKADFRW-SFHVURJKSA-N 475.570 5.310 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(C3CC3)n2C2CC2)cs1)c1c(C)cc(C)cc1Cl 9494576 NNPNSJZHZXLZKQ-UHFFFAOYSA-N 474.055 6.194 0 40 JKAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(-c2nc3ccccc3s2)s1 9594709 ZNWWQFIHCPFZEH-UHFFFAOYSA-N 461.490 5.153 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccnn1C1CCCC1 9672541 IVCUJRSHLHKOHH-UHFFFAOYSA-N 450.593 5.038 0 40 JKAB CCOc1ccc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1 9679192 FYTKGPLKTOHMKQ-RUZDIDTESA-N 488.385 6.296 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 9711852 CQVUXKRPIPOWOE-LLVKDONJSA-N 454.499 5.359 0 40 JKAB CC(=O)N[C@H](C)C(=O)N(c1ccc(C)cc1)C1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1 9724564 KJIFQQCXYHSCRC-HSZRJFAPSA-N 497.639 5.071 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(NCc2ccco2)s1)c1ccc(-c2ccccc2)cc1 9789338 JXMJIYIYMDACEL-MRXNPFEDSA-N 450.589 5.380 0 40 JKAB Cc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccccc23)c1 9829928 JBGLJLLASBJJBI-UHFFFAOYSA-N 457.559 5.088 0 40 JKAB COc1ccc(OCCCSCC(=O)Nc2ccc(Br)cc2Br)cc1 9882690 KWFCHIXCZYHOGN-UHFFFAOYSA-N 489.229 5.361 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@H](C)C(=O)Nc3ccc(C)cc3C)n2)cc1 9908098 ZXHIZMXMSKEADM-OAQYLSRUSA-N 481.604 6.032 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc2C)cc1C 10112005 HZRWZTSAVRODGQ-NRFANRHFSA-N 478.658 6.201 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc2c(c1)CCC2 10217311 BUGLAURCRUJGTK-UHFFFAOYSA-N 495.004 5.371 0 40 JKAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C 10301491 WZPCRTHZUCRZOR-UHFFFAOYSA-N 488.993 5.099 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccccc1)Cc1ccccc1)S(C)(=O)=O 10359724 YKARJISBZCWPSM-UHFFFAOYSA-N 485.049 5.424 0 40 JKAB CCCn1c(NC(=O)c2cc(-c3cccnc3)nc3c2cnn3Cc2ccco2)nc2ccccc21 10392979 NSLNLNBMADYMDS-UHFFFAOYSA-N 477.528 5.147 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1 12105660 YCOXQRFUFFBSDX-UHFFFAOYSA-N 493.430 5.660 0 40 JKAB O=C(NCc1ccccc1Cn1ccnc1)c1ccccc1CSc1nc2ccccc2o1 12535489 FBTVVWQRMGQJTI-UHFFFAOYSA-N 454.555 5.295 0 40 JKAB COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cccs1 12538362 WWKZXKMHDWYPBY-GFCCVEGCSA-N 490.532 5.541 0 40 JKAB O=C(c1cccc(Cl)c1)N(Cc1ccccc1Cl)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12645550 QCTWPLTXBFRNRB-UHFFFAOYSA-N 481.335 5.406 0 40 JKAB O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1ccccc1SCc1cscn1 12821801 SPEKOPHGZVXNFA-UHFFFAOYSA-N 450.560 6.297 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)N3CCN(c4ccccc4)CC3)cc12 13075364 AXKWKDMJWTWXFP-UHFFFAOYSA-N 470.520 5.377 0 40 JKAB O=C(CSc1nnc(NCc2ccco2)s1)N1c2ccccc2OC[C@H]1c1ccccc1 13127945 VPOKIPHUAIZDDU-IBGZPJMESA-N 464.572 5.002 0 40 JKAB COc1cccc(-n2c(SCCOc3cccc(Br)c3)nc3ccccc3c2=O)c1 13141994 AKJGGFYXSNBMJO-UHFFFAOYSA-N 483.387 5.328 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 13388589 XMDUNKNGHYJHAD-UHFFFAOYSA-N 460.914 5.449 0 40 JKAB C[C@H]1CCc2cc(F)ccc2N1C(=O)CSc1ncc(-c2ccc(Cl)cc2)n1C1CCCC1 13562263 DWKFOFJDUVXMCF-KRWDZBQOSA-N 484.040 6.918 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OC(=O)c1ccccc1 13924408 DQDMKZVUVPNUTO-UYRXBGFRSA-N 478.298 5.021 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1 14129458 JZSBUBSHBUFNGA-MOPGFXCFSA-N 468.022 5.208 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 14155705 GPUTXIGSMBDNDU-UHFFFAOYSA-N 450.604 6.008 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3o2)c(O)c1 14270150 ORFCEEHSCBCCQC-UHFFFAOYSA-N 467.934 5.298 0 40 JKAB CCCOc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1 14272017 CVPSCZINGGGDDY-UHFFFAOYSA-N 457.382 7.311 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4)nc3c2)c(F)c1F 14272605 LAFMMSOGFRNRKP-UHFFFAOYSA-N 450.775 5.966 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1Cl 14275798 SIZVBXFWYBKIAM-UHFFFAOYSA-N 478.021 5.941 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)ccc1NC(=O)c1ccccc1Cl 14276091 GSSBACRGUOVSHA-UHFFFAOYSA-N 482.005 5.851 0 40 JKAB CCCCOc1cccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)c1 14278593 FFTKCSYFRXCTCG-UHFFFAOYSA-N 485.632 6.315 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1OCC 14405134 XYRZRSSKXNYNKQ-UHFFFAOYSA-N 498.583 5.791 0 40 JKAB COC(=O)c1ccc([C@H]2CC(=O)Nc3sc(C(=O)Nc4cccc(C(F)(F)F)c4)c(C)c32)cc1 15106771 MYCUXXYXEDPRQS-QGZVFWFLSA-N 488.487 5.588 0 40 JKAB COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2)cc1OC 15778220 NZSPCAPCGIZLEU-QFIPXVFZSA-N 478.614 5.260 0 40 JKAB COc1cc(CNc2ccccc2F)cc(Br)c1OCc1ccc(Cl)cc1Cl 16195619 GNEWXFVOJGQRBH-UHFFFAOYSA-N 485.180 7.095 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNCc2ccc3c(c2)OCO3)c(Cl)c1 16431130 WZSQSVAFCHFQSR-UHFFFAOYSA-N 495.200 6.353 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)c(Cl)c1 16713431 PZZMUYHSIBKPPB-UHFFFAOYSA-N 488.034 5.717 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)Nc1ccc(OC(F)F)cc1 16805968 SFXMJCQXOQCXHY-UHFFFAOYSA-N 476.288 5.288 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccc(Cl)cc1 16890341 AZSNTCULVFHSIG-QHCPKHFHSA-N 476.363 6.200 0 40 JKAB C[C@@H]1Oc2ccc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)cc2NC1=O 19796549 QOKXYRHCBAWTTB-INIZCTEOSA-N 455.539 5.300 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccncc2)cc1 19823300 DQINAVVPMRTEOH-UHFFFAOYSA-N 457.386 6.327 0 40 JKAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1 20023106 SKLJEKVGQJKPMV-INIZCTEOSA-N 491.034 5.119 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2)c2ccc(C)cc2)cc1 20107992 WLIZZOXMWRKDNQ-HXUWFJFHSA-N 468.644 5.098 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1ccc(OC)c(COc2ccccc2C2CCCCC2)c1 20111669 TWZXUEVPHWTFOI-WJOKGBTCSA-N 496.651 7.047 0 40 JKAB biogenic CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)c1 20152722 VGJAJXYFWDFJMW-UHFFFAOYSA-N 458.967 5.398 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1 20152875 QIFFOFDTVDKTSP-UHFFFAOYSA-N 458.967 5.398 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nc2c1 20353343 DMCJNJDMUNXPST-CVDFKLHSSA-N 490.028 7.188 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccccc3)C2)cc1 20491373 QNOOUJXNHXMFRN-UIOOFZCWSA-N 496.636 5.790 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl 20561980 KTMDCETZGRUSIL-QGZVFWFLSA-N 498.073 5.389 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3ccccc3Cl)CC2)N=C1c1ccc(OC)cc1 20578288 XHTAGOSNZZYQSD-UHFFFAOYSA-N 456.999 5.327 0 40 JKAB CC[C@H]1CCc2c(sc3nc(SCc4cccc(C(=O)OC)c4)n(-c4ccccc4)c(=O)c23)C1 20581544 UAHVSMDNBSQBOV-KRWDZBQOSA-N 490.650 6.041 0 40 JKAB O=C(Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1)c1ccccc1F 20859451 LLDSRQRAQVVBCW-UHFFFAOYSA-N 478.549 5.169 0 40 JKAB CCOc1ccc(-c2noc(-c3cnn4c(C)c(Cc5ccccc5C)c(C)nc34)n2)cc1OC 21657831 SWBKXHSZPRAKHN-UHFFFAOYSA-N 469.545 5.370 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 22274793 CNTNGUXHWLRTGJ-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](C)c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 22319225 POJIDRIYYKSLSF-JOCHJYFZSA-N 464.631 5.247 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1 22708890 MEQKVXZWXDEHLB-XPGWFJOJSA-N 472.994 5.373 0 40 JKAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC(c2nc3ccccc3s2)CC1 23989361 SYAFMYISORWURF-LJAQVGFWSA-N 496.636 5.123 0 40 JKAB C[C@H](Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1nnc(-c2ccccc2)o1 26053565 JBZCSSCULROSFK-ROUUACIJSA-N 478.597 5.857 0 40 JKAB CCCOc1ccc([C@@H]2c3c(-c4ccc(OC)cc4)nn(C)c3C(=O)N2CCc2ccccc2)cc1 32593609 PBBUHQBTEDKWQO-MUUNZHRXSA-N 481.596 5.672 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1cccc(OCc2cn3ccccc3n2)c1 32854650 GACJAAFWMSZGQQ-UHFFFAOYSA-N 476.536 5.096 0 40 JKAB CCc1ccc2[nH]c(CSc3nnc(COc4ccccc4Cl)n3CC)cc(=O)c2c1 33067741 FIIBVCOMFOOBLT-UHFFFAOYSA-N 454.983 5.227 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)C(O)=NC2=S)cc1 33536922 PWFPOZOMWOJQCZ-HZHRSRAPSA-N 486.549 5.198 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc3o2)cc1Cl 34890975 UHEZQZPTTSPTHT-UHFFFAOYSA-N 487.795 8.230 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)C(O)=NC2=S)cc1 35199245 XLVXDJFTCCGOKG-CPNJWEJPSA-N 461.499 5.397 0 40 JKAB CN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1cccc(C(=O)O)c1 39866592 BGAQPAFWNVLCBG-RVFNTIOESA-N 483.343 5.641 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1)c1ccc(C)cc1 44880498 XHDXIPLJUWJGFR-NRFANRHFSA-N 456.995 5.639 0 40 JKAB CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1cccc2ccccc12 45890554 IOJUHUYQFPXUIT-UHFFFAOYSA-N 462.185 6.070 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)NCc1ccccc1Cl 67216673 JSCNSKUXYUHZSG-UHFFFAOYSA-N 476.410 5.163 0 40 JKAB Cc1cc(C)n(-c2nc3c(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)c(Cl)ccc3s2)n1 72230224 UFWNZKCQVLQXBB-UHFFFAOYSA-N 486.428 5.368 0 40 JKAB COCC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccccc1F 95116674 ZCZOZNNTPNUSJK-RUZDIDTESA-N 487.962 6.327 0 40 JKAB CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 100749833 XFIWQQAILDPLJC-NMZOAHERSA-N 475.629 5.702 0 40 JKAB Cc1ccc(S(=O)(=O)/N=c2/scc(-c3ccc(Br)cc3)n2C2CCCCC2)cc1 100984916 AEWHHLNDLDUPOG-ZNTNEXAZSA-N 491.476 6.082 0 40 JKAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O 101145357 ILMPGOMHZRFJFW-ZRBLBEILSA-N 483.351 5.443 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@@H]4C)c(Cl)c3N2)cc1 102681112 YOETVQNKBADGSU-PYTWLRIVSA-N 470.923 5.609 0 40 JKAB O=C(c1ccccc1)c1ccccc1NC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102834119 VRRIRPQHSSFCBJ-NNKNXWDPSA-N 460.965 5.097 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)nnc1-c1cccs1 102891109 PYDHKLRKJIJFNN-TVFCKZIOSA-N 468.648 5.037 0 40 JKAB CC(C)CCn1c(SCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)nc2cc(Cl)ccc2c1=O 108877003 KXUGVRWDUMTELB-NHAYFPRASA-N 462.059 5.129 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC([N+](=O)[O-])=C4C[C@@H](O[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C 118935162 PTNFHARHJDCXLV-LSEJKCCISA-N 476.658 7.209 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1Br 214438325 WSCROMPNDQJMTM-FRKPEAEDSA-N 473.175 6.001 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 222490728 PAGRYWCRTCDZAG-KDYSTLNUSA-N 460.618 5.503 0 40 JKAB CCC1(CC)C[C@H](NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c2ccccc2O1 222567428 NGMAGHISWLWTLD-NRFANRHFSA-N 488.675 5.005 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)c1 223107379 FLDCVMUKIKHOQH-XZOQPEGZSA-N 470.564 6.196 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1C(C)C 223279827 SARFLLAGAHZVEQ-JOCHJYFZSA-N 494.657 5.508 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1 223394546 YBZLLQJRMOXPLY-UIOOFZCWSA-N 453.615 5.111 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 223410309 LWMWIQKTVFWVHQ-OAHLLOKOSA-N 471.812 5.359 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1 223492117 WPQLIYYJKHEFLP-BJKOFHAPSA-N 458.612 5.702 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 223991190 PWGYAVRSTHLFBJ-HSZRJFAPSA-N 477.070 5.306 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 224066047 NXSYRDXDRHRDQZ-MUUNZHRXSA-N 456.630 5.321 0 40 JKAB COc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224073422 OSPZOUCLFCAICA-IBGZPJMESA-N 489.081 5.697 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224241252 SSQZZRDIAVQGSY-IBGZPJMESA-N 459.030 5.206 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1cccc2ccccc12 224302185 JNTVCCBXAKJXDN-UHFFFAOYSA-N 452.337 6.987 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1 224315571 KXJOREKENKECPZ-MUUNZHRXSA-N 490.619 5.459 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(CC)cc1 224362594 XEYQZQYVZMPILJ-MUUNZHRXSA-N 474.620 5.487 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)c1 224383932 MIYDKSHGJVDYGV-GOSISDBHSA-N 481.489 5.725 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224473585 GXTLAXZABCHJPA-RPWUZVMVSA-N 460.990 5.711 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 224490527 UVFMYWYAPZEYLU-QFIPXVFZSA-N 463.405 5.238 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 224514060 QBONQBJBYLZZJU-JOCHJYFZSA-N 481.851 6.056 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2OC)c1 224577081 WCANOAQQIUGENO-DQEYMECFSA-N 456.571 5.067 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 224740942 TUBQEORDRBMYNV-JOCHJYFZSA-N 465.034 5.292 0 40 JKAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1)S(C)(=O)=O 224771892 KOTGSCFHMKIQPI-LJQANCHMSA-N 471.022 5.148 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224794156 UELBSIKHALAFRF-NDEPHWFRSA-N 456.630 5.319 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224820642 MTKCYORDZLXSFR-MUUNZHRXSA-N 456.630 5.319 0 40 JKAB COc1ccc(-c2cnc(CCC(=O)Nc3ccccc3Sc3ccccc3)o2)c(OC)c1 224872068 QBSHKBHUBNCROU-UHFFFAOYSA-N 460.555 6.081 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)ccc1Br 224926235 WVSIAAOMQJWRID-XZOQPEGZSA-N 483.479 6.329 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccs3)cc2Cl)CC1 224976785 XWQUTLCSDADHEA-XZOQPEGZSA-N 469.079 6.210 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)c3cc(Cl)ccc3OCc3ccccc3)ccc21 225168477 KFOFMSBBLMNQCR-UHFFFAOYSA-N 452.963 6.129 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225192260 DICHBPGDHJNXDT-PMACEKPBSA-N 457.058 5.902 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 225268846 ZTBPGAMNSTWDCU-ZWKOTPCHSA-N 495.447 5.493 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225334955 BAFGSVUKFGLRKS-HSZRJFAPSA-N 495.516 6.177 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 225350965 ZJBPWLIHHIKAGG-FTJBHMTQSA-N 472.589 5.976 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225362030 QAVIZQVSUDPQHC-HXUWFJFHSA-N 490.258 6.176 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 225370767 JYLVYDXAQYYGJT-AREMUKBSSA-N 485.068 5.798 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 225489362 NGESZYQEAWFERW-SANMLTNESA-N 497.010 5.414 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 225512335 HLRFGNGZCLMTNN-HYBUGGRVSA-N 459.030 5.530 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(F)c1 225691496 OVOYDIYIGWEXJH-SVBPBHIXSA-N 499.615 5.321 0 40 JKAB CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C(F)(F)F 225779554 UADODBLKBVYFAS-UHFFFAOYSA-N 462.295 6.098 0 40 JKAB O=C(Nc1ccccc1SCc1ccc(Cl)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1 225801466 IWYUAIOKJJKUGE-ULJHMMPZSA-N 488.996 6.635 0 40 JKAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 225909808 YXKCMFRDRYPECB-LSDHHAIUSA-N 482.249 5.946 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 226019624 AVNVCUICXWFPKE-KRWDZBQOSA-N 489.424 5.162 0 40 JKAB CCOC(=O)/C=C/c1cc(Cl)c(OCc2cccc(Br)c2)c(Br)c1 226341192 VUINNRMNXVTLIS-VOTSOKGWSA-N 474.576 6.020 0 40 JKAB CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)c1 227547610 ZKPXOZJUTRJCRM-RPQLRNILSA-N 489.571 5.652 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)C2)cc1NCc1cccnc1 257228695 FUWLWDFIAPGPGT-QFIPXVFZSA-N 450.586 5.645 0 40 JKAB Cc1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)cc1F 257275919 NRNXRHSVNWGBMU-HOFKKMOUSA-N 492.566 5.232 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1nccn3cccc13)C2)C1(c2ccc(Cl)cc2)CCOCC1 257301011 RWNNAQINIBWUHT-GOTSBHOMSA-N 464.009 5.048 0 40 JKAB Cc1cc(C)n(-c2cccc(C(=O)N3[C@H](c4ccc(F)cc4)C[C@]4(C)NC(=O)CCCC[C@H]34)c2)n1 257344345 ZWUBTYUJMUNYAI-VBOOUTDYSA-N 474.580 5.033 0 40 JKAB CC[C@H](NC(=O)[C@H](CC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260917338 CZXHVYCBKWTSNZ-VXKWHMMOSA-N 493.069 5.040 0 40 JKAB O=C(COC(=O)CCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccc(Oc2ccccc2)cc1 408665049 SKNFFKARISRALM-UHFFFAOYSA-N 487.339 5.686 0 40 JKAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)c1C 408675226 ARNOVFFRQLVUJC-QYVRTBTHSA-N 498.582 5.952 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(C)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408698028 LEVCCPQCZDEHCV-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)c1ccc(-c2ccccc2)cc1 408698725 RXKGHIHDFVHWGQ-UHFFFAOYSA-N 459.505 5.641 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2cccc(OCC(=O)O)c2)C1=O 408817516 VTPMLNSXVATPCE-MLDXBRNASA-N 451.568 5.204 0 40 JKAB Cc1ccc(COc2ccc([C@@H]3Nc4ccc(C(=O)O)cc4[C@H]4c5ccccc5C[C@H]34)cc2)cc1 408989927 JJYLZWJAVYPGBJ-SHSRKSKBSA-N 461.561 6.743 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 409001778 KINCWNXEMMHCNQ-DEOSSOPVSA-N 465.590 5.596 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 409063764 MWUSYUXRTWRSDG-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB O=C1N/C(=C\c2ccccc2OCc2ccc(Br)cc2)C(=O)N1C1CCCCC1 409079264 FDUXFJBTENGTMU-ZHZULCJRSA-N 455.352 5.254 0 40 JKAB O=C1S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)N1CCc1ccccc1 409128382 FGXLVOWBSJJFSC-MYYYXRDXSA-N 490.987 6.761 0 40 JKAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21 409136630 XXJPGWFFHJWWNZ-JAIQZWGSSA-N 499.386 5.203 0 40 JKAB Clc1ccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1 409181974 HECNNYYCZRAUNZ-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB C[C@H](OC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1)C(=O)c1cccc(Cl)c1 409197773 OQVKENGPJARDAJ-AWEZNQCLSA-N 486.749 5.783 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O)Nc1cccc(F)c1 409248268 OUADVZOVOFMFSR-WSDLNYQXSA-N 480.492 5.219 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)N2CCC(C)CC2)C1=O 409349954 VIQYCXRXVVBMRT-KQWNVCNZSA-N 466.603 5.314 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O)c1ccc(Cl)cc1 409356594 GBUJYNSCWZGTEZ-UNOMPAQXSA-N 455.944 6.003 0 40 JKAB Cc1cccc(C(=O)N2CCC3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)c1 643558170 KZSBRTQWERAKCL-UHFFFAOYSA-N 454.998 5.254 0 40 JKAB CN1CCCCCCN(C(=O)Cc2cccs2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561263 YZGXTSCXPGKPDI-XMMPIXPASA-N 490.669 5.456 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3ccc(F)cc3)CC2)C1 643578932 MDRVNXIUUXZXSR-UHFFFAOYSA-N 480.668 5.885 0 40 JKAB CCCN1CCCCCCN(C(=O)CCC(F)(F)F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582426 ZHBQJPYDNJKABE-GGAORHGYSA-N 482.587 5.974 0 40 JKAB CCN1CCCCCCN(C(=O)CCC(F)(F)F)[C@@H](CC(C)C)COc2ccccc2C1=O 643583019 ZHMHTAPISQSHST-FQEVSTJZSA-N 470.576 5.687 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(Cc2ccccc2Cl)Cc2cc(C(=O)O)ccc21 643583025 GWFJPFJYULDTEV-UHFFFAOYSA-N 457.014 5.994 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC[C@@H](Cc4cnc5ccccc5c4)CC3)c2C)cc1 643586756 BVPSRVVNEHADJY-HSZRJFAPSA-N 464.609 6.704 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 674794 VNDAMVOMLXAUQV-UHFFFAOYSA-N 451.309 6.232 0 40 JKAB COc1ccccc1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 1327051 RRCJSAMXATYCKS-UHFFFAOYSA-N 459.521 5.527 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327395 AYUGDZMEKGQDAQ-UHFFFAOYSA-N 475.976 5.775 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 1332272 FQEWMUARACSHRI-QHCPKHFHSA-N 483.081 5.482 0 40 JKAB Cc1nc(C)c(C(=O)N(Cc2ccccc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)s1 1365082 NYPVWXVIGDNRRL-DEOSSOPVSA-N 461.631 5.593 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374482 IVVIDKZFZTYQBV-RUZDIDTESA-N 488.636 5.130 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2ccc3oc4ccccc4c3c2)Cc2ccccc2)cc1OC 1428269 JXMJYKHDRGHNPY-HSZRJFAPSA-N 465.549 6.360 0 40 JKAB COCCCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc(C(C)(C)C)cc1 2074546 QGPVHCMLEBSQLG-UHFFFAOYSA-N 466.651 5.627 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c(C)cc(Br)cc23)c(OC)c1 2079548 SRMOFVSAGUOSOM-UHFFFAOYSA-N 477.358 6.242 0 40 JKAB Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)cc1 2168594 BUSMDHQTXKRFCL-HMAPJEAMSA-N 465.615 6.215 0 40 JKAB CCc1sc(N(C(=O)Cc2ccccc2)c2ccc(C)cc2C)nc1-c1ccc(Cl)cc1 2170682 SVCXMHCFIAFRBO-UHFFFAOYSA-N 461.030 7.550 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccccc2)cc1 2203473 NSIVHBZYLWCQMX-NRFANRHFSA-N 486.641 6.399 0 40 JKAB COc1ccccc1[C@@H]1C[C@@H](c2ccc(Cl)cc2)Nc2nc(NC(=O)CCc3ccccc3)nn21 2231732 ALEZHCJDQJGEES-GOTSBHOMSA-N 487.991 5.658 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccnc4Cl)c(Cl)c3N2)cc1 2252328 LBWJAXYAODMWRX-UONOGXRCSA-N 486.281 5.506 0 40 JKAB CC(C)(C)c1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1 2354616 UYJNKEYCWAKAHE-UHFFFAOYSA-N 478.021 6.011 0 40 JKAB Clc1cccc(Cl)c1C[n+]1ccc(-c2cc[n+](Cc3c(Cl)cccc3Cl)cc2)cc1 2387826 TZURSRGLRMTZIN-UHFFFAOYSA-N 476.234 6.639 0 40 JKAB O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)c1cc(F)c(F)cc1Cl 2653256 SKZHOYQWPQSAQA-UHFFFAOYSA-N 454.723 6.784 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cccc(C)c2O3)c1C 2713125 FAUHXCADEONPAL-UHFFFAOYSA-N 467.594 6.496 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(=O)OC)C1 2749861 ZEWAFBUUTPJJJP-QGZVFWFLSA-N 466.603 6.292 0 40 JKAB CCOC(=O)c1c(NC(=O)C(Cl)(c2ccccc2)c2ccccc2)sc2c1CCCC2 2784790 DWSHAEMZLWBXAS-UHFFFAOYSA-N 453.991 5.925 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4Cl)cc3N2)cc1 3011666 QHUJRBDZBVFPTD-SJLPKXTDSA-N 450.848 5.458 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)CCC5)cc3N2)cc1OC 3012057 CPQCLIJFAYCFKZ-XMSQKQJNSA-N 486.494 5.302 0 40 JKAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)C1=O 3279433 UNHDQAZMKQPWIO-MUUNZHRXSA-N 485.971 5.539 0 40 JKAB CCc1cc2c(=O)c(Oc3ccccc3)c(C)oc2cc1OCC(=O)Nc1cc(C)ccc1C 3295290 FVBBUFPUGDVOGS-UHFFFAOYSA-N 457.526 6.090 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2cc(=O)oc3cc(C)ccc23)cc1 3297186 UVXPIWKYNLCINP-UHFFFAOYSA-N 483.593 5.964 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nnc(CN4CCCCC4)n3Cc3ccccc3)[nH]c(=O)c2c1C 3343000 PRDKNNQJGVWEOJ-SFHVURJKSA-N 494.690 5.080 0 40 JKAB O=c1/c(=C/c2cccc(Cl)c2Cl)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 3771420 HOAYLMPKDRYONQ-BXDIUNCMSA-N 495.456 5.687 0 40 JKAB Cc1ccc2c(c1)[C@]1(Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN31)C(=O)N2 6162600 PGSMYNGYERQITO-URXFXBBRSA-N 494.776 5.760 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2CCCOC)cc1 6601150 VWACPJHOADQIET-UHFFFAOYSA-N 482.650 5.409 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(-c3cccc(-c4ccc(OC(=O)c5ccc(C)cc5)cc4)n3)cc2)cc1 8427006 GIMIDMBAGNHQMD-UHFFFAOYSA-N 499.566 7.471 0 40 JKAB CC(C)(C)c1ccc(C2=N/C(=C\c3cccc(OCc4ccc(Br)cc4)c3)C(=O)O2)cc1 8431468 VHQZRDRPIOACQC-JLPGSUDCSA-N 490.397 6.670 0 40 JKAB COc1ccc(-c2nc(-c3ccc(F)cc3)c(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]2)cc1 8594766 VVGDUMKEFRADIM-UHFFFAOYSA-N 491.544 5.393 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccccc3)n2-c2cccc(C)c2)n1 8612697 RKNFATJSZGFDON-UHFFFAOYSA-N 469.570 5.984 0 40 JKAB COc1ccc(-n2c(SCCCC(=O)c3cccs3)nnc2-c2ccccc2)cc1OC 8723847 RQFIDAOGVICFLQ-UHFFFAOYSA-N 465.600 5.768 0 40 JKAB C[C@H]1CCN2c3cc(Cl)ccc3CC3(C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)[C@@H]2C1 8773723 KNFUOTWIWJKHHF-DFBJGRDBSA-N 499.998 5.687 0 40 JKAB CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(C)cc3)=NN12 8817424 OUZXEMJJARTDEQ-QFIPXVFZSA-N 454.412 5.503 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3n2)cc1 8832172 QKYZTYRFKCGRCL-YRNVUSSQSA-N 451.357 6.250 0 40 JKAB CCCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)cc1 8832207 CZSWANQXPHSXLO-UHFFFAOYSA-N 471.605 5.925 0 40 JKAB Cc1cc2oc(C)c(C(=O)OC(C)C)c2cc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 8870367 FUHFPXFFZMTORR-UHFFFAOYSA-N 478.526 5.135 0 40 JKAB CCC(C)(C)[C@@H]1CCc2oc3cc(C)c(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3c2C1 8870409 XSVBIBITIZPKOU-HXUWFJFHSA-N 467.675 7.381 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c1Cl 8901158 CUWRPMJMAATWPB-UHFFFAOYSA-N 495.756 6.900 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cc(Br)c(OC)c(OC)c2)N3)C1 8919919 BRGLMJCYMWTHFX-ZUOKHONESA-N 493.467 6.498 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3O)nc2c1 9064867 DMSIKNPITXGWCR-UHFFFAOYSA-N 451.935 5.597 0 40 JKAB COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3cc(C)ccc3C)C[C@H]21 9087597 DVFUTYABNNCWPA-HHHXNRCGSA-N 467.613 5.848 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@@H](C)C(=O)NCc2ccco2)cc1 9095152 HJMHLDUYNRCZQC-WRONEBCDSA-N 489.575 5.986 0 40 JKAB COc1ccccc1CNC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 9120288 VMQBNCHRFDZCDG-UHFFFAOYSA-N 479.005 5.064 0 40 JKAB COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2F)c1 9159895 DDKLNCLVEGSIIS-FYYLOGMGSA-N 453.311 5.839 0 40 JKAB Cc1cc2oc(=O)cc(CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)c2cc1Cl 9284412 FTLWFIPJMPMAFK-GOSISDBHSA-N 485.968 5.624 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3OC)nnc2-c2cccc(C)c2)cc1 9309255 SNFNTWWEUJHVSP-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 9345244 HBOALSRMBNQKDO-ZEQRLZLVSA-N 455.537 5.443 0 40 JKAB O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9367416 WGAJBUSOZKGBFM-UHFFFAOYSA-N 491.594 5.213 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2cn(Cc3ccccc3C)c3ccccc23)cc1 9391743 COUVRUKXHYYTOQ-UHFFFAOYSA-N 458.583 5.906 0 40 JKAB CCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)n2)cc1 9404238 ZHVOOKXELYEDOB-UHFFFAOYSA-N 489.622 5.376 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 9491219 PTDIVSRCDDZLKI-ACCUITESSA-N 480.395 5.608 0 40 JKAB CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)CCc1ccc(OC)cc1 9518349 BXZVRIRXXMNRJU-UHFFFAOYSA-N 458.514 5.664 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)N(C)C3CCCCC3)nnc2-c2ccccc2)cc1OC 9661780 CNQGFWHVVFBLGI-SFHVURJKSA-N 480.634 5.223 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1cc(C)cc(C)c1 9730880 NPUBHLLRHHDQON-ULJHMMPZSA-N 457.526 5.504 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)nc2c1 10119780 LZQJZLYVAJVGNX-UHFFFAOYSA-N 471.376 5.929 0 40 JKAB CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1cccc2ccccc12 10245805 PSQXQCCFVTTZSX-UHFFFAOYSA-N 450.494 6.489 0 40 JKAB CCOC(=O)c1c(NC(=O)c2nc(SCc3ccccc3F)ncc2Cl)sc2c1CCC2 11913892 UHKRCTLCDNZLLN-UHFFFAOYSA-N 491.997 5.541 0 40 JKAB O=C1Nc2ccc(Cl)cc2[C@]12Oc1ccc(Cl)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 12130071 MRORKHNLSAXGAC-REWPJTCUSA-N 454.288 5.481 0 40 JKAB C[C@H]1C[C@H]1c1ccc(CCC(=O)Nc2ccc(NC(=O)CCc3ccc([C@@H]4C[C@H]4C)o3)cc2)o1 12284780 FYAKIZVYYGFMMM-GRJZNYKUSA-N 460.574 6.262 0 40 JKAB COc1cccc2cc(S(=O)(=O)c3ccc(C)cc3)/c(=N/c3ccc(F)c(Cl)c3)oc12 12437483 LUVYJCDEXGEJBJ-RWEWTDSWSA-N 457.910 5.608 0 40 JKAB Cc1sc2nc(Cc3ccccc3)n3c(SCC(=O)c4ccc(F)cc4)nnc3c2c1C 12500004 ITVCPIBVEMCPPO-UHFFFAOYSA-N 462.575 5.661 0 40 JKAB CCOc1ccccc1N1CCN([P@@](=Nc2ccccc2)(c2ccc(C)o2)C(C)(C)C)CC1 12524344 SSSFWCHBNLOPDM-XIFFEERXSA-N 465.578 6.681 0 40 JKAB CCN(C(=O)COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12)c1ccccc1 12565464 OYUBNWRIRBWFCN-UHFFFAOYSA-N 476.479 5.713 0 40 JKAB CC(C)(C)c1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 12781442 FVXYRMBOLGMDNX-JOCHJYFZSA-N 492.645 5.049 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1sccc1SCc1ccc(Cl)c(Cl)c1 12956295 ZOIOQPBLNNZOOU-UHFFFAOYSA-N 463.238 7.906 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCCc1ccc(Br)s1 13001030 TYSSYGWGVRZPSQ-LJQANCHMSA-N 491.838 5.384 0 40 JKAB CCOc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1OCC 13023976 NRZQSQLQHROWCV-IBGZPJMESA-N 499.563 5.933 0 40 JKAB CCOc1ccc(C(C)=O)cc1COC(=O)c1ccccc1SCC(=O)Nc1ccc(C)cc1 13039899 ICWMGOPYWHWDFI-UHFFFAOYSA-N 477.582 5.684 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1 13072121 VGEWILLVIXHVSO-LJQANCHMSA-N 486.593 5.944 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)cc1Cl 13108344 CBMALZPEBLXTFQ-UHFFFAOYSA-N 459.958 5.804 0 40 JKAB Cc1ccc(Sc2nc(Nc3ccc(F)cc3F)sc2Sc2ccc(C)cc2)cc1 13114413 AFCKLZWQWOEICZ-UHFFFAOYSA-N 456.608 8.084 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4c5c(nc6ccccc46)CCCCC5)cc3)sc2c1 13134456 WKLIUHOVJGCHKE-UHFFFAOYSA-N 463.606 7.341 0 40 JKAB CCCn1c(C)cc(-c2csc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)n2)c1C 13146157 NAOAZZSXCVEAHX-NRFANRHFSA-N 492.670 5.680 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500463 APRJNWRNVNQFHB-RUZDIDTESA-N 490.608 5.021 0 40 JKAB S=C(c1ccc(OCc2ccccc2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13547806 XGYTXPKZLJFQAN-UHFFFAOYSA-N 478.661 6.348 0 40 JKAB COc1cc(NC(=O)CCc2c(C)c3cc4c5c(oc4cc3oc2=O)CCCC5)cc(OC)c1OC 13624341 OTQPVZHSKRVTLR-UHFFFAOYSA-N 491.540 5.324 0 40 JKAB Cn1ccnc1SCC(=O)N1C[C@@]2(CC[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]32C)OC1(C)C 13640531 LIZKCSLUUVROPR-JMCZGDCDSA-N 499.765 6.279 0 40 JKAB CC(=O)c1cccc(NC(=O)c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)c1 14157497 OIYLDLPXRWSYKF-UHFFFAOYSA-N 456.420 5.178 0 40 JKAB COc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)cc3)nc2c1 14275503 UEDTVHGBTPAWLE-UHFFFAOYSA-N 475.570 5.665 0 40 JKAB O=C(CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1)Nc1ccccc1C(=O)O 15018884 ZPXFKIZWRXDNSB-UHFFFAOYSA-N 470.510 5.110 0 40 JKAB COc1ccc2cc([C@H](C)C(=O)N(C)CC(=O)Nc3ccc(Br)cc3C)ccc2c1 15554058 OSDZALWGAKLURI-INIZCTEOSA-N 469.379 5.120 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2cc(-c3ccccc3)nc(C)n2)sc2c1CC[C@@H](C)C2 15831994 DJLZYBITFRUDGZ-OAHLLOKOSA-N 481.643 5.546 0 40 JKAB CO[C@]12C(=Nc3ccccc31)[C@H](c1ccccc1)[C@@H](c1ccccc1)[C@]21C(=O)c2ccccc2N1C 15938164 FKMVZEYQIQFFGM-CKROWEISSA-N 470.572 6.267 0 40 JKAB O=C(Cc1cccc2ccccc12)N[C@H](OC[C@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl 16041861 QEHNLADBQYXELH-UNWVZKJWSA-N 483.867 5.476 0 40 JKAB biogenic Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Br)ccc2Cl)c1 16349752 WXAKROOPYVXSDQ-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB O=C(O)c1ccc(CNCc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)cc1 16525968 PYFCFLFQJVCSRY-UHFFFAOYSA-N 466.364 6.714 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1 16639219 USZFKDSGNJMPLY-UHFFFAOYSA-N 450.542 6.313 0 40 JKAB CC(C)N(Cc1ccccc1)c1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1 16768295 RLEHINLJINKLMV-UHFFFAOYSA-N 452.989 7.156 0 40 JKAB CCOc1ccc(NCc2nn(CC(=O)c3ccc(Cl)cc3)c(=S)n2-c2ccccc2)cc1 16769395 BNWLRSVFXNTBTK-UHFFFAOYSA-N 479.005 5.950 0 40 JKAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 20011608 LXGFFVGATOGOCO-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)OC3CCCCC3)cc2)c1 20412263 YQRNNSPNTBEEGN-UHFFFAOYSA-N 454.592 5.482 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3ccc(Cl)cc3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448533 VYEVXDXRCWIDNX-AWEZNQCLSA-N 461.370 5.386 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2cc(Cl)ccc2C)cc1 20452973 BKJBQIPYWQMFHQ-DEOSSOPVSA-N 483.033 5.346 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1)c1ccc(C)cc1 20495162 ZEZZOUMUVSQZCR-QFIPXVFZSA-N 456.995 5.639 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)c1 20610761 LWMAEENJLFNNKZ-UHFFFAOYSA-N 450.926 5.514 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1cc(OC)ccc1OC 21005596 FALMZQMTBTZQOW-RUZDIDTESA-N 455.514 5.043 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 22428292 UYUNFAGEGBMUGY-VWLOTQADSA-N 450.604 5.273 0 40 JKAB O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(-c2ccc(Br)cc2)o1 22745003 PFNSYLWELOEXAJ-UHFFFAOYSA-N 487.309 5.762 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1C(F)(F)F 23220085 GTHVUKUXUCWJLG-UHFFFAOYSA-N 497.561 6.018 0 40 JKAB Cc1ccc(SCc2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2ccccc2)cc1 27525459 UUDRETHBKKNEPE-UHFFFAOYSA-N 460.628 5.907 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2-c2ccccc2)cc1 27525637 LTIDHAGZEVPMHC-UHFFFAOYSA-N 468.504 5.992 0 40 JKAB Cc1ccc(C2=NC(=C(Sc3ccc(Cl)cc3)Sc3ccc(Cl)cc3)C(=O)O2)cc1 27562050 RILBDMZGWURQSO-UHFFFAOYSA-N 472.418 7.359 0 40 JKAB CCOc1c(Cl)cc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)C[C@@H]2CCCO2)cc1Cl 27743864 CDIHMNHFQYQDLZ-KRWDZBQOSA-N 498.403 5.239 0 40 JKAB O=C(NC[C@H](c1ccc(Cl)cc1)N1CCCCC1)c1cc(=O)c2ccc(Br)cc2o1 28288637 OJPRTJJTPAPSHK-LJQANCHMSA-N 489.797 5.166 0 40 JKAB CCCCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)c1 32622846 HRYDGBRYSOLZNE-QHCPKHFHSA-N 468.981 5.122 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)NC(=O)NC1CCCCC1 32910631 UMPIAKUUQUNSMP-HNNXBMFYSA-N 476.046 5.353 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccccc1C 32925248 ZFIUYFGNBAILDP-SANMLTNESA-N 453.973 6.870 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1)Nc1ccccc1Cl 33000649 HRWWGMHIUCAUNS-UHFFFAOYSA-N 471.966 6.072 0 40 JKAB C[C@H](C(=O)N1c2ccccc2[C@](C)(c2ccc(Cl)cc2)CC1(C)C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 35564947 APBYKXACVQBIKS-KSVYJSNESA-N 493.047 5.725 0 40 JKAB CCOc1ccccc1-c1nc(CC(=O)N(Cc2ccc3c(c2)OCCO3)CC(F)(F)F)cs1 40155015 HHAPXSKNUGILAF-UHFFFAOYSA-N 492.519 5.114 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1ccccc1)Nc1cccc(Cl)c1 44086129 MMVKBZWMOCRUSK-UHFFFAOYSA-N 498.833 6.686 0 40 JKAB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Cl)cc2Cl)c(C)c1 59502227 LQZILVFQZJKHCI-UHFFFAOYSA-N 453.325 5.511 0 40 JKAB O=C(CN1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1)Nc1ccccc1C(F)(F)F 62734736 ZMZHNSSMDYRYHE-UHFFFAOYSA-N 497.546 5.138 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)NCc3ccccc3Cl)nc3ccsc3c2=O)c1 67216869 TZKBIYRCJDJPOZ-UHFFFAOYSA-N 470.019 5.126 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2ccccc2)c(C)c1 67335220 NPBAGHTWJVWHCB-UHFFFAOYSA-N 463.628 5.357 0 40 JKAB CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 69370290 HYHXIEXWRZUFPU-IDISGSTGSA-N 498.627 5.322 0 40 JKAB CCc1c/c(=N\NC(=S)Nc2ccc(C)cc2)oc2cc3c(cc12)CCC1(CCCCC1)O3 70655968 XRDOTDOTQUPISR-XLVZBRSZSA-N 461.631 6.134 0 40 JKAB BrC1(Br)[C@@H]2CC[C@@H]3[C@@H](CC[C@H]21)C3(Br)Br 71254674 CBZFVWOOXISXFJ-WCTZXXKLSA-N 451.822 5.025 0 40 JKAB CC(C)(C)c1cc(C(=O)CCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O 73667153 RDDBTGIWFIINNZ-UHFFFAOYSA-N 494.716 8.134 0 40 JKAB O=C(O)C[C@H](CNc1ccccc1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl 82087175 FQOQLKLFEDCNPO-MRXNPFEDSA-N 454.357 6.062 0 40 JKAB O=C(NCCc1ccccc1)c1nc2n(c1Cl)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 85427968 IDQNNRYBPCFIIU-ZFWWWQNUSA-N 454.905 5.231 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)c2ccc(C)s2)cc1Cl 97997163 VMFFMZCLVKLHFB-BOPFTXTBSA-N 489.043 6.140 0 40 JKAB COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 100081777 JEVRMEYXWUTABV-FZTAYZORSA-N 475.544 5.321 0 40 JKAB CCOC(=O)c1c(N/C=C2/C(=O)N(c3nccs3)C(=O)c3ccccc32)sc2c1CC[C@@H](C)C2 102931537 SNEYFKGVSIZLTB-QFGUUYLXSA-N 493.610 5.146 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(OCc4ccccc4F)cc3)C2=O)cc1 106783721 DRWRKAWFJPFGRU-JLPGSUDCSA-N 463.530 5.828 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1Cc1ccc(F)cc1 214224624 DYTLPPLZSUEXRE-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(Cc4ccccc4F)C3=O)cc2)cc1 214352007 OFVROPXEHWVQOT-HYARGMPZSA-N 463.486 5.290 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 222825987 LBXUWSDSHSOGAR-INIZCTEOSA-N 467.462 5.559 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCc3cccc4ccccc34)cc2)cc1 222874485 NLSMSGQVYHJHBM-UHFFFAOYSA-N 458.583 5.198 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 222931408 HCUWKROKYVXLPI-CQSZACIVSA-N 471.812 5.358 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 223212778 DMCQMDMAACDDMS-MUUNZHRXSA-N 480.608 5.303 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 223241684 GBYDIOUSEPRLBF-KRWDZBQOSA-N 495.458 5.155 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223245864 WVHOHVJTUUYTGM-DHIUTWEWSA-N 455.027 5.228 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(Cl)cc1 223330672 MLCGAXINMNHAFO-IBGZPJMESA-N 473.853 5.682 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1Cl 223336745 FTVLFSLYZBSDPH-YADHBBJMSA-N 452.942 5.431 0 40 JKAB O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223352701 CQHPPUCNPRWNSQ-SSEXGKCCSA-N 462.593 5.358 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223402546 VCOTXWUJGVCRRN-DQEYMECFSA-N 469.566 5.521 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 223413868 KMRIZXNVGDGJNH-VWLOTQADSA-N 469.412 6.180 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223472210 MOXBWCUDWKRYSN-KRWDZBQOSA-N 497.488 5.569 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 223485651 BXOCUGREYKLUQU-RLWLMLJZSA-N 463.021 5.437 0 40 JKAB C[C@@H](CNC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 223535156 RUOSKFYUAVQOJI-KRWDZBQOSA-N 477.413 5.109 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 223637964 OEMOAUSXDSKMPT-DEOSSOPVSA-N 499.438 5.457 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 223647769 YXRSGPKZQDZKGH-RXFWQSSRSA-N 497.010 5.413 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC(C)(C)CC(C)(C)C)cc1 223765760 QNIQTSGDCDPNPQ-UHFFFAOYSA-N 492.685 6.335 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1ncc(Cl)cc1Br 224000188 NYAAEJXNCRDPAJ-UHFFFAOYSA-N 473.267 6.339 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224019826 KDEWIYUFRRNPTE-MHZLTWQESA-N 486.656 5.529 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1Cl 224140721 JFDWBFVWSZWUAR-UHFFFAOYSA-N 493.412 5.220 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)[nH]c(C)c2I)cc1 224193075 JWKPWFXKCDYIHR-PMACEKPBSA-N 488.398 5.117 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)C 224281213 LYUKHLGIWGEQJV-RUZDIDTESA-N 450.623 5.363 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)cc1 224312624 ROTIUVPXVCGOAQ-RRPNLBNLSA-N 468.626 6.065 0 40 JKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 224409369 LFPORGRNKJHOOT-UHFFFAOYSA-N 462.958 5.645 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 224510876 ZKRORUJFZQAUBA-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(OC)c2)cc1 224541796 DSLPRXMWEQALMJ-LOSJGSFVSA-N 456.571 5.067 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 224614818 DWYZMPZXXWXJCX-INIZCTEOSA-N 453.435 5.169 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 224673739 ZMVYWVPXPFAUAY-KRWDZBQOSA-N 463.018 5.188 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1 224881430 SDZHQYDKQVYPIL-JWQCQUIFSA-N 492.000 6.276 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)ccc1Br 224944153 IGOMTOMZCMNGDX-DHIUTWEWSA-N 481.463 6.246 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225118258 RHISMFOJKPVPFO-SSEXGKCCSA-N 498.667 5.553 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225253098 WJXJSIOXENSIMM-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225291707 LOZREFDUGFMNKD-GDLZYMKVSA-N 498.667 5.771 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 225307254 RBFLKJGHQICLSQ-HXUWFJFHSA-N 451.394 5.014 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2Br)[C@H](C)C(=O)NC(C)C)cc1 225529268 FIYLFBMXTPCYNI-LJQANCHMSA-N 489.454 5.202 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)c1 225628128 XAXNJWZDDKESPK-SVBPBHIXSA-N 489.689 5.699 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225632165 MSJAYHGQGNTERW-PGRDOPGGSA-N 479.448 5.711 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)c1 225693279 ZXIUOMSRMKGXII-IURUZKCNSA-N 486.637 6.170 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c2ccccc12 225780627 BGEXQJHRTHXHMA-UHFFFAOYSA-N 472.412 6.868 0 40 JKAB Cc1cc(C)nc(Nc2cccc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)c2)n1 225915822 CMEUBXSIOHDREV-UHFFFAOYSA-N 456.933 5.974 0 40 JKAB COC(=O)c1ccc([C@@H]2Nc3ccc(I)cc3[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1 247809909 BWWHCJFQSJQSLV-PKTBXOATSA-N 459.327 5.374 0 40 JKAB Cc1nccn1Cc1ccccc1C(=O)N1CCC2(CC1)CO[C@H](Cc1ccccc1Cl)C2 257225409 FGBXACRTSJBHKY-HSZRJFAPSA-N 464.009 5.147 0 40 JKAB C[C@]1(Cc2ccccc2)Cc2cc(CCC(=O)N(CCC(=O)O)Cc3ccc(Cl)cc3)ccc2O1 257248491 JDWOSDLYWVKZFJ-LJAQVGFWSA-N 492.015 5.712 0 40 JKAB CCOc1ccccc1-c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4)o3)C2)[nH]n1 257260874 LEVLJPQLBJVELW-FQEVSTJZSA-N 456.546 5.074 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC3 257389095 BQPPJGMMIYJVBR-MJGQBHONSA-N 468.766 9.050 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408545249 WXXYKUPHLKPVNR-JLPGSUDCSA-N 494.613 5.345 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408554818 FVLKSDDYWSSRAS-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB O=C1CS[C@@H](c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)N1c1ccc(Cl)cc1 408557629 PUTCHAXVWOBVEL-QFIPXVFZSA-N 464.801 7.004 0 40 JKAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408560810 QFPFZJFZRDVDED-UHFFFAOYSA-N 497.425 5.534 0 40 JKAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 408562349 ZEYIGRAOSYVVJB-UHFFFAOYSA-N 495.384 5.210 0 40 JKAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408648436 YERQJLOAENNHOM-KRWDZBQOSA-N 495.373 5.632 0 40 JKAB C[C@@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CC[C@@H](C)C[C@@H]2C1=O 408659173 VSGJVYFYZVQTOH-UFNANVBGSA-N 487.383 5.043 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c(C)c1 408695437 UVENWMJJCVSHIC-INIZCTEOSA-N 493.412 5.817 0 40 JKAB Cc1cccc(Cl)c1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 408697871 MCWWLXHQFBJFTK-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccccc3)nc2-c2ccc(Br)cc2)cc1Cl 408699861 WQAGDVIXBQGYTL-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408705780 NHHUGHIFGGHPOB-UHFFFAOYSA-N 489.391 5.048 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(NC(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)cc3s2)c(C)c1 408750340 LQOLQJDZYXPMJH-BSWISCRUSA-N 478.639 5.975 0 40 JKAB Cc1cccc(CSc2nc3ccc(NC(=O)[C@@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)c1 408750704 QPXQTETYBTZZAS-LRGYGIHKSA-N 450.585 5.358 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cn(Cc4ccccc4Cl)c4ccccc34)S2)cc1 408782293 GSIZZJIJBBJGBG-SUAMDDGLSA-N 474.029 6.505 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408923205 PAFCYPVTZPXFME-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CC(C)N(C(=S)Oc1ccc(C(=O)Nc2ccc3nc4c(nc3c2)CCCC4)cc1)C(C)C 408977350 VNTUXTOGXOVSAI-UHFFFAOYSA-N 462.619 5.543 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(C)C)S(=O)(=O)c1ccccc1 409115852 HUOZFQYMXWYYTK-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1cccc(C)c1 409127945 DHCPVIHCANFOIM-UHFFFAOYSA-N 459.413 5.384 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)cc1 409178025 IGEYRCHDVBYMJM-XKZIYDEJSA-N 490.537 5.191 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1OC 409179769 SZTPJGZZKBOILL-VYZAVGSRSA-N 468.575 5.164 0 40 JKAB CCOc1cc(CNc2ccc(F)cc2)cc(Br)c1OCc1cccc2ccccc12 409207340 SHMOEFPASQOBRF-UHFFFAOYSA-N 480.377 7.331 0 40 JKAB CCC[C@H](C)NC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409322304 IXHXBPRODJUNET-AWEZNQCLSA-N 477.841 5.143 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1OC 409342824 HLDKYHOVGKSMGX-ZGFXFUDXSA-N 488.993 5.509 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)N1c1ccccc1 409347486 PZMKTENYABIRDG-AREMUKBSSA-N 459.376 7.359 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1OC 409348810 TVIBTCPXZQBISG-RIWZNOJBSA-N 468.575 5.164 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(F)cc3)C2=O)c1C 409351822 BBQQKGMSXXMEPJ-OYKKKHCWSA-N 490.556 5.697 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409358824 MEINWNLYNWEOKM-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O)Nc1cccc2ccccc12 409360904 OXCRQHZZBSGVNU-HAHDFKILSA-N 454.507 5.775 0 40 JKAB O=C(COc1ccc(Br)cc1Br)Nc1ccc(Cl)c(Cl)c1 670400 SUTQKFDLVPSNCX-UHFFFAOYSA-N 453.945 5.536 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4[C@@H](C)CCC[C@@H]4C)n12)CCCC3 873694 RUIIJSNVEZULJO-GJZGRUSLSA-N 457.669 5.223 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)c1ccccn1)c1ccc(Cl)cc1 1338997 PBIHCEXUZKBOMO-JOCHJYFZSA-N 453.995 5.634 0 40 JKAB Cc1ccc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NCc2ccco2)c2ccccc2)c(C)c1 1365015 UACUYWAAQJLOOA-XMMPIXPASA-N 473.598 5.674 0 40 JKAB O=S(=O)(Nc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccc(Cl)cc1 1392032 YMFINWCCPLXMTI-UHFFFAOYSA-N 461.292 5.799 0 40 JKAB COc1ccccc1-c1cc(C(F)(F)F)nn1-c1nc(-c2cccc(OC(C)=O)c2)cs1 1415759 OSPXAXRHKCCLIY-UHFFFAOYSA-N 459.449 5.616 0 40 JKAB Cc1ccc(C(=O)N2c3ccc(Br)cc3-c3c(ssc3=S)C2(C)C)cc1 2062324 GBEOEGHFEGYMHI-UHFFFAOYSA-N 462.459 7.173 0 40 JKAB CCOc1ccc2nc(-c3ccc(NC(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)sc2c1 2063547 CDHXGIKINKIAFH-UHFFFAOYSA-N 486.681 8.209 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CCCCC2 2081388 HMRJEEIMTPQCEA-ZDUSSCGKSA-N 470.418 6.297 0 40 JKAB COc1ccccc1[C@H](CC(=O)NCc1ccc(OC(C)C)cc1)c1ccc(OC(C)C)cc1 2092531 DCDFLGWEPABBRJ-HHHXNRCGSA-N 461.602 6.108 0 40 JKAB biogenic O=C(OCC(COC(=O)c1ccccc1)(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1 2170483 ZDSUOZRRHJVPSK-UHFFFAOYSA-N 480.516 5.453 0 40 JKAB CC(C)(C)c1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1 2187667 RIQJSFPZNDUEMQ-YVLHZVERSA-N 465.718 5.587 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2cccc(Cl)c2)cc1 2242179 CQKMOUVOBZRCLG-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB Cc1sc2nc(SCC(=O)c3ccccc3)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C 2339224 FPERKAXEQACKFW-UHFFFAOYSA-N 475.422 6.346 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2ccc(C)cc2C(C)(C)C)cc1 2403137 XNRMETIWJYICQT-UHFFFAOYSA-N 486.612 5.774 0 40 JKAB O=C(CCc1ccccc1)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@@H](c1ccccc1)N2 2408200 XXVOHKMDXGAIDK-GOTSBHOMSA-N 457.965 5.649 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccccc1F)N(c1nnc(CC(C)C)s1)C3=O 2410381 TYWNZIJGDGREJW-OAQYLSRUSA-N 463.534 5.349 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)cc1 2622829 XKFBGLCNVIEZRT-UHFFFAOYSA-N 464.406 5.800 0 40 JKAB O=c1c(-c2ccc(Br)cc2)coc2cc(OCc3ccc(Cl)cc3Cl)ccc12 2667580 WHVRSAUFDFSRAD-UHFFFAOYSA-N 476.153 7.108 0 40 JKAB biogenic Cc1ccc(-c2sc(=S)n3c4ccccc4c(=O)n(Cc4ccc(F)cc4Cl)c23)cc1 2693548 WNXPVURJVOGSRA-UHFFFAOYSA-N 466.990 6.861 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=S)NCCc1ccccc1)CC2 2718310 LEAWGOLKVWFKFQ-SANMLTNESA-N 490.669 5.416 0 40 JKAB C[C@H](Cn1cc(Br)cn1)c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1 2809672 JIGCTTWTYXQSEZ-LLVKDONJSA-N 496.797 5.082 0 40 JKAB O=C(CCCn1c(SCc2cccc(F)c2)nc2ccccc2c1=O)NCc1cccc(Cl)c1 2973392 NUXZJPUNSXIROL-UHFFFAOYSA-N 496.007 5.578 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1 3287311 UKENGNMTXGKIDG-QWJDJTSBSA-N 460.980 6.163 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Br)cc3F)nnc2-c2cccnc2)c(C)c1 3296258 FGYSTMQCAKSROD-UHFFFAOYSA-N 469.383 6.140 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)c1ccc(Cl)c(Cl)c1 3310975 HEWYSIDNLKKMDR-UHFFFAOYSA-N 455.775 6.887 0 40 JKAB CCOc1ccc(N2C[C@@H](C(=O)N(c3cc(C)cc(C)c3)c3nc4ccccc4s3)CC2=O)cc1 3325613 PZPORFRCRVCQRJ-FQEVSTJZSA-N 485.609 6.030 0 40 JKAB O=C(CSc1ccccc1)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 3344502 MRQPRKBIEHMMQZ-UHFFFAOYSA-N 451.016 6.789 0 40 JKAB CC(C)c1ccc(N(C(=O)Cc2ccc(-c3ccccc3)cc2)c2nc3ccccc3s2)cc1 3345241 ZCADNMCEGCZDMS-UHFFFAOYSA-N 462.618 7.994 0 40 JKAB CCCCc1ccc(-n2c(SCc3nc4ccccc4s3)nnc2-c2ccc(C)cc2)cc1 3350456 FZJXOUYQBXVJFJ-UHFFFAOYSA-N 470.667 7.487 0 40 JKAB O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1cc(Cl)ccc1Oc1ccccc1 3370609 XTHWMFNBXYKQRA-UHFFFAOYSA-N 450.705 6.235 0 40 JKAB aggregator Cc1ccc(-c2cc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3n2)o1 3383180 CVNHNRKWQUEFFH-UHFFFAOYSA-N 464.365 7.093 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 3506395 RRWUYQFZYGCKNG-UHFFFAOYSA-N 486.549 5.063 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)c1 3655607 LRSUWDRRAQIOEL-UHFFFAOYSA-N 461.945 6.767 0 40 JKAB O=C(CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1)OC1CCCCC1 6474841 ASTZVRSTIDBQMC-UHFFFAOYSA-N 456.999 5.501 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)CN=C(c2ccc(C(C)(C)C)cc2)c2c1sc1c2CCCC1 6547552 JDTNGAIGMOUYDR-MRXNPFEDSA-N 452.620 5.060 0 40 JKAB CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C 8740347 VRSWWVSJADGSFL-HSZRJFAPSA-N 480.561 5.262 0 40 JKAB biogenic COc1ccc2cc([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccccc3F)c(Cl)nc2c1 8771026 MCUHDLSPBCWJAW-VWLOTQADSA-N 473.935 6.336 0 40 JKAB CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1 8835631 XPHTUUIZXVCPNN-UHFFFAOYSA-N 486.391 5.430 0 40 JKAB O=c1/c(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)sc2nc3ccccc3n12 8854934 UVUSQMHYVKUYEM-FSJBWODESA-N 476.388 5.767 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4sc5ccccc5c4Cl)ccc3o2)cc1 8861756 UETLFHYDDJIRCG-UHFFFAOYSA-N 460.986 7.913 0 40 JKAB COc1ccc(C(=O)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1Br 8900346 DIPXXCJOOLGROY-UHFFFAOYSA-N 479.378 5.876 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cccc(OCc3ccccc3)c2)CC1 8904370 HPJFTCYBMIMXJL-UHFFFAOYSA-N 492.019 5.476 0 40 JKAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 9064636 UYXSDVIRVFULKT-UHFFFAOYSA-N 470.598 5.323 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3C[C@H](C)C[C@@H](C)C3)cc21 9119173 ZXOUPRXVXVUKQZ-RTBURBONSA-N 498.664 5.873 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccccn3)sc2c1 9187170 VCOWWZCOSIQFRK-QFIPXVFZSA-N 453.523 5.671 0 40 JKAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)cc1 9210629 GWYMEFLNMYFRLW-GVAUOCQISA-N 456.542 5.044 0 40 JKAB O=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 9219592 KULCOHFFAGDHRV-KRWDZBQOSA-N 499.571 5.083 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 9227711 KVFYGPBWIHDLMH-JOCHJYFZSA-N 450.604 5.311 0 40 JKAB Cc1cc(C(=O)CSc2nnc(COc3ccc(F)cc3)o2)c(C)n1Cc1ccccc1 9244387 JOEPJFAXYSBRCC-UHFFFAOYSA-N 451.523 5.229 0 40 JKAB Clc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)n2)cc1 9253779 FFTLAIXOCALGEW-OAHLLOKOSA-N 459.984 5.181 0 40 JKAB Cc1cccc(CSc2nnc(CNC(=O)C34CC5CC(CC(C5)C3)C4)n2Cc2ccccc2)c1 9390897 NRJFMAOGWZWXEE-UHFFFAOYSA-N 486.685 5.760 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4ccccc4)nc(SCc4ccc(Cl)cc4)c23)CO1 9463860 YYQUSTJRSWMHIO-UHFFFAOYSA-N 499.126 7.781 0 40 JKAB Cn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 9548669 QHSHTTJXGGGSOO-JOCHJYFZSA-N 482.968 5.659 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)c2ccc(NC(=O)CC(C)C)cc2)n1-c1ccccc1 9579813 XIJGDJYYCUDNQQ-UHFFFAOYSA-N 474.586 5.795 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2F)c(C(=O)c2ccccc2)c1 9600709 CAERTFWNNANDRC-UHFFFAOYSA-N 452.485 5.870 0 40 JKAB O=C(NC1CC1)[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)c1ccccc1 9671287 VSTQEPFYYVPPPE-DEOSSOPVSA-N 474.561 5.097 0 40 JKAB O=C(CSC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)Nc1cccc(Cl)c1 9674379 GEGPZSXHPXXFNS-NRFANRHFSA-N 460.946 5.043 0 40 JKAB CCOC(=O)c1ccc2ncc3c(-c4ccccc4)nn(-c4ccc(Br)cc4)c3c2c1 9675892 LOSPLUSBZMJZIO-UHFFFAOYSA-N 472.342 6.180 0 40 JKAB O=S(=O)(c1ccc(Cl)c(NC(=S)Nc2ccccc2C(F)(F)F)c1)N1CCCCC1 9716721 DLTPQTWCSXSNLN-UHFFFAOYSA-N 477.961 5.342 0 40 JKAB CCOc1ccc(-c2cnc(NCc3cccc(OCc4ccccc4)c3)n2CCOC)cc1 9720965 DQGLRNGOKBGUDU-UHFFFAOYSA-N 457.574 5.786 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2c(oc3ccccc32)c1=O 9749444 DWQCBLADXOUAMR-UHFFFAOYSA-N 455.967 5.635 0 40 JKAB CC(C)(C)[C@H]1CCc2sc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)cc2C1 9789103 NRHRNSYUUUEXAB-SFHVURJKSA-N 468.619 5.119 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3ccc(CC)cc3c2=O)cc1 9855844 SKZOLNHYQQYCDP-UHFFFAOYSA-N 468.553 5.005 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)n1nc(NCc2ccccc2)nc1NCc1ccccc1 9907504 PHOIWJYKXSDXQZ-UHFFFAOYSA-N 482.371 5.528 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@H](C)C(=O)Nc3ccc(C)c(C)c3)n2)cc1 9908108 KOHUEPPNBSECKS-OAQYLSRUSA-N 481.604 6.032 0 40 JKAB Cc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 9970988 KPSGHCJICPUMPB-UHFFFAOYSA-N 478.017 5.356 0 40 JKAB O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692368 IAJUCVOYQJYEFG-UHFFFAOYSA-N 477.413 5.327 0 40 JKAB Cc1c(O[C@@H](C(=O)c2ccc(Cl)cc2)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12 11692371 KQHNSDDZIBMQRL-SSEXGKCCSA-N 480.947 7.425 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccco3)nn2-c2nc(-c3ccccc3)cc(=O)[nH]2)cc1 12009118 VTBWEIYBNMIPMZ-UHFFFAOYSA-N 479.540 5.432 0 40 JKAB COC(=O)c1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)cc1 12274465 AOOQRIOLXZYWIG-UHFFFAOYSA-N 487.903 5.076 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2c(Cl)cccc2Cl)cc1 12311914 UJYSOHFUIJUJKO-QFIPXVFZSA-N 483.351 5.537 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@]2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12 12436841 PAVVBYSDAVHPHX-GDLZYMKVSA-N 478.642 6.992 0 40 JKAB CCc1ccc(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 12482928 VFUIWBPTQUQAPL-HHHXNRCGSA-N 478.633 6.216 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@H](C(C)(C)C)Cc2c1nc1ccccc1c2C(=O)O 12532338 TXTSUCDEUNVKTK-UZLGTAQGSA-N 465.597 6.885 0 40 JKAB COCCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1-c1cccc(C)c1 12820135 YFPGRFLLILVRPK-UHFFFAOYSA-N 486.641 5.240 0 40 JKAB COC(=O)c1c(COC(=O)c2cc(Cl)c(N)cc2OC)nc2ccccc2c1-c1ccccc1 12940472 DQEXWQMOISTBRO-UHFFFAOYSA-N 476.916 5.290 0 40 JKAB CCOc1ccccc1N1CCN(c2nc(CN3CCC(C)CC3)nc3sc4c(c23)CCC4)CC1 13095871 ZIRFNBUUVUHQFV-UHFFFAOYSA-N 491.705 5.137 0 40 JKAB Cc1cc(C)c2sc(N(Cc3ccccc3)C(=O)c3cccc(S(=O)(=O)N(C)C)c3)nc2c1 13137461 BILIWNJSCATEEI-UHFFFAOYSA-N 479.627 5.010 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 13388324 UFLAHIUVSYVZDB-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB Cc1cc2cc(CN(C3CCCCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498879 ZFXVMJABUFAGKQ-SANMLTNESA-N 476.669 5.779 0 40 JKAB Cc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)[C@@H](c2nnnn2Cc2ccco2)C(C)C)cc1 13500335 JLOMAMIHOJCYEV-HHHXNRCGSA-N 496.615 5.172 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c(ncn3nc(COc4ccccc4)nc13)O2 13540969 HUDSHYKZXPJRDT-QHCPKHFHSA-N 476.496 5.076 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)ccc3s2)cc1C 13584381 XZDADBKRBUFZCJ-UHFFFAOYSA-N 499.057 6.390 0 40 JKAB O=C(c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)N1CCCc2ccccc21 13646718 ZATOBUFYNBBKQJ-UHFFFAOYSA-N 482.605 5.675 0 40 JKAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)ccc1Br 13683650 VOUKWHRTEZILLQ-QGZVFWFLSA-N 467.363 5.266 0 40 JKAB COc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4Cl)=NN32)cc(OC)c1OC 13758752 KZUXPXZUZJLBRN-CJFMBICVSA-N 485.367 6.262 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2Cc2ccco2)cc1 13804441 WJXIHPYWFKDOIJ-UHFFFAOYSA-N 476.602 5.661 0 40 JKAB Cn1c(-c2ccccc2)c([C@@H]2c3ccccc3C(=O)N2CC(=O)NC(C)(C)C)c2ccccc21 13839059 BHRUBGDFVFKVGC-MHZLTWQESA-N 451.570 5.305 0 40 JKAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 13847450 GAQMOACDRCLKGN-UHFFFAOYSA-N 481.426 6.159 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2F)cc1 14413249 WILWLDZBTIWSIL-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB COc1cc(Br)cc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)c1OC 15016736 MMUPIOYNWAMGOL-VGSWGCGISA-N 471.376 5.770 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccncc1 15227683 PSRIXXJHZZUBSI-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB CCOC(=O)C1CCC(CNC(=O)N[C@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)CC1 15778783 ZHBSCARRJKBRES-INXVGGANSA-N 496.995 5.148 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 15905900 WQZBBAVVNYGCSQ-DBXIBMJQSA-N 472.588 7.042 0 40 JKAB Cc1cc2sc(NC(=S)NC(=O)COc3ccc(Cl)cc3Cl)nc2cc1Cl 16284253 XZNGEUUREIFDAN-UHFFFAOYSA-N 460.795 5.457 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cccc(I)c1 16451275 GVRWXKOYBWKOEX-FQEVSTJZSA-N 476.697 5.726 0 40 JKAB C[C@@]12CC3CC(NCc4c(OCc5ccc(Cl)cc5)ccc5ccccc45)(C1)C[C@](C)(C3)C2 16605711 ZXYNRDDYKIVUTK-HCWJTZRGSA-N 460.061 7.911 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3ccc(F)cc3)no2)n1-c1ccc(Cl)cc1 16843221 JVHQCTQOIMZEGK-UHFFFAOYSA-N 470.938 5.582 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)N(C)Cc3ccc(SC)cc3)C2)c2ccccc12 17972549 IRAYKOLZRYEQSN-HXUWFJFHSA-N 462.615 5.081 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2NC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c1 18006207 BHRCMWSTBZIPCV-FLCJAFJVSA-N 467.407 5.920 0 40 JKAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3ccccc23)cc1Cl 20006147 MXKGIJJIFGIJNO-DEOSSOPVSA-N 495.000 5.030 0 40 JKAB CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc(C(=O)OC(C)(C)C)c1C 20168007 ZLGLZEZBUSHOEM-UHFFFAOYSA-N 496.025 5.948 0 40 JKAB COc1ccccc1[C@@H]1CC(=O)c2cn3nc(SCc4ccc(Br)cc4)nc3nc2C1 20796558 WVDGYOHFWOVWSV-HNNXBMFYSA-N 495.402 5.100 0 40 JKAB S=c1[nH]nc(-c2ccccc2)n1NCc1ccccc1OCc1ccc(Cl)cc1Cl 22109974 ITNAOFQOMYXNMN-UHFFFAOYSA-N 457.386 6.237 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)ccc1OCc1c(F)cccc1Cl 22110310 XENNLWOKFRZTEI-UHFFFAOYSA-N 470.957 5.731 0 40 JKAB CC(C)c1ccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 22428290 QEECDHZFGTYLFO-LJQANCHMSA-N 454.567 5.022 0 40 JKAB Fc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)Nc3ccc(F)c(Cl)c3)CC2)cc1 22712135 WQWDAYUCXXTLCX-UHFFFAOYSA-N 475.967 5.861 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc4c(c3)oc3ccccc34)o2)cc1Cl 22744827 LZTVLIHAFGXLKA-JLHYYAGUSA-N 486.980 7.334 0 40 JKAB Oc1c([C@H](c2ccccc2Cl)N2CCN(c3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22851866 UZWXBFJGXMBENE-NRFANRHFSA-N 492.004 5.321 0 40 JKAB C[C@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(C(C)(C)C)cc1 22859963 SHRUGGONFDECCM-FQEVSTJZSA-N 477.678 5.339 0 40 JKAB Brc1cccc(-c2nc(CSc3nnc(NCc4ccccc4)s3)cs2)c1 23935596 MSRPALVPSHXXED-UHFFFAOYSA-N 475.462 6.329 0 40 JKAB CSc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1C(=O)N1CCC(C)CC1 26118450 YBIYTFRGODHVTG-UHFFFAOYSA-N 499.123 5.005 0 40 JKAB C[C@@H](Sc1nc(O)c2cnn(-c3cccc(Cl)c3)c2n1)c1nnc(-c2ccccc2)o1 26429789 GLUOFBBCURCLAZ-GFCCVEGCSA-N 450.911 5.078 0 40 JKAB O=C1CN(C(=O)Cc2cccc3ccccc23)[C@@H](c2ccc(F)cc2)c2ccc(Cl)cc2N1 28048054 CFEOWJLVIQEINZ-MHZLTWQESA-N 458.920 5.745 0 40 JKAB COC(=O)c1c(NC(=O)COc2cc(C)cc(C)c2)sc(C)c1-c1ccc(Br)cc1 28284441 ORJAUBISQXLTBR-UHFFFAOYSA-N 488.403 5.907 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 30869546 AGOZNFDYOFBCOJ-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)sc(C)c1-c1ccc(C)cc1 32707876 PFZFWIGVEAYMKF-UHFFFAOYSA-N 493.614 5.120 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)C(O)=NC2=S)cc1 33694100 CRGJZXSKSAEWGG-OEAKJJBVSA-N 497.576 5.380 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 33738266 RRMGMMWZAPUYMG-NRFANRHFSA-N 486.041 5.118 0 40 JKAB COc1cc(C(=S)N2CCCCC2)c(Br)cc1OCc1ccc(Br)cc1 33741750 AOHGZQHQCWGXEI-UHFFFAOYSA-N 499.268 5.961 0 40 JKAB CCc1ccc(N2C(=O)/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)SC2=S)cc1 35039349 BXONFESRPDMSJF-HZHRSRAPSA-N 466.027 6.887 0 40 JKAB CCOc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)ccc1O 36614749 GDDAKERLPJTVKL-DCMWAANBSA-N 463.618 5.822 0 40 JKAB Cc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(Cl)cc1Cl 41091736 MZKPVSSSKKFNAB-UHFFFAOYSA-N 475.441 5.398 0 40 JKAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1 45992794 ZQITVPOTWOUYGR-UHFFFAOYSA-N 456.372 5.618 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 57488106 YTCLLTJEMKWBOV-UHFFFAOYSA-N 462.383 5.485 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)COc3ccc(Cl)cc3)sc3c2CCCC3)cc1 58886045 ORSJUFYTTFCKBN-UHFFFAOYSA-N 454.979 5.859 0 40 JKAB O=C(CSc1ccccn1)Nc1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1 59417645 FRQJGBCJLVFRAG-UHFFFAOYSA-N 499.686 7.304 0 40 JKAB c1ccc([C@@H](Nc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)[C@H]2CCCO2)cc1 62626265 DTNMUJOEDGKBTG-HYBUGGRVSA-N 492.670 5.584 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)NCc1cccc(Cl)c1 67207998 YXFRBVLRPDMEHP-UHFFFAOYSA-N 476.842 5.074 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc2cc(Cl)ccc2o/c1=N\c1ccc(OC(F)(F)F)cc1 67293016 DYBYSLINPIUEJN-BNTMWCHCSA-N 466.843 5.126 0 40 JKAB CCc1ccc(C(=O)CSc2nnc(COc3ccccc3F)n2[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 102225028 WDIWGDYFJFISKQ-HMNCIZAVSA-N 493.648 6.531 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13C=C(C(C)C)[C@H](C[C@@H]12)c1c(OC)ccc(OC)c13 105367645 RBBZVTLSFMUCIE-AZRRHSLPSA-N 452.635 6.421 0 40 JKAB biogenic O=C(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)[C@H]1CC=CC[C@@H]1c1nc2ccccc2s1 106157300 CEUWVJGZHOLWTA-QNWVGRARSA-N 482.049 5.189 0 40 JKAB C[C@H]1CC[C@@]2(C)CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@]3(C)CC[C@@H]3[C@](C)(C(=O)O)[C@@H](O)CC[C@]34C)[C@@H]2[C@@H]1C 106755927 YIMHGPSYDOGBPI-LFXTYYCJSA-N 470.694 6.269 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5cccc(=O)o5)CC[C@H]4[C@@H]3C[C@H](OC(C)=O)[C@@H]2C1 118927289 JIXFLADOJASNHC-XPIODVDPSA-N 470.606 5.239 0 40 JKAB CCOC(=S)S[C@H]1C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OC(C)=O)CC[C@H]4[C@@H]3CC[C@@H]2CC1=O 118932308 GAIUIGKBBLJCQM-BKGRRPOGSA-N 452.682 5.563 0 40 JKAB CCc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 139553809 NBJHJAGFARMJAO-UHFFFAOYSA-N 463.386 5.390 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 222695192 BMQHWONJVGVCDU-NRFANRHFSA-N 485.452 5.698 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C(C)C)o2)c(Br)c1 222850109 MWQZXPWIRPINRX-SFTDATJTSA-N 456.409 5.793 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 222905577 AQOBKISENZSIRU-CQSZACIVSA-N 487.880 6.071 0 40 JKAB COc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223084736 FABHRGBXMQLVMO-QFIPXVFZSA-N 472.629 5.549 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2cc(C)cc(C)c2)cc1 223163644 RBNSMBHMRSGMPW-QFIPXVFZSA-N 476.642 5.173 0 40 JKAB Cc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C(=O)Cc2ccccc2)cc1 223352059 AHQMLQGXKGTNJO-PMERELPUSA-N 462.593 5.624 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(CC)cc1 223364884 HQCBLONNJKTGIE-KRWDZBQOSA-N 465.421 5.268 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 223409902 MLNZRGTZXURVJE-VWLOTQADSA-N 499.051 5.489 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCOc3cccc4ccccc34)ccc2C)cc1 223534887 CSAQWEUOWOZZBG-UHFFFAOYSA-N 474.582 5.066 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223692872 AHHYDKSSXVWIKL-RBISFHTESA-N 490.619 5.322 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 223838350 VICFRVNRSXCWSJ-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 223922263 KWSUQCXFQJPORF-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCC3)c2C)cc1 223970665 PLJIEZQHPIJFAG-UIOOFZCWSA-N 473.646 5.751 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 223988608 UDDAEKUEWPCUJS-JWQCQUIFSA-N 486.622 5.961 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)cc1Cl 224041737 LHYRMCRSDHGVSY-GOTSBHOMSA-N 471.026 5.320 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 224582721 ZHEGHADUTCCVDL-RPWUZVMVSA-N 496.419 6.834 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccc(C)cc1 224627605 GJDQBPPBHUYBGI-SANMLTNESA-N 450.623 5.063 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(C3CCCCC3)c2)N1c1ccc(Oc2ccccc2)cc1 224654195 FFUZSFCOHPQPFB-URLMMPGGSA-N 494.664 7.358 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c1 224864203 IISQDSYKTWVTJI-RPWUZVMVSA-N 460.990 5.717 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 224913552 IJEGTVQKMFXBDE-CQSZACIVSA-N 473.853 5.682 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224940199 LFWCECDBVGFAAL-UHFFFAOYSA-N 467.750 6.355 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCSCc1ccc(Cl)cc1 224974705 MRRAEMQOQCFVKB-JCMHNJIXSA-N 471.047 5.530 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 225096564 BJLDFWPYQDUGJI-VWLOTQADSA-N 470.654 5.624 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 225175392 BPUQHWCSKHROJL-JKSUJKDBSA-N 485.452 5.698 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1 225202045 WYUPIJZBTYRUAW-GOSISDBHSA-N 477.468 5.265 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1Cl 225226233 FNVOZRLTFATHLN-KRWDZBQOSA-N 491.857 5.511 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225238968 NTXHMLBTJUXWIM-VQTJNVASSA-N 489.591 5.051 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225579853 GUXPEKBEULESBP-ATIYNZHBSA-N 499.655 5.611 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1F 225616476 GAORZBHJNNPZFT-KAYWLYCHSA-N 499.615 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 225720208 FUXCOJKHGNZRLR-AFMDSPMNSA-N 499.482 6.801 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(Cl)cc(N2CCCCCC2)n1 225923338 HGRHIJFOOUGRCW-UHFFFAOYSA-N 476.433 5.910 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225976409 ONKHJSXFVVLELV-FQEVSTJZSA-N 496.700 5.393 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 226405334 UTDUNZNSGCGVMQ-CSBGOFLKSA-N 484.596 5.158 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)cc(C)c2nc1O)C[C@H]1CCCO1 253500603 XXQLJADZXNWFNE-RPWUZVMVSA-N 478.641 5.181 0 40 JKAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)C3(c4ccccc4)CCOCC3)CC2)n1 257284609 PDLQKDQBRYGDCQ-UHFFFAOYSA-N 457.574 5.032 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CCc3cccc(F)c3)CC(=O)O)ccc2O1 257300463 RUJQOERHCGDVDA-MUUNZHRXSA-N 495.978 5.114 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(C)cc(C)cc3C)ccc2Cl)c(C)c1 408546143 CLDWAALTIQTLLM-UHFFFAOYSA-N 456.995 5.935 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1NC(=O)c1cccc(Cl)c1 408553936 XLEGCUOAEBLZNO-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 408561112 GRCACDGVRPLHBT-UHFFFAOYSA-N 467.736 5.496 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)Cc2ccccc2F)cc1 408586209 LXGIIEONOIJVPN-UHFFFAOYSA-N 468.594 5.396 0 40 JKAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]12 408621612 NBGJXTGEEAEUKU-FGEXJBCWSA-N 462.332 5.133 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccc(F)cc2)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 408632404 FOSJIDRPUUDGJP-BKUYFWCQSA-N 482.920 6.326 0 40 JKAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)cc1 408638050 BRQDMCSGUQEENS-INIZCTEOSA-N 481.346 5.242 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408654119 JUTNVYMPBSTZMV-JUJAOGAQSA-N 468.767 5.746 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(OCc2ccccc2)cc1)c1cccc(Cl)c1 408682387 XYTCIHJYFQVZJJ-UHFFFAOYSA-N 472.994 5.104 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccccc2)cc1Cl 408694023 HJOHHKKEXMGILG-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 408694072 AMLAUQGZYHRQLU-MRXNPFEDSA-N 478.492 5.221 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nn2-c2ccccc2C)c1 408699334 WKGIHUXHORGNEZ-UHFFFAOYSA-N 489.417 6.689 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccccc2OCc2ccccc2)C1=O 408805409 AVOMNCBNMWBEPN-TYTLVINDSA-N 483.657 7.320 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O 408819081 WPMQRYVJGQWOEH-QBXCURPISA-N 483.657 7.320 0 40 JKAB Cc1cccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2sc3cc(Cl)ccc3c2Cl)c1 408840435 YUWGERCIDLNSMS-UHFFFAOYSA-N 495.387 6.417 0 40 JKAB COc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccc(Br)cc3)OC2=O)cc1 408847005 SEZRQFZQYIVRDX-XSFVSMFZSA-N 478.298 5.021 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccccc4Cl)c(OCC)c3)C(=O)O2)cc1 409008848 MRNQNWSJNLIISV-HAHDFKILSA-N 477.944 6.061 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)NCCSC1CCCCC1)S(=O)(=O)c1ccccc1 409028390 MXEPDBKHJHQAGF-UHFFFAOYSA-N 481.083 5.026 0 40 JKAB CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)N(C)C1=S 409037407 NLNGGMPLMLNDKZ-YVLHZVERSA-N 455.794 5.646 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1 409100069 PNXDUDCBABSMTE-UHFFFAOYSA-N 487.387 6.419 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Cl)ccc1OCc1ccc(Br)cc1 409120510 WMPMNHDIUBUXAH-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 409126203 DWBDQTDKCGBXHG-RGVLZGJSSA-N 483.929 5.202 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)o2)cc1 409152118 AFXANWBOPPOCQN-UDWIEESQSA-N 496.928 5.062 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1cccc(Br)c1 409156862 UAJXCWPCPHSECF-LPYMAVHISA-N 498.373 6.404 0 40 JKAB S=C(c1cn(Cc2ccc(Br)cc2)c2ccccc12)N1CCc2ccccc2C1 409196565 PMESRGGKMGCATR-UHFFFAOYSA-N 461.428 6.186 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2-c2nc3ccccc3s2)c(Cl)c1 409260158 LRMKDLJTFKMFCU-UHFFFAOYSA-N 465.199 7.612 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409360748 NAVHNCKEZVZEIK-UHFFFAOYSA-N 481.474 6.077 0 40 JKAB Fc1ccccc1COc1c(Br)cc(CNc2cccc(Cl)c2)cc1Br 409371184 FXYQACPGHLDOAJ-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C1=O 409373299 GTTMDXFYJFOHDJ-VCHYOVAHSA-N 489.391 5.058 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1cccc(C)c1C 409377968 MFPUFQXBTSVTOP-UHFFFAOYSA-N 496.607 7.124 0 40 JKAB COc1ccc(OC)c(CCc2nc(-c3ccc(OC)cc3OC(C)C)ccc2C(=O)O)c1 585265587 OOLLCQVWJOVNIK-UHFFFAOYSA-N 451.519 5.045 0 40 JKAB CCN1CCCCN(C(=O)c2cccc(Cl)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643550386 YNBRCNPCMNGWMR-VWNXMTODSA-N 454.998 5.428 0 40 JKAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)Cc1ccc(Cl)cc1)CC2 643565350 XHBJBRKUDZWGNA-UHFFFAOYSA-N 497.079 5.535 0 40 JKAB COc1cccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)COc2ccccc2)c1F 643575410 DXKQMQZBWGBUEU-UHFFFAOYSA-N 476.592 5.967 0 40 JKAB COc1ccc(-c2nc(-c3c(C)n(C)c4ccc(OC)cc34)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547139193 MVSSTGNDDYYQMZ-UHFFFAOYSA-N 471.513 5.195 0 40 JKAB biogenic Cc1ccc(NS(=O)(=O)c2ccc(-c3nc(-c4c(Cl)cccc4Cl)no3)cc2)cc1 1615610119 BJZQHIGITVHRRX-UHFFFAOYSA-N 460.342 5.820 0 40 JKAB Cc1cccc(Oc2ccc(N3C(=O)N[C@@](C)(c4cccc(Br)c4)C3=O)cc2)c1 1615613534 WBVOQBTYCLICCS-QHCPKHFHSA-N 451.320 5.521 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 865730 PCJIUEFIPGMTKO-WFASDCNBSA-N 460.403 5.876 0 40 JKAB COc1ccc(/C=C/C(=O)Oc2ccc(Br)cc2C(=S)N2CCCCC2)cc1OC 885716 JLQRVBNETXNWQD-YRNVUSSQSA-N 490.419 5.247 0 40 JKAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)Nc1ccccc1Cl 890197 MQNSRLAVFRFOKH-UHFFFAOYSA-N 481.984 5.462 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccccc3SCC(=O)Nc3ccccc3)cc12 929796 ROKSARZCUZSDBX-UHFFFAOYSA-N 498.633 6.379 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccccc2)Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 1339774 AEEXLQDMTZVMON-UHFFFAOYSA-N 474.586 5.106 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3n2)cc1 1579739 YTMWYACTRNTCIE-UHFFFAOYSA-N 490.403 7.200 0 40 JKAB CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1 1650233 BRRNOCJIAXDCCX-UHFFFAOYSA-N 470.518 5.866 0 40 JKAB biogenic,in-vitro CCOC(=O)C(C(=O)O)(C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 1709229 SULQJKVPDJTIQW-UHFFFAOYSA-N 464.561 6.285 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 1944446 SSWPUCUKBRVKGQ-CQSZACIVSA-N 450.000 5.747 0 40 JKAB COc1ccc(/C=C/C(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)cc1OC 2062328 OJOISJICEDRHTI-ZRDIBKRKSA-N 455.626 6.518 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)c2C(N)=O)C1 2092710 IQZUSYOLGPDBMA-MBSDFSHPSA-N 478.683 6.470 0 40 JKAB CCC[C@@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 2112663 QEVXBZJTNQAORY-OAQYLSRUSA-N 461.514 5.125 0 40 JKAB biogenic COc1ccc(OC)c(-c2nc(C(=O)NCc3ccc(F)cc3)cc3c2[nH]c2ccccc23)c1 2125849 SERNYIOENRAQPJ-UHFFFAOYSA-N 455.489 5.469 0 40 JKAB biogenic Cc1ccc(NC(=O)c2nn3c(c2Br)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)cc1C 2302270 SAUBZRNLZZIXIK-HIFRSBDPSA-N 499.356 6.237 0 40 JKAB C[C@H]1CCc2c(c3ccccc3n2C(=O)CSc2nn(-c3ccccc3)c(=S)s2)C1 2325929 UTAFKSPKVRSCQY-HNNXBMFYSA-N 451.642 6.175 0 40 JKAB CCCCCC(=O)NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 2347848 JSOYZKFLXORYNQ-UHFFFAOYSA-N 451.979 6.695 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1cccc(O)c1)N(Cc1ccccc1Cl)C3=O 2355099 QDFUSBKHYSFCGS-JOCHJYFZSA-N 466.320 5.859 0 40 JKAB Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc21 2404246 JCBFALWKRSFBFJ-UHFFFAOYSA-N 450.995 5.320 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2ccc(Br)cc2)cc1 2425797 WTFLDDHTJIOTDM-UHFFFAOYSA-N 493.401 6.084 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(F)cc3C)cc12 2685480 LKJRZIILHKGBBM-UHFFFAOYSA-N 497.500 5.370 0 40 JKAB CCOc1ccc(C(=O)c2cn(Cc3ccccc3OC)c3ccc(OCC)cc3c2=O)cc1 2687704 HIXIIYAJAWGTSU-UHFFFAOYSA-N 457.526 5.087 0 40 JKAB COC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)sc2c1CC[C@H](c1ccccc1)C2 2756376 GFSHILHTGTXODB-UEICXMAYSA-N 486.420 6.766 0 40 JKAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1ccc(-c2ccc(I)cc2)o1 3082946 WXWKQSLWOCUFLC-BOPFTXTBSA-N 475.669 5.549 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCCc3ccccc3)c2c1C 3277161 GMZSPYJNGOLMBV-UHFFFAOYSA-N 463.628 6.123 0 40 JKAB O=C1NC(=O)c2c(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4Cl)nc4ccccc34)cccc21 3315499 NVZWHWGDNHYGRX-UHFFFAOYSA-N 496.737 5.998 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)c3nn(CC)c(=O)c4ccccc34)cc12 3335704 LOSNNCPUHUUPNM-UHFFFAOYSA-N 482.492 5.226 0 40 JKAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)c1 3655613 DBDDFIWBKNQHIC-GOSISDBHSA-N 475.972 7.155 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1Cc1c(F)cccc1Cl 3769148 CVOWPUMNINHHLY-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6135508 JIQOJIVFYSWEGK-UHFFFAOYSA-N 455.627 6.107 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2c(C)cccc2C)n1-c1ccc(C)cc1 6280240 MYHHILSNRVUUKA-FQEVSTJZSA-N 472.614 5.987 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)cc1Cl 6288752 FEOXINBBMAOAHS-UHFFFAOYSA-N 488.421 6.406 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 8445979 PYGRROYDCZJIBZ-UHFFFAOYSA-N 496.057 6.019 0 40 JKAB CCSc1nc2ccc(NC(=O)c3sc4nc(-c5cccc(OC)c5)ccc4c3N)cc2s1 8451041 GVHUYBSQMMBMQC-UHFFFAOYSA-N 492.651 6.528 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccccc1Cl 8453256 JMPXMGRZPFATID-MBSDFSHPSA-N 470.787 7.202 0 40 JKAB CCc1ccc(Cc2cnc(NC(=O)c3oc4ccccc4c3COc3cccc(C)c3)s2)cc1 8818930 IYJVNGSXOIWBQE-UHFFFAOYSA-N 482.605 7.182 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1 8831855 MWRLDEBGAHWVFY-UHFFFAOYSA-N 465.361 7.782 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c(OC)c4)cc3n2)c(C)c1 8832214 ZUVBHSNCBQUYFA-UHFFFAOYSA-N 473.577 5.153 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)ccc1OCCC(C)C 8846272 RZLBRRZBIWJEQR-HHHXNRCGSA-N 498.579 5.675 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3c(C)cccc3C)CC2=O)cc1 8871510 ZMIWVMMCQZZANW-QHCPKHFHSA-N 453.586 5.815 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)c4cc(Cl)cc(Cl)c4OC)ccc3Cl)nc2c1 8899258 ROPONQJHWFDBRA-UHFFFAOYSA-N 475.759 7.278 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(Br)cc3)n2C(C)C)cc1 9120510 UDMTUDNMPXCAMW-AWEZNQCLSA-N 475.412 5.416 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccc(N(C)C)cc5)nc4c32)cc1 9159531 YKISYDXTAXWTKD-SANMLTNESA-N 499.574 6.305 0 40 JKAB CCOc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3-c3ccc(OCC)cc3)n2)cc1 9185114 UHEMOCBKPCHRRG-UHFFFAOYSA-N 499.596 6.074 0 40 JKAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(Cl)c(Cl)c3)=NN12 9232664 OSMIARPOUGEAAF-IBGZPJMESA-N 481.221 5.721 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1 9238395 TWFVYAIMYMPCKF-FCHUYYIVSA-N 459.550 5.099 0 40 JKAB CCCN(CCC)C(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(OC)c(Cl)c1 9238756 RQNCLNOCOGHBNP-NHCUHLMSSA-N 486.041 5.015 0 40 JKAB Cc1ccc(C)c(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)c1 9290574 SCMBRGBBTHJBKM-ISKFKSNPSA-N 451.339 6.447 0 40 JKAB COc1cccc(-c2nnc(SCc3ccc(C(C)(C)C)cc3)n2-c2ccc(Cl)cc2)c1 9307325 ZSDKLTIXZPCHMO-UHFFFAOYSA-N 464.034 7.186 0 40 JKAB CCCn1c(NCc2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)nc2ccccc21 9356899 ADVGPKYFKIUDMC-HKBQPEDESA-N 485.635 7.414 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccc(Cl)cc5)nc4c32)cc1 9359571 KPYUBKDOBWMRPL-NRFANRHFSA-N 456.889 5.445 0 40 JKAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2S[C@@H](C)c2ccccc2)cc1 9382884 VWFBWXCXEMOAAN-KRWDZBQOSA-N 474.611 5.554 0 40 JKAB Cc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)cc3n2)cc1 9425690 GBGRODBIWBYIMO-UHFFFAOYSA-N 490.803 5.816 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nc(SCC)ncc2Cl)cc1 9431795 LLLOJJBYQPZQSQ-UHFFFAOYSA-N 481.961 5.870 0 40 JKAB C[C@H](COc1ccccc1)COc1ccc(Cl)cc1/C=c1\sc2nc3ccccc3n2c1=O 9434926 FYNNKFWWCLPOOM-SNNLMFDCSA-N 476.985 5.204 0 40 JKAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1ccc(N2CCCCC2)cc1 9464589 ZHSJLJVEPSQPPF-IBGZPJMESA-N 461.635 5.313 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@H]1c1ccc(F)cc1 9500356 SNMFLFNLJLXUFE-RPBOFIJWSA-N 470.573 6.316 0 40 JKAB CCNc1cc(C)nc(Nc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)n1 9572445 ROBXJIKKMNMBOW-UHFFFAOYSA-N 459.575 5.428 0 40 JKAB O=C(CCCCCn1c(=O)c2sccc2n(Cc2ccccc2Cl)c1=O)Nc1ccccc1 9598782 YXLJYAHAVMCLRS-UHFFFAOYSA-N 482.005 5.126 0 40 JKAB CSCC[C@@H](NC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1)c1nc2ccccc2[nH]1 9634954 HHYWLLJVDGUZJP-HXUWFJFHSA-N 494.690 5.011 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1ccc(Cl)cc1C 9668119 HIWVINJJSRRQGQ-UHFFFAOYSA-N 498.029 5.826 0 40 JKAB COc1cccc2sc(N(Cc3ccccn3)C(=O)CCSc3ccc(F)cc3)nc12 9716972 HAFDNMWAPJILSK-UHFFFAOYSA-N 453.564 5.555 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Sc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)cc1 9805659 WPHNWFFMVVALSA-HNNXBMFYSA-N 465.575 6.115 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(oc4ccccc43)c2=O)cc1 9834418 HLZKNRQWRQONFQ-UHFFFAOYSA-N 489.528 5.401 0 40 JKAB CCc1ccc(-c2noc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)n2)cc1 9864838 RXOFHLOWAFKLAZ-UHFFFAOYSA-N 467.982 5.750 0 40 JKAB Cc1ccccc1NC(=O)[C@@H](C)Nc1nc(Nc2ccccc2F)nc(Nc2ccccc2F)n1 9933758 ILZLIJZNMXZZMB-MRXNPFEDSA-N 475.503 5.385 0 40 JKAB COCCCn1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c1C 10015197 OSSMGUHMUIAGIV-UHFFFAOYSA-N 456.612 5.473 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCC4)cc3)n2)cc1 10220625 TZBKLBYOELHSSW-UHFFFAOYSA-N 485.631 5.024 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc(Cl)cc1Cl 10316904 YQUDLIAIJRKGJR-UHFFFAOYSA-N 474.344 5.562 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nc3ccccc3s2)c(Br)c1 10964943 PTJUHWPERKTMHU-UHFFFAOYSA-N 472.227 5.861 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Cl)c(C(F)(F)F)c2)s1)c1cc2ccccc2c(=O)o1 11689989 FXEDAYBSZVBMJL-UHFFFAOYSA-N 464.852 5.765 0 40 JKAB CN(C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)c1ccc(OC(F)(F)F)cc1 12469520 ZQEUIAUWNOKRCE-CZUORRHYSA-N 474.361 5.312 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 12478372 NFHWFDWWOMOYJQ-AREMUKBSSA-N 473.573 5.383 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(C(C)C)cc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)s1 12484977 OQXOFZVCHACFAL-SANMLTNESA-N 489.685 6.720 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3ccc(F)cc3)(N3CCCC3)C(C)(C)C)ccc21 12524686 RAHBFUYGIPXNKZ-MGBGTMOVSA-N 461.565 7.921 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)Nc1ccc(Cl)cn1 12549932 MVSYQFCICHIZSV-CQSZACIVSA-N 462.044 5.603 0 40 JKAB CN(C)S(=O)(=O)c1cc(NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)ccc1Cl 12561227 XWEYXJNKDRSUBP-UHFFFAOYSA-N 483.952 5.197 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(C(F)(F)F)nn2[C@@H]1c1ccc(C(C)C)cc1 12600334 MKQRCTHLYBFBPW-HXUWFJFHSA-N 471.483 5.357 0 40 JKAB Cc1cccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2[C@H]2CCCC[C@H]2C)c1 12620174 CYJJTLOQEMFULT-XXBNENTESA-N 460.672 7.421 0 40 JKAB O=C(/N=c1\oc(-c2ccccc2)c(-c2ccccc2)n1C(=O)c1ccc(F)cc1)c1ccc(F)cc1 12631833 LRHUFTFWYUNZBX-OVXWJCGASA-N 480.470 6.123 0 40 JKAB C[C@H](NC(=O)C(=Cc1ccccc1C(F)(F)F)C(=O)N[C@H](C)c1ccccc1)c1ccccc1 12648612 MCEMCIPJPJBTGZ-KDURUIRLSA-N 466.503 5.844 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c(C)n1C[C@@H]1CCCO1 13146228 GQNYEYWHHWPRTE-QFIPXVFZSA-N 486.543 5.678 0 40 JKAB CCCOP(=O)(OCCC)[C@H](NC(=O)COc1cccc2ccccc12)c1ccccc1 13303900 JMJKVXVSIUDALS-VWLOTQADSA-N 455.491 6.080 0 40 JKAB Cc1ccc2ccccc2c1NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 13372393 GVHKYVMUGZRYDM-UHFFFAOYSA-N 457.360 7.923 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13499326 MOZHNAWOZXZCNM-SANMLTNESA-N 488.611 5.296 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500452 RUYPURMEWLAMSH-AREMUKBSSA-N 488.636 5.629 0 40 JKAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1cccc(OCc2ccccc2)c1 13684615 XTAOHAIVUNWWMB-UHFFFAOYSA-N 450.538 5.490 0 40 JKAB CC(C)(C)c1cc(/C=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc(C(C)(C)C)c1O 13768597 KTQXXUDQYQJJHE-SYHWEURASA-N 477.605 5.309 0 40 JKAB CCCCn1nc(C)c2c(C(=O)Nc3ccc(Cn4cc(Br)cn4)cc3)cc(C)nc21 13961447 KXSDLHJWGURLQJ-UHFFFAOYSA-N 481.398 5.108 0 40 JKAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)c1cccs1 14121980 ZSOOFJOYGASQES-TZIWHRDSSA-N 475.639 5.105 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c1C 14126247 DURXTBZXAHOFHP-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 14157324 ILOANDJSPQAAJO-UHFFFAOYSA-N 466.537 5.232 0 40 JKAB O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1Cl)[C@@H](Sc1ccccc1)c1ccccc1 14182116 RGUHBSVZFOVOLA-VWLOTQADSA-N 489.044 6.797 0 40 JKAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(Cl)cc1Cl)c1cc(Cl)ccc1Cl 14397615 VXXWGSCARJVUSU-UHFFFAOYSA-N 484.232 5.163 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2C(C)(C)C)cc1 14666363 SGQPDFBKEJUJGU-UHFFFAOYSA-N 466.603 5.419 0 40 JKAB CCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccccc1 15945237 KJYVBYJUZCOAPA-WNSKOXEYSA-N 462.571 5.345 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(O)c(I)c2)N3)C1 15945781 LMQKLEBWAWGSFI-SGTLLEGYSA-N 496.414 6.028 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1 15980024 CCYMXBAWIJOLDU-UHFFFAOYSA-N 475.629 6.865 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1cc(Br)ccc1Cl 16008629 RABOLKALEDMBCC-UHFFFAOYSA-N 475.220 6.152 0 40 JKAB CC[C@@H](Sc1nnc(CNc2cccc(OC)c2)n1C1CCCCC1)C(=O)Nc1cc(C)on1 16122191 HJDKCUUKIKOPMU-HXUWFJFHSA-N 484.626 5.210 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1 16399413 YDHYICIEXLMNGL-VQHVLOKHSA-N 460.342 5.365 0 40 JKAB BrC1=C(Br)C(Br)(Br)c2nc3ccccc3nc21 16545529 VCRZLWVTQBMGIX-UHFFFAOYSA-N 483.783 5.044 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2-c2nc3ccccc3s2)C1 17246212 VGGNKJFKCRNOEP-CQSZACIVSA-N 487.606 5.384 0 40 JKAB CC(=O)NCCCc1ccc(-c2csc(NC(=O)Cc3cccc(C(F)(F)F)c3)n2)cc1 18706359 VUYAFCOBKVWEFU-UHFFFAOYSA-N 461.509 5.079 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2)cc1 20037246 PNJCZHAVMUWRTM-HHHXNRCGSA-N 470.594 5.624 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccc(OC)cc1 20107295 JHYIQFKGVQXJAW-DEOSSOPVSA-N 487.021 5.196 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)ccc1Cl 20244150 YEKGGKLDEMOWPA-RUZDIDTESA-N 495.000 5.196 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(OCCCC)c3)sc2c1 20411579 COUYBZPNPVKDLS-UHFFFAOYSA-N 485.631 5.559 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 20455111 HENHERPFRZLKFG-SANMLTNESA-N 498.620 5.242 0 40 JKAB O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCN(c2ccccc2F)CC1 20533845 OYVAEFCVOUOFTO-UHFFFAOYSA-N 451.954 5.718 0 40 JKAB CC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@H]3C)cc2)cc1 20572262 XNBVIJYXYSXCTA-MRXNPFEDSA-N 497.617 5.367 0 40 JKAB Cc1cccc(N2C(=O)CS[C@@]23C(=O)N(Cc2c(F)cccc2Cl)c2ccccc23)c1 20573878 NIDKKOKJXNZLEG-DEOSSOPVSA-N 452.938 5.267 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2nn(-c3ccc(C(C)C)cc3)nc2c1 20610527 OVIAIROJLMMSMG-UHFFFAOYSA-N 455.345 6.112 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)COc1ccc(Br)cc1 21580756 CSOXHJVOSUNTEQ-UHFFFAOYSA-N 452.308 5.019 0 40 JKAB CC(C)c1ccc(Sc2ccc(N3CCC(C(=O)OCc4ccc(Cl)cc4)CC3)nn2)cc1 21658432 ISUNNGGPFJKSGY-UHFFFAOYSA-N 482.049 6.364 0 40 JKAB CC(C)c1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1 22303399 ZKAWIJUXWWDUBW-SANMLTNESA-N 462.615 5.199 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22320062 XLEMUSMJNMZJOQ-HSZRJFAPSA-N 487.021 5.120 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2)cc1 22536973 IKXQNIRMXHWQTC-OAQYLSRUSA-N 496.629 5.068 0 40 JKAB O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc2ccccc2c1 22564738 BJRIOSWOLDDSMR-UHFFFAOYSA-N 457.946 5.354 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=S)NC(=O)CC(C)C)cc1 22578917 VPGLIJZEQBPSTG-UHFFFAOYSA-N 467.418 5.624 0 40 JKAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 24905609 YMZQXCKUHAETAA-UHFFFAOYSA-N 482.487 6.037 0 40 JKAB CCOC(=O)c1c(CSc2nnc(Cc3cccs3)n2C2CC2)nc2ccccc2c1C 25057800 CPAHHFQNTHJDQI-UHFFFAOYSA-N 464.616 5.591 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 26781432 MYBALPAZTSJIAM-KULMNKMISA-N 464.694 5.232 0 40 JKAB Cn1c(=O)n(C)c2cc(Sc3ccccc3)c(NC(=O)c3ccc(Br)cc3)cc21 28049117 RZTNKOINTJXUNL-UHFFFAOYSA-N 468.376 5.043 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccc(C(C)C)cc4)ccc3o2)cc1C 32116555 PBQDOEIVXAGOCM-UHFFFAOYSA-N 473.598 6.127 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116706 JCNJDAMRABXGBN-UHFFFAOYSA-N 473.710 5.877 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccccc2)c1 32686365 GPBZFCIEAKDELL-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB CCCCOc1cc(/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)c3ccccc32)ccc1OC 33039530 VMLKVSRKCWPFQO-KOEQRZSOSA-N 471.553 5.606 0 40 JKAB O=C(C1CCN(c2ncnc3c2oc2ccccc23)CC1)N1CCC(Cc2ccccc2)CC1 33290441 VZSRYLIYNHHBRA-UHFFFAOYSA-N 454.574 5.074 0 40 JKAB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc(Br)c(Br)o1 35201199 KJMPQTRNGBBNOL-SSDVNMTOSA-N 473.124 5.064 0 40 JKAB O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 35646254 YUFARPJSFDITCZ-NVMNQCDNSA-N 484.191 7.452 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CNc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1 36613711 BRCAMXVWISISEI-UHFFFAOYSA-N 457.887 6.230 0 40 JKAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccco1)c1nc(-c2cccc(C(F)(F)F)c2)no1 37133195 YHLLMTVPDYGEJM-GFCCVEGCSA-N 461.469 5.719 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3cc4ccccc4o3)s2)cc1 39742901 CIXAGGXNQJDIEC-UHFFFAOYSA-N 470.510 5.465 0 40 JKAB COC(=O)Cc1ccc(-c2nc3cc(-c4ccccc4)cc(Br)c3o2)cc1Cl 41127458 PSQMUPBJIXDQGX-UHFFFAOYSA-N 456.723 6.293 0 40 JKAB CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2c(-c3ccccc3)csc2c1=O 45972195 KOAHQLNSNGFGRG-UHFFFAOYSA-N 470.019 5.207 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1c(Cl)c(C)c(Cl)c(C)c1Cl 57312971 VYAOWZRFEVKDQH-UHFFFAOYSA-N 481.763 6.435 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)CC1 57317150 PISPQCRAPQINMK-UHFFFAOYSA-N 490.456 6.155 0 40 JKAB CC(C)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)c1 57473511 BYDGLWFCBFYDNQ-UHFFFAOYSA-N 463.628 5.555 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(=O)(=O)c2ccccc2)c(C)c1 59475298 VCPCPQDUZXXIRH-UHFFFAOYSA-N 485.609 5.123 0 40 JKAB O=C(Nc1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1)c1ccccc1 59483372 DGAHFDLHHROJJK-UHFFFAOYSA-N 452.604 7.430 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@]1(C)O 71877906 OXVUXGFZHDKYLS-CLQZZSTBSA-N 488.709 5.175 0 40 JKAB biogenic,in-vitro CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1[C@H](O)c1ccccc1 72230079 AUPOGJGKHCAVCJ-OAQYLSRUSA-N 474.782 5.980 0 40 JKAB C[C@@]12Oc3ccccc3[C@@H](NC(=O)N1c1cccc(Cl)c1)[C@@H]2C(=O)Nc1ccc(Cl)cc1 72333234 VBYVAMSDBYZDNZ-LGVFNWMJSA-N 468.340 5.628 0 40 JKAB CCOc1cccc(NCc2cc3c(-c4ccc(OC)c(OC)c4)nn(-c4ccccc4)c3[nH]c2=O)c1 72336321 IYPBGVFZYUQHJT-UHFFFAOYSA-N 496.567 5.409 0 40 JKAB COc1ccc(/C(=C/c2nn3c(-c4oc5ccccc5c4C)nnc3s2)c2ccccc2)cc1 96194392 QLHIUJRPEZJVRW-CJLVFECKSA-N 464.550 6.505 0 40 JKAB COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)ccc1OCc1cccc(Cl)c1 101113243 VMLMMWGSJCHEAD-WKIFRIQHSA-N 486.058 6.330 0 40 JKAB CCc1ccc(N2C(=O)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1 101353204 PEVQKJLFTHZIAM-FXSPECFOSA-N 496.394 6.190 0 40 JKAB CCOc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(C(F)(F)F)nn32)cc1OC 101513507 NZBWMFUZHXNHSW-INIZCTEOSA-N 450.848 5.414 0 40 JKAB Cc1noc2c1[C@@H](c1cccc(Br)c1)C1=C(O)C[C@@H](c3ccc(O)cc3)CC1=N2 102728769 LBCFZLFSHUMDLI-YCRPNKLZSA-N 451.320 6.059 0 40 JKAB C[C@@H]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccccc1 104121322 GCOKRXFNFSQDRI-VCTRWQRLSA-N 474.647 9.642 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1c1ccc(Cl)cc1 210201164 UCGYNZQWNYYCIG-FYJGNVAPSA-N 456.350 6.813 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1Cc1ccc(Cl)cc1Cl 214443361 GZUADIYFYATDCJ-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222587213 OOYLGOQSFMHQNA-LJAQVGFWSA-N 470.657 5.567 0 40 JKAB Cc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222744244 SXLDODXCWDGTPL-IBGZPJMESA-N 461.071 5.853 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 222799256 LORYFTOAYUMADC-OAQYLSRUSA-N 465.421 5.321 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 222981797 LENNAYUWZALYRY-NHCUHLMSSA-N 456.409 5.877 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C)cc1 223232798 OJJGQYFIXFVIBI-OALUTQOASA-N 459.428 5.022 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 223421829 RGNQJFGWRIMNJX-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1F 223422610 NVFGDSJKPLNDJD-NVQXNPDNSA-N 476.592 5.068 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 223441887 MLRFFKDHWDCZIR-IZZNHLLZSA-N 490.028 6.485 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 223868465 OVUWCRSKEGYRCH-QGZVFWFLSA-N 463.018 5.188 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 223931937 UNCHZOODKHQYLX-HXUWFJFHSA-N 485.839 5.749 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 224143183 XVCCZMXPOOBGTL-GDLZYMKVSA-N 494.635 5.693 0 40 JKAB COc1ccc(C(=O)Nc2cccc(SC)c2)cc1COc1ccc(-c2ccccc2)cc1 224219486 QRHFQXZKZWIKCA-UHFFFAOYSA-N 455.579 6.915 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 224316457 NOIXXMQVVACKBK-OAHLLOKOSA-N 487.880 5.928 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224349147 CCEHHLBWESXJFY-FQEVSTJZSA-N 487.880 5.824 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224412800 AVRPPCPQRIWLAJ-GOTSBHOMSA-N 459.502 5.356 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 224505884 HLJZIZFWQFFCRW-FQEVSTJZSA-N 485.839 5.586 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccc(C(C)(C)C)cc1 224523391 HMNDCEIKBMJECC-UHFFFAOYSA-N 461.558 5.985 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224539998 VFAJOZFUERXNHI-UIOOFZCWSA-N 469.614 5.124 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 224590192 VPTPVKZYXUVSSM-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224733088 NVOFNXVHIXKHFC-IBGZPJMESA-N 459.055 5.607 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3ccc(OC)cc3)S(C)(=O)=O)ccc21 224810764 IAXPKNZUWATBKH-UHFFFAOYSA-N 479.602 5.008 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)ccc1F 224892436 TUUYDXBLZDAWMP-JWQCQUIFSA-N 457.578 5.509 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 225135830 PGPFOGKELUMTOG-IRXDYDNUSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 225174228 DYXAWBPUMZEJCL-IAGOWNOFSA-N 467.462 5.808 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1Cl 225239323 XQGNBMQILSQFOF-XZOQPEGZSA-N 498.052 5.054 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 225479960 AYDCYUKEIJCSIR-UGKGYDQZSA-N 489.454 5.167 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC(=O)Nc3ccccc3)o2)cc1 225514789 IYMTZKUKJSOAKZ-SVBPBHIXSA-N 498.608 5.352 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225626032 PKLTXWHQSLJRAX-MBSDFSHPSA-N 492.019 5.176 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 225643394 ZSNZOPMUWGFKHU-VWLOTQADSA-N 481.061 5.268 0 40 JKAB Cc1ccccc1N(CC(=O)NCc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 225666609 GDACIYQAGFICML-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)cc1 225691677 VOMOVIRFUALHPU-KAYWLYCHSA-N 499.615 5.321 0 40 JKAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl)c1ccccc1 225803261 FLALEBUULNZCDS-FQEVSTJZSA-N 473.019 5.194 0 40 JKAB FC(F)(F)c1cccc(C2(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)CCCC2)c1 225854531 ASFBCCPNUZSTOD-UHFFFAOYSA-N 466.878 7.134 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3sc(-c4ccccn4)nc3C)o2)c1 257206402 BDFSIXJIXPNXBM-JOCHJYFZSA-N 474.586 5.468 0 40 JKAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257260073 LBFNSWJOLHJQBB-RUZDIDTESA-N 459.496 5.507 0 40 JKAB O=C(CC1CCN(C(=O)[C@H](c2ccccc2)C2CCCC2)CC1)Nc1ccc2nccnc2c1 257270321 MTSGWRPUWADDIP-HHHXNRCGSA-N 456.590 5.171 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408553499 AIJYLKXVAWEWSU-UHFFFAOYSA-N 479.791 6.675 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1C(=O)NC1CCCCC1 408555699 FRVJTIWEAPMLSF-UHFFFAOYSA-N 480.655 6.010 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1NC(=O)c1ccc(Cl)cc1Cl 408557537 NKKFKYCRMKOMHN-UHFFFAOYSA-N 479.385 5.672 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(Cl)c2)cc1 408558958 WUTTWCLXOMGVKQ-UHFFFAOYSA-N 465.764 6.285 0 40 JKAB COc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2cc(C)ccc2OC)cc1 408586829 CBTCIZSMRAVBMX-UHFFFAOYSA-N 496.629 5.278 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3C(F)(F)F)C2)c(C)c1 408590447 HHDIEVWCDOMSNI-INIZCTEOSA-N 488.959 5.323 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Cl)c3Cl)C2)cc1Cl 408618455 GJMFXZDRANSIRU-ZDUSSCGKSA-N 491.824 5.085 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc(Br)cc1 408643384 APGJBHADMALFAA-UHFFFAOYSA-N 461.315 5.460 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1C 408694113 BTSBGLPPWCAECS-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(Cl)c3)n2)c1 408697237 GKJBQOVBKFHCKE-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 408699233 SIFVMMZGAGPUCK-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12 408719245 AZWGGCXBNNRFSK-ZLROPWDRSA-N 489.615 6.409 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O 409019429 JBCIKUYUCSNPJQ-NGZBARDMSA-N 468.962 5.331 0 40 JKAB CSc1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 409025331 TXZHJTLKNZEENO-UHFFFAOYSA-N 481.426 5.549 0 40 JKAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C)cc(Br)cc1CC 409100947 XIPLVGHUGCTYMO-UHFFFAOYSA-N 487.467 5.643 0 40 JKAB COc1cc(CNc2ccccc2)cc(I)c1OCc1ccccc1Cl 409113301 FLEXNHHLBCOUQD-UHFFFAOYSA-N 479.745 6.144 0 40 JKAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccc(Cl)cc3Cl)cc2)N2NC=NC2=N1 409177338 DUASPRWEAMGJQO-JOCHJYFZSA-N 487.387 5.449 0 40 JKAB O=C(Nc1ccc(F)c(F)c1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 409268724 YDNYWCWJGJRJLT-UHFFFAOYSA-N 478.520 5.613 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)ccc2ccccc12 409356582 HTRBNISTHZHVRD-UHFFFAOYSA-N 482.403 5.593 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cc(Cl)ccc2Cl)cc1OCC 409369475 BXYLFKZVJJVYIV-UHFFFAOYSA-N 494.156 6.038 0 40 JKAB COc1cccc(CC[C@@H]2O[C@@H]3c4cc(Br)ccc4OC(C)(C)[C@H]3C[C@@H]2C(=O)O)c1 585264415 BGTFYIZPNUMCCV-BPBCIEFSSA-N 475.379 5.409 0 40 JKAB COc1ncccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(CC(C)C)C2)CC1 643573357 BYLASDIIHAQENF-UHFFFAOYSA-N 479.665 5.076 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)Cc1noc2ccccc12 643582424 ZEIUUCUYWXIGIY-QHCPKHFHSA-N 469.585 5.818 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1c(Cl)cccc1Cl 673194 SIEKRACBTVXHIU-UHFFFAOYSA-N 485.396 5.884 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1C 875232 HIKFYIXSYCGYJV-FQEVSTJZSA-N 499.636 5.512 0 40 JKAB COc1cc2cc(CN(Cc3ccccc3)C(=S)Nc3ccc(C)cc3C)c(=O)[nH]c2cc1OC 895062 YIVZMVWVNJKQOH-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccc(C)cc2)cc1 906713 QMRXXUJJYCXUFT-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nc(CC(=O)Nc2ccc(Cl)cc2)cs1 928557 BNJPBVPHODKZPM-UHFFFAOYSA-N 486.384 5.378 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)cc1 936100 LLBRQQLTWSEXQB-UHFFFAOYSA-N 473.960 5.494 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1Cc1cccs1)Nc1ccc(F)cc1 1101372 QRFRRKRFBGMQBX-IBGZPJMESA-N 473.982 5.072 0 40 JKAB COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OCc1c(Cl)cccc1Cl 1253143 YANXGDSJQLHHIR-UHFFFAOYSA-N 489.359 5.235 0 40 JKAB COc1ccccc1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1F 1327054 GSKFIOBEWYNAEF-UHFFFAOYSA-N 459.521 5.527 0 40 JKAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2c(F)cccc2Cl)c1 1357456 VJZQVCNOTOLQKL-QFIPXVFZSA-N 487.000 5.394 0 40 JKAB Cc1ccc2c(c1)[C@]1(c3ccc(Cl)cc3)Oc3ccc(C)cc3[C@](c3ccc(Cl)cc3)(O2)O1 1690904 VLRDVELJUOGRJA-VSGBNLITSA-N 475.371 7.514 0 40 JKAB CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc12 1757312 CBFPJSBNXORHAO-UHFFFAOYSA-N 469.581 6.691 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(Cl)cc4Cl)c3)nc2c1 1862936 AUHZSRJSNFRZHX-XKOZXHHJSA-N 499.825 8.620 0 40 JKAB Cc1ccc2nc(-c3ccc(OC(=O)c4cccc(I)c4)cc3)sc2c1 2061959 OHFFNVREDBKDHR-UHFFFAOYSA-N 471.319 6.096 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)sc2c1CC[C@H](CC)C2 2081911 PXWPNGOTZNAHAV-GJZGRUSLSA-N 450.000 5.808 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3ccc(OCC)cc3s2)sc2c1CCCC2 2084350 BCWDBJQONVLACI-UHFFFAOYSA-N 476.645 5.543 0 40 JKAB COc1ccc(C(=O)CSc2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)cc1OC 2193919 LZHKAOUYOHKMBF-UHFFFAOYSA-N 467.978 5.659 0 40 JKAB COc1cc(NC(=O)CSc2ccc(Cl)cc2)ccc1NC(=O)c1cc2ccccc2o1 2219894 FRWOFPLPFFDBBK-UHFFFAOYSA-N 466.946 6.078 0 40 JKAB CC[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 2284592 QFZHZXPXTBZEON-INIZCTEOSA-N 493.629 5.832 0 40 JKAB CCN(CC)CCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)c(COc2ccc(F)cc2)c1 2293801 DROKJTPRZBKCDA-HHHXNRCGSA-N 477.580 5.322 0 40 JKAB Cc1ccc([C@@H](NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 2320319 HPZLXLZOLFFMMK-NSOVKSMOSA-N 474.560 5.108 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1 2325301 PTFGCEUEMUPCSM-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2C)n1-c1ccccc1 2329507 XTJMMNGFOCCAMW-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 2432859 CZKFRPSZSMZBFU-QFIPXVFZSA-N 488.496 5.309 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](Sc1nnc2sc3ccccc3n12)c1ccccc1 2617245 BHYBJEBUHPYEIQ-NRFANRHFSA-N 460.584 5.815 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 2635201 DWUZNAQQPNDODF-UHFFFAOYSA-N 480.545 5.548 0 40 JKAB CCOC(=O)c1cc(-c2cc(Cl)ccc2Cl)nc2c1c(C)nn2-c1cccc(Cl)c1 2639181 SSGHAOBTBQKOGB-UHFFFAOYSA-N 460.748 6.533 0 40 JKAB Cc1cc(C)cc(N(CCC(=O)NC2CCCC2)S(=O)(=O)c2ccc3ccccc3c2)c1 2643872 GBYRLTIVGGAIOR-UHFFFAOYSA-N 450.604 5.101 0 40 JKAB COc1ccc(C2=NC[C@@H](CSc3cc(-c4ccccc4)c4ccc(OC)cc4n3)S2)cc1 2659723 DHWWBQYRVMOOJQ-QFIPXVFZSA-N 472.635 6.573 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 2703985 MVTGRGWRMIQWEO-HSZRJFAPSA-N 461.901 5.296 0 40 JKAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4c5ccc(F)cc5CC[C@@H]4C)c3n2)cc1 2770248 QSYPATIWUJPGFH-AWEZNQCLSA-N 466.463 5.463 0 40 JKAB CCN(CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1ccc(Cl)cc1 2890378 HUMYQGFWOOGUJS-FQEVSTJZSA-N 489.797 5.096 0 40 JKAB CN(C(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 3067717 SHHXPBBNCPATKH-YPMHNXCESA-N 464.233 5.553 0 40 JKAB O=C(Oc1ccc(Cl)cc1)c1ccc(Oc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)cc1 3139499 ZMEXGJDNJCOKQR-UHFFFAOYSA-N 479.315 7.224 0 40 JKAB biogenic CCOC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2-c1ccccc1C(F)(F)F 3229781 BKFDNKGGDPXPJH-UHFFFAOYSA-N 455.436 5.600 0 40 JKAB O=C(COC(=O)c1ccc(Br)o1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3282186 ACPJADYZWUYQDA-UHFFFAOYSA-N 476.135 5.268 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1Cl)c1ccc(Br)s1 3328275 QQWQNCKNVVTQGW-UHFFFAOYSA-N 495.811 5.652 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Br)nnc2-c2ccccc2)cc1C 3338376 ODALKRIUQAMEAG-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C 3417230 BDSFMKUYALUPDC-KOSHJBKYSA-N 462.590 5.343 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 3447364 SRLAAUYSBPLVHV-KRWDZBQOSA-N 490.560 5.023 0 40 JKAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 3615379 MPUKPBAHBPAQRF-RUZDIDTESA-N 460.555 5.301 0 40 JKAB COc1ccc(NC(=O)[C@@H](c2ccc(OC)cc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 3615398 VGCOUUJZIWTBPM-AREMUKBSSA-N 490.581 5.310 0 40 JKAB C[C@@H](CCc1cn(C)c2ccccc12)NC(=O)c1nnn(-c2ccc(F)cc2)c1-c1ccccc1 3765577 PCEFBLKVKKLUEZ-IBGZPJMESA-N 467.548 5.316 0 40 JKAB Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ccc(Br)cn12 4793969 LYEMUUKCCNZAPR-UHFFFAOYSA-N 463.379 5.652 0 40 JKAB CC(C)(C)c1ccc(CSc2nnc(COc3cccc4ccccc34)n2-c2ccccc2)cc1 6075440 QBXGNUTUMSLORA-UHFFFAOYSA-N 479.649 7.589 0 40 JKAB COc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)c2ccc(C)cc2)cc1 6245021 JZSRMDPJNRHQEM-UHFFFAOYSA-N 491.642 5.258 0 40 JKAB c1ccc2c(c1)-c1ccccc1[C@@H]1[C@H](c3ccc4ccccc4c3)[C@@H](c3ccc4ccccc4c3)[C@@H]21 8383907 QYLYTMLNMITGTH-MGXDLYCJSA-N 458.604 9.422 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)c2ccccc2)cc1C 8451486 BQNKEDDTNWAWLR-FULLSBAXSA-N 493.559 5.540 0 40 JKAB Cc1cc(OCC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)cc(C)c1Cl 8454892 VYWINYAFIZZWBR-XIGLYXCTSA-N 497.085 7.282 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc(C)c(F)c2)on1 8587281 UKDFQHABYGZUJF-UHFFFAOYSA-N 464.518 6.255 0 40 JKAB CC(C)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3cccc(Cl)c3)c3ccccc32)cc1 8590523 NIZWFJQNBHVEQX-UHFFFAOYSA-N 481.017 6.031 0 40 JKAB COc1cccc(C(=O)Nc2ccccc2-c2nnc(-c3cc(OC)ccc3Br)o2)c1 8590783 SDUUZWRDRVHSJS-UHFFFAOYSA-N 480.318 5.436 0 40 JKAB COc1ccc(C(=O)Oc2cc(-c3ccc(OC)c(OC)c3)cc(=O)c3c(C)oc(C)c23)cc1 8612837 CARQHBUKBGRQDE-UHFFFAOYSA-N 460.482 5.322 0 40 JKAB biogenic O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)N1c2ccccc2Sc2ccccc21 8721350 KBLSVCDZAKAOHQ-UHFFFAOYSA-N 499.665 5.785 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccccc1C(F)(F)F 8759096 CRRQIPHOJULHRO-UHFFFAOYSA-N 458.259 5.249 0 40 JKAB Cc1ccc(CSc2nnc(COc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1 8763244 PDGOVVIVSBESQP-UHFFFAOYSA-N 455.505 6.466 0 40 JKAB Cc1ccc(C[S@](=O)c2nnc(COc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1 8763249 YIEJWMPCUXJDNR-MGBGTMOVSA-N 471.504 5.481 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3cc(C)ccc3O)[nH]n2)c1 8845461 DBQQOSHPVGFTDF-UHFFFAOYSA-N 466.497 5.650 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3cccc(C)c3)CC2=O)cc1 8871530 UAWMDFBTZWUOIE-NRFANRHFSA-N 455.558 5.343 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1)c1cc(Cl)cc(Cl)c1 8873765 SDKKDJNGNWWGCV-UHFFFAOYSA-N 485.186 5.841 0 40 JKAB Cc1ccc(C)c2sc(NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)nc12 8893980 GTPPHABMECYWRG-UHFFFAOYSA-N 486.416 6.062 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(Nc3cccc(Cl)c3)s2)cs1)c1ccccc1F 9056470 MBTGAFAXXPWKDF-UHFFFAOYSA-N 492.026 6.508 0 40 JKAB CCCCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCCC)cc2)cc1 9085919 MZQZIWNJORNYAD-XRKRLSELSA-N 456.586 6.897 0 40 JKAB O=C(CCCSc1nc2ccccc2[nH]1)Nc1nnc(SCc2ccccc2F)s1 9119634 BRTMAIKQRUHOLB-UHFFFAOYSA-N 459.597 5.357 0 40 JKAB Cc1onc(C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1-c1ccccc1Cl 9216381 RBAXEJQBLXNCAZ-UHFFFAOYSA-N 486.999 6.092 0 40 JKAB Cc1cc(C)c(C(=O)Nc2cc(Cl)ccc2Oc2ccc(C(=O)c3ccccc3)cc2)c(=O)[nH]1 9256798 NLAUYNAXFMYBRC-UHFFFAOYSA-N 472.928 5.921 0 40 JKAB CC(C)N1C(=O)S/C(=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C1=O 9259141 NGSMAGCFGAZXBJ-LGUFXXKBSA-N 464.590 7.256 0 40 JKAB Cc1nc2[nH]c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nc2cc1Br 9307803 CQENDVHXWYOJFT-UHFFFAOYSA-N 469.364 5.552 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Br)ccc2Cl)c(C)c1 9356415 GSFXFRRMHPWMCX-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB COc1cc(OC)c(-c2nc(-c3ccc(C)c(C)c3)c(-c3ccccc3)[nH]2)cc1Br 9380178 ZHDXYRJGAVXVNK-UHFFFAOYSA-N 463.375 6.807 0 40 JKAB Cc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2ccc(F)cc2F)c2ccccc21 9394473 PSPGEZACFRGLQW-UHFFFAOYSA-N 479.552 5.389 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC 9409012 ODBBQKNBSUBXJU-MHZLTWQESA-N 487.556 5.698 0 40 JKAB COc1ccc(-n2c(CCc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1 9409435 MFMDBLAQJMSJID-UHFFFAOYSA-N 475.599 5.465 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 9445773 WRFZKGGOMMCDDU-UHFFFAOYSA-N 496.592 5.303 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc(NCc3ccc(F)cc3)s2)c2ccccc2)c1 9476743 HHVTYKDJHJJEGS-QFIPXVFZSA-N 492.601 5.964 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9510438 JDQXLVZZAWYUCS-NRFANRHFSA-N 450.878 5.200 0 40 JKAB Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)c4ccc(F)cc4)ccc3Cl)cc2s1 9632772 BHAFJJLZFPLCPD-UHFFFAOYSA-N 489.981 5.475 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](Sc1nnc(Nc2ccc(OC)cc2)s1)c1ccccc1 9663289 OACPIJLDDWONJZ-JOCHJYFZSA-N 492.626 6.161 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4cccc5ccccc45)cc3)CC2)cc1 9669117 CWTXIZOCHMSSCC-UHFFFAOYSA-N 479.580 5.128 0 40 JKAB CCOc1ccc([C@@H](CNC(=O)c2ccc(C(C)=O)s2)c2c[nH]c3ccccc23)cc1OC 9726700 YXTUCVJLNZVLOV-LJQANCHMSA-N 462.571 5.401 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1 9782748 IPOZUTCQHNXYNN-UHFFFAOYSA-N 455.536 5.271 0 40 JKAB Cc1cc(C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)c(C)n1C[C@H]1CCCO1 9884216 VBXQCEAUPKXSGV-QGZVFWFLSA-N 480.080 5.889 0 40 JKAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 9934145 GEPCLNCXCAZRLN-XMMPIXPASA-N 493.510 5.120 0 40 JKAB COc1cccc(/C=C(/C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)c2ccccc2)c1 10216490 KWPOFLCGDSTONO-PXLXIMEGSA-N 491.341 5.792 0 40 JKAB COc1ccc(C(=O)Oc2ccc3oc(=O)c(-c4ccc(OC)c(OC)c4)c(C)c3c2)cc1OC 11866215 MVIZSWIQNNROMI-UHFFFAOYSA-N 476.481 5.022 0 40 JKAB biogenic Cc1ccc2c(=O)cc(C(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)oc2c1C 11916183 RWJZKZXFAMNREA-UHFFFAOYSA-N 486.911 6.314 0 40 JKAB COc1cccc2cc(S(=O)(=O)c3ccc(C)cc3)/c(=N/c3ccc(C)c(Cl)c3)oc12 12437373 QCDFIROHXHGCAG-LCUIJRPUSA-N 453.947 5.777 0 40 JKAB Cc1ccc(-n2nnnc2CSc2ncnc3sc4c(c23)CC[C@@H](C(C)(C)C)C4)cc1 12467882 XLLNRWYBWBIFJL-OAHLLOKOSA-N 450.637 5.419 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3ccc(C)cc3C)(N3CCCC3)C(C)(C)C)ccc21 12524697 KXQMLSLZRGCSNG-UMSFTDKQSA-N 471.629 8.399 0 40 JKAB Cc1nc(NC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)sc1-c1nccn1C 12540768 IBHISZAVNHGBEN-UHFFFAOYSA-N 483.022 5.526 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)/C=C/c2ccc(OCc3cn4ccccc4n3)cc2)c1 12578614 LBDGOEGUEZOZHW-XNTDXEJSSA-N 457.530 5.363 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCCc1ccccc1)Nc1ccc(F)cc1 12628334 MBAHOGUQRLCUMB-QHCPKHFHSA-N 496.007 5.443 0 40 JKAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4cc(Cl)ccc4Cl)c(=O)c23)s1 12758794 YZSVPDKCTYLXJT-UHFFFAOYSA-N 450.372 5.440 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2n[nH]c(/C=C/c3ccccc3C)n2)cc1 12845144 AXKRWEUEGQOFMR-DTQAZKPQSA-N 499.596 5.275 0 40 JKAB O=C(NCCc1ccccc1)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1cccc2c1CCCC2 12871295 CBSZFXVEVUSCAS-MHZLTWQESA-N 496.636 5.164 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H](c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 13037999 GKAZXIDWDVJPBY-QHCPKHFHSA-N 473.926 5.861 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1nc(-c2ccccc2)cs1 13063063 IGJQXQYYABLWCM-MRXNPFEDSA-N 457.555 5.421 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1nc(-c2ccc(F)c(F)c2)cs1 13073825 BTPAVHAFQIVFPZ-UHFFFAOYSA-N 479.508 5.311 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1 13097294 HHJAPQQIWKLVPE-IERDGZPVSA-N 467.591 5.407 0 40 JKAB Cc1nc(Cc2nnc(SCC(=O)N[C@H](C)c3ccc(-c4ccccc4)cc3)o2)cs1 13114703 YUGOXIXBHXVVGB-OAHLLOKOSA-N 450.589 5.062 0 40 JKAB CCN(CC)P(=Nc1cccc(C)c1C)(c1c(C)nn(-c2ccccc2)c1C)N(CC)CC 13303018 JOBSBDNDMFOBKM-UHFFFAOYSA-N 465.626 6.778 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCc4ccccc4)n12)C[C@@](C)(CC)OC3 13514114 IAWALIZAAOIVJQ-HSZRJFAPSA-N 470.689 6.375 0 40 JKAB COc1ccc([C@]23Oc4ccccc4[C@H](c4ccccc4C)[C@@]2(C)C3(Cl)Cl)cc1OC 13541607 RWTZYLWRNWLSEF-GVAUOCQISA-N 455.381 6.626 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713455 CMLHXMUGNYSJIX-DEOSSOPVSA-N 468.644 5.471 0 40 JKAB Cn1c(-c2ccc(F)cc2)c([C@H]2c3ccccc3C(=O)N2Cc2ccc(F)cc2)c2ccccc21 13942464 GVSCUNWSADRQBK-GDLZYMKVSA-N 464.515 6.869 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)Nc1ccc(C(C)C)cc1 13945786 AYQWKGBVGQPQSG-MUUNZHRXSA-N 451.570 6.174 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl 14412130 VSCXUXHQYREBPD-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB COc1ccc2nc(N(Cc3ccccc3)C(=O)CCc3ncc(-c4ccccc4F)o3)sc2c1 14777589 MJHNBUJQFILSGP-UHFFFAOYSA-N 487.556 6.265 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1c(C)cccc1C 15783731 GFRDGEQZYMHUHG-VWNXMTODSA-N 482.609 5.785 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CN3CCC(C)CC3)sc3c2CC[C@H](C(C)(C)C)C3)c1 15946720 JYEXXHBMMFYALP-FQEVSTJZSA-N 481.706 6.130 0 40 JKAB O=C(NCC1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1)Nc1ccc(Cl)c(Cl)c1 16385440 UHJJRJPMSOQBSR-UHFFFAOYSA-N 490.218 6.366 0 40 JKAB CCOc1cc(CNCc2ccccc2Cl)cc(Br)c1OCc1ccc(Cl)cc1 16688450 WNOWUXBDULUUPX-UHFFFAOYSA-N 495.244 7.023 0 40 JKAB CC(C)n1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 18201312 GFQAVMYYMDRBHB-UHFFFAOYSA-N 496.395 5.217 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)cc(C)c3C)cc2)cc1 20037115 ZITMRHWMIKXBPV-FQEVSTJZSA-N 482.602 5.217 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2cccc(Cl)c2C)cc1 20236447 ZGVIHNBYHVPCSL-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)c(Cl)c2)cc1 20454845 LSJLWXVVUDCOFD-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 20495748 SFORNMSXIQKNDK-RUZDIDTESA-N 464.631 5.383 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C)cc2)cc1 20788423 XUXFIVRQMPWUFH-UHFFFAOYSA-N 458.587 5.296 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)cc1 20894915 UIQSWWCFCLHXHL-UHFFFAOYSA-N 477.611 5.661 0 40 JKAB COc1ccccc1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1cc(C)ccc1C 21463663 DUBYPZQFOCZRNC-GOSISDBHSA-N 459.571 5.130 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Br)c(OCc2ccccc2F)c(OC)c1 22109857 BLHAXYOLFQTYJE-UHFFFAOYSA-N 481.391 5.126 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 22428061 NCIXDNNHTRKBRZ-SANMLTNESA-N 494.657 5.411 0 40 JKAB C[C@H](NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 22535937 CXFDAUNUHHYJAN-INIZCTEOSA-N 495.403 5.201 0 40 JKAB CCc1nc2sc([C@H](c3ccc(OC)c(OC)c3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 22853849 GBYAUZFEEADJIQ-DEOSSOPVSA-N 492.645 5.120 0 40 JKAB CCOC(=O)CSc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)s1 24976961 JHANMXUFCXMMRN-UHFFFAOYSA-N 484.990 5.314 0 40 JKAB COc1ccccc1[C@H](CC(=O)Nc1cccc(Br)c1)c1ccc(OC(C)C)cc1 26504304 HUUGIDSHWGDLNT-HSZRJFAPSA-N 468.391 6.406 0 40 JKAB O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Br)cc1)Nc1cccc(Cl)c1 27019408 WIGQXLWMPKRGMZ-FQEVSTJZSA-N 498.764 5.099 0 40 JKAB CCCC[C@@H](CC)c1nnc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)s1 28227254 MDMUSVLDQRPPKH-GFCCVEGCSA-N 452.378 5.075 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1 30847790 BPUDCXWIFXXICY-UHFFFAOYSA-N 483.804 5.686 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1)c1ccc(C)cc1 30866677 HPQWZGYNFYOQSF-RUZDIDTESA-N 450.604 5.151 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 32116758 NKVJFFXHVUCTSR-VMPITWQZSA-N 498.240 5.567 0 40 JKAB COCCCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1ccccc1Cl 32910643 ZLVLFJFRQYMAQL-UHFFFAOYSA-N 498.033 5.150 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 33593635 NBURQNSKHLZGJM-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)Cc2ccc(Cl)cc2)c(C)c1 33679439 YZDHFZKJOHICAB-NRFANRHFSA-N 485.049 5.334 0 40 JKAB O=C(c1cccs1)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 33743019 WYVLITHPQAOOSC-FNAHDJPLSA-N 495.387 5.453 0 40 JKAB c1ccc([C@H]2COC(c3cccc4c3oc3c(C5=N[C@@H](c6ccccc6)CO5)cccc34)=N2)cc1 34544833 YNAUPJHAAOZVLV-CLJLJLNGSA-N 458.517 6.622 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 34657340 JDSDVBUPARSYDD-GREBRCKQSA-N 450.604 5.482 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCc1ccccc1 35303839 QLHSUYMFLHGBAQ-UHFFFAOYSA-N 495.200 6.986 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2CC(=O)Nc1cccc(F)c1 35400148 OXPMYGFGAFENGL-UHFFFAOYSA-N 474.923 5.139 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(-c2c(Cl)cccc2Cl)o1 35648136 YRQDODSCXKRDFF-MFOYZWKCSA-N 484.191 7.452 0 40 JKAB COc1ccc(OCc2cccc(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)c2)cc1 36611054 GSXOVKPUBPZKJB-UHFFFAOYSA-N 460.618 5.001 0 40 JKAB CC1CCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)cc2)CC1 38855980 VOLQHBKBFHXLBV-QFIPXVFZSA-N 455.602 5.662 0 40 JKAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 44857204 XXTOCHBHBAIYHO-UHFFFAOYSA-N 451.035 6.158 0 40 JKAB Cc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(Br)c(C)c4)c3C)c(C)o2)cc1 45900472 YXCYLZBCGVPNLV-UHFFFAOYSA-N 481.350 5.275 0 40 JKAB CCOc1cc(OCC)cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1 57256223 UFPJOFMCFBQSLP-UHFFFAOYSA-N 459.590 5.059 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1cc(F)ccc1Cl 57425531 NOJCSPISEDQAEO-UHFFFAOYSA-N 459.955 5.030 0 40 JKAB COc1cc(/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)O)ccc1OCc1ccc(C(C)(C)C)cc1 62715800 WQZDVEYPNCFBCD-GHBKMINSSA-N 487.596 5.397 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccsc3c2=O)c1 67216782 ORNJEDSCEKRBBO-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)c(C)c2)cc1 67690005 XAWBILHYULRFIM-UHFFFAOYSA-N 477.611 5.057 0 40 JKAB CC1=C[C@@H](CNC(=O)CC(C)(C)CC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(C)cc2[nH]1 72320925 CBJNBVORXAPQRC-ACRUOGEOSA-N 453.627 5.276 0 40 JKAB biogenic,in-vitro COC(=O)C[C@H](c1ccc(Br)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96113725 AEKRXLDADGKGAT-QGZVFWFLSA-N 495.325 5.329 0 40 JKAB biogenic COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(C(C)C)cc2)cc1 96116276 HSTTWAJZSLFSHX-BVAGGSTKSA-N 455.510 5.457 0 40 JKAB biogenic C[C@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc[nH]1 102598875 LGUVWFPADBSLJV-BRSBDYLESA-N 454.571 5.297 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3ccccc3OCc3cccc4ccccc34)C2=O)c1 106707068 VCQJBWJXWAQGGL-PKAZHMFMSA-N 465.574 6.964 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(Cl)c2)C1=O 205763829 XLMWFKFEQPOGIS-VCHYOVAHSA-N 480.369 5.480 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 222741105 CJRVXHYYOVOTGO-QFIPXVFZSA-N 479.448 5.629 0 40 JKAB C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 222924040 LQUILCHWCLRNDG-QGZVFWFLSA-N 473.375 5.409 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223028315 ISSVNPOZLFKKLJ-RUZDIDTESA-N 480.605 5.167 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 223258699 VJNGKNAJEGRCGM-SANMLTNESA-N 479.020 5.112 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1Cl 223839470 LIHXJTWPJSULAK-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 223897829 LYHRIWNNIVEYEH-QFIPXVFZSA-N 479.448 5.713 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223964187 OJPIUJXNRJNZMU-LBPRGKRZSA-N 462.204 5.396 0 40 JKAB Cc1cnc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)c(Br)c1 224001345 TXKGEAVGOGBCQT-UHFFFAOYSA-N 452.849 5.994 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 224155357 IJSYXRZLCYOITN-QFIPXVFZSA-N 477.432 5.547 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3cccc(Cl)c3)c2C)c1 224225530 DGFZIIBQSHIJGT-KAYWLYCHSA-N 487.072 6.936 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 224317467 OLOJWTHAZBUIGF-HSZRJFAPSA-N 487.040 5.156 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 224355292 UBSSJFCKLZJKGH-RUZDIDTESA-N 497.466 6.091 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 224376155 YALIKWSBQMQVHL-SFHVURJKSA-N 487.427 5.715 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 224445728 DNJFAAZTMLVVEP-NTFVMDSBSA-N 480.608 6.465 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 224491335 XXASQOWLLHAYMF-QFIPXVFZSA-N 479.473 5.952 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)c1 224544463 FVXWGHALPXOUFP-RPWUZVMVSA-N 494.041 6.665 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C)cc2C)cc1COc1ccc(-c2ccccc2)cc1 224553056 HTYIXDPSQTTZQL-UHFFFAOYSA-N 451.566 7.200 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1COc1ccccc1C(C)C 224572293 BYGUHIBQDRVELX-IBGZPJMESA-N 451.994 6.932 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224748878 POQNRZMHEBWPQZ-QFIPXVFZSA-N 466.622 5.029 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 224808130 UESBXKSKBGHUQW-LJQANCHMSA-N 491.459 6.019 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224819227 ZWJCJXAFBARVPK-GOSISDBHSA-N 487.021 5.050 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224842005 AULKDPKCYZZMPI-SSEXGKCCSA-N 484.684 6.216 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccc(F)cc2)CC1 224963783 UYAMJLRUHSOTSD-UHFFFAOYSA-N 461.924 5.764 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc2)c1 224973071 UAOZEKWLASYQNN-UHFFFAOYSA-N 456.567 5.644 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 225259563 SSCISZNHECOTNL-HXUWFJFHSA-N 495.461 5.869 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1F 225312651 CQABLFXUHQNCFY-SANMLTNESA-N 476.592 5.069 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Cl 225595231 ZLODAQKYXQMEDW-ZDUSSCGKSA-N 492.230 5.621 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC 225724124 RPBCPBKJEDQTHF-JXFKEZNVSA-N 481.420 5.103 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc(C)c1C)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225760125 AVPRDZSZNIUATL-NDEPHWFRSA-N 486.656 5.403 0 40 JKAB C[C@@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225937578 XZMFFKNMOUPCQY-QGZVFWFLSA-N 468.026 5.645 0 40 JKAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCCCC1 257256529 KLWGGENBOMXEFN-UHFFFAOYSA-N 489.443 5.697 0 40 JKAB Cn1cc(CCC(=O)N2CCC[C@@H]2c2ccc(CNC3Cc4ccccc4C3)cn2)c2ccccc21 257317750 VKYWSRSJGLKTNK-SSEXGKCCSA-N 478.640 5.127 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)ccc1Br 260927754 ZXMNSWIFSJUYPE-YSZBQJHXSA-N 497.462 5.310 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1NC(=O)c1cccc(Cl)c1 408559451 XEMSUJSFJIQISH-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 408560151 BUPHRBLWMRNJPK-UHFFFAOYSA-N 460.647 5.219 0 40 JKAB O=C(O)c1cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc2)ccc1N1CCOCC1 408568790 UPFUMVZCZLLANL-UHFFFAOYSA-N 485.367 5.375 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(Cl)c2)cc1C 408579711 OLWJROBRGAYJQV-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2 408618402 KFQYUVHJHQLTEL-UHFFFAOYSA-N 493.456 5.274 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2cc3c(ccc4ccccc43)o2)cc1 408630576 VEXGFPXUBHWVBQ-UHFFFAOYSA-N 490.968 6.601 0 40 JKAB CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408642561 NDFOFFVMSFEAAC-HSZRJFAPSA-N 450.538 6.186 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cc(Cl)ccc3C)cc2)c1 408662608 FTRWQADFFHGISW-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)c1C 408680279 HLQCFYBCFOOBPT-QYVRTBTHSA-N 498.582 5.952 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NC(C)(C)C)cc2)c2cccc(Cl)c2)cc1 408822674 RIXSNGCIMJTVGJ-UHFFFAOYSA-N 471.022 5.572 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O)Nc1ccc(F)cc1 408879727 CTGPADBEEDXAAM-PDGQHHTCSA-N 454.504 5.245 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1Cc1ccc(Br)cc1 408928391 ASCBQFHEFOOZFZ-OEAKJJBVSA-N 486.369 5.545 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(C)c(C)c4)C3=O)cc2)c1 408929115 HEQRQQDXQMNUJK-MFKUBSTISA-N 486.593 5.866 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCc2ccc(Cl)c(Cl)c2)=N1 408987672 GHNVWJPDLXMEIB-QHCPKHFHSA-N 482.436 6.840 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)Cc2cccc(Cl)c2)cc1 409061209 XZRJRKAHDTVWTF-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1 409093661 AGKBTGQLTJLPFN-FYJGNVAPSA-N 482.945 5.674 0 40 JKAB CCN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 409100415 NDSNVBGAPTXRFA-FYJGNVAPSA-N 468.372 6.238 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Br)c1OC(C)C 409123091 DWHJWNSGZIFDGU-WOJGMQOQSA-N 468.413 5.862 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1-c1ccccc1 409127340 HHMBLCYYVUDJSM-UHFFFAOYSA-N 476.985 5.841 0 40 JKAB Cc1cccc(NC(=O)Cn2cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)c3ccccc32)c1 409129182 IYRZDCJRXOUPAN-MFKUBSTISA-N 487.625 6.205 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1OCC 409181180 YPFJDODYYHLGEC-HMAPJEAMSA-N 468.575 5.166 0 40 JKAB COc1cc(-c2nc3ccccc3s2)cc(Br)c1OCc1ccc(Cl)cc1 409189380 FYTXVHKLOMDTCN-UHFFFAOYSA-N 460.780 6.967 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1Cl 409211278 ILUCRSSZOYZMRZ-PDGQHHTCSA-N 480.369 5.214 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409240362 GVJUMJKLQCXWDB-WSDLNYQXSA-N 497.378 5.982 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccc(Cl)c(C(F)(F)F)c1 409265738 OIECVADVEPUWMO-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Br)cc1 409359114 VYFQSXGZRMHVFF-UHFFFAOYSA-N 486.222 5.358 0 40 JKAB Cc1cc(C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)sc1-c1ccccc1 585152270 IGWYWTUXNRGMPP-UHFFFAOYSA-N 455.510 7.092 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(Cl)ccc2OCC(=O)O)cc1-c1ccccc1OC 585265176 XQPMHBMULCOVSO-UHFFFAOYSA-N 478.932 5.399 0 40 JKAB C[C@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 585266352 RFLQPCUPHVLJGM-MHZLTWQESA-N 463.961 5.046 0 40 JKAB C[C@@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(Cl)cc3)ccc2O1 585266388 WJBCPEMVEFTCAH-AREMUKBSSA-N 484.379 5.657 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2ccc(C(C)(C)C)cc2)Cc2cc(C(=O)O)ccc21 643583132 QRGKHIMMSCEKED-UHFFFAOYSA-N 480.649 5.628 0 40 JKAB O=C1C[C@@H]2CCN(C(=O)c3c(F)cccc3F)C[C@@H]2CCOc2ccc(-c3ccccc3)cc2N1 1534646713 QHJXMJTYHDTQPF-SFTDATJTSA-N 476.523 5.521 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(C(=O)NC[C@H]2OCCc3ccccc32)cc1 658299 RUNYZOIWHGPFJS-SSEXGKCCSA-N 490.603 5.891 0 40 JKAB Nc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)sc2nc(-c3ccc4c(c3)OCO4)ccc12 661444 QPPSUNUUERRIGP-UHFFFAOYSA-N 457.433 5.545 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 686627 NEYXONKDYLRQQV-UHFFFAOYSA-N 459.015 5.693 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 799064 TXOYCXMHNJXAGT-UHFFFAOYSA-N 451.235 5.974 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4)c(Cl)c3N2)cc1 866954 KYTLGBQNQYRXSM-JKSUJKDBSA-N 485.293 6.111 0 40 JKAB O=C(CSc1nnc(-c2cccs2)o1)N1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 1016900 AUBYEFXBJOJFSC-LJQANCHMSA-N 481.002 5.922 0 40 JKAB CCc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)cc1 1332056 SKDRZXJCGHYNCM-VWLOTQADSA-N 472.495 5.344 0 40 JKAB O=C(NC1CCCC1)[C@H](c1cccs1)N(CCC1=CCCCC1)C(=O)Cc1cccs1 1333692 VZKRTONYALJAPQ-DEOSSOPVSA-N 456.677 5.871 0 40 JKAB CC[C@H](C)C(=O)N1CCc2cc(-c3csc(NC(=O)c4cccc(OC)c4OC)n3)ccc21 1366821 VIMNFJVFDSGDGB-HNNXBMFYSA-N 465.575 5.015 0 40 JKAB O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1cc(Cl)ccc1Cl 1380611 USJOFZAZPOINFV-UHFFFAOYSA-N 472.298 5.033 0 40 JKAB Cc1ccc(C(=O)[C@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@]32C(=O)c2ccco2)cc1 1445868 FVJCTUJDQHORGG-VEXUSMLFSA-N 465.299 5.125 0 40 JKAB aggregator Cc1cc(Oc2coc3cc(OC[C@@H](O)CN4CCCCCC4)ccc3c2=O)cc(C)c1Cl 1522261 NRQFJANRLICWQL-IBGZPJMESA-N 471.981 5.471 0 40 JKAB COc1cc(Br)c(CC(=O)c2c[nH]c3ccc(Br)cc23)cc1OC 1686465 UITAJJRONUHGEF-UHFFFAOYSA-N 453.130 5.136 0 40 JKAB Cc1cc(C)cc(Oc2coc3cc(OC(=O)c4ccccc4Br)ccc3c2=O)c1 1768246 AEGQJECCLQPPKN-UHFFFAOYSA-N 465.299 6.184 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)/C=C/c3ccc(OC(C)C)c(OC)c3)n2)cc1 1892943 RJCJAEWYWRINNK-NTUHNPAUSA-N 452.576 6.047 0 40 JKAB O=C1c2ccccc2C(=O)N1c1ccc(C(=O)N(c2ccccc2)c2ccc3ccccc3c2)cc1 2027892 QWWYTJHKBUYRLE-UHFFFAOYSA-N 468.512 6.619 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3sc4cccc(Cl)c4c3Cl)c2C(=O)OC)C1 2107751 HVGPUAJUWPKVFO-JTQLQIEISA-N 468.427 6.823 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COc4ccc(Br)cc4C)cc3)sc2c1 2135159 AJFNMZNPUTWDGI-UHFFFAOYSA-N 467.388 6.360 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 2161828 MPIYXIBMGMVIAR-QRVIBDJDSA-N 483.948 6.303 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(Cl)cc2)cc1C 2206838 XAZUZHAZCWMFHH-UHFFFAOYSA-N 469.035 5.921 0 40 JKAB Cc1cc2c(cc1C)CSC(c1cc(Br)cc(Br)c1O)SC2 2268097 CUPPDGXDDGSZIT-UHFFFAOYSA-N 460.256 6.713 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)cc1 2416918 YZNSBNFDHBNWOP-HSZRJFAPSA-N 480.347 5.896 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(F)cc4)N3C2=S)cc1 2446645 JOQYJIUXVFVITH-NOZRDPDXSA-N 499.567 5.132 0 40 JKAB CC(C)CCC[C@H](C)NC(=O)c1c(N)n(-c2ccc(N(C)C)cc2)c2nc3ccccc3nc12 2452406 LBJYLBVQVYUJLL-SFHVURJKSA-N 458.610 5.167 0 40 JKAB NC(=O)c1c(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)sc2c1CCCC2 2593093 JIMNUQQDBHRAKT-UHFFFAOYSA-N 494.425 5.419 0 40 JKAB Fc1cccc(Cn2nc(-c3cccc(Br)c3)cc2-c2cccc(Br)c2)c1 2733483 WCNUVKPZYJBHHX-UHFFFAOYSA-N 486.182 6.930 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2742434 YCQRESHVQKIYHT-UHFFFAOYSA-N 451.751 6.878 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCc2ccc(Cl)cc2Cl)ccc1C 3269354 UUSPJHAGNCGBJU-UHFFFAOYSA-N 478.397 5.874 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCc1c(F)cccc1Cl 3275043 FXCPPFFBMNSNGM-UHFFFAOYSA-N 451.017 6.285 0 40 JKAB Cc1ccccc1-n1c(SC(c2ccccc2)c2ccccc2)nnc1-c1ccc(Cl)cc1 3293689 ZEMFXPDKAOLMGJ-UHFFFAOYSA-N 468.025 7.778 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)S(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1 3326794 JLYWWDQSVVXVQZ-UHFFFAOYSA-N 457.617 5.185 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)Nc1cccnc1Cl 3344942 OTLNPDNHMBCEDQ-UHFFFAOYSA-N 467.957 5.106 0 40 JKAB CCCOc1ccccc1OCC(=O)N(Cc1ccccc1)c1nc2ccc([C@H](C)CC)cc2s1 3444465 JACCBNXOYZUTES-OAQYLSRUSA-N 488.653 7.211 0 40 JKAB O=C(CCCOc1cccc(Br)c1)Nc1cccc(-c2nnc3n2CCCCC3)c1 3459324 YMPQSSQGFZYHKC-UHFFFAOYSA-N 469.383 5.232 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3)CC2)cc1 4122857 YPRZPGCLYSHDAR-UHFFFAOYSA-N 492.019 5.245 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4cc(Cl)ccc4C)sc3n2)cc1 6246295 KKMNITAPXIPKJX-UHFFFAOYSA-N 484.024 7.735 0 40 JKAB CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(C(=O)CC(C)C)c[nH]2)c(C(C)(C)CC)c1 8873475 AUOLUJOMDLNVTL-UHFFFAOYSA-N 482.709 7.208 0 40 JKAB O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(-c2ccc(Cl)cc2Cl)o1 8900548 WRWPDFYSQVWXJF-UHFFFAOYSA-N 483.742 6.893 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc4ccccc4c3)c3cc(Cl)ccc32)cc1 8922657 ZUHCVBDFPPCGMB-MUUNZHRXSA-N 455.941 5.809 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc4c(c(-c5ccc(C(C)C)cc5)c3c2N)CCCC4)cc1Cl 8931587 UFDZFHQLDWXYKE-UHFFFAOYSA-N 490.072 7.762 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3F)c3ccccc32)c(C)c1 9152320 UYHMBRSMQZFAPH-UHFFFAOYSA-N 450.535 5.010 0 40 JKAB Cc1cccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2cccc(Cl)c2C)c1 9250133 FZDFHAHLVWJQKD-UHFFFAOYSA-N 453.995 5.952 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2ccccc2)cc1 9309403 ZIWZBMIRGWTHJZ-UHFFFAOYSA-N 466.513 5.342 0 40 JKAB C[C@@H](c1ccccc1)n1c(SCCCc2nc(-c3cccnc3)no2)nc2ccccc2c1=O 9384840 WDKFTSISIBVZAL-SFHVURJKSA-N 469.570 5.176 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=S)Nc3cc(C)cc(C)c3)ccc2OC)cc1 9403837 FCQRBTKHRSBEPC-UHFFFAOYSA-N 485.631 5.320 0 40 JKAB CC(=O)Nc1ccc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)cc1 9545943 UODZPQVIHVYKCV-OAQYLSRUSA-N 453.951 5.361 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)n2C)c1 9631126 BALXNGCJTJHDQB-NRFANRHFSA-N 492.004 5.507 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccco2)CC3)c(C)c1 9632594 URYUOAUPUFGEGQ-HMMYKYKNSA-N 466.537 6.035 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccc(F)cc2)cc1 9679173 PNHJOPAQOKHXNV-HSZRJFAPSA-N 462.322 6.037 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)c1ccc2c(c1)CCC2 9729786 FKKYLBKMXYTBJL-OAHLLOKOSA-N 453.995 5.698 0 40 JKAB CCCCCC(=O)NC(=S)Nc1ccc2oc(-c3cc(-c4ccccc4)nc4ccccc34)nc2c1 9906597 JRHJUHKHIVMICR-UHFFFAOYSA-N 494.620 7.103 0 40 JKAB C[C@@H](Nc1nc(Nc2ccccc2F)nc(Nc2ccccc2F)n1)C(=O)Nc1ccccc1F 9933771 YPXKIQHHCUYYHE-CQSZACIVSA-N 479.466 5.215 0 40 JKAB CCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 10013992 JLYGZSAKRXBBSH-UKILVPOCSA-N 497.820 7.134 0 40 JKAB CN(C)CCCNC(=O)c1ccccc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 10312855 UXNPWFZTIGUOLY-UHFFFAOYSA-N 460.361 5.187 0 40 JKAB CCOc1ccccc1-c1noc(Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)n1 11157556 NHTCUNIZWPJXPH-UHFFFAOYSA-N 458.543 5.239 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccc(Br)cc1 12105289 KJCRKISTGGPSHA-UHFFFAOYSA-N 479.403 5.351 0 40 JKAB Fc1c(F)c(F)c(CSc2nnc(CN3CCCCC3)n2-c2ccccc2)c(F)c1F 12135698 VDGQDUXMZOFOGV-UHFFFAOYSA-N 454.468 5.241 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1cccc(F)c1 12488933 OHNWNQIGBJLWAF-XMMPIXPASA-N 495.620 5.005 0 40 JKAB C[C@@H](Sc1nnc(CNc2cccc(Cl)c2)n1CCc1ccccc1)C(=O)Nc1ccccc1 12496387 MNDDROLMQJDITE-LJQANCHMSA-N 492.048 5.906 0 40 JKAB COc1cccc(NCc2nnc(S[C@@H](C(=O)N(C)C)c3ccccc3)n2C2CCCCC2)c1 12545668 LLKXXOXIQGGWGZ-XMMPIXPASA-N 479.650 5.326 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2ccccc2Oc2ccccc2)c1 12546654 IKOKJUAXXWOGRL-UHFFFAOYSA-N 488.565 5.849 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)nnc2-c2ccncc2)cc1 12597994 SGTWNTZSLVDZNJ-KBMIEXCESA-N 499.640 5.402 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2C2CCCCC2)cc1 12625652 FSZRKWBHKBDIFZ-UHFFFAOYSA-N 464.591 5.392 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CC(=O)c2ccccc2)CC1=O 12627875 REWMUEMEZGNCBR-SFHVURJKSA-N 459.933 5.102 0 40 JKAB Cc1nc(-c2ccco2)nc2sc(C(=O)Nc3ccc(I)cc3)c(C)c12 12987112 HVRSUPYQUSCPGX-UHFFFAOYSA-N 475.311 5.425 0 40 JKAB CCc1cccc(CC)c1/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1C[C@H]1CCCO1 13117128 BZMXDTLODVJQAB-MABPWNACSA-N 482.646 5.779 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 13668398 YWDRJVIKHYWQDN-FQEVSTJZSA-N 499.076 6.019 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13677481 CQGRFMBDXXYDLX-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OCc2ccccc2Cl)cc1)c1ccccc1 13684821 AZMZCLXAWRGECW-FQEVSTJZSA-N 484.983 6.662 0 40 JKAB CC(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccc(Cl)cc32)cc1 13943185 GSRYVHODUAKYCF-PMERELPUSA-N 483.995 6.624 0 40 JKAB Fc1ccccc1Cn1nc(-c2ccc(Cl)c(Cl)c2)cc1-c1ccc(Cl)c(Cl)c1 13960699 PHGWKANWYSDBET-UHFFFAOYSA-N 466.170 8.018 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(F)cc1 14275343 WWBZDLIPNDHHLM-UHFFFAOYSA-N 476.385 6.536 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(Cl)c3)nc3ccccc3c2=O)cc1OC 15275141 QODFUIJVKUBAPV-HNNXBMFYSA-N 495.988 5.176 0 40 JKAB COc1ccc(NC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)c(OC)c1 15778757 OQVQIGBOFDJMED-NRFANRHFSA-N 464.909 5.318 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1 15982372 GVWKVYILUMYCMG-AGHHOFFYSA-N 491.600 6.636 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)c(Cl)cc12 16031436 VJMWNTCHLYTMJD-QGZVFWFLSA-N 484.014 5.341 0 40 JKAB biogenic O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2Cl)o1 16450430 UHCFRAGCNNMECT-UHFFFAOYSA-N 476.385 5.217 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNCc2ccccc2)c(Cl)c1 16480105 FHQARGTWDKPDQR-UHFFFAOYSA-N 451.191 6.625 0 40 JKAB CCOc1cc(CNCCc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1F 16688727 NAFDHELIEWULCY-UHFFFAOYSA-N 488.397 5.907 0 40 JKAB O=C(CSc1nccn2nc(-c3cccc4ccccc34)cc12)N1CCN(c2ccc(F)cc2)CC1 16841188 RMHDUSZVDHNCKD-UHFFFAOYSA-N 497.599 5.130 0 40 JKAB Cc1ccc(NC(=O)OC[C@H](COc2ccc(Cl)cc2)OC(=O)Nc2ccc(C)cc2)cc1 17197242 YSBRQTZWSCEGIV-QHCPKHFHSA-N 468.937 6.202 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2Br)cc1C 17252853 ZWAVMHCAHBESJP-UHFFFAOYSA-N 483.391 5.554 0 40 JKAB CCOc1ccc(-c2nc3n(n2)[C@H](c2cccs2)C(C(=O)Nc2ccccc2OC)=C(C)N3)cc1 17315004 RKDZIXAYAQDCOS-HSZRJFAPSA-N 487.585 5.342 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 20107910 IFXFVKRBLAYVOK-JOCHJYFZSA-N 488.993 5.254 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(Cl)ccc4Cl)cc3)CC2)cc1 20529080 XCCJECHADCBMRC-UHFFFAOYSA-N 482.411 5.771 0 40 JKAB C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1Sc1ccccc1 21731800 RMHVIIWYDMEBJH-OAHLLOKOSA-N 453.618 5.053 0 40 JKAB CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccccc1/C=C/C(=O)OC(C)(C)C 22055534 GYEICLHNCXDXIW-CCEZHUSRSA-N 453.535 5.074 0 40 JKAB in-vitro Clc1ccccc1COc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1 22108912 ZDMSOIUCXHOIFK-UHFFFAOYSA-N 466.010 5.167 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3ccc(C(=O)c4nccn4C)cc3)c3c(C)noc3n2)c(C)s1 22136438 BNQFSLOZDZPDOG-UHFFFAOYSA-N 471.542 5.093 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc4c(c3)Cc3ccccc3-4)o2)cc1Cl 22742595 ATZYMDSHPPAIMI-JLHYYAGUSA-N 485.008 7.006 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc(OC(C)C)cc2)cc1 22743703 KIIDIMFSEMDJDT-UHFFFAOYSA-N 486.395 6.804 0 40 JKAB Oc1c([C@@H](c2ccc(Cl)cc2)N2CCN(c3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22851973 OOXFRYMSXWZRMA-OAQYLSRUSA-N 492.004 5.321 0 40 JKAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1cc(Cl)ccc1Oc1ccccc1 22930269 UAOKLHZJRLZOPX-JXMROGBWSA-N 461.993 5.402 0 40 JKAB CC[C@@H](c1nn(CN(C)Cc2ccc(C(F)(F)F)cc2)c(=S)n1Cc1ccccc1)N(C)C 23845276 IYASERTVCKZGKG-NRFANRHFSA-N 477.600 5.583 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)C2(c3ccccc3)CCCC2)CC1 30822867 SZTMLEVUWLMZDU-UHFFFAOYSA-N 454.014 5.095 0 40 JKAB Cc1cc(NC(=O)COc2cc(C)c(Cl)c(C)c2)ccc1NC(=O)c1cc2ccccc2o1 32114663 ZTOMPVVZCYTFGD-UHFFFAOYSA-N 462.933 6.281 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cc(Br)ccc1Cl 32119003 SLJIDJQCSXDQIC-UHFFFAOYSA-N 454.560 5.242 0 40 JKAB CCCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1ccc(Cl)cc1 32910546 AQPJLIANBWFUSJ-UHFFFAOYSA-N 468.007 5.523 0 40 JKAB CCCCN(CC)c1ccc2nnc(CCc3nc(-c4ccc(OCc5ccccc5)cc4)no3)n2n1 33130649 OLWMQWUTMRSOLV-UHFFFAOYSA-N 497.603 5.165 0 40 JKAB COc1ccc(C)cc1NC(=O)CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1 33502870 XCHBFRDDLKTERY-PXLXIMEGSA-N 475.545 5.258 0 40 JKAB Clc1ccc(CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)c(Cl)c1 33599648 PXQCSAVYDNMANF-UHFFFAOYSA-N 464.201 6.987 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)c1 33684264 FNJIAJMZTNYMOF-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB COc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 33699471 ZTSCGPHVLWOLJM-UHFFFAOYSA-N 475.235 6.115 0 40 JKAB Cc1c(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc2n1Cc1cccc2ccccc12 41078065 KTVNVHYSOZOBIE-QRQIAZFYSA-N 471.585 5.922 0 40 JKAB O=c1c2cc(-c3cccc4ccccc34)nn2ccn1Cc1nc(-c2ccc(Br)cc2)no1 44166528 NROSWLITYJJIIA-UHFFFAOYSA-N 498.340 5.177 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c(C)c1 44885324 CIQFCVPDJXPNAN-UHFFFAOYSA-N 450.604 5.962 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)c(C)c1 57488084 XAZTVCMRWUMTCD-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CC(=O)Oc1ccccc1-c1nc(NC(=O)OCC2c3ccccc3-c3ccccc32)sc1C 84847202 MAUMOHZLUIAQJC-UHFFFAOYSA-N 470.550 6.405 0 40 JKAB O=C(Nc1ccc(CC[C@@H](O)c2ccccc2)cc1)[C@@H]1CC(=O)N(c2ccccc2Br)C1 97212265 LHAFIEIZSGLZGN-HYBUGGRVSA-N 493.401 5.107 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)CSc3nnc(N)[nH]3)[C@@H](c3cccs3)C2=C(O)C1 102693455 CHMYRMNXHYEECD-FQEVSTJZSA-N 480.619 5.033 0 40 JKAB Cc1cc(C)cc(NC2=C[C@H](c3ccc(Br)cc3)N(c3cc(C)cc(C)c3)C2=O)c1 103753524 JEUPRICXHIITAN-RUZDIDTESA-N 461.403 6.767 0 40 JKAB BrC1(Br)[C@H]2C[C@@]34CCC[C@]3(C[C@@H]21)C4(Br)Br 103908967 SHUNOWAARWMKLM-XSPKLOCKSA-N 463.833 5.169 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccccc3)o2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 106719631 DVRXYWJINLKWST-WQRHYEAKSA-N 462.379 6.974 0 40 JKAB CC(=C\c1ccccc1)/C=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O 215214342 RRUXFXICBLZFEY-JOEZZVDMSA-N 461.324 5.474 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 222711185 IEHAMPLHDJSNIR-SANMLTNESA-N 497.466 5.948 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 222736549 ATNNTLKXOLIZQT-QFIPXVFZSA-N 465.421 5.484 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 223013825 NPSWCKRVCVRUGC-KRWDZBQOSA-N 479.448 5.828 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 223070120 BJIAFPAGJJTHSY-SFTDATJTSA-N 472.408 5.113 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223273288 CAUSUWCNEQSZDF-JOCHJYFZSA-N 460.593 5.681 0 40 JKAB O=C(NCc1cccnc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223318462 DEKSBFATBJDRBA-MUUNZHRXSA-N 499.998 5.200 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 223498944 UFWYRJRGEIROFO-QFIPXVFZSA-N 495.516 6.506 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 223687129 VCBXTVBFSJFTIV-XMMPIXPASA-N 459.030 5.531 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 223723115 BUBOHDAGNTWUSX-CQSZACIVSA-N 473.853 5.433 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c2cccc(C)c2C)cc1 223771172 HUMUVPHBRNHZQB-UHFFFAOYSA-N 498.604 6.345 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 223888979 MSXPLTHOGKJIMP-HSZRJFAPSA-N 493.475 6.021 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223933088 XFODBKXTOOTOEG-IBGZPJMESA-N 489.487 6.526 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223962971 SOBHXRKCGRHARC-RRPNLBNLSA-N 496.640 5.079 0 40 JKAB S=C(NCC1(c2ccccc2)CCCC1)Nc1ccc(Sc2ccc(Cl)cc2)nc1 223974666 CKCNCVIMNUPSLD-UHFFFAOYSA-N 454.064 6.685 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223990920 AJZFPRABZFWCOI-RPBOFIJWSA-N 498.564 5.175 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1cccc2ccccc12 224308368 HWGOOVLSNVRZMM-DHZHZOJOSA-N 492.619 5.899 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 224349588 MAWARXRBAQCRPO-JWQCQUIFSA-N 494.447 7.388 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1C 224409283 HQSFJTRUTMVUEO-SFHVURJKSA-N 465.421 5.179 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 224418984 TZBOPCNMRWTQBS-ZEQRLZLVSA-N 473.529 5.444 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1cc(C)cc(C)c1C 224609980 BOIBZDKQZKDRMN-UHFFFAOYSA-N 458.385 7.149 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccc(C)c(C)c1 224620502 XQDSCZSXRSMLKE-UHFFFAOYSA-N 454.364 6.296 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@H](C)C(=O)NC2CCCCC2)cc1 224751552 KTRNVWRMFVHVQD-HSZRJFAPSA-N 450.623 5.165 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224791930 ZWVZDGKFPTZJJQ-MUUNZHRXSA-N 488.697 5.701 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224800806 XZEZWYYJNCDDLB-KRWDZBQOSA-N 451.394 5.096 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1Cl 224967055 NNXPLXDMKMLQEC-DNQXCXABSA-N 476.989 5.417 0 40 JKAB Fc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c(Br)c1 225028778 RGPNLAJPACLNSA-FGZHOGPDSA-N 486.410 6.158 0 40 JKAB O=C(O)C[C@@H](NC(=S)Nc1cccnc1Sc1ccc(Cl)cc1)c1ccc(Cl)cc1 225223035 FVWWLJVEAWXPBB-GOSISDBHSA-N 478.426 6.042 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225311824 VQLMMFMDMBLIFF-UONOGXRCSA-N 473.803 5.660 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 225329701 APIHJMDZFUSRJA-XMMPIXPASA-N 477.476 6.383 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 225332813 HGTRJKBPGVKKBN-NRFANRHFSA-N 465.421 5.323 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccccc3)o2)N1c1ccc(OC2CCCC2)cc1 225378869 FVTOYOQAAKSYEW-VSGBNLITSA-N 481.621 6.840 0 40 JKAB COc1cccc(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c1 225554359 PLFCAZHYLYFLNP-UHFFFAOYSA-N 460.643 6.143 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 225617340 GHHTVJIRKXBFFU-ZHRRBRCNSA-N 499.479 6.088 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 225645421 BTXHYQDCOBZCKA-KRWDZBQOSA-N 467.462 5.559 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)ccc1C 225653967 IWVHMVRQCHUUIO-GDLZYMKVSA-N 486.656 5.411 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 225694349 IFKPTOHIUVBMCP-JPYJTQIMSA-N 493.475 6.218 0 40 JKAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 225726786 SGPQQFJBECKTHR-UHFFFAOYSA-N 474.991 5.720 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 225755547 MOKMJPYMJAZBMZ-GDLZYMKVSA-N 486.656 5.403 0 40 JKAB O=C(N[C@H]1CC2(CCCCC2)Oc2ccccc21)/C(=C/c1ccco1)NC(=O)c1ccccc1 225788252 ADVQBLVPOQTGIO-CVMULMBHSA-N 456.542 5.393 0 40 JKAB CCc1cc(Br)cc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)N(CC)CC)cc1 226051516 ABIXLIWRFFMTFN-UHFFFAOYSA-N 495.483 5.176 0 40 JKAB Cc1cc(-c2ccc(C(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)ccc1Br 226363269 SYTJHBBGAIGOGC-UHFFFAOYSA-N 496.813 8.114 0 40 JKAB O=Cc1cn(C(=O)c2ccc(-c3ccc(Br)cc3Br)o2)c2ccccc12 226765144 PIORCEMNIRYVSZ-UHFFFAOYSA-N 473.120 5.927 0 40 JKAB Cc1cc(N)cc(Br)c1NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1 227145846 JYGMDOHBYQFIQW-SOFGYWHQSA-N 466.162 6.558 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 253624628 SHCBCKBYTHZQGZ-BVCMAEDNSA-N 476.742 5.471 0 40 JKAB biogenic Cc1cccc(CCN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)c(F)c2)O3)c1 257320179 VVQSNBOPKDOFCH-MUUNZHRXSA-N 495.978 5.493 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cc(-c4ccc(C)cc4)n[nH]3)o2)c1 257329768 XLLXXCDGUJYSGM-VWLOTQADSA-N 456.546 5.340 0 40 JKAB CCc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C)ccc1OC 408533207 XPPDXNUNMJUIRW-UHFFFAOYSA-N 472.994 5.053 0 40 JKAB COc1ccc(N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 408628082 SVTJMLBKBCEEST-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(C)c(C)c4)CC3=O)cc2)cc1 408655038 RCORWOYAJHZCEZ-QFIPXVFZSA-N 457.526 5.183 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4cccc(C)c4)cc3)C(=O)[C@H]2C1 408686333 SEODYQMKLRRJCJ-ZCYQVOJMSA-N 466.537 5.885 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Br)cc2)nc1-c1ccc(F)cc1 408695823 STOYGZSLBDCAEB-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1)c1ccc(Br)cc1 408697931 MWOJZFYXROKKAZ-UHFFFAOYSA-N 496.748 5.390 0 40 JKAB CCOC(=O)c1sc2nc(C)cc(COC)c2c1NC(=O)C(c1ccccc1)c1ccccc1 408737025 LAOBKJFCFMWTRG-UHFFFAOYSA-N 474.582 5.698 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C1=O 409017445 WQOICJVISVECFX-FVUPAENESA-N 459.398 6.831 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409074715 UZRIOMDDYGDDNW-FYJGNVAPSA-N 453.947 6.137 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2ccncc2)cc1 409102459 ZXUXFFQDQPUSBG-UHFFFAOYSA-N 484.412 5.929 0 40 JKAB CCc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2)cc1 409111154 BWZCXDROGXZTHC-UHFFFAOYSA-N 475.224 6.965 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(OC)c3)n(-c3ccc(F)cc3)c(=O)c2c1C 409121737 VXOPJRAYKYXHMB-UHFFFAOYSA-N 497.617 5.587 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)cc1C 409169851 SFECIOFCOBHUFF-UHFFFAOYSA-N 497.212 5.609 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)ccc1OCc1cccc2ccccc12 409197050 UVVLFFQYNVYEAM-UHFFFAOYSA-N 462.387 7.192 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)c(Cl)c3)C2=O)c1 409237635 ASCBZJNKOQCVCP-LPYMAVHISA-N 476.916 5.019 0 40 JKAB CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409336626 QQMFYPKMGQYVPQ-MUIGXNBWSA-N 494.701 5.795 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccccc1C 409365818 PAFPKIZIEGMJKX-LFVJCYFKSA-N 488.565 5.652 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 409409848 JKTYBSHMDXCJFW-UHFFFAOYSA-N 482.671 5.384 0 40 JKAB Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 409412033 QHPRUNRECXNPCB-AWNIVKPZSA-N 461.370 5.755 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC[C@H](Cc4cnc5ccccc5c4)C3)c2C)cc1 585294284 VVAVWWFAIUFQOU-JOCHJYFZSA-N 450.582 6.314 0 40 JKAB COc1ccc(-c2nc(-c3cc(C)n(-c4nccs4)c3C)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547211174 UNAMXTWUZPKLTL-UHFFFAOYSA-N 474.542 5.251 0 40 JKAB C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc2c(c1)OCO2)CC(=O)O3 1614470907 CINYCWKQJMPHMI-UZLBHIALSA-N 492.524 5.044 0 40 JKAB biogenic CC/C(=C(/c1ccc(OCCNC/C=C/C(=O)N(C)C)cc1)c1ccc2n[nH]cc2c1)c1ccccc1 1772572752 BYAUIDXIQATDBT-GIHLFXONSA-N 494.639 5.545 0 40 JKAB CC(C)Oc1ccc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@@H]3c3ccccc3)CC2)cc1 2037978510 ZLONZJLWCADYSH-HKBQPEDESA-N 497.683 6.186 0 40 JKAB COc1cccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(C(C)C)cc2)c1 1333034 DFFLSXQFDOUNLV-HHHXNRCGSA-N 498.558 5.775 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375418 WYAXANROTSDSSV-JOCHJYFZSA-N 462.598 5.023 0 40 JKAB Brc1cccc[n+]1Cc1cc2ccccc2cc1C[n+]1ccccc1Br 1870627 LXHQHCQQBGRBIA-UHFFFAOYSA-N 470.208 5.036 0 40 JKAB CCc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccccc4OC)ccc3c2=O)cc1 1913212 ZZPGLJDDLGNJEP-UHFFFAOYSA-N 484.426 6.394 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCCCCC2 2085604 KYNDSIVXALAOQJ-UHFFFAOYSA-N 472.994 6.453 0 40 JKAB CC[C@@H](C)c1ccc(OCCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)cc1 2203391 MTAFBEPVRKCVMT-OAQYLSRUSA-N 456.586 6.445 0 40 JKAB Cc1ccc(COc2ccc(-c3nc(N)nc(C(F)(F)F)c3-c3ccccc3)c(O)c2)cc1 2210259 KMACSBXFZLAPTO-UHFFFAOYSA-N 451.448 6.005 0 40 JKAB biogenic Clc1ccccc1CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 2258737 JXOWCSCCGYFKPE-UHFFFAOYSA-N 460.027 7.341 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2)n(-c2ccccc2OC)c2nc3ccccc3nc12 2276986 WZSKMXLANXHLJG-UHFFFAOYSA-N 466.497 5.011 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(F)cc3)sc2c1 2324863 MNXHVQMZKZEEEV-QFIPXVFZSA-N 472.497 5.690 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2)n(-c2ccc(C)cc2)c2nc3ccccc3nc12 2368632 XPMRCGJQZMGMTE-UHFFFAOYSA-N 450.498 5.311 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)s1 2401227 UAWKKDQLHCNIRX-KRWDZBQOSA-N 458.326 5.264 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccccc2OC(C)C)cc1 2428362 USAUOHAHQQTCDX-UHFFFAOYSA-N 486.612 6.499 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nnc(-c3ccccc3)o2)cc1 2620392 MLKOFTXQYGWOEM-UHFFFAOYSA-N 469.570 5.599 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3)Nc1cccc(F)c1 2626829 XCWWZYGAEQANLT-UHFFFAOYSA-N 483.565 5.335 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)NCCC1=CCCCC1 2627643 GSELPVWDYZGQCE-KRWDZBQOSA-N 471.026 5.727 0 40 JKAB Cc1cc(C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c(C)n1Cc1ccc2c(c1)OCO2 2633905 FPJLQPJYUAKMCN-UHFFFAOYSA-N 489.384 5.206 0 40 JKAB Cc1ccc(Nc2nc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3C)C4=O)cs2)cc1 2650495 RRMKVONLVQUTQX-UHFFFAOYSA-N 483.549 5.661 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3cccs3)nnc2-c2c[nH]c3ccccc23)cc1 2663615 KNZXHHHIVGBEIX-UHFFFAOYSA-N 460.584 5.851 0 40 JKAB CC[C@@H](C(=O)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1)c1ccccc1 2724314 OPGHPAXVARBOOH-YKSBVNFPSA-N 463.375 5.513 0 40 JKAB CCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)c1ccc(Cl)s1 2768663 AAIFOCUFLDXDQH-UHFFFAOYSA-N 462.036 7.247 0 40 JKAB Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)c3ccc(Cl)cc3)n2n1 2969696 HIFLHTOHHUQLII-UHFFFAOYSA-N 476.993 5.031 0 40 JKAB Cc1cc(OCC(=O)Nc2ccccc2Oc2ccccc2)c2c(-c3ccccc3)cc(=O)oc2c1 3227577 RUMASZKSCCHXCA-UHFFFAOYSA-N 477.516 6.578 0 40 JKAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)C1c2ccccc2Oc2ccccc21 3233208 HAGPFIUODGOIHN-UHFFFAOYSA-N 465.530 6.297 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)Nc1ncc(Cl)cc1Cl 3258813 PEKWVXYGILHBTJ-UHFFFAOYSA-N 463.704 5.068 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)OCc1c(Cl)cccc1Cl 3320500 HXDMQIMTQJYUPG-NRFANRHFSA-N 462.760 6.251 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)s1 3328463 VDIFDTATBOOJKN-UHFFFAOYSA-N 485.805 6.196 0 40 JKAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1 3352518 MRXXVFOOSNTPRT-UHFFFAOYSA-N 475.618 5.171 0 40 JKAB COc1cc(CN(C)C[C@H](O)COc2ccc(C(C)(C)c3ccccc3)cc2)ccc1OC(F)F 3365975 FHPMXPBEPCULGG-QHCPKHFHSA-N 485.571 5.494 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccc(Cl)cc1Cl 3408552 IPCGQPDKWRNBHF-UHFFFAOYSA-N 483.424 6.670 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)c1cc2ccccc2oc1=O 3417767 OQRGYBJLTLACKN-UHFFFAOYSA-N 488.348 6.257 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2cccc(C)c2)c1 3417959 ASXLEERUMZZWHN-GOSISDBHSA-N 457.555 5.016 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1 3418493 KFURSFQSFISWDG-UHFFFAOYSA-N 499.596 5.136 0 40 JKAB Cc1cc(C(C)(C)C)ccc1OC(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2)c1Cl 3448105 FHMMNXMUQWXSLN-ACCUITESSA-N 457.401 6.771 0 40 JKAB COc1ccc([C@@H]2SC(=S)N(Cc3ccc(Cl)cc3)N2Cc2ccc(Cl)cc2)cc1 5048775 ZYLXRAJPMPGRKL-QFIPXVFZSA-N 475.466 6.952 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 6074099 KSNWLQVUNBDRFN-VWLOTQADSA-N 480.655 5.778 0 40 JKAB Cc1ccc(-c2csc(-c3c(N)c(C(=O)c4ccc5c(c4)OCO5)n4ccccc34)n2)cc1 8611703 JMKTWZQGLJFXAG-UHFFFAOYSA-N 453.523 5.580 0 40 JKAB aggregator CSc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3cccc(C)c3)CC2=O)c1 8758210 ODVMGBWYFSRMGZ-HXUWFJFHSA-N 457.599 5.666 0 40 JKAB FC(F)(F)c1cc(C(F)(F)F)c2ccc3nnc(-c4ccc(Cl)cc4Cl)n3c2n1 8781669 MMHJRSBQVZXDQU-UHFFFAOYSA-N 451.157 6.289 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1F)c1cccc(Cl)c1 8810238 AFPFLNZOBUDEMM-UHFFFAOYSA-N 472.847 5.551 0 40 JKAB O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(-c2cccc(Cl)c2Cl)o1 8832159 CBQKAVJWIRNJQJ-UHFFFAOYSA-N 467.287 6.379 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)c1 8835542 FZWIUFWUXVVQGB-UHFFFAOYSA-N 483.615 5.315 0 40 JKAB CCOc1cc([C@@H]2NC(=O)c3c(sc(C)c3C)N2)ccc1OC(=O)c1ccccc1Cl 8842983 LPDMTHBIAIQRBM-HXUWFJFHSA-N 456.951 5.490 0 40 JKAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccccc2SCc2ccccc2)C1=O 8883020 YLHANEJHKSQHGS-GDLZYMKVSA-N 495.604 5.538 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4cccc(OCc5ccccc5)c4)ccc3o2)cc1OC 8903848 COOOOSIMZXUGTH-UHFFFAOYSA-N 480.520 6.343 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1nc(-c2cccc3ccccc23)cs1 8951910 NHNJHBLRKDMWBT-UHFFFAOYSA-N 469.591 6.252 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccnc2)[C@H]3c2ccc(OC)cc2)cc1 9086813 MJTQEFFFNIJORK-BLTSBOQESA-N 453.542 5.536 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2)s1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9111841 QMCMBRHTPPERLX-MRXNPFEDSA-N 467.601 5.406 0 40 JKAB Cc1ccc(-n2c(=O)c3c(c4cc(C)ccc4n3C)n(Cc3ccc(F)cc3Cl)c2=O)cc1 9153570 VGUREFDTZIPAIH-UHFFFAOYSA-N 461.924 5.102 0 40 JKAB COc1cc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc(C)cc2)cc(OC)c1OC 9187017 KXNGLPISCUCTNV-UHFFFAOYSA-N 461.539 5.515 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)c3)oc2c1 9192312 MAEYDYNMGJUUKD-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 9216274 QIHDAKIWNLMIBU-XCZPVHLTSA-N 477.004 7.160 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccccc3C(=O)NC3CC3)[C@@H]2c2cccs2)cc1 9253637 RIBQWVDUCACOCP-SQJMNOBHSA-N 473.598 5.072 0 40 JKAB O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1SCc1cc(=O)n2cc(Cl)ccc2n1 9256131 NJKVWSXTQSPBAE-UHFFFAOYSA-N 480.376 5.802 0 40 JKAB O=C(/C=C/c1ccccc1)Oc1ccccc1C1=NN(C(=O)/C=C/c2ccccc2)[C@@H](c2ccccc2)C1 9281804 NAJVHIWNUFKZFR-BSIPCDDVSA-N 498.582 6.697 0 40 JKAB CSC1=NC2(CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)N=C1c1ccc(C)cc1 9300107 RJUGTVBZDHADMC-UHFFFAOYSA-N 469.676 5.038 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9303864 DXAJYYYGWXEGMZ-RDPSFJRHSA-N 495.398 6.142 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1cccc(Cl)c1 9307871 FJBCTHTVZSWKAF-UHFFFAOYSA-N 451.379 5.320 0 40 JKAB COc1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc(Cl)c(Cl)c2)cc1 9348767 SRFYTVWMOIAONG-UHFFFAOYSA-N 456.350 6.496 0 40 JKAB Clc1ccc(Cl)c2sc(N3CCN(c4nc5c(Cl)ccc(Cl)c5s4)CC3)nc12 9381989 KEJJTKSDSGDVIE-UHFFFAOYSA-N 490.268 6.846 0 40 JKAB COc1ccc(NC(=O)[C@@H](OC(=O)C[C@@H]2Sc3ccccc3NC2=O)c2ccccc2)cc1Cl 9390444 OADISAIKSDBRGX-GMAHTHKFSA-N 496.972 5.075 0 40 JKAB Fc1cccc(Cl)c1CSc1cn(Cc2ccc(Br)cc2)c2ccccc12 9391727 QTBUHBICQIAZMS-UHFFFAOYSA-N 460.799 7.537 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 9424876 AHVAHEGIIFNXEB-GVAUOCQISA-N 476.960 5.570 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccc(C)cc3)s2)n1 9431850 SVXOGEZKCHNOSM-UHFFFAOYSA-N 452.030 5.337 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCCC3)cc21 9435375 DBQIYGHFYAXTNB-UHFFFAOYSA-N 462.974 5.027 0 40 JKAB COc1cc2cc([C@@H]3CC(c4ccccc4)=NN3C(=O)c3ccccc3)c(Cl)nc2cc1OC 9445572 UFUBFXXMKZYJDD-QHCPKHFHSA-N 471.944 5.897 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 9763259 RNFRZOUKQHKNGK-UHFFFAOYSA-N 471.047 5.941 0 40 JKAB CCCS(=O)(=O)c1c(Nc2ccc(OCC)cc2)sc(C(=O)c2ccc(C)cc2)c1N 9824818 BCJCSXVWUDDHFJ-UHFFFAOYSA-N 458.605 5.196 0 40 JKAB O=C(c1cccs1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1nc2ccccc2[nH]1 9849229 WNXGCKMFABEKHF-GOSISDBHSA-N 451.349 5.378 0 40 JKAB Cc1cccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(Cc3cccs3)C2=O)c1 9933985 CHCKTCLWMKCOND-FQEVSTJZSA-N 453.951 5.076 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(NC(C)=O)s2)c1 10276063 ZKYODTYTBDRIFK-UHFFFAOYSA-N 450.438 5.779 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1 10370068 GMOIDUMEEWUCKB-UHFFFAOYSA-N 477.630 5.342 0 40 JKAB COCCCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)nnc1-c1ccc(Cl)cc1 11488529 OYNCEIGITHMFFZ-UHFFFAOYSA-N 497.423 5.178 0 40 JKAB O=C1/C(=C/c2ccc(Br)cc2)S[C@@H](c2ccc(Cl)cc2)N1Cc1ccccc1 12561086 CQXVUYXQCSRXRV-CVGPFBNFSA-N 470.819 6.918 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)N[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc(C(F)(F)F)c1 12564053 MVRHKTDRWUWHSU-QZTJIDSGSA-N 488.432 5.979 0 40 JKAB COc1cc(-c2nc3c(cc2-c2nc4ccccc4[nH]2)c(C)nn3-c2ccccc2)cc(OC)c1OC 12569565 GHOGYXOXMLDWGK-UHFFFAOYSA-N 491.551 5.965 0 40 JKAB O=C(C[C@H]1S/C(=N\c2ccc(SC(F)F)cc2)N(C[C@H]2CCCO2)C1=O)Nc1ccccc1 12625647 BLYZSBXFZOBMLI-ACDXMHEMSA-N 491.585 5.141 0 40 JKAB CC(C)NC(=O)CSc1ccccc1C(=O)Nc1nnc(-c2ccc(C(C)C)cc2)s1 12681026 IJKXXNJFCWYPLF-UHFFFAOYSA-N 454.621 5.198 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1 12763080 NXWDIQFZIJBRAF-UHFFFAOYSA-N 473.558 5.029 0 40 JKAB Cc1sc2nc(CSc3ccccc3)nc(Sc3nnc(CN4CCCC4=O)o3)c2c1C 12774610 RYWRUMSFNAAALP-UHFFFAOYSA-N 483.644 5.257 0 40 JKAB CC(C)(C)c1ccc(OCc2ccc(C(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)cc2)cc1 12790361 IKNDIRNNEVFTPG-HSZRJFAPSA-N 468.601 5.626 0 40 JKAB COc1ccc(CN(C)C(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)c(OC)c1OC 12792150 WQSKZUZWWWMTPW-UHFFFAOYSA-N 456.542 5.508 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N(C1CCCCC1)C1CCCCC1 12844677 ZBYQHUMQHREOQN-GOSISDBHSA-N 491.623 7.137 0 40 JKAB COc1cccc([C@H]2c3sc(=O)n(Cc4ccccc4)c3SC[C@H]2C(=O)Nc2ccccc2)c1 12861524 WEWSTZYBRBPWNV-DHIUTWEWSA-N 488.634 5.459 0 40 JKAB COc1cccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SCC(=O)N2CCCC[C@@H]2C)c1 13038351 IQKGLIAVNMSQRF-KXWHUPIZSA-N 491.657 5.697 0 40 JKAB Cc1cccc(C)c1OCc1nn(CN(C)Cc2cccc(Cl)c2)c(=S)n1-c1ccccc1 13071922 HBHGTOBYVSGIJO-UHFFFAOYSA-N 479.049 6.342 0 40 JKAB C[C@H](OC(=O)COc1ccccc1-c1ccccc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13072318 ALVIJXXUHWMOEI-INIZCTEOSA-N 494.519 5.705 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3ccccc3n2)cc1 13095700 NGUUMJKUQJJSMX-UHFFFAOYSA-N 492.501 5.287 0 40 JKAB Clc1ccc([C@@H](Sc2nnc(NCCCN3CCOCC3)s2)c2ccccc2)cc1 13134227 WOQTYQYQAOGNFO-FQEVSTJZSA-N 461.056 5.207 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc4C3)n2-c2ccc(C)cc2)cc1 13146246 XBRFDKGZQNNZSL-UHFFFAOYSA-N 454.599 5.228 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 13497667 OCZASDWJOGTTMT-XMMPIXPASA-N 481.643 5.144 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2ccc(OC)cc2[nH]c1=O 13499372 VGAUYSKOKFCBKN-VWLOTQADSA-N 490.608 5.165 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4ccc(F)cc4)cc3c2)S(C)(=O)=O)cc1 13584178 QXNOIBDOEMABMW-UHFFFAOYSA-N 468.575 5.567 0 40 JKAB c1ccc2c(c1)CCC[C@@H]2N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccncc3)=NN12 13811004 XVPXUUXMIRFENY-RRPNLBNLSA-N 450.586 5.495 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 13814210 DXYSLCLFTXGKBW-KKMBPYAXSA-N 485.005 5.359 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 13940880 UDAUHUKTVPVCFW-HYARGMPZSA-N 451.931 6.169 0 40 JKAB COc1ccc(OC)c(-c2c([C@@H]3c4ccccc4C(=O)N3CCC(C)C)c3ccccc3n2C)c1 13942434 QTSUCKSCTPJOMO-LJAQVGFWSA-N 468.597 6.454 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC 15008688 XKEKBUGNZGDHGY-KOWBDXASSA-N 468.575 5.164 0 40 JKAB Clc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2sc3ccccc3c2Cl)cc1 15441330 MBISBXYVAIRTEK-RMKNXTFCSA-N 494.472 8.261 0 40 JKAB Cc1ccc([C@@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCC(C)CC2)o1 15860502 FNMUZYAMTSVLMD-LJQANCHMSA-N 459.384 5.608 0 40 JKAB COc1ccc(NC(=O)Cn2nc(-c3ccccc3Br)n(-c3ccccc3)c2=S)cc1 16769556 IENCQIUZHBKWAZ-UHFFFAOYSA-N 495.402 5.480 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CC(=O)NCc2ccccc2)c1=S 16769726 LRBOACYEJRDVHB-UHFFFAOYSA-N 483.424 6.002 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1 16807872 AWRCAGKQLPZRLO-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB Cc1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c(C)c1 16902859 ZDUKOTOWGWWOOT-NFBKMPQASA-N 490.003 5.267 0 40 JKAB COC(=O)c1c(NC(=O)C2=Cc3cc(Br)ccc3OC=C2)sc2c1CC[C@H](C)C2 19809902 XBEQOEUZGYORNW-LBPRGKRZSA-N 474.376 5.350 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 20035871 FKAFEIKVATVIKY-KRWDZBQOSA-N 472.994 5.339 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 20483791 CACWDVCOVUILKT-VWLOTQADSA-N 464.631 5.383 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2ccc(C)c(C)c2)cc1 20488768 KJZYRQPCFQGMRX-HSZRJFAPSA-N 464.631 5.301 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc([C@H](C)CC)cc4)cc3)CC2)cc1 20528956 WMDCFKLWDFXBFN-HSZRJFAPSA-N 499.655 5.742 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1C 20861938 DGNJPUMKRDCFAN-UHFFFAOYSA-N 478.020 5.116 0 40 JKAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccccc1SCc1cc(=O)c2cccc(C)c2[nH]1 21099212 DAAJETQWJDUCGC-DEOSSOPVSA-N 458.583 5.925 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 22430079 WWLIDKRYTOGYNN-SANMLTNESA-N 480.630 5.103 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 22523855 MZQMDWDPWAHFPY-LJQANCHMSA-N 487.021 5.120 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3ccc(OC)cc3OC)cc2-c2ccc(OC)cc2OC)cc1 22746391 SHSSCEYZIWUXOE-UHFFFAOYSA-N 488.540 5.086 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4Cl)cc3n2)cc1 22750216 ZANNYQYRSRMPKZ-UHFFFAOYSA-N 492.048 6.160 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4c(OC)cccc4OC)ccc3Cl)nc2c1 22755691 BUPABZZYMTVOCF-UHFFFAOYSA-N 495.988 5.855 0 40 JKAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc(Cl)c(OC)c(OC)c1 23054878 RWQSOXKCNIAGSL-UHFFFAOYSA-N 450.322 5.113 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCc3csc(-c4ccc(OC)c(OC)c4)n3)n2C)cc1 23294038 VWOQEEYVFAHJDK-UHFFFAOYSA-N 495.674 5.761 0 40 JKAB CCc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 27525199 CUNPDQQBLFPQKC-UHFFFAOYSA-N 458.587 5.448 0 40 JKAB Cc1cccc2nc(-c3cccc(NS(=O)(=O)c4ccc(Oc5ccccc5)cc4)c3)cn12 28466929 CWNDAOWCLFCHCG-UHFFFAOYSA-N 455.539 5.903 0 40 JKAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)NC[C@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 28804061 KSTAYNRDCSOSJB-HFZDXXHNSA-N 491.639 5.934 0 40 JKAB CC(=O)N(c1nc(Cn2cnc3c(oc4ccccc43)c2=O)cs1)c1c(C)cc(C)cc1Cl 31744373 CFFLLKOAAOVGSP-UHFFFAOYSA-N 478.961 5.602 0 40 JKAB COCCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nc2cc(Cl)ccc21 32672266 NZMJUBAAZKGWEW-UHFFFAOYSA-N 476.023 5.769 0 40 JKAB COc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)c5ccccc5F)cc4)cn3)n2)cc1OC 32974729 ZNXFVHYOOIPVIP-UHFFFAOYSA-N 499.502 5.057 0 40 JKAB COc1ccccc1-c1nc(CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)c(C)o1 33287179 FSIVZBPJFFBGAL-UHFFFAOYSA-N 492.576 5.144 0 40 JKAB O=C(c1cccc(Cl)c1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 33438771 AEYGMGPKRPEQOL-FBARWIAQSA-N 495.837 8.084 0 40 JKAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1Br)c1ccccc1Br 33760917 YOJBDIOYBOQBSS-UHFFFAOYSA-N 459.081 5.031 0 40 JKAB C[C@]12CC[C@@H]3c4ccc(O[C@H]5CCCCO5)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O[C@H]1CCCCO1 34656051 TZVFNUBGWDFYRL-JLHVLGQBSA-N 454.607 6.000 0 40 JKAB in-vitro CCOc1ccccc1NC1=NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)S1 35645569 FALAWKGMEYKSFH-BUVRLJJBSA-N 495.000 6.409 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1F 39556205 UAZGSLVSMYLHTQ-YDZHTSKRSA-N 459.908 5.575 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3nnc(SCc4ccc(Cl)cc4)s3)no2)cc1OC 46087020 RLTISHIRLKKDOH-UHFFFAOYSA-N 488.978 5.408 0 40 JKAB COc1ccc([C@H](NCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C(F)(F)F)cc1OC 62587450 KQTYEWWTBPNCNS-KRWDZBQOSA-N 471.690 5.496 0 40 JKAB CCc1nnc2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc3ccccc3n12 64949130 NNPJXUHHSDTRNH-UHFFFAOYSA-N 465.888 5.243 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 65566723 VRWJEASNYCHUFW-UHFFFAOYSA-N 492.582 5.445 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1ccccc1C(F)(F)F 67216175 PZTPMRVHBXQTGX-UHFFFAOYSA-N 479.480 5.336 0 40 JKAB O=C(Nc1ccccn1)c1cc2cc(Br)ccc2o/c1=N\c1cccc(C(F)(F)F)c1 67295122 YTLGURXHNWJMIW-HFTWOUSFSA-N 488.263 6.094 0 40 JKAB Nc1c(Br)cc2nc(-c3cccc4c(Br)cccc34)oc2c1Br 70461317 OBCGTYHJYXZWGK-UHFFFAOYSA-N 496.984 6.518 0 40 JKAB CCOC(=O)c1nn(-c2ccc(C)cc2)/c(=N/C(=O)c2ccc(-c3ccc(C)cc3)cc2)s1 102929444 SFQWEAVWARPQPT-RQZHXJHFSA-N 457.555 5.135 0 40 JKAB CCCCCOc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)CC)cc1 103047975 ODXCGDVSXUZLOM-NDEPHWFRSA-N 460.618 7.458 0 40 JKAB C[C@H]1[C@H](C)CCC[C@H]1n1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nc2ccccc2c1=O 103259503 IHGQNROXFJNAMJ-LLGFUMIMSA-N 489.601 5.175 0 40 JKAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2Cl)=N[C@H]1c1ccc(SC)cc1 103828915 NXZNRYYLZWERAN-NRFANRHFSA-N 490.050 5.271 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2cccc3ccccc23)C(=O)N1Cc1ccccc1 106681032 SPOINUOOYIFERS-ONUIUJJFSA-N 451.547 6.655 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc(Br)c1OC 106784027 AROAMPQIDWJVNA-UYRXBGFRSA-N 492.391 5.280 0 40 JKAB Cc1nn(-c2ccccc2)c(O)c1C(c1ccc(C(C)(C)C)cc1)c1c(C)nn(-c2ccccc2)c1O 108423396 UDXGVKFFAYITDA-UHFFFAOYSA-N 492.623 6.564 0 40 JKAB Cc1cc2nc(-c3cccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3C)oc2cc1C 108915340 USKWKEIBEAZXGS-UHFFFAOYSA-N 467.481 6.841 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 222771276 KKKKRVSMSNSDCT-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3ccc4ccccc4c3)c2)cc1 222794195 JPIQIVRSKVZYSQ-UHFFFAOYSA-N 464.974 5.532 0 40 JKAB COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)CCc2ccccc2)cc1 222842850 JWHBQVIXBFCQAK-OAQYLSRUSA-N 479.020 5.057 0 40 JKAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223137614 VDZGWJBCLXAAGH-MHZLTWQESA-N 477.048 5.829 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc2c3c(cccc13)CC2 223480765 ZNBUZTHCFWSNIN-UHFFFAOYSA-N 476.985 5.426 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 223538173 HPAPHIPUXBPEJH-FNZWTVRRSA-N 481.011 5.576 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)NCCOc1cccc2ccccc12 223543421 LOVIRNLUAQZDMM-UHFFFAOYSA-N 450.332 5.330 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 223769967 BCRXOEHXOWDJHB-BJKOFHAPSA-N 494.542 6.077 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223806892 YXELTKMVNKZOCS-FQEVSTJZSA-N 451.394 5.096 0 40 JKAB CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223814407 KGPNTTVIJTUHEC-PGRDOPGGSA-N 459.428 5.104 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 223884936 CDUOFUPNQWRRBK-OAHLLOKOSA-N 471.425 5.309 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1Cl 224120231 XEXWZYAWDDPYNJ-AREMUKBSSA-N 481.017 5.231 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 224186874 CQOXRRCXYWQJML-AREMUKBSSA-N 464.650 5.538 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccc(Cl)c(C)c1 224206170 HHQDNKUBUYFEDZ-UHFFFAOYSA-N 484.301 7.161 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccc(C)c(C)c1 224296668 ITUJKHOEBMFTDR-UHFFFAOYSA-N 451.566 6.410 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224317022 WHWFKUSLVLNYHM-LJQANCHMSA-N 495.516 6.033 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 224349428 WVWUPITWOJWNMG-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224378830 MFTPUFJRYDKBFM-KYJUHHDHSA-N 488.660 7.326 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 224517242 IPRPYQBEMHKTLH-NRFANRHFSA-N 497.850 5.892 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224810919 HUQYRLCRJFWKIR-FQEVSTJZSA-N 471.041 5.708 0 40 JKAB C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 224865337 SSSFETXUOYNEPT-MRXNPFEDSA-N 494.491 5.171 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)c(C)c1 224946749 RKGFZWMXEPCLKC-UHFFFAOYSA-N 461.359 6.949 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224980011 DIPPGVNENXMVOI-FQEVSTJZSA-N 473.082 5.482 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)c1cccc(OCc2ccccc2Cl)c1 224989806 NOHDSDZSTNBDRJ-UHFFFAOYSA-N 468.003 6.315 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cc(Br)cs2)N1CCCNc1ccccc1 225034450 JPTMEOIOICXZMP-VQTJNVASSA-N 473.465 5.380 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 225148433 WJSLWQVBGBTGFC-VWLOTQADSA-N 471.041 5.592 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1NC(=O)C(C)C 225151126 CZKPGRCBIUNTIY-UHFFFAOYSA-N 454.573 5.703 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 225159810 MIDCBKNENMPKPK-IBGZPJMESA-N 452.982 5.206 0 40 JKAB COc1cccc([C@@H](CC(=O)O)NC(=S)Nc2cccnc2Sc2ccc(Cl)cc2)c1 225222841 LRTPPIHUESLXOX-LJQANCHMSA-N 474.007 5.397 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(CC)cc1 225301097 FOFDVFMOGNLWOT-QFIPXVFZSA-N 465.421 5.268 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 225615575 UIMUCYPPTNYDOP-WMZHIEFXSA-N 461.071 5.604 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)cc1 225691034 SGIAXAJOXPPALD-VSGBNLITSA-N 495.652 5.490 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)ccc2n1Cc1ccc(Cl)cc1 225785943 PJIMBRNJHZLNGU-UHFFFAOYSA-N 483.373 5.358 0 40 JKAB CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@H](O)CN2CCN(c3ccccc3F)CC2)cc1 226069888 STXCRGHWWQKWND-XMMPIXPASA-N 486.672 5.118 0 40 JKAB COc1ccc(S(=O)(=O)NC[C@@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)cc1C 226078504 IOFATHVLOIXNOR-IARZGTGTSA-N 469.691 6.116 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cccc(C)c2nc1O)C[C@H]1CCCO1 253500427 MWYLKDQALXQDIH-DNQXCXABSA-N 478.641 5.263 0 40 JKAB C[C@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCC(=O)O)CCc3cccc(Cl)c3)ccc2O1 257210219 BTRKNZMXLIMBTF-NDEPHWFRSA-N 477.988 5.436 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CC(=O)O)Cc3ccccc3Cl)ccc2O1 257217933 DBDURYHIEKVWRF-HHHXNRCGSA-N 498.406 5.586 0 40 JKAB O=C(O)c1cnc([C@H]2CCCCN2Cc2ccc(Cl)cc2)nc1CCc1ccc(F)cc1 257232174 GJSIFZGEEMFNSU-HSZRJFAPSA-N 453.945 5.480 0 40 JKAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2Cl)C1)N1CCCCC1 257285507 PHMKAOWRPMRKEH-AREMUKBSSA-N 454.998 5.044 0 40 JKAB Cc1cc(OCCCc2nc(CC(C)C)c(-c3ccccc3F)cc2C(=O)O)cc(C)c1Cl 257306137 STBSBWNNRJJMRJ-UHFFFAOYSA-N 469.984 7.066 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CSc4ccccc4)cc3)C2)cc1 260913126 ZWSFZMZIFJAWHI-QFIPXVFZSA-N 480.655 5.327 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(Cl)c1OCc1ccc(Br)cc1 408602892 BGTDOPXVNGUYSP-UHFFFAOYSA-N 490.781 6.391 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1OCC 408620294 LQKMSTHIMNVJBY-UHFFFAOYSA-N 484.390 6.990 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C(\Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O 408632411 FRKWGPNKAMVHAL-JCMHNJIXSA-N 479.989 6.675 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1 408676470 OHRQBPFIYRZCOT-UHFFFAOYSA-N 487.021 5.809 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c(C)c1 408680555 NJXCMFMKBSBOBA-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB O=C(COC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccccc2)n1)c1ccc(-c2ccccc2)cc1 408697703 LFRHKGNVNDNOSW-UHFFFAOYSA-N 477.495 5.780 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2cccc(Cl)c2)c1 408697835 KAFRPYFLJLUXKQ-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1 408700008 YHLWSBRKEPLYFN-UHFFFAOYSA-N 459.336 6.647 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)cc2-c2ccc3ccccc3c2)cc1 408723952 BADXDGOKLIEOOX-UHFFFAOYSA-N 482.381 7.016 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 408918232 HULKQMKAOGCEQA-YCIYHOANSA-N 478.773 5.552 0 40 JKAB O=C1OC(c2ccccc2Br)=N/C1=C\c1cccc(OC(=O)c2ccccc2F)c1 408948052 BTBOZUJZZZDMTD-MOSHPQCFSA-N 466.262 5.152 0 40 JKAB COc1ccc(Br)cc1[C@@H]1Nc2ccc(C(=O)O)cc2[C@H]2c3ccccc3C[C@@H]12 408994440 HPFCNJAZHCAFKD-PTUXOGIPSA-N 450.332 5.627 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409013839 NRZDEXVFVLSJKY-WSDLNYQXSA-N 498.913 5.689 0 40 JKAB Cc1ccc(COc2ccccc2/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1 409051374 CTOOZQLOACCCJO-JLPGSUDCSA-N 463.530 5.828 0 40 JKAB O=C(O)c1cccc(-n2cccc2/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)c1 409105548 KYTOAOKXIMVVEE-ODLFYWEKSA-N 456.882 5.205 0 40 JKAB Cc1cccc(NCc2cc(Br)c(OCc3cccc(Cl)c3)c(Br)c2)c1 409110981 HQPUKANODWYWQC-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)c2ccccc21 409111311 BPEGGTXHLQUTHU-XKZIYDEJSA-N 496.832 7.225 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1ccccc1F 409130363 HLGANIFYGPLBIM-KOEQRZSOSA-N 477.557 6.082 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(C(=O)O[C@H](C(=O)c3ccc(C)cc3)c3ccccc3)cc2)cc1 409179042 MPXVAWLSOVBQHS-NDEPHWFRSA-N 463.533 6.337 0 40 JKAB Clc1cccc(COc2ccc(CNc3ccc(Br)cc3)cc2Br)c1 409206396 JBYDJECWLSPCHT-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 409220154 YRLLFAXYGZNKBY-RQZCQDPDSA-N 453.438 5.201 0 40 JKAB CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c2ccccc21 409225920 SWXUIYWENVPJPG-SRZZPIQSSA-N 483.387 5.904 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4Cl)cc3)C2=O)CC1 409360635 QSLRDDPNPOGKGR-HYARGMPZSA-N 485.005 5.214 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367320 RNFWITBEKOGLGQ-UHFFFAOYSA-N 464.631 5.367 0 40 JKAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C1=O 409374571 UBKQSNRMUKFMBQ-LANLRWRYSA-N 452.576 5.464 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)CCCCc2nc3ccccc3[nH]2)Cc2ccccc21 643553194 AKUKRMWFWMTPNW-UHFFFAOYSA-N 460.622 5.622 0 40 JKAB CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C 1529051576 PYXFVCFISTUSOO-IVILZGNQSA-N 460.743 6.501 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2ccc(O)cc2)cc1OCc1ccccc1 667532 JNSLZMMWPGHEJX-UHFFFAOYSA-N 489.309 5.227 0 40 JKAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 797550 BBOHTBVJAJYHCN-UHFFFAOYSA-N 451.983 5.448 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(CNc2ccccc2Cl)n1-c1ccccc1 877757 MGZSLVFNOPAYOQ-UHFFFAOYSA-N 479.993 5.272 0 40 JKAB COc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)c3ccco3)c3ccccc3)C[C@@H]2C)cc1 985131 RVOSQGSTJXRWIC-FNZWTVRRSA-N 466.537 6.115 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2c(Br)cc(Br)cc2-c2ccccc2)cc1 1713693 ASIZBFMSUJDQBB-UHFFFAOYSA-N 481.209 5.988 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(O[C@H](C)C(=O)OCC(C)C)ccc3c2=O)c1 1770037 NUDCXNSLHUFPES-OAHLLOKOSA-N 464.436 5.879 0 40 JKAB biogenic CCCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCC1 1807674 UWWXPPLGAJETMQ-UHFFFAOYSA-N 484.669 6.588 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)c1 1953968 QEDUXLWJYBTOQI-UHFFFAOYSA-N 473.960 5.295 0 40 JKAB CC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 2061251 SVMNOHMSWNCDBX-UHFFFAOYSA-N 464.381 5.805 0 40 JKAB CCCCOC(=O)c1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2062955 GWKRQRDGSNBHMY-UHFFFAOYSA-N 461.128 6.058 0 40 JKAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cc(-c2ccccc2Cl)nc2ccccc12 2082483 NOUKFQYGHOHBPY-UHFFFAOYSA-N 459.933 7.070 0 40 JKAB CCCOC(=O)c1ccc(Oc2coc3cc(OCC(=O)c4ccc(OC)cc4)ccc3c2=O)cc1 2107408 CHVRQSNLLJYIAT-UHFFFAOYSA-N 488.492 5.422 0 40 JKAB biogenic COc1cccc(-c2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc3c2[nH]c2ccccc23)c1 2122310 LMJRLYCEXRZQQW-UHFFFAOYSA-N 490.607 5.786 0 40 JKAB biogenic CCCCCCOc1ccc(Oc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1 2127674 FDZAHBMSNBFMFW-UHFFFAOYSA-N 450.535 5.235 0 40 JKAB biogenic CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1OCc1ccccc1Cl 2268926 ABXZAVFXVKHBEL-HHHXNRCGSA-N 488.971 6.677 0 40 JKAB CCOc1ccc(NC(=O)c2c(N)n(-c3ccc(OC)c(Cl)c3)c3nc4ccccc4nc23)cc1 2330287 VRIGNTCJJUVXNZ-UHFFFAOYSA-N 487.947 5.469 0 40 JKAB COc1ccc(OC)c([C@H](Nc2ccccc2)[P@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)c1 2389650 OBFVSWWBVQUAKS-GUZYMRFCSA-N 496.588 6.547 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1 2452051 LCTRYYIMOFTIIB-UHFFFAOYSA-N 456.615 6.316 0 40 JKAB CCOc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCC(C)CC2)cc1 2546393 SEODBAJZOYYCIR-SANMLTNESA-N 462.659 6.837 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3ccc(F)cc3C)cc12 2685554 RHKHUOIQZJAIMS-UHFFFAOYSA-N 487.549 5.278 0 40 JKAB Cc1ccc(OC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(-n2nc3ccccc3n2)c1 2776348 JVAHFPSIEIOWHS-UHFFFAOYSA-N 456.505 6.163 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(Cl)c(Cl)c1 2798947 QAQQCXZHDGTGSQ-NSHDSACASA-N 472.319 6.589 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4Cl)cc3N2)cc1OC 3012154 LVFLAGQWYLUHLN-BEFAXECRSA-N 480.874 5.466 0 40 JKAB Cc1ccccc1Oc1cc(NC(=O)c2cccc(Cl)c2)cc(NC(=O)c2cccc(Cl)c2)c1 3144946 CCJRXWCNEDNLDZ-UHFFFAOYSA-N 491.374 7.599 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)C3(c4ccccc4F)CCCC3)ccc21 3215887 TYSVXAYJQIOTJS-UHFFFAOYSA-N 458.533 5.947 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)Nc1cccc(Br)c1 3283507 USTRKVVJAUPDDN-UHFFFAOYSA-N 491.842 6.207 0 40 JKAB CCCCOC(=O)c1c(NC(=O)c2ccco2)n(C2CCCCC2)c2nc3ccccc3nc12 3321958 SXWGLOBWCYRZIB-UHFFFAOYSA-N 460.534 5.892 0 40 JKAB COc1cc([C@@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)ccc1OCc1ccccc1 3666010 QSTHKQPUJYVJLW-QFIPXVFZSA-N 475.595 5.710 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)sc2c1 3667048 BPGDCWGBYFSAPS-UHFFFAOYSA-N 475.639 6.711 0 40 JKAB C[C@@H](CC[C@@H]1CCCO1)OC(=O)CCCCCCCCC(=O)O[C@@H](C)CC[C@H]1CCCO1 4897241 GQJKXNKROYIYTA-NEWJYFPISA-N 454.648 5.889 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)/C=C/c2ccc(Br)cc2)sc2c1CCCCC2 8396344 NMVRXSAXKPQILI-JLHYYAGUSA-N 462.409 5.997 0 40 JKAB COc1ccc(N2C(=S)N=C(NCCCOC(=O)Nc3cccc(Cl)c3)C23CCCC3)cc1 8399612 QYIAIFHFODWHRP-UHFFFAOYSA-N 487.025 5.393 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3Cl)S(=O)(=O)c3ccccc3)cc12 8439925 QIIPHSFYOLVVQE-UHFFFAOYSA-N 467.930 5.633 0 40 JKAB CCc1ccc2c(c1)[C@]1(Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN31)C(=O)N2 8717672 MRGPCFGLPBWICS-DHLKQENFSA-N 474.358 5.360 0 40 JKAB Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCN(Cc3ccccc3)CC2)cc1 8717716 CUIXXLBGUWFDQX-RUZDIDTESA-N 461.968 6.015 0 40 JKAB Cc1cccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)c1 8755431 ZMECTEDSIVFIHL-HSZRJFAPSA-N 453.586 6.033 0 40 JKAB O=C(Nc1c(C(=O)c2ccccc2)oc2ccccc12)c1cc(-c2cc(Cl)ccc2O)[nH]n1 8845667 RVSNEMSMWUKJCK-UHFFFAOYSA-N 457.873 5.665 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)ccc3o2)c1 8899903 XJWWLXLRCMJBLO-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3c(C)[nH]c4ccccc34)[C@H](c3ccc(F)cc3)C2)cc1 8922799 OWPBTSFHLNARSW-VWLOTQADSA-N 473.573 6.094 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 8928303 TVLOCWHSLXUVRO-OAQYLSRUSA-N 498.029 5.409 0 40 JKAB CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1 9064593 PDUADJYCJLSVIG-UHFFFAOYSA-N 473.554 5.264 0 40 JKAB COc1ccc2cc([C@H]3CC(c4ccc(Cl)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1 9122135 QIQUPIJNNLPCJE-HXUWFJFHSA-N 472.328 5.093 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 9216271 QIHDAKIWNLMIBU-XTEPFMGCSA-N 477.004 7.160 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9237068 KAOMBEITWDFZNA-VXKWHMMOSA-N 492.004 5.395 0 40 JKAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1ccc(Cl)cc1Cl 9277636 JDZNFMGZFVOZDE-UHFFFAOYSA-N 469.393 6.363 0 40 JKAB O=C(OCc1nc2ccccc2s1)c1ccc(C(=O)OCc2nc3ccccc3s2)s1 9368792 MJJQQICNRDJTFS-UHFFFAOYSA-N 466.565 5.682 0 40 JKAB COc1cccc2sc(Nc3sc4c(c3-c3nc5ccccc5s3)CC[C@H](C)C4)nc12 9381958 VCBVJRQLLLXARW-ZDUSSCGKSA-N 463.653 7.512 0 40 JKAB CC[C@H](C)n1c(SCc2cn3c(C)cc(C)nc3n2)nc2sc3c(c2c1=O)CCCC3 9403796 RBXMIGXUSHSGOM-AWEZNQCLSA-N 453.637 5.260 0 40 JKAB CCCCOc1c(Cl)cc(C(=O)N(Cc2sccc2C)[C@H]2CCS(=O)(=O)C2)cc1Cl 9431302 JXFLQDOZYHGXOD-INIZCTEOSA-N 490.474 5.372 0 40 JKAB Cc1ccc(C(=O)[C@H](C)Sc2nnc3n(-c4ccc(C)cc4)c(=O)c4ccccc4n23)cc1 9499152 PZUSRJNOBIPWHG-SFHVURJKSA-N 454.555 5.014 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc(F)cc4)nn3)s2)c1 9577994 ZLLQNZJQDVUXBE-UHFFFAOYSA-N 466.563 5.454 0 40 JKAB COc1ccc(OC)c(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2ccc(C)cc2)c1 9599374 BCWREZZWSFRGBL-UHFFFAOYSA-N 465.619 5.636 0 40 JKAB O=S(=O)(c1ccc(-c2[nH]nc(-c3nc4ccccc4[nH]3)c2-c2ccccc2)cc1)N1CCCC1 9612494 KJKJNYVOHLDWLR-UHFFFAOYSA-N 469.570 5.072 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)c1ccc(Br)cc1 9614792 MUQUPVPPCBFISC-UHFFFAOYSA-N 457.397 5.583 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1ccccc1 9669112 KRLQZLPWSASWFO-UHFFFAOYSA-N 481.852 5.614 0 40 JKAB O=C(NC1CC1)[C@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)c1ccccc1 9671289 VSTQEPFYYVPPPE-XMMPIXPASA-N 474.561 5.097 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2c(oc3ccccc32)c1=O 9751790 JEOOECMZWVYTJK-UHFFFAOYSA-N 490.354 5.185 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9782250 NMKIQQHVWGXLNC-UHFFFAOYSA-N 487.965 5.464 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccc(OCc4ccc(F)cc4)cc3)cc(C(F)(F)F)c12 9970919 MTKXZJOTDIVECR-UHFFFAOYSA-N 477.461 7.133 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2ccc(C)cc2C)cc1 10111843 TXCWVNCZBHZEJM-QHCPKHFHSA-N 492.685 5.982 0 40 JKAB C[C@@H]1Cc2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2N1S(=O)(=O)c1ccccc1 10326332 ZOIWXVKHNJLGTE-OAQYLSRUSA-N 482.605 5.346 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)cc2)S(C)(=O)=O)c1 10365027 UWUFLJPXNWBXLC-UHFFFAOYSA-N 477.413 5.198 0 40 JKAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 10368838 HLNJQQZQRUAESU-SFHVURJKSA-N 472.994 5.021 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccc(Cl)cc1 10381884 FGRLCKKUPSZSJT-UHFFFAOYSA-N 475.017 6.174 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)CCCS(=O)(=O)c4ccc(C)cc4)n3)oc12 10750797 QVZZCUHZUSOZAN-UHFFFAOYSA-N 484.599 5.456 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)N4CC[C@]5(O)CCCC[C@H]5C4)c(C)c3cc2c1-c1ccccc1 11867099 JOENYLCQGGWWGL-URAOTHONSA-N 485.580 5.519 0 40 JKAB biogenic CN(C)CCCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2ccc(F)cc2s1 12140922 BSNKIGHVDRDLII-UHFFFAOYSA-N 461.562 5.265 0 40 JKAB CCOC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccccc1Cl 12311319 LZVYYGKXLJBVMU-BJKOFHAPSA-N 485.809 6.181 0 40 JKAB CC(C)c1ccc2c(c1)[C@@]1(C)CCC[C@@](C)(CNC(=O)C(c3ccccc3)c3ccccc3)[C@@H]1CC2 12401749 GKJUQYVEHIVDGA-CHHQVBBHSA-N 479.708 7.769 0 40 JKAB O=C(CSc1ncnc2c(-c3ccc(F)cc3)nsc12)Nc1cccc(C(F)(F)F)c1 12474470 LBKHQEBDIKPKRB-UHFFFAOYSA-N 464.469 5.642 0 40 JKAB CCCc1nc(CSc2nnc(COc3ccc(OC)cc3)n2-c2ccccc2F)cs1 12522372 HKWPVFVXKZUTMU-UHFFFAOYSA-N 470.595 5.695 0 40 JKAB COc1ccc(NC(=O)[C@H](Sc2nc(C)c(C)n2C[C@@H]2CCCO2)c2ccccc2)cc1Cl 12535289 LAEBSPXFFJUQGV-NZQKXSOJSA-N 486.037 5.813 0 40 JKAB Clc1ccccc1-c1nnc(CSc2nnc(Nc3cccc(Br)c3)s2)o1 12539712 SPVRHVLTHUKWKJ-UHFFFAOYSA-N 480.800 6.040 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCc3ccccc32)cc1 12564712 ZUFJYFUEHIKPHJ-GDLZYMKVSA-N 461.565 5.589 0 40 JKAB CCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2c3c(sc2n1)C[C@H](C(C)(C)C)CC3 12638469 BJSZGSSATZZMSO-LJQANCHMSA-N 462.663 5.367 0 40 JKAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 12658791 NJZRHVRGYWMWHE-XICVLRSMSA-N 466.629 6.148 0 40 JKAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)C1(Cc2nc3ccccc3s2)CCCC1 12684740 YBMPSSOTRDLYKF-UHFFFAOYSA-N 479.627 5.091 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2ccc3c(c2)OCCO3)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1 12714812 DTDLHMXNLYAHIH-AREMUKBSSA-N 490.575 5.517 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 12750210 FSEJFAIMVYDZFQ-ZDUSSCGKSA-N 466.567 5.057 0 40 JKAB Cc1ccc(F)cc1NC(=O)Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 12772893 ZNGQYIMMHSCSFY-UHFFFAOYSA-N 467.349 5.423 0 40 JKAB COc1ccc(CN(C(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)c2ccc(F)cc2)cc1 13086546 BENYZDAWPKCTIA-UHFFFAOYSA-N 498.583 6.098 0 40 JKAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CSc3nnc(C4CC4)n3C3CC3)nc12 13128259 BLTSYXDLJJXCGC-UHFFFAOYSA-N 475.643 5.734 0 40 JKAB C[C@H](OC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)Nc1cccc(C(F)(F)F)c1 13134018 MNUCKTPXXSKWKB-INIZCTEOSA-N 486.515 6.269 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(C)n1Cc1ccccc1)c1ccccc1 13163859 XVTDVQFJTUBOIL-DEOSSOPVSA-N 458.587 5.424 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](CC)c3nnnn3C3CCCCC3)cc2c1 13495679 NBZIICWRHVYYOW-RUZDIDTESA-N 490.608 5.165 0 40 JKAB CCCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1cccs1 13505925 YMBUVZYZKIALMK-HSZRJFAPSA-N 456.633 5.047 0 40 JKAB CCOc1ccc(C(=O)CSc2nnc(-c3ccccc3OC)c(-c3ccccc3OC)n2)cc1 13567002 OLXQJRXJYZMEEV-UHFFFAOYSA-N 487.581 5.597 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)N4CCCCCC4)cc3c2)S(C)(=O)=O)cc1 13584256 IDYIVWNSJWYXLH-UHFFFAOYSA-N 456.633 5.192 0 40 JKAB CCOc1ccc(/C=C(/NC(=O)c2ccc(OC)cc2)C(=O)Nc2ccc(C)cc2)cc1OCC 13687643 RHSLNUWYUIGLBJ-JJIBRWJFSA-N 474.557 5.211 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 13946237 CDZJHRSDZIPIPL-VIFPVBQESA-N 485.692 5.319 0 40 JKAB O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NC1CCCCCC1 14153289 XPUMMDYBFCIOSU-UHFFFAOYSA-N 478.614 5.513 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc2Cl)c1 14153812 SVVWJTUTMJGSPR-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CN(C(=O)COc1ccc(Br)cc1)[C@H](c1cccs1)c1c[nH]c2ccccc12 15835536 ATOAMUOXTQPXAH-QFIPXVFZSA-N 455.377 5.619 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(O)c(I)c2)N3)C1 15945785 LMQKLEBWAWGSFI-KPZWWZAWSA-N 496.414 6.028 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccc(Cl)cc4)c(OC)c2)N3)C1 15947269 RGOMBJLZJCHYCX-QFIPXVFZSA-N 498.004 5.436 0 40 JKAB Cc1ccc(CSc2nnc([C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)o2)cc1 16039418 HSPZRWYGTBHNDH-OAQYLSRUSA-N 464.591 5.960 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cccc(Cl)c4C)o3)cc2)CC1 16636936 KSXQYMXJBXYNAI-FYWRMAATSA-N 492.019 6.009 0 40 JKAB Cc1ccc(NC(=O)Cn2nc(CNc3c(C)cccc3C)n(-c3ccccc3)c2=S)cc1 16769415 SVVSBWFTQPYUIV-UHFFFAOYSA-N 457.603 5.579 0 40 JKAB O=c1nc2n(c3sc4c(c13)CCCC4)[C@@H](c1ccccc1)[C@H](Sc1ccccc1)CS2 16779162 YFWOPFLPBSMLDU-IRLDBZIGSA-N 462.665 6.193 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2cccc(C)c2)cc1 16788947 JZEVACRBMXKMLH-UHFFFAOYSA-N 482.531 6.301 0 40 JKAB O=C(/C=C\c1ccccc1)N[C@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl 16790909 ZNDKNEXFQBWQKO-KTZABMDBSA-N 478.832 5.652 0 40 JKAB O[C@]1(C(F)(F)F)[C@@H]2CCCCCC2=NN1c1nc(-c2ccc(Br)cc2)cs1 16957669 JUNXAMYJJQYKDH-DYVFJYSZSA-N 460.319 5.580 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)C(c4ccccc4)c4ccccc4)cc3n2)cc1 19683021 IJJQCBYWZFECTP-UHFFFAOYSA-N 474.608 6.842 0 40 JKAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1)c1ccc(Cl)cc1 20023765 XVYDWMSVBADAIF-OALUTQOASA-N 471.022 5.190 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)c2cccc(C)c2)cc1 20105577 NSHPRYIUQKTWOX-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)N(Cc1ccccc1)Cc1ccccc1 20493716 ZXXQHPBLSYPMOS-UHFFFAOYSA-N 491.012 5.983 0 40 JKAB N[C@H](CC(=O)O)[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc2ccccc12 21301816 PTGDPMFUHMBYGC-IXCJQBJRSA-N 451.522 5.081 0 40 JKAB CC(=O)Nc1ccc(Sc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1 22186791 BBVIXZOEKHVKET-UHFFFAOYSA-N 482.656 5.362 0 40 JKAB Cc1cc(C)cc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)c1 22537720 SZLFEPJGSKUEAF-UHFFFAOYSA-N 455.739 6.780 0 40 JKAB CSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(Cl)cc3)n2)cc1 23126901 JDWHHIWFHMZCQS-UHFFFAOYSA-N 478.020 5.666 0 40 JKAB Cc1cccc(NC(=S)N[C@@H](C)[C@H](c2cccs2)N2CCN(c3ccccc3)CC2)c1C 23182378 XCYJSGVPIHWUHR-SQJMNOBHSA-N 464.704 5.603 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2cc(C)ccc2C)CC1=O 27792601 LDIACKWQENVZPR-NRFANRHFSA-N 455.558 5.261 0 40 JKAB C[N+]1=C(/C=C/C=C/C2=C3C=C(c4ccccc4)OC(c4ccccc4)=C3CC2)C(C)(C)c2ccccc21 27988492 ZHLMOMGFLQVPKP-YHZNWYNJSA-N 482.647 8.378 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1Oc1ccccc1 28208595 YKWDFJUWPLLVRD-UHFFFAOYSA-N 464.587 5.225 0 40 JKAB CC(=O)Nc1cccc([C@H](C)NC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 30272385 YDXFQWKDNMIGLY-IBGZPJMESA-N 453.542 5.777 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@H](CC(C)C)c3ccccc3)ccc2C)cc1 30864240 BRMSZMKQYCRJEB-RUZDIDTESA-N 450.604 5.621 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1 32114757 IIEUUEUHRKBBQA-UHFFFAOYSA-N 459.527 5.129 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)cc1OC 32115560 FDHIZCCIIFSTTC-XNTDXEJSSA-N 453.608 5.474 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3o2)cc1Br 32116346 AJVFLFTUZOFHSM-UHFFFAOYSA-N 457.711 6.172 0 40 JKAB COc1cc(-c2noc(CSc3ccc(-c4ccc(CC(C)C)cc4)nn3)n2)cc(OC)c1OC 32951344 XAQVPVCTGAOQIL-UHFFFAOYSA-N 492.601 5.710 0 40 JKAB COc1ccccc1-n1c(SCc2nc(-c3ccc(C)cc3)oc2C)nc2ccccc2c1=O 32984715 GOPUKXBYVFTQCE-UHFFFAOYSA-N 469.566 5.958 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccccc4)sc3c2)c(Cl)c1 33018890 GETUUCMGKRCKDH-UHFFFAOYSA-N 497.045 6.311 0 40 JKAB CCCCOc1ccc(-c2cc3c(N4CCN(c5cc(Cl)ccc5C)CC4)nccn3n2)cc1 33048708 QUVSBKJPDWGZPN-UHFFFAOYSA-N 476.024 5.864 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCCOc2ccccc2C)c(OCC)c1 33445453 SWRJLACEBUEVFZ-VWLOTQADSA-N 494.613 5.619 0 40 JKAB CCOc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCC(C)CC5)cc4c3C)n2)cc1 38487781 XCSGIXOZBFFACN-UHFFFAOYSA-N 481.574 5.278 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)c1 57488871 SYJZCBDLMGCUGT-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3c(C)cccc3C)sc2c1 59472562 SVTHWBQHENESAH-UHFFFAOYSA-N 461.612 6.205 0 40 JKAB Cc1csc([C@@](O)(CC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)C(F)(F)F)n1 60061317 GACMMSNVWXTVFQ-IBGZPJMESA-N 456.873 5.676 0 40 JKAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2ccco2)c1)c1ccc(Br)cc1 67206604 LZRPWNQUZPAPQE-UHFFFAOYSA-N 496.386 5.133 0 40 JKAB O=c1c2ccccc2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccc(Cl)cc1 67259594 MSGLWIOUAAGVIS-UHFFFAOYSA-N 460.908 6.409 0 40 JKAB COc1ccc2oc(/C=C/C(=O)Nc3ncc(Cc4cc(C(F)(F)F)ccc4Cl)s3)cc2c1 67339534 BARSRGPNYHKZLW-QPJJXVBHSA-N 492.906 6.813 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1nc2ccccc2s1 67689553 GDXFBKCUOOSURL-UHFFFAOYSA-N 478.624 5.041 0 40 JKAB Nc1c(Br)cc2nc(Cc3ccc(Br)cc3)oc2c1Br 70461414 RUCOOQGZAWWYDT-UHFFFAOYSA-N 460.951 5.288 0 40 JKAB ClC1=CC2[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C1[C@H]1C3c4ccccc4C(c4ccccc43)[C@H]21 71782671 KAXAVPHOMPMETI-FBAUBCGASA-N 495.065 8.416 0 40 JKAB Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)COc4ccc(Cl)cc4C)c(C)c3s2)n1 72228840 CJKXUNWLXFPBSC-UHFFFAOYSA-N 454.983 5.695 0 40 JKAB COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@@H](C1=Cc3ccccc3OC1)CC(=O)O2 96114561 IGZQPYQSGULSTR-LJQANCHMSA-N 452.462 5.337 0 40 JKAB biogenic CC1(C)[C@H](CC(=O)N[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C[C@@H]1C(=O)N[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 101462847 JXULHEGZLRKCOQ-QNEXYZKTSA-N 456.715 5.701 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(OCc4ccccc4Cl)cc3)C2=O)cc1 106782910 GXMSJIHOKAZNNI-JLPGSUDCSA-N 479.985 6.343 0 40 JKAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1 139019969 JMNGGFMGZAHTOB-HTUUBCJYSA-N 484.390 5.038 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1cccc2ccccc12 214053211 FXNZUFQFHVDKKW-WPWMEQJKSA-N 481.573 6.664 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1C 216465078 BWXSTJKCVGYRDO-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 222481499 SVBKSTYPMBLRBR-IADCTJSHSA-N 486.656 5.939 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 222800597 ZERNDSJARKREJY-FQEVSTJZSA-N 490.258 6.175 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223283897 OMVCHSZZLQOZKL-SANMLTNESA-N 479.020 5.057 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 223396471 UVWLSIHESRPLSH-RUZDIDTESA-N 479.020 5.112 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 223484122 QEQHJBCKVMOIDW-HFZDXXHNSA-N 479.020 5.274 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccncc1 223510771 YUWNNNDPAJJQLI-KAYWLYCHSA-N 461.594 5.593 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(CC)cc1Br 223594904 RDRCDCZCHRPQIW-JOCHJYFZSA-N 489.454 5.114 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)cc1 223629491 GGEPKBOTJFXQCG-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 223651947 VWUNAIWAEBFGOD-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB COc1ccccc1N(CC(=O)Nc1ccc2c3c(cccc13)CC2)S(=O)(=O)c1ccc(C)cc1 223802675 XKNJPASXOFFEHO-UHFFFAOYSA-N 486.593 5.089 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)OC)o2)cc1 223842366 DWBOSXVZBCHSOD-CLJLJLNGSA-N 499.592 5.704 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc3c4c(cccc24)CC3)ccc1Cl 223957876 WHNYZIMZEQWQRY-UHFFFAOYSA-N 476.985 5.953 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 223969772 AASPGQPLNHTGGH-IBGZPJMESA-N 473.455 5.449 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 223978664 SCYAPXRPYCGXTG-XMMPIXPASA-N 456.652 5.042 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)ccc1NC(=O)C(C)C 224086943 PXJMSBRKUBBBDP-RPWUZVMVSA-N 475.662 5.718 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccc(C(C)(C)C)cc1 224182923 XWQAFSHFOPDKST-UHFFFAOYSA-N 495.619 7.403 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c(Br)c1 224183834 NNISIYWOJVENPP-ZEQRLZLVSA-N 490.426 6.590 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)c1 224292190 QHUVZUGFFDFZFW-GOTSBHOMSA-N 459.644 5.740 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1COc1ccccc1C 224372779 STESZRSHGACJEI-UHFFFAOYSA-N 487.337 5.830 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1COc1ccccc1C 224379135 DONQTPQBHZVHJY-UHFFFAOYSA-N 479.529 5.029 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 224435135 AOHBROUGAGBDND-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1cccc(Cl)c1 224486542 WZALVAYILLUHKC-UHFFFAOYSA-N 469.965 5.307 0 40 JKAB CCCC[C@@H](CC)CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 224498418 QDVKUEDTIKDOHV-NLFFAJNJSA-N 486.678 5.273 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224679812 OUGHZVZOHOYUFI-QFIPXVFZSA-N 452.664 5.652 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1C 224780639 FTKWUTFVFMHILU-GDLZYMKVSA-N 468.641 5.545 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224836959 UALKYQOKJUINJL-IZLXSDGUSA-N 498.652 5.743 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c1 225022560 UNFWAXXQPVAJOM-FCHUYYIVSA-N 456.537 5.806 0 40 JKAB CCn1c(=O)sc2cc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cc(C)cc(C)c4)c3)ccc21 225091307 YGUGXIDCKOWRPR-UHFFFAOYSA-N 495.626 5.061 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 225180840 MENBQVOGOZBHIQ-XMMPIXPASA-N 491.459 5.937 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225210369 JXAIJFICCFVWRM-XMMPIXPASA-N 489.031 5.731 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 225268844 IMSJPOQBLLVDQW-UHFFFAOYSA-N 474.347 7.581 0 40 JKAB COC(=O)c1cc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)ccc1Cl 225341925 WGTPDEARQMBXEV-UHFFFAOYSA-N 463.839 5.653 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 225345781 AEOSZCGQGCXXEC-UONOGXRCSA-N 473.803 5.660 0 40 JKAB CCCCCn1c(SCc2nc(-c3ccc(OCC)cc3)no2)nc2ccccc2c1=O 225530727 LFBXXKIDRDUWSL-UHFFFAOYSA-N 450.564 5.328 0 40 JKAB CC1(C)C[C@H](NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c2ccccc2O1 225578298 PWFGNGKVQWXYGI-DEOSSOPVSA-N 472.654 6.804 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 225587601 MNGQVVGCIGUGEJ-WMZHIEFXSA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 225614490 MXWXXJUYRRPFOQ-MGPUTAFESA-N 485.839 5.748 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 225669184 BWTWWHMHSOQKIW-HTAPYJJXSA-N 481.489 5.949 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 225731922 WCUATTGHMZLQGP-UHFFFAOYSA-N 483.339 5.506 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225759874 SRAZPBJEPBEPDS-MHZLTWQESA-N 493.047 5.440 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(SCC(C)C)s2)cc1S(=O)(=O)Nc1cccc(C)c1C 225767306 URQOLWLRNBQJRG-UHFFFAOYSA-N 490.676 5.265 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCc4ccccc4C3)n2)cc1 225944425 FPVGYAXBZVQFMB-UHFFFAOYSA-N 481.625 5.627 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3sncc3c2)Cc2cccc(Cl)c2)cc1 226029452 GOONIWYWSZYPTR-UHFFFAOYSA-N 486.018 5.088 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)C[C@H]1c1ccc(CC)cc1 226782285 JDWXMKHGOLUECT-VWLOTQADSA-N 483.999 6.499 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 227530564 DYHBUOPBVJGQJU-JCFZRPNBSA-N 450.626 7.667 0 40 JKAB CCC(CC)C(=O)N1Cc2ccccc2OC2(CCC(N(C)CC3CCCCCCC3)CC2)C1 257212735 CESAQDHFUCXTSO-UHFFFAOYSA-N 468.726 6.818 0 40 JKAB CCc1nccn1-c1ccc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)cn1 257238471 HLCQUZQYGVDZTC-HXUWFJFHSA-N 475.980 5.082 0 40 JKAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@@H](Cc2ccc3cnccc3c2)C1 257286256 PKXNDNNCNWMRDB-QHCPKHFHSA-N 470.544 5.284 0 40 JKAB O=C(c1ccccc1CN1CCCC1)N1CCC2(CC1)CO[C@H](Cc1ccccc1Cl)C2 257310932 UHFYYHXDVVUUFG-HSZRJFAPSA-N 453.026 5.190 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccc(-c4ccc(Br)cc4)o3)N21 260783948 UOOMEVDPHUOZLF-HBGVWJBISA-N 454.393 6.084 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1NC(=O)c1ccccc1 408556617 ITWLXJIDJYYMAY-UHFFFAOYSA-N 465.358 5.445 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)c(C)c1 408559059 KZKNQYYWSRZNPQ-INIZCTEOSA-N 488.959 5.323 0 40 JKAB COc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCc1ccccc1Cl 408559287 UZUCNOZYBFPSTA-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)nc(SCc3nc(O)c4c5c(sc4n3)CCCC5)n2)cc1 408581134 GLOAZCIIWCFHBE-UHFFFAOYSA-N 488.560 6.352 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NC(c3ccccc3)c3ccccc3)cc2)c1 408584342 OJTLPFPXHYHXIW-UHFFFAOYSA-N 486.593 5.080 0 40 JKAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408586192 AQFKIKYEQRSRHL-UHFFFAOYSA-N 458.967 5.029 0 40 JKAB CC(C)COc1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br 408600715 FLNYFSPMUHXWKE-VXLYETTFSA-N 464.356 5.860 0 40 JKAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408629445 BJUFZFXMAMCTMM-HNNXBMFYSA-N 491.396 5.018 0 40 JKAB O=C(Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 408750759 RIVJPXYKVKTJKI-WDIJOQRFSA-N 486.618 6.203 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S1 408818341 VEPOHUMKPRIFHT-UHFFFAOYSA-N 451.955 5.691 0 40 JKAB Cc1c(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1 408820646 XRSVEYKXUPAFFY-IWIPYMOSSA-N 458.970 6.892 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)ccc1OCC(C)C 409051655 MGUGNHMZYYTSSS-HMAPJEAMSA-N 459.539 5.375 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)Cc2cccc(Cl)c2)cc1 409062585 XCVYKZAJPBNGRQ-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1[C@@H](C)NC(=O)c1ccccc1 409134874 ONCJAFFHAFDXCW-HXUWFJFHSA-N 497.709 5.375 0 40 JKAB COC(=O)c1c(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)sc2c1CCCC2 409141637 WEEODRARYXIYFR-XDJHFCHBSA-N 451.975 6.246 0 40 JKAB Fc1cccc(COc2c(Br)cc(CNc3ccccc3Cl)cc2Br)c1 409177641 BIZSHVJYVAEPGH-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409177725 GQOTXOXVRDEBGD-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 409358055 JZOBTKOOQJOBBL-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1S(=O)(=O)Nc1ccccc1 409411104 CDEHNUUGJYCPMR-UHFFFAOYSA-N 491.613 5.111 0 40 JKAB Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 409411918 NMSWCFHHFALKPJ-UHFFFAOYSA-N 489.062 5.588 0 40 JKAB O=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Cl)cc2)nc1CCc1cccc(Br)c1 585266083 HHGPFCQDRHYMEK-OAQYLSRUSA-N 486.797 5.717 0 40 JKAB Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cccc1-c1ccc(OC(F)(F)F)cc1 643551930 RWYCMDMAXDWCJO-UHFFFAOYSA-N 481.474 5.611 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc4ccccc4n3)CC2)C1 643570808 SFFZLGWPJRZLQH-UHFFFAOYSA-N 457.618 5.194 0 40 JKAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCc1ccc(Cl)cc1)CCOCCO2 643572219 BOAASWXCDMPGGG-UHFFFAOYSA-N 464.005 5.610 0 40 JKAB COc1ccccc1CNC(=O)c1ccc2c(c1)CN(CC(C)C)CCCCCCCN2C(C)=O 643573575 RGYVODVXZVFIKI-UHFFFAOYSA-N 479.665 5.400 0 40 JKAB O=C(Cc1ccccc1F)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643581904 BUEVDBHXCLGYIK-MHZLTWQESA-N 480.583 6.013 0 40 JKAB CCN1CCCCCCN(C(=O)c2cccc3cc[nH]c23)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582053 JSEVWVGAUOCTBL-VPUSJEBWSA-N 487.644 6.036 0 40 JKAB CCOC(=O)C1=C(C)n2c(nc3ccccc32)N[C@H]1c1ccc(-c2ccc(Br)cc2)o1 643433 AHSZRVRRHUGNHJ-QFIPXVFZSA-N 478.346 6.020 0 40 JKAB CC(C)[C@@H]1Cc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)nc(N)c23)CO1 658180 JGQGCONMAYIYTJ-HNNXBMFYSA-N 478.437 5.108 0 40 JKAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1)OCc1ccccc1 829466 QYYNAVYZHDNGLI-JOCHJYFZSA-N 457.555 5.286 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2cc(C)cc(C)c2)c1C 871475 BPEPYZSKIZQJEV-UHFFFAOYSA-N 470.978 5.547 0 40 JKAB O=C(NC[C@H]1CCCO1)[C@@H](c1cccs1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)C1CCCC1 885868 HBRNDEAZLXQRJO-PXDATVDWSA-N 477.630 5.165 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@H](C)CC5)c(C)c1 929569 GKHRLEKKABJBHY-GFCCVEGCSA-N 451.621 5.120 0 40 JKAB Cc1cccc(NCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2-c2ccccc2)c1 976852 MPSJZKNYCFFJGS-UHFFFAOYSA-N 497.546 5.937 0 40 JKAB Cc1c(NC(=O)c2ccc(OCc3c(F)cccc3Cl)cc2)c(=O)n(-c2ccccc2)n1C 1070559 QXVWIGKQAGEHPC-UHFFFAOYSA-N 465.912 5.108 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccco2)N(C(=O)Cc2cccs2)c2ccc(C)c(F)c2)cc1 1353964 VTYNOXGXYLSMRG-SANMLTNESA-N 492.572 5.431 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374173 LIYKUGCHTUQBMM-MHZLTWQESA-N 496.590 5.164 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCCc2ccccc21 1418646 WYZLDXXKZDNSEN-CJNGLKHVSA-N 466.916 5.851 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCC(=O)OCCC(C)C)ccc2c1=O 1770212 OJMKBSCVPWNEIS-UHFFFAOYSA-N 464.436 5.456 0 40 JKAB CCOc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)cc1 1916207 ZNXBTLBIQYYEDS-UHFFFAOYSA-N 487.552 6.299 0 40 JKAB COc1c2c(cc3c1[C@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)N(C)CC3)OCO2 2087357 KIIPWXWTCHRTLY-DKLXNKCPSA-N 479.661 5.980 0 40 JKAB biogenic CCCc1cc(=O)oc2cc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(Cl)cc12 2092901 GLLPAGLDWMCGND-KRWDZBQOSA-N 451.947 5.244 0 40 JKAB biogenic CCCc1c(C)c2ccc(OC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cc2oc1=O 2124173 HQGDOLBKDPBGTK-AREMUKBSSA-N 499.563 5.497 0 40 JKAB biogenic CCc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nc3sc(C)c(C)c3c2=O)cc1 2143216 HGTFIWGYZRECKC-HOTGVXAUSA-N 469.676 5.508 0 40 JKAB Cc1cc(C)c2oc(C(=O)Nc3c(C(=O)c4ccc(Cl)cc4)oc4ccccc34)cc(=O)c2c1 2205934 WKILKIYIAPVUNC-UHFFFAOYSA-N 471.896 6.293 0 40 JKAB COc1ccc2c(c1)N(C(=O)c1ccc(Br)cc1)C(C)(C)c1ssc(=S)c1-2 2207889 BTJUZGIGXSDHME-UHFFFAOYSA-N 478.458 6.873 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 2256598 IEKVKCRIOBJQTI-RPWUZVMVSA-N 460.896 5.292 0 40 JKAB Clc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(Br)cc1)N1NC=NC1=N2 2256903 SKOUDPROGOLVIT-DHIUTWEWSA-N 491.776 5.907 0 40 JKAB COc1cc(/C=C/C(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)cc(OC)c1OC 2331706 SAOMTSSQBNNNAS-LQANCAKYSA-N 471.597 6.247 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1 2334147 WFBYCKUSFRMODH-UHFFFAOYSA-N 497.451 7.095 0 40 JKAB O=C(Nc1ccccc1)Nc1nnc(COc2ccc(Br)cc2Br)s1 2336264 ZDLSFPARTBXDDQ-UHFFFAOYSA-N 484.173 5.286 0 40 JKAB Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 2562106 NXVHKILTUOFOBK-UHFFFAOYSA-N 473.838 6.762 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)NCCc1ccc(Cl)cc1 2625430 LPZQZYHHHOWWGZ-UHFFFAOYSA-N 480.996 5.237 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(C(C)(C)C)cc1 2655429 WCTKUWYYMRLZMU-UHFFFAOYSA-N 499.640 5.370 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)Cc1ccc(C(F)(F)F)cc1 2664312 XRCUSSBHICZYOG-UHFFFAOYSA-N 460.883 5.660 0 40 JKAB Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)C[C@@H]2C)c1 2714001 PHSVFBPADRTADH-QFIPXVFZSA-N 477.587 6.250 0 40 JKAB COC(=O)c1ccc(CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)o1 2720713 PXJOIDBETWPAHN-UHFFFAOYSA-N 459.527 5.156 0 40 JKAB O=C(Nc1nc(-c2cc(Cl)ccc2Cl)cs1)c1ccc(C(=O)c2ccccc2)cc1 3165748 YVNAOYMIXADYGV-UHFFFAOYSA-N 453.350 6.600 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccncc1 3221488 UKTLHDDSCRJEIL-UHFFFAOYSA-N 499.821 6.029 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(SC(F)F)cc2)c1C 3240809 SNVSLOAXDHKHLZ-UHFFFAOYSA-N 497.596 5.992 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(I)cc2)c2ccc(C)cc2)cc1 3294214 XMPJFZSBISIBID-QFIPXVFZSA-N 470.306 5.689 0 40 JKAB Cc1nc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c2cc(-c3ccccc3)sc2n1 3303257 ILMDFBQCKOFVNG-UHFFFAOYSA-N 494.951 6.465 0 40 JKAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1c2c(nc3ccccc13)CCC2 3313266 PKOYFSJJINAGTI-UHFFFAOYSA-N 452.535 5.710 0 40 JKAB CCc1c(C)sc2nc(SC[C@@H]3COc4ccccc4O3)n(-c3ccc(O)cc3C)c(=O)c12 3326300 KMLDKCCYOJRXGP-KRWDZBQOSA-N 480.611 5.264 0 40 JKAB Cc1ccc(Nc2nc(CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)cs2)cc1 3380443 GNIQCZCRHXTJOR-NRFANRHFSA-N 481.622 6.064 0 40 JKAB CC(=O)c1ccccc1OCCSc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(C)c1 3435508 MSLIYJNUVHATJT-UHFFFAOYSA-N 464.974 5.721 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)Nc4ccccc4Cc4ccccc4)CC3)c2c1C 3437929 KKROEXUNYFLKME-UHFFFAOYSA-N 456.615 5.754 0 40 JKAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccccc5Cl)o4)c(=O)n3n2)cc1 3651143 PZTXNEQTXVVWBX-KQWNVCNZSA-N 492.000 5.848 0 40 JKAB CCCCCOc1ccc(C(=O)Nc2c(C(=O)c3ccc(OC)cc3)oc3ccccc23)cc1 3655445 JVENAERTRDTKEK-UHFFFAOYSA-N 457.526 6.494 0 40 JKAB Cc1oc(-c2cccs2)nc1CCOc1ccc(C[C@@H]2SC(=O)NC2=O)c2sccc12 3982110 MZRQLASUMBMPRS-SFHVURJKSA-N 470.597 5.442 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2-c2ccccc2)cc1 6245183 MPSQVFJIYHQZMK-UHFFFAOYSA-N 480.593 6.039 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1Cl 6280555 VWXQWFRFWJEUBK-UHFFFAOYSA-N 483.424 6.470 0 40 JKAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 8683952 WIYMEZOAEKRJOL-SFHVURJKSA-N 474.586 5.045 0 40 JKAB aggregator COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(C)=O 8725798 ALZUSDIVBJTYMB-LJQANCHMSA-N 459.571 5.592 0 40 JKAB COc1cccc(C(=O)c2oc3cc(NC(=O)c4ccc(Br)cc4)ccc3c2C)c1 8769083 XVVZQPREUGUXKP-UHFFFAOYSA-N 464.315 5.996 0 40 JKAB biogenic Cc1ccc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)ccc3o2)cc1Cl 8832139 SJHAKLNLXDZYGU-UHFFFAOYSA-N 455.341 6.906 0 40 JKAB Cc1ccc2nc(-c3ccc(-c4ccccc4)cc3)cc(C(=O)OCC(=O)c3ccccc3)c2c1 8843231 OXEYBWWHOCTQQQ-UHFFFAOYSA-N 457.529 6.917 0 40 JKAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1oc2ccccc2c(=O)c1-c1ccc(F)cc1 8844404 WVMHLUTUMQBLLW-UHFFFAOYSA-N 491.950 5.013 0 40 JKAB COc1cnc(SCc2ccc(Cl)cc2Cl)nc1Oc1ccc(Cl)c(Cl)c1 8857031 RKRJMVTUXJBBBG-UHFFFAOYSA-N 462.185 7.183 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)N(Cc1ccc(Cl)cc1Cl)C[C@@H]1CCCO1 8869908 CICCKYYUGCATLB-INIZCTEOSA-N 463.188 5.887 0 40 JKAB CCOc1ccc(NC(=O)c2ccccc2N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8918333 IRRBXKRZOGCFHU-LJAQVGFWSA-N 494.551 5.059 0 40 JKAB biogenic O=C(CCc1ccccc1)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 8952010 YZCRQKJZAPZKRI-UHFFFAOYSA-N 462.505 5.851 0 40 JKAB Cc1ccc(-c2nc3c(c(SCc4cccc(Cl)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116445 AHLYRHHZUVMEEQ-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB Cc1ccc2c(c1)C1=C([C@H](c3ccc(Cl)c(Cl)c3)O2)[C@H](c2cccnc2)N2NC=NC2=N1 9130774 UGHLUHMSMZINFN-GOTSBHOMSA-N 462.340 5.501 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccccc3)n3nc(NC(=O)/C=C/c4ccccc4OC)nc3N2)cc1 9192138 VRZMYFWIOHBALN-GWXORZSJSA-N 481.556 5.094 0 40 JKAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 9192479 PXSBOFFPANTTHJ-ZLNRFVROSA-N 467.352 5.607 0 40 JKAB CCCCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc1 9215894 ZKUFTSCAMYBVJH-UTKZUKDTSA-N 459.612 5.063 0 40 JKAB Cc1csc(SCc2c(C(=O)NC[C@@H](c3ccco3)N3CCCC3)oc3ccccc23)n1 9217447 HBGAHUGHEJZEIX-IBGZPJMESA-N 467.616 5.650 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(Br)cc2)c1 9281846 VOZXUCNRPKOFDN-JOCHJYFZSA-N 475.342 5.626 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccccc4)nc13)O2 9303646 KRDFWRSHOXNIJA-HSZRJFAPSA-N 456.509 5.571 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccccc1F 9306069 DSJBRXHQRITHNA-UHFFFAOYSA-N 450.539 5.209 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 9308331 YPKGFTBQTOQQBW-NRFANRHFSA-N 498.696 7.476 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3cccc(C)c3)n2)cc1Br 9359069 QFAHEYWLFIWYMW-UHFFFAOYSA-N 462.394 5.016 0 40 JKAB CCC(C)(C)c1ccc(OC(=O)CCN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 9371816 SBFMLLGWYVPWNA-HCXPYDJZSA-N 493.603 5.562 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3cn(C)c4ccccc34)[C@@H](c3ccc(C)cc3)C2)cc1 9391774 ONCVALBHAXRCML-AREMUKBSSA-N 469.610 5.965 0 40 JKAB C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 9463658 DVQVHHWSFREDQV-HNNXBMFYSA-N 475.643 5.810 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)o1 9463838 JCWOCSPISRVPFL-INIZCTEOSA-N 456.543 5.070 0 40 JKAB COc1ccc(CC(=O)Nc2c(C(=O)Nc3ccc(F)c(F)c3)oc3ccccc23)cc1OC 9518397 KQXAXORRMUXTON-UHFFFAOYSA-N 466.440 5.162 0 40 JKAB Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)C(C)(C)Oc3ccc(Cl)cc3)cs2)c1 9587288 VCAAWYJDBXLCLD-UHFFFAOYSA-N 472.994 5.495 0 40 JKAB CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 9597268 ARBOYSYJLDCKLR-JWQCQUIFSA-N 498.608 5.263 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCC(=O)Nc3ccc(F)cc3F)[C@H]2c2cccs2)cc1 9603666 HUFFDHLWJJCXIJ-KOSHJBKYSA-N 484.524 5.001 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)Nc1ccc(F)c(Cl)c1 9632409 JKYAZALZBOCHBC-UHFFFAOYSA-N 454.335 6.128 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccncc1)Nc1ccccc1-c1ccccc1 9662939 YMHXGWGTLUKIDF-UHFFFAOYSA-N 478.577 5.238 0 40 JKAB CC[C@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)Nc4ccc(NC(C)=O)cc4)n3C)cc2C1 9669818 PBPADGKWIMKKPT-HOCLYGCPSA-N 483.663 5.136 0 40 JKAB CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)c(COc2ccc(Cl)cc2Cl)c1 9678690 VCMNLZIXOMYPAH-XMMPIXPASA-N 471.384 6.558 0 40 JKAB O=C(COc1ccc2oc3c(c2c1)CCCC3)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 9721620 WWTUYKCAGNWKKW-UHFFFAOYSA-N 493.563 5.156 0 40 JKAB CCOc1ccc2nc(Nc3nc(CSc4nc5ccccc5s4)cc(=O)[nH]3)nc(C)c2c1 9730596 WRKWXGWILQQRIV-UHFFFAOYSA-N 476.587 5.066 0 40 JKAB COc1ccccc1NC(=O)CNc1nc(Nc2ccc(C)cc2C)nc(Nc2ccc(C)cc2C)n1 10059931 FRBSGBKSRCECLN-UHFFFAOYSA-N 497.603 5.652 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc2oc(Cc3ccccc3)nc2c1 10120129 ZSFLJIOJRINJDI-UHFFFAOYSA-N 465.347 5.977 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2ccc(Cl)cc2C)cc1 10449752 SSKNWXPQOUQEFC-IBGZPJMESA-N 469.006 5.130 0 40 JKAB C[C@@H](O)c1cccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)c1 12383748 GPIAKAISVYDFDB-WDBKCZKBSA-N 454.836 5.095 0 40 JKAB CC(C)(C)c1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(c3ccccc3)N(Cc3ccccc3)C2=O)cc1 12401050 FHSGTMFNUKSECZ-MHZLTWQESA-N 493.529 5.462 0 40 JKAB CCOc1ccc(C2=Nc3ccc(C)cc3C(c3ccc(-c4ccc(OC)cc4)cc3)=NN2)cc1 12497729 FABRWLSOLPOXFK-UHFFFAOYSA-N 461.565 6.503 0 40 JKAB Cc1nc(SCC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)n(C[C@@H]2CCCO2)c1C 12507177 VSNRRMZZHMXJDJ-UPVQGACJSA-N 470.038 5.330 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 12558812 UECXKFZWXVKCGO-UHFFFAOYSA-N 459.011 5.686 0 40 JKAB CCN(C(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccc(F)cc1 12641177 PYHGPUYYTOVCJR-UHFFFAOYSA-N 452.580 5.204 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)NCc3nc4ccccc4s3)n2CC(C)C)cc1 12770229 IYUGFLMVWQGBDE-UHFFFAOYSA-N 495.674 5.094 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cs1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 12790761 FYLCFDDYHKCHJS-UHFFFAOYSA-N 483.018 5.797 0 40 JKAB CC1=C(C(=O)Nc2cc(C)on2)[C@H](c2csc(-c3ccc(Cl)cc3)n2)NC(=S)N1C1CC1 13023151 JRXQZAHKWPPMPP-IBGZPJMESA-N 486.022 5.066 0 40 JKAB CCN(CC)CCNC(=O)c1ccc(NC(=O)/C=C/c2cc(C(F)(F)F)ccc2Cl)cc1 13027850 BNCZPAOGRCOJLX-KPKJPENVSA-N 467.919 5.082 0 40 JKAB Clc1cccc(CNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)c1 13041083 GNORDMPXTYOPIW-UHFFFAOYSA-N 450.995 5.456 0 40 JKAB O=C(NCc1ccccc1Cl)c1ccc(Cl)c(S(=O)(=O)N[C@@H]2CCCc3ccccc32)c1 13042348 VVGAZXAESCIPBD-JOCHJYFZSA-N 489.424 5.279 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)cc1)Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1=S 13069285 JEKUFRCAKMCTMF-UHFFFAOYSA-N 481.984 5.391 0 40 JKAB Fc1ccccc1-c1nn(CN2CCC[C@H]2c2nc3ccccc3s2)c(=S)n1-c1ccccc1 13070338 OTQLQOUMVQEULJ-QFIPXVFZSA-N 487.629 6.614 0 40 JKAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2cccs2)c1 13075625 LNYFAJHTEDRGFT-HXUWFJFHSA-N 461.008 5.204 0 40 JKAB O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N(Cc1ccc(Cl)cc1)c1ccccc1 13086453 JCNNSXNYMVYHRZ-UHFFFAOYSA-N 485.012 6.604 0 40 JKAB COc1cc(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc(OC)c1OC 13138297 WCPOOFZDRNCSJL-UHFFFAOYSA-N 452.557 5.359 0 40 JKAB O=C(O[C@H](CNS(=O)(=O)c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1 13147982 FQVRCTYWCIWYJK-AREMUKBSSA-N 457.551 5.230 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13495735 CCJPICJWEIJNDQ-QHCPKHFHSA-N 476.650 5.543 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cc1c[nH]c2ccccc12 13496667 CMKZBDGBJVMHLX-LJAQVGFWSA-N 499.611 5.531 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500497 BLROLSQJAGKBBJ-DEOSSOPVSA-N 492.693 5.738 0 40 JKAB CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CO[P@@](=O)(O)OP(=O)(O)O 13507582 OINNEUNVOZHBOX-MVRGCTHJSA-N 450.449 6.358 0 40 JKAB in-vivo C[C@H]1CCc2c(C(=O)OCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)csc2C1 13524984 BIIYPOUTCSLTPN-YCRPNKLZSA-N 482.989 5.654 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1Cl 13609593 YGXURFVHSGVPTA-UHFFFAOYSA-N 472.850 6.109 0 40 JKAB O=C(CSCc1c(F)cccc1Cl)NCCSCc1ccc(Cl)cc1Cl 14154198 VMSGUZNDRJOMRS-UHFFFAOYSA-N 452.831 6.069 0 40 JKAB Brc1cc2c(cc1[C@H]1Oc3ccccc3[C@@H]3CC(c4cccs4)=NN31)OCO2 15016732 MPUBZHQSLQNURA-HRAATJIYSA-N 455.333 5.482 0 40 JKAB COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccccc2)cc1OC 15778218 WTNULUKWSBHUBM-JOCHJYFZSA-N 462.546 5.095 0 40 JKAB Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1 15858908 KIKYLGJXDUDYPM-SANMLTNESA-N 483.955 5.139 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc4c(cc2Br)OCO4)N3)C1 15946166 XQONNLNYOCJVEC-WLRWDXFRSA-N 477.424 6.209 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1C 15978690 NRLRWKXABLFEHS-RIYZIHGNSA-N 456.951 5.110 0 40 JKAB COc1ccc(CCNCc2ccc(OCc3ccc(F)cc3Cl)c(OC)c2)cc1OC 16227436 BSOHKIHMKRCBCR-UHFFFAOYSA-N 459.945 5.416 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1 16610537 WQLLOQAJDTXURR-QGZVFWFLSA-N 466.965 6.132 0 40 JKAB CCOc1cc(CN[C@H](CC)CO)cc(Br)c1OCc1ccc(Cl)cc1Cl 16611373 SIUHYLAOTXRQLB-MRXNPFEDSA-N 477.226 5.594 0 40 JKAB O=C1C[C@H](c2ccc(OCc3ccccc3Cl)cc2)c2c(nc(-c3ccccc3)[nH]c2=O)N1 17045999 JWKXQCYTMTYMRA-HXUWFJFHSA-N 457.917 5.143 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 19856047 QPNSJYVBCUJKOS-UHFFFAOYSA-N 471.022 5.825 0 40 JKAB O=C(N[C@H]1CCCc2ccccc21)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 20461769 GYXGXYBUPBMEGY-IGKIAQTJSA-N 477.029 5.922 0 40 JKAB CC(C)C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1 20481069 KWJZAPWQQSHBGS-QHCPKHFHSA-N 463.043 5.422 0 40 JKAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(Cl)cc2Cl)n2c1nc1ccccc12 20675499 YZTZMGTUGPFYEO-UXHICEINSA-N 460.361 5.259 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc21 20766411 NFLDUMXFSDMDOK-UHFFFAOYSA-N 476.985 5.887 0 40 JKAB Cc1ccc(-c2csc3ncc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(=O)n23)cc1 20768121 ZFLRNLXJLZJTGM-UHFFFAOYSA-N 463.868 5.656 0 40 JKAB CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)C4CCCCC4)cc3)nc2s1 20859392 RUKMZYQVXLGRIN-UHFFFAOYSA-N 454.596 5.152 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCc3cc(=O)n4cc(C)sc4n3)sc2c1 20984353 MNNBCLSMRXYTSY-UHFFFAOYSA-N 494.623 5.227 0 40 JKAB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)n3c2nc2ccccc23)cc1 21005851 JVVITHDLSWSWSU-QFIPXVFZSA-N 494.473 5.180 0 40 JKAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccccc3-c3ccc(Cn4cccn4)cc3)n2)cc1 22522886 OCTAWSDOFYNZPS-UHFFFAOYSA-N 493.592 5.933 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@@H](C)c3cc(C)c(C)cc3C)cc2)cc1 22540856 BSXBTJVVTGJCJP-QFIPXVFZSA-N 480.630 5.002 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(CCCC)cc4)nc3cc2C)cc1 22563287 PHHOPMDBWKRQTF-UHFFFAOYSA-N 456.590 6.503 0 40 JKAB Cc1cc(NC(=O)c2cc(Br)ccc2Cl)c(C)cc1I 22573688 PXYHGFKFWFYTQK-UHFFFAOYSA-N 464.528 5.576 0 40 JKAB CCOc1ccc(-n2c(S[C@H]3CCCCCC3=O)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1 24992388 GFTBKZYIGMPTSR-QHCPKHFHSA-N 497.617 5.353 0 40 JKAB Cc1cc(-c2ccc(NC(=O)[C@@H]3C[C@H]3CCC(C)C)c(C)c2)ccc1NC(=O)[C@@H]1C[C@@H]1CCC(C)C 28632160 OURJVHFOIBGXMC-JUDWXZBOSA-N 488.716 7.992 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)cc1Cl 30752039 KNQNWIDBYLXVJX-OAHLLOKOSA-N 479.385 5.509 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2cnc(C)n2-c2nc(-c3ccc(C)cc3)cs2)cc1OC 32616203 NIVGLTWBZXDWON-XYOKQWHBSA-N 460.559 5.282 0 40 JKAB O=C(CSc1cc(NCc2ccccc2Cl)ncn1)Nc1ccccc1Br 33174818 FWNZQVLSQKYHMT-UHFFFAOYSA-N 463.788 5.235 0 40 JKAB Cc1ccc(-c2cc(N3CCOCC3)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)cc1 33310113 LDPTVKMWXQVYFJ-UHFFFAOYSA-N 457.961 5.953 0 40 JKAB CCC(CC)[C@H](NC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1)c1cccs1 40157010 NUHHKPIRYWFEFX-SANMLTNESA-N 496.629 5.690 0 40 JKAB CCc1ccc(NC(=O)Cn2cnc3c(sc4nc(C)cc(-c5ccccc5)c43)c2=O)cc1 49422304 TXMWCNOMEQKRFH-UHFFFAOYSA-N 454.555 5.183 0 40 JKAB O=C(N[C@@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1)c1sc2ccccc2c1Cl 58954130 SMBCCUVXLOQLIZ-INIZCTEOSA-N 466.912 5.667 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(-c2ccccc2)cc1 62633060 DKVPWBIKVBDISX-UHFFFAOYSA-N 496.510 6.426 0 40 JKAB CCCNC(=O)N(CCC)C(=O)Nc1c(C)cccc1NC(=O)c1cccc(C(F)(F)F)c1 66089520 BRLHFMWIMJEKKD-UHFFFAOYSA-N 464.488 5.630 0 40 JKAB C=Cc1ccc(CSc2ncc3c(n2)-c2ccccc2N(Cc2ccc(C)cc2)S3(=O)=O)cc1 67260156 INZFQSWUFFGXFW-UHFFFAOYSA-N 485.634 6.096 0 40 JKAB C[C@H](NC(=O)c1cccc(Cl)c1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 101714789 BOGQLHZBWRYBOS-SBUREZEXSA-N 458.002 5.222 0 40 JKAB C[C@@H](CC=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4CCC[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C 104008639 YTKFJFURRMATBD-ZOPADINFSA-N 494.763 9.084 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 118918095 FASZIBYTQUHVDL-QGJMPOARSA-N 497.720 6.332 0 40 JKAB CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H](c4cccc(=O)o4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12 118927278 JIXFLADOJASNHC-BIXQWMIPSA-N 470.606 5.239 0 40 JKAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 206434509 QQRCTNAECYKDCI-XDHOZWIPSA-N 454.614 7.186 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC(C)CC4)cc3)cc2)cc1C 216257903 XUJVWHRYZPYEEX-UHFFFAOYSA-N 491.657 5.588 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2cc(C)ccc2C)cc1 223163561 YEHPVXCCQYMZEA-QFIPXVFZSA-N 476.642 5.173 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c2ccccc2O1 223227390 PKSXCGXENKDJPX-QHCPKHFHSA-N 496.604 5.220 0 40 JKAB CC(C)OCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223492447 PMAAVWRRYKKEBQ-NDEPHWFRSA-N 476.592 5.070 0 40 JKAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223505744 FKHLYKBVOLYDTE-MHZLTWQESA-N 462.565 5.137 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 223527965 MSKMBGZRFOMCCM-FIPFOOKPSA-N 491.075 6.054 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 223584287 GXJPDDXWZWCHHW-HXUWFJFHSA-N 453.385 5.397 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 223637715 HJXORMBVZIUVJR-DEOSSOPVSA-N 487.402 5.451 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 223740819 IRAFYSGOCYFNQX-NEKDWFFYSA-N 490.619 5.376 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 223777279 KDWBKKGKXYUEML-RPBOFIJWSA-N 476.001 6.489 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223788113 RSVGQLFALJNNPF-RRPNLBNLSA-N 483.641 5.519 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 223947332 WPSWXLAZSIZZDF-QHCPKHFHSA-N 477.070 5.306 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1ncc(Cl)cc1Br 223975394 OKYMQXVRPCEIFH-UHFFFAOYSA-N 459.240 5.949 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)ccc1NC(=O)C(C)C 224112377 YBPIMYNKVIGDDD-RRPNLBNLSA-N 495.652 5.952 0 40 JKAB Fc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c(Br)c1 224183967 ZECHLBNNVWPUMJ-PKTZIBPZSA-N 494.389 6.420 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 224186737 WPOGVFLDEYMUSA-XMMPIXPASA-N 471.041 5.510 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NCC(C)C 224352233 MMFFHYSDYMZVOQ-SFHVURJKSA-N 481.489 5.725 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 224400761 RNFDCTLPDOQZRL-AREMUKBSSA-N 452.614 5.748 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3)o2)N1c1ccc(Cl)cc1 224476304 XFJDIPJGBSOONE-DHIUTWEWSA-N 466.393 6.826 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1COc1ccc(C(C)(C)C)cc1 224527586 IOZJZDUPUYAROH-JOCHJYFZSA-N 459.630 6.713 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccc4ccccc4c3)c2)cc1 224643679 AUQLQHJUEVXDMT-UHFFFAOYSA-N 469.537 6.247 0 40 JKAB CCOc1ccc(N(CCCC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)cc1 224702931 OZOUGXOUJDODIQ-UHFFFAOYSA-N 466.559 5.170 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 224810851 PNXKWETWHKSSDK-JOCHJYFZSA-N 481.489 5.974 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224874508 ZBXMOCYCHPTXHC-HHHXNRCGSA-N 477.048 5.664 0 40 JKAB COC(=O)c1cc2cc(NC(=O)CCc3ncc(-c4ccc(Br)cc4)o3)ccc2s1 224882365 FOPGEDYHGVZINA-UHFFFAOYSA-N 485.359 5.677 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)cc1Cl 224954489 RXMYRNWTSGEMTN-XZOQPEGZSA-N 464.978 5.364 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 225280691 IQQJAGVJADGXHY-QZTJIDSGSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 225323301 NIMYNJKQBIMYRX-SANMLTNESA-N 482.690 5.493 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 225343674 IREZVSUXLBPOEV-MUUNZHRXSA-N 488.697 6.034 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225345704 WNRBIPWLWSDRDV-KBPBESRZSA-N 490.258 6.175 0 40 JKAB C[C@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C1 225550867 AMRDKWHOTKYQTM-NRFANRHFSA-N 455.042 6.291 0 40 JKAB S=C(NCCCSCc1ccccc1Cl)Nc1ccc(CSc2ccccc2)cc1 225606763 WTVBTWBHUWYCPD-UHFFFAOYSA-N 473.132 7.242 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 225685975 WYIBDCUHIJCNBR-JPYJTQIMSA-N 463.449 5.875 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225741682 OZMSCNBGADSHIO-MUUNZHRXSA-N 472.629 5.040 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2n1Cc1ccccc1 225743083 SXMOZRGCFVZBEM-UHFFFAOYSA-N 498.935 5.584 0 40 JKAB COc1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225982170 ZKEKXGNJBJJCAK-UHFFFAOYSA-N 453.656 5.054 0 40 JKAB Cc1ccc(N(C)C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1C 226007277 FOVZHBQHEXTCNI-UHFFFAOYSA-N 493.467 5.052 0 40 JKAB COc1cccc2c1O[C@](C)(CCc1ccccc1)[C@@H]1C[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3O[C@@H]21 257217055 CXFPUGRCYZZOEF-JETIHKDFSA-N 493.644 6.182 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccc(Cl)cc2)C1 257239116 HOAJJJDRWCOZCJ-GDLZYMKVSA-N 491.031 5.690 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)C2)cc1NCc1cccnc1 257269309 MPKQOKQFILCWHT-NRFANRHFSA-N 466.585 5.345 0 40 JKAB O=C1CCC[C@]2(CN(Cc3cccc(-c4cccc(F)c4)c3)C[C@H]2c2ccc(F)c(F)c2)N1 257287516 PQHROHBMVSLMMP-WNCULLNHSA-N 450.504 5.409 0 40 JKAB CC(=O)c1ccc(NC(=O)CN2CC[C@H]3O[C@H]4c5cc(Cl)ccc5OC(C)(C)[C@@H]4C[C@H]3C2)cc1 257311081 UHVVCBFSTPWVFW-WOYNUSMLSA-N 483.008 5.120 0 40 JKAB C[C@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)ccc2O1 257330656 XPIQHDNQMJQVCZ-MHZLTWQESA-N 463.961 5.046 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccccc4)cc3)CC2)c1C 408562916 GUCOMGXCMNCPCQ-GDLZYMKVSA-N 485.653 5.040 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3)sc2c1 408575507 VISAUYWZFAMVSJ-DTQAZKPQSA-N 495.629 7.058 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CCCCCCC2)c(C)c1 408605366 GSXQZDMHLOAPBB-UHFFFAOYSA-N 470.679 5.074 0 40 JKAB C[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CC[C@@H](C)C[C@H]2C1=O 408649575 LJPMIYKOIBMFRH-HCCHORAYSA-N 487.383 5.043 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 408674549 AASNOZDYEGKXJU-UHFFFAOYSA-N 496.925 6.451 0 40 JKAB CC(C)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408681453 WDAIFGHJRIQLNU-UHFFFAOYSA-N 461.008 5.894 0 40 JKAB Cc1ccc(C(=O)C[C@H](c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408688688 WRMYWIAGDZFVKL-HSZRJFAPSA-N 457.389 5.854 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Br)cc3)n2)cc1 408695010 NYYOONWPBCSOOP-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2cccc(Cl)c2C)c1 408696125 WNHNLLNZEYZJJO-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2cccc(C)c2C)n1 408698176 LTHMOGYHJWZWGY-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(F)cc2)cc1 408699848 ZSNZIWWHUBPMAW-UHFFFAOYSA-N 481.325 5.405 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408703680 GFKNMUXESSHIHO-DEOSSOPVSA-N 487.408 6.029 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(Cl)c2Cl)cc1-c1ccc2ccccc2c1 408727874 YJTZNTMRYAJKNO-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O 408813729 UYEOOUKUMJBLFP-NDDKWJIQSA-N 487.601 6.699 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O 408819079 WPMQRYVJGQWOEH-JVBDDSHSSA-N 483.657 7.320 0 40 JKAB O=C(/C=C/c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408921129 DWHSJFDSASYQNT-LHHJGKSTSA-N 491.794 5.555 0 40 JKAB S=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1 408975909 CQDLRMLYGLWQCG-UHFFFAOYSA-N 495.612 5.266 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCC(=O)Nc2ccccc2C)=N1 408986420 CFPGEQIMDSICFL-VWLOTQADSA-N 470.598 5.280 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 409055444 BZDPWZBEZFCFOZ-UHFFFAOYSA-N 450.604 5.058 0 40 JKAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F 409055937 BUBCIYZWSXIUPH-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1F 409072119 BLIXVGRNVAXLJT-LPYMAVHISA-N 464.468 5.035 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(C)cc3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409121529 XPRTTYBMTFQZNY-UHFFFAOYSA-N 493.654 5.756 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 409136073 WOZVAFICEJXIMN-UHFFFAOYSA-N 450.604 5.515 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2ccc(F)cc2)n[nH]1 409163405 RACNHDCQLHUEAV-SFHVURJKSA-N 496.395 5.109 0 40 JKAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccc(Br)cc1 409347888 RJLGKPLCEWHJJS-FMIVXFBMSA-N 491.842 5.336 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)ccc2ccccc12 409362832 SWGGKKFRUJZUAU-UHFFFAOYSA-N 487.412 5.893 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)O)CC4CCCCC4)ccc3O2)cc1 585267400 MKHWFBPXYDHCEH-LJAQVGFWSA-N 463.618 5.853 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccccc2OC)[C@@H](CC(C)C)COc2ccccc2C1=O 643582737 KIXDDJNJTLGCGW-QHCPKHFHSA-N 480.649 5.667 0 40 JKAB Cc1nc(CC(=O)N2CCCCCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)cs1 643584065 KQGIOGBOLBCSCL-NOZRDPDXSA-N 483.678 5.249 0 40 JKAB Cc1c(C(=O)N2CC[C@H](Cc3cccc4ncccc34)C2)cccc1-c1ccc(OC(F)(F)F)cc1 643586828 DWWHQCLRDLTEBI-HXUWFJFHSA-N 490.525 6.814 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)Nc3ccc(F)cc3)cc2c1 884025 WIEMWYAESSSOSR-UHFFFAOYSA-N 475.589 5.637 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1Br 916146 GWAJNLCNOXGFMN-UHFFFAOYSA-N 497.418 5.524 0 40 JKAB Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)c1C 919746 PIZOZSGHLBWBOI-RXVVDRJESA-N 498.509 5.559 0 40 JKAB COc1ccccc1NC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 937790 BPRHORMJJAYUBL-AWEZNQCLSA-N 492.881 6.026 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 1055967 PEOKFVIRVOHJFF-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(CN(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)cc1 1332003 MYWSKZLRSUCLKZ-VWLOTQADSA-N 472.495 5.086 0 40 JKAB CCOc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2cccc(F)c2)cc1 1333172 YRBOQFJPCCRMQU-RUZDIDTESA-N 488.494 5.180 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cc2cccs2)cc1 1333824 ILGUCUKIUQGHIG-HHHXNRCGSA-N 490.625 5.157 0 40 JKAB CCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc2c1 1913166 LWRDONHYKZFFLP-LLVKDONJSA-N 456.800 5.588 0 40 JKAB O=c1oc2c(Br)cc(Br)cc2cc1-c1nnc(Nc2ccccc2)s1 2063632 BXODDFLECWVJCO-UHFFFAOYSA-N 479.153 5.580 0 40 JKAB COc1ccc(CCn2c(-c3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1OC 2068439 CBLBNNFUGORSNF-UHFFFAOYSA-N 455.341 5.630 0 40 JKAB CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12 2149160 KSNGYTVEVKQKTE-NRFANRHFSA-N 479.573 5.599 0 40 JKAB biogenic CCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1 2242166 GYABZYRMVUPROJ-UHFFFAOYSA-N 494.016 6.182 0 40 JKAB CSc1nc(SCC(=O)N[C@H](C)CCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3 2245970 AHTBJMGNSKWSMQ-OAHLLOKOSA-N 487.716 5.494 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(-c2cc(Cl)ccc2Cl)o1 2254196 GMQKEVHCIVOQFS-UHFFFAOYSA-N 474.413 6.371 0 40 JKAB Cc1ccc([C@@H](NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 2320317 HPZLXLZOLFFMMK-IZLXSDGUSA-N 474.560 5.108 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Cl)c2)N1c1nc2ccc(F)cc2s1 2351265 FQBQYSSIGNVCRG-FQEVSTJZSA-N 462.889 5.945 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@H](CC)NC(=O)OCc3ccccc3)c(Cl)cc12 2398574 LOFFIBUSJARIDP-IBGZPJMESA-N 457.910 5.009 0 40 JKAB Cc1cccc(-c2nnc(SCc3cccc(Br)c3)n2-c2ccc(Cl)cc2)c1 2452624 XILVATQCDDAWRT-UHFFFAOYSA-N 470.823 6.951 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C)C4)cc1 2606489 MUJRGAIUBBVWGF-QGZVFWFLSA-N 475.639 5.611 0 40 JKAB CCC(CC)c1nnc(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)s1 2617711 NLOSEHOMJKAXGA-LJQANCHMSA-N 456.999 5.595 0 40 JKAB C[C@H]1CCc2c(C(=O)OCC(=O)Nc3ccc(Br)cc3Br)csc2C1 2637334 YFQSJRHFPSZPCH-JTQLQIEISA-N 487.213 5.193 0 40 JKAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2648590 RBWSRVCCZBDJRP-CYBMUJFWSA-N 480.943 5.995 0 40 JKAB COc1ccc(-c2csc(NC(=O)C[C@H](NC(=O)c3ccccc3Cl)c3ccccc3)n2)cc1 2651949 OCTSIBCCJRFTCL-QFIPXVFZSA-N 492.000 5.972 0 40 JKAB CCOc1ccc2ncc(C(=O)c3ccc(C)cc3)c(S(=O)(=O)c3ccc(OC)cc3)c2c1 2692668 QERUQPGDCDZSBY-UHFFFAOYSA-N 461.539 5.014 0 40 JKAB O=C(Nc1cccc(Br)c1)c1cccc(C(=O)Nc2cccc(Br)c2)n1 2744972 NITXICHMOAZKEX-UHFFFAOYSA-N 475.140 5.111 0 40 JKAB COc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1 2888455 SDMCQCGOEUUSFM-XNTDXEJSSA-N 451.906 5.123 0 40 JKAB O=c1c2cc(N3CCOCC3)ccc2nc(SCc2cccc(Cl)c2)n1Cc1ccccc1 2971590 PYYVTSZWNAQLRM-UHFFFAOYSA-N 478.017 5.227 0 40 JKAB CC(=O)c1ccc(NC(=S)Oc2ccc(C(=O)Nc3cccc(Br)c3)cc2)cc1 3112495 NHQVLCCYEVKBBZ-UHFFFAOYSA-N 469.360 5.680 0 40 JKAB COc1cccc(Cn2cnc3c(NS(=O)(=O)c4ccc(Cl)cc4)c(C)c(C)cc32)c1 3133397 SILRVYRNRJKJMT-UHFFFAOYSA-N 455.967 5.164 0 40 JKAB aggregator CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C\C=c1\sc2nc3ccccc3n2c1=O 3146740 AZPSHGOLEZHEEW-QEYUTVSCSA-N 479.630 5.845 0 40 JKAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c1 3341841 YIBKVNLEPYJIIO-FQEVSTJZSA-N 468.578 5.746 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1 3362357 GUGJHUFCEVVKNG-NTCAYCPXSA-N 478.570 5.277 0 40 JKAB Cc1cccc(N2CCN(C(=O)[C@@H](Nc3ccc(C(F)(F)F)cc3Cl)C(C)C)CC2)c1C 3392056 OLHWEIKPTBFUFD-QFIPXVFZSA-N 467.963 5.761 0 40 JKAB CCCOc1ccc(Oc2nc(CSc3ccc(Cl)cc3)nc3sc(C)c(C)c23)cc1 3495898 JGJWPKUWMGPNEN-UHFFFAOYSA-N 471.047 7.835 0 40 JKAB COc1ccc([C@@H](C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1 3615525 NQNVGXBOMRACHF-NDEPHWFRSA-N 469.585 5.681 0 40 JKAB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1 5221087 APODVSVTRILENH-FEKLPTORSA-N 470.738 7.322 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCCC4(CCCCC4)C3)cc2c1 6300868 IFRPWHZPLLJHKP-MHZLTWQESA-N 496.659 5.315 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccccc2)cc1Cl 6443199 DEKBEBBGEREDMO-UHFFFAOYSA-N 492.048 6.189 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C)C3 8432445 UZTBGHAWYMUUQO-INIZCTEOSA-N 456.633 5.398 0 40 JKAB O=C(CSc1nc2ccccc2s1)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccc(Cl)cc1 8453265 ZKUZNDPPWJMNOJ-NLFFAJNJSA-N 490.053 6.592 0 40 JKAB CCOc1ccc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3cc(OC)c(OC)cc3c2=O)cc1 8598456 MVWUODFAUDCQSG-UHFFFAOYSA-N 477.944 5.350 0 40 JKAB COc1ccc(OC)c(C(=O)c2c(N)c(-c3nc(-c4ccc(C)c(C)c4)cs3)c3ccccn23)c1 8611649 CJAGJGHCYGUOLV-UHFFFAOYSA-N 483.593 6.177 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1C 8750114 SOBRNNMHUOVRMD-UHFFFAOYSA-N 463.990 5.446 0 40 JKAB Cn1c(C[S@@](=O)Cc2ccc(Cl)cc2Cl)nnc1SCc1c(F)cccc1Cl 8855282 CWACHTKOAWJDOK-MUUNZHRXSA-N 478.829 5.656 0 40 JKAB CC1=NN(c2ccc(C)cc2)[C@@]2(C1)SCC(=O)N2c1ccc(Oc2ccc(Cl)cc2Cl)cc1 8894001 AUYSKCJTHUSOAX-VWLOTQADSA-N 498.435 7.114 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1F)c1ccc(-c2ccc(Cl)cc2Cl)o1 8895067 WDZUNRLHWLGWFY-UHFFFAOYSA-N 488.165 6.282 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 8901002 JQXHBMQTNUTELH-AWNIVKPZSA-N 491.341 6.108 0 40 JKAB CCN(CC)c1ccc2c(c1)Oc1cc(Cl)c(Nc3ccccc3)cc1[C@@]21OC(=O)c2ccccc21 8934152 MWQVWKAVNPGBJR-PMERELPUSA-N 496.994 7.498 0 40 JKAB Cc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 9158410 RNQKLGDMAOOFKH-NRFANRHFSA-N 461.315 5.317 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1cccc(Br)c1 9216160 RKMPIPFWWZSUGH-FQEVSTJZSA-N 474.326 5.055 0 40 JKAB Cc1cc(C)nc(SCc2ccccc2C(=O)Nc2cc(Cl)ccc2N2CCOCC2)n1 9224185 PIGNPNJSDQQQSG-UHFFFAOYSA-N 469.010 5.128 0 40 JKAB COc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2cc(Cl)ccc2OC)cc1 9250174 ZMFSBJMHBFARLB-UHFFFAOYSA-N 485.993 5.352 0 40 JKAB CCOCCCNc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 9309213 CRVQNNMIKYFDGI-UHFFFAOYSA-N 474.696 5.850 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccc(C)cc2)cc1 9309297 QWZAEWBVDJNKGV-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2C)n1-c1ccc(Cl)cc1 9309400 UYTRBCRBDLMAOJ-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB Cc1ccc(Nc2nc3nonc3nc2Nc2ccccc2OC(=O)c2ccccc2)cc1C 9434049 CHZSCDSYYRLFEY-UHFFFAOYSA-N 452.474 5.336 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)Nc4cccc(F)c4)c(N)c23)cc1 9447563 RCZKJCJOAPHJPC-UHFFFAOYSA-N 483.568 6.921 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccc(C)cc1 9462335 SCCZCBILBCPKSO-ZEQRLZLVSA-N 490.991 6.661 0 40 JKAB COc1ccc(NCc2ccc(N3N=C(c4ccccc4)C(C)(C)[C@H]3c3ccccc3)cc2)cc1 9462439 VGVHAWIWYVNVOO-SSEXGKCCSA-N 461.609 7.299 0 40 JKAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N[C@H]1CCCc2ccccc21 9478609 GDWFAPZIXLKREC-HJPURHCSSA-N 457.603 5.436 0 40 JKAB CSc1nc(N2CCCCC2)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 9480273 QOJNVGCJQUZYTP-UHFFFAOYSA-N 456.681 6.002 0 40 JKAB Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCc4ncc(-c5ccccc5)o4)nnc23)c1 9558786 MOSQORMSDXWUDV-UHFFFAOYSA-N 479.565 5.598 0 40 JKAB CCC1=Nc2ccccc2N=C(NC(=O)c2ccccc2OC)[C@@H]1c1ccc(OC)c(OC)c1 9614630 VVRURZABNVXYGE-RUZDIDTESA-N 457.530 5.452 0 40 JKAB CCCCC1CCC(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1 9661113 SMVDLWMMLKEDDT-UHFFFAOYSA-N 492.027 5.898 0 40 JKAB O=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1Cc1ccc(F)cc1Cl 9805493 SEZVNAWHTKLZLZ-UUASQNMZSA-N 489.693 5.026 0 40 JKAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 10333841 YNHDACXRNCWDEX-UHFFFAOYSA-N 452.576 5.181 0 40 JKAB Cc1ccc(Oc2ccccc2NC(=O)CSc2nc(C)c(C)n2C[C@@H]2CCCO2)cc1 10380709 OUEUYGHZCOBORT-NRFANRHFSA-N 451.592 5.510 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N(Cc3ccccc3)CC(F)(F)F)nnc2-c2ccncc2)cc1 10731315 ZCQODGNLKLMBBI-UHFFFAOYSA-N 497.546 5.321 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1Cc1ccco1 11071297 UFXQFPZOTSDKRW-UHFFFAOYSA-N 484.459 5.399 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(Cl)cc4Cl)c3)nc2c1 12465927 OSXDFGYIYCZWMI-WEVVVXLNSA-N 457.744 7.415 0 40 JKAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1cccc(C(F)(F)F)c1 12551940 AZBWYRUEJTYKFZ-CQSZACIVSA-N 466.456 5.136 0 40 JKAB O[C@H](COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCN(c2ccccc2)CC1 12558987 KMFACRWDKSDXLQ-VWLOTQADSA-N 471.428 5.283 0 40 JKAB COc1ccc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1S(=O)(=O)Nc1ccc(C)cc1 12631093 BRPGKJNAYCSXLD-QGZVFWFLSA-N 495.626 5.247 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 12641057 DVVUQFJQWMXEQV-UHFFFAOYSA-N 459.380 7.271 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc12 12658986 NCOLZQNPSUZMFR-UHFFFAOYSA-N 483.984 6.844 0 40 JKAB COc1c2c(cc3c1[C@@H](C[C@@H](O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)N(C)CC3)OCO2 12660127 XVPULKCGCVRRPV-DHIUTWEWSA-N 465.634 5.598 0 40 JKAB biogenic CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccccc2-c2ccccc2)c1 12700268 ZIRUAWKIOIGAAD-UHFFFAOYSA-N 491.996 6.047 0 40 JKAB CN(C(=O)CSc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1 12784706 XPUHAOSNFQHHHT-UHFFFAOYSA-N 450.526 5.841 0 40 JKAB C[C@@H](OC(=O)c1ccc(OCc2cscn2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12869851 ONOAQGHHCPAZCY-GFCCVEGCSA-N 484.883 5.578 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(F)c2)cc1 13498041 CBKHVKSRAGTEJG-RUZDIDTESA-N 466.578 5.272 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(Cc3ccccc3)[C@@H](C)C(=O)NC(C)(C)C)cc12 13502645 AMZPHJOCNSULRI-IBGZPJMESA-N 474.630 5.341 0 40 JKAB CCc1ccccc1-n1c(SCc2csc(-c3ccsc3)n2)nnc1N1CCOCC1 14095470 ZCMNBFWVISHUAZ-UHFFFAOYSA-N 469.661 5.144 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)nnc1-c1cccs1 14704330 DTUALXLJPXZYIY-UHFFFAOYSA-N 463.560 5.159 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c1 16291123 XMSNTBLRLQYIGN-UHFFFAOYSA-N 464.569 6.331 0 40 JKAB O=C1NC(c2cc(I)ccc2Cl)=N/C1=C/c1cccc2ccccc12 16526164 AVFXSGBORVEQTC-VCHYOVAHSA-N 458.686 5.015 0 40 JKAB CCOc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 16688429 TZXFTQOHHNPQJF-QFIPXVFZSA-N 490.825 5.903 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(OCCC(C)C)c1)N(CCCN(C)C)C3=O 16750745 DTJARISFYJQAPN-VWLOTQADSA-N 462.590 5.023 0 40 JKAB O=C(Cn1nc(COc2ccccc2)n(Cc2ccccc2)c1=S)Nc1c(Cl)cccc1Cl 16769043 QIINXFCHFAFAHD-UHFFFAOYSA-N 499.423 5.987 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2c[nH]c3ccccc23)c1 16960650 HBJAYQFPTYCHKU-UHFFFAOYSA-N 473.533 5.294 0 40 JKAB O=C(CCCCCCCC(=O)NCCOc1ccc(Cl)cc1)NCCOc1ccc(Cl)cc1 18190298 HNCICCAHRQJOBT-UHFFFAOYSA-N 495.447 5.414 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccncc2)cc1 19823308 QIFCBDHXMTZMIH-UHFFFAOYSA-N 459.575 5.076 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 19856614 QZGXOBYQAGTLPV-UHFFFAOYSA-N 471.022 5.825 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2cccnc2)N2CCN(Cc3ccccc3)CC2)c1C 19879500 DOQQOUIZNMDRQW-SANMLTNESA-N 486.641 5.512 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(SC)cc2)n2c1nc1ccccc12 20675694 ZQGGTJAAZMKLRP-YADHBBJMSA-N 451.592 5.064 0 40 JKAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 22523334 QPACWBHXPWWLEX-JOCHJYFZSA-N 458.967 5.245 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N4CCCCC4)c(Cl)c3)o2)cc1Cl 22537361 ZRAHBTRVPUEZSM-FMIVXFBMSA-N 455.385 7.204 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1cc2ccccc2o1 22707582 XUDRUGDPGHCYCO-UHFFFAOYSA-N 471.538 5.993 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cccc2c(O)cccc12 22740540 JPOXMUCXLGMAJG-FMIVXFBMSA-N 483.376 6.639 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)C1CCN(C(=O)c2cccs2)CC1 23039097 VLYBYCQLVNDYAO-UHFFFAOYSA-N 473.623 6.030 0 40 JKAB O[C@@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(c2cccc(Cl)c2)CC1 23224669 BABYPAJKOFFITR-ZVXGGRIQSA-N 481.080 5.370 0 40 JKAB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)/C(=C\c3cccc(Cl)c3Cl)SC1=N2 25264922 VPIQNXCSSWCVBN-SOFAXXMGSA-N 488.823 7.123 0 40 JKAB Clc1cc(Cl)cc(Oc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)c1 25777184 ZBYBHKGUSOXSAS-UHFFFAOYSA-N 472.397 6.290 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccccc3OC)c2c1 32985774 HVYAMWVWOMXXGA-UHFFFAOYSA-N 456.498 5.105 0 40 JKAB COc1ccc(-c2noc(CCCC(=O)Nc3c(C)cc(Br)cc3C)n2)cc1OC 33000171 IBUVWDDASLMAKH-UHFFFAOYSA-N 474.355 5.095 0 40 JKAB COc1ccccc1C1=N/C(=C\c2cn(C)c3ccccc23)C(=O)N1CCc1c[nH]c2ccc(C)cc12 33433921 IYNJXEJZACQTBJ-PKAZHMFMSA-N 488.591 5.849 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCC[C@H](c2nc3ccccc3s2)C1 35105633 QATBSUGUSYASKQ-RBZFPXEDSA-N 470.392 5.545 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CC[C@H]3N=C(O)N([C@H](C)c4ccccc4)C3=O)ccc21 36576003 NBBYYIDIRDSHCV-WZONZLPQSA-N 468.557 5.419 0 40 JKAB O=C(NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1CSc1nc2ccccc2o1 40023403 AQCKGYZNFKRTHQ-UHFFFAOYSA-N 457.555 5.399 0 40 JKAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(-c2cn3c(n2)CCCC3)cc1 40156460 VJYNPFBNVMMZHW-FQEVSTJZSA-N 486.519 5.347 0 40 JKAB CCOC(=O)C1=C(N)S[C@@]23CCCC[C@]12Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3 50934991 NJCZKCAFIHETGK-IRXDYDNUSA-N 471.189 5.561 0 40 JKAB Cc1ccc(C(C)C)c(OCCn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)c1 59109418 RXYLNGQGOVTMQK-UHFFFAOYSA-N 468.313 6.660 0 40 JKAB Cc1cccc(COc2ccc(Br)cc2/C=c2\sc3nc4ccccc4n3c2=O)c1 59186504 PEBLBPDIZCTRLI-XKZIYDEJSA-N 477.383 5.107 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3C(C)C)Oc3cc(C)ccc32)cc1 64986055 BXPKRKICNVFEPX-VWLOTQADSA-N 464.587 5.022 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3ccsc3c2=O)c1 67216948 UKNNFMIDKHTULL-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CCOc1ccc(-n2cc(-c3nc(-c4cc(OC)cc(OC)c4)no3)c3ccccc3c2=O)cc1 67245218 OMTDPJLDDQQGDJ-UHFFFAOYSA-N 469.497 5.124 0 40 JKAB O=C(c1cccc(Cl)c1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 96398790 AEYGMGPKRPEQOL-ZFTYIJQUSA-N 495.837 8.084 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccc(C)c(C)c1 100032681 MIFOGNVIMMGEFM-QEMZJVQQSA-N 485.584 5.563 0 40 JKAB COc1ccc([C@@H]2C=C(Nc3ccc(Cl)cc3)C(=O)N2c2ccc(Cl)cc2)cc1OC 100561539 MQZFQOPVCCCRKK-NRFANRHFSA-N 455.341 6.095 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c3cc(Br)ccc3n2)c(C)c1 102651632 YYAVAIXCRFRQOA-OZIGNCPNSA-N 477.446 6.836 0 40 JKAB Cc1ccc(C)c(NC(=O)C(=O)[C@H](C(=O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)c1 102941061 KDVUAQJLFSKMCS-LBNVMWSVSA-N 477.516 5.375 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3C(F)(F)F)CC2=O)cc1C 103716905 NPHXEEBLNKZFQZ-ZDUSSCGKSA-N 455.274 5.076 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)CC1 108158152 JKZFZEHPWIBIAU-HYARGMPZSA-N 485.005 5.214 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1Cc1ccc(F)cc1Cl 215143052 ZWIMYMLFPBBIOF-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)c2ccccc2O1 222673634 BSHIZNYGKMRUSI-XMMPIXPASA-N 478.614 5.608 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 222884376 KIIPILPRVKVFPP-UHFFFAOYSA-N 472.994 5.626 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccc(C)cc1 222914893 QNZOZGFVRQKFKV-QFIPXVFZSA-N 490.669 5.509 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 222980756 GJVJHWCIWUZLAS-SFHVURJKSA-N 485.455 6.411 0 40 JKAB COc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223065037 BMPBQMIDTNJXKN-GDLZYMKVSA-N 492.619 5.194 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1 223124118 UVWZJEIEUIKINW-ZEQRLZLVSA-N 461.587 5.433 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1 223259245 KRHYCDCUZCSUMW-NDEPHWFRSA-N 472.629 5.273 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223504975 ZTMYGRMWCXHPDA-QHCPKHFHSA-N 472.629 5.551 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 223649470 AQHQPFKSXDGWQY-FQRUVTKNSA-N 481.011 5.576 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 223651260 UGNJQBSFDPUKCY-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224065487 RNTNXEHRMKSPSQ-LJAQVGFWSA-N 470.657 5.975 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1 224196959 ZTXXOUABBDBTJA-MIKFSWKUSA-N 466.606 6.042 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](CC)C(=O)NC2CCCC2)cc1 224314475 QXBAPXPHPBCTOJ-DEOSSOPVSA-N 457.014 5.147 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 224330511 SHWFSUMNJBFCLR-RUZDIDTESA-N 482.983 5.024 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1CSc1ccccc1 224332078 VRNNGSAZDMIBFA-UHFFFAOYSA-N 486.559 5.969 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 224475239 SJMYCJIOYAAOOS-OAQYLSRUSA-N 479.448 5.613 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1Cl 224479505 UFBLPNRWBXBVNS-RPWUZVMVSA-N 480.420 7.134 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 224515430 FFWLPXOXBYEHQN-XMMPIXPASA-N 491.459 5.855 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 224669724 LAZZDHXIPMPBSZ-LJQANCHMSA-N 459.055 5.358 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224773741 OXWZMWOGRABANE-OAQYLSRUSA-N 453.385 5.255 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 224875986 UUINRFVTMGGZMG-NRFANRHFSA-N 485.839 5.605 0 40 JKAB CC[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224889693 MAURAOYOSZFOJY-OAHLLOKOSA-N 485.311 5.075 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1 224907754 OJFYEROVAIMQQS-CLJLJLNGSA-N 472.589 5.896 0 40 JKAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 225150368 OSDZFJFXMVSPTF-HRFSGMKKSA-N 456.586 5.853 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 225262648 LCCWWBPBLWRMBS-AREMUKBSSA-N 495.088 5.989 0 40 JKAB COc1cc(C)c(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1C(C)C 225345744 CYWITVIAPMPHJQ-UHFFFAOYSA-N 453.648 6.396 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)C 225378069 VMNYFFDMYFUQTJ-SANMLTNESA-N 464.650 5.488 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 225529278 MGDJJDZUCKOOJB-AUSIDOKSSA-N 461.071 5.853 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225602272 JEBPFSPTFPQSRC-NBGIEHNGSA-N 471.085 6.292 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 225626664 JHEZZUXYGGZRKG-QGZVFWFLSA-N 465.421 5.438 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225760806 TTZGIGPQWTVBGJ-HHHXNRCGSA-N 472.629 5.095 0 40 JKAB COc1ccc(-c2noc(CCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)n2)cc1OC 225826535 XQTPQXMPBGJDBP-UHFFFAOYSA-N 491.931 5.210 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1nc(Cl)cc(N2CCCCC2)n1 225989234 GOEIIKKUQBFZTE-UHFFFAOYSA-N 478.493 5.962 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc(Br)c1O 226244094 ILRZVHITTBQXHI-UHFFFAOYSA-N 471.376 5.169 0 40 JKAB C[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)c(CN(C)Cc3ccccc3)cc1OC2(C)C 257237526 HGXPIQUPRLRIGV-MVQDXTSDSA-N 471.641 6.925 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccccc4Cl)ccc3O2)cc1 257314259 UWBKMWSNKAMSTK-LJAQVGFWSA-N 492.015 6.127 0 40 JKAB O=C1CS[C@H](c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)N1c1ccc(Cl)cc1 408554814 FVJYGHDORADRAP-JOCHJYFZSA-N 482.791 7.144 0 40 JKAB CCCCOc1ccc(Br)cc1C(=O)Nc1ccccc1I 408568904 XJWPXJPXZBZDIE-UHFFFAOYSA-N 474.136 5.485 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)CC1=O 408644262 QUNFLNFLKMRYKY-OAHLLOKOSA-N 471.340 5.786 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3CC)c(C)c2)cc1 408674877 LJVRXWMSXWZPJA-UHFFFAOYSA-N 482.602 5.083 0 40 JKAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408680613 ODJYRWHPTSNYSS-UHFFFAOYSA-N 481.426 6.159 0 40 JKAB CCOc1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccc(Br)cc2)cc1 408692402 LQPKVPHAHHKKKY-UHFFFAOYSA-N 477.362 5.026 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)c1 408703631 VAABJIHRAAIRCY-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O 408813720 UYEOOUKUMJBLFP-IVTWHQKDSA-N 487.601 6.699 0 40 JKAB COc1cc([C@H]2NC(SCc3cccc(C)c3)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408989030 JJWRAQXKMOGDHL-AREMUKBSSA-N 471.626 6.158 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)c1 409094239 CNDNMKBZWXQOMB-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC(C)C)c(Br)c1 409103851 ZHARUMSHINUBDW-UHFFFAOYSA-N 493.858 6.056 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OC 409130578 WLHQZMSQXVMAKC-WASCAKKMSA-N 459.995 6.195 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccccc1 409145739 RIQXPOMWTHIGFN-OAHLLOKOSA-N 479.385 5.050 0 40 JKAB O=C(O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C1=O 409148240 XVEDXMFCWFUOFQ-RGVLZGJSSA-N 453.903 5.193 0 40 JKAB O=C1S[C@H](Cc2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccc(Cl)cc1 409150010 YBBBIPLHJORXMX-JOCHJYFZSA-N 472.393 6.379 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccccc2OCC(=O)O)cc1 409184652 YQGQUJTZSWTVLV-GDLZYMKVSA-N 478.548 5.824 0 40 JKAB COc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1Cl 409185362 XZIBKRVADCXZNF-DEOSSOPVSA-N 452.963 5.375 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Br)cc4)cc3)C(=O)O2)cc1Cl 409199529 OKCGLMLGAWZUQS-UUYOSTAYSA-N 482.761 6.334 0 40 JKAB O=C1N/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N1c1ccc(Cl)cc1 409229937 WCEXDVYCXVUXHE-LICLKQGHSA-N 478.129 6.113 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3cn(Cc4cccc5ccccc45)c4ccccc34)C2=O)c1 409243563 SNFBOEBCDHJBPW-OGLMXYFKSA-N 471.560 6.244 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409256305 NKSXEALWCQHYEY-UHFFFAOYSA-N 479.791 6.593 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409258121 RLXQLVHVUDCITE-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1 409337597 ZOBNMNMUOODZGO-UHFFFAOYSA-N 477.413 5.698 0 40 JKAB COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(Cl)c1OCc1cccc(C)c1 409391097 HBSNPVSTBUMAPB-CFRMEGHHSA-N 491.012 5.623 0 40 JKAB CCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2OC)n1 585263433 LQGCJIZXHGRADK-UHFFFAOYSA-N 476.960 5.953 0 40 JKAB COc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(C(C)(C)C)cc3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264740 KXFPPOLHSNYTJW-AWAHEQQVSA-N 454.563 5.390 0 40 JKAB Cc1cccc2c1N(C(=O)C1CCCCC1)CCCN(C(C)C)CCN(C(=O)c1ccncc1)C2 643588775 LFCNHPCXKOQJEQ-UHFFFAOYSA-N 476.665 5.060 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4cc(Cl)ccc4Cl)sc3n2)cc1OC 661358 UETBKNLFLLJTJF-UHFFFAOYSA-N 474.369 6.122 0 40 JKAB O=C(N[C@@H](CCc1ccccc1)c1ccc2c(c1)OCCO2)c1ccc(I)cc1 668007 YQVKYUIVNASNTN-NRFANRHFSA-N 499.348 5.166 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 674716 IRXXQCTZUCNISR-DOTOQJQBSA-N 455.267 6.103 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc5ccccc5c4)cc3)CC2)cc1 679603 QITHYQJLUNTPRW-UHFFFAOYSA-N 479.580 5.128 0 40 JKAB CN(C(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)C1CCCCC1 865815 TUCFWKBGCCTIQX-GXTWGEPZSA-N 491.377 5.772 0 40 JKAB COc1cc(NC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)cc(OC)c1OC 999522 HIGSROFOQFRKQW-XLIONFOSSA-N 490.482 5.130 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 1311620 DYDPETOPZMWDMR-LJQANCHMSA-N 463.603 5.140 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)Nc3ccccc3OC)cc2c1 1327705 IETDPCGBPGXHOD-UHFFFAOYSA-N 485.584 5.521 0 40 JKAB Nc1nc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)nc(N2CCCc3ccccc32)n1 1428325 ACYBLEBJTHBZHJ-UHFFFAOYSA-N 486.388 5.187 0 40 JKAB Cc1ccc(C(=O)CSc2ncnc3scc(-c4ccc(Br)cc4)c23)cc1 1911905 IDTYFNJXROBXIK-UHFFFAOYSA-N 455.402 6.404 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CCCC2 2092909 QYXSSSBLACPIMP-GFCCVEGCSA-N 456.391 5.907 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)c1 2211430 WIHANUCKFHYOAK-UHFFFAOYSA-N 450.922 6.541 0 40 JKAB CCCc1nc2sc3c(SCc4ccc(Cl)c(Cl)c4)ncnc3c2c2c1CCCC2 2297562 JWVMJUYPHLWALP-UHFFFAOYSA-N 474.482 7.670 0 40 JKAB Cc1cccc(NC(=O)c2c(-c3ccc(C(C)C)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)c1 2325267 VQQYISXATYZXBL-UHFFFAOYSA-N 487.647 8.095 0 40 JKAB CCCSc1nc(SCC(=O)Nc2ccc(OC)cc2)c2c3c(sc2n1)COC(C)(C)C3 2394505 NIXACAFVZRYVHT-UHFFFAOYSA-N 489.688 5.784 0 40 JKAB CCCNC(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(OC)cc4)cn13)CCCC2 2402854 CYMHDOGACNGEBZ-UHFFFAOYSA-N 461.993 6.213 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2424063 QIRCZYFVANRPDO-HXUWFJFHSA-N 466.946 5.668 0 40 JKAB COc1ccc(Cn2cc(S(=O)(=O)c3ccc(C(C)C)cc3)c(=O)c3cc(F)ccc32)cc1 2693910 BTHCBKABWZVRSE-UHFFFAOYSA-N 465.546 5.154 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nccs2)cc1OC 2703883 CUDQSGUNIZOXHS-OAQYLSRUSA-N 462.527 5.023 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(-c2cccc(F)c2)c1-c1ccc(OC)c(OC)c1 2733383 PJTMVCMZPMOVMH-UHFFFAOYSA-N 462.521 5.942 0 40 JKAB O=C(Nc1nc(-c2ccccc2)cs1)c1cccc(C(=O)Nc2nc(-c3ccccc3)cs2)n1 2744809 MPIZIBPMLKGYDT-UHFFFAOYSA-N 483.578 5.833 0 40 JKAB CCCSc1nnc2c(n1)O[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Nc1ccccc1-2 2766122 JNDOCUSDIZIVDR-HSZRJFAPSA-N 478.662 6.844 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nc(-c4ccccc4)c(-c4ccccc4)s3)cc12 3230609 XGOKDJNGHKNGLG-UHFFFAOYSA-N 492.629 7.438 0 40 JKAB CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)c1ccc(F)cc1 3273243 CIFCTVSBPJQSMF-UHFFFAOYSA-N 458.529 6.984 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 3414082 QSJKVRJVKIAZOL-UHFFFAOYSA-N 464.521 5.116 0 40 JKAB COc1ccc(Br)cc1CN(C)Cn1nc2cc(C)c3ccccc3n2c1=S 3570091 AEWUSBIPJYKGKG-UHFFFAOYSA-N 457.397 5.188 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)c(Br)cc1O 3769111 RCRMZVAZSVGVDK-REZTVBANSA-N 486.746 5.582 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1 4089928 XJJGMXAYNLCTHT-UHFFFAOYSA-N 494.016 6.762 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2nnc3c(C)cc4ccc(C)cc4n23)c1 6089787 SGTVWPFSZPGJOV-UHFFFAOYSA-N 450.564 5.028 0 40 JKAB CCOc1cc(C(=O)NC(=S)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(OCC)c1OCC 8443398 OPEHFVMQMBQWOA-BTVKBFDZSA-N 474.667 5.092 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 8590389 FCNVWJMVIKAWMC-SANMLTNESA-N 485.555 6.026 0 40 JKAB Cc1cc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C)c(C)n1CC(F)(F)F 8719687 GKCZSOMHEFKAFQ-UHFFFAOYSA-N 472.920 5.003 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1F)c1ccc(Cl)cc1 8810081 KQKKQTZEEPOKSZ-UHFFFAOYSA-N 472.847 5.551 0 40 JKAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810153 ZMOYNQAPWUSENX-MRXNPFEDSA-N 460.958 5.031 0 40 JKAB CCCCCC(=O)NC(=S)Nc1cc2nn(-c3ccc(N(CC)CC)cc3C)nc2cc1C 8831226 OBSHEDXBFCGURQ-UHFFFAOYSA-N 466.655 5.277 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1Cl 8835187 RUZHIMVKNUGFER-UHFFFAOYSA-N 495.988 5.996 0 40 JKAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc5c(C(C)=O)c(C)oc5c5ccccc45)ccc1c23 8870441 OEEMYIZSVSJSRA-UHFFFAOYSA-N 498.560 6.031 0 40 JKAB C[C@@H](c1nnc(SCc2nc(-c3cccc(Cl)c3)no2)n1-c1ccc(F)cc1)N(C)C 8892866 LBDZVTZHSANWSK-ZDUSSCGKSA-N 458.950 5.025 0 40 JKAB Cc1c(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cccc1-c1nc2ccccc2o1 8899655 LLSBLDQZJQMPJI-ZRDIBKRKSA-N 489.358 8.022 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1 8901186 XNIMOBIMXGJVAJ-UHFFFAOYSA-N 476.315 7.279 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@H]2C=Cc3ccccc3N12 8997413 LSYXIWVSRQLKKR-YGGCMVMVSA-N 496.566 5.680 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cccc(C(=O)O)c1 9064755 JDDZVLBIRGVKPM-RMKNXTFCSA-N 461.326 5.478 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OCc3ccc(F)cc3)cc2)cc1 9129572 VPQAUGJTOGTEGR-MFMCTBQISA-N 498.985 7.609 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1ccccc1 9200763 KGENDXLVBKJNGQ-MRXNPFEDSA-N 466.463 5.185 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2cccc(C)c2)cc1 9273516 WCFDOXPMKQFTKK-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1cccc(C)c1 9308003 BSZJAFKNRIZGKE-UHFFFAOYSA-N 454.905 5.676 0 40 JKAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c(C(=O)c2ccccc2)c1 9367571 JCSGSPQITKYWGF-SFTDATJTSA-N 490.625 5.145 0 40 JKAB COc1ccccc1-c1nnc(SCc2cn3cc(Cl)ccc3n2)n1CCc1ccccc1 9403821 RHWDGNNOABHXCG-UHFFFAOYSA-N 476.005 5.790 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9435315 LZVDDFPLKLVLMG-UHFFFAOYSA-N 486.609 5.163 0 40 JKAB COc1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccccc1Cl 9493131 JBWLSYXTEDWKMG-UHFFFAOYSA-N 497.425 5.534 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nccn1-c1cccc(C)c1C 9594149 JRGBMRDICDOQFZ-UHFFFAOYSA-N 467.620 5.132 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCC(C)CC3)N=C2c2ccc(Cl)c(Cl)c2)cc1 9599364 VUANEOSNRIBTJV-UHFFFAOYSA-N 490.456 6.482 0 40 JKAB Cc1ccccc1Cn1c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)c2c3c(sc21)CCCC3 9615744 NNWJHDRUHHNXIX-UHFFFAOYSA-N 471.409 5.756 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(COc2ccccc2Cl)n1-c1ccccc1)c1ccco1 9789197 DTEHAXIBFABZLN-MRXNPFEDSA-N 468.966 5.062 0 40 JKAB Nc1c(C(=O)Nc2ccc(Br)cn2)sc2nc3c(cc12)C[C@H](c1ccccc1)CC3 9804784 OUKXCUBVJGVFCO-CQSZACIVSA-N 479.403 5.561 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc1 9906635 FTDCOIZQBVWRSO-QGZVFWFLSA-N 459.571 6.107 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(C)Cc3cccs3)nnc2-c2ccccc2)cc1 10240071 SGHZGQITQKZBQL-UHFFFAOYSA-N 464.616 5.145 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 12374378 UYRIJJXETSRCGS-UHFFFAOYSA-N 491.638 5.780 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@@H]3Nc4ccccc4C(c4ccccc4)(c4ccccc4)O3)o2)cc1 12376055 LQOKMAUCRRJKHW-GDLZYMKVSA-N 473.528 7.078 0 40 JKAB COc1ccc(N2C(=O)[C@H](C)S[C@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1 12416947 WJWVPECCUIXCDT-IVCQMTBJSA-N 464.974 5.217 0 40 JKAB CCc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 12475250 LVKRZQPPVQOVIW-PMERELPUSA-N 494.639 5.891 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCO3)cc1 12476082 JIJZMAHXWWZTGX-HHHXNRCGSA-N 490.625 5.551 0 40 JKAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)CC1 12521950 CXRMJLSAFLGFHD-UHFFFAOYSA-N 459.512 5.105 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1cccc(N2CCCC2=O)c1 12533020 BVAQHAXYBBZILB-UHFFFAOYSA-N 489.988 5.085 0 40 JKAB O=C(CSc1nccn1C1CC1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 12534975 HHRHIDRFWCNJHN-UHFFFAOYSA-N 460.481 5.220 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OCc2ccccc2)cc1)c1ccccc1 12640030 HCAQZBJGBDFQQV-OAQYLSRUSA-N 450.538 6.009 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)N(C1=CCCCC1)C1CC1 12793046 TULZYINPNGKUFQ-UHFFFAOYSA-N 488.613 5.263 0 40 JKAB O[C@H](COCc1ccc(Cl)cc1)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 12803135 YDIMRYFCOOVVIG-HXUWFJFHSA-N 490.412 5.563 0 40 JKAB CCOc1ccc(N2C(=O)N3C[C@H](c4ccc(CC)cc4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 12880690 DBYRQRVFLGOFMK-HLADLETHSA-N 479.580 5.959 0 40 JKAB biogenic CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)cc1 13025463 GUSADGHZHPFYOO-MHZLTWQESA-N 474.601 5.472 0 40 JKAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)[nH]c(=O)c2c1C 13146310 HAKIINGQVWYBGL-LBPRGKRZSA-N 491.063 5.639 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccnc1)N(C(=O)c1ccc(Cl)nc1)C1CCCCC1 13150617 CMIUDBSUFRSZNC-QHCPKHFHSA-N 455.002 5.095 0 40 JKAB CCC[C@@H](CNC(=O)CSc1nnc(-c2ccco2)n1C)c1ccc(Cl)cc1Cl 13164591 BHDOQLBRTLSKOX-ZDUSSCGKSA-N 453.395 5.174 0 40 JKAB O=P1(Nc2cc(C(F)(F)F)ccc2Cl)C=C(c2ccccc2)OC(c2ccccc2)=C1 13304825 UVNGCRGRNPBIDS-UHFFFAOYSA-N 461.807 8.076 0 40 JKAB CCCc1nc2ccc(NC(=O)c3cccc(Cl)c3)cc2c(=O)n1Cc1ccc(Cl)cc1 13513571 MDQRGCGXTSROQQ-UHFFFAOYSA-N 466.368 5.956 0 40 JKAB COc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 13669903 OZKZAQGCRXQKHR-FQEVSTJZSA-N 480.630 5.065 0 40 JKAB COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 13750890 COLRNCLXYGUNNM-FSSWDIPSSA-N 469.324 5.053 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cc4ccc(O)cc4o/c3=N\c3cccc(C)c3C)n2)c(C)c1 13940811 KVTDMRSKWAPWOU-HYOGKJQXSA-N 495.604 6.980 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4ccccc4C)ccc3o2)cc1NC(=O)c1ccccc1C 13946263 DNESKCLPJPDMTD-UHFFFAOYSA-N 475.548 6.925 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccccc3C)nc2C(=O)Nc2ncc(C)s2)cc1 15860658 ZWSORDCGMVQQRA-UHFFFAOYSA-N 478.668 6.554 0 40 JKAB COc1cc(CN(C)C(=O)Cc2ccc(Br)cc2)ccc1OCc1ccccc1 18134685 WGQOHTKRXMLKTF-UHFFFAOYSA-N 454.364 5.238 0 40 JKAB Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2ccc(Cl)c(Cl)c2)n1 18199129 SZMQHNQINNICEO-UHFFFAOYSA-N 453.160 6.790 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 19856459 RXOFMDJJVKIJMG-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(Cl)cc3)cc2)cc1C 20019965 OWTKBIGPXMTNTK-GOSISDBHSA-N 472.994 5.014 0 40 JKAB CCCCCCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccccc4C)CC3)C2=O)cc1 20265892 SBUMLXQHTMDGED-LHLOQNFPSA-N 493.673 5.770 0 40 JKAB CSc1nc(NC2CCCCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20357782 NQPVYAHTJXVPKG-UHFFFAOYSA-N 499.706 5.394 0 40 JKAB O=C(NCCCc1ccccc1Cl)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20482818 DXUBOGBKMOOOJS-UHFFFAOYSA-N 463.386 5.157 0 40 JKAB COc1ccc(C)cc1N(CC(=O)N[C@@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1 20492479 CJVBAEAHWMBOEB-DEOSSOPVSA-N 480.630 5.103 0 40 JKAB CC(C)Cc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(F)cc3)nc2s1 20582914 UVJVITBJCBQWEW-UHFFFAOYSA-N 468.579 5.033 0 40 JKAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc4ccccc4n32)cc1 20970254 QOARUNKGEXSOQK-RUZDIDTESA-N 454.530 5.371 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CCC2)NC1CCCCC1 21601395 IGKNKRFQWUDOIP-HMMYKYKNSA-N 498.579 5.446 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 22537304 DHZFAPBJWFJPPA-XYOKQWHBSA-N 455.341 5.812 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CN3CCN(Cc4nc5ccccc5s4)CC3)cs2)cc1 22780856 ZHUKEAFRLYBWEK-UHFFFAOYSA-N 491.686 5.318 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4cc(F)ccc4C)nc23)cc1 23126913 ZDOZEGXXRFMNQP-UHFFFAOYSA-N 453.564 5.149 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3n2)cc1 26124730 DWNJMTZQNYEONZ-UHFFFAOYSA-N 458.905 5.903 0 40 JKAB CCCCC1=N[C@H]2Sc3c(SCc4ccc(Br)cc4)ncnc3[C@@H]2C2=C1CCC2 26464313 FTTYRLGZQIPYJM-UGKGYDQZSA-N 486.504 7.172 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccccc3C)nc2C(=O)Nc2ccccc2)cc1 28403749 XCUNTOIDZZKHCI-UHFFFAOYSA-N 457.624 6.789 0 40 JKAB Cc1nc(CSc2ccccc2C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)no1 29680468 RBZINNGTQOZQPG-UHFFFAOYSA-N 472.286 5.704 0 40 JKAB COc1ccc(-c2nc3c(s2)CN([C@@H](C(=O)O)c2c[nH]c4ccc(Cl)cc24)CC3)cc1 31815643 SYOPCCDMABVHKT-OAQYLSRUSA-N 453.951 5.137 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 32119251 GOLFVESDOJMWTI-UHFFFAOYSA-N 476.168 6.393 0 40 JKAB COc1cc2sc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)nc2cc1Cl 32127945 FVFYTNCCMLNQQK-UHFFFAOYSA-N 491.219 5.501 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)NC[C@@H](C)c3nc4ccccc4n3C(F)F)c2Cl)cc1 32855854 IXNHEIKMXNFYTE-OAHLLOKOSA-N 471.939 5.480 0 40 JKAB CCN1CCN(CCCNc2nc(CSc3ccccc3)nc3sc(C)c(C)c23)CC1 32916251 GSIBLOLJNYHMQH-UHFFFAOYSA-N 455.697 5.040 0 40 JKAB CCc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)Nc2ccc(F)cc2)cc1 32984588 AZDJXJSXGUGKAF-UHFFFAOYSA-N 494.613 6.194 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)cc1 33000718 GLNSHJDTDMPRIO-UHFFFAOYSA-N 484.002 5.941 0 40 JKAB O=C1N=C(N2CCN(c3ccccc3F)CC2)S/C1=C\c1ccc(-c2ccccc2Cl)o1 35042880 BNJAXYPFURXJLC-JCMHNJIXSA-N 467.953 5.532 0 40 JKAB CCOc1cc(/C=C2/S/C(=N/c3ccccc3F)NC2=O)ccc1OCc1ccccc1Cl 35645736 XENYRJQTBMTEBQ-OEAKJJBVSA-N 482.964 6.348 0 40 JKAB COc1ccccc1OCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)c2ccccc2)s1 35671768 YBFUOEHOPPYWDM-UHFFFAOYSA-N 459.527 5.089 0 40 JKAB COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1OC 38753766 BMQUQBDYYGCETI-UHFFFAOYSA-N 488.993 5.038 0 40 JKAB CSc1nnc(CCCNc2nc3c(Cl)c(C)nn3c3ccccc23)n1C1CCCC1 40012286 PXFNJKUQXRIUCQ-UHFFFAOYSA-N 456.019 5.318 0 40 JKAB Cc1cccc2[nH]cc(C3=CCN(C(=O)C[C@H](NC(=O)c4ccccc4)c4ccccc4)CC3)c12 40093628 LSGQGXVWSTUSMV-MHZLTWQESA-N 463.581 5.653 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)nnc2c1-c1cccc(Cl)c1 40385149 DDAMTOCVABTRGZ-UHFFFAOYSA-N 475.858 5.171 0 40 JKAB Cc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)cc1Br 41091733 RNPSMZLJOJBTSW-UHFFFAOYSA-N 499.474 5.162 0 40 JKAB CCOc1ccc(-c2nc(CN(c3ccccc3OCC)S(=O)(=O)c3ccccc3)c(C)o2)cc1 48989803 SUBUOJFMHKQCHJ-UHFFFAOYSA-N 492.597 5.843 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C2=NC(=O)S/C2=C\c2ccccc2)cc1 54201690 MXCJWXGTNLIFNG-CGBWALKFSA-N 489.600 7.306 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nc3ccsc3c2=O)c1 67216805 MHFBMBSILSEZKZ-IBGZPJMESA-N 477.655 5.294 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n(-c3ccccc3)c(=O)c2[nH]1 67236704 AZFHPDZLBYLNCG-UHFFFAOYSA-N 492.910 5.425 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3)C2)c(OC)c1 95945255 MWBBOSPSFIAKFQ-GOSISDBHSA-N 455.308 5.051 0 40 JKAB COc1cc2nc(SCc3ccc(Cl)cc3Cl)n(Cc3cccs3)c(=N)c2cc1OC 100927345 SHVHJSCNQWOBBI-UHFFFAOYSA-N 492.453 6.242 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@@H](C)[C@@H]4C[C@H]5CC[C@H]4C5)cc3n2)s1 102649199 FMEAUWKTIKVAJF-YXWQFLTLSA-N 462.541 5.594 0 40 JKAB Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2ON1c1ccccc1 102767815 JKWILGWXNXPJPA-YPAWHYETSA-N 452.432 5.065 0 40 JKAB O=S(=O)(Nc1ccc(Br)c(C(F)(F)F)c1)c1cccc(Br)c1 107216664 SWJODSDPJMULMI-UHFFFAOYSA-N 459.081 5.031 0 40 JKAB COc1cc(C(=S)N2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl 107739058 LXKWVGLFPOJKSY-UHFFFAOYSA-N 491.234 5.351 0 40 JKAB CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CC[C@H](C)CO4)[C@@H](C)[C@@H]32)C1 118920685 BNSKYFUGMLMCLM-LHYMGQIBSA-N 486.737 7.145 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222532585 MCXBAAUDRJFLLK-LVXARBLLSA-N 466.666 5.647 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222546900 HWKLVYGXNZPDAI-MUUNZHRXSA-N 472.629 5.095 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 222751790 OBJVGHYIWLEEFI-AREMUKBSSA-N 499.001 5.573 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 222754535 YWIYEJWMQROTAG-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB Cc1cccc(N(CC(=O)NCc2cccc3ccccc23)S(=O)(=O)c2ccc(Cl)cc2)c1 222848428 AKRRAMDVDQZPFF-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)Cc2ccccc2)cc1 223063335 MRWDYFMROMCVCI-PMERELPUSA-N 492.619 5.194 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 223286497 OQIIYKBQOIPGNV-LJQANCHMSA-N 473.853 5.682 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 223316139 PZEWYGBPEDPDQB-QFIPXVFZSA-N 461.071 5.604 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)C 223451695 PJYMVHQFYJKDIL-SANMLTNESA-N 476.592 5.104 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223494774 KVPGEGAOCMBRHY-PMERELPUSA-N 480.583 5.845 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 223529305 BYWHTZZQTVZYSO-OAQYLSRUSA-N 479.448 5.711 0 40 JKAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NC2CCCC2)c1 223806237 DTEURGZRTZSUKK-QFIPXVFZSA-N 497.639 5.365 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223813742 DXUJHTKUNLUXDL-SFHVURJKSA-N 493.500 6.011 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 223942970 PJTMXOAZXAUFIH-QHCPKHFHSA-N 493.475 6.219 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 223969124 PMPIRENONCSPLP-MRXNPFEDSA-N 497.463 5.842 0 40 JKAB COc1ccccc1Oc1ccc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)cn1 224009321 KUYBTPAUUPSFJE-UHFFFAOYSA-N 465.594 6.210 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 224180718 VSDXSQDNOOQZRR-HHHXNRCGSA-N 472.629 5.400 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)cc1 224215653 AHAGPOQQESCJLV-CLJLJLNGSA-N 455.583 6.226 0 40 JKAB COc1cc(NC(=O)c2ccc(OC)c(COc3ccccc3OC)c2)c(OC)cc1Cl 224247653 DPRCMJIVOVBGBA-UHFFFAOYSA-N 457.910 5.206 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224349080 CDMIIGZYWOXZAB-SANMLTNESA-N 477.048 5.746 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224353706 YOTZQGSTIQIDAA-SANMLTNESA-N 493.047 5.582 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 224371973 ZIOYEWUCXFIJGE-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 224448046 NDCWGCCBIRWAFR-QHCPKHFHSA-N 477.432 5.547 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224663408 STVITJKDBOHJFS-IBGZPJMESA-N 471.041 5.492 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224819744 QNPNEJWXBPNQAT-AREMUKBSSA-N 463.021 5.356 0 40 JKAB CCOc1ccc(C(=O)Nc2c(C)cccc2CC)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224822165 JZOFEWMWYWCJQM-UHFFFAOYSA-N 480.630 5.338 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 225059093 CFUSLESBMQNRQY-MHZLTWQESA-N 478.677 5.928 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1 225124283 FWRNIRCYSDKJAN-JOCHJYFZSA-N 489.454 5.087 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 225130356 ZHONCMQGMGMYGF-VWLOTQADSA-N 487.109 6.138 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225306462 BOWZHYURJYZUEG-WJOKGBTCSA-N 496.695 6.243 0 40 JKAB Cc1ccc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)cc1N1CCCC1=O 225342888 BDPCMUMMEFJQEV-UHFFFAOYSA-N 468.475 5.648 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 225633069 ZOWOEAKEAAICNU-AUSIDOKSSA-N 459.030 5.366 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]12C 253624631 SHCBCKBYTHZQGZ-UKZZDSIPSA-N 476.742 5.471 0 40 JKAB biogenic O=C1CCCN1CCOc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1ccc3ccoc3c1)C2 257240824 HVIJCOWGNYCBBO-ZEQRLZLVSA-N 472.585 5.060 0 40 JKAB Fc1ccccc1COc1ccc2ccccc2c1CNc1ccc(Br)c(Cl)c1 408559777 WMWDRGUQFSGPAG-UHFFFAOYSA-N 470.769 7.586 0 40 JKAB O=C(CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1)Nc1ccc(Br)cc1 408564083 XNKLBTPZXJITOK-UHFFFAOYSA-N 498.160 5.296 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C(=O)c3ccc(C)cc3)C(=O)[C@@H]2C1 408655877 SAKRIXPOFBACST-FFZOFVMBSA-N 499.394 5.272 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 408660985 AJRXDUUTTMPXLE-UMEGOILYSA-N 481.589 5.498 0 40 JKAB COc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 408669604 XFPYODBEVKWXGR-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Br)cc1Cl)Nc1cccc(Cl)c1 408670154 YLEIKERFLQYBHH-UHFFFAOYSA-N 488.165 5.047 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 408677783 RNEBRRILQNLIHO-UHFFFAOYSA-N 488.587 6.417 0 40 JKAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 408678018 DHHHNGXKJOCNSH-NRFANRHFSA-N 488.993 5.254 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1C 408694936 KLIURVWRXDVVRR-INIZCTEOSA-N 493.412 5.817 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc(SCc4ccccc4Cl)sc3c1)[C@H]1C=C[C@H]2C1 408750469 NMVRWYWCUFXRBA-QCQDVHPSSA-N 452.988 5.554 0 40 JKAB COc1ccc(-c2sc(NC(=O)c3ccc(OC)c(Br)c3)nc2-c2ccccc2)cc1 408821086 CFJQTCOSPDHCIF-UHFFFAOYSA-N 495.398 6.509 0 40 JKAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(C(C)C)cc5)c(=O)n42)c2ccccc2CC3)c1 408843974 SXYFWVLLQXVKTK-NULZLWRNSA-N 492.644 5.451 0 40 JKAB Cc1cccc(C2=N/C(=C/c3ccccc3OC(=O)c3ccc(Cl)cc3Cl)C(=O)O2)c1 408844399 OIWGFMVBCUKCBA-UDWIEESQSA-N 452.293 5.866 0 40 JKAB O=C(NCCSC1CCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 409025007 PGLWPPHXCBVJEY-VWLOTQADSA-N 454.661 5.257 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O 409066480 NEKYZOUKJAEVKM-IKMPRTQCSA-N 465.502 5.156 0 40 JKAB O=C1N/C(=C\c2cc(Br)ccc2OCc2ccccc2F)C(=O)N1C1CCCCC1 409087014 AACLKBARMNFKLD-MOSHPQCFSA-N 473.342 5.393 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCc1cccc2ccccc12 409116423 MKFMRLYYNLJRSR-UHFFFAOYSA-N 452.381 7.655 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N1CCCc1ccccc1 409125415 MIROXXXZJNYFBG-LFVJCYFKSA-N 498.431 7.242 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2cc(C)cc(C)c2)cc1OC 409139958 CESHKYYFNVLEQV-UHFFFAOYSA-N 496.629 5.278 0 40 JKAB Clc1ccc(COc2ccc(CNc3ccccc3Cl)cc2Br)c(Cl)c1 409178887 JHZPZNHCKXQWRA-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB Cc1ccc(NC(=O)COc2ccccc2/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 409189205 FSEQSWFIFXEMFW-HYARGMPZSA-N 478.957 5.907 0 40 JKAB CCOc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)ccc1OCc1cccc2ccccc12 409191021 YQRVDAABOHFCND-UCQKPKSFSA-N 461.543 5.462 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409238128 CHCREMKGBJVGEO-CAOOACKPSA-N 469.752 5.537 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)cc1 409331053 CDDFJCZFZNVYLL-QUKDMSEQSA-N 499.950 5.179 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cc2ccccc2o1 409358152 KODOFRXOWJZLNA-UHFFFAOYSA-N 480.899 6.114 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)c2ccccc21 409363796 VEJQCNQXOHPOHD-HMAPJEAMSA-N 463.559 5.125 0 40 JKAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3cccc(OCCCn4ccnc4C)c3)CC2)c1 585270191 CSULEOZTXHSXCE-UHFFFAOYSA-N 484.040 5.028 0 40 JKAB CCCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc3ccccc23)cc1F 606422311 LYZCBVJAPJGIJM-UHFFFAOYSA-N 493.582 6.941 0 40 JKAB CC1=NN(c2ccccc2)C(=O)[C@@H]1C(c1cc(Cl)ccc1O)[C@H]1C(=O)N(c2ccccc2)N=C1C 1505840525 KZFJTDZELZDZFF-ZEQRLZLVSA-N 486.959 5.207 0 40 JKAB CCOc1ccc2ccccc2c1[C@H]1Oc2nc(SCC)nnc2-c2ccccc2N1C(=O)CC 684611 QDAGGHWJFVHLEM-AREMUKBSSA-N 486.597 6.037 0 40 JKAB CC[C@H]1CCCCN1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 848579 LDNMQNUDRDYUAG-AWEZNQCLSA-N 454.855 5.612 0 40 JKAB COc1cc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)cc(C)c4)coc3c2)cc(OC)c1OC 940094 LGTOCSHNUOISTE-UHFFFAOYSA-N 476.481 5.447 0 40 JKAB O=C(NS(=O)(=O)c1cnccc1Sc1c(Cl)cccc1Cl)c1ccc(Cl)cc1 987843 KKAMRGGXEMKYJG-UHFFFAOYSA-N 473.790 5.312 0 40 JKAB COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(OC)cc3)nc3c(Cl)cccc23)cc1 992740 RZHFSBWFKNIMSM-UHFFFAOYSA-N 461.901 5.612 0 40 JKAB Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)c4cccnc4)sc3C)ccc21 1354523 WHAFFNMURVAGRA-UHFFFAOYSA-N 454.555 5.277 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cc1ccsc1 1364915 WFAOBWOLCINEHK-DEOSSOPVSA-N 454.567 5.242 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)c(C)c1 1372262 BXTILAVGTFRVPP-UHFFFAOYSA-N 451.621 5.182 0 40 JKAB Cc1cnc(SCc2ccc(Cl)cc2Cl)nc1SCc1ccc(Cl)cc1Cl 1678984 FPBTVZLMBPKQCP-UHFFFAOYSA-N 476.281 7.983 0 40 JKAB CCc1ccccc1NC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3ccccc3CC)cc2)cc1 1768174 LOESTVUFUWTRPS-UHFFFAOYSA-N 492.623 7.690 0 40 JKAB CCCCCCSc1nnc2n(CC)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 1905487 NBCFRWOHFUKEFY-UHFFFAOYSA-N 450.652 6.008 0 40 JKAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)COc1cc(C)ccc1C(C)C 1944065 XGLBSISGNDSGME-UHFFFAOYSA-N 481.614 6.440 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(Cl)cc1Cl 2181052 BJVMHDLGNGLADJ-UHFFFAOYSA-N 451.400 6.708 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccc(Cl)c(Cl)c2)n1C1CCCCC1)CCC3 2183018 AXQGXRRQFPFXAP-UHFFFAOYSA-N 465.471 7.051 0 40 JKAB COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3c(Cl)cccc3Cl)cc12 2206238 UMLMKACETBANGE-UHFFFAOYSA-N 488.161 6.193 0 40 JKAB biogenic CCCCCCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccccc2)c2ccccc21 2279264 YFGGNUAZBVQXIN-NEKDWFFYSA-N 454.614 7.170 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1cccc(C)c1 2453780 IJOLOLPZLAJKRQ-UHFFFAOYSA-N 499.665 6.589 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)c(C)c4)n2)Cc2cccc(C)c2O3)cc1 2713411 WQOPILVWEHZDGA-UHFFFAOYSA-N 497.620 6.505 0 40 JKAB CCCCn1c2ccccc2c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)nc21 2746347 UWJAAKXNXGHOPF-UHFFFAOYSA-N 497.649 6.701 0 40 JKAB Cn1c(SCC(=O)N(Cc2ccccc2)c2ccccc2)nnc1-c1cc(Br)cs1 2793470 KAMUQWPAJXCIEV-UHFFFAOYSA-N 499.459 5.632 0 40 JKAB COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc(OC)c1OC 3228497 YJGMZGOHGHQPDD-MVIFTORASA-N 488.751 5.256 0 40 JKAB CCOc1ccc(-n2c(SCCCc3ccccc3)nnc2-c2ccc(Br)cc2)cc1 3284064 HZDPARUJWAORND-UHFFFAOYSA-N 494.458 6.820 0 40 JKAB Cc1ccc(NC(=O)[C@@H](OC(=O)/C=C/c2ccc(Br)o2)c2ccccc2)cc1Cl 3284374 KMZFLKUSPFBOJT-ACUNGTFPSA-N 474.738 5.940 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(C)n1CCc1ccc(F)cc1 3364768 WOHUEWMWURCDAG-UHFFFAOYSA-N 472.560 5.887 0 40 JKAB O=C(NCCC1=CCCCC1)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=S)[nH]c2c1 3630265 VXGGXIRHAZMZON-UHFFFAOYSA-N 473.520 5.687 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1 4122703 KYDBCPSCPOWREW-UHFFFAOYSA-N 495.879 5.543 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccccc2Cl)cc1 4185654 COQQAPMKHMNMSO-UHFFFAOYSA-N 460.817 7.495 0 40 JKAB COCCCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc(C(C)(C)C)cc1 6075531 NQYFEIROFZLEDV-UHFFFAOYSA-N 456.587 5.149 0 40 JKAB CC1(C)C[C@@H](NC(=O)Nc2ccc(Cl)cc2)C[C@@](C)(CNC(=O)Nc2ccc(Cl)cc2)C1 6232551 PGUMYISREQZMIK-HYBUGGRVSA-N 477.436 6.522 0 40 JKAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCC(Cc4ccccc4)CC3)cc2c1 6409095 HXXRYWGVWSGJHT-MUUNZHRXSA-N 496.659 5.372 0 40 JKAB Cc1cc(C)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c2c1 8383525 QMBGCLQTYRZIIR-UHFFFAOYSA-N 458.561 7.350 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1cccc2c(Br)cccc12 8429975 SEOKNQFFIRVIIF-UHFFFAOYSA-N 456.343 6.706 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)cc2)sc2nc(-c3cccs3)cc(-c3cccs3)c12 8451094 ALWVWYLJWBFNGY-UHFFFAOYSA-N 468.028 7.241 0 40 JKAB COc1ccc(OCCCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 8606471 WNFFGBUZOPPRFI-FQEVSTJZSA-N 490.003 6.078 0 40 JKAB Cc1cccc(-n2c(-c3sc(Nc4ccc(Cl)cc4)nc3C)nc3ccccc3c2=O)c1 8715544 KKPOJZLJPCUFTA-UHFFFAOYSA-N 458.974 6.523 0 40 JKAB CCOc1ccccc1N1C(=O)N2C[C@@H](c3ccc(CC)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789296 TUHLUEJAHGQTMZ-CHJDUVSTSA-N 479.580 5.959 0 40 JKAB biogenic CCc1ccc(Cc2cnc(NC(=O)c3oc4ccccc4c3COc3ccccc3OC)s2)cc1 8818935 CIRWZAZDTHEYLQ-UHFFFAOYSA-N 498.604 6.882 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C)oc2c1 8826497 IRECBNPBDIDGQS-IQMFZBJNSA-N 499.991 6.267 0 40 JKAB Cc1cc2sc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)nc2cc1Cl 8832029 RUECQLKDDOCTAV-QPJJXVBHSA-N 463.773 7.477 0 40 JKAB COc1cc(NC(=O)CSc2ccc(Cl)cc2)ccc1-c1cc2ccccc2oc1=O 8832390 CBYYGDYINYAREB-UHFFFAOYSA-N 451.931 5.853 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(Br)c(C)c3)cs2)cc1 8852999 LNARZOOZCRHAHB-UHFFFAOYSA-N 490.448 5.434 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1 8893497 OOOAOQOKYDXFOD-UHFFFAOYSA-N 486.380 5.615 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4ccc(C)c(Cl)c4)o3)sc2c1 8894013 IVIYJOIEYDHDSC-UHFFFAOYSA-N 484.990 5.603 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc5c(Cl)cccc45)cc3n2)cc1Cl 8900321 ZVNJFXFFSVBTDF-UHFFFAOYSA-N 477.351 6.450 0 40 JKAB CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc3ccccc3c1)c1ccccc12 8974108 LTRQQPWDOIDMLR-UHFFFAOYSA-N 487.577 6.805 0 40 JKAB CCN(CC)CCCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 9158300 MVNZRULIKAWAQN-UHFFFAOYSA-N 465.623 5.495 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)COc4ccc(Cl)cc4C)ccc3o2)c1 9189828 PGEBFGCCRXKSGL-UHFFFAOYSA-N 479.989 5.965 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cc(Cl)ccc2C)cc1 9238169 CQNNOXMZCOODKI-FCHUYYIVSA-N 476.005 5.613 0 40 JKAB CCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc(Cl)c(Cl)c1 9272214 CIIKTBRBIAOCHP-QFIPXVFZSA-N 495.410 6.253 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccccc1 9295171 AEAOYBQULGUKKS-DHIUTWEWSA-N 492.004 5.217 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)/C=C/c1ccccc1 9339705 ZGJOQAKRAPIRTO-DZZLQPGZSA-N 455.579 6.165 0 40 JKAB CCc1ccc([C@H]2C(C(=O)OCCOC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1 9427250 GGPPGKJJEJKWJC-QFIPXVFZSA-N 499.036 5.265 0 40 JKAB C[C@H](c1nnc(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)n1-c1ccc(F)cc1)N(C)C 9468532 OBWPGRKHPZUTCR-LJQANCHMSA-N 496.656 5.140 0 40 JKAB Cc1cccc(CCNc2nc3ccccc3c3nc(CCn4c(C)nc5ccccc54)nn23)c1 9831129 RAAIVFMPMGFBKK-UHFFFAOYSA-N 461.573 5.141 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)cc1 9834232 DSIHYNSGQSZIKR-UHFFFAOYSA-N 479.920 5.655 0 40 JKAB Cc1nc(Cc2nnc(SCC(=O)N[C@@H](c3ccccc3)c3ccc(Cl)cc3)o2)cs1 9865418 XVYWRZWBCZGQAG-NRFANRHFSA-N 471.007 5.077 0 40 JKAB O=C(NC[C@H](c1ccco1)N1CCCCCC1)c1cc(-c2ccc(Br)cc2)on1 11905244 OBVJIXFYAVULFJ-LJQANCHMSA-N 458.356 5.044 0 40 JKAB CC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)cc1 12226702 JIWKVGRNKJZGGO-UHFFFAOYSA-N 462.512 6.149 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1OC 12447068 YXWRUCLGCHYNHC-SANMLTNESA-N 468.557 5.598 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2C)o1 12475865 HVLIAJWUZOGTRI-LJAQVGFWSA-N 483.612 6.144 0 40 JKAB aggregator Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)c(-c3ncc[nH]3)c(-c3ccc(N(C)C)cc3)c12 12531163 YOVBRMYGIBOGRD-UHFFFAOYSA-N 470.580 6.519 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)c3ccc(CC)cc3)n2[C@H](C)c2ccccc2)cc1 12691656 GZZTYSXIULUCSN-OAQYLSRUSA-N 485.653 6.566 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)N(c4ccccc4CC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12874274 IRZDQGDTBVVHIX-DJUQAAIZSA-N 463.581 6.122 0 40 JKAB biogenic CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c1 13059158 UVHBJKGWWHNFSQ-KRWDZBQOSA-N 490.606 5.975 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCC(C(=O)Nc2ccccc2)CC1 13109954 VJLXIPAITZCJCG-AREMUKBSSA-N 457.574 5.034 0 40 JKAB CC(C)CCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1 13134052 DPWFDCLPKJSOPD-UHFFFAOYSA-N 482.959 5.861 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 13150429 DPJJPURMPAQSDS-UHFFFAOYSA-N 475.980 6.513 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13499312 PURMLDJEBBXDJR-SANMLTNESA-N 498.656 5.476 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 13499376 RWBHZZRJHXPPPT-VWLOTQADSA-N 478.641 5.314 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCc4nnc(-c5ccc(C)cc5)o4)n12)CCCC3 13499864 UGQMGBUXQRHDBI-UHFFFAOYSA-N 462.604 5.431 0 40 JKAB CCC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500111 PKYRGGXIRASGCU-AREMUKBSSA-N 484.648 5.352 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 13513454 REKHMPHJZSGSLE-UHFFFAOYSA-N 494.060 6.072 0 40 JKAB CC[C@H](C)NC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584581 ZJUMIKUHBCGSBI-AWEZNQCLSA-N 495.464 5.407 0 40 JKAB Cc1cccc(CNC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 13668080 HWWCEKRJRJWWGO-UHFFFAOYSA-N 470.594 5.321 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13679605 JHKDAJVJIUUSFD-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Br)c1ccccc1 13683796 NNBZVTKSCYKKNI-OAHLLOKOSA-N 487.781 5.611 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)Nc1ccccc1C(=O)NCc1ccccc1 13684089 GLSCDNALOVQYEH-UHFFFAOYSA-N 489.369 5.550 0 40 JKAB O=C(c1sc2cc(Cl)ccc2c1Cl)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 13749692 OLRCXLNBVQZSCY-LBPRGKRZSA-N 460.429 5.099 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)cc1OC 13770910 KLSHRBFCAYRKKV-ZBLYBZFDSA-N 460.530 5.353 0 40 JKAB CCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 13937375 MCXVHLAZTUBMAE-UHFFFAOYSA-N 480.442 6.166 0 40 JKAB CCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 13946139 ZFUCZRVEKUZWGJ-ZRDIBKRKSA-N 467.978 5.783 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 14154623 BEDVPNFJMIYLNM-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 14291003 NRCRZWDAIUKTAO-UHFFFAOYSA-N 490.412 5.278 0 40 JKAB COc1cc([C@H]2CC(=O)Nc3sc4c(c32)CC[C@@H](C(C)(C)C)C4)ccc1OCc1ccccc1F 15106929 DMJFNVKGWUVIKO-TZIWHRDSSA-N 493.644 7.100 0 40 JKAB FC(F)Oc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CCN2CCOCC2)cc1 15277266 BIPUCHTTXIKAKZ-ROMGYVFFSA-N 465.953 5.036 0 40 JKAB COc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCCCC2)cc1OC 15441131 MHVXKWVCWUBOTN-RUZDIDTESA-N 464.631 6.210 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1cccs1 15947643 IMMOFYMKWTUCHK-ASSNKEHSSA-N 468.600 5.981 0 40 JKAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(C(C)C)cccc3C(C)C)CC2)cc1 16044369 XOSUIBPFHCUQFX-JOCHJYFZSA-N 499.721 5.392 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 16401276 OAODJRZDJOUGJA-UHFFFAOYSA-N 462.512 5.607 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4ccc5ccccc5c4)c3)nc2c1 16610741 FILXNFHPSQHORE-LJQANCHMSA-N 450.538 7.179 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2cc(C)ccc2C(C)C)c1 16637072 DCOHUYUBTIUFOV-UHFFFAOYSA-N 462.015 5.402 0 40 JKAB O=C(O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1cc(=O)[nH]c2ccccc12 16684612 IBRMUWGHHJBFAF-QFIPXVFZSA-N 466.415 5.084 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccc(C(F)(F)F)cc4)ccc32)cc1 16954442 PNUQDXWVQAHNKB-UHFFFAOYSA-N 490.503 5.108 0 40 JKAB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 17884866 QELXDQHSKNAKKE-CYXNTTPDSA-N 490.531 5.064 0 40 JKAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)c1cc2ccccc2c(Br)c1OC 20139233 RVEDFRGGUTWFGW-UHFFFAOYSA-N 464.699 5.223 0 40 JKAB Cc1ccc(Cl)cc1N1CCN([C@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)CC1 20178467 CLRAWBDJMHNVGE-XMMPIXPASA-N 479.411 6.263 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3Oc3ccccc3)c(Cl)c2)cc1 20450532 NRZGJLYEQTZMOA-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)N[C@H](CC(C)C)c2ccccc2)cc1)S(C)(=O)=O 20492458 STLUVCXEAYZCMK-AREMUKBSSA-N 464.631 5.478 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2cccc(C)c2C)cc1 20495718 XWVFRQFKTYBRDF-SANMLTNESA-N 478.658 5.711 0 40 JKAB O=C1C[C@H](c2cccc(Cl)c2)Cc2nc3nc(SCc4cccc(Cl)c4)nn3cc21 20796323 KXXYJOTUGGSLFW-OAHLLOKOSA-N 455.370 5.636 0 40 JKAB COc1cccc(C(=O)Nc2ccc3nc(SCCOc4ccc(C)cc4)sc3c2)c1 20895134 MCLUMTMBJUFILZ-UHFFFAOYSA-N 450.585 6.037 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 22248993 KRDKMLRVGNHCJF-UHFFFAOYSA-N 499.338 5.060 0 40 JKAB Cc1ccc(N2CCC[C@H](C(=O)N(Cc3nc(-c4ccc(Cl)cc4)no3)CC(C)C)C2)cc1 22255926 QQQWRDBSQMXXRK-NRFANRHFSA-N 467.013 5.600 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2cc(Cl)c(OC)c(Cl)c2)cc1 22566358 JQHUTOWIBOETHT-UHFFFAOYSA-N 459.329 5.421 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@H](Nc2ccccc2C(F)(F)F)c2ccccc2)c1C 26770821 YZXNFKWHWDPPHZ-XMMPIXPASA-N 480.555 7.838 0 40 JKAB Cc1cc(C)c(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)c(C)c1 28209192 GPJKZXCFJNMPIY-UHFFFAOYSA-N 482.602 6.043 0 40 JKAB CCn1c(SCC(=O)Nc2c(Cl)c(Cl)cc(Cl)c2Cl)nc2ccccc2c1=O 28789419 YWZRVHYPUIGVIQ-UHFFFAOYSA-N 477.200 5.761 0 40 JKAB COc1cc2c(cc1OC)C(=O)[C@@H](Sc1nnc(-c3ccc(O)cc3)n1C1CCCCC1)C2 32093082 NZNNPANSHBCTGC-QFIPXVFZSA-N 465.575 5.073 0 40 JKAB Cc1cc([C@@H]2CCCN2Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)on1 32932611 PMGLRBRZJASCFR-FQEVSTJZSA-N 451.983 5.815 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 33546730 CPAPEPXHVBBRAY-AREMUKBSSA-N 471.534 5.268 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1cc(C)ccc1C 33615832 QXVQEUQACOFGQW-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/S/C(=N/c4ccccc4Br)NC3=O)cc2)cc1 35644996 AMSVANPSKWGTDN-HYARGMPZSA-N 479.399 6.228 0 40 JKAB Cc1cccc(NC2=NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)c1C 35646429 CEDWWAGWEUHWGK-NDENLUEZSA-N 453.361 6.408 0 40 JKAB CCOP(=O)(CCCCCCCCCCCCOc1c(F)c(F)c(F)c(F)c1F)OCC 39337608 DZBRWDRHVJJXNW-UHFFFAOYSA-N 488.474 7.928 0 40 JKAB COc1ccc2ncc3c(-c4ccccc4)c(C(=O)NCCc4ccc(OC)c(OC)c4)sc3c2c1 45944023 UWIQYGDMJINRJH-UHFFFAOYSA-N 498.604 6.115 0 40 JKAB O=C(Nc1cnccn1)c1cccc(NC(=O)C2(c3cccc(C(F)(F)F)c3)CCCC2)c1 58161458 NUBIQHJDCAOWPL-UHFFFAOYSA-N 454.452 5.198 0 40 JKAB Cc1ccccc1-n1nc(-c2nc(-c3ccc(Br)cc3)no2)c2ccccc2c1=O 64950192 KYKSZXBQTZYIQD-UHFFFAOYSA-N 459.303 5.174 0 40 JKAB CCCN(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72214687 UKPFNNVZNRONEK-NRFANRHFSA-N 459.612 5.067 0 40 JKAB COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN4C(=O)C5=C(CCCC5)C4=O)C=C3C)[nH]c2c1 77262073 HMOMBNONXOQWPN-YDHSSHFGSA-N 461.606 5.208 0 40 JKAB biogenic,in-vitro COc1cc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)ccc1O 79190642 YYYNXPWXUTUFAG-HEOSOXGZSA-N 494.540 5.029 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccccc1OCCC 100425598 NPFWRNKXZICNOF-GDLZYMKVSA-N 474.645 7.848 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(O)=C2[C@@H]1c1ccc(F)cc1 102788925 RALVWLJKPLNJAQ-PBBNMVCDSA-N 454.545 7.094 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1OC 106737273 SBFWKONHRMECFX-NKVSQWTQSA-N 475.950 5.493 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 138606414 QWZVWAFLEGKFGP-UHFFFAOYSA-N 494.975 5.958 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4c(Cl)cccc4Cl)C3=O)o2)cc1 214790196 SXHYESTVLKNNQS-RGVLZGJSSA-N 488.348 6.277 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)cc1 222727594 YPZOTCBTPBMJOR-SFHVURJKSA-N 453.966 6.979 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccccc1)C(=O)CCc1ccccc1 222765757 CXNQIVJZWBMGMK-IBGZPJMESA-N 469.412 5.660 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC)cc1 222825481 YQLNGFBCNSHGNK-RUZDIDTESA-N 499.438 5.321 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 222940264 OYJWYGBYKZQZPJ-GOSISDBHSA-N 485.455 6.411 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222994038 XWBXFIDUVODKFP-MUUNZHRXSA-N 472.629 5.040 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 223055953 CCBNTBVBKHFUFJ-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB CC(C)C(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223348221 DSPWZJCMOKDNRL-DEOSSOPVSA-N 469.412 6.036 0 40 JKAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cc(C)ccc1C)S(C)(=O)=O 223361444 LIUANWQUPNVBQG-REWPJTCUSA-N 474.667 5.166 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 223497024 HPZSKSABXPUPFP-HXUWFJFHSA-N 467.462 5.808 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 223628845 DNWHVMGGCYCTTP-NRFANRHFSA-N 465.421 5.267 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223692993 AHHYDKSSXVWIKL-SKCUWOTOSA-N 490.619 5.322 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(CC)cc1 224232879 WDANLCHROLHSFF-HHHXNRCGSA-N 493.047 5.448 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 224288814 JAXITKHQXSSRNK-RUZDIDTESA-N 499.051 5.738 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COCc1ccccc1 224352357 KZPVHIJWYMYYOI-UHFFFAOYSA-N 453.538 6.243 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224355409 CGAOSOKICCXYRX-RUZDIDTESA-N 485.068 5.883 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1COc1ccccc1 224362157 URHWJOKGHBQKJY-UHFFFAOYSA-N 473.310 5.521 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224407026 ULXMPNHLOIFAIG-JOCHJYFZSA-N 465.396 5.541 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccc(C(C)(C)C)cc3)c2)cc1 224523871 SXKUXRPNUWTCPY-UHFFFAOYSA-N 475.585 6.391 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)c(C)c1 224578893 AWLNDPTYRXQXSD-RPBOFIJWSA-N 475.017 6.020 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224778534 QRUQVODAIUIVPX-INIZCTEOSA-N 453.435 5.170 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)C 224793352 UYPRMYVLVVNDIH-AREMUKBSSA-N 463.021 5.356 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)c(OC)c1 224797642 HJPMRTHYTQQJLC-RRPNLBNLSA-N 499.640 5.138 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 224806849 AHSWWTBKENXZLU-AREMUKBSSA-N 499.482 6.659 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 224807950 KADBWXMZXDLNKV-OAQYLSRUSA-N 469.384 5.091 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)c1 224851102 DGHJIJANZJHQTA-LOSJGSFVSA-N 475.545 5.675 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)Nc1ccc(Cl)c(C(F)(F)F)c1 224886658 CZHZMQVHYNHBRI-UHFFFAOYSA-N 473.676 6.348 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)ccc1Br 224920513 XMRLXKOXQXWFDA-SFTDATJTSA-N 455.425 5.712 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(OC)c(OC)c3)o2)c(OC)c1 224934375 VVRPGVZHFYIWIW-UHFFFAOYSA-N 460.486 5.295 0 40 JKAB COc1cccc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)c1OC 225050434 YXPOZSYDULPVRC-UHFFFAOYSA-N 456.376 5.407 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 225524611 KSPJXZYOXHHXRE-ZJSXRUAMSA-N 452.639 5.393 0 40 JKAB Fc1ccc(COc2ccc(CNC(=S)Nc3ccc(CSc4ccccc4)cc3)cc2)cc1 225534066 AMRLDVZDCBCIMG-UHFFFAOYSA-N 488.653 7.184 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1sccc1C 225541424 UCMDJTUNAWZJIR-VXKWHMMOSA-N 450.633 5.015 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1C(C)C 225589235 GWMDSZKLRCMWQM-DQEYMECFSA-N 479.625 5.221 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2O1 225628521 ZIJXUWYXMRHSPP-XMMPIXPASA-N 478.614 5.081 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 225696647 ALZVAZCDFYQSHX-HRAATJIYSA-N 467.462 5.808 0 40 JKAB CCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1 226334113 ZDIZYRWZPYQZKY-VMPITWQZSA-N 477.125 5.753 0 40 JKAB COc1ccccc1C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)C1 257204055 ASWPKHSMPXFMIO-PMERELPUSA-N 486.612 5.045 0 40 JKAB COc1ccccc1CN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(C(C)C)cc1)O2 257234711 GUUPCDGASJVWKQ-SSEXGKCCSA-N 487.596 5.482 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1C(C)C 260914846 BSROQVXDJKMDFF-MSOLQXFVSA-N 481.058 5.121 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408529511 IHDWLUNDSGCFQP-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(OC)c2)cc1 408558399 UKAUBSXJUMPNOS-UHFFFAOYSA-N 475.372 6.030 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1)N[C@@H]1C[C@H]2CC[C@H]1C2 408583578 VMRDZECCSQMLAX-CORIIIEPSA-N 486.357 5.322 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OC(C)C)c3ccccc23)C(=O)O)o1 408631543 FLPMZHSITWVCFO-UUYOSTAYSA-N 496.972 6.557 0 40 JKAB Cc1cccc(C)c1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408643309 RFHQZKQSECDYHM-OAQYLSRUSA-N 456.586 6.385 0 40 JKAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1 408654063 JMNGGFMGZAHTOB-ZRGHVXQMSA-N 484.390 5.038 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1 408673069 YHRUHBIUBWWGLW-UHFFFAOYSA-N 498.535 5.273 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 408675349 HTOVRENKLVIWQU-UHFFFAOYSA-N 483.348 5.259 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(C)c(Cl)c3)n2)cc1 408693787 DODWLBWGYWFUND-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nc1-c1ccc(Cl)cc1 408696330 ZUAKKDLYYSGSEV-UHFFFAOYSA-N 480.955 6.941 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccccc3C)nc2-c2ccc(Br)cc2)c(C)c1 408696585 AYFPQRUOQDICBU-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(Cl)c2Cl)cc1-c1cccc2ccccc12 408727846 YBJXRVMQPZZYRN-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5cc(C)ccc5C4=C[C@H](c4ccccc4)[C@H]3C2=O)c(C)c1 408731737 MTUPIYYLNQFPEV-YFVWJHKLSA-N 463.533 5.134 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2s1)Nc1ccc(Cl)cc1 408748992 DHFUBCVAULPVCG-IAGOWNOFSA-N 486.018 5.360 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(Br)cc2)cc1 409036480 RMGXKJUXZHNHKV-JCMHNJIXSA-N 479.399 5.633 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)c(Cl)c3)C2=O)cc1 409053785 PLMQDAPSCWKTIA-QRVIBDJDSA-N 493.968 6.162 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409074262 LHIJIWCGZAQWIV-KEBDBYFISA-N 487.314 5.817 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCc1ccc(Br)cc1 409135654 RPAZEFYXNXMJNU-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCc1ccc(Cl)cc1Cl 409178002 ICFMIFWPWSFWRX-UHFFFAOYSA-N 490.726 5.813 0 40 JKAB Cc1c(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccccc1Cl 409192259 WBESRXITGDCBIC-ZVHZXABRSA-N 493.415 7.546 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C1=O 409232636 RXGHPUYDGTXZIM-LDADJPATSA-N 496.810 5.754 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(F)cc1 409236130 RGBVHOCFPXGHHS-OEAKJJBVSA-N 460.505 5.205 0 40 JKAB Oc1nc(-c2cc(Br)ccc2OCc2cccc3ccccc23)nc2ccccc12 409267735 OTHFKKJFLFDSMG-UHFFFAOYSA-N 457.327 6.497 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1CC 409349434 PVPLREHWKOPXHG-UHFFFAOYSA-N 459.413 5.329 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Br)ccc2C)c1 409380471 FCSDUCHVRSEVGX-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccc(C(C)(C)C)cc4)ccc3O2)cc1 585267716 PRWZGOGITQMHPO-YTTGMZPUSA-N 499.651 6.210 0 40 JKAB Cc1c(C(=O)N2CCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)[nH]c2c(Cl)cccc12 643553210 CNNPZXZDGCZVNO-UHFFFAOYSA-N 494.079 7.115 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2cccc(C(F)(F)F)c2)Cc2ccccc21 643554575 LUVNYHKLOPXZGJ-UHFFFAOYSA-N 474.567 6.691 0 40 JKAB CCN1CCCCCCN(C(=O)c2cccnc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583408 SQPOSQLRNCZWIH-SANMLTNESA-N 485.628 5.250 0 40 JKAB CC(=O)O[C@H]1O[C@H](COCc2ccccc2)C(OCc2ccccc2)=C1OCc1ccccc1 1560408808 YDOMIKFIKIRANI-NAKRPHOHSA-N 460.526 5.136 0 40 JKAB CC1(C)CC[C@@]2(C)CC[C@@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]5CC[C@@]43C)[C@H]2C1 2060989279 JFJQCVDVJJKAJJ-OKWYPFGUSA-N 458.727 7.314 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(-c3ccc(F)cc3)nc2N1 645582 ALELYWONWWPNPZ-OAQYLSRUSA-N 495.345 5.714 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(C)c(C)c1 713237 OVIYVSKSCKCUBN-UHFFFAOYSA-N 452.624 5.656 0 40 JKAB CC(=O)N(CN1C(=O)c2ccc(Br)cc2C1=O)c1ccc(Oc2ccc(Cl)cc2)cc1 853044 DDASVGQMSQXSLD-UHFFFAOYSA-N 499.748 5.501 0 40 JKAB O=C(CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1)NCc1ccccc1 900536 MPXKOAUJVAZJQN-UHFFFAOYSA-N 478.021 5.000 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)N(c1ccccc1)c1ccccc1 924448 OBXWBSZBLSGAAW-UHFFFAOYSA-N 481.556 5.925 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)nnc1-c1cccs1 1342508 NGNHRAICBQAPLF-UHFFFAOYSA-N 477.615 5.318 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3cccc(C)c3)cc2C)nnc1-c1cccs1 1342529 TYNFPBOUWYIWMA-UHFFFAOYSA-N 491.642 5.626 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(-c2ccc(C)c(Cl)c2)o1 1411717 HKROSFPNMFANRJ-UHFFFAOYSA-N 458.901 6.978 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nc3ccccc3o2)ccc1C 1839875 YJARFYFFBNOKOQ-MDZDMXLPSA-N 453.325 6.771 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc(C)c(-c4ccccc4)c3c(=O)n2-c2ccccc2)cc1 1927659 HPVATFONJDMETJ-UHFFFAOYSA-N 497.645 6.462 0 40 JKAB Cc1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)n(Cc5ccccc5)c4ncn3n2)cc1 2220255 HDZVENHWEFZLSR-UHFFFAOYSA-N 491.598 7.437 0 40 JKAB CCCCOc1cccc(C(=O)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)c1 2259282 CUVHSANWKGLNTA-UHFFFAOYSA-N 461.381 6.012 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CSc1ccccc1 2269910 MDNXSXPQQZLCBH-UHFFFAOYSA-N 473.619 6.990 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccc(Cl)cc23)cc1 2302819 NGLFRVGTWMVSGY-IBGZPJMESA-N 457.957 6.909 0 40 JKAB C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1S(=O)(=O)c1ccc(Br)cc1 2346735 JNCGTSPFAPSPJC-IERDGZPVSA-N 457.393 5.590 0 40 JKAB CC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(SCc5ccc(F)cc5)ncnc4c23)CO1 2378330 SYIPMCKFEVBSQW-UHFFFAOYSA-N 487.625 7.189 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)Nc2cccc(C)c2)CCCC3)cc1 2413924 OCBAVWDYIPTOJV-UHFFFAOYSA-N 473.620 7.589 0 40 JKAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CN(Cc2ccc(F)cc2)c2nc3ccccc3nc21 2428929 DAQRUDQBRSLCKB-UHFFFAOYSA-N 489.359 5.249 0 40 JKAB CCCOc1ccc(-n2sc3c(c2=S)-c2cc(C)cc4c2N(C(=O)C4=O)C3(C)C)cc1 2435729 ARQMDHCBJLUDCB-UHFFFAOYSA-N 450.585 5.811 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 2438885 DPWMBKZYPZWJGB-QHCPKHFHSA-N 468.534 5.778 0 40 JKAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1 2694941 VBFWCMBNBVDQLD-UHFFFAOYSA-N 459.936 5.122 0 40 JKAB CCOCCCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(oc3ccccc32)c1=O 2713570 MPHVSEIYKWQQML-UHFFFAOYSA-N 489.956 5.093 0 40 JKAB CC(C)(C)c1ccc(-c2cc(C(=O)NC3CCCCCCC3)c3cc(Br)ccc3n2)cc1 2765804 IKQQFZAOENBVFJ-UHFFFAOYSA-N 493.489 7.805 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3012249 OSNGNJYZADCDOG-HNAYVOBHSA-N 478.858 5.486 0 40 JKAB CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)O)nc32)cc1 3026741 XJQLDXAZLSYCJI-UHFFFAOYSA-N 469.613 5.015 0 40 JKAB Cc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc(Br)c2)c(C)c1 3223804 DORGQSAUNVXBHJ-UHFFFAOYSA-N 477.358 5.009 0 40 JKAB O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)c1cccc(Cl)c1 3241987 HSZYKCKAASACEI-UHFFFAOYSA-N 451.909 6.748 0 40 JKAB CCCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCCC3 3304400 DBOZEUXJXZUFMW-UHFFFAOYSA-N 483.446 5.179 0 40 JKAB CCOc1ccc(C(=O)CSc2nnc(SCC(=O)c3ccc(OCC)cc3)s2)cc1 3317944 HWGZGUHPJXWKFU-UHFFFAOYSA-N 474.629 5.286 0 40 JKAB CCOc1ccccc1Nc1nnc(SCCOc2cccc(Br)c2)s1 3352701 CYYNULGYLHNXHU-UHFFFAOYSA-N 452.399 5.614 0 40 JKAB COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)cc1OC 3582334 IWTJKSPPAOSIIW-UHFFFAOYSA-N 468.435 5.223 0 40 JKAB CCOC(=O)C1=C(C)N(Cc2ccccc2)C(C)=C(C(=O)OCC)C1c1ccc(COC)cc1 3851333 SULDXGSXLZRJTH-UHFFFAOYSA-N 463.574 5.107 0 40 JKAB biogenic O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)C(Cl)(Cl)Cl 4122005 TTWHYDIEDQZOKU-UHFFFAOYSA-N 488.671 5.017 0 40 JKAB COc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 6141990 NSICIQCKDUFAIT-RRFJBIMHSA-N 483.417 5.568 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(F)cc1 8383438 YQQVFVORWBVEHE-UHFFFAOYSA-N 481.523 5.708 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccccc3)nc3c(C)cc(Br)cc23)cc1 8383474 PLNUTAZRBXRSQG-GOSISDBHSA-N 488.381 6.709 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(-c4ccc(OS(=O)(=O)c5ccccc5)cc4)[nH]c(=O)c23)C1 8442237 VZMNFXJEZINPKD-QGZVFWFLSA-N 494.638 5.570 0 40 JKAB COc1ccc(-c2c3c(nc4sc5c(=O)n(-c6ccc(C)cc6)nnc5c24)CCCC3)cc1 8450788 QNWUKBIZJXUPGK-UHFFFAOYSA-N 454.555 5.253 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 8596712 XNBYCDMFXJADCV-IBGZPJMESA-N 484.637 5.572 0 40 JKAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 8600206 VCGGOBSXBPHRMO-UHFFFAOYSA-N 493.654 5.945 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 8606460 VMCZTWGUSPWCRJ-LJQANCHMSA-N 459.521 5.174 0 40 JKAB COC(=O)c1cccc(NC(=S)N[C@@H]2C=C[C@@H](c3c(C)nn(-c4ccc(C(C)C)cc4)c3C)C2)c1 8636270 JSZKNRQYNNQUKF-ZJSXRUAMSA-N 488.657 5.798 0 40 JKAB biogenic,in-vitro CC(C)=C[C@H]1c2c(c3ccccc3n(C)c2=O)O[C@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@H]12 8659484 LBLJNMFGSWDKRO-MATUZCBOSA-N 482.580 5.361 0 40 JKAB COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(Cl)cccc23)cc1 8722011 WRZQSHKVHBTFQW-UHFFFAOYSA-N 466.320 6.257 0 40 JKAB Cc1cc(C)cc(OCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)c1 8755036 IFFWQHMJWZOKOE-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB Cc1ccc(C(=O)[C@@H](Sc2nnc([C@H]3COc4ccccc4O3)n2C)c2ccc(C)cc2)cc1 8777254 IFBWPIGHYUWVRT-NOZRDPDXSA-N 471.582 5.661 0 40 JKAB CCCCOc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc(OC)c(Br)c2)cc1 8834511 NGCZCKQESUPKIG-FQEVSTJZSA-N 486.453 5.073 0 40 JKAB CCCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(C)n2)c1 8845990 TXNNJVWYWXCTGJ-XMMPIXPASA-N 458.489 5.564 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(CC)cc2)CC1=O 8871314 APJYKSRRMXFKSO-QFIPXVFZSA-N 469.585 5.597 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)[C@@H](C)Oc2ccccc2)cc1 8877743 KVQQIYLBWONLFQ-FQRUVTKNSA-N 475.585 5.239 0 40 JKAB Cc1ccc(NC(=S)NC[C@@]2(C)C[C@@H](NC(=S)Nc3ccc(C)cc3C)CC(C)(C)C2)c(C)c1 8892454 ZAWSLYKXQZMWLJ-DWACAAAGSA-N 496.790 6.778 0 40 JKAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccc(Br)cc32)cc1 8927688 PHHDTYCQMGKNHJ-SANMLTNESA-N 494.385 5.082 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(C(C)(C)C)cc1 9027521 DKGFNYCYWFTLGZ-UHFFFAOYSA-N 463.434 6.300 0 40 JKAB COc1ccc([C@H](CCNC(=O)C[C@@H](c2ccc(C)cc2)c2ccc(OC(C)C)cc2)C(C)C)cc1 9033875 BSCKYWUJJUGJHT-JSOSNVBQSA-N 487.684 7.259 0 40 JKAB biogenic CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1cccc(C)c1 9119109 SBYVNPGLHVXYEY-UHFFFAOYSA-N 492.616 5.485 0 40 JKAB CCC1=NN(c2ccccc2)[C@]2(SC(C(=O)OC)=NN2c2ccccc2Cl)c2ccccc21 9159476 IGACVGHPVXAYPU-RUZDIDTESA-N 476.989 5.825 0 40 JKAB Cc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)n(-c2ccccc2)n1 9183782 BUFMVJWYQQNIGA-QUCCMNQESA-N 466.467 5.290 0 40 JKAB Cc1ccc2c(c1)N(C(=O)CN1C(=O)c3ccccc3C1=O)C(C)(C)C[C@]2(C)c1ccc(Cl)cc1 9189991 QHTOWRMYLWFJJJ-GDLZYMKVSA-N 486.999 5.766 0 40 JKAB O=C(CNc1cc2c(cc1Br)OCCO2)Nc1ccccc1Oc1ccccc1 9224204 TZDOIGSVVGJJCN-UHFFFAOYSA-N 455.308 5.063 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)C[C@@H](NC(N)=O)c1cccc(Oc2ccccc2)c1 9254174 FUKYDSUGUADCDV-HXUWFJFHSA-N 453.926 5.188 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1 9295266 OESJLTBEJQLPIS-RPWUZVMVSA-N 489.576 5.011 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1Cl)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1 9504052 NCKFTWWKBHBQIJ-UHFFFAOYSA-N 477.373 5.012 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1O[C@@H](C)C(=O)NCc1cccs1 9575485 KNTDJCQNQWTFPC-KRWDZBQOSA-N 460.555 5.246 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 9593125 YRJBJXUDWWNWNR-JOCHJYFZSA-N 477.611 5.145 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc(C3SCCS3)cc2)c1 9634892 AIRNXXUSGGBNPB-UHFFFAOYSA-N 486.640 5.227 0 40 JKAB Cc1ccc(OCc2nc3ccccc3n2CC(=O)Nc2ccccc2Br)cc1 9635017 PHSZDXXINBLPIU-UHFFFAOYSA-N 450.336 5.325 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)ccc2OC)cc1 9638838 YAWBJTHHMOJXON-UHFFFAOYSA-N 458.514 5.807 0 40 JKAB COc1cccc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)c1 9679169 PSVOCUQRIGPZJP-XMMPIXPASA-N 474.358 5.906 0 40 JKAB COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Cl)c1OCc1ccccc1 9891864 GWJLNYQQNPKIHE-UHFFFAOYSA-N 482.964 5.075 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1ccccc1Cl 9906616 NRQYKKGVTVJKMR-UHFFFAOYSA-N 463.994 5.633 0 40 JKAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccs2)cc1 9934001 WQNWNBITOSYSKG-HSZRJFAPSA-N 477.586 5.212 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2C3=C(CCCC3)C(=O)N2[C@@H](C)c2ccccc2)c1 10058897 LTAUVZGPOPUSSF-WENCNXQZSA-N 462.593 7.359 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(Br)cc3F)ccc2C)cc1 10336491 GNUKQDKLJKYSCN-UHFFFAOYSA-N 477.355 5.258 0 40 JKAB CCOc1ccccc1C(=O)CSc1cc(C(C)(C)C)nc2c(-c3ccccc3)c(C)nn12 10491005 DSPZAEBDNBOAED-UHFFFAOYSA-N 459.615 6.376 0 40 JKAB Cc1cc(C(=O)COc2ccc(-c3ccccc3)cc2Cl)c(C)n1[C@H]1CCS(=O)(=O)C1 10851424 FMHRHLCFICEJNZ-FQEVSTJZSA-N 457.979 5.047 0 40 JKAB Cc1ccc([C@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 12193541 ZDKKUUHBMUXPHQ-FYYLOGMGSA-N 498.218 6.762 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1Br 12194987 MBCHHKPFHIHANW-NFBKMPQASA-N 469.766 6.353 0 40 JKAB CCN1CCN(c2nc3ccc(OC(=O)c4sc5ccccc5c4Cl)cc3s2)CC1 12489312 JZZXUIZVGPIXSG-UHFFFAOYSA-N 458.008 5.526 0 40 JKAB C[C@H](c1nnc(SCC(=O)Nc2ccccc2Cc2ccccc2)n1-c1ccc(F)cc1)N(C)C 12517188 MBFSQJOUETVCCG-LJQANCHMSA-N 489.620 5.351 0 40 JKAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)c1ccc(Cl)cc1NC(=O)c1ccc(F)cc1 12628378 DLHSPUIMQFRHOC-UHFFFAOYSA-N 486.881 5.748 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 12628746 SMWIKVMWJZMHAL-DEOSSOPVSA-N 487.629 5.309 0 40 JKAB Cc1sc2nc(CN3CCC(C)CC3)nc(Oc3ccc4c5c3CCCN5CCC4)c2c1C 12641007 CQYAFDDQDZYQON-UHFFFAOYSA-N 462.663 6.031 0 40 JKAB Cc1ccc(C)c(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)c1 12645564 KHHCZLSKMWXPEL-OAQYLSRUSA-N 450.608 5.075 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(-c3ccccc3)cc2)NC(=O)N1 12661200 BBTZQNMISAEVMM-JOCHJYFZSA-N 451.448 5.639 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1ccc(CN2CCCC2)cc1 12681877 IFNZDTWITBUDSR-UHFFFAOYSA-N 472.618 5.088 0 40 JKAB CC(C)n1c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)nc2ccccc2c1=O 12782908 LRBJDHOGAWFZEW-UHFFFAOYSA-N 457.599 5.299 0 40 JKAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1 12819448 NZCZNPNKHGRXRY-UHFFFAOYSA-N 486.018 5.047 0 40 JKAB O=C(OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1)c1cccnc1Cl 12938738 BSDQBPXCXUIERI-UHFFFAOYSA-N 481.936 5.388 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(OC)c(OC)c2)cc1 13025522 KXIQJFASZBEMED-AREMUKBSSA-N 492.572 5.142 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](CC)c3nnnn3C(C)(C)C)cc2c1 13033981 BJQVYKMJNQMAQJ-HSZRJFAPSA-N 450.631 5.118 0 40 JKAB Cc1cc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)ccc1Cl 13038947 ROVCGPXEQSFVNO-UHFFFAOYSA-N 458.008 6.006 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CCC2)NCc1ccco1 13150008 TWGDGJYGPGBQOZ-XDJHFCHBSA-N 486.955 5.831 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 13498025 LGVQIFZSMJGDSK-AREMUKBSSA-N 462.615 5.128 0 40 JKAB COc1ccc(OC)c(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13498257 KJUFUTWDZUKQPJ-HHHXNRCGSA-N 492.641 5.450 0 40 JKAB Cc1cccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)[C@@H](c2nnnn2C2CCCC2)C(C)C)c1 13500520 HURWMVDSSMWAPH-MUUNZHRXSA-N 498.675 5.689 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13500898 IHFPIRLXFOONCM-JOCHJYFZSA-N 462.598 5.105 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2COC(C)(C)C3)c(OC)c1 13554434 CVVZZOQLJPUUNE-UHFFFAOYSA-N 479.602 5.051 0 40 JKAB CC(C)(C)n1nnnc1[C@H](c1cccc(C(F)(F)F)c1)N(CCc1ccccc1)Cc1cccs1 13561901 BFCDMBFRVAAXMQ-QHCPKHFHSA-N 499.606 6.343 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2C)cc1 13647399 RCQMYXVPQVPYOT-JOCHJYFZSA-N 478.658 5.674 0 40 JKAB COc1cc(Cl)c(C)cc1-n1c(S[C@@H](C(C)=O)c2ccccc2)nc2ccccc2c1=O 14084522 VFWQSYZGDSRBKI-QHCPKHFHSA-N 464.974 5.779 0 40 JKAB CN(CC(=O)Nc1ccc(F)cc1)[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 14094453 LECYGJXEPNWGOC-JOCHJYFZSA-N 493.888 5.748 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCC(C)C)ccc2C)c1 14153339 IXEUTOKHCCGJLD-UHFFFAOYSA-N 493.629 5.051 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1 14272874 YVFYUNXKMGYKLK-UHFFFAOYSA-N 463.951 5.235 0 40 JKAB CCc1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 14273634 RTXMSODACPWFGU-UHFFFAOYSA-N 464.009 5.242 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 14273923 HLHAZYSREJHYLY-UHFFFAOYSA-N 479.945 5.474 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1cc(Cl)ccc1Cl 14275277 KVAUJSIKCXUSMK-UHFFFAOYSA-N 477.760 5.977 0 40 JKAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Br)cc1Cl 14276004 RMOLDSZBKRJIKC-UHFFFAOYSA-N 478.593 5.000 0 40 JKAB Cc1cc(C)c(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 14414700 RIVLTHLMOSZGBD-UHFFFAOYSA-N 499.076 6.020 0 40 JKAB CC(C)C(=O)N1c2ccccc2[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C 14607283 OSZAIADYGCOCCR-CLOONOSVSA-N 483.033 6.058 0 40 JKAB O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1nc(-c2cc(Cl)sc2Cl)cs1 14637608 CVYGEQSNUVAWLJ-UHFFFAOYSA-N 470.403 6.622 0 40 JKAB COc1ccc(NC(=O)[C@@H](OC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c2ccccc2)cc1 14679700 CXFGKINZURAFLA-QHCPKHFHSA-N 491.544 5.279 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(-c4ccccc4)csc3N2)cc(I)c1O 15947876 JRLQZBDNLZWSFP-QGZVFWFLSA-N 478.311 5.163 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl)c1cccc(C(F)(F)F)c1 16035506 BNRFPZVXDIOIOQ-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 16043039 JVVADJZDSMGGOB-YNQYOMFDSA-N 476.617 5.170 0 40 JKAB biogenic COc1ccc(C)cc1[C@H](C)NCc1nc(O)c2cc(Br)cc(Br)c2n1 16047186 UPSIVOPUPRMHRL-NSHDSACASA-N 481.188 5.028 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)ccc3o2)cc1 16691985 XQGXKZFPFKKVQE-UHFFFAOYSA-N 481.961 5.682 0 40 JKAB Cc1cc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)ccc1Cl 16903510 PEPUHDYCHVSMDG-NQIIRXRSSA-N 493.966 5.098 0 40 JKAB COc1cc([C@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)ccc1OCc1cccc(Cl)c1 17028237 HTZXRXRSWFNVEQ-HXUWFJFHSA-N 487.943 5.152 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2c[nH]c3ccccc23)cc1 17135968 YXDDCYSXAMCRMQ-UHFFFAOYSA-N 469.570 5.463 0 40 JKAB CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 18022874 RSYSVVPXMQQROL-ZRBLBEILSA-N 467.352 5.607 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 19818602 HEODSCSEWYZDNS-GOTSBHOMSA-N 459.933 5.005 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c(Cl)c1 20047648 DVYINDQSCRTXSH-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@@H](c1ccccc1)c1ccccc1C 20112272 JFGFIGYSGZNZTM-MHZLTWQESA-N 476.642 5.243 0 40 JKAB COc1c(C(=O)Nc2cccc(-c3ccc(CO)o3)c2)cc2ccccc2c1Br 20139262 QBHLFDUIUWVTEY-UHFFFAOYSA-N 452.304 5.616 0 40 JKAB COc1ccc(NC(=O)N[C@@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)c(OC)c1 20247498 CHXNJKCFBWLYRS-NRFANRHFSA-N 464.909 5.318 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2Cl)CC1 20528991 QINSCFFCKQUGCR-UHFFFAOYSA-N 478.818 5.050 0 40 JKAB COc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)cc1OC 20797548 XKJJGQGRVINBAY-XMMPIXPASA-N 474.948 5.635 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2C)ccc1OCc1ccc(Cl)cc1Cl 20880488 YUYPMLMBHCEVMQ-UHFFFAOYSA-N 460.357 6.590 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 22510727 HVDCKTQGVIJHKS-SFHVURJKSA-N 470.616 5.232 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1C 22606189 FPJVCHZAXFLBAN-WOJBJXKFSA-N 480.605 5.382 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1cccc(I)c1 22818562 QDHZIOHAHHHDJD-UHFFFAOYSA-N 498.320 5.977 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@H](c2ccc(Cl)cc2)N2CCN(C)CC2)c1C 23292183 QAWJMVRCMNMDJT-QHCPKHFHSA-N 454.039 5.607 0 40 JKAB O=C(Nc1nc(-c2ccccc2)cs1)[C@H]1CCCC[C@H]1C(=O)OCc1cccc(Cl)c1 24522535 MQFPHXJQXCYMLE-VQTJNVASSA-N 454.979 5.952 0 40 JKAB COc1ccc(CCC2CCN(Cn3nc(-c4ccncc4)n(Cc4ccco4)c3=S)CC2)cc1 24974351 ISFKSXKVESLAPS-UHFFFAOYSA-N 489.645 5.428 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2cc(C)ccc2C)c1 28047531 STQHPWOSTVYDMQ-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB CCCOc1cc2sc(NC(=O)COc3ccc(Br)cc3)nc2c2cccnc12 28291197 OKCKRJZESGOFAT-UHFFFAOYSA-N 472.364 5.413 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1C 32116614 MIKWTNCLKQDULH-UHFFFAOYSA-N 496.386 5.707 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C)c(C)c3)nc2c1 32116765 IHSHWBRQVORJCM-UHFFFAOYSA-N 481.577 6.400 0 40 JKAB Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)Nc1cccc(Cl)c1Cl 32610730 ZIWAZDPNCFAFGN-UHFFFAOYSA-N 473.282 6.506 0 40 JKAB CC(=O)Nc1cc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccccc2)ccc1F 32906640 OWNXQVFGQUJGMI-UHFFFAOYSA-N 479.515 5.496 0 40 JKAB O=c1cc(CSc2nnc(-c3cccs3)n2-c2ccccc2)nc2sc3ccccc3n12 32910297 HZPWVCJXEDFMKL-UHFFFAOYSA-N 473.608 5.511 0 40 JKAB CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1cc(=O)c2cc(C)cc(C)c2[nH]1 33064379 BDSORGLIFCWJSH-UHFFFAOYSA-N 476.646 5.925 0 40 JKAB CCN(CC)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc(C)c3)nc2c1 33077912 VZWNXVLCFDTCRK-UHFFFAOYSA-N 475.589 5.608 0 40 JKAB COc1c(Br)cc(C(=O)Nc2cccc(Cl)c2C)cc1OCc1ccccc1 33628558 KUBQKQQCADVXQJ-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2)cc(Cl)c1OCc1ccc(Br)cc1 33668798 IFUSSLAPGLITRW-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)o2)c1 33680195 VIYKCCNYAWVNNB-UHFFFAOYSA-N 469.563 5.070 0 40 JKAB COc1cc(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)cc(OC)c1OC 34798311 GPPODQAKCNTBQC-FVCAWTNISA-N 482.580 6.149 0 40 JKAB Cc1cc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)ccc1Cl 35271971 XCSJLYUKPGJLOD-UHFFFAOYSA-N 488.396 5.446 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)Nc1ccccc1Cl 35399933 QEYRLQQESHTHEJ-UHFFFAOYSA-N 456.933 5.000 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN[C@H]2CCC[C@H](C)[C@H]2C)cc1 35401526 KWTDNYWMQJKEKM-UBHKBIFNSA-N 469.629 5.940 0 40 JKAB O=C1S/C(=C\c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1ccc(Cl)c(Cl)c1 38179661 XXHBLDHPOOGKKX-FMQZQXMHSA-N 482.186 6.474 0 40 JKAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 38771328 NBXNBAQHTORZJF-QHCPKHFHSA-N 488.993 5.254 0 40 JKAB Cc1cc2nc(CSc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)cc(=O)n2o1 41089717 CEDDXJOUDPVDIP-UHFFFAOYSA-N 458.902 5.325 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2c(-c3ccccc3)csc2c1=O 45972203 VNJRNLUUIMNZNP-UHFFFAOYSA-N 470.019 5.838 0 40 JKAB Cc1ccc(C2=C(Cl)/C(=C\CN3CCCCC3)[C@H](c3ccccc3)c3ccccc3O2)cc1 57063780 JLYVNNLQOSECGB-FHMSYZJOSA-N 456.029 7.539 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)n2)cc1 57315744 JATKFFXTACUCFP-WYMLVPIESA-N 461.568 5.605 0 40 JKAB CC(C)c1cc(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(Cl)ccc2Cl)nn1C(C)(C)C 58329671 BCFHKXOOLOZDNY-IBGZPJMESA-N 465.425 5.702 0 40 JKAB CC(C)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)cc1 59104008 MEIBHMPLFSRLSQ-XQNWCSQWSA-N 497.063 6.096 0 40 JKAB Cc1ccccc1NC(=S)NC[C@@]1(C)C[C@H](NC(=S)Nc2ccccc2C)CC(C)(C)C1 59461419 ZOZPNNFMJYPOLN-IBVKSMDESA-N 468.736 6.161 0 40 JKAB Cc1ccc(C(=O)Cc2cc3cc(Br)cc(Br)c3oc2=O)cc1C 59474326 OEDOODXTAPBHJX-UHFFFAOYSA-N 450.126 5.360 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(C(=O)Cn2cnc(C)c2C)[C@@H](C)c2ccc(C)c(C)c2)cc1C 69419764 AVUZBHBLQVLPPN-ZCYQVOJMSA-N 474.649 5.201 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccccc2C(F)(F)F)cc1 71328015 ZYIMRJLVUCIBJJ-UHFFFAOYSA-N 477.552 6.194 0 40 JKAB COc1ccc(Cn2c(SCc3ccc(C)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 73686332 QOSBNIOVAGQKQT-UHFFFAOYSA-N 467.594 6.049 0 40 JKAB O=C(N[C@@H](CCc1ccccc1C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749158 OQCKZFPPEYXSHT-QHCPKHFHSA-N 469.459 5.630 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(O)=C2[C@H]1c1ccc(Cl)cc1 100426968 HRZGVMVEIWLPKD-KCWXNJEJSA-N 494.978 7.797 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1cccnc1 100429202 RJQDTCOEJWZVDR-RCRUUEGKSA-N 483.587 7.351 0 40 JKAB CSc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 100885090 POLMJDIEAXQIPX-VSKRKVRLSA-N 484.499 5.478 0 40 JKAB C1=C(c2ccc(-c3ccccc3)cc2)Nc2ncnn2[C@H]1c1ccc(OCc2ccccc2)cc1 101214542 CHWBFOUGPWIOQE-GDLZYMKVSA-N 456.549 6.580 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 102754071 CFBQIAMWYCHNHS-OZNIXHKMSA-N 498.623 6.214 0 40 JKAB C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 103117612 UATOLYRPWRIZES-CUTKCQJKSA-N 483.567 6.165 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccccc1 106702018 LYTBDHWIPYVXOO-UCQKPKSFSA-N 479.985 6.473 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Cl)cc1Cl 106970786 YJEWASXPAQBCKC-UHFFFAOYSA-N 457.184 7.500 0 40 JKAB O=C(N[C@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccc(F)cc1 107961130 GSEAXEFNXPIJQR-AWEZNQCLSA-N 464.966 6.324 0 40 JKAB CCOc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)Nc4ccccc4)c3)C2=O)cc1 113562754 YZMYQTSRKAJPOE-JOCHJYFZSA-N 461.543 5.154 0 40 JKAB CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)CC[C@]3(C)[C@H]21 123272545 IAJSDWGKDHVYAI-APKKAIRSSA-N 458.727 7.464 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)c(Cl)c2)cc1 222967152 QFOISYBACUTWSU-SFHVURJKSA-N 483.033 5.819 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 223144511 BWDOWNIBHLKVQE-JKSUJKDBSA-N 497.886 5.527 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 223227790 RBTJAJMEFIYXJI-AREMUKBSSA-N 495.088 5.907 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 223240284 NXIDJTKRFPCFDJ-KRWDZBQOSA-N 451.007 5.046 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 223393578 AIMFLKKXIWUPQR-QFIPXVFZSA-N 459.030 5.366 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)ccc2C)c1 223427552 ROTVKQJDHZCCHG-JOCHJYFZSA-N 464.631 5.829 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1 223492066 WPQLIYYJKHEFLP-RPWUZVMVSA-N 458.612 5.702 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 223751150 UUCVPCFXRWIYIY-CUNXSJBXSA-N 460.593 5.231 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224311196 MQMVHVGNVDXDQV-XMMPIXPASA-N 491.459 6.019 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 224312924 XJCWFCQHCVQCBG-OAQYLSRUSA-N 463.405 5.238 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224389519 XOGFRZVRLNUXPX-AREMUKBSSA-N 477.048 5.746 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224420238 ZCLZBBWSWPQGMR-SFHVURJKSA-N 481.489 5.725 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1ccco1 224458130 RSUHLNFOITXWPL-RPWUZVMVSA-N 463.006 5.972 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1ccccc1C(C)C 224565856 HECDFEBWBMEQTR-UHFFFAOYSA-N 458.385 7.347 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccccc1C(C)C 224566744 GHCWAAFLWFKUHP-UHFFFAOYSA-N 491.937 7.712 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 224589966 ZMWDORFEQJKJLQ-XMMPIXPASA-N 475.098 6.100 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224756012 VMFGGBOWMXPMEB-MHZLTWQESA-N 493.047 5.664 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 224779767 OLIHTLXNQCFBGI-GDLZYMKVSA-N 484.640 5.545 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 224807908 KADBWXMZXDLNKV-NRFANRHFSA-N 469.384 5.091 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 224839612 CJIZCWQVVXFWBS-VWLOTQADSA-N 491.503 6.629 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 224845817 LBGPXAJOQZQNPA-OAQYLSRUSA-N 485.839 5.605 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224867407 RZGMQMVAPPBDNC-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 224877023 OLDQIEBUQVBDMO-SANMLTNESA-N 463.021 5.437 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1Cl 224881222 WIKXRALKRSRVOA-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)ccc1F 224892473 TUUYDXBLZDAWMP-RPBOFIJWSA-N 457.578 5.509 0 40 JKAB CCCc1ccc(OCCNC(=O)CCCN(c2ccccc2-c2ccccc2)S(C)(=O)=O)cc1 224903594 YCYDHCHILRLOGJ-UHFFFAOYSA-N 494.657 5.048 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)ccc1Br 224925126 ZUCVNEOQDWDLJQ-PKTZIBPZSA-N 481.463 6.246 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(N4CCCC4)cc3)cc2)S(C)(=O)=O)c1 224933702 UXGZCWXCGQUWMY-UHFFFAOYSA-N 477.630 5.122 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 225281959 BNTRJGBQIHHSNB-KBPBESRZSA-N 473.803 5.660 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1c(F)cccc1Cl 225351965 CAIDYRBPBIMLCH-DEOSSOPVSA-N 475.004 5.287 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 225354245 UJEIVGZIKQWCKM-UIOOFZCWSA-N 473.573 6.445 0 40 JKAB Fc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC2CCCC2)cc1 225376165 YQAAAYSRNVLNTI-VSGBNLITSA-N 498.627 6.510 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 225391300 LRMWBLNCCVLRHT-NDEPHWFRSA-N 472.604 5.457 0 40 JKAB O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1 225582068 GIYAPNIGSMQPAW-UHFFFAOYSA-N 477.432 5.545 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 225658814 NXACJEGTXAFEKG-KRWDZBQOSA-N 467.462 5.416 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 225694934 PJSIYIIOHQLTDM-BTYIYWSLSA-N 469.840 5.911 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCCc3ccc(C(C)C)cc3)cc2)S(C)(=O)=O)c1 225724945 HXWGMYCTSJPIAW-UHFFFAOYSA-N 492.685 5.756 0 40 JKAB C[C@H]1CCCN(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)C1 225737389 UOTSYXJDPNBUDV-FQEVSTJZSA-N 451.680 5.624 0 40 JKAB CCOC(=O)/C=C/c1ccc(OCc2cccc(Br)c2)c(I)c1 226334625 GTYPDEGGMIDMPP-VQHVLOKHSA-N 487.131 5.209 0 40 JKAB Cc1cc2cc(CN(C3CCCCC3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(O)nc2cc1C 253500460 PGSNHSLHVLPSHU-RSXGOPAZSA-N 492.668 5.255 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257236313 HBOGSELEAOJEOA-OAQYLSRUSA-N 465.525 5.953 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)cc1F 257244807 IMWZQRSEIIJCDQ-HHHXNRCGSA-N 487.015 5.492 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(C(=O)OC(C)(C)C)CCO3 257277944 OACOMWYBHMEKLB-YEGMCMDBSA-N 473.610 5.373 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccccc1NS(=O)(=O)c1ccccc1 408545318 KHQVCSDEDJLYMG-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(C)C)ccc2Cl)c1C 408547391 JCZIZTTWONZPKE-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2Cl)c1 408549029 VVKGRLOPJNPHEU-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2Cl)c1 408549522 ZJHFFODHUKBYHJ-UHFFFAOYSA-N 481.083 5.553 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NC1CCCCCCC1 408582478 CQKYHGZTCNANHM-UHFFFAOYSA-N 484.540 5.114 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(Cl)c2)cc1 408592282 KZKWSSDDXFBWJN-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 408627322 ZENANHKTWLTJEI-JEUFTWPBSA-N 494.701 5.058 0 40 JKAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 408647044 REZIZVGNODXPFL-NSHDSACASA-N 461.139 5.014 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 408669095 WGERVOFARMUFRO-QYXIYQDXSA-N 465.590 5.662 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2ccc(Cl)cc2)c(C)c1 408698019 LBGBAHRGRMMYMI-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)c1cc(Cl)ccc1OCc1ccccc1 408714969 ZSFZAJAUEOIHHU-UHFFFAOYSA-N 490.003 6.539 0 40 JKAB CC12c3ccccc3C(C)(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 408728388 KXTVGVCRNAGXTR-URFUVCHWSA-N 458.355 5.194 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2)N([C@@H]2CCCC[C@@H]2C)C1=O 408802144 XBCXHVDJJGXQKX-XEGDLUDSSA-N 471.646 7.293 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 408832465 TZXQTNPONGWAMJ-UHFFFAOYSA-N 473.926 5.933 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3cccc(F)c3)C2=O)cc1C 408928455 BMGLAGADLNQNNY-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)C1=O 409044421 BZAPFAGCMARHPQ-VCHYOVAHSA-N 480.369 5.480 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409068546 GZPHFBQBLGFWJL-VXLYETTFSA-N 452.359 6.027 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409080659 IWXBADXOTYVJBW-MTJSOVHGSA-N 489.399 6.197 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 409107140 QINLRCKCCVITSL-UHFFFAOYSA-N 496.558 6.170 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409125724 DZJPWZUDJKGSNL-QHCPKHFHSA-N 479.650 5.081 0 40 JKAB CCOc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409131326 IPAUNMNAFVXESM-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB CCOC(=O)c1c(NC(=O)/C(=C/c2ccc(OC)cc2)c2ccccc2)sc2c1CCCC2 409135753 QZNNYAWAMXJNFR-OQKWZONESA-N 461.583 5.992 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)n2C)ccc1Br 409150834 FFFYFTMPCDXBAJ-UHFFFAOYSA-N 489.439 5.319 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c(C)c1 409189903 KIBXPEGLBIHCPI-UDWIEESQSA-N 453.903 5.936 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1cccc(C)c1 409198561 CABQJFBLTGERIH-UHFFFAOYSA-N 455.352 5.396 0 40 JKAB COc1ccc(-c2s/c(=N\C(=O)C34CC5CC(CC(C5)C3)C4)n(C)c2-c2ccc(OC)cc2)cc1 409204665 JHEXCBIOAIGKLE-HYOGKJQXSA-N 488.653 6.082 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)ccc1OCc1ccccc1F 409210139 DYSIDXCGAFJPKG-QPNANDPSSA-N 487.549 5.181 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409330406 AEHHYTJECYBTGM-UHFFFAOYSA-N 478.658 5.784 0 40 JKAB COc1ccc([C@@H](NC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C(C)C)cc1OC 604418642 SKSHICUPVLYJRJ-JPYJTQIMSA-N 453.608 5.600 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)cc1 628169 XIRWXBKMNXUTRL-UHFFFAOYSA-N 456.567 5.496 0 40 JKAB aggregator O=C(COc1ccccc1Cl)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 678472 YRPGEKRZVDTJOA-UHFFFAOYSA-N 474.369 5.138 0 40 JKAB aggregator CCc1ccc(NC(=O)c2nn3c(c2Br)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 865789 OAVAEHNNZAJGDX-HIFRSBDPSA-N 499.356 6.182 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c12 875122 QJYJMMKLUIRHNU-UHFFFAOYSA-N 492.000 5.618 0 40 JKAB COc1cc(CNc2cc(-c3ccccc3)nc3cc(-c4cccc(C)c4)nn23)cc(OC)c1 1341356 UNTISMDHNFEQKY-UHFFFAOYSA-N 450.542 6.001 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc2ncccc2c1)N(Cc1ccco1)C(=O)c1cccs1 1353731 KPUQNHFKPNFZIF-VWLOTQADSA-N 473.598 5.722 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2cccc(Cl)c2)s1 1365990 OWGVGKSSQZAVND-GOSISDBHSA-N 458.933 5.795 0 40 JKAB Clc1ccccc1Nc1nc(Nc2ccccc2Cl)nc(Nc2ccccc2Cl)n1 1688127 BAUIBXDNTYQUAG-UHFFFAOYSA-N 457.752 7.063 0 40 JKAB COc1ccc(COc2ccc3c(=O)c(-c4ccc(Br)cc4)c(C)oc3c2)cc1 1824104 RHLCTIBEXBPTPA-UHFFFAOYSA-N 451.316 6.119 0 40 JKAB biogenic O=C(c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)N1c2ccccc2Sc2ccccc21 2068070 MFIUWUBMPMLFEN-UHFFFAOYSA-N 477.994 6.616 0 40 JKAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c12 2124612 ZSYCZESWPLIUAA-UHFFFAOYSA-N 457.567 5.290 0 40 JKAB biogenic COc1cccc([C@H]2N(c3ccccc3)N=C(C(C)=O)N2c2ccccc2)c1OCc1ccccc1 2137927 MYWBVRXMFHONNW-SSEXGKCCSA-N 477.564 6.202 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3nc(SCc4cccc(F)c4)sc3c2)cc1 2177993 GWAMSCSCOSWBHV-UHFFFAOYSA-N 450.604 7.278 0 40 JKAB Cc1ccc(-n2c(SCc3ccccc3C)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 2229459 VGBQJRMEHPVJTI-UHFFFAOYSA-N 492.688 7.567 0 40 JKAB Brc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2N=CNC2=N3)cc1 2253516 YIOXUNBVHHKEDH-SFTDATJTSA-N 463.360 5.315 0 40 JKAB Cc1c(Cl)c(=O)oc2cc(OC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc12 2345490 MBBLXSSOGMBWNP-JOCHJYFZSA-N 491.927 5.198 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 2364283 GURDHFRLVWKJFV-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4cccc5ccccc45)c3)nc2c1 2594283 LJRLRTNPVPACPF-GOSISDBHSA-N 484.983 7.832 0 40 JKAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)c(C)n1Cc1cccs1 2646917 ZEIIJVLUGUUHBJ-HHHXNRCGSA-N 477.630 5.162 0 40 JKAB COC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ncnc2sc3c(c12)CCC3 2679429 VNPQGHGKQHPBSD-UHFFFAOYSA-N 487.653 5.487 0 40 JKAB Cc1ccccc1CSc1nc2ccccc2c(=O)n1CCCC(=O)NCc1cccc(Cl)c1 2973384 WADIECILDKOUNC-UHFFFAOYSA-N 492.044 5.747 0 40 JKAB CCN(CC)c1ccc2c(c1)OC(=O)N(c1ccc(Cl)c(Cl)c1)[P@]2(=O)N1CCOCC1 3182780 AAAFNBRWMXGUCX-WJOKGBTCSA-N 484.320 5.009 0 40 JKAB O=C(NCc1ccc(CNC(=O)c2cc(F)c(F)cc2Cl)cc1)c1cc(F)c(F)cc1Cl 3225456 IENBGRKAEORZCP-UHFFFAOYSA-N 485.264 5.410 0 40 JKAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1Cl 3250482 TUUIONWAMHQFFA-MRXNPFEDSA-N 479.363 6.701 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N(Cc1nnc2n1CCCCC2)c1cccc(C(F)(F)F)c1 3254054 DKPXSFCGJNGKHF-UHFFFAOYSA-N 463.891 5.915 0 40 JKAB O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ncc(Cl)cc1Cl 3260821 OAHDCELFGCBSNE-UHFFFAOYSA-N 464.355 5.522 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)c1 3269943 JAIUQNVLOIJZHZ-UHFFFAOYSA-N 471.626 6.031 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@H](C)c3ccccc3)nnc2-c2ccccc2Cl)cc1 3271708 PGTJHKRLVNPYIN-GOSISDBHSA-N 493.032 5.956 0 40 JKAB O=C(OCc1nnc(-c2ccccc2)o1)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 3284367 KSFIIBWSLLUHAD-UHFFFAOYSA-N 491.429 5.360 0 40 JKAB CCOC(=O)Cc1csc(SCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)n1 3288394 OKAICCUCFNTSBS-UHFFFAOYSA-N 450.585 5.382 0 40 JKAB Brc1cc(Br)c2cccnc2c1OCc1nc2ccccc2s1 3302142 QRSHLCCHVDFRBL-UHFFFAOYSA-N 450.155 5.949 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccccc3)c12)NCCC(c1ccccc1)c1ccccc1 3348642 XKODAAPDIHCXHZ-UHFFFAOYSA-N 495.673 6.789 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)c1C 3355426 ZABKZXHNKQFIHT-LJQANCHMSA-N 475.618 5.238 0 40 JKAB Cc1csc(SCc2ccccc2C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)n1 3427101 CCPMNFXASJRREI-UHFFFAOYSA-N 480.442 5.761 0 40 JKAB COc1ccccc1CN1C(=S)N[C@H](c2ccccc2F)C(C(=O)Nc2ccccc2C)=C1C 3434221 VBHNQANHDZNZSK-RUZDIDTESA-N 475.589 5.487 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1 3643702 RJIDYUQDXIZMPX-OAQYLSRUSA-N 461.543 5.272 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)cc3n2)cc1C 3670897 PWIJUSHOHOXVIE-UHFFFAOYSA-N 477.351 6.856 0 40 JKAB Cc1cccc(N2CCN(C(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)CC2)c1C 8685085 FSONEGVTYUYFTM-RUZDIDTESA-N 476.020 5.167 0 40 JKAB FC(F)(F)c1cccc(-n2c(SCc3ccc4c(c3)OCO4)nnc2-c2cccnc2)c1 8707511 JZQPCMVMHCORGM-UHFFFAOYSA-N 456.449 5.369 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2)CN1c1cccc(C(F)(F)F)c1 8752910 KZGFXKWTSMTHON-LJQANCHMSA-N 479.502 6.045 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCCOc3cc(C)ccc3C)CC2=O)c1 8758616 NCZWVKJNKBLTEO-QFIPXVFZSA-N 499.611 5.660 0 40 JKAB COC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)c1cccc(Cl)c1 8781763 HFFDQZOECNSXGT-UHFFFAOYSA-N 460.964 5.171 0 40 JKAB CSc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810597 UASFQORGTAEUEC-UHFFFAOYSA-N 485.389 5.908 0 40 JKAB Cc1ccc(-c2csc(N(C(=O)CSc3nncn3C(C)C)c3cccc(C)c3)n2)cc1 8860767 RSXFTDJFMBPLLO-UHFFFAOYSA-N 463.632 6.056 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)c1ccc(F)cc1 8869553 JMUWOFPSHKIEEW-UHFFFAOYSA-N 464.393 6.871 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc(OCc3ccccc3Br)cc(O)c2C(=O)O1 8918425 XKWPCWBLKCZONH-KQEHZQRSSA-N 487.390 6.216 0 40 JKAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)cc1 8923533 TZBWRHSZUDRXDN-XMMPIXPASA-N 456.325 5.009 0 40 JKAB Cc1ccc(CSc2nc(Oc3ccc4ccccc4c3)c3sc4nc(C)cc(C)c4c3n2)cc1 8925868 PWIXFKHTFHLDDF-UHFFFAOYSA-N 493.657 8.403 0 40 JKAB Brc1ccc(C2=Nc3ccc(Br)cc3C(c3cccnc3)=NN2)cc1 9057534 HRGNPSDYKLAOJO-UHFFFAOYSA-N 456.141 5.041 0 40 JKAB CCc1ccc(CSc2nc(-c3cccc(F)c3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116417 KDEUSACKNKFTCT-UHFFFAOYSA-N 473.573 6.030 0 40 JKAB CCc1ccc(CSc2nc(-c3ccccc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116432 GTWSKIUZRCKZOH-UHFFFAOYSA-N 455.583 5.891 0 40 JKAB Cc1cc(C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)c(C)n1-c1nccs1 9166589 LHEJXMFAQAPFEQ-UHFFFAOYSA-N 479.077 6.156 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1)c1ccc(Cl)cc1Cl 9232373 UNFNYYDMNWTAIO-SNVBAGLBSA-N 461.128 5.079 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)cc1 9233216 NRBFZYSCLVSIBW-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB CCOc1ccccc1C(=O)CSc1cc(C(C)(C)C)nc2c(-c3ccc(Cl)cc3)c(C)nn12 9292193 AHNVJKMNONYZKP-UHFFFAOYSA-N 494.060 7.029 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@@H]3c2ccc(SC)cc2)cc1 9344647 CFUXGCBJBNJCCV-CLJLJLNGSA-N 468.582 5.530 0 40 JKAB Cc1cc(Br)cc2c(C(=O)Nc3cccc(Cl)c3Cl)cc(-c3ccccc3)nc12 9371771 HQDOCJKQJQKRST-UHFFFAOYSA-N 486.196 7.532 0 40 JKAB CCCCSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1c(CC)cccc1CC 9390728 RKDXGJVZAQTHRV-UHFFFAOYSA-N 452.624 5.223 0 40 JKAB O=C(NCCn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21)c1ccc(Cl)cc1 9391887 RPLNJUPCDFPANR-UHFFFAOYSA-N 490.028 5.406 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)N4CCC(c5nc6ccccc6[nH]5)CC4)c(C)c3cc2c1C 9421351 BWTVFQUBRUMMAF-UHFFFAOYSA-N 469.541 5.289 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1O[C@H](C)C(=O)Nc1cc(C)on1 9578587 DIYFVHKTOTXOJQ-QGZVFWFLSA-N 459.502 5.112 0 40 JKAB Cc1cccc(-c2nnc(CSc3nnc(N4CCCC4)n3-c3ccccc3Cl)o2)c1 9595153 RUXKBSPVTQFRTP-UHFFFAOYSA-N 452.971 5.172 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCCCOc2ccccc2)CN1c1cccc(Cl)c1 9667621 YUHZBLKEYIZWAS-FQEVSTJZSA-N 459.977 6.069 0 40 JKAB CC[C@H](C)c1ccccc1OCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 9679064 NBKZTGWUACCLKX-KQBNZFRXSA-N 470.594 5.428 0 40 JKAB COc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2cccc(C)c2C)c2ccccc21 9775771 FBKURXLUYHXCIX-UHFFFAOYSA-N 487.625 5.428 0 40 JKAB CC/C(=C\C=C\[C@H]1C=C[C@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@H]1O[C@@H]([C@@H](C)C(=O)O)CC[C@H]1C 9779025 HSZFOQSMGNAIJM-ZXBMYISFSA-N 465.634 6.213 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1CCc1ccccc1 9793051 MRNIMTWOGDSXEQ-UHFFFAOYSA-N 461.543 5.101 0 40 JKAB COc1cccc(-c2nnc(S[C@H](C)C(=O)N3c4ccccc4C[C@@H]3C)n2Cc2ccco2)c1 9864347 BMICXGXWVHJZLW-ZWKOTPCHSA-N 474.586 5.053 0 40 JKAB C[C@H](Sc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)C(=O)NC[C@H]1CCCO1 9949600 ZXATWSPPEPUVPT-MAUKXSAKSA-N 495.004 5.381 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2cccc(C)c2O3)cc1 9955190 FCMHHNOPOYTZHF-UHFFFAOYSA-N 497.620 6.586 0 40 JKAB COc1ccc(-c2nc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)cs2)cc1OC 10109554 ZMGGXCWLQHLKKO-QGZVFWFLSA-N 451.573 5.414 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 10327675 QUKAIHYXJOONHW-UHFFFAOYSA-N 470.550 5.483 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1cccc(Cl)c1 10338910 KYQOXPHXHBVHDQ-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB Cc1ccc(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1C 10449578 OKKIGOBHJZNLLF-UHFFFAOYSA-N 469.006 5.132 0 40 JKAB COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccc(F)c(Cl)c1 12371098 UTEZTYBRNJDSAW-ISKFKSNPSA-N 480.923 5.236 0 40 JKAB biogenic,in-vitro Brc1ccc(-c2nnc(CSc3ncc(-c4ccccc4)n3C3CC3)o2)cc1 12540714 HQYGOWJPXVYHNM-UHFFFAOYSA-N 453.365 5.990 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@@H]1c1ccco1)c1ccccc1Cl 12589429 DFJLUHYGEQGBKS-ANWTUITASA-N 464.905 5.506 0 40 JKAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 12799171 XUQPTOWBSKKXBE-NFQMXDRXSA-N 470.598 5.054 0 40 JKAB CCOc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 12862866 HBFIYIAJGVUIPX-JGYAJDALSA-N 495.616 5.019 0 40 JKAB biogenic COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)N2CCCC2)cc1 12870693 UZBJTGIJVASBQZ-JOCHJYFZSA-N 484.021 5.229 0 40 JKAB COc1ccc2c(CCNC(=O)Cc3c(C)c4cc5c(C)c(C)oc5c(C)c4oc3=O)c[nH]c2c1 12896076 JEZDAESRRMDQQR-UHFFFAOYSA-N 472.541 5.164 0 40 JKAB biogenic C[C@H](c1cccs1)N(C)CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 12972057 JUWBLWGPCDUNLS-OAHLLOKOSA-N 461.509 5.651 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C(C)C)cc2)cc1OC 13026458 JNAFSBKAWWLRRA-MHZLTWQESA-N 490.600 5.867 0 40 JKAB c1ccc(-c2csc3nc(-c4ccccn4)nc(N4CCN(c5ccccn5)CC4)c23)cc1 13041121 ITMQIBOSAPQHPN-UHFFFAOYSA-N 450.571 5.142 0 40 JKAB COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCCOc1ccccc1Cl 13160284 CENZKGPDCRQOEZ-UHFFFAOYSA-N 496.032 5.995 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13501161 YTUTZFRBUPXIBK-VWLOTQADSA-N 462.642 5.614 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3n2CC(=O)N2[C@@H](C)CCC[C@H]2C)c1 13562530 HUHBKILJFYLOKK-BGYRXZFFSA-N 464.635 5.173 0 40 JKAB C/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)O 13579325 SHMJCXZVYZJGRN-SEVUFMINSA-N 453.347 5.082 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)ccc21 13687867 MESSLJVJRGWMHV-UHFFFAOYSA-N 454.957 7.299 0 40 JKAB CCOc1cc2c(cc1CNC(=O)NCc1cn(Cc3ccccc3)nc1-c1ccccc1)O[C@@H](C)C2 13988280 BFVPCUUOZBYDAG-NRFANRHFSA-N 496.611 5.320 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 14237573 KXSVXSCCBRRDRQ-UHFFFAOYSA-N 459.571 5.105 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc2ccccc2c1 14271262 SUZXAQBWOLCYFE-UHFFFAOYSA-N 465.534 5.965 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 14290997 VRUKPBGSGPWMOD-UHFFFAOYSA-N 498.092 5.909 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(C)nc3ccc(C)cc23)cc1 14361492 KQNSLQBVVWCDIA-MUUNZHRXSA-N 493.563 5.395 0 40 JKAB C[C@H]1C[C@@H](N(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 14607247 BHBDWYPJWSZZNQ-RBISFHTESA-N 482.605 6.062 0 40 JKAB CC[C@H](C)C(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2c([C@H](CC)OC(C)=O)cc(=O)oc12 14718758 UTENTZJIWUVVPY-HTIMNMIVSA-N 498.616 6.682 0 40 JKAB biogenic,in-vitro CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=c1\sc2nc3ccccc3n2c1=O 15008767 ZJMXJNXONGCUHA-MXAYSNPKSA-N 456.611 5.323 0 40 JKAB Cc1ccc2cc(CSc3nnc([C@@H](C)N4CCCCC4)n3-c3ccc(F)cc3)c(Cl)nc2c1 15125656 ZWYKATKOOXYPNY-GOSISDBHSA-N 496.055 6.756 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C2/NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cs1 15257411 GFMRTIFSFRLLEL-CIAFOILYSA-N 497.045 5.867 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 15441328 GCGVEVLJGVGUNJ-UHFFFAOYSA-N 479.936 6.643 0 40 JKAB CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)cc3)co2)s1 16047885 QAHFUFVGADUONP-UHFFFAOYSA-N 493.994 5.031 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 16323256 MPVSHUZDARWYOO-UHFFFAOYSA-N 484.983 7.616 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)cc1 16610366 QBNFWSUGGCDBFS-KRWDZBQOSA-N 489.601 5.042 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)ccc3o2)cc1 16692021 QHORIESDWBWJKE-UHFFFAOYSA-N 489.597 6.055 0 40 JKAB COc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccccc2Br)cc1 17194645 SDCIBHYMKITCFO-UHFFFAOYSA-N 477.358 5.455 0 40 JKAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](c5ccccc5)CC[C@H]4C3=O)c2)c1C 17988503 UIMWCFOZLCNVKW-GPUOULLFSA-N 452.554 5.629 0 40 JKAB COc1cc(/C=C2\N=C(C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)OC2=O)cc(OC)c1OC(F)F 17994795 ZMCDPTPIPPSYCW-NMKFTDCDSA-N 467.896 5.179 0 40 JKAB COC(=O)[C@@H](Cc1ccccc1)N1COc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2C1 19703358 FHCRQODMHWRHAH-HSZRJFAPSA-N 475.928 5.050 0 40 JKAB biogenic Cc1cc(NC(=O)c2cc(I)ccc2Cl)ccc1-c1ccc(CO)o1 20138581 VEGABAAUBXPDMQ-UHFFFAOYSA-N 467.690 5.258 0 40 JKAB O=C(CCCCCNc1nc(=S)[nH]c2ccccc12)NC1CCN(Cc2ccccc2)CC1 20646128 QDBHKIGUHCZJPO-UHFFFAOYSA-N 463.651 5.045 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=O)C(C)(C)Oc3ccc(Br)cc3)cc2s1 21596098 BDCQPFUEVAPAJE-UHFFFAOYSA-N 462.369 5.203 0 40 JKAB S=c1[nH]nc(-c2ccncc2)n1NCc1ccc(OCc2ccc(Cl)cc2Cl)cc1 22110579 MZKNYVJZGFBGRB-UHFFFAOYSA-N 458.374 5.632 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22318797 UBILZJFFZVTOLZ-AREMUKBSSA-N 480.630 5.083 0 40 JKAB C[C@H](NC(=O)CSCc1cc(-c2ccc(Cl)cc2Cl)no1)c1ccc2c(c1)OCCO2 23103473 JZVLIFDZFOVHDV-ZDUSSCGKSA-N 479.385 5.530 0 40 JKAB COc1ccc(Cl)cc1CN1CCN(c2cc(C)nc3c(-c4ccccc4Cl)cnn23)CC1 23114955 BHZGREAYBXFGJG-UHFFFAOYSA-N 482.415 5.342 0 40 JKAB O=C(Nc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12)c1ccc(Br)cc1 26964336 MBXUBPYAIWNOSL-UHFFFAOYSA-N 461.146 6.323 0 40 JKAB Cc1cccc(C(=O)N(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)[C@@H]2CCS(=O)(=O)C2)c1 27664034 KGZVCNPGNQVPSI-HXUWFJFHSA-N 477.504 5.103 0 40 JKAB COC(=O)c1cccc2c1CCCN2C(=O)c1cccc(CSc2ccc(Cl)cc2)c1 32900773 VHJIQKHFKBGNQU-UHFFFAOYSA-N 451.975 6.012 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1nc(NCc2ccccc2)ncc1Cl 32932267 XEVATVAIUHTXND-UHFFFAOYSA-N 492.794 5.150 0 40 JKAB c1ccc(-c2csc3nc(CN4CCOCC4)nc(Sc4ccc5c(c4)OCCO5)c23)cc1 33499258 RURKUXSHUHYZEB-UHFFFAOYSA-N 477.611 5.113 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 33715114 LEORJPDTDFFXGR-UHFFFAOYSA-N 466.603 5.464 0 40 JKAB O=C(Nc1ccccc1I)c1ccc(-c2cc(Cl)ccc2Cl)o1 34981849 HEMCHKHRWIPJRL-UHFFFAOYSA-N 458.082 6.110 0 40 JKAB CN(Cc1ccccc1)c1nc2ncnc(SCC(=O)Nc3ccc(F)cc3Cl)c2s1 35534115 KTPHFFSVVPSRFF-UHFFFAOYSA-N 473.986 5.246 0 40 JKAB COc1ccc(OCCn2cc(/C=C3\NC(=S)N(c4ccc(C)c(C)c4)C3=O)c3ccccc32)cc1 39556644 VNQKZPILFVFHKM-ONUIUJJFSA-N 497.620 5.608 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Br)cc2)cnc1SCC(=O)N1CCCCC1 44086906 BHRRCAYZPVKUSX-UHFFFAOYSA-N 470.436 5.715 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3cccc(C)c3)c(Cl)c2)cc1 44885122 QUFIYWYVNPJQDW-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB Cc1ccc(Nc2nc(=O)n(-c3nc(-c4ccccc4)sc3-c3ccccc3)cc2C)cc1 58161103 ILDXKBRRZOLHPK-UHFFFAOYSA-N 450.567 6.383 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2nc(SCc3ccc(F)cc3)sc2c1 59489677 CQJTXVSMSBWIOE-UHFFFAOYSA-N 470.550 6.682 0 40 JKAB COc1cccc2cc(C(=O)NCc3ccco3)/c(=N/c3cccc(OC(F)(F)F)c3)oc12 67299083 CRXOYWSLZHTJRF-SLMZUGIISA-N 458.392 5.095 0 40 JKAB O=C(NCc1cccs1)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 71113328 JBFXGFFQJQHTAK-UHFFFAOYSA-N 479.993 5.046 0 40 JKAB Cc1nnc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C)s1 72325127 FWJDLWIXBCIXMV-QDDQIJLJSA-N 489.726 5.192 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CC[C@@H](c2ccccc2C(F)(F)F)CC1 91252375 NBMMPTWSOVWCCZ-CYBMUJFWSA-N 477.426 5.832 0 40 JKAB O=C1[C@@H]2C(c3ccccc3)=C(c3ccccc3)[C@H]2C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]12 95918522 MACHLCPQSPAGCK-QXKMNEKXSA-N 464.564 6.519 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1cccc(C)c1 95946181 KUBLPUMWIXNATJ-DEOSSOPVSA-N 455.945 5.855 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1ccccc1 101565659 CGYIUMHUNJWRHG-VLGSPTGOSA-N 454.551 5.969 0 40 JKAB Cc1ccnc(SCC(=O)N2c3ccccc3N=C3CC(C)(C)CC(O)=C3[C@@H]2c2cccs2)n1 102711587 KZVXVBSSZILSKK-DEOSSOPVSA-N 490.654 6.431 0 40 JKAB O=C1/C(=C/c2ccccc2)S[C@H]2NC3=C(CCCC3=C3SCCS3)[C@H](c3ccccc3)N12 102827804 WEFDFJRYWFWPSH-ZAZOFKEJSA-N 476.692 6.361 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1 109072881 HHEMMHCQRXOPTB-KRWDZBQOSA-N 475.035 5.877 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222474637 VSDQHBAYTXOFJN-HHHXNRCGSA-N 491.075 5.956 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222539027 FMHAWKKIBMKSEE-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(Sc4ccc(Cl)cc4)cc3)N21 222689550 RPIHVOSPAHMHHA-CDNPAEQRSA-N 452.048 6.866 0 40 JKAB COc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 223056149 ZTYJIBVKEZZOPD-GOSISDBHSA-N 477.070 5.553 0 40 JKAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223244086 WRUWRLXXXFDDLK-FGZHOGPDSA-N 475.445 5.573 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 223331354 KMHMNPZQCIHFIH-OAHLLOKOSA-N 487.880 6.073 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 223427431 RXTVHJBFUVKJBI-AJTFRIOCSA-N 460.593 5.231 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)c2C)cc1 223436649 OSXFRHIRCVCWMR-OAQYLSRUSA-N 450.604 5.521 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 223538677 LHWOXSLLFFKJSP-NRFANRHFSA-N 479.448 5.711 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(Cl)ccc2C)o1 223739785 ONHBOISBXKFVNB-DHIUTWEWSA-N 469.994 5.229 0 40 JKAB CCc1ccccc1N(CC(=O)NCCOc1ccccc1C(C)C)S(=O)(=O)c1ccc(C)cc1 223753616 CABYNDRQOOFIKX-UHFFFAOYSA-N 494.657 5.071 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223881809 CQXVTORVYIXVKP-DNQXCXABSA-N 471.538 5.011 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223964645 ZMQIPRDIPRWRSA-FTJBHMTQSA-N 482.613 5.020 0 40 JKAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OCCOC)c(Cl)c2)c1C 224049016 CSANGZIULORDFT-BJKOFHAPSA-N 485.053 5.376 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224115744 IKZZONCAEPXQRA-IBGZPJMESA-N 487.482 5.837 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3cccc(Cl)c3)c2C)cc1 224193184 HHUSCOLZFNZYRI-SXOMAYOGSA-N 487.072 6.936 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224225651 YBCREQWKFXOMJU-MHZLTWQESA-N 456.630 5.401 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)c1 224297859 SCTQXLPYJSFLMD-SXOMAYOGSA-N 458.675 6.799 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccc4ccccc4c3)c2)cc1 224315680 FUCBCELJYQLHCP-UHFFFAOYSA-N 455.510 5.856 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)cc1 224322539 MNOSXIBPSSMWPC-IZZNHLLZSA-N 483.593 5.922 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224356335 PILKGCMVAUGJKO-MHZLTWQESA-N 491.075 6.054 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 224389096 RGMQUAKGTPSQRD-QGZVFWFLSA-N 467.462 5.665 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1Cl 224415073 LMSWCIGNGVVAAZ-ZEQRLZLVSA-N 463.965 6.620 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n(-c2cccc(Cl)c2)c1C 224422147 PRDOEITYSFJEJR-FTJBHMTQSA-N 491.035 6.767 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 224464066 ZCJDRJMMUSICQG-JOCHJYFZSA-N 465.421 5.404 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Br)s2)N1c1ccc(Br)cc1 224484300 JKUGPYMYCAIOLG-DLBZAZTESA-N 495.265 5.845 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 224490230 IFYNVSLLQYTTMR-NRFANRHFSA-N 464.631 5.445 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224492472 XGXOBRHFGWMSBS-UHFFFAOYSA-N 495.384 5.054 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 224786516 JVSXAPRQEHGFSL-SFHVURJKSA-N 477.045 5.579 0 40 JKAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(CSc2ccc(Cl)cc2)cc1 224806433 IJDLOLUZAWTVEC-UHFFFAOYSA-N 465.062 6.548 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224813092 ALUAJUCODYDAEG-MHZLTWQESA-N 472.629 5.155 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224846791 CKSULVKBLYVXDR-SVBPBHIXSA-N 499.640 5.133 0 40 JKAB COc1cccc(-c2cnc(CCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)o2)c1 224850726 JWFHLEFBAWDVRC-UHFFFAOYSA-N 460.917 5.806 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccccc3Oc3ccccc3)o2)cc1 224923059 MQIAUNWBQYCGNQ-UHFFFAOYSA-N 476.532 7.452 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)ccc1Br 224944528 JMQCKZSTVWWSTO-DNQXCXABSA-N 489.442 6.120 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c(Cl)c1 224997760 FHPBGWHADPZVAD-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N2CCC(C)CC2)c(Cl)c1 225001503 YZLHSJKDCGBAIL-RPBOFIJWSA-N 480.081 5.970 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 225157659 HHLFTJBXERBHRA-DEOSSOPVSA-N 468.638 5.059 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225246244 OSDCQSZRAHPFSS-QHCPKHFHSA-N 459.030 5.350 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 225284927 XCHHGPWRWPYNQF-MUUNZHRXSA-N 456.630 5.402 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 225326891 IWHCISWSOYFAAQ-SANMLTNESA-N 482.690 5.742 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2sccc2C)c1 225623534 VGWBXHFVLWFNOM-VXKWHMMOSA-N 450.633 5.070 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225631559 COUHTIFENCYMTG-ZDUSSCGKSA-N 476.231 5.785 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 225721908 ALIYUKVGCCMZAJ-GCJKJVERSA-N 479.448 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 225743584 KLUTYYCBVGGVHU-AOMKIAJQSA-N 499.479 6.088 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 225748411 DMTMHHIITZPAFA-VFNWGFHPSA-N 469.840 5.911 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccc(C(C)C)cc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225758440 MCRUITOFUADOHE-HKBQPEDESA-N 498.711 6.463 0 40 JKAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 225807230 SPSVDZAPPMEVMQ-UHFFFAOYSA-N 466.324 5.846 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225983940 ODAMMAOWRBQWRH-BGYRXZFFSA-N 451.684 5.456 0 40 JKAB COc1cc(N)cc(Cl)c1NC(=O)c1ccc(-c2ccc(Br)cc2Cl)o1 227147894 HQXPHKRGFGCGQB-UHFFFAOYSA-N 456.123 5.859 0 40 JKAB O=C(c1ccc(Cc2ccccc2)nc1)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257316576 VGDWAZHMILSOPE-AREMUKBSSA-N 455.533 5.758 0 40 JKAB Clc1cccc(Cn2cc(CNc3ccc(Br)c(Cl)c3)c3ccccc32)c1 408558727 VIMXSWPKOAXPID-UHFFFAOYSA-N 460.202 7.371 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1Cl 408589813 FQFMPIBTMQVLNS-VIFPVBQESA-N 486.204 5.004 0 40 JKAB CC(C)COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc1Br 408602454 OBQZGECASCLYQJ-VXLYETTFSA-N 464.356 5.860 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)cc1 408616525 AFYGMMHUMYFRKJ-UHFFFAOYSA-N 498.910 5.201 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](C)CCc2ccccc2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408618937 GWGPZQDKVGLYMG-GOSISDBHSA-N 490.547 5.566 0 40 JKAB COc1cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc(Cl)c1OC(C)C 408633244 JIQHENLBFLWJLZ-YVLHZVERSA-N 480.373 5.792 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1Cl 408648537 WPWBYHLVOGCBJU-GFCCVEGCSA-N 456.167 5.364 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2ccc(Br)cc2)cc1C 408698422 NQSQZCDPDWAQNR-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB O=C(COC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1 408699776 ZGZNFAXAIZPYRJ-UHFFFAOYSA-N 470.287 5.420 0 40 JKAB CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 408739144 YKFZHPRZRPJIHW-MHZLTWQESA-N 498.579 5.554 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1ccc(Br)cc1 408928906 FWORJEFLLGZJGN-LPYMAVHISA-N 481.321 5.260 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cc(Cl)ccc4C)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 409084754 QHLNJMZICWQYAA-CGWFDZAZSA-N 480.007 6.689 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccccc4)c3)C2=O)cc1Cl 409178955 LELHFWYSUZJOAE-LPYMAVHISA-N 478.957 6.116 0 40 JKAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)Oc3ccc(-c4cccc(C)c4)cc3C)cc2)cc1 409183180 QKHUQRDZFNQAGV-UHFFFAOYSA-N 470.590 6.472 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O 409210100 IDSJKSNMJAUAJJ-LICLKQGHSA-N 454.331 5.633 0 40 JKAB O=C(O)c1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)c1 409229220 LMNLHGSHDYETNX-LPYMAVHISA-N 479.941 5.854 0 40 JKAB COc1cc(CNc2ccccc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409266575 PVYULGLVVFBUIH-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)cc1 409338205 FRLXKGOWSSTIGN-UHFFFAOYSA-N 455.798 5.481 0 40 JKAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C1=O 409352498 ZHYCGKYNYHRQIJ-PZUDMAOCSA-N 458.967 5.501 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3cc(C)ccc3C(C)C)[C@](O)(C(F)(F)F)[C@@H]2C1 409359554 WTMMOJIKIGSYAS-ROMRWMGNSA-N 468.560 5.799 0 40 JKAB COc1cccc(CC[C@@H]2O[C@@H]3c4c(C)ccc(C(C)C)c4OC(C)(C)[C@H]3C[C@H]2C(=O)O)c1 585264430 BUEZHOLBDBJAAX-KSZLKVKMSA-N 452.591 6.078 0 40 JKAB CC(C)CCN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)C)cc1)O2 585266469 CVUZDZKDYKDROF-NDEPHWFRSA-N 451.607 5.709 0 40 JKAB O=C1C[C@@H]2CCN(C(=O)Nc3ccc(F)cc3F)C[C@@H]2CCOc2ccc(-c3cccnc3)cc2N1 1534646375 IJKCUGSEHIMJCN-ICSRJNTNSA-N 492.526 5.308 0 40 JKAB CC[C@H](COC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)CS[C@@H]1c1ccc(C)cc1 850766 VAQWPTNJWPSUCW-OXQOHEQNSA-N 453.391 5.903 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccc(OC)cc3OC)c2c1 878013 VBBUAKYSTZRWAI-UHFFFAOYSA-N 477.561 5.746 0 40 JKAB COc1ccc(C(=O)CSc2nnc(COc3ccc(C)cc3)n2Cc2ccccc2)cc1 899548 YGHIVISMLGEZAN-UHFFFAOYSA-N 459.571 5.197 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1Br 907397 RTXDRAAILFNFDB-UHFFFAOYSA-N 451.777 5.112 0 40 JKAB CCc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2cccc(OC)c2)cc1 1333037 VICIIUFLYOZRTD-AREMUKBSSA-N 484.531 5.214 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccccc2C)[C@H](C(=O)NCc2ccco2)c2ccccc2)s1 1365023 SWOLNFMFCJYXPL-QHCPKHFHSA-N 459.571 5.366 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2C)cc1 1438387 HQKZALPVQUSLIB-UHFFFAOYSA-N 474.586 5.381 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1ccc(Oc2ncnc3sc(-c4ccccc4)cc23)cc1 1801643 AWRGXGTWSFOOKB-UHFFFAOYSA-N 487.584 7.485 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(C)cc3C)nc2c1 1849695 CJWGTCHZADRCHC-WEVVVXLNSA-N 467.352 7.079 0 40 JKAB CC(C)(C)c1ccc(-c2nn(-c3ccccc3)c3nc(-c4ccccc4)cc(C(F)(F)F)c23)cc1 2076944 NIBUENDHNOAAMG-UHFFFAOYSA-N 471.526 8.071 0 40 JKAB O=c1[nH]c(-c2cc(Br)ccc2OCc2ccccc2F)nc2sc3c(c12)CCCC3 2124712 QOPDCPFAXQBOMT-UHFFFAOYSA-N 485.378 6.011 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2cccs2)N1c1ccc(N(C)C)cc1 2137527 AMDRXPXNFGMJCE-JOCHJYFZSA-N 454.983 5.370 0 40 JKAB O=c1c(SCc2ccccc2)c(SCc2ccccc2)cnn1Cc1ccc(Cl)cc1 2183686 GCBYKFOFKYTDRY-UHFFFAOYSA-N 465.043 6.530 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)C(c1ccccc1)c1ccccc1 2313876 NNWVWMNRNGKXSD-UHFFFAOYSA-N 481.552 6.279 0 40 JKAB O=c1c2c3c(sc2nc(SC[C@@H]2CCCCO2)n1-c1ccc(Br)cc1)CCCC3 2334951 IBEBTEFVQWSFDQ-INIZCTEOSA-N 491.476 5.750 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 2337669 HYOZPGUMQCTJRN-XMMPIXPASA-N 482.561 6.168 0 40 JKAB CCOC(=O)CSc1nc2c(c(=O)n1-c1ccc(C)cc1)C1(CCCCC1)Cc1ccccc1-2 2346478 LUSIWEZJKVQSQA-UHFFFAOYSA-N 474.626 5.621 0 40 JKAB biogenic COc1ccc(-c2c(C)oc3cc(OCc4ccc(Br)cc4)ccc3c2=O)cc1 2400443 YLQLTTPHUQRJRB-UHFFFAOYSA-N 451.316 6.119 0 40 JKAB biogenic CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)CC1 2417427 HTPKHKFQFJYJGI-UHFFFAOYSA-N 476.429 5.765 0 40 JKAB CC(C)c1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2436289 NGVAIIWZADRYEF-XMSQKQJNSA-N 482.374 5.403 0 40 JKAB Fc1cccc(-c2c(-c3nnnn3-c3ccccc3)cnn2-c2ccc(Cl)c(Cl)c2)c1 2556110 LKJDIAFJQSDFOY-UHFFFAOYSA-N 451.292 5.628 0 40 JKAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(OCc2ccccc2)cc1 2638599 YKPCFTYWELZIFF-QHCPKHFHSA-N 476.926 7.013 0 40 JKAB O=c1c(-c2ccccc2)c(C(F)(F)F)oc2cc(OCc3ccc(Br)cc3)ccc12 2666297 FDJQHRIYOVGDSC-UHFFFAOYSA-N 475.260 6.820 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2c1CCCC2 2670042 DIOQCGGWMGNLDO-UHFFFAOYSA-N 463.477 6.335 0 40 JKAB COc1ccc(-c2csc3ncnc(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)c23)cc1 2889027 SVZQPSKMIWLJGA-UHFFFAOYSA-N 471.413 6.000 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N1c1ccc(Cl)c(Cl)c1 3052593 GASSPWUEKPDWJE-QHCPKHFHSA-N 489.811 6.126 0 40 JKAB COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Oc1cc(Cl)cc(Cl)c1 3133188 WVERWRQBWPQRGC-UHFFFAOYSA-N 462.185 7.183 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2c1CCCC2 3194475 IYDOXAMTEADTJM-UHFFFAOYSA-N 462.596 6.333 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 3207489 PFGUAAYCEFZCIK-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)cc1 3236258 GSNJXMYLGFGNBO-UHFFFAOYSA-N 451.994 7.616 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccc2ccccc12 3256987 DTSPHBBVLVGOLK-UHFFFAOYSA-N 476.605 6.504 0 40 JKAB COc1cc2c(cc1NC(=O)CCN1c3ccccc3Sc3ccccc31)oc1ccccc12 3369193 YZYLUAZVFYEHFG-UHFFFAOYSA-N 466.562 7.226 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)Cn3c(C)nc4ccccc43)cc12 3628267 JUUGXKMZIHZOFB-HSZRJFAPSA-N 497.595 5.522 0 40 JKAB COc1ccc(C(=O)N(c2cc3sc(=O)oc3c3ccccc23)S(=O)(=O)c2cccs2)cc1 3654357 IRRGBCWOCBHDJU-UHFFFAOYSA-N 497.575 5.114 0 40 JKAB CCOc1ccc(C(=O)NC[C@]2(C)C[C@@H](NC(=O)c3ccc(OCC)cc3)CC(C)(C)C2)cc1 4113348 PPTXMZLFJZSZMA-RBISFHTESA-N 466.622 5.229 0 40 JKAB CC(c1ccccc1)(c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1 4256685 VOIOQPVQBGSTEX-UHFFFAOYSA-N 498.578 7.479 0 40 JKAB biogenic CCOc1ccc(-c2nnc(-c3ccc(Br)cc3)n2-c2ccc(OC)cc2)cc1 6090168 UBXJDXIETRNJBT-UHFFFAOYSA-N 450.336 5.771 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(C)cc3)cc2c1 6135106 PLJPIANXXAKIEC-UHFFFAOYSA-N 459.590 5.937 0 40 JKAB C[C@H](Sc1nnc(C2CCCCC2)n1-c1ccccc1)C(=O)Nc1cccc2ccccc12 6177201 NHZUZNAYVHSHBI-IBGZPJMESA-N 456.615 6.588 0 40 JKAB COc1ccc(C2=NN(C(=O)C34CC5CC(CC(C5)C3)C4)[C@H](c3ccc(Br)cc3)C2)cc1 6924886 CWGOIAKGLYNROJ-OQAHHZTMSA-N 493.445 6.352 0 40 JKAB COc1cc2c(cc1OC)[C@@H]1N(CC2)C(C(=O)c2ccc3ccccc3c2)=NN1c1ccc(Cl)cc1 8438106 XKMZIPIHVQUECM-GDLZYMKVSA-N 497.982 6.084 0 40 JKAB CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3)sc2c1 8438319 XBTUHNVFMUUDEL-UHFFFAOYSA-N 464.410 5.528 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCc4ccc(Cl)cc4Cl)c23)CO1 8767996 ZMZXIUWPIDPQDX-FQEVSTJZSA-N 471.500 7.254 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)c3)nc2c1 8831044 HZEJRYISESILKI-NTEUORMPSA-N 469.610 6.761 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CC1=O 8871345 QJDQDJVNGUJLNW-HXUWFJFHSA-N 490.003 6.078 0 40 JKAB Fc1ccc(Sc2cc(CSCc3ccc(Cl)cc3)nc(-c3ccccc3)n2)cc1 8888092 PFQFGDVRRMMRKI-UHFFFAOYSA-N 453.007 7.521 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)sc2c1 8894033 XQGJUGVYADJFSP-UHFFFAOYSA-N 495.438 5.903 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3cc(Cl)cc(Cl)c3OC)sc2c1 8903176 NBCJSRHTPQHSBS-UHFFFAOYSA-N 453.347 5.821 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cc(Cl)ccc3OC)sc2c1 8903334 GVRUFHNCGDZMOE-UHFFFAOYSA-N 477.995 5.042 0 40 JKAB CSc1ccc(/C=C2\N=C(c3ccccc3)N(c3nc4cc(Cl)ccc4s3)C2=O)cc1 8955269 QZBSSIOZULFUDS-MOSHPQCFSA-N 461.999 6.506 0 40 JKAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Sc2ccccc2Cl)cc1 9011864 FNYSTFRQDGFVDA-UHFFFAOYSA-N 484.990 5.194 0 40 JKAB O=C(Oc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 9030634 JZLATAYVQJWNLC-UHFFFAOYSA-N 475.497 5.081 0 40 JKAB CCc1ccc([C@@H](NC(=O)CSc2nnc(-c3ccccc3F)n2C)c2cccc(F)c2)cc1 9052421 MKAIQIFMFBNGGE-XMMPIXPASA-N 478.568 5.321 0 40 JKAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)s1 9125388 GLPRDLFGIPZNHE-UHFFFAOYSA-N 453.520 5.291 0 40 JKAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)c4c[nH]c5ccccc45)nnc23)c(C)c1 9127096 YPJFCQBRAJUFPG-UHFFFAOYSA-N 479.565 5.107 0 40 JKAB Cc1ccc2c(c1)C1=C([C@H](c3cccnc3)N3NC=NC3=N1)[C@@H](c1ccc(Cl)c(Cl)c1)O2 9130775 UGHLUHMSMZINFN-XZOQPEGZSA-N 462.340 5.501 0 40 JKAB COc1ccccc1-c1noc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2)n1 9185033 RQWSXPYIMBRJKO-UHFFFAOYSA-N 455.543 5.209 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OCC 9232635 VNWZEVZOGGLXCR-YBFXNURJSA-N 452.359 6.027 0 40 JKAB CSc1ccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 9240242 TZLHGLCETMOKDG-QFIPXVFZSA-N 462.958 5.617 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCCSc1nc2ccccc2s1 9255079 FNXKGXYLSBRGMP-UHFFFAOYSA-N 480.615 5.153 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nnc2-c2ccccc2)cc1 9309358 LDITXYSMIPYYJF-UHFFFAOYSA-N 460.559 5.072 0 40 JKAB CC(C)(C)c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 9309851 ZQKBCAGUIHMRAV-UKILVPOCSA-N 495.848 7.642 0 40 JKAB Cc1c(-n2c(SCc3ccccc3)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 9350679 AUYZYNUCSAYNCE-UHFFFAOYSA-N 488.016 5.678 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N3CCc4ccccc4C3)n2C2CCCCC2)c1 9353486 XOMLZKGWZRAOJX-UHFFFAOYSA-N 491.661 5.081 0 40 JKAB COc1ccc(OC)c([C@@H]2c3cccn3CCN2C(=S)Nc2cccc(Br)c2)c1 9391160 MSNPZICNGWHLFI-OAQYLSRUSA-N 472.408 5.070 0 40 JKAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc(O)c2)N1c1nc2ccc(F)cc2s1 9510492 WOGBWMRDBUJHJR-HXUWFJFHSA-N 462.433 5.136 0 40 JKAB CSc1nnc(CCCNC(=O)c2cc(-c3cccnc3)nc3ccccc23)n1C1CCCC1 9516043 VJBQXRUSEGFEBD-UHFFFAOYSA-N 472.618 5.088 0 40 JKAB CC[C@@H](C(=O)Nc1c(C(=O)Nc2cc(OC)ccc2OC)oc2ccccc12)c1ccccc1 9518429 FUWOMTUPVBCVKX-LJQANCHMSA-N 458.514 5.835 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nnc(SCc3cccc4ccccc34)s2)cc1 9562225 BMHHOTOUAPPDTL-HNNXBMFYSA-N 494.667 6.061 0 40 JKAB CCCN(C(=O)Nc1ccccc1OCC)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9607078 KJFXEZNUGIHLOO-UHFFFAOYSA-N 463.647 7.705 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C1CCCCC1 9661763 MVGOREINVRQEJB-UHFFFAOYSA-N 496.633 5.556 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)o2)c1 9792937 XUGXOJQRVJRZBZ-KRWDZBQOSA-N 466.613 5.638 0 40 JKAB O=C(CNC(=O)c1ccccc1Cc1nc2ccccc2s1)Nc1ccccc1Br 9798411 OUJGZGVIWGNOFL-UHFFFAOYSA-N 480.387 5.018 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3c(oc4ccccc43)c2=O)cc1 9834304 MLPUVAXSFNMNDM-UHFFFAOYSA-N 475.957 5.825 0 40 JKAB O=S(=O)(c1ccccc1)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 9847083 WUJIGAUTFRASRC-UHFFFAOYSA-N 488.400 5.046 0 40 JKAB O=C(CNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)Nc1ccc(Br)cc1 9892734 RQFUCACDDGCDCF-UHFFFAOYSA-N 490.365 5.172 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1C 9906614 RSYLJYSFNXOSNC-UHFFFAOYSA-N 494.020 5.641 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 9966285 IZXZQQGMMYJYBX-OALUTQOASA-N 492.048 5.601 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3c(Cl)cccc3Cl)cc2)S(C)(=O)=O)c1 10332367 WPENKAHDWUVGDR-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB Cc1cc(C)c(NC(=O)CNC(=O)CSc2nc(-c3cccs3)nc3ccccc23)c(C)c1 12424590 JTTKVWIQMQDPSD-UHFFFAOYSA-N 476.627 5.131 0 40 JKAB O=C(N[C@@H](c1ccccc1)c1cccc(Cl)c1)N[C@H](c1ccccc1)c1cccc(Cl)c1 12437228 GDLNHTWXBSKNCF-WMPKNSHKSA-N 461.392 7.172 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3nc(Cc3ccccc3)n12)CCCC4)NCc1ccccc1 12500045 MACFYZWJQZHQJS-UHFFFAOYSA-N 499.665 5.217 0 40 JKAB CCOc1ccc([C@@H]2N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C(=O)C2(F)F)cc1 12600250 SAGSIMYEOAWMDY-QFIPXVFZSA-N 450.510 6.394 0 40 JKAB Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4ccc(C)cc4nc3s2)cc1 12635386 CAXBRZCJVIGIAY-UHFFFAOYSA-N 457.599 5.772 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nc(-c4ccccc4)nc4ccc(C)cc34)n2)cc1 12708199 HCUMSMZJQCXHPK-UHFFFAOYSA-N 498.633 6.468 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)N(c4cccc5ccccc45)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12879754 HVRUBFASNCJQDB-UKJJDJLKSA-N 485.587 6.713 0 40 JKAB biogenic C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@H](C)c4cccc5ccccc45)c23)C1 13031797 WULGPWNECRHHSW-RTBURBONSA-N 472.658 5.975 0 40 JKAB Cc1cc(C(=O)COC(=O)Cc2ccc(Cl)cc2Cl)c(C)n1C[C@@H]1COc2ccccc2O1 13129038 CRULPLNVOHNSPP-LJQANCHMSA-N 488.367 5.220 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OC3c4ccccc4-c4ccccc43)cc2)C1 13149421 KLKYRKFTUGOGIT-OALUTQOASA-N 461.583 5.280 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccco1 13164876 ZKMKLBWBQZOFLE-QHCPKHFHSA-N 485.613 5.260 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498644 DCEJBWGHKKLLFJ-AREMUKBSSA-N 492.668 5.560 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499627 OEMZEAJWMYPGNX-HSZRJFAPSA-N 476.625 5.413 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499629 MPKDLHLTWBXGOW-HSZRJFAPSA-N 492.693 5.882 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13500121 DTXVIFQGTUNHSU-AREMUKBSSA-N 484.648 5.547 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500699 MYPVRMFPJUKOSP-DEOSSOPVSA-N 458.610 5.122 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13501070 YSSWZYKJFBYHIL-RUZDIDTESA-N 470.621 5.076 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccccc3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609930 IHKRZDQUHCSMLD-UHFFFAOYSA-N 464.612 5.986 0 40 JKAB O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13682379 PRYCGJOAANOLRD-UHFFFAOYSA-N 477.413 5.327 0 40 JKAB CCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)n(C)c2ccccc12 13945673 QALIZPVHQCCMMT-NDEPHWFRSA-N 451.570 5.225 0 40 JKAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 14022804 AMUMHHVRWIUQCV-HSZRJFAPSA-N 452.576 5.209 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N(C)Cc2ccc(C)o2)cc1OC 14242454 IHGDZYYZFPTYRO-NTCAYCPXSA-N 457.530 5.130 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 14269721 YTNZIXQLWOAIMP-UHFFFAOYSA-N 453.951 5.036 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1Cl 14270539 KRQXXKPSHNHINB-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB COc1cc(NC(=O)c2ccc(OCC(C)C)cc2)ccc1NC(=O)c1ccccc1Cl 14273027 CBYVAJWMSIDYBT-UHFFFAOYSA-N 452.938 5.888 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cccc(NC(=O)c2cccs2)c1 14278878 GSEDIAMFWCYPMX-VQHVLOKHSA-N 483.376 7.219 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(O)cc3O)n2[C@H]2CCCC[C@H]2C)cc1 14357840 PJQAJLFMQQEJDB-QRWLVFNGSA-N 453.564 5.091 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccccc2NC(=O)c2ccc(OCC)c(OCC)c2)c1C 14405574 OFHBJDJWMFYICF-UHFFFAOYSA-N 478.593 5.602 0 40 JKAB O=C(Nc1ccccc1F)c1nc(SCc2ccc(F)cc2)ncc1Sc1ccccc1 15860662 XIQBYPCJURHELJ-UHFFFAOYSA-N 465.550 6.451 0 40 JKAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3Cl)c(=O)c21)NCCC1=CCCCC1 16845264 YAWWHTVWVMTVAQ-UHFFFAOYSA-N 474.992 5.060 0 40 JKAB Cc1cc(C)cc(OCc2nnc(SCc3nnc(-c4ccc(C(C)(C)C)cc4)o3)o2)c1 19928361 ITXYBAJXTLMZBD-UHFFFAOYSA-N 450.564 5.905 0 40 JKAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 20041865 JCKAAUGEGWQDRL-INIZCTEOSA-N 493.412 5.075 0 40 JKAB O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1cc(I)ccc1Cl 20138564 HBZQLKCGNILUKL-UHFFFAOYSA-N 488.108 5.603 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)c1 20353286 FYWZQACRTWWVOL-GOSISDBHSA-N 487.625 6.924 0 40 JKAB CCN1CCc2c(sc(NC(=O)c3cc4cccc(OC)c4o3)c2-c2nc3ccccc3s2)C1 20885925 VSQHNNSSBRIJOY-UHFFFAOYSA-N 489.622 6.410 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1OCc1cc(=O)n2ccccc2n1 21156717 HTRFLBJXLPJLRT-UHFFFAOYSA-N 452.873 5.018 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(F)c(Cl)c5)o4)ccc3o2)c1 21579358 IRJKTORUBVAPBE-UHFFFAOYSA-N 462.864 6.808 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccc(C)c(Cl)c2)cc1 22277948 NODZMHKFUCVTGZ-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2cc(C)cc(C)c2)cc1 22430529 WDBBIOIMIFCVBV-HHHXNRCGSA-N 478.658 5.711 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 22531294 DCJBXQMJDYBKKD-INIZCTEOSA-N 450.991 7.148 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2cc3ccccc3cc2OC)cc1 22820597 CQLIGRYYIRLNNJ-UHFFFAOYSA-N 499.592 5.142 0 40 JKAB Cc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 23157180 WPHNPBMPDCVDFX-DEOSSOPVSA-N 460.647 5.972 0 40 JKAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 24613492 OLLPSVKLPXQPIS-UHFFFAOYSA-N 467.006 5.002 0 40 JKAB O=C(N[C@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1ccc(Br)cc1 27024923 WVBHCBFPHFEXTM-SFHVURJKSA-N 472.597 6.141 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1)c1ccc(OC)cc1 30863029 ZLAUUCARMLUKHI-DEOSSOPVSA-N 466.603 5.302 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1ccc2c(c1)OCO2 32127317 FGMQSIAFIUKGNL-UHFFFAOYSA-N 486.336 5.657 0 40 JKAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccccc1CSc1nc2ccccc2o1 32769081 JVRUSIGKJYDYRY-UHFFFAOYSA-N 457.555 5.177 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1nc(-c2cccs2)no1 32801558 MIPSYQAQFFIVKX-CYBMUJFWSA-N 458.012 6.678 0 40 JKAB COc1cc(CN(C(=O)Cc2csc(-c3ccc(C)cc3C)n2)C2CC2)ccc1OC(F)F 32841796 UEGFSJAJHDGOPJ-UHFFFAOYSA-N 472.557 5.771 0 40 JKAB CC(C)NC(=O)c1ccc(Cn2c(SCc3ccccc3F)nc3ccccc3c2=O)cc1 33058587 KFLWULKCQSWBLT-UHFFFAOYSA-N 461.562 5.014 0 40 JKAB O=C(CCc1nc(CSc2nc(-c3cccs3)cs2)no1)Nc1c(F)cccc1F 33087462 BXNJPHUBJZXGIM-UHFFFAOYSA-N 464.544 5.396 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)cn(C)c2c(=O)n1C(C)C 33273905 RFMNZTAEQRDTTQ-UHFFFAOYSA-N 476.602 5.112 0 40 JKAB COc1cc(/C=C2/N=C(C34CC5CC(CC(C5)C3)C4)OC2=O)ccc1OCc1ccccc1Cl 33581559 DSRPRHNSNLDEFN-FOKLQQMPSA-N 477.988 6.440 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(C)c2C)cc(Br)c1OCc1ccc(C)cc1 33600291 SMOKBSXBTWWNNH-UHFFFAOYSA-N 468.391 6.604 0 40 JKAB CCCOC(=O)c1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 34703373 IWRDOSIHBGPKQL-UHFFFAOYSA-N 467.399 5.902 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccccc3Br)cc1)=NCC2 34856684 ODEDPAUNISUZMH-UHFFFAOYSA-N 494.389 5.698 0 40 JKAB COc1ccc(N2C(=O)/C(=C\c3ccccc3OCc3ccccc3Cl)SC2=S)c(OC)c1 35039240 WKUNDPDPFAUWDC-YDZHTSKRSA-N 498.025 6.342 0 40 JKAB COc1cccc(Cn2cnc3c4cc(C)ccc4n(Cc4cccc(C(F)(F)F)c4)c3c2=O)c1 35400786 QDILVVHDRIPOPA-UHFFFAOYSA-N 477.486 5.784 0 40 JKAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 38831742 UMXUMEHTLFLLKL-UHFFFAOYSA-N 453.630 5.161 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C1=O 39857487 IJKSIISCLKORKX-HMAPJEAMSA-N 451.931 6.169 0 40 JKAB O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 40017449 TXUYNFZFGJHKJL-DUXPYHPUSA-N 483.199 5.403 0 40 JKAB O=C(COC(=O)c1ccccc1NC(=O)c1cccs1)Nc1ccc(OC(F)F)c(Cl)c1 40050588 HHGPRNFDIJWVAZ-UHFFFAOYSA-N 480.876 5.051 0 40 JKAB COc1cccc(C(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(C)cc4C)c3)cc2)c1 49422007 UGGARABVTRDMCZ-UHFFFAOYSA-N 454.530 5.061 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57254354 GWHUNAWDPKXTPT-UHFFFAOYSA-N 483.656 6.074 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1SC[C@@H]1CCCO1 62289248 OFMBBHWAHMQGDP-SANMLTNESA-N 487.669 5.532 0 40 JKAB Cc1ccc(NC(=O)CSc2ccc(N3CCN(c4cc(C)ccc4C)CC3)nn2)c(Cl)c1 65026036 PGYLQKABIPLKFL-UHFFFAOYSA-N 482.053 5.113 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(Br)c3)nc3ccsc3c2=O)c1 67209412 VADHQXSDFJGVSY-UHFFFAOYSA-N 486.416 5.249 0 40 JKAB CC(C)(C)c1cc(C(C)(C)C)c([C@@H](O)c2ccccc2)c(C(C)(C)C)c1[C@@H](O)c1ccccc1 96171615 CORQHSBOJQIKFG-VMPREFPWSA-N 458.686 7.743 0 40 JKAB CC(C)n1cnc2c(NCC3CC3)nc(C3CCN(C(=O)c4cccc(F)c4F)CC3)cc21 96267161 HKDHTEAQYUPKRI-UHFFFAOYSA-N 453.537 5.132 0 40 JKAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 101104937 JWKITCPXNBBFCQ-KBJUPQRZSA-N 461.517 5.035 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@H]4c4ccccc4)[C@H]3C2=O)c1 102649619 PXTHNYSTAZNJGQ-CVCYMHMSSA-N 464.565 5.485 0 40 JKAB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102740025 HRXCMALIDFAQLU-UODIDJSMSA-N 490.531 5.064 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@@H]1c1ccc(C)cc1 102858736 JMVORBDZGYLQBX-XJFCNFDWSA-N 478.636 7.863 0 40 JKAB C[C@@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)[C@H]1C[C@H]2CC[C@H]1C2 103088028 JAPSCGSOTQKMDC-MROQNXINSA-N 468.932 5.685 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@H](c3cccc(O)c3)C2=C(O)C1 104152658 XIWKSFFYROUWRR-MUUNZHRXSA-N 452.554 6.427 0 40 JKAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 104915974 NJZRHVRGYWMWHE-WWJCJQDFSA-N 466.629 6.148 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)Nc1ccc(Cl)cc1 107946930 CSWSGBOFZDAEKY-UHFFFAOYSA-N 484.883 5.177 0 40 JKAB C[C@@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)c1ccccc1 108823504 INULRELTMTYKCU-XWUOBKMESA-N 494.636 5.749 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(CC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118914705 DSPDEUDGQXLNHO-KXJJXCKJSA-N 458.815 9.275 0 40 JKAB CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 141680581 PWQWOCOQELDVRZ-VDQBUHJVSA-N 475.629 5.599 0 40 JKAB in-vitro Cc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222738641 ZSFAWSMDZNEPRJ-QHCPKHFHSA-N 456.630 5.849 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223026856 OPJJBGVHXHACLQ-SANMLTNESA-N 497.060 5.682 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223240419 SXVRUVBCLCQNLZ-KRWDZBQOSA-N 478.203 5.232 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1)S(C)(=O)=O 223240680 NZKKOIDZSBFQNF-NRFANRHFSA-N 476.642 5.249 0 40 JKAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223243643 MXANDNWHLVPBLJ-VXKWHMMOSA-N 475.445 5.573 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C(=O)NCCC(C)C)c2ccccc2)cc1OC 223324409 VDTFHFVZPXGIRI-GDLZYMKVSA-N 488.628 5.179 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 223364721 TWSLGQOLEYAMQW-GOSISDBHSA-N 465.421 5.323 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 223441024 HDRTUGYOUNUSLV-UIOOFZCWSA-N 499.592 5.530 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 223676400 ONKZGVCSNOSAQM-QFIPXVFZSA-N 461.071 5.338 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 223836258 ASAKIFZLENFBMP-FTJBHMTQSA-N 499.592 5.924 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccccc3C(C)(C)C)c2)cc1 224175866 GIVTUHMYOIABBY-UHFFFAOYSA-N 489.612 6.781 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224178075 PMLXJEAMDCEQRP-SFHVURJKSA-N 481.489 5.725 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)cc1 224281117 AJYFSLLPTHGKBD-SVBPBHIXSA-N 469.610 6.534 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 224350009 CFFDXBYGGICNCC-AWEZNQCLSA-N 473.803 5.518 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccccc1C 224379524 VEMFBVXCNUGXFU-UHFFFAOYSA-N 451.566 6.492 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1CSc1ccc(Cl)cc1 224392360 GTULSHLKHJFVSO-VMPITWQZSA-N 493.072 6.112 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccccc1Cl 224481025 DZFQNIQDCJRWRO-UHFFFAOYSA-N 486.011 7.160 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224668451 CXFUPKYUFMCJAL-QFIPXVFZSA-N 481.489 6.055 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccc(Cl)s3)cc2)cc1 224727151 DGSSATUOYQQYLC-DNQXCXABSA-N 494.041 6.775 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224754846 KRMNVJKASKDTOG-LJAQVGFWSA-N 484.684 6.081 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 224797778 XTNAJZIHMQDIDQ-HSZRJFAPSA-N 479.448 5.569 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)NCc3ccc(Cl)cc3Cl)o2)c1 224897845 TXWCEHSLABIWQL-UHFFFAOYSA-N 453.325 6.254 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224916544 FYCJVMJGMFPLIS-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)c2ccccc2C)cc1 224943724 LSEPWPCTEDJSBE-UHFFFAOYSA-N 477.630 5.128 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)cc1OC 225201507 SITMVOGIXVAJJS-SXOMAYOGSA-N 497.624 5.407 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 225246230 YDFDUZKAQXRRQX-JOCHJYFZSA-N 495.422 5.768 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 225280331 LNNDQFUWYYYKGS-ROUUACIJSA-N 493.475 6.002 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 225302712 OTZDXTAQXBLOEK-GJZGRUSLSA-N 471.812 5.358 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 225313865 MRZLBDIELDHSJT-SJORKVTESA-N 467.462 5.726 0 40 JKAB O=C(CSCc1ccc(Br)cc1)Nc1nnc(SCc2ccccc2)s1 225373731 WEGWFZSQZUEVKU-UHFFFAOYSA-N 466.451 5.465 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 225694177 VDFRCGGQAUSESN-QVKFZJNVSA-N 469.384 5.233 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(-c2ccccc2)c1 225696178 OQANQISJONQKSC-KAYWLYCHSA-N 481.625 5.182 0 40 JKAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)c1cccc(OCc2ccccc2Cl)c1 225779833 XRKORRXSDPNPNA-QHCPKHFHSA-N 451.950 5.960 0 40 JKAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2cccnc2Cl)CC1)N1CCCCC1 257296291 RCBVSRLUVFMAJJ-UHFFFAOYSA-N 490.431 5.092 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3ccc4ccncc4c3)CC2)cc1NCc1ccncc1 257303600 SHWWZECFMBPREA-QHCPKHFHSA-N 464.613 6.035 0 40 JKAB CCC(CC)C(=O)N1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)C1 257328859 XHJYYSBDJGJDBA-SANMLTNESA-N 463.062 5.475 0 40 JKAB O=C1CCCC[C@H]2[C@@H](C[C@@H](Cc3ccccc3)N2CC(=O)N(c2ccccc2)c2ccccc2)N1 257343183 ZRVDSOIODOCPRW-FCEKVYKBSA-N 467.613 5.096 0 40 JKAB COc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCc1ccccc1F 408554183 BUGNXYYAXPALMN-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2c(C)cccc2CC)cc1OC 408623263 RXSGPQRSGQTJKG-UHFFFAOYSA-N 453.320 5.212 0 40 JKAB Cc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1 408698210 MENDYXDHMNHZTA-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3ccc(C)c(Cl)c3)n2)c1 408698536 QSZSBTYFZDMNJR-UHFFFAOYSA-N 462.937 5.474 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705212 ZTXFRFHINJFYNL-UZTOHYMASA-N 479.045 5.865 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1 408706000 SLCWYKNIQJOUHH-OAHLLOKOSA-N 479.385 5.509 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)cc2-c2ccc(-c3ccccc3)cc2)c1 408723911 AFJLJHJGAKGLQS-UHFFFAOYSA-N 463.968 7.420 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccccc4F)c(OC)c3)S2)cc1 408778973 NVDOUECZMDNBHM-LMSRTUJASA-N 464.562 5.575 0 40 JKAB CC(C)c1ccc(-c2nc(Nc3ccc(I)cc3)sc2CC(=O)O)cc1 408890141 OOLQRYTULWQJAA-UHFFFAOYSA-N 478.355 5.909 0 40 JKAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c1 408924320 GRWFPOCFVIGKFV-UHFFFAOYSA-N 468.644 5.593 0 40 JKAB COc1ccc([C@H]2NC(SCc3cccc(C)c3)=NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 408981079 YWVFNZLARYSRQC-AREMUKBSSA-N 487.625 5.859 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(C)cc2C)cc1 409026822 ZATUTAXSFSROKJ-UHFFFAOYSA-N 460.958 5.238 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)ccc1OCc1ccc(Br)cc1 409060504 WTGIOKFDZUCNHP-NDENLUEZSA-N 476.392 5.872 0 40 JKAB COc1cc(CNc2ccccc2C)cc(I)c1OCc1ccccc1F 409109269 ARYUIBCVPRSXJL-UHFFFAOYSA-N 477.317 5.938 0 40 JKAB Cc1ccc(COc2c(Br)cc(CNc3ccccc3C)cc2Br)cc1 409116305 USXIWQUKOSUSCB-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(I)c1OCc1ccccc1F 409174752 UQAIUWIGZXKXSB-UHFFFAOYSA-N 497.735 6.283 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1Cl 409228319 XFZLMWSHYPMYML-LPYMAVHISA-N 462.933 5.329 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)c(Cl)c3)C2=O)cc1 409247517 HYNABHJAKRSHRJ-LPYMAVHISA-N 476.916 5.019 0 40 JKAB O=C(COc1cccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)c1)Nc1ccc(F)cc1 637792 PLBXCOFPEMLMLH-MHZLTWQESA-N 485.490 5.753 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 647019 MJMNNAURXRLVJE-TZMCWYRMSA-N 458.868 5.327 0 40 JKAB O=C(OC[C@H]1[C@H](COC(=O)c2ccc(Cl)s2)C1(Cl)Cl)c1ccc(Cl)s1 703426 QHHFHZPUHGWOGQ-YUMQZZPRSA-N 460.187 5.550 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 885263 JSPOWCKHKXLWFJ-UHFFFAOYSA-N 463.603 5.073 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccccc2)c(C)c1 887793 WAFKZUDEACXYRE-UHFFFAOYSA-N 461.566 5.366 0 40 JKAB COC(=O)c1cc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)ccc1Cl 1212614 AEFJZCWEAUHHPH-FOCFSEODSA-N 495.962 5.550 0 40 JKAB COc1ccccc1/C=C1/SC(=O)N(CCC(=O)N2c3ccccc3Sc3ccccc32)C1=O 1298808 SLIZOMLMUAILRB-XQNSMLJCSA-N 488.590 5.951 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1331904 WBCGNFDXKKGNFY-MUUNZHRXSA-N 493.567 5.050 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=O)NCc2ccccc2)c1 1371568 VXNFEGZAOZYQQZ-UHFFFAOYSA-N 453.586 5.408 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)C(c2ccco2)C(C(=O)Nc2ccccc2C)=C(C)N1C 1624102 GJTVPKMVZKYNFP-UHFFFAOYSA-N 455.558 5.751 0 40 JKAB CC(=O)O[C@@H]([C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2OC(C)=O)CC1=O)C(F)(F)F 1677309 BCFJZDVCVPIQHL-WMTMUIGESA-N 472.544 5.250 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2083805 RWVYNFBHRIAPMA-OAHLLOKOSA-N 474.582 6.419 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc(COc3ccc(Cl)cc3)c2)sc2c1CCCCC2 2108507 NNBXGZOASTXTKB-UHFFFAOYSA-N 484.017 6.678 0 40 JKAB CCc1cc(=O)oc2cc(OC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c(Cl)cc12 2120378 CSPXDGFBOLHKHE-UHFFFAOYSA-N 463.958 5.245 0 40 JKAB biogenic CC(C)Cc1nc2sc3c(SCc4ccc(Br)cc4)ncnc3c2c2c1CCC2 2240384 WSQMONUPAZEHTG-UHFFFAOYSA-N 484.488 6.982 0 40 JKAB CC1(C)C(=O)[C@@](C)(Cc2ccc(Br)cc2)C(=O)O[C@H]1c1ccc(Br)cc1 2312661 MIQOXYZDVDPVMC-LAUBAEHRSA-N 480.196 5.654 0 40 JKAB CCCCCCSc1nnc2c3c4c(sc3nc(SCCC)n12)CO[C@](C)(CC)C4 2422105 FWQYZAMJEAHKNJ-JOCHJYFZSA-N 464.726 6.755 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccccc1 2444320 MXRWRPXLCDGKTN-UHFFFAOYSA-N 474.430 5.733 0 40 JKAB CC(C)(C)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccco1 2450277 NMCMXBXKKOVAJO-UHFFFAOYSA-N 464.566 5.754 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)cc1OC 2590354 YUXJKLSVXHWPCL-JXMROGBWSA-N 451.350 5.791 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2)cc(Br)c1O 2704014 LSFCVBXVCGHBKI-NRFANRHFSA-N 492.325 5.015 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)Sc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cn2)CCCC4)cc1 2921875 MNWOERKSVKCZTG-OAHLLOKOSA-N 496.057 6.046 0 40 JKAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1 3231137 UQHBFNJMYAXOSF-CYBMUJFWSA-N 495.815 6.039 0 40 JKAB O=C(c1cccc(Oc2ccccc2)c1)N(C(=O)c1cccc(Oc2ccccc2)c1)c1cnccn1 3235910 JEWJHFPXXBKNQR-UHFFFAOYSA-N 487.515 6.548 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccccc3)n2-c2ccccc2)c1 3259986 WHTZCUFQHXJQPY-UHFFFAOYSA-N 478.643 5.257 0 40 JKAB CC(C)(C)c1ccccc1NC(=O)c1ccccc1Sc1ncnc2scc(-c3ccccc3)c12 3349239 RCUSMCBIBQBFPN-UHFFFAOYSA-N 495.673 8.059 0 40 JKAB COc1ccc(CC(=O)OCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)cc1OC 3357631 QUSGFOLQVOVDNQ-VWLOTQADSA-N 499.357 5.360 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)c3ccc(Cl)cc3Cl)n2-c2ccc(C)cc2)cc1 3364722 MMDHRSQGFCTADZ-UHFFFAOYSA-N 498.435 6.745 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)C2(c3ccc(Cl)cc3)CCCC2)c2ccccc2)c1 3371671 YEIFEQIRZFFJLN-VWLOTQADSA-N 461.989 6.692 0 40 JKAB Cc1ccccc1OCC(=O)O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 3422309 XSFNEOQPWBFMGB-JOCHJYFZSA-N 477.866 5.969 0 40 JKAB COc1ccc(NC(=O)[C@@H](Sc2nnc(C)n2Cc2ccccc2)c2ccccc2)cc1Cl 3427996 NRLPVEYRYKALOT-QHCPKHFHSA-N 479.005 5.769 0 40 JKAB O=C(NCCOc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ccc(Cl)c(Cl)c1 3671505 PGNSZZRYXYAOPN-UHFFFAOYSA-N 498.193 6.361 0 40 JKAB CC1(C)C[C@@H](NC(=O)Nc2ccc(Cl)cc2)C[C@](C)(CNC(=O)Nc2ccc(Cl)cc2)C1 6232553 PGUMYISREQZMIK-YKSBVNFPSA-N 477.436 6.522 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)Nc3cccc(Cl)c3)cc12 6321941 ZXFPGJWMHZEWAM-UHFFFAOYSA-N 462.018 6.198 0 40 JKAB O=C(Nc1cc(Oc2ccccc2)cc(Oc2cccnc2)c1)C(c1ccccc1)c1ccccc1 6446087 ZEJYHPMIUHCWEN-UHFFFAOYSA-N 472.544 7.437 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3)c2[C@H](c2ccc(Br)cc2)N1c1cccc(C(F)(F)F)c1 6446775 QBEINMLQNLURTK-QFIPXVFZSA-N 498.302 6.608 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(C)cc4)cc3s2)cc1 8438372 DMHNJEAJKANEAN-UHFFFAOYSA-N 490.610 5.546 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 8590462 ZSWQAFFTTQLJQT-SANMLTNESA-N 492.616 5.176 0 40 JKAB CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccccc1C(F)(F)F)C(F)(F)F 8629596 WIRRZFQEBKMZHQ-KRWDZBQOSA-N 468.781 5.022 0 40 JKAB Cc1ccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2-c2ccccc2)cc1 8685799 ZYMSSKLBQQHYAJ-UHFFFAOYSA-N 454.555 5.289 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810536 UDQZTWHJFFTRHP-UHFFFAOYSA-N 487.767 6.147 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)c3)nc2c1 8831024 MMHWYOXMKYARJJ-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB COc1cccc(CSC2=Nc3cc(OC)c(OC)cc3C3=NC(=O)[C@@H](CC4CCCCC4)N23)c1 8925859 LISUEQWZLONQQG-JOCHJYFZSA-N 493.629 5.575 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(-c2cc3ccccc3oc2=O)cc1 9013301 QLXSJANCTIFSBL-UHFFFAOYSA-N 458.926 6.489 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nc2c1Cc1c(CO)cnc(C)c1O2 9116172 PJIGAALCCXCNQV-UHFFFAOYSA-N 498.608 5.329 0 40 JKAB CN(C)c1ccc([C@H](CNC(=O)c2cc(F)c(F)cc2Cl)c2c[nH]c3ccccc23)cc1 9119776 VJWUBEBRCKOMGC-IBGZPJMESA-N 453.920 5.727 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(Cl)c2)cc1 9237112 WDWBCMFUTVANAG-FGZHOGPDSA-N 492.004 5.395 0 40 JKAB O=C(c1cccs1)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)C[C@@H]1c1cccs1 9262844 BRONFABKERCURR-OAQYLSRUSA-N 493.635 5.602 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccccc1 9295169 AEAOYBQULGUKKS-XZOQPEGZSA-N 492.004 5.217 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2nnc(SCc3ccc(C(F)(F)F)cc3)s2)c1 9366691 ICTXVEUARLWGPQ-UHFFFAOYSA-N 455.483 5.119 0 40 JKAB CC[C@H](c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1Cc1ccccc1)N(C)C 9375772 NZANSSNTTSYISE-LJQANCHMSA-N 478.449 5.377 0 40 JKAB CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(C(F)(F)F)cc1 9390802 BWNZHYUIPZEKOF-UHFFFAOYSA-N 478.540 5.328 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)o4)=NN32)cc1 9424617 PBPXOSNSMKZQLG-WIOPSUGQSA-N 481.390 6.772 0 40 JKAB COc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)c(OC)c1 9489968 YWJAEXQNXHCGGB-ICSRJNTNSA-N 460.456 5.121 0 40 JKAB CC[C@H](c1nnc(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1Cc1ccccc1)N(C)C 9596508 SZACUSXZYHMXGG-PGRDOPGGSA-N 461.635 5.492 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@H](C(=O)N(C)C)c2ccccc2)nnc1-c1ccncc1 9604580 GPFZMCRZZBKBRL-NRFANRHFSA-N 463.994 5.213 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1 9665975 SYVXPPADQNRHEE-UHFFFAOYSA-N 450.372 6.297 0 40 JKAB CC(C)c1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1 9761212 BMKMRURXOAKTSG-AREMUKBSSA-N 476.020 8.082 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1 9763391 WPQDMBVLLXHYOB-UHFFFAOYSA-N 484.621 5.663 0 40 JKAB O=C(Nc1cc2c(cc1Br)OCCO2)c1cccc(OCc2ccc(F)cc2)c1 9824313 GQHFVMQCBLBJKA-UHFFFAOYSA-N 458.283 5.191 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccc(Cl)cc1Cl 9846222 MXWPLPIFNYNPPW-UHFFFAOYSA-N 492.840 7.050 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(CN3CCCCC3)n2-c2ccccc2)c2ccccc2)cc1 9876634 KITVKLJQWMRMAT-MHZLTWQESA-N 497.668 6.034 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(-c5ccc(F)c(Cl)c5)o4)c3)nn12 10010313 VYOBJHMNPJUGAB-UHFFFAOYSA-N 497.939 5.729 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11122590 VPMOAGHZSARXFV-UHFFFAOYSA-N 495.988 5.188 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1cc(-c2ccc(Cl)cc2)on1 11915942 LVLIFVBJDWENDV-UHFFFAOYSA-N 481.961 5.711 0 40 JKAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3ccc(Cl)cc3)[nH]2)cc1 12112530 XBMDNGZMVDYYTF-UHFFFAOYSA-N 498.029 5.602 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)Nc1ccccc1C(=O)N1CCCCC1 12137183 RVLSKMIPJZESTF-UHFFFAOYSA-N 494.444 5.292 0 40 JKAB CN(C)c1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Br)cc32)cc1 12485631 KBVWIMATDOJKDX-UHFFFAOYSA-N 453.771 5.602 0 40 JKAB Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCCC(=O)N[C@H](C)c4ccccc4)nnc23)c1 12528362 XSXVHOTUYQUTKM-HXUWFJFHSA-N 497.624 5.010 0 40 JKAB O=C(CCCSc1nc2ccccc2[nH]1)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 12529660 QHWKWZFMBUPYPW-UHFFFAOYSA-N 476.671 7.245 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)N4CCC(C)CC4)c4ccccc4n3)ccc2c1 12569998 FMKNJOIHSCBKFE-UHFFFAOYSA-N 468.553 5.479 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(CC)no3)nnc2-c2ccc(Br)cc2)cc1 12610016 JFLMOMHNULFUOO-UHFFFAOYSA-N 486.395 5.333 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(COc2ccccc2Cl)o1 12676499 YGGSDLYLGJPGMM-UHFFFAOYSA-N 468.760 5.104 0 40 JKAB C[C@@H](c1nc2scc(-c3cccs3)c2c(=O)[nH]1)N1CCC(C(=O)Nc2ccccc2)CC1 12930640 PDUIJHSTNGZZNB-HNNXBMFYSA-N 464.616 5.125 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1sc(-c2ccc(F)cc2)nc1C 12987183 BDWLUVVTRNRUMQ-UHFFFAOYSA-N 465.472 5.377 0 40 JKAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)Nc1c(Cl)cccc1C(F)(F)F 13057766 ONTLVEUIUJBDAY-UHFFFAOYSA-N 479.936 6.761 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)[C@@H]2c2cccs2)cc1 13108065 AGHOSSOHKCGLLL-UQBPGWFLSA-N 497.016 5.685 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)c3cc(C)n(CCc4ccc(F)cc4)c3C)c2n1 13148826 BQIRHLSOLXNBAE-UHFFFAOYSA-N 485.386 6.912 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)c1 13497933 PMJQTOMJQSAKTN-XMMPIXPASA-N 468.644 5.190 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2cccs2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1 13505929 WCNZSBNKWVOOHP-AREMUKBSSA-N 490.650 5.760 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4cccc5ccccc45)=NN32)c(C(=O)O)c1OC 13552587 YNUKXPZBHZYHKC-QDPGVEIFSA-N 480.520 5.798 0 40 JKAB Fc1ccc(N2CCN(c3c4c(nc5cc(-c6ccc(Cl)cc6)nn35)CCCC4)CC2)cc1 13562792 FHAWIUGBIZLOHX-UHFFFAOYSA-N 461.972 5.394 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)N3CCCC3)cc2)cc1 13585607 KOTACCCEAPBLOX-UHFFFAOYSA-N 499.032 5.045 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 13673337 FTOKPPSZYDUHFS-SFHVURJKSA-N 465.059 5.370 0 40 JKAB CC[C@@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13711916 MJNHSUHAQBFQJR-DEOSSOPVSA-N 471.022 5.114 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](C)Oc1ccccc1Cl 13870809 LUIYVTSMXDTSLA-ZDUSSCGKSA-N 495.830 5.585 0 40 JKAB CCCCOCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)n(C)c2ccccc12 13943804 KYCWSPXSXNBWKR-LJAQVGFWSA-N 452.598 6.597 0 40 JKAB COc1cc(OC)c(NC(=O)c2cc(-c3cc(C)oc3C)nc3c2cnn3C(C)C)cc1Cl 14051511 CBQNWWAUYRXNCX-UHFFFAOYSA-N 468.941 5.812 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(CN2CCOCC2)cc1 14273160 TZQDGHROITTXKY-SOFGYWHQSA-N 457.357 5.738 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1nc2ccccc2s1 14274540 LCQWANMBXPBRHR-JXMROGBWSA-N 474.394 6.390 0 40 JKAB O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 14399188 JONKXEDMAQVFFZ-UHFFFAOYSA-N 479.385 5.592 0 40 JKAB Cc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc(Cl)c(Cl)c1)C(=O)N3C(C)(C)C[C@H]2C 14671823 RKRATZWVFJUNGS-JCQPUDPBSA-N 461.414 5.867 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)Nc1cccnc1Cl 15229578 LSHYSPIVNDCLLV-UHFFFAOYSA-N 495.395 5.848 0 40 JKAB Clc1ccccc1-c1nnc([C@H](NC2CCN(Cc3ccccc3)CC2)c2ccccc2)o1 15733711 VHMZGEVPWGURDE-RUZDIDTESA-N 458.993 5.734 0 40 JKAB O=C(Oc1ccc([C@@H]2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)cc1)c1ccccc1 15945250 PKELBCOEMVSHPS-AREMUKBSSA-N 495.604 5.380 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c(C)c1 15974787 SMLZDYSMUADDQJ-HXUWFJFHSA-N 482.606 5.226 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)C1=O)Nc1ccc(Cl)cc1 16428237 MQCUCDLOKNPOCC-UUASQNMZSA-N 486.720 5.230 0 40 JKAB S=C(Nc1ccccc1)NC1CCC(CC2CCC(NC(=S)Nc3ccccc3)CC2)CC1 16489861 CBFRHMHJUUCRDL-UHFFFAOYSA-N 480.747 6.467 0 40 JKAB CCOc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16688542 ZYSQTFQFKYMPKV-QGZVFWFLSA-N 489.237 6.002 0 40 JKAB O=C(CCSc1nc2ccccc2s1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 16739437 GRMWLRMFLAGPTA-UHFFFAOYSA-N 480.467 6.771 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OC 16741815 BMPBNTDXLZNPQN-QHCPKHFHSA-N 496.346 5.862 0 40 JKAB CCCCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2ccsc2c1=O 16845755 DWKGKXCWHFOLMN-UHFFFAOYSA-N 477.409 5.363 0 40 JKAB COC(=O)c1ccccc1NC(=O)N[C@@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20220933 ANAMAZZBZSNIEL-FQEVSTJZSA-N 462.893 5.088 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20481632 INOZWRMHIHMNAB-UHFFFAOYSA-N 481.426 5.316 0 40 JKAB O=C(NC(N1CCCC[C@H]1c1cccnc1)(C(F)(F)F)C(F)(F)F)c1ccccc1Cl 20494823 XKDMDKUZJRMUPB-INIZCTEOSA-N 465.825 5.513 0 40 JKAB biogenic CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2Cl)CC1 20528619 KPOXUHVJMFMLTH-UHFFFAOYSA-N 472.073 5.580 0 40 JKAB CCCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(Cl)cc3)nc2s1 20582962 IEYNIOKRXSOLJZ-UHFFFAOYSA-N 485.034 5.692 0 40 JKAB COc1ccc(-c2cc(=O)[nH]c(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)n2)cc1OC 20634941 NQJVVVHFNOJNCJ-UHFFFAOYSA-N 485.931 5.461 0 40 JKAB CCN1CCc2c(sc(NC(=O)CSc3ccc(OC)cc3)c2-c2nc3ccccc3s2)C1 20779655 NGZLIKIHYSGMDB-UHFFFAOYSA-N 495.695 6.142 0 40 JKAB O=C1c2ccccc2-c2nc(Nc3ccc(Cl)cc3Cl)nc(-c3ccc(Cl)cc3)c21 20798095 KBTLXJAKUDTOPC-UHFFFAOYSA-N 452.728 7.059 0 40 JKAB Cc1ccc(Nc2nc(C)c(NC(=O)c3cccc(Cl)c3)c(Nc3ccc(C)cc3)n2)cc1 21153019 TWWZSTIWVHETJT-UHFFFAOYSA-N 457.965 6.795 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)cc1Br 21578570 LWJSJJVPGZJSKB-UHFFFAOYSA-N 479.374 6.834 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 21580760 RMNJWEKALAWUKL-UHFFFAOYSA-N 480.362 5.797 0 40 JKAB CCOc1ccc([C@@H](CNC(=O)c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1OC 21789282 IYCWLIGTOHJODO-OAQYLSRUSA-N 493.401 5.900 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 22711751 NEEJMDQEUQIVLE-UHFFFAOYSA-N 475.570 5.762 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(Br)c(C)n3)o2)cc1Cl 22749068 TWXNRNZHOLLVQU-UXBLZVDNSA-N 490.810 5.901 0 40 JKAB C[C@H](c1nn(CN2CCC(c3nc4ccccc4o3)CC2)c(=S)n1-c1ccc(F)cc1)N(C)C 23845391 DUSMDFIUWBCAQX-QGZVFWFLSA-N 480.613 5.143 0 40 JKAB CCCN(CC(=O)Nc1ccc(-c2ccccc2)cc1)Cc1nc(O)c2ccc(Cl)cc2n1 23908146 IJCAWYOSCBSACL-UHFFFAOYSA-N 460.965 5.507 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCCC[C@H]1c1nc2ccccc2s1 24385332 GZBNICSBAXWTMC-NRFANRHFSA-N 489.670 5.659 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(COc2ccc3ccccc3c2)nc2ccccc21 25424391 VXWKOOHQGAPFHE-QFIPXVFZSA-N 463.581 5.906 0 40 JKAB COc1ccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Sc2ccc(C)cc2)cc1 28289374 FZMRLLIZAOUXBM-UHFFFAOYSA-N 487.650 6.798 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1 30755905 XCPQKFYTXNIIGT-JOCHJYFZSA-N 456.995 5.658 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)n2[C@H]2CCCC[C@H]2C)c1 32858234 DMUPRRXBJXQBNV-GCJKJVERSA-N 498.674 5.139 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccc(Br)s2)c(C(F)(F)F)c1)c1ccc(F)cc1 32925960 WZEYXAZVDMJUIG-UHFFFAOYSA-N 487.272 6.173 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1C 33403868 XSBAZABMCRQSJN-UHFFFAOYSA-N 472.566 6.149 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1c(Cl)cccc1Cl 33619385 UZCOXDLUAVRMOC-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2ccc(Cl)cc2)c(C)c1 33749706 BNFAZNUMKWZBPJ-UHFFFAOYSA-N 477.070 5.295 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(-c4nc5ccccc5o4)c3C)o2)cc1C 35128587 FLPSHDMHEHOWGA-UHFFFAOYSA-N 481.577 6.807 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)cc1 35351519 CFBQIAMWYCHNHS-IARZGTGTSA-N 498.623 6.214 0 40 JKAB COc1cccc(Cn2cnc3c4cc(F)ccc4n(Cc4cccc(Br)c4)c3c2=O)c1 35400463 DVLQFKYXPCMARJ-UHFFFAOYSA-N 492.348 5.358 0 40 JKAB Cc1ccc(-c2noc(-c3c(NC(=O)Cc4ccc(Cl)cc4)sc4c3CCCC4)n2)cc1 35671272 ISEBZTPORDUJSJ-UHFFFAOYSA-N 463.990 6.487 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccccc5F)CC4)ncnc32)cc1 36628197 YCDSCHVDSYHJHX-UHFFFAOYSA-N 491.570 5.497 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1)c1ccc(OC)cc1 38755307 CUQNOOQMFUKGHQ-JOCHJYFZSA-N 472.994 5.339 0 40 JKAB O=C(Nc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1)c1ccc(Br)cc1 39756955 YJTXYXVLWNNRNJ-UHFFFAOYSA-N 479.359 5.472 0 40 JKAB O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)C1CCN(C(=O)OCC(F)(F)F)CC1 40024735 HXHPBFPFUXCFQX-UHFFFAOYSA-N 488.340 5.528 0 40 JKAB Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2Sc2ccccc2)CC(=O)N3)cc1 40400430 MQVKPUOUIFAJNT-LJQANCHMSA-N 497.580 5.038 0 40 JKAB Cc1ccc(-c2noc(-c3ccc(NC(=O)[C@H]4CC(=O)N(c5ccccc5C)C4)cc3)n2)cc1 46018743 GNOSGQDTKYZTJX-NRFANRHFSA-N 452.514 5.012 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@@H]1c1ccc(OCc2ccc(C)cc2)cc1 59227901 UIEFRKJKPRABRR-RUZDIDTESA-N 486.959 5.418 0 40 JKAB Cc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)c(Cl)c1 67292534 OFUWZFCOSPFWAT-DAAIQYDRSA-N 475.770 5.298 0 40 JKAB CN(c1ccccc1)C1CCN(C(=O)c2cccc(NC(=O)c3ccc(Br)o3)c2)CC1 72272776 FGDQZIXBPJMUKA-UHFFFAOYSA-N 482.378 5.035 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)NCc4ccc(F)cc4Cl)nccn3n2)cc1C 72328553 GLDLOPNLARWPAA-UHFFFAOYSA-N 454.958 5.214 0 40 JKAB O=C(COc1cccc(F)c1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 95946763 AUQFMTMQKZIERK-CIMDGYMNSA-N 476.498 6.306 0 40 JKAB CC(C)Oc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 96114819 GVWBPOKDVDLFLQ-GOSISDBHSA-N 458.466 5.099 0 40 JKAB biogenic COC(=O)C[C@@H](c1ccc(-c2ccccc2)o1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115001 WNDFPQUKRIACSV-IBGZPJMESA-N 482.488 5.826 0 40 JKAB biogenic CC(=O)N(c1nc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cs1)c1c(C)cccc1C 97987502 IZUBYJZKJVFBIN-VXLYETTFSA-N 486.380 6.096 0 40 JKAB CC1(C)CC[C@@]23CC[C@]4(C)[C@@H](CC[C@@H]5[C@@]6(C)CC[C@@H](O)C(C)(C)[C@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O 105367679 BVJDDPRBYGBPKD-BJVWGLQTSA-N 456.711 6.764 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)OC(C)=O)[C@@]4(C)CC(=O)[C@@]32Br)C1 123198936 LLIVSJLEUZJHPB-OGVHPJKDSA-N 497.470 5.225 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)(C)C 222678638 NGIKBIXPZWHGEN-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222751938 NVMMCIMOGMTADR-QGZVFWFLSA-N 465.034 5.353 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 222754117 YBGYCEQHIQXDIZ-MHZLTWQESA-N 492.660 5.471 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 222973061 AKIQUVBNPRWIPE-MRXNPFEDSA-N 499.866 5.974 0 40 JKAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223030565 YNEZJNOSJJSVMR-AREMUKBSSA-N 493.047 5.665 0 40 JKAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223244026 WRUWRLXXXFDDLK-FCHUYYIVSA-N 475.445 5.573 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccco1 223361607 KMUGGCKYGZMFNI-FCHUYYIVSA-N 480.387 5.870 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 223370439 OIRSLLHADXYPRD-RBJSKKJNSA-N 456.630 5.401 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1 223409050 NWRZYALZQWEXHU-MOPGFXCFSA-N 460.422 5.087 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 223410389 HWZGXCARKPIMTJ-RUZDIDTESA-N 464.606 5.084 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223411561 BUSDELFFLHHFIG-GOSISDBHSA-N 493.475 6.003 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 223534701 JEPNBPQESAWAOY-OAQYLSRUSA-N 483.867 6.302 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 223597116 UWBRAYHCXZHPKF-FQRUVTKNSA-N 481.011 5.576 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 223681950 XELCYCUIJRRFGN-RUZDIDTESA-N 499.438 5.457 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)C)ccc2C)cc1C 223767480 SZYHHBOSXKDPHN-UHFFFAOYSA-N 480.630 5.345 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)C)ccc2C)c1 223767641 SVPYLLJHDMOOHB-UHFFFAOYSA-N 480.630 5.345 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 223962198 NMEVFZDKKPCXHP-INIZCTEOSA-N 453.435 5.088 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 224041825 TWGVIAPSQOQLTQ-SFHVURJKSA-N 452.982 5.204 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1Cl 224152338 MHNDAISKHDZWQE-INIZCTEOSA-N 479.846 5.367 0 40 JKAB Cc1ccc(N(CC(=O)NCc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 224346664 WRSYYPQENWCTNZ-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 224413297 BVFUATXPALJYFC-PKTZIBPZSA-N 484.383 6.965 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224437358 FGZPICFDLVOVCD-LJQANCHMSA-N 476.231 5.786 0 40 JKAB CCC1(CC)C[C@H](NC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc2O1 224562500 DSMUWAHLJKTWPO-UZLBHIALSA-N 498.567 5.059 0 40 JKAB COC(=O)c1cc2cc(NC(=O)CCc3ncc(-c4cccc(Br)c4)o3)ccc2s1 224891417 MHUVKXFVFJSYNH-UHFFFAOYSA-N 485.359 5.677 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1 224907507 IVTSNDNOARSEED-DQEYMECFSA-N 458.562 5.506 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1Cl 224954712 QFFINBODBBWTKN-DHIUTWEWSA-N 453.011 5.837 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 225065591 YWMNVRCYOOQHSW-AREMUKBSSA-N 478.677 5.928 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 225302622 OTZDXTAQXBLOEK-HUUCEWRRSA-N 471.812 5.358 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 225332220 HSSGLWIXXOQPFC-ROUUACIJSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 225613361 LQKWQMNJOOTDCP-BTYIYWSLSA-N 453.385 5.397 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC(C)C 225632658 RHLHJZDEXGHDTF-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 225690520 PRHYYEDMXDMRLE-JPYJTQIMSA-N 463.449 5.875 0 40 JKAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3OC)ccc21 225697117 NMNGUHCGTBZZFS-UHFFFAOYSA-N 490.990 5.338 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)ccc2n1Cc1ccc(Cl)cc1 225783529 TVFSOBCXEPZKHC-UHFFFAOYSA-N 499.828 5.872 0 40 JKAB O=C(CCc1nc(-c2cccc(Cl)c2)no1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 225809686 YOJSEYSMBSDGRG-UHFFFAOYSA-N 466.324 5.846 0 40 JKAB COc1cccc(-c2noc(CCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)n2)c1 225825160 CBXFAHVYOPONGA-UHFFFAOYSA-N 461.905 5.201 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 225831507 UGDRRCGKIDYXOK-DEOSSOPVSA-N 480.630 5.083 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4cc(Cl)cc(Cl)c4)ccc32)cc1 225847030 NPXVYRBRFRNRHR-UHFFFAOYSA-N 461.370 5.306 0 40 JKAB Cc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975073 RTNNHEPOINMFHJ-UHFFFAOYSA-N 458.075 5.473 0 40 JKAB COc1cc(/C=C/C(=O)O)cc(I)c1OCc1ccc(Cl)c(Cl)c1 226336621 IBITZSQOUXNHHW-HWKANZROSA-N 479.097 5.283 0 40 JKAB CC1(C)Oc2ccccc2[C@H]2OC[C@@]3(CCCN3Cc3ccc(-c4ccc(C(=O)O)c(O)c4)o3)C[C@@H]21 257212886 CFIUVZUGBDWZQJ-GZWANVBQSA-N 489.568 5.634 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(C)cc1 408557130 MZKJXYQZPZIZLD-VWLOTQADSA-N 488.436 7.058 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1S(=O)(=O)Nc1ccccc1 408623756 SSFBJKGUHBMBPR-UHFFFAOYSA-N 491.613 5.064 0 40 JKAB O=C(O)/C(=C/c1cccc(I)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 408631701 AQDHKDAXKIOGGI-ZROIWOOFSA-N 484.702 5.212 0 40 JKAB CC[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 408644614 HCJDKMPWSUKEQR-NRFANRHFSA-N 481.335 5.308 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 408678294 FBNPUDABDUVHDY-HNNXBMFYSA-N 479.385 5.509 0 40 JKAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 408678632 UDRLFNITWJLLTE-UHFFFAOYSA-N 460.533 6.315 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c(C)c1 408680919 TVZOFBGBRICDJS-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2ccc(C)c(Cl)c2)c1 408697232 GJAJXUOPSDRDDZ-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2cccc(Cl)c2)c(C)c1 408697454 JLERVMOLJJCIMZ-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2ccc(C)c(Cl)c2)cc1 408698692 RKVRVQZUMMNOJK-UHFFFAOYSA-N 480.351 5.898 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2cccc(C)c2)cc1 408698719 RVVLEZKDPVTSHB-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB O=C(Nc1ccc(F)c(F)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704634 QSSMZDINDAKRPY-HSZRJFAPSA-N 458.917 5.645 0 40 JKAB COc1cc(-c2nc(O)c3c(C)c(C)sc3n2)cc(Br)c1OCc1ccccc1 408734060 CNJGYAQLTPMOSP-UHFFFAOYSA-N 471.376 6.031 0 40 JKAB O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1 408751169 XIVCBEMVCDDETB-GASCZTMLSA-N 477.438 6.575 0 40 JKAB COc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2)N([C@H]2CCCC[C@@H]2C)C1=O 408801122 TZIPVQSPMCTOME-USXRYGPLSA-N 457.619 6.902 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC(C)C 408809263 REXLRGSWMSLUSB-CXIGVPOSSA-N 493.693 7.174 0 40 JKAB Cc1c(/C=C2\S[C](Nc3ccccc3F)NC2=O)c2ccccc2n1Cc1ccc(F)cc1 408815621 SUQLLIWQMOHBHX-UHFFFAOYSA-N 460.529 6.039 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Br)cc2)nc2cc(-c3cccc(Br)c3)nn12 409036622 LYUZORSJEVNMEE-UHFFFAOYSA-N 497.112 6.607 0 40 JKAB COc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc(Cl)c1OCc1ccc(F)cc1 409112144 FDFMWDMKLGPQCQ-UUYOSTAYSA-N 465.952 6.610 0 40 JKAB Cc1cc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)o2)ccc1Br 409124080 IZDLAHBQGZIJMQ-JAIQZWGSSA-N 472.335 6.393 0 40 JKAB Cc1cc(-c2ccc(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)o2)ccc1Br 409125127 CDQVQFUNJJPOMJ-ODLFYWEKSA-N 474.763 6.912 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)cc1C 409173500 IXVPBJRJISUCED-UHFFFAOYSA-N 476.396 5.376 0 40 JKAB Cc1ccc(-c2ccc(OC(=O)c3ccc(CS(=O)(=O)c4ccc(C)cc4)cc3)c(C)c2)cc1 409175693 AMJDMOQQRQSEDI-UHFFFAOYSA-N 470.590 6.472 0 40 JKAB O=C(CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1cccc2cccnc12 409180507 YUFRJRFLEPLQOI-HHHXNRCGSA-N 472.928 5.774 0 40 JKAB COc1ccc(C(=O)[C@H](OC(=O)c2ccc(Cn3nnc4ccccc43)cc2)c2ccccc2)cc1 409183893 WDICQKNYYWPWHA-MUUNZHRXSA-N 477.520 5.269 0 40 JKAB CCOc1cc(C(=S)N2CCc3ccccc3C2)ccc1OCc1c(F)cccc1Cl 409195368 PBSDIXCLEUACPB-UHFFFAOYSA-N 455.982 6.191 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409362675 FZXYSVOZKWRSKT-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cc(C)ccc1OC 409389957 RPUPGWCMGRLABD-UHFFFAOYSA-N 466.603 5.017 0 40 JKAB CC(C)CCC[C@]1(C)Oc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2[C@@H]2O[C@H](C)CC[C@H]21 585263316 XWJWCWFXQSFUNL-NAHSOFMDSA-N 493.644 5.946 0 40 JKAB CCOc1cc(Cl)ccc1-c1ccc(C(=O)O)c(CCCOc2cc(C)c(Cl)c(C)c2)n1 585265078 GIHRQGDVTIJDFA-UHFFFAOYSA-N 474.384 6.781 0 40 JKAB COCC(=O)N1CCCCCCCCN(C(=O)c2ccc3nc(C(C)C)[nH]c3c2)Cc2ccccc21 618017403 KHNFWMCOUDRGRS-UHFFFAOYSA-N 490.648 5.662 0 40 JKAB Cc1ccccc1OCC(=O)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643567912 AEYXGUFWOLIJKS-RRPNLBNLSA-N 469.629 5.251 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)C3CCCCC3)CC2)C(=O)N1 2037949651 LAFUSMDZMZWCGS-SANMLTNESA-N 482.709 5.902 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 709161 MMTGMHMDLJBRKN-WFASDCNBSA-N 461.296 6.164 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 867033 TTWRCEJYIVWEGS-HOTGVXAUSA-N 487.284 5.919 0 40 JKAB COc1ccccc1-n1c(CNc2ccc(C)cc2)nnc1SCC(=O)N1c2ccccc2C[C@@H]1C 905035 ZRIWYBRKXHJYKU-FQEVSTJZSA-N 499.640 5.266 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccccc2)c1 916993 MCGQZOINFUAOAJ-UHFFFAOYSA-N 475.593 5.425 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(Cc1ccccc1)C(=O)c1cccs1 1333558 QXJFJLAWNXIYAU-XMMPIXPASA-N 450.579 5.720 0 40 JKAB COc1cc(OC)cc(C(=O)N(CCc2cccc(C)c2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1 1366528 WWYZVMUNLRDBQL-UHFFFAOYSA-N 484.596 5.356 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=O)NCc2ccccc2)cc1 1371202 PIOUCJQNKLIQIF-UHFFFAOYSA-N 455.558 5.066 0 40 JKAB CCCCCCOC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 2068368 XJDWJKLCXCOQDF-PAIGMYNKSA-N 479.576 5.820 0 40 JKAB Cc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc4ccccc34)n2-c2ccccc2)cc1 2073960 QFQUTZUAEDREDA-FQEVSTJZSA-N 464.594 6.515 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc(Br)c1OCc1ccccc1 2081818 UQXGWPYSURWGDG-UDWIEESQSA-N 482.305 5.520 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 2086155 KEQZGRVTBGNUMH-UHFFFAOYSA-N 454.982 7.136 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc5ccccc5c4)ccc3Cl)nc2c1 2145278 JCDKMTMAURRECK-UHFFFAOYSA-N 485.996 7.045 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccccc1 2204932 YJLXXVLOGAKNOB-UHFFFAOYSA-N 460.559 5.072 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)cc1 2251354 ARXUDICAKYKAGZ-BJKOFHAPSA-N 489.000 6.222 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2cccc(Cl)c2)N1Cc1ccco1 2415673 AOLGUZGDFYCIGR-IBGZPJMESA-N 470.706 5.547 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)C1 2606486 RVSIEXVZKBGXIA-HNNXBMFYSA-N 496.057 5.956 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 2649279 JYGALQRMRUHZJA-SANMLTNESA-N 483.955 6.156 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)nc1C 2704415 LHAWIYGXDJDISC-SFHVURJKSA-N 480.929 5.138 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3c(oc4ccccc43)c2=O)c1 2716040 WCJFKJGDGWKJFF-UHFFFAOYSA-N 483.593 6.096 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl 3191076 ZYSIKNSZMGCEFS-UHFFFAOYSA-N 494.772 6.748 0 40 JKAB C[C@H]1CCc2c(sc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c2C(N)=O)C1 3229586 UYOFXCADQNOVMM-DUVHGLKDSA-N 482.609 5.476 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)Nc1c(F)cccc1F 3241293 ZDWYULDRYCWAGL-UHFFFAOYSA-N 466.871 5.937 0 40 JKAB O=C(CCC(=O)c1cccs1)O[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 3253942 JFWDFXJVHVFRPM-NRFANRHFSA-N 495.906 6.306 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1 3286151 LEMGRXMZUDGDAU-UHFFFAOYSA-N 472.998 5.638 0 40 JKAB Cc1cccc(Nc2nnc(SCc3nc(O)c4cnn(-c5ccccc5)c4n3)s2)c1C 3331677 KIFGHVYUWBWSHT-UHFFFAOYSA-N 461.576 5.025 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1 3664167 CQTOSEWUBCMVEW-UHFFFAOYSA-N 469.429 6.912 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 3847555 MIJYXULNPSFWEK-BXXSUYNYSA-N 456.711 7.234 0 40 JKAB biogenic,in-vitro CCOC(=O)C1=C[C@]2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)Nc1c(C)cccc12 6089274 WJUNESRFMALGFM-HSZRJFAPSA-N 475.657 5.685 0 40 JKAB CCc1ccccc1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2c1N 8441178 DKZRPAIKJXBYCL-UHFFFAOYSA-N 484.024 7.681 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)c2sc3nc(C)cc(COC)c3c2N)ccc1Cl 8451356 NSFPKYRPPOZTDN-UHFFFAOYSA-N 461.971 5.196 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(OC(=O)COc3ccccc3)cc12 8584473 FMDRUWHBKDHRDF-UHFFFAOYSA-N 459.498 5.109 0 40 JKAB COc1ccc(NC(=O)N(CCc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 8671482 PUQPVPMLJWRHFC-UHFFFAOYSA-N 455.558 5.430 0 40 JKAB Brc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccncc2)cc1 8683405 CXMARJIBJBDNRC-UHFFFAOYSA-N 463.364 5.260 0 40 JKAB CN(c1ccc(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1)S(C)(=O)=O 8705719 AEJWQDWAEXTESP-UHFFFAOYSA-N 478.595 5.379 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1 8831601 RJVCQVGFEORVPX-INIZCTEOSA-N 457.665 5.248 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c(/C=C/c2ccccc2OC)nc2ccccc21)[C@H](C)COC 8835103 OOYORMTXXRXSGK-KIYMODEPSA-N 497.639 6.154 0 40 JKAB COc1cccc2c1O[C@H](c1ccc(OCc3ccccc3)cc1)N1N=C(c3ccccc3)C[C@H]21 8837420 AYFRPVIEBOXZDI-POURPWNDSA-N 462.549 6.517 0 40 JKAB Cc1ccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)oc2c1 8915351 SPWZFJMPSDKXIV-UHFFFAOYSA-N 472.566 5.224 0 40 JKAB CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1C 9057740 XEKBCYZWBRAHGA-ONUIUJJFSA-N 492.604 5.407 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238068 XAXIOQMKNZJONV-VXKWHMMOSA-N 476.005 5.613 0 40 JKAB CN1CCN(c2nc(Nc3cccc4ccccc34)nc(Nc3cccc4ccccc34)n2)CC1 9272422 QJOOLTLPNUNVMY-UHFFFAOYSA-N 461.573 5.417 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1C 9308971 VCFOKWBRAHIMBF-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB Cn1c(NC(=O)c2ccc(Cl)cc2)c(-c2ccc(Cl)c(Cl)c2)c(=O)c2ccccc21 9327891 ZIJUXSODHOVNQY-UHFFFAOYSA-N 457.744 6.418 0 40 JKAB Brc1ccc2c(c1)[C@H]1CC(c3ccncc3)=NN1C1(CCC(c3ccccc3)CC1)O2 9331768 REUHLMIYAUZFCC-KBXRBSQXSA-N 474.402 6.442 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)s1)Nc1ccc(F)cc1 9365805 KUHFDAAMQFZWJB-UHFFFAOYSA-N 464.547 5.327 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(F)(F)F)ccc1C 9390499 KTUCJCMLKFBHEZ-UHFFFAOYSA-N 462.493 5.481 0 40 JKAB Cc1nc(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)n(C2CCCCC2)c1C 9467461 HDLQRODRJFSBSW-FQEVSTJZSA-N 452.580 5.661 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)c1C 9469205 LILRFJMNEGNKSI-LJQANCHMSA-N 490.629 5.544 0 40 JKAB Cc1nc(Cc2nnc(SCC(=O)Nc3nc(-c4cc(C)c(C)cc4C)cs3)o2)cs1 9499591 ALBUPCADHWWARD-UHFFFAOYSA-N 471.633 5.205 0 40 JKAB CCCN(C(=O)Nc1ccccc1C(=O)OC)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9606995 XPYILOUWUAYIID-UHFFFAOYSA-N 477.630 7.093 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(F)cc3)n2C2CCCCC2)cc1 9612843 REXWRUNQBAGJOK-UHFFFAOYSA-N 468.598 5.049 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1Cc1ccco1 9667344 VHLOEPSFUYRDEA-SANMLTNESA-N 473.359 7.480 0 40 JKAB COc1ccc(SCC(=O)N(Cc2ccccn2)c2nc3c(C)cc(Cl)cc3s2)cc1 10020860 BKNPOIKXLUIFTD-UHFFFAOYSA-N 470.019 5.987 0 40 JKAB CC(C)Oc1ccc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1 11120483 MSXWCSXSODJBGN-UHFFFAOYSA-N 464.587 5.412 0 40 JKAB CCCCc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(C(C)C)C(C)C)CC2=O)cc1 12062222 XHCSWECRRFNWIE-HSZRJFAPSA-N 474.649 5.545 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)o4)=NN23)cc1 12194881 ULDXLLGPEGVPQY-KNQAVFIVSA-N 455.377 6.315 0 40 JKAB COc1ccc(C(=O)N(c2ccccc2)[C@H](C(=O)NCc2ccc(F)cc2)c2ccco2)cc1OC 12472302 IPAOJBULCFOGLO-SANMLTNESA-N 488.515 5.140 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3ccc(F)cc3)(N3CCCCC3)C(C)(C)C)ccc21 12524739 CBSNHRLJSQFSIO-UMSFTDKQSA-N 475.592 8.311 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)Nc3cccc4ccccc34)nc2c1 12546955 CCWPTKHTQQTCMB-UHFFFAOYSA-N 450.563 6.794 0 40 JKAB CCOC(=O)/C(=C\c1ccc(C)s1)C1=Nn2c(nnc2-c2ccc(C(C)(C)C)cc2)SC1 12630967 KXLKHDSWISIIRQ-UYRXBGFRSA-N 466.632 5.569 0 40 JKAB COc1ccccc1NC(=O)N(CCc1ccccc1C)Cc1cc2ccc(C)c(C)c2[nH]c1=O 12704190 GWLUDNKWBACHIA-UHFFFAOYSA-N 469.585 5.739 0 40 JKAB CCN(CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 12705961 LVBJFFBXIGYZDC-UHFFFAOYSA-N 455.002 5.174 0 40 JKAB COc1ccc([C@H](NC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)c2ccccc2)cc1 12750098 LZIKZDYIQLHZCP-AREMUKBSSA-N 481.577 5.039 0 40 JKAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)C1=O 12789608 FXPXYZFHPIPFMQ-PIKZIKFNSA-N 497.576 5.080 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1)c1cccc(OCc2ccccc2)c1 12856889 ITEGNFZFKSZFLJ-UHFFFAOYSA-N 495.598 5.979 0 40 JKAB COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1 13026726 VFNMAJKGZNXTPW-UHFFFAOYSA-N 490.556 5.406 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COc2ccccc2C(=O)O)cc1 13080218 KWDSIHUWQLTRJN-SANMLTNESA-N 480.520 5.303 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1S(=O)(=O)N1CCCC[C@H]1C 13098869 MWVGKLMSFKJMDG-HXUWFJFHSA-N 478.614 5.101 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500917 MEPDZQOAHNLMHL-SANMLTNESA-N 482.588 5.008 0 40 JKAB Cc1sc(/N=c2\cc(-c3cccs3)oc3ccccc23)nc1-c1ccc(Br)cc1 13724544 NLBGJRVGVISMAM-XIEYBQDHSA-N 479.424 7.588 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 14153273 KAEFEFDWFNXBMA-UHFFFAOYSA-N 482.671 5.384 0 40 JKAB CC(C)Cn1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nnc1-c1ccc(Cl)cc1Cl 14246796 MYOOBUDNDUFQOS-LJQANCHMSA-N 463.434 5.830 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1sc2ccccc2c1Cl 14290999 JGHOHCMBDDHHIY-UHFFFAOYSA-N 482.030 5.831 0 40 JKAB Brc1cccc(-c2nc(CSc3nnc(NCc4ccco4)s3)cs2)c1 14303411 SZVGQPOKPVFZCW-UHFFFAOYSA-N 465.423 5.922 0 40 JKAB CCCOc1ccc(Br)cc1C(=O)Nc1ccc(OCCOc2ccccc2)cc1 14652077 JQSOKQDHSUKMQB-UHFFFAOYSA-N 470.363 5.948 0 40 JKAB CC[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cc(I)c(O)c(OC)c2)N3)C1 15945400 SRDLVXSMOJNHAF-HUTHGQBESA-N 484.359 5.011 0 40 JKAB C[C@@H]1CCC[C@@H](NC(=O)CNc2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)[C@@H]1C 15980981 ILENHIYCXDOXTH-SPYBWZPUSA-N 499.371 6.613 0 40 JKAB COc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16195594 IUWHBGNCVWMRFS-MRXNPFEDSA-N 475.210 5.612 0 40 JKAB CCOC(=O)Cc1cnc(-[n+]2c(C(=O)OCC)cc(-c3ccccc3)cc2-c2ccccc2)s1 16382772 CBUJYDOZYSTSQH-UHFFFAOYSA-N 473.574 5.036 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 16676196 RHZFWWKLPDVAJZ-VWLOTQADSA-N 476.985 5.248 0 40 JKAB O=c1/c(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2nc(/C=C/c3ccccc3)nn12 16779444 IMYFQJHDVXEYAQ-BOIKWEOWSA-N 465.456 5.148 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1 16788821 HAGGPLIGDPJDKS-LJQANCHMSA-N 491.060 7.140 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3cccc(Cl)c3C)nccn2n1 16842400 HJWJVIWUAYTITM-UHFFFAOYSA-N 481.021 6.268 0 40 JKAB CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4c(C)cccc4C)C3)nc3ccccc32)cc1 16902557 AVHFLPFGDIGGIQ-QHCPKHFHSA-N 453.586 5.815 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCN(C)C4)cc1 19708226 ZIGJJAQSDIHKDJ-UHFFFAOYSA-N 496.057 5.372 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCSCc2cccc(Cl)c2)cc1 19856911 FBPXFUKENPYPQB-UHFFFAOYSA-N 489.062 5.137 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)N(C)Cc3ccccc3)cc2c1 20448322 MZXZIHXIJSZRDT-UHFFFAOYSA-N 494.638 5.316 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 20485384 DWBDZVMNKBRSGC-HSZRJFAPSA-N 491.440 5.765 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1 20528464 SGULWDNDANGRDI-UHFFFAOYSA-N 472.029 5.466 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1 20528788 PWACKCOKJJFXPD-FQEVSTJZSA-N 486.056 5.566 0 40 JKAB CCc1ccccc1NC(=O)Cn1c(=O)c(CNc2ccc(C)cc2)cc2ccc(OC)cc21 20940287 HSTGYEFTTDBJNI-UHFFFAOYSA-N 455.558 5.132 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1 21124791 VZPDATDOCBBGRC-UHFFFAOYSA-N 485.672 5.756 0 40 JKAB COc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccc(F)cc1 22073858 OCHMHOYYRLQQBX-UHFFFAOYSA-N 474.414 6.090 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 22233750 CZOAWMIOVVWFQP-UHFFFAOYSA-N 484.593 5.152 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22274171 FIYHYVNIGRVACM-UHFFFAOYSA-N 477.413 5.951 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 22430801 KDUCRARJNYQWDX-IBGZPJMESA-N 487.021 5.120 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Cc1csc(-c2ccccc2Cl)n1 23039559 AGLVNWQOVHWCFQ-UHFFFAOYSA-N 468.793 5.410 0 40 JKAB CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1-c1cccc(Cl)c1 23888620 PQYSIHPTUGCDQF-UHFFFAOYSA-N 477.033 5.959 0 40 JKAB Cc1cccc(C(=O)Nc2cc(Cl)c(NC(=O)c3ccc(S(C)(=O)=O)cc3)c(Cl)c2)c1 26884716 ZRRMBNVFRUPQJS-UHFFFAOYSA-N 477.369 5.210 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@H]1c1cccc2cccnc12 32815396 DACUUMJZHQZIAZ-VWLOTQADSA-N 458.521 5.441 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)NC[C@H](C)c3nc4ccccc4n3C(F)F)c2Cl)cc1 32855853 IXNHEIKMXNFYTE-HNNXBMFYSA-N 471.939 5.480 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)C[C@H](NC(C)=O)c3ccccc3Cl)n2)cc1 32937528 HDNAJOKFBFUIST-FQEVSTJZSA-N 457.983 5.458 0 40 JKAB Cc1ccc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(CC(C)C)cc3)cc(=O)n2c1 33026191 HNIONNIFOWNMAN-UHFFFAOYSA-N 493.654 5.295 0 40 JKAB Cc1ccccc1NC(=O)[C@H](C)Sc1cc(C)c2cc(S(=O)(=O)N3CCCCC3)ccc2n1 33087675 JHGWCYZUBKKMFA-IBGZPJMESA-N 483.659 5.146 0 40 JKAB Cc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C3CCCCCC3)OCO5)n2)cc1 33279851 PXZLOLIQLSBXHG-UHFFFAOYSA-N 490.585 5.671 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3)nc2c1 33617426 JMANLXCNSSFYDG-UHFFFAOYSA-N 498.520 6.098 0 40 JKAB COc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1cccc2ccccc12 33734305 AVUOLEGDNBWUCV-UHFFFAOYSA-N 456.405 5.961 0 40 JKAB Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4c(Cl)cccc4Cl)o3)SC2=S)c1 35041536 XZTUJABOYSYXKA-ODLFYWEKSA-N 460.407 7.276 0 40 JKAB COC(=O)C[C@]1(C)C(C(C)(C)C(=O)OC)=CC[C@@H]2[C@@H]3CC[C@@H]([C@@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]21 36371356 MGWDQABSOUWUTG-TWVZQZLQSA-N 488.753 7.606 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)cc1 40399466 FFDGIYIGJCHRIH-KRWDZBQOSA-N 486.359 5.008 0 40 JKAB COc1ccc(-c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)cc1 44320907 ZLGMTYBMTLVUJD-LJAQVGFWSA-N 493.559 5.897 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1cccs1)Nc1ccc(F)c(Cl)c1 46022433 UFSURSVIJZJITG-UHFFFAOYSA-N 450.004 6.164 0 40 JKAB CCN(c1ccc2sc(C(=O)N[C@@H](C)c3ccccc3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073642 SWMSWVKZCCLFFH-SFHVURJKSA-N 494.638 5.616 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 49908110 FQDHNMDEXZELOD-LJQIRTBHSA-N 476.576 5.401 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2c(F)cccc2Cl)C4)cc1 61997689 ABRROGRUUBQHMO-UHFFFAOYSA-N 451.881 5.613 0 40 JKAB biogenic COc1ccc(-c2nn(CN3CCN(c4ccccc4)CC3)c(=S)n2-c2ccccc2C(C)C)cc1 62356367 KLSVLGKKFIKXTB-UHFFFAOYSA-N 499.684 5.982 0 40 JKAB CC(=O)N(Cc1ccc(C)cc1)c1nc2ccccc2n(CC(=O)Nc2ccc(C(C)C)cc2)c1=O 64791386 KDBPGJVSXGEHBP-UHFFFAOYSA-N 482.584 5.020 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1 64985681 NCDSFQLIOUDVIM-HSZRJFAPSA-N 470.978 5.058 0 40 JKAB Cc1cc(C)n(-c2nc3c(N4CCN(C(=O)c5ccccc5C)CC4)c(Cl)ccc3s2)n1 72230146 KGMARDZMXDTIBH-UHFFFAOYSA-N 466.010 5.023 0 40 JKAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1 101087816 LSOWSSNQULASJV-VABKMULXSA-N 499.350 5.062 0 40 JKAB CC1=NN(c2ccc(F)cc2)C(=O)[C@@H]1[C@H](c1ccccc1)c1c(C)nn(-c2ccc(F)cc2)c1O 101622807 HKVIDXJVCNBHQS-ZCYQVOJMSA-N 472.495 5.335 0 40 JKAB COc1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3nc4ccccc4n32)cc1OC 102046758 RFHKCQGJSRZUPV-OAQYLSRUSA-N 462.347 5.872 0 40 JKAB Cc1ccccc1Cn1nc(C)c(NC(=O)CC23C[C@@H]4C[C@@H](C2)CC(c2c(C)noc2C)(C4)C3)c1C 102639068 AXDYNTOLFOZDRY-XKLJBVKJSA-N 486.660 6.328 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 102734427 AHVAHEGIIFNXEB-DSNGMDLFSA-N 476.960 5.570 0 40 JKAB COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1I 106684450 QHGMMPPJRNHKEJ-SXGWCWSVSA-N 485.730 5.190 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1Cc1c(F)cccc1Cl 106739753 KDKPROJCVDRXID-CFRMEGHHSA-N 476.960 6.719 0 40 JKAB Fc1ccc(COc2c(Br)cc(C(=S)N3CCCCC3)cc2Br)cc1 107823309 LGDVMSQOCXMSKY-UHFFFAOYSA-N 487.232 6.091 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C 108223478 OXFGCTOSYHBFSZ-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118923144 HWVAWHHNNDOXDU-WNJWKJQDSA-N 470.782 8.986 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 138561371 AAUSPIGOXZBLJG-HOTGVXAUSA-N 463.748 5.155 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1 214198178 XDVZSWHGBHIJIA-BUVRLJJBSA-N 463.530 6.040 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1Cc1c(Cl)cccc1Cl 214796804 LUVKQFBLEMHGLN-DJKKODMXSA-N 499.202 7.797 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)o2)cc1 214806950 MBZZTIOUULSUGQ-RGVLZGJSSA-N 488.348 6.277 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222546752 KQAVFGLDEGRAJK-MUUNZHRXSA-N 472.629 5.095 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc2C)c1 222933092 OJLMTJBXGNLQKY-HXUWFJFHSA-N 462.615 5.474 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223056086 QJHWLDDXFQMSET-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223284026 OFIFWMMLNCWFAT-MHZLTWQESA-N 493.047 5.448 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 223408616 DIIRECQLUXJDLL-GOSISDBHSA-N 495.447 5.495 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 223478764 QJPMQJMZNUCVHT-UFHPHHKVSA-N 472.629 5.237 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccccn1 223547466 IIDIGRWQIALNEB-XZOQPEGZSA-N 490.430 5.203 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2C)o1 223738463 QYTVHICFLLRYCJ-GOTSBHOMSA-N 469.994 5.229 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 223852714 NRDICRHJSCYYNJ-NRFANRHFSA-N 469.384 5.235 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224022065 CGNCORDLTGYCIG-LJAQVGFWSA-N 486.656 5.941 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1c1ccc2c(c1)OCO2 224027212 UUKRNMUEZGTJIY-WUFINQPMSA-N 490.588 5.931 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)o1 224189897 KAPSCCIZRAPYIP-DNQXCXABSA-N 455.539 5.305 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(CC)cc1 224276396 IMVUWSOKJSIYGZ-HHHXNRCGSA-N 493.047 5.448 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1COc1ccc(C)cc1 224472956 CVFHNPPGYQKTPX-UHFFFAOYSA-N 479.529 5.029 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224503395 UZROKHWXALGCFS-OAQYLSRUSA-N 485.839 5.749 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cccc(OC)c3)o2)c1 224553049 WBDHTVLGIMHRMY-RPBOFIJWSA-N 485.565 5.314 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1cc(C)cc(C)c1C 224615060 NNPYWQWLYJLMMI-UHFFFAOYSA-N 497.660 7.993 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1CSc1ccc(C)cc1 224667896 JALBDPJYGIZORO-UHFFFAOYSA-N 469.606 7.731 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224679698 RTCNPPPBNRLDLA-NRFANRHFSA-N 468.663 5.103 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224722441 NDBKANGLQBGVAN-LJQANCHMSA-N 487.438 5.003 0 40 JKAB Cc1cc(C)c(N(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c(C)c1 224824924 XZIYVLVZGBXBSY-UHFFFAOYSA-N 485.049 5.204 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)c1 224832281 OMALOADLKAQPAC-FTJBHMTQSA-N 488.613 5.336 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224837955 KHAHDDIKWNLIQZ-HKBQPEDESA-N 496.695 6.189 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)C 224874314 KDHKGMUWOPZHCU-AREMUKBSSA-N 463.021 5.356 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 224877938 NKCYLYSBYQUQIL-OAQYLSRUSA-N 453.385 5.255 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(Cl)ccc3Cl)o2)cc1 224918576 BOAYYEOCHMLNQR-UHFFFAOYSA-N 453.325 6.966 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1 225090688 BRLCZLLWWSJXRA-HHHXNRCGSA-N 464.650 5.754 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 225153007 NJONVXBDBSQVCZ-DEOSSOPVSA-N 457.014 5.147 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 225158042 XWDFEFYPZBPSTA-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1 225232744 UAAZCHOHVDPUMB-GOSISDBHSA-N 477.468 5.016 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 225284696 WJRGYDHVRNMRAA-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccccc1 225289642 YKUMBWHXQQVYOO-HHHXNRCGSA-N 474.670 5.644 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225759796 PGPAOIVFFQRKBI-NDEPHWFRSA-N 472.629 5.095 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225864669 MMGMGWISLSVIHI-UHFFFAOYSA-N 495.815 6.041 0 40 JKAB CC1(C)CCC(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)CC1 257212523 CDVCCWHDMDVWGW-TZYHBYERSA-N 475.052 5.702 0 40 JKAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@H](c2cccc(Cc3ccccc3F)n2)C1 257265648 LZSCUFZREBJJEM-DEOSSOPVSA-N 468.576 5.385 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)c(C)c1 408546043 PQPYGJDNWPZBJZ-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB Clc1cc(NCc2cc(Br)ccc2OCc2ccccc2)ccc1Br 408556410 KKBXOLJQWFODDN-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB COc1ccc(NC(=O)COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2OC)cc1 408556810 LUEJNXJNXKMOSV-UHFFFAOYSA-N 484.552 6.126 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 408606712 LQVSORKFOKNHLO-UHFFFAOYSA-N 494.613 5.170 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)c2cc(C)ccc2C)cc1 408610487 RGSGIVYKZZOYEK-UHFFFAOYSA-N 498.648 5.713 0 40 JKAB Cc1ccc(COc2ccc(/C=C(\Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)O)cc2)cc1 408631685 AJTUKXLAAGKKHR-HMAPJEAMSA-N 477.973 6.230 0 40 JKAB CCOc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)ccc1OCc1ccc(Cl)cc1 408635160 XLMYBKQHPADISM-UCQKPKSFSA-N 481.957 6.677 0 40 JKAB Cc1ccc(-c2noc(SCC(=O)Nc3cc(Br)ccc3Br)n2)cc1 408637656 MNENZSQTYDTJCT-UHFFFAOYSA-N 483.185 5.301 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(NC(=O)c4ccc(C)cc4)cc3)C(=O)[C@@H]2C1 408680926 INJVPFJLKJENDV-UKILVPOCSA-N 493.563 5.345 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)NC2CCCCC2)nc1-c1ccc(Br)cc1 408692764 UQJNPAQFQOHOTR-UHFFFAOYSA-N 473.802 5.721 0 40 JKAB CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)c2ccccc12 408811634 LRUARVSOPWDNOI-PSGRFXFZSA-N 471.646 7.293 0 40 JKAB COc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Br)cc4)cc3)C(=O)O2)cc1 408983592 GRRSAWDGFSDUPE-STZFKDTASA-N 478.298 5.021 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC(=S)N1 408983739 CEQKJKIZJDIFFT-NRFANRHFSA-N 451.636 5.419 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCc2ccc(Cl)c(Cl)c2)=N1 408987669 GHNVWJPDLXMEIB-HSZRJFAPSA-N 482.436 6.840 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C1=O 409092407 XMSKTKBXJLYSHQ-FRKPEAEDSA-N 477.196 6.935 0 40 JKAB CCCc1sc2nc(SCCOc3ccccc3)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409118957 PDKKRYDGOPGPOM-UHFFFAOYSA-N 480.655 6.278 0 40 JKAB CCCc1sc2nc(SCc3ccccc3Cl)n(-c3cccc(C)c3)c(=O)c2c1C 409121637 XHJNECQCMQHFNS-UHFFFAOYSA-N 455.048 6.962 0 40 JKAB CCOc1c(Br)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OC 409127573 OAWDLAOGKVQPJN-GZTJUZNOSA-N 454.386 5.473 0 40 JKAB COc1ccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 409131641 JCQNUNYIOUDLTC-UHFFFAOYSA-N 498.910 5.201 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C)cc1 409143564 HFDIREKAJZYJBS-RUZDIDTESA-N 496.028 6.433 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(F)c1C 409159217 ZNDSWFWUHODBHM-UHFFFAOYSA-N 456.587 5.487 0 40 JKAB COc1cc(CNc2ccc(F)cc2)cc(I)c1OCc1ccc(F)cc1 409206354 VEBZIORJHJSMIQ-UHFFFAOYSA-N 481.280 5.769 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C1=O 409211812 OQRBVAXTUPGNLD-XLTHYULKSA-N 477.941 5.436 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409259774 FCCGLAHLVKQAFS-UHFFFAOYSA-N 497.433 6.403 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1cc(Cl)cc(Cl)c1 409312818 NROFCLHOMWNBRA-UHFFFAOYSA-N 481.426 5.549 0 40 JKAB CC(C)c1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1 409353974 VUGJOQBOVCNIIV-JLPGSUDCSA-N 472.566 6.068 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC 409362291 TWNYUGPXQGGPKH-YBFXNURJSA-N 480.369 5.710 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@H]1c1cncc(-c2ccc(-c3noc(C(F)(F)F)n3)cc2)n1 585268024 UOEQWNXQYBBJNK-KRWDZBQOSA-N 461.444 5.284 0 40 JKAB C[C@H]1CN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCC2)CCCCCO3)C[C@H](C)O1 643579627 DZZJLZZMYVIKKY-GOTSBHOMSA-N 476.661 5.444 0 40 JKAB CC(C)c1nnsc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C)CCCCCO2 643580200 QHSRAQYBCXOJRH-UHFFFAOYSA-N 478.662 5.177 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)CCc1ccccc1 643584016 HVFBNHYCJJKVTI-VWLOTQADSA-N 464.650 5.588 0 40 JKAB COc1ccc(-c2nc(-c3cc4cc(Br)ccc4[nH]3)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547212381 BTDRKXAXHUQACN-UHFFFAOYSA-N 492.329 5.630 0 40 JKAB biogenic CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 1560408790 KATZGKAMTXMLFA-FUAOEXFOSA-N 455.703 7.777 0 40 JKAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NC4CCN(Cc5ccccc5)CC4)CCOCC3)c2)c1 2037834541 OQJURMHIXDUPTR-UHFFFAOYSA-N 496.695 6.091 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1 646550 FPTSNPXAUKQOTA-UHFFFAOYSA-N 450.486 5.332 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 720945 GWAHCNKVOHEOIK-UHFFFAOYSA-N 457.264 6.036 0 40 JKAB COc1ccc(CNC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)C[C@@H](C)CC5)cc1 1376564 AAJUQDZWBWPDCR-HNNXBMFYSA-N 495.674 5.004 0 40 JKAB Nc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1N 1600611 RSZIFLVCRFXVFX-UHFFFAOYSA-N 499.826 5.568 0 40 JKAB CC(C)(c1cc(Cl)c(OCCO)c(Cl)c1)c1cc(Cl)c(OCCO)c(Cl)c1 1653074 HOAPCQUXRZSCSQ-UHFFFAOYSA-N 454.177 5.368 0 40 JKAB O=C(O)[C@@H](Nc1ccc(Cc2ccc(N[C@H](C(=O)O)c3ccccc3)cc2)cc1)c1ccccc1 1735566 AKIJBWLOZLGBHT-SVBPBHIXSA-N 466.537 5.753 0 40 JKAB CCn1c(COc2ccc(Br)cc2)c(COC(=O)c2cccc(Cl)c2)c2ccccc21 1755804 JOUYDIWINWKVFA-UHFFFAOYSA-N 498.804 7.013 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)c1ccc(Cl)c(Cl)c1 1772417 FNDMNVVLZPBALU-UHFFFAOYSA-N 477.299 7.265 0 40 JKAB CCCCCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCC4 2066427 DANDFSSLFFLEGX-UHFFFAOYSA-N 454.621 5.265 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)n2)cc1 2095775 LSHOUEVNSFKJNG-UHFFFAOYSA-N 461.999 7.301 0 40 JKAB COc1cc(-c2nc(C(=O)NC3CCCCC3)cc3c2[nH]c2ccccc23)cc(OC)c1OC 2114335 PKFHHOMWBPKTET-UHFFFAOYSA-N 459.546 5.471 0 40 JKAB biogenic COc1ccc(CNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc(OC)cc3OC)n2)cc1 2135998 KFBLEOUQHVKKAI-UHFFFAOYSA-N 467.525 5.339 0 40 JKAB biogenic CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)NCCc4ccccc4)c23)CO1 2222620 DKDMPTZUEYOMLB-QHCPKHFHSA-N 473.689 5.106 0 40 JKAB COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)cc1 2239491 UGURXOGLRBPKBU-UHFFFAOYSA-N 478.643 5.584 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Br)cc2)sc1C 2245445 FKNFDZQSSYFRCA-SFHVURJKSA-N 467.344 5.379 0 40 JKAB CC1(C)c2ssc(=S)c2-c2cc(OC(=O)c3ccccc3)ccc2N1C(=O)c1ccccc1 2277154 WMLGTUZIWJPGFD-UHFFFAOYSA-N 489.643 7.321 0 40 JKAB COc1ccccc1-n1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CCC3 2296532 MUASPAQKLAGDRS-UHFFFAOYSA-N 489.449 6.544 0 40 JKAB CN(C)[C@H](CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)c1c[nH]c2ccccc12 2333968 IPQDCFORTGTPIG-GFCCVEGCSA-N 471.171 5.680 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2ccc(Br)cc2)sc2c1CCCC2 2378097 DUDCJSDBMVZNII-FMIVXFBMSA-N 493.448 5.093 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C)C4)cc1 2606488 MUJRGAIUBBVWGF-KRWDZBQOSA-N 475.639 5.611 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cccnc1 2616371 WZYRMCQJNDLWQI-HNNXBMFYSA-N 484.412 6.064 0 40 JKAB COc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)(C)C)cc4)nnn3c3ccccc23)cc1 2698929 GRZMQVHZXYPLSP-UHFFFAOYSA-N 487.585 5.160 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4C)nc4ccccc34)c2C(N)=O)C1 2741405 XWIJLLDSDCVWSJ-QGZVFWFLSA-N 469.610 6.138 0 40 JKAB Cc1cccc(Cn2c(C)nc3c(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c(C)c(C)cc32)c1 3133393 KNTDEYHTOWFBSR-UHFFFAOYSA-N 475.658 6.417 0 40 JKAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 3182622 OTOZGIMVUQHJBT-NDEPHWFRSA-N 482.605 5.416 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(Nc3c(C)cccc3C)s2)c2ccccc2)c1 3286325 YPLQQTMDODWZAW-HSZRJFAPSA-N 474.655 6.987 0 40 JKAB O=C(CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)N1CCCC1 3313329 HNUKRFUPMWVPKS-PDGQHHTCSA-N 478.376 5.232 0 40 JKAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 3314371 QYILNLXZGAXSQF-UHFFFAOYSA-N 492.819 5.427 0 40 JKAB Cc1cccc(N(C(=O)c2ccc3ccccc3n2)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)c1 3770962 GJHWVJIWFXPDMH-UHFFFAOYSA-N 491.635 7.148 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O 4176437 HDRRYXIUQYFKBV-PBTYWQTQSA-N 458.355 5.146 0 40 JKAB CCCC[C@H](CC)CC[C@@H](CC(C)C)NC(=S)N[C@@H](CC[C@@H](CC)CCCC)CC(C)C 4691820 SMPNDAVDFRAELB-LJWNLINESA-N 468.880 9.273 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)nc2c1 6135388 DHZRJEQJTXMKMX-UHFFFAOYSA-N 491.569 5.210 0 40 JKAB Cc1cc2cc(CN(Cc3ccccc3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1C 6320858 NMUHVTSVSQUMTI-NRFANRHFSA-N 455.627 5.783 0 40 JKAB Cc1cc(Br)cc2c(C(=O)OCC(=O)c3ccc(F)cc3)cc(-c3ccccc3)nc12 8383501 AUXROUPSDJZADM-UHFFFAOYSA-N 478.317 6.152 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc(C(=O)OC)c1C 8431740 GXKIYXXNYCDUQX-UHFFFAOYSA-N 474.538 5.487 0 40 JKAB COc1cc2nc(-c3ccccc3)nc(N3CCN(c4cccc(C)c4C)CC3)c2cc1OC 8738924 WAARZBYFGMWFLT-UHFFFAOYSA-N 454.574 5.257 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 8762471 AKGZGYCPEILHJF-HJRDJTPPSA-N 473.742 6.847 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@@H]2c2ccccc2)cc1 8845559 NZXKMEWFJISLKB-SANMLTNESA-N 453.542 5.196 0 40 JKAB COC(=O)c1ccc(CSC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(OC)c(Cl)c2)cc1 8883551 FNKYZVXSSYNCPE-MOSHPQCFSA-N 499.013 5.874 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)c3)oc2c1 8893328 HHCQNGCMYHUARK-UHFFFAOYSA-N 494.016 6.618 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)c(F)c1F 8899179 QMMKHOKIRAPWFF-UHFFFAOYSA-N 485.220 6.619 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OCC(=O)N[C@@H]4CCCc5ccccc54)ccc3c2=O)cc1OC 8990209 HRLHJAHTFILYRP-XMMPIXPASA-N 499.563 5.358 0 40 JKAB biogenic CCc1ccc([C@H](NC(=O)CSc2nnc(-c3ccccc3F)n2C)c2cccc(F)c2)cc1 9052415 MKAIQIFMFBNGGE-DEOSSOPVSA-N 478.568 5.321 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)ccc1OCCC(C)C 9161351 ORGSHFPPXGGGBO-HHHXNRCGSA-N 498.579 6.070 0 40 JKAB Cc1cccc(-n2c(SCc3ccc(F)cc3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)c1 9169065 TUIXCZWFXOXAID-NRFANRHFSA-N 480.630 6.284 0 40 JKAB COc1ccc(OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)cc1 9185494 XUZJHNJZERFAAY-SANMLTNESA-N 486.531 6.151 0 40 JKAB NS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2nc3cc(Cl)ccc3s2)c2ccccc2)cc1 9227656 BGVYZVSALHKHQO-IBGZPJMESA-N 490.031 5.069 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)c(C)c1 9238239 DACUNJRZKKPBST-PKTZIBPZSA-N 455.587 5.268 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(C)cc2)cc1 9308306 VVLFVTIGQASIII-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CS(=O)(=O)c1ccc(C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)cc1 9366904 VMJMJTMAAWLBNU-UHFFFAOYSA-N 471.003 5.117 0 40 JKAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCc2ccc(Cl)cc2)cc1 9382887 VOXNXXHHOUWCRZ-UHFFFAOYSA-N 495.029 5.646 0 40 JKAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@]3(c3ccccc3)C2=O)cc1 9427330 PAOUSIQTYVKBIL-DURBRWELSA-N 476.532 5.068 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1 9454348 SYDQJPRGIOPDIL-LQUSUNTNSA-N 463.986 6.478 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)n(-c2ccccc2)n1 9464615 JYVJMOYQFWHAEI-UHFFFAOYSA-N 495.612 5.171 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)cc1 9531809 RDQPTTQNGIQDOS-UHFFFAOYSA-N 496.614 7.303 0 40 JKAB CCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 9556570 KDMKEIQITJBSSO-QFIPXVFZSA-N 460.555 5.795 0 40 JKAB Cc1cc(CSc2nnc(-c3ccc(Br)cc3)n2CCc2ccccc2)on1 9605609 BVDJFHJQHQSIHY-UHFFFAOYSA-N 455.381 5.539 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cc3ccccc3)cc2)sc2c1CCN(C(=O)OCC)C2 9639273 IBTLZGBABKPQHL-UHFFFAOYSA-N 492.597 5.283 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)s2)c(OC)cc1NC(=O)c1ccccc1 9752765 SWELBBVVMRNPDH-UHFFFAOYSA-N 492.984 6.590 0 40 JKAB COc1ccc(-c2noc(CCCCCNC(=O)c3cc(Br)ccc3Cl)n2)cc1 9909678 JFACKTXRGCHDNO-UHFFFAOYSA-N 478.774 5.304 0 40 JKAB O=C(Cc1csc(-c2ccsc2)n1)NCc1ccc(-c2ccc(Br)cc2)o1 9996262 NMNSLOVYQDSSQC-UHFFFAOYSA-N 459.390 5.753 0 40 JKAB C[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 10213220 FSFCNWOOKDEZNO-KRWDZBQOSA-N 487.633 5.278 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@@H](C)CCCC(C)C)nnc2-c2ccncc2)cc1 10249870 SCSCGQNOMPGUIU-IBGZPJMESA-N 467.639 5.151 0 40 JKAB CC(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1 12285324 DNOOATXXIZSAIJ-AREMUKBSSA-N 478.386 5.580 0 40 JKAB CCOC(=O)N1[C@H](C(Cl)(Cl)Cl)N(C)C2=S1N(c1ccccc1)C(c1ccccc1)=N2 12438451 VIQTUJJTOTYTLM-OYGDXLDBSA-N 485.824 5.240 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)n1-c1ccc(F)cc1)N(C)C 12515014 RHGZCFXKUYYPRX-SBUREZEXSA-N 495.649 5.088 0 40 JKAB COc1ccc(C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)cc1OC 12546485 ZITYGQCWDSUHSQ-UHFFFAOYSA-N 452.963 5.730 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 12564597 KEEFLWONRKOIFS-FQEVSTJZSA-N 470.298 5.115 0 40 JKAB COc1cc(C(=O)Nc2nnc(CC(C)C)s2)cc(Br)c1OCc1ccccc1 12688044 XTOJPSDBZNUHSU-UHFFFAOYSA-N 476.396 5.339 0 40 JKAB CCN(CC)CCCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 12704600 NMYPPBNKEZKZGS-UHFFFAOYSA-N 452.574 5.050 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)CC2)c2ccccc12 12739382 QAUCDZXHGSWOCA-INIZCTEOSA-N 485.411 5.885 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc12 12851487 PZNIKDBQUFFBDG-UHFFFAOYSA-N 464.978 5.252 0 40 JKAB Cc1ccc(C)c(NC(=O)Cc2nc(Cn3cnc4c(Cl)cc(Cl)cc4c3=O)cs2)c1 12978217 OFMZDEOZZNPBDE-UHFFFAOYSA-N 473.385 5.006 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(Cl)cc1F)CC2 12996276 RQQOTHIWXNLKKA-QHCPKHFHSA-N 460.958 5.144 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](CC)c3nnnn3C3CCCCC3)cc2c1 13063665 ACSHGXNXWCWNLU-VWLOTQADSA-N 462.642 5.478 0 40 JKAB COc1cc(C(=O)Nc2cccc(SC)c2)cc(Br)c1OCc1ccccc1 13109432 GTRXQIBWUBXIKW-UHFFFAOYSA-N 458.377 6.011 0 40 JKAB COCCn1c(SCc2csc(N(C(C)=O)c3ccccc3)n2)nnc1-c1ccccc1 13135129 NQOCQYLURBGWCN-UHFFFAOYSA-N 465.604 5.025 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccc(C)cc2)c1 13496558 BJAOYAQQUZTBRJ-GDLZYMKVSA-N 498.648 5.694 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1 13502287 QUSXZPKVSMXJLJ-AREMUKBSSA-N 490.003 5.775 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 13579527 FIKJNCCWLUYMNV-HNNXBMFYSA-N 483.351 5.380 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1 13615104 GTTOIIWRDVXINA-CAZKKTPXSA-N 464.746 5.243 0 40 JKAB biogenic C[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 13632040 ARTWGLCVBDQHCI-LJQANCHMSA-N 485.049 5.710 0 40 JKAB O=S(=O)(Cc1ccc(Cl)cc1Cl)NCc1ccc(OCc2ccc(F)cc2)cc1 13675014 RPWHWOOBZOACOE-UHFFFAOYSA-N 454.350 5.331 0 40 JKAB COc1ccc(CNC(=O)c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1OC 14093010 NXKJXALUUCWLSP-UHFFFAOYSA-N 476.356 5.528 0 40 JKAB CCOc1cc(/C=C/C(=O)N2CCN(Cc3cccc(C)c3)CC2)ccc1OCc1ccccc1 14230119 KOWIFBOLJLIAQB-FYWRMAATSA-N 470.613 5.330 0 40 JKAB CCCCc1ccc(N2C(=O)CS[C@@]23C(=O)N2c4c(cc(OCC)cc43)C(C)=CC2(C)C)cc1 14671875 JRBBUXSVLGZUJZ-NDEPHWFRSA-N 476.642 5.903 0 40 JKAB C/C=C(/C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc3c(c1OC)OCO3)C[C@@H](C)[C@@H](C)C2 14688832 ZRJPWPHGPZYNIS-YPCCIVHHSA-N 468.546 5.351 0 40 JKAB biogenic,in-vitro CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(OCC)c(Br)c2)c1 14831546 XNGXNJQCAJEZPY-UHFFFAOYSA-N 498.830 5.367 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)c2c(-c3ccccc3)[nH]c3ccccc23)c1 14943650 MCGTYHPNNUIWRL-UHFFFAOYSA-N 473.532 6.217 0 40 JKAB CC[C@H](Sc1nc2ccccc2s1)C(=O)OCC(=O)c1ccc(Br)cc1 14944880 GTLBIWGUECZODP-INIZCTEOSA-N 450.379 5.356 0 40 JKAB O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 15356693 KILVKCKVLVSPHH-UHFFFAOYSA-N 498.945 6.549 0 40 JKAB O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)c1ccccc1F 15379136 UWPRTGGGWUIEIU-UHFFFAOYSA-N 465.453 5.180 0 40 JKAB CCc1ccc(C=C(C(=O)Nc2ccccc2F)C(=O)Nc2ccccc2F)cc1[N+](=O)[O-] 15518964 ZIJHAZKNZXTLRK-UHFFFAOYSA-N 451.429 5.096 0 40 JKAB COC[C@H](C)n1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1cccc(Cl)c1C 16065351 WLESRRFGOVOVFL-GOEBONIOSA-N 493.004 5.285 0 40 JKAB CCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(-c3nnc(-c4ccc(C)cc4)o3)cc2)cc1 16288347 PLGCCWKIKXFBJK-GOSISDBHSA-N 471.513 5.295 0 40 JKAB CCC(=O)N1N=C(c2ccc3c(c2)CCCC3)Sc2c1nc(-c1ccc(C)cc1)n2C(=O)CC 16777559 NJPGXJJQFWLNGR-UHFFFAOYSA-N 472.614 5.998 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(F)cc3Cl)nccn2n1 16842404 RUHDDUJGEHFCGF-UHFFFAOYSA-N 484.984 6.099 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4ccc(F)cc4Cl)nc23)cc1 16846131 GRBSATKVRLWDJV-UHFFFAOYSA-N 473.982 5.494 0 40 JKAB COc1ccc(NC(=O)CN(Cc2ccco2)C(=O)C[C@H]2[C@@H](c3c(C)[nH]c4ccccc34)C2(C)C)cc1 16949596 VVBTTXWTXRKHHY-OUTSHDOLSA-N 499.611 5.875 0 40 JKAB O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2nc3ccccc3s2)CC1 17191687 JFVZTSHEWRYSIB-UHFFFAOYSA-N 450.567 5.474 0 40 JKAB O=C1C[C@@H](c2ccco2)Cc2nc(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)ncc21 17251035 QNAGJSOPTVLJRS-INIZCTEOSA-N 467.916 5.990 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(C(C)(C)C)cc3)o2)nnc1-c1cc(Cl)ccc1OC 19929390 IAIWPRWAQBPGOO-UHFFFAOYSA-N 484.025 6.267 0 40 JKAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 20489915 HHPCMUAAFWMRBD-VWLOTQADSA-N 460.574 6.041 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4ccc(Oc5ccccc5)cc4)ccc32)cc1 20766108 WJEFEFWXUUQOEI-UHFFFAOYSA-N 498.604 6.181 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1 20894942 ULXNPTIWIYGPSQ-UHFFFAOYSA-N 451.548 5.727 0 40 JKAB COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(C)cc4)cc3s2)c1 20894957 QRMGDYUDUKMXSF-UHFFFAOYSA-N 463.584 5.596 0 40 JKAB CCOc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22073872 YWHRJEBVZIXJLJ-UHFFFAOYSA-N 494.890 7.539 0 40 JKAB CCCn1nnnc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 22111690 UOYVDFACDFCYHU-UHFFFAOYSA-N 471.186 5.344 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(OCCSc3ccccc3)cc2)c2ccccc2)cc1 22526260 UMSVNAYACYZSSY-MUUNZHRXSA-N 453.607 6.686 0 40 JKAB CC(=O)Nc1ccc(NCc2ccc(-c3ccc(Br)cc3)o2)c(N2CCOCC2)c1 22636711 XXGFFXPJMXVMJM-UHFFFAOYSA-N 470.367 5.116 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3)n(-c3nc(-c4ccc(Cl)cc4)cs3)n2)cc1 22710003 UCBDJXIDUMACML-UHFFFAOYSA-N 473.985 7.000 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccc4ccccc4c3)c2)cc1 22738761 DJCPJUMMQWLOMR-UHFFFAOYSA-N 481.621 6.516 0 40 JKAB CCc1nc2sc([C@@H](c3ccccc3Cl)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1 22854756 ZAHRXTDZYAAQCG-HXUWFJFHSA-N 488.444 5.277 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 24606192 DJXQXPGGZSPDHL-UHFFFAOYSA-N 484.687 5.255 0 40 JKAB Cc1c(NC(=O)c2sc3cc(C(C)(C)C)ccc3c2Cl)c(=O)n(-c2ccccc2)n1C 26965956 VUDFCNDXWHJABR-UHFFFAOYSA-N 453.995 5.902 0 40 JKAB Cc1nc(-c2ccsc2)sc1C(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 27124680 CRERHMSMNZXFHC-UHFFFAOYSA-N 456.980 5.688 0 40 JKAB COc1ccc(Cl)c(-c2cc(C)c3nc(Nc4ccc(OCCN5CCCC5)cc4)nnc3c2)c1 28702733 OJBBZIACVFADED-UHFFFAOYSA-N 490.007 5.880 0 40 JKAB CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@@H]2c3cc(OC)c(OC)cc3CCN2C1 31622717 XXLZPUYGHQWHRN-JWQCQUIFSA-N 478.633 5.008 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)cc1C(F)(F)F 32925958 PHTIGMVLGLINLH-UHFFFAOYSA-N 466.818 6.011 0 40 JKAB CCOc1cc(C(=O)NCc2cccc3ccccc23)cc(I)c1OCC 33573003 VYKNVDZEVBVTIE-UHFFFAOYSA-N 475.326 5.172 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)cc4F)C3=O)cc2)c1 33672266 FMCRSNHTAXXPNQ-FSJBWODESA-N 494.519 5.527 0 40 JKAB CCCCO[P@@](/C=C1\N(C)c2ccccc2C1(C)C)(=Nc1ccc(C)cc1C)c1ccccc1 33690381 DUAOUVJTXAJAFG-JOUJITQXSA-N 472.613 8.462 0 40 JKAB CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 33779736 IOGNEOLWQVKWNC-UHFFFAOYSA-N 487.861 6.991 0 40 JKAB CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccc(F)cc1 35176704 NVMWEYUMDXSHGB-UHFFFAOYSA-N 464.606 5.297 0 40 JKAB COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]32c2ccccc2)cc1 35199387 DYWADYLSDWXVEG-DURBRWELSA-N 476.532 5.068 0 40 JKAB Cc1ccc2c(Nc3ccc(Br)c(C)c3)c(C(=O)N3CCC[C@H](C)C3)cnc2n1 49005356 HVBUXTWOJRLYDI-AWEZNQCLSA-N 453.384 5.625 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)c4ccc(OCc5ccccc5)cc4)c3)nn12 57316936 BYXWLGGLPWBSNI-UHFFFAOYSA-N 455.543 5.247 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(C)c(I)c(C)c1 59294603 RIZZQPOKHLLAOG-SNAWJCMRSA-N 476.141 5.875 0 40 JKAB Fc1ccc([C@H](c2nnnn2C2CCCCC2)N(Cc2ccc(Cl)cc2)C[C@@H]2CCCO2)cc1 59402169 IVYPRBAHEYHSQN-LOSJGSFVSA-N 484.019 5.741 0 40 JKAB COCc1nc(NCc2cccnc2OCC(F)(F)F)c2c(-c3ccccc3)csc2n1 60277678 BCSNAJYBSNZKBZ-UHFFFAOYSA-N 460.481 5.453 0 40 JKAB COc1cc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)cc(OC)c1 67295253 HPQQDFMGTDQVFR-GFMRDNFCSA-N 486.347 5.154 0 40 JKAB CCOc1ccccc1C(=O)N1CCC(c2nc(NC3CCCCC3)cc(-c3ccsc3)n2)CC1 72341344 SKVXNSSAJKALOT-UHFFFAOYSA-N 490.673 6.368 0 40 JKAB COc1ccccc1Cn1c(SCc2cccc(C)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 73690828 HFBOQLRJSUIFJW-UHFFFAOYSA-N 467.594 6.049 0 40 JKAB CCCCCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(O)c2ccccc21 100689762 TYJWBVRKSVKTAU-UHFFFAOYSA-N 482.005 6.317 0 40 JKAB C1=C(c2ccc(-c3ccccc3)cc2)Nc2nnnn2[C@H]1c1ccc(OCc2ccccc2)cc1 101242658 YANYDYAXPRXFTK-MUUNZHRXSA-N 457.537 5.975 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2 102574536 DJHUAHHAFDPAJE-IJKBLAIYSA-N 458.406 5.250 0 40 JKAB Cc1ccc(C)c(OC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)c2)c1 102647392 KDBBYZBFWJMNPC-NQHRYMMQSA-N 453.538 5.596 0 40 JKAB COc1cccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(F)cc4)C3=C(O)C2)c1 104152975 RKQBKZVWTWGOSH-PIIWDFAUSA-N 456.517 6.404 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C1=O)N1CCCCC1 106757134 LCWXWWMXPLMGIT-BKUYFWCQSA-N 488.968 5.107 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1cccc(Cl)c1 107033493 GOPYEWOIFGUJTH-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB O=S(=O)(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(Br)cc1 107396380 JBJIULGSDHBUCA-UHFFFAOYSA-N 459.081 5.031 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O 205776903 SHAGWZXSIVFNFY-YDZHTSKRSA-N 495.984 6.060 0 40 JKAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 216425460 NHPFOOWTKNVQIF-JOCHJYFZSA-N 493.412 5.899 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 222553392 CWFXDXFJTLQSMQ-FQEVSTJZSA-N 455.813 5.521 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 222786108 ZKMOFYHJOLRHIH-MRXNPFEDSA-N 467.462 5.559 0 40 JKAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCCC2 223080916 ZJCKRZBGLPWAOL-JOCHJYFZSA-N 454.617 5.309 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223113762 WUGRARDXCGJMDX-MUUNZHRXSA-N 470.657 5.693 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223197594 QAUVOETWUIPAEO-VWLOTQADSA-N 466.984 5.536 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 223291005 WUJAGWVUNCPDOO-YWEHKCAJSA-N 472.629 5.400 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)ccc1C 223351417 PFEPZTFRUAMJSX-RUZDIDTESA-N 479.020 5.112 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(CC)cc1 223355018 NLUGAVAVOCDQBB-HHHXNRCGSA-N 477.048 5.611 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1)c1ccccc1 223356958 YWIGHTKDOSNIKZ-RXSCDKOLSA-N 452.579 5.733 0 40 JKAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223428278 BVAGCYRAFDWNNY-NDEPHWFRSA-N 477.048 6.349 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223466265 NJJKRYHEISSJTP-KRWDZBQOSA-N 497.488 5.569 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 223629342 GMZJCUTYZZZMBZ-RUZDIDTESA-N 499.438 5.321 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c2ccccc2)cc1 223719373 SWZSBRBLMQUVNJ-UHFFFAOYSA-N 486.549 5.429 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223807595 HNDDRBUAJMJQGS-KRWDZBQOSA-N 463.405 5.157 0 40 JKAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 224012248 IPEPOKKHUQEEGN-AWEZNQCLSA-N 472.950 5.041 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccccc1Cl 224135554 KFFRVKSJCBYQMY-UHFFFAOYSA-N 473.956 6.759 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)Cc1c(Cl)cccc1Cl 224240914 UOLPMFALIUHCKJ-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1 224356812 LXBKZHBSMOJEKU-VQTJNVASSA-N 458.450 6.206 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224419134 VBCLFDLYCZOWGH-BJKOFHAPSA-N 473.529 5.444 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C1CCCC1 224492748 SMFUULIFLBOISZ-BJKOFHAPSA-N 495.490 6.555 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccccc2C(C)C)cc1OC 224559690 NJHVAMLNFLASDU-QNGOZBTKSA-N 450.560 5.298 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 224618252 ILLLVZRIXLHADV-GOTSBHOMSA-N 482.392 6.531 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCCC1 224698274 KEYRLHOVUCANNX-HXUWFJFHSA-N 456.627 5.234 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 224740644 AMNDEIGVPVZXME-XMMPIXPASA-N 458.643 5.255 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3ccccc3OC)S(C)(=O)=O)ccc21 224749148 SDVGYDGTXOUIMC-UHFFFAOYSA-N 479.602 5.008 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224841361 CQTUUKJSMCDZMN-MUUNZHRXSA-N 488.603 5.212 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 225136165 DJDYZXSNJYKSKB-IRXDYDNUSA-N 467.462 5.559 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 225139700 RKVDYDUZPGLPOK-INIZCTEOSA-N 485.452 5.699 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 225160944 JYMPFIUKVBARTH-QFIPXVFZSA-N 477.048 6.196 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 225370812 VWVGVLBRFUNZLG-MHZLTWQESA-N 480.649 5.153 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1 225723490 KZALKPPEQGCBPZ-IBGZPJMESA-N 489.454 5.141 0 40 JKAB Cc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225984014 XKSOQEVUOIUNRZ-UHFFFAOYSA-N 457.647 5.494 0 40 JKAB Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225988928 ZDUCPKVXLUKHJE-RTBURBONSA-N 486.129 6.109 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)cc(C)c2nc1O)C[C@H]1CCCO1 253500392 JHQUTYYNFHTTEN-JWQCQUIFSA-N 492.668 5.571 0 40 JKAB Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)C4(c5ccccc5)CCOCC4)C3)n2)c1 257205286 AYJSIVCJPMOBQJ-JOCHJYFZSA-N 457.574 5.032 0 40 JKAB O=C(c1ccc(Cc2ccc(F)cc2)nc1)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257235188 GWVFVBIKRIWSES-QHCPKHFHSA-N 455.533 5.410 0 40 JKAB O=C(CN1CCC[C@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1nc2ccc(Cl)cc2s1 257268055 MKAFRVWFURPWIV-AWEZNQCLSA-N 486.018 5.508 0 40 JKAB COc1cccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)CC2)c1 257313942 UUTGFVPLUDNKJU-UHFFFAOYSA-N 485.024 5.053 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1NC(=O)c1ccccc1C 408555363 AOQLGKLXZIFZPS-UHFFFAOYSA-N 488.565 5.849 0 40 JKAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 408586118 AIUGMHUTTSVGPN-UHFFFAOYSA-N 473.982 5.807 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)ccc1OCc1ccc(Cl)cc1 408607252 JIGROFMFJPNLFF-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(OC(C)C)cc2)cc1)S(C)(=O)=O 408617776 JOTLBRUCKDTEOX-UHFFFAOYSA-N 452.576 5.001 0 40 JKAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1cccc2ccccc12 408627087 YBHPKLUZBAEALV-UHFFFAOYSA-N 486.593 5.307 0 40 JKAB CCn1c(S/C(=C\c2ccc(Sc3ccccc3)o2)C(=O)O)nnc1-c1ccc(Cl)cc1 408631155 CKCDESICJNLXPP-RGEXLXHISA-N 484.002 6.580 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccc(Cl)cc2)cc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408632375 FDTIGACQZQFIAD-BKUYFWCQSA-N 498.391 6.575 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3cccc4ccccc34)c(OCC)c2)C(=O)O)n[nH]1 408632470 QKBTZHWLLJFHPD-JLPGSUDCSA-N 489.597 6.106 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)cc1Cl 408650239 ZYPHDYUPXNOZOV-LBPRGKRZSA-N 456.167 5.364 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1 408664033 ITWOPSLEQQYJCI-NRFANRHFSA-N 474.557 5.317 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(Cl)c3C)n2)cc1 408696134 WORQLIBEGBBEIR-UHFFFAOYSA-N 497.780 5.920 0 40 JKAB COc1ccc(CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)O)cc3s2)cc1 408750199 LLNNOSIPBVVBQI-QZTJIDSGSA-N 456.589 5.427 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 408973741 URJDFXLEFXLYSQ-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1 409005859 GRUKVPKPWRRPPJ-UHFFFAOYSA-N 484.375 5.604 0 40 JKAB Cc1cccc(NC(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 409060709 UHPUOVVFCOXHMR-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)c1 409106666 SFJCGSGRGCIYTL-ODLFYWEKSA-N 470.312 5.093 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409113309 HPEXLJVURPJQKC-UHFFFAOYSA-N 485.238 8.198 0 40 JKAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(CSc2ccccc2)cc1 409127848 QOMIWYYDOJKNOB-UHFFFAOYSA-N 466.606 6.204 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)ccc1Br 409170382 UUUBUWVILKARIB-UHFFFAOYSA-N 496.228 5.046 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(C=O)o3)ccc2Cl)cc1 409181062 ZYFIUTXYSHPFOP-UHFFFAOYSA-N 483.904 5.165 0 40 JKAB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)c4ccccc4)C3=O)o2)ccc1Cl 409227200 UEKTXQDQMLCAKG-CIAFOILYSA-N 481.913 5.306 0 40 JKAB CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1 409336211 MIGJQGJWJNJLAT-GOSISDBHSA-N 483.790 5.151 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 409355312 CTYFXYYEKSLPBF-GOSISDBHSA-N 483.852 6.195 0 40 JKAB CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc2cc(Br)ccc2o1 409360081 OUCBXBRUWYWWFW-AWEZNQCLSA-N 485.407 5.443 0 40 JKAB COc1ccc(-c2csc3ncnc(N4CCC(NC(=O)c5ccccc5C)CC4)c23)cc1 613476198 KSVJSTCZVNSDAD-UHFFFAOYSA-N 458.587 5.074 0 40 JKAB O=C(CN1CCCCCCOc2ccccc2Oc2ncccc2C1)NCCc1ccc(F)cc1 643576686 MSOTUTGMGCJPIM-UHFFFAOYSA-N 477.580 5.127 0 40 JKAB C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1cccc2ccccc12)CC(=O)O3 1614470905 BAIGPTHTFBKKCQ-KBMIEXCESA-N 498.575 6.468 0 40 JKAB biogenic O=C(COc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1)Nc1ccccc1 664374 PEUYRIHPDIXWIG-MUUNZHRXSA-N 499.592 5.019 0 40 JKAB COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccnc1Cl 675935 PYUIDWUOKNNNOD-UHFFFAOYSA-N 451.729 5.265 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)N[C@H](C)c3ccccc3)cc2c1 884455 JZOUHHRSMCLJHX-GOSISDBHSA-N 461.656 5.790 0 40 JKAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)N[C@H](C)c1ccccc1 890998 NGTDQWAZFNWBHC-HXUWFJFHSA-N 499.636 5.246 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3cc(Cl)ccc3C)cc2c1 914435 DVKYCZNSFZHZCT-UHFFFAOYSA-N 470.978 5.091 0 40 JKAB C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccccc5C(F)(F)F)nnc4c23)C1 929543 DDNSYRCHNONABQ-LLVKDONJSA-N 477.537 5.213 0 40 JKAB O=C(c1ccccc1)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1cc2ccccc2oc1=O 987991 PJHOOTWTPOXUKR-UHFFFAOYSA-N 454.869 5.094 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327262 MZICPCBGIBCXOF-UHFFFAOYSA-N 475.976 5.987 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cc1cccs1 1331551 PMVMJJHFMBHALM-VWLOTQADSA-N 478.614 5.578 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccccc2C)c1 1336083 RCSRDXCAQCLILS-HHHXNRCGSA-N 476.642 5.831 0 40 JKAB Cc1ccc(Cn2cnc3c(NS(=O)(=O)c4cc(Cl)cc(Cl)c4)c(C)c(C)cc32)cc1 1388496 FUWVPGUNJZPQPF-UHFFFAOYSA-N 474.413 6.117 0 40 JKAB Oc1c(Cl)cc(C(c2cc(Cl)c(O)c(Cl)c2)C(Cl)(Cl)Cl)cc1Cl 1599564 XAIYFZFIAKWPHQ-UHFFFAOYSA-N 455.379 7.214 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccn(Cc2ccc(Cl)cc2)c1=O 1743523 XJKORUMTQJVDEA-UHFFFAOYSA-N 474.788 5.840 0 40 JKAB Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)COc1cccc2ccccc12 1767193 QSBZHHAPGUCIJK-UHFFFAOYSA-N 463.649 7.328 0 40 JKAB CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1S(=O)(=O)c1ccc(Br)cc1 2070713 ONGPRTCGZDLLRS-XMMPIXPASA-N 470.432 6.133 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1cc(-c2cccc(Br)c2)nc2ccccc12 2084351 HIAYVGKVWWJSCZ-UHFFFAOYSA-N 472.169 7.223 0 40 JKAB O=c1oc2c(Br)cc(Cc3ccccc3Cl)cc2cc1-c1nc2ccccc2s1 2145608 GMSPYHAGBMPAQF-UHFFFAOYSA-N 482.786 7.076 0 40 JKAB O=C(CSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCC1)Cc1ccccc1-2)c1ccccc1 2181970 YYXOFMPPEPNRCW-UHFFFAOYSA-N 484.665 6.758 0 40 JKAB C[C@H]1C[C@H](N(C(=O)c2cccc(F)c2)c2ccccc2)c2ccccc2N1C(=O)c1cccc(F)c1 2185896 SPFXXZACZWYOJP-MMTVBGGISA-N 482.530 6.792 0 40 JKAB O=C1c2ccccc2N[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1CCc1ccccc1 2190410 IQFCKNQIFUWYKB-SSEXGKCCSA-N 493.994 5.850 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4Cl)cc3N2)cc1 2304142 OGNNITLUBOTJTL-FUHWJXTLSA-N 469.294 6.411 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc(O)c3)sc2c1 2357182 POWIZFKTWWPTCJ-QFIPXVFZSA-N 454.507 5.421 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccc(Cl)cc2)c1 2358289 XXNIVJKGOXLLQT-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB O=C(COc1ccccc1)Nc1nnc(-c2ccccc2SCc2ccc(Cl)cc2)s1 2365138 QNAFDZKSXUSDME-UHFFFAOYSA-N 468.003 6.168 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc(Cl)c3)sc2c1 2441887 SSXLRXTZQHGGMD-JOCHJYFZSA-N 488.952 6.205 0 40 JKAB COc1ccc(Cn2c(N)c(C(=O)N[C@H](C)CCCC(C)C)c3nc4ccccc4nc32)cc1 2443869 NWUCSXRXJWNOAG-GOSISDBHSA-N 459.594 5.168 0 40 JKAB Clc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccccc2Cl)cc1 2452984 UXAIRGWEQOPJIV-UHFFFAOYSA-N 481.235 7.840 0 40 JKAB Cc1cc(C(=O)COc2ncnc3scc(-c4ccc(Cl)cc4)c23)c(C)n1C[C@H]1CCCO1 2643393 HNMCGGSTUABGJR-LJQANCHMSA-N 482.005 5.871 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)c1ccc(OC[C@@H]2CCCO2)cc1 2664363 KAACSAQNTJOHJD-DEOSSOPVSA-N 492.531 5.451 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1[C@H](CC)N(C)C 2664380 IPVQKTKSQWVQOB-QFIPXVFZSA-N 451.640 5.489 0 40 JKAB COc1ccccc1-c1c(C)oc2cc(OC(=O)c3c(C)oc4ccc(OC(C)=O)cc34)ccc2c1=O 2667424 CHBDGRXOUITFGL-UHFFFAOYSA-N 498.487 5.976 0 40 JKAB biogenic CCOc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2OC)n2ncnc2N3)cc1OC 2707339 NJFCJSPWDJUSOJ-RRPNLBNLSA-N 482.540 5.254 0 40 JKAB CCn1cc(-c2cc(C(F)(F)F)n(-c3nc(-c4cccs4)cc(C(F)(F)F)n3)n2)cn1 2803298 WATIECNDKQZUKK-UHFFFAOYSA-N 458.391 5.312 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccccc3n2)cc1C 3046130 JBSAVOLSRIVVGK-UHFFFAOYSA-N 489.541 6.500 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cccc4ccccc34)n(-c3ccccc3)c(=O)c2c1C 3267344 NYFOJVGALSINHC-UHFFFAOYSA-N 471.607 5.948 0 40 JKAB Cc1sc2nc(COC(=O)c3cc(-c4cccc5ccccc45)nc4ccccc34)[nH]c(=O)c2c1C 3271568 WGDCWQNACOKDLH-UHFFFAOYSA-N 491.572 6.327 0 40 JKAB Cc1ccc(C)c(-n2c(SCCN3C(=O)c4ccccc4C3=O)nnc2-c2cccc(Cl)c2)c1 3286819 SXYOQZQZVVCDRC-UHFFFAOYSA-N 489.000 5.593 0 40 JKAB Cc1c(Cl)cccc1N(C(=O)Cc1ccc(-c2ccccc2)cc1)c1nc2ccccc2s1 3328086 OYHPKWPSPMFLSZ-UHFFFAOYSA-N 469.009 7.833 0 40 JKAB CCCCN(C(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)c1nc2ccccc2s1 3345291 HDAWIGJDGSGFCW-QHCPKHFHSA-N 457.599 5.991 0 40 JKAB Cc1cccc(COc2ccccc2C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1 3355107 GLFULFHECPFNEB-UHFFFAOYSA-N 464.565 5.799 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 3368137 RDDZTRKLSBMBLM-LBPRGKRZSA-N 460.346 5.348 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1cccc(NC(C)=O)c1 3427065 LLIUZOZBOIQUNU-UHFFFAOYSA-N 497.551 5.385 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C 3530491 YOHIIGUZJOFPIL-UHFFFAOYSA-N 465.962 5.087 0 40 JKAB CCOC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1 3764862 LPOVBWPBHYTZPB-UHFFFAOYSA-N 468.549 6.600 0 40 JKAB Cc1ccc(-n2c(CNc3ccc(C)c(Cl)c3)nnc2SCC(=O)c2ccccc2)cc1 6280221 VXEHUSAFRIPABB-UHFFFAOYSA-N 463.006 6.125 0 40 JKAB C[C@@H](CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O 8382358 FZBKGLHFXHUARI-SUFYPPGVSA-N 456.711 7.688 0 40 JKAB biogenic,in-vitro CCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC[C@H](C(C)(C)C)C3 8432523 VVMFPBJGVQIJFO-SFHVURJKSA-N 454.705 7.189 0 40 JKAB COc1cccc(C(=O)NC2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)c1 8625223 UMYMJNNMFSFUHV-UHFFFAOYSA-N 459.571 5.312 0 40 JKAB aggregator O=C(NCc1nnc(SCc2ccc(F)cc2)n1-c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 8685165 YGRMWLKTCASTIX-UHFFFAOYSA-N 494.611 5.670 0 40 JKAB Oc1c(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)ccc2ccccc12 8756665 LVQXNVWYWGBYKS-SANMLTNESA-N 492.538 7.089 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3cc(C(C)C)ccc3o2)c1 8833064 RSFKJNSTDITHSW-UHFFFAOYSA-N 494.016 6.715 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)c(F)c1F 8833273 WVSBBDNNNMMUQX-UHFFFAOYSA-N 493.413 5.326 0 40 JKAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)c(Cl)c3)cs2)c1 8851141 UZUPCCLGUBONLF-UHFFFAOYSA-N 461.996 5.026 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(C)c(C)c3)cs2)cc1OC 8854518 CQZDZRDVIJVGDF-QFIPXVFZSA-N 475.639 6.861 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(C)c(C)c3)cs2)cc1OC 8854520 CQZDZRDVIJVGDF-JOCHJYFZSA-N 475.639 6.861 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1sc2ccccc2c1Cl 8899587 SEIFDQYKPGQHMG-UHFFFAOYSA-N 476.985 7.747 0 40 JKAB Cc1cc(CSc2nc3ccc(Br)cc3c(=O)n2[C@@H](C)c2ccccc2)no1 8943910 AWYCYTMBMYRSPO-AWEZNQCLSA-N 456.365 5.357 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)[C@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 8968575 WNWNFRXSYJGROD-SANMLTNESA-N 456.571 5.561 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)ccc3O)nc2c1 9064910 MQMKCUZEKLSVMU-UHFFFAOYSA-N 465.962 5.526 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc5ccccc5c4)ccc3O)nc2c1 9064923 NSALNWYAWRWELY-UHFFFAOYSA-N 467.550 6.043 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)C(C)C)cc1 9129501 JLWLCBKUSXPVRI-DQEYMECFSA-N 493.648 5.251 0 40 JKAB Cc1cccc(C)c1N1CC(=O)N(c2ccc(Br)cc2)[C@H](c2ccc(C(C)C)cc2)C1=O 9129580 GZMPKIPZLKBXQI-AREMUKBSSA-N 491.429 6.310 0 40 JKAB COc1ccc(-c2cncnc2-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O)cc1OC 9129993 XEWNAHOGJMMIKX-UHFFFAOYSA-N 483.351 6.419 0 40 JKAB biogenic C[C@H](C(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 9144502 HYBFQIXAQRMZGS-DWRVMCMFSA-N 458.602 5.072 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc1OC 9193145 RDLGOKMVUBCDBM-MHZLTWQESA-N 498.579 6.214 0 40 JKAB CCOc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)o2)cc1 9233515 XNNXSZJEZHVYSD-LSHDLFTRSA-N 483.929 5.964 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)cc1Cl 9238250 PEOZENRLLPXROZ-NHCUHLMSSA-N 461.978 5.305 0 40 JKAB COc1cc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc(OC)c1OC 9303479 GVGBYAPDKATWFC-NBGIEHNGSA-N 450.922 5.608 0 40 JKAB Cn1c(NC(=O)c2ccc(Cl)cc2)c(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc21 9327913 NDMKZWJXMQHKOI-UHFFFAOYSA-N 456.851 6.130 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1C 9356720 VKVKBVQYPQPHFH-ZRBLBEILSA-N 477.358 5.117 0 40 JKAB C[C@H](c1ccccc1)n1c(SCCCc2nc(-c3cccnc3)no2)nc2ccccc2c1=O 9384843 WDKFTSISIBVZAL-GOSISDBHSA-N 469.570 5.176 0 40 JKAB Cc1cccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccccc2Cl)c1 9427829 GHWDITLCTYTDHC-FMIVXFBMSA-N 498.751 6.123 0 40 JKAB Fc1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1OC21CCC(c2ccccc2)CC1 9461432 DVVXKPDFZRFLKO-ZUQPMPHSSA-N 491.404 7.186 0 40 JKAB COCCn1c(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 9498645 LWDSHLWSCWDMFM-ZDUSSCGKSA-N 499.851 5.521 0 40 JKAB Cc1nnc(-c2cc3ccccc3n2CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)o1 9573841 RACBTRCFYIOUTR-QFIPXVFZSA-N 485.544 5.578 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCc1csc(-c2ccccc2)n1 9587140 SBDIXCSQGADILN-LJQANCHMSA-N 461.008 5.058 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)s1 9600026 ZYYBUZZCJJLCNT-UHFFFAOYSA-N 490.610 5.587 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2C2CCCCC2)cc1 9631721 HUNZPUXTPPMISI-SFHVURJKSA-N 450.608 5.428 0 40 JKAB CC[C@@](C)(NC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Nc1ccccc1C 9659731 NNBGAHBNUFDBGX-YEJXKQKISA-N 457.785 5.646 0 40 JKAB CC(C)OCCCn1c(SCC(=O)NCCC2=CCCCC2)nc2c(sc3ccccc32)c1=O 9665077 ZUGGGUSKMBQWBC-UHFFFAOYSA-N 499.702 5.525 0 40 JKAB COc1cccc(-c2c([C@H]3c4ccccc4C(=O)N3Cc3ccc(C)o3)c3ccccc3n2C)c1 9667356 FYNDBUUZUWCLED-GDLZYMKVSA-N 462.549 6.501 0 40 JKAB COc1ccccc1-n1cnnc1SCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 9670907 APIXWGHPJWFDTO-UHFFFAOYSA-N 476.402 5.044 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9783356 RHHIJTSNPCHKHG-MRXNPFEDSA-N 479.606 5.288 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3Br)[nH]2)c(C)n1CC(F)(F)F 9789408 QAUTXZONAYEDNZ-UHFFFAOYSA-N 473.318 5.190 0 40 JKAB COc1cccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)nc3c2Cc2ccccc2O3)c1 9859627 NYXKBACAONEMTJ-UHFFFAOYSA-N 489.984 6.233 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1C 10335676 YWKDQKSPOLGCRE-UHFFFAOYSA-N 468.644 5.640 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CC[C@@H](C)Sc4ccccc43)nnc2-c2ccncc2)cc1 10731218 JHXDWPUANSPYQZ-LJQANCHMSA-N 487.654 5.647 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCC(c2c[nH]c3ccccc23)CC1 11265455 RLABJOMFLFAHGA-UHFFFAOYSA-N 465.600 5.050 0 40 JKAB O=C(Nc1cc(Cl)ccc1OC[C@@H]1CCCO1)c1cccc(OCCOc2ccccc2)c1 12137913 DMYAZWNDNPLQPQ-QHCPKHFHSA-N 467.949 5.608 0 40 JKAB COc1cccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(OC)ccc2OC)c1 12195631 FKPKIKJFYMOBSH-RCZVLFRGSA-N 450.922 5.608 0 40 JKAB COc1cc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccccc3)n2C)cc(OC)c1OC 12319303 XUVYCNKOXDLLCM-RQZHXJHFSA-N 460.555 5.188 0 40 JKAB CCOC(=O)C1(c2ccccc2)CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 12412371 URIHPBLRKBWSFQ-UHFFFAOYSA-N 458.558 5.014 0 40 JKAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)c1nc2cc(Cl)ccc2n1Cc1ccccc1 12520088 BNQWTYSOWAAFOM-OAHLLOKOSA-N 450.011 6.395 0 40 JKAB Cc1ccc(NC(=O)C(=O)N(c2cnc3ccccc3c2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 12641789 CFJJYJDDWQBTSW-AREMUKBSSA-N 494.595 5.171 0 40 JKAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1cccc(F)c1 12714777 UDZLCMJEEXENEP-DEOSSOPVSA-N 480.511 5.039 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4ccccc4Cl)cc3n2)cc1 12858756 QJOFNMHYRHQUGB-UHFFFAOYSA-N 469.372 6.087 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@@H](Sc1nnc(NCc2ccccc2)s1)c1ccccc1 12913453 HQKCCNKLIOHOAA-QHCPKHFHSA-N 456.596 6.348 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)c2ccccc2)sc2c1CC[C@H](C)C2 12915038 KWQSNBCZXYZULC-MHECFPHRSA-N 491.609 5.895 0 40 JKAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(=S)n(CN3CCC[C@@H]3c3cccs3)nc12 13070100 ACBYCTVYAZNTOQ-OAQYLSRUSA-N 473.627 5.334 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1sc2cc(Cl)ccc2c1Cl 13101403 BUDDPDPNXJTYGN-UHFFFAOYSA-N 457.313 7.408 0 40 JKAB Cc1ccc(C)c(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)NC[C@@H]2CCCO2)c1 13138034 LTANRJLHWJQFGW-FQEVSTJZSA-N 456.011 5.197 0 40 JKAB COc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)n2)cc1 13149970 UQYDNJFGWBIWGJ-NSHDSACASA-N 473.530 5.001 0 40 JKAB Cc1cccc2cc(CN(Cc3ccccc3)C3(c4nnnn4C4CCCC4)CCCCC3)c(=O)[nH]c12 13501243 GEEUATCBDQBNPC-UHFFFAOYSA-N 496.659 5.800 0 40 JKAB CCCCc1nc2cc(NC(=O)c3ccccc3)c(C)nc2n1Cc1ccc(C(F)(F)F)cc1 13512783 QNYNWTWNCVVJMW-UHFFFAOYSA-N 466.507 6.402 0 40 JKAB COCc1nn2c3c(cnc2c1-c1ccc(Br)cc1)C(=O)C[C@@H](c1ccccc1OC)C3 13638417 CHAMTXOQZVQUDL-INIZCTEOSA-N 492.373 5.227 0 40 JKAB CCOc1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 13673774 QJHUCGPZCIOHDV-UHFFFAOYSA-N 452.576 5.043 0 40 JKAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1C 13680678 TXAMZMJYJHHXNL-UHFFFAOYSA-N 496.938 5.958 0 40 JKAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 14154708 VDIYRZSRZVBQTR-FQEVSTJZSA-N 493.629 5.193 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nnc1-c1ccncc1 14257320 JRRDBILGDVJXIB-UHFFFAOYSA-N 459.619 5.076 0 40 JKAB O=c1c2c(-c3ccccc3)csc2ncn1Cc1nc(-c2cccc(C(F)(F)F)c2)no1 14261124 RLGHPYSBAOATBB-UHFFFAOYSA-N 454.433 5.242 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 14413586 NOZHQSBENXONHA-UHFFFAOYSA-N 454.567 5.311 0 40 JKAB CCOc1cc(C(=O)NC(=S)Nc2cc(C(C)(C)C)cc(Cl)c2O)cc(OCC)c1OCC 16688386 WBSVZKSKFRGSPD-UHFFFAOYSA-N 495.041 5.666 0 40 JKAB Cc1ccc(-c2nn(CC(=O)Nc3ccccc3C(F)(F)F)c(=S)n2-c2ccccc2)cc1 16769550 FLWMELFOZMCBQH-UHFFFAOYSA-N 468.504 6.036 0 40 JKAB CCC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc2n1CCc1ccccc1 16778383 VLHQVBKLTAWXRS-UHFFFAOYSA-N 498.608 5.317 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc2-c2ccc(Cl)cc2)cc1 16788916 QBRYRDYBGBWATG-UHFFFAOYSA-N 493.032 6.451 0 40 JKAB COc1cccc(N2C(=O)CS[C@H]2c2ccc([C@H]3SCC(=O)N3c3cccc(OC)c3)cc2)c1 19927415 CPYZNWCOGMYHAA-WMPKNSHKSA-N 492.622 5.261 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(OC(F)F)cc2)N2CCOCC2)c1C 19938405 ZBCQRDQBIOIDIY-HXUWFJFHSA-N 462.518 5.233 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(F)c1 20011702 VGENKSGTGWWFPI-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(Cl)cc2)Cc2cccc(Cl)c2)cc1 20012426 KZVDEXMPJARYMK-GOSISDBHSA-N 491.440 5.370 0 40 JKAB CCN(C(=O)CSc1nnc(COc2cc(C)ccc2C)o1)c1nc2ccccc2s1 20070771 NXPAMPKABUFTFH-UHFFFAOYSA-N 454.577 5.020 0 40 JKAB CCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@H]3C)cc2)cc1 20192633 YWNSWERHIQJTRH-QGZVFWFLSA-N 483.634 5.727 0 40 JKAB CC(C)c1ccc([C@H]2CC(=O)c3cn4nc(SCc5cccc(Cl)c5)nc4nc3C2)cc1 20671796 HACRIIMAVIFSMW-LJQANCHMSA-N 463.006 6.106 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C(C)C)cc3)cc2Cl)CC1 21124010 RSXDYASWXMIKQX-UHFFFAOYSA-N 472.029 5.176 0 40 JKAB Cc1cccc(-c2noc(CSc3nc4c(oc5ccccc54)c(=O)n3CCC(C)C)n2)c1 21658317 CTCQOQJFRZHRAW-UHFFFAOYSA-N 460.559 5.840 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1c(OCc2ccccc2)ccc2ccccc12 22110674 QREMTAWYYVLEOI-UHFFFAOYSA-N 468.582 6.092 0 40 JKAB Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)ccc1NS(C)(=O)=O 22509639 KGJBDCDIMSLDGS-UHFFFAOYSA-N 464.587 5.147 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 22526999 ZNTLOSIGJADBSP-UHFFFAOYSA-N 488.959 5.264 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2s1 22710156 HMZDZZFDMMBLGQ-UHFFFAOYSA-N 474.369 6.854 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2s1 22710162 STFUVNUEAXWOTD-UHFFFAOYSA-N 474.369 6.854 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccccc3N3CCN(C(=O)C(C)C)CC3)o2)cc1Cl 22750163 XMAQVNYGZZUXFN-ACCUITESSA-N 492.019 5.865 0 40 JKAB Cc1cc(-c2nnc(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)o2)c(C)o1 22787315 GBLJTAAJIDIOTP-UHFFFAOYSA-N 464.516 5.132 0 40 JKAB Clc1ccc(CNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1 25392293 HMMXFOSVVQVJKS-UHFFFAOYSA-N 450.995 5.456 0 40 JKAB COc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCc2ccccc2-3)c(OC)c1 26441681 XICWPXLDFCEIMU-UHFFFAOYSA-N 462.367 5.299 0 40 JKAB CCc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 28527781 CRHVCGZVKRIJJL-UHFFFAOYSA-N 458.393 6.112 0 40 JKAB COc1ccccc1NC(=O)/C(C#N)=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1 28605521 DGDAQXKPOLDXES-XDHOZWIPSA-N 493.357 5.591 0 40 JKAB O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)Nc1ccc(Br)c(Cl)c1 32124625 YEZKTINOVYNZBM-UHFFFAOYSA-N 487.737 5.150 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](C)SCc1csc(-c2cccc(Br)c2)n1 32779070 SQIFDTOXXFBDFU-OAHLLOKOSA-N 461.450 6.450 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cc(C)cc(C)c4)sc3c2)cc1 33000819 KAGUZCHUVARYGN-UHFFFAOYSA-N 491.638 6.295 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(NC(=O)c4ccccc4C)c3)o2)cc1C 33562838 NWZIULKXAYGFAE-UHFFFAOYSA-N 483.593 6.251 0 40 JKAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2cccc(OCc3ccc(C)cc3)c2)SC1=S 35039332 YPMGNLZQYOWCEB-LQOIVRHRSA-N 455.601 5.419 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc(I)cc1 35264149 MOLSNMCVFFIACC-UHFFFAOYSA-N 476.701 5.449 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1cccc(Cl)c1C 35288653 JXKUREHPBAXUIB-UHFFFAOYSA-N 499.065 5.726 0 40 JKAB COc1ccc(N(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1 35288783 HNBFMXOTNGKBNK-HHHXNRCGSA-N 499.636 6.142 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2c(C)noc2-c2ccc(C)cc2)cc1 35672301 XVXDFXZTTIRGAM-UHFFFAOYSA-N 450.494 6.496 0 40 JKAB Brc1ccc(/C=C2/CCCC3=C2N=C2N=CNN2[C@H]3c2ccc(Br)cc2)cc1 38161440 IDIPILJMXMOMNM-JQFUVSSDSA-N 498.222 5.992 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 38756973 SWHGTHCKLCRNJY-XMMPIXPASA-N 478.545 5.576 0 40 JKAB O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1sc2cc(Cl)ccc2c1Cl 57333661 UXEQAZRBTMKTSD-UHFFFAOYSA-N 454.338 6.341 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)o2)c1 59179701 KXHDFEWKXNZDPL-UHFFFAOYSA-N 465.497 5.830 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2C)c(C)c1 67217177 FSSOGIWRWHAVBZ-UHFFFAOYSA-N 463.628 5.720 0 40 JKAB Fc1cccc(-c2nc(CN(CCn3cccn3)Cc3coc(-c4cccc(F)c4)n3)co2)c1 70038399 XRCWVDMPJIZYLI-UHFFFAOYSA-N 461.472 5.174 0 40 JKAB Cc1ccc(NC(=O)c2cc3c(c4ccccc4n3CC3CC3)n2-c2ncccn2)cc1Cl 96037441 ZEYSDHLOPLMZRP-UHFFFAOYSA-N 455.949 5.999 0 40 JKAB O=C1C=Cc2ccccc2/C1=N/Nc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S 100487661 GVUDBVRVYOYJNT-PUNVMFJJSA-N 464.528 5.050 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nn(Cc2ccccc2)/c(=N\Cc2ccccc2)s1 101268836 ZAVSQADLTHECSD-BYCLXTJYSA-N 484.650 5.859 0 40 JKAB CC1=C(CC(=O)Nc2nc3ccccc3[nH]2)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 101467758 WDVHAZDJFJYPIZ-XFDJCJCVSA-N 471.557 5.796 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\Nc3ccc(SC(F)F)cc3)c3ccccc3C2=O)cc1 103018784 JMZOHXBTSIZBFZ-HMAPJEAMSA-N 466.509 5.646 0 40 JKAB COC(=O)c1ccc(CSC2=N/C(=C/c3ccc(C(C)C)cc3)C(=O)N2c2ccc(C)cc2)o1 104386244 QWJHHOONPJKZSG-HZHRSRAPSA-N 474.582 6.175 0 40 JKAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(OCC(=O)c4ccc(-c5ccccc5)cc4)c3)C(=O)[C@H]12 104560396 IKRDZNAZIPOOQQ-MZRLSVQCSA-N 463.533 5.317 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1OCc1ccc(Cl)cc1 106971824 TVCOIVCETUIVNR-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1 107893860 WRHZMRQSRBZSPZ-NHDPSOOVSA-N 499.928 5.455 0 40 JKAB CC(=O)O[C@@H](C)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913965 NNYJGPIGVZVGNC-RRRCMMNYSA-N 462.627 5.214 0 40 JKAB biogenic,in-vitro O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1c1cccc(Cl)c1 210198267 VVQNRSUYUGANAE-CIAFOILYSA-N 456.350 6.813 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222550285 DKCYFINKBQUIBX-HHHXNRCGSA-N 472.629 5.095 0 40 JKAB COc1ccc2c(c1)CCC[C@H]2NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 222798925 GATSXPGWGOIOKE-AREMUKBSSA-N 492.641 5.086 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 222928332 RIFZTHZDAKMDBA-QGZVFWFLSA-N 489.374 5.245 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222947631 NYUPCFQKMFKMCF-QGZVFWFLSA-N 481.489 6.116 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccc(F)c(F)c1 223050273 RIKGSFSSTCBFBI-UHFFFAOYSA-N 490.597 5.442 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 223300426 FEIQJLUVTZTCLK-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223423552 HUXIPCGUHCJJOF-MHZLTWQESA-N 479.020 5.195 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 223527846 MSKMBGZRFOMCCM-NEKDWFFYSA-N 491.075 6.054 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 223539553 UQUZSGAYASDTGD-HXUWFJFHSA-N 469.840 5.911 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223809091 XYWOISFBIXVJIC-NRFANRHFSA-N 469.840 5.913 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1Cl 224061289 RTZFHAPSHDPIGS-XZOQPEGZSA-N 471.026 5.320 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224103609 NHJMAIDYRYMUHY-XMMPIXPASA-N 468.641 5.727 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1Br 224124058 SIZVYOMLBWJMEG-NRFANRHFSA-N 489.454 5.069 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)cc1 224254355 FHOIXKBXALWIPR-JWQCQUIFSA-N 468.582 5.144 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)cc1 224286911 FCBBCNMDZXVARE-CLJLJLNGSA-N 482.609 5.453 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 224339354 ZBFVXSJLFNBOJK-OAHLLOKOSA-N 471.812 5.215 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224341266 JBPUSSSULMJBKA-IBGZPJMESA-N 479.448 5.487 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1ccc(Cl)c(C)c1 224543490 CPOVEFGAWDRMGD-UHFFFAOYSA-N 464.776 7.185 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224701460 IEHCKMZIMQAXFU-HSZRJFAPSA-N 473.057 5.596 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(C)[nH]3)cc2)cc1 224757305 WXQKRGMPQTUQIV-LOSJGSFVSA-N 456.571 5.696 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224783267 ZRGMVODZHBMQAH-NDEPHWFRSA-N 472.629 5.155 0 40 JKAB COc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1OC 224812960 XMTWXLUPTFSHQF-LJQANCHMSA-N 487.040 5.156 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)ccc1Cl 224879599 DCOUITGMDGRXKH-RPWUZVMVSA-N 495.435 6.370 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c1 224907309 VHXJYPHIUPXWCO-LOSJGSFVSA-N 458.562 5.506 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 224942621 IGYXUZUOOUQOFU-NDEPHWFRSA-N 472.604 5.457 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 224955714 DJHLTVCZLJPLFM-RUZDIDTESA-N 482.983 5.023 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)cc1Cl 224964636 YGXBLJDZSLJMCP-ZEQRLZLVSA-N 467.038 6.227 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 225059031 BBHVGMXUKOBHCU-RUZDIDTESA-N 485.068 5.900 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2-c2cccnc2)cc1C 225154018 KVSXVPBRFFPIKM-KAYWLYCHSA-N 496.640 5.410 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 225309087 NBJGIOLDLNQVDZ-CVEARBPZSA-N 485.452 5.698 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225532527 NFKOGCXXPKVBDR-GVNMIALZSA-N 496.648 5.333 0 40 JKAB O=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccccc2Cl)CCCCC1 225553984 SVHBICCERCGOMR-UHFFFAOYSA-N 455.042 6.435 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)c1 225624938 WSVIPDWVBDDFDM-DQEYMECFSA-N 461.635 5.082 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225642164 RPGQKUSBMXYZRB-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 225723810 YNXKOFZXRWUKJU-BTYIYWSLSA-N 485.839 5.748 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 225742023 BDAXHZQNMSPDDT-XMSQKQJNSA-N 479.448 5.711 0 40 JKAB C[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCc2ccccc2Cl)n1 225937694 OXNHLAWYZRQPDT-QGZVFWFLSA-N 468.026 5.788 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1cccc(Br)c1)[C@@H]2O 253499655 HBGRYFKULLZJCF-SLOZTSSVSA-N 457.452 6.127 0 40 JKAB biogenic Cc1ccc(-c2cc(C(=O)N3CCC[C@H](c4ncc(Cc5ccc(Cl)cc5)o4)C3)[nH]n2)cc1 257209334 BPZKKWTXIYKEOB-FQEVSTJZSA-N 460.965 5.637 0 40 JKAB CCOc1ccc(-c2cc(C(=O)N3CCC[C@H]3c3ncc(Cc4ccc(F)cc4)o3)[nH]n2)cc1 257241320 HXQHTEXLDIWBOS-DEOSSOPVSA-N 460.509 5.171 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)Nc1ccccc1F 408581727 UCZMJGIAHQSEPI-UHFFFAOYSA-N 499.329 5.357 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(F)cc4F)o3)C2=O)cc1 408604124 SRBYHKRPLYLZSN-RGVLZGJSSA-N 454.454 5.208 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)o1 408633691 LNRDCSUZOULDMT-ODLFYWEKSA-N 481.917 5.610 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C2CCCCC2)cc1 408636475 QUPYIDLTVXWVLN-UHFFFAOYSA-N 484.540 5.066 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)cc1C 408647508 UEESHMCJMHKELP-UHFFFAOYSA-N 488.584 6.003 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)N(c3ccccc3)c3ccccc3)cc2)cc1 408670867 JNCWUEWDQUNCHY-UHFFFAOYSA-N 498.582 8.018 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(C)c3)nc2-c2ccc(Br)cc2)cc1 408697204 GAEAKPKVKAJYFL-UHFFFAOYSA-N 477.362 5.656 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc(Cl)c1O 408812919 PVBLLWQUEBAMBO-MAKSOAMOSA-N 472.030 6.498 0 40 JKAB CCCc1sc(NC(=O)c2ccc(Cl)cc2Cl)nc1-c1ccc(OC)c(OC)c1 408835257 YCYFVKHJIOGKKS-UHFFFAOYSA-N 451.375 6.339 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O)Nc1ccc(F)cc1 408872883 KPTNAIHEXWUMGB-XKZIYDEJSA-N 496.947 5.733 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2ccccc2)cc1 408921729 WCWIAVIIJTXODX-INIZCTEOSA-N 461.008 5.569 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)c(C)c1 408987760 RASWFKFUYGWCIW-OALUTQOASA-N 493.654 5.632 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)N1CCc1ccccc1 409007972 TVPWJXZVCRPLQZ-HAHDFKILSA-N 484.404 6.851 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc(OCc2ccccc2Cl)c(Cl)c1 409098847 MIKPXTLSSLXMKJ-MFOYZWKCSA-N 464.270 7.084 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccccc2)cc1 409104714 FDXXOVQHUZKZII-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cc(Cl)ccc3C)n(-c3ccccc3)c(=O)c2c1C 409112028 BLFTXTAYXTWWIP-UHFFFAOYSA-N 498.073 6.401 0 40 JKAB O=C(O)CN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C1=O 409124846 DAIKLQUCYBMABM-KEBDBYFISA-N 488.348 5.847 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc1OCC 409173453 NLMNMUDWFPWYDR-KQWNVCNZSA-N 482.602 5.502 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 409175581 ZZDKQMMNFNNMTE-UHFFFAOYSA-N 472.566 5.724 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3Cl)C2=O)cc1Cl 409179837 NVCRAZGFOYZLON-OMCISZLKSA-N 455.750 5.630 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1OC 409182667 MWRYDLJQDAZVNI-JAIQZWGSSA-N 474.966 5.121 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1cccc(C)c1 409220445 ZSPDVLZKPVHDSX-MYYYXRDXSA-N 473.550 5.502 0 40 JKAB COCCCN1C(=O)S/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C1=O 409240910 MCOJEHNXGZYZGA-HZHRSRAPSA-N 477.538 5.190 0 40 JKAB CC(C)OC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 409344023 JOHXGYWDGPVVRY-YFVZOPNBSA-N 489.571 5.675 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1Cl 409376473 YIAFOLWEZIANPF-NXUSMQHESA-N 485.005 5.139 0 40 JKAB CCc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 409408442 CQZJIMLSXHRLPS-UHFFFAOYSA-N 464.631 5.823 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCn4cc(Cl)cn4)cc3)CC2)c(C)c1 585281254 XIXHXRGZSKQSHL-MHZLTWQESA-N 484.040 5.028 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2Cl)CO[C@H]1c1cccc(OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 585293793 AJQMTNRNDYEVTO-CIVUWBIHSA-N 484.080 6.741 0 40 JKAB CN(C)CCOc1cccc(C(=O)N2CCCCCCCCN(C(=O)C3CC3)c3ccccc3C2)c1 618018166 UNZJAPJABAMNPO-UHFFFAOYSA-N 491.676 5.367 0 40 JKAB CN1CCCCN(C(=O)c2c(Cl)cccc2Cl)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643551136 ULNHXTAJCZSLIB-IRLDBZIGSA-N 475.416 5.692 0 40 JKAB Cc1c(C(=O)Nc2ccc(OCC(=O)N3CCCC3)cc2)cccc1-c1ccc(OC(F)(F)F)cc1 643551928 RSUQVOZZBDSTMA-UHFFFAOYSA-N 498.501 5.814 0 40 JKAB O=C(c1cccnc1)N1CCCCCCCNCc2cc(-c3ccc(Cl)c(F)c3)ccc21 643574292 NYPZJSODINYWMZ-UHFFFAOYSA-N 451.973 6.242 0 40 JKAB CCCn1c(SCc2nc(-c3ccc(OCc4ccccc4)cc3)no2)nc2ccccc2c1=O 669560098 KZLNYEJAECYBCS-UHFFFAOYSA-N 484.581 5.728 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCCOc3ccccc3)cc2Cc2cccc(c2)C1 2037949555 ZPIQZEONKIKDDI-UHFFFAOYSA-N 486.656 5.861 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(Br)c3)cc2)c1 674458 AKEJRRUOTPMZHO-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)Nc2cccc(C)c2)c1 891501 YAHXAABLUOXKKF-UHFFFAOYSA-N 499.636 5.358 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)c(C)cc2[nH]c1=O 894973 DSBJJCSZVMZUBY-UHFFFAOYSA-N 499.636 5.835 0 40 JKAB COc1cccc(OC)c1C(=O)Oc1ccc2c(=O)c(Oc3cc(C)c(Cl)c(C)c3)coc2c1 950755 HKDKUXWWMIJTEB-UHFFFAOYSA-N 480.900 6.092 0 40 JKAB COc1ccccc1[C@@H]1C(C(=O)Nc2cc(C)cc(Cl)c2C)=C(C)Nc2nc3ccccc3n21 1080710 MZFXMAKZNUQIPB-RUZDIDTESA-N 472.976 6.243 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 1099142 IDDHAUNGUVAEIA-DNTJNYDQSA-N 457.866 5.704 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2cccc(OC)c2)N2CCOCC2)cc1 1236167 FTDARUOVJPQIQX-XMMPIXPASA-N 466.603 5.056 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)c(C)c1 1262301 AKRKJVDKLLJGQI-UHFFFAOYSA-N 453.995 5.233 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375203 KYUMRSLLASQUIV-XMMPIXPASA-N 476.600 5.179 0 40 JKAB Cc1cccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)SC4)c1 1784911 HKLSMKWKWSQYIP-UHFFFAOYSA-N 464.681 6.616 0 40 JKAB CCCc1nc2sc3c(S[C@@H](C)C(=O)Nc4ccccc4)ncnc3c2c2c1CCCC2 1826340 NGDNLZQQDUHDHU-HNNXBMFYSA-N 462.644 6.190 0 40 JKAB CC[C@H](C)OC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1915044 NGJDNPAIBUPEAU-LBPRGKRZSA-N 454.828 5.853 0 40 JKAB CCOC(=O)c1c(Oc2cc(C)c(Cl)c(C)c2)nnc(-c2ccccc2)c1-c1ccccc1 1971308 WMFXUOOSPRNWFS-UHFFFAOYSA-N 458.945 7.050 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)sc2c1CCC2 2083888 HWUWRBQABPBGDB-UHFFFAOYSA-N 483.014 6.596 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCc3c(C)c4cc5c(C)c(C)oc5cc4oc3=O)ccc21 2095986 MIRTVLDWXISAPG-UHFFFAOYSA-N 492.575 7.164 0 40 JKAB biogenic O=c1c2c3c(sc2nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccccc1)CCCC3 2183021 USRGOABQBVFDMP-UHFFFAOYSA-N 473.450 6.925 0 40 JKAB O=c1c(SCc2ccc(Cl)cc2Cl)c(S[C@H]2CCCCO2)cnn1-c1ccccc1 2183681 NHDUEMKXPFDOMY-FQEVSTJZSA-N 479.454 6.450 0 40 JKAB O=C(c1cc2cc(Br)ccc2oc1=O)N1CCS[C@H]1c1ccc2c3c(cccc13)CC2 2277102 JFRDRNSDRCLXGO-DEOSSOPVSA-N 492.394 5.695 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3cc(Cl)ccc3n2)cc1 2313017 VJKFAIZJLMVTIK-UHFFFAOYSA-N 466.320 6.257 0 40 JKAB O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccc(-c2cc3ccccc3oc2=O)c1 2420838 QPFQTYLHXQNLGU-UHFFFAOYSA-N 492.922 6.100 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1 2523590 QGWYPMCGXHPQIQ-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB CCOC(=O)c1cnn(-c2cccc(Cl)c2)c1NC(=O)Nc1ccc(Cl)c(Cl)c1 2631254 HWCLDBNCRKIUGZ-UHFFFAOYSA-N 453.713 5.653 0 40 JKAB COC(=O)CN1C(c2ccc(Cl)cc2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1 2689658 UHLACNRPUMDUDN-QFIPXVFZSA-N 469.766 5.759 0 40 JKAB CCOc1ccc(-c2nnc3c4cc5c(cc4n(Cc4cccc(F)c4)cc2-3)OCCO5)cc1 2693391 KVQMFCQMARDHHA-UHFFFAOYSA-N 455.489 5.560 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2cn(Cc3cccc(Cl)c3)c3ccc(F)cc3c2=O)cc1 2694404 UMNZWVYSFSMFLQ-UHFFFAOYSA-N 469.965 5.799 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccccc2Cl)sc(C)c1-c1ccc([C@@H](C)CC)cc1 2759078 JFTAUCNSCQOJPN-INIZCTEOSA-N 486.033 7.085 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 2788675 RNAJDKCZUJKKHF-UHFFFAOYSA-N 474.941 5.839 0 40 JKAB COc1cc(-c2cc(=O)c3cc(OCCCCOc4cccc(C)c4)ccc3o2)cc(OC)c1OC 2888818 NYQJUPIMQFVASQ-UHFFFAOYSA-N 490.552 6.032 0 40 JKAB CC[C@H](Sc1nc(Nc2ccc(F)cc2)c2ccccc2n1)C(=O)Nc1ccc2c(c1)OCO2 2948860 MKBLMSNUFSNXME-QFIPXVFZSA-N 476.533 5.751 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cnn2c1N[C@H](c1ccc(C)cc1)C[C@@H]2C(F)(F)F 3012653 YFSJQHIGPFQHPY-QFBILLFUSA-N 464.875 5.766 0 40 JKAB O=C(Nc1ccc(Nc2ccccc2)cc1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 3015500 BJXYITGZBMBFML-UHFFFAOYSA-N 480.568 5.219 0 40 JKAB C[C@H]1C[C@@H](C)CN(Cn2c(=S)oc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc32)C1 3246233 ISTLVQVHJQJHOE-GASCZTMLSA-N 466.028 5.353 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(I)cc1 3289674 XZDHMFXXMKGAAG-UHFFFAOYSA-N 465.331 5.334 0 40 JKAB Cc1sc2nc(CN3CCCC3)nc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1C 3290588 BDBMLWXWJMOTFZ-UHFFFAOYSA-N 475.458 6.734 0 40 JKAB CC(C)(C)C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 3295757 MVTINXBBVGEIEZ-UHFFFAOYSA-N 450.391 5.860 0 40 JKAB CC(=O)c1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc3c2=O)cc1 3301114 RDVKUGBJGCFOAI-UHFFFAOYSA-N 499.379 5.021 0 40 JKAB Cc1ccc2nc(NC(=O)[C@@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc(Cl)cc3)sc2c1 3307224 MALJRILNYKBDDQ-NRFANRHFSA-N 498.029 5.012 0 40 JKAB O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 3350557 XBOLIKZAOQSAAK-HXUWFJFHSA-N 476.019 5.055 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H]3Cc4ccccc4CN3C(=O)c3ccccc3)ccc21 3366353 XHLNZNROXZFNGK-GDLZYMKVSA-N 473.576 6.020 0 40 JKAB COc1ccc(CCN(C)C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1OC 3490933 AMARGWQRXIXSDA-UHFFFAOYSA-N 491.588 5.246 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)N(C(=O)Oc2ccccc2)c2ccc3oc(=O)sc3c2)cc1 3654085 RXSMPDWYUAYAMR-UHFFFAOYSA-N 483.567 5.546 0 40 JKAB CCOc1cccc(C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)c1 3655553 SJRDXVNQRNSXND-UHFFFAOYSA-N 464.315 6.077 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 4122018 WJYJRSULGCEBSP-UHFFFAOYSA-N 461.434 5.269 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 6089961 NUSVOAVMUNMDQW-UHFFFAOYSA-N 489.616 6.082 0 40 JKAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2nc3c(C)cccc3cc2C)cc1 6134603 ICBXGSZNJOFWKR-QFIPXVFZSA-N 497.686 5.536 0 40 JKAB Cc1sc(-c2sc(C)c(C)c2I)c(I)c1C 8431235 RUBGGGCPQXNFNG-UHFFFAOYSA-N 474.170 5.919 0 40 JKAB COc1cc2c(cc1NC(=O)c1ccc(COc3ccc(Br)cc3)o1)oc1ccccc12 8455198 ADNXLETTZGWVEV-UHFFFAOYSA-N 492.325 6.781 0 40 JKAB Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)cc1 8589896 QAXHHALUTCXGDI-UHFFFAOYSA-N 473.569 6.364 0 40 JKAB Cc1ccc(C)c(NC(=O)Cn2cc(S(=O)(=O)Cc3cccc(Cl)c3)c3ccccc32)c1 8590541 GSLVSZAYEXECAZ-UHFFFAOYSA-N 466.990 5.524 0 40 JKAB COc1ccc(-n2ccnc2SCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1 8719699 MPJIEKJZCPSTIQ-JOCHJYFZSA-N 467.641 5.270 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3ccc(F)cc3)cc2)cc1 8771979 FAEXPSOJVKFAKI-MFMCTBQISA-N 464.540 6.955 0 40 JKAB O=C(CSc1nc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)cs1)Nc1ccc(F)cc1 8852006 NVVYPVLLCHDPCU-UHFFFAOYSA-N 485.484 5.093 0 40 JKAB CC(=O)Oc1cc2c(cc1Cl)C(C)(C)C[C@@](C)(c1cc(Cl)c(OC(C)=O)cc1OC(C)=O)O2 8869871 HRAAHYGSVFJUIQ-DEOSSOPVSA-N 495.355 5.745 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1Cl 8899987 NOPAGYRWVMPSNH-UHFFFAOYSA-N 497.765 7.869 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(c3c(C)[nH]c4ccccc34)c3cc(Br)ccc32)cc1 8923755 LBRBYMAOHCDWDJ-VWLOTQADSA-N 461.359 5.330 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N2c3ccccc3C[C@H]2C)n1-c1ccc(F)cc1)N1CCCCC1 8965771 COKOMVUOIDZXJN-MOPGFXCFSA-N 479.625 5.023 0 40 JKAB CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(Cl)cc3)=NN12 9013025 MNMNQILLNNPKTO-NRFANRHFSA-N 474.830 5.847 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)cc3O)oc2c1 9064853 SRUASPQTSFISMD-UHFFFAOYSA-N 472.353 5.942 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccccn2)[C@H]3c2ccc(OC)cc2)cc1 9137264 ZPWNBRFRSCYRDY-DEHIZFPYSA-N 453.542 5.536 0 40 JKAB COc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)cc1 9238087 JSEUBAYZDGHWPZ-SFTDATJTSA-N 477.977 5.005 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1 9295334 VNHUMTKIXYGXMV-RPBOFIJWSA-N 485.613 5.180 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2cc(C)cc(C)c2)cc1 9295359 OXPVHEYUASMSAR-DQEYMECFSA-N 485.613 5.180 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@@H]3c2cccc(OC)c2)cc1 9344958 YZIDACLFBLQCFE-IZZNHLLZSA-N 498.608 5.886 0 40 JKAB COc1ccc(C(=O)Nc2nnc(SCc3cccc(C(F)(F)F)c3)s2)cc1OC 9366787 KCCBFIHLOBVEDA-UHFFFAOYSA-N 455.483 5.119 0 40 JKAB Cc1ccccc1C(=O)NCCn1cc(SCc2cccc(C(F)(F)F)c2)c2ccccc21 9391837 BLSQPLJXSRKFHO-UHFFFAOYSA-N 468.544 6.691 0 40 JKAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1ccc(-n2ccnc2)cc1 9466927 YSBLNCYKBGQDPE-BJMVGYQFSA-N 457.361 5.070 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N(C)C1CCCCC1 9512007 YFEMAVDZPLEZQY-GOSISDBHSA-N 468.598 5.257 0 40 JKAB CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 9518348 TUMHFOXHWAZVQP-SFHVURJKSA-N 483.524 5.075 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)oc2ccccc12)c1cc2ccccc2o1 9518373 SGGNFBZHCRBYGD-UHFFFAOYSA-N 480.398 6.582 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)c1c(C)nn(Cc2c(Cl)cccc2Cl)c1C 9544757 DIHARXSBNUVKBK-UHFFFAOYSA-N 476.360 5.049 0 40 JKAB Cc1oc2cc(OC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)ccc2c(=O)c1Oc1ccccc1 9553602 HPZDKVUVDMLHFP-XMMPIXPASA-N 499.519 5.600 0 40 JKAB CCOc1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccc(OC)c4)nc3C)nn2)cc1 9577990 IMPNYHPOXPETEB-UHFFFAOYSA-N 492.626 5.714 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl 9580312 JUQDTTXVCJYYDE-CYBMUJFWSA-N 459.358 5.953 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12 9581984 PMFYHLIKQGQDDH-NGOKVRLYSA-N 451.570 5.241 0 40 JKAB O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccccc1I 9600568 FHIULNXSHGQJAF-UHFFFAOYSA-N 472.307 5.526 0 40 JKAB COc1cc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)ccc1OCc1cccs1 9740587 JMDFTELBZFPJGA-UUOWRZLLSA-N 450.560 5.081 0 40 JKAB CCCC(=O)Nc1ccc(NC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1 9763410 DWOMQVHYPSEFIE-UHFFFAOYSA-N 452.938 5.919 0 40 JKAB COc1cc(C(=O)Nc2ccccc2SC)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 9813176 PSKYNSGYPCAKSL-UHFFFAOYSA-N 490.503 5.706 0 40 JKAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9816395 XEPMUXFQEJANMA-GOSISDBHSA-N 495.601 5.256 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OCc2ccc(C)cc2)cc1 9934416 IJYRCBFDGOBKLJ-SANMLTNESA-N 481.556 5.102 0 40 JKAB CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)Nc1cccnc1Cl 9987375 ADAFQLIAHFXMRT-UHFFFAOYSA-N 469.950 5.164 0 40 JKAB O=C1C[C@H](c2ccc(Cl)cc2)Cc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21 10075724 YNHIZVPRXMJJIP-LJQANCHMSA-N 477.955 6.397 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4ccc(Cl)c(Cl)c4)ccc3o2)cc(OC)c1OC 10120169 ZRRSKQZFTKMPAZ-UHFFFAOYSA-N 473.312 6.080 0 40 JKAB CCOc1cc(OCC)cc(C(=O)Nc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)nc3c2)c1 10120185 LOKZIFXKUFFRDT-UHFFFAOYSA-N 492.528 5.570 0 40 JKAB Cc1cccc(-c2nnc([C@H](C)Sc3nnc(-c4ccccc4Cl)n3C3CCCC3)o2)c1 10213250 STZISXOKGMSTRL-INIZCTEOSA-N 466.010 6.925 0 40 JKAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cc4cccc(C)c4nc3Cl)C2)cc1 11852680 PEUZAGMGTDQZLC-DEOSSOPVSA-N 492.000 5.745 0 40 JKAB Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)Cc2ccc(-c3ccccc3)cc2)[nH]c(=O)c1C 11855018 VHCGCGMMSPBTAL-UHFFFAOYSA-N 481.581 5.149 0 40 JKAB COc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)s2)c(OC)c1 12492150 ORXMWOLMYDSLRM-HXUWFJFHSA-N 484.540 5.159 0 40 JKAB CCc1c(C)sc2nc(C34CC5CC(CC(C5)C3)C4)nc(SCC(=O)Nc3cc(C)on3)c12 12500086 DRTWTTDTJANQKI-UHFFFAOYSA-N 482.675 6.057 0 40 JKAB COc1cccc(NCc2nnc(SCc3nnsc3Cl)n2C2CCCCC2)c1 12550548 UEBWLRTTWQBDJY-UHFFFAOYSA-N 451.021 5.201 0 40 JKAB Cc1cc(C(=O)COC(=O)Cc2ccc(Cl)c(Cl)c2)c(C)n1C[C@H]1COc2ccccc2O1 12638162 HLEJTTGARACFRU-SFHVURJKSA-N 488.367 5.220 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1cccc2ccccc12 12683989 MYNOSRGPOZBWEB-ZDUSSCGKSA-N 453.365 5.507 0 40 JKAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCC[C@@H]1Cc1ccccc1 12756512 SHEFKNCRGXRVEV-WIYYLYMNSA-N 489.666 5.507 0 40 JKAB COCCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1-c1ccccc1 12888512 FFFBKAMLZOSPTN-UHFFFAOYSA-N 466.632 5.095 0 40 JKAB C[C@H](NS(=O)(=O)c1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1)C12CC3CC(CC(C3)C1)C2 13131629 PVPNBBPGIZWPKW-FJFGQYHQSA-N 492.685 5.377 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)Nc2ccccc2)[C@H]3c2ccc(OC)cc2)cc1 13302880 GNBYKUGSHREUBX-LJDFAXCJSA-N 467.569 6.532 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2cccs2)cc1 13497390 UVMSKZZEQZYBPA-VWLOTQADSA-N 480.605 5.728 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)c1ccccn1 13502092 WEZIKBOPPMFENW-NDEPHWFRSA-N 485.628 5.355 0 40 JKAB Cc1cccc(N(C(=O)c2ccoc2C)[C@H](C(=O)NCCc2ccccc2)c2ccc(F)cc2)c1 13503530 BGUZAAJRRDEYFF-MHZLTWQESA-N 470.544 5.783 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3nc(-c4ccc(C)cc4)nc4[nH]cnc34)sc2c1 13561662 SAQSGMDDOKHIRA-UHFFFAOYSA-N 476.587 5.068 0 40 JKAB C/C(=C/C(=O)Nc1ccc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O 13579375 CKJDSFNDYHTEGU-ICFOKQHNSA-N 462.527 5.179 0 40 JKAB O=C(NCc1ccc(C(F)(F)F)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 13579504 OROKDUJBKFDVKC-UCQKPKSFSA-N 463.459 5.274 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)NC4CCCCC4)cc3c2)S(C)(=O)=O)cc1 13584111 SQWSLPMDPTZKMF-UHFFFAOYSA-N 456.633 5.238 0 40 JKAB C[C@@H](Oc1cccc2ccccc12)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13709276 MJAHADFNZPSEDH-HSZRJFAPSA-N 450.582 5.541 0 40 JKAB CCOc1cccc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)c1OCc1ccccc1Cl 13729762 ZVLBLVOHFKSENJ-AOXVDABRSA-N 454.054 7.012 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc(Cl)c3)[C@H]2C(=O)N1c1c(Cl)cccc1Cl 13749617 BPYRSUOIWUFAKD-SFHLNBCPSA-N 473.743 5.698 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(=O)c1ccccc1Cl 13896216 GGNQUYCGJMKZMT-NDENLUEZSA-N 482.319 5.956 0 40 JKAB CCCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1-c1ccco1 14060308 NUGLLQRBJIQHKL-UHFFFAOYSA-N 494.429 6.109 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)n2)cc1C 14198201 JBEPDGOAWNINMK-UHFFFAOYSA-N 480.571 5.245 0 40 JKAB CCCCc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 14269734 RNYCSGRQNDNLFD-FYWRMAATSA-N 473.425 7.122 0 40 JKAB Cc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)c(Cl)c1 14273793 AACUHCCLTNFNKK-UHFFFAOYSA-N 478.017 6.385 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)cc3)nc2c1 14275494 JTVFBLLSFFXBQR-INIZCTEOSA-N 489.597 6.152 0 40 JKAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cccc2c(Br)cccc12 14291284 LCHARPXGVOSCQN-UHFFFAOYSA-N 494.374 5.338 0 40 JKAB CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Cl)cc3)o1)N(C(=O)CC)c1ccccc1-2 15016121 JOVFLAGZBFFMTC-XMMPIXPASA-N 492.988 6.398 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)ccc2C)cc1 15980720 NCUUXMIHIKFFAL-LFYBBSHMSA-N 491.396 5.763 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21 16038731 PAYZITFDTRNZCS-KIHHCIJBSA-N 489.358 5.266 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(Cl)cc2)cc1 16309736 WMZCATCUQFMXGI-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)nc2c1 16346777 HRDRYLSZOYCKME-ZRDIBKRKSA-N 482.967 7.985 0 40 JKAB C[C@H]1CN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)C[C@@H](C)O1 16712827 HNMRMARKQQNNSH-CALCHBBNSA-N 463.379 5.464 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2ccc(OC)cc2)cc1 16789065 OLAIHMQIFAKMBV-UHFFFAOYSA-N 490.585 5.081 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1C1CC1 16843593 DELHCLNOCMWWGS-UHFFFAOYSA-N 450.467 5.154 0 40 JKAB COc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)ccc1OCc1c(Cl)cccc1Cl 17086222 DNRRUFIQHORNQA-RGVLZGJSSA-N 472.299 6.065 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)ccc2Cl)c1C 19933097 PSWRDODJAQOULL-MRXNPFEDSA-N 460.958 5.388 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(-c3ccc(CO)o3)ccc2Cl)cc1Br 20142370 KRJXYKOEDVNKOE-UHFFFAOYSA-N 450.716 5.506 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3)nc2c1 20353324 UUSTXPIIRCAGRT-GOSISDBHSA-N 479.605 7.288 0 40 JKAB O=S(=O)(Nc1ccccc1)c1ccc(NC(=S)Nc2ccccc2C(F)(F)F)cc1 20523408 KDTFMYNQHGBVBC-UHFFFAOYSA-N 451.495 5.315 0 40 JKAB CCOc1ccccc1NC(=O)N1CCC2(CC1)N=C(SCC)C(c1ccc(OC)cc1)=N2 20578346 IYDXCDISUXRFLW-UHFFFAOYSA-N 466.607 5.072 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H](CC)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431257 QMVIFUHSNBRNGH-AREMUKBSSA-N 480.630 5.165 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1 22565622 DWQZZSMVZFKDJT-HXUWFJFHSA-N 458.602 6.767 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4cc(C)cc(C)c4)ccc3O)nc2c1 22709650 RMLLXTTWZBYZIU-KRWDZBQOSA-N 473.598 6.458 0 40 JKAB COc1cccc(-c2nnc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)n2-c2ccccc2)c1 23635178 JAMUSNBINJZARD-MRXNPFEDSA-N 455.543 5.033 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)Oc3ccccc3)cc2)c2ccc(C)cc2C)cc1 24522637 QKURYZLAFBOXRV-UHFFFAOYSA-N 485.605 6.227 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCC[C@H]2c2cccs2)cc1 24831930 GETDZGVTIWJSDN-DQEYMECFSA-N 487.625 5.578 0 40 JKAB Fc1ccccc1CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1C(F)(F)F 25391034 CHRVFAGNWFEGDY-UHFFFAOYSA-N 463.887 7.038 0 40 JKAB Cc1nn2c(Nc3ccc(Br)cc3)cc(-c3ccccc3)nc2c1-c1ccccc1 27584976 MCYSZEBJHWJGEX-UHFFFAOYSA-N 455.359 6.878 0 40 JKAB CC(C)Oc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 27662920 JPUDUOHPJAQREE-OAQYLSRUSA-N 488.005 5.217 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1cccc(Cl)c1 28208724 CGHTWJRVBFMHDO-UHFFFAOYSA-N 454.979 5.053 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)o2)cc1 32109622 HPZSZPBDXZCFFV-LPYMAVHISA-N 460.511 5.133 0 40 JKAB COc1cccc(NC(=O)Cn2c([C@H](C)NC(=O)c3ccc(Cl)cc3Cl)nc3ccccc32)c1 32957746 NOOOCYKYXMVMMR-HNNXBMFYSA-N 497.382 5.481 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3cc(C)ccc3C)c2c1 32985779 SGBYLFGIGGYHRA-UHFFFAOYSA-N 454.526 5.713 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3n2)cc1 33546251 YCDHCZOGCURPJI-UHFFFAOYSA-N 464.569 6.892 0 40 JKAB O=C1N=C(Nc2ccccc2C(=O)O)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 35042761 FCMMWPCOIRAGMK-FYJGNVAPSA-N 464.930 5.700 0 40 JKAB COc1ccc([C@H](NCC[C@H](c2ccc(F)cc2)[C@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 35939826 RKZLOOJIGRCSPB-RWUBSVTLSA-N 479.592 6.320 0 40 JKAB Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c(C)c1 36021630 XMQDOFVESAEPKV-GREBRCKQSA-N 482.093 6.843 0 40 JKAB COc1ccc2nc(SCC(=O)N3N=C4/C(=C\c5ccco5)CCC[C@H]4[C@H]3c3ccco3)[nH]c2c1 50632201 JGOCKSXENTXRSV-ADKBVKQTSA-N 488.569 5.673 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 57640981 YYQJATKJJQZHJT-XMMPIXPASA-N 492.649 5.243 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)cc1Cl 59843189 DAGBNDONUMNTMI-UHFFFAOYSA-N 468.145 5.134 0 40 JKAB COC(=O)COc1cc(-c2ccc(Cl)cc2)nc2ccc(NC(=O)c3ccccc3C)cc12 65034042 VCTYQFSKQNDWCJ-UHFFFAOYSA-N 460.917 5.668 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)NCc1ccc(F)cc1Cl 67207598 SVRSYZHXILHMHN-UHFFFAOYSA-N 489.732 5.077 0 40 JKAB Cc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)cc1Cl 67292543 TXIOBWMLRRBDQW-LYYOGKFUSA-N 475.770 5.298 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2nc(-c3ccccc3)c(C)s2)c2ccccc2)cc1 96580065 ICMNLAXJRFIEHC-HSZRJFAPSA-N 491.638 5.475 0 40 JKAB CCOc1ccc(CC(=O)NC[C@H]2CC[C@H](c3ncc(Cl)cc3-c3ccncc3)CC2)cc1 100492863 CTMQTQLPDAZILP-GRGXKFILSA-N 464.009 5.828 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc3ccccc23)C(=O)N1c1cccc(C(F)(F)F)c1 102707840 AFWXVGVLMNSEKH-CCDWMCETSA-N 488.465 5.910 0 40 JKAB CCCC[C@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)[C@@H]2ON1c1ccccc1 102729711 VEZFHJVGNZZXTO-ZZQRAECTSA-N 450.579 5.370 0 40 JKAB Cn1c(=O)c(C(=O)C[C@@H](Nc2ccc3ccccc3c2)c2ccc3c(c2)OCO3)c(O)c2ccccc21 104827548 INKVDDSCLPPHAG-HSZRJFAPSA-N 492.531 5.552 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@H]1c1ccc(OCc2ccc(F)cc2)cc1 105093785 JMUYIMDYHOMASS-QHCPKHFHSA-N 482.964 5.161 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2cccc3ccccc23)C1=O)Nc1ccccc1 106710812 IYAAHKWYGQUYSX-ONUIUJJFSA-N 494.572 6.094 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Br)c1OCc1ccc(F)cc1 107027128 FJCHAGKPMHBDEE-UHFFFAOYSA-N 499.207 7.485 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC 108019073 TWKNYPPTCFESLE-LPXFMOJISA-N 492.956 5.340 0 40 JKAB CC(=O)OC[C@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 118918055 SYAZYBRDBNTORM-NCTNFPHXSA-N 498.704 6.759 0 40 JKAB CC(C)Oc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 214169984 ACWNOZHGDODHGU-VCHYOVAHSA-N 466.784 6.126 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O)Nc1ccccc1 214672870 YAFZRRAUXQXZBE-HYARGMPZSA-N 478.957 5.594 0 40 JKAB O=C1S/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)N1Cc1ccccc1Br 215048174 GFVZFEQYKXDZPA-KGENOOAVSA-N 466.356 6.478 0 40 JKAB O=C1S/C(=C/c2ccccc2OCCOc2ccccc2)C(=O)N1Cc1ccc(F)cc1Cl 215117484 LCQDYNQIMQWYET-OEAKJJBVSA-N 483.948 6.173 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC(C)C)cc1OCC 222449313 LMICPEGZFKPIFF-DEOSSOPVSA-N 468.638 5.057 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 222776534 FTSALGNNBMZULT-MUUNZHRXSA-N 490.619 5.397 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 223089809 QYXNHXDIXZKSIF-GOSISDBHSA-N 481.489 5.869 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223118061 OPHOPNXWBOJXDZ-ZEQRLZLVSA-N 461.587 5.653 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 223310473 QZWLNSLKEGZCIP-QHCPKHFHSA-N 475.098 6.243 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 223365968 RYMVPVIJMGLDQO-YWEHKCAJSA-N 472.629 5.237 0 40 JKAB O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223500590 POMVKZHDLHYNKF-AHKZPQOWSA-N 494.994 5.087 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223899261 OTZVGJJGLAVURE-MRXNPFEDSA-N 497.463 5.842 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223963433 OHAVEYINMXLJDS-PKTZIBPZSA-N 488.642 5.081 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1ccc(N2CCCCCC2)nc1 224004134 LIDWUDDHAWMUMJ-UHFFFAOYSA-N 457.087 6.304 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1Cl 224047866 GZGXHKGIXWQCLQ-JWQCQUIFSA-N 497.064 5.854 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1 224099848 LCCMRYHFBXGXLI-LJAQVGFWSA-N 486.656 5.664 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H]3CC(C)(C)Oc4ccccc43)cc2)S(C)(=O)=O)c1 224133131 RPQKMPCFSROKLF-XMMPIXPASA-N 492.641 5.302 0 40 JKAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccccc1C(C)C 224226757 NHHRBRZDAGINSH-UHFFFAOYSA-N 458.385 6.634 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 224229309 RJGCESNILCAUIK-SANMLTNESA-N 458.602 5.393 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)cc1C 224259661 SIXZRVRCOCTGJR-GOTSBHOMSA-N 459.644 5.740 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)cc1 224315848 CGRBOLJKFXGHBC-KAYWLYCHSA-N 469.610 6.534 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 224375709 UYLQBPYUVOJIQR-UIOOFZCWSA-N 456.590 6.312 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224446870 FZZSJSONXLMRPV-HHHXNRCGSA-N 474.620 5.540 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1Cl 224458357 FGSQEKQMWFNJGJ-XZOQPEGZSA-N 483.399 6.495 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224602384 WLNCDCXLQRSENY-HSZRJFAPSA-N 477.432 5.411 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)cc2)cc1COc1cccc2ccccc12 224629114 MGQBSQLRPOJHOZ-UHFFFAOYSA-N 455.554 5.799 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224659868 FNXSRZTXVWLELZ-FQEVSTJZSA-N 469.069 6.046 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 224739611 ZBDIZDGQTFRLOV-HXUWFJFHSA-N 469.384 5.091 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1ccco1 224863279 CRVBMPLYWLORDM-DNQXCXABSA-N 479.005 5.677 0 40 JKAB Cc1ccc(CSCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224979628 VWJUWCNPLKKMQH-QFIPXVFZSA-N 452.664 5.137 0 40 JKAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl)c1ccc(OC)c(C)c1 225005898 HZCXUIBMWOAXHK-QHCPKHFHSA-N 487.021 5.647 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 225036293 MORIHYPBEJYLJX-AREMUKBSSA-N 466.691 5.793 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225125215 PIMAKTQWFUGGDB-NDEPHWFRSA-N 488.603 5.076 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)ccc1C 225307783 DYCUBYHNMRYHIJ-NDEPHWFRSA-N 486.656 5.547 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 225309803 GVDDGWWYONYGRM-LSDHHAIUSA-N 471.812 5.358 0 40 JKAB C[C@@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)C1 225579931 XIHDISQVFDCQFF-NHCUHLMSSA-N 471.041 5.384 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 225657951 CHAIBEUQKYUVIP-OAHLLOKOSA-N 471.812 5.215 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 225697862 OQDBUCQBDZZEBI-VGOFRKELSA-N 481.489 6.198 0 40 JKAB CCc1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225795588 OMYIEAARUXWURN-MRXNPFEDSA-N 487.046 5.367 0 40 JKAB O=C(NCc1cccc2ccccc12)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225862935 BZJVHSPFBBETPS-UHFFFAOYSA-N 491.012 5.565 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCCCC4)cc(N4CCCC4)n3)CCCC2)cc1 225976534 VSHMDLIIBHXRRT-UHFFFAOYSA-N 496.700 5.395 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1 225984624 LDYNEAHAOPYKDL-UHFFFAOYSA-N 478.065 5.839 0 40 JKAB CCc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)cc1 226400002 XXAASYXVLIWCKO-PBSDQKDISA-N 495.406 5.213 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1 253500497 RSYHNGGXDMIRBQ-ISKFKSNPSA-N 480.657 5.211 0 40 JKAB C[C@]1(Cc2ccccc2)Cc2cc(CCC(=O)N(CCC(=O)O)Cc3cccc(Cl)c3)ccc2O1 257259298 KXSHPQCILPGWQZ-LJAQVGFWSA-N 492.015 5.712 0 40 JKAB COc1cccc(-c2nccc([C@H]3CCCN3C(=O)c3ccnc(Oc4cccc(F)c4)c3)n2)c1 257337051 YRDPOPJIZREAIV-XMMPIXPASA-N 470.504 5.456 0 40 JKAB O=C(CN(C1CCCCC1)C1CCCCC1)Nc1cc(Br)ccc1Br 408583716 WYZNHOOZYGHNRL-UHFFFAOYSA-N 472.265 6.118 0 40 JKAB O=C(O)/C(=C/c1ccc(Sc2ccc(Cl)cc2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 408633583 KQTUHESPSFQNRQ-BOPFTXTBSA-N 491.377 7.005 0 40 JKAB O=C(Cn1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)c2ccccc21)Nc1ccccc1 408634558 RPHYPRPUXINZRV-UCQKPKSFSA-N 468.538 5.374 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Br)cc3)n2)c1C 408700114 YWVLMWMTTCYRFS-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB O=C1OC(c2sc3cc(Br)ccc3c2Cl)=N/C1=C/c1ccc(Br)o1 408840085 XMFGPPGCHXGSJO-UXBLZVDNSA-N 487.556 6.017 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 408971049 GJPMEVXNYBCUQC-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2\Sc3ccccc3NC2=O)cc1 409102973 UZCMIPVJEGNLFJ-XKZIYDEJSA-N 452.373 6.422 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1cccc(F)c1 409149698 NVKTVJXLRFYWGJ-HSZRJFAPSA-N 467.518 5.233 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 409169783 ZZIFRSLZVJFFQT-HHHXNRCGSA-N 473.403 7.668 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccccc3Nc3ccccc3)cc2)cc1 409182408 LSKRJEDASJFDLX-UHFFFAOYSA-N 465.505 5.998 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 409313860 PRTBPHNLZDUGHW-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OC(F)F 409354669 AFISLZRGJFKFKA-NDENLUEZSA-N 490.528 5.485 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O 409355894 FOPGDSDBWYJBOG-LZYBPNLTSA-N 455.750 5.630 0 40 JKAB Cc1ccc(-c2n[nH]c(O)c2C(c2ccc(F)cc2)c2c(-c3ccc(C)cc3)n[nH]c2O)cc1 409368743 KNAWIOUFSCXYEI-UHFFFAOYSA-N 454.505 5.814 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1OC(F)F 409374712 XIFPUEBWBAJHCF-ODLFYWEKSA-N 490.528 5.287 0 40 JKAB CN(C)c1nc2ccccc2cc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccccc4)coc3c21 524729109 CYMMCVIVUZFLFB-GOSISDBHSA-N 478.504 5.221 0 40 JKAB biogenic CC(C)(C)OC(=O)N1CCC[C@H](c2cncc(-c3ccc(-c4noc(C(F)(F)F)n4)cc3)n2)C1 585266288 GMSUXYRQENFLRB-INIZCTEOSA-N 475.471 5.327 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC(c4cccc(Cc5ccc(F)cc5)n4)CC3)CCOCC2)cc1 2037845384 BHZWYBNALBGJGH-UHFFFAOYSA-N 472.604 5.574 0 40 JKAB CCOC(=O)COc1c(OC)cc(Cl)cc1[C@H]1Nc2ccccc2C(=O)N1c1ccc(F)cc1 679678 LEZVUAJMLYVWAA-DEOSSOPVSA-N 484.911 5.201 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2s1)NC[C@H]1CCCO1 707425 KXHAZUOSQYKNCN-CQSZACIVSA-N 496.441 5.243 0 40 JKAB Cc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)cc1C 726437 NSOXONDNBDVOTH-UHFFFAOYSA-N 489.295 6.047 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc(C(=O)Nc2ccccc2C)c1C 778370 OPPIJYURTNQKNI-UHFFFAOYSA-N 477.369 5.963 0 40 JKAB Cc1ccc(C(=O)CSc2nc(C)cc(SCC(=O)N3CCCc4ccccc43)n2)cc1 877820 AECCRPLQILOAQM-UHFFFAOYSA-N 463.628 5.140 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccc(C)cc2)cc1 886628 JVOIAIOEOUNHJD-UHFFFAOYSA-N 471.630 5.844 0 40 JKAB COc1ccc(-c2csc(N(C)C(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)n2)cc1 929070 JKTZDPTYRJIECF-UHFFFAOYSA-N 460.584 5.804 0 40 JKAB COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)Nc2ccccc2Cl)cc1 1221486 ZRIBCPLWRCTDCT-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1353323 VLXCNDSMTUSYPT-JOCHJYFZSA-N 452.986 5.008 0 40 JKAB O=C(CCc1ccccc1)N(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 1358888 XZHCXDYTYBVSHZ-UHFFFAOYSA-N 457.599 5.025 0 40 JKAB Cc1ccc(-n2ccc(=O)c(-c3ccnc(SCc4ccc(Cl)cc4Cl)n3)n2)cc1 1398853 BMIFVURJWVUCRH-UHFFFAOYSA-N 455.370 5.597 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Br)cc4)ccc3o2)cc1 1413864 LPOMLTBCXPMLCI-UHFFFAOYSA-N 482.359 5.393 0 40 JKAB CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc(OCc2ccc(Cl)cc2)cc1 1775444 QHZUDNDSCJBYAM-UHFFFAOYSA-N 490.943 6.174 0 40 JKAB CC(C)CCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1806080 GWVCKWGKERREHO-LJQANCHMSA-N 482.675 5.390 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C)c1-c1ccc(Cl)cc1 1927622 NPACJJCYPKVMBR-UHFFFAOYSA-N 489.977 5.832 0 40 JKAB Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccc(OC4CCCC4)cc2)Nc2ccccc2-3)cc1 2103873 NKFZWYVTPUDQGN-MHZLTWQESA-N 496.636 6.964 0 40 JKAB O=c1oc(-c2ccccc2)c(-c2ccccc2)c2cc(-c3ccccc3)c(-c3ccccc3)cc12 2192856 HKCSZJGQLUTWNF-UHFFFAOYSA-N 450.537 8.461 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2cccc(Cl)c2)cc1 2205400 VVFFZCBRNVXJDC-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(C)c2)cc1 2232401 HGJQKNLQDCVGPY-UHFFFAOYSA-N 488.613 5.593 0 40 JKAB COc1ccc(-c2c(C)nc(N)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2O)cc1OC 2331958 YDIBQMPIEHHWQI-UHFFFAOYSA-N 477.948 5.656 0 40 JKAB biogenic COc1ccc(-c2nc3c(c(S[C@@H](C)C(=O)Nc4ccc(C)c(Cl)c4)n2)COC(C)(C)C3)cc1 2382338 SGYBTIHWRUHPCJ-INIZCTEOSA-N 498.048 6.085 0 40 JKAB COc1cc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccccc1Cl 2427635 MZICVIUWRDVDHB-YWVPNTCNSA-N 489.015 5.955 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)c(Cl)cc3OC)n2-c2ccccc2)cc1 2442414 BDCYEXKCMLMDHC-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB Clc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3-c3ccccc3)o2)cc1 2644184 BRGGOAOIMZZNAU-UHFFFAOYSA-N 451.964 5.992 0 40 JKAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 3144008 USHSYGMYTHHDDX-OAQYLSRUSA-N 453.491 5.040 0 40 JKAB O=C(N[C@@H](Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccc(Br)cc1 3147785 SCPPNIFGLQBMCT-CQSZACIVSA-N 456.982 5.641 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1nc(Nc2ccc(OC(F)(F)F)cc2)sc1Cl 3192240 KRMQKLMPJHPSGL-UHFFFAOYSA-N 469.293 5.925 0 40 JKAB O=S(=O)(c1ccccc1)N(Cc1ccccc1)C[C@H](O)COC(c1ccccc1)c1ccccc1 3230961 DEJGVBMWJMHJRU-MHZLTWQESA-N 487.621 5.045 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3c(C)cc(C)cc3C)c3ccccc3n2)cc1 3237028 GONMKIWVOUVNIT-UHFFFAOYSA-N 454.526 5.631 0 40 JKAB Cc1ccc(-c2csc3ncnc(Sc4ncnc5sc6c(c45)CCCC6)c23)cc1C 3243109 AAHROJFZKSGSJX-UHFFFAOYSA-N 460.653 7.010 0 40 JKAB CCc1cccc(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)c1 3244900 XOJLDBVPDBBLNT-UHFFFAOYSA-N 453.951 5.407 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)N[C@H](C)c3ccccc3)cc12 3246206 ZTEWIQAXSGWPKB-CQSZACIVSA-N 453.951 5.083 0 40 JKAB O=C(Nc1nc2c(ccc3ccccc32)s1)C(=O)Nc1nc2c(ccc3ccccc32)s1 3258459 HTGQJTPEWITNSB-UHFFFAOYSA-N 454.536 5.790 0 40 JKAB CC(C)Nc1sc(C(=O)c2cccc(Br)c2)c(N)c1C(=O)NC1CCCCC1 3270974 RIWWEQMYXBNXGJ-UHFFFAOYSA-N 464.429 5.207 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cc(C)nn3-c3nc(C)cc(C)n3)c3ccccc3n2)cc1OC 3293429 VYHUZAWCWIJLDE-UHFFFAOYSA-N 494.555 5.072 0 40 JKAB CC[C@H](C)CCCCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc2c1=O 3313840 BCGQKZJMGKBLFE-HNNXBMFYSA-N 493.460 6.046 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c2ccccc21 3338352 FRVKNKGQJUWILB-VWLOTQADSA-N 472.541 5.102 0 40 JKAB Cc1cc2oc(=O)cc(COC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)c2cc1Cl 3450488 BGOCHVQUSZCDHE-UHFFFAOYSA-N 462.807 6.391 0 40 JKAB CCN(CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 6193271 UGIRWBLERXTYGA-UHFFFAOYSA-N 471.070 5.339 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2cccc(Cl)c2)cc1 6245418 UCWKJAHYHRBAOP-UHFFFAOYSA-N 498.439 6.225 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1-c1ccc(C)cc1 6280072 IVFLJPHZQOIBEE-UHFFFAOYSA-N 472.570 5.185 0 40 JKAB COC(=O)c1c(C(C)(C)C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccccc12 8439209 GSXKCYYFCOQMJK-UHFFFAOYSA-N 479.598 6.396 0 40 JKAB Cc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(F)cc3)sc2n1 8450715 CIECVGJTVMISLM-HXUWFJFHSA-N 462.525 5.765 0 40 JKAB CCc1ccc(-c2c(C)sc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2C(=O)OC)cc1 8454515 VTCANVQYRBMEGF-UHFFFAOYSA-N 451.632 6.618 0 40 JKAB O=C(O)[C@H]1CCCC[C@H]1NCCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@H]1C(=O)O 8660394 KKFVLVJTNDFPHI-JLLPCOHGSA-N 480.690 5.128 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(COc2ccccc2)cc1 8748522 PTOWNLRAGRXEMT-UHFFFAOYSA-N 467.363 5.047 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21 8755017 JOBDPVXKFCIWJZ-SFHVURJKSA-N 461.949 5.298 0 40 JKAB Cc1cc(OCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)ccc1Cl 8756183 OVWOJFLJBWQZKE-SFHVURJKSA-N 463.940 5.737 0 40 JKAB CC(C)(C)c1oc(C(=O)Nc2ccccc2C(=O)Cc2ccccc2)cc1COCC(F)(F)F 8815721 LIFHFDNMARYVDB-UHFFFAOYSA-N 473.491 6.334 0 40 JKAB Cc1cccc(OCCn2c([C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)nc3ccccc32)c1 8828270 BTHVSHIGZXGXPL-IBGZPJMESA-N 479.502 5.963 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)cc2Cl)CC1 8831745 HOCPGDAEDQAJTA-UHFFFAOYSA-N 456.826 6.010 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1Cl 8832262 AGHPYXBYCPNYDT-UHFFFAOYSA-N 461.987 7.241 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(NC(=O)C(C)C)cc1 8832331 ITNSMFPETNUVFW-UHFFFAOYSA-N 470.161 5.067 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)cc3O)nc2c1 8833345 KSXDCJROENWOCC-UHFFFAOYSA-N 486.380 6.196 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1c1ccc(Cl)cc1 8872117 FDGXKDUVILDDEG-ZDLGFXPLSA-N 450.730 7.148 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)n2)cc1OC 8899827 CEEUBPYSPBVTHO-UHFFFAOYSA-N 475.353 6.646 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](c5ccccc5)CC[C@H]4C3=O)cc2)cc1 8923852 KABJEZDXXNEIOY-CQKJCSQGSA-N 495.575 5.497 0 40 JKAB Cn1c(NC(=O)c2ccccc2Cl)c(-c2ccc(Cl)c(Cl)c2)c(=O)c2ccccc21 9187832 YSISBJYBJIDRJT-UHFFFAOYSA-N 457.744 6.418 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4nn(-c5cccc(Cl)c5)ccc4=O)cc3)sc2c1 9206204 MJHZWDSZDINJBS-UHFFFAOYSA-N 472.957 5.723 0 40 JKAB O=C(NCC(=O)N1CCC(c2nc3ccccc3s2)CC1)c1ccc(Oc2ccccc2)cc1 9244642 WMKSCFKKZZZHIW-UHFFFAOYSA-N 471.582 5.225 0 40 JKAB COc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccccc3Oc3ccccc3)nc2c1 9273467 JSBIIYQQQHHTRY-UHFFFAOYSA-N 467.550 6.339 0 40 JKAB O=C(c1ccccc1Oc1ccccc1)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1 9274361 PMRJSEBVULXLCI-UHFFFAOYSA-N 473.504 6.609 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@@H]1c1ccc(C)cc1 9345046 WGWACVZMEGCAEC-IZZNHLLZSA-N 466.610 6.485 0 40 JKAB COc1ccc(CCN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccccc3)[nH]c3ccccc23)cc1OC 9355412 SAYXIRMVSRBTER-WJOKGBTCSA-N 488.587 6.640 0 40 JKAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2S[C@H](C)c2ccccc2)cc1 9382885 VWFBWXCXEMOAAN-QGZVFWFLSA-N 474.611 5.554 0 40 JKAB C[C@@H](Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1)c1ccccc1 9382913 MFHXRNZECMOZOD-MRXNPFEDSA-N 479.030 6.199 0 40 JKAB CCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3c(F)cccc3F)c3ccccc23)cc1 9394514 BWGBTUCRSXTHKS-UHFFFAOYSA-N 493.579 5.643 0 40 JKAB COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)COc2ccc3ccccc3c2)c1 9409496 GOKPYWXTNKSFGL-IGBKUBFESA-N 475.585 5.131 0 40 JKAB Cc1sc2nc(CSCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[nH]c(=O)c2c1C 9493415 DYDSLNOHKHGBSD-UHFFFAOYSA-N 461.918 5.146 0 40 JKAB CCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccco2)cc1 9541969 XANBKIPQZXWIMB-NDEPHWFRSA-N 498.590 7.131 0 40 JKAB O=C1Cc2cc(C(=O)CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccccc3)ccc2N1 9546623 KRTXMZLGAPGTQZ-UHFFFAOYSA-N 474.973 5.116 0 40 JKAB Cc1ccc(-c2nnc(CCC(=O)Nc3cc(S(=O)(=O)Nc4cccc(C)c4)ccc3C)o2)cc1 9609792 IRQPBAOYZZMOHA-UHFFFAOYSA-N 490.585 5.034 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1cccc(Cl)c1Cl 9633048 SGWHTZMDPNTPNG-UHFFFAOYSA-N 461.399 6.033 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3sc4ccccc4c3Cl)c2C(=O)OC)C1 9639149 GXANZFYOEWAQGX-UHFFFAOYSA-N 478.979 5.170 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cn(Cc2ccccc2)cc2c(=O)n(-c3ccccc3)nc1-2 9661657 QFNYRKQQOWSWGI-UHFFFAOYSA-N 499.368 5.202 0 40 JKAB C[C@H](NC(=O)CSc1nnc(NCc2ccco2)s1)c1ccc(-c2ccccc2)cc1 9789337 JXMJIYIYMDACEL-INIZCTEOSA-N 450.589 5.380 0 40 JKAB CCc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 9969972 GGRXTYXVWANQHW-AREMUKBSSA-N 471.597 5.314 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1cccc2ccccc12 10059082 NDBCNFIZNCPACL-WJOKGBTCSA-N 457.529 6.000 0 40 JKAB Cc1cccc(CCCNC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c1 10110670 YQOIPFJIJQODHC-UHFFFAOYSA-N 491.440 5.246 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2Br)cc1)c1cccc(Cl)c1 10313817 OAWHCKHAELKANM-UHFFFAOYSA-N 493.810 5.321 0 40 JKAB CC(=O)Nc1ccc(C(=O)N(C)Cc2cn(Cc3ccccc3Cl)nc2-c2ccccc2)cc1 10634046 QOKBPMWJCKIOFN-UHFFFAOYSA-N 472.976 5.482 0 40 JKAB COc1cc(C(=O)NC[C@H](C)c2nc3ccccc3n2C(F)F)ccc1OCc1ccccc1 10639081 TUPOZMFDYJSQDS-KRWDZBQOSA-N 465.500 5.553 0 40 JKAB COc1ccccc1-n1c(SCc2nc(-c3ccccc3)oc2C)nc2ccccc2c1=O 12471024 ZGFPBENWCNDDNX-UHFFFAOYSA-N 455.539 5.650 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1 12536146 HZNAWADCTDGOGX-UHFFFAOYSA-N 467.349 5.423 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@@H](c4ccccc4)c4ccccn4)c23)C1 12557362 XJYBPYDBRLGFSK-BCHFMIIMSA-N 485.657 5.245 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@@H](c4ccccc4)c4ccccn4)c23)C1 12557363 XJYBPYDBRLGFSK-SIBVEZHUSA-N 485.657 5.245 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2-c2ccccc2)on1 12609465 IBYZEKKGDXBVLI-UHFFFAOYSA-N 498.008 5.516 0 40 JKAB O=C(N[C@@H](CSCc1ccccc1)C(=O)OCc1coc(-c2ccccc2)n1)c1ccccc1 12630100 JHUCDBQHECJUJD-DEOSSOPVSA-N 472.566 5.117 0 40 JKAB O=C([C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccccc1)N1CCCCC1 12695983 WPPNMVFWUFGMHS-HSZRJFAPSA-N 473.577 5.314 0 40 JKAB O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1ccnn1Cc1ccc(Br)cc1 12766668 KXIDBGRZBFYWIF-UHFFFAOYSA-N 471.355 5.138 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(SC)cc1)CC2 12993983 BNUNKDALIUWJPT-DEOSSOPVSA-N 454.617 5.073 0 40 JKAB Cc1cc(C)cc(-c2cc(NC(=O)CSc3nnc(-c4ccccc4)n3C)n(-c3ccccc3)n2)c1 13112838 MUZJKJFTDWQRNT-UHFFFAOYSA-N 494.624 5.682 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500142 UWLSEPBOCNAAPJ-SANMLTNESA-N 488.611 5.296 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCc2ccc(Cl)cc2Cl)cc1Cl 13609536 DSXWDNAJNAOSPL-UHFFFAOYSA-N 487.770 6.074 0 40 JKAB c1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(CC56CC7CC(CC(C7)C5)C6)nc4c32)cc1 13643538 HNJCODYMXCXIAQ-ZAEVYNLBSA-N 498.630 7.322 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)ccc1Cl 13672007 AWUFKZINBCKSGO-SFHVURJKSA-N 485.049 6.238 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1 13857191 WTRFCLYLDBMLKR-UHFFFAOYSA-N 477.296 5.391 0 40 JKAB Cc1cc(C)nc(O[C@H](C(=O)O)C(OCCC(C)C)(c2ccc(F)cc2)c2ccc(F)cc2)n1 13939893 RMCRJJOKLWKBFG-HSZRJFAPSA-N 470.516 5.210 0 40 JKAB O=C(O)Cc1sc(-c2ccc(Br)cc2)nc1-c1ccc(Oc2ccccc2)cc1 13943208 IDQAEXSBFOMRMZ-UHFFFAOYSA-N 466.356 6.659 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CC=C(c2ccccc2)CC1 14123707 KGUXJVPPCISVDB-UHFFFAOYSA-N 478.687 5.844 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)NCCSCc3ccc(Cl)cc3Cl)cc2)cc1 14153891 TWEVHZQEOCKXJX-UHFFFAOYSA-N 476.494 7.257 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)c(F)c1F 14274877 HXEQCLLVHJVSQG-UHFFFAOYSA-N 475.423 5.187 0 40 JKAB O=C(OCc1cccc2ccccc12)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 16045060 PRKZHRFLSSXQRA-UHFFFAOYSA-N 485.605 5.306 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc([C@@H](C)CC)ccc4o3)c2)c1 16611215 PWEZGWPHUIBBCG-KRWDZBQOSA-N 473.598 6.534 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OC 16737327 BHMHYJCOHSLNDL-VWLOTQADSA-N 470.525 5.515 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 17271646 GVOOCCXXXLXTDN-UHFFFAOYSA-N 461.584 5.012 0 40 JKAB COc1ccccc1[C@@H]1[C@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@H]2ON1c1ccccc1 18044420 XGKXKPRQITVARF-SJBKTWHCSA-N 469.324 5.053 0 40 JKAB O=C(Nc1nc(NC(=O)c2ccc(Cl)cc2)nc(-c2ccccc2)n1)c1ccc(Cl)cc1 19074515 ABNMEMJAYDLTNN-UHFFFAOYSA-N 464.312 5.350 0 40 JKAB Cc1ccc2nc(N3CN(Cc4ccco4)CN(c4nc5ccc(C)cc5s4)C3)sc2c1 19899445 CKVOJIIUIVWSTL-UHFFFAOYSA-N 461.616 5.817 0 40 JKAB COc1ccc(C(=O)N2C(=S)C(c3ccc(Cl)cc3Cl)=NC23CCCC3)cc1OC 20152281 BURVJDKSJVBKNI-UHFFFAOYSA-N 463.386 5.553 0 40 JKAB Cc1ccc(SCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 20235343 MVODTFSKGPYXJL-UHFFFAOYSA-N 489.062 5.061 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)N[C@H](C)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 20455927 PCTAWIQCMBELDF-LJQANCHMSA-N 487.021 5.038 0 40 JKAB CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4ccc(-c5ccccn5)cc4)C2)C3)cc1 20503528 ZNQUUUIINRJXNL-JYFHCDHNSA-N 490.607 5.155 0 40 JKAB biogenic,in-vitro O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)Nc3cccc(Cl)c3Cl)ccc21 20767199 IHQQWGRHRDMZNY-UHFFFAOYSA-N 495.815 6.041 0 40 JKAB CCOc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 20868192 LVGRPCIGZMRZCD-AREMUKBSSA-N 473.529 5.145 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1)c1ccc(C)cc1 22514676 SLVAYVGJDQBOHP-VWLOTQADSA-N 450.604 5.151 0 40 JKAB Cc1ccccc1[C@H](NC(=O)COc1ccc2ccccc2c1Br)c1ccccc1 22524969 ZDFSQRRCRZXXFS-AREMUKBSSA-N 460.371 6.195 0 40 JKAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)NCc3ccccc3CN3CCOCC3)o2)cc1 23179292 GPPQGLXHDXDSCS-UHFFFAOYSA-N 467.569 5.079 0 40 JKAB Cc1cc(C)cc(OCn2ccc(C(=O)Nc3ccc(Br)c4cccnc34)n2)c1 28230367 MXCMDGJSRZOUNF-UHFFFAOYSA-N 451.324 5.099 0 40 JKAB Cc1cc(C)n(Cc2cccc(NC(=O)c3ccn(COc4c(Cl)cccc4Cl)n3)c2)n1 28230621 ZSQJEEJUAMLMJJ-UHFFFAOYSA-N 470.360 5.340 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 30873861 VCHXNGKUAWRRAU-QFIPXVFZSA-N 463.043 5.422 0 40 JKAB COc1c(C(=O)Nc2ccc(-c3nc4cnccc4o3)c(O)c2)cc2ccccc2c1Br 32093224 ROMRMVUNXPAWCZ-UHFFFAOYSA-N 490.313 5.772 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1ccc(Br)c(Cl)c1 32124943 DYJJKYDTXNEHRU-UHFFFAOYSA-N 459.727 5.642 0 40 JKAB O=C(Nc1ccc(Br)c(F)c1)c1ccccc1OCc1nc(-c2ccccc2)no1 32579170 WOWWELGHLLSTHG-UHFFFAOYSA-N 468.282 5.470 0 40 JKAB CCCCN1C(=O)COc2ccc(NC(=O)c3oc4cc(Br)ccc4c3C)cc21 32593477 WNHREOIOVBQYOS-UHFFFAOYSA-N 457.324 5.282 0 40 JKAB CCCN(CC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1)Cc1nnc(-c2ccco2)o1 32738499 JAVOPWVSWNIRJQ-XMMPIXPASA-N 464.953 5.101 0 40 JKAB Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3ccccc3C(=O)NC3CCCC3)sc2n1 32929453 FLPTTXROPQLJAC-UHFFFAOYSA-N 462.497 5.130 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)c1 33491583 RIJXPCRVEVTNAL-UHFFFAOYSA-N 482.565 5.307 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)cc1 33880406 OERVCOKBDAHUOB-UHFFFAOYSA-N 459.315 5.226 0 40 JKAB O=C1CCN(Cc2ccccc2)C[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 34580540 XKHKBVKPGDXSPY-HHHXNRCGSA-N 461.605 6.086 0 40 JKAB O=C(O)c1cc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1Cl 34856050 KXSOJOXIFJVXSY-UHFFFAOYSA-N 459.763 5.687 0 40 JKAB Cc1ccc(S[C@@]2(CN3CCC[C@H](C)C3)COc3cc(C)c(Br)cc3C2=O)cc1 35189678 OKVDLFGJKAENGO-XDHUDOTRSA-N 474.464 5.904 0 40 JKAB Cc1ccc(C)c(NC2=NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)c1 35646443 WOYSHTQKUAFGJO-NDENLUEZSA-N 453.361 6.408 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 35646831 CZCBALUQONWMSM-ZDLGFXPLSA-N 493.850 6.419 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccc(F)cc2)[C@@H]3c2ccc(OC)cc2)cc1 38203813 REQMDWXLTSMBAH-BNLAGPSUSA-N 470.544 6.280 0 40 JKAB CCOc1ccc(-c2nc(CSc3nccn4nc(-c5ccc(C)cc5C)cc34)c(C)o2)cc1 38651989 UULPNZAEZQOKBG-UHFFFAOYSA-N 470.598 6.668 0 40 JKAB CC(C)C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccccc1 38755624 MWHGPNJXXCRDPG-CVDCTZTESA-N 497.488 5.439 0 40 JKAB CCc1cccc2c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cn(Cc3ccccc3Cl)c12 39556309 HOOKJUFDDFCPDN-XYGWBWBKSA-N 486.040 6.510 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 39755053 JONNHSXKHJHOTJ-UHFFFAOYSA-N 465.062 6.791 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2c3ccccc3SC[C@H]2c2ccccc2)CC1 40007827 CETVFTFKTKQLKC-DEOSSOPVSA-N 477.029 6.072 0 40 JKAB Cc1cc2nc(CSc3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)cc(=O)n2o1 41089739 CUXSFYPTUJTMNV-UHFFFAOYSA-N 460.342 5.447 0 40 JKAB COc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1 41156204 QXWBOGPEEMFOOQ-NRFANRHFSA-N 499.036 5.214 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1cccc(Cl)c1)Nc1ccccc1 44087437 ANUFINUWQAMVIG-UHFFFAOYSA-N 498.833 6.686 0 40 JKAB Cc1ccc(CN(C)C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 44902790 AGMXRUYQBANVTR-AREMUKBSSA-N 465.018 5.695 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccc(OC)cc1 44945613 SVXCYFZYIRHXER-LSYYVWMOSA-N 474.626 5.393 0 40 JKAB Cc1ccccc1-c1csc2c(=O)[nH]c(N3CCC[C@H](C(=O)NC4CCCCCC4)C3)nc12 49421427 MSGGFKMDXCKOLE-SFHVURJKSA-N 464.635 5.015 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)ccc3Cl)nc2c1 57316059 CAUDQYVVORJODC-UHFFFAOYSA-N 491.031 7.804 0 40 JKAB Clc1ccc(COc2ccc([C@H]3NN=C(c4ccccc4)S3)cc2Br)cc1 59409087 GVCHQLRPISIHOG-NRFANRHFSA-N 459.796 6.378 0 40 JKAB CC(C)(C)c1cc(CCC(=O)Nc2ccccc2N2CCC(C(N)=O)CC2)cc(C(C)(C)C)c1O 60319366 IXPKADGJHDJTAN-UHFFFAOYSA-N 479.665 5.260 0 40 JKAB O=C(NCCc1cccs1)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 65130925 UXLJUCRHZCHJOH-UHFFFAOYSA-N 494.020 5.089 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1cccc(Cl)c1Cl)CN(Cc1ccccc1)C2 89835022 ZJYKCZFUUAOIOU-UYRXBGFRSA-N 475.375 6.796 0 40 JKAB CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 96297360 MMWXNOTWBPHFDY-VJGNERBWSA-N 486.568 5.234 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 96335927 ZAWLVJBJHKZATC-REWPJTCUSA-N 496.302 5.360 0 40 JKAB Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5C[C@]6(C)C[C@@H]5CC(C)(C)C6)C4=O)cc3)sc2c1 100712799 XBLLGMLHFNXDKF-IKCVQBBRSA-N 473.642 5.804 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)C1 101418318 PFABMVSTQVRECP-AFMDSPMNSA-N 470.658 6.109 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 102227484 JXSVIVRDWWRQRT-MNDYXENPSA-N 488.709 5.033 0 40 JKAB Cc1ccc(-n2nc(C)c([C@@H](c3ccccc3Cl)c3c(C)[nH]n(-c4ccc(C)cc4)c3=O)c2O)cc1 102835684 JADYWUBJFIEWTI-MHZLTWQESA-N 499.014 6.124 0 40 JKAB C[C@H](NCCCCCCCCCCN[C@H](C)[C@@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 105973039 FLUZEKUQBMOUMU-XATIAHKXSA-N 496.692 5.743 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(Br)cc1O 106687947 DUWRTIDRNFHEBH-APSNUPSMSA-N 454.729 5.053 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1OC(F)F 106715734 VVFDXWJAEQNHPD-PXNMLYILSA-N 460.285 5.840 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 108111372 SKJCMEJXKJAEKK-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB CC(=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 118930463 ZOWCBYCKIFFBCB-ZDKXLEIWSA-N 466.709 8.448 0 40 JKAB CC(=O)OC[C@@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 135604397 SYAZYBRDBNTORM-FZSGCFHFSA-N 498.704 6.759 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCc1c(F)cccc1Cl 205785420 KWJBWJNISRBFBQ-KEBDBYFISA-N 493.940 5.055 0 40 JKAB C[Si](C)(C)CCOCn1c(I)cc2c(Cl)c(C(F)(F)F)cnc21 205825996 JAYZHJHNKPQOCO-UHFFFAOYSA-N 476.740 5.625 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(OCc4ccc(C(=O)O)cc4)cc3)N21 222716447 HKQZESGGPCZAKD-FGCOXFRFSA-N 459.571 5.338 0 40 JKAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223069113 KJMYEGCHGJXCEE-MUUNZHRXSA-N 456.630 5.566 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 223271946 MVZGXIMVQAOEHU-JOCHJYFZSA-N 461.071 5.604 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 223486138 DVPSWNLHFGLFDA-NRFANRHFSA-N 499.479 6.088 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 223538545 LBYIQEPZTFBMPE-QFIPXVFZSA-N 493.475 6.218 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 223599175 MNXBPEFRKURVIP-RLWLMLJZSA-N 495.088 5.987 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)s2)cc1 223728856 NXTTYZRCFNVYGX-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 223888850 KTPPQHWCVDJELD-XMMPIXPASA-N 493.475 6.219 0 40 JKAB Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ccc1NS(=O)(=O)c1ccccc1 223920791 IMOFSDXWAAIVPV-UHFFFAOYSA-N 484.990 5.220 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c5c(cccc35)CC4)ccc2Cl)cc1C 223971154 PZLIGVQQDCOZRM-UHFFFAOYSA-N 491.012 6.262 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 223971735 MSZAZNXLIAAHMF-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223977592 ROHQYDLGVKJGJQ-HSZRJFAPSA-N 475.029 5.068 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224073182 UOJGQQSSPRYWQE-DEOSSOPVSA-N 452.639 5.129 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224109606 MKBYDZMQQYQBRM-SFHVURJKSA-N 493.500 5.745 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224212013 NGRRJJOLMYYOLL-MUUNZHRXSA-N 470.657 5.791 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224217023 OWTKMVTWGBZHSA-MUUNZHRXSA-N 486.656 5.491 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccccc1C(C)C 224229175 QYXAHLMWMVKNLE-UHFFFAOYSA-N 454.364 6.412 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1Cl 224448534 AQRODIBVTVHKMZ-BJKOFHAPSA-N 463.965 6.620 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)ccc1Cl 224475004 QPAWIBYNAGBFPJ-RPWUZVMVSA-N 479.436 6.665 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 224512839 XADXMLWQWDTSCR-XMMPIXPASA-N 471.428 6.023 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 224595725 NTTQVYGQPYUAEJ-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224632554 LZZVEOYIYNKUNR-SSEXGKCCSA-N 482.668 6.117 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1COc1ccc2ccccc2c1 224647088 MWWMWKOUSINEND-UHFFFAOYSA-N 454.526 6.028 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccn(C)c3)cc2)cc1 224756531 JDGYIZFPAUSEPS-LOSJGSFVSA-N 456.571 5.398 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 224791291 QAUKMZAGIDANHP-UHFFFAOYSA-N 470.985 5.236 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224791568 RGXFUWWOVIWETK-MHZLTWQESA-N 492.660 5.532 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)nc1 224862187 VVKYNRUBZIULJX-GOTSBHOMSA-N 461.978 5.112 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 224867095 PCXMAUFGMILHJK-QHCPKHFHSA-N 479.448 5.569 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 224868842 OKDHUKTWRAFOIU-MHZLTWQESA-N 475.032 5.581 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224904565 DDHSNHXSERGCJC-OAHLLOKOSA-N 471.812 5.278 0 40 JKAB CCCCc1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(OC)cc3OC)o2)cc1 224937405 MYKKLQRZYHQYPH-UHFFFAOYSA-N 456.542 6.621 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nnc(SCc2ccccc2Cl)s1 224983030 CPEAHDXJHOAJBS-UHFFFAOYSA-N 452.004 6.332 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1 225025626 SFIHIUARDGBVQO-QHCPKHFHSA-N 487.438 5.084 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1 225088068 JVAQSBBQGCMKSH-HHHXNRCGSA-N 464.650 5.719 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 225135950 KHMTUZVLMSPZTH-SJORKVTESA-N 467.462 5.559 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 225173291 MPXKAUHXPJXQEH-VQTJNVASSA-N 461.071 5.522 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 225272212 MXKBOEKSSAMLAO-ZWKOTPCHSA-N 465.421 5.321 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 225309825 LLHBVEASBROKKN-JOCHJYFZSA-N 481.489 6.118 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225410659 ZTYLSGURCZRBCX-VWLOTQADSA-N 452.639 5.259 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCN4C[C@@H](C)C[C@H](C)C4)cc3)CCCCC2)cc1 225559104 RHTGYTCCGBCPCA-GOTSBHOMSA-N 464.650 5.893 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)C1CCN(Cc2ccc(Cl)cc2F)CC1 225578334 PCKUQMWZLUSHSD-UHFFFAOYSA-N 489.871 6.048 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C2CCCCC2)c1)Nc1ccc(F)cc1 225602482 OAEIBJLDLXFYHA-IZZNHLLZSA-N 491.636 5.529 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 225615909 RGWBUHVFUHWFKN-VGOFRKELSA-N 481.489 5.949 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225622765 DPVGQOCORBFCOQ-MRXNPFEDSA-N 498.410 5.049 0 40 JKAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cc(C)ccc2C)c1C 225627946 JRQGAAKJWPZANW-CLJLJLNGSA-N 475.662 5.138 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 225657182 KVPDEYNCBQATNE-MBSDFSHPSA-N 462.993 5.360 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 225718990 SDGXPTDQZUOBLW-ZHRRBRCNSA-N 483.867 6.302 0 40 JKAB Clc1ccc([C@@H]2Oc3ccc4ccccc4c3[C@@H](c3ccc(Cl)cc3)N2c2ccccc2)cc1 226760588 GLANMSCMWJLCLB-IHLOFXLRSA-N 482.410 8.834 0 40 JKAB CC(=O)O[C@@H]1C=C2[C@H](OC(C)=O)C[C@@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC1 253504691 KFYYRJPCJHIFRL-WABZJPMNSA-N 486.737 7.501 0 40 JKAB biogenic,in-vitro CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc(Oc3cccnc3)cc2)C[C@@H]1Oc1ccccc1 257271824 MZXVMNJKHLNBOV-YTMVLYRLSA-N 489.616 5.277 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCCC[C@H]3c3ncc(Cc4ccccc4OC)o3)on2)c1 257282143 OSMALLGAQWLPJS-QHCPKHFHSA-N 473.529 5.305 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)N[C@H](C)CC(C)(C)c1ccccc1)S(C)(=O)=O 260767197 MDINGHJGQJCPJF-GOSISDBHSA-N 465.059 5.067 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1)Nc1ccccc1O 408545078 YILJTSPHOKFLTL-UHFFFAOYSA-N 464.978 5.007 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 408551487 ICZIJOVWIYKAFY-HXUWFJFHSA-N 466.603 5.175 0 40 JKAB O=C1CS[C@@H](c2ccc(OCc3cccc4ccccc34)c(Cl)c2)N1c1ccc(Cl)cc1 408559584 WEIOBWNPNVBBSA-SANMLTNESA-N 480.416 7.504 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)C2CCCCC2)cc1 408621443 NCFSQDJQZBMUOY-UHFFFAOYSA-N 485.433 5.354 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cc3c(N4CCCCC4)nc(SC)nc3s2)cc1 408621716 PGGPAAZYQURZPG-UHFFFAOYSA-N 484.647 5.613 0 40 JKAB CCc1nnc(S/C(=C\c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C(=O)O)o1 408630522 AYRFISOTWUUESB-WQRHYEAKSA-N 491.363 5.200 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc(Cl)c1OC 408633638 LCPZHCRNFSEXMC-YBEGLDIGSA-N 467.330 5.669 0 40 JKAB O=C(C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1c(-c2ccccc2)cc2ccccn12 408636871 VHAIAYGPFKDWHT-UHFFFAOYSA-N 477.486 5.157 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C)c(C)c2)cc1C 408675011 ORJVTEIOPOUWLL-UHFFFAOYSA-N 472.994 5.392 0 40 JKAB Cc1ccc(C)n1N(Cc1ccc(Br)cc1)C(=O)c1ccc(Cl)cc1Cl 408686844 SKEIPWJBJJIQAM-UHFFFAOYSA-N 452.179 6.153 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2cccc(Cl)c2)cc1 408697188 FTNBAKGCFJYBJY-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccc(-c3ccccc3)cc2)s1)c1ccccc1Cl 408826192 KXHIUPBWQJSNPD-UHFFFAOYSA-N 466.993 8.050 0 40 JKAB O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408905953 BHILSLQYVUEROS-UHFFFAOYSA-N 467.399 5.525 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CSCc1cccc(Br)c1 408921703 VMPOVSZGIKANME-UHFFFAOYSA-N 472.473 6.922 0 40 JKAB Cc1cccc(C2=N/C(=C\c3cccc(OC(=O)c4ccc(Br)cc4)c3)C(=O)O2)c1 408984547 IWMWDKRTGMCQKW-STZFKDTASA-N 462.299 5.321 0 40 JKAB Oc1nc(-c2ccc(OCc3ccccc3)c(Br)c2)nc2sc3c(c12)CCCCCC3 408989091 JVELAUXRYJOELA-UHFFFAOYSA-N 495.442 7.064 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)C(=O)N1c1ccccc1Cl 409065916 GIMDBUQLLBBGHR-ZDLGFXPLSA-N 484.282 7.513 0 40 JKAB O=C1/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)NC(=S)N1C1CCCCC1 409093196 YALOPKWGXKOGJU-NDENLUEZSA-N 479.404 6.102 0 40 JKAB O=C1S[C@@H](Cc2ccccc2OCc2ccccc2Cl)C(=O)N1c1ccc(Cl)cc1 409139836 FTWGJMSHKYFHFW-NRFANRHFSA-N 458.366 6.384 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccccc1F 409140031 CLEWCYDOLZFVDP-OEAKJJBVSA-N 455.551 6.030 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409140368 RNTPMPOHVYOPJZ-ISAVSCMOSA-N 473.414 6.998 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3ccc(-c4ccc(Br)c(C)c4)o3)C2=O)cc1 409145013 OYGIEMZNGABDCE-NDENLUEZSA-N 454.345 6.567 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)Oc1ccccc1Cl 409158255 SHNQEUHPFZNNPD-INIZCTEOSA-N 459.015 5.946 0 40 JKAB Cc1ccc(-c2ccc(OC(=O)c3ccc(COc4ccc(Br)cc4)cc3)c(C)c2)cc1 409177297 CUEZSVAXZZVGNT-UHFFFAOYSA-N 487.393 7.531 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)cc(Cl)c1OCc1cccc2ccccc12 409178334 KXZJPVNZEGSSJQ-UHFFFAOYSA-N 452.381 7.736 0 40 JKAB O=C(OCc1ccccc1)c1ccc(N2C(=O)c3ccc(C(=O)OCc4ccccc4)cc3C2=O)cc1 409179413 MZFGNKSNCLOQJY-UHFFFAOYSA-N 491.499 5.201 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)C2=O)cc1 409231316 BUWJHDHDUDKLDG-ZMOGYAJESA-N 490.390 6.398 0 40 JKAB Cc1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1 409248742 IIUKSAKNNOKLKK-DEDYPNTBSA-N 451.935 5.114 0 40 JKAB Cc1c(C=O)c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Br)cc1 409251681 BBHJHOBBWCZOJX-UUYOSTAYSA-N 495.398 5.906 0 40 JKAB COc1ccc(NCc2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1 409273120 VOLILFPESTXKMC-UHFFFAOYSA-N 479.791 6.593 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409345752 NNHMETJLCVDXHK-QHCPKHFHSA-N 479.650 5.279 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O)c1ccc(Cl)cc1 409356484 GWNNTZLZYLPQCV-QRVIBDJDSA-N 481.932 5.977 0 40 JKAB CC1(C)Oc2c(Br)cc(F)cc2[C@H]2O[C@@H](CCc3ccccc3)[C@@H](C(=O)O)C[C@@H]21 585265206 YWDBKGNRZIBQCK-LWCVALJOSA-N 463.343 5.539 0 40 JKAB Cc1cnc(Nc2cccc([C@@H]3CN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CCO3)n2)s1 2037834768 LZFLKWXVCPODGQ-QHCPKHFHSA-N 492.626 5.019 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2-c2ccc(C)cc2)cc1 870457 XQYMXPMITYFYOP-UHFFFAOYSA-N 491.592 5.456 0 40 JKAB Cc1cc2cc(CN(CCc3ccccc3C)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1C 923882 AFHHSFDTKUIYGK-UHFFFAOYSA-N 478.589 5.026 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCc2ccccc2C1 999625 VEBWMBOGKXONRE-ROUUACIJSA-N 460.887 5.395 0 40 JKAB CCOC(=O)c1oc2cc(OCc3ccc(OC)cc3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1 1295572 NOLIQVMXEBMSQU-UHFFFAOYSA-N 490.508 5.242 0 40 JKAB biogenic COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccccc3OC)cc2c1 1327362 LJJXSPMIRGWAJY-UHFFFAOYSA-N 457.530 5.088 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2C)cc1 1331600 NAAYUYVMDYPEOT-MUUNZHRXSA-N 484.621 5.699 0 40 JKAB Cc1ccc([C@@H](c2nnnn2C(C)(C)C)N(Cc2cccnc2)Cc2ccccc2Cl)cc1 1338445 CPNWNRSBDVQBMH-DEOSSOPVSA-N 461.013 5.577 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(Cl)cc3)c(=O)[nH]c12 1346786 KBXLVDRVOOWBGH-UHFFFAOYSA-N 460.917 5.061 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 1374343 XUOONOWRNVOENG-SANMLTNESA-N 498.656 5.281 0 40 JKAB COc1ccc(/C=C2\SC(=O)N(CCCC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1 1470555 XDOWRPZWYLXTSX-AQTBWJFISA-N 464.465 5.169 0 40 JKAB COc1ccc2ccccc2c1-c1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1 1510235 FXZMXYXWUQGYRC-UHFFFAOYSA-N 493.610 5.009 0 40 JKAB O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1 1703255 BFUGPFVVOVXQOJ-UHFFFAOYSA-N 499.404 6.717 0 40 JKAB O=C1OC2=C(CCCc3ccccc32)[C@H](N(c2ccccc2)c2ccccc2)C1(Cl)Cl 1872329 UGNUMWVKLSXPCG-DEOSSOPVSA-N 450.365 6.672 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccc(Cl)cc1 1911830 ANSPPSGGIXHFAU-UHFFFAOYSA-N 450.343 5.916 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCc1ccc(Cl)cc1 2076203 AJOCWWTVMUCNOF-UHFFFAOYSA-N 487.408 6.425 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(=O)OC)C1 2086554 QSUWOHGMLABNHE-HNNXBMFYSA-N 476.623 6.579 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C)cc1 2165119 QGROWXHRRLPTMO-UCQKPKSFSA-N 465.958 6.477 0 40 JKAB CCc1ccccc1NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O 2283543 RZJMFEZKNDXACF-UHFFFAOYSA-N 451.114 5.133 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4Cl)cc3N2)cc1 2304139 OGNNITLUBOTJTL-AEFFLSMTSA-N 469.294 6.411 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)c4ccccc4C)c3)n2C)cc1 2331915 GHQRMZITLMXJAS-UHFFFAOYSA-N 471.586 5.082 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1ccc(Cl)cc1 2368991 QIUNYEAYQVEICC-UHFFFAOYSA-N 480.745 6.357 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2ccccc2F)cc1 2442948 UBWLTTPHMMLXRT-XMMPIXPASA-N 477.919 5.690 0 40 JKAB Cc1cc(C(=O)CSc2cc(Cl)ccc2Cl)c(C)n1C[C@H]1COc2ccccc2O1 2663763 UKGCQIOSFNQWGS-KRWDZBQOSA-N 462.398 6.227 0 40 JKAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1ccc(C)cc1Br 2664246 BUFKOHNCBADDDZ-UHFFFAOYSA-N 487.225 5.354 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)cc1 2720889 NLHDCZXWGRWLQH-UHFFFAOYSA-N 478.936 5.390 0 40 JKAB COc1ccc(-n2c(SCCCC(=O)c3ccc(F)cc3)nnc2-c2ccccc2OC)cc1 2726143 VCAJNZCFRKRIHF-UHFFFAOYSA-N 477.561 5.846 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)cc(C)c4)cc3N2)cc1OC 3012106 AQLGTIKQXNJCMA-DYESRHJHSA-N 474.483 5.430 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N1CCCc2ccccc21 3221334 VDWKSUMIMZDXOU-UHFFFAOYSA-N 470.956 6.000 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)c3ccccc3n2)cc1 3235261 MSDVLZKVHOVQHY-UHFFFAOYSA-N 490.632 6.477 0 40 JKAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(-c2cccs2)nc2ccccc12 3269332 XNKFFBTYPZNZGJ-UHFFFAOYSA-N 465.582 6.201 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(Nc2ccccc2F)s1)c1ccccc1 3281995 YFFGFAGEDJUMAX-OAQYLSRUSA-N 480.590 6.210 0 40 JKAB aggregator CCOC(=O)c1c[nH]c2c(C(=O)c3ccccc3)c(C)n(Cc3ccc(Cl)cc3Cl)c2c1=O 3469682 NGGRNLZVYMGRDH-UHFFFAOYSA-N 483.351 5.401 0 40 JKAB C[C@@H](c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1 4403497 WURMTYWJGXZFCH-KRWDZBQOSA-N 481.961 5.537 0 40 JKAB Cc1ccc2c(C)cc(SCC(=O)N(Cc3cc(=O)[nH]c4ccccc34)C3CCCCC3)nc2c1C 6281983 YVJARNHVRSQXER-UHFFFAOYSA-N 499.680 6.455 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3c(C)c(Cl)ccc23)cc1 8384452 YXBQSHMSDXXFCG-UHFFFAOYSA-N 479.001 7.134 0 40 JKAB COc1ccc2c(c1)c(CC(=O)NC13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1 8444688 JOHIXLHDLHQWFQ-UHFFFAOYSA-N 491.031 5.928 0 40 JKAB biogenic,in-vitro COc1ccc(NC(=O)CCSc2ccc(C)cc2)cc1S(=O)(=O)Nc1ccccc1Cl 8694128 JPRKVRRTGWATDC-UHFFFAOYSA-N 491.034 5.579 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)cc1 8756807 VWHMGVDPTBQWGM-UHFFFAOYSA-N 477.977 5.433 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 8766666 WUMLPIQHADTXFU-UHFFFAOYSA-N 484.430 5.400 0 40 JKAB Clc1ccc(Sc2sc(-n3nccc3-c3cccs3)nc2-c2ccccc2)cc1 8781818 LHISYYSJDFPTIV-UHFFFAOYSA-N 452.029 7.529 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1ccc(Cl)cc1 8831209 FXURTCFDNBYPTR-UHFFFAOYSA-N 463.994 5.633 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)cc1 8831894 VUQBZAWSVYSBAN-LFYBBSHMSA-N 451.353 7.577 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3)nc2c1 8899467 PXKKMRZNISLOMY-NRFANRHFSA-N 482.624 8.074 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC(C)C)cc2)cc1 8921031 ULFMGISRWJGIFD-AZGAKELHSA-N 477.402 6.787 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc2c(C)nn(-c3cccc(Cl)c3)c2s1 9056557 NATPIVDSDITZNU-UHFFFAOYSA-N 466.994 5.376 0 40 JKAB Cc1c([C@@H]2c3ccccc3C(=O)N2CC(=O)N[C@H](C)CCc2ccccc2)c2ccccc2n1C 9096570 CYIFCJPTLVGNOB-OLILMLBXSA-N 465.597 5.169 0 40 JKAB CCOc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(OC)cc3)n2)cc1 9185125 ZFCAPFLZIVYORW-UHFFFAOYSA-N 486.557 5.079 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 9190376 ACOCRWVRZDYGHK-UHFFFAOYSA-N 486.380 6.002 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1Cl 9192306 MPCKFSJQQJVWPW-UHFFFAOYSA-N 456.329 6.301 0 40 JKAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)n2)cc1 9206004 FFEIVMCTIHNLRZ-UHFFFAOYSA-N 498.926 5.445 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O 9250412 MLIIQUBFEWQEQY-UHFFFAOYSA-N 454.979 5.586 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2-c2ccc(C)cc2)cc1 9283547 JYSYIZNATOMFBB-UHFFFAOYSA-N 466.513 5.260 0 40 JKAB COc1cc(C(=O)Nc2sc3ccccc3c(=O)c2-c2cccs2)cc(OC)c1OC 9327976 BBVCMMVXSORSGU-UHFFFAOYSA-N 453.541 5.268 0 40 JKAB C[C@H](Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc2ccccc2c1 9335606 OOWHXARGDGTFNJ-SFTDATJTSA-N 485.657 6.087 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 9391308 CXOKDLVTETTXIM-KQJRQYMHSA-N 489.656 5.987 0 40 JKAB COCCCn1c(SCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)nc2ccccc2c1=O 9412450 ICAMBTYHINVXRZ-SANMLTNESA-N 492.572 5.472 0 40 JKAB Cc1sc2ncnc(Sc3ccccc3C(=O)NC[C@@H]3COc4ccccc4O3)c2c1C 9466797 DVCNGMKBUNIGSS-MRXNPFEDSA-N 463.584 5.029 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Br)o1 9494012 FITUDGQLNNFHLR-LSDHHAIUSA-N 460.397 5.117 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 9504395 BUPWDGCPULSWIF-UHFFFAOYSA-N 486.380 6.245 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)cc1 9591766 CZADORKAZZVPJN-UHFFFAOYSA-N 461.945 6.632 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@](O)(CC(=O)c2cccs2)c2cc(Br)ccc21 9614514 GVJDZBOPYWHAHM-VWLOTQADSA-N 498.442 5.950 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)[nH]c2-c2ccccc2)cc1OC 9674186 ZVTAFAKMACHZHN-UHFFFAOYSA-N 459.571 5.800 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N(C)Cc2ccc(OC(F)F)cc2)ccc1C 9741321 AQYKZRYHMXAKRN-UHFFFAOYSA-N 488.556 5.084 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 9782627 XUHUQXAABISOAX-UHFFFAOYSA-N 459.358 5.789 0 40 JKAB CC[C@H](Sc1nc2ncccc2c(=O)n1Cc1ccccc1Cl)C(=O)Nc1ccc(F)cc1 9830346 RJBYTNJNECVHRF-FQEVSTJZSA-N 482.968 5.142 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCc1ncc(-c2ccccc2)o1 9882102 SZARTOZMUALYST-UHFFFAOYSA-N 465.629 6.147 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccc(OCc4ccc(Cl)cc4)cc3)cc(C(F)(F)F)c12 9948854 WUCAQZUYOIYZHE-UHFFFAOYSA-N 493.916 7.647 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2nc3ccccc3s2)cs1 10219086 UVRXHGUZISHWMQ-UHFFFAOYSA-N 478.020 5.266 0 40 JKAB Cc1ccc(-n2cnnc2SCC(=O)N(C)C(c2ccccc2)c2ccccc2)cc1Cl 10249226 JPVSXZRWUOIAOF-UHFFFAOYSA-N 463.006 5.569 0 40 JKAB CCN(Cc1cccc(F)c1)C(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccccc1 11216720 URPKLZCZIQZDMU-HXUWFJFHSA-N 481.641 5.094 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cs1 11444374 WALBVJPUWDHBBD-UHFFFAOYSA-N 499.951 6.249 0 40 JKAB Cc1c(CC(=O)NCc2cccc(Cl)c2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 11867550 CMQQIARVLQJOMB-UHFFFAOYSA-N 451.950 5.966 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)Nc4ccc(F)cc4)sc3n2)cc1 12250018 ONQPATACCOBKTI-UHFFFAOYSA-N 467.569 7.221 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3ccc(Cl)cc3)c(C)nc2n1Cc1cccc(OC)c1 12484952 WSSWXUFTIIIVQY-UHFFFAOYSA-N 477.996 6.437 0 40 JKAB Cc1nc(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)n(C[C@H]2CCCO2)c1C 12535287 GPTQFTFNLKDMJK-RUZDIDTESA-N 463.647 5.043 0 40 JKAB COc1cc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C2CCCCC2)cc(OC)c1OC 12654568 FQLLZPKIOARTLG-UHFFFAOYSA-N 465.550 5.046 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12)Nc1ccc2c(c1)OCO2 12716340 YOGYZUBDNLTEOR-UHFFFAOYSA-N 451.454 5.035 0 40 JKAB CCc1cccc2c(C(=O)CSc3nnc(-c4cccc(C)c4)n3Cc3ccco3)c[nH]c12 12768427 ZNEHEFCYSZNTLE-UHFFFAOYSA-N 456.571 5.914 0 40 JKAB CCOCc1cc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)ccc1OC 12805285 RJIPOKXVBLSLTI-UHFFFAOYSA-N 484.430 5.935 0 40 JKAB CCOc1ccccc1NC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 12878343 FYHXUTRMICXUHT-UHFFFAOYSA-N 459.040 5.381 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 12882921 KBMGTOVIBZSUSU-HDICACEKSA-N 493.069 5.637 0 40 JKAB O=C(Cc1c(F)cccc1Cl)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 13010958 UTGFPDCIQBMCLH-UHFFFAOYSA-N 453.322 5.115 0 40 JKAB O=S(=O)(Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)N(Cc1ccccc1F)[C@H]1CCCN21 13057501 KZAWPDVBFDLMRI-QHCPKHFHSA-N 492.403 5.880 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(c2ccccc2Cl)CC1 13059998 QVJVSAYVXNONPA-UHFFFAOYSA-N 490.050 5.067 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC[C@@H]3c3cccs3)c2)cc1 13096233 ITMCFSICHFRJOU-XMMPIXPASA-N 482.671 6.177 0 40 JKAB COc1cc(-c2cs/c(=N\c3ccc(Cl)cc3)n2C[C@H]2CCCO2)cc(OC)c1OC 13098689 KEGRHLIEMHAAFY-LIJORCRASA-N 460.983 5.307 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1nc(-c2cc(F)ccc2F)cs1 13118143 UYUBZMUOZZAVRE-UHFFFAOYSA-N 483.569 5.336 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2cccs2)c1 13497414 WFISNTPUZGGGJC-VWLOTQADSA-N 462.615 5.589 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500773 PISPRABQFVKDDL-SANMLTNESA-N 470.621 5.482 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(F)c2)cc1OC 13502230 SIIIARSSGLXKGT-SANMLTNESA-N 491.563 5.075 0 40 JKAB CCCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1C 13582865 KTAUYNNRSHPMAX-AREMUKBSSA-N 488.588 5.218 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)c(OC)c1 13811355 QYPYEBUHZCNRGT-FTJBHMTQSA-N 498.608 5.886 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ncc(Cc4cccc(C)c4)s3)c3ccccc3n2)cc1OC 14077383 AWQCMDWKVTVDQK-UHFFFAOYSA-N 495.604 6.527 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2cc(Cl)ccc2Cl)cc1 14153598 RMMFTBAQQHIKRJ-QGZVFWFLSA-N 477.413 5.375 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1 14269245 LHLAHBUWRROUQV-UHFFFAOYSA-N 472.566 5.682 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c1 14291053 LWMQDNSHNMRVFS-UHFFFAOYSA-N 478.036 6.093 0 40 JKAB CCCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc(-c2ccc(Cl)cc2Cl)cs1 14819864 IVHILDDRHXUXAF-UHFFFAOYSA-N 469.415 5.577 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O 15882848 DRCLYXABKZVRDM-UHFFFAOYSA-N 469.232 5.069 0 40 JKAB O=c1[nH]c(/C=C/c2cc(Br)c(O)c(Br)c2)nc2sc3c(c12)CCCC3 16044925 UCYGVWNPQXULDL-AATRIKPKSA-N 482.197 5.264 0 40 JKAB CCOc1cc(-c2ccc(OC)cc2)c/c(=N\c2ccc(Br)cc2)c2c(C)oc(C)c12 16121600 QDKCDYVGYIOZHM-WEMUOSSPSA-N 478.386 7.119 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 17051029 YNSHKGWIBZYEMK-UHFFFAOYSA-N 499.617 6.325 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1Cl)c1cc(Cl)ccc1Cl 17207964 GJQXXYXMAXHEGU-UHFFFAOYSA-N 479.776 6.134 0 40 JKAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3cccs3)cc2c1 19220716 SBVPGLROYMXKAY-RUZDIDTESA-N 498.656 5.431 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1Cl 20105421 GVSRATZRNFSJKF-UHFFFAOYSA-N 462.727 5.450 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2cccc(C)c2)cc1 20234929 YBYDFTQFJWPXFD-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB O=C(c1ccc(OCCOc2ccccc2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20347263 GESBCXFWMYODML-UHFFFAOYSA-N 492.619 5.692 0 40 JKAB CCCCCOc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(OCCCCC)cc3)c2)cc1 20582699 RFHUIEHRHJPYOI-UHFFFAOYSA-N 488.628 7.329 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)ccc32)cc1 20766232 CUFPCBVLQAJBTB-UHFFFAOYSA-N 498.604 6.181 0 40 JKAB CC(C)CC[C@H]1C[C@H]1C(=O)Nc1ccccc1-c1ccccc1NC(=O)[C@H]1C[C@H]1CCC(C)C 21963708 VXOAGWDSHHSSNO-CEWHCAETSA-N 460.662 7.375 0 40 JKAB CCn1c(-c2ccc(Br)cc2)cs/c1=N\c1ccc(-c2nnc3n2CCCCC3)cc1 22079559 MCADYAGZJILEQQ-LCUIJRPUSA-N 494.462 6.216 0 40 JKAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Cl)c1OCc1ccc(F)cc1 22111028 BUGHOZLUPFUKJG-UHFFFAOYSA-N 471.945 5.126 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22319646 AGIKRIVJXSFKSG-HHHXNRCGSA-N 494.657 5.590 0 40 JKAB Cc1ccccc1[C@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1)c1ccccc1 22427833 DZFCSELAXGPBCK-GDLZYMKVSA-N 484.621 5.405 0 40 JKAB CC(=O)NCc1ccc(C(=O)COC(=O)c2c(-c3ccccc3)csc2NC(=O)C=C(C)C)s1 24835518 FCEFPZGRRXKIIX-UHFFFAOYSA-N 496.610 5.057 0 40 JKAB O=C(Nc1cccc(CNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1)c1cccnc1 30668066 VAYCFXYFQWTORW-UHFFFAOYSA-N 465.431 5.543 0 40 JKAB O=C(Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccc(-c2cc(Cl)ccc2Cl)o1 32127845 DAEXDTRVYCWMEZ-UHFFFAOYSA-N 474.369 5.952 0 40 JKAB Cc1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1C 32641074 AOTVBTFWDYCEAZ-HKUYNNGSSA-N 488.984 5.251 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)cc1 32678595 QHLINEZELBLPIG-XNTDXEJSSA-N 489.622 6.144 0 40 JKAB O=C(CSc1nc(N2CCCCC2)nc2ccccc12)Nc1cccc(Br)c1 33114719 ZCUQKQNYSOEEDJ-UHFFFAOYSA-N 457.397 5.113 0 40 JKAB Cc1ccc2[nH]c(C(=O)N3CCN(c4cccc(C)c4C)CC3)c(NC(=O)c3ccc(F)cc3)c2c1 33287832 UTUXFQXPXSCKPI-UHFFFAOYSA-N 484.575 5.447 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccc(C)cc1C 33654013 QXBLERFGMKKLJN-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3)ccc2Cl)c1 35107048 FBIMSOSMMNRNGP-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccc(Cl)cc1 36006853 KWRCYCMVQGXSCO-YTCBVZEOSA-N 499.072 8.479 0 40 JKAB CC[C@@H](C(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 36127197 MJZHDWNGEOHGCP-BJKOFHAPSA-N 471.022 5.099 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 39560124 YKOPWPOFWMYZJZ-JFGNNTLKSA-N 472.710 6.204 0 40 JKAB biogenic,in-vitro Cc1nnc(Oc2ccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)cc2)c2ccccc12 40050771 DSILEEPBDURLSB-UHFFFAOYSA-N 455.539 5.709 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)Nc3nnc(SCc4ccccc4)s3)no2)cc1 46086820 CKIUNLMZYDEEGE-UHFFFAOYSA-N 466.588 5.917 0 40 JKAB CCCCn1c(SCC(=O)Nc2cccc(C)c2C)nc2c(sc3ncccc32)c1=O 48988302 HIFSQSMDEJAVBW-UHFFFAOYSA-N 452.605 5.154 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1 57313436 KVSBDVRVKHOJPC-SDNWHVSQSA-N 466.006 6.117 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3o2)cc1 57316113 MUIWWOYJAYXOMW-DTQAZKPQSA-N 495.560 6.290 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)cc1F 57472785 PIINONMWFIGGDZ-UHFFFAOYSA-N 467.953 5.277 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccccc1C(=O)NC1CCCCC1 59345956 ZKQRWXPORTYWFI-UHFFFAOYSA-N 451.419 5.928 0 40 JKAB Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3ccc(F)cc3F)c(=O)c12 67260462 ACSJCDCIWFLCGB-UHFFFAOYSA-N 470.888 5.463 0 40 JKAB Cl[C@]1(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)C(c2ccccc2)=C1c1ccccc1 68603899 WFKDVVPWZJKAFW-DHUJRADRSA-N 481.038 9.247 0 40 JKAB Cc1csc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)n1 70666146 AFANHXJOTKVRAQ-YHKWVCOCSA-N 488.738 5.797 0 40 JKAB biogenic Cc1nc(-c2nc(C(=O)N(C)c3ccccc3)c3ccccn23)cn1Cc1ccc(F)cc1F 96155202 AVMXEFDNJVNKPO-UHFFFAOYSA-N 457.484 5.109 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(OC)cc1 100425284 RFTILIULDZJRSJ-NRUKRWIHSA-N 494.635 7.826 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 101715444 JRBZKEHANDZYFA-UZUQRXQVSA-N 458.002 5.222 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1 102134315 DQRWNVQUCUAZIB-JQGJJBETSA-N 464.627 7.825 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1 104162500 QZLUIQHNJIWQCR-GYCJOSAFSA-N 482.458 6.401 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5ccnn5-c5ccccc5)[C@@]4(C)CC[C@@H]32)C1 118925833 JDTBPYJXTXCPSS-SCLWUFJISA-N 458.646 6.850 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 223009548 NSLWXQGFPZXUNE-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)N[C@H](C)CC)cc1 223246094 SFICCDGSBJAFCH-MOPGFXCFSA-N 473.455 5.276 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2O1 223307177 PAYOCORIOSIRKK-RUZDIDTESA-N 492.641 5.633 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(C)cc1 223409622 RGCUTAZNLZFOTK-SANMLTNESA-N 478.633 5.144 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)ccc2Cl)cc1 223428231 TUBMGPGWMBXXPT-IBGZPJMESA-N 471.022 5.865 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 223562328 HFKGQQLFKJKBKN-LJQANCHMSA-N 451.032 5.176 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 223657999 FGCHBTIDKZRKII-AJTFRIOCSA-N 460.593 5.313 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223752520 APRXFIRIXBGDSK-IADCTJSHSA-N 488.647 5.876 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 223818220 OYRIDBZCUURDCC-OAQYLSRUSA-N 465.421 5.404 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 223919780 BFYSDGQFJMYPID-GFCCVEGCSA-N 462.204 5.396 0 40 JKAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1COc1ccccc1C 224097974 SFNNBMNZXFWGJE-UHFFFAOYSA-N 473.310 5.440 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)o1 224189987 KAPSCCIZRAPYIP-BJKOFHAPSA-N 455.539 5.305 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224244384 BBGJELZHGJBKFL-SANMLTNESA-N 477.048 5.746 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1 224387166 VVODHTWFWUHNSH-SXOMAYOGSA-N 497.620 6.429 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 224390764 STNXJBXSRHNATC-OAQYLSRUSA-N 451.007 5.295 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 224453227 RRWFZMSCGXGCJM-AREMUKBSSA-N 495.038 5.967 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)c1 224544311 HHGTUIXZSDZHGS-BJKOFHAPSA-N 459.596 6.012 0 40 JKAB CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NC(C)(C)CC(C)(C)C)S1(=O)=O 224575709 SRYJYKIPARAYKQ-UHFFFAOYSA-N 475.054 5.600 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)cc1 224660963 MERSVUUQXAXJBE-SXOMAYOGSA-N 468.626 6.742 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 224674317 FFCHDWDUNKZHAS-KRWDZBQOSA-N 463.018 5.437 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 224704710 FHJBJJBJZACWHT-HSZRJFAPSA-N 461.071 5.461 0 40 JKAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 224790457 CLECYMYNWZGBTR-UHFFFAOYSA-N 460.449 5.118 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)c1 224851278 RNUMQSHOFKNVPM-LOSJGSFVSA-N 492.000 6.189 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)c1 224917279 WIUUKXKDKAZQFU-RPBOFIJWSA-N 487.556 5.753 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224929769 ORCREMOFQSXOGZ-SANMLTNESA-N 463.021 5.356 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224929812 ORCREMOFQSXOGZ-AREMUKBSSA-N 463.021 5.356 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224951714 LTABMQRAANHAGM-UHFFFAOYSA-N 488.168 7.330 0 40 JKAB Cc1cccc(CSc2nnc(NC(=O)c3ccc(C)cc3I)s2)c1 225032374 VKUSIJDUFAIVJL-UHFFFAOYSA-N 481.384 5.304 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225301229 KQQLHTHQXYOFRE-IRXDYDNUSA-N 499.866 6.138 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1Cl 225341239 MUPLCINABBRTFT-MHZLTWQESA-N 477.048 5.747 0 40 JKAB COc1ccccc1Cn1c(SCc2nc(-c3ccccc3Cl)no2)nc2ccccc2c1=O 225531185 DKMHSKWIJQGKSE-UHFFFAOYSA-N 490.972 5.449 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1 225572077 DGOYWWDHLWTFEB-ULURBUQBSA-N 466.606 6.042 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 225609249 ASHGDTFNWPOIIF-QGZVFWFLSA-N 467.462 5.559 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)c1 225654419 VRORXSBRCZSROP-RRPNLBNLSA-N 482.609 5.651 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 225720995 KLNABXJVWBGERA-VGOFRKELSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 225724283 GRBSYFPJTRLYNB-HRAATJIYSA-N 467.462 5.808 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c1C 225797627 VTEWRQLXOYQUBZ-UHFFFAOYSA-N 458.992 5.182 0 40 JKAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)N(Cc1ccccc1)Cc1ccccc1 225832528 BLTZRDGIAXBRTK-UHFFFAOYSA-N 473.576 6.565 0 40 JKAB CC(C)OC(=O)c1ccc(Nc2nc3ccccc3nc2Nc2ccc(C(=O)OC(C)C)cc2)cc1 226864435 RJTGJQWFRQDCGP-UHFFFAOYSA-N 484.556 6.247 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(Oc3ccccc3)cc2)cc1 251270450 KZYARRDIEDCUIW-BERHBOFZSA-N 490.625 5.287 0 40 JKAB Cc1ccc(N=C/C=C(/Nc2ccc(C)c(Cl)c2)c2ccc(Br)cc2)cc1Cl 254347597 FVSQSVSAGLPZSJ-HBOWQFNRSA-N 474.229 8.228 0 40 JKAB COc1cccc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)CC2)c1 257216501 CUTJNVSIIMOJOB-UHFFFAOYSA-N 485.024 5.053 0 40 JKAB CCN(C(=O)C1(c2ccccc2)CCCCC1)[C@@H]1C[C@H](c2ccccc2)OC2(CCNCC2)C1 257278257 OBNKQYJOQKUUAE-KAYWLYCHSA-N 460.662 5.780 0 40 JKAB CCOc1cc(COc2c(Br)cc(C(=O)O)cc2OC)ccc1OCc1ccccc1 408540718 VJTLCMOGMDPWCG-UHFFFAOYSA-N 487.346 5.713 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1NC(=O)c1ccccc1F 408556511 DGESESWNVIMBPS-UHFFFAOYSA-N 496.604 5.120 0 40 JKAB O=C1CS[C@H](c2c(OCc3ccccc3F)ccc3ccccc23)N1c1ccc(Cl)cc1 408559439 VNTITYSTYYIKNO-AREMUKBSSA-N 463.961 6.990 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408641358 KAYUNMZLXFTKFO-LJQANCHMSA-N 491.374 6.931 0 40 JKAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408644224 SCFNNVTWAIFYQD-INIZCTEOSA-N 499.792 6.195 0 40 JKAB Cc1cc(NC(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c(C)cc1Br 408646570 PSTPWGPZPBVHHP-GFCCVEGCSA-N 475.166 5.322 0 40 JKAB COc1ccc(C(=O)C[C@H](c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408689795 ZCGZNBOBRVKGPJ-HSZRJFAPSA-N 463.382 6.098 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(Cl)cc2)c(C)c1 408694565 KKDJCKIVRGADDR-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1 408751097 WKEZAAOYXLBZPH-ROUUACIJSA-N 479.627 5.324 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 408780514 COQDYOJJFVXVQR-QHCPKHFHSA-N 456.489 5.732 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccccc1Cl 408810268 KFJYZVUQHZSUMO-HAHDFKILSA-N 465.958 6.559 0 40 JKAB O=Cc1cc(Br)c(OCc2ccc(Br)cc2)c(I)c1 408857127 MYHAMHSRJXMERG-UHFFFAOYSA-N 495.936 5.208 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(C)cc3)N2[C@@H]1c1ccc(OC)cc1OC 408992195 SIQDBKZEDUNQCY-HSZRJFAPSA-N 450.560 5.307 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409062425 URSUNCJGWKXMJB-HSZRJFAPSA-N 479.650 5.081 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O 409066560 LPAOCBSMOIGIRI-PTZPRWATSA-N 470.550 5.441 0 40 JKAB CCCc1sc2nc(SCc3cccc4ccccc34)n(-c3ccc(OC)cc3)c(=O)c2c1C 409114194 GHUZLPFTFNWTNF-UHFFFAOYSA-N 486.662 7.162 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 409174064 REZIMTNZAVYTJL-IBGZPJMESA-N 454.617 5.532 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c(Br)cc1O 409361099 PZXCDICLHDKGMX-LSCVHKIXSA-N 496.766 5.126 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2CC)cc1 409361856 RCJKQQKVXZPQQI-UHFFFAOYSA-N 493.658 5.602 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(CSCc2ccc(Cl)cc2Cl)n1C 409365377 ZVOBMOGQVAGZBD-UHFFFAOYSA-N 467.447 5.595 0 40 JKAB O=C(N1CCC[C@H](c2nnc3n2CCCCC3)C1)C1(c2cccc(C(F)(F)F)c2)CCCC1 515883923 HKJUAYBSMCUXLK-SFHVURJKSA-N 460.544 5.241 0 40 JKAB CC(C)N1CCOc2ccccc2CCCCC2(CCN(Cc3cccc(F)c3)CC2)C1=O 643563778 UREUGPFPNFWARJ-UHFFFAOYSA-N 452.614 5.450 0 40 JKAB C(=C/c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1)\c1ccccc1 2382214962 BJYNJHLJBCSZEQ-QURGRASLSA-N 474.607 9.044 0 40 JKAB Cn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1Cl 687665 DHPSMGJXOWVIIA-UHFFFAOYSA-N 487.865 5.940 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3C)[C@@H]2c2ccccc2OC)cc1 720732 OBGZGQXZAIQABT-ZEQRLZLVSA-N 465.933 5.369 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2ccccc2c1)c1ccc(Cl)cc1 728465 KSSSTCBGGJYWJG-UHFFFAOYSA-N 460.946 5.981 0 40 JKAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc(Br)cc3)C[C@@H]21 861707 JMBQVJAYKOJXCM-FQEVSTJZSA-N 463.331 5.692 0 40 JKAB biogenic COc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 875383 JTEYFBGJSZHMGR-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB Cc1ccc(C(=O)CSc2nc(C)cc(SCC(=O)Nc3ccc(C)cc3C)n2)cc1 899988 NXHUEKVTDIDFJE-UHFFFAOYSA-N 451.617 5.416 0 40 JKAB COc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 907823 AEJBGMJFSBDVMG-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB Cc1nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2c(=O)n1Cc1cccc(Cl)c1 930706 OPNCCSHNWKSCIX-UHFFFAOYSA-N 453.329 5.704 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4OC)cc3s2)cc1 1059847 SIIUMQJICKSRJE-UHFFFAOYSA-N 477.611 5.850 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccnc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 1336191 LZYMJPBQYKTYAM-XMMPIXPASA-N 451.567 5.048 0 40 JKAB Cc1ccc2c(c1)ncn2C1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 1380380 LHNCWETVWRISSC-UHFFFAOYSA-N 450.892 5.293 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2c1 1863054 ULGZTXUKYLKYLU-KRWDZBQOSA-N 461.005 8.212 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2C(=O)OC)C1 2092815 UUPVIYVABDJRPH-AYAUWGRQSA-N 455.576 5.456 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3ccc(Br)cc3)cc12 2107264 ZSFPQQHDKOMVOG-UHFFFAOYSA-N 481.342 6.627 0 40 JKAB aggregator,biogenic CCOc1cc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 2223219 WKKMWNBHCXPYIT-DEOSSOPVSA-N 473.500 5.399 0 40 JKAB CCCCc1nc2sc3c(SCC(=O)Nc4ccccc4OC)ncnc3c2c2c1CCC2 2289701 FDIVEVPYZNZEOK-UHFFFAOYSA-N 478.643 5.810 0 40 JKAB Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N2CCCCC2)cc1 2311982 GYDVBQMEGBLYKT-HAVVHWLPSA-N 493.401 5.801 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(OC)cc1 2341560 DZHUJBBRFNWNBQ-UHFFFAOYSA-N 474.586 5.148 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2450165 JMSZZWULQPSDPT-UHFFFAOYSA-N 482.480 8.139 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 2450987 IFYPOOSRODPKBS-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CCCC(CCC)C(=O)O[C@@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2N=C1O 2590494 DPRVOWRREADFTQ-QFIPXVFZSA-N 491.813 6.627 0 40 JKAB COc1ccc(-n2c(SCc3cc(Cl)cc4c3OCOC4)nnc2-c2cccc(OC)c2)cc1 2650416 AVQVJSPZPWFKMZ-UHFFFAOYSA-N 495.988 5.764 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2F)c1 2715922 APQSOWADYQZQQT-UHFFFAOYSA-N 473.529 5.619 0 40 JKAB COc1cccc(NC(=S)N2CCc3cc(OC)c(OC)cc3[C@H]2COc2ccccc2OC)c1 2717713 MUXCGQLJVOTHMQ-JOCHJYFZSA-N 494.613 5.096 0 40 JKAB O=C(c1ccccc1Br)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1 2756152 HREMJODCIVNZHO-HSZRJFAPSA-N 465.778 6.372 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4Cl)cc3N2)cc1 3010956 XEBREBJTDNDQJT-MAUKXSAKSA-N 485.293 6.111 0 40 JKAB O=C(/C=C/c1ccccc1)N[C@H](Oc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3018996 XGXHZHKFQDKXDD-FYCOFBDGSA-N 473.998 6.552 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cccc(Oc3ccccc3)c1)CC2 3225986 RYXJXZJDOMUOAC-MHZLTWQESA-N 471.578 6.346 0 40 JKAB Cc1ccc(C(=O)COc2cc3oc(=O)cc(C)c3cc2OCC(=O)c2ccc(C)c(C)c2)cc1C 3231288 SJSCSPNTMFGKSC-UHFFFAOYSA-N 484.548 5.859 0 40 JKAB COc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2cc(C)ccc2C)CCC4)c1 3259032 YHDIVHCQRCMYDM-UHFFFAOYSA-N 491.638 5.292 0 40 JKAB CCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 3276101 NJFPQIBVXQLDPS-UHFFFAOYSA-N 457.592 6.187 0 40 JKAB CCCN(CC1CC1)C(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1 3295366 SGWSNEVRMIHLBA-DEDYPNTBSA-N 489.544 5.007 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(C)n1CCC(C)C 3297419 KWRRZEHMXHLJQO-UHFFFAOYSA-N 470.642 6.645 0 40 JKAB Cc1cccc(Nc2nnc(S[C@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)s2)c1C 3300852 UVRJZKZNAFKRDC-OAHLLOKOSA-N 467.645 6.141 0 40 JKAB CCN(CC)c1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccccc4F)c(C)oc3c2)cc1 3306051 ADGLGCLWINLUQN-UHFFFAOYSA-N 490.531 5.897 0 40 JKAB CCCCOc1ccc(-n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1 3310986 PLTCDXPTEWABMH-UHFFFAOYSA-N 465.557 5.265 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C(F)(F)F)cc1C 3327158 DDALAUFELHCCPE-UHFFFAOYSA-N 482.527 6.305 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCCC2 3334357 DASZQWIUYOXCOV-QGZVFWFLSA-N 477.582 5.655 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(C)n1C[C@@H]1COc2ccccc2O1 3346578 DMJGWZLUEZKFHS-LJQANCHMSA-N 479.533 5.109 0 40 JKAB CCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccc(CC)cc3)cs2)cc1OCC 3395926 HYJYKGWCPPXEIV-INIZCTEOSA-N 468.575 5.354 0 40 JKAB O=C(Cc1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)c(Cl)c1 3672002 JSLOYAHUQIESHS-UHFFFAOYSA-N 458.238 7.125 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1cccc(-n2cccc2)c1 4124742 KSNJJRPEURIFGY-MHZLTWQESA-N 491.374 5.792 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1 6300956 FOPRYLGCFXGOLF-RUZDIDTESA-N 474.653 5.382 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(Cl)cc23)c(OC)c1 6924563 SDRBMFOHBGBJAA-UHFFFAOYSA-N 465.962 5.698 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 8424571 NPRJKOQNGBGLES-UHFFFAOYSA-N 458.443 6.334 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(CC(C)C)cc1 8455886 TWPDCEJRGGNGBO-VQTJNVASSA-N 471.619 5.928 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1F)c1ccc(Cl)cc1Cl 8810546 UXZBJSOROBVKHY-UHFFFAOYSA-N 475.275 5.464 0 40 JKAB CCOC(=O)C1=C(CSc2ccc(Br)cc2)NC(=O)N[C@@H]1c1cc(C)ccc1C 8815831 LAZZBALFNMYKEE-HXUWFJFHSA-N 475.408 5.029 0 40 JKAB CC(C)CC(=O)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1 8831841 NBTCFRUDSMAVIG-UHFFFAOYSA-N 468.214 6.473 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)cc3n2)cc1 8832904 HZBVJOMYYLURIU-UHFFFAOYSA-N 493.592 5.435 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)ccc1NC(=O)c1ccccc1 8832959 BJRWRQVMVDRZIE-UHFFFAOYSA-N 495.604 5.953 0 40 JKAB CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 9064617 FSSODAJVSMNNGB-GFCCVEGCSA-N 463.386 6.599 0 40 JKAB Cc1ccc(SCCNC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1 9250446 URRZMZPDFRAOST-UHFFFAOYSA-N 480.655 5.203 0 40 JKAB O=C(Nc1c(F)cc(F)cc1Br)c1cc(-c2cccs2)nn1-c1ccccc1 9255182 BFAWLWFKUYECCZ-UHFFFAOYSA-N 460.303 5.894 0 40 JKAB CCCCn1c(SCCC(=O)Nc2ccc(N3CCCC3=O)cc2)nc2sc(C)c(C)c2c1=O 9256007 KAOWMPFAVGTNMY-UHFFFAOYSA-N 498.674 5.123 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3sc4c(c23)CC(C)(C)OC4)cc1 9272652 LYJRYKQLARGHRQ-UHFFFAOYSA-N 475.639 6.249 0 40 JKAB CCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(Cl)cc3)c3ccccc23)cc1 9394806 VZUUGBZBDRWGRW-UHFFFAOYSA-N 492.044 6.018 0 40 JKAB Cc1c(C(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)oc2cc(Br)ccc12 9431917 OGEDRCRPVYXOEI-UHFFFAOYSA-N 458.739 6.593 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 9432217 VZOIPNUERYGHBI-LOSJGSFVSA-N 498.608 5.182 0 40 JKAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3cccc(-c4csc(C)n4)c3)cc2)c1 9478200 MISCIXTYYGHDOI-UHFFFAOYSA-N 473.554 5.397 0 40 JKAB CN(C(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCCCC1 9539973 CNYDLIMLJKENOV-UHFFFAOYSA-N 466.525 5.721 0 40 JKAB Cc1cc(S(=O)(=O)[C@H](CNC(=O)c2ccc(-c3ccccc3)cc2)c2ccco2)ccc1F 9569368 BMMSSZMKRUXPSB-RUZDIDTESA-N 463.530 5.339 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl 9599219 ZMFULAVZCULXFN-UHFFFAOYSA-N 480.848 6.880 0 40 JKAB CC[C@@]1(C)N=C(SCC(=O)Nc2ccc(F)c(Cl)c2)C(c2ccc(Br)cc2)=N1 9599355 RLWJXNROZTZGDW-HXUWFJFHSA-N 482.806 5.941 0 40 JKAB COc1ccccc1-n1cnnc1SCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 9646399 WGNZTGGIVCXMLW-NRFANRHFSA-N 474.611 5.248 0 40 JKAB O=C(NC1CC1)[C@@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)c1ccccc1 9647019 VPIVKHNSVUEMHA-DEOSSOPVSA-N 458.562 5.109 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N[C@H](c3ccc4c(c3)OCCCO4)C(C)C)o2)cc1C 9788790 KFHWSKKZPGBMHJ-QHCPKHFHSA-N 467.591 5.120 0 40 JKAB COc1ccccc1N1CCN(c2nc3c(-c4cccc(C)c4)nnn3c3ccc(Cl)cc23)CC1 9858919 SMSRXQMQOWVMRC-UHFFFAOYSA-N 484.991 5.242 0 40 JKAB Cc1nc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c2cc(-c3ccccc3)sc2n1 9995869 YCWKNDBADADGQW-UHFFFAOYSA-N 462.600 5.206 0 40 JKAB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2cc(Cl)ccc21 10059529 WAAQCNPYOADVPW-JOCHJYFZSA-N 490.806 5.480 0 40 JKAB O=C(CSCc1ccccc1)Nc1cccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c1 10060537 LNERHRFMJJDFCJ-UHFFFAOYSA-N 477.589 6.333 0 40 JKAB O=C(c1ccccn1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 12285425 NTNGQELQUNURAO-GMKDEDGOSA-N 462.380 6.825 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2ccco2)cc1 12479511 BLTJHEXEDNYQTI-AREMUKBSSA-N 478.564 5.650 0 40 JKAB Cc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(Br)cc32)cc1 12486527 ZVLNEEDSNHVSAP-UHFFFAOYSA-N 469.180 5.954 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)[nH]2)c1C 12538932 OAYGRGGQCWTYSV-UHFFFAOYSA-N 457.599 6.483 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CSc1nnc(-c3ccccc3)o1)CC2 12751223 LYJXYGBKHLYBLK-RUZDIDTESA-N 487.581 5.020 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCc2ncc(-c3ccc(Cl)cc3)o2)cc1 12824239 YSMAEDAETMRUKM-QZTJIDSGSA-N 482.964 5.520 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccnn1Cc1cccc(Cl)c1Cl 12944666 UURDEUKEFCKPKZ-HXUWFJFHSA-N 455.345 5.141 0 40 JKAB Cc1oc(-c2ccccc2)nc1CSCC(=O)Nc1ccc(Br)cc1Br 13018191 UHJFDKRHJVIKOA-UHFFFAOYSA-N 496.224 6.047 0 40 JKAB Clc1ccc2c(c1)C1=C([C@@H](c3ccncc3)O2)[C@@H](c2ccc(Br)cc2)N2NC=NC2=N1 13122501 JXUBIVPIZLNBAS-FGZHOGPDSA-N 492.764 5.302 0 40 JKAB aggregator CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccccc2OC)cc1 13134135 LQAFIHMUOOOTQM-UHFFFAOYSA-N 488.613 5.689 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13134518 HOLFOCUCCOPCPK-CYBMUJFWSA-N 492.910 6.319 0 40 JKAB CC(C)c1ccc(Oc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 13150283 UKCAAGXWKLMSAF-UHFFFAOYSA-N 453.951 6.000 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1 13498294 KLEBPQVKQWCDJR-MHZLTWQESA-N 476.642 5.437 0 40 JKAB COc1ccc(C2=C/C(=C3/N=C(c4ccco4)OC3=O)c3cc(Br)ccc3O2)cc1 13606923 AJLDNWNKAUWBJR-FXBPSFAMSA-N 464.271 5.199 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(OCc2ccccc2Cl)cc1 13687666 XTPFAHGBAWAMOE-UHFFFAOYSA-N 480.844 6.889 0 40 JKAB O=c1n(Cc2ccc(Br)cc2)c2sc3c(c2c2nc(-c4ccco4)nn12)CCCC3 13733840 YJZAUBLZIGRDIH-UHFFFAOYSA-N 481.375 5.055 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)COc4cccc(C)c4C)c3)nc2c1 13844336 BNYHFDYVTHLOQK-UHFFFAOYSA-N 479.989 5.965 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 14257327 GALMJVRQHWVEKX-UHFFFAOYSA-N 465.588 5.350 0 40 JKAB O=C1c2ccccc2C(=O)N1CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 14357459 GHEHZDDMUSPSRL-UHFFFAOYSA-N 467.472 5.449 0 40 JKAB COc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)cc(Br)c1OC 15016762 JTNIVGTUHMLCRL-VGOFRKELSA-N 471.376 5.770 0 40 JKAB CCOC(=O)c1c(C)n(C2CCCCC2)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc12 15019015 WZBVLOXURKUSOX-UHFFFAOYSA-N 459.508 7.229 0 40 JKAB Cc1nc2cc(NC(=O)c3cc(S(=O)(=O)Nc4ccccc4F)c(Cl)cc3Cl)ccc2o1 15541720 JBPKSZLZIMMHHV-UHFFFAOYSA-N 494.331 5.635 0 40 JKAB COc1ccc(C[C@@H](NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)c2ccc(OC)cc2)cc1 15612834 NCQKJKICYQOJDA-IZLXSDGUSA-N 470.569 5.068 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c1OCc1cccc(C(=O)O)c1 15945135 HEMUMUJZANBKOE-KGENOOAVSA-N 461.495 5.213 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16000890 JCSQTDORHUSMTI-QUMGSSFMSA-N 476.557 5.300 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)S2)cc1 16161918 YSUSHNYQFGJYDC-IBYCJETLSA-N 460.555 5.126 0 40 JKAB CCCCOc1ccc([C@H](CC(=O)c2ccccc2)Nc2ccc(Br)cc2)cc1 16639253 OGMXWXSWIYMXAO-DEOSSOPVSA-N 452.392 7.054 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2Cl)CC1 16681529 IQEVDQLZPZXAEX-UHFFFAOYSA-N 457.199 5.150 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(SCc4c(F)cccc4Cl)ncnc32)c1 16757712 NKMGPKZKLFIDOU-UHFFFAOYSA-N 459.977 7.481 0 40 JKAB COc1ccc([C@@H]2CCCN2Cn2nc(-c3ccccc3F)n(C3CC3)c2=S)c(OC)c1 16874387 WWTODTXVDBFUAH-NRFANRHFSA-N 454.571 5.367 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(Cl)cc3)c(=O)[nH]2)cc1 17042105 UGSNLHIESBQDIZ-UHFFFAOYSA-N 475.020 5.197 0 40 JKAB COc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)ccc1OC(=O)c1ccccc1 17085934 NUHARSAOPVLPPR-KOSHJBKYSA-N 490.625 5.981 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)C(=O)NCCCOC23CC4CC(CC(C4)C2)C3)c2ccccc21 19626871 GNEGJGWZAWIFDL-UHFFFAOYSA-N 470.613 5.520 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)cc1 20045714 PFOYSCMSXOVGLL-UHFFFAOYSA-N 462.398 6.323 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2ccc(C)c(Cl)c2)cc1 20107588 PWCGLYHHCMQZDK-UHFFFAOYSA-N 491.440 5.464 0 40 JKAB O=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(Cl)cc1Cl 20152064 UIVMTZUETUGTNU-UHFFFAOYSA-N 455.750 5.526 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20405553 JHUVHAANGXSBSY-UHFFFAOYSA-N 485.293 5.333 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@H](C)c3cc(C)ccc3C)c2)cc1 20494261 LZHSDFPWUXSMTR-GOSISDBHSA-N 456.995 5.557 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2Cl)CC1 20528974 GDGXMZKXTVSSMM-UHFFFAOYSA-N 490.456 6.155 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)cc4C)sc3c2)cc1 20895002 ZULMAMQQQRQRMT-UHFFFAOYSA-N 461.612 6.205 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 21580675 XHWMWJDFVSACEH-UHFFFAOYSA-N 488.341 6.513 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)COc1ccc(C2CCCCC2)cc1 21580751 FFQSQCFYZIHCSQ-UHFFFAOYSA-N 455.558 6.304 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22320514 GVUVZYMOZTYSSQ-DEOSSOPVSA-N 487.021 5.120 0 40 JKAB CC(C(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)(c1ccccc1)c1ccccc1 22705197 UPNQNFKYSKRIBB-UHFFFAOYSA-N 469.009 7.561 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3ccc(C)cc3)c(Br)c2-c2ccc(C)cc2)cc1 22711316 RKXYTEDKUMYUHL-UHFFFAOYSA-N 475.386 6.431 0 40 JKAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C 22749902 DHVPRKJHXNPHFA-SFHVURJKSA-N 457.386 5.678 0 40 JKAB O[C@@H](COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCN(c2ccc(F)cc2)CC1 25329371 XUCRALLSADLLLJ-RUZDIDTESA-N 489.418 5.422 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](Nc2cccc(C(F)(F)F)c2)c2ccccc2)c1C 26770801 XMPBQBAXJCLYRC-DEOSSOPVSA-N 480.555 7.838 0 40 JKAB COc1ccc(CN(C(=O)c2oc3ccc(Br)cc3c2C)c2ccccn2)cc1 27992092 XASRRYSRDAKHNI-UHFFFAOYSA-N 451.320 5.754 0 40 JKAB Cc1cc(C)c2oc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCCCC3)cc(=O)c2c1 28402790 GPEMMCPLJXLZSV-DEOSSOPVSA-N 460.618 5.664 0 40 JKAB O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)c1cccc(Br)c1 32126229 WPYBHFKWQOIAON-UHFFFAOYSA-N 461.193 5.492 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)c1 32126958 CZQQEIZEJDBYBA-UHFFFAOYSA-N 454.404 5.909 0 40 JKAB Cc1ccc(-c2nc(CSc3nc(O)c4c(n3)CCN(Cc3ccccc3)C4)c(C)o2)cc1 33287186 UVUVYDUAPLKGEO-UHFFFAOYSA-N 458.587 5.305 0 40 JKAB CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1cccc2ccccc12 33642838 LVVDLTOFCBSDCU-UHFFFAOYSA-N 496.676 6.311 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 34657334 JDSDVBUPARSYDD-JXHRLWIKSA-N 450.604 5.482 0 40 JKAB CC(=O)c1sc(NP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)nc1-c1ccccc1 34848267 CBSIEKIDCOWXHK-UHFFFAOYSA-N 484.517 7.730 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2c3ccccc3C[C@H]2C)cc1 35088704 UOEMWVSJZUEONO-DFXYEROKSA-N 475.592 5.977 0 40 JKAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3Cl)c(=O)c21)Nc1ccc(F)c(Cl)c1 35399739 SBMWOFDVHQVFJM-UHFFFAOYSA-N 495.341 5.484 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN12 36047516 DBRDPZKOPDEUAT-WNJJXGMVSA-N 464.952 6.760 0 40 JKAB CN(Cc1ccccc1)c1nc(=O)n(-c2nc(-c3ccccc3)oc2-c2ccccc2)cc1Cl 58161671 IRGRLBVEGGIAEK-UHFFFAOYSA-N 468.944 5.844 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc2ccccc2c1 59557267 MDTXGNHBJGRNJC-UHFFFAOYSA-N 455.989 6.068 0 40 JKAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(Cl)c5)oc4C)ccn3n2)cc1 64977359 YDJWAJWZRUPOIY-UHFFFAOYSA-N 488.975 6.007 0 40 JKAB CC(C)(C)OC(=O)N(c1ccccc1)c1ncccc1[C@H]1CCCCN1C(=O)OC(C)(C)C 72215890 BSFHTRSGQYKZFL-OAQYLSRUSA-N 453.583 6.617 0 40 JKAB Cc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2ccc(Cl)cc2)cc1Cl 89643367 LXVPMLXYDMNULF-UHFFFAOYSA-N 494.407 6.892 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1ccco1 100429276 RHXKHWNXNOYWAQ-KPURRNSFSA-N 460.533 7.144 0 40 JKAB CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c1O 101151209 WPROLIAXVJPKCX-XBPZWBIKSA-N 492.612 6.959 0 40 JKAB biogenic O=C1[C@]2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)[C@]1(c1ccccc1)[C@H]1CC=C[C@@H]12 104132564 UTFPROYOHCEJMO-DTBJPNGVSA-N 450.581 7.262 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 106021317 DXYSLCLFTXGKBW-HWXYTADMSA-N 485.005 5.359 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O 106721251 JERLXGCQFJGHOK-UCQKPKSFSA-N 486.420 7.562 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OC(=O)c5ccccc5)CC[C@H]4[C@@H]3C(=O)C[C@H]2C1 118914847 BRNCZORGZCWDRZ-RMPCHVHZSA-N 452.591 5.365 0 40 JKAB O=C1S/C(=C/c2cccc(OCCOc3ccccc3)c2)C(=O)N1Cc1ccccc1Cl 214080662 IKTISAHUFRUUBQ-XQNSMLJCSA-N 465.958 6.034 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 223010222 FKKKVABLBGTBQN-KRWDZBQOSA-N 495.447 5.493 0 40 JKAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)c1 223181550 WORCIGNZYNANLE-OAHLLOKOSA-N 451.394 5.100 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 223261065 ZHKKQPATORCQOU-UFHPHHKVSA-N 488.697 5.783 0 40 JKAB O=C(NCc1ccccn1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223362900 IWMUPDYVVUFMSM-MUUNZHRXSA-N 483.999 5.364 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223400184 FLSAJSUZLPPHLF-RPWUZVMVSA-N 455.539 5.213 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1 223404527 NIFUIVHZFFHLFU-IRPSRAIASA-N 486.656 5.709 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)ccc2Cl)cc1 223428289 TUBMGPGWMBXXPT-LJQANCHMSA-N 471.022 5.865 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 223493755 VWBUIDHTGRVTKM-QFIPXVFZSA-N 493.475 6.218 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 223533127 PSYJTTYSYKFMSB-XMMPIXPASA-N 491.503 6.772 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 223538599 LBYIQEPZTFBMPE-JOCHJYFZSA-N 493.475 6.218 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 223770106 XTNAOLZKKCGUKD-LJAQVGFWSA-N 486.656 5.527 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 223790488 DWEGDOYZHOSHFH-RPBOFIJWSA-N 475.017 6.102 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)ccc1NC(=O)C(C)C 224086760 ADYMVWJSRQMQJF-IZZNHLLZSA-N 487.673 6.078 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 224196577 SBYNVEBKWPICQT-XMMPIXPASA-N 482.983 5.024 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccc(C)c(C)c1 224295317 RFADECQTEMFSNJ-UHFFFAOYSA-N 469.606 7.295 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1 224319366 MSDWTNRDZMAOJH-NDEPHWFRSA-N 490.619 5.494 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 224336330 RFQMZEXFQLTNGB-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1 224408504 SFTRAMPEVHWTNC-QHCPKHFHSA-N 493.431 5.247 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224473486 ZFKLWPXJHKZMCQ-ZEQRLZLVSA-N 460.990 5.711 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1 224489616 PEJWMPROIHRYJY-BJKOFHAPSA-N 489.442 6.120 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 224580328 AFURREMPCVOPFD-XMMPIXPASA-N 459.030 5.387 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 224582896 APXBVQLQUSNNET-HSZRJFAPSA-N 459.030 5.224 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 224611654 NTKXNVUGAHMPIL-GOTSBHOMSA-N 480.515 5.774 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NCC(C)C)cc1OCC 224659338 OZJHOGVVIJOYON-VWLOTQADSA-N 482.665 5.305 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1C 224780598 FTKWUTFVFMHILU-LJAQVGFWSA-N 468.641 5.545 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)c1 224828089 DSIBAIZZXGUYNX-MOPGFXCFSA-N 476.421 5.100 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224892806 GFDBXUUZURFEHC-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 224910293 TYFROIFKXAKPSK-HNNXBMFYSA-N 471.425 5.309 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 225248381 VMFMGYFOZGJBDB-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 225262811 GSLCKSTVEGKVNF-MUUNZHRXSA-N 488.697 5.785 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)N[C@@H](C)CC)cc1 225272384 GXVOICJFBSAEOH-DLBZAZTESA-N 465.421 5.267 0 40 JKAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC2CCCC2)cc1 225366344 TUMPMDWUEFJBOE-RPBOFIJWSA-N 462.619 5.028 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 225505658 PFTIDPBOWJSFIH-AREMUKBSSA-N 481.011 5.578 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225570610 CZGPXGUKAGJTBM-IBGZPJMESA-N 492.019 5.176 0 40 JKAB CCCCOc1c(C)cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C 225583247 NTGFANQMMIOISE-UHFFFAOYSA-N 450.406 6.476 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 225590317 NJBQLGNWGFARJE-AREMUKBSSA-N 460.643 5.004 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 225599530 WOPSSFUGWQYVJN-JPYJTQIMSA-N 492.019 5.176 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 225610800 QVZIYMKUKPFHPI-FDDCHVKYSA-N 495.516 6.588 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225666939 ARLIYSQJHQPOCH-VFNWGFHPSA-N 453.385 5.397 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1 225674414 FCBVBVHKSLMHES-SXOMAYOGSA-N 498.608 5.352 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 225692258 BOUAIVDZGCHNEZ-MRXNPFEDSA-N 485.452 5.555 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 225722242 DTTWQBJBVCBMAW-YCRPNKLZSA-N 453.385 5.397 0 40 JKAB Cc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225986477 PYCPYKSWENUWJT-GOSISDBHSA-N 472.102 5.863 0 40 JKAB O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257218532 DDMGPZPOYRPDBY-OAQYLSRUSA-N 451.885 5.690 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCC2(CC1)C[C@H](Oc1ccccc1)CO2 257300425 RUEPPGVSFXCAAZ-SANMLTNESA-N 461.533 5.247 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)c(C)c1 408561850 WAOMQLWMKJGWFP-QFIPXVFZSA-N 494.682 5.802 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)Cc2cccc(C)c2)cc1 408609187 MCFWYVSNZIRZTO-UHFFFAOYSA-N 498.648 5.400 0 40 JKAB COc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OCc1ccccc1Cl 408614164 ZFTKXCXRDMCNDM-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 408614713 GSMOPLZGCQAMKO-GOSISDBHSA-N 491.440 5.326 0 40 JKAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)S(C)(=O)=O)cc1 408627376 ZTIXGKUADSPZDX-SFHVURJKSA-N 479.602 5.006 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 408674751 CCFOVKDDQJZISO-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 408678295 FBNPUDABDUVHDY-OAHLLOKOSA-N 479.385 5.509 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cccc(C)c3C)nc2-c2ccc(Br)cc2)cc1 408698410 NNQPHYHVYJKBDW-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(Cl)c3)n2)c1 408699902 WWSDQDDAPIWPEA-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409013301 UIGBCGAMGGZHRQ-UZPSYVQNSA-N 480.369 5.560 0 40 JKAB COC(=O)C(=Cc1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl)C(=O)OC 409050165 ZRHLGCLQFKJBGR-UHFFFAOYSA-N 464.128 5.609 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409057338 KPFFHZCJIHBQPZ-QHCPKHFHSA-N 479.650 5.081 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1Cc1ccccc1F 409068969 TVHROZSRMLZDOJ-CIAFOILYSA-N 499.311 5.399 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(I)c1OCc1ccc(F)cc1 409114426 JNTCIGXWGYNQGX-UHFFFAOYSA-N 491.344 6.247 0 40 JKAB CCOc1cc(CNc2ccccc2C)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409121507 YEZLBCNAJZKHFX-UHFFFAOYSA-N 490.419 5.844 0 40 JKAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1 409218900 XYLNVWPCKVWQLO-LZYBPNLTSA-N 465.756 5.086 0 40 JKAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 409250009 KXYVJXSTKADDIR-UHFFFAOYSA-N 469.434 5.375 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409338186 FLWCPYXZCKANRU-UHFFFAOYSA-N 452.624 5.656 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2ccccc2F)c(OCC)c1 409370746 CXTONOQYLVKLHP-AREMUKBSSA-N 490.531 5.132 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)c1 409379687 YJXSLIHRSNPLGY-UHFFFAOYSA-N 488.565 5.606 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCn4ccnc4C(C)C)cc3)CC2)cc1 585278960 BELWRLSLDMLVPW-GDLZYMKVSA-N 477.649 5.190 0 40 JKAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)CCC2CCCC2)Cc2ccccc21 643580410 XARNYINDXRFTBH-UHFFFAOYSA-N 476.665 5.030 0 40 JKAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)C3[C@H]4CCCC[C@H]34)Cc3ccccc31)N2Cc1ccccc1 643589392 RDJOPZIEWOCYCC-PUHABZHSSA-N 485.672 5.241 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 673994 WVUOILZWCFREAG-YPMHNXCESA-N 479.286 6.303 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 866997 USJAKYHNGIVAAA-NOXHYTERSA-N 458.887 5.739 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(Br)c1 902127 SBPIFSJRWRLOQG-UHFFFAOYSA-N 472.286 5.557 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 922002 KNURTQIVQKSLTH-AREMUKBSSA-N 462.615 5.523 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)Nc3ccccc3Cl)cc2c1 1327647 DRNAZGNHFAWUKS-UHFFFAOYSA-N 451.910 5.408 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)/C=C/c4ccccc4)ccc3c2=O)cc1 1929390 YCQAUOJMWMFNEU-VGOFMYFVSA-N 482.410 6.232 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4cccc5c(Br)cccc45)c3)nc2c1 2050818 FOXWUZLPPWZYJN-QGZVFWFLSA-N 499.408 8.176 0 40 JKAB CCOc1ccc(/N=c2\cc(-c3ccc(O)c(OC)c3)cc(OCC)c3c(C)oc(C)c23)cc1 2110119 BLFSBANDASSNQJ-BYNJWEBRSA-N 459.542 6.461 0 40 JKAB biogenic C=Cc1ccc(COc2ccc3c(=O)c(Oc4ccc(C(=O)OCCC)cc4)c(C)oc3c2)cc1 2152920 TVOMLCNDVPILDE-UHFFFAOYSA-N 470.521 6.683 0 40 JKAB biogenic Cc1ccc2nc(-c3ccc(NC(=O)CN4CCC(Cc5ccccc5)CC4)cc3)sc2c1 2195774 HYOGBCHEGOLXSK-UHFFFAOYSA-N 455.627 6.165 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc3ccccc23)c1 2242321 SMFWAHOGXDDADI-UHFFFAOYSA-N 497.580 5.231 0 40 JKAB COc1ccc(Cn2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 2263214 LKKVOFDJLMWPPK-UHFFFAOYSA-N 457.921 5.129 0 40 JKAB CCCCCOC(=O)c1c(NC(=O)c2ccccc2)n(-c2ccccc2)c2nc3ccccc3nc12 2277152 XGTLWUZJEQRGSM-UHFFFAOYSA-N 478.552 6.173 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H](Sc4ccccc4)c4ccccc4)cc3)sc2c1 2310620 FCHLXPBJSXFDTI-AREMUKBSSA-N 466.631 7.744 0 40 JKAB COC(=O)c1c(NC(=S)NC(=O)c2ccncc2)sc2c1CCCCCCCCCC2 2316513 REOPREPNNFNYNS-UHFFFAOYSA-N 459.637 5.276 0 40 JKAB C[C@@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)N[C@H]1CCCc2ccccc21 2641220 GHSPACGDBBSTSG-DYVFJYSZSA-N 470.019 6.279 0 40 JKAB CCCCNC(=O)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccc(OC)cc1 2677890 RHGLRQJCPNSKHU-JWGURIENSA-N 452.938 5.296 0 40 JKAB O=C(N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 2688011 TZTWDQOMZJSXRU-CQSZACIVSA-N 480.528 6.550 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccccc1F 2692274 KONWDVRIFLWOQX-UHFFFAOYSA-N 461.493 5.849 0 40 JKAB O=C(Nc1nccc(-c2ccc(OC(F)F)cc2)n1)c1ccc(COc2ccc(F)cc2F)o1 2791962 XTJUNOOYXLGIRO-UHFFFAOYSA-N 473.382 5.448 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1cccc(OC(=S)Nc2ccc(Br)cc2)c1 3079487 XTEKREQIXJAPBC-UHFFFAOYSA-N 477.383 6.630 0 40 JKAB CC(=O)c1c(-c2ccccc2)c(C(=O)c2ccc(Br)cc2)n2c1C[C@H](c1ccccc1)N=C2 3131456 JZALSULFHAACIO-HSZRJFAPSA-N 497.392 6.525 0 40 JKAB CCc1c(C)sc2nc(SCCOc3ccc(F)cc3)n(-c3ccc(OC)cc3C)c(=O)c12 3302391 NQDOEYSIRTVZTK-UHFFFAOYSA-N 484.618 5.945 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1ccc(Cl)cc1 3337790 UQMAYYRQLQZOQS-UHFFFAOYSA-N 456.354 5.423 0 40 JKAB CCOC(=O)[C@@H](CC)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OCC)cc1 3658783 BQDGINPYCJAACB-JOCHJYFZSA-N 461.587 5.920 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc2nc(SCC(=O)NC3CCCCC3)sc2c1 3666185 ZNDCTHNUCLANPI-SDNWHVSQSA-N 451.617 5.489 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)o2)cc1 8453016 UMQQFNBVGFTNKN-UHFFFAOYSA-N 460.533 7.266 0 40 JKAB CC(C)N1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(N)=O)C1 8683912 YSWJIZFYFFDCIY-UHFFFAOYSA-N 476.627 5.143 0 40 JKAB Clc1ccc2c(c1)[C@H]1CC(c3cccs3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 8717722 HWWKXTHNOXPQQY-JOCHJYFZSA-N 450.007 5.937 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4cccc5c(Cl)cccc45)ccc3o2)cc1 8832080 LECRODQGMZBFIO-UHFFFAOYSA-N 454.957 7.851 0 40 JKAB CCc1cccc(C)c1N(CCOC)C(=O)Cn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21 8835104 NQUBAXVITMRRGM-SAPNQHFASA-N 488.031 6.411 0 40 JKAB CCc1ccc([C@@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)cc1 8845509 NLGVXRSWLNJJRJ-MUUNZHRXSA-N 481.596 5.758 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccccc3C)CC2=O)cc1 8871468 ACMMQFNUXXCEIH-QHCPKHFHSA-N 453.586 6.033 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc5ccccc5o4)ccc3o2)cc1 8903102 UXJPXHNQSXAMPK-UHFFFAOYSA-N 455.539 6.491 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4cc(C)c(Cl)c(C)c4)ccc3o2)cc1OC 8903954 MMPWOZGHKIFLSS-UHFFFAOYSA-N 466.921 5.800 0 40 JKAB O=C(CSc1nnc2n1CCCCC2)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 9126174 QJENNJXWZLDFDN-RUZDIDTESA-N 481.625 5.628 0 40 JKAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1c(Cl)cccc1Cl)n2CC 9139053 OFUAMSRSSFXSFJ-UHFFFAOYSA-N 452.363 5.271 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)sc2c1CCC2 9142418 YYMMLVTWLZVLLQ-UHFFFAOYSA-N 458.992 5.347 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1OC 9164834 CXCWZDUREKWZJN-DLFZDVPBSA-N 492.575 6.525 0 40 JKAB COCCCNc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 9233194 HFPYGKGDZKMTIY-UHFFFAOYSA-N 460.669 5.460 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 9355933 HHWAUWMUEUPAEX-MHZLTWQESA-N 470.550 6.098 0 40 JKAB C[C@@H](NC(=O)/C=C/c1ccccc1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl 9357500 IYVSJLKVKYNMHR-IAOULYHDSA-N 450.369 6.282 0 40 JKAB Cc1ccc(C)c(Cn2cc(SCC(=O)Nc3nc4ccccc4s3)c3ccccc32)c1 9391766 PYCZWFWBZIZSNP-UHFFFAOYSA-N 457.624 6.647 0 40 JKAB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc12 9427411 QZLOHEBMVOGPOZ-UHFFFAOYSA-N 486.018 5.331 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nc2c(n1-c1ccccc1)CCCC2 9596622 USUNOMAIRNODNZ-UHFFFAOYSA-N 457.603 5.284 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc([C@@H](C)Oc3ccccc3F)o2)c2ccccc2)cc1 9647425 VEJBNVJEPWMKEO-VGSWGCGISA-N 463.534 6.129 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 9782757 YZPCOLFNICMSOU-IBGZPJMESA-N 484.668 5.220 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCc3cccc(C)c3)cc2)n2ncnc2N1 9906838 LBGUPRYUEJUJGJ-RUZDIDTESA-N 451.530 5.093 0 40 JKAB COc1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1 10434157 HDIMRVKQRGXOBJ-UHFFFAOYSA-N 479.385 5.221 0 40 JKAB COCCCn1c(SCC(=O)N(C)Cc2cccc(Cl)c2)nnc1-c1ccccc1Cl 11314031 IIUJAIJBRMPCOR-UHFFFAOYSA-N 479.433 5.039 0 40 JKAB O=C(Nc1ncc(Cc2ccccc2)s1)c1oc2ccccc2c1COc1cccc(Cl)c1 11690615 ZJURRKKPLYQFIP-UHFFFAOYSA-N 474.969 6.965 0 40 JKAB COC(=O)c1ccc2occ(-c3oc4ccc(C(=O)OC)cc4c3OCc3ccc(Cl)cc3)c2c1 11865058 OFHYABGVRPJJLU-UHFFFAOYSA-N 490.895 6.652 0 40 JKAB biogenic COc1ccc(-n2c(SCc3ccc(C(F)(F)F)cc3)nc3c(c2=O)SCC3)cc1OC 12140706 DCESZLDCEAOXSE-UHFFFAOYSA-N 480.533 5.209 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 12478378 NFHWFDWWOMOYJQ-SANMLTNESA-N 473.573 5.383 0 40 JKAB CCOC(=O)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 12479609 DIXHKCWKYAMLOX-HSZRJFAPSA-N 480.586 5.355 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)sc2c1CCCC2 12559091 CFDBVIKOKVOMRN-HZPDHXFCSA-N 466.607 5.104 0 40 JKAB CC(C)CN(CC(C)C)C(=O)CS[C@@H](C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 12617775 FPOCYXVBTFJLTR-HNNXBMFYSA-N 463.694 5.648 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NCC3(N4CCCCC4)CCCCC3)c2n1 12637463 KHGXNOORPYOHMM-UHFFFAOYSA-N 464.437 5.534 0 40 JKAB CCn1c(S[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)nnc1-c1ccc(OC)cc1 12754288 OLDJCLWVJOYXND-NRFANRHFSA-N 486.641 5.683 0 40 JKAB Cc1cc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3Cl)c2)no1 12798431 XEVWLDPFPJZXGY-UHFFFAOYSA-N 481.961 5.284 0 40 JKAB CC(C)CCC[C@@H](C)NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=O 12883646 KDNMPUYOFPEXIU-RRQZXNHTSA-N 486.616 5.567 0 40 JKAB biogenic CC(=O)Nc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C(C)C)cc2)cc1 13026724 FZFMEMFVMXQWTD-HHHXNRCGSA-N 487.600 5.808 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2ncnc3scc(-c4ccc(F)cc4)c23)c2ccccc2S1 13041210 FDQWXJIRAOAHEY-OAHLLOKOSA-N 481.643 6.507 0 40 JKAB O=C(CSc1ccccc1C(=O)NCC1(N2CCCCC2)CCCCC1)Nc1ccc(F)cc1 13068410 AHMASCFWNCDXSB-UHFFFAOYSA-N 483.653 5.475 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3c(C)[nH]c4ccccc34)nnc2-c2ccccc2)cc1OC 13102457 XHACJKQGPIPSHK-UHFFFAOYSA-N 484.581 5.716 0 40 JKAB CCn1c2ccccc2c2nnc(SCC(=O)N(Cc3ccccc3)Cc3ccccc3)nc21 13131150 QGWQIOMICZSBQJ-UHFFFAOYSA-N 467.598 5.321 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500624 QSYDFCOSGYKCGR-HSZRJFAPSA-N 450.631 5.110 0 40 JKAB COCCN(C(=O)COc1ccc(Cl)cc1)c1nnc(-c2ccc(C(C)(C)C)cc2)s1 13510047 GLASXHWYPIYFNL-UHFFFAOYSA-N 459.999 5.214 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)C1 13618618 AZIPMXAUJZSPTQ-OKILXGFUSA-N 465.406 5.220 0 40 JKAB O=C(c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12)N1CCN(Cc2ccccc2Cl)CC1 13641529 GYFLHWPVNVQVET-UHFFFAOYSA-N 498.970 5.761 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 13757981 TYYYZVFMEZMZRG-QHAWAJNXSA-N 457.288 5.184 0 40 JKAB C(=C/c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)\c1ccc(OCc2ccccc2)cc1 13833124 DNTQLVRXOUFTAQ-WUKNDPDISA-N 498.622 8.594 0 40 JKAB O=C(Cn1cc(C(=O)COc2ccccc2)c2ccccc21)Nc1ccc(Br)cc1 14135927 YRQQCINEZOUBBF-UHFFFAOYSA-N 463.331 5.304 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cc(Cl)ccc2Cl)cc1 14155511 LVENLQDTKAXLFB-UHFFFAOYSA-N 489.424 5.082 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](Sc2nnc([C@H](C)Oc3ccc(F)cc3)o2)c2ccccc2)c1 14240957 RHRRDQSAZAYEHY-FDDCHVKYSA-N 477.561 6.438 0 40 JKAB CCc1ccc(C(=O)C[C@H](Nc2ccc(I)cc2)c2ccccc2)cc1 14920492 HCVCMMPGIMNADH-QFIPXVFZSA-N 455.339 6.280 0 40 JKAB Cc1ccc(-n2nnnc2-c2cnn(-c3ccc(Cl)c(Cl)c3)c2-c2cccc(F)c2)cc1 16311677 OJSLXJCJJLYEKZ-UHFFFAOYSA-N 465.319 5.936 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)C(C)(C)Oc4ccc(Br)cc4)c3)nc2c1 16348408 KECWAFXDXLGREK-UHFFFAOYSA-N 499.792 7.015 0 40 JKAB O=C(Nc1ccc(Cc2ccc(NC(=O)Nc3ccccc3F)cc2)cc1)Nc1ccccc1F 16450382 QAUYMUDIKXKWHM-UHFFFAOYSA-N 472.495 6.844 0 40 JKAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(C(C)C)cc3)CC2=O)c1 16902639 CLDRCHAUTUBXGP-ZCYQVOJMSA-N 483.612 5.429 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)n2nc(SCc3ccccc3F)nc2N1 17135935 KILOHHZNUMANKX-JOCHJYFZSA-N 491.617 6.007 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1Cl 19820441 IXUYGFROCYPLDY-XZOQPEGZSA-N 494.378 5.659 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1 20060840 CJCBEYNGWWFUQM-OAHLLOKOSA-N 495.453 6.222 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20107993 DZTSDFGZLBPSBE-UHFFFAOYSA-N 478.957 6.185 0 40 JKAB O=C(O)COc1cc(NC(=O)c2ccc(Br)cc2)ccc1-c1nc2ccccc2s1 20158284 KCEYBSZSMFQCKL-UHFFFAOYSA-N 483.343 5.442 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20455983 BUZGQQJOBVKLCW-UHFFFAOYSA-N 485.005 5.700 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(F)cc3)cc2)c(C)c1 20494465 XVCOVRCGTMPDGJ-UHFFFAOYSA-N 458.580 5.115 0 40 JKAB CSC1=NC2(CCN(C(=O)Nc3cccc(Cl)c3C)CC2)N=C1c1ccc(C)c(C)c1 20578522 DFQGGPSUQBASEW-UHFFFAOYSA-N 455.027 5.854 0 40 JKAB CC(C)c1cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)c2cnn(C(C)C)c2n1 21601015 LDZMEPNGPYMXQK-OAQYLSRUSA-N 450.974 5.042 0 40 JKAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 21705154 OWQXLNLUBSTOPR-UHFFFAOYSA-N 492.566 5.445 0 40 JKAB CCOc1ccc(CCNc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1OCC 22072881 PHPLTQORPZXKSZ-UHFFFAOYSA-N 489.494 5.685 0 40 JKAB O=C1C[C@H](NCCc2c[nH]c3ccc(Cl)cc23)C(=O)N1c1ccc(Oc2ccccc2)cc1 22567511 KHGSPQYULOXGFD-DEOSSOPVSA-N 459.933 5.078 0 40 JKAB CCc1ccc(OCc2nnc(SCc3csc(-c4ccc(Cl)cc4)n3)n2CC(C)C)cc1 23989304 KGGASTFVJZRFAP-UHFFFAOYSA-N 499.105 7.145 0 40 JKAB O=C(Nc1c(-c2ccc(Cl)cc2)nc2c(Br)cc(Br)cn12)c1ccco1 26963316 WLPWQGRXTPPJEF-UHFFFAOYSA-N 495.558 6.025 0 40 JKAB Cc1cccc(C2=N/C(=C/c3cc4ccc(C)cc4nc3Sc3ccc(Cl)cc3)C(=O)O2)c1 27573011 VSPPKGJBSBDNDE-BUVRLJJBSA-N 470.981 7.001 0 40 JKAB Cc1cnc2c(S(=O)(=O)N(C)[C@H](C)c3cccc(NC(=O)c4ccccc4)c3)cccc2c1 29378085 HEUIMTSTYCZDJL-LJQANCHMSA-N 459.571 5.177 0 40 JKAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2cc(C(F)(F)F)ccc2OCC(F)(F)F)c1 29972841 YYXCQZMZVKIUQH-UHFFFAOYSA-N 490.429 5.515 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4cc(Cl)c(Cl)cc4Cl)c3)nc2c1 32109339 DDGOIFZSZRDPOE-UHFFFAOYSA-N 496.177 7.434 0 40 JKAB CCOc1ccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(C)=O)cc1 32616838 CRBHUJLUIRYAPB-VWLOTQADSA-N 485.971 5.945 0 40 JKAB O=C(Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1)C12CC3CC(CC(C3)C1)C2 33068246 ITRDQRDLJKBJQZ-UHFFFAOYSA-N 463.965 5.082 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(OC)c2)cc(Br)c1OCc1ccc(C)cc1 33714457 JMCDIOVEXCCUKT-UHFFFAOYSA-N 470.363 5.996 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2ccc(Cl)cc2)c(C)c1 33899153 XISKNDMFKIGDEK-UHFFFAOYSA-N 499.076 6.218 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)c3)nc2c1 34896654 SMFZOKHAWVAHTL-UHFFFAOYSA-N 481.577 6.807 0 40 JKAB O=c1[nH]c2c(cc1CNc1ccc(OC(F)(F)F)cc1)c(-c1cccc(F)c1)nn2-c1ccccc1 35533970 RBMOTIWTTKPJFO-UHFFFAOYSA-N 494.448 6.031 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccs2)[C@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)cc1 36580095 ZJMRIKJITQOFAO-SOCIYPEWSA-N 468.669 5.571 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1F 38651894 BRJDQORKYCKBCN-UHFFFAOYSA-N 497.495 5.757 0 40 JKAB CCN1C(=O)/C(=C/c2cn(Cc3ccccc3Cl)c3ccc(Br)cc23)NC1=S 39556654 GNKUUNSQDFGWTF-NVMNQCDNSA-N 474.811 5.183 0 40 JKAB O[C@@H](CNCC1(N2CCCCC2)CCCCC1)COC(c1ccc(F)cc1)c1ccc(F)cc1 39945627 RRTHZNDSKOOBFW-SANMLTNESA-N 472.620 5.210 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)c1 57487820 LPKFTTWQCPQWQB-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642372 XASJYQWONSTRMD-AREMUKBSSA-N 484.648 5.708 0 40 JKAB Cc1nc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)sc1C(=O)N(C)C 61945021 CZENQEBSMFTWFN-MKITXWPOSA-N 492.595 6.233 0 40 JKAB COc1cc(OC)cc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCCCCC5)cc4c3C)n2)c1 64948540 RNBQJIIYAZKBHR-UHFFFAOYSA-N 497.573 5.040 0 40 JKAB CC1=C[C@@H](CNC(=O)CC2(CC(=O)O)CCCC2)[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2n1C 72320934 YMRPSGLKDQJZBD-VABKMULXSA-N 479.665 5.512 0 40 JKAB biogenic,in-vitro O=C(NCCc1nc(-c2ccncc2)cs1)c1ccc(COc2ccc3ccccc3c2)o1 78729575 UUXDRWOWTUQDFX-UHFFFAOYSA-N 455.539 5.503 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3cc(OC)ccc3OC)C2)c(OC)c1 95945272 RRPSARNBOONUNE-QHCPKHFHSA-N 480.948 5.366 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(N(C)C)cc3)C[C@@H]2c2ccc(Cl)cc2)cc1 97104914 FRIRDFVGYWQULN-XMMPIXPASA-N 453.995 5.254 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1c1cccc(C)c1 100029842 LMNWFECRYMLTQQ-MCEYFSPLSA-N 494.016 5.456 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C[C@@H]5c5ccccc5)[C@H]4C3=O)cc2)cc1 100394346 KYYXOERTNPUFPG-CZKMGZLKSA-N 450.538 5.177 0 40 JKAB Fc1ccc(Br)cc1[C@H]1C=C(c2cccc(Br)c2)Nc2nc3ccccc3n21 101100303 VKQVJBDMOAMGPX-OAQYLSRUSA-N 499.181 6.756 0 40 JKAB Cc1ccc(SCCSc2nnc(COc3ccccc3F)n2[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 102327287 LLOFHPILYDIJJB-VVSUKSJXSA-N 497.705 7.186 0 40 JKAB COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(C)=O)c(OC)c1OC 102576819 PSUBOHQVMCINTD-QHCPKHFHSA-N 450.535 5.525 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 107974547 SHSJRWQWKITJDD-GOSISDBHSA-N 483.852 6.195 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2Br)cc1S(=O)(=O)Nc1cccc(C)c1C 108949542 OJAGIQABDIORBE-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1OC(C)=O 214816271 FLGMFAVKKNKMLI-VXLYETTFSA-N 466.342 5.554 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)c2ccccc2)cc1 216359291 OCQPAMVOABHXCU-NDEPHWFRSA-N 484.621 5.932 0 40 JKAB CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 222309487 LRTZCLWIYGGFAP-GQYOUUAKSA-N 475.544 5.287 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 222550552 KPSJPDQUUNAFMU-OAQYLSRUSA-N 451.007 5.044 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 222799911 YGXCTRHECGFUSC-HXUWFJFHSA-N 455.813 5.521 0 40 JKAB O=C(NCc1cccc2ccccc12)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 222849901 VVKXRHWTEIDJJD-UHFFFAOYSA-N 450.947 5.224 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 223026957 BLIPQXKBLVEBQL-GJZGRUSLSA-N 471.812 5.358 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223085141 YILFBSYFKVUBLP-JOCHJYFZSA-N 485.628 5.222 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c(Br)c1 223117507 OOKUAANMMHMGDB-ZEQRLZLVSA-N 496.474 6.718 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 223405665 USVRRWFDDSFTHG-AREMUKBSSA-N 493.047 5.618 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C(=O)NCCC2=CCCCC2)c2ccccc2)cc1 223558332 KMPSWXHAXLSTGR-WJOKGBTCSA-N 496.651 6.015 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 223583087 NECAVEJMAKVDEZ-FQEVSTJZSA-N 485.839 5.748 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 223741258 TYKDWHHWXMCOON-QDPGVEIFSA-N 490.619 5.540 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2ccccc2)cc1 223743185 GMURUAKCTAWQAO-UHFFFAOYSA-N 486.593 5.171 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 223874455 RGSPTAMBFVYUOO-PKTZIBPZSA-N 482.392 6.531 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 223947148 NDSCRXUPCVHRSI-HSZRJFAPSA-N 477.070 5.306 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 223975751 HKDPSHUFEHDSGP-OAHLLOKOSA-N 451.369 5.151 0 40 JKAB C[C@H]1C[C@H](C)CN(c2ccc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)cn2)C1 224008480 YZWNDXWOUXUJKP-PMACEKPBSA-N 454.659 5.892 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224151987 RXRWEYWPANGFJE-HSZRJFAPSA-N 493.500 6.093 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)o1 224222652 DADIDPSQVCCNAI-LOSJGSFVSA-N 469.566 5.614 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1cccc(C)c1 224253969 YCANHJYFSCIDRV-JWQCQUIFSA-N 468.582 5.144 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224289672 SBGUCHJNGMMAOS-VWLOTQADSA-N 493.047 5.582 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(C(C)C)cc1 224374974 ZORMQEZJCPQYAT-SXOMAYOGSA-N 452.627 6.481 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224395962 CDMMYYOVHMUILF-DNQXCXABSA-N 461.587 6.450 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)cc1 224406913 JVDUONYHHDRYIP-JWQCQUIFSA-N 457.578 5.255 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 224418001 PNGOMJFOPNLRPN-IBGZPJMESA-N 471.022 5.284 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224452606 GDFDRGRXSUDBNJ-ZEQRLZLVSA-N 473.529 5.444 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccccc1Cl 224483351 CEFNVLDOCJXZHE-UHFFFAOYSA-N 484.301 7.242 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(F)(F)F)c2)c2cccc(Cl)c2)cc1 224527784 UNMZODKYWSSAJB-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1cccc2ccccc12 224635325 BZSZDXQZRNSPGL-UHFFFAOYSA-N 455.510 5.476 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1CSc1ccccc1 224652954 UVNONWPLINDYGB-UHFFFAOYSA-N 465.924 7.302 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cccc(Cl)c1 224676624 IXXKWHRNEODYLR-MRXNPFEDSA-N 497.886 5.278 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224748652 LFXCHYILLDPNJA-QHCPKHFHSA-N 450.623 5.329 0 40 JKAB Cc1cccc(CN(C(=O)CCCOc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224832911 ZLGPGEUXVBJZCT-SSEXGKCCSA-N 498.667 5.853 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 224840875 JOTJUTVBPXPXNU-JOCHJYFZSA-N 483.867 6.159 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 224842782 DWSGESIUWAVNRB-QFIPXVFZSA-N 499.479 5.945 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)c1 224850962 QCWVAIJFOGJYPE-JWQCQUIFSA-N 457.555 5.536 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 224877831 RSLITMUJYQBANX-HSZRJFAPSA-N 463.449 5.732 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1Cl 224952924 XRRHDYPRGJYNSB-DNQXCXABSA-N 495.435 6.365 0 40 JKAB Cc1ccc(C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)c(I)c1 225024636 XKKBKEXQDFIVPJ-UHFFFAOYSA-N 475.301 5.248 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1C 225168828 PQUWMKFWZHFXSU-SVBPBHIXSA-N 482.609 6.176 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 225743623 XFAPYCPZKRCERR-OPAMFIHVSA-N 465.421 5.267 0 40 JKAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1ccc(Oc2ccccc2)cc1 225804298 HWJOUCFWWXJIFD-UHFFFAOYSA-N 453.420 6.119 0 40 JKAB O=C(CCc1nc(-c2ccc(I)cc2)no1)Nc1cc(Cl)ccc1Cl 225838557 KFZILTMKABBIED-UHFFFAOYSA-N 488.112 5.219 0 40 JKAB CCOc1ccc(NC(=O)c2cc3cc(N(CC)S(=O)(=O)c4ccc(C)cc4)ccc3s2)cc1 225854376 QQIBIUIVFOJOGT-UHFFFAOYSA-N 494.638 6.076 0 40 JKAB C[C@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225987063 JGVMCGWBAFTULM-KRWDZBQOSA-N 492.520 6.351 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 252257113 MYBALPAZTSJIAM-XDOPXQJJSA-N 464.694 5.232 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@@H]1CC[C@@H]([C@@H](C)CCC(=O)C(C)C)[C@@]1(C)CC3 253617217 NVWMIQWFSQRHGX-CPDUUGQLSA-N 470.738 7.919 0 40 JKAB CCC[C@H]1CC[C@H](c2ccc([C@@H]3CCCC[C@@]3(C(=O)O)[C@H]3CC[C@H](CCC)CC3)cc2)CC1 255003869 DEFWTKBSRYXQMS-MFYHMQLYSA-N 452.723 9.096 0 40 JKAB C[C@]12C[C@@H](c3ccc(F)cc3)N(Cc3cccc(Oc4ncccn4)c3)[C@H]1CCCCC(=O)N2 257313295 URSIUITXMPBJSW-DPZBCOQUSA-N 460.553 5.173 0 40 JKAB COc1cc(C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)C2)ccc1OCc1ccccn1 257322483 WGDRCLZUCCNLPN-NRFANRHFSA-N 467.569 5.312 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 260723087 WSKNFBCTKZATRU-QZTJIDSGSA-N 473.090 5.232 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(Cl)cc(Br)c3OC)N21 260762758 HIJZZNUBRUWUKJ-DQYPLSBCSA-N 452.805 5.486 0 40 JKAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 408548766 UVHVUTBNYXTKPC-UHFFFAOYSA-N 483.804 5.159 0 40 JKAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1cccc2c(Br)cccc12 408575314 UEYQAHJMENKDGS-UHFFFAOYSA-N 457.378 5.042 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OCc1ccccc1 408605609 GEMVUBIKNHWVNM-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1 408606395 IPPCKDKITBNBLF-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)ccc1OCc1cccc2ccccc12 408613821 VZQAFMYVDTXWIU-UHFFFAOYSA-N 476.414 7.501 0 40 JKAB CC(C)Oc1ccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 408629745 HFCLQUOHVBUHIU-LJQANCHMSA-N 468.575 5.059 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2)cc1 408629886 JSHPAUKRHHGYST-UHFFFAOYSA-N 486.593 5.040 0 40 JKAB CCn1c(S/C(=C\c2c(C)n(C)c3ccccc23)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408631063 BUANSJNRVYMNJD-HMAPJEAMSA-N 478.574 5.000 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4C)C3)c2)c(C)c1 408648974 YXRHGKQXDJVBIP-FQEVSTJZSA-N 475.976 5.509 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1C 408675282 UUIVASKLAWUQEV-UHFFFAOYSA-N 480.630 5.555 0 40 JKAB O=C(c1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1)N1CCCCCC1 408682626 KVRVQICEUBZUSM-UHFFFAOYSA-N 486.182 6.117 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)N4CCCCCC4)c3)c3cccc(C)c3n2)cc1 408689382 YUJCUORVXZMVLW-UHFFFAOYSA-N 493.607 6.487 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)(C)C)cc2)c1 408695807 ZTNGARXHJZTJSB-UHFFFAOYSA-N 452.576 5.111 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 408695993 YFXCYEOSAVEBEB-HSZRJFAPSA-N 472.994 5.554 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)nc1-c1ccc(F)cc1 408697079 HDUIIYRUWGNWBH-UHFFFAOYSA-N 484.314 5.728 0 40 JKAB COc1ccc2c(Cl)c(C3=N/C(=C/c4cccc5ccccc45)C(=O)O3)sc2c1Cl 408972170 TWOHQEUACCURSF-LFIBNONCSA-N 454.334 6.714 0 40 JKAB CCCN(Cc1ccccc1)C(=S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 408975997 DLMGILNHDSECPM-UHFFFAOYSA-N 490.636 6.363 0 40 JKAB COc1cc(-c2ccc(/C=c3/sc4nc5c(C)c(C)ccc5n4c3=O)o2)c(OC)cc1Cl 408977274 WNEUGXUZWAHDNN-ZVBGSRNCSA-N 466.946 5.004 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1 409004118 WPVQEDYAZFNGHC-SCLBCKFNSA-N 453.764 5.382 0 40 JKAB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(I)cc3)cc2)c2ccccc21 409112881 MEWNXUBYQKLVFF-JCMHNJIXSA-N 481.333 5.777 0 40 JKAB COc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccccc1 409118617 OREVZESGAHKLQZ-UHFFFAOYSA-N 459.327 5.799 0 40 JKAB Cc1ccc(COc2c(Br)cc(/C=C3\C(=O)Nc4ccccc43)cc2Br)cc1 409120201 VUZZUDRFOKLHBN-ZDLGFXPLSA-N 499.202 6.592 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c2ccccc21)NC1CCCC1 409132030 KMWKJKOTYVGOTO-XKZIYDEJSA-N 479.989 5.594 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccc(F)cc4)c3)C2=O)cc1 409154306 GNQPHNCZVWKWDH-OEAKJJBVSA-N 476.529 5.388 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(C)cc4C)C3=O)o2)cc1 409182890 PFNAEXVBFUMOJC-LPYMAVHISA-N 490.537 5.025 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O)Nc1ccc(F)c(Cl)c1 409218581 GIOIOHKDFANVEH-WSDLNYQXSA-N 496.947 5.733 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccccc3)o2)C1=O)Nc1ccccc1Cl 409232696 BIUUNDNLJNRPLH-LDADJPATSA-N 470.959 5.759 0 40 JKAB O=C(COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1)Nc1ccc(F)cc1 409240630 USBOVRFGCUCXAR-LPYMAVHISA-N 496.947 5.733 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409388335 CZYWPRITJRQTRK-NSHDSACASA-N 482.216 5.340 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2Cl)c1 409410639 ZARZXJSMJLQLQD-UHFFFAOYSA-N 495.453 5.625 0 40 JKAB COc1c(C)c(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(P(C(C)(C)C)C(C)(C)C)c1C 504456415 UKYBHPJGOJGYAC-UHFFFAOYSA-N 496.760 10.362 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cnc5ccccc5c3)C4)c2C)cc1 643586745 BEFBVJKRFKFCEU-SVBPBHIXSA-N 476.620 6.845 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2Cl)CO[C@H]1c1cccc(OCCN2CCOCC2)c1 643587391 DKIFSMLKQVQXAE-RJWMVNQGSA-N 478.460 6.222 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1nc3c(s1)CCCC3)c(C)n2C(=O)c1ccc(Cl)cc1 643395 SGRMBPKGIXDALI-UHFFFAOYSA-N 494.016 5.817 0 40 JKAB CCc1ccccc1NC(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 673979 XZDQQVCDCHPCPX-HIFRSBDPSA-N 499.356 6.182 0 40 JKAB COc1ccc(NC(=S)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C2CCCCC2)cc1 879960 PTRDYQHSLXTPHP-UHFFFAOYSA-N 451.592 5.077 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1 892326 IPCGSESVZOBJFB-UHFFFAOYSA-N 464.978 5.392 0 40 JKAB COC(=O)CCC(=O)c1oc2ccc(Cl)cc2c1NC(=O)c1ccc(C(F)(F)F)cc1 1078139 MYHUEDQSVWTFJC-UHFFFAOYSA-N 453.800 5.493 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)Nc2cccc(C)c2)cc1 1224658 AOGOPTOEPRIZDR-UHFFFAOYSA-N 471.626 5.861 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1Cl 1268850 NHXKCKYNGVTDGR-UHFFFAOYSA-N 458.699 5.567 0 40 JKAB CCc1cc([C@@H](c2ccc(F)cc2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1298713 PYAIEIOACFLPPL-XMMPIXPASA-N 451.611 5.429 0 40 JKAB O=C(N(Cl)c1c(Cl)cc(Cl)cc1Cl)N(Cl)c1c(Cl)cc(Cl)cc1Cl 1687603 PQPYGYHIBMHXPC-UHFFFAOYSA-N 487.812 8.348 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)c(C)c2C)cc1 1926750 MRDSYMQVBULMGT-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB Nc1ncc(-c2ccc(Cl)cc2)c(-c2ccc(OCc3ccc(Br)cc3)cc2O)n1 2226221 IANLTRMJQZQPDI-UHFFFAOYSA-N 482.765 6.093 0 40 JKAB biogenic O=C(CCCCCCCCN1C(=O)c2ccccc2C1=O)NC1c2ccccc2-c2ccccc21 2310692 ULYGVEZIYOABBZ-UHFFFAOYSA-N 466.581 5.900 0 40 JKAB C[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4Cl)nc(N)c23)C1 2335382 PWYHGWJOUXUCEU-SECBINFHSA-N 453.420 5.436 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1 2397465 HRIKRSLPNWNIMU-LJQANCHMSA-N 457.603 5.882 0 40 JKAB O=C(O)c1cc(-c2ccc(-c3cc(Cl)ccc3Cl)o2)nc2ccc(Br)cc12 2428707 KEZZWAXQXARTTF-UHFFFAOYSA-N 463.114 6.929 0 40 JKAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCN2c3ccccc3Sc3ccccc32)c1C 2618438 JOOWJRXNNURPST-QGZVFWFLSA-N 478.570 5.226 0 40 JKAB C[C@H](OC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)N1CCCc2ccccc21 2635050 ZDBSOHYGSWLKEC-CYFREDJKSA-N 490.987 5.112 0 40 JKAB CCc1c(C)sc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1C(=O)OC 2753980 SWUJKDPIJHIIIL-UHFFFAOYSA-N 453.347 5.928 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4C)cc3N2)cc1OC 3012125 CGZXTVCCGLEOOU-UZLBHIALSA-N 494.901 5.775 0 40 JKAB CC(=O)c1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(Nc3ccc(C)c(C)c3)n2)cc1 3144515 VNRUGCSWSNWHSE-UHFFFAOYSA-N 452.562 6.539 0 40 JKAB O=C1CCCc2oc3c(cc(NS(=O)(=O)c4ccc5c6c(cccc46)C(=O)N5)c4ccccc43)c21 3200846 WRQYCNYDGTUCPU-UHFFFAOYSA-N 482.517 5.625 0 40 JKAB Cc1cc(Br)ccc1SCC(=O)OCC(=O)c1ccc(Br)cc1 3225206 MJLZCOHCLBXPMY-UHFFFAOYSA-N 458.171 5.038 0 40 JKAB O=C(O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1cccnc1Cl 3241026 GRTPBDMIWKGVRE-QGZVFWFLSA-N 469.246 5.944 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Nc3cc(C)cc(C)c3)c2)cc1 3241664 VUBMCKCWUPPDQJ-UHFFFAOYSA-N 452.576 5.088 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ncc(Cl)cc1Cl 3259148 XJFIZJREFBGURR-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB CCC[C@@H](CNC(=O)CN1C(=O)[C@@H](C)N(c2ccc(C)cc2)C1=O)c1ccc(Cl)cc1Cl 3290872 IGKMOEYGMBNQFV-SJORKVTESA-N 476.404 5.159 0 40 JKAB O=C(CCSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 3316269 DVEAIWYZOIJDND-UHFFFAOYSA-N 481.426 5.915 0 40 JKAB O=C1[C@@H]2CS[C@H](c3cccc4ccccc34)N2C(=S)N1c1ccc(Br)cc1 3330756 NJTXFDCXMRWOHY-AZUAARDMSA-N 455.402 5.350 0 40 JKAB COc1ccc(-c2nnc(SCc3nnc(-c4cccs4)o3)n2C2CCCCC2)cc1OC 3348225 IFZDDMOZNXUHSE-UHFFFAOYSA-N 483.619 5.871 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 3426525 TXXVPPIEEHLVJR-FDDCHVKYSA-N 492.645 5.265 0 40 JKAB CCCCCCC1CCC(C(=O)N[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C(C)C)CC1 4762732 NLDMKMVIFPUWFB-JGZAQREWSA-N 473.677 5.392 0 40 JKAB O=C(CNc1cccc2ccccc12)Nc1ncc(Cc2ccc(Br)cc2)s1 6161571 INYBBQFBDOZEMV-UHFFFAOYSA-N 452.377 5.700 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(-c3ccccc3)cc2)c(OC)c1 8431603 PWWGLDBCUVMEDY-BHBYDHKZSA-N 462.549 6.613 0 40 JKAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2c(F)c(F)cc(F)c2F)cc1 8432625 YREIFNVBKSXTIM-LJQANCHMSA-N 479.271 6.370 0 40 JKAB COc1ccc([C@@H]2CCCCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)cc1 8709548 JCHPOURBBVYBMD-LXGWOEDASA-N 493.604 6.133 0 40 JKAB COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccc(F)cc3)C[C@@H]21 8717746 AFCWOZSDBTXAMO-VWLOTQADSA-N 457.549 5.370 0 40 JKAB CCc1sc(-c2nnc(CSc3nnc(COc4ccccc4)n3CCC(C)C)o2)cc1C 8750050 YEBWHPRCAKDWAB-UHFFFAOYSA-N 483.663 6.178 0 40 JKAB Cc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21 8755099 RKVSZZLPBYMYEJ-FQEVSTJZSA-N 459.977 5.988 0 40 JKAB COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21 8755110 NIWQSEDOYCWKSK-IBGZPJMESA-N 475.976 5.688 0 40 JKAB C[C@@H](CCc1ccccc1)Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12 8756789 GEENLIAVCUEART-KRWDZBQOSA-N 492.004 5.197 0 40 JKAB Brc1ccc(COc2cccc3ccc(N4CCC(Cc5ccccc5)CC4)nc23)cc1 8769530 BTDHCNMCTVPKBJ-UHFFFAOYSA-N 487.441 7.035 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)N(c4ccc(F)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789718 WSPZCVJRTVUXPF-DWACAAAGSA-N 453.517 5.699 0 40 JKAB biogenic Cc1cccnc1NC(=O)COc1cc2c(c3oc(=O)c(Cc4ccccc4)c(C)c13)CCC(C)(C)O2 8792509 CKGPNWGSTOXSEN-UHFFFAOYSA-N 498.579 5.517 0 40 JKAB biogenic Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)ccc3o2)c1 8832926 WEAQMLGKTCYCOU-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)cc3C)CC2=O)cc1 8871421 HLSHLGWCEXVPNM-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1cccc(I)c1 8898748 XLFSJYZROMCEDH-UHFFFAOYSA-N 475.673 5.400 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)c3)oc2c1 8899553 QCJKYRQJLQNWMU-JXMROGBWSA-N 489.358 8.022 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)S[C@H]2c2ccc(Cl)cc2)cc1 8917140 VDXHXGSYTSQAGK-XGLKJEJJSA-N 498.047 8.047 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1ccc(F)cc1Cl 8941189 FDDJZRMOXGIBMH-VIFPVBQESA-N 455.740 5.146 0 40 JKAB COc1ccccc1Oc1c[nH]nc1-c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1O 8996096 YRZHNDVQFMMALJ-UHFFFAOYSA-N 457.313 6.469 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3cc(Cl)ccc3Cl)n2C)cc1Cl 9059125 XBHNARCFHNZLEP-UHFFFAOYSA-N 470.813 5.427 0 40 JKAB COc1ccc(Oc2cnc(N)nc2-c2ccc(OCc3ccc(Br)cc3)cc2O)cc1 9129770 HKKPHKUPBIGOCJ-UHFFFAOYSA-N 494.345 5.574 0 40 JKAB biogenic COc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)cc2)Nc2nc(NC(=O)COc3ccccc3)nn21 9158043 KHSUVCNQYRVFLE-FCHUYYIVSA-N 489.963 5.104 0 40 JKAB CC(C)Oc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 9216348 QDPXEUPAMWBUJY-ILBGXUMGSA-N 497.820 7.132 0 40 JKAB COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2ccccc2C)cc1OC 9250084 GXRAJVMGRWNBON-UHFFFAOYSA-N 465.575 5.007 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OCC(=O)OC(C)C)cc34)oc12 9323764 GKYDJOWQUYKLSX-UHFFFAOYSA-N 484.504 6.212 0 40 JKAB biogenic Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(OCc4cscn4)cc3)c2)c1 9338398 FJJRLKHXBDJBAO-UHFFFAOYSA-N 493.610 5.392 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)cc1 9428532 SWSWJBPDHVAEOA-UHFFFAOYSA-N 491.638 5.997 0 40 JKAB O=C(Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)Nc1c(Cl)cccc1C(F)(F)F 9444968 ILNUUOAPQCEJGS-UHFFFAOYSA-N 498.313 6.089 0 40 JKAB CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3F)=NN12 9462125 ZGEZDAASSYUPML-NRFANRHFSA-N 458.375 5.332 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3[C@@H](C)CC)nnc2-c2cccnc2)cc1 9561812 DITNHTCJHWHGPG-IBGZPJMESA-N 487.629 5.972 0 40 JKAB CCN(CC)c1ccc(NC(=O)Cc2csc(NC(=O)c3ccc(Cl)cc3)n2)c(C)c1 9573710 NIMKRWVCTVZEEK-UHFFFAOYSA-N 456.999 5.385 0 40 JKAB CCn1c(SCc2csc(CC(=O)Nc3ccc(C)cc3)n2)nnc1-c1ccoc1C 9583113 ZYMSQRGSCDYJMI-UHFFFAOYSA-N 453.593 5.105 0 40 JKAB COc1cc2c(cc1OC)[C@H]1CCCC[C@@H]1O[C@H]2c1ccc(OCc2ccccc2)c(OC)c1 9614375 PQXALHVYEZOXGK-JICQUXPRSA-N 460.570 6.437 0 40 JKAB COc1cc(OC)c(NC(=O)CSC2=NC3(CCC(C)CC3)N=C2c2ccccc2)cc1Cl 9614965 VQSOGZUCWWCAEI-UHFFFAOYSA-N 486.037 5.837 0 40 JKAB COc1cccc(-c2nc(CC(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)cs2)c1OC 9712375 PTVUMMMEBXERPS-UHFFFAOYSA-N 486.018 5.709 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 9783224 ZZTWBLDFKPUIFB-UHFFFAOYSA-N 478.423 7.616 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128685 XSQJUIZSFQAZLQ-HXUWFJFHSA-N 483.804 5.175 0 40 JKAB CSc1cccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c1 10328800 DVLBLMWJCZSEHR-UHFFFAOYSA-N 461.008 5.280 0 40 JKAB C[C@]12CC[C@H]3c4ccc(OCc5c(F)c(F)c(F)c(F)c5F)cc4CC[C@H]3[C@@H]1CCC2=O 11865796 YICMAVKYWQMGFT-PKJXEIAISA-N 450.447 6.386 0 40 JKAB COc1ccc(OC)c2c1[C@@H]1CCCC[C@@H]1O[C@@H]2c1cccc(NC(=O)CCC2CCCCC2)c1 12420185 LLFCQXHGDPMUTB-FSGGQHMVSA-N 477.645 7.149 0 40 JKAB O=C(CSc1nc2ccccc2cc1CC1CCCC1)Nc1cc(C(F)(F)F)ccc1Cl 12500114 MPYILMMTJCGPEE-UHFFFAOYSA-N 478.967 7.371 0 40 JKAB NC(=O)c1oc2ccccc2c1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 12572520 AFBFUDMSDQLDCV-CCEZHUSRSA-N 488.503 5.783 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2 12580550 AKHDMMBXUFPXQO-UHFFFAOYSA-N 468.644 5.621 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3nc(C(F)(F)F)cc(C)c3c2N)sc(C)c1C 12649670 FMXVLQLBRWFGKR-UHFFFAOYSA-N 457.499 5.313 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)n1Cc1ccccc1 12776133 BOMOZXRXALLJMY-HNNXBMFYSA-N 487.412 6.321 0 40 JKAB CCc1ccc(OCc2nnc(S[C@@H](C(=O)OC)c3ccc(F)cc3)n2CC(C)C)cc1 12854347 JFEIFVSNUFMWLL-JOCHJYFZSA-N 457.571 5.221 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(C)n1C[C@H]1CCCO1 13113177 NWSAWGNGOOXJEJ-LJQANCHMSA-N 475.618 5.334 0 40 JKAB CCc1ccc(N2C[C@H](C(=O)N(c3ccc(CC)cc3)c3nc4ccccc4s3)CC2=O)cc1 13129188 XTSOFYKNGRKOCM-OAQYLSRUSA-N 469.610 6.139 0 40 JKAB Cc1nc2ccccc2c(C)c1CC(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1 13132156 BXCMXJZCYAWANT-UHFFFAOYSA-N 452.554 5.166 0 40 JKAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)C(=O)N1CCc2ccccc21 13134985 JDHQAMPBVFCPJA-MRXNPFEDSA-N 473.623 5.006 0 40 JKAB CCCOc1ccc(Nc2nc(C)nc3scc(-c4ccc(OC)c(OC)c4)c23)cc1OCCC 13147638 LBIMIZQJDQQYNZ-UHFFFAOYSA-N 493.629 7.005 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498165 YXYWPISHCRUWNM-AREMUKBSSA-N 478.589 5.466 0 40 JKAB CCOc1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1 13502150 HRMIWEBUTZXXHP-SANMLTNESA-N 475.564 5.456 0 40 JKAB COc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 13811140 YDXWRJNGOYBDIH-IZZNHLLZSA-N 482.609 6.185 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@@H](C)Oc1ccccc1 13849882 TXZDTIXOVKSCAL-MRXNPFEDSA-N 465.604 5.292 0 40 JKAB O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 13928834 CTXORTIVTASZHC-NHDPSOOVSA-N 458.728 6.570 0 40 JKAB CC(C)(C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)c1 14269741 HZDGIPYTXVNHAE-JLHYYAGUSA-N 454.979 6.130 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)cc3)nc2c1 14272250 GZBFIJBBCKJDBC-CQSZACIVSA-N 469.368 7.576 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c1 14273617 CTUCFPAIPSWYPP-UHFFFAOYSA-N 464.009 5.297 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 14276179 LFAOIKPLVMTOCH-UHFFFAOYSA-N 479.945 5.474 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)ccc1-c1cc2ccccc2oc1=O 14276341 BTZRNAOIIYXXNX-UHFFFAOYSA-N 499.375 5.902 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 14411162 LMWMLEXNPIDZMZ-UHFFFAOYSA-N 464.631 5.788 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 14411439 VNDGZFUNTSRICL-UHFFFAOYSA-N 491.440 6.170 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(Oc2ccccc2)cc1 15303529 XYVNPMVRYDATNU-UHFFFAOYSA-N 490.588 6.729 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2C23CC4CC(CC(C4)C2)C3)cc1 15441256 BKDKCURPFPUHQX-UHFFFAOYSA-N 459.615 5.719 0 40 JKAB CC(C)(C)c1ccc(CSc2nnc(-c3cc(Cl)c(O)c(Cl)c3)n2-c2ccccc2)cc1 16323223 GVTZXKCDLWKBSC-UHFFFAOYSA-N 484.452 7.537 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(-c2cccc(Cl)c2)o1 16399073 HCSKHBZVFQZIGV-UHFFFAOYSA-N 492.000 5.876 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(S[C@H](C)c4ccccc4)ncnc32)cc1Cl 16758037 NMMVATOOAQRMFD-LJQANCHMSA-N 456.014 7.903 0 40 JKAB Cc1cccc(C)c1NCc1nn(CC(=O)Nc2cccc(Cl)c2C)c(=S)n1-c1ccccc1 16769467 CKHGCQDOVBBEPD-UHFFFAOYSA-N 492.048 6.233 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(Cl)cc2)CN1c1ccc(Cl)cc1 16903546 PDOBIAUGNGSWBR-LAUBAEHRSA-N 496.394 5.304 0 40 JKAB COc1c(Br)cc(Br)cc1[C@@H]1NC(=O)c2c(sc3c2CC[C@H](C)C3)N1 17083561 MSYVKVMJZDGBQO-ZKANADHPSA-N 486.229 5.261 0 40 JKAB CCN(CC)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2c(F)cc(F)cc2s1 17287565 BFSYKGZZRBYUMA-UHFFFAOYSA-N 493.579 5.794 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2cccc(OC)c2)cc1 17307896 HCURALDOGMBOPP-UHFFFAOYSA-N 499.596 5.554 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)c(C)c1 19856607 FMYNXACYFYMMCR-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 19879737 JPRZLLMGRAQNDA-UHFFFAOYSA-N 454.401 5.564 0 40 JKAB COc1cc(OC)cc(-c2nnc(SCc3nnc(-c4ccc(Cl)cc4Cl)o3)o2)c1 19929024 YMDZGLROEBIAJB-UHFFFAOYSA-N 465.318 5.403 0 40 JKAB Clc1cccc(N2CCN([C@@H](c3ccc4ncccc4c3)c3nnnn3C3CCCCC3)CC2)c1 20098418 QYXWTSFNJZQMTQ-SANMLTNESA-N 488.039 5.292 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 20111038 FTCWTQYKVMDKMK-DEOSSOPVSA-N 471.022 5.420 0 40 JKAB O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O 20148998 OBSFXHDOLBYWRJ-UHFFFAOYSA-N 458.424 5.037 0 40 JKAB in-vivo CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)cc3)nc2c1 20353234 VRLCUGGOPLZUNS-HNNXBMFYSA-N 478.017 7.097 0 40 JKAB Cc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2c3ccc(F)cc3CC[C@H]2C)cc1 20418880 MTJROJRWVUAYCZ-QGZVFWFLSA-N 469.607 5.473 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1)c1ccccc1 20491273 SEZMOKCKZPOEOV-JOCHJYFZSA-N 456.995 5.111 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4ccc(Br)cc4)ccc32)cc1 20766050 VUGSACUDABEGSN-UHFFFAOYSA-N 485.403 5.151 0 40 JKAB O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc21 20766842 GPNCUZHECMEAKT-UHFFFAOYSA-N 478.467 5.238 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1 21005694 CGIPKRSLVNRMAH-RUZDIDTESA-N 455.514 5.043 0 40 JKAB Cc1ccccc1C1=N/C(=C/c2cc3ccccc3nc2Sc2ccc(Cl)cc2)C(=O)O1 21596659 REGSORWTJKEPLQ-HZHRSRAPSA-N 456.954 6.692 0 40 JKAB CCOc1ccc(CCNC(=O)c2cccnc2Nc2ccc(Cl)c(Cl)c2)cc1OCC 22072026 LDECOACXPSYTKH-UHFFFAOYSA-N 474.388 5.902 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 22514150 RYPSKZZMIQWBKX-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc(Cl)cc(Cl)c4o3)ccc2C)cc1 22740560 DSJPPEVTIGZZQP-OAHLLOKOSA-N 483.395 7.641 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC 22749890 WAMDKAHWOGELSW-UHFFFAOYSA-N 491.613 5.380 0 40 JKAB O=C(Cn1c(S)nnc1-c1cccs1)N[C@H](c1ccc2c(c1)CCCC2)c1cccs1 24278247 BLZBNWUZTHEANP-OAQYLSRUSA-N 466.657 5.141 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606518 HBGGSOSLPOJUGH-MRXNPFEDSA-N 477.007 5.233 0 40 JKAB COC(=O)C[C@H](NC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12)c1cccs1 25195199 NSJYGPBFUCJDCC-NRFANRHFSA-N 476.554 5.015 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccc(F)cc3)nc2C(=O)Nc2cccc(C)c2)cc1 28403448 HFEJMEPTDGARRA-UHFFFAOYSA-N 475.614 6.928 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O 31163334 XJMYUPJDAFKICJ-HVPFRSNYSA-N 488.709 5.175 0 40 JKAB biogenic,in-vitro O=C(Oc1csc(=S)n1C(=O)c1ccccc1Br)c1ccccc1Br 32222313 BZMBJXFTPUHTII-UHFFFAOYSA-N 499.205 5.712 0 40 JKAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(Cl)c(Cl)c1)N2c1cc(Cl)cc(Cl)c1 32640829 PTJQDVGGDZWPAD-DLBZAZTESA-N 496.268 5.575 0 40 JKAB CC(=O)Nc1cccc([C@@H](C)N(Cc2ccccc2)C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)c1 32893118 CNTDGVRHVOJLAL-GOSISDBHSA-N 471.536 5.077 0 40 JKAB COc1ccc(-c2nc(NC(=O)C[C@H]3OC(=O)c4ccccc43)sc2-c2ccc(OC)cc2)cc1 32985993 LBAZIBPJWMAUPB-JOCHJYFZSA-N 486.549 5.735 0 40 JKAB CCOc1cc(-c2ccc(C)cc2)nc2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc12 32986759 CWVATLGPJPUWIJ-UHFFFAOYSA-N 481.596 5.580 0 40 JKAB O=C(COc1ccc(F)cc1)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1 33000409 APPIEFOMJOFEHT-UHFFFAOYSA-N 467.547 5.184 0 40 JKAB COc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1ccc(Br)cc1 33611983 KYRKSYBKGXXBCL-UHFFFAOYSA-N 485.241 5.571 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(C)n(-c4ccc(C)c(C)c4)c3C)C2=O)o1 33746847 HZYTXAGUHISIHD-WSDLNYQXSA-N 464.543 5.327 0 40 JKAB O=S(=O)(Nc1ccc(-c2nnc(SCc3c(F)cccc3Cl)o2)cc1)c1ccccc1 34791438 BNNBKHQTUGDVDC-UHFFFAOYSA-N 475.954 5.622 0 40 JKAB CCc1cccc(C)c1NC(=O)Cn1c2ccc(C)cc2c2ncn(Cc3ccccc3Cl)c(=O)c21 35371955 XOKVTMXUFWNZRF-UHFFFAOYSA-N 499.014 5.871 0 40 JKAB CCOc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)cc1 35646420 QOZVNWOVCZZPRD-MOSHPQCFSA-N 469.360 6.190 0 40 JKAB NC(=O)[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1)c1ccccc1 36646654 NYIXBNTXKCGXIL-LJQANCHMSA-N 455.370 5.560 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1 44883385 ZCSORHNUMWWZNK-HHHXNRCGSA-N 470.594 5.624 0 40 JKAB O=C(c1cccnc1Oc1ccc(Br)cc1)N1CCN(c2ccccc2Cl)CC1 46744202 HBMLEYJKXRGZFU-UHFFFAOYSA-N 472.770 5.252 0 40 JKAB CCN(Cc1ccccc1)[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)c1nnnn1C1CCCCC1 57589730 DMULUOALXXKQDC-SANMLTNESA-N 470.621 5.248 0 40 JKAB O=C(c1cc(F)ccc1Br)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1 58224574 IVLBGGKWAYNLLA-ZDUSSCGKSA-N 464.722 5.311 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(C(C)C)cc3)Oc3cc(C)ccc32)cc1 64985973 KCQLCQOORRILID-VWLOTQADSA-N 464.587 5.022 0 40 JKAB Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)N[C@@H](C)c4ccccc4)CC3)n2)cc1 65130848 PRGSOGFHHGTUCP-FQEVSTJZSA-N 467.573 5.201 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2ccsc2c1=O 67689810 PZYFGOQOPXZSHD-UHFFFAOYSA-N 486.018 5.208 0 40 JKAB O=C(N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1)C1(c2cccc(Br)c2)CC1 71924395 NDRRBXLMMFDMLV-MRXNPFEDSA-N 470.342 5.076 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccc(N(C(=O)OC(C)(C)C)C3CCC3)nc2)cc1 72215481 DLBNGEHZRKCDIS-QHCPKHFHSA-N 485.650 5.600 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1CCC[C@H](OC(=O)Nc2ccccc2)C1 77200167 LXEGUUAXIZVLQZ-MSOLQXFVSA-N 453.926 5.593 0 40 JKAB CC(C)c1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc1 79188537 SBDJBSCAMUHVMW-MEZORWJESA-N 490.596 6.438 0 40 JKAB COc1ccc(-c2nnc(CSc3nnc(-c4ccoc4C)n3Cc3ccccc3)o2)cc1 89544266 ZDFCJVBXUYLRPL-UHFFFAOYSA-N 459.531 5.246 0 40 JKAB CC[C@H](NC(=O)CSc1nnc(Nc2cccc(C)c2)s1)c1ccc(Br)cc1 89947798 CDMNARABBCFBBR-KRWDZBQOSA-N 477.453 5.712 0 40 JKAB O=C(N[C@@H](Cc1cccc(OC(F)(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749026 JAUYXFMCEZXVPZ-QFIPXVFZSA-N 471.431 5.120 0 40 JKAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2cccs2)N3)C1 100598179 CIQCHBQMFZXTHL-BYNIBCHQSA-N 452.546 5.646 0 40 JKAB COc1cc([C@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)ccc1OCc1ccccc1Cl 101494554 CUODCQBHLYSPEO-JOCHJYFZSA-N 479.367 6.229 0 40 JKAB CC1=NN(c2ccc(F)cc2)C(=O)[C@H]1[C@@H](c1cccc(O)c1)c1c(C)nn(-c2ccc(F)cc2)c1O 101827118 SBHURWKTKQLEFS-ILBGXUMGSA-N 488.494 5.041 0 40 JKAB CC1(C)CC2=Nc3ccccc3N([C@H]3OC(=O)c4ccccc43)[C@@H](c3ccc(Cl)cc3)C2=C(O)C1 102671069 MOBVOCFDAKRCNA-SVBPBHIXSA-N 484.983 7.475 0 40 JKAB CC1=C[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N2c2ccc(Cl)cc21 104170307 MADIIQGSOCQSKO-YUMYIRISSA-N 483.395 5.389 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1 106687001 YAGLYVQFSJAUKE-BKUYFWCQSA-N 467.930 6.013 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1sc2cc(Cl)ccc2c1Cl 108988569 UZDRSLQITNQQJE-UHFFFAOYSA-N 450.199 6.642 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 138155483 HFGSQOYIOKBQOW-LUQNLVPBSA-N 472.710 6.060 0 40 JKAB biogenic,in-vitro Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)[C@H]2[C@H]4CC[C@H](C4)[C@@H]2S3)c1 170620992 OIABOPRIYUXOBS-ATWSUFBFSA-N 497.085 6.163 0 40 JKAB O=C(NCCC1=CCCCC1)C1CCN(C(=O)c2csc(Nc3cccc4ccccc34)n2)CC1 199428185 DEFZVJCGYFSKNM-UHFFFAOYSA-N 488.657 5.899 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 222656238 LNDPOWGLOKUMJY-FQEVSTJZSA-N 471.812 5.358 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 222811903 BLKNJBZILJLWTI-SFHVURJKSA-N 452.982 5.204 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1C 223009704 HJGZKJGFROGDJX-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223065666 UOSHVROWPNMJDT-QZTJIDSGSA-N 465.421 5.321 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1Oc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223088497 GFMGAIRSLMZMQS-VWLOTQADSA-N 492.641 5.391 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1C 223145001 XNDWGHQGJIPMOF-RTBURBONSA-N 491.495 5.323 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 223227788 YIIXZDARBUJPCV-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223436580 XABUGZJEIDKUHF-RPBOFIJWSA-N 459.546 5.662 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2ccccc2O1 223682454 CPUHPKNYEXRCEK-HSZRJFAPSA-N 475.460 6.404 0 40 JKAB Cc1ccc(Nc2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)cn2)cc1 223989951 IYLRQEOHSGVMAB-UHFFFAOYSA-N 451.039 6.585 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 224287160 DTUIEZYVPMYCSV-SANMLTNESA-N 463.021 5.357 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224349748 WBLPMBQAFWVAIO-AWEZNQCLSA-N 490.258 6.032 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224382156 VMZQAQIDXJSNKN-SXOMAYOGSA-N 488.056 7.604 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 224445260 DNCLXSRZKLCNQU-DHIUTWEWSA-N 494.389 6.420 0 40 JKAB C[C@H](CNC(=O)c1ccc(CN(c2cccc3ccccc23)S(C)(=O)=O)cc1)c1ccccc1 224685023 PYGBBWCKRROHOF-OAQYLSRUSA-N 472.610 5.340 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224756415 INAIUKMCCHKXMJ-QFIPXVFZSA-N 452.664 5.403 0 40 JKAB Cc1cccc(CN(C(=O)CCCOc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224810514 DGJRVZUMJXWMDD-NDEPHWFRSA-N 472.629 5.319 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(C)cc1 225056892 WEAHXFJABFJXSC-HHHXNRCGSA-N 464.650 5.719 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 225129554 KMXPOJPTLZFQPJ-QHCPKHFHSA-N 477.432 5.629 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1 225225491 ATNRQPQYBGIZEB-CLJLJLNGSA-N 484.581 5.104 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 225255173 BUIGFGXFDAHBLZ-OAQYLSRUSA-N 451.007 5.295 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 225276225 WZMJFKLAUGZYCQ-HSZRJFAPSA-N 493.500 6.342 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 225489055 JLJKOQCKOQOKOF-NDEPHWFRSA-N 474.620 5.541 0 40 JKAB C[C@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCC3)cc2)C1 225526322 XXJFEKODPGSQIF-SFTDATJTSA-N 455.042 6.147 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)c1 225657112 ANQCKGQDIGDUTE-SXOMAYOGSA-N 481.625 5.182 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1C 225691005 RGPHTLBLCGWIRD-VSGBNLITSA-N 495.652 5.490 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 225716002 NSRUGZOOHZKJLE-MBSDFSHPSA-N 495.516 6.339 0 40 JKAB COc1cc(Oc2ccccc2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225920285 ZLOJIDZRPKEQDG-UHFFFAOYSA-N 466.950 5.678 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2cc(Br)ccc2-c2ccc(C(=O)O)o2)cc1 226355117 IAKACIUWNTYSSQ-UHFFFAOYSA-N 487.375 5.658 0 40 JKAB COc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1-c1ccc(C(=O)O)o1 226355640 FSZUANLQFJZKCY-UHFFFAOYSA-N 452.532 5.078 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC[C@@H](Cc3cncc4ccccc34)CC2)c1 257229834 FZQMWQPATCHTTA-JOCHJYFZSA-N 469.585 5.904 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2ccc(C(C)(C)C)cc2OCC(=O)O)C1 257264932 LWORHNAFUZPFFB-ZEVJAHDQSA-N 473.997 5.589 0 40 JKAB O=C(O)c1cnc(N2CCC[C@H]2c2ccc(Br)cc2)nc1CCc1ccccc1 257280788 OMLPCDKNCLAJTG-NRFANRHFSA-N 452.352 5.064 0 40 JKAB CC1(C)CCC(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(C(F)(F)F)cc3)N2)CC1 257299879 RSASOXPAKDNWBC-PMVMPFDFSA-N 490.614 5.929 0 40 JKAB O=C(c1ccc2nc(C(F)(F)F)[nH]c2c1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257310127 UDUAOSFMNQOWQN-LJQANCHMSA-N 471.870 5.669 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](CC)c1ccc(OC)c(C)c1)S(=O)(=O)c1ccccc1 260769658 QGQSVUZMHOAKTR-XMMPIXPASA-N 480.630 5.029 0 40 JKAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 408576357 XNGGSGRFDFDGIC-UHFFFAOYSA-N 463.371 5.693 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)NC1CCCCCCC1 408583288 GWDOAXVJOZMKJU-UHFFFAOYSA-N 491.053 5.089 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)c1cc(Br)ccc1OCc1ccccc1 408588252 VGKNHQMJIQVFCQ-UHFFFAOYSA-N 495.598 6.696 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(F)c1)c1ccc(Cl)c(Cl)c1 408592205 KPLLKVBKFRPQIH-UHFFFAOYSA-N 497.375 5.284 0 40 JKAB COC(=O)c1cccc(-c2ccc(/C=C(\Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)O)o2)c1 408631971 BWHFSQVVYAQWCU-UNOMPAQXSA-N 481.917 5.390 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(OCc5ccccc5)cc4)c3)C(=O)[C@@H]2C1 408684900 PTZIIBJSXJRWKR-CLJLJLNGSA-N 466.537 5.364 0 40 JKAB O=C(CCCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)N1CCCCCC1 408687804 VNJVNQOLBCMCNS-UHFFFAOYSA-N 480.219 5.859 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(Br)cc2)cc1C 408696964 CUDDTSVARBIZQN-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(C)cc2)cc1 408698923 SYWHTABFRKIJNO-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB CC(C)Oc1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408702657 CFTLEJRYGZJSLG-SANMLTNESA-N 481.017 6.154 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc3[nH]c4ccccc4c3c2)C1=O 408806824 BWCUFAYCOWCVAU-SVPNNHLASA-N 466.630 7.375 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 408923993 IXFNIVWAAVVWOU-UHFFFAOYSA-N 458.583 6.190 0 40 JKAB Cc1cc2c(nc3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n32)c(Br)c1C 408980373 VYTYJQFKEBUHMC-MKMNVTDBSA-N 454.176 5.143 0 40 JKAB Cc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 409005292 UNRXOUSZDJIUQA-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 409124695 BIIVWWCOGHEJSC-UHFFFAOYSA-N 450.604 5.317 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2cccc(NC(=O)c3ccccc3)c2)c2ccccc2)cc1C 409178620 HCCXMAYWCOHWFX-MUUNZHRXSA-N 463.533 6.337 0 40 JKAB Cc1cccc(-c2ccc(OC(=O)c3ccc(COc4ccc(Br)cc4)cc3)c(C)c2)c1 409178781 NIHVMUOEVJJFBT-UHFFFAOYSA-N 487.393 7.531 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2)N1CCN(Cc2ccccc2)CC1 409181368 BRYJDHGMPFOQER-GUPSYLSTSA-N 477.652 5.941 0 40 JKAB Cc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409183453 SENUYWBPCBUPDP-UHFFFAOYSA-N 489.062 5.061 0 40 JKAB O=C(CN1C(=O)N/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C1=O)Nc1ccccc1F 409211852 OWBJJVUINKPHKZ-PCLIKHOPSA-N 495.510 5.089 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 409338738 PFMAUGSUHPZEFA-UHFFFAOYSA-N 470.566 5.011 0 40 JKAB CCCN1C(=O)S/C(=C/c2cccc(OC)c2OCc2ccc(Cl)cc2Cl)C1=O 409340629 AARIVJHMZYTXMZ-VCHYOVAHSA-N 452.359 6.027 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 409378747 RCEUATLFQYHGTB-QFIPXVFZSA-N 470.978 5.695 0 40 JKAB CCN1CCCCN(C(=O)c2ccccc2C(F)(F)F)[C@@H](C(C)C)COc2ccccc2C1=O 643566315 HTRZAYGBHFRJMJ-JOCHJYFZSA-N 476.539 5.507 0 40 JKAB CCOc1cccc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)c1 643567924 ARSQOQWYCUWXCS-RRPNLBNLSA-N 469.629 5.577 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)CCc1ccc(Cl)cc1 643584648 RXZZHDVKINZICI-QHCPKHFHSA-N 471.041 5.461 0 40 JKAB O=C(C1CC2(C1)CC(c1ccccc1)C2)N1CCS[C@@H]1c1ccc(OCc2ccccc2)cc1 1889296625 MMUIZZARMUGUHY-QZTHLTTJSA-N 469.650 6.814 0 40 JKAB CCCOc1ccccc1CN1CCCC[C@H]2CN(CC[C@H]2OC)C(=O)c2cccc(c2)OCC1 2037981222 ZXCKUKUVPAPUOT-AHKZPQOWSA-N 480.649 5.017 0 40 JKAB CC(C)(C)[C@H]1CCc2nc3sc(C(=O)Nc4nccs4)c(N)c3c(C(F)(F)F)c2C1 664037 IGFQLIPBWGTJPY-VIFPVBQESA-N 454.543 5.757 0 40 JKAB COc1cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc(OC)c1OC 881714 CGXLUMUZGHPOOG-UHFFFAOYSA-N 497.960 5.301 0 40 JKAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3N2)c1 884171 YCNZYIRQRIZLQT-IEBWSBKVSA-N 462.497 5.526 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)c1C 888341 MDGJVYFWXKQMHC-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccc(Br)cc3)C2)cc1 970853 NQYHSYNGKGXMFJ-HSZRJFAPSA-N 485.403 5.306 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc(N)c2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 1222993 MIJXZAYTWHGNPN-UHFFFAOYSA-N 471.966 5.282 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 1223822 ZSRXLNBHDMCOIH-UHFFFAOYSA-N 472.614 5.338 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccc(F)cc3)cc2c1 1327190 JJXALEJWPBHXCU-UHFFFAOYSA-N 457.549 5.815 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C(=O)Nc3cccc(Cl)c3)C3CCCCC3)cc2c1 1327642 BPSCVVXRFQHSPT-UHFFFAOYSA-N 453.970 5.947 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cc1cccs1 1333799 JNEAFYWUEGBPNV-HSZRJFAPSA-N 456.608 5.320 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C)nnc1-c1cccs1 1342524 DTJSOVGOFAIKPA-UHFFFAOYSA-N 477.615 5.318 0 40 JKAB COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1Br 1516297 DEEJQCIPGQGFDS-HXUWFJFHSA-N 464.406 5.047 0 40 JKAB CCOC/C=C/c1ccc(-c2nc(-c3ccc(NC(C)C)cc3)c(-c3ccc(NC(C)C)cc3)[nH]2)cc1 1548719 RSJCLODJSVZNQA-BQYQJAHWSA-N 494.683 8.101 0 40 JKAB investigational CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1769824 GEWAOEBPEHSPBZ-UHFFFAOYSA-N 479.045 6.317 0 40 JKAB CC(=O)N(CC[C@@H](c1ccc(C)cc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC(C)C)cc1 1827834 QSAUDJHNRXGUEM-HKBQPEDESA-N 473.657 7.140 0 40 JKAB biogenic Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2C2CCCCC2)c(Br)c1 2074503 QHHYUQJCTGOSKW-UHFFFAOYSA-N 499.478 6.176 0 40 JKAB COc1ccc(NC[C@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3cc(C)cc(C)c32)cc1 2083415 XOPQLIBCOJIEDU-MHZLTWQESA-N 476.620 7.074 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 2336728 WHGXRCHZSISXMN-LOSJGSFVSA-N 456.546 5.660 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1 2435883 ZIBSSXHLQGSIJX-UHFFFAOYSA-N 488.613 5.593 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(F)cc4)N3C2=S)cc1 2446647 JOQYJIUXVFVITH-ZCYQVOJMSA-N 499.567 5.132 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccco1 2449498 FJGQEPXHCVTZPF-UHFFFAOYSA-N 456.930 5.418 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2-c2ccc(C)cc2)cc1 2450052 WTLSPAVSKQPEEZ-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB Cc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2C(C)C)cc1 2637226 SNDLTYGIZVMYBJ-UHFFFAOYSA-N 467.598 6.708 0 40 JKAB O=C(c1oc2ccccc2c1CSc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 2653633 UIFBJQVMQAULJT-UHFFFAOYSA-N 463.002 6.341 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OCC 2703506 UWXWRTTXRSYBDR-XMMPIXPASA-N 456.498 5.125 0 40 JKAB CCn1ncc(CN(C)C(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)c1C 2770111 JMJIRRCTZJFUGO-UHFFFAOYSA-N 477.406 5.770 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc3ccccc13)C1c3ccccc3C2(Br)c2ccccc21 3154904 VQNVEIPEKDGWDY-GMMLXXJASA-N 480.361 5.743 0 40 JKAB biogenic Cc1ccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)c(C)c1 3197202 BOWFJTKXGMZSOI-UHFFFAOYSA-N 475.661 7.816 0 40 JKAB CCOC(=O)Cc1csc(NC(=O)/C(=C/c2cccs2)c2ccc(-c3ccccc3)cc2)n1 3238901 KSTZQWFFORWMBL-XQNSMLJCSA-N 474.607 6.157 0 40 JKAB O=C1OC2=C(CCCc3ccccc32)[C@@H](N(c2ccccc2)c2ccccc2)C1(Cl)Cl 5390052 UGNUMWVKLSXPCG-XMMPIXPASA-N 450.365 6.672 0 40 JKAB CCc1ccccc1NC(=S)N(CCCN(CC)CC)Cc1cc2c(C)cc(C)cc2[nH]c1=O 6135456 OCXUEAIUAUNJHA-UHFFFAOYSA-N 478.706 5.638 0 40 JKAB O=C1O[C@H](c2ccc(Br)cc2)N(C(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21 8400150 YIKPCULLMUZSHD-AREMUKBSSA-N 484.349 6.632 0 40 JKAB COc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1 8443452 WZJOZGFTYZRZAC-UHFFFAOYSA-N 456.424 6.095 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3ccc(C)cc3o2)cc1 8612203 ROBYGIXOKBGDAJ-UHFFFAOYSA-N 467.477 5.730 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)nc2ccccc21 8758481 BHUWRBBAUYBEGN-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3O)nc2c1 8835149 RSHTYVDVMDLFHU-RIYZIHGNSA-N 485.609 6.413 0 40 JKAB Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 8896209 VPIZZLAVNLEJJI-UHFFFAOYSA-N 484.610 5.263 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cc1Br 8898353 PYSMHCBPCFMHCN-UHFFFAOYSA-N 496.858 5.474 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCc2ccccc2C1 8898469 VMULMOALOFWVMU-UHFFFAOYSA-N 452.649 5.113 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 8902764 XDUYCKRYRKSZMW-FMIVXFBMSA-N 473.485 6.193 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc(Cl)s1 8921040 TVOQXDRDYMUHDA-NRFANRHFSA-N 476.779 5.171 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccc(Cl)cc1 8923507 SAGGFAUKFOVMRD-QHCPKHFHSA-N 460.744 5.654 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 8928302 TVLOCWHSLXUVRO-NRFANRHFSA-N 498.029 5.409 0 40 JKAB COc1cccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2cccc(F)c2)c1OCc1ccc(F)cc1 8990658 YLNQCAZTQMATJP-QFIPXVFZSA-N 475.495 6.170 0 40 JKAB CCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 9007616 FYQZRWPJDDXPPI-BDYUSTAISA-N 462.977 6.770 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 9046641 KGZJODOEMITZMW-MFMCTBQISA-N 496.994 7.170 0 40 JKAB COc1cccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2cccc(C)c2)c1 9110024 NZPFYTQOCHXSLR-UHFFFAOYSA-N 455.561 7.443 0 40 JKAB Cc1ccc(S(=O)(=O)NC[C@H](Sc2nnc(-c3cccs3)n2C2CC2)c2ccccc2)cc1 9165268 QBAYYPFRPGVVGG-QFIPXVFZSA-N 496.683 5.462 0 40 JKAB O=C(COc1ccccc1C1SCCS1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 9165585 VZPWGRCGLSTFRR-UHFFFAOYSA-N 483.684 5.198 0 40 JKAB CSc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 9209430 AHEDDYVQMSXYIR-QRWLVFNGSA-N 486.387 5.002 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(COc4ccc5ccccc5c4)nc3c1[C@@H]2c1ccccc1 9281056 HTNRLZPWMSNAMH-AREMUKBSSA-N 472.504 5.848 0 40 JKAB COc1cccc(-c2c(NC(=O)c3ccc(OC)c(OC)c3)oc3ccc(Cl)cc3c2=O)c1 9327728 QDCFJXBKPYGYGL-UHFFFAOYSA-N 465.889 5.392 0 40 JKAB COc1ccc(NC(=O)c2c(-c3ccccc3)c3c4n(c(-c5ccc(Cl)cc5)cn24)CCCC3)cc1 9344361 OEPQPHPPWNJSTM-UHFFFAOYSA-N 496.010 7.325 0 40 JKAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)CC3CCCCC3)scc12 9381551 IYOWSVQRNIINCQ-UHFFFAOYSA-N 473.982 5.186 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2cccnc2)n1-c1cccc(Cl)c1 9382920 SQEGHTBEDYBXQG-UHFFFAOYSA-N 465.991 5.033 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3ccc(Cl)cc3)[C@@H](c3ccc(F)cc3)C2)cc1 9444072 MMHUENRNIORGIV-HSZRJFAPSA-N 454.954 5.958 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cn3)cccc2c1=O 9459638 YEVYZISCUKFAIZ-HNNXBMFYSA-N 462.889 5.001 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1 9469515 BOABDFSHLJMRLG-UHFFFAOYSA-N 454.555 5.372 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9488579 SUAMZSIBPYDXBA-JOCHJYFZSA-N 464.905 5.590 0 40 JKAB CCCCOc1ccccc1C1C(C(=O)OCC)=CN(Cc2ccc(F)cc2)C=C1C(=O)OCC 9497606 PMWXFAHCJHIECG-UHFFFAOYSA-N 481.564 5.498 0 40 JKAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 9500422 CBVXOCQMOKEURW-INIZCTEOSA-N 461.616 5.447 0 40 JKAB CCOc1ccc(NC(=O)CSCCCC(=O)Nc2c(Cl)ccc(C)c2Cl)cc1 9544492 AFUJITVLLIUUQK-UHFFFAOYSA-N 455.407 5.791 0 40 JKAB CCCN(CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccco1)Cc1nnc(-c2cccs2)o1 9593157 GVELEDOXVGHIBL-NRFANRHFSA-N 489.601 5.289 0 40 JKAB C[C@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21 9614463 DZUOPVNLBQYDKT-MYYSRTQBSA-N 484.777 5.356 0 40 JKAB COc1cc(-c2nnc(CSc3ncc(C(F)(F)F)cc3Cl)o2)cc(OC)c1OC 9630877 MAGPQONRKSWPTA-UHFFFAOYSA-N 461.849 5.122 0 40 JKAB COc1ccc(-n2c(S[C@@H](C(=O)N(C)C)c3ccccc3)nnc2-c2ccccc2)cc1Cl 9646065 CHHNBAJTGKYATI-JOCHJYFZSA-N 479.005 5.518 0 40 JKAB Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cc3Cl)cc2C1=O 9664708 BYSGGMHPXDJLLU-AWEZNQCLSA-N 497.334 5.286 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1cccnc1 9665391 NJPFBZRRIOOVAK-UHFFFAOYSA-N 485.491 5.267 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(-c4ccco4)n3C3CCCCC3)c2C)cc1 9953291 OWWOUADRQSCELG-UHFFFAOYSA-N 490.633 5.885 0 40 JKAB COc1ccccc1Nc1nnc(S[C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)s1 9956150 ZYUGUJYALVWRFW-NWDGAFQWSA-N 485.660 5.566 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)c3)nn12 10010312 CZDLNRRWOSYHLJ-UHFFFAOYSA-N 479.949 5.590 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2CC)cc1NC(=O)c1ccc(Cl)cc1 10060018 NUUGLEVIQWIASR-UHFFFAOYSA-N 458.967 5.354 0 40 JKAB O=C(CSc1nnc(Cc2ccc(Br)cc2)o1)Nc1ccc(Cl)c(Cl)c1 10475632 CZFBPRAAABXOJT-UHFFFAOYSA-N 473.179 5.461 0 40 JKAB CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)Nc1ccccc1OCC 11692376 NPBRRCYUOWPMPO-UHFFFAOYSA-N 499.607 6.999 0 40 JKAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)NCc2ccccc2Cn2cccn2)cc1 11742147 UCFCHISIRZBAJM-UHFFFAOYSA-N 482.559 5.476 0 40 JKAB O=C1c2cccc(N3CCN(Cc4cccc(F)c4)CC3)c2C(=O)N1Cc1cc2ccccc2s1 11786463 TZDFSXQVQGOFDZ-UHFFFAOYSA-N 485.584 5.159 0 40 JKAB COc1cccc(-c2[nH]nc3c2[C@H](c2cccc(O)c2)N(CCc2c[nH]c4ccc(OC)cc24)C3=O)c1 12321889 XNJJVXXDGLZWQP-NDEPHWFRSA-N 494.551 5.069 0 40 JKAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1cccc(C(F)(F)F)c1 12551943 AZBWYRUEJTYKFZ-AWEZNQCLSA-N 466.456 5.136 0 40 JKAB Cc1cc(NC(=O)[C@H](Sc2nccn2-c2ccc(Br)cc2)c2ccccc2)no1 12556708 SGOHVYGTLJEWRX-LJQANCHMSA-N 469.364 5.403 0 40 JKAB Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1 12624647 HSWOHWYWFAWPKV-UHFFFAOYSA-N 455.539 6.075 0 40 JKAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCc2c(C)cc(C(C)(C)C)cc2C)c(OC)c1 12658436 YWFMUHFYRNLMDK-RUZDIDTESA-N 496.673 5.544 0 40 JKAB COc1ccc(C(=O)N(Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1OC 12704309 OVZWYRCWRQUCDH-QHCPKHFHSA-N 484.643 5.269 0 40 JKAB O=C(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)N1CCN(Cc2ccccc2)CC1 12959958 FLQRUSKLEGLBEO-XNTDXEJSSA-N 491.429 5.386 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cn1nc(-c3ccc(C)cc3)n(C)c1=S)CC2 13071697 XICXFVGKSRGZET-AREMUKBSSA-N 486.641 5.549 0 40 JKAB CN(Cc1c(F)cccc1Cl)Cn1nc(Cc2ccccc2)n(-c2ccc(F)cc2)c1=S 13072615 MLVBJOZMYWXCGU-UHFFFAOYSA-N 470.976 6.015 0 40 JKAB COc1ccc([C@H](CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)c(C)c2)N(C)C)cc1 13074367 YOJVEJPEKBQUHT-UUPRAJRISA-N 494.639 5.597 0 40 JKAB COc1ccc(OC)c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@@H](C(C)(C)C)C3)c1 13146261 OXYXVHWHUVOIBS-QGZVFWFLSA-N 476.573 5.199 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)Nc2ccccc2)[C@H]3c2ccc(OC)cc2)cc1 13302877 GNBYKUGSHREUBX-XOOITPAGSA-N 467.569 6.532 0 40 JKAB Cc1cccc(C)c1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498131 VTVKAJFYWMCLLZ-AREMUKBSSA-N 464.606 5.880 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccc(Cl)cc4)cc23)cc1 13564702 JUZLUYIAHGSFRN-UHFFFAOYSA-N 454.961 5.632 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 13571819 GGKPXRVPDABGKM-FQEVSTJZSA-N 496.386 5.517 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3cc(C)ccc3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609944 LXZBEEQNJMCPCD-UHFFFAOYSA-N 478.639 6.294 0 40 JKAB COc1ccc(-c2nc(/N=c3\cc(-c4ccc(OC)c(OC)c4)oc4ccccc34)sc2C)cc1 13726070 KFPQKWJDCJLJJA-QUPMIFSKSA-N 484.577 6.790 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1cccc2ccccc12 14277144 AAEARRDUURNZLM-UHFFFAOYSA-N 498.627 5.428 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3cccc(Cl)c3)cc2)cc1 15439062 QRDSMPMFSSWVRZ-UHFFFAOYSA-N 477.007 5.021 0 40 JKAB COc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1Br 16226712 FZBYFOMPYVRQGZ-UHFFFAOYSA-N 465.756 5.498 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)ccc4Cl)cc3n2)cc1C 16312680 TVDOAFISKAJKBI-UHFFFAOYSA-N 455.743 5.706 0 40 JKAB CCCC[C@](CC)(CCCNC(=S)Nc1ccccc1)CNC(=S)Nc1ccccc1 16637634 FTLCYMMPTDIEBO-RUZDIDTESA-N 456.725 6.326 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccc(C)cc2)cc1 16788850 FSKXCWGXXUAMAX-UHFFFAOYSA-N 463.990 6.270 0 40 JKAB COc1cc(CNC[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)cc(OC)c1OC 16948589 MPWSUTJLNFWPHG-GGCFSWKVSA-N 465.678 6.636 0 40 JKAB Cn1c(SCC(=O)c2cccs2)nc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1=N 19897666 ZMDMHKSSDGJBPE-UHFFFAOYSA-N 469.595 5.213 0 40 JKAB COc1ccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1-c1ccc(CO)o1 20151126 SCBBAFDLSDEAEJ-WEVVVXLNSA-N 484.335 6.666 0 40 JKAB Cc1ccc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1Cl 20234674 NFEBBXHIQDCGFK-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4ccccc4C)cc3c2)cc1C 20447987 HUNOYXZHOWPFFT-UHFFFAOYSA-N 480.611 5.604 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20484273 COZKUAIILWAOFW-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 20491369 QNOOUJXNHXMFRN-FTJBHMTQSA-N 496.636 5.790 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2cccc(C)c2C)cc1 20495716 XWVFRQFKTYBRDF-AREMUKBSSA-N 478.658 5.711 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 20528502 SOPHNWZETQPYMK-GIJQJNRQSA-N 497.639 5.364 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCC(c2noc3cc(F)ccc23)CC1 20731086 XVYFBGBZLCCRHQ-OAQYLSRUSA-N 472.314 5.216 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccc(Cl)c1N1CCCCC1 21595908 SATTXCPZFALDGZ-UHFFFAOYSA-N 451.792 5.889 0 40 JKAB CCOc1ccc([C@@H](CNC(=O)c2ccc(OC)c(Cl)c2)c2c[nH]c3ccccc23)cc1OC 21789298 WBCZIRIWYAQRLF-HXUWFJFHSA-N 478.976 5.799 0 40 JKAB Clc1ccc(COc2ccc(CNCCSc3nnnn3-c3ccccc3)cc2)c(Cl)c1 22107759 JUSGQSLKKSSEKW-UHFFFAOYSA-N 486.428 5.430 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22310912 SZDFYVUKAKPKBK-HSZRJFAPSA-N 487.021 5.120 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C(C)(C)C)cc4)cc3n2)cc1 22537673 XOVAFHPBCKGZAC-UHFFFAOYSA-N 455.606 6.125 0 40 JKAB Cc1ccc2c(CSc3nnc([C@H](C)N(C)C)n3-c3ccc(F)cc3)cc(=O)oc2c1C 23483168 ZNTCQICJEINPGQ-INIZCTEOSA-N 452.555 5.045 0 40 JKAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)[C@@H]1C 23956166 LCDFURMWZBNWHD-IIDMSEBBSA-N 456.995 5.714 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1C(=O)N1CCCC1 26115343 VFBBZOOIBMRESC-UHFFFAOYSA-N 452.601 5.112 0 40 JKAB COC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 26964468 UNWLZWPPSNCFPO-QHCPKHFHSA-N 492.988 5.016 0 40 JKAB Cc1ccccc1CSc1ncc(Sc2ccccc2)c(C(=O)Nc2nccs2)n1 28580704 XFJQRVABHUPMHM-UHFFFAOYSA-N 450.614 5.937 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)N3N=C(c4ccco4)C[C@H]3c3cccs3)s2)cc1 29828153 RBDDCBYABIVMFG-KRWDZBQOSA-N 497.627 5.415 0 40 JKAB Cc1noc(C)c1CSc1ncccc1C(=O)NCCSCc1ccc(Br)s1 30201656 XGGKHYOHXQIGKF-UHFFFAOYSA-N 498.493 5.466 0 40 JKAB COc1cc(C[C@H]2c3cccc(Oc4ccc(C)cc4)c3CCN2C)ccc1Oc1ccc(C)cc1 31720530 HPCZXESYHGOMBO-LJAQVGFWSA-N 479.620 7.668 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3Cc3ccc(Br)cc3)CC2=O)c1 33004244 SCMFYOAQOZXAEO-GOSISDBHSA-N 476.374 5.376 0 40 JKAB CCOc1ccc(Oc2ccc(NCc3cc(=O)n4cc(Br)ccc4n3)cc2)cc1 33040268 JDGVDNBTXLAGNB-UHFFFAOYSA-N 466.335 5.260 0 40 JKAB CCCn1c(SCc2ccc(N3CCCC3=O)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114553 GNHDDGLDFFACTM-UHFFFAOYSA-N 472.614 5.231 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)NCc3ccc(Cl)c(Cl)c3)cc1)=NCC2 33745381 WZBCBXCVIASCAH-UHFFFAOYSA-N 498.410 5.920 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc2oc(Nc3ccc(Cc4ccncc4)cc3)nc2c1 33880330 OASSLCQJEUBZMO-UHFFFAOYSA-N 486.553 5.367 0 40 JKAB CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 33902372 PYXFVCFISTUSOO-FUGCFWOQSA-N 460.743 6.501 0 40 JKAB in-vitro O=C(c1cc(F)c(F)c(F)c1F)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 34738105 OEEMHTKZNBDQSK-XZDIXPIBSA-N 464.462 6.680 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)Nc1ccc(Cl)cc1 35399962 YYQVIFOFBGVQJU-UHFFFAOYSA-N 456.933 5.000 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2C(F)(F)F)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 35646592 RMTQUPZSQHQRLH-ZDLGFXPLSA-N 493.850 6.419 0 40 JKAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1N=C(c2cccs2)C[C@H]1c1cccs1 35770822 UZRLEAKDVWEPLV-PXNSSMCTSA-N 471.673 5.230 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc(-c2ccc(Br)cc2)o1 57317063 BLSRSTVWQXNPCK-LBPRGKRZSA-N 469.162 6.100 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc3ccc(NC(=O)C4CCCCC4)cc3s2)c1 59483444 LCLOBDBXCTZHHG-UHFFFAOYSA-N 485.631 5.563 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1 62588291 AMPNDCJFCHLMCF-AHWVRZQESA-N 475.386 5.619 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)cc1Cl 67209131 GPXHEIBXJDYQTL-UHFFFAOYSA-N 471.991 5.148 0 40 JKAB COc1ccc([C@@H]2CC(c3cccc(Br)c3)=N[C@@H](c3ccc(Cl)cc3)N2)cc1 80324765 KCCCROABWFVQOV-GMAHTHKFSA-N 455.783 6.334 0 40 JKAB CC1(C)CC(=O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 85559653 AKFPPARWAOGYCP-QMTZRBPCSA-N 454.695 6.529 0 40 JKAB biogenic COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cccc4ccccc34)cc1)=NCC2 95929423 RXJKHZRGPSZJOS-UHFFFAOYSA-N 465.553 6.089 0 40 JKAB Clc1ccc(C2=C[C@@H](c3ccccc3Cl)n3nc(-c4ccc(Cl)cc4)nc3N2)cc1 100827349 DJNNXKFQDAIMHL-NRFANRHFSA-N 453.760 6.961 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102085456 GEGJQTMGEAKWLA-LRXQMTBVSA-N 476.532 5.289 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@@H](C)CC3=Nc3ccccc3N2C(=O)COc2ccccc2)cc1 102676707 FZPYWGYRJFTIJD-SLQAJWMNSA-N 468.553 6.177 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)CSc3nnc(N)[nH]3)[C@H](c3cccs3)C2=C(O)C1 102693459 CHMYRMNXHYEECD-HXUWFJFHSA-N 480.619 5.033 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 102759950 NUSLVQVAMIDFEU-BHIFYINESA-N 452.432 5.065 0 40 JKAB COc1ccc(C)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 104305762 CQKXOYVLELRYSK-SDXDJHTJSA-N 468.509 5.427 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccccc3)o2)C(=O)N1Cc1ccc(I)cc1 106753145 RTCIYUJSHJPUMU-UNOMPAQXSA-N 487.318 5.788 0 40 JKAB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)c3c(sc4ncn(CCc5ccco5)c(=O)c34)C[C@H]12 108238968 RBHRLCFHKQSZOZ-PZNASWHRSA-N 486.637 5.872 0 40 JKAB biogenic O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccc(I)cc1 108280940 KCRXBDLNJILPIZ-UHFFFAOYSA-N 499.805 5.062 0 40 JKAB CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccccc1N(C)C(=O)c1ccc(Br)o1 108468617 KFVCDDJFWFPANT-UHFFFAOYSA-N 495.295 5.610 0 40 JKAB COC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C 123297457 JFWMQMQYQMZQHZ-SBPFXFOVSA-N 476.654 5.318 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)c(OCC)c1 214714830 HKVNAAZSNAVFSP-VXLYETTFSA-N 452.359 6.027 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N(C)C2CCCCC2)cc1 216407543 KHAAIAPJRIAERW-UHFFFAOYSA-N 492.641 5.495 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 222476318 SCSKQCVAAVBTGD-AREMUKBSSA-N 479.020 5.194 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 222782552 XKRNZUUOUDOGAW-DEOSSOPVSA-N 491.503 6.556 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 222984552 PSZPJARHQANUHH-LEWJYISDSA-N 474.399 6.016 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223023582 NLJLBOBPTBYFCH-CYBMUJFWSA-N 490.258 6.175 0 40 JKAB CC[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C)c1ccc2c(c1)CCCC2 223067621 AZBLEHDQXSGAKT-AREMUKBSSA-N 476.642 5.864 0 40 JKAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 223217837 AZLNPUAGDVJIIA-VXKWHMMOSA-N 474.461 5.103 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 223224559 LBKQVUNLQLCALW-HXUWFJFHSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)cc(C)c1C 223241421 ASMMVWMJMRTLAD-AZUAARDMSA-N 489.454 5.085 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(CC)cc1 223262538 GOTRWFGMDKGMOU-MUUNZHRXSA-N 456.630 5.266 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 223273050 OPPLNWUZUWTPMY-HXUWFJFHSA-N 453.435 5.170 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 223428120 HWVNUSBUJQJZFZ-IGKIAQTJSA-N 472.629 5.237 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 223538333 KVCIDMYURCQHJE-HXUWFJFHSA-N 469.384 5.233 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2ccc(Cl)cc2C)cc1 223600296 NHAQGTPVCPINQF-HXUWFJFHSA-N 471.022 5.072 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 223637667 HJXORMBVZIUVJR-XMMPIXPASA-N 487.402 5.451 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223833904 PDLFMAVGEIOYME-JWQCQUIFSA-N 485.565 5.616 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c1C 223938135 OEUBFBFZZSPYLL-GOSISDBHSA-N 477.432 5.465 0 40 JKAB COCc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 223968707 RNOQDUUITMGSTM-UHFFFAOYSA-N 458.967 5.156 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)[nH]c(C)c2I)c1 224225428 RYPNPKKWDAZNTB-VQTJNVASSA-N 488.398 5.117 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 224390854 ZZAXKSIVTSEWDF-RUZDIDTESA-N 478.633 5.473 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 224395850 MOFXYGMQOLYFLD-JOCHJYFZSA-N 481.489 5.787 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1COc1cc(C)cc(C)c1 224538286 BGQJWJBIGHOOBO-UHFFFAOYSA-N 491.540 5.107 0 40 JKAB CC(C)C[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccccc1 224544437 ZUNVRKJVOBMNNA-QGZVFWFLSA-N 499.445 5.163 0 40 JKAB CCCC[C@H](CC)CNC(=O)CCCN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 224846709 PXKVVFYVWHHOHB-HNNXBMFYSA-N 470.985 5.238 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224880203 CXLCNPQBDBVARY-CYBMUJFWSA-N 492.230 5.623 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)c1ccccc1-c1ccccc1 224905526 IJORYMXMAHXLEP-UHFFFAOYSA-N 476.642 5.630 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 224930447 QINNEVIOFSXJPK-HNNXBMFYSA-N 499.841 6.195 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccn(C)c3)cc2Cl)CC1 225001633 WADOTKIIIZZMIS-ZEQRLZLVSA-N 466.054 5.487 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1OC 225152097 XAWCXRXREVUCCN-JWGURIENSA-N 482.492 5.606 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1 225225415 ATNRQPQYBGIZEB-FTJBHMTQSA-N 484.581 5.104 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC2CCCCC2)cc1 225347448 CNUDCJABWDUHTQ-HHHXNRCGSA-N 464.650 5.447 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc3ccccc3c2Br)[C@@H](C)C(=O)NC(C)C)c1 225509566 NSLUCNIZQPGVIG-IBGZPJMESA-N 497.433 5.231 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1Cl 225595754 FUZCXCCCLYFZLI-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C1CCCCC1)Nc1ccccc1F 225616277 PZFDHZWAPAGMGK-FTJBHMTQSA-N 491.636 5.529 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225659484 FREPALPYTJZPGJ-YADARESESA-N 456.602 5.224 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225667013 AWUKPKXTNWLYII-QVKFZJNVSA-N 453.385 5.397 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 225752425 VQADTMGHXBBJGW-SBUREZEXSA-N 495.060 5.443 0 40 JKAB CC[C@@H](NC(=O)c1cccc(OCc2ccccc2Cl)c1)c1ccc(S(C)(=O)=O)cc1 225780022 JGCUOSBHAVGQSG-HSZRJFAPSA-N 457.979 5.204 0 40 JKAB C[C@@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)C1 225978604 VITDDIAUUFTZFK-MRXNPFEDSA-N 495.590 5.669 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 251984845 GVHAYVIYXKDIQR-VMGOQZOXSA-N 453.582 5.530 0 40 JKAB O=C(O)c1cccc(F)c1OCC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1Cl 257244181 IKFPXNGUIOSYDC-UHFFFAOYSA-N 480.923 5.309 0 40 JKAB Cc1cc(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c(C)n1C 257277167 NWSRGTHAYIOJAG-UHFFFAOYSA-N 473.661 5.352 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2cc(Cl)ccc2Cl)C1 257286768 PMYWMGCPUXBGCC-JWQCQUIFSA-N 485.411 5.378 0 40 JKAB O=C(c1ccc(Cc2ccc(F)cc2)nc1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257292435 QLLUJIRWHQCSJE-QFIPXVFZSA-N 473.523 5.549 0 40 JKAB O=C(CCc1nc2ccccc2[nH]1)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257304018 SJSSDOSPSBXWMC-XMMPIXPASA-N 478.518 5.864 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)Cc2ccc(Cl)cc2)c(C)c1 260833476 WXQZSZWEDAKJQT-OAQYLSRUSA-N 497.060 5.434 0 40 JKAB CCCc1nc(S/C(=C\c2c(C)n(Cc3ccccc3F)c3ccccc23)C(=O)O)n[nH]1 408630492 AJTLADYKPCCZJE-BKUYFWCQSA-N 450.539 5.426 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(Br)s2)C(=O)O)n[nH]1 408633516 ZDXJIDLSMIHIGN-GHXNOFRVSA-N 472.773 5.176 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Cl)cc2Cl)C(=O)c2ccccc2)cc1 408680025 FVBLQCIIENQQEQ-JOCHJYFZSA-N 461.366 5.600 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5cccc(C)c5C)cc4)c3)C(=O)[C@@H]2C1 408686410 SKDJXZXSBZIAQN-CLJLJLNGSA-N 480.564 6.194 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(F)c3)nc2-c2ccc(Br)cc2)c1 408697919 MUHIPJFHZHHOAN-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408704178 KRODPNABBMEQFT-HHHXNRCGSA-N 479.045 6.709 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)cc1 408732943 UPTGQRXBWZAYHJ-QUKDMSEQSA-N 499.950 5.179 0 40 JKAB O=C(CCSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408926194 QBLPOOICROGSAJ-UHFFFAOYSA-N 497.041 6.415 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 408934642 FLMFUCDOAHOMRR-UHFFFAOYSA-N 499.419 5.976 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)O1 409005792 WASBQHCHRKQWSN-NHDPSOOVSA-N 488.754 6.579 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)Cc2cccc(C)c2)cc1 409062846 BRNLATHEFWYYPG-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB O=C1N/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1C1CCCCC1 409087968 DFCDZJRDXIEGTF-STZFKDTASA-N 455.352 5.254 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)cc1 409103656 AWKSGXYTPRJQTG-UHFFFAOYSA-N 470.642 6.077 0 40 JKAB CCOc1cc(OCC)c(C[C@@H]2SC(=O)N(c3ccccc3OC)C2=O)cc1Br 409141179 MJIRETZVUVCDGN-IBGZPJMESA-N 480.380 5.066 0 40 JKAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O 409150962 FMSYKDYOBLRACQ-BXUJETTOSA-N 489.391 5.301 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 409177273 GLIDEDSFHVCECK-PMERELPUSA-N 460.621 7.658 0 40 JKAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c2ccccc21 409181687 GBSZGHKQTYUQKX-ODLFYWEKSA-N 484.375 5.099 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)cc2)C1=O)Nc1ccccc1Cl 409236216 DZDKRTLZTIZSMS-LPYMAVHISA-N 496.947 5.733 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2)cc1 409265082 SEJWUCFPQLIBPP-SZXQPVLSSA-N 490.625 5.439 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1 409273833 LVMOJISYAZRCAE-QFEZKATASA-N 499.567 5.812 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409317623 QSKCDGFVUWEEOP-UHFFFAOYSA-N 492.519 5.247 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O 409350028 SHVSWAJEGQCQTJ-NDENLUEZSA-N 452.919 5.583 0 40 JKAB Cc1cc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c(C)c1 409388302 LIMMIQQTQLQROG-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2n[nH]cc2c1)c1ccc2ccccc2c1 621990004 WCLXDVPIXKQXKR-MHZLTWQESA-N 473.536 5.177 0 40 JKAB O=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1ccccc1Cl)CC2 643558700 UJUYDMNRZSODGD-UHFFFAOYSA-N 489.443 5.989 0 40 JKAB O=C(N1CCC[C@@H](c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1)C1(c2ccccc2)CC1 2037845707 HAMOCJMKEDXFMN-LJQANCHMSA-N 456.977 5.488 0 40 JKAB CCOc1ccc(CN2CCCCCCCN(C(C)=O)c3ccc(Nc4ccccn4)cc3C2)cc1 2037931581 TWFFZMYERZUYMH-UHFFFAOYSA-N 486.660 6.543 0 40 JKAB Cc1ccccc1OCC(=O)Nc1cc(Sc2ccccn2)cc(S(=O)(=O)c2ccccc2)c1 706627 ZMPLDUSFMXIMPC-UHFFFAOYSA-N 490.606 5.392 0 40 JKAB CC1(C)CC(=O)c2c(oc3c2cc(NS(=O)(=O)c2ccc4ccccc4c2)c2ccccc23)C1 834444 DGRFMIBTNJTHDA-UHFFFAOYSA-N 469.562 6.695 0 40 JKAB CCn1c(CNc2ccccc2Cl)nnc1S[C@H](C)C(=O)Nc1cccc2ccccc12 900376 RSSUFPVVQWGICK-MRXNPFEDSA-N 466.010 5.836 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 944126 QSWCOHMMKRVAQM-UHFFFAOYSA-N 490.581 5.672 0 40 JKAB Brc1cccc(Nc2nc3nonc3nc2Nc2cccc(Br)c2)c1 1020864 RTKKZRMKSCPJSU-UHFFFAOYSA-N 462.105 5.025 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1 1221430 IIBXVFWYRKDHKP-UHFFFAOYSA-N 495.402 5.436 0 40 JKAB Cc1cc(=O)n2c(C(=O)Nc3ccc(C(C)C)cc3)c(C(=O)Nc3ccc(Cl)cc3)sc2n1 1320953 KZYPEPURQQFYNS-UHFFFAOYSA-N 480.977 5.346 0 40 JKAB Cc1cccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)Nc2cccc(Cl)c2)c1 1352864 XJFYMQNURIQEHN-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccc(Br)cc3)cc12 1366462 IWAKFXPRBFDOKZ-UHFFFAOYSA-N 465.347 5.343 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375239 WARLSYMXZYXNBC-HSZRJFAPSA-N 478.666 5.492 0 40 JKAB Cc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc(I)cc3)c2)c1 1431080 IVDXVVNBQNKVQM-UHFFFAOYSA-N 456.283 5.104 0 40 JKAB CC[C@H](N[C@H](C)c1ccccc1)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 1643424 LEEIPUVFEJZPMX-GIGWZHCTSA-N 479.620 7.157 0 40 JKAB COc1ccc(-n2c(SCCc3ccccc3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)cc1 1814846 BXRCBKRVBIAVFK-JOCHJYFZSA-N 492.666 5.888 0 40 JKAB Cc1cccc(-n2c(SCc3ccc4c(c3)OCO4)nc3sc4c(c3c2=O)CCCC4)c1 1832520 RTCYRAXBRGDKFB-UHFFFAOYSA-N 462.596 5.655 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(C)cc3)nc2c1 1839914 CDZOENNMBYYELS-JXMROGBWSA-N 453.325 6.771 0 40 JKAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1ncnc2sc3c(c12)CCC3 1896285 WUFLXODNIXFMAH-UHFFFAOYSA-N 481.624 5.426 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 1913250 RYPVWTDCGDEKKQ-UHFFFAOYSA-N 452.595 5.143 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)sc(C)c1C 1927132 HYAQATHCKLELHY-UHFFFAOYSA-N 483.640 5.944 0 40 JKAB O=S(=O)(c1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1 2054607 CWGUOWYPSBPGPD-UHFFFAOYSA-N 471.361 7.411 0 40 JKAB O=S(=O)(Nc1cc2c3c(oc2c2ccccc12)CCCC3)c1ccc(Br)cc1 2184786 MUSSCAWFIYJVHV-UHFFFAOYSA-N 456.361 6.028 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(SC)cc2)cc1 2198804 SAXLZUQHMYSWEK-SANMLTNESA-N 485.605 5.928 0 40 JKAB COc1ccc(-n2c(SCc3ccccc3C)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 2249772 SWEUAONIFIWSSR-UHFFFAOYSA-N 494.660 6.877 0 40 JKAB COc1ccccc1CNC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2290212 ITJOYTYITVKTDN-UHFFFAOYSA-N 492.366 5.401 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2ccccc2OC(C)C)cc1 2417402 BYZLAOPHTSUYIA-UHFFFAOYSA-N 472.585 6.109 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@H](C)C(=O)NCCC2=CCCCC2)nnc1-c1ccncc1 2634117 QFPHSAVXOAYYOP-GOSISDBHSA-N 482.053 5.778 0 40 JKAB Cc1cc(C(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)c(C)n1Cc1ccc2c(c1)OCO2 2634419 UPDRVMIQNAPSPQ-UHFFFAOYSA-N 493.987 5.773 0 40 JKAB CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1 2640221 FGOMUAXZKJSZTR-UHFFFAOYSA-N 453.322 6.682 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(oc4ccccc43)c2=O)cc1C 2715927 XSELVARYDCRWQD-UHFFFAOYSA-N 489.984 6.133 0 40 JKAB Clc1ccc(OCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1 2784277 HEXICXNPAXPZAG-UHFFFAOYSA-N 483.036 8.031 0 40 JKAB Cc1sc2ncnc(N3CCN(c4ccccc4C(F)(F)F)CC3)c2c1-c1ccc(F)cc1 2889085 OHEIPELHDWPDAX-UHFFFAOYSA-N 472.511 6.151 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4C)c3N2)cc1OC 3012548 LEIYTKVWJWPMAI-XLIONFOSSA-N 460.456 5.121 0 40 JKAB COc1ccc(OC)c(NC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)c1 3012787 JMIJLCXVSSCFFB-FXAWDEMLSA-N 460.456 5.121 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3ccc(SC(F)F)cc3)c3ccccc3n2)cc(OC)c1OC 3210051 BFULHQDPDNYVAR-UHFFFAOYSA-N 496.535 6.495 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)c1 3284490 DAKDDKCHSNWEMX-UHFFFAOYSA-N 453.010 5.476 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1 3287660 CPDSZQDJUZTJHY-UHFFFAOYSA-N 498.601 5.063 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)nc3ccccc3c2=O)cc1 3292638 ABXMUHNRNNCYOU-UHFFFAOYSA-N 497.620 5.788 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc2sc3c(c2c(=O)n1-c1cc(C)ccc1C)CCC3 3304109 OJAGOTCTNNTPSC-UHFFFAOYSA-N 490.650 6.056 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2COC(=O)c2ccc(OCc3ccccc3)cc2)cc1C 3441904 GWRLZAXJAYDKDZ-UHFFFAOYSA-N 488.587 7.092 0 40 JKAB COc1ccc(Br)cc1CN(C)C(=O)c1cccc(CSc2ccc(C)cc2C)c1 3456935 GTHDVRMDACZSJI-UHFFFAOYSA-N 484.459 6.639 0 40 JKAB O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 8396521 UCBUARSUACLJAZ-BUVRLJJBSA-N 498.922 5.868 0 40 JKAB Cc1ccc2c(nc3s/c(=C/c4cccc(OCc5ccc(Cl)c(Cl)c5)c4)c(=O)n32)c1C 8425982 PYPKYMXYCKBEPV-WSDLNYQXSA-N 481.404 5.960 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@]2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1 8438020 DGXHJFFWVVGBOW-YPKVGQCMSA-N 457.580 5.575 0 40 JKAB O=C1Nc2ccc(Br)cc2[C@@]12Oc1ccc(Cl)cc1[C@H]1CC(c3ccccc3)=NN12 8717664 CNZXEXKWDVNICG-NFBKMPQASA-N 480.749 5.451 0 40 JKAB CC(C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(C(C)(C)C)cc3)cc1)C2=O 8722044 JRDYPVXBTIUGIU-UHFFFAOYSA-N 457.526 6.142 0 40 JKAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccccc3C)CC2=O)c1 8752434 AZMYPDCFCFHNDQ-QHCPKHFHSA-N 453.586 6.033 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)nc2ccccc21 8758473 CTWBPORTZPVMQC-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB COc1ccccc1OCCCCn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 8759557 OEEJBUQXKQXEBV-HXUWFJFHSA-N 473.548 5.564 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)Nc1ccc2c(c1)CCC2 8825395 XVRHEYLRBUUKIV-UHFFFAOYSA-N 452.649 5.655 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2Cc2c(C)c(C)cc(C)c2C)CC1=O 8828207 BNHNEMPDBPXYCK-JOCHJYFZSA-N 453.586 5.847 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)ccc3o2)cc1 8833143 XIHGVCYTHSPZMB-UHFFFAOYSA-N 487.968 6.437 0 40 JKAB O=C(c1nc(SCc2ccc(F)cc2)ncc1Cl)N(Cc1ccccc1)Cc1ccco1 8867583 MQUNTBOBFCMTKA-UHFFFAOYSA-N 467.953 5.997 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)NC1C2CC3CC(C2)CC1C3 8896200 LSGADTREDQWACN-DUXPYHPUSA-N 475.441 6.082 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(COc3ccccc3Cl)n2C)c2ccccc2)cc1 8897520 VHVBNLFUISAABH-QHCPKHFHSA-N 479.005 5.828 0 40 JKAB O=C(Nc1nc2ccc(NC(=S)NC(=O)c3cccc(Cl)c3Cl)cc2s1)c1ccco1 8902852 ZARGFUFRXWHRDG-UHFFFAOYSA-N 491.381 5.575 0 40 JKAB C[C@H](NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F)c1ccccc1 8926508 ZRCDCKCSEOJNMB-JCURWCKSSA-N 483.321 6.341 0 40 JKAB C/C=C(C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C 9133368 QDBZGOIMALIBKV-ICAMFPGNSA-N 455.639 6.404 0 40 JKAB biogenic CCCCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 9209568 IPCJQWFTUCRYIE-MHZLTWQESA-N 482.580 6.514 0 40 JKAB O=C(Nc1ccccc1Cl)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238318 SJSNOINIHIZQNB-UXHICEINSA-N 465.941 5.135 0 40 JKAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1 9367628 ZVCWKSMKDOFOQZ-HSZRJFAPSA-N 485.403 5.306 0 40 JKAB O=C(CCc1cccnc1)Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 9367731 XPPWUHYEOKAWAE-UHFFFAOYSA-N 499.036 5.097 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1cccc(N2C(=O)CCC2=O)c1 9368074 GDVVLMULCOSUJS-UHFFFAOYSA-N 453.523 5.383 0 40 JKAB Brc1ccc2c(c1)[C@H]1CC(c3ccncc3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 9461652 GJTWBJGEHPVDAM-XMMPIXPASA-N 489.417 5.380 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccc(Br)cc1F 9508140 QTONEHIGSZEBAF-UHFFFAOYSA-N 486.341 6.068 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)c1 9510812 MTMKHZKVQNQQCC-QFIPXVFZSA-N 454.507 5.551 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(C)C)no2)nc2sc(C)c(-c3ccc(F)cc3)c2c1=O 9587485 UNIHWLHXAAGUSX-UHFFFAOYSA-N 486.594 5.435 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)on1 9587953 NMQHOHYJKKOYDA-UHFFFAOYSA-N 468.966 5.055 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2)s1)N1CCC[C@H](c2nc3ccccc3s2)C1 9792558 QHRZSYGJMXBRJT-HNNXBMFYSA-N 467.645 5.390 0 40 JKAB CC(C)(C)OC(=O)N1[C@@H](C(=O)NCc2ccc(F)cc2)CS[C@@H]1c1ccc(Cl)cc1 9851176 DOWFWXKKBKPDMT-UYAOXDASSA-N 450.963 5.147 0 40 JKAB CSCC[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NC1CCC(C)CC1 9892231 CXPWWUABWORGRH-CEYGAMHZSA-N 482.734 5.701 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)cc1Cl 10111829 OIUMEQIUJYJVBW-FQEVSTJZSA-N 499.076 6.019 0 40 JKAB COc1ccc([C@H](CC(=O)NCCc2ccccc2)Sc2nnc(-c3ccccc3)[nH]2)cc1 10381812 MBQWGXJUBVNSAR-QHCPKHFHSA-N 458.587 5.063 0 40 JKAB O=C(Cc1csc(COc2ccc(F)cc2)n1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 11000673 OXMULGNMAKXEQY-UHFFFAOYSA-N 498.583 5.573 0 40 JKAB Cc1c(-c2ccc(-c3ccc(Cl)cc3Cl)o2)nc2ccc(Br)cc2c1C(=O)O 11692928 CXPJGANTXBESOM-UHFFFAOYSA-N 477.141 7.238 0 40 JKAB Cc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)c(C)c1 12112487 ZVNWVPDCCUPMMO-UHFFFAOYSA-N 477.611 5.257 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 12193569 QIHDAKIWNLMIBU-IXCJQBJRSA-N 477.004 7.160 0 40 JKAB COc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(C)cc4)c3c2N)cc1 12250042 ACNIBBUYTRQMPM-UHFFFAOYSA-N 450.563 6.761 0 40 JKAB CC(C)c1ccc2c(c1)[C@@]1(C)CCC[C@@](C)(CNC(=O)c3sc4ccccc4c3Cl)[C@@H]1CC2 12401752 KJZLUKGAQLRODD-RVVSJWLRSA-N 480.117 8.118 0 40 JKAB Cc1ccc(NC(=O)NC(NC(=O)CCC2CCCCC2)(C(F)(F)F)C(F)(F)F)cc1C 12462254 AZDAEFWVOAAQIU-UHFFFAOYSA-N 467.454 5.723 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)N(C)Cc2ccc(C(C)(C)C)cc2)sc2c1CC[C@H](C)C2 12548990 XYOGHGRYZQUEPF-ROUUACIJSA-N 470.679 5.806 0 40 JKAB Cc1ccc2c(c1)nc(-c1c[nH]c3ccccc13)n2-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 12577878 MKXGRLUMBIZYOA-UHFFFAOYSA-N 451.614 7.783 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cc1 12599157 QCAMHVJPOXZHKP-UHFFFAOYSA-N 495.623 5.719 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)c1cc2ccccc2o1 12599449 DIPHIOGTYAVCLP-INIZCTEOSA-N 450.564 5.759 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2[C@@H](C)N2CCCCC2)cc1 12641037 SKDGGMWFHLVXLZ-OAQYLSRUSA-N 493.677 5.479 0 40 JKAB CC[C@H](c1nnc(SCc2csc(-c3cccs3)n2)n1Cc1ccccc1)N(C)C 12880046 UGDYGPSRMSLYLN-GOSISDBHSA-N 455.678 5.816 0 40 JKAB O=C(COc1ccc(C2SCCCS2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12889779 WFZHKAFKNXRLSD-HXUWFJFHSA-N 457.617 5.069 0 40 JKAB Cc1sc2nc(CN3CCC(C)CC3)nc(N[C@@H](C)c3nnc4n3CCCCC4)c2c1C 12926761 PNXZMDBIOYHXDV-KRWDZBQOSA-N 453.660 5.031 0 40 JKAB CC(C)c1ccc(CN(C)Cn2nc(-c3ccc(Cl)cc3)n(C[C@@H]3CCCO3)c2=S)cc1 13072838 MPUCUJKJWIJWQY-QHCPKHFHSA-N 471.070 6.126 0 40 JKAB CCOc1ccc(CN(C)Cn2nc(-c3ccc(F)cc3)n(Cc3ccccc3)c2=S)cc1OC 13074259 MLPCJAVHKZXCNL-UHFFFAOYSA-N 492.620 5.765 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)cc1 13150376 BJBHGAUQMNXKDP-MHZLTWQESA-N 499.588 5.103 0 40 JKAB Cc1[nH]nc(-c2ccc(OCCN3C[C@H](C)O[C@H](C)C3)cc2O)c1-c1ccc(Br)cc1 13180014 XZBYBOWERCLKQH-IYBDPMFKSA-N 486.410 5.008 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(Cl)c2)cc1 13498029 OVJQMSOHGWRMQE-RUZDIDTESA-N 483.033 5.786 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)cc2)n1C1CCCC1)Nc1ccc(N2CCCC2)cc1 13562327 QTSSYEJFDXCMDV-UHFFFAOYSA-N 481.065 6.650 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(OCc2ccccc2Cl)cc1 13687638 SYCQCCWZMAYRMN-UHFFFAOYSA-N 480.844 6.889 0 40 JKAB S=C1N[C@@H](c2ccc(Cl)cc2Cl)N2C(=S)N[C@H](c3ccc(Cl)cc3Cl)N12 13739509 MAJJHKZWILAELO-OKILXGFUSA-N 464.230 5.293 0 40 JKAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)c(C)c1 13942271 DCLUNADAKSTDKC-AREMUKBSSA-N 478.386 5.116 0 40 JKAB COc1ccc(-c2nn(Cc3c(F)cccc3Cl)c(-c3ccc(OC)cc3)c2Cl)cc1 13960447 DPHORFMPSZZGER-UHFFFAOYSA-N 457.332 6.729 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)C(=O)N(C)c1ccccc1 14070256 TYDVXMGGWJRMNU-INIZCTEOSA-N 497.418 5.493 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)c1C 14076761 SDNHGAYPDUKCKM-ROUUACIJSA-N 491.617 5.116 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccccc1C(=O)Nc1ccccc1 14125252 QFSFXVPBJCAJKW-UHFFFAOYSA-N 494.960 5.285 0 40 JKAB Fc1ccc(-c2cc3ncnc(NC[C@H](c4ccc(F)cc4)N4CCOCC4)c3s2)cc1 14141184 IJQQIGVACHTYSK-OAQYLSRUSA-N 452.530 5.122 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 14154467 NXEOYIUWYWFEJQ-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(Cc2c(C)n[nH]c2C)cc1 14269546 XYBNNGIXFDVFBC-UHFFFAOYSA-N 463.390 5.060 0 40 JKAB COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1Cl 14272028 SKBCZMBQPBCVBY-UHFFFAOYSA-N 463.773 7.184 0 40 JKAB COc1c(C(=O)Nc2nc3cc(Cl)c(C)cc3s2)cc2ccccc2c1Br 14272437 XWMDHBJHURAZFQ-UHFFFAOYSA-N 461.768 6.435 0 40 JKAB O=C(NC(=S)Nc1ccc(I)cc1F)c1cccc2c(Cl)cccc12 14275924 SREOSLCXRZMEQF-UHFFFAOYSA-N 484.721 5.364 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCC(C)CC2)c(Cl)c1 14277300 XTBRONQDPCBSOJ-UHFFFAOYSA-N 486.852 6.019 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 14277324 JXNWPILSNSCCOH-OAHLLOKOSA-N 488.440 6.759 0 40 JKAB O=S(=O)(Nc1ccc(Oc2ccc(C3CCCCC3)cc2)c(C(F)(F)F)c1)c1ccccc1 15277140 ILMQKTNAVAINOP-UHFFFAOYSA-N 475.532 7.346 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1 15946225 RGHBFWDIMNPPQV-OYHNWAKOSA-N 488.575 7.997 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)CN3CCCCCC3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 15946542 IESDPCJUWNTIDL-IBGZPJMESA-N 497.705 5.975 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OCc4ccccc4)cc3)c2)cc1 16323150 UQFUULLNMADYOK-UHFFFAOYSA-N 478.592 7.068 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccc(F)cc1 16946254 SJNNDJIFYBLCAF-HSZRJFAPSA-N 459.908 5.685 0 40 JKAB O=C1[C@H](Oc2ccccc2)[C@]2(c3ccc(Cl)cc3)C[C@H](c3ccccc3)Sc3ccccc3N12 17154325 KPDZTXCMPSRVNH-IUAQSZDVSA-N 484.020 7.267 0 40 JKAB O=C(COc1cccc2ccc(N3CCC(Cc4ccccc4)CC3)nc12)Nc1cccc(F)c1 17178741 WJDKIKJFMUERCL-UHFFFAOYSA-N 469.560 5.851 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)c2)C1 17244385 FAENCROAPBODNW-BETUJISGSA-N 492.922 5.417 0 40 JKAB Cc1nc(-c2cccc(NC(=O)COC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)c2)cs1 18766513 ZLHKWUROKWOEQN-UHFFFAOYSA-N 475.526 5.068 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(Cl)cc(Cl)c2)c(C)c1 20004561 KRYSPHQYLLQRIM-JOCHJYFZSA-N 491.440 5.447 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(Cl)cc3)cc2)cc1C 20019968 OWTKBIGPXMTNTK-SFHVURJKSA-N 472.994 5.014 0 40 JKAB COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 20042526 RHYSGOQCWLFOEE-KRWDZBQOSA-N 472.994 5.257 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2cc(Cl)cc(Cl)c2)cc1 20108135 XELRTVUOPAYMON-INIZCTEOSA-N 495.403 5.514 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4)cc3)nc2c1 20314197 HVEQHUGIQDKDGX-QGZVFWFLSA-N 459.571 5.900 0 40 JKAB O=C(Nc1ccc(Nc2ccccc2)cc1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 20523421 GTWGTYQFUOYMEZ-UHFFFAOYSA-N 455.970 7.613 0 40 JKAB Cc1cccc(-n2c(=O)c3c(c4cc(C)ccc4n3C)n(Cc3cccc(C(F)(F)F)c3)c2=O)c1 20558132 OYIPYYIXRKISHG-UHFFFAOYSA-N 477.486 5.328 0 40 JKAB COc1ccc(C2=NC3(CCN(C(=O)Nc4cc(Cl)ccc4C)CC3)N=C2SC)cc1 20578516 DKPCXEVWTXTIHX-UHFFFAOYSA-N 456.999 5.245 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc(F)cc2)[C@@H]3c2ccc(OCC)cc2)cc1 21487053 MLKPANUBHKBZBM-RSIJKLHNSA-N 498.598 7.060 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCCC2)c(F)c1)c1cc(Br)ccc1Cl 21577190 IDNQTWDFXBCIJF-UHFFFAOYSA-N 470.795 5.359 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)oc2cc1C 21578776 KAWBGECMJREAFO-UHFFFAOYSA-N 470.956 7.894 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 22233571 VZLABWCTEYFJQJ-UHFFFAOYSA-N 497.375 5.116 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2cccc(C)c2C)cc1 22347586 JIUHCEGEPQVONW-RUZDIDTESA-N 462.615 5.001 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccccc2Cl)cc1 22751130 PFODPUNSAIWPRS-UHFFFAOYSA-N 492.786 6.436 0 40 JKAB COc1ccc(CN2CCN(Cc3csc(-c4cccc(Br)c4)n3)CC2)cc1F 23935210 ZZPNKPPPIIFLID-UHFFFAOYSA-N 476.415 5.038 0 40 JKAB COc1ccccc1CN(Cc1cccs1)C(=O)c1ccc(NC(=O)c2cccs2)cc1 24645362 VTYOXOBFTAYCHQ-UHFFFAOYSA-N 462.596 5.913 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)s1 24988499 MINWVUCUMGTAGM-HXUWFJFHSA-N 486.619 5.489 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nn3cc(-c4ccc5c(c4)OCCO5)c4c3n2CCCC4)c1 26441721 KOXLNACPQJRCKP-UHFFFAOYSA-N 457.574 5.921 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3c(C)cccc3C(C)C)c2)cc1 30869683 LLNKJUHLRQUYLJ-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1 32114798 LWNPHELTZDFZBM-ZDUSSCGKSA-N 456.876 6.856 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(/Cl)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 32690923 WDIPRPHUAKTYOI-BILXGNRESA-N 483.162 9.158 0 40 JKAB C[C@@H](C1CC1)N(C(=O)C1CCN(C(=O)c2cccs2)CC1)c1cccc(C(F)(F)F)c1 32936598 VNSLRSPDXXFFIW-HNNXBMFYSA-N 450.526 5.451 0 40 JKAB CCc1cccc(NC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccc(F)cc2)c1 32984546 JIWCUFFEWQCDTI-UHFFFAOYSA-N 494.613 6.194 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)sc2c1 33538193 NMZOIRUIWFTNDW-UHFFFAOYSA-N 469.418 8.046 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc3o2)cc1C 33694786 POKZEWWJAYJXHZ-UHFFFAOYSA-N 467.377 7.885 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCc2ccc(Cl)c(Cl)c2)c1 33862542 ARYKJZJIVJKCQH-NRFANRHFSA-N 475.397 6.340 0 40 JKAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S 35039526 RVMOSORGLHYUTA-CVNFFVDQSA-N 476.019 5.764 0 40 JKAB CCCC/N=C1\S/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)N1CCCC 35041966 YLJRUDVIBSRWCC-PIDRKRQWSA-N 487.065 6.800 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc5noc(-c6ccc(Cl)cc6)c5c4)Oc4ccccc4[C@H]3C2)cc1 36345457 WWVMFGOZXLSJFS-OFSOJUDTSA-N 491.978 7.699 0 40 JKAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 38772272 PCMHSZLGVRYQBN-JOCHJYFZSA-N 458.967 5.245 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3csc(-c4ccsc4)n3)ccc2C)cc1 39984257 DZVHNFCEGHBBEW-UHFFFAOYSA-N 499.639 5.171 0 40 JKAB CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1cccnc1)[C@]21C(=O)Nc2ccccc21 43727095 SIIKHIDEESCFAH-WJQRCLFPSA-N 491.591 5.060 0 40 JKAB CCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)c1ccccc1n3CC)Nc1ccccc1-2 54363839 UIZPJHWWXXDKHD-DEOSSOPVSA-N 453.571 6.282 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)c3)nn12 57316970 JQSVBITWFSFQSR-UHFFFAOYSA-N 493.548 5.441 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(C(C)(C)C)cc3)cc2)CC1 57317159 BYHFTVPTMGAFHI-UHFFFAOYSA-N 479.665 5.475 0 40 JKAB Clc1ccc(-c2csc(N3N=C(c4cnccn4)C[C@H]3c3ccc4c(c3)OCO4)n2)cc1 68603576 TYSNMHXYIKIHEO-FQEVSTJZSA-N 461.934 5.338 0 40 JKAB CCOc1ccc(-c2csc(-c3nnn(-c4ccc(OCc5ccccc5)cc4)c3C)n2)cc1 72333128 XPXMENCOLJMMOR-UHFFFAOYSA-N 468.582 6.344 0 40 JKAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1ccc(Cl)c(Cl)c1 72333445 PQQAMIUMLYXAJA-UHFFFAOYSA-N 485.396 5.764 0 40 JKAB Cc1cccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cn(-c4ccccc4)nc3-c3cccc(C)c3)C2)c1 95945346 WOXWRNRJUHWLGB-MHZLTWQESA-N 492.579 5.699 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1ccco1 100429259 RECBMKIZBSISHS-KCWXNJEJSA-N 454.570 7.410 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N[C@H](c4ccc(C(F)(F)F)cc4)C3=C(O)C2)cc1 100992379 GQMXRNPALISKGL-HFJWLAOPSA-N 464.487 7.343 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1ccccc1F 101493417 DUUSGSXXPDBQLV-WKRVVKTRSA-N 482.599 7.956 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c3cc(Br)ccc3n2)c(C)c1 101987134 YYAVAIXCRFRQOA-JZJXAQOMSA-N 477.446 6.836 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(N(C)C)cc1 102675375 HWSHRYFTGHYBCB-AEPFEUOOSA-N 472.610 5.891 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4nc(C(F)(F)F)nn4[C@H](c4ccccc4)C3=C(O)C2)cc1OC 102703400 UWFNKIJQZBHGTC-QVKFZJNVSA-N 470.451 5.379 0 40 JKAB CCc1ccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 102728233 VQZSFLRIFPUOGK-FUPPJEDESA-N 467.352 5.607 0 40 JKAB Cc1ccc2c(c1)[C@@]1(c3ccc(Cl)cc3)Oc3ccc(C)cc3[C@](c3ccc(Cl)cc3)(O2)O1 104075150 VLRDVELJUOGRJA-HNRBIFIRSA-N 475.371 7.514 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1Cl 106680896 WJFYIPBZZRDOKX-YVLHZVERSA-N 466.342 5.172 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 106751508 RIPCBEIZKOIQIV-VCRXTVNUSA-N 493.366 5.705 0 40 JKAB C[C@@H](NC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1C[C@H]2CC[C@H]1C2 108914480 CFOGGFIMLSKXAB-MXTNKPTQSA-N 460.496 5.277 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C 123328161 DESKMGPXRKEZPC-PDXFLWDQSA-N 490.681 5.708 0 40 JKAB O=C(CCC(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1 199423012 NVDJPFDPMLLKGL-UHFFFAOYSA-N 489.547 5.214 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccccc1Br 215050580 NBFVAMGHZQYUTB-HYARGMPZSA-N 480.383 6.265 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4Br)C3=O)o2)cc1 215052254 MRRQBLWTVYTTOT-UDWIEESQSA-N 498.354 5.732 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222907190 ARKRACOWLQYNMZ-KRWDZBQOSA-N 481.489 6.116 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 222950684 ZLWFCEUGXLHBCQ-GOSISDBHSA-N 477.468 5.016 0 40 JKAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2 223064083 QHLNBPNPHVRMCO-RUZDIDTESA-N 484.662 5.020 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223071920 IFRGJCGREJVVOW-RTWAWAEBSA-N 462.402 5.657 0 40 JKAB O=C(NCc1ccc(Cl)cc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223365776 YERFWHXCWPHDDR-GDLZYMKVSA-N 499.010 5.805 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)(C)C 223451565 JATBHGCRPUKQTL-SANMLTNESA-N 490.619 5.278 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)c(Cl)c1 223452932 LXNRUEVPRZVTCF-XMMPIXPASA-N 487.402 5.451 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 223463446 LWWDQFMQYZHARV-IRPSRAIASA-N 470.657 5.709 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccncc1 223489525 ZKXVTNMFSJGXQT-GOTSBHOMSA-N 480.424 5.747 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1Cc1ccccc1 223533286 PVCSUOYLZNTSIC-CLJLJLNGSA-N 453.615 5.116 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223859555 SXGPPHCRLJERBI-FQEVSTJZSA-N 455.042 5.872 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 223874742 DWJYPCWQWWBZBK-XZOQPEGZSA-N 482.392 6.531 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 224032404 PNEWYMDQAGKDDN-NRFANRHFSA-N 464.650 5.401 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1 224187532 GJPYVTDRHDJUEA-SANMLTNESA-N 450.623 5.363 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 224475363 JGGVFJHISUPLKM-OAQYLSRUSA-N 465.421 5.439 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224741535 JEKMOVUMCYDERP-QFIPXVFZSA-N 499.479 5.945 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)c1 224763056 ZYPMTHNRXXEYGS-LJQANCHMSA-N 471.439 5.085 0 40 JKAB Cc1ccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224925358 BGLDUWYSEHNYDV-GOSISDBHSA-N 461.433 5.711 0 40 JKAB C[C@H](CNC(=O)c1ccc(CN(c2c(Cl)cccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 224929978 TWWGWPSRGRJJSM-QGZVFWFLSA-N 491.440 5.493 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224964063 MBDGGENYCBFAGH-MUUNZHRXSA-N 472.604 5.376 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1Cl 224968350 JQBJJIWXVLSCEB-PKTZIBPZSA-N 496.423 5.760 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 224973803 QWIONSJQKVXPKN-UHFFFAOYSA-N 491.012 6.297 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 225029401 LABLZNQULWHTAB-VXKWHMMOSA-N 467.978 5.608 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 225097432 UVEIRZFKMIWXOB-AREMUKBSSA-N 478.677 5.928 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 225186811 JKQYWUYBVISKFQ-QHCPKHFHSA-N 460.977 5.114 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)cc(C)c1C 225224000 BFZGDNDBJHZHDO-HXUWFJFHSA-N 489.454 5.087 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225281818 YCTUYOSANMJIQE-KBPBESRZSA-N 490.258 6.175 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 225342288 ZHSZGTUNMUNROC-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1F 225350174 UADIJBVPPRDFBO-VWLOTQADSA-N 486.653 5.324 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225357556 NKGWCUGJHBBCFL-OAQYLSRUSA-N 495.447 5.277 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 225369036 GZDFGAWANYLTAC-MHZLTWQESA-N 493.047 5.584 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)C 225378099 VMNYFFDMYFUQTJ-AREMUKBSSA-N 464.650 5.488 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 225645158 JFCRDGUGZGICAQ-KSFYIVLOSA-N 483.024 5.574 0 40 JKAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3cccc(OC)c3)ccc21 225698381 QTHXYWKSUWCPKE-UHFFFAOYSA-N 490.990 5.338 0 40 JKAB COc1cc(C)c(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1C(C)C 225779357 PDXJUZOOXSCORE-UHFFFAOYSA-N 479.642 6.456 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)C1 225976358 UWWGKBKRKWDRHJ-HXUWFJFHSA-N 496.700 5.251 0 40 JKAB O=C(c1cccc(I)c1)N1c2ccccc2Sc2ccc(Cl)cc21 226363121 QUGMZDFXQHNTBL-UHFFFAOYSA-N 463.727 6.388 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cccc(C)c2nc1O)C[C@H]1CCCO1 253500428 MWYLKDQALXQDIH-RPWUZVMVSA-N 478.641 5.263 0 40 JKAB O=C(CN1CCC[C@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1nc(-c2ccc(F)cc2)cs1 257267610 MIAYOGWZRNFFGL-KRWDZBQOSA-N 495.601 5.508 0 40 JKAB Cc1ccccc1CN(CCc1c[nH]c2ccccc12)[C@H]1CC[C@H](N(C)Cc2ccccc2)[C@@H]1O 257302798 SELSKJSZPBNTPX-CHQNGUEUSA-N 467.657 5.545 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)C2=O)cc1 408541359 CKHUZXNQXQDLCB-FMCGGJTJSA-N 472.522 5.526 0 40 JKAB CCOc1cc(C(=O)Nc2cc(OC)ccc2OC)cc(Br)c1OCc1ccccc1 408558814 WDQROROCHYUFCR-UHFFFAOYSA-N 486.362 5.696 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2ccc(C)c(C)c2)cc1 408624365 HELSABUSWXXIIJ-UHFFFAOYSA-N 466.603 5.233 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)o1 408639417 WNVHZRRVUYQFQD-UHFFFAOYSA-N 458.754 5.648 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1cccc(Cl)c1 408661766 CKXHNYLMZWSXLL-UHFFFAOYSA-N 466.921 5.423 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)Nc3cc(Cl)ccc3C)c2C)cc1 408667066 IYVHVXPPXKGQTI-UHFFFAOYSA-N 458.945 6.276 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1 408668464 UAFBKIQSDAHTMC-UHFFFAOYSA-N 460.530 5.386 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 408680896 SMLRIYHWMKDYPN-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2ccc(Br)cc2)c1 408696132 WNYZUOOYOGIWPC-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(C)c(C)c3)nc2-c2ccc(Br)cc2)cc1 408696273 ZCUFCRIMGIUNEB-UHFFFAOYSA-N 491.389 5.965 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3c(C)n(Cc4ccccc4F)c4ccccc34)S2)cc1 408779245 CHRBEJFPSGNYME-PRLWALMFSA-N 471.601 6.299 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(O)c(Br)c2)C1=O 408803714 SKJTUJPBXAVMAZ-WFWAGITPSA-N 472.428 6.209 0 40 JKAB O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCCCCC1)OCc1ccccc1 408997837 JMTANKYIANKXJL-VWLOTQADSA-N 480.605 5.034 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O 409008913 AEYMIUSCESGRRI-BRABVMKYSA-N 451.975 6.907 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccccc3F)N(C)C2=S)cc1 409041543 WDUHVHZWIVUKFU-KQWNVCNZSA-N 462.546 5.408 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409111939 AMXQBXJQZZPVIO-UHFFFAOYSA-N 450.793 7.463 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(F)cc3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409114714 IVUCFVMWEWCDNG-UHFFFAOYSA-N 497.617 5.587 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409146603 UWPOWLVHWCPOBJ-XDHOZWIPSA-N 465.930 5.140 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 409156253 NGBIUIFNJABJNW-HAHDFKILSA-N 478.545 5.833 0 40 JKAB O=S(=O)(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(Br)s1 409174942 WDGLQZFUUMIOIY-UHFFFAOYSA-N 461.255 5.029 0 40 JKAB O=C(OCc1ccc(Cl)cc1)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 409175935 FDLKAVGIKUHYDX-UHFFFAOYSA-N 460.700 5.804 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1Cl 409182222 JIMYFJIWONYHLC-WLRTZDKTSA-N 461.370 5.755 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 409229397 OMBUNWBVXVPEHV-HYARGMPZSA-N 482.399 6.628 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1Oc1nc(Cl)ncc1F 409262990 KZOIXKBQNRGUHV-ZDLGFXPLSA-N 471.897 5.307 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409267783 WIIYTBIAHDRGBY-UHFFFAOYSA-N 473.400 6.557 0 40 JKAB C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 409328674 ZSVGXNXBGWRWEN-NSHDSACASA-N 455.798 5.559 0 40 JKAB C[C@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)c(Br)c1 409337497 VRYWAZLLROVYOX-IFXJQAMLSA-N 497.817 5.540 0 40 JKAB COc1ccccc1-c1c(C)oc2c3c(ccc2c1=O)OCN(C[C@H]1CCCN2CCCC[C@@H]12)C3 504082726 QSUZPFPANNDICT-YKSBVNFPSA-N 474.601 5.193 0 40 JKAB biogenic Cc1cccnc1CN1CCC[C@H]1c1csc(NC(=O)c2cccc(Br)c2)n1 585268759 DEORGIAMSRBWBC-IBGZPJMESA-N 457.397 5.198 0 40 JKAB COc1ccccc1CC(=O)N1CCC2(CCCCCCOc3ccc(Cl)cc3C(=O)NC2)CC1 643558130 JRBIUSLXXPSXOM-UHFFFAOYSA-N 499.051 5.273 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)c2ccnn2C(C)C)Cc2ccccc21 643587363 BAQFFQNRBVYLDC-UHFFFAOYSA-N 452.643 5.840 0 40 JKAB O=C1C[C@@H]2CCN(C3CCC(F)(F)CC3)C[C@@H]2CCOc2ccc(-c3ccccc3)cc2N1 1534646399 JLQHGRQNEUKSTB-VXKWHMMOSA-N 454.561 5.981 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3C)cc12 645617 IWPFJVAZEDJRCH-UHFFFAOYSA-N 475.566 5.905 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(OC)cc2)cc1 650461 ALKXSCQHDNJHQW-UHFFFAOYSA-N 490.585 5.081 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 869859 ANVTUVVNOFUEED-UHFFFAOYSA-N 486.668 6.023 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccccc1Br 907409 KYICMJMHGXZEDK-UHFFFAOYSA-N 485.329 5.477 0 40 JKAB Cc1ccc(NC(=O)Cc2csc(N(Cc3ccco3)C(=O)c3cccs3)n2)c(C)c1 929862 KZHZFJFMAVCIKQ-UHFFFAOYSA-N 451.573 5.443 0 40 JKAB COc1ccccc1C(=O)Oc1ccc2c(=O)c(Oc3cc(C)c(Cl)c(C)c3)coc2c1 950748 ZFLKLTPNJKJSRJ-UHFFFAOYSA-N 450.874 6.083 0 40 JKAB Cc1ccc(-c2csc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4)c(=O)c23)o1 1017545 AAWFSXPRXHTRBR-UHFFFAOYSA-N 458.564 5.991 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1)Oc1ccccc1 1032189 SRYANBUIRFFRIW-JOCHJYFZSA-N 478.346 5.269 0 40 JKAB biogenic Cc1c(/N=c2\scc(-c3ccc(Cl)cc3)n2Cc2ccco2)c(=O)n(-c2ccccc2)n1C 1098185 VGJPVYUHKPKWPH-RFBIWTDZSA-N 476.989 5.542 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2c1 1222492 JZKHUYZMPRSHOJ-UHFFFAOYSA-N 496.654 5.305 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccccc1Cl)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1327060 IJZQJSZRSUQSHU-UHFFFAOYSA-N 475.976 6.041 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)Cc1cccs1 1341454 MGVQETUBGYENFB-DEOSSOPVSA-N 487.090 6.225 0 40 JKAB COc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)Nc2ccccc2)cc1OC 1353269 MRBYOULEBWDVCG-UHFFFAOYSA-N 471.557 5.131 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccncc2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1 1354145 GBODZUOELAYGFL-HHHXNRCGSA-N 485.609 5.094 0 40 JKAB CC(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c2c3c(sc2n1)C[C@@H](C)CC3 1375675 VQYWLXKEXCVDHQ-ZDUSSCGKSA-N 455.605 5.399 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccc(Cl)cc1)Cc1cc2cccc(C)c2[nH]c1=O 1378245 JDZOEGVJGWWVPH-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB CC(C)OP(=O)(OC(C)C)[C@@H]1[C@@H](P(=O)(OC(C)C)OC(C)C)C(F)(F)C1(F)F 1713099 DCVQYHOSTJVUGT-ZIAGYGMSSA-N 456.350 6.094 0 40 JKAB COc1ccc(/C=C2\CCCC3=C2N=C2SC=C(c4ccccc4)N2[C@H]3c2ccc(OC)cc2)cc1 1823715 WMHUBPOCOFQSOM-VXPXVKJGSA-N 492.644 7.684 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccc(OC(C)=O)c1 2060205 ZIHCMBDONWYKME-UHFFFAOYSA-N 488.359 5.532 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1cccc(OCC)c1OC)N(C(C)=O)c1ccccc1-2 2104067 NYZDOMLACVJBOK-VWLOTQADSA-N 494.617 5.672 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(C)c1)N(C(C)=O)c1ccccc1-2 2104479 CGTFNKDEVWCJDK-RUZDIDTESA-N 478.618 5.972 0 40 JKAB Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)o1 2138418 YGGWJDPBLBPVRZ-UHFFFAOYSA-N 499.781 7.720 0 40 JKAB CCc1sc(N(C(=O)CCc2ccccc2)c2ccc3ccccc3c2)nc1-c1ccc(Cl)cc1 2170897 MNDZSYKIEWXYJY-UHFFFAOYSA-N 497.063 8.477 0 40 JKAB C[C@@H]1CCCCN1C(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1ccc(Cl)cc1Cl 2182451 ZRRXXTYMZPSDKW-LLVKDONJSA-N 460.188 6.567 0 40 JKAB Cc1ccc(NC[C@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3cc(C)cc(C)c32)cc1 2312340 RMGFQOMAISSRHZ-NDEPHWFRSA-N 460.621 7.374 0 40 JKAB Clc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1 2329678 IEGYGNTYKDDMDB-UHFFFAOYSA-N 451.939 5.320 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)s1 2404235 HDTRGXFLGUUYRF-QFIPXVFZSA-N 477.561 5.855 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2424062 QIRCZYFVANRPDO-FQEVSTJZSA-N 466.946 5.668 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1 2444204 FEGWXZMIDWROPV-UHFFFAOYSA-N 478.549 5.033 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1F 2453730 HQFAJRRDTYKIIO-UHFFFAOYSA-N 456.930 5.418 0 40 JKAB Fc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5Cl)CC4)ncnc32)cc1 2714780 SWSAMKMLQFWZQW-UHFFFAOYSA-N 483.978 6.207 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)Nc1ccc(-c2ccccc2)cc1 2725908 OPPCHCZVGMAGCA-UHFFFAOYSA-N 455.583 5.909 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccc(Cl)cc3)nc3ccccc23)sc2c1CCC2 2740597 ZVYZVCNQTJEAEF-UHFFFAOYSA-N 491.012 6.843 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)sc2c1 2763822 DULZMICEFLKENB-UHFFFAOYSA-N 472.979 5.015 0 40 JKAB Cc1ccc(Cn2cc(Br)c(NC(=S)Nc3cccc4ccccc34)n2)cc1 2793472 XMGKJZMXVWSNTP-UHFFFAOYSA-N 451.393 5.964 0 40 JKAB Cn1nc(-c2ccccc2)c(COc2c(Cl)cccc2Cl)c1Sc1ccc(Cl)cc1 3135116 YLPCOKBBMFWGQU-UHFFFAOYSA-N 475.828 7.778 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)ccc2Cl)cc1 3259689 TZQUFZAWVWIGID-UHFFFAOYSA-N 459.358 5.789 0 40 JKAB Cc1cccc(C)c1N(C(=O)CC(c1ccccc1)c1ccccc1)c1nc2ccccc2s1 3327627 PEDHCLCPPMZOBM-UHFFFAOYSA-N 462.618 7.800 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)NCCC3=CCCCC3)nnc2-c2cccnc2)c(C)c1 3392095 OORFEEXRDFSDII-FQEVSTJZSA-N 461.635 5.433 0 40 JKAB Cc1cc(C)cc(N(CCC(=O)n2nnc3ccccc32)S(=O)(=O)c2ccc3ccccc3c2)c1 3425702 IXQSZMLYYVQGLA-UHFFFAOYSA-N 484.581 5.127 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC(c3c(Cl)cccc3Cl)=CC(=O)N2[C@H]1c1ccccc1 3771395 WHZRFFKCHKTDKZ-NRFANRHFSA-N 473.381 5.858 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 5944339 MLXYSKRWSBUICH-UHFFFAOYSA-N 459.571 5.928 0 40 JKAB Nc1c(C(=O)Nc2ccc3ccccc3c2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 8413850 GNDLMOGBIPIKQC-UHFFFAOYSA-N 463.484 6.970 0 40 JKAB CCCc1oc2c(cc(NS(=O)(=O)c3ccc(C(=O)O)cc3)c3ccccc32)c1C(=O)OCC 8439339 XUYYJEWMPPWGDF-UHFFFAOYSA-N 481.526 5.214 0 40 JKAB Cc1ccc(-n2nc3c(N4CCN(C)CC4)nnc(-c4ccccc4)c3c2-c2ccccc2)cc1 8453277 NROVIRXLYTWZOQ-UHFFFAOYSA-N 460.585 5.210 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1C 8603564 LIXBMLIPCHMSSB-UHFFFAOYSA-N 468.553 5.141 0 40 JKAB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccccc2)nc(-c2ccncc2)n1 8623011 UQWDOTPMWPVOJP-GVAUOCQISA-N 469.633 5.050 0 40 JKAB biogenic,in-vitro CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(COc3ccccc3F)n2-c2ccccc2)c1C 8728070 NLNGEJFWHYPNDK-GOSISDBHSA-N 492.576 5.496 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2Cl)CN1c1ccc(F)cc1 8756040 HVHGHFATEJLXCF-LJQANCHMSA-N 477.967 6.209 0 40 JKAB C[C@H]1CCCCN1C(=O)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8766656 UQGKCNRMJZFWHR-ICSRJNTNSA-N 464.009 5.466 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 8896613 FJUDXKCOCSKBGJ-INIZCTEOSA-N 495.670 5.287 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 8906103 KJTZATABILXIDL-DHZHZOJOSA-N 465.372 6.386 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1 8922415 GRADVNJPXNJFLB-HNNXBMFYSA-N 480.362 6.183 0 40 JKAB CC(=O)Nc1cccc([C@@H](C)N(CC(=O)N[C@@H](C)c2cc3ccccc3o2)Cc2ccccc2)c1 8987146 WWEQMKHAIVLBEG-LEWJYISDSA-N 469.585 5.832 0 40 JKAB Cn1c(CNc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1ccccc1Cl 9059123 HCKCYMVMJCDCBQ-UHFFFAOYSA-N 456.786 5.118 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc2c(c1)oc1ccccc12 9064711 YEYLIDQVRZMHBZ-UHFFFAOYSA-N 469.360 5.792 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccn2)[C@@H]3c2ccc(OC)cc2)cc1 9137262 ZPWNBRFRSCYRDY-FRADWQLESA-N 453.542 5.536 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@H]1Sc2nnc(-c3ccccc3)n2NC12CCCCC2 9189610 NGZPPPCJGYYAIW-GOSISDBHSA-N 473.524 5.323 0 40 JKAB biogenic CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cc(OC)cc(OC)c4)cc3n2)cc1 9226564 YFZOINFVTPMIOC-UHFFFAOYSA-N 464.953 5.686 0 40 JKAB COc1ccc(-c2c(C(C)C)nn3c4c(cnc23)C(=O)C[C@@H](c2ccccc2OC)C4)cc1OC 9290230 NYZLANKYOWMWKK-SFHVURJKSA-N 471.557 5.458 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C[C@@H](c2ccccc2)N3)cc1 9303193 JSLJGINKCOAHFS-BISDYELISA-N 451.530 5.085 0 40 JKAB COc1ccc2c[nH]c(=O)c(-c3nc4ccccn4c3Nc3cccc(C(F)(F)F)c3)c2c1 9308202 YOHWQIHXHLBPBS-UHFFFAOYSA-N 450.420 5.614 0 40 JKAB Cc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2cccc(C)c2C)c2ccccc21 9391849 KRDOPRVEJWCWFX-UHFFFAOYSA-N 471.626 5.727 0 40 JKAB Cc1[nH]c(SCc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)nc1Cc1ccccc1 9492545 XSDFTDGAAZBPKY-UHFFFAOYSA-N 472.618 5.005 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2c(-c3cccc(OC)c3)n(C)c3ccccc23)cc1 9504935 YTHULJJHSAMSEF-WJOKGBTCSA-N 488.587 6.608 0 40 JKAB O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)Nc1ccccc1OC(F)F 9665475 RXNQPQBHZDBRCZ-UHFFFAOYSA-N 459.952 5.649 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3ccccc3n2)c1 9672499 QKZXGNKMYLCEJF-UHFFFAOYSA-N 469.925 5.105 0 40 JKAB Cc1oc2cc(O[C@@H](C)C(=O)NCc3ccco3)ccc2c(=O)c1-c1c(F)cccc1Cl 9778060 CMKZHFZYKMNFMY-AWEZNQCLSA-N 455.869 5.238 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(C)cc2)cc1 9834309 QIXHJESZYBIKRQ-UHFFFAOYSA-N 485.565 5.570 0 40 JKAB COc1ccc(NC(=O)c2ccccc2NCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1 9835999 JLLXFPJQGANKMO-KRWDZBQOSA-N 474.586 5.189 0 40 JKAB CSc1nc2n(n1)[C@H](c1cccc(Br)c1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2 9942219 VNGIXJLDHXJBTP-LJQANCHMSA-N 484.423 5.307 0 40 JKAB O=C(NCCSCc1ccccc1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 9968856 NRGRDLIZALVCEC-AREMUKBSSA-N 497.085 5.777 0 40 JKAB Clc1ccc(N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccc(Br)cc2)cc1 9969688 NLXNYSWFFVPBTO-NRFANRHFSA-N 490.626 7.221 0 40 JKAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCc2ccc(Cl)c(Cl)c2)C(=O)N(C)C1=O 9974172 PWSPIODDSCKPFG-UHFFFAOYSA-N 484.792 5.254 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2cc(C)cc(C)c2)cc1 10111846 PQTYTMQMDPZSCD-HSZRJFAPSA-N 492.685 5.982 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccco3)=NN2C(=O)C(C)C)cc1 10434536 STNSVYMZAXKINY-XMMPIXPASA-N 454.530 5.475 0 40 JKAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 11582386 LFKSTPLPVXVNTB-HKBOAZHASA-N 473.743 5.698 0 40 JKAB COc1cccc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2OCc2cccc(OC)c2)c1 11691904 VHHCVAYYIDONQK-UHFFFAOYSA-N 494.543 6.635 0 40 JKAB Cc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc1F 12112493 RPNGYKYSHODAHV-UHFFFAOYSA-N 481.574 5.088 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1cc(C(F)(F)F)ccc1Cl 12249600 DAQXRDNSQNUBIJ-UHFFFAOYSA-N 478.279 5.705 0 40 JKAB COc1ccc(CCn2c(-c3ccc(Br)cc3)cs/c2=N\c2ccc(F)cc2)cc1 12420703 HMEKZITYOKREFM-PNHLSOANSA-N 483.406 6.602 0 40 JKAB Cc1nc(C)c(C(=O)N(c2cccc(C)c2C)[C@H](C(=O)NC2CCCCC2)c2ccccc2)s1 12485141 HLIJZVQUVQNSCK-VWLOTQADSA-N 475.658 6.214 0 40 JKAB Cn1cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c(-c2ccc3c(c2)OCCCO3)n1 12550018 BBZQOYNTNLNFFY-UHFFFAOYSA-N 465.513 5.044 0 40 JKAB COc1c2c(cc3c1[C@H](C[C@@H](O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)N(C)CC3)OCO2 12660125 XVPULKCGCVRRPV-XZOQPEGZSA-N 465.634 5.598 0 40 JKAB biogenic COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2C)cc1OC 13026454 VCTMNWPCZBXMJI-VWLOTQADSA-N 462.546 5.052 0 40 JKAB COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc(C)c(C)c3)CCC(=O)N2c2ccc(C)cc2)cc1OC 13042401 XTKZKGAVMNWHLG-CUBQBAPOSA-N 472.585 5.752 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cs1 13117761 WBVNNFBVOHQVEP-UHFFFAOYSA-N 496.592 5.132 0 40 JKAB CCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2cccc3ccccc23)s1 13134801 CXSRAKONRVQISD-OAHLLOKOSA-N 450.589 5.953 0 40 JKAB O=C(CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)Nc1ccc2c(c1)OCCO2 13137865 YDCLEXBZTNTRPF-UHFFFAOYSA-N 486.427 5.472 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)n2)cc1C 13147649 NZKFTMBTLUYIRB-XMMPIXPASA-N 469.610 5.715 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nc(C3CC3)n(-c3ccccc3)n2)c2ccccc2)c1 13165250 LPPVZSJSMCORJT-DEOSSOPVSA-N 468.582 5.819 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500448 BKCYTIFPEZFBDJ-XMMPIXPASA-N 476.625 5.269 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(Cl)c2)cc1 13502333 KULLOIDDKSBPMF-VWLOTQADSA-N 477.992 5.581 0 40 JKAB COc1ccccc1/C=C/c1cc(/C=C/c2ccccc2OC)nc(-c2ccccc2OC)n1 13645901 AMHYQWNFOVSBQX-YWNVXTCZSA-N 450.538 6.510 0 40 JKAB CCOc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)Nc2ccccc2)cc1OCC 13661740 GGVVRILNVKCBEU-CJLVFECKSA-N 464.949 5.547 0 40 JKAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 13770822 PCHRNFDRVIKOHO-BDTNDASRSA-N 453.325 5.353 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)N2CCCCC2)c1 13943886 KDBBMMDQSJMMNH-GDLZYMKVSA-N 479.580 5.401 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)c1 14117103 MGEDKLDFIIOEFP-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cc4c(C)nn(Cc5ccccc5Cl)c4s3)sc2c1 14129508 NJTNHCTWTPMPPK-UHFFFAOYSA-N 483.018 6.369 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1 14278250 HSTAJESHJGXCQX-UHFFFAOYSA-N 476.576 7.713 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3n2)cc1 14278633 HSQDVMPJKGVEMX-UHFFFAOYSA-N 497.426 6.866 0 40 JKAB O=C1C[C@H](c2ccc(OC3CCCC3)cc2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1 15082341 QUMFBRXPBOIEDB-LJQANCHMSA-N 451.519 6.048 0 40 JKAB Cc1ccc(-c2ccc([C@H]3N=C(O)c4c(sc5c4CCN(Cc4ccccc4)C5)N3)o2)cc1Cl 15947374 NQXKRQNZDXIULU-VWLOTQADSA-N 490.028 6.957 0 40 JKAB CC(C)c1ccc(NC(=O)NC[C@H]2CCC[C@@H](CNC(=O)Nc3ccc(C(C)C)cc3)C2)cc1 16575918 WOQVJCKHSOARRR-SZPZYZBQSA-N 464.654 6.683 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccc(C)cc4)c3)nc2c1 16610981 JPBWCLRIPGAJME-SFHVURJKSA-N 473.598 6.209 0 40 JKAB Cc1cccc(-n2c(-c3ccccc3)nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2=S)c1 16769343 CAQBBMQLNJNGDA-UHFFFAOYSA-N 469.397 6.324 0 40 JKAB COc1ccccc1OCCCCn1c([C@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 16776855 SHHYUVCIRJHBQQ-QHCPKHFHSA-N 469.585 5.420 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cccc(OCc3ccccc3)c2)n2ncnc2N1 17086253 ZHWDGNCJJYDUCG-AREMUKBSSA-N 465.557 5.402 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H](C)Sc2nnc(N3CCCC3)n2-c2ccccc2Cl)c(C)c1 17880410 YTHVOSCMRCIAQL-SFHVURJKSA-N 470.042 5.565 0 40 JKAB Cc1ccc(C(=O)N[C@H](N(Cc2ccccc2)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 19203577 XPSHPMUMUDLNTA-HSZRJFAPSA-N 461.820 6.124 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2c(Cl)cccc2Cl)cc1)S(=O)(=O)c1ccccc1 19937910 REDCITCFDDZCJO-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB CN1CCN(C[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)CC1 20037054 NBKRBUWBGYONDF-HHHXNRCGSA-N 475.636 5.737 0 40 JKAB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)Nc1nc(-c2ccccc2)cs1 20169123 XSSRWDQFDJWWCZ-CQSZACIVSA-N 486.022 5.290 0 40 JKAB COc1ccc(-n2c(SCc3ccccc3Cl)nc3sc4c(c3c2=O)CCN(C)C4)cc1 20325465 QIWMXTFSTQNJOO-UHFFFAOYSA-N 484.046 5.389 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)cc1 20353272 HYQNKLRVQNGOEL-SFHVURJKSA-N 487.625 6.924 0 40 JKAB O=C(CC1(c2ccccc2)C2CC3CC(C2)CC1C3)N1CCN(c2cccc(Cl)n2)CC1 20404804 PASQHWJORBCPBF-UHFFFAOYSA-N 450.026 5.168 0 40 JKAB COc1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)c(OC)cc1Cl 20483031 HXORGYNIZBOPMW-UHFFFAOYSA-N 495.384 5.372 0 40 JKAB O=C(c1ccccc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 21796427 XEFZVQLIZYVOHS-UHFFFAOYSA-N 477.543 5.189 0 40 JKAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(Oc2ccccc2)cc1 24607800 ZLXHZWPUROUDJP-UHFFFAOYSA-N 474.513 5.432 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1 27471729 DLDDRYUDUSLBKY-UHFFFAOYSA-N 460.327 6.094 0 40 JKAB COc1ccc(NC(=O)c2cccnc2Sc2ccc(Br)cc2)cc1N1CCCC1=O 28040855 NSBFGGPYWOSTJC-UHFFFAOYSA-N 498.402 5.383 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2cc(C)ccc2C)cc1 28047448 SMIXKMWETWHEEV-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB CCN(CC)C(=O)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 28294062 BUFIDOACUIFNQA-NSHDSACASA-N 466.649 5.028 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CCC(Cc5ccccc5)CC4)c(C)c3cc2c1C 30819487 IELOUEXZQKHADR-UHFFFAOYSA-N 457.570 5.878 0 40 JKAB O=C(Nc1ccc(O)c(-c2nc3cnccc3o2)c1)c1ccc(-c2ccc(Br)cc2)o1 32088968 HSOXSIVSSBTFTL-UHFFFAOYSA-N 476.286 5.870 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(OCc2ccccc2)cc1)N(CCCN(C)C)C3=O 32593441 ZLKJKJYZWRMULG-MHZLTWQESA-N 482.580 5.177 0 40 JKAB COc1ccc(Nc2ccccc2NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 32981903 KECSEJNIGWNFQS-LVZFUZTISA-N 491.613 5.090 0 40 JKAB Cc1cc(OCc2nnc(SCc3cc(=O)c4ccc(C)c(C)c4[nH]3)n2C)cc(C)c1Cl 33064368 JTBABIRGIHVBPR-UHFFFAOYSA-N 469.010 5.415 0 40 JKAB Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)Nc3cccc(Cl)c3)c2)o1 33265016 BLFKAQJZQNHWSR-UHFFFAOYSA-N 480.977 5.088 0 40 JKAB CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 34656360 IZEUIYYDWBKERE-RRXMTBKISA-N 454.739 8.372 0 40 JKAB CCCCOc1ccc(C2=NN3[C@H](c4ccc(OCCC)cc4)Oc4ccccc4[C@H]3C2)cc1 36352169 MZQZIWNJORNYAD-PXJZQJOASA-N 456.586 6.897 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)c1ccccc1 44846100 QGUNQSMOLATOFV-LMSSTIIKSA-N 482.605 5.882 0 40 JKAB CCc1ccc(-c2c(C(=O)NCCCc3ccco3)sc3c2cnc2ccc(F)cc23)cc1 45944021 FKHZFAUVUYYAAQ-UHFFFAOYSA-N 458.558 6.774 0 40 JKAB CCOc1ccccc1N(Cc1nc(-c2ccc(OC)cc2)oc1C)S(=O)(=O)c1ccccc1 48989910 TZUFNOCSUDWRJI-UHFFFAOYSA-N 478.570 5.453 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 49649291 FQDHNMDEXZELOD-NCRFVDKVSA-N 476.576 5.401 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)o2)c1C 59176195 LZIIRNBUZRATHS-UHFFFAOYSA-N 472.781 5.956 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)c(OC)c1 59294573 SSJQUDZPOIDCIC-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB O=c1/c(=C/c2ccccc2Cl)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 59678042 KGDXIPPOPWCTHT-LWUPDDLQSA-N 489.427 5.626 0 40 JKAB Cc1nc(COc2cccc(/C=C/C(=O)N3CCCC[C@@H]3c3nc(-c4ccccc4)no3)c2)cs1 62626127 PMZYAJZQKQXLOY-XIQMRYHBSA-N 486.597 5.848 0 40 JKAB O=C1CCCN1c1ccc(CSc2nc3ccccc3c(=O)n2CCc2ccccc2)cc1 67259305 ZZKONHXLZNWDSL-UHFFFAOYSA-N 455.583 5.058 0 40 JKAB O=C(NCCc1coc(-c2ccc(F)cc2)n1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 69389045 POVLBHYTYNGYIN-UHFFFAOYSA-N 462.447 5.464 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)c1 72328288 JMPZZZVLMBCABZ-UHFFFAOYSA-N 453.564 5.188 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5[C@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2[C@]1(C)C(=O)O 85978336 YJBVHJIKNLBFDX-WANGJZEUSA-N 498.748 7.660 0 40 JKAB in-man COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 89457551 ZYQXIABDZGCILG-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB Cc1nc(NS(=O)(=O)c2ccc3c(c2)[C@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2cccc(C(=O)O)c2)N3)oc1C 100194657 YSEYIDAXQSRKGV-VGPXMGFGSA-N 493.585 5.087 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 100768268 UDFXPIPQZSBISS-DRLORSAXSA-N 490.625 5.009 0 40 JKAB O=C(Nc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(Cl)cc1 100847052 IVSZAJWOEGWOFP-NRFANRHFSA-N 462.340 5.893 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 102759989 MBIOULGFXPJTOP-DSNGMDLFSA-N 474.582 5.248 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc(Cl)c1O 106700670 ZZPPKKFVLAZFMK-APSNUPSMSA-N 458.750 5.988 0 40 JKAB O=C(O)c1ccccc1-c1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)o1 106730706 XRIPSVRIJKMTQZ-ODLFYWEKSA-N 484.327 5.644 0 40 JKAB CC(C)(C)c1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc(C(C)(C)C)c1O 106761579 SHDWVUPYCRDACI-PGMHBOJBSA-N 453.604 6.103 0 40 JKAB CC1CCN(C(=S)c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)CC1 107790380 PXQFGDDQNMEEMO-UHFFFAOYSA-N 454.433 6.589 0 40 JKAB CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118918334 ZPYPZEQRDUNLER-BUBAHFIXSA-N 484.677 6.498 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222549574 JQVXYCHGVGWBSD-NDEPHWFRSA-N 456.630 5.258 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 222599872 WTFRMTZEHPQTMJ-YKSBVNFPSA-N 459.030 5.264 0 40 JKAB Cc1ccc(N(CC(=O)NCc2ccc3ccccc3c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 222769854 TUJDUVXRGINCBW-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 222985863 XMGSAICIFOAKBF-NHCUHLMSSA-N 455.967 5.466 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223132316 RQDHFDQNFFRVOA-AREMUKBSSA-N 463.021 5.295 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)ccc2Cl)c(C)c1 223183504 OQRIADOUBWKSNK-SFHVURJKSA-N 483.033 5.737 0 40 JKAB CCOc1ccccc1N(Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1)S(C)(=O)=O 223241001 BENRLSWKACFIMG-FQEVSTJZSA-N 492.641 5.031 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1C(C)C 223291292 FWUYCJUULLBZPC-OAQYLSRUSA-N 494.657 5.584 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 223310865 KRWWTLSYENVQSR-UFHPHHKVSA-N 486.656 5.744 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c(Br)c1 223324941 RJGLEEDIQPMFET-IRBZQWRBSA-N 498.446 5.564 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 223540848 GJOBSRVVZFFSJX-HXUWFJFHSA-N 465.421 5.403 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 223602208 SZNZFEKCVVTQBX-HXUWFJFHSA-N 465.059 5.485 0 40 JKAB CC(C)(C)c1ccccc1OCCNC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 223717401 IHAVRYLNOICVSK-UHFFFAOYSA-N 463.449 5.698 0 40 JKAB Cc1c(Cl)cnc(NC(=S)NCC2(c3ccccc3)CCCCC2)c1Br 223991463 BLMUEEUMXVVNBA-UHFFFAOYSA-N 452.849 5.994 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224067709 CKUWMHZEEDERHM-AREMUKBSSA-N 499.655 5.346 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc1OCC 224271745 XQOCENGWKRDLKC-FQEVSTJZSA-N 489.056 5.260 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)c1 224292050 QHUVZUGFFDFZFW-DHIUTWEWSA-N 459.644 5.740 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1CSc1ccc(Cl)cc1 224348031 PIKMGMNFIHDUGU-UHFFFAOYSA-N 462.796 6.656 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224429355 FJLSTYOTVNQLQV-ZEQRLZLVSA-N 461.587 6.450 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccccc1C(C)C 224571878 TUZNPVRVQVNMME-UHFFFAOYSA-N 479.620 7.307 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1CSc1ccccc1 224655819 PSOMLKDLQNXYDQ-UHFFFAOYSA-N 481.061 6.302 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 224857741 UDGSZJDMHVJIKT-VWLOTQADSA-N 494.657 5.392 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224865997 AZIXEBPRJQMABG-LJQANCHMSA-N 491.459 5.855 0 40 JKAB CCCCc1ccc(N(CCCC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)cc1 224884040 YGHJBQKNNDPBKU-UHFFFAOYSA-N 464.631 5.466 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCC3)cc2)ccc1Cl 224911937 GELCTUFYKHFFAT-UHFFFAOYSA-N 469.994 5.302 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1CCCNc1ccccc1 225050200 HXLNREIYKOJHCC-IZZNHLLZSA-N 459.663 5.863 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1 225100831 ORQUOSZMNMHEAY-AREMUKBSSA-N 466.691 6.042 0 40 JKAB Cc1ccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 225108674 RHKHJXOAMYYSRG-SANMLTNESA-N 497.466 6.009 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCCC1 225149335 NTJMURIFGKCBGY-HXUWFJFHSA-N 471.041 5.708 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 225190443 JUMWFYURUYFRGW-VWLOTQADSA-N 470.654 5.873 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 225199890 NBCUZIVCBAGHRI-IBGZPJMESA-N 487.438 5.003 0 40 JKAB O=C(O)C[C@H](NC(=S)Nc1cccnc1Sc1ccc(Cl)cc1)c1cccc(Cl)c1 225223162 WHQRWPFZFWJIFR-SFHVURJKSA-N 478.426 6.042 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C)cc1 225251158 MUEJSCDKDTZCBW-IBGZPJMESA-N 459.428 5.024 0 40 JKAB COc1ccc(/C=C/C(=O)N2CCS/C2=C/c2csc(Nc3ccc(F)cc3)n2)cc1 225252718 VHFVDBRGGCVFSJ-SOSMMASZSA-N 453.564 5.622 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)C 225351073 JZLTYJGOVIMRTN-SANMLTNESA-N 480.649 5.454 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 225489681 UVHKASRYPPYFNU-AREMUKBSSA-N 478.633 5.474 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)cc1 225575868 BAQFTKARCLOAJB-WUFINQPMSA-N 495.652 5.490 0 40 JKAB CC[C@@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 225649783 FDFPNIOFJDUNEX-HSZRJFAPSA-N 466.603 5.018 0 40 JKAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccc(Cl)cc3Cl)ccc21 225706623 FPANZICCIAXCPS-UHFFFAOYSA-N 491.487 5.162 0 40 JKAB COc1ccc(N(CCCC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1 225708905 MTYDVGHTMMRHMF-UHFFFAOYSA-N 484.643 5.172 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2n1Cc1ccc(Cl)cc1 225782677 IRAJGKXBNYQSEF-UHFFFAOYSA-N 465.383 5.219 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccc4ccccc4c3)ccc2n1Cc1ccc(Cl)cc1 225782839 YQQPIRGMOOIPTF-UHFFFAOYSA-N 480.998 5.719 0 40 JKAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2N1CC(C)C 225868166 OGSDAWKDWVTEGY-UHFFFAOYSA-N 479.627 5.673 0 40 JKAB Cc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1Cl 225987378 QKDFBLDICVPVAB-UHFFFAOYSA-N 463.386 5.308 0 40 JKAB CCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 231428333 BDSVPSJUHRPLPM-UHFFFAOYSA-N 457.423 5.026 0 40 JKAB Cc1cc(C(C)C)cc(OCC(=O)O)c1-c1cc(-c2ccc(Cl)cc2)n(CCc2ccccc2)n1 257217901 DBBDJKKKTMHNCZ-UHFFFAOYSA-N 489.015 7.008 0 40 JKAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@H](CC)N32)cc(Br)c1OC 260778611 RUVFSRKXUBWRSG-GDIGMMSISA-N 462.413 5.231 0 40 JKAB Cc1cc(Br)c2c(c1)C(C)(C)CC1(CC(C)(C)c3cc(C)cc(Br)c3O1)O2 299803679 PQXLMICNXGIMSO-UHFFFAOYSA-N 494.267 7.345 0 40 JKAB CCCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 408534680 UCLOSLRTJBKMCT-QHCPKHFHSA-N 450.604 5.222 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 408549301 XBBBYFSGFITFQR-UHFFFAOYSA-N 468.644 5.243 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1 408561730 KPOOKPYUESFDEH-UHFFFAOYSA-N 478.614 5.107 0 40 JKAB Cc1ccccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)Nc1ccccc1Cl 408581900 VBSHLXAKTTXNNK-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB CCn1c(S/C(=C\c2c(OC)ccc3ccccc23)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408632549 JNYCEUMZYUZFFZ-HAHDFKILSA-N 491.569 5.362 0 40 JKAB CCOc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)ccc1OCc1ccc(Cl)cc1 408632985 IMSYZKLMZTYKLL-UCQKPKSFSA-N 480.973 6.412 0 40 JKAB O=C(O)/C(=C/c1cc(Br)cc(Cl)c1O)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408634616 SMDMWZOIEPSQBO-MLPAPPSSSA-N 487.162 5.464 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccccc2N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408682268 KSMCFUFLZZLGBV-QYVRTBTHSA-N 498.582 5.952 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2cccc(Cl)c2)cc1 408697898 MKLNYPVROXNTMZ-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB Cc1cccc(COc2c(Cl)cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2Cl)c1 409122886 CRWPAAHGZBGMFL-LPYMAVHISA-N 490.452 7.497 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1Br 409126496 BKRXFFVJLNTVHQ-BXUJETTOSA-N 452.414 6.243 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2)N(Cc1ccccc1)Cc1ccccc1 409135770 SGFWPHLUJAZQKQ-CLIWUFLNSA-N 498.670 7.826 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1cccc(F)c1 409179979 RGHXAOBEKKFNOT-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB Cc1ccc(-c2sc(NC(=O)CCC(=O)c3cc(C)ccc3C)nc2-c2ccccc2)cc1 409202469 SQKCOPQEZKSYCI-UHFFFAOYSA-N 454.595 7.004 0 40 JKAB CCc1cccc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 409234862 NKRGYJDOMKSXOQ-HXUWFJFHSA-N 464.631 5.422 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)ccc1OC(=O)c1ccc(F)cc1 409261039 AHVJFFWVCNSKEK-UHFFFAOYSA-N 464.518 5.700 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 409344856 LCDBDXRKWIPFEX-UHFFFAOYSA-N 492.432 5.157 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O 409345021 KXXDIPFSNRGFQR-LZYBPNLTSA-N 454.857 5.342 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 409375564 MNSUMQQOZBSYHX-QFIPXVFZSA-N 454.523 5.181 0 40 JKAB CCCc1nc(Cc2ccc(F)cc2Cl)c(C(=O)O)cc1-c1ccc(Br)cc1 585265321 LNHAMTOJNMZFHH-UHFFFAOYSA-N 462.746 6.545 0 40 JKAB CN1CCCCCCN(C(=O)CCC2CCCC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583275 NHKFAFBOCZXODK-MHZLTWQESA-N 490.688 6.122 0 40 JKAB CC1CCN(c2ncc(C(=O)N3CCCCCCCN(C(=O)C(C)C)c4ccccc4C3)cn2)CC1 643587931 QZPQISNTGGERRY-UHFFFAOYSA-N 491.680 5.308 0 40 JKAB CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccc(Br)cc1[C@H]2N[S@@](=O)C(C)(C)C 1988182126 GRSLYZJKSJMVJV-LBEKAKSKSA-N 485.488 5.115 0 40 JKAB Cc1cccc2sc(NC(=O)c3sc4nc5c(c(C(F)(F)F)c4c3N)CCCC5)nc12 664076 LLJGOGGSXVPVTK-UHFFFAOYSA-N 462.522 5.947 0 40 JKAB Brc1ccc(-c2nn3cc(-c4ccc5c(c4)OCCO5)c4c3n2CCCC4)cc1 703678 SENYIDXPLXCFQG-UHFFFAOYSA-N 450.336 5.340 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)NCc2ccccc2)cc1 884269 XEEIJUDMEXTCCI-UHFFFAOYSA-N 471.626 5.230 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 922443 TYUFSEFRQVENSA-RUZDIDTESA-N 482.671 5.580 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2ccccc2F)N2CCOCC2)cc1 1236173 YTZRWCPKRHGVRF-HSZRJFAPSA-N 454.567 5.187 0 40 JKAB Cc1ccc(NC(=O)N2CCN(c3ncnc4c(-c5ccc(Cl)cc5)nsc34)CC2)cc1 1370847 SITOORNTKFIULL-UHFFFAOYSA-N 464.982 5.069 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc(C)nc3c2sc(=S)n3-c2ccccc2)cc1 1638188 USPZUWKJEBBIEV-UHFFFAOYSA-N 466.613 5.453 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1C 1839013 DQQDSUBGBZGSNX-CSKARUKUSA-N 469.393 7.239 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3ccc(F)cc3)sc2c1 2236741 PWWMICLFIGQPIP-JOCHJYFZSA-N 472.497 5.609 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2F)cc1Cl 2255222 NNSMOVKQQLQXJG-UHFFFAOYSA-N 453.853 5.482 0 40 JKAB Cc1ccc2c(c1)N(C(=O)c1ccc(Br)cc1)C(C)(C)c1ssc(=S)c1-2 2262066 YKEMLEPYCQGIJQ-UHFFFAOYSA-N 462.459 7.173 0 40 JKAB COC(=O)c1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3N=C3C(O)=Nc4ccccc4N32)cc1 2328159 RBZSEQLUEBEYDM-QHCPKHFHSA-N 463.497 5.209 0 40 JKAB CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 2411804 JZTYCTPHAOYGIO-UHFFFAOYSA-N 466.994 6.170 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2Cc2ccco2)cc1 2449232 HTDCJHUFGLMZBF-UHFFFAOYSA-N 462.575 5.154 0 40 JKAB COc1cc2c(cc1NC(=O)c1cccc(N3C(=O)c4ccccc4C3=O)c1)oc1ccccc12 2638660 BRINSMMDBJBECO-UHFFFAOYSA-N 462.461 5.648 0 40 JKAB CCOc1ccc(C(=O)c2cn(Cc3ccc(OC)cc3)c3ccc(OCC)cc3c2=O)cc1 2687719 YTKJRRSALFQCOJ-UHFFFAOYSA-N 457.526 5.087 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(Nc4ccc(OC)c(Cl)c4)ncnc32)cc1 2715150 BCWGSIKJXAYTKZ-UHFFFAOYSA-N 456.933 6.502 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccccc4Cl)ncnc32)cc1 2715254 MKKKUZNTFVASSH-UHFFFAOYSA-N 454.961 6.752 0 40 JKAB O=C1CN(C(=O)c2cccc3ccccc23)[C@@H](c2ccc(F)cc2)c2cc(Br)ccc2N1 2724462 QEPBQKXSLFJXGD-VWLOTQADSA-N 489.344 5.925 0 40 JKAB O=C(CCC(=O)OCC(Cl)=C(Cl)Cl)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2751620 VESLMOPZSXDFCW-UHFFFAOYSA-N 475.155 5.718 0 40 JKAB CCOc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(OC)c(OC)c2)N3)cc1 3012182 ZTBAWLYPLIPAEA-DYESRHJHSA-N 490.482 5.212 0 40 JKAB Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)Cn1c(C)nc2ccccc21 3183351 PSDRVKUJCIMHDA-AREMUKBSSA-N 471.604 7.003 0 40 JKAB COc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCCC4)c1 3240851 ZTYWWDNTWHVSEM-UHFFFAOYSA-N 491.638 5.456 0 40 JKAB CC(C)(C)c1csc(NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccccc23)n1 3242557 FDOQZCBJBGBEPT-UHFFFAOYSA-N 463.606 7.575 0 40 JKAB O=C(Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c1)c1ccc(-c2ccccc2)cc1 3246038 UMHHOVSKEVPUTD-UHFFFAOYSA-N 484.511 6.532 0 40 JKAB COc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(N(c2ccccc2)C(C)C)cc1 3250542 DMZWURDCSFPOJL-UHFFFAOYSA-N 464.587 5.759 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCCC[C@H](Sc3ncnc4sc5c(c34)CCCC5)C2=O)cc1 3267544 VDJVDVXIEUIOPH-NRFANRHFSA-N 493.698 6.181 0 40 JKAB O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccc2ccccc2c1 3309551 DNSDWTLSVGSQTR-UHFFFAOYSA-N 461.970 6.581 0 40 JKAB O=C(c1ccc(F)cc1)c1ccc(OCc2nnc(-c3ccccc3Br)o2)cc1 3375749 KXZAAPOJGBHQLC-UHFFFAOYSA-N 453.267 5.448 0 40 JKAB CCOc1ccc(-c2nc(CSc3nnc(Nc4ccc(C(C)C)cc4)s3)cs2)cc1OC 3426391 AVEHXWFQLOGOJP-UHFFFAOYSA-N 498.699 7.228 0 40 JKAB O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1 4122842 OWBAAOUFENURGC-UHFFFAOYSA-N 479.630 6.608 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)Nc3ccc(C)cc3)cc2c1 6135015 BFWMVPZUKAYMLB-UHFFFAOYSA-N 464.679 5.330 0 40 JKAB O=C(CSc1nc2ccccc2s1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1 8453289 OJDHJNRQAUMDRS-NRFANRHFSA-N 465.550 6.045 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2coc3c(C)c(C)ccc23)cc1 8614287 GJVJZMQZPHZDAF-UHFFFAOYSA-N 468.509 6.238 0 40 JKAB aggregator C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)Nc1ccccc1-c1ccccc1 8748627 HSKHPJRQXSAARI-TZIWHRDSSA-N 485.609 5.362 0 40 JKAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4cc(C)ccc4C)C3)nc3ccccc32)cc1 8752989 SEDOISFLJNLQMB-NRFANRHFSA-N 455.558 5.261 0 40 JKAB Cc1cc(C)cc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2cccc(Cl)c2)CCCN5CCC4)c1 8756743 DDAUACRXUWPLEB-MEIHLTSWSA-N 498.026 6.887 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccs4)n3C3CC3)[C@H](c3ccco3)C2)cc1 8862148 MBPRTWDIHQGXAQ-FQEVSTJZSA-N 489.626 5.713 0 40 JKAB CCC(C)(C)[C@H]1CCc2oc3cc(C)c(NS(=O)(=O)c4c(C)cc(C)cc4C)cc3c2C1 8870413 LCZUBXHGOTYVQP-FQEVSTJZSA-N 453.648 7.008 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1ccc(-c2cc(Cl)ccc2Cl)o1 8892773 IEFNDSJCTKCYBD-UHFFFAOYSA-N 476.168 6.393 0 40 JKAB Cc1ccc(-c2csc3nc(CSc4nnc(N5CCC(C)CC5)n4C4CC4)[nH]c(=O)c23)s1 8938265 OOHZTVCMRSJLHM-UHFFFAOYSA-N 498.703 5.477 0 40 JKAB COc1ccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCCCC4)c(OC)c1 9076043 BHCKDMJEPXXITE-UHFFFAOYSA-N 463.559 5.677 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1 9142274 VMIDHMRXHYZXGO-UHFFFAOYSA-N 471.626 6.546 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCC(c2nc3ccccc3s2)CC1 9217891 VXVMSAXLXQRGFR-UHFFFAOYSA-N 489.670 5.312 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 9260685 YXIMUJVACOIWAJ-UHFFFAOYSA-N 465.804 5.036 0 40 JKAB O=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9292288 XEOWDISCRSNHAC-CQSZACIVSA-N 454.400 5.038 0 40 JKAB Cc1ccc(-c2c3c(nc4sc(C(=O)c5cccc(Br)c5)c(N)c24)CCCC3)o1 9311287 WFCBGGIGYNLBRN-UHFFFAOYSA-N 467.388 6.319 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1C 9504399 YVFCABBOWCZASF-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB Cc1c([C@H]2Sc3ccccc3NC2=O)c2ccccn2c1[C@@H]1Sc2ccccc2NC1=O 9509505 ATTFNIOOZIOTRE-PKTZIBPZSA-N 457.580 5.819 0 40 JKAB CCC(=O)N(c1nnc(SCc2csc(N(C(C)=O)c3cccc(C)c3)n2)s1)C1CC1 9533178 NHTPIHVKCRCVPA-UHFFFAOYSA-N 473.649 5.185 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OCc1ccc(Cl)cc1 9553372 UAAKQOHWMASJLD-MTJSOVHGSA-N 451.881 5.801 0 40 JKAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)c(C)n1Cc1cccs1 9596753 NUDBEMMQYKQETA-MHZLTWQESA-N 471.582 5.018 0 40 JKAB Cc1ccc(-c2nnc([C@@H](C)Sc3nnc(COc4ccccc4Cl)n3C3CC3)o2)cc1 9683691 IJOLBSUASMQDBD-OAHLLOKOSA-N 467.982 6.057 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](Sc1nnc(-c2ccco2)o1)c1ccccc1 9713388 JCTANXHLQQJSSA-KRWDZBQOSA-N 479.867 6.474 0 40 JKAB CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 9907106 LRNGMBQLINZVKC-HHHXNRCGSA-N 495.583 5.492 0 40 JKAB CC(C)c1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)Cc2ccc(-c3ccccc3)cc2)n1 12007996 SPXPALILILWISE-UHFFFAOYSA-N 479.540 5.187 0 40 JKAB CCCCCC1CCC([C@H]2CCc3nc(-c4ccc(OC(F)(F)Cl)cc4)ccc3C2)CC1 12285211 JIIFISOEVWMYBJ-AOMIVXANSA-N 462.024 8.408 0 40 JKAB COc1cc2c(cc1OC)CN(C(=O)C(=O)c1cn(Cc3ccccc3Cl)c3ccccc13)CC2 12419713 JCVLUJSRLQCKBG-UHFFFAOYSA-N 488.971 5.128 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(-c2ccccc2Cl)o1 12483934 BBCCCSISSZUKLB-UHFFFAOYSA-N 451.737 6.008 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3ccc(S(N)(=O)=O)cc3)(N(C)C)C(C)(C)C)ccc21 12524703 CTYGFDKEKSJMGI-XIFFEERXSA-N 496.617 5.895 0 40 JKAB COc1ccc(N2C(=O)/C(=C\N(C)Cc3ccc(Cl)c(Cl)c3)c3ccccc3C2=O)cc1 12632445 XIHSEMZLBVNCJW-QNGOZBTKSA-N 467.352 5.662 0 40 JKAB Cc1nc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)c2c(C)c(C)sc2n1 12636661 JCEYQBXHBPMERI-UHFFFAOYSA-N 484.071 7.192 0 40 JKAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1 12801933 HUJYDCKRFAKJTF-KRWDZBQOSA-N 490.547 5.137 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)N(c4ccccc4CC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12874266 IRZDQGDTBVVHIX-JHOBJCJYSA-N 463.581 6.122 0 40 JKAB biogenic O=C1CS[C@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)N1c1ccc(Cl)cc1 12961019 LTITYVDJVDFDAF-HSZRJFAPSA-N 489.811 6.126 0 40 JKAB Cc1cc(NC(=O)c2ccc(CN(C)CC(=O)Nc3ccccc3Cl)cc2)ccc1Cl 13058208 GVYASANSCDWSDW-UHFFFAOYSA-N 456.373 5.625 0 40 JKAB Cc1cc(C)c2nc(N(Cc3ccccc3)C(=O)[C@H]3CC(=O)N(c4cccc(C)c4C)C3)sc2c1 13129016 STXAVDGNUFDXIA-QHCPKHFHSA-N 483.637 6.116 0 40 JKAB Brc1ccc(OCCSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1 13131975 PQPGVYSNXZNAPW-UHFFFAOYSA-N 467.392 5.322 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1C)C(=O)Nc1ccc(Sc2ccc(C)c(C)c2)cc1 13140277 XSUHIGKFLRNYMK-RUZDIDTESA-N 478.683 6.253 0 40 JKAB Cc1ccc(F)cc1Nc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3 13148251 AMXXMUTYFFHXSC-UHFFFAOYSA-N 456.011 7.317 0 40 JKAB COc1ccc(CCN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1OC 13496051 RFRJYZOQWQPWIB-SANMLTNESA-N 492.641 5.250 0 40 JKAB CCCCc1nc2cc(NC(=O)c3ccc(Cl)cc3)c(C)nc2n1Cc1ccc(OC)cc1 13509670 JZWJALFFJSGACZ-UHFFFAOYSA-N 462.981 6.045 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc(C)c3O)nc2c1 13519435 VYYZHJFPUXOHDC-UHFFFAOYSA-N 462.502 5.349 0 40 JKAB O=C(NC[C@H]1CCC[C@@H](CNC(=O)c2cccc3ccccc23)C1)c1cccc2ccccc12 13576452 MBVNNLUJOODMLS-SZPZYZBQSA-N 450.582 5.959 0 40 JKAB Cc1cc(NC(=O)c2nnc3c(-c4ccc(Br)cc4)c(C)nn3c2C)ccc1Cl 13635791 XPFJEUXRQQOUDM-UHFFFAOYSA-N 470.758 5.385 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)Cc1c(Cl)cccc1Cl)c1ccccc1 13681756 GCFDFXZIILXNBJ-OAHLLOKOSA-N 463.386 5.426 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(OCc2ccccc2)c1 14274252 ARKYKWJKRCNJKG-UHFFFAOYSA-N 498.448 6.430 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 14276237 OXDQHBCEFYZCGG-UHFFFAOYSA-N 496.803 6.382 0 40 JKAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccnn1Cc1ccc(Cl)cc1Cl 14673241 QXOFNNNMZWFYQE-UHFFFAOYSA-N 468.266 5.245 0 40 JKAB CC(=O)n1cc(/C=C/c2ccc3cccc(OCc4ccccc4Cl)c3n2)c2ccccc21 15016200 YKNLMADATOMTCD-JQIJEIRASA-N 452.941 7.252 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1 15987011 AXINUMMHRTZAJP-BLLLJJGKSA-N 499.431 5.175 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)S2)cc1 16161911 BMEHEZPNBDGZJR-MTCPJELPSA-N 454.935 5.460 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(-c4nc5ccccc5o4)c3)o2)cc1Cl 16346788 UVXKQAYBMYPCTF-WYMLVPIESA-N 454.913 7.369 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2c1 16401357 SLIISYVIDXLNER-UHFFFAOYSA-N 470.381 5.966 0 40 JKAB CCCCCCNCc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1 16638166 BNCVPRIQWHXRRW-UHFFFAOYSA-N 454.836 6.750 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3ccccc3Cl)no2)n1-c1ccccc1 16842936 FUDGEWFSRUJLHV-UHFFFAOYSA-N 452.948 5.443 0 40 JKAB CC(C)N1CCc2c(sc(NC(=O)COc3ccccc3)c2-c2nc3ccccc3s2)C1 17113390 MEIDHDSJMDSMTB-UHFFFAOYSA-N 463.628 5.809 0 40 JKAB COc1ccccc1-n1c(/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)nc2ccccc2c1=O 18024334 OXDZCCMIWYHKHU-CLCOLTQESA-N 485.543 5.482 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(C(C)(C)C)cc3)o2)nnc1-c1ccc(Cl)cc1 19928820 RPVWLNQVKJGFRT-UHFFFAOYSA-N 453.999 6.258 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccc(Br)c2)N2CCOCC2)c1C 19938413 PBVZDPPCFACHBA-HXUWFJFHSA-N 475.408 5.394 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c(Cl)c1 20111384 CHANEJXZAMBDHV-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 20451397 AYGUQEXBFYARHD-GAJHUEQPSA-N 453.007 6.340 0 40 JKAB CCOc1ccc(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OCC 20483478 JOYVTOLPFRMTMM-UHFFFAOYSA-N 472.629 5.350 0 40 JKAB Cc1nc2sc3c(c2c2nc(-c4ccc(OC(C)C)cc4)nn12)CCN(Cc1ccccc1)C3 20548273 HHLWUHRTXSUZPC-UHFFFAOYSA-N 469.614 5.660 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)nnc2c1-c1ccc(Cl)cc1 20672705 LTCPXDGEBDVHSG-UHFFFAOYSA-N 459.859 5.587 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc3ccccc3cc2OC)CC1 21576560 ZYDKFHLZZFJRAP-UHFFFAOYSA-N 465.981 5.203 0 40 JKAB CCn1c(Cc2ccccc2)nn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1=S 22918436 HGKAXQPVDXYDEP-UHFFFAOYSA-N 483.685 5.389 0 40 JKAB Cc1cccc(NC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccccc2)c1 23126948 CFOPMTDBZVDLQN-UHFFFAOYSA-N 462.596 5.801 0 40 JKAB CCc1ccc(-c2nc(CSc3nnc(NCCc4ccc(OC)c(OC)c4)s3)cs2)cc1 24031725 POVPSRNYRAJNSR-UHFFFAOYSA-N 498.699 6.188 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Oc2ccccc2)cc1 28208569 JUTNLVIDPPORIJ-UHFFFAOYSA-N 464.587 5.225 0 40 JKAB Cc1nc(NC(=O)c2cc(-c3ccc(F)c(F)c3)on2)sc1-c1nc(-c2ccc(F)cc2)no1 31816472 MUMUTHCWYIAMQY-UHFFFAOYSA-N 483.431 5.493 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2cc(-c3ccccc3)sc2c1=O 33278143 YFCGFBZXGWNFDO-UHFFFAOYSA-N 463.584 5.078 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2)c(Cl)c1)c1ccccc1 33653780 XVRJUHUNWAEEJC-OAHLLOKOSA-N 479.385 5.050 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3ccc(NC(=O)/C=C(/C)C(=O)O)cc3)ccc21 37018949 FFGSTXAKDYNXSM-VKAVYKQESA-N 487.581 5.515 0 40 JKAB Cc1nc(NC(=O)c2cccc(C(F)(F)F)c2)sc1-c1csc(NC[C@@H]2CCCO2)n1 40556493 KBSXTLANOMDXOP-AWEZNQCLSA-N 468.526 5.437 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12 59500404 YAOKKESNEVLQAV-VUUXHMSQSA-N 458.355 5.410 0 40 JKAB biogenic COc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2cccc(C)n2)c1 67294689 VZDRVHSNGBXDGK-RWEWTDSWSA-N 464.319 5.392 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)c(Br)c1 72193772 HFQDWMXVKWGRNL-UHFFFAOYSA-N 465.819 5.973 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)c3c(=O)[nH]c(SCc4ccccc4C)nc3n2)cc1 72333651 WSVUIIRIWLZULK-UHFFFAOYSA-N 463.606 6.870 0 40 JKAB CO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C\c1csc(-c2csc([C@@H](C)/C=C/C=C\C(C)C)n2)n1)OC 82172509 XKTFQMCPGMTBMD-SPBPRYKCSA-N 487.691 5.818 0 40 JKAB COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)CSc2ccccn2)[C@H]3c2ccc(OC)cc2)cc1 96398700 TUKGITGPLOTJJJ-ZDZJEWOYSA-N 499.636 6.014 0 40 JKAB CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)NC1CCCCC1 100156224 LBTBSRAMPLSCLN-QGDZQMKYSA-N 451.950 5.071 0 40 JKAB Cc1nc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2cccc(C(=O)O)c2)N3)oc1C 100194654 YSEYIDAXQSRKGV-VYKIUPSASA-N 493.585 5.087 0 40 JKAB O=C(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(F)cc1 101016026 GKMHNICUWXRSMF-OAQYLSRUSA-N 463.875 5.518 0 40 JKAB COc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CCC3)c(OC)c1 103140554 RVMRJNUBPBXCER-SDXDJHTJSA-N 483.520 5.762 0 40 JKAB COc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 106723897 XYECRJAGPNYPRK-NVNXTCNLSA-N 473.175 6.001 0 40 JKAB O=C1S/C(=C\c2cc(Br)ccc2O)C(=O)N1Cc1ccc(Br)cc1 106724703 UNDNDAGSWIADHF-NVNXTCNLSA-N 469.154 5.154 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccc(Cl)cc2)cc1OCC 109028544 IXZOFXNJESPLMT-UHFFFAOYSA-N 459.711 5.384 0 40 JKAB CCOC(=O)N[C@H]1CC[C@H]2[C@H](C1)C[C@@H]1C(=O)O[C@@H](C)[C@@H]1[C@@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1 201719636 ZBGXUVOIWDMMJE-QRKLHIRCSA-N 492.591 5.630 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O 205671667 PKVZLKJGLRBGDI-ZVHZXABRSA-N 470.550 5.442 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 216495779 NOXSCLGGOFYNLO-UHFFFAOYSA-N 466.946 5.555 0 40 JKAB COC(=O)c1cn(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c2ccccc12 222594884 DDMYYGFNCQQHSN-UHFFFAOYSA-N 496.972 5.187 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)COc2ccccc2Cl)cc1 222802001 BLVFJPFQWODZAB-LJQANCHMSA-N 485.411 5.414 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 223030288 XIYJJMCOJPUNIL-DLBZAZTESA-N 467.462 5.559 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2 223063543 LYVNHVODMHKEMG-XMMPIXPASA-N 489.081 5.665 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223154173 LVVMULVDIKAAOE-IBGZPJMESA-N 473.853 5.433 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)ccc2Cl)cc1 223183206 KSMABZKSHDOTQK-KRWDZBQOSA-N 469.006 5.429 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C(C)C 223310368 SGMYEWMBDFPLNQ-ZWKOTPCHSA-N 481.058 5.121 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 223318157 PIJOCYXGTKNSPT-NRFANRHFSA-N 499.479 6.088 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 223780756 NOKVPOALCKHOJW-NRFANRHFSA-N 495.845 5.205 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC)cc3)o2)cc1 223782973 ZGDOFMHXDMNBOL-JWQCQUIFSA-N 485.565 5.314 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223789320 VDSSIMNVNNBXKD-IZZNHLLZSA-N 469.614 5.460 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223937282 DDFIGKIUVZWRQD-RUZDIDTESA-N 491.503 6.773 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 224115662 CLQJZOYEXNBNPZ-GOSISDBHSA-N 473.455 5.276 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1Br 224212303 LUVMBXHGMSOLIE-JOCHJYFZSA-N 489.454 5.203 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224257967 HRKMVBKALASRSQ-SANMLTNESA-N 460.593 5.231 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 224364597 UGOYVGRZQKFXMX-QHCPKHFHSA-N 457.014 5.202 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 224636483 MTEXYPSDANAPQA-NRFANRHFSA-N 463.021 5.804 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224656552 QLTCPOVKTQCYQD-RUZDIDTESA-N 452.639 5.251 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC1CCCCC1 224678668 WMPSGSYQEFBUEF-QFIPXVFZSA-N 452.664 5.403 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1c(Cl)cccc1Cl 224928764 ZROOIEBNGCYPQP-UHFFFAOYSA-N 492.428 5.164 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225282004 HYYKZSLTFLKWRA-ZIAGYGMSSA-N 490.258 6.175 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1Cl 225341204 MUPLCINABBRTFT-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCc3cccc(N4CCCC4=O)c3)c2)cc1 225647022 QWZIRFVUXRBWPR-UHFFFAOYSA-N 485.653 5.829 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 225659213 JEIIHVVZXGDTIX-NTKDMRAZSA-N 450.554 5.080 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 225750595 IUEHMGGBDICHDS-HTAPYJJXSA-N 463.043 5.163 0 40 JKAB Cc1ccc(-c2noc(CNC(=S)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)n2)cc1 225817759 IHNPAXVMKUFCQN-UHFFFAOYSA-N 484.625 6.060 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(Cl)c(Cl)c2)c1 225941286 AUWLYQBCVNAKKC-UHFFFAOYSA-N 491.440 5.482 0 40 JKAB Cc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225988998 YFJCVILOWRCFTJ-UHFFFAOYSA-N 467.038 6.419 0 40 JKAB Nc1cc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)cc(Cl)c1Cl 226303336 DCMWBPUZZMFFCJ-UHFFFAOYSA-N 494.260 7.058 0 40 JKAB CC[C@@H](C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCCCC2)C1)c1ccccc1 257201235 AGVMVUHETMNHDB-UHSQPCAPSA-N 462.634 5.271 0 40 JKAB Cc1ccc(Oc2ccccc2C(=O)N(CC(=O)O)Cc2ccc(Br)cc2F)cc1 257205418 AYXVYXBEEBMFRC-UHFFFAOYSA-N 472.310 5.416 0 40 JKAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)C[C@H]3C[C@@H]21 257239008 HNNKITFMVAEIEP-IQMDFIRISA-N 492.019 5.364 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@@H](Cc2cccc3ccncc23)C1 257329155 XITAXRHQXXPURK-QFIPXVFZSA-N 470.544 5.284 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 260718265 SGEYHMYKRBLJHL-VQTJNVASSA-N 452.672 5.141 0 40 JKAB C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Br)cc3F)o2)S1 260756077 DDNVWZYSPIGJKI-OITMNORJSA-N 458.356 5.833 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 408551474 HZMFVZOPOHMYMK-UHFFFAOYSA-N 497.831 5.839 0 40 JKAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 408617185 IJOCGYVABGEMGB-UHFFFAOYSA-N 493.629 5.147 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc(Cl)c1Cl 408618013 BSGNLJXBEBMIHC-QKFIJCJASA-N 472.371 6.417 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc54)o3)cc2)c1 408630360 SIBSPPATHKNNKN-UHFFFAOYSA-N 456.523 5.948 0 40 JKAB CCn1c2ccccc2c2cc(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)O)ccc21 408631647 AETSEVIDXKJJNE-HMAPJEAMSA-N 475.957 6.736 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C(=O)O)o1 408635059 YJVJRGOSLLJRSQ-ODLFYWEKSA-N 498.900 5.575 0 40 JKAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)c1C 408638987 DQPZGEJFRRLJAX-GOSISDBHSA-N 479.374 5.850 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1C 408666044 NLNHVJYYKGVVBU-DHTSOJEISA-N 465.590 5.717 0 40 JKAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408681573 YBKXKAVUPZMAKL-NRFANRHFSA-N 488.993 5.254 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(C)c(C)c3)nn2-c2ccc(Br)cc2)c1 408696073 VUONFIHNZLXKJV-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1S(=O)(=O)N1CCCC1 408696657 DEHCMQPPPVDSCT-UHFFFAOYSA-N 482.627 5.273 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nc(-c2ccc(F)cc2)n(-c2ccc(Br)cc2)n1 408697145 FAVSMLBUQFBRGN-UHFFFAOYSA-N 487.332 6.241 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Br)cc3)n2)c1 408698953 QGYIEIRMURQOTN-UHFFFAOYSA-N 467.298 5.097 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 409154186 MXRIZZZMUNKLDC-UDWIEESQSA-N 486.471 5.949 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1OCC 409157582 RDUJNGQATCEZND-NDENLUEZSA-N 474.966 5.203 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)cc1 409167268 HSBJXTHTFJMCFE-OEAKJJBVSA-N 492.528 5.088 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCc1ccccc1F 409215103 ZXYROLFZDPTSEX-WSDLNYQXSA-N 487.549 5.039 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O 409216888 PNOYUSFDIDVADH-RGVLZGJSSA-N 459.951 5.155 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1OCC 409225099 OVMXXBWETUAQOH-UDWIEESQSA-N 490.375 5.166 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3ccc4c(ccn4Cc4cccc(F)c4)c3)C2=O)cc1 409233144 QYUQXODERLLAIV-MFKUBSTISA-N 456.542 6.374 0 40 JKAB CCc1ccc(NCc2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)cc1 409254768 FMKTXRYMOBJXAG-UHFFFAOYSA-N 469.379 5.650 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1 409258790 XQYJQZVRRGUGKK-TVHGEUBISA-N 450.626 7.578 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2cccc(C)c2C)cc1 409262879 JIFQNJMRFDUGLD-UHFFFAOYSA-N 464.631 5.878 0 40 JKAB CCc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 409264323 DOKBYPAPWHRKMA-UHFFFAOYSA-N 463.386 5.390 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1 409270446 POUZNPMHKCXDJF-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB CC(=C\c1ccccc1)/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Br)C1=O 409349957 WSAKXAKYFPLIEK-JOEZZVDMSA-N 457.349 5.070 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OC)c1OCc1ccc(F)cc1 409377425 HKLAXNWRKTVQCQ-NRFANRHFSA-N 454.523 5.181 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCCN3CCCC3)ccc21 643573801 XKVWMVKFSKFFAS-UHFFFAOYSA-N 484.729 5.067 0 40 JKAB CC(C)CC(=O)N1CCCCCCN(C)C(=O)c2ccccc2OC[C@@H]1Cc1ccccc1 643583195 KBUXMHCKIUVZGC-DEOSSOPVSA-N 450.623 5.197 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1 879337 UOBWIFOLDIZPLS-UHFFFAOYSA-N 488.613 5.120 0 40 JKAB COc1ccccc1CCNC(=O)[C@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 901319 KQWGBFRIHOFGKN-HNNXBMFYSA-N 461.509 5.011 0 40 JKAB COc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3ccccc3)n2-c2cccc(Cl)c2)cc1 925426 XRKQKYYFUUPXKK-KRWDZBQOSA-N 494.020 5.661 0 40 JKAB Cc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3cccc4ccccc34)n2C)cc1Cl 976943 WCQVWRDNIZXYOH-INIZCTEOSA-N 466.010 5.662 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(Cl)c(Cl)c2)N2CCOCC2)c1C 1098142 FNPOFDWJMQUWCH-HXUWFJFHSA-N 465.402 5.939 0 40 JKAB COc1cc2cc(CN(Cc3ccc(C)cc3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2cc1OC 1335722 FFQOJQXJNJTBFU-UHFFFAOYSA-N 491.975 5.741 0 40 JKAB Cc1ccccc1NC(=O)c1sc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)nc1C 1378924 QGAGQJZRHLMVRW-UHFFFAOYSA-N 465.966 5.412 0 40 JKAB O=C(C[C@H]1C(=O)N(C2CC2)C(=S)N1CCc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1 1441803 MMXDZOHQNNGYFD-IBGZPJMESA-N 496.847 5.178 0 40 JKAB CC(C)(C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1 1782035 WDOFBCNBOWDCHY-UHFFFAOYSA-N 485.252 6.318 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCOc1cccc(Cl)c1Cl 1826787 QOAJJNCUEUFZJZ-UHFFFAOYSA-N 459.760 6.493 0 40 JKAB O=P(Nc1cccc(C(F)(F)F)c1)(Oc1ccccc1Cl)Oc1ccccc1Cl 1859184 FKHFMTKXSBLIQH-UHFFFAOYSA-N 462.191 7.690 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)sc2c1CCCC2 2082418 YNUQIVLTDUKMFV-UHFFFAOYSA-N 484.621 6.888 0 40 JKAB Cc1cccc(-c2cc(C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c3ccccc3n2)c1 2084492 RZBUZPBSJMVSQM-UHFFFAOYSA-N 490.415 7.893 0 40 JKAB CCc1ccc(-c2cc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c3cc(Br)ccc3n2)cc1 2108097 UGSJXPQVPGUXCP-IAGOWNOFSA-N 451.408 6.345 0 40 JKAB Cc1c(CC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 2115717 OFUVVQPMUPIKHX-NRFANRHFSA-N 495.959 5.153 0 40 JKAB biogenic CC(C)Oc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2203691 CJAHBUDQDOIRIV-QHCPKHFHSA-N 486.524 6.079 0 40 JKAB CCCCOC(=O)c1ccc(-n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 2265060 BAFYGYHJLSNWNF-UHFFFAOYSA-N 499.596 5.104 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@]2(c2ccccc2)C(=O)N1c1ccc(F)cc1 2376695 WYEYBWIORLZCAK-IWVFXYMLSA-N 464.496 5.199 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2cccc(OC)c2)cc1 2443346 VVBWMHYUXOQITE-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 2453681 LCMVTEYKGMDMIN-UHFFFAOYSA-N 474.800 6.870 0 40 JKAB CC(=O)N(CC[C@@H](c1ccc(F)cc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC(C)C)cc1 2454335 LFWYSLXSSDCMAU-PMERELPUSA-N 477.620 6.971 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)ccc21 2623845 DWWDYFWUWNEJTL-OAHLLOKOSA-N 485.367 6.070 0 40 JKAB CCCCCOc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCCCCC)nc2O1 2742903 ZRUNCZMKRXCFSH-XMMPIXPASA-N 464.635 6.893 0 40 JKAB O=Cc1cc(Br)cc(I)c1OCc1ccccc1Cl 2765820 VUCYAAVWFJCASO-UHFFFAOYSA-N 451.485 5.099 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c3ccccc3n2)cc1 2774199 HGGSTVYFUGORGB-UHFFFAOYSA-N 470.016 6.641 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccncc3)cc2)no1 2931053 GGNUXYWBWBQODD-CYBMUJFWSA-N 455.301 5.831 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4Cl)cc3N2)cc1OC 3012159 LVFLAGQWYLUHLN-HNAYVOBHSA-N 480.874 5.466 0 40 JKAB Cc1ccc(C(=O)N[C@H](NC(=S)Nc2c(Cl)cccc2Cl)C(Cl)(Cl)Cl)cc1 3137209 KCYUHTMJGAFWTH-OAHLLOKOSA-N 485.651 5.715 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc21 3351581 STCRALUMZSOECK-FYWRMAATSA-N 453.494 5.496 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2cccc(Br)c2)nc2cc(Cl)ccc2c1=O 3357439 SHQGBCWWUKIFQZ-UHFFFAOYSA-N 480.815 5.199 0 40 JKAB O=C(N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccccc1Br 3388335 OKLNBEXNQNAIEI-AWEZNQCLSA-N 499.620 5.001 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)c1 3655501 LFYVKGZUBUWVBT-QGZVFWFLSA-N 492.369 6.449 0 40 JKAB COc1ccc(OC)c(-c2csc(N(CCCN(C)C)C(=O)c3ccc(C(C)(C)C)cc3)n2)c1 6075321 XKZCAPRJEZQMOZ-UHFFFAOYSA-N 481.662 5.723 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3c(Cl)cc(Cl)cc3Cl)c3ccccc3n2)cc1 7060152 LVENLNXKPGQUGO-UHFFFAOYSA-N 457.744 7.123 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2)CN1c1ccccc1Br 8753157 ILRODAYQLTWOCR-GOSISDBHSA-N 476.374 5.398 0 40 JKAB CCOc1ccc(C2=NN(c3nc(-c4ccc(F)cc4)cs3)[C@@](O)(C(F)(F)F)C2)cc1 8755822 WFQOUTZGJVSLRW-FQEVSTJZSA-N 451.445 5.213 0 40 JKAB Cc1cc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)ccc1Cl 8759653 LVMINOHFBVWFOI-LJQANCHMSA-N 477.967 6.127 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1Cl 8831436 WFJLXVLYSZQYCS-UHFFFAOYSA-N 463.946 5.774 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OCC(C)C)cc4)cc3n2)cc1 8832204 FGGKWGJYCSJNCT-UHFFFAOYSA-N 471.605 5.862 0 40 JKAB CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2)CC1 8832537 BRPSVTKARYLNBM-UHFFFAOYSA-N 458.345 5.174 0 40 JKAB O=C(Nc1c(-c2ccc3ccccc3c2)nc2ccccn12)c1ccccc1I 8833843 YUYYJHKYANYCMZ-UHFFFAOYSA-N 489.316 6.011 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccccc3O)[nH]n2)cc1F 8845455 KPNJKTAIIIFIRG-UHFFFAOYSA-N 455.445 5.459 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1OCC 8845949 LQYFYRLPKJJLNS-RUZDIDTESA-N 470.525 5.121 0 40 JKAB CC(C)CCC[C@H](C)NC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 8871087 OYOFUDVYWXYPBX-INIZCTEOSA-N 494.437 5.863 0 40 JKAB CCOC(=O)C1=C[C@]2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)Nc1cc(OC)ccc12 9210995 BCMBRIHVCRVNNH-HSZRJFAPSA-N 491.656 5.385 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9217360 GEUFGJFVDDSDPU-PMACEKPBSA-N 495.668 6.198 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(CC)cc2)cc1 9237029 GUVNFWGRPJQDKM-DNQXCXABSA-N 485.613 5.304 0 40 JKAB Cc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)c2cc3ccccc3oc2=O)cc1 9250057 DSYUQAWXFQRXLO-UHFFFAOYSA-N 458.539 5.341 0 40 JKAB C[C@H](c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1-c1ccc(Cl)cc1)N(C)C 9349380 FGQWLDWDUYUXGS-GOSISDBHSA-N 492.048 5.941 0 40 JKAB Cc1nc2c(ccc3nc(NC(=O)c4ccccc4I)sc32)s1 9404229 MPCFWEONUVXKGI-UHFFFAOYSA-N 451.314 5.071 0 40 JKAB CCOc1cc(C(=O)Nc2nc(-c3nc4ccccc4s3)cs2)cc(OCC)c1OCC 9404842 AYJDIZDNMJZLGC-UHFFFAOYSA-N 469.588 5.868 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n2CCc2ccccc2)cc1 9438693 LEAUWVSZSSGMHV-PMACEKPBSA-N 464.635 5.078 0 40 JKAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 9445772 JKYRMTUVYWVEEZ-SFHVURJKSA-N 474.586 5.045 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)NCCc1ccc(F)cc1 9463490 OPLWUJHYYUIKMJ-UHFFFAOYSA-N 456.562 5.180 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 9501207 VVFWIWLXQGOVPF-NDEPHWFRSA-N 476.580 5.462 0 40 JKAB CCCN(C(=O)Nc1cccc(C(C)=O)c1)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9607021 OZVPGKHFEVLEJI-UHFFFAOYSA-N 461.631 7.509 0 40 JKAB COCCn1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nnc1-c1ccc(Cl)cc1 9632506 ZTVCRPOVEOVZGN-UHFFFAOYSA-N 455.967 5.260 0 40 JKAB O=C(/C=C/c1cccc2ccccc12)Nc1ccccc1NC(=O)/C=C/c1cccc2ccccc12 9660132 IXNSYESGHZRACW-FLFKKZLDSA-N 468.556 7.297 0 40 JKAB O=C(NC1CC1)[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1 9669842 JOPRNSUNLKRAQM-NRFANRHFSA-N 464.978 5.352 0 40 JKAB COc1ccc(-c2[nH]c(-c3ccc(OC)c(OC)c3)nc2SCC(=O)Nc2ccc(F)cc2)cc1 9674244 VSXKJWRSGZTFRT-UHFFFAOYSA-N 493.560 5.639 0 40 JKAB CCCCOCCOC(=O)CCCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 9699818 QYGJYTBYXIVKTJ-UHFFFAOYSA-N 499.218 5.817 0 40 JKAB C[C@@H](Sc1nnc(-c2cccnc2)o1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9794845 NLNPULUSKWBRLZ-AUUYWEPGSA-N 479.949 5.237 0 40 JKAB COc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)N(C)c3ccccc3)c1C2 9859340 KZFJKHYCMJFSDE-UHFFFAOYSA-N 469.566 5.604 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1 9884164 HZIYDTGWZJHNIH-VAWYXSNFSA-N 452.873 5.088 0 40 JKAB Cc1cc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)n1C1CCCCC1 9884629 CEQKAVWVJZVUIU-DHZHZOJOSA-N 477.605 5.229 0 40 JKAB Cc1ccc(NC(=O)CNc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)cc1C 9908084 QZCISLYDYBAAIY-UHFFFAOYSA-N 475.503 5.304 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 10693188 FMTCSUYGBGTTSC-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc3c(c2=O)SCC3)c1 12140556 XTOOVBSQLDHKPF-UHFFFAOYSA-N 491.560 5.247 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OCC)c2O[C@@H]3c2cc(OC)ccc2OC)cc1 12195993 MMZJSOCZHIIMBN-RBJSKKJNSA-N 474.557 5.744 0 40 JKAB COc1cccc(-c2[nH]nc3c2[C@@H](c2cccc(O)c2)N(CCc2c[nH]c4ccc(OC)cc24)C3=O)c1 12321890 XNJJVXXDGLZWQP-MUUNZHRXSA-N 494.551 5.069 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1 12484646 DJFCBHCDJJPMRC-UHFFFAOYSA-N 466.365 5.441 0 40 JKAB Cc1nn(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C)c1Sc1ccccc1 12583965 FXKLKFPEEWXTDU-UHFFFAOYSA-N 469.997 7.208 0 40 JKAB COc1cccc2c(-c3cc4ccc(OCc5ccc6ccccc6c5)cc4oc3=O)cc(=O)oc12 12880820 LZHOVBXHGDIMLW-UHFFFAOYSA-N 476.484 6.307 0 40 JKAB biogenic CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H]2c2cccs2)c1 13075619 UNHMKNMHWMDPHM-FQEVSTJZSA-N 461.008 5.204 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1 13497718 XJSVTJUIPRSIDS-VWLOTQADSA-N 483.033 5.786 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500978 MFBDYQOGKNYAML-AREMUKBSSA-N 484.648 5.524 0 40 JKAB COC(=O)c1cccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2C)c1 13502178 OENRYQGTBOAQMM-SANMLTNESA-N 485.584 5.014 0 40 JKAB CCOc1ccccc1N1CCN(CC(=O)N(c2ccccc2)c2ccc3ccccc3c2)CC1 13562870 JJRBUPFZDZNDCL-UHFFFAOYSA-N 465.597 5.725 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 13672329 OLQDILWMRQTNRA-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB COc1ccc(C)cc1NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 13937396 MKJRLOUUNLCTIB-UHFFFAOYSA-N 496.441 5.920 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)ccc3Cl)nc2c1 13954910 WVUDXNAOIJGVBL-UHFFFAOYSA-N 466.793 6.658 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1N1CCN(C(=O)c2ccc(C)cc2)CC1 14291234 DECCYQXQYHRLJK-UHFFFAOYSA-N 498.410 5.525 0 40 JKAB COC(=O)c1c(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2c1CCC2 15379220 BOSUGCOCBWIHET-UHFFFAOYSA-N 492.578 5.096 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](OC(=O)c2ccccc2OCc2ccc(Cl)cc2)c2ccccc2)c1 15911673 ZKYXJZYCOJHPAQ-MUUNZHRXSA-N 499.994 7.073 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OC(=O)c1ccccc1 15946371 RNGSBOPJNCDTOM-XMMPIXPASA-N 491.613 5.561 0 40 JKAB COc1ccc(/C=C/C(=O)Oc2ccc([C@@H]3N=C(O)c4c(sc5c4CC[C@@H](C)C5)N3)cc2)cc1 15947557 HJHXAMYBDYSXAP-PYGHIYQZSA-N 474.582 5.929 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc2nc(SCc3cccc(F)c3)sc2c1 16283126 VNNYWOFJUSUNTE-UHFFFAOYSA-N 472.994 6.707 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 16750588 WBNUUFMNQMOJEY-SANMLTNESA-N 469.537 5.378 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)cc1OCC 17315544 MJVJWAPAOPCAQZ-UHFFFAOYSA-N 450.560 5.391 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl 19818303 PHBDJWAMZLLSLG-SFTDATJTSA-N 474.388 5.505 0 40 JKAB C[C@@H](CCc1ccccc1)Nc1ncnc2c1sc1nc(N3CCCCC3)c3c(c12)CCCC3 20064489 CZNALKDZQJCNLQ-IBGZPJMESA-N 471.674 6.542 0 40 JKAB C[C@@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 20108569 BMRJVOBEODLIBP-OAQYLSRUSA-N 488.584 5.712 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)N1c1ccc(F)cc1 20574064 QQOIMZKXRGEDAG-HSZRJFAPSA-N 472.463 5.324 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)COc4c(C)cc(C)cc4Br)cc3n2)cc1 20610327 MDLFZKBWJHPNOH-UHFFFAOYSA-N 495.377 5.216 0 40 JKAB Cc1ccc(-c2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc3c2CCCC3)cc1 20798152 FXCUDJAEXPLDCM-UHFFFAOYSA-N 452.524 5.676 0 40 JKAB CCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)c1 21124805 XYYDSKQROMTYDG-UHFFFAOYSA-N 458.002 5.076 0 40 JKAB Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4cc(C)ccc4C)CC3)[nH]c3ccccc23)c1 21362402 IALYNIUOOPMMPJ-UHFFFAOYSA-N 466.585 5.308 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc2ccccc2c1 22274621 GXPARUCSPMDGOO-UHFFFAOYSA-N 485.392 5.981 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OCC)c(Cl)c4)cc3n2)cc1 22571699 HOHKATSABDDVIY-UHFFFAOYSA-N 462.981 6.376 0 40 JKAB CCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3ccc(CC)cc23)C1 22573623 PCBPVLQUKOJGHR-GOSISDBHSA-N 487.021 5.063 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)COc2ccc(C)cc2)cc1 22708028 JKMBUFMLFKYEFA-UHFFFAOYSA-N 472.368 6.091 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1cc(Br)ccc1Cl 22743311 QFSRKFGBKNHPNP-UHFFFAOYSA-N 485.765 6.788 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc5ccccc45)cc3n2)cc1 22752501 VVVIUAXETSWLJB-UHFFFAOYSA-N 493.636 6.352 0 40 JKAB Cc1ccc(C)c(NC(=S)N[C@H](C)[C@@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)c1 23182504 JDSSXESZIAALLY-NLFFAJNJSA-N 482.694 5.742 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)N1Cc1cccs1 23226932 ZGZOZDICUKYPDX-SANMLTNESA-N 499.433 7.404 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCC[C@H]2c2cccs2)cc1 24831933 GETDZGVTIWJSDN-LOSJGSFVSA-N 487.625 5.578 0 40 JKAB O=C(CN1CCOCC1)N(Cc1ccccc1)c1nc(-c2ccccc2)c(-c2ccccc2)s1 25329968 AWDACYWLEXMTMR-UHFFFAOYSA-N 469.610 5.343 0 40 JKAB Cc1ccc(-c2ccc(Oc3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)cc2)cc1 25387720 YJEPGGNKMDRLFT-UHFFFAOYSA-N 457.599 5.780 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C(=O)N1CCC(C)CC1 26118291 PUCDYXLWCITRAY-UHFFFAOYSA-N 496.654 5.874 0 40 JKAB CCOc1cc(/C=C2\SC(=S)N=C2O)ccc1OCCOCCOc1ccccc1C 26593454 DBNVANXKPFVYAR-QNGOZBTKSA-N 459.589 5.197 0 40 JKAB CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1Cl 26779581 UABWONDSDKLLAP-IWIPYMOSSA-N 498.995 5.362 0 40 JKAB CCCCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 27745948 XISYNRBBVCMIBV-HXUWFJFHSA-N 484.445 5.392 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(Cl)c2Cl)c1=O 28539019 QBZRMNZWBIICOE-UHFFFAOYSA-N 486.222 5.763 0 40 JKAB COc1ccc(-c2cc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)ccc2OC(F)F)cc1 29796364 CQLBWENLXXMBSJ-IBGZPJMESA-N 498.501 5.594 0 40 JKAB Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1OCc1cc(=O)n2cccc(C)c2n1 33067916 CBBOAFVSHOSHAS-UHFFFAOYSA-N 455.558 5.440 0 40 JKAB Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2cc(Br)ccc2Br)n1 33588072 LXPDSMPWSDEUQN-UHFFFAOYSA-N 493.224 5.708 0 40 JKAB C[C@H]1[C@H](C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 34208814 PSVZSZBQAZPKNI-IEGIENCHSA-N 456.711 7.090 0 40 JKAB biogenic CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@H](Nc1ccccc1C(F)(F)F)C(Cl)(Cl)Cl 35047579 VXKWFFYOIFTXMQ-IUPBHXKESA-N 498.587 6.521 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3ncn(CCc4ccccc4)c(=O)c3c2C)sc(C)c1C 35672730 UGPGXGLCLISYNQ-UHFFFAOYSA-N 495.626 5.116 0 40 JKAB Cc1ccccc1C(=O)N[C@@H](C(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)C(C)C 36697814 XQYLQVKQGJFLKX-RPLLCQBOSA-N 453.586 5.179 0 40 JKAB CCOC(=O)c1sc2ncc(-c3nc4scc(-c5ccc(OC)cc5)c4c(=O)[nH]3)cc2c1C 48344096 YWXCCSOZPZQQJC-UHFFFAOYSA-N 477.567 5.422 0 40 JKAB O=c1nc2n(c3sc4c(c13)CCCC4)Cc1ccccc1/C2=C/c1cc(Br)ccc1O 55392637 HDBBUBASSXOZIC-UNOMPAQXSA-N 491.410 5.756 0 40 JKAB O=C(Cc1cccs1)Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCCC2)cs1 57761835 QOHVTJFBIXOAMT-UHFFFAOYSA-N 465.644 5.912 0 40 JKAB Cc1ncc(-c2ccncc2C)c([C@@H]2CCCN2C(=O)COc2cc(C)c(Cl)c(C)c2)n1 57775377 AWIJARUWWVYQNM-QFIPXVFZSA-N 450.970 5.168 0 40 JKAB C[C@@H]1CCCCN1c1nc(Nc2ccccc2F)nc(SCC(=O)Nc2ccc(F)cc2)n1 59639396 PYLBONQCMGDPCN-OAHLLOKOSA-N 470.549 5.003 0 40 JKAB CCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3ccccc3C2(C)C)CCCO)C(C)(C)c2ccccc21 62023162 PBXQSVWNKDNGSG-UHFFFAOYSA-N 469.693 7.039 0 40 JKAB C[C@H](Oc1ccccc1)C(=O)Nc1ccc(N(Cc2ccccn2)C(=O)[C@H](C)Oc2ccccc2)cc1 62587447 YVILWYKNAWASPU-GOTSBHOMSA-N 495.579 5.488 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccsc2c1=O 67216257 NTCUTBJRICLDBO-UHFFFAOYSA-N 491.516 5.205 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5cc(F)cc(F)c5)n4ccn3n2)cc1 67260695 QZUNKYVQWYYKLG-UHFFFAOYSA-N 465.529 5.793 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21)c1ccc(Br)s1 68713135 NDVWMNFCUOSTBE-NRFANRHFSA-N 476.779 5.171 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N[C@H](C)c3ccccc3)c(Cl)c2)cc1NS(C)(=O)=O 72050029 VVEHWCNAOXGNGT-MRXNPFEDSA-N 457.983 5.445 0 40 JKAB CCOc1ccc(-c2cc3c(=O)n(Cc4ccc(Br)cc4)ccn3n2)cc1Cl 72329623 MXHUKIKNVUKBMM-UHFFFAOYSA-N 458.743 5.026 0 40 JKAB COc1cc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)ccc1O 79190635 YYYNXPWXUTUFAG-ZRVHFQGWSA-N 494.540 5.029 0 40 JKAB O=C(C[C@@H](Cn1cccc1)c1ccc(Cl)cc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 95475096 IYNJCWWQNKMSGS-FQEVSTJZSA-N 457.401 5.479 0 40 JKAB CN1C(=O)[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)N=C(c2ccccc2)c2ccccc21 95929409 OUHSYODLRQTTCB-NRFANRHFSA-N 486.881 5.320 0 40 JKAB CCOc1cc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)cc(OCC)c1OCC 96193823 NNRGYBKXNLTIBK-UHFFFAOYSA-N 450.520 5.462 0 40 JKAB Cc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)c4ccccc4)[C@@H](c4ccccc4)C3=C(O)C2)cc1 100425884 NZYDDPIATHLTOE-DICHSLLOSA-N 484.599 7.859 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)Cc4cccs4)[C@@H](c4ccco4)C3=C(O)C2)cc1 100426065 UXQWBNUCWYBXEK-JRPXNJEYSA-N 494.616 7.442 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc12 102148623 VFHZQYVIOFVOIY-BSWAZPDLSA-N 472.010 5.147 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)C2=O)c1 106707333 HHGCDAKHBQSUPX-QFEZKATASA-N 456.542 6.374 0 40 JKAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CC)C(=O)O)C2=O)cc1OCC 110708317 FQYCPXRJPWZITP-RWZYYMRUSA-N 479.664 5.889 0 40 JKAB CC(C)c1ccc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 215218624 HXSYXXYEBWZCJI-WOJGMQOQSA-N 463.340 5.651 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)(C)C)cc1 222523153 MYYKGDSKIYRASP-HHHXNRCGSA-N 474.620 5.442 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3c(C)c(C)n(-c4ccc(Cl)cc4)c3C)N21 222671802 NGEZVSBZXXRRII-CTUHWIOQSA-N 451.039 6.430 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC(C)(C)Cc3ccccc3)ccc2C)c1 223221361 CFCSRQMZYGTFLL-UHFFFAOYSA-N 450.604 5.164 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 223303273 LPNJCDAIPZLEBU-SETSBSEESA-N 484.684 6.297 0 40 JKAB Fc1cc(Br)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 223363981 LHNSCNDUJUMBBW-FGZHOGPDSA-N 498.377 6.009 0 40 JKAB CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223433284 MIRMRQMPQKZSNL-VWLOTQADSA-N 450.966 5.015 0 40 JKAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223436678 YAORWVPLZAAUBH-HHHXNRCGSA-N 479.020 5.795 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccncc1 223512242 LGVHWQRQUVZZJS-PKTZIBPZSA-N 491.414 5.672 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 223527898 MSKMBGZRFOMCCM-LXFBAYGMSA-N 491.075 6.054 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 223711459 RPJPJMPSPJRHKG-RLWLMLJZSA-N 478.633 5.473 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 223734064 AOKLJXTUUIIMFG-HHHXNRCGSA-N 490.669 5.262 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(=O)(=O)c2ccccc2)c1C 223799475 NFPZTPWNOKNSAD-UHFFFAOYSA-N 484.577 6.037 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 223901653 BONIXNXLFAJVLT-OAHLLOKOSA-N 451.369 5.151 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)c1 223985403 DBUSCZXECOCBJM-CLJLJLNGSA-N 483.597 5.016 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)c(C)c1 223996686 ZRJNCMHMLSIQJF-PWUYWRBVSA-N 486.656 5.409 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1Cc1ccncc1 224422876 SKUCLEYXSGMXEO-JWQCQUIFSA-N 457.578 5.259 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224722396 NDBKANGLQBGVAN-IBGZPJMESA-N 487.438 5.003 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 224845652 WLWGQKGJEJBWEF-IBGZPJMESA-N 491.072 6.218 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CCCN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 224931817 APIGZHMYKOJDCI-CQSZACIVSA-N 471.878 5.526 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224987332 ONXGJLIUIPOOGJ-MUUNZHRXSA-N 472.604 5.376 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 225090272 COGVKRNDCKCXMN-VWLOTQADSA-N 471.041 5.592 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225115073 XCBNPJNJTOPUEM-AREMUKBSSA-N 497.639 5.365 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 225190190 MBLAEOFPFMWQDQ-XMMPIXPASA-N 456.627 5.564 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 225216676 MBDFXSLSVYTGIB-QHCPKHFHSA-N 460.977 5.114 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 225239072 OJZSTFHWBVFWCE-RUZDIDTESA-N 489.487 6.409 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 225306802 QHNAVNZSJDHMCY-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 225332734 TUWFHOQNUQYZTP-OAQYLSRUSA-N 465.421 5.323 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225498065 JWEABXFBOFUEPY-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c1 225608828 NDEYIBIHNSPPJF-SVBPBHIXSA-N 499.615 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 225611590 HYPOTXGJQBLILE-IIBYNOLFSA-N 451.394 5.094 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)c2ccccc2O1 225634110 IOTBIOZOEHQEPZ-QHCPKHFHSA-N 472.651 5.048 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 225688020 FENDIIADCLIKBB-JPYJTQIMSA-N 493.475 6.020 0 40 JKAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)ccc21 225724993 ACMVCXSZBRTGDW-UHFFFAOYSA-N 482.671 5.742 0 40 JKAB O=c1sc2cc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)ccc2n1Cc1ccccc1 225748064 ATOHRSDKLKMHTO-UHFFFAOYSA-N 486.618 5.179 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 225748300 QBVSLLHXUDMKHU-VFNWGFHPSA-N 453.385 5.397 0 40 JKAB Nc1nnc(/C=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)o1 226341827 ARXCHDCQGZZPEA-DAFODLJHSA-N 475.557 6.124 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 247744640 PAYZITFDTRNZCS-YCAMKHIRSA-N 489.358 5.266 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 249928904 ZHCTVPMDSYPJRO-GJBDCUKVSA-N 470.183 6.316 0 40 JKAB Cc1ccc2nc(O)c(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 253500344 DWJGXHGQFSHGNA-NOZRDPDXSA-N 478.641 5.119 0 40 JKAB Cc1ncsc1-c1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)ccn1 257281201 OOCFITJCPVOBGQ-QFIPXVFZSA-N 462.550 5.599 0 40 JKAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260917519 DSQVRDAJNUTBIR-IVZQSRNASA-N 483.461 5.294 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)c2)cc1 260924408 HNTHJYFHZVPJTD-HXUWFJFHSA-N 462.615 5.190 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3OC)c(OCC)c2)cc1 408559474 ZXJQGYAILOIGMM-UHFFFAOYSA-N 450.535 5.122 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 408560257 ODSPGICLDGKNBC-QGZVFWFLSA-N 480.973 5.591 0 40 JKAB CSc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 408601044 DUTMHAPFMWXZGP-FQEVSTJZSA-N 495.453 5.244 0 40 JKAB Cc1c(NC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)ccc(Br)c1Cl 408640552 JGOBEPLJZVXDDT-OAHLLOKOSA-N 457.755 5.556 0 40 JKAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4cc(C)ccc4C(C)C)cc3)CC2=O)cc1 408641490 LXPXBMNRRKZLEQ-NRFANRHFSA-N 472.585 6.301 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NC1CCCCCCC1 408676909 OTVGBZZLIBWKRO-UHFFFAOYSA-N 465.015 5.057 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3cccc(C)c3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408694001 GVBRVRXUJRROTA-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1Cl 408698614 OPTCKGUSWSKEHS-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccccc1-c1ccccc1 408765164 KKHSIVCBYIPSJQ-TVNKHIRZSA-N 479.579 6.777 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Br)c2)C1=O 409064651 DECWWTUOFNYHRD-CXUHLZMHSA-N 487.202 6.391 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCCOc2ccccc2Cl)cc1C 409097125 HNQBFGCDHCJLKX-UHFFFAOYSA-N 450.007 6.299 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1 409109915 NVEITJKJMHKNHB-UHFFFAOYSA-N 476.798 6.701 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3ccccc32)cc(Br)c1OCc1cccc(Cl)c1 409112842 DKRRGAXNNYZNCE-ZDLGFXPLSA-N 470.750 6.183 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409167408 IPXJJOAWTDSYOP-DEOSSOPVSA-N 487.629 5.309 0 40 JKAB O=C(Oc1ccc(Cc2ccccc2)cc1)c1ccc(COc2ccc(Br)cc2)cc1 409176480 OSCSKCQBYVPUNP-UHFFFAOYSA-N 473.366 6.838 0 40 JKAB O=C1N/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1 409198812 LGPMUXZFVHPWFL-FYJGNVAPSA-N 497.776 5.774 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 409209114 FWXCBBRNIAEVDA-CAOOACKPSA-N 454.331 5.489 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O 409239152 GRPUCUNLWBFULX-XDHOZWIPSA-N 480.355 5.240 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 409365320 ZNKQJTUPONSQCM-UHFFFAOYSA-N 495.443 5.364 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1 409412057 QPLXEDGZFQXWFV-UHFFFAOYSA-N 495.651 5.797 0 40 JKAB CSCC[C@@H](C(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)n1cccc1 575443127 WARHOGHBFRQFLX-DQEYMECFSA-N 468.066 5.370 0 40 JKAB CC(C)Cc1nc(COc2cccc(Br)c2)c(C(=O)O)cc1-c1cccc(Cl)c1 585265061 DYRYXRHZOOYQEO-UHFFFAOYSA-N 474.782 6.640 0 40 JKAB Cc1cc(C)n(CCOc2cccc(CN3CCC(O)(COc4cc(C)c(Cl)c(C)c4)CC3)c2)n1 585270613 GTIPLVRWZQVNFN-UHFFFAOYSA-N 498.067 5.255 0 40 JKAB CN1CCCCN(C(=O)C2(c3ccccc3F)CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562178 LPBFOBNVOFYNGD-VPUSJEBWSA-N 492.635 5.722 0 40 JKAB CCOc1cccc2c1OCCCCCN(C(=O)CC[C@H]1CCCO1)CCN(Cc1ccccc1)C2 643574195 IOJFPQUZGWOUKT-HHHXNRCGSA-N 494.676 5.438 0 40 JKAB CC(C)(C)OC(=O)NCC(=O)N1CCC(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CC1 2037838680 VOJROMBHUKUSCY-UHFFFAOYSA-N 493.633 5.179 0 40 JKAB COc1ccc(CNC(=O)c2cc3nc(-c4ccc(Cl)c(Cl)c4)cc(C(F)(F)F)n3n2)cc1 668899 VNDJYOQGJWZIIC-UHFFFAOYSA-N 495.288 5.661 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 865660 COQHLNPLPBLQSK-JKSUJKDBSA-N 497.290 5.375 0 40 JKAB Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)c1C 918330 KDFWWGZBFWTJCG-UHFFFAOYSA-N 494.477 5.430 0 40 JKAB Cc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)cc2)cc1Cl 959992 CXJLJJSRKIVXQF-UHFFFAOYSA-N 494.378 5.375 0 40 JKAB Cc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 1331614 KPOMTAQOAVXSEI-AREMUKBSSA-N 458.583 5.279 0 40 JKAB CCC(=O)Nc1cccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)c1 1377345 HELIWFXBSYYVFL-CQSZACIVSA-N 480.659 5.773 0 40 JKAB Cc1ccccc1CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl 1378228 ARYHUJXNNRUHOU-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB Cc1ccccc1Cn1cnc2c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c(C)c(C)cc21 1391878 LOVBKEGENXHCBS-UHFFFAOYSA-N 474.413 6.117 0 40 JKAB COC(=O)c1ccccc1OP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1ccccc1C(=O)OC 1698733 WXWSMCHTMUNZHC-UHFFFAOYSA-N 498.468 6.202 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccc(C)cc1C 1863015 YEIZIPCWCYDOKZ-UHFFFAOYSA-N 473.598 6.370 0 40 JKAB Cc1cc2c(cc1C)N(C(=O)c1ccc(Cl)cc1Cl)C(C)(C)c1ssc(=S)c1-2 2063150 WZMXMILBVOEFAE-UHFFFAOYSA-N 466.480 8.025 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C 2096379 UCZZRUYYZSQQAA-GYCJOSAFSA-N 495.572 5.622 0 40 JKAB biogenic O=C(Nc1ccc(Br)cc1Br)c1sc2cccc(Cl)c2c1Cl 2106096 SZKIDROTHVQHBK-UHFFFAOYSA-N 480.008 6.985 0 40 JKAB Cc1c(OCc2ccc(Cl)cc2F)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 2122868 KPNNTOLZRLPGPC-UHFFFAOYSA-N 462.860 6.246 0 40 JKAB biogenic CC[C@@H](COC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)CS[C@H]1c1ccc(Cl)cc1 2346593 USTOZFJXWCDEDG-KXBFYZLASA-N 473.809 6.248 0 40 JKAB Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc3c(c(-c4ccco4)c12)CCCCC3 2364189 NSGIKALFWWWXIN-UHFFFAOYSA-N 482.403 6.422 0 40 JKAB CCCCCCNC(=O)c1c(N)n(-c2ccc(OC)c(Cl)c2)c2nc3ccccc3nc12 2367322 LNYYXKCMQUUFHN-UHFFFAOYSA-N 451.958 5.128 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccc(C(C)(C)C)cc2)cc1 2417847 GPSKNLUYEKQKOU-UHFFFAOYSA-N 484.640 7.009 0 40 JKAB O=C(c1ccccc1)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)c2c1-c1ccccc1C2=O 2581934 IZKHVYAIDRZEDA-UHFFFAOYSA-N 470.955 8.116 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)c1C 2621264 NPIWZOVHDCDGED-UHFFFAOYSA-N 464.566 5.113 0 40 JKAB Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1 2757056 PHQCMPVTHOLPHT-UHFFFAOYSA-N 468.167 7.113 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)Nc1ccccc1OC(F)F 3278543 BLWBZZIHTHIKTH-UHFFFAOYSA-N 499.564 5.268 0 40 JKAB COc1cc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(F)cc4)c(C)oc3c2)cc(OC)c1 3291282 CPPQDGFMAIMLLH-UHFFFAOYSA-N 479.460 5.068 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3310633 RXRIJXZCXOCPHF-QGZVFWFLSA-N 471.479 5.138 0 40 JKAB O=C(N[C@@H](c1ccccc1)c1ccccc1Br)C(c1ccccc1)c1ccccc1 3315043 XYBYTBUSZWJEMJ-SANMLTNESA-N 456.383 6.487 0 40 JKAB COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)s1 3328395 JRAUSIMAFHIXRM-UHFFFAOYSA-N 491.392 5.007 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 3366045 QZPWABMRSBGAIG-WUKNDPDISA-N 476.624 5.642 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3397228 DXGHDAFQDVYTBA-UHFFFAOYSA-N 470.550 5.483 0 40 JKAB CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](C)CCc2cn(C)c3ccccc23)c(C(C)C)c1 3765559 IGKRPCPHFVTVER-NRFANRHFSA-N 468.707 6.848 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(F)cc4Cl)cc3)nc2c1 5949814 JVRUXALVLSIRDD-CQSZACIVSA-N 481.980 6.928 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nc4cc5c(cc4cc3C)OCO5)n2)cc1 6195106 OHRGSIFQCGGJQH-UHFFFAOYSA-N 465.556 5.135 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3cccc(Cl)c3)cc12 6321853 CDJSSNXDXPFFKO-HXUWFJFHSA-N 456.011 5.176 0 40 JKAB CCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1cn(C[C@H](O)CN(C)C)c2ccccc12 8431273 FLUSFFKCRTWZJX-XMMPIXPASA-N 484.640 5.950 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cccc(OC)c2OC32CCN(Cc3ccccc3)CC2)c1 8717743 KGUQZSAYQSESMF-SANMLTNESA-N 469.585 5.240 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)c2C(=O)Nc2ccccn2)C1 8742342 FSGAASOGCSIQNQ-HUUCEWRRSA-N 469.994 5.580 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)cc(Br)c2OC32CCCC2)cc1 8828094 UXPMNIDUSJASJT-LJQANCHMSA-N 492.211 6.034 0 40 JKAB Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)ccc2o1 8832969 VFVFTLGLSNOWRJ-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(Cl)cc1C(F)(F)F 8833071 OGNSEIMLZHFSDM-JXMROGBWSA-N 485.314 6.799 0 40 JKAB CC(C)(C)c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 8837480 IQSMPUBUFWANEO-UKILVPOCSA-N 461.403 6.989 0 40 JKAB COC(=O)c1c(C(C)(C)C)oc2cc(C)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 8870368 FDXCDUGNNKSGIL-UHFFFAOYSA-N 457.592 5.924 0 40 JKAB COCCOc1cc(NC(=O)[C@](C)(O)CSc2ccc(Cl)cc2)c(Cl)cc1Cl 8873365 ADCXIHFJAGIQDY-LJQANCHMSA-N 464.798 5.154 0 40 JKAB COc1ccc(/C=C2\N=C(SCC(=O)c3ccc[nH]3)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 8883799 YUGFWQRGIRXAOR-NDENLUEZSA-N 481.961 5.045 0 40 JKAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2ccc(C)cc2)cc1 8994902 QZEVRECJMCWXOK-HHHXNRCGSA-N 486.616 5.106 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccncc1 9128828 KTXSYWKOGNWJQZ-AWEZNQCLSA-N 469.492 5.174 0 40 JKAB CCOc1ccccc1Oc1c[nH]nc1-c1ccc(OCc2c(F)cccc2Cl)cc1O 9160605 GNQUQCHNURWPRJ-UHFFFAOYSA-N 454.885 6.345 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)c1 9170908 YMFTXAYLTPNBSB-UHFFFAOYSA-N 451.379 6.500 0 40 JKAB Cc1ccc(-n2c(/C=C/c3ccccc3O)nc3ccc(I)cc3c2=O)c(C)c1 9191410 JKKOCCDNGZKFEZ-XYOKQWHBSA-N 494.332 5.483 0 40 JKAB Clc1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)c(Cl)c1 9216145 KPALPZRFYSXIGH-QHCPKHFHSA-N 495.369 7.537 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1S[C@H](C)C(=O)Nc1ccc(N(C)C)cc1 9282942 CLISOFFIMRIRBW-OAHLLOKOSA-N 498.703 5.385 0 40 JKAB CCOc1cc(OCC)c(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 9295711 FJPYSSWFCPVRTD-GRSHGNNSSA-N 496.810 6.136 0 40 JKAB CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1 9307833 HWXABSPRVJAJBN-UHFFFAOYSA-N 463.994 5.385 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1 9309541 SVTFXIXJHJAGSC-IBGZPJMESA-N 472.614 6.187 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@@H]1c1cccc(F)c1 9345418 MAFYEFGSIFUXSD-JWQCQUIFSA-N 470.573 6.316 0 40 JKAB CC1(C)CCc2c(cc(OCC(=O)c3ccc(F)cc3)c3c(-c4ccccc4)cc(=O)oc23)O1 9420438 RLSYZFUCOQYMJP-UHFFFAOYSA-N 458.485 5.964 0 40 JKAB CCc1ccc(C2=NN(c3ccccc3)[C@]3(CC2)SC(c2ccccc2)=NN3c2ccccc2)cc1 9435958 WGXUQNGOQDOPCP-HKBQPEDESA-N 488.660 7.523 0 40 JKAB Cn1ccnc1[C@H](NC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1 9468642 CPOFNCWKBXPJAT-GOSISDBHSA-N 459.160 5.318 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](Sc2nnc(-c3ccc4c(c3)OCO4)o2)c2ccccc2)c1 9480918 NVEUFWLVWFZNES-JOCHJYFZSA-N 459.527 5.554 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)NC[C@@H](c1cccs1)c1c[nH]c2ccccc12 9503649 ZYMHCFCGHNNCAW-HYBUGGRVSA-N 463.578 5.071 0 40 JKAB Cc1c(Cl)cnc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1Cl 9545384 PZMOXDCXPGIHCE-UHFFFAOYSA-N 460.346 5.268 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2ccc(Cl)cc2)nn1 9578253 JLEGZGRQXSILFL-UHFFFAOYSA-N 470.982 6.099 0 40 JKAB CCCCCn1cnnc1SCc1nc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c(=O)[nH]1 9585360 JXEZOWCJGRLQRZ-UHFFFAOYSA-N 496.662 5.236 0 40 JKAB COc1ccccc1-n1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1cccs1 9643479 FFZSEUATHVJVJF-NRFANRHFSA-N 462.600 5.116 0 40 JKAB C[C@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(=O)N1CCc2ccccc21 9644376 JUWSINUHDMYKIN-MOPGFXCFSA-N 479.625 5.023 0 40 JKAB COc1cc2ncc3c(-c4cccc(Br)c4)nn(-c4ccc(C)cc4)c3c2cc1OC 9676157 KIUXMXPLCJHTCX-UHFFFAOYSA-N 474.358 6.329 0 40 JKAB CCOc1ccc([C@H](CNC(=O)c2ccc(C(C)=O)s2)c2c[nH]c3ccccc23)cc1OC 9726703 YXTUCVJLNZVLOV-IBGZPJMESA-N 462.571 5.401 0 40 JKAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(C)c(Cl)c1 9855917 FIYAPZROGQXGID-UHFFFAOYSA-N 472.972 5.704 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Cl 9933747 UFPWVVZKUMCHCB-MRXNPFEDSA-N 489.967 5.460 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3C)nc(N[C@H](C)C(=O)Nc3ccc(F)cc3)n2)c(C)c1 10059972 HLHZUFSBWCTZNY-HXUWFJFHSA-N 499.594 6.171 0 40 JKAB C[C@H]1C[C@@H](N(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 10153211 VTIPEJYCPRASAM-NBGIEHNGSA-N 472.566 5.655 0 40 JKAB Cc1ccccc1CNC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10330822 RRCJSAJYXFOOHS-UHFFFAOYSA-N 477.413 5.198 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1 10332561 OZNCJMGYMHULQD-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 11615684 FRIRVTYSUUPLDE-UHFFFAOYSA-N 467.572 5.040 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)noc2-c2ccc(OCc3ccccc3F)cc2O)cc1 11866324 VYUMZMXBWPDWHN-UHFFFAOYSA-N 459.395 6.460 0 40 JKAB biogenic CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 12140140 NHUDOTJHQFQEQR-UHFFFAOYSA-N 493.654 6.026 0 40 JKAB O=C(Nc1nc(CN2CCOCC2)cs1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 12764869 PZNINHUXJUILPN-UHFFFAOYSA-N 471.007 5.158 0 40 JKAB COc1ccc(CN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)C2CC2)cc1 12765239 CLKBWQFHQRWEPU-UHFFFAOYSA-N 473.602 5.053 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N[C@H]1CCCc2ccccc21 12785577 OHPMMJOHZIJVMS-ACJLOTCBSA-N 458.381 5.174 0 40 JKAB Cc1ccc(-c2csc3nc(CSc4nnc(-c5ccc(C(C)(C)C)cc5)o4)[nH]c(=O)c23)s1 12794628 MYGWUTDTHMSNLJ-UHFFFAOYSA-N 494.667 6.661 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 12878432 UDFNGCKAZOALIW-UHFFFAOYSA-N 498.439 5.573 0 40 JKAB C[C@@H](c1ccccc1)N(C)C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 12882159 CDCFWZYMHPFCEX-SFHVURJKSA-N 497.020 5.464 0 40 JKAB O=S(=O)(Nc1cc(-c2nnc3n2CCCCC3)c(F)cc1F)c1cc(Cl)sc1Cl 12918211 XGGKEKYIVCNORN-UHFFFAOYSA-N 479.361 5.119 0 40 JKAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2cc(C(=O)NC3CC3)c3ccccc3n2)cc1 12992337 MIPZYIQVHCJYIP-INIZCTEOSA-N 461.587 5.085 0 40 JKAB COc1ccccc1CN(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(C(C)C)cc1 13026695 ULWKYOWAKBQTHD-MHZLTWQESA-N 474.601 5.854 0 40 JKAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)C(=O)c1ccc(C(C)(C)C)cc1 13031213 KOWLDWAUCVGFEE-OXJNMPFZSA-N 485.049 5.890 0 40 JKAB O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)N(Cc1ccc(Cl)cc1)c1ccccc1 13086544 UNDGVQVILCWACB-UHFFFAOYSA-N 485.012 6.604 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498175 APDXEUFKDDOGQT-RUZDIDTESA-N 466.578 5.272 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 13498227 YTKIKLNUFHYRDC-AREMUKBSSA-N 464.606 5.567 0 40 JKAB COc1cc(OC)cc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c1 13498320 WMDZMEJWYXRSCN-MHZLTWQESA-N 492.641 5.450 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500510 KUEJBXAQRSMZIY-MUUNZHRXSA-N 498.675 5.770 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500831 DOYQSZOMVWRPIY-VWLOTQADSA-N 488.611 5.621 0 40 JKAB C[C@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 13668518 NMRAYIFPFIRXTP-IBGZPJMESA-N 468.594 5.196 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H](CCCC)NC(=O)OCc3ccccc3)c(Cl)cc12 13752309 ALSAUQKDWNKBFA-QFIPXVFZSA-N 499.991 6.180 0 40 JKAB Cc1ccc2c(c1)-c1c(ss/c1=N\c1ccccc1)C(C)(C)N2C(=O)c1ccc(F)cc1 13773649 ZWOBCMRHOHLUMC-COOPMVRXSA-N 460.599 7.052 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 13956000 FNHAKPXXJRMUHY-UHFFFAOYSA-N 453.394 7.278 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1Cc1cccc2ccccc12 14132422 QJUCIXBKWWAEHY-WGOQTCKBSA-N 485.992 7.309 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1Cl 14271232 BRZHLMXCPNULHR-UHFFFAOYSA-N 467.978 5.047 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)cc1Cl 14273875 YGIIPOKCBKFANF-UHFFFAOYSA-N 492.984 5.947 0 40 JKAB COc1ccccc1N1CC(=O)N(c2ccc(Br)cc2)[C@H](/C(C)=C/c2ccccc2)C1=O 15412534 XRDJBLDQVJFENL-QQDPUAARSA-N 491.385 5.310 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1 15946219 RGHBFWDIMNPPQV-QRQCRPRQSA-N 488.575 7.997 0 40 JKAB O=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)NC1CCCCCC1 16045049 KHBIIDBGAVVGOZ-UHFFFAOYSA-N 476.690 6.458 0 40 JKAB C[C@@H](NCc1c(OCc2ccccc2Cl)ccc2ccccc12)C12CC3CC(CC(C3)C1)C2 16576110 FKFVOYCSJGMUQP-ODAWRTACSA-N 460.061 7.767 0 40 JKAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)ccc1OCc1ccc(F)cc1Cl 16605975 GOHPXMYPIWQZLQ-YFKJYVEOSA-N 458.017 6.905 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)cc1Cl 16675644 JIVWCXVJEPEHHK-ZKBLBJRCSA-N 451.953 6.072 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C)cc(NS(=O)(=O)c3ccc(OC)cc3)cc12 16779624 XSBFVAIQYRWQTC-UHFFFAOYSA-N 492.597 5.542 0 40 JKAB CCC[C@@H](C)NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 19856083 CFTLPYTVJAEVPI-HXUWFJFHSA-N 466.603 5.009 0 40 JKAB CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Sc1nnc(-c2cccs2)o1 19897622 QKRHYZRMLVWEJH-UHFFFAOYSA-N 451.451 5.693 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(Cl)cc2)cc1 20235459 YEWACQXFSPMYND-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 20450727 MBECAYMRMUVFBD-QHCPKHFHSA-N 456.539 5.039 0 40 JKAB O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCN(Cc2ccc(Cl)cc2)CC1 21971791 FEVVXYCNAFREHG-UHFFFAOYSA-N 499.080 5.054 0 40 JKAB Fc1ccc(COc2ccc3ccccc3c2CNn2c(-c3ccccc3)n[nH]c2=S)cc1 22110253 VGSYYJKUCHKMRT-UHFFFAOYSA-N 456.546 6.223 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2ccc(Br)cc2)cc1 22276398 YIUAOOYIICHNBD-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)c1 22716261 QNIXLENWEUNFDM-UHFFFAOYSA-N 479.583 5.121 0 40 JKAB CCc1c(-c2cccc(OC)c2)nn(-c2nc(-c3ccccc3)c(C)s2)c1-c1cccc(OC)c1 22738809 HYDDPEKNNCSTMK-UHFFFAOYSA-N 481.621 7.218 0 40 JKAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3Sc3ccccc3)CC2)cc1 24609038 LZVYDDQWGZOOKS-UHFFFAOYSA-N 480.655 5.327 0 40 JKAB O=C(c1cc(C2CC2)nc2c1nc1n2CCCCC1)N(Cc1ccc2c(c1)OCO2)C1CCCC1 24979589 TZMSPXKUSFPALX-UHFFFAOYSA-N 472.589 5.349 0 40 JKAB COc1ccc(C(=O)[C@@H](C)n2nc(-c3ccc(Br)cc3)n(-c3ccccc3)c2=S)cc1 27526904 UAAPSCIUYRZZSE-MRXNPFEDSA-N 494.414 6.285 0 40 JKAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccco3)N3CCCCCC3)no2)cc1 28296161 DIRKZXGSTQJDFP-QHCPKHFHSA-N 451.567 5.317 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1Cl 28462574 TYDAPUFKLCFZQU-UHFFFAOYSA-N 466.346 5.447 0 40 JKAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 28629173 WRIKVEJNWVYVIV-UHFFFAOYSA-N 475.357 5.490 0 40 JKAB O=C1N[C@H]2/C(=C\c3cc(Br)ccc3O)c3ccccc3CN2c2sc3c(c21)CCCC3 32573505 DDNUSOJLYDLBCF-JDDNKDTNSA-N 493.426 5.725 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)N(CC)c3cccc(C)c3)c2c1 32985767 MAXUJIZFVPXXRS-UHFFFAOYSA-N 468.553 5.819 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)Nc5ccccc5)cc4s3)cc(=O)n2o1 33267251 DPUMJHPTFYVACS-UHFFFAOYSA-N 463.544 5.142 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 33720749 OPTPUWSPZOLLQI-LBPRGKRZSA-N 469.825 6.042 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(C)c1C)C(c1ccc(C(C)(C)C)cc1)=N2 35397162 QSCCDEYOKRECFF-UHFFFAOYSA-N 490.717 5.986 0 40 JKAB C/C(=C/C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1)C(=O)O 35958434 ILBSJMXROGDXKN-MMRAYRKESA-N 453.347 5.082 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4cccc(Cn5cc(Cl)cn5)c4)c23)cc1 36619074 ZUQBYPDHXLBLBM-UHFFFAOYSA-N 499.958 5.926 0 40 JKAB O=C(Cc1csc(NC(=O)c2ccsc2)n1)NCCC(c1ccccc1)c1ccccc1 38739582 XGNAJRJDNPFZPP-UHFFFAOYSA-N 461.612 5.338 0 40 JKAB O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)NC(=S)N1C1CCCCC1 39556222 YKNZIIGDANNAIP-UUYOSTAYSA-N 484.452 6.387 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)cc1C 41092097 IDFOXHZTQHSZEP-UHFFFAOYSA-N 471.170 5.144 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(F)cc1)N1CCCC1 44087173 WSJQGATZQCOSAP-UHFFFAOYSA-N 460.372 5.155 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCCc3ccc(Cl)cc3)c2)cc1 44883691 WPYODKRVEUEHFC-UHFFFAOYSA-N 477.413 5.465 0 40 JKAB Cc1ccc2c(C(=O)CSc3nnc(-c4ccsc4)c(-c4ccsc4)n3)c(C)[nH]c2c1 57742565 SCEAONMGGNAEKB-UHFFFAOYSA-N 462.625 6.402 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)c(OC[C@@H]2CCCO2)c1 60013206 SVFSEARVFXHBFJ-IBGZPJMESA-N 460.559 5.114 0 40 JKAB Cc1ccc(-n2ncc(C(=O)Nc3cccc(CSc4ccccn4)c3)c2C(F)(F)F)cc1 60279645 UTPRAWCYYPDCCM-UHFFFAOYSA-N 468.504 6.139 0 40 JKAB CC(C)c1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCC/C=C/4)cc1 79188535 SBDJBSCAMUHVMW-UINLWBMHSA-N 490.596 6.438 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cccnc2N2CCCCC2)cc1 85875271 RRYMXPRROAMQOB-HXUWFJFHSA-N 498.535 5.001 0 40 JKAB biogenic Cc1ncc(CN2CCCC[C@@H]2CCO)c2cc(-c3cc(=O)oc4cc5c(cc34)CCC5)oc12 96116477 NLKDRXVWMDUWSV-OAQYLSRUSA-N 458.558 5.135 0 40 JKAB biogenic CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2ccccc2OCc2ccccn2)S1 96116657 GCEWQAZEMHAPKE-XMSQKQJNSA-N 464.591 5.167 0 40 JKAB O=C(c1cccs1)[C@H](C(=O)C(F)(F)F)[C@@H](Nc1ccc2ccccc2c1)c1ccc(F)cc1 100538429 DSGZHIFRJJOMHW-YADHBBJMSA-N 471.475 6.824 0 40 JKAB CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@@H](O)C(C)(C)[C@H]6CC[C@]54C)[C@@H]2[C@H]1OC3=O 100747956 BVJDDPRBYGBPKD-XMIYTIOXSA-N 456.711 6.764 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)NCCCCCCNC(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)C1 101004347 KMQNPZJCLSVXMN-SHRQFBHGSA-N 474.734 5.767 0 40 JKAB COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(C)=O)cc(OC)c1OC(C)=O 102715147 XZJDZBXRIJKANB-VWLOTQADSA-N 478.545 5.442 0 40 JKAB COC(=O)c1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)cc1 102861133 UZIPHRBUNIWBGW-RUZDIDTESA-N 476.529 5.131 0 40 JKAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 104568280 RRSFJWMHLMWNGW-TYGXQLQZSA-N 483.836 5.784 0 40 JKAB CC(C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br 106690964 HNWBZLNYXZQWTI-ZDLGFXPLSA-N 450.329 5.612 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(NC(=O)c4ccco4)c(C)c3)o2)cc1C 108982611 KXYVBJKOHNTKHD-UHFFFAOYSA-N 473.554 5.844 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](OC(C)=O)[C@H]([C@@H](C)C5=NC[C@H](C)CC5)[C@@]4(C)CC[C@@H]32)C1 118918167 DQCWPGBLFVRMDS-XUAYUHCPSA-N 497.720 6.546 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccccc4F)C3=O)cc2)cc1 214325745 NMEAQCKRYUVXPQ-OEAKJJBVSA-N 476.529 5.388 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1c(Cl)cccc1Cl 214788203 YHKULITUECLUAJ-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB COc1ccccc1-c1ccc2c(N)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)sc2n1 215736772 XUYQJMMKGHBOHZ-UHFFFAOYSA-N 459.449 5.705 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 216262336 AMHJILMSRYIWRW-UHFFFAOYSA-N 482.414 5.061 0 40 JKAB CC(C)OC1=C(c2ccccc2)[C@@](OC(C)C)(P(C2CCCCC2)C2CCCCC2)CC=C1 222068557 NQFJCDPJQDAWBB-PMERELPUSA-N 468.662 9.051 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1c(Cl)cccc1Cl 222559626 AKJWOWXJMKCDDQ-AOMKIAJQSA-N 465.421 5.267 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 222751796 YJECHSGCHKIUHC-HXUWFJFHSA-N 490.258 6.175 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223434512 RAAYEYYRAMUFQF-SVBPBHIXSA-N 468.626 5.670 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1Cl 223453069 QVGXZADROWZZCA-DHIUTWEWSA-N 463.969 5.233 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223597213 BJCQICZUVFNZGX-MUUNZHRXSA-N 456.630 5.932 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1C 223684433 LPZIRMAVKYEOHT-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 223788827 LMPGFKPNKDNGSA-DQEYMECFSA-N 497.649 6.058 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2C)cc1 223944665 NGFZUWIOYOEHNG-UHFFFAOYSA-N 471.582 5.342 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224022016 CGNCORDLTGYCIG-GDLZYMKVSA-N 486.656 5.941 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1 224051736 IVKFCGJXGGNFIV-NDEPHWFRSA-N 472.629 5.157 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1cccc(C)c1 224114934 UTZDIUZAXULTBM-UHFFFAOYSA-N 464.993 5.507 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1COc1ccc(C(C)(C)C)cc1 224183571 DQOSOXBEWVVAFI-UHFFFAOYSA-N 453.966 6.486 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 224213599 PKOFGBCQGPNVJT-LOSJGSFVSA-N 459.018 6.320 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(OC)cc1 224226790 HXOWBSUXFYDGKU-SANMLTNESA-N 466.622 5.029 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1 224327126 HYESFVNVHYEVLT-DHIUTWEWSA-N 459.644 5.685 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccc(Cl)c(C)c3)c2)cc1 224549043 DWMKUCRCHGFIFV-UHFFFAOYSA-N 496.003 6.835 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c2ccccc2O1 224595933 AXMGTOMBVJCXDU-DEOSSOPVSA-N 492.641 5.465 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224619802 XZTHFYWSWYHFPS-BJKOFHAPSA-N 461.974 6.186 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224624503 OIFKJERZTUNRHU-DNQXCXABSA-N 471.538 5.011 0 40 JKAB CCOc1ccc(C(=O)Nc2c(C)cccc2C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224832508 UUZFPCJNAHFRJU-UHFFFAOYSA-N 487.021 5.429 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 224917395 JEIMQDSUDNYOHX-MHZLTWQESA-N 475.032 5.581 0 40 JKAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)s1)c1ccccc1Cl 225151562 FFVWGIOQZGUDOW-UHFFFAOYSA-N 484.946 5.144 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 225285792 MUYFUGKOFFYPCV-ROUUACIJSA-N 481.489 6.116 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 225300979 IOYYFXVYACMLLK-RTBURBONSA-N 479.448 5.793 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 225306464 YTHJZMGSTWNESF-CVEARBPZSA-N 485.452 5.698 0 40 JKAB Fc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC2CCCC2)cc1 225376196 YQAAAYSRNVLNTI-IZLXSDGUSA-N 498.627 6.510 0 40 JKAB CCOc1ccc(CNC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1OCC 225528173 KDPYABSMCSZTMM-UHFFFAOYSA-N 452.645 6.263 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 225645123 JFCRDGUGZGICAQ-OPAMFIHVSA-N 483.024 5.574 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 225695274 DIBDDGQSBDTLDO-LHSJRXKWSA-N 487.830 6.051 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 225712336 XOAVYKLQYPEFMY-WZONZLPQSA-N 479.448 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 225715286 ABHQOCJYNIESTD-AOMKIAJQSA-N 499.866 6.056 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)Cc2ccccc2)c1 225938662 XRTGWAGCMWLDAU-UHFFFAOYSA-N 498.648 5.400 0 40 JKAB Nc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3Br)o2)c(Cl)c1 227157747 BVSUOHGFCDYCCL-UHFFFAOYSA-N 470.548 5.960 0 40 JKAB CCOc1ccc([C@@H]2CN(Cc3ccccc3)CC[C@H]2NCc2ccc(OC(F)(F)F)cc2)cc1 245227662 RTSMZPMHQTZKTM-RRPNLBNLSA-N 484.562 6.132 0 40 JKAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4cnc(C(C)C)nc4C)CC3)CO[C@H]21 257209008 BOPMLUBNLJKRCY-LADGPHEKSA-N 493.648 5.478 0 40 JKAB C[C@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N1c2cccc3cccc(c23)S1(=O)=O 408616359 XYXUDBLCJNMXQV-MRXNPFEDSA-N 490.968 5.260 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2ccccc2)cc1 408625018 VDTKYHZIIYMFGY-UHFFFAOYSA-N 466.603 5.038 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(=O)(=O)c2ccccc2)cc1 408630229 PTFRTNXXOBDEKF-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 408667934 SFYGEBFDRKITAL-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2cccc(Cl)c2)cc1 408697343 GMDIUXIQXDLZFE-UHFFFAOYSA-N 497.780 6.001 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Br)cc3)n2)c1 408697962 KJHBKLRACDNIIS-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCN(c1ccc(C(=O)Nc2ccc(C)cc2C)cc1)S(=O)(=O)c1ccc(SC)cc1 408701679 CKXMZYFZAJYDRR-UHFFFAOYSA-N 454.617 5.493 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408703740 GRCRULALZPEELK-HHHXNRCGSA-N 479.045 6.798 0 40 JKAB O=C(NCCc1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704319 LUPVFVMFTLFHOJ-RUZDIDTESA-N 450.991 5.087 0 40 JKAB COc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1Cl 408705201 ZQNNGILFHUPWQY-DEOSSOPVSA-N 487.408 6.029 0 40 JKAB CC(=O)c1ccc(NC(=O)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 408734809 FAHRJKZQJYAIIA-UHFFFAOYSA-N 458.521 6.810 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C\c1cccc(OC(=O)c2cccc(Cl)c2)c1 408987883 PEPCEQMRXQFDCC-JAIQZWGSSA-N 482.717 5.666 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C(=O)O1 409005255 TXDKZXJINZMKKX-NHDPSOOVSA-N 472.299 6.065 0 40 JKAB COC(=O)C(=Cc1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1)C(=O)OC 409045334 GGZFPFSBMKLKRA-UHFFFAOYSA-N 474.134 5.064 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(I)c(OCC)c(OCC)c2)c2ccccc21 409117092 WMDVOUBBPOFLIP-ATVHPVEESA-N 477.342 5.386 0 40 JKAB COc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc(Cl)c1OCc1ccccc1Cl 409118705 UAFKZKHROXUJCU-MTJSOVHGSA-N 482.407 7.124 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccc(C)cc1 409126554 CLSPHBADZOGKIY-PCLIKHOPSA-N 465.615 6.589 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409127607 DNDINCYAQVLKTD-ISAVSCMOSA-N 473.414 6.998 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cccc(C)c1C)S(=O)(=O)c1ccc(Cl)cc1 409135788 QQSBPCWRWNVRFH-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Cl)c3Cl)C2=O)ccc1Cl 409159055 YYZDMJVZFHVNIZ-VIZOYTHASA-N 499.759 5.108 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409167553 IPXJJOAWTDSYOP-XMMPIXPASA-N 487.629 5.309 0 40 JKAB CC(C)c1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)cc1 409193531 FJZVUVNQSGJOTM-UHFFFAOYSA-N 489.040 7.856 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccccc3Br)n2C)cc1 409206313 UDULWVSXWTZLIM-LCUIJRPUSA-N 479.399 5.933 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409234853 NIWXTOQFLPFCGX-LFVJCYFKSA-N 463.555 5.500 0 40 JKAB COc1ccccc1C(=O)N1CCCCCCN(C)C(=O)c2ccccc2OC[C@@H]1CC(C)C 643583695 FRMMNKOHKHAGBZ-QFIPXVFZSA-N 466.622 5.277 0 40 JKAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc4ncccc4c3)CC2)C1=O 2037884837 YHMGMTMANQYOBG-UHFFFAOYSA-N 485.628 5.111 0 40 JKAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 667151 UCYDOYNTJYCSGW-UHFFFAOYSA-N 487.021 5.638 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 793191 GPYFQPDYAOYXCE-RDTXWAMCSA-N 464.831 5.178 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccccc1 916217 ZEGCTEPXTOASDF-UHFFFAOYSA-N 479.005 5.598 0 40 JKAB COc1ccccc1OCc1nnc(SCC(=O)c2ccccc2)n1CCc1ccccc1 933952 BUYBSNKONBIVIU-UHFFFAOYSA-N 459.571 5.083 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1cccc(F)c1 1331952 ILGONYRGEGKXKD-VWLOTQADSA-N 488.494 5.180 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)Nc3ccc(OC)cc3)cc2c1 1335654 OEZTUHZRYJMCDR-UHFFFAOYSA-N 487.556 5.178 0 40 JKAB Fc1ccc(CN(Cc2ccco2)[C@H](c2ccc(Cl)cc2)c2nnnn2C2CCCC2)cc1 1346020 SNBUFSVWLZMTFD-XMMPIXPASA-N 465.960 5.966 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3ccccc3c2)c(C)c1 1440607 KCEAWGLVQMRLFI-HHHXNRCGSA-N 470.594 5.211 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)CSc3ncnc4sc5ccccc5c34)c2C)cc1 1465485 UQRNTKXTPLDNHO-UHFFFAOYSA-N 487.650 6.489 0 40 JKAB Cc1cc(C)c2c(N)c(C(=O)Nc3ccc(Br)cc3Br)sc2n1 1472261 OOHBRAROCMDVNM-UHFFFAOYSA-N 455.175 5.273 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1646532 CZTKAVBIBLSAFX-UHFFFAOYSA-N 454.351 7.871 0 40 JKAB CCCCc1ccc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(Cc3ccccc3)C2=O)cc1 1785685 PKIKTJCVMOUQFB-UHFFFAOYSA-N 472.614 5.421 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CNc3ccc(Cl)cc3)cc12 1889559 KPPOGJJKVWKXOM-QHCPKHFHSA-N 493.003 5.929 0 40 JKAB CC(C)Oc1ccccc1-c1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2n1 2088870 WYJVUCWNAPHNLE-UHFFFAOYSA-N 451.353 7.248 0 40 JKAB COc1ccccc1CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)C1=O 2092993 PIHNXPWCRIIZRE-FREGXXQWSA-N 493.607 5.185 0 40 JKAB biogenic CCCCCSc1nnc2c(n1)O[C@@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Br)cc21 2095793 HNRNCCUEIGYLDA-JOCHJYFZSA-N 498.406 5.193 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccccc2)cc1OC 2100295 UUIQCLIBCRNZSX-SANMLTNESA-N 469.537 5.215 0 40 JKAB biogenic O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1cc(Cl)ccc1Cl 2225389 XFLHEZZNWDHQFA-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 2291664 SYNJQYXWMNXENW-UHFFFAOYSA-N 479.506 5.795 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3sc4c(c3c2=O)[C@@H](C)CCC4)cc1 2365472 IVLAQIIEALFJMV-INIZCTEOSA-N 495.069 6.824 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc1C 2366299 VJZSXSVUCHFOJN-UHFFFAOYSA-N 453.589 5.064 0 40 JKAB O=C(NCCc1c[nH]c2ccccc12)Nc1ccc(NC(=O)NCCc2c[nH]c3ccccc23)cc1 2380899 RDSPCVAPMCOWCY-UHFFFAOYSA-N 480.572 5.378 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)c(Cl)c1 2393651 UKAZINCXLUGCET-UHFFFAOYSA-N 458.996 5.649 0 40 JKAB CCCSc1nc(SCC(=O)c2ccc(Cl)cc2)c2c3c(sc2n1)COC(C)(C)C3 2398507 SYFHVPZCJKOIHK-UHFFFAOYSA-N 479.092 6.673 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccc(F)cc2)N1Cc1ccco1 2423755 QRICNQVBDPPRFF-LJQANCHMSA-N 454.251 5.033 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCOc1ccc(Cl)c2ccccc12 2447059 AFCPKPQRFMHZEB-UHFFFAOYSA-N 475.375 6.993 0 40 JKAB COc1cc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc(OC)c1 2453346 WXPZCKONZKYOGI-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)c1C 2657281 YKJOKMZFCAEQDO-OAQYLSRUSA-N 484.596 6.184 0 40 JKAB O=S(=O)(c1ccc(Br)cc1)N1CCN=C1SCc1ccc(Cl)cc1Cl 2711858 BPYOHSAJSUSZHR-UHFFFAOYSA-N 480.236 5.050 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)c2ccc(COc3ccccc3Cl)cc2)sc2c1CCCC2 2754058 ZJGNYJOYLCADPR-UHFFFAOYSA-N 484.017 6.677 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cc(Br)c(Br)s1 2785397 NXIOCVPZOHAEFF-UHFFFAOYSA-N 469.202 5.006 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(OC)cccc2OC)sc(C)c1-c1ccc(Cl)cc1 2888732 FWAOUNGASOGLCL-UHFFFAOYSA-N 459.951 5.823 0 40 JKAB Fc1ccc(CSc2nc3ccccc3c3nc(CCc4c[nH]c5ccccc45)nn23)cc1 2968830 YBIINKSRMZQKCM-UHFFFAOYSA-N 453.546 5.975 0 40 JKAB COc1ccccc1OCCOc1c(Cl)cc(/C=C2/N=C(c3ccccc3)OC2=O)cc1Cl 2983712 YMCGSBBCSGYOHK-HMMYKYKNSA-N 484.335 5.804 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)NCc2ccc(F)cc2)c1 3023219 OSMKTBBSYDJBPO-UHFFFAOYSA-N 494.519 5.488 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1CS(=O)(=O)c1ccc(Cl)cc1Cl 3133629 WVEIGEZWOKKUPC-UHFFFAOYSA-N 479.768 6.598 0 40 JKAB Nc1ccc(Oc2c(Br)cc(Br)cc2Br)c(Cl)c1 3159914 UHBNPYCYCSSOOR-UHFFFAOYSA-N 456.359 6.002 0 40 JKAB Cc1cc(SCC(=O)OCC(=O)c2ccc(Cl)cc2Cl)c(C)cc1Br 3240054 MVAXDDRSCQXSQY-UHFFFAOYSA-N 462.192 5.891 0 40 JKAB Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)cc1C 3268479 LEKRGRQSPPDZEF-UHFFFAOYSA-N 467.059 6.889 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1ccc(Br)cc1F 3274181 DZXFCHCEWVVPCH-UHFFFAOYSA-N 487.354 5.219 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(-c2ccccc2)n1CC 3299246 KDPJYLDDOIPDQU-UHFFFAOYSA-N 492.626 5.601 0 40 JKAB CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)O[C@H](C)C(=O)N3CCCc4ccccc43)c2C1 3302219 PBMJAHZEVMUUJT-IRLDBZIGSA-N 484.640 6.301 0 40 JKAB O=C(Nc1ccc2c(c1)CCC2)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl 3307015 VYDSCGWHMUQLHO-UHFFFAOYSA-N 479.360 5.674 0 40 JKAB CC[C@H](C)CCCCN(C(=O)c1ccc(Oc2ccccc2)cc1)c1nc2ccccc2s1 3350717 HFDLGCRSHHBSDT-NRFANRHFSA-N 458.627 7.952 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(-c4ccccc4)nc4ccccc34)ccc21 3354271 DFFRLHPVOHLROT-UHFFFAOYSA-N 499.570 6.825 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1cccnc1 3357149 SDZBTKPIMDSVNP-MRXNPFEDSA-N 498.439 5.914 0 40 JKAB O=C(OCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 3405662 AWDZDOYYZGRTOB-UHFFFAOYSA-N 457.744 6.857 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cc(C(C)(C)C)cc(C)c2C)cc1 3635643 CYSZYHXKKKGCOJ-UHFFFAOYSA-N 494.613 5.441 0 40 JKAB CCC[C@H]([C@H](CC)CNC(=O)Nc1cccc2ccccc12)N(C)C(=O)Nc1cccc2ccccc12 4975068 VIXDRDZJCSXRCV-KPURRNSFSA-N 496.655 7.473 0 40 JKAB CCOC(=O)O/C(=C\c1ccc(OC)cc1)c1c(OC(=O)OCC)n(C(=O)OCC)c2ccccc12 5954907 MWLIAWYPZMNZEM-PGMHBOJBSA-N 497.500 5.861 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2C2CCCCC2)c(OC)c1 6924566 HOUCWXGPWZPAKM-UHFFFAOYSA-N 466.607 5.122 0 40 JKAB c1ccc(-c2nn(-c3ccccc3)cc2[C@H]2[C@H]3CCc4ccccc4C3=NN2c2ccccc2)cc1 8382968 NLAJOZTYARGQMC-GMCHKSTQSA-N 466.588 7.067 0 40 JKAB COc1ccc(C2=NN(c3cccc(C(F)(F)F)c3)[C@H](c3ccc(Br)cc3)C2)cc1 8427356 XFECELHTDUBAAM-QFIPXVFZSA-N 475.308 6.832 0 40 JKAB Cc1ccc(C2=NN(C(=O)c3sc4nc(C)cc(C)c4c3N)[C@@H](c3ccc(C)cc3)C2)cc1 8450713 YGBMUANARSNLLD-JOCHJYFZSA-N 454.599 6.104 0 40 JKAB CC(C)OC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 8455818 DVEXRUJJXLNOLZ-RTRLTSMRSA-N 496.412 5.973 0 40 JKAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)c(Cl)c3)c3ccc(C)cc3c2=O)cc1 8603625 ATHSTXPOVKKDMM-UHFFFAOYSA-N 495.000 5.052 0 40 JKAB aggregator Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)Sc4nc(C)c(C)c(C)c4C(N)=O)cc3)sc2c1 8704919 XVWMWPZFMACBRN-KRWDZBQOSA-N 490.654 5.810 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(Cc3cccs3)n2C2CCCCC2)c1C 8727875 WHGRVAMXBMNVGT-KRWDZBQOSA-N 470.664 5.947 0 40 JKAB C[C@@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)Nc1ccc(Br)cc1 8735169 AXUVUCLIUXFLHY-SNVBAGLBSA-N 470.414 5.684 0 40 JKAB Cc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)c1 8768711 GLYMHEVPVDPTBC-UHFFFAOYSA-N 492.004 5.741 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)ccc3o2)cc1C 8832097 QWDGIVVNGSAVCH-SDNWHVSQSA-N 468.940 7.677 0 40 JKAB CCOC(=O)c1c(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c(-c2ccccc2)c1-c1ccccc1 8856986 CUSLHROKYQUCJI-UHFFFAOYSA-N 486.015 6.505 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(Cl)c(C)c3)CC2=O)cc1 8871458 RCPOTLICLDIMCV-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)C(c1ccccc1)c1ccccc1 8894860 ZQKJUSMPRKCVIZ-UHFFFAOYSA-N 498.011 5.719 0 40 JKAB Cc1ccc(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)c1 8922997 ZPHKNWNMBDYTDC-RUZDIDTESA-N 454.353 5.618 0 40 JKAB CCc1ccc(-c2nc3c(c(SCc4cc(C)ccc4C)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116421 FFORKMVNCUWVJS-UHFFFAOYSA-N 483.637 6.507 0 40 JKAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(C(c3ccccc3)c3ccccc3)o2)c1 9200006 SGYLPUZTXPQQET-UHFFFAOYSA-N 473.554 5.157 0 40 JKAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 9207722 ZNRZRBBEKCFFSO-INIZCTEOSA-N 480.619 5.544 0 40 JKAB O=c1cc(CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)nc2ccc(Br)cn12 9317588 DEKFKVQJWCIMQB-UHFFFAOYSA-N 490.382 6.071 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2ncc(C(F)(F)F)cc2Cl)o1 9349534 PPISWVACAJUILK-UHFFFAOYSA-N 452.845 6.060 0 40 JKAB COc1ccc(C(=O)NCc2nnc(SCc3ccccc3)n2-c2cccc(Cl)c2)cc1 9390819 WDBCLFPJZKMAEW-UHFFFAOYSA-N 464.978 5.152 0 40 JKAB C[C@@H]1CN(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2C2CCCCC2)C[C@@H](C)O1 9491428 SLFSEMMLLRSDIT-WOJBJXKFSA-N 478.662 5.255 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)N(C)c3ccccc3)nc3ccccc3c2=O)cc1Cl 9510333 VURSUKANMOCMSL-MRXNPFEDSA-N 479.989 5.191 0 40 JKAB O=C(Oc1ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc2c1)c1ccco1 9517236 ICHHMVPNOLHHDF-UHFFFAOYSA-N 479.238 5.141 0 40 JKAB biogenic Cc1cc(N[C@@H](c2nnc(-c3cccc(F)c3)o2)c2ccc(F)cc2Cl)ccc1Br 9561401 SRGZZNWIPBQOLR-HXUWFJFHSA-N 490.735 6.941 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)c1ccccc1 9666805 HTNKDJOUALOMKN-HRAATJIYSA-N 450.589 5.327 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)o2)cc1 9950820 PVFGLQYETAKBPO-UHFFFAOYSA-N 479.583 5.203 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)N(Cc1ccccc1)c1nc2c(F)cccc2s1 10219035 VMNJFVQNTCWKDK-UHFFFAOYSA-N 486.565 5.362 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2C)cc1 10314563 ZVLWVZKHCCKOQZ-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1 11088034 OOASGONSSNTNQO-SFHVURJKSA-N 480.406 5.641 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N(Cc1ccccc1)Cc1ccccc1 12249567 DAPGAVUSTWXCMJ-UHFFFAOYSA-N 479.989 5.623 0 40 JKAB O=C(Nc1ccc(Sc2ccccn2)c(Cl)c1)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 12376875 ODBMHWLNOSILHQ-UHFFFAOYSA-N 483.980 6.856 0 40 JKAB Cc1cc2cc3c(cc2n2c(SCC(=O)N(c4ccccc4)c4ccccc4)nnc12)OCCO3 12470278 NJIONIKTUNFERF-UHFFFAOYSA-N 482.565 5.419 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 12494115 BHXNYXMSKAALSY-BMRRXSRWSA-N 477.942 7.447 0 40 JKAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(N5CCCCC5)cc4)c(=O)c23)s1 12534881 CMDNDAMKXAWSND-UHFFFAOYSA-N 464.616 5.124 0 40 JKAB Cc1cc(Br)c(OCc2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c(Br)c1 12585220 AVQNYKCERVWGSQ-HUUCEWRRSA-N 497.227 5.348 0 40 JKAB COc1ccccc1-n1c(S[C@H](C)C(=O)c2ccc(F)c(F)c2)nc2ccccc2c1=O 12792862 NYNZTYUCGVZRHN-CQSZACIVSA-N 452.482 5.036 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](Cc3ccccc3)N1C(SCc1cccc(Cl)c1)=N2 12951578 RFFJLQMETKYQEK-OAQYLSRUSA-N 492.000 5.492 0 40 JKAB CCCCn1c(=O)c(CCC(=O)O[C@@H](C)C(=O)Nc2ccc([C@H](C)CC)cc2)nc2ccccc21 13038576 FMCCYBTYSBOBRD-UXHICEINSA-N 477.605 5.213 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 13041018 ZLIVBNLQXHRGKP-UHFFFAOYSA-N 490.050 5.067 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13064593 DONVLAFTYGMZPC-RUZDIDTESA-N 462.642 5.533 0 40 JKAB COc1ccc(N2C(=O)CC[C@@H](C(=O)N(c3ccccc3)c3nc(C)cs3)[C@@H]2c2ccccc2)cc1 13074909 UWUCLCGTGADDDO-VPUSJEBWSA-N 497.620 6.309 0 40 JKAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)c3cc(C)n(CC(F)(F)F)c3C)c(=O)c12 13113524 SSWURTGLGOYDOW-UHFFFAOYSA-N 459.493 5.297 0 40 JKAB Cc1ccc(Sc2ccc(NS(=O)(=O)c3ccc(Br)c(C(=O)O)c3)cc2)cc1C 13129786 DGOLLTKQXJTRRE-UHFFFAOYSA-N 492.416 5.716 0 40 JKAB O=C(CNc1ccccc1Oc1ccccc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 13147637 SIPJVCMIFUZZLM-UHFFFAOYSA-N 471.479 5.385 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C=C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 13409077 RHWCHIRIOBZLHF-UHDNBQEVSA-N 488.665 5.484 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500348 ATKFXZCNWVYNHP-VWLOTQADSA-N 490.627 5.507 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(C3CCCCC3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500597 UYDCLPIQSKILLH-NDEPHWFRSA-N 498.675 5.712 0 40 JKAB Cc1cccc2cc(CN(C3CCCC3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 13500608 HBUNHLXCVCPUDR-AREMUKBSSA-N 470.621 5.013 0 40 JKAB CC(=O)c1cccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2F)c1 13502145 HZIKEXVIHCSRKL-AREMUKBSSA-N 473.548 5.260 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@]2(CCC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1 13801536 IQYCKNVTBPYKNK-NDEPHWFRSA-N 468.626 6.624 0 40 JKAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 14066896 FRKDGFNPIKONMP-ZDUSSCGKSA-N 473.264 5.098 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3cc(C)ccc3OC)[C@@H]2c2ccccc2OC)cc1 14119088 HFHHOUDLBTYTTB-CUNXSJBXSA-N 474.557 5.144 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 14153686 ARMBAMKGOBIBQE-UHFFFAOYSA-N 466.603 5.013 0 40 JKAB CSc1nc(C)nc(C)c1C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 14167373 BMQUXQJGNJRIOS-UHFFFAOYSA-N 460.481 5.339 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)c1 14270446 GYKMRCWVPQGSMD-UHFFFAOYSA-N 461.612 6.125 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2)cc1 14396392 IGJRVPFEAQVAPB-UHFFFAOYSA-N 493.412 5.900 0 40 JKAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14398556 CLTDVJUVUDGSBP-QGZVFWFLSA-N 470.566 5.330 0 40 JKAB CC1(C)C[C@@](C)(c2ccccc2)c2cccc3c2N1C(=O)[C@@]31SCC(=O)N1c1ccc(O)cc1 14671865 GDTWYWKABYJCNE-NSOVKSMOSA-N 470.594 5.160 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 14980289 HFGSQOYIOKBQOW-RFMFWNHYSA-N 472.710 6.060 0 40 JKAB biogenic,in-vitro Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1C 15911096 GTRAIXMMOZHWJG-UHFFFAOYSA-N 472.492 5.810 0 40 JKAB CCc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)CC1=O 16044297 DWUCIYHUVLWZTR-IBGZPJMESA-N 492.959 5.230 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 16545060 VZVFUBUZOLDXBU-UHFFFAOYSA-N 484.380 6.361 0 40 JKAB CCOc1cc(CNCCc2ccc(OC)c(OC)c2)ccc1OCc1ccccc1Cl 16689266 KZBDOIBTUGAKAQ-UHFFFAOYSA-N 455.982 5.667 0 40 JKAB CCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccc(Cl)c(Cl)c5)o4)c(=O)n3n2)cc1 16701206 GVOQGKLHDKMGQW-UDWIEESQSA-N 484.364 5.331 0 40 JKAB CCOC(=O)N1CCN([C@H](c2cccc(F)c2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 19880280 JCDMSENLGNDTGH-XMMPIXPASA-N 495.620 5.620 0 40 JKAB Oc1c(-c2nc3c4c5c(sc4ncn3n2)CN(Cc2ccccc2)CC5)ccc2ccccc12 20131326 YLMIRMDPUDZWEE-UHFFFAOYSA-N 463.566 5.423 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 20152305 RXOZVVLIEXOVMS-UHFFFAOYSA-N 466.946 5.381 0 40 JKAB COc1cc(OC)cc(C2=NC3(CCCCC3)N(C(=O)c3ccc(Cl)c(Cl)c3)C2=S)c1 20152322 JUQXLKQRSKCJIG-UHFFFAOYSA-N 477.413 5.944 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)N[C@H](C)c3ccccc3)cc2c1 20448241 QLFPTPMCNBPDGZ-GOSISDBHSA-N 494.638 5.534 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 20487783 UPGZDAISSJPHJJ-DEOSSOPVSA-N 460.555 5.437 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccc(C)cc1 20492763 LFAISJMAWXVDAG-XMMPIXPASA-N 471.022 5.496 0 40 JKAB O=C(Nc1ccc(CSc2ncn[nH]2)cc1)c1ccc(-c2ccc(Br)cc2)o1 20611341 IUSLZWCIYGSNMF-UHFFFAOYSA-N 455.337 5.372 0 40 JKAB CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CCNC(=O)c2ccco2)cc1 20990059 DCKAKIBYRIFDLW-UHFFFAOYSA-N 462.424 5.248 0 40 JKAB O=C(CCc1nc(CSc2nc3cc(Cl)ccc3o2)no1)Nc1cc(F)cc(F)c1 21721754 VWANOIXEORNMTJ-UHFFFAOYSA-N 450.854 5.006 0 40 JKAB COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(F)cc1 22073689 ZPYLTPIUOQAQNI-SNWHFVAUSA-N 458.017 6.761 0 40 JKAB Cc1ccc(-n2nc(-c3cccc(OC(F)F)c3)cc2-c2cccc(OC(F)F)c2)cc1C 22562481 CHMSTNGGLDGUMH-UHFFFAOYSA-N 456.439 7.026 0 40 JKAB COC(=O)c1cccc(Cn2nc(-c3ccc(C)c(C)c3)c(Cl)c2-c2ccc(C)c(C)c2)c1 22566287 BMFRIVQIFURMNG-UHFFFAOYSA-N 458.989 6.939 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=S)NC(=O)c2cccs2)cc1 22751651 XSSOPJVTCMSMJO-UHFFFAOYSA-N 493.437 5.953 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C(C)(C)C)C4)o2)cc1Cl 22757465 NWPLMEVGUCWHCE-KQPPXVQYSA-N 497.060 6.872 0 40 JKAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccn23)cc1 22760761 INLKLWGUVMXJHE-UHFFFAOYSA-N 454.313 5.320 0 40 JKAB CN1CCN(CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@H]3[C@H]2c2ccc(Cl)cc2)CC1 22918361 ZGYQVMZTTCMRKW-ZUFNSVOPSA-N 497.470 5.364 0 40 JKAB O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3Cl)o2)n1-c1ccc(F)c(Cl)c1 24773325 VZQLFZHEBMGVFA-UHFFFAOYSA-N 499.354 6.174 0 40 JKAB CCN(C(=O)COc1ccc(Br)cc1)[C@@H](c1ccc(C)cc1)c1c[nH]c2ccccc12 27993141 FJVAKVUXLXFQHT-SANMLTNESA-N 477.402 6.256 0 40 JKAB Cc1ccccc1NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209065 ZDKFIGWFBRUOKN-UHFFFAOYSA-N 454.548 5.426 0 40 JKAB COc1ccc(NC(=O)c2nc(SCc3ccc(Cl)cc3)ncc2Br)cc1 28291981 IACFYGNMBNWYMY-UHFFFAOYSA-N 464.772 5.446 0 40 JKAB COc1ccc([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1OC 30848666 XCQWRMRXUPINMV-VKGTZQKMSA-N 490.625 5.012 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(F)c4)cc3s2)cc1C 33000775 PJLZXVICPMGPCS-UHFFFAOYSA-N 465.575 6.035 0 40 JKAB CCN(CC)C(=O)c1ccc2c(=O)n(-c3cccc(OC)c3)c(SCc3ccc(F)cc3)nc2c1 33078103 UMCHBIXPJQMDLZ-UHFFFAOYSA-N 491.588 5.308 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)N[C@H](C)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@@H](C)C2 34805240 JFEMLVUKXMCDEG-JXGJOBRASA-N 472.695 5.571 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)c1 35168753 MEPZBRMWRLYXCC-UHFFFAOYSA-N 452.576 5.047 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 35646709 ZZFOSCYDORGBMH-ZDLGFXPLSA-N 493.850 6.419 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1Cc1ccc(F)cc1Cl 38204673 ZXKRYPVKOPBFFE-ZDLGFXPLSA-N 480.369 7.113 0 40 JKAB COc1cc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c(OC)cc1Cl 38754034 KQQGSIQMEDOAPO-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H]3C(=O)O 40566541 JUENHMAHPHBWKQ-AREMUKBSSA-N 468.509 5.109 0 40 JKAB C/C=C/Cn1c(-c2ccc(OC(=O)c3ccccc3)cc2)cs/c1=N/S(=O)(=O)c1cccs1 54138376 NWGHOZHLPLAXDQ-YUSNCGDTSA-N 496.635 5.363 0 40 JKAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1sc2cc(Cl)ccc2c1Cl 57317081 UKPMGTOGVSWHNO-UHFFFAOYSA-N 481.198 7.161 0 40 JKAB CC1(C)C(/C=C/C=C\C=C2\N(CCCO)c3ccccc3C2(C)C)=[N+](CCCO)c2ccccc21 58638632 VFBDPICHYNKCQJ-UHFFFAOYSA-N 471.665 5.622 0 40 JKAB in-vitro COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c(OC)c1 59294554 DRNZBFZIWIODQC-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(C(C)C)cc3)cc2)S(C)(=O)=O)cc1C 59953569 WQHAYTRCIVDKHJ-UHFFFAOYSA-N 494.657 5.202 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2c(C)cccc2Cl)nc2ccsc2c1=O 67217454 ZUCIGOZONLFRHY-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB COc1ccccc1C(=O)N1[C@H](C(=O)Nc2nc(-c3ccccc3OC)cs2)C[C@H]2CCCC[C@@H]21 69599713 FIYHIDMEOHNOCU-WTNAPCKOSA-N 491.613 5.239 0 40 JKAB COc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1 100856062 VZAJKXPBYQYXKA-QFIPXVFZSA-N 493.792 6.426 0 40 JKAB C[C@@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)[C@H]1C[C@@H]2CC[C@@H]1C2 101988444 JAPSCGSOTQKMDC-FDYHWXHSSA-N 468.932 5.685 0 40 JKAB COc1cc(OC)c([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(C)C)cc1OC 102709839 RUWKRICDLOUWEK-AREMUKBSSA-N 478.589 6.161 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(-c4cccc(Cl)c4Cl)o3)C2=O)o1 107864427 IDADORDJYPSHAP-MFOYZWKCSA-N 478.309 5.870 0 40 JKAB CCc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)c3)nc2c1 108195896 QVVGZOKIWCLULQ-UHFFFAOYSA-N 450.538 7.495 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 222496183 FMMMHMULLBLXAU-KSFYIVLOSA-N 465.421 5.267 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)Cc1c(Cl)cccc1Cl 222559557 AKJWOWXJMKCDDQ-ZHRRBRCNSA-N 465.421 5.267 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222629978 LEGXNRWNUBDUPE-NDEPHWFRSA-N 491.075 5.912 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 222657420 YNUBUFPIVUNNMI-OAQYLSRUSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 222693076 KNJQERSMHFZOPM-QFIPXVFZSA-N 481.489 5.949 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 222703736 RANNYOGQSZIXMG-HXUWFJFHSA-N 490.258 6.175 0 40 JKAB CCOc1ccc(CCCNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 223292833 RAMULXUJKMDIOV-UHFFFAOYSA-N 494.657 5.031 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1C(C)C 223308947 GQYDCABWQJYHBR-SFHVURJKSA-N 493.069 5.446 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 223365918 RYMVPVIJMGLDQO-RBJSKKJNSA-N 472.629 5.237 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 223464451 QYSLOHMAXIDMMD-GJZUVCINSA-N 493.047 5.582 0 40 JKAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223562267 PZROJBMWAHYLJP-MUUNZHRXSA-N 458.602 5.314 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 223761875 APQXJXBJYZCBSY-IBVKSMDESA-N 481.011 5.576 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N(C)C)cc1 223904968 LCONMLJHPZLDMB-UIOOFZCWSA-N 453.615 5.424 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 223922016 WGHADVBOQVGPMV-CYBMUJFWSA-N 459.826 5.292 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 223931941 FZAWKYNBJSKBPP-MRXNPFEDSA-N 497.463 5.842 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccc(Cl)cc1 224163565 BXZPYXKBZBGXIY-UHFFFAOYSA-N 459.929 6.972 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 224316843 AGFCSQJJRSVRGA-RPBOFIJWSA-N 494.447 7.442 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1CSc1ccccc1 224328309 YKIJXSAPZQFSKO-UHFFFAOYSA-N 453.607 6.830 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)ccc1Cl 224378526 UZTNYNVHAJLSEU-RRPNLBNLSA-N 487.072 7.135 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 224450922 OWHGPTNTVPULJL-QFIPXVFZSA-N 477.432 5.547 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 224598828 YOBSTLIBSJOXNB-AREMUKBSSA-N 479.020 5.057 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224603637 ZQXYGWKPUDVVRP-QFIPXVFZSA-N 477.432 5.281 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)cc(C)c1Br 224634380 PDFPYJLOVGVKDI-QGZVFWFLSA-N 495.845 5.040 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)c1 224676392 WTLFDYPQFHWDGS-IBGZPJMESA-N 491.495 5.241 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 224762801 PMDBYOKRZUHQOI-HSZRJFAPSA-N 462.993 5.218 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C(C)C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224845514 SRAUKGGXSWYFMH-MUUNZHRXSA-N 486.656 5.662 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)ccc1F 224892200 BIGKQVDCCHLBJG-DNQXCXABSA-N 485.613 6.107 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 224892486 AFRJWDYJQOFXPU-HHHXNRCGSA-N 493.047 5.664 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)NCc3ccc(Cl)cc3Cl)o2)c(OC)c1 224930365 MOUBHDOSBKNUDO-UHFFFAOYSA-N 483.351 6.263 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 224937225 WLQNYSHEVZAJNU-MRXNPFEDSA-N 485.839 5.586 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 225006146 FYEDJZDCEUOJBI-SFHVURJKSA-N 463.043 5.164 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(I)c1 225023980 CKLXVRMWKBCIKR-UHFFFAOYSA-N 471.382 6.320 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)c1cc(Br)ccc1Cl 225069133 ULXMMLJVAMKSMB-UHFFFAOYSA-N 453.616 6.073 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 225081628 CNAOWQLHSUJRNG-RPWUZVMVSA-N 456.630 5.849 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225123859 KTQZXOZGZUKDPQ-RUZDIDTESA-N 480.649 5.201 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 225159979 JDEOIAFQYJLVPC-RUZDIDTESA-N 487.109 6.138 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225247120 JEULPGIPXGQJCF-MHZLTWQESA-N 477.048 6.196 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 225262839 GSLCKSTVEGKVNF-NDEPHWFRSA-N 488.697 5.785 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 225268370 ZSPLVZMZGKKFGA-ZWKOTPCHSA-N 465.421 5.484 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 225299588 JGRYTHZJTXIAAA-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB Fc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC4CCCC4)cc3)o2)cc1 225379055 KCCGAWITCXOMRD-NSOVKSMOSA-N 499.611 6.979 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225546721 OQXXTPRYFVVQMI-SQJMNOBHSA-N 452.639 5.393 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 225579448 NVYYRPSVJIJOQW-DHLKQENFSA-N 482.665 5.447 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 225587184 DAJBMWYCVHOULD-IIBYNOLFSA-N 467.462 5.808 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C1CCCCC1)Nc1ccc(F)cc1 225595824 RCVZSRINYUBAIH-UIOOFZCWSA-N 491.636 5.529 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 225697091 HESVNUTXYYFFIX-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)cc2)cc1 226405328 UTDUNZNSGCGVMQ-ANKXWIDRSA-N 484.596 5.158 0 40 JKAB Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1 245026730 NIORXPHSNKZWQT-UHFFFAOYSA-N 489.000 6.636 0 40 JKAB O=c1[nH]c2c(s1)[C@H](c1ccc(-c3cc(Cl)ccc3Cl)o1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 245237998 BTCQDSXCVJQHHZ-ZTLNELKESA-N 450.412 6.656 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccc(F)cc1 253529461 XTGNFOGZPHLJRN-UHONLELSSA-N 482.617 7.965 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C)CCC(=O)O)[C@]1(C)CC3 257347037 OBBXOFBLEKETGL-NOPXORLHSA-N 458.683 7.168 0 40 JKAB COc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)cc(Br)c1OC(C)C 260762715 HFNAZYIINWXNPU-UPRAQXHNSA-N 462.413 5.229 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1c2ccccc2S[C@@H]2C=CC=C[C@H]21 408531957 HQGLNAWIXJSBFD-ISKFKSNPSA-N 495.629 5.480 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)Cc2ccccc2Cl)cc1 408585794 ITFIXEBFONWZLY-UHFFFAOYSA-N 485.049 5.910 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2)c1 408644979 IWWDMRRNKHIOIQ-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1S(=O)(=O)NCc1ccccc1 408677863 RZGSUAXLCJZDTN-UHFFFAOYSA-N 498.910 5.098 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nc2-c2ccccc2)c1 408697676 KXSKBRZNZISSPS-UHFFFAOYSA-N 490.357 5.353 0 40 JKAB COC(=O)C(=Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Cl)c1)C(=O)OC 409042257 LXQDOTZGUSNXHG-UHFFFAOYSA-N 464.128 5.609 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409070439 XNWZRXAZKBXEIY-SLDJAQPHSA-N 489.977 5.224 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccc(Cl)cc2)cc1C 409101494 UIENQRLHZGDCBM-UHFFFAOYSA-N 477.033 6.552 0 40 JKAB Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1-c1ccc(Cl)cc1 409106445 NNJHIWNQUIWYDJ-UHFFFAOYSA-N 461.296 5.632 0 40 JKAB CCCc1sc2nc(SCc3ccc(Cl)cc3)n(-c3cccc(C)c3)c(=O)c2c1C 409111047 BIODVPWMLCTQMG-UHFFFAOYSA-N 455.048 6.962 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3c(C)cc(C)cc3C)n(-c3ccccc3)c(=O)c2c1C 409119279 SMLYAGFOCUCUEG-UHFFFAOYSA-N 491.682 6.364 0 40 JKAB COc1cc(CNc2ccc(C)cc2)cc(Br)c1OCc1ccc(Br)cc1 409119368 SHZMEHOTIAEJMM-UHFFFAOYSA-N 491.223 6.720 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccccc2)cc1 409128838 JAWPZHADFRDTEZ-UHFFFAOYSA-N 452.576 5.043 0 40 JKAB CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc21 409138832 IPGLUHHRBWUTON-ULJHMMPZSA-N 475.614 5.179 0 40 JKAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4)o3)C2=O)ccc1Cl 409160686 YWGYJCSYDOIVRX-NDENLUEZSA-N 496.928 5.062 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc2)c(OC)c1 409180410 SAIONEWKPFRWJV-CAOOACKPSA-N 494.613 5.454 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 409314657 GRHJVYLLFIUHEA-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3c(C)cccc3CC)n2CC)cc1 409330389 LTVBBHIJAZZDGM-SFHVURJKSA-N 452.624 5.602 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)n2C)cc1 409352026 XYGJMDVVHFMXSI-UHFFFAOYSA-N 495.830 5.103 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1\SC(=O)N(c2cccc(Cl)c2)C1=O 409354872 AJKCKQILVFFYCR-ROTLSHHCSA-N 494.056 7.447 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)cc1C)c1ccc(C)c(C)c1 409387275 AFOYTJUEMREKCR-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1 409412613 YOTRKHNQYKVSHR-FQEVSTJZSA-N 499.592 5.231 0 40 JKAB CN1CCCCCCN(C(=O)c2ccc3[nH]ccc3c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582270 PTAVPVHRHDFVGL-VPUSJEBWSA-N 473.617 5.646 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccc(F)cc2)[C@@H](C(C)C)COc2ccccc2C1=O 643584326 MLFMDXGUUWYGBB-RUZDIDTESA-N 468.613 5.337 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@H](C(C)(C)C)C4)cc1 645653 ITESRFKYDPCXOY-KRWDZBQOSA-N 463.599 6.546 0 40 JKAB COC(=O)c1ccc([C@@H]2Nc3ccc(Br)cc3C(=O)N2c2cccc(OC)c2)cc1 669194 GPFNGJZFQKEOEH-OAQYLSRUSA-N 467.319 5.015 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc(OCC)c1OCC 844003 MWHAUVWTOJRYMV-UHFFFAOYSA-N 472.925 5.634 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc(C)c1C 1003100 YBYGTNXREJAKPH-UHFFFAOYSA-N 470.501 5.441 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc2c(c1)CCC2 1332040 ZINBCGYOSSXAFF-AREMUKBSSA-N 484.506 5.270 0 40 JKAB COc1cc2cc(CN(C(=O)Nc3cccc(Cl)c3)C3CCCC3)c(=O)[nH]c2cc1OC 1335667 IQODJSXWPZEKHW-UHFFFAOYSA-N 455.942 5.175 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)n2C2CCCC2)c1 1340089 ZSGUVQMXGUTFTM-UHFFFAOYSA-N 472.010 6.067 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 1354017 FYXZGXNFORNMDT-MHZLTWQESA-N 488.584 5.529 0 40 JKAB Cc1ccc(S(=O)(=O)[C@](Cl)(SOCc2ccccc2)Sc2ccccc2)cc1 1570589 YODDNSINJDGVCX-NRFANRHFSA-N 451.034 6.276 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H](Cc1ccccc1NC(=O)CCC(=O)O)c1c[nH]c2ccccc12 1708983 MJNHFWJRPPXMQW-QFIPXVFZSA-N 465.553 6.136 0 40 JKAB CC(C)COC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 1771705 AQPJOZACCFGAAD-LJQANCHMSA-N 458.510 6.219 0 40 JKAB COc1cc([C@H]2Nc3ccc(Cl)cc3[C@@H](c3ccccc3)O2)cc(Br)c1OC 1820633 AGQWTHPBLXQOFQ-IRLDBZIGSA-N 460.755 6.350 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc(C)c(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 1953964 IVPSDIQRJWKJJJ-UHFFFAOYSA-N 494.378 5.640 0 40 JKAB CC[C@@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)C(=O)c1ccccc1 2079112 JUPDSHKEDYQURT-XMMPIXPASA-N 474.354 6.483 0 40 JKAB COC(=O)c1c(NC(=O)c2sc3cc(C)ccc3c2Cl)sc2c1CC[C@H](C(C)(C)C)C2 2081447 MJFDXEISFILZEA-ZDUSSCGKSA-N 476.063 7.115 0 40 JKAB Cc1ccc(COc2c(Br)cc(CNc3cccc(C)c3)cc2Br)cc1 2093580 QGTLZAYZCIKXCY-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(Cl)cc2)cc1 2225074 CQPTVTYAQLCHGJ-UHFFFAOYSA-N 455.008 5.612 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 2227905 HVSRVBHESHUHKF-SANMLTNESA-N 483.564 5.605 0 40 JKAB O=C(Nc1cccc2ccccc12)c1cc2cc(Br)cc(Br)c2oc1=O 2282361 FYXWWKDCKJKPFG-UHFFFAOYSA-N 473.120 5.724 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(C)cc2)cc1 2436825 FUAIIXMCIQIOJW-UHFFFAOYSA-N 472.618 5.215 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)ccc21 2626727 RGCOIBMAIRSOGD-AREMUKBSSA-N 496.010 6.968 0 40 JKAB CCOc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nc3c(c2=O)SCC3)cc1 2719920 HUULUMGIMKZDDZ-UHFFFAOYSA-N 464.534 5.591 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(OC(F)F)cc3)nc3ccccc3c2=O)cc1 3291958 DUBNFWLQWXADFN-UHFFFAOYSA-N 481.524 5.085 0 40 JKAB COc1ccc(NC(=O)[C@H](OC(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ccccc2)cc1Cl 3296373 ZQTFZRHDZPAMKI-UQNNOOFXSA-N 489.877 6.304 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2cccc(Oc3ccccc3)c2)nc2cc(Cl)ccc2c1=O 3357437 HBVOPJALJUAUNB-UHFFFAOYSA-N 494.016 6.229 0 40 JKAB COc1ccc2c(c1)c(CC(=O)NCc1ccc(C(C)C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 3671881 IQOYBCLXSRUXOM-UHFFFAOYSA-N 489.015 6.283 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(F)cc4Cl)c3)nc2c1 6284338 PGXPRSPTKUJUMM-UHFFFAOYSA-N 453.926 5.977 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCCC3)S(=O)(=O)c3cc(Cl)ccc3C)c(=O)[nH]c2c1 6407544 ZYSBWPHHQHHXJG-UHFFFAOYSA-N 473.038 5.630 0 40 JKAB O=C(CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1)c1ccc(Cl)cc1 6474854 CDTSRVGPCJPWGV-UHFFFAOYSA-N 469.397 6.161 0 40 JKAB CC1(C)CC(=O)c2c(O)c(Sc3ccc(Cl)cc3)c(=O)n(-c3cccc(Cl)c3)c2C1 8384800 CNJMDJNUKLALLG-UHFFFAOYSA-N 460.382 6.156 0 40 JKAB CCC[C@H](C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)N[C@@H](C)CCC)cc2)cc1 8691160 KWHKYHFQYLFXIC-PMACEKPBSA-N 472.651 5.205 0 40 JKAB Cc1cc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c(C)n1CC(F)(F)F 8705184 QKBNUSRECCHUFX-UHFFFAOYSA-N 472.920 5.003 0 40 JKAB O=C(O)[C@@H](Cc1c[nH]c2ccccc12)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 8717796 MWJOWUYEWYOJSE-SNVBAGLBSA-N 472.111 5.073 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1 8754877 BVTHEFDUBBBECS-GOSISDBHSA-N 461.949 5.298 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 8816862 KLUWSKVVTVHYGT-RBJSKKJNSA-N 458.558 6.125 0 40 JKAB COc1ccc([C@@H](CCNC(=O)C[C@H](c2ccc(C)cc2)c2ccc(OC(C)C)cc2)C(C)C)cc1 8836885 BSCKYWUJJUGJHT-IOWSJCHKSA-N 487.684 7.259 0 40 JKAB biogenic Cc1ccc(-c2c(C)sc3ncn([C@@H](C)C(=O)Nc4ccccc4C(F)(F)F)c(=O)c23)cc1C 8844016 VSPNJIBTHVYVJH-HNNXBMFYSA-N 485.531 6.269 0 40 JKAB COC(=O)c1c(-c2cccs2)csc1NC(=O)COc1ccc(Br)cc1C(C)C 8844218 DYYRCQRECNKOJD-UHFFFAOYSA-N 494.432 6.167 0 40 JKAB COc1cc([C@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccccc2)ccc1O 8845601 NDTPFPWWBXWZJV-VWLOTQADSA-N 475.932 5.204 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 8894377 MDUKCLAZVCEKPQ-UHFFFAOYSA-N 454.983 5.647 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 8900019 NQWGQBWSJPVLGM-UHFFFAOYSA-N 499.364 7.185 0 40 JKAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OCc4ccccc4)c2)N3)C1 8921433 OHEGDDLGYFNSEZ-JOCHJYFZSA-N 463.559 5.271 0 40 JKAB C[C@H](c1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccc(F)cc1)N1CCCCC1 8966159 XAEWLLOZBUMFDK-LJQANCHMSA-N 479.625 5.025 0 40 JKAB Cc1cccc(C(=O)O/C(=C/c2nc3ccccc3n2Cc2ccc(Cl)cc2)c2cccc(C)c2)c1 8990039 JQJDZCSEZFBOSO-VUTHCHCSSA-N 493.006 7.710 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)c3cc4ccccc4o/c3=N\c3ccccc3C)n2)cc1 9113138 BAPYPYCTZDZRQR-OHYPFYFLSA-N 481.577 6.748 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2oc3ccccc3c2CSc2nc(C)cs2)CC1 9205263 OAGMBYQKOCABMM-UHFFFAOYSA-N 479.627 5.461 0 40 JKAB Cc1ccccc1CSCCNC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O 9250462 VQTNONXXKKRIGE-UHFFFAOYSA-N 494.682 5.344 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3C)c3ccccc3n2)cc1OC 9254024 AVFZDOVYEVKKNK-UHFFFAOYSA-N 496.611 5.232 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4cccs4)nc13)O2 9280969 NVCDLMYCIBOKPO-OAQYLSRUSA-N 462.538 5.633 0 40 JKAB COc1ccc(-c2c(C(C)C)nn3c4c(cnc23)C(=O)C[C@H](c2ccccc2OC)C4)cc1OC 9290232 NYZLANKYOWMWKK-GOSISDBHSA-N 471.557 5.458 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(C)cc1 9307908 GYJUNLJCOLYWPP-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB COc1ccc(CCNCC[C@H](Cc2ccccc2Cl)[C@H]2CCOC(C)(C)C2)cc1OC 9410368 IOHBCDZCJJMTLK-GGAORHGYSA-N 460.058 5.944 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc([C@@H](C)O)c4)c(Cl)c3N2)cc1 9438750 BHFMVOJYPNVBLF-NXOUGTEYSA-N 494.901 5.511 0 40 JKAB O=C(CSc1ccccc1C(=O)NCc1ccccc1CN1CCCC1)Nc1ccc(F)cc1 9460363 TUNJXMYXQJMJBE-UHFFFAOYSA-N 477.605 5.082 0 40 JKAB COc1cccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=S)Nc2ccccc2)c1OC 9461345 IRTKCFLCCOHECX-NRFANRHFSA-N 496.430 6.014 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)CCC2 9493017 ARKUQXGBCLUQCU-UHFFFAOYSA-N 495.530 5.568 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)c2nnc(-c3cccs3)o2)nnc1-c1ccc(Cl)cc1 9587492 YLHHDGAYMUANEM-HNNXBMFYSA-N 480.018 6.861 0 40 JKAB O=C(c1cc(-c2ccco2)nc2c1cnn2Cc1ccc2c(c1)OCO2)N1CCC[C@@H]1c1cccs1 9644854 ZRXBZESCLQMQOF-OAQYLSRUSA-N 498.564 5.507 0 40 JKAB Cc1ccc2[nH]c(SCC(=O)Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)nc2c1 10059029 GGHRLBRBFQMHAR-UHFFFAOYSA-N 474.630 5.757 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)no2)cc1F 11916903 YXQSFXGOTXEFOI-UHFFFAOYSA-N 490.560 5.307 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 12319008 VOYNULGGQDAYBA-YQAXVYARSA-N 498.619 7.011 0 40 JKAB biogenic COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1 12476816 KSWBBYBVCVTCLI-RUZDIDTESA-N 466.603 5.111 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1sc(-c2ccc(Cl)cc2)nc1C 12485410 NVCUGYNWAFCYQI-UHFFFAOYSA-N 482.820 6.180 0 40 JKAB COc1ccc(-c2cc(C(=O)N[C@H](C)[C@H](c3ccccc3)N3CCOCC3)c3ccccc3n2)cc1 12498017 RCYAFWVMSAOCSP-ONOMSOESSA-N 481.596 5.102 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 12565754 HJLFAZSAKGLBBL-UHFFFAOYSA-N 471.626 6.781 0 40 JKAB CCC(C)(C)NC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 12623283 OOIFPLOGPSAXAB-UHFFFAOYSA-N 485.049 5.650 0 40 JKAB Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCCC4)c4ccccc4F)sc3nc2c1 12635927 VWIBEJJIUCFQKQ-UHFFFAOYSA-N 475.589 5.993 0 40 JKAB O=C(c1ccc2ccccc2n1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 12775959 NBGHSNRMJWPYSP-IBGZPJMESA-N 494.414 5.947 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)c1ccc(Br)cc1 12788639 VKJZMUMEIZZAIA-XJKSGUPXSA-N 478.437 5.312 0 40 JKAB COc1ccc2c(CCNC(=O)c3ccc(Oc4coc5cc(OC)ccc5c4=O)cc3)c[nH]c2c1 12902687 GJHPGVQXIKAGLQ-UHFFFAOYSA-N 484.508 5.056 0 40 JKAB biogenic O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccccc2Cl)nc1-c1ccccc1 13017394 NTQXJGZUQCEKKW-UHFFFAOYSA-N 472.976 5.341 0 40 JKAB COC(=O)c1ccc(NC(=O)c2cc3c(C)nn(-c4cccc(C(F)(F)F)c4)c3s2)cc1 13148750 QZAYTTQAIDSAOB-UHFFFAOYSA-N 459.449 5.453 0 40 JKAB CCc1ccc(N(C(=O)c2ccoc2C)[C@@H](C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1 13150916 IZAHCQNYZNJCCX-AREMUKBSSA-N 460.574 5.606 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cc(C)ccc2OC)c1 13497982 DOONFHBQCSXAKI-MHZLTWQESA-N 492.641 5.450 0 40 JKAB CCOc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 13498395 DLELUINFVUQDNQ-AREMUKBSSA-N 462.615 5.523 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C 13499154 HNJPUNNCGSXARJ-HHHXNRCGSA-N 496.615 5.172 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500960 GDPKUWFMWYBBRM-RUZDIDTESA-N 490.677 5.933 0 40 JKAB COc1ccc(OC)c([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C)cc2)c1 13502197 FYCDIBVBRZUNGI-HHHXNRCGSA-N 487.600 5.244 0 40 JKAB CC(C)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Sc4ccccc4)cc3)=NN12 13553115 LPSXHJJKFPWBMV-MHZLTWQESA-N 469.654 6.582 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)c(-c2ccccn2)n1)c1ccc(-c2ccccc2)cc1 13566514 IZQBUKAFGTUJSE-UHFFFAOYSA-N 461.550 5.638 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(F)cc3)[nH]c3ccccc23)N1C12CC3CC(CC(C3)C1)C2 13944020 FOZAZYGVTPFOMS-FWLOWVARSA-N 476.595 7.488 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Nc2ccc(NC(C)=O)c(Cl)c2)cc1 14094900 BXHRVZXEJFELBS-UHFFFAOYSA-N 461.949 6.027 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)cc1 14270899 XSYHOILQEMKLKD-UHFFFAOYSA-N 463.562 6.597 0 40 JKAB CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 14271294 OAODGYHNTWELJZ-UHFFFAOYSA-N 466.415 5.929 0 40 JKAB CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 14273491 PHQSEPSWRXYUSE-UHFFFAOYSA-N 472.372 5.564 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 14404884 ORLNTEZABKHCRV-UHFFFAOYSA-N 489.373 5.756 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 14412232 PEDMCYYRVFKEMY-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc([C@H](CNC(=O)c2sc3cc(Cl)ccc3c2Cl)N2CCC(C)CC2)o1 15860489 VUBHCIBBYPRBIL-KRWDZBQOSA-N 451.419 6.313 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 15905898 WQZBBAVVNYGCSQ-ZGZBIAEESA-N 472.588 7.042 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(Br)c4)o2)N3)C1 15947059 SCFNSRUARHMBAT-HXUWFJFHSA-N 472.408 5.966 0 40 JKAB O=C(CSc1nc2c(c(-c3cccs3)n1)CCCC2)n1c2ccccc2c2ccccc21 16525553 XCXJRYZAEUTHBW-UHFFFAOYSA-N 455.608 6.624 0 40 JKAB Cc1cccc(-n2c(-c3ccccc3)nn(CC(=O)Nc3cccc4ccccc34)c2=S)c1 16769339 GRNKDLPGJNTSFY-UHFFFAOYSA-N 450.567 6.171 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C)cc3C)CC2=O)cc1 16902790 BQDBECBLIMCRBX-UKILVPOCSA-N 483.612 5.176 0 40 JKAB O[C@@]1(C(F)(F)F)CC(c2cccc3ccccc23)=NN1c1nc(-c2ccc(F)cc2)cs1 16949298 FLUIDSIHADVRFT-JOCHJYFZSA-N 457.452 5.968 0 40 JKAB CCCCN1C(=O)N2[C@H](c3ccc(Cl)cc3)N(CCCC)C(=O)N2[C@H]1c1ccc(Cl)cc1 17111977 YLSIKPDHTGYSBR-SZPZYZBQSA-N 475.420 6.681 0 40 JKAB Clc1ccc2c(c1)[C@H](N1CCN(CCOc3ccccc3)CC1)Cc1ccccc1S2 19802430 IPNMMSBKYYISMR-XMMPIXPASA-N 451.035 5.785 0 40 JKAB N=c1n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2n1Cc1ccccc1Cl 19855201 MRKQKMHZWRVWQN-UHFFFAOYSA-N 451.957 6.174 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCN(Cc1ccccc1)C2 19942013 HGLNXVZNUNLHHM-UHFFFAOYSA-N 454.979 5.389 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccccc1C(=O)NCc1cccnc1 20044646 VWCLGVFHHYMUDS-UHFFFAOYSA-N 460.386 5.190 0 40 JKAB O=S(=O)(c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1)N1CCCc2ccccc21 20533680 XZNVTSVPAUXQET-UHFFFAOYSA-N 492.453 5.944 0 40 JKAB CCOc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccc(C)cc1 20874681 MVZVXRWYPUMHHM-UHFFFAOYSA-N 484.478 6.650 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1cccc(OC)c1OC 21005600 IQGIENZPNDQTDF-XMMPIXPASA-N 455.514 5.043 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN[C@H]2CCC[C@@H](C)[C@@H]2C)cc1 21548938 KWTDNYWMQJKEKM-BVGHVSMMSA-N 469.629 5.940 0 40 JKAB COc1cccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c1 21595395 IDKKGBOMJFWEQC-UHFFFAOYSA-N 476.023 5.218 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccc(OC)cc1 21937110 GMSANOGNALYHPS-DNQXCXABSA-N 498.608 5.047 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 22278683 DBWKVMFKBQFHNU-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1 22516753 QUCBIOHUXOAYGF-KRWDZBQOSA-N 491.440 5.759 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)c1 22532867 ROMDLEUCHSYJTC-UHFFFAOYSA-N 452.004 6.360 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)Cc2ccc(Cl)cc2)cc1 22535498 IKICMCCDGUXFFA-QFIPXVFZSA-N 499.076 5.642 0 40 JKAB COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1Br 22709875 WYNXYANBWSRUMY-UHFFFAOYSA-N 473.779 6.640 0 40 JKAB O=C1C[C@@H](N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)C(=O)N1c1cccc(Cl)c1 22780698 XYSSWJJXZFNWDV-AOYPEHQESA-N 494.422 5.033 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)N(C[C@@H]1CCCO1)c1nc2ccc(Cl)cc2s1 22889393 BZYDJTRCVOOTHD-QFIPXVFZSA-N 477.029 6.684 0 40 JKAB C[C@H]1C[C@@H]1c1ccc(CN(C)C(=O)CSCc2nc3scc(-c4cccs4)c3c(=O)[nH]2)o1 24761367 OCNHLAZEELMYAZ-ZFWWWQNUSA-N 485.656 5.321 0 40 JKAB CC(C)OCCCn1c(SCC(=O)N2CCC[C@@H]3CCCC[C@@H]32)nc2cc(Cl)ccc2c1=O 24838793 OMWWTAFETWIIIC-AVRDEDQJSA-N 492.085 5.138 0 40 JKAB O=C(CCSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)Nc1ccccc1Cl 24972355 CESSDDPFEVUCBJ-UHFFFAOYSA-N 492.988 5.496 0 40 JKAB CCOP(=O)(OCC)[C@@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1 25326700 ORXDDEKTJLJMOF-RUZDIDTESA-N 481.558 6.655 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)[C@H]2C(c3ccccc3)=C(c3ccccc3)[C@H]12 25540542 MACHLCPQSPAGCK-IEHDKDRNSA-N 464.564 6.519 0 40 JKAB COc1ccccc1C(=O)N(Cc1ccc(-c2cc(Cl)ccc2Cl)o1)[C@H]1CCS(=O)(=O)C1 27664059 OMACBNJCJNUTDD-INIZCTEOSA-N 494.396 5.092 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 30850223 NGCFNFOFIWJSBL-DEOSSOPVSA-N 466.603 5.517 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)oc2c1 32126394 DNWYVAHIABIMRW-UHFFFAOYSA-N 489.340 5.480 0 40 JKAB COc1cc(C(=S)N2CCCC2)c(Br)cc1OCc1ccc(Br)cc1 33722709 SNZNQQBAJATAIF-UHFFFAOYSA-N 485.241 5.571 0 40 JKAB CC(C)c1ccc(/C=C2\SC(=O)N(CNc3ccc(I)cc3)C2=O)cc1 35239991 LECMGPPKPWCDMU-WQRHYEAKSA-N 478.355 5.521 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)n1 46085642 KYUBIWVXXOWRMQ-IBGZPJMESA-N 489.428 5.265 0 40 JKAB C[C@@H](NCc1nc2c(Br)cc(Br)cc2c(=O)[nH]1)c1ccc2ccccc2c1 49625242 GCMMHGQGRUMEQC-GFCCVEGCSA-N 487.195 5.452 0 40 JKAB c1ccc(-c2ccccc2Nc2nc3nonc3nc2Nc2ccccc2-c2ccccc2)cc1 59596621 HAUWOQLSFXWKKA-UHFFFAOYSA-N 456.509 6.834 0 40 JKAB O=C(c1cnc2ccc(Cl)cc2c1Nc1ccccc1Br)N1CCSCC1 64471955 LMYUEBAGJFZQAP-UHFFFAOYSA-N 462.800 5.583 0 40 JKAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3ccc(Br)cc3)c2C)c(C)o1 64967416 LVBKSQLQMYMYIA-UHFFFAOYSA-N 496.365 5.012 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)NCCc1ccc(Cl)cc1 67208005 ZWDGZQRALANJNF-UHFFFAOYSA-N 490.869 5.116 0 40 JKAB COc1ccccc1/C=C1/CCC[C@H]2C1=NN(C(=O)c1cccc(Cl)c1)[C@H]2c1ccccc1OC 89471599 VDVDHSGUWFAYPT-JFFNHNPXSA-N 486.999 6.794 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 100447428 OTJABGLNFNSTKM-SQOUVECCSA-N 491.565 5.076 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C[C@H]5c5ccccc5)[C@H]4C3=O)cc2)cc1 101464131 KYYXOERTNPUFPG-CBEGLIIFSA-N 450.538 5.177 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccc(Cl)cc1 102695859 KWRCYCMVQGXSCO-JXCDKFGYSA-N 499.072 8.479 0 40 JKAB OC1=C2Nc3ccccc3N=C2O[C@@H]1c1ccc([C@H]2OC3=Nc4ccccc4NC3=C2O)cc1 104111065 HQYDLLYGULPWHL-DNQXCXABSA-N 450.454 5.680 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCc2ncc(-c3ccccc3)o2)cc1 104367832 DCNGVHFHEKQYQD-XKZIYDEJSA-N 495.560 6.056 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1CCOc1ccccc1 106764624 BNTWNSAVHVIKAB-KQWNVCNZSA-N 465.958 6.034 0 40 JKAB COc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 106937239 PSAXLHIJDMAXTD-OFNKIYASSA-N 469.766 6.353 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCS5 118936332 AEUFAZYUGSISNO-IJRJLLRHSA-N 472.823 9.124 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C[C@@H](c4ccccc4)[C@H]3C2)c1 169619079 RBGSEQTVCUGZGY-XDZZJOFBSA-N 470.956 5.522 0 40 JKAB CCc1ccc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 197471019 UGTSOSAVHQEECU-UHFFFAOYSA-N 477.413 5.068 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F 197592072 MYFNMKRAMRMMSX-UHFFFAOYSA-N 471.312 5.106 0 40 JKAB Cc1cc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)ccc1Br 216264227 LQQKNFQRDCCNTH-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 222740927 XQBAZRINAKVZEC-QHCPKHFHSA-N 479.448 5.828 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 222835219 UVLYPDUWBYHLTE-DEOSSOPVSA-N 499.438 5.375 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)CCCC2 223046114 GEPJDQKRQFNKAR-SANMLTNESA-N 497.060 5.682 0 40 JKAB O=C(NCc1ccco1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223210702 SKTKNKKYSAJSKM-MUUNZHRXSA-N 484.571 5.308 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 223325821 SWGBGUWWONFKQW-FQEVSTJZSA-N 465.421 5.223 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223345105 YDDDPJCHPJAOON-QFIPXVFZSA-N 479.448 5.875 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223413961 YBCWSCQVPRXGNY-IZZNHLLZSA-N 472.614 5.323 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 223484065 QEQHJBCKVMOIDW-QFQXNSOFSA-N 479.020 5.274 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 223583743 VWVRXMRPCMOZHG-NRFANRHFSA-N 479.448 5.711 0 40 JKAB CN(c1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1)S(=O)(=O)c1ccccc1 223745840 SPWCIPZVKIANHV-UHFFFAOYSA-N 456.523 5.663 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 223906434 LFQGHQWZKWDQIN-JWQCQUIFSA-N 457.578 5.255 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223912008 ODGZSJALSZDASS-JWQCQUIFSA-N 484.581 5.283 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 223947276 WPSWXLAZSIZZDF-HSZRJFAPSA-N 477.070 5.306 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 224007509 GUXCHTMZEAGDLP-HHHXNRCGSA-N 458.602 5.012 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 224084292 RTUCDWXHEZWDQN-HNNXBMFYSA-N 485.452 5.698 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224184132 OQRJUIAKRHGZDI-AREMUKBSSA-N 472.629 5.237 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccc(-c4ccccc4)cc3)c2)cc1 224219719 CYABXJMCSIVMDY-UHFFFAOYSA-N 481.548 6.370 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1 224229074 WBDLBDGZACUWOS-HHHXNRCGSA-N 493.047 5.502 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(OC)c2)cc1 224344677 KYJLUWDUIQMPLE-CLJLJLNGSA-N 454.599 5.620 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224386162 DOXGLKMXWVAOLS-AWEZNQCLSA-N 473.803 5.518 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 224453911 INYPXBBFOHJXEU-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 224531017 ZLTGIPZZRAALAN-RUZDIDTESA-N 468.663 5.352 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1COc1ccc(-c2ccccc2)cc1 224555471 QLOPALVPVQZBPZ-UHFFFAOYSA-N 491.509 7.602 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1 224705237 COCLICZIFGUDPJ-SFHVURJKSA-N 489.479 5.407 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(C)o3)cc2)cc1 224726192 AYGHQVJEBIKSMD-DQEYMECFSA-N 457.555 5.961 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)Cc1c(F)cccc1Cl 224762626 GPHDRNYOCVORPJ-OAHLLOKOSA-N 495.820 5.260 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c(C)c1 224788588 ZZIPIMFGKXMGFV-NDEPHWFRSA-N 484.640 5.381 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc3ccccc23)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224812585 MPDMQYHTAHVKIV-LJAQVGFWSA-N 494.635 5.692 0 40 JKAB CC(C)CSc1nnc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)s1 224819834 KRVZGMKGTMGQEE-UHFFFAOYSA-N 450.054 6.484 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1cccnc1 224861613 PKGJXMZMAGPUFZ-LOSJGSFVSA-N 490.032 5.479 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Cl)c1 224863850 OKEYMPXEYHJSOV-PKTZIBPZSA-N 481.408 6.062 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)cc1Cl 224951742 UJLMYWHLBWVRKZ-DQEYMECFSA-N 490.032 5.723 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 225036089 LOBCJTITVPLXMA-RUZDIDTESA-N 452.664 5.485 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225061981 RPCJHBZAXWZQSZ-AREMUKBSSA-N 497.466 6.009 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 225100384 WLPQNBXSXCPHRP-RUZDIDTESA-N 487.109 6.138 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 225185071 CEBVESQNZFHRES-JOCHJYFZSA-N 489.454 5.087 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225207964 LMKVIGXFMXIWDL-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225249014 IJQOYTXMCKPXRM-PMERELPUSA-N 482.668 5.935 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2csc(-c3ccncc3)n2)cc1 225335771 JYJQMGPDVPFKCW-UHFFFAOYSA-N 457.964 5.335 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225578097 VSZMXRXZLFVFIW-GIGWZHCTSA-N 470.657 6.239 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 225615690 QGBNGZSBGYQVBA-GBXCKJPGSA-N 475.098 5.912 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(C(C)C)c1C 225664653 KUFLMMRNXQFHTP-UIOOFZCWSA-N 491.661 5.091 0 40 JKAB Cc1ccccc1[C@@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225794055 FKQPOSZCNDNZOX-MRXNPFEDSA-N 473.019 5.113 0 40 JKAB C[C@@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225968604 SCTRBWIUEBBSME-LJQANCHMSA-N 479.625 5.564 0 40 JKAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(Oc2ccccc2)cc(Oc2ccccc2)n1 226013229 YKBPLIIGSURIPK-UHFFFAOYSA-N 472.526 5.277 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(F)cc2)Cc2ccc(Cl)cc2Cl)cc1 226028399 OOANGJWUERDXRH-UHFFFAOYSA-N 495.403 5.295 0 40 JKAB C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)/C(=C\c3cccc(Br)c3)C[C@H]12 253499651 HBGRYFKULLZJCF-NOVAZUQPSA-N 457.452 6.127 0 40 JKAB biogenic Cc1ccc(C(=O)N2CCOC[C@H](Cc3cccc4occc34)C2)cc1NCc1ccccn1 257216585 CVEJUBXJINYJQW-OAQYLSRUSA-N 455.558 5.080 0 40 JKAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC[C@H]1c1cccc(Cc2ccccc2F)n1 257249280 JHNTYAQIOMDOMZ-VWLOTQADSA-N 453.521 5.322 0 40 JKAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCc3cccc(F)c3)CC(=O)O)ccc2O1 257339076 ZACJHZRQIXJKIH-HHHXNRCGSA-N 499.941 5.324 0 40 JKAB CCOc1ccccc1N(Cc1ccc(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1)S(C)(=O)=O 260926784 JOVYAXLKEFYMHH-JOCHJYFZSA-N 494.657 5.468 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccccc1 260926852 JTHDWQJOMMGXOE-HHHXNRCGSA-N 490.669 5.591 0 40 JKAB CC[C@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cc(C)ccc1C)S(C)(=O)=O 260930940 LIUANWQUPNVBQG-NFBKMPQASA-N 474.667 5.166 0 40 JKAB CC[C@H](/C=C\[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 263609948 VQLULFBGTFJDEB-HYZYNHBVSA-N 454.739 8.372 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)sc2c1CCCC2 408546375 RUYJHWOVPHUHTL-UHFFFAOYSA-N 451.613 6.267 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2Cl)c1 408549376 YNXKINMCRVAHLZ-UHFFFAOYSA-N 455.045 5.019 0 40 JKAB COc1cc(C(=O)Nc2ccc(Br)cc2C)cc(Cl)c1OCc1ccccc1 408554927 GJGSHZYUKLPLAW-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCc3ccc(S(=O)(=O)NCC(C)C)cc3)ccc21 408591674 JAKCTEMDCRROFM-UHFFFAOYSA-N 477.630 5.320 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 408600141 VOPNBDMLVBSYDR-UHFFFAOYSA-N 491.414 6.007 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2ccc(C(C)C)cc2)cc1 408627655 OHDIJYRPDNMILY-UHFFFAOYSA-N 456.652 5.543 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4cccs4)CC3=O)cc2)cc1 408637029 FNAPSVGZEHEHCK-SFHVURJKSA-N 477.582 5.617 0 40 JKAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(Cl)cc1 408651573 NMGXRCKSHTYTCQ-IRXDYDNUSA-N 493.774 5.062 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1)c1ccccc1 408668756 FAWRNZIDLPLOQZ-UHFFFAOYSA-N 480.134 6.353 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 408695764 YTNIFSJQCOOLRI-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408695800 ZORLDDDIYUBRKB-QFIPXVFZSA-N 492.519 5.611 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Cl)c3)nc2-c2ccc(Br)cc2)c1C 408698148 LMKYXIVGLVXSSX-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 408699864 ZUMCIMQNQCFWOO-UHFFFAOYSA-N 473.747 6.155 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 408703069 MLSQFXCOPSNEOY-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB Cc1cc(OCC(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c(C)cc1Br 408714664 UMWIKYLXYHWWSQ-UHFFFAOYSA-N 486.410 5.451 0 40 JKAB O=C(Oc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1)c1ccc(F)cc1 408726705 UTXZCMLEQWUYKI-NDENLUEZSA-N 453.878 5.939 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)c1 408750520 OICYHBHOCAOIPG-KDURUIRLSA-N 479.627 5.324 0 40 JKAB O=C(CSCc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408927576 XMZGBJXBGAWWAX-UHFFFAOYSA-N 464.971 5.152 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(C)cc4)c(OC)c3)C(=O)O2)cc1 409003530 HYFMMNRXYDMKJB-UQQQWYQISA-N 471.553 6.106 0 40 JKAB O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1 409096495 KHNKVUYRCABLCJ-MFKUBSTISA-N 496.494 5.349 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(C)C)S(=O)(=O)c1ccc(C)cc1 409112236 BJVWJQXOFXNPBT-UHFFFAOYSA-N 487.021 5.614 0 40 JKAB C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21 409143065 YVMXFQICLCPGNY-SUVVMJBMSA-N 494.016 5.937 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2)N1CCN(c2ccccc2)CC1 409183700 UFBRYEXHMSNXKO-TVHGEUBISA-N 463.625 5.946 0 40 JKAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1 409183914 WISOCUYJZAYAIO-UHFFFAOYSA-N 473.525 5.201 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O 409243607 ZBOKQHSNFFRYEN-DEDYPNTBSA-N 488.993 5.511 0 40 JKAB Cc1cccc(OCc2nc(CC(C)C)c(-c3ccc(Br)cc3)cc2C(=O)O)c1 585265710 YQWVMGVKMTWUEY-UHFFFAOYSA-N 454.364 6.295 0 40 JKAB CC1=NN(c2ccccc2)C(=O)[C@H]1[C@H](c1cc(Cl)ccc1O)[C@H]1C(=O)N(c2ccccc2)N=C1C 1505840524 KZFJTDZELZDZFF-LNWKWYTESA-N 486.959 5.207 0 40 JKAB Cc1cccc(CN2CCC(N3C(=O)NCCOc4ccccc4[C@@H]3c3ccccc3)CC2)c1 2037978172 FOCACBRHZWQBGO-NDEPHWFRSA-N 455.602 5.153 0 40 JKAB CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@@H]5CO[C@@H](C(C)(C)O)[C@H](O)C5)CC[C@]4(C)C3=CC[C@H]12 2332243404 RNETYSXHFSDFMM-LZPIWVNVSA-N 472.710 5.698 0 40 JKAB O=C(Nc1ccccc1)c1ccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1 624720 UPABNLVXIYZISH-UHFFFAOYSA-N 481.002 5.988 0 40 JKAB O=C(c1ccccc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(Cl)cc1 645668 UYOZLHKVQZFRIY-UHFFFAOYSA-N 465.958 6.001 0 40 JKAB O=C(Nc1cccc(O)c1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 866789 BRARPZNEZDBQCR-SJORKVTESA-N 481.272 5.264 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc(C(=O)N2CCCCC2)c1C 871367 FRYFKIRMGWIETJ-UHFFFAOYSA-N 455.363 5.028 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2cccc(Cl)c2)c1 882770 ODUZIBDMIVITSY-UHFFFAOYSA-N 478.961 5.227 0 40 JKAB COc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)c2ccc(C)cc2)cc1 925253 DGKMWYXLLHIGBD-UHFFFAOYSA-N 462.550 5.311 0 40 JKAB COC(=O)c1ccc(CSc2ccccc2NC(=S)Nc2cccc(C(F)(F)F)c2)o1 1048545 NIKAGQFKGNGHBO-UHFFFAOYSA-N 466.506 6.186 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCc1ccc(OC)cc1 1320961 LJACECDJFYNMFA-UHFFFAOYSA-N 458.510 5.690 0 40 JKAB biogenic O=c1c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cccn1Cc1ccc(Cl)c(Cl)c1 1396504 JDTDVXSLEDHQCE-UHFFFAOYSA-N 477.291 5.023 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(OC(=S)Nc2ccccc2)cc1 1434843 XYNSCBYYBKBFRC-UHFFFAOYSA-N 474.323 5.319 0 40 JKAB COc1ccc(-c2oc3ncn4nc(-c5cccc6ccccc56)nc4c3c2-c2ccc(OC)cc2)cc1 1745722 CSHMTDPUMUTLQN-UHFFFAOYSA-N 498.542 7.042 0 40 JKAB COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1COc1cc(C)c(Cl)cc1C(C)C 1825160 OCPXRXSUTGWHTL-NDEPHWFRSA-N 475.032 7.076 0 40 JKAB biogenic Cc1ccc(C)c(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)c1 1953972 VGGMHEKRGSPIQR-UHFFFAOYSA-N 473.960 5.295 0 40 JKAB Cc1ccc(-n2c(SCCOc3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1C 2143301 KUGMTGQXNIEJKX-UHFFFAOYSA-N 462.640 6.114 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)CO[C@H](C(C)C)C4)cc1 2315497 OQGXVMFSYYAVJV-IBGZPJMESA-N 482.675 5.639 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2CC)cc1 2341058 NPNRJFIXPDICIT-UHFFFAOYSA-N 488.613 5.538 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 2407117 VZRVEJKSKAMTOF-HSZRJFAPSA-N 490.581 5.722 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2ccccc2)cc1 2453711 MKKGYVIJJOBHHB-UHFFFAOYSA-N 499.423 6.371 0 40 JKAB Cc1ccc(OCc2n[nH]c(SCC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1 2625376 YUDLWIFZLSQGGV-UHFFFAOYSA-N 460.584 5.614 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1ccc(Cl)cc1Cl 2625710 LXWOIHLXLWBELU-UHFFFAOYSA-N 458.168 5.272 0 40 JKAB CCc1ccc(C(=O)CSc2nnc(COc3ccc(OC)cc3)n2-c2ccccc2F)cc1 2646838 NBTXAFNPXJDAMO-UHFFFAOYSA-N 477.561 5.531 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4OC)n2)Cc2ccccc2O3)cc1 2693269 LXKLNMUMQHINGP-UHFFFAOYSA-N 485.565 5.588 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3c(Cl)cccc3Cl)c2C(=O)OC)C1 2729690 PNOQLXCKXYEFBI-GETOMWPZSA-N 480.457 7.035 0 40 JKAB CCOc1ccc([C@@H]2C[C@H](c3cc(Br)ccc3F)n3ncnc3N2)cc1Cl 2918242 SQOISYUZZVNIAO-DLBZAZTESA-N 451.727 5.378 0 40 JKAB O=C1c2ccccc2C(=O)N1c1ccccc1C(=O)N(c1ccccc1)c1ccc2ccccc2c1 3143275 GUVFPLQKRRVIFP-UHFFFAOYSA-N 468.512 6.619 0 40 JKAB CCCCC(O)(CCCC)C1=NN(c2ccccc2)C(=O)C(c2ccccc2)(c2ccccc2)O1 3211011 PNHQTPNXILRJFG-UHFFFAOYSA-N 470.613 6.419 0 40 JKAB O=c1c2c(-c3ccc(Cl)cc3)csc2nc(SCc2ccc(F)cc2)n1-c1ccccc1 3266129 OAUKVODCUQBDKP-UHFFFAOYSA-N 479.001 7.199 0 40 JKAB CCOc1ccc(-n2c(SCCOc3ccc(OC)cc3)nnc2-c2c[nH]c3ccccc23)cc1 3301362 CIORXPITZYXEMP-UHFFFAOYSA-N 486.597 5.994 0 40 JKAB O=C(N[C@H]1CCCc2ccccc21)c1ccccc1Sc1ncnc2scc(-c3ccccc3)c12 3330438 BHCWFGHCZQDWEN-DEOSSOPVSA-N 493.657 7.317 0 40 JKAB CCCCCCn1nc(C(=O)Nc2nc(-c3ccc(Cl)s3)cs2)c2ccccc2c1=O 3333153 AGTHQRAQDHTXCE-UHFFFAOYSA-N 473.023 6.068 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(COc5ccccc5)cc4)cc3)sc2c1 3356932 PYIVOWJDIIOQDA-UHFFFAOYSA-N 450.563 7.103 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)Nc1ccc(Cl)cc1 3498488 UREKMSDZCIZSCA-CQSZACIVSA-N 470.381 5.812 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 3656057 OGKIXZRDBHAFQR-DEOSSOPVSA-N 475.928 5.605 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 4123012 YCWFEGQMWUVDBS-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB CCOc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Br)c1OCC(=O)NC(C)(C)C 4124878 QTBBQGIDOXRZAD-UHFFFAOYSA-N 493.486 5.200 0 40 JKAB O=C(NCc1cccnc1)/C(=C\c1cccc(Oc2ccccc2)c1)S(=O)(=O)c1ccccc1 6161580 CDSCPDODWIMWPB-NLRVBDNBSA-N 470.550 5.005 0 40 JKAB O=C(c1ccccc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 8431630 UXDKFGRCBNBPQR-BOSJPIGCSA-N 461.392 7.430 0 40 JKAB CCc1cccc(C)c1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(OC)cc3)c2c1N 8445799 RCOLAWMJBIZEJS-UHFFFAOYSA-N 493.632 7.344 0 40 JKAB COc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21 8606483 QSTVKKQPXAJSMA-FQEVSTJZSA-N 490.003 6.078 0 40 JKAB Cc1nc(-c2ccccc2Br)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CCCCC2)n1 8623149 KJNHAXXUZACGDB-VWPQPMDRSA-N 497.481 5.089 0 40 JKAB biogenic,in-vitro COc1ccc(NC(=O)O[C@@H]2C=C[C@H](c3c(C)nn(-c4ccc(C)c(Cl)c4)c3C)C2)cc1 8624190 BKIFOSBSTBQDJV-PGRDOPGGSA-N 451.954 6.120 0 40 JKAB biogenic,in-vitro Cn1nc(-c2ccco2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1 8635840 RTXZCWDMJCKHRW-IPELMVKDSA-N 474.483 5.125 0 40 JKAB biogenic,in-vitro COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1Cl 8831355 FAKSJGUVZAERRT-UHFFFAOYSA-N 457.688 5.801 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cccc(C)c2OC)ccc1NC(=O)c1cc2ccccc2o1 8833063 OWUKWYHWTXATHT-UHFFFAOYSA-N 489.553 5.138 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cccc(-c2nc3ccccc3[nH]2)c1 8833383 HUFILWSWFCZCCS-PKNBQFBNSA-N 474.347 7.449 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 8845512 FYYBJWPMKRCTNL-LJAQVGFWSA-N 495.623 6.319 0 40 JKAB CCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 8869959 MBZPYIHXTPDIDB-AREMUKBSSA-N 483.520 5.446 0 40 JKAB COc1cccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2cccc(F)c2)c1OCc1cccc(F)c1 8990343 KGYPDPRDSZUCNM-JOCHJYFZSA-N 475.495 6.170 0 40 JKAB Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c(Cl)c1 9008621 UBIJPCPNFVCINS-RBBKRZOGSA-N 474.185 6.998 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccccc1Cl 9046144 LLRDSJXAMRRIRO-RUZDIDTESA-N 474.391 7.215 0 40 JKAB CCOC(=O)C1(C(C)=O)C[C@@H](C(=O)c2ccccc2)C(c2ccccc2)[C@H](C(=O)c2ccccc2)C1 9090707 OIVHDHPDELZIRH-YUYHFLOMSA-N 482.576 5.701 0 40 JKAB COc1ccc(-c2nnc(SCc3cn4ccsc4n3)n2-c2ccc(F)c(Cl)c2)cc1 9167175 VKFLWPWMZROAAJ-UHFFFAOYSA-N 471.970 5.737 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N3CC[C@@H]4CCCC[C@H]4C3)n2C2CCCCC2)c1 9209242 RLUVECLJYLXESO-SFTDATJTSA-N 497.709 5.535 0 40 JKAB O=C1S/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1ccc(Cl)c(Cl)c1 9233355 XXHBLDHPOOGKKX-UBKPWBPPSA-N 482.186 6.474 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9237066 KAOMBEITWDFZNA-FCHUYYIVSA-N 492.004 5.395 0 40 JKAB COc1cc(-c2c(NC(=O)c3ccccc3F)sc3ccccc3c2=O)cc(OC)c1OC 9328026 IZSGBRBKZVFIBK-UHFFFAOYSA-N 465.502 5.346 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(Oc2ccccc2)cc1 9354661 MIHUZIXUOUJBAU-UHFFFAOYSA-N 451.345 6.617 0 40 JKAB CC(C)n1c(Cn2cccn2)nc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc21 9356285 LOEMFXMFBPSUEG-UHFFFAOYSA-N 458.349 5.186 0 40 JKAB COC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCCC(C)C)c(C)c1 9379818 KENIFDOYWWTFBL-SANMLTNESA-N 488.588 5.074 0 40 JKAB COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccc(F)cc3F)c3ccccc3S2)cc1OC 9414508 SCRNYNYOTYFHKR-QHCPKHFHSA-N 484.524 5.191 0 40 JKAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc(C)cc(C)c3s2)cc1 9427644 UFQXSKLPINSYOH-UHFFFAOYSA-N 479.627 5.376 0 40 JKAB CCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Sc4ccccc4)cc3)=NN12 9461481 NTWLIQCRBOJYSY-AREMUKBSSA-N 455.627 6.193 0 40 JKAB COc1ccc(-c2cn(-c3ccc(F)cc3)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1OC 9512867 YWFBNKGZGDXAKX-UHFFFAOYSA-N 481.524 5.566 0 40 JKAB CCOc1ccc(OCc2nnc(SCC(=O)NC(CC)CC)n2-c2ccc(Cl)cc2)cc1 9540153 QIXVBTJDSDADIL-UHFFFAOYSA-N 489.041 5.295 0 40 JKAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(-c2ccc(F)cc2)on1 9597805 XVQGFWISDVEIBP-UHFFFAOYSA-N 459.308 5.901 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccccc2)cc1Cl 9664010 LGRWGSFOWYUGKJ-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB Nn1c(SCC(=O)Nc2ccccc2Oc2ccccc2)nnc1-c1ccc(Cl)cc1Cl 9884304 QYRPMXRITSPKMV-UHFFFAOYSA-N 486.384 5.489 0 40 JKAB O=C(Cc1ccccc1)NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 9906508 YGLUALGYFWABGW-UHFFFAOYSA-N 466.360 5.313 0 40 JKAB CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(C(=O)CC)cc3)nc21 10035043 IPTKYSBXFFGOEL-NRFANRHFSA-N 461.591 5.492 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1cccc(NS(=O)(=O)c2ccccc2)c1 10367965 KTCFULHNIOJRAN-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB CCOc1cccc2c1O[C@H](c1cc(OC)c(OC)c(OC)c1)N1N=C(c3ccc(C)o3)C[C@@H]21 12080334 URSARZODZYMFIL-AFMDSPMNSA-N 464.518 5.255 0 40 JKAB CCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC 12194127 OAJZBHSYVZUAPS-PDDLMNHVSA-N 486.612 6.905 0 40 JKAB Cc1ccc(C)c(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccco4)c3c2N)c1 12250440 WSEYHSBJYUHQQB-UHFFFAOYSA-N 473.985 7.328 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@@H](C)c3nnc(-c4ccc(F)cc4)o3)n2C)cc1 12533899 SKMSSDMIZCUHGV-HNNXBMFYSA-N 452.559 5.371 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)NC12CC3CC(CC(C3)C1)C2 12555297 FHCYFDCGUOCFRJ-UHFFFAOYSA-N 480.584 5.390 0 40 JKAB COCCN(CCOC)C(=O)/C(=C/c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1 12562476 DKYOEEFFWDFPGI-LKUDQCMESA-N 481.539 5.617 0 40 JKAB O=C(c1ccccc1)[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1 12582968 OXVYGEIGIWIHMI-XHMXBYAQSA-N 453.376 5.888 0 40 JKAB Cc1ccc(Oc2ccccc2NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 12600013 YHVGNAAVRVLSOH-UHFFFAOYSA-N 478.614 5.533 0 40 JKAB O=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1-c1ccccc1 12753439 YSMVIBOBBOTMBB-UHFFFAOYSA-N 460.530 5.327 0 40 JKAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccc(Cl)cc2)C1 12934619 KKMYUFPGPVEDGO-HUUCEWRRSA-N 476.429 5.289 0 40 JKAB O=S(=O)(Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccccc1Cl 12959277 OGPLTTRCYWFHJK-UHFFFAOYSA-N 462.276 5.766 0 40 JKAB CCc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)cc1 13039117 VYCRBKMXSFTEDT-IBGZPJMESA-N 461.583 5.716 0 40 JKAB Cc1ccc(Nc2nc(CSc3nnc(-c4ccc(F)cc4)c4ccccc34)cs2)cc1 13097570 DFPSGQUIRUWSHA-UHFFFAOYSA-N 458.587 7.237 0 40 JKAB COc1cc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc(Cl)c1OCCC(C)C 13108086 KPVOVYQFOVZOSQ-UHFFFAOYSA-N 460.379 5.083 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(C)C2CCCCC2)nc2sc3c(c2c1=O)CCCC3 13137190 DFZLGDNXGDANET-UHFFFAOYSA-N 481.687 5.518 0 40 JKAB C[C@H](NC(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)c1ccccc1 13145403 NLSLTSLHGPAXIT-KRWDZBQOSA-N 489.369 5.699 0 40 JKAB CCCc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2OC)cc1 13496506 QJPWIAPAFOJQDO-UHFFFAOYSA-N 483.612 6.058 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2OC)C(=O)Cc2cccs2)cc1 13498015 WBOYTSFWEKRURL-HHHXNRCGSA-N 492.641 5.137 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2Cl)cc1 13498027 RIQXODFHCXADJC-RUZDIDTESA-N 483.033 5.786 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500227 FKAOUJCHCNUKTL-XMMPIXPASA-N 476.600 5.117 0 40 JKAB Cc1ccsc1-c1nnc(SCC(=O)c2ccc3c(c2)OCCO3)nc1-c1sccc1C 13566485 CFSGYASBAFMHHP-UHFFFAOYSA-N 481.624 5.692 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 13677133 PZWYHDCCXIWIQH-UHFFFAOYSA-N 460.886 5.473 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)Cc2c(Cl)cccc2Cl)cc1 13678657 VXLUIRHQEGIQMI-UHFFFAOYSA-N 499.441 5.353 0 40 JKAB COc1ccc(-c2nc(C)c(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)s2)cc1OC 13692758 IMVKOTCWMBWHBE-UHFFFAOYSA-N 455.967 5.243 0 40 JKAB Cc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc1 13769916 ROZGAIUCOJPQBJ-YKSBVNFPSA-N 463.331 5.729 0 40 JKAB CC[C@H](C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 13936377 HTHIRZBWHDUTRS-KRWDZBQOSA-N 469.632 5.818 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2ccccc2Br)o1 14095877 GYHARDVVRGRSQU-GFCCVEGCSA-N 489.420 5.421 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(COc4cc(C)ccc4C)n3C)n2)cc1 14116968 YVNMSUKTHVSZLK-UHFFFAOYSA-N 479.631 5.174 0 40 JKAB O=C(CSCc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 14153653 TXIBLEPOFCGFJT-UHFFFAOYSA-N 491.432 5.122 0 40 JKAB CC1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2Cl)CC1 14273675 ZDCNGYROMZVRCE-UHFFFAOYSA-N 454.739 5.433 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(C(C)C)ccc3o2)c1 14274507 NUIAFMCFULKRKB-UHFFFAOYSA-N 475.570 5.768 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1 14400276 DWUOHHAIDSZKQH-OAHLLOKOSA-N 479.385 5.509 0 40 JKAB Cc1sc(NC(=O)Cc2csc(-c3cccs3)n2)nc1-c1ccc(Br)cc1 14635110 KYTANBOJFIOFJZ-UHFFFAOYSA-N 476.446 6.247 0 40 JKAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)/C(=C/c3ccccc3)CCC2)cc1 15162276 WORNVIABNYABSF-FQQVEDODSA-N 490.628 5.491 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1cccc2cccc(NC(=O)Nc3cccc(Cl)c3)c12 16431685 PUTSHTLEIZCPQU-UHFFFAOYSA-N 465.340 7.435 0 40 JKAB CCOc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1 16688430 HJEMDDLKLAKEGA-SFHVURJKSA-N 454.792 5.349 0 40 JKAB CCOc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccccc1Cl 16688656 NMLYBURODNMTHB-KRWDZBQOSA-N 454.792 5.349 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)Nc1c(Cl)cccc1Cl 16789209 UUYOPBYHVKWEDV-UHFFFAOYSA-N 493.803 6.277 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2ccccc2F)nn1 16992115 QHCYXAJAEWLNLD-UHFFFAOYSA-N 454.527 5.585 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc1 17113562 DJCTZNOOWDUQKM-UHFFFAOYSA-N 463.628 6.052 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)n2)c(C)c1 17751636 UYVFLIYWRTUHAP-HDICACEKSA-N 483.659 5.346 0 40 JKAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)N1Cc1ccccc1 17836892 GHNHHSUJFYEXIG-BDTNDASRSA-N 486.877 5.406 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(N(CC)S(=O)(=O)c3ccc(SC)cc3)cc2)cc1 20044592 PHXJUIISLYADHP-LJQANCHMSA-N 498.670 5.513 0 40 JKAB Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3cccs3)c(=O)[nH]c12 20083033 QPMJJJVBHNSSAK-VWLOTQADSA-N 498.656 5.431 0 40 JKAB COc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 20484969 NVQSNUTWOAKNDR-SANMLTNESA-N 480.630 5.103 0 40 JKAB COc1ccc([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 20485499 RTYLJYZKDCZOIU-MRDQGFSESA-N 481.017 5.614 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)c3ccc(Br)s3)c2)cc1 20488678 JYSLMZINJWRINH-UHFFFAOYSA-N 493.448 5.861 0 40 JKAB CCOc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22073869 FSHKPAPUTZPYJH-UHFFFAOYSA-N 494.890 7.683 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2cc(Cl)cc(Cl)c2)cc1 22277047 BUBORAKMWQCRPW-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB COc1ccc(-c2cc(=O)[nH]c(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)n2)cc1 22537772 RHYJGYPAAWLSEA-UHFFFAOYSA-N 455.905 5.453 0 40 JKAB COc1ccccc1-c1nn(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2OC)c1Cl 22567436 NBBDXZUALGUEIL-UHFFFAOYSA-N 459.760 7.184 0 40 JKAB CC(C)c1ccc2oc(-c3cc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)ccc3Cl)nc2c1 22717828 TVEVGEGURCTXOB-UHFFFAOYSA-N 480.820 7.219 0 40 JKAB Cc1ccc(C)c2sc(N(C[C@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)nc12 22889450 ICRVOMQOJRJOMQ-XMMPIXPASA-N 470.638 6.647 0 40 JKAB COCCn1c(SCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)nnc1-c1ccccc1 24299931 NSHFQRHUWVJAEU-RUZDIDTESA-N 477.561 5.631 0 40 JKAB COc1cccc(-c2nc(CSc3nc4cc(Cl)ccc4c(=O)n3C(C)C)cs2)c1OC 24634310 ZVGCLTKVTSGOIT-UHFFFAOYSA-N 488.034 6.064 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(Cl)cc2)N2NC=NC2=N3)cc1 25575449 XUYWHPLJOIXBAC-BJKOFHAPSA-N 477.351 5.806 0 40 JKAB CCCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n3n2)cc1 26841976 ZARUYOXSZUGUAY-FYJGNVAPSA-N 498.391 5.721 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccc(Cl)cc2)cc1C 27020044 RDYVYWXUWZKZEE-FPSGLDNTSA-N 473.960 5.353 0 40 JKAB CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)o2)cc1 27934366 NAFXXWRBZHJKQZ-UHFFFAOYSA-N 484.599 5.422 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1)c1ccccc1 30866940 XITCAVSCVDIVQX-VWLOTQADSA-N 497.636 5.156 0 40 JKAB O=C(Nc1cccc(NC(=O)C2CC2)c1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 31136494 QSKDMKUMWUUASP-UHFFFAOYSA-N 488.551 5.142 0 40 JKAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 32126474 RSAQQHJAWBSTRF-UHFFFAOYSA-N 484.368 6.289 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2-c2ccccc2)c1 32685513 MRVNCRQCFFTQRT-UHFFFAOYSA-N 497.393 5.875 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)COc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)c2C)cc1 32810273 KBAFJMAMAKPRSY-UHFFFAOYSA-N 496.489 6.021 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)ccc1O 33039519 KEALFTQMDJWGMC-UDWIEESQSA-N 453.416 5.537 0 40 JKAB Cc1ccc(-c2nc(CSc3nc(O)c4c(n3)CCN(Cc3ccc(F)cc3)C4)c(C)o2)cc1 33287177 JXMVOTZFCALWQC-UHFFFAOYSA-N 476.577 5.444 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c1C 33591074 CHCQJCFXXLSEHY-UHFFFAOYSA-N 462.527 5.125 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/SC(=S)N([C@@H](CC(C)C)C(=O)O)C3=O)cc2)cc1 35039470 LHBVFOZEBPJWLV-DZSVRRGNSA-N 455.601 5.275 0 40 JKAB CC(=O)Nc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)cc1 35042902 HHZDNROEZMJZRL-JAIQZWGSSA-N 472.353 6.294 0 40 JKAB COc1cc(-c2nc3c(-c4ccc(Cl)cc4)cnn3c3c2CCCCCC3)cc(OC)c1OC 35324309 LNMKKFVGFYXWNF-UHFFFAOYSA-N 477.992 6.402 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1O[C@@H](C)CC 35384070 AOLHCBFMZATSQS-HKMXWPIPSA-N 480.413 6.806 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]5[C@](C=C4C(C)C)(CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]54C)[C@@H]3C2=O)cc1 38555702 YAHGOSRWKWIBRM-MKDDCPFHSA-N 489.656 6.010 0 40 JKAB CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 38754660 MJQZFDQQQRSRPR-QHCPKHFHSA-N 497.488 5.439 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 39560071 MDZKJHQSJHYOHJ-RVVAXNKDSA-N 472.710 6.204 0 40 JKAB biogenic,in-vitro CN(Cc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C1CCCCC1 40030707 QJDDZSAMVCIPBS-UHFFFAOYSA-N 495.620 5.643 0 40 JKAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N(C)CCCc1cc(-c2ccc(F)cc2)n(C)n1 40155675 RDXCBLKKYPEHOU-OAQYLSRUSA-N 470.592 5.785 0 40 JKAB FC(F)(F)c1cccc(-n2c(-c3ccc(Cl)c(Cl)c3)cnc2SCc2ccccc2)c1 44087862 BLCNXKXOTXQDCZ-UHFFFAOYSA-N 479.354 8.157 0 40 JKAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCC[C@H](CN(C)C(=O)OC(C)(C)C)C3)c12 48324695 IMNUIMDAELJWHB-QGZVFWFLSA-N 482.556 5.056 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C2=NC(=O)S/C2=C\c2ccccc2)cc1 54201691 MXCJWXGTNLIFNG-NHWUTJRPSA-N 489.600 7.306 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2ccsc2c1=O 57487631 DVLBSNCADXDKQQ-UHFFFAOYSA-N 465.600 5.310 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 57640582 UTCMMAUCKLENEA-SANMLTNESA-N 470.621 5.346 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1cccc(Br)c1 59418729 ZZUKYHUZOJKSIT-CAZKKTPXSA-N 464.746 5.196 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1 62587343 QMZMYSOHXQPGIM-UHFFFAOYSA-N 497.798 5.276 0 40 JKAB CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc21 95115702 KRNQDZZSOWYPBM-RBTNQOKQSA-N 455.602 6.142 0 40 JKAB CCOC(=O)c1c(/N=c2\oc3ccc(OC)cc3cc2-c2nc3ccccc3[nH]2)sc2c1CCCC2 100210149 GNNCEMAKKHRITR-ZXPTYKNPSA-N 499.592 6.334 0 40 JKAB COc1cc(OC)c(NC(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1Cl 101095332 RDLDUWAIXOKZOP-UHFFFAOYSA-N 471.941 5.852 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)nnc1-c1ccncc1 102182830 XXFPOKIMUNXSGD-BCHFMIIMSA-N 496.080 5.810 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc4ccccc4c3)[C@@H]2c2cccs2)cc1 102343847 IZGPGXQZNNSGJO-BNAYCWRJSA-N 498.604 5.874 0 40 JKAB CC[C@H](C)c1ccc([C@H](CC)NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 102572772 JAJAKRKUJBFAGW-YCOMRCAMSA-N 499.497 6.117 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1Cl 102705666 LNSBDTGRZDYGSX-OOEPHFLJSA-N 498.431 7.131 0 40 JKAB CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 103187973 HAJUGEUHVOQGPR-FDFHNCONSA-N 484.499 5.478 0 40 JKAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2Cl)=N[C@H]1c1ccc(Cl)cc1 103828470 LTPDTJUVNPSZLH-FQEVSTJZSA-N 478.401 5.203 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1OCC(C)C 106737331 FDTLVZGVMIMOLJ-UYOCIXKTSA-N 489.977 5.739 0 40 JKAB Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 107687598 WRTQUEARRGZKIW-UHFFFAOYSA-N 498.520 6.098 0 40 JKAB O=C(COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1Cl)Nc1ccc(F)cc1 107994846 LBIPNIDWXIADJY-UHFFFAOYSA-N 476.935 6.901 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 138735687 BUUZXWARZLWYNJ-UHFFFAOYSA-N 466.921 5.341 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 197758120 VQPCZIVJALUKKF-LJQANCHMSA-N 452.576 5.396 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1Cc1c(F)cccc1Cl 215120291 DRUGSIXNDRILOA-DJKKODMXSA-N 482.747 7.282 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223131741 UGOXQWSVLZNGQP-VWLOTQADSA-N 483.439 5.906 0 40 JKAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223263501 LJDUIADZABKMBG-VWLOTQADSA-N 464.993 5.015 0 40 JKAB CC[C@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cc(C)ccc1C)S(C)(=O)=O 223361504 LIUANWQUPNVBQG-NZQKXSOJSA-N 474.667 5.166 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)ccc2Cl)c(C)c1 223428516 IWAFDYQZKGVCBE-FQEVSTJZSA-N 485.049 6.174 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 223538852 ILAVGJZCKPCCOS-OAQYLSRUSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 223572733 OHSXIBAQUSNDRX-IBGZPJMESA-N 485.839 5.748 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 223610997 DSTKYQKBFRJYMZ-HSZRJFAPSA-N 461.071 5.854 0 40 JKAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 223631650 NGPLQLFWMBZKCD-UHFFFAOYSA-N 468.406 5.303 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 223649523 AQHQPFKSXDGWQY-RXFWQSSRSA-N 481.011 5.576 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 223992681 TVDBKYSTKYVXEC-QHCPKHFHSA-N 495.060 5.445 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 224184612 QDXUKLJUTXVPJP-MHZLTWQESA-N 488.697 5.865 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224193126 MQLUKRWXFLCIAN-RUZDIDTESA-N 481.011 5.576 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 224208396 MXLVSSFJHAOMJW-GOSISDBHSA-N 490.547 5.341 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccccc1 224246458 SWIQGJOVLDPXRX-SANMLTNESA-N 495.088 5.989 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)c1 224251035 YCKGSOZFAGPQKZ-ZEQRLZLVSA-N 489.984 6.179 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)cc1 224322014 OTSDITOOWAVFGH-UIOOFZCWSA-N 482.609 5.453 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 224380813 OSDZHBVUQXTWMS-IZZNHLLZSA-N 483.593 6.340 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1 224396214 WGJMTKDWVILVPD-HXUWFJFHSA-N 487.880 5.824 0 40 JKAB CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224519970 PUEWEPPCACINQZ-OAQYLSRUSA-N 459.428 5.104 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1 224707162 OWPZZAVLSCBTFN-HNNXBMFYSA-N 483.859 5.137 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224750831 ZCXGUYDCIQUBLO-IBGZPJMESA-N 471.439 5.166 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 224775465 KBPJLQBOEPHZDJ-IBGZPJMESA-N 465.059 5.561 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224811066 RURPPTRTABKCDK-GDLZYMKVSA-N 468.641 5.545 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C)c2C)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224821911 MTCHLGFWWJRBLA-UHFFFAOYSA-N 466.603 5.084 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1cccc(Cl)c1Cl 224901495 YYYDQZZQFCBRAE-UHFFFAOYSA-N 492.428 5.164 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)NCCc3ccc(OC)c(OC)c3)o2)c(OC)c1 224930682 FDCWWNTYMPZTMP-UHFFFAOYSA-N 488.540 5.016 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(Cl)cc(Cl)c3)o2)c(OC)c1 224933225 ABOZZXOICJNDOW-UHFFFAOYSA-N 469.324 6.585 0 40 JKAB COc1cccc(CN(C(=O)CCCOc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224945661 DNRBNLGROIMEDK-QFIPXVFZSA-N 466.622 5.029 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 225149705 PBNXLRKFMFOFPL-RUZDIDTESA-N 455.042 5.756 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCCC1 225151747 YYKQCRGFDBCAJY-FQEVSTJZSA-N 456.627 5.234 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 225181217 JWKWZDIJIKWNMN-AREMUKBSSA-N 485.068 6.099 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 225198141 JMMIBIGSDNXLTP-MRXNPFEDSA-N 485.452 5.699 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225216808 XFBGNNSFNMBYSB-QHCPKHFHSA-N 459.030 5.350 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 225277613 HHVYUKRXDLQFRB-XMMPIXPASA-N 475.460 6.182 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 225281883 RGNQSRFLNGLKHF-FQEVSTJZSA-N 453.435 5.419 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225308399 NHXMIUMPHOVKSZ-LJAQVGFWSA-N 486.631 5.766 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(-c2ccccc2)c1)Nc1ccc(F)cc1 225602563 KTDBPBJXCQGXIB-UIOOFZCWSA-N 485.588 5.013 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 225632619 DLHNURCZSJNKIE-INIZCTEOSA-N 453.435 5.169 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 225724403 ZCKNULXDRYUHHE-HTAPYJJXSA-N 481.489 6.116 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cccc(OCc2ccccc2Cl)c1 225777708 LTDPAHNTKATDQQ-UHFFFAOYSA-N 464.348 7.617 0 40 JKAB COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 245333770 APODVSVTRILENH-HFWCEXGGSA-N 470.738 7.322 0 40 JKAB biogenic,in-vitro CCC[C@H]1CC[C@H](c2ccc([C@H]3CCCC[C@@]3(C(=O)O)[C@H]3CC[C@H](CCC)CC3)cc2)CC1 255003870 DEFWTKBSRYXQMS-QLEQAGTBSA-N 452.723 9.096 0 40 JKAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@H](c2cccc(Oc3cccc(F)c3)n2)C1 257288531 PUOHCGGGQLBZPC-QFIPXVFZSA-N 470.548 5.586 0 40 JKAB Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC[C@@H]3O[C@H]21 257306379 SUBKOKLNHXFSFK-LAADLUBJSA-N 486.653 5.010 0 40 JKAB CCOc1ccc(CN(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2C(=O)O)cc1 257328429 XFPHEMSHDGAGSU-UHFFFAOYSA-N 453.922 5.045 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cccc1C)c1ccc(Cl)cc1 408533270 XTKUAROKEHEDPN-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)cc1Cl 408552254 KQVOAMDONZRXOI-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1NC(=O)c1cccc(Cl)c1 408559134 LKVLNKNQGUJPDF-UHFFFAOYSA-N 466.893 5.070 0 40 JKAB CCCc1nc(S/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)O)n[nH]1 408631225 GKJNWXYOTNRUOH-NDENLUEZSA-N 452.967 5.631 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1 408670140 IDLJNDXQJQYXRY-UHFFFAOYSA-N 485.721 5.164 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 408693640 BJQSTEKZVHJORW-UHFFFAOYSA-N 453.727 5.603 0 40 JKAB Cc1cccc(C)c1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704310 LQVGCEXVMNJJOW-VWLOTQADSA-N 450.991 5.983 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Br)cc2)cc1-c1ccc2ccccc2c1 408724978 NINXMTFLSFJELV-UHFFFAOYSA-N 482.381 7.016 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)cc1C 408748723 BXIQNOGQHXOZPV-RTBURBONSA-N 479.627 5.324 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)c(C)c1 408751470 ZTMYIAKLUZNJST-UHFFFAOYSA-N 462.596 6.464 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1Cl 408786323 PMIDQLBJFICZFI-IFNMQTAJSA-N 481.401 5.097 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3Cl)cc2)c1 408925175 KSVDOYWUUVOWBJ-UHFFFAOYSA-N 461.008 5.321 0 40 JKAB Cc1ccc(COc2ccc([C@@H]3Nc4ccc(C(=O)O)cc4[C@@H]4c5ccccc5C[C@H]43)cc2)cc1 408989920 JJYLZWJAVYPGBJ-GGCFSWKVSA-N 461.561 6.743 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409067814 ZQHXVLOKHFJDCC-UHFFFAOYSA-N 456.995 5.040 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)c2ccccc21 409112946 MOXAWUWUNQQTSK-AUWJEWJLSA-N 451.158 5.460 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)c(Br)cc1OCc1ccccc1 409117859 PDMATBDSESCCTK-STZFKDTASA-N 478.386 6.334 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21)NC1CCCC1 409147502 WYCRHUUNHCBQKD-QRVIBDJDSA-N 494.016 5.590 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(I)c1OCc1ccc(C)cc1 409179765 SFGWIJDNXSDNBS-UHFFFAOYSA-N 493.772 6.453 0 40 JKAB CCC(=O)Nc1cc(OC)c(C(=O)O[C@H](C(=O)c2ccc(OC)cc2)c2ccccc2)cc1Cl 409180234 XFOPWCLMUWCFNN-VWLOTQADSA-N 481.932 5.487 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2cccc3ccccc23)C(=O)N1c1ccc(Cl)cc1 409247835 OFVTZRNQIQXCQH-LFVJCYFKSA-N 454.913 6.170 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(Cl)cc2C)c(C)c1 409367226 LXRRXTXTBLORGH-UHFFFAOYSA-N 485.049 5.446 0 40 JKAB CN(CCc1ccccc1)c1ncc(C(=O)O)c(COc2ccc(Oc3ccccc3)cc2)n1 585265818 SBAFUHPZNXODPY-UHFFFAOYSA-N 455.514 5.225 0 40 JKAB O=C1NC[C@@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1cc3cc(Cl)ccc3o1)C2 643559334 GTTOZRQXPRIHFK-HHHXNRCGSA-N 480.992 5.691 0 40 JKAB O=C(C1CCCC1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570653 NDXRPPIRHZRNEQ-UHFFFAOYSA-N 475.677 5.488 0 40 JKAB Cc1nc(C2CC2)ncc1C(=O)N1CCCCCCCCN(C(=O)CC(C)C)c2ccccc2C1 643587588 IHPDLECEUOJVHO-UHFFFAOYSA-N 476.665 6.038 0 40 JKAB Nc1c(C(=O)c2ccc3c(c2)OCCO3)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 663259 LTDZOELCHGOSBL-UHFFFAOYSA-N 456.445 5.567 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nc3sc(C)c(C)c3c2=O)cc1 686589 UXDUDWLNUYQMPA-UHFFFAOYSA-N 479.627 5.366 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 865991 DLOHJIAZUIGOCV-IAGOWNOFSA-N 454.374 5.815 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3ccc(C)cc3C)cc2c1 884968 QFSIDBXVPOCOJA-UHFFFAOYSA-N 461.587 5.536 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@@H]3C(F)F)cc1 900533 FAMZSKTVCMJNHM-FCHUYYIVSA-N 453.537 5.653 0 40 JKAB COc1cccc(NC(=S)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C2CCCCC2)c1 920180 KHJCEGRWSKGPIV-UHFFFAOYSA-N 451.592 5.077 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)N3c4ccccc4CCc4ccccc43)o2)c(OC)c1 929452 XEZABWFZCLLEMM-KRWDZBQOSA-N 487.581 5.698 0 40 JKAB O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1ccco1 953974 YJDJTIQDXLHPCZ-RUZDIDTESA-N 469.522 5.013 0 40 JKAB aggregator O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1cccnc1)C(=O)Cc1cccs1 1341447 XBBUFGQUJKCZRD-RUZDIDTESA-N 482.049 5.558 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 1353329 AYGGCGZLFLCSDD-JOCHJYFZSA-N 452.986 5.008 0 40 JKAB CC(C)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2nsc(Cl)c2Cl)cc1 1380305 FEBFURSUOLJPHE-UHFFFAOYSA-N 454.423 5.669 0 40 JKAB CCOC(=O)c1cnc2ccc(OCC)cc2c1Nc1ccc(OCc2ccccc2Cl)cc1 1774718 YEJXJAUTVNNZCH-UHFFFAOYSA-N 476.960 6.786 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(C(C)C)cc4)c3)nc2c1 1865130 IKLHBDQUAGXPNK-YCZZBHQNSA-N 473.016 8.437 0 40 JKAB O=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2cc(OCc3ccc(Cl)cc3Cl)ccc12 1959503 TZXQGPPMPZVQDE-UHFFFAOYSA-N 499.699 8.018 0 40 JKAB biogenic COc1cccc(-c2cc(C(=O)Nc3ccc(Br)cc3C)c3cc(C)cc(C)c3n2)c1 2079762 PWIOEUVHTIOGQE-UHFFFAOYSA-N 475.386 6.850 0 40 JKAB Cc1cc(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)ccc1Br 2147786 GVTLABPDJPLFLD-UHFFFAOYSA-N 464.315 5.548 0 40 JKAB biogenic COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2ccc(C)cc2C(C)(C)C)cc1 2202190 MFFMCCRXPXZFFJ-UHFFFAOYSA-N 470.613 6.537 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1 2219030 JAKIJGMGRAZTPB-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1 2220254 UCOGQVWMZZQJQX-HNNXBMFYSA-N 461.543 5.505 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)Nc2ccc(C)cc2)CCCC3)cc1 2240995 WFHXSEIRXTZYGR-UHFFFAOYSA-N 489.619 7.289 0 40 JKAB Cc1cccc(-n2c(SCCC(C)C)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1 2292424 BZZVPJKCWVMSPG-UHFFFAOYSA-N 458.671 7.104 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)cc1OC 2427538 KZQJOFQRDZPKAP-UHFFFAOYSA-N 450.922 6.541 0 40 JKAB Cc1sc2nc(SCc3cccc(Br)c3)n(Cc3ccco3)c(=O)c2c1C 2438241 QPZBVNOLDSAQPO-UHFFFAOYSA-N 461.406 5.771 0 40 JKAB Cc1ccc([C@@H](Nc2ccccc2)[P@@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc1 2445699 XNIMCLRSIKFWHF-UCGGBYDDSA-N 450.563 6.838 0 40 JKAB Cc1cccc(CC(=O)NCCSc2c(-c3ccc(Br)cc3)[nH]c3ccccc23)c1 2721215 GQIQBWPGUQYTEA-UHFFFAOYSA-N 479.443 6.357 0 40 JKAB COc1ccc(C(NC(=O)COc2cccc3ccccc23)c2ccc(OC)c(OC)c2)cc1OC 3190219 GGSUFONYJKXWEQ-UHFFFAOYSA-N 487.552 5.159 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)OC(=O)c1cccc(OC(F)F)c1 3290908 DZABCVCHKNOYSD-CQSZACIVSA-N 489.496 5.377 0 40 JKAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccccc4)n3-c3ccc(C)c(C)c3)c2C)no1 3339908 BRBCJFWJMXAOBP-UHFFFAOYSA-N 497.624 6.230 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)c(C)c1 3340342 MIAZVVGJWIJFCN-UHFFFAOYSA-N 498.490 7.113 0 40 JKAB COc1ccc(NC(=O)CNc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1OC 3342244 NKMSXHSGTRQFMS-UHFFFAOYSA-N 473.451 5.026 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl 6297359 IIFKEIKWCDCGTQ-UHFFFAOYSA-N 488.421 6.406 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1 6301396 ZFAJQOWQZVRSGA-UHFFFAOYSA-N 451.611 5.493 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1C 6410249 NKAMUQGLCHBUPZ-OAQYLSRUSA-N 455.627 5.783 0 40 JKAB Cc1cccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c2N)c1C 6443218 XWFIPFLVBKBFPN-UHFFFAOYSA-N 484.024 7.735 0 40 JKAB CCCSc1nc2ccc(NC(=O)c3sc4nc(-c5cccs5)ccc4c3N)cc2s1 8451031 OIZSJTIAXXCYIW-UHFFFAOYSA-N 482.681 6.971 0 40 JKAB CCCCc1ccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2Br)cc1 8453343 SJOFPYSXBWWCJV-ZDUSSCGKSA-N 455.190 5.960 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2Cc2c(F)cccc2Cl)CN1c1cccc(C(F)(F)F)c1 8590799 GIWXZAMVDXJHHP-OAHLLOKOSA-N 487.884 6.416 0 40 JKAB COc1ccc(CCNC(=O)Cc2c(C)c3cc4c(C(C)(C)C)coc4c(C)c3oc2=O)cc1 8612886 MXIOQADTSNKFKQ-UHFFFAOYSA-N 461.558 5.364 0 40 JKAB Cc1cccc(OCc2c(C(=O)Nc3ncc(Cc4cccc(Cl)c4)s3)oc3ccccc23)c1 8818925 MVROESWYZWBWGJ-UHFFFAOYSA-N 488.996 7.273 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cc2ccccc2o1 8832575 KGXIHPRQKJXCJH-UHFFFAOYSA-N 459.933 5.301 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 8832881 KBGBUNXOVBAEBO-UHFFFAOYSA-N 494.831 6.634 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1cccc(OCc2ccccc2)c1 8832960 CQAOBMSQBZKRGQ-UHFFFAOYSA-N 487.606 5.706 0 40 JKAB COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)ccc1OCC(C)C 8845308 WCUFKZZBVSWYRE-GDLZYMKVSA-N 497.595 5.614 0 40 JKAB Cc1ccc(C)c(OCCn2c([C@@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)c1 8871253 GIPRHAXVDSVIJC-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)NC1C2CC3CC(C2)CC1C3 8896195 YTPLGKLYUJNWBV-ZZXKWVIFSA-N 475.441 6.082 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3nc4ccc(C(=O)OC(C)C)cc4s3)o2)cc1Cl 8903703 MAFSOWNHSZPZIV-DHZHZOJOSA-N 480.973 6.735 0 40 JKAB Cc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)c(C)c1 8921246 WWUXPGAINDTPLS-MHZLTWQESA-N 492.413 5.424 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc2c(c1)CCCC2 8923034 DLVKMNCFCFCHQN-NDEPHWFRSA-N 459.973 5.269 0 40 JKAB O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc(-c2ccccc2)cc1 8923038 NSLOCWXTRAKSFO-SSEXGKCCSA-N 481.979 6.057 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccccc3Cl)c(Cl)nc2c1 9031476 PTFKUFPARWVVHA-VWLOTQADSA-N 490.390 6.850 0 40 JKAB Clc1ccc2nc(N3N=C(c4cccs4)C[C@@H]3c3cccs3)nc(-c3ccccc3)c2c1 9076035 LHPFFTQBHJBUNJ-OAQYLSRUSA-N 473.026 7.429 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@]2(c2ccccc2)C(=O)N1c1ccc(Cl)cc1 9076125 NGKKCMHSBRWVPL-IWVFXYMLSA-N 480.951 5.713 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1 9128314 VCIFEVJNHWVBOK-IBGZPJMESA-N 453.633 5.226 0 40 JKAB COc1ccc(-c2cncnc2-c2ccc(OCc3ccc(F)cc3Cl)cc2O)cc1OC 9129211 ODSNKNXHTRXWHY-UHFFFAOYSA-N 466.896 5.905 0 40 JKAB biogenic O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)NC(=S)N1Cc1ccccc1 9296380 LEAQHZKLXOSIEX-FMCGGJTJSA-N 492.431 6.254 0 40 JKAB O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1cc(Br)ccc1Cl 9367673 OFWOWGLVEMIAGU-UHFFFAOYSA-N 452.805 5.674 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nc(C(F)(F)F)nc2ccccc12 9466032 QUFQPQRXRRNVJX-UHFFFAOYSA-N 457.481 5.182 0 40 JKAB Cc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2CC(=O)Nc2ccc(Br)cc2)cc1 9493889 BEPCMBPLKQJRQS-QGZVFWFLSA-N 491.389 5.237 0 40 JKAB CCn1c(S[C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)nnc1-c1ccccc1OC 9508995 KKIUTFBHIYETOP-ZIAGYGMSSA-N 481.647 5.250 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1O[C@H](C)C(=O)NCc1cccs1 9575489 KNTDJCQNQWTFPC-QGZVFWFLSA-N 460.555 5.246 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)OCc1nnc(-c2cccs2)o1 9584215 IZCKHWCUZXEARH-JLHYYAGUSA-N 472.501 5.547 0 40 JKAB CCCN(C(=O)Nc1ccc(OC)c(OC)c1)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9606991 LIBQBSLTCDBVBR-UHFFFAOYSA-N 479.646 7.324 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)n1[C@@H](C)c1ccccc1 9712488 PPMNEVLADIQBBJ-SFHVURJKSA-N 457.603 5.678 0 40 JKAB COc1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc(Br)c1OCc1ccccc1 9737574 TWONTNHXWRJWGU-CQSZACIVSA-N 497.345 5.008 0 40 JKAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3)c1nc2ccccc2s1 9767308 PIDWGOLXVXAMTG-ZIAGYGMSSA-N 469.657 5.589 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc(C)nc3scc(-c4cccs4)c23)c1 9806895 HVHSGJBTZSGCBE-UHFFFAOYSA-N 457.602 5.476 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)nc3c2Cc2ccccc2O3)c1 9859611 SEMFTPUGOVQFSD-UHFFFAOYSA-N 473.985 6.533 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc2c(c1)OCO2 10003973 FDHAHLMQNWUHHI-UHFFFAOYSA-N 451.891 5.004 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1OC 10004084 LDAUZOVLMSCDKT-UHFFFAOYSA-N 483.549 5.792 0 40 JKAB CC(=O)CCSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1 10034834 AJSMBBWAEMWSQR-UHFFFAOYSA-N 470.314 5.787 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)[C@@H]2c2cccs2)cc1 10083283 WOOGEDYYBMLXLM-ZEQKJWHPSA-N 487.625 5.028 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2)S(C)(=O)=O)c1 10329071 GSXDMMDYCSZNGY-UHFFFAOYSA-N 496.938 5.886 0 40 JKAB O=C(Nc1ccccc1)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1 11212305 XIRIKZHBGYMBSR-UHFFFAOYSA-N 481.556 6.013 0 40 JKAB CCCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3cc(C)cc(C)c3s2)c1 12140901 IMIMKEWIPVUQMN-UHFFFAOYSA-N 467.679 6.471 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C\Nc3ccc(Br)cc3)c3ccccc3C2=O)cc1 12311970 FSACJNWHRCWZJP-JCMHNJIXSA-N 463.331 5.488 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@@H](c3ccc(Cl)cc3Cl)C2)cc1F 12371123 OXQICGZIBSOJEU-HSZRJFAPSA-N 498.410 7.620 0 40 JKAB Cc1ccsc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccccc1F 12478054 XJUSJIPTYUPVRF-QHCPKHFHSA-N 470.635 6.023 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2Cc2ccccc2)cc1 12492753 MYJYYMFEZGPVLI-UHFFFAOYSA-N 492.048 5.940 0 40 JKAB COc1ccc([C@H](CNC(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)N2CCCC2)cc1 12549308 YOZQECCBSVRJRA-VWLOTQADSA-N 499.438 6.148 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2[C@H](C)CCC[C@H]2C)n1CCc1ccccc1 12661183 XPVPEGMEYUEODP-WOJBJXKFSA-N 464.635 5.078 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N(C)Cc2sccc2C)cc1 12683112 QUAUURPPNGDBEB-DEOSSOPVSA-N 475.614 5.182 0 40 JKAB COCCn1c(S[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)nc2sc(C)c(C)c2c1=O 12797330 OXUGCRVGVUWMBY-GFCCVEGCSA-N 486.446 5.147 0 40 JKAB CN(Cc1nc2ccccc2s1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12819077 DBEBLLFIFVABIK-UHFFFAOYSA-N 471.991 5.023 0 40 JKAB CCc1ccccc1NC(=O)CN(C)C(=O)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1 12921992 BTXQDAHNSNYOAV-UHFFFAOYSA-N 461.509 5.031 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1ccc3ccccc3c1)c(C)n2C(=O)c1ccc(Cl)cc1 13041795 APXRFWDCQKZAKJ-UHFFFAOYSA-N 482.967 6.635 0 40 JKAB CCn1c(SCC(=O)c2cc(C)n(CCc3ccc(Cl)cc3)c2C)nnc1-c1ccncc1 13062409 HUZAKHSFPQIWCE-UHFFFAOYSA-N 480.037 5.649 0 40 JKAB CCn1c(-c2ccc(Cl)cc2Cl)nn(CN(C)CC(=O)Nc2ccc(F)cc2)c1=S 13101532 MGJWMQGRIKNPFB-UHFFFAOYSA-N 468.385 5.075 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4c(C)cccc4C)n12)CC[C@@H](C)C3 13499758 NZHSKCCCBSGZFD-CYBMUJFWSA-N 465.648 5.374 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCc4cc(=O)[nH]c5ccccc45)n12)CC[C@H](C)C3 13499783 IHNPUBDBOGBZTH-ZDUSSCGKSA-N 461.616 5.160 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500775 OMSMJQVIAAKNNJ-MHZLTWQESA-N 484.648 5.872 0 40 JKAB COc1cccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2C)c1 13502186 DPYNIYTXSNNFNB-SANMLTNESA-N 457.574 5.236 0 40 JKAB O=C(OCC(=O)N(c1ccccc1)c1ccccc1)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 13579028 CTMZWEWKGADIES-UHFFFAOYSA-N 494.503 5.159 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CC(=O)NC[C@H](CC(=O)O)c4ccc(Cl)cc4)c(C)c3cc12 13609786 BJARIDFRYLUXBD-KRWDZBQOSA-N 481.932 5.035 0 40 JKAB Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)c(Cl)c1 13616290 OMDOPFWCNBJSMI-XZOQPEGZSA-N 481.770 6.451 0 40 JKAB Cc1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1C 13937384 DJNGEVWLYDRYIR-UHFFFAOYSA-N 480.442 6.220 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1ccc(OCc2c(F)cccc2Cl)cc1 13940509 JPZAGRAMNCDMBB-CIAFOILYSA-N 486.724 6.165 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1cc2ccccc2o1 14275546 UECHJSHSYQBFFE-UHFFFAOYSA-N 485.565 6.500 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 15000724 IXFGPMYGBLUQQB-UHFFFAOYSA-N 498.530 5.720 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C/c1ccc(OCc2ccc(I)cc2)cc1 15305883 POQQUXSSROHMIP-KGENOOAVSA-N 481.289 5.215 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3cccc(Br)c3)N(Cc3ccc(F)cc3)c3nnnn32)cc1 15830012 JXUAMEMKHUIDLU-XZOQPEGZSA-N 494.368 5.324 0 40 JKAB Cc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2ncc(-c3ccc(F)cc3)c2n1 15839966 IYQMZMLILTXXRW-UHFFFAOYSA-N 481.575 5.198 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)n2-c2ccccc2)cc1 16678917 PTTNELSBJRDNIW-UHFFFAOYSA-N 470.598 5.387 0 40 JKAB CCCCOc1c(Cl)cc(C(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OC)cc1Cl 16751444 XUBQWDIPHKSUKF-UHFFFAOYSA-N 458.363 5.784 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2ON1c1ccccc1 18193696 XIHVMRAZUQUDDW-GVAUOCQISA-N 471.944 5.489 0 40 JKAB CCOC(=O)/C(=C(/C)Nc1ccccc1)c1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1 19958651 FLTWXTGEJMNPPP-SDXDJHTJSA-N 477.007 5.344 0 40 JKAB COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)N(C)CC3)OCO2 20111943 KFDBHIJGICYITQ-VGSWGCGISA-N 463.618 5.739 0 40 JKAB biogenic COc1ccc(Nc2nc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cs2)cc1 20169608 IGBMMQIUXHOVRW-UHFFFAOYSA-N 484.625 5.443 0 40 JKAB c1ccc(CC2CCN(c3ncnc4c3sc3nc(N5CCOCC5)c5c(c34)CCC5)CC2)cc1 20392260 WDVWEVCXRZDNGI-UHFFFAOYSA-N 485.657 5.024 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 20450823 XSMFIAVVTYHCTE-UHFFFAOYSA-N 489.062 5.903 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)N[C@@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20530530 VUOAFWLUTRDWCT-SPRBNPHMSA-N 461.993 6.202 0 40 JKAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)N3c4ccnn4[C@@H](C(F)(F)F)C[C@H]3C3CC3)c12 20606270 WAKCUCUTYSHDCI-FUHWJXTLSA-N 486.523 5.134 0 40 JKAB Cc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2c1 20940128 UDMYJUSPPPLFOU-UHFFFAOYSA-N 465.475 5.580 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Br)c1OCc1cccnc1 22111491 SWPHGIAHAAMWFO-UHFFFAOYSA-N 498.406 5.096 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(OC)c(Br)c4)cc3)nc2c1 22715745 HUUTUPIFTMAGCJ-OAHLLOKOSA-N 479.374 7.032 0 40 JKAB O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 22932066 DHMYCBSYZHBORE-DEOSSOPVSA-N 494.422 5.033 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CCc1cnn(-c2ccccc2)c1 23742923 RVKZSYFLLPYZTA-UHFFFAOYSA-N 461.569 5.316 0 40 JKAB CCOc1cc(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)ccc1OCc1ccccn1 24751309 ITQAKZARFARUSP-UHFFFAOYSA-N 459.571 6.052 0 40 JKAB Cc1cccc(-c2nnc(S)n2CC(=O)NCCCN2c3ccccc3Sc3ccccc32)c1 24823525 XRAOFZOUEVRVBQ-UHFFFAOYSA-N 487.654 5.351 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3cccc(Cn4ccnc4)c3)[C@@H]2c2cccs2)cc1 25178709 XXCYYCFOKYREBU-RCZVLFRGSA-N 456.571 5.034 0 40 JKAB COc1cc(Cl)ccc1NC(=O)COc1ccc(CN[C@H]2CCCc3ccccc32)cc1OC 25259595 GJLWRWLRQDHJJJ-QFIPXVFZSA-N 480.992 5.542 0 40 JKAB COc1ccc(CCN2C(=O)CS[C@@H]2c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1OC 27061529 XSBSHKSPVPDVRF-HSZRJFAPSA-N 478.397 6.087 0 40 JKAB COc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1 32115031 JLGSRZTYSRTCNN-UHFFFAOYSA-N 459.527 5.129 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)cc2)cc1Cl 32125378 YOSYIJAFAGLJNC-UHFFFAOYSA-N 452.407 5.365 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)NCc2cccs2)c1 32984572 IVMMTGNKKKSRHE-UHFFFAOYSA-N 482.652 5.540 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4nn(-c5cccc6ccccc56)nc4c3)o2)cc1C 33709338 LCDYAMAWHGPHBY-UHFFFAOYSA-N 458.521 6.703 0 40 JKAB CCOC(=O)c1cnc2c(-c3ccccc3)c(COc3ccccc3)nn2c1-c1ccc(C)cc1 34765822 OGGUZFRANGJWBB-UHFFFAOYSA-N 463.537 6.127 0 40 JKAB C[C@H]1CCCC[C@H]1NC[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 35075093 ABGJQFSDZULDCZ-GAEQEDBASA-N 488.675 7.658 0 40 JKAB CCCN1C(=O)[C@]2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c2cc(Cl)ccc21 36357850 DJRFJXGCOKROLB-XMMPIXPASA-N 466.946 5.152 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)S/C2=C\c2ccc(Cl)cc2)cc1 54201181 XKRBUMZACXPVCH-AUAXKSBWSA-N 473.985 6.806 0 40 JKAB O=C(CSc1nnc(-c2ccsc2)c(-c2ccsc2)n1)c1c[nH]c2ccc(F)cc12 57742516 WRJLEFUBZNYXNE-UHFFFAOYSA-N 452.561 5.924 0 40 JKAB Clc1cccc(N2CCN(c3nnc(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1Cl 57761813 OKNUSWHVLZTGQB-UHFFFAOYSA-N 462.384 5.839 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 59294223 BNPPQAKQGZEPDI-UHFFFAOYSA-N 497.422 7.895 0 40 JKAB CCCN(C(=O)Cc1csc(COc2ccc(Cl)cc2)n1)[C@H](C)C(=O)Nc1ccccc1 60331237 NKKQBHLKBQGEDR-QGZVFWFLSA-N 472.010 5.184 0 40 JKAB O=c1c2oc3ccccc3c2nc(SCc2cccc(Cl)c2)n1Cc1ccc2c(c1)OCO2 67259817 FEXZRBQTDWQDSR-UHFFFAOYSA-N 476.941 5.865 0 40 JKAB CN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)c1cccc(Cl)c1 67689443 KIYFUUUKFVCTRQ-UHFFFAOYSA-N 484.408 5.507 0 40 JKAB C[C@@]12Oc3ccccc3[C@@H](NC(=O)N1c1cccc(Cl)c1)[C@H]2C(=O)Nc1ccc(Cl)cc1 72333233 VBYVAMSDBYZDNZ-IMSXRSKXSA-N 468.340 5.628 0 40 JKAB CCc1c(Br)c(N)c(Br)c2nc(-c3ccccc3Br)oc12 73642737 AYAOECNSABBXME-UHFFFAOYSA-N 474.978 5.927 0 40 JKAB COc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](c3ccc(C)cc3)C2)c(OC)c1 95945292 ODOGLMMKDIWLRI-QHCPKHFHSA-N 490.556 5.030 0 40 JKAB CO[C@@H]1CCC[C@H](C(=O)N2CCC3(CC2)C(=O)Nc2ccc(-c4ccc(OC(C)C)cc4)cc23)C1 96157071 FLZCIGCPHCZKRF-LADGPHEKSA-N 476.617 5.158 0 40 JKAB O=C(Nc1ccc(CC[C@@H](O)c2ccccc2)cc1)[C@H]1CC(=O)N(c2ccccc2Br)C1 97212267 LHAFIEIZSGLZGN-GBXCKJPGSA-N 493.401 5.107 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(O)=C2[C@@H]1c1ccc(OC(C)C)cc1 101503062 YAMMNVMSKITVFS-DLLPINGYSA-N 480.608 7.352 0 40 JKAB C[C@H](OC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(=O)Nc1ccc(Cl)cc1Cl 102999348 OSBMPIVUDURHCK-IRZXHNLUSA-N 472.412 6.402 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)N[C@H](C)c3ccccc3)[C@@H]2c2ccccc2OC)cc1 104100879 CKFRJTNXJPFARY-WMEMMNBJSA-N 458.558 5.066 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1C[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 104385934 CMFBUDJRUJPXQM-MYWNEDRFSA-N 488.840 6.784 0 40 JKAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)c1 107605335 MSDNJVHUZRQTOU-GOSISDBHSA-N 472.994 5.014 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 107960585 HDBKPCOSXFPDND-LJQANCHMSA-N 497.879 6.585 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 108931988 CLPUDMGBANLNAF-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)ccc1OCC(=O)Nc1ccc(C)cc1C 108984053 VUFAONVLXKVZNF-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1)S(C)(=O)=O 113965380 YSRYUFISKCTYMO-UHFFFAOYSA-N 450.604 5.645 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1OC(C)C 214078744 NXMRDGMSCRMLRY-VCHYOVAHSA-N 452.359 6.026 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccc(F)cc2)C1=O 214217401 BJPQKQDXNDUOOU-LGJNPRDNSA-N 491.628 6.929 0 40 JKAB CC(C)n1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21 214912473 KMZCZSFPFLQRTF-RGVLZGJSSA-N 455.377 6.221 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cc(C)cc(C)c1 222501802 OMLZRXLIIVOTEG-SQJMNOBHSA-N 470.679 5.267 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 222670976 CTDFMSZMSWKFEP-SANMLTNESA-N 497.466 5.948 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 222822989 HAESWFJXUPRICV-VWLOTQADSA-N 483.439 5.539 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 222932526 WRFMKDIHQBTGIF-INIZCTEOSA-N 499.866 5.974 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 223297510 LVJBAMGYMHUQJR-UFHPHHKVSA-N 486.656 5.545 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 223351568 KGARYGHITBYCCF-GJZUVCINSA-N 493.047 5.582 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)o1 223556201 FSTPHSPHUSWMFJ-RPWUZVMVSA-N 460.990 5.871 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(Nc2ccc3ccccc3c2)nc1 223917694 DISRMLUVUHHBSQ-UHFFFAOYSA-N 485.012 7.378 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223953941 SACKONGVQSQUEE-INIZCTEOSA-N 465.421 5.223 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC1CCCC1 224011923 YQJRHFWMZITSOY-GOSISDBHSA-N 491.459 5.972 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 224100126 XESRIBCTDVIZIV-NDEPHWFRSA-N 488.697 5.785 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)c1 224248713 LYMHQEJCYPRXSG-BJKOFHAPSA-N 455.539 5.525 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 224316811 YMFGEHJFTGCSAJ-HSZRJFAPSA-N 477.045 5.579 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 224537583 OIHCIOBUUHQQEW-AREMUKBSSA-N 497.466 6.092 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1CSc1ccc(Cl)cc1 224675044 CQXIJMCTMLPMGD-UHFFFAOYSA-N 465.924 7.302 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224693735 YGHUTUQXOWXJNU-DEOSSOPVSA-N 459.030 5.422 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1C 224807472 ZYGYRJLVRXJQTD-PMERELPUSA-N 482.668 5.853 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 224845756 YOVYJEILEUHDRF-SFHVURJKSA-N 460.590 5.064 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 224873679 FGDADUURVNZEOJ-RUZDIDTESA-N 483.439 5.701 0 40 JKAB Cc1ccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(=O)(=O)c2ccccc2)cc1Cl 225006861 XYOPWIBGDOTNTD-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225128099 PBSLFJYWIGVRGU-IBGZPJMESA-N 489.081 5.448 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 225281450 XAYOACUPHJLAKN-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 225305658 ZACWZJWEYTZGRS-OAQYLSRUSA-N 485.452 5.699 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225519566 IJKJEKPZSILEIQ-NVQXNPDNSA-N 499.655 5.611 0 40 JKAB C[C@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccccc4F)CCCCC3)cc2)C1 225545637 FDYAFCPUPHGYOZ-QFIPXVFZSA-N 452.614 6.167 0 40 JKAB O=c1sc2cc(S(=O)(=O)NC3CCCCCCC3)ccc2n1Cc1ccccc1Cl 225804418 IGGNVAKMUFKBRT-UHFFFAOYSA-N 465.040 5.156 0 40 JKAB COC(=O)c1c(C)n(C(=O)c2ccc(-c3ccc(Br)cc3F)o2)c2ccccc12 226769357 MMABUHINXJYJTM-UHFFFAOYSA-N 456.267 5.586 0 40 JKAB CCCCOc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C 231429849 CEMIMOSYBRDMBV-UHFFFAOYSA-N 478.658 5.270 0 40 JKAB C[C@H](OC(=O)c1ccccc1SCC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)c1ccc(F)cc1 245228225 KSXKJWWTQCGDDP-RICZJNKYSA-N 483.605 5.287 0 40 JKAB C[C@H]1C[C@@H](C)CN(CCC(=O)O[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)C1 253531193 UZYZRISMGTUDCJ-LRMLXXDASA-N 457.699 5.878 0 40 JKAB biogenic C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CC(=O)O)Cc3ccccc3Cl)ccc2O1 257217934 DBDURYHIEKVWRF-MHZLTWQESA-N 498.406 5.586 0 40 JKAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2c(Cl)cccc2Cl)C1)N1CCCCC1 257222286 DSSHZSPFBKFJSB-AREMUKBSSA-N 489.443 5.697 0 40 JKAB COc1ccccc1C(=O)N1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)C1 257257751 KQXOIXFBUGFKGQ-NDEPHWFRSA-N 499.051 5.361 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4cccnc34)C2)cc1NCc1cccnc1 257298006 RJSMIUFJHVEDLJ-NRFANRHFSA-N 466.585 5.345 0 40 JKAB CCOc1ccc(CN(Cc2ccccc2)C(=O)COc2c(Br)cccc2C(=O)O)cc1 257337112 YRKYMVVUYAUTAG-UHFFFAOYSA-N 498.373 5.154 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)Cc3csc(-c4ccccc4)n3)c2C(=O)OC)cc1 334161088 SRXWXXHFRMCAHR-UHFFFAOYSA-N 478.595 5.905 0 40 JKAB COc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCc1cccc(F)c1 408610982 PJLAKKDLSGCCRL-UHFFFAOYSA-N 460.299 5.486 0 40 JKAB Cc1nnc(S/C(=C\c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C(=O)O)o1 408632515 QQSZLRHVQRGOLH-MTJSOVHGSA-N 497.370 6.091 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ccccc2)cc1 408657757 HOGLTPVWGMMSFJ-UHFFFAOYSA-N 486.446 5.398 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2)cc1 408660384 LCPCXDZNYVJKJH-UHFFFAOYSA-N 466.921 5.341 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 408670365 ZOKOXBUIMMIJED-ROSOWXQZSA-N 493.644 6.225 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1C(=O)N1CCCCCC1 408693398 RVUPAILUVJETFR-UHFFFAOYSA-N 496.654 5.663 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(Br)cc3)n2)cc1 408694965 MYWFPXXAWDTWJY-UHFFFAOYSA-N 463.335 5.348 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(Cl)cccc3Cl)cc2)cc1 408703285 QSUUOQJZTQJYIZ-UHFFFAOYSA-N 481.426 5.793 0 40 JKAB O=Cc1cc(Br)c(OCc2cccc3ccccc23)c(I)c1 408856498 KMGMLPDYNZRPMB-UHFFFAOYSA-N 467.100 5.598 0 40 JKAB O=C(O)c1ccccc1-c1ccc(/C=c2/sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)o1 408976074 PCJWXYDEZSTFSX-JJIBRWJFSA-N 490.540 5.596 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1 408977038 CIXROFJZCJCJPU-NRFANRHFSA-N 463.386 5.350 0 40 JKAB CCOC(=O)N[C@@H](CC(=O)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1 408979963 OZFKDUUTWPXJOW-KRWDZBQOSA-N 474.380 5.389 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1cc(Br)ccc1OCc1ccccc1 409095941 BWQMACMHFNBOKI-ODLFYWEKSA-N 474.276 6.540 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c1OCC(=O)Nc1ccccc1 409130468 HZGFGBXGEPVXOT-PXLXIMEGSA-N 480.586 5.329 0 40 JKAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O 409182866 OYDJKKUSSQJBTL-BBJIBYMTSA-N 458.967 5.501 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2ccc(CC)cc2)cc1 409370104 LCGXEMBBAQMIKS-DEOSSOPVSA-N 477.586 5.034 0 40 JKAB COc1ccc(-c2ccc(C(=O)O)c(COc3cccc(C)c3C)n2)c(OCc2ccccc2)c1 585265831 SDCIIWRJJLCXTC-UHFFFAOYSA-N 469.537 6.230 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(F)cc2F)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561159 ULVULWQQJHLXAG-HSZRJFAPSA-N 492.566 5.353 0 40 JKAB CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CC(C)(C)C)Cc2cc(F)ccc21 643572613 JCSNFDJKCUKRSI-UHFFFAOYSA-N 475.693 5.721 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cccc(N(C)C)c3)CC2)C1 643573957 SVHDJZOOKNJQJV-UHFFFAOYSA-N 491.720 5.738 0 40 JKAB CCCCC/C=C\C/C=C/C[C](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 1560411698 XBEUNRNWUDCABS-ODNLRXBLSA-N 490.705 6.597 0 40 JKAB CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(Oc3ccccc3)c2)N2C(=O)CCSC2=N1 702603 LIKOWMCSUVHYKZ-HSZRJFAPSA-N 450.560 5.328 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCCC4)c(Cl)c3n2)cc1OC 848645 MLPAHBDJWVFTSV-UHFFFAOYSA-N 482.890 5.102 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3Cl)n2-c2ccccc2)cc1 877737 ZIXUXMJRHUCWLQ-UHFFFAOYSA-N 492.004 5.466 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)o2)cc1OC 882391 DJONLIYBMGTIQG-UHFFFAOYSA-N 459.612 5.340 0 40 JKAB CCc1cc([C@@H](c2ccc(C(C)C)cc2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 1298753 BDORTELVHYQBFO-AREMUKBSSA-N 461.675 6.023 0 40 JKAB O=C(O)[C@H](Nc1ccc(Oc2ccc(N[C@@H](C(=O)O)c3ccccc3)cc2)cc1)c1ccccc1 1735581 FCFCTWPTIVYEBK-CLJLJLNGSA-N 468.509 5.955 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(OC(=O)c3ccc(Cl)cc3)cc12 1792312 CSFVCEXXECAIBV-UHFFFAOYSA-N 463.917 5.997 0 40 JKAB CC(C)Sc1nc2c(c(=O)n1-c1cccc(Br)c1)C1(CCCCC1)Cc1ccccc1-2 1830659 ISMYGMRGJLQDQB-UHFFFAOYSA-N 495.486 6.921 0 40 JKAB biogenic CC(C)c1ccc(/C=C/C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 1831080 SSRMAUPSYDVCDK-LFIBNONCSA-N 466.968 8.077 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOCCOc1ccccc1Br 1834890 MVLNEIOSLRYTDM-UHFFFAOYSA-N 499.792 5.575 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)Cc1cccc2ccccc12 2083165 BHUPXFQHSCBWKM-UHFFFAOYSA-N 475.566 5.943 0 40 JKAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)c12 2149863 CXJRHHIKSUTNEB-HSZRJFAPSA-N 451.519 5.225 0 40 JKAB biogenic CCOC(=O)c1ccccc1OCc1cc([C@H]2NCCc3c2[nH]c2ccccc32)ccc1OC 2151292 MODMKZKNNYYVER-AREMUKBSSA-N 456.542 5.167 0 40 JKAB biogenic CCOc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C)cc1 2165111 NLUSTERTTREMPJ-IWIPYMOSSA-N 479.985 6.867 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1 2358229 PCMYBAKYUBHAHC-UHFFFAOYSA-N 480.391 5.131 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(CCCc2ccccc2)c2nc3ccccc3nc12 2400022 PTXOUXDNWRNFBF-OAQYLSRUSA-N 477.612 5.551 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccc(C)cc1 2454108 SUHCACNBBQSFJW-UHFFFAOYSA-N 499.665 6.589 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 2636280 ZEPDSTZQSVIUJT-UHFFFAOYSA-N 468.884 5.090 0 40 JKAB COC(=O)c1ccc(CSc2nnc(NC(=O)Cc3coc4cc5c(cc34)CCC5)s2)cc1 2650613 USTFGYNWUSEAOY-UHFFFAOYSA-N 479.583 5.033 0 40 JKAB Cc1ccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)cc1C 2733361 HMCGUAJMTXTKGJ-UHFFFAOYSA-N 482.219 7.348 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccc(F)cc4)c(Cl)c3-c3ccc(F)cc3)n2)cc1 2733468 DNGLFRPXXRNAPV-UHFFFAOYSA-N 479.939 7.270 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2741270 QKKHQBXHFHBQOZ-GOSISDBHSA-N 484.621 6.826 0 40 JKAB Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(/C=C2\N=C(c3ccccc3)OC2=O)c1 2812764 GDSIMVWOXJAHEV-STZFKDTASA-N 468.336 6.104 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc2cc(Br)ccc2oc1=O 2951620 LBSYFDOFABKRSI-UHFFFAOYSA-N 470.706 6.254 0 40 JKAB CCN(CC)c1ccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 3188407 YJQZXLHOKHPEDS-UHFFFAOYSA-N 486.666 6.450 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3ccc(Br)cc3)cc2)cc1 3225020 WUZARJYTUNEEPI-UHFFFAOYSA-N 484.459 7.660 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1-c1cccnc1 3228767 TUZYRVSKZCJOLD-UHFFFAOYSA-N 471.630 5.986 0 40 JKAB Cc1ccc(C(=O)[C@H]2Sc3nnc(C4CCCCC4)n3N[C@H]2c2cccc(Cl)c2Cl)cc1 3245201 ICZBXBRBLFKNHE-UNMCSNQZSA-N 487.456 6.583 0 40 JKAB CCCc1ccc(O[C@H]2C(=O)c3ccc(OCc4cnn(-c5ccccc5)c4)c(C)c3O[C@@H]2C)cc1 3251540 BFWRHICQYFTULN-IIMAJNMQSA-N 482.580 6.123 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2cc(Br)ccc2Cl)c2ccccc2)c1 3275296 XEAFYWOPBWSNEE-NRFANRHFSA-N 472.766 6.256 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2CC(C)C)cc1 3286335 FOQFCIJOQGQHAI-UHFFFAOYSA-N 493.402 5.242 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 3319767 DVQCNKSXXPYIPE-UHFFFAOYSA-N 488.409 5.777 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Oc3ccccc3)c2)s1 3643668 XDPZXWMGBLONKD-QFIPXVFZSA-N 467.506 5.495 0 40 JKAB COc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1Cl 3644878 FTUZULNMZSEKMU-VWLOTQADSA-N 466.990 5.418 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1 3655362 UPKBTDOWINUKAZ-UHFFFAOYSA-N 476.370 6.976 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)NC1CCCCC1 3666194 IRCYEFOWSWAXRJ-UHFFFAOYSA-N 475.639 6.243 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccccc3CC)cc2c1 6135115 BQNQQFMRGMRWSA-UHFFFAOYSA-N 473.617 6.191 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)Nc3cccc(Cl)c3)cc2c1 6444173 FHUVRNILFZHYAF-UHFFFAOYSA-N 474.004 6.384 0 40 JKAB Clc1ccc(Cl)c(/N=c2\scc(-c3ccc(Br)cc3)n2-c2ccccc2)c1 8386773 JITMRSNGKWJQNQ-DAFNUICNSA-N 476.226 7.508 0 40 JKAB CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)c(C(C)(C)CC)c1 8439619 JREGYTPJUBOFII-UHFFFAOYSA-N 497.683 7.702 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)c1ccc(F)cc1 8590875 KDIMROYECXNTJM-UHFFFAOYSA-N 468.351 5.811 0 40 JKAB aggregator CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2sccc2-c2ccccc2)c1 8754228 GFDORXNOQXZNAT-UHFFFAOYSA-N 492.622 5.891 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1 8835268 YDIYHYARGZEDKW-UHFFFAOYSA-N 475.639 6.433 0 40 JKAB O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1cccc(I)c1 8895276 MPNWIPKNOLHJJN-UHFFFAOYSA-N 484.668 5.090 0 40 JKAB Cn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)nnc1-c1ccccc1 8896575 XCKPODGRCWCQQG-QGZVFWFLSA-N 465.629 5.075 0 40 JKAB CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2Cl)CC1 8901800 OJIUYVUBJBWNMC-UHFFFAOYSA-N 492.790 5.828 0 40 JKAB Clc1ccc(-c2noc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)n2)cc1 9245660 OWSHLFSWTTUYLD-UHFFFAOYSA-N 474.373 5.841 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(NCc4ccco4)s3)[C@H](c3ccco3)C2)cc1 9256973 RPFOCYUVQBPYNC-IBGZPJMESA-N 479.587 5.115 0 40 JKAB CCOC(=O)c1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(OC)c(OC)c4)nc32)cc1 9261270 ZLUVETOOKXXPBJ-UHFFFAOYSA-N 485.462 5.609 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 9307606 DNQNZIVHJBMGFF-UHFFFAOYSA-N 472.570 5.069 0 40 JKAB O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1ccc(Br)s1 9354745 JGUGHPOVZFGIRW-UHFFFAOYSA-N 457.374 6.679 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccc3ccccc3c2)s1)Nc1nc2ccccc2s1 9368180 JQWMLFRVBSBEBH-UHFFFAOYSA-N 477.596 5.284 0 40 JKAB Cc1cc(OCCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)ccc1Cl 9462283 WSUCWXPQDLYSDU-JLPGSUDCSA-N 476.985 5.267 0 40 JKAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9463257 VDZBCWZFLIGBEW-LJQANCHMSA-N 477.611 5.117 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)n1CCc1ccccc1 9507141 FBWGTDPFZIXOIH-KRWDZBQOSA-N 494.020 5.364 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccco2)c1C 9634593 SFZAPRRXMRDHFH-KRWDZBQOSA-N 478.574 5.072 0 40 JKAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)N[C@H]1CCCc2ccccc21 9634878 KBKHGQHBXANRBH-QHCPKHFHSA-N 488.588 5.271 0 40 JKAB CCn1c(SCC(=O)N(Cc2ccc(F)cc2)c2nc(-c3ccccc3)cs2)nnc1C1CC1 9663171 SIMNPYIYWOLJAK-UHFFFAOYSA-N 493.633 5.764 0 40 JKAB CC(C)CN(CC(C)C)C(=O)CSc1nnc(SCC(=O)N(CC(C)C)CC(C)C)s1 9666615 JIFCIVDFJLXDFI-UHFFFAOYSA-N 488.789 5.004 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2C2CCCCC2)cc1OC 9715113 BNMNMLIMIHNZIQ-UHFFFAOYSA-N 497.617 5.460 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(O[C@H](C)CC)cc2)sc2c1CCCC2 9846264 PGRQQSKZFWLMLH-CQSZACIVSA-N 460.621 5.108 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCCC4)cc3)cc2)c1 10315206 ZCWHHHCOEVDPOM-UHFFFAOYSA-N 477.630 5.342 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1 10367054 NTHGOFAFZCLOPY-UHFFFAOYSA-N 493.629 5.043 0 40 JKAB CC[C@H](CNC(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1)c1ccccc1 10440525 HVYPTVRNVBEUAN-HXUWFJFHSA-N 490.604 5.388 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(C(F)(F)F)c(C(=O)c4cccs4)cc3c2N)cc1 11691437 YNWRWZAFPVAJDU-UHFFFAOYSA-N 477.489 5.451 0 40 JKAB CCCn1c(NC(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)nc2ccccc21 12546259 SXURVXINFJMKIU-UHFFFAOYSA-N 476.001 7.391 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1cccs1 12660380 GHNHRYJACXZOME-YTCZVGIXSA-N 483.674 5.588 0 40 JKAB biogenic Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2c3c(nc4ccccc24)CC[C@@H](C)C3)cs1 12682735 NPDVMIFZDZYETL-QGZVFWFLSA-N 485.609 5.663 0 40 JKAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1cccc(NC(=O)c2cccs2)c1 12735584 GZXLUNBBCOCFHX-UHFFFAOYSA-N 471.369 5.804 0 40 JKAB CCn1c(SCC(=O)c2ccc(Br)s2)nc2scc(-c3cccs3)c2c1=O 12997826 LEQGBOJWRFQENA-UHFFFAOYSA-N 497.486 6.005 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCc3nnc(-c4ccccc4)o3)[C@@H]2c2cccs2)cc1 13108950 WQMSVEVLTHQBGU-HYBUGGRVSA-N 473.554 5.334 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 13118058 KDMZIASGFAZMJH-UHFFFAOYSA-N 475.571 5.474 0 40 JKAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)Nc1nc(-c2ccccc2)cs1 13128818 ZQBKJRSBWKCJBR-JTQLQIEISA-N 483.928 5.644 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1 13151069 GERZZVKYSGVCQL-SANMLTNESA-N 456.590 5.437 0 40 JKAB Cc1ccc2c(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)cc(-c3ccncc3)nc2c1C 13321661 HNJGYRANYAJVTD-UHFFFAOYSA-N 480.656 5.640 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 13499474 XVYMUPJACHGULJ-AHWVRZQESA-N 492.668 5.159 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(C4CCCCC4)nc(NCCNC(=O)c4ccco4)c23)C1 13510237 KNWCIYKMFWFJJN-GOSISDBHSA-N 480.678 6.325 0 40 JKAB COc1cc(C(=O)Nc2cc(C)c(O)c(-c3nc4cc(C(C)C)ccc4o3)c2)cc(OC)c1OC 13519440 OGSARKAXAPKVHE-UHFFFAOYSA-N 476.529 5.910 0 40 JKAB O=C(c1ccccc1)N1N=C(c2cc3cc4c(cc3nc2Cl)OCCO4)C[C@@H]1c1ccccc1 13598736 CMSANQMXXBJQCK-HSZRJFAPSA-N 469.928 5.651 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1Cl)c1ccccc1 13684343 KTIKPDRGXIPPJS-OAHLLOKOSA-N 487.781 5.611 0 40 JKAB O=C(Nc1ccc(OCCc2ccccc2)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 13943217 MQLVFOLAFTWDOU-UHFFFAOYSA-N 459.549 6.413 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1C[C@H]1CCCO1 13943865 YGRDVRLLCGGGEL-QUGAMOGWSA-N 477.391 6.866 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)N[C@@H](C)CCc1ccccc1 13955480 STWUHWYPCCTZSM-WRONEBCDSA-N 465.597 5.549 0 40 JKAB O=C1C[C@@H](c2ccc(OCc3ccccc3)cc2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1 15082771 TUKWLSRXTMVGKV-NRFANRHFSA-N 473.525 6.306 0 40 JKAB COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@H]4c3ccc(C(F)(F)F)cc3)sc2c1 15086044 GTNMODCMOWGXQK-IBGZPJMESA-N 490.532 5.593 0 40 JKAB CC(C)(C)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCn2ccnc2)cc1 15671129 JXFIWENYIQPYNO-QHCPKHFHSA-N 475.976 5.576 0 40 JKAB Fc1ccc(-n2nnnc2-c2cnc(Cc3c(Cl)cccc3Cl)nc2C(F)(F)F)cc1 16383772 MXQNSMBDFOYRIE-UHFFFAOYSA-N 469.229 5.175 0 40 JKAB O=C(CSc1nc(-c2cc3ccccc3oc2=O)cs1)n1c2ccccc2c2ccccc21 16525671 RPCIYDSRUSWABA-UHFFFAOYSA-N 468.559 6.457 0 40 JKAB CC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)nc1C 16741605 ZNQUGOXBLIATBU-NRFANRHFSA-N 476.529 5.773 0 40 JKAB COc1ccc(-n2c(CNc3ccc(C)cc3)nn(CC(=O)c3ccc(Cl)cc3)c2=S)cc1 16769301 IEFRLZMRXOSXFY-UHFFFAOYSA-N 479.005 5.869 0 40 JKAB Cc1ccccc1NC(=O)Cn1nc(CNc2cccc(Cl)c2C)n(-c2ccccc2)c1=S 16769475 VXVNMJAZTLGCFG-UHFFFAOYSA-N 478.021 5.924 0 40 JKAB CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCC(Cc5ccccc5)CC4)nc23)cc1 16890701 PUCPUEKABUYAJQ-UHFFFAOYSA-N 493.607 5.914 0 40 JKAB Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nn1 16992333 NOLVMBSWQOEHLN-UHFFFAOYSA-N 493.466 6.675 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(Cl)ccc2C)cc1 19856062 UTCZOGXPAFEBDB-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1 20020184 ODVGAZSRSWCKGZ-UHFFFAOYSA-N 496.482 5.280 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(OC(C)C)c3)cc2Cl)cc1 20043987 XBPGJQLAKMKGCO-UHFFFAOYSA-N 458.967 5.489 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20112038 JUADKYDLOZNOEG-IBGZPJMESA-N 487.021 5.120 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(CN2CCOCC2)cc1 20352799 DEDQFQWVPQEOGC-JXMROGBWSA-N 457.357 5.738 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)c1C 20450759 QSBQPSGFXMGMTN-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 20494438 NUXLSJANMCRONF-NRFANRHFSA-N 496.482 5.441 0 40 JKAB Cc1cccc(C(=O)Nc2ccccc2SCc2cc(=O)n3c(-c4ccccc4)csc3n2)c1 20583312 VXPKBBXLTHGCRI-UHFFFAOYSA-N 483.618 6.276 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4cccc(Cl)c4Cl)ccc32)cc1 20766069 AIGLYTRSIHLZFJ-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB Oc1c([C@@H](c2cccc(F)c2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ncnn12 22031248 MZGKKGMQMHGFJE-RUZDIDTESA-N 499.615 5.132 0 40 JKAB COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNC34CC5C[C@](C)(C3)C[C@@](C)(C5)C4)o2)c1 22108490 FDLKWVZIYBHIAC-YQXGYKTQSA-N 451.563 5.358 0 40 JKAB CCOC(=O)C1=C(C)N[C@@H]2S/C(=C\c3ccsc3)C(=O)N2[C@@H]1c1ccc(C(C)C)cc1 22536652 SSPRVRFAHMGCRP-WZKZOGJESA-N 454.617 5.253 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(-c2ccc(C)cc2)c1-c1ccc(OC)c(OC)c1 22565454 ACGSUAFIKAGWBP-UHFFFAOYSA-N 458.558 6.112 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(C)c1 22567355 RKEUDNQNTNQELE-UHFFFAOYSA-N 459.615 5.980 0 40 JKAB CSc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)s1 27027049 NCOLARICHOVXKL-OAHLLOKOSA-N 476.366 5.423 0 40 JKAB CC(C)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1 27095172 DSDDAZVMBQIMGF-RGFRMHDHSA-N 480.608 5.581 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccc(Cl)cc1Cl 27525767 YENWRCPTJLPMOV-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 32957624 LJVFUKFVCLLXHK-UHFFFAOYSA-N 492.135 7.461 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2Cl)cc(Br)c1OCc1ccc(C)cc1 34795064 XFHJRAWRVKFXFB-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB CC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)SC2=S)cc1 35039980 HLNCUYJNJQLLRE-JAIQZWGSSA-N 484.942 6.117 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1c(F)cc(F)cc1F 35196430 HRDAQGIVPWWFEX-APTYZTEPSA-N 457.451 5.527 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2Cl)S/C1=C\c1ccc(-c2c(Cl)cccc2Cl)o1 35648133 SJFBXWZRMLNKNM-MFOYZWKCSA-N 484.191 7.452 0 40 JKAB Cc1cc(C)c(NC(=O)CNC(=O)c2cc(-c3ccccc3C(F)(F)F)nc3onc(C)c23)c(C)c1 40024927 LTTDOVSRZXURNU-UHFFFAOYSA-N 496.489 5.511 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1 44845550 VCDMQRAZABUSPS-AREMUKBSSA-N 480.630 5.630 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1 59483374 RSDOHTWERWYTBY-UHFFFAOYSA-N 466.631 7.739 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\N=C(c4ccc(Cl)cc4Cl)OC3=O)cc2)cc1 59488296 HBLHSKQBFOWURW-MTJSOVHGSA-N 488.348 5.414 0 40 JKAB CC(C)n1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc2c(c1)OCCCO2 64987272 WRXBCAJGIBTBGW-UHFFFAOYSA-N 458.971 5.072 0 40 JKAB CCOc1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)cc1Cl 67206614 ZPOPHFATYAZAGX-UHFFFAOYSA-N 495.988 5.422 0 40 JKAB CC(C)c1ccccc1NC(=O)Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O 67289360 QRNJMIIMMNKXDA-UHFFFAOYSA-N 493.361 5.090 0 40 JKAB COc1ccccc1-c1sc(=S)n2c3ccccc3c(=O)n(Cc3cc(C)ccc3C)c12 67334612 XMAQEHNMIUOEKT-UHFFFAOYSA-N 458.608 6.386 0 40 JKAB CCCN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 72214777 YGSUUKVVXVGOQZ-JOCHJYFZSA-N 473.639 5.457 0 40 JKAB Oc1c(Br)cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1Br 95241506 DZYXOQSNRAAMJH-UHFFFAOYSA-N 470.164 6.641 0 40 JKAB Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2ON1c1ccccc1 96298256 RBBCIPDUDXIEHR-BDTNDASRSA-N 452.432 5.065 0 40 JKAB CC/C(=C(/c1ccc(OCC(N)=O)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1 96922385 CFFZVWPQYGJXPB-IMVLJIQESA-N 457.570 5.871 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCc2cn3cccc(C)c3n2)cc1 97653181 DZKIIZTVYAZZMZ-UUYOSTAYSA-N 482.565 5.357 0 40 JKAB Clc1ccc(-c2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C=C(c2ccc(Br)cc2)N3)cc1 100898650 PJTCWTVIOXODAM-OAQYLSRUSA-N 498.211 7.070 0 40 JKAB COc1cc([C@@H]2CC3=Nc4ncnn4[C@H](c4ccccc4Cl)C3=C(O)C2)cc(OC)c1OC 102678618 CVJGGAXOYBJTHP-MCMMXHMISA-N 466.925 5.023 0 40 JKAB OC1=C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2cc(F)cc(F)c2)C[C@H](c2cccs2)C1 102708583 WMXCIPKMYKPOAK-HUTHGQBESA-N 452.408 5.702 0 40 JKAB OC1=C2C(=Nc3ccccc3N[C@H]2c2ccccc2)C[C@@H](c2ccccc2OCc2ccccc2)C1 104155464 XQDVTMGVSSIBDN-QNLPTKCRSA-N 472.588 7.895 0 40 JKAB COc1ccc([C@H]2Nc3cc(C(=O)c4ccccc4)ccc3N=C3CC(C)(C)CC(O)=C32)cc1OC 104171599 HHKYBMFEFWEGPP-MUUNZHRXSA-N 482.580 6.806 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccccc3)o2)C(=O)N1Cc1ccc(Cl)cc1Cl 106699076 RLEWZZYPONESCH-WQRHYEAKSA-N 462.379 6.974 0 40 JKAB COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCc1c(F)cccc1Cl 106702443 ZIUWDFYDSCALLB-CFRMEGHHSA-N 497.975 6.612 0 40 JKAB Cc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1C 106937602 AHWVRBXMXAHJKZ-UMFSSWHCSA-N 461.949 5.591 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 222485859 UOCCNSVBVATVSF-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 222845577 LWBUPMCYQXRRGX-QFIPXVFZSA-N 497.488 5.567 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 222947224 PXHBFPIORCKBRD-MRXNPFEDSA-N 467.462 5.808 0 40 JKAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl)c1ccc2c(c1)CCCC2 223071053 NKDKCTXVMHOOEL-RUZDIDTESA-N 489.081 5.521 0 40 JKAB CC[C@@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccc2c(c1)CCCC2 223103945 IIBMQGXWDYAHLX-RUZDIDTESA-N 459.461 6.352 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 223190075 YPLMJLLYXJWJTL-UXHICEINSA-N 487.482 5.837 0 40 JKAB Cc1cccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(=O)(=O)c2ccccc2)c1 223312122 VKUBEGTZRRHBPO-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 223429519 CZYOTGFQFGQABT-WNCULLNHSA-N 474.670 5.642 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223617884 RKEKODOQDAONQF-QFIPXVFZSA-N 475.029 5.066 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223679514 JOMKDECCSSPYJB-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Cl)cc1 223735617 DLXCMUVIKZGVRI-LJQANCHMSA-N 481.058 5.267 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223963119 OETIUQPUACSESA-SVBPBHIXSA-N 496.640 5.079 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)cc1C 224054349 RALVDAAQSNWQAX-UHFFFAOYSA-N 450.560 5.388 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(CC)cc3)o2)cc1 224348418 FCXJGTWVRAEULW-SVBPBHIXSA-N 469.610 6.480 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(C)c1 224528194 KMVUTBFYADBJIS-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2C)cc1 224687954 KREWLSJRKXGYBC-IZZNHLLZSA-N 454.599 6.181 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(C)n3C)cc2)cc1 224733421 ZYZYJXBLNHOITQ-UIOOFZCWSA-N 470.598 5.707 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2cc(C)cc(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224733587 AMDGASACNHNDRG-HSZRJFAPSA-N 466.691 5.711 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 224806691 RVTDVBAEOWKZAB-NRFANRHFSA-N 493.431 5.234 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 225225845 KWJWAGBLGURUQI-QHCPKHFHSA-N 461.071 5.524 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 225246331 IHKRYEYCWMSIBS-NRFANRHFSA-N 451.394 5.014 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 225333092 PZNLTAIXUYCWFR-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225345947 VWRRXHXFMFJRKX-UONOGXRCSA-N 490.258 6.175 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 225365953 VAXPNWAHWFLRHF-HKBQPEDESA-N 498.711 6.607 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 225386695 PDHGAJJAQXVWCE-HSZRJFAPSA-N 477.070 5.555 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 225494961 DLEOJWZYENLMSS-XXBNENTESA-N 461.071 5.604 0 40 JKAB Cc1cc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)ccc1N1CCCC1=O 225535244 ZRXOLZQRQINUOU-UHFFFAOYSA-N 463.578 5.327 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1 225557421 DPCPXHYKTVVVOT-NSOVKSMOSA-N 496.636 5.905 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc(OC)c(C)c1 225638079 HNFHAJCZEIKQMM-NRFANRHFSA-N 472.994 5.339 0 40 JKAB O=C(c1snnc1-c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225771196 OSXZEITUOLEZCU-UHFFFAOYSA-N 475.017 5.406 0 40 JKAB S=C(NCc1nc(-c2ccccc2Cl)no1)Nc1ccc(CSc2ccccc2)cc1 225819059 AQYNKNZSNQQIRL-UHFFFAOYSA-N 467.019 6.169 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCC[C@@H](C)C2)nc(NC(=S)N[C@H](C)c2ccccc2)n1 225960425 NQSLPSZARGSIHM-HSALFYBXSA-N 452.672 5.139 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 230430284 MSPAROZJDWFINM-GFQSEFKGSA-N 491.377 5.771 0 40 JKAB CCCCOc1ccc(-c2nc3sc(=Cc4ccc(-c5cccc(Cl)c5)o4)c(=O)n3n2)cc1 254821888 OETYELPYBOQCQY-UHFFFAOYSA-N 477.973 5.458 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CC2CC2)C1 257245237 IOQLFXDKWMLWPU-MHZLTWQESA-N 469.025 5.176 0 40 JKAB COc1cccc(-c2cc(-c3cc(C)cc(C)c3OCC(=O)O)nn2-c2ccc(Cl)cc2)c1OC 257309877 UCTAKDSLABJTNP-UHFFFAOYSA-N 492.959 5.957 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCc3cccc(C(=O)O)c3)n2)cc1OC 408547824 NLUOVVPMOCWVOL-UHFFFAOYSA-N 450.438 5.170 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccccc1F 408551507 LHQQMXPVIKZIPA-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB CCc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(Cl)c3)cc3cc(Cl)ccc32)cc1 408579466 NQZBFTCJYJKWPR-UHFFFAOYSA-N 495.366 5.472 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1C(F)(F)F)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408670059 XVHMHXMZYJLCQA-LMHXZZLNSA-N 488.292 5.803 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)C(=O)[C@@H]2C1 408679702 GYTFQGPKDBHOGD-ISKFKSNPSA-N 479.536 5.037 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408682897 KGNGVHPYMNNAKQ-FSPWUOQZSA-N 479.791 5.625 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc(Cl)cc2)nc1-c1cccc(Cl)c1 408696115 WHVVKGRIEQBVJR-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1 408696315 ZRCRKQZAAQUORB-UHFFFAOYSA-N 478.166 6.800 0 40 JKAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC 408767614 NBMQCSCRTKQWTM-DUBROFONSA-N 477.424 5.409 0 40 JKAB COc1cc(OC)c(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)cc1Br 408805706 CCZBQOUJRHQUHP-UHFFFAOYSA-N 468.780 5.191 0 40 JKAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=C3SC=C(c4ccc(C)cc4)N32)ccc1C 408991197 POAUSPWZRWKGIG-HHHXNRCGSA-N 481.621 6.683 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C1=O 409100224 TXLJIZUBRFACMV-CAOOACKPSA-N 487.202 6.391 0 40 JKAB Cc1cc(C)c(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 409122058 WYFJRDXLSSPOFT-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB O=C(CCC(=O)OC(c1ccccc1)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 409180192 PXCXFYZMSOHXCD-UHFFFAOYSA-N 461.867 6.410 0 40 JKAB COc1ccc(C(=O)[C@@H](OC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2)cc1 409181602 DDHOECVAHHIUOH-NDEPHWFRSA-N 479.557 6.753 0 40 JKAB CCCOc1c(Br)cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OCC 409210884 LJSKWFUWQBBOHD-HKWRFOASSA-N 490.419 5.916 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 409351920 XNJPZYQALSBPKZ-HYARGMPZSA-N 494.956 5.607 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2C)c(C)c1 409412579 XXYFVAXUDGISMT-UHFFFAOYSA-N 491.382 5.567 0 40 JKAB O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)N1CCC(n2c(O)nc3ccccc32)CC1 514571708 KOAGLNBQRKHASZ-POXNRCKMSA-N 478.596 5.386 0 40 JKAB CC1(C)Oc2c(Br)ccc(F)c2[C@H]2O[C@@H](CCc3ccccc3)[C@@H](C(=O)O)C[C@@H]21 585264722 KMCSXEIRHRYMLL-OFVDUGFESA-N 463.343 5.539 0 40 JKAB CCCc1ccc(OCCCc2nc(-c3ccc(Cl)cc3OCC)ccc2C(=O)O)cc1 585265773 RETXWBFLYNBODX-UHFFFAOYSA-N 453.966 6.463 0 40 JKAB CN1CCCCCCCN(C(=O)c2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584022 IAGGDPKQXHDWSI-RSXGOPAZSA-N 483.052 6.209 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc(Cl)c3Cl)n2)cc1 646614 HABGNMFIIHQFFL-UHFFFAOYSA-N 488.318 6.209 0 40 JKAB CSc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 659129 APSXEALPWLXONI-LIRRHRJNSA-N 476.480 5.246 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccs3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 884660 HXYKCNYCDHYCPM-IBGZPJMESA-N 461.656 5.844 0 40 JKAB CCOc1ccc(NC(=S)N(CCc2ccccc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 920188 MHBZCGXBJKFMKY-UHFFFAOYSA-N 487.625 5.377 0 40 JKAB CCN(C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)c1nc(-c2ccc(F)cc2)cs1 932830 OWWDGAJYEMLPRS-UHFFFAOYSA-N 462.575 6.325 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1cc(OC)ccc1OC 1340144 XEQDFCYEFMVADL-UHFFFAOYSA-N 495.630 5.026 0 40 JKAB Cc1cc(Oc2coc3cc(O[C@H](C)C(=O)OC4CCCCC4)ccc3c2=O)cc(C)c1Cl 1775204 BMTSYEPMLSXNJX-QGZVFWFLSA-N 470.949 6.499 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 2055631 PSPVSPQNCIIMOA-UHFFFAOYSA-N 484.787 6.340 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(OCC)c3)nc3ccccc23)sc2c1CCC2 2105848 KOCPJPRMNYUDSM-UHFFFAOYSA-N 486.593 6.280 0 40 JKAB CCCCCNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12 2108162 BEQHDBXVIHNSKZ-UHFFFAOYSA-N 453.424 6.882 0 40 JKAB CCCOc1ccc2nc(NC(=O)c3cc(Br)c(Br)s3)sc2c1 2127239 DIXMEAQRHQYZLS-UHFFFAOYSA-N 476.215 5.924 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2cc(C)cc(C)c2C)cc1 2193870 DIDWPKUGQKMBHE-UHFFFAOYSA-N 456.586 6.247 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1OC 2198833 JYGUDTOIQGSECN-FQEVSTJZSA-N 497.960 5.017 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)Nc3cccc4ccccc34)c3nc4ccccc4nc32)cc1OC 2290639 DULWHIOXSDVMQP-UHFFFAOYSA-N 489.535 5.579 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)C[C@H](c2ccccc2)N3)cc1 2368217 LVJRANFEAOFRDV-PKTZIBPZSA-N 473.964 5.268 0 40 JKAB O=c1/c(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2nc(-c3cccc(Cl)c3)nn12 2386179 BONZQDWYXFQUIN-ZDLGFXPLSA-N 474.756 5.586 0 40 JKAB CSc1nc(SCCCc2ccccc2)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 2405415 GAWVUIMWYAFXSH-UHFFFAOYSA-N 479.740 7.374 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)ccc1OCCC(C)C 2428499 MEYNNALSSGMPQD-FNZWTVRRSA-N 491.584 5.259 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccccc2Cl)cc1 2447269 WLCBPNIDFRMNEW-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB CCc1cc([C@H](c2ccc(Cl)cc2)N2CCC(C)CC2)c(NC(=O)c2ccccc2)s1 2551857 YJCPOIKQMMUAPN-DEOSSOPVSA-N 453.051 7.038 0 40 JKAB CCc1c(C)sc2nc(SCC(=O)Nc3c(C)cccc3C)n(-c3cc(C)ccc3C)c(=O)c12 2637655 UMSUOZCHJQPTAH-UHFFFAOYSA-N 491.682 6.283 0 40 JKAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c1C 2639937 BKCDTGHZUGTMFY-UHFFFAOYSA-N 470.573 5.384 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N[C@@H](C)C(C)C)nnc1-c1ccc(C(C)(C)C)cc1 2643016 KXQMTGWWMNTQSQ-IBGZPJMESA-N 450.652 5.793 0 40 JKAB Cc1ccc(C)c(Cn2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c3cc(F)ccc32)c1 2692090 JPQPGHGRUOETFW-UHFFFAOYSA-N 455.938 5.292 0 40 JKAB FC(F)(F)[C@@H]1C[C@@H](c2ccc(Cl)cc2)Nc2cc(-c3nc4c5ccccc5ncn4n3)nn21 2731443 HVCZNVWJFOGSFL-WMZOPIPTSA-N 469.858 5.455 0 40 JKAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(Cl)cc1 2890290 MLMPJGYIKGOYMP-NRFANRHFSA-N 459.373 5.377 0 40 JKAB O=C(COC(=O)Cc1ccc(-c2ccccc2)cc1)Nc1ccc(OCc2ccccc2)cc1 3219552 DLPMSWXHHTXQLS-UHFFFAOYSA-N 451.522 5.657 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)c3ccc(Br)s3)cc12 3227638 QWUHQTPBMMNHLH-UHFFFAOYSA-N 495.807 5.913 0 40 JKAB COc1ccc(-n2c(Sc3ncnc4sc(C)c(C)c34)nc3ccccc3c2=O)cc1Cl 3305372 UJQNNKRQAIXQHT-UHFFFAOYSA-N 481.002 5.820 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3cc(Cl)ccc3Cl)cc2)cc1 3316064 KRKCDGZQHRWCCM-UHFFFAOYSA-N 497.425 5.534 0 40 JKAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1ccc(-c2cccc(C(F)(F)F)c2)o1 3376936 XCEBRTMLLTYADJ-UHFFFAOYSA-N 454.400 5.918 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(Cl)cccc2Cl)c1 3391907 MCNBXFAKMIMFKD-UHFFFAOYSA-N 450.771 5.034 0 40 JKAB Cc1cc2oc(=O)cc(COC(=O)CSc3nnc(NC4CCCCC4)s3)c2cc1Cl 3436607 QKTPSUMNTWSBJM-UHFFFAOYSA-N 480.011 5.186 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1ccc(I)cc1 4426555 STBAWBVGXMHQBI-UHFFFAOYSA-N 488.712 6.314 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@H](C(C)(C)C)C4)cc1 6023356 SGRSJJOIUWFFAM-FQEVSTJZSA-N 489.681 7.835 0 40 JKAB Clc1ccc(N2N=C(c3ccc(Br)cc3)C[C@H]2c2cccs2)c(Cl)c1 8397964 HGGRWXSSCWIOAI-SFHVURJKSA-N 452.204 7.173 0 40 JKAB O=C1[C@H](Oc2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)N1c1cccc(C(F)(F)F)c1 8430544 XFMPQJNEXNNEOX-LEWJYISDSA-N 461.823 5.623 0 40 JKAB CCCCCCN(CCCCCC)C[C@@H](O)c1cc(-c2ccccc2)nc2cc(Cl)ccc12 8614499 PLZLIONALBGTMH-GDLZYMKVSA-N 467.097 8.051 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1 8833102 ARHRJRFMJXVWFZ-XBXARRHUSA-N 495.771 6.131 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@H](C)n1cnc2sc(C)c(-c3ccc(Cl)cc3)c2c1=O 8894947 TVTKBBAKYWQAKA-HNNXBMFYSA-N 466.006 6.157 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1NC(=O)c1ccco1 8900761 ZJKCVGXHQKCKPS-RMKNXTFCSA-N 497.334 6.759 0 40 JKAB Cc1c(C)c2ccc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4[C@H]3c3ccc(Cl)cc3)cc2oc1=O 8918062 RQAOWPXMYCUDAF-AQHOXQCLSA-N 496.003 5.337 0 40 JKAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1)c1ccccc1F 9119542 JQSNHWZCIFFHLI-UHFFFAOYSA-N 454.523 5.045 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cccc(Cl)c1 9142404 WETOBWDFOHDBNU-RMKNXTFCSA-N 451.762 6.433 0 40 JKAB COc1ccccc1-c1noc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)n1 9185039 ZFJVJAXVHCLOAW-UHFFFAOYSA-N 493.951 6.078 0 40 JKAB O=C1N(c2ccccc2)C(=O)C2(Cc3c(Cl)cccc3N3CCC[C@@H]32)C(=O)N1c1ccccc1 9187182 TYJRMAUSIZWVSE-HSZRJFAPSA-N 471.944 5.051 0 40 JKAB CSc1ccc([C@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1 9243769 GVNQYFGTTJHUNB-DEOSSOPVSA-N 476.989 5.606 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccc(C)cc1 9261181 VBQIBTJCBHQXJV-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB COc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc(OC)c1OC 9281535 WBAGRGLGSXXMLI-NBGIEHNGSA-N 450.922 5.608 0 40 JKAB CC(C)(C)c1cc(/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)cc(C(C)(C)C)c1O 9282124 XXXCNTNRJPRIJD-ZUZQRIQNSA-N 459.615 5.170 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1 9307658 SZKRCELAIYXALA-UHFFFAOYSA-N 499.423 6.371 0 40 JKAB COc1cccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2-c2ccc(Cl)cc2)c1 9309516 RCYJDDKQXIHONU-UHFFFAOYSA-N 476.816 7.195 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)c(OC)c1 9345900 QYPYEBUHZCNRGT-CLJLJLNGSA-N 498.608 5.886 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3C)s2)cc1 9364846 KTEJTGPUVDRISC-UHFFFAOYSA-N 470.620 5.317 0 40 JKAB O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1ccc2ncsc2c1 9391416 SMPIKXKGAUSBHR-UHFFFAOYSA-N 463.325 5.277 0 40 JKAB COc1ccc(CCNCC[C@H](Cc2ccccc2Cl)[C@@H]2CCOC(C)(C)C2)cc1OC 9410367 IOHBCDZCJJMTLK-FYYLOGMGSA-N 460.058 5.944 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)o4)=NN32)cc1 9424618 PBPXOSNSMKZQLG-DHLKQENFSA-N 481.390 6.772 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccco1)c1c(ncn3nc(-c4ccco4)nc13)O2 9451806 PIXQLCJXHXGRRM-LJQANCHMSA-N 470.876 5.411 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)N(C)C)c3ccccc3)n2-c2ccccc2F)cc1 9468986 QGJGLROUFLDBTO-QFIPXVFZSA-N 462.550 5.004 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9469266 WRVUMDHUIYUQBF-QHCPKHFHSA-N 498.608 5.161 0 40 JKAB COc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)cc1OC 9489945 AZPIMZRPRUPPJH-DNVCBOLYSA-N 480.874 5.466 0 40 JKAB COc1ccc(NC(=O)[C@H](Sc2nc(-c3ccccc3)n[nH]2)c2ccccc2)cc1Cl 9495294 DRQMFRLKNKNPFP-HXUWFJFHSA-N 450.951 5.606 0 40 JKAB COc1ccc(Cc2nnc(S[C@@H](C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)o2)cc1 9516361 LVDCFJXQVIUYKG-XMMPIXPASA-N 459.571 5.758 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S[C@@H]2CCOC2=O)n1-c1ccc(Oc2ccccc2)cc1 9545016 RYYAMDODBHKGCU-JOCHJYFZSA-N 493.972 5.796 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2ccc(Cl)c(Cl)c2)cc1 9599318 DEVMWMXKVVHXOW-UHFFFAOYSA-N 474.457 6.925 0 40 JKAB CC1(C)N=C(SCC(=O)Nc2ccc(Cl)c(Cl)c2)C(c2ccc(Br)cc2)=N1 9599332 KYBGXRVJGOJRAO-UHFFFAOYSA-N 485.234 6.065 0 40 JKAB CCCCOCCCNC(=O)C1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 9601233 XZTHPFQOBNBRON-UHFFFAOYSA-N 460.703 5.522 0 40 JKAB COc1ccc([C@H]2CCCCCN2C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 9669597 VREWIPXYCIAOOX-XMMPIXPASA-N 454.998 5.345 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccccc1Br 9704157 RAVFGTIIDLXYRM-UHFFFAOYSA-N 468.351 5.929 0 40 JKAB O=C(c1ccc(F)cc1)n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1 9847090 GQUOLWKATBVPCW-UHFFFAOYSA-N 470.335 5.637 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1 9883420 PSORFEWOKDPPCY-UHFFFAOYSA-N 495.526 5.500 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1 9972117 UOYZAIHLADRBCB-UHFFFAOYSA-N 457.489 6.256 0 40 JKAB COc1ccc(-n2c(SCC(=O)NCCC3=CCCCC3)nnc2-c2ccccc2)cc1OC 9983755 UGKNLEPUAPOPDU-UHFFFAOYSA-N 478.618 5.050 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3Cl)nc2c1 10040441 SEBIVEYSMIYKKG-UHFFFAOYSA-N 479.945 5.566 0 40 JKAB Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Br)cc2)c1C 10119452 YTRZCKKEXKFLDD-UHFFFAOYSA-N 485.403 5.070 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)/C=C/c4ccc(OC)cc4)cc3)nc2c1 10119785 SQICZCZUZUSDRF-AWNIVKPZSA-N 477.358 6.480 0 40 JKAB COc1ccc(CSc2nnc(S[C@H](C(=O)NC3CC3)c3ccc(F)cc3)s2)cc1 10189420 UCLMSFPUBGGAMP-SFHVURJKSA-N 461.609 5.090 0 40 JKAB Cc1cc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)ccc1Br 10314412 YIEBBHBLFQWSHI-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)cs1 11036709 ZMWZUBAZQLBFKA-PGRDOPGGSA-N 482.993 5.227 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)o2)cc1 11758392 RZLHZQKNLZCVHK-UHFFFAOYSA-N 455.264 5.302 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3nc4ccc(C)cc4s3)nc3c(c2=O)SCC3)c1 12140569 YLCUHXIDUJNDOI-UHFFFAOYSA-N 494.667 5.146 0 40 JKAB CCOc1ccc2nc(N(Cc3ccccc3)C(=O)Nc3ccc(Cl)c(Cl)c3)sc2c1 12529500 AGKWYJFWVCMHFC-UHFFFAOYSA-N 472.397 7.241 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccccc1-c1ccccc1 12621102 BRDPWIOUSGHCGC-UHFFFAOYSA-N 491.469 6.307 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2Cl)cc1OC 13026342 QKKOJMZUAFCIDO-XMMPIXPASA-N 482.964 5.397 0 40 JKAB CC[C@@H](C)c1ccc(N2C(=S)N[C@H](c3cccc(OC)c3OC)C(C(=O)N(CC)CC)=C2C)cc1 13040993 CZAUPNRAXKVTJQ-IQGLISFBSA-N 495.689 5.796 0 40 JKAB C[C@@H](OC(=O)Cc1cccc2ccccc12)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13095171 VKVFXXQXIIMZJY-CQSZACIVSA-N 452.482 5.354 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)n2)cc1 13114309 DKPAWAUAEXVRRF-UHFFFAOYSA-N 466.994 6.307 0 40 JKAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13382226 VIEMNMPFLTVGHR-UHFFFAOYSA-N 461.414 5.089 0 40 JKAB Cc1ccc(C)c(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13498202 SYBIFDBWOBCPRT-SANMLTNESA-N 464.606 5.880 0 40 JKAB Cc1cccc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 13500474 FIPACTGCHFCOFR-AREMUKBSSA-N 498.656 5.332 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)c1ccccn1 13502130 ASXIHJYEPYWQAE-VWLOTQADSA-N 463.528 5.192 0 40 JKAB CCCn1c(/C=C(\OC(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2)nc2ccccc21 13590335 HPHRKTNBNXZLRQ-KQWNVCNZSA-N 451.353 7.108 0 40 JKAB CCCCCCc1cc2cc(-c3nc(-c4ccc(Br)cc4)cs3)c(=O)oc2cc1O 13756300 VBFZQOSZXNPSII-UHFFFAOYSA-N 484.415 7.174 0 40 JKAB CC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 13936120 JWXJVVNWOQKKDA-UHFFFAOYSA-N 459.980 5.152 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc(Cl)ccc1OC 14084693 YDYJLEQIWKGIQJ-UHFFFAOYSA-N 481.803 5.120 0 40 JKAB CC(C)CCCCCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2ccccc2c1=O 14356707 XHPDTAMKRKEXCO-UHFFFAOYSA-N 486.081 6.065 0 40 JKAB CC(/C=C1\S[C@@]2(NC1=O)Oc1ccccc1[C@@H]1CC(c3ccccc3)=NN12)=C\c1ccccc1 14904589 GFHBDGMTSVGDQD-JDUZTGHUSA-N 465.578 5.692 0 40 JKAB O=C(c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O)N(Cc1ccccc1)c1ccccc1 15883345 ISRNKQQXGFSBPH-UHFFFAOYSA-N 463.512 5.431 0 40 JKAB CCCOc1ccc(OCCSc2nnc(-c3ccc(OC)cc3)n2CCc2ccccc2)cc1 16044834 IRNBEOBQPQQYRJ-UHFFFAOYSA-N 489.641 6.156 0 40 JKAB COc1ccc([C@H](CC(=O)c2ccc(Br)cc2)Sc2ccccc2N)cc1OC 16227228 DLFQCPHXXJCSDT-QHCPKHFHSA-N 472.404 6.155 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 16310982 KUPHPYOHBIVSEP-UHFFFAOYSA-N 489.062 5.137 0 40 JKAB Fc1ccc(CSc2nncn2NCc2ccccc2OCc2ccc(Cl)cc2Cl)cc1 16449800 YFWFKNGVMAHNNU-UHFFFAOYSA-N 489.403 6.339 0 40 JKAB O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccc(-c2cc3ccccc3oc2=O)c1 16524012 CDIFGSGQXUKVMW-UHFFFAOYSA-N 458.477 5.446 0 40 JKAB Cc1cc(C)cc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(Cl)c3)no2)c1 16846509 CDNIDTUWBIBDQL-UHFFFAOYSA-N 459.980 5.560 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)c(Cl)c1 16846660 QMUPBHNMFBWCMI-UHFFFAOYSA-N 455.992 5.355 0 40 JKAB O=c1[nH]c2cc(Cl)ccc2c(-c2ccccc2Cl)c1Sc1nc(O)cc(-c2ccccc2)n1 17197739 GVMSHGCBSRWQAO-UHFFFAOYSA-N 492.387 6.816 0 40 JKAB CCOc1cc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)cc(OCC)c1OCC 17307149 JSPMLQZNMSLIAL-UHFFFAOYSA-N 456.564 5.576 0 40 JKAB CCCc1nc2ccc(Cc3ccc4nc(CCC)c(CC)c(C(=O)O)c4c3)cc2c(C(=O)O)c1CC 19143315 NOTMYSSLSXCXSU-UHFFFAOYSA-N 498.623 6.800 0 40 JKAB CC(C)(C)OC(=O)Nc1cccc(C(=O)OCc2nnc(-c3ccc(Br)s3)o2)c1 19356326 XXXBXUHSWKQCFG-UHFFFAOYSA-N 480.340 5.265 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19868024 SWNJDPUJSLQODK-UHFFFAOYSA-N 499.032 5.100 0 40 JKAB Clc1ccc(OCc2nnc(SCc3nnc(-c4ccc(Cl)cc4Cl)o3)o2)cc1 19929116 YOHRJJCCZSGKAJ-UHFFFAOYSA-N 469.737 5.951 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 20106234 VVKXCBGTEOCGGC-NGOKVRLYSA-N 474.626 5.393 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20452775 SXNIMAVBKDZTMF-QHCPKHFHSA-N 487.021 5.120 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(C)cc2)cc1Cl 20766129 YGDPFVUEBWBYBX-UHFFFAOYSA-N 470.978 5.051 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)COc4ccc(Cl)cc4Cl)c3)oc2cc1C 21578873 ITBQMNGHTIIVRP-UHFFFAOYSA-N 455.341 6.744 0 40 JKAB CC(C)c1ccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1 22274310 HCCBMRIRNFHXMG-UHFFFAOYSA-N 487.419 5.407 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@H](C)c3ccc(C)cc3C)c2)cc1 22532077 RARGZJNSICQQKO-GOSISDBHSA-N 456.995 5.557 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(C)c(O)c(-c2nc3ccccc3o2)c1 22579781 ZNWCMCMMLUAXJE-UHFFFAOYSA-N 467.934 5.298 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1cccc2c(O)cccc12 22740544 XBPJXIOCBHZWSQ-ACCUITESSA-N 483.376 6.639 0 40 JKAB CCCOc1cccc(C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc(C(=O)OCC)cc2)c1 22743709 MSKCUCCRMBDCFT-UHFFFAOYSA-N 486.395 6.806 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(Br)cc2I)cc1 22746063 QGSFAWVHQOKEOO-LBPRGKRZSA-N 488.163 5.585 0 40 JKAB CC(C)OCCCn1c(SCC(=O)N2CCC[C@@H]3CCCC[C@H]32)nc2cc(Cl)ccc2c1=O 24838806 OMWWTAFETWIIIC-PGRDOPGGSA-N 492.085 5.138 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccc(F)cc5)cn4c2C(=O)Nc2ccc(C)cc2)CCCC3)cc1 27299666 OFMDFUZHXVPQLY-UHFFFAOYSA-N 493.582 7.120 0 40 JKAB O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1)c1cc(-c2ccc(Br)cc2)on1 28287240 ABANUBPXXVRJNW-NRFANRHFSA-N 488.813 5.715 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 30860054 ROJHXAQASPZUHQ-SFHVURJKSA-N 487.021 5.647 0 40 JKAB CCc1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1 32116635 KLQGJCDTXPKFKC-UHFFFAOYSA-N 459.571 5.566 0 40 JKAB CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)N(c2ccccc2)c2ccccc2)n1C 32579371 YHZQQOTWQUZPJE-VWLOTQADSA-N 499.640 5.399 0 40 JKAB O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(C(F)(F)F)cc1 32999888 ZLPDPSRWEWKIEP-UHFFFAOYSA-N 452.354 6.229 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCc2c(F)cccc2Cl)c1 33750915 FAIAEZGXAODNMY-OAQYLSRUSA-N 458.942 5.826 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 33773889 WEXBTNHBMIADGA-PUZWTLIVSA-N 475.050 6.793 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cc(Cl)ccc2C)cc1OCC 33851118 HZYFBZNQHSSMIY-UHFFFAOYSA-N 473.738 5.693 0 40 JKAB CCc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S 35039971 KMRGOKYLEAPRCE-NDENLUEZSA-N 470.959 6.476 0 40 JKAB O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O)c1ccccc1 36633817 MTSRLLGLSWCDRC-UPVQGACJSA-N 473.985 5.762 0 40 JKAB COc1cc(NC(=O)c2ccco2)c(C(=O)O[C@H](C)c2nc3ccccc3n2C(F)F)cc1OC 39975761 LVYWDWYPNWKIKE-CYBMUJFWSA-N 485.443 5.212 0 40 JKAB CC(=O)Nc1cccc(CN2C(=O)[C@H](Oc3ccccc3F)[C@@H]2c2cccc(Br)c2)c1 48288561 VSOCXDFSNFPLNY-XZOQPEGZSA-N 483.337 5.078 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)cc1C 59109409 LIVHJMGUILNDMW-UHFFFAOYSA-N 453.258 5.404 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1cccc2c(Cl)c(C(=O)NC(C)(C)C)sc12 59294158 FDXMJUZZWBXQJP-UHFFFAOYSA-N 465.402 6.062 0 40 JKAB CCN(C(=O)Cc1ccc(NC(=O)CCc2c(C)nn(CC(C)C)c2C)cc1)c1ccccc1 59339440 FEWPDLAIRYEOBR-UHFFFAOYSA-N 460.622 5.323 0 40 JKAB CCN(CC)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2 62569512 ZCAARQWDKGRMKG-UHFFFAOYSA-N 499.826 5.354 0 40 JKAB O=c1c2sccc2nc(SCc2cc(F)ccc2F)n1-c1ccc(Br)cc1 71327550 LLLZEAVTRTVVEN-UHFFFAOYSA-N 465.344 5.780 0 40 JKAB Cc1occc1-c1nnc(SCc2csc(-c3cccs3)n2)n1Cc1ccccc1 89544258 AEKABYVQOYAQIZ-UHFFFAOYSA-N 450.614 6.372 0 40 JKAB CC(C)Oc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)c1 96114623 LRPSXAABSXIZNF-LJQANCHMSA-N 458.466 5.099 0 40 JKAB biogenic COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2ccc(C)cc2)[C@H]3c2ccc(OC)cc2)cc1 96400832 YQWVHAXUEHLAOI-PSIACZAPSA-N 466.581 6.449 0 40 JKAB O=S(=O)(Nc1ccc(Br)c(F)c1)c1ccc(Br)c(C(F)(F)F)c1 98072915 ODGYDCOMARNWQP-UHFFFAOYSA-N 477.071 5.170 0 40 JKAB Clc1ccc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C=C(c2ccc(Br)cc2)N3)cc1 100890959 GZFVJPMEWDYZPJ-NRFANRHFSA-N 498.211 7.070 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C2\NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cs1 101448047 GFMRTIFSFRLLEL-MTJSOVHGSA-N 497.045 5.867 0 40 JKAB C[C@H](NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)[C@@H]1C[C@@H]2CC[C@@H]1C2 103124719 XGUCSWIMCGMIPP-XLSPSMHOSA-N 485.719 5.485 0 40 JKAB CCCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(CCc2ccccc2)n1 103298806 NPRRRKXWIFDPMQ-UHFFFAOYSA-N 486.568 5.964 0 40 JKAB OC1=C2C(=Nc3ccccc3N[C@H]2c2ccccc2)C[C@H](c2ccccc2OCc2ccccc2)C1 104155460 XQDVTMGVSSIBDN-BNHRFMORSA-N 472.588 7.895 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)C1=O 205692925 NFZGHMZERSFGAW-GIJQJNRQSA-N 466.342 5.172 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 222567626 RLPBGFALDKTAAN-FDDCHVKYSA-N 495.516 5.991 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 222769651 NANHNGSFQBJJIR-KRWDZBQOSA-N 489.830 5.923 0 40 JKAB CC(C)C(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223059255 SLWXKPUDONATEX-RUZDIDTESA-N 483.439 5.906 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223066511 OUAYASRGDDAPTI-NDEPHWFRSA-N 490.669 5.721 0 40 JKAB O=C(NCc1ccco1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223071623 YYBXAXFRRWQMBX-HHHXNRCGSA-N 486.999 5.432 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 223077842 PZKGHLQKUDFMOT-IAGOWNOFSA-N 451.007 5.044 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC(C)(C)C)cc1OCC 223170533 XIYRRBJYRVZUPG-HSZRJFAPSA-N 468.638 5.139 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 223180034 VUBQPQOLBXJYSQ-SANMLTNESA-N 460.643 5.004 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 223313676 AJXZMKJXXUYRMP-FNZWTVRRSA-N 481.011 5.576 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 223315982 QOXTZQOKHCZHMZ-QFIPXVFZSA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C)cc1 223346661 YAUUPODOVIVVDC-SVEHJYQDSA-N 470.657 5.791 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)ccc2C)c1 223426970 SLAMXJDOXOEEHH-OAQYLSRUSA-N 450.604 5.521 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 223797076 ZQHUYALXIKYENM-QFIPXVFZSA-N 481.489 6.199 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 223807063 QGSHKXBPEDVDQQ-XMMPIXPASA-N 467.009 5.596 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 223862785 YIQLXVJQCPEZTN-HXUWFJFHSA-N 463.021 5.902 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 223965250 AHGRFEPNEAPBRC-WXVAWEFUSA-N 490.669 5.342 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 224015094 NYGGSOHGENRBKW-ZBLYBZFDSA-N 493.047 5.446 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(C)c1 224016534 VZTIXKXGXHEVHI-LXFBAYGMSA-N 472.629 5.101 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224227318 IUDRUSMKWISXPM-HHHXNRCGSA-N 488.697 5.783 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 224274741 GFPHNKUUPVJRNY-DEOSSOPVSA-N 499.438 5.539 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 224285012 PVGJLZPFZIJRRZ-HSZRJFAPSA-N 493.500 6.093 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224298465 GKLFYRSUSMWRFH-VSGBNLITSA-N 466.654 6.342 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 224390258 MXEDFZAHFPJIKS-VWLOTQADSA-N 497.010 5.413 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224412900 VPRITXPBAGMLQK-SFHVURJKSA-N 493.475 5.859 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1F 224424152 DKTWGQZMQCXUDM-VWLOTQADSA-N 464.556 5.062 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1COc1ccccc1C(C)(C)C 224513246 UWPUIPPHSKEMON-UHFFFAOYSA-N 460.574 6.173 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 224738687 SRTQTMHPHWIJKY-NRFANRHFSA-N 469.840 5.769 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccccc1 224791200 QLURPDBSQTVXJE-IBGZPJMESA-N 459.055 5.688 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 224880930 UCJUXEPIISANSE-GOTSBHOMSA-N 482.392 6.531 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1 224974464 MAVQQRAYCARFSC-UHFFFAOYSA-N 478.658 5.324 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224977035 YOSLUMNTEBSNPR-ZDUSSCGKSA-N 476.231 5.786 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225001744 MIGNAQQGYCOBIY-NRFANRHFSA-N 487.109 6.121 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccccc3)o2)N1CCCNc1ccccc1 225054415 XBWNEGJIDZNOBH-FTJBHMTQSA-N 486.666 6.301 0 40 JKAB CCn1c(=O)sc2cc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)cc4C)c3)ccc21 225091879 PMAVSYRXPFSXSB-UHFFFAOYSA-N 495.626 5.061 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225248881 SWGFKMWSNNGUGU-GDLZYMKVSA-N 468.641 5.627 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225271483 PCYYBFCSPUAZPY-IAGOWNOFSA-N 499.866 5.974 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1F 225323078 OFGRKKXQAWQUMM-RUZDIDTESA-N 486.653 5.324 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 225335874 JEPWLAMAZDNRJX-ROUUACIJSA-N 465.421 5.321 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 225451524 OZDUOQZDYLKXDO-AREMUKBSSA-N 497.466 6.092 0 40 JKAB C[C@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C1 225551022 WAXIWDLCDHFVRV-SZPZYZBQSA-N 469.069 6.537 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 225588468 IWBUIDXISHGVPM-VGOFRKELSA-N 481.489 6.198 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 225741889 SWLPGOLZYOETDZ-NDEPHWFRSA-N 488.697 5.722 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991229 LIBIGUURYSQZSS-OALUTQOASA-N 469.674 5.595 0 40 JKAB Cc1c(Cl)cccc1S(=O)(=O)NC(=O)c1ccc2c(c1)CC[C@](C)(Cc1ccccc1)O2 257207094 BGHSCEBUIGIWTP-RUZDIDTESA-N 469.990 5.094 0 40 JKAB CCC[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)ccc1OC2(C)C 257268708 MMVREXGDIOSWJS-ZNLUXHQJSA-N 478.010 5.266 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccc(Cl)cc2)c1 260830761 RLUYXCJSNHTEJU-OAQYLSRUSA-N 485.049 5.068 0 40 JKAB O=C(Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccc(I)cc1 408548474 SMSKGUYRSLPKJN-UHFFFAOYSA-N 457.355 6.083 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(Cl)cccc3Cl)cc2)cc1Cl 408590126 JIZOATLSZFMRME-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)C2CCCCC2)cc1 408618187 DFUVPPXNAKIWEL-UHFFFAOYSA-N 485.433 5.354 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)cc1 408624781 ULEAKQMOZCZKSU-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)c1ccc(Cl)c(Cl)c1 408648243 WJOCRTZUXMGQNY-UHFFFAOYSA-N 451.531 5.513 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4ccc(C)c(Cl)c4)CC3=O)cc2)cc1 408656088 IKRPUHTYWDCESE-IBGZPJMESA-N 492.959 5.284 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccccc3)cc2)c1 408669867 PCZBZQLNJFHAND-UHFFFAOYSA-N 474.557 5.811 0 40 JKAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)c1 408677774 RKAXCFNBMUHLNJ-UHFFFAOYSA-N 477.007 5.189 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2ccc(C)cc2C)cc1 408695882 UOCORJLMBXREGU-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3)nc2-c2ccc(Cl)cc2)cc1 408698190 LYEWVZORPXZMBN-UHFFFAOYSA-N 453.329 5.892 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccccc2C)n1 408698505 QIWOEWNIRJJBJN-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(OCc2ccccc2)cc1 408700877 NLMSUAXWMHKJCT-UHFFFAOYSA-N 478.614 5.391 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2cccc3ccccc23)n(-c2ccccc2)n1 408725047 NUAQQBHKNAUEJC-UHFFFAOYSA-N 457.455 6.964 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12 408731722 MSOVQHFPVALVDY-CYRJMILMSA-N 463.533 5.134 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)c(C)c1 408750638 PRWAJYRYXJNVAT-ROUUACIJSA-N 479.627 5.324 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1)c1ccccc1Cl 408751335 ZCXWKJQKHPWRLM-UHFFFAOYSA-N 479.841 7.801 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCc1cccc2ccccc12 408986429 CHGGOHLVNPSEDO-UHFFFAOYSA-N 496.632 7.464 0 40 JKAB COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccc(C)cc1 409003957 MRXAZFKEFSJIJM-NDENLUEZSA-N 477.900 5.229 0 40 JKAB O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)Nc1ccc2ccccc2c1 409011148 DVHSWFPCVCLJBW-UHFFFAOYSA-N 488.396 6.272 0 40 JKAB C[C@@H](NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)c1ccccc1 409011706 IEEOPXHSBHHOQX-GOSISDBHSA-N 491.440 5.104 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(F)c4)o3)C2=O)cc1C 409014468 PLHFHCNZNFHUIK-MTJSOVHGSA-N 450.491 5.378 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 409021161 YLGZGJSAWFJVEH-BUVRLJJBSA-N 484.939 6.178 0 40 JKAB CCOc1c(Cl)cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1Cl 409109290 BAGYAATUBOAUOB-GOSISDBHSA-N 462.329 5.458 0 40 JKAB Cc1ccccc1NCc1cc(Br)cc(Br)c1OCc1ccccc1 409118459 QHWZHXRMYKMZLZ-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB Cc1ccc(C)c(NCc2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)c1 409120962 XBQZUSNEGUXCDG-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1 409123006 DHNIFXUYEDSEMX-HYARGMPZSA-N 472.006 6.544 0 40 JKAB COc1ccc(C(=O)/N=c2\sc(C)c(-c3ccc(Cl)cc3)n2C)cc1Br 409205453 CWYPZDNMRCXQNR-QOCHGBHMSA-N 451.773 5.228 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(Br)c3)o2)C(=O)N1c1cccc(Cl)c1 409209996 KFOFQLKOQIGTBC-WOJGMQOQSA-N 460.736 6.603 0 40 JKAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)O[C@H](C)CC)C3=O)o2)cc1 409214982 VQVLGOGYTMTGJV-ZFMLPXDISA-N 485.558 5.282 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OCC)c2)C1=O 409241558 OLPYKSHMQDVDEV-XDHOZWIPSA-N 473.367 5.038 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cc(C)ccc4C)C3=O)o2)cc1 409350909 UYRGTARUYTXZPM-LPYMAVHISA-N 490.537 5.025 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2C)n1C 409354777 AWHMCPULAHCLTC-UHFFFAOYSA-N 466.994 5.548 0 40 JKAB CC(C)(C)c1ccc(COc2ccc(Br)cc2-c2nc(O)c3ccccc3n2)cc1 575410871 IEMMESSYLKARQE-UHFFFAOYSA-N 463.375 6.641 0 40 JKAB CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCN3CCCCC3=O)cc2)CC1 585280855 UGDAWIQHWZLVBH-GDLZYMKVSA-N 498.639 5.057 0 40 JKAB COc1cccc(C(=O)N2CCCCCCN(C(=O)c3cccc(F)c3)Cc3ccccc32)c1 643588221 DWACZUKVLSTGNT-UHFFFAOYSA-N 460.549 5.698 0 40 JKAB Fc1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1 1857795058 JMAUEKAOIIOHBD-UHFFFAOYSA-N 479.558 8.346 0 40 JKAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(Cc4ccccc4)Cc4ccccc4)c3n2)cc1 649096 KBDSWERTNAQYPH-UHFFFAOYSA-N 498.533 6.185 0 40 JKAB Cn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 687675 CWQFPRNDLWXFGC-UHFFFAOYSA-N 453.420 5.286 0 40 JKAB Cc1ccccc1C(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1nc2ccccc2[nH]1 842132 QVLXDXQRNZGENX-QFIPXVFZSA-N 459.347 5.625 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1)Nc1cccc2ccccc12 1223933 RCFHQOVNPMRQPS-UHFFFAOYSA-N 471.973 5.867 0 40 JKAB CCCCN(CCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2cc(OC)c(OC)cc12 1722904 STIVZFJJQOPBIB-VWLOTQADSA-N 471.041 6.508 0 40 JKAB Fc1nc(N2CCCCC2)c(F)c(N2c3ccccc3Sc3ccc(Cl)cc32)c1Cl 1806247 BVCLCPGTPVYOTQ-UHFFFAOYSA-N 464.368 7.591 0 40 JKAB CC[C@H](COC(=O)Nc1ccc(Cl)cc1)N1C(=O)CS[C@H]1c1ccc(Cl)cc1Cl 2067009 CRDGHSMIXSOPJZ-BEFAXECRSA-N 473.809 6.248 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cccc2c(Br)cccc12 2082905 MSXJCCKNIMAAFA-UHFFFAOYSA-N 461.290 6.802 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)Cc3ccc(OC)c(OC)c3)c2C(=O)OC(C)C)cc1 2105445 RKXMUTZRLVAXSY-UHFFFAOYSA-N 483.586 5.577 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(C)cc2)cc1 2196747 NGYAMMTZKFCIJR-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 2282531 IUQNPMWJRCPPNO-QHCPKHFHSA-N 481.383 5.524 0 40 JKAB CC(=O)Oc1c(Br)cc2oc(C)c(C(=O)c3ccccc3)c2c1Br 2295198 HRTIRMHFGMDNHN-UHFFFAOYSA-N 452.098 5.423 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)nc2-c2ccc(OC)cc2)cc1 2348408 DIWWXBJPJSCOHP-UHFFFAOYSA-N 486.597 5.570 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C)cc2Cl)n1Cc1ccccc1)N(C)C 2650359 FJQCNLPLJAMGKA-FQEVSTJZSA-N 458.031 5.032 0 40 JKAB CN(C)CCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 2714510 ZYYZBFKWXZLPLK-UHFFFAOYSA-N 450.384 5.214 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)c2cccc(OC(C)C)c2)sc2c1CCCCCCCCCC2 2756305 BZFUCIHHTYFGLO-UHFFFAOYSA-N 485.690 7.572 0 40 JKAB CCOc1cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccccc1Cl 2902247 BSCQTCKLUILUNL-UDWIEESQSA-N 465.864 5.442 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F 3024056 DCOSTSVETSFYMC-UHFFFAOYSA-N 498.885 5.502 0 40 JKAB CCOC(=O)c1c(NP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)sc2c1CCC2 3167381 IMIGXSQHWCZWLY-UHFFFAOYSA-N 477.522 7.131 0 40 JKAB Cc1ccc(NC(=O)c2c(Cl)nc3sccn23)cc1NC(=O)c1c(Cl)nc2sccn12 3235926 KXHFKBXQJFISCE-UHFFFAOYSA-N 491.385 5.225 0 40 JKAB CCOCCCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccc(Cl)cc1 3282906 VJHMSCHJXBAURZ-UHFFFAOYSA-N 471.051 6.441 0 40 JKAB Fc1ccccc1-n1c(SCCOc2cccc(Br)c2)nnc1-c1cccnc1 3285441 RQAAJCVEAAWHCB-UHFFFAOYSA-N 471.355 5.402 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)c3nnc(-c4ccc(Cl)cc4)o3)s2)cc1C 3287804 XFYCWNKTXDQFFR-UHFFFAOYSA-N 457.968 5.577 0 40 JKAB COc1cc(CCC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc(OC)c1OC 3299855 QNBCNGSJZPZCNS-UHFFFAOYSA-N 462.262 5.065 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc2c1=O 3301105 IVQZYIVBOXKWEK-UHFFFAOYSA-N 471.369 5.127 0 40 JKAB Fc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccccc2)c(F)c1 3351532 FMBAEXCKSMPBKZ-UHFFFAOYSA-N 458.331 6.267 0 40 JKAB CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)COc1ccc(F)cc1Br 3409700 JPOJSPYKYQVNAV-UHFFFAOYSA-N 496.329 5.650 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)c3c(C)[nH]c4ccccc34)c3ccccc3n2)cc1 3421223 JTJVXZOVRDPQNR-UHFFFAOYSA-N 450.494 5.740 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc(C)nc4sc5c(c34)CCCC5)cs2)cc1OC 3432635 ICVONZZNSCWBGG-UHFFFAOYSA-N 483.684 6.702 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1cc(-c2ccccc2)nc2ccccc12 3764223 DFHULTBNPPKCLT-UHFFFAOYSA-N 455.970 6.855 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccccc1Cl 6474791 IMEIVJQHRYUQRV-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB CCCCN1C(=O)N2[C@H](c3ccc(Cl)cc3)N(CCCC)C(=O)N2[C@@H]1c1ccc(Cl)cc1 8384688 YLSIKPDHTGYSBR-FGZHOGPDSA-N 475.420 6.681 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)cc(Cl)c1OCc1ccc(F)cc1 8431997 AEEHIEZDRGNWAC-MTJSOVHGSA-N 451.881 5.720 0 40 JKAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccs2)cc1 8691689 KALYRSAVKNVWHX-QHCPKHFHSA-N 493.654 5.064 0 40 JKAB aggregator COc1ccc(NC(=O)c2ccccc2OC)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 8725690 PCSZNPWJLVNRPU-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3cccc(SC)c3)C2)nc2ccccc21 8758231 KUXUSTVPYXEBBA-LJQANCHMSA-N 473.598 5.366 0 40 JKAB O=C(Oc1ccc(Br)cc1C(=S)N1CCCCC1)c1cccc2ccccc12 8815724 LJTUWISDQSYZIM-UHFFFAOYSA-N 454.389 5.983 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=O)COc4ccc(C5CCCCC5)cc4)ccc3o2)c1 8832091 BQXRXTACFYEPST-UHFFFAOYSA-N 454.570 7.177 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1 8835190 VEFFMPXKMCYIIG-UHFFFAOYSA-N 489.597 6.123 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 8835271 GVNMHVQOVAGBGG-UHFFFAOYSA-N 479.630 7.066 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc3c(NC(=O)c4ccc(C(C)(C)C)cc4)cccc23)cc1 8873640 GWHLOOLCLKUULV-UHFFFAOYSA-N 478.636 7.939 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1 8900057 HXOVOERLZLLYCK-UHFFFAOYSA-N 492.156 6.825 0 40 JKAB Cc1cc(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)c(C)c1 8922992 MQBGYZPDMAGIKE-AREMUKBSSA-N 468.380 5.926 0 40 JKAB COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)NC2CCCCC2)c1C 9059265 ZGPVDAVGLVIMLZ-UHFFFAOYSA-N 458.624 5.061 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1cccc(C(F)(F)F)c1 9128167 KFHUEIVCXVAHLI-UHFFFAOYSA-N 458.436 5.156 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=S)Nc2cc(C)cc(C)c2)ccc1Cl 9138928 UAESCBDZPWVNHD-UHFFFAOYSA-N 476.023 5.575 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1OC 9158039 VHJDTPIRQMMJNO-UQBPGWFLSA-N 464.905 5.328 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2[C@@H](c2ccc(Cl)cc2)c2ccc(C)o2)cc1 9310533 STOBJBQTQVFVBQ-RUZDIDTESA-N 451.975 6.531 0 40 JKAB COc1cc(-c2noc(-c3ccccc3C(=O)Nc3ccccc3Cl)n2)cc(OC)c1OC 9344862 IUTZVZVJRYLLNN-UHFFFAOYSA-N 465.893 5.335 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CCN(C(=O)OCC)C2 9347605 HBMJILKOFFNZLJ-UHFFFAOYSA-N 494.569 5.484 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2nnc(SCc3ccc(Br)cc3)s2)cc1 9366814 BRJKYVZXKCOQQU-UHFFFAOYSA-N 462.438 6.143 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)c(C)c1 9394552 PKIIJLLICDDUPS-UHFFFAOYSA-N 489.616 5.866 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(-c4ccccc4F)n3C3CC3)cs2)cc1OC 9645948 AOJIUURHEDSHAU-UHFFFAOYSA-N 468.579 5.852 0 40 JKAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)CC1 9670488 ISEMJTHCLCSCFF-FOCLMDBBSA-N 485.653 5.507 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3c4ccccc4C[C@H]3C)ccc2Cl)c1C 10112467 CRKZAGOXFRBHLD-MRXNPFEDSA-N 454.979 5.349 0 40 JKAB COc1ccc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)cc1OC 10433589 RTMJRZYYMSIKTR-UHFFFAOYSA-N 492.475 5.058 0 40 JKAB Cc1nc(CSc2ccccc2C(=O)OCC(=O)N(Cc2ccccc2F)C2CC2)cs1 10574260 HFQZGWPMYYUGMV-UHFFFAOYSA-N 470.591 5.231 0 40 JKAB CC(C)Cn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)nnc1-c1ccccc1F 11019570 IRPPLYQLAWCMDF-XMMPIXPASA-N 498.624 5.117 0 40 JKAB Cc1ccc(-c2nc3c(-c4ccc(-c5ccc(Cl)cc5Cl)o4)cc(-c4ccccc4)nc3o2)cc1 11692945 FFMVAZCYZFXARI-UHFFFAOYSA-N 497.381 9.099 0 40 JKAB CCN(CC)c1ccc2cc(-c3nc(-c4ccc(Cl)cc4)cs3)/c(=N/c3ccccc3)oc2c1 12311341 PLZHKWBHMSHZFL-IKPAITLHSA-N 486.040 7.955 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N(CCc1ccccc1)c1nc(-c2ccccc2)cs1 12468944 YVVOWOYDJZSQST-UHFFFAOYSA-N 478.621 6.502 0 40 JKAB O=C1/C(=C\Nc2cc(Cl)ccc2Cl)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 12493224 GUJQHHVBMILXGV-VBKFSLOCSA-N 477.269 6.652 0 40 JKAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(-c2ccccc2)c2ccccc12 12578247 KLVKXKMPNZPSST-UHFFFAOYSA-N 457.555 5.166 0 40 JKAB CCn1c(S[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)nnc1-c1cccs1 12589576 HLPSEWCFVSTHTO-LJQANCHMSA-N 488.560 6.517 0 40 JKAB Cc1ccc(-c2cc(NC(=O)COc3ccc(Cl)cc3Cl)n(-c3ccccc3)n2)cc1 12623405 HBVAFSVLAABMSV-UHFFFAOYSA-N 452.341 6.172 0 40 JKAB Cc1cc(C)cc(OCCSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)c1 12792516 ITNVYANEWVYJPO-UHFFFAOYSA-N 484.581 5.283 0 40 JKAB O=c1cc(CSCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2sc3c(n12)CCCC3 12951390 NPDCOACOCDBZEH-UHFFFAOYSA-N 478.521 5.137 0 40 JKAB O=C(OCc1cn2cc(Cl)ccc2n1)c1ccccc1SCc1cn2cc(Cl)ccc2n1 13098505 DYALKESEJFWVCS-UHFFFAOYSA-N 483.380 5.938 0 40 JKAB CC(C)(C)c1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)cc1 13132038 CXBQHLAFLRZPQJ-UHFFFAOYSA-N 472.006 5.473 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 13499366 YYLJWRRVQISCJQ-VWLOTQADSA-N 488.636 5.212 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3cccc(Cl)c3)c(C)nc2n1Cc1cccc(Cl)c1 13502031 MVZDCUKYDLQQFQ-UHFFFAOYSA-N 482.415 7.081 0 40 JKAB O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1cc(Br)ccc1OC(F)F 13640459 XITFGYZDFSJPAV-UHFFFAOYSA-N 472.289 5.701 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N(c3cc(C)ccc3C)S(C)(=O)=O)ccc21 13679043 MKUDVPWWLPTBCX-LJQANCHMSA-N 463.603 5.224 0 40 JKAB CCN1CCN(c2nc(SC)nc3c2sc2nc(-c4ccccc4)c4c(c23)CCC4)CC1 13758416 DPHOBUZMRMUHIE-UHFFFAOYSA-N 461.660 5.259 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1cccnc1Cl 13946255 LOZLAGWJJLDABI-VQHVLOKHSA-N 452.750 5.828 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)c(Br)c1 13957786 JDJDCZCDSLDDIH-UHFFFAOYSA-N 472.383 5.186 0 40 JKAB CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1CC 14085444 ZXZJPSVAAIQKFP-UHFFFAOYSA-N 451.379 5.401 0 40 JKAB CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl 14153957 RBPIVPGIOBJLAE-UHFFFAOYSA-N 490.623 5.036 0 40 JKAB COc1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1Cl 14273021 HMOAGOLNZABIKO-UHFFFAOYSA-N 466.965 5.916 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1Cl 14273325 NGVDWSDHNLYWBE-LLVKDONJSA-N 455.407 5.566 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)c(F)c1F 14274927 FGBFNFLPMXWBGJ-UHFFFAOYSA-N 475.895 5.022 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2C[C@H](C)N(C(=O)c3ccco3)c3ccccc32)cc1 14607255 HLOJMIJUOUAVTF-HFZDXXHNSA-N 486.593 5.964 0 40 JKAB COc1ccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Sc2ccccc2)cc1 15860648 VOQDQARIMQZQMK-UHFFFAOYSA-N 473.623 6.489 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2Cl)c(C)c1 15913163 JECGLFIYMJCXEG-UHFFFAOYSA-N 471.022 6.307 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OCc4ccccc4)cc2)N3)C1 15946177 WMGQGGDCZDXOGJ-NBGIEHNGSA-N 460.643 7.297 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@H]2CCC[C@@H](C)[C@@H]2C)c(C)n1CCC(C)C 16044477 WCIJOUVFVZHBQR-DYRZZGSRSA-N 493.717 6.833 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1)c1cccc2ccccc12 16526250 OOVDSVNYBUOQHZ-UHFFFAOYSA-N 473.941 6.134 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)ccc3o2)cc1 16692049 XBYMNTFHTWWOQN-UHFFFAOYSA-N 489.597 6.055 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2c(-c3ccccc3)csc2c1=O 16846670 XTGAAPMGNXEJET-UHFFFAOYSA-N 465.600 5.193 0 40 JKAB O=C1C[C@H](c2ccco2)Cc2nc(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)ncc21 17251039 QNAGJSOPTVLJRS-MRXNPFEDSA-N 467.916 5.990 0 40 JKAB CC(C)(C)c1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc1 18167413 FWTOXAOGUDVTRJ-PKTNWEFCSA-N 476.576 6.188 0 40 JKAB O=C(c1ccc(Oc2ccccc2)cc1)[C@H]([C@H](c1ccccc1)N1CCCCC1)N1CCCCC1 19366127 SXPCWCDTYMFJNW-KYJUHHDHSA-N 468.641 6.743 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 19856592 DXRXOIFLAIXLMI-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc(OC)cc1 19931458 VDEAODAYYAYNQC-IGKIAQTJSA-N 495.044 6.004 0 40 JKAB O=C(c1ccc(Cl)c(Cl)c1)N1C(=S)C(c2ccc(Br)cc2)=NC12CCCCC2 20152339 XBMXCMUDXKTUGQ-UHFFFAOYSA-N 496.257 6.689 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448571 QJUKJOABSJFXHU-CYBMUJFWSA-N 495.815 6.039 0 40 JKAB COc1cccc([C@H]2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)Nc2cccc(Cl)c2)c1 20606181 YYQCBQHCOGJRFI-VWLOTQADSA-N 461.949 6.018 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1cc(Cl)ccc1Cl 20984311 DKTYJHCFXZIHGE-ZDUSSCGKSA-N 466.752 5.384 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3cccs3)c3cc(Br)ccc32)c(C)c1 21343741 BJMAHKWYATVCKG-HSZRJFAPSA-N 470.388 5.135 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c(C)c1 21577697 HFTPZNMUPFVIBA-UHFFFAOYSA-N 483.568 5.030 0 40 JKAB CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](CC)C(=O)Nc2cccc(Cl)c2)nc1O 21882704 NWZQAKGZURTGJC-GOSISDBHSA-N 485.997 5.064 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)Nc2cccc3ccccc23)cc1 22233062 DZIBQFRMEDTPID-UHFFFAOYSA-N 495.000 5.477 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccc(C(C)C)cc2)cc1 22275749 SGIGXDHUCAPRSU-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)CSc4ccc(Cl)cc4)cc3n2)cc1 22574951 XWZJAESMHYBYOJ-UHFFFAOYSA-N 465.022 6.456 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)c(Cl)c4)cc3n2)cc1 22704033 HHTDSBUTQYDUSJ-UHFFFAOYSA-N 468.388 6.134 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)/C=C/c2ccc(C(C)C)cc2)cc1 22755940 LHTWDAVXNRSDFD-FRKPEAEDSA-N 496.434 7.540 0 40 JKAB C[C@H](Sc1ncnc2scc(-c3ccc(F)cc3)c12)C(=O)c1ccc(NS(C)(=O)=O)cc1 23223414 DBNSWBDYLPSGPT-ZDUSSCGKSA-N 487.603 5.232 0 40 JKAB CCc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc(C)c(C)c4)cs3)c3ccccn23)cc1 27987392 WUOHSLVXHFHUEH-UHFFFAOYSA-N 451.595 6.722 0 40 JKAB COc1ccc(-c2nc3c(s2)CN([C@H](C(=O)O)c2c[nH]c4ccc(Cl)cc24)CC3)cc1OC 31816910 HTZJWXPFFQYEON-QFIPXVFZSA-N 483.977 5.146 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1 32115172 SOTXGVBMELJVGH-UHFFFAOYSA-N 487.581 5.909 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(SC(F)F)cc3)nc3ccccc3c2=O)cc1 32691646 LIJFUFYDZHYYJJ-UHFFFAOYSA-N 499.564 5.440 0 40 JKAB O=C(O)c1ccccc1C(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 33469651 HFGXQPZPILEJNV-FGODQDRRSA-N 472.491 6.100 0 40 JKAB Cc1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1NC(=O)c1ccccc1 33499696 VGZNGXLPRLCYRQ-UHFFFAOYSA-N 455.366 7.021 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)Nc1ccc(Cl)cc1 33726724 CBUZCTDPRMUQHE-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 35377023 PHNFTZMUVTUVJL-UHFFFAOYSA-N 492.685 6.182 0 40 JKAB COc1ccccc1/C=C1/CCC[C@@H]2C1=NN(C(=O)c1cccc(Cl)c1)[C@@H]2c1ccccc1OC 35419137 VDVDHSGUWFAYPT-MODSABBTSA-N 486.999 6.794 0 40 JKAB CCOc1c(Br)cc(CNc2ccc(Br)cc2)cc1Br 37203564 KEHIDPHTNQFVLR-UHFFFAOYSA-N 463.995 5.985 0 40 JKAB C[C@H](Nc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccccc1)C1C2CCC1CC2 39404205 LQKKOLZNJKGQED-UGFIVQJWSA-N 456.995 6.064 0 40 JKAB CCOc1cc(C(=O)NC[C@@H]2CCN(c3cc(Cl)ccc3C)C2)ccc1OCc1cccnc1 58264888 BWYINBZHBKEXKV-FQEVSTJZSA-N 480.008 5.277 0 40 JKAB O=C(CSc1ccccn1)Nc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)sc2c1 58840459 ISEUOTPDKAUDSD-UHFFFAOYSA-N 486.043 6.051 0 40 JKAB CN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S/C1=N\c1cccc(C(=O)O)c1 59599809 KIWDYCPPZOBFCA-MSBDOUPJSA-N 483.889 5.440 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(COc2ccccc2S(=O)(=O)C(F)(F)F)cs1 62595033 HYFVBOHWFOMNFT-UHFFFAOYSA-N 484.521 5.317 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3c(C)cc(C)cc3C)Oc3ccc(Cl)cc32)cc1 64986179 CWYZMVIZBKIVPK-QHCPKHFHSA-N 485.005 5.169 0 40 JKAB CC(C)c1ccc(NC(=O)Cn2cc(-c3nc(-c4cccc(Br)c4)no3)ccc2=O)cc1 67289058 QSFUZOSIEJOEOE-UHFFFAOYSA-N 493.361 5.090 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3F)nc3ccsc3c2=O)cc1C 67673657 XFIKWYWNHPPHRZ-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB CC(C)n1cnc2c(-c3cccnc3)nc(C3CCN(C(=O)c4ccccc4Cl)CC3)cc21 96155650 TWTXPNSQDSXHQE-UHFFFAOYSA-N 459.981 5.747 0 40 JKAB Cc1cc(Br)ccc1S(=O)(=O)Nc1c(NC2CCCC2)c2ccccc2oc1=O 101096649 QJTQYSMUOCHHDS-UHFFFAOYSA-N 477.380 5.019 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(Cl)cc1 107028233 ZRXZXEVUTVCNTE-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H]1C[C@@H](C)N(C(=O)Cc2csc(-c3ccsc3)n2)c2ccccc21 110570516 JQMBJPNHDIYCRV-JXXFODFXSA-N 453.633 5.238 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C/c1cccc(OCc2ccccc2Cl)c1 205816893 WMTXFAHZDUXPBA-CIAFOILYSA-N 468.734 6.026 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2)C1=O 214066903 AVAKFAMSSCCKLR-OVCLIPMQSA-N 483.181 5.457 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc(Br)c1O 214084880 GYWXVHGSDMUFMD-CXUHLZMHSA-N 468.756 5.443 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222551465 AZWKHMOVXMBXGP-MHZLTWQESA-N 474.670 5.499 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 222556627 BTYWACWFZOYASK-NRFANRHFSA-N 467.462 5.559 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222580139 XGYPIJQDFGTILO-WJOKGBTCSA-N 498.711 6.463 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Cl)cc(Br)c3OC)N21 222688788 HIJZZNUBRUWUKJ-JCURWCKSSA-N 452.805 5.486 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC(C)(C)C 222708543 ZTZLDCALKODKHZ-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 223224750 MXKMUQJXXSVDOL-QGZVFWFLSA-N 495.845 5.123 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccco1 223360716 FWWLVPMAVPRRRC-VXKWHMMOSA-N 468.003 6.245 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 223374281 CGTVDQLATLVIJR-GOSISDBHSA-N 479.448 5.829 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 223414148 NGELWJGNBABGHY-SANMLTNESA-N 464.993 5.535 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(OC)c2)cc1 223432597 SFZHDUKMMBNRBH-IZZNHLLZSA-N 470.598 5.062 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)CC(C)(C)c2ccccc2)cc1OC 223464294 LJMSQWFILGNQBF-URPBSQGJSA-N 492.641 5.409 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 223863240 DKKKHYPJMNGJAH-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H](C)c3ccccc3)ccc2Cl)c1C 223963290 RGIZFIMHLYRVDU-QGZVFWFLSA-N 456.995 5.291 0 40 JKAB Cc1nc(NC(=S)NCC2(c3ccccc3)CCCCC2)c(Br)cc1Cl 223990698 HTNKTNCNBCZTLT-UHFFFAOYSA-N 452.849 5.994 0 40 JKAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1 224212699 GLWIOVZJUJVPNS-CJFMBICVSA-N 496.629 5.218 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224259151 KGZQXEKMXSNZCA-HHHXNRCGSA-N 488.697 5.950 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 224346176 UBFKOMWJLWCFKA-KAYWLYCHSA-N 452.627 6.229 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)c(C)c1 224348921 MUQQVOYNYBFPET-SFHVURJKSA-N 465.421 5.179 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 224434838 ZTGADELJIJFSHE-XMMPIXPASA-N 471.428 6.023 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224627742 GXHGEXBZEZRMGE-RUZDIDTESA-N 471.041 5.408 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccc2ccccc2c1 224638850 UKADGCRFWBTTEP-UHFFFAOYSA-N 480.391 7.054 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 224764268 RTQZZPWSFGERGA-AREMUKBSSA-N 478.633 5.224 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1C 224778073 DHRDRQRCIFZDOP-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224779864 VUNCMGXTCHVTAE-UHFFFAOYSA-N 472.994 5.038 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224788460 IWYRQLJURNFTAP-INIZCTEOSA-N 481.851 6.056 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 224905895 PEPBMGJZVDTCHE-GOSISDBHSA-N 493.500 6.342 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2-c2ncc(-c3ccc(OC)cc3OC)o2)cc1 224930628 LVMGWIHFFKTWGS-UHFFFAOYSA-N 458.514 5.007 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)ccc1Br 224935430 PUZFPBFYIGMASI-RPWUZVMVSA-N 489.442 6.120 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)cc1OCC 224943101 RCYPLMWSVFJQCJ-IBZADVPGSA-N 462.546 5.034 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)n1C 224982621 KSWYGVYKQOIXTK-RPBOFIJWSA-N 480.081 5.795 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225086984 QWSSPBGXIMCFQW-NDEPHWFRSA-N 476.705 6.481 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 225195076 UFPOXASDOCRYCP-SJORKVTESA-N 495.845 5.122 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 225284719 KYVNBJSJDLUPAD-MHZLTWQESA-N 492.660 5.615 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 225301086 IOYYFXVYACMLLK-OALUTQOASA-N 479.448 5.793 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 225313254 XSJKXNAZBYUGGO-HHHXNRCGSA-N 460.593 5.233 0 40 JKAB COc1ccccc1Cn1c(SCc2ccccc2C)nc2c(-c3ccccc3)c[nH]c2c1=O 225543592 LIJDRWWGUSMCGI-UHFFFAOYSA-N 467.594 6.049 0 40 JKAB CC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1C(=O)OC 225752094 LFQOTSQNNVHPBA-OAHLLOKOSA-N 464.389 6.408 0 40 JKAB CC(C)(Cc1ccccc1)NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 225806261 RJYJNZPHRFWKIA-UHFFFAOYSA-N 498.648 5.833 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 225864274 VRKBAPBKSCYXNV-UHFFFAOYSA-N 469.006 5.857 0 40 JKAB Cc1c(Cl)cccc1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 225987309 RQCGZZCOGFWBPT-UHFFFAOYSA-N 463.386 5.308 0 40 JKAB C/C(=C\C=C\[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(=O)O 255897347 HDEBHBCBGMYBQU-QTPHGINZSA-N 454.695 7.464 0 40 JKAB biogenic,in-vitro COc1cccc(C(=O)N2CCC[C@@H](Cc3cccc4cccnc34)C2)c1OCc1ccccn1 257227873 FRILIZUWTJFIHL-NRFANRHFSA-N 467.569 5.312 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](Cc3ccc4[nH]ncc4c3)CC2)cc1NCc1cccnc1 257284211 PBTNFMVWYPUAIP-HXUWFJFHSA-N 469.589 5.064 0 40 JKAB CC(=O)NCCCOc1ccc2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CCc3ccc(F)cc3)O[C@@H]21 257325047 WRFHRPHVYQBFRJ-QQSVUBKYSA-N 455.570 5.371 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(Cc2ccccc2)n1 257340961 ZIGNLXOPKWTDDG-UHFFFAOYSA-N 458.533 6.211 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 408547552 ZRJPHOAMTDNGRD-UHFFFAOYSA-N 471.022 5.825 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1OC 408574797 LHVMTYHPCFYQAN-GHRIWEEISA-N 486.612 5.626 0 40 JKAB CCOc1ccccc1N(CC(=O)NC1CCCCCCC1)S(=O)(=O)c1ccc(SC)cc1 408623115 CWJICJVHWMICIW-UHFFFAOYSA-N 490.691 5.232 0 40 JKAB Cc1nnc(S/C(=C/c2ccc(-c3cc(Br)ccc3Br)o2)C(=O)O)o1 408632090 RZCPYWUWEKZEMK-VGOFMYFVSA-N 486.141 5.381 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 408651157 NBTRIQMOTNLAHH-DBXWQHBBSA-N 487.383 5.187 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2ccc(Cl)cc2)cc1 408694681 LTGGLNODOAKPNL-UHFFFAOYSA-N 480.955 6.941 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3-c3ccccc3)cc2)cc1 408702150 KCYUGAFLXKGCHY-UHFFFAOYSA-N 488.634 6.153 0 40 JKAB CCC[C@@H]1Nc2ccc(Br)cc2[C@H](Nc2ccc(Br)cc2)[C@H]1CC 408718151 MMFQWIOMUVOUSI-XKGZKEIXSA-N 452.234 6.985 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCc3ccccc3Cl)cc2)cc1 408733026 CYNFKEWNNXAXOC-MHZLTWQESA-N 454.957 6.999 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)Nc1cccc(C(F)(F)F)c1 408875508 GEAGSRGLIUMUCE-UUASQNMZSA-N 475.275 5.687 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1 409006472 JUGSTGQYDRAZTA-LLVKDONJSA-N 472.781 6.209 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)Cc2ccc(Cl)cc2)cc1 409020822 UIHUZFJKXANFFV-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1sc2c(c1C(=O)NC1CCCCC1)CCCC2 409061347 DDTMWWQBXGLXIP-UHFFFAOYSA-N 481.445 6.014 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(Cl)c1OCc1ccc(Br)cc1 409114432 JOIGRFQVIJVDPB-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB CCCc1sc2nc(SCc3ccccc3Cl)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409121542 WNZCFUMARYFLBS-UHFFFAOYSA-N 469.075 7.271 0 40 JKAB Cc1cccc(OCc2nn(CC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)c(=S)o2)c1 409171324 ZGANSNQASHPFOG-UHFFFAOYSA-N 472.979 5.509 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2)N1CCN(c2ccccc2)CC1 409183710 UFBRYEXHMSNXKO-ZNFGUCDKSA-N 463.625 5.946 0 40 JKAB COc1ccc(-c2sc(NC(=O)CCC(=O)c3ccc(C(C)C)cc3)nc2-c2ccccc2)cc1 409196795 YZKHHALMLFULOG-UHFFFAOYSA-N 484.621 7.211 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O 409216715 KNYTZNBUGZPQLF-UDWIEESQSA-N 486.471 5.949 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4)c(Br)c3)C2=O)c1 409236213 DYYFOHKLGPHOSP-HYARGMPZSA-N 477.358 5.429 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2cc(C)cc(C)c2)cc1 409324606 UBWWXRBXMWCNIS-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=S)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1 409331407 CFQUDDLMDVLWGD-XRHLQHRESA-N 472.614 6.747 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 409410575 OGHSEZMXICWCDR-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)Nc3nc(-c4ccncc4)n[nH]3)cc12 508073191 VLOXTHWWQRBILC-UHFFFAOYSA-N 484.372 5.194 0 40 JKAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC3)n2)s1 585262717 XBJVJPMQODNCDS-UHFFFAOYSA-N 487.670 5.244 0 40 JKAB COc1ccc(-c2ccc(C(=O)O)c(COc3ccccc3C(C)C)n2)c(OCc2ccccc2)c1 585266000 XWUURSQUPRMOHS-UHFFFAOYSA-N 483.564 6.737 0 40 JKAB CCN1CCCCCN(C(=O)c2ccccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582702 IRAAWZPHOCTKCO-NOZRDPDXSA-N 452.570 5.304 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2ccc(Cl)c(Cl)c2)Cc2ccccc21 643589577 XHJFGAXBNRRLOX-UHFFFAOYSA-N 475.460 6.979 0 40 JKAB CC(=O)O[C@@H]1C[C@]2(C)[C@@H](CC=C3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O 1569985942 XLGDRQJDRPAHDF-MDKLHDNLSA-N 498.704 6.615 0 40 JKAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242875 WZTBRWIGTWOVJY-ZKBLBJRCSA-N 473.020 5.924 0 40 JKAB COc1ccc([C@@H]2OC(=O)c3ccccc3N2C(=O)c2cc3cc(Br)ccc3o2)cc1 707438 YLTVCHFENDMYEY-QHCPKHFHSA-N 478.298 5.720 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2C)cc1 812980 UITIHPHFGNONJG-UHFFFAOYSA-N 479.005 5.559 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2-c2ccccc2)cc1 906744 GHDALNBUTDXUFB-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB Cc1cnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2cccc(Cl)c2)s1 917148 GSPJVJTVRKNCNO-UHFFFAOYSA-N 455.996 5.007 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 918343 HKSAPDLSBQYKJI-UHFFFAOYSA-N 480.450 5.122 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccccc3OC)cc2c1 1327684 ACPVXLFRPACEPR-UHFFFAOYSA-N 471.557 5.478 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccs1 1331811 UOBZDKVDRYVNGJ-MHZLTWQESA-N 454.595 5.377 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(Cc3ccco3)[C@@H](C)C(=O)NC3CCCCC3)cc12 1339743 RAVFMSRKTZXUFU-IBGZPJMESA-N 490.629 5.468 0 40 JKAB COc1cc(C)c(Cl)c(C)c1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12 1424307 FEHOJBREZRMBAZ-UHFFFAOYSA-N 490.931 5.175 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COC(=O)c1ccc(C)c(C)c1 1779030 SNTRUZDGLAHGBP-UHFFFAOYSA-N 451.544 5.313 0 40 JKAB CCOc1ccc(Nc2nc(-c3ccccc3)c(C(=O)Nc3cccc(C(F)(F)F)c3)s2)cc1 1808455 IFLUWPQGOGJXHO-UHFFFAOYSA-N 483.515 7.224 0 40 JKAB C/C(Cl)=C\CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C)(C)SC3 1835509 DMJHUTMXPBOHRR-NTEUORMPSA-N 463.093 6.558 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1 1915318 XBZGFYXKLPNYQG-LHHJGKSTSA-N 456.325 5.768 0 40 JKAB CC(C)(C)c1ccc(-c2cc(C(=O)Nc3ccon3)c3cc(Br)ccc3n2)cc1 2103382 UUADKGUEAMCYBQ-UHFFFAOYSA-N 450.336 6.202 0 40 JKAB O=c1c(Cl)c(Cl)cnn1-c1cc(Oc2ccc(Cl)cc2Cl)nc(-c2ccccc2)n1 2182899 PDFJMNASZOMHAL-UHFFFAOYSA-N 480.138 6.095 0 40 JKAB CCC1(CC)C(=O)[C@@](C)(CC(=O)c2ccc(Cl)cc2)C(=O)O[C@H]1c1ccc(Br)cc1 2192702 YDEWWQNSAIRCKG-NZQKXSOJSA-N 491.809 6.355 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3ccccc3)sc2c1 2196109 NIXNEZHAMXHZES-JOCHJYFZSA-N 454.507 5.470 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 2225157 DIUHKWCSJSWQDJ-JOCHJYFZSA-N 498.435 5.567 0 40 JKAB CCc1ccccc1-n1c(N)c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc21 2257255 FAYFJOAURFLJMK-UHFFFAOYSA-N 455.949 5.302 0 40 JKAB COc1ccc(N[C@H](c2ccc(OC)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 2257334 OCARPQKFAYOUJQ-MHZLTWQESA-N 475.481 7.166 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(C)cc2)cc1OC 2339967 GPTDNNKHGBAKBJ-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1cccc(Cl)c1Cl 2446284 RORCEZSFARZLNB-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB O=C(O)C[C@@H](Cc1ccccc1Br)NC(=O)OCC1c2ccccc2-c2ccccc21 2504869 WLVUAXHMNMNOKU-QGZVFWFLSA-N 480.358 5.374 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c(C)n1Cc1ccco1 2616309 DEUIWGPJQCXRSO-UHFFFAOYSA-N 487.556 5.559 0 40 JKAB CC(C)c1ccc(NC(=O)/C(=C/c2ccccc2OC(F)F)c2ccc(-c3ccccc3)cc2)cc1 3211107 MOXVPSZRWXTCJR-VFCFBJKWSA-N 483.558 8.258 0 40 JKAB O=C(OCc1ccc(Cl)cc1Cl)c1ccccc1Nc1ccc(SC(F)F)cc1 3254500 QXWLFKMNVMBHTR-UHFFFAOYSA-N 454.325 7.409 0 40 JKAB O=C(NC(=S)Nc1c(F)cccc1F)c1cc(-c2ccccc2Cl)nc2ccccc12 3281311 FWZBSGQHJRGKCD-UHFFFAOYSA-N 453.901 5.960 0 40 JKAB COc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2cc(Cl)ccc2OC)cc1Cl 3286474 VDZJSXXDQMEJJM-RMKNXTFCSA-N 498.435 7.064 0 40 JKAB Clc1ccc(SCc2nc(NCc3cccc(Cl)c3)c3c4c(sc3n2)CCC4)cc1 3290835 XQLIHONQLKYXOF-UHFFFAOYSA-N 472.466 7.391 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)Cc2ccccc2)c2ccccc2)cc1 3323728 LNPLSABKNFGKAD-UHFFFAOYSA-N 498.648 5.462 0 40 JKAB Cc1ccc(Nc2nnc(SCCS(=O)(=O)Oc3ccc(Cl)cc3C)s2)cc1C 3368028 GINSPEQTWXFEFC-UHFFFAOYSA-N 470.041 5.361 0 40 JKAB Cc1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1Br)C(Cl)(Cl)Cl 3406214 FZSQTPWZOFQJAL-HNNXBMFYSA-N 495.657 5.170 0 40 JKAB COc1cc2c(cc1OCc1ccccc1)C(/C=C/c1ccc(OCc3ccccc3)cc1)=NCC2 3848750 FZUKNYZDAQKGKQ-SAPNQHFASA-N 475.588 6.912 0 40 JKAB CCOc1ccc(C(=O)NC[C@]2(C)C[C@H](NC(=O)c3ccc(OCC)cc3)CC(C)(C)C2)cc1 4113346 PPTXMZLFJZSZMA-SKCUWOTOSA-N 466.622 5.229 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc(Br)c2)n2nc(-c3ccccc3)nc2N1 6144470 HQGQFCVSBJTTPU-OAQYLSRUSA-N 487.361 5.030 0 40 JKAB FC(F)(F)c1cccc(/N=c2\scc(-c3ccc4ccccc4c3)n2CCc2ccccc2)c1 8443418 SYMRIQRXPNARMJ-MXNGAVTRSA-N 474.551 7.864 0 40 JKAB O=C(CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)NC1CCCCC1 8670501 MFYITEIOCXHCMV-UHFFFAOYSA-N 450.589 5.554 0 40 JKAB aggregator Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC(=O)c3ccccc3)cc2)o1 8717634 XSVIYICMPRNRIR-SHQCIBLASA-N 450.494 6.050 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)c1cc2c(s1)CCCC2)Nc1ccccc1C(F)(F)F 8719507 VHLOOLYREZJVSH-UHFFFAOYSA-N 462.493 5.520 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)[C@@H]2CC(=O)Nc3ccccc32)c1 8752122 IAKWJATYCFXFBS-GOSISDBHSA-N 456.420 5.571 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8833201 KVXZCGGPIGGJIE-UHFFFAOYSA-N 487.364 6.133 0 40 JKAB O=C(/C=C/c1cccc2ccccc12)Nc1ccc(NC(=O)/C=C/c2cccc3ccccc23)cc1 8873635 WSSRRZADHRBSFA-YHARCJFQSA-N 468.556 7.297 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 8901016 PCRDMWAFPLNXQD-RMKNXTFCSA-N 497.334 6.759 0 40 JKAB COC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCc3ccccc3Cl)cc2O)cc1 8972832 VDFJTZZRAXVNLY-UHFFFAOYSA-N 450.878 5.594 0 40 JKAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)(C)C)cc2)C1=O)c1ccc(-c2ccccc2)cc1 8980462 WLPUZCLJRNMFGY-WENCNXQZSA-N 483.612 5.296 0 40 JKAB CC(C)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Sc4ccccc4)cc3)=NN12 9018926 LPSXHJJKFPWBMV-HHHXNRCGSA-N 469.654 6.582 0 40 JKAB COc1cccc(OCc2cc([C@@H]3Nc4ccccc4C(=O)N3c3ccccc3)ccc2OC)c1 9076546 RKFHDQQVAYSFMD-MUUNZHRXSA-N 466.537 6.054 0 40 JKAB COc1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c(OC)cc1Cl 9094963 KXNDOMSQKQWLTC-UHFFFAOYSA-N 488.993 5.336 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)s1 9120312 WDBPSZCEHPMGMK-QGZVFWFLSA-N 472.636 5.253 0 40 JKAB CSCc1c(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)oc2ccccc12 9120641 YCFGBJIEOCADLJ-UHFFFAOYSA-N 458.605 5.031 0 40 JKAB Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 9128639 ICKCTHKPZNGQHU-UHFFFAOYSA-N 462.889 5.891 0 40 JKAB CCOC(=O)c1ccc(Oc2c(-c3ccc(OCc4cccc(OC)c4)cc3O)n[nH]c2C)cc1 9130677 XHSSKCIKLDPJQV-UHFFFAOYSA-N 474.513 5.647 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc(OCC)c1OCC 9134839 PNPUMILKWCIIDR-UHFFFAOYSA-N 462.502 5.493 0 40 JKAB O=C(Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12)c1cc(=O)c2cc(Cl)ccc2o1 9194471 WKFZZRUNSSTPLV-UHFFFAOYSA-N 461.832 5.815 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CC(c3ccc(Cl)cc3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 9235376 FKPZSVAJAFGRGC-SANMLTNESA-N 458.005 6.184 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccccc2Cl)cc1 9309018 COJIPKZLVRDMCX-UHFFFAOYSA-N 485.012 6.780 0 40 JKAB COc1cc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc(OC)c1OC 9345303 AWVQYEIOXUAAEM-SIBVEZHUSA-N 494.931 5.337 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccc(C(C)C)cc1)N(C(=O)CC1CCCCC1)CC2 9391323 JZWUOUWVIXTWOM-AREMUKBSSA-N 465.634 6.302 0 40 JKAB biogenic CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4ccc(C(C)=O)cc4)c23)CO1 9459583 PWTCKSRBMQGECF-QHCPKHFHSA-N 487.672 5.588 0 40 JKAB COc1cc(/C=C/C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)ccc1OCc1c(C)noc1C 9499776 KVQCXOCJSKFTFN-BVRWQAIYSA-N 490.556 5.027 0 40 JKAB Cc1nc(-c2ccccc2)nc2sc3c(=O)n(Cc4ccc(Cl)cc4Cl)cnc3c12 9576150 PHQMTBMBFKMRSZ-UHFFFAOYSA-N 453.354 5.732 0 40 JKAB CCOc1cc(OCC)cc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)c1 9592502 SEWIEXXEVAYBOI-UHFFFAOYSA-N 462.502 5.562 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3F)[C@@H]2c2cccs2)cc1 9603677 HUFFDHLWJJCXIJ-MHECFPHRSA-N 484.524 5.001 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)cc1 9664506 UUDNVBAUILZEDZ-UHFFFAOYSA-N 456.325 5.637 0 40 JKAB O=C(CSC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)Nc1cccc(Cl)c1 9674377 GEGPZSXHPXXFNS-OAQYLSRUSA-N 460.946 5.043 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)cs2)cc1 9862971 VSEYNFJQMVUXIS-UHFFFAOYSA-N 497.955 5.640 0 40 JKAB CCCOC(=O)c1cc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)ccc1N1CCOCC1 9907847 CJIDXNCNHDQQAO-UHFFFAOYSA-N 468.937 5.256 0 40 JKAB CCOc1nc(C)cc(COC)c1C1=Nc2ccccc2C(c2ccccc2)(c2ccccc2)N1 9972262 ICKVOYGEAHVTNZ-UHFFFAOYSA-N 463.581 5.909 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1 10434291 YVNSARKBPTZCGP-UHFFFAOYSA-N 485.049 6.318 0 40 JKAB CCOc1ccc(CC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[C@@H](C)C3)cc1 10589378 MDECKXDBSXNVDK-MRXNPFEDSA-N 462.640 6.730 0 40 JKAB O=S(=O)(c1cc(Cl)ccc1Cl)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 10625864 VGZGKLYMDJZNDF-UHFFFAOYSA-N 458.754 5.050 0 40 JKAB COc1ccc(C(=O)COc2ccc3oc(=O)c(-c4ccc(OC)c(OC)c4)c(C)c3c2)cc1 11865120 SGSMJKFLJQKYFO-UHFFFAOYSA-N 460.482 5.056 0 40 JKAB biogenic Cc1ccc(OC(=O)c2ccc([C@H]3Oc4ccccc4[C@@H]4CC(c5ccc(F)cc5)=NN43)cc2)cc1 12276089 JLKCGSGPBJICKY-LMSSTIIKSA-N 478.523 6.596 0 40 JKAB Cc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccc(Br)cc3)n2)cc1 12469045 NXWNAZRODGQGPU-UHFFFAOYSA-N 458.425 5.480 0 40 JKAB CN1C[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 12529896 IOMUWMDLOAWKNN-ZEQRLZLVSA-N 454.574 5.363 0 40 JKAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1Cl 12567073 IQOAMZITWPQOGJ-UHFFFAOYSA-N 480.070 6.185 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@@H]2CCCN2CC)cc1 12635652 FARPEEGHEHKJQH-DEOSSOPVSA-N 492.689 5.227 0 40 JKAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl 12789637 KJGLSCDQDQEAOR-OAHLLOKOSA-N 484.412 5.815 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)c2ccccc2)sc2c1CC[C@@H](C)C2 12915048 KWQSNBCZXYZULC-HOYKHHGWSA-N 491.609 5.895 0 40 JKAB CC1CCC2(CC1)NC(=O)N([C@H](C)c1nc3cc(Cl)ccc3n1Cc1ccccc1)C2=O 13028234 XYKDNNRORFOUOP-JHZJELJQSA-N 450.970 5.300 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13065195 OTGLNTQNRNZNFG-SANMLTNESA-N 484.648 5.443 0 40 JKAB COc1ccc(-c2cc(NC(=O)[C@H](CCSC)NC(=O)c3cccc(C)c3)ccc2OC)cc1 13074740 CGHURDBEZGPRLF-DEOSSOPVSA-N 478.614 5.169 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)c2n1 13095956 QTGDAFFSKBVCGP-HSZRJFAPSA-N 489.399 5.904 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1 13131752 UZTSBDMMRJSSJV-UHSQPCAPSA-N 463.556 6.409 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)COc2ncnc3c2cnn3-c2ccccc2)c2ccccc21 13147696 XRPZDTNVTPTKGO-UHFFFAOYSA-N 459.509 5.236 0 40 JKAB O=C(O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 13148217 LTLANNXFIZWWCA-MUUNZHRXSA-N 491.547 5.385 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)nc2-c2ccc(OC)cc2)cc1 13566621 TUOQZBSYTKDNCH-UHFFFAOYSA-N 461.518 5.337 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl 13634511 RRVAWSDRWHWLND-RYUDHWBXSA-N 471.310 6.125 0 40 JKAB CCC1=NN(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccc(Cl)cc2)c2ccccc21 13648571 ISWDUFIIGQAPFO-RUZDIDTESA-N 460.990 6.241 0 40 JKAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 14066895 FRKDGFNPIKONMP-CYBMUJFWSA-N 473.264 5.098 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(Cl)c(Cl)c1 14274968 PYNLPKDQILMUEN-ZZXKWVIFSA-N 486.207 7.087 0 40 JKAB Cc1cccc(Oc2nc(CSc3ccc(Br)cc3)nc3sc4c(c23)CCCC4)c1 14358019 FPWWNBNEKWPKIL-UHFFFAOYSA-N 497.483 7.726 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)c1 14398981 ZIDHQFVKTIEZKW-IBGZPJMESA-N 466.603 5.499 0 40 JKAB Cc1cccnc1NC(=O)c1nc(SCc2ccc(Cl)cc2)ncc1Sc1ccccc1 15835395 UYYRANNRECJOQJ-UHFFFAOYSA-N 479.030 6.529 0 40 JKAB Cc1ccc(Nc2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)s2)cc1C 15911006 QMSIDKZECWRANS-LLVKDONJSA-N 469.661 5.614 0 40 JKAB S=C(Nc1ccccc1)Nc1ccc(N(C(=S)Nc2ccccc2)c2ccccc2)cc1 16490016 QCASMLARGHESJG-UHFFFAOYSA-N 454.624 7.031 0 40 JKAB CC(C)c1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1 16903441 NWLUELWMPYZAFB-FCHUYYIVSA-N 487.575 5.259 0 40 JKAB CC(C)N1CCc2c(sc(NC(=O)c3nc4ccccc4s3)c2-c2nc3ccccc3s2)C1 17113403 KYOFPCAYPULPNC-UHFFFAOYSA-N 490.679 6.653 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 20151124 WUWNQPYXYCLUMK-WEVVVXLNSA-N 484.335 6.666 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2Cl)cc1Cl 20153041 IEJPIARCMPBDAO-UHFFFAOYSA-N 485.776 5.535 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2cc(Cl)cc(Cl)c2)cc1 22277060 LLUUPUXKONJLDT-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1cc(C)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)c(Cl)c2)c1 22569610 DDSFFVUZJQFNRH-UHFFFAOYSA-N 461.993 5.480 0 40 JKAB COC(=O)c1cc(C)sc1NC(=S)Nc1cn(Cc2ccc(Cl)cc2Cl)nc1C 22705416 ZEZBNLPVCWWQRK-UHFFFAOYSA-N 469.419 5.512 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4Cl)cc3)nc2c1 22752812 CPAUEINFSPNQBD-INIZCTEOSA-N 494.016 6.554 0 40 JKAB C[C@@H](NC(=S)Nc1cccc(Cl)c1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182542 SOXMHLCFKFUMNG-UZUQRXQVSA-N 489.085 5.779 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(OC)cc2)cc1 23299459 ROXLTRZVANSJCL-UHFFFAOYSA-N 482.584 5.341 0 40 JKAB CC1(C)[C@H](C=C(Cl)Cl)[C@H]1c1nc2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2n1 27024183 APSJIGFGOJKHMM-FNPKSKJISA-N 492.815 5.671 0 40 JKAB CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(C(=O)O)C[C@H](O)[C@]3(C)CC[C@]21C 31415489 JTBGJQZJEYVBJZ-YLXTXNMFSA-N 472.710 6.204 0 40 JKAB biogenic,in-vitro CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)cc2)cc1 32127198 KPTCEBCDMJANKG-UHFFFAOYSA-N 475.570 5.092 0 40 JKAB CC1CCN(c2nccnc2Oc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)CC1 33296696 AOJGFPPILSJUDT-UHFFFAOYSA-N 492.023 5.121 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)N=C2O)ccc1OC(=O)c1ccccc1 33567179 TYHYWOJLRCHSOC-RCCKNPSSSA-N 470.481 5.120 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1cccc(Cl)c1Cl 33706479 IPSYXVNSLRWTPY-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)cc1Cl 33738448 TVUHUOKHIDNGHZ-UHFFFAOYSA-N 476.216 5.651 0 40 JKAB COc1cc(COc2ccccc2/C=C2/SC(=S)N=C2O)ccc1OCc1ccccc1 34849068 DEXWUFKSCRIVDL-OEAKJJBVSA-N 463.580 6.182 0 40 JKAB Cc1nc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)nc(C)c1C 35107259 YXCRNTGLSAQEFL-ZAMSPZSWSA-N 494.711 6.440 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1)=NCC2 35623008 UMSHLNKUAPKISO-UHFFFAOYSA-N 499.489 5.834 0 40 JKAB COc1cccc(-c2csc(-c3cc(NC(=O)c4ccccc4Br)n(C)n3)n2)c1 35683045 DLTLBUACVYIHSH-UHFFFAOYSA-N 469.364 5.234 0 40 JKAB CC1=C[C@@]2(Nc3cc(C(C)(C)C)cc(Br)c3O2)c2c(C)nn(-c3ccccc3)c2O1 40546018 ASQGSVWCJDFAHK-DEOSSOPVSA-N 466.379 6.194 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccc(OCc2ccc(C)cc2)c1 40916332 VNYJELFZGUIMMM-SANMLTNESA-N 481.556 5.102 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1 44880915 SJMBEXVFJAIIHV-XMMPIXPASA-N 452.576 5.013 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2nc(-c3cccc(Cl)c3)oc2C)c2ccccc2OC)cc1 48989837 PBZUNGNWUBEVIV-UHFFFAOYSA-N 498.988 5.716 0 40 JKAB O=C(c1cc(Br)ccc1Cl)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317296 HZBAMBGDGHZAGK-UHFFFAOYSA-N 486.090 5.275 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)cc1C 57488931 MQNKLGZUURXEJD-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](CC)c3nnnn3C3CCCCC3)cc2c1 57640599 ZRJHSSDSKDETIX-MHZLTWQESA-N 484.648 5.736 0 40 JKAB C=Cc1ccc(Cn2cnc3sc(-c4nc(-c5ccc(Cl)cc5)no4)c(C)c3c2=O)cc1 67260333 BDNXCUABYQBFMT-UHFFFAOYSA-N 460.946 5.828 0 40 JKAB CCc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=N)n2CCc2ccccc2)cc1 100330651 MRMFHDWWKPRRHM-UHFFFAOYSA-N 459.615 5.630 0 40 JKAB Cc1cc(S[C@@H]2C(=O)[C@@H]3CC[C@]2(C)C3(C)C)nc(S[C@H]2C(=O)[C@H]3CC[C@]2(C)C3(C)C)n1 100928240 RVSIIOSSRAPLCS-KQFSIXEYSA-N 458.693 5.757 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1cccc(F)c1 102765031 BTMFSNWJQHGSAJ-NJYVYQBISA-N 457.288 5.184 0 40 JKAB CN=[S@](=O)(OCCCCCCCCCO[S@@](=O)(=NC)c1ccc(C)cc1)c1ccc(C)cc1 104206191 KKKWOVWJZWIUFO-CZNDPXEESA-N 494.723 6.511 0 40 JKAB Cc1c(Cl)cnc(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)c1Cl 104599127 SLSNTIMPLKHFDP-IMWZJCIKSA-N 473.400 5.717 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OC(=O)c1ccccc1Cl 106704318 DDKGPPBKXCCUIG-UCQKPKSFSA-N 493.968 6.113 0 40 JKAB O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1ccccc1Br 106726029 LFESCFZUCUWAND-AUWJEWJLSA-N 459.148 5.698 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@@H](C)CCCC(C)C 118932442 CCNIYQVWQJGGBH-CAKVLUBGSA-N 488.753 7.581 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 141188506 FVSGEHKYHOLXPZ-UHFFFAOYSA-N 456.995 5.040 0 40 JKAB CC(C)(C)C[Sn](CC(C)(C)C)(CC(C)(C)C)c1ccc(-c2ccccc2)cc1 195774205 TYIDHGQCUXACJQ-UHFFFAOYSA-N 485.344 8.148 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc(Br)c1OCC 214079077 VJOBVJHJLUONCT-WOJGMQOQSA-N 496.810 6.136 0 40 JKAB COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1OC 215702420 OUBQZWWOIRXYHN-ZHZULCJRSA-N 486.446 5.012 0 40 JKAB COCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]([C@H]3CC[C@@H]1C3)[C@@H](c1ccccc1)N2 222340169 CLBXEIKJMFXLKR-BYBKARKJSA-N 495.623 5.612 0 40 JKAB O=C(Nc1nnc(-c2ccccc2)s1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 222595929 LCSROQGZGXQLGV-DEOSSOPVSA-N 472.595 5.232 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 222706068 IBCQAYCLTCZJDB-FQEVSTJZSA-N 487.880 6.071 0 40 JKAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 222798858 GATSXPGWGOIOKE-SANMLTNESA-N 492.641 5.086 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1)c1ccc2c(c1)CCCC2 223056842 AHWYWYDJUXQVAT-DEOSSOPVSA-N 497.060 6.209 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 223165546 MMMOEBDRVNCDBJ-NRFANRHFSA-N 489.454 5.167 0 40 JKAB COc1cccc(N(CCCC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1 223174717 QJMOFZOGKJSDJJ-UHFFFAOYSA-N 470.616 5.031 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 223406610 NZJVOANHKIIFDV-NRFANRHFSA-N 465.034 5.434 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 223593733 GHLYXJVPWBYWEB-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)ccc21 223626547 DQWATXPOKGNHCS-UHFFFAOYSA-N 464.631 5.254 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccc(F)cc2)cc1 223724291 SGBXFYLDSIJZGJ-UHFFFAOYSA-N 474.557 5.220 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 223942145 VCSZJIIESKNMLQ-QFIPXVFZSA-N 465.421 5.404 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccccc1C 224098735 ISPUFWYZJOCDQI-UHFFFAOYSA-N 450.749 6.795 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1COc1ccccc1C 224104677 ZLMMBZLJTXHSFP-UHFFFAOYSA-N 485.967 6.719 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 224245388 VGOIVNDKSAGSFE-QGZVFWFLSA-N 467.462 5.416 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 224347852 BRAUQCITCXSXST-JWQCQUIFSA-N 460.002 6.735 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1cc(C)cc(C)c1 224530225 DDEOGZVJUPFWJD-UHFFFAOYSA-N 463.574 5.271 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224733485 WLUOXTBOBTWAQU-JOCHJYFZSA-N 452.664 5.403 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)c1 224756772 GOHOWFVOVWLEBH-LJQANCHMSA-N 471.439 5.085 0 40 JKAB Cc1cccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224820314 QJZWJBQEKGTWDM-AREMUKBSSA-N 497.466 6.009 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224865159 ZLDZHERZRFSXMV-IBGZPJMESA-N 475.460 6.101 0 40 JKAB C[C@H](CNC(=O)CCCN(c1ccccc1Sc1ccccc1)S(C)(=O)=O)c1ccccc1 224876037 YEPDXICDDHONOW-OAQYLSRUSA-N 482.671 5.304 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224903891 CRBFYFKUYJPMJQ-IBGZPJMESA-N 475.460 6.019 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)ccc1F 224906275 YLKYYIANIJSARW-RPWUZVMVSA-N 496.533 6.516 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1C1CCCC1 225026655 BPEQAFXSAKSQQO-YADHBBJMSA-N 468.420 6.019 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 225166711 NMPVIOZIZKUUBI-PMACEKPBSA-N 451.010 5.758 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 225309401 JKHWWCSFLQLOGS-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 225313046 MRNGTENQRKGUKW-GJZGRUSLSA-N 471.812 5.358 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)cc1NC(C)=O 225324706 VIKFYGWJJVMOQO-SXOMAYOGSA-N 497.624 5.325 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 225332087 KTJFGSLRMWVAPG-RUZDIDTESA-N 485.455 6.413 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C2CCCC2)N1c1ccc(OC2CCCC2)cc1 225366738 FHIXMFQMODTLLV-RRPNLBNLSA-N 472.658 6.497 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1NS(=O)(=O)c1ccccc1 225485943 CVVPVPSMCXDHMG-UHFFFAOYSA-N 496.639 5.192 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C2CC2)c1C 225544395 KVYPRHCOEKDLQZ-KAYWLYCHSA-N 487.673 5.399 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 225611832 IBTVVAXOEBZIDK-OAHLLOKOSA-N 471.425 5.308 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Cl)s1)Nc1cccc2ccccc12 225698410 BOVGEAFVILPYDG-RPWUZVMVSA-N 493.057 5.951 0 40 JKAB COc1cc(N2CCC(C)CC2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225920131 VYKMVIFWKORLGW-UHFFFAOYSA-N 472.014 5.122 0 40 JKAB CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Cl)c(-c4nc5ccccc5s4)c3)ccc21 257206388 BDEHVAUOKVOQGO-UHFFFAOYSA-N 484.002 5.191 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2)C1 257230434 GCHFJCHDRBEOHK-LJAQVGFWSA-N 456.586 5.037 0 40 JKAB COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccccc1Cl 408557828 OZNFMOUHLSABTR-QHCPKHFHSA-N 460.382 6.360 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)c1ccccc1F 408558620 SFVSROOEEJVVHY-UHFFFAOYSA-N 493.354 5.040 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2c(C)cccc2C)c1C 408583380 ZNTLSCJRPAZHIN-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1F)c1ccc(Cl)c(Cl)c1 408594735 QLVFTNGAUDPIQT-UHFFFAOYSA-N 497.375 5.284 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1c(C)cccc1C(C)C 408617599 BWHBNNXEUGONCU-UHFFFAOYSA-N 494.657 5.308 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2cc(Cl)ccc2C)cc1 408629919 KJZRIIZBGSAQFU-UHFFFAOYSA-N 487.021 5.578 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 408693223 PZQTZCPXEVFLJM-HSZRJFAPSA-N 472.994 5.554 0 40 JKAB Cc1ccccc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Br)cc2)n1 408697588 IGPVVDHDFQNPQC-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2cccc(Cl)c2)c1 408699949 XQXWYKPHFHFCIR-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]12 408719295 BSUMRTBQBSLNNQ-PSQNISHLSA-N 475.588 6.019 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCC(C)C)c3ccccc23)S1 408816534 YXIMITAWJOZDST-UHFFFAOYSA-N 451.999 6.599 0 40 JKAB CCOc1ccc(-n2c(SCCOc3ccc(C)cc3)nnc2-c2ccc(Cl)cc2)cc1 409096404 DEJWNFHDFXXJJG-UHFFFAOYSA-N 466.006 6.466 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)c(C)c2)cc1C 409104375 YLWNVRVDOXSMLK-UHFFFAOYSA-N 456.615 5.823 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 409108177 SEJHZQGJALZOIS-UHFFFAOYSA-N 487.387 6.035 0 40 JKAB COc1cc(CNc2ccccc2)cc(I)c1OCc1cccc(Cl)c1 409113427 FYKDOIKCADBNCK-UHFFFAOYSA-N 479.745 6.144 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O 409234219 JEGGHCOGERZBLP-WOJGMQOQSA-N 486.804 6.299 0 40 JKAB CN(c1ccccc1C(=O)Nc1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccccc1 409266019 JCSCQSNEQVZHLC-UHFFFAOYSA-N 479.783 5.180 0 40 JKAB CSc1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409330445 AHAQVMCXBHJUPW-UHFFFAOYSA-N 495.453 5.858 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O)c1ccc(Cl)cc1 409348099 PEIZSXCQTNMMPQ-YDZHTSKRSA-N 498.387 6.492 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409389245 NQYICVHWPKXLNB-UHFFFAOYSA-N 494.657 5.797 0 40 JKAB C[C@@H](NC(=O)NCc1ccccc1OCC(F)(F)F)c1ccc(NC(=O)c2ccc(F)cc2)cc1 518363711 MOJUTNUKMUVFEM-MRXNPFEDSA-N 489.469 5.580 0 40 JKAB CCCCc1ccc2c(c1)[C@H]1O[C@@H](COc3ccccc3Cl)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264533 GKLDOJOEBOEBQP-RJADORODSA-N 458.982 6.080 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3cccc(OCCCn4ccnc4C)c3)C2)c1 585274131 RWXGLASCBAJFRP-MHZLTWQESA-N 484.040 5.028 0 40 JKAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)CC1 585287884 UNJFXLFKIGXYEF-IVHGUIJPSA-N 478.460 5.942 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)c2cc(C3CC3)nc3onc(C)c23)Cc2ccccc21 643553562 ZYZBDVNAPYCTFD-UHFFFAOYSA-N 460.578 5.368 0 40 JKAB Cc1ncc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cc1C(=O)Nc1ccc(F)cc1 1777699068 MBXPCHYYQRPOOA-UHFFFAOYSA-N 458.443 6.041 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4)c(Cl)c3N2)cc1 674834 SPIVNILPLWYUBP-DLBZAZTESA-N 464.875 5.135 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1 676952 CLTSPAABLOHBOD-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn2c1N[C@H](c1ccc(C)cc1)C[C@H]2C(F)F 900745 YJZGDVGPSYQXCM-FPOVZHCZSA-N 468.548 6.113 0 40 JKAB Cc1ccc(C)c2c1[nH]c1nc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)nnc12 906432 LZVGQBHUWZMZOJ-UHFFFAOYSA-N 465.888 5.526 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 922423 FLCYEARGISOZJA-QHCPKHFHSA-N 456.608 5.715 0 40 JKAB COc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 925234 UTBMACSUQYQGQE-UHFFFAOYSA-N 491.592 5.375 0 40 JKAB COc1ccccc1NC(=O)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1371666 VUTHSWXKEDIEEY-UHFFFAOYSA-N 455.558 5.430 0 40 JKAB COc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1383591 BZEBOBOILYCHPX-UHFFFAOYSA-N 498.910 5.201 0 40 JKAB CC(C)(c1cn(Cc2ccccc2)c2ccccc12)c1cn(Cc2ccccc2)c2ccccc12 1617698 ZEQAMDLBQXIIDY-UHFFFAOYSA-N 454.617 8.019 0 40 JKAB O=C(COC(=O)c1ccccc1Br)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1936361 RDPYTIFQQXQROT-UHFFFAOYSA-N 472.722 5.129 0 40 JKAB Cc1c(CCC(=O)NCC2CCC(C(=O)O)CC2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2103137 OVLBBQYBVGJVMU-UHFFFAOYSA-N 487.552 5.454 0 40 JKAB biogenic COc1ccc(OC)c(-c2nc(C(=O)NCc3cccc(Cl)c3)cc3c2[nH]c2ccccc23)c1 2112435 RAMUBCXOCGNHKY-UHFFFAOYSA-N 471.944 5.984 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 2236958 KHARAXRJMQKUCY-UHFFFAOYSA-N 474.348 5.506 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(C(C)(C)C)cc1)N(c1nc(C)c(C)s1)C3=O 2377622 WPRDMWJTTQOROD-QFIPXVFZSA-N 458.583 6.222 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1 2441317 DLXKUCUYPKOQMU-UHFFFAOYSA-N 466.994 5.841 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccccc2Cl)cc1 2447707 UFMGCLQNSIACRF-UHFFFAOYSA-N 460.817 7.495 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1 2450528 BRRKNPLQTHNJTQ-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CCn1c(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2cc(C(=O)O)ccc21 2641851 DVOKYTAIOAJBRZ-UHFFFAOYSA-N 475.599 5.415 0 40 JKAB Cc1ccc(Nc2nc(COC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cs2)cc1 2652017 USQVCQOGXPDGGT-UHFFFAOYSA-N 493.610 5.377 0 40 JKAB CCOc1ccc(-c2nnc3c4cc5c(cc4n(Cc4ccc(C)cc4)cc2-3)OCCO5)cc1 2693392 RVDFVSTYCRNJIG-UHFFFAOYSA-N 451.526 5.730 0 40 JKAB Cc1ccc(C)c(CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)c1 2720048 FINFBQPCVOLFQR-UHFFFAOYSA-N 459.434 5.552 0 40 JKAB Cc1ccccc1Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(Br)cc2)c2ccccc21 2722258 HWANKCHOMMHXRT-UHFFFAOYSA-N 497.414 5.173 0 40 JKAB Cc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)c(Cl)c2-c2ccc(Cl)c(Cl)c2)cc1 2733375 QEYOEUPPFUSZNU-UHFFFAOYSA-N 482.625 8.782 0 40 JKAB Cc1nc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2c3c(sc2n1)CCCC3 2888959 VIVMSQBKYKNDEZ-UHFFFAOYSA-N 471.957 6.282 0 40 JKAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccc(Cl)c(Cl)c1 3223251 LCQIWDKEGDHHIS-UHFFFAOYSA-N 473.381 6.168 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2o1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3261862 JWYKAWPCHPDUDX-UHFFFAOYSA-N 471.888 5.067 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 3262038 YXRIQEAQXDQIPB-KRWDZBQOSA-N 484.568 7.054 0 40 JKAB COc1ccc(Cl)cc1-n1c(SCC(=O)C(C)(C)C)nc2sc3c(c2c1=O)CC[C@@H](C)C3 3342284 XLRPHRUGNHEBAY-CYBMUJFWSA-N 491.078 5.941 0 40 JKAB C[C@H]1S[C@H](c2ccc(Cl)cc2)N2C(=O)[C@@H](C)S[C@@H](c3ccc(Cl)cc3)N2C1=O 5663030 WOHIDDDPTUIVHH-MWRFHTASSA-N 453.416 5.534 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)c1ccccc1 6348615 VFNMANPOZIKRFH-RPBOFIJWSA-N 463.603 5.130 0 40 JKAB Cc1cccc(NCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccccc2)c1 6442601 IHBYNDAVMOJBAR-UHFFFAOYSA-N 479.609 6.072 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1c1ccc(Cl)c(Cl)c1 8424972 HKZJOQDKDBQOAY-SRZZPIQSSA-N 474.340 6.952 0 40 JKAB COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccc3cccnc13)c1ccccc12 8439309 ZLOJHUIJUBUOES-UHFFFAOYSA-N 490.537 5.047 0 40 JKAB Cc1c(Cl)cccc1Nc1nn2c(=O)c3ccc(C(=O)NCCC4=CCCCC4)cc3nc2s1 8593253 KSEMQSDJMBDSHI-UHFFFAOYSA-N 494.020 5.630 0 40 JKAB O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 8666882 LPAZAOYYMGNVNG-FSNWXROXSA-N 497.662 5.806 0 40 JKAB O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1-c1cc(-c2ccc(Cl)cc2)c2ccccc2n1 8716708 BAGMHHTYVWVUGP-UHFFFAOYSA-N 493.393 8.384 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)c3cccc(Cl)c3n2)cc1 8722019 KAEIFRVUZUFLRI-UHFFFAOYSA-N 484.766 7.210 0 40 JKAB C[C@H]1C[C@@H](C)CN(C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)C1 8754266 KZNBPVRNIXGECF-DAYGRLMNSA-N 494.271 5.658 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810142 IBUYQCPWUMVCGM-UHFFFAOYSA-N 460.958 5.657 0 40 JKAB Cc1c(-c2ccc(-c3cccc(C(F)(F)F)c3)o2)nc2ccc(Br)cc2c1C(=O)O 8819030 VOMKLJVDOOJIMZ-UHFFFAOYSA-N 476.248 6.950 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cc(C(F)(F)F)ccc1Cl 8832273 MGVTUJMQBXQCAR-ZZXKWVIFSA-N 460.666 7.578 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)cc1 8835317 JBAMTZXEPIUNIR-UHFFFAOYSA-N 475.570 5.762 0 40 JKAB Nc1c(C(=O)OC[C@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(OCc2ccccc2)cc1 8871052 BPXJCGKGCQOGDK-JOCHJYFZSA-N 494.551 5.071 0 40 JKAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1cccnc1 8887399 VIKZCSAIGJDRIK-PXDATVDWSA-N 489.689 5.665 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)ccc3o2)c1 8899895 LKSOAVZXYWDOMA-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c(C)cc1I 8900697 MCPYIDQPMRZHPU-UHFFFAOYSA-N 496.142 6.183 0 40 JKAB O=C(COc1ccc(Br)cc1)N(Cc1ccc(Cl)cc1Cl)C[C@H]1CCCO1 8916904 JDTBKQGZIPWWOB-GOSISDBHSA-N 473.194 5.343 0 40 JKAB COC(=O)c1c(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Cl)sc2c1CCC2 8917107 HDHFSBLKCTZVJW-UHFFFAOYSA-N 474.007 5.320 0 40 JKAB CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 9011702 NBSSBMYZHQTQOK-MHZLTWQESA-N 486.597 5.570 0 40 JKAB COc1cccc(Nc2nnc(SCc3csc(N(C(C)=O)c4ccc(C)cc4C)n3)s2)c1 9111742 QMLMISITEBLRLO-UHFFFAOYSA-N 497.671 6.341 0 40 JKAB CCc1ccc(-c2nc3c(c(SCc4cccc(C)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116413 MNGZFFLZTLTQCU-UHFFFAOYSA-N 469.610 6.199 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c1 9126513 BGTUECDKLHLDJK-UHFFFAOYSA-N 463.006 5.994 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc(C)c1 9232731 QDGPDSQENMDPOE-MYYYXRDXSA-N 459.567 6.128 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c(-c3ccc(Br)cc3)cnn12 9261243 QSJGYFDTIJXHIT-UHFFFAOYSA-N 487.106 7.151 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccc(F)cc1 9295259 OSRBFRRDIZMVMK-VXKWHMMOSA-N 495.967 5.047 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C)cc1 9295673 XGKBOEAEUFBHBQ-OYKKKHCWSA-N 479.985 6.473 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccccc2)cc1C 9296236 AKEFNPMQBJECBK-UHFFFAOYSA-N 450.405 6.606 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2Cl)cc1 9367629 YPOOCJGFDIQQGE-JOCHJYFZSA-N 489.822 5.951 0 40 JKAB CCCCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCC3 9373296 YGHIZAJCUXOLTO-UHFFFAOYSA-N 483.446 5.179 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12 9413924 PPZSKUJGQIJXGW-UHFFFAOYSA-N 489.890 6.693 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1 9434608 BEFNSJBCSCGZED-UHFFFAOYSA-N 453.376 5.136 0 40 JKAB CCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2c1 9445953 GQWKVWOKOOUHLJ-UHFFFAOYSA-N 455.772 7.677 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccccc1 9478781 AYOPOLLLXCLXSD-ZEQRLZLVSA-N 473.001 6.522 0 40 JKAB CCCOc1c(Cl)cc(C(=O)N2CCCc3c(C(=O)NC(C)C)cccc32)cc1OCC 9513828 DWEQWENDYLWOQJ-UHFFFAOYSA-N 458.986 5.259 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1 9572405 YBUXULLGHKYBSG-UHFFFAOYSA-N 489.454 5.098 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c2ccccc2S1 9620297 MDWIOPAXVCCXCO-OAHLLOKOSA-N 456.662 5.275 0 40 JKAB CC(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1 9622926 KHPMCNMPEJHZDP-UHFFFAOYSA-N 496.679 6.338 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2cccc(O)c2)cc1 9679308 KIOFNWXXMVGFFB-VWLOTQADSA-N 453.498 5.017 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC(C(=O)N3CCCCCC3)CC2)cc1 9683014 NSPBKUVBZVHFTB-UHFFFAOYSA-N 472.633 5.163 0 40 JKAB CCn1c(SCC(=O)N(Cc2ccccc2)c2nc3c(C)cccc3s2)nnc1C1CC1 9748440 MBPXERJMXVQKPM-UHFFFAOYSA-N 463.632 5.419 0 40 JKAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 9817423 LJDPIFJWQOAZQI-IBGZPJMESA-N 473.558 5.300 0 40 JKAB Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(NCCc3c[nH]c4ccccc34)n2n1 9831117 JUNLACRSFFKFAL-UHFFFAOYSA-N 486.583 5.314 0 40 JKAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccnn2C2CCCC2)c1 9884369 ZUGSHYIOTCETBH-UHFFFAOYSA-N 466.607 5.246 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2ccc(C)cc2)cc1 10111905 ODLIMZKZXXUDLW-NRFANRHFSA-N 494.657 5.374 0 40 JKAB CSc1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(C)cc1 10327142 KIJMRVJDODKJRX-KRWDZBQOSA-N 452.601 5.109 0 40 JKAB CCCc1cc(O)nc(SCc2csc(N(C(C)=O)c3c(C)cc(C)cc3Cl)n2)n1 11443271 FBGGNNMJIVACOZ-UHFFFAOYSA-N 463.028 5.838 0 40 JKAB Cc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3c(C)cccc3C)n2Cc2ccccc2)cc1 12492304 QLEWDVDRKOOIDE-JOCHJYFZSA-N 486.641 5.950 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1S[C@@H](C)C(=O)N[C@H](C)c1ccc(F)cc1 12546545 BLNHUWAISUMWPB-MOPGFXCFSA-N 494.035 6.998 0 40 JKAB Cc1cc(C)cc(NC(=S)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1 12621099 FQMRNWXBVCPCMC-UHFFFAOYSA-N 480.442 6.220 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Nc2ccc(N3CCCCC3)cc2)sc2c1CCCC2 12638627 CWJAXQXXDQAPAF-KRWDZBQOSA-N 455.624 5.233 0 40 JKAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1cc(-c2cccs2)nn1-c1ccccc1 13097328 NWRLDKUSAYXDSM-UHFFFAOYSA-N 491.926 5.510 0 40 JKAB CCCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(OCC)cc2)c1C 13108040 ZPPMFHVGAOOHMC-UHFFFAOYSA-N 488.657 6.445 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cs1 13113004 GSWAYFYKYAODSF-UHFFFAOYSA-N 497.955 6.143 0 40 JKAB Cc1ccc(-n2c(S[C@H](C(=O)N3CCCC3)c3ccccc3)nnc2-c2ccncc2)cc1C 13113328 FBXZLQYRTMJCKZ-DEOSSOPVSA-N 469.614 5.402 0 40 JKAB COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3s2)cc(OC)c1OC 13306385 SGCNKYPFNPOEBY-HSZRJFAPSA-N 473.554 5.245 0 40 JKAB COc1ccc(CN(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 13502292 XROSRGYIBDMYMO-SANMLTNESA-N 475.564 5.062 0 40 JKAB CC(C)(C)c1ccc(NCc2cc3c(-c4ccc(F)cc4)nn(-c4ccccc4)c3[nH]c2=O)cc1 13564726 ZXAGXTXMDXWMIO-UHFFFAOYSA-N 466.560 6.430 0 40 JKAB Cn1ccnc1SCC(=O)N1C[C@@]2(CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]32C)OC1(C)C 13640527 LIZKCSLUUVROPR-VFZVCRERSA-N 499.765 6.279 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716774 WJKOLPLQBLJLOR-SFHVURJKSA-N 462.921 5.159 0 40 JKAB CC[C@@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716828 USXQIVMFTGBXLT-SFHVURJKSA-N 463.814 5.447 0 40 JKAB Cc1cc(C)nc(-n2nc(-c3ccc(Cl)cc3)c3c2N=C(O)C[C@@H]3c2ccc(C(=O)O)cc2)n1 13727444 GGLYZNXRLZIYPM-LJQANCHMSA-N 473.920 5.421 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc1 13769606 CEGJJBMWMDOIIW-BWKNWUBXSA-N 493.357 5.819 0 40 JKAB O=C(CSc1nc(O)c(C(c2ccccc2)c2ccccc2)c(=O)[nH]1)Nc1ccc(Cl)cc1 13774162 VBRBUWYPZHYAHJ-UHFFFAOYSA-N 477.973 5.040 0 40 JKAB Clc1ccccc1-n1nc(-c2cccc(Br)c2)cc1-c1cccc(Br)c1 13960775 UBQCUGGZXGSLFM-UHFFFAOYSA-N 488.610 7.385 0 40 JKAB Clc1ccc(-c2cc3ncnc(NC[C@@H](c4cccs4)N4CCOCC4)c3s2)cc1 14074933 JXJHGAAZNFPBIT-SFHVURJKSA-N 457.024 5.559 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 14413257 FEQOMTWZMBPWFA-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB Cc1nn(-c2ccc(C(=O)N(Cc3ccccc3)Cc3nc4ccccc4c(=O)[nH]3)cc2)c(C)c1Cl 14706896 IOEHOEWLJLCCLB-UHFFFAOYSA-N 497.986 5.222 0 40 JKAB C/C(=C\c1ccccc1)[C@@H]1C(=O)N(c2ccccc2F)CC(=O)N1c1ccc(Br)cc1 15412580 QKGGPBNYEMOMTL-VUNQTZOZSA-N 479.349 5.440 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1ccc(Cl)cc1 16284534 CYGJDTAMKRSVEB-UHFFFAOYSA-N 471.973 5.662 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@](Cl)(SOCc2ccccc2)Sc2ccccc2)cc1 17120321 YODDNSINJDGVCX-OAQYLSRUSA-N 451.034 6.276 0 40 JKAB CCC(C)(C)c1ccc(OCCCC(=O)N2CCN(Cc3ccccc3)CC2)c(C(C)(C)CC)c1 19790498 ZJSFLAKKZDDNHE-UHFFFAOYSA-N 478.721 6.565 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1C 19927906 CIQCFSYGSXGZMJ-FCVQMFHESA-N 481.596 5.823 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(CSc3nc(-c4ccc(Br)cc4)n[nH]3)o2)cc1 19927910 BYARRKWXMIDWOA-UHFFFAOYSA-N 470.396 5.874 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 19935693 LATVUKUJALDIEN-UHFFFAOYSA-N 474.941 5.308 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2ccc(OC)c(OC)c2)N2CCOCC2)cc1 20218847 BHZARERXPNGGBV-RUZDIDTESA-N 496.629 5.065 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 20241829 DDWMKJXIGANRLL-UHFFFAOYSA-N 464.407 5.019 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 20460973 KAKHUAAFHRKNHB-LJAQVGFWSA-N 484.621 5.405 0 40 JKAB COc1ccc([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 20485494 RTYLJYZKDCZOIU-QLXKLKPCSA-N 481.017 5.614 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CCCCC2 20549819 MCPCIQMZNTZITG-UHFFFAOYSA-N 484.445 6.687 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 21580065 LSUSZTMMSAEWEE-UHFFFAOYSA-N 458.587 5.663 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)nn12 21595561 YYIMXEDXEIBBAQ-VQHVLOKHSA-N 496.379 6.380 0 40 JKAB CC(C)CCn1c(SCc2nc(-c3cccc(Cl)c3)no2)nc2c(oc3ccccc32)c1=O 21658260 RTDFFYLWTIBGOQ-UHFFFAOYSA-N 480.977 6.185 0 40 JKAB CCCCn1nnnc1NCc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1 22109579 GWPNDPYBBBSPIO-UHFFFAOYSA-N 450.370 5.370 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)/C=C/c2cc(Br)ccc2OC)cc1 22754489 LPCLLAFWSOXVSM-IZZDOVSWSA-N 495.373 5.276 0 40 JKAB Cc1ccc([C@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCC(Cc3ccccc3)CC2)cc1 22852378 HUYDRVSRNOFFGP-XMMPIXPASA-N 484.625 6.109 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)N1Cc1cccs1 23226930 ZGZOZDICUKYPDX-AREMUKBSSA-N 499.433 7.404 0 40 JKAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 32623764 JHUIETCDVAVJFX-NRFANRHFSA-N 493.818 6.030 0 40 JKAB COc1cc(/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)ccc1OCC(C)C 33039445 UJXGVJFHYZMTSX-FSJBWODESA-N 485.536 5.182 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)c3ccc(F)cc3)N(c3cccc(OC)c3)C2=O)cc1 33367257 JITBNTCQCDOFII-OEAKJJBVSA-N 476.529 5.203 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccc(F)cc2)cc1 33375037 NCNNMEFZXXRHDM-UHFFFAOYSA-N 470.566 5.182 0 40 JKAB CC[C@H](C(=O)Nc1cc(-c2nc(-c3ccc(OC)c(OC)c3)cs2)nn1C)c1ccccc1 35683141 UZRVURJIGOOEED-SFHVURJKSA-N 462.575 5.360 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)c3)oc2c1 57312983 RPNKGECKUSAFIB-UHFFFAOYSA-N 456.586 7.205 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1C 67217414 IJHWERWMWYZKIR-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB C=Cc1ccc(CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccc(OC)c2)cc1 67259834 ZTWFSZLFIWENNN-UHFFFAOYSA-N 454.551 6.135 0 40 JKAB CCN(CC)CCCNC(=O)c1ccc2onc(-c3csc(-c4ccc(OC)cc4)n3)c2c1 96037884 KAZVBWJZOJFUEG-UHFFFAOYSA-N 464.591 5.089 0 40 JKAB Cc1ccccc1Nc1nn2c3c(c(C)nc2c1C(=O)Nc1ccccc1)C(=O)CC(C)(C)C3 96191586 SHASLOUZDCNFQX-UHFFFAOYSA-N 453.546 5.497 0 40 JKAB Cc1ccc(NC(=O)C2=C(c3ccc(C(C)C)cc3)n3c(nc4ccccc43)N[C@H]2C)c(C)c1 96191721 DBSLKRHPOJJGES-FQEVSTJZSA-N 450.586 6.489 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc1 100567749 YJSCQNQNWZNVRD-DEQYAXRXSA-N 489.997 5.036 0 40 JKAB CCc1cccc2c(C(=O)CSc3nnc(-c4cccs4)n3[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c[nH]c12 102315598 GJHBCHGDJNOPEN-VKRLORBYSA-N 490.698 7.023 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2ON1c1ccccc1 102755040 ZJLRIAFKGZDUFS-KMDXXIMOSA-N 492.362 5.834 0 40 JKAB O=C1/C(=C/Nc2nc3ccccc3s2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 102944473 WISYFXLQDXUQNL-DTQAZKPQSA-N 465.456 5.955 0 40 JKAB CCCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3C(F)(F)F)CC2=O)cc1 103717812 JPMLVFGNHJXTOH-ZDUSSCGKSA-N 485.300 5.248 0 40 JKAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(C)c2)=N[C@@H]1c1ccc(SC)cc1 103828897 ZLAWEHLCSYTIHK-HSZRJFAPSA-N 483.659 5.235 0 40 JKAB CCCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OCC 106680939 DQKOWPJCGMHKJO-UYRXBGFRSA-N 476.392 5.873 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](c5cc(C(F)(F)F)n(C(C)=O)n5)[C@@]4(C)CC[C@@H]32)C1 118915688 BXVQIEJJUANJMC-NTZZUUETSA-N 492.582 6.540 0 40 JKAB in-vitro CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CC[C@@H](C)CO4)[C@H](C)[C@@H]32)C1 118917293 LVRAKYNQYKVPIK-DYTVPITMSA-N 458.683 6.365 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC([C@H]6C[C@H](C)CN6C(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 118918075 SUEGNJCEKLWPFO-QXWDQIJTSA-N 495.704 6.037 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1)Nc1cc(C(F)(F)F)ccc1Cl 139003731 XMHYSOSIJQYLGV-HNNXBMFYSA-N 490.865 5.047 0 40 JKAB CCCC[Sn](CCCC)(CCCC)c1ccc(N2CCN(C)CC2)cc1 169811563 CQCNLWRKXQBKNU-UHFFFAOYSA-N 465.314 5.495 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)c(Br)c3)C2=O)c1 214623786 PPDUFNNHPULHJU-OEAKJJBVSA-N 494.410 6.573 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 222536845 NGPRMLOLBLYMAA-RUZDIDTESA-N 499.051 5.738 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 222788044 KTDYWGXYGLQKSM-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)cc1 222828239 UVFCUYJNJIZJTC-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc2Cl)cc1 222934356 ZMHXCJXVNYUBJB-SFHVURJKSA-N 483.033 5.819 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccc(C)cc3)ccc21 223192973 MEBFQBOBFUPUDW-BWAHOGKJSA-N 463.537 6.125 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 223317127 IGOWQVFWWMSWDU-RBJSKKJNSA-N 488.697 5.950 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2ccc(C)cc2)cc1 223417176 JVZFPKKGAWUXOK-QHCPKHFHSA-N 494.657 5.392 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c5c(cccc35)CC4)ccc2Cl)c(C)c1 223966705 WPRNVZWHPZGJFC-UHFFFAOYSA-N 491.012 6.262 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1cccc(Cl)c1 224151456 XLOKFRPSUBIGCO-UHFFFAOYSA-N 475.997 7.331 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 224192781 GTQABHORGNRHRW-VWLOTQADSA-N 463.021 5.437 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 224329535 MYPSQPKUPVQNSO-RPBOFIJWSA-N 493.463 6.919 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224437807 ODXZUOTZRQGQLX-IBGZPJMESA-N 476.231 5.786 0 40 JKAB COc1cccc(CN(C(=O)CSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224616564 UGWSAYMZXBKRGM-SANMLTNESA-N 490.669 5.342 0 40 JKAB Cc1ccccc1CN(C(=O)CCCSc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCCC1 224701610 ZZKXNJDSROXYMH-NRFANRHFSA-N 487.109 6.387 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 224778143 OUQAGYRALJAUJT-FQEVSTJZSA-N 457.014 5.365 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 224916874 QCMQRMASDFJBGC-HHHXNRCGSA-N 491.031 5.418 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 224928199 JWMFXDMDZPXMFA-XMMPIXPASA-N 482.983 5.023 0 40 JKAB Cc1ccc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c1 225051306 XQHBYWDSQIAPOM-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 225122092 ITGDTPDCAVBGGH-AREMUKBSSA-N 466.691 5.875 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 225308991 BKFQGJLIRMAFPS-FQEVSTJZSA-N 453.435 5.419 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 225328911 INHSYMSWDJFLOD-OAQYLSRUSA-N 485.452 5.699 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225339490 IOBADAONNUGNDP-MOPGFXCFSA-N 477.476 6.381 0 40 JKAB C[C@@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)C1 225574576 ICLXPSCAWQGIJH-OAQYLSRUSA-N 454.586 5.013 0 40 JKAB C[C@@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1 225579849 CKHGHCGIZFOEHO-HXUWFJFHSA-N 457.014 5.280 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225596756 LPMUTFIQBFJFQK-SANMLTNESA-N 495.088 5.576 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 225718143 USTXVILAXHUZPG-CLOONOSVSA-N 491.503 6.772 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3nnc(SCC(C)C)s3)c2)cc1 225767903 FCMYDEOYTBSEBT-UHFFFAOYSA-N 497.067 5.301 0 40 JKAB Cc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3cccc(Nc4ncccn4)c3)C2)n1 257260996 LFIZOZAMHJLFQA-OAQYLSRUSA-N 466.545 5.131 0 40 JKAB O=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Br)cc2)nc1COc1ccccc1Cl 257275455 NPMFOWNWBBJKFB-LJQANCHMSA-N 488.769 5.511 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3cc(-c4ccc(F)cc4)no3)C2)o1 257286883 PNLYNVRLGWWTFR-LJQANCHMSA-N 461.493 5.088 0 40 JKAB O=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]([C@H](Nc2ccc(F)cc2)c2ccc(Cl)cc2)C1 257308469 TWVFQHPMVCQGAA-UBFVSLLYSA-N 468.956 5.652 0 40 JKAB CC(C)c1cccc(N[C@H]2CC[C@@H](C(=O)N(CC(=O)O)Cc3c(F)cccc3Cl)CC[C@@H]2O)c1 257317492 VJYCITWQQYTMIQ-CQLNOVPUSA-N 491.003 5.048 0 40 JKAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)c3ccccc3Cn3cccn3)C2)n1 257328534 XGBXLONQFZYTJE-QFIPXVFZSA-N 452.558 5.022 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 260723095 WSKNFBCTKZATRU-ZWKOTPCHSA-N 473.090 5.232 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccn(C)c3)cc2Cl)C1 260925530 VHSLFQCOSFMJMK-HCSNEJDQSA-N 480.081 5.733 0 40 JKAB CCCOc1c(Br)cc(CNc2ccc(Br)c(Cl)c2)cc1OC 391590472 MGSPPNOKKUKPLV-UHFFFAOYSA-N 463.597 6.275 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1 408547331 IMXNXGAFESEAHS-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB O=C(COc1ccc(CNc2ccc(Br)c(Cl)c2)cc1Cl)Nc1ccccc1 408556560 JNLBVCIPYNMOGF-UHFFFAOYSA-N 480.189 6.386 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1 408575296 UCFWMSIXFJJSFJ-BMRADRMJSA-N 481.602 6.750 0 40 JKAB O=C(Nc1cccc(Cl)c1)C(=O)Nn1c(C(=O)Nc2ccc(F)cc2)cc2cc(Cl)ccc21 408582787 XTCCWUQJNZZKOB-UHFFFAOYSA-N 485.302 5.048 0 40 JKAB COc1cc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)c(OC)cc1Cl 408613277 WCIVVDSZHFKWRO-AREMUKBSSA-N 497.016 5.426 0 40 JKAB C[C@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408629446 BJUFZFXMAMCTMM-OAHLLOKOSA-N 491.396 5.018 0 40 JKAB C[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C1)C(=O)c1ccccc1 408637348 IUUPOUHAWFYJGY-UNMCSNQZSA-N 485.580 5.944 0 40 JKAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)CC2=O)cc1 408648389 YAIXCRJZWVBTNH-KRWDZBQOSA-N 450.922 5.523 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1Cl 408661581 QXVBRELOVIJDGJ-AGYDLCDTSA-N 468.767 5.746 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c(OC)c1 408670321 ZHZJGKOUSSEWQW-VAXXYWNWSA-N 497.588 5.117 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(F)cc2)c1 408696181 XJMZHRVOBJMIJZ-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)cc3)nn2-c2ccc(Br)cc2)cc1 408696339 ZZBDFSKABCIPSN-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2cccc(Cl)c2C)c1 408698686 RJGAXFOPWCBZTI-UHFFFAOYSA-N 480.351 5.898 0 40 JKAB CCN(c1ccc(C(=O)Nc2cc(C)ccc2C)cc1)S(=O)(=O)c1ccc(SC)cc1 408701476 YNLRBEQEEIDUHW-UHFFFAOYSA-N 454.617 5.493 0 40 JKAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1 408775989 LUFSOPWBELJTAC-CMISJSSVSA-N 460.599 5.826 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccccc2C)=N[C@@H]1c1ccccc1 408990947 PDUDIKRURIEIJU-RUZDIDTESA-N 485.609 5.342 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(Br)c3)C2=O)cc1 409017088 VBQMWCJQCPGROT-MOSHPQCFSA-N 496.386 5.223 0 40 JKAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 409028393 MYFVNMNMGHUJTB-UHFFFAOYSA-N 487.767 5.620 0 40 JKAB CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccc(F)cc2)C1=O 409053241 NKMQKZWSYSUNNY-PDGQHHTCSA-N 466.328 5.102 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)Cc2ccccc2Cl)cc1 409092562 VMTRLWCNAIUIRC-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB CCc1ccccc1NCc1cc(Br)ccc1OCc1ccc(Br)cc1 409110121 RPJWMAANMKQDKV-UHFFFAOYSA-N 475.224 6.965 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C1\C(=O)N(CC(C)C)c2ccccc21 409116459 JBIDXBIMJZCNCO-SXGWCWSVSA-N 465.185 5.763 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1 409143536 FQJGZSCHMYSUCW-QFIPXVFZSA-N 453.947 5.739 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OCC 409150450 BXQNZUXPUNWQRH-KQWNVCNZSA-N 498.601 5.338 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(C)C)cc3)C2=O)cc1Cl 409178008 KEHVMNYDNVYBKE-JMIUGGIZSA-N 458.967 5.358 0 40 JKAB Cc1ccc(C(=O)OCC(=O)c2cccs2)cc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 409180830 VYYXIZOOHCIOLN-UHFFFAOYSA-N 474.321 5.204 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1c(F)cccc1Cl 409181003 XUGBGWXHSPDDSZ-UHFFFAOYSA-N 452.831 6.069 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409221953 ACQCUEYADZYWOM-CIAFOILYSA-N 466.896 5.160 0 40 JKAB CC[C@H](C)Oc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 409234998 AKSCGFPVMCTLQB-BKQORJHRSA-N 473.367 5.036 0 40 JKAB COc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1Cl 409268548 VNNSXYRUXHSXMQ-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CSCc2ccc(F)cc2)n1C 409360138 LMDNODOSDSRWSM-UHFFFAOYSA-N 450.992 5.080 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)c2ccccc12 409374303 LXOLAHRTANQPDR-LPYMAVHISA-N 460.555 5.449 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccc(F)cc1 409375262 HZZBSAAQBDXVBA-UHFFFAOYSA-N 463.336 6.161 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1)c1cc(C)cc(C)c1 409387489 BKSIKNRQRXXZQW-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2)CO[C@H]1c1ccc(OCC(=O)Nc2cccc3c2CCCC3)cc1 585293214 SCOFUQBAIHUQPX-OBWKWBNQSA-N 483.652 7.100 0 40 JKAB CC(C)CCN1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)c1ccc(OCC(C)C)cc1)C2 643567547 LANKCLFHQOPBMK-SXOMAYOGSA-N 477.693 6.059 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCc3ccccc3Cl)Cc3ccccc31)N2C 643577544 SNHBOVHJBQBSDZ-RPWUZVMVSA-N 482.068 5.301 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2nc([C@H]3CCCN3CC(=O)N3CCc4ccccc43)cs2)cc1 1615189518 XJSQRKYXGRCXLG-XMMPIXPASA-N 488.657 5.419 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 727641 WLMUAFJTPMRGPA-UHFFFAOYSA-N 470.399 5.194 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1)C(c1ccccc1)c1ccccc1 831405 FFXXVTQXIVGGII-NDEPHWFRSA-N 473.576 5.666 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)o2)cc1 876109 LVUXETOJDRVUBQ-UHFFFAOYSA-N 459.612 5.243 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)n2C)cc1 880971 OXKJSDDWIHDAKT-UHFFFAOYSA-N 495.029 6.066 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1ccccc1C(F)(F)F 883825 DSLSQUZSELMIJT-UHFFFAOYSA-N 457.399 5.912 0 40 JKAB CCOc1cc(NC(=O)c2ccc(OC)cc2)c(OCC)cc1NC(=O)c1ccc(OC)cc1 929332 BUYTVELYKPWLBN-UHFFFAOYSA-N 464.518 5.006 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)Nc2ccc(C)cc2C)cc1 1224670 FDHVPXCNMDINRV-UHFFFAOYSA-N 485.653 6.170 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 1331579 GLEZFVXZLAQFCU-NDEPHWFRSA-N 486.612 5.825 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cc(C)ccc1C 1332265 OLUCRHSOSJFOKD-DEOSSOPVSA-N 476.690 5.445 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)Nc5ccccc5F)nnc4c23)C1 1339650 VYCUDKZVXHQFGK-GFCCVEGCSA-N 467.595 5.211 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1OC 1341640 UXDYFIRNOKRHPD-RUZDIDTESA-N 480.536 5.273 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375080 CNWJYTBXFGCAEA-AREMUKBSSA-N 498.656 5.395 0 40 JKAB COc1cc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2C)c(Cl)cc1Cl 1397941 GKMNCXBQCWPDGV-UHFFFAOYSA-N 469.328 5.936 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(O)c2)N(c2ccc(Br)cc2)C3=O)cc1 1404701 QWYIDTYOGDAQQA-XMMPIXPASA-N 490.357 5.693 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccc(Cl)cc1Cl 1940189 WIUBPSMDTYQAJT-UHFFFAOYSA-N 450.343 5.916 0 40 JKAB CC(C)(C)c1ccc(C(=O)N/C(=C/c2cccs2)C(=O)Nc2ccc(Br)cc2)cc1 2060330 BLDQLNJLOFEINN-RCCKNPSSSA-N 483.431 6.218 0 40 JKAB COc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1COc1c(F)c(F)c(F)c(F)c1F 2114961 RTUBEYKWZJTMLW-XNTDXEJSSA-N 475.369 5.314 0 40 JKAB CC(=O)N(Cc1ccccc1OCc1ccc(Cl)cc1)c1ccc2oc(-c3ccccc3)nc2c1 2138131 XTRVAOWSYSUDEL-UHFFFAOYSA-N 482.967 7.280 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(Cl)cc1 2252945 ZRSWILOHFDNLFE-XZOQPEGZSA-N 476.964 6.352 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@H]2c2ccc(F)cc2)cc1OC 2325233 HLRBOBMFILLFNG-RUZDIDTESA-N 487.527 5.354 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 2336723 WHGXRCHZSISXMN-JWQCQUIFSA-N 456.546 5.660 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)cc1 2363354 DHODFMYZHYJPGI-QGZVFWFLSA-N 481.021 6.484 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4c(C)c(OCc5ccccc5Cl)ccc34)c(=O)oc12 2364596 AOANEZGZSZYEGH-UHFFFAOYSA-N 474.896 6.116 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(C(C)(C)C)cc1)N(c1nnc(CC(C)C)s1)C3=O 2406926 MMOCRIKKPVAPNB-QHCPKHFHSA-N 487.625 6.199 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](CC)NC(=O)OCc3ccccc3)c(Cl)cc12 2437525 PKNFJHIQCQMKHC-HXUWFJFHSA-N 471.937 5.399 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccco1 2444224 NNUJAULIGMSIBS-UHFFFAOYSA-N 450.539 5.327 0 40 JKAB O=S(=O)(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc2ccccc2c1 2635370 VXRSTKVLIXQXHN-DEOSSOPVSA-N 460.986 6.085 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1cccc(C(F)(F)F)c1 2640915 MFNYUWXMYQFMDL-GOSISDBHSA-N 461.311 5.473 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)COc3ncnc4sc5c(c34)CC[C@@H](C)C5)c2C)cc1 2643021 IETHRSUHKKZARS-QGZVFWFLSA-N 489.641 5.747 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1Cc1ccccc1)N(C)C 2659274 VFYSJYCPUZMBGD-IBGZPJMESA-N 477.556 5.089 0 40 JKAB CCOc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1 2714571 OOMRKRNXYUMTDG-UHFFFAOYSA-N 485.385 6.992 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)cc1 2736658 KWUKTRWPRKMPEI-UHFFFAOYSA-N 484.552 6.128 0 40 JKAB C[C@@H]1CCc2c(sc3nc(SCCC(=O)Nc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 2890680 DFTCLUPHMUUISG-MRXNPFEDSA-N 493.629 5.832 0 40 JKAB O=C(c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)N1c2ccccc2Sc2ccccc21 3172971 JYXJSSUWQCRWJF-UHFFFAOYSA-N 493.009 6.584 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2OCC(F)(F)F)sc2c1CCCC2 3193555 JQCKBMBBACVHOR-UHFFFAOYSA-N 451.470 5.432 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H]2c3cccc4cccc(c34)[C@H]2Sc2nc(C)cc(C)n2)cc1 3227049 QLWLTAJPTCNJBZ-DNQXCXABSA-N 461.612 5.422 0 40 JKAB O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1cccc(C(F)(F)F)c1 3242244 QKJFBUFEEKTEFV-UHFFFAOYSA-N 467.369 6.621 0 40 JKAB CCc1nnc(NC(=S)NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)s1 3281429 SWYORYWXCKZWNM-UHFFFAOYSA-N 498.431 5.205 0 40 JKAB CCCOc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C3N(c4ccccc4)N=NN32)cc1OC 3307935 PFEJIZAYRYFMFO-AREMUKBSSA-N 493.571 6.173 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)cc1 3331729 GNMIUZAUPYVPSK-HZHRSRAPSA-N 453.897 5.600 0 40 JKAB COc1ccc(-n2c(COc3ccccc3)nnc2SCc2ccc(Cl)cc2Cl)cc1 3355720 LOEMZZZHOBADLW-UHFFFAOYSA-N 472.397 6.454 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3cc(C)ccc3OC(F)F)nc3ccccc3c2=O)cc1 3457468 LRODZKKWQTWKPE-UHFFFAOYSA-N 466.509 5.579 0 40 JKAB Cc1ccc([C@@H](C(=O)Nc2ccc(C(C)C)cc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 3625476 ASGZXIDVJCVWLO-NDEPHWFRSA-N 486.637 6.724 0 40 JKAB Cc1cc2c(cc1C)-c1c(sn(-c3cc(Cl)ccc3Oc3ccccc3)c1=S)C(C)(C)N2 3641042 OFZLTRUVSVXJOL-UHFFFAOYSA-N 479.070 8.658 0 40 JKAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc1 3649133 JRBPROPXYLOASF-QOMWVZHYSA-N 497.620 6.117 0 40 JKAB CCc1ccc(OCC(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1 3655629 JYVRSYXAZBOIQP-UHFFFAOYSA-N 478.342 6.006 0 40 JKAB O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1ccc(-c2ccccc2)cc1 4122841 GHBUEJSFWWKLQQ-UHFFFAOYSA-N 465.603 6.757 0 40 JKAB CCCSC(SCCC)[C@H]1O[C@@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]12 5520388 KUJRVGGWHPIFGU-DJCPXJLLSA-N 460.661 6.196 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N2CCCCC2)cc1 6142445 URLAWBJODYBVKQ-HFTWOUSFSA-N 490.607 5.631 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 6146815 IYZCZIAKMBKTCQ-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(-c4nnc(-c5ccccc5)o4)sc3n2)cc1 6246462 PLRQDNMSMPWKCT-UHFFFAOYSA-N 460.562 7.238 0 40 JKAB Cc1cccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)Nc2cccc(Cl)c2)c1 6442643 ISMBMIIBZAOUAO-UHFFFAOYSA-N 474.004 6.384 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)[C@H](c3ccc(OC)cc3)C2)cc1 7059317 OTMYFRYQCXRHMA-QHCPKHFHSA-N 465.347 5.458 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C(=C[C@H](C)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@@H](C)C(C)C)C1 8382448 NOPISXRMEVEHTH-NUVDINOJSA-N 454.739 8.228 0 40 JKAB biogenic,in-vitro CC(C)(C)c1ccc(OCC(=O)NCCCCCCNC(=O)COc2ccc(C(C)(C)C)cc2)cc1 8400253 NCPIJNHDWJEPOX-UHFFFAOYSA-N 496.692 5.532 0 40 JKAB CC[C@H](Sc1nnc(-c2ccc(NC(=O)c3ccc(C)cc3)cc2)n1C)C(=O)Nc1nccs1 8438413 SYUKYFLPIORACU-IBGZPJMESA-N 492.630 5.009 0 40 JKAB Cc1cccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(Oc5ccccc5)cc4)n3n2)c1 8601464 WBVKUQJIMDJCSE-UHFFFAOYSA-N 490.610 5.080 0 40 JKAB O=C(Nc1ccc(F)cc1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 8684387 NFDXVTYSXASBPD-UHFFFAOYSA-N 488.972 5.524 0 40 JKAB CCOc1ccc(OCCSc2nc3ccccc3n2CCOc2ccccc2F)cc1 8716724 UVFLWYLNANGCED-UHFFFAOYSA-N 452.551 5.824 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc(Nc3ccc(C)cc3)s2)c1 8746947 GRNIECGNBLUONS-LJQANCHMSA-N 470.620 5.063 0 40 JKAB Cc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 8755958 WCJKGLTZYLNFBR-HXUWFJFHSA-N 459.977 5.988 0 40 JKAB O=[S@@](Cc1cc(Sc2ccc(Cl)cc2)nc(-c2ccccc2)n1)c1ccc(Cl)cc1 8762861 JGGMVZQYZFBTSD-SSEXGKCCSA-N 471.434 6.909 0 40 JKAB COc1ccc2c(-c3cc4ccc(OCc5ccc(F)cc5)cc4oc3=O)cc(=O)oc2c1OC 8790371 KSPGPIDHPIPOIH-UHFFFAOYSA-N 474.440 5.302 0 40 JKAB biogenic O=C(NC(=S)Nc1ccc(Br)cc1F)c1ccc(OCc2ccccc2)cc1 8831309 UBOFRSOLUZTNKD-UHFFFAOYSA-N 459.340 5.294 0 40 JKAB CC(C)=CCOc1ccc2c(C)c(CC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)oc2c1C 8877368 HOGTXBVECSFYIY-UHFFFAOYSA-N 488.628 5.078 0 40 JKAB biogenic Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2sc3c(c2C(N)=O)CCCCC3)c1Cl 8901453 MAQAQLSUZLJMFI-UHFFFAOYSA-N 475.825 5.710 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)n1C 8966032 LQJFUPXLZVDFJU-JOCHJYFZSA-N 456.571 5.050 0 40 JKAB Cc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3cccc(Cl)c3)n2C)cc1Cl 9059157 CKLWPSKLDCNMBN-ZDUSSCGKSA-N 450.395 5.162 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2ccccc2O)n1-c1cc(Br)ccc1Br 9069884 ITNMNCXFRHKRQZ-FMIVXFBMSA-N 498.174 5.787 0 40 JKAB Cc1cc(O)c(-c2[nH]nc3c2[C@H](c2cccc(OCCC(C)C)c2)N(CCCO)C3=O)cc1Cl 9243762 KGUGFPDJALEREF-VWLOTQADSA-N 483.996 5.097 0 40 JKAB CCOc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1c(C)cc(C)cc1C 9250208 BPXDRWKZOCUSKS-UHFFFAOYSA-N 477.630 6.006 0 40 JKAB CCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc(Cl)c(Cl)c1 9272215 CIIKTBRBIAOCHP-JOCHJYFZSA-N 495.410 6.253 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)cc(Cl)c3)s2)c1C 9364865 LTTBBAROYSTBNQ-UHFFFAOYSA-N 467.403 5.445 0 40 JKAB CCc1cccc(CC)c1-n1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SC(C)C 9390877 FUNJAKOHGPQMPW-UHFFFAOYSA-N 466.695 5.725 0 40 JKAB Fc1cc2c(c(CSc3nnc(COc4ccccc4Cl)o3)c1)O[C@@H](c1ccccc1)OC2 9390966 CNRMXSYTOBNQOS-QHCPKHFHSA-N 484.936 6.341 0 40 JKAB C[C@@H](Sc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)C(=O)N1CCCC1 9442785 OCCBLBAABWTBEA-QGZVFWFLSA-N 461.612 5.217 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F 9517672 XEDVYQMMKAGPLK-UHFFFAOYSA-N 463.872 5.219 0 40 JKAB Cc1ccc2cc3c(NS(=O)(=O)c4ccc(Br)cc4)nn(CC(C)C)c3nc2c1 9546070 WIBYOJUWJNCCHI-UHFFFAOYSA-N 473.396 5.112 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccccc1Cl 9570878 LLNPZPQAOAKNNW-UHFFFAOYSA-N 469.397 5.896 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4cc(C)ccc4C)nn3)s2)c1 9577977 PGAZTWJNLRPFEV-UHFFFAOYSA-N 476.627 5.932 0 40 JKAB COc1ccc(C[C@@H](NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)c2ccc(OC)cc2)cc1 9579000 MLGNAKJFBRGKLW-YIXXDRMTSA-N 487.600 5.048 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1Cl 9581165 AAIZURBZRNMTKC-UHFFFAOYSA-N 463.386 5.139 0 40 JKAB CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(SC)cc2)s1 9593454 BQDKXUYGQREBFT-IBGZPJMESA-N 467.547 5.208 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)on1 9645544 IOKYHKHMXIQGAA-UHFFFAOYSA-N 465.554 5.149 0 40 JKAB CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nc2scc(-c3cccs3)c2c1=O 9751589 NTZJURLOUZWQMZ-UONOGXRCSA-N 487.647 5.704 0 40 JKAB CCc1ccc(S(=O)(=O)c2cn(Cc3cccc(Cl)c3)c3ccc(OC)cc3c2=O)cc1 9859066 XXXGVWNROVLBFC-UHFFFAOYSA-N 467.974 5.107 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1 9872179 VZTIIAFDAPSERA-UHFFFAOYSA-N 469.497 5.354 0 40 JKAB CC[C@H]1CCCCN1C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccc(F)cc3)c12 9969309 BIDWOLCKGDDJRS-SFHVURJKSA-N 481.618 5.642 0 40 JKAB O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3Cl)o2)n1-c1cccc(Cl)c1 11018950 GCRJUBJDPLTSPN-UHFFFAOYSA-N 481.364 6.035 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccccc1F 11852564 BTMZUQIPLOYBMO-JXPNHPMESA-N 482.617 7.965 0 40 JKAB O=C(c1ccc(Br)cc1)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 12469195 VWCSULRZWPRARU-UHFFFAOYSA-N 483.818 7.073 0 40 JKAB CC[C@@H](C)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 12476934 ACWPYFHVBQWNIU-PIKZIKFNSA-N 489.685 6.423 0 40 JKAB COc1cc(-c2ccc(NC(=O)c3cc(C)oc3C)c(OC)c2)ccc1NC(=O)c1cc(C)oc1C 12486989 NVTWMKKUZXRNQF-UHFFFAOYSA-N 488.540 6.295 0 40 JKAB Cc1ccc([C@@H](C(=O)NCc2cccs2)N(C(=O)c2cccs2)C2CCCCC2)cc1 12635805 DSAJROQHMAPJIJ-QHCPKHFHSA-N 452.645 5.951 0 40 JKAB O=C(Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1)O[C@H]1CCN2Cc3ccccc3N=C12 12660325 CWLBJKAFUSVHKO-INIZCTEOSA-N 489.400 6.041 0 40 JKAB biogenic Clc1cc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc2c1OCCO2 12730105 DWBRBTZPHYAYSC-UHFFFAOYSA-N 471.026 5.029 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 12794977 BNHSOEKZHGGXKJ-JXVRESAISA-N 498.656 5.338 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N2CC=C(c3ccccc3)CC2)n1Cc1ccccc1 12905932 TWDCNVGPMZAKKN-UHFFFAOYSA-N 470.598 5.303 0 40 JKAB CC[C@](C)(Nc1ccccc1)c1nnnn1[C@@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C 12952910 VDSFWQWQNAURBC-MGGUNBIHSA-N 458.437 7.018 0 40 JKAB COc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc(OC)c1Br 12988805 IMDCKHSLNLPPNB-CYBMUJFWSA-N 461.381 5.096 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 13034014 JVPSOHUQVHULHK-DEOSSOPVSA-N 464.658 5.508 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@H](C)C(=O)NC[C@@H](C)c2ccccc2)cc1 13039111 KREMBJLEUGIZHD-NHCUHLMSSA-N 490.625 5.191 0 40 JKAB COc1ccc(COC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)cc1OC 13095944 DNCASTVODAEING-UHFFFAOYSA-N 459.567 6.089 0 40 JKAB COc1cccc(CC(=O)OCC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)c1 13097028 WGNFHYMJXSCACE-ZHWDHFSOSA-N 494.591 5.604 0 40 JKAB CCc1cccc2c(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccc(C)cc3C)c[nH]c12 13098881 RQKPOWJAYLJVKE-UHFFFAOYSA-N 467.594 6.021 0 40 JKAB COc1cc(SC)ccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 13117911 OQOQAFBZTWWXLX-UHFFFAOYSA-N 467.387 5.250 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2 13151186 WUGUVKRAZQONHJ-SANMLTNESA-N 494.588 5.034 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1ncc(-c2ccc(Cl)cc2)n1C1CCCC1 13562216 BWIIGPQYSOLJNL-QGZVFWFLSA-N 452.023 6.389 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1ncc(-c2ccc(Cl)cc2)n1C1CCCC1 13562217 BWIIGPQYSOLJNL-KRWDZBQOSA-N 452.023 6.389 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c(SCC(=O)Nc2ccccc2Cl)nc2ccccc21 13562513 XHOYNIBGPMAMMQ-IAGOWNOFSA-N 471.026 5.210 0 40 JKAB CC1(C)C[C@]2(CCO1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(OC(F)F)cc3)=NN12 13563954 VEUOKFOKRVMCAW-XXBNENTESA-N 493.348 5.879 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1S(=O)(=O)N1CCCCCC1 13581685 KLAVCKFCLDKMHO-UHFFFAOYSA-N 496.654 5.663 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 13590748 OYNYQCXLYJQWRP-LIKPIUCQSA-N 453.847 5.755 0 40 JKAB CC[C@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713453 CMLHXMUGNYSJIX-XMMPIXPASA-N 468.644 5.471 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2Cc2ccco2)cc1 13804210 UKHPQCBFWXVZLZ-UHFFFAOYSA-N 473.385 5.932 0 40 JKAB Cc1nc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1Br 14275590 GNXFIJFSSUYLJY-UHFFFAOYSA-N 485.190 5.846 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1cccc2c(Br)cccc12 14278595 SKVJQBPEHQAAEB-UHFFFAOYSA-N 475.321 6.036 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)n2)cc1 14376094 SPQHOZMVFXLFFT-UHFFFAOYSA-N 453.527 5.319 0 40 JKAB Clc1ccc(Cl)c(-c2ccc(-c3csc(Nc4ccc(Br)cc4)n3)o2)c1 15304648 CIZNIYWNGSWRMY-UHFFFAOYSA-N 466.187 7.883 0 40 JKAB Cc1ccc(-c2nc(SC(=O)c3ccccc3)c(Nc3ccc(Br)cc3)s2)cc1 16311179 RGZPVBOYDDZQQV-UHFFFAOYSA-N 481.440 7.557 0 40 JKAB CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16688565 QZYXGTPHCWWQCI-JOCHJYFZSA-N 480.819 6.448 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 16751948 NKDGWJBTIMOPSR-SANMLTNESA-N 467.565 5.887 0 40 JKAB COc1ccc(-c2nnc(SCc3cccc(Br)c3)n2-c2ccc(C)cc2)cc1 16789051 TVDCVMJXAGMNSF-UHFFFAOYSA-N 466.404 6.306 0 40 JKAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(OC(F)(F)F)cc1 16839384 WBMOGLQQPUWWKO-AWEZNQCLSA-N 450.360 5.046 0 40 JKAB Cc1cccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(C(C)C)cc3)CC2=O)c1 16902644 CLDRCHAUTUBXGP-NOZRDPDXSA-N 483.612 5.429 0 40 JKAB CCn1c(CCCc2ccc(OC)c(C)c2)nnc1SCC(=O)Nc1ccc2ccccc2c1 18201276 WBSNSOSDTQOMFF-UHFFFAOYSA-N 474.630 5.674 0 40 JKAB CCc1ccccc1[C@H](CC(=O)OC)N[C@@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1 19808140 SFXLZNCXAGNNJF-BDYUSTAISA-N 481.036 5.378 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2cccc(Cl)c2C)cc1 19856601 JUWSYSFMYKGGQN-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1-c1ccc(CO)o1 20140177 PTJIVLQRWLYDDN-UHFFFAOYSA-N 458.297 6.267 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 20448555 PHAQMVBEPDXKIZ-OAHLLOKOSA-N 475.397 5.694 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)CCc3ccccc3)c(Cl)c2)cc1 20450624 DIJALQXNQJYMNW-SFHVURJKSA-N 456.995 5.200 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20462020 PXWQUQHMDSPPCL-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1sc2ccccc2c1Cl 20611567 KWNDKCOUJCNAAE-UHFFFAOYSA-N 451.773 5.406 0 40 JKAB COc1ccc([C@H](C)Nc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1F 22024843 DTRRXHKYMHPNIP-HNNXBMFYSA-N 484.622 5.573 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1C 22540043 JBAJBMRYGLBCNR-ZJSXRUAMSA-N 464.631 5.043 0 40 JKAB COc1ccccc1NC(=O)N(C1=NCCCCC1)c1nc(-c2ccc(OC)c(OC)c2)cs1 22757024 ZCCYEMNMEVVTNN-UHFFFAOYSA-N 480.590 5.847 0 40 JKAB O=C(Cn1cnc2c(-c3ccccc3)csc2c1=O)Nc1cc(C(F)(F)F)ccc1Cl 23126452 HIPUEHKGTOHQCF-UHFFFAOYSA-N 463.868 5.436 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1OC 25036503 UEEVNYSELLYVRH-CQSZACIVSA-N 459.999 5.174 0 40 JKAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OCc2ccccc2)cc1 32127757 VTZRCKOWTGHEQP-UHFFFAOYSA-N 455.543 5.301 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(/Cl)c1ccccc1)Nc1cc(Cl)ccc1Cl 32690924 ASEQSQBGMWQZFD-TVGQLCNQSA-N 483.162 9.158 0 40 JKAB Cc1c(N(C(=O)c2cccc(Cl)c2)C(=O)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C 32912804 HRRMDUNIKXCCCM-UHFFFAOYSA-N 480.351 5.278 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCc4ccc(Cl)cc4Cl)c23)C1 33014436 OMADCMSPRSHBRK-CQSZACIVSA-N 477.461 5.567 0 40 JKAB CC(C)CCn1c(SCc2cccc(Cl)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114605 XYVMCUAQQFRIMO-UHFFFAOYSA-N 452.023 6.394 0 40 JKAB CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(Cc3ccccc3)C[C@@H]12 33428981 MIEOGAKZEZQIJG-PXJZQJOASA-N 485.031 5.304 0 40 JKAB biogenic COc1ccc([C@@H]2N(C)C(=O)c3ccccc3O[P@]2(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1 33763640 AHKNBUGWCMATPY-JXNPFXPLSA-N 499.328 5.826 0 40 JKAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1Sc1ccccc1 33912718 NSVHGCPFPRESIW-UHFFFAOYSA-N 450.379 5.410 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1cc(Br)ccc1Cl 36872316 PZPRRLSDNULFDZ-UHFFFAOYSA-N 450.501 5.268 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4C)CC3)cc2)c1 39772623 ADZSAECGTTWVFV-UHFFFAOYSA-N 491.657 5.263 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1[C@H](C)Oc1ccccc1 39967168 KQBWCEOANDLEMB-HNNXBMFYSA-N 475.412 5.240 0 40 JKAB COc1cc(C(=O)Nc2ccc(CN3CCCC[C@H]3C)cc2)ccc1OCc1c(C)noc1C 40119668 GRWFJJLANBITKE-GOSISDBHSA-N 463.578 5.506 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSC3CCCCC3)c(Cl)c2)cc1 44840218 HGKALPMUMFZPON-UHFFFAOYSA-N 467.056 5.245 0 40 JKAB CC(C)c1ccc(CNC(=O)[C@H]2CCCN(c3nc4c(-c5ccccc5)csc4c(=O)[nH]3)C2)cc1 49421143 ILMDDVNAOLVNNO-QFIPXVFZSA-N 486.641 5.308 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 57640973 YYQJATKJJQZHJT-DEOSSOPVSA-N 492.649 5.243 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccccc4Cl)cc23)cc1 57720865 AEBCWVHRLCZDAO-UHFFFAOYSA-N 470.960 5.333 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)Nc1ccc(Cl)cc1F 67207437 DGMYHFTXCCFPJI-UHFFFAOYSA-N 475.705 5.399 0 40 JKAB COc1ccc2oc(/C=C/C(=O)Nc3ncc(Cc4ccc(Br)cc4)s3)cc2c1 67339580 PMOCFLXWODUFRF-VQHVLOKHSA-N 469.360 5.903 0 40 JKAB COc1cc(/C=C2/C[C@H](C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC 83312802 PDCDFNNJERUDRI-PNDHZVEESA-N 461.558 6.108 0 40 JKAB COc1cccc(C2=NN(c3nc(-c4ccccc4)c4ccccc4n3)[C@@H](c3ccccc3)C2)c1 89469763 VMLHLVVJZBYTBR-MUUNZHRXSA-N 456.549 6.661 0 40 JKAB Nn1c(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)nnc1-c1ccccc1 89853058 BWBYBGXGDAINED-UHFFFAOYSA-N 468.007 5.194 0 40 JKAB CCOc1ccc(NC(=O)N2CCC3(CC2)N=C(SC)C(c2ccc(Cl)cc2)=N3)cc1 96399231 MSZYZAJEDOLJQM-UHFFFAOYSA-N 456.999 5.327 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 100982544 HANHVJMVFCUNSI-NFFAYCCRSA-N 481.523 5.266 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 102077077 QTNVTSHMPDUSLU-UZWNBTEPSA-N 490.559 5.597 0 40 JKAB CC(C)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 106751187 KHFMHXYMLYTTBX-ODLFYWEKSA-N 493.366 5.563 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1OCC 108117808 XDLGTCMWFWYJNP-MTJSOVHGSA-N 490.528 5.217 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1c(Cl)cccc1Cl 222559438 AKJWOWXJMKCDDQ-OPAMFIHVSA-N 465.421 5.267 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 222565285 XURYSDUDGOFFPG-WMZHIEFXSA-N 461.071 5.338 0 40 JKAB CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc(Br)c1OC 222662401 RUVFSRKXUBWRSG-ZMYBRWDISA-N 462.413 5.231 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222846559 NEVOXFXEKTUSQC-QGZVFWFLSA-N 489.830 5.923 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 222867366 IGVBEQKPGKPCAU-OAHLLOKOSA-N 468.997 5.183 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223237162 DKFZEVLJVZOYRA-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 223271943 OXWHDSISMPBOQG-RUZDIDTESA-N 481.061 5.349 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 223317179 PXOYIBFWMNNFHB-NRFANRHFSA-N 451.394 5.049 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 223349203 KWQNZVUPBKISMT-JOCHJYFZSA-N 461.071 5.685 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 223362947 VYEIKIPUVYQTMN-QFIPXVFZSA-N 461.071 5.853 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223368234 XEXXUBPHHFKCEP-HXUWFJFHSA-N 487.880 6.073 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223437888 VTWFUPYRPKTFQN-LOSJGSFVSA-N 485.565 5.221 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccccc2)c1 223464014 XVSIJTHTAUYHQI-UHFFFAOYSA-N 456.567 5.081 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1Cc1ccccc1 223493771 PDAWNIDTWDWUNE-UIOOFZCWSA-N 453.615 5.116 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 223595330 IXDLIBXZSIMLFC-FNZWTVRRSA-N 497.466 6.091 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 223686671 PJDSGNGSQFCHGM-NEKDWFFYSA-N 490.619 5.540 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223963374 OHAVEYINMXLJDS-GOTSBHOMSA-N 488.642 5.081 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 223973802 XUQBWELIDRYRCP-MRXNPFEDSA-N 497.463 5.842 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)cc1 223986163 TVELUXWRBOCSAW-SXOMAYOGSA-N 497.624 5.407 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)cc1 224222266 PCPXOYKQSIQONC-LOSJGSFVSA-N 469.566 5.614 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3)o2)c1 224247770 UKWYLCGTKOBSSL-RPWUZVMVSA-N 490.426 6.590 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1cc(C)cc(C)c1C 224284220 DUVLIRVYBCSDCZ-DHZHZOJOSA-N 484.640 5.671 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 224326432 QLGXITNPENVAFL-JOCHJYFZSA-N 479.473 5.952 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1 224362292 JZEDNOVCQYWNSZ-UIOOFZCWSA-N 453.615 5.627 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 224435065 BIAMAHSRCRSLBV-JOCHJYFZSA-N 481.851 6.056 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224473540 GXTLAXZABCHJPA-DNQXCXABSA-N 460.990 5.711 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1COc1cc(C)cc(C)c1C 224612124 YMAJJGWZROJHDS-UHFFFAOYSA-N 453.966 6.504 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cc(C)[nH]c3C)cc2)cc1 224728698 VYMNRYYWSKYCEJ-FTJBHMTQSA-N 470.598 6.005 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1Cl 224758463 IPARHSMZWLALJC-KRWDZBQOSA-N 491.857 5.511 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224874286 YXAFIYBHPWSXNH-SFHVURJKSA-N 477.432 5.547 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)ccc1F 224893005 XSBDVLXPNYNNHK-RPBOFIJWSA-N 460.578 5.766 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224959073 MDWWBQWHIIQDLK-MUUNZHRXSA-N 488.603 5.076 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225008103 HUADSYRHFQIZAA-IAGOWNOFSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 225016892 GKGBVSSTVCDHRF-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 225217175 IDGVAHGMAKAYAG-DEOSSOPVSA-N 454.586 5.078 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(C)cc1 225252238 KNXWJNGAFSGYPK-HXUWFJFHSA-N 489.454 5.250 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 225308965 BKFQGJLIRMAFPS-HXUWFJFHSA-N 453.435 5.419 0 40 JKAB S=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccc(Br)c(Cl)c1 225365085 DLSRMEFIJKFFHQ-UHFFFAOYSA-N 484.699 6.629 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(F)cc1 225369170 NSGYHUQYXHOOQY-HHHXNRCGSA-N 476.592 5.069 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 225431974 BUAPKGREHXJJGB-SANMLTNESA-N 497.466 6.092 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 225490524 PYQRWQWUNDAOSN-MHZLTWQESA-N 492.660 5.864 0 40 JKAB Cc1ccc2c(c1)[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C)CC(C)(C)O2 225492334 GXDLWCLDWZWZPA-AMCKHAKVSA-N 460.599 5.554 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1 225596131 BLHVFWLSBIHQML-HNNXBMFYSA-N 487.880 6.071 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC(C)C 225614359 WJAFWPRUBBLVQT-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 225718127 USTXVILAXHUZPG-UQBPGWFLSA-N 491.503 6.772 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500636 ZXABNPZDTYUJKL-NOZRDPDXSA-N 478.641 5.263 0 40 JKAB COc1cc(/C=C2/N=C(C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)OC2=O)cc(OC)c1OC(F)F 255961437 ZMCDPTPIPPSYCW-ICDFAOOKSA-N 467.896 5.179 0 40 JKAB COc1ccc(-c2nccc([C@@H]3CCCN3Cc3cccc(OCc4ccccn4)c3)n2)cc1 257270674 MVFJDICOSZPWRE-MHZLTWQESA-N 452.558 5.463 0 40 JKAB CC1(C(=O)N2CCC[C@@H](c3cccc(Cc4ccccc4F)n3)C2)CCN(C2CCCC2)CC1 257281592 OQAMKRGTORTYQY-HSZRJFAPSA-N 463.641 5.562 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3ccncc13)C2)C1(Cc2ccccc2)CCOCC1 257306118 SSZOWMPEKFDALE-SVBPBHIXSA-N 454.614 5.586 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@]3(CC2)CN(c2ccccc2)C(=O)O3)cc1NCc1cccnc1 257319183 VRDKZPLPAVWGNQ-MUUNZHRXSA-N 470.573 5.024 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3cc(C)c(C)cc3C)Oc3ccc(C)cc32)cc1 260919922 DWUBOBUXGLHJQQ-AMGIVPHBSA-N 492.641 5.062 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C)c1C)c1ccc(Cl)cc1 408528984 GDXQHGPQTMTXEA-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB COc1ccc2nc(SCC(=O)Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)[nH]c2c1 408554295 CXOQQTGPWKTQRP-UHFFFAOYSA-N 492.626 5.495 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408556369 JZQAPLSBQGKLGV-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408630283 QZNHTTRRLSQAMI-UHFFFAOYSA-N 494.613 5.094 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C/c3cc(Cl)ccc3OC(C)C)C(=O)O)o2)c1 408632559 JPYXNXWNZASLJU-VXLYETTFSA-N 476.938 5.412 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccccc2)c(Br)c1)Sc1nc2ccccc2o1 408633321 JVZOQKVHYQMNDR-BKUYFWCQSA-N 482.355 6.387 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)c1 408693193 JZTPDKILIIYZET-UHFFFAOYSA-N 482.671 5.781 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(Cl)cc2)c1C 408695272 PCJSKOFXWOQADV-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2ccc(C)c(Cl)c2)c1 408697062 GVHYFCIXQJIOIC-UHFFFAOYSA-N 480.351 5.898 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1Cl 408874693 FHYWFDNGAQRDCJ-MFOYZWKCSA-N 484.883 5.433 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 408925834 QTZKMRWRJCQWFG-OVCLIPMQSA-N 456.951 5.110 0 40 JKAB O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(F)c1 409006398 NPHQVHQGVWYRES-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1cccc(C)c1 409020282 NMBRXLCTZAJQMU-OEAKJJBVSA-N 460.505 5.205 0 40 JKAB Clc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)cc2Cl)cc1 409108305 ZTULHJDYZXMWAO-UHFFFAOYSA-N 460.817 7.111 0 40 JKAB O=C(O)CN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C1=O 409140092 PVZOAHUJMFGEHU-QGMBQPNBSA-N 461.326 5.117 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)C(=O)N1CCCc1ccccc1 409146299 KMJWGZYVKAEYKF-HAVVHWLPSA-N 466.027 7.160 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1cccc(F)c1 409179912 PTWXVJOAZSXTKD-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 409208955 DPJGVZNTCHMLBR-RVZJCZPVSA-N 459.951 5.297 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)Nc1cc(Cl)cc(Cl)c1 409261027 AEJBSTCPJPWGQL-UHFFFAOYSA-N 499.803 5.143 0 40 JKAB COc1ccccc1Cn1nc(-c2ccc(F)cc2OCC(=O)O)cc1-c1ccc(Cl)cc1 585264795 NODGZNMUURAMHK-UHFFFAOYSA-N 466.896 5.530 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@H](Cc2cncc(-c3ccc(-c4noc(C(F)(F)F)n4)cc3)n2)C1 585267176 LLRFAYPNXCSLSC-CQSZACIVSA-N 475.471 5.012 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCC3CCOCC3)ccc21 643573158 NDQWVFASUQNHDC-UHFFFAOYSA-N 471.686 5.008 0 40 JKAB Cc1ccc2nc(CNC(=O)CN3CCCCCCOc4ccccc4Oc4ncccc4C3)[nH]c2c1 643576680 LITGCGBMCJGMRZ-UHFFFAOYSA-N 499.615 5.130 0 40 JKAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)C3(c4ccc(C)cc4)CCOCC3)CC2)cc1 1848355746 BVNQGSLFCUVHQK-UHFFFAOYSA-N 471.601 5.340 0 40 JKAB O=C(O)c1ccc2c(c1)CN(Cc1ccccc1)CCCCCCCN2C(=O)COc1ccccc1 2037949750 ZQDMJYVMNSYEMO-UHFFFAOYSA-N 486.612 5.763 0 40 JKAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1ccc(OC(C)C)cc1)CCOc1cccc(c1)C2=O 2037981167 XSKGLKIHVUWTMA-LBNVMWSVSA-N 480.649 5.016 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cc(Br)ccc3Br)sc2c1 682471 XAQDCDQTJDTYOX-UHFFFAOYSA-N 456.159 5.472 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)Nc2ccc(OC)cc2)cc1 883992 RMVZYGYHEVUBDP-UHFFFAOYSA-N 473.598 5.253 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OCC)cc2)c2ccc(OC(=O)COc3ccccc3)cc12 999323 QNLASQLPNKRZPA-UHFFFAOYSA-N 473.525 5.499 0 40 JKAB biogenic Cc1ccccc1[C@H](C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)Cc1cccs1 1331572 XZBPBPFKWDBNCB-AREMUKBSSA-N 458.583 5.279 0 40 JKAB COc1cccc(-c2cc3nc4c(c(NC5CCN(Cc6ccccc6)CC5)n3n2)CCCC4)c1 1341741 BELQOASBLBFXMM-UHFFFAOYSA-N 467.617 5.360 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 1371586 UCIUBVFFDPPUGS-QHCPKHFHSA-N 467.013 5.317 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 1382304 KSMIUXMGJVSNCJ-UHFFFAOYSA-N 458.845 5.356 0 40 JKAB Cc1cc(NCCCCCCNc2cc(C)nc3cc(N(C)C)ccc23)c2ccc(N(C)C)cc2n1 1570580 WIPLXGQXVUIAAM-UHFFFAOYSA-N 484.692 6.616 0 40 JKAB CCCC[C@]1(O)c2cccc(-c3ccccc3)c2[C@@](O)(CCCC)c2ccc3ccccc3c21 1593422 CVQRSCZMVLPWRW-AJQTZOPKSA-N 450.622 7.672 0 40 JKAB CCCCOC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 2079052 FWLTWZRNYMHQBF-CVQXOBEKSA-N 451.522 5.040 0 40 JKAB CC(=O)N(Cc1ccccc1OCc1ccc(Cl)cc1)c1ccc2oc(-c3ccccc3C)nc2c1 2138133 UBTFUBARNCTPNB-UHFFFAOYSA-N 496.994 7.589 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OCc1ccc(F)cc1Cl 2203526 PYJIQBVRORPPCG-UHFFFAOYSA-N 466.892 6.165 0 40 JKAB biogenic CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(Cl)cc3)sc2c1 2228712 XAGJCHQGGOGMNG-QFIPXVFZSA-N 488.952 6.205 0 40 JKAB O=C(Nc1ccc2ccccc2c1)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1 2270580 RAEMMAHPUKQBKE-JLPGSUDCSA-N 471.354 6.012 0 40 JKAB CCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2366313 XLBKOBWEJYUQHW-UCGGBYDDSA-N 450.563 7.017 0 40 JKAB CSc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 2436563 BFXGAWZOEWEZHZ-NRFANRHFSA-N 477.611 5.623 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc2sc(SCc3ccccc3)nn12 2445335 AHEFKRLCUGERAH-SFHVURJKSA-N 467.620 5.287 0 40 JKAB COc1ccc(Nc2nc(-c3ccc(Oc4ncc(C(F)(F)F)cc4Cl)cc3)cs2)cc1 2562189 QGIKRVIMIPKSLR-UHFFFAOYSA-N 477.895 7.422 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1)oc1ccccc12 2624987 QVAXADYAWGQWPX-JOCHJYFZSA-N 480.586 5.235 0 40 JKAB O=C(COc1cc(Cl)c(Cl)cc1Cl)OCC(=O)c1ccc(Br)s1 2633922 KDGPPORRZJICQR-UHFFFAOYSA-N 458.544 5.276 0 40 JKAB Cc1cc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)coc3c2)no1 2648020 HYTKNJJFMBTRNV-UHFFFAOYSA-N 468.465 5.566 0 40 JKAB Cc1cccc(N2CCN(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)c1C 2653833 GWIDJXRHOWCHCQ-WUKNDPDISA-N 462.597 5.518 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3sc(C)c(C)c23)sc2c1CC[C@@H](C)C2 2679326 CHHYFDUYEFUTLT-LLVKDONJSA-N 475.661 5.402 0 40 JKAB CC(=O)c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)cc1 2714956 YCXFYIBJIGOOOT-UHFFFAOYSA-N 487.607 5.925 0 40 JKAB aggregator CCn1c(SCc2c(F)cccc2Cl)nnc1-c1cccc(COCC(F)(F)C(F)F)c1 2780182 VMHMJHZFGUKYGK-UHFFFAOYSA-N 491.913 6.467 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C)c4)c3N2)cc1OC 3012514 ABSPRSQPWYTSEQ-PXNSSMCTSA-N 460.456 5.121 0 40 JKAB O=C(Nc1ccc(Sc2ccccc2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 3043652 TYRNCBNNAHKSAN-UHFFFAOYSA-N 487.046 5.918 0 40 JKAB OC(CSc1ccc(Br)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 3128370 DCHVSOVOKHQFHY-UHFFFAOYSA-N 454.216 6.784 0 40 JKAB CCOc1ccc(C2=C[C@H](c3ccccc3)n3c(sc(=C4SC(C)=C(C)S4)c3=O)=N2)cc1 3192758 DRVLTLPRDICTGR-OAQYLSRUSA-N 478.664 5.369 0 40 JKAB COc1ccc2nc(NC(=O)c3cc4c(C)nn(-c5ccc(Cl)cc5)c4s3)sc2c1 3218337 UIVUAAKCQSAAHM-UHFFFAOYSA-N 454.964 5.919 0 40 JKAB Cc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1Cl 3244196 DYIANLANSHKRRT-UHFFFAOYSA-N 460.817 7.495 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)Nc3ccc(F)cc3)c2)cc1 3262224 ZKGOKOKYVYAFRT-UHFFFAOYSA-N 498.576 5.073 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2OCC2=CCCCC2)sc2c1CCCC2 3267577 WDHBPYUOGBCFGQ-UHFFFAOYSA-N 463.603 6.370 0 40 JKAB CCOCCn1c(SCC(=O)N(Cc2ccccc2)C(C)(C)C)nnc1-c1ccc(Cl)cc1 3291770 GGOUYANKLVBBOI-UHFFFAOYSA-N 487.069 5.554 0 40 JKAB COC(=O)c1cc(CSc2nnc(-c3cc(-c4cccs4)nc4ccccc34)o2)oc1C 3409951 HGLSLJPHEUUWLF-UHFFFAOYSA-N 463.540 5.994 0 40 JKAB COc1ccc(Cl)cc1Nc1nc(Nc2cc(Cl)ccc2OC)nc(N2CCCCC2)n1 3636360 RWJVGANHSVHVKY-UHFFFAOYSA-N 475.380 5.673 0 40 JKAB CCCc1oc2c(cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)c1C(=O)OCC 8439222 OEEDTWNQJQNUFF-UHFFFAOYSA-N 493.625 6.814 0 40 JKAB COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccc(C)c(Cl)c3)c2cc1OC 8594020 KAZSAMBQRAKFCG-UHFFFAOYSA-N 491.975 5.231 0 40 JKAB CCOc1ccc2nc(NC(=O)c3nc(SCc4ccccc4F)ncc3Cl)sc2c1 8613781 QWCYYKGQVHQRCK-UHFFFAOYSA-N 474.970 5.822 0 40 JKAB COc1c(C)c(C/C=C(/C)CC/C=C(/C)CC/C=C(\C)CCC=C(C)C)c(OC)c(OC)c1OC 8665908 XCLJKAVPZDYTBX-XAECAULESA-N 484.721 8.718 0 40 JKAB CCOC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(C)cc3)c(N)c2[C@@H]1c1ccc(C(=O)OC)cc1 8733682 HDEKTJZSBJSERL-HXUWFJFHSA-N 490.581 5.051 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)nc2ccccc21 8752847 AWADZXGRPSOHRB-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB COc1ccc(NCc2cc3ccc(C)cc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)cc1OC 8757181 WYRUZDIKZOHXQA-UHFFFAOYSA-N 499.611 5.701 0 40 JKAB CC1(C)CC(=O)c2cc(OCc3ccc(Cl)cc3)c(OCc3ccc(Cl)cc3)cc2O1 8815588 IVKRVPRGIYBMTM-UHFFFAOYSA-N 457.353 6.895 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc2noc(-c3ccccc3)c2c1 8819040 WKPDXIAEYAMLFG-UHFFFAOYSA-N 468.534 6.652 0 40 JKAB CCN(CC)c1ccc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)c(C)c1 8831351 FWMLLYFAWBNTBL-UHFFFAOYSA-N 464.429 5.048 0 40 JKAB COc1cc(NC(=O)c2ccc(Br)cc2)ccc1NC(=O)c1ccccc1Cl 8832315 BDUHOVRSYPCIDM-UHFFFAOYSA-N 459.727 5.616 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2cccc(C)c2)CC1=O 8871338 KJNNIQSFFWOMTJ-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB CC(C)N(C(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)c1ccccc1 8871579 CPJWPNGHZLOGBE-UHFFFAOYSA-N 492.048 6.067 0 40 JKAB COc1ccccc1CN1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)Nc1cccc(Cl)c1 8934576 TWVZSPBQHGZNBO-KRWDZBQOSA-N 452.001 5.210 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c(OC)c1 8988494 KRMMWSSAAGQJRM-UHFFFAOYSA-N 472.998 5.462 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(-c4ccc(CO)o4)cc3)o2)cc1Cl 9064942 BANTYSHQMZCBRV-UHFFFAOYSA-N 466.946 5.788 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)NC2CCCCC2)c1 9095180 IPSLNBGHFDFZDO-PMERELPUSA-N 493.607 5.838 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC 9158087 BNMOGMYOGRCHCU-RUZDIDTESA-N 470.525 5.434 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccc(F)cc1Cl 9190384 CQNLFXOUMBSBSD-UHFFFAOYSA-N 494.762 6.721 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(Br)c2)c1 9210067 OISKVYQXBFRCEQ-HXUWFJFHSA-N 481.733 5.662 0 40 JKAB CCOc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(C)cc2)cc1 9237157 MOQRDRQAKQUZLK-PKTZIBPZSA-N 471.586 5.050 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CCc2c(C)nc(SC)[nH]c2=O)c1 9313870 SFXRAKLNRVSUGO-UHFFFAOYSA-N 493.507 5.191 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)c1ccc2c(c1)OCCO2 9349302 IHZUQGVORGENDA-MRXNPFEDSA-N 475.545 5.177 0 40 JKAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCc2cc(C)ccc2C)cc1 9382890 OWBHWIZLUFUYGU-UHFFFAOYSA-N 488.638 5.610 0 40 JKAB Cc1nc2c(ccc3nc(NC(=O)c4cc(-c5cccs5)nc5ccccc45)sc32)s1 9404290 BVSPAIKUUOAYKB-UHFFFAOYSA-N 458.593 6.743 0 40 JKAB O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCCC[C@@H]1c1cccnc1 9411065 YUNFOEZGLVELHJ-HBMCJLEFSA-N 455.484 5.306 0 40 JKAB COc1cc(NC(=O)c2ccsc2-n2c(C)ccc2C)c(OC)cc1NC(=O)c1ccccc1 9416241 PVCQCZFZLCZZIE-UHFFFAOYSA-N 475.570 5.677 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3ccc(Cl)cc3)[C@@H](c3ccc(OC)cc3)C2)cc1 9443994 JBHOUIQGKYUELA-XMMPIXPASA-N 466.990 5.827 0 40 JKAB COc1ccccc1[C@@H]1c2c(C)nn(-c3ccccc3)c2Oc2ncn3nc(-c4ccco4)nc3c21 9451691 XGVOZDDYFQGMNR-JOCHJYFZSA-N 476.496 5.173 0 40 JKAB Cc1cc(C)cc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)c1 9461130 UEVQERKSIRJSAR-ZLNRFVROSA-N 477.358 5.117 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9488583 SUAMZSIBPYDXBA-QFIPXVFZSA-N 464.905 5.590 0 40 JKAB Cn1c(-c2ccccc2)c([C@H]2c3ccccc3C(=O)N2CC(=O)NCc2ccco2)c2ccccc21 9526135 YMUQCQRJULMJET-GDLZYMKVSA-N 475.548 5.300 0 40 JKAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4CCC[C@H]4c4ccc5c(c4)OCCO5)o3)cc2C1 9665332 NCWYFZILCJOBEH-QAPCUYQASA-N 497.642 5.150 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2cc(C(C)(C)C)no2)nnc1-c1ccncc1 9670601 UODHPEYSOSPDJN-UHFFFAOYSA-N 482.997 5.307 0 40 JKAB CC(=O)N(c1nc(CSc2nnnn2Cc2cccs2)cs1)c1c(C)cc(C)cc1C 9764356 VXZFDWVRODVHOY-UHFFFAOYSA-N 470.649 5.142 0 40 JKAB CCOC(=O)c1cc(NCc2cccc(OC)c2OCc2ccc(F)cc2)ccc1N1CCOCC1 9907733 YCBUFLXMBBUHAJ-UHFFFAOYSA-N 494.563 5.039 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)n2C(C)C)cc1 9963715 TWCGVPAKYLTDHZ-NRFANRHFSA-N 468.623 5.107 0 40 JKAB CCc1ccc(NC(SCc2ccc(Cl)c(Cl)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973811 BTBYWGJCVXZEFT-UHFFFAOYSA-N 478.401 5.163 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(Cl)cc4C)cc3C[C@@H]2C)cc1 10326707 KPAHWYUNIIBNBN-KRWDZBQOSA-N 454.979 5.349 0 40 JKAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)Nc1ccc(OCc2ccccc2)cc1 11347594 XNQWSJANWKVMHL-QGZVFWFLSA-N 470.554 5.916 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1OCCC 11916586 VDORMFVHBMKSHQ-KRWDZBQOSA-N 487.984 5.990 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(-c2ccc(-c3ccccc3Cl)o2)nc2ccccc12 12360196 NRSBMRLZMTXBTC-UHFFFAOYSA-N 492.884 8.086 0 40 JKAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccccc3Cl)n2)cc1OC 12442255 IASSJKIHMZSJFM-UHFFFAOYSA-N 454.939 5.227 0 40 JKAB Cn1cccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1cccc2ccccc12 12477791 SAIFWHYDBQPTQA-MUUNZHRXSA-N 485.653 6.006 0 40 JKAB CCOc1ccc(C2=Nc3ccc(CC)cc3C(c3ccc(-c4ccc(OC)cc4)cc3)=NN2)cc1 12497733 TVWWTCQSFDHTBS-UHFFFAOYSA-N 475.592 6.757 0 40 JKAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1 12529370 TWSBDLGDJPXOHR-HWWKNPRSSA-N 455.602 5.883 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc(SC(F)F)cc1 12564725 JFASANIJKXZWKA-UHFFFAOYSA-N 467.566 6.789 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 12600094 HOSPZAQWTFQBQX-COPCDDAFSA-N 450.608 5.425 0 40 JKAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccccc2OCc2ccc(Cl)cc2)CC1 12750020 XCVADHIKFDEZMJ-UHFFFAOYSA-N 491.971 5.425 0 40 JKAB CSc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 12817844 MVQKKJMVEJYDJR-HNNXBMFYSA-N 485.034 6.081 0 40 JKAB CCCCOc1ccc(NC(=O)CSCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 12858969 XENKVNAZIGPDFT-UHFFFAOYSA-N 491.609 5.630 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1C 13115747 JCLSVSNOSXZJDU-NSHDSACASA-N 460.909 5.002 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 13494723 YFUAIPMAVACAQX-AREMUKBSSA-N 486.620 5.182 0 40 JKAB CCOC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 13497665 LQRRKICMNFJLMI-XMMPIXPASA-N 496.654 5.362 0 40 JKAB CCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc12 14093996 QQXLUZWYGHDYJM-UHFFFAOYSA-N 482.609 5.869 0 40 JKAB O=C(CSC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1ccc(CN2CCCC2)cc1 14095067 FLMNLEPLEOKSAH-UHFFFAOYSA-N 452.570 6.022 0 40 JKAB O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1cccc(CN2CCCC2=O)c1 14183350 TYITXXBDTOEYBU-HSZRJFAPSA-N 471.988 5.506 0 40 JKAB CC(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 14270120 XOHJHTGDQRINBO-SOFGYWHQSA-N 459.354 5.982 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1 14274212 LXAAVIOFVJESBJ-UHFFFAOYSA-N 494.576 5.904 0 40 JKAB COc1c(C(=O)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)cc2ccccc2c1Br 14278405 MDSIKOOPMIXBSE-UHFFFAOYSA-N 487.357 5.906 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)c(C)c1 15946062 SUUNODGFGHIBBZ-LJQANCHMSA-N 467.679 5.803 0 40 JKAB CC[C@@H](Oc1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1 16044862 AZPMIKIYBGIXAM-RUZDIDTESA-N 494.613 5.450 0 40 JKAB Cc1cc(Cl)cc(C(=O)CCCCCCCCC(=O)c2cc(Cl)cc(C)c2O)c1O 16269573 MERMKAYYOIQMDL-UHFFFAOYSA-N 451.390 7.208 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)COc1ccc(C(C)(C)C)cc1 16284357 FJSCEWSFDWLCIS-UHFFFAOYSA-N 464.569 6.197 0 40 JKAB O=C(NCc1cccc(CNC(=O)Nc2cccc3ccccc23)c1)Nc1cccc2ccccc12 16544965 ZJBDJOPYPTZVAR-UHFFFAOYSA-N 474.564 6.636 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccccn2)cc1 16789547 YBIIOYLZIOVTKY-UHFFFAOYSA-N 486.384 5.376 0 40 JKAB FC(F)(F)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)nc2c(-c3ccccc3)cnn12 17086359 GURPSQCFIHBFOH-UHFFFAOYSA-N 479.889 7.315 0 40 JKAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N(C)[C@@H](C)c1nc3ccccc3s1)n2CC 17542198 WAPBXQIMJNZLHC-HNNXBMFYSA-N 482.631 5.154 0 40 JKAB CCc1ccc(-c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c3cc(Cl)ccc3n2)cc1 18198569 FPNPMXLZFZELBX-UHFFFAOYSA-N 484.043 6.512 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2Cl)c(C)c1 20004541 UWSSANRRODPCTR-QFIPXVFZSA-N 491.440 5.447 0 40 JKAB c1ccc(OCCSc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1 20057719 DDELNLOWLPHRMV-UHFFFAOYSA-N 478.643 5.126 0 40 JKAB CCCCCCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3 20083001 DENWMWASJUQAOS-UHFFFAOYSA-N 472.684 5.031 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 20106457 YWVOBCSGOSHRRR-DNOBIOAJSA-N 495.044 6.004 0 40 JKAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 20110236 OGVSTQIJLXQIBZ-QHCPKHFHSA-N 488.993 5.254 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 20455024 UJXRYWZVASOHCZ-VWLOTQADSA-N 495.000 6.090 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20457850 GSAVSDRJYJXWAP-UHFFFAOYSA-N 481.426 5.316 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 20459849 DZSPNHRCIWFLBT-QFIPXVFZSA-N 472.994 5.554 0 40 JKAB O=C(c1cc(-c2ccccn2)nc2ccc(Cl)cc12)N1CCN(Cc2ccc(F)cc2Cl)CC1 20534487 XKRFALDMPUDZQR-UHFFFAOYSA-N 495.385 5.701 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2c1CCCC2 20595392 PLHKEBJNUGLVDI-UHFFFAOYSA-N 475.607 5.642 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H](C(=O)O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 20717129 HJLXVLFJHSRDMB-HHHXNRCGSA-N 475.539 5.287 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc21 20766427 NPZYLXUWLLVTRG-UHFFFAOYSA-N 461.370 5.387 0 40 JKAB O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1CCCC[C@H]1C(=O)OCc1cccc(Cl)c1 24522543 MQFPHXJQXCYMLE-WOJBJXKFSA-N 454.979 5.952 0 40 JKAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)c2ccccc2)cc1 28207143 LWOHAUWJVJJPMZ-IBGZPJMESA-N 492.597 5.036 0 40 JKAB O=C(Nc1ccncc1)c1nc(SCc2ccc(Cl)cc2)ncc1Sc1ccc(Cl)cc1 28291812 LBPWJUBZBSZKTL-UHFFFAOYSA-N 499.448 6.874 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)C(=O)NCc1ccco1 28678287 CYTXDYBXXHCUSQ-ZDUSSCGKSA-N 474.373 5.026 0 40 JKAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 30857604 KBLWPVUHDCUFEQ-UHFFFAOYSA-N 478.595 5.380 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2C(F)(F)F)cc1C 32926308 AVSQVRPHGFXCEO-UHFFFAOYSA-N 466.456 5.514 0 40 JKAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCc3ccc(Cl)cc3Cl)n2C)C(C)C)cc1 33437159 WTUQHUGYZQBFMZ-LJQANCHMSA-N 463.434 5.850 0 40 JKAB O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccc(Br)cc2)oc1NCc1ccco1 36293369 LSWCVUQLMSVGDF-UHFFFAOYSA-N 477.311 5.281 0 40 JKAB CCCCC1CCC(C(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)CC1 41085577 RGHONKFAXVFAGB-UHFFFAOYSA-N 453.608 5.823 0 40 JKAB COc1c(Cl)cc(C(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc1Cl 57317046 SALWUBRZBNFNGO-UHFFFAOYSA-N 455.135 5.955 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc2nsnc2c1 59294427 JVDTYBHUHVZVHI-UHFFFAOYSA-N 477.596 5.103 0 40 JKAB CCc1ccc(-n2nc(-c3nc(-c4cccc(Br)c4)no3)c3ccccc3c2=O)cc1 64950084 LEWSBCRKOIAWFR-UHFFFAOYSA-N 473.330 5.428 0 40 JKAB Clc1ccc2nc(N3N=C(c4ccco4)C[C@H]3c3ccccc3)nc(-c3ccccc3)c2c1 89851084 RXDSCAUGNKWTNA-DEOSSOPVSA-N 450.929 6.899 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2c[nH]nc2-c2ccc(Cl)cc2)S1 96116607 IWJRWEXSYILGGN-KXBFYZLASA-N 457.987 5.236 0 40 JKAB CSC1=NC2(CCN(C(=O)Nc3ccc(Cl)cc3)CC2)N=C1c1ccc(C(C)(C)C)cc1 96399203 OJPDBRIFSJUMEA-UHFFFAOYSA-N 469.054 6.226 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC(F)F)cc1)CN(Cc1ccccc1)C2 96399861 UYLJILRWLQUMJU-ZHZULCJRSA-N 472.491 6.091 0 40 JKAB CC(=O)N(c1nc(/C=C2/N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cs1)c1ccccc1F 98002334 BHCPHMUEKBHICC-RQZCQDPDSA-N 476.316 5.618 0 40 JKAB O=c1oc2ccccc2c(NC2CCCC2)c1NS(=O)(=O)c1ccc(C2CCCCC2)cc1 101095784 CMDXQKSLFWNTKK-UHFFFAOYSA-N 466.603 5.996 0 40 JKAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(OC(F)(F)F)cc3)[C@H]2C1=O 101187940 CICFCRFDQMHNBT-VJBWXMMDSA-N 498.457 5.035 0 40 JKAB C[C@@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)c1ccccc1 102684754 PUXBJFHQJQQNSR-JLBUNGTFSA-N 483.321 6.341 0 40 JKAB CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 102752492 ILMPGOMHZRFJFW-XPWALMASSA-N 483.351 5.443 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccccc5c4[C@H]4CCCCCCCCC[C@@H]4[C@@H]3C2=O)cc1 102959142 NXBKXOJXZYWTER-XQVMISGQSA-N 470.613 6.688 0 40 JKAB CCn1cc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)c2ccccc21 106758362 SUNTUZNTNTVJGB-ODLFYWEKSA-N 488.350 5.502 0 40 JKAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccc(C)cc1 113944714 XPFGYICCMOIWQR-XMSQKQJNSA-N 483.461 5.111 0 40 JKAB CC[C@H](C(C)C)[C@@H]1N[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118927338 BXMZOUIVFSMSKZ-AIWGYTSCSA-N 469.754 7.156 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O 205671364 AKBWHZPBTGWVSZ-ZVHZXABRSA-N 470.550 5.442 0 40 JKAB O=C1S/C(=C/c2ccccc2Cl)C(=O)N1Cc1ccc(I)cc1 215204541 WGMHHUFMFFHXNP-OQLLNIDSSA-N 455.704 5.181 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223023522 NLJLBOBPTBYFCH-ZDUSSCGKSA-N 490.258 6.175 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccc2c(c1)CCCC2 223057820 IHLWBCRHWHBYGP-AREMUKBSSA-N 490.669 6.173 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1SCc1ccc(Cl)cc1)Cc1ccccc1F 223096687 WXXLQOWFBUPZMK-UHFFFAOYSA-N 493.025 5.172 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223224130 RIXCGNFFBMZCHH-VWLOTQADSA-N 483.439 5.621 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)c(C)c1 223256443 XPGZCDQKXPYELD-JOCHJYFZSA-N 489.454 5.167 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223329467 UJQIFIHTPAOJQS-AWEZNQCLSA-N 490.258 6.176 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 223331805 CBOGGOQFAXZOBD-SFHVURJKSA-N 481.489 5.869 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 223422281 DRKXIAWVNDMREY-WXVAWEFUSA-N 493.047 5.582 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223436530 XABUGZJEIDKUHF-DQEYMECFSA-N 459.546 5.662 0 40 JKAB Cc1ccc([C@H](NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)c2ccccc2)cc1 223530211 YPYKYBKQXUUYCX-MIKFSWKUSA-N 450.538 5.573 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 223637838 UYIHELRZFXKNQP-DEOSSOPVSA-N 485.411 5.148 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1 223831306 KVUYGDIQJLORFY-IBGZPJMESA-N 459.055 5.358 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 223853589 GWTFDYYEIFZHSX-OAQYLSRUSA-N 453.385 5.399 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 223878767 NKKNQWSGLHPILQ-CYBMUJFWSA-N 459.826 5.292 0 40 JKAB Cc1ccccc1Nc1ccc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)cn1 224004579 WDCPUXYVNNUGFJ-UHFFFAOYSA-N 465.066 6.976 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Br)cc3)o2)cc1 224215395 NYFQVBUBFJYVHZ-DNQXCXABSA-N 490.426 6.590 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(C)c(C)c1 224286510 ZMDAXKNORNHQOM-CLJLJLNGSA-N 482.609 5.453 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 224349546 MAWARXRBAQCRPO-LOSJGSFVSA-N 494.447 7.388 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 224408270 RUMAOYSLCSQSCX-JOCHJYFZSA-N 497.850 5.892 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 224412550 JKALKVLJJBNPSD-XZOQPEGZSA-N 459.502 5.356 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 224468067 WWPROCIKBVZSCQ-AREMUKBSSA-N 497.466 6.459 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 224646688 AQJMEJQTSFHBSB-OAHLLOKOSA-N 471.425 5.308 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccc(C(C)(C)C)cc1)[C@@H](C)C(=O)NC1CCCCC1 224693083 PYTXOWXWVYHVPL-QHCPKHFHSA-N 462.678 6.091 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)c(OC)c1 224814255 XBMYQHFUFQKGGK-SXOMAYOGSA-N 499.640 5.133 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(F)cc1 224985929 VVCXBUFAIJZOQF-MHZLTWQESA-N 492.566 5.043 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 225048736 FHLLCYNEUKZTSD-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)cc1 225055637 LZYUTDMPSLGYSU-NSOVKSMOSA-N 498.652 6.215 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1C 225153636 MSQRPLXQVSOHNC-SXOMAYOGSA-N 496.640 5.160 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2-c2cccnc2)cc1C 225153982 KVSXVPBRFFPIKM-RRPNLBNLSA-N 496.640 5.410 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1 225335727 ABQHCVUPKAYBDR-JWQCQUIFSA-N 455.587 5.232 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1 225365559 TZUZNWWQBCSEJV-WDYNHAJCSA-N 494.664 6.679 0 40 JKAB Cc1cc(NC(=S)NCCSCc2c(Cl)cccc2Cl)ccc1N1CCCC1=O 225366119 DRAYUDMJPMGUOZ-UHFFFAOYSA-N 468.475 5.648 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](CC(C)C)c3ccccc3)cc2)S(C)(=O)=O)c1 225506176 BIJQYVYVLCTGIN-SANMLTNESA-N 478.658 5.787 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 225558484 IFSHBTIFKNNGTE-WMZHIEFXSA-N 461.071 5.853 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 225669218 BWTWWHMHSOQKIW-VGSWGCGISA-N 481.489 5.949 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)N[C@H](C)CC)cc1 225691080 CSWQSGMXVWLOKK-HOYKHHGWSA-N 477.476 6.211 0 40 JKAB CC[C@@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225865679 LMEJKZOYDGNVFP-RTWAWAEBSA-N 497.032 5.223 0 40 JKAB COc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)CCC3CCCCC3)c1)O[C@H]1CCCC[C@@H]21 245226230 LLFCQXHGDPMUTB-QEGDFHJFSA-N 477.645 7.149 0 40 JKAB C/C(=C\CC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 253623388 JHTCFCGNHFWDBQ-ICORRDMZSA-N 484.677 6.817 0 40 JKAB biogenic,in-vitro CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2)C1 257230433 GCHFJCHDRBEOHK-GDLZYMKVSA-N 456.586 5.037 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2cccc(Cl)c2)cc1 260937214 PPINKTMPLGEIGC-LJQANCHMSA-N 483.033 5.210 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2)cc(I)c1OCc1ccc(C)cc1 408551315 CBNPARMOHGJULK-UHFFFAOYSA-N 487.337 5.830 0 40 JKAB Cc1ccc(C)c(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccccc2)c1 408627397 ZYRIBUQTQRBXIR-UHFFFAOYSA-N 484.621 5.405 0 40 JKAB O=C(O)/C(=C/c1c(OCc2ccccc2)ccc2ccccc12)Sc1nc2ccccc2o1 408631691 AMDXJLSCSPLHMX-XYGWBWBKSA-N 453.519 6.778 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccc(Br)cc2)cc1)Sc1nc2ccccc2[nH]1 408634386 QMSCZYPCXJMZGB-BKUYFWCQSA-N 481.371 6.122 0 40 JKAB C[C@H](NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1)c1ccccc1 408645562 LFGJZZHHNKFKEH-SFHVURJKSA-N 480.948 5.272 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1C 408674564 ALRRSLAMQNGPOK-UHFFFAOYSA-N 452.576 5.047 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(C)c(Cl)c3)n2)cc1 408694757 MHJJYLFJPYPSDV-UHFFFAOYSA-N 450.901 5.686 0 40 JKAB CCN(c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1)S(=O)(=O)c1ccc(SC)cc1 408701536 ZKXXHWIOPPVWTM-UHFFFAOYSA-N 476.623 6.029 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccccc3OCc3cccc4ccccc34)S2)cc1 408777498 ATGIFUIGHHRSJG-LAUBZIAYSA-N 466.606 6.581 0 40 JKAB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2sc3cc(C)ccc3c2Cl)cc1 408841033 FFAILDJFWOOUEW-UHFFFAOYSA-N 474.969 6.072 0 40 JKAB O=c1/c(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)sc2nc3ccccc3n12 408902312 HILDUIIPQMUPQD-MYYYXRDXSA-N 452.510 5.328 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccc(Cl)cc2)cc1C 409099520 NZNDFVLQRDOJEZ-UHFFFAOYSA-N 466.969 6.074 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1 409164045 BQNRRUPROOMLSR-UHFFFAOYSA-N 487.206 6.154 0 40 JKAB O=C(NCc1ccccc1Cl)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 409168445 RLDQGWOTEDSMFE-RUZDIDTESA-N 450.991 5.087 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O 409215988 HCIODRYZUIHUIC-YUSFRKCESA-N 451.953 5.462 0 40 JKAB COC(=O)c1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1 524729659 CJFSQCARTCIXEG-KRWDZBQOSA-N 476.868 5.047 0 40 JKAB biogenic C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1 585264621 GARHMYAPEWGSOX-AREMUKBSSA-N 485.914 5.282 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(F)cc2)CO[C@H]1c1cccc(OCC(=O)N2CCCc3ccccc32)c1 585291579 AIKVEIDSHDEUQR-HOMRVSDPSA-N 487.615 6.701 0 40 JKAB Cc1nn(-c2ccccc2Br)cc1[C@@H]1Nc2ccccc2C(=O)N1Cc1cccnc1 639411638 FMJKQJCEHWSONF-HSZRJFAPSA-N 474.362 5.105 0 40 JKAB CC(=O)N(CCc1c(C)[nH]c2ccccc12)[C@@H](C(=O)Nc1c(C)cccc1C)c1ccc(Cl)cc1 719065 CRXIHWBEEGWGCG-MUUNZHRXSA-N 488.031 6.518 0 40 JKAB biogenic,in-vitro COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@H]4C)c(Cl)c3N2)cc1 866978 OXIAARDTXJYHNH-UHOFOFEASA-N 456.896 5.220 0 40 JKAB Cc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3ccccc3)n2-c2ccc(C)cc2)cc1 886743 YFYDENRFQCOROA-FQEVSTJZSA-N 457.603 5.616 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1C 993354 BTOWSXUFUNDPIY-FQEVSTJZSA-N 477.944 5.528 0 40 JKAB COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1 1329778 JZWUMZZAEDJXCZ-QGZVFWFLSA-N 472.614 6.045 0 40 JKAB Cc1cc2cc(CN(Cc3cccs3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1C 1371169 SBLKVYBUGBDFSI-UHFFFAOYSA-N 451.979 6.094 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(C[C@@H](O)Cn1c3ccc(Cl)cc3c3cc(Cl)ccc31)C2=O 1750779 KHZYQDIAJQXNLP-RSLCBRBSSA-N 473.400 5.274 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(=O)OC)=NN2c2ccc(Cl)cc2)S1 1834308 YOUKTDKUUXHLKK-QFIPXVFZSA-N 490.006 5.039 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2c(C)cc(Br)cc2C)sc2c1CC[C@H](C)C2 1925926 DSKNLAWCPKJXRF-LBPRGKRZSA-N 480.424 5.446 0 40 JKAB O=c1c(Oc2ccccc2Br)coc2cc(OCc3cccc(Cl)c3)ccc12 1939999 QKDVAGJBPZLKFC-UHFFFAOYSA-N 457.707 6.580 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12 2074107 GTTKMDQXYVOXIK-UHFFFAOYSA-N 462.018 6.806 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4cccc(OC)c4)nc4ccccc34)c2C(N)=O)C1 2084486 SLZYOQDZCVXQHG-INIZCTEOSA-N 485.609 5.838 0 40 JKAB Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 2254286 VVGIFPXCYLWRTG-RPWUZVMVSA-N 461.352 6.106 0 40 JKAB CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccccc3)sc2c1 2329785 AWFMWWFDBIAIFY-QFIPXVFZSA-N 482.517 5.329 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1F 2358562 MQKIRSFZBOYKEY-UHFFFAOYSA-N 487.387 6.419 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C(C)C)cc2)N2N=CNC2=N3)cc1 2380780 OGIGPJFCURKBCQ-RRPNLBNLSA-N 478.552 5.401 0 40 JKAB CC(C)Cc1nc2sc3c(SCCCc4ccccc4)ncnc3c2c2c1COC(C)(C)C2 2422490 HXLJPIDGVQRAKA-UHFFFAOYSA-N 477.699 7.014 0 40 JKAB CCOc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccc(OC)cc2)cc1 2451086 IYTIGFNTZJDSME-UHFFFAOYSA-N 486.424 6.941 0 40 JKAB CC[C@H](C(=O)OCC(=O)Nc1c(Br)cc(C)cc1Br)c1ccccc1 2627484 XQDNXTVTIJBMIO-AWEZNQCLSA-N 469.173 5.196 0 40 JKAB CC(C)(C)c1cc(NC(=O)COC(=O)c2sc3ccccc3c2Cl)n(-c2ccccc2)n1 2635595 ATBSMLDDPZQNNF-UHFFFAOYSA-N 467.978 5.833 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(N(Cc3ccccc3)Cc3ccccc3)sc2Cl)cc1 2678750 UZAWKWNFMDTLFV-UHFFFAOYSA-N 469.031 6.145 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3c(oc4ccccc43)c2=O)cc1 2715941 HCDNLZXVUAMAMN-UHFFFAOYSA-N 455.539 5.480 0 40 JKAB aggregator COc1ccc(OC)c([C@@H]2Nc3ccc(Br)cc3C(=O)N2c2cccc(F)c2)c1 2746079 MBIWYJSZXUHJOV-OAQYLSRUSA-N 457.299 5.377 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(-c4nnc(S)n4-c4ccc(C)cc4)c3N2)cc1 2792592 FDCVXXKJGGTUBK-RTBURBONSA-N 486.523 5.397 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 2798516 QHHUMTMWLBXVNP-DLYSWHJUSA-N 463.569 6.070 0 40 JKAB O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 2937355 WGMASDXCFUDZGJ-QHCPKHFHSA-N 495.362 5.242 0 40 JKAB aggregator COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)c(C)c4)cc3N2)cc1OC 3011009 LNNBUFRCPIXXIV-DYESRHJHSA-N 474.483 5.430 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1Cl 3134804 IAEYBIDWDCNOLH-UHFFFAOYSA-N 458.867 6.984 0 40 JKAB CCN(C(=O)c1ccccc1O)[C@@H](C(=O)Nc1c(C)cccc1C)c1ccc(Cl)cc1Cl 3146507 MNMZNLZMEKKUKS-HSZRJFAPSA-N 471.384 6.158 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\N(Cc3ccccc3)Cc3ccccc3)c3ccccc3C2=O)cc1C 3266568 UBWMXSMTEXRWIE-SWKFRHMKSA-N 472.588 6.534 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)c1ccccc1 3272641 CZISBYJVJGEDRS-QGZVFWFLSA-N 499.478 6.182 0 40 JKAB Cc1cccc(Nc2nc3cc(C)c(C)cc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)c1 3283487 MOBODIFFTYLIOA-UHFFFAOYSA-N 486.519 6.118 0 40 JKAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)Nc4ccc5ccccc5c4)cc3C2=O)c1 3334662 XOLVIMHBLRKCRT-IBGZPJMESA-N 492.531 5.441 0 40 JKAB CCC(CC)n1c(COc2ccccc2Cl)nnc1SCC(=O)c1ccc(C)cc1C 3405211 AINJARDVGVWZHP-UHFFFAOYSA-N 458.027 6.463 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(COc2ccccc2Cl)n1C1CC1 3412464 FDMDOSOOCRBFJQ-HNNXBMFYSA-N 466.994 5.999 0 40 JKAB CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnnn1-c1ccc(C)cc1C 3428613 OUSZXFHJLKIREO-UHFFFAOYSA-N 487.379 5.257 0 40 JKAB CCOc1cc(C(=O)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)cc(OCC)c1OCC 3770815 ZYPGJZAGQUUAMD-UHFFFAOYSA-N 474.557 6.560 0 40 JKAB Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)NCCCn2ccnc2)cc1 8310639 BSQVDTGHKJPDSE-JJIBRWJFSA-N 488.975 5.082 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3sccc3C(N)=O)nnc2-c2ccccc2Cl)c1 8720963 MSXZPHQWNLDURS-UHFFFAOYSA-N 498.033 5.096 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2ccccc2F)cc1OC 8754834 NDPVCACDUZYDLA-GOSISDBHSA-N 456.564 5.374 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1 8762971 DGGQTYFITYCABS-VQTJNVASSA-N 471.601 5.504 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Cl)c(Cl)c1)N(c1nc(C)cs1)C3=O 8827444 GBHVEIWFPHWRCP-SFHVURJKSA-N 457.338 5.923 0 40 JKAB CCOP(=O)(OCC)c1nc(C(c2ccccc2)c2ccccc2)oc1NCc1ccc(C)cc1 8869123 NGDNJKZFJDJETM-UHFFFAOYSA-N 490.540 6.667 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)c1 8900825 CSKRZTQDKGATNO-SDNWHVSQSA-N 491.374 7.466 0 40 JKAB COc1ccc(Cl)c(N2C[C@@H](c3nc4ccccc4n3Cc3c(F)cccc3Cl)CC2=O)c1 8915805 LBGUEIPGFIXLLL-HNNXBMFYSA-N 484.358 6.060 0 40 JKAB CCc1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C(C)C)cc3)N2C1=O 8918099 OHRGJJCVDTWAGY-XCZPVHLTSA-N 463.581 6.337 0 40 JKAB biogenic COc1cc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)ccc1O 8965122 RSFLVXHYRLNIHJ-HXUWFJFHSA-N 477.460 5.745 0 40 JKAB Cc1ccc(-n2c(/C=C/c3ccccc3Cl)nc3ccc(I)cc3c2=O)cc1 9041500 NZDAFEYUGKPHTF-MDWZMJQESA-N 498.751 6.123 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1cccc(Cl)c1Cl 9059444 GWYDWKRDFDHNBC-UHFFFAOYSA-N 467.381 6.243 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(Cc2c(F)cccc2Cl)CC1 9063688 HBTUACCUNIYFID-UHFFFAOYSA-N 489.871 6.048 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1 9159755 KMBIXYYYWDZLEP-MHZLTWQESA-N 482.580 6.514 0 40 JKAB COC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccccc2Cl)S1 9209472 UJNIWPUVWAFNMD-OAQYLSRUSA-N 459.980 5.065 0 40 JKAB CCCCSc1nc(SCC(=O)Nc2nccs2)c2c3c(sc2n1)CO[C@](C)(CC)C3 9209586 DMPJMBBKCKHARL-OAQYLSRUSA-N 494.733 6.012 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCCSc3ccc(Cl)cc3)n2)cc1 9254519 PIGSESQWUBTOTG-UHFFFAOYSA-N 460.024 5.611 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1cccc(Cl)c1 9281703 CHHFIRRUJDMPBX-FQEVSTJZSA-N 490.781 5.569 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9336125 ZJTJPYIWRMIOLQ-LJQANCHMSA-N 491.667 5.738 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Br)cc1 9358430 LODGTGWMDUNYSX-QHAWAJNXSA-N 483.749 5.154 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)N2CCC[C@H]2c2cccs2)c1 9389712 GKHNGVAOGKQMFU-FQEVSTJZSA-N 452.601 5.465 0 40 JKAB CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(OC)c2OC)cc1 9391318 UXWSCWLHFLXSAZ-DEOSSOPVSA-N 491.584 5.102 0 40 JKAB COc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)ccc1OCCC(C)C 9408992 HWLQAXWBHLHDOQ-MHZLTWQESA-N 487.556 5.554 0 40 JKAB COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cccc(Oc2ccccc2)c1 9409061 ACGBFQUSJCCWAH-AREMUKBSSA-N 455.514 5.156 0 40 JKAB CC(C)c1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 9424951 BBOAOUIQFRWEGW-DJGBTNNQSA-N 466.430 5.346 0 40 JKAB COc1ccc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccccc2)cc1OC 9433824 ZZGHWJHTNRUFBY-XMMPIXPASA-N 490.357 5.606 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1sc2cc(Cl)ccc2c1Cl 9698212 GJNAKRDYYRDOLW-UHFFFAOYSA-N 479.370 5.051 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c(oc3ccccc32)c1=O 9751252 KQPSEOQWYDMBNP-UHFFFAOYSA-N 489.519 5.938 0 40 JKAB O=C(COC(=O)c1sc2cc(Cl)ccc2c1Cl)c1cc2c3c(c1)CC(=O)N3CCC2 9882775 DSTBJTNBDRPZBU-UHFFFAOYSA-N 460.338 5.083 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2nc(-c3cccc(Br)c3)cc(C(F)(F)F)c12 9933408 LZVIDYGNCMJCSJ-UHFFFAOYSA-N 466.688 6.831 0 40 JKAB COc1ccccc1C(=O)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 9948542 WBMRBWYCJJQGDF-UHFFFAOYSA-N 482.371 5.506 0 40 JKAB Cc1cc(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1C 10058832 ZBIBDBHJRVAOFT-AREMUKBSSA-N 478.386 5.382 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc3ccccc23)cc1)c1cccc(Cl)c1 10329125 SQSFMOAYRMVBJB-UHFFFAOYSA-N 464.974 5.712 0 40 JKAB COCCn1c(SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)nnc1-c1cccc(C)c1 10332047 KPESBILPXKCOFJ-HSZRJFAPSA-N 496.633 5.098 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2C)cc1 10369030 BDGRSUKBLWDNNO-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 12193767 HUGVGHWDQKWRFI-BHYZAODMSA-N 476.620 8.041 0 40 JKAB CC1(C)C[C@@H](N(CCN(C(=O)c2ccccc2)[C@H]2CCOC(C)(C)C2)C(=O)c2ccccc2)CCO1 12296345 FWHLAGJRGFLYKO-UIOOFZCWSA-N 492.660 5.186 0 40 JKAB biogenic COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1ccc(Cl)c(Cl)c1 12419352 YYZDUROFUGAZAO-UHFFFAOYSA-N 487.408 6.425 0 40 JKAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccnc1 12533487 JYFGLFWBDJNZTI-OXQOHEQNSA-N 456.015 5.153 0 40 JKAB Cc1nn(-c2ccccc2)cc1C=C(c1nc2ccccc2s1)c1nc2ccccc2s1 12560011 ZNKQKXOLSDYEMQ-UHFFFAOYSA-N 450.592 6.989 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3C)C2)c2ccccc12 12770253 XGUXFELMFAGJPP-KRWDZBQOSA-N 481.390 5.410 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)Cn3c(S)nnc3-c3ccc(Cl)cc3)n2)c(C)c1 12785183 QWSMRPVLMAXOJP-UHFFFAOYSA-N 470.023 5.575 0 40 JKAB Clc1c(-c2nnc(SCCOc3ccc(Br)cc3)o2)sc2ccccc12 13041468 QKGZUHXTPVFTTM-UHFFFAOYSA-N 467.797 6.538 0 40 JKAB COC(=O)c1ccc(CSc2nc3scc(-c4ccco4)c3c(=O)n2-c2ccccc2)cc1 13095825 YUDJJUBVXQGKEE-UHFFFAOYSA-N 474.563 5.786 0 40 JKAB COc1ccc(C)cc1-n1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nc2cc(Cl)ccc2c1=O 13134078 AYFQNAPCGUDUKD-IRXDYDNUSA-N 486.037 5.238 0 40 JKAB Brc1cc2c(c(CSc3ccc4c(c3)OCCO4)c1)O[C@@H](c1ccccc1)OC2 13149949 CAYFUWNHAWKABH-QHCPKHFHSA-N 471.372 6.120 0 40 JKAB COCCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nnc1-c1cccc(C)c1 13160815 DRVKUUYCKXBYRF-UHFFFAOYSA-N 482.631 5.333 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13498471 ACPSKAJVYMJTAV-HHHXNRCGSA-N 496.615 5.118 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13498866 LVWGXRPPWVLLJV-XMMPIXPASA-N 464.658 5.418 0 40 JKAB CCC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499614 KQEIPBNGXCVCMN-NDEPHWFRSA-N 498.675 5.660 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500066 BAAALFQOJCXVNQ-VWLOTQADSA-N 476.669 5.923 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O 13500996 JKKFWECEZBBCOK-HHHXNRCGSA-N 498.675 5.833 0 40 JKAB COc1cc(OC)c(-c2nc(-c3cccc(Cl)c3Cl)c(-c3ccccc3)[nH]2)cc1OC 13532570 UATJHQIWYAPWDI-UHFFFAOYSA-N 455.341 6.743 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1 13631070 NAQRCIBZVCUACT-INIZCTEOSA-N 457.357 5.971 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\Nc2ccccc2)cc1O 13943967 NTHHOXRCNNBAPV-VYIQYICTSA-N 464.319 5.389 0 40 JKAB O=C1S/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1ccc2ccccc2c1 13945827 MOYHUJLVJUDAMP-UFFVCSGVSA-N 463.356 6.320 0 40 JKAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 14091764 AGJDROSJDRZKGB-UHFFFAOYSA-N 485.824 5.588 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)c1cccs1 14121977 ZSOOFJOYGASQES-CTNGQTDRSA-N 475.639 5.105 0 40 JKAB O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccc(Cl)cc1Cl 14153005 ARWKYFLKPFBJBX-UHFFFAOYSA-N 482.161 5.626 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3O)nc2c1 14270180 VYUNCQNEOXENBZ-UHFFFAOYSA-N 457.511 5.690 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc(F)c(Cl)c1 14274311 DBTFQRLROLSJKL-UHFFFAOYSA-N 496.583 5.140 0 40 JKAB Cc1ccc(NC(=O)Cc2coc3ccc4ccccc4c23)cc1S(=O)(=O)N1CCCCC1 14358745 RLPQBBNIOIMAFI-UHFFFAOYSA-N 462.571 5.250 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)Nc1ccc(F)c(F)c1F 15906654 TUWDIIOLSVNWHM-JTFWXBGUSA-N 468.242 8.269 0 40 JKAB C[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)c4ccc5c(c4)OCO5)c2)N3)C1 15947517 ATCULDRCTLLBFN-DMZKTXOQSA-N 462.527 5.250 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccc(C)cc2)cc1 16789397 VDSPVEGMVHEFBL-UHFFFAOYSA-N 472.614 5.811 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc(Cl)cc1 17083423 IYBKQRYDDCMBTI-DEOSSOPVSA-N 484.777 5.152 0 40 JKAB Cc1cc(Cl)ccc1NP(=O)(/C=C(\Cl)c1ccccc1)/C=C(/Cl)c1ccccc1 18182329 WJHXPSARHRDQCQ-KBNZVFGVSA-N 462.744 8.813 0 40 JKAB Cc1cc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)ccc1NS(C)(=O)=O 20456993 RYALKXCOBDGMPA-UHFFFAOYSA-N 479.602 5.169 0 40 JKAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 20493270 HNNWESIIFSEPDL-MRXNPFEDSA-N 478.492 5.221 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1ccc(OCC)c(OCC)c1 20672281 ALRDPAKEZOWOJI-MHZLTWQESA-N 483.568 5.823 0 40 JKAB C[C@H](NC(=O)c1ccccc1SCC(=O)N(C)C1CCCCC1)c1cc2ccccc2o1 21557453 LGTPPPFOJGSKHZ-SFHVURJKSA-N 450.604 5.807 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cc1 22274414 ZWQFDOWSESWWOR-UHFFFAOYSA-N 488.565 5.322 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22429397 DOZSZFGDHOZIMO-QHCPKHFHSA-N 471.022 5.420 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 22510670 OKNPPPPWWISYDU-XMMPIXPASA-N 452.576 5.209 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2cc(C)c(C)cc2C)c(C)c1 22539596 ALKPRBJDIKFLSG-SHQCIBLASA-N 492.685 5.304 0 40 JKAB COC(=O)c1cccc(Cn2nc(-c3ccccc3OC)c(Cl)c2-c2ccccc2OC)c1 22571466 PVRBQDHDNCVHIZ-UHFFFAOYSA-N 462.933 5.723 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2s1 22578202 BBZXVQZODSRZTC-MDWZMJQESA-N 466.632 5.685 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2s1 22740389 JNPVVCXUJJEVFZ-UHFFFAOYSA-N 483.018 5.968 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(Cl)cc(Cl)c2)sc2c1CCN(Cc1ccccc1)C2 23153713 PTGMPXVJMZLBOJ-UHFFFAOYSA-N 489.424 6.042 0 40 JKAB CCOc1cc(/C=C2\SC(=S)N=C2O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 26675815 BYAPMMVWPWLXAS-PXNMLYILSA-N 474.818 6.954 0 40 JKAB Cn1c(=O)n(C)c2cc(SC3CCCCC3)c(NC(=O)c3ccc(Br)cc3)cc21 28049185 PUDQCENSOARMOZ-UHFFFAOYSA-N 474.424 5.317 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccccc3F)nc2C(=O)Nc2ccc(F)cc2)cc1 28293348 YTIQKPKIJWVNFG-UHFFFAOYSA-N 479.577 6.759 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)Cn1c(C(F)(F)F)nc3ccccc31)CC2 29762170 VREXCHOWPBRZCX-VWLOTQADSA-N 495.501 5.247 0 40 JKAB Cn1ccc(C(=O)N(Cc2cccc(C(F)(F)F)c2)Cc2cccc(C(F)(F)F)c2)cc1=O 30475861 NMHKBHGUJHJFDZ-UHFFFAOYSA-N 468.397 5.266 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)sc2c1 32119059 IRLNJLVFDLPEQK-UHFFFAOYSA-N 470.019 6.679 0 40 JKAB O=C(COc1ccccc1-c1nc2ccccc2s1)Nc1ccc(Cl)cc1C(F)(F)F 32958139 LNNYWHNKRDICAW-UHFFFAOYSA-N 462.880 6.653 0 40 JKAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)N(Cc1ccccc1)Cc1ccccc1 33869280 REDXRBVKUFOROX-LJAQVGFWSA-N 482.605 5.896 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4cccc([N+](=O)[O-])c4)cc3)C(O)=NC2=S)cc1 34854761 BRCHRRZDDNRGSB-HZHRSRAPSA-N 487.537 5.408 0 40 JKAB C/C(=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(=O)O 35458149 VOYZLKWKVLYJHD-IPYMOLBOSA-N 454.695 7.608 0 40 JKAB biogenic,in-vitro C[C@H]1C[C@@H](C)CN(CCC(=O)O[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1 35485016 UZYZRISMGTUDCJ-AWLIVGBKSA-N 457.699 5.878 0 40 JKAB biogenic COc1ccc(CCNc2oc(-c3cccc(C)c3)nc2S(=O)(=O)c2ccccc2)cc1OC 39844317 MJGMSDUQUVZCGU-UHFFFAOYSA-N 478.570 5.155 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)nnc2c1-c1cccc(Cl)c1 40385171 RLFMEPPZCICPHS-UHFFFAOYSA-N 475.858 5.171 0 40 JKAB CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(OC)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 44848222 OZIYEBXGQWSQJR-SFHVURJKSA-N 484.643 5.123 0 40 JKAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)c(C)c1 57487703 YYHFZKDMAUGXQN-UHFFFAOYSA-N 463.628 5.205 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641533 ZSUCWUCRAWPLQF-SANMLTNESA-N 486.664 5.738 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57641986 CMTNUQFSILISHU-XMMPIXPASA-N 472.637 5.430 0 40 JKAB CSc1nc2ccc3nc(Nc4nc5c(Br)cccc5s4)sc3c2s1 62007442 SFSHDCFJGLVPTJ-UHFFFAOYSA-N 465.448 6.744 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CN6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 70688130 MCQNPWNREVNWDQ-IKEOEMBBSA-N 455.683 5.858 0 40 JKAB biogenic COc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)cc1Cl 72328546 GSMKIBNJCRRBOE-UHFFFAOYSA-N 452.967 5.406 0 40 JKAB Cc1c(Br)c(N)c(Br)c2nc(-c3cc(Br)ccc3Cl)oc12 73639527 SMQKBJWVDPWFIP-UHFFFAOYSA-N 495.396 6.326 0 40 JKAB CN1CCN(c2ncc(-c3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)cc2C(F)(F)F)CC1 91695098 DLNKESDFRKBCFM-UHFFFAOYSA-N 474.914 5.425 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3cccc(Br)c3)[C@@H]2C1=O 95346074 YFEBEVINXQOVED-BDTNDASRSA-N 497.776 5.462 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(Cl)cc2F)C1=O 98086818 VRTAQRCIAPTXAG-UCQKPKSFSA-N 469.965 7.048 0 40 JKAB Cc1cc(Br)ccc1S(=O)(=O)Nc1c(NC2CCCCC2)c2ccccc2oc1=O 101095122 NAVJPYQNPWUNDL-UHFFFAOYSA-N 491.407 5.409 0 40 JKAB COc1ccc(C(=O)Nc2oc3c(C)cccc3c(=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1 101390036 AKCJHMYXONZMDX-UHFFFAOYSA-N 475.497 5.055 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)N1c1c(Cl)cccc1Cl 102706949 MSBVFUXMYIKKSU-LSQMVHIFSA-N 489.358 6.198 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccc(Br)cc1 102732309 LODGTGWMDUNYSX-ACRUOGEOSA-N 483.749 5.154 0 40 JKAB CCC1=CC[C@H]2C(=O)[C@@H]3[C@@H](C(=O)[C@H]2C1)[C@@]1(c2ccccc2)O[C@@]3(c2ccccc2)c2ccccc21 104004662 XXNVDHFBMHOAKY-CVTQGOLTSA-N 460.573 5.964 0 40 JKAB C[C@H](OC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 104804892 KLIQTAKNHLYQGM-FIIHVZPVSA-N 495.428 5.318 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 107042597 PMRTUYXQDUSDIX-UHFFFAOYSA-N 475.174 7.639 0 40 JKAB O=C(COc1ccc(Br)cc1)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 108112053 BMMHAZBQHNJBRF-UHFFFAOYSA-N 484.733 5.893 0 40 JKAB O=C1S/C(=C/c2ccccc2OCCOc2ccccc2)C(=O)N1Cc1ccccc1Cl 214082993 UUQCQLHERIGLNJ-XQNSMLJCSA-N 465.958 6.034 0 40 JKAB O=C(Nc1ccccc1OC(F)(F)F)/C(=C/c1ccccc1C(F)(F)F)NC(=O)c1ccccc1 215714883 KTZMUOAVHDPXTL-RGEXLXHISA-N 494.391 6.014 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 222792991 QMJLMFQTZDUJLO-XMMPIXPASA-N 477.476 6.381 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c(C)c1 222982849 QIUXKEPUMKYKDH-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c1 223056560 NHWZQZSLIPNMFB-MRXNPFEDSA-N 497.488 5.567 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1OC 223125467 SMZKTJBPLWCMIJ-DEOSSOPVSA-N 464.993 5.015 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cccc(C)c1 223252530 PYABJRWYRACCLZ-MOPGFXCFSA-N 491.495 5.323 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 223291280 BJQIGGDHJTYINF-IRPSRAIASA-N 486.656 5.709 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1C(C)C 223349678 BDBUOWCKRYHVJS-GOSISDBHSA-N 477.476 6.523 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223357722 MTLKBEGFNGBBJX-QFIPXVFZSA-N 473.057 5.738 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 223379485 HXQGBFZLCLTHDS-QGZVFWFLSA-N 497.488 5.569 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccccn1 223554134 WFAXYVQKLIIZTP-DHIUTWEWSA-N 481.408 6.216 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 223595017 AEFXADCQTITUTF-IBVKSMDESA-N 497.466 6.091 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223794759 KCAIPCGBTLMPRW-SFHVURJKSA-N 493.500 6.011 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1ccc(N2CCc3ccccc3C2)nc1 223989121 HAUSMQKZQKQSHW-UHFFFAOYSA-N 477.077 6.096 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 223991776 RXNDUCAXLFCVAG-QHCPKHFHSA-N 477.070 5.555 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Br)c2)cc1 224211565 QFOCOMOXGYDQKE-BJKOFHAPSA-N 489.442 6.120 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 224241979 JYCJFJYDYJLWMC-JOCHJYFZSA-N 477.432 5.547 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 224329416 KATBKYQZIAHKEH-JWQCQUIFSA-N 459.018 6.265 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)c1C 224384953 VUDRGBLPLAECEB-GOSISDBHSA-N 465.421 5.179 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1COc1ccc2ccccc2c1 224642934 JFOJXYOUXGJBBN-UHFFFAOYSA-N 457.526 6.087 0 40 JKAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccc2ccccc2c1 224644812 YTDVBQQPFJKDCX-UHFFFAOYSA-N 480.608 5.776 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccc2ccccc2c1 224646442 ZNOJWRKDBNLJAY-UHFFFAOYSA-N 499.916 7.742 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cc(C)n(C)c3C)cc2)cc1 224735417 IPLKKWXVTDJIFO-KAYWLYCHSA-N 484.625 6.015 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1C 224866097 ZFNPYGUWNBGNJE-LJQANCHMSA-N 491.459 5.855 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224920717 WTFZEICSKDTAJA-IBGZPJMESA-N 491.459 5.855 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 224930770 GKHCJDUAYISWMO-RUZDIDTESA-N 464.606 5.083 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 224930973 JLCKBZADBDZASW-MRXNPFEDSA-N 465.396 5.541 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)cc1Cl 224952710 MXISAEZQGLIDCE-LOSJGSFVSA-N 491.016 5.720 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 225036165 VMDHRLSNWHXWKE-UHFFFAOYSA-N 466.946 5.555 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N1CCS/C1=C/c1nc(-c2ccccc2F)no1 225241592 YGLGFECAFZWDKK-HAVVHWLPSA-N 457.530 5.582 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 225490963 KCMHADAOSXMZNW-HHHXNRCGSA-N 460.593 5.315 0 40 JKAB CC(C)Oc1cccc(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c1 225566042 IELBGGHSXOVGIG-UHFFFAOYSA-N 488.697 6.922 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 225697112 HESVNUTXYYFFIX-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2n1Cc1ccc(Cl)cc1 225782707 DBHACNDMOPRPDL-UHFFFAOYSA-N 465.383 5.219 0 40 JKAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 225854706 PLFWYMLZAYVGKP-HHHXNRCGSA-N 456.586 5.334 0 40 JKAB COc1ccc([C@H](CC(=O)c2ccc(Cl)cc2)Nc2ccc(I)cc2)cc1 226762279 ANCGWSXTYCYFOO-NRFANRHFSA-N 491.756 6.379 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2ccccc2Cl)C1 257245543 IQAOKSLCJDNDHA-JWQCQUIFSA-N 485.411 5.378 0 40 JKAB CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccc(F)cc2)n(Cc2ccccc2OC)n1 257262417 LLHRLGAHZOGPTA-UHFFFAOYSA-N 474.532 6.290 0 40 JKAB Cc1cncc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)c1 257265736 MABKWKFXLSVJIP-OZXSUGGESA-N 492.019 5.002 0 40 JKAB COc1ccc(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)cc1NCc1ccncc1 257277673 NYXWHTFYFJSFLZ-UHFFFAOYSA-N 466.585 5.345 0 40 JKAB CC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260810952 LMEJKZOYDGNVFP-LEWJYISDSA-N 497.032 5.223 0 40 JKAB COc1cc(C(=O)Nc2ccc(Br)c(Cl)c2)cc(Cl)c1OCc1ccc(C)cc1 408552867 LFHSZSVIOUDDNR-UHFFFAOYSA-N 495.200 6.904 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O)N1CCCC1 408553108 XJWQRUHEELRSCS-UDWIEESQSA-N 491.396 5.231 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408556989 MDJKBZIZKNUFMU-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB CCCOc1c(Br)cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC 408558859 SSRLRNCRKYMTNO-LJQANCHMSA-N 456.789 5.679 0 40 JKAB Clc1cccc(COc2ccc(CNc3ccc(Br)c(Cl)c3)cc2Cl)c1 408560333 YUCVRFLRWJAWBX-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccc(C(C)C)cc2)cc1 408582476 WRYRUFOBEPHFBJ-UHFFFAOYSA-N 491.440 6.259 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1ccc(Cl)cc1Cl 408593914 QPSZXGKMQANJNO-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2cccc(C)c2)cc1 408624552 SURQIUVLRMDUIU-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccccc5)cc4)cc3)C(=O)[C@H]2C1 408679069 GBNOKMIEXKQSMD-DQEYMECFSA-N 479.536 5.037 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2ccc(C)c(C)c2)c1 408698554 OAQKEJHOACESAC-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(F)c3)nn2-c2ccc(Br)cc2)cc1 408698909 STNVHSJLQRMNEY-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nc2-c2ccccc2)c1 408699107 USWYJKPMRXHNKT-UHFFFAOYSA-N 476.330 5.045 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2cccc(Cl)c2)cc1C 408699534 XQKMTNVWZYHVCO-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1C 408731626 MLNDAHMLGAWXLX-HDUOHBRYSA-N 499.566 5.978 0 40 JKAB CCOc1cc(Cl)c(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC 408866635 HLPCYHOIRCGVAK-GRSHGNNSSA-N 452.359 6.027 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(Cl)cc1 408907466 OSXIZOOFJOQAFH-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 409017891 GIAXEXUTCUDSAB-OTGIAGGSSA-N 480.369 5.560 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)Cc2ccccc2Cl)cc1 409063048 GCOGTXQBQVPIIU-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C1=O 409071747 LDZUOODQHUGGIX-LICLKQGHSA-N 499.757 5.580 0 40 JKAB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409079769 LJLIFGYQTNATLF-NDENLUEZSA-N 458.917 5.292 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1c(C)cc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 409124409 HKHBMADDDMLXIA-UHFFFAOYSA-N 466.603 5.153 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccc(C)cc1 409320030 OVMZBKPLERSYGQ-UHFFFAOYSA-N 480.630 5.578 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 409411415 WLKSSMODACVRJD-UHFFFAOYSA-N 456.995 5.881 0 40 JKAB S=C(NCc1ccccc1)n1nc(Nc2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1 575443223 QWWQXMUPECKFEH-UHFFFAOYSA-N 468.413 6.600 0 40 JKAB CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccccc4Cl)ccc3O2)cc1 585267710 VRISWYKMBHIROK-NDEPHWFRSA-N 477.988 5.566 0 40 JKAB CCN(CC)CC(=O)N1CCCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1 643568563 VXTRCGMUNQJKEF-UHFFFAOYSA-N 488.028 5.194 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)CCc1ccccc1Cl 643584712 VOZZLHQFRIJFPH-DEOSSOPVSA-N 499.095 6.241 0 40 JKAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)O2 1848355838 ZGYFKQRUWDXDJR-NDEPHWFRSA-N 474.532 5.426 0 40 JKAB Cc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 836761 DXMJIKVUVJZNEV-OAHLLOKOSA-N 451.206 5.061 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865867 REKKDLLFGMDEPU-DGCLKSJQSA-N 495.741 6.817 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2-c2ccccc2)c1 925089 RRIIJWDRGAFGEZ-UHFFFAOYSA-N 490.658 5.314 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cc1cccs1 1336066 LFEOJBXNWYKFNZ-DEOSSOPVSA-N 470.635 5.710 0 40 JKAB Cc1cc(NCCCCCCNc2cc(C)[n+](C)c3c(Cl)cccc23)c2cccc(Cl)c2[n+]1C 1699924 UYVSRYZAIWCANI-UHFFFAOYSA-P 497.514 6.650 0 40 JKAB COc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)cc1 1823023 CPMCJMHDYWNGRI-OAQYLSRUSA-N 478.639 5.845 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)c(C)c1 1846148 TXRCWAWQHGCSMW-UHFFFAOYSA-N 471.354 7.280 0 40 JKAB CC(C)(C)c1cc(C(=O)NCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc(C(C)(C)C)c1 1862772 GGWRLXOLGPFEAL-UHFFFAOYSA-N 485.624 6.105 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc(Cl)ccc1O 1895087 KTBDYEIBOIKPMY-UHFFFAOYSA-N 458.728 7.550 0 40 JKAB O=C(NCCc1ccc(F)cc1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1 2122217 UAHQNFNEMUODBM-UHFFFAOYSA-N 488.360 6.257 0 40 JKAB biogenic CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)c12 2148937 GZAJSMVAHJOTDB-XMMPIXPASA-N 465.546 5.615 0 40 JKAB biogenic O=P(Oc1ccccc1)(Oc1ccccc1)[C@H](Nc1ccc(Br)cc1)c1ccccc1 2267610 HLVSWBGFLVXSLX-VWLOTQADSA-N 494.325 7.911 0 40 JKAB O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2364616 YQWWDUDBNKMOGO-UHFFFAOYSA-N 487.946 7.385 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)NCCCc3ccccc3)c3nc4ccccc4nc32)cc1Cl 2404250 OSFYTYBNYKSRHF-UHFFFAOYSA-N 485.975 5.181 0 40 JKAB Cc1ccc(Cl)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl 2427800 BHPFBXGAGINEGT-UHFFFAOYSA-N 493.803 6.443 0 40 JKAB O=C(c1sc2c(c(-c3ccc(F)cc3)nn2-c2ccccc2)c1Cl)N1CCCc2ccccc21 2655678 KFODRYTYIYOLLL-UHFFFAOYSA-N 487.987 7.140 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3ccccc3Cl)c2c1C 2658117 JYOZMGSMGLFTSV-UHFFFAOYSA-N 470.019 6.866 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2C)n2ncnc2N3)cc1OC 2707196 ZMYJCBXNKNDYFE-IZZNHLLZSA-N 452.514 5.164 0 40 JKAB Cc1ccc(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 3013956 GGRMQJCHILBSIK-UHFFFAOYSA-N 462.592 5.636 0 40 JKAB O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 3176637 XUYKKXCRNYQXJX-UHFFFAOYSA-N 496.539 6.855 0 40 JKAB CN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 3291921 JUQUYQDBOOCYBW-UHFFFAOYSA-N 499.478 5.964 0 40 JKAB Cc1ccc(-n2c(SCc3nc4ccccc4s3)nnc2-c2ccc(Cl)cc2)cc1Cl 3293133 SPDBNFTVKCVUBW-UHFFFAOYSA-N 483.449 7.452 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)Cc1sc(-c2cccnc2)nc1-c1ccc(C)cc1 3305212 HZVMOPOKKMYGHM-UHFFFAOYSA-N 457.555 5.538 0 40 JKAB CCCCOc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 3330493 ZTXPQGCMTHAEFE-UHFFFAOYSA-N 453.922 6.107 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(OC)cc2)cc1 3364399 PXMDBRHKXSJMSH-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(C)c(C)c1 4199822 KLURAKFRZWRWTE-BWPNAZKDSA-N 455.576 5.202 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)Nc3ccccc3CC)cc2c1 6135120 YOQXVKLWDPZPPM-UHFFFAOYSA-N 485.653 6.061 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 6973520 TYUFSEFRQVENSA-VWLOTQADSA-N 482.671 5.580 0 40 JKAB Cc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(Cl)cc5)c(=O)n42)c2ccccc2CC3)cc1 8398286 USKCOVPCRCQECR-MKWGYRPRSA-N 469.009 5.281 0 40 JKAB CCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)c1 8586730 JSOZKIORYCZXFD-UHFFFAOYSA-N 486.593 5.733 0 40 JKAB aggregator Cc1ccc(C)c(CSc2nc(-c3ccccc3F)nc3c2Cc2c(CO)cnc(C)c2O3)c1 8589146 DIJVPDACLCSYIH-UHFFFAOYSA-N 473.573 6.084 0 40 JKAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 8683789 PQEUJIILRCNXBQ-GOSISDBHSA-N 491.638 5.779 0 40 JKAB aggregator O=C(CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O)Nc1cc(Cl)ccc1Oc1ccccc1 8719390 VUCFQYGYZRKOIT-HHHXNRCGSA-N 489.959 5.245 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1F)c1cccc(Cl)c1 8810220 WUKDLJHRYQCTGI-UHFFFAOYSA-N 483.746 5.295 0 40 JKAB O=C1CS[C@@H](c2ccc(-c3ccccc3Br)o2)N1CCCOCc1ccco1 8881243 BBLFGHFKOVEXEU-NRFANRHFSA-N 462.365 5.483 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4cccs4)cc2)N3)C1 8919732 ONQONRIOILLVIN-AOMKIAJQSA-N 480.655 6.999 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCCOc1ccc(C)c(C)c1 8952142 INHZLBXFFHAYMC-UHFFFAOYSA-N 490.625 6.004 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2n1Cc1cccc(Cl)c1)c1ccccc1 9019970 BVPJUVZMYUFOOQ-SANMLTNESA-N 465.984 6.452 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)/C=C/c2ccccc2)cc1 9041361 REWFTXBYCSRJAX-NRESZANFSA-N 461.359 5.849 0 40 JKAB Cc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3C3CCCCC3)sc2c1 9095730 LZYQPALKXTWBMJ-UHFFFAOYSA-N 464.620 5.494 0 40 JKAB Cc1cc(O)c(-c2[nH]nc3c2[C@@H](c2cccc(OCCC(C)C)c2)N(CCCO)C3=O)cc1Cl 9243761 KGUGFPDJALEREF-RUZDIDTESA-N 483.996 5.097 0 40 JKAB CCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 9260647 ZXBAAYKOHICXPM-HSZRJFAPSA-N 456.571 5.697 0 40 JKAB COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(SC)cc2)c1 9281760 ZUKVWTLADVZFMC-ISKFKSNPSA-N 481.415 6.422 0 40 JKAB C[C@H](NC(=O)/C=C/c1ccccc1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl 9357498 IYVSJLKVKYNMHR-ZWKQNVPVSA-N 450.369 6.282 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2cccc(Oc3ccccc3)c2)N1Cc1ccco1 9408986 YLWHTIOPGRTVGD-MHZLTWQESA-N 463.493 5.913 0 40 JKAB O=C(Nc1nc2ccccc2[nH]1)c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl 9463861 WDIKUOYGSDZNKG-UHFFFAOYSA-N 479.320 5.062 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)c2C)cc1 9525777 HJQOAOLJZJCBGL-UHFFFAOYSA-N 458.945 6.276 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccccc1)Nc1cc(Cl)ccc1Cl 9599208 BVUQRHXJIHXMBC-UHFFFAOYSA-N 460.430 6.617 0 40 JKAB COc1ccc(-c2noc(CN(C)C(=O)c3cc(Cl)ccc3OCc3ccccc3)n2)cc1OC 9667384 ZKNGQAINGSWOFT-UHFFFAOYSA-N 493.947 5.258 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccccc2OC)cc1 9679388 OYRCCUNCFFSLNM-HHHXNRCGSA-N 497.551 5.411 0 40 JKAB Cc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1C 9731014 QSQMQEJTHGEKPM-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(OCc3ccccc3C)cc2)n2ncnc2N1 9908198 QOQUEJCMZHVENA-RUZDIDTESA-N 485.975 5.747 0 40 JKAB CN(C(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)c1ccccc1 9946406 HNOOZBRBGGQZOD-UHFFFAOYSA-N 489.567 5.027 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nnc(C3CC3)o2)cc1 10028587 CBKSHUAIBLDUMP-XMMPIXPASA-N 484.581 5.579 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 11916116 ZKUZNAIJNOLMPM-UHFFFAOYSA-N 481.961 5.463 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2C)C(=O)c2ccco2)cc1 12478680 MDWAPEIVLWRVKI-HHHXNRCGSA-N 474.601 5.472 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCN3CC)C(=O)Nc3ccccc3Cl)cc2c1 12708900 FMXYUIXAENODJD-FQEVSTJZSA-N 483.012 5.099 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)Cn1nc(-c2ccccc2Br)[nH]c1=S 12787493 GEQLWCFKSFTBGW-GFCCVEGCSA-N 460.426 5.630 0 40 JKAB COc1ccccc1[C@@H]1CN2C(=O)N(c3ccccc3C)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12874393 UDMHYLSUASMPNO-MMTVBGGISA-N 451.526 5.314 0 40 JKAB biogenic Cc1cc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)ccc1Br 12880629 HMZCXVBXGROZKX-UHFFFAOYSA-N 463.426 5.067 0 40 JKAB O=C(NCc1ccc(-c2nc3ccccc3s2)o1)c1ccccc1I 12908408 RCYFOTHWSXOBNM-UHFFFAOYSA-N 460.296 5.091 0 40 JKAB CC(=O)N[C@@H](CC(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(C)cc1 12982656 JJESQWMMMODGOF-KCWPFWIISA-N 474.004 5.645 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc4ccccc4c3)CC2)cc1 12992683 JGWHYQXGGQKULM-UHFFFAOYSA-N 464.631 5.023 0 40 JKAB CC[C@H](C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 13025648 YSRCABYLHXVCNG-UUOWRZLLSA-N 450.604 6.302 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2cccc(C)c2)cc1 13117833 HYTLDMXQQGRHTK-NDEPHWFRSA-N 478.548 5.692 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)sc2c1CC[C@@H](C)C2 13141731 GVMIUGYKYFMRNH-LLVKDONJSA-N 464.012 5.310 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cc(-c4cccs4)nc4c3c(C)nn4-c3ccccc3)n2)o1 13148379 TVTJVLYYOJCXTP-UHFFFAOYSA-N 497.605 6.735 0 40 JKAB Cc1ccc(CN(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2C)cc1 13502170 QCYQNUSMMAHDHW-MHZLTWQESA-N 455.602 5.531 0 40 JKAB Cn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(Cl)cc1Cl 14069921 RAUAGWRXIKPIRE-UHFFFAOYSA-N 450.376 5.129 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)n2C)c1 14081952 FWGACFVAHFSOFI-UHFFFAOYSA-N 455.996 5.298 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 14154682 RFEBINJWIAVNMW-UHFFFAOYSA-N 475.035 5.280 0 40 JKAB NC(=O)c1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2c1CCCC2 14274787 FIDKVPRZPODGIQ-UHFFFAOYSA-N 494.425 5.419 0 40 JKAB COc1cc(NC(=O)c2cc(Cl)cc(Cl)c2OC)ccc1NC(=O)c1cc2ccccc2o1 14278736 OCJWDZGEFRIGNK-UHFFFAOYSA-N 485.323 6.261 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3cccc4ccccc34)ccc2Cl)cc1 14359729 OIIWMQYULAVFNB-UHFFFAOYSA-N 480.973 5.484 0 40 JKAB COc1ccc(OCCCC(=O)Nc2nc(-c3cc(C)n(C[C@H]4CCCO4)c3C)cs2)cc1 15497136 DXLJOVRDCYYCPJ-OAQYLSRUSA-N 469.607 5.214 0 40 JKAB O=C(c1ccc(Br)cc1)c1ccc(N(c2ccccc2)c2cccc3ccccc23)s1 16487955 ZPWRCUKEEAISJL-UHFFFAOYSA-N 484.418 8.365 0 40 JKAB Cc1ccc(S[C@H]2CSc3nc(=O)c4c(C)c(C)sc4n3[C@@H]2c2ccccc2)cc1 16807328 UYCLCWNHDPIKGH-PZJWPPBQSA-N 450.654 6.239 0 40 JKAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(Cl)cc5)no4)ccn3n2)cc1 16842323 ZXZXRDKZSFWHKR-UHFFFAOYSA-N 475.936 5.094 0 40 JKAB COc1ccccc1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)=O)C2 16890393 AZGVBEICLHHXNK-UHFFFAOYSA-N 463.584 5.190 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 17201266 PREIFDZNMUKTDK-UHFFFAOYSA-N 491.638 5.780 0 40 JKAB CCc1ccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 18024753 VQZSFLRIFPUOGK-GIWBLDEGSA-N 467.352 5.607 0 40 JKAB O=C(NC[C@H]1CCC[C@@H](CNC(=O)NC23CC4CC(CC(C4)C2)C3)C1)NC12CC3CC(CC(C3)C1)C2 18188767 XVLOGMUOGIHPEJ-AMKYVZJASA-N 496.740 5.329 0 40 JKAB CCOc1ccc2[nH]c(C)c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)c2c1 19793715 DLIKXWCCLYWNRF-UHFFFAOYSA-N 467.613 5.142 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(F)cc3)cc2)cc1Cl 19933425 ZAJFKHPKOIFQCB-UHFFFAOYSA-N 478.998 5.460 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 20151097 NFCQIDMDQJYUDP-YRNVUSSQSA-N 487.861 7.023 0 40 JKAB COc1ccc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccccc2)CCCN5CCC4)cc1 20237261 HDUKEWQNPLKVOQ-YCNYHXFESA-N 465.553 5.625 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)n2)cc1 20394112 BBNICGUZPNQUEJ-UHFFFAOYSA-N 465.534 6.315 0 40 JKAB Cc1c(C(=O)N2CCc3ccccc32)oc2ccc3c(c12)C(=O)C[C@](C)(c1ccc(Cl)cc1)O3 20417906 HUWLQJUHXIKAIW-MUUNZHRXSA-N 471.940 6.478 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20452773 SXNIMAVBKDZTMF-HSZRJFAPSA-N 487.021 5.120 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 20489668 UVJTUNBUGNTRTE-UHFFFAOYSA-N 454.617 5.249 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)cc1 22232615 WKSOGERSUDAYCU-UHFFFAOYSA-N 497.375 5.116 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 22278095 MHWGKMTVCQGYGA-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22347619 QHWLVQYZOZPSND-RUZDIDTESA-N 480.630 5.083 0 40 JKAB C[C@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(F)cc1 22535709 WHAYMPZPGQTHRX-INIZCTEOSA-N 495.403 5.201 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)c(Cl)c1 22579933 ASDCOKWTNKKRBB-UHFFFAOYSA-N 468.003 6.066 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(Cc2ccccc2F)c1-c1ccc(OC)c(OC)c1 22712671 KWSXKSODRHAQOF-UHFFFAOYSA-N 476.548 6.001 0 40 JKAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)c2cc(C)c(C)cc2C)cc1 23908394 UFJGCRFWNHABOF-UHFFFAOYSA-N 459.542 5.231 0 40 JKAB CC(C)(C)C1CCC(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 26781427 ZCLCFQGKMMOAAQ-QBYNGQAISA-N 464.694 5.376 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)c1 27582566 YCKKCRNBRPTMLY-UHFFFAOYSA-N 465.509 6.518 0 40 JKAB Cc1ccc(Nc2nc(C)c(NC(=O)Cc3ccc(Cl)cc3)c(Nc3ccc(C)cc3)n2)cc1 28049281 ABXDNSTWRAYISM-UHFFFAOYSA-N 471.992 6.724 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](C1)c1sc(=O)n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c1SC2(C)C 28294960 NDINEWGPLYDQTP-MRVWCRGKSA-N 471.475 6.259 0 40 JKAB Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)N[C@@H](C)c1ccc(NC(=O)C2CC2)cc1 32936147 LLMLDCWIEHNACS-HNNXBMFYSA-N 482.005 5.802 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4c5ccccc5C[C@H]4C)sc3c2)cc1 33000365 DTUHVSNMSUMQSG-MRXNPFEDSA-N 489.622 5.627 0 40 JKAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCc1cc(=O)c2cccc(F)c2[nH]1 33067713 QERUJRKUAHIAEK-UHFFFAOYSA-N 458.946 5.112 0 40 JKAB Cc1cccc(NC(=O)Nc2ccc3nc(SCc4cc(=O)n5oc(C)cc5n4)sc3c2)c1 33267266 NAYWKFCUDFBQMB-UHFFFAOYSA-N 477.571 5.450 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2C)c(C)c1 33595763 OXTZPGBEAVJLCX-UHFFFAOYSA-N 486.593 6.457 0 40 JKAB CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1ccc(OC)c(OC)c1 33668104 PWBHLTXQQFXZOH-YAQXLGFKSA-N 465.590 5.011 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc1)=NCC2 33876464 UHVZZFBNQNAVJR-UHFFFAOYSA-N 484.383 6.243 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)cc12 35153816 MMARMJHRPSANCC-LDQXTDLNSA-N 454.592 5.556 0 40 JKAB O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1 35528040 JAHQWHCITPCUBS-UHFFFAOYSA-N 491.954 5.124 0 40 JKAB COC(=O)[C@@]1(O)C[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1(C)C 36371212 NCUBJGUKZKTGRU-VJPLOGNFSA-N 458.727 7.178 0 40 JKAB CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 37243578 HBFIYIAJGVUIPX-TZMTUQHISA-N 495.616 5.019 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 38754704 HIKKKXRPRCRGJU-RUZDIDTESA-N 466.603 5.517 0 40 JKAB COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4ccc(SC)cc4)c(=O)n31)c1ccccc1CC2 40033116 NZVWRAWTOSBZDD-DBXPASCUSA-N 496.657 5.049 0 40 JKAB CCC(CC)N(CCOC)C(=O)Nc1ccc(C)c(NC(=O)N(CCOC)C(CC)CC)c1 40153495 UMJBCAMXRRADBO-UHFFFAOYSA-N 464.651 5.333 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccsc3c2=O)ccc1F 57489512 DXXGMXYLXURYST-UHFFFAOYSA-N 465.575 5.114 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641830 OWVSPIJPVJDNAF-RUZDIDTESA-N 472.637 5.348 0 40 JKAB CC[C@@H](C)Sc1ccc(NC(=O)CCn2cnc3c(C)cccc3c2=O)c(C(F)(F)F)c1 58171791 HTUNDRQUAJJKNE-OAHLLOKOSA-N 463.525 5.643 0 40 JKAB CCCC(=O)Nc1cccc(CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1 59285363 KONHTPFMJBWFPB-UHFFFAOYSA-N 464.875 5.213 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1CSc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2s1 59417619 WQLGHGMCWRLQTR-SDNWHVSQSA-N 486.706 8.155 0 40 JKAB CCc1ccc(-n2c(=O)c3ccccc3n(Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)c2=O)cc1 64775266 VANCBJINVYWTFO-UHFFFAOYSA-N 480.568 5.111 0 40 JKAB Cc1cccc(-c2noc(-c3sc4ncn(Cc5ccc(C(C)(C)C)cc5)c(=O)c4c3C)n2)c1 67260278 UTECEAVUBVOILN-UHFFFAOYSA-N 470.598 6.138 0 40 JKAB CCc1ccc([C@@H](NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)c2cccs2)cc1 69929665 IPUGPKAHIIEBMV-RUZDIDTESA-N 481.577 5.021 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(c4ccc(F)cc4)[C@@]2(C)Oc2ccc(Cl)cc23)c(C)c1 100031236 QYEBSGYSIGTBIF-FXSPECFOSA-N 496.007 5.895 0 40 JKAB COc1cc([C@@H]2Nc3cc(C)c(C)cc3N=C3CC(C)(C)CC(O)=C32)cc(Br)c1O 102876548 NAITZCJSJMMPRK-QFIPXVFZSA-N 471.395 6.652 0 40 JKAB O=C1/C(=C/Nc2ccc(Cl)c(Cl)c2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 102995135 INLLFMBPZUVWKU-WOJGMQOQSA-N 467.308 5.358 0 40 JKAB C[C@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(Cc4ccccc4)n3-c3ccc(F)cc3)cc21 103430014 PKGOMZCGLKMEDV-MRXNPFEDSA-N 472.545 5.028 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1cccc3ccccc13)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103887970 KIKOTLHHUZMWIV-VVDPLQPHSA-N 496.004 5.791 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N1Cc1ccccc1Cl 106684148 VAMGNLDVWAENJE-CFRMEGHHSA-N 476.960 6.719 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1OC(C)C 106738269 UTNDMZKNYIPMFB-SCDVKCJHSA-N 461.923 5.101 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 108897404 BSUDOZZKUSJKRF-RPWFAHAXSA-N 481.445 5.278 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(CC)cc1)S(=O)(=O)c1ccc(SC)cc1 113936926 GVQGINKDGZFQQF-UHFFFAOYSA-N 484.643 5.204 0 40 JKAB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccccc2F)C1=O 214341655 BAXVRUQDIACVOD-BRJLIKDPSA-N 477.601 6.539 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1Cl 214625990 RAKZSVMAQYGKGN-ZVHZXABRSA-N 479.985 6.473 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 222634073 USKDTQURSYLWLD-MHZLTWQESA-N 477.048 5.685 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 222750453 WKUCBZUHTFMBAP-QFIPXVFZSA-N 493.475 6.002 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c2ccccc2Cl)cc1 222915093 VNZVABYMXAVKJJ-FQEVSTJZSA-N 497.060 5.600 0 40 JKAB C[C@@H](NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222989512 FOTGWBVBYTVCHU-QGZVFWFLSA-N 482.568 5.008 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc2c(c1)CCCC2 223055070 WGOXCVQATLASAI-RUZDIDTESA-N 462.615 5.556 0 40 JKAB CC[C@H](NC(=O)[C@@H](CC)N(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223117574 QCZWSBHFFRFILQ-XZOQPEGZSA-N 477.070 5.339 0 40 JKAB C[C@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCC2 223173257 HPYUESYPGJMKET-SFHVURJKSA-N 483.033 5.286 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 223266872 ZBUYJDSECYRUPX-SANMLTNESA-N 478.633 5.144 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1C[C@@H]1CCCO1 223324062 GFSSWMPECPMHKF-ARBPTSGCSA-N 474.413 5.800 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 223333012 YDYDCCRVLDEXKN-GOSISDBHSA-N 481.489 6.118 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1C 223425549 YJNCWWSRYNCYBG-LJQANCHMSA-N 471.022 5.581 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1 223441719 KLFPNCRBWWAHRL-HHHXNRCGSA-N 490.619 5.278 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223498837 BPNRQOSEOJGYHS-NRFANRHFSA-N 452.639 5.259 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)o1 223514397 BFFSJEOEWJHGPI-RPWUZVMVSA-N 460.990 5.871 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1Br 223757986 KDJLCOKXYIPNPF-MRXNPFEDSA-N 495.845 5.158 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC1CCCC1 223759667 FEHVGSJVPTZHIT-SFHVURJKSA-N 493.500 6.011 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 224075764 FLHSMVLVKYBDAQ-INIZCTEOSA-N 463.405 5.021 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224146789 DJUWOEWBZWAVGA-GOSISDBHSA-N 465.034 5.210 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224429220 FJLSTYOTVNQLQV-DNQXCXABSA-N 461.587 6.450 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1ccc2ccccc2c1 224641570 WEUHCXPCJIRLFW-UHFFFAOYSA-N 466.364 7.377 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 224842512 HHOULRJMFPSNPA-OAQYLSRUSA-N 493.431 5.234 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 224865854 ABLNBJDPWWHWNS-DEOSSOPVSA-N 499.438 5.537 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 224865945 XYXPSXLBCFRIRS-NRFANRHFSA-N 469.840 5.769 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224928880 KDQFOZTWCNVURM-SFHVURJKSA-N 477.432 5.547 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](CC)C(=O)NC2CCCCC2)cc1 225181087 YGYYTPNNIOFHLY-VWLOTQADSA-N 471.041 5.538 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 225284513 YJKFYEQZRIRVHI-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB Cc1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc(C)c1OCC(C)C 225583328 GIJPHEJYJUGHSK-UHFFFAOYSA-N 450.406 6.332 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 225614394 NGTKWVYCNLICTM-IERDGZPVSA-N 451.394 5.094 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 225752412 VQADTMGHXBBJGW-HXOBKFHXSA-N 495.060 5.443 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225754987 HHZCKSWGOPCNPY-MHZLTWQESA-N 477.048 5.603 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225968869 FJELBBCAWKGTDF-SFTDATJTSA-N 498.716 5.398 0 40 JKAB Cc1cc(Nc2cnn([C@@]34C[C@H]5C[C@H](C[C@@](C(=O)O)(C5)C3)C4)c(=O)c2Cl)ccc1Br 245231479 DLZPVNAQZDBNCE-DQEHQXCCSA-N 492.801 5.091 0 40 JKAB CCCOc1ccccc1-c1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)[nH]n1 257235134 GWPKXJQEEALXBS-DEOSSOPVSA-N 474.536 5.561 0 40 JKAB C[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)c(CN3CCc4ccccc4C3)cc1OC2(C)C 257289535 PZARHYSUTMPWBT-PKSNBKSCSA-N 483.652 6.851 0 40 JKAB CCCCC(=O)N1CCC(COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)CC1 257308079 TVIDWTBWXOGUMN-UHFFFAOYSA-N 485.068 5.875 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)Cc2ccccc2)cc1C 408554007 YAHFTWGODBPUIU-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB O=C1CS[C@@H](c2cn(Cc3cccc(Cl)c3)c3ccccc23)N1c1ccc(Cl)cc1 408554490 FESVQYBPHRQIFN-DEOSSOPVSA-N 453.394 6.775 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408557175 LTVGORSPIYQZOG-QGZVFWFLSA-N 496.938 5.551 0 40 JKAB CCOc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1NC(=O)c1cccc(Cl)c1 408557540 NMEBDRGVLXYIAY-UHFFFAOYSA-N 479.385 5.123 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(Cl)cc2)n(CC)c1-c1ccc(Br)cc1 408562747 RYRLSOMRYJSQHH-FLFQWRMESA-N 463.828 6.346 0 40 JKAB CCc1s/c(=N\C(=O)c2ccc(OC)c(Br)c2)n(CC)c1-c1ccc(C)cc1 408563191 UUJSPGJECNUIGT-GYHWCHFESA-N 459.409 5.620 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 408613445 UIOXBNGNYROALW-UHFFFAOYSA-N 469.181 7.395 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCc2ccccc2Cl)c(Cl)c1 408614188 ZOCALVAGGNMRLP-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CC(C)Oc1ccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 408629744 HFCLQUOHVBUHIU-IBGZPJMESA-N 468.575 5.059 0 40 JKAB Cc1ccc(C)c(N2C[C@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)c1 408643959 QJOGAJNUXIVWSN-HSZRJFAPSA-N 450.538 6.241 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)CC1=O 408644260 QUNFLNFLKMRYKY-HNNXBMFYSA-N 471.340 5.786 0 40 JKAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1C 408655300 RNLRVNWBDYWVGT-OALUTQOASA-N 487.383 5.026 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc1 408669045 VWKPRVLXPOSJOP-UHFFFAOYSA-N 474.557 5.640 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1 408673367 RMUOYKHNFZLDNF-UHFFFAOYSA-N 469.722 5.464 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1 408693790 DQPRXEKTSUDEID-UHFFFAOYSA-N 453.727 5.603 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(Cl)cc2)cc1 408698299 OWXMPAXZPHHDNX-UHFFFAOYSA-N 468.944 6.392 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)c1 408702853 IKCGPONYEFRPLH-UHFFFAOYSA-N 496.698 6.089 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1cccc(F)c1 408801818 BZFRTRGUZSHNAX-UHFFFAOYSA-N 497.999 6.528 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 409063015 FMYRREXESOADSA-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB COc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccc(C)cc3)c3ccc(C)cc3)[C@H]2C1=O 409078417 CQAFYQLLVDCDGM-BYSIJJKSSA-N 461.561 5.736 0 40 JKAB CCC(=O)Oc1c(Br)cc(Br)cc1/C=C1\N=C(c2cccc(C)c2)OC1=O 409189220 MZCZOXODNWZXAW-SXGWCWSVSA-N 493.151 5.180 0 40 JKAB COc1ccc(-c2s/c(=N\C(=O)c3cccc(OC)c3)n(C)c2-c2ccc(OC)cc2)cc1 409196579 PWQPWPZFDLVFFR-RQZHXJHFSA-N 460.555 5.188 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 409210648 LUGFCTXSYOPMLJ-LBFZPMSMSA-N 454.331 5.631 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccccc1F 409244622 GJZSRDVFVSICOA-YDZHTSKRSA-N 494.950 5.858 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1 409337858 XVMHOJYFWYCGPD-LDTXMFMOSA-N 494.641 6.490 0 40 JKAB COc1ccc(-c2cc3ccc(O)c(Cc4coc5ccc(F)cc5c4=O)c3oc2=O)cc1OC 585152441 FBZXULNHOXDUEC-UHFFFAOYSA-N 474.440 5.019 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCCC3)Nc1ccccc1 641147 OWFOTKCTWUEGMA-UHFFFAOYSA-N 465.575 5.196 0 40 JKAB COc1ccccc1-c1nc2cc(NC(=O)c3ccccc3I)ccc2o1 675463 OWGYVJNWIRSIDQ-UHFFFAOYSA-N 470.266 5.360 0 40 JKAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(-c2ccccc2Cl)o1 684367 IXLOIMKGMRVONW-HSZRJFAPSA-N 478.961 6.008 0 40 JKAB COc1ccc(-c2csc(N(C[C@@H]3CCCO3)C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1 929126 JSNVUJISTXZMLZ-QFIPXVFZSA-N 450.604 5.942 0 40 JKAB CCOc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2F)cc1 1332197 BQJUOAFXRHJWKW-VWLOTQADSA-N 488.494 5.180 0 40 JKAB CCc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccccc2OC)C(=O)c2cnccn2)cc1 1333060 VQPOYVLQOBMEET-HHHXNRCGSA-N 498.558 5.209 0 40 JKAB CCOc1cc(NC(=O)N2c3ccccc3Sc3ccccc32)c(OCC)cc1NC(=O)CC 1341208 RXTFJCSUEFNXJS-UHFFFAOYSA-N 477.586 6.667 0 40 JKAB COc1cccc(-c2cc3nc(-c4ccccc4)cc(NCCc4ccc(OC)c(OC)c4)n3n2)c1 1341407 ZVUPXERQVJGHTE-UHFFFAOYSA-N 480.568 5.744 0 40 JKAB COc1cccc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4Br)c(C)oc3c2)c1 1448045 HFECSCLIYIIPIX-UHFFFAOYSA-N 481.298 5.884 0 40 JKAB biogenic CCOC(=O)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc2c1 1748336 LKVPBALHBGWFLM-UHFFFAOYSA-N 470.399 6.806 0 40 JKAB O=c1c(Oc2ccccc2Br)coc2cc(OCc3ccc(Cl)cc3)ccc12 1780029 JADDWMNDQJMUFQ-UHFFFAOYSA-N 457.707 6.580 0 40 JKAB COc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(Oc3ccc(Cl)cc3)cc1)C(C)(C)N2 1819912 GBYFCBPXJQOKSZ-PNHLSOANSA-N 481.042 7.824 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccccc4C)ccc3c2=O)cc1 1915203 ZUEGFUUJJOVBJQ-UHFFFAOYSA-N 456.416 6.500 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1 2063408 RUZVQMSSJZPPSR-UHFFFAOYSA-N 451.320 6.135 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)cc1 2081572 RTPDLHLIRIFVAO-UHFFFAOYSA-N 468.553 6.510 0 40 JKAB CCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OCC)CCC4)c3ccccc3n2)cc1 2105857 GZURCLZDJBSMCN-UHFFFAOYSA-N 484.621 6.834 0 40 JKAB CCCC[C@@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 2112849 LWNFZRHEJRSYIM-JOCHJYFZSA-N 475.541 5.515 0 40 JKAB biogenic COc1ccc(C(=O)Nc2c(-c3cccc(OC)c3)c(=O)c(C)nn2-c2ccc(C)c(C)c2)cc1 2221149 YHDLMJZWSONPBU-UHFFFAOYSA-N 469.541 5.094 0 40 JKAB Cn1c(SCc2ccc(Br)cc2)nc2sc3c(c2c1=O)CCc1ccccc1-3 2221810 WNSXKDBEFWBZMG-UHFFFAOYSA-N 469.429 5.815 0 40 JKAB COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1COc1ccccc1F 2271656 IXQZIFYHKBHNDG-NDEPHWFRSA-N 468.528 6.493 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)n(CCc2ccccc2)c2nc3ccccc3nc12 2286431 XLNMCUIHHORTDQ-UHFFFAOYSA-N 498.970 5.910 0 40 JKAB CCCCOc1ccc(-n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1 2291764 RTWGMIDRHFUTBV-UHFFFAOYSA-N 483.616 5.955 0 40 JKAB CN(C)c1ccc([P@](=O)(OCc2ccccc2)[C@@H](O)c2ccc(Cl)cc2Cl)cc1 2380165 FXJXHRFXWLVXFH-MNNSJKJDSA-N 450.302 5.871 0 40 JKAB COC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2cccc(Cl)c2)S1 2441763 WULNTKHPNGVAQT-NRFANRHFSA-N 459.980 5.065 0 40 JKAB CC(C)(C)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1 2447036 MKHBGNQUHBMNRE-UHFFFAOYSA-N 481.021 6.268 0 40 JKAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cc(OC)ccc1OC 2448047 PYQHOMNQWKYPMS-YJNPBZNESA-N 482.561 6.301 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)NCc1ccc(Cl)cc1 2648910 LBCYRMLJXVZLNW-UHFFFAOYSA-N 452.942 5.135 0 40 JKAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C(C)C)cc1)cn2Cc1ccccc1F 2694413 XMHSHUMBQYUXBB-UHFFFAOYSA-N 465.546 5.154 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cc(C)cc(C)c4)n2)Cc2ccccc2O3)cc1 2699089 MWDYSXSLYSHIMT-UHFFFAOYSA-N 467.594 6.496 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 2704190 BGLXKFVVXMANQI-QHCPKHFHSA-N 461.901 5.214 0 40 JKAB O=C(Nc1ccc(Nc2ccc(Cl)nn2)cc1)c1ccc(COc2ccc(Cl)cc2Cl)o1 2763607 IZGGAXYCDQLTIL-UHFFFAOYSA-N 489.746 6.605 0 40 JKAB CC(C)(C)c1ccc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)o2)cc1 3231533 TUJHGXNOFBDRIE-UHFFFAOYSA-N 461.381 5.684 0 40 JKAB O=C(CCSc1ccccc1Cl)OCC(=O)N1c2ccccc2Sc2ccccc21 3233489 QTBOOHXLRUBTCP-UHFFFAOYSA-N 455.988 6.195 0 40 JKAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1cc(Cl)ccc1Cl 3292323 OTLHREKGRKGHFC-UHFFFAOYSA-N 496.379 5.071 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCCC3)sc(C)c1C 3315212 KLAHJUFJZZMEMK-UHFFFAOYSA-N 482.627 5.987 0 40 JKAB CSc1ccccc1NC(=O)COc1cc2ccccc2cc1C(=O)NCc1ccccc1 3343163 LQNYMZVJVSZBKW-UHFFFAOYSA-N 456.567 5.509 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)cc1Cl 3347142 NFJWOIRMFBFOMI-UHFFFAOYSA-N 470.932 5.905 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)N(c1cccc(Cl)c1)c1nc2ccccc2s1 3360381 FOMGNZDIJMCTSY-UHFFFAOYSA-N 469.009 7.837 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@@H](C)C(=O)N(C)C2CCCCC2)nnc1-c1ccncc1 3432389 ZSLKYFSJJGVFIJ-KRWDZBQOSA-N 470.042 5.563 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccc(F)cc1 3662960 CCAQXWSCPFCSBG-JCMHNJIXSA-N 468.594 5.536 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cccc(OCc2ccccc2)c1 4109850 AUCKOLCVNCSDOD-UHFFFAOYSA-N 454.492 6.527 0 40 JKAB COc1cc(NC(=O)NCc2ccco2)ccc1-c1ccc(NC(=O)NCc2ccco2)cc1OC 4806211 GIFPLDMVYOENAC-UHFFFAOYSA-N 490.516 5.200 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccccc2)[C@@H]3c2ccc(OCC)cc2)cc1 8431549 IXYYWXNXQWZNTH-VKPRAIORSA-N 480.608 6.921 0 40 JKAB O=C1/C(=C/c2ccccc2)S[C@@]2(SC(c3ccccc3)=NN2c2ccccc2)N1c1ccccc1 8438014 MTOHWFANFMWPLQ-LBAFKOQDSA-N 491.641 7.034 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)n2)c1 8766966 AKKKHGCQQOCLKE-SFHVURJKSA-N 469.632 5.242 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1F)c1ccccc1Cl 8810372 AZFMILCKAGIBQR-UHFFFAOYSA-N 454.910 5.685 0 40 JKAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)c1 8810553 BLKKEIUPBJKZDO-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB COc1c(C(=O)Nc2ccccc2N2CCC(C)CC2)cc2ccccc2c1Br 8832357 SXADFLFLDMNQSV-UHFFFAOYSA-N 453.380 6.100 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2)CC1 8832506 TZAGZXHEIJSDPK-UHFFFAOYSA-N 472.372 5.564 0 40 JKAB CCC(C)(C)[C@@H]1CC[C@@H]2Oc3c(cc(NS(=O)(=O)c4ccc(C(C)C)cc4)c4ccccc34)[C@@H]2C1 8834310 XSBUJIPBMPLAHN-ZNFSXRAMSA-N 491.697 7.845 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)cc3n2)cc1 8900300 PTAAJJPKYZAYTR-UHFFFAOYSA-N 483.399 6.639 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OCc4ccccc4Cl)cc2)N3)C1 8923123 SHDMBBYBIHAJNF-HSZRJFAPSA-N 468.022 6.176 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3C[C@H](C)C[C@@H](C)C3)cc21 9119152 MGZUSLSQRLAXFT-QZTJIDSGSA-N 484.637 5.483 0 40 JKAB Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)ccc2o1 9189833 AHZBKMZWYQVPGD-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2F)C1=O 9235407 VRTAQRCIAPTXAG-OEAKJJBVSA-N 469.965 7.048 0 40 JKAB Cc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccco5)nc4c32)cc1 9266042 ABSFLGCFYNNMLR-JOCHJYFZSA-N 460.497 5.473 0 40 JKAB COc1cc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C)n2)ccc1OCC(C)C 9280982 GNSMXPGENBRADA-MHZLTWQESA-N 498.579 5.906 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1sc2nc3c(cc2c1N)CN(Cc1ccccc1)CC3 9347810 KPZXKKHTLHKTJP-UHFFFAOYSA-N 479.005 5.351 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)c1 9383138 REEDIHPWDBDPTD-QHCPKHFHSA-N 460.917 5.294 0 40 JKAB COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@]32c2ccccc2)cc1 9411300 DYWADYLSDWXVEG-YCVRVPNXSA-N 476.532 5.068 0 40 JKAB C[C@@H](Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)Nc1ccccc1-c1ccccc1 9637698 UKNFKWBPVHHMHP-MRXNPFEDSA-N 464.591 6.076 0 40 JKAB C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)o1)C(=O)Nc1ccccc1-c1ccccc1 9780171 NQOFWQIEEQNTAJ-OPAMFIHVSA-N 459.527 5.368 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)N[C@H](C)CCc1ccccc1 9966286 IZXZQQGMMYJYBX-MOPGFXCFSA-N 492.048 5.601 0 40 JKAB CC(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 10339069 KSHOSLOMLRFFQQ-UHFFFAOYSA-N 456.995 5.836 0 40 JKAB CC(C)c1ccc(CSc2nnc(S[C@H](C(=O)NC3CC3)c3ccc(F)cc3)s2)cc1 11985743 AZVKLEGLNWMHLI-FQEVSTJZSA-N 473.664 6.205 0 40 JKAB CCc1ccccc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 12112474 LWNDKZLRVTVPSM-UHFFFAOYSA-N 477.611 5.203 0 40 JKAB CC(C)(C)C1CCC(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)CC1 12312073 CZKVVCNRNYMSJW-RWWKDMOOSA-N 462.417 7.069 0 40 JKAB COc1ccc([C@@H]2c3ccc4c(OC)cccc4c3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1 12420660 QBXLDSMQUACBTD-XMMPIXPASA-N 487.519 5.643 0 40 JKAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1Cc1nnc(C(=O)Nc2ccc(F)cc2)s1)OCCO3 12774692 HSDQJQLOJBURRK-MRXNPFEDSA-N 494.592 5.089 0 40 JKAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1sc2nc(C3CC3)nc(C)c2c1C 12784044 RDBPMSLNVDPEJB-UHFFFAOYSA-N 482.009 5.128 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nnc([C@H](C)Oc4ccc(F)cc4)o3)n2)cc1 12849727 TZRLMIMMAPORHC-ZDUSSCGKSA-N 486.550 5.212 0 40 JKAB CSc1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)c1 12878752 GVWIFAIKZAWFAP-XMMPIXPASA-N 459.571 5.366 0 40 JKAB CCOc1ccc(-c2nc(CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)cs2)cc1 12885266 KOPIOQRFTXWXGN-UHFFFAOYSA-N 470.929 6.216 0 40 JKAB Clc1ccccc1-c1nnc(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)o1 12953368 VKSVPZMOAYLILR-CYBMUJFWSA-N 459.984 5.181 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 13017656 VWTDLGOQOMTGDC-FMIVXFBMSA-N 485.550 5.586 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)c1sc(C)nc1C)c1ccc(C)cc1 13084480 PCWAJVVIRWHTMN-OAQYLSRUSA-N 450.608 5.156 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)c(C)c1 13147588 HKRBBTJLLWTJBB-UHFFFAOYSA-N 479.985 6.791 0 40 JKAB CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C[C@]12O 13407575 PXFRNYUNPMSUHK-JTVVZPJDSA-N 460.699 6.333 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 13498026 LGVQIFZSMJGDSK-SANMLTNESA-N 462.615 5.128 0 40 JKAB Cc1nc2c(-c3ccccc3)c(C)nn2c(Nc2cc(Cl)cc(Cl)c2)c1Cc1ccccc1 13556936 TZAHOUMNKCMKQM-UHFFFAOYSA-N 473.407 7.654 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(S[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)c1 13576851 PGKZGTSEXJIZRZ-FQEVSTJZSA-N 451.935 5.408 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13679763 NUHBPFANUVKBMG-UHFFFAOYSA-N 483.461 5.606 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2C2CCCCC2)c1 13943842 XVOPKESLXFKSGM-LJAQVGFWSA-N 466.581 6.730 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CN[C@H](c2ccc(F)cc2)c2cccs2)cs1 14241901 YFLRZWPFUXKTCJ-HSZRJFAPSA-N 451.592 6.216 0 40 JKAB O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc(Cl)cc1Cl 14272142 ZTCJOHPSJVCZHX-UHFFFAOYSA-N 452.124 7.361 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1nc2c(C)ccc(C)c2s1 14278123 LHVPJBPTQCVIRP-VOTSOKGWSA-N 496.224 6.099 0 40 JKAB COCCc1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1 15165134 HJUCTORGBFCTEF-UHFFFAOYSA-N 467.616 5.233 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C 16042834 UCZZRUYYZSQQAA-VOIUYBSRSA-N 495.572 5.622 0 40 JKAB biogenic COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 16226466 ITIKUFRQJMMECU-RUDMXATFSA-N 469.301 5.729 0 40 JKAB CCOc1cc(/C=C2\SC(Nc3ccccc3)=NC2=O)ccc1OCC(=O)Nc1ccccc1 16440755 UNKVSSQASKBYES-KQWNVCNZSA-N 473.554 5.185 0 40 JKAB C[C@H](NCc1cc(Br)ccc1OCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 16576154 KDUQDIOOAOEBLZ-BALBBAFXSA-N 488.897 7.376 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4ccc(Cl)cc4Cl)c3)nc2c1 16610736 PLMAQWLGDMJZLE-OAHLLOKOSA-N 469.368 7.333 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccccc3Br)nnc2-c2cccc(Cl)c2)cc1 16789217 HMKWAMOUAVHUED-UHFFFAOYSA-N 498.833 6.634 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846774 IAGPMWUYGADGPG-UHFFFAOYSA-N 470.019 5.838 0 40 JKAB O=C(CSCC(=O)N1CCCc2ccccc21)Nc1nc(-c2ccc(Cl)s2)cs1 17200518 YCIZYLCVWJHAKQ-UHFFFAOYSA-N 464.037 5.176 0 40 JKAB CCc1cc([C@@H](c2ccc(OC)c(OC)c2)N2CCOCC2)c(NC(=O)c2ccccc2)s1 19880744 VPQVTJYLBKHPAV-XMMPIXPASA-N 466.603 5.002 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CN(c4ccc(C)c(C)c4)S(C)(=O)=O)cc3)sc2c1 20236819 OQERGUIZUHGGTO-UHFFFAOYSA-N 479.627 5.293 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5ccccc5c4)cc3)nc2c1 20353328 ISFNBZPWFGOURG-GOSISDBHSA-N 479.605 7.288 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccccc2)cc1 20453787 FKKRUZJRQUNVLM-AREMUKBSSA-N 480.630 5.184 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 20454816 NKCCLIDCPGKPTD-OAQYLSRUSA-N 479.385 5.590 0 40 JKAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)cc2)C1 20483202 XZSVLJLCXPCEJM-LJQANCHMSA-N 498.048 5.625 0 40 JKAB O=C1Nc2ccccc2CC[C@@H]1Sc1nnc(-c2ccc(Br)cc2)n1C1CC1 20731801 WXBIWAXPMFHPMH-SFHVURJKSA-N 455.381 5.088 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20898387 AMNLVIFUPAXYQF-UHFFFAOYSA-N 480.655 5.159 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 22428199 GTGLHIOLRJNQJA-UHFFFAOYSA-N 454.617 5.249 0 40 JKAB O=C(C[C@H]1CCCCN1S(=O)(=O)c1cccs1)NCCC(c1ccccc1)c1ccccc1 22732392 GGQOPFFAAIGPJV-HSZRJFAPSA-N 482.671 5.020 0 40 JKAB CCN1CCN([C@H](c2ccccc2Cl)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 23292207 XREUTNJPJDDAMN-XMMPIXPASA-N 468.066 5.998 0 40 JKAB Cc1ccc(OCc2ccc(C(=O)Nc3cc(-c4cnc5ccccc5n4)ccc3C)cc2)cc1 24522675 WQRIXCDMDKAXCY-UHFFFAOYSA-N 459.549 6.745 0 40 JKAB Clc1ccc(/C=C/c2nc3ccccc3nc2OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 24522881 PVXYJFFOXOXSFV-JXMROGBWSA-N 476.190 7.993 0 40 JKAB O=C(Nc1ccccc1)c1c(-c2ccc3c(c2)CCCC3)c2c3n(c(-c4ccccc4)cn13)CCCC2 27300076 QSQZIDDXDHDERN-UHFFFAOYSA-N 485.631 7.542 0 40 JKAB CN(C[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21)C1CCCCC1 27527964 UGYDDGRDALACKB-GDLZYMKVSA-N 488.675 7.754 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccc(Cl)cc3)c(C(=O)Nc3ccccc3)n2)cc1 28292387 AAGPXJDQYSMOLP-UHFFFAOYSA-N 478.042 7.134 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2)c(C)c1 30755478 UXRFBTYZLJZXSI-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB O=C(Cc1csc(-c2cccc(F)c2)n1)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 32675409 GDKOOBKNBFAVSD-QHCPKHFHSA-N 455.558 5.921 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)cc1C 33000597 FZRDVKDUDSTTOA-UHFFFAOYSA-N 495.601 5.801 0 40 JKAB CCCCOC(=O)c1c(NC(=O)/C=C\c2ccccc2)n(CCCC)c2nc3ccccc3nc12 34870653 ITEXWSDXAMYZFT-MSUUIHNZSA-N 470.573 5.993 0 40 JKAB Cc1cccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 35363020 GWELXIOLLGZTNX-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 35645346 FNSRGQYTNYSARX-FYJGNVAPSA-N 455.366 6.464 0 40 JKAB COc1c2c(cc3c1[C@@H](CC(=O)c1ccc4noc(-c5ccccc5)c4c1)N(C)CC3)OCO2 36636076 XNRBWDKGFKKHMX-OAQYLSRUSA-N 456.498 5.034 0 40 JKAB Clc1ccc([C@H](c2ccccc2)N2CCN(c3ncnc4c3cnn4Cc3ccccc3)CC2)cc1 36729317 LRQVVOIYJXKCHO-MHZLTWQESA-N 495.030 5.440 0 40 JKAB COc1ccc(C(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc1Br 57317035 WNDVADCJPFWQON-UHFFFAOYSA-N 465.141 5.410 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3F)nc3ccsc3c2=O)c1 57487430 KBGWMDVBJDQKOT-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB COCCn1cc(-c2csc(NC(=O)c3[nH]nc(-c4cccs4)c3C)n2)c2ccccc21 57775327 VPABAESKBUDGFJ-UHFFFAOYSA-N 463.588 5.424 0 40 JKAB Cc1oc(C)c(C(=O)Nc2nc(-c3ccc(OC(F)F)cc3)c(C)s2)c1Br 58016414 RDAYCJQUROZASR-UHFFFAOYSA-N 457.296 5.945 0 40 JKAB O=c1/c(=C\c2cccc(Cl)c2Cl)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 58834019 GDTWASSWEDSBPB-WNRWPCNTSA-N 489.427 5.626 0 40 JKAB CC(C)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 59444093 AUGNSGAPNVSYGC-UHFFFAOYSA-N 471.022 5.336 0 40 JKAB O=C(N[C@@H](c1ccccc1)c1ccc(Cl)cc1)[C@H](c1ccccc1)c1cc(Cl)ccc1O 59483623 DQKBBFCGYVIECC-FTJBHMTQSA-N 462.376 6.737 0 40 JKAB CC(C)(C)c1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)N2CCOCC2)cc1 89694786 RXPTZHQRAYLVBO-QOCHGBHMSA-N 498.623 5.425 0 40 JKAB O=C(CN1CCCCC1)Nc1cccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)c1 95116775 STKGYKSTRLGWHP-UHFFFAOYSA-N 455.989 6.647 0 40 JKAB COC(=O)C[C@H](c1ccccc1OC(C)C)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115841 UVZCHSQSRRTUPA-OAQYLSRUSA-N 474.509 5.353 0 40 JKAB biogenic Cc1cc(NS(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)ccc1Br 98071663 LAACVCCANYGRHR-UHFFFAOYSA-N 473.108 5.340 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1cccs1 102645589 ODKRJUMHAHQFBU-KCWXNJEJSA-N 470.638 7.879 0 40 JKAB CC[C@H](C)[C@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccc(Cl)cc3F)N2C1=O 106420287 UDEQFDJIGZXUEQ-XEKQOVJPSA-N 472.973 5.244 0 40 JKAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)Nc1cccc(Cl)c1Cl 113626320 VGCQAEHEPONRPG-HOTGVXAUSA-N 461.370 5.180 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(CC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118914704 DSPDEUDGQXLNHO-UEAWWZOMSA-N 458.815 9.275 0 40 JKAB CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]21 123269173 OSJOXBNMNHOGQO-ZPIGXAHGSA-N 460.743 7.256 0 40 JKAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SCc3ccccc3)cc2)n1 216492819 QTBGAOROCQOWRS-UHFFFAOYSA-N 490.610 5.130 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222585819 BZTFDKWODDKGBS-MHZLTWQESA-N 460.593 5.089 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 222712856 QLHUAZZEVNTEIU-SANMLTNESA-N 497.010 5.270 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc2ccccc2c1 222753710 QWTWWIICDYCLCZ-UHFFFAOYSA-N 499.419 5.658 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2ccc(C)cc2C)cc1 222756087 KSKSMTWVRKNDKQ-UHFFFAOYSA-N 472.610 5.277 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 222807775 VMDZTJBRAOAYRQ-LJQANCHMSA-N 457.058 5.902 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OC)c(C)c1 222946349 SEHJMFCVZNHGOG-GDLZYMKVSA-N 470.657 6.339 0 40 JKAB CCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223054647 SMGLVWRRNCYZRL-RUZDIDTESA-N 483.439 6.050 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 223214000 XCVAZRXDVSCNLA-HHHXNRCGSA-N 474.670 5.395 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1C(C)C 223308745 BCGGRWAVMHJLOU-QGZVFWFLSA-N 479.042 5.056 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1C(C)C 223313589 PVDSGXCYOPWTRG-HXUWFJFHSA-N 480.630 5.727 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1C[C@@H]1CCCO1 223321160 RHLUQFSFCNBXJX-DFCKQENNSA-N 454.599 5.177 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223352454 WCAFCRUZZRYYMY-XMMPIXPASA-N 457.058 6.118 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(OC)cc2)cc1 223432727 DZWRAQFUEZCHID-UIOOFZCWSA-N 470.598 5.062 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 223435867 GKRDMFKLESMWJH-RPBOFIJWSA-N 473.623 6.007 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 223471813 PRQRRCDGJBIBQP-SFHVURJKSA-N 463.043 5.164 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 223497458 KEWWCJHSEYQACJ-OAQYLSRUSA-N 481.489 5.949 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cc(C)cc(C)c1 223934205 QQKJOSHZWZHKBM-IBGZPJMESA-N 491.495 5.243 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223976364 KWYSJNKRTKCUDP-AWEZNQCLSA-N 486.237 5.242 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 224183762 FINKEALFUJHCGE-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224256744 DPPBXUYUHUZDAS-AREMUKBSSA-N 460.593 5.231 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224280411 YBWXWPBPOYKWKF-MHZLTWQESA-N 486.656 5.545 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 224348865 WRYODMHMZBIFNE-DQEYMECFSA-N 469.566 5.779 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 224380105 JURVPQQQYJNOLO-CLJLJLNGSA-N 474.029 7.296 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(Oc2ccccc2)cc1 224632476 CLJDVRJIVAAUIG-HNPKZYAISA-N 496.636 6.032 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1CSc1ccc(C)cc1 224662999 AEBMFEDAHWPHAB-UHFFFAOYSA-N 480.844 7.899 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1CSc1ccc(Cl)cc1 224676353 HAKSNDKUHIIKDB-UHFFFAOYSA-N 455.963 6.070 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 224705483 UGBBBPXJUFUKDD-JOCHJYFZSA-N 481.489 6.055 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(C)(=O)=O)cc2)c1 224772765 ICXVFKTVWWWUSY-UHFFFAOYSA-N 472.994 5.013 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)ccc1F 224892159 BIGKQVDCCHLBJG-BJKOFHAPSA-N 485.613 6.107 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cccc4ccccc34)o2)c(OC)c1 224931714 PACHMBFIXPHVPE-UHFFFAOYSA-N 450.494 6.431 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)ccc2Cl)c1 224954509 VALJYWOFZHLXJP-UHFFFAOYSA-N 484.021 5.692 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224978215 DLFZLLFNLRMSAJ-HHHXNRCGSA-N 460.593 5.150 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 225036966 UPLRFNQUSGSKGZ-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1C 225059668 SPIIMRKEOQSIOD-SANMLTNESA-N 464.650 5.555 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 225179549 DGKIRHMUGUUONQ-RUZDIDTESA-N 455.042 5.756 0 40 JKAB Cc1ccc2nc(C)cc(NCCNC(=S)Nc3nc(C)cc(Nc4ccc(F)cc4)n3)c2c1 225228452 CSADHHHLMOHKSV-UHFFFAOYSA-N 475.597 5.231 0 40 JKAB CCc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 225346359 JXMRDGBAVIWKLG-VQTJNVASSA-N 466.603 5.073 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 225637654 MWNAZMUQFNVIBB-FDDCHVKYSA-N 495.516 6.588 0 40 JKAB COc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NC(C)C)cc1 225677876 RVASZYWLUOXJGG-JOCHJYFZSA-N 458.602 5.159 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 225713519 DGTNPNORBJOFQC-JPYJTQIMSA-N 463.449 5.875 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225756386 WISIFHSJDSVFHD-AREMUKBSSA-N 493.047 5.440 0 40 JKAB S=C(NCc1ccc(Cl)cc1)Nc1nc(N2CCCCC2)cc(N2CCc3ccccc3C2)n1 225933819 JANWTOFQDKHEAB-UHFFFAOYSA-N 493.080 5.170 0 40 JKAB COc1ccc(C(=O)n2c(N)c(C(=O)Nc3cccc(Cl)c3Cl)c3ccccc32)cc1OC 226819829 BLOOKSFAPZENLH-UHFFFAOYSA-N 484.339 5.488 0 40 JKAB O=C1N[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C/c1ccc(Cl)cc1 255961398 FOVMWFZSKBFUCP-CUKKJTNGSA-N 459.958 5.399 0 40 JKAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CCCN2CCCCCC2)n1 257248622 JEMIRYCMQCKIAE-QFIPXVFZSA-N 489.586 5.454 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N[C@H]2c2ccc(Cl)cc2)n1 257259630 KZGGMARMNLNVFP-BVSLBCMMSA-N 457.405 5.770 0 40 JKAB CC(C)(C)NC(=O)[C@@H]1C[C@H](c2ccnc(C(C)(C)C)n2)[C@H](c2cccc(F)c2)N1C(=O)OC(C)(C)C 257340117 ZEQDPJSDLOUIDC-HJNYFJLDSA-N 498.643 5.662 0 40 JKAB CCOc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(C)cc1 408553615 OPJFROVRJNRMPJ-UHFFFAOYSA-N 473.352 6.319 0 40 JKAB CCOc1cc(C(=O)NCc2cccc3ccccc23)cc(Cl)c1OCc1ccc(C)cc1 408554666 SPQZKQLUTLCSRF-UHFFFAOYSA-N 459.973 6.709 0 40 JKAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408558595 RXASCMLBMJOLLC-HNNXBMFYSA-N 479.385 5.579 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)n2C)c(C)c1 408597437 ZNFUKTHBTZYQGE-UHFFFAOYSA-N 489.439 5.121 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 408628498 YEEZLRNQCKIOFH-UHFFFAOYSA-N 494.613 5.094 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408657038 MUDQJLSYDOYGDZ-CSKPTYFESA-N 454.740 5.438 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C)c(C)c3)cc2)cc1C 408677276 BDCPBFXSHRSCQE-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 408679871 MCHDIAPDCQTCFO-KRWDZBQOSA-N 492.519 5.529 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccccc2)cc1 408693732 CQDZOZMTFQALJN-UHFFFAOYSA-N 453.329 5.892 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(F)cc2)cc1C 408694030 HKIGISBOWLHBKE-UHFFFAOYSA-N 478.527 6.735 0 40 JKAB O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(Br)cc3)sc2c1 408751311 YZVAMDMPNAIGJU-CALCHBBNSA-N 487.444 6.031 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC(=O)O 408803585 QUTZUSGBBRJVBD-AXYGZTAOSA-N 481.594 5.213 0 40 JKAB O=C1OC(c2sc3cc(Cl)cc(Cl)c3c2Cl)=N/C1=C\c1ccc(Cl)c(Cl)c1 408969755 TYHIYGVWUFDZTF-QCDXTXTGSA-N 477.583 7.513 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 408970965 BNGLZBYWEZIJIL-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB Cc1ccccc1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409004004 NPBRHLNJWDKJKK-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4C)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409080329 NCKTXPSHYJMISM-CGWFDZAZSA-N 477.560 5.436 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1 409103505 BZQSOJPCJPOMRA-UHFFFAOYSA-N 465.804 5.502 0 40 JKAB Clc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(Br)cc1 409109234 AANWKLNLOKGRJF-UHFFFAOYSA-N 494.816 8.086 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)ccc1OCc1cccc2ccccc12 409113136 DPLNOHSQPIGJIC-VEILYXNESA-N 477.604 7.361 0 40 JKAB CCc1ccccc1NCc1cc(Br)c(OCc2ccc(C)cc2)c(Br)c1 409113349 HWOAFSOCHRALDI-UHFFFAOYSA-N 489.251 7.274 0 40 JKAB CCOc1cc(CNc2ccccc2)cc(Br)c1OCc1ccc(Br)cc1 409113898 OPXQPEAYTFHSBZ-UHFFFAOYSA-N 491.223 6.801 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N1c1cccc(Cl)c1 409119096 RAXYZEFCGPEQLG-RGVLZGJSSA-N 473.743 6.323 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21)NC1CCCC1 409126753 BZXGZQYYRIMGLV-QRVIBDJDSA-N 477.561 5.076 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21)NCc1ccccc1 409137169 UGNNRXHLFQZOCL-QFEZKATASA-N 499.567 5.333 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccccc1OC 409163716 WTECHRTYSDHHFO-UHFFFAOYSA-N 454.596 5.048 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c2ccccc2)cc1 409168813 UEPWRXFGSXTYDR-NHFJDJAPSA-N 498.604 5.984 0 40 JKAB CCOc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)cc1 409197632 KVKDIXDGDCHXSU-UHFFFAOYSA-N 491.012 7.131 0 40 JKAB CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 409339168 SMGKBNDQCYZPQK-HXUWFJFHSA-N 456.999 5.054 0 40 JKAB CC(C)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1 409344215 IDGFIQKKEPFLFW-ODLFYWEKSA-N 489.391 5.159 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CSCc3ccc(C)cc3)n2CC)c1 409363502 UBVYEYKYNYUJKY-UHFFFAOYSA-N 498.674 5.337 0 40 JKAB Cn1cc(CCC(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)cn1 643569027 JNGCQFHYWXRLHS-UHFFFAOYSA-N 458.650 5.742 0 40 JKAB CC(C)c1cc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)n[nH]1 643570056 HDLQGFJUFMCBPI-UHFFFAOYSA-N 478.681 5.273 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3ccccc3Cl)CC2)C1 643579082 SNHPXXWXAFCPJC-UHFFFAOYSA-N 497.123 6.399 0 40 JKAB C[C@H]1Cc2cc(CNC(=O)c3ccc4c(c3)Cc3cccc(c3)CN(C)CCCCCO4)ccc2O1 643580209 QYUOPRUEWPMHRJ-QFIPXVFZSA-N 484.640 5.525 0 40 JKAB CCCCNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CCC(C)C)CCOCCO2 643580714 SAQKNGBOHOCWRS-UHFFFAOYSA-N 452.639 5.064 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2ccc(C)cc2)Cc2cc(-c3ccncc3)ccc21 643588776 IZGSXQKBIBKCJD-UHFFFAOYSA-N 471.645 6.003 0 40 JKAB Cc1cc2cc(C(=O)N3CCC4(CC=CCCOc5ccccc5C(=O)NC4)CC3)ccc2o1 2037844227 PRYNMNGTPYUOAO-UHFFFAOYSA-N 458.558 5.122 0 40 JKAB CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2ccccc2Cl)Cc2ccccc21 2037884852 AHKZZDXNFLHCIJ-UHFFFAOYSA-N 476.020 5.241 0 40 JKAB CN(Cc1ccccc1)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 674823 KAOPTXJXSBSXKF-PKOBYXMFSA-N 483.321 6.122 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)c(C(=O)OCC)c1C 678783 OMXNKNLOWLZATF-UHFFFAOYSA-N 475.950 5.884 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccs1 905429 SYZNLXCSSCVAKF-UHFFFAOYSA-N 456.980 5.389 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 1354030 VWRQVUKXSVPKLE-MHZLTWQESA-N 470.594 5.390 0 40 JKAB O=C(CSc1nc(CCc2ccccc2)nc2sc3c(c12)CCCC3)NCc1ccco1 1372105 RFPACFHEYCAYFY-UHFFFAOYSA-N 463.628 5.357 0 40 JKAB Cc1nc2c(cc1NC(=O)c1cccc(Cl)c1)nc(C)n2Cc1ccc(Br)cc1 1372436 ARPWRZYQSVDTNV-UHFFFAOYSA-N 469.770 5.765 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nc2sc3c(c2c1=O)CCc1ccccc1-3 1796842 NORIMPANHFLORA-UHFFFAOYSA-N 483.456 6.298 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C)c2C)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O 1953978 FHUNXJKBSVMUKA-UHFFFAOYSA-N 473.960 5.295 0 40 JKAB CCCCSc1nnc2c(n1)O[C@@H](c1cccc(Oc3ccccc3)c1)N(C(C)=O)c1ccccc1-2 2094739 WJXVFSFBZDHKFY-MHZLTWQESA-N 498.608 6.667 0 40 JKAB COc1cccc(-c2nc(C(=O)NCCc3ccc(Cl)cc3Cl)cc3c2[nH]c2ccccc23)c1 2112816 RPOBELJJLKXKOV-UHFFFAOYSA-N 490.390 6.671 0 40 JKAB biogenic Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2s1 2186116 WATQIFGHQQTALT-SDNWHVSQSA-N 473.623 6.296 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(C)cc4)N2N1)[C@H](c1ccccc1F)Oc1ccccc13 2247781 HMAOLERWPLDRCG-ZEQRLZLVSA-N 456.546 5.629 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)c(Cl)cc3OC)n2Cc2ccco2)c1 2450106 AYTJKZQLWIFMGT-UHFFFAOYSA-N 498.992 5.296 0 40 JKAB CCN(CC)c1ccc(N2C(=O)/C(=C3\C(=O)Nc4ccc(Br)cc43)SC2=S)cc1 2573384 PNRCAMPSDKUWIN-ISLYRVAYSA-N 488.432 5.023 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)NC3CCCC3)nnc2-c2ccccc2Cl)cc1 2657795 PFZHVCXOEKMXGW-HNNXBMFYSA-N 456.999 5.136 0 40 JKAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C(C)C)cc1)cn2Cc1ccccc1Cl 2699197 QFINUIYQNFZYRL-UHFFFAOYSA-N 482.001 5.668 0 40 JKAB O=C(CSc1cc(Cl)c(Cl)cc1Cl)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 3049185 YMUGVVGMWNCEGE-UHFFFAOYSA-N 498.671 7.808 0 40 JKAB Cc1ccc(N[P@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)cc1Cl 3199087 SSWTXHQLZVRMQJ-UUWRZZSWSA-N 493.910 6.236 0 40 JKAB CN1c2ccccc2C(C)(C)[C@@]12C=Cc1c(c(Br)cc3oc4c(c13)CCCC4)O2 3200556 QQAQTEMRIHOQSH-VWLOTQADSA-N 450.376 6.604 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N[C@@H](C)[C@@H](c3cccs3)N3CCCC3)cc12 3265062 FHVVRMVZRQSQTH-JTSKRJEESA-N 450.633 5.412 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)/C=C/c4ccc(OC(F)F)cc4)cc3)sc2c1 3316350 MOCOGDAUMDNMJL-WLRTZDKTSA-N 494.519 6.068 0 40 JKAB COc1cc2c(cc1OC)CN(c1nc(-c3ccc(Cl)cc3)nc3sc4c(c13)CCC4)CC2 3325177 YOMHBOLXPGYSSW-UHFFFAOYSA-N 478.017 6.080 0 40 JKAB Cc1ccc(F)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 3325263 RMAFLEQNHOIJDH-UHFFFAOYSA-N 469.357 5.011 0 40 JKAB CN(C(=O)CNc1cc(C(F)(F)F)ccc1OCC(F)(F)F)C(c1ccccc1)c1ccccc1 3342759 IQDVTLJNKHBDCG-UHFFFAOYSA-N 496.451 6.306 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)c1C 3370868 YGMGBDYYGQRSLQ-LJQANCHMSA-N 490.629 5.544 0 40 JKAB O=C(CCc1c[nH]c2ccccc12)Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 3406849 LZHJKOIRQNJASJ-UHFFFAOYSA-N 459.505 5.693 0 40 JKAB O=C(Cc1ccccc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 3654272 YSBOHQRFUOTUCQ-UHFFFAOYSA-N 494.377 5.126 0 40 JKAB Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1-c1ccccc1 6443458 NPKZLSKVBMWRMS-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB CC1=CC(=O)O[C@@H]2C=C(OCCCCCCCCOC3=C[C@@H]4OC(=O)C=C(C)[C@H]4C=C3)C=C[C@@H]12 8439349 URWAYUXQNQLNOT-FATVKVNYSA-N 466.574 5.243 0 40 JKAB Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2)C(=O)c2ccc(-c3ccccc3)[nH]2)o1 8685906 JKDWBMVJDQJSRM-YWEHKCAJSA-N 497.595 5.262 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=O)C(Oc4ccccc4)Oc4ccccc4)cc3)nc2c1 8767565 WORUFEJEFBVJRN-UHFFFAOYSA-N 450.494 6.226 0 40 JKAB O=C1Nc2ccc(Cl)cc2[C@@]12Oc1ccc(Cl)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 8798542 MRORKHNLSAXGAC-NFBKMPQASA-N 454.288 5.481 0 40 JKAB C[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 8825605 DUYZJOILQXIHAP-GTNSWQLSSA-N 498.914 5.119 0 40 JKAB Cc1nc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1Br 8832015 GTWUJVNBDXOZAN-RUDMXATFSA-N 452.135 6.371 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccccc1-c1nc2ccccc2s1 8835256 ASYLNTIGHRYYDD-ZRDIBKRKSA-N 484.433 6.797 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)C(=O)NC1CCCCC1 8848935 UIDSKKFKRBZBPU-HNNXBMFYSA-N 489.439 5.278 0 40 JKAB CNc1cc(CSc2ccc(Cl)cc2)nc(SCc2ccc(Cl)c(Cl)c2)n1 8873834 KFOXPWSAAAPVEG-UHFFFAOYSA-N 456.851 7.063 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(C)cs2)cc1OC 8894987 XBHYYHLXHXGZLU-MRXNPFEDSA-N 459.618 5.000 0 40 JKAB COc1c(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc2ccccc2c1Br 8901056 ILNQXSLPHYASRZ-UHFFFAOYSA-N 475.342 6.116 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccc(C3CCCCC3)cc2)CC1 8904465 UBLHPQBRNNHBOG-UHFFFAOYSA-N 498.067 5.710 0 40 JKAB COc1ccc2o/c(=N\c3cccc(C)c3C)c(C(=O)Nc3nc(-c4ccccc4)cs3)cc2c1 8916202 HZEPWONBZYIGOU-OHYPFYFLSA-N 481.577 6.666 0 40 JKAB C[C@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 8944001 JMYLPUHYKCHJTQ-VIFPVBQESA-N 493.960 6.594 0 40 JKAB CCCCc1nc2sc(C(=O)OCC)c(NC(=S)NC(=O)c3ccccc3)c2c2c1CCC2 8997627 WSKDXHQRKVPJFS-UHFFFAOYSA-N 481.643 5.431 0 40 JKAB Cn1cc([C@@H]2c3ccccc3C=CN2[S@@](=O)Oc2ccc(Br)cc2)c2ccccc21 9019623 DDGIVERJFYMYEJ-QABMSTFYSA-N 479.399 5.974 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(CNc2cc(Cl)ccc2Cl)n1C 9059127 CUQJPVOLLAOVDS-CQSZACIVSA-N 464.422 5.470 0 40 JKAB CCOc1cccc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2Cc2cccnc2)c1 9123983 LBLKVMVBUCNZTN-VWLOTQADSA-N 474.948 5.283 0 40 JKAB COc1ccc(C)cc1-n1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)nnc1-c1cccs1 9128168 DUZOPCNNHLHIBV-AWEZNQCLSA-N 486.022 5.481 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)noc2-c2ccc(OCc3ccc(F)cc3)cc2O)cc1 9128884 IMJYUNYHVGLVMJ-UHFFFAOYSA-N 459.395 6.460 0 40 JKAB biogenic Cc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9236991 BEYPDSMRZMIXTB-SFTDATJTSA-N 461.978 5.305 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(OC)c2)cc1 9303737 ZXTABNPTQOUGEP-ISKFKSNPSA-N 465.347 5.709 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nnc2-c2cccc(C)c2)cc1 9307328 UORPIHRBIXBJJU-UHFFFAOYSA-N 456.615 6.405 0 40 JKAB O=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc(Br)cc1)c1ccccc1 9348067 DWNHILYIVHXTLM-UHFFFAOYSA-N 454.707 6.128 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OC 9409116 IZJBYAGBXLBNSO-MHZLTWQESA-N 493.604 5.330 0 40 JKAB CC(C)CCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)c1 9409127 MZNGBUFRPAWSLM-HHHXNRCGSA-N 477.605 5.568 0 40 JKAB CCC(=O)c1ccc(OCC(=O)Nc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)cs2)cc1 9411863 DJVSVCLYDGSZGN-UHFFFAOYSA-N 485.565 5.673 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)NC4CCCCC4)c23)CO1 9449391 GZFQLHFEUANQMI-NRFANRHFSA-N 451.683 5.196 0 40 JKAB COc1ccccc1[C@@H]1c2c(C)nn(-c3ccccc3)c2Oc2ncn3nc(-c4cccs4)nc3c21 9510568 PIOHSJKJSGZGMN-JOCHJYFZSA-N 492.564 5.641 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cc(Br)ccc1Cl 9554036 KLAMIDQYRDGOIO-UHFFFAOYSA-N 498.110 7.095 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccc(Cl)c(Cl)c1)Nc1ccccc1 9599265 JZYNCSOJZYEPIW-UHFFFAOYSA-N 460.430 6.617 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2)c2ccccc12)c1ccc2c(c1)OCCO2 9620140 QZPPGEFVZKNGFV-QGZVFWFLSA-N 457.555 5.038 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)Nc1ccccc1C(=O)NC1CCCC1 9726003 GOMIUYIUUQBDQN-UHFFFAOYSA-N 493.633 5.447 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccccc1C(=O)NCc1ccccc1 9782262 WJZLIZYZKQSLBN-UHFFFAOYSA-N 478.961 5.051 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(OCc3cc(=O)n4c5c(sc4n3)CCCC5)cc2)cc1 9858813 IXNUBTYBODECDW-UHFFFAOYSA-N 487.625 5.764 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(OCc3ccccc3C)cc2)n2ncnc2N1 9908210 HKZGGKMHIDCLMM-AREMUKBSSA-N 465.557 5.402 0 40 JKAB CCCOc1ccc(C(=O)Nc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)nc3c2)cc1 10120191 WVOHLMHWMUPYFG-UHFFFAOYSA-N 462.502 5.562 0 40 JKAB COc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1O 11866335 OIHNCQZCVUSHMP-UHFFFAOYSA-N 484.339 6.118 0 40 JKAB biogenic O=c1c2c(nc(SCc3ccc(Cl)cc3)n1-c1ccc(OC(F)(F)F)cc1)CCS2 12140604 NWBGDVNCISIJIH-UHFFFAOYSA-N 470.925 5.725 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1ccccc1-c1nnc(-c2ccc(Cl)c(Cl)c2)o1 12375704 PNBPBEXJENMFOY-UHFFFAOYSA-N 474.731 6.381 0 40 JKAB O=C(CSc1nc2ccccc2n1CCc1ccccc1)Nc1ccc(Oc2ccccc2)cc1 12529154 PWBRZEKUJQQRDG-UHFFFAOYSA-N 479.605 6.802 0 40 JKAB CCCn1c(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)nc2ccccc21 12546300 VCDFENKNBHKLCE-LTGZKZEYSA-N 490.485 6.105 0 40 JKAB O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 12631216 XBOLIKZAOQSAAK-FQEVSTJZSA-N 476.019 5.055 0 40 JKAB CN(Cc1ccc2ccccc2c1)C(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12983071 MFNZIRQMIKSNQC-UHFFFAOYSA-N 491.440 5.206 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2ccccc2C)C(=O)c2ccco2)cc1 13026761 RNVKBENBOHFRJU-MHZLTWQESA-N 458.602 5.635 0 40 JKAB Cc1ccc(N(C(=O)CN(c2ccccc2C)S(C)(=O)=O)c2nc3ccccc3s2)cc1C 13109469 SEYYVJMDZADMFW-UHFFFAOYSA-N 479.627 5.352 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13495751 VYZTYJAMFRWBRE-VWLOTQADSA-N 498.656 5.281 0 40 JKAB Cc1cc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C 13498890 HWYUFOQEDPUBFO-AREMUKBSSA-N 488.636 5.629 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@H](CSCc3ccccc3)NC(=O)OC(C)(C)C)ccc12 13557045 JBIALFLQWYDSJB-QFIPXVFZSA-N 497.613 5.478 0 40 JKAB C/C(=C\C(=O)Nc1ccc(S[C@@H](C(=O)Nc2ccc(Cl)c(C)c2)c2ccccc2)cc1)C(=O)O 13579148 YDPLTJGCZHSOQH-VUNQTZOZSA-N 495.000 6.090 0 40 JKAB O=C(CSc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)Nc1cccc(Cl)c1Cl 13579881 VGCQAEHEPONRPG-HZPDHXFCSA-N 461.370 5.180 0 40 JKAB CCOc1ccc(-c2c/c(=N\c3nc(-c4ccc(C)c(C)c4)c(C)s3)c3ccccc3o2)cc1 13691370 XRINTLVIUMZMHG-QCWLDUFUSA-N 466.606 7.780 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)Nc1ccc(Oc2ccccc2)cc1 13839043 DWERIZJQCSJFQY-GDLZYMKVSA-N 473.532 6.144 0 40 JKAB Cc1ccc(C)c(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1 13936175 BUXGVEFMXRDJGY-UHFFFAOYSA-N 480.442 6.220 0 40 JKAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccnc1Sc1ccccc1 14185540 HKPREZUNTMRGGH-UHFFFAOYSA-N 458.612 5.500 0 40 JKAB O=C(Nc1cccc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)c1)c1cc2ccccc2o1 14273803 RYLOVJBXLAFHNU-UHFFFAOYSA-N 484.364 6.119 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)n2)cc1 14274060 HCDKXRJFQAWEER-UHFFFAOYSA-N 498.427 5.861 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4cccc(Br)c4)ccc3O)oc2c1 14275116 SOPIZANCECVPGT-UHFFFAOYSA-N 482.359 5.398 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(C3CCCCC3)cc2)CC1 14291181 WESGDWHQKLBIIJ-UHFFFAOYSA-N 498.067 5.710 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(Cl)c(Cl)c1 14410942 LFXRYJJNXMEJDF-UHFFFAOYSA-N 499.803 5.844 0 40 JKAB CCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O 15226143 DUCDHJYKKFFLFP-UHFFFAOYSA-N 455.889 5.210 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)/C=C/c2cccs2)ccc1N1CCCCC1 15980451 GSUFLLTUAMIILB-WYMLVPIESA-N 497.642 5.200 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15987326 UEVNPHYRZXHXMU-HFLBTKGNSA-N 470.528 5.238 0 40 JKAB Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1S(=O)(=O)Nc1ccc(Br)cc1 16035579 KPVAOQGZXPXBSB-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB CCSc1nc2n(n1)[C@@H](c1cccc(Br)c1)C(C(=O)Nc1ccccc1C)=C(C)N2 17316856 JDISQMCUBMTEIM-IBGZPJMESA-N 484.423 5.389 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c(Cl)c1 18268105 AQOILVMIYZBPLJ-XFKLWTPLSA-N 454.792 5.254 0 40 JKAB C[C@H](Sc1ccc(Cl)cc1)C(=O)NCCCNC(=O)[C@@H](C)Sc1ccc(Cl)cc1 18323513 IOKFFXTZXDTUEX-GASCZTMLSA-N 471.475 5.277 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2cccc(Cl)c2C)cc1 19856731 ICZZPXBOHWYDTR-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)ccc1-c1ccc(CO)o1 20139857 OLMACFYTVUOOTN-UHFFFAOYSA-N 468.303 5.722 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2Cl)cc1 20492959 ZQDOHKNDHPHSBF-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)ccc4Cl)cc3n2)cc1 20610111 NDGDXDGUYBXGTA-UHFFFAOYSA-N 455.743 5.651 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(C(C)C)cc2)n2c(nc3ccccc32)N1 20797399 KQVSMCYCYBTZSA-VWLOTQADSA-N 456.977 6.741 0 40 JKAB COc1cccc(N(CCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccc(C)c2)c1 21487068 SPEUOJBHXLBJIA-UHFFFAOYSA-N 464.521 5.100 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)COc1c(C)cc(Cl)cc1Cl 21580831 MFIINYBQCSJHMB-UHFFFAOYSA-N 456.329 5.871 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2cc(Cl)cc(Cl)c2)cc1 22277055 KBHKJLXNWJLQKO-UHFFFAOYSA-N 491.440 6.259 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3n2)cc1 22579616 VCSNKBHPNOIEOY-LICLKQGHSA-N 467.617 6.350 0 40 JKAB CC1(C)c2ssc(=S)c2-c2cc(OC(=O)c3ccccc3)cc3c2N1C(=O)C31OCCO1 22740889 MIPZSWLJRJYYEV-UHFFFAOYSA-N 483.592 5.220 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@@H]1CCCO1)c1nc2c(Cl)cccc2s1 22889687 SIDDSARYUSBONK-AWEZNQCLSA-N 488.396 6.392 0 40 JKAB COc1ccccc1-c1nnc(SCc2cc(=O)oc3c(C)c(O)ccc23)n1CCc1ccccc1 23524142 QSSNTDNEINFJLK-UHFFFAOYSA-N 499.592 5.609 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nnc(-c4ccco4)n3Cc3ccccc3)[nH]c(=O)c2c1C 23989343 HGJQGNKXECWYJI-OAHLLOKOSA-N 463.588 5.355 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2nc(-c3ccc(-c4cccc(F)c4)s3)cs2)c1 27913880 BMSCMHWCURJPPR-UHFFFAOYSA-N 466.603 7.127 0 40 JKAB C[C@H](Oc1ccc(F)cc1Br)C(=O)N1CCC(c2nc3ccccc3s2)CC1 32479735 WQKOEIOSHFNMIG-ZDUSSCGKSA-N 463.372 5.371 0 40 JKAB OC1=NC(=S)S/C1=C\c1ccc(OCc2cccc3ccccc23)c(Br)c1 33055288 BCFXODBGZDNGEO-ODLFYWEKSA-N 456.386 6.510 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCc1cc(=O)c2c(C)cc(C)cc2[nH]1 33067688 JXWFOXMGDYRSEX-UHFFFAOYSA-N 454.983 5.281 0 40 JKAB CCOc1ccc(-c2noc(CSc3nc4cc(-c5ccccc5)sc4c(=O)n3CC)n2)cc1 33278214 WVESUDIRSYBDKA-UHFFFAOYSA-N 490.610 5.886 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1 33554606 KJEXPGHNLHWGHS-STZFKDTASA-N 451.931 6.169 0 40 JKAB O=C1N/C(=N/c2ccc3ccccc3c2)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 35645423 DGCRJZVDOALUAA-MFKUBSTISA-N 470.981 6.964 0 40 JKAB COc1ccc(-c2noc(CCC(=O)N(Cc3ccc(C)cc3)[C@@H]3CCc4ccccc43)n2)cc1 40151928 LSABAFSZHKPUPG-AREMUKBSSA-N 467.569 5.703 0 40 JKAB Cc1ccc(NC(=O)c2n[nH]nc2Nc2ccc(Oc3ccccc3)cc2)c(Br)c1 57510703 FVHXADHELORZJT-UHFFFAOYSA-N 464.323 5.664 0 40 JKAB CC(=O)c1ccc(NC(=O)CCSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1 58200938 PTPHKTBOWFJSDV-UHFFFAOYSA-N 462.600 5.378 0 40 JKAB Cc1cccc(-c2nnc(-c3ccc(C(=O)N4CCC(Nc5ccc(F)cc5)CC4)cc3)o2)c1 58297807 APYMGAWTILSWDN-UHFFFAOYSA-N 456.521 5.568 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)Nc1ccccc1Cl 67207747 FKUYPIVVJSCJSE-UHFFFAOYSA-N 475.705 5.399 0 40 JKAB Clc1ccc(-c2cnc(CN(CCn3cccn3)Cc3ncc(-c4ccc(Cl)cc4)o3)o2)cc1 69820159 XFNCMLQKDHRYEQ-UHFFFAOYSA-N 494.382 6.202 0 40 JKAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)C3)cc2n1 72341329 LNZHMARXVGPKCZ-KRWDZBQOSA-N 492.501 5.795 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1c1ccccc1C 100031719 KQELEKXJYCZBQF-QONNDPFASA-N 487.625 5.420 0 40 JKAB Cc1ccnc(SCC(=O)N2c3ccccc3N=C3CC(C)(C)CC(O)=C3[C@H]2c2cccs2)n1 102711591 KZVXVBSSZILSKK-XMMPIXPASA-N 490.654 6.431 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cccc(OCc4ccc(Cl)cc4Cl)c3)C2=O)cc1 106704311 LVYQHNICNXHSSB-FMCGGJTJSA-N 484.404 7.117 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc1OC 106732591 BVUJLOFOYCXIQR-UNOMPAQXSA-N 462.365 5.483 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccc(Br)cc4[C@H]3C2)cc1 106937185 YWYKAMCFPHUMSZ-GGAORHGYSA-N 453.767 6.653 0 40 JKAB CCCOc1c(Br)cc(CNc2ccc(Br)cc2)cc1Br 106964457 WYPSDVIYFFLEBA-UHFFFAOYSA-N 478.022 6.375 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2c(F)cccc2Cl)c1 222848509 IVQNUZGRPKQXSQ-HMAPJEAMSA-N 489.037 5.670 0 40 JKAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C)cc2Br)o1 223029781 QBYMBWNSPVVNGV-RTWAWAEBSA-N 472.408 5.031 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1C1CCCCC1 223088891 CWYDTTFKUUSLMT-XZOQPEGZSA-N 471.457 6.484 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 223089862 QYXNHXDIXZKSIF-SFHVURJKSA-N 481.489 5.869 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(OC)cc1 223123709 QCGRVEDHTHUOFP-VWLOTQADSA-N 464.993 5.015 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 223171886 ZIHRUQVSCTXOMY-SANMLTNESA-N 463.021 5.357 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)cc1 223220929 SKSWRFOVHKEKQO-DHIUTWEWSA-N 452.649 5.058 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 223260293 QNXDJGCGZXWSHY-QFQXNSOFSA-N 495.088 5.987 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223359861 PUYKKZUBGJPVQV-QCDSWUKFSA-N 484.684 6.045 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1 223409004 NWRZYALZQWEXHU-OALUTQOASA-N 460.422 5.087 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 223433701 JBRVXSMXJLLABZ-RBJSKKJNSA-N 456.630 5.482 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1 223460984 RZAMCRDUOLOPQT-SVEHJYQDSA-N 486.656 5.545 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 223536289 BZGGQRGRTDNALV-FQRUVTKNSA-N 497.010 5.413 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223767451 BNNSEXVPNWAAJC-CQSZACIVSA-N 473.853 5.433 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 223827771 UHTCOFUDNKGSDY-JWQCQUIFSA-N 458.562 5.587 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223835407 INMZOAMNBGZSPE-KRWDZBQOSA-N 467.462 5.397 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 223874145 HWKXYFKTDDINFT-GOTSBHOMSA-N 482.392 6.531 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 223917353 CSYJNGHPXLXNHG-OAHLLOKOSA-N 487.880 6.073 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1 224095864 NFORZMYSESGOGT-MUUNZHRXSA-N 472.629 5.157 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1cccc(C)c1 224254054 YCANHJYFSCIDRV-LOSJGSFVSA-N 468.582 5.144 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1C 224261061 CDOITVDQVVKBEL-CLJLJLNGSA-N 456.615 5.935 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(Cl)cc4)cc3)s2)cc1 224274182 VXLMJFZHSOGZJB-UHFFFAOYSA-N 499.017 5.244 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)C)cc1 224322722 LQIXSTNDVNDXRL-GDLZYMKVSA-N 488.647 6.048 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COCc1ccccc1 224354057 NSAWMTAKPXKENL-UHFFFAOYSA-N 451.566 6.255 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224365359 ZGIZHSALMXLVSF-QFIPXVFZSA-N 481.851 6.056 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1C1CCCCC1 224461975 ZHMPFZGKXBXSIV-JWQCQUIFSA-N 465.066 6.836 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 224506854 COJINPCFXTTWDG-NRFANRHFSA-N 467.462 5.560 0 40 JKAB CCOc1ccc(C(=O)N(C)Cc2ccccc2)cc1COc1ccc(-c2ccccc2)cc1 224557438 KUMYGPJTGIOGOG-UHFFFAOYSA-N 451.566 6.604 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 224604554 VWAFMCOMAIFSSV-VWLOTQADSA-N 452.664 5.137 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 224974057 CZUFDDMESCENPZ-UHFFFAOYSA-N 476.985 5.989 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225127777 AQIWRKMPLKKCHK-AREMUKBSSA-N 479.020 5.056 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 225246044 GXQSJEWYQQYCIL-HSZRJFAPSA-N 452.982 5.206 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 225338053 UECRLRWWNMSALO-CVEARBPZSA-N 485.452 5.698 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(OC2CCCC2)cc1 225363967 QAEGTXUAISOHKX-SXOMAYOGSA-N 481.625 5.766 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225576806 IVCVLWSALDLRFV-PXDATVDWSA-N 452.639 5.393 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)o1 225698005 KUURFBZRSQNPBK-LOSJGSFVSA-N 456.571 5.138 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 225748880 KZNGBNZTEKMMSQ-QKKBWIMNSA-N 487.830 6.051 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)cc1Cl 260922592 QFYOOLVRLNAHGW-MQNAVGNWSA-N 453.995 5.455 0 40 JKAB O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1F 408544066 GWBWRQXZAGEVPE-UHFFFAOYSA-N 476.529 5.452 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)Cc2ccccc2)cc1C 408551689 LYSHPFVMCNOTSP-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB O=C(O)/C(=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12)Sc1nc2ccccc2[nH]1 408631710 AWWRUAMTHIVKBM-QRVIBDJDSA-N 459.958 6.437 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C(\Sc1nc2ccccc2[nH]1)C(=O)O 408632944 HXHTVIVEJRXPRQ-AUWJEWJLSA-N 484.169 5.314 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)c1 408646456 OMSMZECUEZSUMP-UHFFFAOYSA-N 497.016 6.090 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)Nc4ccccc4)c3)c3cc(C)ccc3n2)cc1 408682659 LBOPTRCOCVUUMQ-UHFFFAOYSA-N 487.559 6.723 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(NC(=O)c5ccccc5)c4)c3)C(=O)[C@@H]2C1 408683506 MZFUEEBXGMCBPL-JWQCQUIFSA-N 479.536 5.037 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1C 408694937 KLIURVWRXDVVRR-MRXNPFEDSA-N 493.412 5.817 0 40 JKAB Cc1cccc(Cl)c1NC(=O)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1 408697500 JWZBNYVWSZWTOW-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2ccc(Br)cc2)cc1 408698194 LZNQKFYIWDHLML-UHFFFAOYSA-N 497.780 5.920 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2ccc(C)cc2C)c1 408699964 XVLFVRAHDLQMGB-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O 408813715 UYEOOUKUMJBLFP-CLFKFXSOSA-N 487.601 6.699 0 40 JKAB C[C@H](NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 408970091 AIMJXFQDWADFMT-KRWDZBQOSA-N 477.413 5.062 0 40 JKAB O=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccc(N2C(=O)C=CC2=O)cc1 408974676 GNWHZGVLSZXPKN-UHFFFAOYSA-N 496.526 5.646 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 409014204 GMTWBZCILSAHQJ-YVJZOELXSA-N 459.398 6.831 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)Cc2ccc(F)cc2)cc1 409058241 JSVSPGHKGOBYMB-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3C)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409121165 WQXSZWGHJFCDTO-UHFFFAOYSA-N 498.073 6.401 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(C)cc3)ccc3ccccc23)C1=O 409121969 ZMKZQIKZFZHARJ-DMGPTTAYSA-N 461.539 5.325 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)cn(Cc3ccccc3F)c12 409140506 FBYLZNWRJQUUIF-CFRMEGHHSA-N 490.987 7.285 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/C=C\c3ccccc3)C2=O)ccc1Cl 409162160 CZYXBJVVSGPGCQ-OSRKHQHYSA-N 498.988 5.528 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc(Br)cc2)C(=O)N1c1ccc(Cl)cc1 409171400 ANWWKBNRLYGBMM-DEDYPNTBSA-N 483.749 5.779 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCc1ccc(F)cc1 409199506 DDPGHUIDARSABU-UUYOSTAYSA-N 487.549 5.039 0 40 JKAB CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1[C@H](C)Oc1ccccc1 409357828 KEMFHZCGUDHYCA-LBPRGKRZSA-N 485.824 6.129 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CCCCC1 409362789 SXIHLZVNWLNTNP-UHFFFAOYSA-N 473.495 5.579 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)C2CCCCC2)c(C)c1 409367393 WPWOCWCJMJAVRL-UHFFFAOYSA-N 497.488 5.558 0 40 JKAB CCc1ccc(N(CC(=O)Nc2c(C)cccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 409409966 KHXZGOQKVAWHSK-UHFFFAOYSA-N 450.604 5.262 0 40 JKAB COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C 575628995 CVPGTSZIDQGGGX-UZRINDESSA-N 488.709 6.325 0 40 JKAB CC(C)CN1Cc2ccccc2CC2(CCN(C(=O)[C@@H]3C[C@@H]3c3ccc(Cl)cc3)CC2)C1=O 585105808 PBCOWHITXIJGLE-JWQCQUIFSA-N 465.037 5.293 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)c2ccc(Cl)cc2)Cc2ccccc21 643589713 ZVEZRAPUAJZFLV-UHFFFAOYSA-N 455.042 6.716 0 40 JKAB CCCCc1nc(-c2nc(-c3ccc(OC)cc3)c(-c3oc(C)cc(=O)c3O)[nH]2)c(Cl)[nH]1 1547211713 LKPDAVKDQJGVJP-UHFFFAOYSA-N 454.914 5.106 0 40 JKAB biogenic CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)N[C@H]2c2cccc(F)c2)n1 2037853973 LVSQRBSRCKRAJK-HCBLDIDUSA-N 464.629 5.049 0 40 JKAB Nc1c(C(=O)Nc2cccc3ccccc23)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 691671 JUXDKJCHUAVBAY-UHFFFAOYSA-N 469.513 7.031 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)Nc2cccc(C(C)=O)c2)cc1 727528 ZSHKDWOAFKBPKA-IMRQLAEWSA-N 464.521 5.461 0 40 JKAB O=C(CSc1nnc(COc2cccc3ccccc23)o1)Nc1c(Cl)cc(Cl)cc1Cl 863296 GMJCWEJBRHBPLR-UHFFFAOYSA-N 494.787 6.493 0 40 JKAB COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)cc1OC 865684 CKESSMPCOLWXPG-YOEHRIQHSA-N 480.874 5.466 0 40 JKAB COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 1221484 HSLRKAVYZVYUQU-UHFFFAOYSA-N 488.613 5.511 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)Nc3ccc(OC)cc3)cc2c1 1327270 APTKJGKXCRSUKC-UHFFFAOYSA-N 471.557 5.342 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccco3)C(=O)c3sc4ccccc4c3Cl)c(=O)[nH]c2c1 1359699 QNHZAQAFRRYRJF-UHFFFAOYSA-N 476.985 6.449 0 40 JKAB COc1ccc(NC(=O)N(CCc2ccccc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 1371669 GJWBSPYEVLGAAQ-UHFFFAOYSA-N 455.558 5.430 0 40 JKAB O=C(/N=c1\sn(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccccc1)c1ccc(Cl)cc1 1409804 CCPCGXLUVGITGE-ROMGYVFFSA-N 469.353 5.234 0 40 JKAB S=C(SCc1ccc(Cl)cc1)N1CCN(C(=S)SCc2ccc(Cl)cc2)CC1 1671464 WFJDQIGGMWQGAP-UHFFFAOYSA-N 487.568 6.347 0 40 JKAB CCOc1cc(C(=O)Nc2nc(-c3ccc(OC(C)C)cc3)cs2)cc(OCC)c1OCC 1791135 AQCLSFNLYAONSN-UHFFFAOYSA-N 470.591 6.046 0 40 JKAB O=S(=O)(C[n+]1sc(Nc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1ccccc1 1823064 JJUVISRHOYFYJC-UHFFFAOYSA-O 477.418 5.579 0 40 JKAB COC(=O)c1ccc(COc2ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc3c2C)cc1 2160289 IJKQEQHBSTWSCK-UHFFFAOYSA-N 468.461 5.240 0 40 JKAB biogenic O=C1S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1c1cccc(Cl)c1 2164886 YJRRXHNQAOIBTA-ZDLGFXPLSA-N 450.730 7.148 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1 2215093 RRKARUUKCAELPM-UHFFFAOYSA-N 473.385 5.932 0 40 JKAB CCOc1cc2c(cc1OCC)[C@H](c1ccc(Cl)cc1)N(c1ccc(OC)cc1)C(=O)C2 2344865 ICXBLIHPEQODQG-SANMLTNESA-N 451.950 5.825 0 40 JKAB CCOc1cc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccco2)ccc1O 2354314 HSYYDUBAOSZFGG-QFIPXVFZSA-N 465.889 5.198 0 40 JKAB COc1ccc(OC)c([C@@H](Nc2ccccc2)[P@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)c1 2389645 OBFVSWWBVQUAKS-JADSYQMUSA-N 496.588 6.547 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4OC)c3)nc2c1 2594227 UKMOOGJNDHABKI-HNNXBMFYSA-N 494.016 6.797 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ccccc1C(F)(F)F 2629942 RSOZEUJYMDWGPV-UHFFFAOYSA-N 456.445 5.778 0 40 JKAB Cc1ccc(C)c(-n2c(SCc3csc(-c4ccccc4)n3)nnc2-c2cccc(Cl)c2)c1 2647199 XXBICQFOMSIZSS-UHFFFAOYSA-N 489.069 7.620 0 40 JKAB Cc1nn(Cc2cccc(-c3nc4c5c(C)c(C)sc5ncn4n3)c2)c(C)c1Br 2731354 IDQNDMVMCZNPMN-UHFFFAOYSA-N 467.396 5.247 0 40 JKAB Cc1ccc(-c2[nH]nc3c2[C@H](c2ccc(Cl)cc2Cl)N(c2ccc(C(=O)O)cc2)C3=O)cc1 2746190 MRRWVMUPDVTIIM-QHCPKHFHSA-N 478.335 6.140 0 40 JKAB COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)Cc1ccc(Br)cc1 2759881 VTDTVSTZHIDJOK-UHFFFAOYSA-N 486.431 6.443 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccsc3c2=O)cc1C 2925219 UHTGPGLHYBURRY-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 3037085 ZWIWUABOYLYHCW-UUYOSTAYSA-N 478.310 6.330 0 40 JKAB Cn1nc(-c2ccccc2)c(COC(=O)c2c(F)cccc2F)c1Oc1cccc(C(F)(F)F)c1 3048599 BHCUHRPLPXKQBD-UHFFFAOYSA-N 488.412 6.533 0 40 JKAB O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3259019 WLAWWBJTARJIIP-UHFFFAOYSA-N 498.910 5.206 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1cccc2ccccc12 3260027 XHHOOHOWEFBIJW-HSZRJFAPSA-N 450.321 6.683 0 40 JKAB Cc1cc2nnc(S[C@H](C)C(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2c2ccccc12 3274327 WRSFHZANBQTXTA-LLVKDONJSA-N 465.793 6.270 0 40 JKAB COc1ccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2CCc2ccccc2)cc1 3276473 LNAOTVYHZVMJIN-UHFFFAOYSA-N 484.650 6.612 0 40 JKAB COc1ccc(CCN(CC(=O)Nc2ccc(Cl)cc2)CC(=O)Nc2ccc(Cl)cc2)cc1 3347860 OUWMQXDPDOSFJO-UHFFFAOYSA-N 486.399 5.124 0 40 JKAB Cc1ccc(Cl)c(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1Cl 3362408 FWHINCGHUSYEIK-UHFFFAOYSA-N 474.369 5.806 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 3661759 OGARGCVBCVDWIS-UHFFFAOYSA-N 471.450 5.520 0 40 JKAB CN(C)c1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2)N2NC=NC2=N3)cc1 6135907 KQVNSCKZIQYGDT-LOSJGSFVSA-N 455.949 5.210 0 40 JKAB Cc1ccc(OC[C@@H](O)CN2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@@H]42)cc1 6245557 DBPRTXMMIJEAHQ-OUTSHDOLSA-N 458.646 6.130 0 40 JKAB FC(F)(F)c1cccc(N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccc(Cl)cc2)c1 8427269 JTSBDXWREPFHMO-NRFANRHFSA-N 479.727 7.477 0 40 JKAB Cc1ccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(N4CCCC4)c(F)cc3c2=O)c(C)c1 8596872 FLPVDBAGJMOART-UHFFFAOYSA-N 490.600 5.239 0 40 JKAB COc1ccc2nc(NC(=O)c3nc(SCc4cccc(C)c4)ncc3Cl)sc2c1 8613887 SVACCTJICYOEOE-UHFFFAOYSA-N 456.980 5.601 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc(C)c(C)n2C2CCCC2)cc1 8706066 BTSYUOOJYXAGBZ-IBGZPJMESA-N 492.645 5.995 0 40 JKAB Cc1cccc(OCCCn2c([C@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)c1 8754923 ZWVIEFOLNINVMR-FQEVSTJZSA-N 459.977 5.988 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Br)ccc4Cl)cc3n2)cc1 8832170 BTNCSQGDGMBESH-UHFFFAOYSA-N 469.770 5.960 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)cc1 8845623 XATFHQMGXXHBLR-UHFFFAOYSA-N 481.508 5.719 0 40 JKAB CC[C@H](C)c1ccc(-n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 8871096 OQEPEIKWHNXPDD-INIZCTEOSA-N 455.587 5.661 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@@H]1c1ccco1 8941152 VFCFJBIVZSMZCT-OAQYLSRUSA-N 459.933 5.540 0 40 JKAB C[C@@H]1CSC(N(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c2ccc(Cl)cc2)=N1 9125789 HNZWZVFKXZSHDW-QGZVFWFLSA-N 473.989 5.726 0 40 JKAB Cn1c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)nnc1C1CC1 9126246 LSYXZYBJQSTZHK-DEOSSOPVSA-N 467.598 5.316 0 40 JKAB CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(C)cc1 9238183 RUELKSKVFIAHSF-XZOQPEGZSA-N 455.587 5.214 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2cccc(C)c2C)cc1 9295381 UXWREWSVSVXVJO-LOSJGSFVSA-N 485.613 5.180 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1 9309443 GQGGBFVVNAXNSN-UHFFFAOYSA-N 498.967 5.378 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2c[nH]c3ccccc23)N1c1ccc(C)cc1 9309582 KJSKJXJPDHGLQJ-RUZDIDTESA-N 458.949 6.032 0 40 JKAB Cc1nn([C@@H]2CCOC(C)(C)C2)c2c1[C@H](c1ccc(OCc3ccccc3)cc1)SCC(O)=N2 9432033 VXDFNOMMMZPKJY-BWKNWUBXSA-N 477.630 6.325 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)o1 9463842 JCWOCSPISRVPFL-MRXNPFEDSA-N 456.543 5.070 0 40 JKAB CCOC(=O)[C@H](Sc1nnc(CNc2cccc(OC)c2)n1C1CCCCC1)c1ccccc1 9466877 KIDNNKXMJKNAHK-XMMPIXPASA-N 480.634 5.801 0 40 JKAB O=C(c1ccco1)N1N=C(c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)C[C@@H]1c1ccco1 9489498 ZRNPHCYAYMTALS-OAQYLSRUSA-N 495.944 5.318 0 40 JKAB Cc1cc(NC(=O)c2cncc(Br)c2)cc(-c2nc3cc(Cl)ccc3o2)c1O 9531040 KLFQLUFKPRHFFM-UHFFFAOYSA-N 458.699 5.572 0 40 JKAB Clc1ccc(-c2nnc(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)o2)cc1 9570504 NNVSFIYTQXUTDJ-UHFFFAOYSA-N 494.407 6.507 0 40 JKAB COc1ccc([C@@H]2CCCN2Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c(OC)c1 9683698 WXEYXZXWDLUMNU-FQEVSTJZSA-N 465.550 5.145 0 40 JKAB Cc1cc(F)ccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CCCOC(C)C 9752052 SQUFPKSXAWHVSO-UHFFFAOYSA-N 483.565 5.136 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)o1 9781487 OQPXWXBABAHQIW-LLVKDONJSA-N 474.514 5.266 0 40 JKAB CCN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2csc(Nc3ccc(C)c(C)c3)n2)CC1 9805480 WLTRVLFJUKSPEC-UHFFFAOYSA-N 476.646 5.404 0 40 JKAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2nc(-c3ccc(CNC(C)=O)s3)cs2)CC1=O 9821971 LSHDYRQVLZWWHV-NVXWUHKLSA-N 496.658 5.013 0 40 JKAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(Cl)cc1 9855876 PMBKUWNXAAMVOG-UHFFFAOYSA-N 458.945 5.395 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1nnc(-c2cccc(Cl)c2)o1 9864402 GRHFKCIAHYBWNO-OAHLLOKOSA-N 486.066 6.992 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N[C@@H](c1ccc(Cl)cc1)C1CC1 9871315 SRCNIPXIOHHUSW-HSZRJFAPSA-N 476.005 5.342 0 40 JKAB Cc1ccc(C(C)C)cc1C(=O)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 9908309 RYCHSILKQPPUKY-NDEPHWFRSA-N 461.989 5.822 0 40 JKAB O=c1c2c3c(sc2nc(SCc2csc(-c4ccccc4)n2)n1C[C@@H]1CCCO1)CCC3 9957140 LLRCGVKXPOGOHN-KRWDZBQOSA-N 481.668 5.542 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(C)C)cc1 10041353 HAWGMSAZGQZLIE-MFWYUJQYSA-N 480.674 5.404 0 40 JKAB COc1ccc(Br)cc1C(=O)NCc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1 10120350 CUXBLAPRBDLSRY-UHFFFAOYSA-N 465.347 5.813 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)cc1 10315171 NLJXPUCQEWNLAQ-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2N1S(=O)(=O)c1ccccc1 10325717 AVXUOCYIWFBGEJ-OAQYLSRUSA-N 498.604 5.658 0 40 JKAB C[C@H](c1ccc(F)cc1)N(C)C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1 10440626 OBWONJJRBCQADZ-GOSISDBHSA-N 494.567 5.436 0 40 JKAB Cc1c(CCC(=O)NCCCCCC(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 11865561 RQYBKNJUPWBVOZ-UHFFFAOYSA-N 455.551 5.147 0 40 JKAB biogenic O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2)c1cc(-c2ccc(Cl)cc2)on1 11915940 GMLGBPLNDJHVBH-MRXNPFEDSA-N 485.993 5.096 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(c2ccc(Cl)cc2)CC1 12325101 RGKDRGZAZYSBMI-AREMUKBSSA-N 475.976 5.348 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2Cc2ccccc2)c1 12492746 JBOAXUPFEHHKAE-UHFFFAOYSA-N 492.048 5.940 0 40 JKAB CCc1ccccc1Nc1nc(N)nc(CS[C@@H](C)C(=O)Nc2c(Cl)cccc2Cl)n1 12523477 CCSDDZGBJBZGIW-LBPRGKRZSA-N 477.421 5.327 0 40 JKAB NC(=O)c1c(NC(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)sc2c1CCC2 12531673 BLPSXYAYPGDMSA-UHFFFAOYSA-N 497.045 5.118 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)C(=O)Nc2ccc(F)cc2)cc1 12562303 MTRRATSRKQTAHT-STZFKDTASA-N 469.310 5.006 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c(Cl)c1 12596154 BYHXBZBZWOCBSF-OAHLLOKOSA-N 461.994 5.030 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3sc4c(c3c2=O)CCCC4)c1 12600619 YHYQIRQCASOHPU-UHFFFAOYSA-N 499.661 6.399 0 40 JKAB CC1(C)CC(=O)c2nc(NC(=O)CSc3nc(C4CC4)nc4sc5c(c34)CCCC5)sc2C1 12636251 RSVSIQCOPWTBCY-UHFFFAOYSA-N 498.699 5.790 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(CCc1ccccc1)C(=O)Cc1cccs1 12716484 QKRJTQGJVMBWID-RUZDIDTESA-N 466.672 5.614 0 40 JKAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1c(Cl)cccc1C(F)(F)F 12868859 ISFQXYPOBIXOKF-QGZVFWFLSA-N 454.876 5.296 0 40 JKAB COc1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1Cl 12986922 SKMNOFBYONAKRC-DEOSSOPVSA-N 472.994 5.014 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc(CCc2ccccc2)nc2sc3c(c12)CCCC3 13027879 RIHFZRAMBTUXLV-LJQANCHMSA-N 499.705 6.425 0 40 JKAB CCCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)cc1 13039114 IKEWHHPZNLYFMT-HXUWFJFHSA-N 475.610 6.107 0 40 JKAB Cc1cc(SCC(=O)NC[C@@H](c2ccco2)N2CCCCC2)c(C)cc1Br 13137806 DMRZEGCIIFDDIK-SFHVURJKSA-N 451.430 5.094 0 40 JKAB CCOc1ccc(OCCSc2nnc(-c3cccs3)n2-c2cc(C)ccc2OC)cc1 13147711 YTYFTXUNBDUSMK-UHFFFAOYSA-N 467.616 5.883 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498092 VFSDPCXFEADYNO-SANMLTNESA-N 478.589 5.466 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4nc5c(s4)CCCC5)n12)CC[C@H](C)C3 13499818 AFCMFCZXEBDANQ-LBPRGKRZSA-N 498.703 5.092 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(OCC)ccc2[nH]c1=O 13500703 CITJRYWTXJCDDT-VWLOTQADSA-N 488.636 5.212 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500780 CAZYDABDOIONNB-AREMUKBSSA-N 482.588 5.008 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)C[C@H](C(C)(C)C)C2)C(=O)NC(N)=O 13526822 GKEQKDPPRLTCGW-FPDBOZERSA-N 491.613 5.186 0 40 JKAB CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(C1CCCCC1)C1CCCCC1 13564608 MFJLOVPPNKYZHH-UHFFFAOYSA-N 493.623 6.242 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641564 HYKAXZGAAKOWLM-UHFFFAOYSA-N 455.495 5.642 0 40 JKAB CN1CCc2nc3sc(C(=O)Nc4nc5ccccc5s4)c(N)c3c(-c3cccs3)c2C1 13739237 LIJFSODYQRNIGG-UHFFFAOYSA-N 477.640 5.457 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C)cc4C)[C@H]3C2=O)cc1 13806085 YLBGUIGLMBCHGJ-ZNZIZOMTSA-N 456.542 5.143 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c(C)c1 13810953 XIPBWSMXBRJSGS-VJBWXMMDSA-N 467.352 5.661 0 40 JKAB COc1ccc(OC)c([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)c1 13811212 KZUHWRCMBWUSEU-CLJLJLNGSA-N 498.608 5.886 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 14070054 UMEGXLOQKJLRBW-MAUKXSAKSA-N 450.589 5.322 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1sc2cc(Cl)ccc2c1Cl 14270376 VCEKFWYTCFILMZ-UHFFFAOYSA-N 466.198 6.347 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 14271226 OGLARUBHCXQXDR-UHFFFAOYSA-N 458.370 5.301 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)cc3n2)cc1 14272719 XFEGGYNAPPHVIZ-UHFFFAOYSA-N 455.345 5.859 0 40 JKAB CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 14274116 VKBPFQFJCHGULM-UHFFFAOYSA-N 497.831 7.037 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(NC(=O)Cc2ccccc2)cc1 14276130 XXSMLNABEWKUAQ-NTUHNPAUSA-N 484.408 5.701 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc(Cl)c(Cl)c1 14291035 VRLCTDUMCWFDAB-UHFFFAOYSA-N 474.819 6.221 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 14413528 UDISAAXLKZHMOG-UHFFFAOYSA-N 498.910 5.201 0 40 JKAB O=C(Cc1csc(-c2ccccn2)n1)Nc1nc(-c2cc(Cl)sc2Cl)cs1 14637614 QGXKFBRRUKMNRU-UHFFFAOYSA-N 453.401 5.878 0 40 JKAB Cc1ccc(CSc2nnc(NC(=O)c3cc(Br)ccc3Cl)s2)cc1 14696159 LGYXYECZHNCONT-UHFFFAOYSA-N 454.802 5.807 0 40 JKAB Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)Nc2nnc(C)s2)cc1 15108832 LOAWKEXWCRNVPD-UHFFFAOYSA-N 455.996 5.392 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)cc1 15355435 IKTJWBOINJAKTN-UHFFFAOYSA-N 474.586 5.608 0 40 JKAB O=C(c1ccc(Br)cc1)c1noc(-c2cccs2)c1S(=O)(=O)c1ccccc1 16491563 YUPLICGXSRSVDC-UHFFFAOYSA-N 474.357 5.229 0 40 JKAB biogenic O=C(Nc1cccc2ccccc12)N[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc2ccccc12 16544940 BZRKNFXSKFQTGQ-CLJLJLNGSA-N 452.558 6.247 0 40 JKAB CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 16637860 KXWDMNPRHKRGKB-FNOBGYSPSA-N 498.836 9.910 0 40 JKAB CCOc1cc(CNCc2ccc3c(c2)OCO3)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16688586 PLABGNVLEUJIKT-UHFFFAOYSA-N 494.802 6.643 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(C)cc3)no2)cc1Cl 16846622 NWUHQNYADDCBNR-UHFFFAOYSA-N 475.979 5.261 0 40 JKAB Cc1c(C(=O)c2ccc(Cl)cc2)oc2ccc(NC(=O)c3ccc(Br)cc3)cc12 16993219 LQKKIXMKHWOHRP-UHFFFAOYSA-N 468.734 6.640 0 40 JKAB biogenic C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 17245265 QIQQWPHGAGSEIP-SFHVURJKSA-N 474.586 5.045 0 40 JKAB CN(C)CCCNC(=O)/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1 19800539 FKSDWVVSRBAPMX-CJLVFECKSA-N 486.399 5.092 0 40 JKAB Clc1ccc2c(c1)C[C@H](N1CCN(CCOc3ccccc3)CC1)c1ccccc1S2 19802212 BSBCEHLRWDJUHZ-DEOSSOPVSA-N 451.035 5.785 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 19829009 SYKBYAZDMXNYCP-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)c(C)c1 20058995 IFDVUTIOPFEPOW-UHFFFAOYSA-N 453.258 5.404 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 20112784 CISBTYITTNOVLM-SFHVURJKSA-N 474.985 5.169 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(C)cc3C)cc2Cl)cc1 20450902 UAYKFIAFBCSOAK-SFHVURJKSA-N 456.995 5.557 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(OCCSc2ccccc2)cc1)c1ccccc1 20454753 DHACBBAGEQYHSD-NDEPHWFRSA-N 453.607 6.686 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1Cl 20528452 OQHATEVXSULUKT-UHFFFAOYSA-N 478.420 5.339 0 40 JKAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)ccc21 20767208 MUKVONDMDXWKPE-UHFFFAOYSA-N 495.815 6.041 0 40 JKAB COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1Cl 22073679 UQLRYVGXUIKEIJ-IHAPDJFTSA-N 474.472 7.276 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(C)cc2C)ccc1NC(=O)c1cc2ccccc2o1 22709568 FEKLXBASQFFDKX-UHFFFAOYSA-N 473.554 5.437 0 40 JKAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H](c1ccc(Cl)cc1)c1nccn1C 22749905 DHVPRKJHXNPHFA-GOSISDBHSA-N 457.386 5.678 0 40 JKAB CCOc1cc(/C=C2\SC(=S)N=C2O)cc(Cl)c1OCCOc1ccccc1OC 23424156 AAOGPMQRTLXOES-PDGQHHTCSA-N 465.980 5.534 0 40 JKAB NC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 27546906 RLHIIDSSTAEWOC-HSZRJFAPSA-N 450.325 5.172 0 40 JKAB COc1ccc(OC)c(-n2c(SCc3nc(-c4ccccc4)oc3C)nc3ccccc3c2=O)c1 32984829 QTFUEUWYUQSECZ-UHFFFAOYSA-N 485.565 5.659 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2cc(-c3ccccc3)sc2c1=O 33278156 VPFFHNPFSXWBTI-UHFFFAOYSA-N 473.982 5.668 0 40 JKAB CCn1c(SCc2nc(-c3ccccc3C)no2)nc2cc(-c3ccccc3)sc2c1=O 33278210 PAZKFDANLJEJRC-UHFFFAOYSA-N 460.584 5.796 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 34933503 AEPPWCHOJRJFPH-UXBLZVDNSA-N 471.727 6.099 0 40 JKAB O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 34933509 WHMPOPSZXKBFTJ-UXBLZVDNSA-N 482.279 5.354 0 40 JKAB Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Br)cc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 35147329 FHKDWBHFCRWWSY-HSZRJFAPSA-N 488.341 5.596 0 40 JKAB CCc1c(-c2ccc(OC)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OC)cc1 36611278 NMPXFFOORKVEFR-UHFFFAOYSA-N 453.369 7.093 0 40 JKAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1Cl 38754103 IJOUNBAJNBZWJS-UHFFFAOYSA-N 459.011 5.432 0 40 JKAB Brc1ccc(-c2csc3ncnc(Nc4cnn(C[C@H]5CCCO5)c4)c23)cc1 40139264 RFYKKPLZTNDWGO-MRXNPFEDSA-N 456.369 5.240 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)C3CCCCC3)cc2s1)Nc1ccccc1Cl 41078215 TYKGNGUCDMKRJZ-UHFFFAOYSA-N 460.024 6.199 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccccc1I 57315580 YKRVCQNAQZQLRS-ACCUITESSA-N 474.323 5.078 0 40 JKAB COc1ccccc1NC(=O)C1CCN(C(=O)Nc2ccc(C)cc2OCc2ccccc2)CC1 59358061 GNMHBMDMEXETMB-UHFFFAOYSA-N 473.573 5.465 0 40 JKAB O=C(NC1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1)c1cccnc1 62587513 DPMAAZKQWBELJU-UHFFFAOYSA-N 492.608 5.214 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)Nc1c(F)cccc1F 67207741 IHADVPLTGZRGQJ-UHFFFAOYSA-N 477.240 5.024 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2 67291208 CQKDLFKEFMTXKG-UHFFFAOYSA-N 487.581 5.028 0 40 JKAB Cc1cc(-n2c(SCC(=O)N(C)c3cccc(Cl)c3)nc3ccsc3c2=O)ccc1F 67673714 XVQHBAUSTYGKKZ-UHFFFAOYSA-N 473.982 5.303 0 40 JKAB O=C(c1nc(SCc2ccc(F)cc2)ncc1Cl)N(Cc1ccccc1)c1ccccn1 72414677 RKXHLQDTJRGDFB-UHFFFAOYSA-N 464.953 5.803 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)CC2 83925349 WUPKGAKUJDLKFP-LJFZDNNRSA-N 487.543 6.062 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)CSc3ncccn3)[C@@H](c3cccs3)C2=C(O)C1 102702939 AMVJGMJYOMCXQI-QHCPKHFHSA-N 476.627 6.123 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)C(c1nc3ccccc3s1)=C(c1ccccc1)N2 102937596 DUQAFSAJVFIVDN-AREMUKBSSA-N 486.600 7.509 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccccc1 106702839 KPZGVPBETLWPTQ-IWIPYMOSSA-N 494.012 6.863 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1CCOc1ccccc1 106759235 ULWWVKNOTGETMT-UQQQWYQISA-N 454.551 5.805 0 40 JKAB CCCC[Sn]1(CCCC)OC(=O)CCSC(C)(C)SCCC(=O)O1 195996007 PIFLELCTNJHMPR-UHFFFAOYSA-L 483.284 5.112 0 40 JKAB O=C(Nc1ccccc1F)c1ccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1 199408509 HCULPGTVUYSVCI-UHFFFAOYSA-N 498.992 6.128 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 216259737 RUZFNHNJIQRPRC-OAQYLSRUSA-N 467.056 5.414 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 222568813 YAISLYWUXXKMGT-JPYJTQIMSA-N 479.061 5.477 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222695948 OJAZZGCCKCXJLH-NDEPHWFRSA-N 491.075 5.993 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C)cc1 223176145 AOLBUNUBTUMERA-RBUKOAKNSA-N 459.428 5.022 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 223180179 UZBVFEUUOKBDRX-MHZLTWQESA-N 474.670 5.313 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1C[C@@H]1CCCO1 223301893 DXRIHTNRCXHWKH-USCONSEESA-N 473.429 5.331 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 223403799 BUJPFJDYALAYDG-FQEVSTJZSA-N 453.385 5.397 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 223403925 TXTAVHGPOSCXJR-FQEVSTJZSA-N 469.840 5.911 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223412162 YUMKRLUHBVHTEM-GOTSBHOMSA-N 475.643 5.127 0 40 JKAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccccc1Cl)c1ccccc1 223485674 LSYQSUARNZXRDD-XMMPIXPASA-N 452.957 5.521 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 223514884 YDZRKBCGHRAHQW-LJQANCHMSA-N 451.032 5.176 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223546952 VNWKAXCTAMMXKH-UHFFFAOYSA-N 485.609 5.123 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 223709335 CKICXYNMENWVKX-FIPFOOKPSA-N 474.620 5.540 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1 223873203 UGBPAYNFIQNUME-JWQCQUIFSA-N 457.555 5.623 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223875219 KBCZVZPKKNQMEU-BJKOFHAPSA-N 461.974 6.186 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC(C)(C)CC(C)(C)C)ccc2Cl)c1C 223962654 LNNWIESJPBSAIY-UHFFFAOYSA-N 451.032 5.702 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 223979104 WBUHLXYBTCYJSI-LJAQVGFWSA-N 486.656 5.941 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223979921 HDXKLAOHWCGSSS-SFHVURJKSA-N 493.500 6.260 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)cc1 223986105 TVELUXWRBOCSAW-KAYWLYCHSA-N 497.624 5.407 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1Cl 224032972 QRAMUIAVJYQRIS-LOSJGSFVSA-N 489.984 6.209 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2sccc2C)ccc1NC(=O)C(C)C 224078280 MARBOQPGGKXQDH-NHCUHLMSSA-N 450.633 5.532 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c1 224078463 MEYHBKQHWIQOBL-QFIPXVFZSA-N 452.664 5.055 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 224110415 DEFCCNZWSIQNPY-NDEPHWFRSA-N 456.630 5.321 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 224158469 KLKVINLIBWRXNO-RUZDIDTESA-N 460.643 5.334 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Br)cc3)o2)cc1 224215349 NYFQVBUBFJYVHZ-BJKOFHAPSA-N 490.426 6.590 0 40 JKAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1cccc2ccccc12 224299045 LEWNXUPKHUFMHW-UHFFFAOYSA-N 466.364 6.664 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n(-c2cccc(Cl)c2)c1C 224390540 WSPSPBXPBXJZES-IZZNHLLZSA-N 491.035 6.767 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2ccco2)N1c1ccc(Br)cc1 224491039 UFYFOHKYBDBAPE-FGZHOGPDSA-N 479.403 5.464 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1 224556664 OOHFREXABXYDGL-AREMUKBSSA-N 466.622 5.064 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C2CCCCC2)c1C 224564032 ATONBOAZKRIEDJ-CLJLJLNGSA-N 460.647 6.191 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224705008 PTLPMYDQDOUIOT-SFHVURJKSA-N 477.432 5.547 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 224750719 RGCNXPSWHKVCAM-KRWDZBQOSA-N 485.477 5.906 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224790165 MUHAAECYEFZPPZ-IBGZPJMESA-N 459.055 5.607 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 224868287 BIVRXNCOFITNSO-HHHXNRCGSA-N 491.031 5.418 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)ccc1F 224911000 HDFMPWMLAILVIJ-DNQXCXABSA-N 473.529 5.664 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)ccc1Br 224919318 VZTKLKMBBKOSSH-XZOQPEGZSA-N 490.430 5.515 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 224920968 DDHFYSWDOMGRLQ-LJQANCHMSA-N 491.459 6.019 0 40 JKAB COc1ccc(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)cc1Cl 224953378 OKUOVKZOOVWFAC-UHFFFAOYSA-N 483.749 6.685 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)cc1Cl 224973612 BVUVWGNGCHZEGC-RPWUZVMVSA-N 460.990 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 225268442 ZSPLVZMZGKKFGA-ROUUACIJSA-N 465.421 5.484 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 225304115 VOMPZRAGLHWPAH-NRFANRHFSA-N 469.840 5.913 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)cc(C)c1C 225345401 GTDYMGQAXJOBNG-AREMUKBSSA-N 480.649 5.256 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCSCc3ccccc3F)c2)cc1 225413701 AKJFOUKNWYGNQY-UHFFFAOYSA-N 480.674 6.574 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1 225596449 MOQJKKBIVKRWEJ-DEOSSOPVSA-N 467.034 5.127 0 40 JKAB COc1ccc2cc(S(=O)(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc2c1 225716471 ONPFQGGTOGNEAV-SFHVURJKSA-N 460.555 5.140 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 225717099 QXIVDUPMRXJOKM-KSFYIVLOSA-N 499.479 6.088 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225758384 HUMVMTYCPUAJHO-PMERELPUSA-N 484.684 5.902 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)ccc1O[C@H](C)CC 225780006 PIUFBJASTUUURL-MRXNPFEDSA-N 494.415 6.034 0 40 JKAB Cc1cc(NC(=S)NC2(CCc3ccccc3Cl)CCCC2)ccc1N1CCCC1=O 225869856 LSYCKBLKJMGMNJ-UHFFFAOYSA-N 456.055 6.007 0 40 JKAB O=C(c1ccc(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)cc1)N1CCCCC1 225870864 IPRYITYHQNGTPQ-UHFFFAOYSA-N 475.580 6.087 0 40 JKAB C[C@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCCCc2ccccc2)n1 225965720 BMRQOYARGRJRRR-FQEVSTJZSA-N 461.635 5.567 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)ccc1Cl 250436291 WVNTWKWDEUVFCF-STOJIQEYSA-N 486.999 6.675 0 40 JKAB COc1ccccc1-c1ccc(CN2C[C@@H](c3ccc(F)cc3)[C@@]3(CCCCC(=O)N3)C2)cc1 257200524 ADRKHOBKQZCXII-LITSAYRRSA-N 458.577 5.530 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CN3CC[C@@](O)(CC(C)C)[C@@H](Oc4ccc(F)cc4)C3)n2)cc1 257249929 JKHJSZQEKVUJJM-RPLLCQBOSA-N 497.636 5.127 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408649787 AHFNHALVSCGWGM-QGZVFWFLSA-N 468.380 6.278 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3)[C@H](C)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408659171 VSGJVYFYZVQTOH-SORVUCRQSA-N 487.383 5.043 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(OCc5ccccc5)cc4)c3)C(=O)[C@H]2C1 408684903 PTZIIBJSXJRWKR-UIOOFZCWSA-N 466.537 5.364 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4CC=C(C)C[C@H]4C3=O)cc2)cc1 408684913 PVRHZDGVKHVELV-DNQXCXABSA-N 474.557 5.132 0 40 JKAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 408925164 KMAKNZLPNWTSOV-UHFFFAOYSA-N 476.623 5.821 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)C2CCCCC2)cc1 409006244 ZKYXGNDWUQWEPA-UHFFFAOYSA-N 455.407 5.264 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O 409089448 NSQIXLZBAAYZRD-DTQASYIRSA-N 484.332 5.309 0 40 JKAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 409093637 AWYUUFWNDKGNIA-UHFFFAOYSA-N 454.905 5.541 0 40 JKAB Fc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccc(Cl)cc2)cc1 409105185 HFMSYAOWRCFXAZ-UHFFFAOYSA-N 464.780 7.326 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3F)c3ccccc23)C(=O)N1Cc1ccc(F)cc1 409122837 CGLJBPROORQBQV-MYYYXRDXSA-N 490.531 6.235 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1OC 409169793 RMNPGAZFEHNBHD-OJSPLJLUSA-N 468.575 5.164 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccccc2Br)cc1 409178099 IOUBEYHGXJFAHK-MHZLTWQESA-N 483.409 7.123 0 40 JKAB Clc1ccc(NCc2cc(Br)ccc2OCc2cccc3ccccc23)cc1 409183177 QKAXUNUBLJEUEC-UHFFFAOYSA-N 452.779 7.447 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409209026 FFKYPSACJICUCD-RQZCQDPDSA-N 482.341 5.185 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O 409231892 LQLCHJRLHLNDNY-WOJGMQOQSA-N 466.784 6.128 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC 409240641 LORMWZXPNXFKNG-UZPSYVQNSA-N 492.956 5.340 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O)Nc1cccc(F)c1 409242774 SZBQORGRUQLJGB-VXLYETTFSA-N 491.327 6.068 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Br)c1O[C@@H](C)CC 409244031 WNRHPOWRMZYSSJ-DORSJAEJSA-N 487.394 5.426 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 409375544 MJLKCFJFZPJTJJ-NRFANRHFSA-N 488.968 5.835 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)n1nc(Nc2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1 575442818 CMOCOCBOMJISAB-UHFFFAOYSA-N 492.193 7.672 0 40 JKAB CCc1ccc(OCC(=O)O)c(-c2cc(-c3ccccc3OC)n(Cc3ccccc3OC)n2)c1 585265108 VISPVABTZVCBHT-UHFFFAOYSA-N 472.541 5.308 0 40 JKAB CC(C)Oc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)COc4ccccc4)C[C@H]23)cc1 2037834552 PHWOJDMEJGAZLA-IDZRBWSNSA-N 484.640 5.369 0 40 JKAB CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)Nc3c(C)cccc3C)CC2=O)cc1 645911 RQUOKTXSBQJGAP-OAQYLSRUSA-N 455.558 5.110 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2ccccc2F)c1C 857110 HDMWRFYEJYHIEV-UHFFFAOYSA-N 460.914 5.530 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3)nnc2-c2ccccc2OC)cc1 882796 KGGHSILNBGUJEN-KRWDZBQOSA-N 460.559 5.071 0 40 JKAB in-vitro O=C(c1ccccc1Br)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2 1001088 QMJJBCOPGXYFES-XMMPIXPASA-N 475.342 5.447 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1371582 GMWACHHFMHQJCL-QHCPKHFHSA-N 467.013 5.317 0 40 JKAB CC(C)c1ccc(NS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 1382332 PKYBYRUHZHUCJQ-UHFFFAOYSA-N 470.900 6.470 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1)c1cccc(C(F)(F)F)c1 1400367 KJYHUNVRRRRTFR-UHFFFAOYSA-N 484.293 5.553 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NC3CCCCC3)sc2c1 1436645 KDFZSGMYXOGMIO-UHFFFAOYSA-N 455.605 5.098 0 40 JKAB Cc1cc2c(cc1C)N(C(=O)COc1ccc(Cl)cc1)C(C)(C)c1ssc(=S)c1-2 1810652 NWRLRGISPRWKQF-UHFFFAOYSA-N 462.061 7.137 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(c2ccc(Br)c(C)c2)C4)cc1 2125441 DMAFPNHVYWVKDH-UHFFFAOYSA-N 478.342 5.896 0 40 JKAB biogenic O=C(CSc1nc(SCC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3)c1ccccc1 2181004 BXIXPADDWXIFFP-UHFFFAOYSA-N 490.675 6.520 0 40 JKAB CCOC(=O)c1cnc(Nc2nc(C)c(C(=O)OCC)s2)nc1CSc1ccc(Cl)cc1 2204167 RRGWRINVTFCAOV-UHFFFAOYSA-N 493.010 5.284 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc(Br)c3)cc2s1)c1ccccc1 2351613 YMCSZLARIJKOED-UHFFFAOYSA-N 483.412 6.286 0 40 JKAB O=c1/c(=C\c2cccc3ccccc23)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 2376822 IBULEWIIQGPLNL-PQRKSKNISA-N 488.587 5.611 0 40 JKAB COc1ccc(OC)c([C@@H](Nc2ccccc2)[P@@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)c1 2398462 PWAITVJOGPNWHN-FOPBOCKXSA-N 482.561 6.157 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 2407116 VZRVEJKSKAMTOF-QHCPKHFHSA-N 490.581 5.722 0 40 JKAB Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1CCCc1ccccc1 2433613 WJKFRGVGAUBUEA-UHFFFAOYSA-N 476.989 5.286 0 40 JKAB Cc1ccc(-c2csc(/C=C3/S[C@H](C)C(=O)N3CC(=O)Nc3ccccc3F)n2)cc1 2645937 PISOBZRSKVVIEH-XHADFYDMSA-N 453.564 5.159 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCCc1ccc(Cl)cc1Cl 2646588 NZJYCTIHAUQILT-JOCHJYFZSA-N 475.803 5.867 0 40 JKAB COc1ccc(-n2c(SCCOc3ccccc3F)nnc2-c2ccccc2OC)cc1 2658119 HGXLMBCWWKCQGD-UHFFFAOYSA-N 451.523 5.262 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CN4C(=O)N[C@@]5(C[C@H](C)CC(C)(C)C5)C4=O)cc3)sc2c1 2660948 QKRSYDROEUTYBD-XGCWNURASA-N 490.629 5.347 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccc(Cl)cc3)nc1SCC(=O)Nc1ccccc1C)O2 2694427 ZAXJYWWEYMBDJY-UHFFFAOYSA-N 488.012 6.841 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3cc(Cl)cc(Cl)c3)n2)cc1OC 2733495 ZUIYHHKXSMRUSM-UHFFFAOYSA-N 485.367 6.548 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1c(C)nn(-c3ccccc3)c1Cl)Nc1ccccc1-2 2743056 GYXWDBSFZOPJHB-QHCPKHFHSA-N 493.036 6.472 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCCCC2 2744960 KQJMQJILLAKCPA-UHFFFAOYSA-N 472.994 6.453 0 40 JKAB COc1ccc2c(c1)[C@H]1NC(=S)N(c3cccc(C)c3)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(C)cc1C 2962920 LQISAZFPPRSLIO-OARDWFSCSA-N 487.625 5.420 0 40 JKAB O=C(CCCCC(=O)Nc1ccc2c(c1)oc1ccccc12)Nc1ccc2c(c1)oc1ccccc12 3184327 RBOOZRXRCBJFLL-UHFFFAOYSA-N 476.532 7.623 0 40 JKAB COc1ccc(-n2c(SCc3nc4ccccc4s3)nc3sc4c(c3c2=O)CCCC4)cc1 3246774 LYKFWPBSFLIGNI-UHFFFAOYSA-N 491.663 6.237 0 40 JKAB CCCCn1c(=O)c(CCC(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)nc2ccccc21 3308740 GHAFKUOBMDXMIP-OAHLLOKOSA-N 490.387 5.006 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)N(Cc3ccccc3)c3nc4c(C(C)C)cccc4s3)CC2=O)cc1 3348562 AUZVPYHNKSIJFY-JOCHJYFZSA-N 483.637 6.314 0 40 JKAB COc1cc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)ccc1OCc1c(C)noc1C 3398665 NDCXXAKJADPIDB-UHFFFAOYSA-N 471.485 5.533 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(-n4cccc4)cc3)c3cc(Cl)ccc32)cc1 4123145 QLEBQIOXYMBKPR-NDEPHWFRSA-N 470.956 5.447 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N(C(=O)N1CCC(c2ccccc2)CC1)c1ccccc1 5843324 KFGOANCXXKAFRH-UHFFFAOYSA-N 477.004 6.530 0 40 JKAB CCc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 6134884 MEDBGFLMISKMJI-UHFFFAOYSA-N 459.590 5.937 0 40 JKAB Cc1ccc(NC2=C(Sc3ccc(Cl)cc3)C(=O)N(Cc3ccccc3)C2=O)cc1O 6161577 AJNQYKJCNBUJRD-UHFFFAOYSA-N 450.947 5.339 0 40 JKAB CCC(=O)OC1=NN(c2ccc(Cl)cc2)/C(=C/C2=NCCc3cc(OC)c(OC)cc32)S1 8438076 ATDGNRPODQACBW-BKUYFWCQSA-N 471.966 5.021 0 40 JKAB O=C(c1cccc(COc2ccccc2Br)c1)N(Cc1ccccc1)Cc1ccccc1 8455804 JDDLSUMSQABWSM-UHFFFAOYSA-N 486.409 6.871 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3ccc(C)cc3o2)cc1Cl 8612214 SDIDKIVXKCMKPK-UHFFFAOYSA-N 487.895 5.993 0 40 JKAB CCCOc1ccc(C(=O)[C@H](CC[C@H](CNCC)C(=O)c2ccc(OCCC)cc2)CNCC)cc1 8691085 CKJMLCBLCIPXFD-CLJLJLNGSA-N 496.692 5.561 0 40 JKAB COc1ccc(OCCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1 8753345 GJEHCABOQWZQLO-JOCHJYFZSA-N 455.558 5.030 0 40 JKAB Cc1cccc(NC(=O)NCCS(=O)(=O)c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)c1 8808574 SPRVRHZNMHCRIG-UHFFFAOYSA-N 479.577 5.041 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)c2C(N)=O)C1 8832455 WFGNTBXICOBWFN-CQSZACIVSA-N 456.995 6.164 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2)CC1 8832533 BDPQVKSTMUJJKY-UHFFFAOYSA-N 463.622 5.201 0 40 JKAB CCCCOc1ccc(S(=O)(=O)N2CCS[C@H]2c2cc(Br)ccc2OC)cc1 8834509 IHXJVYZNDKEBSJ-FQEVSTJZSA-N 486.453 5.073 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)ccc1OCCC(C)C 8846273 RZLBRRZBIWJEQR-MHZLTWQESA-N 498.579 5.675 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)Cc3csc(SCc4ccc(Cl)cc4)n3)CC2)cc1 8854486 JITSPNRQIPAFLC-UHFFFAOYSA-N 486.062 5.183 0 40 JKAB FC(F)(F)c1cccc(-c2cc3ccccc3nc2Sc2c(Cl)cccc2Cl)c1 8855493 CANLFMFCKJIBIF-UHFFFAOYSA-N 450.312 8.379 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc(F)cc4F)nn3)s2)cc1 8875807 KRYGNPGUXIJHPF-UHFFFAOYSA-N 484.553 5.593 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)c1Cl 8900064 QVYWEXZFVIHCNF-UHFFFAOYSA-N 493.749 7.228 0 40 JKAB COc1ccc(Cl)c(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3)CC2=O)c1 8915819 MBWZLAOANMJCRD-GOSISDBHSA-N 461.949 5.298 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)o1 8965706 SHNXTJQBWBFIQN-MRXNPFEDSA-N 477.517 5.576 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)n1C 8966215 JGHUZDOTZNADSG-SFHVURJKSA-N 479.656 5.384 0 40 JKAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 9063695 OBOFCEUPJOKWOI-UHFFFAOYSA-N 494.010 5.302 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)cc1OCC 9168694 MOYGHCCWTFAWFD-UHFFFAOYSA-N 478.368 5.027 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2CCS[C@H]2c2ccccc2F)nnc1-c1cccnc1 9220313 ILYIUDGSSUPNBL-DEOSSOPVSA-N 491.617 5.143 0 40 JKAB COc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(F)c(F)c2F)cc1OC 9254624 XTRUIMPYHIKIRH-UHFFFAOYSA-N 476.476 5.104 0 40 JKAB CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl 9283377 LUBFTEMTLXAUIV-UHFFFAOYSA-N 497.331 5.228 0 40 JKAB CCc1ccc(-n2cc(-c3ccccc3)nc2SCC(=O)N(c2ccccc2)C(C)C)cc1 9404909 MDPJYTOVBMDXFY-UHFFFAOYSA-N 455.627 6.635 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C(=O)N(C)C)c3ccccc3)nnc2-c2ccc(OC)cc2)cc1 9465918 NVMSVBBXUPEGFB-DEOSSOPVSA-N 488.613 5.263 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1ccc(N2CCOCC2)cc1 9469509 OYPMKOSWNIDOAC-FQEVSTJZSA-N 497.624 5.162 0 40 JKAB COc1ccc(OC)c(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2cccc3ccccc23)c1 9524533 AKPQOJHPFWSHJX-OVXWJCGASA-N 495.535 5.284 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccncc1 9580440 VWHZKEOMBYWERG-UHFFFAOYSA-N 494.064 5.468 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H](c1ccc(N(C)C)cc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 9602039 RZGFIQUDMYCAKL-LJAQVGFWSA-N 468.685 8.023 0 40 JKAB Cc1ccc(-n2c(S[C@H](C(=O)NC3CC3)c3ccccc3)nnc2-c2cccnc2)c(C)c1 9646573 SPUDDHGKHCETBE-QHCPKHFHSA-N 455.587 5.058 0 40 JKAB CCCCCn1nc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c2ccccc2c1=O 9712147 JVRGSIFSHOEHLY-SFHVURJKSA-N 460.603 5.216 0 40 JKAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(NC(=O)c3cc4ccccc4o3)c2)c1 9716319 CURVRNABHFIFNU-UHFFFAOYSA-N 485.359 5.557 0 40 JKAB O=C(CSc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1)c1ccccc1 9762930 XZIHNNRNCMJQTR-UHFFFAOYSA-N 462.621 6.155 0 40 JKAB CCc1ccc(S(=O)(=O)c2cn(Cc3ccccc3Cl)c3cc(OC)c(OC)cc3c2=O)cc1 9859063 XSGATCBUKBVZLS-UHFFFAOYSA-N 498.000 5.116 0 40 JKAB O=C(O)c1cc(NCc2ccccc2OCc2ccc(Cl)cc2Cl)ccc1N1CCOCC1 9891856 QVOMZKFMUQVNAX-UHFFFAOYSA-N 487.383 5.719 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCCCC2)c2sccc23)cc1 9969226 UVVBABUNKAVQGL-UHFFFAOYSA-N 469.636 5.430 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc1Br 10120337 MJFRCRDSHXLDEN-UHFFFAOYSA-N 479.374 6.203 0 40 JKAB Clc1ccc([C@@H]2CC(c3ccccc3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 12564131 SWNVQZTVJAXNQE-MHZLTWQESA-N 495.413 7.959 0 40 JKAB CSc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)cc1 12600025 LMQFQMOSIWDOOI-UHFFFAOYSA-N 454.617 5.098 0 40 JKAB Cc1ccccc1CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl 12704182 COSJLTKELVQETN-UHFFFAOYSA-N 474.004 6.384 0 40 JKAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)cc2C)cc1 12712721 RAKXLLCTYXKFKX-LJAQVGFWSA-N 497.643 5.293 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)Cn1nc(-c2ccc(Br)cc2)[nH]c1=S 12787702 SLVINKTWNJGEIQ-GFCCVEGCSA-N 460.426 5.630 0 40 JKAB O=C(Nc1ccc2c(c1)CCC2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 12847013 PLZSNHMKRAWKRQ-LAUBAEHRSA-N 470.451 5.013 0 40 JKAB O=C(Cc1csc(-c2cccs2)n1)OCC(=O)c1ccc(NC(=O)c2ccccc2)cc1 12924044 TWSCTNUBQDVOLM-UHFFFAOYSA-N 462.552 5.093 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)[C@H]2CCCN(c3ncccn3)C2)c1 13020212 RELYRQHMEVBOLW-INIZCTEOSA-N 472.467 5.151 0 40 JKAB CCOc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1OC 13040268 FZCRRCPCVMVJDY-LJQANCHMSA-N 459.590 5.681 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 13064267 FJYRZPNMYSIZMX-RUZDIDTESA-N 478.641 5.314 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1)Nc1ccccc1-c1ccccc1 13113274 BJNOZAOQIFMMDA-UHFFFAOYSA-N 498.007 6.437 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 13498547 CBCLUHUBJXTYHF-SANMLTNESA-N 498.656 5.332 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2cc(CC)ccc2[nH]c1=O 13499248 OHAPSAZKOYNAIS-SANMLTNESA-N 488.636 5.719 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13679676 VUEMLHCAYKOOIS-SFHVURJKSA-N 469.434 5.297 0 40 JKAB COc1ccc([C@@H](O)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)cc1 13775610 IEEDKELFULDVCX-FLAUHNRRSA-N 459.567 5.833 0 40 JKAB COc1ccc(N2N=C(C(C)=O)S[C@]23C=CC(c2ccc(C(C)C)cc2)=NN3c2ccccc2)cc1 13802193 KCPNCSDYQARJRN-LJAQVGFWSA-N 496.636 6.409 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)s1 13967034 JEYMBRJNAQXPBX-UHFFFAOYSA-N 454.555 5.322 0 40 JKAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)S(C)(=O)=O)c1 14153568 OPDJVBQNNNZZOM-UDOMRMFTSA-N 480.674 5.636 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 14155147 QLHRQMQHDXDNJT-UHFFFAOYSA-N 484.593 5.401 0 40 JKAB COc1cc(NC(=O)c2cccc3c(Cl)cccc23)ccc1-c1cc2ccccc2oc1=O 14273196 JENWBEMLJIYFAG-UHFFFAOYSA-N 455.897 6.528 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(N[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1 14357292 ZAGBQUPWYLWUFK-GFCCVEGCSA-N 478.829 5.116 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)c2cccc3ccccc23)c1 14404980 PMYFJIDWLQBNLF-UHFFFAOYSA-N 460.537 6.147 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(Br)c(C(C)C)cc3-c3[nH]c4ccccc4c3[C@@H]12 15021830 GEBHRPDLIGCDSK-IEUSDUHPSA-N 480.446 7.439 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCC(C)CC3)sc3c2CC[C@H](C)C3)cc1 15946827 HYBVIDCOUYCZQN-SFHVURJKSA-N 469.651 5.194 0 40 JKAB COc1ccc(C(=O)Oc2ccc([C@H]3N=C(O)c4c(sc5c4CC[C@@H](C)C5)N3)cc2OC)cc1 15947862 VVTPZFGLPVEKBM-FATZIPQQSA-N 478.570 5.538 0 40 JKAB COc1ccc([C@H]2CC3=NC(=O)C[C@H](C(=O)Nc4cccc(C(F)(F)F)c4)C3=C(O)C2)cc1 16996247 RUGIORJCLGVIQX-KSSFIOAISA-N 458.436 5.030 0 40 JKAB CCc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccc(Cl)cc2)cc1 17949432 CCRBIZSKZBENKO-HDICACEKSA-N 469.054 6.032 0 40 JKAB O=C(NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)OCc1ccc(Cl)cc1Cl 18088787 NLRHSSZMRWGNMW-MYNGYRLFSA-N 493.346 5.027 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 19798976 DYZBMYDWVIJHMS-NZQKXSOJSA-N 467.750 5.855 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c1 19931484 RKQRWUGFOFEJSQ-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB C[C@@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 20010654 IKDAERBBBFJGCY-QGZVFWFLSA-N 477.413 5.062 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(CN2CCCc3ccccc32)cc1 20044216 JJNDORWKVRURRT-UHFFFAOYSA-N 478.661 7.492 0 40 JKAB COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(=O)CSc1ccc(Cl)cc1 20611396 CJFWLVXZZNPIRA-UHFFFAOYSA-N 460.342 5.936 0 40 JKAB O=c1cc(CSc2ccccn2)nc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)[nH]1 20634916 KAJHZKMHYPWQDF-UHFFFAOYSA-N 472.961 5.464 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1OC 20979356 KUNCRUSQXZEXGF-UHFFFAOYSA-N 453.292 5.527 0 40 JKAB Cc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)cc1Cl 21352461 HZTAANQWXHVHIQ-CQSZACIVSA-N 458.027 5.669 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccccc5)CC4)ncnc32)cc1 21796518 YKYUCFFNZVNNKH-UHFFFAOYSA-N 489.579 5.059 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 22704987 JSIKYHUXEPUCIA-HNNXBMFYSA-N 468.962 5.718 0 40 JKAB C[C@H]1CCC[C@H](NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)[C@@H]1C 23956174 LCDFURMWZBNWHD-DAYGRLMNSA-N 456.995 5.714 0 40 JKAB O=c1c2ccccc2c(-c2cccs2)nn1C[C@H](O)Cn1c2ccccc2c2ccccc21 25233678 DDHJIHSCQRNGKK-GOSISDBHSA-N 451.551 5.294 0 40 JKAB O=C(NC[C@H](c1ccc(Br)cc1)c1c[nH]c2ccccc12)c1cc2ccccc2oc1=O 27744688 IDUUZKIYTSSVFU-OAQYLSRUSA-N 487.353 5.599 0 40 JKAB Cc1cc2oc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCCC3)cc(=O)c2cc1Cl 28289091 AXFDWPGKAZEJEG-QFIPXVFZSA-N 467.009 5.619 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2cc(C)ccc2C(C)C)CC1=O 31903507 LMIQTYZKQJUQNV-JOCHJYFZSA-N 483.612 6.076 0 40 JKAB CCCCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nc2sc(C)c(C)c2c1=O 32910411 AAQNDHUXPAGLJE-UHFFFAOYSA-N 482.656 5.390 0 40 JKAB CCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c(-c3ccccc3)cn(C)c2c1=O 33114458 FZXUHNQDOWCTHP-UHFFFAOYSA-N 497.020 5.205 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(C)cc3C)C(=S)N=C2O)cc1OC 33562147 LFUGMTUAQOCNKI-ZXMBATIKSA-N 472.994 5.814 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)Cc1ccccc1 33622347 BFPMJSYOZURLSX-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB CCCCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c(C)c2c1 38486952 FNOWANYEHGZHKR-UHFFFAOYSA-N 499.589 5.286 0 40 JKAB CCn1c(CNC(=O)[C@](C)(Cc2nc3ccccc3s2)c2ccccc2)nc2ccccc21 49581048 RGODQIHQSKWXGL-HHHXNRCGSA-N 454.599 5.483 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3ccsc3c2=O)c1 57488171 LRDJOIDQSZHCAU-UHFFFAOYSA-N 461.612 5.136 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1 57489030 FARZLQIUFXQZBS-UHFFFAOYSA-N 455.630 5.055 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)ccc1NC(=O)c1cc2ccccc2o1 59057538 QPSIQDHDOLBAAO-DTQAZKPQSA-N 478.504 6.606 0 40 JKAB COc1ccc(OC)c(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccc(C)cn2)c1 67294784 YIROASGINRNOHX-PNHLSOANSA-N 494.345 5.401 0 40 JKAB C[C@H](C(=O)OC[C@H](C)c1ccc(-c2ccccc2)c(F)c1)c1ccc(-c2ccccc2)c(F)c1 68605500 LGFXUQRYSFMSGQ-SFTDATJTSA-N 456.532 7.749 0 40 JKAB O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccccc1 95532148 WVSSRUDJYABJLP-HSZRJFAPSA-N 499.954 5.391 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cs1 96767675 HSUOSLJOFXTKHO-AQTBWJFISA-N 477.611 6.460 0 40 JKAB COc1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@@H]3c2cccc(Cl)c2Cl)cc1 101461775 KOPDQTWRCFBCAO-QFIPXVFZSA-N 451.313 5.260 0 40 JKAB CC1=C(CC(=O)NCCc2ccc(O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 101464899 AORQSQHWNJARJU-YGGYQYFSSA-N 475.585 5.345 0 40 JKAB O=C(NCCc1ccccc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccc2)[C@H]2C=CC=CN12 101509344 UXDMYZYPIWJCGG-UNFRKHOWSA-N 483.011 5.418 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C(=O)N1c1cccc2ccccc12 102738726 BKYIARLKJGAZHF-CCDWMCETSA-N 489.358 6.198 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 110498576 CAXXVHLIZSJIPE-MLMJKCOGSA-N 459.011 5.095 0 40 JKAB Cc1ccc[n+]([C@@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)c1 118926010 WUUGVSCLGPFUAG-WUQYGKSGSA-N 462.786 8.865 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 216438247 VZZPJXUPRGNDJI-UHFFFAOYSA-N 492.685 5.722 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl 223192136 GACAGKYCZLLJGD-IRXDYDNUSA-N 479.846 5.367 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 223313093 AOOFJCUROAGVCD-NRFANRHFSA-N 451.394 5.014 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 223461364 QJMCNPPAAOJCFW-ABYGYWHVSA-N 486.656 5.709 0 40 JKAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223485971 RZCXRADNEOIUQS-XMMPIXPASA-N 487.402 6.175 0 40 JKAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223500458 BTZIPWLCTNJDMF-HHHXNRCGSA-N 490.962 5.701 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccncc1 223507600 FWHZKPKFVFVGRB-DHIUTWEWSA-N 490.430 5.203 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 223564340 ZRWGFIZBJRTXNO-IBGZPJMESA-N 451.032 5.176 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 223583013 BFCJNJNGKVVZPC-OAQYLSRUSA-N 465.421 5.403 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2=CCCCC2)c2cc(Cl)cc(Cl)c2)cc1 223587728 GUWAELALINUXGT-UHFFFAOYSA-N 467.418 5.114 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 223685150 RCSONUVORCABBC-DEOSSOPVSA-N 499.438 5.457 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 224110938 ITQTUQUEKHTTGH-SANMLTNESA-N 479.020 5.194 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(Cl)cc1 224242665 JPSIRWCRILBHHL-HSZRJFAPSA-N 459.055 5.607 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)c1 224248623 LYMHQEJCYPRXSG-ZEQRLZLVSA-N 455.539 5.525 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)cc1 224264104 TUYLFJQPSRTSDI-CLJLJLNGSA-N 471.651 6.928 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224480617 DVYLVSLLBVANQB-KRWDZBQOSA-N 497.488 5.425 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 224530789 FWEKODZXFRIGAB-XMMPIXPASA-N 489.081 5.697 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1 224666177 PTUGADCHLFSYIS-WDYNHAJCSA-N 494.664 7.276 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224765167 YPSFECPXENMHSY-DEOSSOPVSA-N 456.602 5.082 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 224846864 QXXPTEFWTDWYJS-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224927975 CANKJTIVPLYOLU-AREMUKBSSA-N 479.020 5.192 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc2)cc1 224973685 FECWDHUYLKUGQG-UHFFFAOYSA-N 472.566 5.344 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224975813 POXLQYSJRFJPEK-QGZVFWFLSA-N 479.448 5.613 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225037419 RVUKPWZRDFRWFJ-INIZCTEOSA-N 483.461 5.179 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1C 225053399 XLIQRPBAFZFCNU-VSGBNLITSA-N 481.669 5.964 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(CC)cc1 225334788 YVLSCWDOJHLGRK-LJAQVGFWSA-N 486.656 5.493 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1 225354166 HMXVYAGTPXDFLA-IZZNHLLZSA-N 455.583 6.306 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 225432919 DDWKQROQNDJMAF-SANMLTNESA-N 479.020 5.275 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1OCC 225522305 TZDWPSYBQYZGIB-LFTLAFEGSA-N 464.587 5.194 0 40 JKAB Cc1cccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccc(Cl)cc3)n2)c1 225533088 QNCPXQYUQFXAQY-UHFFFAOYSA-N 474.973 5.749 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225558894 FTFUCRZQJLXRFQ-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB Cc1cccc(C2(C(=O)Nc3ccc(OCCCN4CCC[C@@H](C)C4)cc3)CCOCC2)c1 225567238 OPRCEEGDDHBDSO-HSZRJFAPSA-N 450.623 5.183 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 225587631 MNGQVVGCIGUGEJ-XXBNENTESA-N 461.071 5.604 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225587770 HAJDVSBGPZHWBR-YKSBVNFPSA-N 475.098 5.912 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 225613154 ZXDWABMMEUAXDO-ZDUSSCGKSA-N 459.776 5.270 0 40 JKAB CC(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c1 225699669 VKGHBLQJBAJKAB-SXOMAYOGSA-N 483.641 5.619 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2n1Cc1ccccc1 225738989 BRIUELUMXUIELH-UHFFFAOYSA-N 488.590 5.704 0 40 JKAB Cc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981400 DRQCLFHTRAHJRC-UHFFFAOYSA-N 453.011 6.029 0 40 JKAB O=C([C@H]1CCCO1)N1N=C(c2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)C[C@@H]1c1ccco1 226782422 LIZXEWPLYILQCO-FYYLOGMGSA-N 487.943 5.298 0 40 JKAB C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SC[C@H](O)c1ccccc1 245237548 MZFWZNQBKZTBII-JQXAWIDASA-N 467.610 5.819 0 40 JKAB C[C@H](Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)C(=O)N1[C@H](C)CCC[C@H]1C 245283723 OLAQWNMWPWXITQ-UPJWGTAASA-N 460.547 5.450 0 40 JKAB CCOc1ccc2nc(O)c([C@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@H]3C)cc2c1 253498155 JHYIBKYRTCCYJU-WXTAPIANSA-N 484.604 5.371 0 40 JKAB CC(=O)c1c(Nc2ccc(S(N)(=O)=O)cc2)nc2cc(Cl)ccc2c1-c1ccccc1 256028097 SVEUSWROWSZACR-UHFFFAOYSA-N 451.935 5.149 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccc3[nH]ncc3c1)C2)C1(c2ccc(Cl)cc2)CCOCC1 257330843 XQGQYFKWRZDOFV-ZEQRLZLVSA-N 464.009 5.277 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408529573 ILKAMUZDBNOKHD-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 408609073 NRTRXGXLVWNTTG-UHFFFAOYSA-N 497.781 6.733 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCc2ccc(Br)cc2)c(Cl)c1 408610980 PIDYLPFPZQSJSI-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc54)o3)cc2)cc1 408616501 GXDDCHOIAULRDZ-UHFFFAOYSA-N 456.523 5.948 0 40 JKAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1C 408643079 FMFLZQUXCGXAOG-NQKDMWHGSA-N 499.394 5.048 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(Cl)cc3)n2)c(C)c1 408693651 BMBNZINRYPPJIT-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408694006 GZQRSIMDVWUZJI-UHFFFAOYSA-N 457.292 5.641 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccccc3C)n2)cc1 408696118 WJIVTZOJGDKEBT-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4Cl)cc3)oc12 408703271 QLMXXYMXLOUYEI-UHFFFAOYSA-N 491.352 5.801 0 40 JKAB Cc1cccc(C)c1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704309 LQVGCEXVMNJJOW-RUZDIDTESA-N 450.991 5.983 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(OC)cc1 408765495 XVVSOOKJYNKYJB-BKUYFWCQSA-N 477.900 5.311 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(I)o2)C1=O 408819529 XOWSRFXVHMIOMU-OIZPTJBSSA-N 493.390 5.938 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3cccc(F)c3)c(Cl)c2)C(=O)N1Cc1ccc(Cl)cc1 408865824 FVOOZMXNDDWDCK-UUYOSTAYSA-N 488.367 6.948 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(Cl)c1OCC 408928890 FRYKMWNIPDRJNC-UDWIEESQSA-N 488.993 5.429 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 409003969 MWRQQOXIOGTKPL-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB C[C@H](NC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 409006646 QNOKMEKFVKWOMI-INIZCTEOSA-N 495.403 5.201 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)ccc1OCc1ccc2ccccc2c1 409011024 FKZZBQVICDXASA-OAKZWBAKSA-N 461.583 6.652 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)Cc2ccccc2Cl)cc1 409067544 YUBSCPVKVRANKL-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(C)n1-c1ccc(C)cc1 409096879 FFDOOQIKSJKGQP-UHFFFAOYSA-N 459.413 5.248 0 40 JKAB CCOc1ccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2Cl)cc1 409118468 QLCPHFIEJJUMCR-UHFFFAOYSA-N 471.211 7.890 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CCCOc4ccccc4C)c4ccccc34)C2=O)cc1 409143879 ODKMVMZZNUBWHE-IMRQLAEWSA-N 482.605 6.968 0 40 JKAB O=C(CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F 409173037 KUMWMEOTRIWPLJ-DEOSSOPVSA-N 489.877 6.245 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409272945 UMILBIOEYWSPGX-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB CCOc1ccc(NC(=O)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1 409337314 SKHWMRJQUFXLII-UHFFFAOYSA-N 472.595 7.130 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cc(Cl)ccc2C)n1CC 409348062 OPXVXRCREHPUTB-UHFFFAOYSA-N 475.014 5.277 0 40 JKAB Cc1cc(OC[C@@]2(O)CCCN(Cc3ccc(OCCCn4ccnc4C)cc3)C2)cc(C)c1Cl 585274779 ZLLUKRPKSHCFOH-MUUNZHRXSA-N 498.067 5.337 0 40 JKAB Cc1nc(Nc2nc(C)c(C)s2)cc([C@H]2CCCCN2C(=O)/C=C/c2csc(C)n2)n1 585291818 SZIKHQHYRGVVBV-CSHXORCISA-N 454.625 5.134 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCCC[C@@H]3c3ncc(Cc4ccc(F)cc4)o3)on2)c1 1848353315 ZVRDLJQHECFOQL-HSZRJFAPSA-N 461.493 5.436 0 40 JKAB CN(C(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1)C1CCCCC1 845204 JMRAHKCEOXIMHH-UHFFFAOYSA-N 481.316 5.582 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1 850295 GLNYZAZSVVSYDC-NTCAYCPXSA-N 454.917 6.294 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCCC1 866802 OLMYRBNIZDKDSC-STQMWFEESA-N 477.712 5.195 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 890783 UJIPLHKOIKLVEW-UHFFFAOYSA-N 455.864 5.994 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nnc(COc4ccccc4F)s3)cc12 897802 BSYVTZOKJJQDII-UHFFFAOYSA-N 465.535 5.217 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2cccc(Cl)c2)N2CCOCC2)cc1 1236166 DYVLLKLRGUHDLM-QHCPKHFHSA-N 471.022 5.701 0 40 JKAB Cc1ccccc1-n1ncc2c(SCC(=O)N(C)c3nc(-c4ccccc4)cs3)ncnc21 1346336 QJYLEKCCMYZRGN-UHFFFAOYSA-N 472.599 5.003 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2cccs2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 1353982 JQMPGYQKGLIDAO-RUZDIDTESA-N 494.613 5.591 0 40 JKAB CCCCCCc1cc2c(=O)c(-c3ccc(Cl)cc3)coc2cc1OC(=O)c1cccc(C)c1 1771675 WJRIKLFRUJOCNJ-UHFFFAOYSA-N 474.984 7.764 0 40 JKAB biogenic CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)c3)nc2c1 1868109 CTVDMYFVDNZWFX-PXUDHTSWSA-N 495.406 7.976 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccc(F)cc1 2247889 YNIATFNKXZHLPP-DHIUTWEWSA-N 494.954 6.492 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc2-c2ccccn2)cc1 2353660 WNHLGQFQVDKGOK-UHFFFAOYSA-N 494.418 5.439 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)s1 2422720 UDFCRVXSSXZTBA-LJQANCHMSA-N 486.380 5.900 0 40 JKAB COc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccc(C)cc2)cc1 2444614 ADAHHVCUETYQFJ-UHFFFAOYSA-N 456.398 6.850 0 40 JKAB O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(C(F)(F)F)c1 2505588 YOGSOMNKKBEWAJ-JOCHJYFZSA-N 455.432 5.760 0 40 JKAB CCN1C(=O)c2cccc3c(NC(=O)c4ccccc4OCc4ccc(Cl)cc4Cl)ccc1c23 2631714 YCAYZGNLSVPJBJ-UHFFFAOYSA-N 491.374 6.958 0 40 JKAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1)CCCC2 2640014 IUXAHDDNBXIXIE-UHFFFAOYSA-N 480.611 5.532 0 40 JKAB CCN(C(=O)CSc1nc(-c2ccccc2Br)n[nH]1)c1cccc2ccccc12 2654705 JVHLDYDLTIFUQD-UHFFFAOYSA-N 467.392 5.533 0 40 JKAB CCOC(=O)C1CCN([C@@H](c2ccccc2Cl)c2c(NC(C)=O)sc3c2CCCC3)CC1 2700652 WZRZFGMAILUCHK-QHCPKHFHSA-N 475.054 5.603 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OCC 2703503 UWXWRTTXRSYBDR-DEOSSOPVSA-N 456.498 5.125 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)ccc1OCc1ccccc1Cl 2742224 HVQGHEBHSKWECT-BKUYFWCQSA-N 451.881 5.801 0 40 JKAB COc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)cc1Cl 3012688 BNEBEJYSMMVEEQ-HKUYNNGSSA-N 464.875 5.766 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccc2ccccc2c1 3267391 OCXBIBMGEXHNFJ-UHFFFAOYSA-N 482.630 6.454 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)cc1 3297668 BPBVHQSQTZUABJ-UHFFFAOYSA-N 479.955 7.031 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 3329043 ULYNFQWCTKFYST-UHFFFAOYSA-N 477.810 5.204 0 40 JKAB Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1ncc(Cl)cc1Cl 3355226 ODFAYZQZGRBUPF-UHFFFAOYSA-N 497.458 5.150 0 40 JKAB COc1cc2c(cc1NC(=O)c1ccc(Cl)c(NC(=O)c3cccs3)c1)oc1ccccc12 3369128 AWMLUOQVKSQYNB-UHFFFAOYSA-N 476.941 6.814 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)Nc1cc(Cl)ccc1Cl 3535645 JSNWBMIKTGHYHR-HIFRSBDPSA-N 478.401 5.002 0 40 JKAB CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)n1Cc1ccccc1)N(C)C 3552226 GLQYAJWGCYXPBL-FOIQADDNSA-N 492.476 5.765 0 40 JKAB CCCCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1 3652418 OXPVFABIWUJXCH-XMMPIXPASA-N 464.587 5.259 0 40 JKAB Cc1cccc(C)c1NC(=O)C1(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)CCCCC1 4016944 JUEXJHPMUZTPHN-UHFFFAOYSA-N 477.608 6.590 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccc(C(C)=O)cc4)c(N)c23)cc1 6074161 HLPOEVMJKZQAIY-UHFFFAOYSA-N 493.588 6.676 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1 6289399 CHHLAABFJAOCNN-UHFFFAOYSA-N 469.591 6.252 0 40 JKAB CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)N(c1ccccc1)c1ccccc1 6878517 TYLUXDGVITUNJN-IBGZPJMESA-N 492.048 6.409 0 40 JKAB O=C(Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCC2)c1cccc(Br)c1 8445650 LPVCWXBKEACTIV-UHFFFAOYSA-N 491.410 6.657 0 40 JKAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1 8594245 WGRBNYIZCXNSIQ-UHFFFAOYSA-N 477.511 5.102 0 40 JKAB CCCn1c(SCc2nc(-c3ccccc3OCC)no2)nnc1-c1ccc(Cl)cc1 8612713 UKPUMJLBBGVBGJ-UHFFFAOYSA-N 455.971 5.750 0 40 JKAB COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2nc(C)c(C(C)=O)s2)cc1OC 8694361 ZFMBJXOLKNFYHI-LJQANCHMSA-N 455.967 5.680 0 40 JKAB O=C1Nc2ccc(Cl)cc2[C@@]12Oc1ccc(Cl)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 8798540 MRORKHNLSAXGAC-NZQKXSOJSA-N 454.288 5.481 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c(OC)cc1Cl 8832251 KFFJAXKFBDUPBW-VMPITWQZSA-N 452.721 6.576 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8835749 WKFQCYOEPXDSOW-UHFFFAOYSA-N 474.413 6.371 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)c1ccc(Br)cc1 8862356 XQDCYFORROSYAL-CYBMUJFWSA-N 492.826 5.971 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCC2)cc1 8916984 JTYDAELQQFQSRD-HXUWFJFHSA-N 457.368 5.079 0 40 JKAB CCCNC(=O)[C@@H](C)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12 9095160 KPXJDTYMIFBMJD-WINIVTDRSA-N 451.570 5.603 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccco1 9095959 FECLGNQKROCNFB-UHFFFAOYSA-N 458.893 5.597 0 40 JKAB Oc1cc(OCc2ccccc2Cl)ccc1-c1ncncc1-c1ccc(Br)cc1 9129331 WDZATWLWNMRMOD-UHFFFAOYSA-N 467.750 6.511 0 40 JKAB biogenic Cc1ccc(Cl)cc1N1CCN(c2nc3ccc(C(=O)c4ccccc4)cc3n3c(C)nnc23)CC1 9224691 RMAHSRFMFYEWNZ-UHFFFAOYSA-N 497.002 5.105 0 40 JKAB C[C@H](c1ccccc1)N(CC[C@H](Cc1ccccc1)[C@@H]1CCOC(C)(C)C1)C(=O)c1ccco1 9242965 OGCVPMGFIMELPP-XSBVVTFOSA-N 459.630 6.937 0 40 JKAB CC(C)[C@H]1C[C@@](CCNC(=O)N2c3ccccc3Sc3ccccc32)(c2ccccc2)CCO1 9331261 JOGHRHDOWPDCGV-IRPSRAIASA-N 472.654 7.162 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@@H](C)c2ccccc2)c1 9355584 GWEQRLFZIVRXIT-WRGVRERRSA-N 458.561 7.150 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)o1)N1c2ccccc2SC[C@H]1c1ccccc1 9464415 FSVPUDJYDJOVKU-FQEVSTJZSA-N 463.559 5.848 0 40 JKAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2cc(-c3ccncc3)nc3ccccc23)c1C 9468487 KAVPJXISZDNQCM-QHCPKHFHSA-N 494.595 5.174 0 40 JKAB CCOc1cc(N[C@@H](C)C(=O)c2c[nH]c3ccccc23)c(OCC)cc1NC(=O)c1ccccc1 9469542 KAIHCAZGSGFGGP-SFHVURJKSA-N 471.557 5.901 0 40 JKAB C[C@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cc1Cl 9470302 ILECBBNMGRUKIC-HNNXBMFYSA-N 476.433 5.289 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)s1 9491403 ODKKULJGHSVORY-UHFFFAOYSA-N 473.580 5.284 0 40 JKAB CC[C@H](C)N(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 9494992 YZMAZZZZJMQYRE-NRFANRHFSA-N 456.652 5.038 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)c1 9495026 GQQKOVUWRNUULZ-UHFFFAOYSA-N 470.570 5.337 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc4c(c3)OCO4)oc3ccccc23)cc1 9518460 UOUOUSMTGRXADR-UHFFFAOYSA-N 456.498 5.964 0 40 JKAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2ccc(-c3ccccc3)cc2)c2cccs2)cc1 9569324 FYINHVRZTQDORS-RUZDIDTESA-N 477.607 5.369 0 40 JKAB CCOc1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)cc1 9578055 NHAWQMKMZIARKJ-UHFFFAOYSA-N 468.629 5.767 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccccc3F)o2)cc1 9799119 NWLNQUKNOPIFDP-UHFFFAOYSA-N 455.536 5.271 0 40 JKAB CCN(CC)Cc1nc(SCc2cc(=O)n3c4c(sc3n2)CCCC4)c2c(C)c(C)sc2n1 9960079 XIJUJUZOWDHARM-UHFFFAOYSA-N 499.731 5.390 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 10111804 WLAVTNNCNPXMQX-OAQYLSRUSA-N 464.631 5.365 0 40 JKAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccccc3)nc12 10218447 OYLGSCOCGRZFJJ-UHFFFAOYSA-N 464.612 5.392 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(C(F)(F)F)cc4)cc3C[C@@H]2C)cc1 10326844 YMLVKZCGQLUIAX-INIZCTEOSA-N 474.504 5.406 0 40 JKAB Cc1cc(C(=O)Nc2ccc(Br)cc2Br)c2cnn(C(C)C)c2n1 10958348 YOFGVFCIOJMDOX-UHFFFAOYSA-N 452.150 5.098 0 40 JKAB COc1cc(C(=O)Nc2c(-c3cc(=O)oc4cc(C)ccc34)oc3ccccc23)cc(OC)c1OC 11866359 VTKYFQLBOVUYNM-UHFFFAOYSA-N 485.492 5.793 0 40 JKAB biogenic C/C=C/Cn1c(-c2ccc(OC(=O)c3ccccc3)cc2)cs/c1=N\S(=O)(=O)c1cccs1 12042583 NWGHOZHLPLAXDQ-UTRFPISYSA-N 496.635 5.363 0 40 JKAB CCc1ccc(-c2nc(CSc3nnc4n(CCCOC)c(=O)c5ccccc5n34)cs2)cc1 12046590 CKSRICXUKDJUJZ-UHFFFAOYSA-N 491.642 5.059 0 40 JKAB Cc1oc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)Nc1ccccc1C(=O)Nc1cccnc1 12372392 UCQPWNQOQRADFT-UHFFFAOYSA-N 455.558 5.955 0 40 JKAB CC[C@H](NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2 12418761 XCXPPUMRGHYOCI-QOHNVZPGSA-N 485.477 5.159 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2ccco2)c1 12479143 XYKDCCRVYHGAJD-VWLOTQADSA-N 464.537 5.260 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1ccsc1 12483159 RKGRVSVPDGAAIH-HHHXNRCGSA-N 490.625 5.238 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC[C@H]2CCCO2)cc1 12508533 DKUJHEBBFPVWBH-LJQANCHMSA-N 498.626 5.019 0 40 JKAB CCNc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cccc4cccc(c34)C2=O)cc1 12524128 WAFBFZISZAGXGH-RUZDIDTESA-N 463.537 5.118 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)NCCc3cccs3)nnc2-c2ccccc2F)cc1 12536839 PNIHONMGVIVYJR-QGZVFWFLSA-N 466.607 5.283 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC[C@@H](O)CNC2CCN(Cc3ccccc3)CC2)cc1 12537760 SBGMRNAVKRJHLG-NDEPHWFRSA-N 458.646 5.006 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCCC3)nc3sc4c(c3c2=O)CCCC4)cc1Cl 12617774 DBJHCBZSINRKIV-UHFFFAOYSA-N 474.051 5.002 0 40 JKAB CCOC(=O)[C@@H]1CCCN(Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3C(C)C)c2=S)C1 12623137 SABHIWJIPQDJHD-HXUWFJFHSA-N 499.080 6.080 0 40 JKAB C[C@]12C(=O)N(CCc3ccccc3)CC(=O)N1C[C@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 12869417 JCXRQVZIUBGBLZ-MNNSJKJDSA-N 483.999 5.096 0 40 JKAB biogenic O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1ccnn1Cc1ccc(C(F)(F)F)cc1 12939005 ZDIKSJCSZGFQIS-UHFFFAOYSA-N 460.456 5.394 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc2ccccc12 13032475 LVBMJCUTVAEIKL-HHHXNRCGSA-N 495.583 5.257 0 40 JKAB CCc1cc(=O)oc2cc(Oc3nc(CN4CCC(C)CC4)nc4sc5c(c34)CCC5)ccc12 13041852 YQUBGQOKOJXFDG-UHFFFAOYSA-N 475.614 5.873 0 40 JKAB CCc1ccc(-c2noc(CSc3nnc(-c4ccc(Cl)cc4)n3CCOC)n2)cc1 13114920 UBAJIOZNGIZMKG-UHFFFAOYSA-N 455.971 5.150 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1 13496602 GCMCXFHLQIKSCZ-MHZLTWQESA-N 488.584 5.529 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2)c1OC 13497844 LIQHIIGHIQEONN-VWLOTQADSA-N 478.614 5.141 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)NCc4cccs4)n12)CC[C@H](C)C3 13502561 BYOFARZPICVNIQ-ZDUSSCGKSA-N 471.677 5.057 0 40 JKAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN21 13576773 RGTNNAVPXXMIQX-XIXAVDCQSA-N 497.041 5.229 0 40 JKAB Cc1ccc(C)c(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)c1 13649740 PZWMAGNZHVLQRD-JOCHJYFZSA-N 478.658 5.674 0 40 JKAB Cc1cc(Cl)cc(C)c1OCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 13660808 LGDTTXOOONNFQD-UHFFFAOYSA-N 481.423 7.236 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714485 JIJPZPBHHONAGU-INIZCTEOSA-N 469.312 5.196 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2c(C)cccc2C(C)(C)C)cc1 13751837 FIKHNKLAECDQOT-UHFFFAOYSA-N 470.613 6.537 0 40 JKAB Cc1ccc(C(=O)Nc2s/c(=N\c3ccccc3)n(C[C@H]3CCCO3)c2-c2cccs2)cc1 13774872 QGRUFDWEPJHGNL-MJAPIOKUSA-N 475.639 6.250 0 40 JKAB COc1cccc(OCCOc2c(Cl)cc(/C=C3\SC(=S)N=C3O)cc2OC)c1 13940137 SBMLEMLLIVAWKP-YVLHZVERSA-N 451.953 5.144 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)CSc3nn(-c4ccc(F)cc4)c(=S)s3)n2)c1 14015004 CWAKMIGYMNJCSK-UHFFFAOYSA-N 488.660 6.274 0 40 JKAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 14109670 XKIOVKILIJMYGD-UHFFFAOYSA-N 481.474 6.179 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 14153725 FTDQJLXEAXYELA-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)n2cnc3cc(-c4ccc(Br)cc4)sc3c2=O)c1C 14199752 VNVWXHGITNRHNY-CYBMUJFWSA-N 498.402 5.479 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)cc1 14270232 VYOOESXLLZJZKA-FMIVXFBMSA-N 459.527 5.044 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c1 14271254 ALIXGRWSEFWRTN-UHFFFAOYSA-N 459.527 5.211 0 40 JKAB COc1cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc(OC)c1OC 14275421 YCUMWGVIGVVXEB-UHFFFAOYSA-N 496.976 5.036 0 40 JKAB COc1c(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc2ccccc2c1Br 14278451 HGTWUSUBGASVNU-UHFFFAOYSA-N 487.357 5.906 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cccc(-c3nn4c(C)nnc4s3)c2)c1Cl 14279030 VSMQYWDWABBFLY-UHFFFAOYSA-N 496.807 5.756 0 40 JKAB COc1cc2c(cc1NC(=O)c1nn(Cc3ccccc3)c(=O)c3ccccc13)oc1ccccc12 15081287 WJWSUOXNJLDTQN-UHFFFAOYSA-N 475.504 5.605 0 40 JKAB Cc1ccccc1-n1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccc(C(C)(C)C)cc1 15910841 BLEKHVGIZCMCBI-UHFFFAOYSA-N 481.625 6.883 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2Cc4ccccc4CN2[C@H]3c2ccc(Br)cc2)cc1 15987465 IHCCNYSQNVISOB-QORCZRPOSA-N 487.397 5.045 0 40 JKAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(-c4ccccc4)cc3)co2)s1 16047791 SZJNZVOQFKSVQQ-UHFFFAOYSA-N 493.566 5.018 0 40 JKAB O=C(C/C(=C/c1ccc(OCc2ccccc2)cc1)c1nc2ccccc2s1)NCC1CCCCC1 16050411 JRKCMHLRYICARI-XHPQRKPJSA-N 496.676 7.503 0 40 JKAB Cc1ccc(-c2nnc(-c3ccc(C(=O)O[C@H](C)c4nnc(-c5cccc(C)c5)o4)cc3)o2)cc1 16288307 UOYVTXVRKHTZEV-GOSISDBHSA-N 466.497 5.988 0 40 JKAB CC1=C[C@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCc4c(Cl)cccc4Cl)cc3)C(=O)[C@H]21 16607242 SGHNGZUXFDJZOI-XYAWUURFSA-N 456.325 5.052 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(Br)cc3)no2)cc1 16846454 PDSIRNMZPBDIKS-UHFFFAOYSA-N 490.404 5.361 0 40 JKAB COc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3c2cnn3-c2ccccc2)cc1 16954241 DWTIICRMSFHUHY-UHFFFAOYSA-N 495.562 5.033 0 40 JKAB COc1ccc(-c2cc(C)nc(SC(C(=O)Nc3ccccc3)C(=O)Nc3ccccc3)n2)cc1 19141785 NQZXXJRFCGFRRA-UHFFFAOYSA-N 484.581 5.199 0 40 JKAB O=C(N[C@@H](N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1Cl 19228117 PUQHKPDLLMMYHN-QFIPXVFZSA-N 482.238 6.469 0 40 JKAB Cc1ccccc1[C@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccccc1 20111633 UGFKFUGCFCKJFB-MUUNZHRXSA-N 488.584 5.235 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)ccc1-c1ccc(CO)o1 20152210 MDEOGGINSINPDE-UHFFFAOYSA-N 458.539 5.241 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 20455807 UMKVFQUJSNJECQ-HXUWFJFHSA-N 466.603 5.302 0 40 JKAB O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)ccc21 20766839 FQEBZWGYUHZDHI-UHFFFAOYSA-N 479.360 5.526 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1c(F)c(F)c(F)c(F)c1F 20968871 QVEAIXOBWPMQQT-UHFFFAOYSA-N 480.392 7.110 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4ccc(C)cc4nc3Sc3ccccc3)C(=O)O2)cc1OC 21595135 KSMUEXBUUBFZTR-HZHRSRAPSA-N 482.561 6.056 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N3CCN(C/C=C/c4ccccc4)CC3)ccc21 22038167 FLJVZEXGAKUWHY-SRLUVNLFSA-N 466.629 5.472 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c2ccccc2)cc1 22522483 WQPKTEUMJWLMQY-SANMLTNESA-N 491.012 5.969 0 40 JKAB Cc1cccc(-c2cc(-c3cccc(C)c3)n(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)n2)c1 22567828 RJUOTZNEERVVEB-UHFFFAOYSA-N 460.459 6.892 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N4CCN(C)CC4)c(Cl)c3)o2)cc1Cl 22706331 SHVJSDHULNIZMG-JXMROGBWSA-N 470.400 5.966 0 40 JKAB O=C(NCCCCOc1ccc(Cl)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24529122 ITBVVSKZTOAUSI-UHFFFAOYSA-N 491.341 5.098 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2cc(-c3ccccc3)sc2c1=O 33278163 JMRXKYXGUQCLAV-UHFFFAOYSA-N 470.019 5.838 0 40 JKAB Cc1nc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)sc1C(=O)N(C)C 33678997 CZENQEBSMFTWFN-REMZFWLDSA-N 492.595 6.233 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)c3)nn12 33761459 FVGPXBPCTDUBEZ-LBPRGKRZSA-N 476.389 5.436 0 40 JKAB CC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)SC2=S)cc1 35039720 RFBMHQJGOZZHHK-JAIQZWGSSA-N 474.390 6.862 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 35263700 CRTHXKNRCUPSMM-KPKJPENVSA-N 496.375 5.320 0 40 JKAB O=C(NCCCCCCNC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl 35585788 CJVKIEUUZVTILK-UHFFFAOYSA-N 492.234 6.804 0 40 JKAB Cc1noc(-c2ccccc2)c1C(=O)Nc1c(C(=O)Nc2ccc(F)cc2)oc2ccccc12 35671475 IKPIZMQIOPAMSE-UHFFFAOYSA-N 455.445 6.040 0 40 JKAB COc1cc(/C=C2\SC(=O)N=C2N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)ccc1O 36633814 PZNBOSNXFQOUPI-ZPZBNPFISA-N 489.984 6.512 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1cccc(Cl)c1)N1CCCC1 44087391 SFGREKAHIUEFMK-UHFFFAOYSA-N 466.821 6.214 0 40 JKAB C[C@H](NC(=O)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1)c1ccc(F)cc1 49421081 COUQAHHTOMVCCI-HNNXBMFYSA-N 494.567 5.024 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=S)Nc1cccnc1Cl 57316224 ZRLCZOSVHWOTLW-CSKARUKUSA-N 462.756 5.284 0 40 JKAB Cc1cccc(-c2noc(-c3sc4ncn(Cc5cc(F)ccc5F)c(=O)c4c3C)n2)c1 67260304 HBQMASFWXWHHRN-UHFFFAOYSA-N 450.470 5.118 0 40 JKAB CCOC(=O)Nc1ccc2c(CN(Cc3ccc(C(F)(F)F)cc3)C3CC3)cc(=O)oc2c1 69441734 FBOCPJPPNJDKJC-UHFFFAOYSA-N 460.452 5.545 0 40 JKAB O=C(c1cc(-c2ccco2)on1)N(C[C@@H]1CCCO1)c1nc2c(C(F)(F)F)cccc2s1 77099402 RPXOOJXWAZUQGF-LBPRGKRZSA-N 463.437 5.389 0 40 JKAB COc1c2c(cc3c1[C@H](c1ccco1)CC(=O)O3)/C=C/CCCC(=O)CCC[C@H](C)OC2=O 79188790 HDNRNUXKLQQPKY-CSLOQMMGSA-N 452.503 5.211 0 40 JKAB COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCc2nc(C(C)C)no2)cc1OC 97574857 YTMINBRBRHQUHL-QGOAFFKASA-N 485.540 5.602 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1cccc(Cl)c1 100032654 FMQRWDRLBBXIKN-WCYRKSIYSA-N 491.975 5.600 0 40 JKAB COc1cccc([C@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)c1 100425780 QUTKBWLGWRDVTL-SIBVEZHUSA-N 492.497 6.808 0 40 JKAB CCCCCc1nnc(NC(=O)c2ccccc2SCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)s1 102358432 FEWZCMCKRCWOFQ-DOADOZAASA-N 486.707 5.556 0 40 JKAB CN1C(=O)[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2c3ccccc3O[C@@]13CCCC[C@H]23 102863496 ZCDLMRWPLDMLNU-OZXOMEGWSA-N 480.608 5.366 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccccc1SCC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 104749810 OEASMIYGHQOVIL-WKHFQEMYSA-N 450.648 5.843 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C(=O)N1Cc1ccc(F)cc1 106690511 JYCVMPQFZFEDBW-UUYOSTAYSA-N 471.912 6.434 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2ccc(Cl)cc2)c(C)c1 108864000 ZCBCLYNKNUWTCR-UHFFFAOYSA-N 485.049 5.712 0 40 JKAB CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](OC(=O)CCC)[C@H](NC(C)=O)[C@@]4(C)CC[C@@H]32)C1 118920909 JRXLFNJQTLWQPW-HYSDXYSESA-N 487.681 5.488 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)c(Cl)c1 206591931 KIIMMYBSWUVWQC-UHFFFAOYSA-N 490.437 5.852 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc(Cl)c1OCC 214132777 IIKXNRAFPYSLNE-WOJGMQOQSA-N 452.359 6.027 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCc1ccc(OCc2ccc(F)cc2)cc1 222570097 OPNXXDRANZBGEA-PKAZHMFMSA-N 484.527 5.393 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 222628203 BYVCGJKRXBNWIV-UHFFFAOYSA-N 464.952 7.387 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 222799991 LBNFDDVBDMDUIA-FQEVSTJZSA-N 455.813 5.521 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223026638 WASBYLMGJWDUDS-AREMUKBSSA-N 497.060 5.682 0 40 JKAB COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)C(C)C)cc1 223132392 IUXSWHQAPPOPCA-HHHXNRCGSA-N 493.047 5.303 0 40 JKAB O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223205689 KKHWIYJVBUCOGM-GDLZYMKVSA-N 480.583 5.325 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223314845 SCTRFXTZUNDUTE-IBGZPJMESA-N 485.839 5.748 0 40 JKAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223498153 VBIBPULFFGMJHM-AREMUKBSSA-N 466.984 5.708 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 223715758 IWIJZZBLMUBISR-QFIPXVFZSA-N 495.516 5.991 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCC1 223814741 PHKQUEMJNDHTLF-IBGZPJMESA-N 459.055 5.358 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223819812 RZWKNOPWCDOHBI-SFHVURJKSA-N 477.432 5.629 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1OC 223855755 MLRKJKYAEYBIFQ-HXUWFJFHSA-N 481.420 5.105 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cc(C)cc(C)c1 223889838 LPAYAIVMVXLDCN-LJQANCHMSA-N 491.495 5.243 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 223978393 DJRKUGXQRKXGQO-RUZDIDTESA-N 481.061 5.598 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3cccc(Cl)c3)c2C)c1 224225584 DGFZIIBQSHIJGT-SXOMAYOGSA-N 487.072 6.936 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224276932 NZYSWXYIAZYGRO-MUUNZHRXSA-N 486.656 5.709 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 224326780 CCPZDVMNOQGGPH-XMMPIXPASA-N 473.082 5.748 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(CC)cc3)o2)cc1 224348345 FCXJGTWVRAEULW-SXOMAYOGSA-N 469.610 6.480 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)c1 224624282 UCZGDCIVVMAKJR-DNQXCXABSA-N 471.538 5.011 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224643680 DADCQJFVEKZGRV-QFIPXVFZSA-N 452.664 5.403 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224645806 IKOGMWJBKPEIDW-SFHVURJKSA-N 477.045 5.579 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cccc(Cl)c1 224707828 IORYNMYCBIRYTG-INIZCTEOSA-N 497.886 5.278 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCC3)c2C)c(OC)c1 224803426 PZOVAKHUMQLZDJ-CLJLJLNGSA-N 476.646 5.809 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 224812278 VMJSOOIOLMOUHD-HSZRJFAPSA-N 495.516 6.364 0 40 JKAB Oc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878377 GMJIXCNBMSIJQQ-XZOQPEGZSA-N 462.962 5.114 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1 224882014 WVNQBPMNCOLHJC-XZOQPEGZSA-N 491.956 5.576 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)Nc1ccc(OCc2ccccc2)cc1 224887068 QSOOCMDHJJMWSH-UHFFFAOYSA-N 477.358 6.254 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 225118467 LXGAKJZYODWKAI-DLBZAZTESA-N 495.845 5.122 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 225216100 PGMJOGIKWKKAMC-DEOSSOPVSA-N 474.617 5.454 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 225325051 XERMSZASOUNQMX-QFIPXVFZSA-N 465.421 5.323 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 225341803 WYOZBSRXUWLFMV-XMMPIXPASA-N 457.014 5.147 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 225576433 BOHRAUDYQGOGAS-KAYWLYCHSA-N 499.615 5.321 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 225609275 ASHGDTFNWPOIIF-KRWDZBQOSA-N 467.462 5.559 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1)Nc1ccccc1F 225616369 KIQSDKKFNVKVHL-UIOOFZCWSA-N 485.588 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 225669372 CIELUSCZSIEOGR-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 225694905 PJSIYIIOHQLTDM-VFNWGFHPSA-N 469.840 5.911 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccc3ccncc3c1)C2)C1(c2ccccc2F)CCOCC1 257202959 ANZXCEHRQSHWQD-DQEYMECFSA-N 458.577 5.434 0 40 JKAB C[C@]1(Cc2ccccc2)CCc2cc(C(=O)NS(=O)(=O)c3ccccc3C(F)(F)F)ccc2O1 257262205 LKOVEAIDIRWDBN-XMMPIXPASA-N 489.515 5.151 0 40 JKAB O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1Oc1ccc(Cl)cc1 257339850 ZDMKULPOQOXHPQ-UHFFFAOYSA-N 455.841 5.270 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C)c(Cl)c3)ccc2Cl)c1 408546740 URTINUQRUDXOAS-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3cc(Cl)ccc3C)c(OCC)c2)cc1 408555066 GYWQFXIOVMLIGW-UHFFFAOYSA-N 468.981 6.075 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cccc(Cl)c1 408559570 MOGUPVBNCOPOIE-UHFFFAOYSA-N 498.910 5.811 0 40 JKAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)C(=O)NC1CCCCC1 408592884 OYYUNEHSBWLXFS-AWEZNQCLSA-N 471.406 5.010 0 40 JKAB COc1cc(C(=O)Nc2ccc(Oc3ccccc3C)cc2)cc(Cl)c1OCc1ccccc1 408617703 DMRQWRQTVDYLDZ-UHFFFAOYSA-N 473.956 7.281 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408622663 QIFINYZULBZCTO-UHFFFAOYSA-N 482.911 5.577 0 40 JKAB COc1cccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)c1 408637729 AWWKFFMRIZPEBJ-IBGZPJMESA-N 458.558 5.777 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccccc2OC)cc1 408645499 KWWQMHAKVJAZNJ-UHFFFAOYSA-N 490.556 5.341 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 408666064 NOMYOKPLXHGBGQ-YIGJPRQDSA-N 486.008 6.062 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccc2)C(=O)c2ccc(Cl)cc2Cl)cc1 408687969 VJPGQSNVOSOGGD-QFIPXVFZSA-N 461.366 5.600 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 408698894 SRRNREVRPANSNW-UHFFFAOYSA-N 469.342 6.102 0 40 JKAB CCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(N3Cc4ccccc4C3)cc2)cc1 408972762 WQMAXIMUVIKXQR-UHFFFAOYSA-N 479.580 5.639 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(C)cc4)c(OCC)c3)C(=O)O2)cc1 409005819 WQPRLRWAHLQZFL-BWAHOGKJSA-N 499.563 6.136 0 40 JKAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2c(C)cc(Br)cc2C)cc1 409097365 IGTLHENEYLDSID-UHFFFAOYSA-N 475.412 5.085 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1 409108938 ZPIRZORJRQGMOJ-IYBDPMFKSA-N 458.990 5.608 0 40 JKAB Cc1cccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)c1C 409117175 NPTPMJRPXIIYAK-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1cccc(Cl)c1 409120668 RRQCPVVTZPUQKX-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1CCCc1ccccc1 409122733 BFRWFNAPNWSZHD-VFCFBJKWSA-N 479.601 7.088 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C1=O 409156432 SHTFDLJTWWNEHJ-IWIPYMOSSA-N 474.582 5.920 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409172708 GSDIYMZYYWSYCD-UDWIEESQSA-N 481.346 5.103 0 40 JKAB CCN1C(=O)N/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 409173634 NCKZZUWXBYHKBS-DEDYPNTBSA-N 451.320 5.094 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C1=O 409201991 PUKNQLRTGVCPNT-JYBCESJWSA-N 478.570 5.098 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O 409210207 IRCZQADTHAHKMS-DTQASYIRSA-N 454.331 5.631 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O)Nc1cccc2ccccc12 409352139 YVQZBAOJILYWTM-YZSQISJMSA-N 494.572 6.094 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(c4ccccc4)C3=O)cc2)cc1C 409365259 YVDMWBBLJKCARN-HZHRSRAPSA-N 458.539 5.562 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)c(F)c2)O3)cc1 585264671 SJVPXGZRFNQCTQ-MHZLTWQESA-N 481.951 5.451 0 40 JKAB Cc1cccc(NC(=O)COc2ccc([C@@H]3OC[C@@H](c4ccccc4Cl)C[C@H]3C(C)C)cc2)c1C 585292918 PSEKNQSHAMRKJG-UUOHFWCXSA-N 492.059 7.492 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)CO[C@H]1c1ccc(OCCN2CCCC2)cc1 585293078 WIJWEKJBOVRVHH-KJOQGJGQSA-N 462.461 6.985 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643550230 AUXKJVXWIIMRFT-VWNXMTODSA-N 454.998 5.428 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562164 LFYUEAATMYRRIP-VWNXMTODSA-N 489.443 6.082 0 40 JKAB CC(C)CCN1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)CCn1ccnc1C(C)C)C2 643567332 CMOADLRVGBRUOT-RPBOFIJWSA-N 465.686 5.120 0 40 JKAB CN1CCCCCCN(C(=O)Cc2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581813 BFGPDBPYNGOWCV-RSXGOPAZSA-N 483.052 5.747 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3ccc4cnccc4c3)CC2)cc1NCc1cccnc1 1848355961 ZTBNNOIJZYXTNI-QHCPKHFHSA-N 464.613 6.035 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cccc(I)c1 706981 XNKPUGNHXVEMAY-UHFFFAOYSA-N 485.144 5.430 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)Nc1ccccc1F 714695 UEJATHSPYWQYRT-UHFFFAOYSA-N 455.511 5.558 0 40 JKAB C[C@@H](Sc1nnc(-c2cccnc2)n1CCc1ccccc1)C(=O)Nc1cccc2ccccc12 890263 AJKYNHGGACQYSC-HXUWFJFHSA-N 479.609 5.855 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(C)c2C)n1-c1ccccc1 899005 JYPOWYDISPGSJS-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB CC1CCN(C(=O)CSc2ncnc3scc(-c4ccc(Br)cc4)c23)CC1 955567 RJXAYESGZIPQGM-UHFFFAOYSA-N 462.438 5.471 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(Cc1ccco1)C(=O)Cc1c[nH]c2ccccc12 1336053 GAXNTTZEYNZKSL-AREMUKBSSA-N 459.546 5.115 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1ccccc1Cl)C(=O)c1ccco1 1341718 FXVHCKBGKPSOFC-QHCPKHFHSA-N 451.954 5.161 0 40 JKAB COc1ccc(N(C)C(=S)Oc2ccc(C(=O)Nc3cccc(Br)c3)cc2)cc1 1435478 GVKTXAVGKWSZAG-UHFFFAOYSA-N 471.376 5.510 0 40 JKAB COc1cc([C@H]2CC(=O)Nc3ccc4ccccc4c32)ccc1OC(=O)c1ccccc1Cl 1443274 WXWLSXQSIUDCKZ-HXUWFJFHSA-N 457.913 6.195 0 40 JKAB CCOc1ccc(-c2nc(C(=O)NCc3ccc(OC)cc3)cc3c2[nH]c2ccccc23)cc1OC 2114537 HEQCJFKCEIXZHP-UHFFFAOYSA-N 481.552 5.729 0 40 JKAB biogenic Cc1oc2cc(OC(=O)c3ccccc3Br)ccc2c(=O)c1-c1nc2ccccc2s1 2200075 SGJSQZAIFWLYJU-UHFFFAOYSA-N 492.350 6.360 0 40 JKAB biogenic CCOc1cc2c(cc1OCC)[C@@H](c1ccccc1)N(c1ccc(Br)cc1)C(=O)C2 2213329 IIZMZSJQRGZWCQ-RUZDIDTESA-N 466.375 5.925 0 40 JKAB Cc1ccccc1NC(=S)c1c(-c2ccccc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 2347836 YNAFFNXSWCLCHM-UHFFFAOYSA-N 496.079 8.161 0 40 JKAB COc1ccc(-c2nc3c(c(S[C@H](C)C(=O)Nc4ccc(C)c(Cl)c4)n2)COC(C)(C)C3)cc1 2382334 SGYBTIHWRUHPCJ-MRXNPFEDSA-N 498.048 6.085 0 40 JKAB COC(=O)CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CC(C)(C)OC3 2414657 QMDWJFHFFVWATA-UHFFFAOYSA-N 451.573 5.023 0 40 JKAB COc1ccccc1Oc1c(C)oc2cc(OCc3c(Cl)cccc3Cl)ccc2c1=O 2426080 QMVXJXMZELXTTE-UHFFFAOYSA-N 457.309 6.788 0 40 JKAB biogenic CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1OC 2441359 NYQAKKSSZPVYQJ-LJQANCHMSA-N 468.918 5.060 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(N(C)C)cc2)n1-c1ccc(Cl)cc1 2450054 AATMCOXRCALTIQ-UHFFFAOYSA-N 494.020 5.393 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(CCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 2585728 XFUXMUHQYKBCJD-UHFFFAOYSA-N 493.879 5.837 0 40 JKAB COC(=O)c1sc2nc(C)nc(S[C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)c2c1C 2652515 ZMBPIGIGUPRLTQ-QHCPKHFHSA-N 487.606 6.292 0 40 JKAB CCOc1ccc(-c2nnc3c4cc(OC)c(OC)cc4n(Cc4ccccc4OC)cc2-3)cc1 2693402 RGBVJOOQDKZEJP-UHFFFAOYSA-N 469.541 5.676 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(C)c(C)c2)c1 2715925 HSWYPUOBKFMBSL-UHFFFAOYSA-N 469.566 5.788 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3011199 VCSLGPJIHZYPRS-ACJLOTCBSA-N 499.276 5.831 0 40 JKAB Cn1nc(C(F)(F)F)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1Sc1ccc(Cl)cc1 3128564 GHJDNFNHVLNUAE-UHFFFAOYSA-N 479.833 6.515 0 40 JKAB CC(C)OP(=O)(OC(C)C)[C@H](Nc1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12 3154769 FEYKVAKEOUOJPS-NRFANRHFSA-N 454.429 7.341 0 40 JKAB CCN(CC)c1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 3188391 MROAPHCECCLPDJ-UHFFFAOYSA-N 489.464 5.546 0 40 JKAB CC[C@@H](C)n1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2sc3c(c2c1=O)CCCC3 3221180 NPSUXXHSBDBMBZ-CYBMUJFWSA-N 492.066 5.701 0 40 JKAB Cc1ccc([C@@]2(C(F)(F)F)NC(=O)N3C(=C2C(=O)OCc2ccccc2)Sc2ccccc23)cc1 3261817 ZZHCHZQTDOHIJE-RUZDIDTESA-N 496.510 6.043 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(C)(C)C)cc1)N1C(=N2)C(Cl)=CC(Cl)=C1Cl 3309703 ZDTXVZCNXZOYFV-JOCHJYFZSA-N 497.857 7.696 0 40 JKAB CCOc1cc(/C=C/C(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)ccc1OCC(C)C 3327649 FYFYQORTWXOXAP-ZRDIBKRKSA-N 461.587 6.377 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(N(c4ccccc4)C(C)C)cc3)n2N)cc1 3370108 DTLMSCTYYUTGCO-UHFFFAOYSA-N 472.618 5.245 0 40 JKAB O=C(OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2)c1ccc(OC[C@@H]2CCCO2)cc1 3450864 CRBKEDCYAMKIPB-RPLLCQBOSA-N 464.489 5.348 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6135500 ISIJTJDVMPINTJ-UHFFFAOYSA-N 485.653 6.115 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCCC2(CCCCC2)C1 6149284 KSIRXZBPEMJFFE-HSZRJFAPSA-N 462.642 5.104 0 40 JKAB C/C(=C\c1ccccc1)c1cc(C(=O)OCC(=O)c2ccc(Br)cc2)c2ccccc2n1 8450141 AWDAGSHLNAEESZ-OBGWFSINSA-N 486.365 6.598 0 40 JKAB C[C@H]1CCCCN1C(=O)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8766652 UQGKCNRMJZFWHR-AZUAARDMSA-N 464.009 5.466 0 40 JKAB N#C[C@H](Sc1nc(-c2cccs2)cc(-c2ccccc2)c1C(=O)O)c1ccc(Cl)cc1 8768342 GIRXFFMXDZDBCR-NRFANRHFSA-N 462.983 7.186 0 40 JKAB COc1ccc(CN2C[C@H](c3nc4ccccc4n3Cc3c(F)cccc3Cl)CC2=O)cc1 8786779 YCMGVOAOZJSVMO-GOSISDBHSA-N 463.940 5.402 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(C)cc2)CC1=O 8828152 JATHCVMLVLIOGU-NRFANRHFSA-N 455.558 5.343 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc2c3c(cccc13)CC2 8832383 HAQBHJNRXHFMRL-UHFFFAOYSA-N 461.153 5.724 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccco3)n2CC(C)C)c2ccccc2)c1 8855897 ASRRGGNPPLSDIJ-QFIPXVFZSA-N 462.575 5.675 0 40 JKAB Cc1nc(COc2ccc(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)cc2)cs1 8862049 IVYUZCZXMVWRIN-UHFFFAOYSA-N 459.575 5.268 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 8869578 HXCVAKFCVQOVJH-MHZLTWQESA-N 483.564 5.768 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2ccc(Br)cc2)CC1=O 8871362 CJEFELQWRHGMLR-SFHVURJKSA-N 476.374 5.376 0 40 JKAB COc1ccc(CNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1Cl 8873906 UVALQBQQCXCORT-UHFFFAOYSA-N 471.781 5.161 0 40 JKAB COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccc(Br)cc3)C[C@H]21 8914550 IWKAZAYCZVZLFH-OAQYLSRUSA-N 470.411 5.202 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 8918306 VWNLQMFQMYJBOH-XBBWARJSSA-N 486.616 5.354 0 40 JKAB biogenic CCOc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)cc1 8923670 GRFVFGFMPNYZLP-RUZDIDTESA-N 470.352 5.400 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3O)nc2c1 9064883 MWWDJTNMUYAIAE-UHFFFAOYSA-N 457.511 5.636 0 40 JKAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3OC(F)F)=NN12 9066660 JDWRESMQWLJNBI-GOSISDBHSA-N 478.337 5.016 0 40 JKAB O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccccc1Cl)c1cc(Cl)ccc12 9152508 SURPCSDDIPNSLG-UHFFFAOYSA-N 484.368 5.029 0 40 JKAB O=S(=O)(Nc1ccc(-c2nc3ccccc3n2C(F)F)cc1)c1ccc2c(c1)OCCCO2 9218905 GHMNCBFFBWGCMD-UHFFFAOYSA-N 471.485 5.061 0 40 JKAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 9235545 VJCOJKUPZDCPIP-GFQWBHFJSA-N 482.967 5.292 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C(C)C)cc2)N2NC=NC2=N3)cc1OC 9292279 ACCAQFZQTRYVJT-WUFINQPMSA-N 480.568 5.631 0 40 JKAB Cc1cccc(C)c1OCc1nnc(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)n1C(C)C 9303877 NHWYNGBXTBHRML-KRWDZBQOSA-N 459.641 5.247 0 40 JKAB CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCCCCc2nc3ccccc3[nH]2)CO1 9308521 OIYYADZOIJZFCS-UHFFFAOYSA-N 458.631 6.420 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)[C@H]2CCCN2C(=O)Nc2ccccc2)c1 9457211 ZAXCJROCHSACIZ-JOCHJYFZSA-N 496.489 5.593 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccccc1Br 9526213 RXJZUMJQMFUEPI-UHFFFAOYSA-N 498.808 5.317 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccnc4)n3C3CC3)[C@H](c3ccco3)C2)cc1 9783639 HVPJQOQEASMODW-QFIPXVFZSA-N 484.585 5.046 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc1 9908106 HUMYGZPZUUMIEV-HXUWFJFHSA-N 467.577 5.723 0 40 JKAB Cc1cc(C)cc(Nc2nc(Nc3cc(C)cc(C)c3)nc(N[C@@H](C)C(=O)Nc3ccccc3)n2)c1 9933782 ZNPANDRRQFFTKU-NRFANRHFSA-N 481.604 6.032 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)nc2c1 10119781 LZGAONUUTYTXBZ-UHFFFAOYSA-N 457.349 5.621 0 40 JKAB O=C(CSc1nnc(Cc2ccc(Br)cc2)o1)Nc1cccc(C(F)(F)F)c1 10475636 DCIFMXCLTZQDLA-UHFFFAOYSA-N 472.286 5.173 0 40 JKAB CC(C)n1c(S[C@H](C)C(=O)N[C@H](C)CCc2ccccc2)nc2cc(Cl)ccc2c1=O 10870034 WIJBFFWAIHTRRR-IAGOWNOFSA-N 458.027 5.249 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)cc1 12062580 FXDIGEJTGZISFB-IRLDBZIGSA-N 474.557 6.039 0 40 JKAB O=C(Nc1cc(-c2ccc(Cl)cc2)nn1C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 12374693 DWQXLJLNOFQYRG-UHFFFAOYSA-N 470.743 6.451 0 40 JKAB CCCCCCN(C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1nc(-c2ccccc2)cs1 12542240 OUDPIQNLYYHXFA-UHFFFAOYSA-N 480.674 6.483 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccccc1 12549567 DDMWCWDVEIQWRE-RBBKRZOGSA-N 494.617 5.797 0 40 JKAB Clc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c(Cl)c1 12561671 IRPIYDJVQDZUEA-GBXCKJPGSA-N 453.325 6.007 0 40 JKAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)O[C@@H](C(=O)c1ccc(C)cc1)c1ccc(C)cc1 12566528 YNUZXZNMGRFIQU-AHKZPQOWSA-N 489.637 5.631 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](c2ccccc2)c2ccc(Cl)cc2)ccc1Cl 12595064 NOTYUGIFGWWWEG-QHCPKHFHSA-N 492.424 5.970 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12812970 DZUVCXRHSRFSDV-UHFFFAOYSA-N 486.519 5.131 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccccc1C(F)(F)F)CC2 12975321 YXUPQJFQLWPVQV-VWLOTQADSA-N 470.491 5.309 0 40 JKAB Cc1c2c(nc3ccccc13)[C@H](Sc1nnc(-c3ccccc3)n1-c1ccc(F)cc1)CCC2 13137937 ADNMHOULLRKVBM-RUZDIDTESA-N 466.585 7.100 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 13497682 YGVVFUQNBUUNRH-QHCPKHFHSA-N 454.617 5.194 0 40 JKAB COc1ccc(OC)c(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 13497688 JFQKWQAXJQFVCI-DEOSSOPVSA-N 484.643 5.203 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1 13523505 NUEVNWRPMFUVJJ-UHFFFAOYSA-N 495.567 5.123 0 40 JKAB O=C(O[C@H](C(=O)NC1CCCCC1)c1ccc(C(F)(F)F)cc1)C1=Cc2ccccc2OC1 13563224 OHLAJDDPYACXTE-QFIPXVFZSA-N 459.464 5.215 0 40 JKAB CN(Cc1cc2cccc3c2n(c1=O)CC3)C(=S)Nc1cc(C(F)(F)F)ccc1Cl 13692422 MCGUFKISNDJVAF-UHFFFAOYSA-N 451.901 5.059 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 13770608 INDXUKLVDYYLNI-BJKOFHAPSA-N 471.536 5.143 0 40 JKAB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(Cl)cc1Cl 13894303 RXLHTDABSDHWEY-UHFFFAOYSA-N 495.741 6.192 0 40 JKAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 13998060 BEAYCKXKSJKBHW-JOCHJYFZSA-N 452.576 5.209 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccc(OC)cc1 14083113 IYWDXJZQXCNIMB-UHFFFAOYSA-N 471.797 5.665 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 14154680 QOHXYXKTLNULLZ-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1 14271342 ZPRNVFGIJJPSDA-UHFFFAOYSA-N 453.995 5.963 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 14273112 YXKJLBSCMLPARP-UXBLZVDNSA-N 463.748 6.907 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2)cc1 14398172 UYHMRTWCUHKJFV-UHFFFAOYSA-N 488.993 5.256 0 40 JKAB O=C(Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccc(Br)cc12)c1ccccc1F 15729438 GXBXNAUNECJXSM-UHFFFAOYSA-N 472.697 6.471 0 40 JKAB biogenic CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccc(C)cc1 15783650 OUKZHFXENBERIZ-BJKOFHAPSA-N 482.609 5.347 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2-c2nc3ccccc3s2)C1 15821556 YCDZUNVKIMWDNH-UHFFFAOYSA-N 477.611 5.721 0 40 JKAB O=C(/C=C\c1ccccc1)Nc1ccc2oc(-c3ccc(I)cc3)nc2c1 15930576 OIRCKHYAQLMTAB-MLPAPPSSSA-N 466.278 5.751 0 40 JKAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2cc(Cl)ccc2Cl)cs1 16047967 LCDMKEJUWXEHGC-UHFFFAOYSA-N 459.351 5.059 0 40 JKAB COc1cc(C(=O)N(C)Cc2ccccc2F)cc(Br)c1OCc1ccccc1 16050401 GRUKYEXFEBQEOJ-UHFFFAOYSA-N 458.327 5.448 0 40 JKAB S=C(NCCCCCCCCCCCCNC(=S)NC1CCCCC1)NC1CCCCC1 16137863 QOPDYULBXOQQLT-UHFFFAOYSA-N 482.848 6.481 0 40 JKAB O=C(NCCCCCCCCCCCCNC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1 16398803 VDNRBFKSJKMMAI-UHFFFAOYSA-N 477.476 7.054 0 40 JKAB c1ccc([C@H](c2nnnn2-c2ccccc2)C2N(c3ccccc3)CCN2c2ccccc2)cc1 16477847 LOTLGQJQOZYINX-HHHXNRCGSA-N 458.569 5.147 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3ccc4c(c3)CCCC4)c2-c2nc3ccccc3s2)C1 16890381 ZPWXTTSWGUOXDH-UHFFFAOYSA-N 487.650 6.061 0 40 JKAB Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2ccccc2C(F)(F)F)nn1 16992382 HBMMZNCAEURQSZ-UHFFFAOYSA-N 492.573 6.387 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c([nH]c4ccccc43)c2=O)c1 17010995 HJMFHDYQZVNQQW-UHFFFAOYSA-N 489.000 5.868 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCN(C)C3 19996767 VASOVLGELHOGKB-UHFFFAOYSA-N 496.057 5.372 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 20043405 OXCUBMRINGHDED-DEOSSOPVSA-N 452.576 5.013 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccc(C)cc2C)cc1 20105517 ZEXPNIQIYQWMBS-AREMUKBSSA-N 478.658 5.711 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3)nc2c1 20353243 MWRWEHBMKSNRRS-AWEZNQCLSA-N 498.435 7.442 0 40 JKAB Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccc(Cl)cc2)c2ccccc23)c(C)c1 20356002 SFINSRGXKSRJAH-UHFFFAOYSA-N 492.004 5.301 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1cccc(C(=O)Nc2cc(Cl)ccc2Cl)n1 20479479 UBAJSRSPWTWNEX-UHFFFAOYSA-N 455.128 6.200 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2 21343330 SOGSEKLUNHLDRU-LJAQVGFWSA-N 499.950 5.272 0 40 JKAB Cc1ccc2nc(Sc3ccccc3)c(/C=C3/N=C(c4ccc(C(C)(C)C)cc4)OC3=O)cc2c1 21596619 SZGXHENHDUZNIL-NLRVBDNBSA-N 478.617 7.336 0 40 JKAB O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc(Br)c1)c1c(ccc3ncccc13)N2 22145109 JJOLYRZELJYCTP-NIYFSFCBSA-N 481.393 6.956 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22310309 LNCLEJGICTUNRQ-HSZRJFAPSA-N 487.021 5.120 0 40 JKAB CCOc1c(Br)cc(Cl)cc1NC(=O)Cc1nc(-c2cccs2)oc1C 22502624 WTDGGNSOZMWQDY-UHFFFAOYSA-N 455.761 5.707 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)COc2ccc(C3CCCCC3)cc2)cc1 22708416 BICVNQPSFCPJHC-UHFFFAOYSA-N 472.585 5.918 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3)nc2c1 22740246 GRHPUXSUSSAHMK-NTCAYCPXSA-N 482.967 7.931 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1C(=O)N1CCC(C)CC1 26118627 LPWVYISUYRPPGJ-UHFFFAOYSA-N 453.029 5.043 0 40 JKAB CC1=C(C(=O)OC(C)(C)C)C(c2ccc(-c3ccc(Cl)cc3)o2)C(C(=O)OC(C)(C)C)=C(C)N1 26964428 QXVOCIUTUMAFKH-UHFFFAOYSA-N 486.008 6.518 0 40 JKAB COc1ccc(NC(=O)c2csc3c2CCCC3)cc1S(=O)(=O)Nc1ccccc1Cl 27071514 PILMHNBELLWMKV-UHFFFAOYSA-N 477.007 5.342 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1cccc(Cl)c1N1CCCC1 33725397 ZAYWBZMOPOKOFG-VQHVLOKHSA-N 454.810 5.773 0 40 JKAB O=c1c2c(ncn1Cc1ccccc1Cl)c1cc(F)ccc1n2Cc1ccc(Cl)cc1 35400535 KPKOYXUDYICFCY-UHFFFAOYSA-N 452.316 5.894 0 40 JKAB COc1ccc(-c2csc(-c3cc(NC(=O)c4ccccc4C(F)(F)F)n(C)n3)n2)cc1OC 35683107 ZQFDKUDSSDKLEX-UHFFFAOYSA-N 488.491 5.499 0 40 JKAB COc1ccc2c(c1)[C@H]1NC(=S)N(c3ccccc3)[C@@](C)(O2)[C@H]1C(=O)Nc1ccc(Cl)cc1 36186826 XXMGXVWUXWKDDH-RQTOMXEWSA-N 479.989 5.148 0 40 JKAB COc1ccc([C@H](CNC(=O)c2cccnc2SCc2cc(C)on2)c2c[nH]c3ccccc23)cc1 36697877 CGHZVHSCLYXRTQ-DEOSSOPVSA-N 498.608 5.722 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)/C=C/c4cccs4)c3)s2)cc1 39763698 DYSNBQPATZVYMX-VAWYXSNFSA-N 462.556 5.179 0 40 JKAB COc1ccc(Cl)cc1Nc1nc(-c2sc(NS(=O)(=O)c3ccccc3)nc2C)cs1 40556478 RWRQQEIXIMZFQC-UHFFFAOYSA-N 493.035 5.781 0 40 JKAB COc1ccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cccc(SC)c4)c3)cc2)cc1 49422040 LOBJTVKGGUQMGA-UHFFFAOYSA-N 486.597 5.095 0 40 JKAB CCc1cccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(C)c(C)c4)cc3)cn2)c1 49422080 VKYXAESBCOEEIP-UHFFFAOYSA-N 452.558 5.615 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc(F)cc4)cc23)cc1OC 57721062 ZKLJBOXOFOQAOP-UHFFFAOYSA-N 470.504 5.149 0 40 JKAB CSc1nnc(CCCNC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)n1C1CCCC1 59849613 BTBDJEQCDQIGSI-LJQANCHMSA-N 464.635 5.298 0 40 JKAB COC(=O)Cc1csc(NC(=O)/C=C/c2ccc(OCc3ccc(C(C)(C)C)cc3)c(OC)c2)n1 62715813 WGCQJDUVWRIRSN-UKTHLTGXSA-N 494.613 5.396 0 40 JKAB Cc1cccc(-c2noc(-c3cn(Cc4ccc(NC(=O)Nc5ccc(C)c(C)c5)cc4)cn3)n2)c1 64859754 QLRJGJKJBDAEJZ-UHFFFAOYSA-N 478.556 6.218 0 40 JKAB O=c1c2ccccc2nc(SCc2ccccc2C(F)(F)F)n1Cc1ccccc1Cl 67258539 UKDQANAPKWYJSO-UHFFFAOYSA-N 460.908 6.409 0 40 JKAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccnc(Sc2ccccn2)c1 71853318 GJWLJXUNLHBLOA-MRXNPFEDSA-N 476.505 5.088 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)C[C@H]1c1cccc2nccnc12 79068548 YCGJSSGJSHMUDR-VWLOTQADSA-N 487.563 5.534 0 40 JKAB COc1cc([C@H]2C3=C(O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc(OC)c1OC 100641696 YDUIKULFHHFVTE-CRYYWNKWSA-N 488.540 5.875 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2ccccc2)cc1OCc1ccccc1 108030072 KHUMHFAAMZMLJX-UHFFFAOYSA-N 473.310 5.521 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4CC(CN(C)C)CN(C)C)[C@@H]3CC[C@@H]2C1 118923244 PICLLOBAUVAXDN-POFSMYHLSA-N 460.747 5.707 0 40 JKAB Cc1cccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1C 165425311 VCZVGOVZSHPCHQ-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)CCCC2 223052748 FADSFIRATSQQBS-SANMLTNESA-N 480.605 5.167 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223170961 GTBPCGNDXBTVTE-XMMPIXPASA-N 485.628 5.302 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223407592 MMOAGAPEUJLNBX-NRFANRHFSA-N 499.479 6.088 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2cccc(C)c2)cc1 223408982 LSBSUPJIOWMLMZ-QHCPKHFHSA-N 464.631 5.301 0 40 JKAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223436733 YAORWVPLZAAUBH-MHZLTWQESA-N 479.020 5.795 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 223529579 LXDIBCCBVURAOI-HSZRJFAPSA-N 493.475 6.218 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 223529866 GKSXXRDESFKQRO-JOCHJYFZSA-N 495.516 6.339 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223743902 BRGNLMBBTXLEMJ-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 223763660 XULHVVBBLRDRRR-WXVAWEFUSA-N 460.593 5.231 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(OC)cc2)cc1 223771665 NVYAJGUFGIPEGD-LOSJGSFVSA-N 456.571 5.067 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(OC)c(COc2ccc(-c3ccccc3)cc2)c1 224218573 HEASAWZKFGEZEH-UHFFFAOYSA-N 453.538 6.592 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224288281 AJWZNALUGMQLPV-AREMUKBSSA-N 477.048 5.746 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)c1 224292772 DVCXJYISBLIWPM-JWQCQUIFSA-N 481.650 6.276 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 224407941 JZJSELXANCRUSR-QFIPXVFZSA-N 463.405 5.238 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 224477497 BZGUNTFQIWLGRV-DEOSSOPVSA-N 491.459 6.019 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 224495328 UJCBEBYZNMXORN-VWLOTQADSA-N 499.438 5.539 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 224671645 AWUFIZOIINXKMT-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)cc1 224679858 OUGHZVZOHOYUFI-JOCHJYFZSA-N 452.664 5.652 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 224733610 VTEYPWRYBOOOCX-LJQANCHMSA-N 481.434 5.477 0 40 JKAB C[C@H](CNC(=O)c1ccc(CN(c2ccccc2C(F)(F)F)S(C)(=O)=O)cc1)c1ccccc1 224784082 OJMRVJRSAVYBRR-GOSISDBHSA-N 490.547 5.205 0 40 JKAB CC(C)c1ccccc1N(Cc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1)S(C)(=O)=O 224840660 ZZIYNJBUSXEQOK-UHFFFAOYSA-N 458.668 5.721 0 40 JKAB Cc1cccc(C(C)C)c1N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)S(C)(=O)=O 224860464 LZHGOTWGFLQVCJ-UHFFFAOYSA-N 498.620 5.033 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(Cl)ccc3OC)o2)c(OC)c1 224934591 IFZJOJZLAYANPH-UHFFFAOYSA-N 464.905 5.940 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1Cl 224966045 QSXMKHQOBCUWIS-ZEQRLZLVSA-N 478.980 5.851 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1 225010271 CYUFKFFEZGZHFJ-RUZDIDTESA-N 493.445 5.156 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 225027307 DGXJSAGNOUKVBM-VWLOTQADSA-N 450.623 5.247 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225157328 PLXINTMAOZPVKC-RUZDIDTESA-N 499.095 6.273 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=S)NCCCNc1ccnc2cc(Cl)ccc12 225223698 FMEVNPIOBGFRGN-UHFFFAOYSA-N 477.859 6.056 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 225288017 UJWHYMFBTRUVNS-HHHXNRCGSA-N 472.629 5.239 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 225319366 KVBKNMMMVLSEQT-SANMLTNESA-N 482.690 5.575 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 225321477 UELSDBUPUSLINS-VWLOTQADSA-N 471.041 5.538 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1NC(C)=O 225328239 VGBDVZZRQXWPMQ-FTJBHMTQSA-N 484.581 5.486 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1 225350112 YUDKXSRGGUPXDK-FTJBHMTQSA-N 454.599 5.837 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 225372649 JNFMOXMQBBARMZ-RUZDIDTESA-N 471.041 5.326 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccccc3)o2)N1c1ccc(OC2CCCC2)cc1 225378900 FVTOYOQAAKSYEW-NSOVKSMOSA-N 481.621 6.840 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 225456644 JFYRDJAMYMXVHF-MHZLTWQESA-N 493.047 5.448 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 225488440 NWKPEFIPGLCHGD-AREMUKBSSA-N 481.011 5.578 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)cc1C 225512930 UHIFMUWGFMEBFD-KAYWLYCHSA-N 481.625 5.100 0 40 JKAB C[C@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCC3)cc2)C1 225526289 XXJFEKODPGSQIF-OYRHEFFESA-N 455.042 6.147 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 225557943 GZJIEJKPUUMRNF-WMZHIEFXSA-N 461.071 5.604 0 40 JKAB Cc1ccc(C2(C(=O)Nc3ccc(OCCN4C[C@@H](C)C[C@@H](C)C4)cc3)CCOCC2)cc1 225569111 RCHOAKCNBQFKIK-ZRZAMGCNSA-N 450.623 5.039 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 225629728 NJVSBBXEEXWTDU-YKSBVNFPSA-N 459.030 5.530 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c2ccccc2O1 225682199 ZDILFRMVFVZDKT-RUZDIDTESA-N 492.641 5.389 0 40 JKAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225697828 XJEZHJLUFYBKIZ-KRWDZBQOSA-N 467.462 5.211 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 225724381 ZCKNULXDRYUHHE-VGOFRKELSA-N 481.489 6.116 0 40 JKAB Cc1cc(N2CCCCCC2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922598 OZAYGSLADVVLGA-UHFFFAOYSA-N 456.015 5.565 0 40 JKAB CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)cc1 257277008 NWBPMUXKKYNBKO-OPXMRZJTSA-N 499.030 6.043 0 40 JKAB O=C(O)COc1cc(F)c(F)cc1-c1cc(-c2ccc(Cl)cc2)n(CCc2ccccc2)n1 257303401 SHBKHHWIFQLDQJ-UHFFFAOYSA-N 468.887 5.855 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2F)c1 408551653 LTARQPARDVPYKB-UHFFFAOYSA-N 456.539 5.012 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl 408562486 QBOAONIFKRJVAE-UHFFFAOYSA-N 476.957 5.168 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(Cl)c2)cc1 408580368 QHMIGHABTXPPQJ-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)Cc2ccccc2)cc1 408622593 PJMFVIZIPANHRH-UHFFFAOYSA-N 493.412 5.222 0 40 JKAB C[C@@H](NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1)c1ccccc1 408644430 FQSXCTAKIJCIIK-LJQANCHMSA-N 494.975 5.662 0 40 JKAB COc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1 408667211 PQWJMTUDKQLFBJ-SNYIIPAISA-N 467.562 5.108 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 408680159 ORGZVSZTMDIJAJ-IBGZPJMESA-N 460.555 5.355 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2cccc(C)c2C)nc1-c1ccc(Cl)cc1 408698798 PPCSNEZUBRNCQO-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(F)cc2)c(C)c1 408698984 QPHXTOUIWHQEML-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 408700459 GJJUYCTWHHHSAM-UHFFFAOYSA-N 481.323 5.439 0 40 JKAB O=C(Nc1cccc(Br)c1)c1cc(-c2cccc3ccccc23)n(-c2ccccc2)n1 408724403 JUOSTZRMYOPNQD-UHFFFAOYSA-N 468.354 6.707 0 40 JKAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C(=O)Oc4ccc5ccccc5c4C3=C[C@H](c3ccccc3)[C@H]2C1=O 408732825 UCBGVXYWJVVIDA-NWIVXPOESA-N 485.539 5.670 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 408812723 PKZBHUFSVYDMCZ-PXNMLYILSA-N 458.750 5.901 0 40 JKAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(Cl)cc3Cl)[C@@](O)(C(F)(F)F)[C@H]2C1 409102959 WVTZLQDIQYUDMZ-AGMRTUQYSA-N 467.315 5.284 0 40 JKAB CCOc1cc(CNc2ccccc2CC)cc(Cl)c1OCc1ccc(Br)cc1 409117569 PGPXNDANFVTXNW-UHFFFAOYSA-N 474.826 7.255 0 40 JKAB Cc1ccc(NCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)c(C)c1 409121822 WSLWGUBRMCUGDZ-UHFFFAOYSA-N 455.212 8.108 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 409149043 WHAWZXIZZIIBBI-UHFFFAOYSA-N 471.022 5.683 0 40 JKAB CC[C@H](OC(=O)c1ccc(C)c(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1)C(=O)c1ccccc1 409181835 FPYCCXSHZXTBQB-QFIPXVFZSA-N 496.346 5.921 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3)C2=O)c(C)c1 409182215 JKUZLOSIYFDWEC-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc(Br)c1OCc1ccncc1 409263775 BZBOBMKDCULYDI-UHFFFAOYSA-N 498.402 5.688 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 409316706 ZKCSPOHYFQETDA-UHFFFAOYSA-N 496.629 5.189 0 40 JKAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C1=O 409349568 QWFAPHXSILUZLE-CIAFOILYSA-N 466.946 5.485 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1[C@@H](C)Oc1ccccc1 409354372 DHYSBLQLUANISV-OAHLLOKOSA-N 475.412 5.240 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 409357620 AVJOEUGEJLHTIG-UHFFFAOYSA-N 485.437 5.908 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O 409362377 UMFDWSKHXPPIFE-FRKPEAEDSA-N 483.746 5.225 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 409373909 VSIFDPDNFNUVIZ-VWLOTQADSA-N 492.959 5.256 0 40 JKAB COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCCN3[C@@H](C)CCC[C@@H]3C)CCCO2)cc1 585262491 FJMWHCMKAXFBAL-SYZUXVNWSA-N 482.640 5.362 0 40 JKAB O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cc2ccccc2n1CCCCOc1ccccc1 585266605 JESPPLLUDCPAQX-UHFFFAOYSA-N 482.989 5.273 0 40 JKAB CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccccc4)ccc3O2)cc1 585267123 IPMXBMCFXQWKFC-SSEXGKCCSA-N 471.597 5.647 0 40 JKAB CC(C)c1noc(CCC(=O)N2CCCCCCOc3ccccc3Oc3ncccc3C2)n1 643576197 RDXYVRYYLCJMOP-UHFFFAOYSA-N 464.566 5.295 0 40 JKAB Cc1ccc(O)c(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)c1 865623 RRZBTBJBAGWWJI-XJKSGUPXSA-N 450.848 5.463 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1ccc(F)c(Cl)c1 884922 HRBCXQUJAHEUSK-UHFFFAOYSA-N 467.875 5.784 0 40 JKAB O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl)N1CCc2ccccc2C1 994449 KDXQOIZQRQFYPN-UHFFFAOYSA-N 456.855 5.267 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 1331584 XPMWCKGGPFPQIO-MHZLTWQESA-N 472.585 5.829 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2 1331856 LXSZDCFQRRNFBI-NDEPHWFRSA-N 498.604 5.153 0 40 JKAB Cc1nc(C)c(C(=O)N(c2cccc(Cl)c2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)s1 1364976 NLWCMVCGEHZFJE-FCHUYYIVSA-N 484.021 5.097 0 40 JKAB COc1ccc(CCNC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)cc1OC 1377317 XDEBZBQMUPRCHS-OAHLLOKOSA-N 497.686 5.162 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 1413862 CADHVDCAQSYZKR-UHFFFAOYSA-N 451.935 5.213 0 40 JKAB O=C(OCCN1CCCCC1)C(O)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 1710851 VXYDWEPZNSYYEF-UHFFFAOYSA-N 491.631 6.286 0 40 JKAB O=C(Nc1ccccc1)c1cc(-c2cc(C(=O)Nc3ccccc3)c3ccccc3n2)nc2ccccc12 2026173 GJBKGIFIQIOCJZ-UHFFFAOYSA-N 494.554 6.955 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1C 2056963 KPXZMVCAFIRIGF-UHFFFAOYSA-N 455.739 6.780 0 40 JKAB CCOc1ccc2nc(-c3ccccc3)nc(SCC(=O)Nc3c(C)cc(C)cc3C)c2c1 2074060 HLQJTLCIHLJXCS-UHFFFAOYSA-N 457.599 6.352 0 40 JKAB Cc1cc2oc(=O)cc(COc3ccc4c(=O)c(-c5ccc(Cl)cc5)coc4c3)c2cc1C 2096281 RCLZFGIHZBWWJV-UHFFFAOYSA-N 458.897 6.416 0 40 JKAB biogenic O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12 2261260 GYIOORMMYFZKSI-UPOHCCNUSA-N 496.566 5.668 0 40 JKAB COc1cccc(NC[C@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)c1 2293669 LXBDTJOEOVUKLR-NDEPHWFRSA-N 498.626 7.610 0 40 JKAB O=C(Cc1c(Sc2ccccc2)c2ccccc2n1Cc1ccccc1)Nc1ccc(Cl)cc1 2347218 KTALRVBUJJIDNU-UHFFFAOYSA-N 483.036 7.675 0 40 JKAB COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 2353783 TZCQXWBIGJCBDU-QHCPKHFHSA-N 496.544 5.556 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@H]3c2cccc(Cl)c2)cc1OC 2429908 UMUZRTRMHNZDNO-FTJBHMTQSA-N 486.959 5.470 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1nc(-c2ccccc2)cs1 2614037 QWFLHVDTFWWIJQ-UHFFFAOYSA-N 495.054 6.866 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2[C@H]2CCCC[C@H]2C)cc1 2629158 SAGDAXHENVMJGN-VFNWGFHPSA-N 480.634 5.827 0 40 JKAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccccc1C(=O)c1ccccc1 2631050 WURNUKUEXXHRCV-UHFFFAOYSA-N 460.584 5.112 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)c(OC)c1 2647687 MJZXVOQTIDXFNG-UHFFFAOYSA-N 467.497 5.205 0 40 JKAB Cc1nn(-c2ccccc2)c(OC(=O)c2ccc3c(c2)OCO3)c1Sc1ccc(Cl)cc1 2718516 WIFKDOXMZOLXJF-UHFFFAOYSA-N 464.930 5.933 0 40 JKAB CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(-c2ccc(C(C)C)cc2)nc2ccccc12 2754520 CBVDORUPLGWCLL-UHFFFAOYSA-N 472.610 7.078 0 40 JKAB COc1cc2c(cc1NP(=O)(Oc1ccccc1F)Oc1ccccc1F)oc1ccccc12 3043090 OWHIMYAGKHMNGQ-UHFFFAOYSA-N 481.391 7.551 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cc(-c4ccc(OC)cc4)nc4ccccc34)sc2c1 3212979 ONRTYQOGGOVEKP-UHFFFAOYSA-N 455.539 6.171 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc2)cc1 3236150 CVOUSVQWELWFCT-UHFFFAOYSA-N 497.960 5.365 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 3238983 AXGUTHFOCZURJW-UHFFFAOYSA-N 486.524 5.113 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c(C)n1C[C@H]1CCCO1 3277169 ZJQHWDLTJVPVIA-LJQANCHMSA-N 474.582 5.600 0 40 JKAB O=c1c2ccccc2n2c(SCc3ccc(Cl)cc3Cl)nnc2n1-c1ccccc1 3294583 BSGSFWXZBXWPCK-UHFFFAOYSA-N 453.354 5.633 0 40 JKAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COc1ncnc2ccccc12 3301834 PCLCDVNYAXUWKD-UHFFFAOYSA-N 467.934 5.206 0 40 JKAB Cc1ccc2cc(COC(=O)c3ccccc3Nc3ccc(SC(F)F)cc3)c(Cl)nc2c1 3362291 BIQSSXOPFAYCMD-UHFFFAOYSA-N 484.955 7.612 0 40 JKAB O=C(c1ccccc1)N(Cc1ccc(Cl)cc1)c1ccc(-c2nc3ccccc3s2)cc1 3672191 WVGOJGDFUHXJAV-UHFFFAOYSA-N 454.982 7.464 0 40 JKAB CC(=O)Oc1cccc(-c2csc(-n3nc(-c4ccc5ccccc5c4)cc3C(F)(F)F)n2)c1 3766613 RFJPXSPCWIRMIQ-UHFFFAOYSA-N 479.483 6.760 0 40 JKAB CC(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1 4121904 NIWSHCCQFFTDOI-UHFFFAOYSA-N 468.022 5.740 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NCc1ccccn1 4762667 CPTSLTWJEZPNFQ-XPHRKCLFSA-N 459.634 5.010 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc(C)c(Cl)cc3[nH]c2=O)cc1 6089972 BOMMGKUUQPOHSP-UHFFFAOYSA-N 492.044 6.288 0 40 JKAB CCCc1nc2ccc(NC(=O)c3cccc(Cl)c3)cc2c(=O)n1Cc1cccc(Cl)c1 6510986 CCWMDFJOCCYRTD-UHFFFAOYSA-N 466.368 5.956 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 8586326 NXMZGDZYQKYPPT-JOCHJYFZSA-N 462.623 5.153 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1 8685948 KBUMEMHFRHPHDD-ZDUSSCGKSA-N 473.385 5.855 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cccs3)c2C(=O)NCc2ccc(F)cc2)cc1OC 8734427 DRPKGFSWUPUHNL-UHFFFAOYSA-N 496.585 5.815 0 40 JKAB CC1=C(C(=O)OC(C)C)[C@H](c2cn(-c3ccccc3)nc2-c2c(C)cc(C)cc2C)NC(=O)N1 8739148 HNTHCTDAFLDKDB-DEOSSOPVSA-N 458.562 5.044 0 40 JKAB CCc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1 8754944 FKDCAFPVWWQLAL-NRFANRHFSA-N 474.004 6.242 0 40 JKAB FC(F)(F)c1cccc(Cn2c(-c3ccc(Cl)nc3)nc3cc(Cl)c(Cl)cc32)c1 8781675 YFZXHIOVYKMZNC-UHFFFAOYSA-N 456.682 7.126 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8833192 QDPFRJQYUCOKHI-UHFFFAOYSA-N 493.721 7.052 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc(Cl)cc4Cl)o2)N3)C1 8874834 PVXIZSWMUBEIAD-XUSGNXJCSA-N 475.441 7.320 0 40 JKAB C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)n1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O 8894575 GJRPTYYBRXLMCU-CQSZACIVSA-N 498.435 6.510 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)c4cccc5c(Br)cccc45)ccc3o2)cc1 8902977 HAFZOUIEEJRNHX-UHFFFAOYSA-N 485.381 7.786 0 40 JKAB C[C@@H](NC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)c1nc2ccccc2n1C(F)F 9115199 HDPHQRTWHGCNKH-OAHLLOKOSA-N 463.513 5.837 0 40 JKAB COc1cccc(Oc2c[nH]nc2-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O)c1 9130672 NBZDEHHNOHBNAF-UHFFFAOYSA-N 457.313 6.469 0 40 JKAB CCOc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@@H]3c2ccc(OC)cc2)cc1OC 9187228 TUYWECAZZNMONE-WUFINQPMSA-N 496.567 5.215 0 40 JKAB CSc1nc2n(n1)[C@H](c1cccs1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccc(Cl)cc1 9187250 SBYSVNBFGREJBR-RTWAWAEBSA-N 499.448 6.928 0 40 JKAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cccc(Cl)c1C)S2 9295077 OWZNGSYGJCHFMQ-LEWJYISDSA-N 456.015 5.153 0 40 JKAB Cc1cc2oc(=O)c(CC(=O)N3CCN(c4ccccn4)CC3)c(C)c2c2occ(-c3ccccc3)c12 9305988 LGTOGIAUWLVTNC-UHFFFAOYSA-N 493.563 5.109 0 40 JKAB CCOc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3cccc(Cl)c3)CC4=O)nc(C)c2c1 9344467 DETUEHGPLCAVEQ-MRXNPFEDSA-N 459.937 5.437 0 40 JKAB O=C(/C=C\c1ccc2c(c1)OCO2)Nc1c(C(=O)Nc2ccc(Cl)cc2)oc2ccccc12 9414140 KUKWBGNVDKGEJA-SDQBBNPISA-N 460.873 5.719 0 40 JKAB C[C@H](Sc1nnc2n1CCCCC2)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 9633988 ZRWONHKQXPSPTF-INIZCTEOSA-N 463.632 5.324 0 40 JKAB CC(C)(C)c1cc(CCC(=O)NC2(C(=O)NC3CCCC3)CCCCC2)cc(C(C)(C)C)c1O 9720357 QFQYXQUIAMBNJB-UHFFFAOYSA-N 470.698 5.798 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1 9724139 NZWPRHVHNQSFGE-CYBMUJFWSA-N 456.876 6.856 0 40 JKAB O=C(N[C@H](C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1)c1ccccc1 9805713 QQIUWNOWRVCDFB-MHZLTWQESA-N 494.572 5.530 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(CC)cc1)cn2Cc1ccc(C)cc1 9859050 CRPNWMMYGWVBBB-UHFFFAOYSA-N 461.583 5.152 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 9892760 IFCPOISMLQGNDD-LJQANCHMSA-N 453.550 5.415 0 40 JKAB Cc1cc(C(=O)Nc2ccc(Br)c(Cl)c2)ccc1NS(=O)(=O)c1ccccc1 10314307 FMCWVAWDWXDUHG-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB Cc1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)ccc1Br 10315003 XJCKQFWFOZEDKY-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB COc1cc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc(Cl)c1OCC(C)C 10421275 UECFGNVIRKUPHP-UHFFFAOYSA-N 468.985 5.621 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccc(Br)cc3)o2)cc1Br 10475647 HPLJQHPAGBFUQB-UHFFFAOYSA-N 497.212 5.225 0 40 JKAB CCc1ccccc1NC(=O)CSc1[nH]c(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1 12112518 QEVMMRRODVUIOM-UHFFFAOYSA-N 491.638 5.511 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)C1=C(c2ccccc2)SCCO1 12323255 UCDMZJGAZXETHE-UHFFFAOYSA-N 491.638 5.023 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cc(F)c(F)cc2Cl)sc2c1CC[C@H](C)C2 12549239 XQLZYYDLNORIPG-WDEREUQCSA-N 485.936 5.165 0 40 JKAB COc1cccc(N(C(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)c2nc3ccccc3s2)c1 12568595 YYHBJZLJWNPFMD-MRXNPFEDSA-N 477.973 5.676 0 40 JKAB O=C(Nc1nc2ccc(F)cc2s1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 12569487 LNULTEHYHAZJBF-UHFFFAOYSA-N 482.531 5.653 0 40 JKAB Cc1cc(Br)c(NC(=O)CN2CCC(Cc3ccccc3)CC2)c(Br)c1 12619135 PXNVANUFTYOJCQ-UHFFFAOYSA-N 480.244 5.413 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2Cl)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 12644058 LZJYLIFQDGICJZ-UHFFFAOYSA-N 474.988 5.985 0 40 JKAB CCOc1ccc(C(=O)c2ccccc2C(=O)OCc2noc(-c3ccsc3)n2)cc1OCC 12813472 LMSGRJIXZBYEQV-UHFFFAOYSA-N 478.526 5.184 0 40 JKAB Cc1ccc(NC(=O)CN(C)C(=O)COc2cc3ccccc3cc2C(=O)Nc2ccccc2C)cc1 12865082 CURODLYHJKLKGP-UHFFFAOYSA-N 495.579 5.185 0 40 JKAB COc1ccc(N2C(=O)C=C(c3ccc(F)cc3)/C2=C/Nc2ccc(Cl)c(Cl)c2)cc1 12952211 DHIIWZJJJMYKBP-UCQKPKSFSA-N 455.316 6.525 0 40 JKAB Cc1c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)oc2ccccc12 12975863 HMYNMWVZBRBGRG-SFHVURJKSA-N 451.523 5.293 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 13015557 AUNKHEZRYAKHSE-WZYMTQMTSA-N 470.056 5.221 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2cccs2)N3)sc(C)c1C 13121890 OGEASZXVZWLMSL-WFASDCNBSA-N 498.552 5.712 0 40 JKAB Cc1ccc2cc(CN(C3CCCCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498513 XAEKGHGULIUWNT-VWLOTQADSA-N 462.642 5.470 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 13499634 XORUSSZGAMGYAE-DQEYMECFSA-N 492.668 5.159 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500304 NWPFYEIITXCVML-MHZLTWQESA-N 484.648 5.728 0 40 JKAB O=C(CSc1nnc(-c2cccs2)c(-c2cccs2)n1)c1ccc(N2CCCC2=O)cc1 13566469 LLLRXZXGEWMLEP-UHFFFAOYSA-N 478.624 5.430 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(F)cc3)[nH]c3ccccc23)N1CCc1ccc(Cl)cc1 13844897 KCVOBDYBRPXALU-GDLZYMKVSA-N 480.970 7.415 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)c2ccccc2)c1 14240958 RHRRDQSAZAYEHY-JPYJTQIMSA-N 477.561 6.438 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(C)cc2Cl)ccc1NC(=O)c1ccccc1Cl 14276068 DFMXXZDWEMSYBM-UHFFFAOYSA-N 488.396 5.690 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cc(Cl)c(OC)c(Cl)c1 14278034 BJROFAUNDDBNMN-UHFFFAOYSA-N 485.367 7.195 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)COc3ccc(C)cc3C)CC2)cc1 14291264 PDAKAPBGJQASCR-UHFFFAOYSA-N 492.019 5.245 0 40 JKAB C[C@@H](Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)N(Cc1ccccc1)Cc1ccccc1 14897854 OGCDFRKLRWZFMB-BBKFTCMMSA-N 472.589 5.824 0 40 JKAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 16386270 REEKUBOLMPNLMZ-VQHVLOKHSA-N 468.332 5.377 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F 16491393 IIGRXBUSGCWPFL-UHFFFAOYSA-N 474.932 5.321 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]12 16637486 JFAMZNBWGYJSIO-PSQNISHLSA-N 475.588 6.101 0 40 JKAB COC(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc1 16837195 GADFEQCAVJJXJZ-UHFFFAOYSA-N 463.584 5.052 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)c1 16840626 XTHLIHIWAORGFP-UHFFFAOYSA-N 470.554 5.298 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3c([nH]c4ccccc43)c2=O)cc1 17052099 COMXXOCXLHNIHG-UHFFFAOYSA-N 468.582 5.523 0 40 JKAB CC(C)(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1 17083409 BZDUNFOMNOPXKN-HHHXNRCGSA-N 492.413 5.754 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3ccn(Cc4ccccc4)n3)c3cc(Cl)ccc3n2)s1 18196181 PJPHXYWCUXUTPS-UHFFFAOYSA-N 473.001 6.676 0 40 JKAB Clc1ccc(N2C(c3ccccc3)=NN(c3ccccc3)[C@H]2c2ccc3c(c2)OCO3)cc1 19117358 RYJJBFHNZBDHPB-MHZLTWQESA-N 453.929 6.456 0 40 JKAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 20461763 GYXGXYBUPBMEGY-SHQCIBLASA-N 477.029 5.922 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20493422 UFAKVOOREHFDFZ-IBGZPJMESA-N 487.021 5.120 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCC(c2noc3cc(F)ccc23)CC1 20736970 GYURYWWQBKXKRJ-NRFANRHFSA-N 472.314 5.216 0 40 JKAB COc1ccc(CNc2c(S(=O)(=O)c3ccc(C)cc3)cnc3cc(OC)c(OC)cc23)cc1 21522585 QPAWLNXYNRTANF-UHFFFAOYSA-N 478.570 5.014 0 40 JKAB COc1ccc(CCNc2cc(C)nc3c(-c4ccc(F)cc4)c(C(F)(F)F)nn23)cc1OC 21799144 XQVYMZPMXHXJAS-UHFFFAOYSA-N 474.458 5.534 0 40 JKAB CCOc1ccc(CCNc2ncccc2C(=O)Nc2cccc(Br)c2)cc1OCC 22072603 SJHDWJIPNNLZHP-UHFFFAOYSA-N 484.394 5.548 0 40 JKAB CCOc1cc(CNn2c(C)n[nH]c2=S)cc(Br)c1OCc1ccccc1Cl 22112355 JTZJRUXLFAFBQD-UHFFFAOYSA-N 483.819 5.386 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccccc1 22274890 DOKVNDUBSVYITC-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1 22311523 TUEPTCHYTFRFTE-QHCPKHFHSA-N 469.006 5.038 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2cc(Br)ccc2Cl)cc1 22709851 NLANDGDCDFUIFZ-UHFFFAOYSA-N 473.754 5.521 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2OC)c1 22749717 LOLXKAZZHIVOLC-UHFFFAOYSA-N 491.569 5.264 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 23562279 YSXKIECZAAKFLM-HNNXBMFYSA-N 469.492 5.467 0 40 JKAB CCOCCCNC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCC2 27663476 SRCURSQMNQKJIS-UHFFFAOYSA-N 455.407 5.342 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 27664198 PQWPNNUOHPXQIE-FQEVSTJZSA-N 478.397 5.012 0 40 JKAB O[C@H](CNC1CCCC1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 28296560 ONVQNPHPRUTTJG-HHHXNRCGSA-N 460.621 7.022 0 40 JKAB CC1CCN(C(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(=O)Nc4cccc(F)c4)[C@@H](C)[C@@H]3[C@H]2O)CC1 30884204 GFAOSOYTERUXJP-CCDHNYAISA-N 487.660 5.034 0 40 JKAB biogenic,in-vitro Clc1ccc(OCc2sc3ccc(Br)cc3c2CN2CCOCC2)cc1 31947995 FSVTYSFQGSXHLX-UHFFFAOYSA-N 452.801 5.728 0 40 JKAB CCOc1ccc(-c2nc(-c3cccc(NS(=O)(=O)c4cccs4)c3)no2)cc1OCC 32501735 PIMFXWGRXBAWCY-UHFFFAOYSA-N 471.560 5.063 0 40 JKAB O=C(Nc1ccccc1N1CCCC1=O)c1oc2ccc(F)cc2c1-c1cnn(-c2ccccc2)c1 32913485 CPGGUJFTAIEZLH-UHFFFAOYSA-N 480.499 5.804 0 40 JKAB CCn1ncc2c(C(=O)Nc3ccc(Cl)cc3C(=O)N3CCCC3)cc(-c3cccs3)nc21 32931717 FCGGRZOVXUFVOP-UHFFFAOYSA-N 479.993 5.321 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(F)c(F)c3)c2c1 32985747 STVCBOKDTQQJQN-UHFFFAOYSA-N 462.452 5.374 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)Nc1ccc(C)c(OCc2cc(=O)n3cccc(C)c3n2)c1 33067938 HLRCTYZNRCXPGD-UHFFFAOYSA-N 462.937 5.496 0 40 JKAB CC(C)Cn1c(SCc2c(F)cccc2Cl)nc2cc(C(=O)NC(C)C)ccc2c1=O 33076968 PUMXYMREGCQCRF-UHFFFAOYSA-N 461.990 5.276 0 40 JKAB COc1c(I)cc(C(=O)Nc2cccc(C)c2C)cc1OCc1ccccc1 33706979 MNSSNVSFCYDBNQ-UHFFFAOYSA-N 487.337 5.748 0 40 JKAB Cc1ccc(C(=O)O)cc1NC1=NC(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)S1 35042604 GIDQNAFNENLUTE-LPYMAVHISA-N 478.957 6.008 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c(CCc2ccccc2)nc2ccccc21)[C@@H](C)COC 35167716 FFRHWEYRXAFPTC-QHCPKHFHSA-N 469.629 5.760 0 40 JKAB CCOc1c(Br)cc(CNc2ccc(Cl)c(Cl)c2)cc1Br 37200370 OEGLLEWTQNEXHR-UHFFFAOYSA-N 453.989 6.529 0 40 JKAB Cc1cc(C)cc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(C(F)(F)F)cc3)no2)c1 38651830 KGXILZPADOTOHW-UHFFFAOYSA-N 493.532 5.926 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 39772172 JVVKZNVTBUECJI-UHFFFAOYSA-N 465.062 6.791 0 40 JKAB O=C(Nc1ccc(CNC(=O)[C@@H]2CC=CC[C@@H]2c2nc3ccccc3s2)cc1)c1ccco1 40062101 KLZCMOOENQFSMB-UXHICEINSA-N 457.555 5.508 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CNc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F 40155660 OJHRJASUWYRGFL-UHFFFAOYSA-N 477.870 5.670 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 43755308 HGAGUNQBLPIYIQ-AREMUKBSSA-N 486.664 5.676 0 40 JKAB O=C(Oc1ccccc1Cl)c1cc(C(F)(F)F)cc(C(=O)Oc2ccccc2Cl)n1 43804435 KILPPDKUARUESI-UHFFFAOYSA-N 456.203 5.846 0 40 JKAB FC(F)Oc1ccc(-n2c(-c3ccc(Cl)c(Cl)c3)cnc2SC2CCCC2)cc1 44088249 MJGMQHZMJRRCHV-UHFFFAOYSA-N 455.357 7.482 0 40 JKAB Cc1ccc(Cn2c(SCc3ccc(Cl)cc3)nc3c(sc4ncccc43)c2=O)cc1 45924299 MCNGPMZRHIWXFP-UHFFFAOYSA-N 464.015 6.309 0 40 JKAB CC(C)C[C@@H]1N[C@H](C(=O)NCc2ccccc2)Cc2cn(Cc3ccncc3)c3cccc1c23 49171619 UKBGCVSFOHJGPP-UIOOFZCWSA-N 452.602 5.003 0 40 JKAB biogenic,in-vitro COc1cc(NCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)cc(OC)c1OC 57744598 YRLWAXQHWPQITQ-HXUWFJFHSA-N 450.560 5.005 0 40 JKAB O=C(c1cc(F)ccc1Br)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1 58224572 IVLBGGKWAYNLLA-CYBMUJFWSA-N 464.722 5.311 0 40 JKAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)COc3ccc(C(F)(F)F)cc3)n2)cc1 59274937 FFXVTTUDRKKLIC-CYBMUJFWSA-N 463.481 5.044 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2cc(C)ccc2C)cc1 59472982 KIKFRDHIWIIUKH-UHFFFAOYSA-N 484.621 6.260 0 40 JKAB Cc1ccccc1OCc1nn(CN2CCN(c3ccccc3)CC2)c(=S)n1-c1ccccc1 59497653 QIYLTHCFILQTHU-UHFFFAOYSA-N 471.630 5.070 0 40 JKAB COc1ccc2[nH]c(CCN3C(=O)c4[nH]nc(-c5ccccc5)c4[C@H]3c3ccccc3OC)cc2c1 66087590 AZNPOBYWIZWWGZ-MUUNZHRXSA-N 478.552 5.363 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1ccc(Cl)cc1F 67217644 GMFSCFMXEKFWIY-UHFFFAOYSA-N 481.908 5.249 0 40 JKAB Cc1cc(C)cc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2cccc(C)n2)c1 67294656 DCTHAIKPPGXXCS-PNHLSOANSA-N 462.347 6.000 0 40 JKAB Nc1c(Br)cc2nc(-c3cccc(I)c3)oc2c1Br 70461357 DJMZHDVQDCYGLW-UHFFFAOYSA-N 493.924 5.207 0 40 JKAB COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNCc4ccc(NC(C)=O)cc4)C=C3C)[nH]c2c1 77262153 XKWKWUHCEVMLHO-FXSPECFOSA-N 474.649 5.717 0 40 JKAB biogenic,in-vitro O=C(NOCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1)c1ccccc1 95947484 HBCNRPSACIRPHR-DCLJBZIWSA-N 465.553 5.171 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C2/N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cs1 96635065 DWXAGWXSHJCWBS-VCHYOVAHSA-N 458.326 5.479 0 40 JKAB CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 101131243 RWOJXXMELXBCQV-QKDODKLFSA-N 486.568 5.234 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c3cc(Br)ccc3n2)cc1 101987122 HCEJKWOPQZQTPB-SVVKQXANSA-N 491.473 7.342 0 40 JKAB Cc1cc(C)cc(OC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](c5ccccc5)CC[C@H]4C3=O)c2)c1 102099213 OOKIURRGWGGKCX-QGDZQMKYSA-N 453.538 5.596 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(-c4cccc(Cl)c4Cl)o3)C2=O)cc1 106782070 MTILTRKCOKVWHB-MOSHPQCFSA-N 474.365 6.677 0 40 JKAB Clc1ccc(NC(NCc2ccc(Br)cc2)=C(c2ccccc2)c2ccccc2)cc1 107680345 SMADKLPEWMYYTO-UHFFFAOYSA-N 489.844 7.721 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC 107813122 GLNKCVMKEKGECS-JFENUBAZSA-N 492.956 5.340 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc3ccccc23)cc1 138653054 PPULXVMVQDVSEJ-UHFFFAOYSA-N 490.556 5.087 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 222565422 XURYSDUDGOFFPG-CVDCTZTESA-N 461.071 5.338 0 40 JKAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1cccc2ccccc12 222852061 CGXOCHSJHDTDFC-UHFFFAOYSA-N 482.964 5.144 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 222929319 VJBVWWSIYWLWAN-KRWDZBQOSA-N 465.421 5.484 0 40 JKAB CC[C@H](NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl)c1ccc2c(c1)CCCC2 223095099 QYOOCNQVLUPEFK-SANMLTNESA-N 497.060 6.209 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 223132619 UCHFCTJQNMANCP-MHZLTWQESA-N 474.670 5.313 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 223251202 ZHTIHXWMLVZFCJ-WOJBJXKFSA-N 495.461 5.867 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 223886376 GYSHCBGORWTUSG-HSZRJFAPSA-N 463.449 5.876 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1 223918655 ARXKZZYCNXXMLJ-FTJBHMTQSA-N 498.608 5.371 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 223920183 SPIARIXGSPFMNV-GFCCVEGCSA-N 462.204 5.396 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NCC(C)C 224140162 MHJBSIMUTUTNJD-GOSISDBHSA-N 481.489 5.725 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Cl)s2)N1c1ccc(Br)cc1 224484170 QDSCCANDFVONPZ-IAGOWNOFSA-N 450.814 5.736 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 224575703 XUMPGKQCDJJWIY-RPWUZVMVSA-N 494.542 6.077 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccccc1OC 224577156 VWFIFKVAUGVAHS-UHFFFAOYSA-N 480.775 6.885 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)NCC(C)C)cc1 224800876 SSSXZVGDCWVTCB-QHCPKHFHSA-N 479.448 5.514 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224805641 UOLMPMYUUNSECD-SSEXGKCCSA-N 482.668 5.935 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 224809388 NNZBBIRJAOHTEU-QGZVFWFLSA-N 463.405 5.238 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)c1 224832954 YFWSQNXCHGZXEN-JWQCQUIFSA-N 491.016 5.720 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 224839657 CJIZCWQVVXFWBS-RUZDIDTESA-N 491.503 6.629 0 40 JKAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225041669 INDXESDJQIPMCT-QGZVFWFLSA-N 467.462 5.213 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 225181270 UIHCFMDYIUXIJC-VWLOTQADSA-N 485.068 5.900 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 225226873 JDAGRRKHJPIMJF-IBGZPJMESA-N 471.439 5.166 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 225301387 OCDABSWPRRERBJ-ROUUACIJSA-N 495.447 5.493 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 225579653 NBSCGJQJWROEAZ-ITYLOYPMSA-N 468.509 5.277 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225666968 ARLIYSQJHQPOCH-BTYIYWSLSA-N 453.385 5.397 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1 225721379 BJFDKNSNYHZZNC-JOCHJYFZSA-N 491.495 5.323 0 40 JKAB Cc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975271 DTWKDDIWTDUQLP-UHFFFAOYSA-N 453.011 6.029 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)ccc1Cl 227542633 WVNTWKWDEUVFCF-MYYWXDOXSA-N 486.999 6.675 0 40 JKAB CCCCOc1ccc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)cc1C(C)C 231426837 CJZYALQYFVFPQJ-UHFFFAOYSA-N 464.631 5.788 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408533216 QBWHMJKJTDPCAP-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB Fc1ccc(COc2ccc(Br)cc2CNc2ccc(Br)c(Cl)c2)cc1 408556545 KOSQRUHWEPURDP-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB Clc1cc(NCc2ccc(OCc3cccc4ccccc34)cc2)ccc1Br 408560635 ZZSZWQZSEYCIQU-UHFFFAOYSA-N 452.779 7.447 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)Cc2ccccc2)cc1Cl 408581969 BFUKZISHPPSZMV-UHFFFAOYSA-N 487.021 5.103 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 408584527 QWNINVCSPDGVMK-UHFFFAOYSA-N 450.604 5.168 0 40 JKAB O=C(Nc1ccccc1Br)c1cc(Br)ccc1OCc1ccccc1 408587698 TVUHBVNPTLRJQI-UHFFFAOYSA-N 461.153 6.043 0 40 JKAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21 408596081 OECNAZJTYKURJS-UHFFFAOYSA-N 488.638 5.819 0 40 JKAB CCc1nnc(S/C(=C\c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C(=O)O)o1 408630500 APCJSODFUNPMSF-PLRJNAJWSA-N 493.588 6.975 0 40 JKAB Cc1c(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)c2ccccc2n1Cc1ccc(Cl)cc1 408633417 KKBZGMJDUJBQHQ-OYKKKHCWSA-N 473.985 6.746 0 40 JKAB CCn1c(S/C(=C\c2cc(Cl)ccc2OC)C(=O)O)nnc1-c1ccc(Cl)cc1 408634714 WUDINDBUMLMGOI-BOPFTXTBSA-N 450.347 5.498 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1cc(C(F)(F)F)ccc1Cl 408666166 GHQSNVSUDUHCEE-UHFFFAOYSA-N 497.684 5.566 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 408668281 DHPDWQRZVJIXPU-UHFFFAOYSA-N 459.716 6.008 0 40 JKAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408695181 MBTFZZBVLHMFKS-UHFFFAOYSA-N 461.008 5.814 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2cccc(Cl)c2)cc1 408699264 SMISSDGIOBLVHA-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1 408738929 XEBSSWXKZPWYIO-JOCHJYFZSA-N 497.576 5.743 0 40 JKAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(C)cc1 408780044 QWZOJCQGPWJEPX-ASZNLBCTSA-N 474.626 6.135 0 40 JKAB O=C(CCSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408924372 HPAUCSOQGQPMKV-UHFFFAOYSA-N 464.971 5.401 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(C)cc3)N2[C@@H]1c1cccc(Cl)c1Cl 408985859 BGVYBYDUECYSRA-OAQYLSRUSA-N 459.398 6.597 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 409003460 GZDFCJZATPXUPK-UHFFFAOYSA-N 475.825 5.609 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C1=O 409008840 LZIUGFHYSPMUCO-QPNANDPSSA-N 482.989 5.639 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)Cc2ccccc2F)cc1 409075699 ZDIZSQIHDRSGDK-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1F 409082162 PLTXTCBPTCMZJV-NDENLUEZSA-N 474.985 5.457 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/C(=O)N(C4CCCCC4)C(=S)N3C)cc2Br)cc1 409083059 RVSZMHIKUNEFAW-JCMHNJIXSA-N 499.474 6.069 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cc(Cl)ccc4C)C(=O)[C@H]32)c2ccc(C)cc2)cc1 409084747 QHLNJMZICWQYAA-ALMNYQQGSA-N 480.007 6.689 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 409089919 NOURBSMKYHJRLE-UHFFFAOYSA-N 456.995 5.040 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)c2ccccc21 409121353 YBCFWGLSZNOGAL-BKUYFWCQSA-N 468.380 6.878 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409138872 JDFGNDFYUMRTJZ-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)N1CCCc1ccccc1 409146379 SJTBXZJQSBGGQO-VFCFBJKWSA-N 479.601 7.088 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1OC 409170418 VOHLUUFTFDMOHQ-GNKPEBMXSA-N 474.966 5.201 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cc1 409177931 HFTSLDRUBMGQFH-UHFFFAOYSA-N 462.505 6.104 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccccc3)cc2)C1=O)Nc1ccccc1Cl 409242936 WVEDJQAPAKATRJ-KGENOOAVSA-N 480.998 6.166 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Cl)cc1)c1ccccc1 409246010 CKRRDTCERLQAKD-MRXNPFEDSA-N 477.413 5.604 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCC(=O)Nc1ccccc1 409250453 MBHDRSBMMXSVDD-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1 409333388 GUVZUPGIHZCPEX-SZPZYZBQSA-N 484.646 6.858 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(COc4c(C)cccc4C)o3)n2)cc1 409341052 DHFANERCPFZOPD-UHFFFAOYSA-N 466.588 5.428 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1 409345076 KHBURZGDZSOOOY-GNKPEBMXSA-N 474.966 5.201 0 40 JKAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)o2)cc1 409351750 WNJSHXLGSXNXPV-JCMHNJIXSA-N 481.957 6.798 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Br)cc2)n1C 409365356 ZEKBXHUGCHZGHP-SFHVURJKSA-N 493.858 5.650 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1 409374467 QKBGNGSWFNFEEA-STZFKDTASA-N 452.576 5.466 0 40 JKAB Cc1cnc(Nc2cccc(C3CCN(C(=O)C4(NC(=O)CC(C)C)CCCCC4)CC3)n2)s1 585263464 KOZXIYDDBAXIHC-UHFFFAOYSA-N 483.682 5.161 0 40 JKAB C[C@@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccccc3)ccc2O1 585268334 ZKGPAHWXWLPWCO-HHHXNRCGSA-N 463.961 5.393 0 40 JKAB CCOCCCNC(=O)COc1cccc([C@@H]2OC[C@@H](c3ccc(Cl)cc3)C[C@H]2C(C)C)c1 585293282 TZUPQNDSQAJNOW-LNBJVWSJSA-N 474.041 5.779 0 40 JKAB CC(C)c1nc2ccc(C(=O)N3CCCCCCCCN(C(=O)C4CC4)c4ccccc4C3)cc2[nH]1 643557284 LWKBWVLSPSLYEY-UHFFFAOYSA-N 486.660 6.426 0 40 JKAB Cc1ncccc1C(=O)N1CCN(C(C)C)CCCN(C(=O)CCc2ccccc2)c2ccccc2C1 643567295 YBNSDXHHXINXBU-UHFFFAOYSA-N 498.671 5.112 0 40 JKAB COc1ccc(CNC(=O)c2ccc3c(c2)CN(C(C)C)CCCCCCCN3C(C)=O)cc1 643578784 RHONOTGZTPQICV-UHFFFAOYSA-N 465.638 5.153 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@@]4(C)[C@@H]3CC[C@@]12C 1076430869 UVZUFUGNHDDLRQ-QGRFRJTBSA-N 490.772 9.253 0 40 JKAB Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)CC3)n2)s1 2037834883 CUAFMNWMXCKGEU-FPOVZHCZSA-N 499.681 5.380 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)c4ccccc4C)cc3)n2C)c(C)c1 669514 JKBUEHIHPWFBKM-UHFFFAOYSA-N 485.613 5.390 0 40 JKAB CCC(=O)N1N=C(c2ccc(Br)cc2Br)C[C@H]1c1ccc(OC)c(OC)c1 688053 DYMVGVPZCFQIAA-KRWDZBQOSA-N 496.199 5.317 0 40 JKAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2)N(Cc1ccccc1)Cc1ccccc1 865733 UZZPMOYKALRMDQ-NFBKMPQASA-N 496.558 6.448 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1)N1CCCc2ccccc21 872691 GFNYMNVFRUQLEI-UHFFFAOYSA-N 461.978 5.054 0 40 JKAB C[C@@H](Sc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)Nc1ccccc1 917462 AGJYBEZNERQBGS-QGZVFWFLSA-N 463.994 5.652 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)cc1 922033 FHOMQQKVYFWVKP-MHZLTWQESA-N 494.632 5.657 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2nn(-c3ccc(C)cc3)nc2c1 1312050 CQMJVNTWYOANAK-BJMVGYQFSA-N 453.329 5.696 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 1325956 PAWWRYAYPOOXLI-JOCHJYFZSA-N 469.054 5.173 0 40 JKAB Cc1nc(N2CCN(C(=O)NCc3ccccc3)CC2)c2c3c(sc2n1)C[C@H](C(C)(C)C)CC3 1357318 MKPPSEVEZIJNKR-HXUWFJFHSA-N 477.678 5.183 0 40 JKAB CCOc1ccc(C(C)C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12 1430189 FRKBFIIHYBMNQP-UHFFFAOYSA-N 484.540 5.418 0 40 JKAB Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(=O)c4ccccc4)c2)C3=O)c1C 1445588 QVVMGGQQAMQBDH-UHFFFAOYSA-N 474.516 5.587 0 40 JKAB CCC(=O)C(CCN1CCC2(CCCc3ccccc32)CC1)(c1ccccc1)c1ccccc1 1640528 ZVFXEHSJPKPKDW-UHFFFAOYSA-N 451.654 6.712 0 40 JKAB O=C(c1ccccc1)N1[C@H](c2ccccc2)[C@]1(c1ccccc1)C1(c2ccccc2)SCCCS1 1664241 OWEWDXOMHOASRU-HHBXEGSDSA-N 493.697 7.502 0 40 JKAB CCc1ccc2oc(-c3ccc(OC)cc3)c/c(=N\c3ccc(N4CCC(C)CC4)cc3)c2c1 1892577 KUFDXXIWXDXRHT-CCFHIKDMSA-N 452.598 7.140 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1 2069723 SDWNCNNPPSPTSP-UHFFFAOYSA-N 470.956 6.910 0 40 JKAB CCCCSc1nnc2c(n1)O[C@H](c1ccc(C(C)(C)C)cc1)Nc1ccc(Br)cc1-2 2113785 OPWYEYGXSUBDDZ-OAQYLSRUSA-N 499.478 6.994 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nnc2-c2ccccc2Cl)cc1 2227212 WGOXTCVDILMKSK-UHFFFAOYSA-N 477.033 6.750 0 40 JKAB COc1ccc(-n2c(COc3ccccc3)nnc2SCc2c(Cl)cccc2Cl)cc1 2232948 SMLRRPDTGZETOC-UHFFFAOYSA-N 472.397 6.454 0 40 JKAB Cc1cccc(-n2c(SCCc3ccccc3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)c1 2314075 CEULVFVZOBBSEI-QFIPXVFZSA-N 476.667 6.188 0 40 JKAB Cc1ccc(NC(=O)c2c(N)n(-c3cc(Cl)cc(Cl)c3)c3nc4ccccc4nc23)cc1C 2319956 JDCFBGMBDRWUGT-UHFFFAOYSA-N 476.367 6.332 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccc(F)cc2)C[C@@H](c2ccc(C)cc2)N3)cc1 2423166 WQPRQOKXJIPKOR-QQSUUACUSA-N 483.547 5.532 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1 2630500 ZLFHMWSMLUDZOF-UHFFFAOYSA-N 473.440 6.212 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3C)c2=S)cc1 2632543 FWHGBAVJAVODOZ-UHFFFAOYSA-N 465.022 6.130 0 40 JKAB Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Oc3ccccc3)c2)nc1 2703430 LRURJDVBCFMMKM-SANMLTNESA-N 460.489 6.039 0 40 JKAB CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12 3184961 XXOHBESAEHRTJG-UHFFFAOYSA-N 473.978 5.721 0 40 JKAB COc1cccc(NC(=O)/C(=C/c2ccccc2OC(F)F)c2ccc(-c3ccccc3)cc2)c1 3213073 AAPWMXNCEKLCMY-NLRVBDNBSA-N 471.503 7.143 0 40 JKAB CCCc1ccc(-c2nn3c(C(=S)NCCOC)c(-c4ccccc4)c4c3n2CCCC4)cc1 3243440 SGNOOBJQQDLBFT-UHFFFAOYSA-N 472.658 5.670 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)Cc2c(Cl)cccc2Cl)cc1 3247122 VLHDLTJGPBJZIR-UHFFFAOYSA-N 471.384 6.264 0 40 JKAB Cc1cc(Nc2nc3ccccc3nc2N2CCN(c3ccccc3F)CC2)n(-c2ccccc2)n1 3272310 NVEAXNHXUJATLK-UHFFFAOYSA-N 479.563 5.333 0 40 JKAB COC(=O)c1ccc(COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)cc1 3287047 XIGUOPBMAQIQPP-JQIJEIRASA-N 498.535 5.100 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)CSc2nnc(Nc3cccc(C)c3C)s2)c2ccccc21 3296140 FSTPUGQKGFCRKM-UHFFFAOYSA-N 498.677 7.515 0 40 JKAB Cc1cccc(Oc2ccccc2NC(=O)c2oc3ccccc3c2CSCc2ccccc2)c1 3330277 JSIVGLRCRUOEIY-UHFFFAOYSA-N 479.601 8.219 0 40 JKAB Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(CC(=O)Nc3ccc(SC(F)F)cc3)C2=O)cc1 3352498 VPGPOFGZTXGJIO-UHFFFAOYSA-N 495.551 5.052 0 40 JKAB CCn1c(SCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)nnc1-c1cccs1 3354709 TXBIGTXPCGOBBL-UHFFFAOYSA-N 480.615 5.197 0 40 JKAB CCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C)cc1C)c1ccccc12 3368501 YBQJUBMJINYQJB-UHFFFAOYSA-N 479.598 6.659 0 40 JKAB CC(=O)c1c(C)nc(-c2sc3nc(-c4ccccc4)nc(Nc4nc(C)cc(C)n4)c3c2C)nc1N 3771819 QQUOACRMJVLSAZ-UHFFFAOYSA-N 496.600 5.367 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2ccc(Br)cc2)o1 4109806 QOAOAMPYJYIQTJ-UHFFFAOYSA-N 479.296 6.580 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 4109821 BBFNURFRKXNSOM-UHFFFAOYSA-N 465.541 5.467 0 40 JKAB c1ccc(C(c2ccccc2)c2cc3c(c4ccccc24)OC(c2ccccc2)(c2ccccc2)O3)cc1 4537382 NKIOWSBHQAFGFQ-UHFFFAOYSA-N 490.602 8.693 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)Nc3ccccc3CC)cc2c1 6135511 HDHSORXHUVYUQY-UHFFFAOYSA-N 471.626 5.888 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1 6443285 LFWKPGQWLWQNHN-UHFFFAOYSA-N 463.006 5.859 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3ccccc3)c3c4c(sc3n2)CCCC4)cc1 7060385 LWERGOJDMZRFHJ-UHFFFAOYSA-N 461.612 5.977 0 40 JKAB COc1ccc(/C=C/C2=NN(c3ccc(Cl)cc3Cl)[C@@H](c3ccccc3OC)C2)cc1 8397284 YAZKNVSOJJSCQP-QQRRWSATSA-N 453.369 7.031 0 40 JKAB Cc1ccc([C@@]23C[C@H](C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)[C@@H]3Oc2ccccc2)cc1 8452082 IXHRDQVXIDVSPC-MWYIXNDJSA-N 488.587 6.124 0 40 JKAB COc1ccc(OC)c(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 8686988 UCTNZKRMDXDADH-UHFFFAOYSA-N 462.615 5.049 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CN3CCC[C@@H]3c3cc(OC)ccc3OC)cs2)cc1 8723524 FDOUGVXKPCTVQT-XMMPIXPASA-N 465.619 5.744 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1 8831435 PUKCEMMRRZGGMJ-LICLKQGHSA-N 457.599 5.518 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3O)nc2c1 8832859 GGTQUEGZJHDMLO-UHFFFAOYSA-N 489.553 5.222 0 40 JKAB CCOc1ccccc1NC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CCCC2 8843020 ZAHMGDVSDWXJNU-UHFFFAOYSA-N 485.005 5.949 0 40 JKAB COc1ccc(-c2csc(-c3c(N)c(C(=O)c4ccc(C)c(C)c4)n4ccccc34)n2)cc1 8844891 CWTUWONJTPBTBZ-UHFFFAOYSA-N 453.567 6.168 0 40 JKAB COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)C(=O)c2c(F)cccc2F)cc1 8873534 UNILZABWPGLONE-UHFFFAOYSA-N 459.802 5.226 0 40 JKAB CCn1c(S[C@H](C)c2nnc(-c3ccccc3)o2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9056256 YUYGSHPKMBUFIB-QGZVFWFLSA-N 497.646 5.134 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 9068550 RMXLBPVTQCWNGR-JDXGNMNLSA-N 470.613 7.287 0 40 JKAB O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1)NC1CCCCC1 9130957 WGMSWOCDLKYPIV-UHFFFAOYSA-N 495.615 5.955 0 40 JKAB Clc1ccccc1-c1nc(N2CCN(c3ccccc3)CC2)nc2ccc(Br)cc12 9260858 FWOCNMFVLUKQDR-UHFFFAOYSA-N 479.809 6.039 0 40 JKAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N12 9281030 CVIBHWZTMFBMQU-GFQWBHFJSA-N 482.967 5.211 0 40 JKAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1 9284112 DYDCTXJKBCRKIS-UHFFFAOYSA-N 497.020 5.021 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1cccc(F)c1 9291612 BTMFSNWJQHGSAJ-NJDAHSKKSA-N 457.288 5.184 0 40 JKAB O=C(c1cccs1)[C@H]1C(c2ccccc2OCc2ccccc2)=NO[C@]12C(=O)Nc1ccccc12 9409903 BLCBUVGNPIGVHO-YWEHKCAJSA-N 480.545 5.408 0 40 JKAB FC(F)(F)c1ccc(Sc2nnc([C@@H]3COc4ccccc4O3)n2-c2ccccc2)nc1 9438890 JSCCEPPZRDHPTK-SFHVURJKSA-N 456.449 5.345 0 40 JKAB COc1ccccc1[C@H](Nc1ccccc1)[P@@](=O)(OC1CCCCC1)c1ccc(N(C)C)cc1 9465971 SFKXHFRFVOIZQP-MYVCOICNSA-N 478.573 6.825 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)N[C@@H](c1ccc(F)cc1)c1cccs1 9589186 PLUAYHLONINNBR-BVAGGSTKSA-N 458.558 5.654 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cc(-c2ccc(Br)cc2)on1 9597817 RBYUKFMPGGNDKC-UHFFFAOYSA-N 485.769 5.871 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)c3)nn12 10010346 OEVXGMKIZQSJRA-NSHDSACASA-N 492.388 5.137 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1ccc(OC(F)(F)F)cc1 11502710 KCWYUKGSNJBNJN-LBPRGKRZSA-N 486.903 5.065 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(C(C)C)cc2)cc1 12193952 HWFOQFCNLHAWOX-AZGAKELHSA-N 451.397 7.668 0 40 JKAB Cc1ccc(NCCC(=O)c2ccc(C(=O)CCNc3ccc(C)c(Cl)c3)cc2)cc1Cl 12462327 UZLVHDSJKLZOCZ-UHFFFAOYSA-N 469.412 6.980 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 12464286 QLHASNUUQUCMTL-UHFFFAOYSA-N 457.770 5.085 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2ccco2)cc1 12478661 ZULVZYKGOQCSNW-SANMLTNESA-N 460.574 5.163 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12521566 RYTBFIDGFMRAKI-UHFFFAOYSA-N 498.332 5.949 0 40 JKAB CCOc1c(Br)cc(Cl)cc1NC(=O)CCc1nc(-c2ccsc2)no1 12774193 NLGNPDUMKYFKAW-UHFFFAOYSA-N 456.749 5.184 0 40 JKAB COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c1 12860797 FHVRGUDAYULVOA-AJBWBGHYSA-N 463.618 5.735 0 40 JKAB biogenic O=C(C1CCN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)CC1)N1CCCCC1 12877056 KJDXIADJNYENBV-UHFFFAOYSA-N 483.641 5.649 0 40 JKAB Cc1ccc(C)c(CSc2nnc(-c3csc(-n4nc(C)cc4C(F)(F)F)n3)n2C)c1 12954259 UBGYNBNLDAJIKJ-UHFFFAOYSA-N 464.542 5.361 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3cccc(OC)c3)n(-c3ccc(Cl)cc3)c2=S)cc1 13072653 SPYCWDXPUPBIHM-UHFFFAOYSA-N 481.021 5.830 0 40 JKAB O=C(c1cc(Cl)ccn1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 13108617 WWETVZDLXWLDIA-CQSZACIVSA-N 468.793 5.991 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 13141663 FBJWZDLTEWHTHE-UHFFFAOYSA-N 491.638 5.374 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c1 13498308 WTWINQOLHWHNLE-MHZLTWQESA-N 474.626 5.635 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 13500180 SHKBEZQDYOOQSS-SANMLTNESA-N 492.668 5.705 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)c1ccccn1 13502168 WJZNYUZZCGLBEL-SANMLTNESA-N 459.565 5.362 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2ccc(Cl)cc2C)cc1)S(=O)(=O)c1ccc(C)cc1 13585320 VWLBRMNACCOCGZ-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 13669301 AOYPDQMQXYRGGO-FQEVSTJZSA-N 499.076 6.019 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1Cl)c1ccccc1 13684347 KTIKPDRGXIPPJS-HNNXBMFYSA-N 487.781 5.611 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(NC(=O)c5cccc(C)c5)c4)nc3c2)c1 13946265 PYSXUUPJVLFPKR-UHFFFAOYSA-N 475.548 6.925 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1Cl 14272761 FZCMULIBVQIJOZ-UHFFFAOYSA-N 469.372 6.420 0 40 JKAB CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1 14273512 PTWBJKJZCIUWCQ-UHFFFAOYSA-N 472.372 5.564 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccc(OC)cc4)cc3n2)cc1 14275796 MVTMSHUOHWYSBC-LFIBNONCSA-N 499.640 5.607 0 40 JKAB CN(c1ccc(OC(=O)c2cc3c(s2)CCCCC3)cc1)S(=O)(=O)c1ccc(F)cc1 15525595 NAPDBLRIFZFRKQ-UHFFFAOYSA-N 459.564 5.200 0 40 JKAB Cc1ccc(-c2nc(SC(=O)c3ccc(Cl)cc3)c(Nc3ccc(Cl)cc3)s2)cc1 16311185 OTZSPHSUTVLESC-UHFFFAOYSA-N 471.434 8.101 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)cc1 17271256 RQRNJYYYGFILSF-UHFFFAOYSA-N 499.615 6.628 0 40 JKAB Cc1ccc(-c2[nH]c(-c3ccc(Br)cc3)nc2SCC(=O)Nc2nccs2)cc1 20182369 CVWZCVWHFVAXML-UHFFFAOYSA-N 485.432 6.002 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1 20489352 MYQMEJILHXPJFV-UHFFFAOYSA-N 468.644 5.503 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccccc3OCC)CC2)N=C1c1ccc(Cl)cc1 20578352 MZLRZAVEQPXSJM-UHFFFAOYSA-N 485.053 6.107 0 40 JKAB COc1ccc([C@H](CNC(=O)C[C@@H](NC(C)=O)c2ccc(C)cc2)c2c[nH]c3ccccc23)cc1 21327694 XSABSWNBNZTKEC-LBNVMWSVSA-N 469.585 5.001 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1csc(-c2ccsc2)n1)c1ccccc1 21998275 QIWHFISYBGZGSN-OAQYLSRUSA-N 464.568 5.725 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2c(-c3cccc(F)c3)csc2C(=O)NCc2ccco2)c1 23126961 LRANTPASUYZUPH-UHFFFAOYSA-N 484.574 5.211 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2ccccc2c1=O 23545118 LKRPEYDTJAXSEC-UHFFFAOYSA-N 465.962 5.087 0 40 JKAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCc2sccc2[C@H]1c1cccs1 23855552 XEVKSYMXBMSUGW-DEOSSOPVSA-N 485.634 5.210 0 40 JKAB CC(=O)N(c1nc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)cs1)c1cccc(C)c1C 23989996 VLCBUHYCUJGANC-HXUWFJFHSA-N 476.671 6.434 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3cc(Br)c(O)c(OC)c3)ccc2OC(F)F)cc1 24831774 RQZHPJLYJKKCFV-UHFFFAOYSA-N 494.288 5.693 0 40 JKAB CCCC(=O)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(Br)cc4)nn13)CCCC2 27526025 GDSXKUSDZYCTMB-UHFFFAOYSA-N 492.417 6.560 0 40 JKAB C[C@H](c1nnc(SCc2noc(-c3ccc(Cl)cc3)n2)n1-c1ccc(F)cc1)N(C)C 28187045 OJZXQYHEBCXYJK-CYBMUJFWSA-N 458.950 5.025 0 40 JKAB Cc1c(C(=O)NC[C@@H](c2ccc(C(C)(C)C)cc2)N2CCCC2)oc2ccc(Br)cc12 28291790 DZVCBJASUCJYFI-QFIPXVFZSA-N 483.450 6.368 0 40 JKAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)NC[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 28804053 KSTAYNRDCSOSJB-LVXARBLLSA-N 491.639 5.934 0 40 JKAB O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116496 PJHQRIJCETZENM-IZZDOVSWSA-N 494.370 5.489 0 40 JKAB CC(C)CCCCCCCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)OCCCCCCCC(C)C 32180406 XRFYGUOAWVKOCQ-UIOOFZCWSA-N 450.704 7.648 0 40 JKAB in-vitro CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 33716502 WRLCEOHDFVHUFH-LAUBAEHRSA-N 452.624 5.126 0 40 JKAB OCCn1ncc2c1CCC[C@H]2Nc1nc(CSc2ccccc2)nc2sc3c(c12)CCC3 36395462 HXEWNBDUQZMSCP-LJQANCHMSA-N 477.659 5.151 0 40 JKAB Cc1nn(-c2ccccc2)c2c1C[C@@](C(=O)c1ccccc1)(c1nc3ccccc3s1)[C@@H]1CCCN21 36437840 BREZEECEHGBAQI-FREGXXQWSA-N 490.632 6.136 0 40 JKAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)c(C)c1 36623053 YDVTVVFXBZWUSC-UHFFFAOYSA-N 481.021 5.685 0 40 JKAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1 40135657 QLAJCSMBBSMIIZ-UHFFFAOYSA-N 454.889 5.009 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc(F)ccc4s3)cc2)cc1OC 40157753 HWYRMBOSUIHOJD-UHFFFAOYSA-N 486.546 5.111 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)cc1 40717304 KYQCLPQZWJULSJ-UHFFFAOYSA-N 487.625 6.726 0 40 JKAB Cc1ccc(OCCCOc2ccc(Cl)c(C)c2)c(/C=C2/N=C(c3cccs3)OC2=O)c1 41082749 MYKMRAKDXGMTKV-RCCKNPSSSA-N 467.974 6.211 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)N[C@@H](CC(C)C)c1ccccc1)S(C)(=O)=O 44880633 DAKKQDJSGOAXEI-NRFANRHFSA-N 451.032 5.098 0 40 JKAB Cc1c(-c2csc(Nc3ccc(F)cc3)n2)sc2[nH]c(=O)n(-c3ccccc3)c(=O)c12 73667200 SHHPAQMFOUDXJC-UHFFFAOYSA-N 450.520 5.055 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cc3ccccc3n(CC(C)C)c2=O)S1 96117118 WOULCWZTVNBZRU-AVRDEDQJSA-N 480.634 5.164 0 40 JKAB COc1ccc(-n2c(/C(=C/Nc3cccc(C(F)(F)F)c3)[N+](=O)[O-])nnc2C(F)(F)F)cc1 100344552 DBUIYFXSBKDQKN-GDNBJRDFSA-N 473.333 5.001 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@@H](C)[C@@H]4C[C@@H]5CC[C@@H]4C5)cc3n2)s1 102004007 FMEAUWKTIKVAJF-NHIYQJMISA-N 462.541 5.594 0 40 JKAB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102740027 HRXCMALIDFAQLU-TWJOJJKGSA-N 490.531 5.064 0 40 JKAB CCNC(=S)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(C(=O)OC)cc1 102870400 JYNYMPAZJXZEED-HSZRJFAPSA-N 463.603 5.634 0 40 JKAB Cc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@H](C)Nc3nc(SCc4cccc(C)c4)nn32)cc1 107173575 XDMWIFHXJUQRKP-DCEDVJGZSA-N 483.641 5.846 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Br)ccc2Cl)c1C 107838660 HAOMFCNYMDAHSU-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB O=C1S/C(=C/c2c(Cl)cccc2Cl)C(=O)N1Cc1ccc(I)cc1 215206912 XBAAFMYQDHIUEG-OVCLIPMQSA-N 490.149 5.835 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 222552635 LORSPRORCVDVTN-IDISGSTGSA-N 460.618 5.503 0 40 JKAB CCOc1c(Br)cc([C@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc1OC 222658348 BPRMVLIEEKPIBW-ZMYBRWDISA-N 462.413 5.231 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccc(Cl)cc2)cc1 222994823 NHOQOXDUEDYTSP-JCMHNJIXSA-N 454.979 5.062 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 223211989 PZZBWWICSWDDKZ-QFIPXVFZSA-N 459.030 5.366 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223316672 RDEFVNDGKNUSBJ-LJAQVGFWSA-N 499.010 5.805 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 223372858 MEZMUYMHIORPRM-YIXXDRMTSA-N 474.670 5.642 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 223405380 QVIVSFAGRKFLPN-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1 223408949 HVTBYOCDSFDPKV-RTBURBONSA-N 460.422 5.087 0 40 JKAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223424549 OSTZNPQYVZEFDH-HHHXNRCGSA-N 463.021 5.959 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2c3c(cccc13)CC2 223482642 JTIWNJRBMZAMJP-UHFFFAOYSA-N 476.985 5.426 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(F)cccc1Cl 223482761 CEGZKZRKRXNPQZ-IDISGSTGSA-N 495.038 5.885 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 223538660 JHRKHNKAYCGSFP-FNZWTVRRSA-N 497.466 6.091 0 40 JKAB Cc1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1S(=O)(=O)Nc1cccc(C)c1C 223601938 CYCNBXYHUJDODR-UHFFFAOYSA-N 488.609 5.375 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 223640392 XURDZWZYHHRQHA-DEOSSOPVSA-N 459.030 5.531 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 223780727 UBRBLEYTBBZRPF-INIZCTEOSA-N 453.435 5.170 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223990866 AJZFPRABZFWCOI-DQEYMECFSA-N 498.564 5.175 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 224039481 PIIDPNPMSFEOJG-KRWDZBQOSA-N 465.421 5.484 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccc(Cl)c(C)c1 224204650 JFLFFMIHEJRAKS-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccccc1C(C)C 224236415 OYWYIAWJQYNYGL-UHFFFAOYSA-N 465.593 6.917 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)OC)cc2)cc1 224354427 LMNLPFOYEHNQIG-FTJBHMTQSA-N 482.609 5.398 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(=O)(=O)c2ccccc2)cc1 224472087 UFBNZURRNOJWFD-UHFFFAOYSA-N 492.626 5.163 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224590879 PXOVVNOWSYUMFU-NRFANRHFSA-N 483.461 5.179 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1cccc(OC)c1 224591124 LTTUVTHDZJAAFL-UHFFFAOYSA-N 459.586 5.768 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 224788962 PDFBTCCLJVZEAP-HHHXNRCGSA-N 458.577 5.067 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)c(OC)c1 224817155 LTMPAHOIMJERRY-SVBPBHIXSA-N 484.625 5.683 0 40 JKAB Cc1cccc(C(C)C)c1N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 224858042 XTZXVPHNIOVTDL-UHFFFAOYSA-N 478.614 6.203 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n(-c2ccccc2)c1C 224886041 CCNADLNGJALQDX-UIOOFZCWSA-N 489.044 6.334 0 40 JKAB O=C(NCc1ccc(F)cc1)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224948075 KABGHHKOKIYDDJ-UHFFFAOYSA-N 451.295 5.840 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1cccc2ccccc12 224954926 PPWGDYMLRAEJNJ-SSEXGKCCSA-N 496.626 6.076 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224974827 ZXYYEROMDMHUCR-MHZLTWQESA-N 460.593 5.150 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1Cl 225257941 WBDQXYVBQBTOJG-QGZVFWFLSA-N 479.846 5.369 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225490293 AKZFRPILKIMMIP-IBGZPJMESA-N 479.418 5.134 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 225508880 OBBOKOHSFJJZOZ-MHZLTWQESA-N 490.619 5.378 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 225529302 MGDJJDZUCKOOJB-WMZHIEFXSA-N 461.071 5.853 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCc3ccc(Cl)cc3)c2)cc1 225544906 BBGPBUKRQLONNS-UHFFFAOYSA-N 465.062 6.788 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 225641313 HDXPQSYJHFGXSN-QVKFZJNVSA-N 469.840 5.911 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(C(C)(C)C)cc1 225744946 ISBIXZZQABXALU-SFHVURJKSA-N 480.655 5.448 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 225756110 PXXKMVQCZDXVJU-LJAQVGFWSA-N 470.657 5.567 0 40 JKAB CCOC(=O)c1cc(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)ccc1Cl 225866437 BTCZXKGUBKASJV-UHFFFAOYSA-N 465.446 6.402 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2CCC[C@@H]2c2n[nH]cc2-c2cccc(Cl)c2)cn1 257252016 JTFPMCHWJGNGRV-JOCHJYFZSA-N 459.937 5.598 0 40 JKAB CC(C)c1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(C(F)(F)F)c3)N2)c1 257309408 UAUZOWAFEPPKKZ-HVCNVCAESA-N 498.593 6.606 0 40 JKAB Cc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccc(Cl)cc1 260842861 YBPUQGOZYVJDJC-HXUWFJFHSA-N 497.060 5.600 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(F)c2)cc1Cl 408583187 ZHTVNYHYYJFJPR-UHFFFAOYSA-N 499.329 5.357 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1Cl 408635710 HPCCHVJYMNLYKW-UHFFFAOYSA-N 488.993 5.038 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 408644753 RQYSEMHGKAXAMN-QGZVFWFLSA-N 465.347 5.541 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)CC1=O 408646190 TWSMAEZNUWRBOR-LJQANCHMSA-N 493.003 6.564 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Cl)c1Cl)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408658660 OHYIUMLXNHYGBP-AYJAPBJVSA-N 489.185 6.091 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccccc1C(F)(F)F)Nc1cccc(C(F)(F)F)c1 408666066 NOPOBLGYNSQXDD-UHFFFAOYSA-N 476.373 5.015 0 40 JKAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Br)cc2F)cc1 408677770 RJWCXCGJTKEGQE-UHFFFAOYSA-N 451.295 5.638 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1 408697685 LAOYDLXYKAQRKH-UHFFFAOYSA-N 495.808 6.726 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nc(-c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 408698961 QJPGLBRHLOUBMB-UHFFFAOYSA-N 487.332 6.241 0 40 JKAB O=C(Nc1cccc(F)c1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1 408699560 XVPQTUCGWCDSPW-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O)Nc1ccccc1F 408936768 PVMWRKPINUOMHG-VCHYOVAHSA-N 491.327 6.068 0 40 JKAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 408984664 JLJURKLAQGDTEE-SRZZPIQSSA-N 458.728 6.570 0 40 JKAB CCOc1cc(/C=C\[N+](=O)[O-])cc(I)c1OCc1ccc(Cl)c(Cl)c1 409087552 BPDNRVBHQGEEBX-WAYWQWQTSA-N 494.112 5.823 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(C)c2)cc1 409095534 CYZMSTVWRQWSOJ-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB Cc1ccc(Cl)cc1NCc1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1 409118970 QUHKUYHVAQOOQZ-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2F)c2ccccc21 409120512 WNPABLITZQBKAM-QNGOZBTKSA-N 466.350 6.464 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409135217 XQHYSBDESGJUBL-ISAVSCMOSA-N 473.414 6.998 0 40 JKAB CCOc1cc(OCC)c(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1Br 409142506 LRWKKXULJSWIJM-KGENOOAVSA-N 490.419 5.916 0 40 JKAB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)o2)c1 409147803 WGEBLAARFORWJT-XQNSMLJCSA-N 461.539 5.711 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC 409163422 RFEHXALRNQBUGB-KRWDZBQOSA-N 484.799 5.711 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)c2)o1 409177900 DAILYDABTXZAEN-UHFFFAOYSA-N 452.677 5.515 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc1OCC 409182373 KLVKIPUMYLITIC-JCMHNJIXSA-N 468.575 5.112 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)OCC(C)C)C3=O)c3ccccc32)cc1 409213566 PVDMPGBBXXPPKR-FMCGGJTJSA-N 462.571 5.234 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)C1=O 409245884 AKCMDOOEDJMWPI-FYJGNVAPSA-N 463.921 5.002 0 40 JKAB Cc1c(C=O)c(-c2nc(O)c3c4c(sc3n2)CCCC4)c(C)n1-c1ccc(Br)cc1 409265295 RYLSLYBEOIFPGZ-UHFFFAOYSA-N 482.403 5.925 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1cc2cccc(OC)c2o1 409339886 MLTYATJUDHSBQD-UHFFFAOYSA-N 456.955 5.412 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cc2cc(Br)ccc2o1 409356923 HHXVAYFNZPWHAY-UHFFFAOYSA-N 485.407 5.821 0 40 JKAB COc1cc(-c2nc(O)c3ccccc3n2)cc(Br)c1OCc1cccc(C)c1 575410806 BLSSDRLRCPHKFF-UHFFFAOYSA-N 451.320 5.661 0 40 JKAB CCCCCC(=O)N1CCCCCN(C)C(=O)c2ccccc2OC[C@H]1Cc1ccccc1 643560844 DIEDIZZYJUKNCN-XMMPIXPASA-N 450.623 5.342 0 40 JKAB COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(CCC(C)(C)C)CC3)C2)cc1 643581486 GWTBLOMYYVAKKM-UHFFFAOYSA-N 492.748 6.821 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1-c1ccc(Cl)cc1 639463 ZTOHFVXVPZAACA-UHFFFAOYSA-N 472.195 5.282 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCc3ccccc3)cc2c1 879560 IDQZYHGLEUHPIP-UHFFFAOYSA-N 475.589 5.143 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccccc2)c(C)c1 887054 WXYVFKVIKCMAJD-UHFFFAOYSA-N 471.630 5.844 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCCc4ccccc4)o3)cc2)cc1 897218 UDEYFSSLGJIPGE-UHFFFAOYSA-N 451.573 5.181 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c(Br)c1 901592 OPWMETVBIYDXDE-UHFFFAOYSA-N 488.354 6.026 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccccc2)c1 916372 NDXAUFPCIOVTII-UHFFFAOYSA-N 495.004 5.298 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)NC3CCCCC3)n2Cc2ccccc2)cc1 916425 QWEGZHFZQSCDAV-UHFFFAOYSA-N 464.635 5.009 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 959940 CMXPMHNEKKOUPL-UHFFFAOYSA-N 466.324 5.024 0 40 JKAB Nc1c(C(=O)Nc2ccccc2I)sc2nc(-c3cccs3)ccc12 1052127 RDNUSEHDQOKXSN-UHFFFAOYSA-N 477.352 5.464 0 40 JKAB CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)COc1ccc(Cl)cc1 1223663 VUXAOJYLKXMUPZ-UHFFFAOYSA-N 474.966 5.469 0 40 JKAB CCCc1nc2sc3c(SCc4ccc(OC(C)C)cc4)ncnc3c2c2c1CCCC2 1737868 UFJQFRGNSFRGAT-UHFFFAOYSA-N 463.672 7.150 0 40 JKAB CCOC(=O)CCc1c(C)c2ccc(OCc3c(C)c(C)c(C)c(C)c3C)c(C)c2oc1=O 2096000 WOAXFDUUAHOWJD-UHFFFAOYSA-N 450.575 6.027 0 40 JKAB biogenic Cc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N32)c1 2102816 LHTGGFSOUYNGII-LBNVMWSVSA-N 453.586 5.052 0 40 JKAB biogenic COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12 2103017 AHCNABAWTOGHNC-UHFFFAOYSA-N 492.600 7.286 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)C(F)(F)C(F)(F)C(=O)Nc1c(C)cccc1C(C)C 2110816 RLGNFXITHGCBGQ-UHFFFAOYSA-N 452.492 6.398 0 40 JKAB Cc1ccc(-n2c(SCc3cccc(F)c3)nc3sc4c(c3c2=O)CCCC4)cc1C 2143296 BIHIQHCKZSLDFT-UHFFFAOYSA-N 450.604 6.374 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 2223882 WDMJXGQJRZEAAS-UHFFFAOYSA-N 498.992 5.200 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(F)cc2)n2nc(SC)nc2N3)cc1 2245051 CIYUSMYCHUKVAY-BJKOFHAPSA-N 472.545 5.708 0 40 JKAB Cc1ccc(-n2c(SCc3ccccc3)nc3ccc(I)cc3c2=O)cc1 2276365 SJSBUEQWXFKHBX-UHFFFAOYSA-N 484.362 5.591 0 40 JKAB O=c1c2c3c(sc2n2c(SCc4ccccc4Cl)nnc2n1-c1cccc(Cl)c1)CCC3 2374764 KLNGYLTUVMCBHX-UHFFFAOYSA-N 499.448 6.183 0 40 JKAB O=C(Cc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@@H](c1ccc(Cl)cc1)N2 2413374 XAFRWMZQANWLOB-FCHUYYIVSA-N 461.928 5.398 0 40 JKAB CCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Br)cc1 2427733 KWEWTEGVRSVEBC-AYWVHJORSA-N 487.378 6.656 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1 2429101 RRCBAQFVDKNGHY-HXUWFJFHSA-N 466.946 5.750 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2cc(C)c(Cl)c(C)c2)cc1 2434894 HQAPGMUUIFQFJJ-UHFFFAOYSA-N 478.976 5.438 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2Cc2ccco2)cc1 2450794 UVNWYSITRPIKLM-UHFFFAOYSA-N 482.993 5.499 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1ccccc1Cc1ccccc1 2621084 QNCJMAHYXSQAJH-UHFFFAOYSA-N 479.403 5.556 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCc4ccccc4C3)nnc2-c2ccc(Cl)cc2)cc1 2636436 FZTLHCMSIDSJSR-UHFFFAOYSA-N 475.017 5.573 0 40 JKAB Cc1cc2oc(=O)cc(COC(=O)c3ccc(OCc4c(C)noc4C)cc3)c2cc1Cl 2640481 IGJXGEBGPOFXEL-UHFFFAOYSA-N 453.878 5.296 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2)c1 2655669 IUDLZQICSDDHMT-UHFFFAOYSA-N 462.615 5.199 0 40 JKAB CCSc1nnc2c(n1)O[C@H](c1ccc(-c3cc(Cl)ccc3C)o1)Nc1ccccc1-2 2748791 YPNKNIPCZCFUJG-OAQYLSRUSA-N 450.951 6.376 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3011162 NZMRGRKTRWFZPA-ORAYPTAESA-N 494.857 5.186 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccc(F)c3ccccc23)cc1)c1ccc(F)c2ccccc12 3016759 IOQXCYICTIKCPY-UHFFFAOYSA-N 452.460 6.776 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c(C)c1 3229676 YZGCGQUEKBAHLG-UHFFFAOYSA-N 451.523 5.255 0 40 JKAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c1 3238907 ZAGPOUYMMSOFHZ-HXUWFJFHSA-N 475.614 5.069 0 40 JKAB COc1cc(NC(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)cc(OC)c1OC 3247697 BVQHKZQGGCBSHC-UHFFFAOYSA-N 457.939 5.327 0 40 JKAB Fc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=S)Nc2ccccc2)cc1 3290123 YYRXUEBZTJAZRS-UHFFFAOYSA-N 492.623 7.078 0 40 JKAB C[C@@H]1CCc2c(sc3nc(COC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c23)C1 3297653 BZUZQOSFAPUDSH-CQSZACIVSA-N 498.526 6.152 0 40 JKAB COc1cc(CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)ccc1OC(F)F 3344301 ZDBSMQLTHCRZSW-UHFFFAOYSA-N 481.474 5.561 0 40 JKAB Cc1ccc(-n2nc(C)c3c(C(=O)N[C@H]4CCCc5ccccc54)cc(-c4ccccc4)nc32)cc1 3352782 ACDXDPISAXKJOS-MHZLTWQESA-N 472.592 6.512 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(F)c(F)c3)nnc2-c2cccnc2)cc1 3380661 SIPAZRZMFAKWCC-HNNXBMFYSA-N 466.513 5.370 0 40 JKAB CCC(CC)c1nnc(NC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)s1 3384535 CNVLBMHANCGUFM-UHFFFAOYSA-N 463.559 5.688 0 40 JKAB CCOc1ccc2nc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)sc2c1 3445873 JGFFPLTUALUEDS-UHFFFAOYSA-N 457.964 5.915 0 40 JKAB CC(C)(C)c1cc(C(C(=O)O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O 4217528 YKROJXPZFTZLDK-UHFFFAOYSA-N 468.678 7.504 0 40 JKAB in-man CCCCCC[C@@H](CCCCCCCCCCC(=O)OC[C@H](CC)CCCC)OC(=O)CC 4897249 VDAATONTZBOSBI-SXOMAYOGSA-N 468.763 8.939 0 40 JKAB CCCOc1ccc(-c2cc(OCC)c3c(C)oc(C)c3/c(=N/c3ccc(OC)cc3)c2)cc1 5220800 WYBBUKCNWDFWSE-URGPHPNLSA-N 457.570 7.145 0 40 JKAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1c2ccccc2-n2cccc2[C@@H]1c1cccnc1 5390258 UAZQZAONUXSURN-QFIPXVFZSA-N 455.461 5.189 0 40 JKAB in-vitro CC(C)(C)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C(C)(C)C)C3 8426322 AVNLTOCTUZVBFE-MRXNPFEDSA-N 468.688 6.306 0 40 JKAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1sc(C)c(-c3ccc(C(C)C)cc3)c1C(N)=O)[C@H]2C(=O)O 8454372 IIMCIONEANYPFY-KKXYHZGYSA-N 480.630 5.578 0 40 JKAB CCCc1n[nH]c(S[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)n1 8718754 PPPRSINNUCZDJG-KRWDZBQOSA-N 454.905 5.902 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)c1C 8725882 SMCFCGXXXPTBLF-GDBMZVCRSA-N 474.030 5.054 0 40 JKAB FC(F)(F)c1cc(C(F)(F)F)c2ccc3nc(-c4ccc(Br)cc4)cn3c2n1 8733681 VBSQBPXBSOUDFR-UHFFFAOYSA-N 460.175 6.350 0 40 JKAB CCCCCCc1cc2cc(C3=NN(c4ccccc4)[C@@H](c4ccccc4)C3)c(=O)oc2cc1O 8756671 BEQROHKURBCRRR-HHHXNRCGSA-N 466.581 6.977 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)cc3C)CC2=O)c1 8758566 KFSALBLZXUNFOS-OAQYLSRUSA-N 485.584 5.270 0 40 JKAB O=c1c2ccccc2c(-c2nnc(SCc3cccc(C(F)(F)F)c3)o2)nn1Cc1ccccc1 8803855 QDOKXJUZFQPJGW-UHFFFAOYSA-N 494.498 5.806 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1 8831836 JSCDNMSJEIGTGD-UHFFFAOYSA-N 457.382 7.310 0 40 JKAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)c(C)c3)nn12 8832832 HZKPCNPGXAVNJC-MDWZMJQESA-N 490.658 5.373 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)c3)nc2c1 8899290 YGVZPTOARNDCDF-UKTHLTGXSA-N 489.358 8.022 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCCC2)cc1 8901169 DOUOIIDGHFHVGW-RUDMXATFSA-N 480.200 5.472 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OCCO)cc2)cc1 8919051 GKPVKNQILMMMHZ-UKILVPOCSA-N 495.373 5.071 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)Nc2nnc(-c3ccccc3)o2)cc1OCC 9062126 WZEGQWIIJUFKBG-UHFFFAOYSA-N 472.501 5.039 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)C1CCN(Cc2cccc(Cl)c2)CC1 9063305 APFYVZYKDMEUIK-UHFFFAOYSA-N 471.881 5.908 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(Cl)cc3)cc1)C2=O 9094732 WBWYZUWASKYLHZ-UHFFFAOYSA-N 491.927 5.705 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccc(Cl)cc4)nn32)cc1 9159456 FUCHBSHAJAKLRM-HOIUMKBESA-N 485.975 5.738 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)c(OC)c1 9233492 LKAACTRLZWFUOX-CNCNRAKDSA-N 454.570 6.301 0 40 JKAB COc1ccccc1/C=C/C(=O)OCc1csc(-c2cc(Br)ccc2OC)n1 9283589 BAFLGCDTVGTHDU-JXMROGBWSA-N 460.349 5.346 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(Cl)cc3)CC2=O)c1 9291758 JZVKUQUVTUICAT-SFHVURJKSA-N 461.949 5.298 0 40 JKAB CC[C@@H]1Oc2c(Br)cc(Br)cc2[C@@H]2CC(c3ccc(OC)cc3)=NN12 9292360 SCFFQLFHVIHBEZ-ROUUACIJSA-N 466.173 5.500 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)cc1F 9307513 KXWGYXXLVGYNEL-UHFFFAOYSA-N 487.387 6.419 0 40 JKAB COc1ccccc1[C@H](CCn1c(-c2ccccc2)nc(=S)c2c1CCCC2)c1ccco1 9347890 JIRSUVKIFWLUQR-QFIPXVFZSA-N 456.611 6.982 0 40 JKAB O=C1OC(c2cc(Cl)ccc2Cl)=N/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 9347978 VFKJDSWGMAIJAP-YVLHZVERSA-N 452.215 6.617 0 40 JKAB COc1ccc(CCC(=O)Nc2c(C(=O)Nc3ccc(OC)c(OC)c3)oc3ccccc23)cc1 9518457 TWXMVGPDGQLAFO-UHFFFAOYSA-N 474.513 5.282 0 40 JKAB O=c1cc(CSc2nnc(-c3ccccc3F)n2C2CCCCC2)c2ccc(O)cc2o1 9587443 JJAVHQYIPFOJIB-UHFFFAOYSA-N 451.523 5.694 0 40 JKAB COc1ccc(/C=C/C(=O)NCCSCc2ccc(Cl)c(Cl)c2)c(OC)c1OC 9973453 APVIBZKQNCRSQC-RMKNXTFCSA-N 456.391 5.082 0 40 JKAB COc1ccc(C(C)=O)cc1CC(=O)N(C)Cc1ccc(-c2ccc(Br)cc2)o1 10109299 RMFNYMCJPRWGHI-UHFFFAOYSA-N 456.336 5.121 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2N1S(=O)(=O)c1ccccc1 10325424 AOKPVRVPPCYKCY-AWEZNQCLSA-N 461.370 5.386 0 40 JKAB COc1cc(C(=O)N2C(=S)C(c3ccc(Cl)cc3Cl)=NC2(C)C)cc(OC)c1OC 10433628 WFGHZDQXLZFGKR-UHFFFAOYSA-N 467.374 5.028 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(COc4ccc(F)cc4)o3)[C@@H](c3ccco3)C2)cc1 11195478 AEDUSCPCQHGFMV-OAQYLSRUSA-N 492.532 5.159 0 40 JKAB CCN(CC)CCn1c(NC(=O)COc2ccc(C3SCCCS3)cc2)nc2ccccc21 11556953 YATKPLPHQHPDHC-UHFFFAOYSA-N 484.691 5.264 0 40 JKAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@H]3c1ccc(C(C)(C)C)cc1 11614521 AGDCSWLZSVQNBY-FQEVSTJZSA-N 461.543 5.009 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O 12319002 XJLCXBJPJKIGQO-ZJTDPSCFSA-N 474.384 6.412 0 40 JKAB biogenic CCCN1c2ccc(S(=O)(=O)N(CC)CC)cc2N(Cc2ccc(Cl)cc2)[C@@H]1CC 12532101 WXYMBAILDPSRSH-HSZRJFAPSA-N 450.048 5.343 0 40 JKAB C[C@H]1CCc2c(sc3nc(C45CC6CC(CC(C6)C4)C5)nc(SCC(=O)NC4CCCC4)c23)C1 12636510 FGKOICWDJHKILO-WDGLFACQSA-N 495.758 6.435 0 40 JKAB O=C(COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)c1ccc(NC(=O)c2ccccc2)cc1 13016940 AXJQECKFZHVUQA-FRIKZZABSA-N 495.666 5.667 0 40 JKAB O=C1CSCN1CC(=O)N(c1ccc(Oc2ccccc2)cc1)c1nc2ccccc2s1 13109576 CPIRLKZFZQPMHY-UHFFFAOYSA-N 461.568 5.286 0 40 JKAB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(Cl)c2)n2nc(-c3ccc(Cl)cc3)nc2N1 13134700 YHMGSBADWLRYAD-OAQYLSRUSA-N 477.355 5.575 0 40 JKAB FC(F)(F)c1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCCc3ccccc32)cc1 13561752 HNAOYAJGXFFTPW-XMMPIXPASA-N 463.507 5.477 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CC(=O)NCCC4CCN(Cc5ccccc5)CC4)c(C)c3cc12 13625469 PQQHJNHTZCAMOY-UHFFFAOYSA-N 486.612 5.425 0 40 JKAB Cc1c(C[C@@H](C)O)c(=O)oc2cc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(Cl)cc12 13647770 YTZOJDGOMUDPLY-SNVBAGLBSA-N 470.736 5.002 0 40 JKAB CN(c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)S(=O)(=O)c1cccs1 13680173 YYDBIABXTKQGKD-UHFFFAOYSA-N 474.913 5.498 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 13751932 IQTNBDIBQJWJTD-NRFANRHFSA-N 464.027 5.129 0 40 JKAB CCCCCCn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)cs/c1=N\c1ccccc1 13778735 FSTLFFKTOLXNME-QPLCGJKRSA-N 485.675 5.050 0 40 JKAB CCOc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 13937404 OPZAQQUZFCJJHD-UHFFFAOYSA-N 496.441 6.002 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2C23CC4CC(CC(C4)C2)C3)c1 13944024 NLXLZKKCADLUOV-FSNHVNJZSA-N 488.631 7.358 0 40 JKAB O=C(COc1ccccc1Cl)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14272035 KJDITCRRTDKVSE-UHFFFAOYSA-N 463.773 6.941 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 14278682 GAINBQDTOONSHX-DUXPYHPUSA-N 494.218 7.943 0 40 JKAB COc1cc(NC(=O)COc2ccc(C3CCCCC3)cc2)ccc1-c1cc2ccccc2oc1=O 14278989 QMFBDTULMVNBPS-UHFFFAOYSA-N 483.564 6.534 0 40 JKAB Cc1cc(O[C@H](C)C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc(C)c1Cl 14396627 OXTKQGHGLUUSMY-RTBURBONSA-N 450.966 5.854 0 40 JKAB COc1ccc([C@@H](NC(=O)Oc2ccccc2)c2nccc3cc(OC)c(OC)cc23)cc1OC 15108835 ALHQATUQLGSLAX-RUZDIDTESA-N 474.513 5.147 0 40 JKAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCC[C@@H]1c1nc2ccccc2s1 15600505 PDXJOQOVSYQJMH-OAQYLSRUSA-N 481.574 5.214 0 40 JKAB CCCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3cccs3)nc2s1 15731973 IOGDHGREFQOCMB-UHFFFAOYSA-N 456.618 5.100 0 40 JKAB COc1ccc(OC)c(NC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)c1 15778721 ZLBSZGXPRZAQGK-NRFANRHFSA-N 464.909 5.318 0 40 JKAB Cc1cc2nc3s/c(=C\c4cc(Cl)cc(Cl)c4OCc4ccccc4F)c(=O)n3c2cc1C 16284153 ZXRQQZBCHIFJPN-YVNNLAQVSA-N 499.394 6.099 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4cccc5ccccc45)c3)nc2c1 16610745 MJMGHAMGXBIHEW-LJQANCHMSA-N 450.538 7.179 0 40 JKAB COc1ccc(CC(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)cc1F 18081121 VPBSKFBSPXXUHK-UHFFFAOYSA-N 458.367 5.466 0 40 JKAB O=C(C[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 19962169 PNRPUZODMYFKII-JOCHJYFZSA-N 478.474 5.214 0 40 JKAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccco3)cc2c1 19972967 DSLFJEAEPPKFES-SANMLTNESA-N 496.615 5.217 0 40 JKAB Cc1cccc(CN(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)c1 20011850 DHLDCMCZQFFPDB-RUZDIDTESA-N 483.033 5.033 0 40 JKAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 20016523 RPSSDCKBBVFKPE-UHFFFAOYSA-N 499.313 5.191 0 40 JKAB COc1ccc(Cl)cc1C(=O)N[C@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20258455 BQISFFHFNQDYME-HXUWFJFHSA-N 454.313 5.571 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1CN1CCN(c2ccccc2)CC1 20266133 AMEXFBWRFLURLF-XQNSMLJCSA-N 479.989 5.416 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4ccc(F)cc4)cc3c2)cc1C 20448015 ZNVQLTKXHRJKST-UHFFFAOYSA-N 484.574 5.435 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1ccc(-c2ccc(Cl)cc2)o1 20457095 BGWPQTHWDZUMMO-UHFFFAOYSA-N 452.919 5.479 0 40 JKAB CCOc1ccc(NC(=O)c2nnc3c(-c4cccc5ccccc45)c(CC)nn3c2C)cc1 20672759 UNQLFGBNTNEUKO-UHFFFAOYSA-N 451.530 5.466 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20714095 GXNCJWSTDKKJAO-SANMLTNESA-N 459.977 5.354 0 40 JKAB FC(F)(F)c1cccc(-n2c(SCCN3CCOCC3)nnc2-c2ccccc2Cl)c1 21371465 DRVSUQBRLWODRX-UHFFFAOYSA-N 468.932 5.031 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22310313 LNCLEJGICTUNRQ-QHCPKHFHSA-N 487.021 5.120 0 40 JKAB C[C@H]1C[C@@H](c2ccc3ccccc3c2)NCCN[C@H](c2ccc3ccccc3c2)C[C@H](C)NCCN1 22595786 RJXXRYZDGHULIV-UDRQUUIHSA-N 480.700 5.705 0 40 JKAB C[C@H](NC(=O)Nc1ccccc1)C(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 24750999 AROFICRDZUPPFY-UWJYYQICSA-N 460.965 5.280 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](NCc1coc(-c2cccs2)n1)c1ccccc1 25947585 TYNIHUUZXUJMBH-FQEVSTJZSA-N 457.477 5.892 0 40 JKAB CCCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5cccc(C(F)(F)F)c5)o4)c(=O)n3n2)cc1 26779649 WBOQOXPFNUWOBX-KGENOOAVSA-N 497.498 5.433 0 40 JKAB COc1ccccc1NC(=O)c1c(-c2ccc(C)c(C)c2)c2c3n(c(-c4ccccc4)cn13)CCCC2 27299822 WKFDMMZVPFPZFG-UHFFFAOYSA-N 489.619 7.289 0 40 JKAB CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1 28197107 IASBBMUMDNVZMO-UHFFFAOYSA-N 471.586 5.773 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1sc(-c2ccccc2)nc1C 28540210 IEBFKZSRCXUAEC-UHFFFAOYSA-N 462.596 6.584 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)ccc1NC(=O)c1cc2ccccc2o1 32114790 RABMYTGEZODQNP-UHFFFAOYSA-N 487.581 5.908 0 40 JKAB CCOc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)c(C)o1 32984700 FDZFPXJHEQNXIO-UHFFFAOYSA-N 499.592 6.049 0 40 JKAB CN1c2ccc(C(=O)Nc3ccc(OCc4ccccc4)cc3)cc2-c2ccccc2S1(=O)=O 33088678 RFXSCTJDIATVNF-UHFFFAOYSA-N 470.550 5.323 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1 33106582 HCCVPQCTUNDOST-UHFFFAOYSA-N 479.506 5.458 0 40 JKAB CC[C@@]1(c2cccc(OS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)c2)CCCCN(C)C1=O 33374189 SDCJLYHANDIOOM-NRFANRHFSA-N 490.836 5.705 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1 35074190 GDRKCBHQLVEOHI-UHFFFAOYSA-N 451.310 5.405 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1C)C(c1ccc(Cl)cc1)=N2 35372504 CZQMOWFYQSFRTA-UHFFFAOYSA-N 455.027 5.034 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(Cl)cc2)[C@@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)cc1 35982639 DPTHAGGFFIWJGR-VBRDXMQMSA-N 497.085 6.163 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3F)nnc2-c2ccccc2O)c(C)c1 38177980 KJYQQCPZDFRLSA-UHFFFAOYSA-N 462.550 5.435 0 40 JKAB c1ccc(-c2ccc(-c3csc(-c4ncc(-c5ccc(-c6ccccc6)cc5)s4)n3)cc2)cc1 44827470 GEKNREJOSWZJQL-UHFFFAOYSA-N 472.638 8.935 0 40 JKAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 44849625 YMKZKVINHMAFQW-CQSZACIVSA-N 465.358 5.200 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2c(-c3ccccc3)c[nH]c2c1=O 57523122 HVSLBGMSBSTQPT-UHFFFAOYSA-N 452.967 5.104 0 40 JKAB Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(CCOC(=O)c2cccc(C(F)(F)F)c2)n1 62632996 BTOHEPIVGHUUKL-UHFFFAOYSA-N 485.384 5.338 0 40 JKAB CCOC(=O)c1sc2nc(CNCc3ccccc3F)nc(NCc3ccccc3F)c2c1C 62646962 OCDISORSKLQDKE-UHFFFAOYSA-N 482.556 5.357 0 40 JKAB CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccccc2-c2ccc(Cn3cccn3)cc2)cc1 65492432 AQMRIMVBPLDFBJ-UHFFFAOYSA-N 452.558 5.835 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)ccc2C)c(C)c1 67216955 WLEKDZOMIOWZDX-UHFFFAOYSA-N 463.628 5.720 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)Nc1ccc(Cl)c(Cl)c1 67689922 YUKIUMHVDQQFFF-UHFFFAOYSA-N 494.400 5.683 0 40 JKAB CCc1ccc([C@H](NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)c2cccs2)cc1 69929664 IPUGPKAHIIEBMV-VWLOTQADSA-N 481.577 5.021 0 40 JKAB Cc1cccc(N2CCN(c3c(C(=O)N4CCCCC4)cnc4ccc(Cl)cc34)CC2)c1C 72328391 DPVDAIJVNSIORN-UHFFFAOYSA-N 463.025 5.458 0 40 JKAB CCc1cccc(CC)c1N(C(C)=O)c1nc(/C=C2/N=C(c3cccc(OC)c3)OC2=O)cs1 96924548 IOKOMPOQJUQFFL-HYARGMPZSA-N 475.570 5.306 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(O)=C2[C@H]1c1ccccc1Cl 100991334 FODDKUWTGZMFIU-KWMCUTETSA-N 491.418 7.954 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccc5ccccc5c4)cc3)C2=O)c1 106705741 VGMPUWNAKSFLTC-PKAZHMFMSA-N 465.574 6.964 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C2=O)cc1 106708452 KMXDQATYZZCFSC-QRVIBDJDSA-N 484.404 7.117 0 40 JKAB CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 107177363 UBGKACZLROUWJJ-ZFFYZDHPSA-N 456.586 5.007 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)c1 108109328 WMGIJQOKMKKPIF-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 108897435 FHQORNPWKGNRHM-VKPQGXNBSA-N 488.653 5.560 0 40 JKAB Cc1cccc2c(C(=O)Nc3ccc(NC(=O)c4ccccc4)cc3)cc(-c3ccc(Cl)cc3)nc12 138778412 KPUGVBVZFNUXGU-UHFFFAOYSA-N 491.978 7.368 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2F)C(=O)N1Cc1ccccc1Cl 214115320 GLTVXRCTWKHVJR-LPYMAVHISA-N 453.922 6.295 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1F 214358324 LEUUSJSYBNMMSE-ZMOGYAJESA-N 476.960 6.719 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 222500748 GPZRDNLXOWAAED-HTAPYJJXSA-N 463.043 5.163 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 222508465 POMZGHMZHSVYCI-NRFANRHFSA-N 467.462 5.808 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 222943049 ZVMVNJKGHZZPOL-CYBMUJFWSA-N 490.258 6.175 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 223009503 VWQJOHHAVOLLIR-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 223031098 CWXILLWVGTVLST-SJORKVTESA-N 467.462 5.808 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223082832 AXNBGWNFVINVHI-CABCVRRESA-N 455.813 5.521 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223123420 RWQFKAFFXLWFIA-DEOSSOPVSA-N 469.412 5.660 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(C)c1 223359970 OVSLOAFTORAYGC-SANMLTNESA-N 495.088 5.658 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccccc1 223400830 JTHIYNBKVAMCBA-ZEQRLZLVSA-N 480.420 6.821 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223447734 BXLNLFGKZAKURW-FQEVSTJZSA-N 453.385 5.397 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 223478826 QJPMQJMZNUCVHT-RBJSKKJNSA-N 472.629 5.237 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1Br 223875268 RAPCHCVNMYYXJN-QGZVFWFLSA-N 493.417 5.034 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cc(C)cc(C)c1 223990965 OZFJKHSCZQXWCW-VWLOTQADSA-N 470.679 5.269 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 224242908 JQSKIHSMDQRFSS-RUZDIDTESA-N 452.664 5.403 0 40 JKAB COc1ccc(OCc2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc2OC)cc1 224269924 REAIGMDVNWVMSJ-UHFFFAOYSA-N 480.992 5.207 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 224357615 HXIIWWGTBMIRNV-MHZLTWQESA-N 460.593 5.151 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 224409088 IVESQUDXFNUNRV-UHFFFAOYSA-N 487.021 5.247 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224428066 KHLMHCKMFVVLID-AREMUKBSSA-N 497.466 6.459 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1cc(C)cc(C)c1 224535614 FLQBIVLKHHRRQS-UHFFFAOYSA-N 457.614 6.376 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224664639 CFNHXQJIWSNBBP-INIZCTEOSA-N 453.435 5.170 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1 224750732 LYVZNMVCHBSPFK-INIZCTEOSA-N 477.830 5.121 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 224836975 BJGXOEVTLYUOGW-QHCPKHFHSA-N 493.475 5.877 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)ccc1F 224891572 QGPGZOXILAUTQZ-FGZHOGPDSA-N 463.607 5.570 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224900449 WFIYDHXFUUAFDL-AREMUKBSSA-N 479.020 5.192 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 224969849 YTRYZPRAFSXIEE-GOSISDBHSA-N 465.421 5.241 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1 225057209 XPKHVJLWTWLMQN-OALUTQOASA-N 491.495 5.323 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225167359 FKZCBJWEFJYECR-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB O=C(O)C[C@H](NC(=S)Nc1ccc(Oc2ccccc2)nn1)c1ccc(Cl)cc1Cl 225222246 JMFVYDOPMDPQFM-INIZCTEOSA-N 463.346 5.078 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 225246296 IHKRYEYCWMSIBS-OAQYLSRUSA-N 451.394 5.014 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 225284884 CMAYCPRYIJVFTM-OALUTQOASA-N 495.516 6.175 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 225334601 IJJSPAKFXNPJAJ-HXUWFJFHSA-N 487.880 6.073 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1cccnc1 225338217 RTBQPKRAFJMVCU-RRPNLBNLSA-N 483.641 5.848 0 40 JKAB O=C(CCc1ccc(Cl)cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225371269 PDDBZEDDXFDQCM-UHFFFAOYSA-N 453.413 5.860 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)c1 225371546 RZVUYNOMWMYTQH-QGZVFWFLSA-N 451.950 6.426 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(Cl)cc3)no2)n1Cc1ccc(Cl)cc1 225533565 DCPTUIFMUPEBGE-UHFFFAOYSA-N 495.391 6.094 0 40 JKAB C[C@@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3c(F)cccc3Cl)ccc2O1 257298838 RNLUYPTUXJMUBT-AREMUKBSSA-N 485.914 5.282 0 40 JKAB O=C(c1ccc2[nH]cnc2c1)N1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 257325983 WVGPPCSIXWONPK-SFHVURJKSA-N 450.464 5.664 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccccc2)cc1Cl 260917437 DGVRHIADXQQMLK-LJQANCHMSA-N 483.033 5.210 0 40 JKAB CCCOc1cc(Br)c(CNc2ccc(Br)c(Cl)c2)cc1OCC 408557510 OHGFVAMSBPYPKZ-UHFFFAOYSA-N 477.624 6.665 0 40 JKAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 408558557 JRONTEVWNHITIX-UHFFFAOYSA-N 497.425 5.534 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)c1C 408564558 ZNUUSQPJXJGFQB-UHFFFAOYSA-N 485.005 5.116 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3c(F)cccc3Cl)cc2)C(=O)N1c1cccc(Cl)c1 408601141 IRAUKHOOKRSFDX-SRZZPIQSSA-N 474.340 6.952 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408625767 UDQRWUGKXDJYKM-UHFFFAOYSA-N 476.520 6.190 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc(C)c3C)cc2)c1 408647633 SZAKPOIEENGVAC-UHFFFAOYSA-N 488.584 6.003 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccccc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 408668296 DNHBHDJSBUEPRT-UHFFFAOYSA-N 479.241 6.065 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cccc(C(=O)N4CCOCC4)c3)c2c1 408685771 RIGRLHNBJXMPKV-UHFFFAOYSA-N 485.971 5.588 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Cl)cc2)c2ccc(Br)cc2)cc1 408686943 STQCQNCZCSIHDP-QFIPXVFZSA-N 477.807 6.199 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Br)cc2)n1 408696794 BXYYHTHQJNDCQJ-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(NC(=O)[C@@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)c1 408750818 RZWPEFZZUUQLOF-WJWAULOUSA-N 496.610 5.067 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2cccc(F)c2)C(=O)N1Cc1ccc(Br)cc1 408876987 SHQQVYFYNGQPPI-XKZIYDEJSA-N 498.373 6.404 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 408982753 YWVMKNIOVJTDFT-UHFFFAOYSA-N 464.660 7.423 0 40 JKAB O=C(O)c1ccc(COc2ccccc2/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1 409006699 KQKUSGLYLXJMQZ-KQWNVCNZSA-N 459.523 5.243 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 409011822 HYTXOOKPIOHRHA-UHFFFAOYSA-N 459.370 5.095 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)c(Cl)c2)C1=O 409068245 KUDLZIJFYOIKJU-XKZIYDEJSA-N 469.921 6.308 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)ccc1OCc1ccc2ccccc2c1 409094446 DVVNXAKQRIYSIQ-SYXCRGJESA-N 491.565 5.415 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1OCc1cccc2ccccc12 409110047 QGZYDWIJNUZSJH-UHFFFAOYSA-N 466.408 8.045 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3ccc(C)cc3)n(-c3ccc(C)cc3)c(=O)c2c1C 409115128 IMQGWWPMMWEDTE-UHFFFAOYSA-N 463.628 5.666 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3ccccc32)cc(Br)c1OCc1ccccc1F 409118368 PJNRZFPEPNIDDW-YVLHZVERSA-N 454.295 5.669 0 40 JKAB CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c2ccccc21 409141400 IMMRWXMFNXDPOO-BKUYFWCQSA-N 467.978 5.404 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)N[C@@H]2CCCC[C@@H]2C)n[nH]1 409165308 WDGPRNVIQCWFCI-IRWQIABSSA-N 498.480 5.026 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)o1 409169865 RLJFFBHOTJUCOJ-UHFFFAOYSA-N 472.979 5.465 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3ccccc3OCc3ccc(Cl)c(Cl)c3)C2=O)cc1 409227009 OFFUYCZXVNBZDA-LPYMAVHISA-N 467.352 5.974 0 40 JKAB O=C1N/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N1Cc1ccccc1Cl 409243106 VOYQLRZAXXIPBP-OEAKJJBVSA-N 459.908 5.575 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 409359167 WJFJKPDPLXEKRA-UHFFFAOYSA-N 493.658 5.657 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409364251 WMFOTRNCWXVRNN-KRWDZBQOSA-N 486.041 5.098 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCc1ccc(Br)cc1 409376668 CKGWUKUFZBFRDB-NRFANRHFSA-N 485.403 5.796 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1C)c1ccc(C)cc1 409390699 VDOLZFCUHPGREW-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB COc1ccccc1Cn1nc(-c2ccc(C)cc2OCC(=O)O)cc1-c1ccccc1OC 585265192 YKXKTLYWEBQHCI-UHFFFAOYSA-N 458.514 5.054 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)c(Cl)c4)sc3c2)cc1 624614 PHLIVJRFYPZMKD-UHFFFAOYSA-N 498.029 6.250 0 40 JKAB COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(OC)cc2)C[C@H]3C(F)(F)F)cc1 675002 AFQMQULOBASPDE-ROUUACIJSA-N 494.901 5.144 0 40 JKAB CC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2-c2ccccc2)C3=O)cc1 838320 UJJQKYNCXMQVJK-UHFFFAOYSA-N 460.489 5.609 0 40 JKAB Cc1ccc(O)c(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)c1 865626 RRZBTBJBAGWWJI-CJNGLKHVSA-N 450.848 5.463 0 40 JKAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1)N1CCCc2ccccc21 898688 TYDOMECMGMYYRQ-UHFFFAOYSA-N 473.577 5.090 0 40 JKAB CC[C@@H](C)OC(=O)COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 957121 FDBUCKPQJVHGFU-CYBMUJFWSA-N 480.435 5.217 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)Nc2ccc(C)cc2C)cc1 1224671 ZARRRZRSSLSFTR-UHFFFAOYSA-N 485.653 6.170 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3ccc(Cl)cc3Cl)c3ccccc32)c1 1320445 UMHZLAMFSYZZOV-VWLOTQADSA-N 454.353 5.618 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(CCc1ccccc1)C(=O)c1ccco1 1341752 AYXZVTQHXSCCGX-VWLOTQADSA-N 464.993 5.808 0 40 JKAB CCCc1nc2ccc(NC(=O)c3ccc(OC)cc3)cc2c(=O)n1Cc1ccc(Cl)cc1 1363175 ILBAYUMNQGLVQE-UHFFFAOYSA-N 461.949 5.312 0 40 JKAB COc1ccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)Nc2ccccc2)cc1OC 1378271 PAHDQOUAUBLGQH-UHFFFAOYSA-N 471.557 5.131 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(F)c(Cl)c2)cc1 1380179 UFKFVYKOKHOQKC-HSZRJFAPSA-N 454.929 5.827 0 40 JKAB C[C@H]1C(=O)N(Cc2cccc(Cl)c2)c2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1 1381902 VGGQXMWQESKNIK-HNNXBMFYSA-N 458.867 5.941 0 40 JKAB Cc1c(CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)c(-n2cccc2)n(Cc2ccccc2)c1C 1398810 PMGMQZATPOWCMY-UHFFFAOYSA-N 488.440 5.729 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1)Nc1ccc(F)cc1 1781917 KOOAKISUNOUFHG-AWNIVKPZSA-N 474.315 5.907 0 40 JKAB Cc1ccc(CSc2nnc3n(Cc4ccccc4)c(=O)c4c5c(sc4n23)CCCC5)c(C)c1 1792656 AHQZHVMSCAPBEX-UHFFFAOYSA-N 486.666 5.942 0 40 JKAB CCN(CC)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2Br)c(C)c1 2069499 XUTHTVCRMXJINJ-CQSZACIVSA-N 484.232 5.772 0 40 JKAB C[C@H](C(=O)Nc1cc(C(=O)NC2CCCCC2)ccc1Cl)c1cccc(C(=O)c2ccccc2)c1 2069894 DYYMIFHGLVHKAV-IBGZPJMESA-N 489.015 6.376 0 40 JKAB Cc1c(CCC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2111418 OSNVCLZPZVHEDO-IIMAJNMQSA-N 485.580 5.601 0 40 JKAB biogenic CCCC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(OC)cc3)[C@@H]2c2c[nH]c3ccccc23)cc1 2138880 UTEIWULMHVOHJQ-GDLZYMKVSA-N 495.583 5.843 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2c(C)cc(C)cc2C)n1-c1ccccc1 2230795 FRTZWHHPVVGAAY-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB CC1(C)Cc2nc3nc(SCc4ccc(Cl)c(Cl)c4)n(-c4ccccc4)c(=O)c3cc2CO1 2276270 WTVRETAZMQEYJR-UHFFFAOYSA-N 498.435 6.231 0 40 JKAB Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(Br)cc1 2372396 SLZMWRRIZDNJMA-UHFFFAOYSA-N 462.459 7.173 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1 2388732 TUMSWNFXCBTFCZ-UHFFFAOYSA-N 472.614 5.271 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccc(Cl)c(C)c2)cc1 2407448 SWAPNIQALLRZIO-UHFFFAOYSA-N 477.004 6.673 0 40 JKAB COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(C)nn(-c4nc5ccccc5s4)c3n2)c1 2638013 POYXCJGRGPFZOV-UHFFFAOYSA-N 470.476 6.042 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2C)c1C 2644699 HEGYCOFXFOYUNB-UHFFFAOYSA-N 479.993 5.414 0 40 JKAB COc1ccc(Cn2cc3c(-c4ccc(C)c(C)c4)nnc-3c3cc4c(cc32)OCCO4)cc1 2691971 WWZGKACNKZMGNH-UHFFFAOYSA-N 451.526 5.648 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4Cl)n2)Cc2cccc(C)c2O3)cc1 2699095 YFGHNCSZCVBZKW-UHFFFAOYSA-N 488.012 6.841 0 40 JKAB COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C 2704222 PMFMYDVBXPKZRU-FQEVSTJZSA-N 488.565 5.392 0 40 JKAB Cc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)C[C@@H]2C)cc1 2714061 DZHUSJGOSHAEPM-QHCPKHFHSA-N 459.597 6.111 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=S)NCCc1ccccc1)CC2 2718311 LEAWGOLKVWFKFQ-AREMUKBSSA-N 490.669 5.416 0 40 JKAB COc1cc(C(=O)Oc2c(Sc3ccc(C)cc3)c(C)nn2C(C)(C)C)cc(OC)c1OC 2718651 ALKARBNBWVFWAD-UHFFFAOYSA-N 470.591 5.651 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(=O)OC(C)C)c3ccccc3n2)cc1 2737414 CQVBWWZEAHLFOF-UHFFFAOYSA-N 472.610 6.960 0 40 JKAB O=C(CSc1nc2ccccc2c2nc(Cc3ccccc3)nn12)c1ccc(Br)cc1 2968817 JPCIBROBQZYVJY-UHFFFAOYSA-N 489.398 5.606 0 40 JKAB O=C(Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 3047513 KKVLQWMTMKWNNK-UHFFFAOYSA-N 472.919 7.331 0 40 JKAB Clc1ccc(Nc2nc3nonc3nc2Nc2ccc(Br)cc2)cc1Cl 3079662 QTYYRXVWVAWAGM-UHFFFAOYSA-N 452.099 5.569 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](C(C)(C)C)C3)c1C 3292510 UVKXUYQPZZCRNO-SFHVURJKSA-N 490.600 5.547 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2cc(Br)c(Br)s2)c(C)c1 3324874 DSEFAPUTVZWKEC-LLVKDONJSA-N 475.202 5.382 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 3334507 LDVJOJSNHZPKRL-UHFFFAOYSA-N 457.534 5.108 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1ccc(F)cc1 3364272 YVLXDCOIZKVJHD-UHFFFAOYSA-N 458.345 6.355 0 40 JKAB C[C@H](c1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)n1-c1ccc(Cl)cc1)N(C)C 3376246 FONXCHOSEZXRHA-GOSISDBHSA-N 486.085 5.463 0 40 JKAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1 3432913 RVWVNIRFTXAOIL-DEOSSOPVSA-N 498.583 6.274 0 40 JKAB Cc1ccc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)cc(=O)n2c1 3435354 VBPBUUPBUUIGCZ-UHFFFAOYSA-N 451.621 5.044 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4C)cc3N2)cc1 3584063 GYKCLMWFMSJBAP-MJGOQNOKSA-N 464.875 5.766 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)cc1Cl 4089601 HEKBEVCIBJNSJM-UHFFFAOYSA-N 484.002 5.848 0 40 JKAB COc1cc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3ccc(F)cc23)cc(OC)c1 6905939 WMZSYBMUAFEMKJ-UHFFFAOYSA-N 467.497 5.323 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3nc(SCc4nc5ccccc5[nH]4)sc3c2)cc1 8426027 URMXYYLSKDACAD-UHFFFAOYSA-N 488.638 6.896 0 40 JKAB COc1cccc(-n2c(=O)c3sc4ccccc4c3n(Cc3c(F)cccc3Cl)c2=O)c1 8604027 GVGJUXNLCRLCDT-UHFFFAOYSA-N 466.921 5.217 0 40 JKAB Cc1ccc(N2C(=O)N(Cc3ccc(Br)cc3F)c3ccccc3S2(=O)=O)cc1F 8757102 NVWDFAGEJJBQEX-UHFFFAOYSA-N 493.329 5.371 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1C 8789602 PJIPWTUMBQXZGP-LJAQVGFWSA-N 478.552 5.277 0 40 JKAB biogenic COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(C)c(Cl)c1 8832247 UJFYIBUQYIWWHO-GQCTYLIASA-N 459.565 5.834 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl 8899186 OFHMOUYQTUDYHY-UHFFFAOYSA-N 475.759 7.251 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1 8924087 XWVQYTMECRYFFE-UHFFFAOYSA-N 466.607 5.247 0 40 JKAB O=C(Nc1nonc1-c1nc2ccccc2n1Cc1c(F)cccc1Cl)c1ccccc1Cl 8925917 HVDJALDRMIGDJI-UHFFFAOYSA-N 482.302 5.833 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1 9129434 NBYWPSPAFMKMHM-KRWDZBQOSA-N 477.611 5.386 0 40 JKAB CCCCNC(=S)Nc1ccccc1OCCOc1ccccc1NC(=S)NCCCC 9137004 JVFGPPZUBCBLAG-UHFFFAOYSA-N 474.696 5.317 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nnc2-c2cccc(C)c2)cc1 9309194 CDQKOXRATMYAHO-UHFFFAOYSA-N 457.603 5.348 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@H]3c2cccc(OC)c2)cc1 9344957 YZIDACLFBLQCFE-FTJBHMTQSA-N 498.608 5.886 0 40 JKAB COc1ccc(C(=O)NCc2nnc(SCc3cccc(F)c3)n2-c2cccc(Cl)c2)cc1 9390814 LXHIVRMZKXOABD-UHFFFAOYSA-N 482.968 5.291 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)NCCCCCCNC(=O)COc2cc(C)ccc2C(C)C)c1 9514046 OQZKFEUFGJJZIL-UHFFFAOYSA-N 496.692 5.801 0 40 JKAB Cc1ccc(NC(=O)c2ccc(OCc3cscn3)cc2)cc1S(=O)(=O)Nc1ccccc1F 9585914 UHLRXPVZNBVHCY-UHFFFAOYSA-N 497.573 5.223 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nnc1-c1ccncc1 9604585 GPFZMCRZZBKBRL-OAQYLSRUSA-N 463.994 5.213 0 40 JKAB CC(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)c1 9621342 NDMBFMZWNYOBEP-UHFFFAOYSA-N 462.596 5.912 0 40 JKAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 9665577 BJOIYZVLLWCSHS-UHFFFAOYSA-N 468.554 5.107 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)c(Cl)c2)cc1 9671202 VBQDEBXFPHPMEG-UHFFFAOYSA-N 498.395 5.570 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@@H]1c1ccc(Cl)cc1 9731900 DQQORCYWPAVFRI-OAQYLSRUSA-N 477.977 5.596 0 40 JKAB Cc1ccc2c(Cn3cnc4scc(-c5ccc(Br)cc5)c4c3=O)cc(=O)oc2c1 9793962 ZKKCDQRSQGMUGW-UHFFFAOYSA-N 479.355 5.351 0 40 JKAB O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 9846805 QJHQAZBPEDSGPW-UHFFFAOYSA-N 465.545 5.230 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3cccc4ccccc34)cc2)n2ncnc2N1 9908192 RUHPMFSOOWQPFZ-NDEPHWFRSA-N 487.563 5.938 0 40 JKAB O=C(Oc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccc5ccccc45)=NN32)cc1)c1ccccc1 10013870 OBWAIESSQOQMPR-XDFJSJKPSA-N 496.566 7.301 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](Sc2nnc(COc3cccc(C)c3)o2)c2ccccc2)c1 10028508 SGDKHWFWKWBOAZ-XMMPIXPASA-N 459.571 6.046 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCSCc3ccc(Cl)cc3)c2)cc1 10328079 WTVVRBIEZTZISJ-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB Cc1cc(C)nc(Sc2ccc(NC(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)n1 11287035 IARHHLNNJBKCNS-MDWZMJQESA-N 472.614 5.135 0 40 JKAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3cccs3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 11582392 VDJMILZIOPAUCW-FHWLQOOXSA-N 478.879 5.471 0 40 JKAB CCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1OC 12192977 LLEDRKCZGGVLKU-SVEHJYQDSA-N 472.585 6.515 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)Nc4ccc(C)cc4C)sc3n2)cc1 12249973 QFPXGDAAXNAJAM-UHFFFAOYSA-N 477.633 7.698 0 40 JKAB Cc1cc(C)nc(SCc2nc3cc(NC(=O)c4cccc(Br)c4)ccc3n2C)n1 12323207 CQJLZYILNDRDEA-UHFFFAOYSA-N 482.407 5.287 0 40 JKAB Cc1sc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)c(-c2nc3ccccc3s2)c1C 12361214 QFWRVWICYMESCD-UHFFFAOYSA-N 460.577 5.193 0 40 JKAB C[C@H]1S[C@@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N(c2cccc(Cl)c2)C1=O 12416967 ZXZHUTGYFIKNEO-MYYSRTQBSA-N 469.393 5.862 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2NCCC2=CCCCC2)oc(C)c1C(C)=O 12521684 JLOSWUFTCVQSQP-UHFFFAOYSA-N 496.560 5.065 0 40 JKAB COc1ccc(-c2cc(NC(=O)Cc3ccc(OCc4c(C)noc4C)cc3)ccc2OC)cc1 12594386 UWEORYQVDNCYSQ-UHFFFAOYSA-N 472.541 5.736 0 40 JKAB C[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)Nc4ccccc4C(F)(F)F)c23)C1 12639434 BUAWKTDLNIJRHW-LBPRGKRZSA-N 477.577 6.443 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12645537 ZUYJBKKWSVGGOL-UHFFFAOYSA-N 481.335 5.406 0 40 JKAB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@H]13 12659587 FYZFYVOGEUZQNZ-RBSGYFCJSA-N 491.628 5.407 0 40 JKAB CN(C(=O)CN1CCCC[C@H]1c1nc2ccccc2s1)c1ccccc1C(=O)NCc1ccco1 12817603 GMUIJUZGBPTNTD-QHCPKHFHSA-N 488.613 5.009 0 40 JKAB CCCn1c(NC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)nc2ccccc21 13017834 PGNSVHGYQFAYFL-UHFFFAOYSA-N 490.629 5.287 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)c(F)c2)c1OC 13025976 ZMCODKRUOPJWAY-XMMPIXPASA-N 480.536 5.191 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc(CCc2ccccc2)nc2sc3c(c12)CCCC3 13027882 RIHFZRAMBTUXLV-IBGZPJMESA-N 499.705 6.425 0 40 JKAB Cc1oc2cc(OC(=O)c3cccc(Cl)c3Cl)ccc2c(=O)c1Oc1ccc(F)cc1 13134095 GSGZGNPOYIZMGZ-UHFFFAOYSA-N 459.256 6.559 0 40 JKAB Cc1cccc2cc(CN(Cc3ccccc3Cl)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 13500222 JKAJYLCCCFJOSN-DEOSSOPVSA-N 493.055 5.631 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(C)c2)cc1OC 13502234 SPBZDBBDPIEXBQ-MHZLTWQESA-N 487.600 5.244 0 40 JKAB COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nc(C)nc2c1cnn2-c1ccccc1 13561674 ZYKQBDYVZJFCDB-UHFFFAOYSA-N 485.613 5.453 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)N[C@@H](C)C(=O)Nc1cc(C)ccc1C)CC2 13625439 KLKIWPGMXFFMIK-CCLHPLFOSA-N 487.600 5.005 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 13682221 MYRGTGMYVHBJFW-UHFFFAOYSA-N 450.541 5.594 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccs1 14202277 FTFRCPIVMGHZSB-OAQYLSRUSA-N 487.581 5.251 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1 14270912 FWQNILHCJDUDAZ-LHHJGKSTSA-N 459.550 5.209 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cccc2c(Cl)cccc12 14274618 NCXPURWSMYWQPT-UHFFFAOYSA-N 492.387 7.082 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)COc1ccccc1C 14275551 POKWRLPZDZEKCW-UHFFFAOYSA-N 489.597 5.827 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c1 14276208 GRFKSRGZZRPCHL-UHFFFAOYSA-N 487.622 5.138 0 40 JKAB COc1ccc(CN(CC[C@@]2(c3ccccc3)CCOC(C)(C)C2)C(=O)c2ccco2)cc1OC 15885509 GSCZFHQVNHKPKB-GDLZYMKVSA-N 477.601 5.856 0 40 JKAB biogenic COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1cccc2ccccc12 15947608 QJLLMPFWWUGVRG-YHAMSUFESA-N 498.604 6.683 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)nc2c1 16347291 LFVRMARHPMTMCE-ZRDIBKRKSA-N 496.994 8.294 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1ccccc1Oc1ccccc1 16490927 WCHBIKIJTFVGNX-UHFFFAOYSA-N 464.587 5.441 0 40 JKAB COc1ccc([C@H]2CCCN2Cn2nc(-c3ccccc3F)n(C3CC3)c2=S)c(OC)c1 16874388 WWTODTXVDBFUAH-OAQYLSRUSA-N 454.571 5.367 0 40 JKAB Cc1cc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)ccc1Cl 16903508 PEPUHDYCHVSMDG-GHTZIAJQSA-N 493.966 5.098 0 40 JKAB Cc1ccc(N2CCN(C[C@@H](O)COc3ccc4cc(Br)ccc4c3)CC2)cc1Cl 19831902 UUMUORSYBIIBJE-JOCHJYFZSA-N 489.841 5.126 0 40 JKAB COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1Cl 19856408 GKDGDVIJHWUDNU-UHFFFAOYSA-N 495.384 5.199 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2Cl)cc1 19933405 JFNDNHREYNTXEX-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Cc1ccccc1[C@H](NC(=O)COc1ccc(C(C)(C)C)cc1Br)c1ccccc1 20106472 BXNGQTHXGZIYQI-RUZDIDTESA-N 466.419 6.340 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](C)CCc3ccccc3)c2)cc1 20107358 YYFJOZDIXICYNF-SFHVURJKSA-N 456.995 5.200 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3n2)cc1 20611025 IDQHJJIEZUJQTI-UHFFFAOYSA-N 489.448 5.523 0 40 JKAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccccc1OCc1ccccc1Cl)SCC(O)=N2 20717234 VDHAQCPJVAUBDW-JOCHJYFZSA-N 477.977 5.627 0 40 JKAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccc(Cl)cc32)cc1 21343305 HUZCNPVVUDCKTR-NDEPHWFRSA-N 471.940 5.509 0 40 JKAB CCn1c2ccccc2c2nnc(SCc3csc(-c4ccc(OC)c(OC)c4)n3)nc21 21868077 NQDVZWWWBBYXNM-UHFFFAOYSA-N 463.588 5.432 0 40 JKAB CC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc2c1=O 22357502 ZTIHBINCDVWEKP-RTBURBONSA-N 457.599 6.154 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)N[C@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1 22429400 WPRHSXCSKAZLDR-XMMPIXPASA-N 485.049 5.747 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3cc(C(C)(C)C)no3)[C@@H]2c2ccccc2OC)cc1 23968261 JLOPIAFJCFIWCS-CPJSRVTESA-N 477.561 5.112 0 40 JKAB O=C(c1cc(Cl)cc(Cl)c1I)N1CCC(Cc2ccccc2)CC1 25390201 WYLXLYKRTOHFQP-UHFFFAOYSA-N 474.169 5.693 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 26124219 FFTHAJCTNHWNEO-UHFFFAOYSA-N 473.330 6.004 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 26844131 ZUKYUZVHKIKGQV-UHFFFAOYSA-N 477.114 6.530 0 40 JKAB CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nc2sc3c(c2c1=O)CCCC3 28608048 QCFZNVQNQQKBJY-UHFFFAOYSA-N 468.431 5.394 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 30757703 XHDUDMPTNFDGRH-QYBDOPJKSA-N 465.018 5.914 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3)sc2c1 33000691 BVOMQOLBZLXUSV-UHFFFAOYSA-N 484.002 5.941 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C(C)C)c1C 33087544 FGUJKLTZXCATSI-UHFFFAOYSA-N 452.580 5.035 0 40 JKAB COc1ccccc1NC(=O)Nc1ccc2nc(SCc3cc(=O)n4oc(C)cc4n3)sc2c1 33267263 AGFFOOVJLHIPHY-UHFFFAOYSA-N 493.570 5.151 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1ccc2nc(-c3ccccc3)cc(N3CCOCC3)c2c1 33292734 XDUBMMPQYVMDEC-UHFFFAOYSA-N 458.949 6.036 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=S)cc1 35039759 NJSFONNPWFGFMH-NDENLUEZSA-N 460.407 7.222 0 40 JKAB Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1Cl 35103624 WMLBQTMURMTZRN-JAIQZWGSSA-N 492.428 5.450 0 40 JKAB Cc1cc(C)cc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c1 35371952 QXLOQPTWLHDYJB-UHFFFAOYSA-N 484.987 5.617 0 40 JKAB Cc1cc(=O)c(C(=O)N(Cc2cccs2)c2ccc(F)cc2F)nn1-c1ccc(Cl)cc1 40152723 FFKWRWKKOAHKRG-UHFFFAOYSA-N 471.916 5.381 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nnc3c(-c4cccc(Cl)c4)c(C(C)C)nn3c2C)c1 40385101 APCUYKMZTYWYRX-UHFFFAOYSA-N 465.941 5.146 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)cc(C)c3C)cc2)c(C)c1 44947194 QPYTVBLTJVQPOY-OAQYLSRUSA-N 466.603 5.436 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 57523061 ZFBWZQAYPAJTQM-UHFFFAOYSA-N 466.994 5.576 0 40 JKAB CCC(C)(C)n1nnnc1C1(N(Cc2ccco2)Cc2cc3cc(C)ccc3[nH]c2=O)CCCCC1 57611385 YSGFUJKVTVJMHJ-UHFFFAOYSA-N 488.636 5.423 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCc1ccc(Cl)cc1 59418213 JTUALZWABMZTAO-WSDLNYQXSA-N 486.376 6.822 0 40 JKAB O=C(CN1CCCC[C@H]1c1nc(-c2ccccc2)no1)N1N=C(c2cccs2)C[C@H]1c1ccco1 62613464 CFOCZRPOFOJOPI-SFTDATJTSA-N 487.585 5.296 0 40 JKAB CN1c2cc(Cl)ccc2-c2nc(SCc3ccccc3C(F)(F)F)ncc2S1(=O)=O 67260234 ZTKNMCRSACZEOF-UHFFFAOYSA-N 471.913 5.247 0 40 JKAB C/C(=C/C=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 70665166 WIDIORLKUZCAMX-MFQPSBGKSA-N 492.747 9.005 0 40 JKAB biogenic CC(C)(C)OC(=O)N1CCC[C@@H](N(Cc2ccccc2)C(=O)Cc2csc(-c3cccnc3)n2)C1 72271239 GLJFHFCQJLEMOY-HSZRJFAPSA-N 492.645 5.176 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccco1 100429270 RHXKHWNXNOYWAQ-MNNSJKJDSA-N 460.533 7.144 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](Sc3ccccc3C(=O)Nc3ccc(Cl)cc3)C2=O)cc1 100912525 REAIJGKTZJTRPJ-OAQYLSRUSA-N 450.947 5.325 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(Cl)cc1Cl 101371721 WHRHGABWYLCPHD-DNOBIOAJSA-N 477.391 7.563 0 40 JKAB CCCOc1ccccc1[C@@H]1CC2=Nc3ccccc3N[C@H](c3ccc(OC)cc3)C2=C(O)C1 103313156 VEJMUYUSPIWTAU-ACSYHNTCSA-N 454.570 7.113 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)Nc2ccccc2C)cc1 104367872 ROHCKPAUCHOIBG-XKZIYDEJSA-N 485.565 5.148 0 40 JKAB C[C@H](OC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(=O)Nc1ncc(Cl)cc1Cl 104599159 OAVZQVVHLGAWIN-RCPZIXLRSA-N 473.400 5.797 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1cccc(C)c1 106706395 RZESQVAKKAWQDZ-QQXSKIMKSA-N 473.594 6.518 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118914703 DSPDEUDGQXLNHO-NCSJIRFFSA-N 458.815 9.275 0 40 JKAB CCOc1ccc(-c2cnc(NCc3cc(OC)c(OC)c(OC)c3)n2C[C@@H](C)CC)cc1 199414332 LQCGCECNNBRDQO-SFHVURJKSA-N 453.583 5.633 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O)c1ccccc1 216281983 KBWKLKZOMMRZLN-MFWYUJQYSA-N 480.674 5.188 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 222494599 GMSZNWXDKFMYNY-DEOSSOPVSA-N 485.024 5.098 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 222591025 CJMKSNFZUOKKJX-QHCPKHFHSA-N 452.982 5.204 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 222794757 BDMHDPRYSGXELK-OAQYLSRUSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 223068600 NHCDEHHCFOHJSJ-VXKWHMMOSA-N 477.048 6.194 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 223133504 MGUSTJFJDJNSSL-LJQANCHMSA-N 451.394 5.094 0 40 JKAB O=C(NCc1ccco1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223136353 UDYGVFVJAQUAQD-HHHXNRCGSA-N 486.999 5.432 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 223305329 NZJWTCFCIXAVBP-AMGIVPHBSA-N 477.048 5.827 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3cccc4c3CCCC4)c2)cc1 223341571 TXOZDUJTXSVIIW-UHFFFAOYSA-N 456.586 6.133 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3cccc(C(F)(F)F)c3)c2)cc1 223429570 GBTBXGVTLQKWDY-UHFFFAOYSA-N 482.911 5.398 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 223572807 OHSXIBAQUSNDRX-LJQANCHMSA-N 485.839 5.748 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 223592986 NLSZAUMDOTYQLP-DEOSSOPVSA-N 485.411 5.148 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C 223627644 AEIGGZIQSCKZJW-HSZRJFAPSA-N 468.638 5.094 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 223991725 RXNDUCAXLFCVAG-HSZRJFAPSA-N 477.070 5.555 0 40 JKAB Cc1nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)c(Cl)cc1Br 224005744 JLFGUDYDJOYRSF-UHFFFAOYSA-N 470.839 6.134 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F 224119133 VQIDEZMYKSOJTE-MRXNPFEDSA-N 495.458 5.153 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1 224138786 WRFZKVBQTMTDJB-MUUNZHRXSA-N 456.630 5.402 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccc(C(C)(C)C)cc1 224182456 FNTSUTLVHSTVDJ-UHFFFAOYSA-N 491.937 7.496 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Br)cc3)o2)c1 224247879 UKWYLCGTKOBSSL-DNQXCXABSA-N 490.426 6.590 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 224393012 XCXRGOMVWPTXKG-AREMUKBSSA-N 460.593 5.313 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 224395904 MOFXYGMQOLYFLD-QFIPXVFZSA-N 481.489 5.787 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224402707 YQFRSJLCARYVEX-UHFFFAOYSA-N 476.941 6.293 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 224411932 YYOIOBQZJWMURR-HHHXNRCGSA-N 490.619 5.540 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1cc(C)cc(C)c1 224536375 GBCGYBVNIVJOCZ-UHFFFAOYSA-N 479.020 5.897 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)c1 224546552 YHUJRABEUBWUMR-ZEQRLZLVSA-N 496.419 6.834 0 40 JKAB Cc1ccccc1N(Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1)S(C)(=O)=O 224643990 KAHNKUMACIYGGB-UHFFFAOYSA-N 484.577 6.113 0 40 JKAB CCc1ccc(N(Cc2ccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)cc2)S(C)(=O)=O)cc1 224749300 VYHLHHIRAXGSMG-UHFFFAOYSA-N 498.604 6.367 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 224789166 OBEXNRGXGPEQAY-HHHXNRCGSA-N 475.032 5.581 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1 224849022 QRKBLXHKNDUCAT-SANMLTNESA-N 495.088 5.987 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224896842 RHZDIYXVTYECJH-MHZLTWQESA-N 477.048 5.664 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224940451 SVAPCXNYBRAPKT-HHHXNRCGSA-N 488.603 5.212 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)ccc1Br 224944307 CPAUTFQMVQZJOX-BJKOFHAPSA-N 495.490 6.636 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224977881 UKHCXHAIEKDQMJ-SJORKVTESA-N 451.007 5.044 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1 224984129 DSXGBJDDRJUNPW-RUZDIDTESA-N 493.445 5.156 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 225036198 GZYVALZIDMHIHR-RUZDIDTESA-N 483.439 5.701 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1 225037110 PNCUQLCXQOJLAV-AREMUKBSSA-N 466.691 6.042 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc3c(c2)oc2ccccc23)c1 225152265 XGOYYKJFRAUHNN-KQWNVCNZSA-N 452.535 6.366 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)N[C@@H](C)CC)cc1OCC 225162650 QTZUIYCTQVXLND-PMACEKPBSA-N 489.056 5.402 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225217858 HMBVEVXDYXNHCS-QHCPKHFHSA-N 479.423 5.931 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225271527 PCYYBFCSPUAZPY-DLBZAZTESA-N 499.866 5.974 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 225303736 DSQXGCHHMBZJJH-ROUUACIJSA-N 487.427 5.857 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 225587240 DAJBMWYCVHOULD-IERDGZPVSA-N 467.462 5.808 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 225593110 IJBUYLXKBRLJIP-KRWDZBQOSA-N 451.007 5.293 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 225638662 MWNAZMUQFNVIBB-MBSDFSHPSA-N 495.516 6.588 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 225742487 ZZMKTIJITRDSDG-FDDCHVKYSA-N 495.516 6.339 0 40 JKAB Cc1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c(C)c1 225789563 FKSMSSLWCSZFHH-QGZVFWFLSA-N 487.046 5.421 0 40 JKAB Cc1cc(N)cc(Br)c1NC(=O)/C=C/c1ccc(-c2ccccc2Br)o1 227145669 NMUBDPICGQNISP-VQHVLOKHSA-N 476.168 6.014 0 40 JKAB O=C(c1ccc2nc(C(F)(F)F)[nH]c2c1)N1CCC[C@@H]1c1ccnc(-c2ccc(Cl)cc2)n1 257215186 CPBZFPPUDHXXKQ-LJQANCHMSA-N 471.870 5.669 0 40 JKAB Cc1ccc(Oc2cc(C)nc([C@@H]3CCCCN3C(=O)c3cccc(Cn4ccnc4)c3)n2)cc1 257305734 SRHGGHJPYTUTEB-VWLOTQADSA-N 467.573 5.498 0 40 JKAB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2O[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C[C@@H]2C1 257310331 UEQNCYDTBRJGRX-XNIUVOMHSA-N 493.044 5.109 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1C[C@H]1CCCO1 260918125 LBPSANGHQQSUAO-KHIBUBOWSA-N 474.413 5.800 0 40 JKAB CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 408546831 GRPQUOCEOXPINH-UHFFFAOYSA-N 461.008 5.732 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccccc2Oc2ccccc2)cc1OC 408559238 YPSVSLYCIAYZLC-UHFFFAOYSA-N 456.336 6.291 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSCc2cc(C)cc(C)c2)cc1OC 408574628 JHNHWOKJYIGFEK-UHFFFAOYSA-N 492.641 5.165 0 40 JKAB CCCCc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3)cc3cc(Cl)ccc32)cc1 408582199 VWCXPVFQBDZLPG-UHFFFAOYSA-N 488.975 5.598 0 40 JKAB COc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1NC(=O)c1ccc(Cl)cc1Cl 408585055 BHBXIMARPIUCKK-UHFFFAOYSA-N 485.433 5.646 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)NCc1ccc(Cl)cc1Cl 408590728 KRBKZHSJJDZODB-UHFFFAOYSA-N 499.803 5.143 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1 408644881 HYRXRQNGKNYEMY-UHFFFAOYSA-N 482.989 5.700 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1 408680378 RPOBSHJGVYKMLQ-INIZCTEOSA-N 493.412 5.817 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccccc2)cc1 408693798 DUNRXWYEKHTDAB-UHFFFAOYSA-N 462.509 5.988 0 40 JKAB O=C(Nc1ccccc1Cl)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408697431 HJMAHXVICZLASN-UHFFFAOYSA-N 478.166 6.800 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2cccc(Cl)c2)c1 408698437 NVVJLOAMFFVLQY-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cc(C)ccc3C)cc2-c2ccc(-c3ccccc3)cc2)cc1 408724010 CGOQJLYZFJKFMA-UHFFFAOYSA-N 457.577 7.384 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1c1ccccc1 408820588 XALYQLOQYMRGNK-FMCGGJTJSA-N 479.388 7.237 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3cccc(F)c3)cc2)C(=O)N1Cc1ccc(Br)cc1 408875562 KBFMCNUOYLJLIS-XKZIYDEJSA-N 498.373 6.404 0 40 JKAB CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(-c3cccc(Br)c3)nn2c1C 409070127 XPMVDRWCXIFQBK-UHFFFAOYSA-N 464.363 5.548 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)c1 409097035 LYADLNSQLFNYDL-HYARGMPZSA-N 477.973 5.331 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2ccncc2)cc1 409105746 OELNRVLFONQFGT-UHFFFAOYSA-N 463.994 5.584 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21)NC1CCCC1 409133662 MXIRHYHEPJJBKP-QRVIBDJDSA-N 494.016 5.590 0 40 JKAB COc1ccccc1OCCCn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 409139197 BGVDHIRXNFJELK-IMRQLAEWSA-N 498.604 6.356 0 40 JKAB O=C1S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C(=O)N1Cc1ccc(Cl)cc1 409155522 IZCFSABMXRDYEM-RQZCQDPDSA-N 476.316 5.951 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OCc1ccc(Cl)cc1 409193442 CRHKMRLNAYYJCD-UUYOSTAYSA-N 482.363 6.624 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)cc2)cc1 409345499 JFGSBGXFZSCEDW-BKUYFWCQSA-N 465.914 5.809 0 40 JKAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 409357029 IGHLKLSAMMESSK-UHFFFAOYSA-N 470.683 5.484 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1OCC 409357041 IHDXHDASFOVBOD-HAHDFKILSA-N 482.602 5.556 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409360280 MRTZFULOBBZXKZ-UHFFFAOYSA-N 458.628 5.725 0 40 JKAB COCc1cc(C)nc2sc(C(=O)Nc3ccc(I)cc3C(C)C)c(N)c12 409374799 ZOFHHXCQWVVWRM-UHFFFAOYSA-N 495.386 5.314 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)CCn2ccnc2C(C)C)Cc2ccccc21 643553313 KZPYQGJZHLWWOY-UHFFFAOYSA-N 466.670 5.769 0 40 JKAB CCN1CCCCN(C(=O)c2cccc(F)c2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561192 WGFOXHPHHVTXBR-RUZDIDTESA-N 474.576 5.214 0 40 JKAB CO[C@H]1C=C2[C@H]3CC(C)(C)CC[C@@]3(C)CC[C@]2(C)[C@@]2(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@H]12 1077995438 VKGXBRHZFJRMOC-URLPVXAFSA-N 456.755 7.794 0 40 JKAB biogenic CCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccc(F)cc2)n(Cc2ccccc2OC)n1 2037853976 PUWWGRPFTAYSIH-UHFFFAOYSA-N 460.505 5.900 0 40 JKAB CC(C)[C@H]1Cc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)nc(N)c23)CO1 658178 JGQGCONMAYIYTJ-OAHLLOKOSA-N 478.437 5.108 0 40 JKAB O=C(NCc1ccc(F)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 675310 NLSWFUNRSGWBDJ-AEFFLSMTSA-N 452.839 5.266 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccccc3)cc2c1 875173 VEGXQJMOLQEVNE-UHFFFAOYSA-N 471.582 5.218 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C(C)=O)c2)n1-c1cccc(Cl)c1 882829 FAMTVILWGYCCNC-UHFFFAOYSA-N 492.988 5.530 0 40 JKAB O=C(CSc1nnc(COc2ccc(Br)cc2)o1)N(c1ccccc1)c1ccccc1 892413 HGMBRKFTAYYRKT-UHFFFAOYSA-N 496.386 5.868 0 40 JKAB COc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC 895671 PGIPQZPVSRVWSU-UHFFFAOYSA-N 477.561 5.084 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)Nc1cc(Cl)ccc1Cl 1020485 YPTWXBHKMGJABU-UHFFFAOYSA-N 460.346 5.019 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)Cc1c[nH]c2ccccc12)c1cccc(F)c1 1326963 OFUMCIBBXGUINL-MHZLTWQESA-N 489.616 6.134 0 40 JKAB COc1cccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)c1 1329419 WVNIGRLVFGYANN-UHFFFAOYSA-N 480.977 5.239 0 40 JKAB Cc1ccccc1[C@H](C(=O)NCc1ccccc1)N(Cc1cccs1)C(=O)Cc1cccs1 1331570 XSXKOUKOXUVOSJ-AREMUKBSSA-N 474.651 5.747 0 40 JKAB CCOC(=O)[C@@H](Sc1nnc(COc2ccc(CC)cc2)n1Cc1ccccc1)C(C)C 1350581 XIPDXUCPKGGUDL-QHCPKHFHSA-N 453.608 5.148 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2cccs2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)cc1 1354001 HEEZBFQOYXIHJM-AREMUKBSSA-N 490.650 5.760 0 40 JKAB O=C(c1ccccc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc2ccccc2c1 1795816 SHUGWNJVBQBEJF-UHFFFAOYSA-N 481.573 6.501 0 40 JKAB CN(C)CCCNc1nc(-c2cccc(C(Cl)(Cl)Cl)c2)nc(C(Cl)(Cl)Cl)n1 1870254 SDSMMBWQNDFCEX-UHFFFAOYSA-N 492.065 5.556 0 40 JKAB CSCC[C@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 2119626 PPYMUWMCQJLJJM-NRFANRHFSA-N 493.581 5.078 0 40 JKAB biogenic Cc1c(CCC(=O)N[C@@H](C(=O)O)c2ccccc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 2123900 PLCQFHMTOTVIMM-HSZRJFAPSA-N 475.541 5.328 0 40 JKAB biogenic CCn1c2ccccc2c2cc(N3COc4c(cc5c(-c6ccccc6)cc(=O)oc5c4C)C3)ccc21 2124782 DIEQVNANYWFLAP-UHFFFAOYSA-N 486.571 7.253 0 40 JKAB biogenic CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC(=O)c1ccccc1Cl 2204203 QTZGAZNCYAPBBI-UHFFFAOYSA-N 476.912 5.975 0 40 JKAB COCCNc1nc(SC)nc2c1sc1nc(-c3ccccc3)c3c(c12)CC(C)(C)OC3 2264724 WKVLMTOUBGOVQN-UHFFFAOYSA-N 466.632 5.538 0 40 JKAB CC(C)(C)c1cc([C@@H]2SCC(=O)N2Nc2ncc(Cl)cc2Cl)cc(C(C)(C)C)c1O 2319846 SLOBCSRPIXADHH-FQEVSTJZSA-N 468.450 6.290 0 40 JKAB C[C@H](NC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12)c1ccccc1 2331965 GHPXSDSEEGTRFQ-HNNXBMFYSA-N 475.474 5.666 0 40 JKAB Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccccc3Br)c(Cl)cc12 2446715 LCRKCCIXZLXLHS-UHFFFAOYSA-N 451.700 5.114 0 40 JKAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)NC(C)C)n3-c3ccccc3)c3ccccc3n2)cc1 2643938 AHNOLPYKBBGXLY-UHFFFAOYSA-N 493.636 6.075 0 40 JKAB Cc1ccc(C)c(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccc(Cl)cc2)c1 2705691 DABCPUDFQDWBIT-UHFFFAOYSA-N 497.041 6.408 0 40 JKAB Clc1cccc(CNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)c1 2715069 ACKLLCXUWONBIA-UHFFFAOYSA-N 489.804 7.116 0 40 JKAB FC(F)(F)[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2cc(-c3nnc(S)n3Cc3ccco3)nn21 2791158 SXELDPONTBUXMK-ZBFHGGJFSA-N 480.903 5.385 0 40 JKAB COc1ccc(C2=N/C(=C/c3ccccc3OCc3ccc(Br)cc3)C(=O)O2)cc1 2822428 CDRJXXCCLHXVOL-KGENOOAVSA-N 464.315 5.381 0 40 JKAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2cccc(Cl)c2)cc1 3006376 AMSVJKLVXFVEOK-HSZRJFAPSA-N 482.964 5.576 0 40 JKAB O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)c1ccc(Cl)cc1Cl 3111097 XVSWOHFIKLGCHO-UHFFFAOYSA-N 453.188 7.159 0 40 JKAB O=C(CSc1ccc(Br)c2cccc(Cl)c12)NCc1ccc2c(c1)OCO2 3242235 TWJPSAHOEWOILA-UHFFFAOYSA-N 464.768 5.393 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)NS(=O)(=O)c1ccc(C)cc1 3287231 MGAOEBJACKIVMG-UHFFFAOYSA-N 478.979 5.064 0 40 JKAB Cc1cc(C)cc(NC(=O)c2c(N)n(-c3cccc(C(F)(F)F)c3)c3nc4ccccc4nc23)c1 3310988 QMKDSBUTGWIBMC-UHFFFAOYSA-N 475.474 6.044 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)c1 3325910 NHKSPHJNVYFWPS-XMMPIXPASA-N 473.598 5.533 0 40 JKAB COc1ccc(NC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 3339588 UEKIMQVQBFMULN-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2Cl)c1 3350860 LKRYCXRQCKCNRF-UHFFFAOYSA-N 463.386 5.139 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc12 3368483 KUXZGURGGMTZPK-UHFFFAOYSA-N 463.555 6.201 0 40 JKAB COc1ccc(/C=C/C(=O)OCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1OC 3390051 OQIMNHOLABNBFV-OMCISZLKSA-N 452.497 6.151 0 40 JKAB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]13 4410160 XFIWQQAILDPLJC-ACSMPARLSA-N 475.629 5.702 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)ccc1NC(=O)C(C)C 5944610 PYAFXHFRWQCNDV-UHFFFAOYSA-N 455.967 5.223 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(-c4nnc(-c5ccccc5)o4)c(N)c23)cc1 6246461 UQIUMQSCTVYBDT-UHFFFAOYSA-N 490.588 7.247 0 40 JKAB COc1cc(C(=O)Nc2ccc3c(c2)oc2ccccc23)ccc1OCc1ccc(Cl)cc1 6906932 OKJLXAZQUADAAR-UHFFFAOYSA-N 457.913 7.079 0 40 JKAB O=C(c1ccccc1Cl)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 8431558 ANQRRKYSSTVYHH-KHTHZKRXSA-N 495.837 8.084 0 40 JKAB COc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)no3)nnc2-c2ccncc2)cc1 8612118 DPULFNLSHNNHIO-UHFFFAOYSA-N 476.949 5.334 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1 8762962 DGGQTYFITYCABS-PMACEKPBSA-N 471.601 5.504 0 40 JKAB COc1cc(NC(=O)COc2cccc3ccccc23)ccc1NC(=O)c1ccccc1Cl 8832324 LDOFJHLLBUKGRY-UHFFFAOYSA-N 460.917 5.772 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 8861175 IDELBEGXHAHPHB-UHFFFAOYSA-N 458.728 7.951 0 40 JKAB CCc1cc(=O)oc2cc(C)cc(OC(=O)CCCCCNC(=O)OCc3ccccc3)c12 9034109 GTKPQSSPSFEQFW-UHFFFAOYSA-N 451.519 5.056 0 40 JKAB biogenic Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(Br)cc1)N(Cc1cccnc1)C3=O 9243802 YUBNLAHSCQKXQJ-OAQYLSRUSA-N 495.760 5.658 0 40 JKAB CCOc1ccc([C@H]2NC(S)=NC(c3ccccc3)=C2C(=O)Nc2ccc(C)cc2)cc1OC 9304777 DBQYEJJZYGNWAL-RUZDIDTESA-N 473.598 5.382 0 40 JKAB O=C(Nc1ccccc1)c1oc2ccccc2c1NC(=O)C1c2ccccc2Oc2ccccc21 9343910 YTZYWLUZXZSDLH-UHFFFAOYSA-N 460.489 6.561 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1 9346326 AFRPCAIFVDJDSR-JWQCQUIFSA-N 456.546 5.660 0 40 JKAB Cc1nn2c(N3CCN(C4CCCC4)CC3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 9346470 HMVSSUCCMAFGAX-UHFFFAOYSA-N 452.046 5.720 0 40 JKAB CCc1cccc(C)c1-n1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccccc1 9390852 JXAYXRBBJXRQSA-UHFFFAOYSA-N 472.614 5.369 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(F)cc3)nnc2[C@@H](C)N2CCCCC2)cc1 9468664 MMHCEIOKYNMHTO-MSOLQXFVSA-N 483.613 5.081 0 40 JKAB COc1ccc(-c2csc3nc(/C=C/c4cccc(C(F)(F)F)c4)[nH]c(=O)c23)cc1OC 9492881 IUPKHISAHSCTJB-RMKNXTFCSA-N 458.461 5.858 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccccc3C)o2)cc1 9549964 AUEXIXQBHCEWLF-UHFFFAOYSA-N 451.573 5.441 0 40 JKAB COc1ccc2c(CSc3nnc(-c4ccoc4C)n3Cc3ccccc3)cc(=O)oc2c1 9596632 WRBQPGWWAGYZEF-UHFFFAOYSA-N 459.527 5.302 0 40 JKAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1noc2c1C[C@@H](C(C)(C)C)CC2 9597949 UHZBHMXVGZVBAO-HNNXBMFYSA-N 475.420 6.246 0 40 JKAB FC(F)Sc1ccc(Nc2nc(NC3CCCC3)nc3c2cnn3-c2ccccc2)cc1 9648302 QJHVHBVQNRGECF-UHFFFAOYSA-N 452.534 6.228 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3C[C@@H]3CCCO3)cs2)cc1OC 9957973 LTYFULGXIQAKGQ-SFHVURJKSA-N 495.626 5.009 0 40 JKAB Clc1ccc(Oc2ccc(Nc3ncnc4c3cnn4-c3ccc(Cl)c(Cl)c3)cc2)cc1 10253872 LCKDNAYUZDWESW-UHFFFAOYSA-N 482.758 7.312 0 40 JKAB Cc1cc(OCC(=O)c2ccc(-c3ccccc3)cc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 11866608 UKFSVONPUNMHRU-UHFFFAOYSA-N 474.556 6.929 0 40 JKAB CC(C)(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 12192745 ZQKBCAGUIHMRAV-NOZRDPDXSA-N 495.848 7.642 0 40 JKAB CC1(C)Cc2c(c(-c3ccccc3)nc3oc4c(=O)n(Cc5ccccc5F)cnc4c23)CO1 12324288 ITKHLCRYDXRYNB-UHFFFAOYSA-N 455.489 5.243 0 40 JKAB COc1cc([C@@H]2c3cccn3CCN2C(=O)Nc2ccc(Cl)c(Cl)c2)cc(OC)c1OC 12344766 XKPWEKOKBNVZFM-OAQYLSRUSA-N 476.360 5.458 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1CCCc1ccccc1)Nc1ccc(Cl)cc1 12469681 GQAHQPMHAGWTAA-QHCPKHFHSA-N 478.017 5.304 0 40 JKAB Cc1ccc(/C=C/C(=O)N(c2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCCC2)c2ccco2)o1 12483938 XLQFYGCSCWVZHO-FIUWIIBXSA-N 476.529 5.146 0 40 JKAB FC(F)Oc1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc4c(c3)OCCO4)=NN21 12561621 ARBWXGYQWXSZHK-CYFREDJKSA-N 450.441 5.302 0 40 JKAB CC(C)CNC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1ccccc1 12564783 IUBVAQPQSBGHBT-YZSQISJMSA-N 499.014 5.736 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCc3ccc(Cl)cc3Cl)[C@H]2c2cccs2)cc1 12631915 SGMZGBCNALNZFZ-AVRDEDQJSA-N 460.382 6.201 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 12649375 KJCLZRUIVGBDLT-CALCHBBNSA-N 454.621 5.956 0 40 JKAB CCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nnc1-c1ccc(C(C)(C)C)cc1 12744207 VUMVOMOETKLVKX-KRWDZBQOSA-N 493.702 6.184 0 40 JKAB O=C(Nc1ccccc1)C1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)CC1 12805185 IQUUGPLHAAUBAH-XMMPIXPASA-N 496.567 5.054 0 40 JKAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cc1csc(-c2ccccc2Cl)n1 12877588 BOYWXSKFOCIZTI-UHFFFAOYSA-N 487.412 5.335 0 40 JKAB COc1ccc(-c2nc(CN[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)cs2)cc1OC 12913493 YAPDYRONGWLWGB-XMMPIXPASA-N 454.592 5.476 0 40 JKAB COc1ccccc1CN(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(C(C)C)cc1 13026692 ULWKYOWAKBQTHD-HHHXNRCGSA-N 474.601 5.854 0 40 JKAB C[C@H]1CCCCN1C(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@H](C(C)(C)C)C3 13065325 QUXZZBGMEDFFCX-RDJZCZTQSA-N 457.709 6.213 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 13149535 LRSKOVWGYCTQPH-UHFFFAOYSA-N 458.297 5.029 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13498421 ITEVGKHRDNSGEL-VWLOTQADSA-N 472.637 5.232 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)cc2c1 13500446 SVDNQPPBRLMXOG-HHHXNRCGSA-N 496.615 5.058 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500485 BKCBSFPUMBNGPK-QHCPKHFHSA-N 478.666 5.429 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)o1)c1nc(-c2ccccc2)cs1 13502020 JWXMZUFDQALDJC-UHFFFAOYSA-N 464.616 5.913 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(CCC2=CCCCC2)C(=O)c2cccs2)cc1 13561471 PINXLDNMGZPHBJ-NDEPHWFRSA-N 492.729 7.394 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccs3)c(-c3cccs3)n2)cc1 13566467 CNUNCGDXIYPAMV-UHFFFAOYSA-N 466.613 5.652 0 40 JKAB c1ccc2c(NCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3 13612191 NECDJQNRWSICKG-UHFFFAOYSA-N 464.657 7.235 0 40 JKAB in-vitro Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c2C)cc1 13678579 JBBJECBZORVPOF-UHFFFAOYSA-N 462.615 5.199 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(OCc2ccccc2Cl)cc1 13687631 VYAIGMZZTFRZAA-UHFFFAOYSA-N 480.844 6.889 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(CSc2ccccc2)cc1C)N(c1ccc(C)cc1)S(C)(=O)=O 13713459 VHECYDWRBWDQLQ-VWLOTQADSA-N 482.671 5.779 0 40 JKAB COc1ccc([C@H](NC(=O)CN[C@@H](C)c2ccc(Br)cc2)c2ccccc2)cc1 14095125 TWYOVEKATKSKIA-BXKMTCNYSA-N 453.380 5.014 0 40 JKAB CCOc1ccc(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)cc1 14270002 VMFHHMLSSYZMOM-UHFFFAOYSA-N 459.365 5.136 0 40 JKAB COc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1NC(=O)C(C)C 14271206 DNYRLZQRTBHSAF-WEVVVXLNSA-N 466.390 5.123 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)nc2c1 14272296 OXUNIGYZLOWRIE-UHFFFAOYSA-N 454.570 7.122 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(N3CCCC3)c(Cl)c2)c1Cl 14273155 FGDWJHBBWHFYJT-UHFFFAOYSA-N 462.204 6.535 0 40 JKAB CC(C)(C)C(=O)NC(=S)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 14274690 RBANYYHQIVIEMS-UHFFFAOYSA-N 482.403 6.270 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(I)cc1C(F)(F)F 14278721 QJWLRERYISEDCE-UHFFFAOYSA-N 483.655 5.760 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414803 RLMBJUMGDQONFO-UHFFFAOYSA-N 495.428 5.019 0 40 JKAB CC(C)CCOc1ccc(Br)cc1C(=O)Nc1ccc(OCCOc2ccccc2)cc1 14650629 LDDIAXQERZINJC-UHFFFAOYSA-N 498.417 6.584 0 40 JKAB O=C(NCc1ccccc1)c1nc(SCc2ccccc2F)ncc1Sc1ccccc1 15860691 NJKKURXEXVPZNO-UHFFFAOYSA-N 461.587 5.989 0 40 JKAB COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 15881311 HDYLXZJZDMQGHR-UHFFFAOYSA-N 486.528 5.218 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(Cl)c(Cl)c4)o2)N3)C1 15946195 OIEATIVOZJJHLW-PEBXRYMYSA-N 489.468 8.285 0 40 JKAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(c2cc(-c3cccc4ccccc34)[nH]n2)CC1 15986934 CKPQJTDKKIDMRJ-UHFFFAOYSA-N 485.531 5.817 0 40 JKAB aggregator Cc1cc(C)cc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)c1 16712786 VPLGQVHPBPTDDK-UHFFFAOYSA-N 458.487 7.467 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2-c2ccc(Cl)cc2)c1 16789120 UEXIQWQPRMYFIP-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB O=c1[nH]c(-c2ccccc2OCCOc2ccc(Br)cc2)nc2sc3c(c12)CCCC3 17159436 WXJVNVZKDZEZRC-UHFFFAOYSA-N 497.414 5.751 0 40 JKAB CN1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)C1 19866390 OKGLISUKKMVBEO-UHFFFAOYSA-N 482.030 5.064 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1cc(C(=O)O)c(Cl)cc1Cl 20150875 YHEBPQJVEUZDCY-ZZXKWVIFSA-N 471.123 6.910 0 40 JKAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)Nc1nc(-c2ccccc2)cs1 20169125 XSSRWDQFDJWWCZ-AWEZNQCLSA-N 486.022 5.290 0 40 JKAB Cc1ccc(C)c(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)c1 20481805 OZYOMYOFZCVIIK-RUZDIDTESA-N 464.631 5.402 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(OC)c(Cl)c4)cc3)CC2)cc1 20528650 VFFPAIJKZHNVTL-UHFFFAOYSA-N 477.992 5.126 0 40 JKAB Cc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)cc1C 20616552 DFCCQPXMLSSGOE-GFMRDNFCSA-N 454.349 5.753 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3)CC2)cc1 21595589 BLEBTNQZTISIQY-FBMGVBCBSA-N 491.591 5.869 0 40 JKAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3cccc4ccccc34)cc2)S(C)(=O)=O)cc1 22231608 VCMWTCCHBGKDHE-UHFFFAOYSA-N 474.582 5.132 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(CN2CCc3ccccc32)cc1 22534408 STIPZPAQZGSFGT-UHFFFAOYSA-N 464.634 7.102 0 40 JKAB CN(Cn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O)[C@H](c1ccccc1)c1ccc(F)cc1 26232258 VTQNIDQJINKZQW-XMMPIXPASA-N 467.466 5.747 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccccc3F)nc2C(=O)Nc2ccccc2C)cc1 28293359 HZPVZFWCOXKBFV-UHFFFAOYSA-N 475.614 6.928 0 40 JKAB CC[C@@H](NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl)c1ccc(C)cc1 30752441 NVIUFFAYBANPRQ-HSZRJFAPSA-N 456.995 5.639 0 40 JKAB Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)Cc1ccc(Br)cc1 32609889 VJFAVPFLBRWDKH-UHFFFAOYSA-N 483.193 5.787 0 40 JKAB COc1ccc(-c2nc(CSc3nc4sc(C)c(C)c4c(=O)n3C)cs2)cc1OC 32670086 ZWDHSPSBGLOBLD-UHFFFAOYSA-N 459.618 5.045 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2s1)Nc1ccc(F)cc1 33018410 JJJIKYSFAFHHII-UHFFFAOYSA-N 486.981 6.464 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCc3ccc(C)cc3)nc2c1 33077634 QMENPCRMHKBWGJ-UHFFFAOYSA-N 471.626 5.743 0 40 JKAB COc1cc(OC)c(NC(=O)Nc2ccc3nc(-c4cccc(Cl)c4)cc(OC)c3c2)cc1Cl 33129251 AJNRDFNHAGYXDU-UHFFFAOYSA-N 498.366 6.878 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4sc5c(c4C(=O)O)CCCC5)c3C)C2=O)cc1 33644169 POJIBYWAWAXZKN-BKUYFWCQSA-N 489.597 5.134 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccc(-c4c(Cl)cccc4Cl)o3)SC2=S)c(OC)c1 35041533 CITFNIULXQWDFM-ODLFYWEKSA-N 492.405 6.676 0 40 JKAB CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H]2C[C@H](C)CC[C@@H]2C(C)(C)S3)cc1 35982094 MSFLUHAEFMHFFO-OLMNPRSZSA-N 474.648 5.129 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)CCC(=O)c4ccccc4)c3)s2)cc1 39742241 PRPPIANYHYVDIA-UHFFFAOYSA-N 486.553 5.068 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cccc(OCc2ccc(C)cc2)c1 40916330 VNYJELFZGUIMMM-AREMUKBSSA-N 481.556 5.102 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 44849952 MFILTLXKGQQELE-OAQYLSRUSA-N 462.930 5.076 0 40 JKAB Cc1ccc(C)c(CSc2nnc3n(Cc4ccc(C(C)C)cc4)c(=O)c4sccc4n23)c1 45924556 FGSHZCGAHKZSTF-UHFFFAOYSA-N 474.655 6.187 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)c1 46078803 JGTRPLSQNDQIJD-UHFFFAOYSA-N 450.922 5.203 0 40 JKAB CNC(=O)c1sc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)nc1C 51330451 TZQAVPRBGXWYKD-OWJNTYTISA-N 478.568 5.890 0 40 JKAB O=C(c1cn(CCCOc2ccccc2Cl)c2ccc(Br)cc12)C(F)(F)F 59109428 ZUANWXJYCSAVOI-UHFFFAOYSA-N 460.677 6.271 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)nn12 59294020 OOBUUMOLXJCDRG-ACCUITESSA-N 461.934 5.727 0 40 JKAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)[C@@H](C)Oc3cc(C)ccc3C(C)C)n2)cc1 59299839 ULZPGQCNRRAKMI-QZTJIDSGSA-N 465.619 5.845 0 40 JKAB CC(=O)Nc1cc(NC(=O)CSc2csc(-c3ccc(Br)cc3)n2)ccc1F 62577419 RCVOTUYGVCWBDF-UHFFFAOYSA-N 480.384 5.401 0 40 JKAB CSc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccccn2)c1 67295030 YHBVIBTZVLFOHN-LVWGJNHUSA-N 466.360 5.797 0 40 JKAB COc1ccccc1-c1sc(=S)n2c3ccccc3c(=O)n(Cc3ccccc3Cl)c12 67334614 ITSUFOZRBKWDHV-UHFFFAOYSA-N 464.999 6.422 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@@H]2CCCCN2C(=O)OCc2ccccc2)cn1)C1CCC1 72215472 CWQZBBCWSTZGPN-QHCPKHFHSA-N 465.594 6.239 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@@H]1CCCCN1C(=O)OCc1ccccc1)C1CCCCC1 72215772 XRYHMBVZBNXXEY-VWLOTQADSA-N 493.648 7.020 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cn[nH]c5C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 95949911 VZTPGUKTGYGPEQ-KSRGRTODSA-N 492.748 7.398 0 40 JKAB Cn1c(SCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)nnc1C1CC1 96499396 AZSPRAFGLVCIQV-LQBLIBPBSA-N 483.641 5.608 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc45)[C@@H]3C2=O)cc1Cl 100935328 KGDAWQUMZNCGLS-GSDHBNRESA-N 468.940 5.853 0 40 JKAB CC(C)c1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3nc(C(F)(F)F)nn32)cc1 101070039 NMKWFEOGPGGKEN-GOSISDBHSA-N 463.301 6.239 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@H]2C(=O)N1c1cccc(Cl)c1 102757256 LQZRBGXDTNKSHL-VJBWXMMDSA-N 490.346 5.593 0 40 JKAB CSc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 103102813 FXTFSKMSZFGQQN-VLGSPTGOSA-N 484.577 6.222 0 40 JKAB C[C@@H](NP(=O)(/C=C(\Cl)c1ccccc1)/C=C(/Cl)c1ccccc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103441321 GZELMMQFHZYUJO-WPQMXUASSA-N 460.385 8.154 0 40 JKAB COc1ccc(-c2nnc([C@H](C)OC(=O)c3c4c(nc5ccccc35)/C(=C\c3ccco3)CC4)o2)cc1 105302485 YCOUWTSUGPOUNJ-DOMQTXCISA-N 493.519 6.291 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 168956166 SXXFJYNJHFOCRY-UHFFFAOYSA-N 478.520 5.613 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc(Br)c1OC 215132039 YPAIPFWDUDOWHS-FRKPEAEDSA-N 486.746 5.495 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222621104 YUSCESCMWCYHRM-HHHXNRCGSA-N 493.047 5.303 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 222702655 FUDIECDUSCFDAY-NRFANRHFSA-N 465.421 5.321 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 222789212 LYEJJMOYBJLTOP-QHCPKHFHSA-N 473.375 5.061 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 222813606 VXUKWJKUIVJKCK-NRFANRHFSA-N 477.048 6.194 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223113814 WUGRARDXCGJMDX-NDEPHWFRSA-N 470.657 5.693 0 40 JKAB O=C(NCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223135295 XMQBFUUSUHKPSC-LJAQVGFWSA-N 497.038 5.839 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1Cl 223325854 QFYOOLVRLNAHGW-JJEOQYAHSA-N 453.995 5.455 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1F 223709531 GJJJCHWKXNLHIR-IBVKSMDESA-N 464.556 5.062 0 40 JKAB Cc1ccc(N(CC(=O)NC[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 223833142 UPEZWZDAJFUQAX-HXUWFJFHSA-N 471.022 5.072 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223839542 IJJTWILTLHRESR-IZLXSDGUSA-N 482.653 6.373 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 224065221 WRNOXWXIJWWQLN-SANMLTNESA-N 463.021 5.357 0 40 JKAB Cc1ccccc1OCCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224121036 JQQWKXUFHRLJQI-AREMUKBSSA-N 481.017 5.231 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(C)cc1 224200132 DTWMPEBFURRVPM-AREMUKBSSA-N 495.088 5.907 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)cc1 224264242 TUYLFJQPSRTSDI-UIOOFZCWSA-N 471.651 6.928 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 224307133 YJDJQHMACBOCSH-OAQYLSRUSA-N 467.462 5.809 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(COc3cccc4ccccc34)c2)cc(C(=O)OC)c1 224307766 WAFJDGKMEJFADC-UHFFFAOYSA-N 499.519 5.253 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Br)c2)cc1 224408051 QLFSXTZMAKBUOD-DHIUTWEWSA-N 493.405 5.951 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1-c1nccs1 224456539 UUDHPGFLFGRXGN-NHCUHLMSSA-N 466.035 5.776 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2cccnc2)c1C 224558888 JQKCZZLXCCJNSD-JWQCQUIFSA-N 455.587 5.070 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c2ccccc2O1 224576597 MGOZLQRSBQQLAP-OAQYLSRUSA-N 484.643 5.386 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C)c(C)c1 224578772 JAXUXJAYRHNUTD-CLJLJLNGSA-N 454.599 5.675 0 40 JKAB C[C@H](CNC(=O)c1ccc(CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 224751059 GTERVTFKJSDGCY-QGZVFWFLSA-N 491.440 5.493 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224816530 IWBYAMDKJGDPLY-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB Oc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878332 GMJIXCNBMSIJQQ-PKTZIBPZSA-N 462.962 5.114 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224891556 QVZSHAMWUHJMFR-MHZLTWQESA-N 477.048 5.746 0 40 JKAB CCCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 225009613 VGKHTEQXYUKQTN-HSZRJFAPSA-N 471.439 5.248 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)Cc1c(Cl)cccc1Cl 225066718 SOCRVPJGQDEOAL-XMMPIXPASA-N 475.460 6.101 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 225088511 ZZFXEDWSGYGCMX-UXHICEINSA-N 461.071 5.853 0 40 JKAB CN([C@@H](Cc1cc(Cl)ccc1Oc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1 225167420 VHTRHQXKNAWSJR-FQEVSTJZSA-N 480.369 5.102 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225167630 HEHHGHVXPZAZGO-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225244886 ILLUFDWNIKVRJU-WJOKGBTCSA-N 496.695 6.271 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)nc1 225337545 SYTSDFJTNZTDPO-FTJBHMTQSA-N 469.614 5.540 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225447945 RVMRMVONWHLUNV-DNQXCXABSA-N 456.630 5.583 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C)cc1 225649324 XWCCVLXWDFSUHG-LJAQVGFWSA-N 486.656 5.493 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@](O)(CC(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 253609035 DSPDEUDGQXLNHO-WFDOWSJZSA-N 458.815 9.275 0 40 JKAB COc1cc(NC(=O)c2ccc3c(c2)[C@@H]2O[C@H](C)CC[C@H]2[C@](C)(CCCC(C)C)O3)ccc1O 257249080 JGTCZJLSEWAODA-NHRTVERYSA-N 467.606 6.487 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2ccc(Cl)cc2C)cc1 260793309 NHAQGTPVCPINQF-FQEVSTJZSA-N 471.022 5.072 0 40 JKAB CCOc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)cc2)S(C)(=O)=O)cc1 260920083 FLXZVMAHPTYKEB-HXUWFJFHSA-N 492.641 5.031 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc2C)cc1 408544084 HALHQJKFEVENOL-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2C)c1 408546837 WJJKXDPSTZQTOO-UHFFFAOYSA-N 470.594 6.332 0 40 JKAB O=C(CNC(=O)c1ccc(COc2ccc(Cl)cc2)o1)Nc1cc(Cl)ccc1Cl 408561550 JLPIYCHLJYIQOI-UHFFFAOYSA-N 453.709 5.187 0 40 JKAB Cc1cc(C)cc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(Cl)cc3)cc3cc(Cl)ccc32)c1 408582064 VHOBDZKCRGFQFD-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Cl)c2)cc1 408584058 LIVNOCUCXGROLN-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB COc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)ccc1OC(C)C 408630686 ADPJILNFZFIHTI-GRSHGNNSSA-N 476.938 5.412 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccccc2F)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 408633260 JLBULDGVICCOPA-BKUYFWCQSA-N 482.920 6.326 0 40 JKAB COc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1Br 408634985 WCQNNMOVPJMFPE-DHDCSXOGSA-N 467.728 5.379 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)N(C)C4CCCCC4)cc3)C(=O)[C@@H]2C1 408683856 NQIXVHDLUWSKPJ-ILBGXUMGSA-N 499.611 5.189 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccccc2)cc1Cl 408699889 ZYSUCXDLCLOCIW-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]12 408719292 BSUMRTBQBSLNNQ-MPCVTRCCSA-N 475.588 6.019 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccc2ccccc2c1 408819277 PSGKDECEPMZBQP-NHDPSOOVSA-N 484.371 5.856 0 40 JKAB COc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)CC1 408829539 PKUQGPRDLJTDCN-UHFFFAOYSA-N 483.656 5.112 0 40 JKAB O=C(CSCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408921137 SVXBKDSTUIQXCP-UHFFFAOYSA-N 480.533 5.378 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCC(=O)Nc2ccccc2C)=N1 408986419 CFPGEQIMDSICFL-RUZDIDTESA-N 470.598 5.280 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409007162 UIJDKIXHJYPOEL-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)S(C)(=O)=O)cc1 409028793 SQRGRBUKWBUQTH-UHFFFAOYSA-N 498.648 5.804 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)Cc2cccc(C)c2)cc1 409062768 ANLBOWDWNLLXCY-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc2ccccc2c1 409065517 JBQQYUFXJULVGJ-MFKUBSTISA-N 498.966 6.568 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 409104687 DYICXLQGXBBBAK-UHFFFAOYSA-N 497.393 5.875 0 40 JKAB O=C1S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N1CC1CCCCC1 409122743 BEPUOPPLGHAXOA-FYJGNVAPSA-N 476.425 7.189 0 40 JKAB O=C(O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C1=O 409130402 HRROPFVHYJYMAM-VXLYETTFSA-N 488.348 5.847 0 40 JKAB CC(C)n1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)c2ccccc21 409159968 ONLHIBHSWGELFM-RGVLZGJSSA-N 455.377 6.221 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1Cl 409209951 IRPQLHUIMSECJZ-JAIQZWGSSA-N 496.928 5.282 0 40 JKAB COc1ccc2ccc(OC)c(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)c2c1 409247286 MBTYFMNKPNSOIR-CIAFOILYSA-N 482.945 5.185 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)c1C 409359497 OUJHMMUPKSZULQ-UHFFFAOYSA-N 471.380 5.338 0 40 JKAB CCn1c(SCc2ccc(F)cc2)nnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C 409359754 XXUHQKKLBNWPHZ-IBGZPJMESA-N 481.424 6.163 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2C)c(C)c1 409410942 AYFMPYTZAVAHMN-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc1-c1ccccc1 585152328 PXSDTLUCMNIAKD-GOSISDBHSA-N 468.644 5.793 0 40 JKAB O=C(O)c1ccc([C@H]2CCCN2S(=O)(=O)CCCc2ccccc2)nc1-c1cccc(Cl)c1 585265461 FLRQHLKQFQJHLL-HSZRJFAPSA-N 485.005 5.200 0 40 JKAB CC(C)CCN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(Cl)c(F)c1)O2 585267769 QTAJCAZQNIRBRD-VWLOTQADSA-N 461.961 5.378 0 40 JKAB Cc1nn(C)cc1NC(=O)COc1cccc([C@@H]2OC[C@@H](c3cccc(Cl)c3)C[C@H]2C(C)C)c1 585293373 VVNFTSFNODIJQU-DDZLNHKNSA-N 482.024 5.917 0 40 JKAB Cc1cc(C)cc([C@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C(C)(C)C)C(C)(C)C)c1 1857795080 KWRMNXVWUMXHOY-QXNWPYRLSA-N 459.680 7.149 0 40 JKAB C[C@H](Cc1ccccc1Cl)C(=O)Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1 2037845489 FUTOGEZALMJNRV-CYBMUJFWSA-N 454.400 5.705 0 40 JKAB FC(F)(F)c1ccc(OCOc2ccc(C(F)(F)F)cc2Br)c(Br)c1 2362803844 SBXCVZMCGPCZIM-UHFFFAOYSA-N 494.023 6.665 0 40 JKAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1cccc(Cl)c1 870494 PMQSEGWHGTZIFA-UHFFFAOYSA-N 450.395 5.256 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N(c3ccccc3)c3ccccc3)nnc2-c2ccncc2)cc1 886926 JNTAEKNLXSKSTO-UHFFFAOYSA-N 477.593 6.095 0 40 JKAB Cn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1 906758 PQUYYGOONKZFNZ-UHFFFAOYSA-N 494.020 5.390 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C[C@H]2CCCO2)c(C)c1 923536 YJMAANXYJAOXTI-HXUWFJFHSA-N 486.041 5.070 0 40 JKAB CC(=O)Nc1cccc(C2=Nc3ccccc3S[C@H](c3ccc(Br)cc3)C2)c1 952054 QQOBSRBIRQUDPM-QHCPKHFHSA-N 451.389 6.765 0 40 JKAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1Cl 1092681 LBBXLEKQXVJUSV-UHFFFAOYSA-N 467.972 5.844 0 40 JKAB CCOC(=O)COc1cc2c(cc1[C@H](C)c1ccc(OCc3ccccc3)c(OC)c1)OCO2 1582410 NCJVOKQUPJADGH-GOSISDBHSA-N 464.514 5.097 0 40 JKAB COc1ccc(NC(=O)CSc2nc(C)nc3c2sc(=S)n3-c2ccccc2)cc1 1638190 FNWBMWVOKIHILT-UHFFFAOYSA-N 454.602 5.259 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCCc2c(Cl)nc(N)nc2-c2ccccc2)c2ccccc2)cc1 1749938 VWQMRYVFMCTDRZ-UHFFFAOYSA-N 493.032 5.516 0 40 JKAB Cc1cccc(C)c1OCCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1814318 WURPIYHFFGHMIH-UHFFFAOYSA-N 461.005 6.973 0 40 JKAB COc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1 2077416 OLUWFGQXFGADGJ-UHFFFAOYSA-N 478.566 5.778 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1)N(C(C)=O)c1ccccc1-2 2094886 XVBPNVBOCCCMOM-DEOSSOPVSA-N 480.590 5.282 0 40 JKAB COc1cc(C(=O)N2c3cc(C)ccc3-c3c(ssc3=S)C2(C)C)cc(OC)c1OC 2254541 YXENTTAVKFZQQJ-UHFFFAOYSA-N 473.641 6.436 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(OCc5ccc(Cl)cc5Cl)ccc34)c(=O)oc12 2346997 IRUUGBRWINYBRX-UHFFFAOYSA-N 495.314 6.461 0 40 JKAB Cc1ccc(-c2nc(-c3cccnc3)sc2CC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 2617706 FRBZCENOPXZPJB-UHFFFAOYSA-N 474.611 5.011 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc(Br)cc1 2626899 FUERLOYBPNEHOJ-UHFFFAOYSA-N 469.364 5.080 0 40 JKAB O=c1cc(CSc2nnc(NC3CCCCC3)s2)nc2scc(-c3ccccc3)n12 2664301 IUIFCZBIPJXUJX-UHFFFAOYSA-N 455.634 5.311 0 40 JKAB COc1cccc(C(=O)NC(NC(=O)c2cccc(OC)c2)c2cccc(Oc3ccccc3)c2)c1 2696715 VICNZGZTXSNKHR-UHFFFAOYSA-N 482.536 5.355 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccccc2Cl)sc(C)c1-c1ccc([C@H](C)CC)cc1 2759077 JFTAUCNSCQOJPN-MRXNPFEDSA-N 486.033 7.085 0 40 JKAB FC(F)Oc1ccccc1[C@H]1C=C(c2ccccc2C(F)(F)F)Nc2nc3ccccc3n21 2919099 IAZRQLMQRTXLGP-HXUWFJFHSA-N 457.402 6.713 0 40 JKAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1 3260848 KCCIIGCUVIQQJL-UHFFFAOYSA-N 497.338 5.045 0 40 JKAB aggregator COc1ccc(NC(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)cc1OC 3270073 OVZUSWLKWNSJOD-UHFFFAOYSA-N 474.513 5.197 0 40 JKAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl 3271992 JUJOJHVPQCVOEB-UHFFFAOYSA-N 499.876 6.073 0 40 JKAB aggregator CCOc1ccc(NC(=O)c2ccc(NC(=O)/C=C/c3ccc(OC(F)F)c(OC)c3)cc2)cc1 3277413 GRAPKCFYKIYGER-PJQLUOCWSA-N 482.483 5.600 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N[C@@H](C)c1ccccc1 3286344 JVFAHPOIPGGOES-HNNXBMFYSA-N 469.661 5.170 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1C 3293764 VEIJUOBAJZLEIW-QGZVFWFLSA-N 496.036 5.583 0 40 JKAB CCOc1ccc(-n2c(SCc3cc(=O)oc4cc(C)ccc34)nnc2-c2cccnc2)cc1 3295651 SGBQLXNXNADYMJ-UHFFFAOYSA-N 470.554 5.435 0 40 JKAB Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc(Br)cc2)c2ccccc2)cc1Cl 3301201 VEUOMHMMORJUPG-HXUWFJFHSA-N 458.739 5.948 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccccc1-c1ccccc1 3316652 RBEWQRZCHNOSII-UHFFFAOYSA-N 452.539 5.925 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1)Nc1ccc2c(c1)OCO2 3353846 FHWABLFLWGIJCI-UHFFFAOYSA-N 482.561 6.065 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc(Cl)c(Cl)c1 4121925 CGWMYXGKPXDMGK-UHFFFAOYSA-N 494.831 5.923 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)n1c(COc2ccccc2)nc2ccccc21 6153472 CVSIREVOGZJUSE-UHFFFAOYSA-N 466.868 5.525 0 40 JKAB C[C@@H](NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)C12CC3CC(CC(C3)C1)C2 8430619 LPUWUWDLDIBDDS-LREROPASSA-N 489.457 6.999 0 40 JKAB COc1ccc([C@]2(O)c3cccc(Cl)c3[C@@](O)(c3ccc(OC)cc3)c3cccc(Cl)c32)cc1 8453459 DYPPQOHHXKFEEI-HNRBIFIRSA-N 493.386 5.892 0 40 JKAB Cc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4Br)C3)nc3ccccc32)cc1 8758268 DZAUTFJUNMUQFM-LJQANCHMSA-N 490.401 5.707 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1 8831498 JANRIVYZJZBQAC-UHFFFAOYSA-N 473.520 5.594 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 8835686 LSAFOTDVJSIZIH-UHFFFAOYSA-N 495.560 5.974 0 40 JKAB Cc1cccc(OCc2nc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)no2)c1C 8873125 HTZPJZHRVGSWBN-UHFFFAOYSA-N 455.558 6.482 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)Nc1ccnn1C1CCCC1 8895518 MJQSFBBRLGPFJF-UHFFFAOYSA-N 471.030 5.756 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)c3)oc2c1 8899318 CGLCMUJDMZSSEC-UHFFFAOYSA-N 497.765 8.276 0 40 JKAB Cc1ccc(C(=O)N[C@H](CC(C)C)c2nc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCO3)cc1 9128212 JLNWYEZNXXATSN-HSZRJFAPSA-N 498.583 5.229 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3n2)cc1 9142415 GKTDXBSTFXRVLE-UHFFFAOYSA-N 471.973 5.662 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc3c(c2)Cc2cc(NC(=O)COc4cccc(C)c4)ccc2-3)c1 9144599 PONIROUPQOQMBI-UHFFFAOYSA-N 492.575 5.910 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)CC2)c(F)c1 9209267 QYQMFMXZFLPKCN-UHFFFAOYSA-N 469.516 5.313 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9217358 GEUFGJFVDDSDPU-VQTJNVASSA-N 495.668 6.198 0 40 JKAB FC(F)(F)c1nc(SCc2nnc(-c3ccccc3Br)o2)c2ccccc2n1 9218416 UXQJWJJMDFOKON-UHFFFAOYSA-N 467.270 5.753 0 40 JKAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(-c2cccs2)nc2ccccc12 9255295 IKEDOAQWVVICSW-HNNXBMFYSA-N 460.584 5.214 0 40 JKAB COc1ccc(-c2nnc(SCc3cccc(Br)c3)n2-c2ccccc2)cc1 9307736 HKIOJIIRYINHMY-UHFFFAOYSA-N 452.377 5.998 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@H](C)c3nc4ccccc4n3C(F)F)c2)cc1 9317674 DYFCFEPRRIGRSD-QGZVFWFLSA-N 498.555 5.340 0 40 JKAB CCOc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@@H]3c2cccc(OC)c2)cc1OC 9345744 CDOZLJFKSMXDKR-WUFINQPMSA-N 496.567 5.215 0 40 JKAB c1ccc(C2=NN(c3ccc(CNc4ccc(C5CCCCC5)cc4)cc3)[C@@H](c3ccccc3)C2)cc1 9380283 QUFNSKAMHPBOPA-UUWRZZSWSA-N 485.675 8.702 0 40 JKAB CCCCOc1ccc(C(=O)Nc2scc3c(C(=O)OCC)nn(-c4ccccc4)c(=O)c23)cc1 9381309 ARXPONOWBXYNGS-UHFFFAOYSA-N 491.569 5.055 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)CSCc1ccccc1)CC2 9391364 HCYDAYSKERTTQY-AREMUKBSSA-N 491.653 5.759 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)Nc4ccccc4C)sc3n2)cc1 9424882 AHGMFBOJEVPGQY-UHFFFAOYSA-N 479.605 7.090 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)n2)c1 9463817 USLNNEYNNFSEBC-UHFFFAOYSA-N 481.672 5.736 0 40 JKAB COCCn1c(C)cc(C(=O)COC(=O)CSC(c2ccccc2)c2ccccc2)c1C 9467907 RUNVFSWYFKQHMA-UHFFFAOYSA-N 451.588 5.000 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c2ccccc2S1 9516749 QEFWCKLGSKBVDL-LJQANCHMSA-N 487.654 5.398 0 40 JKAB CC(=O)Nc1cccc(C(=O)N(Cc2ccco2)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)c1 9553410 XKHKKSCGZAIACJ-UHFFFAOYSA-N 487.600 5.839 0 40 JKAB COc1ccc(C[C@@H](NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)c2ccc(OC)cc2)cc1 9579002 MLGNAKJFBRGKLW-WNCULLNHSA-N 487.600 5.048 0 40 JKAB O=c1cc(CSc2nnc(-c3ccco3)n2C2CCCCC2)nc2ccc(Br)cn12 9580528 JFRLDRUIVMZCOU-UHFFFAOYSA-N 486.395 5.106 0 40 JKAB c1ccc(-n2c(SCc3csc(C45CC6CC(CC(C6)C4)C5)n3)nnc2-c2cccs2)cc1 9614358 IBCJPTNSCSWPPB-UHFFFAOYSA-N 490.723 7.212 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9634219 JCBBSULEEGYNPH-UHFFFAOYSA-N 487.610 5.185 0 40 JKAB O=C(NCCc1c[nH]c2ccccc12)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 9763593 LUKKIMKSWQFBDZ-UHFFFAOYSA-N 467.613 5.318 0 40 JKAB COc1ccc2c(CC(=O)N(c3ccc(C(C)=O)cc3)c3nc4ccccc4s3)coc2c1 9783127 NNAOEWHQCDGWHM-UHFFFAOYSA-N 456.523 6.161 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1Cl 9892043 AWNAVYOGCPMRJV-UHFFFAOYSA-N 465.962 5.982 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(OCc3ccc(C)cc3)cc2)n2ncnc2N1 9905473 DGNKUDFHHGTMHW-RUZDIDTESA-N 485.975 5.747 0 40 JKAB O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1nnc(-c2ccccc2)o1 9963423 CMGQBOMIOGYIMW-UHFFFAOYSA-N 491.623 5.764 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)c4cccc(S(=O)(=O)CC)c4)n3)oc12 10750633 CVQRYQBHBFUTHS-UHFFFAOYSA-N 456.545 5.001 0 40 JKAB CCOc1ccc2nc(N(C[C@H]3CCCO3)C(=O)c3cc(Cl)sc3Cl)sc2c1 11068965 HDFYUXIBFRBYHM-GFCCVEGCSA-N 457.404 5.889 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)sc(C)c1C 11907914 OJVNODGLJSFQIB-UHFFFAOYSA-N 482.631 5.394 0 40 JKAB C[C@H]1C[C@@H](NC(=O)NCCCCCCNC(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1 12417468 RSXICVZWVHYNBS-FNAHDJPLSA-N 450.712 5.575 0 40 JKAB Cc1ccc(CN(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12485010 NLIXQCMZDCORDF-RUZDIDTESA-N 475.658 5.901 0 40 JKAB COCc1cccc(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 12548489 PYGSROXWCMHMEH-UHFFFAOYSA-N 478.492 5.213 0 40 JKAB CC1=NN(C(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2C)[C@@](O)(C(F)(F)F)C1 12566920 CRCGEOMIIYHPIZ-KRWDZBQOSA-N 493.454 5.825 0 40 JKAB CC(=O)c1ccc(O[C@H](C)C(=O)Oc2ccc3c(=O)c(-c4c(F)cccc4Cl)c(C)oc3c2)cc1 12978057 PVXZZGZMDGPSNJ-MRXNPFEDSA-N 494.902 6.136 0 40 JKAB C[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)c1ccc(C(C)(C)C)cc1 13109667 MCNGFDOURBTWRI-INIZCTEOSA-N 462.512 5.429 0 40 JKAB Cc1ccc(-c2nc(C)sc2CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 13145699 OVIZWKPCFXJUNN-IBGZPJMESA-N 469.610 6.099 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(C)c2)c1 13497989 NWWXPDISRIGJSG-AREMUKBSSA-N 462.615 5.441 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13499035 UDLYVAWUSKNOEC-NDEPHWFRSA-N 498.675 6.036 0 40 JKAB Cc1sc2nc(C(C)C)n3c(SCC(=O)Nc4ccccc4Br)nnc3c2c1C 13499980 VWUKFRIXLPBMGV-UHFFFAOYSA-N 490.452 5.573 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500774 OMSMJQVIAAKNNJ-HHHXNRCGSA-N 484.648 5.872 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC(C)(C)C)c3ccccc3F)cc12 13502619 XIVFGCUXDPFZSX-UHFFFAOYSA-N 464.566 5.096 0 40 JKAB CC1(C)C(c2ccccc2)=NN(c2ccc(CNc3ccc(Cl)cc3)cc2)[C@H]1c1ccccc1 13646366 UXOUBPCFTWNYRX-LJAQVGFWSA-N 466.028 7.944 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13676911 VEBSYNWOJDQQIA-LBPRGKRZSA-N 496.243 5.481 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)c1OC 13811023 ZTZGLBDKDPCNGV-ZCYQVOJMSA-N 490.922 5.301 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1 13842811 JTEZTPJKCQLIBK-VAWYXSNFSA-N 479.993 5.536 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)ccc3O)nc2c1 14270298 DCQZAXJSMZURLD-UHFFFAOYSA-N 465.962 5.851 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc2ccccc2c1 14273584 XHSORAINXZDOGT-UHFFFAOYSA-N 459.933 5.301 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cc(Cl)ccc1Cl 14274966 BLQFURYEJHZFHC-ZZXKWVIFSA-N 486.207 7.087 0 40 JKAB CCCCOc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1 14552730 DAJAIPUZTFCRCJ-UHFFFAOYSA-N 481.390 6.441 0 40 JKAB CCOc1cc(/C=C/c2nc3cc(Cl)ccc3o2)ccc1OCC(=O)N(C(C)C)C(C)C 15352348 XIIURVCCGRADPZ-XYOKQWHBSA-N 456.970 6.075 0 40 JKAB O=C(Oc1ccc([C@H]2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)cc1)c1ccccc1 15945251 PKELBCOEMVSHPS-SANMLTNESA-N 495.604 5.380 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@@H]2[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 15945810 JALGVJJBNPXALR-WAWARTBOSA-N 477.560 5.123 0 40 JKAB Cc1occc1-c1nnc(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n1Cc1ccccc1 16047212 HNLBNEAVUHADRK-UHFFFAOYSA-N 489.626 5.135 0 40 JKAB COc1cc(/C=C2\SC(=O)N[C@]23Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)ccc1O 16051055 FOHFHXSVYMBXIT-WWKOKBFGSA-N 471.538 5.096 0 40 JKAB Cc1nc(-c2ccccc2)ccc1C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 16230715 PPUCEUYIFAYONG-UHFFFAOYSA-N 457.555 5.134 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1OCC 16751033 QKEZGXPOPJZJJR-UQBPGWFLSA-N 477.557 5.095 0 40 JKAB CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1 16751144 DHHSZGLQCQLMMS-SANMLTNESA-N 469.537 5.726 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)N(C(C)C)C(C)C)nc3ccccc3c2=O)cc1Cl 16799312 JNMXEHJSWVTLAA-INIZCTEOSA-N 474.026 5.174 0 40 JKAB COc1cccc(-c2nc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)c(C)o2)c1OC 16991634 PPASTMSTSGXLAU-UHFFFAOYSA-N 499.592 5.718 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@H](C)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20011453 AHDCFVDEUBRHAE-HXUWFJFHSA-N 471.022 5.025 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3ccccc3Cl)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448525 FHYFYRNDSRBXFJ-AWEZNQCLSA-N 461.370 5.386 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20451330 HDOZPYGIRYPLGJ-QGZVFWFLSA-N 477.413 5.375 0 40 JKAB Cc1ccc(CN(C)C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 20461141 IIMSDOLULAVBBT-UHFFFAOYSA-N 484.621 5.663 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)N1CCC(Cc2ccccc2)CC1 21548707 MACIASKQQYHQKQ-UHFFFAOYSA-N 472.614 5.160 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 21576640 FSFMYRMYEXTZNH-UHFFFAOYSA-N 486.399 5.954 0 40 JKAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc(Br)c1OCc1cccnc1 22076912 ZHGXVCNOBLQTFC-FMLGTGLNSA-N 485.466 6.270 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2ccc(C)c(Cl)c2)cc1 22326026 LIUNQFBFXBKJFA-OAQYLSRUSA-N 485.049 5.646 0 40 JKAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc2nc(C)n(-c3ccc(F)cc3)c(=O)c2c1 22499221 IHYWHXCLYMUUDU-UHFFFAOYSA-N 470.529 5.517 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc([C@@H](C)CC)cc4)c3)nc2c1 22571639 ZXZXSYNWPIOPJO-KRWDZBQOSA-N 462.977 7.242 0 40 JKAB CCOc1cc([C@@H]2Nc3ccccc3SC3=C2C(=O)N(c2ccc(Cl)cc2)C3=O)ccc1O 22715478 GIGZKZMPALCMKD-QFIPXVFZSA-N 478.957 5.531 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1cccc(C(F)(F)F)c1 23099490 XRMLUIYIEYWRDL-GFCCVEGCSA-N 470.904 5.186 0 40 JKAB Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(C(=O)N2CCc3sccc3C2)c1C 26406902 XLILNBUAMIIEAJ-UHFFFAOYSA-N 457.555 5.471 0 40 JKAB COc1ccccc1[C@@H](CC(=O)Nc1cccc(Br)c1)c1ccc(OC(C)C)cc1 26504300 HUUGIDSHWGDLNT-QHCPKHFHSA-N 468.391 6.406 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)N(C)[C@@H](C)c3ccc(S(C)(=O)=O)cc3)cccc2c1=O 32754215 YBCZENUDGLSQII-SFHVURJKSA-N 475.566 5.005 0 40 JKAB Cc1nn(CC(C)C)c2sc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C(C)C)cc12 32971841 FCTYPAAGJWXFIN-UHFFFAOYSA-N 472.014 5.816 0 40 JKAB CCc1ccc(NC(=O)c2scc(-c3cccc(F)c3)c2S(=O)(=O)N(C)c2ccccc2)cc1 32984605 DXEJHFUMISLIPL-UHFFFAOYSA-N 494.613 6.194 0 40 JKAB COc1ccc(NC(=O)c2scc(-c3cccc(F)c3)c2S(=O)(=O)N(C)c2ccccc2)cc1 32984606 BXRVWDMBFQHIBV-UHFFFAOYSA-N 496.585 5.640 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccc(C)cc4n3)c2)c(Cl)c1 33068088 VARWUTAPUGRINO-UHFFFAOYSA-N 462.937 5.496 0 40 JKAB Cc1ccc(-c2noc(-c3cc(N4CCN(c5cccc(Cl)c5)CC4)nc4ccccc34)n2)cc1 33140358 NQUJQVSCFNMUTQ-UHFFFAOYSA-N 481.987 6.240 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1cccc(C)c1C 33517227 SSNQVVQREYEPOK-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c(C)c1 33586861 FWGOWTYMQILQCY-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Br)c3)ccc2Cl)cc1C 35104367 KDLHTTPCYRCUTO-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB Cc1ccccc1NC(=O)CSC1=NC2(CCN(C)CC2)N=C1c1ccc(C(C)(C)C)cc1 35397143 SAXMZEARGGULPI-UHFFFAOYSA-N 462.663 5.288 0 40 JKAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4ccccc4Cl)c3c2=O)cc1 35400010 JDUIVJVAOSZYRL-UHFFFAOYSA-N 486.959 5.009 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(C(C)C)cc2)c1 35829947 TVMSPGBJKIHRHV-AHWVRZQESA-N 477.402 6.823 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 38755374 CSTDDERMGUVSMH-GOSISDBHSA-N 487.021 5.647 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 44880773 ZQZZWQHNGRNMGH-GOSISDBHSA-N 487.021 5.647 0 40 JKAB CCSc1nnc2c(n1)O[C@H](c1ccc3c(c1)c1ccccc1n3CC)Nc1ccccc1-2 54363832 UIZPJHWWXXDKHD-XMMPIXPASA-N 453.571 6.282 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3C)nc3ccsc3c2=O)cc1C 57428583 AVLDQRQJPHMIMK-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cc(C(F)(F)F)ccc1Cl 58151991 XZUQOFLYJGGQRY-UHFFFAOYSA-N 465.825 5.138 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 72233868 QBMATBVSVDEOIR-YOYSLXSVSA-N 487.080 7.021 0 40 JKAB CC(C)C(=O)OCc1ccc(OC(=O)C(C)C)c([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 77301342 WXQIMMHESMEGJT-SANMLTNESA-N 481.677 6.588 0 40 JKAB in-vitro CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@](C)(C(=O)O)C[C@H](O)[C@]3(C)CC[C@]21C 87493088 RUJQEBHXYLCSKV-FKTUBYARSA-N 470.694 6.413 0 40 JKAB CN1C(=O)[C@@H](NC(=O)Nc2ccccc2-c2ccccc2)N=C(c2ccccc2)c2ccccc21 95929402 JKLWMSPABOJJAC-HHHXNRCGSA-N 460.537 5.315 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)c(Cl)c1 102663041 ILZANGSWKGGKFD-PCCBWWKXSA-N 473.743 5.698 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(C(=O)OC)cc1 102889419 JZHYLOSWADYHOP-HHHXNRCGSA-N 474.601 6.846 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)[C@@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1 103716285 HUFCBRDWKMBSBE-QGZVFWFLSA-N 459.384 5.099 0 40 JKAB O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1CCOc1ccccc1 106759501 DFDXYXDANUENEP-GDNBJRDFSA-N 499.180 5.033 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1 197755201 CWYGXZWSXSSECA-UHFFFAOYSA-N 473.579 5.445 0 40 JKAB COC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O 205672291 OIVYYDXQKXZRAK-CIAFOILYSA-N 467.930 5.282 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)cc2)c1 214803993 YDSDDIFFXWBDAT-YDZHTSKRSA-N 484.404 7.117 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 222480538 PQVGZQQGEPWQOA-SANMLTNESA-N 479.020 5.228 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(F)cccc1Cl)[C@@H](C)C(=O)NC(C)(C)C 222679157 OCIHEMHRJHQZCX-KRWDZBQOSA-N 465.034 5.353 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 222679442 LLTRFKLSWVDXPT-GFCCVEGCSA-N 494.271 5.697 0 40 JKAB CCCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223343652 FKHQUMABUITTAS-VWLOTQADSA-N 469.412 6.180 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223418142 QGOLPSOHWFUJEL-SXOMAYOGSA-N 474.674 6.186 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1cccnc1 223476546 OJJANKZQZHHKPA-PKTZIBPZSA-N 481.408 6.216 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 223481962 QCFIZMZJQJNPOA-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 223684506 ZAIHMDMBYSFTTE-IBVKSMDESA-N 481.011 5.576 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 223874203 HWKXYFKTDDINFT-PKTZIBPZSA-N 482.392 6.531 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223922512 DYMPXDBIOMQYRM-QGZVFWFLSA-N 467.462 5.397 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccccc1C(C)(C)C 224171401 XDIOPGUOMOKEMN-UHFFFAOYSA-N 481.592 7.616 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1ccc(C(C)(C)C)cc1 224181352 XFZAFUFMNVOKPQ-UHFFFAOYSA-N 458.385 7.131 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)ccc1C 224235704 FHQSVYUHRCTZFU-MHZLTWQESA-N 477.048 5.666 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)cc1C(=O)N1CCCCCC1 224328329 MEEPFIKEGVWRCQ-UHFFFAOYSA-N 480.655 5.477 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1C1CCCC1 224364835 NJSUTMQIJFABDQ-SVBPBHIXSA-N 458.675 6.916 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 224651306 LKTXQKCWRHAAAU-UHFFFAOYSA-N 494.657 5.031 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1 224704410 WIDZCTGPTUYITN-GOSISDBHSA-N 489.479 5.158 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)cc1 224848399 FWCJSMAZRVGRJL-UIOOFZCWSA-N 486.597 5.075 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 224902419 FOFYQKOOFVVPIF-MRXNPFEDSA-N 481.395 5.378 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224942682 QXKXDMFAHLKILS-UHFFFAOYSA-N 488.168 7.330 0 40 JKAB COc1cccc(CN(C(=O)COc2ccccc2C(C)C)[C@H](C)C(=O)NC2CCCCC2)c1 224953473 ZHDQRSOEXQBRGJ-OAQYLSRUSA-N 466.622 5.064 0 40 JKAB CCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1OCC 224998960 BAIGPQNBUMOSOM-HSZRJFAPSA-N 494.676 5.325 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225150980 IVJLSDQYTVGECC-DEOSSOPVSA-N 491.459 5.937 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC2CCCCC2)cc1 225210828 FSBLSIWZRZWLHM-VWLOTQADSA-N 454.586 5.023 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 225225808 KWJWAGBLGURUQI-HSZRJFAPSA-N 461.071 5.524 0 40 JKAB O=C(COc1ccccc1Cl)N1CCS/C1=C/c1csc(NCc2ccccc2)n1 225255252 HSOCLEBDYWRTFQ-CIAFOILYSA-N 458.008 5.361 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1 225319261 NFPQVMBSTNKPFT-MHZLTWQESA-N 480.649 5.454 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 225506649 IMUSCERWKXBOPN-NDEPHWFRSA-N 490.619 5.541 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 225544146 DZKAFIRYPRCLCW-RDPSFJRHSA-N 459.030 5.530 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 225566972 PIGIJFNZWHQJQG-WJOKGBTCSA-N 490.647 5.903 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(Cl)cccc1Cl 225595584 NKXJSFVNVYFSKF-XMMPIXPASA-N 469.412 5.230 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225609007 FSOAAYWJCLCJBS-CJFMBICVSA-N 457.058 6.118 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(C)cc1 225634352 SWYRSYKTRVHBJD-AREMUKBSSA-N 479.020 5.194 0 40 JKAB Nc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccc(Br)cc2Br)o1 226348670 RADQICMWCAAMAT-UHFFFAOYSA-N 470.548 5.960 0 40 JKAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)ccn1 257258793 KVOTTXFIDOPSMG-VWLOTQADSA-N 471.532 5.376 0 40 JKAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2C(=O)C(c2ccccc2)c2ccccc2)cc1 257293068 QNZJNQBLQPRDAH-JCGRVDTESA-N 468.597 5.228 0 40 JKAB Cc1nc2ccccc2n1CCCC(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257308663 TXPPNPWPZDBTDA-DEOSSOPVSA-N 495.549 6.288 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)cc2)cc1 408615715 CNZOPWLJJYHWOT-UHFFFAOYSA-N 491.613 5.064 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2cccc(C(=O)O)c2)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408633398 KIXSDEUDAQOQNS-WQRHYEAKSA-N 467.890 5.301 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1C 408672306 VJTLTAAFHXOEML-UHFFFAOYSA-N 489.369 6.077 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 408720426 OIUOIOCPCCTDHM-FCCHYQJHSA-N 496.006 6.446 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)c1 408749637 IEOUIPXSCFLKTR-UHFFFAOYSA-N 450.585 6.167 0 40 JKAB O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCc3ccc(Cl)cc3)sc2c1 408751101 WKTYMYRGOSOJMS-SJORKVTESA-N 461.008 6.072 0 40 JKAB COc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccc(C)cc1 409120328 TXCSZWWLCSSPJJ-UHFFFAOYSA-N 473.354 6.108 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccc(Cl)cc4)c3)C2=O)cc1 409150481 BYPJOVWMIDTTCD-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)N1c1cccc(Cl)c1 409213689 UXTHKWMLSMEEMQ-MFKUBSTISA-N 471.965 7.313 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)Cc2ccccc2Cl)cc1 409315783 OPVKZVGRXCXTIY-UHFFFAOYSA-N 471.022 5.403 0 40 JKAB COCc1nnc(NC(=O)COc2ccc([C@@H]3OC[C@@H](c4ccc(F)cc4)C[C@H]3C(C)C)cc2)s1 585291852 FBOIYKSBERWDGT-JTJYXVOQSA-N 499.608 5.359 0 40 JKAB CCN(CC)C(=O)COc1cccc([C@@H]2OC[C@@H](c3ccc(Cl)c(Cl)c3)C[C@H]2C(C)C)c1 585293329 UTAQMSZBMQZOBZ-YBXDKENTSA-N 478.460 6.758 0 40 JKAB CN1CCCCCCN(C(=O)c2cnc3ccccc3c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584940 XMQJRHXLRDCKHJ-IAPPQJPRSA-N 485.628 5.713 0 40 JKAB CCO[C@@](C(=O)c1ccccc1)(c1ccccc1)[C@](OCC)(C(=O)c1ccccc1)c1ccccc1 1857778729 USNFWNVYHALXGO-ROJLCIKYSA-N 478.588 6.616 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(O)cc2)cc(I)c1OCc1ccccc1 622385 UHOUGTPBEKPHOX-UHFFFAOYSA-N 489.309 5.227 0 40 JKAB COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccc(Cl)cc3)sc3c2CC[C@H](C)C3)c1 644081 NOSGDVWVPWUXKD-AWEZNQCLSA-N 485.005 6.048 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)N[C@H](C)c3ccccc3)cc2c1 884724 KCJKQHUCWMOREF-QGZVFWFLSA-N 463.628 5.236 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3ncn(CC(=O)Nc4ccc(Br)cc4)c(=O)c23)C1 1787536 ZJOSIPBDXPPTHB-CYBMUJFWSA-N 474.424 5.010 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCOc1c(Cl)cc(Cl)cc1Cl 1818767 SAAYAOJCJGITGS-UHFFFAOYSA-N 494.205 7.146 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1-2 2073808 DKVBDJBLGXSRSI-VWLOTQADSA-N 470.598 7.116 0 40 JKAB Cc1ccsc1C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OC(C)C 2107989 GLVUFLWNZHPMIW-UHFFFAOYSA-N 464.406 6.365 0 40 JKAB Cc1c(C)c2cc(Cl)c(OC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2oc1=O 2149087 VXQUDRNYFAHFSL-IBGZPJMESA-N 471.937 5.105 0 40 JKAB biogenic CC(C)Cc1nc2sc3c(SCc4ccc5ccccc5c4)ncnc3c2c2c1COC(C)(C)C2 2220184 AWSNSQWIVOYVGP-UHFFFAOYSA-N 499.705 7.735 0 40 JKAB O=c1c2c3c(sc2n(Cc2ccc(Br)cc2)c(=O)n1-c1cccc(Cl)c1)CCC3 2231115 BISVMYCVUQNBTF-UHFFFAOYSA-N 487.806 5.167 0 40 JKAB CC(C)Sc1nc2sc3c(c2c2nnc(SCCc4ccccc4)n12)CC(C)(C)OC3 2238850 MNRHUCMDKLELEI-UHFFFAOYSA-N 470.689 6.026 0 40 JKAB Cc1cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c2c(-c3ccccc3)cc(=O)oc2c1 2294801 AUMLYLZCRKLNMX-QHCPKHFHSA-N 451.519 5.223 0 40 JKAB biogenic O=C(CSc1ccc2ccccc2c1)c1ccc(C(=O)CSc2ccc3ccccc3c2)cc1 2346557 UOFOTFYACSPTGD-UHFFFAOYSA-N 478.638 7.943 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1 2352462 GCZXKAGPABBOQH-UHFFFAOYSA-N 475.592 6.980 0 40 JKAB COc1ccc(NC2=C[C@@H](c3ccc(Br)cc3)N(c3ccc(OC)cc3)C2=O)cc1 2356041 XTAZOVCIAVXJEZ-QHCPKHFHSA-N 465.347 5.550 0 40 JKAB CCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(OC)c(OC)c1 2393868 OJQHWCLDVMBFBF-OOOSNSGVSA-N 468.534 5.911 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 2406546 XYUAHXKWAMVSPB-FQEVSTJZSA-N 481.961 5.399 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Br)c2)s1 2406892 NHMFPNCKSDGOKY-LJQANCHMSA-N 496.386 5.355 0 40 JKAB COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)COc3ccccc3)c2)c2ccccc12 2407397 KDVJOHFGUWDZLO-UHFFFAOYSA-N 468.557 5.313 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccccc2F)cc1OC 2412167 BVEJLZTZHJBDFH-SANMLTNESA-N 487.527 5.354 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)Nc2ccccc2F)cc1Cl 2632971 AOVQLNIHXYUSPZ-UNOMPAQXSA-N 485.924 5.196 0 40 JKAB O=C(Nc1cccc(I)c1)c1cc(Br)c(Br)s1 2653049 UNQLXFZKAJVFNJ-UHFFFAOYSA-N 486.954 5.130 0 40 JKAB COc1cc(C(=O)Nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)cc(OC)c1C 2653585 FGIQFVSEBHWNDI-UHFFFAOYSA-N 466.493 5.218 0 40 JKAB O=C1C[C@@H](c2ccccc2I)c2cc(Br)c3ccccc3c2N1 2774556 MFFIXLSQVYGPSS-AWEZNQCLSA-N 478.127 5.681 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 3069998 PWEPDYBNCCWBGP-UHFFFAOYSA-N 493.337 8.055 0 40 JKAB Fc1ccc2c(c1)C1=C([C@@H](c3ccc(Cl)cc3Cl)O2)[C@@H](c2ccccc2)N2NC=NC2=N1 3073011 RJRSVCMVAQMCKK-DHIUTWEWSA-N 465.315 5.937 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCC(Cc2ccccc2)CC1 3231075 QCFPFRHBQXGLMH-UHFFFAOYSA-N 458.587 5.101 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(CSc3ccccc3)cc2)sc2c1CCCC2 3247143 XXZUIUHECJYQJL-UHFFFAOYSA-N 451.613 6.348 0 40 JKAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc(C)nc2sc3c(c12)CCC3 3267082 USRSJNBNJIPRHW-UHFFFAOYSA-N 495.651 5.734 0 40 JKAB Cc1ccc(NC(=O)[C@H](OC(=O)/C=C/c2ccc(Br)o2)c2ccccc2)cc1Cl 3284370 KMZFLKUSPFBOJT-XMZCSZCVSA-N 474.738 5.940 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cn2)n1-c1ccc(C)cc1 3293287 PADUROYFIRVEKO-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB Cc1ccc(C(=O)[C@@H](Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c2ccc(C)cc2)cc1 3355392 LKCIWCICRREBIW-DHLKQENFSA-N 489.666 6.519 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3c(Cl)cc(Cl)cc3Cl)o2)cc1 3405806 QPPPLNUDLGBASY-VIFPVBQESA-N 458.754 5.825 0 40 JKAB O=C(c1ccc(Cl)cc1)c1noc(-c2ccc3ccccc3c2)c1S(=O)(=O)c1ccccc1 3848863 DBXNEMMQSPREPE-UHFFFAOYSA-N 473.937 6.212 0 40 JKAB biogenic COC(=O)CC[C@H](C)[C@H]1CCC2=C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]21C 3850277 XGUFSPGJOPBXGP-AKXLYIRISA-N 488.665 5.772 0 40 JKAB COc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1OC 6162846 BLOGADHPACCYBN-UHFFFAOYSA-N 472.397 6.551 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1cccc(C(F)(F)F)c1 8446326 PQBILZZRGPPZTF-UHFFFAOYSA-N 483.437 6.011 0 40 JKAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)cc1 8586698 WAMYFAFPDRFCHI-UHFFFAOYSA-N 472.566 5.343 0 40 JKAB aggregator CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4Cc5[nH]c6ccccc6c5C[C@]4(C)[C@@H]3CC[C@@]21C 8615752 UJPMSSIEJPGKGY-FIGIOYGKSA-N 459.762 9.204 0 40 JKAB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(OC)cc2)nc(-c2ccncc2)n1 8623009 CQHGRLXXPWNMFY-GSLIJJQTSA-N 499.659 5.059 0 40 JKAB biogenic,in-vitro CCc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 8770368 SYXRTXGZCXTMTM-SANMLTNESA-N 495.051 7.930 0 40 JKAB Cc1ccc([C@H]2CN3C(=O)CN(CCc4ccc(Cl)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789633 MMEZYXPTFOUYEJ-HLADLETHSA-N 498.026 5.404 0 40 JKAB biogenic O=C1S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1c1cccc(Cl)c1 8872235 GRQVMKPFSRSQQP-YVLHZVERSA-N 450.730 7.148 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3n2)cc1 8900289 PEBMCVIVGQPVCS-UHFFFAOYSA-N 491.378 7.110 0 40 JKAB CCc1cccc2c(C(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)c[nH]c12 8901696 DILKYZSBLBCXIW-IBGZPJMESA-N 464.566 5.282 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)NC(C)(C)C)c1 9095184 OHQJEPQOCITUSE-HHHXNRCGSA-N 467.569 5.303 0 40 JKAB Cc1ccc(-c2nc3c(c(SCc4ccccc4F)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116447 KEEBVGWNVYYBOQ-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB COc1ccc(Oc2c(C)n[nH]c2-c2ccc(OCc3ccc(Br)cc3)cc2O)cc1 9130690 GQRLHXOXUUDZDE-UHFFFAOYSA-N 481.346 6.233 0 40 JKAB O=S(=O)(Nc1ccc(Oc2ccc(Br)cc2)cc1)c1cc(Cl)ccc1Cl 9371578 VRRRXXGZUPTCJC-UHFFFAOYSA-N 473.175 6.349 0 40 JKAB CC(=O)c1ccc(NC(=S)Nc2cc(S(=O)(=O)Nc3ccc(C)cc3C)ccc2C)cc1 9373183 MXOIRJIRAWCWMR-UHFFFAOYSA-N 467.616 5.424 0 40 JKAB Cc1ccc2c(CC(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)coc2c1 9409393 HNGLHLNKGUJPGM-UHFFFAOYSA-N 459.571 5.188 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1cc(Cl)cc(Cl)c1 9444266 QUVFOYIKRURCFD-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2ccc(CC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 9454889 IYJPVUKIYUYJND-XMMPIXPASA-N 457.636 5.038 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Br)o1 9494014 FITUDGQLNNFHLR-HUUCEWRRSA-N 460.397 5.117 0 40 JKAB Fc1ccc(-c2nnc(SCc3nc(-c4ccccc4Cl)no3)n2C[C@@H]2CCCO2)cc1 9516106 MKQSOVOJWZYMKY-INIZCTEOSA-N 471.945 5.259 0 40 JKAB CC1(C)Cc2cccc(OCc3ccc(C(=O)N4CCN(c5ccccc5F)CC4)cc3)c2O1 9573765 IDOMJJVMZHBJJD-UHFFFAOYSA-N 460.549 5.081 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Cl)cc2)N(c2ccc(Br)cc2)C3=O)cc1 9679044 XACYRCVEHNAHAW-HSZRJFAPSA-N 494.776 6.251 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2OCc2ccc(F)cc2)n2ncnc2N1 9892462 OWBCRHFGZJATEX-VWLOTQADSA-N 469.520 5.232 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3Sc3ccccc3)cc2C)cc1 10314535 DFGKTWNCTHRQCE-UHFFFAOYSA-N 488.634 6.508 0 40 JKAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccccc1C(F)(F)F 11119080 VVEHUKUDNJNNIZ-UHFFFAOYSA-N 460.477 5.082 0 40 JKAB O=C(N(CCc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1)C12CC3CC(CC(C3)C1)C2 12360110 TYBYSCUCDUUKQI-UHFFFAOYSA-N 476.020 5.364 0 40 JKAB O=C(CCCSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1ccc(F)cc1 12608294 UOVOVCRYJKHPJV-UHFFFAOYSA-N 456.562 5.287 0 40 JKAB CCOc1ccc(Nc2nc(Cc3nnc(SCc4ccc(Cl)cc4)o3)cs2)cc1 12636384 IYDNVECCNFNRAE-UHFFFAOYSA-N 458.996 6.205 0 40 JKAB CCC(=O)N(CC[C@]1(c2ccccc2OC)CCO[C@H](C(C)C)C1)Cc1ccc(OC)cc1 12661649 LGWPJNZZBJLUFL-XCZPVHLTSA-N 453.623 5.606 0 40 JKAB biogenic CC(C)[C@H](NC(=O)c1ccco1)C(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 12908589 GTHUKWODSOKPES-CYFREDJKSA-N 463.965 5.117 0 40 JKAB Cc1ccc(Cl)c(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)c1Cl 13014910 QUJWXYZSLSSKGA-UHFFFAOYSA-N 476.863 6.663 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1 13018091 JLAXITNAWWHHAF-UHFFFAOYSA-N 485.609 5.478 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(C)c2)c1OC 13026061 QPHDQMGAKDKGTP-XMMPIXPASA-N 462.546 5.052 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13063836 YANHFWHGEKOUJV-RUZDIDTESA-N 462.642 5.614 0 40 JKAB Oc1cccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1 13098522 BDDAUMBZOPHJOT-DEOSSOPVSA-N 482.996 7.073 0 40 JKAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccccc1OCc1ccc(Cl)cc1 13100643 AFWUTPYLNQPTPQ-UHFFFAOYSA-N 492.881 5.528 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nc(C(F)(F)F)nc3ccccc23)cs1 13112571 XPOCRWPJPLKKAH-UHFFFAOYSA-N 488.560 6.699 0 40 JKAB CC(C)Cn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2ccc(Cl)cc2c1=O 13115884 HPCHLIGYMGMXSD-CVEARBPZSA-N 456.011 5.164 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CSc2nnc(-c3ccccc3F)n2C2CC2)cs1 13116196 NOFUQFGOPPYGSV-UHFFFAOYSA-N 495.605 5.861 0 40 JKAB COc1cc(C(=O)OCc2c(C)cc(C(C)(C)C)cc2C)ccc1OCc1c(C)noc1C 13129294 MJNTYQNAWPKXCP-UHFFFAOYSA-N 451.563 6.150 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)N1Cc1ccc2ccccc2c1 13145779 BKJJFABQYUHNJD-QQXSKIMKSA-N 485.992 7.309 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1OCc1ccc(Cl)c(Cl)c1 13396354 AFIGNAQQZCPXBH-MYNGYRLFSA-N 450.321 5.317 0 40 JKAB O=C(NCCc1ccc(Cl)cc1)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1 13496846 NFBVEMGVKJRFLK-UHFFFAOYSA-N 455.027 5.523 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500155 NLJLVBGFQNECTJ-RUZDIDTESA-N 462.642 5.614 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500589 XVCGLINRVZSSLO-DEOSSOPVSA-N 464.658 5.418 0 40 JKAB CCCSc1nc(SCc2ccccc2Cl)c2c3c(sc2n1)CO[C@](C)(CC)C3 13514080 LDPFQERPNWTCNH-JOCHJYFZSA-N 465.109 7.381 0 40 JKAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715756 FNIOHDHXSBIYJH-NRFANRHFSA-N 476.957 5.455 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@H]3c2cccc(F)c2)cc1 13811054 WBQXQNFAPIVSIK-RPWUZVMVSA-N 472.545 5.708 0 40 JKAB Cc1ccc(CNC(=O)CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccccc3)[nH]c3ccccc23)o1 13838881 OVROBSVRIXYFMK-LJAQVGFWSA-N 475.548 5.598 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)c(C)c1 13879506 YNKGKXCWEBLKMT-UHFFFAOYSA-N 485.824 5.702 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 14153443 JWPBAJJYJYQRFV-RUZDIDTESA-N 466.628 5.025 0 40 JKAB O=C(Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1)c1cccc2c(Cl)cccc12 14272233 LXKIWXGMRIAODT-UHFFFAOYSA-N 467.739 7.861 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)c3)oc2c1 14275484 VLOZQYZXXJCUTG-UHFFFAOYSA-N 494.016 6.618 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3)cc2)cc1C 14398785 AKIBWXJKVRKDGS-UHFFFAOYSA-N 472.994 5.555 0 40 JKAB O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 14586021 LCOBKQUHVZPRMN-UHFFFAOYSA-N 474.492 5.099 0 40 JKAB O=C1C[C@H](c2ccc(OCc3ccccc3)cc2)c2sc(C(=O)O)c(-c3ccccc3)c2N1 15107206 KGISUXOLPRWFRI-OAQYLSRUSA-N 455.535 6.166 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)Nc1cccc(C(F)(F)F)c1 15418857 PKCUNVSGPZNZCW-UHFFFAOYSA-N 452.429 5.206 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(C)cc1 15783719 KYFLENXYRRYDKR-DHIUTWEWSA-N 468.582 5.477 0 40 JKAB O=C(Nc1ccc2nc(NC(=O)c3cccc4ccccc34)sc2c1)c1cccc2ccccc12 16526265 UQZDXOKXVMWTQI-UHFFFAOYSA-N 473.557 7.107 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccccc4C(F)(F)F)ccc32)cc1 16954463 YWLKLHLVBRDCGO-UHFFFAOYSA-N 490.503 5.108 0 40 JKAB O=C1C[C@H](c2ccccc2)Cc2nc(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)ncc21 17198380 ZPDSSYWRIVKGJA-LJQANCHMSA-N 477.955 6.397 0 40 JKAB O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)Nc1ccc(F)c(F)c1 18113826 AUUPYCHYWBKMAE-UHFFFAOYSA-N 498.458 5.074 0 40 JKAB Cc1ccccc1CN(CC(=O)N[C@H](C)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 20012661 VIUITZYXKYAQQH-GOSISDBHSA-N 491.440 5.370 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccccc1OC(F)F)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2 20133440 PBKHTEVQSYQDNO-IBGZPJMESA-N 471.533 5.146 0 40 JKAB Cc1ccc(Cl)cc1N1CCN([C@@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)CC1 20178465 CLRAWBDJMHNVGE-DEOSSOPVSA-N 479.411 6.263 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N[C@H]1CCCc2ccccc21 20462516 BUCHXEBMBCKPKD-QHCPKHFHSA-N 489.424 5.383 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1 20481044 CUJPDCMQKUGFQC-XMMPIXPASA-N 466.603 5.322 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 20485974 HAUDVIKSSZDQGQ-SANMLTNESA-N 498.620 5.318 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(-c3ccccc3)o2)CC1 21576629 QJTCMZQJIMVIAI-SDNWHVSQSA-N 477.992 5.701 0 40 JKAB COc1ccc(CN2C[C@@H](C(=O)CC(C)(C)CC(=O)O)Cc3c2ccc2ccccc32)cc1OC 22145995 MSXRSPKDRJYEDM-NRFANRHFSA-N 475.585 5.496 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](CC)c1ccc(C)cc1)S(=O)(=O)c1ccccc1 22428237 XORUICWYHMSNAR-XMMPIXPASA-N 450.604 5.020 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccccc2F)cc1 22431536 GIVJJHGBTOISGN-DEOSSOPVSA-N 468.594 5.233 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(OC(C)C)cc3)ccc2Cl)cc1C 22516039 HGRLDLDZISVGFS-UHFFFAOYSA-N 487.021 5.475 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)o2)cc1Cl 22821227 QPALKQGCRJGYTC-PKNBQFBNSA-N 499.817 7.446 0 40 JKAB Cc1ccccc1NC(=S)N[C@H](C)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1 23182367 KLRYYPFPEJKYTF-YKSBVNFPSA-N 450.677 5.295 0 40 JKAB C/C=C/c1ccc(OCCn2c([C@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c(OC)c1 27792556 QODBRNGAYPIHRL-WAWJGKILSA-N 481.596 5.986 0 40 JKAB Cc1cc(Br)cc(C)c1OCC(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 28284411 RPCQELKRUGKKOY-UHFFFAOYSA-N 471.420 6.086 0 40 JKAB CCc1ccc(Cl)c(CC)c1NC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 29119033 OERYDLIXLIWLRP-UHFFFAOYSA-N 468.951 5.029 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1 32115170 NEKSOIFJXATOGD-UHFFFAOYSA-N 456.876 6.858 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nc3ccc(Cl)cc3o2)c(Br)c1 32738703 FGPOVCBNZPTGHQ-UHFFFAOYSA-N 490.604 6.045 0 40 JKAB Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2ccccc2c(=O)n1Cc1ccccc1 32984738 PGBUHTSUTXMVFS-UHFFFAOYSA-N 473.985 6.354 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 33625346 UHZIGCDKISKHGQ-UHFFFAOYSA-N 455.297 5.120 0 40 JKAB O=C1N=C(O)/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)N1Cc1ccco1 33779493 LOVZIIQFNCRAJC-XDHOZWIPSA-N 481.302 5.123 0 40 JKAB Cc1ccccc1OCCCn1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c2ccccc21 39556354 DFHBZLDOCHWBSD-XHPQRKPJSA-N 481.621 6.023 0 40 JKAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1 40151611 KELDOEHJJIQBKX-CQSZACIVSA-N 479.890 5.320 0 40 JKAB COc1cccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)cn2)c1 49421833 NELRMLPUADLMLX-UHFFFAOYSA-N 460.921 5.098 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642289 JWQFUAIWIQENGS-HHHXNRCGSA-N 492.627 5.333 0 40 JKAB O=S(=O)(N[C@H](c1ccccc1)[C@@H](NCc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 59121203 LODWKVPWTJFICS-RRPNLBNLSA-N 477.029 5.891 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)oc1ccccc12 59475245 GQIKUZALKDBRRC-UHFFFAOYSA-N 490.968 6.073 0 40 JKAB CC(C)c1ccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)cc1 67289238 OYBCRLFLHQERHZ-UHFFFAOYSA-N 493.361 5.090 0 40 JKAB COc1ccccc1NC(=O)C1CCN(C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)CC1 69608435 RXAZKECHTNZWNQ-UHFFFAOYSA-N 487.560 5.222 0 40 JKAB Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)COc4c(C)cc(Cl)cc4Cl)c(C)c3s2)n1 72228863 DJIYOJXTZMCHCA-UHFFFAOYSA-N 489.428 6.348 0 40 JKAB Cn1c(-c2ccc(Br)cc2)c([C@H]2c3ccccc3C(=O)N2CCO)c2ccccc21 85430296 QOKNETMVUYHOND-XMMPIXPASA-N 461.359 5.145 0 40 JKAB O=C1[C@H](Sc2ccc(Cl)cc2)[C@@H](Sc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1 100912057 CGAFHOTUXQPNQZ-NHCUHLMSSA-N 474.434 6.184 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 101008396 IGBUIWKTBCWPFT-RJVUUZSNSA-N 471.923 5.779 0 40 JKAB CC(C)=C1[C@@H]2CC[C@@H]1[C@H]1C(=O)N(c3sc4c(c3C(=O)NC3CCCCC3)CCCCC4)C(=O)[C@H]21 101392450 PGOZGOSYRGWFHL-BZRIBIQUSA-N 480.674 5.561 0 40 JKAB Cc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)C(F)(F)F)[C@@H](c4ccccc4F)C3=C(O)C2)cc1 101469557 FPYYQBPCNSWULV-DWXRJYCRSA-N 494.488 7.247 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(OCCCC)cc1 102641356 UKFUTHWIEMAFOS-PMERELPUSA-N 488.672 8.238 0 40 JKAB COc1cccc(C2=NN3[C@H](c4ccc(SC)cc4)Oc4ccc(Br)cc4[C@H]3C2)c1 102745164 ZUKVWTLADVZFMC-VWNXMTODSA-N 481.415 6.422 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C(C)C)cc1 102861341 DWIBFBWNCRXXRI-WVXBCFDCSA-N 480.608 7.210 0 40 JKAB Cc1nc(Nc2ccccc2Cl)sc1C(=O)CC(=O)C(=O)Nc1c(Cl)cccc1Cl 102977589 FOEIRCFSFRBNNM-UHFFFAOYSA-N 482.776 5.936 0 40 JKAB O=C(COc1ncnc2sccc12)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 104379676 XGUUHNZTZAENOS-FDGCQDCCSA-N 460.515 5.079 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1O 106687850 LLOPPSDVDJYXPW-NVNXTCNLSA-N 454.729 5.053 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4cccc5ccccc45)C3=O)o2)cc1 106719994 FOONAIZNJNTFLT-HAHDFKILSA-N 457.576 7.129 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Br)c1OCc1ccccc1F 107042876 KLIURQKQAFBEFQ-UHFFFAOYSA-N 485.180 7.095 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccccc1Br 107679068 XDESXZUXWPAVOZ-UHFFFAOYSA-N 454.707 6.128 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O)Nc1ccc(F)cc1F 109044329 YXEDBRVBABFDIG-CIAFOILYSA-N 466.465 5.432 0 40 JKAB CCCC[Sn]1(CCCC)ON=C(c2ccccc2)[C@H](c2ccccc2)O1 196000562 YWAUFBMPZSGXNF-ZSOSHZMMSA-M 458.190 6.221 0 40 JKAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 222895843 CTJYTGMBEKONNQ-PMACEKPBSA-N 460.372 5.626 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1C(=O)N1CCCCCC1 222963205 LSXZUHLHJVBVRZ-LJQANCHMSA-N 486.703 5.343 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C)C(=O)NCc2ccc(Cl)cc2Cl)cc1 222989019 FSWUNPVLXAOFKL-SFHVURJKSA-N 485.411 5.278 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 223009606 NSLWXQGFPZXUNE-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 223085031 BZSNALNXUXEDAK-RUZDIDTESA-N 481.061 5.349 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 223166016 ZIXOKIFQABADSS-AREMUKBSSA-N 493.047 5.420 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(C)cc1 223203550 OVRMJWCTDWRNJZ-ZWKOTPCHSA-N 477.468 5.182 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 223229375 PQBAVEMERRHMBQ-KRWDZBQOSA-N 451.007 5.046 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 223296291 IEWCNTHHJGZAHG-AJTFRIOCSA-N 493.047 5.582 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 223317625 FKVFBPPWWQIUSO-XMMPIXPASA-N 485.411 5.148 0 40 JKAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223424609 OSTZNPQYVZEFDH-MHZLTWQESA-N 463.021 5.959 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223435044 CVMQMVZUDOTZSE-ZEQRLZLVSA-N 476.005 5.102 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1 223836179 HHMHROGCHLWPRF-AWEZNQCLSA-N 473.853 5.682 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 223848961 GLIOGSYHSSPPHU-JOCHJYFZSA-N 483.867 6.303 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 223951485 ARGOHIMGRNZKKB-UHFFFAOYSA-N 480.630 5.174 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OCC)c(OCC)c1 223957083 IWVDTFLEVSEPPA-QGZVFWFLSA-N 495.447 5.277 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(Cl)cccc1Cl 224065686 WCPKYNMOWKFOBS-AREMUKBSSA-N 497.466 6.011 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)[nH]1 224147772 RQAKSHNMZWXVOT-SHDWXSBVSA-N 480.081 6.031 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 224199869 JNXDOJWDKDROMQ-VWLOTQADSA-N 452.664 5.403 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccc(Cl)c(C)c1 224212119 RCBBXSBYGNZNLT-UHFFFAOYSA-N 479.020 5.815 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)/C(=C/c1ccccc1Cl)c1ccccc1 224339976 BOWQRBAJRJKADJ-HMMYKYKNSA-N 464.015 6.663 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 224546760 RBQHWYZDUIHGDW-ZEQRLZLVSA-N 496.419 6.834 0 40 JKAB Cc1cccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224731535 ARAGFYWRMGVICQ-SFHVURJKSA-N 461.433 5.711 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COCc1ccccc1 224749098 HETGCGXFIXYQGA-UHFFFAOYSA-N 453.538 6.847 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224872608 ICPKUYUXSCXOKQ-SANMLTNESA-N 479.020 5.192 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 224913879 RDZXSKRNCCGHKS-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224947575 XDSFCEPCCLPWHS-OAHLLOKOSA-N 487.880 6.073 0 40 JKAB COc1cccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224947611 XSESCTHBXQOTOA-HXUWFJFHSA-N 487.040 5.210 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 225123400 FRFCFXVYLWUZOK-RUZDIDTESA-N 470.654 5.624 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 225189773 ACEPMUFNGFHYTG-DEOSSOPVSA-N 491.072 5.969 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)cc1OCC 225200269 PCVJNFZSDQRZNL-PMACEKPBSA-N 489.056 5.402 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 225314318 JZQDNMPTZMEBFG-MHZLTWQESA-N 493.047 5.584 0 40 JKAB CC[C@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(Cl)cc1)S(C)(=O)=O 225358276 CVWNHTNQDYXYRX-NHCUHLMSSA-N 479.042 5.083 0 40 JKAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CSc4ccccc4)cc3)CC2)cc1 225495023 LSRADQAFOLJNMA-UHFFFAOYSA-N 496.654 5.027 0 40 JKAB C[C@@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1 225577803 ZFCVJANVTVBFJJ-OAQYLSRUSA-N 471.041 5.670 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 225603292 XFAALBIYQGMPDE-RDPSFJRHSA-N 459.030 5.530 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1C(=O)OCC 225777443 QKHXTHZFXZEUOL-UHFFFAOYSA-N 459.970 5.383 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1C 225796866 JZWZUGSXCHEILN-UHFFFAOYSA-N 458.992 5.182 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991210 LIBIGUURYSQZSS-KDURUIRLSA-N 469.674 5.595 0 40 JKAB CCN(CC(=O)Nc1c(C)cc(Br)cc1C)S(=O)(=O)c1cc(Cl)ccc1Cl 226058850 AWFFMALLBUWEBG-UHFFFAOYSA-N 494.238 5.022 0 40 JKAB C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 254697461 WCGUUGGRBIKTOS-WZQLULPISA-N 456.711 7.090 0 40 JKAB endogenous,in-man COc1ccc(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)cc1NCc1cccnc1 257206733 BESDSXIJHWNJAE-UHFFFAOYSA-N 466.585 5.345 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCc3ccccc3F)CC(=O)O)ccc2O1 257231780 GIEVYXKNVLZWNH-MHZLTWQESA-N 499.941 5.324 0 40 JKAB C[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1cccc(Cc2ccccc2F)n1)[C@@H]3Cc1ccccc1 257315283 VAQQKLVKMPNSSA-VGVLNSCGSA-N 469.604 5.168 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2cc(C)cc(C)c2)cc1 260834567 NAUVRCJPFMTZEE-HSZRJFAPSA-N 490.669 5.563 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(OC(C)C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 408614532 DISIRMQZPQWZSC-UHFFFAOYSA-N 487.021 5.578 0 40 JKAB CCc1nc(S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)O)n[nH]1 408630514 AWCSQJMSUMHTIF-OCKHKDLRSA-N 473.385 5.895 0 40 JKAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)CC1=O 408642059 NLINNCDJSGVYKL-QHCPKHFHSA-N 456.586 6.212 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3cc(Cl)ccc3C)n2)c1 408696369 ANLCSHUGFQIWPH-UHFFFAOYSA-N 462.937 5.474 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccccc2Cl)nc1-c1ccc(Br)cc1 408699291 SRYGZBJPPSEZRR-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc5ccccc45)cc3)oc12 408702760 OEUZESNFIGEENL-UHFFFAOYSA-N 472.522 5.648 0 40 JKAB CCCCOC(=O)c1c(-c2cnc3ccccc3c2C(=O)OCCCC)cnc2ccccc12 408719822 GBMQCIWFNYKXBX-UHFFFAOYSA-N 456.542 6.364 0 40 JKAB Cc1csc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(c2ccccc2)c2ccccc2)n1 408738251 QRDIPZXZQIBKPU-VWLOTQADSA-N 494.620 5.431 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)ccc1OCc1cccc(F)c1 408803302 NLDHEJKMSMWRDL-UHFFFAOYSA-N 467.517 5.705 0 40 JKAB O=C1S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1Cc1ccc(Br)cc1 408870614 WRNVYPJDWMFCQJ-SOFYXZRVSA-N 452.713 5.068 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C3CCCCC[C@@H]3[C@@]2(O)C(F)(F)F)cc1 408957046 SDGDJHNJXYYJDB-SQJMNOBHSA-N 474.523 5.421 0 40 JKAB O=C(NCCSCc1ccccc1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408972961 IMVBZKSBSNFFII-HHHXNRCGSA-N 476.667 5.167 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1cccc(F)c1 409022054 DBNPCBWKCRPGJS-VCHYOVAHSA-N 480.355 5.621 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(Br)c1OCc1ccccc1 409088518 FWRLYNMZMYSLHL-STZFKDTASA-N 499.405 5.652 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1 409094348 DQCAIYZDVKFKMM-UHFFFAOYSA-N 463.376 5.234 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 409104574 JVDWRLRHZWAUDV-NVMNQCDNSA-N 492.266 6.679 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccc(Cl)cc1 409105071 GBKCNWLYHQYTFY-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1cccc(F)c1 409108604 XBITUJWERMBLAS-WSDLNYQXSA-N 498.913 5.689 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)cc1 409121757 ZVXAEXYWDYGZMW-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCOc1cc(Br)c(C[C@H]2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC 409160361 HCNGFCBYYWXKHY-GOSISDBHSA-N 484.799 5.317 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 409177919 DULCRMAEHOPHOU-INIZCTEOSA-N 461.008 5.569 0 40 JKAB Clc1ccccc1NCc1cc(Br)c(OCc2ccccc2)c(Br)c1 409179359 QQOOZOMZWXMZNO-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC 409220084 UBZRMPYCTIQQQO-CFFVULROSA-N 492.956 5.340 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O 409356903 HENLCSWEBAJFRN-UCQKPKSFSA-N 492.528 5.088 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccc(F)cc2)cc1 409382877 WWJOXNCTNMFRGZ-UHFFFAOYSA-N 478.545 5.212 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl 409389762 IWIFWLKIQMSGTE-UHFFFAOYSA-N 499.032 5.234 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2C)c1 409412691 YHDJWQDQQXJVDS-UHFFFAOYSA-N 458.587 5.604 0 40 JKAB CC1(C)Oc2ccc(Oc3ccccc3)cc2[C@H]2O[C@@H](COc3ccccc3)[C@@H](C(=O)O)C[C@@H]21 585264482 DLYMYHGWVLNMOI-NLJWQWLVSA-N 460.526 5.876 0 40 JKAB O=C(O)COc1ccc(Br)cc1-c1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)n1 585265063 SVXDRSLBJKPJQM-UHFFFAOYSA-N 497.776 6.145 0 40 JKAB COc1ccc(CN2CCC3(CCCCc4ccccc4OCCCC(=O)N(C)C3)CC2)cc1 643565375 YETQDYPUQAXAHF-UHFFFAOYSA-N 464.650 5.321 0 40 JKAB CCCN1CCCCCCN(C(=O)c2cccc(C)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581874 FTXQDCFMCBEQGJ-IAPPQJPRSA-N 476.661 6.254 0 40 JKAB COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc1OC 997411 OIJHAOCTGJJJCI-UHFFFAOYSA-N 467.352 6.156 0 40 JKAB O=C1S/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1cc2c(cc1Cl)OCO2 1013160 VDKLOVTWWMLWGN-JJPRUIFNSA-N 491.750 5.549 0 40 JKAB Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)c4ccncc4)sc3C)ccc21 1238174 JEJANPWFYCYSDP-UHFFFAOYSA-N 454.555 5.277 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccccc5F)nnc4c23)C1 1327008 DJOPGDPBXFQYMD-ZDUSSCGKSA-N 469.611 5.360 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3cccc(Cl)c3)cc2c1 1327449 OOJRWPFOGZOFLQ-UHFFFAOYSA-N 491.931 5.153 0 40 JKAB CCOc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1cccc(F)c1 1331955 ILGONYRGEGKXKD-RUZDIDTESA-N 488.494 5.180 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=O)Nc2ccc(OC)cc2)cc1 1371071 KZPHWGUNECZSOQ-UHFFFAOYSA-N 471.557 5.396 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc(Cl)cc3)C(=O)NCc3ccccc3)c(=O)[nH]c2c1 1371322 HGAKBBPSYQTRKK-UHFFFAOYSA-N 459.977 5.710 0 40 JKAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 1375377 CJJVGLOTGLKOPC-RUZDIDTESA-N 474.609 5.059 0 40 JKAB COc1ccc(NC(=O)CN(Cc2ccco2)C(=O)C[C@H]2[C@H](c3c(C)[nH]c4ccccc34)C2(C)C)cc1 1406738 VVBTTXWTXRKHHY-PWUYWRBVSA-N 499.611 5.875 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)Oc1ccc(-c2ccccc2)cc1Br 1560694 SUVLEJPNEPGWKP-UHFFFAOYSA-N 470.672 7.399 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2)cc1C 1862334 SDJXTSVMIAQKNW-NDEPHWFRSA-N 456.626 7.679 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 1954140 UAHDGUNKGMUBNQ-UHFFFAOYSA-N 472.372 5.465 0 40 JKAB CC(C)(C)[C@@H](/C=C/c1ccc(Cl)cc1Cl)n1nnnc1C1(Nc2ccccc2)CCCCC1 2026919 JCCWWBMQBZCBPV-SERSOLAASA-N 484.475 7.552 0 40 JKAB O=C(NCCCCCNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 2054576 YEFFNORYDSFFRH-UHFFFAOYSA-N 462.593 6.351 0 40 JKAB CCCc1ccc(C(=O)N2c3ccc([C@]4(C)CC(C)(C)Nc5ccccc54)cc3C(C)=CC2(C)C)cc1 2068692 QJJGGDQUNNBTHE-UMSFTDKQSA-N 492.707 8.382 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C(N)=O)C1 2085882 HEPXGUARQAAMPP-GOSISDBHSA-N 483.637 6.446 0 40 JKAB COc1ccc(-c2cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c3c(C)oc(C)c3c(=O)c2)cc1 2102764 AMNICYAYMJFPAX-UHFFFAOYSA-N 490.508 5.330 0 40 JKAB biogenic CCOc1ccc(-c2nc(C(=O)NCCCc3ccccc3)cc3c2[nH]c2ccccc23)cc1OC 2117562 LWDXVUQFODQRSU-UHFFFAOYSA-N 479.580 6.153 0 40 JKAB biogenic CCOC(=O)c1ccc(Nc2nc3ccccc3nc2Nc2cc(C)nn2-c2ccccc2)cc1 2213492 QVKNLSJIGVBPCG-UHFFFAOYSA-N 464.529 5.788 0 40 JKAB O=C(Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1)O[C@H]1CCN2Cc3ccccc3N=C12 2310894 XEPDUUDDAVKNBZ-INIZCTEOSA-N 489.400 6.041 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 2338405 WKVSFAXDYYFWBC-NRFANRHFSA-N 458.470 5.300 0 40 JKAB COc1ccc(-c2c(C)nc(N)nc2-c2ccc(OCc3c(F)cccc3Cl)cc2O)cc1 2340552 HFJVJNPPCXVPLW-UHFFFAOYSA-N 465.912 5.787 0 40 JKAB biogenic FC(F)(F)c1ccc(Cl)c(-n2ncc(-c3nnnn3-c3ccccc3)c2-c2ccccc2)c1 2388822 KIVFHZMLTIYOEJ-UHFFFAOYSA-N 466.854 5.854 0 40 JKAB O=C(Cn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@@H]1CS2)Nc1ccc(Cl)c(Cl)c1 2395295 QDEZDVNUPRLWTD-ZMZPIMSZSA-N 479.410 5.102 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2Cc2ccco2)c1 2447167 HLDBLBXHWLDTAI-UHFFFAOYSA-N 489.384 5.633 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccc(Cl)cc2)cc1 2452693 ZDFPBWZFJJJAFF-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB CCc1ccc(-c2nc3cc(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)ccc3o2)cc1 2590391 PAMVHNRJLOIYHZ-DHZHZOJOSA-N 467.352 7.025 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC[C@@H](O)CN(Cc2ccccc2)Cc2ccco2)cc1 2631309 YTNFNZQJCWOMJI-MHZLTWQESA-N 455.598 6.048 0 40 JKAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)C(c1ccccc1)c1ccccc1 2644207 NXDXEYXEURJULN-UHFFFAOYSA-N 453.542 5.318 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1Cl 2799691 LKPSLGLUEQKUSC-ZDUSSCGKSA-N 451.901 6.244 0 40 JKAB Cc1ccc(C)c(NCC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)c1 2887747 UARBIQRYSCIEBD-UHFFFAOYSA-N 453.917 6.074 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4)cc3N2)cc1 3010949 DEUFHRABMJAOHA-FUHWJXTLSA-N 450.848 5.458 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1ccccc1Br 3108890 DNTNJQCVGLZSDM-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB COc1ccc2nc(NC(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3C)sc2c1 3250062 IPTBSBFCLMIODR-UHFFFAOYSA-N 488.594 5.043 0 40 JKAB Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 3252647 IRMVCARXCMCPIB-UHFFFAOYSA-N 477.033 6.716 0 40 JKAB O=C(COC(=O)CCSc1ccccc1Cl)Nc1ccc(OCc2ccccc2)cc1 3274469 MXMQCVODBMGNPW-UHFFFAOYSA-N 455.963 5.583 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1c(Cl)cccc1Cl 3298724 NDRZVEKVMFEVSE-UHFFFAOYSA-N 493.803 6.277 0 40 JKAB O=C(c1ccccc1)c1ccc(Oc2nc(CN3CCCCC3)nc3sc4c(c23)CCCC4)cc1 3327635 WLNYPLZCZHYOLK-UHFFFAOYSA-N 483.637 6.579 0 40 JKAB O=C(COc1ncnc2scc(-c3ccccc3)c12)NC(c1ccccc1)c1ccccc1 3374781 IVMBGRXALFQSIY-UHFFFAOYSA-N 451.551 5.643 0 40 JKAB Cc1ccc(OCc2n[nH]c(SCC(=O)Nc3cc(-c4ccccc4)nn3-c3ccccc3)n2)cc1 3418197 DYIUHQNPOFCUQU-UHFFFAOYSA-N 496.596 5.276 0 40 JKAB Cc1cccc(-n2c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nc3sc(C)c(C)c3c2=O)c1 3433641 DASMAWIWKDAHHI-UHFFFAOYSA-N 495.582 5.439 0 40 JKAB Cc1ccc(Nc2nc(COC(=O)c3oc4ccccc4c3CSC3CCCCC3)cs2)cc1 3456473 FNQVBWTXIWHSBO-UHFFFAOYSA-N 492.666 7.864 0 40 JKAB O=C(c1cccnc1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1 3653906 DWIIPJZSMXVTGW-UHFFFAOYSA-N 496.953 5.092 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OCC 3656032 VTYLWNQPHWKFLJ-AREMUKBSSA-N 499.519 5.065 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1c(OC)cccc1OC 4122998 HLYFVLFTQRXJFK-UHFFFAOYSA-N 479.583 5.116 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc(-n2cccc2)cc1 4123159 UAKZREAHRQLFAZ-NDEPHWFRSA-N 470.956 5.181 0 40 JKAB CC[C@@](C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)Cc1c[nH]c2ccccc12 4128253 XKBHBMRHTXTDHO-SANMLTNESA-N 451.636 5.418 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2C2CCCCC2)cc1 6601148 LLCNDYQNTFJXDP-UHFFFAOYSA-N 450.608 5.504 0 40 JKAB COc1cc(C(NC(=O)CC(C)C)NC(=O)CC(C)C)ccc1OCc1ccccc1Cl 8384840 FGJDSALRHLEVOP-UHFFFAOYSA-N 461.002 5.251 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 8439663 SYEIJMZZOGGWNW-UHFFFAOYSA-N 478.636 7.002 0 40 JKAB Brc1ccc(C2=NN=C(c3ccc(Br)cc3)CC(c3ccccc3)=C2)cc1 8445454 OYVWDLHFSZMHTI-UHFFFAOYSA-N 480.203 6.892 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)cc(C)c4c(=O)c3[C@H]2c2ccc(F)cc2)cc1OC 8612864 OUSMXKNPIGOIMX-AREMUKBSSA-N 487.527 5.354 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)c3c[nH]c4ccccc34)nnc2[C@H](C)N2CCCCC2)cc1 8720414 WLKUTJXIGSRYSL-OALUTQOASA-N 489.645 5.668 0 40 JKAB Cc1cccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccccc3C)CC2=O)c1 8752429 AZMYPDCFCFHNDQ-HSZRJFAPSA-N 453.586 6.033 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)c(F)c1F 8832113 YPWKXLYHEFSHQP-UHFFFAOYSA-N 466.390 6.465 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1Cl 8833059 OIXVEKSNNJIOKI-UHFFFAOYSA-N 479.989 6.209 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)C[C@@H]2CCCO2)cc(C)c1Cl 8869928 NFRZHLTUFNZLLP-SFHVURJKSA-N 456.797 5.850 0 40 JKAB COc1ccc(C(=O)Oc2ccc(-c3cc(OC)c4c(C)oc(C)c4c(=O)c3)cc2OC)cc1 8877213 QOYNVUBWUDMZRK-UHFFFAOYSA-N 460.482 5.322 0 40 JKAB biogenic CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)o4)cc3n2)c(C)c1 8900399 QLVJCTAQIATEHT-UHFFFAOYSA-N 482.382 5.491 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 8900490 BQHWZHVCTMXLBT-UHFFFAOYSA-N 491.320 6.143 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4ccc(Cl)cc4Cl)c3)s2)cc1 9062318 PHODTBAYTLVMIJ-UHFFFAOYSA-N 499.379 6.025 0 40 JKAB CCCc1nc(NC(=O)c2cc3cccc(OC)c3o/c2=N\c2ccc(C)cc2)sc1CC 9136210 CQBHDYYHZSZQQF-RFBIWTDZSA-N 461.587 6.206 0 40 JKAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)c4c(-c5ccccc5)noc4C)s3)CC2=O)cc1Cl 9198501 VSNWOFAPGDQFNI-MRXNPFEDSA-N 493.976 5.236 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)c(C)c2)cc1 9238172 RRXAKDPOHJOOOF-DHIUTWEWSA-N 455.587 5.268 0 40 JKAB CC(C)c1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)o1 9289327 QODHRXOWYYWKFJ-SANMLTNESA-N 476.498 7.860 0 40 JKAB COc1cc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2cccc(C)c2)cc(OC)c1OC 9327750 FQOHJXCZRUVPIW-UHFFFAOYSA-N 479.916 5.700 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cccc4ccccc34)c3cc(Br)cc(C)c3n2)cc1 9371775 FIYRDQRTAZPDJP-UHFFFAOYSA-N 481.393 7.687 0 40 JKAB Cc1oc2cc(OCC(=O)Nc3ccccc3N3CCCC3)ccc2c(=O)c1-c1ccccc1 9423811 UUUXTLCSPPJDFX-UHFFFAOYSA-N 454.526 5.386 0 40 JKAB biogenic CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2CC)cc1 9497630 ZRHFXYVGMRQGFC-MRXNPFEDSA-N 459.015 5.775 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)NC3CC3)c3ccccc3)n2-c2ccccc2F)cc1 9644629 XAWYRKGSLNAJLH-QHCPKHFHSA-N 474.561 5.194 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)N3CCC(c4nc5ccccc5s4)CC3)s2)cc1 9697783 ZBKJLMBXFCEAQM-UHFFFAOYSA-N 497.671 5.398 0 40 JKAB COc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccccc3-c3ccccc3)n2C)cc1 9729882 NFCFREZPKPHAFN-GOSISDBHSA-N 474.586 5.189 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nc3c(oc4ccccc43)c2=O)cc1 9834425 YBNLFAJNOSXVIH-UHFFFAOYSA-N 499.592 5.824 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)ccc1Cl 9846203 YLLGSHYLSSELTD-UHFFFAOYSA-N 461.732 6.781 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1)C(c1ccccc1)c1ccccc1 9892114 MSPSORMRRMDKNU-UHFFFAOYSA-N 495.629 6.314 0 40 JKAB Cc1ccc(Cn2nc(C)c3cc(C(=O)N4CCC(C(=O)N5CCCCCC5)CC4)sc32)cc1 9914136 QIEYMCHBBMAXBA-UHFFFAOYSA-N 478.662 5.018 0 40 JKAB Fc1ccc(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(Cl)cc2)c(Br)c1 9969691 XUONOIGCBVARTP-OAQYLSRUSA-N 464.165 7.251 0 40 JKAB COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccc2)c2nc3ccccc3s2)cc1 10218818 BNNLUOKWLVRNRL-UHFFFAOYSA-N 480.611 5.092 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12)c1ccc2ccccc2c1 10246820 SQCLZNXHQXSSIX-UHFFFAOYSA-N 450.450 5.819 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 10337498 ORZBKRODNOVDNZ-UHFFFAOYSA-N 496.441 5.156 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@@H](C)C2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 10541310 BSVCMWAAUPRIPZ-MRXNPFEDSA-N 488.959 5.121 0 40 JKAB CS(=O)(=O)c1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc4ncsc4c3)sc2c1 10835014 XNKOYJIITUTCRL-UHFFFAOYSA-N 479.608 5.157 0 40 JKAB CC(C)Oc1ccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1 12137611 VEEWWENRZRRONI-UHFFFAOYSA-N 450.560 5.058 0 40 JKAB Cc1cc(NC(=O)C(=O)c2c(C)[nH]c3ccccc23)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 12441854 FOERSJLMTOPOFQ-UHFFFAOYSA-N 475.961 5.569 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2c[nH]c3ccccc23)cc1 12474865 WNBYUENXNKJQDV-LJAQVGFWSA-N 483.612 5.831 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(C(C)(C)C)cc3)=Nc3ccc(C)cc32)cc1OCC 12485839 VOSOVNKASNYHMD-UHFFFAOYSA-N 455.602 6.524 0 40 JKAB CCOc1ccc(C2=NC[C@H](CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3C)S2)cc1 12551360 ASPMFZVNHQWKSF-OAQYLSRUSA-N 466.676 5.833 0 40 JKAB Cc1nn(-c2ccccc2)c(Nc2nc3ccccc3n2Cc2ccccc2)c1[C@@H](O)c1ccncc1 12659847 UMRMEVKZOWXMBU-NDEPHWFRSA-N 486.579 5.799 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccs1 12917535 PUUAVOWIGCKETG-XMMPIXPASA-N 472.994 5.014 0 40 JKAB O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)c1cc(Cl)cc(Cl)c1 12958039 VGOGQBFARMUHJS-UHFFFAOYSA-N 453.188 7.159 0 40 JKAB C[C@@H](NC(=O)CN(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2ccccc2c1 13040316 UEPGKYJQBNOYLK-OAHLLOKOSA-N 477.914 5.260 0 40 JKAB CN(Cc1cccc(Cl)c1Cl)Cn1nc(Cc2ccccc2)n(-c2ccc(F)cc2)c1=S 13072583 IARNXPVUSJWZCT-UHFFFAOYSA-N 487.431 6.529 0 40 JKAB CSc1ccc2c(c1)N(C(=O)CN[C@@H](C)c1ccc(Cl)c(Cl)c1)c1ccccc1S2 13074166 KKCHAGPWKGJCTK-AWEZNQCLSA-N 475.466 7.195 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CCC2)NC(=O)NC1CCCC1 13100386 AFMCNGQGYIWTFY-LVZFUZTISA-N 483.568 5.037 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)o1 13163912 QNUXNVKKBIUKDK-UHFFFAOYSA-N 453.589 5.443 0 40 JKAB COc1cccc(Nc2nc(C)c(NC(=O)c3cccc(F)c3)c(Nc3cccc(OC)c3)n2)c1 13365266 LNVDVASSVZYUIA-UHFFFAOYSA-N 473.508 5.681 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13500113 DJZCDQSUMZSGGP-JOCHJYFZSA-N 450.631 5.254 0 40 JKAB C[C@H]1CCCCN1C(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2sc3c(c12)CCCC3 13510562 CAPGIAVVTXUNGD-BBXRDKHSSA-N 495.758 6.531 0 40 JKAB CCc1ccc2nc(Cl)c(CN(Cc3ccc(OC)c(OC)c3)C(=O)c3cccc(C)c3)cc2c1 13561993 QZZRERKQHHPXMU-UHFFFAOYSA-N 489.015 6.619 0 40 JKAB Cc1ccc(/C=C/c2nc(=S)n(CN(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)[nH]2)o1 14234212 IBXIFGDZFYYUMP-ZHACJKMWSA-N 468.970 5.338 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)cs1 14244007 XOFPUUKYBPQUNE-GOSISDBHSA-N 478.643 5.826 0 40 JKAB CSc1ccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)cc1 14257506 UIWIWBLRIAYOKH-UHFFFAOYSA-N 482.609 5.988 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)c1 14270552 LOBPGCKTEWJWSZ-UHFFFAOYSA-N 466.950 5.027 0 40 JKAB O=C(Nc1ccc(I)cc1F)c1cccc2c(Br)cccc12 14272882 PEWXWFVDJAHZNU-UHFFFAOYSA-N 470.079 5.598 0 40 JKAB COc1cc(NC(=O)COc2ccc(Cl)c(C)c2)ccc1NC(=O)c1ccccc1Cl 14273032 UXGCJLRIIFEYSG-UHFFFAOYSA-N 459.329 5.580 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccc(C)cc4o3)c2)c1 14275125 SJPKPNJYCLXQBO-UHFFFAOYSA-N 475.570 5.815 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)ccc1NC(=O)c1cccs1 14276041 BMLJPKTZRGRYQV-UHFFFAOYSA-N 483.615 5.171 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(O)cc3O)n2[C@@H]2CCCC[C@@H]2C)cc1 14357833 PJQAJLFMQQEJDB-MGPUTAFESA-N 453.564 5.091 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)c1 14399321 NARFGQKGVLXMBM-FQEVSTJZSA-N 480.630 5.808 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccccc3)c(C(=O)Nc3ncccc3C)n2)cc1 15835373 HIISTGJWZIJKCZ-UHFFFAOYSA-N 458.612 6.184 0 40 JKAB Cc1ccc([C@@H](CNC(=O)c2sc3cc(Cl)ccc3c2Cl)N2CCC(C)CC2)o1 15860490 VUBHCIBBYPRBIL-QGZVFWFLSA-N 451.419 6.313 0 40 JKAB CC(C)c1ccccc1N(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2ccccc2s1 16006113 IYOVWUBQBCTYPP-UHFFFAOYSA-N 455.539 5.381 0 40 JKAB Cc1cc2nc(-c3cc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)ccc3O)oc2cc1C 16284189 RYTIOJGTBNQCLX-UHFFFAOYSA-N 473.598 6.242 0 40 JKAB COc1c(Br)cc(Br)cc1CN[C@@H](C)C12CC3CC(CC(C3)C1)C2 16576131 IHEWDKUVBTVAGO-PGBBXINNSA-N 457.250 5.915 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2Cl)CC1 16681535 WSSZGQYCQQGLID-UHFFFAOYSA-N 478.807 6.301 0 40 JKAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c2Cl)cc1 16785524 KQQIIIFNTKPVMI-OUKQBFOZSA-N 477.008 5.092 0 40 JKAB COC(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1 17113396 NDSUTPIOOPBLTQ-UHFFFAOYSA-N 491.638 5.830 0 40 JKAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 18210347 BZRJJPZWAKZLLQ-ZUOKHONESA-N 455.571 5.743 0 40 JKAB COC(=O)c1sccc1NC(=O)N[C@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20220598 YXVPHRZHVSEBOH-QGZVFWFLSA-N 468.922 5.149 0 40 JKAB COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 20235475 JCJXEDFAZMNNMF-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)cc3)nc2c1 20314120 PFHKPWINMYLKPS-INIZCTEOSA-N 457.599 6.752 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20451731 RMZGOWFHFNDNFG-UHFFFAOYSA-N 478.957 6.185 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20462356 PLGOIGDCDOAECK-VWLOTQADSA-N 450.604 5.075 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 20486491 YTKDRHLUBFZHPZ-NRFANRHFSA-N 493.412 5.899 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 20493488 WQABNZCCHKKTRI-JOCHJYFZSA-N 456.539 5.039 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 21032843 CUQMLOONVFGGLJ-HXUWFJFHSA-N 452.938 5.453 0 40 JKAB COc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22073887 XLCFXWRXLDRBTG-UHFFFAOYSA-N 480.863 7.293 0 40 JKAB Clc1cc(Cl)cc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)c1 22108387 ZYFZHWNTUMRZEO-UHFFFAOYSA-N 460.390 5.501 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 22511345 LEMQLUFTUYNIPC-RUZDIDTESA-N 485.049 5.728 0 40 JKAB CC(C)c1ccc(CN2CCN(CC(=O)Nc3c(Cl)cccc3C(F)(F)F)CC2)cc1 22919647 ZQYSICJFPFBGIY-UHFFFAOYSA-N 453.936 5.239 0 40 JKAB Cc1occc1-c1nnc(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)n1Cc1ccccc1 23989322 DSJIPPNDBYMAIC-UHFFFAOYSA-N 463.588 5.102 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C(=O)N1CCCC1 26114833 UQPDJHFSOHFILR-UHFFFAOYSA-N 482.627 5.024 0 40 JKAB CCn1c(C)c(C(C)=O)c2cc(OC[C@H](O)CN(C3CCCCC3)C3CCCCC3)ccc21 28296552 ASDJHOZCHWCGMV-XMMPIXPASA-N 454.655 5.879 0 40 JKAB C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc(OC(F)F)c(Cl)c1 32810295 JFHSCWWGMQKAEP-OAHLLOKOSA-N 498.917 5.421 0 40 JKAB COc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)oc3C)nc3ccccc3c2=O)cc1 32984697 RNXYSUKMCYQHFU-UHFFFAOYSA-N 489.984 6.303 0 40 JKAB Cc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@H]2c2cc(=O)[nH]c(NCc3ccccc3Cl)n2)o1 57773497 CMSWLPNHBBEDRR-FCHUYYIVSA-N 474.992 5.320 0 40 JKAB Cc1ccc(-c2nc(CCNC(=O)c3cnn(-c4ccc(C)cc4)c3C(F)(F)F)co2)cc1 60343846 IJTQVUVUHRIQNX-UHFFFAOYSA-N 454.452 5.135 0 40 JKAB COc1ccc(OC)c(-n2c(SCc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 67258978 BEMDCVWTWKOMCA-UHFFFAOYSA-N 472.488 5.714 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(F)cc4Cl)nccn3n2)cc1 67290554 FTOKMGARKMZJSK-UHFFFAOYSA-N 456.930 5.318 0 40 JKAB COc1cc(Cl)cc2cc(/C=C/C(=O)Nc3ncc(Cc4cc(C)cc(C)c4)s3)oc12 67339426 SIRRWGVPEPLYGU-SNAWJCMRSA-N 452.963 6.411 0 40 JKAB CC(=O)[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C 87493092 NSQQMZRUOOXBOU-QGTAJZEVSA-N 498.748 7.049 0 40 JKAB COc1c(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)cc2ccccc2c1Br 96194245 CKIPUFUNMCAKQH-UHFFFAOYSA-N 491.370 6.499 0 40 JKAB CN(C)/C=C(/c1cnc(SCc2c(Cl)cccc2Cl)n1C)S(=O)(=O)c1ccccc1 100920809 XUYCSWUVZOJQOU-MOSHPQCFSA-N 482.458 5.353 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(Cc3ccccc3)[C@@H](c3ccc(Cl)c(Cl)c3)C2=C(O)C1 102643648 VFJQTSXBCOYJJN-MHZLTWQESA-N 477.435 8.460 0 40 JKAB O=C1[C@H]2[C@@H](c3cccc(C(F)(F)F)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1Cl 102763174 VMZODESNPGWALM-PWRODBHTSA-N 472.850 5.410 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2 103083337 WUHBAZGYIDXWIH-VLGSPTGOSA-N 484.577 5.977 0 40 JKAB CCC1=CC[C@@H]2C(=O)[C@@H]3[C@@H](C(=O)[C@@H]2C1)[C@@]1(c2ccccc2)O[C@@]3(c2ccccc2)c2ccccc21 104004657 XXNVDHFBMHOAKY-XBXSYVRDSA-N 460.573 5.964 0 40 JKAB CC(C)CCn1c(SCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nc2cc(Cl)ccc2c1=O 108877000 KXUGVRWDUMTELB-BOSXTWCSSA-N 462.059 5.129 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2cccc(Cl)c2C)cc1 108920159 AGENGKOQNTURML-QHCPKHFHSA-N 498.004 5.434 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Br)cc2)C1=O 205709300 LRTZYZGMLMXGCN-YBFXNURJSA-N 490.375 5.016 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c2ccccc2)cc1 216360144 XQMWURIOEWABCI-GDLZYMKVSA-N 498.648 5.789 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 222539505 NBJAJNBNNOHVHZ-NRFANRHFSA-N 495.845 5.122 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222753800 FFZSZDBVZXGAKT-HHHXNRCGSA-N 492.660 5.639 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)c(Cl)c2)cc1 222967219 QFOISYBACUTWSU-GOSISDBHSA-N 483.033 5.819 0 40 JKAB COc1ccc2cc(S(=O)(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)ccc2c1 223294335 NHXKJRQLNAYHGR-UHFFFAOYSA-N 473.594 6.178 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)COc2ccc(Cl)cc2Br)cc1C(C)C 223328050 FUQFPKUXOHXHFS-CQSZACIVSA-N 454.792 5.799 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 223542103 SOARGIXXUKQYGP-OAQYLSRUSA-N 481.489 5.949 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2ccc(F)cc2)cc1 223594587 TYPQWJYAXCBLOD-UHFFFAOYSA-N 474.557 5.220 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC(C)(C)C)cc1OCC 223621570 FCTCETIRRCGKQB-XMMPIXPASA-N 498.664 5.147 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2cc(Cl)ccc2OC)c1 223646740 LUMZIEXNOPPSHK-UHFFFAOYSA-N 454.331 5.604 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223697963 GBALOQPFPUCUEZ-IADCTJSHSA-N 488.647 5.876 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2Cl)c1 223793951 QZCCHLFVAGHJKE-UHFFFAOYSA-N 482.911 5.398 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1 223966520 AQPCVBYQYOMTGF-UIOOFZCWSA-N 467.598 5.316 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 224006515 RFOOPQXOAZTCLJ-GOSISDBHSA-N 461.433 5.629 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224204367 UNZVQUNQOJVBKK-GOSISDBHSA-N 481.489 5.725 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224207986 CIYXZLFCUVWCRT-HNNXBMFYSA-N 471.812 5.215 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224387368 WLCKFSHDSVLFCE-AREMUKBSSA-N 493.047 5.582 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)nc1 224487122 MIXVSJJSJYFAGP-GOTSBHOMSA-N 490.430 5.515 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 224488429 NUZIDIJKTLDVIN-QFIPXVFZSA-N 481.395 5.378 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 224616769 CEQIXDRMXQISLB-DHIUTWEWSA-N 492.398 5.987 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1COc1cccc2ccccc12 224637295 DIMBZYBWPMMXAV-LJQANCHMSA-N 459.973 6.962 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 224672394 MXTPCQDHIFUAGL-SFHVURJKSA-N 451.032 5.252 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 224741221 ZVTXTTHDTIPFCL-QFIPXVFZSA-N 465.034 5.541 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224787751 HBVNZKFGXWBKKR-HHHXNRCGSA-N 492.660 5.532 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 224810193 QVTQKRHAOAQZBS-OAQYLSRUSA-N 485.839 5.605 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224958746 HORMOWZAGPKNDN-HHHXNRCGSA-N 492.660 5.532 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 225009027 LBSLCJMIEVFYQY-KRWDZBQOSA-N 456.995 5.503 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1ccco1 225038123 ORTPBRFGBHMQAJ-SXOMAYOGSA-N 485.657 5.616 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 225127239 GIJDFIOOKVSMQC-AREMUKBSSA-N 466.691 5.793 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 225157383 PFANKBYLJIAZLW-VWLOTQADSA-N 485.068 6.099 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(CC)c2C)cc1OC 225183760 OTFWYMXIZIERDI-DQEYMECFSA-N 477.634 5.054 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 225268918 ZTBPGAMNSTWDCU-ROUUACIJSA-N 495.447 5.493 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc2ccccc12 225723050 BHWXHDFYPJIFSG-IBGZPJMESA-N 497.433 5.171 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225745765 OTGBWLMGHHLGLY-SANMLTNESA-N 497.466 5.948 0 40 JKAB Cc1cc(C)c2nc(O)c(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 253500332 CVXJVEFADUEDLH-RSXGOPAZSA-N 492.668 5.427 0 40 JKAB Cc1ncsc1-c1ccc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N(C)[C@H]3Cc2ccccc2)cn1 257234347 GTCQRGXBRWOODW-CPIYQPHESA-N 472.658 5.212 0 40 JKAB COc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)cc1Cl 408576266 GCPNUOQBMSBBSC-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 408611518 STVRYYKGJFGWAN-UHFFFAOYSA-N 477.363 6.469 0 40 JKAB CCCCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408620074 JWECTLYWDDYZJM-UHFFFAOYSA-N 494.657 5.218 0 40 JKAB CCn1c(S/C(=C\c2ccccc2OCc2ccccc2)C(=O)O)nnc1-c1ccc(Cl)cc1 408634371 QFYJIODSZMDSJV-KQWNVCNZSA-N 492.000 6.415 0 40 JKAB O=C(O)/C(=C/c1ccc(Sc2ccc(Cl)cc2)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408634628 SPVWVLVULAJORD-BOPFTXTBSA-N 490.393 6.741 0 40 JKAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O 408639999 HURLYNBEDVBSFS-INIZCTEOSA-N 463.803 5.527 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2cccc(C(=O)Nc3ccc(C)cc3C)c2)CC1=O 408640433 HXNWOKSZGDHFOQ-IBGZPJMESA-N 491.975 5.209 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 408696078 ZSSRNJPBQACOOS-QFIPXVFZSA-N 493.412 5.899 0 40 JKAB O=C(Nc1ccccc1F)c1nc(-c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 408697404 HBRCQUVJELOOKV-UHFFFAOYSA-N 455.262 5.227 0 40 JKAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(OCc2ccccc2)cc1 408703796 HFSYFEGBPNKLFK-UHFFFAOYSA-N 472.566 5.346 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]12 408720727 XQIVDDFVHQWIBA-QKENHZOPSA-N 461.561 5.711 0 40 JKAB O=C1S/C(=C\c2cccc(OCc3ccccc3Cl)c2)C(=O)N1c1cccc(Cl)c1 408728231 XLKGRXJSPMVMDY-MTJSOVHGSA-N 456.350 6.813 0 40 JKAB CC(C)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)NC3CCCCC3)cc2s1 408748799 HRMFTBRSGIJARW-UHFFFAOYSA-N 467.660 6.359 0 40 JKAB Cc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccc(Br)cc3)OC2=O)cc1 408843572 MFADXDWATZJGCO-XSFVSMFZSA-N 462.299 5.321 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3C)cc2)c(C)c1 408925870 RJVWWEQFIDZMPW-UHFFFAOYSA-N 454.617 5.285 0 40 JKAB COc1cccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(Cl)cc3Cl)o2)c1 409012855 IZPYOGFTQHWGBS-LLVKDONJSA-N 454.335 5.256 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C1=O 409071694 POHGHBURMXONOX-IKMPRTQCSA-N 481.957 5.670 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1 409076469 AQZAPBMFSHANJE-PDGQHHTCSA-N 468.928 6.351 0 40 JKAB Cc1c(/C=C2\Sc3ccccc3NC2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl 409109155 YPKYVEPBIJKBQI-CFRMEGHHSA-N 465.405 7.390 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1O[C@@H](C)CC 409171064 YOXMJDLSLKBQNX-NGZBARDMSA-N 488.993 5.591 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccccc3Cl)cc2Br)c1 409184712 ZMNZTVKFSPBDLF-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)C1=O 409249612 KQTUISFCFMMZIS-WGOQTCKBSA-N 492.579 5.092 0 40 JKAB COc1cc(-c2nc3ccccc3s2)ccc1OC(=O)c1ccccc1I 409251558 PPHWPBZFVYJBAH-UHFFFAOYSA-N 487.318 5.796 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Br)ccc2C)cc1C 409382547 SVICLRUITGNFQN-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3CC)cc2)sc1-c1ccccc1 585152405 ZQZACTXCRCMRDJ-QFIPXVFZSA-N 482.671 6.183 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Nc1ccc(Br)cc1)CC2 642389312 SSZPOKLUWSQHSD-HSZRJFAPSA-N 467.363 5.646 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=S)N1c1ccc(F)c(Cl)c1 625234 RDFYOHDWZPYYSG-JTHBVZDNSA-N 461.949 5.608 0 40 JKAB biogenic O=C(N[C@@H](CCc1ccccc1)c1ccc2c(c1)OCCO2)c1cccc(Br)c1 668001 UTJAVGMQHJGGDQ-NRFANRHFSA-N 452.348 5.324 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)N(c1ccccc1)c1ccccc1 676448 ISGIDAFXXHOFEY-UHFFFAOYSA-N 467.554 5.438 0 40 JKAB COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1 682758 IHYVKBVHQBRKTD-DEOSSOPVSA-N 461.359 5.727 0 40 JKAB biogenic,in-vitro Cc1ccc(NC(=O)CSc2nnc(-c3cc4c(C)nn(-c5ccccc5)c4s3)n2C)cc1 787004 XGLYMTDSPSECKU-UHFFFAOYSA-N 474.615 5.230 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)cc12 844089 CYDNXZJWAFBREY-UHFFFAOYSA-N 477.538 5.180 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2ccccc2F)c1C 871208 HKEXUTSUHJCTBH-UHFFFAOYSA-N 460.914 5.069 0 40 JKAB COc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1Br 1300865 GUGMTJKGRMOOQR-UHFFFAOYSA-N 479.330 6.017 0 40 JKAB CCN(CC)CC[C@H](CNc1c(C)cnc2cc(Cl)ccc12)c1ccc(Cl)c(Cl)c1 1591928 HMWGASGKQAVXQS-GOSISDBHSA-N 464.868 7.431 0 40 JKAB O=C(O)c1cc(-c2ccc(-c3ccc(Br)c(Cl)c3)o2)nc2ccc(Cl)cc12 1790009 LWUPCWIVHGBLKP-UHFFFAOYSA-N 463.114 6.929 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)CSc3ncnc4sc5c(c34)CCCC5)c2C)cc1 1803636 ZNOBAXBXGCIAFA-UHFFFAOYSA-N 491.682 6.215 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc5ccccc5c4)c3)nc2c1 1838713 HCIVUHJMKHRLKA-SFHVURJKSA-N 484.983 7.832 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 2062664 OZPVJDOBBILKLN-UHFFFAOYSA-N 452.554 6.651 0 40 JKAB COC(=O)c1c(NC(=O)c2sc3cccc(Cl)c3c2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 2107774 XGDQPWMHWPSPLK-LLVKDONJSA-N 496.481 7.460 0 40 JKAB O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1Cc1ccc(F)cc1)Nc1ccc(Cl)cc1 2210579 IXERWJIDGAKEAG-JOCHJYFZSA-N 481.980 5.006 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)cc4Cl)cc3n2)cc1 2233796 AUFKGUSRGUOYGM-UHFFFAOYSA-N 453.373 6.631 0 40 JKAB CCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc(OC)c2)c2ccccc2)C[C@H]1C 2250683 NQDOWQKQMNQWID-SKCUWOTOSA-N 470.613 6.789 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccccc1 2251235 VPQSWZPOPVOGCV-GOTSBHOMSA-N 476.964 6.352 0 40 JKAB COc1ccc([C@@H](Nc2ccccc2)[P@](=O)(OC(C)C)c2ccc(N(C)C)cc2)cc1OC 2264060 CBLAHRQHRLPMHG-OOOSNSGVSA-N 468.534 5.909 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1c1nncs1 2344708 KKJZPEBZARRXBW-OAHLLOKOSA-N 464.717 5.355 0 40 JKAB CC(C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)c3)nc2c1 2370926 KUICZBPDVKUSKK-UHFFFAOYSA-N 491.374 8.437 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)c3cc(C)n([C@@H](C)COC)c3C)cc12 2660696 VUKPJWXRLOGZGV-IBGZPJMESA-N 489.568 6.164 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2Cc1cccc(C)c1 2691767 ZEZLCPRCZVKZNF-UHFFFAOYSA-N 467.974 5.243 0 40 JKAB CCC[C@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)c2C(N)=O)C1 2738927 RLQQLFNJNMIRKP-ZDUSSCGKSA-N 469.434 5.857 0 40 JKAB Cc1ccc(CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NC4CCCCC4)C(=O)N23)c(C)c1 2968033 BBCGGQRSKUYEIA-QHCPKHFHSA-N 474.630 5.034 0 40 JKAB COc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1Cl 3012235 AJACMLGNAWEDON-LIRRHRJNSA-N 494.857 5.186 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)cc1 3196193 GMPVIIBUAYAJPR-YHARCJFQSA-N 458.561 6.581 0 40 JKAB CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 3217646 RXEDBKPUAOENEX-UHFFFAOYSA-N 473.960 6.416 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1cccc2ccccc12 3224456 SCBRGQRHQNUVPX-UHFFFAOYSA-N 465.431 5.793 0 40 JKAB O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1ccc(N2CCCCC2)cc1 3303581 WMZAATLFIOTBDQ-LTGZKZEYSA-N 452.601 5.522 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)Nc1ccc(SC(F)F)cc1 3315684 IXVRFWZVJDXFRP-AWEZNQCLSA-N 482.603 5.231 0 40 JKAB CC(=O)c1sc2nc(CSc3nnc(-c4cccnc4)n3[C@H]3CCCC[C@@H]3C)[nH]c(=O)c2c1C 3332840 JKHVORWAEVWPHG-GUYCJALGSA-N 494.646 5.193 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(OCc4c(C)noc4C)c(OC)c3)n2)c1 3417375 YLLUYFNEOWZDRW-UHFFFAOYSA-N 495.557 5.272 0 40 JKAB COc1cc(C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)cc(OC)c1OC 3655415 HPDYISVUJGOKJU-UHFFFAOYSA-N 465.889 5.595 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)cc3)sc2c1 4089679 WVCTZEKBGXXZHD-UHFFFAOYSA-N 461.612 6.186 0 40 JKAB Cc1cc(C)nc(SCc2ccc(-c3[nH]nc(-c4ccccc4)c3-c3nc4ccccc4[nH]3)cc2)n1 6016930 PTOKVOHNACDOLJ-UHFFFAOYSA-N 488.620 6.986 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 6135499 WCMREXLDWPAMLP-UHFFFAOYSA-N 485.653 6.115 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2c1C 6410227 DJEMIMFWHUJTBD-UHFFFAOYSA-N 484.980 5.329 0 40 JKAB COc1ccc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)-c2ccccc2C4=O)cc1 8411830 QHLDMPOMBUTHHJ-UHFFFAOYSA-N 483.574 6.079 0 40 JKAB CCN(CC)c1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@@H]2c2c[nH]c3ccccc23)cc1 8442915 JOFWANIXBKWXLC-MUUNZHRXSA-N 486.019 6.595 0 40 JKAB Cc1cc(OCC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)cc(C)c1Cl 8454894 VYWINYAFIZZWBR-WTLVGJOKSA-N 497.085 7.282 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccc(C)cc3o2)c1 8835175 GHEIVXHUGRGMRQ-UHFFFAOYSA-N 483.549 5.797 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)ccc3O)nc2c1 8835211 ZBEWXNGWCDJSOG-WUXMJOGZSA-N 477.973 5.943 0 40 JKAB CCCC(=O)Oc1c(Br)cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc12 8871955 GPVKQKJAQHXUQP-UHFFFAOYSA-N 482.783 5.762 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)c1Cl 8900042 SUEHGOZFXBNMPU-UHFFFAOYSA-N 493.749 7.228 0 40 JKAB CC[C@H](C)C(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc(Cl)c2)c2ccccc2)C[C@@H]1C 8983994 IAGHJXPZZKYIBB-CUVVAGTFSA-N 461.005 6.899 0 40 JKAB O=C(O)CCCC(=O)N1N=C(c2cccs2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 9096992 USBJDUDSXWHMSZ-QHCPKHFHSA-N 484.581 5.533 0 40 JKAB Cc1c(CC(=O)NCc2ccc(F)cc2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9199155 QNRPREGKGASILW-UHFFFAOYSA-N 459.448 5.652 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1 9238394 TWFVYAIMYMPCKF-VXKWHMMOSA-N 459.550 5.099 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccc(F)cc2)cc1 9307713 OWPJDVKHUAECNJ-UHFFFAOYSA-N 455.942 5.940 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1N=C(c2cccs2)C[C@H]1c1cccs1 9336124 ZJTJPYIWRMIOLQ-IBGZPJMESA-N 491.667 5.738 0 40 JKAB COc1ccc([C@@H]2c3cccn3CCN2C(=S)Nc2ccc(Br)cc2)cc1OC 9391170 IWHVJHRHKCWLIR-OAQYLSRUSA-N 472.408 5.070 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccccc2Br)c(OC)c1 9414351 UWXVUCYJDKCHGC-UHFFFAOYSA-N 495.329 5.717 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2ncnc3ccccc23)cc1OC 9414686 RQEWJSYNPDAGPH-FQEVSTJZSA-N 490.610 5.179 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2coc3ccc(C)cc23)cc1 9430860 NTZBNSUCNZVWCT-UHFFFAOYSA-N 496.519 6.098 0 40 JKAB O=C(CSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2)N1CCCCC1 9461738 PFCJSQXNFKNWSP-UHFFFAOYSA-N 489.641 5.024 0 40 JKAB Nc1nnc(SCC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)s1 9464392 DUIGSUYGHODUNI-UCZMFPBXSA-N 473.674 5.159 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)NCCCCCc3nc(-c4cccs4)no3)c2Cl)cc1 9503991 TZPNUQBDSMIJTA-UHFFFAOYSA-N 484.025 5.456 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)n2C2CCCCC2)cc1 9584657 NCPXAEWXATUSMM-MRXNPFEDSA-N 495.674 6.227 0 40 JKAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1cc(Cl)ccc1Cl 9632776 NLPYAGCOWUSQSE-UHFFFAOYSA-N 467.312 5.037 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(Br)cc1 9892138 YGPBNDXZRJVDPD-UHFFFAOYSA-N 482.359 5.393 0 40 JKAB Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)OCc1nccn1C(F)F 9914230 VGGNBTBTUUMJAL-AATRIKPKSA-N 475.710 5.548 0 40 JKAB Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccccc23)c1 9970201 XSCNQMJMLOUONN-UHFFFAOYSA-N 463.950 5.124 0 40 JKAB CCOC(=O)c1cc(Oc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc(C(=O)OCC)c1 10013451 RWPMETWQAYCYPD-UHFFFAOYSA-N 482.945 6.157 0 40 JKAB Cc1ccc2nc(N(Cc3ccncc3)C(=O)c3ccc(S(=O)(=O)C(C)C)cc3)sc2c1 10254400 DOSIYHDNUMLCMY-UHFFFAOYSA-N 465.600 5.029 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2)cc1 11667370 ILARAWPZKSWCSO-JOCHJYFZSA-N 455.377 5.298 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2cccc(F)c2)o1 12475916 XRMSCCXXMPVHOG-NDEPHWFRSA-N 487.575 5.974 0 40 JKAB COc1ccc(CCN(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12483108 CCXQYMDZNAMVSF-MUUNZHRXSA-N 490.669 5.561 0 40 JKAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC(C)(C)CC)c1ccccc1Cl 12491497 XGUBJQYWCOPDJA-QHCPKHFHSA-N 491.032 5.030 0 40 JKAB CCCc1nc(SCC(=O)Nc2ccccc2C(=O)OCC)c2c(CC)c(C)sc2n1 12500076 SURHPASIPPYDBY-UHFFFAOYSA-N 457.621 5.422 0 40 JKAB Cc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1S(=O)(=O)N1CCCCCC1 12550315 BIYPXCIZARYDMT-UHFFFAOYSA-N 472.614 5.914 0 40 JKAB Cc1cc2ccccn2c1C(=O)c1ccc(N/N=C/C=C2\N(C)c3ccccc3C2(C)C)c([N+](=O)[O-])c1 12563270 YVQWPCCWBRNZMN-FYIQVJOHSA-N 493.567 6.096 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(OC(F)F)cc3)n2-c2ccccc2)cc1 12584234 UDSSAIHREBUWNI-UHFFFAOYSA-N 467.497 5.519 0 40 JKAB COc1cccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)C(=O)c4ccc(Cl)cc4)nnc23)c1 12593248 OKJOJUQYPBUIAI-HNNXBMFYSA-N 490.972 5.059 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSC4=Nc5ccccc5[C@@H]5CC=NN45)cc3)sc2c1 12634284 AZZJUZJTDUJATL-QFIPXVFZSA-N 483.622 6.377 0 40 JKAB Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)c4ccc(F)cc4)sc3nc2c1 12635391 MFGFCKZPOPITKU-UHFFFAOYSA-N 461.562 5.603 0 40 JKAB CC(=O)c1cccc(NC(=O)N2CCC(NC(=O)Nc3ccccc3-c3ccccc3)CC2)c1 12644661 ZTRINAKIIGPYNO-UHFFFAOYSA-N 456.546 5.374 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)c1ccc(Br)cc1)Nc1ccccc1Br 12802971 VUEXGOYPXFPCPO-UHFFFAOYSA-N 492.167 5.086 0 40 JKAB FC(F)(F)c1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1CCCCC2 12845917 GSJGEEZVLVXEEK-UHFFFAOYSA-N 466.551 5.676 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2ccc(NC(C)=O)cc2)sc2c1CC[C@H](C)C2 13130347 SKUMUVDHQVNKEV-KBPBESRZSA-N 460.621 5.127 0 40 JKAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)o2)n1 13424175 PRWYCCFBLKBRND-UHFFFAOYSA-N 490.825 5.460 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498484 RWUQBXPHHLSZQU-XMMPIXPASA-N 476.600 5.117 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499295 OARZZDPAJCJFAD-AREMUKBSSA-N 476.669 6.004 0 40 JKAB CCOC(=O)CCC(=O)Nc1cc2nc(C)n(Cc3ccc(-c4ccc(OC)cc4)cc3)c2nc1C 13500057 XRXVWNFFJVGNHD-UHFFFAOYSA-N 486.572 5.054 0 40 JKAB Cc1cccc2cc3cc(C(=O)N(CC(=O)NC4CCCCC4)c4ccc(F)cc4)sc3nc12 13513775 IPOWFUDXJQJAMB-UHFFFAOYSA-N 475.589 5.993 0 40 JKAB CC[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712323 AXDPEXAAKCCUJQ-MRXNPFEDSA-N 469.312 5.196 0 40 JKAB CCCCc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 14135533 MOJVKMKCJJWTGE-UHFFFAOYSA-N 463.043 5.645 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1c(C)cc(C)cc1C 14274322 LZLHOQHYKRSZQX-UHFFFAOYSA-N 486.229 5.272 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2C)c(F)c1F 14274869 RASGODSJPAYHMF-UHFFFAOYSA-N 489.450 5.495 0 40 JKAB COc1cc(C(=O)Oc2c(Br)cc(Br)c3cccnc23)cc(OC)c1OC 14826169 ZOKMFPAEOALNDW-UHFFFAOYSA-N 497.139 5.005 0 40 JKAB O=c1[nH]c(CN2CCc3sccc3[C@@H]2c2cccs2)nc2sc(-c3ccccc3)cc12 15548801 QSXDQOYGHCYHBH-JOCHJYFZSA-N 461.637 5.922 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)CN2CCCC[C@H]2C)sc2c1CCCC2 15946859 SXNOCCFQWUKUDY-OAHLLOKOSA-N 476.042 5.354 0 40 JKAB C=C(F)/C(=C\C=C/C)NC(=S)NCc1cccc(CNC(=S)Nc2ccccc2F)c1 16137337 PFZFGGIRAFINBF-OXOYHDAYSA-N 458.603 5.220 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)c3)nc2c1 16162235 OBUFSDMPTYYYQC-UHFFFAOYSA-N 486.527 7.083 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)ccc3o2)cc1 16311215 NPXHHEPLDJHTSS-SDNWHVSQSA-N 468.940 7.677 0 40 JKAB Cc1ccc(N2CCN(S(=O)(=O)c3cc(C)c(Br)cc3C(C)(C)C)CC2)cc1Cl 16780738 KGOCXUAOKMZWCH-UHFFFAOYSA-N 499.902 5.528 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccc2Cl)n2nc(-c3cccc(C)c3)nc2N1 17135540 QMOPJBBANCHNHV-JOCHJYFZSA-N 456.937 5.230 0 40 JKAB COC(=O)[C@H]1SC(c2ccccc2)=C(c2ccccc2)[C@H]2C1=C(O)C(=O)N2c1ccc(OC)cc1 19691716 ODGADODKEQKLQK-OZXSUGGESA-N 485.561 5.079 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccncc2)cc1 19823384 KOJUAUBESMZWRR-UHFFFAOYSA-N 459.575 5.076 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)c(Cl)c2)c2ccccc2)cc1 19856119 ZZFHZHWLQLIASS-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(OC(C)C)cc3)ccc2Cl)cc1 19934106 PRFHVTVCXMMABK-UHFFFAOYSA-N 472.994 5.166 0 40 JKAB C1=Nc2c(c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)[C@H](NCc2ccccc2)N1 20522707 DIVIUJVKRMTKIT-GDLZYMKVSA-N 458.565 6.515 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 20610924 MKCRDEDLTNHKJK-LBPRGKRZSA-N 461.736 5.787 0 40 JKAB CCCC(CCC)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1 21144969 IIJWDKBBMCVZIC-JOCHJYFZSA-N 464.562 5.409 0 40 JKAB S=c1[nH]nc(-c2ccncc2)n1NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1 22111061 VKPJPJBFVCSPMI-UHFFFAOYSA-N 458.374 5.632 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2cccc(C(F)(F)F)c2)cc1 22276813 BLOJKIQJNNIGCN-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(C)cc(C)c4)cc3)nc2c1 22564581 VBXOPIPKJYHUKU-GOSISDBHSA-N 457.599 6.752 0 40 JKAB C[C@H](c1nc(-c2ccccc2)no1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927249 VMQVYERRYFSIJE-LJQANCHMSA-N 460.528 5.483 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccc(C)cc2)c1 28047492 MYOXECSWNQSPMP-UHFFFAOYSA-N 498.530 6.001 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1 32115025 ZXUHICVIXCAJHB-UHFFFAOYSA-N 485.943 6.677 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1 32125155 XNYDDKRZFSXPRL-UHFFFAOYSA-N 471.601 5.098 0 40 JKAB CC(C)c1ccc(N(C(=O)Cn2ncc(=O)c3ccccc32)c2nc3ccccc3s2)cc1 32768160 OCEBMCCOMOLLPM-UHFFFAOYSA-N 454.555 5.495 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(N4CCCC4)c(Cl)c3)o2)cc1C 33714538 CLZRXTBYLCPCQW-UHFFFAOYSA-N 453.995 5.944 0 40 JKAB COc1ccc(Cc2nc(N[C@@H]3CCC[C@H](C)[C@H]3C)c3c4c(sc3n2)CCC4)cc1OC 34866273 UKNRZCHDOZOWPE-FRQCXROJSA-N 451.636 6.025 0 40 JKAB COc1ccc(CCN2C(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3)SC2=S)cc1 35039263 MIRHTZUSBSIFOO-LFVJCYFKSA-N 496.053 6.372 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 35544187 LASUFLCSZNEZQW-LDQXTDLNSA-N 478.511 6.005 0 40 JKAB O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)[C@@H]1CC(c2c(F)cccc2Cl)=NO1 36612184 NCTHTGKWUXJTBK-KGLSSGQOSA-N 459.974 5.535 0 40 JKAB CCOC(=O)c1nnc2c(-c3cccc(Cl)c3)c(CC)nn2c1CSc1ccc(Cl)cc1 40385004 APYAAMNLMGGZQK-UHFFFAOYSA-N 487.412 6.130 0 40 JKAB Cc1ccc2cccc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)c2n1 57312940 WRRYDINMQCUIBO-UHFFFAOYSA-N 456.354 6.237 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1 57313647 ZODPUFHCGTXRRE-DHZHZOJOSA-N 466.522 5.676 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(C)cc4Br)nccn3n2)cc1 67290564 JBAKPDFOILXPAR-UHFFFAOYSA-N 497.418 5.597 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(Cl)cc1F 67292458 GSJKQFIMGJWNPX-UZGAPFOWSA-N 479.733 5.129 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccsc3c2=O)ccc1F 67673721 XQBMUTGMVYAGRP-UHFFFAOYSA-N 493.507 5.644 0 40 JKAB COc1cccc(-c2nc(-c3noc4ccc(C(=O)NCc5ccc(F)cc5F)cc34)co2)c1 96037833 WXFDMVHHBGJPJW-UHFFFAOYSA-N 461.424 5.367 0 40 JKAB Cc1sc2nc(/C(=C/c3ccc(-c4ccccc4Cl)o3)C(=O)N3CCCC3)[nH]c(=O)c2c1C 96765486 SDTSDXXKWISWJE-AQTBWJFISA-N 479.989 5.678 0 40 JKAB CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 100548507 UUEFAIOTPFAUQT-DEQYAXRXSA-N 489.997 5.036 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(OC)c(OC)c4)C3=C(O)C2)cc1 101097058 JIMDJLIZXQZJMR-URAOTHONSA-N 498.579 6.282 0 40 JKAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)c3)C(=O)[C@@H]21 101229827 XSRKXFIVPIRANC-WMTVXVAQSA-N 479.532 5.095 0 40 JKAB COc1cc([C@H]2Nc3cc(C)c(C)cc3N=C3CC(C)(C)CC(O)=C32)cc(OC)c1OC(C)=O 102522126 WIAASDQOOJTVGE-RUZDIDTESA-N 464.562 6.117 0 40 JKAB CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2C[C@@H](C)C[C@@H](C)C2)[C@@H]1c1ccccc1 102651897 KOIUJMIYGWCUPH-RHGYRFJNSA-N 478.687 5.719 0 40 JKAB C[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 105383770 WCGUUGGRBIKTOS-BPOYUDSWSA-N 456.711 7.090 0 40 JKAB COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@@]2(C)c3c(sc4ncn(CCc5ccco5)c(=O)c34)C[C@H]12 108238972 RBHRLCFHKQSZOZ-KAMGSVSWSA-N 486.637 5.872 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c4ccccc4)CC[C@@H]32)C1 118914845 BRNCZORGZCWDRZ-VJUAOJGDSA-N 452.591 5.365 0 40 JKAB O=C(CSCc1ccccc1Br)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 138753234 TXLXKVNOQYFCFN-UHFFFAOYSA-N 470.476 6.789 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 139028425 GBNFNRZQXLUGJS-UHFFFAOYSA-N 495.362 6.403 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1Cc1c(Cl)cccc1Cl 214701061 VJLCLYMVNBOMBR-VXLYETTFSA-N 498.309 7.509 0 40 JKAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3cc(Cl)ccc3OC)c2c1 215699596 DGPUOHFYRQAYQK-FMCGGJTJSA-N 475.932 5.248 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 222798283 UQJPSEDOKRTORE-OAQYLSRUSA-N 451.394 5.013 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222895596 MPTBGRRTJNGEQV-QFIPXVFZSA-N 497.488 5.567 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223124365 MUKADTOBZXNMMK-ZEQRLZLVSA-N 461.587 5.433 0 40 JKAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 223266808 RBWWDJVDQYSWEQ-MHZLTWQESA-N 462.634 5.442 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 223308501 LHBDTIPEUUQQJK-CUNXSJBXSA-N 492.660 5.614 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 223317863 HTMHIZJOQBFSIM-VWLOTQADSA-N 483.439 6.069 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccco1 223335206 UTEDPFKRKIQTSW-FGZHOGPDSA-N 457.584 5.248 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1Cc1cccnc1 223372887 PCBOUTAELLTXQV-FTJBHMTQSA-N 453.615 5.116 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223400609 PRKPLSCTQUIGBD-RPWUZVMVSA-N 455.539 5.213 0 40 JKAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223703385 MXKJJPKASYYIKU-NHCUHLMSSA-N 476.385 5.184 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 223879358 VICMHEOTGDVPJA-PZIRLDSMSA-N 474.711 5.253 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 224028113 VKSWLPNBPJDCRO-MRXNPFEDSA-N 493.412 5.075 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 224216617 CIQCVPXKCYWMCO-ZEQRLZLVSA-N 480.420 7.134 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)cc1 224235566 JUSVOSDCDQKXIA-SANMLTNESA-N 463.021 5.357 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)c1 224248504 CMIYQARZTBQEPX-BJKOFHAPSA-N 455.539 5.525 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224298515 GKLFYRSUSMWRFH-IZLXSDGUSA-N 466.654 6.342 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1 224377221 HKKCWDSIXXGQEZ-CLJLJLNGSA-N 454.599 5.878 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224411743 SZIJKYKQKXEIAZ-HHHXNRCGSA-N 490.619 5.376 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 224467589 LRHBLFWRGCTFFX-OAQYLSRUSA-N 465.421 5.241 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(-c3ccccc3)c2)N1c1ccc(Br)cc1 224514537 BGCIYZHQJZNVOE-PKTZIBPZSA-N 475.415 5.812 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1COc1ccc(-c2ccccc2)cc1 224557046 HCVYSWVEQDDQKF-UHFFFAOYSA-N 466.537 5.683 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCC2)N1c1ccc(Oc2ccccc2)cc1 224632937 CAYMUIFKITWEJN-IZLXSDGUSA-N 480.637 6.968 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1COc1cccc2ccccc12 224636684 PZYGOWLAIPVARS-QFIPXVFZSA-N 453.582 6.569 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 224643896 ADHUZXGNZXKSGS-KRWDZBQOSA-N 479.473 5.703 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccccc1-c1ccccc1 224672315 BRDGDJFZRGGBEC-UHFFFAOYSA-N 478.614 5.108 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ncc(-c3cccc(Br)c3)o2)CC1 224889170 YPZOQTBKEYROEF-UHFFFAOYSA-N 488.813 5.347 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)ccc1F 224896709 CSWJQUOIZZNWMX-IZZNHLLZSA-N 462.638 6.630 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)ccc1F 224907934 REEFFPTYEVANOC-ZEQRLZLVSA-N 472.545 5.195 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 224946774 RCMFKSBYMZXBMG-INIZCTEOSA-N 453.435 5.170 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 225063040 UZMFWXHRSPFVTO-VWLOTQADSA-N 455.042 5.837 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225156085 XXAMYRHWDWQGSW-DEOSSOPVSA-N 499.051 5.300 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 225192651 YIWWMMPHXLRKRA-QFIPXVFZSA-N 460.593 5.681 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225288953 ROMNAQOLROLXFD-MUUNZHRXSA-N 456.630 5.402 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 225302184 GQQOOQPSULFNDF-AREMUKBSSA-N 482.690 5.493 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1Cc1ccccc1 225503183 QALGVBIMIBAPKT-NSOVKSMOSA-N 495.652 5.159 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 225528712 RPTLJYZVCXZUGD-AUSIDOKSSA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 225633299 KWNFHGLTXTWUHY-CVDCTZTESA-N 461.071 5.685 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)cc1 225694726 KREMHYJELZDXCI-IBGZPJMESA-N 491.495 5.429 0 40 JKAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1cccc(OCc2ccccc2Cl)c1 225778780 PYRCCJYXGRUMCE-NRFANRHFSA-N 464.949 5.080 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)c1 225923758 DMENCSILVMALJG-OAQYLSRUSA-N 480.655 5.494 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(C)c(C)c2)Cc2ccc(Cl)cc2)cc1 226001466 XUZTYTTUTVXAFD-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB COC(=O)/C=C/c1cc(I)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 226336625 FIFVKXUONIRALP-GQCTYLIASA-N 493.124 5.372 0 40 JKAB Cc1cc(N)cc(Cl)c1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Br)o1 227146050 OUTMGOQJGWXEKR-QPJJXVBHSA-N 466.162 6.558 0 40 JKAB O=C(c1cc(-c2ccccc2Cl)no1)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257236221 HBGREYFQNOBMLW-OAQYLSRUSA-N 451.885 5.690 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2Cl)Cc2cccc(F)c2F)C1 257239788 HQUCLGMOQDYZTI-DNQXCXABSA-N 486.946 5.002 0 40 JKAB Cc1cccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3ccccc3Cn3ccnc3C)C2)c1 257267101 MFZLTDMMCKATIS-HSZRJFAPSA-N 467.573 5.150 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(C(C)C)cc2)O3)cc1 257282713 OUYDGJYJLOTNTO-PMERELPUSA-N 471.597 5.782 0 40 JKAB CC[C@@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260767431 OHOJQDUEZYZAOC-VXKWHMMOSA-N 493.069 5.392 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 408529678 IZBJWFKZSLRAHE-LBPRGKRZSA-N 481.323 5.052 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(OCC)c2)cc1 408556996 MIMLXFQJBNGKHP-UHFFFAOYSA-N 489.399 6.420 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1C(=O)NC1CCCCC1 408557406 MNYAUHRTMUVHMT-UHFFFAOYSA-N 464.587 5.651 0 40 JKAB O=C(COc1ccc(CNc2ccc(F)cc2)cc1Br)Nc1ccc(Cl)c(Cl)c1 408558926 WQIXRLOAULGMMY-UHFFFAOYSA-N 498.179 6.525 0 40 JKAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 408562609 QWJQITYSNSPBIA-UHFFFAOYSA-N 491.824 5.147 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)Cc1ccc(Cl)c(Cl)c1 408603871 DICTZZKJEAGGLU-UHFFFAOYSA-N 490.623 5.354 0 40 JKAB CCc1ccc(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 408604623 HKHBKLCNFCJYKE-UHFFFAOYSA-N 484.621 5.350 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)cc2)cc1C 408677277 BDCPBFXSHRSCQE-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc1 408679406 WNWRBPYSXIKTEX-UHFFFAOYSA-N 452.576 5.156 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cccc(C)c3C)n2)cc1Cl 408698845 PZLUJWFXTVPRNZ-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccccc3F)nc2-c2ccc(Br)cc2)c1C 408699965 XVOSJXOLAGVZQH-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(C)c(Cl)c3)nn2-c2ccc(C)c(Cl)c2)cc1 408699987 YBAFORLKADWVDS-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703193 DZFGJTUCPFPBIB-DEOSSOPVSA-N 452.963 5.375 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408706464 WSOYDNQXGDJZJX-CQSZACIVSA-N 482.455 5.051 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cn(Cc4cccc5ccccc45)c4ccccc34)S2)cc1 408788792 HESQOELDJYMAAE-DDIUQFJASA-N 489.644 7.005 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@H]3C2=O)cc1Br 408919154 UBMOCSUQDMABTL-ZKKFKWFVSA-N 478.773 5.505 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(C)cc3)N2[C@H]1c1cc(OC)c(OC)c(OC)c1 408989458 KTVFWZNJBIIECA-QHCPKHFHSA-N 480.586 5.316 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccccc1 409022498 QLIQIPVOVSAICF-XDHOZWIPSA-N 476.392 5.872 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2cccc(Cl)c2C)cc1 409023667 BCWWERVLFFCISN-UHFFFAOYSA-N 495.110 5.334 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2ccc(Cl)cc2)c1 409102118 UVMALIPMGHABQB-UHFFFAOYSA-N 477.033 6.552 0 40 JKAB CCCOc1c(I)cc(CNc2ccc(OCC)cc2)cc1OCC 409122372 YUFPZBOEZSPHJA-UHFFFAOYSA-N 455.336 5.490 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 409139496 ANHODZGYDPQYBR-OEAKJJBVSA-N 498.576 5.468 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccc(Br)cc3)n2C)cc1C 409196168 NSXYJIZMSHTPQQ-RFBIWTDZSA-N 477.427 6.541 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccc(C)cc4)C3=O)cc2Br)cc1 409229517 QIQQXEQWNKHCOW-OEAKJJBVSA-N 491.385 5.738 0 40 JKAB CCCN1C(=O)N/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C1=O 409247034 BLHWABBVBBRQOO-KGENOOAVSA-N 465.347 5.484 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409319678 KBRJHJUTYBRMPN-UHFFFAOYSA-N 464.631 5.476 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)c1ccc(Br)cc1 409355116 JASTYUOLGSAZNW-UHFFFAOYSA-N 496.430 6.076 0 40 JKAB Cc1ccc(-c2n[nH]c(O)c2C(c2c(-c3ccc(C)cc3)n[nH]c2O)c2cn(C)c3ccccc23)cc1 409367690 DOKHIWFEQZJJCH-UHFFFAOYSA-N 489.579 6.167 0 40 JKAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccccc1Cl 409411802 LLDGEZJNGLSJKO-UHFFFAOYSA-N 483.804 5.159 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 409412539 WYUZOFVFQALZJL-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB COc1cccc(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4ccccc4F)C[C@H]3C(C)C)c2)c1 585292770 NUUFPQZGWOFJCR-VFXRXZKFSA-N 477.576 6.369 0 40 JKAB CCN1CCCCCN(C(=O)c2ccccc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561053 LJZRYIFPBFXJNR-AREMUKBSSA-N 470.613 5.465 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc(OC)nc3)CC2)C1 643573689 IUAHCMBKUVVKNE-UHFFFAOYSA-N 479.665 5.220 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(Br)cc4)sc3n2)cc1OC 661349 PBJBKIMPEPUROP-UHFFFAOYSA-N 484.375 5.578 0 40 JKAB O=C(c1cc2cc(Br)ccc2oc1=O)N1CCS[C@@H]1c1cccc(Cl)c1 728712 HQEZLEGCYVGCDX-GOSISDBHSA-N 450.741 5.097 0 40 JKAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(Cl)cc4)c3N2)c1 884198 YBBATBPFIQZWDV-MOPGFXCFSA-N 464.875 5.135 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 884700 JKPAGXVJBXFOTR-UHFFFAOYSA-N 491.638 5.392 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1cccc(Cl)c1 902543 IJMJZAVUHWUGOB-QHCPKHFHSA-N 466.944 5.106 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1 1221423 IMTLGXKGRAFFJL-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB CC(C)(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)cc1 1320598 HFVZWKNWOCBJCS-MHZLTWQESA-N 465.952 5.784 0 40 JKAB CCOc1ccc2nc(Cl)c(CN(CCc3ccc(Cl)cc3)C(=O)c3cccnc3)cc2c1 1339491 PKNVWSVKBADFAB-UHFFFAOYSA-N 480.395 6.220 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@H](C)C[C@@H](C)C1 1340492 SIUMYQXCQMFAED-WOJBJXKFSA-N 492.689 5.396 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccccc2C)N(C(=O)Cc2cccs2)c2cccnc2)cc1 1354036 QUJFCGINUUJFOV-MHZLTWQESA-N 485.609 5.094 0 40 JKAB COc1ccccc1CN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 1371220 MYGNVRKARCVIAD-UHFFFAOYSA-N 459.521 5.527 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC(=O)c3ccc(OC)cc3)cc12 1463690 KLKXIEJSOVIJOO-UHFFFAOYSA-N 460.482 5.555 0 40 JKAB biogenic O=C(Nc1cccc(Cl)c1)N(Cc1ccc(Br)cc1)c1nnc2n1CCCCC2 1468149 FDEUXIQDEWRYDF-UHFFFAOYSA-N 474.790 5.659 0 40 JKAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCCSc1ccc(Cl)cc1 2180121 QHHXKRLITWXDPV-RCCKNPSSSA-N 465.958 5.864 0 40 JKAB Cc1nn2c(SCC(=O)c3ccccc3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 2201361 NANWZPIDRNBUHV-UHFFFAOYSA-N 450.007 6.631 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)c2ccc3ccccc3c2)cc1 2216219 QHKBSPGOLVSBGS-UHFFFAOYSA-N 455.608 6.356 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)cc4Cl)n12)CC(C)(C)OC3 2222395 MRPULIPZSZYLKK-UHFFFAOYSA-N 497.498 6.511 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)cc4Cl)n12)CC(C)(C)OC3 2224661 IPBJLEWVJWKGBU-UHFFFAOYSA-N 479.458 6.352 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(-c4ccccc4)cc3)nnc2-c2cccnc2)cc1 2388101 BYDZPCAMPYKJTH-UHFFFAOYSA-N 492.604 6.370 0 40 JKAB Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2cccs2)n1Cc1ccccc1 2620705 JYUCUQCMQTXPMK-UHFFFAOYSA-N 462.644 6.183 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)c1 2720859 FLTXNCRBONFEEM-UHFFFAOYSA-N 472.545 5.354 0 40 JKAB COc1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3Cl)[C@@H]2c2ccc3c(c2)OCO3)cc1 3199468 YRNLFQGQUVCRGF-VXKWHMMOSA-N 458.297 5.266 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)NCc1ccccc1Cl 3257886 GPHZWLNQUMNNAN-UHFFFAOYSA-N 452.942 5.135 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NC(c1ccccc1)c1ccccc1 3280872 VFSWKGLFOBFUFB-UHFFFAOYSA-N 480.593 5.584 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](OC(=O)c2ccccc2O)c2ccccc2)sc2c1CCCC2 3342081 XJAPHOXUNPPJPH-QFIPXVFZSA-N 479.554 5.046 0 40 JKAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3345088 INXAZLZLACPEDT-UHFFFAOYSA-N 497.934 5.991 0 40 JKAB Cc1ccccc1-n1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nnc1-c1ccncc1 3357482 BBFGKCSNCJJRQL-UHFFFAOYSA-N 466.566 5.525 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(C)c(C)c1 3864155 KLURAKFRZWRWTE-UMGGQSCQSA-N 455.576 5.202 0 40 JKAB COc1ccc([C@@H]2CC(c3c(C)nc4ccc(Br)cc4c3-c3ccccc3)=NN2)cc1 4425163 RCMSVJZMXZSAGD-QHCPKHFHSA-N 472.386 6.420 0 40 JKAB CC(=O)[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@]3(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@H]1CCC(=O)O 5742639 XPQHBSJTCFLKRX-NJIUISFFSA-N 458.727 7.912 0 40 JKAB COc1ccc(NC(=O)/C=C/c2ccco2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 6144254 UBBBWBKNQBQSJS-WEVVVXLNSA-N 467.330 5.048 0 40 JKAB CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 6162588 WICJWRBIWNRJNW-UHFFFAOYSA-N 468.642 5.215 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]12 6632112 AUYPTYLMTORAHP-FLLYCIPJSA-N 489.615 6.409 0 40 JKAB COc1ccc(Cc2nc3sc4c(c3c(N)c2-c2ccc(OC)c(OC)c2)CCCC4)cc1OC 8400217 BPKDUFCHGPHIJY-UHFFFAOYSA-N 490.625 6.050 0 40 JKAB Cc1ccc(C(=O)CSc2nc(C)cc(SCC(=O)N(c3ccccc3)c3ccccc3)n2)cc1 8446268 PHELDJFGEOUBDL-UHFFFAOYSA-N 499.661 6.525 0 40 JKAB O=C(c1ccccc1)[C@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@@H]2c3ccccc3C=NN21 8665988 MDWKFJXQRZSVAR-MKIMBKOTSA-N 497.554 5.169 0 40 JKAB O=C1N=C(O)[C@]2(Cc3cccc(F)c3N3CC[C@@H](c4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 8695430 AFTPUTHFBRVMRI-BUVJYCSZSA-N 469.516 5.244 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3cc(C)ccc3C)C2)nc2ccccc21 8753018 FFAZTVYYJRTZAM-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3cc(C)ccc3C)c(S(=O)(=O)c3ccccc3)c2N)c(C)c1 8756845 PAXZQDCDNCFKNQ-UHFFFAOYSA-N 490.650 6.371 0 40 JKAB CCc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)c1 8768715 GTIYDCNFNZEPKU-UHFFFAOYSA-N 492.004 5.687 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2ccc(C)c(C)c2)cc1 8829272 JAQYNVVDJBNMGX-AREMUKBSSA-N 460.574 5.660 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)c1 8830993 IIPRUKDNLPUHIU-UHFFFAOYSA-N 459.571 5.478 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc(OCc2ccccc2)cc1 8832224 DVAZQDFKKIPGIB-UHFFFAOYSA-N 452.489 5.699 0 40 JKAB O=C(C1CCCCC1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccccc1 8834329 PGMDYGGBNGVBKR-UHFFFAOYSA-N 467.568 5.310 0 40 JKAB Clc1ccc(-c2cc(C3CCN(Cc4c(Cl)cccc4Cl)CC3)n[nH]2)c(Cl)c1 8855350 RVCWETXTJRCMRA-UHFFFAOYSA-N 455.216 7.070 0 40 JKAB CCCCCN1C(=O)N(c2cccc(Cl)c2)[C@@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C 8926401 TZUYFMTVOMSANI-FQEVSTJZSA-N 479.408 6.454 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N12 9014205 SYPXQUYAKSOJLY-NSBPXKJOSA-N 496.994 5.601 0 40 JKAB CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2cc1OC(=O)c1ccccc1Cl 9075379 WOYXZYDJQUDTDE-UHFFFAOYSA-N 472.928 6.090 0 40 JKAB biogenic Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccc(C(C)(C)C)cc2)cc1 9233449 YJWMYQHSMLXLAP-UHFFFAOYSA-N 474.605 6.410 0 40 JKAB COc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238107 RSFMNIJRRFRJAY-RTWAWAEBSA-N 477.977 5.005 0 40 JKAB COc1ccc(Nc2nnc(SCc3nnc(-c4ccccc4Br)o3)s2)cc1 9283621 UGWMSHMZFSNTOP-UHFFFAOYSA-N 476.381 5.395 0 40 JKAB c1ccc2c(c1)CCC[C@@H]2N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccncc3)=NN12 9292248 XVPXUUXMIRFENY-SVBPBHIXSA-N 450.586 5.495 0 40 JKAB Brc1cc(Br)c2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@@H](c1ccccc1)O2 9300521 LQGHWRQWKKJQQD-FXAWDEMLSA-N 490.220 6.515 0 40 JKAB CCNC(=S)Nc1ccc(C2(c3ccc(NC(=S)NCC)c(C)c3)CCCCC2)cc1C 9373655 CHROFBZLOXGJSV-UHFFFAOYSA-N 468.736 6.166 0 40 JKAB S=C(Nc1ccc(Br)cc1)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1Cl 9391135 XZOFCYCEVNXKHU-LJQANCHMSA-N 481.246 6.359 0 40 JKAB O=C(c1cccc2ccccc12)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CCS(=O)(=O)C1 9409876 YVZCOOLOKOLDHP-OAQYLSRUSA-N 479.985 5.583 0 40 JKAB CCCCCOc1ccc(C(=O)Nc2nc(-c3cccs3)c(C(=O)C(F)(F)F)s2)cc1 9434121 CWBJADDDJXMWNL-UHFFFAOYSA-N 468.522 6.438 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@H](C)C(=O)Nc3ccc(F)c(F)c3F)cccc2c1=O 9459594 ZHNUZBPJDWZTBZ-CQSZACIVSA-N 481.426 5.370 0 40 JKAB CCCCN(CCCC)C(=O)CSc1ncnc2c1sc1nc(C(C)C)c3c(c12)CCCC3 9462739 DSEBRCPXYMJGPB-UHFFFAOYSA-N 484.735 6.763 0 40 JKAB Clc1ccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)c(Cl)c1 9462885 FXGWHVVJVPIDCE-UHFFFAOYSA-N 470.157 6.705 0 40 JKAB COc1cccc([C@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9488093 CAMDVQCTQNUWFV-SFHVURJKSA-N 457.269 5.155 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3Br)n2CC(C)C)cc1 9507595 TZRAKDJPSOAQPS-UHFFFAOYSA-N 489.439 5.411 0 40 JKAB CCCCN(CCCC)C(=O)CSc1nc(-c2ccc(OC)cc2)nc2c1COC(C)(C)C2 9510633 IBHCRAOUBXSQBL-UHFFFAOYSA-N 471.667 5.524 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1)Nc1ncc(Cl)cc1Cl 9590546 JGTLKNQAMSHGJP-UHFFFAOYSA-N 489.428 5.720 0 40 JKAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccnn1Cc1ccncc1 9670676 JJGUMVBSSXDBTN-IBGZPJMESA-N 451.880 5.074 0 40 JKAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1)c1ccccc1F 9694904 XZGNHCZZEBORLX-UHFFFAOYSA-N 496.391 5.198 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c(oc3ccccc32)c1=O 9749423 LCZBBTSJHNUHAB-UHFFFAOYSA-N 471.966 5.336 0 40 JKAB O=C(C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1)N1CCC(Cc2ccccc2)CC1 9805778 BVVLMHJGGFXKPT-UHFFFAOYSA-N 482.668 5.959 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Cl 9892756 MLACMWXBXAKGLV-QGZVFWFLSA-N 473.968 5.760 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3nc4ccccc4s3)ccc2C)c(C)c1 9957244 WFVBELSQGQWONV-UHFFFAOYSA-N 479.627 5.594 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)c4ccc(OCc5ccccc5)cc4)cc3)oc2cc1C 10120339 BFMZOHMARCUDEO-UHFFFAOYSA-N 462.549 6.621 0 40 JKAB COc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(Cl)c3s2)c1OC 10187702 JRUAZAZTXZRXGV-UHFFFAOYSA-N 453.951 5.517 0 40 JKAB COc1ccc(NCc2cc3ccc(C)cc3n(CC(=O)Nc3ccccc3Cl)c2=O)cc1OC 10273905 MNICESDGYYICAY-UHFFFAOYSA-N 491.975 5.231 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F 11196862 IGQDZIGUJSFTGX-UHFFFAOYSA-N 488.922 6.337 0 40 JKAB COc1ccc(-c2nc(N3CCCCC3)c3sc(=S)n(-c4ccccc4)c3n2)cc1OC 12371369 PJKVIWVEPBAGTA-UHFFFAOYSA-N 464.616 5.886 0 40 JKAB CCCCc1nc2cc(NC(=O)c3cccc(Cl)c3)c(C)nc2n1Cc1ccc(Cl)cc1 12484835 AXMLYBSDCZXXGN-UHFFFAOYSA-N 467.400 6.690 0 40 JKAB O=C(CCCSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)c1ccc(F)cc1 12566440 ZRXLVJICGOFJCT-UHFFFAOYSA-N 472.507 6.998 0 40 JKAB Cc1cc2oc(=O)cc(COC(=O)[C@@H](NC(=O)Cc3cccc4ccccc34)C(C)C)c2cc1Cl 12569658 ULNNAWDUNDRIMV-MHZLTWQESA-N 491.971 5.335 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4n3CCc3ccccc3)n2)cc1C 12604676 JVWODLMXGRQBQP-UHFFFAOYSA-N 498.677 6.750 0 40 JKAB COc1cc(CN[C@H](c2ccc3c(c2)OCCO3)C(C)C)ccc1OCc1csc(C)n1 12691061 JWAHACDTHZEMPQ-VWLOTQADSA-N 454.592 5.297 0 40 JKAB CCc1cc2c(=O)n(CCC(C)C)c(S[C@H](C(=O)NC3CC3)c3ccccc3)nc2s1 12757897 BUOCIBQCPZVHHI-FQEVSTJZSA-N 455.649 5.179 0 40 JKAB CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1 12770271 UFOKOHSIASTWPS-AREMUKBSSA-N 498.689 5.083 0 40 JKAB CSc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccoc2C)n1Cc1ccccc1 12787646 GUQNYTUQJGBFMY-QGZVFWFLSA-N 464.616 5.736 0 40 JKAB O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1ccc(Oc2ccccc2)cc1 12796657 MDSLBVCPANYAIX-UHFFFAOYSA-N 452.510 5.426 0 40 JKAB Cc1c(CCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 12865853 OSNVCLZPZVHEDO-JRPXNJEYSA-N 485.580 5.601 0 40 JKAB biogenic Cn1c(Sc2nc(CN3CCCCC3)nc3scc(-c4ccccc4)c23)nnc1-c1ccco1 12918140 XTBIKBMZZYHATQ-UHFFFAOYSA-N 488.642 5.884 0 40 JKAB COc1ccc(C2=C(Sc3c(Cl)cccc3Cl)c3ccc(OC)cc3S2=O)cc1 12952365 WWRXLIORBSGYLB-UHFFFAOYSA-N 463.407 6.750 0 40 JKAB CCCCOc1ccc(/C=C/C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1OC 13096026 ZNUDLOMXEWDDFZ-MHWRWJLKSA-N 460.578 5.511 0 40 JKAB Cc1sc2nc([C@H](C)OC(=O)c3c4c(nc5ccccc35)/C(=C/c3ccco3)CC4)[nH]c(=O)c2c1C 13098469 ZRUFYLBJWZHBGN-XOAFGZPJSA-N 497.576 6.147 0 40 JKAB Cc1ccccc1N1CCN([C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)CC1 13098818 GTRWWINQHFALNC-DEOSSOPVSA-N 487.953 6.169 0 40 JKAB COc1ccc(CN(C)C(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(OC)c1 13098999 SKBDRRMKEBWPIZ-UHFFFAOYSA-N 455.938 5.217 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1ccc2ccccc2c1 13100791 VTIXEQPSYRJWMN-UHFFFAOYSA-N 484.643 5.144 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1Cl)N(Cc1ccccc1)C(=O)Cc1cccs1 13497737 PYICALFQOUOFGX-RUZDIDTESA-N 467.034 5.773 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13498235 KGHUMOFGFHLHQI-HHHXNRCGSA-N 489.641 5.391 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c(OC)c1 13498327 SDTQKYLYKSVJBP-HHHXNRCGSA-N 492.641 5.450 0 40 JKAB Cc1sc(NC(=O)CCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)nc1-c1ccccc1 13574967 KRXYTGQESNHEHP-UHFFFAOYSA-N 484.577 5.930 0 40 JKAB Cc1ccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCCCCC1 13648700 SDQPVPOCZILCBF-HXUWFJFHSA-N 456.652 5.348 0 40 JKAB COc1ccc(-n2nc(C)c3c2NC(=O)C[C@@H]3c2cccc(OC)c2OCc2cccc(F)c2)cc1 13655081 VHIXNYYKTRAGNG-HSZRJFAPSA-N 487.531 5.390 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2F)cc1 13670803 SYAJZDPNQNEERF-HXUWFJFHSA-N 482.621 5.504 0 40 JKAB Cc1ccc([C@@H](NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c2cccs2)cc1 14124276 NCFNZWBMMYRFPW-JOCHJYFZSA-N 461.616 5.043 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccc(Cl)c(Cl)c2)cc1 14155185 VPHSGZCYHVAPBV-UHFFFAOYSA-N 485.339 5.414 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1ccc(I)cc1 14217367 FXZOFICCHPVKSH-UHFFFAOYSA-N 452.679 5.171 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)c1 14269218 CVNGXRBNJZHKHV-UHFFFAOYSA-N 472.566 5.684 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc2)cc1 15439063 LVYCZZZWTHAZIW-UHFFFAOYSA-N 477.007 5.021 0 40 JKAB FC(F)(F)c1ccc(CN2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 15675540 WPFKVXQNJFTYEU-IBGZPJMESA-N 493.411 5.797 0 40 JKAB biogenic,in-vitro Cc1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cc1S(=O)(=O)Nc1cccc(Cl)c1 15981214 SZYZLBNGIUVFRN-UHFFFAOYSA-N 483.804 5.937 0 40 JKAB O=C(N[C@H](OC[C@@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1ccccc1Br 16041294 NHOWDDFUHDJVCH-QANKJYHBSA-N 498.676 5.156 0 40 JKAB biogenic Cc1ccc(C(=O)Nc2s/c(=N/c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)cc1 16736388 ZVSVLJIQKFNDFK-QVIHXGFCSA-N 461.590 6.999 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)cc1Cl 17120670 MAIXLGBEMOGCNE-UHFFFAOYSA-N 491.979 6.247 0 40 JKAB Cc1cc(C)c(N2CCN(C[C@@H](O)COc3ccc4cc(Br)ccc4c3)CC2)c(C)c1 19879918 WEXJNGPKUPZYFX-XMMPIXPASA-N 483.450 5.089 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)C(c4ccccc4)c4ccccc4)cc3)nc2c1 20342416 VIOBPSPWSCWIQH-OAQYLSRUSA-N 460.577 7.779 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N[C@H]2CCCC[C@@H]2C)c2ccccc23)cc1 20355965 ICCBTPDZCPLOEC-UWJYYQICSA-N 463.607 5.224 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCCC4=CCCCC4)cc3c2)cc1C 20447962 ZQDQGEUHYSFUBF-UHFFFAOYSA-N 498.670 5.664 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4cccc(Br)c4)cc3n2)cc1Cl 20610720 KERGHBJLJAYPCU-UHFFFAOYSA-N 457.715 5.097 0 40 JKAB CCOc1cccc2cc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCN(C)C4)oc12 20886040 JEARLQWPDQPIEG-UHFFFAOYSA-N 489.622 6.410 0 40 JKAB CCOc1cc(CNC2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl 22074261 RBFPFDOJEAFRKH-UHFFFAOYSA-N 473.238 6.766 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N(Cc1nc(-c2ccc(C)cc2)no1)C1CCCCC1 22256614 DEWHIQZPEGPTGZ-UHFFFAOYSA-N 475.998 5.231 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 22429116 LFGNTAPKDHYDLB-MUUNZHRXSA-N 488.584 5.235 0 40 JKAB O=C1COc2ccc(C(=O)COC(=O)c3c4c(nc5ccccc35)/C(=C/c3cccs3)CC4)cc2N1 23054929 DMNMLEFJPDEXCM-SFQUDFHCSA-N 496.544 5.154 0 40 JKAB CC(C)c1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2 25157391 CDLOPRZGEUNEMU-UHFFFAOYSA-N 493.607 5.712 0 40 JKAB aggregator Cc1cc(C)cc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)c1 28209084 YPXNIHGYFRSXGS-UHFFFAOYSA-N 468.575 5.735 0 40 JKAB COc1cccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)c1 28209120 ZKXCQCYHCQFLSO-UHFFFAOYSA-N 470.547 5.126 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3ccc(C)cc3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209268 GBIYQEJCFCOPEH-UHFFFAOYSA-N 492.666 6.684 0 40 JKAB Cc1coc2cc3oc(=O)c(CCC(=O)N4CCN(c5cccc(Cl)c5)CC4)c(C)c3cc12 30819475 FAYYDYZIIGUXEA-UHFFFAOYSA-N 464.949 5.091 0 40 JKAB CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c2ccccc21 32664070 NMMAQVNEQSMTKS-LTGZKZEYSA-N 486.369 5.445 0 40 JKAB CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2cccc(F)c2)c1 32768066 IPHSZYBFDCWQHO-UHFFFAOYSA-N 479.515 5.496 0 40 JKAB CCN(CC)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3ccccc3F)nc2c1 33077905 SPYLMLVZWQBFEK-UHFFFAOYSA-N 479.552 5.438 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OC(C)C 33654809 FCKDDRXYBSUGLJ-VCHYOVAHSA-N 479.938 5.142 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)o1 33714813 ZSWQCJWTLLHCHN-UHFFFAOYSA-N 457.640 5.852 0 40 JKAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3Cl)c(=O)c21)Nc1ccc(Cl)cc1 35399741 HLZRUHZBELBMKK-UHFFFAOYSA-N 477.351 5.345 0 40 JKAB CC(=O)c1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)cc1 35400146 TWHWVOPQGXRPGN-UHFFFAOYSA-N 498.970 5.203 0 40 JKAB CC(C)CSc1ncc(-c2ccc(Br)cc2)n1-c1cccc(C(F)(F)F)c1 44087875 PRSQYNGEIREBFR-UHFFFAOYSA-N 455.343 7.069 0 40 JKAB COC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccc(OC)c(OC)c1 49593455 RKSRWFGMBSJBGD-LOSJGSFVSA-N 497.389 5.155 0 40 JKAB Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3ccccc3Cl)c(=O)c12 67260448 ILYOHMQSTIDIGO-UHFFFAOYSA-N 469.353 5.839 0 40 JKAB O=C(CSc1nnc(NC(=O)c2nc3ccccc3s2)s1)Nc1ccccc1C(F)(F)F 70635054 MHNQSMOOESAJAF-UHFFFAOYSA-N 495.533 5.150 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nccn2nc(-c3ccc(C)c(C)c3)cc12 72328555 PCSULGYZCPIJON-UHFFFAOYSA-N 466.994 5.714 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccc(Cl)cc2)c1 72329977 WGCSFIUWIGREOZ-UHFFFAOYSA-N 492.044 6.907 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc(-c5cccs5)n[nH]4)cc3)sc2c1 89665747 IQGXAXGFDCOIFG-UHFFFAOYSA-N 463.613 5.849 0 40 JKAB CN(C)c1ccc(/C=C2/CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)O)cc1[N+](=O)[O-] 96767019 PDNQZEKBIARJGB-STZFKDTASA-N 494.551 5.464 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(O)=C2[C@H]1c1ccc(OC)cc1 100429387 BBQVFDXBFYEXJW-IIMAJNMQSA-N 482.580 6.664 0 40 JKAB O=C1C=C/C(=N\Nc2c(Br)cc(Br)cc2Br)c2ccccc21 101055489 PPUQZEYXRWAEGM-XSFVSMFZSA-N 484.973 5.543 0 40 JKAB CCCCOc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)CC)[C@@H](c4ccccc4)C3=C(O)C2)cc1 103137920 YWYQOCWZFKIAFN-QNLPTKCRSA-N 494.635 7.826 0 40 JKAB Cc1csc(C2=C(O)CN(C[C@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@H]34)C2=N)n1 103505121 DJRKITNSJBJXKM-UIUQJESISA-N 463.691 6.847 0 40 JKAB Brc1cccc(C(c2ccccc2)(c2ccccc2)C(c2ccccc2)c2ccccc2)c1 104339756 XPVXIKQDPOEGGC-UHFFFAOYSA-N 489.456 8.616 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 107747393 USPRIJPBFIHDGM-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB CCOC(=O)C[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@@]21C 118932362 INFQREUNTJIMCH-RXXPMDDYSA-N 460.655 5.545 0 40 JKAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCc3ccc(C(F)(F)F)cc3)c2c1 215698022 ZITDHKNPEHODFW-CFRMEGHHSA-N 493.485 5.283 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 222400438 BNCJZQIJNQWAKH-NDEPHWFRSA-N 456.630 5.849 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 222556460 FFWDMMNHHVYTCZ-QHCPKHFHSA-N 461.071 5.522 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC(C)(C)C 222986387 XBDACQBJBXKXPH-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223179942 CZMBGDMYGDHPOM-SFHVURJKSA-N 465.421 5.323 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 223180987 MIFGOAWFIZGHMY-JOCHJYFZSA-N 461.071 5.604 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223316716 NYSFEQQWVVMVFM-NRFANRHFSA-N 481.489 5.949 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223387949 MHDQVKKXSPCKHT-XMMPIXPASA-N 471.085 6.292 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223498142 WEMZZSQRJHMXRQ-DEOSSOPVSA-N 487.402 5.451 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NC(C)(C)C)cc1 223529439 MRIQUVCJSXNAGZ-JOCHJYFZSA-N 479.448 5.657 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(CC)cc1Br 223594957 RDRCDCZCHRPQIW-QFIPXVFZSA-N 489.454 5.114 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 223777226 KDWBKKGKXYUEML-DQEYMECFSA-N 476.001 6.489 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 223829496 OUXPFKKWORJCPV-JWQCQUIFSA-N 484.581 5.146 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 223988505 UDDAEKUEWPCUJS-RPBOFIJWSA-N 486.622 5.961 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1ccc(Sc2ccc(Cl)cc2)nc1 223989494 OVKSWRIPHOQSBE-UHFFFAOYSA-N 488.509 7.338 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 224226662 UVFIILZKCHLLHC-VWLOTQADSA-N 471.041 5.674 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 224345338 IHFGCJPPZKVBCU-RPBOFIJWSA-N 468.582 5.310 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224506613 CKXRXRNQMHWUNJ-QFIPXVFZSA-N 465.421 5.439 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1 224624066 QFVYWHLJJXXPAW-DNQXCXABSA-N 471.538 5.011 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224642137 XQEJFYIOYQPBBC-MUUNZHRXSA-N 486.656 5.409 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1Br 224693990 KFNQKWCFULDORH-IBGZPJMESA-N 489.454 5.203 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224727914 BXSBWFGRDCPDIG-HXUWFJFHSA-N 499.493 5.981 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 224788681 VIFYJLNYUJZQTP-INIZCTEOSA-N 465.396 5.541 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 224867323 MBBGRUABGGKJHM-XMMPIXPASA-N 493.475 6.040 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)c1c(F)cccc1F 224889409 HZBMIHTVPBARAZ-UHFFFAOYSA-N 492.547 5.435 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 224938244 KMASGFKKTSFSPX-HXUWFJFHSA-N 497.466 6.459 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3ccccc3-c3ncc(-c4ccc(Cl)cc4)o3)CC2)c1C 224966301 JLVRQFROEXIRQH-UHFFFAOYSA-N 471.988 6.241 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)c1 225069993 NXOVKMIDBYJJIL-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 225182840 NQQIAPBCOJLEGL-XMMPIXPASA-N 457.014 5.147 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 225214074 YZORWBRHYCNPEB-HOTGVXAUSA-N 468.997 5.183 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 225272832 XMIWYCABDDVSGU-QZTJIDSGSA-N 481.489 5.949 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1C1CC1 225364627 VTWKGYXOQSOWCX-KAYWLYCHSA-N 472.658 6.333 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225549925 WCQNRSKLDRYVHK-BKMJKUGQSA-N 499.655 5.611 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 225611743 IRQYDDYAYDDXBD-SFHVURJKSA-N 471.428 6.021 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 225617860 MGAIWWHKCSIMQR-VWLOTQADSA-N 481.061 5.268 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)c1 225664684 BLBLNJDDVAVNDR-MRXNPFEDSA-N 483.461 5.177 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 225669495 UPHRZXQHSIJDMO-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2(c3ccccc3)CCCC2)cc1OC 225847090 VBBFWRLQSCJIQL-UHFFFAOYSA-N 472.585 5.127 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(Oc4ccccc4)n3)CCCC2)cc1 225979140 TXHVWSPZNYZVSD-UHFFFAOYSA-N 456.974 5.860 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21 257228083 FSFSJDTUUKOWOV-NBIZIQIUSA-N 457.611 5.993 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2)C1 257262040 LJTUJBLUTKWDNC-JWQCQUIFSA-N 484.518 5.090 0 40 JKAB COc1cccc(-c2cc(-c3ccc(F)cc3OCC(=O)O)nn2-c2ccc(Cl)cc2)c1OC 257299425 RQAHCTZKJAHNJS-UHFFFAOYSA-N 482.895 5.479 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@H]1c1cccc(Cc2ccccc2F)n1 257312837 UPTUEGGSKOMNDW-VWLOTQADSA-N 454.505 5.371 0 40 JKAB Cc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 260707620 AHBITNGJDPZDJS-KRWDZBQOSA-N 458.075 5.473 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCc1cccc2ccccc12 408559990 XODDDBSZTMZMMD-UHFFFAOYSA-N 496.832 7.846 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc(Br)c1OC 408620291 LQEFIDROVKNGHR-UHFFFAOYSA-N 456.336 6.209 0 40 JKAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(C)c2)c(OC)cc1Cl 408623092 OVTBGBFIPXYAQX-UHFFFAOYSA-N 495.384 5.372 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccccc2OCc2ccccc2)C(=O)O)n[nH]1 408632153 OCCXLGFHFAFMAF-XKZIYDEJSA-N 493.972 5.931 0 40 JKAB CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)CC1=O 408642058 NLINNCDJSGVYKL-HSZRJFAPSA-N 456.586 6.212 0 40 JKAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1 408648288 WXQJVKYHPMCNGT-UHFFFAOYSA-N 482.920 5.042 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2C1=O 408662870 NYMQLAQQVUPJLD-AWEZNQCLSA-N 497.334 5.146 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1C 408663201 GZFCWAMKOVFFCE-WSUBETFTSA-N 465.590 5.717 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccc(Br)cc1 408663946 IEUSWQVHAFJEDA-UHFFFAOYSA-N 488.165 5.047 0 40 JKAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 408675837 LCBDBQJHAPOYPN-UHFFFAOYSA-N 458.561 6.326 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4cccc(C)c4C)cc3)C(=O)[C@@H]2C1 408684010 ODDAASNFEOUDJQ-ILBGXUMGSA-N 480.564 6.194 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 408706058 UIBXUUZGFIKGQX-UHFFFAOYSA-N 472.994 5.555 0 40 JKAB COc1ccccc1C(=O)N=c1nc[nH]c2oc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)c12 408974283 DUULFUHDWCWQQA-UHFFFAOYSA-N 497.554 6.907 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OCc2ccccc2)cc1C 409003972 WBRWXEXEORLSLQ-DEOSSOPVSA-N 493.401 5.768 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(Cl)cc1 409020424 PCUZQFOFMYRKST-UHFFFAOYSA-N 497.831 5.519 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2F)C1=O 409062101 NNYADQQJACZCDG-ZDLGFXPLSA-N 450.329 5.612 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)Cc2ccccc2F)cc1 409062126 OEQFVJNKRIITHG-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB COc1ccc(NCc2cc(Br)ccc2OCc2ccc(Br)cc2)cc1 409111735 BWGFMJGJWUWZFI-UHFFFAOYSA-N 477.196 6.411 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409120106 YBLCZIZUBLKEIZ-UHFFFAOYSA-N 471.022 5.607 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1Cl 409140030 HJNAWHPISNRSKL-HSZRJFAPSA-N 485.964 5.873 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1 409167850 OGLUQOYVLBFIMS-WLRTZDKTSA-N 461.370 5.755 0 40 JKAB Cc1ccc(OCc2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1 409173472 NSPKDDKFGZHRCD-NDEPHWFRSA-N 470.952 7.008 0 40 JKAB CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)N2NC=NC2=N1 409176622 SSOZDLBLYVFCRG-JOCHJYFZSA-N 487.387 5.449 0 40 JKAB COc1c(Cl)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409190765 QQDMHOHMSJSNHA-RIYZIHGNSA-N 459.148 6.005 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)Nc1cccc(Cl)c1Cl 409254281 WUQBXXODTJITBO-UHFFFAOYSA-N 499.803 5.143 0 40 JKAB CC(C)(C)c1ccc(OCCOc2ccccc2-c2nc(O)c3c4c(sc3n2)CCCC4)cc1 409269107 FGPXGWNPGGNQHW-UHFFFAOYSA-N 474.626 6.698 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3Sc3ccccc3)cc2)cc1 409300748 ASHXQWALIAWHKI-UHFFFAOYSA-N 488.634 6.224 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)/C(=C/c1ccccc1Cl)c1ccccc1 409320412 ARJDSDWOWYKJDF-HAVVHWLPSA-N 460.360 7.965 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@@H](c2ccc(Br)cc2)N1c1ccccc1 409347831 NMQHNFVDNUNNNY-AREMUKBSSA-N 469.382 6.815 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1Cl 409409288 GVVOVFCJTJBIBM-UHFFFAOYSA-N 479.385 5.672 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)Nc1ccc(Br)cc1)CC2 515385677 FQGZVOJYYSZGFP-OAQYLSRUSA-N 473.392 5.707 0 40 JKAB COc1ccccc1Cn1nc(-c2c(C)cc(C(C)C)cc2OCC(=O)O)cc1-c1cccc(F)c1 585264511 FLCNYZJSPOJFDQ-UHFFFAOYSA-N 488.559 6.308 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2Cl)CO[C@H]1c1cccc(OCC(=O)N2C[C@@H](C)C[C@H](C)C2)c1 585293802 AJQMTNRNDYEVTO-WSNHOLPOSA-N 484.080 6.741 0 40 JKAB C[C@H](CCC(=O)Nc1ccccc1)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 1889041890 PDSXWZASFPIWEW-VJNUAZRWSA-N 483.693 5.003 0 40 JKAB COc1cccc(CC(=O)N2CCCCCCCCN(C(=O)Cc3ccccc3)Cc3ccccc32)c1 2037884853 ALFUIZATQPXFPB-UHFFFAOYSA-N 498.667 6.196 0 40 JKAB O=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)CC1(O)CCCCC1)CC2 2037892270 RQIIQPGJYUUVKJ-UHFFFAOYSA-N 491.072 5.107 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 673898 ZYUFLMCNBZJGQD-DOTOQJQBSA-N 455.267 6.103 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)c4cc(I)ccc4Cl)cc3n2)cc1 828086 RJQHYIVGLRNCIW-UHFFFAOYSA-N 488.716 5.239 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 865711 MYROBHIBQCDNCN-SWLSCSKDSA-N 471.302 5.620 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(Cc1cccs1)C(=O)[C@@H]1COc2ccccc2O1 931022 YYHBYYWLKURTEM-LADGPHEKSA-N 496.654 5.168 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)c1ccccn1)c1cccc(Cl)c1 1339001 RILZPZXYGOLOCG-JOCHJYFZSA-N 453.995 5.634 0 40 JKAB COc1ccc(C)cc1N(C(=O)Cc1ccsc1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 1364925 PSZVMPVHAXFAEK-MHZLTWQESA-N 494.632 5.970 0 40 JKAB ClC(c1ccccc1)(c1ccccc1)C1CCC(C(Cl)(c2ccccc2)c2ccccc2)CC1 1661390 AMFNBRPNKDVFDH-UHFFFAOYSA-N 485.498 9.158 0 40 JKAB CC(=O)N(CC[C@H](c1ccccc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC(C)C)cc1 1767565 RGXVYVSETGBHRY-SSEXGKCCSA-N 459.630 6.832 0 40 JKAB biogenic COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 1771638 HMPGCYBCXNQPFW-XHLNEMQHSA-N 476.576 5.695 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)ccc1Cl 1790956 WZQCPAZSDNMKEB-QHHAFSJGSA-N 452.643 5.861 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(C(C)C)cc4)c3)nc2c1 1865133 IKLHBDQUAGXPNK-UCSSQIFYSA-N 473.016 8.437 0 40 JKAB CC1(C)c2ccccc2N(Cc2ccc(Cl)cc2Cl)[C@]12C=Nc1c(ccc3ccccc13)O2 2066537 NWPZPPMGDVGMSC-NDEPHWFRSA-N 473.403 7.936 0 40 JKAB COc1ccc2c(COc3ccc4c(=O)c(-c5ccc(Cl)cc5)c(C)oc4c3)cc(=O)oc2c1 2091526 YPCSVFCKWLGBEY-UHFFFAOYSA-N 474.896 6.116 0 40 JKAB biogenic CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4ccccc4C)c23)CO1 2231641 RRJNKOBMQYGAOW-JOCHJYFZSA-N 459.662 5.694 0 40 JKAB CC(C)CO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(Cl)cc1Cl 2386973 QGEZTGDYEZESMN-ZOYWYXQUSA-N 491.399 7.446 0 40 JKAB CCOC(=O)c1ccc(Oc2coc3cc(OCc4cccc5ccccc45)ccc3c2=O)cc1 2395801 AMAVTJSVUDDKLP-UHFFFAOYSA-N 466.489 6.494 0 40 JKAB biogenic CC(C)OCCCn1c(N)c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc21 2399628 AZYZMLLJOFXAHC-UHFFFAOYSA-N 493.416 5.121 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(Br)c2)N1Cc1ccco1 2425278 HPCGCODQABVJKV-LJQANCHMSA-N 470.706 5.547 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2444737 AVRAQJQLISIDKN-UHFFFAOYSA-N 498.696 7.196 0 40 JKAB CSc1nc(NCCCN(C)C)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 2453968 XMRBBYOPQXRUFM-UHFFFAOYSA-N 473.712 5.375 0 40 JKAB Cc1ccc(Sc2ccc(NC(=O)CSc3ccc(Br)cc3C)cc2)c(C)c1 2626728 ILMWJYYEONBSAI-UHFFFAOYSA-N 472.473 7.256 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)c1C 2626938 PHVZGZGMAPAGKV-UHFFFAOYSA-N 466.513 5.335 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(Cl)cc4)n2)Cc2ccccc2O3)cc1 2693267 MTTDKVYXIFHHRU-UHFFFAOYSA-N 489.984 6.233 0 40 JKAB Fc1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3ncnn32)cc1Br 2915982 AGMNYTBVVXNVSK-JKSUJKDBSA-N 452.125 5.089 0 40 JKAB CCOc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(OC)c(OC)c2)C[C@@H]3C(F)(F)F)cc1 3012569 FXXRBNOLSAZLGC-GHTZIAJQSA-N 490.482 5.212 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2ccc(I)cc2)c2ccccc2)c1 3253917 SAAPFJPPSYGHHB-NRFANRHFSA-N 485.321 5.445 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2ccc3oc4ccccc4c3c2)ccc1Cl 3286178 AQEQKDRPQCZLEB-UHFFFAOYSA-N 491.952 6.284 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1 3291082 DYCLYEPUZMDLEP-UHFFFAOYSA-N 479.556 5.463 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2)n1-c1ccc(C)cc1 3293928 JWEIHGLNJICUPW-QGZVFWFLSA-N 479.005 6.024 0 40 JKAB Cc1c(Cc2ccccc2)sc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1C(N)=O 3354690 YCGYTTUJDAMUSZ-CYBMUJFWSA-N 463.386 5.459 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1C 3412653 FWKWMJINTJUMEE-VAWYXSNFSA-N 473.554 5.188 0 40 JKAB O=C(CSc1ccc2c3c(cccc13)CC2)Nc1nn2cc(-c3ccc(Cl)cc3)nc2s1 3476564 UWBUVTFTYGQKJD-UHFFFAOYSA-N 477.014 6.094 0 40 JKAB COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(/C=C/c3ccc(Cl)cc3)c(=O)n1C2 5398379 POPXNFCOJQQOAA-NTPJFSOPSA-N 475.976 5.332 0 40 JKAB biogenic,in-vitro CCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1cn(C[C@@H](O)CN(C)C)c2ccccc12 8431276 FLUSFFKCRTWZJX-DEOSSOPVSA-N 484.640 5.950 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CN3CCC[C@@H]3c3ccc(OC)cc3OC)cs2)cc1 8723526 PSACZYADCLHUJZ-XMMPIXPASA-N 465.619 5.744 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1 8832109 XGERSWMPGXXRQZ-UHFFFAOYSA-N 473.326 6.671 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)cc1 8868973 ZBDWOOFPQCJGRL-UHFFFAOYSA-N 451.478 5.948 0 40 JKAB Clc1ccc(CSCc2cc(Sc3ccc(Cl)cc3)nc(-c3ccccc3)n2)cc1 8888085 QQHYUKXXNZTILZ-UHFFFAOYSA-N 469.462 8.035 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)c1 8922404 ZBIZZFTUGVAMOZ-UHFFFAOYSA-N 466.335 6.084 0 40 JKAB Cc1ccc(C(=O)Oc2ccc([C@@H]3N=C(O)c4c(sc5c4CCN(C(C)C)C5)N3)cc2)cc1 8923485 GJMLPEOIEVGGIN-HSZRJFAPSA-N 461.587 5.471 0 40 JKAB C[C@@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 8944009 JMYLPUHYKCHJTQ-SECBINFHSA-N 493.960 6.594 0 40 JKAB Cc1nnc(SCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)n1C1CCCCC1 9056125 HSKVOYQCEKRNOP-SFHVURJKSA-N 477.634 5.314 0 40 JKAB C[C@H](c1nnc(SCC(=O)N2CCC[C@@H]3CCCC[C@@H]32)n1-c1ccc(F)cc1)N1CCCCC1 9155342 SWDRYKIBCUYQLM-QTEQDKRBSA-N 485.673 5.227 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C(c1ccccc1)c1ccccc1 9356272 MITSROGSDJLCOR-UHFFFAOYSA-N 462.578 5.875 0 40 JKAB CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)o2)cc1 9414097 SWZXACCWIIYZTR-UHFFFAOYSA-N 469.291 5.692 0 40 JKAB COc1ccc(/C=C/C(=O)NCCSc2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)cc1OC 9416569 YWZXINHSTNYGAF-RIYZIHGNSA-N 493.028 6.427 0 40 JKAB CCOc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccc(OC)c(OC)c2)cc1 9427550 MZHSJKHWPPJGSH-UHFFFAOYSA-N 472.541 5.099 0 40 JKAB CCc1ccc([C@@H]2CC(c3ccco3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 9427836 MVHWILMEBCOWDH-SANMLTNESA-N 478.983 7.461 0 40 JKAB COc1ccccc1-c1c(C)nc(N)nc1-c1ccc(OCc2ccc(Br)cc2)cc1O 9430296 QDZHSPJSVBPQMM-UHFFFAOYSA-N 492.373 5.757 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9487947 DHCDRLXKXMIVLR-LJQANCHMSA-N 471.296 5.545 0 40 JKAB COc1ccc(-c2cn(-c3ccc(F)cc3)c(SCC(=O)Nc3ccc(F)cc3F)n2)cc1OC 9512858 MIFPVCHQCUZFHE-UHFFFAOYSA-N 499.514 5.705 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCC3)N=C2c2ccc(Cl)c(Cl)c2)cc1 9599282 KEMAOYIEZPSQJL-UHFFFAOYSA-N 462.402 5.845 0 40 JKAB C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc(OC(F)(F)F)cc1 9613432 SAXPTUKHBPVOJM-MRXNPFEDSA-N 482.462 5.065 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2c(oc3ccccc32)c1=O 9749552 VODRAQWRHZBDCA-UHFFFAOYSA-N 455.967 5.635 0 40 JKAB CC1(C)C[C@H](NC(=O)Nc2c(F)cccc2F)C[C@](C)(CNC(=O)Nc2c(F)cccc2F)C1 9750753 DNYSGAWWLZNQNT-BSEYFRJRSA-N 480.506 5.771 0 40 JKAB CC/C(=C\C=C\[C@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@H]1O[C@@H]([C@@H](C)C(=O)O)CC[C@H]1C 9779016 HSZFOQSMGNAIJM-WKGKNAFASA-N 465.634 6.213 0 40 JKAB O=C(CC1(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CCCC1)Nc1ccc(Cl)cc1 9846829 IWTBIUNFFLUJDQ-UHFFFAOYSA-N 457.977 5.107 0 40 JKAB COc1cccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c1 10328114 IHHKHPJKWSJVIS-UHFFFAOYSA-N 479.385 5.221 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)c4cc(OC)c(OC)c(OC)c4)n3)oc12 10749482 KXEPTWQFGODGTB-UHFFFAOYSA-N 454.504 5.233 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)no2)cc1 11915129 MGDKHBJSEPQSOG-UHFFFAOYSA-N 491.569 5.456 0 40 JKAB Cc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2nc3ccccc3s2)cc1 12276369 KZTBAKLISDGHMH-UHFFFAOYSA-N 462.600 5.600 0 40 JKAB CCc1ccc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12485078 MFGWFGRHTJKOEB-RUZDIDTESA-N 475.658 6.159 0 40 JKAB O=C1NC(c2ccccc2)=C(c2ccc3ccccc3n2)[C@H](c2cccc(Oc3ccccc3)c2)N1 12560400 KSGRVEQSLSGRDA-PMERELPUSA-N 469.544 6.950 0 40 JKAB O=C(COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)Nc1ncc(C(F)(F)F)cc1Cl 12653596 BKCCRCWLVXPKHY-NYRSABAFSA-N 492.925 5.774 0 40 JKAB COc1cc(CN[C@@H](c2ccc3c(c2)OCCO3)C(C)C)ccc1OCc1csc(C)n1 12691068 JWAHACDTHZEMPQ-RUZDIDTESA-N 454.592 5.297 0 40 JKAB CCCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C)cc3)N2C1=O 12882380 STXPNQMMGSOLHX-AHKZPQOWSA-N 492.579 5.099 0 40 JKAB biogenic CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 12936844 VOOVDHQSGCBLIR-UHFFFAOYSA-N 471.262 5.983 0 40 JKAB O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NCc1ccc(C(=O)N2CCCC2)cc1 13001273 HLBCGLHKIBZMDD-UHFFFAOYSA-N 499.014 5.288 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CC(c1ccccc1)c1ccccc1 13129251 OURIKNRTQJBUIF-UHFFFAOYSA-N 492.641 5.421 0 40 JKAB Cc1cccc(C)c1NC(=O)CNc1nc(CN2CCCCC2)nc2sc3c(c12)CCCC3 13134945 LDQSTLOMHHZEJQ-UHFFFAOYSA-N 463.651 5.223 0 40 JKAB C[C@@H]1CSC(N(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)c2ccc(Cl)cc2)=N1 13149960 XOUQMUJUXYELDY-GFCCVEGCSA-N 452.889 5.233 0 40 JKAB COc1cccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13496694 JQUSCHDGRJOTTF-LJAQVGFWSA-N 499.586 5.691 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccs3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13499027 CUKMLLIUJAHVFM-VWLOTQADSA-N 490.677 5.708 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13499297 XOFXBZRIXINQFA-RUZDIDTESA-N 462.642 5.614 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500705 CIQDJZMVWGDMNB-VWLOTQADSA-N 472.637 5.430 0 40 JKAB COc1ccc(/N=c2\cc(-c3ccc(OC)cc3)oc3ccc(OC(=O)c4ccncc4)cc23)cc1 13609497 KCHINMYJPCDKHZ-GKPLWNPISA-N 478.504 5.964 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(C(C)C)cc2)s1 13757834 IJYVBGJAZHJRLN-URXFXBBRSA-N 467.432 7.185 0 40 JKAB Cc1cc(C)nc(O[C@H](C(=O)O)C(SCc2ccccc2)(c2ccccc2)c2ccccc2)n1 13940005 KQAAWCWFVLUBPF-RUZDIDTESA-N 470.594 5.803 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(F)cc4)cc3n2)c(C)c1 14275854 DZPZRHQYRHFMPR-UHFFFAOYSA-N 490.608 5.149 0 40 JKAB C[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 14412819 CMOXOLZLXOCPAU-OAHLLOKOSA-N 479.385 5.579 0 40 JKAB O=C(Cc1cnn(-c2ccccc2)c1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 14847988 YMZSEBLXQSFXNX-UHFFFAOYSA-N 464.447 5.325 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 14857115 HKLCWUBGMQNPHO-UHFFFAOYSA-N 488.485 5.010 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1 15911094 BXSOTZACPZCJFG-UHFFFAOYSA-N 460.603 6.089 0 40 JKAB O=C(Nc1nonc1-c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl)c1ccccc1 16476773 AQKIFVSGUFMRNN-UHFFFAOYSA-N 464.312 5.694 0 40 JKAB COc1ccc(NC(=O)CN(C(=O)C[C@H]2[C@@H](c3c(C)[nH]c4ccccc34)C2(C)C)C2CC2)cc1 16949569 YIXLNTMNASUWAB-CUNXSJBXSA-N 459.590 5.244 0 40 JKAB Cc1ccc(-c2nnc([C@H](C)Sc3nnc(-c4cccnc4)n3-c3ccccc3C)o2)cc1 17542162 QWKGTIBVICUGOR-SFHVURJKSA-N 454.559 5.849 0 40 JKAB CCCCCCOC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 18247043 ULIVWRVZDBVFDK-SALAOISXSA-N 479.576 5.820 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@H]1c1ccc(OCC)cc1 19820821 WRZXVLGHFHIXOP-FTJBHMTQSA-N 483.568 5.059 0 40 JKAB Cc1ccc(N2CCN(CN3C(=O)S/C(=C/c4ccc(-c5ccccc5Cl)o4)C3=O)CC2)cc1 20265946 DHZCHAVSXMCSTF-LFVJCYFKSA-N 494.016 5.724 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccc(Cl)cc3)ccc2C)c1 20453544 OUJRQUFNJGKUAT-UHFFFAOYSA-N 456.995 5.338 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3ccc(C)cc3C)nnc2c1-c1ccc(Br)cc1 20672846 SIKBBVLQTBCOJB-UHFFFAOYSA-N 464.367 5.294 0 40 JKAB Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](c4ccccc4)C(=O)N23)c(C)c1 21052979 FAPAFSCAAUNYJR-QHCPKHFHSA-N 454.555 5.007 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccc(Cl)cc2)cc1 22276130 IKYKDNNTABHALC-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22430159 CBQFPWJHKVCJDG-AREMUKBSSA-N 494.657 5.411 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 22518426 JGSRSTBUORBVCZ-HSZRJFAPSA-N 472.994 5.554 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(OC)cc2)cc1 23180644 ZGUNEYXUUPPHQB-UHFFFAOYSA-N 483.597 5.717 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2OC(F)F)cc1 23269421 KTGYYLKEYLJTJT-UHFFFAOYSA-N 459.445 5.242 0 40 JKAB O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 24141837 BAAOQWDHDNZSCM-UHFFFAOYSA-N 458.524 5.627 0 40 JKAB Cc1cc(-c2cc(C(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)c3cnn(C(C)C)c3n2)c(C)s1 25001731 BIJRASDMGJDFBQ-SFHVURJKSA-N 499.644 5.771 0 40 JKAB O=C(NCc1ccc(Cn2cccn2)cc1)c1ccccc1-c1ncc(-c2ccccc2F)o1 31156800 PZLPIKQFUGKBAO-UHFFFAOYSA-N 452.489 5.323 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCCCC2)cc1 32622392 OBPPIGAQHORPJB-JOCHJYFZSA-N 484.394 5.070 0 40 JKAB CCCCOc1ccc(C(=O)N/C(=C\c2ccc(OC(C)C)cc2)C(=O)NCc2ccco2)cc1 33783516 CMXKUTBTZWBQRJ-ITYLOYPMSA-N 476.573 5.333 0 40 JKAB Cc1sc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)nc1-c1ccccc1 35387956 ODIVKCQVTXVROQ-UHFFFAOYSA-N 484.606 5.548 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 35570619 KAVKWHJDPYCYQA-LZGWYTSBSA-N 479.705 7.575 0 40 JKAB CC(=O)O[C@H]1CC[C@@H]2[C@@](O)(CC[C@H]3[C@]4(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]4(C)CC[C@@]23C)C1(C)C 36020284 HEAPIAPGAZCLJQ-IOHAMGJOSA-N 486.781 8.101 0 40 JKAB biogenic,in-vitro CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 38755589 QZPPPXICYYTNKO-JOCHJYFZSA-N 475.035 5.959 0 40 JKAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 44884383 SBLOQSWNGRSSLI-ZDUSSCGKSA-N 499.803 5.854 0 40 JKAB CC(C)c1ccc(Cn2c(=O)c3sccc3n3c(SCc4ccc(F)cc4Cl)nnc23)cc1 45922285 LKIFAEJHOYYSFF-UHFFFAOYSA-N 499.036 6.362 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)cc1 67209332 SWTOQUFCMILQDG-UHFFFAOYSA-N 463.628 5.829 0 40 JKAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N(Cc1ccccn1)c1ccc(Br)cc1 68734241 BUYZNDVTCAJKCM-UHFFFAOYSA-N 489.295 5.446 0 40 JKAB CC(C)CN(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCCN2C(=O)OCc2ccccc2)cn1 72214588 VHGCQBWTSGILNT-QHCPKHFHSA-N 467.610 6.343 0 40 JKAB COc1ccc(-c2c(NC(=O)c3cc(OC)c(OC)c(OC)c3)oc3ccc(Cl)cc3c2=O)cc1 101380672 MBNCKOLJNAZSTI-UHFFFAOYSA-N 495.915 5.400 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@@H](C)[C@@H]4C[C@H]5CC[C@H]4C5)c3n2)s1 102649210 RLIMDWLWISTTIC-YXWQFLTLSA-N 462.541 5.594 0 40 JKAB OC1=C2C(=Nc3ccccc3N[C@@H]2c2ccccc2)C[C@@H](c2ccccc2OCc2ccccc2)C1 104155474 XQDVTMGVSSIBDN-GPNASLBKSA-N 472.588 7.895 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1nc(-c2ccc(F)c(F)c2)cs1 105053233 NKFGBFTYHRSDSC-QQRKTFAASA-N 467.379 6.151 0 40 JKAB CCOc1cc(Br)cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1O 106685595 GJWPVTWFWJPMOW-PXNMLYILSA-N 468.756 5.443 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccc5ccccc5c4)cc3)C2=O)cc1 106707015 SFOFLGRZOOMVRQ-PKAZHMFMSA-N 465.574 6.964 0 40 JKAB O=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1Cc1cccc2ccccc12 106720573 PVLDQWCICPQRDG-ODLFYWEKSA-N 487.318 5.387 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 108064460 RIFCTMYADYVAHV-NRFANRHFSA-N 458.942 5.826 0 40 JKAB C[C@@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccs1 108879092 ZUIMXOACTKVJSS-QAETUUGQSA-N 473.067 6.388 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3C[C@@H](F)[C@@]2(O)C1 123247804 FPKAKGMAUFANQP-YILKZWTPSA-N 464.706 7.102 0 40 JKAB CC[C@H](Sc1nc2ccsc2c(=O)n1Cc1ccc(C)cc1)C(=O)Nc1cccc(OC)c1 206594635 NPTFMBGGYDHVBQ-NRFANRHFSA-N 479.627 5.333 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1Br 214888920 PIGOFSJJFJEGKX-LZYBPNLTSA-N 473.175 6.001 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 222476453 FSAKJEIEHVOVBW-RUZDIDTESA-N 499.438 5.539 0 40 JKAB CCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 222517728 YZXPBAIZFSHRDB-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 222732821 UQQJDVIWXBKZNA-VWLOTQADSA-N 483.439 5.539 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222905435 XUWCXGJQZGDIOD-MRXNPFEDSA-N 467.462 5.726 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 223315117 MZJRTBVGEHBKPJ-LJQANCHMSA-N 479.448 5.794 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 223396179 WJEQAOPKVDYTAW-RUZDIDTESA-N 499.438 5.457 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 223400663 XQIYMFMMSUIWMY-VWLOTQADSA-N 465.037 6.148 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223418178 QGOLPSOHWFUJEL-RRPNLBNLSA-N 474.674 6.186 0 40 JKAB CCc1ccc(CC)c(CNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c1 223542274 QMAJZUBPFHPWFY-UHFFFAOYSA-N 474.692 5.028 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 223729949 FIWJFMZCVLHKLA-DEOSSOPVSA-N 487.402 5.451 0 40 JKAB Fc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2CCOCC2)cc1 223943705 GIIQMPPCMJWPNB-RRPNLBNLSA-N 499.615 5.025 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 223991977 SLLYJLBGYGVORZ-XMMPIXPASA-N 456.652 5.210 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(CC)cc1 224143989 HNNFCHQVOMIOTD-MUUNZHRXSA-N 472.629 5.103 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)c1 224314727 GJXNTRQPRSBAHJ-LOSJGSFVSA-N 492.069 7.273 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1 224387243 VVODHTWFWUHNSH-SVBPBHIXSA-N 497.620 6.429 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 224411198 PACINOZVTPEESN-OAHLLOKOSA-N 471.812 5.215 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1 224502763 ABBYKGWXVIZERJ-MIKFSWKUSA-N 466.537 5.273 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)c1 224524754 YAYTYUBKMBLPET-JWQCQUIFSA-N 456.571 5.067 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccccc1OC 224578281 XIVULNTUTUNAJN-UHFFFAOYSA-N 469.537 6.718 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 224582901 RIORPHWQUVXRDU-ZEQRLZLVSA-N 496.419 6.834 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 224674721 GJVGRDDHZQWOKD-MRXNPFEDSA-N 497.463 5.842 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)c(Cl)c1 224702478 RAZLDHMETISPNQ-HNNXBMFYSA-N 451.369 5.151 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224720505 VFZNOGUWKZVLJC-HSZRJFAPSA-N 462.678 6.091 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 224761349 NIWDECTVZYWJNQ-GDLZYMKVSA-N 470.657 5.907 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224768184 RUQFKIHMQDYWGU-HHHXNRCGSA-N 474.670 5.393 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 224807625 IPIPVSBGDHUUNO-JOCHJYFZSA-N 465.421 5.260 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)c1 224846086 LZCNMQXXHSRQAQ-RPBOFIJWSA-N 462.619 5.583 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1-c1cccnc1 224862883 SKWLHJONOCWEDD-ZEQRLZLVSA-N 476.005 5.420 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 224911118 SCDRUKXJGNKILZ-QGZVFWFLSA-N 479.448 5.613 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)o1 224976651 BVVDOOFUTHFNFL-ZEQRLZLVSA-N 467.038 6.050 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)N[C@@H](C)CC)cc1OCC 225043973 LEQSEAQLXUSGTD-VXKWHMMOSA-N 468.638 5.057 0 40 JKAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1OC 225044786 YBGDWJSGXOLAGT-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB Fc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)cc1 225054806 DOWIJZTVBKQPTO-CLJLJLNGSA-N 472.589 5.955 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1OCC 225061171 VQUFNZUOEUXBHW-UHFFFAOYSA-N 468.575 5.154 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225100281 HCRKUNRLTFCBLD-OAQYLSRUSA-N 467.462 5.560 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225156510 RDSBNEKOFGFISF-XMMPIXPASA-N 491.072 5.969 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 225343778 PDWFHCQZKCECLV-GJZGRUSLSA-N 471.812 5.358 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 225360690 VRJFGQYBHHSZHB-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1 225532892 RDONHWJCQKMBBN-RRPNLBNLSA-N 481.625 5.182 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1 225578793 GOYLXMNKBVGNPM-KAYWLYCHSA-N 482.609 5.651 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 225588499 IWBUIDXISHGVPM-HTAPYJJXSA-N 481.489 6.198 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1)Nc1ccc(F)cc1 225595992 ZVVKMOLOGVWIKF-FTJBHMTQSA-N 485.588 5.013 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2sccc2C)c1 225623550 VGWBXHFVLWFNOM-FCHUYYIVSA-N 450.633 5.070 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc(Br)c1O 226243655 KLEJVXFMRFHREB-UHFFFAOYSA-N 494.208 5.506 0 40 JKAB O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@@H](C(=O)C(F)(F)F)[C@@](O)(c2ccc(Cl)cc2)N1 254509368 VAWYUBMNOIEYHT-MZKRTTBSSA-N 490.865 5.079 0 40 JKAB CC(=O)O[C@@H]1[C@H](C=C(C)C)O[C@@H]2C[C@]3(C)C4=C(CC[C@]3(C)[C@@H]2[C@@H]1C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4 256546333 CPTYJLQLCCZXEV-HMXPXMCXSA-N 498.748 7.008 0 40 JKAB CC(C)n1cnc2cc(C(=O)N3CCC[C@@]4(CC3)CN(c3cccc(Cl)c3)C(=O)O4)ccc21 257230060 GAPLZFXOUNCDMI-RUZDIDTESA-N 466.969 5.292 0 40 JKAB O=C(O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1cccc(OCc2ccc(F)cc2)c1 257260879 LEVWWCNVPMWSHT-UHFFFAOYSA-N 461.411 5.151 0 40 JKAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)CCn2cnc3ccccc32)n1 257276669 NURAXZCMNOKAKA-JOCHJYFZSA-N 494.521 5.238 0 40 JKAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1 408544452 JFHLAPRNPMGHBK-XMSQKQJNSA-N 469.054 5.358 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(C(C)=O)c2)cc1NC(=O)c1ccc(Cl)cc1Cl 408559494 XJOIQCVBLZPMCD-UHFFFAOYSA-N 493.368 5.258 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccccc1F 408596312 RILCORSLTOYVOO-UHFFFAOYSA-N 463.376 5.214 0 40 JKAB COc1c(Br)cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc1Br 408634127 PLIXMHBETLJDNW-ZSOIEALJSA-N 484.169 5.314 0 40 JKAB CSc1nc(N2CCCC2)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)sc2n1 408636447 QFHODBJNQJGXMS-UHFFFAOYSA-N 462.600 6.058 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1cc(Cl)ccc1O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408656386 MBICRDAZQRFFJO-CSKPTYFESA-N 470.739 5.143 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408683194 KRXWWZWCXSNXBF-ROUUACIJSA-N 477.775 5.546 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)cc3C)n2)cc1 408693799 DVCJVPBVHJAWCE-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Br)cc3)n2)cc1 408695005 NXBQLVKEZBZDQR-UHFFFAOYSA-N 467.298 5.097 0 40 JKAB O=C(Nc1ccccc1F)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1 408696835 CJWGUWCCYAMVKG-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)cc3s2)cc1 408749942 KALRIJRYNQORJY-ROUUACIJSA-N 483.615 5.165 0 40 JKAB Cc1cccc(CSc2nc3ccc(NC(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)cc3s2)c1 408750706 QPXQTETYBTZZAS-SNHGZMDHSA-N 450.585 5.358 0 40 JKAB O=C1OC(Cc2ccccc2)=N/C1=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1 408839042 LZNVVCHMGTUDKF-XSFVSMFZSA-N 496.744 5.861 0 40 JKAB O=C1OC(c2sc3cc(Cl)cc(Cl)c3c2Cl)=N/C1=C\c1ccc(Br)cc1 408973573 ZAALXQYGMHQLKP-XGICHPGQSA-N 487.589 6.969 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)ccc1OC(=O)c1ccccc1 409025299 PJIIMRSJRGCOQG-MOSHPQCFSA-N 492.325 5.412 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)cc1 409097475 NWPMOAXFMOGVMV-UHFFFAOYSA-N 456.398 6.932 0 40 JKAB COc1cc(CNc2ccccc2C)cc(I)c1OCc1cccc(F)c1 409109868 MYRKYKHNFCAOLT-UHFFFAOYSA-N 477.317 5.938 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3CC)n(-c3ccccc3)c(=O)c2c1C 409112540 DHIMIAMJSQUUHF-UHFFFAOYSA-N 477.655 6.001 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1OCc1cccc2ccccc12 409113362 FQNBREKTJLWYKY-UHFFFAOYSA-N 466.408 8.045 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1ccc(-c2ccccc2)cc1 409183033 RSHRPHWSCUAJOE-UHFFFAOYSA-N 477.947 7.262 0 40 JKAB CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(c2cccc(Cl)c2)C1=O 409201382 MKUKYVZOITYLPM-RQZCQDPDSA-N 496.766 5.285 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C1=O)c1ccccc1 409220314 WQNZWQYBYYPNSP-PKAZHMFMSA-N 479.557 6.338 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O 409246567 IVGUNPNENGNWSR-HYARGMPZSA-N 482.399 6.628 0 40 JKAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCOc3ccccc3)CC(=O)O)ccc2O1 585267655 RXBWDSZYJGQYBQ-HHHXNRCGSA-N 497.950 5.021 0 40 JKAB CCn1cc(Cl)c(C(=O)N2CCCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)n1 643553613 BQYOORWKZHJBBI-UHFFFAOYSA-N 473.061 5.932 0 40 JKAB CC(C)N1CCOc2ccccc2CCCCC2(CCN(C(=O)CCC3CCCC3)CC2)C1=O 643587815 OPFPGTPCIZEVNV-UHFFFAOYSA-N 468.682 5.608 0 40 JKAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)C3(c4ccc(C)cc4)CCOCC3)C2)n1 2037846336 WZRVBDFJWCSJKE-QHCPKHFHSA-N 470.613 5.520 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(C(=O)c2c(Cl)cccc2Cl)Cc2ccccc21 2037885086 XLGJSTAEMCICQH-UHFFFAOYSA-N 461.433 6.589 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)c(Cl)c3N2)cc1 675261 JXJWWDOCIQRZSZ-ROUUACIJSA-N 462.903 5.777 0 40 JKAB CCSc1nnc2c(n1)O[C@@H](c1ccc(OC(=O)CC)c(Cl)c1)N(C(=O)CC)c1ccccc1-2 684750 CCNWXAOXZZIBFW-QHCPKHFHSA-N 498.992 5.454 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(Cl)cc3)cc12 844098 XSUVYDHRAQEXMN-UHFFFAOYSA-N 497.956 5.672 0 40 JKAB COc1ccc(C(=O)CSc2nnc(CNc3c(C)cccc3C)n2-c2ccccc2)cc1 877824 DCAACEVNXMDSEC-UHFFFAOYSA-N 458.587 5.480 0 40 JKAB CCc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 920157 MSANYUADTZYHLP-UHFFFAOYSA-N 463.628 5.560 0 40 JKAB CC(=O)N(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1cccc2ccccc12 988092 ZBOIRTQQRAVCDP-AGTZKDDFSA-N 486.571 5.085 0 40 JKAB CCc1cc([C@@H](c2cccc(F)c2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1298765 KKTWDESFRZMMBL-XMMPIXPASA-N 451.611 5.429 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccccc2C)[C@@H](C(=O)NCc2ccco2)c2ccccc2)s1 1365026 SWOLNFMFCJYXPL-HSZRJFAPSA-N 459.571 5.366 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)C[C@H](C)CC5)c1 1376531 VDCNXPMCFBCILY-CQSZACIVSA-N 493.658 5.521 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n12)CC[C@@H](C)C3 1376539 QNKUFYQOGVRXJG-CYBMUJFWSA-N 495.630 5.047 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2sc3cc(OC)ccc3c2Cl)c(C(=O)OCC)c1C 1469880 CQDPRBBDBFSNKC-UHFFFAOYSA-N 481.979 5.539 0 40 JKAB Clc1cc(Cl)c2nc(C(Cl)(Cl)Cl)nc3nc(C(Cl)(Cl)Cl)nc1-n-3-2 1586029 SWKMYLOACUQJBQ-UHFFFAOYSA-N 474.777 5.560 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCCOc1ccc(C)cc1C 1914079 MAMDUTQAIVUZPK-UHFFFAOYSA-N 455.551 6.145 0 40 JKAB O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc(-c2ccc(Cl)cc2)o1 2056930 FORBTCWBJOZRLT-UHFFFAOYSA-N 465.361 7.782 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)ccc12 2093404 CMRHGOXVDDNVMR-AREMUKBSSA-N 499.563 5.864 0 40 JKAB biogenic CC(C)CCSc1nnc2n(CCC(C)C)c3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3 2256595 DQWAQKDWSQUHAO-UHFFFAOYSA-N 464.679 6.110 0 40 JKAB Cc1oc2ccc(OCc3ccc(-c4cnc(-c5ccccc5)o4)cc3)cc2c1C(=O)OC(C)C 2269664 JTVAHGQYTNXMQH-UHFFFAOYSA-N 467.521 7.207 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)c2ccccc2Cl)n([C@H](C)c2ccccc2)c2nc3ccccc3nc12 2287265 WZWDIMSYTZQGKS-QGZVFWFLSA-N 498.970 6.276 0 40 JKAB CC(C)[C@@H]1Cc2c(sc3nc(SCC(=O)c4ccccc4)n(C4CCCCC4)c(=O)c23)CO1 2307930 IPSJNPJYHXSYCK-NRFANRHFSA-N 482.671 6.036 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc(Br)cc4)c23)cc1 2334918 NIJFSKNDZFTVKA-UHFFFAOYSA-N 470.417 6.160 0 40 JKAB CCCSc1nc(SCC(=O)Nc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3 2394162 VEUQEKKILCRRRD-UHFFFAOYSA-N 459.662 5.776 0 40 JKAB Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1CCCc1ccccc1 2416698 SFZCVSROSJZNBK-UHFFFAOYSA-N 476.989 5.286 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccs1)N(c1nc2ccc(Cl)cc2s1)C3=O 2440740 BSZWQJRAQANTTL-LJQANCHMSA-N 464.955 6.176 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)nc2)n1-c1cccc(C(F)(F)F)c1)c1ccccc1 2564916 PACJOYRYZWEXPJ-UHFFFAOYSA-N 474.895 5.977 0 40 JKAB CCCc1nc2ccccc2c(C(=O)O[C@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)c1CC 2635058 CGUIQVFYNNGSJM-PMERELPUSA-N 465.593 7.148 0 40 JKAB COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1 2640879 RQFRIYWNDLAOIC-MRXNPFEDSA-N 457.448 5.243 0 40 JKAB Cc1sc2nc(CNCc3ccc(Cl)cc3)nc(NCc3ccc(Cl)cc3)c2c1C 2661613 OUZUYTWEFGCTPO-UHFFFAOYSA-N 457.430 6.517 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccc(Cl)cc2Cl)cc1 2684704 OPFFEXLTBSINAQ-UHFFFAOYSA-N 483.424 5.958 0 40 JKAB O=C(N[C@@H](Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1ccc(Br)cc1 2688066 PSPUHMDXVDEYON-CQSZACIVSA-N 491.427 6.294 0 40 JKAB Cc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(C(=O)O)cc2)C3=O)cc1 2746191 MRRWVMUPDVTIIM-HSZRJFAPSA-N 478.335 6.140 0 40 JKAB Nc1c(Br)cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1Br 2748291 BSSZSWAKJZCXKK-UHFFFAOYSA-N 489.163 5.501 0 40 JKAB CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1cc(OC)c(OC)cc1OC 2768646 OIQYNOZOMQANHV-UHFFFAOYSA-N 479.573 5.085 0 40 JKAB biogenic COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Oc1cccc(C(F)(F)F)c1 3133191 MODZIPSKGLBWIL-UHFFFAOYSA-N 461.292 6.895 0 40 JKAB COCCN(CCOC)C[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2cc(C)ccc21 3201321 KRIZHVZLUZFZLR-SANMLTNESA-N 472.629 5.239 0 40 JKAB Cc1nn(CCc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c2[nH]c(=O)cc(C(F)(F)F)c12 3211932 FMGUNKONNLFXJY-UHFFFAOYSA-N 480.515 6.085 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1 3228138 ASBJRAVMOGSXTE-UHFFFAOYSA-N 473.598 5.250 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N(c2ccccc2)C(C)C)c(C)c1 3239589 VLXYXQOVPDBJHU-UHFFFAOYSA-N 470.642 6.009 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)OCC(=O)c1cccs1 3256899 DDSXEVITOJDULB-JLHYYAGUSA-N 493.382 5.803 0 40 JKAB FC(F)(F)c1cccc(CSc2nnc(Cc3cccc4ccccc34)n2C2CCCCC2)c1 3289795 BGMWSCJSYXOTGU-UHFFFAOYSA-N 481.587 7.838 0 40 JKAB Cc1cc(C(=O)COc2ncnc3sc4c(c23)CC[C@@H](C)C4)c(C)n1CCc1ccccc1 3297452 XUFOEGQSHMOFPX-QGZVFWFLSA-N 459.615 5.739 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)NCCc3ccc(Cl)cc3Cl)s2)c(C)c1 3314358 ZYMLWUSUNAPREV-UHFFFAOYSA-N 467.447 5.656 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1ccncc1 3352381 FWTCZWKZSGJBAP-UHFFFAOYSA-N 451.983 5.221 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)NC(c2ccccc2)c2ccccc2)c1 3356593 QCGGLANXHBVPNB-UHFFFAOYSA-N 482.605 5.945 0 40 JKAB C[C@@H](Sc1nnc2ccccn12)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3389316 CAWARGUFRQIMPK-SNVBAGLBSA-N 450.376 5.279 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1CNc1ccc2c(c1)oc1ccccc12 4043099 MNOKDCHBALCHLT-QYVZARNFSA-N 470.528 5.848 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 6089958 NXHKSGCEFKISKC-UHFFFAOYSA-N 489.616 6.082 0 40 JKAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)C(=S)Nc1cccc(Cl)c1)OCO3 6445316 FNIUPJDBJVRYTG-UHFFFAOYSA-N 484.002 5.371 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc3)cc12 8439094 VVVPRSYONFXAEA-UHFFFAOYSA-N 481.501 5.011 0 40 JKAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccc(C)cc2)c2ccccc23)cc1Cl 8594734 XOXJIPKOETZYSA-RUZDIDTESA-N 464.974 5.137 0 40 JKAB aggregator O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 8612601 HRIYSGPPKDEAEW-HSZRJFAPSA-N 474.969 6.094 0 40 JKAB aggregator c1ccc(C2(c3ccccc3)N=N[C@H]3[C@@H]4C[C@@H]([C@H]5N=NC(c6ccccc6)(c6ccccc6)[C@H]45)[C@H]32)cc1 8691850 PNBPQOGGSJZGIZ-NHMJYFFGSA-N 480.615 7.425 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(C)cc2)cc1 8715774 RBYPVJKMSKXKPK-AREMUKBSSA-N 451.526 5.620 0 40 JKAB Cc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1 8827422 YIKBEOQTQXGMMF-SFHVURJKSA-N 467.344 5.379 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1nc2ccccc2s1 8833293 HTWPHOAYXKACLY-SOFGYWHQSA-N 474.394 6.390 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1Cl 8893424 BVILVUIOCVABLC-UHFFFAOYSA-N 486.380 5.615 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc3ccccc3c(Br)c2OC)sc2c1CCCC2 8901443 LOJJSYLYKBKGSW-UHFFFAOYSA-N 488.403 5.980 0 40 JKAB COc1ccccc1[C@@H](CC(=O)NCC[C@@H](c1ccccc1)c1ccco1)c1ccc(OC(C)C)cc1 9008537 SVAJLNGAFFKFGW-YTMVLYRLSA-N 497.635 6.936 0 40 JKAB biogenic Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2 9190398 XALCCQMJUNLKNE-UHFFFAOYSA-N 459.619 5.148 0 40 JKAB Clc1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@H]4c2ccccc2)c(Cl)c1 9216144 KPALPZRFYSXIGH-HSZRJFAPSA-N 495.369 7.537 0 40 JKAB CCOc1ccc(CCNc2nc3ccc(C(=O)c4ccccc4)cc3n3c(C)nnc23)cc1OCC 9224698 UJSBQLKKWSBADF-UHFFFAOYSA-N 495.583 5.269 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9227559 DHLKYHWSHZMYEN-UHFFFAOYSA-N 467.296 5.049 0 40 JKAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 9238931 CSYHOGBCZPJKNQ-MSOLQXFVSA-N 497.930 5.055 0 40 JKAB CC(C)c1ccc(NC(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)cc1 9250423 WPRJOOKQWSALEQ-UHFFFAOYSA-N 485.403 5.387 0 40 JKAB CCOC(=O)c1sc2nc(-c3ccccc3)c3c(c2c1NC(=O)c1ccccc1)CC(C)(C)OC3 9311226 XKOIWNQVXDUBGO-UHFFFAOYSA-N 486.593 6.244 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(COC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)cs2)cc1 9316218 MCFAXMJPYZORLU-UHFFFAOYSA-N 489.553 5.143 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3ccc(C)cc3C)cs2)cc1 9354786 GEBBCZVTOULHQT-UHFFFAOYSA-N 477.611 5.788 0 40 JKAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(CSc3nc(C)cs3)cc2)c(OC)c1 9389998 UBOXFRQEJAPAMD-NRFANRHFSA-N 454.617 5.738 0 40 JKAB COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)Cc2ccc(Cl)cc2)c1 9518427 GQRISZLRHWFTJH-UHFFFAOYSA-N 464.905 5.537 0 40 JKAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3sc(-c4cccs4)nc3C)c2)cc1 9642503 NETXFRRPVCMGPN-UHFFFAOYSA-N 485.612 5.242 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 9781082 USJAKYHNGIVAAA-BHTHQVBYSA-N 458.887 5.739 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1 9907522 HQHNKTVVGMZTNJ-UHFFFAOYSA-N 488.325 5.776 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)NCCc1ccc(Cl)cc1 9933335 HTFOZEUGPFSELT-SANMLTNESA-N 457.961 5.034 0 40 JKAB COc1ccccc1NC(=O)c1cc2cc3c4c(c2o/c1=N\c1ccc(F)cc1)CCCN4CCC3 9969310 GIELZLGRKYLJEL-YCNYHXFESA-N 483.543 5.764 0 40 JKAB O=C(CSc1nnc(C(c2ccccc2)c2ccccc2)n1-c1ccccc1)Nc1cccc(F)c1 9972303 BJYRIPPBCWOFDX-UHFFFAOYSA-N 494.595 6.317 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3O)nc2c1 10003848 YRJCCQKNBRZAJC-CQSZACIVSA-N 489.553 5.569 0 40 JKAB CSc1ccccc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C1CCCCC1 10143155 QLTPIQQZEQFODF-INIZCTEOSA-N 453.633 5.743 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NC2CCCCCC2)cc1)c1cccc(Cl)c1Cl 10337238 MFIPMHASXPALOM-UHFFFAOYSA-N 469.434 5.412 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NC2CCCCC2)cc1)c1cccc(Cl)c1Cl 10337603 MBFSKEDLVKRHTA-UHFFFAOYSA-N 455.407 5.022 0 40 JKAB CCCCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(OC)cc2)CC1=O 12410966 NANLPQIHDQGFRC-HSZRJFAPSA-N 483.612 5.987 0 40 JKAB C[C@H]1S[C@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N(c2cccc(Cl)c2)C1=O 12416962 ZXZHUTGYFIKNEO-OYLFLEFRSA-N 469.393 5.862 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1ccc(C(C)C)cc1 12484219 MRAOJUBKKMWSLH-XMMPIXPASA-N 495.645 5.274 0 40 JKAB Cc1cccc(C)c1NC(=O)CCCSc1nc2ccccc2c(=O)n1-c1ccccc1F 12542345 CEEBAOMHBFJDTB-UHFFFAOYSA-N 461.562 5.653 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1 12556096 BKSWCJSJAYNZOB-UHFFFAOYSA-N 491.009 5.013 0 40 JKAB Cc1ccc(C(=O)O/C(=C/c2nc3ccccc3n2Cc2ccccc2)c2ccc(C)cc2)cc1 12558579 GLXLOBJZOZHWKV-ZTKZIYFRSA-N 458.561 7.057 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)CSc3cc(C)c4ccccc4n3)n(-c3ccccc3)n2)cc1C 12563855 AACHBEIQTYSHPP-UHFFFAOYSA-N 492.648 7.052 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccoc3C)n2-c2ccccc2)cc1 12608726 DSFIJZMQVSSRDO-SFHVURJKSA-N 474.586 5.938 0 40 JKAB Cc1ccc(C(=O)[C@@H]2Sc3nnc(C4CCCCC4)n3N[C@@H]2c2cccc(Cl)c2Cl)cc1 12618489 ICZBXBRBLFKNHE-IFMALSPDSA-N 487.456 6.583 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1)N(C)C 12684592 OTZJLFKTOPTBNP-HNUKHCCRSA-N 452.668 5.217 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N(CCCN(C)C)c1nc(-c2ccccc2)cs1 12711665 DDOBSRINWFTULH-UHFFFAOYSA-N 480.037 5.556 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C[C@@H]2CCCO2)cc1 12774178 XJMWMCWYYWBHJC-KRWDZBQOSA-N 493.416 5.170 0 40 JKAB CCc1cccc2c(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccc(F)c(Cl)c3)c[nH]c12 13098808 JNGCMUKEVAKLCK-UHFFFAOYSA-N 491.975 6.197 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(C)c1nc(-c2cccnc2)nc2scc(-c3ccccc3)c12 13113330 DPJCHLLGHKLKFA-UHFFFAOYSA-N 479.609 6.112 0 40 JKAB COCCn1c(S[C@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1cccc(C)c1 13115777 INDRJURATPTUHQ-OAHLLOKOSA-N 460.397 5.026 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 13115821 FEMJGKGSEXTGCK-UHFFFAOYSA-N 487.532 5.552 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499455 UBBJZDUMSGDTGH-RUZDIDTESA-N 478.685 5.953 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(Cl)cc2)c1 13502256 MIVIFOZVVRXWQS-VWLOTQADSA-N 477.992 5.581 0 40 JKAB CCCCOc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4Cc5ccccc5CN4C3=O)cc2)cc1 13554652 BDKAHCNOQNFFOW-VWLOTQADSA-N 469.541 5.011 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(C)cc2)N2NC=NC2=N3)c1OC 13556786 PUZKQFJLGCJRED-RSXGOPAZSA-N 486.959 5.470 0 40 JKAB O=C(Nc1c(-c2cc(=O)oc3cc4c(cc23)CCC4)oc2ccccc12)c1ccc(Cl)cc1 13624771 UAJZXMFLASEVMN-UHFFFAOYSA-N 455.897 6.601 0 40 JKAB biogenic Clc1ccc2c(c1)[C@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@@H](c1cccc(Br)c1)O2 13779291 NTYHTBSDAITULR-AUSIDOKSSA-N 483.749 6.074 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1C[C@@H]1CCCO1 13943862 YGRDVRLLCGGGEL-QLXKLKPCSA-N 477.391 6.866 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)N(C)Cc2nc3ccccc3s2)cc1 14067806 PHFLRZCYNVFZEH-UHFFFAOYSA-N 461.612 5.608 0 40 JKAB Cc1cc(C)c(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 14270086 IYNBHHOKBIEXMY-GQCTYLIASA-N 461.370 6.102 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)COc1ccccc1C 14270949 ANFNTIHELDZHIM-UHFFFAOYSA-N 473.602 5.053 0 40 JKAB O=C(Nc1cccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1)c1cc2ccccc2o1 14274687 QWMIUAIQNJBQGI-UHFFFAOYSA-N 499.979 6.619 0 40 JKAB CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 14276119 HJKWWJWWQCNDOL-UHFFFAOYSA-N 476.385 5.975 0 40 JKAB COc1ccc(OCc2nnc(SCc3coc(-c4ccccc4)n3)n2-c2ccccc2F)cc1 15042275 FXVRODQLFFTXNA-UHFFFAOYSA-N 488.544 5.941 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1cc(Cl)c(Cl)cc1Cl 15231360 KZTNKINCZCXEQV-UHFFFAOYSA-N 493.815 5.748 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2cc(-c3ccccc3)nc(C)n2)sc2c1CC[C@H](C)C2 15831992 DJLZYBITFRUDGZ-HNNXBMFYSA-N 481.643 5.546 0 40 JKAB COc1cccc(NC(=O)Cn2nc(CSc3ccccc3)n(-c3cccc(C)c3)c2=S)c1 16769528 LEQUEOZKCHURDS-UHFFFAOYSA-N 476.627 5.651 0 40 JKAB C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2-c2nc3ccccc3s2)C1 17246217 VGGNKJFKCRNOEP-AWEZNQCLSA-N 487.606 5.384 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3c4[nH]c5cc(C)ccc5c4[C@H]4CC[C@H](C(C)(C)C)C[C@@H]4[C@H]3C2=O)cc1 17248588 VPHKEKRMCHXCGE-OQZRQRKISA-N 470.613 6.318 0 40 JKAB COc1ccc(N2C(=O)/C(=C\Nc3cc(C)nn3-c3ccc(C)cc3)c3ccccc3C2=O)cc1OC 18178220 FSFSNLIBIFUWFL-ULJHMMPZSA-N 494.551 5.146 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20011456 AHDCFVDEUBRHAE-FQEVSTJZSA-N 471.022 5.025 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](CC(C)C)c3ccccc3)cc2)cc1OC 20037628 VVLXJRMPRIQRDJ-DEOSSOPVSA-N 496.629 5.046 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC(C)CC4)cc3)cc2)c(C)c1 20043235 UHIVYOHDRLIVIO-UHFFFAOYSA-N 491.657 5.588 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@H](c1ccccc1)c1ccccc1C 20112273 JFGFIGYSGZNZTM-HHHXNRCGSA-N 476.642 5.243 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(OCc5ccccc5)cc4)cc3n2)cc1 20610017 ZCHKGOQAULLYKR-UHFFFAOYSA-N 450.498 5.260 0 40 JKAB CCc1cc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2cc1OCC(=O)NC(CC)CC 21548704 GFQRUXNXRMURKH-UHFFFAOYSA-N 485.580 6.498 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 21580098 SKPOXTBDROVACQ-UHFFFAOYSA-N 471.369 5.672 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)N(Cc2cccnc2)c2ccc(C(=O)OCC)cc2)cc1 22749882 NWPUXTZQRUXZOZ-UHFFFAOYSA-N 491.613 5.159 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1 23633246 FLELBOPFEHOUMY-INIZCTEOSA-N 457.534 5.222 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)Sc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)cc1Cl 24228525 GFMMZBLDBPWIEE-UONOGXRCSA-N 494.448 5.325 0 40 JKAB Cc1ccc(C2(C(=O)Nc3ccc(N4CCN(C(=O)c5ccco5)CC4)c(Cl)c3)CCCC2)cc1 30822865 QBFXZUNBZHKPRM-UHFFFAOYSA-N 492.019 5.654 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(Cl)c3Cl)cc2Cl)cc1 30858451 KKGALOJBDALNCG-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CCN(CC)C(=O)c1ccc2c(=O)n(-c3cccc(OC)c3)c(SCc3ccc(C)cc3)nc2c1 33078102 RUDLVHFZMRMQKY-UHFFFAOYSA-N 487.625 5.477 0 40 JKAB CC(=O)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@H]2[C@@H]1c1ccc(Br)cc1 33571262 VGHDGKDYYQWTKL-BAFDNMDASA-N 488.223 6.355 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 33625342 NVSRGWOZBTYICW-UHFFFAOYSA-N 456.885 5.311 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2CC(=O)Nc1ccc(F)cc1 35400110 FBEUQOMBNWPXNU-UHFFFAOYSA-N 474.923 5.139 0 40 JKAB Cc1cc2nc(COc3ccc(Cl)cc3NC(=O)c3ccc(C(C)(C)C)cc3)cc(=O)n2o1 41089513 WZUVNMWJCLZZIF-UHFFFAOYSA-N 465.937 5.378 0 40 JKAB COC(=O)CN1[C@@H](c2ccc(OC)c(OC)c2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 49593461 RKSRWFGMBSJBGD-RPBOFIJWSA-N 497.389 5.155 0 40 JKAB NC(=O)c1ccc(CSc2ccc(C(=O)O[C@H](c3ccccc3)c3ccccn3)cc2)cc1 58133032 RADSLKLMYFOBTF-RUZDIDTESA-N 454.551 5.419 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 59418199 LEMCNPFCTNDYLW-OEAKJJBVSA-N 483.948 6.698 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2ccsc2c1=O 67209346 RXRZQQWKVPTSGB-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1cc(F)ccc1Cl 67216763 QEKFBOBPQWMVCH-UHFFFAOYSA-N 480.373 5.624 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5ccc(C(C)(C)C)cc5)n4ccn3n2)cc1 67260675 ATNQIPJBSSALLT-UHFFFAOYSA-N 485.657 6.813 0 40 JKAB COc1ccc(OC)c(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccccn2)c1 67295019 UDAPWKQDEHXVGG-RWEWTDSWSA-N 480.318 5.092 0 40 JKAB COc1ccc(COC[C@H](CNC(=O)c2cc(C)cc(C)c2)OC(=O)c2cc(C)cc(C)c2)cc1 69508473 UGDPWTRPYFGDDI-MHZLTWQESA-N 475.585 5.101 0 40 JKAB CC(C)(C)OC(=O)N1CCN(c2ccc([C@@H]3CCCCN3C(=O)OCc3ccccc3)cn2)CC1 72216432 NUHSNTSCRPTRAW-QHCPKHFHSA-N 480.609 5.003 0 40 JKAB CCOC(=O)c1c(NS(=O)(=O)c2cc(C(C)C)c(C)cc2OC)sc2c1CCCC2 72414578 YFHOHSCPNVFNBE-UHFFFAOYSA-N 451.610 5.045 0 40 JKAB COc1ccc2cc([C@H]3CC(c4cccc(Cl)c4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1 95532164 KXBUVOGITOTHLJ-OAQYLSRUSA-N 486.355 5.483 0 40 JKAB CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@]4(C)C(=O)O[C@H]4[C@H](O)[C@]3(C)CC[C@]21C 100192265 HPCKTSQVFAOGNN-WIFQGXRSSA-N 470.694 5.655 0 40 JKAB Fc1c(C(Cl)(Cl)Cl)c(F)c(C(Cl)(Cl)Cl)c(F)c1C(Cl)(Cl)Cl 100352377 DMHMWVXVJKMLDA-UHFFFAOYSA-N 484.170 7.584 0 40 JKAB O=C1[C@H]2[C@@H]3C=C[C@H](C3=C(c3ccc(F)cc3)c3ccc(F)cc3)[C@@H]2C(=O)N1c1c(F)cccc1F 101003554 ZZYUIKPCFCGYGT-WHBJXLRSSA-N 475.441 5.667 0 40 JKAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 101078982 GZLGLBXVRQSDAT-ONTIZHBOSA-N 453.325 5.353 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 102758546 GWYMEFLNMYFRLW-DSNGMDLFSA-N 456.542 5.044 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)C1=O 107645741 LHHKYLTZEXRVAC-GIJQJNRQSA-N 481.357 5.076 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Cl)c(OCc2ccccc2F)c(OC)c1 107947343 IASWNCAVSMQHMZ-OAQYLSRUSA-N 488.968 5.835 0 40 JKAB CCOC(=O)/C=C/C=C(/OCC)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118930535 FONXZLHEFBEFHQ-DZDQJXPASA-N 484.677 6.537 0 40 JKAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 135927361 SCDMWIVARPGQQM-FDFHNCONSA-N 497.776 5.462 0 40 JKAB C[C@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SC[C@@H](O)c1ccccc1 195531589 MZFWZNQBKZTBII-OPYGSTPGSA-N 467.610 5.819 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 216397547 GJWURSWFSNBXKD-HXUWFJFHSA-N 479.385 5.590 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 222630437 LVZJABKNCMLFPM-SANMLTNESA-N 493.047 5.440 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 223259393 AJJGWYGQCRSHHF-MUUNZHRXSA-N 470.657 6.239 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)c(C)c1 223348275 GWULAQCWSGYSPB-ABYGYWHVSA-N 486.656 5.545 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 223355161 LXLCXRFYAGNOSF-MUUNZHRXSA-N 491.075 6.172 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 223856471 FFSJATCHYYJANV-QFIPXVFZSA-N 481.489 5.950 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 223862922 ZUGYDCSYJQBXFO-GOSISDBHSA-N 493.500 6.342 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 223879417 VICMHEOTGDVPJA-ZIJNUJLOSA-N 474.711 5.253 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 223928368 MIBOFRGXUSJODK-HSZRJFAPSA-N 463.449 5.958 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 223930016 WTHTUEPGVMBHLU-XMMPIXPASA-N 493.475 6.185 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1ccc(Sc2ccccc2)nc1 223979511 UUYFVVMJCFWWSL-UHFFFAOYSA-N 454.064 6.685 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1c1ccccc1 224182903 HPNZZRRTEUAICH-PKTZIBPZSA-N 466.393 6.826 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1C 224279902 JXSGFORWJQENRE-DQEYMECFSA-N 492.069 7.273 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 224280366 OAGFJZFCCBEDRE-RUZDIDTESA-N 452.664 5.403 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 224346443 AVWJENPZWORCFU-RPWUZVMVSA-N 460.006 5.660 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224349826 NFJVQWUCKCENMX-CQSZACIVSA-N 490.258 6.032 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 224441509 JEQKTDMJAYLYSV-PKTZIBPZSA-N 493.405 5.951 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccc(C)cc1 224468172 RWIVKNMTHUMDAH-UHFFFAOYSA-N 463.883 6.897 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1cccc(Cl)c1 224489744 OSDCUJHDCCLYGF-UHFFFAOYSA-N 484.301 7.242 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)cc1 224504261 WBEZJSWPJHEOHX-ZEQRLZLVSA-N 489.442 6.120 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 224594739 YQVYCFKALWOLGI-QHCPKHFHSA-N 461.071 5.461 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224630400 ZGSFWCIZXHDLCL-AREMUKBSSA-N 464.650 5.272 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 224692972 YZDQTZRKPOTTON-DEOSSOPVSA-N 467.009 5.452 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 224760332 WBISXKZCIWKDEC-QGZVFWFLSA-N 479.473 5.952 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1C 224874988 HBTAODVGVTWTSH-LJQANCHMSA-N 491.459 5.855 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(SCc2cccc(Cl)c2)s1 224993644 JZPDUYUMCCAGRV-UHFFFAOYSA-N 454.404 5.933 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 225065032 RWVOIFHQIJONRU-AREMUKBSSA-N 466.691 5.793 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 225068339 LOBGAFVHWUQWII-MHZLTWQESA-N 480.718 6.101 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c(C)[nH]1 225122398 FXUHILCBFTUSHO-FCHUYYIVSA-N 468.026 5.452 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1C 225148520 PAIQIKUBVRIVQG-SFTDATJTSA-N 457.024 5.631 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 225153237 DGVITARCDAYQQY-RUZDIDTESA-N 455.042 5.756 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 225217212 IDGVAHGMAKAYAG-XMMPIXPASA-N 454.586 5.078 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 225284775 CMAYCPRYIJVFTM-RTBURBONSA-N 495.516 6.175 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225311677 SVDWUPVWWWXYSY-UONOGXRCSA-N 490.258 6.175 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 225342190 VWPWAAGDACDHMW-HHHXNRCGSA-N 472.629 5.239 0 40 JKAB CC1CCN(CCCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)CC1 225574535 BGRBGKOMWQRGNU-UHFFFAOYSA-N 454.586 5.013 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1)Nc1ccccc1F 225609593 JWWOQKXPLJTYCQ-LOSJGSFVSA-N 477.609 5.139 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 225611239 VHVIVHPUSIISFC-AUSIDOKSSA-N 461.071 5.604 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(C2CC2)c1C 225682142 RVCDFAHKGTUQFX-UIOOFZCWSA-N 473.646 5.145 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)cc1 225691629 VOMOVIRFUALHPU-SXOMAYOGSA-N 499.615 5.321 0 40 JKAB C[C@H](NC(=S)Nc1nc(N2CCc3ccccc3C2)cc(C(F)(F)F)n1)c1ccccc1 225963655 CWSDEIALEAQWAJ-HNNXBMFYSA-N 457.525 5.106 0 40 JKAB O=c1c(=Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)sc2nc(-c3ccc(F)cc3)nn12 254795867 QZDFABLSLDREML-UHFFFAOYSA-N 499.958 5.011 0 40 JKAB CCC[C@H]1CC[C@H](c2ccc([C@@H]3CCCC[C@]3(C(=O)O)[C@H]3CC[C@H](CCC)CC3)cc2)CC1 255003868 DEFWTKBSRYXQMS-GHUZHPRHSA-N 452.723 9.096 0 40 JKAB O=C(OCc1ccccc1)N1CC[C@H](O)[C@H]([C@H](Nc2cccc(Cl)c2)c2cccc(Cl)c2)C1 257228870 FVPTZRYYOUBDRC-DSNGMDLFSA-N 485.411 6.166 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccccc3Cl)ccc2O1 257271588 MYYFZLXFPSCLAW-AREMUKBSSA-N 484.379 5.657 0 40 JKAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCN(C)C3CCCCC3)CCOCC2)c1 257333781 YDADBXSWLSKNDA-UHFFFAOYSA-N 482.640 5.221 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@]1(C)O 257808147 ZZTYPLSBNNGEIS-NDDIDYAISA-N 472.710 6.204 0 40 JKAB endogenous,in-man O=C(NCc1cccc(C(F)(F)F)c1)c1nc([C@@H]2CCCN2C(=O)c2ccccc2)n2ccccc12 306136364 PRDLEUUKSMFEFM-QFIPXVFZSA-N 492.501 5.260 0 40 JKAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc2ccccc2c1 408527969 AMULIKHXWLNHMB-UHFFFAOYSA-N 473.385 5.585 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1NC(=O)c1ccc(C)cc1 408558351 QSOLBHSBZXCJOU-UHFFFAOYSA-N 452.576 5.489 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1NC(=O)c1ccccc1F 408558420 ROXVBODFMHHDNC-UHFFFAOYSA-N 456.539 5.401 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)cc1Cl 408562528 QRRKFCJJOBKMFM-UHFFFAOYSA-N 483.348 5.259 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCC(=O)Nc1ccccc1 408614060 XWGDEWFNEKCLTE-UHFFFAOYSA-N 499.361 5.176 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C 408620879 KCHACLYCGMWYAC-KRWDZBQOSA-N 488.993 5.145 0 40 JKAB CCOc1cc(C(=O)Nc2c(C)cccc2C)cc(Br)c1OCc1ccccc1 408621043 NKZMGDRMMILQLA-UHFFFAOYSA-N 454.364 6.296 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)O)o2)c1 408635079 YOXRPOAHQBBLOA-NDENLUEZSA-N 484.917 5.885 0 40 JKAB O=C(COC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccc(Br)cc1Cl 408667700 JPMZSZIVIUYVKN-UHFFFAOYSA-N 460.711 5.690 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 408679680 JUEYPORQWLVXOO-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 408697607 ILQQEQRQZAHGLF-UHFFFAOYSA-N 459.336 6.647 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2cc(Cl)ccc2C)cc1 408699566 UUNJRAFDVCBXGR-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB COc1ccc(-c2sc(NC(=O)c3cccc(Br)c3)nc2-c2ccccc2)cc1 408822296 AXLXGKKTXNFAEU-UHFFFAOYSA-N 465.372 6.501 0 40 JKAB O=C(Cn1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c2ccccc21)Nc1ccc(F)cc1 408902756 RBCSVMZNHCFNJI-OEAKJJBVSA-N 471.513 5.660 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)c(Cl)c2)N[C@H]1c1ccc(OC)cc1OC 408993711 XEBGGUHSJSZBKL-NRFANRHFSA-N 495.428 5.781 0 40 JKAB C[C@@H]1CCC2=NN(C(=O)COc3ccc(C(C)(C)c4ccccc4)cc3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409055325 KVMAYOAHJFAIPR-ZIYZLLSTSA-N 474.523 5.277 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)N1c1cccc(Cl)c1 409099585 REHPIFYSHGXJCM-BUVRLJJBSA-N 489.358 6.823 0 40 JKAB CCCc1sc2nc(SCc3ccc(F)cc3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409114258 GKZGOHBNOGLIQV-UHFFFAOYSA-N 452.620 6.702 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1OC 409117235 LEHDFGZANDCGLN-HZCOINMHSA-N 454.570 6.253 0 40 JKAB CCOc1cc(CNc2cc(C)ccc2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409129158 FWEJSNOVKCWZRW-UHFFFAOYSA-N 464.820 7.853 0 40 JKAB O=C1S/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)N1CC1CCCCC1 409139226 BUOIPSKGWBYOHX-OGLMXYFKSA-N 480.633 7.459 0 40 JKAB COc1ccc(C(=O)[C@H](OC(=O)c2ccc(COc3cccc(C)c3)cc2)c2ccccc2)cc1 409175716 AWCHAMPUMJAPQM-GDLZYMKVSA-N 466.533 6.364 0 40 JKAB COc1ccc(C(=O)[C@@H](OC(=O)c2cccc(NC(=O)c3ccccc3)c2)c2ccccc2)cc1 409178792 OSYMPPPHPJSGAW-MHZLTWQESA-N 465.505 5.729 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3cn(CC(=O)Nc4ccc(Cl)cc4)c4ccccc34)C2=O)c1 409246854 FIVQNJHDCCFPFY-ZVHZXABRSA-N 498.970 5.335 0 40 JKAB CN(C(=S)Oc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccc2ccccc2c1 409336652 UQRBZUUKBUSLDS-UHFFFAOYSA-N 497.623 7.917 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3Cl)c(Br)c2)cc1 409376992 DHXAILJWUAKIPN-UHFFFAOYSA-N 489.797 6.131 0 40 JKAB O=C(O)c1ccc(-c2ccc(Cl)cc2OCc2ccccc2)nc1COc1cccc(Cl)c1 585265397 LZOMUIPTDMEQEZ-UHFFFAOYSA-N 480.347 6.912 0 40 JKAB Cn1c(C(=O)N2CCCCCOc3ccccc3Oc3ncccc3C2)nc2cc(Cl)ccc21 643562759 PFWIUWAQAWPQMI-UHFFFAOYSA-N 476.964 5.619 0 40 JKAB O=C(NCCCCCO)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCC1)CCCCCO2 643580679 ZWBHANFBSGIIHW-UHFFFAOYSA-N 464.650 5.087 0 40 JKAB COc1cccc2sc(N(c3nc4c(OC)cccc4s3)C3CN(c4nnc(C)s4)C3)nc12 1889211641 IIIVUDODHADGCY-UHFFFAOYSA-N 496.643 5.110 0 40 JKAB CCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(SCC(=O)Nc3ccccc3)nc2s1 641447 HGBJJKVAERXIDT-UHFFFAOYSA-N 455.992 5.394 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nc3sc(C)c(C)c3c2=O)cc1 686579 OPDJOEOGKKRFME-UHFFFAOYSA-N 495.626 5.202 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 726427 LEYPIICMMOXNOP-UHFFFAOYSA-N 450.342 5.686 0 40 JKAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(Cl)cc4)c3N2)c1 884202 YBBATBPFIQZWDV-RTBURBONSA-N 464.875 5.135 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccc(F)cc3)cc2c1 931521 NTSQMOYGQIZXIA-UHFFFAOYSA-N 489.572 5.412 0 40 JKAB COc1ccc(OC)c(NC(=S)NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1 1066858 YBPJPOAIEQTQSW-UHFFFAOYSA-N 466.346 5.101 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)Nc1ccc(Cl)cc1 1221562 OBHOESJLLKFRPA-UHFFFAOYSA-N 450.951 5.083 0 40 JKAB COc1cc2cc(CN(C(=S)N[C@@H](C)c3ccccc3)C3CCCCC3)c(=O)[nH]c2cc1OC 1224985 WDUFZYRWCJZELZ-SFHVURJKSA-N 479.646 5.316 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)nnc1-c1cccs1 1342495 LVIJFDKDIWYOBW-UHFFFAOYSA-N 463.588 5.010 0 40 JKAB Cc1ccc(-c2csc3ncn4c(SCC(=O)N5CCCc6ccccc65)nnc4c23)cc1 1373393 WJVFPRCHJGLHEH-UHFFFAOYSA-N 471.611 5.386 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375424 VXGMSYKYSOKPEU-QHCPKHFHSA-N 476.650 5.462 0 40 JKAB COc1cccc(OC)c1C(=O)Oc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1 1807461 YIBHOAXZDWGILC-UHFFFAOYSA-N 474.509 6.119 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OCc4ccccc4Cl)ccc3c2=O)cc1OC 1924867 NLKIATZURFCQLC-UHFFFAOYSA-N 490.861 6.728 0 40 JKAB biogenic Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccc(C)cc23)cc1 2078753 SFOWECJBYQMGFD-UHFFFAOYSA-N 474.354 6.321 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1c(NC(=O)C(F)(F)F)sc2c1CC[C@H](C(C)(C)C)C2 2182420 VYCBAOJSEFWXRN-LBPRGKRZSA-N 482.524 5.439 0 40 JKAB CCCCc1nc2sc3c(SCc4ccc(Br)cc4)ncnc3c2c2c1CCC2 2212662 VHMNOBOPVZRGDN-UHFFFAOYSA-N 484.488 7.126 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1 2215575 MLNFWXKLZBVBMR-OAHLLOKOSA-N 479.989 6.452 0 40 JKAB CCOc1ccc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2Cc2cccnc2)cc1 2326629 BWNFWZAFGOCPQV-RUZDIDTESA-N 474.948 5.283 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 2411650 WWAQQCWJAKODCQ-GOSISDBHSA-N 483.343 5.161 0 40 JKAB Clc1ccc(-c2nc3c4cnn(-c5ccc(Cl)c(Cl)c5)c4ncn3n2)c(Cl)c1 2418802 WHAIKTJZEDHTKU-UHFFFAOYSA-N 450.116 5.744 0 40 JKAB CSc1nc(NC[C@H]2CCCO2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 2423462 WLVRAZFQRIYCFO-CYBMUJFWSA-N 458.653 5.527 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(Br)c2)N1Cc1ccco1 2425277 HPCGCODQABVJKV-IBGZPJMESA-N 470.706 5.547 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1 2439899 SVVQWHMKAACAGT-UHFFFAOYSA-N 479.581 5.303 0 40 JKAB CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNc3ccc(C4CCCCC4)cc3)cc12 2586509 CRUMTTXTNFUUAS-UHFFFAOYSA-N 454.618 6.671 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 2658030 QUVCQICFVIXMRM-UHFFFAOYSA-N 458.949 5.282 0 40 JKAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccc(F)cc3c2=O)cc1C 2687815 LEDSHVSRZMNLMX-UHFFFAOYSA-N 462.908 5.281 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c([nH]c4ccccc43)c2=O)cc1 2720804 PIXOKRMASXWWGU-UHFFFAOYSA-N 490.972 5.260 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc(Nc2ccc(F)c(F)c2)c2ccccc2n1 2949017 RZWXSRGFXUKKBO-UHFFFAOYSA-N 451.498 6.155 0 40 JKAB Fc1cccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)c1 2974988 OMIOKDUTLRBFQL-UHFFFAOYSA-N 459.322 6.733 0 40 JKAB CC1=CC(C)(C)N(C(=O)c2ccc(F)cc2)c2ccc([C@]3(C)c4ccccc4NC(C)(C)[C@@H]3C)cc21 3139615 AHVFUWHJXQKDDY-GFJKYASSSA-N 482.643 7.814 0 40 JKAB Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 3197619 DZZNXQBYXKGTHN-UHFFFAOYSA-N 455.789 7.087 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 3206119 IRROFRJLNSONSU-UHFFFAOYSA-N 490.837 5.690 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2)nc2ccccc2c1=O 3243411 JLMJETIMRYEYCH-UHFFFAOYSA-N 470.381 5.732 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3ccccc3)c(C(=O)Nc3ccc(Cl)cc3)c2N)cc1 3243428 ALPNXHQBOJKWIV-UHFFFAOYSA-N 461.974 6.519 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(Nc3ccc(C(C)C)cc3)s2)c2ccccc2)c1 3283630 NGPXQCDKBKMYGN-DEOSSOPVSA-N 488.682 7.494 0 40 JKAB O=C(c1ccccc1)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3290137 KUARWGOYBCVOEW-UHFFFAOYSA-N 477.995 7.035 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 3294449 IHPVVTZUHXVAHX-UHFFFAOYSA-N 491.060 6.507 0 40 JKAB O=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)Nc1cc(Cl)cc(Cl)c1 3320449 JKTSNCZPOMSGJV-UHFFFAOYSA-N 468.258 6.475 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2nc3c(s2)CCCC3)cc1OC 3326607 MSGYGYYIJVEPLX-FYWRMAATSA-N 486.597 5.544 0 40 JKAB CCCCCCC(=O)Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 3666358 ZPMZGBKZUKDYAP-QYVZARNFSA-N 479.576 5.959 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1C 4123121 OQJVSZRTADNPRH-UHFFFAOYSA-N 481.375 5.396 0 40 JKAB COC(=O)CC[C@H]1[C@@]2(C)CC[C@@]3(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]3(C)[C@@H]2CC[C@@]1(C)C(C)=O 5742648 DGXAVHZYUWXIIE-BSQCXLTBSA-N 472.754 8.000 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)n2-c2ccccc2)cc1 5928164 CMHODBWYTGRDAS-GOSISDBHSA-N 482.613 6.055 0 40 JKAB CCCCCn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\c1ccccc1 8440425 KPWUIBZQRIAYQT-IZHYLOQSSA-N 455.649 5.424 0 40 JKAB O=C(COc1ccc(-c2ccccc2)cc1)NCCCNC(=O)COc1ccc(-c2ccccc2)cc1 8442658 BAGIVLXRBAEXDM-UHFFFAOYSA-N 494.591 5.101 0 40 JKAB Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1 8586722 JMCHDGGNNIIFPT-UHFFFAOYSA-N 486.593 5.408 0 40 JKAB Oc1cccc(-c2csc(N3N=C(c4ccc5ccccc5c4)C[C@]3(O)C(F)(F)F)n2)c1 8711420 ULVYNMRUFPEWOM-QFIPXVFZSA-N 455.461 5.534 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CN3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cs2)cc1 8727580 MARVOLXKDUJYPR-XMMPIXPASA-N 477.630 5.889 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCCc3ccccc3)CC2=O)c1 8758637 PQKXRGBYTFPSSY-NRFANRHFSA-N 455.558 5.207 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1)c1ccccc1 8810505 ZRJDMRCCWJIFNM-ZDUSSCGKSA-N 467.349 5.424 0 40 JKAB O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1 8831962 UEFOSWFFGYFTRM-UHFFFAOYSA-N 472.500 6.198 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)C1CCC(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1 8875048 BBOGJIZNHOKPRX-UHFFFAOYSA-N 486.182 6.094 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 8900866 VJIWXIQPAZSZDC-UHFFFAOYSA-N 484.166 6.813 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)/C(=C/c1ccccc1Cl)c1ccccc1 8958916 FCDRZFQPNAXYPF-LYBHJNIJSA-N 481.017 5.694 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)Cc3c(C)[nH]c4ccc(OCc5ccccc5)cc34)ccc21 8983487 JPSQXGCRLHOXFL-UHFFFAOYSA-N 487.603 7.364 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)CC1=O 9191965 LTKBUUOWWMGIMS-QGZVFWFLSA-N 466.368 5.921 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(F)cc2)c1C 9208552 OYZDXTUEDCETMQ-IEBWSBKVSA-N 497.640 5.464 0 40 JKAB Cc1cc(=O)n2nc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3C3CCCC3)sc2n1 9257871 LIPHSMLKIXPPIL-UHFFFAOYSA-N 480.663 5.423 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 9295676 FVIMKAKYZANOQR-OYKKKHCWSA-N 497.975 6.693 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(OC[C@H]4CCCO4)cc3)c2)c(C)c1 9338463 OISUWRZQSUCMFP-HSZRJFAPSA-N 494.613 5.223 0 40 JKAB CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 9396769 YUZALVCLQNCTCZ-UHFFFAOYSA-N 466.950 5.173 0 40 JKAB COc1ccc(CCNCC[C@@H](Cc2ccccc2Cl)[C@@H]2CCOC(C)(C)C2)cc1OC 9410365 IOHBCDZCJJMTLK-JTHBVZDNSA-N 460.058 5.944 0 40 JKAB COc1ccccc1[C@@H]1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1C(C)=O 9439035 QHCWOOATFKEGOQ-QHCPKHFHSA-N 471.944 5.555 0 40 JKAB Fc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Br)cc2)N2NC=NC2=N3)cc1 9461805 OLAOPWAHZBAODJ-DHIUTWEWSA-N 475.321 5.392 0 40 JKAB COc1cc(CN(C)CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1OC(F)F 9466721 COKCGRYSDZMCAK-UHFFFAOYSA-N 453.700 5.327 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9510711 ILVVOPFWFDWUPK-FQEVSTJZSA-N 485.323 5.935 0 40 JKAB COc1ccccc1-n1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nc2ccccc2c1=O 9632540 HUJLBQPHTRMUJL-UHFFFAOYSA-N 470.550 5.410 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)N(C)C)c3ccccc3)n2C2CCCCC2)cc1 9646447 RTCSGDCUIZDSKO-QFIPXVFZSA-N 450.608 5.381 0 40 JKAB Cc1sc2nc(CN3CCC(C)CC3)nc(N[C@@H](c3ccccc3)c3nccn3C)c2c1C 9647472 AIMXCYYDCUVTQF-QHCPKHFHSA-N 460.651 5.475 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)NCCC1=CCCCC1 9662014 HOHVGRSNNDSMFX-LJQANCHMSA-N 490.629 5.209 0 40 JKAB CCc1ccc(N2C(=O)N(Cc3ccc(Br)cc3F)c3ccccc3S2(=O)=O)cc1 9664107 XHKSFWYXROXNNT-UHFFFAOYSA-N 489.366 5.486 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2Cc2ccco2)c1 9668416 SLXULXZFINCJKO-NDEPHWFRSA-N 464.521 6.191 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1 9738836 YUJQTPBJQLRDJH-UHFFFAOYSA-N 454.617 5.439 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1)Nc1ccc(F)c(F)c1 9750093 ZJCFRYITBSXKOO-UHFFFAOYSA-N 483.521 5.262 0 40 JKAB COCCn1c(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)nnc1-c1cccc(C)c1 9847312 RGNQEECPZGCKBV-UHFFFAOYSA-N 479.650 5.011 0 40 JKAB COC(=O)c1cc(NCc2ccc(OCc3ccc(Cl)cc3)cc2)ccc1N1CCOCC1 9933548 XDWBLYWBLAOMFG-UHFFFAOYSA-N 466.965 5.154 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nnc4sc5ccccc5n34)[C@@H](c3ccco3)C2)cc1 9957793 NDBKJOGYLRAZJR-LJQANCHMSA-N 489.582 5.016 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2C3=C(CCCC3)C(=O)N2[C@@H](C)c2ccccc2)c1 10058895 LTAUVZGPOPUSSF-WRGVRERRSA-N 462.593 7.359 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)nc3c2)cc1 10120246 NQZJAXYUFTZPPQ-KPKJPENVSA-N 460.486 5.181 0 40 JKAB C[C@@H]1C[C@H](N(C(=O)CSc2ncccn2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 10383953 IUTZOKYSWFITEV-XXBNENTESA-N 484.581 5.375 0 40 JKAB CCOc1ccc(C(=O)c2c(NC(=O)c3cc(-c4ccc(OC)cc4)on3)oc3ccccc23)cc1 11915051 SGCRKIBROATIJX-UHFFFAOYSA-N 482.492 5.978 0 40 JKAB C[C@H](NC(=O)CC12CC3CC(C1)CC(CC(=O)N[C@H](C)c1ccccc1)(C3)C2)c1ccccc1 12383843 VJBFWVLGUJIETD-XMURFTBASA-N 458.646 6.108 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN23)cc1 12555108 FNMTXUAFPUMEGQ-YWEHKCAJSA-N 456.542 5.879 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)ccc1F 12605065 AAEFKJOFCYIOBI-HNNXBMFYSA-N 499.589 5.078 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2c3c(nc4ccccc24)CC[C@H](C)C3)cs1 12682742 NPDVMIFZDZYETL-KRWDZBQOSA-N 485.609 5.663 0 40 JKAB Cc1c(Cl)cccc1NC(=O)Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 12772888 IVLCONLVGKVQOF-UHFFFAOYSA-N 483.804 5.937 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 12783111 QICFZDCNLDKNRT-RUZDIDTESA-N 496.654 5.342 0 40 JKAB C[C@H](SCc1csc(-c2ccccc2)n1)C(=O)Nc1ccc(Br)cc1F 12902649 WNDDWNWUXXTJNO-LBPRGKRZSA-N 451.386 5.972 0 40 JKAB Cc1cc([C@@H]2CCCN2Cn2nc(Cc3cccs3)n(CCc3ccccc3)c2=S)no1 12914073 DQSWVEXXVFQISA-QFIPXVFZSA-N 465.648 5.400 0 40 JKAB FC(F)(F)c1cccc(-c2cc(C3CCN(Cc4ccc(Br)cc4)CC3)n[nH]2)c1 12956789 ROWJSGLEIXVSFJ-UHFFFAOYSA-N 464.329 6.238 0 40 JKAB C[C@H](OC(=O)Cc1cccc2ccccc12)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13095172 VKVFXXQXIIMZJY-AWEZNQCLSA-N 452.482 5.354 0 40 JKAB COC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1cc(C(F)(F)F)ccc1C(F)(F)F 13115865 SHBLPNYDHRLLJE-JTQLQIEISA-N 476.398 5.077 0 40 JKAB COc1ccc2cc(CN(C)C(=O)CSc3nnc(-c4cccs4)n3C3CC3)ccc2c1 13120756 PWYMDJANDWGWDJ-UHFFFAOYSA-N 464.616 5.254 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2[C@@H](C)CCC[C@H]2C)n1-c1ccc(Cl)cc1 13141527 AWNUHKXVZDPQQN-CALCHBBNSA-N 471.026 5.478 0 40 JKAB Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc4c(C)c(Cl)c(=O)oc4c3)c2c1C 13148470 NEAMLEBYJXGIRX-UHFFFAOYSA-N 471.966 5.001 0 40 JKAB O=C(Nc1ccc(SCc2nnc(-c3ccccc3)o2)cc1)Nc1cccc(C(F)(F)F)c1 13350110 IVXHCGVSTBRHLX-UHFFFAOYSA-N 470.476 6.692 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2Cl)cc1 13497747 SWBLEEYAGSJLDH-RUZDIDTESA-N 483.033 5.786 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498176 APDXEUFKDDOGQT-VWLOTQADSA-N 466.578 5.272 0 40 JKAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3Cl)n(C3CCCC3)c12 13525480 DCLSSDNOUALYLX-UHFFFAOYSA-N 455.345 5.024 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)cc1OC 13557532 ATIJNOYHZDTIGZ-XMMPIXPASA-N 498.560 5.950 0 40 JKAB COc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)COc1ccc(Cl)cc1Cl 13769995 AKIVTMSWXDDPBD-NTUVXCKYSA-N 464.389 5.276 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(CC)cc3)n2CC)cc1 13871580 SKCXQALJSDONEJ-QGZVFWFLSA-N 454.596 5.130 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc4ccccc34)n2CC)cc1 13871599 XVIPFHDTMYDAIT-GOSISDBHSA-N 460.603 5.884 0 40 JKAB COc1ccccc1OCCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OC 13893789 HLAYFXZVNGCFDP-UHFFFAOYSA-N 492.597 5.396 0 40 JKAB COC(=O)c1ccc(Oc2ccc(Cl)cc2NC(=O)Cc2ccc(Br)cc2)cc1 14250360 FCHSTAMHQDHYEJ-UHFFFAOYSA-N 474.738 5.863 0 40 JKAB O=C1Nc2c(Cl)cc(Cl)cc2[C@@]1(O)c1sc(NC2CCCCC2)nc1-c1ccccc1 14360591 RUMPFWVFGTYNNO-HSZRJFAPSA-N 474.413 6.050 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Sc1ccc(Cl)c(C(F)(F)F)c1 15127071 JTFZTQBPRLARTD-GFCCVEGCSA-N 480.961 5.037 0 40 JKAB COc1cc2oc3ccccc3c2cc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)C(C)(C)N2C1=O 16042639 YJBPLRKXTSEBOR-OAQYLSRUSA-N 465.509 5.705 0 40 JKAB biogenic C[C@H](NCc1cc(Br)ccc1OCc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 16576139 IFYMWEIRRRAJNT-MPVQEXEOSA-N 488.897 7.376 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nn(CC(=O)NC3CCCCC3)c2=S)cc1 16769295 WYUADNSWAGBFSN-UHFFFAOYSA-N 475.445 6.134 0 40 JKAB O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2 18059297 SSXSYFHMUMARMN-GWEVUABKSA-N 455.838 6.557 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(C)cc2)cc1 19856147 LVQKIARYDLAMHH-UHFFFAOYSA-N 480.630 5.660 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 20112598 AXOZVMHSPZTZPS-QHCPKHFHSA-N 484.621 5.882 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1 20458438 KRNUJCAELDHKCB-OAQYLSRUSA-N 462.428 6.038 0 40 JKAB O=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2c3c(ccc12)OCN(Cc1ccncc1)C3 20650041 ZOERHLPQTHDTIQ-UHFFFAOYSA-N 472.850 5.879 0 40 JKAB biogenic CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(OCc3ccccc3)c2)CC1 21578138 KBQRDZVSEDMAPE-UHFFFAOYSA-N 492.019 5.620 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](CC(C)C)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 21936839 ILXUGLPSHZZHLF-GOTSBHOMSA-N 476.646 5.965 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)cn2C 22237458 HOYRBDNCBBGXMQ-UHFFFAOYSA-N 458.358 5.227 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(-c3nc4cc([C@@H](C)CC)ccc4o3)c2)cc1 22563169 UMZAIAZLABUUHY-PMACEKPBSA-N 456.586 7.539 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 22743349 QNWZXQGUSVFTOL-UHFFFAOYSA-N 485.924 5.431 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 22743416 QBKKLKVUODBWOH-UHFFFAOYSA-N 485.959 5.550 0 40 JKAB O=C(Cc1csc(-c2ccccc2)n1)N[C@H](Cc1ccccc1)c1nc(-c2ccccc2)no1 24979515 HHBKYHGIHKYZMQ-HSZRJFAPSA-N 466.566 5.503 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2cc(C)ccc2C)cc1 28047295 NTMZEBSRIBQMPZ-UHFFFAOYSA-N 485.613 5.549 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccc(CN2CCCC2=O)cc1 30753339 CTUUYTWHBZHYFQ-UHFFFAOYSA-N 499.592 5.015 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1cccc(Cl)c1 32126367 NYHQXTOYWJTBHZ-UHFFFAOYSA-N 457.942 6.428 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccccc1 32685761 UHFIBYGMASQJCE-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB NC(=O)N[C@H](CC(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccccc1F 32794853 RNFYJAUZUBIQBN-YADARESESA-N 478.955 5.008 0 40 JKAB COc1cc(OC)c(OC)cc1CN(C(=O)Cc1csc(-c2ccccc2)n1)C(C)(C)C 32809160 CLKCEMDWOAIJCC-UHFFFAOYSA-N 454.592 5.206 0 40 JKAB O=C(O/C(=C1/CCC(C2=CCCC2)=C1N1CCOCC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1 33403938 RJEJRTIMPJOAPF-RFBIWTDZSA-N 496.434 7.052 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)C2=O)o1 34898106 CUSFGDHLEUFPSM-NVMNQCDNSA-N 478.309 5.870 0 40 JKAB CCOc1ccc(/C=C2/S/C(=N/c3cc(C(F)(F)F)ccc3Cl)NC2=O)cc1OC 35644881 XEZMEUIHCWSMKA-RQZCQDPDSA-N 456.873 5.658 0 40 JKAB O=C(Nc1nnc(-c2ccccc2)o1)c1ccccc1NC(=O)c1ccccc1C(=O)c1ccccc1 39752955 VQMYIIULNKCSFI-UHFFFAOYSA-N 488.503 5.472 0 40 JKAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(N[C@@H](C)c3ccccc3)cc2)C(C)C)c1 40158552 SKGDCNNTDWRLHD-SIBVEZHUSA-N 475.589 5.270 0 40 JKAB FC(F)Oc1ccc(-n2c(-c3ccc(Cl)c(Cl)c3)cnc2SCc2ccccc2)cc1 44088262 VYKMUUUDUMAWJH-UHFFFAOYSA-N 477.363 7.740 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1Cl 44802882 KHTMBDSPROUOKV-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1ccc(C)c(-c2cc3c(SCc4nc(-c5ccc(OC(C)C)cc5)oc4C)nccn3n2)c1 45925479 HZWZSWSZIJPICC-UHFFFAOYSA-N 484.625 7.056 0 40 JKAB Cc1ccc(-c2noc(-c3ccc(NC(=O)[C@@H]4CC(=O)N(c5ccccc5C)C4)cc3)n2)cc1 46018742 GNOSGQDTKYZTJX-OAQYLSRUSA-N 452.514 5.012 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1Cl 51357503 ASCNTANPQOOKPL-UHFFFAOYSA-N 467.953 5.277 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 57641122 ANZOGWRLLCDKGB-SANMLTNESA-N 486.620 5.182 0 40 JKAB C[C@H](Nc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12)c1ccc(F)cc1 67263396 ZOHZCDMUJQAIAS-LBPRGKRZSA-N 487.969 5.137 0 40 JKAB Cc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccccn2)c(F)c1 67295131 JIRNNGFWSDSIQM-ROMGYVFFSA-N 452.283 5.523 0 40 JKAB C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](C=C[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@H]6CC[C@]54C)(OC2=O)[C@H]13 67902772 UVBLDLGZDSGCSN-WOTBUYLKSA-N 454.695 6.540 0 40 JKAB biogenic,in-vitro CCOc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 72328281 NAOCKYHPSYJTAM-UHFFFAOYSA-N 471.991 5.230 0 40 JKAB O=C(CNc1ccccc1Sc1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 89847902 ZHQZNBDXUGRNEF-UHFFFAOYSA-N 470.438 6.926 0 40 JKAB COc1ccc(-c2nc(NC(=O)CC34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)sc2C)cc1 101568230 UTCZRCZQLUICHI-SNTCSEMISA-N 475.452 6.190 0 40 JKAB O=C1/C(=C\Nc2ccc3c(c2)OCO3)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 102567995 XMMCSODVIHBONK-UNOMPAQXSA-N 452.388 5.074 0 40 JKAB CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1cc(OC)c(OC)c(OC)c1 102788806 BBPIBOYVGNQIAL-RUZDIDTESA-N 464.562 5.915 0 40 JKAB Fc1ccccc1C1=NN2[C@H](C1)c1ccccc1OC21CCN([C@@H]2CCCc3ccccc32)CC1 105972756 FUFWQEOWCIULRS-VSGBNLITSA-N 467.588 6.239 0 40 JKAB Cc1cc(C)cc(N(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)c2nc(-c3ccc(Br)cc3)cs2)c1 108912080 CADISRIFAJARQF-SESVDKBCSA-N 495.486 7.680 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3C[C@H]([C@@H]3CCCCC3=O)[C@@H]2C(C)=O)C1 118934272 UYHJDTLDYVVIOI-RRGLQCMKSA-N 470.650 5.330 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@H](C)/C=C/[C@@H](C)C(C)C)CC[C@H]4[C@]3(O)C=C[C@@]2(O)C1 123335167 ZVLCARRIKFQCGO-KJHKSNAVSA-N 472.710 6.067 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C1=O)N1CCCC1 205874685 MPKFKUCBZRPXMD-LFVJCYFKSA-N 472.566 5.078 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1c1cccc(Cl)c1 210198410 ZQOAZZYZISLDFH-CIAFOILYSA-N 456.350 6.813 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C(=O)N1Cc1ccccc1Cl 214084642 NNVDEIQEQFVMTQ-WGOQTCKBSA-N 485.992 7.309 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 222481437 SVBKSTYPMBLRBR-BTYSJIOQSA-N 486.656 5.939 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 222789475 CARHPVDTGRKORW-JOCHJYFZSA-N 481.489 5.949 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)(C)C 222941947 KLGARWALTSOEMO-QGZVFWFLSA-N 479.448 5.828 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 223009920 NJLREEZXFNKZFM-SFHVURJKSA-N 479.448 5.793 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccco1 223363450 BDYUQPSFGIAQFJ-FGZHOGPDSA-N 470.381 6.414 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 223367510 YJORCDZXHALQSN-MRXNPFEDSA-N 485.452 5.699 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n(-c2cccc(Cl)c2)c1C 223372244 VBUWYNDEHPMOKO-KAYWLYCHSA-N 487.072 6.624 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 223406629 ONHOZCUQRCFUET-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)c(Cl)c(C)c1 223441589 LVULLSZAATXICJ-RUZDIDTESA-N 497.010 5.251 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223989571 JZYWBHWIGHEOAG-JWQCQUIFSA-N 489.000 6.131 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccccc1C(C)(C)C 224169215 RPXABBVMAUHFGI-UHFFFAOYSA-N 468.391 6.587 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccccc1C(C)C 224229254 CRHAZVBVAWDOST-UHFFFAOYSA-N 454.364 6.412 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224472160 YFAVOLUYUMVIQU-LOSJGSFVSA-N 474.033 5.769 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 224487985 REYXFYKDUITRRL-QHCPKHFHSA-N 477.432 5.547 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1cc(C)cc(C)c1 224533941 MTWLIKJYPBTHGO-UHFFFAOYSA-N 467.565 7.326 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc(C)c1Cl 224663294 HMSBEMUMWDIODW-SFHVURJKSA-N 477.432 5.465 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224792736 YIYCXNKIZQXFAC-GDLZYMKVSA-N 468.641 5.627 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224795256 VUCAYXBMWTWZGZ-HHHXNRCGSA-N 474.670 5.560 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224977863 YNFCRZKSKUDHHE-GDLZYMKVSA-N 486.631 5.766 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1OC 225183132 YNHBNMPCVBPKGJ-RPWUZVMVSA-N 477.634 5.172 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 225314956 MAFOQHGUMWRWNQ-MUUNZHRXSA-N 488.697 5.785 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 225318760 GJMIYFKCUPUUGT-MHZLTWQESA-N 488.628 5.484 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC(C)(C)Cc2ccccc2)ccc1Cl 225333088 HOARXOUZHJKUBJ-UHFFFAOYSA-N 456.995 5.200 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 225338724 XXCVNPDHGXSOGF-MRXNPFEDSA-N 493.412 5.075 0 40 JKAB S=C(NCCSCc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1 225340350 PELQDOIDIRLVPA-UHFFFAOYSA-N 450.254 5.976 0 40 JKAB Cc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccc(Cl)cc3)n2)cc1 225533435 ALDANPFCHYRLNV-UHFFFAOYSA-N 474.973 5.749 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225566169 JIFBDOMFNDOHEG-VWLOTQADSA-N 479.020 5.030 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C2CCCC2)c1 225677166 PQPVIZKGKZPVQN-CLJLJLNGSA-N 489.645 5.008 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 225697138 HESVNUTXYYFFIX-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB C[C@@H]1Cc2ccccc2N1CCCNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225741041 YAITUYLQLDSKIA-OAQYLSRUSA-N 485.697 6.343 0 40 JKAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1cc(C(F)(F)F)ccc1Cl 225804122 RRUNXNVDKINHDP-UHFFFAOYSA-N 463.765 5.999 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)c2cccnc12 225871095 XZHRQWXUHFWWHS-UHFFFAOYSA-N 471.428 7.561 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225988920 ZDUCPKVXLUKHJE-KDURUIRLSA-N 486.129 6.109 0 40 JKAB C[C@@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1 225997050 IYAFNNPOBKFBPE-MRXNPFEDSA-N 494.492 5.197 0 40 JKAB C[C@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NC3CCCCCC3)n2)C1 226010399 IOSISZYVGHBIGU-IBGZPJMESA-N 464.683 5.242 0 40 JKAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21 226094838 IDFITOXCKOZVFL-UHFFFAOYSA-N 493.429 5.314 0 40 JKAB COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 253617326 RHWCHIRIOBZLHF-SCLNFQNISA-N 488.665 5.484 0 40 JKAB COc1cccc(C(=O)O)c1OCC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)c1ccccc1 257215152 COXRBTFBVVKQIZ-KRWDZBQOSA-N 453.922 5.216 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccc4ccncc24)C3)cn1 257223519 DXSKBNHNJZLOND-ZEQRLZLVSA-N 464.569 5.751 0 40 JKAB CCN(CC)CCC[C@@H](C)NC(=O)[C@@]1(Cc2cccc(-c3ccccc3OC)c2)CCCO1 257224523 FCDYLUKSDFMZAY-DFHRPNOPSA-N 452.639 5.081 0 40 JKAB COc1ccccc1[C@@H]1CN(Cc2cccc(-c3ccccc3F)c2)C[C@]12CCCCC(=O)N2 257230706 GDNGOPUXICYVSE-ABYGYWHVSA-N 458.577 5.530 0 40 JKAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4ccc5ncccc5c4)CC3)CO[C@H]21 257283184 OXCRDMXUHUCUJI-JYFHCDHNSA-N 486.612 5.805 0 40 JKAB Cc1ccc(C(=O)NS(=O)(=O)c2cccc(Br)c2)c(OCc2cccc(Cl)c2)c1 257287077 POJRJOKARKNURT-UHFFFAOYSA-N 494.794 5.109 0 40 JKAB Cc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2cccc(Nc3ncccn3)c2)C1 257307141 SXJBUYFHQAQUCF-NRFANRHFSA-N 466.545 5.131 0 40 JKAB CCn1c(-c2ccc(Cl)c(Cl)c2)c(C)s/c1=N\C(=O)c1cc(Cl)ccc1OC 408563298 VEDCKZDWNYFPJP-GFMRDNFCSA-N 455.794 6.255 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(Cl)cccc3Cl)c(Cl)c2)cc1 408582588 DLANXMMAJZVANG-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(=O)(=O)c2ccccc2)cc1 408618823 GZHXBYKKOFPTEE-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB COc1cccc(Oc2ccc(NC(=O)c3cc(Br)c(OC)c(OC)c3)cc2)c1 408621643 OXSTVVDHAPFNFG-UHFFFAOYSA-N 458.308 5.520 0 40 JKAB CCc1nnc(S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)O)o1 408632189 OOYNJWMRZCIBKG-OCKHKDLRSA-N 474.369 6.160 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)cc1 408644428 FQKFAIBOLFGNAW-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3c(C)cccc3C)nc2-c2ccc(Br)cc2)cc1 408698533 QROMBIKKDNEEHI-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(NC(=O)[C@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)c1 408750817 RZWPEFZZUUQLOF-JVAKMFGZSA-N 496.610 5.067 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O 409059015 QJMFCKQQZDRTCZ-UNOMPAQXSA-N 464.356 6.004 0 40 JKAB CCCc1sc2nc(SCc3ccc4ccccc4c3)n(-c3ccc(F)cc3)c(=O)c2c1C 409115894 LNCCNDIDJPFSSI-UHFFFAOYSA-N 474.626 7.293 0 40 JKAB CC(C)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409132181 OZYWAKRQCBNLGU-UHFFFAOYSA-N 477.413 5.951 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)O[C@@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)cc1 409177922 DULFDYSUMFFFNA-SSEXGKCCSA-N 480.560 6.672 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)Nc1ccc(F)c(Cl)c1 409225984 SAXAMPCFESGPPD-VIZOYTHASA-N 458.820 5.173 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1cccc(Cl)c1Cl 409229267 MJRKYHUEBUKIKZ-UHFFFAOYSA-N 477.413 5.086 0 40 JKAB Cc1ccc(CN(CCC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(C(C)C)cc2)O3)cc1 585267113 JJWUHIUDNUQNPM-WJOKGBTCSA-N 485.624 6.172 0 40 JKAB CCCCC(=O)N1CCCCN(C)C(=O)c2cc(Cl)ccc2OC[C@H]1Cc1ccccc1 643560871 FPYNHCFWTJRLRU-JOCHJYFZSA-N 457.014 5.215 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cnc4ccccc4c3)CC2)C1 643570482 GXOJLSBAZSEWON-UHFFFAOYSA-N 457.618 5.194 0 40 JKAB Cc1nc(C(=O)N2CCCC[C]2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1 1560406271 WJVQUIUUKATJGC-UHFFFAOYSA-N 476.553 5.592 0 40 JKAB COc1cc(CN2CCC(N3C(=O)NCCc4ccccc4[C@@H]3c3ccccc3)CC2)cc(OC)c1 1615530061 QBMUTJJPOIBADT-LJAQVGFWSA-N 485.628 5.026 0 40 JKAB CSc1cccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 622516 DRUJDUZKEZTFPO-UHFFFAOYSA-N 475.035 5.200 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccccc3n2)cc1 671765 PLZOTDCVMPZKCR-UHFFFAOYSA-N 491.513 5.892 0 40 JKAB COc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)c2ccccc2)cc1OC 684692 LXLZLXRMLRMAOO-VWLOTQADSA-N 486.553 5.016 0 40 JKAB C[C@@H](Sc1nnc(CNc2ccc(Cl)cc2)n1C)C(=O)Nc1cccc2ccccc12 906752 KKXOENMMGDSKSG-OAHLLOKOSA-N 451.983 5.353 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 928719 LAAZQEAAINZUPH-UHFFFAOYSA-N 454.555 5.529 0 40 JKAB COc1ccc(NC(=O)c2ccccc2Oc2ccccc2C(=O)Nc2ccc(OC)cc2)cc1 1022671 FQEVVLMQTGZYTO-UHFFFAOYSA-N 468.509 6.001 0 40 JKAB CCc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(F)cc2)cc1 1333071 DYOGLJGPRBMISO-RUZDIDTESA-N 472.495 5.344 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)CCC3)cc1OC 1380150 WTKGOCMHQBBNLD-MHZLTWQESA-N 488.584 5.232 0 40 JKAB CCCCCCc1cc2c(=O)c(-c3ccc(Cl)cc3)coc2cc1OC(=O)C(CC)CC 1771692 RPZGGIBYTGMTON-UHFFFAOYSA-N 454.994 7.578 0 40 JKAB biogenic CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCc1ccccc1-3 1837257 VBWSIFQHDZHDKX-UHFFFAOYSA-N 460.668 7.194 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccc(Cl)c(Cl)c1 1878422 WDGJRAMKSFDUFC-UHFFFAOYSA-N 452.124 7.361 0 40 JKAB O=C(Oc1ccc([C@@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc1)c1cccc(Br)c1 2053253 VXYJGOBSPYWDSX-HXUWFJFHSA-N 483.387 5.463 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)c3c(C)n(C)c4ccccc34)c(Cl)cc12 2118578 HOFJIJDZFYXJJM-UHFFFAOYSA-N 485.967 6.407 0 40 JKAB biogenic COc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc23)cc1 2146113 AXDNVJUWFUHSGZ-UHFFFAOYSA-N 476.481 5.022 0 40 JKAB biogenic CC[C@H](Oc1ccccc1)C(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 2154324 FNFSMWHMWKQJMH-MHZLTWQESA-N 492.531 6.076 0 40 JKAB O=C(CSc1nc2ccccc2s1)Nc1ccc2nc(SCc3ccccc3)sc2c1 2188730 BRHWOWYAVJYPSY-UHFFFAOYSA-N 479.677 6.929 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)c(F)c2)cc1OC 2224365 NNUIZEJUBGXWEP-JWQCQUIFSA-N 490.922 5.301 0 40 JKAB CCOc1ccc(-c2nnc(Nc3ccc(C(=O)Nc4ccccc4)cc3)c3ccccc23)cc1 2225306 YQCVPNLRYDNSRG-UHFFFAOYSA-N 460.537 6.691 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 2338012 RHNZUJWXMQKZCS-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3nc(NC(=O)COc4ccccc4)nc3N2)cc1 2433355 KUTOZWNONXJLHE-XZOQPEGZSA-N 489.963 5.104 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2[C@@H]2CCCC[C@H]2C)cc1 2629159 SAGDAXHENVMJGN-QVKFZJNVSA-N 480.634 5.827 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(=O)OC)C1 2751502 IMCAXQHVYKBMSS-AWEZNQCLSA-N 464.425 6.091 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12 2886658 SXSRTFLNFFSSFL-UHFFFAOYSA-N 496.563 7.198 0 40 JKAB O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)c1cccs1 2889070 OSESZZKKKOZEGF-UHFFFAOYSA-N 466.634 6.212 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1 3311729 YDGVLZQHKUNXCU-UHFFFAOYSA-N 476.690 7.095 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(C)n1C[C@@H]1CCCO1 3326250 CYRIKPLXLUDUJF-QHCPKHFHSA-N 484.625 5.778 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(C(C)C)cccc3C(C)C)CC2)cc1C 3404067 DRJVKNGSPSRXTF-UHFFFAOYSA-N 456.652 5.590 0 40 JKAB O=c1c2ccccc2nc(SCc2coc(-c3cccs3)n2)n1-c1ccc(Cl)cc1 3446143 UKJKPBKYGWOWIS-UHFFFAOYSA-N 451.960 6.048 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Br)cc2)nc2c1c(-c1ccccc1)nn2-c1ccccc1 3642161 VWZZRLDNJROSLK-UHFFFAOYSA-N 494.314 7.536 0 40 JKAB O=C(c1ccc(Cl)cc1)c1noc(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1 3848861 ZVHPWPNCXKJAIJ-UHFFFAOYSA-N 458.322 5.712 0 40 JKAB biogenic O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cccc2c(Br)cccc12 4109843 ITGUDYATOYRHOV-UHFFFAOYSA-N 477.324 6.864 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1 4123124 QFSOHNJUUMMMPG-UHFFFAOYSA-N 497.374 5.178 0 40 JKAB C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)C1 6115954 AZIPMXAUJZSPTQ-KBPBESRZSA-N 465.406 5.220 0 40 JKAB CCOC(=O)c1c(Nc2cccc(C(=O)OC)c2)nnc(-c2ccccc2)c1-c1ccccc1 6144183 ZUYUNPWTSCCDIE-UHFFFAOYSA-N 453.498 5.518 0 40 JKAB C[C@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1)c1ccccc1 6283112 XTASMASSVPYUPD-SFHVURJKSA-N 477.630 5.070 0 40 JKAB CCOCCCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccccc2c1=O 6600198 VZGQXDWVOIPPJZ-UHFFFAOYSA-N 499.942 5.226 0 40 JKAB CCCCCCN(CCCCCC)C(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 8396619 NDOMGBPDHQHAJG-UHFFFAOYSA-N 457.083 8.220 0 40 JKAB Cc1ccccc1N(C(=O)Cc1c[nH]c2ccccc12)[C@H](C(=O)NC1CCCCC1)c1ccco1 8686455 AEHUUQWOZHCKQZ-NDEPHWFRSA-N 469.585 5.835 0 40 JKAB aggregator COc1ccccc1CN1CC(=O)N2C[C@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789097 IDLGLFLPTPHIPZ-MNNSJKJDSA-N 499.998 5.062 0 40 JKAB biogenic O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(Cl)cc1 8832571 DHYRTNLBMBQRSB-UHFFFAOYSA-N 454.357 5.208 0 40 JKAB CCc1ccc2oc(C(=O)Nc3c(C(=O)Nc4cccc(C)c4)oc4ccccc34)cc(=O)c2c1 8917633 CNMGTRSNIDLFAQ-UHFFFAOYSA-N 466.493 5.915 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(-c4ccccc4)cc3)c3cc(Cl)ccc32)cc1 8922669 YARFHRJIPMQTJH-SSEXGKCCSA-N 481.979 6.323 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3c(C)c(C)c(C)c(C)c3C)c3cc(Cl)ccc32)cc1 8922893 SDEYMSUKGQJOOB-GDLZYMKVSA-N 476.016 6.198 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2cccc(Cl)c2C)c1C 8926535 QBEZHHKZQVGUQL-UHFFFAOYSA-N 460.914 5.449 0 40 JKAB COc1ccc(OC)c(NC(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]32)c1 9033908 XROJELMJOPWTCH-XNFLFYSQSA-N 464.650 6.659 0 40 JKAB biogenic COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3cccc(Cl)c3)s2)cc1 9062330 CRNLLCUZEXOHIL-UHFFFAOYSA-N 464.934 5.372 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1 9064718 PYBFBEVBSYAWQB-UHFFFAOYSA-N 467.550 6.092 0 40 JKAB COc1cccc(NC(=O)CSc2ncnc3c2sc2nc(-c4ccccc4)c4c(c23)CCC4)c1 9086551 UAFHWMARCGPGEH-UHFFFAOYSA-N 498.633 6.135 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)CCCC4)cc1Cl 9369278 CHPUTEILFWWWHD-UHFFFAOYSA-N 454.020 6.700 0 40 JKAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccccc4F)n3C3CC3)c2C)no1 9465100 MPJGRNOVVGNOGM-UHFFFAOYSA-N 451.527 5.098 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1cccc(C(F)(F)F)c1 9569405 JKBVAQUKHJPLNA-UHFFFAOYSA-N 460.477 5.099 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c2ccccc2S1 9620303 MDWIOPAXVCCXCO-HNNXBMFYSA-N 456.662 5.275 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1ccc(Cl)cc1 9632646 DRBIQNJWUUNIDK-UHFFFAOYSA-N 464.934 5.047 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1Cl 9633115 XVKHPDGHRATUOY-UHFFFAOYSA-N 477.369 5.006 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccc(O)cc2)cc1 9679199 IPDPKWDUNHWCSI-QHCPKHFHSA-N 460.331 5.603 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)Cc1ccsc1)Nc1ccc(Cl)c(C(F)(F)F)c1 9712121 PMOGVJTZCREKNS-UHFFFAOYSA-N 456.873 5.223 0 40 JKAB O=c1cc(CSc2nc3ccccc3s2)nc(Nc2ccc(Oc3ccccc3)cc2)[nH]1 9846909 WLBFURDXZOHKGE-UHFFFAOYSA-N 458.568 6.208 0 40 JKAB O=C(CSc1nncn1C1CC1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2 9910194 XKLKLWFZSXFETP-UHFFFAOYSA-N 488.038 5.190 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc(OC[C@@H]2CCCO2)c(Br)c1 9925404 WVBCXDVJYRBUEG-HNNXBMFYSA-N 455.146 5.022 0 40 JKAB CC(C)Cn1nc(C(=O)Nc2nc3ccc(SC(F)F)cc3s2)c2ccccc2c1=O 9963548 IKLOCJSWOVZKSQ-UHFFFAOYSA-N 460.531 5.229 0 40 JKAB Cc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1C 10058831 ZBIBDBHJRVAOFT-SANMLTNESA-N 478.386 5.382 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3C)nc(N[C@@H](C)C(=O)Nc3ccccc3F)n2)c(C)c1 10059969 KUYIKDHPZSIRLB-FQEVSTJZSA-N 499.594 6.171 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)COc4c(C)cc(Cl)cc4Cl)cc3)oc2cc1C 10120459 HPPHVAHARHEIRP-UHFFFAOYSA-N 469.368 6.422 0 40 JKAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)N(Cc1ccccc1)Cc1ccccc1)S(C)(=O)=O 10328554 QKAVUQJVRJRSFT-HXUWFJFHSA-N 471.022 5.032 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1 10331731 RODHZQKWJDVAIJ-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1 10334239 XCKAOKWJESAJOH-UHFFFAOYSA-N 498.048 5.687 0 40 JKAB COc1cccc(Oc2cnc(N)nc2-c2ccc(OCc3c(F)cccc3Cl)cc2O)c1 11866380 JCTVJRJNTFKQOF-UHFFFAOYSA-N 467.884 5.604 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2ccc(C)cc2C)cc1 12252842 OPGBXIYLLSWERN-UHFFFAOYSA-N 491.638 5.566 0 40 JKAB COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccc(F)c(Cl)c1 12371100 UTEZTYBRNJDSAW-LADGPHEKSA-N 480.923 5.236 0 40 JKAB biogenic,in-vitro COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1Cc1ccccc1 12494071 RTANINZNZFVJML-UHFFFAOYSA-N 464.978 5.386 0 40 JKAB CSc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Br)o1 12786105 FHZGTIAJONEEAJ-NSHDSACASA-N 450.383 5.340 0 40 JKAB COc1cccc([C@H]2c3sc(=O)n(Cc4ccccc4)c3SC[C@@H]2C(=O)Nc2ccccc2)c1 12861511 WEWSTZYBRBPWNV-XZOQPEGZSA-N 488.634 5.459 0 40 JKAB O=c1c2ccccc2nc(SCc2nnc(-c3ccc(Br)cc3)o2)n1C1CCCC1 12915761 MNIYYSKMZRHFNN-UHFFFAOYSA-N 483.391 5.616 0 40 JKAB O=C(Nc1ccc(Br)cc1Br)c1cccc(OCc2cscn2)c1 12973234 ZNTFMHNBNOXINM-UHFFFAOYSA-N 468.170 5.499 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)NCc3ccc(C(=O)N4CCCC4)cc3)cc12 12997975 RCXXNHLUXWJQQP-UHFFFAOYSA-N 479.005 5.215 0 40 JKAB CC(C)(C)CC(=O)Nc1cc(Cl)c(NC(=O)c2ccc(S(C)(=O)=O)cc2)c(Cl)c1 13009411 AMELNWAUPVELCN-UHFFFAOYSA-N 457.379 5.024 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)sc(C(C)=O)c1C 13086442 UFPDCIMVZSGTSZ-UHFFFAOYSA-N 494.598 5.105 0 40 JKAB Cc1ccc(-c2csc(NC(=O)[C@@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)n2)cc1 13135081 WFHOUXUQBREKPX-CQSZACIVSA-N 470.645 5.294 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500437 VPCXPJMFQASSSQ-VWLOTQADSA-N 474.609 5.321 0 40 JKAB O=c1oc2c3c(ccc2cc1-c1ccc(OC(F)(F)F)cc1)OCN(Cc1cccnc1)C3 13689365 QNTJPUFARJTBEZ-UHFFFAOYSA-N 454.404 5.106 0 40 JKAB CC[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716549 MVDHGHLLJGAYLV-SFHVURJKSA-N 462.921 5.159 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3Cl)[C@H]2C(=O)N1c1c(Cl)cccc1Cl 13749130 VFFXYHZJXFSTJB-SVFBPWRDSA-N 473.743 5.698 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)c1ccccc1 14128572 KAJVGPWRABYECR-JOCHJYFZSA-N 462.525 6.030 0 40 JKAB CC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 14200826 IOMWFOUWANXKEN-INIZCTEOSA-N 470.447 5.566 0 40 JKAB Cc1c(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cccc1-c1nc2ncccc2o1 14270429 HHOYBPZDZVWEJU-UHFFFAOYSA-N 460.559 5.360 0 40 JKAB Cc1n[nH]c(C)c1NC(=O)c1cccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 14404566 OYGNJRXSHNYUQV-UHFFFAOYSA-N 459.358 6.053 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccc(F)cc3)nc2C(=O)Nc2ccccc2)cc1 15860675 XFDGHVPRDFASMU-UHFFFAOYSA-N 461.587 6.620 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Sc2ccccc2)c(C)c1 16267553 QRYUQFDHRVEJTA-UHFFFAOYSA-N 454.617 5.022 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Oc2ccccc2Cl)cc1 16303358 REWKPWKTLZEMCN-OAQYLSRUSA-N 489.424 6.276 0 40 JKAB O=C(NC[C@H]1CCC[C@@H](CNC(=O)c2ccc(Cl)cc2Cl)C1)c1ccc(Cl)cc1Cl 16384930 FEDGYOJIMXIGMT-OKILXGFUSA-N 488.242 6.266 0 40 JKAB O=C(COc1ccccc1)NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 16490668 UFJLOFJTAQRRFV-UHFFFAOYSA-N 472.353 5.694 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)N2C(=O)CCSC2=N1 16729335 PGUCAPWWZHVVBI-HXUWFJFHSA-N 461.370 5.387 0 40 JKAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(Cl)c5)no4)ccn3n2)cc1 16842321 TXNXAPKDVJCVRF-UHFFFAOYSA-N 475.936 5.094 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C)cc2)cc1Cl 20105069 KUVRZTIKGGDGKX-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB Cc1ccc(C2=C(Cl)/C(=C\CN3CCOCC3)[C@@H](c3ccccc3)c3ccccc3O2)cc1 20171506 TXANAMIQWJXMDT-MFCBUNOESA-N 458.001 6.386 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1 20449474 XBGSPIXGEBOFRB-KRWDZBQOSA-N 452.551 5.341 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c(Cl)c1Cl 20483393 NUPNYYILYMZDST-UHFFFAOYSA-N 492.424 6.331 0 40 JKAB Brc1ccccc1-c1nnc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)o1 21121952 FVWCCUULUSNHFU-UHFFFAOYSA-N 495.362 5.086 0 40 JKAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Br)c4)ccc3o2)c1 21579565 KYRLPLPUVLTWCR-UHFFFAOYSA-N 482.359 5.393 0 40 JKAB CCn1cc(C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c(=O)c2cc(C(F)(F)F)ccc21 22236981 NEEASYIOFPAPSK-UHFFFAOYSA-N 477.486 6.420 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)[C@]2(C)CC2(Cl)Cl)cs1 23555399 XMECZMGXMVGQOV-INIZCTEOSA-N 467.296 5.474 0 40 JKAB Cc1ccccc1-n1c(SCc2nnc(-c3ccccc3Cl)o2)nc2cc(Cl)ccc2c1=O 24670668 RPYBIAORKMNPJO-UHFFFAOYSA-N 495.391 6.343 0 40 JKAB COc1ccccc1CN(Cc1cccs1)C(=O)c1cccc(OCc2cscn2)c1 27451908 ICKDJENVMZGUPK-UHFFFAOYSA-N 450.585 5.635 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)no2)cc1 27579980 NVYWXCNXKKKKML-UHFFFAOYSA-N 455.539 6.578 0 40 JKAB CCCCCCOc1ccc(Cl)cc1/C=C1\C(=O)N(c2ccc(C(=O)OC)cc2)C(=O)N=C1O 33614245 XBARWCGWJBBGNQ-HKWRFOASSA-N 484.936 5.592 0 40 JKAB O=C(COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1Cl)Nc1ccc(Cl)cc1 34716314 OJLISWYSNKIZNF-UHFFFAOYSA-N 493.390 7.415 0 40 JKAB Cc1ccccc1C(=O)c1c(NC(=O)CN2CCN(c3ccccc3F)CC2)sc2c1CCCC2 35288775 LGQQJAOKANXMMB-UHFFFAOYSA-N 491.632 5.066 0 40 JKAB O=C1N/C(=N\c2cc(C(F)(F)F)ccc2Cl)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 35646588 FXVJHBBZSHQXSZ-ZDLGFXPLSA-N 493.850 6.419 0 40 JKAB COCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@H]1[C@H]([C@H]3CC[C@@H]1C3)[C@H](c1ccccc1)N2 36008079 CLBXEIKJMFXLKR-GZQHLIMVSA-N 495.623 5.612 0 40 JKAB C[C@H](CCc1ccccc1)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2CCc2ccccc2)C1=O 43741081 FITVVARDQARDLR-RNOQYBQRSA-N 491.635 5.459 0 40 JKAB biogenic CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 44840152 PESSXMJWZAHSRZ-FQEVSTJZSA-N 479.385 5.590 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccc(OC)cc1 44901200 QXSYZXMXZISPHY-HSZRJFAPSA-N 487.021 5.647 0 40 JKAB c1ccc(SCc2nc(N3CCN(Cc4ccccn4)CC3)c3c4c(sc3n2)CCC4)cc1 57318505 VLSXBVPIJBLNLH-UHFFFAOYSA-N 473.671 5.190 0 40 JKAB CC(C)(C)OC(=O)N[C@@H]1CCc2nc(-c3ccncc3)nc(Nc3ccc(Cl)cc3)c2C1 57774944 FXQKMWXWYCFHEW-GOSISDBHSA-N 451.958 5.318 0 40 JKAB Cc1ccc(-n2nc(-c3nc(-c4cccc(Br)c4)no3)c3ccccc3c2=O)cc1C 64950036 AEYKIINXEZOVKW-UHFFFAOYSA-N 473.330 5.482 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)NCc1cc(F)ccc1Br 68734795 DOHPAHKWVHWSEP-UHFFFAOYSA-N 471.157 5.378 0 40 JKAB Cc1cc(C(=O)CSC2=N[C@H]3SC=C(c4ccccc4)[C@H]3C(=O)N2C)c(C)n1-c1nccs1 70503712 WJXWWJWPPAIRFR-RTWAWAEBSA-N 494.667 5.025 0 40 JKAB COC(=O)c1ccoc1COc1cccc2c1N(C(=O)Cc1nc(-c3cccs3)oc1C)CCC2 72296346 GWTCYTFEFSQBST-UHFFFAOYSA-N 492.553 5.192 0 40 JKAB O=C(c1cnc2ccc(Cl)cc2c1N1CCN(c2ccccc2Cl)CC1)N1CCCCC1 72328398 BDGGNYPWSHDOAX-UHFFFAOYSA-N 469.416 5.494 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cccc(Br)c2)n2c(nc3ccccc32)N1 72332434 VSKHVRSVDXGHLF-XMMPIXPASA-N 487.401 6.343 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@H]1c1cccc2ncccc12 79046981 POFYSLJVTURJLH-SANMLTNESA-N 458.521 5.441 0 40 JKAB CNC(=S)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@H]1c1cccc(C)c1 95116096 JWTLNKPPQQACMU-QHCPKHFHSA-N 452.583 5.159 0 40 JKAB Cc1ccc(-c2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)nc3ccc(Cl)cc23)cc1 95116660 XPWMCONDHXCPGK-UHFFFAOYSA-N 456.977 6.628 0 40 JKAB CCCOc1c2cccc1Cc1cccc(c1)Cc1cccc(c1OCCC)Cc1cccc(c1)C2 95871254 IKYWJJCYIHDDBB-UHFFFAOYSA-N 476.660 7.941 0 40 JKAB Cc1ccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(C)cc2C)cc1 100031196 CJXPKDUGMDGRPS-DPZBCOQUSA-N 492.044 6.065 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)n2)cc1 100292417 WIECDOAJJPVRIM-MWTRTKDXSA-N 479.568 5.690 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@@H](C2)CC(c2csc(NC(=O)c5ccc(Cl)cc5Cl)n2)(C4)C3)cc1 100491620 VTNVBHLOHCWTKW-IIBVMAJTSA-N 497.491 7.800 0 40 JKAB O=C(COc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1 102531814 WFABTQXSKDAQHT-RGXZNCPUSA-N 451.522 5.151 0 40 JKAB Cc1cccc(C)c1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103912109 ZSLVTXRNWBAKHC-LFDSPBCOSA-N 473.998 5.255 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(F)cc1 107027215 UOHAYQAZSSPGGM-UHFFFAOYSA-N 458.371 6.795 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)[C@@H]1C[C@H]2CC[C@H]1C2 108940489 QCVLMKQVOWKXFW-DVZHBHJUSA-N 472.558 5.213 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C[C@@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1 110553463 QLAPZMCIXHIEOF-PPJWLVRDSA-N 462.461 6.361 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3OCC(=O)O 118929365 GFIJGEUKERLGTC-AKEVEVDHSA-N 460.699 6.468 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2Cl)cc1 216376636 FRTLPRAJZKOKCA-UHFFFAOYSA-N 483.033 5.544 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 222503424 VOTKJUMTIYBCQF-FDDCHVKYSA-N 477.070 5.553 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223147219 LXOBEFCNPAWTRC-HXUWFJFHSA-N 453.435 5.419 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 223368760 XLSUWRUEOBGTRA-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 223437322 DHELNGQYBPPFHZ-QHCPKHFHSA-N 450.554 5.080 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 223497018 LCXJDNSGPKXQQH-AREMUKBSSA-N 476.592 5.104 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 223515500 RMOGSSVNPOEFLQ-NEKDWFFYSA-N 491.075 6.136 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 223588204 UQODGRPISGGSGO-SFHVURJKSA-N 485.477 5.830 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 223610441 JRFMUPIJECZLGW-HSZRJFAPSA-N 461.071 5.605 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1 223995153 QSAXBOQGYFGWMC-JWQCQUIFSA-N 459.619 5.524 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1C 224108723 IEWHXGQDKRYDSQ-MHZLTWQESA-N 472.629 5.157 0 40 JKAB COc1cc(NC(=O)c2ccc(OC)c(COc3ccc(Cl)cc3)c2)c(OC)cc1Cl 224164133 JMXQJLSUZVHYEQ-UHFFFAOYSA-N 462.329 5.851 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224178122 PMLXJEAMDCEQRP-GOSISDBHSA-N 481.489 5.725 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C)cc1 224227665 UKNMDVIZEOCYHF-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224287202 ROAMVSFTJGFPSX-AREMUKBSSA-N 476.592 5.068 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224355264 NMNSTPPJSDXWAD-HSZRJFAPSA-N 491.459 5.855 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccn(C(C)(C)C)c3)cc2)cc1 224734663 NCVLWULZLVCXGR-SVBPBHIXSA-N 498.652 6.616 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COCc1ccccc1 224748039 SYDZERBAVVNLNN-UHFFFAOYSA-N 464.776 7.015 0 40 JKAB CC(C)c1ccccc1N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)S(C)(=O)=O 224840319 MMTKNQHSRKWJQH-UHFFFAOYSA-N 450.604 5.247 0 40 JKAB CC[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224889788 OTZQAQRWQQNMBB-MRXNPFEDSA-N 485.311 5.075 0 40 JKAB COc1cccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)c1OC 225050382 OXRQTRZHXLNRNN-UHFFFAOYSA-N 456.376 5.407 0 40 JKAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccccc1SCc1ccc(Cl)cc1 225058785 QNISOSHPDGXNFK-GOSISDBHSA-N 452.019 6.917 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 225119272 RQVWQNKDDKZGAT-AREMUKBSSA-N 450.623 5.410 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)cc1 225169153 RLYWVTJNAJRVSR-HXUWFJFHSA-N 454.586 5.194 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)CSCc2ccc(Cl)cc2F)c1 225496364 BPCSPALGUKSCLL-UHFFFAOYSA-N 466.361 6.805 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 225639136 MBSSXJBGRLALMX-XXBNENTESA-N 461.071 5.604 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1 225664945 KFDHVZYKLDOZJA-UHFFFAOYSA-N 478.658 5.324 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225747616 FTEDPJNZYRKSPF-NDEPHWFRSA-N 456.630 5.340 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)Nc1nnc(SCc2ccccc2)s1 225864895 CBSKVXUOYYPTSG-UHFFFAOYSA-N 486.416 5.764 0 40 JKAB C[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1 225923143 HVVJPJGFVAHIIQ-CQSZACIVSA-N 476.433 5.766 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(N3CCC(C)CC3)cc(N3CCc4ccccc4C3)n2)cc1 225943741 ZDRKLLWWXJUURW-UHFFFAOYSA-N 486.689 5.071 0 40 JKAB COc1ccc([C@@H](CC(=O)c2ccc(Br)cc2)N2CCc3ccccc3C2)cc1 226758381 SCMIJOJMKPHWJF-XMMPIXPASA-N 450.376 5.830 0 40 JKAB C/C(=C\CC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 253623391 JHTCFCGNHFWDBQ-VCEITHGNSA-N 484.677 6.817 0 40 JKAB biogenic,in-vitro CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]21C 256447740 USLXSBTYECTZSS-FHNIFWJFSA-N 476.742 5.161 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@@H](c4nccnc4Oc4cccc(C)c4)C3)CCOCC2)cc1 257206211 BCKFFOXLHJVWQN-HSZRJFAPSA-N 471.601 5.340 0 40 JKAB O=C(c1ccc(Cc2ccc(F)cc2)nc1)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257215173 CPBDJMCZXPFXMA-VWLOTQADSA-N 459.496 5.507 0 40 JKAB CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2)C[C@H]1Cc1ccc(F)cc1 257271778 MZTHPKGAMYJHAN-RUZDIDTESA-N 462.609 5.110 0 40 JKAB Cc1cccc(Oc2ccc([C@@H]3CCCCN3C(=O)c3cccc(CN4CCCC4=O)c3)cn2)c1 257273080 NFEAVAWKOJVXFL-SANMLTNESA-N 469.585 5.672 0 40 JKAB COc1ccc(CN(Cc2ccc(C(C)C)cc2)C(=O)COc2c(OC)cccc2C(=O)O)cc1 257296403 RCRDUUQGHQGMEW-UHFFFAOYSA-N 477.557 5.133 0 40 JKAB Cc1c(C(=O)N2CCCC[C@H]2C[C@@H](NC(=O)C(C)(C)C)c2ccccn2)oc2ccc(Cl)cc12 257304145 SKGKAIQYJWGLSF-SIKLNZKXSA-N 482.024 6.078 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@H](C)C3)c(Cl)c2)c(C)[nH]1 260924250 SRBRIUGJRRLIJD-BZXROKRSSA-N 494.108 6.339 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 408545443 QFSJUHMDHOWGRY-UHFFFAOYSA-N 494.414 5.496 0 40 JKAB O=C(CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1)Nc1ccccc1C(F)(F)F 408563662 WGDMOUPHCILAFI-UHFFFAOYSA-N 487.261 5.553 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2ccc(Cl)cc2C)cc1 408604820 IKVGJIKTUYEOOD-UHFFFAOYSA-N 487.021 5.578 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)c(Cl)c1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408650508 FTKFDUFRLIHWQD-LMHXZZLNSA-N 489.185 6.091 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccc(Cl)cc1Cl 408661627 RCNZXEQJMDXLJL-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(F)cc2)c1C 408695029 OFJYAOWWGKXGJB-UHFFFAOYSA-N 478.527 6.735 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cc(Cl)ccc3C)n2)cc1C 408695385 QHTKIIBAMZBSAW-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCCCCOc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)N=C3N=CNN32)cc1 408704296 LKWFIBMPDHVAIA-JOCHJYFZSA-N 451.958 5.081 0 40 JKAB Cc1c(Br)c(/C=C2/SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccccc1 408902748 QWRDUZNARYIJLR-CPNJWEJPSA-N 453.361 6.098 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 409078646 HSHXRPNDAPKLRZ-XSLCZBKOSA-N 491.587 5.744 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H](c5ccccc5)C=C[C@@H](c5ccccc5)[C@H]4C3=O)cc2)cc1 409084828 XPRQTGVNGQWMRT-XHPANXIASA-N 485.583 7.030 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(CC(=O)N3CCCC[C@H]3C)c12 409134711 XFCWBJBPRVXNQP-QLTNSANVSA-N 467.635 5.297 0 40 JKAB CCOc1cc(Br)c(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409144554 KPSPICMDNMWMPJ-QGZVFWFLSA-N 470.772 5.321 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1C(=O)NCc1ccccc1 409173904 OXMFWQUJCFZAFH-UHFFFAOYSA-N 459.398 5.795 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(COc4ccc(Br)cc4)cc3)n2)cc1C 409178106 KPZIKKBCNSPBSE-UHFFFAOYSA-N 493.426 7.021 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCc2ccc(Cl)cc2)C1=O 409216219 IVSCOMUDTOLTGN-SLDJAQPHSA-N 489.977 5.306 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OCC)c2)C1=O 409220538 BFMFWPZMAQEWKV-XDHOZWIPSA-N 494.382 6.012 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(OC)c(OCc3cccc4ccccc34)cc2Br)C1=O 409224032 HEOONQSBNGXWSZ-CIAFOILYSA-N 495.373 5.493 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C1=O)c1ccccc1 409224372 JNFBPEWDNZULDF-QFEZKATASA-N 470.525 5.748 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c1)[C@H]1C=C[C@H]2C1 409337860 XVMHOJYFWYCGPD-WNLYKICVSA-N 494.641 6.490 0 40 JKAB CCOc1ccc(C(c2c(-c3ccc(C)cc3)n[nH]c2O)c2c(-c3ccc(C)cc3)n[nH]c2O)cc1 409368442 VWQGXJNXNSDSMQ-UHFFFAOYSA-N 480.568 6.074 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)ccc1Br 409379031 UKCLLYIFFABTRG-UHFFFAOYSA-N 495.402 5.442 0 40 JKAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 409392292 QZLAPRRZTNAJAA-ZDUSSCGKSA-N 499.803 5.745 0 40 JKAB CC(C)c1ccccc1OCc1nc(-c2ccc(Cl)cc2OCc2ccccc2)ccc1C(=O)O 585265996 XONKJCXXVYLURM-UHFFFAOYSA-N 487.983 7.382 0 40 JKAB CCN1CCCCN(C(=O)c2ccccc2Cl)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562210 JYGPRGACOKTSOL-QHCPKHFHSA-N 491.031 5.728 0 40 JKAB CCN1CCCCCN(C(=O)c2ccc(OC)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582929 SAYSPLQMZPCADO-RSXGOPAZSA-N 464.606 5.174 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnc3c(-c4cccc(Cl)c4)c(C)nn3c2-c2ccccc2)cc1 1548338204 FPTRKFHMGSHJBB-UHFFFAOYSA-N 474.973 5.561 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3cccnc3)CC2)C(=O)N1 2037949677 OJTPZYVZNZVLSY-VWLOTQADSA-N 477.649 5.030 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](NC(=O)c1ccc(F)cc1)C(C)C 642297 KAJLUXQRFXBWNH-QFIPXVFZSA-N 497.640 5.220 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4cc(C)on4)c(N)c23)cc1 663538 YFGRXRBISSKCTI-UHFFFAOYSA-N 456.527 5.770 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 673895 ZYUFLMCNBZJGQD-NVXWUHKLSA-N 455.267 6.103 0 40 JKAB CCOc1cccc(CNn2cnnc2SCc2ccc(F)cc2)c1OCc1ccccc1 679350 SZGRJUIBLIVETI-UHFFFAOYSA-N 464.566 5.431 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1 847193 DTOCMYZYQVWXCK-UHFFFAOYSA-N 458.905 5.985 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)Nc1ccccc1C(F)(F)F 853496 PJWFKPHWMQTMHR-UHFFFAOYSA-N 478.279 5.705 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@H]2C(F)(F)F 866892 TUSCLPVPTKFANV-RDJZCZTQSA-N 460.843 6.195 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1ccc(Cl)cc1Cl 890778 YNKLHQXFHSMJBX-UHFFFAOYSA-N 476.282 6.339 0 40 JKAB COc1cc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(OC)cc1Cl 900826 XYEYGUHMPDRNLF-LBPRGKRZSA-N 497.926 5.952 0 40 JKAB C[C@H](Sc1nnc(CNc2cccc(Cl)c2)n1C)C(=O)Nc1cccc2ccccc12 976281 QZKKOXXXPQYXLW-HNNXBMFYSA-N 451.983 5.353 0 40 JKAB CCC(=O)Nc1cc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@@H](C)C4)ccc1C 1326311 FJIGYXIYVMXICA-CYBMUJFWSA-N 468.648 5.512 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(F)cc1 1331947 SGVIWFITYCUJGI-VWLOTQADSA-N 488.494 5.180 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2 1333809 MDLODJPGYUXICW-AREMUKBSSA-N 494.588 5.034 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)Nc3ccccc3Cl)cc2c1 1335607 GATWAUFCCSEMQV-UHFFFAOYSA-N 479.939 5.954 0 40 JKAB Cc1sc2nc(C(C)C)n3c(SCC(=O)N4c5ccccc5C[C@@H]4C)nnc3c2c1C 1336259 HITAULTXHJBUBT-ZDUSSCGKSA-N 451.621 5.149 0 40 JKAB O=C(/C=C/c1cccc(Cl)c1Cl)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 1751165 SIOOMRWRDDCXAK-QPJJXVBHSA-N 458.197 6.999 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccccc4C)ccc3c2=O)c1 1904817 LZPLIXVZYZAZMB-UHFFFAOYSA-N 454.400 6.440 0 40 JKAB COC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)sc2c1CC[C@H](C)C2 2106670 QHUBFQBQMYFHGP-LBPRGKRZSA-N 487.672 5.274 0 40 JKAB CCOc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)N4CCCCC4)c3)c3ccccc23)cc1 2213838 GBROOSOLBZYXCA-UHFFFAOYSA-N 482.584 6.074 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2cc(Cl)ccc2O[C@H]3c2ccccc2)cc1 2251352 ARXUDICAKYKAGZ-ZEQRLZLVSA-N 489.000 6.222 0 40 JKAB O=C(Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1ccc(Cl)cc1Cl 2253419 DMPLYSHMQWUZSQ-UHFFFAOYSA-N 460.324 6.017 0 40 JKAB C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(I)cc1 2345456 RQEXEOZBAZISOF-HRAATJIYSA-N 468.338 5.883 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1c1nccs1 2423803 ZPOHBFOMXIHDOT-MRXNPFEDSA-N 473.735 5.415 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 2606779 ARUNVSLZTCJJLB-HNNXBMFYSA-N 479.602 5.442 0 40 JKAB O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1ccccc1OC(F)F 2726626 GXNSUTYXZKDINK-UHFFFAOYSA-N 454.454 5.360 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cc(Cl)cc(Cl)c1 2799088 MIZMCIPQMBBUOD-LLVKDONJSA-N 472.319 6.589 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccccc2Sc2ncnc3sc4c(c23)CCCC4)cc1 3192555 QKZSCRXGFFKUDO-UHFFFAOYSA-N 473.667 7.271 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)c3ccccc3n2)cc(OC)c1OC 3210040 IKQAVUKXKARDEL-UHFFFAOYSA-N 497.595 6.170 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@@H]32)cc1 3217078 CCVGPSSIPPYTFZ-LSYYVWMOSA-N 478.596 5.304 0 40 JKAB Fc1ccc(CSc2nnc(-c3c(Cl)sc4ccccc34)n2-c2ccccc2)cc1 3230690 XAKZKJFJRGXUGW-UHFFFAOYSA-N 451.979 7.234 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(C)c1 3245800 CBHPSIBKGCYDBG-UHFFFAOYSA-N 460.533 6.467 0 40 JKAB COc1ccc(C(=O)n2nc(-c3ccccc3)cc2Nc2ccccc2NC(=O)C(F)(F)F)cc1 3249663 PPBGHNGTCPDPAX-UHFFFAOYSA-N 480.446 5.492 0 40 JKAB CC(C)c1ccccc1-n1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1Cl 3259801 MJCUDDBYIQRISC-UHFFFAOYSA-N 488.871 8.310 0 40 JKAB c1ccc(-c2nc(CSc3nnc(-c4c[nH]c5ccccc45)n3C[C@@H]3CCCO3)cs2)cc1 3295895 BDMJVTVLKHVTRD-IBGZPJMESA-N 473.627 6.021 0 40 JKAB C[C@H]1CCc2c(sc3ncnc(OCC(=O)Nc4ccccc4Sc4ccc(Cl)cc4)c23)C1 3298847 QDCZBAXJNIYLLC-HNNXBMFYSA-N 496.057 6.638 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2OC)n1CCc1ccccc1 3302369 JUVMBHYOTZVGCY-UHFFFAOYSA-N 473.598 5.700 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1 3322450 ARYPJUAUPWAOJZ-OAQYLSRUSA-N 472.010 5.671 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1OCc1ccc(Cl)cc1Cl 3326612 RDXKNNMYHABVIP-UHFFFAOYSA-N 498.793 8.270 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ccc(Cl)cc1Cl 3378169 LEWBLCIBHOGUKL-UHFFFAOYSA-N 457.338 6.066 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3ncc(C(F)(F)F)cc3Cl)cs2)cc1 3411150 UVMMIPTVUOCOLD-UHFFFAOYSA-N 457.930 5.992 0 40 JKAB COc1ccc(NC(=O)[C@H](Sc2nnc(C)n2Cc2ccccc2)c2ccccc2)cc1Cl 3428000 NRLPVEYRYKALOT-HSZRJFAPSA-N 479.005 5.769 0 40 JKAB COc1ccc(Br)cc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)Nc2nc3ccccc3n21 4767929 KLSFSJRTVPYLHQ-HSZRJFAPSA-N 496.405 5.972 0 40 JKAB O=C(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)[C@@H]1CCCN1C(=O)OCc1ccccc1 5030797 RFSUKZRGDWYDSW-NSHDSACASA-N 497.589 6.660 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[S@](=O)[C@@H](c2ccccc2)C[C@]1(O)c1ccccc1 5495835 TUUNDINYCDPFAS-PHDSHOGZSA-N 466.602 6.008 0 40 JKAB CCOc1ccc(Br)c(/C=C/c2ccc3cccc(OCc4ccc(Cl)cc4)c3n2)c1 5948639 DWBVVCBYVOQXLU-UKTHLTGXSA-N 494.816 7.799 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)cc1 6812411 FSWYRLDCYUORIK-RGVLZGJSSA-N 496.928 5.282 0 40 JKAB CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1 8586734 RNHXRCQKNCLBGJ-UHFFFAOYSA-N 486.593 5.733 0 40 JKAB COc1ccc(Sc2ncnc3c2c(-c2ccccc2)c(-c2ccccc2)n3Cc2ccccc2)cc1 8733594 KQLSZEHSNSTSHX-UHFFFAOYSA-N 499.639 7.973 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)N1CCC(Cc2ccccc2)CC1 8759024 QNQYAHUPKJMXCM-UHFFFAOYSA-N 472.408 5.073 0 40 JKAB O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)N1CCN(c2ccccc2F)CC1 8781781 CNWHYWJKSCCGSW-KPKJPENVSA-N 485.386 6.074 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc1 8835216 HNMRTDRTILAQLO-LFYBBSHMSA-N 492.000 6.504 0 40 JKAB CCCCOc1ccc([C@@H]2SCC(=O)N2Cc2ccc(OC(F)F)c(OC)c2)cc1OCC 8881227 YPBPEORSGUWTFZ-QHCPKHFHSA-N 481.561 5.648 0 40 JKAB CCCOc1c(Cl)cc(C(=O)N(Cc2ccc(Cl)cc2Cl)C[C@@H]2CCCO2)cc1Cl 8915803 WIMCNADTPUNEFK-KRWDZBQOSA-N 491.242 6.910 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)c1C 9058066 FKDCFQFPTUDASI-DZGCQCFKSA-N 459.637 5.524 0 40 JKAB Cn1c(CNc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1 9059120 NJQPTBPFJYYLLZ-UHFFFAOYSA-N 456.786 5.118 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)c3cc(Cl)ccc3OC)C3CCCCC3)n2)cc1OC 9095338 PLPPIMGIVWCWBC-UHFFFAOYSA-N 485.968 5.391 0 40 JKAB CCOc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccccc3)n2)cc1 9185132 BDGDYMYRUYPHEU-UHFFFAOYSA-N 469.570 5.599 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)n1 9193237 QZFCDKXYESKTKF-HSZRJFAPSA-N 458.945 6.197 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)Nc2ccccc2)c1 9225223 MHVLUNDKTMVYDW-SSEXGKCCSA-N 487.559 6.027 0 40 JKAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@H](c1cccc(OCCC(C)C)c1)N(Cc1cccnc1)C3=O 9232569 OEQNOPUVYBBPCE-SANMLTNESA-N 482.580 5.975 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9238012 WSRDVAVPYJOUDC-LEWJYISDSA-N 477.977 5.005 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(F)cc1C(=O)c1cnn(-c2ccccc2)c1 9282820 AQLOSBOPNPTVCE-UHFFFAOYSA-N 457.505 5.131 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 9309290 IUNSEEYMBZTANO-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB O=C(CSc1cn(Cc2ccc(Br)cc2)c2ccccc12)N1CCCCCC1 9391711 BDAGRVCYAIZUTR-UHFFFAOYSA-N 457.437 5.947 0 40 JKAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 9415049 DUFFWINCABAFSR-CYBMUJFWSA-N 488.963 5.127 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9446972 KLEVDWKRBKONJK-NRFANRHFSA-N 495.329 5.391 0 40 JKAB COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Cl)cc2Cl)c1 9518420 QGISTKRCAKBXBS-UHFFFAOYSA-N 485.323 6.261 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cn1 9562082 HMPVYBTUINKVQR-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 9632980 DTAISBRYYLCHGT-UHFFFAOYSA-N 453.633 5.491 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1OC 9663949 WHEUVVIBOAUMDJ-UHFFFAOYSA-N 485.382 5.094 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(oc3ccccc32)c1=O 9751459 JDLKCHSJVFKZNP-UHFFFAOYSA-N 473.957 5.712 0 40 JKAB C[C@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)CC(=O)N1CCN(c2ccccc2F)CC1 9846842 QRHRRXSALVLERO-OAQYLSRUSA-N 475.564 5.322 0 40 JKAB CSc1nc2n(n1)[C@@H](c1cccc(Br)c1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2 9942221 VNGIXJLDHXJBTP-IBGZPJMESA-N 484.423 5.307 0 40 JKAB C[C@@H](OC(=O)c1ccccc1S[C@H](C)c1nnc(-c2ccccc2)o1)c1nnc(-c2ccccc2)o1 9958317 ZAHNAHKGKZZXOG-QZTJIDSGSA-N 498.564 6.558 0 40 JKAB Cc1[nH]c2ccc(F)cc2c1CCNC(=O)C1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1 12323390 SWTJVHYTQNZVQT-UHFFFAOYSA-N 497.614 5.422 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(Cl)cc1 12475696 QNWOSINSVQRZDF-HSZRJFAPSA-N 466.944 5.106 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1cccnc1 12527569 IELJRTNCKTXJRJ-QFIPXVFZSA-N 497.668 5.600 0 40 JKAB Cc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1S(=O)(=O)N1CCCCCC1 12547089 WQAKEDVLEDUVKQ-UHFFFAOYSA-N 456.637 5.187 0 40 JKAB CCCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1OCCC 12551796 YSQGDNRXFMJHEZ-DEOSSOPVSA-N 460.574 5.244 0 40 JKAB O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12562077 JHVPXNMWMBJGAU-UHFFFAOYSA-N 462.593 5.666 0 40 JKAB FC(F)(F)c1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c1 12575896 FGLPINCXWARKBB-GBXCKJPGSA-N 452.432 5.719 0 40 JKAB CCOC(=O)c1sc(NC(=S)NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1C 12651171 MZLXFNOJZWQXNG-UHFFFAOYSA-N 489.622 5.884 0 40 JKAB CCOC(=O)CCCNC(=O)COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 12660554 WNZXQEFGVPLKNS-UHFFFAOYSA-N 496.563 5.185 0 40 JKAB Cc1nnc(SCCCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1Cc1ccccc1 12758451 RPIGMJXPZBIWRP-UHFFFAOYSA-N 459.497 5.429 0 40 JKAB CC[C@H](CNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1 12809696 UJUYLFRJBKNEJT-GOSISDBHSA-N 481.021 5.642 0 40 JKAB COC(=O)c1ccccc1Sc1cc(C[S@](=O)c2ccc(Cl)cc2)nc(-c2ccncc2)n1 12951201 HVDRSXOCRHPNCL-MGBGTMOVSA-N 496.013 5.438 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3cc(F)ccc3F)c2c1C 13068416 RALXOJVGHOWHJX-UHFFFAOYSA-N 471.554 6.491 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2ncc(C(F)(F)F)cc2Cl)c2ccccc2)c1 13070979 DLGIGTILSKNEKS-GOSISDBHSA-N 452.885 6.235 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cn1nc(-c3ccccc3)n(C)c1=S)CC2 13073497 SMPPFYORDTYKTL-RUZDIDTESA-N 472.614 5.240 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 13112600 CKISRTRXJPFGOE-CCEZHUSRSA-N 499.036 5.051 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)Cc3coc4ccc5ccccc5c34)cc2)cc1 13113087 ASAYVTDPCGDUMV-UHFFFAOYSA-N 450.494 6.028 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 13120636 VCPRSESXGGOSHQ-VXGBXAGGSA-N 455.436 5.132 0 40 JKAB O=C(COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)Nc1ncc(C(F)(F)F)cc1Cl 13139159 LPIPVMBJKKPDHW-OVCLIPMQSA-N 484.858 5.677 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13497557 HTVRGWOGLHDSMZ-VWLOTQADSA-N 450.604 5.329 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1OC 13497912 FDGWIAGEZWMLAY-MHZLTWQESA-N 492.641 5.450 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498620 AHODSEWCAISFHW-QHCPKHFHSA-N 494.665 5.129 0 40 JKAB COc1ccc(NC(=O)C(C)(C)Sc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1Cl 13578778 DNSOIYKXADKDMZ-UHFFFAOYSA-N 498.988 5.809 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)N1CCCCCC1 13581614 KJQFQSGKKZWPND-UHFFFAOYSA-N 480.586 5.305 0 40 JKAB CCc1cccc(CC)c1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13677933 KTWWPINZYAZWGI-UHFFFAOYSA-N 483.461 5.299 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)c1 13681030 IGTHTUUBRPXONX-UHFFFAOYSA-N 499.441 5.353 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)n(Cc3ccco3)c(=O)c2c1C 13752051 RONDEIIJLWEMCZ-UHFFFAOYSA-N 477.970 5.239 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@H]2C(=O)N1c1cccc(Cl)c1 13786705 LQZRBGXDTNKSHL-XPWALMASSA-N 490.346 5.593 0 40 JKAB O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccc(OCc2ccc(Br)cc2)cc1 13941802 RSXLIGNXNMNJIJ-BKUYFWCQSA-N 452.279 5.512 0 40 JKAB Cn1nc(C2CC2)c2c(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)cc(C3CC3)nc21 13960990 IDDBAHWLYKUAFH-UHFFFAOYSA-N 481.387 5.527 0 40 JKAB C[C@H](NC(=O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cccc(Cl)c1 13988011 NHGZWUVDLABKNW-KRWDZBQOSA-N 474.041 5.994 0 40 JKAB CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 14269798 WZBMGEUYYYVKBZ-DHZHZOJOSA-N 459.354 5.982 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CCC)CC3)c(Cl)c2)cc1 14273473 YFCKTLAGTPATEZ-UHFFFAOYSA-N 458.002 5.220 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc5c(Cl)cccc45)c3)nc2c1 14277920 CIKPKVJOOABXPH-UHFFFAOYSA-N 475.375 8.331 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 14396217 ZQSDNBQNZHMAIO-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccnn1Cc1ccc(Cl)cc1Cl 14673321 XNJSSVALKGCQHW-UHFFFAOYSA-N 489.447 5.290 0 40 JKAB CC(C)N(C(=O)COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)c1ccc(Nc2ccccc2)cc1 15278865 ZRCWSPAXEQPIKF-HHHXNRCGSA-N 488.584 5.586 0 40 JKAB Cc1cccc(-c2csc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c2-n2cccc2)c1 15829096 SCZRWTSVKBVPBM-UHFFFAOYSA-N 451.473 7.250 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc4c(cc2Br)OCO4)N3)C1 15946164 XQONNLNYOCJVEC-WYRIXSBYSA-N 477.424 6.209 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccco4)c(OC)c2)N3)C1 15946244 DRDDXOWKHJZZKN-HJPURHCSSA-N 494.613 6.539 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1cccs1 15947641 IMMOFYMKWTUCHK-YEJXKQKISA-N 468.600 5.981 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCC(=O)N3c4ccccc4C[C@@H]3C)cc12 16035777 SBPKXFRCCNMNCZ-HNNXBMFYSA-N 479.989 5.243 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc2ccccn12 16050400 KOMJYKGSYGGYHS-UHFFFAOYSA-N 472.979 5.019 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1Oc1ccccc1 16490945 UPQQVPGHAOVQFU-UHFFFAOYSA-N 480.586 5.107 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)Sc2nnc(Nc3cccc(Br)c3)s2)cc1 16543362 BSVYNEGEVVYHPD-LLVKDONJSA-N 465.398 5.172 0 40 JKAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N(C)CC(=O)Nc1c(Cl)cccc1Cl 16635785 ZDBBGPMZUHDRJO-QGZVFWFLSA-N 470.400 5.158 0 40 JKAB CCc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3cccc(C)c3C)c2=S)cc1 16769070 VTUCAAGTCIXELM-UHFFFAOYSA-N 472.614 5.800 0 40 JKAB CCOc1ccccc1NC(=O)Cn1nc(COc2ccccc2)n(-c2ccc(C)cc2)c1=S 16769112 UETGCERKJKFLMF-UHFFFAOYSA-N 474.586 5.328 0 40 JKAB Cc1ccc(S[C@@H]2CSc3nc(=O)c4c(C)c(C)sc4n3[C@@H]2c2ccccc2)cc1 16807326 UYCLCWNHDPIKGH-TZIWHRDSSA-N 450.654 6.239 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846190 FXFYCLNTSSVEEY-UHFFFAOYSA-N 463.628 5.801 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)ccc2C)c1 16956213 XQOZCWXVJGEUGG-UHFFFAOYSA-N 452.967 5.753 0 40 JKAB CCN(CC)CCCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)nc2ccccc2c1=O 16980570 WNYPMSYIQXMPPT-GOSISDBHSA-N 487.069 5.210 0 40 JKAB Fc1ccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3-c2ccccc2)cc1 17178746 SWKXHKPSUSPQQT-UHFFFAOYSA-N 478.575 6.157 0 40 JKAB CCOc1cc(C(=O)NCc2c(-c3ccc(C)cc3)nc3n2CCS3)cc(OCC)c1OCC 17307067 CKIYNKYONAQBIN-UHFFFAOYSA-N 481.618 5.090 0 40 JKAB CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCC(CCc4ccc(OC)cc4)CC3)C2=O)cc1 19890167 PNKSXFWTVRTQRO-NDEPHWFRSA-N 492.660 5.631 0 40 JKAB COc1cccc(NC(=O)c2cc(I)ccc2NC(=O)c2ccc(C)cc2)c1 19908576 OKHNJPMRRVPVOM-UHFFFAOYSA-N 486.309 5.113 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccc(Cl)cc3)ccc2Cl)c(C)c1 20109041 LJPWRJMXVJJKFL-UHFFFAOYSA-N 477.413 5.683 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)c1 20610851 KHASOLOVMAMBQD-OAHLLOKOSA-N 450.926 5.512 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1 22273989 CXDJUERXTJRQDA-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC(C)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 22274525 JFYATCDPHLBZHL-UHFFFAOYSA-N 476.520 5.663 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 22275596 BLAUGSGOKASAIW-UHFFFAOYSA-N 450.604 5.515 0 40 JKAB O=C(C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)N(Cc1ccccc1)c1ccccc1 22492819 KOOYWDGFKMULOA-UHFFFAOYSA-N 466.560 5.733 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(Cl)cc1-c1nc2ccccc2s1 22713361 NWQPKZFFPBEHOU-UHFFFAOYSA-N 477.029 7.682 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2s1)NCc1ccccc1 33018862 ADKMRDGBZUCEKT-UHFFFAOYSA-N 483.018 6.002 0 40 JKAB CCc1ccc(S(=O)(=O)c2c(C(=O)N3CCC(C)CC3)cnc3ccc(Cl)cc23)cc1 33249363 JHDIHRFVJVZWOU-UHFFFAOYSA-N 456.995 5.156 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccc(C)cc1 33398113 ZCQXWVJXYOXCTF-UHFFFAOYSA-N 482.580 6.816 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1ccc(Br)cc1 33910003 YEJQQBPJHJVILR-QXUMQBBKSA-N 490.195 5.227 0 40 JKAB Clc1ccc([C@H]2Oc3c(ccc4ccccc34)[C@@H](c3ccc(Cl)cc3)N2c2ccccc2)cc1 34588102 RZSVLHZRNZDTKX-PQHLKRTFSA-N 482.410 8.834 0 40 JKAB Brc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(-c3ccccc3)cc1)O2 34700850 YFESHSOFBQAGBB-XCZPVHLTSA-N 481.393 7.358 0 40 JKAB Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3n2Cc2ccccc2F)c1 35167754 LTHDGDBVXHBYBW-MHZLTWQESA-N 463.556 6.246 0 40 JKAB COc1cc(-c2cc(=O)c3cc(Br)cc(Br)c3o2)cc(Cl)c1O 41195147 OWFSTEVKOYKTSG-UHFFFAOYSA-N 460.505 5.353 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)c2ccccc2)cc1 44840127 PKHIXVISKVSWQX-NDEPHWFRSA-N 484.621 5.932 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 44841438 RFBMNZGVTFZVIK-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccc(C(C)(C)C)cc1 44901538 RDVKMIYSKZSNHK-KRWDZBQOSA-N 471.022 5.929 0 40 JKAB CCc1ccc(-c2c(C(=O)NCCCc3ccco3)sc3c2cnc2ccc(Cl)cc23)cc1 45943993 BBSFLEJJFUNONW-UHFFFAOYSA-N 475.013 7.288 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)N1CCCc2ccccc21 57487871 COXAIWNNPFQKND-UHFFFAOYSA-N 468.003 5.172 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1c1ccc(Cl)c(Cl)c1 59418231 PUDBTPGVDDUFRN-SRZZPIQSSA-N 474.340 6.952 0 40 JKAB CC(=O)c1cccc(NC(=O)NC[C@@]2(C)C[C@H](NC(=O)Nc3cccc(C(C)=O)c3)CC(C)(C)C2)c1 59461437 SHYDMYWTDOTQSR-YWEHKCAJSA-N 492.620 5.620 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Cl)ccc2o/c1=N\c1ccc(OC(F)(F)F)cc1 67293013 DYBYSLINPIUEJN-DRDSEJSMSA-N 466.843 5.126 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)Nc1ccc(F)c(Cl)c1 67689386 ZXQPCSUSHZVPAB-UHFFFAOYSA-N 488.371 5.622 0 40 JKAB CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CN6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 70688156 RRKWIQVQKFFJJW-BIBYSSRVSA-N 469.710 6.248 0 40 JKAB biogenic COc1ccccc1[C@@H]1CC(c2ccco2)=NN1C(=O)c1c(-c2ccccc2Cl)noc1C 89526085 MGILQVSFXIMJBE-FQEVSTJZSA-N 461.905 5.897 0 40 JKAB CN1C(=O)[C@@H](NC(=O)Nc2ccc(Oc3ccccc3)cc2)N=C(c2ccccc2)c2ccccc21 95929344 GORQKJGIAYSMFZ-HHHXNRCGSA-N 476.536 5.441 0 40 JKAB COc1cccc(-c2nc(-c3noc4ccc(C(=O)NCc5cc(F)cc(F)c5)cc34)co2)c1 96037835 GGOLGLGWRXOXPE-UHFFFAOYSA-N 461.424 5.367 0 40 JKAB CCOc1ccccc1[C@H]1C2=C(O)CC(C)(C)CC2=Nc2ccccc2N1C(=O)c1ccccc1 102432806 HWVMDEOTGLLNIF-NDEPHWFRSA-N 466.581 7.192 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ncnn4[C@@H](c4cccc5ccccc45)C3=C(O)C2)c(OC)c1 102602045 BUUQXBNIZBVJKB-QLXKLKPCSA-N 452.514 5.514 0 40 JKAB COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C2CC2)c(OC)c1OC 102714019 ADWXBSVEXGQPRI-DEOSSOPVSA-N 476.573 5.915 0 40 JKAB CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102751793 TWAUFHMPHXIOKH-ZONZVBGPSA-N 486.568 5.234 0 40 JKAB CC(C)(C)C1=C[C@@]2(C(C)(C)C)[C@H]1[C@H]1C=C[C@H]2n2c(=O)n([C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)c(=O)n21 104293572 YCUICLKUNQFEOC-ZPFJBMNDSA-N 451.655 5.499 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)C(=O)NC1CCCC1 104699703 STWIJXSATTYNLQ-HMNTXPNISA-N 460.599 5.777 0 40 JKAB O=C(CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 215731290 NOWFBABGBKGYSP-CPNJWEJPSA-N 487.459 5.294 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1OCC 222815573 KNUVGMNTPIHOHU-IBGZPJMESA-N 489.056 5.402 0 40 JKAB C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)CCCC2 222925328 UVLHGVHDSUAVNN-IBGZPJMESA-N 483.033 5.292 0 40 JKAB Cc1ccccc1N(CCCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 223028136 FHHYCMTZZVHTHO-UHFFFAOYSA-N 480.674 5.648 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2cccc(OCc3ccccc3Cl)c2)cc1C(C)C 223355731 YINKTJTWWKCQIK-LJQANCHMSA-N 451.994 6.850 0 40 JKAB O=C(NCc1ccccn1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223357956 VHRDFRIJWQWAJT-LJAQVGFWSA-N 463.581 5.101 0 40 JKAB COc1ccccc1CNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223367884 BAHRCMREWOQILX-PMERELPUSA-N 494.591 5.161 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)Cc2ccccc2)cc1 223421788 KJAZTZRCDLCSIN-SSEXGKCCSA-N 497.038 6.277 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 223448866 SUUXDFXJECRXBM-FQEVSTJZSA-N 451.394 5.094 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223523853 CAETUFIKNYZYLG-HXUWFJFHSA-N 469.840 5.911 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223814996 HLPIRFZXQKBFGQ-IBGZPJMESA-N 459.055 5.607 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223833654 YYAQWICJVHWVIM-JWQCQUIFSA-N 485.565 5.616 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(CC)cc1 223937198 CWPMSKQWZUIDGI-DEOSSOPVSA-N 477.476 6.212 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 224063072 LGIBYAOHKRRENC-MHZLTWQESA-N 492.660 5.534 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224125106 SMLXAMPQWHUGJY-SFHVURJKSA-N 491.495 5.572 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 224464344 KIQNQXIXGRZSMF-QFIPXVFZSA-N 481.420 5.105 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1ccccc1C(C)(C)C 224510619 LVELVQKZPIXIOH-UHFFFAOYSA-N 472.412 7.521 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccccc1C(C)(C)C 224516648 SWQVNSLBWHPUDD-UHFFFAOYSA-N 493.647 7.481 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2OC)cc1 224577568 UPNYVHTUWWSHDK-CLJLJLNGSA-N 470.598 5.457 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224701415 IEHCKMZIMQAXFU-QHCPKHFHSA-N 473.057 5.596 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 224775881 KWSVAOSGTCAPIW-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224844714 JUSJQTQMONHZQZ-NDEPHWFRSA-N 488.697 5.701 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)c1 224848114 PBTHPRXVUXUMIZ-FTJBHMTQSA-N 486.597 5.075 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 224904287 MTOQNCMDVNOLDD-INIZCTEOSA-N 497.850 5.892 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)ccc1F 224906307 YLKYYIANIJSARW-BJKOFHAPSA-N 496.533 6.516 0 40 JKAB CC(=O)Nc1cccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)c1 224947105 UBRIAHUVZWZMRO-UHFFFAOYSA-N 476.330 5.982 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 225097679 VQALRRODFXWXST-MSOLQXFVSA-N 465.034 5.353 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 225099810 QNHBAQLADWMAST-VWLOTQADSA-N 452.664 5.485 0 40 JKAB COc1cc2c(cc1OC)-n1cccc1[C@H](c1ccc(NC(=O)c3ccccc3SC)cc1)CC2=O 225382328 VWNPHPIFUPWLGQ-NRFANRHFSA-N 498.604 6.187 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 225495357 BZCDMRPCYQZYFD-WMZHIEFXSA-N 461.071 5.853 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 225557834 BUOBIOQFSJWQJN-XXBNENTESA-N 461.071 5.604 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)s2)c1 225623700 JHJKAWHEZACFMJ-GOTSBHOMSA-N 450.633 5.070 0 40 JKAB CCN(c1ccc2sc(C(=O)NC3CCCCCCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 225855395 HETJSCVWWGBRPX-UHFFFAOYSA-N 484.687 6.268 0 40 JKAB CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)CC1 225960181 YXJXKNRYBUREHJ-PMACEKPBSA-N 452.672 5.139 0 40 JKAB COc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225973020 KVFMKAZPGZSLDP-UHFFFAOYSA-N 474.074 5.173 0 40 JKAB CN(C(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 226004238 CMCFJIHVGKAEMA-UHFFFAOYSA-N 497.831 5.501 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)C(F)(F)F)[C@@H](c3ccc(Cl)cc3)[C@@H]2C1 229927699 ONVSAZJRVSLQAC-MJVOXVFNSA-N 467.318 6.925 0 40 JKAB Cc1nc(C)c(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)s1 257229859 FZSUEVTZIOGFAI-VWLOTQADSA-N 490.069 5.117 0 40 JKAB Cc1cc(OCC2(CC(=O)N3CCCCC3)CCN(C(=O)c3cccc(F)c3)CC2)ccc1Cl 257247496 IZGOPZGXVSIXHR-UHFFFAOYSA-N 487.015 5.492 0 40 JKAB CC(C)c1nccn1CCC(=O)N1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 257278011 OAJVFFXKXZQXSB-JOCHJYFZSA-N 481.044 5.327 0 40 JKAB CC(C)c1ccc(CN(Cc2ccccc2)C(=O)COc2c(Cl)cccc2C(=O)O)cc1 257293273 QOVQVFXXQGHTIV-UHFFFAOYSA-N 451.950 5.769 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3C)ccc2Cl)c1 408549523 ZKDJKERTVZLIRM-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB COc1cc(CNc2ccc(Br)c(Cl)c2)cc(Br)c1OC(C)C 408553812 BZLWHIHZMCHTQF-UHFFFAOYSA-N 463.597 6.273 0 40 JKAB O=C1CS[C@H](c2cc(Br)ccc2OCc2cccc(F)c2)N1c1ccc(Cl)cc1 408555672 HDBATNIYDMTTAL-JOCHJYFZSA-N 492.797 6.599 0 40 JKAB O=C(Nc1cccc(Cl)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408589768 FLFLHBYDHFUPQL-LJQANCHMSA-N 483.804 5.175 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc1OCC 408622429 QBPOMJRJXXGJQN-UHFFFAOYSA-N 484.390 6.990 0 40 JKAB COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)ccc1OCc1ccccc1 408634970 VZHQZBYOTMRRSG-HMAPJEAMSA-N 494.956 6.195 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c(C)c1 408677363 CGWODZNKYLDPRV-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccccc3C)nc2-c2ccc(Br)cc2)cc1Cl 408697750 JBUSZHVKSSLZOQ-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(Br)cc2)cc1C 408698261 OHPNLLJEKCLITL-UHFFFAOYSA-N 490.357 5.353 0 40 JKAB O=C(Nc1ccc(F)c(F)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704635 QSSMZDINDAKRPY-QHCPKHFHSA-N 458.917 5.645 0 40 JKAB CC(C)(C)SCCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704902 VKQKDHSXFGHCEY-JOCHJYFZSA-N 463.068 5.376 0 40 JKAB O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc3nc(SCc4ccc(F)cc4)sc3c2)[C@H]2C=C[C@H]1C2 408749866 JRGHTCPIFTZSSL-FEBSWUBLSA-N 454.548 5.189 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S1 408805153 IXIOHLDHLAQVCR-UHFFFAOYSA-N 470.401 6.644 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(CC)c2ccccc21 408919111 STGZWALOSDJPQM-OGKDHEGQSA-N 465.549 5.249 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 408939538 SUZGAARFVNTRBO-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3cccc(OC(=O)c4ccc(C(C)(C)C)cc4)c3)C(=O)O2)cc1 409008807 IRCVQLQKJXTPME-BWAHOGKJSA-N 469.537 5.947 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc(Cl)c1OCc1ccccc1F 409046600 RSQQENBGLLNCLR-HMAPJEAMSA-N 496.991 6.061 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409101375 BLUWCOVWHGNIPY-OTGIAGGSSA-N 493.940 5.055 0 40 JKAB CCOc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCc1ccccc1F 409117357 XMLLWUMHDULSOH-UHFFFAOYSA-N 458.371 6.795 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Cl)c1OC(C)C 409126479 OLNBUBJCUFSCSL-RCCKNPSSSA-N 459.995 6.195 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(OC3CSC3)cc2)cc1 409168357 QSYNSBXTOFRSQQ-PMERELPUSA-N 492.644 6.855 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccccc3Cl)cc2Br)C1=O 409244454 CYSNOJISQMYAGN-VCHYOVAHSA-N 493.785 5.383 0 40 JKAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 409264133 OZNAGRUBOUBARP-MUUNZHRXSA-N 487.625 5.243 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc(SCc4c(Cl)cccc4Cl)sc3c1)[C@H]1C=C[C@H]2C1 409337810 WNIRDPOAVPSUTD-HIGYNYDNSA-N 487.433 6.207 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O)c1ccc(Cl)cc1 409354727 BMWUKKOUOXMQDU-LZYBPNLTSA-N 454.704 5.161 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(C)C)cc1)c1cc(C)cc(C)c1 409389060 LPASNOMKAXYRLX-UHFFFAOYSA-N 480.630 5.578 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C)c1ccc(C)cc1 409389851 PNJBXAFEKCAQBU-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 409408489 DADUCKXBIZIYSD-UHFFFAOYSA-N 471.022 6.353 0 40 JKAB Cc1cnc(Nc2cccc(C3CCN(C(=O)C4(NC(=O)C(C)(C)C)CCCCC4)CC3)n2)s1 585263477 MKNCXGXPXZWYCW-UHFFFAOYSA-N 483.682 5.161 0 40 JKAB CCCCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccccc3Cl)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264806 OOSOVJJLALRNIY-CVKIWWORSA-N 474.981 5.916 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)c2cccc(Br)c2)Cc2ccccc21 643588910 MACMRRHUIDQSCY-UHFFFAOYSA-N 499.493 6.825 0 40 JKAB CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C](O)[C@@H]1/C=C/C(F)(F)COc1ccccc1 1560410022 NMRGRJUSQYXBAJ-MDGBYBRUSA-N 451.530 5.227 0 40 JKAB Cc1ccc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@H]3c3ccccc3)CC2)cn1 2037978446 WOASBYNWGLPQTA-MUUNZHRXSA-N 454.618 5.102 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(F)cc23)cc1 648697 CADVCGRUFPFFPT-UHFFFAOYSA-N 461.518 5.343 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1C[C@H]1CCCO1 650865 VJHVGKSZGNQJCC-JOCHJYFZSA-N 497.640 5.064 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)cc2)cc1 651516 PUFVDCJAVAZKSL-DNQXCXABSA-N 460.896 5.292 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 865676 LCNWJIDOXHGZSB-HZPDHXFCSA-N 469.294 5.780 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCCc3ccccc3)cc2c1 884457 RZVVTBHHLDVGEA-UHFFFAOYSA-N 461.656 5.271 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccc(-c3ccccc3)[nH]2)C2CCCC2)o1 885596 KQMKXUQDDLQAMT-MHZLTWQESA-N 473.617 6.158 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)c(OC)c1 890818 CMHHKLKWIYFNQH-UHFFFAOYSA-N 467.444 5.050 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccc(Br)cc1 992728 CYCPMBWPJSGHEB-UHFFFAOYSA-N 452.329 5.766 0 40 JKAB CC(=O)N1c2ccccc2N=C(c2ccc(I)cc2)C[C@H]1c1ccc(F)cc1 1097902 POHAVFFZMLABAZ-QHCPKHFHSA-N 484.312 6.049 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)Nc4ccccc4)ncnc3c2c2c1CCCC2 1259746 QWGYSLCTZIFTGS-UHFFFAOYSA-N 462.644 6.048 0 40 JKAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(C)cc2)N2CC=C(c3ccc(F)cc3)CC2)cc1 1328193 IFQOEMCGVFDSAN-HHHXNRCGSA-N 469.564 5.056 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1CCc1ccc(Cl)cc1)Nc1ccccc1 1441428 CEJUVJFZRCNAOX-QFIPXVFZSA-N 482.367 5.402 0 40 JKAB OC(COc1c(Cl)cc(Cl)cc1Cl)COc1c(Cl)cc(Cl)cc1Cl 1688974 FUTAANHEKXKLGG-UHFFFAOYSA-N 450.960 6.426 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCCCOc1cccc(Cl)c1 1759109 QLKHMHMACKDMTP-UHFFFAOYSA-N 467.396 7.010 0 40 JKAB Nc1c(C(=O)Nc2ccccc2Cl)sc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c12 1789170 YMRXHLQMGRSWTK-UHFFFAOYSA-N 490.415 7.772 0 40 JKAB CC[C@H](C)c1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(Br)ccc4n3)o2)cc1 1790015 PDQQOZRSQGPCBV-AWEZNQCLSA-N 450.332 7.136 0 40 JKAB COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2cccc3ccccc23)cc1OC 1804090 OKDFXMPFSYSGRE-QNGOZBTKSA-N 458.539 5.328 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CCCC4)cc1 1835286 IHUFCHZOELCCDA-UHFFFAOYSA-N 489.666 5.619 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4c(OC)cccc4OC)c3)nc2c1 1863524 AVWFLWJMBRRJEI-HNNXBMFYSA-N 464.949 6.931 0 40 JKAB CC(C)C[C@H](C(=O)OCC(=O)Nc1c(C(C)C)cccc1C(C)C)N1C(=O)c2ccccc2C1=O 1917106 IJZLYQPEBDLFGS-HSZRJFAPSA-N 478.589 5.126 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(C)c(NC(=O)c4cccc(Br)c4)c3)nc2c1 2050820 OULXLRDKZPOQHR-OAHLLOKOSA-N 463.375 7.332 0 40 JKAB COC(=O)c1c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)sc2c1CCCC2 2084147 LMNJTAAZWSZTKP-UHFFFAOYSA-N 465.358 5.936 0 40 JKAB CCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2cccc(F)c2)cc1 2196649 JTLYDBSXNMHDFM-UHFFFAOYSA-N 492.576 5.423 0 40 JKAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1Cl 2235259 ZYHBBHPHQMXMOD-UHFFFAOYSA-N 475.357 5.490 0 40 JKAB CCC(CC)COC(=O)c1c(N)n(-c2ccc(N(CC)CC)cc2)c2nc3ccccc3nc12 2265502 ZHXVQRMVYQJEQW-UHFFFAOYSA-N 459.594 5.595 0 40 JKAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[C@H](C(C)(C)C)C3 2270810 RCNFQGBESHIIIT-INIZCTEOSA-N 470.660 5.562 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)(C)C)nnc2-c2ccccn2)cc1 2355298 IHLRHFTUSCEWKA-UHFFFAOYSA-N 473.602 5.366 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Cl)c1)N(c1nnc(CC(C)C)s1)C3=O 2404509 GBMKYZHCUSAUPK-FQEVSTJZSA-N 465.962 5.555 0 40 JKAB O=C(CCc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@@H](c1ccccc1)N2 2408198 XXVOHKMDXGAIDK-XZOQPEGZSA-N 457.965 5.649 0 40 JKAB Cc1oc2cc(OCc3ccccc3F)ccc2c(=O)c1Oc1ccccc1Br 2416329 XLQZHWBFCQAEEG-UHFFFAOYSA-N 455.279 6.374 0 40 JKAB biogenic CCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1OC 2417508 KPVSDTHGRQTEDO-FQEVSTJZSA-N 482.945 5.450 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccccc2)cc1 2446614 WFHOWWCBMGETTQ-UHFFFAOYSA-N 458.587 5.681 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)c1C 2661726 CULWUWHFXBUYBN-UHFFFAOYSA-N 492.576 5.229 0 40 JKAB CCOC(=O)C1CCN([C@H](c2ccccc2F)c2c(NC(C)=O)sc3c2CCCC3)CC1 2700650 ZVQHJKRHSXBPEY-HSZRJFAPSA-N 458.599 5.089 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2)cc(Br)c1O 2704016 LSFCVBXVCGHBKI-OAQYLSRUSA-N 492.325 5.015 0 40 JKAB Clc1cccc(Cc2nnc(-c3cccc(COc4ccc(Br)cc4)c3)o2)c1 2804015 DJGYVYHHMYQMTJ-UHFFFAOYSA-N 455.739 6.322 0 40 JKAB COC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cn(-c2ccccc2F)nc1C(F)(F)F 3048862 ZDROPWMRCFVZNX-UHFFFAOYSA-N 483.780 5.931 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 3062952 GGCXVGKYDXUUPD-ZRDDSIGQSA-N 464.746 5.243 0 40 JKAB biogenic CCOc1ccc(-c2csc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)n2)cc1 3181836 UMDJKPVEGADGON-UHFFFAOYSA-N 457.580 6.738 0 40 JKAB CCC(NC(=O)Nc1ccc(Br)cc1Br)(C(F)(F)F)C(F)(F)F 3189011 VLDMKCFZZDHLNM-UHFFFAOYSA-N 472.021 5.607 0 40 JKAB biogenic CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3ccc4ccccc4c3)cc2)cc1 3251548 OAROAHVXJQWBLX-UHFFFAOYSA-N 455.623 8.051 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccc(I)cc2)c2ccccc2)c1 3253915 SAAPFJPPSYGHHB-OAQYLSRUSA-N 485.321 5.445 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)NCCc2ccc(Cl)cc2Cl)s1 3291979 KJXAAOKZBVRHHK-UHFFFAOYSA-N 469.419 5.048 0 40 JKAB Cc1cc(=O)oc2cc(OC(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)ccc12 3292583 UPQZOBBUXFDGSL-JOCHJYFZSA-N 461.901 5.222 0 40 JKAB CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)C(c1ccccc1)c1ccccc1 3294567 KOVNRXSOEXREQT-UHFFFAOYSA-N 462.493 5.183 0 40 JKAB CC(C)c1ccc(NC(=O)COc2c(Br)cc(Br)c3cccnc23)cc1 3298488 VRWAHHCEEIVGKI-UHFFFAOYSA-N 478.184 5.901 0 40 JKAB Cc1ccc(C)c(Sc2ccc(NC(=O)c3oc4ccccc4c3COc3ccccc3)cc2)c1 3325134 YNGFOOBBFQDZNF-UHFFFAOYSA-N 479.601 8.032 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN(C)Cc1ccc(OC(F)F)cc1 3390197 RWKPRRCYASDBQG-UHFFFAOYSA-N 478.517 5.165 0 40 JKAB COc1ccc2c(c1)O[C@@]1(c3ccc(OC)cc3OCC(=O)O)CCCC[C@H]1C21CCCCC1 3626606 FMMVRJFIUGGRRO-LBNVMWSVSA-N 466.574 5.847 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 4109857 DQYCZHFWQJINTL-UHFFFAOYSA-N 457.290 5.719 0 40 JKAB CCCC[C@H](CC)CN(CCOC(=O)c1cc2ccccc2oc1=O)C[C@@H](CC)CCCC 4886803 YTZKWELADWOJDI-GOTSBHOMSA-N 457.655 6.685 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]32C(=O)Nc3ccccc32)cc1 6162594 RIHTWEUTBQXIRY-ZJSXRUAMSA-N 460.331 5.106 0 40 JKAB CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)Nc1cccc2ccccc12 6878436 LHSWXWCDSGGWDG-UHFFFAOYSA-N 451.983 5.448 0 40 JKAB CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccc(OC)cc3)c(N)c2c1-c1ccc(Cl)cc1 8386869 UOOZNWRTJLMNLT-UHFFFAOYSA-N 495.988 5.945 0 40 JKAB COc1cccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2cccc(C(F)(F)F)c2)c1 8427286 SLLATGJFFHRSOL-JOCHJYFZSA-N 475.308 6.832 0 40 JKAB CCc1cccc(C)c1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2cc(C)cc(C)c2)c2ccccc21 8595475 CJKWFRCBWWTQDG-GDLZYMKVSA-N 499.636 5.092 0 40 JKAB CCCCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)cc1 8610236 YIDKENDIEMJHIN-UHFFFAOYSA-N 466.607 5.114 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(C)cc3)on2)cc1 8673971 AUYBIZOORGFKSF-UHFFFAOYSA-N 466.493 6.278 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1 8713027 RAEQSQIPSGOMEM-UHFFFAOYSA-N 478.614 5.222 0 40 JKAB Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCN(Cc3ccccc3)CC2)cc1 8717715 CUIXXLBGUWFDQX-VWLOTQADSA-N 461.968 6.015 0 40 JKAB COc1ccc(/C=C2\N=C(SCC(=O)Nc3ccccc3C)N(c3ccc(OC)cc3)C2=O)cc1 8751911 UEGQAXWCQRCMGA-JLPGSUDCSA-N 487.581 5.128 0 40 JKAB COC(=O)C1=C(CSc2cc(Cl)ccc2Cl)NC(=O)N[C@H]1c1cc(C)ccc1C 8815956 APELXDULSQFKMC-IBGZPJMESA-N 451.375 5.184 0 40 JKAB Cc1ccc(C)c(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cccc23)c1 8861307 CLANMULWJCZBLM-UHFFFAOYSA-N 488.381 6.629 0 40 JKAB CCOCCCNC(=O)c1c(NC(=O)Cc2coc3cc(C)cc(C)c23)sc2c1CCCC2 8868921 CHHQXTPCFRGOCV-UHFFFAOYSA-N 468.619 5.328 0 40 JKAB Cc1ccccc1-n1c(C)nnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 8966201 GYIANFYFZDFFJZ-IBGZPJMESA-N 479.656 5.477 0 40 JKAB CCOC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@@H]1c1ccc(OC(=O)c2ccc(C)cc2)cc1 9110387 BFBNQLJSXPZVQI-RUZDIDTESA-N 479.532 5.921 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9119002 URWBYJNABWCZGC-UHFFFAOYSA-N 456.583 5.154 0 40 JKAB CC1=C(CC(=O)Nc2ncc(C)s2)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 9184067 RZZCBWBQHCPLAB-QIYIWXMBSA-N 452.576 5.685 0 40 JKAB Cc1ccc(-n2c(SCc3ccccc3F)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 9187547 ZAJUVSHEYOKUPG-UHFFFAOYSA-N 466.603 6.038 0 40 JKAB COc1cccc(CN2C(=O)N(c3cccc(C)c3)C(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)c1 9288007 ZRWFMXOUIQNVCH-HSZRJFAPSA-N 477.948 5.023 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1 9295357 OXPVHEYUASMSAR-LOSJGSFVSA-N 485.613 5.180 0 40 JKAB COc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccc(Br)cc3)c2c1 9319970 XGLVONIBEYEJFC-UHFFFAOYSA-N 492.373 5.023 0 40 JKAB COc1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc(Br)cc2)cc1 9328064 XZTCAHZYHJMUJD-UHFFFAOYSA-N 466.356 5.952 0 40 JKAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCc2ccccc2F)cc1 9382892 FGEKREUQVCMBJD-UHFFFAOYSA-N 478.574 5.132 0 40 JKAB CCOc1cc(C=C(C(=O)Nc2ccccc2Cl)C(=O)Nc2ccccc2Cl)ccc1OC 9516997 XVUNRWWPNFDEHF-UHFFFAOYSA-N 485.367 6.062 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)Cc3csc(-c4ccccn4)n3)ccc21 9632425 FZMJLPCMCKYCNZ-UHFFFAOYSA-N 470.554 5.057 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1nc(-c2ccc(F)c(F)c2)cs1 9669480 KBRDZYJNMVEAKN-UHFFFAOYSA-N 483.569 5.336 0 40 JKAB CCN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2csc(Nc3ccc(C)cc3)n2)CC1 9763774 HULPOUUOFSQZIM-UHFFFAOYSA-N 462.619 5.096 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc(OCc3ccccc3Cl)c2)n2ncnc2N1 9934742 OUIVYCYFDQBLBW-RUZDIDTESA-N 485.975 5.747 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(Br)cc2)c2cc(Br)c(OC(C)=O)cc12 9943152 XXYNOJGGKNGRDP-UHFFFAOYSA-N 495.167 5.566 0 40 JKAB COc1ccc(-c2noc(-c3cc4ccccc4o/c3=N\c3ccc(Br)cc3)n2)cc1 9969372 WPEGZJIBALWGCV-RWEWTDSWSA-N 474.314 6.153 0 40 JKAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 9992101 CKEZBAZXIHSAJI-UHFFFAOYSA-N 453.995 5.180 0 40 JKAB O=c1[nH]c(CSc2nnc(NC[C@H]3CCCO3)s2)nc2scc(-c3ccc(Cl)cc3)c12 10028720 RQHLBHKKFAGRLU-CYBMUJFWSA-N 492.051 5.040 0 40 JKAB Cc1ccc(NC(=O)CNc2nc(Nc3ccc(C)cc3C)nc(Nc3ccc(C)cc3C)n2)cc1 10059930 HYQFXQTUDROMRI-UHFFFAOYSA-N 481.604 5.952 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2cc(-c3ccccc3)nc(C)n2)sc2c1CCCC2 12016854 FWEQRDLRWZTJFV-UHFFFAOYSA-N 467.616 5.300 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)Nc3cc(Cl)ccc3Cl)c12 12568553 JHABFFUWPOUUBO-UHFFFAOYSA-N 479.392 7.017 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)Nc3ccccc3Cl)cc12 12706509 IVUZRCIGRAWPKF-UHFFFAOYSA-N 480.395 6.686 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCCO3)cc1 13026737 DVVHKUPOBJDLIZ-HHHXNRCGSA-N 488.584 5.621 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 13096014 IHUJHEPTWRPNBL-UHFFFAOYSA-N 471.085 6.230 0 40 JKAB CCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4cc(C)n(CCC)c4C)cs3)cc2C1=O 13149193 BXZCFGBRDPXADS-UHFFFAOYSA-N 464.591 5.287 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1Cl)N(Cc1cccs1)C(=O)Cc1cccs1 13497725 BOPISIVWINLRCN-HSZRJFAPSA-N 473.063 5.834 0 40 JKAB Cc1ccccc1C(=O)N1CCc2cc(-c3csc(NC(=O)CN(C)C4CCCCC4)n3)ccc21 13565009 WIBCNTQQGHCFOU-UHFFFAOYSA-N 488.657 5.524 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc(Cl)c1OCc1ccc(C)cc1 13616022 DDFPSCHWBWMBOI-MTJSOVHGSA-N 451.881 5.720 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714948 LLNODXHSQQGXTE-INIZCTEOSA-N 469.312 5.196 0 40 JKAB CC(C)Oc1ccc(CN(CC[C@H](c2ccc(OC(C)C)cc2)C(C)C)C(=O)c2ccco2)cc1 13817091 OOEIXHAKQIIMOS-NDEPHWFRSA-N 477.645 7.326 0 40 JKAB biogenic CCn1c2ccccc2c2cc(NC(=O)CCC(=O)NCc3cccc(Br)c3)ccc21 13895399 FQJQWJWSGNWHKL-UHFFFAOYSA-N 478.390 5.612 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3oc4ccccc4c3C)n2C[C@H]2CCCO2)cc1 14094996 OWHVTGNTWQWXSU-LJQANCHMSA-N 463.559 5.162 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(Cl)c(O)c(Cl)c3)o2)cc1Cl 14270365 OGKJQXWDHAZMLB-UHFFFAOYSA-N 455.750 6.048 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1 14271204 JJKMWOZJNHXULF-UHFFFAOYSA-N 467.978 5.290 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 14272584 NWJYUSOVUUAYKX-UHFFFAOYSA-N 450.494 6.431 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)cc3O)oc2c1 14275021 DXFFJIVUXFUXLD-UHFFFAOYSA-N 475.570 5.670 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 14411577 CJHNGABEQIJORT-UHFFFAOYSA-N 487.021 5.525 0 40 JKAB O=C(CCC(=O)c1ccc(F)cc1)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 15634927 JIKRSYXPHUTIAQ-UHFFFAOYSA-N 495.359 5.535 0 40 JKAB COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ncc(Cc3cc(C)cc(C)c3)s1)=C2 15838742 MEEQODITYGRVAN-UHFFFAOYSA-N 452.963 5.941 0 40 JKAB CCCn1nc2ccccc2c1[P@](=Nc1ccc(C)c(C)c1)(Oc1ccc(F)cc1)C(C)(C)C 15906506 VXMSZHPFEDGFIR-UMSFTDKQSA-N 477.564 8.153 0 40 JKAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)COC(=O)CSc2ccccc2Cl)cc1 16044764 LCAWUQWCIDZCPF-UHFFFAOYSA-N 498.988 5.265 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(I)cc3Cl)o2)cc1Cl 16346686 ULBYPHKKYLORDY-RMKNXTFCSA-N 498.147 6.818 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nc2c1 16611071 JNIWYEATGPGJSN-MRXNPFEDSA-N 457.599 6.752 0 40 JKAB COc1ccc(-c2nc3c(n2C(C)=O)SC(c2ccc(Cl)c(Cl)c2)=NN3C(C)=O)cc1 16807270 AJYPATISCQAOQY-UHFFFAOYSA-N 475.357 5.346 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1)c1cccc(Cl)c1 17205951 BRGFIWBKRUZAMG-UHFFFAOYSA-N 479.776 6.134 0 40 JKAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 17270160 KIVDNYUXBWQLAP-UHFFFAOYSA-N 479.627 5.636 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1Cl 19820266 UASUVGQBYNBUAV-PKTZIBPZSA-N 459.933 5.005 0 40 JKAB Cc1ccccc1-c1nc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)ns1 20059928 MCZRMYVOPYDBBS-LBPRGKRZSA-N 467.645 5.374 0 40 JKAB COc1ccc(CN2COc3c(Cl)cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)cc1OC 20412267 DIZJWQWPHRBQAA-UHFFFAOYSA-N 491.971 5.715 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 20452132 SBBNYOSBSNMWSQ-UHFFFAOYSA-N 461.608 6.880 0 40 JKAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)cc2)C1 20456841 MCYNKUWCMFMAIZ-IBGZPJMESA-N 481.593 5.111 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1 21548936 KWTDNYWMQJKEKM-NACLUGOUSA-N 469.629 5.940 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)oc2cc1C 21578839 XLVFZZHHNFOZTB-UHFFFAOYSA-N 468.597 7.485 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(C)cc1 22275605 NGNMEKVLOUTJTD-UHFFFAOYSA-N 458.583 5.545 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)cc1 22278404 CHNNTDPXYJJPIT-UHFFFAOYSA-N 488.565 5.322 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 22429977 WZERYRFYSDVMTO-QGZVFWFLSA-N 477.413 5.375 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)cc1 22522558 YYZGRJHOCGXQSG-LJQANCHMSA-N 482.602 5.334 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1C 22536957 MVWIMQWGKVUYTJ-IBGZPJMESA-N 487.021 5.322 0 40 JKAB FC(F)Oc1cccc(-c2cc(-c3cccc(OC(F)F)c3)n(-c3ccccc3Cl)n2)c1 22571323 KYFFHKXTMUKSFF-UHFFFAOYSA-N 462.830 7.063 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2Cl)cc1 22571629 YZLPQNHSEVQTFP-KRWDZBQOSA-N 462.977 7.296 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)cc1 22708404 LXTDWGKXESSQHK-IBGZPJMESA-N 472.585 7.158 0 40 JKAB CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)cc1Cl 22714166 WXOKGCZCAZPTSN-UHFFFAOYSA-N 477.996 5.880 0 40 JKAB CCc1ccc(OCc2nnc(SCc3nnc(-c4cc(C)c(CC)s4)o3)n2CC(C)C)cc1 23989958 IXFRDGGAWKYYBB-UHFFFAOYSA-N 497.690 6.350 0 40 JKAB CCCCC1=N[C@@H]2Sc3c(SCc4c(Cl)cccc4Cl)ncnc3[C@H]2C2=C1CCC2 26464392 RXUVPASBVRSSPB-DENIHFKCSA-N 476.498 7.716 0 40 JKAB O=C(Nc1ccc(F)cc1)c1nnc(CSc2ncnc3cc(-c4ccc(F)cc4)sc23)s1 30789203 CBVIXCXXYNARHJ-UHFFFAOYSA-N 497.577 6.033 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3o2)cc1 32127508 VXCGPEQTQZPLSQ-UHFFFAOYSA-N 473.554 5.648 0 40 JKAB Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1NC(=O)c1ccco1 32738092 UNPUUBRRKKTANO-UHFFFAOYSA-N 457.452 5.712 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(Nc4cccc(NC(C)=O)c4)s3)cs2)cc1OC 32778999 TVKCTUZNEXUYGX-UHFFFAOYSA-N 499.643 5.673 0 40 JKAB Cc1ccc(C(=O)CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CCC(C)C)c(C)c1 32944606 FLCKIABPXASSSH-UHFFFAOYSA-N 493.673 5.420 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)Nc1ccc(Cl)cc1 33000653 ZHFGDEBPKSUVIM-UHFFFAOYSA-N 453.976 5.933 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)c(C)c4)sc3c2)c1 33000768 KOGKNRUHPHBMCX-UHFFFAOYSA-N 461.612 6.205 0 40 JKAB O=C(CSc1ncnc2ccccc12)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 35332629 IWEIPAHEEGTLBX-HLTQHOOWSA-N 470.554 5.731 0 40 JKAB CCOc1ccccc1NC1=NC(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)S1 35645451 KVGMUJUXKHWVHJ-BUVRLJJBSA-N 495.000 6.409 0 40 JKAB CN1C(=O)[C@@]2(CC(O)=Nc3c2sc(C(=O)O)c3-c2ccccc2)c2cc(Br)ccc21 36353711 OHHRUKBAVOXFOX-QFIPXVFZSA-N 483.343 5.130 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3nccs3)n2-c2ccc(OC(F)F)cc2)cc1 44088135 NWJHQECVBMPJSF-UHFFFAOYSA-N 488.541 5.337 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 44900750 OUIJGQXZTPBOHT-HSZRJFAPSA-N 487.021 5.667 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c(C)c1 44946563 ZJZCCEDYJQRXSL-GOSISDBHSA-N 456.995 5.273 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(OC)cc4OC)c3)nc2c1 57316104 OKISEHQVVKFFAX-UHFFFAOYSA-N 495.988 5.855 0 40 JKAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2cc(Cl)ccc2Cl)o1 57317028 DSVRCKNOOBEJPW-UHFFFAOYSA-N 491.168 7.206 0 40 JKAB CCN1N=C(SCC(=O)Nc2cccc(Cl)c2Cl)N=C(Oc2ccccc2)[C@H]1C 57401600 OKAADRJCXRNINU-CYBMUJFWSA-N 451.379 5.138 0 40 JKAB C[C@H](CCC(=O)NC[C@@H]1C[C@@H]2C=C[C@H]1C2)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 70666187 QEOLYXWMRHYDGQ-SSUCZICZSA-N 497.764 5.722 0 40 JKAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2 100839578 DLVRZMCNJPGLGY-CVXASFDDSA-N 463.347 5.156 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)sc3c2CCCCC3)c1 102328791 QAXFTQRBJCFMKX-LRGYGIHKSA-N 464.587 5.039 0 40 JKAB Cc1cccc(/N=c2/scc(-c3ccc(Cl)cc3Cl)n2CCc2ccc(Cl)cc2)c1 103370342 FYVULNVLAJCWHA-ZZIIXHQDSA-N 473.856 7.960 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)c3ccccc32)cc1 106757621 BFXWPTRFKHZKAJ-IWIPYMOSSA-N 473.598 5.047 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCc1ccc(Cl)cc1 107042656 ZEAPXVOAJFPDCS-UHFFFAOYSA-N 457.184 7.500 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cccc(-c4nc5cc(Cl)cc(Cl)c5o4)c3)o2)cc1C 107784148 CEEXHILZGVWVMO-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118916573 WLNARFZDISHUGS-WFPXCOHCSA-N 486.737 7.804 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118932470 OASNGRIZNZQEAH-OHYPQOKYSA-N 490.772 9.253 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](NCc4ccccc4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 118936228 ALSFRXSQNURIJU-JLNSNQBYSA-N 475.805 8.876 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C1/SC(=O)N(Cc2cccc(C)c2)C1=O 214622474 BRGPZXPNTABFAG-LZYBPNLTSA-N 497.208 5.765 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 222495924 LHLAIRPRYIEYNQ-KSFYIVLOSA-N 465.421 5.267 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222584349 XHCOMOWVJTXZSL-MUUNZHRXSA-N 472.629 5.095 0 40 JKAB Cc1ccc([C@@H](NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2)c(C)c1 222675214 OYWUNHTZUJJUEZ-SANMLTNESA-N 486.584 5.034 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C1CCCCC1 223112710 FUKNZTPDQSITFM-PKTZIBPZSA-N 470.063 6.784 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 223310948 KOUQHIQCNNQMJC-VWLOTQADSA-N 483.439 5.702 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 223406681 ONHOZCUQRCFUET-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB O=C(NCc1ccccn1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223435963 XGMHGHWZHKOJJB-NDEPHWFRSA-N 499.998 5.200 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n(-c2ccccc2)c1C 223480348 RCHYVRZUNLSFDI-CLJLJLNGSA-N 453.615 5.365 0 40 JKAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223505575 CCWMGAMLKYZVMP-HHHXNRCGSA-N 462.565 5.281 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)o1 223515441 DJQRBVQAVZEZOP-DNQXCXABSA-N 460.990 5.871 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)o1 223556258 FSTPHSPHUSWMFJ-BJKOFHAPSA-N 460.990 5.871 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1 223733952 WIUJDXBYJBLEQH-HSZRJFAPSA-N 489.454 5.168 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223749909 BTMUGEWJHKWZOE-FGZHOGPDSA-N 461.616 5.131 0 40 JKAB CCN(CC)[C@H](CNC(=O)c1cc(-c2ccc(OCC(C)C)cc2)on1)c1ccc(Cl)cc1 223809917 QMZMUZGMWYLKSB-XMMPIXPASA-N 470.013 5.843 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)CC(C)(C)c2ccccc2)cc1 223871263 OUJTYKCHBIEIJC-RJDQKLELSA-N 462.615 5.400 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(N2CCc3ccccc3C2)nc1 223916796 XLPVCHSBLFKYNH-UHFFFAOYSA-N 475.017 6.044 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224029374 BBJJHKGICGBMKW-FTJBHMTQSA-N 485.565 5.646 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)s1 224078578 XQOGMUKXKQUPHM-FCHUYYIVSA-N 450.633 5.532 0 40 JKAB Cc1ccccc1OCCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224120983 JQQWKXUFHRLJQI-SANMLTNESA-N 481.017 5.231 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1C 224283340 KAHIQJZGDXUPBA-IZZNHLLZSA-N 483.593 6.142 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1ccncc1 224359315 UTJUYGOJUUVDBO-WUFINQPMSA-N 481.669 6.244 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1c1ccc(Cl)cc1 224475316 GMBBZXWNZSXDSX-RRPNLBNLSA-N 481.024 6.856 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224476745 HRKWFRHBMNWINB-LJQANCHMSA-N 459.776 5.272 0 40 JKAB CCOc1ccc(C(=O)NCc2ccccc2OC)cc1COc1ccc(-c2ccccc2)cc1 224559118 UGTYMRPUUSOFTD-UHFFFAOYSA-N 467.565 6.270 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1C1CC1 224630221 VLJYBJRFMYJSPH-NSOVKSMOSA-N 480.637 6.804 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 224643995 VQDQGXGROHZYRO-KRWDZBQOSA-N 479.473 5.703 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224733131 NVOFNXVHIXKHFC-LJQANCHMSA-N 459.055 5.607 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224803789 JJZLUYOMRMTBDR-RUZDIDTESA-N 491.503 6.629 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)c(OC)c1 224823358 AXOWXBKSLDJPMD-RPBOFIJWSA-N 462.619 5.583 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224843046 WNIYOMADWWWRSG-OAQYLSRUSA-N 452.614 5.748 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224875404 DWDROGOQMKQKQE-SANMLTNESA-N 495.088 5.905 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1Cl 224949102 KOVULVYWAGMJTH-XZOQPEGZSA-N 461.978 5.106 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224950180 FFZYYBZCOORYQD-OAQYLSRUSA-N 450.623 5.056 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1 225017410 SXRZAFNJPAVBAX-MOPGFXCFSA-N 491.495 5.323 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 225117535 FEBXTXVDPMTRMA-WOJBJXKFSA-N 489.454 5.085 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 225211533 HZLBFGJYYWASSV-SJORKVTESA-N 451.007 5.044 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 225214398 VHCOGDXCBFEABG-XMMPIXPASA-N 459.005 5.668 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(C)cc1 225221319 YSCQEZQLUPUNPD-FQEVSTJZSA-N 489.454 5.250 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225249054 IJQOYTXMCKPXRM-SSEXGKCCSA-N 482.668 5.935 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCSCc3cccc(Cl)c3)c2)cc1 225300405 LUVQHKXFFHDVPZ-UHFFFAOYSA-N 497.129 7.088 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225474555 ZTQKSLMCVQWKTF-MRXNPFEDSA-N 453.435 5.169 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 225485163 PHLKUQVPFUFOOU-CJAUYULYSA-N 499.032 5.045 0 40 JKAB O=C(Nc1ccc(OCCCN2CCOCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCCC1 225556731 KDCGATQZEQDJNY-UHFFFAOYSA-N 491.459 5.935 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCCC[C@@H]4C)cc3)CCCCC2)cc1 225559468 BBIQMBPEKNIBNZ-QHCPKHFHSA-N 464.650 6.179 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(-c2ccccc2)c1)Nc1ccc(F)cc1 225602591 KTDBPBJXCQGXIB-FTJBHMTQSA-N 485.588 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 225631086 ICNHZBMTELONDH-OXJNMPFZSA-N 451.394 5.094 0 40 JKAB CCOc1ccc([C@@H](C)NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1OCC 225752115 ITSRJHBLISGAOI-GOSISDBHSA-N 455.624 5.158 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 226015833 OLUGUTWDXZIBMV-QGZVFWFLSA-N 489.424 5.162 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)CCC(=O)O1 247844704 RVZSDYIRDJLCRT-BMDTYRFXSA-N 476.657 6.887 0 40 JKAB O=C1C[C@H](c2ccnc3ccccc23)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253398269 CAURDBJBZNIANF-GOSISDBHSA-N 469.880 5.808 0 40 JKAB biogenic Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN2Cc2cccc(Oc3ncccn3)c2)n1 257284405 PCOLYGHPZNKBDY-JOCHJYFZSA-N 458.953 5.299 0 40 JKAB Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3cccc(Oc4ncccn4)c3)C2)n1 257336312 YNWXUUOPQWZUDM-NRFANRHFSA-N 467.529 5.179 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2c(C)cccc2C)cc1OCC 408626028 ZCNQGHULOVBXEW-UHFFFAOYSA-N 453.320 5.348 0 40 JKAB CCn1c(S/C(=C\c2cccc3ccccc23)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408633137 LTMUXVHYLSMHQK-HMAPJEAMSA-N 461.543 5.353 0 40 JKAB CC(=O)Nc1cccc(-c2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)n[nH]2)c1 408638254 QIFWWUYYCJJHIQ-UHFFFAOYSA-N 473.583 5.352 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc(Oc2ccccc2)cc1 408645549 LBVHINAVPFBSTA-UHFFFAOYSA-N 474.516 6.490 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc3ccccc23)cc1 408646516 PABSJGSRIKCBMI-UHFFFAOYSA-N 490.556 5.087 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc(SCc4ccc(Cl)c(Cl)c4)sc3c1)[C@H]1C=C[C@H]2C1 408748977 DCHBEHIIHZYGLY-QCQDVHPSSA-N 487.433 6.207 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1cccc(C)c1 408802865 INDVWIFBMIFKPR-UHFFFAOYSA-N 480.009 6.307 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@H]3C2=O)cc1Br 408919153 UBMOCSUQDMABTL-YCIYHOANSA-N 478.773 5.505 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccc(Cl)cc2)cc1 408926822 RIJRHJVCUUEHSZ-UHFFFAOYSA-N 495.453 5.975 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 408969694 SCCGTRDNJZRYPS-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(C)C)c(OCC)c3)N(C)C2=S)cc1 409038601 PNPTWRFOLGHGGA-STZFKDTASA-N 454.592 5.123 0 40 JKAB CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1Cl 409048276 VZMLAHKRILWINA-PDGQHHTCSA-N 452.359 5.816 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409064924 QYVWLRVOUKHNDX-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCCc1sc2nc(SCc3ccc(Br)cc3)n(-c3ccccc3)c(=O)c2c1C 409120507 WKULHEGGBSYOHI-UHFFFAOYSA-N 485.472 6.763 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(Cc3ccccc3Cl)c12 409144146 NIASAPWMBYJDFW-UUYOSTAYSA-N 453.007 6.598 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409166819 FXAGVCLYBINLCI-UHFFFAOYSA-N 459.015 5.693 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2c(C)cccc2C)C1=O 409175587 SNGVUJQIJQMPNA-JLPGSUDCSA-N 488.609 6.311 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)cc1Cl 409177155 CERAXMLLUHNJIQ-LZYBPNLTSA-N 465.756 5.086 0 40 JKAB COc1c(I)cc(-c2nc3ccccc3s2)cc1I 409195012 SGEQMFVDWIYXID-UHFFFAOYSA-N 493.107 5.181 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc(Cl)c1O 409222849 DKJVHEUXEVMSFE-MFOYZWKCSA-N 496.766 5.126 0 40 JKAB Cc1cccc(NC(=O)COc2c(Cl)cc(CNc3cccc(Cl)c3C)cc2Cl)c1 409249863 IWGYKDBPMOBNIF-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(OC)cc2)N[C@@H]1c1cccc(Cl)c1Cl 409336356 OBQRJPYDGLNZEO-HXUWFJFHSA-N 465.402 5.773 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409348780 STNBLEMJEXCEIL-UHFFFAOYSA-N 460.603 5.686 0 40 JKAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409364615 XQPWFJABWXVPBI-UHFFFAOYSA-N 481.405 5.232 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3cc(Cl)ccc3C)cc2Br)c(C)c1 409376230 WELRMYYYWWIZLW-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB COc1ccc(-c2[nH]c(-c3ccc(-c4ccccc4C(=O)O)o3)nc2-c2oc(C)cc(=O)c2O)cc1 1547138416 LCOMKQVBVFUUPU-UHFFFAOYSA-N 484.464 5.345 0 40 JKAB biogenic Fc1ccc(CN2CCN(C3=NCCCCCCOc4ccccc4Oc4ncccc43)CC2)cc1 1615141190 FJFBYWZYTWGWIU-UHFFFAOYSA-N 488.607 5.530 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3Cl)c3ccccc3n2)cc1OC 670982 NHPWFHVTQCBIIF-UHFFFAOYSA-N 453.325 6.478 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3)c2[C@@H](c2ccc(Cl)cc2)N1c1cccc(C(F)(F)F)c1 843894 WXYOEIDFZJGSCN-JOCHJYFZSA-N 453.851 6.499 0 40 JKAB CCc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)cc1 1332159 MWSUELJTZUPFOS-SANMLTNESA-N 468.532 5.513 0 40 JKAB Cc1cc(C)c(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccsc2)c(C)c1 1333685 ZVRAZRPCPWIKIB-RUZDIDTESA-N 466.672 6.111 0 40 JKAB O=C(CSc1nnc(Cc2csc(Nc3cccc(Cl)c3)n2)o1)OC1CCCCC1 1372356 NLKZJXVLXRJZAL-UHFFFAOYSA-N 465.000 5.482 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1)c1cccs1 1771776 NGXOMDSPERNDCJ-UHFFFAOYSA-N 482.435 7.038 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H](C)Oc1cccc(Br)c1 1783255 UUGGHXZFKHBLFA-CYBMUJFWSA-N 492.366 5.899 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N(c2ccccc2)c2ccccc2)n1-c1ccccc1 2074007 QHJZTOQWYBKNEX-UHFFFAOYSA-N 476.605 6.700 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 2081951 XNLZAPRWPJIGOT-CYBMUJFWSA-N 472.010 5.867 0 40 JKAB O=c1c(SCc2ccc(Cl)cc2Cl)c(S[C@@H]2CCCCO2)cnn1-c1ccccc1 2183682 NHDUEMKXPFDOMY-HXUWFJFHSA-N 479.454 6.450 0 40 JKAB Cc1ccccc1-n1c(SCc2ccccc2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3 2240739 ZNCRYZVXBWLWKD-OAQYLSRUSA-N 462.640 6.145 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2ccccc2)cc1 2257646 QWOPJXVGPRITHG-BJKOFHAPSA-N 454.555 5.190 0 40 JKAB O=c1c2c3c(sc2nc(SC(c2ccccc2)c2ccccc2)n1-c1ccccc1)CCCC3 2271261 RJRQMSZBVWQDCR-UHFFFAOYSA-N 480.658 7.208 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)ccc1NC(=O)c1cc2ccccc2o1 2354028 QZEOWYVXODGNCL-UHFFFAOYSA-N 470.912 7.159 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Br)cc1)N(CCCOC(C)C)C3=O 2356507 GZHQCWOYQNRNGG-QFIPXVFZSA-N 484.390 5.533 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1OC 2413061 LIVVQQTUUHGYGP-NRFANRHFSA-N 496.972 5.759 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(O)c(OC)c3)sc2c1 2439727 YWXQLLNZXKCXEC-HSZRJFAPSA-N 484.533 5.429 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2cccc(OC)c2)cc1 2442221 YRYOPXFTXNGLFY-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB COc1ccc(-n2c(SCC(=O)NCC(C)C)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2652108 GVPJNRLCPQSZPX-UHFFFAOYSA-N 452.624 5.105 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(F)cc2)c1 2721613 PXTWGCVQUUTLBQ-UHFFFAOYSA-N 496.585 5.661 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4C)cc3N2)cc1 3011638 GAMCMLDLJCCZSP-MJGOQNOKSA-N 464.875 5.766 0 40 JKAB O=C(Nc1ccc(Cl)cc1)OCCNC1=NC(=S)N(c2ccc(O)cc2)C12CCCCC2 3100788 DODJYYDWRUZHKN-UHFFFAOYSA-N 472.998 5.090 0 40 JKAB Cc1ccc(-c2nnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c3ccccc23)cc1C 3165879 DCGZGWHTCGJDFB-UHFFFAOYSA-N 484.647 6.825 0 40 JKAB Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1sc2ccccc2c1Cl 3166051 ROSWDEYQIHHZLE-UHFFFAOYSA-N 474.097 8.278 0 40 JKAB CCN(C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1cccc2ccccc12 3215886 WTJIIXVOZCSYEO-UHFFFAOYSA-N 494.978 6.918 0 40 JKAB COCCNC(=S)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(Cl)cc4)nn13)CCCC2 3227398 VXIHDEMMKAOWPS-UHFFFAOYSA-N 479.049 5.679 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(SC(F)F)cc1)Nc1ccccc1F 3249180 PBQSPTPYLYPXNK-UHFFFAOYSA-N 487.532 5.514 0 40 JKAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1oc2ccccc2c1CSC1CCCCC1 3288508 FEMYBBVGLLJPFZ-UHFFFAOYSA-N 463.555 5.452 0 40 JKAB O=C(COC(=O)c1cccc(Br)c1)Nc1ccccc1Sc1ccc(Cl)cc1 3312091 LRJRHGFTSYGTIH-UHFFFAOYSA-N 476.779 6.049 0 40 JKAB O=C(COC(=O)CSc1cccc2cccc(Cl)c12)Nc1ncc(C(F)(F)F)cc1Cl 3313252 ZLUKHFXKJHEXKR-UHFFFAOYSA-N 489.302 5.834 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc(Sc3cc(C)ccc3C)cc2)C(C)C)cc1 3327063 ODVNFCSROKDTBR-AREMUKBSSA-N 476.642 6.246 0 40 JKAB O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1cccc(Oc2ccccc2)c1 3331652 PTGUXRHSSKFFNE-UHFFFAOYSA-N 451.598 6.186 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc3c(s2)CC[C@H](C)C3)c(C)n1Cc1ccccc1Cl 3390172 WUMZOEMGQDMXNM-HNNXBMFYSA-N 456.007 6.033 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1 3439866 AZSIXHVHZZSDTJ-UHFFFAOYSA-N 499.518 5.396 0 40 JKAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 4087945 SCWHSJYIPHVOMP-UHFFFAOYSA-N 457.342 5.252 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccccc2C(=O)N(c2ccccc2)c2ccccc2)cc1C 4181969 VACAGWCVIVPBRZ-UHFFFAOYSA-N 463.533 6.322 0 40 JKAB CCN(CC)c1cccc(NC(=O)OCCOC(=O)Nc2cccc(N(CC)CC)c2C)c1C 4522502 XVKIIXXCFJRSBD-UHFFFAOYSA-N 470.614 5.793 0 40 JKAB c1cc(Nc2ccc(Nc3ccc(CN4CCCCC4)cc3)cc2)ccc1CN1CCCCC1 4774388 JWJUHMJSWFLBSI-UHFFFAOYSA-N 454.662 7.146 0 40 JKAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1 5948428 VFSQYXLGXNAUKV-UHFFFAOYSA-N 498.004 5.517 0 40 JKAB COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc3sc(C(=O)NC[C@@H]4CCCO4)c(N)c23)cc1 6147957 RFFCMIORAGAPFQ-IBGZPJMESA-N 494.016 5.783 0 40 JKAB CCc1cccc2c(SCC(=O)N3CCCc4ccccc43)nc(-c3ccc(F)cc3)nc12 6860477 IOPSSUNJNHRMSA-UHFFFAOYSA-N 457.574 6.070 0 40 JKAB CCOC(=O)CSc1nc(C)nc2c1sc1nc3c(c(-c4ccc(OC)cc4)c12)CCCC3 8386831 AEZFQKBWCZPOTM-UHFFFAOYSA-N 479.627 5.758 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cc(C)c(C)cc3C)cc12 8439078 RNAXUKUVMKMREE-UHFFFAOYSA-N 491.565 5.489 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3n2)cc1 8590737 WKKYEASVLDHIFC-UHFFFAOYSA-N 484.522 5.370 0 40 JKAB CCCc1n[nH]c(S[C@@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)n1 8718753 YKBILWMYNYMHQK-QGZVFWFLSA-N 454.905 5.902 0 40 JKAB O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8831963 ZNAHTCRKKDZZGK-UHFFFAOYSA-N 463.320 6.992 0 40 JKAB Cc1nnc(SCc2ccccc2)n1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8832408 YANWMNTYRDTQAO-UHFFFAOYSA-N 459.358 5.830 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccc2c(c1)OCCO2 8832841 YGRWIRFUYCRPJH-UHFFFAOYSA-N 481.533 5.546 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cccc2c(Cl)cccc12 8833379 SBOBXYCXCAQEIG-UHFFFAOYSA-N 491.403 6.817 0 40 JKAB O=C1N[C@@H](c2ccc(OCc3ccccc3)cc2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 8874905 FNIPDVZRPGGCAI-HHHXNRCGSA-N 481.621 5.740 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1NC(=O)c1cccs1 8900793 GCDHZDWINRETFV-UHFFFAOYSA-N 487.364 6.828 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccccc4Cl)o2)N3)C1 8919654 IAJALGRFFMPPEY-JLCFBVMHSA-N 455.023 7.632 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc2ccccc2c1 9064753 OZRDHVYQLKCAHM-FMIVXFBMSA-N 467.377 6.933 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3cccc(F)c3)nc(SCc3ccc(F)cc3)c1C2 9116407 RYTBOHWCRGJKAD-UHFFFAOYSA-N 463.509 5.606 0 40 JKAB CCN(CC)C(=O)CSc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CCC3 9161160 RYIIOHMXNAZUEH-UHFFFAOYSA-N 474.721 5.609 0 40 JKAB CC(C)N(C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)c1ccc(Nc2ccccc2)cc1 9220765 JNVONFZKRAEPLP-HHHXNRCGSA-N 488.613 5.017 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4ccc(Cl)cc4C)cc3n2)cc1 9226569 YECXXLDRIOPGRG-UHFFFAOYSA-N 483.399 6.396 0 40 JKAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccccc2)c(C)c1 9265177 YZXMVZGMXKTKTR-UHFFFAOYSA-N 499.640 5.413 0 40 JKAB COc1cc(/C=C2/C(=O)Nc3ccccc32)c(Br)cc1OCc1ccc(Cl)cc1 9296356 RWLVORBIWFUGDI-VCHYOVAHSA-N 470.750 6.183 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(Cl)cc2F)n1C(C)C 9329075 ZZQYKNHSNLAMKO-UHFFFAOYSA-N 462.978 5.578 0 40 JKAB Cc1cc(C)n(-c2nc(SCc3c(Cl)cccc3Cl)c3c4c(sc3n2)CCCC4)n1 9345305 KRLVIAOYFKTABS-UHFFFAOYSA-N 475.470 6.972 0 40 JKAB COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1CSc1ccccn1 9353179 VXMHJGQZHNAGST-HHHXNRCGSA-N 467.594 6.462 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cc4ccccc4)cc3)s2)c1 9365415 AJYMCNQTCHNETF-UHFFFAOYSA-N 488.638 5.729 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)n[nH]c1-c1ccc(OCc2ccc(C)cc2)cc1O 9410049 AOIUDCQTUIZTGL-UHFFFAOYSA-N 454.448 6.364 0 40 JKAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3cccs3)cc2c1 9427326 PVDKLDNAWCRFES-HSZRJFAPSA-N 476.001 6.648 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(-c4cccc(OC)c4)n3C)c2C)cc1 9442951 RHOUPVKEZDWRAS-UHFFFAOYSA-N 490.629 5.135 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2N=CNC2=N3)cc1 9450093 YQNJJGWMNKCCSV-BJKOFHAPSA-N 476.964 6.005 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@@H]1c1ccc(F)cc1 9500354 SNMFLFNLJLXUFE-LOSJGSFVSA-N 470.573 6.316 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)COc3ccc4ccccc4c3)c2)c(C)c1 9539847 FBLPRIHDVHTOEZ-UHFFFAOYSA-N 474.582 5.583 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(F)c(F)cc2Cl)c1 9586342 YLQLPCOSSSEJEK-UHFFFAOYSA-N 480.920 5.094 0 40 JKAB Cc1cccc(NC(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)cc2)c1C 9591971 TUKMIIKNBUKOQO-LJQANCHMSA-N 461.949 5.201 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2cc3c(C)nn(CC(C)C)c3s2)o1 9671752 GNFBNQFOIZXNGO-UHFFFAOYSA-N 477.546 5.433 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2[C@@H](C)c2ccccc2)cc1 9704150 ABPHJJLBWHKIBZ-HKUYNNGSSA-N 471.582 5.328 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)cc1 9752433 IUKMORDCBBRLIK-UHFFFAOYSA-N 491.569 5.165 0 40 JKAB C[C@@H](SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc(N)nc(Nc2ccccc2)n1 9884200 UCOJELWUHWUUFS-SNVBAGLBSA-N 483.812 5.591 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCCc3nc4ccccc4s3)c2)cc1 9884570 ADZFKOVKVFMPRS-UHFFFAOYSA-N 479.627 5.077 0 40 JKAB Cc1nc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)c(Br)cc1Br 10035180 GTEIHDISAKXHJQ-UHFFFAOYSA-N 471.218 5.165 0 40 JKAB COc1cc(NC(=O)CSc2nnc(Nc3cccc(C)c3C)s2)c(OC)cc1Cl 10557533 IPHJJMLWYRYEDF-UHFFFAOYSA-N 465.000 5.300 0 40 JKAB Cc1cccc(OCCn2c([C@H]3CC(=O)N(c4c(C)cccc4C)C3)nc3ccccc32)c1C 12062041 DPMCUOSXLCTOJA-QHCPKHFHSA-N 453.586 5.869 0 40 JKAB CC(C)(C)c1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 12193838 AUBIYKNMBZMNOR-NOZRDPDXSA-N 451.397 7.533 0 40 JKAB CCOC(=O)c1ccc(Oc2ccc3c(c2)OCO3)c(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c1 12410904 XKOUHPFRUFNXLL-IBGZPJMESA-N 489.568 6.325 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3cccc(Cl)c3)c(C)nc2n1Cc1ccc(Cl)cc1 12484846 HJRHYRJUXHLHRX-UHFFFAOYSA-N 482.415 7.081 0 40 JKAB CCCn1nc2ccccc2c1[P@@](=Nc1ccccc1OC)(Oc1ccc(F)cc1)C(C)(C)C 12491717 QJGIOBLOKWRGOL-UUWRZZSWSA-N 479.536 7.545 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2Cl)n1Cc1ccccc1 12494107 PBBYWONWKHMCAH-UHFFFAOYSA-N 464.978 5.386 0 40 JKAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2C)cc1Cl 12556948 XKEMHYRFJPJCKJ-UHFFFAOYSA-N 472.929 5.284 0 40 JKAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 12586333 NBTWHUBPALCQSK-QHCPKHFHSA-N 456.567 5.417 0 40 JKAB COc1ccc(CN2c3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3N3CCC[C@@H]32)cc1 12597379 GWRWLDWTEJMJHF-DEOSSOPVSA-N 469.994 5.096 0 40 JKAB Brc1cccc(OCCSc2nnc(Cc3cccs3)n2C2CCCCC2)c1 12619202 YUVDQPFDURMJSS-UHFFFAOYSA-N 478.481 6.369 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C45CC6CC(CC(C6)C4)C5)nc(SCC(=O)N4CCCCC4)c23)C1 12636458 FBRPOCWECIMVNA-LREROPASSA-N 495.758 6.389 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(Br)c2)cc(-c2nc3ccccc3s2)c1O 12843206 VPXHJOWDOPBMGV-UHFFFAOYSA-N 498.427 5.867 0 40 JKAB COc1cccc(Cc2cnc(NC(=O)C[C@@](O)(c3nc4ccccc4s3)C(F)(F)F)s2)c1 12915432 MEOLRHLXORUMMU-OAQYLSRUSA-N 493.532 5.131 0 40 JKAB COc1ccc(CSc2nc(CSc3ccc(Br)cc3)cc(N(C)C)n2)cc1 12949663 QWGRSUXXCFMJEE-UHFFFAOYSA-N 476.465 5.898 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(F)cc1Cl 13141105 DQZWILUHFQMTEH-UHFFFAOYSA-N 450.926 5.729 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)C(=O)N(C)c1ccccc1 13148418 PSDYHXDJGKWAJN-MRXNPFEDSA-N 483.515 5.548 0 40 JKAB COc1cccc(CSc2nc3cc(OC)c(OC)cc3c(=N)n2Cc2ccccc2Cl)c1 13394857 ISVRMOWUUPOKFG-UHFFFAOYSA-N 482.005 5.536 0 40 JKAB C[C@H]1N=C(SCc2c(F)cccc2Cl)N2[C@H](C)N=C(SCc3c(F)cccc3Cl)N12 13464613 CBQTZFKNNLDPPN-TXEJJXNPSA-N 487.428 6.388 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1 13499242 WNMRAPLZTZTVIN-VWLOTQADSA-N 462.642 5.478 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499521 FVTGOPUAOGDUDY-HHHXNRCGSA-N 496.615 5.316 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)ccc1OC(=O)c1ccccc1 13928880 QENSUHWRUZWAIE-ODLFYWEKSA-N 468.292 5.566 0 40 JKAB Cc1cc(C)cc(NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)c1 13936317 ZLHOJNKQJGQDKX-UHFFFAOYSA-N 453.633 5.838 0 40 JKAB COc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(OC)cc3)c2Cl)cc1 13960508 LESCJJAFIXQYFS-UHFFFAOYSA-N 457.332 6.729 0 40 JKAB COc1ccc(CN(C(=O)CSc2nnc(C3CC3)n2C2CC2)[C@@H](C)Cc2cccs2)cc1 14248859 WWSOOQKWANWIIG-KRWDZBQOSA-N 482.675 5.313 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1 14274523 NNFOPHIVRHGUHW-RMKNXTFCSA-N 495.771 6.131 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccccc1C(F)(F)F 14274578 YFYIPVRLDBXQGV-JXMROGBWSA-N 485.314 6.799 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 14276298 YVDXQOJJCGHGRP-UHFFFAOYSA-N 488.440 6.617 0 40 JKAB COc1ccc(NC(=O)Nc2cccc3ccccc23)cc1NC(=O)Nc1cccc2ccccc12 16227027 IMZMQTISQQVFTD-UHFFFAOYSA-N 476.536 7.290 0 40 JKAB CCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(-c3nnc(-c4ccc(C)cc4)o3)cc2)cc1 16288348 PLGCCWKIKXFBJK-SFHVURJKSA-N 471.513 5.295 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)N3CCC[C@H]3c3cccs3)s2)cc1Cl 16325561 IVAWMFHXMDYYCT-HNNXBMFYSA-N 451.042 5.761 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 16524881 SGNVFCXLHHZIEL-UHFFFAOYSA-N 455.288 7.847 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(Oc2ccccc2)c1)N(CCCN(C)C)C3=O 16749835 BYNNTCNAKYYKJZ-HHHXNRCGSA-N 482.580 5.699 0 40 JKAB CN(Cc1ccccc1)c1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16768362 DOBAYKUDJNEHSM-UHFFFAOYSA-N 469.386 6.486 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(Cl)cc2)cc1F 16789497 KSZPGVNCOGEVHU-UHFFFAOYSA-N 453.930 5.161 0 40 JKAB Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCN(c3ccc(F)cc3)CC2)n1 16945167 XNNCMANSHFMIRD-UHFFFAOYSA-N 469.568 5.441 0 40 JKAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 19932488 ZQVXISPHPJQDSH-SFHVURJKSA-N 472.994 5.472 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1 20042216 NICRNLLSOIUFMJ-IBGZPJMESA-N 452.576 5.325 0 40 JKAB COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 20049429 JTDLVWYAFPHLPJ-CQSZACIVSA-N 495.384 5.209 0 40 JKAB COc1cc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)ccc1-c1ccc(CO)o1 20144824 JRXLNUPGOXUYPM-UHFFFAOYSA-N 460.324 5.006 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N[C@@H]2CCCC[C@@H]2C)c2ccccc23)cc1 20355964 ICCBTPDZCPLOEC-LAUBAEHRSA-N 463.607 5.224 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(C(=O)OC(C)C)cc1 21123639 COHLYUUGFILYJK-RMKNXTFCSA-N 497.183 5.437 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccccc5F)CC4)ncnc32)c1 21796723 JZYLBWMKCXHLKQ-UHFFFAOYSA-N 491.570 5.497 0 40 JKAB CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)ccc1OCc1ccccc1Cl 22110080 FCKKLOQAGYYJPC-UHFFFAOYSA-N 466.994 5.982 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1)c1ccccc1 22429316 LFACJVQHCINEHV-QFIPXVFZSA-N 456.995 5.111 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cc(C)cc(C)c4)c3)nc2c1 22707810 JLZYWQOBHRSDMR-SFHVURJKSA-N 471.626 7.060 0 40 JKAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cccc(OCc2ccccc2)c1 23055405 IMDACVFWZSGENI-UHFFFAOYSA-N 461.949 6.021 0 40 JKAB COc1ccccc1OCC(=O)Oc1ccc2oc(=O)sc2c1-c1ccc(Br)cc1 27023991 NZYRKHPFUXCENS-UHFFFAOYSA-N 487.327 5.277 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1C 29616831 HAWYNFLRRHQKMZ-UHFFFAOYSA-N 468.475 5.264 0 40 JKAB COc1ccc(OC)c(CCC(=O)N[C@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)c1 29955968 LTPJOJOLRNXNDC-XMMPIXPASA-N 483.490 5.437 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 32093170 SUTFQUJUVUQIOR-FQEVSTJZSA-N 497.220 5.181 0 40 JKAB COc1ccc(-c2cc(NC(=O)C3(c4ccccc4)CCN(C(C)=O)CC3)ccc2OC(F)F)cc1 32804834 FLWRWXFUXBETQE-UHFFFAOYSA-N 494.538 5.482 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)Nc1ccccc1F 33000520 IXJYRCJYNJFLDC-UHFFFAOYSA-N 471.966 6.072 0 40 JKAB CCOc1ccc(-c2ccc(SCc3nc(-c4cccc(C(F)(F)F)c4)no3)nn2)cc1 33022020 VXYHNHNYSYOFRH-UHFFFAOYSA-N 458.465 5.903 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cccc(OCc5ccccc5)c4)c3)nn12 33744795 PMVWDCVFUMOHFP-UHFFFAOYSA-N 469.570 5.555 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4cnn(Cc5ccccc5C)c4)c23)cc1 36618919 DMMGZJIITSXXKC-UHFFFAOYSA-N 479.540 5.581 0 40 JKAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)cc2)C1 38855987 SUAYVLNUIQOSDK-VXKWHMMOSA-N 455.602 5.662 0 40 JKAB COc1ccc(NC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1OC1CCCC1 40068299 MTPAGDBLSIZWDV-UHFFFAOYSA-N 481.618 5.588 0 40 JKAB Cc1nc(NC(=O)C[C@@H]2CCCCO2)sc1-c1csc(Nc2ccc(Cl)c(Cl)c2)n1 40556445 NSSPIINIUQNHKC-ZDUSSCGKSA-N 483.446 6.523 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Br)cc2)cnc1SCC(=O)N1CCCC1 44086904 XBIGICHDXVNGFD-UHFFFAOYSA-N 456.409 5.325 0 40 JKAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(CCCc2ccccc2)C4)cc1OC 54313305 GQRSGCSRQVZHTQ-UHFFFAOYSA-N 457.526 5.262 0 40 JKAB biogenic CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@H]3CN1CCN(c2cccc(C(F)(F)F)c2)CC1 59410478 JWYNWNZVYGMCGY-SWXWDQRWSA-N 462.556 5.286 0 40 JKAB biogenic Cc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3NC(=O)c3ccccc3)c(O)n2)c1C 64774730 UWZPRULJAFROMP-SFHVURJKSA-N 499.596 5.233 0 40 JKAB CCOc1ccccc1-c1nc(Cn2ccn3nc(-c4ccc(Cl)cc4)cc3c2=O)c(C)o1 64977407 SDKXZQHNANMDSR-UHFFFAOYSA-N 460.921 5.227 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1cc(F)ccc1F 67216719 PLSQPIJYFWRVSQ-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)CC2 83925347 WUPKGAKUJDLKFP-DRMXPCRNSA-N 487.543 6.062 0 40 JKAB CC(=O)Nc1cccc([C@H](C)N(Cc2ccccc2)Cc2nc(-c3ccc(Cl)cc3)no2)c1 95947052 BOLGWWABIPAZRS-SFHVURJKSA-N 460.965 6.112 0 40 JKAB COc1cccc(N2C(=O)/C(=C/c3ccc(F)cc3)N=C2SCc2ccc(Cl)cc2)c1 96920771 XJXKLPNALGXAIH-XKZIYDEJSA-N 452.938 6.165 0 40 JKAB CCc1cccc(N2C(=O)N(C(=O)c3cc(OC)cc(OC)c3)[C@H]3C[C@@]2(C)Oc2ccccc23)c1 100032927 WGUGGPUWTAGQCU-RBJSKKJNSA-N 472.541 5.589 0 40 JKAB COc1ccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)cc1OC 100065338 WMMYQFDQTLOUMA-UHFFFAOYSA-N 496.567 5.283 0 40 JKAB Cc1ccc(C(=O)[C@@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)c2ccco2)cc1 100151803 FVJCTUJDQHORGG-FOVJLYNBSA-N 465.299 5.125 0 40 JKAB COc1cc([C@H]2Nc3ccccc3N=C3C[C@H](c4ccccc4)CC(O)=C32)cc(OC)c1OC 100425660 UUFWFJSCXOWSTJ-XRHLQHRESA-N 456.542 6.341 0 40 JKAB O=C(NC(=S)Nc1ccc(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1)C12CC3CC(CC(C3)C1)C2 100811930 MBPWILNDAHDNHM-SJVKGAKHSA-N 464.675 5.299 0 40 JKAB CCCC[C@H](CC)[C@@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)[C@@H]2ON1c1ccccc1 102729715 VEZFHJVGNZZXTO-ZPOKTZCFSA-N 450.579 5.370 0 40 JKAB COc1cc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(O)=C32)cc(OC)c1O 102759728 HKVMPKIOWONBOC-ODXCJYRJSA-N 468.897 5.075 0 40 JKAB O=C1[C@@]2(c3ccccc3)C[C@@H](c3ccccc3)[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1 103138631 BVMDBHAZWKSPEE-ZTTBVOJYSA-N 488.630 8.244 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 107809998 HNMJTKOLVKZFCL-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB Cc1cccc(C(=O)N[C@H](c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)C(C)C)c1 108918277 WGZUROWFZORHHP-IBGZPJMESA-N 463.434 5.850 0 40 JKAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 195528758 VKVKMUNLOJTFBN-DXEZIKHYSA-N 488.028 5.600 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1 216292866 CIMODMMLOVWVLS-AREMUKBSSA-N 480.630 5.630 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 222540182 MKTZSFHIXPHGFV-NLFFAJNJSA-N 468.638 5.094 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)NC(C)C)cc1OCC 222595303 ZILLAXFUUJBUEZ-HSZRJFAPSA-N 489.056 5.402 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 222637524 HDWSGGNMSNCASL-GFCCVEGCSA-N 494.271 5.697 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 222736774 JEUCZGRDEQZHOW-HSZRJFAPSA-N 479.448 5.793 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1C 223204265 WEIAVCXSYHVXOO-RTBURBONSA-N 491.495 5.323 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 223326320 UPPHSRQHBCEOOL-LJQANCHMSA-N 485.455 6.413 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 223363395 SEBDGEAGIFHMEW-XMMPIXPASA-N 485.411 5.148 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c(Br)c1 223364229 ICAIGOTXWIGUBU-XZOQPEGZSA-N 494.414 6.178 0 40 JKAB CC[C@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223482212 DFCDJOMHGFPQJS-OXJNMPFZSA-N 471.450 5.341 0 40 JKAB COc1cc2c(cc1S(=O)(=O)Nc1ccc(C34CC5CC(CC(C5)C3)C4)cc1)CCCC2 223612935 UZTFBITZFLNRJT-UHFFFAOYSA-N 451.632 5.843 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 223643218 UKEHABWCCZHZIV-VWLOTQADSA-N 452.639 5.395 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1 223785092 IPQWIJHRADNOEQ-MOPGFXCFSA-N 460.422 5.481 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 224088627 BBYJWJJSWWPSFO-HNNXBMFYSA-N 497.886 5.527 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccc(Cl)c(C)c1 224209195 QYCVUYJYZOWZBE-UHFFFAOYSA-N 450.966 5.198 0 40 JKAB Cc1cccc(CN(C(=O)CCCOc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224245607 ITWYFCACWGZQEH-NDEPHWFRSA-N 486.656 5.709 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224314916 DONLKKSCOFDWTQ-SANMLTNESA-N 493.047 5.446 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccccc1C 224376231 AGMVKFUPMCHACK-UHFFFAOYSA-N 465.593 6.815 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Cl)s2)N1c1ccc(Br)cc1 224484136 QDSCCANDFVONPZ-DLBZAZTESA-N 450.814 5.736 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224507156 WKQXRDIVQSKACK-AREMUKBSSA-N 497.466 6.459 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1cc(C)cc(C)c1C 224609262 DRRZAGZMHKAXLK-UHFFFAOYSA-N 468.391 6.604 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224668496 CXFUPKYUFMCJAL-JOCHJYFZSA-N 481.489 6.055 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 224779640 ZVRHRJXQDLIPRS-QGZVFWFLSA-N 463.405 5.238 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 224875310 OVEHCIJRWIFBNL-RUZDIDTESA-N 481.061 5.597 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 225091162 IDCKSVYAZLUSCX-WJOKGBTCSA-N 496.695 6.773 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3nnc(SCc4ccccc4)s3)cc2)cc1 225107083 FZADVFVHLIFSAW-UHFFFAOYSA-N 463.653 6.683 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1C 225154433 LODWDVKPAJIXFU-FTJBHMTQSA-N 485.613 5.358 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1Cl 225175143 LRFQNUNELAKQCR-INIZCTEOSA-N 465.396 5.541 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 225313285 XSJKXNAZBYUGGO-MHZLTWQESA-N 460.593 5.233 0 40 JKAB S=C(NCCSCc1ccc(Cl)c(Cl)c1)Nc1ccc(Br)cc1 225344229 JNANKVIZTWAHSR-UHFFFAOYSA-N 450.254 5.976 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(C3CCCCC3)c2)N1c1ccc(OC2CCCC2)cc1 225382269 RILQXIMWPCOVDZ-VSGBNLITSA-N 486.685 6.887 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 225494745 HLYIBVXJPWSBLR-AUSIDOKSSA-N 461.071 5.604 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 225587574 MNGQVVGCIGUGEJ-AUSIDOKSSA-N 461.071 5.604 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 225612434 CXEXMLUYHVIDBW-KRWDZBQOSA-N 479.448 5.612 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225613226 YXDYZJFLBKGZBE-BTYIYWSLSA-N 469.840 5.911 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 225613270 LQKWQMNJOOTDCP-QVKFZJNVSA-N 453.385 5.397 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 225715973 NSRUGZOOHZKJLE-JPYJTQIMSA-N 495.516 6.339 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225865477 XXTGJSOQRMZGJM-IBGZPJMESA-N 483.033 5.233 0 40 JKAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 225906786 VJZYDLTUTSYFEE-GDBMZVCRSA-N 482.249 5.946 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCCC[C@@H]3c3ncc(Cc4ccc(F)cc4)o3)on2)cc1 257205942 BBEAVPKPLUJYPW-HSZRJFAPSA-N 461.493 5.436 0 40 JKAB CCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc2O1 260763940 IOKKWQUIWVDUPZ-PXNSSMCTSA-N 479.042 5.002 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)Nc1ccccc1Cl 408562502 QISPCXRXMLAPTP-UHFFFAOYSA-N 491.396 5.152 0 40 JKAB COc1ccc(NC(=O)CNC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)cc1Cl 408562900 SFDGPTKCCJMPCT-UHFFFAOYSA-N 483.735 5.196 0 40 JKAB Cc1cccc(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccccc2)c1 408629806 IGKUCGMHLJCDPJ-UHFFFAOYSA-N 470.594 5.096 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 408676444 ODLFCAGNVCZLFC-UHFFFAOYSA-N 490.559 6.405 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccc(C)cc5)cc4)c3)C(=O)[C@@H]2C1 408676908 DMMRPNYYXHYSGQ-IZZNHLLZSA-N 466.537 5.885 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(Cl)cc2)cc1 408693715 CIXREDSHYOJRHD-UHFFFAOYSA-N 473.747 6.155 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(F)cc2)c(C)c1 408695051 OKAFPLZSMHEDHF-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2cccc(Cl)c2)c(C)c1 408697481 JRVAQVVYPYIFSM-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2cc(Cl)ccc2C)c1 408699260 VVBDKQRPKXFWMX-UHFFFAOYSA-N 480.351 5.898 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 408730041 DOTSMDHRCFIQPW-WOHWVRMTSA-N 485.539 5.670 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(N)=O 408801134 UDFWKUBCZXRMBI-OPHWXPLVSA-N 494.637 5.003 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3cccc(F)c3)cc2)C(=O)N1Cc1ccc(Cl)cc1 408866816 GTPHJUOZCUYEBU-XKZIYDEJSA-N 453.922 6.295 0 40 JKAB COc1ccc(OC)c(COc2ccc(-c3nc(O)c4c5c(sc4n3)CCCCC5)cc2)c1 408993601 WRRRTUQHBBOXEZ-UHFFFAOYSA-N 462.571 5.929 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4Cl)cc3)C(=O)O2)cc1 409003751 KSNNZALRCDHKKS-ULJHMMPZSA-N 475.928 6.083 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccc(C)c(Cl)c2)cc1 409029038 ULTBKKTUGZNSOB-UHFFFAOYSA-N 495.110 5.334 0 40 JKAB CCOC(=O)c1c(-n2c(C)cc([C@@H]3NN=C(c4ccccc4)S3)c2C)sc2c1CCCC2 409160663 HPPJYKNFDLFWLB-HSZRJFAPSA-N 465.644 5.908 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409172684 FZFXUJPZTBSJRW-LPYMAVHISA-N 497.378 6.377 0 40 JKAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409174908 VNOVMZFJRDCESK-JAHWITQGSA-N 493.651 6.764 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSCc1c(Cl)cccc1Cl)c1ccccc1 409179641 SEJGJJKRECLXIJ-MRXNPFEDSA-N 473.425 6.356 0 40 JKAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccccc3)cc2)cc1 409180031 VMZMTAGDTXHRMR-MUUNZHRXSA-N 484.573 5.750 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C1=O 409208267 BQRZLOVTRBANMN-KEBDBYFISA-N 477.941 5.294 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCC(=O)Nc1ccccc1 409252170 RAFYWEVAOIDZDB-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB COc1cc(-c2nc(O)c3ccccc3n2)ccc1OCCSc1cccc2ccccc12 409267233 MQPGZIQOTVMFQY-UHFFFAOYSA-N 454.551 6.335 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)n1CC 409343242 DNBIBUOSSNCLAJ-UHFFFAOYSA-N 475.014 5.277 0 40 JKAB COc1cc(CCc2nc(-c3cc(C)ccc3OC(C)C)ccc2C(=O)O)cc(OC)c1OC 585265651 WSCGATWZLPDEBK-UHFFFAOYSA-N 465.546 5.353 0 40 JKAB Cc1cc(C(=O)COc2cccc([C@@H]3OC[C@@H](c4ccc(Cl)cc4)C[C@H]3C(C)C)c2)c(C)n1C 585292351 HWIPDRBMLXORKJ-FSEMWLHASA-N 480.048 7.074 0 40 JKAB Cc1c(C(=O)N2CCCCCCCN(C(=O)C(C)C)c3ccccc3C2)cccc1N1CCCC1 643588370 VSQGJVUGGAWMQF-UHFFFAOYSA-N 475.677 6.191 0 40 JKAB COc1cccc(C(=O)N2CCCCCCN(C(=O)c3cccc(C)c3)Cc3ccccc32)c1 2037885060 VROMPGPEEOAVCW-UHFFFAOYSA-N 456.586 5.867 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cccc(Cl)c3)n(-c3ccccc3)c(=O)c2c1C 641132 KEVMOLFFEVCJKV-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 661074 JTFYEODJLBKAEI-CQSZACIVSA-N 492.432 5.135 0 40 JKAB O=C(c1cccc(Br)c1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2 725085 GEYBDIDWRKGBME-XMMPIXPASA-N 475.342 5.447 0 40 JKAB Cc1cc2cc(CN(Cc3ccccc3)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1C 878742 RSZSSOYIVAPUJN-UHFFFAOYSA-N 455.627 5.264 0 40 JKAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1ccc(Cl)c(Cl)c1 902246 FWYCUUYNDGVNBA-UHFFFAOYSA-N 462.280 5.471 0 40 JKAB Cc1ccc(F)cc1NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 920112 HOQCFNVTCRMVFW-UHFFFAOYSA-N 479.455 5.460 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)cc1F 1331818 HLQOUUQCGIEPBH-HHHXNRCGSA-N 472.585 5.829 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(Cl)c(F)c2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)s1 1364991 GRLSQDLSLLREFR-JOCHJYFZSA-N 497.979 5.850 0 40 JKAB COc1ccc(NC(=O)N(CCc2ccccc2C)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 1371055 UEBCJUCDQLIICN-UHFFFAOYSA-N 469.585 5.739 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374174 LIYKUGCHTUQBMM-HHHXNRCGSA-N 496.590 5.164 0 40 JKAB COc1ccc(C2=C[C@@H](c3ccc4c(c3)OCO4)c3c(c4ccccc4oc3=O)O2)cc1OC 1748900 YVZUMPZSJNLBMY-SFHVURJKSA-N 456.450 5.104 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(C)cc4)ccc3c2=O)cc1 1772209 QZIQPDHRSYEQNL-UHFFFAOYSA-N 470.399 6.140 0 40 JKAB COc1ccc2c(c1OC)[C@@H](C(Cl)(Cl)Cl)N1CCc3cc4c(cc3C1=C2)OCO4 2030457 CAGHPRDTHLKFCW-FQEVSTJZSA-N 454.737 5.214 0 40 JKAB biogenic CCc1cccc(CC)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1 2074259 PFZXGUSORNXBKW-UHFFFAOYSA-N 491.060 6.367 0 40 JKAB O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OCc2ccccc2)cc1OCc1ccccc1 2080956 MSCFVIUBHTYPJW-PKAZHMFMSA-N 479.507 6.328 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(OC)cc2)cc1 2155832 AECRCZLAYRPKAY-SANMLTNESA-N 469.537 5.215 0 40 JKAB biogenic COc1ccc(/C=C/C(=O)N2c3ccc(C)cc3[C@@](C)(c3ccc(Cl)cc3)CC2(C)C)cc1OC 2260521 NQXVHHYLWGKQDO-DTYQJANHSA-N 490.043 7.200 0 40 JKAB Cc1ccc(C(=O)N(c2ccccc2)[C@@H]2C[C@H](C)N(C(=O)c3ccco3)c3ccccc32)cc1 2312839 XTAUCMMEZFQXMG-HFZDXXHNSA-N 450.538 6.415 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 2432059 LJVSYVSRXOOXRW-UHFFFAOYSA-N 498.992 5.281 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c(C)n1C 2641465 GMKXLOSCNJPGKJ-UHFFFAOYSA-N 477.358 5.659 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncnc3c2oc2ccccc23)sc2c1CCC2 2722801 ZOWJMKOOPZQAHA-LBPRGKRZSA-N 467.572 5.222 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(Cl)cc1Cl 2798567 LPCOKMVZJXDMPA-LLVKDONJSA-N 472.319 6.589 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)N(CC)c2cccc3ccccc23)s1 3296865 VHBDCEYXOOLDIA-UHFFFAOYSA-N 464.616 5.979 0 40 JKAB CCOc1ccc(OCCCC(=O)N(Cc2ccccc2)c2nc3ccc(OC)cc3s2)cc1 3333662 KIACBYYCWKITLG-UHFFFAOYSA-N 476.598 6.096 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)c(C)c1 4123119 SHKZVNFMDBZREB-UHFFFAOYSA-N 481.375 5.396 0 40 JKAB O=C1O[C@@H](c2ccccc2)N(C(=O)c2ccccc2)[C@@H]1Cc1ccc(OCc2ccccc2)cc1 6005123 PQYKHUFXGSMFST-PXJZQJOASA-N 463.533 5.575 0 40 JKAB S=C(Nc1ccccc1)Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 6144162 HHHXOQMVGLWTBE-UHFFFAOYSA-N 470.641 7.878 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1cc(Br)ccc1Br 8387061 JVZMLLRPSKYLDV-FQEVSTJZSA-N 474.148 5.993 0 40 JKAB CCc1ccc(Cc2cnc(NC(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)s2)cc1 8612627 QXPRDEPWIXTUJE-RUZDIDTESA-N 468.578 6.003 0 40 JKAB aggregator Cc1c(-c2ccccc2)nc2c(Cl)cccc2c1C(=O)OCC(=O)c1ccc(Br)cc1 8722274 XKZPLQXIHBEFHO-UHFFFAOYSA-N 494.772 6.666 0 40 JKAB COc1ccc(CN(CC[C@@]2(c3ccc(C)cc3)CCOC(C)(C)C2)C(=O)c2ccco2)cc1 8740230 YNFWTQNBZFWAQA-GDLZYMKVSA-N 461.602 6.156 0 40 JKAB biogenic COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cc2ccccc2cc1OC 8835253 LOOZUSONXXJNDW-UHFFFAOYSA-N 499.617 6.261 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1 8835599 BJXMWVOQYSDHJO-NTEUORMPSA-N 495.988 5.136 0 40 JKAB C[C@@H]1[C@@H](c2ccccc2Oc2cccc(C(F)(F)F)c2)c2cc3c(cc2O[C@@]1(C)O)OCO3 8857204 MBCSENMNAYNPJH-CRPXVTAWSA-N 458.432 6.095 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CN3CCCC[C@@H]3C)sc3c2CC[C@@H](C(C)(C)C)C3)c1 8918700 OYOSFXQMLGPBLC-VQTJNVASSA-N 481.706 6.273 0 40 JKAB O=C(Nc1cccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1)c1cccs1 9064765 MBTYZKXSRKBTTQ-UHFFFAOYSA-N 465.987 5.934 0 40 JKAB Cc1cc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1C 9064839 NOPOLJXOHAIPED-GQCTYLIASA-N 461.370 6.102 0 40 JKAB Cc1ccc(Nc2nnc(-c3ccc(OCC(=O)N4CCCCC4)cc3)c3ccccc23)c(C)c1 9109601 ZSDHIQWCDDSKJS-UHFFFAOYSA-N 466.585 6.049 0 40 JKAB O=C(CSc1nnc(C(c2ccccc2)c2ccccc2)o1)Nc1cccc(Cl)c1Cl 9199932 SVCWCNJYTIDXSQ-UHFFFAOYSA-N 470.381 6.287 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@H]3c2ccc(C)cc2)cc1 9291792 VLHXGECSCTYMDI-FTJBHMTQSA-N 482.609 6.185 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 9304032 NIOVCJVIGPLNDE-WFASDCNBSA-N 460.334 5.287 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C=C(c1ccccc1)N2 9331035 HSMYSPQKLCGUNK-HRNYAPDYSA-N 467.504 5.134 0 40 JKAB O=C1C[C@H](c2ccc(F)cc2)Cc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21 9345779 JULWQKFHEGPQGA-LJQANCHMSA-N 461.500 5.882 0 40 JKAB Cc1[nH]nc(-c2ccc(OCc3ccccc3F)cc2O)c1Oc1ccccc1Br 9410213 JASSSNZAFCKPGN-UHFFFAOYSA-N 469.310 6.364 0 40 JKAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4nc5ccc(C)cc5s4)ncnc32)c(C)c1 9517764 TZLAKFAVZVWVSN-UHFFFAOYSA-N 460.588 5.081 0 40 JKAB CCC(=O)N(c1nnc(SCc2csc(N(C(C)=O)c3ccccc3F)n2)s1)C1CC1 9533172 KJDPFIKSAARONE-UHFFFAOYSA-N 477.612 5.016 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(C)c1 9569811 XLJBLBQGKRDGHI-UHFFFAOYSA-N 456.615 5.768 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccc2c(c1)CCCC2 9606760 HWKIZUYTJKRTLH-FQEVSTJZSA-N 483.641 5.237 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCCOC(C)C)c1 9751953 KHHUZWCCGAOEGK-UHFFFAOYSA-N 479.602 5.305 0 40 JKAB O=C(COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)c2cccs2)cc1)N1CCCCC1 9781675 MLIGRSNVODBIQM-XMMPIXPASA-N 473.598 5.131 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2C)c1 9834262 IAYLBGKDHBZMPW-UHFFFAOYSA-N 469.566 5.788 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2C)cc1 9834264 XLJGLCFRYHLKHZ-UHFFFAOYSA-N 471.538 5.180 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(CC)cc3c2=O)cc1 9855870 MPUDJGDOTOVYDI-UHFFFAOYSA-N 456.517 5.135 0 40 JKAB COc1cc(CN2CCC[C@@H](C(=O)N(C)Cc3ccccc3)C2)ccc1OCc1ccccc1 9933452 UHRNIJLAKBMBGU-AREMUKBSSA-N 458.602 5.145 0 40 JKAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 9934142 FJNVWDLBASAQJJ-QHCPKHFHSA-N 495.938 5.244 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F 9988409 CTBHDOOFPPIWEN-ZHACJKMWSA-N 495.860 5.496 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)nc3c2)cc1 10120190 NNDBAYWAAVSIKF-UHFFFAOYSA-N 476.529 5.952 0 40 JKAB CCn1c(SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)nc2ccccc21 11421436 HBHCMZHTYLBWNW-UHFFFAOYSA-N 469.998 5.289 0 40 JKAB O=C(NC1CC1)[C@@H](Sc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccc(F)cc1 11808491 LVXRSQQWUMFNRR-FQEVSTJZSA-N 453.539 5.749 0 40 JKAB O=C(c1ccccc1)N1N=C(c2ccccc2)C[C@@H]1c1cc2cc3c(cc2nc1Cl)OCCO3 12140163 MERMHDUGGCPAHI-HSZRJFAPSA-N 469.928 5.651 0 40 JKAB CC(C)(C)c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 12193084 CTEQVVGBWICFFQ-ZCYQVOJMSA-N 461.403 6.989 0 40 JKAB COc1ccccc1N(C(=O)Cc1c[nH]c2ccccc12)[C@@H](C(=O)NC1CCCCC1)c1cccnc1 12475478 LGONGRCISOIWGS-GDLZYMKVSA-N 496.611 5.337 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nnc2-c2cccc(Cl)c2)cc1 12546683 BEKOKTIKKLKWGO-HDICACEKSA-N 485.053 5.583 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Nc1nc(-c2ccncc2)cs1 12555227 AOBDQCAANHTJNV-DHZHZOJOSA-N 483.984 6.363 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)Nc1cccc(Br)c1 12623621 AGBHKLQMKGNXBF-UHFFFAOYSA-N 474.738 5.477 0 40 JKAB CCOc1cc(-c2ccc(SC)cc2)c/c(=N\c2ccc(NC(C)=O)cc2)c2c(C)oc(C)c12 12659386 LVERWHAXHKLZIU-QCWLDUFUSA-N 472.610 7.028 0 40 JKAB biogenic CC(=O)N[C@H](CC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCCCC1)c1ccccc1 12676960 SJCVRCSPHXTJSF-HSZRJFAPSA-N 489.641 5.556 0 40 JKAB Cc1ccc(C)c(-n2c(S[C@H](C(=O)N3CCCCC3)c3ccccc3)nc3ccccc3c2=O)c1 12850623 LUBVEWQFXSDLPQ-SANMLTNESA-N 483.637 5.848 0 40 JKAB COc1cccc(CN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C(C)C)cc2)c1 13026702 WZPSIZAWQPZZTQ-HHHXNRCGSA-N 474.601 5.854 0 40 JKAB COc1cccc(-c2nn(CN(C)Cc3ccccc3)c(=S)n2-c2ccc(Cl)cc2)c1 13063493 PVXJIVYXINFXRP-UHFFFAOYSA-N 450.995 5.822 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccc(OC)c2)cc1 13497947 VPKMMJZKYQJSKZ-HHHXNRCGSA-N 492.641 5.137 0 40 JKAB Cc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)[C@H](c2nnnn2Cc2ccco2)C(C)C)cc1 13500336 JLOMAMIHOJCYEV-MHZLTWQESA-N 496.615 5.172 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500746 QHWGAJWKQQGYNO-JOCHJYFZSA-N 464.639 5.183 0 40 JKAB O=c1[nH]c2c(cc1CNCc1ccccc1Cl)c(-c1ccc(F)cc1)nn2-c1ccccc1 13564711 UUJMZTBFMIEFNO-UHFFFAOYSA-N 458.924 5.463 0 40 JKAB COc1cc(-c2nc(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cs2)cc(OC)c1OC 13690608 DCZIREGBDBQJES-UHFFFAOYSA-N 486.899 5.689 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccc(OC)cc2)cc1 13777576 GLYBTCBCHIMXHR-VWLOTQADSA-N 486.531 6.248 0 40 JKAB CC(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccc(Cl)cc32)cc1 13943187 GSRYVHODUAKYCF-SSEXGKCCSA-N 483.995 6.624 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)c1 14117176 TWLITWSGDVTWFG-UHFFFAOYSA-N 484.931 5.414 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)cc3O)oc2c1 14270154 BMNGHKKTJKLWQO-UHFFFAOYSA-N 461.543 5.423 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1sc2cc(Cl)ccc2c1Cl 14291064 MLCUFFXHXCLXEM-UHFFFAOYSA-N 496.463 6.783 0 40 JKAB Cc1cc(NC(=O)c2ccccc2F)n(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)n1 14359063 HWJUVJUUBBQADH-UHFFFAOYSA-N 459.912 5.624 0 40 JKAB COc1ccc([C@H]2SC(c3ccccc3)=Nc3c2c(C)nn3-c2ccc(F)cc2)cc1OC 15084695 HPSFOJALXBARFA-XMMPIXPASA-N 459.546 6.252 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc([C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c1C 15974697 VPSWURZBHRIPRB-HXUWFJFHSA-N 482.606 5.226 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C(=O)O2)cc1 15978215 OJTJAIMABRBGSI-HMAPJEAMSA-N 463.917 5.671 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16001725 PUGAEBIMAPRSDJ-CBPXPLCBSA-N 495.387 5.453 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccc(CC)cc4)cc3n2)cc1 16193205 NXQIZDIIADRCHD-UHFFFAOYSA-N 492.048 6.106 0 40 JKAB O=C(/C=C\c1ccccc1)N[C@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 16790888 RNCHQAWWYPISEO-ZBTGYSDGSA-N 463.217 5.152 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2-c2ccc(OC)cc2)cc1 16807898 OQQFKKQPCLSKFI-UHFFFAOYSA-N 488.613 5.635 0 40 JKAB COc1ccc(-n2c(SCc3nc(-c4cccc(C)c4)no3)nc3ccsc3c2=O)cc1 16842981 GSAWQXYOTFZSNL-UHFFFAOYSA-N 462.556 5.107 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 17201264 AUYZGDXYRAZZNS-UHFFFAOYSA-N 477.611 5.390 0 40 JKAB CC(=O)c1oc2ccccc2c1N/C=C1/C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 17885780 KHNKVBUIBDJGNJ-KGENOOAVSA-N 490.437 6.294 0 40 JKAB COc1ccc([C@@H]2CC(=O)c3cn4nc(SCc5cccc6ccccc56)nc4nc3C2)c(OC)c1 19816917 GWLMEDFHOASTMU-IBGZPJMESA-N 496.592 5.500 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2ccncc2)cc1 19823368 CWYZYHVGKNOFNE-UHFFFAOYSA-N 473.602 5.384 0 40 JKAB Fc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 19894406 YGLWKVDJAAQUJZ-UHFFFAOYSA-N 492.520 6.213 0 40 JKAB O=C(Nc1ccccc1OCCOc1ccccc1NC(=O)c1ccc(F)cc1)c1ccc(F)cc1 19898437 PAXYVMNWVRXENF-UHFFFAOYSA-N 488.490 5.927 0 40 JKAB CC1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=S)N2C(=O)c1ccc(F)cc1 20152223 DYAQDGBEBHUSKZ-UHFFFAOYSA-N 459.384 5.767 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3)nc2c1 20314092 OPMKRDPMYYSLGD-HNNXBMFYSA-N 463.990 6.789 0 40 JKAB COc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCN(c4ccccc4)CC3)c2c1 20382062 YTWADYFDTJFMOR-UHFFFAOYSA-N 494.016 5.056 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)ccc3o2)cc1 20411287 POPHYBSPRSOALC-UHFFFAOYSA-N 491.374 8.437 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cccc(C(=O)Nc2ccc(Br)cc2)n1 20479481 CISWTBHUNHVEQU-UHFFFAOYSA-N 475.140 5.111 0 40 JKAB CCOc1ccccc1NC(=O)N1CCC2(CC1)N=C(SCC)C(c1ccc(C)c(C)c1)=N2 20578343 HODVRAQOGRRAHT-UHFFFAOYSA-N 464.635 5.681 0 40 JKAB Cc1ccc2c(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cccc2n1 21595778 BVBJWSVTLXMOKL-UHFFFAOYSA-N 456.354 6.237 0 40 JKAB O=C(c1ccccc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 21796775 AMAPHNXIEAYTNM-UHFFFAOYSA-N 493.998 5.703 0 40 JKAB CC(C)n1cnc2nc(CSc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cc(=O)n21 21801020 MNTIBCGQBSNANE-UHFFFAOYSA-N 468.970 5.062 0 40 JKAB Cc1cccc(NC(Nc2cccc(C)c2)=C(C(Br)=C(Cl)Cl)[N+](=O)[O-])c1 21966538 UHOPOLWEZBMPQV-UHFFFAOYSA-N 457.155 6.315 0 40 JKAB CCCCc1c(N/N=N\c2ccc(Cl)c(Cl)c2)n(Cc2ccccc2)c2ccccc12 22002322 URHNJEBEXCDEPK-UHFFFAOYSA-N 451.401 8.450 0 40 JKAB C[C@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 22429928 OHKHWSIMDLZGKT-HNNXBMFYSA-N 481.376 5.205 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cc(Cl)cc(Cl)c2OC)cc1 22566368 MCQIASMASJMPME-UHFFFAOYSA-N 459.329 5.421 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(F)cc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1C 27299882 DYAUPWZZJSOJPD-UHFFFAOYSA-N 477.583 7.419 0 40 JKAB C[C@H]1Cc2cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2N1C(=O)c1ccccc1 28207045 GDUNOOZTDJLMKH-QHCPKHFHSA-N 496.632 5.669 0 40 JKAB O=C(N/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)N1CCCCC1)c1ccccc1 28629238 MOKNRRZUXLDOTI-CJLVFECKSA-N 469.368 6.037 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 30861589 AXASHHYPCCQXCI-HSZRJFAPSA-N 452.576 5.209 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2cc(C)ccc2C)CC1=O 31903484 HFMLCJVFRKOOGF-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB CC(=O)c1ccc(OCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)c(CSc2ncccn2)c1 32810195 HFVAAQDNBIHJNI-UHFFFAOYSA-N 493.919 5.244 0 40 JKAB Cc1cc(=O)n2nc(C(F)(F)F)n(CC(=O)Nc3ccc(Sc4ccc(C)c(C)c4)cc3)c2c1 32873541 OBOIZIBYOAZYET-UHFFFAOYSA-N 486.519 5.230 0 40 JKAB C[C@H](OC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H](C)C(=O)c2ccccc2)n1)C(=O)c1ccccc1 32936501 XNGXWTSVRJXXJY-MOPGFXCFSA-N 486.955 6.076 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)cc1C 33370271 KOTNMSNQECPKQT-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 35251453 LHLUZNXZOSREHJ-JFENUBAZSA-N 476.938 5.671 0 40 JKAB CCOc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCCC2)cc1 36631342 GVSMFEKRMJFHPJ-JOCHJYFZSA-N 484.394 5.070 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3n2)cc1 57351124 BTLYEFDRTYMEPN-FYWRMAATSA-N 450.498 5.649 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1 57426098 HYNXBIUMIBHPIB-UHFFFAOYSA-N 467.591 5.500 0 40 JKAB CC(=O)C1=NN(c2ccccc2Cl)[C@@]2(CCC(c3cc(C)ccc3C)=NN2c2ccccc2)S1 59120761 BKNJTLJBCLGLKB-MHZLTWQESA-N 489.044 6.771 0 40 JKAB CCOc1ccc(NC(=O)Nc2ccc(Cn3cnc(-c4nc(-c5cccc(C)c5)no4)c3)cc2)cc1 64859689 ODZNZZSSLSRCMM-UHFFFAOYSA-N 494.555 6.000 0 40 JKAB Cc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)Nc5ccc(C)c(C)c5)cc4)cn3)n2)cc1 64859747 ZDQNIUNKIFVRGS-UHFFFAOYSA-N 478.556 6.218 0 40 JKAB Cc1ccc(NC(=O)c2cc3ccccc3o/c2=N\c2cccc(OC(F)(F)F)c2)c(C)c1 67297257 IWHUGDHUXWEOFB-OLFWJLLRSA-N 452.432 6.433 0 40 JKAB COc1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1 70666131 SLDMGRWQYJUQTC-LQXYMEBESA-N 497.720 6.041 0 40 JKAB biogenic COc1ccc2c(c1)CCC[C@@H]2CC(=O)Nc1ccc(NC(=O)[C@H](C)n2nc(C)cc2C)c(Cl)c1 71839308 UNFUDWSCVQOILW-AZUAARDMSA-N 495.023 5.810 0 40 JKAB COc1c(C(=O)Nc2ccc(NC(=O)C3CCCCC3)cc2)cc2ccccc2c1Br 95116512 OXYHCRUTGKGSKM-UHFFFAOYSA-N 481.390 6.382 0 40 JKAB CCc1ccc(C(/C=C/c2cccc([N+](=O)[O-])c2)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 96022890 AYTHNDOXMYRSQP-UPSPVNSBSA-N 461.434 5.503 0 40 JKAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(NC(=O)/C=C\c3cccs3)c2)c1 97990389 UQMKOSYHGKHYPD-NTMALXAHSA-N 477.405 5.272 0 40 JKAB Cc1cc(C)cc(OC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)c2)c1 102099223 OOKIURRGWGGKCX-LPPUWEFUSA-N 453.538 5.596 0 40 JKAB COC(=O)c1ccc([C@@H]2C3=C(O)C[C@@H](c4cccs4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 102655336 DPRDJNGMYRECJS-CCLHPLFOSA-N 498.604 6.495 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc3ccccc23)C(=O)N1c1ccc(Cl)c(F)c1 102707259 MHLNKFGUIRISRN-CCDWMCETSA-N 472.903 5.683 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(F)cc2)C(=O)N1c1ccc(Cl)c(Cl)c1 102737124 TYYYZVFMEZMZRG-PCCBWWKXSA-N 457.288 5.184 0 40 JKAB Cc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3N=C3CC(C)(C)CC(O)=C32)cc(C)c1O 102929183 VLPMLLIPDHKRQJ-HHHXNRCGSA-N 466.581 7.111 0 40 JKAB CC1(C)CC2=Nc3ccc(C(=O)c4ccccc4)cc3N[C@@H](c3cccc(Cl)c3)C2=C(O)C1 102932965 KOLDZMXSBVMDEE-SANMLTNESA-N 456.973 7.442 0 40 JKAB O=C(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1 106157296 CEUWVJGZHOLWTA-FUPPJEDESA-N 482.049 5.189 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCc1cccc(C)c1 106711076 UYQXVLCGGIYPGP-IWIPYMOSSA-N 488.565 5.258 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(F)cc1 106972226 NIALOMSQUCAWDI-UHFFFAOYSA-N 454.756 7.376 0 40 JKAB Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCCC4)C3=O)o2)c(Br)c1 107937361 ZPSAAOCXGBDXGJ-XDHOZWIPSA-N 489.391 5.066 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 137317789 CTFLWBKJCHIPIQ-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)Cc2cccc(Cl)c2)cc1 197769192 HMPSWZOURMPFAW-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O)N1CCCC1 205872790 KTIMBVWYADYVTP-LPYMAVHISA-N 479.989 5.002 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O)N1CCCCC1 205913302 VDYSXHIXCNHDJC-WOJGMQOQSA-N 465.358 5.302 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 222544534 PMRXHEMFTNKGGT-NRFANRHFSA-N 451.007 5.044 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 222686630 AORZKRQPPBVHRA-FQEVSTJZSA-N 455.813 5.521 0 40 JKAB C[C@@H](C(=O)NCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222846042 YRNAWCBWIKFOJL-SFHVURJKSA-N 455.385 5.270 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1C 222929233 CJRIVASWQYQJSL-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)cc2)S(C)(=O)=O)cc1C 223175305 MPCNNCGDFMCYGY-NRFANRHFSA-N 476.642 5.249 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(C)cc1 223178461 QMAXGWGNRUCAOX-VQTJNVASSA-N 489.454 5.249 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)cc(C)c1C 223185104 LYKLODWNUWTSMG-AZUAARDMSA-N 489.454 5.085 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1C(C)C 223297356 NIDIFVGGYSSBAP-OAQYLSRUSA-N 494.657 5.752 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 223590107 HNZOVGSPEFFSIF-INIZCTEOSA-N 453.435 5.088 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 223656974 ZBXHAHVCMQAZMX-VWLOTQADSA-N 454.680 5.569 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 223682015 XELCYCUIJRRFGN-VWLOTQADSA-N 499.438 5.457 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 223807271 JGJWAQUCBLIISD-QHCPKHFHSA-N 459.030 5.368 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 223936469 USCNCWZPGDTDOC-HSZRJFAPSA-N 463.449 5.876 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 224107971 HWTKLZWWVQMXBO-AREMUKBSSA-N 479.020 5.194 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 224220634 XCBFOPUWNCFKDN-SVBPBHIXSA-N 452.627 6.283 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224375218 CTPPJPHXDNAUGA-RRPNLBNLSA-N 452.627 6.481 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)ccc1Cl 224378499 UZTNYNVHAJLSEU-SXOMAYOGSA-N 487.072 7.135 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 224420597 VAYSPSCFFRBHAG-HNNXBMFYSA-N 471.812 5.215 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 224435504 NVKADZWBGJGOBQ-NRFANRHFSA-N 467.462 5.479 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Cl)c2)N1c1ccc(Cl)cc1 224458751 CVRUEBHHBCQDQN-GOTSBHOMSA-N 465.409 6.356 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1COc1ccccc1C(C)(C)C 224511254 RTCYJCCVZAHSIP-UHFFFAOYSA-N 471.519 7.233 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)ccc21 224578998 JQXHZKRBKBBUPB-MOHJPFBDSA-N 465.578 6.286 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)o1 224883852 UKNMCLWZPCSQEY-BJKOFHAPSA-N 496.419 6.840 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224892800 CJNNXZVPUHFAOE-IBGZPJMESA-N 475.460 6.101 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)N[C@@H](C)CC)c(Br)c1 225078803 DWZQRHNFRQNEAF-RBUKOAKNSA-N 489.454 5.031 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 225237002 HPFKKUMKNCNENR-RUZDIDTESA-N 489.487 6.491 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225242853 ZUYVOCSKYBHDHC-CVEARBPZSA-N 485.452 5.698 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 225247025 VQYNSZSHKPAHDF-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 225283031 OBQPANOEFILYIF-QFIPXVFZSA-N 481.489 6.118 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225299795 TZOIBSKZABEJQO-RTBURBONSA-N 491.503 6.556 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)cc1NC(C)=O 225332210 QAGRVVPPGNWMJQ-UIOOFZCWSA-N 483.597 5.016 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)ccc1C 225334700 MEKOSGGJURGPIB-NDEPHWFRSA-N 486.656 5.547 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 225342849 QMCCTHAMDDLDOQ-NDEPHWFRSA-N 488.697 5.952 0 40 JKAB COC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)[C@H]1[C@@H]2CC[C@@H](C2=C(C)C)[C@@H]1C(=O)O 225589035 PWOUHRSFYLGPIH-HDCGAATISA-N 467.587 5.318 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225626007 PKLTXWHQSLJRAX-JPYJTQIMSA-N 492.019 5.176 0 40 JKAB CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCN2C[C@@H](C)C[C@H](C)C2)cc1 225742304 JQZBNJNIIRVJNX-ZEQRLZLVSA-N 460.703 6.239 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225746192 GGQHKJFOOKEBBY-MHZLTWQESA-N 472.629 5.095 0 40 JKAB CC(C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c2cccnc12 225877651 SSHPBLYGJBMDDW-UHFFFAOYSA-N 459.373 6.016 0 40 JKAB O=C1N[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C/c1ccc(Cl)cc1 229793549 FOVMWFZSKBFUCP-WDXCGXRSSA-N 459.958 5.399 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1ccc(Cl)cc1Cl 408557155 LOVXEMKQKDTRGS-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(C)c(C)c3)C(=O)c3ccc(Cl)cc3Cl)C(=O)[C@@H]2C1 408654961 RBHZHFSYNADJHE-PZJWPPBQSA-N 499.394 5.192 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)c1 408669774 OLOQSLGWVZTSIJ-UHFFFAOYSA-N 452.510 5.517 0 40 JKAB COc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 408695777 ZCACSSFHBGIAHE-CQSZACIVSA-N 495.384 5.209 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccc(Cl)cc2)cc1 408907532 QGDLLJWMAFKMEU-UHFFFAOYSA-N 480.973 5.336 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408973693 OXRDFUZOTSLVRB-PMERELPUSA-N 494.616 6.548 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409014736 IVZVIMINQAKSTE-UHFFFAOYSA-N 477.413 5.385 0 40 JKAB CCc1sc2nc(SCc3ccc(Cl)c(Cl)c3)n(-c3ccc(C)cc3)c(=O)c2c1C 409112580 DZPQWHRLPSGURA-UHFFFAOYSA-N 475.466 7.226 0 40 JKAB O=C1Nc2ccccc2/C1=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 409121288 YYPYTGRLCRWSIH-ZDLGFXPLSA-N 475.169 6.828 0 40 JKAB O=C(Nc1cccc(C(=O)O[C@H](C(=O)c2ccc(Cl)cc2)c2ccccc2)c1)c1ccccc1 409173381 LOAYLTXMIMPWKW-SANMLTNESA-N 469.924 6.373 0 40 JKAB COc1ccc(OC)c([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)c1 409173673 OIWRBHUSJLDMRD-GDLZYMKVSA-N 464.565 6.378 0 40 JKAB CCN1C(=O)N/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C1=O 409225194 JSUYCSRZJJKGBI-DEDYPNTBSA-N 451.320 5.094 0 40 JKAB COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)C1=O 409328769 AWHGLUWALQFZLR-YBFXNURJSA-N 489.391 5.256 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cc4cccc(OC)c4o3)n2CC)c1 409348054 OOMPSWHZATXLJE-UHFFFAOYSA-N 494.573 5.017 0 40 JKAB CCOc1ccccc1-c1cc(-c2cc(Cl)ccc2OCC(=O)O)nn1Cc1ccccc1OC 585264414 BFSLDKVZPJPHFI-UHFFFAOYSA-N 492.959 5.790 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)Nc3cncc(C)c3)ccc21 643575070 FJKXNLBRTYJMMI-UHFFFAOYSA-N 464.654 5.807 0 40 JKAB CN1CCCCCCCN(C(=O)c2ccc(Cl)cn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584639 RJSRHPBSRZGCHX-NOZRDPDXSA-N 484.040 5.604 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)c1 674169 JLOVQAJODUDLNR-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB COc1ccc([C@@H]2[C@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 720673 UYWLXGIEAGCLBU-RPWUZVMVSA-N 472.368 6.163 0 40 JKAB COc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 875372 ZHEGVQATUJNENY-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C 879028 ALIYWBXQOXIZEQ-UHFFFAOYSA-N 489.572 5.412 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)cc2)cc1 1008232 MVHPAEIAAVHJNN-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccncc2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1 1354140 GBODZUOELAYGFL-MHZLTWQESA-N 485.609 5.094 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl)c1ccc(N2C(=O)CCC2=O)cc1 1518549 GHMTWQAOBXSRPW-UHFFFAOYSA-N 467.308 5.130 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3ccccc3n2)cc1 2079393 QBTTXUSEYOQXSE-UHFFFAOYSA-N 488.381 6.827 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@H]2C(F)(F)F 2088232 BXNZVZIHBOYSMP-AAEUAGOBSA-N 494.779 5.941 0 40 JKAB C[C@H]1CCCN(C(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccc(Br)cc23)C1 2108050 KLSRSBRJSIAMLA-KRWDZBQOSA-N 465.435 6.834 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccccc1Br 2195745 OFCAQSBFJHRVFF-UHFFFAOYSA-N 475.393 5.141 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5Cl)nnc23)CCC4)cc1 2213664 NMKZLDWXJHVFBI-UHFFFAOYSA-N 479.030 5.838 0 40 JKAB COc1ccc(NC(=O)c2cc(Oc3ccc(-c4cnc5ccccc5n4)cc3)nc3ccccc23)cc1 2252103 RUQICJMEGWSAHM-UHFFFAOYSA-N 498.542 6.898 0 40 JKAB Cc1cc(C)cc(-n2c(N)c(C(=O)NCc3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 2257821 QPNJQXYOYAVCJR-UHFFFAOYSA-N 455.949 5.356 0 40 JKAB Nc1c(C(=O)Nc2cccc3ccccc23)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2 2290353 GAKQZJLPDJLHLB-UHFFFAOYSA-N 473.492 5.290 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccc(C)c(C)c5)cn24)CCCC3)cc1 2338846 BXSWRMRTHGGOCW-UHFFFAOYSA-N 487.647 7.897 0 40 JKAB COc1ccc2c(-c3cc4ccc(OCc5ccccc5Cl)cc4oc3=O)cc(=O)oc2c1 2350756 CEEGPYNJKUFUIT-UHFFFAOYSA-N 460.869 5.807 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O 2432092 JIXGGRABHCWWCD-HSZRJFAPSA-N 484.533 5.565 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 2640199 FROBWSYHVWIOAR-UHFFFAOYSA-N 454.379 5.050 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 2915324 WPRKXLFREZGFBX-BJKOFHAPSA-N 477.351 5.806 0 40 JKAB O=C(CSc1nc2ccccc2c2nc(-c3ccccc3)nn12)c1ccc(Br)cc1 2968995 YLGMULMIAZVQDY-UHFFFAOYSA-N 475.371 5.682 0 40 JKAB Cc1cccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cccc(C)c4C)cc3)cc2)c1C 3146032 PQPFRMSKGSLGEP-UHFFFAOYSA-N 464.565 7.217 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)c(C)c1 3198345 PFHCCNSSNIJMFV-UHFFFAOYSA-N 483.659 5.552 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 3285985 HKNUKAANMUOUGZ-UHFFFAOYSA-N 489.906 5.789 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3nc(-c4c(C)cc(C)cc4C)cs3)c3ccccc3n2)cc1 3289725 WUWNFOITSCJUDK-UHFFFAOYSA-N 463.606 7.511 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(Cl)c3Cl)nnc2-c2cccc(C)c2)cc1 3293025 LXFCYVSBVHFXNI-QGZVFWFLSA-N 497.451 6.977 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 3294147 UTCFPRZQGHXHGO-HNNXBMFYSA-N 484.408 5.871 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)Nc1ccc(F)c(F)c1F 3304116 LXMFQETUNQPMPE-UHFFFAOYSA-N 488.560 5.321 0 40 JKAB Cc1c(Cc2ccccc2)sc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1C(N)=O 3354693 YCGYTTUJDAMUSZ-ZDUSSCGKSA-N 463.386 5.459 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cccnc2Sc2ccc(Br)cc2)cc1 3418581 ZSSPRKMLJGWLRR-UHFFFAOYSA-N 457.349 5.099 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2 4237128 MYAFOEZQPMHAIX-DOTOQJQBSA-N 454.357 5.473 0 40 JKAB biogenic,in-vitro O=C(N[C@H]1CCCc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 6165988 WZTOJEOZFCSUQF-QFIPXVFZSA-N 485.403 5.057 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccccc1 6177100 WMLWTKRQXXQTGI-UHFFFAOYSA-N 484.503 5.693 0 40 JKAB Cc1cccc(NCc2nnc(S[C@H](C)C(=O)Nc3c(C)cccc3C)n2-c2ccccc2)c1 6442637 ZGXJYCONHUZWMO-OAQYLSRUSA-N 471.630 5.924 0 40 JKAB O=C(c1ccc(Cl)cc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(F)cc1 8439001 CWIUQUQILBHYQN-UHFFFAOYSA-N 483.948 6.140 0 40 JKAB CCCN(CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1nnc(-c2cccs2)o1 8709617 IWEMJPUHRFIGEB-UHFFFAOYSA-N 468.579 5.080 0 40 JKAB Cc1ccc(-c2csc(N3N=C(c4ccc5ccccc5c4)C[C@@]3(O)C(F)(F)F)n2)cc1 8711405 OSUXGWDEFOSLMN-HSZRJFAPSA-N 453.489 6.137 0 40 JKAB CC(=O)c1ccc(-n2c(-c3sc(Nc4ccccc4)nc3C)nc3ccccc3c2=O)cc1 8715566 HKHPUXRLJIVEPP-UHFFFAOYSA-N 452.539 5.764 0 40 JKAB CC(C)[C@H]1Cc2c(sc3nc(-c4ccccc4)n4c(SCc5ccccc5)nnc4c23)CO1 8743351 BGLFHNGHHDWGFH-HXUWFJFHSA-N 472.639 6.396 0 40 JKAB COc1ccc(NC(=O)C(C)(C)N(C(=O)C[C@@H]2[C@H](c3c(C)[nH]c4ccccc34)C2(C)C)C2CC2)cc1 8749062 BAVHRWRIJAJSBH-YIXXDRMTSA-N 487.644 6.023 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2cc(C)ccc2C)CC1=O 8755335 XOZGNNPLBVQPIZ-XMMPIXPASA-N 467.613 6.205 0 40 JKAB O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 8831779 NOQZRGOPOIEZPJ-UHFFFAOYSA-N 456.798 5.258 0 40 JKAB CCOC(=O)c1c(CN2CCCC[C@@H]2C)n(-c2ccccc2)c2cc(Br)c(O)cc12 8846648 OWHQBCQPONVLOQ-INIZCTEOSA-N 471.395 5.650 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1OCCC 8867942 KLVNYMVNHFVUNC-SFHVURJKSA-N 453.539 5.337 0 40 JKAB CCCCC(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccc2cccnc12 8898528 OBEUMHDDZQWPJY-UHFFFAOYSA-N 492.578 5.468 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2nc(-c3cccc4ccccc34)cs2)c1Cl 8899806 QAIUDIVMPIFIIE-UHFFFAOYSA-N 491.827 7.558 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 8901393 OVMHRPRZFVXCOB-SEIPJRMCSA-N 491.451 5.421 0 40 JKAB COc1ccc(CCn2c(C)c(C)c(-c3nc4ccccc4[nH]3)c2NC(=O)C(C)C)cc1OC 8992714 CJKHLFAPLIXOMK-UHFFFAOYSA-N 460.578 5.503 0 40 JKAB CC(C)Cc1nc2sc3c(SCc4cccc5ccccc45)ncnc3c2c2c1CCC2 9159820 WPOMCSIXJIHLFS-UHFFFAOYSA-N 455.652 7.372 0 40 JKAB COc1ccc(CNC(=O)CCc2c(C)c3cc4c(C(C)(C)C)coc4cc3oc2=O)cc1OC 9199045 HYQPSNODAJMVBB-UHFFFAOYSA-N 477.557 5.411 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cc(C)ccc2C)cc1 9237017 IYRBUSGXLBRVHN-BJKOFHAPSA-N 485.613 5.358 0 40 JKAB O=c1/c(=C/c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)sc2nc3ccccc3n12 9246422 GENGPBLWUYYWQE-MTJSOVHGSA-N 453.350 5.343 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O 9260900 KDJFABKMANIJBT-SGEFVQMOSA-N 470.805 7.061 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccccc2F)n1 9282586 JFFHDJNBTOKGJG-FQEVSTJZSA-N 465.278 5.148 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(Br)c2)n1 9282616 PROIQPMJTGDTHX-HXUWFJFHSA-N 481.733 5.662 0 40 JKAB O=C1C[C@@H](c2ccc(F)cc2)Cc2nc(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)ncc21 9349884 NYVUNSZFQDPBLS-SFHVURJKSA-N 495.945 6.536 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 9355442 IJHZMNZSUUJDND-SONOPUAISA-N 462.980 7.795 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1OC 9409153 IINHJRVSOVMOGA-GDLZYMKVSA-N 497.595 5.758 0 40 JKAB CCN(CC)C(=O)[C@H]1CCCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)C1 9531146 LJPOMNYNHYZZON-NRFANRHFSA-N 488.035 5.826 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cccnc1 9665970 SWXXQQXJRIWGQM-UHFFFAOYSA-N 469.492 5.387 0 40 JKAB Nc1c(C(=O)Nc2cnc3ccccc3c2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 9805207 MHYUWCILANESNA-UHFFFAOYSA-N 464.472 6.365 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1C 9849790 QDAHHQJXZVKPBJ-CQSZACIVSA-N 492.432 5.135 0 40 JKAB COC(=O)c1cc(NCc2ccc(OCc3ccccc3Cl)c(OC)c2)ccc1N1CCOCC1 9907716 HCKOJCZKSQKLFW-UHFFFAOYSA-N 496.991 5.163 0 40 JKAB Cc1cc(CSc2nnc(-c3ccc(Br)cc3)n2CCc2ccccc2)no1 9952002 BODNPPNLJYULGD-UHFFFAOYSA-N 455.381 5.539 0 40 JKAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1 10333168 ORPUZSMEOQHHTD-UHFFFAOYSA-N 462.921 5.061 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C 10392407 FDWVCMANYSBGOZ-UHFFFAOYSA-N 490.507 5.302 0 40 JKAB C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 11065477 IEDOJLGXJIGIIR-SFHVURJKSA-N 497.064 5.765 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccc(I)cc2)cs1 11617471 IGHJHNKUTSHCOV-UHFFFAOYSA-N 470.719 5.086 0 40 JKAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 11859579 SCDMWIVARPGQQM-FSSWDIPSSA-N 497.776 5.462 0 40 JKAB CCCOc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1 12411315 ARDJTIQFHIPHGV-SANMLTNESA-N 479.001 5.608 0 40 JKAB CCCCN[C@@H](c1ccccc1)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccccc1 12420160 OLDNNODHMCVBGL-DEOSSOPVSA-N 473.642 6.483 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)cc1 12478463 SNCBEMFFVWGKNY-SANMLTNESA-N 474.557 5.149 0 40 JKAB CCCCCC(=O)Nc1ccc(-c2csc(Nc3sc(C)c(C)c3C(=O)OCC)n2)cc1 12530306 DRWPHSMMQPLYAE-UHFFFAOYSA-N 471.648 6.928 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)nc3ccccc32)cc1 12538905 RFTODWAGUIEREQ-HNNXBMFYSA-N 486.424 6.850 0 40 JKAB O=C1N[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccc(Cl)cc1 12579365 FOVMWFZSKBFUCP-DROCLJBVSA-N 459.958 5.399 0 40 JKAB Cc1ccc([C@@H](C(=O)NCc2cccs2)N(C(=O)c2cccs2)c2cc(C)cc(C)c2)cc1 12635759 JAXFUSFUNJNWNX-VWLOTQADSA-N 474.651 6.439 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=O)Nc3ccccc3Cl)cc2c1 12708354 KIVFLQCSWMYBKD-UHFFFAOYSA-N 485.028 5.346 0 40 JKAB O=C(c1ccccc1)[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)c1ccccc1 12813514 LTUPSPSNVZRYRY-AREMUKBSSA-N 455.583 5.178 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)cc(-c2nc3ccccc3s2)c1O 12843195 IXGKJNKMUSVNKP-UHFFFAOYSA-N 477.611 5.891 0 40 JKAB CC(C)CCN1CC(=O)N2C[C@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12872885 VXROSZNFMDZMPW-IBVKSMDESA-N 494.433 5.008 0 40 JKAB biogenic CCCCOCCCN1CC(=O)N2C[C@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12878125 RWXDOTRQWPWGHA-DFHRPNOPSA-N 494.035 5.060 0 40 JKAB biogenic C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccc2ccccc2c1 12889092 RYSJHNNQAQOJDK-MRXNPFEDSA-N 491.440 5.425 0 40 JKAB COc1cc(OC)c(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)cc1Cl 12927992 PACLPUSPJRYGOS-MRXNPFEDSA-N 482.964 5.010 0 40 JKAB Fc1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1Cl 13041823 OFSUDDDEIBFSPV-UHFFFAOYSA-N 461.971 5.837 0 40 JKAB Cc1csc(SCc2ccccc2C(=O)O[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1 13096606 ORUQIFQIHNGZRJ-AREMUKBSSA-N 498.629 7.006 0 40 JKAB Cc1ccc(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)c(C)c1 13133790 QCCQYWGFTYBLJD-UHFFFAOYSA-N 452.048 7.486 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O 13495888 GGAFQLPXWNDASZ-AREMUKBSSA-N 486.664 5.473 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500986 SMJJYNXEQNCOHR-AREMUKBSSA-N 486.664 5.554 0 40 JKAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccccc2C)cc1 13501813 RRHKSOFMKOAXGG-XMMPIXPASA-N 492.645 5.168 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1nnc(-c2ccccc2SCc2ccc(Cl)cc2)s1 13551512 UUHHWFWXNCGCPK-UHFFFAOYSA-N 487.437 7.448 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccc(C)cc1 13585334 STHLDHNUJXKAMM-UHFFFAOYSA-N 492.519 5.247 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccccc3Cl)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609966 NIWMQXLPXDEWDU-UHFFFAOYSA-N 485.030 6.331 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)c1c(ncn3nc(-c4ccccn4)nc13)O2 13811682 OGBHQOYWBIVLPL-QFIPXVFZSA-N 491.942 5.620 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 13842691 AADZTLWVNCANQE-UHFFFAOYSA-N 459.015 5.693 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2cccc(Cl)c2Cl)cc1 14154265 JSHRVVPYCSVGMB-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)c3)nc2c1 14274152 PRUMBGGHNTXMHZ-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 15982240 IPGKNACTLAUPJE-QPJJXVBHSA-N 463.046 6.104 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c1C 16362163 KUQSSWFJJINPCZ-UHFFFAOYSA-N 451.320 5.892 0 40 JKAB O=c1/c(=C/c2ccc(Cl)cc2Cl)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 16478252 XJUZZTCJEMSOCN-CBYYHRJHSA-N 489.427 5.626 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)ccc3o2)cc1 16692047 XNQPQIFUMFYWIJ-UHFFFAOYSA-N 475.570 5.808 0 40 JKAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)cc1 19867914 JVWJJWKXEYAEEG-UHFFFAOYSA-N 475.825 5.136 0 40 JKAB CCCCCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 19946589 OWBXJJZBMXZOJX-UHFFFAOYSA-N 458.653 5.210 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccc(C)cc2)cc1 20041342 BUFWEHUTTRNPHT-RUZDIDTESA-N 480.655 5.106 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 20050151 ZDURFENSXQTBPM-UHFFFAOYSA-N 460.555 5.518 0 40 JKAB CC(C)C[C@H](NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1 20112364 TTXCGELMOKLJNK-LVXARBLLSA-N 480.630 5.537 0 40 JKAB CC[C@@]1(C)N=C(SCC(=O)Nc2ccc(Cl)c(Cl)c2)C(c2ccc(Br)cc2)=N1 20152217 MMXNIDJAARTZAN-HXUWFJFHSA-N 499.261 6.455 0 40 JKAB C[C@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 20460192 FRVZAMZCOPAEQZ-HNNXBMFYSA-N 481.376 5.205 0 40 JKAB COc1ccc([C@@H]2CC(=O)c3cn4nc(SCc5ccc(Br)cc5)nc4nc3C2)cc1 20671649 YFBTXPOJCUNSLY-INIZCTEOSA-N 495.402 5.100 0 40 JKAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3nc(C(F)(F)F)cc3-c3ccc4ccccc4c3)cc21 20716175 UPNDCZSZGOCULU-UHFFFAOYSA-N 495.432 5.883 0 40 JKAB Cc1ccc(SCC(=O)Nc2ccccc2SCc2cc(=O)n3c(C)csc3n2)cc1 20983174 VHFPPSDBWWRZFH-UHFFFAOYSA-N 467.641 5.396 0 40 JKAB CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c1 21123689 YZHQZWSMANFJQI-LFIBNONCSA-N 469.585 5.088 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(N2CCCCC2)c(F)c1 21576290 PIKRVZIGCIFXMX-FMIVXFBMSA-N 459.348 7.035 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 22274230 QLXJNMLSSYXLEH-UHFFFAOYSA-N 468.884 5.193 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3n2)cc1 22534475 UHSYBGKYHXKYMH-SFQUDFHCSA-N 452.602 6.847 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)o2)cc1Cl 22537066 GHDCONPOCLXSRO-ZRDIBKRKSA-N 454.979 5.990 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(O[C@H](C)CC)cc4)cc3n2)cc1 22563318 VIZMFTSKNBIDIG-HXUWFJFHSA-N 456.590 6.501 0 40 JKAB CCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4c(OC)cccc4OC)ccc3o2)cc1 22569192 BVIUULKFUQRXFS-UHFFFAOYSA-N 461.543 5.201 0 40 JKAB O=C(O)Cc1sc(-c2cc3ccccc3oc2=O)nc1-c1ccc(Cc2ccccc2)cc1 23505062 PGDGLESFCCNOTO-UHFFFAOYSA-N 453.519 5.801 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)ccc21 26114312 UKLFWYOPJZOIAM-UHFFFAOYSA-N 475.595 5.929 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2)cc1C(=O)N1CCC(C)CC1 26118675 UONDAOLUIYKVLH-UHFFFAOYSA-N 497.480 5.152 0 40 JKAB Cc1cccc2cc(/C=C3/N=C(c4ccc(C(C)(C)C)cc4)OC3=O)c(Sc3ccccc3)nc12 27572941 ZDQPLWCCWJITDV-XIEYBQDHSA-N 478.617 7.336 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 28524746 FMIMFCRXYXVFTA-ZQRWBPMYSA-N 454.695 7.442 0 40 JKAB COc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 32107100 ZBFIKUFHDMEBEM-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc(Cl)c(Cl)c1 32114482 GBJOVJKZPLDCAS-UHFFFAOYSA-N 467.739 7.861 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3ccc(F)cc3)c(S(=O)(=O)c3ccccc3)c2N)cc1 33058277 ROZJUQFXCFPOBE-UHFFFAOYSA-N 466.559 5.585 0 40 JKAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)N(Cc1ccccc1)Cc1ccccc1 33869279 REDXRBVKUFOROX-GDLZYMKVSA-N 482.605 5.896 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1cc(I)ccc1Cl 34965793 RCEJEXXSRFNZND-LLVKDONJSA-N 472.779 5.585 0 40 JKAB COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 44841041 HUSDIVBBYDEFOB-QGZVFWFLSA-N 472.994 5.257 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)c1sc2c(cnc3cc4c(cc32)OCO4)c1-c1ccccc1 45943747 IUKGOWROZCZNCX-UHFFFAOYSA-N 482.517 5.504 0 40 JKAB CC(C)(C)c1ccc(CN(Cc2ccccc2)[C@H](c2ccccn2)c2nnnn2C(C)(C)C)cc1 57710829 ASAIKGBIRKCLLU-AREMUKBSSA-N 468.649 5.912 0 40 JKAB C[C@@H](Sc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)C(=O)Nc1nccs1 59489629 GKJLIVOYFZNXCC-CQSZACIVSA-N 490.635 6.278 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c(Cl)c1 59557274 YIKPRACKBLZSSW-UHFFFAOYSA-N 454.401 5.876 0 40 JKAB Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)c3cnn(-c4ccccc4)c3C)cc2Cl)n1 62564127 MKFSQBSBBCOLOY-SFHVURJKSA-N 476.968 5.099 0 40 JKAB CCn1nc(C)c2nc(SCc3c(F)cccc3Cl)n(Cc3ccccc3OC)c(=O)c21 64817287 QRQFAKONORNXQM-UHFFFAOYSA-N 472.973 5.063 0 40 JKAB COc1cc(OC)c(NC(=O)[C@@H]2CCCN(c3ccc(-c4ccc(C)c(C)c4)nn3)C2)cc1Cl 96097168 GFZWZGSJRILNIM-LJQANCHMSA-N 480.996 5.286 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 100503891 LDPWTLWMBAJVOW-CNXCYTMISA-N 482.377 5.873 0 40 JKAB O=C(c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 101249131 BKHVCYWSAVRDQA-ZIAGYGMSSA-N 462.855 5.040 0 40 JKAB COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 102723714 COLRNCLXYGUNNM-FDFHNCONSA-N 469.324 5.053 0 40 JKAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@@H](c1ccc(Cl)cc1)N2 102756281 PDANSFPEHRKEIY-XSDIEEQYSA-N 494.382 5.187 0 40 JKAB O=C(Nc1cccc(Cl)c1)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 102968376 WWCNKUDKBYRCCD-BVAGGSTKSA-N 483.907 5.412 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 106690496 KOZLNWYHQKQMOI-UCQKPKSFSA-N 492.528 5.088 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1(C)C 118928818 PTDBQIJPNPGLEF-CUXUADMWSA-N 456.755 8.596 0 40 JKAB O=C(Nc1cc2c3c(c1)[C@@H]1CCC[C@H]1CN3C[C@@H]1CCC[C@@H]21)c1ccc(Br)cc1 169616456 PQKUDYPBYPMZIW-ZCLUNYJNSA-N 451.408 6.302 0 40 JKAB CCCC[Sn](CCCC)(CCCC)c1ccc(CN2CCOCC2)cc1 169811554 PDCBOBKNKGLDOE-UHFFFAOYSA-N 466.298 5.575 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4Cl)C3=O)o2)cc1 215153937 RVEAFHQUXZQLHX-RGVLZGJSSA-N 471.893 5.762 0 40 JKAB CCOc1c(Br)cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc1OC 222658284 BPRMVLIEEKPIBW-NIKGAXFTSA-N 462.413 5.231 0 40 JKAB O=C(NCc1ccc2ccccc2c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 222794286 BHGSNYYPVUCCRB-UHFFFAOYSA-N 450.947 5.224 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222907078 YLTTUIUPZOFMMU-INIZCTEOSA-N 497.488 5.567 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 223080195 MHFOVFYRMJWSEU-RTBURBONSA-N 459.030 5.348 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223154234 LVVMULVDIKAAOE-LJQANCHMSA-N 473.853 5.433 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)cc1NC(=O)C(C)C 223165534 FMXAZSMPCYNECI-VWLOTQADSA-N 482.671 5.688 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 223259480 WZVWUDLBWFHLAO-HHHXNRCGSA-N 474.670 5.395 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCCc1ccc(OC)cc1)c1ccccc1 223414405 XIMBBYYYIUOGHW-MHZLTWQESA-N 479.020 5.578 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223472542 FLJHUQSQZSKVFV-RNAHPLFWSA-N 484.684 6.045 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 223481527 OUIQQFWYLRBZRB-CUNXSJBXSA-N 460.593 5.231 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 223583360 QVOOKAKWEMZANT-FQEVSTJZSA-N 469.384 5.233 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 223651579 SSZQOVSSYHHNRI-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223703444 DAWANCJATGNGLW-SFTDATJTSA-N 476.385 5.184 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1 223758761 IWSRDUQAZDCSCS-LJQANCHMSA-N 459.055 5.358 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223833480 YYAQWICJVHWVIM-DQEYMECFSA-N 485.565 5.616 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)ccc1Cl 224026727 JTLVMUKZIMEEKT-JWQCQUIFSA-N 489.000 5.740 0 40 JKAB Cc1cccc(Nc2ccc(NC(=S)NCC3(c4ccc(F)cc4)CCOCC3)cn2)c1 224028879 XSVUQYQOLCMOSN-UHFFFAOYSA-N 450.583 5.308 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)(C)C 224088879 UHWIBRVXJOQVBO-SFHVURJKSA-N 491.495 5.323 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1 224179046 MNKCCZRMIXWWSO-UHFFFAOYSA-N 499.017 5.077 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)c1 224316689 QNXHLIRYORBOLB-LOSJGSFVSA-N 494.447 7.442 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 224379208 ZPWXNUCRIHYPMQ-UIOOFZCWSA-N 471.651 7.126 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(Cl)c1 224479255 QXZFYIBDQMQYMW-HXUWFJFHSA-N 487.880 5.824 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 224560207 JAZOOYDTNUAVDH-ZEQRLZLVSA-N 495.435 6.365 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C 224564198 NBBZMNGHBOMNAJ-RUZDIDTESA-N 480.649 5.238 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 224596649 OLAPJVDLRRFQPI-XZOQPEGZSA-N 481.408 6.062 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224761230 JQZSBHWUHXZQOS-NDEPHWFRSA-N 456.630 5.346 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2C)cc1 224872697 NYCLKBRAAMIXNN-UHFFFAOYSA-N 464.465 5.255 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 225211328 AEXARTNIUYTINI-DLBZAZTESA-N 451.007 5.044 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 225248575 GPOQJZIYUGGNPD-JKSUJKDBSA-N 453.435 5.418 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NCCSCc2c(Cl)cccc2Cl)c(C)c1 225365614 QAQKPGOTYYPWIG-UHFFFAOYSA-N 457.448 5.698 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1 225421677 WKRMXOVZTWQVJG-MIKFSWKUSA-N 482.605 5.742 0 40 JKAB C=Cc1ccc(CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2Cc2ccc(OC)cc2)cc1 225544210 WBGJNQWFVMDQGN-UHFFFAOYSA-N 479.605 6.384 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225590934 JHBQNSZSQHSBSB-UHFFFAOYSA-N 477.030 5.474 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225633548 WCVDNGKXBXWOGZ-MHZLTWQESA-N 491.075 5.956 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 225665849 BZQDRJCHQUNIGG-XXBNENTESA-N 456.602 5.224 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 225724431 ZCKNULXDRYUHHE-VGSWGCGISA-N 481.489 6.116 0 40 JKAB FC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981439 RTBOEIKMSNBVHM-UHFFFAOYSA-N 483.991 5.547 0 40 JKAB Nc1nnc(CCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Br)c2)o1 226342438 SVZYQIRJYYJQOW-UHFFFAOYSA-N 487.579 5.194 0 40 JKAB CC(=O)O[C@H]1[C@H]2CC(=O)[C@@]3(C)CC[C@@]2(C3)C2=C(C)CCC(C)(C)[C@@H]2[C@H]1OC(=O)c1ccccc1 247859828 FKMMWCMRFJRLIO-UKEVSNFJSA-N 464.602 5.676 0 40 JKAB biogenic,in-vitro COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)c3cccc(Nc4ncccn4)c3)C2)n1 257203073 AOONHSBYAXJXBI-OAQYLSRUSA-N 465.557 5.311 0 40 JKAB CC(C)C[C@]1(O)CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)C[C@@H]1Oc1ccc(F)cc1 257292184 QKJHABDZYOOZRZ-AZGAKELHSA-N 455.501 5.296 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)cc1 257306336 STWDOBIUVKLOIW-SSEXGKCCSA-N 476.661 5.688 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC[C@@H]2c2ccnc(-c3ccccc3)n2)c1 257317504 VJZLRUPZTCZPQD-RUZDIDTESA-N 454.530 5.305 0 40 JKAB O=C(c1ccc2[nH]c(C(F)(F)F)nc2c1)N1CCC[C@@H](c2cccc(-c3ccc(F)cc3)n2)C1 257328638 XGNGOHJTNFQMRG-QGZVFWFLSA-N 468.454 5.803 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2n1 408635533 DFPJBBRSUCYUDT-UHFFFAOYSA-N 488.082 5.019 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)c1ccccc1 408637199 HGYSNJCPUYABBS-QFIPXVFZSA-N 465.505 5.411 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1 408700914 OCIDTNWTIDUOKQ-UHFFFAOYSA-N 485.433 5.165 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1Oc1ccccc1 408701838 GWLQEOOUZXWCLN-UHFFFAOYSA-N 450.560 5.214 0 40 JKAB COc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(c3cccc(C)c3)OC2=O)cc1 408842047 ICLYQEXTBIYTHJ-KGENOOAVSA-N 492.325 5.330 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1Cl 408926685 WAGPNQZRBOWQIM-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)cc1 409112256 BLPCDVJDHCGFSO-OYRJNNPGSA-N 452.554 6.022 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OCC)c2)c2ccccc21 409112785 BXZCERACDZDSBA-HMAPJEAMSA-N 482.407 7.268 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2)cc1Cl 409114447 JPXKGWUBQXFLIC-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCc1ccc(C)cc1 409120081 UZXPJTULAZXUKN-UHFFFAOYSA-N 454.408 6.964 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1OC 409132209 NMKRNUKFRFLEGR-AQTBWJFISA-N 462.365 5.135 0 40 JKAB O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)Nc1cccc(Cl)c1Cl 409154853 PFRQASSCXYXHNE-UHFFFAOYSA-N 464.374 5.609 0 40 JKAB Cc1ccc(OCc2ccc(C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)cc2)cc1 409177988 KCUNHMZAMGUNOJ-UHFFFAOYSA-N 480.516 5.833 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1ccccc1F 409178073 KMDBDDZNTSPNTA-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 409181067 VKYJQNLSDUHQJX-LICLKQGHSA-N 469.006 6.090 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4Cl)cc3)C(=O)O2)cc1Cl 409204169 CMLRLOLRQGCYIL-FBHDLOMBSA-N 486.738 6.519 0 40 JKAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 409226296 MSPRYTYOSHXXCP-QGZVFWFLSA-N 488.993 5.227 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C)cc1 409245118 NQRPKXNPDSPKNE-HYARGMPZSA-N 462.933 5.723 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1Oc1nc(Cl)ncc1F 409247015 ARNGBHTXUFNCFV-NVMNQCDNSA-N 489.887 5.446 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 409249311 KBOVDTXRHCJRTM-SFHVURJKSA-N 456.995 5.259 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O)Nc1ccccc1Br 409349472 QJWNXBUTEAQEDX-VIZOYTHASA-N 486.174 5.431 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccccc3Cl)ccc2O1 585267740 QDRKGDVOLGMAAY-HHHXNRCGSA-N 498.406 6.047 0 40 JKAB CCOc1ccc2c(c1)cc(C(=O)N1CCCCCCCN(C(C)=O)c3ccccc3C1)n2C 643553221 CZVJNBIPJFKEDH-UHFFFAOYSA-N 461.606 5.536 0 40 JKAB O=C(c1cccc2cc[nH]c12)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643573763 MDGPSZHLKKCHMI-UHFFFAOYSA-N 485.672 5.908 0 40 JKAB CCCC[C@@H](CC)CN1C(=O)c2sc3c(Br)sc(Br)c3c2C1=O 1776011048 UHIMNFJZQLMOMS-MRVPVSSYSA-N 479.259 6.300 0 40 JKAB CCOP(=O)(OCC)OC1=CC[C@@H]2[C@H]3CC[C@H]4CC5(CC[C@]4(C)[C@@H]3CC[C@]12C)OCCO5 1776011323 MFPXBVUASQONDD-HIPJIPGDSA-N 468.571 6.464 0 40 JKAB CCOC(=O)CSc1nc(C)nc2c1sc1nc(C)c(C(C)=O)c(-c3ccc(OC)cc3)c12 642990 VFVUFHZDFBVEPM-UHFFFAOYSA-N 481.599 5.390 0 40 JKAB O=C(CSc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1)Nc1ccccc1 916433 FUZAQQJAVBBZQW-UHFFFAOYSA-N 480.593 5.789 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2-c2ccccc2)cc1N 930553 JGKIZBDHFUDOKB-UHFFFAOYSA-N 479.009 5.154 0 40 JKAB O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1cnccc1Sc1c(Cl)cccc1Cl 987823 FZWYQSFCLNVFLX-UHFFFAOYSA-N 488.805 5.703 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccccc3Cl)cc2c1 1327679 GETQFBAAVMPVFB-UHFFFAOYSA-N 475.976 6.123 0 40 JKAB Cc1cc(C)n2c(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)nnc2n1 1365251 AQURBXSPMIJEEE-UHFFFAOYSA-N 453.980 5.316 0 40 JKAB C[C@H](C(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3)CC2)c1)c1ncc(C(F)(F)F)cc1Cl 1400625 RNASWOLKPHSUJI-HNNXBMFYSA-N 490.913 5.031 0 40 JKAB CC(C)(C)c1ccc(Oc2coc3cc(OC(=O)c4ccc(-c5ccccc5)cc4)ccc3c2=O)cc1 1807463 AYMRNWCEOZVREB-UHFFFAOYSA-N 490.555 7.769 0 40 JKAB COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3cccc(Cl)c3)cc12 1819696 ICFKKZAUNXEIGK-UHFFFAOYSA-N 453.716 5.539 0 40 JKAB biogenic CC(=O)c1ccc(Oc2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)cc1 1828877 RZWKMVABEFOCBX-UHFFFAOYSA-N 453.723 6.708 0 40 JKAB Cc1cc(OCC(=O)c2c(C)n(C)c3ccccc23)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 2095113 ABPBXCLWGWNJOJ-UHFFFAOYSA-N 465.549 6.062 0 40 JKAB biogenic Cc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c3cc2c1-c1ccccc1 2123076 XTPLJUOPFFSPBY-QFIPXVFZSA-N 475.541 5.371 0 40 JKAB biogenic O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1cccc2c(Br)cccc12 2126318 OMWQGGYQXDWRDF-UHFFFAOYSA-N 488.838 5.983 0 40 JKAB Cc1ccc(-c2cn3c(C(=S)Nc4ccccc4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1 2372758 WJNGCVACAZSJJV-UHFFFAOYSA-N 496.079 8.161 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@@H]3c2cccc(Cl)c2)cc1OC 2429909 UMUZRTRMHNZDNO-IZZNHLLZSA-N 486.959 5.470 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 2432860 CZKFRPSZSMZBFU-JOCHJYFZSA-N 488.496 5.309 0 40 JKAB CCOc1ccccc1Nc1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1 2647150 DUNPVRCGZRQXEA-UHFFFAOYSA-N 471.633 5.150 0 40 JKAB CCOc1ccc(S(=O)(=O)c2cn(Cc3cccc(Cl)c3)c3ccc(F)cc3c2=O)cc1 2698649 PCNKFNMXXWKJAR-UHFFFAOYSA-N 471.937 5.074 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCN(c3cc(C)ccc3C)CC2)cc1 2698719 FYLQVOACWYKPPC-UHFFFAOYSA-N 471.626 5.319 0 40 JKAB CCCOc1ccccc1[C@H]1Nc2ccc(Br)cc2C(=O)N1c1cccc(F)c1 2746714 JYGHJQWPYCSJGK-QFIPXVFZSA-N 455.327 6.148 0 40 JKAB O=C(NCCNC(=O)C1c2ccccc2Oc2ccccc21)C1c2ccccc2Oc2ccccc21 2750554 NPYFAEHGHLSMNT-UHFFFAOYSA-N 476.532 5.094 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1cccc2ccccc12 3154903 VQNVEIPEKDGWDY-MSVKLTOBSA-N 480.361 5.743 0 40 JKAB biogenic CCCCNC(=S)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 3227211 VWLSQWKMDVFVDY-UHFFFAOYSA-N 476.089 7.438 0 40 JKAB Cc1ccsc1C(=O)N(Cc1ccccc1)C[C@H](O)COc1ccc2oc3ccccc3c2c1 3227892 VIFVSIUFYDGLSY-NRFANRHFSA-N 471.578 6.038 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccc(Cl)c(C(F)(F)F)c1 3242995 POENZJOAJCIVMJ-UHFFFAOYSA-N 462.881 5.824 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)c3sc(C(=O)N4CCC(C)CC4)c(Cl)c23)cc1 3243462 XJFXCOQHDFEDRP-UHFFFAOYSA-N 450.007 6.588 0 40 JKAB CC(C)c1ccc(Nc2nnc(SCC(=O)Nc3ncc(Cl)cc3Cl)s2)cc1 3255922 BOGJUIGKUHBRKG-UHFFFAOYSA-N 454.408 5.838 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](OC(=O)c2cccs2)c2ccccc2)sc2c1CC[C@H](C)C2 3258793 JESZMGVRAXLMDM-BTYIYWSLSA-N 483.611 5.648 0 40 JKAB COc1cccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccc(C)cc2)c1 3298098 SCVRVAAULHADTC-UHFFFAOYSA-N 456.398 6.850 0 40 JKAB COc1ccc(-c2csc(NC(=O)[C@@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(C)C)n2)cc1OC 3367124 ZBSHODPWRINIII-QHCPKHFHSA-N 495.645 5.518 0 40 JKAB CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccccc2NC(=O)Cc2cccc3ccccc23)cc1 3368955 OJIRBAXQDUMQSV-UHFFFAOYSA-N 494.591 6.114 0 40 JKAB COc1ccc(Cl)c2c(C)c3c(c(OC)c12)C(=O)C[C@H](C(=O)COCc1ccccc1)C3 5028759 XKSMOSQBAVXPHG-QGZVFWFLSA-N 452.934 5.350 0 40 JKAB CCCCCCN(CCCCCC)C1=N/C(=C\c2ccccc2)C(=O)N1c1cccc(Cl)c1 8452935 MILOEXHPZRNOFA-QLYXXIJNSA-N 466.069 7.546 0 40 JKAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc(Cl)cc3Cl)CC2=O)c1 8752192 ZOILVUMGCOJFHP-SFHVURJKSA-N 450.369 6.220 0 40 JKAB C[C@@H]1C[C@@H](C)CN(C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)C1 8754270 KZNBPVRNIXGECF-RKVPGOIHSA-N 494.271 5.658 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2cc3sc(=O)oc3c3ccccc23)cc1 8763570 KLJWAWMJQKARLX-UHFFFAOYSA-N 481.595 5.618 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1csc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c12 8781165 JJJJBBAVTZYGHI-UHFFFAOYSA-N 473.960 8.067 0 40 JKAB Clc1ccc(-c2nc3ccccc3cc2Sc2ccc(Br)cc2)c(Cl)c1 8782261 NEJHTAVCVUVELM-UHFFFAOYSA-N 461.211 8.122 0 40 JKAB COCCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)NC(=O)c1ccc(C)cc1 8818831 HRVYKOJWTDMQFJ-STZFKDTASA-N 473.356 5.095 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)ccc3Cl)nc2c1 8831923 RQKPYRGXYHHRAC-UHFFFAOYSA-N 469.368 7.160 0 40 JKAB COc1c(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc2ccccc2c1Br 8832372 GLSIBFRFHNFDCD-UHFFFAOYSA-N 453.380 6.100 0 40 JKAB Cc1nc(-c2c(-c3ccc4c(c3O)OCCO4)nc(-c3ccccc3)nc2C(F)(F)F)cs1 8873454 ZGLSXVMYBNTERK-UHFFFAOYSA-N 471.460 5.738 0 40 JKAB COc1cccc2cc(C(=O)NC3CCCCC3)/c(=N/Nc3ccc(Br)cc3)oc12 8951933 ZQTCRVZLVSAYAV-VYIQYICTSA-N 470.367 5.194 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 9030416 VTGRVCRMHNRQEV-UHFFFAOYSA-N 499.588 5.867 0 40 JKAB COc1ccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccccc3Cl)c(Cl)nc2c1 9031477 PTFKUFPARWVVHA-RUZDIDTESA-N 490.390 6.850 0 40 JKAB COc1cccc(NCc2nnc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)n2C2CCCCC2)c1 9127056 IDQVCTXPVJHHRN-QGZVFWFLSA-N 490.633 5.494 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCC(=O)NCc2ccco2)cc1 9226997 DWVHZNFIOZQCBN-SSEXGKCCSA-N 489.575 5.988 0 40 JKAB Cc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2ccc(C(C)(C)C)cc2)cc1 9309221 ICHZLAJLJBQWKI-UHFFFAOYSA-N 463.650 7.986 0 40 JKAB O=C(Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1)c1ccc(Cl)cc1Cl 9366674 PWMZKSBEIHKLRC-UHFFFAOYSA-N 464.321 6.408 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccc3ccccc3c2)s1)Nc1ccc(Br)cc1 9368314 YMTSZMRLEUVKJA-UHFFFAOYSA-N 499.415 5.437 0 40 JKAB O=C(CSCCOc1ccc(F)cc1)Nc1ccc(Br)cc1Br 9377849 LNZCFDNBXCOTGN-UHFFFAOYSA-N 463.166 5.101 0 40 JKAB COc1ccc(-n2c(SCC(=O)NCc3ccccc3Cl)nnc2-c2ccccc2OC)cc1 9378941 ICTIAOPXKSAWPP-UHFFFAOYSA-N 495.004 5.013 0 40 JKAB COc1ccccc1-c1c(-c2ccc(OCc3cc(C)ccc3C)cc2O)nc(N)nc1C(F)(F)F 9409985 GIERHORIOZUIDK-UHFFFAOYSA-N 495.501 6.322 0 40 JKAB biogenic O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc(Cl)c3)[C@H]2C(=O)N1c1ccc(Br)cc1 9424120 DXAKBAZQJKEEPE-NJDAHSKKSA-N 483.749 5.154 0 40 JKAB Cc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2cccc(C)c2)cc1 9428505 JTRUKICMYXWRJJ-JLHYYAGUSA-N 478.333 5.778 0 40 JKAB Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)c3nc4ccccc4s3)nc12 9545215 JAMOWKMHJZTQRI-UHFFFAOYSA-N 450.976 6.110 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cc(-c2cccs2)nc2onc(C)c12 9577664 SVTFLHVKDWGNFM-UHFFFAOYSA-N 465.560 5.424 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](Sc1nnc(Nc2ccc(OC)cc2)s1)c1ccccc1 9663291 OACPIJLDDWONJZ-QFIPXVFZSA-N 492.626 6.161 0 40 JKAB C[C@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)c1ccccc1 9780871 PUXBJFHQJQQNSR-OEPMTFCVSA-N 483.321 6.341 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1 9834652 LIHPTECKDYUIBI-UHFFFAOYSA-N 479.945 5.477 0 40 JKAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCCc2ccccc21 9881625 KGJJDAPPUFYYTA-YADARESESA-N 493.652 5.067 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)C(Cl)(Cl)Cl 9892109 BBJIRJKWGLAMOI-UHFFFAOYSA-N 499.206 6.485 0 40 JKAB Nc1c(C(=O)c2ccc(Cl)cc2Cl)sc2nc(-c3cccs3)c3c(c12)CCCC3 9971034 LHPLYPSAVQVEMH-UHFFFAOYSA-N 459.423 7.024 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)nc2c1 10119718 BXSSZFOUPVGGOH-UHFFFAOYSA-N 490.184 7.379 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)COc4ccc(C(C)C)cc4)cc3)nc2c1 10119801 RTQYJYGJVRYZAL-UHFFFAOYSA-N 493.401 6.961 0 40 JKAB S=C(NCc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1Cl 11852383 BZJXKSQHVXHJEO-QFIPXVFZSA-N 484.850 6.328 0 40 JKAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4ccccc4SC(F)F)o3)cc2C1 11968609 MLEHMVDLCUTLCW-LLVKDONJSA-N 467.588 5.968 0 40 JKAB CCN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1-c1ccccc1)c1ccccc1C 12055374 YPVLTVGATQPPOP-UHFFFAOYSA-N 488.613 5.309 0 40 JKAB COCc1cc(C)nc2sc(C3=NC4(CCCC4)Cc4ccccc43)c(NC(=O)c3ccccc3)c12 12445375 AKTIXMHIZKQNEE-UHFFFAOYSA-N 495.648 6.710 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(F)cc2)cc1OC 12478831 SRBMPYATNPTSOE-VWLOTQADSA-N 480.536 5.273 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)c3ccc(Br)s3)nc2c1 12529248 CIVUMHYZNLRBFY-UHFFFAOYSA-N 470.413 6.709 0 40 JKAB COc1cc(-c2nnc(SCCOc3ccccc3F)n2C2CCCCC2)cc(OC)c1OC 12549189 AFZLMDDVSUXPEH-UHFFFAOYSA-N 487.597 5.786 0 40 JKAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 12595053 YCNYWYSUHPXKDQ-QFIPXVFZSA-N 478.017 5.147 0 40 JKAB O=C(OCc1csc(-c2ccccc2)n1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 12650218 UOMDVGDEJQUSON-UHFFFAOYSA-N 498.607 8.049 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(C)cc2)ccc1NC(=O)c1ccccc1Cl 12856370 XMOMWEAYAFZHCY-UHFFFAOYSA-N 453.951 5.036 0 40 JKAB O=C(c1cccs1)N1CCN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)CC1 12861423 IPJHKUJXGLPHOB-UHFFFAOYSA-N 483.622 5.444 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N(c1ccccc1)C1CCCCC1 13113102 GLKJTERDUUWYNV-UHFFFAOYSA-N 452.649 5.723 0 40 JKAB Cc1cc(SCC(=O)NC[C@H](c2ccco2)N2CCCCC2)c(C)cc1Br 13137805 DMRZEGCIIFDDIK-GOSISDBHSA-N 451.430 5.094 0 40 JKAB COc1ccc(C(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)cc1 13303452 AKUOCSBQMZIMDY-HHURGFRKSA-N 458.508 6.410 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)Cc2cccs2)c1 13497932 HLCWUDADJGEWHA-MHZLTWQESA-N 476.642 5.171 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc(OCC)ccc2[nH]c1=O 13500940 YDEYGRLBOLZAIL-RUZDIDTESA-N 490.608 5.165 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1)c1ccc2c(c1)OCO2 13564927 POKQNIGPYMAALT-UHFFFAOYSA-N 487.512 5.133 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(S[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 13579198 OEBJEUZNSGTONP-NRFANRHFSA-N 485.392 5.599 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(OCc2ccccc2Cl)cc1 13687583 KNZCOCBUKLDZEB-UHFFFAOYSA-N 485.005 5.346 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=O)c4cccc5c(Br)cccc45)ccc3o2)c1 14272532 ZDUZDYIVUAOBPH-UHFFFAOYSA-N 471.354 7.280 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1cccc2c(Cl)cccc12 14278264 GIMXARFBZHBWLL-UHFFFAOYSA-N 483.354 8.360 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1cccc(I)c1 14278504 CNAYFBNDPHTOOO-UHFFFAOYSA-N 496.352 5.709 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)cc1 14665357 WOCIYZWPTHYCBN-FQEVSTJZSA-N 480.630 5.808 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(Cl)c1)N1CCCc2ccccc21 15275049 LIXUJHCAWPIZJR-UHFFFAOYSA-N 496.423 5.708 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 15783561 JBZLCDWYAXBKQP-YADHBBJMSA-N 462.619 5.575 0 40 JKAB Cc1ccc(C)c(OCC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2C)c1 15913330 HRTOLWCNXLOZQL-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CCOc3ccccc3C)ccc2C)c(C)c1 15979084 DUCPJJATRIAYRL-UHFFFAOYSA-N 452.576 5.129 0 40 JKAB Cc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)C[C@H]2C)cc1 16712890 FOIDGXXMZGZMDV-JOCHJYFZSA-N 494.042 6.764 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2Cc2ccco2)cc1 16788785 DHQWJSHSXNPFCC-UHFFFAOYSA-N 473.385 5.932 0 40 JKAB FC(F)Oc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN12 17118286 JIQJKSDAUYLLKO-KNQAVFIVSA-N 471.301 6.293 0 40 JKAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)cc1 17248425 PRJXGNGIODHKCL-UHFFFAOYSA-N 474.464 5.202 0 40 JKAB CCSc1nc2n(n1)[C@H](c1ccc(C(C)C)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2 17316868 PXSDVNKRMMRXRZ-JOCHJYFZSA-N 463.607 5.450 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1cccc(F)c1 18059145 BTMFSNWJQHGSAJ-QHAWAJNXSA-N 457.288 5.184 0 40 JKAB O=C(NCc1nc2ccccc2n1C(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12 19015508 WQRNRCUSTQZSBK-UHFFFAOYSA-N 485.547 6.745 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(OCCSc2ccccc2)cc1 20043546 BLKMCGBCMOTVGG-UHFFFAOYSA-N 474.626 6.126 0 40 JKAB CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(OC)cc2)cc1 20529090 SZGUWLDVMTURRF-NWIHPERJSA-N 462.634 5.450 0 40 JKAB biogenic COc1ccc(-n2nc3ccc(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1 20610080 KVIOZAWRISCBQA-CYBMUJFWSA-N 457.317 5.142 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2Cl)CC1 21124511 YZFFKHJNULNINX-UHFFFAOYSA-N 478.818 5.050 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2C)cc1 22275185 ZMAOAVNUMWHWAN-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)cc1C 22428185 FOCGIIBUZVTPCH-PMERELPUSA-N 498.648 5.713 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c2)cc1 22708830 BSKYYBVBCHADKB-UHFFFAOYSA-N 472.972 7.402 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(CN2CCCCC2)cc1 22739113 JTJKNVZNFZIURW-UHFFFAOYSA-N 482.216 5.458 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1Br 22745856 VPKKBRBVGQHFEN-UHFFFAOYSA-N 487.806 7.030 0 40 JKAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccccc3C(F)(F)F)c3ccccn23)cc1OC 22760490 WVPHPZWDPNGLOP-UHFFFAOYSA-N 483.446 5.041 0 40 JKAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(CSc4ccccc4)cc3)CC2)c1 24612237 ISMOQYZMYXOXQB-UHFFFAOYSA-N 494.682 5.468 0 40 JKAB Cc1cccc(-c2c3c4n(c(-c5ccc(Cl)cc5)cn4c2C(=O)Nc2ccccc2)CCCC3)c1 27546491 KYBGGNBBXCKPAP-UHFFFAOYSA-N 480.011 7.625 0 40 JKAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4cc(Cl)ccc4OC)C3)nc3ccccc32)cc1 27789092 BAHNGDRBTLSSKW-SFHVURJKSA-N 491.975 5.306 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 28066349 VNUOXKWLIPTHOT-JWQCQUIFSA-N 498.608 5.182 0 40 JKAB COc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1 28527852 XDJRRFZWNKPRKO-UHFFFAOYSA-N 490.391 5.567 0 40 JKAB COc1ccccc1CN(Cc1cccs1)C(=O)CCc1nc(-c2ccc(F)cc2)no1 29764002 KVRQIPZSWMFLOZ-UHFFFAOYSA-N 451.523 5.107 0 40 JKAB C[C@@H](CNC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1nc2ccccc2n1C(F)F 32855857 DHKVPEMUIQRGOT-JTQLQIEISA-N 462.711 5.690 0 40 JKAB O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)[C@H]1CCCCN1C(=O)c1cccs1 32908286 PKNOJTXLCHLHIL-ZJSXRUAMSA-N 457.599 5.172 0 40 JKAB O=C(Cn1c(COc2ccc(Br)cc2)nc2ccccc21)Nc1ccccc1F 32957908 DXRCZANVRMTOIR-UHFFFAOYSA-N 454.299 5.156 0 40 JKAB CCOc1cc(C(=O)OCC(=O)c2ccc(Br)cc2)cc(Br)c1OCC 33702202 ZFRCYQKAPQKJOO-UHFFFAOYSA-N 486.156 5.049 0 40 JKAB O=C(Oc1cc(-c2cccc(C(F)(F)F)c2)c2oc(=O)sc2c1)c1ccc(Cl)cc1Cl 34703607 VHLZNWANMGWXCK-UHFFFAOYSA-N 485.266 7.066 0 40 JKAB O=C1S/C(=C/c2ccc(Br)cc2)C(=O)N1CCOc1ccc2ccccc2c1 35073443 NWJBTWNCPYIVSF-DEDYPNTBSA-N 454.345 5.718 0 40 JKAB Cc1cc(C)cc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc(C)c(Cl)c4)nc23)c1 35425388 LGGGFXFJULUEBM-UHFFFAOYSA-N 487.947 5.054 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2C(F)(F)F)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1 35646113 WUNYWIAUVHZJDP-ZDLGFXPLSA-N 483.298 7.164 0 40 JKAB O=C1CN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)c2ccccc2N1 35682811 XVCZMFXAOXPMJA-NRFANRHFSA-N 455.739 5.286 0 40 JKAB O=C(Nc1ccc(Cl)cn1)[C@H]1CCCN(Cn2nc(-c3ccco3)n(-c3ccccc3)c2=S)C1 40149216 KDJZLQHBYLHOBV-KRWDZBQOSA-N 495.008 5.020 0 40 JKAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)C1 44939106 PVNMKTVVPUHEIB-JOCHJYFZSA-N 483.656 6.721 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(C)cc5)nn4ccn23)cc1 45971343 MIJPWVGOOLKCEB-UHFFFAOYSA-N 470.602 5.426 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1F)c1cccc(C)c1 57487501 WBQVRXXIJMTCFB-UHFFFAOYSA-N 453.564 5.040 0 40 JKAB Cc1cc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)ccc1-c1cc2ccccc2oc1=O 59294311 JZESDHOUWYPNBH-UHFFFAOYSA-N 492.369 6.327 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985576 YOOJMIRPOGFJMC-XMMPIXPASA-N 499.032 5.541 0 40 JKAB CCc1c(Br)c(N)c(Br)c2nc(-c3ccc(Br)cc3)oc12 73642717 PMNFLBGAAVAGEP-UHFFFAOYSA-N 474.978 5.927 0 40 JKAB COc1ccc2c(c1)[C@@H](C(=O)N(c1ccc(CN(C)C)cc1)c1ccc(C(C)C)cc1)CCC2 95862902 GBIKTOXEKBODCF-NDEPHWFRSA-N 456.630 6.665 0 40 JKAB Clc1ccc(C2=C[C@H](c3ccc(Cl)cc3)n3nc(-c4ccc(Cl)cc4)nc3N2)cc1 100880768 PVBXLBIGTXUAJN-OAQYLSRUSA-N 453.760 6.961 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(O)=C2[C@@H]1c1ccco1 102985337 GNXDNUXGJMSOOB-JRPXNJEYSA-N 484.596 7.419 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(Cl)cc1 107646164 GEKKQBZLRTXKNL-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3Cl)c(Br)c2)cc1C 107659553 WSKRTMFVGSLBFK-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCc1ccc(Cl)cc1Cl 107960182 HLFMFKXBCOOHIK-UHFFFAOYSA-N 458.414 6.938 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@]2(Cl)C1 118912625 HNIYSGXUFDDONC-DAECALLPSA-N 465.162 8.401 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4[C@]3(O)C=C[C@@]2(O)C1 118935432 ZVLCARRIKFQCGO-BLIBMYBXSA-N 472.710 6.067 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c(OCC)c1 215091738 OFKHXGNUECLWNX-YBFXNURJSA-N 462.365 5.483 0 40 JKAB Cc1nc(C)c(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3ccccc3n2)s1 215709591 MNCSBKLYKXPRHX-UHFFFAOYSA-N 481.371 5.777 0 40 JKAB Cc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 222738699 ZSFAWSMDZNEPRJ-HSZRJFAPSA-N 456.630 5.849 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCCC2=CCCCC2)cc1 222995548 UTGRIDCDKFLPSF-HXUWFJFHSA-N 469.025 5.315 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223058809 ZZTZVTFJUHYJGH-UXHICEINSA-N 457.058 5.902 0 40 JKAB CC(C)CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223216173 KUUXRYDBMRCNFK-MHZLTWQESA-N 495.038 5.824 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 223240241 NXIDJTKRFPCFDJ-QGZVFWFLSA-N 451.007 5.046 0 40 JKAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223291948 WZEYLTNRNMKFBR-MUUNZHRXSA-N 488.628 5.021 0 40 JKAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223317942 HPJMIUFEQWILEC-HHHXNRCGSA-N 488.971 5.398 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n(-c2cccc(Cl)c2)c1C 223372293 VBUWYNDEHPMOKO-SXOMAYOGSA-N 487.072 6.624 0 40 JKAB O=C(NCCc1ccc(Cl)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 223419081 YPTYHHHKJXPZHM-RUZDIDTESA-N 450.991 5.087 0 40 JKAB C[C@H](CNC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 223530404 NSIPXHMXPGPYPP-QGZVFWFLSA-N 477.413 5.109 0 40 JKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224107457 FFQIXQPFCGBOJL-UHFFFAOYSA-N 469.006 5.409 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(CC)cc1 224191456 MCZPEAOQSTYKFJ-MUUNZHRXSA-N 491.075 6.001 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 224201851 KTBNEXDOLUPBBG-DEOSSOPVSA-N 491.072 5.887 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 224213519 PKOFGBCQGPNVJT-DQEYMECFSA-N 459.018 6.320 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 224292196 TXMXSPQUOXCLIR-AREMUKBSSA-N 477.048 5.827 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224310815 LTEYEPSQPGZEOR-KAYWLYCHSA-N 467.642 5.732 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 224321937 KJSCSPFJCBNDMZ-MHZLTWQESA-N 460.593 5.151 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1COc1ccc(-c2ccccc2)cc1 224561200 LHUSTZVOJIXQQI-NRFANRHFSA-N 486.011 7.476 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 224594436 CNGFYABOUQHEFE-RUZDIDTESA-N 468.663 5.185 0 40 JKAB CC(C)n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2)cc1 224644321 KWWBBLCRSNZNEX-IZZNHLLZSA-N 454.599 6.433 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224924970 MBBIDWYOPGPMLL-MUUNZHRXSA-N 491.075 6.000 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc(N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1 224949788 XEFFJIXJXZWBEL-UHFFFAOYSA-N 477.630 5.073 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225122367 VKFSDLOPHWLHTP-WJOKGBTCSA-N 496.695 6.773 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 225213311 VOCOZAOXVYSFBW-MHZLTWQESA-N 466.641 6.138 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225346011 VWRRXHXFMFJRKX-KBPBESRZSA-N 490.258 6.175 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 225351209 FRPZMXLKPQZNMH-CLJLJLNGSA-N 472.589 5.976 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225366716 PNFZDZDDDOUJHM-SANMLTNESA-N 497.639 5.099 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 225558007 GZJIEJKPUUMRNF-CVDCTZTESA-N 461.071 5.604 0 40 JKAB C[C@@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)C1 225577298 NHMZONLFSZRYMT-NHCUHLMSSA-N 471.041 5.384 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225587796 HAJDVSBGPZHWBR-RDPSFJRHSA-N 475.098 5.912 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 225722419 SVCHNIQHGHDTTL-BTYIYWSLSA-N 469.840 5.911 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)ccc1OCC 225779860 CISKDQFSZIJZNG-UHFFFAOYSA-N 466.361 5.256 0 40 JKAB Cc1cc(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)ccc1Br 225854009 SRNMJVGRUUJDQT-UHFFFAOYSA-N 457.359 6.532 0 40 JKAB C[C@@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225917605 VLDORAHCTICHDY-HXUWFJFHSA-N 490.677 5.592 0 40 JKAB CCOC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1 226327104 IAWIKUTZYFZYIX-UHFFFAOYSA-N 451.087 5.354 0 40 JKAB CC(C)(C)[C@@H]1CCC(=O)[C@H]([C@]2(O)C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)C1 226760733 NSAUTIOVCUZSEU-JTJQLJSMSA-N 460.401 5.759 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 253572188 PWYWBMNGSOAEGS-OREYSHIXSA-N 477.560 5.411 0 40 JKAB Cc1nc2ccc(Cl)cn2c1C(=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257208216 BLENINSKJGBOKO-KRWDZBQOSA-N 469.372 5.548 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCC[C@H](c4ncc(Cc5ccc(F)cc5)o4)C3)on2)cc1 257222462 DTKBATBAMBBTGG-IBGZPJMESA-N 461.493 5.088 0 40 JKAB CCN(C(=O)c1cccc(OCc2cccc(F)c2)c1)[C@H]1CCOC2(CCN(C(C)C)CC2)C1 257321023 VZSQOUFXZFASBM-VWLOTQADSA-N 468.613 5.289 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)cc1NCc1cccnc1 257324543 WPESUVLONWUZGC-QFIPXVFZSA-N 466.585 5.345 0 40 JKAB Cc1sc(NC(=O)CN2CC[C@]3(CCCO3)[C@@H](OCc3ccccc3)C2)nc1-c1ccc(F)cc1 257334047 YEIGJCZCWLXLGX-WNCULLNHSA-N 495.620 5.036 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2ccccc2C)cc1 260836530 QPKSZMAGBJJNBK-JOCHJYFZSA-N 476.642 5.255 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3ccccc3Br)sc2n1 408619465 IMWRIYOSFWZGQM-UHFFFAOYSA-N 463.426 5.418 0 40 JKAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)c1C 408649228 ZPQDDNAPYZPWSO-NRFANRHFSA-N 456.586 6.385 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)c3ccccc3n2)cc1 408672305 VJNGSLJNZBQYCZ-UHFFFAOYSA-N 481.335 6.013 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCCC3)c(C)c2)cc1C 408674975 OATJGEWZCVZEBV-UHFFFAOYSA-N 458.624 5.021 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Br)cc2)C(=O)c2ccccc2)cc1 408686554 RVLFZVVDMHISNN-JOCHJYFZSA-N 471.372 5.056 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2ccc(C)c(C)c2)cc1 408697803 JSAPYNXUYSNCAV-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)c1 408719144 HLLBOTXPMRUBER-QAQXJPMASA-N 463.533 5.021 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1 408748978 DCHBEHIIHZYGLY-USEHDAJUSA-N 487.433 6.207 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 408811251 ALYQHHBGVBDELY-HAHDFKILSA-N 479.985 6.867 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1C 408925245 NWNRITRBYRVAJC-UHFFFAOYSA-N 454.617 5.000 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccc(Cl)cc1Cl 408926502 UIOCACLGPNFACO-UHFFFAOYSA-N 471.365 6.200 0 40 JKAB CCCN(Cc1ccccc1)C(=O)Nc1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1 408977756 JVXCJXWYJHFSNU-UHFFFAOYSA-N 450.546 6.064 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1cccc(Cl)c1 409080681 MGSLUQBIGAMALY-JCMHNJIXSA-N 485.049 6.050 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCc1ccc(Cl)cc1 409110326 BQMLAQQOVOLIBN-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cn(Cc3ccccc3Cl)c12 409126656 MDOPTKAIXMYIQG-MYYYXRDXSA-N 487.024 7.142 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1CCCc1ccccc1 409131770 XYHIAEXQLOGEHU-HMMYKYKNSA-N 461.568 5.976 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(C3CCCCC3)cc2)nc2ccccc12)c1ccc(F)cc1 409180703 YWKAMIVPEQIMRW-UHFFFAOYSA-N 467.540 7.128 0 40 JKAB CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CCc4ccccc4)C3=O)o2)ccc1Cl 409211400 NROORCKEGWKFRW-PXLXIMEGSA-N 481.957 6.056 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2Cl)C1=O)Nc1ccc(Br)c(Cl)c1 409216773 OJOAZOGHHDVFEA-VIZOYTHASA-N 486.174 5.431 0 40 JKAB CCOc1cc(C)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1C(C)C 409237299 HUNFLBMUVQHEBE-CIAFOILYSA-N 472.994 5.846 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)ccc2ccccc12 409353457 LGOGGXDXAONCIH-UHFFFAOYSA-N 475.599 5.196 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3cccc(OCCCn4cccn4)c3)CC2)c1 585273027 MUXOQTPCWSXLKH-HHHXNRCGSA-N 484.040 5.110 0 40 JKAB COc1ccc([C@@H](NC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C(C)C)cc1OC 604418643 SKSHICUPVLYJRJ-MBSDFSHPSA-N 453.608 5.600 0 40 JKAB Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CN1C(=O)c2ccccc2C1=O 639575 LZRDPGZFPLYXJH-XMMPIXPASA-N 486.571 5.941 0 40 JKAB Cc1ccc(O)c(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)c1 688909 CDYPWEAPLSLUGF-UHFFFAOYSA-N 491.267 5.444 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cc(Cl)ccc3Cl)n(Cc3ccco3)c(=O)c2c1C 703957 HOHQJVBXYMSVKK-UHFFFAOYSA-N 494.425 5.754 0 40 JKAB COc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 875361 BCHWHAKSENBLRD-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB Cc1cccc(NC(=S)N(CCc2ccccc2C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 891468 IIXFEAHHAFMXIK-UHFFFAOYSA-N 499.636 5.358 0 40 JKAB O=C(CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3)Nc1ccccc1 1248735 OVZJSYGIBLCPRN-UHFFFAOYSA-N 468.607 6.126 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(OC)cc3)cc2c1 1327242 LXCIQBTYZFTOSD-UHFFFAOYSA-N 485.540 5.062 0 40 JKAB COc1cccc(CN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1 1333562 AWSDTCMRFXUJCX-VWLOTQADSA-N 462.615 5.589 0 40 JKAB Cc1cc(NC(=O)c2ccccc2Cl)ccc1NC(=O)CSc1nnc(-c2cccs2)n1C 1338933 LKPDNJPBSRPCMW-UHFFFAOYSA-N 498.033 5.489 0 40 JKAB CCc1ccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1 1365044 QSKIXOSYPHFJTR-DEOSSOPVSA-N 473.598 5.620 0 40 JKAB Cc1ccc(/C=C/C(=O)N2CCN(c3ncnc4sc5c(c34)CC[C@@H](C(C)(C)C)C5)CC2)o1 1372028 QOGRAKNDQNWUBE-XSFOEPMVSA-N 464.635 5.106 0 40 JKAB Cc1nc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)sc1C(=O)Nc1ccccc1Cl 1379019 KYMUWSWURYAZFD-UHFFFAOYSA-N 486.384 5.757 0 40 JKAB O=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccccc1 1541366 ZJLFOOWTDISDIO-ZRDIBKRKSA-N 460.382 6.400 0 40 JKAB investigational O=C(CC(=O)N1N=C(N(c2ccccc2)c2ccccc2)C[C@@H]1c1ccccc1)Nc1ccccc1 1650410 LATBMLLCWMFQGJ-HHHXNRCGSA-N 474.564 6.141 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(Cl)cc3Cl)n(C)c3ccccc3c2=O)cc1 2226880 QMONWBXIIACQSO-UHFFFAOYSA-N 453.325 5.773 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)Nc3cccc4ccccc34)c3nc4ccccc4nc32)cc1 2298877 VMBQBQNCDCNVKD-UHFFFAOYSA-N 459.509 5.570 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 2323878 WOQZJYBXKWHALX-UHFFFAOYSA-N 484.408 6.437 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1cc(OC)cc(OC)c1 2341130 LJBXXLJRVRBWNP-UHFFFAOYSA-N 473.641 6.517 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)Cc3cc(OCC)c(OCC)cc3[C@@H]2c2ccc(Cl)cc2)cc1 2345811 KLOSEVUUKBUPHG-MHZLTWQESA-N 493.987 5.993 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1 2351443 GYVCYZWMMRLARE-UHFFFAOYSA-N 455.008 5.612 0 40 JKAB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccccc1Cl 2369167 ATEVRVIOPWWZPJ-UHFFFAOYSA-N 495.836 5.081 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 2402638 IOZRGAVWWFSPJF-ZEQRLZLVSA-N 487.991 5.658 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2Cc2ccco2)c1 2444652 BTYIDPTVTWLNCU-UHFFFAOYSA-N 468.966 5.288 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(Cl)c3)nnc2-c2ccc(C)cc2)cc1 2451736 VWBJWHPVNJEGDY-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB CCCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nc2ccccc2c1=O 2639921 XEIPGZKXUKNPOU-UHFFFAOYSA-N 460.584 5.064 0 40 JKAB CCOC(=O)c1oc2ccc(Br)cc2c1CSc1ncnc2sc(C)c(C)c12 2658979 KVIZEDSCTZARQM-UHFFFAOYSA-N 477.405 6.286 0 40 JKAB O=S(=O)(c1ccc2ccccc2c1)N1CCN=C1SCc1cccc(C(F)(F)F)c1 2711676 XJZIYEAZFGXLRV-UHFFFAOYSA-N 450.507 5.152 0 40 JKAB CC[C@H](C(=O)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccc(F)cc1)c1ccccc1 2724315 KCQLEIRZZURAMO-GBXCKJPGSA-N 481.365 5.652 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 2772139 UURRNYSOQQVQDG-UHFFFAOYSA-N 470.978 6.008 0 40 JKAB CCn1c(Sc2c(-c3ccccc3Cl)c3cc(Cl)ccc3[nH]c2=O)nnc1-c1ccccc1 2782687 FGHDTFZSHPDXHM-UHFFFAOYSA-N 493.419 6.932 0 40 JKAB Cc1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)c1C 3012281 DTBWFPGQGOYLAD-OXQOHEQNSA-N 458.440 5.141 0 40 JKAB Cn1nc(-c2ccccc2)c(COC(=O)c2ccc(F)cc2)c1Sc1cccc(C(F)(F)F)c1 3049151 OVDPJAOPLBLBAA-UHFFFAOYSA-N 486.490 6.753 0 40 JKAB COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1SCc1ccc(Cl)cc1 3133180 SGSSPNKIVWNXII-UHFFFAOYSA-N 457.835 7.030 0 40 JKAB O=C(NCCCNC(=O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 3144507 DTMQVYHXWSKVSB-UHFFFAOYSA-N 462.593 5.273 0 40 JKAB Cc1ccc(NC(=S)C2=C(N3CCOCC3)/C(=C/c3ccc(Cl)cc3Cl)CC2)cc1C 3206445 FPUATLJVIYSTEJ-XMHGGMMESA-N 473.469 6.813 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)OCc1c(Cl)cccc1Cl 3224227 PUSBOGLPACCASI-SDNWHVSQSA-N 483.782 7.256 0 40 JKAB COC(=O)c1ccc([C@@H]2c3c(C)nn(-c4ccc(Cl)cc4)c3N=C3C=Cc4ccccc4N32)cc1 3290169 ZPVLFZUIWDQCJW-AREMUKBSSA-N 480.955 6.287 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(OC(F)F)cc3)nnc2-c2ccncc2)cc1 3291833 HWONBMTZPXLZCC-UHFFFAOYSA-N 481.528 5.224 0 40 JKAB CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)c2c[nH]c3ccccc23)cc1 3331924 FJVUYFRDRCVTKE-QFIPXVFZSA-N 487.547 5.363 0 40 JKAB CCCc1oc2c(cc(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc32)c1C(=O)OCC 3368356 GUIMKLRBGWNPPE-UHFFFAOYSA-N 481.570 5.915 0 40 JKAB Cc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)NCCC3=CCCCC3)c3ccccc3n2)c(C)c1 3411287 JWUIBGFFLWLLTN-OAQYLSRUSA-N 456.586 6.071 0 40 JKAB CCCN(CCC)P(=NS(=O)(=O)c1ccccc1)(N(CCC)CCC)N(CCC)CCC 4565536 UOZKYEGLQKLPPE-UHFFFAOYSA-N 486.707 6.688 0 40 JKAB CC(=O)O[C@H]1C[C@H]2[C@H]3CC[C@@]4(C)[C@@]5(C)CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@H](C)C1=O 5004618 AVTQWXDHYDOGAB-JCYLAYNFSA-N 484.765 7.999 0 40 JKAB COc1ccc(CNC(=O)c2c(N)n(-c3ccc(C(F)(F)F)cc3)c3nc4ccccc4nc23)cc1 6150512 XAUHCXQQLRMBNG-UHFFFAOYSA-N 491.473 5.113 0 40 JKAB COc1ccc2cc(C)c(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)nc2c1 6195115 ZSTZXYYNEDOSSL-UHFFFAOYSA-N 479.026 7.127 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1 6280057 HTYPGBVZUFZMKV-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 8387290 ZCNQLPMXPAZRPH-MRXNPFEDSA-N 466.603 6.395 0 40 JKAB N=C1NC(=O)/C(=C/c2cc(Cl)c(OCCOc3ccc(Br)cc3)c(Cl)c2)S1 8407966 WSOPGAGQCFHLMC-DHDCSXOGSA-N 488.190 5.352 0 40 JKAB Clc1ccc(Cn2c(-c3ccc(Cl)s3)cs/c2=N\c2cc(Cl)ccc2Cl)cc1 8432532 NTYOFWDFHQNMRX-QQTULTPQSA-N 486.276 8.172 0 40 JKAB Cn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1ccc(NC(=O)COc2ccccc2)cc1 8438299 XIKYLMNOCADUIH-UHFFFAOYSA-N 486.641 6.089 0 40 JKAB CC1=CC(C)(C)Nc2ccc(OC(=O)/C=C(C)\C=C/C=C(C)/C=C\C3=C(C)CCCC3(C)C)cc21 8667554 CQVUCZWJJURYFZ-KIYDGGMCSA-N 471.685 8.731 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)c2)cs1 8723964 HSQLLKBUVOFFTO-UHFFFAOYSA-N 467.645 5.428 0 40 JKAB Cc1cc(OCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)ccc1Cl 8758395 QJFIGYNWCVYMIY-OAQYLSRUSA-N 459.977 5.593 0 40 JKAB CCc1ccc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3cc(OC)c(OC)c(OC)c3)c2c1 8764307 ROPKIGVPCOKDCN-UHFFFAOYSA-N 499.519 6.047 0 40 JKAB biogenic O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1 8835649 STCJLCHPQXMQQN-UHFFFAOYSA-N 479.605 5.513 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)o2)cc1 8900499 YZPRNBSSCOKADN-KRWDZBQOSA-N 450.545 5.170 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1NC(=O)c1ccccc1 8900845 SZXHBMSCVUOFJU-FMIVXFBMSA-N 491.374 7.466 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)sc2c1 8903332 XXQVGCGZFGOGGL-UHFFFAOYSA-N 471.604 5.167 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)N1CC(=O)Nc2ccccc21 9049488 XJDSPDNPNCQWBJ-OAHLLOKOSA-N 482.009 5.180 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 9068548 RMXLBPVTQCWNGR-MFMCTBQISA-N 470.613 7.287 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C)c(Cl)c2)c2sccc23)cc1 9116930 ZCFARRGSTBZYOQ-UHFFFAOYSA-N 469.979 5.186 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(C(=O)OC)o3)nnc2-c2cccc(OC)c2)cc1 9126950 ZLIDYKQTTDIHRT-UHFFFAOYSA-N 465.531 5.014 0 40 JKAB COc1ccccc1CCNC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O 9199142 ZEKFZRJZNCZQRG-UHFFFAOYSA-N 481.548 5.733 0 40 JKAB O=C1S/C(=C/c2ccc(OCCc3ccccc3)cc2)C(=O)N1Cc1c(F)cccc1Cl 9233260 WFRSKQNNNVDSQB-HZHRSRAPSA-N 467.949 6.337 0 40 JKAB COC(=O)c1cc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)ccc1Cl 9250463 RZKIVGCRULSLME-UHFFFAOYSA-N 498.988 5.064 0 40 JKAB CCC(=O)N1N=C(c2cccs2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 9260645 ZXBAAYKOHICXPM-QHCPKHFHSA-N 456.571 5.697 0 40 JKAB CCOc1ccccc1[C@@H]1Oc2ccc(C)cc2C2=C1[C@H](c1ccc(OC)c(OC)c1)N1NC=NC1=N2 9291919 KCCJSAGLOUWRRA-NSOVKSMOSA-N 496.567 5.215 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(C)ccc2C)n1-c1ccc(Cl)cc1 9307913 CKQHUAOVYWVJIM-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB Cc1c(Cl)ccc2c(C(=O)OCC(=O)c3ccccc3)cc(-c3ccc(Br)cc3)nc12 9371734 SLPCLLDSRPUTFY-UHFFFAOYSA-N 494.772 6.666 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(OCc3ccccc3)cc2)N1C[C@H]1CCCO1 9408927 VQRYIQJXEGVELH-SKCUWOTOSA-N 481.552 5.086 0 40 JKAB COc1ccc(-c2c(C)noc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2O)cc1OC 9410266 OHAFRAPVXYYQGA-UHFFFAOYSA-N 486.351 6.926 0 40 JKAB biogenic COc1cc2cc([C@@H]3CC(c4ccccc4)=NN3C(=O)c3ccccc3F)c(Cl)nc2cc1OC 9427496 NWCSQIVEBFWUQZ-QHCPKHFHSA-N 489.934 6.036 0 40 JKAB COc1ccccc1C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 9466569 CQWWODZFFFIEGI-UHFFFAOYSA-N 469.950 5.135 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)Cc1c(F)cccc1Cl)Nc1ccccc1Br 9466863 XVSRMIPPBLSMRK-UHFFFAOYSA-N 479.733 5.045 0 40 JKAB COc1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1NS(=O)(=O)c1ccc(F)cc1 9468271 MTUGSHVMBAXSBA-UHFFFAOYSA-N 496.516 5.059 0 40 JKAB COc1cc(C(=O)N2CCCc3c(C(=O)NC(C)C)cccc32)cc(Cl)c1OCC(C)C 9513829 HEGWHCWNDIMQRL-UHFFFAOYSA-N 458.986 5.115 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9632769 HAODKOPBENJURE-UHFFFAOYSA-N 494.960 5.056 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 9632907 NWKBMRDUCQCUDK-UHFFFAOYSA-N 484.669 6.875 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)cc4F)c3N2)cc1 9780673 PURIFYWJICBQCC-ROUUACIJSA-N 452.383 5.083 0 40 JKAB S=C(Nc1ccccc1)N1[C@@H](c2ccccc2)CCN1Cc1ccc(Br)cc1 9805720 UUUKRYUOSDWYPV-JOCHJYFZSA-N 452.421 6.010 0 40 JKAB C[C@H](Sc1nnc(C2CCCCC2)o1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9867134 QSQRTOMNNXYDIC-MGPUTAFESA-N 485.009 6.222 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1C 9892148 YLKSUSCYARJUNH-UHFFFAOYSA-N 473.598 6.370 0 40 JKAB CCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Cl)c1OCc1ccccc1 9892674 AKGLOQHYUMJEEJ-UHFFFAOYSA-N 496.991 5.465 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc(Cl)cc2)c2sccc23)cc1C 9971060 YSSNCTLOAMZSQZ-UHFFFAOYSA-N 484.006 5.054 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(C)c4)sc3c2)cc1OC 10042642 JJHWREBZVIONNQ-UHFFFAOYSA-N 493.610 5.605 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1NC(C)=O 10059488 YBJBSVCHPNWAJD-UHFFFAOYSA-N 460.939 5.290 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)c3ccccc23)cc1 12176752 WAODEFUYAQSMBX-UHFFFAOYSA-N 454.382 6.643 0 40 JKAB Clc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1 12436990 VBCDBEBYRFVJGH-XRKRLSELSA-N 466.968 7.161 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc21 12549172 BXXKJDROUMZHBS-UHFFFAOYSA-N 461.635 5.906 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)COc1ccc(-c2nc3ccccc3s2)cc1 12564482 IKEPIUNMNPFVMF-WIOPSUGQSA-N 469.610 5.485 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3CCC[C@H]4CCCC[C@H]43)nnc2-c2ccncc2)cc1 12633371 LHMJHZYFILIHRX-AUSIDOKSSA-N 477.634 5.001 0 40 JKAB CC[C@H](C)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1 12680140 BKLLSULAYJLQJL-SFHVURJKSA-N 483.659 5.751 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 12857300 QRWZTWKFHJIFPC-UHFFFAOYSA-N 463.415 6.729 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccccc1F 12857441 PBMHODZFVKYNFZ-UHFFFAOYSA-N 465.397 5.100 0 40 JKAB COc1ccc(-c2csc(NC(=O)CCc3ccc(OC)c(Br)c3)n2)c(OC)c1 12910433 FWHZGAHWRFYFCD-UHFFFAOYSA-N 477.380 5.170 0 40 JKAB C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(c5ccccc5F)CC4)c23)C1 13040485 TXBQMFYPQQWGFF-QGZVFWFLSA-N 459.594 5.344 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)NCCc4ccccc4)c23)C1 13065323 BYTCTRFZYJWKKW-IBGZPJMESA-N 479.715 6.171 0 40 JKAB CCOc1ccccc1Nc1nnc(S[C@@H](C)C(=O)Nc2cccc3ccccc23)s1 13134800 CXSRAKONRVQISD-HNNXBMFYSA-N 450.589 5.953 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1oc2c(Cl)cccc2c1C 13149643 ZYGXVMAYMBVFGH-UHFFFAOYSA-N 476.982 5.220 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499456 UBBJZDUMSGDTGH-VWLOTQADSA-N 478.685 5.953 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C)cc2)c(OC)c1 13502215 LIKHRWXUXNZRFB-HHHXNRCGSA-N 487.600 5.244 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)Nc4ccc(C)c(Cl)c4)ccc32)cc1 13583702 AWDCMEXPVILWSE-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB CCn1ncc(-c2cc(C(=O)Nc3ccc(-n4nc(C(F)(F)F)cc4C4CC4)cc3)on2)c1C 13642239 PSJFNGKWCSIZEP-UHFFFAOYSA-N 470.455 5.201 0 40 JKAB CC1(C)Cc2c(sc3c2c2nc(-c4cccs4)nn2c(=O)n3Cc2ccc(Cl)cc2)CO1 13691770 ULQBFVGQFWMKSZ-UHFFFAOYSA-N 483.018 5.387 0 40 JKAB Cc1ccc(C(=O)N(c2ccccc2)[C@@H]2C[C@H](C)N(C(=O)/C=C/c3ccco3)c3ccccc32)cc1 13775112 OCIOUTXRTKZDND-WASWCOPXSA-N 476.576 6.815 0 40 JKAB Cc1cc(OCCOc2c(Cl)cc(Cl)cc2/C=C2\SC(=N)NC2=O)ccc1Cl 13895203 MJJTXLKIMFQMNT-PXNMLYILSA-N 457.766 5.552 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 13928278 GWUIPFDQEFQAQL-UNOMPAQXSA-N 451.837 5.051 0 40 JKAB CCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 13936189 JJWIPCQPHOLKKF-UHFFFAOYSA-N 496.441 6.002 0 40 JKAB CCCCC(=O)Nc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1 13944580 XZGAPGHCVUZOSX-INIZCTEOSA-N 498.008 5.093 0 40 JKAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 14154947 UIUKSMTUPRYKIZ-UHFFFAOYSA-N 493.629 5.195 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)c3)oc2c1 14270600 ZVPUYCAAHSUOQB-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB Cc1ccccc1C(=O)Nc1cccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 14278892 BGOTYDVPLCTIRK-ZRDIBKRKSA-N 491.374 7.466 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccc(C3SCCS3)cc2)cc1 15603373 OVEBLCHYYBVSCV-UHFFFAOYSA-N 451.569 5.645 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccc(C)cc1 15783652 OUKZHFXENBERIZ-ZEQRLZLVSA-N 482.609 5.347 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)c3ccccc3)c2)c1)c1ccccc1 16476840 JCLMZOFSXVSJKG-UHFFFAOYSA-N 456.523 5.024 0 40 JKAB O=S(=O)(Nc1ccc(N(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)c1ccccc1 16487852 DVIPLEQQEDCBCK-UHFFFAOYSA-N 464.568 5.014 0 40 JKAB Clc1cc(Cl)cc(-c2ncc(-c3nnnn3-c3ccccc3)c(-c3cccs3)n2)c1 16523946 RCYVXYSVSSMCSS-UHFFFAOYSA-N 451.342 5.822 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2cc(Cl)ccc2Cl)cc1 16687819 ATZYUKUXWAIXQB-UHFFFAOYSA-N 488.396 5.287 0 40 JKAB CCc1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCC4)c2c1 16753200 OADDGNDDQFJXIJ-UHFFFAOYSA-N 459.571 5.052 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2-c2ccccc2)cc1 16788767 UKOLQJAPQWHXGO-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Clc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2cnn3-c2ccccc2)cc1 17200398 KYDFDOXLEADOOW-UHFFFAOYSA-N 481.991 5.539 0 40 JKAB CCOc1ccc(-c2nc3n(n2)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2OC)=C(C)N3)cc1 17315007 RKDZIXAYAQDCOS-QHCPKHFHSA-N 487.585 5.342 0 40 JKAB CCCCCC(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 18206925 KUVRSFKEXURBIP-SALAOISXSA-N 465.549 5.569 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2ccccc2Cl)cc1 20048630 JGIWPROMNREARJ-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 20460128 MZHLCKOYVPWHRI-CCLHPLFOSA-N 452.554 6.127 0 40 JKAB Cc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CN(Cc2ccco2)Cc2ccco2)n1 20462759 JAVOAZRHNGRFDI-XFAFFCHDSA-N 468.601 5.518 0 40 JKAB biogenic,in-vitro O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20492851 NVPMNOZGMXWYCR-UHFFFAOYSA-N 484.621 5.575 0 40 JKAB CCOC(=O)c1nnc2c(-c3ccc(F)cc3)c(C)nn2c1CSc1ccc(Cl)cc1 20633645 JDDNNXHSICBUCR-UHFFFAOYSA-N 456.930 5.361 0 40 JKAB CC(C)n1ncc2c(C(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)cc(-c3cccs3)nc21 22134529 GLXGAMBEIHKPDC-KRWDZBQOSA-N 471.590 5.155 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)cc1 22705322 WQNDZGCDHCTGKW-HNNXBMFYSA-N 469.368 7.333 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(I)cc4)cc3)nc2c1 22755868 FJAWSRRJWCBHSE-HNNXBMFYSA-N 496.348 6.865 0 40 JKAB C[C@H]1CCCN([C@@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C1 22852520 UHJGTBYSGKAYCJ-SJCJKPOMSA-N 463.390 5.885 0 40 JKAB Cc1ccc2c(CSc3nnc([C@@H](C)N(C)C)n3-c3ccc(F)cc3)cc(=O)oc2c1C 23483166 ZNTCQICJEINPGQ-MRXNPFEDSA-N 452.555 5.045 0 40 JKAB Cc1cccc(-n2c(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)nnc2-c2c[nH]c3ccccc23)c1 23631533 JEGXURMGEVDODY-QGZVFWFLSA-N 478.581 5.814 0 40 JKAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Oc2ccc3oc4ccccc4c3c2)C1=O 24024714 CUIXFUBOIXAEMO-NDEPHWFRSA-N 464.477 5.112 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(CNc2ccccc2C)n1-c1cc(C)ccc1C 27753594 LJGLCWLYJIUSGH-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB C[C@@H]1Cc2cc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)ccc2N1C(=O)c1ccccc1 28207164 OIRHGGUNKHNGBI-OAQYLSRUSA-N 482.605 5.346 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21 31903689 GKYOVPYSRGPPDD-OAQYLSRUSA-N 473.548 5.169 0 40 JKAB O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(NC(=O)c2cccs2)cc1 32204059 XZZZEAMAKDXKDF-UHFFFAOYSA-N 455.750 5.978 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@@H]1c1ccc2c(c1)OCO2 32934847 ZNNARLWEBLISLP-HSZRJFAPSA-N 499.954 5.285 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccccc3)cc2s1)Nc1ccc(F)cc1 33018402 XGGXRRHBOYXNDW-UHFFFAOYSA-N 452.536 5.810 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(-c4ccc(C)cc4)csc3c(=O)n2C)cc1Cl 33262631 SFVOYPGHMXEPSL-UHFFFAOYSA-N 486.018 5.363 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c(C)n(Cc4ccccc4)c4ccccc34)C2=O)cc1 34829206 GJEYDGYRYVOFGR-QQXSKIMKSA-N 495.604 5.981 0 40 JKAB CCc1cccc(C)c1NC(=O)Cn1c2ccccc2c2ncn(Cc3ccccc3Cl)c(=O)c21 35371967 HTQMCRJMNKIVRJ-UHFFFAOYSA-N 484.987 5.562 0 40 JKAB CCOc1ccc(CC(=O)Nc2cc(-c3nc(-c4ccc(OCC)cc4)cs3)nn2C)cc1 35683030 UHJMTYTYMRNKHB-UHFFFAOYSA-N 462.575 5.189 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc2)cc1 38773216 GKHRGANCQGMYFA-MUUNZHRXSA-N 488.584 5.235 0 40 JKAB COc1ccc(C(c2c(O)ccc3ccccc23)c2c(O)ccc3ccccc23)cc1Br 39379116 YRCFJTAGWKJFPC-UHFFFAOYSA-N 485.377 7.356 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)S(C)(=O)=O 44791381 LWGALJMCGSTPGR-UHFFFAOYSA-N 495.626 5.075 0 40 JKAB Cn1c(-c2ccc(Cl)cc2)nn(CN2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c1=S 62591893 URHYDBHSHAEUDW-KRWDZBQOSA-N 484.988 5.298 0 40 JKAB COc1ccc(C2=NN(C(C)=O)[C@H](c3cn(-c4ccccc4)nc3-c3ccsc3)C2)cc1OC 69383028 OWAOQTOUEVQWHH-QHCPKHFHSA-N 472.570 5.316 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 72170975 WCXZTKJFWJFMJG-AOIBKUJJSA-N 470.694 6.414 0 40 JKAB biogenic,in-vitro CC(C)(C)OC(=O)N(c1ccccc1)c1ccc([C@H]2CCCN2C(=O)OCc2ccccc2)cn1 72215798 GLXLEZCFFSRVNI-XMMPIXPASA-N 473.573 6.629 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1 72230080 AUPOGJGKHCAVCJ-NRFANRHFSA-N 474.782 5.980 0 40 JKAB CC(C)(C)OC(=O)N[C@@H]1CCc2nc(-c3ccncc3)nc(Nc3ccc(C(F)(F)F)cc3)c2C1 72341336 MWWQHYVJBQWCTA-GOSISDBHSA-N 485.510 5.683 0 40 JKAB Cc1c(CCC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 79188318 VDLYPUNKADCWHI-NBGIEHNGSA-N 490.644 5.348 0 40 JKAB biogenic C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1cccc2ccccc12)CC(=O)O3 79194166 BAIGPTHTFBKKCQ-UFVCBQFPSA-N 498.575 6.468 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3cccc(C)c3)C2)cc1OC 89669340 YFPFEJQXHDAUSC-SFHVURJKSA-N 469.335 5.359 0 40 JKAB CC1CCN(Cn2c(=S)oc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc32)CC1 89929981 MZWNCPXEMOMEHS-UHFFFAOYSA-N 452.001 5.107 0 40 JKAB FC(F)(F)c1cnc(/C=C/Nc2cccc(Oc3ncc(C(F)(F)F)cc3Cl)c2)c(Cl)c1 100324219 WLDGMKSVFAWIKZ-SNAWJCMRSA-N 494.222 7.696 0 40 JKAB CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]13 100576482 XFIWQQAILDPLJC-DCMDJXMHSA-N 475.629 5.702 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(O)=C2[C@H]1c1cccnc1 101406701 UCTPCJLQWHNNDW-QXNWPYRLSA-N 479.624 7.520 0 40 JKAB O=C(Nc1ccccc1Sc1ccc(Cl)cc1)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102440793 RMSJCCSNICVIFD-IMWZJCIKSA-N 499.467 6.670 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1 106119975 PEMHPOBMCQOAAO-UHFFFAOYSA-N 492.000 5.565 0 40 JKAB O=C1S/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1Cc1ccc(Cl)cc1 106687330 SAFBRHPPWFYCNL-GRSHGNNSSA-N 464.757 7.143 0 40 JKAB Cc1ccc(NCc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1Cl 106982402 XJDAZBZSNOBVPC-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 138532118 JWUKXXGRVLZHDC-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C(=O)N1Cc1ccccc1 214049994 QKGILYMQFZDCEB-YZSQISJMSA-N 451.547 6.655 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 223088183 QTSLWBBRQNKIIB-SJORKVTESA-N 451.007 5.044 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 223146040 HXRSBEXRQYUONN-QGZVFWFLSA-N 467.462 5.809 0 40 JKAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc3ccccc3c2)s1)c1ccc(Cl)cc1Cl 223197945 GSVLDCDAGVQMCW-UHFFFAOYSA-N 479.370 5.051 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223266430 QTETYEXTHDVIPG-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(Cl)cccc1Cl 223269847 MQBBWBAPIWUUKI-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 223315747 HGSMCCWKMNSBIG-HXUWFJFHSA-N 467.462 5.808 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 223329610 PFARDSOKGNMOFG-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)ccc1C 223467333 VMNYOROSQSWECR-NAKRPHOHSA-N 486.656 5.545 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223618093 RYCVZCOWUPSIEI-XMMPIXPASA-N 468.638 5.094 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223788153 RSVGQLFALJNNPF-KAYWLYCHSA-N 483.641 5.519 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 223919833 BFYSDGQFJMYPID-LBPRGKRZSA-N 462.204 5.396 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224029316 BBJJHKGICGBMKW-CLJLJLNGSA-N 485.565 5.646 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224034679 CCXPYZNOLTXHNN-QHCPKHFHSA-N 495.516 5.993 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3C)cc2Cl)C1 224136606 JWKGSRHJZZLOFR-MSFWWKAZSA-N 480.081 5.733 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224151797 COYZOMCDVGYUJB-QHCPKHFHSA-N 493.500 6.093 0 40 JKAB Cc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c1 224171696 KAKUMLPYKGPSRR-HXUWFJFHSA-N 461.071 5.710 0 40 JKAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1cc(C)cc(C)c1C 224275138 QAPFWJPFUVBUDI-UHFFFAOYSA-N 463.574 5.189 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 224326924 MFLAGQDQKAWMOQ-RUZDIDTESA-N 487.109 6.056 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 224337734 FLKUGXCIVUEENK-SFHVURJKSA-N 465.421 5.342 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224343959 PLWFKIBBFYIFOO-SFHVURJKSA-N 463.449 5.678 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1Cl 224414939 LMSWCIGNGVVAAZ-DNQXCXABSA-N 463.965 6.620 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Cl 224528809 XGPNQXHINOGKSX-QFIPXVFZSA-N 493.431 5.247 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 224710658 OHJGYVICACNBOC-MUUNZHRXSA-N 493.072 6.169 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)c(OC)c1 224797833 UDTYZCTYZNJGOS-XZOQPEGZSA-N 491.642 5.140 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 224851330 WCVWVKFZWVQMBB-GOSISDBHSA-N 461.433 5.792 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)cc1 224859401 UQYUIOZIVBGAMM-UHFFFAOYSA-N 498.910 5.381 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 224873622 RGWNOEKJTDMJFD-VWLOTQADSA-N 466.984 5.186 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 224958310 GXVUEKFTUDCLRU-VWLOTQADSA-N 464.606 5.083 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225098280 RRDHDLYQDWJDON-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 225298649 ZDEOGTMYDYBBCO-QFIPXVFZSA-N 465.421 5.323 0 40 JKAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225425050 JSMMAPIXIAGXEQ-QFIPXVFZSA-N 481.489 5.603 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)cc(C)c1Cl 225608813 WJPTYXSRVNNSLB-MRXNPFEDSA-N 485.839 5.584 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225612023 JBPYWPVKGPIHRQ-CVDCTZTESA-N 473.057 5.738 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)c1 225624984 WSVIPDWVBDDFDM-LOSJGSFVSA-N 461.635 5.082 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2nnc(SC(C)C)s2)ccc1Cl 225651340 FRJOEYQPJJKXNQ-UHFFFAOYSA-N 483.040 5.054 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 225742538 ZZMKTIJITRDSDG-MBSDFSHPSA-N 495.516 6.339 0 40 JKAB COC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)ccc1OC(C)C 225766595 DUUQKIOIJZMWJU-UHFFFAOYSA-N 464.389 6.408 0 40 JKAB O=c1sc2cc(S(=O)(=O)N[C@@H]3CCCc4ccccc43)ccc2n1Cc1ccccc1Cl 225802988 VVVGITJDZCYSRR-OAQYLSRUSA-N 485.030 5.121 0 40 JKAB FC(F)(F)c1cc(N2Cc3ccccc3C2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225935862 GIQAQGPJZGMZGF-UHFFFAOYSA-N 463.916 5.156 0 40 JKAB Cc1ccc(C(C)C)cc1OCCNc1ncc(C(=O)O)c(CCCN(C)c2ccccc2)n1 257201910 AJPPDNPMDIFZNA-UHFFFAOYSA-N 462.594 5.167 0 40 JKAB CC1(C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)CC2)CCN(C(=O)c2ccccc2)CC1 257265012 LWXOJWHWGXYWKN-HSZRJFAPSA-N 469.629 5.349 0 40 JKAB O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257268784 MNEQZZPMCIQKHS-KRWDZBQOSA-N 465.912 5.733 0 40 JKAB Cc1ccc2oc(C(=O)N3CCCC[C@@H]3C[C@@H](NC(=O)C(C)(C)C)c3ccccn3)c(C)c2c1 257314420 UWWHZYITRBJVAG-NFBKMPQASA-N 461.606 5.733 0 40 JKAB COc1cccc(C(=O)N2CCC(Cc3cccc4cccnc34)CC2)c1OCc1ccccn1 257320010 VUZAJYHXIQHSKM-UHFFFAOYSA-N 467.569 5.312 0 40 JKAB C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(Oc3ccccc3)c1)C[C@]2(C)NC(=O)Cc1ccc(F)cc1 257329585 XKPWBNIMEFUETK-WBXWLNSZSA-N 487.615 7.002 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCc1cccc(Cl)c1 408558144 QELNISRWWYSMBZ-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB COc1ccccc1N(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(C)cc1 408573660 CADOSMCUCUMANO-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB O=C(Nc1ccccc1Cl)C(=O)Nn1c(C(=O)Nc2ccc(F)cc2)cc2cc(Cl)ccc21 408574101 CDDHEELFNUQGDJ-UHFFFAOYSA-N 485.302 5.048 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@@H](C)CCc2ccccc2)cc1NC(=O)c1cccc(Cl)c1 408585057 BIHNHUBFQCCKRK-SFHVURJKSA-N 487.021 5.291 0 40 JKAB C[C@H](Oc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1)C(=O)NC1CCCCC1 408596696 XMVHWLNRVBZBBO-AWEZNQCLSA-N 471.406 5.010 0 40 JKAB CC(C)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1Br 408605754 YRTFVIHUDABCAE-YBFXNURJSA-N 489.391 5.159 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cc(Cl)ccc1Cl 408624424 TVYCBRWWJWTVBR-JZKJUIAGSA-N 472.371 6.417 0 40 JKAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)c1 408635404 AOXGBFXJIUBXCX-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1ccccc1N1C(=O)c2ccc(C(=O)N3[C@H](C(=O)c4ccccc4)[C@@H]3c3ccccc3)cc2C1=O 408675942 CGEQAQSMMVFUPG-MCYRVCNVSA-N 486.527 5.244 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccccc2Br)cc1 408680456 ZCFZTDQIGZGSEO-UHFFFAOYSA-N 463.331 5.589 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)C(=O)[C@H]2C1 408685071 QBBHYKBKCFSPPP-NOZRDPDXSA-N 466.537 5.885 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)C(=O)[C@@H]2C1 408687632 UZOHBGOBBXIRHU-IAGOWNOFSA-N 462.855 5.457 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1C 408696587 AYKSOMLJEHRQHN-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cc(C)ccc3C)nc2-c2ccc(Br)cc2)c(C)c1 408698943 QELZCBKAKLXRLF-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12 408734865 GONFSRMBIJPOCM-LQDNNDEMSA-N 467.874 5.930 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)S2)cc1 408774388 ZXIITBPKHVNUKM-FJWZAKCXSA-N 469.404 6.180 0 40 JKAB Cc1cccc(C2=N/C(=C/c3ccccc3OC(=O)c3sc4ccccc4c3Cl)C(=O)O2)c1 408846104 QQCCZDSEHYVKON-XMHGGMMESA-N 473.937 6.427 0 40 JKAB Cc1c(F)cccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1 409004575 BSGAJRSXVOIYRX-LLVKDONJSA-N 456.326 5.695 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O)Nc1ccc(Br)cc1 409168268 LZYMSBRMJQOPPP-VIZOYTHASA-N 486.174 5.431 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 409189448 GQLMLTDYSGOJCX-HJLOVEEGSA-N 494.330 5.965 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c(Br)c1 409190128 LAFQAKZQOHEUSZ-ODLFYWEKSA-N 474.763 6.912 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1Cc1ccccc1 409206015 GVJHZWLASUEQFY-FYJGNVAPSA-N 497.776 5.774 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C1=O 409239951 OUKBGDWFTUJAHV-LZYBPNLTSA-N 460.144 5.792 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cc(C)cc(C)c4)C3=O)o2)cc1 409362337 UXTQYIIHZCVSDB-LPYMAVHISA-N 490.537 5.025 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2cc(Cl)ccc2Cl)cc1OC 409368595 DFTRHVGUYSVEPR-UHFFFAOYSA-N 466.102 5.258 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc3ncccc3c1)c1cn(CC(C)C)c3cccc(c13)N2 524731482 ZNQFFCBRLUHLGV-VWLOTQADSA-N 450.542 5.046 0 40 JKAB biogenic CC(C)c1ccc(-c2oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3c2CC(=O)O)cc1 524732028 ULCUQGRTOHDJHK-UHFFFAOYSA-N 454.478 6.329 0 40 JKAB biogenic O=S(=O)(c1ccc(F)cc1)n1nc(Nc2ccccc2Cl)cc1Nc1ccccc1Cl 575442821 CYCKKRQVJIWHKZ-UHFFFAOYSA-N 477.348 6.053 0 40 JKAB Cc1c(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4ccc(F)cc4)C[C@H]3C(C)C)c2)cnn1C 585292385 INRFEHOBWGHKHR-DDZLNHKNSA-N 465.569 5.403 0 40 JKAB Cc1nn(C)c(C)c1CCC(=O)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643569013 JEZFMEBUOXGCDQ-UHFFFAOYSA-N 486.704 6.359 0 40 JKAB CCCn1c(SCc2nc(-c3ccc(F)c(Br)c3)no2)nc2ccc(F)cc2c1=O 669560142 XTOHJNHOFKTRJB-UHFFFAOYSA-N 493.333 5.190 0 40 JKAB CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc2cnc(-n3ccc4ccncc43)cc12 725328035 KXGXHCGLERLZFP-UHFFFAOYSA-N 460.534 6.250 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2ccccc2)cc1 648583 CIGPROWIKAIMIA-UHFFFAOYSA-N 471.586 5.121 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)Nc1cccc2ccccc12 651082 NHAHVWWCMCYWJJ-UHFFFAOYSA-N 466.566 5.583 0 40 JKAB COc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1 719718 AHGUDNDPKBJCLM-UHFFFAOYSA-N 481.990 5.246 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccco3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 907834 PEDUSOXKCZXEPW-UHFFFAOYSA-N 451.979 5.791 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)S(=O)(=O)c2ccc(C)c(Cl)c2)cc1 913978 SYEMWOPAFBAOSD-UHFFFAOYSA-N 497.016 5.198 0 40 JKAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1S[C@H](C)C(=O)Nc1cccc(Cl)c1 917304 VEPMRLVCIOLXHW-CQSZACIVSA-N 464.422 5.645 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 1339781 GBPAWYBKDCWVBK-UHFFFAOYSA-N 474.586 5.106 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)c(C)c1 1340081 YDYUJKGQNWGYDJ-UHFFFAOYSA-N 478.647 5.207 0 40 JKAB Clc1ccc(CSc2ncc(Br)c(Nc3cc(Cl)ccc3Cl)n2)cc1 1679766 YTWGSSCLTBECDV-UHFFFAOYSA-N 475.626 7.235 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cc2ccccc2o1 1895335 OIHMZKQGELPKCQ-UHFFFAOYSA-N 470.344 6.353 0 40 JKAB CCCCc1ccc(-c2csc(NC(=O)c3ccc(-c4ccccc4)cc3)c2C(=O)OCCC)cc1 2105452 ANVVAOMXPAWMIO-UHFFFAOYSA-N 497.660 8.244 0 40 JKAB CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)c1csc2c1CCCC2 2108015 UTVRHMIWPLAMQU-UHFFFAOYSA-N 461.608 6.938 0 40 JKAB CCCSc1nc2c(c(=O)n1Cc1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2 2181968 NORWMYQEUDTJFG-UHFFFAOYSA-N 460.643 6.227 0 40 JKAB Clc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Br)cc2)N2N=CNC2=N3)cc1 2253450 QKRPAHWRLIRECK-GOTSBHOMSA-N 491.776 5.907 0 40 JKAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)C(c4ccccc4)c4ccccc4)cc3n2)cc1 2316321 POGPRCARSBCNQF-UHFFFAOYSA-N 462.553 5.898 0 40 JKAB Cc1ccnc(SCC(=O)N2c3cc(C)c(C)cc3-c3c(ssc3=S)C2(C)C)n1 2334492 JAAOYRCYJDDPEN-UHFFFAOYSA-N 459.687 6.295 0 40 JKAB CCCCCCn1c(N)c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc21 2377675 OBFRSFYBHMDGOO-UHFFFAOYSA-N 477.417 5.887 0 40 JKAB Cc1nn(-c2ccc(F)cc2F)c2nc(-c3ccc(Cl)c(Cl)c3Cl)cc(C(F)(F)F)c12 2659444 HUFAXHZKLYJGRY-UHFFFAOYSA-N 492.662 7.653 0 40 JKAB O=C(Nc1ccccc1Cl)c1cc(-c2ccc(-c3ccccc3Cl)o2)nc2ccccc12 2671002 PBWKUWPIAAJLHP-UHFFFAOYSA-N 459.332 7.721 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CC[C@H](C)C2 2754347 AFEJMKGLBRNCFG-SBUREZEXSA-N 465.640 6.522 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cccc(Cl)c4)c3N2)cc1OC 3012369 WADFXUVVZWTAIJ-FXAWDEMLSA-N 494.901 5.144 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1\N=C(c2cccc(I)c2)OC1=O 3050798 VVPFKTQRHBRGHO-UYRXBGFRSA-N 469.278 5.188 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSCSCC(=O)Nc1cc(Cl)ccc1OC 3201548 BZBKRHVPECUGRG-UHFFFAOYSA-N 475.419 5.012 0 40 JKAB O=C(Nc1ccc(Oc2cccc3nc(-c4ccccc4)c(-c4ccccc4)nc23)cc1)C(F)(F)F 3204842 JPCVGYHEYOQIRA-UHFFFAOYSA-N 485.465 7.257 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)nn4c2C(=S)NCc2ccccc2)CCCC3)cc1 3227162 OYUNJILXBLWROJ-UHFFFAOYSA-N 476.649 6.580 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1ncc(Cl)cc1Cl 3261215 DGBPGTBRYATMCY-UHFFFAOYSA-N 486.742 6.053 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)s2)c1C 3326216 VPOGDOQBUKVJNY-UHFFFAOYSA-N 497.045 7.075 0 40 JKAB O=C(Nc1ccc(-c2ccccc2)cc1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 3375437 HAOLAWHMPYLDLH-UHFFFAOYSA-N 468.578 5.747 0 40 JKAB CC[C@H](C)c1ccc(OP(=O)(C[C@H](C)CC(C)(C)C)Oc2ccc([C@@H](C)CC)cc2)cc1 4777475 KGXPQRURDKBFNI-VJBWXMMDSA-N 458.623 9.437 0 40 JKAB CC(C)(C)OC(=O)NCCCCCC(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 5224829 HIMWFUBUBMZYNW-UHFFFAOYSA-N 467.518 5.576 0 40 JKAB biogenic O=C(CSc1nnc(-c2cccc3ccccc23)n1-c1ccccc1)Nc1ccc(F)cc1 6474683 DSPDNYRMWXCMGN-UHFFFAOYSA-N 454.530 5.957 0 40 JKAB CN(C)CCCN(C(=O)c1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2)cs1 6878633 XFGARJBBYLXFBC-UHFFFAOYSA-N 478.843 5.825 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OC)c(C(C)(C)C)oc3c3ccccc23)cc1 8439298 KANMOHNHGQBDJX-UHFFFAOYSA-N 481.570 5.870 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3OC)CC2=O)cc1 8606593 QVPLPGPXQSZGHT-FQEVSTJZSA-N 471.557 5.043 0 40 JKAB CC(C)c1ccc(Cc2cnc(NC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)s2)cc1 8612634 UPCNQGXWKPQGFC-SANMLTNESA-N 482.605 6.564 0 40 JKAB aggregator COc1ccc(-c2nnc([C@@H](C)Sc3ncc(-c4ccc(Br)cc4)[nH]3)o2)cc1 8720201 PQPDSXQXGSMZST-GFCCVEGCSA-N 457.353 5.751 0 40 JKAB Cc1c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cccc1-c1nc2ncccc2o1 8756460 WSCUVDUOJUCWIP-UHFFFAOYSA-N 464.550 5.992 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccc(Cl)cc1Cl 8854733 KICPORRQFJQGQW-UHFFFAOYSA-N 496.575 7.470 0 40 JKAB COc1cc(/C=C/C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)ccc1OCc1c(Cl)cccc1Cl 8871251 VATUKPQJUNZBET-SIMBLGBZSA-N 490.427 5.748 0 40 JKAB biogenic O=C(Nc1ccccc1-c1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9203413 MINJMRDRSJVRKP-UHFFFAOYSA-N 454.979 5.046 0 40 JKAB CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccc(OC(C)C)cc1 9210054 ZGADBUNJQBBMSO-UHFFFAOYSA-N 477.630 5.646 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c(C(=O)O)c1OC 9215780 HPKHBHSSRDMCPQ-CYFREDJKSA-N 464.905 5.298 0 40 JKAB O=C1N[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 9235024 LCFQAVXMORLZAL-LVCYWYKZSA-N 499.272 5.357 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9236945 PYKMPKQNGHZVBZ-VQTJNVASSA-N 492.402 5.105 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1C 9469359 GAFHQNRAGPNRAT-KRWDZBQOSA-N 479.581 5.069 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4OC[C@@H]3c3ccccc3)o2)cc1 9647322 SKLAVOMYHPIGJA-OAQYLSRUSA-N 459.527 5.004 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N(C)c2ccccc2)n1-c1ccc(Cl)cc1 9724900 OKWTUIBACOUVFN-UHFFFAOYSA-N 464.978 5.351 0 40 JKAB C[C@H](Sc1nnc(-c2cccnc2)o1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9794835 NLNPULUSKWBRLZ-LIRRHRJNSA-N 479.949 5.237 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1ccncc1 9968299 HMODGIXMXNQVFS-UHFFFAOYSA-N 495.395 6.287 0 40 JKAB COc1ccc(Oc2cncnc2-c2ccc(OCc3c(Cl)cccc3Cl)cc2O)cc1 11866342 FTKCBCGLDLEQGS-UHFFFAOYSA-N 469.324 6.536 0 40 JKAB biogenic CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1 12137454 WNSXUKZAGXRDAB-XMMPIXPASA-N 452.576 5.006 0 40 JKAB CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(OCCOc2ccccc2)cc1 12137609 SIBZHPRPPXFRTG-UHFFFAOYSA-N 478.614 5.840 0 40 JKAB O=C(Nc1nc(-c2ccccc2Cl)cs1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 12253638 KLAZHQCXVFCZDC-UHFFFAOYSA-N 493.938 5.973 0 40 JKAB Cc1oc(-c2ccccc2)nc1CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 12254395 CBNJQUQYMOIIIW-UHFFFAOYSA-N 463.582 5.648 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 12478368 GYIWDELKOHQSGA-SANMLTNESA-N 458.558 5.628 0 40 JKAB CCCCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(OCC)cc32)cc1 12485075 XLFDCUNAJGCKLW-UHFFFAOYSA-N 492.417 6.461 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)[nH]c2-c2ccc(C)cc2)cc1 12541481 WHXJZUMHLZEUJK-DJVZTSSTSA-N 499.724 7.174 0 40 JKAB C[C@H](NC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C12CC3CC(CC(C3)C1)C2 12565043 AXUWDSCOPQTPLB-CBKZDSQWSA-N 489.641 5.479 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)N[C@H](C)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@H](C)C2 12566334 JFEMLVUKXMCDEG-JVOPRISDSA-N 472.695 5.571 0 40 JKAB O=c1[nH]c(SCc2cn(-c3ccccc3)nc2-c2ccccc2)nc2c1cnn2-c1ccccc1 12586597 PFOMSRYKLXSFIR-UHFFFAOYSA-N 476.565 5.254 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1nc(-c2ccccc2)cs1 12592925 RSJCAOPNKZTEMK-AWEZNQCLSA-N 467.645 5.508 0 40 JKAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)s1 12593220 UCVQBUNEUQOGAF-UHFFFAOYSA-N 475.039 5.386 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 12604213 LASUFLCSZNEZQW-LRQRDZAKSA-N 478.511 6.005 0 40 JKAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 12660548 RUGSZALTZPZDGP-HXOBKFHXSA-N 488.584 5.036 0 40 JKAB biogenic CC(C)n1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2cc(Cl)ccc2c1=O 12768662 RNEIPUGFGOMROU-KRWDZBQOSA-N 478.017 6.417 0 40 JKAB Cc1ccc(C2=NCC(=O)N(CC(=O)Nc3c(C)cccc3C)c3sc4c(c32)CCCC4)cc1 12834004 SUXXMLVXTJPLND-UHFFFAOYSA-N 471.626 5.375 0 40 JKAB COc1cc(Cl)c(NC(=O)[C@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)cc1OC 12937943 FGGZJOVFWDGMLW-INIZCTEOSA-N 482.964 5.010 0 40 JKAB Cc1cc(Br)c(NC(=O)CN(C)[C@@H](C)c2nc3ccccc3s2)c(Br)c1 12986189 XQOVQTZWYBAGFL-LBPRGKRZSA-N 497.256 5.761 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2ccccc2c(=O)n1-c1ccccc1 13098601 LTOGSVQGYFGWLG-FOCLMDBBSA-N 487.390 6.416 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2cccs2)cc1 13497202 OZIPOESLNBAGTP-SANMLTNESA-N 476.642 5.632 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O 13498718 FXRGUBOPBFQDNH-HSZRJFAPSA-N 494.665 5.129 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500980 SQSIHRYRAASVTK-HHHXNRCGSA-N 498.675 5.914 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(C)cc2)C(=O)c2ccccn2)c1 13502249 BAYDICZUFIKPRE-HHHXNRCGSA-N 471.601 5.231 0 40 JKAB CSc1nc(SCC(=O)NCc2ccccc2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 13556739 FTGKCXHDVLOGNS-UHFFFAOYSA-N 494.711 5.982 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2ccc(F)cc2)cc1 13674973 RQNFLMIYNCYHHB-LJQANCHMSA-N 498.620 5.205 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccc(C(C)(C)C)cc1 13805220 QGRLFFPSJXXSAR-UHFFFAOYSA-N 454.596 5.011 0 40 JKAB CCCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)n(C)c2ccccc12 13945667 IFWRUVJNMUELEG-LJAQVGFWSA-N 465.597 5.615 0 40 JKAB O=C(Nc1nc2c(ccc3ccccc32)s1)c1oc2ccccc2c1CSc1ncn[nH]1 14250428 VAMYUMQKWCMIIG-UHFFFAOYSA-N 457.540 5.858 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1 14269872 NVWSICFCDXXSTH-UHFFFAOYSA-N 470.381 6.491 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccc(Cl)cc3)nc2C(=O)Nc2cccnc2)cc1 15835397 ANJVYAWVIBRIKB-UHFFFAOYSA-N 479.030 6.529 0 40 JKAB Cc1ccc(NC(=O)Cn2c([C@H](Cc3ccccc3)NC(=O)c3ccccc3)nc3ccccc32)cc1 15912070 JSZLOHGYGJDDHP-MHZLTWQESA-N 488.591 5.697 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(-c4ccc(Br)c(Cl)c4)o3)S2)cc1 16161915 AWJZJSKVBKXIHT-ZRELAVNMSA-N 489.822 6.525 0 40 JKAB Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)OC(c3ccccc3)c3ccccc3)c1)C2=O 16266120 SPCDBHDVSWRGHR-UHFFFAOYSA-N 498.538 6.290 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)COc1ccc(Br)cc1 16284355 KKVNRYNQVHZPTD-UHFFFAOYSA-N 487.357 5.662 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1 16346740 WTIQZEPRMXXAHX-SDNWHVSQSA-N 484.943 6.303 0 40 JKAB Clc1ccc2c(c1)C[C@@H](N1CCN(Cc3ccccc3)CC1)c1cccc(Cl)c1S2 19369497 NRQUMGJPAWYFEI-HSZRJFAPSA-N 455.454 6.560 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2cccc(Cl)c2)cc1 19856048 KTTTWPGSDFBPGD-UHFFFAOYSA-N 487.021 5.614 0 40 JKAB Cc1ccc(C(=O)N(C)Cc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 20039278 RHKIHFUBMNFFRD-UHFFFAOYSA-N 456.995 5.338 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(=O)(=O)N(C)C)c1 20244867 BYKJWIFPOVDHCB-UHFFFAOYSA-N 488.009 5.001 0 40 JKAB CCCC[C@@](CC)(CCCNC(=O)c1c(F)cccc1F)CNC(=O)c1c(F)cccc1F 20582148 VZZPEOFWZBOLFR-VWLOTQADSA-N 466.519 5.770 0 40 JKAB Cc1c(-c2nsc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)nnn1-c1cccc(Cl)c1 20848541 LIIQWXBPOKQNPZ-UHFFFAOYSA-N 452.971 5.297 0 40 JKAB CCOc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC 20868225 VVUJTAIDWAQJJV-HHHXNRCGSA-N 487.556 5.535 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nnc2-c2ccncc2)cc1C 21464604 UHAMBJSOMDIYKQ-UHFFFAOYSA-N 457.603 5.480 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1 21548916 GSIHNWXQXINMPT-QGZVFWFLSA-N 476.989 5.910 0 40 JKAB Cc1ccc(-c2noc(-c3cn(CC(=O)Nc4ccc(Cl)cc4)c4nc(C)ccc4c3=O)n2)cc1 21655269 IJLZOOHUFDMCFN-UHFFFAOYSA-N 485.931 5.022 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N3CCN(C/C=C/c4ccccc4)CC3)ccc21 22038163 FLJVZEXGAKUWHY-JYLQPTBZSA-N 466.629 5.472 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2C)cc1 22409579 NWJDQJSGOZHUMU-UHFFFAOYSA-N 463.006 6.125 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 22430462 DKHGHWAOFJMNPY-UHFFFAOYSA-N 468.644 5.558 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NS(=O)(=O)Cc3ccc(Br)cc3)c2)cc1 22510610 YGXDGKWJRFEEBU-UHFFFAOYSA-N 486.431 5.920 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1 22532363 CNEWLRHSQHLUFG-UHFFFAOYSA-N 451.551 6.392 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)cc1Cl 22579939 CBTBBLFBQANVKO-UHFFFAOYSA-N 468.003 6.066 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(Cc2c(C)nn(C)c2C)cc1 22713526 YCQQBPBLQMWXLO-UHFFFAOYSA-N 477.417 5.070 0 40 JKAB CCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc(C(=O)OCC)cc2)cc1 22743677 BIZMLFHBETXSNF-UHFFFAOYSA-N 486.395 6.806 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)COc2c(C)cc(C)cc2Br)cc1 22757694 PMMASZHVMJEDKW-UHFFFAOYSA-N 497.389 5.250 0 40 JKAB FC(F)(F)c1nc(N2CCN(Cc3csc(-c4ccsc4)n3)CC2)c2ccccc2n1 25005837 QBGOKTDBQSYKAA-UHFFFAOYSA-N 461.538 5.156 0 40 JKAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CCCC[C@@H]12 25184820 DFQKDNHRHDLHSE-IFMALSPDSA-N 458.787 5.427 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)Nc1cccc(C(F)(F)F)c1 25337321 PLPQTRDGMGFNNG-BMJUYKDLSA-N 482.269 8.870 0 40 JKAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)Nc3ccccc3-c3ccccc3)C2=O)cc1C 25636979 ANFQEKYKPCHEKQ-HKBQPEDESA-N 489.575 5.405 0 40 JKAB COc1ccc(CN(C(=O)CSc2nccc(C(F)(F)F)n2)[C@H](C)Cc2cccs2)cc1 26339810 GGBYCAWFJYLTAH-OAHLLOKOSA-N 481.565 5.318 0 40 JKAB O=C(c1ccccc1)N(Cc1ccc(-c2cc(Cl)ccc2Cl)o1)[C@@H]1CCS(=O)(=O)C1 27662898 DVIPQDOIUSWNLP-QGZVFWFLSA-N 464.370 5.083 0 40 JKAB CC1(C)O[C@@H]2O[C@H]([C@H](COCc3ccccc3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1 32106934 RNPMTPOOMRPILB-CEVYIAARSA-N 490.596 5.250 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)N1CCC([C@@H](O)c2ccccc2)CC1 32803172 LPLRKWLZFWHWDW-QSRYBZNWSA-N 464.009 5.187 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 33656182 UOCPEYAAYOJILM-PAHOUZJPSA-N 486.930 5.041 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc2Cl)c1 33706107 BOAQOHSYLDHPJK-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2ccc(OC)cc2)cc1 34695933 WOOQQHHYEBPOJH-UHFFFAOYSA-N 486.597 5.023 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)C(C)(C)C)[C@@H](c3ccc(Cl)cc3)[C@H]2C1 35263267 WXORPCWWSIKEDX-BGASUOSISA-N 455.429 7.409 0 40 JKAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)[C@H]2CSCN21 35374707 YCDBGHICHCSZPN-PSELDJGJSA-N 491.012 5.167 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](CC(C)C)c3ccccc3)cc2)cc1 44901327 NGVCOFYIVBDWLW-VWLOTQADSA-N 482.671 5.751 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(C)c(C)c3)nccn2n1 46005359 OVEZHOMFYJGBEW-UHFFFAOYSA-N 460.603 5.923 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c1 57487544 MVNHTTQYQBQYNO-UHFFFAOYSA-N 457.577 5.039 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3Br)cc2s1)c1ccc(O)cc1 59417593 QWNFBHINEDZAPH-UHFFFAOYSA-N 499.411 5.992 0 40 JKAB Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1 72230066 RYWOMSIWCNUCTL-NRFANRHFSA-N 450.749 6.054 0 40 JKAB Cc1c(C(=O)N2CCC(Nc3ccccc3Cl)CC2)sc2nc(Cc3ccccc3)[nH]c(=O)c12 84066567 JMVNKDUWMQWIQD-UHFFFAOYSA-N 493.032 5.254 0 40 JKAB C[C@]1(O)CC(=O)[C@@H](C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1ccccc1 100637249 DOMKDVRQFVLOLZ-VNAWGFGGSA-N 491.381 5.255 0 40 JKAB Brc1ccc(C2=C[C@H](c3ccc(Br)cc3)n3c(nc4ccccc43)N2)cc1 101070061 AXJBSQHWIMNUOT-OAQYLSRUSA-N 481.191 6.617 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)c3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)c3)cc2)cc1 102077105 YYYRFYDDMGZMLN-PYFBZWTESA-N 490.559 5.597 0 40 JKAB CCOc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=S)Nc2ccccc2)cc1 103893491 USENRTCOTYBRBB-NDEPHWFRSA-N 497.664 7.748 0 40 JKAB COc1cc(OC)c2nc(NC(=S)NC(=O)c3ccc(-c4ccc(C)c(C)c4)o3)sc2c1 107939684 GRMJOEUDZDGWKQ-UHFFFAOYSA-N 467.572 5.317 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1c(F)cc(F)cc1F)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 169527688 HRDAQGIVPWWFEX-CWGXUGAXSA-N 457.451 5.527 0 40 JKAB CCCOc1ccc(NC(=O)CC(C)(C)CC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 199410941 NDQRMEIEPXQDPR-ZBBKGZSWSA-N 454.655 5.941 0 40 JKAB Cc1ccc(NC(=O)/C(=C/c2cccnc2Cl)C(=O)Nc2ccccc2)c(Br)c1 215741594 OQMYKOIDGQABNO-GHRIWEEISA-N 470.754 5.467 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 222739831 WSHXSZMZKVKOGU-DEOSSOPVSA-N 499.438 5.375 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 222804594 QABJGDPFAGFIEJ-QFIPXVFZSA-N 497.488 5.567 0 40 JKAB COCc1nn2c(ncc3c(=O)n([C@H]4CCC[C@H](C)[C@@H]4C)ccc32)c1-c1ccc(Cl)cc1 223063402 YMBRWFYKKFJGLL-QYWGDWMGSA-N 450.970 5.508 0 40 JKAB CC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223137706 OYAGWSSXSBDPDM-QGZVFWFLSA-N 499.445 5.004 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(C)cc1 223178567 QMAXGWGNRUCAOX-PMACEKPBSA-N 489.454 5.249 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 223192794 XGNSDUQDMODBIB-HNNXBMFYSA-N 471.812 5.359 0 40 JKAB O=C(NCc1ccncc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223363231 WUUFOXCRMHHUBE-NDEPHWFRSA-N 483.999 5.364 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1C 223405047 AUFMRVOQPPYVRP-HSZRJFAPSA-N 478.658 5.808 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 223472718 DKTUUAAQUJMHLL-SUYBVONHSA-N 498.711 6.606 0 40 JKAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 223545873 BDTLUYBPAWWEHV-RUZDIDTESA-N 450.966 5.145 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccccn1 223554330 HCODYDDCVHLEES-XZOQPEGZSA-N 481.408 6.216 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 223584237 GXJPDDXWZWCHHW-FQEVSTJZSA-N 453.385 5.397 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 223635149 YGFXTFAUBGYEJR-VWLOTQADSA-N 499.438 5.457 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223912213 LKCOSUHMNGXGHX-LOSJGSFVSA-N 484.581 5.283 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 224004041 OSTKIWJRBZIOHF-GOSISDBHSA-N 477.432 5.465 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1Cl 224073567 WFYMHDAWPYRIKY-JWQCQUIFSA-N 497.064 5.854 0 40 JKAB CCC(C)(C)c1ccc(OC(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)c(C(C)(C)CC)c1 224137261 MSQVMIPNOPLBIK-UHFFFAOYSA-N 483.656 8.296 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccc(C(C)(C)C)cc1 224184543 AYVXDSXIUCOTMI-UHFFFAOYSA-N 493.647 7.414 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)c1 224221483 XRPOWGNGYJWHIF-RPBOFIJWSA-N 468.582 5.144 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 224342298 RNRQIJLQERXQPY-RUZDIDTESA-N 497.466 6.091 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224413475 HYEQFYHLVWPCHE-GOSISDBHSA-N 479.448 5.685 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224445763 PSKZRLYPWOLYHS-PKTZIBPZSA-N 459.502 5.356 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1c1ccc(Cl)cc1 224458931 CYHZIKYJKZIHNX-GOTSBHOMSA-N 499.854 7.010 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 224673791 ZMVYWVPXPFAUAY-QGZVFWFLSA-N 463.018 5.188 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccc(C)s3)cc2)cc1 224692703 OLGSTQIZKIQPQV-JWQCQUIFSA-N 457.624 6.729 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 224787172 RPSGAIFLDUOPTO-KRWDZBQOSA-N 463.405 5.238 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 224840830 JOTJUTVBPXPXNU-QFIPXVFZSA-N 483.867 6.159 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 224843414 FJTQHKKABVNBIS-NRFANRHFSA-N 485.839 5.605 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)N1CCN(c2cccc(Cl)c2)CC1 224889114 CPYDJKYCDUJQCA-UHFFFAOYSA-N 474.786 5.039 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 224891496 UBOVBMWQKRQQIB-VWLOTQADSA-N 483.439 5.701 0 40 JKAB C[C@@H](CNC(=O)c1ccc(CN(c2ccccc2-c2ccccc2)S(C)(=O)=O)cc1)c1ccccc1 224904464 MNLWVZQVFRSEJA-QHCPKHFHSA-N 498.648 5.853 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224928980 YSOIDYQKGKMBLK-SFHVURJKSA-N 477.432 5.547 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccccc2F)CC1 224963729 NFHMEFOZDXWHTJ-UHFFFAOYSA-N 461.924 5.764 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 225214358 VHCOGDXCBFEABG-DEOSSOPVSA-N 459.005 5.668 0 40 JKAB CC(C)(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1 225366960 DSHXSLGGSPADFJ-LOSJGSFVSA-N 460.647 6.137 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 225431883 FSSRKXFYVNGZJS-SANMLTNESA-N 481.011 5.578 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 225599557 WOPSSFUGWQYVJN-MBSDFSHPSA-N 492.019 5.176 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 225635987 MHNOOYHXUJJZIH-XMMPIXPASA-N 485.411 5.067 0 40 JKAB CCn1cc(-c2cc(C(=O)N3CCCC[C@H]3c3ncc(Cc4ccc(Cl)cc4)o3)on2)cn1 257208882 BNXCEOHXOWJHJV-NRFANRHFSA-N 465.941 5.158 0 40 JKAB O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2Cl)C1)N1CCCCC1 257252540 JVDLDRUXNOHLQO-AREMUKBSSA-N 489.443 5.697 0 40 JKAB O=C(CN1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccc(Oc2ccccc2)cc1 257290123 QBROGYOKUPUYDO-XRKRLSELSA-N 472.585 5.258 0 40 JKAB Cc1nonc1COc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1cccc3ccncc13)C2 257325364 WSQKOYKXDUWKLV-GOTSBHOMSA-N 468.557 5.131 0 40 JKAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc3ccccc23)cc1C 408529694 IZSGEZXEEOATKD-UHFFFAOYSA-N 488.609 5.029 0 40 JKAB CCc1nc(S/C(=C\c2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)O)n[nH]1 408632804 SXRSOMKCGVIEDY-ODLFYWEKSA-N 483.391 5.350 0 40 JKAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)c1 408642670 PJHJGOWZUCNJMJ-QGZVFWFLSA-N 465.347 5.541 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(C)cc3C)cc2)cc1 408645257 JLJKOGLZLBDPOY-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1 408663905 IBJCZCPGOROCRU-QRJOEMBSSA-N 479.573 5.302 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)N(C)C5CCCCC5)cc4)cc3)C(=O)[C@@H]2C1 408675984 CHAUXSJIJZNEIS-CLJLJLNGSA-N 499.611 5.189 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)[C@]4(C)C[C@H]5C=C[C@H]4C5)cc3)s2)cc1 408710446 CJHIRIKEEDZAOB-NNSISHGFSA-N 460.559 5.007 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)c1 408921564 IVDZOIXPFRODTO-WUXMJOGZSA-N 475.397 6.063 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CSc2ccccc2)cc1 408923087 FHCPMNUFNSKLST-UHFFFAOYSA-N 462.467 6.949 0 40 JKAB O=C1N[C@H](c2cccc(OCc3ccccc3Cl)c2)Nc2c1sc(=S)n2-c1ccccc1 408974579 BOGNNKQMWPYYQF-OAQYLSRUSA-N 480.014 6.355 0 40 JKAB C[C@H](NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 409060214 ZTLFWCZDKHWIPM-KRWDZBQOSA-N 477.413 5.062 0 40 JKAB CCOc1ccccc1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409062448 VCZRIARNJKIZOV-UHFFFAOYSA-N 493.412 5.222 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)c(C)c2)c1 409103638 ASTPLXAKLIQVAJ-UHFFFAOYSA-N 458.587 5.214 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Br)cc(Br)c2OC)c2ccccc21 409113213 AARFUXFNUZPTCK-GDNBJRDFSA-N 451.158 5.517 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)ccc1OCc1ccc(Cl)cc1Cl 409113944 OWHOXWVAKHKTMK-QRVIBDJDSA-N 496.434 7.514 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(C)c3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409115338 MAUBQQHOGFWZCB-UHFFFAOYSA-N 491.682 6.310 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 409118965 RKQSWZGMKUUTCK-DEOSSOPVSA-N 481.415 5.518 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409130134 KLAYVSJKHBRZRP-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409130590 WPIBTLFXVOTURV-RGVLZGJSSA-N 482.385 5.654 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2)N(Cc1ccccc1)Cc1ccccc1 409135765 SGFWPHLUJAZQKQ-ARXDYHGESA-N 498.670 7.826 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C2=O)cc1C 409152553 FUKWECIFHIGBOT-OYKKKHCWSA-N 490.556 5.697 0 40 JKAB CC[C@H](OC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1)C(=O)c1ccccc1 409179271 QTZZITBDMQFGHC-NRFANRHFSA-N 482.319 5.612 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)O[C@H](C)CC)C1=O 409202348 RWPSWDIUIKKCCX-AFQNMMGKSA-N 497.657 5.931 0 40 JKAB C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409262774 JZSKBBKXNIPVMS-HNNXBMFYSA-N 479.385 5.579 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2c(F)cccc2F)cc1 409267845 PGSKWJBUNILPBF-UHFFFAOYSA-N 492.547 5.921 0 40 JKAB Cc1ccc(NC(=O)COc2c(Cl)cc(CNc3cccc(Cl)c3C)cc2Cl)cc1Cl 409269367 HZUGCAXWNTUBTI-UHFFFAOYSA-N 498.237 7.547 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)C2=O)CC1 409350867 SMNNYRVPUKKYJI-YBFXNURJSA-N 479.385 5.548 0 40 JKAB O=C(CSc1nc2ccccc2c2nc(-c3ccsc3)nn12)NCc1ccc(Cl)cc1 585157948 UNGYBSFBWBSOGR-UHFFFAOYSA-N 465.991 5.068 0 40 JKAB CCCCc1ccc2c(c1)[C@H]1O[C@@H](COc3ccccc3Cl)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264532 GKLDOJOEBOEBQP-CVKIWWORSA-N 458.982 6.080 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)CCc3ccc(Cl)cc3)CC2)C1 643570626 LGCWHMDWRDZWEN-UHFFFAOYSA-N 469.069 5.619 0 40 JKAB Cc1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)c1C 643578878 KGTHFHONGCMPJN-UHFFFAOYSA-N 476.705 6.289 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccc(Cl)cn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581790 ADFKFYNETZVAMY-NOZRDPDXSA-N 484.040 5.604 0 40 JKAB Cc1c(-c2csc(Nc3cccc(F)c3)n2)sc2[nH]c(=O)n(-c3ccccc3)c(=O)c12 1775977956 MFDGEESJVPYGEU-UHFFFAOYSA-N 450.520 5.055 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)CCC3CCCC3)CC2)C(=O)N1 2037949625 HEUJMSNLSKBTKW-MHZLTWQESA-N 496.736 6.292 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(C)cc1 650877 WTAFLCHMOAKFMZ-UHFFFAOYSA-N 458.587 5.545 0 40 JKAB NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1cccc(COc2ccc(Cl)cc2)c1 650991 KQCMCMNUAYUIHC-UHFFFAOYSA-N 476.985 5.923 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 673903 DRNSCHAKJPOVBN-JSGCOSHPSA-N 475.323 6.472 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](c1ccc(Cl)cc1)N1C(=O)C[C@@H]1c1ccc(OC(C)C)cc1 720311 QNDYEGZWDQXLBA-SQHAQQRYSA-N 477.004 6.397 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 829804 KSVZMGXEXZZNKI-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCOc1cc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c(OCC)cc1NC(=O)CC(C)C 881470 XHCAXPSDIMODLD-UHFFFAOYSA-N 499.011 5.868 0 40 JKAB C[C@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5cccc6ccccc56)nnc4c23)C1 929552 VBZWPWFKBSXZMC-AWEZNQCLSA-N 459.600 5.348 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccco3)cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1 930738 PJJGXXQUBBWFJP-UHFFFAOYSA-N 469.928 5.919 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC 1013080 XKEKBUGNZGDHGY-NEIHUHTASA-N 468.575 5.164 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccnc1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1 1330004 AGLCKMAACJPDBH-NDEPHWFRSA-N 484.575 5.468 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)c3ccc(OC)c(OC)c3)cc2c1 1359351 AXPHUDRHJXWILV-UHFFFAOYSA-N 490.987 5.604 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2cccc(F)c2)cc1 1365143 DNCFMSFTAUYWJQ-XMMPIXPASA-N 495.620 5.745 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c(Cc2ccc(OC)cc2)nc2ccccc21)[C@@H](C)COC 1452859 SPEQYCWCJFQSDZ-QFIPXVFZSA-N 485.628 5.575 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1)c1ccc(F)cc1 1771731 XEPDIBBPJFGDLI-UHFFFAOYSA-N 452.437 6.611 0 40 JKAB OCc1cc(Br)cc(Br)c1OCc1ccc(Br)cc1 2093731 PCWJCMVZQGIART-UHFFFAOYSA-N 450.952 5.045 0 40 JKAB CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc3ccccc23)C1=O 2097898 NECZDMSIDMYKAZ-WNJJXGMVSA-N 465.597 5.586 0 40 JKAB biogenic O=C(CSc1nnc(SCC(=O)Nc2ccc(Cl)cc2)s1)Nc1ccc(Cl)cc1 2171485 CAADZXPPXDWQSZ-UHFFFAOYSA-N 485.443 5.307 0 40 JKAB O=C1c2ccccc2N[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1CCc1ccccc1 2190411 IQFCKNQIFUWYKB-PMERELPUSA-N 493.994 5.850 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@H]1c1ccccc1F 2257807 RFABZZIFJGPCDM-GOTSBHOMSA-N 460.509 5.838 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)no1 2365363 DIVSZWDOBNPRHY-GOSISDBHSA-N 471.694 5.255 0 40 JKAB CCOc1ccccc1Oc1coc2cc(OCc3ccc(Br)cc3)ccc2c1=O 2413161 IZJPAVYJEYCBMZ-UHFFFAOYSA-N 467.315 6.326 0 40 JKAB biogenic Cc1ccc([C@@H](Nc2ccccc2)[P@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc1 2445695 XNIMCLRSIKFWHF-QVWWMRLHSA-N 450.563 6.838 0 40 JKAB COc1ccc(-n2c(SCCCC(=O)c3ccccc3)nnc2-c2ccccc2)cc1OC 2618626 KBTJTJJTUAGOTR-UHFFFAOYSA-N 459.571 5.707 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4)n(C4CCCC4)c(=O)c23)C1 2629756 HSTKPIDHVPNPNT-AWEZNQCLSA-N 488.078 6.082 0 40 JKAB C[C@H](OC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)C(=O)c1ccc(C(C)(C)C)cc1 2637746 FERHZOKQUUUQMJ-WLXKGNRNSA-N 464.964 7.132 0 40 JKAB Cc1ccc(-n2c(SCCS(=O)(=O)c3ccc(Cl)cc3)nnc2-c2ccccc2)cc1C 2651836 FQCRHHRPHXTQIZ-UHFFFAOYSA-N 484.046 5.771 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COc1cc(C)ccc1Cl)CC2 2654385 MVPZCTXXLZEBAC-SANMLTNESA-N 451.950 5.219 0 40 JKAB COc1ccccc1N[C@@H](NC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 2678490 CAVYSPUIATUHGM-RJIBLYRGSA-N 460.616 5.511 0 40 JKAB CCCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CC[C@H](C)C2 2742864 XIZLUIOEJPDATN-INIZCTEOSA-N 461.583 6.316 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3ccc(C(C)(C)C)cc3)c2c1C 3296901 NRRXYAKSVLKVGE-UHFFFAOYSA-N 491.682 7.510 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)Nc1ccc(SC(F)F)cc1 3315682 IXVRFWZVJDXFRP-CQSZACIVSA-N 482.603 5.231 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1Nc1nc2ccccc2nc1Nc1ccc(C)c(C)c1 3339876 GBGZHIOOTLHIKG-UHFFFAOYSA-N 494.620 7.639 0 40 JKAB O=C(COC(=O)Cc1cccc2ccccc12)Nc1ccccc1Sc1ccc(Cl)cc1 3373419 DZHHRQJJWYOJIX-UHFFFAOYSA-N 461.970 6.369 0 40 JKAB O=C(OCCOc1ccc(Br)cc1)c1ccccc1C(=O)c1ccc(Cl)cc1 3429266 IWFRRVOWSWUWEZ-UHFFFAOYSA-N 459.723 5.569 0 40 JKAB Cc1cccc([C@@]2(C)CC(C)(C)N(C(=O)COc3nc4ccccc4s3)c3ccccc32)c1 4181399 DIZKJSVUVDQJLI-MUUNZHRXSA-N 456.611 6.505 0 40 JKAB CCc1ccc(NC(=S)N(Cc2ccc(OC)cc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 6134886 SGGIPJBQZUIMIC-UHFFFAOYSA-N 471.626 5.807 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc12)Nc1ccc(Cl)cc1C(F)(F)F 6191262 OXUVNRBBUPGMFT-UHFFFAOYSA-N 485.849 5.765 0 40 JKAB Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCCc4ccccc43)c(=O)[nH]c2c1C 6441958 QJIPZHRSLVCGKN-AREMUKBSSA-N 468.605 5.179 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2c3c4n(c(=O)c2-c2ccccc2)-c2ccccc2[C@@]4(C)CCC3)cc1 8384797 MVTXOPFRXYWECY-GDLZYMKVSA-N 483.589 5.536 0 40 JKAB C[C@@H](NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(-c2ccccc2)cc1 8621574 ZMSIKJIWBGIAMT-JOCHJYFZSA-N 489.575 5.026 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2cccc(OC)c2)cc1 8715780 XFCLOCCUKLBZOJ-AREMUKBSSA-N 467.525 5.320 0 40 JKAB O=C(CSc1nnc(C2CC2)n1C1CC1)c1ccc(-c2ccc(Br)cc2)cc1 8752470 QKZJZDSCJXJXEY-UHFFFAOYSA-N 454.393 5.895 0 40 JKAB COc1ccc(C(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CC/C4=C/c2ccco2)cc1 8767089 QXXWUXJHWZFTRJ-PEZBUJJGSA-N 468.534 6.458 0 40 JKAB CC(C)(C)c1cc(Br)cc(Cc2cc(Br)cc(C(C)(C)C)c2O)c1O 8781099 AJAWEDXZUVIGPS-UHFFFAOYSA-N 470.245 6.809 0 40 JKAB O=C(Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1)c1ccc(Cl)cc1 8830922 FUPGXDRHFJMQIS-UHFFFAOYSA-N 494.041 6.274 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cccc5c(Cl)cccc45)cc3)nc2c1 8831951 JVNXGWFVRBIHQA-QGZVFWFLSA-N 454.957 8.067 0 40 JKAB CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)c1 8901925 JHUBDYRLOGCIPT-UHFFFAOYSA-N 477.992 5.342 0 40 JKAB CCOc1ccc(-c2cc(OC)c3c(C)oc(C)c3/c(=N/c3ccc(Nc4ccccc4)cc3)c2)cc1 8918581 PULISYDZMFHFRX-RIHQVDFKSA-N 490.603 8.100 0 40 JKAB biogenic COc1cccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccc(Br)cc32)c1 8927750 QPKIHIBHUVRIGT-SANMLTNESA-N 494.385 5.082 0 40 JKAB Cc1ccc(CSc2nc(-c3cccc(Cl)c3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116351 UIBCOOQVQPYEDN-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)c4c(-c5ccccc5)noc4C)s3)CC2=O)cc1Cl 9198505 VSNWOFAPGDQFNI-INIZCTEOSA-N 493.976 5.236 0 40 JKAB O=C(CSc1nncn1-c1cccc(Cl)c1)N[C@@H](c1ccc(F)cc1)c1cccs1 9209125 AEGNFKSVUPOHOA-FQEVSTJZSA-N 458.971 5.119 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC(C)C)cc2)cc1 9216551 IIWIQSZPXHXEAZ-AHKZPQOWSA-N 462.977 6.768 0 40 JKAB CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccccc3Oc3ccccc3)sc2c1 9241676 RPNJTEMWMAUUQL-UHFFFAOYSA-N 481.577 6.729 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 9242287 PLPAZVOBIUPMJG-UHFFFAOYSA-N 479.561 5.785 0 40 JKAB Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Cl)cc2Cl)N(c2ccc(F)cc2)C3=O)cc1 9243563 GMWAYUQWUXZHHN-QHCPKHFHSA-N 452.316 6.581 0 40 JKAB COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2ccc(Cl)cc2)c(OC)c1 9250060 DUGPIAAFWTVBDE-UHFFFAOYSA-N 485.993 5.352 0 40 JKAB Fc1ccc(Br)cc1-c1nc2ccc(Cl)cn2c1Nc1ccc2c(c1)OCCO2 9289136 YDAYMGAMBXRDJW-UHFFFAOYSA-N 474.717 6.071 0 40 JKAB CSc1nc(N2CCCC[C@@H]2C)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 9309342 HUQUPUQOQNVNGY-HNNXBMFYSA-N 470.708 6.390 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 9345447 DWNYDRVGEOFHSO-DNQXCXABSA-N 488.906 5.070 0 40 JKAB O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9354551 ILLSJZPOUCPWFS-UHFFFAOYSA-N 493.610 5.096 0 40 JKAB O=C(Cn1c(CO)nc2ccccc21)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 9403710 CJOGCCOASYZNSI-HHHXNRCGSA-N 460.537 5.060 0 40 JKAB O=C(c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCCC[C@@H]1c1cccnc1 9411078 QUPRROQJISWPRR-YQVWRLOYSA-N 461.513 5.367 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)Nc3ccc(C)cc3C)ccc2C)c(OC)c1 9444319 ANMOKGWDIOCWIX-UKTHLTGXSA-N 480.586 5.082 0 40 JKAB CC1(C)Cc2nc(-c3ccccc3)n3c(SCC(=O)Nc4ccc(Cl)cc4)nnc3c2CO1 9462608 NDYMYBBPWQVNOC-UHFFFAOYSA-N 479.993 5.027 0 40 JKAB Cc1cccc(C)c1OCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1 9660183 GALTZAYAUXZKJR-INIZCTEOSA-N 460.599 5.851 0 40 JKAB C[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)o1)C(=O)Nc1ccccc1-c1ccccc1 9780155 NQOFWQIEEQNTAJ-AOMKIAJQSA-N 459.527 5.368 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)cc1 9834631 XMTLYFFJDYIUCM-UHFFFAOYSA-N 459.527 5.077 0 40 JKAB COc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)c1 9846220 DVRLECBDADOWLV-UHFFFAOYSA-N 472.353 5.937 0 40 JKAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1ccc(F)cc1 9934740 KKXBHLRWYOMSGH-AREMUKBSSA-N 499.546 5.241 0 40 JKAB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCSc1ccc(C)cc1 10013411 POCAUNVOHIOCOQ-UHFFFAOYSA-N 492.666 6.409 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1NC(=O)c1cccc(Cl)c1 10060013 ODTZPKKVINOTAV-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(C)(C)C)cc1 10111923 WVTMXZHSXLHAGJ-IBGZPJMESA-N 485.049 5.710 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2N1S(=O)(=O)c1ccccc1 10325581 LGQLRNWUBIZTLL-OAHLLOKOSA-N 460.477 5.098 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(C)cc1 10326961 AHBRAVQSZWHSPO-MRXNPFEDSA-N 470.978 5.049 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2ccc(F)cc2)cc1 10331916 QVAFRIGSCHYXEO-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)n2)c1 10337499 XXZOOXVHEMSUTN-UHFFFAOYSA-N 490.050 5.120 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O 11121477 PVBJHUVBGBPULR-UHFFFAOYSA-N 499.430 5.695 0 40 JKAB COCCn1c(SCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)nnc1-c1ccccc1 12353173 MWBGSOWNLFZPJG-UHFFFAOYSA-N 497.020 5.256 0 40 JKAB CC(C)(C)c1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(c3ccccc3)N(C3CCCCC3)C2=O)cc1 12401046 QWYGBTUBROEAQS-SANMLTNESA-N 485.550 5.594 0 40 JKAB Cc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 12475239 HKORYECBOARLRG-LJAQVGFWSA-N 480.612 5.637 0 40 JKAB Clc1ccc2nc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3Cl)nc(-c3ccccc3)c2c1 12564142 KNOHXCCPOVFBJH-MHZLTWQESA-N 495.413 7.959 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)o2)cc1 12634542 ZUOWSUOVBHBKNU-HSZRJFAPSA-N 496.633 5.781 0 40 JKAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 12642327 FLDNGSDTWISHNS-DEOSSOPVSA-N 489.369 5.178 0 40 JKAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(Br)cc3F)nc2n1 12737983 QMLXKCONGYUAHY-UHFFFAOYSA-N 486.370 5.187 0 40 JKAB CCOc1ccc(N2C(=O)N3C[C@@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 12872625 COQZSVXIOZIMRZ-ZTOMLWHTSA-N 481.552 5.405 0 40 JKAB biogenic CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(F)cc2)cc1 13025483 KTIWQWQPTKSJEJ-DEOSSOPVSA-N 450.510 5.264 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 13302070 FVGODPJEYOSJFA-AGHRXRTDSA-N 476.407 7.822 0 40 JKAB COc1ccccc1/C=C/C1=NN(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2OC)C1 13303756 RGTRCSRNGVFRCC-NSFRLNINSA-N 452.476 6.743 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13499294 CQZYMEUVYPAEIW-VWLOTQADSA-N 490.677 5.933 0 40 JKAB CCOc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(OCC)cc1NC(=O)c1ccco1 13502707 OWKLHPAVIGXPJL-UHFFFAOYSA-N 452.551 5.484 0 40 JKAB Cc1sc2nc(C(C)C)nc(NCCNC(=O)N3c4ccccc4Sc4ccccc43)c2c1C 13510259 SAJHRAJBJIZOCK-UHFFFAOYSA-N 489.670 6.856 0 40 JKAB Cc1cc(Cl)cc(NC(=O)COC(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)c1 13579059 XQRCSPWTGQOSIS-UHFFFAOYSA-N 453.951 5.253 0 40 JKAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)N1CCCc2ccccc21 13647022 FSKIQFXBRFJBMT-UHFFFAOYSA-N 475.397 5.168 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4cccc(Br)c4)=NN32)cc1OC 13787237 MKHRBTKABLOYKY-HYBUGGRVSA-N 465.347 5.709 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 13800724 BGQTYGBUCVFKEC-YVLHZVERSA-N 463.114 6.360 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)ccc1OC(=O)c1ccc(C)cc1 13928949 QEXZMLWQICBGEM-JAIQZWGSSA-N 482.319 5.874 0 40 JKAB CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1OC 14131955 YTNWVMIQEHMLGG-FYJGNVAPSA-N 498.398 6.246 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(OCc2nnc(-c3ccccc3Br)o2)cc1 14140920 VLJZYXCCYULHHB-UHFFFAOYSA-N 480.318 5.339 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)C(c2ccccc2)c2ccccc2)CC1 14291099 ZSYWGVWLFUEQIU-UHFFFAOYSA-N 476.020 5.415 0 40 JKAB Cc1cccc(NC(=S)NC[C@]2(C)C[C@@H](NC(=S)Nc3cccc(C)c3)CC(C)(C)C2)c1 14357194 GWONVAIGHDKJBD-BKMJKUGQSA-N 468.736 6.161 0 40 JKAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C 14814565 HDBBDQGXGHCORY-UHFFFAOYSA-N 458.440 5.597 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)Nc4ccnn4C(C)C)c4ccccc4n3)ccc2c1 15187078 VXUXYQIOTJUYAM-UHFFFAOYSA-N 494.551 5.637 0 40 JKAB Cc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1S(=O)(=O)Nc1ccccc1Cl 15978587 YFWLKVBRHRHMJO-UHFFFAOYSA-N 480.973 5.620 0 40 JKAB CCCCCCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1 16638265 HQPGZLYHCJQVMQ-UHFFFAOYSA-N 469.390 5.778 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc3c(Br)cccc23)sc(C(=O)OC)c1C 16683005 PGYDPJFTCRWWBA-UHFFFAOYSA-N 476.348 5.188 0 40 JKAB CCOc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc(Cl)c1OCc1ccccc1Cl 16688682 SNESGHJHZDJPJI-ZBZKZAQZSA-N 488.499 7.810 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 16750795 DPECNTDJGBQERT-OAQYLSRUSA-N 492.528 5.438 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(Br)c1)c1ccc(Cl)cc1 17208667 UXBXCOQTZIFCHN-UHFFFAOYSA-N 489.782 5.590 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OC3CCCCC3)cc2)cc1Br 20412250 IJRDTKKOPHZDPQ-UHFFFAOYSA-N 491.407 5.074 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20486872 XWJKZXPATFGFNB-UHFFFAOYSA-N 492.984 5.972 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3C(=O)c3ccccc3)cc2)cc1 21964320 VIXNXFXTKLAATF-UHFFFAOYSA-N 450.494 5.431 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)cc1 22705289 DCNXTXRTAASEIF-HNNXBMFYSA-N 469.368 7.333 0 40 JKAB Cc1cc(-c2nc3c4c(ncn3n2)OC2=C(CCC/C2=C\c2ccccc2)[C@@H]4c2ccccc2)n(C)n1 22744319 IUKFZTGAEXLMPS-MSMNXAATSA-N 486.579 5.879 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cccc(NC(=O)c4cccs4)c3)n2)c(OC)c1 23299258 UFCYTDRCHYJNJJ-UHFFFAOYSA-N 465.556 5.393 0 40 JKAB COCCn1c(SCC(=O)c2ccc(C3CCCCC3)cc2)nnc1-c1ccc(Cl)cc1 25394038 MIAANDKHMKZLNR-UHFFFAOYSA-N 470.038 6.268 0 40 JKAB Cc1nc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)sc1-c1nc(-c2cccs2)no1 31813024 TUOUGYXAARRUSC-UHFFFAOYSA-N 469.935 5.791 0 40 JKAB O=C(CCCSc1nnc(SCCC(=O)c2ccc(F)cc2)s1)c1ccc(F)cc1 32109925 MMIMKBVAQFFVKE-UHFFFAOYSA-N 464.584 5.937 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 32116733 XTKZHSCIUJOXCH-UHFFFAOYSA-N 472.202 5.167 0 40 JKAB Cc1ccc(-c2noc(-c3c(NC(=O)COc4ccc(Cl)cc4)sc(C)c3C)n2)cc1 32624512 RZCGYHXOIDDHHR-UHFFFAOYSA-N 453.951 6.061 0 40 JKAB C[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2oc(-c3cc(F)ccc3Br)nc2c1 32916021 WYZDHHCCAPSIJF-ZDUSSCGKSA-N 482.309 5.153 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(Cn3cnc(-c4nc(-c5ccc(F)cc5)no4)c3)cc2)cc1 32974693 PWFWCXSLEMNYKI-UHFFFAOYSA-N 495.558 6.337 0 40 JKAB O=C(NCCc1ccc(Cl)cc1)c1sc(=S)n2c1nc(O)c1cc(Cl)ccc12 33251348 SERRTVDWRAEEJL-UHFFFAOYSA-N 450.372 5.263 0 40 JKAB O=C(c1cccc(Cl)c1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 33438770 AEYGMGPKRPEQOL-MDNPNLGVSA-N 495.837 8.084 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1 33575689 XMSSHISKDKIBKN-UHFFFAOYSA-N 496.858 5.537 0 40 JKAB COc1cc(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc(OC)c1OC 33669139 QGFYBSFFNSBAHR-UHFFFAOYSA-N 463.511 5.029 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 33729947 XHPNDUWODFDGLQ-HXUWFJFHSA-N 493.387 6.479 0 40 JKAB CCOc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)ccc1O 33745527 GDDAKERLPJTVKL-URXMHGJWSA-N 463.618 5.822 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 33937331 CVXJVEFADUEDLH-AOYPEHQESA-N 492.668 5.015 0 40 JKAB CCc1ccc(NC2=NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)S2)cc1 35042815 CWIARWOZWOTNLF-BUVRLJJBSA-N 479.001 6.572 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1cc(C)ccc1C 35288649 NZAFYALGKTXVRH-UHFFFAOYSA-N 478.647 5.381 0 40 JKAB CCOc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)cc1 35646300 JOVPTVFVODNQEQ-NDENLUEZSA-N 459.354 6.735 0 40 JKAB O=C1N/C(=N\c2cc(C(F)(F)F)ccc2Cl)S/C1=C/c1ccc(Br)cc1 35647579 QYWCQAZRFYKOQX-VGOFMYFVSA-N 461.690 6.013 0 40 JKAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 35828515 JZQHUOCERVLIIQ-VSKRKVRLSA-N 453.325 5.353 0 40 JKAB CC(C)c1ccc(C(=O)Nc2sccc2C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1 40149101 RDOSSFFZCKMQBA-IBGZPJMESA-N 450.560 5.036 0 40 JKAB Fc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CC=C(c3ccc(F)cc3)CC2)cc1 57613859 JNHCHGLCARFEEX-VWLOTQADSA-N 461.491 5.017 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc(-c2ccccc2)cc1 58428937 SVMGZXIDMDHTCQ-UHFFFAOYSA-N 462.958 6.060 0 40 JKAB CCOC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCC(=O)OC)C1 59763388 ZVEMQMLASDHXDY-WCRLLZLGSA-N 490.637 5.134 0 40 JKAB O=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 62590085 OICXSASNAFLNPY-OAHLLOKOSA-N 474.414 5.275 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2)cc1Cl 67209403 CAACVZOSROBPFH-UHFFFAOYSA-N 471.991 5.148 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)c1 67216463 UKWCLPZCJSCFCD-UHFFFAOYSA-N 474.032 5.553 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccsc3c2=O)cc1C 67673682 CMXQREOMUSGBFD-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 67912745 HFGSQOYIOKBQOW-PFZDICDWSA-N 472.710 6.060 0 40 JKAB biogenic,in-vitro O=C(NCCOc1ccc(C(F)(F)F)cc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 72272605 WBRUDIIZPQAMLS-UHFFFAOYSA-N 477.792 5.372 0 40 JKAB CCOC(=O)c1c(NC(=O)CCCc2nc(-c3ccccc3Cl)no2)sc2c1CCCC2 95481893 XHIKALYFXUWTRE-UHFFFAOYSA-N 473.982 5.468 0 40 JKAB COc1cccc(C2=NN(c3nc(-c4ccc(Cl)cc4)c4ccccc4n3)[C@H](c3ccco3)C2)c1 95945330 UHSMOSRIHXEPCD-VWLOTQADSA-N 480.955 6.908 0 40 JKAB O=C(CN1CCCC1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 95950297 ZDZGQWWJMSJHCF-YUEZXFGGSA-N 468.428 6.212 0 40 JKAB Cc1cc(C)c(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@@H]3C2=O)c(C)c1 96791724 JFEJDPZSSDQMOB-XWGVYQGASA-N 491.385 5.425 0 40 JKAB COc1c2c(cc3c1[C@H](CC(=O)[C@@]1(C)CC4=C(CCCC4(C)C)C[C@H]1C)N(C)CC3)OCO2 100757893 NHRVEPPXQUAVEI-YCAUGHHRSA-N 453.623 5.855 0 40 JKAB biogenic CC(C)N(C(=O)CSc1nnc(COc2ccccc2F)n1[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2)C(C)C 102232601 ILBGOBJQQBINAV-IVAOSVALSA-N 488.673 5.731 0 40 JKAB CCC(C)(C)[C@@H]1CCC(=O)[C@H]([C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)C1 103086148 XGWVEQNZINRIAR-QPFIFXANSA-N 455.598 5.996 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl 108176468 WSPHOHQTCSVYGF-UHFFFAOYSA-N 488.259 6.714 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(-c5ccc(C)cc5)ccc4c3N)CC2)cc1 215756065 BXFHIPPMJVRTEP-UHFFFAOYSA-N 470.598 5.019 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 222692835 GAFKCCCEWNVQNH-HSZRJFAPSA-N 479.448 5.828 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222862720 WJFNYNLUFCYTIF-CQSZACIVSA-N 455.813 5.521 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 223083282 MCXIGJBENWUJKM-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CC[C@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 223333403 CJYPGGLVNJJHFC-GBXCKJPGSA-N 474.667 5.166 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223412309 RHUDNHYOMGCPRK-SFHVURJKSA-N 479.448 5.829 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223834819 PMPPWRUXTRFLPV-IBGZPJMESA-N 492.019 5.177 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1 223946946 SWOUYHBQGYDBLF-VWLOTQADSA-N 470.679 5.269 0 40 JKAB Cc1ccc(Nc2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)cn2)cc1 223980065 MVJIVSHMMWKJAL-UHFFFAOYSA-N 451.039 6.585 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)cc1Cl 224044508 VXAUFPWMPZBKJE-JWQCQUIFSA-N 497.064 5.691 0 40 JKAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(Cl)ccc1Oc1cccc(OC)c1 224157354 CITIYRZEFCBPBP-RUZDIDTESA-N 465.977 6.816 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 224407205 RJQRIKVUANEJSY-XZOQPEGZSA-N 482.506 6.207 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 224612446 GRADUQSDCBGIAI-GOTSBHOMSA-N 491.414 5.518 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1ccncc1 224861752 ONGIEWLSKJDTKD-RPBOFIJWSA-N 490.032 5.479 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224868953 RZYYDEWAFXCVHH-HHHXNRCGSA-N 477.048 5.664 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCCC1 225002629 FCXCIODGGOMNGE-JOCHJYFZSA-N 450.623 5.098 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 225268132 DYCDYXYWNYPYDB-ROUUACIJSA-N 465.421 5.321 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 225274977 VQXAFESVQBDSLH-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 225282039 USLIOYVEPOOUBJ-FQEVSTJZSA-N 487.880 6.073 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1 225376452 CBWGYYLQEZCUMK-VSGBNLITSA-N 498.627 6.510 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccc(OC)c(C)c1 225463767 IQCXCTQECZXHFC-VWLOTQADSA-N 494.657 5.468 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225582464 IFDKMYXNXWCXSO-WZONZLPQSA-N 495.516 6.257 0 40 JKAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 225781232 NZBTVKDGEOPYMX-UHFFFAOYSA-N 468.340 5.895 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c(C)c1 225782408 BZVIJSLRLDBYLG-UHFFFAOYSA-N 458.992 5.182 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 225862927 QIRFRIWNWRFSFN-JOCHJYFZSA-N 478.658 5.754 0 40 JKAB Cc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991309 HSRVTTCKAHZJJZ-UHFFFAOYSA-N 450.583 5.905 0 40 JKAB Nc1cc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)c(Cl)cc1Cl 226303377 IHGSNMSQTAPJHH-UHFFFAOYSA-N 494.260 7.058 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@@H](c4nccnc4Oc4ccccc4)C3)CCOCC2)c1 257213557 CIBPIIJFLONIJU-JOCHJYFZSA-N 457.574 5.032 0 40 JKAB CCOc1ccccc1-c1cc(-c2ccc(F)cc2OCC(=O)O)nn1CCc1ccccc1 257229814 FZOIMPPOWJULBY-UHFFFAOYSA-N 460.505 5.461 0 40 JKAB Cc1cc(C)nc(Nc2ccccc2C(=O)N2CCC[C@H](c3n[nH]cc3-c3ccc(F)cc3)C2)n1 257264398 LUEGUUUNQFBAAY-FQEVSTJZSA-N 470.552 5.386 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2C)c1 408547711 LSQWQOFPFCXKMI-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB Cc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408554458 SBQLWENPECISQM-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=O)c3ccc(-c4ccc(Br)cc4)o3)nn12 408576449 YADMSSSDIQHDCQ-UHFFFAOYSA-N 480.347 5.436 0 40 JKAB CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408642564 NDFOFFVMSFEAAC-QHCPKHFHSA-N 450.538 6.186 0 40 JKAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 408645149 HMFVRWUAYOSGOZ-IAGOWNOFSA-N 493.774 5.062 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1 408645459 KTELEYAEYDBFJU-VIFPVBQESA-N 481.557 5.359 0 40 JKAB O=C(COC(=O)CCCC(=O)Nc1cccc2ccccc12)Nc1cccc(Cl)c1Cl 408647593 SRKIQNKSFSPNOD-UHFFFAOYSA-N 459.329 5.437 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)cc2)c1 408650240 ZYQKPUDOYFVPTG-FQEVSTJZSA-N 477.004 6.864 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1 408694300 IPMUGOJPYCCRMD-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2ccc(Cl)cc2)c1 408697107 HMALXMCTBOTANE-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB O=C(Nc1ccccc1F)c1nc(-c2ccc(F)cc2)n(-c2ccc(Br)cc2)n1 408697957 KIQKQFIGUCBYTP-UHFFFAOYSA-N 455.262 5.227 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408698142 LLIDYVDRSJOSND-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1Cl 408705573 IXAZCTUMDYIDCH-UHFFFAOYSA-N 469.312 5.197 0 40 JKAB CCCc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccc(OC)c(OC)c1 408821279 FOBWCIZMIRWWLA-UHFFFAOYSA-N 472.610 6.550 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)cc1 408986789 PIZUJGRJLMWAIF-BGYRXZFFSA-N 464.656 6.566 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 409047479 NYHFAOZIDAEGRW-WPUBFDFZSA-N 477.560 5.436 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(Cc2ccccc2)n1CC(C)C 409095276 ALNAFQVZSYZLAZ-UHFFFAOYSA-N 473.440 5.327 0 40 JKAB CCCc1sc2nc(SCCOc3ccc(C)cc3)n(-c3ccc(F)cc3)c(=O)c2c1C 409113158 IGJIGJTVZFXSHX-UHFFFAOYSA-N 468.619 6.327 0 40 JKAB Cc1ccc(COc2ccc([C@H](c3c[nH]c4ccccc34)C3C(=O)OC(C)(C)OC3=O)cc2)cc1 409122204 YQFGWYXGWOLHNY-RUZDIDTESA-N 469.537 5.640 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 409137520 XVFFABOEWUYATB-UHFFFAOYSA-N 456.995 5.299 0 40 JKAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)N2NC=NC2=N1 409182496 LPLKFLTXSWJGEO-XMMPIXPASA-N 496.995 5.194 0 40 JKAB Fc1cccc(COc2ccc(CNc3ccc(Br)cc3)cc2Br)c1 409197464 GARKOKOHLRDRAF-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3)o2)C1=O)Nc1ccccc1Cl 409237349 IGDQQVGGGRHFQU-YBFXNURJSA-N 456.882 5.414 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)cc1C 409331611 ORFBTRIZDITHHS-UHFFFAOYSA-N 459.015 5.000 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)C1=O 409346568 KNQJXSDKBORWDX-XYGWBWBKSA-N 488.609 6.427 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 409410968 BODFIMASQCZQHP-UHFFFAOYSA-N 468.644 5.243 0 40 JKAB CCCc1cc(C(=O)N2CCCCCCCN(CC)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)no1 643582611 QWENZLUHVLZOHP-VPUSJEBWSA-N 495.664 5.886 0 40 JKAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)N(Cc1ccccc1)Cc1ccccc1 673810 IMRLZDBUOAJSTQ-ZCYQVOJMSA-N 490.529 6.386 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)C4CCCCC4)c(Cl)c3N2)cc1 866979 SSFORGCSHRSDLC-DLBZAZTESA-N 470.923 5.610 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c(C)c1 885084 CLUOMGNKRZAAJT-UHFFFAOYSA-N 499.636 5.890 0 40 JKAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OC 956257 KEHRETNXCOJDQE-RUZDIDTESA-N 481.556 5.280 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)c1 1062001 CIXMFRKBJKRGBE-UHFFFAOYSA-N 481.581 5.156 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1 1221424 JXCQDKMXGIHARB-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(C(=O)c1ccccn1)c1cccc(C(F)(F)F)c1 1339051 MYPZXTSZWHZMHH-QHCPKHFHSA-N 482.506 5.332 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4F)n12)CC[C@H](C)C3 1376540 JITCZFJPJBTVSW-ZDUSSCGKSA-N 469.611 5.457 0 40 JKAB C[C@@H]1N=C(SCc2ccc(Cl)cc2)N2[C@H](C)N=C(SCc3ccc(Cl)cc3)N12 1569268 FLEBLCITXANYBG-ZIAGYGMSSA-N 451.448 6.110 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1 1915340 GMNNUSQSHLNOGR-NTEUORMPSA-N 470.352 6.076 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCCC2 2052195 VABNDTGVMPQOBH-UHFFFAOYSA-N 478.639 5.449 0 40 JKAB Cc1ccc(OCCOCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)cc1 2179838 BHWHKFZIJPNYCO-UHFFFAOYSA-N 476.598 5.313 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)c1C 2185974 VECHZGYUHZQNMJ-UHFFFAOYSA-N 465.575 6.035 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2C)N2NC=NC2=N3)cc1 2216967 ZNGHGEYZPPTOMR-JWQCQUIFSA-N 484.943 5.239 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1OC 2344469 RNUWEULFCBQNDM-URLMMPGGSA-N 494.595 5.940 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(F)cc2)cc1OC 2399577 RAZYXGYSPGAFFN-XMMPIXPASA-N 493.918 5.391 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1 2453339 KGLPEPHQWPPFLB-UHFFFAOYSA-N 467.560 7.543 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 2651234 CVEGRWMDJXDMKT-UHFFFAOYSA-N 467.547 5.027 0 40 JKAB CCCCOC(=O)c1ccc(N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 2667196 MYSXMVCVWRACHZ-HXUWFJFHSA-N 457.785 5.111 0 40 JKAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2oc(C)c(C(=O)OCc3ccccc3)c2c1 2685498 OKMNOXAEODNLLY-UHFFFAOYSA-N 453.491 5.347 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=S)NCc1ccccc1)CC2 2718308 PBCGCSXHZUHDIL-VWLOTQADSA-N 476.642 5.374 0 40 JKAB COc1cc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3)nc3ccccc23)c(OC)cc1Cl 2740222 VGENSHQOBVTRFZ-UHFFFAOYSA-N 467.352 6.787 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3sc4cc(C)ccc4c3Cl)c2C(=O)OC)C1 2752626 LURKXXMJLWDLII-CQSZACIVSA-N 490.090 7.505 0 40 JKAB CC[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)N[C@H](C)c1ccccc1 2768667 XUQLKXIJXYXSHS-FQRUVTKNSA-N 453.611 6.559 0 40 JKAB Cc1ccc(CNS(=O)(=O)c2ccc(F)c(C(=O)Nc3cc(Cl)cc(Cl)c3)c2)cc1 3024311 YNQLXYQMAIHMKY-UHFFFAOYSA-N 467.349 5.172 0 40 JKAB O=C1OC(c2cc(I)ccc2Cl)=N/C1=C/c1cccc(Br)c1 3025473 ZPJHYTJTUYVJMW-VGOFMYFVSA-N 488.506 5.052 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1CSc1ccc(Br)cc1 3133636 YPPRIDAHLWEISV-UHFFFAOYSA-N 457.776 7.372 0 40 JKAB CC(C)(C)c1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)cc(C(C)(C)C)c1 3216490 YFRWUGYWNJNDNA-UHFFFAOYSA-N 464.375 5.979 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2c(F)cccc2F)c(Cl)cc1Cl 3229522 SGIGVXRNVZIVLX-UHFFFAOYSA-N 485.339 5.739 0 40 JKAB Cc1cccc(C)c1Nc1nnc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)s1 3290508 WXBGFYIQBRIKBG-UHFFFAOYSA-N 473.933 5.697 0 40 JKAB Fc1ccccc1-c1nnc(SCCOc2ccc(Br)cc2)n1Cc1ccccc1 3340354 XUDLWSJBRIWWDJ-UHFFFAOYSA-N 484.394 6.066 0 40 JKAB COc1ccc(C(=O)CSc2nnc(CNc3cccc(Cl)c3)n2CCc2ccccc2)cc1 6924777 GOKLUJZKTDBYPF-UHFFFAOYSA-N 493.032 5.770 0 40 JKAB O=C(Nc1cc2c3c(c1)[C@H]1CCC[C@@H]1CN3C[C@H]1CCC[C@H]21)c1ccc(Br)cc1 8442533 PQKUDYPBYPMZIW-JYWFKMLOSA-N 451.408 6.302 0 40 JKAB CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 8455277 GUUTYHPPWUKZQX-RYGJVYDSSA-N 453.991 6.472 0 40 JKAB Cc1ccn2c(=O)cc(CSc3nnc(Nc4ccc(SC(F)F)cc4)s3)nc2c1 8720881 NJUGDMUNQTZFQQ-UHFFFAOYSA-N 463.560 5.205 0 40 JKAB Cc1cccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)c1 8721560 SAKLHGVDSJTKGC-UHFFFAOYSA-N 452.735 6.845 0 40 JKAB Cc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c(C)c1 8759628 SZZTXGFDDYCBJC-OAQYLSRUSA-N 457.549 5.782 0 40 JKAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810415 DELZZAGWBCZJCH-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C2C(Nc4ccccc4)=Nc4ccccc4N2[C@@H]3c2ccco2)cc1 8836517 XJRINVYADKGMBE-HHHXNRCGSA-N 484.563 6.877 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1C 8862381 JCLSVSNOSXZJDU-LLVKDONJSA-N 460.909 5.002 0 40 JKAB O=C(Oc1cccc(C(F)(F)F)c1)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1 8885112 GWWDQNWJZCTFLB-UHFFFAOYSA-N 467.390 7.220 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 8900494 XTQWHEYFETUVRA-UHFFFAOYSA-N 481.314 6.687 0 40 JKAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OCc4ccccc4)c(OC)c2)N3)C1 8921407 PZVQGYIVIKRHFV-HSZRJFAPSA-N 493.585 5.279 0 40 JKAB COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 8952030 YCBSMEKEDOHEQI-YEEANONHSA-N 470.738 7.178 0 40 JKAB biogenic CC(=O)N(CC[C@@]1(c2ccc(C)cc2)CCO[C@@H](C(C)C)C1)Cc1ccc(OC(C)C)cc1 9033788 QIZGCKNXFZPTNC-FQLXRVMXSA-N 451.651 6.294 0 40 JKAB biogenic Cc1c(C)c2cc(Cl)c(OC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2oc1=O 9187444 FKXWWPFCSGMRAC-HXUWFJFHSA-N 457.910 5.235 0 40 JKAB COc1cccc(NCc2nnc(SCc3nnc(-c4cc(C)oc4C)o3)n2C2CCCCC2)c1 9224305 SZJVEQTVXPZFLM-UHFFFAOYSA-N 494.621 5.956 0 40 JKAB Cc1cc(C)c(C(=O)Nc2ccccc2C)c(SCC(=O)Nc2ccc(Br)cc2C)n1 9250108 OQZQSDJPGVTQBZ-UHFFFAOYSA-N 498.446 6.061 0 40 JKAB Cc1cccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)c2cc3ccccc3oc2=O)c1 9250145 SWDUUVFCVMRGPT-UHFFFAOYSA-N 458.539 5.341 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccccc3C(=O)NC3CC3)[C@H]2c2cccs2)cc1 9253634 RIBQWVDUCACOCP-OFVILXPXSA-N 473.598 5.072 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2[C@H](c2ccc(Cl)cc2)c2ccc(C)o2)cc1 9311112 STOBJBQTQVFVBQ-VWLOTQADSA-N 451.975 6.531 0 40 JKAB c1ccc(Cn2c(-c3ccccc3)c(-c3ccccc3)c3c(NCCCn4ccnc4)ncnc32)cc1 9455766 GXTFTCFODYBQOF-UHFFFAOYSA-N 484.607 6.512 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 9556563 OZGCDAGNNVZLEM-QHCPKHFHSA-N 490.581 5.804 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(C)cc1 9569263 GYSGOCHTPCFQGH-UHFFFAOYSA-N 470.978 5.051 0 40 JKAB CCN(CC)c1cc(C)nc(Nc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)n1 9572525 HCBKNIMFXZCSKC-UHFFFAOYSA-N 487.629 5.843 0 40 JKAB COc1cc(C(=O)CSc2nc(-c3cccs3)nc3ccccc23)cc(OC)c1OC 9632019 KYFUKYFNPDNDAY-UHFFFAOYSA-N 452.557 5.359 0 40 JKAB CCCCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(=O)OCC)C3)c1 9639252 PSTYLHVKGVJOGD-UHFFFAOYSA-N 488.606 5.261 0 40 JKAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N4CCC[C@@H]4c4ccc5c(c4)OCCO5)o3)cc2C1 9665329 NCWYFZILCJOBEH-MAUKXSAKSA-N 497.642 5.150 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(C3CC3)n2C2CC2)cs1)c1c(C)cc(C)cc1C 9712478 KVXKTXWTJVOTQE-UHFFFAOYSA-N 453.637 5.849 0 40 JKAB CCc1cccc2c(C(=O)COC(=O)c3cc(NC(=O)c4cccs4)c(OC)c(OC)c3)c[nH]c12 9715934 WMZHYNSHAFWJNK-UHFFFAOYSA-N 492.553 5.101 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc(C(=O)c2ccccc2)cc1 9739335 MWEAUHJPKXPJKH-UHFFFAOYSA-N 455.341 5.325 0 40 JKAB COc1ccc(CN(CC[C@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1OC 9913357 LEOCRMFSMDUZLO-JWQCQUIFSA-N 491.628 6.318 0 40 JKAB biogenic CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cccc(OC(C)C)c4)cc3)nc2c1 10119739 FCRZCYFRPLDWMW-UHFFFAOYSA-N 479.374 6.859 0 40 JKAB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 10218546 UGEJYPNMLQAJNX-UHFFFAOYSA-N 450.585 5.464 0 40 JKAB O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1ccccc1SCC(=O)N1CCCC1 10220103 RTMGDVYZCOJJGE-UHFFFAOYSA-N 464.562 5.263 0 40 JKAB CC(C)c1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)cc1 10272353 ZEICQBZOEDROCW-UHFFFAOYSA-N 484.006 5.692 0 40 JKAB CSc1cccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c1 10338313 TYOAYUQLMYHJDC-UHFFFAOYSA-N 495.453 5.934 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cccc(C(F)(F)F)c1)N(C(=O)CC1CCCCC1)CC2 11726278 UCYXGYXZFNZUOW-HSZRJFAPSA-N 491.550 6.198 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(c2cccc(Cl)c2)CC1 12322292 INUNAVLYGJGSLG-AREMUKBSSA-N 475.976 5.348 0 40 JKAB C[C@H](OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)Nc1ccc2c(c1)OCO2 12567104 FWBXOZSFPSPSEN-INIZCTEOSA-N 469.578 5.219 0 40 JKAB Cc1nc(N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)sc1C(=O)O 12576286 CPHYKHVTMGKAGT-NIEGWMDSSA-N 465.525 6.229 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2s1 12650853 BJWNWJCJMNMAQS-UHFFFAOYSA-N 460.342 6.464 0 40 JKAB Clc1ccccc1OCc1nnc(SCc2nc(-c3ccccc3Cl)no2)n1C1CC1 12695632 WKCTUNGBIQDKLQ-UHFFFAOYSA-N 474.373 5.841 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)NCc3cccs3)nnc2-c2ccccc2OC)cc1 12732843 WCNNFHWNBWQAPJ-KRWDZBQOSA-N 494.642 5.200 0 40 JKAB CC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OC(C)C)c3ccccc3Cl)o2)cc1 12856249 KKUDNXUYBDKYKN-NRFANRHFSA-N 453.922 5.615 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCc1ncc(-c2ccccc2Cl)o1 12900530 ZBWZHASLAWCHOY-UHFFFAOYSA-N 490.785 5.096 0 40 JKAB Cc1ccc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCC[C@@H]4c4cccs4)nc23)cc1 13070096 SWPSUQGLJMTFHE-OAQYLSRUSA-N 473.627 5.334 0 40 JKAB Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)c2cc3sccc3n2Cc2ccccc2)o1 13083072 RTPDXQPUWWRLOL-UHFFFAOYSA-N 484.577 6.224 0 40 JKAB Cc1sc2nc([C@@H](C)OC(=O)c3c4c(nc5ccccc35)/C(=C/c3ccco3)CC4)[nH]c(=O)c2c1C 13098468 ZRUFYLBJWZHBGN-OVGFGYAMSA-N 497.576 6.147 0 40 JKAB C[C@H](Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)C(=O)N(C)C1CCCCC1 13098572 GSSFPWCWEPFDEK-LBPRGKRZSA-N 460.547 5.452 0 40 JKAB COc1cc(Cl)c(C)cc1-n1c(SCCSc2ccc(F)cc2)nc2ccccc2c1=O 13133699 ZYRLDMPOWGENCH-UHFFFAOYSA-N 487.021 6.380 0 40 JKAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1cc(Cl)ccc1Oc1ccccc1 13145281 YUCLCRHATGVWIQ-UHFFFAOYSA-N 490.899 5.773 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)N(c3ccc(C)c(Cl)c3)c3nc4ccccc4s3)CC2=O)cc1 13150280 UBOQDWDXDHAPFR-GOSISDBHSA-N 476.001 6.284 0 40 JKAB Cc1cc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498874 UJQIFDOPDDHWAU-RUZDIDTESA-N 474.609 5.239 0 40 JKAB Ic1cccc(C2=Nc3cc4c(cc3[C@H](c3ccccc3)O2)OCCO4)c1 13945497 GLHGJQYENSFWTD-NRFANRHFSA-N 469.278 5.260 0 40 JKAB Cc1cccc(-c2nnc([C@H](C)Sc3nnc(Cc4ccccc4)n3-c3ccccc3)o2)c1 14153345 XPNARSAZUHAMBH-IBGZPJMESA-N 453.571 6.070 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1cc2ccccc2o1 14275330 WJYPWIMVEGWTPG-UHFFFAOYSA-N 498.416 7.143 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)c1Cl 14278442 IUZKOIQMEYVWHO-UHFFFAOYSA-N 493.753 6.154 0 40 JKAB CCOc1cc(C=O)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br 15012146 CVOGYJNJLOQSIY-UHFFFAOYSA-N 485.172 5.057 0 40 JKAB O=C(Cn1c(-c2ccccc2)nc(=S)n1-c1ccccc1)Nc1ccc(Cl)cc1Cl 15304782 PMMMOPXJPOMEAH-UHFFFAOYSA-N 455.370 6.016 0 40 JKAB CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCc1cc(=O)c2cc(C)cc(C)c2[nH]1 15865332 TVMYISHGLVNJCG-UHFFFAOYSA-N 483.037 5.898 0 40 JKAB O=C(c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O)N(CCc1ccccc1)Cc1ccccc1 15883324 ZJMZFBWOYVOEMF-UHFFFAOYSA-N 491.566 5.469 0 40 JKAB O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 15913561 DERAOLNTOIYUEM-UHFFFAOYSA-N 468.884 5.341 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)c1 15946726 SJYDANFPSQTXSG-GOSISDBHSA-N 453.652 5.494 0 40 JKAB CCOc1ccccc1[C@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 15953841 HBFIYIAJGVUIPX-LJJMSJRRSA-N 495.616 5.019 0 40 JKAB biogenic Cc1cc(OCCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Cl 16044188 OQQNKFOJUNAZIO-UHFFFAOYSA-N 463.021 5.741 0 40 JKAB C[C@@H](NCc1cc(Cl)cc(Cl)c1OCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 16576134 QMOCOBNTALFMEO-KRGUIMPISA-N 478.891 7.920 0 40 JKAB CCOc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16688541 ZYSQTFQFKYMPKV-KRWDZBQOSA-N 489.237 6.002 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 19946386 MXCSZDDDCJFOHP-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)c1 20611044 PCGKKTYCSKFGSM-HXUWFJFHSA-N 471.605 6.005 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)ccc21 20766461 CLNJDYYKGKUTJC-UHFFFAOYSA-N 495.815 6.041 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)cc1Br 21580382 UOPIXQZFKCQNPH-UHFFFAOYSA-N 466.335 5.652 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 22427929 GNXIWYCNCCREPO-SANMLTNESA-N 480.630 5.103 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(I)cc4)c3)nc2c1 22755896 VDAHQOCCLMOSIU-HNNXBMFYSA-N 496.348 6.865 0 40 JKAB COc1ccc(-c2nc3c(c(S[C@H](C)C(=O)Nc4cccc(OC)c4)n2)COC(C)(C)C3)cc1 27792818 KICRUNLGHNLTJG-MRXNPFEDSA-N 479.602 5.131 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)COc1ccccc1C(C)C 28284476 FSSHJLZDTLYRJE-UHFFFAOYSA-N 451.588 6.350 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N(C)[C@H](C)c3ccccc3)n2CC)cc1 29618186 NVCGOKBIWVSXPA-LJQANCHMSA-N 451.640 5.123 0 40 JKAB COc1ccc(-c2cc(NC(=O)[C@@H]3CCCN(C(=O)c4ccc(F)cc4)C3)ccc2OC(F)F)cc1 29796363 CQLBWENLXXMBSJ-LJQANCHMSA-N 498.501 5.594 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 30944185 CBSQYLDQBRHOTN-NRFANRHFSA-N 453.413 6.111 0 40 JKAB Cc1cccc(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)c1I 31680602 PCULCFAXEOAFIX-CQSZACIVSA-N 478.355 5.035 0 40 JKAB COc1ccc(-c2c(C(=O)O)sc3c2N=C(O)C[C@]32C(=O)Nc3ccc(Br)cc32)cc1 32073636 WGPHXVMORCHCHO-JOCHJYFZSA-N 499.342 5.114 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1 32593876 NKSGUYHYYJCQAP-UHFFFAOYSA-N 474.254 5.146 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1ccc(C)c(Cl)c1 33445469 MYEKODFEIBYQLN-QHCPKHFHSA-N 498.004 5.434 0 40 JKAB CCOc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)CCC(=O)O)[C@@H]3c2ccc(OCC)cc2)cc1 33851771 XQWUBUDZIHUSKO-OIGMXZDISA-N 476.573 5.472 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 33939027 BHXNYXMSKAALSY-PKODMZNJSA-N 477.942 7.447 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)C(O)=NC2=S)cc1 34807681 VNQKSIFOZIBLMF-HZHRSRAPSA-N 476.985 6.153 0 40 JKAB CC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=S)cc1 35039765 SQHZUEZGKVWHAW-JAIQZWGSSA-N 474.390 6.862 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 35166807 NKIUSSKKWIKCOD-NRFANRHFSA-N 475.397 6.340 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 35544190 LASUFLCSZNEZQW-LKUPVBHCSA-N 478.511 6.005 0 40 JKAB C(=C1/CCC[C@@H]2C1=NN(c1ccccc1)[C@H]2c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 36056452 KKHRZOQVNYEPPG-MKBQNGHNSA-N 452.510 5.945 0 40 JKAB O=C(CN1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1)Nc1ccccc1C(F)(F)F 36708935 OZZDVOJPUUWTHB-UHFFFAOYSA-N 484.444 5.425 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c(C)c1 38752364 YBKLDUHPKBRAFC-IBGZPJMESA-N 471.022 5.414 0 40 JKAB CN(C)C(=O)COc1ccccc1C(=O)Nc1nc(-c2cccs2)c(-c2cccs2)s1 39980481 CEJVFZIUBRLJLD-UHFFFAOYSA-N 469.613 5.319 0 40 JKAB CCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(F)cc45)ccc32)c1-c1ccccc1 40387905 KZRNOYBOIIGEOR-UHFFFAOYSA-N 451.505 5.137 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)ccc1Cl 44884143 WHMWNLYIORRMCI-UHFFFAOYSA-N 493.368 5.223 0 40 JKAB CC[C@H](C(=O)N[C@@H](c1ccccc1)c1ccccc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 44946615 XIEYZZOPSKNLJP-FTJBHMTQSA-N 464.631 5.062 0 40 JKAB Cc1oc(-c2ccc(Cl)cc2)nc1CSc1n[nH]c(=O)c2cc(-c3cccs3)nn12 45972135 VJOXOZKXIFMVMG-UHFFFAOYSA-N 455.952 5.055 0 40 JKAB CCc1cc([C@@H](c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 54350353 LTQQVIZLLYZEGV-MUUNZHRXSA-N 499.655 6.614 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3ccc(F)cc3C)nc3ccsc3c2=O)ccc1F 57489496 OGYTZRPGMXYWFQ-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB CCCOc1ccc(CN(CCC)C(=O)Cc2csc(-c3cccnc3)n2)cc1OCC 57817627 DPWDQTXLLZOTPC-UHFFFAOYSA-N 453.608 5.374 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1cccc(C(F)(F)F)c1 67689523 BVKZVOLAXSCUAP-UHFFFAOYSA-N 489.544 5.450 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1ccc(Cl)cc1F 67689531 WLXUMTOIMLWSOR-UHFFFAOYSA-N 473.982 5.224 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H]2CCCCCCC[C@H](S(=O)(=O)c3ccc(C)cc3)CC2)cc1 68604702 VHUVNUYQZYDVRX-GOTSBHOMSA-N 462.677 5.813 0 40 JKAB COc1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F 71785103 UYITYRCVDQMGBD-OOOGSBNCSA-N 458.589 7.292 0 40 JKAB O=C(OCc1cccc(C(F)(F)F)c1)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CC2 96398674 LWORTROYXOELOB-RGEXLXHISA-N 493.912 7.751 0 40 JKAB Cc1nnc(SCc2ccc(Cl)cc2)nc1/C=C/NOCc1ccc(C(C)(C)C)cc1 100104822 ZCQZZQOPMDBTEY-BUHFOSPRSA-N 455.027 6.115 0 40 JKAB O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc2ccccc2c1 102724713 CYFFLCICLQOQOT-ISJGIBHGSA-N 454.913 5.544 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3c(C)n(Cc4ccccc4)c4ccccc34)C2=O)cc1 106707193 UOBVNTOQMXAAAS-QQXSKIMKSA-N 452.579 6.543 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C1=O)N1CCCC1 106763656 OKYADEHTOJTHAJ-JLPGSUDCSA-N 472.566 5.078 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 138922418 NOMYOKPLXHGBGQ-ROMRWMGNSA-N 486.008 6.062 0 40 JKAB O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 169616392 IKVVNVZYSFCTFY-PEMRLZPOSA-N 469.540 6.829 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 222608209 CNZRXWZPCFFLAN-OUTSHDOLSA-N 470.657 5.973 0 40 JKAB O=C(NCc1ccc2ccccc2c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 222784353 MWJSHVNCIOMYPY-FQEVSTJZSA-N 491.440 5.005 0 40 JKAB CC[C@H](C(=O)NCc1cccc2ccccc12)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222885180 HXQNMYOTMWHVNJ-OAQYLSRUSA-N 465.402 5.008 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 223093684 WDTYMOGBQKTSRX-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB CC(C)CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223216114 KUUXRYDBMRCNFK-HHHXNRCGSA-N 495.038 5.824 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 223263353 ZKFKEPUQTUHCRT-RBJSKKJNSA-N 488.697 6.032 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223305812 HQXALZMOXPLXOT-MHZLTWQESA-N 493.047 5.618 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 223413802 KMRIZXNVGDGJNH-RUZDIDTESA-N 469.412 6.180 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223418818 BAYRLYCPKJZYLO-VSGBNLITSA-N 482.653 5.730 0 40 JKAB Cc1cc(C)c([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1C 223506742 MXMWLHFVTDOPNJ-IBGZPJMESA-N 466.628 5.076 0 40 JKAB COc1ccc(CN(C(=O)COc2ccccc2)[C@H](C(=O)NCCC(C)C)c2ccccc2)cc1 223574903 ZMTHONVXAIUNIY-NDEPHWFRSA-N 474.601 5.006 0 40 JKAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223703532 DAWANCJATGNGLW-LEWJYISDSA-N 476.385 5.184 0 40 JKAB O=C(NCC1CCCCC1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 223754016 XZAOTFZWOKRCIY-UHFFFAOYSA-N 462.615 5.392 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 223781079 JUPQFMRZHKRCOD-MRXNPFEDSA-N 453.435 5.419 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(Cl)cc1 223890672 KCDKVBXZJMZDEJ-INIZCTEOSA-N 497.886 5.528 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c5c(cccc35)CC4)ccc2C)c1 223951564 FKRANANEAQSGGB-UHFFFAOYSA-N 470.594 5.917 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)cc1 223985800 IAXLZLYBRHYBEY-UIOOFZCWSA-N 483.597 5.016 0 40 JKAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1COc1cccc(C)c1 224110077 QDQBMKCTBMJDGI-UHFFFAOYSA-N 473.310 5.440 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 224118880 KKUHGBZODFTYST-LJQANCHMSA-N 495.461 5.867 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 224157926 NEFGJPXJORHBJT-XMMPIXPASA-N 473.082 5.997 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)c1 224286764 JTDPJAFNXOXAJR-FTJBHMTQSA-N 482.609 5.453 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 224320065 NIDIVROTNFIMSY-VWLOTQADSA-N 497.010 5.413 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 224359073 PCTQYOJOUSMIFU-AREMUKBSSA-N 477.048 5.827 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1Cl 224425918 AAHRRJXFJSQSLZ-GOTSBHOMSA-N 466.944 5.981 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 224449511 BICLWDTWKPCUEK-JOCHJYFZSA-N 481.851 6.056 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 224669160 KQFGQKJGEHCEIA-FQEVSTJZSA-N 463.021 5.902 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224669674 LAZZDHXIPMPBSZ-IBGZPJMESA-N 459.055 5.358 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)c(OC)c1 224817529 FMCITUUGDYUYJY-ZEQRLZLVSA-N 492.004 5.115 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224830289 HUMRFJDXMWWENE-SXOMAYOGSA-N 499.640 5.138 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)ccc1F 224897246 MOCLONWEDFIOIT-RRPNLBNLSA-N 470.617 6.173 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)ccc1Cl 224954449 AYRHGMDGIQBWJQ-UHFFFAOYSA-N 484.021 5.692 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 225127181 CRDPMUCXVJYOKX-LJQANCHMSA-N 459.055 5.439 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1 225201297 OAYAFAOCMIJKOQ-GOSISDBHSA-N 477.468 5.016 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225279356 TXANGOCNJWJFKN-OAQYLSRUSA-N 485.452 5.699 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1 225335383 GBZVZVKEXIMOIR-VQTJNVASSA-N 474.449 5.870 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CCc3c(Cl)cccc3Cl)c2)cc1 225356331 KKHCFFZNLHIYSW-UHFFFAOYSA-N 469.412 7.115 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)c1 225656874 VVEDDLHPBSGHQV-FTJBHMTQSA-N 473.646 5.308 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)ccc1Cl 225741466 HSTQKNJNQWPDPT-MHZLTWQESA-N 493.047 5.440 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cccc(Cl)c3Cl)ccc2n1Cc1ccccc1 225744279 ICWUUNOPQJPXIG-UHFFFAOYSA-N 465.383 5.219 0 40 JKAB CCC(C(=O)Nc1ccc(OCCOC)c(C(F)(F)F)c1)(c1ccccc1)c1ccccc1 225956142 DASUBRLYAYVPAG-UHFFFAOYSA-N 457.492 6.065 0 40 JKAB O[C@@H]1[C@H](NCc2ccccc2)CC[C@H]1N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1 257211528 BZFNBKYDEBWGFI-MPFGFTFXSA-N 457.593 5.033 0 40 JKAB O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)Cc2cccs2)C1)N1CCCCC1 257215916 CSFAWBJJFQDZGF-RUZDIDTESA-N 475.054 5.034 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(C(=O)O)ccc2OCC(C)C)C1 257287186 POWFRZBEWGYXHT-JBRSBNLGSA-N 459.970 5.561 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1C 260932915 NJAWDBYVDFVSIK-ICSRJNTNSA-N 497.488 5.338 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCc1ccc(C)cc1 408556751 LIKAHNJTHJPFNY-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB O=C(Nc1ccc(F)cc1)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Cl)ccc21 408579128 MWTKEVFLNXDXTD-UHFFFAOYSA-N 485.302 5.048 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(OC)c(Br)c3)ccc21 408629931 KQGSLKRHFYEGED-UHFFFAOYSA-N 459.365 5.386 0 40 JKAB Cc1cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)c(C)n1-c1cccnc1 408635329 ZIEKKSQDXJRCLV-ODLFYWEKSA-N 451.939 5.145 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccccc2Cl)cc(C)c1Br 408668565 UWGRZYAFOFYNEC-UHFFFAOYSA-N 481.774 5.010 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 408680897 SMLRIYHWMKDYPN-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Cl)c3C)nn2-c2cccc(Cl)c2C)cc1 408696755 BPUHPPHODDVOPN-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(C)c(Cl)c3)nn2-c2cc(Cl)ccc2C)cc1 408697207 GBJDPPILQMPGAL-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2cccc(Cl)c2C)n1 408697308 ITDSMGGOBVTLIW-UHFFFAOYSA-N 499.771 6.358 0 40 JKAB O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1c1ccc(Cl)cc1 408727609 QYMBJGHRUIIQHL-QPEQYQDCSA-N 489.572 5.812 0 40 JKAB O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccccc1OC(=O)c1ccc(Br)cc1 408737023 GWTJMZBCSGNUAE-UYRXBGFRSA-N 482.717 5.666 0 40 JKAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 408841708 GYKIUGCVZZJZHR-UHFFFAOYSA-N 459.716 5.547 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc([C@H](C)Oc3ccc(Cl)cc3Cl)o2)c1 409004417 BAEXJCORJOKOEC-ZDUSSCGKSA-N 452.363 5.864 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409029047 UPKVCVGJZWWBEK-MRXNPFEDSA-N 493.412 5.257 0 40 JKAB O=C1N/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)N1C1CCCCC1 409085912 PCKJQOBCWQKTCA-ZHZULCJRSA-N 455.352 5.254 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409114157 CTQOSDKKESZUCO-HNNVXOBOSA-N 452.554 6.022 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(Cl)cccc3Cl)C2=O)cc1 409153831 NMINABBKOUZMMK-LICLKQGHSA-N 451.331 5.067 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(F)c1 409168732 RXZBNJUZRMVFER-UDWIEESQSA-N 452.869 5.164 0 40 JKAB Fc1ccccc1Cn1cc(C(=S)N2CCc3ccccc3C2)c2cc(Br)ccc21 409197364 CVMWQUJPKBQUAG-UHFFFAOYSA-N 479.418 6.325 0 40 JKAB Cc1ccc(C)c(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(C)c(C)c3)s2)c1 409206217 WEVHKWZQLCJQDL-UHFFFAOYSA-N 468.622 7.312 0 40 JKAB COc1cc(CNc2ccc(F)cc2)cc(Br)c1OCc1ccc(Br)cc1 409207121 PKKZGMGEKOHHFO-UHFFFAOYSA-N 495.186 6.550 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2c(C)n(Cc3ccccc3F)c3ccccc23)C1=O 409212405 LYLWAYKPCFIEOM-YOBACFSGSA-N 480.561 5.515 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1Cl 409220511 AWVPLFREGIAYIB-LPYMAVHISA-N 462.933 5.329 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)c2ccccc12 409348478 SWTYUYITMHWHEV-UDWIEESQSA-N 497.370 5.286 0 40 JKAB Cc1ccc(-c2n[nH]c(O)c2C(c2ccccc2Cl)c2c(-c3ccc(C)cc3)n[nH]c2O)cc1 409370228 NFNDGEDGNSDULZ-UHFFFAOYSA-N 470.960 6.328 0 40 JKAB Brc1cccc(-c2n[nH]cc2-c2nc(-c3ccc(OCc4ccccc4)cc3)no2)c1 575607335 KTLNEFGOCDECQU-UHFFFAOYSA-N 473.330 6.135 0 40 JKAB COc1ccc(C(=O)NCc2ccc(-n3cccn3)cc2)cc1COc1cccc(Cl)c1Cl 651337 XTTITKHWZJIPBV-UHFFFAOYSA-N 482.367 5.697 0 40 JKAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)c(Cl)c4)c3N2)c1 676203 NFLWILLYCCBFFH-MSOLQXFVSA-N 468.838 5.597 0 40 JKAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 687590 KJTUOMONWNGKOI-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB O=C(Nc1ccccc1NC(=O)c1cc2ccccc2oc1=O)c1ccc(C(F)(F)F)cc1 719039 UDXMZHVNBPRWGQ-UHFFFAOYSA-N 452.388 5.316 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)n2-c2ccccc2)cc1 887784 HQIXYLLWVDZOGR-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB C[C@@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1)c1ccccc1 890677 FWSIEGMSBNRVOE-QGZVFWFLSA-N 463.603 5.027 0 40 JKAB O=S(=O)(c1ccccc1)c1cnc2cc(-c3ccc(Cl)cc3)nn2c1-c1cccs1 988010 NUOFKFWXEPHDOU-UHFFFAOYSA-N 451.960 5.611 0 40 JKAB CCc1cc([C@@H](c2ccc(OC)cc2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1298685 ZBWCFPOHSCLXSF-RUZDIDTESA-N 463.647 5.298 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl 1352960 ZOUFIKDPNAAWPD-FQEVSTJZSA-N 452.986 5.008 0 40 JKAB CCOc1cccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1 1365867 RTXRIXKDYLXBOB-LJQANCHMSA-N 454.514 5.232 0 40 JKAB CCC(=O)Nc1cc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)ccc1C 1377357 KDRVJBICDVWXEK-CQSZACIVSA-N 494.686 6.081 0 40 JKAB CC(C)(C)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1 1512816 ZEFGFVQSQGXOPK-UHFFFAOYSA-N 483.659 5.535 0 40 JKAB O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)c1ccccc1CCc1ccccc1 1770885 FFBMYKNELJITLL-UHFFFAOYSA-N 480.947 7.118 0 40 JKAB Cc1ccccc1C(=O)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1 1771763 JPPWPQVMGZNDPS-UHFFFAOYSA-N 490.433 7.285 0 40 JKAB CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc3ccccc3c1)c1ccccc12 2060569 XHBCSXXOFIKOBI-UHFFFAOYSA-N 459.523 6.025 0 40 JKAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1cc(-c2cccs2)nc2ccccc12 2085835 FKDMWUHEIKJHBN-UHFFFAOYSA-N 463.587 7.492 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccc(Cl)c(Cl)c2)n1Cc1ccccc1)CCCC3 2183014 MAFSLBHUMPHXFL-UHFFFAOYSA-N 487.477 6.984 0 40 JKAB CSc1nc(SCc2c(Cl)cccc2Cl)c2c3c(sc2n1)COC(C)(C)C3 2235727 QRKNKQJYPAVTKT-UHFFFAOYSA-N 457.473 6.864 0 40 JKAB Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccco2)cc1C 2239049 LIXPWYXNPVUKRR-NDEPHWFRSA-N 498.590 7.186 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2)n(CCc2ccccc2)c2nc3ccccc3nc12 2287067 YEAHCXNJDNZPBB-UHFFFAOYSA-N 464.525 5.256 0 40 JKAB CCCSc1nc(SCC(=O)Nc2cccc(C)c2)c2c3c(sc2n1)COC(C)(C)C3 2356422 UFZNGGKBDOVLIG-UHFFFAOYSA-N 473.689 6.084 0 40 JKAB CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)cc2oc1=O 2366192 GACJKGJHUBNAMF-UHFFFAOYSA-N 469.748 6.136 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c1C 2623910 XPVDWPJOQVFALS-KRWDZBQOSA-N 466.632 5.597 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3cccc(CC)c3)c2c1C 2627623 QZCWQEYDVAHIMP-UHFFFAOYSA-N 463.628 6.775 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)COc1cc(C)ccc1Cl)CC2 2654384 MVPZCTXXLZEBAC-AREMUKBSSA-N 451.950 5.219 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nc3c(c2=O)SCC3)cc1 2719902 MIKSHIJLIDSOLZ-UHFFFAOYSA-N 489.622 5.163 0 40 JKAB COc1cc(-c2ccc(NC(=O)Cc3ccccc3)c(OC)c2)ccc1NC(=O)Cc1ccccc1 2751638 LMSSDZDFGVLNNA-UHFFFAOYSA-N 480.564 5.733 0 40 JKAB CCCOC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)COc1ccc(Cl)cc1C 2762413 HUDHBRGQGJKHRV-UHFFFAOYSA-N 494.012 7.114 0 40 JKAB O=c1cc(CSc2nc(NCc3ccc(Cl)cc3)c3ccccc3n2)nc2ccccn12 2933053 LYEGKBQAEZJLSS-UHFFFAOYSA-N 459.962 5.196 0 40 JKAB O=C(NCCC1=CCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1 3051839 FPSVJIPOXJJJEZ-UHFFFAOYSA-N 453.995 5.007 0 40 JKAB CCCCCn1c(SCc2ccccc2F)nc2cc(C(=O)NCc3ccco3)ccc2c1=O 3052223 BIRUBMKKQIKAFO-UHFFFAOYSA-N 479.577 5.541 0 40 JKAB O=C(Nc1ccc(CSc2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)cc1Cl 3117042 JIHZNNYILQYQKK-UHFFFAOYSA-N 456.316 7.557 0 40 JKAB O=S(=O)(CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Br)cc1 3128366 YOKZNWNAJNGGIG-UHFFFAOYSA-N 486.214 5.466 0 40 JKAB O=C(Nc1ccccc1)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 3168251 ACAKWAQSDGIJJF-ZDUSSCGKSA-N 452.194 5.144 0 40 JKAB O=P1(NCCNc2ccc3ccccc3c2)C=C(c2ccccc2)OC(c2ccccc2)=C1 3216843 YQEZJNBEOHBIQH-UHFFFAOYSA-N 452.494 7.147 0 40 JKAB COc1ccccc1C(=O)N(Cc1ccccc1)C[C@@H](O)COc1ccc2oc3ccccc3c2c1 3227891 IOUNVBULACJXEF-JOCHJYFZSA-N 481.548 5.677 0 40 JKAB O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cc1)C(=O)c1c(-c2ccccc2)cc2ccccn12 3236060 RPOLBYJCLOTKHK-UHFFFAOYSA-N 493.950 6.333 0 40 JKAB COC(=O)c1c(NC(=O)COC(=O)c2ccccc2OCc2ccc(Cl)cc2)sc2c1CCC2 3259129 JVIQMLVUXRNQJC-UHFFFAOYSA-N 499.972 5.051 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccccc1OC(F)F 3283156 QKBHVQOVAWFCQW-UHFFFAOYSA-N 486.931 5.920 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(Nc3c(C)cccc3C)s2)c2ccccc2)c1 3286327 YPLQQTMDODWZAW-QHCPKHFHSA-N 474.655 6.987 0 40 JKAB Cc1cc2nnc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n2c2ccccc12 3332436 XDBMWWMNOVUZAH-UHFFFAOYSA-N 450.873 5.594 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c1C 3410778 LQQBNIXGJMYOBF-UHFFFAOYSA-N 452.605 5.036 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N3CCCC[C@@H]3C)nc3sc4c(c3c2=O)CCCC4)c1 3430829 XHXCYAANRJZAAZ-SFHVURJKSA-N 481.687 5.436 0 40 JKAB CC1(C)C[C@H](NC(=O)Nc2ccc(Cl)cc2)C[C@](C)(CNC(=O)Nc2ccc(Cl)cc2)C1 6232521 PGUMYISREQZMIK-RDPSFJRHSA-N 477.436 6.522 0 40 JKAB Cc1ccc(C(=O)n2c(-c3ccccc3)cnc2SCC(=O)Nc2ccc(C)cc2C)cc1 6406875 QTCYKZQYTWPPMI-UHFFFAOYSA-N 455.583 5.895 0 40 JKAB aggregator COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)cc2C1=O 8721817 GFUDNIBUXDPUHC-UHFFFAOYSA-N 480.520 5.517 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)CN(CCc4cccc(F)c4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789555 MDMRLTHPXZBUPL-NJHZRGNWSA-N 495.598 5.144 0 40 JKAB biogenic COc1ccccc1OCc1c(C(=O)Nc2ncc(Cc3ccc(C)cc3)s2)oc2ccccc12 8818934 XCCOXBAYTXMCIB-UHFFFAOYSA-N 484.577 6.628 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 8845261 PCIPXFMKMDJIMZ-MHZLTWQESA-N 487.556 5.617 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)n1 8846125 LHMVVTHPZCIVQD-HXUWFJFHSA-N 455.272 5.692 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(C)cc3Cl)nc2c1 8900129 OQFKQLXKCCHRNG-ONNFQVAWSA-N 497.776 6.880 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c(C)cc1I 8900702 UNSBNAUMWDZDAJ-UHFFFAOYSA-N 486.136 6.727 0 40 JKAB O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(Cl)c(Cl)c1 9190426 YTPCWQZDJFHZBN-UHFFFAOYSA-N 476.776 5.508 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1ccc(F)c(Cl)c1 9225712 GXESISFXKGZJOY-HSZRJFAPSA-N 456.901 5.098 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9236949 PYKMPKQNGHZVBZ-PMACEKPBSA-N 492.402 5.105 0 40 JKAB O=C(OCc1cc(Br)cc2c1O[C@@H](c1ccccc1)OC2)c1cc(=O)c2ccccc2o1 9284520 DPWTWFRIYCLNRZ-VWLOTQADSA-N 493.309 5.520 0 40 JKAB Cn1cc([C@@H]2c3ccccc3C(=O)N2CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21 9289185 VTTCPXBHAJOTPD-DEOSSOPVSA-N 463.459 5.381 0 40 JKAB COc1ccc(-c2c(N)oc3cc(OCc4c(Cl)cccc4Cl)ccc3c2=O)cc1OC 9340392 DUAZPULRDIRPNP-UHFFFAOYSA-N 472.324 5.945 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)cc1 9369127 STVUHGYAFCKJQV-UHFFFAOYSA-N 470.620 5.217 0 40 JKAB CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(OCC)cccc3s2)cc1 9412119 RYERLPAHIFNKOL-UHFFFAOYSA-N 489.663 5.538 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C 9492346 IWNRPCGSBICIFB-HNAYVOBHSA-N 472.014 5.484 0 40 JKAB Cc1nn(Cc2ccccc2)c2sc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc12 9561885 HCOYBOHXKMZAFL-UHFFFAOYSA-N 484.547 5.436 0 40 JKAB CCCN(C(=O)c1ccccc1Br)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9606883 XSIHXBLICQRNEX-UHFFFAOYSA-N 483.475 7.677 0 40 JKAB CC[C@H]1CCc2sc(-c3nnc(S[C@H](C(=O)NC4CC4)c4ccccc4)n3C)cc2C1 9669436 WJWAMJFKMDZOMS-BTYIYWSLSA-N 452.649 5.171 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(C)cc1 9763629 SJFPYXSVZRVXLR-UHFFFAOYSA-N 484.621 6.058 0 40 JKAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCCc2ccccc2)cc1 9805484 ARRBLYCKDBHYJW-RUZDIDTESA-N 487.625 5.049 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)cc(Br)c1OC 10059404 WKAZQOPZGKIBMH-BLVKFPJESA-N 479.440 6.108 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 10186822 AXEYTFGWEFGVSD-UHFFFAOYSA-N 483.640 5.064 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12192605 MJSBKTGUIXMZQS-XNMGPUDCSA-N 462.977 6.770 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](NC2CCCCCCC2)c2ccccc2)sc2c1CC[C@H](C)C2 12565749 KVBUMQBUIHGSJX-UQBPGWFLSA-N 482.690 6.432 0 40 JKAB CC(C)c1ccc(NC(=O)CS[C@@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 12568582 KCIAUDGCAZNXOT-INIZCTEOSA-N 463.628 6.208 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)/C=C/c4ccc(Cl)cc4)cc3n2)cc1 12631129 YUKLOBVOTKJPKY-NTEUORMPSA-N 465.384 6.722 0 40 JKAB CC(C)(C)c1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 12638349 ZEGODTZYEDJJSL-UHFFFAOYSA-N 463.599 5.483 0 40 JKAB CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C 12659501 CYXPZJSOSYXEMC-NNJLBEARSA-N 455.683 5.942 0 40 JKAB biogenic O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 12790047 CLCMCFXIGBWGEH-HHHXNRCGSA-N 499.574 5.035 0 40 JKAB CCCc1ccc(-c2csc(NC(=O)CSc3nnc([C@H](C)Oc4ccc(F)cc4)o3)n2)cc1 12851117 FSWVIVLDKWKFHP-HNNXBMFYSA-N 498.605 6.156 0 40 JKAB O=C1O/C(=C\c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=C1c1ncc(C(F)(F)F)cc1Cl 12957298 UZUMZVODRZWTBP-NVMNQCDNSA-N 496.699 7.569 0 40 JKAB O=C(CSc1nnc(C2CCCCC2)o1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 13115292 JKPCBPROSOZUBO-LJQANCHMSA-N 470.982 5.834 0 40 JKAB CCCCNS(=O)(=O)c1ccc2c(c1)nc([C@@H](C)Oc1ccc(Cl)cc1C)n2CCCC 13148028 RWFWTFAMVVDWKM-GOSISDBHSA-N 478.058 6.017 0 40 JKAB Cc1ccc2cc(CN(C3CCCC3)[C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)c(=O)[nH]c2c1 13498575 DJFDDINYAMTDSH-AREMUKBSSA-N 488.611 5.152 0 40 JKAB O=c1[nH]c2c(cc1CNCc1ccc(Cl)cc1)c(-c1cccc(F)c1)nn2-c1ccccc1 13564742 MUNLUSUZJKELGW-UHFFFAOYSA-N 458.924 5.463 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584379 RSIKMXYCMDEGBM-UHFFFAOYSA-N 499.057 6.390 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@]1(/C=C/c2ccccc2)CC(=O)N1c1ccc(Br)cc1 13591948 WIHIUFBUSNOCLG-ZSNJSTEGSA-N 475.386 5.894 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccccc2F)s1 13759008 HOJGEHSGHXAIGK-IBGZPJMESA-N 469.925 5.385 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)cc1 13871331 LDUQXHLEWJZUPO-CYBMUJFWSA-N 498.958 5.921 0 40 JKAB CSc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 14135611 ULXWBFYSPKLMTH-UHFFFAOYSA-N 497.480 5.133 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(Cl)cc1Cl 14154400 GDWJIYOZFVQRAN-UHFFFAOYSA-N 481.426 5.549 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 14155327 QSDKTIOOLBJDOC-XMMPIXPASA-N 487.046 5.370 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14271362 MWRHINUXGQYCLO-UHFFFAOYSA-N 459.310 5.487 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14277502 IUKCGZRRSWLQAR-UHFFFAOYSA-N 495.387 7.791 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14277557 POFVECJRNRNTGN-UHFFFAOYSA-N 479.841 7.654 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1 14278728 RUHXXWBGKKWCDO-RUDMXATFSA-N 482.172 5.221 0 40 JKAB CC(C)OC(=O)C[C@@H](NC(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1)c1ccccc1Cl 14701777 PGPMSHORPYPHMH-JOCHJYFZSA-N 487.383 5.016 0 40 JKAB Cc1ccc(C)c(NC(=O)NCCCCCCCCCCNC(=O)Nc2cc(C)ccc2C)c1 14923469 KJBFPDZLODELAE-UHFFFAOYSA-N 466.670 6.984 0 40 JKAB COc1ccc(-c2nnc(SCCCn3c(=O)[nH]c4ccccc43)n2C2CCCCC2)cc1 15277385 BXHQRWFVQKNGLB-UHFFFAOYSA-N 463.607 5.284 0 40 JKAB Cc1ccc(N2C(=O)C(=O)[C@](C(=O)O)(C(c3ccccc3)c3ccccc3)[C@@H]2c2ccccc2)cc1 16292850 NPFKNCOPJQPVNK-DHIFEGFHSA-N 475.544 5.555 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ccccc1Oc1ccccc1 16490498 DYCXDAPGFRNIHM-UHFFFAOYSA-N 474.538 5.297 0 40 JKAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N(C)CC(=O)Nc1c(Cl)cccc1Cl 16635787 ZDBBGPMZUHDRJO-KRWDZBQOSA-N 470.400 5.158 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2Cl)CC1 16681540 GIZRWGINFOTIBF-UHFFFAOYSA-N 478.807 6.301 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3c(C)cccc3C)CC2=O)cc1 16902501 ITGWDLCFLDVHKG-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB COc1ccc(-c2cc3c(SCC(=O)Nc4ccc(C)cc4Br)nccn3n2)cc1 17025743 IAQHDVLHAHIRSF-UHFFFAOYSA-N 483.391 5.207 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1-c1ccc(Br)cc1 19927734 BBLSGWXDNWOGKC-UHFFFAOYSA-N 460.332 5.209 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)N3CCC(C)CC3)cc2)cc1 19938094 IMRSPGSIBGASQT-UHFFFAOYSA-N 492.641 5.028 0 40 JKAB C[C@H](CCc1ccccc1)Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 19939588 YBXPMDUPZXHHAI-GOSISDBHSA-N 473.646 5.388 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20044844 KVTPGAIYVRHMID-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 20493432 STTGVKWFNLZCCB-FQEVSTJZSA-N 497.375 5.729 0 40 JKAB COc1cc(CNCCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(Cl)cc1 22108791 GOPDECNXHRPXNZ-UHFFFAOYSA-N 496.036 5.175 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22429394 DOZSZFGDHOZIMO-HSZRJFAPSA-N 471.022 5.420 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430296 FPHZVSUMWGWPHB-VWLOTQADSA-N 450.604 5.075 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc([C@H](C)CC)ccc4o3)ccc2C)cc1 22706849 OCLWFEPABNTSCV-VQTJNVASSA-N 470.613 7.848 0 40 JKAB O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccccc1Sc1ccc(Cl)cc1 22920729 REIIRZUYQFOKER-UHFFFAOYSA-N 452.023 5.248 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nc2ccccc2n1-c1cccc(C)c1 24137597 BPTWLXZXAHNYEC-UHFFFAOYSA-N 460.559 5.032 0 40 JKAB CN(C[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21)C1CCCCC1 27527965 UGYDDGRDALACKB-LJAQVGFWSA-N 488.675 7.754 0 40 JKAB CCCOc1ccccc1C(=O)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 27664037 ZBMDFTITZNUENH-FQEVSTJZSA-N 488.005 5.218 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2nnc(-c3ccccc3-c3ccc(F)cc3)s2)c1 27914021 UETYLZYYAKWNNK-UHFFFAOYSA-N 461.562 6.461 0 40 JKAB Cc1cccc(Cn2cc(Br)c(NC(=O)COc3ccc(Cl)cc3Cl)n2)c1 27917327 RGJYEGCOFNEUHP-UHFFFAOYSA-N 469.166 5.327 0 40 JKAB CCCN(CC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1)Cc1nnc(-c2ccco2)o1 32738498 JAVOPWVSWNIRJQ-DEOSSOPVSA-N 464.953 5.101 0 40 JKAB COc1ccc(NC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2cccc(C)c2)cc1 32984557 LJTGTLNAGSPZGN-UHFFFAOYSA-N 492.622 5.810 0 40 JKAB CCOc1cc(-c2ccccc2)nc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc12 33292683 ZLQODQDBGUBMBX-UHFFFAOYSA-N 461.543 5.060 0 40 JKAB COc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCc1cccc(Cl)c1 33586360 SMUXUTNZTHYPOH-UHFFFAOYSA-N 468.844 6.098 0 40 JKAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)c1 33789423 AGRIQPCATLUUKF-UHFFFAOYSA-N 492.984 6.027 0 40 JKAB CCc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)cc1 35039544 RODATBKOAQELLW-HZHRSRAPSA-N 466.027 6.887 0 40 JKAB COc1cccc(Cn2cnc3c4ccccc4n(Cc4cccc(Br)c4)c3c2=O)c1 35400277 MKICHDRYAVINJG-UHFFFAOYSA-N 474.358 5.219 0 40 JKAB CC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNc3ccc4c(c3)OCO4)cc12 35533893 BOTKAUPSKJQOJX-UHFFFAOYSA-N 450.926 5.006 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3cc(Cl)ccc3OC)s2)cc1 39753322 FHHFHOBLDLPFEX-UHFFFAOYSA-N 494.960 5.380 0 40 JKAB O=c1c2nnc3c(-c4ccc(Cl)cc4)cnn3c2ccn1CCc1c[nH]c2ccc(Cl)cc12 40392475 HFCFCRCYEGWBTG-UHFFFAOYSA-N 475.339 5.137 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(OC)cc1 44901790 DXRGVKZVONAPAN-IGKIAQTJSA-N 460.599 5.351 0 40 JKAB O=C(CCCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Cl)Nc1ccc(F)cc1 46086666 NDLICMINIZNECD-UHFFFAOYSA-N 493.391 5.364 0 40 JKAB CCOc1ccccc1-c1nc(CN(c2ccccc2OC)S(=O)(=O)c2ccccc2C)c(C)o1 48989880 MWHZCAXPDOMVTL-UHFFFAOYSA-N 492.597 5.761 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(S[C@@H](C)C(=O)Nc4nccs4)sc3c2)c1 59489618 FDEIUFGLHJECFZ-ZDUSSCGKSA-N 454.602 5.433 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3cccc(Br)c3)no2)nn1-c1ccc(F)cc1 64949991 IHHQNWZJYNEICX-UHFFFAOYSA-N 463.266 5.004 0 40 JKAB CN(C)c1ccc(-n2c(SCc3ccccc3C(F)(F)F)nc3ccccc3c2=O)cc1 67259097 LGSPRBPPLYHTFE-UHFFFAOYSA-N 455.505 5.763 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 71405099 RPYJMFAWPDHBGJ-AUJBFMOVSA-N 478.658 5.255 0 40 JKAB COc1c2c(cc3c1[C@@H](c1ccccc1)CC(=O)O3)/C=C/CCCC(=O)CCC[C@H](C)OC2=O 79191214 KAIDUUNCYDXEDE-UXKGBGQZSA-N 462.542 5.618 0 40 JKAB O=C(Oc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1 100398201 CSIIJKOWRCATDR-ZPMCFJSWSA-N 494.374 6.286 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccc(OC)cc4)C3=C(O)C2)cc1 100426151 GGKBNWKSBJRMBA-LGGPFLRQSA-N 468.553 6.274 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 100688928 DECWPTMALFXWDM-QUAHOIDUSA-N 497.554 5.115 0 40 JKAB CCOC(=O)c1c(NC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2c1CCCC2 100812097 XMBJXZAQNNQQFD-CFYSCFQDSA-N 466.441 5.476 0 40 JKAB CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101181267 BTIOOIGGHNJAGI-BDTNDASRSA-N 450.947 5.113 0 40 JKAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(OCC(=O)c4ccc(-c5ccccc5)cc4)c3)C(=O)[C@H]21 102083157 IKRDZNAZIPOOQQ-MNJVUJALSA-N 463.533 5.317 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 102717965 GOKQVEOIHKKPNE-ACRUOGEOSA-N 483.749 5.154 0 40 JKAB COc1ccc(CN2C(=O)/C(=C/Nc3cc(Cl)cc(Cl)c3)c3ccccc3C2=O)cc1 103004878 NSGXJFZPQFXCSU-LPYMAVHISA-N 453.325 5.638 0 40 JKAB CC1=C[C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N2c2ccc(Cl)cc21 104170312 MADIIQGSOCQSKO-LNRXMEIDSA-N 483.395 5.389 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC 106682872 RMJBGOVQOOOXSB-ZDLGFXPLSA-N 496.368 5.180 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccccc1 106708889 JFWNKKUFHAUTCW-IWIPYMOSSA-N 494.012 6.863 0 40 JKAB Clc1ccc(COc2ccc3ccccc3c2CNc2ccc(Br)cc2)c(Cl)c1 107041452 RWBVIFIBMALGJK-UHFFFAOYSA-N 487.224 8.100 0 40 JKAB O=c1/c(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)sc2nc3ccccc3n12 107544805 RAMOELWKVOGRMQ-JAIQZWGSSA-N 487.795 5.996 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1sc2cc(Cl)ccc2c1Cl 107732951 UDZRWQVJDWENNK-UHFFFAOYSA-N 484.644 7.295 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1OC 108936983 CNNWHWJCPOTQFM-UHFFFAOYSA-N 474.966 5.027 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 222481373 SVBKSTYPMBLRBR-MUAVYFROSA-N 486.656 5.939 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 222621585 OUUMMJPQOKUBCO-XUZZJYLKSA-N 452.639 5.128 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222748714 GCXRTDWTOYREIF-MRXNPFEDSA-N 451.394 5.013 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc4ccccc34)ccc2C)cc1C 222849626 ZKFNDRNEQISVKX-UHFFFAOYSA-N 458.583 5.496 0 40 JKAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 222995781 GCBGHJGUYFKCFJ-DHIUTWEWSA-N 455.027 5.070 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223145639 KTWLENYWCMLQPZ-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223303146 IKWROCBSRPSFBZ-FUFSCUOVSA-N 470.657 5.736 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 223319569 NYJHDXVBHJYIPC-RBJSKKJNSA-N 488.697 6.032 0 40 JKAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223362615 KTELORQOHYMXOU-MHZLTWQESA-N 472.972 5.562 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 223426250 CROFGSLVUWLTKF-KRWDZBQOSA-N 497.488 5.569 0 40 JKAB CCCc1ccc(OCCNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 223476912 UBSNHKGNDLIKNT-UHFFFAOYSA-N 494.657 5.153 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223814864 NNSDAKXKVAJBGA-KRWDZBQOSA-N 479.473 5.703 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223876199 BSZSUODGWMXYGC-BJKOFHAPSA-N 471.538 5.231 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 223896345 OWSPZWAVMCJAPD-JOCHJYFZSA-N 499.479 6.089 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 223916662 STAUHECJASOBRE-IBGZPJMESA-N 451.032 5.176 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(Cl)c1 223922750 FWTLXCVMQMLACC-CQSZACIVSA-N 473.853 5.433 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 224286360 MFUVLFTUSPAIGS-VWLOTQADSA-N 483.439 5.702 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccc(OC)cc1 224604967 LGUBMFVLPXWIIS-UHFFFAOYSA-N 474.601 5.252 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224620831 UXGVLKJUPAQGSW-VWLOTQADSA-N 452.639 5.251 0 40 JKAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 224807153 QEVNNYRKTVUTIN-SSEXGKCCSA-N 499.680 5.377 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224814874 JFLSGPLAXYBAKQ-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224833826 QHKZKJKIEWGTOE-SSEXGKCCSA-N 482.668 5.853 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224874417 APTYLNHUAJOJGA-GOSISDBHSA-N 477.432 5.547 0 40 JKAB Oc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878424 GMJIXCNBMSIJQQ-GOTSBHOMSA-N 462.962 5.114 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1Cl 224954668 QFFINBODBBWTKN-XZOQPEGZSA-N 453.011 5.837 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)NC2CCCCC2)cc1 225183481 UCNLNIQFBJIZMV-AREMUKBSSA-N 469.069 6.091 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 225184582 FLSRWCLVGJHUCQ-XMMPIXPASA-N 475.460 6.182 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1C 225201395 MILSEHJJWNJOFR-LJQANCHMSA-N 491.495 5.324 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(F)cccc1Cl 225313685 RGDNFLVMIKGTAW-MHZLTWQESA-N 495.038 5.886 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 225487565 ZHHKIUSMWUSRQF-SANMLTNESA-N 497.010 5.414 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225607039 RUXIYLKHJAOHTB-DWACAAAGSA-N 491.075 6.584 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)ccc1Cl 225626432 ROQXREAENGUCLW-OAHLLOKOSA-N 471.812 5.276 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)N[C@H](C)CC)cc1 225691056 CSWQSGMXVWLOKK-KOSHJBKYSA-N 477.476 6.211 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225746056 VVYJPSYNJYGYJG-MUUNZHRXSA-N 456.630 5.258 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)c1cccc(OCc2ccccc2Cl)c1 225777061 VBIHKXWZIOBBTN-UHFFFAOYSA-N 480.844 6.889 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc(Br)c1O 226243425 ZQRRFDMRHVYKOU-QPJJXVBHSA-N 467.146 6.682 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCC2(CC1)CO[C@@H](Cc1ccccn1)C2 257212758 CEUXYBKAPDPOAO-SANMLTNESA-N 460.549 5.054 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)O[C@H]2CCCC[C@H]12 257231114 GFHSNOSGSXLACY-MLNNCEHLSA-N 451.916 6.107 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cc(F)cc(F)c2)Cc2cccc(Cl)c2)C1 257278856 ODYDGMKVLCKONL-JWQCQUIFSA-N 486.946 5.002 0 40 JKAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@H](Cc2ccc3cnccc3c2)C1 257286255 PKXNDNNCNWMRDB-HSZRJFAPSA-N 470.544 5.284 0 40 JKAB CC[C@H](NC(=O)[C@H](CC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 260793598 LPSYJUOXVHWNPW-PMACEKPBSA-N 487.449 5.123 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2C)c1 408545624 LTGXMCWDFVDWHL-UHFFFAOYSA-N 486.593 5.936 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccccc1Sc1ccccc1 408562200 XYFYNVXZYWIDKW-GOSISDBHSA-N 462.596 5.297 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)ccc1OCc1cccc2ccccc12 408609053 NQTOKBYKQGEFCI-UHFFFAOYSA-N 452.381 7.736 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OCc1ccc(Cl)cc1 408613856 WOHNWEZHWMLHSH-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1Cl 408640406 AXOKKBYQXIMOMK-GASCZTMLSA-N 493.774 5.062 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 408646428 PBPXQYCIKRQWPV-UHFFFAOYSA-N 495.362 6.403 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccccc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 408673764 UZNCKLXQDZPOGA-UHFFFAOYSA-N 467.352 6.171 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(NC(=O)c4ccccc4)cc3)C(=O)[C@H]2C1 408685793 RMYPDHVTYFSSFY-UPVQGACJSA-N 479.536 5.037 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(Cl)c3C)n2)cc1C 408693719 CLASXQRGOKWGHB-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB O=C(COC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1 408699254 VUAVHWLXZHZPSE-UHFFFAOYSA-N 470.287 5.420 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3OC)ccc21 408700850 MXHRGDKXUXFLJZ-UHFFFAOYSA-N 491.613 5.250 0 40 JKAB O=C(O)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703057 DLVSKLNUYKBOBR-HSZRJFAPSA-N 466.946 5.065 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1 408923452 CSQYILPFVOXRKB-UHFFFAOYSA-N 472.698 6.113 0 40 JKAB CCOC(=O)N[C@H](CC(=O)Nc1ccc(I)cc1C(C)C)c1ccccc1 408981985 XACBIGLEJUHRIV-LJQANCHMSA-N 480.346 5.231 0 40 JKAB COc1cc(/C=C2/N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccccc1C 409002809 AYDDSCJJJGMAQK-UDWIEESQSA-N 477.900 5.229 0 40 JKAB C[C@@H](NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 409060216 ZTLFWCZDKHWIPM-QGZVFWFLSA-N 477.413 5.062 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nnc2-c2ccccc2)cc1 409096095 JRPDRCOPAYNHQH-UHFFFAOYSA-N 483.424 6.534 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3F)c3ccccc23)C(=O)N1c1cccc(Cl)c1 409126432 FZPRZFROFUFNFV-OYKKKHCWSA-N 492.959 6.754 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccc(Cl)cc4)c3)C2=O)c1 409151630 IDJVIIOGAVZOGA-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O)Nc1ccc(Cl)cc1 409151721 HGTGCRGIDIPDQB-HYARGMPZSA-N 478.957 5.594 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O 409156999 VCZOJWAIROQFTJ-OEAKJJBVSA-N 476.529 5.388 0 40 JKAB CC(C)c1cc(I)ccc1NC(=O)CSc1nnc(-c2ccccc2)o1 409160193 SYMRVAOUVMLREM-UHFFFAOYSA-N 479.343 5.195 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)c2)o1 409178037 IHTJHMTWCWCBJX-UHFFFAOYSA-N 452.677 5.515 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OC(C)C 409181787 DWWSRAYUIHDLGT-LPYMAVHISA-N 468.575 5.164 0 40 JKAB CCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(Cc2ccccc2OC)n1 585263411 GLZAKPCRACKIRY-UHFFFAOYSA-N 460.505 5.439 0 40 JKAB CCCOc1cc(OC)ccc1-c1ccc(C(=O)O)c(CCCOc2cc(C)c(Cl)c(C)c2)n1 585265785 RJMWWSSZEKDGIP-UHFFFAOYSA-N 483.992 6.526 0 40 JKAB CCc1ccccc1NC(=O)COc1cccc([C@@H]2OC[C@@H](c3cccc(Cl)c3)C[C@H]2C(C)C)c1 585293438 WVBIEZJHPKUFLO-LFERIPGTSA-N 492.059 7.437 0 40 JKAB Cc1ccccc1OCC(=O)N1CCCCCCN(C)C(=O)c2ccccc2OC[C@@H]1CC(C)C 643583721 GPKJRWIQKSIWMN-DEOSSOPVSA-N 480.649 5.342 0 40 JKAB O=C(Nc1ccc(Nc2ccc(F)cc2F)c(Br)c1)c1ccc(OC(F)(F)F)cc1 1615055548 CIMQZYFLRWZDMH-UHFFFAOYSA-N 487.222 6.622 0 40 JKAB CC1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2C(F)(F)F)CC1 1857523674 VVJSZYWIEBDKTC-UHFFFAOYSA-N 461.528 5.026 0 40 JKAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)c(Cl)cc2Cl)cc1C 645198 CSIAJISZQMLILZ-UHFFFAOYSA-N 455.407 5.427 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N[C@@H](C)c4ccccc4)c(Cl)c3N2)cc1 674827 SNHDYHLIIMHQCQ-MORSLUCNSA-N 478.902 5.696 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1C 686732 XRFAGYYWDMYQQY-UHFFFAOYSA-N 455.996 5.298 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccc(OC)cc3n2)sc2c1CCC2 703657 FWJUGNPTKFVCMN-UHFFFAOYSA-N 456.589 5.010 0 40 JKAB COc1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 720652 BSTZDIIXUGXFCU-XZOQPEGZSA-N 491.893 6.220 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)N[C@H](C)c3ccccc3)cc12 878465 MPAHEVOLSOWVLH-HXUWFJFHSA-N 456.615 5.178 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCC1 885268 PYQZAGJEJHSDIL-UHFFFAOYSA-N 463.603 5.073 0 40 JKAB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21 886967 KJMJFXJHZYCUKD-UHFFFAOYSA-N 487.654 6.140 0 40 JKAB COc1cc2cc(CN(C(=S)Nc3ccc(C)cc3)C3CCCCC3)c(=O)[nH]c2cc1OC 895351 PWRKWDRQZJQMFB-UHFFFAOYSA-N 465.619 5.385 0 40 JKAB COc1ccc(C(=O)CN2C(=O)CN=C(c3cccc(Cl)c3)c3c2sc(C)c3C)cc1 924579 KQIFSSJGXHZOJW-UHFFFAOYSA-N 452.963 5.094 0 40 JKAB COc1ccc(-c2csc(N(Cc3ccco3)C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1 929173 MTZQOZDQFKBLNI-UHFFFAOYSA-N 480.542 5.285 0 40 JKAB Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)CC(C)(C)C 1238233 OXHVLSHPKMEHSB-UHFFFAOYSA-N 491.613 5.354 0 40 JKAB COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 1331699 FCRBSJLCMAOLSJ-HHHXNRCGSA-N 488.584 5.529 0 40 JKAB CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1C[C@H](c1ccccc1)S[C@@H]2c1ccccc1 1755745 YCAXOZNSFVNYDO-ZJSXRUAMSA-N 479.667 7.029 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(Br)c2)sc2c1CC[C@H](C)C2 1783216 DITZFTSAYDNNBX-STQMWFEESA-N 466.397 5.218 0 40 JKAB CC(C)Oc1ccc(-c2csc3ncn([C@H](C)C(=O)OCc4ccccc4Cl)c(=O)c23)cc1 1784796 MPQFTEULBFFIBC-MRXNPFEDSA-N 482.989 5.870 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(OC)cc4)c3)nc2c1 1862391 LNIYIQJPQDOSBY-OAHLLOKOSA-N 494.016 6.797 0 40 JKAB CCOC(=O)C1=C[C@@]2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)N(CC)c1ccccc12 2060899 GUIASQRDXQIVKM-DEOSSOPVSA-N 489.684 5.791 0 40 JKAB O=C(OCc1ccc(Br)cc1)c1ccc(COc2ccc(Br)cc2)cc1 2079669 MTULVKQPGYKGMD-UHFFFAOYSA-N 476.164 6.148 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)c4c(C)n(C)c5ccccc45)ccc23)cc1 2095349 VROXEOUDTGBAOV-UHFFFAOYSA-N 467.521 5.839 0 40 JKAB biogenic COc1ccc(-c2cc(OC(=O)c3cccc(Br)c3)c3c(C)oc(C)c3c(=O)c2)cc1 2105317 NJEGSPFBAZMXNT-UHFFFAOYSA-N 479.326 6.067 0 40 JKAB biogenic CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccccc3Cl)CC(=O)N21 2108692 ZXUURVPIQBGDBY-RBJSKKJNSA-N 499.998 5.105 0 40 JKAB biogenic CCCCCOc1c(OC)cccc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1 2143075 GNYSCSLTDPRJQB-JOCHJYFZSA-N 453.608 5.004 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccc(-c2ccccc2)cc1 2234361 PSDPQZZFEZXNTB-UHFFFAOYSA-N 452.539 5.623 0 40 JKAB aggregator COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(F)cc2)n2nc(SC)nc2N3)cc1 2245053 CIYUSMYCHUKVAY-DNQXCXABSA-N 472.545 5.708 0 40 JKAB CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(=O)Nc3ccc(F)cc3F)cc12 2247864 FIKFFJAQVPGVBA-UHFFFAOYSA-N 478.495 5.470 0 40 JKAB COc1ccc(OCC(=O)Nc2c(C(=O)c3ccc(OC)c(Cl)c3)oc3ccccc23)cc1 2255375 TTZKBFMSRKDWPX-UHFFFAOYSA-N 465.889 5.352 0 40 JKAB CCCn1c(SCC(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2342111 QLTZNWGXJFYTAN-UHFFFAOYSA-N 473.642 5.809 0 40 JKAB CCCCOC(=O)c1ccc(-n2c(N)c(C(=O)O[C@@H](C)CC)c3nc4ccccc4nc32)cc1 2414659 BGKGMCRYTKUXFZ-INIZCTEOSA-N 460.534 5.068 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccc(Cl)cc2)cc1 2431955 ZJMWFQBEZDBJJE-UHFFFAOYSA-N 462.977 6.365 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2ccc(Cl)cc2)cc1 2454240 BJVBHVHLPFJQRD-UHFFFAOYSA-N 482.968 5.775 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 2638797 IAHLMHNNDSCHDY-UHFFFAOYSA-N 452.576 5.070 0 40 JKAB O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 2755750 HESQQIURRLPGSE-UHFFFAOYSA-N 480.425 5.051 0 40 JKAB CCN(CC)P(=O)(C(Cl)(Cl)Cc1ccccc1)C(Cl)(Cl)Cc1ccccc1 3065280 BQGFIHGZBQXXTM-UHFFFAOYSA-N 467.204 7.355 0 40 JKAB O=C(Oc1nc2ccccc2n2c(-c3ccccc3Br)nnc12)c1ccccc1Cl 3187907 YULAWGBKNDVJDU-UHFFFAOYSA-N 479.721 5.580 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1c(Cl)cccc1Cl 3241065 WLXQFLAGZRATSX-UHFFFAOYSA-N 457.338 6.066 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)CCCCC2)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 3266506 QDTJSUBMHPIKNX-MRXNPFEDSA-N 489.572 5.950 0 40 JKAB CC(C)c1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN2CCC[C@H](O)C2)c1=S 3277908 BGWDJDWMQUDSLE-KRWDZBQOSA-N 477.461 5.915 0 40 JKAB CC(C)CCn1c(SCC(=O)OC(C)(C)C)nnc1-c1cc(-c2ccccc2)nc2ccccc12 3418121 YKVLLDTUELHPSO-UHFFFAOYSA-N 488.657 6.640 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2C)cc1 3530466 HXLACPKPNSCCJL-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1nc(Cl)nc(N(c2ccccc2)c2ccccc2)n1 3664459 SWINAHNLTWFQSI-UHFFFAOYSA-N 496.995 5.762 0 40 JKAB CS(=O)(=O)c1nc(Oc2cccc(C(F)(F)F)c2)cc(Oc2cccc(C(F)(F)F)c2)n1 4107579 DWFGAWPVZKODGQ-UHFFFAOYSA-N 478.370 5.502 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)S[C@H](c2ccccc2)C[C@]1(O)c1ccccc1 5495828 FYUJQPOIMOOAFC-OEKFVFTMSA-N 450.603 6.993 0 40 JKAB COC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccccc4)c3c2N)cc1 6246336 YQERDVLCIGFNAD-UHFFFAOYSA-N 493.588 6.560 0 40 JKAB Nc1c(C(=O)Nc2ccccc2Cl)sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c12 6474257 LZCYUHPXRIXIAM-UHFFFAOYSA-N 490.415 7.772 0 40 JKAB CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccccc2)c2cc(Br)ccc21 6500491 HFZGPAFTKMZSHJ-PGMHBOJBSA-N 486.369 5.445 0 40 JKAB Cc1cc(Br)cc2c(C(=O)OCC(=O)c3cccs3)cc(-c3ccccc3)nc12 8384132 HYOZTBWNOKTDFV-UHFFFAOYSA-N 466.356 6.074 0 40 JKAB COc1ccc(-c2c(C)c(-c3ccccc3)n(-c3ccccc3)c(=S)c2C(=O)c2ccccc2)cc1 8384944 FKONUEAQYBPDEE-UHFFFAOYSA-N 487.624 8.089 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3c(OCc4ccccc4)ccc4ccccc34)C2=O)cc1 8439249 UMYRBCVYSKVTBG-WPWMEQJKSA-N 465.574 6.964 0 40 JKAB CN(C)c1ccc(NC(=O)C2(N(Cc3ccccc3F)C(=O)Cc3ccccc3)CCCCC2)cc1 8694452 RZHHKDYFAXCPRC-UHFFFAOYSA-N 487.619 5.805 0 40 JKAB CC(C)c1ccc2c(c1)[C@]1(C)CCC[C@@](C)(CNC(=O)c3sc4ccccc4c3Cl)[C@@H]1CC2 8869570 KJZLUKGAQLRODD-GHPJVDHGSA-N 480.117 8.118 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)COc2ccc(Cl)cc2)cc1 8877575 AADVMRCPPYBNHD-RUZDIDTESA-N 496.003 5.503 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc2oc(-c3cccc(F)c3)nc2c1 8900067 VWCURSPWTFEROP-RMKNXTFCSA-N 493.321 7.853 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(NC(C)=O)cc3)n2C2CCCCC2)cc1 8919483 ORPSVVQJSUJBQO-UHFFFAOYSA-N 464.591 5.392 0 40 JKAB Cc1ccc(CN2CCC(C(=O)NCCSCc3ccc(Cl)cc3Cl)CC2)cc1 9063130 PYMYZSRNLLGNNF-UHFFFAOYSA-N 451.463 5.563 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccccc1 9076225 URCQKPGJSXGRIT-QFIPXVFZSA-N 498.435 5.567 0 40 JKAB COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1OC 9159446 ULABSGKNSQAIOJ-MUEKUWCCSA-N 493.431 5.317 0 40 JKAB CC[C@H](c1nnc(SCC(=O)N2CC[C@H](C)Sc3ccccc32)n1Cc1ccccc1)N(C)C 9173559 AWWSWVYVGAVFBK-PZJWPPBQSA-N 495.718 5.349 0 40 JKAB Cc1cccc(-c2noc(CN(C(=O)COc3cc(C)c(Br)c(C)c3)C(C)C)n2)c1 9227070 XWTSCFXYZLBMQF-UHFFFAOYSA-N 472.383 5.240 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O 9262519 NJCHJAKJXYHRDF-HYARGMPZSA-N 477.973 5.331 0 40 JKAB Cc1ccccc1-n1c(/C=C/c2ccccc2Cl)nc2ccc(I)cc2c1=O 9271906 UCNCTGWEQXEGPT-JLHYYAGUSA-N 498.751 6.123 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 9283719 FWQDLICETBXDLT-UHFFFAOYSA-N 457.599 5.607 0 40 JKAB COc1cccc(-n2c(-c3ccccc3)cnc2SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c1 9338169 JHIJPLYEDDWCDT-UHFFFAOYSA-N 486.597 5.087 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 9355570 NMUIIJGSBOWBFG-RBSBEOHCSA-N 497.425 8.448 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2cccc3cccc(Cl)c23)CC1 9375863 CNFUECTWGYDDDT-UHFFFAOYSA-N 482.989 5.191 0 40 JKAB Cc1cc(C(=O)CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)c(C)n1C[C@@H]1CCCO1 9416284 WZPCAYHCHUKRPB-HNNXBMFYSA-N 485.656 5.285 0 40 JKAB CCc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3N2)cc1 9435508 DLSFSTAITKHJPP-IFMALSPDSA-N 454.496 5.699 0 40 JKAB Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)c1 9467888 PHRBAYVWBBCMNX-HXUWFJFHSA-N 477.659 5.648 0 40 JKAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(-c2ccc(N3CCC(C)CC3)nn2)cc1 9480834 HELHQOFINQCTSY-UHFFFAOYSA-N 469.614 6.064 0 40 JKAB O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1ccc(OCc2ccccc2)cc1 9497622 QFTYQMWGMWNEKU-UHFFFAOYSA-N 481.581 5.184 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 9499894 QHEPEIQNSLLXQL-UHFFFAOYSA-N 454.526 5.066 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccccc1F 9570947 OGZUHOMELFZMOH-UHFFFAOYSA-N 452.942 5.381 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1 9632607 IEKVMPZIUKHWEI-UHFFFAOYSA-N 478.961 5.356 0 40 JKAB O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 9731106 JEGLQMDWQDDPPI-UHFFFAOYSA-N 450.519 6.581 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)c1 9750014 IIWCHMWDERTHEL-UHFFFAOYSA-N 475.595 5.600 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(O[C@@H](C)CC)cc2)sc2c1CCCC2 9846265 PGRQQSKZFWLMLH-AWEZNQCLSA-N 460.621 5.108 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccc(OCc4ccccc4)cc3)cc(C(F)(F)F)c12 9948849 GSVOCUHRLVISLK-UHFFFAOYSA-N 459.471 6.994 0 40 JKAB CC(=O)Nc1cc(-c2csc(C)n2)ccc1OCC(=O)N[C@@H](C)c1ccc2ccccc2c1 9952099 HPONDCOGDOEZIC-INIZCTEOSA-N 459.571 5.486 0 40 JKAB COc1cc(OC)cc(-c2nnc(SCc3cn(-c4ccccc4)nc3-c3ccccc3)o2)c1 9961245 LCJHUCVVGKZTFA-UHFFFAOYSA-N 470.554 5.899 0 40 JKAB O=C(CCCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 10023697 HWZKJINXDILBOU-UHFFFAOYSA-N 451.523 5.069 0 40 JKAB O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1ccc(N2C(=O)CCC2=O)cc1 11617431 BELDEVPPFSMHBS-UHFFFAOYSA-N 469.522 5.508 0 40 JKAB COc1ccc(Oc2cncnc2-c2ccc(OCc3c(F)cccc3Cl)cc2O)cc1 11866351 BULPPGLYWMLGAV-UHFFFAOYSA-N 452.869 6.022 0 40 JKAB biogenic Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c1 11916071 WLIFUVDIZXGREY-UHFFFAOYSA-N 495.491 5.672 0 40 JKAB COc1ccc(OC)c2c1[C@@H]1CCCC[C@@H]1O[C@@H]2c1cccc(NC(=O)c2cccc(C)c2OC)c1 12462959 ZVCZEKJNLGZTLU-XZFDQLJLSA-N 487.596 6.419 0 40 JKAB Cc1ccccc1CCN(C(=O)Cc1c[nH]c2ccccc12)[C@@H](C(=O)NC1CCCCC1)c1ccco1 12475854 UUQPWKIEJTUUTL-SSEXGKCCSA-N 497.639 5.873 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 12476145 FPHOZMZJULXWIG-RUZDIDTESA-N 450.604 5.411 0 40 JKAB COc1ccc(Nc2ccc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)cc2)cc1 12536373 LQEJCEARELPGNN-UHFFFAOYSA-N 462.509 5.390 0 40 JKAB CN1/C(=C\C=N\Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])C(C)(C)c2ccccc21 12556061 OAHYLLLUHYTVDA-IUYWIDLLSA-N 491.573 5.105 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]32CCOC(C)(C)C2)c(OC)c1 12660833 KJIFKNUOHPRAEM-HYBUGGRVSA-N 487.394 5.295 0 40 JKAB biogenic CSc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccoc2C)n1Cc1ccccc1 12787652 GUQNYTUQJGBFMY-KRWDZBQOSA-N 464.616 5.736 0 40 JKAB CCCCC[C@H](CC)NC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12863606 ZBQKSUCEUYOEIE-SLQAJWMNSA-N 486.616 5.497 0 40 JKAB biogenic CN(CC(=O)Nc1ccccc1Cl)Cc1csc(-c2cccc(Br)c2)n1 12989980 DLARJDSCDMQRML-UHFFFAOYSA-N 450.789 5.297 0 40 JKAB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CCC2 13014775 UXWDHXJPWLTRDR-XWRJXSCISA-N 458.558 5.556 0 40 JKAB CCOc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13025758 DPMQWHYBPHAGST-DEOSSOPVSA-N 450.510 5.264 0 40 JKAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c(C)n1CCc1ccc(Cl)cc1 13073360 WCCYHQZIQVDCCR-SANMLTNESA-N 496.032 5.029 0 40 JKAB C[C@@H](OC(=O)/C=C/c1cccc(Br)c1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13074691 WKXFZYLYKNKJQK-FZKGZDJFSA-N 493.329 5.434 0 40 JKAB CC(C)c1nnc2n1N[C@@H](c1ccc(F)cc1)[C@H](C(=O)c1ccc(C3CCCCC3)cc1)S2 13150402 VWPLVMRPXSUWIV-LADGPHEKSA-N 464.610 6.230 0 40 JKAB Cc1ccc([P@](=Nc2ccc(SC(F)F)cc2)(N(CCC(C)C)CCC(C)C)C(C)(C)C)o1 13305785 IJSSGYIZIXOVFA-YTTGMZPUSA-N 498.664 9.169 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C(C)=O)cc2)cc1 13498277 LCGFMYYXOPJRGV-MUUNZHRXSA-N 488.653 5.889 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499528 UEYNDHACKFPWLU-SANMLTNESA-N 488.636 5.449 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2)cc1 13566762 KTWIAGLOVTWTKS-UHFFFAOYSA-N 476.508 5.417 0 40 JKAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccccc3)cc2)n2c(nc3ccccc32)N1 13634878 JHMJXCNAGWDXSP-HHHXNRCGSA-N 467.569 6.248 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c(C)n1[C@@H]1CCS(=O)(=O)C1 14240883 XLNHCRBZRHOEEX-HXUWFJFHSA-N 491.638 5.050 0 40 JKAB O=C(NC(=S)Nc1cccc(Br)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14269962 QBKCFLYQUBONFD-UHFFFAOYSA-N 470.175 6.143 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 14413295 MCBJYFNWNUAKNT-UHFFFAOYSA-N 471.022 5.901 0 40 JKAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1Cc1ccc(Cl)cc1 16031533 FVTHLJDYOKXTBC-IZZNHLLZSA-N 483.999 5.291 0 40 JKAB biogenic NC(=O)CSc1nnc(COc2ccccc2-c2ccccc2)n1-c1ccccc1C(F)(F)F 16097315 POFJCRPHXPEODF-UHFFFAOYSA-N 484.503 5.110 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cccc(OC(C)C)c4)cc3n2)cc1 16193176 QBHHODVHTMMYKB-UHFFFAOYSA-N 462.981 6.456 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)N1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1 16385061 SOPUNIHXGKCQOI-UHFFFAOYSA-N 476.191 6.072 0 40 JKAB C[C@H](NCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12)C12CC3CC(CC(C3)C1)C2 16576101 VAZGFFYCMXRIAG-JXBUFBJBSA-N 460.061 7.767 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 19856765 YKQKCQSDDKLGGG-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)c1 20040678 SFAUSHKZYGYAND-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB COc1ccc(C(=O)Nc2ccc(SCc3nnc(-c4ccccc4)o3)cc2)cc1Br 20258419 GGAKMCWBYAPGEV-UHFFFAOYSA-N 496.386 6.052 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@@H](CC)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 20491307 YYHVMTBSATVSOO-QFIPXVFZSA-N 487.021 5.202 0 40 JKAB C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1 20572272 YHJHBLRPKIHXEV-HNNXBMFYSA-N 473.570 5.304 0 40 JKAB Cc1cccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc23)c1 20573892 DFMBMOSUWDUZHV-NDEPHWFRSA-N 485.609 5.037 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(OC)c(OC)c2)cc1 20970217 SRFFTFBLSHASIN-AREMUKBSSA-N 468.557 5.544 0 40 JKAB Cc1cc(C)cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](c4ccccc4)C(=O)N23)c1 21053044 NBZZTPIQWWFCSE-HSZRJFAPSA-N 454.555 5.007 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2Cl)CC1 21124131 SRPIUSSURYHIKP-UHFFFAOYSA-N 458.002 5.074 0 40 JKAB Clc1ccc(COc2cccc(CNCCCSc3nnnn3-c3ccccc3)c2)cc1 22108905 SMTSRCSGDNWBFH-UHFFFAOYSA-N 466.010 5.167 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2cc(Cl)cc(Cl)c2)cc1 22277072 JXOTYZAWHAEUCR-UHFFFAOYSA-N 499.419 6.289 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)C)cc2Br)c(Cl)c1 22533455 IDIPUUPNYHLNOT-UHFFFAOYSA-N 454.748 5.420 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 22711941 KGABXKOEZSZJPM-UHFFFAOYSA-N 475.614 5.277 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccc(OC)cc2)cc1 22746086 TVURFSPSDUOKBS-UHFFFAOYSA-N 488.367 5.791 0 40 JKAB O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccc(SC(F)(F)F)cc1 23194776 WFEZLDHLGYEQKR-UHFFFAOYSA-N 458.508 5.413 0 40 JKAB CCCCNC(=O)CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1 24093477 JBSMHZLZYHUURM-UHFFFAOYSA-N 469.577 5.423 0 40 JKAB CCN(C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1)c1ccc(F)cc1 24220047 GNJSNHZNOMXUTE-UHFFFAOYSA-N 451.505 5.347 0 40 JKAB COc1ccc(NC(=O)CCc2ncc(-c3ccccc3Cl)o2)cc1OCc1ccncc1 25851964 MDDPEQYUVUAUJI-UHFFFAOYSA-N 463.921 5.549 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(Cl)cc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1C 27299750 LPIODRZQHFEDPP-UHFFFAOYSA-N 494.038 7.934 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Oc2ccccc2)cc1 28208500 GBGOPKLOZMAQNY-UHFFFAOYSA-N 452.576 5.081 0 40 JKAB CCN(CC)[C@@H](CNC(=O)c1nc(SC)ncc1Br)c1ccc(C(C)(C)C)cc1 28290882 AISQWNULFQMEBI-SFHVURJKSA-N 479.488 5.071 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(CN2CCCc3ccccc32)cc1 30849295 QVYUOMXWCPBMGK-UHFFFAOYSA-N 465.553 5.415 0 40 JKAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Cl)cc3)N(c3cc(C(F)(F)F)ccc3Cl)[C@H]2C1 32639677 ATTHZVOVBYUFEF-WBVHZDCISA-N 495.375 5.287 0 40 JKAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 32847846 IABCPTVVMRODIS-UHFFFAOYSA-N 459.917 5.104 0 40 JKAB COc1ccc([C@H]2CCCN2C(=O)c2sc(COc3ccc(F)cc3)nc2C)c(OC)c1 32898866 DCTUOKZQHUKFNC-HXUWFJFHSA-N 456.539 5.164 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 33732754 WKYQGCWLDDFUKX-NRFANRHFSA-N 486.041 5.118 0 40 JKAB CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@@]21C 33972762 OOLLAFOLCSJHRE-KDBCEVQTSA-N 475.629 5.543 0 40 JKAB biogenic Cc1ccc(-c2ccc(OC(=O)CCN3C(=O)S/C(=C/c4cccs4)C3=O)c(C)c2)cc1 34697372 UTXJDVAQYPBERQ-PXLXIMEGSA-N 463.580 6.064 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2CC(=O)NCCCc1ccccc1 35400137 RVTRWIISGSAGKU-UHFFFAOYSA-N 499.014 5.110 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/S/C(=N/c4ccc(Cl)c(Cl)c4)NC3=O)cc2)cc1 35645068 JFYLTRJNGZQXRF-WSDLNYQXSA-N 469.393 6.772 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1nc(-c2ccccc2)c(NC(=O)c2ccccc2)s1 35671860 TYBJQDVTEZNDOT-UHFFFAOYSA-N 498.391 6.387 0 40 JKAB CCCCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc1 39427813 AXVALXSETYCBEG-QHCPKHFHSA-N 465.985 5.818 0 40 JKAB CCc1cccc2c(/C=C3/C(=O)N(CC)C(=S)N3C)cn(Cc3ccc(Br)cc3)c12 39556275 SFJWVTMECFOWED-BKUYFWCQSA-N 482.447 5.434 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3nc(C)cs3)n2-c2ccc(Cl)cc2)cc1 44087580 VGJVCHNMEYSUSR-UHFFFAOYSA-N 455.008 5.997 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 44886039 QGZPIWRTOJAMSZ-AREMUKBSSA-N 497.060 5.733 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2s1 57313154 JAPWAPJHYLKXRT-DHZHZOJOSA-N 465.962 6.519 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(Br)cc1 57316276 STQCCJXTCIGZIU-UHFFFAOYSA-N 494.208 5.276 0 40 JKAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)c(C)c1 57428653 NCYWHINUFVREIZ-UHFFFAOYSA-N 467.591 5.036 0 40 JKAB Cc1cc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2cc1C 57608751 POTDIQBUAMHZLB-AREMUKBSSA-N 496.615 5.271 0 40 JKAB C[C@@H]1CCC[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)C2CCN(C(=O)c3cccs3)CC2)[C@@H]1C 58194379 OYYXQWDCYHCSSU-WOIUINJBSA-N 482.646 5.183 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N[C@H](C)COc1ccccc1C(F)(F)F 60012669 QKQSLWANJQCZTH-CQSZACIVSA-N 451.876 5.109 0 40 JKAB CN(C)C(=O)C(CCN1CC=C(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 65739662 UUHAGHSPKICYQY-UHFFFAOYSA-N 459.033 5.894 0 40 JKAB in-vitro Cc1ccc(Cn2c(SCC(=O)Nc3cccc(C(C)C)c3)nc3ccsc3c2=O)cc1C 67690010 PRYYOSKOPPMCNH-UHFFFAOYSA-N 477.655 5.977 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1CCC[C@@H](OC(=O)Nc2ccccc2)C1 77200170 LXEGUUAXIZVLQZ-ZWKOTPCHSA-N 453.926 5.593 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N1CCC[C@@]2(CCCN2Cc2ccc(-c3ccccc3)cc2)C1 96214566 PYVXOAUDNWJGSL-GDLZYMKVSA-N 459.033 6.207 0 40 JKAB COc1ccc(/C=C2/N=C(SCc3ccc(OC)cc3)N(c3cccc(OC)c3)C2=O)cc1 96930949 UHTRFXHGHGTANT-BUVRLJJBSA-N 460.555 5.390 0 40 JKAB CC[C@@H](C)C(=O)N1c2ccccc2[C@@H](N(C(=O)COc2ccccc2)c2ccccc2)C[C@H]1C 101482240 STCHVDZRUSRENI-LOYIFYEOSA-N 456.586 6.011 0 40 JKAB COc1ccc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 101622801 JPIKKWWOELRDLP-JOCHJYFZSA-N 498.366 5.368 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1ccccc1Cl 102656499 CAIWQXLXXVXLQY-DNOBIOAJSA-N 460.936 7.049 0 40 JKAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)O)C(C)C)C2=O)cc1OCC 110708347 QQAGGTAUBHSBKF-DYEBDLIZSA-N 493.691 6.135 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)c5ccc(Br)o5)CC[C@@]43C)[C@@H]1CCC2=O 118935486 AEFCGVLOWYXNQU-AUJWPLEISA-N 463.412 6.179 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 222693641 GCNGBYZOPDQLOP-HSZRJFAPSA-N 485.411 5.067 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 223030107 VZWKTMBGRUWPSJ-SJORKVTESA-N 467.462 5.559 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223129861 YYKCQGJKANJUSX-WOJBJXKFSA-N 489.591 5.051 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c2ccccc2O1 223257478 WQUSUEXZQQZMPZ-QFIPXVFZSA-N 491.053 5.327 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 223362032 SPTWOCXAJCNWQR-NRFANRHFSA-N 481.489 5.949 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 223375853 DHGWRLWAPMMGCL-CQSZACIVSA-N 490.258 6.176 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccc(OC)cc2)o1 223446938 DACSMXXJSCYDPV-CLJLJLNGSA-N 499.592 5.310 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 223478626 UGRHFWFTHSOESB-YWEHKCAJSA-N 472.629 5.237 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1 223577360 SANUOWWBTPALMI-UHFFFAOYSA-N 482.671 5.781 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 223703879 ZIJBZWCMUDFLEZ-VWLOTQADSA-N 454.680 5.569 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)C)ccc2C)c(C)c1 223768368 OZKGBROFESUDJL-UHFFFAOYSA-N 480.630 5.345 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223832575 LDYHGLCWPYWFSD-RPBOFIJWSA-N 476.001 6.571 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c1 223907158 COHUJBKLCPDUFD-UIOOFZCWSA-N 469.614 5.124 0 40 JKAB Cc1ccccc1Nc1ccc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)cn1 224019109 LQQKJPVYMDADIE-UHFFFAOYSA-N 467.038 5.822 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224159047 AQSAYKPNKODIJK-HHHXNRCGSA-N 488.697 5.783 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1COc1cc(C)cc(C)c1 224199557 UOIUWVIGTCUBCR-UHFFFAOYSA-N 499.994 7.028 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224225701 YBCREQWKFXOMJU-HHHXNRCGSA-N 456.630 5.401 0 40 JKAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccc2ccccc2c1 224310626 UJPUUVBTVLMCAH-UHFFFAOYSA-N 471.553 5.417 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 224355340 UBSSJFCKLZJKGH-VWLOTQADSA-N 497.466 6.091 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 224397353 VWIPIAFJVFSRDW-RUZDIDTESA-N 454.586 5.194 0 40 JKAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1C 224634907 TXANZWIMFOKOTC-WUFINQPMSA-N 498.652 6.116 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224664016 PHFIMZWXQVABBF-LJQANCHMSA-N 457.014 5.318 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224761475 SLTLMMCEGCAKFI-IBGZPJMESA-N 489.081 5.448 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 224909284 BEOHVQUHWWURIN-QFIPXVFZSA-N 465.421 5.124 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224925413 DWIYQGNFOUAYBC-IBGZPJMESA-N 475.460 6.019 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224929019 YSOIDYQKGKMBLK-GOSISDBHSA-N 477.432 5.547 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 224964962 SSUIFWDZYGIEDA-MHZLTWQESA-N 458.577 5.067 0 40 JKAB Oc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225052471 VYFANWLUTHGRMX-IZZNHLLZSA-N 469.614 5.053 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225352380 OQTVGCHJFMAFAA-XMMPIXPASA-N 491.503 6.557 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 225528991 OIQGZGGVMOOFEI-WMZHIEFXSA-N 461.071 5.604 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1OCC 225588800 BNASDCKDMLNPMT-KRWDZBQOSA-N 462.993 5.366 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C1CCCC1)Nc1ccccc1F 225609564 JWWOQKXPLJTYCQ-DQEYMECFSA-N 477.609 5.139 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 225644841 NQJHWWBCMZAZAZ-KRWDZBQOSA-N 473.400 5.467 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1Cl 225798782 WZLLKHRJLZEQMQ-UHFFFAOYSA-N 479.410 5.527 0 40 JKAB CC(C)(C)[C@@H]1CCC(=O)[C@H]([C@]2(O)C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)C1 227055806 ALJGYLQPMYBFCF-CVBYOTHMSA-N 459.508 5.471 0 40 JKAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@@H](Cc2cccc3cnccc23)C1 257207462 BHWPHRFHBJTJPX-QFIPXVFZSA-N 470.544 5.284 0 40 JKAB CC[C@@H](C(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCCCC2)CC1)c1ccccc1 257225962 FIPNIPBYZJKZRS-AREMUKBSSA-N 480.624 5.410 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@@H]3c3cccc(Cc4ccccc4F)n3)CCOCC2)c1 257250876 JOKBKTULVJBDNQ-HHHXNRCGSA-N 458.577 5.532 0 40 JKAB COc1cccc(OC)c1OCC(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257263156 LOQJQTDPVSHMCH-HXUWFJFHSA-N 470.953 5.069 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1NC(=O)c1ccccc1 408550972 IPXIQIWWCNSPPQ-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(C)C)cc3)cc2)cc1Cl 408555937 XWJIIVPDLSPTHJ-UHFFFAOYSA-N 488.993 5.290 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408596327 UGHXZLCQDVBRKW-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB O=C(O)/C(=C/c1cn(Cc2cccc(Cl)c2)c2ccccc12)Sc1nc2ccccc2[nH]1 408633834 MIEJLIGAANETPF-QRVIBDJDSA-N 459.958 6.437 0 40 JKAB CCc1cc(Br)ccc1NC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408640185 HNUTZNLANPBXQM-LBPRGKRZSA-N 456.167 5.310 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2cccc(Cl)c2C)cc1 408695409 QLAJGHJNRGFRMN-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB COc1ccc(CSc2nc3ccc(NC(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)cc3s2)cc1 408750543 OQKDAFKCEXEWJU-LATRNWQMSA-N 466.584 5.059 0 40 JKAB CCCc1sc(NC(=O)c2cccc(Br)c2)nc1-c1ccc(OC)c(OC)c1 408835904 YRZJXBWMLZQCEU-UHFFFAOYSA-N 461.381 5.795 0 40 JKAB CC1=C(C(N)=O)[C@H](c2cccc(Cl)c2Cl)NC(SCc2ccc(Br)cc2)=N1 408991575 QNBMOEYUFUIIFY-KRWDZBQOSA-N 485.234 5.449 0 40 JKAB CCOc1ccc(C2=N/C(=C/c3ccc(OCc4c(F)cccc4Cl)cc3)C(=O)O2)cc1 409008776 GZADOBQWGQZSAQ-OEAKJJBVSA-N 451.881 5.801 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 409132905 KWOBKFISLUDIAC-CIAFOILYSA-N 497.956 5.592 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccccc1Cl 409156495 SNSVZIKJMMCCCF-UHFFFAOYSA-N 479.831 5.729 0 40 JKAB Fc1ccc(NCc2cc(Br)cc(Br)c2OCc2cccc(F)c2)cc1 409197433 FHSYXCXXXPGSLQ-UHFFFAOYSA-N 483.150 6.681 0 40 JKAB COc1ccc(-c2nc(NC(=O)CCC(=O)c3ccc(Oc4ccccc4)cc3)sc2C)cc1 409206656 ZMLBBABIZYXYHP-UHFFFAOYSA-N 472.566 6.521 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(Cc2ccccc2OC)n1 585263493 XWBCSVQYMCNTDY-UHFFFAOYSA-N 488.559 6.219 0 40 JKAB CC(C)CCN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(F)c(Cl)c1)O2 585268184 WLSHVAYOYUSZJQ-VWLOTQADSA-N 461.961 5.378 0 40 JKAB O=C(c1ccc(Cl)cn1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570863 UMZFVXLBIGNIAK-UHFFFAOYSA-N 482.068 5.475 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)COc3cccc(Cl)c3)CC2)C1 643573696 JBBWOJIDCUDNCC-UHFFFAOYSA-N 471.041 5.065 0 40 JKAB Cc1cccnc1CN1CCC[C@@]2(C[C@H](OCC(C)C)CN(Cc3ccc(Cl)cc3)C2=O)C1 2037873554 VXSPHCIHORIWGN-RPLLCQBOSA-N 470.057 5.099 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1CCc1ccccc1)N(c1ccccc1)c1ccccc1 650977 HMADSVUOSCLODM-UHFFFAOYSA-N 491.620 6.040 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)c1 686608 HABQNEAFSLBIJP-UHFFFAOYSA-N 493.658 5.680 0 40 JKAB C[C@@H]1CCCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 845252 SFUQDBQUORTYLG-GFCCVEGCSA-N 467.289 5.192 0 40 JKAB COc1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc2c1Cl 848627 MSTMASZXKGQLJT-UHFFFAOYSA-N 460.843 5.638 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 865729 PCJIUEFIPGMTKO-IUODEOHRSA-N 460.403 5.876 0 40 JKAB CC1(C)C[C@@]2(C[C@@H](c3ccccc3)c3ccc(OC(=O)c4ccccc4)cc3O2)NC(=S)N1 881821 NYJJFHMASJKIOR-CUNXSJBXSA-N 458.583 5.163 0 40 JKAB CC[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1cccc2ccccc12 1000362 CVEGGHLMQLWISS-HSZRJFAPSA-N 451.526 5.239 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1cccs1)C(=O)Cc1c[nH]c2ccccc12 1329654 RNUFYVAWYPFSID-MHZLTWQESA-N 486.641 5.386 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(Cc3ccco3)[C@H](C)C(=O)NC3CCCCC3)cc12 1339744 RAVFMSRKTZXUFU-LJQANCHMSA-N 490.629 5.468 0 40 JKAB Cc1cc2nc([C@@H]3CCCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)[nH]c2cc1C 1350295 WZGVJJBNVGAUSC-CQSZACIVSA-N 450.892 6.263 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)c1 1377397 YFXKIOBUVAMQJI-UHFFFAOYSA-N 457.621 5.714 0 40 JKAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc23)cc1 1387964 UXCGVLFAWUPDPG-XMMPIXPASA-N 485.392 5.482 0 40 JKAB COc1ccc(Cn2cnc3c(NS(=O)(=O)c4cc(Cl)cc(Cl)c4)c(C)c(C)cc32)cc1 1391898 NKUKXBQIYFLTGD-UHFFFAOYSA-N 490.412 5.818 0 40 JKAB COc1cc(-c2ccc(NC(=O)Nc3nccs3)c(OC)c2)ccc1NC(=O)Nc1nccs1 1567748 CVTWPEWKAYNHTF-UHFFFAOYSA-N 496.574 5.572 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 1674478 ONIPZCHSLVPZEW-UHFFFAOYSA-N 454.569 8.531 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nc3cc(C)ccc3o2)c1 1838533 STWBZURLGXVDQE-VQHVLOKHSA-N 453.325 6.771 0 40 JKAB CCc1cc(I)ccc1NC(=O)c1cccc(OCc2ccccc2)c1 1861145 SGLKFXXBZIGSMH-UHFFFAOYSA-N 457.311 5.685 0 40 JKAB CCOC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)csc1NC(=O)c1ccc(C(C)(C)C)cc1 2087638 IIJGJGVAFXHJDE-UHFFFAOYSA-N 499.632 7.934 0 40 JKAB CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC3=C(CCc4ccccc43)[C@@H](c3ccc(C)cc3)N12 2181267 GOEZBEZLRPWGBA-AREMUKBSSA-N 496.998 6.115 0 40 JKAB Cc1ccccc1-n1c(SCc2ccccc2)nc2ccc(I)cc2c1=O 2373080 PSTKBPXBIAYKHE-UHFFFAOYSA-N 484.362 5.591 0 40 JKAB COc1ccc(-c2c(C)nc(N)nc2-c2ccc(OCc3ccc(F)cc3Cl)cc2O)cc1OC 2380735 WIYAYEQGKVYSLC-UHFFFAOYSA-N 495.938 5.796 0 40 JKAB biogenic CC(C)Cc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)s1 2404236 HDTRGXFLGUUYRF-JOCHJYFZSA-N 477.561 5.855 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)nnc2-c2cccc(C)c2)cc1 2626827 ZCUKOJOILAILNS-UHFFFAOYSA-N 496.636 6.586 0 40 JKAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COc1ccc(Br)cc1 2769127 NBPGEAYHGYCSLF-UHFFFAOYSA-N 494.794 6.025 0 40 JKAB CCC[C@@H](CC)CN1C(C)=CC(=C(c2nc3ccccc3s2)c2nc3ccccc3s2)C=C1C 3176597 OAKVLWHTXPZMLI-OAQYLSRUSA-N 485.722 8.657 0 40 JKAB COc1ccc(C(NC(=O)C(c2ccccc2)c2ccccc2)c2ccc(OC)c(OC)c2)cc1OC 3184071 QYXBZEAPAZPUNY-UHFFFAOYSA-N 497.591 5.759 0 40 JKAB CC(C)(C)c1ccc(OCc2ccc(C(=O)OCC(=O)c3ccc(C4CCCCC4)cc3)cc2)cc1 3252538 HFYANQRYGMOTDQ-UHFFFAOYSA-N 484.636 7.651 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc2sc3ccccc3n12 3267176 JNOFVDMMEVDFIL-UHFFFAOYSA-N 494.623 5.580 0 40 JKAB Cc1sc2nc(SCC(=O)c3ccc(-c4ccccc4)cc3)n(-c3ccccc3)c(=O)c2c1C 3267434 LHTIHUNLSTYBCT-UHFFFAOYSA-N 482.630 6.706 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1-c1ccc(Cl)cc1 3283414 HTPRDTKSEIZDNC-UHFFFAOYSA-N 481.046 6.500 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)s1 3320358 OWIJTZPDENWGDD-UHFFFAOYSA-N 464.572 5.813 0 40 JKAB O=c1c2ccc(Cl)cc2nc(SC(c2ccccc2)c2ccccc2)n1Cc1ccccc1 3348613 FPYLKIGETFHZDS-UHFFFAOYSA-N 469.009 6.980 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2c(F)cc(F)cc2Br)cc1 3361768 GLKAYGBONVNJEV-UHFFFAOYSA-N 499.380 7.007 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(COC(=O)c3cc(-c4ccco4)nc4ccccc34)cs2)cc1 3545479 LAARKGCRBDHTCM-UHFFFAOYSA-N 483.549 5.798 0 40 JKAB Clc1ccccc1Cn1nnc2c(Sc3nnc(-c4ccccc4)n3-c3ccccc3)ncnc21 8636943 ZVYWVLFCJJVVML-UHFFFAOYSA-N 496.987 5.322 0 40 JKAB CCc1ccc2c(c1)[C@@]1(Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN31)C(=O)N2 8717675 QKXSWXGXTXNFTF-WIOPSUGQSA-N 474.358 5.360 0 40 JKAB CC(C)(C)c1cc(CCC(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)cc(C(C)(C)C)c1O 8728033 YAJGNXAICBMXNP-UHFFFAOYSA-N 465.634 5.747 0 40 JKAB CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 8789081 IQWDZXKZGAIZNS-NGVCODNXSA-N 483.737 6.578 0 40 JKAB biogenic CC(C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 8833077 WQFQQQLAFHZKEU-UXBLZVDNSA-N 475.397 6.609 0 40 JKAB Cc1ccc(C)c2sc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)nc12 8893985 UYJVOXKNYAZRKR-UHFFFAOYSA-N 476.410 6.607 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3n2)cc1 8894386 DKLZUADHSASRON-UHFFFAOYSA-N 484.412 5.725 0 40 JKAB CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)[C@H]1N(O)C(=O)Nc1cccc(C(F)(F)F)c1 8934385 GHJUPZCBWKUUJI-KRWDZBQOSA-N 499.536 5.296 0 40 JKAB Cc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)c1 9238138 IPQQBRZAAYTVNV-NHCUHLMSSA-N 461.978 5.305 0 40 JKAB COc1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2cccc(C(F)(F)F)c2)cc1 9327985 OUAJKYCWZFOVCX-UHFFFAOYSA-N 455.457 6.208 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3cccc(C(F)(F)F)c3)s2)c1 9365400 LSNBJXKEKIENKV-UHFFFAOYSA-N 466.510 5.157 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NC(=O)[C@@H]2COc3ccccc3O2)c(C(=O)c2ccccc2)c1 9391425 PBDSOGQNTAWAOE-MHZLTWQESA-N 492.531 5.257 0 40 JKAB Cc1coc2cc3oc(=O)c(CCC(=O)NCCc4c[nH]c5ccc(Cl)cc45)c(C)c3cc12 9410625 CEWYZSWVKMDROV-UHFFFAOYSA-N 462.933 5.582 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 9445346 KQGGZCUDRQBRQH-UHFFFAOYSA-N 496.592 5.303 0 40 JKAB C[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc2c(c1)CCCC2 9446659 LOJZLYLZVJPMON-INIZCTEOSA-N 452.649 5.114 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Sc1nnnn1C1CC1)c1ccccc1 9497178 BQKZKHQAMXRNNU-MRXNPFEDSA-N 453.877 5.152 0 40 JKAB CN(Cc1c(F)cccc1Cl)C(=O)CSc1nnc(-c2ccccc2Br)o1 9506787 FLUXYQQZEGGXMH-UHFFFAOYSA-N 470.751 5.042 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccccc5Cl)nc4c32)cc1 9584052 FPNNBZDRULVVRQ-OAQYLSRUSA-N 456.889 5.445 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3cn[nH]c3c2)n1-c1ccc(Cl)cc1 9630748 FYMCUCHGOLTUHS-UHFFFAOYSA-N 490.976 5.203 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2F)s1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9664256 OGIWJVSIASAPRT-OAHLLOKOSA-N 491.013 5.114 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Nc1ccc(N2CCOCC2)cc1)c1ccccc1 9715091 RCDMCCJQRPHIEF-QHCPKHFHSA-N 489.925 5.987 0 40 JKAB Cc1ccn2c(=O)cc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)nc2c1 9746971 PTAMWWUJEAFCLI-UHFFFAOYSA-N 451.983 5.322 0 40 JKAB O=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)N1CCC(Cc2ccccc2)CC1 9829866 AHJWBKMVJWJKIC-UHFFFAOYSA-N 486.637 5.097 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc(CN3CCCCC3)n2-c2ccccc2)c2ccccc2)cc1 9876624 KITVKLJQWMRMAT-HHHXNRCGSA-N 497.668 6.034 0 40 JKAB O=C(c1ccccc1)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl 9948574 OYVQIZMLZOWAEI-UHFFFAOYSA-N 452.345 5.498 0 40 JKAB CCc1ccc(-c2nc(C(=O)N(CC(=O)Nc3ccccc3OC)Cc3ccco3)cs2)cc1 9949967 PLNZYQUOHXPLDS-UHFFFAOYSA-N 475.570 5.255 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)N(C)Cc4ccc(Cl)c(Cl)c4)CC3)c2c1C 9955328 NRGPWNWNLKIXIH-UHFFFAOYSA-N 463.434 5.490 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccc(F)cc3)=NN2c2ccccc2)o1 10013377 ASHYIUFVQGAKEX-MHZLTWQESA-N 462.528 6.936 0 40 JKAB COc1cc(C(=O)Nc2ccccc2I)ccc1OCc1ccccc1 10041660 BFRLCLLVLCAIRA-UHFFFAOYSA-N 459.283 5.131 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](C)Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 10059939 XREQUXKFJDCADW-LJQANCHMSA-N 453.550 5.415 0 40 JKAB CSc1ccccc1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1C1CCCCC1 10143158 QLTPIQQZEQFODF-MRXNPFEDSA-N 453.633 5.743 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(Br)cc3)ccc2C)cc1 10331189 CJCVIYSZTYWFSS-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB O=C(Nc1ccccc1)c1oc2ccccc2c1NC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O 11913922 RTUBFHNMYFASOB-UHFFFAOYSA-N 484.899 5.137 0 40 JKAB CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(Cc4ccccc4)cc3)nc12 12140863 RJBZKPUXRNNCMV-UHFFFAOYSA-N 487.669 6.274 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)sc2c1CC[C@H](C)C2 12273860 QUUUROHMOGNVHO-KSFYIVLOSA-N 489.593 5.756 0 40 JKAB COc1cccc(C(=O)c2c(N)c(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccn23)c1 12342118 BRZMNGHYUBQZTO-UHFFFAOYSA-N 454.313 5.320 0 40 JKAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccccc3C(F)(F)F)n2)cc1OC 12442269 XAFMQYJBGVOPBW-UHFFFAOYSA-N 488.491 5.593 0 40 JKAB CCOC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3Cl)c(OC)c1)n2CC 12549797 DAILELJTGSHEND-UHFFFAOYSA-N 464.949 6.141 0 40 JKAB Cc1ccc(C2=Nn3c(Cc4ccc(Br)cc4)nnc3S[C@@H]2c2ccc(C)cc2)cc1 12565703 AOSNVSHECKXKND-XMMPIXPASA-N 489.442 6.348 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@H](C)OC(=O)c3ncc(Cl)c(Cl)c3Cl)n2)cc1 12616538 FRJYGDSSQXPRTI-JTQLQIEISA-N 484.792 5.912 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)NCc1nc(-c2ccccc2Cl)no1 12655064 IGICEZAWQKLBHU-UHFFFAOYSA-N 472.726 5.001 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)o1 12772965 IXEOPKZWEDTBBZ-YOEHRIQHSA-N 498.561 5.473 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)c3)nn12 12843096 NVGBFADZHHDPFZ-UHFFFAOYSA-N 498.395 6.543 0 40 JKAB COc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)N3CCCc4ccccc43)c2N1 12847624 MHDKRQQHLCMGSP-GHTZIAJQSA-N 456.468 5.145 0 40 JKAB COc1ccccc1[C@@H]1c2sc(=O)n(-c3ccccc3)c2SC[C@H]1C(=O)Nc1ccccc1 12861718 KTWWCPCFVCCOIK-IRLDBZIGSA-N 474.607 5.400 0 40 JKAB O=C(c1ccc(Cl)c(Cl)c1)n1ccc(-c2cccc(OCc3ccc(Cl)cc3Cl)c2)n1 12957095 AFRCECOZROELSV-UHFFFAOYSA-N 492.189 7.431 0 40 JKAB c1ccc(CSc2nc(Oc3ccc4ccccc4c3)c3sc4ccccc4c3n2)cc1 12960125 RRLVOWSHEMIVCH-UHFFFAOYSA-N 450.588 8.082 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc(OC)cc(OC)c2)cc1 13025518 QYITYYXXYFMFNN-AREMUKBSSA-N 492.572 5.142 0 40 JKAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccccc1S(=O)(=O)N(C)C1CCCCC1 13038739 MAOCXZBHASGWEH-UHFFFAOYSA-N 479.042 5.399 0 40 JKAB Cc1sc2nc(CS[C@H](C)C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)[nH]c(=O)c2c1C 13146309 HAKIINGQVWYBGL-GFCCVEGCSA-N 491.063 5.639 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccnc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500857 BJJURLXZTNWCIY-DEOSSOPVSA-N 487.652 5.215 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(F)cc2)cc1OC 13502227 OMIUXDBMWPQALX-AREMUKBSSA-N 491.563 5.075 0 40 JKAB Cc1sc(NC(=O)CN(C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1 13565803 DWVOTTQIHFIFPB-UHFFFAOYSA-N 494.705 5.791 0 40 JKAB COc1cccc(-c2c([C@@H]3c4ccccc4C(=O)N3Cc3ccc(F)cc3)c3ccccc3n2C)c1 13942503 LYRIVNGWPDTLAA-PMERELPUSA-N 476.551 6.738 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccccc1Br 14274554 YIIJMVQYRZUBRO-JXMROGBWSA-N 496.213 6.542 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1Cl 14275145 POARTVFJVZVLLN-UHFFFAOYSA-N 481.961 5.606 0 40 JKAB COc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 14399401 SXYTVAKNOVUZBT-CQSZACIVSA-N 495.384 5.209 0 40 JKAB Fc1ccc(OCc2nc(CSc3nnc(Cc4ccccc4)n3-c3ccccc3)cs2)cc1 14805947 OAQOOQPMPJHOLD-UHFFFAOYSA-N 488.613 6.325 0 40 JKAB CC(=O)N1N=C(c2ccc(Cl)cc2Cl)O[C@H]1c1ccccc1OCc1cccc2ccccc12 16157534 AYZJFMPUOFWICV-MHZLTWQESA-N 491.374 6.965 0 40 JKAB Cc1cc(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Br)cc2)nc(-c2ccccc2O)n1 16283986 FDRHNEZWUVLVBJ-HSZRJFAPSA-N 485.385 6.276 0 40 JKAB O=Cc1cc(Br)c(OCc2ccc(I)cc2)c(Br)c1 16401679 POWVSINAIFTJHP-UHFFFAOYSA-N 495.936 5.208 0 40 JKAB O=c1c2ccccc2nc(SCc2cc(=O)n3cc(Cl)ccc3n2)n1-c1ccc(F)c(Cl)c1 19357314 HOXXULDWBRLMPL-UHFFFAOYSA-N 499.354 5.132 0 40 JKAB C[C@@H](NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 20010722 PBAOLJVOKRHNLS-GOSISDBHSA-N 491.440 5.104 0 40 JKAB COc1ccc(-n2c(SCc3cc(C)on3)nnc2-c2cc(Cl)ccc2OC)cc1Cl 20065885 INERXYLXRQNJNY-UHFFFAOYSA-N 477.373 5.847 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nc3c4c5c(sc4ncn3n2)CN(Cc2ccccc2)CC5)c1 20103311 MAZAAHKQBJSSRN-UHFFFAOYSA-N 483.641 5.908 0 40 JKAB C[C@@H](C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccccc1)S(C)(=O)=O 20104252 SRWRPJQUUCOGEC-IBGZPJMESA-N 493.629 5.030 0 40 JKAB CCOc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(C)CC2)cc1 20193404 ICDTVEJVZZSAAH-RUZDIDTESA-N 463.647 5.353 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 20481986 VAVQSQXRTHDNLC-SANMLTNESA-N 488.609 6.054 0 40 JKAB O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1 20533844 SEVSRNLZJOCEQX-UHFFFAOYSA-N 468.409 6.233 0 40 JKAB CC(C)c1ccc([C@@H]2CC(=O)c3cn4nc(SCc5cccc(Cl)c5)nc4nc3C2)cc1 20671793 HACRIIMAVIFSMW-IBGZPJMESA-N 463.006 6.106 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(COc4cccc(C)c4)o3)c2C)cc1 20976405 LOZABDBHBGDQCS-UHFFFAOYSA-N 491.613 5.602 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3)oc2c1 21146968 ZVVAJUWKKONCRS-UHFFFAOYSA-N 465.347 6.362 0 40 JKAB COc1cccc(-c2nc(CSc3nc4ccccc4n4c(C(C)C)nnc34)c(C)o2)c1OC 21658033 IIIIYUBRVNEQIP-UHFFFAOYSA-N 475.574 5.674 0 40 JKAB CCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1Cl 22073651 KUBGWRGSLRUMTO-DKODJIDWSA-N 488.499 7.666 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 22274605 VAZRTHYMPHBJFQ-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB COc1ccc(C)cc1N(CC(=O)N[C@H](C)c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 22324870 QXMMOTRPOZTBBN-JOCHJYFZSA-N 480.630 5.002 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 22517905 OTZTUSPWVUSCLO-OAQYLSRUSA-N 495.453 6.304 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1 22535826 ZMLGKGRHKZLGLW-UHFFFAOYSA-N 453.926 6.031 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nc2ccccc2c1=O 23545164 KYECKCKUZLKBSR-UHFFFAOYSA-N 486.380 5.432 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)nnc2-c2ccccc2F)cc1 23631459 DHBOBSLZQVSFTL-MRXNPFEDSA-N 457.534 5.472 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccncc2)cc1C 24196090 NPJNRRQHPOCOKW-UHFFFAOYSA-N 463.994 5.639 0 40 JKAB COc1ccc(-c2nnc(SCc3cc(=O)n4c(n3)sc3ccccc34)n2C(C)C)cc1 24766299 GETCGYXNSFYRKF-UHFFFAOYSA-N 463.588 5.050 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)COc1cc(C)c(Cl)c(C)c1 26124618 ICLUMEZOVFVBRP-UHFFFAOYSA-N 455.345 5.670 0 40 JKAB CCCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 27663520 RUFXIGVBMQUNIN-OAQYLSRUSA-N 488.005 5.218 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cc2)CC1 32125427 IPWSKZNDGDHETO-UHFFFAOYSA-N 482.447 5.965 0 40 JKAB C[N+]1=C(/C=C/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)C(C)(C)c2ccccc21 32619748 LPXWNRPYJLUHIP-YTTGMZPUSA-N 482.651 7.762 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1cccc(CN2CCCC2=O)c1 32768180 IFPNTGATYXWZTG-UHFFFAOYSA-N 453.567 5.852 0 40 JKAB CCOc1ccc(-c2noc(CCC(=O)N3CCC(c4nc5ccccc5s4)CC3)n2)cc1 32779830 YNIGVDBWFXWPJA-UHFFFAOYSA-N 462.575 5.084 0 40 JKAB CC(=O)N(c1nc(COC(=O)c2ccccc2NC(=O)c2ccccc2)cs1)c1ccccc1F 32945119 UKLPNZRETRBKOK-UHFFFAOYSA-N 489.528 5.576 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 33383338 LGHNRLHQRQWFIK-UHFFFAOYSA-N 485.049 5.712 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2ccc(C)cc2)c(Cl)c1 33618376 BFVXRCGMDLWPIN-HSZRJFAPSA-N 498.004 5.434 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CNc3cc(Cl)c(OC)cc3OC)C2=O)cc1OCC 33728552 ZXSDXXGLVNZMGG-FBHDLOMBSA-N 492.981 5.261 0 40 JKAB Cc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1 34743775 ASZCWLMGCQJXRB-CIAFOILYSA-N 450.491 5.168 0 40 JKAB O=C1N=C(O)/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1Cc1ccco1 35104255 PGZISIBYGAFPMH-MFKUBSTISA-N 475.504 5.938 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1ccccc1C 35311660 PRFXCZKGLGRKDK-UHFFFAOYSA-N 464.620 5.073 0 40 JKAB COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccs2)[C@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)cc1 37117879 XVOKGWXJRLXHDE-CPUUGZBESA-N 484.668 5.271 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)cc3)nc2c1 57313556 XTIKSJIHAHZZHM-UHFFFAOYSA-N 470.613 7.712 0 40 JKAB COc1cc2c(cc1OC)CN(Cc1cc3sccc3n1Cc1c(F)cccc1Cl)CC2 57719566 NSEAYVZAUXYWDZ-UHFFFAOYSA-N 470.997 6.119 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccc(C)cc2Cl)cc1 71328094 XASOICGSXIWYPZ-UHFFFAOYSA-N 498.092 7.061 0 40 JKAB CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 72215243 FRJUESRAUMFYPI-KNQAVFIVSA-N 473.639 5.456 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cccnc2N(C(=O)OC(C)(C)C)c2ccccc2)cc1 72215871 MJNJZHBFCAIDLS-XMMPIXPASA-N 493.629 5.989 0 40 JKAB COc1ccc(-c2nc3c(Br)c(N)c(Br)c(C)c3o2)cc1Br 73639528 UTIWWQQHYWFQNJ-UHFFFAOYSA-N 490.977 5.682 0 40 JKAB COc1cccc(CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2-c2cccc(C)c2)c1 73686459 DZXHWLRAEMAHID-UHFFFAOYSA-N 453.567 5.990 0 40 JKAB COc1cccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCC/C=C/4)c1 79193116 HOKYOKFKIBBOLE-HZYLBUSCSA-N 478.541 5.324 0 40 JKAB CCOc1ccc([C@@H]2CC(c3c(-c4ccc(Cl)cc4)c4ccccc4[nH]c3=O)=NN2C(C)=O)cc1 95945123 MSYIBNUJAGTWMZ-VWLOTQADSA-N 485.971 5.945 0 40 JKAB O=C(CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl 102752271 JIJIPXXOLJEYFK-GAZXMLTASA-N 477.388 5.029 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2)C(=O)NCC1CCCCC1 103083271 BGSGVIMOPOIQIP-HWLQVLAGSA-N 474.626 6.025 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)no1 103083504 DKHMDNDGXUWBSA-SSZFMOIBSA-N 459.527 5.265 0 40 JKAB O=C1S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)N1Cc1ccc(F)cc1 106690880 IELSQTAYZKMGQX-XKZIYDEJSA-N 498.373 6.404 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCc1ccc(Cl)cc1 107027736 ZDTKJRXKHQQXHQ-UHFFFAOYSA-N 485.180 7.095 0 40 JKAB CCOc1ccccc1N1C(=O)C[C@@H](Sc2cccc(NC(=O)Nc3ccccc3)c2)C1=O 113563978 BEEHJDYXQNKDKD-JOCHJYFZSA-N 461.543 5.154 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3C[C@@H]3O[C@@]4(CC[C@H](C)CO4)[C@H](C)[C@@H]32)C1 118912455 CVKZWRTYHCDWTE-YEIKWADVSA-N 472.666 5.544 0 40 JKAB C[C@@H]1CCCCN1CC(=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 195554449 XNSULRDAZVJFJG-KHFUDFDISA-N 496.482 6.991 0 40 JKAB CC(C)(C)P1COc2cccc(-c3c(Oc4ccccc4)cccc3Oc3ccccc3)c21 206168041 XVXXWYLOBKSUEI-UHFFFAOYSA-N 454.506 8.194 0 40 JKAB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccc(F)cc2)C1=O 214237847 XONIRGSZEZGXCE-BRJLIKDPSA-N 477.601 6.539 0 40 JKAB COc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)cc1OC(C)C 222575252 TZYOKUIVBDELQU-MRFFXTKBSA-N 462.413 5.229 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1Br)[C@H](C)C(=O)NC(C)(C)C 222699953 BWLORFAUXLHKAS-MRXNPFEDSA-N 495.845 5.122 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c(C)c1 222750609 KWAZLZXLUAXOOJ-MHZLTWQESA-N 490.619 5.234 0 40 JKAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCc1ccc2ccccc2c1 222755506 YCJQZYLOKIIRHU-UHFFFAOYSA-N 499.419 5.658 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 222987428 NZBMRBPDRDXAIQ-INIZCTEOSA-N 467.462 5.808 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1Br 223182538 IXNXBELUWBFCET-FQEVSTJZSA-N 495.845 5.158 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 223372408 ZBRSCJRSOFQZMW-QGZVFWFLSA-N 493.431 5.031 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)cc1 223392022 FWJXXZKRQWLHAE-NRFANRHFSA-N 464.631 5.323 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 223409284 AHLPRIUSYPIZQB-XMMPIXPASA-N 455.385 5.790 0 40 JKAB COc1ccccc1N(CCCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O 223482194 CJWDIBHEVZNDDC-UHFFFAOYSA-N 488.993 5.326 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccc(C)cc2)cc1 223730857 MPWJKXCMYCPKIX-UHFFFAOYSA-N 462.681 5.243 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 223750668 MGWVMOXJXMBONC-DNQXCXABSA-N 483.622 5.668 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 223783146 MHJVHNHUVZNWGC-QHCPKHFHSA-N 459.030 5.368 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 223836404 CJNZUIZCMRMCLJ-MRXNPFEDSA-N 453.435 5.337 0 40 JKAB CC(C)(Cc1ccccc1)NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 223867222 KOKNHRWDQUKFRE-UHFFFAOYSA-N 491.440 5.326 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223909397 LZNBJQJLGQBSRX-OAHLLOKOSA-N 471.812 5.196 0 40 JKAB Cc1ccccc1Nc1ccc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)cn1 224028808 PFFDFIMXHRJHOY-UHFFFAOYSA-N 450.583 5.308 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 224318766 AEAASAZEEQXXEW-UIOOFZCWSA-N 474.029 7.097 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 224359285 UNMAMMHETMCYQB-SANMLTNESA-N 469.069 6.262 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2nccs2)c1C 224557693 ISJPAUINVQYOOF-VXKWHMMOSA-N 461.616 5.131 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224768248 DAWAUKBSKSAOQK-NDEPHWFRSA-N 488.697 5.701 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 224814235 NVZRWMYATNXDPJ-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2)o1 224880798 COLOZKIDERJHGH-PKTZIBPZSA-N 465.937 6.017 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 225048645 HBLRCNKGMJWNKY-ROUUACIJSA-N 481.489 5.867 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c(C)[nH]1 225064249 BJFGZBSJMKCVPL-SXOMAYOGSA-N 497.624 5.221 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225223229 HMEFVWMQZNSZJZ-JOCHJYFZSA-N 459.030 5.350 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225289917 DAWGZLLNWOGFOB-SSEXGKCCSA-N 498.667 5.771 0 40 JKAB CCOC(=O)c1cccc(NC(=S)NCCSCc2c(Cl)cccc2Cl)c1C 225365516 KTJFFHBHRDSSDY-UHFFFAOYSA-N 457.448 5.698 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3cccc(C)c3C)S(C)(=O)=O)ccc21 225385838 JPSSWHNSAPSHBE-UHFFFAOYSA-N 477.630 5.616 0 40 JKAB C[C@@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)C1 225554268 JPFXPRKAVCQQGX-JOCHJYFZSA-N 469.069 6.681 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)c1 225643654 GXEKNDSYMOYJQS-UIOOFZCWSA-N 473.646 5.145 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 225720068 AAQTUIYPTZIBQE-IIBYNOLFSA-N 493.431 5.377 0 40 JKAB Cc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922430 DKQNXRCSSOVGRI-OAHLLOKOSA-N 456.015 5.421 0 40 JKAB O=C1O[C@]2(CCCN(Cc3cccc(OCc4cccnc4)c3)CC2)CN1c1ccc(F)cc1 257217974 DBJKRBJJBYAADU-MHZLTWQESA-N 461.537 5.181 0 40 JKAB O=C(c1nc(-c2cnc(NCc3ccccc3)s2)n2ccccc12)N1CCN(c2ccccc2)CC1 306125326 CMPKVMRBDFPVFP-UHFFFAOYSA-N 494.624 5.032 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)cc2)cc1 408535130 UTEXNMAKLUKOCB-QNGOZBTKSA-N 452.601 5.195 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 408549062 WHJLSWVOMKKIHN-UHFFFAOYSA-N 483.746 5.295 0 40 JKAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 408571462 BVHAXQQIACLCAS-UHFFFAOYSA-N 463.371 5.693 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(Cl)c2)c1 408582312 WJWIKQLZXFZMDW-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCc1ccc(C)cc1 408605373 GTNCRSHKMJDBOJ-UHFFFAOYSA-N 470.363 6.046 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(OC(C)C)c2)ccc1Cl 408608535 NXNUMIVSYXSNAW-UHFFFAOYSA-N 458.967 5.489 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc1OC 408622446 QGBQTTVAQFITAH-UHFFFAOYSA-N 456.336 6.209 0 40 JKAB O=C(O)/C(=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12)Sc1nc2ccccc2o1 408634973 WABASFOPVLPESN-QRVIBDJDSA-N 460.942 6.702 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2cc(Cl)c(Br)cc2C)CC1=O 408648440 WKSBMBKQZXJZOG-NSHDSACASA-N 472.166 5.065 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2c(Cl)cccc2Cl)cc1 408674772 CJNWRBQXTNSEKW-UHFFFAOYSA-N 453.325 6.133 0 40 JKAB CCOc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccc(C)cc2)cc1 408697861 LYNWXOFPDHRDEL-UHFFFAOYSA-N 475.932 5.335 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1Sc1ccccc1 408703524 RWJRGZRGIMRXFV-UHFFFAOYSA-N 466.628 5.573 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)ccc1OC(=O)c1ccc(C)cc1 408764763 VIQMDPDQMJZMIO-NDENLUEZSA-N 492.325 5.330 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O 408802186 XMGBUHZCQVBBIB-CLFKFXSOSA-N 461.582 7.140 0 40 JKAB COc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(c3ccccc3)OC2=O)cc1 408845198 PKRWUMRNPPDMJV-XSFVSMFZSA-N 478.298 5.021 0 40 JKAB O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(NC(=S)Nc2ccccc2)cc1 408907809 SJRCDKXRLOCXFC-UHFFFAOYSA-N 451.495 5.315 0 40 JKAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1 408908665 XPIBNQSYDTXXMA-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CSc4ccccc4)cc3)cc2)c1 408922466 BEKIFKMMWDAAAB-UHFFFAOYSA-N 488.634 6.340 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(Cl)cc3)cc2)c1 408924481 JFKLGOAJLRQMHM-UHFFFAOYSA-N 475.035 5.879 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O 409013030 SIPUSINNSDYOFT-NNLQFVHNSA-N 454.350 6.546 0 40 JKAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(Cl)cc3Cl)[C@](O)(C(F)(F)F)[C@@H]2C1 409102962 WVTZLQDIQYUDMZ-MJCKAROISA-N 467.315 5.284 0 40 JKAB O=C(Nc1ccc2ccccc2c1)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 409127152 CXIVNHXACNGBTB-UHFFFAOYSA-N 464.506 5.894 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)N1c1ccc(Cl)cc1 409172451 IJXWESYLECHDDM-PCLIKHOPSA-N 454.913 6.170 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c1OCc1cccc(C(=O)O)c1 409194196 OKCAWTFFLGPTTD-FYJGNVAPSA-N 495.940 5.867 0 40 JKAB Fc1ccc(COc2ccc(CNc3ccc(Br)cc3)cc2Br)cc1 409202570 UOZQXTUNKVPWEF-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)C1=O 409230121 BORDQUCFWPWKKE-GZTJUZNOSA-N 494.183 5.093 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(C)c1C 409343916 ISEZBSCTVKZHCP-UHFFFAOYSA-N 460.603 5.686 0 40 JKAB O=C1S/C(=C\c2c(OCc3ccccc3)ccc3ccccc23)C(=O)N1c1ccc(Cl)cc1 409363288 VKSODWPSNMSNNX-XYGWBWBKSA-N 471.965 7.313 0 40 JKAB O=C(O)c1cnc(N2CCC[C@H]2c2ccc(Br)cc2)nc1COc1ccc(Cl)cc1 585265273 FCEJGVIWLFJFFP-FQEVSTJZSA-N 488.769 5.511 0 40 JKAB CCc1nccn1CCOc1cccc(CN2CCC[C@](COc3ccc(C)cc3)(OC)CC2)c1 585273236 YOBRSKFMRZZYMR-LJAQVGFWSA-N 477.649 5.283 0 40 JKAB COCc1nn2c(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)[nH]c2c1-c1ccc(Cl)cc1 1548338375 SWIFQSHVHDWODQ-UHFFFAOYSA-N 476.363 6.681 0 40 JKAB C[C@H]1CN(C[C@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCN(C2CCC2)C1 1615055760 NYXQNYBLQPISJT-DFBJGRDBSA-N 477.476 5.267 0 40 JKAB O=C(c1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1)N1CCC(Cc2ccccc2)CC1 805384 DZWDSKKDYOZQRR-UHFFFAOYSA-N 480.652 5.876 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccc(C)cc3C)cc2c1 885081 JUDYPDICNGKBLZ-UHFFFAOYSA-N 499.636 5.835 0 40 JKAB Cc1cnc(NC(=O)CSc2nnc(-c3ccccc3Br)n2-c2ccccc2)s1 886817 LPPDUSLOKWSUJH-UHFFFAOYSA-N 486.420 5.193 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCCc3ccccc3)n2)cc1 920479 XJCIPHRCRUXPBD-UHFFFAOYSA-N 461.509 5.012 0 40 JKAB biogenic Cc1cc(SCC(=O)c2ccc(Cl)cc2)nc(SCC(=O)c2ccc(Cl)cc2)n1 944015 PYSOTEYLJVXLBL-UHFFFAOYSA-N 463.411 6.042 0 40 JKAB COc1ccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1 1296337 ZDHJQRYQPJQATA-JOCHJYFZSA-N 465.937 5.138 0 40 JKAB COc1cc2cc(CN(Cc3ccc(C)cc3)C(=O)Nc3ccccc3)c(=O)[nH]c2cc1OC 1335719 KXFUFEJXJVULTQ-UHFFFAOYSA-N 457.530 5.088 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccco2)N(C(=O)Cc2cccs2)c2cc(C)ccc2C)cc1 1353957 OURIGISQGJZMOE-MHZLTWQESA-N 488.609 5.600 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(C)cc1 1468237 BEIIRNXUVOBZCP-UHFFFAOYSA-N 474.586 5.284 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)OC(C)C)cc2)sc2c1CC[C@@H](C)C2 1785223 ABTNIUAERDPGJP-HZPDHXFCSA-N 473.591 5.021 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Br)oc1N1CCCCCC1 1805413 BUEFIRHJNAKXIK-UHFFFAOYSA-N 461.381 5.317 0 40 JKAB CCCCSc1nnc2c(n1)O[C@H](c1cc(O)ccc1Br)Nc1ccccc1-2 2083712 WJYOMWFJJJNDCC-GOSISDBHSA-N 459.369 5.402 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@@H](C)C2 2182438 VPDISRKDKMDDSQ-CYBMUJFWSA-N 472.969 6.179 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2cccc(F)c2)cc1OC 2217183 WQEMTCZPTUPJBI-RPBOFIJWSA-N 490.922 5.301 0 40 JKAB CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl 2265069 UCOVGEVSPDWPER-FQEVSTJZSA-N 485.964 5.554 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4Cl)nc(N)c23)C1 2335381 PWYHGWJOUXUCEU-VIFPVBQESA-N 453.420 5.436 0 40 JKAB Cc1cccc(-c2nc3s/c(=C\c4ccc(-c5ccc(Cl)c(Cl)c5)o4)c(=O)n3n2)c1 2359225 UOHPAOPEFBRWKD-ODLFYWEKSA-N 454.338 5.241 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1 2366459 AXINUMMHRTZAJP-WBMJQRKESA-N 499.431 5.175 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1cccc(-c2cc3ccccc3oc2=O)c1 2421071 NUPFHCPIOCVKFG-UHFFFAOYSA-N 493.906 6.569 0 40 JKAB COc1cc(-c2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)o2)cc(OC)c1OC 2475755 PSCKPSIFTCECHT-UHFFFAOYSA-N 462.527 5.404 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(NCc3ccccc3)s2)n(-c2ccccc2)n1 2649978 WJQPPFLXUHKWQL-UHFFFAOYSA-N 478.647 5.364 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(Cl)c1OCc1cccc(C)c1 2739983 PPKNMJLJFNQFSN-BUVRLJJBSA-N 489.999 6.878 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccc(C)c4)nc4ccccc34)c2C(=O)OC)C1 2753237 CXRXVJVPIACCRR-GOSISDBHSA-N 484.621 6.826 0 40 JKAB COC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CCCc1ccccc1 2758358 WIXXSWAEVVSOJP-UHFFFAOYSA-N 455.579 6.830 0 40 JKAB Cc1sc2ncn3nc(-c4ccc(COc5c(F)c(F)cc(F)c5F)cc4)nc3c2c1C 2808224 XCGBCTATKIDRFA-UHFFFAOYSA-N 458.440 5.758 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 2908807 XOCGCLBCEJXXJU-UHFFFAOYSA-N 455.992 5.394 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3011239 ZQLYMIQQSQIRCL-KBXCAEBGSA-N 499.276 5.831 0 40 JKAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1ccc(Cl)cc1Cl 3290854 NHNPZZNFTGNTJD-UHFFFAOYSA-N 496.379 5.071 0 40 JKAB CCC[C@H](CNC(=O)CN1C(=O)[C@H](C)N(c2ccc(C)cc2)C1=O)c1ccc(Cl)cc1Cl 3290879 IGKMOEYGMBNQFV-DLBZAZTESA-N 476.404 5.159 0 40 JKAB COCCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccc(Cl)cc1 3316607 NXFSKUDSZDUUTM-UHFFFAOYSA-N 495.830 5.047 0 40 JKAB Cc1sc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3C(C)C)[nH]c(=O)c2c1C 3322712 KQVFJUKUFNPGGM-UHFFFAOYSA-N 488.642 5.660 0 40 JKAB Cc1ccc(C)c(-c2nc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)sc2C)c1 3340458 LSVNBTATJIDLSK-XMMPIXPASA-N 469.610 5.715 0 40 JKAB O=C(Cc1c(Cl)cccc1Cl)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 3354993 ANVRTYPQMDSKOD-UHFFFAOYSA-N 479.241 6.625 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1ccccc1Br 3428441 LUMAUBMBTOJNBZ-UHFFFAOYSA-N 465.372 6.502 0 40 JKAB O=C1c2ccccc2C(=O)N1CCSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1 3428582 FKAMOBUJZPYDIK-UHFFFAOYSA-N 468.412 5.358 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H](c2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1 3625513 QHAYNPSWHIUZEJ-RUZDIDTESA-N 454.530 5.215 0 40 JKAB COc1ccc(-c2c3c(nc4sc(C(=O)Nc5ccc(C)cc5)c(N)c24)CC(C)(C)CC3=O)cc1 3672702 QYBFZBVKCONBPP-UHFFFAOYSA-N 485.609 6.270 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6089973 CUMCHDDOKJIOQM-UHFFFAOYSA-N 487.581 5.055 0 40 JKAB COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1Br 8441382 ABVZTGAFIVXCPJ-QFIPXVFZSA-N 490.444 5.561 0 40 JKAB C[C@H]1CC[C@@H]2C[C@H](C)CC[C@@H]2N1C(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 8444844 OYOKCOXTBXCBKO-IRMTXWDGSA-N 482.550 5.943 0 40 JKAB COc1ccccc1Nc1sc(C(=O)c2ccc(C)cc2C)c(N)c1S(=O)(=O)c1ccccc1 8609690 QQDHWVXIFUADPR-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1 8673737 VVGAJYWUZBGPSU-UHFFFAOYSA-N 464.612 6.345 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)C(=O)N(C)c1ccccc1 8723980 TYDVXMGGWJRMNU-MRXNPFEDSA-N 497.418 5.493 0 40 JKAB COc1ccc(CCn2c(-c3ccc(Cl)cc3)cs/c2=N\c2ccccc2)cc1OC 8751887 UVWVZIAWHTWEFI-RFBIWTDZSA-N 450.991 6.362 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3cccc(C)c3C)C2)nc2ccccc21 8753074 ODQKLWGWUQFUSO-NRFANRHFSA-N 455.558 5.261 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccc(C)cc2)CC1=O 8755378 VDDIVCURNONXIV-HSZRJFAPSA-N 453.586 5.897 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc(NC(C)=O)cc2F)n1-c1ccccc1 8825944 VAHHHIAOGSDLNB-UHFFFAOYSA-N 476.533 5.015 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3n2)cc1 8833127 YGKHNUDTDLHOGQ-UHFFFAOYSA-N 486.000 5.916 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N(C)Cc1ccc2c(c1)OCO2 8862402 UEJKHCVZEUINRN-FYWRMAATSA-N 481.552 5.008 0 40 JKAB O=C1N[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 8915519 YRCMRBVJGRBASF-YRISNDGFSA-N 499.272 5.357 0 40 JKAB CC(C)c1ccc(OCc2nc(-c3ccc(Br)cc3)no2)c(Br)c1 9215888 ZXKGNLPQDBVKLO-UHFFFAOYSA-N 452.146 5.964 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(CC)cc2)cc1 9237026 GUVNFWGRPJQDKM-RPWUZVMVSA-N 485.613 5.304 0 40 JKAB CCOc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)cc1 9238074 KTCDCCXLOZBVAU-VXKWHMMOSA-N 492.004 5.395 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1Cl 9238323 PZHSQBFCNCLGCT-RTWAWAEBSA-N 479.968 5.444 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)c(OC)c2)cc1OC 9281878 XXKMWPLADBPYIQ-FNZWTVRRSA-N 480.948 5.617 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12)NCc1ccccn1 9288498 GWPPIPBNPYUSAF-LJAQVGFWSA-N 472.548 5.092 0 40 JKAB COc1cc(/C=C/C(=O)O)cc(I)c1OCc1ccc(Cl)cc1Cl 9295839 CRLBEYHWXWECSV-GORDUTHDSA-N 479.097 5.283 0 40 JKAB CCCOC(=O)c1ccc(Oc2c(-c3ccc(OCc4ccccc4C)cc3O)n[nH]c2C)cc1 9353579 IZELAMJVEXSBIJ-UHFFFAOYSA-N 472.541 6.337 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)N1Cc1ccccc1 9355495 LBVJGKQIDJDRQO-MUUNZHRXSA-N 493.404 7.343 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1 9480145 SKFBNNLPHNODMY-UHFFFAOYSA-N 464.566 5.799 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OCC 9556579 KPCLMYXXICTQQK-QHCPKHFHSA-N 490.581 5.804 0 40 JKAB CC1(C)N=C(SCC(=O)Nc2ccc(F)c(Cl)c2)C(c2ccc(Br)cc2)=N1 9599349 VJIPBTSHVDONCZ-UHFFFAOYSA-N 468.779 5.551 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)c2cc(-c3cc(C)oc3C)nc3c2cnn3C(C)C)cc1 9733978 LKTGZXSMKXRPSI-UHFFFAOYSA-N 473.577 5.623 0 40 JKAB CCC(=O)N(c1nnc(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)s1)C1CC1 9765184 JRAAVAFTIZASSW-LJQANCHMSA-N 496.683 5.416 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCO2 10004000 BPONHLHVPPWSHI-UHFFFAOYSA-N 489.553 5.482 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(/C=C/c3ccccn3)c2)cc1 10035352 MWFIMMOVWKSRAB-DTQAZKPQSA-N 469.566 5.329 0 40 JKAB CN(C)CCCN(C(=O)CCSc1ccccc1)c1nc2ccc(Br)cc2s1 10067768 QXMDOQWACDMGGN-UHFFFAOYSA-N 478.481 5.526 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2ncnc3cc(-c4ccc(F)cc4)sc23)cc1 10216753 KXSRXEMOLOBPCW-UHFFFAOYSA-N 452.536 5.187 0 40 JKAB O=C(O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O 11767274 SHMQLCFNRHPQHR-FYYLOGMGSA-N 471.900 5.002 0 40 JKAB biogenic Cc1ccc(-c2cc(C(=O)OCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c3ccccc3n2)o1 12528781 MRBRPLPMAHYDHI-PGGMPKIUSA-N 472.585 5.681 0 40 JKAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)OCc2csc(Nc3ccc(C)cc3)n2)CC1=O 12528998 JWDDGDBYIPXZLQ-OALUTQOASA-N 463.603 5.805 0 40 JKAB CC(=O)NCc1ccc(C(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1 12539375 RRCDTXFTTMVWQK-UHFFFAOYSA-N 453.614 5.478 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1 12652045 VCWYJSURPGMHMW-UHFFFAOYSA-N 461.602 5.877 0 40 JKAB O=C(Nc1ccc(-c2nc(-c3ccccc3)n(Cc3ccc(F)cc3)n2)cc1)C1CCCCC1 12712242 AKKCTCSKGXZADI-UHFFFAOYSA-N 454.549 6.318 0 40 JKAB Oc1nc(CSc2nnc(NC[C@@H]3CCCO3)s2)nc2cc(-c3ccc(Cl)cc3)sc12 12791933 ZQYQLZDNTPTFBK-ZDUSSCGKSA-N 492.051 5.452 0 40 JKAB O=C(c1csc(COc2ccc(F)cc2)n1)N1CCC(c2nc3ccccc3s2)CC1 12821694 LWRMXGRGJKJZBL-UHFFFAOYSA-N 453.564 5.491 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccc(C3SCCS3)cc2)cc1 12981856 DPRWXIHSFWUEEQ-UHFFFAOYSA-N 480.611 5.444 0 40 JKAB Cc1nc2ccc(NC(=O)C3CCC(C(=O)Nc4ccc5nc(C)sc5c4)CC3)cc2s1 13062630 CHGYGKNMGAQOJZ-UHFFFAOYSA-N 464.616 5.906 0 40 JKAB CC[C@@H]1CCCCN1C(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@H](C(C)(C)C)C3 13065334 HOOKQDJPIZGWKB-ZWKOTPCHSA-N 471.736 6.603 0 40 JKAB COc1ccc(C(=O)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1OC 13069596 LDGDWRSZGKAXGI-UHFFFAOYSA-N 456.579 5.363 0 40 JKAB C[C@@H](OC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13072457 PUVDFOJXFJDMGS-SNVBAGLBSA-N 471.312 5.508 0 40 JKAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N2CCC[C@H]2c2cccs2)c1 13108621 MZEFNDCPRSLTSH-QFIPXVFZSA-N 459.571 5.595 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccccc1 13497885 BAPLACBDXVHZDM-AREMUKBSSA-N 462.615 5.523 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13498184 GDRGBBFTBCISMK-SANMLTNESA-N 480.605 5.662 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)c(OC)c1 13498260 VCKWWOAVLHMCQY-MHZLTWQESA-N 492.641 5.450 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498438 BRRZYYVABVPRQX-VWLOTQADSA-N 462.642 5.334 0 40 JKAB Cc1cc(C)c2cc(CN(CCc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13499032 UHXJEEPXCZMYDH-MUUNZHRXSA-N 498.675 5.689 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500507 YSKIVUMMXRGSCW-SANMLTNESA-N 486.664 5.410 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500956 GZJNKGYWKWYICD-HSZRJFAPSA-N 478.666 5.573 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)n1)c1ccc(-c2ccccc2)cc1 13566992 TWEHGOISFCCKSO-UHFFFAOYSA-N 491.572 6.259 0 40 JKAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccc(C(C)(C)C)cc1 13667732 VXEGHXFZRDCBKB-IBGZPJMESA-N 450.604 5.300 0 40 JKAB CSc1nc(SCC(=O)Nc2ccc(C(C)=O)cc2)c2c3c(sc2n1)COC(C)(C)C3 13713214 YTVGXPOMDKTAFL-UHFFFAOYSA-N 473.645 5.198 0 40 JKAB CC(C)(C)c1ccc(N(Cc2cc(-c3ccccc3)cn3nnnc23)C(=O)c2ccco2)cc1 13999017 MXVBCOXLKNKLCZ-UHFFFAOYSA-N 451.530 5.529 0 40 JKAB COc1cc(C(=O)Nc2ccccc2C(=O)NC2CC2)cc(Br)c1OCc1ccccc1 14069530 MFXVQXWCSGQHCX-UHFFFAOYSA-N 495.373 5.181 0 40 JKAB COc1cc(C(=O)OCC(=O)c2ccccc2Cl)cc(Br)c1OCc1ccccc1 14092768 MTOUMKIIPOZWFE-UHFFFAOYSA-N 489.749 5.730 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 14135360 TVDORGYFZLBMQZ-UHFFFAOYSA-N 450.604 5.167 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2C)c1 14155908 XIJKFZRACZIMHZ-UHFFFAOYSA-N 496.938 6.337 0 40 JKAB Cc1c(NC(=S)NC(=O)c2cccs2)cccc1-c1nc2cc(Cl)cc(Cl)c2o1 14269805 XRDHIOJNRLXJNV-UHFFFAOYSA-N 462.383 6.298 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2-c2ccccc2)c1 15018896 CBQLHRJIWKLBGH-UHFFFAOYSA-N 468.538 5.614 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2cn(Cc3ccccc3)c3ccccc23)n1C1CCCCC1 16487676 MVWIGJVHWSLALU-FMQUCBEESA-N 459.593 7.075 0 40 JKAB CCN1c2ccccc2Sc2cc(/C=C/[C@@]34NC(=O)CN3c3ccccc3C4(C)C)ccc21 16681649 IXMRGWIHLPNKKY-VFAHUECZSA-N 453.611 5.946 0 40 JKAB CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1Cl 16688691 ZIRFYAFWMYZAGO-UHFFFAOYSA-N 469.412 6.785 0 40 JKAB Cc1c(C(=O)c2ccc(Cl)cc2)oc2ccc(NC(=O)c3ccccc3Br)cc12 16993222 NXXCYYMCQJMSEU-UHFFFAOYSA-N 468.734 6.640 0 40 JKAB biogenic CCN(CC)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2c(OC)cccc2s1 17287585 SNQJIDGWEUSVAW-UHFFFAOYSA-N 487.625 5.525 0 40 JKAB Cc1noc(C)c1CSc1ncccc1C(=O)OCc1nc(-c2cccc(Cl)c2)no1 19299102 DBQLPZBVAHLSTE-UHFFFAOYSA-N 456.911 5.039 0 40 JKAB COc1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c(OC)cc1Cl 19931803 HKKDLFGBGCWULN-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1 20492661 PDIZEJJAKRPZHE-DEOSSOPVSA-N 472.651 5.086 0 40 JKAB CCCCOc1ccc([C@@H]2C(C(=O)OCC)=C(CCC)Nc3nc4ccccc4n32)cc1OCC 20672346 SNXWINBYRKRFHR-AREMUKBSSA-N 477.605 6.246 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1ccccc1 22110187 MBLJYHRXHZHWGN-UHFFFAOYSA-N 452.967 5.592 0 40 JKAB CCOc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCc1ccccc1Cl 22110765 AOHANJOIVMPKNU-UHFFFAOYSA-N 497.020 5.991 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 22431199 UAASGXCUDCOFJC-RUZDIDTESA-N 494.657 5.493 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccc(OC)cc1 22517806 LAXHEOMHASCJIC-DEOSSOPVSA-N 487.021 5.196 0 40 JKAB FC(F)Oc1cccc(-c2cc(-c3cccc(OC(F)F)c3)n(-c3ccc(Cl)cc3)n2)c1 22571334 GIVZWWHUSABRSN-UHFFFAOYSA-N 462.830 7.063 0 40 JKAB Cc1ccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCC(Cc3ccccc3)CC2)cc1 22852380 HUYDRVSRNOFFGP-DEOSSOPVSA-N 484.625 6.109 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)cc1 26309121 OQYHOVMQCCAPLR-OAQYLSRUSA-N 471.601 5.435 0 40 JKAB Cc1ccc(-c2csc(-n3c(NC(=O)[C@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)cnc3C)n2)cc1 32616209 PIAKSSCNRIVRQM-NRFANRHFSA-N 485.613 5.221 0 40 JKAB Cc1ccc(C)c(C(=O)CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CCC(C)C)c1 32944607 UJEJILPMMVPZAZ-UHFFFAOYSA-N 493.673 5.420 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cc(C)cc(C)c4)sc3c2)cc1 33000814 OSETUDAWEXWNIM-UHFFFAOYSA-N 477.611 5.905 0 40 JKAB O=C(CCCOC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2)c1ccc(F)cc1 33499251 PZSAQKGHVNOJSI-QOCHGBHMSA-N 465.524 6.681 0 40 JKAB O=C(COc1ccc(/C=C2/C(=O)N(c3cccc(Cl)c3)C(=O)N=C2O)cc1)Nc1ccccc1F 33659762 SYMGRFDAXIXGKT-XDHOZWIPSA-N 493.878 5.003 0 40 JKAB COc1ccc(-c2c3c(nc4sc(C(=O)c5ccc(F)cc5)c(N)c24)CCCC3)cc1OC 35325936 UFGWZGRCUSRZNA-UHFFFAOYSA-N 462.546 5.812 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 35898018 HCPJAXQSNCEVHB-OVQGTLEDSA-N 481.614 5.659 0 40 JKAB C[C@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@@H]3C2=O)cc1)C(=O)c1ccccc1 35900191 POUUQZGFKYJEAO-WCVVKQJHSA-N 493.559 5.044 0 40 JKAB C(=C1/CCC[C@H]2C1=NN(c1ccccc1)[C@H]2c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 36056453 KKHRZOQVNYEPPG-RFNACOQOSA-N 452.510 5.945 0 40 JKAB CC1CCN(c2nc3nc(SCC(=O)Nc4ccccc4Cl)n(C(C)C)c(=O)c3s2)CC1 38654814 LNTXSLTZHSZOQZ-UHFFFAOYSA-N 492.070 5.054 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 38772376 CEJGLTBVWKTIGR-QHCPKHFHSA-N 491.440 5.841 0 40 JKAB Cc1cc(C)n(C[C@H](C)CNC(=O)Cc2sc(-c3ccccc3)nc2-c2cccs2)n1 40142480 RYEUFJZNBSFOOC-MRXNPFEDSA-N 450.633 5.347 0 40 JKAB CCN(CC)Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 44946380 WERRLXMWKJHZJM-UHFFFAOYSA-N 472.010 5.235 0 40 JKAB COc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)cn2)cc1Cl 49422157 NGMRMYQJIIKEPE-UHFFFAOYSA-N 495.366 5.751 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2ccccc2C(C)C)nc2ccsc2c1=O 67689842 CXWCQDDWHHYRRH-UHFFFAOYSA-N 479.627 5.369 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2)NC1CCCC1 96021787 WZSCIXYYHIZHJW-MNDPQUGUSA-N 458.533 5.466 0 40 JKAB CCCCCCN1N=C(C)[C@@H](C(c2ccc(O)cc2)[C@H]2C(=O)N(CCCCCC)N=C2C)C1=O 100569998 WGRPQWDPSDPYEV-ZEQRLZLVSA-N 468.642 5.305 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](c5ccccc5)CC[C@H]4C3=O)cc2)cc1 101223920 CZWLFBTUHJVFNG-ARMFNRFLSA-N 481.548 5.108 0 40 JKAB COC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@@H]1[C@@H]2CC[C@H](C2=C(C)C)[C@@H]1C(=O)O 102208838 PWOUHRSFYLGPIH-LTAPKTKJSA-N 467.587 5.318 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3Cl)C2=O)cc1 102727349 ODJHQDUYRVGTKL-KMDXXIMOSA-N 462.933 5.180 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(Cl)cc1 102735145 UWLGEGGSZYIQSL-HKBOAZHASA-N 473.743 5.698 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@@H](c3ccccc3Cl)C2=C(O)C1 102878343 OFBBGOLSKQWKIX-NDEPHWFRSA-N 471.000 7.375 0 40 JKAB CCN(CC)c1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccco4)C3=C(O)C2)cc1 102880844 ICBIFIRGGVRYHU-ONOMSOESSA-N 469.585 6.696 0 40 JKAB CCNC(=O)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(C(C)(C)C)cc1)CC2 103079673 GGXKEYPDAWHTHM-CIJMEZBMSA-N 499.611 5.410 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccccc1SCC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104749808 OEASMIYGHQOVIL-YDWJEQILSA-N 450.648 5.843 0 40 JKAB CCOc1cc(CNc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 107028254 IIHPLVBKERXAEQ-UHFFFAOYSA-N 499.207 7.485 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2P(=O)(/C=C(\Cl)c2ccccc2)/C=C(\Cl)c2ccccc2)C1 107183535 UZBBMJVJRGCNLR-CCDRIAAUSA-N 474.412 8.640 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2ccccc2CC)c1 108265998 LQDSGYHBGCYHAE-XMMPIXPASA-N 477.586 5.034 0 40 JKAB CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]23C)[C@@]2(C)CC[C@H](C(C)=O)C[C@H]12 118930848 ALCYIRMOMQRMQP-NQUSUWSOSA-N 486.781 8.245 0 40 JKAB O=C1S/C(=C/c2c[nH]c3ccccc23)C(=O)N1Cc1ccc(I)cc1 215199347 UKOHIIRKIAMEAE-RQZCQDPDSA-N 460.296 5.009 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 222444535 CPSMKVXUVOBISY-HXUWFJFHSA-N 495.845 5.122 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 222691978 ZTTUAMVWVUBYKQ-OAQYLSRUSA-N 499.866 5.974 0 40 JKAB COc1ccc2cc(S(=O)(=O)NCc3ccc(OCc4ccc(F)cc4)cc3)ccc2c1 222781666 LIFRZWPXSSPKML-UHFFFAOYSA-N 451.519 5.045 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 223226150 YGFSNPZDGZWZJX-JOCHJYFZSA-N 461.071 5.604 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)cc1Cl 223246941 DEUKTWFRUWDOBV-XZOQPEGZSA-N 455.027 5.228 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 223284907 GGROQDMFDXTHSM-QGZVFWFLSA-N 467.462 5.728 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223415867 NWBKOINRLQABSF-RNAHPLFWSA-N 484.684 6.045 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223519760 IJKIODUKFHEBJN-NEKDWFFYSA-N 491.075 6.054 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)NCCOc3ccccc3C(C)(C)C)cc2)S(C)(=O)=O)cc1 223685152 IWHUTPWODIOULD-UHFFFAOYSA-N 494.657 5.068 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 223749150 VCNVEORSHAKICR-UHFFFAOYSA-N 456.567 5.157 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 223752306 JYDASLASGNMYSU-QHCPKHFHSA-N 478.658 6.028 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1Cl 223876974 JSXCIAZBUCYXGP-ZEQRLZLVSA-N 461.974 6.186 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 223898805 QIFJWNDOHOHKOV-SFHVURJKSA-N 477.045 5.828 0 40 JKAB Cc1nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)c(Cl)cc1Br 224020231 WXKMVNHDOUHKPF-UHFFFAOYSA-N 489.266 5.494 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 224052009 KIHBVEVFWTUWAC-NDEPHWFRSA-N 472.629 5.320 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 224155055 GTJBXEYHOMPREJ-VWLOTQADSA-N 479.020 5.194 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 224191304 YXQIVQPANIUADG-VWLOTQADSA-N 479.020 5.274 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)n1-c1cccnc1 224362799 FJYIAUJXJCLHKM-UIOOFZCWSA-N 453.615 5.876 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c1 224386425 RYMLKCHRPAUQKN-RRPNLBNLSA-N 496.636 5.959 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 224395182 ZXXWUBNQEHQCPX-HXUWFJFHSA-N 453.435 5.337 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 224443846 WPIYNCBTEGXWFW-RRPNLBNLSA-N 464.569 6.342 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(C)c1 224490167 DPYVFLYQBNMZQE-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C(C)C 224492443 YOMXRAHSXUHKRF-FGZHOGPDSA-N 469.452 6.020 0 40 JKAB Oc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)cc1 224506263 HCEHLMCKGKFUJT-PKTZIBPZSA-N 491.414 5.518 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)cc1 224527162 YFYBLECHTZSZSX-AREMUKBSSA-N 497.466 6.011 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C2CCCC2)N1c1ccc(Oc2ccccc2)cc1 224632796 CAYMUIFKITWEJN-WUFINQPMSA-N 480.637 6.968 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)c1ccc(Oc2ccccc2)cc1 224709718 ZMZOBCIAZKVTMI-UHFFFAOYSA-N 492.641 5.755 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 224723315 WBZNKIVVRHQQDR-IBGZPJMESA-N 487.021 5.038 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 224877789 RSLITMUJYQBANX-QHCPKHFHSA-N 463.449 5.732 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224964504 NZAAMPGGJUBBMR-MHZLTWQESA-N 488.603 5.212 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1Cl 224973654 BVUVWGNGCHZEGC-BJKOFHAPSA-N 460.990 5.711 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225032384 VROSDVYEYYOOJN-QFIPXVFZSA-N 458.602 5.161 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)n1-c1cccnc1 225039634 MSBYLIBNFKETDJ-CLJLJLNGSA-N 468.630 5.050 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225088782 TWDVCFFXBKYRGJ-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Br)cc1 225097556 DRMFOGVAUGLQRU-OALUTQOASA-N 491.495 5.323 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 225299033 MWCDCEBVIBGTNK-QHCPKHFHSA-N 495.447 5.495 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1C1CC1 225364664 VTWKGYXOQSOWCX-SXOMAYOGSA-N 472.658 6.333 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 225717128 QXIVDUPMRXJOKM-ZHRRBRCNSA-N 499.479 6.088 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1nc(Cl)cc(N2CCCCCC2)n1 225999844 FSABFDRBDXKMIN-UHFFFAOYSA-N 494.492 5.199 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1nc(Cl)cc(Oc2ccccc2)n1 225999857 YSJYWCYLSREEHO-UHFFFAOYSA-N 489.428 5.611 0 40 JKAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257241710 HZGDWYZEWKTLAM-VWLOTQADSA-N 459.496 5.507 0 40 JKAB Cc1ccc2[nH]c(C(=O)N(CC(=O)O)Cc3ccc(OC(C)C)cc3)c(-c3ccccc3)c2c1 257288215 PTJMZDKXZWDZGV-UHFFFAOYSA-N 456.542 5.658 0 40 JKAB O=C(c1cc(-c2cccc(F)c2)no1)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257290285 QCHAWZVUTXSSRT-OAQYLSRUSA-N 451.885 5.690 0 40 JKAB O=C(c1cccc(Cn2cncn2)c1)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257301080 RWXJMWZINKFPCA-RUZDIDTESA-N 491.517 5.308 0 40 JKAB O=C(CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1)Nc1ccc(Cl)cc1 408561757 KXRAZEWKAXJAIP-UHFFFAOYSA-N 453.709 5.187 0 40 JKAB CCc1s/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(CC)c1-c1ccc(Cl)c(Cl)c1 408562335 OYDKNALZBWAPGG-RWEWTDSWSA-N 495.428 5.873 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(C)c(C)c3)cc3cc(Cl)ccc32)cc1C 408579108 MRGXSQBAULUJDD-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB CC(C)COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O 408601967 MKYWZQLFZXDNKG-YBFXNURJSA-N 493.366 5.563 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Br)cc1 408603073 AOCYWAZQZONGMZ-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)cc1 408621667 NDBUJTSGIJQIFB-RPQLRNILSA-N 475.588 6.126 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1ccc(Oc2ccccc2)cc1 408629990 LUDAUZXAQPZYDB-UHFFFAOYSA-N 488.565 5.676 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccccc1)Nc1ccc(Oc2ccccc2Cl)cc1 408644398 FLEDGIVLLCJMBM-UHFFFAOYSA-N 466.921 5.423 0 40 JKAB O=C(COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 408665096 TZOUGTQIFISRIF-UHFFFAOYSA-N 471.340 5.620 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(C(C)C)cc3)cc2-c2ccc(-c3ccccc3)cc2)c1 408725469 PNNZZCMZYMTLDO-UHFFFAOYSA-N 471.604 7.890 0 40 JKAB Oc1nc(-c2ccc(OCc3ccccc3)c(Br)c2)nc2sc3c(c12)CCCC3 408735568 UKMJJLFSLNZWNA-UHFFFAOYSA-N 467.388 6.284 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)S1 408818426 WUVZPQXUTGGYQU-UHFFFAOYSA-N 492.983 6.254 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408922818 SQMRZDAVGHZKOB-AWNIVKPZSA-N 465.333 5.585 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 408974097 XELFWQXZJUFJSM-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1)Nc1ccccc1Cl 408983490 KQNFLVFREQETMD-UHFFFAOYSA-N 497.985 5.631 0 40 JKAB O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 409056833 OHFAOHLTKQGWFJ-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Cl)c1OCc1cccc(F)c1 409105241 KCZVMKRBYOVHFM-VXLYETTFSA-N 493.940 5.055 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(C)cc3C)n(-c3cccc(C)c3)c(=O)c2c1C 409111990 JKRFWILBUMGNLS-UHFFFAOYSA-N 491.682 6.364 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n(-c3ccc(CC)cc3)c(=O)c2c1C 409115455 JFCJQYCRPPOSJL-QZTJIDSGSA-N 497.730 6.152 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)c2ccccc21 409116676 LIRGYKJHSVQSIT-BKUYFWCQSA-N 452.381 7.178 0 40 JKAB CCOc1cc(CNc2ccccc2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409119790 XTZGJYFKHCPRKP-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB COc1ccc(NCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1 409121418 VDDPPJGUMMUQDR-UHFFFAOYSA-N 457.184 7.500 0 40 JKAB O=C(Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)N1CC[C@H](c2ccccc2)C1 409140967 FZUJWHRRHOGKLZ-KRWDZBQOSA-N 468.538 5.118 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(F)cc3)C2=O)c1 409153275 MMROJZXEKGUDHN-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1 409182676 NBHYHCRAVLNYDC-UHFFFAOYSA-N 468.552 7.531 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/NC(=O)N(Cc4cccc(C)c4)C3=O)cc2Br)c1 409246565 IUIULDUEFACVED-OEAKJJBVSA-N 491.385 5.738 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccc(C)cc1 409267462 VAUBXMWYDKJSPF-UHFFFAOYSA-N 480.630 5.660 0 40 JKAB Cc1cc(C)c(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 409326765 NUTJQTLNMJNZJC-UHFFFAOYSA-N 471.022 5.403 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccc(F)cc4)c3)C2=O)c1 409362306 UUDBKLKCLQRUMO-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB Cc1ccc(CN(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367207 KGGIBRYVSWWKHV-UHFFFAOYSA-N 468.663 5.118 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3C)c(Br)c2)cc1 409377889 LZBZRBGWPCBXMG-UHFFFAOYSA-N 453.380 5.950 0 40 JKAB COc1cccc(/C=C(/CC(=O)N2CCNC(=O)C[C@@H]2c2ccccc2)c2nc3ccccc3s2)c1 512200014 WGENZAJOUGBWTD-GJISQHIDSA-N 497.620 5.325 0 40 JKAB O=C1NC[C@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)C1CCC(F)(F)CC1)C2 643558912 HDCJFHWTHHFULM-DEOSSOPVSA-N 482.999 5.457 0 40 JKAB Cc1nc(CC(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2Cc2ccccc2)cs1 643582101 PRXZVPHHUFYKRT-SANMLTNESA-N 483.637 5.639 0 40 JKAB Cc1c(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)oc2c(F)cccc12 643588467 XJZJOPFMZVAXQN-UHFFFAOYSA-N 492.591 5.367 0 40 JKAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OCC3(CCN(C(=O)Cc4cccc(Cl)c4)CC3)C[C@H]21 2037854342 XAVJUDVJAUJXJY-ICTDUYRTSA-N 498.019 5.285 0 40 JKAB C[C@H]1CC[C@@]2(C)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]5CC[C@@]43C)[C@H]2[C@@H]1C 2060989296 NBGQZFQREPIKMG-JWVOGTKVSA-N 456.711 7.090 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccncc2)c1 664004 KXDOLLUJZDCUKY-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccccc2)cc1 890200 YGCYKOTVPSVYFJ-UHFFFAOYSA-N 489.576 5.011 0 40 JKAB Cc1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)c1 1332080 JKTJFKXZCLJTBT-XMMPIXPASA-N 458.468 5.090 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)c3ccccc3OC)cc2c1 1367004 MTRFGBIOGISMER-UHFFFAOYSA-N 470.569 5.129 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4c(C)cc(C)cc4C)ccc3c2=O)cc1 1772213 MSGNYQRRIWBFNC-UHFFFAOYSA-N 498.453 6.757 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3c(F)c(F)c(F)c(F)c3F)cc12 1821540 UEFKZCYHWJSJMJ-UHFFFAOYSA-N 492.396 6.560 0 40 JKAB biogenic Cc1cc(N)c2cc(NC(=O)CCCCCC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 1848309 PRYFGUUPFGBGDL-UHFFFAOYSA-N 470.577 5.092 0 40 JKAB Cc1ccc(OCCOCCOc2ccc(Cl)cc2/C=C2\N=C(c3ccccc3)OC2=O)cc1 2180136 OHHDBOWXCXXAFP-MOHJPFBDSA-N 477.944 5.467 0 40 JKAB C[C@@H]1CCCCN1C(=O)c1cc(I)ccc1NC(=O)c1ccccc1Cl 2182479 USOPIJKAFKDVNW-CYBMUJFWSA-N 482.749 5.212 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc5ccccc45)cc3s2)c1C 2186041 UIBQYZRNJUGVPR-UHFFFAOYSA-N 497.645 7.049 0 40 JKAB CCn1c(NC(=O)c2ccc(Cl)cc2Cl)c(-c2ccc(OC)cc2)c(=O)c2ccccc21 2214631 RVNYSQHFWWSIER-UHFFFAOYSA-N 467.352 6.256 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(Cl)cc4)Oc4ccccc43)[C@H](c3ccc(C)cc3)N2N1 2249928 IOUQYPYAIPJQRX-ZEQRLZLVSA-N 473.001 6.143 0 40 JKAB Clc1ccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccccc4)[C@H](c4ccccc4)N23)cc1 2313844 FXNUVOFDWWIZCT-YMUXDPSLSA-N 467.037 8.320 0 40 JKAB CC(C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)c3)nc2c1 2315620 JYAUSOJVHXJTSE-UHFFFAOYSA-N 456.929 7.784 0 40 JKAB CCC(CC)COC(=O)c1c(N)n(-c2cccc(Br)c2)c2nc3ccccc3nc12 2422254 ZIZAGTGMYKETOQ-UHFFFAOYSA-N 467.367 5.511 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(C)cc2)cc1 2454386 GVRTUAVIDWFPNU-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB C[C@@H](NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)c1ccccc1 2625472 SVIDYGLMYQZSAN-QGZVFWFLSA-N 463.990 5.068 0 40 JKAB Cc1cc(C(=O)COc2ncnc3scc(-c4ccc(Cl)cc4)c23)c(C)n1C[C@@H]1CCCO1 2643394 HNMCGGSTUABGJR-IBGZPJMESA-N 482.005 5.871 0 40 JKAB CCOC(=O)c1oc2cc(OCc3ccc(F)cc3)ccc2c(=O)c1-c1ccc(Br)cc1 2667617 VEDZRBGDRUCMKF-UHFFFAOYSA-N 497.316 6.117 0 40 JKAB biogenic CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc(C)cc1 2692617 ZISHJKBHFPPZJR-UHFFFAOYSA-N 499.592 5.629 0 40 JKAB CC(C)c1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccccc23)cc1 2693110 AVTZMLCJRFKQFW-UHFFFAOYSA-N 477.977 5.631 0 40 JKAB COc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)cc1OC 2714417 SVQQKMKLPUWYPW-UHFFFAOYSA-N 456.933 6.502 0 40 JKAB Nc1ccc(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)c5ccc(N)cc5)cc4s3)cc2)cc1 2765674 CNFCPGOOCKKABO-UHFFFAOYSA-N 479.565 5.632 0 40 JKAB Cc1ccc(/C=C/C(=O)Oc2ccc3c(=O)c(Oc4ccccc4Br)coc3c2)cc1 2888464 JTTVZNBBMVQPDZ-JLHYYAGUSA-N 477.310 6.275 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1 3097315 PILKLBAAZHEUTI-UHFFFAOYSA-N 475.639 6.404 0 40 JKAB CCN(CC)C(=S)SCn1c(=S)n(CSC(=S)N(CC)CC)c2ccccc21 3202708 GUYGSDCTAJAKSR-UHFFFAOYSA-N 472.796 5.807 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(Br)cc1 3224472 AFVUUNZONWMZKZ-UHFFFAOYSA-N 494.267 5.402 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc(Cl)cc1 3227373 QVDBCFZVTNSYOO-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Cc1cc(=O)oc2cc(OCC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)ccc12 3230952 IYNRSAYZFLGZNK-UHFFFAOYSA-N 451.931 5.924 0 40 JKAB COc1cc(OC)cc(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1 3280761 MGMXTIGCWVOXBP-OAQYLSRUSA-N 460.313 5.547 0 40 JKAB Cc1cc(SCC(=O)OCC(=O)c2ccccc2Br)c(C)cc1Br 3295162 BPKBBPUXJBRDMD-UHFFFAOYSA-N 472.198 5.347 0 40 JKAB CCOc1ccc2nc(-c3ccc(NCC(=O)Nc4ccccc4C(=O)OC)cc3)sc2c1 3322305 KSOKUSKMRABLLY-UHFFFAOYSA-N 461.543 5.199 0 40 JKAB CCOc1ccc(C(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1OCC 3330491 FMLNOJXKDDXSDD-UHFFFAOYSA-N 457.526 5.682 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc3c(s2)CC[C@@H](C)C3)c(C)n1Cc1ccc2c(c1)OCO2 3398094 SBEMKJVUJZHPHH-OAHLLOKOSA-N 465.571 5.108 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3655591 ZXGCUMIEVYCZGS-FQEVSTJZSA-N 496.332 6.362 0 40 JKAB O=C(c1cccc(COc2ccccc2Br)c1)N1CCC(Cc2ccccc2)CC1 8444331 NNLBIRDTJFGGRJ-UHFFFAOYSA-N 464.403 6.123 0 40 JKAB COc1ccc(NC(=O)CSc2[nH]c(-c3ccc(OC)cc3)nc2-c2ccc(F)cc2)cc1 8594648 UJLSQSBSPSIHHS-UHFFFAOYSA-N 463.534 5.631 0 40 JKAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)CC2=O)cc1 8816152 VFTIWQRJEIADNP-SFHVURJKSA-N 457.555 5.272 0 40 JKAB CCOc1cccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)c1 8832221 UEAXCONHLWOTOO-UHFFFAOYSA-N 457.578 5.535 0 40 JKAB O=C(NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1)c1cccc2c(Cl)cccc12 8833145 DHNHDVAFPKQNCK-UHFFFAOYSA-N 474.010 6.897 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(Cc3cccs3)n2C2CC2)c2ccccc2)cc1 8860930 FSBIEIJCAKILCT-QHCPKHFHSA-N 460.628 6.046 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 8901050 QBRKSDYKZLHHEJ-RMKNXTFCSA-N 477.775 7.297 0 40 JKAB CCC[C@H](Nc1nc2ccc(C)cc2s1)P(=O)(Oc1ccccc1)Oc1ccccc1 8925899 KSPQMCRSVYKRKF-HSZRJFAPSA-N 452.516 7.494 0 40 JKAB CC(=C/C=C1\C=CN(c2ccccc2)c2ccccc21)/C=C/c1cc[n+](-c2ccccc2)c2ccccc12 8926132 FPUCBTAFAPGWST-UHFFFAOYSA-N 489.642 8.825 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccccc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC)c(OC)c1 8964529 ZXQVVNPFDINXKH-MHZLTWQESA-N 475.629 6.452 0 40 JKAB biogenic CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(OC(C)C)cc4)cc3n2)cc1 9226553 HQPCMTXCECKONU-UHFFFAOYSA-N 462.981 6.456 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 9233356 MLVCTLASTZINOI-VCHYOVAHSA-N 496.824 7.628 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccc(OC)cc1 9261176 JMGLBOLMMXZKPF-UHFFFAOYSA-N 481.803 5.120 0 40 JKAB Cc1ccc(C)c(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccccc2Br)c1 9272684 JYWVZXBCMMOVGK-UHFFFAOYSA-N 461.359 5.754 0 40 JKAB Cc1ccc2sc(N(Cc3cccnc3)C(=O)C(c3ccccc3)c3ccccc3)nc2c1C 9273558 XFLPYQDMCQAZAT-UHFFFAOYSA-N 463.606 6.673 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)Cc3sc(-c4cccnc4)nc3-c3ccc(C)cc3)CC2)cc1 9339428 IDKDTNMNGSBLPK-UHFFFAOYSA-N 496.636 5.274 0 40 JKAB Cc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NC(=O)c1sc(-c2ccccc2)nc1C 9345863 KWKKQYPGAOSKHG-UHFFFAOYSA-N 466.566 5.687 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)c1 9365339 PCLHJIWBNGBWLA-UHFFFAOYSA-N 456.637 5.041 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)o3)o2)c1 9376548 CUVRPKCSBSWYLK-UHFFFAOYSA-N 483.977 5.621 0 40 JKAB Cc1ccc2cc(CN(C(=O)c3ccc(C(C)(C)C)cc3)c3cccc(C)c3C)c(=O)[nH]c2c1 9428327 RWXOGXAQFFUJNZ-UHFFFAOYSA-N 452.598 6.598 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)nn4c2C(=O)Nc2ccccc2)CCCC3)cc1 9461813 ZKGUGXMPCWJYFA-UHFFFAOYSA-N 462.553 6.067 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)c(C)c1 9570936 GFHGDSSHWSPNDU-UHFFFAOYSA-N 477.033 6.168 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cccc23)no1 9581312 XDLZCQXCZPTJHV-UHFFFAOYSA-N 480.318 5.065 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cccnc3Cl)n2-c2ccc(C)cc2)c1 9631776 KWFZRMVYJNXGFM-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB Cc1c(-c2nsc(NC(=O)c3ccc(Br)cc3)n2)nnn1-c1ccc(C(C)C)cc1 9638441 HHMDJIWKYBMDPD-UHFFFAOYSA-N 483.395 5.232 0 40 JKAB Cc1cccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C(C)(C)C)C5)cc2)c1 9724247 UZNHPUBZSJPQMG-FQEVSTJZSA-N 488.653 6.569 0 40 JKAB CCc1cccc2c(C(=O)CN3C(=O)N[C@@](c4ccccc4)(c4ccc(C)c(C)c4)C3=O)c[nH]c12 9727544 WNKYVGVPQSYMJV-LJAQVGFWSA-N 465.553 5.025 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1)Nc1ccccc1Cl 9752407 LOUAPBXZMAUYKQ-UHFFFAOYSA-N 453.951 5.642 0 40 JKAB CCOc1ccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc1 9908115 NHKHVCJIUCADQB-HXUWFJFHSA-N 497.603 5.813 0 40 JKAB Cc1ccc(NC(=O)CNc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)cc1Cl 9949107 FXFCSPPCNGFLTD-UHFFFAOYSA-N 495.921 5.649 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 10246852 BIHLVWPWBNLCEH-UHFFFAOYSA-N 490.515 6.262 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(F)c1)c1cc(Cl)cc(Cl)c1 10300422 HQUJBTVGFIRAOV-UHFFFAOYSA-N 497.375 5.284 0 40 JKAB CSc1cccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)c1 10326970 FARUBHHTJLXXDY-QGZVFWFLSA-N 452.601 5.109 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cc(-c4cccnc4)nc4c3cnn4Cc3ccco3)n2)cc1 10390056 SEDUCGPYLMEWRN-UHFFFAOYSA-N 492.564 5.819 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)Nc1cccc(Cl)c1)CC2 11726262 FIGSKLIIOZGVFN-XMMPIXPASA-N 480.992 6.184 0 40 JKAB O=C(c1cccc2ccccc12)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 11914971 FOPFZWKTCKAPCF-NRFANRHFSA-N 479.985 5.583 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC(=O)c3ccccc3)cc2)cc1 12124417 SVZYNXXOQMUJGT-LMSSTIIKSA-N 476.532 6.157 0 40 JKAB CCOc1cc(C(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc(OCC)c1OCC 12411418 HCMRMLOKADGMTH-UHFFFAOYSA-N 483.996 5.047 0 40 JKAB C[C@@H]1S[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N(c2cccc(Cl)c2)C1=O 12416998 YXSJVLLHYDHXHF-IZHWHUGBSA-N 469.393 5.862 0 40 JKAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCc1csc(-c2ccccc2)n1 12528778 DVWQSAULENSNIF-UHFFFAOYSA-N 456.523 5.083 0 40 JKAB O=C1N(Cc2ccccc2)c2ccccc2[C@]12Oc1ccccc1[C@H]1CC(c3ccc(F)cc3)=NN12 12562744 OBUOUVHKMPWPGY-OFSOJUDTSA-N 475.523 5.769 0 40 JKAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N(CC)CC)cc2)c1 12567070 TYZCPRSXVKVQFS-UHFFFAOYSA-N 479.646 5.781 0 40 JKAB C[C@@H]1CCc2sc(-c3nnc(SCc4nc5ccc(Cl)cc5n4CCO)o3)cc2C1 12628258 WTHWOCKDHQLXMG-GFCCVEGCSA-N 461.012 5.211 0 40 JKAB CCOc1c(Br)cc(Cl)cc1NC(=O)c1cccc(OCc2cscn2)c1 12755857 ZHFNUPODGJTQCO-UHFFFAOYSA-N 467.772 5.789 0 40 JKAB O=C(Nn1cnc2scc(-c3ccccc3)c2c1=O)c1csc(-c2ccc(Cl)cc2)n1 12844925 TUSAJJOTOJHJKH-UHFFFAOYSA-N 464.959 5.286 0 40 JKAB CC(=O)c1ccc(O[C@H](C)C(=O)OCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1 13055804 UCVXRIAPHUMXAF-MRXNPFEDSA-N 481.957 5.683 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13064881 PFCNMRYRXSBQAG-MHZLTWQESA-N 484.648 5.466 0 40 JKAB CCn1c(-c2ccccc2OC)nn(CN2CCC[C@@H](c3nc4ccccc4s3)C2)c1=S 13071767 BBMRJCJBMGVZEA-QGZVFWFLSA-N 465.648 5.556 0 40 JKAB CCOc1ccc([C@@H]2CCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)cc1 13117534 DVGOTOHUVWBSSI-LXGWOEDASA-N 461.587 5.603 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)n1C 13128220 VZBWRPJYKVGMGF-UHFFFAOYSA-N 479.631 5.044 0 40 JKAB C[C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)Nc1nc(-c2ccccc2)cs1 13128817 ZQBKJRSBWKCJBR-SNVBAGLBSA-N 483.928 5.644 0 40 JKAB COc1ccc(NP(=O)(/C=C(\Cl)c2ccccc2)/C=C(\Cl)c2ccccc2)c2ccccc12 13304569 JUPRWYFGEAOLPU-GJEUYDLNSA-N 494.358 9.013 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCC3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 13499058 DACGOHNBMDDMDT-HHHXNRCGSA-N 484.648 5.322 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500666 MJDBGTYKMKAXNI-SANMLTNESA-N 492.668 5.560 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 13527162 KORANATTXRGECX-DEOSSOPVSA-N 491.587 6.000 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13680584 IQYMKLZSWWMXDO-HXUWFJFHSA-N 497.787 5.242 0 40 JKAB CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 13770855 DUGKMAKMHUMURC-BKMJKUGQSA-N 493.401 6.271 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)cc1 13842164 VMFJQEZBJUHIAD-UHFFFAOYSA-N 485.824 5.648 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1 14007052 KLLFQBRDRCSTLH-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cc3ccccc3cc2OCc2c(C)noc2C)c(C)c1 14060616 OSNXEWWPLWXILE-UHFFFAOYSA-N 485.584 5.660 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)c1C 14126245 UBMRYXNDPSXBFY-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB Cc1nc(Cc2nnc(SCC(=O)N(Cc3ccc(F)cc3)C3CCCCC3)o2)cs1 14165140 GQZWHMPYMWCQDI-UHFFFAOYSA-N 460.600 5.018 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc1Br 14272537 IAYYRWYVNSGEDX-UHFFFAOYSA-N 451.320 6.135 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c1Cl 14278147 BHKDWDCILLJEEW-UHFFFAOYSA-N 491.827 7.558 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4c(F)c(F)c(OC)c(F)c4F)cc3n2)cc1 14278470 DOEYIWTZAINCGS-UHFFFAOYSA-N 486.469 5.889 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)cc1 14397411 RPBNGWCVHVOFBT-UHFFFAOYSA-N 463.603 5.347 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 15277037 STLYZPBMMIYFSG-UHFFFAOYSA-N 499.423 6.192 0 40 JKAB CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1cc(=O)c2cccc(Cl)c2[nH]1 15865337 ILJIBBFXWPEJIT-UHFFFAOYSA-N 483.037 5.962 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)ccc3o2)cc1 16692025 NENBWROIGPENNN-UHFFFAOYSA-N 493.588 6.687 0 40 JKAB CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(Cl)cc5Cl)o4)c(=O)n3n2)cc1 16729594 ANPHTFNWUBETBP-NDENLUEZSA-N 484.364 5.331 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)c(Cl)c3)nnc2-c2cccc(Cl)c2)cc1 16789219 GDCCQOOEMQMSNK-UHFFFAOYSA-N 488.827 7.178 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1-c1ccccc1 16789338 ARZNTQDNOHZBNW-UHFFFAOYSA-N 472.614 5.756 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4ccccc4C)no3)nc3ccsc3c2=O)cc1 16843023 SKSZSVAGRDVHKC-UHFFFAOYSA-N 476.583 5.497 0 40 JKAB COc1ccc2c(c1)CC[C@H]1C2=NN(c2nc(-c3ccc(C)cc3)cs2)[C@@]1(O)C(F)(F)F 16957599 UQVISVWRDXXJCH-AVRDEDQJSA-N 459.493 5.165 0 40 JKAB CN(Cc1ccccc1Br)C(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 18074394 XHZJNNNCZLNJGX-UHFFFAOYSA-N 465.391 5.113 0 40 JKAB COc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2C[C@H](C)O[C@@H](C)C2)cc1 19880221 GGOZONKTNSXQDC-DPOKWSEZSA-N 464.631 5.824 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 20035616 KDJUQNIWWXDCOD-KRWDZBQOSA-N 472.994 5.339 0 40 JKAB CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 20190168 WJKGLBGFEIVRMD-UHFFFAOYSA-N 471.988 5.916 0 40 JKAB O=C(CSCc1cccc(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20238108 NXUPHAPPRJYCIE-UHFFFAOYSA-N 451.035 5.507 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3sc4cccc(F)c4c3Cl)sc3c2CCCC3)cc1 20367805 SJNVSRRPQWFLCI-UHFFFAOYSA-N 499.032 7.447 0 40 JKAB COC(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)sc2c1 20412367 OKBBRFFTUHZJHE-JXMROGBWSA-N 452.919 5.957 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20455284 RZRBMSMKKQYYLQ-UHFFFAOYSA-N 478.658 5.332 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2Cl)CC1 20528434 NXJFESQTUNGUCA-UHFFFAOYSA-N 478.818 5.050 0 40 JKAB O=[P@@](c1ccccc1)([C@H](c1ccc(Br)cc1)N1CCCCC1)N1CCCCC1 20530046 JTEKCZDZHMSEAY-LXFBAYGMSA-N 461.384 6.023 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(F)c(Cl)c5)o4)cc3n2)cc1 20610295 WCAAJUKLWZDINZ-UHFFFAOYSA-N 476.895 6.124 0 40 JKAB CN(C(=O)CSc1nc2ccc(NC(=O)CSc3ccccc3)cc2s1)c1ccccc1 20894854 ZKGNBXNXPHBRKV-UHFFFAOYSA-N 479.652 5.782 0 40 JKAB COc1cccc2cc(-c3csc(NC(=O)NC(c4ccccc4)c4ccccc4)n3)oc12 22479729 CDFKXJBVDZDTQT-UHFFFAOYSA-N 455.539 6.476 0 40 JKAB CCCCOc1ccc(NC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1 22505070 OZYGTIDLFCVGEL-UHFFFAOYSA-N 479.602 5.651 0 40 JKAB COc1ccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@H](C)C4)cc1Cl 23968633 BSVBOXXDAXFWOK-AWEZNQCLSA-N 459.015 5.054 0 40 JKAB Cc1sc2nc(SCC(=O)N[C@@H](C)c3ccc(F)cc3F)[nH]c(=O)c2c1-c1ccccc1 24747024 HSIKONQVAOHFFK-LBPRGKRZSA-N 471.554 5.208 0 40 JKAB O=C(NCC(=O)N1CCCC[C@@H]1c1nc2ccccc2s1)c1sc2ccccc2c1Cl 24774850 FHQJEIIKONDUJR-MRXNPFEDSA-N 470.019 5.648 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1 27019442 BYIQGUPJPKEQEU-FPNTXNJKSA-N 481.596 5.688 0 40 JKAB Cc1ccccc1Nc1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1 27118216 YFGXJNQAADSVCN-UHFFFAOYSA-N 468.626 5.743 0 40 JKAB Cc1cc(C)c2nc(-c3ccc(C)s3)cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1 27977199 MVJXYFYUQRYOLM-UHFFFAOYSA-N 459.571 5.080 0 40 JKAB CCOc1ccccc1N(C(=O)Cc1csc(-c2ccsc2)n1)c1nc2ccccc2s1 28242609 MRZWLXHUFRFRML-UHFFFAOYSA-N 477.636 6.787 0 40 JKAB Cc1nc(NC(=O)c2ccc(Br)cc2)sc1-c1nc(-c2ccc(F)cc2)no1 31815321 IYLGHDTXENZMCP-UHFFFAOYSA-N 459.300 5.322 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1 32125392 GOVXAWHSGQNTEL-QFIPXVFZSA-N 471.601 5.180 0 40 JKAB CCOc1ccccc1[C@@H]1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1C(=O)CC 32616817 CZGRFHSLLMMYOO-DEOSSOPVSA-N 499.998 6.335 0 40 JKAB Cc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccco4)sc3c2)c1 33320709 JRDLGCODXZSLON-UHFFFAOYSA-N 452.561 5.250 0 40 JKAB Cc1ccc(/C=c2/s/c(=C\C(=O)c3ccccc3Cl)n(Cc3ccc(Cl)cc3)c2=O)cc1 33497293 PJXFKKIRJXZFAV-LUWDBDBNSA-N 480.416 5.066 0 40 JKAB Cc1nc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)sc1C(=O)N(C)C 33678996 CZENQEBSMFTWFN-VCLWAVCTSA-N 492.595 6.233 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 33700339 TWICTTZGZWMWLV-UHFFFAOYSA-N 477.835 6.708 0 40 JKAB COc1cc(CNCCc2ccccc2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1 36612664 FQQHITFKLQHHNZ-UHFFFAOYSA-N 483.406 5.116 0 40 JKAB Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)Nc3ccc(C)c(Cl)c3)cc2)o1 38653401 YPDKAAOORGITCX-UHFFFAOYSA-N 495.004 5.396 0 40 JKAB CSc1cccc(N2C[C@H](C(=O)N(Cc3ccccc3)c3nc4c(C)cccc4s3)CC2=O)c1 40160249 XPWBZZVDKHHBEH-HXUWFJFHSA-N 487.650 5.913 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1 40476999 LCADSYWWLKMYRF-UHFFFAOYSA-N 495.453 6.224 0 40 JKAB CCn1c(CNC(c2ccccc2)c2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 57273792 RYCYQKZDIAHTDP-UHFFFAOYSA-N 488.657 5.110 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)C(C)(C)Oc1ccc(C(C)(C)C)cc1 57315881 REQZLMSWXWUWCD-UHFFFAOYSA-N 484.644 6.946 0 40 JKAB CC(C)c1ccccc1OCCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 59471992 VROMQZFGWWPDQP-MUUNZHRXSA-N 474.626 5.393 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(Cl)cc1Cl 59559128 GGGDXSLKODIOJO-UHFFFAOYSA-N 499.467 5.442 0 40 JKAB Cc1c2c(c(-c3ccccc3)n1C)CC(c1ccccc1)=NN=C2SCC(=O)c1ccccc1 67340126 VSHSMJMLDXLJPQ-UHFFFAOYSA-N 463.606 6.324 0 40 JKAB C[C@H]1S[C@@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N(c2cccc(F)c2)C1=O 72422419 MUTCBANELWZEHL-MYYSRTQBSA-N 452.938 5.347 0 40 JKAB O=C(Cn1c(-c2cccc(Cl)c2Cl)nc2ccccc21)Nc1cnn(C[C@@H]2CCCO2)c1 84600225 QRKQEHVWWDXPRV-INIZCTEOSA-N 470.360 5.024 0 40 JKAB CCCCCCn1nc(C)c(C(c2ccccc2)c2c(C)nn(CCCCCC)c2O)c1O 100708485 SPYICUVONDDKNX-UHFFFAOYSA-N 452.643 6.448 0 40 JKAB CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)cc21 100741401 CTNUAEJOVUZVNR-IQGFKKISSA-N 492.660 5.351 0 40 JKAB CC1=C[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 103529446 QUJRAPHNHYOQJU-LUKWVAJMSA-N 462.977 5.044 0 40 JKAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)CC1 108945238 RSLMEADFOKYADZ-UHFFFAOYSA-N 465.981 5.528 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 216375480 TXDPXIJJXIIGDO-RUZDIDTESA-N 474.582 5.745 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Br)c(C)c1 222444249 LWUMSYREEMKVPL-JOCHJYFZSA-N 489.454 5.085 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 222656285 LNDPOWGLOKUMJY-HXUWFJFHSA-N 471.812 5.358 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)NC(C)C)cc1 222696378 DKKDAGLZRWWNCX-QHCPKHFHSA-N 463.449 5.820 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 222751599 CVAYCPNABBJHKI-FQEVSTJZSA-N 455.813 5.521 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223072240 GJRHYBQAGZGZJB-LEWJYISDSA-N 462.402 5.657 0 40 JKAB C[C@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc2c(c1)CCC2 223216763 WWZOZPCCRDIOJN-INIZCTEOSA-N 454.979 5.121 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223422558 GDSQHKXQFLRFSR-AWEZNQCLSA-N 490.258 6.176 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 223543678 ZIKLHOLILGLLKU-JOCHJYFZSA-N 495.516 6.506 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223597412 FSAMXWCMYQUHFS-HFZDXXHNSA-N 479.020 5.274 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 223676469 XAYZWLNMCPNUMB-SANMLTNESA-N 497.466 5.929 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223775981 OFABNWCACUCIRW-DNQXCXABSA-N 471.538 5.226 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223793903 GUBFICXLFUDXMP-IBGZPJMESA-N 459.055 5.358 0 40 JKAB Cc1c(Br)cnc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)c1Cl 223976903 SWGWVUUIHUACHU-UHFFFAOYSA-N 473.267 6.258 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 224097527 OUHXOPQAHJFTDV-MUUNZHRXSA-N 456.630 5.321 0 40 JKAB Cc1ccsc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N2C[C@@H](C)C[C@@H](C)C2)c(Cl)c1 224116682 SGVKAVGUEWEEQK-UOIPHLHCSA-N 497.133 6.764 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224159175 UAGGGWFSUMJTJC-HHHXNRCGSA-N 488.697 5.783 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)c(Cl)c1 224197502 IQXRFTJSOSPNTJ-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)c1 224246941 HYLGKXIIINKHDB-BJKOFHAPSA-N 478.042 6.965 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1cccc2ccccc12 224305771 HCHMNWUJTNAWOY-UHFFFAOYSA-N 470.544 5.529 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 224317417 OLOJWTHAZBUIGF-QHCPKHFHSA-N 487.040 5.156 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1cccc(Cl)c1 224488401 ZFAVCZQADQNREX-UHFFFAOYSA-N 460.755 6.333 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccc(-c4ccccc4)cc3)c2)cc1 224556978 RHAHFYZVBGFNKY-UHFFFAOYSA-N 495.575 6.760 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(N(C)C)cc1 224575589 BQJJKNBCCBLXDR-CLJLJLNGSA-N 469.614 5.124 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 224704567 MWXGTFALVITMHH-QHCPKHFHSA-N 461.071 5.461 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(Cl)cc1 224725412 PMBQYTRHUWWKIS-QGZVFWFLSA-N 495.845 5.203 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 224750875 ZCXGUYDCIQUBLO-LJQANCHMSA-N 471.439 5.166 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 224893228 PDDGFMISBRORAI-HHHXNRCGSA-N 491.031 5.418 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225044589 AQDDVIPYHDBGSX-YADHBBJMSA-N 485.628 5.221 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)ccc1C 225121741 PNQVOWIJAYYEGZ-RUZDIDTESA-N 450.623 5.247 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225128749 UFKJLAVCTLLKFJ-XMMPIXPASA-N 475.460 6.101 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 225189953 CSONMGITJQXEHA-DEOSSOPVSA-N 491.072 5.969 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 225332291 WQCIUPDFXLFMLQ-ZWKOTPCHSA-N 465.421 5.321 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(C3CCCC3)c2)N1c1ccc(OC2CCCC2)cc1 225382086 IOGIDWFPIAEZDY-RRPNLBNLSA-N 472.658 6.497 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225533240 BSMCLJTVAPAOLT-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC 225724071 RPBCPBKJEDQTHF-OXJNMPFZSA-N 481.420 5.103 0 40 JKAB CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225794248 WESADTXHIKAVBT-UHFFFAOYSA-N 493.437 5.239 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 225865369 QIHYUAUPPZKYGL-UHFFFAOYSA-N 469.006 5.659 0 40 JKAB Cc1nc(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCCC4)cc3C)c2)cs1 226055026 OLHSRGVLQFKJBX-UHFFFAOYSA-N 499.658 5.055 0 40 JKAB O=C([C@@H]1CCCO1)N1N=C(c2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)C[C@H]1c1ccco1 226782431 LIZXEWPLYILQCO-GMAHTHKFSA-N 487.943 5.298 0 40 JKAB Cc1c(Cl)cccc1S(=O)(=O)NC(=O)c1cccc(F)c1Oc1ccc(Cl)cc1 257202801 ANMFGVONWKWQIX-UHFFFAOYSA-N 454.306 5.352 0 40 JKAB CCN(C(=O)C(c1ccccc1)c1ccccc1)[C@H]1C[C@@H](c2ccccc2)OC2(CCNCC2)C1 257315307 VATAELJCUMETAV-NSOVKSMOSA-N 468.641 5.710 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccc(C)cc2)cc1 260928627 JVZFPKKGAWUXOK-HSZRJFAPSA-N 494.657 5.392 0 40 JKAB Cc1ccc(CNC(=O)c2nc(-c3cnc(NCc4ccccc4)s3)n3ccccc23)cc1 306134153 NEPWZNFTEVSNJU-UHFFFAOYSA-N 453.571 5.308 0 40 JKAB CCc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 408548152 PUGZDSWHIVLUFI-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB Oc1nc(CSc2nnc(COc3ccc(Cl)cc3)o2)nc2sc3c(c12)CCCC3 408580651 DMWRHWWVYNLNMN-UHFFFAOYSA-N 460.968 5.183 0 40 JKAB COc1cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc(Cl)c1OC 408632972 IIOCKZMIUCYAID-DHDCSXOGSA-N 452.319 5.014 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2)cc1 408662046 MUMUEMVCRXSYHS-UHFFFAOYSA-N 466.921 5.341 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccccc5C)cc4)c3)C(=O)[C@@H]2C1 408689367 YRCUMOVUXZAYEI-JWQCQUIFSA-N 466.537 5.885 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccc(F)cc2)cc1Cl 408696927 GHJZIRHSURUKHN-UHFFFAOYSA-N 484.314 5.728 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2ccc(F)cc2)c1 408697595 IIOUTVGXJOZMGU-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(Cl)cc2)c1 408698528 QQBISXVSXKZDFV-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)C1=O 408815910 SYBMRSNBTCQEIY-NVNXTCNLSA-N 456.720 5.487 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 408816748 UNJLHXGHTCKFRD-XKZIYDEJSA-N 486.376 6.822 0 40 JKAB COc1ccc(N(C)C(=S)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1 408978483 ISKRQYWSDCBCQG-UHFFFAOYSA-N 488.663 6.929 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1C 408981950 WQPHLHXQVKMDKW-UHFFFAOYSA-N 456.596 7.348 0 40 JKAB CCc1ccccc1NC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(C)cc1 409004097 ALGBBANQXGMCQN-UHFFFAOYSA-N 491.440 5.694 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)Cc2ccc(Cl)c(Cl)c2)cc1 409004682 PWIXIBWSVOXRPO-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB CCCOc1c(I)cc(CNc2cccc(Cl)c2C)cc1OCC 409111205 BIECMKVIWAAKPF-UHFFFAOYSA-N 459.755 6.053 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)C1=O 409126145 NZMJCPUZIJLCOH-XDHOZWIPSA-N 462.365 5.019 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccco3)OC2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 409191223 DRBOVIDZFHJNHA-PJBLTWOLSA-N 463.873 5.295 0 40 JKAB Cc1ccsc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)c(Cl)c2)C1=O 409201928 PDEJIUFTTPZWFK-VGOFMYFVSA-N 471.785 5.147 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)C(c3ccccc3)c3ccccc3)n2C)cc1C 409204258 DGVBKXILPUEKLU-KARKAFJISA-N 488.656 7.297 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2Sc2ccccc2)C1=O)Nc1cccc(F)c1 409234782 YCVPSUVRVXOAAJ-BKUYFWCQSA-N 464.543 5.652 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1O[C@H](C)CC 409374284 LIKGNUSCKXJTDG-IXOWOOARSA-N 496.629 5.863 0 40 JKAB C[C@@H]1Cc2cc(-c3oc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c4c3CC(=O)O)ccc2O1 524731430 XPBITMNBOGYZDP-CQSZACIVSA-N 468.461 5.529 0 40 JKAB biogenic Cc1c(COc2ccc(CN3CCCC[C@@H]3C(=O)O)cc2Br)cccc1-c1ccccc1 584904825 QRXBPPWUGITQLE-RUZDIDTESA-N 494.429 6.443 0 40 JKAB in-vitro Cc1cc(OC[C@@]2(O)CCCN(Cc3ccc(OCCN4CCCCC4)cc3)C2)cc(C)c1Cl 585271691 JFTLRKDQDQOLEU-MUUNZHRXSA-N 487.084 5.227 0 40 JKAB Cc1ccccc1-c1ncc(CN2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)cn1 643561788 AEQQKVDKBZGIDB-XMMPIXPASA-N 498.671 5.344 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)COc3ccc(Cl)cc3)CC2)C1 643570908 XXMQGYKWYNWCCX-UHFFFAOYSA-N 471.041 5.065 0 40 JKAB Cc1cnccc1C(=O)N1CCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1 643589533 ZKWCXWGOAOVLJM-UHFFFAOYSA-N 479.964 5.479 0 40 JKAB Cc1ccc(CN(C[C@H]2CCCO2)C2=NCCCCCCOc3ccccc3Oc3ncccc32)o1 1615137414 JFMGGZDGBWUBKW-HSZRJFAPSA-N 489.616 6.156 0 40 JKAB CCC[C@H]1CC[C@H](C2COc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC2)CC1 1911936382 PEDJXJZUJMTWBB-YHBQERECSA-N 450.622 8.654 0 40 JKAB CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cccc(C)c2)Cc2cc(F)c(F)cc21 2037885024 QIJXPYJINLLCDN-UHFFFAOYSA-N 491.582 5.174 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)Nc2ccccc2)cc1 884115 YTYPVXLXYQXVDR-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1Cl)n1cc(-c2ncc(C(F)(F)F)cc2Cl)cn1 1385642 VXSLVFVWGGRFOW-UHFFFAOYSA-N 456.660 5.161 0 40 JKAB Cc1cccc(Cl)c1OP(=O)(Oc1c(C)cccc1Cl)Oc1c(C)cccc1Cl 1569100 OLSCXNLDDIJKKO-UHFFFAOYSA-N 471.704 8.217 0 40 JKAB O=S(=O)(c1ccccc1)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@]1(Cl)Br 1712204 WZFACOQZAJGHLM-LIKPIUCQSA-N 459.792 5.450 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(C)cc4)c3)nc2c1 1858256 IOSXSDJXYFCKSA-MRXNPFEDSA-N 478.017 7.097 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1-2 2073807 DKVBDJBLGXSRSI-RUZDIDTESA-N 470.598 7.116 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1cccc2ccccc12 2093875 QBMAGMFQKIMOCL-UHFFFAOYSA-N 490.441 7.809 0 40 JKAB Cc1cc(OC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCCC3 2148141 RCCQMPCQMGUQBC-NRFANRHFSA-N 477.557 5.022 0 40 JKAB biogenic COc1ccc([C@H]2N(c3ccc(C)cc3)N=C(C(C)=O)N2c2ccc(N3CCCC3)cc2)cc1OC 2177882 MJDXFVIEEPHBQV-GDLZYMKVSA-N 484.600 5.540 0 40 JKAB COc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2c(F)cccc2Cl)cc1O 2202375 JEQWWYQFQYFVPN-UHFFFAOYSA-N 467.884 5.604 0 40 JKAB biogenic S=C1N[C@@H](c2ccc(Cl)cc2Cl)N2C(=S)N[C@@H](c3ccc(Cl)cc3Cl)N12 2217720 MAJJHKZWILAELO-ZIAGYGMSSA-N 464.230 5.293 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(Cl)cc4)n2)Cc2cc(C)ccc2O3)cc1 2691511 MOMYOFBUBBDNQT-UHFFFAOYSA-N 488.012 6.841 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3011170 NZMRGRKTRWFZPA-YJYMSZOUSA-N 494.857 5.186 0 40 JKAB O=C(N[C@@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccccc1Cl 3109637 MCYYUTZTSODOEP-CQSZACIVSA-N 481.421 6.838 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)NCc1ccc(F)cc1 3253200 NQXDKTFPUZDHFB-UHFFFAOYSA-N 460.477 5.357 0 40 JKAB COc1ccc(C)cc1-n1c(SCC(=O)Nc2cccc(C)c2C)nc2ccccc2c1=O 3280809 ADPWEBLICDENSN-UHFFFAOYSA-N 459.571 5.050 0 40 JKAB CCC(CC)NC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 3283502 VJDUZNFBZZUFOM-UHFFFAOYSA-N 473.440 5.153 0 40 JKAB COc1ccccc1Nc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3 3365766 PFVCZAKAVKTZBP-UHFFFAOYSA-N 454.020 6.878 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ncnc2sc(-c3ccccc3)cc12 3380275 DSKAWCWYLMIDSW-UHFFFAOYSA-N 476.911 6.105 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(OCCC(C)C)c1)N(CCCN(C)C)C3=O 3655673 XSQGYNHZXMHTHU-AREMUKBSSA-N 476.617 5.332 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)cc1Br 3770818 ITLXHUPAZRCJQK-UHFFFAOYSA-N 465.347 6.525 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1cccc(-n2cccc2)c1 4124762 UMTHUFRMWKAXAD-HHHXNRCGSA-N 491.374 5.792 0 40 JKAB CCOc1ccc(NC(=O)Cn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)cc1 5949181 RSRBMFQQJLBFCF-UHFFFAOYSA-N 469.257 5.186 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3)c2[C@@H](c2ccc(Br)cc2)N1c1cccc(C(F)(F)F)c1 6446774 QBEINMLQNLURTK-JOCHJYFZSA-N 498.302 6.608 0 40 JKAB COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(C(F)(F)F)cc2)c1 8604026 BEEONCRBEQNWHV-UHFFFAOYSA-N 454.404 5.965 0 40 JKAB aggregator CCCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 8738230 GSMMDYXGJMBJND-ZCYQVOJMSA-N 453.369 7.025 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)cc1 8832126 KFNJJRIIRVHMJE-VXLYETTFSA-N 458.561 7.937 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(CC)cc2)cc1OCCC 8867888 XRSHFARIKFTMRC-QGZVFWFLSA-N 453.539 5.283 0 40 JKAB Brc1cc(Br)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1)O2 9186508 SBFMBBGUTDYABX-RBBKRZOGSA-N 484.191 6.454 0 40 JKAB COc1cccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)[C@H]2CCCC[C@H]2S3)c1 9232023 ROKYFPAQRWSTNF-VQTJNVASSA-N 497.617 5.243 0 40 JKAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1 9284834 KXPKHEMSRDBUAL-UHFFFAOYSA-N 494.598 5.374 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(C)cc2)cc1Cl 9307935 ACFIPGHRSSRDLQ-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3n2C2CCCCC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9337963 KMBMEEPBLBAYCE-HXUWFJFHSA-N 485.675 5.294 0 40 JKAB Nc1ncc(Oc2ccccc2Br)c(-c2ccc(OCc3ccccc3F)cc2O)n1 9344583 DFQPFDFCCSMLBE-UHFFFAOYSA-N 482.309 5.704 0 40 JKAB biogenic COc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)n(CCO)c3ncn2n1 9348042 QUERTPAGDFDIOG-UHFFFAOYSA-N 461.525 5.081 0 40 JKAB CCCCC(=O)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 9365934 QXEQUGSSNUSSOE-UHFFFAOYSA-N 452.911 5.070 0 40 JKAB COc1ccccc1-n1c(S[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nc2ccccc2c1=O 9390379 IOTIKWHJPSQYKL-OAHLLOKOSA-N 490.610 5.162 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(c1ccccc1)c1ccccc1 9403005 HZXWORQCLUBHDO-UHFFFAOYSA-N 460.574 5.091 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2cccc(Oc3ccccc3)c2)N1Cc1ccco1 9408985 YLWHTIOPGRTVGD-HHHXNRCGSA-N 463.493 5.913 0 40 JKAB O=C(c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCCC[C@@H]1c1cccnc1 9411064 YUNFOEZGLVELHJ-NJDAHSKKSA-N 455.484 5.306 0 40 JKAB Cc1ccc2occ(CC(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)c2c1 9430858 ZCEWHJASTYCSKK-UHFFFAOYSA-N 458.901 6.574 0 40 JKAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 9463662 DVQVHHWSFREDQV-OAHLLOKOSA-N 475.643 5.810 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2Cc2ccco2)cc1 9480002 ZSMNAOJEQFNAFL-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB Cc1cc(C)nc(SCc2ccccc2C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)n1 9487262 YLVTUHQXZRQAEQ-UHFFFAOYSA-N 471.630 5.460 0 40 JKAB CCCOc1ccc(C2C(C(=O)OCC)=CN(Cc3ccc(F)cc3)C=C2C(=O)OCC)cc1OC 9497921 IBZJNODNDREEKN-UHFFFAOYSA-N 497.563 5.117 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)o2)cc1C 9518411 ZQNMKLXDAFWFOU-UHFFFAOYSA-N 453.292 5.910 0 40 JKAB C[C@H]1CCc2c(sc(NC(=O)Cc3ccc4c(c3)OCO4)c2-c2nc3ccccc3s2)C1 9521403 WLCFCDIOPUAWLF-AWEZNQCLSA-N 462.596 6.060 0 40 JKAB O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9536083 DGIGZZMVLZFBFC-UHFFFAOYSA-N 465.557 5.105 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1cc(Cl)ccc1Cl 9631910 MSGYXKHPACOXJC-UHFFFAOYSA-N 499.379 5.701 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(F)cc1)c1ccccc1Cl 9670647 DNBWCKVWPZVMHG-QHCPKHFHSA-N 450.897 5.045 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)Cn1nnc2ccccc21 9781450 SVEHPCPHSWELPM-VWLOTQADSA-N 472.592 6.398 0 40 JKAB Cn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1cc2cc(Cl)ccc2o1 9892587 OKDHHDGNLGAMLR-UHFFFAOYSA-N 487.069 6.468 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10324235 QBSMROIYIXQCAK-UHFFFAOYSA-N 497.831 6.174 0 40 JKAB CCOc1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C(C)C)cc3)N2C1=O 11692302 MHXSLHBCEXYKJD-LSYYVWMOSA-N 479.580 6.173 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCc3cc(C)ccc3C)ccc2c1=O 11865233 YEYOGFOVWQXAQP-UHFFFAOYSA-N 454.444 6.683 0 40 JKAB biogenic CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1 12137455 WNSXUKZAGXRDAB-DEOSSOPVSA-N 452.576 5.006 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@H](C)O)cc4)c(Cl)c3N2)cc1 12383699 HDWPAJWJBOYYBC-RZAIGCCYSA-N 494.901 5.511 0 40 JKAB CC1=C[C@H](c2ccc(Cl)cc2)[C@@](C(=O)O)(C(=O)n2nc(-c3ccccc3)cc2-c2ccccc2)CC1 12416745 BHBPHDUYYBUGKG-FYBSXPHGSA-N 496.994 7.106 0 40 JKAB O=C(c1ccccc1Nc1ccc(SC(F)F)cc1)N(C1CCCCC1)C1CCCCC1 12524218 SFPLCSGZVMDWHA-UHFFFAOYSA-N 458.618 7.853 0 40 JKAB CCCCn1c(SCc2nnc(-c3ccc(Br)cc3)o2)nnc1[C@@H](CC)N(C)C 12589081 LJKZHWHEIAKBJJ-MRXNPFEDSA-N 479.448 5.196 0 40 JKAB CC(C)n1cc(C(=O)N(C2CCCCC2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cn1 12645010 LJMMKOXJHQBDMB-VWLOTQADSA-N 450.627 5.429 0 40 JKAB CCOc1ccc2nc(N(Cc3cccnc3)C(=O)Cc3ccc4ccccc4c3)sc2c1 12663822 DFFIWHOUHKXZKM-UHFFFAOYSA-N 453.567 6.019 0 40 JKAB CC(C)(C)c1ccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 12781438 FVXYRMBOLGMDNX-QFIPXVFZSA-N 492.645 5.049 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)NC[C@@H](C)c2ccccc2)n1Cc1ccccc1 12788196 VREHGLDTHVXDCB-QUCCMNQESA-N 460.603 5.295 0 40 JKAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 12793144 LBFGLMTZGDJGSX-UHFFFAOYSA-N 482.161 5.727 0 40 JKAB CC1(C)CCc2c(cc(OCC(=O)Nc3ccc4c(c3)OCO4)c3c(-c4ccccc4)cc(=O)oc23)O1 12893137 XLTDBTBDRKZHGF-UHFFFAOYSA-N 499.519 5.310 0 40 JKAB biogenic Cc1ccc(-c2nn(CN3CCC[C@@H]3c3nc4ccccc4s3)c(=S)n2-c2ccc(C)cc2)cc1 13070324 ALRAAJOBJPDHKB-XMMPIXPASA-N 497.693 7.091 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)N3CCOCC3)c3ccccc3)n2C2CCCCC2)cc1 13113121 PXSLVIKWXCYVOM-DEOSSOPVSA-N 492.645 5.151 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1Cl 13131897 KSWAFDRISRFHJL-UHFFFAOYSA-N 487.364 6.074 0 40 JKAB C[C@H](OC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)N1CCCc2ccccc21 13148203 PIFREYVCGBTDDC-IBGZPJMESA-N 458.583 5.591 0 40 JKAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)s1 13150127 YXYPZNVWUGDWDZ-GOSISDBHSA-N 467.591 5.622 0 40 JKAB CN(c1ccc(-c2csc(NC(=O)c3sccc3-c3ccccc3)n2)cc1)S(C)(=O)=O 13164156 MCBQIBCSYARPBL-UHFFFAOYSA-N 469.613 5.187 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1 13497880 XPNAEFBSUVSKFF-SANMLTNESA-N 480.605 5.662 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 13498154 MMWLKIBMYXKYSG-VWLOTQADSA-N 468.569 5.398 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 13511578 ATXDEDKBOFKTTG-SDHOMARFSA-N 460.505 5.056 0 40 JKAB O=C(NCCCc1ccccc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 13670764 XUSFEADHJJJRHD-UHFFFAOYSA-N 484.621 5.445 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)cc2)cc1 13676442 HNZMGKGMKMWKCZ-HXUWFJFHSA-N 464.631 5.609 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccccc3)n3nc(NC(=O)/C=C/c4ccccc4OC)nc3N2)cc1 13758442 VRZMYFWIOHBALN-WVFRKBACSA-N 481.556 5.094 0 40 JKAB Ic1cccc(C2=Nc3cc4c(cc3[C@@H](c3ccccc3)O2)OCCO4)c1 13945496 GLHGJQYENSFWTD-OAQYLSRUSA-N 469.278 5.260 0 40 JKAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCc1ccccc1Cl 15491240 DYTDNWONMRHNBO-CQSZACIVSA-N 470.019 5.243 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1cc(C)ccc1C 15783729 IHBPPRHZJAZHKH-BJKOFHAPSA-N 482.609 5.785 0 40 JKAB CC[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cc(Br)c(O)c(Br)c2)N3)C1 15945423 NQZWQEZWWZMJIX-ZKANADHPSA-N 486.229 5.923 0 40 JKAB CCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1 16043925 UKIBAHSVZADIJQ-MBBDBFLNSA-N 482.646 5.221 0 40 JKAB COc1ccc([C@@H]2SC(NC(=O)Nc3ccccc3)=NN2C(=O)Nc2ccccc2)cc1OC 16227275 UZHAIYQSKBQLOZ-NRFANRHFSA-N 477.546 5.076 0 40 JKAB Clc1ccc(CSCCOCCSCc2ccc(Cl)cc2Cl)c(Cl)c1 16385038 FFOMNZZCHRMYMN-UHFFFAOYSA-N 456.287 7.483 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccc(-c2cc(Cl)ccc2Cl)o1 16431219 KUEHWQAQCJWNBE-UHFFFAOYSA-N 482.801 6.643 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccccn2)ccc1OCCC(C)C 16736774 TZNVFJAHJXERCK-AREMUKBSSA-N 484.552 5.680 0 40 JKAB O=C(Nc1cc2c3c(c1)[C@@H]1CCC[C@@H]1CN3C[C@H]1CCC[C@H]21)c1ccc(Br)cc1 17781806 PQKUDYPBYPMZIW-DGQTTZFYSA-N 451.408 6.302 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)c1c(c3ccccc3n(C)c1=O)N2 18197692 PZSHFSURVHOAGQ-QHCPKHFHSA-N 452.945 5.923 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2F)Cc2ccc(Cl)cc2Cl)cc1 20012412 NVPTXZMEGQBIHH-UHFFFAOYSA-N 499.366 5.410 0 40 JKAB Clc1ccc([C@@H](c2nnnn2C2CCCC2)N(Cc2ccccc2)Cc2cccs2)cc1 20098740 RQBLOCWUHIMPPL-DEOSSOPVSA-N 464.038 6.295 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1Cl 20461226 SSQAOGGETMFPGZ-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB CC(C)C[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 20492836 UDYPQDCJDUOQFM-BEFAXECRSA-N 457.423 5.052 0 40 JKAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc23)cc1 20573929 FTMKYENGAWCXGY-NDEPHWFRSA-N 485.609 5.037 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc4nn(-c5ccccc5)nc4cc3C)o2)cc1Cl 20610950 BAQYWINZCQEVFR-ACCUITESSA-N 468.944 6.603 0 40 JKAB C[C@@H]1CCC[C@H](NC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)[C@@H]1C 20645507 UQNBXSOAPDYHBE-SXGZJXTBSA-N 456.011 5.315 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4ccc(C)c(Cl)c4)ccc32)cc1 20766065 JZYAAHSUAFFVEH-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc4ccccc4n32)cc1 20970469 XQXGMQKEZZODNB-RUZDIDTESA-N 454.530 5.371 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 21124727 GSHSYMVPJTUJAO-LFIBNONCSA-N 491.591 5.463 0 40 JKAB N[C@@H](CC(=O)O)[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1Cl 21302258 UXMOVIIOTRVXOG-UPVQGACJSA-N 470.352 5.235 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(C(C)C)cc2)CC1 21576608 NVKMOKSFTKREMB-MDWZMJQESA-N 454.014 5.564 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1 21937122 MJGSJPORRVVGAU-GOTSBHOMSA-N 468.582 5.038 0 40 JKAB Cc1cccc(-c2noc(CN(C(=O)c3cccc(OCc4ccccc4Cl)c3)C(C)C)n2)c1 22255387 SVGGJFOLOFDACQ-UHFFFAOYSA-N 475.976 6.328 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(Cc2ccc(OC)cc2)c1-c1ccc(OC)c(OC)c1 22746530 ZULREGAROCKWRB-UHFFFAOYSA-N 488.584 5.871 0 40 JKAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCc4cccc5ccccc45)nnc23)cc1 25389742 RRQIPOCELYEVGV-UHFFFAOYSA-N 462.578 5.846 0 40 JKAB O=c1[nH]c(CN(Cc2ccccc2)Cc2ccccc2)nc2scc(-c3ccc(Cl)cc3)c12 25747787 TVPKGKSAVOZSOJ-UHFFFAOYSA-N 472.013 6.507 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](Nc2cccc(C(F)(F)F)c2)c2cccnc2)c1C 26770927 HHGBQCGGUODOIG-QHCPKHFHSA-N 481.543 7.233 0 40 JKAB Cc1ccc(CN2CCN(c3cc(C(C)(C)C)nc4c(-c5ccc(F)cc5)c(C)nn34)CC2)c(C)c1 32929406 JAVVOBCKQXKSJR-UHFFFAOYSA-N 485.651 6.080 0 40 JKAB CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCc3ccccc3Cl)nnc12 32986113 LBIAHUOBCPLUQQ-UHFFFAOYSA-N 496.036 5.072 0 40 JKAB Cc1ccc(-c2ccc(SCc3nc(-c4ccc(Br)cc4)no3)nn2)cc1C 33022089 ITGVRIIAKZYIDV-UHFFFAOYSA-N 453.365 5.865 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CCCC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1 33341071 XDOWRPZWYLXTSX-QGOAFFKASA-N 464.465 5.169 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)cc3C)c(Br)c2)cc1 33386248 YTCXWYDIVUBWAH-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3cccc(Cl)c3C)cc2Br)c1C 33655601 DDBNMYVKXHICPV-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)C2CCCCC2)cc1Cl 33746437 VXZJMGRQRLBGMK-UHFFFAOYSA-N 487.021 5.464 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 35175845 XTSPSSKGBBGUIA-UHFFFAOYSA-N 492.567 6.058 0 40 JKAB Cc1ccc(OC(F)F)c(C(=O)CSc2nc3ccccc3c(=O)n2[C@H]2CCC[C@H](C)[C@@H]2C)c1 35459501 PNBXZCAIGSODJH-FIKGOQFSSA-N 486.584 6.279 0 40 JKAB COc1ccc(-c2cc(C(F)F)nc(Nc3nc(-c4cn(C)nc4C)cs3)n2)cc1OC 36613674 YVETUFBWRLFTQD-UHFFFAOYSA-N 458.494 5.007 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2c(-c3ccccc3)csc2c1=O 38486776 JGVWEBQXWCHCHT-UHFFFAOYSA-N 463.628 5.999 0 40 JKAB C[C@@H]1CN2CCC[C@H]3CCCCCC[C@H]4CCN5CCC[C@@](O)(CCCCCC[C@@H]1O[C@H]32)[C@H]5O4 38748923 VJEURJNEIZLTJG-JEZHGSKMSA-N 476.746 5.696 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 44900296 UQHKNYJXHUXCDA-QFIPXVFZSA-N 472.994 5.554 0 40 JKAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@H](CC1CCCCC1)c1ccccc1 57265424 KTHMGMLINZEHQS-OAQYLSRUSA-N 473.543 5.520 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)c3cnn(-c4ccc(C(F)(F)F)cn4)c3C)cn2)cc1C 58168933 HWTTZPNVMRPFOZ-UHFFFAOYSA-N 467.451 5.651 0 40 JKAB O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)Nc1cccc(Cl)c1Cl 59109411 SKQRXLLFCUIICI-UHFFFAOYSA-N 494.094 6.094 0 40 JKAB Cc1ccccc1NC(=S)NC[C@]1(C)C[C@H](NC(=S)Nc2ccccc2C)CC(C)(C)C1 59461418 ZOZPNNFMJYPOLN-FQRUVTKNSA-N 468.736 6.161 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C(=C[C@H](C)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C)C1 85341220 NOPISXRMEVEHTH-FSKAFNNLSA-N 454.739 8.228 0 40 JKAB biogenic,in-vitro Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=O)N(c4cccc(Cl)c4)[C@@]2(C)Oc2ccccc23)c(C)c1 100032629 COUXTHNVBCQKDP-UMFSSWHCSA-N 461.949 5.591 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H](C(=O)Nc2ccc(Br)cc2)[C@H]2C=C[C@H]1C2 100519898 YEJQQBPJHJVILR-OYUDYFSCSA-N 490.195 5.227 0 40 JKAB COc1ccc(N2C(=O)/C(=C/Nc3cc(C)nn3-c3ccc(C)cc3)c3ccccc3C2=O)cc1OC 103004103 FSFSNLIBIFUWFL-JJIBRWJFSA-N 494.551 5.146 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 107907313 SYVUXAJXFOVXAY-GOSISDBHSA-N 483.852 6.195 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222496893 SFLVXQQKAHZAMJ-RUZDIDTESA-N 485.628 5.221 0 40 JKAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 222850320 GAVTVUCSNPZFRR-VQTJNVASSA-N 460.372 5.624 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223035767 SKRZEQCMNZFFBS-QFIPXVFZSA-N 485.628 5.222 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1nnc(SCc2ccccc2)s1 223232980 BOMPZLZVLJXLOG-UHFFFAOYSA-N 496.639 5.192 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 223284835 QLEMFTDGHDQFCQ-INIZCTEOSA-N 453.435 5.419 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 223536445 BZGGQRGRTDNALV-FNZWTVRRSA-N 497.010 5.413 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)cc1Cl 223556757 MUYNHAYSCWONFQ-BJKOFHAPSA-N 460.990 5.871 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 223966137 YWQGSFRERQBPPC-LOSJGSFVSA-N 488.016 5.661 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224006211 YKLPDXANHRVINS-GDLZYMKVSA-N 484.684 6.083 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224109830 ZCYSMCRISFDNCI-SANMLTNESA-N 497.466 6.011 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1Cl 224152383 MHNDAISKHDZWQE-MRXNPFEDSA-N 479.846 5.367 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)c1 224245258 SHDSKKUVVGNJIB-DNQXCXABSA-N 454.555 5.056 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 224312273 PEWUJTAQZHAOQS-HXUWFJFHSA-N 453.435 5.170 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 224322219 FXTZJRSFSOCTSN-XMMPIXPASA-N 473.082 5.748 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 224343417 HRGPJYYIGFBTMT-DQEYMECFSA-N 492.570 6.631 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224382872 OEHNZTZLAOPVBI-MHZLTWQESA-N 491.075 6.054 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccc(C)cc1 224468726 HFCGNXSPNBMZHY-UHFFFAOYSA-N 453.538 7.017 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(OC)c2)cc1 224541840 DSLPRXMWEQALMJ-DQEYMECFSA-N 456.571 5.067 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1CSc1ccccc1 224652368 VGGSFXWPOGIFIO-UHFFFAOYSA-N 466.817 7.590 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1CSc1ccc(C)cc1 224669036 VLKQWDDLNMCZKK-UHFFFAOYSA-N 491.634 6.940 0 40 JKAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1CSc1ccc(Cl)cc1 224677681 LRPDRKPCHGQNEO-UHFFFAOYSA-N 481.061 5.989 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)cc1 224910740 VCFNUXVNGOWFSK-FTJBHMTQSA-N 473.573 6.365 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)o2)cc1 224914571 JQMSCKUDFNHAJY-JXMROGBWSA-N 479.580 5.488 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1Cl 224953288 CKONDFSSWQEJKG-JWQCQUIFSA-N 475.017 6.020 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 225132809 YQYBKEQFXOWKCI-LJAQVGFWSA-N 486.656 5.355 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)cc1C 225152366 WKNTUPRNOQILRI-IZZNHLLZSA-N 473.646 5.669 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(CC)cc1Br 225185334 BQRMXKGCTGJDFO-JOCHJYFZSA-N 489.454 5.032 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 225225536 GTVQALWAJLZVLS-FQEVSTJZSA-N 453.435 5.419 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 225300477 LJKNMULXRGNHAI-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1 225350484 UNTXFMMFZDMOFV-RRPNLBNLSA-N 468.626 6.145 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1C 225369513 DDNJIDULJLGEHN-MUUNZHRXSA-N 486.656 5.547 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)ccc1C 225427004 LDRSVTGFCLFGBO-NDEPHWFRSA-N 491.075 6.056 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2)o1)Nc1ccc(F)cc1 225599337 GDAHYFLOMZTWPD-CLJLJLNGSA-N 486.572 5.482 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 225639483 UTPZSLOQZNMZEQ-IERDGZPVSA-N 451.394 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 225641409 HDXPQSYJHFGXSN-BTYIYWSLSA-N 469.840 5.911 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)COc3cccc(C(F)(F)F)c3)c2)cc1 225812431 RLOLQOODKQNTGY-UHFFFAOYSA-N 455.476 6.251 0 40 JKAB C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)n2)C1 225991698 HBXFMGHMPPWZOM-KRWDZBQOSA-N 476.065 5.694 0 40 JKAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)c2cccc(Cl)c2)C1)N1CCCCC1 257236606 HCYOVVZFUIBWQW-SANMLTNESA-N 472.988 5.183 0 40 JKAB CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2cccc(Cl)c2)CC1 257251065 JPGKKBVTLOSBRX-UHFFFAOYSA-N 477.048 6.050 0 40 JKAB Cc1cc(Oc2ccccc2C)nc([C@@H]2CCCN(C(=O)c3ccccc3Cn3ccnc3)C2)n1 257284159 PBKUNNCUVRYGJO-HSZRJFAPSA-N 467.573 5.150 0 40 JKAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2c(F)cccc2F)CC1)N1CCCCC1 257288104 PSVVMHSDVXZMNK-UHFFFAOYSA-N 490.978 5.322 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(C(C)C)ccc2OCC(=O)O)C1 257303256 SGKFSQQLMIRFRN-ARNLJNQMSA-N 459.970 5.414 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@@H](c2cccc(Cc3ccccc3F)n2)C1 257311346 UJAFVOSQUBOQBR-JOCHJYFZSA-N 468.532 5.414 0 40 JKAB CO[C@@H]1C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](OC(C)=O)C[C@]12O 257348975 KKZZRXPTKPNXLC-VUIMWDSYSA-N 476.742 6.779 0 40 JKAB COc1cc(COc2c(Br)cc(C(=O)O)cc2OC)ccc1OCc1ccccc1 408540390 REDXNAMHBSFJCN-UHFFFAOYSA-N 473.319 5.323 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408555573 HGQHAQJFDYAKMA-UHFFFAOYSA-N 479.791 6.675 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc2C)c(C)c1 408603745 FSRQVVIHSQANNG-UHFFFAOYSA-N 452.620 5.111 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)C(=O)c2c(-c3ccc(OCC)cc3)cc3ccccn23)cc1 408675044 GCZISROVVZFVGK-UHFFFAOYSA-N 484.552 5.783 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4CC=C(C)C[C@@H]4C3=O)c2)cc1 408678491 FQQDZSFPSRLXMP-ZEQRLZLVSA-N 474.557 5.132 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(C)cc3)nc2-c2ccc(Br)cc2)cc1 408693590 ANHOVQZDOMQQAX-UHFFFAOYSA-N 477.362 5.656 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12 408731723 MSOVQHFPVALVDY-UUSJWDGRSA-N 463.533 5.134 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)c(C)c1 408748917 CRNYJJYDCIQAOZ-RTBURBONSA-N 450.629 6.193 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(-c3ccccc3)cc1)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 408754567 NXLSOYFKULDNRP-KOUWNTBJSA-N 479.579 6.777 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccc5c(c4)OCO5)cc3)S2)cc1 408783633 PMPKLWLILHWODD-ZSJKCPIUSA-N 460.555 5.156 0 40 JKAB O=C1OC(c2sc3cc(Cl)ccc3c2Cl)=N/C1=C/c1ccccc1OC(=O)c1ccccc1 408838159 CMWRRJLETKTMLS-LDADJPATSA-N 494.355 6.772 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C2=O)c1 408943908 ZOBFIZDDHUCNTA-NDENLUEZSA-N 452.919 5.583 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1)c1ccc(Cl)cc1 408996031 GPEXKUXPIAQFQN-LJQANCHMSA-N 498.362 5.351 0 40 JKAB Cc1cc(C)c(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c(C)c1 409119529 PMJGNSYRBNPWHW-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(F)c1 409142610 BBYKHRCUKLIVHC-QFIPXVFZSA-N 471.937 5.878 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cccc(SC)c2)C1=O 409164677 LXWKDEBARAVWDK-HYARGMPZSA-N 478.595 5.635 0 40 JKAB Cc1ccc(OCc2ccc(C(=O)O[C@H](C(=O)c3ccc(C)cc3)c3ccccc3)cc2)cc1 409179591 QLJCREXNCHTKAF-LJAQVGFWSA-N 450.534 6.663 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(Br)cc1 409206327 UNMGMDULMMNCBD-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccc(F)cc4)c(Cl)c3)C2=O)cc1 409246671 ADAFSXHOFISVBP-WSDLNYQXSA-N 485.342 6.113 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409341881 GAULJEUHKUJAGD-UHFFFAOYSA-N 496.633 5.296 0 40 JKAB O=C1S/C(=C\c2c(OCc3ccccc3)ccc3ccccc23)C(=O)N1c1cccc(Cl)c1 409343229 DHWYYCOTYFDNPD-XYGWBWBKSA-N 471.965 7.313 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccccc3Br)[C@](O)(C(F)(F)F)[C@H]2C1 409348952 QFJLFPLRYBPKLZ-SPKLELGKSA-N 461.322 5.364 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1ccc(Cl)c(Cl)c1 409356583 ICQSJRJAPXONLI-UHFFFAOYSA-N 491.824 5.275 0 40 JKAB CCCN1CCCCN(C(=O)COc2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562543 ZKTBCFWFZFYYRO-RSXGOPAZSA-N 499.051 5.584 0 40 JKAB Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CCCNc3ccc(Br)cc3C2)cn1 643569465 HAKNSUQXHGZQBT-UHFFFAOYSA-N 493.449 5.113 0 40 JKAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643573661 GZZDHWHANMRGOM-UHFFFAOYSA-N 475.507 5.276 0 40 JKAB COc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OC[C@H](CC(C)C)NC2=O)CC1 643580290 UBOSPRYLGGEQAD-DEOSSOPVSA-N 492.660 5.254 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)c1ccc2c(c1)OCCCO2)c1ccc(I)cc1 668041 KONUXGZUCMXNRF-NRFANRHFSA-N 499.348 5.166 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 681701 FAYFAXDFMPVUCZ-IFMALSPDSA-N 494.521 5.657 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccccc2C)c1C 778374 JDXJOEVPFSUAIL-UHFFFAOYSA-N 477.369 5.963 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(COc3ccccc3C)n2-c2ccccc2)cc1 786839 JVUKNCNHXDSFMH-FQEVSTJZSA-N 486.597 5.477 0 40 JKAB O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)N1CCCCCC1 845239 JTBLLIOAQLCDTO-UHFFFAOYSA-N 467.289 5.194 0 40 JKAB Cc1ccc(O)c(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)c1 865886 PNULBEFRTVXPQE-BXUZGUMPSA-N 456.877 5.525 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(COc3ccc(C)cc3)n2-c2ccccc2)cc1 878131 FQQWWJBBWDUMLY-HXUWFJFHSA-N 486.597 5.477 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1ccc(C)cc1 1340139 IJBZGZSPOXNUBB-UHFFFAOYSA-N 464.620 5.073 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 1371343 CEGWDYBWDSNGEP-UHFFFAOYSA-N 473.504 5.247 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)CCC3)cc1OC 1380151 WTKGOCMHQBBNLD-HHHXNRCGSA-N 488.584 5.232 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2Br)cc1 1577207 UXLDHZJHKXURKG-UHFFFAOYSA-N 484.991 5.050 0 40 JKAB biogenic CCCCCOC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc2c1 1770206 OZQGRNMALQFDBE-UHFFFAOYSA-N 464.436 5.600 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(C)cc4C)ccc3O)nc2c1 1848541 QAWCOWVYUBWQRC-MRXNPFEDSA-N 473.598 6.458 0 40 JKAB CCCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)coc3c(C)c2oc1=O)C(=O)O 2101738 HQSHRBUJRYTZHG-JOCHJYFZSA-N 461.514 5.125 0 40 JKAB biogenic CCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(SCC(=O)c3ccc(Cl)cc3)nc2s1 2180561 BSWDSJSJHFMGOV-UHFFFAOYSA-N 475.422 6.291 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(F)c2)cc1 2218913 UDHKAKVHWAPERP-UHFFFAOYSA-N 492.576 5.423 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccccc1Cl 2308968 PSSIFXAKTAVHBN-UHFFFAOYSA-N 457.942 6.428 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2394906 CSLWWTAXIILHAL-UHFFFAOYSA-N 494.060 5.991 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccc(Cl)cc3)c3nc4ccccc4nc23)cc1C 2400609 MQGXIODZJCKDQY-UHFFFAOYSA-N 462.962 5.259 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccc(F)cc5)cn4c2C(=O)NC2CCCCC2)CCCC3)cc1 2435397 FJBJSEPBHXVACA-UHFFFAOYSA-N 485.603 6.621 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(C)cc2)c(OC)c1 2447376 BCKOJWORSWUMES-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccccc2Cl)cc1 2453475 SPGNGUMCTKOJME-UHFFFAOYSA-N 454.382 6.525 0 40 JKAB CCCOC(=O)c1c(N)oc2c(-c3ccc(C)cc3)c3c(C(=O)OCCC)c(N)oc3cc12 2503908 YVIOCMUOPSUCEQ-UHFFFAOYSA-N 450.491 5.452 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1)Nc1ccccc1F 2640636 QNPDJIINKQBPKO-UHFFFAOYSA-N 497.551 6.048 0 40 JKAB Cc1ccccc1CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 2647442 ZBZHLBRMDBQJQG-UHFFFAOYSA-N 450.405 6.357 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc3ccc(C)cc3c2N2CCN(c3ccccc3F)CC2)cc1 2698713 SMNGFHLSGFHQCM-UHFFFAOYSA-N 475.589 5.150 0 40 JKAB CCOc1ccc([C@]2(C)CC(C)(C)N(C(=O)c3ccc(Br)cc3)c3ccc(C)cc32)cc1 2742562 JPJPROFZSDVWMM-NDEPHWFRSA-N 492.457 7.291 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3sc4cc(C)ccc4c3Cl)c2C(=O)OC)C1 2752625 LURKXXMJLWDLII-AWEZNQCLSA-N 490.090 7.505 0 40 JKAB COc1ccc(-n2c(S)nnc2-c2cccc(COc3cccc(Br)c3)c2)c(OC)c1 2791867 DNUFIYPLMGCTPN-UHFFFAOYSA-N 498.402 5.582 0 40 JKAB COc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)cc1Cl 3012695 BNEBEJYSMMVEEQ-PKOBYXMFSA-N 464.875 5.766 0 40 JKAB CCN(c1ccc(NC(=O)COC(=O)CSc2cc(C)c(Br)cc2C)cc1)C(C)C 3225914 YLNIXWXKQNDVQA-UHFFFAOYSA-N 493.467 5.575 0 40 JKAB COc1ccc(C(C)=O)cc1COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 3302028 QTBNQHFDDQAOKF-UHFFFAOYSA-N 490.353 6.233 0 40 JKAB C[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)Nc1cccc(C(F)(F)F)c1 3332570 HXKFVUHDHLCFNZ-LVLBFHFTSA-N 451.491 5.939 0 40 JKAB CCC(CC)c1nnc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)s1 3400985 LDGYQJPNORACMI-NTCAYCPXSA-N 461.566 6.085 0 40 JKAB COc1cc(C(=O)Nc2ccccc2Cc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl 3425192 JFRYVYDGXOMNSG-UHFFFAOYSA-N 492.402 7.424 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nnc1-c1ccncc1 3435412 JEKBDEMHVWSGGU-JOCHJYFZSA-N 487.629 5.210 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)cc1 3622640 OUUWEHKSZORVEL-UHFFFAOYSA-N 452.359 6.246 0 40 JKAB C[C@@H](CCc1ccc(CC[C@H](C)OC(=O)Nc2ccccc2)cc1)OC(=O)Nc1ccccc1 3844681 FATUOTAACMONKF-VXKWHMMOSA-N 460.574 6.826 0 40 JKAB biogenic CN(C)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2)N2NC=NC2=N3)cc1 6135991 KQVNSCKZIQYGDT-RPBOFIJWSA-N 455.949 5.210 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc1C 6146140 XZGOWDYADOEIJU-UHFFFAOYSA-N 485.008 5.001 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2Cl)c(OC)c1 8431613 GRFVCJHQWUOWBD-XUZZJYLKSA-N 455.341 6.253 0 40 JKAB FC(F)(F)c1cccc(Cn2c(-c3cccnc3Cl)nc3cc(Cl)c(Cl)cc32)c1 8733551 IJCIXGXQGNWCTB-UHFFFAOYSA-N 456.682 7.126 0 40 JKAB Cc1ccc(OCCCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c(C)c1 8754721 GZTCOXYYDDGBFN-RUZDIDTESA-N 467.613 6.028 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc(Br)cc1 8835259 VPRUAAVSGLUQSF-UHFFFAOYSA-N 482.428 6.161 0 40 JKAB COC(=O)c1c(-c2cccs2)csc1NC(=O)COc1ccc(C)cc1Br 8844217 PRUYHGVOWJOFGA-UHFFFAOYSA-N 466.378 5.352 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc(OCC)c1OCC 8900785 QDUKXLNXCQNCQJ-UHFFFAOYSA-N 484.574 5.457 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccccc2)cc1 9027328 CEQYODVZGBDWJS-UHFFFAOYSA-N 492.648 7.116 0 40 JKAB COC(=O)c1ccc(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 9046765 AXISFGYYFUVJDX-UHFFFAOYSA-N 490.987 6.143 0 40 JKAB Cc1ccc(-n2c(SC/C=C/c3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 9076354 WSHVXGFPQWDZPY-JXMROGBWSA-N 474.651 6.412 0 40 JKAB O=C(CSc1nc2c(c(=O)n1-c1cccc(Cl)c1)[C@H]1CCCC[C@@H]1S2)NCc1ccccc1 9232053 WUMXWDAVDWTBJU-PMACEKPBSA-N 498.073 5.426 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303606 KUSFYHQHXLZZAM-KRWDZBQOSA-N 490.585 5.187 0 40 JKAB O=C(Nc1sc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl 9328042 XIOJVURVFXSNBW-UHFFFAOYSA-N 470.333 6.216 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc2c(c1)OCO2 9335029 SSDWZRQHJNXSIH-ZVKGMFGJSA-N 473.550 5.553 0 40 JKAB COc1ccc(-c2coc3cc(OC(=O)c4ccc(Br)cc4)ccc3c2=O)cc1OC 9348579 WLGGZIQMTADUSG-UHFFFAOYSA-N 481.298 5.459 0 40 JKAB biogenic Cc1ccc(-c2nc(Nc3ccc(OCc4ccc(Cl)cc4)cc3)c3ccccc3n2)cc1 9358420 UBYYBDRKYRTUBM-UHFFFAOYSA-N 451.957 7.581 0 40 JKAB O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N(Cc1ccccc1)Cc1ccccc1 9368523 WEFDATGSLYIMAB-UHFFFAOYSA-N 496.632 5.276 0 40 JKAB CCOc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2cc(C)ccc2C)cc1O 9410276 PEKCUOYDGGNUQW-UHFFFAOYSA-N 457.530 5.818 0 40 JKAB biogenic COc1ccc(NC(=O)[C@H](Sc2nnc(C3CC3)n2C2CC2)c2ccccc2)cc1Cl 9464484 BMEGHVNBCDESNM-HXUWFJFHSA-N 454.983 5.625 0 40 JKAB COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2[C@@H]2CCCC[C@@H]2C)cc1 9561942 KQTOBYYWUJXAEV-LAUBAEHRSA-N 461.591 6.047 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)NCc1ccc(F)cc1 9570475 OASXRWCXHFNVAS-UHFFFAOYSA-N 466.969 5.059 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(-c3ccc(Cl)cc3)n2N)cs1 9592125 SMGDPZVEFXPYPU-UHFFFAOYSA-N 471.011 5.054 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1cccc(Cl)c1Cl 9892163 ASBNFRDGHWWEDH-UHFFFAOYSA-N 476.772 6.582 0 40 JKAB CSCC[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NC1CCC(C)CC1 9892232 CXPWWUABWORGRH-VBBFKYDUSA-N 482.734 5.701 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(OC(C)C)cc4)cc3)nc2c1 10119736 WTBKAOIGUXAYQG-UHFFFAOYSA-N 479.374 6.859 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(Cl)c4Cl)cc3C[C@@H]2C)cc1 10326732 BNWZJWHWKKCMTQ-HNNXBMFYSA-N 475.397 5.694 0 40 JKAB CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 10331051 BHTLTKFONYZPSL-UHFFFAOYSA-N 458.583 5.774 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)OCc1cc(=O)n2ccsc2n1 10384960 UTLGTWALQHBYAV-ZHACJKMWSA-N 494.532 5.112 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692758 DZKNGSBUVTXZHZ-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB C[C@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl)c1ccccc1 12401934 JBPVKWOQRUIMBI-LBPRGKRZSA-N 479.289 6.213 0 40 JKAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@@H](c2cccc(Br)c2)N1 12491482 CSCJXQZMRXZILE-OAQYLSRUSA-N 462.372 5.981 0 40 JKAB Cc1c(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)oc2c(Cl)cc(Cl)cc2c1=O 12529704 XSTUQMAXLDWFFY-UHFFFAOYSA-N 466.751 7.944 0 40 JKAB Brc1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c1 12561662 QZNUGRAWIXIIRZ-RDPSFJRHSA-N 463.331 5.463 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)OC(=O)c3ncc(Cl)c(Cl)c3Cl)n2)cc1 12616535 FRJYGDSSQXPRTI-SNVBAGLBSA-N 484.792 5.912 0 40 JKAB CCOC(=O)c1ccc(NC(=O)NC2C[C@@H]3CC[C@H](C2)N3C(=S)Nc2ccc(Cl)cc2)cc1 12644171 ZIYVAXAKTBYEDQ-SEJPIABJSA-N 487.025 5.031 0 40 JKAB CC[C@@H](c1nnc(SCc2csc(-c3ccsc3)n2)n1Cc1ccccc1)N(C)C 12791706 JCLFOBFTLGSSMD-IBGZPJMESA-N 455.678 5.816 0 40 JKAB CCc1ccc(-c2nc(C)c(C(=O)N(C)CC(=O)Nc3cc(Cl)ccc3OC)s2)cc1 12805916 XIEGKEHNJDNBHM-UHFFFAOYSA-N 457.983 5.054 0 40 JKAB Cc1ccc(-n2c(C)nnc2S[C@@H](C)c2nc3cc(Cl)ccc3n2Cc2ccccc2)cc1 13015824 ZKVBXMOHIYXBMZ-SFHVURJKSA-N 474.033 6.789 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1c(Cl)cccc1Cl)CC2 13071136 XSMOIVZWSTWZFM-VWLOTQADSA-N 471.384 5.597 0 40 JKAB C[C@H](Sc1nnc(S[C@@H](C)c2nnc(-c3ccccc3)o2)s1)c1nnc(-c2ccccc2)o1 13096877 FKJSCULRASSWCF-KBPBESRZSA-N 494.627 6.345 0 40 JKAB COCCn1c(SCC(=O)N2CC[C@H](C)Sc3ccccc32)nnc1-c1ccc(Cl)cc1 13164305 IJSYMHBRXYRUDU-INIZCTEOSA-N 489.066 5.255 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc2c3c4c(sc3nc(C)n12)C[C@@H](C)CC4 13499692 DEVUBYFMGFVYHT-LBPRGKRZSA-N 451.621 5.120 0 40 JKAB C[C@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13668059 APHZJYHQZUWIFP-ZDUSSCGKSA-N 491.868 5.588 0 40 JKAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 13787278 GWYMEFLNMYFRLW-DSITVLBTSA-N 456.542 5.044 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1 13871282 NJDAICKURGNZQH-ZDUSSCGKSA-N 465.406 5.555 0 40 JKAB Cc1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1C 13936171 QVNKFBQJRWBOTK-UHFFFAOYSA-N 480.442 6.220 0 40 JKAB C=C(c1ccccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)n1ccnc1 14095882 SMZIPVHQDXONSL-HSZRJFAPSA-N 472.932 5.405 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)c3)nc2c1 14278061 NTVFJHUGRLPAJC-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB Cc1sc2ncnc(Sc3ccccc3C(=O)/N=c3/sc4ccccc4n3C)c2c1C 14358862 QAKTYYLAPNRQQE-WNAAXNPUSA-N 462.625 5.754 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)/C(=C/c1ccccc1)c1ccccc1 14413157 QNHLMXNZJKGKEW-YYADALCUSA-N 460.599 5.431 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1Cl 14706317 OXABTPZUBKKFRQ-UHFFFAOYSA-N 478.883 5.929 0 40 JKAB CC12CC3(C)CC(C)(C1)CC(C(=O)Nc1ccc(S(=O)(=O)Nc4ccccc4Cl)cc1)(C2)C3 15906179 LCYRFVPXRHWVNH-UHFFFAOYSA-N 487.065 6.466 0 40 JKAB O=C(/C=C\c1ccccc1)Nc1ccc2oc(-c3cccc(I)c3)nc2c1 15930528 SRAVIIFNNQHXKX-XFXZXTDPSA-N 466.278 5.751 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)CN3CCC(C)CC3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 15946539 LIPSWLHJIRZNQG-IBGZPJMESA-N 497.705 5.830 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccc(F)cc1 15947616 DMSSDKRHDFHYSA-LFVRLGFBSA-N 480.561 6.059 0 40 JKAB COc1cc(C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)cc(Cl)c1OCCC(C)C 16044003 JSMAJTLAIIXEPH-IBGZPJMESA-N 451.994 6.932 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)sc2c1 16321490 MAQTXCVPIKXFPC-UHFFFAOYSA-N 470.963 5.295 0 40 JKAB O=C(CSc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1)c1ccccc1 16757916 RNKYDXRFBXRMLQ-UHFFFAOYSA-N 455.970 6.716 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C)cc(NS(=O)(=O)c3ccc(Cl)cc3)cc12 16779630 SNZZAABHABLKRL-UHFFFAOYSA-N 497.016 6.187 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)N4CCCc5ccccc54)nc23)cc1 16846082 BBOHLXQUBGPWIV-UHFFFAOYSA-N 461.612 5.042 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cc(Cl)cc(Cl)c1)c1cccc(Cl)c1 17207149 SGIZHOMDGIUDKU-UHFFFAOYSA-N 479.776 6.134 0 40 JKAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NCCC(c1ccccc1)c1ccccc1 17297347 PPYFBHCXTZJHMP-UHFFFAOYSA-N 471.532 5.182 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(Cl)c2)c(C)c1 20004523 BEZMNRJHXIMQLU-QHCPKHFHSA-N 471.022 5.102 0 40 JKAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 20012524 AKIKSJBFJIMVJI-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)c1 20411364 RFQCYYCWRXIOIQ-UHFFFAOYSA-N 475.570 5.762 0 40 JKAB COc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 20439494 MFJBCWYANXCHOK-LJQANCHMSA-N 475.976 5.688 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccc2Cl)cc1C 20495031 WBJPRDOKGICEBW-QHCPKHFHSA-N 469.006 5.565 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)N[C@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1 20509682 MTHIUHAHKBYIIT-LJQANCHMSA-N 472.854 6.320 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4nn(-c5ccc(C(C)C)cc5)nc4c3)o2)cc1Cl 20610632 SIOXDKJEPOBUDR-UHFFFAOYSA-N 470.960 7.018 0 40 JKAB Cc1ccc(N2CCC[C@@H](C(=O)N(Cc3nc(-c4cccc(C)c4)no3)C3CCCC3)C2)cc1 22255726 HMFVCJFUTOVDNH-HSZRJFAPSA-N 458.606 5.541 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22428052 WVFSZYZAJKSHJT-XMMPIXPASA-N 450.604 5.075 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2cccc(Cl)c2C)cc1 22431900 VYIUTJMOQPMWLP-GOSISDBHSA-N 474.985 5.169 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(OCCSc2ccccc2)cc1 22513505 FHCBZAQYYICCHY-UHFFFAOYSA-N 483.593 5.435 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2cccc3ccccc23)cc1 22705615 CKBWKRBVOORPIU-UHFFFAOYSA-N 469.566 5.133 0 40 JKAB COc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 22715527 MUWCFCCYJQPQBU-UHFFFAOYSA-N 478.976 6.262 0 40 JKAB O=c1c(Nc2ccc(Oc3ccccc3)cc2)nnc(SCc2ccco2)n1-n1cccc1 28536239 HRWRWSISHSIWHH-UHFFFAOYSA-N 457.515 5.172 0 40 JKAB O=S(=O)(NCc1ccc(OCc2ccc(F)cc2)cc1)c1ccc(Oc2ccccc2)cc1 30756664 XTWXYMQKMQWPQJ-UHFFFAOYSA-N 463.530 5.676 0 40 JKAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3cccc(C(C)=O)c3)nn1-c1ccc(F)cc1)C2 32096262 KLPMNCREJDXMIG-UHFFFAOYSA-N 471.488 5.055 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1Cl 32115487 HWHCEMXCVQETTP-UHFFFAOYSA-N 493.972 5.782 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 32116659 RDDDHYFZDSSOKI-UHFFFAOYSA-N 471.189 6.129 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3ccccc3-c3nc(-c4ccc(C)s4)no3)no2)cc1 32594142 YDMLSEDDKFRLGK-UHFFFAOYSA-N 472.526 6.080 0 40 JKAB CCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1ccc(Cl)cc1Cl 32707914 HJRYUHHAORXAKU-UHFFFAOYSA-N 488.425 5.787 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 33000355 IVQMZILDTFZSPV-OAHLLOKOSA-N 477.586 5.758 0 40 JKAB Cc1ccc(Nc2sc(C(=O)c3ccc(C)cc3C)c(N)c2S(=O)(=O)c2ccccc2)cc1 33058295 JAIYHWQFUOHJQQ-UHFFFAOYSA-N 476.623 6.063 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)o2)cc1 33445646 LYUHCQUOAWFXAH-FQEVSTJZSA-N 494.960 5.462 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(N3c4ccc(C)cc4[C@H]4CN(C)CC[C@@H]43)sc2Cl)cc1 35031305 ORCHBKUCQKIDSA-QUCCMNQESA-N 474.051 5.186 0 40 JKAB Cc1cccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Br)cc2)c1C 35397184 IZFPEFCZVTYKFR-UHFFFAOYSA-N 499.478 5.061 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C 35544434 JQTUDHGRHRNGGP-JLHGSKIFSA-N 464.993 5.961 0 40 JKAB CCOc1ccc(C2=NN3[C@H](c4ccc(C)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 36352161 FDWXFLUTNFLTAV-NOZRDPDXSA-N 463.375 6.399 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(F)cc2)cc1Br 38615707 VKWMCYNROYOJSJ-UHFFFAOYSA-N 468.278 5.826 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 40717993 BTUARBGQLYVKLZ-BMRADRMJSA-N 498.026 6.574 0 40 JKAB CN(C)[C@H](CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1)c1ccco1 41098019 OQOAWOZDYJYZPC-JOCHJYFZSA-N 457.965 6.049 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2nc(S[C@H](C)C(=O)Nc3cccc(C)c3C)cc(C)c2c1 44803193 RCRFVMCXQZYRIP-LJQANCHMSA-N 485.675 5.310 0 40 JKAB COc1cccc(C(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cc(C)cc(C)c4)c3)cc2)c1 49422031 BZQCJALGKCWXMF-UHFFFAOYSA-N 454.530 5.061 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccccc1Cl 59558983 HFQCVCBBNJRKHV-UHFFFAOYSA-N 499.467 5.442 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)cc1Cl 67217411 LKVLFTUZGQUJFP-UHFFFAOYSA-N 489.981 5.288 0 40 JKAB C[C@@H]1[C@@H](NC(=O)Nc2cccc(F)c2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3)[C@H](O)[C@@H]12 67898987 YFYZPKJICKCBPV-BEFSUNGCSA-N 495.639 5.092 0 40 JKAB biogenic,in-vitro COc1ccccc1[C@@H]1CC(c2c(-c3ccc(C)cc3)c3ccccc3[nH]c2=O)=NN1C(C)=O 72314660 LUJNFRXQCOCCFL-DEOSSOPVSA-N 451.526 5.210 0 40 JKAB COc1ccccc1[C@@H]1CC(c2cccc(Br)c2)=NN1S(=O)(=O)c1ccc(C)cc1 89638824 ZRQUUUVOYROIIH-QFIPXVFZSA-N 485.403 5.306 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 100425795 JXXRNBBHEKYACK-PZGXJGMVSA-N 452.554 6.574 0 40 JKAB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 101099371 HRXCMALIDFAQLU-CYXNTTPDSA-N 490.531 5.064 0 40 JKAB O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)Nc1ccc(Br)cc1F 101354204 UPAGLJOIKHKZJA-UHFFFAOYSA-N 466.310 5.084 0 40 JKAB COc1ccc(OC)c([C@@H]2CC3=Nc4onc(C)c4[C@@H](c4cccc(Cl)c4)C3=C(O)C2)c1 102730684 CVVYXNWSHNNWSQ-IQMFZBJNSA-N 450.922 6.261 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1cccc(Cl)c1 107016606 JGNRRSJNMOLULN-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1cc(Cl)c(Cl)cc1Cl 107885245 OPDUFHMTHLWVOB-UHFFFAOYSA-N 498.215 5.102 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222621399 KRWXBNTZNVHXPY-MUUNZHRXSA-N 491.075 5.912 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222674529 CXQGCDPRZPSRDQ-MRXNPFEDSA-N 498.410 5.050 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 222701481 YGOGCNCNNPAMMD-NRFANRHFSA-N 451.394 5.013 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1cccc2c1CCCC2 222851551 JSHJINPZGGLJSK-KRWDZBQOSA-N 451.950 6.426 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c2cccc(Cl)c2)cc1 222915177 DKOMPYUHMQIYNE-FQEVSTJZSA-N 497.060 5.600 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1OC 223129297 NHTDHTAFUOCAHJ-VWLOTQADSA-N 479.020 5.405 0 40 JKAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 223201132 JPHUSPFAILHLOG-AREMUKBSSA-N 450.598 5.428 0 40 JKAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223285492 GXHKIEVOAJHTIY-LEWJYISDSA-N 461.418 5.183 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1C(C)C 223293968 URFHJXILYLQPOD-OAQYLSRUSA-N 494.657 5.584 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1Cc1cccnc1 223451955 QILLRVORDSEIOW-GOTSBHOMSA-N 468.611 5.050 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 223455443 ZCHISCJHJWGLJZ-HHHXNRCGSA-N 492.660 5.452 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1 223592461 BHBFJFNYELBWOW-AMGIVPHBSA-N 493.047 5.582 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223662252 PYTZEYCENJMSDH-DEOSSOPVSA-N 468.638 5.094 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223817916 YHVMJFCJLKFTGQ-OAQYLSRUSA-N 453.385 5.399 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1 223974221 QKCZLMSZLMRZCH-UHFFFAOYSA-N 498.988 5.241 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 224217229 BHKDPDLPUPWWAJ-RPBOFIJWSA-N 460.002 6.789 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1COc1ccc(-c2ccccc2)cc1 224218099 UZYXFNXFOWEIAV-UHFFFAOYSA-N 477.482 7.212 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 224227234 ARYOLFNANDDJHY-UHFFFAOYSA-N 466.603 5.067 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccc2ccccc2c1 224314137 BVGGIVOGFRMHLV-UHFFFAOYSA-N 485.889 7.352 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224419095 VBCLFDLYCZOWGH-RPWUZVMVSA-N 473.529 5.444 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1cccnc1 224456226 JMNKXAAYNCBFPQ-DQEYMECFSA-N 474.033 5.774 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)c1 224543267 JNWXMVWUDHRVMG-IZZNHLLZSA-N 454.599 5.675 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1COc1cccc2ccccc12 224631936 OXLRXBJBKRUCRZ-UHFFFAOYSA-N 465.471 7.089 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1COc1cccc2ccccc12 224632069 QVXQBEXPTJHXTQ-UHFFFAOYSA-N 465.471 7.089 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224675556 BJKMVXLPHWYBFQ-NRFANRHFSA-N 450.623 5.229 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224765199 PGEAYFRPFMVZEQ-HHHXNRCGSA-N 486.656 5.528 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 224834874 YUIZHLMIHBIXPD-QHCPKHFHSA-N 463.449 5.732 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1ccccc1 224867718 KSOMKKBKTIHBPH-UIOOFZCWSA-N 489.044 6.084 0 40 JKAB COc1ccc(-c2cnc(CCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)o2)c(OC)c1 224872649 JOFQJQBKEFJVAH-UHFFFAOYSA-N 490.943 5.815 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)c1 225055998 PYSVAAUGTUHAOT-UIOOFZCWSA-N 498.608 5.515 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1C 225154404 LODWDVKPAJIXFU-UIOOFZCWSA-N 485.613 5.358 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 225159769 MIDCBKNENMPKPK-LJQANCHMSA-N 452.982 5.206 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 225351097 FRPZMXLKPQZNMH-UIOOFZCWSA-N 472.589 5.976 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 225488355 PGWWUEOTNBQTHQ-AREMUKBSSA-N 481.011 5.578 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 225529544 HHVLKUYVBDKJFT-WZONZLPQSA-N 495.516 6.257 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(C)s1 225541555 GCTARFVFBQHOSU-DHIUTWEWSA-N 450.633 5.015 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)cc1 225566671 QREDQZYZFMOAQI-UIOOFZCWSA-N 473.646 5.145 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 225603220 XFAALBIYQGMPDE-HYBUGGRVSA-N 459.030 5.530 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)c1 225651543 NJSRYEBDZIAPJA-RRPNLBNLSA-N 487.673 5.698 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225756361 WISIFHSJDSVFHD-SANMLTNESA-N 493.047 5.440 0 40 JKAB CC(C)c1ccc(CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2-c2ccccc2)cc1 240068160 SLBGQXFOWUHESD-UHFFFAOYSA-N 451.595 6.797 0 40 JKAB C[C@@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CC(=O)O)Cc3c(F)cccc3Cl)ccc2O1 257309353 UAPYREMRHZQQFS-AREMUKBSSA-N 485.914 5.282 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)Cc2ccccc2)cc1C 408550924 IJTLRHJPSZCWSK-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccc(F)cc1 408553504 AIXNAEFBBJTQBN-DEOSSOPVSA-N 457.954 6.235 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCC(=O)Nc1cccc(C)c1 408556199 IGSPWRPHWQKQNG-SANMLTNESA-N 497.016 5.843 0 40 JKAB O=C(O)/C(=C/c1cc(Br)cc(Cl)c1O)Sc1nnc(-c2ccc(Cl)cc2)o1 408631957 BQWSKYRMZJVZHZ-MLPAPPSSSA-N 488.146 5.729 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3-c3ccccc3)cc2)C1)c1ccccc1 408637417 KDFUYUUEKPOEIZ-XMMPIXPASA-N 491.543 5.925 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccc(F)cc4)CC3=O)cc2)c1 408637445 KQHWUAZBGVTUQT-OAQYLSRUSA-N 489.543 5.829 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)cc1 408648177 VPVMBPGWLCLCAE-UHFFFAOYSA-N 474.557 5.559 0 40 JKAB O=C(COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)Nc1cc(Cl)ccc1Cl 408666377 ZCNDTOHQQRWNOF-UHFFFAOYSA-N 471.340 5.620 0 40 JKAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 408670191 YONORFQFYZIKTK-WSUBETFTSA-N 494.588 5.058 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C)c(C)c3)cc2)c1 408680580 NUAOPRJOSNZOHJ-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2cccc(Cl)c2)cc1 408699039 RARWFMKEHFLSJI-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NC(C)C)cc1)S(=O)(=O)c1ccccc1 408728667 RBOSPMSFILYWBW-UHFFFAOYSA-N 456.995 5.182 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 409004661 XYKPDTJZQPBIQD-QHCPKHFHSA-N 477.948 5.306 0 40 JKAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1 409051186 BQDHODFAGGWPSQ-JCMHNJIXSA-N 492.984 5.067 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OCC)c2)C1=O 409071945 QNEFIGJIPRLPLD-MOSHPQCFSA-N 463.958 6.293 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C(C)C)c(OCC)cc3C)C2=O)cc1 409105580 IRZHBGPGBBMHPT-OEAKJJBVSA-N 482.602 5.591 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C(=O)N1Cc1ccccc1 409126407 FUUBLEQOTACGOY-WGARJPEWSA-N 498.560 5.686 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1cccc(C)c1 409131122 NGBBIONBSSGUKI-NLRVBDNBSA-N 473.594 6.252 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)cn(CC(=O)N3CCCC3)c12 409131946 ZFVFQNBMXAWFCV-HMAPJEAMSA-N 494.016 5.720 0 40 JKAB Cc1ccc(NC(=O)COc2ccccc2/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1 409141819 KGPULHVJNAMLKA-HZHRSRAPSA-N 464.587 5.629 0 40 JKAB Cc1c(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c2ccccc2n1Cc1ccccc1F 409142618 KZXFQNJKGVALRT-MFKUBSTISA-N 462.590 6.754 0 40 JKAB Fc1ccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)cc1 409207367 VSRZYYMSTOHMTH-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB CCN(CC)c1ccc(-c2nc(O)c3ccccc3n2)c(OCc2ccc(Cl)cc2Cl)c1 409255056 GXURILIPYXABLJ-UHFFFAOYSA-N 468.384 6.734 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O 409312781 MLXJVTPZQILPRF-UHFFFAOYSA-N 479.385 5.499 0 40 JKAB CN1CCCCCCN(C(=O)CCC2CCCC2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561469 NHKFAFBOCZXODK-HHHXNRCGSA-N 490.688 6.122 0 40 JKAB Cc1nc2ccc(CCC(=O)N3CCCCCOc4ccccc4Oc4ncccc4C3)cc2[nH]1 643562810 QXFBBMYIJLTWTP-UHFFFAOYSA-N 470.573 5.583 0 40 JKAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCc3ccccc3)ccc21 643570814 LWSZRBCIBSKSRY-UHFFFAOYSA-N 498.671 5.373 0 40 JKAB CN1CCCCCCN(C(=O)c2ccc(F)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581847 DFLMDUGUGOFWBU-NOZRDPDXSA-N 452.570 5.304 0 40 JKAB COc1cccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)c1 1614470934 HOKYOKFKIBBOLE-VGOFRKELSA-N 478.541 5.324 0 40 JKAB biogenic O=C(c1ccncc1)N1CCCCCCCNCc2cc(NCCOc3ccccc3)ccc21 2037931589 VEFSYLQIFHHZHI-UHFFFAOYSA-N 458.606 5.273 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccccc3OC)cc2c1 884744 NXADXIGYIGKPKF-UHFFFAOYSA-N 479.627 5.396 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1 1312282 VJCMGBFMCAQGIA-KPKJPENVSA-N 455.341 5.835 0 40 JKAB Cc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2F)cc1C 1332208 ACGNHIMGBBUMKX-RUZDIDTESA-N 472.495 5.398 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccc(OC)c2)cc1 1341629 WRMMFTBHCLKCJF-VWLOTQADSA-N 462.546 5.134 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1ccc(OCc2ccc(C)cc2)cc1 1418619 IXLKNYORRHRTLI-AREMUKBSSA-N 466.541 5.155 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OCc4c(F)cccc4Cl)ccc3c2=O)cc1OC 1463870 RDCZVJUEYOCBJM-UHFFFAOYSA-N 454.881 6.157 0 40 JKAB biogenic CCCCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)cc1OC 1808601 NXIZYSHZXZCEDP-JIIJFUIFSA-N 471.619 5.889 0 40 JKAB CC[C@@H](C)OC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1915042 NGJDNPAIBUPEAU-GFCCVEGCSA-N 454.828 5.853 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc(Cl)c1OCc1cccc(C)c1 2062413 RMOWSPHZEBSXIZ-UUYOSTAYSA-N 465.908 6.110 0 40 JKAB NC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)sc2c1CCCC2 2085360 NPAZDRHMVUKCSP-UHFFFAOYSA-N 461.974 5.847 0 40 JKAB CC[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1cc(C)c2ccccc2n1)c1ccnc2ccc(OC)cc12 2106161 XNLQXNDAUCSSKU-RJPXUNCASA-N 467.613 6.341 0 40 JKAB biogenic CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC(c3ccc(C)cc3)=C[C@@H](c3ccc(C)cc3)N12 2181148 CWZAGQPWNLGWCP-VWLOTQADSA-N 484.987 6.107 0 40 JKAB CCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccs1)c1ccccc12 2184850 DSCPPOSELWUILF-UHFFFAOYSA-N 457.573 6.104 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc3ccccc23)n1-c1ccccc1 2231200 BLGMAZGURMROOB-UHFFFAOYSA-N 466.566 5.827 0 40 JKAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4ccccc4Cl)c(N)c23)CS1 2352737 HIJXENDETQMVRA-UHFFFAOYSA-N 489.066 5.189 0 40 JKAB CCOC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 2359189 IDIQKSGHYPXZBE-UHFFFAOYSA-N 482.949 5.004 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccc(C(C)(C)C)cc1 2400206 PDSOFWBUYQVOAK-HSZRJFAPSA-N 451.538 5.590 0 40 JKAB CC(C)(C)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1 2418748 CPJQLMHTYOUAHW-LJQANCHMSA-N 450.947 5.950 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c1C 2623912 HGOBTHSUWSCSHN-KRWDZBQOSA-N 479.577 5.126 0 40 JKAB C[C@@H]1CN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)C[C@@H](C)O1 2714169 HSUABKKUDBTEBZ-IAGOWNOFSA-N 452.480 5.720 0 40 JKAB CCC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(OC)cc4)nc4ccccc34)c2C(N)=O)C1 2751607 NFWFRKHJRJGTJH-KRWDZBQOSA-N 499.636 6.228 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2ccccc2OC)c1C 2763212 TXMTYWSTMSYEGT-UHFFFAOYSA-N 452.532 5.055 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c(C(N)=O)c1C 2922332 KKIMLEXUCYOCIZ-UHFFFAOYSA-N 479.583 5.170 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 3261546 MBNVRDZGUKKTDA-UHFFFAOYSA-N 461.056 6.128 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 3267154 JHSDASGJIOTDPS-UHFFFAOYSA-N 461.612 5.365 0 40 JKAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(-c2ccccc2Cl)nc2ccccc12 3269655 MQTLHCGXRSVACY-UHFFFAOYSA-N 493.998 6.792 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c(C)c1 3273397 AGOMRXXMKCVDTF-UHFFFAOYSA-N 457.452 5.565 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 3274665 PFPJEGKOQOUXDR-UHFFFAOYSA-N 499.478 6.560 0 40 JKAB O=C1/C(=C/Nc2ccc(Br)cc2F)c2ccccc2C(=O)N1c1ccccc1Cl 3278936 XYQLSNZZVVDVDA-FOWTUZBSSA-N 471.713 5.882 0 40 JKAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)Nc1cc(Cl)cc(Cl)c1 3288196 AWYTZHBATGGNRG-JTQLQIEISA-N 468.431 5.300 0 40 JKAB CC(C)(C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1 3443460 RYXXOJIMXJQOSS-UHFFFAOYSA-N 450.391 5.734 0 40 JKAB CCCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 3656083 KUZQWAOMBZTSDW-MHZLTWQESA-N 497.547 5.754 0 40 JKAB OCCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1 3668694 RWTNGILFRMYWFU-MOHJPFBDSA-N 457.315 5.613 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2n[nH]c3ccccc23)n1-c1ccccc1 6016760 SNSSXPSLXQCRHS-LJQANCHMSA-N 482.613 5.040 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 6301484 OYKKGOAMEZTEFE-OAQYLSRUSA-N 455.627 5.783 0 40 JKAB Cc1cccc(OCc2nnc(S[C@H](C)C(=O)Nc3c(C)cccc3C)n2-c2ccccc2)c1 6442721 VDIIXBUAMFAMGU-OAQYLSRUSA-N 472.614 5.891 0 40 JKAB O=S(=O)(c1ccc(F)cc1)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)c1ccc(F)cc1 8754368 PERONUXKBJPJIX-QFIPXVFZSA-N 492.547 5.329 0 40 JKAB CCOC(=O)C1CCN([C@H](c2cccc(F)c2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 8763550 PGNMAYRAIUWYRK-RUZDIDTESA-N 494.632 6.121 0 40 JKAB Cc1ccc(Cc2cnc(NC(=O)c3oc4ccccc4c3COc3ccc(C)cc3)s2)cc1 8818913 BIVQTQNXGTYFIA-UHFFFAOYSA-N 468.578 6.928 0 40 JKAB Cc1ccccc1OCc1c(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)oc2ccccc12 8818923 LCRAAUGHTFSRJC-UHFFFAOYSA-N 472.541 6.759 0 40 JKAB O=c1oc2ccccc2c2c1C(c1ccc(Cl)c(Cl)c1)c1c(c3ccccc3oc1=O)O2 8837307 WGCGEMFCZYUQDU-UHFFFAOYSA-N 463.272 6.492 0 40 JKAB Cc1c(C)c2cc(Cl)c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2oc1=O 9187445 FKXWWPFCSGMRAC-FQEVSTJZSA-N 457.910 5.235 0 40 JKAB Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)c(C)n1-c1nccs1 9244914 HOMQAUGZCGYZSD-UHFFFAOYSA-N 497.715 6.275 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)cc1 9254654 RRFUPLCBSVXVEV-UHFFFAOYSA-N 487.423 5.052 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](OC(=O)c1c(NC(C)=O)sc(C)c1C)c1ccccc1 9283717 RYUKLQJHCUBKRE-JOCHJYFZSA-N 466.559 5.259 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 9296287 PMIHRKPDAHJRBY-UHFFFAOYSA-N 483.424 6.204 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)nc2ccccc21 9382422 ZEDDNABSDMQGIW-HXUWFJFHSA-N 490.003 5.996 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1 9409133 VLJBPDWGBBINOH-MUUNZHRXSA-N 491.632 6.102 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc5ccccc5cc4OC)cc3)CC2)cc1 9427054 SMVHFMMJAXXURF-UHFFFAOYSA-N 495.579 5.072 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C(C)C)n2Cc2ccco2)c1 9450778 BQZXMZQUUOCTMW-UHFFFAOYSA-N 476.602 5.758 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9488547 URFKZYPMJCJLKQ-NRFANRHFSA-N 450.878 5.200 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1ccccc1C(=O)Nc1ccccc1 9589406 ZYYPMESTGDQXSC-UHFFFAOYSA-N 489.626 5.248 0 40 JKAB COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)nc1C 9592247 QPGKPOCKDQMFJP-NRFANRHFSA-N 488.565 5.526 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)sc(C(C)=O)c1C 9597893 BGVJBBQMBUGVDM-UHFFFAOYSA-N 467.330 5.650 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1-c1ccncc1 9635487 KMACTXWGLNGUDZ-MRXNPFEDSA-N 474.615 5.406 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@@H]2c2ccc(Br)cc2)cc1 9679145 DWLFFWUJQCLBCD-QHCPKHFHSA-N 478.777 6.551 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)Nc3ccc(C)cc3)c3ccccc3)n2C(C)C)cc1 9883584 JKYISXHJQFUXIO-DEOSSOPVSA-N 472.614 6.315 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1OC 9973309 RARJTBZCUWVFJS-HALGXTDHSA-N 483.779 5.926 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccccc2Oc2ccccc2)cc1Cl 10119262 NQBHTCJPTRZXGD-UHFFFAOYSA-N 496.950 6.882 0 40 JKAB Cc1ccc(S(=O)(=O)CCCC(=O)N(Cc2cccnc2)c2nc3cc(C)c(C)cc3s2)cc1 10218643 CRVDBYAEIJDXMS-UHFFFAOYSA-N 493.654 5.404 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2C)cc1 10315231 BYFDOLISFPKMEP-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(F)cc2F)cc1)c1cccc(Cl)c1Cl 10330707 DJPVLNWLWJEEBA-UHFFFAOYSA-N 485.339 5.490 0 40 JKAB Cc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc(Cl)c3)sc2c1 11614321 YCGSFBDEWBQIHW-OAQYLSRUSA-N 458.926 6.114 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NCc4ccc5c(c4)OCO5)c(C)c3cc2c1-c1ccccc1 11867594 MFIFBWQKCUPBMD-UHFFFAOYSA-N 495.531 5.719 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CC(c1ccccc1)c1ccccc1 12540760 JCQJRVIJZHDNHP-UHFFFAOYSA-N 474.601 5.481 0 40 JKAB Clc1ccc(-c2nnc(SCC34CC5CC(CC(C5)C3)C4)n2Cc2ccccc2)cc1 12542400 OLWAWTSJGPPAPB-UHFFFAOYSA-N 450.051 6.955 0 40 JKAB Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)c4ccc(C(C)C)cc4)sc3nc2c1 12635860 QAGKMLPYQWWOQX-UHFFFAOYSA-N 485.653 6.587 0 40 JKAB Clc1ccccc1-c1nnc(SCc2csc(-c3ccsc3)n2)n1Cc1ccccc1 12686627 LBONXZCWKWMWQG-UHFFFAOYSA-N 481.071 7.124 0 40 JKAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 12853067 HAKMZNZLOUJMNE-GFCCVEGCSA-N 468.768 5.089 0 40 JKAB CCOCCCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)nc2cc(Cl)ccc2c1=O 12871809 GYUFHSITEQSTPP-HNNXBMFYSA-N 494.444 5.558 0 40 JKAB COc1ccccc1[C@H]1CN2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12874202 AXSBAVVUVBDGBU-MNNSJKJDSA-N 479.536 5.209 0 40 JKAB biogenic CC(=O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)c1 12940467 JRZDWZAMLWKNGI-NDEPHWFRSA-N 476.576 5.387 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C 13017589 SQYXSEAUEZJBLH-MDZDMXLPSA-N 495.004 5.197 0 40 JKAB C[C@@H](OC(=O)COc1cccc2c1OC(C)(C)C2)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 13098356 ZWVLUNVPHVYSQQ-GFCCVEGCSA-N 471.859 5.022 0 40 JKAB O=C([C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1)N1CCCC1 13112214 LRSPDZWDRNSNHV-QFIPXVFZSA-N 469.010 5.301 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)N(C)Cc2nc3ccccc3s2)c1 13112949 JJXNQFUBFAJTEU-UHFFFAOYSA-N 477.611 5.308 0 40 JKAB CC(=O)n1cc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)c2ccccc21 13382013 YTFJCXDJMNUCHX-AOYPEHQESA-N 459.908 6.336 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494986 YMZYUJOFFGYBAK-VWLOTQADSA-N 474.584 5.231 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(C)cc1 13498330 GZWYYQXILIKIRM-SANMLTNESA-N 462.615 5.441 0 40 JKAB Cc1cccc(-n2c(SCc3ccc(Cl)cc3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)c1 13713185 YSRAWAQSSXMQQO-UHFFFAOYSA-N 499.079 7.522 0 40 JKAB CCCC[C@@H](CC)[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2ON1c1ccccc1 13776142 TUOGVVHZFULDKU-DHWLSRIRSA-N 471.395 5.344 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 13799260 LGECEKOIEJPHEE-RSXGOPAZSA-N 477.402 6.870 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](C)Oc1ccccc1Cl 13870886 TVJTZPJKBSJCJO-MRXNPFEDSA-N 466.994 5.975 0 40 JKAB COc1ccc2c(c1)c(C(=O)CSc1nnc(-c3ccoc3)c(-c3ccoc3)n1)c(C)n2C 13990238 NLXFJUDCFZHAPR-UHFFFAOYSA-N 460.515 5.175 0 40 JKAB Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@@H]3c4c(O)cc(O)cc4[C@H]2[C@H]3c2ccc(O)cc2)cc1 14420819 LJHNYAXAPRDORG-COHKGRJRSA-N 454.478 5.079 0 40 JKAB biogenic,in-vitro CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1 15000991 UFXRAKHXDYCKCG-CSKARUKUSA-N 478.820 5.878 0 40 JKAB CCOc1c(Br)cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1OC 15015935 JEAWARGTNVYOIP-UHFFFAOYSA-N 475.386 6.999 0 40 JKAB CCc1cc(=O)oc2cc(OC(=O)[C@H](NC(=O)OCc3ccccc3)[C@@H](C)CC)c(Cl)cc12 16021159 SHWOFJFMOIEPLR-NPMXOYFQSA-N 471.937 5.255 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1sc2ccccc2c1Cl 16284381 JLJMTTZRWPUGPA-UHFFFAOYSA-N 468.969 7.003 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)Nc1cccc(-c2nc3ncccc3o2)c1 16399312 WXVMOGDJCHFLTQ-DHZHZOJOSA-N 476.319 7.109 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccccn2)cc1 16789487 AFTCAHDGKJNQBP-UHFFFAOYSA-N 453.930 5.161 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OP1(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1 17245093 ILNDRNPLRNSGRF-CRDCFYADSA-N 486.548 9.017 0 40 JKAB Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2ON1c1ccccc1 18008643 JKWILGWXNXPJPA-FSSWDIPSSA-N 452.432 5.065 0 40 JKAB Cc1ccc2c(=O)c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)[nH]c2c1C 19793703 MKGYRIITFVPHRU-UHFFFAOYSA-N 451.614 5.361 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 19856424 WEKHUMWBYOQBMZ-UHFFFAOYSA-N 491.440 6.259 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(CN2CCCc3ccccc32)cc1 20108777 PJMQASYGIKVISC-UHFFFAOYSA-N 498.608 5.088 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1cc(Br)ccc1OCc1ccccn1 20112191 PUORPTODGSKYBQ-QHCPKHFHSA-N 464.363 5.148 0 40 JKAB biogenic O=C(CSC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)Nc1cccc(C(F)(F)F)c1 20182449 WZFAFYKRBWTBCA-OAQYLSRUSA-N 494.498 5.409 0 40 JKAB O=S(=O)(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(Oc2ccccc2)cc1 20456027 IRTJJZGBASYFAI-UHFFFAOYSA-N 459.611 6.748 0 40 JKAB O=C(NCCSCc1c(F)cccc1Cl)c1ccc(OCCSc2ccccc2)cc1 20460662 LCRLGMKTBZYUMQ-UHFFFAOYSA-N 476.038 6.313 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(C(C)C)cc2)cc1 20970025 FWUFWIYIJNVVLQ-MHZLTWQESA-N 450.586 6.650 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1Cl 21576845 WBBCODCKKIDFCD-UHFFFAOYSA-N 473.960 5.609 0 40 JKAB COc1ccc2nc(Sc3ccc(Cl)cc3)c(/C=C3/SC(=N)N(C(C)=O)C3=O)cc2c1 21596686 MONWNTPLVBABOT-CIOOEQDQSA-N 469.975 5.446 0 40 JKAB COc1cc(CNCc2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22076727 IYKKBSQPEKGPRN-UHFFFAOYSA-N 450.793 6.833 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 22276602 PDHHHZGLQWGFRQ-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 22578733 HUNVPXLJTLZFLK-RMKNXTFCSA-N 467.352 7.079 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4cc(C)ccc4C(C)C)cc3)CC2)cc1 22743209 FFXYDCBOIKGKDJ-UHFFFAOYSA-N 485.628 5.407 0 40 JKAB Cc1cc(Nc2nc3ccccc3nc2Nc2cc(Cl)cc(Cl)c2)n(-c2ccccc2)n1 24204130 XNKDMWHGKQKFNS-UHFFFAOYSA-N 461.356 6.918 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)Cn1c(COc2ccccc2)nc2ccccc21 24888793 LHMKLDAYSFMFPP-UHFFFAOYSA-N 451.530 5.057 0 40 JKAB CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)c(C(C)C)c1 26844273 NIHWDGGIFHDZDD-UHFFFAOYSA-N 497.532 6.875 0 40 JKAB CC1CCN(C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)c2ccccc2)CC1 27061800 NELVZIUGLDWEEE-PLRJNAJWSA-N 496.636 5.630 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(F)cc4)cs3)[C@@H](c3ccc(F)cc3)C2)cc1OC 28062765 WXZCYQILUAMSAU-HSZRJFAPSA-N 477.536 6.461 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Sc2ccccc2)cc1 28208495 IPXUMDQRDHYYFI-UHFFFAOYSA-N 468.644 5.440 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccc(C)cc3)c(C(=O)Nc3ccc(C)cc3)n2)cc1 28292741 HBOYUHQMUVBZFB-UHFFFAOYSA-N 471.651 7.098 0 40 JKAB CCc1ccc(OCC(=O)Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccco3)s2)cc1 32624663 PJPNGRQPFASYNU-UHFFFAOYSA-N 461.543 5.544 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)C[C@H]1c1ccccc1Cl 32815392 GJNOVTMALUVQPY-DEOSSOPVSA-N 455.945 5.855 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)CN(Cc1ccc(Cl)cc1)[C@@H](C)Cc1cccs1 32836185 QYVZLODPMBUKRN-KRWDZBQOSA-N 486.037 5.440 0 40 JKAB COc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)c5ccc(C)cc5)cc4)cn3)n2)cc1 32974722 YFRGFHNOPZMRON-UHFFFAOYSA-N 465.513 5.218 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)c(C)c4)sc3c2)cc1 33000777 AMDWFQQQSOWNQH-UHFFFAOYSA-N 491.638 6.295 0 40 JKAB CCc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)cc1 33018412 CNOGOKNLGDXWFU-UHFFFAOYSA-N 480.590 6.373 0 40 JKAB COc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(C)c4)sc3c2)c1 33018989 JTHZJCNVPLCLRZ-UHFFFAOYSA-N 478.599 5.988 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCCCO3)n1C(C)C 33087555 AUMSKYUCHKOUHK-UHFFFAOYSA-N 472.998 5.380 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCc2ccc(Cl)c(Cl)c2)c1 33862541 ARYKJZJIVJKCQH-OAQYLSRUSA-N 475.397 6.340 0 40 JKAB COc1cc(-c2nc3cc(C)ccn3c2Nc2ccc(Br)cc2)cc(OC)c1O 35615951 YKONLKQERXHDQV-UHFFFAOYSA-N 454.324 5.539 0 40 JKAB O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 35623413 LSVHSGGOQMIHCD-XIEYBQDHSA-N 490.028 5.712 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(OCc3ccccc3)cc2)N1Cc1cccnc1 38609908 BVFNBIXVFFOGAU-LJAQVGFWSA-N 488.547 5.502 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 38860810 DZPPUPATDXMPQI-QGZVFWFLSA-N 489.830 7.290 0 40 JKAB O=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 44547040 PAOZLXFVEJEANM-XMMPIXPASA-N 477.560 6.278 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2Cl)cc1 44947829 OLGZZWZHBQSDLC-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB Cc1ccc(N(C(=O)CCCc2nc(-c3cccs3)no2)c2nc3ccccc3s2)c(C)c1 48344124 SLIJFAHCRLILAN-UHFFFAOYSA-N 474.611 6.712 0 40 JKAB CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12 59031308 TXVNNFDXQZFMBQ-IPFQZCJUSA-N 464.993 5.915 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccccc3)c3ccccc3)cc2)cc1 59133023 FXYADJPOTSCKGN-NHFJDJAPSA-N 468.578 5.975 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(COc3cccc(C)c3C)o2)ccc1Br 59176176 RNMQZKXZQWDUJS-UHFFFAOYSA-N 462.369 5.067 0 40 JKAB CC1CCN(C(=O)c2ccc3oc(-c4cc(Cl)cc(Cl)c4Br)nc3c2)CC1 59843040 IGOQSZQXLNOGKL-UHFFFAOYSA-N 468.178 6.436 0 40 JKAB COC(=O)COc1cc(-c2ccc(Cl)cc2)nc2ccc(NC(=O)c3ccc(F)cc3)cc12 65034037 NGTQQODIFQAQAR-UHFFFAOYSA-N 464.880 5.498 0 40 JKAB Cc1cccc(-n2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nc3ccsc3c2=O)c1C 67217221 QGYZAQPSPTWFEI-SFHVURJKSA-N 477.655 5.294 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)c(C)c1 67319767 ALFKLGMNQLYQOQ-UHFFFAOYSA-N 493.608 5.047 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1)c1cccc2c(Br)cccc12 72229889 PXNHIHZDYCFTSO-QHCPKHFHSA-N 466.762 6.590 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccsc3)c(-c3ccsc3)n2)cc1NC(C)=O 72338736 JERLVYMJTCKEII-UHFFFAOYSA-N 482.612 5.271 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](c2ccccc2)[C@H](NCCCc2ccccc2)c2ccccc2)cc1 95627007 NLBYDBVUJVOSPI-LOYHVIPDSA-N 484.665 5.978 0 40 JKAB O=C(O)C/C(=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)c1nc2ccccc2s1 96767471 XOYUIDYSYLRROV-MOSHPQCFSA-N 452.539 5.618 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 96820578 GOWXEEKEQDFOAO-LDADJPATSA-N 493.367 5.608 0 40 JKAB COc1cc2nc3n(c(=O)c2cc1OC)CCCC/C3=C/c1cccc(OCc2ccccc2)c1 101016874 YLXQSEPWEHSDHL-JCMHNJIXSA-N 468.553 5.717 0 40 JKAB COc1cc([C@@H]2CC3=Nc4ncnn4[C@@H](c4ccccc4Cl)C3=C(O)C2)cc(OC)c1OC 102678613 CVJGGAXOYBJTHP-DMZKTXOQSA-N 466.925 5.023 0 40 JKAB CCCCC[C@@H](C)Cn1c(SCc2cc(=O)n3ncnc3[nH]2)nnc1-c1ccc(C(C)(C)C)cc1 102986952 IHTQTYRRKAMRQE-GOSISDBHSA-N 493.681 5.482 0 40 JKAB Brc1cccc([C@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1 104339773 RPMBIPFXGUUGBW-HKBQPEDESA-N 489.456 8.616 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(Cl)cc2Cl)C1=O 106698679 BOAKWSAQFWUIOJ-UUYOSTAYSA-N 472.393 7.170 0 40 JKAB Clc1ccc(NCc2cc(Br)ccc2OCc2ccccc2Cl)c(Cl)c1 106971620 MVONIRCUBTZZII-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2ccc(Cl)cc2)c(C)c1 108498265 VWHXDMCAJPXNDU-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 113964487 MUJUHHBSSPNQCG-NRFANRHFSA-N 450.604 5.069 0 40 JKAB O=C(O)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)OCC1c2ccccc2-c2ccccc21 137085882 QHIAWNFPZNMPFM-UHFFFAOYSA-N 455.432 5.541 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)N1c2ccccc2Sc2ccccc21 216437599 AREWVTFFUDWEHG-UHFFFAOYSA-N 481.599 5.315 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC(C)C)cc1OCC 222496358 XOQNNSNWYNWCGN-DEOSSOPVSA-N 468.638 5.057 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 222688109 LWXVBNRAOIRZSQ-QFIPXVFZSA-N 465.421 5.321 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 222705961 DVCOKWBIVGVBQZ-OAQYLSRUSA-N 467.462 5.726 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 222751335 UAFHAAKYZOLGBS-AREMUKBSSA-N 481.011 5.434 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc4ccccc34)ccc2Cl)c(C)c1 222850333 VLNGQJDAPJPTIP-UHFFFAOYSA-N 479.001 5.841 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222933550 OPNOXCZXIHVFHB-SFHVURJKSA-N 479.448 5.629 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCc2ccccc2Cl)cc1 222996532 PHKWGARSCWRNFS-SFHVURJKSA-N 485.411 5.278 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CC(c1ccccc1)c1ccccc1 223022482 VAMZHVDZCITXAP-FQEVSTJZSA-N 493.445 5.525 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1 223414900 XDXOFBHTOVTFOV-UIOOFZCWSA-N 454.599 5.362 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 223515435 RMOGSSVNPOEFLQ-QDPGVEIFSA-N 491.075 6.136 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n(-c2cccc(Cl)c2)c1C 223524578 UDZDWSKQKZJHTA-UIOOFZCWSA-N 488.060 6.019 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 223649821 NOGSHOBSCBECEW-IBVKSMDESA-N 497.466 6.091 0 40 JKAB Fc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c1 223943882 NDMVFLFKYRFPBI-SXOMAYOGSA-N 499.615 5.025 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 224020365 FVWZWLQDLOTYJA-HNNXBMFYSA-N 485.452 5.698 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccccc1Cl 224139198 CUVYCUJVQQMEPM-UHFFFAOYSA-N 475.997 7.331 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 224273342 DMAYRLPXWLXLQR-VWLOTQADSA-N 452.664 5.485 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1ccc2ccccc2c1 224313389 IPWAOBGGSFAYIZ-UHFFFAOYSA-N 452.337 6.987 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1CSc1ccc(C)cc1 224341142 ALHUAPVGMQPRDJ-UHFFFAOYSA-N 462.615 5.267 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 224455000 QZFVKLNWMLUZKN-VWLOTQADSA-N 499.438 5.539 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)c1 224546602 YHUJRABEUBWUMR-RPWUZVMVSA-N 496.419 6.834 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NCC(C)C)cc1 224803678 UARIZBCYLILIJQ-XMMPIXPASA-N 477.476 6.068 0 40 JKAB CCc1cccc(CC)c1N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)S(C)(=O)=O 224828667 XCHRHQVXWXELEA-UHFFFAOYSA-N 464.631 5.248 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)ccc1F 224893181 ACUSXHZFSYNFFI-RPWUZVMVSA-N 480.971 6.289 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224941813 UDEYPRXRTLFHFA-UHFFFAOYSA-N 453.723 6.677 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 224958151 VVWHCBINZQBCIN-QGZVFWFLSA-N 491.440 5.629 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1)N(Cc1ccccc1)Cc1ccccc1 224963007 RPWJSCDKLFFNKH-UHFFFAOYSA-N 478.979 7.505 0 40 JKAB COc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224971341 JRSVYZFUXPTRSO-HXUWFJFHSA-N 487.040 5.210 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225351831 RLXGUNOWZATITH-XMMPIXPASA-N 491.459 5.801 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225605933 ISOFSRRLAJFNJI-JTSKRJEESA-N 465.421 5.403 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 225649238 NADRTRJNCZGGDH-HNNXBMFYSA-N 471.425 5.308 0 40 JKAB FC(F)(F)c1cc(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)ccc1Cl 225854899 IWFBLHQIRVPJLA-UHFFFAOYSA-N 461.380 7.244 0 40 JKAB C[C@@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCCCc2ccccc2)n1 225965667 BAPPJLDIGXQCRI-OAQYLSRUSA-N 466.699 5.155 0 40 JKAB Cc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991327 GLNGDLMOVOPSPX-UHFFFAOYSA-N 468.627 5.054 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)cc(C)c2nc1O)C[C@H]1CCCO1 253500301 AVQLVFWNECUYQN-DHIUTWEWSA-N 480.657 5.211 0 40 JKAB Cc1cc(OC[C@@]2(CC(N)=O)CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1Cl 257273420 NGMLKGHPDOLUJF-JOCHJYFZSA-N 469.796 5.132 0 40 JKAB CC(=O)O[C@@]12CC=C3[C@H](CC[C@]4(C)[C@H]3CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC[C@H](O)C2 257348031 AUEDSGKDLXAPEH-KMHZCVMGSA-N 456.711 7.096 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1C 260953284 ZVNFFWYYGCHZPB-UQBPGWFLSA-N 499.032 5.099 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2Cl)c1 408544756 JIPNAVJQSNLJJS-UHFFFAOYSA-N 450.894 5.288 0 40 JKAB CCc1ccccc1NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Cl)ccc21 408580818 RMTKEODGDQSDHD-UHFFFAOYSA-N 495.366 5.472 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 408594655 JEGDBVHAKAMAMF-UHFFFAOYSA-N 487.412 6.068 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccc(F)cc2)cc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408633609 KUYRFNZELDVFOA-BKUYFWCQSA-N 481.936 6.061 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408639042 DXZSXAFHULLIIK-IBGZPJMESA-N 491.374 6.931 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3CC(=O)N([C@@H](C)c4ccccc4)C3)cc2)c1 408644033 QPELUQYMTIVSPW-GMAHTHKFSA-N 456.586 6.459 0 40 JKAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 408644356 DXKTYBJLYOTBNQ-UHFFFAOYSA-N 470.875 5.212 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4cccc5ccccc45)CC3=O)cc2)cc1 408651069 ARKULIVKXYHZHM-QFIPXVFZSA-N 494.547 5.475 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)O[C@H](C)C(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1 408655887 SARAXERAIKLXMD-QUCCMNQESA-N 477.944 5.608 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 408678376 GIPRRJONXBZVKV-UHFFFAOYSA-N 460.555 5.680 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 408678839 ILYKLDSDGAJRDK-NRFANRHFSA-N 456.539 5.039 0 40 JKAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 408679955 XCJPRGTYFZIVOP-UHFFFAOYSA-N 471.988 5.408 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 408774323 ZGKALRYBBFOMKY-QHCPKHFHSA-N 457.382 6.020 0 40 JKAB O=C(O)Cc1sc(Nc2ccc(Cl)c(Cl)c2)nc1-c1ccc(Oc2ccccc2)cc1 408886063 HRIMVUAUWDNSGO-UHFFFAOYSA-N 471.365 7.280 0 40 JKAB COc1cc([C@H]2NC(SCc3ccc(F)cc3)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408986715 DCUMNSBLWNOQSZ-RUZDIDTESA-N 475.589 5.989 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(OC(=O)c3cccc(Cl)c3)cc2)C(=O)O1 409003668 JKACTTSMWHERGF-JAIQZWGSSA-N 468.292 5.566 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2cc(Cl)cc(Cl)c2)cc1 409029011 WXFSQRAUFQQFMO-UHFFFAOYSA-N 485.339 5.414 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)cc1 409052499 ICOPDXBZYOBCSU-UHFFFAOYSA-N 467.824 6.435 0 40 JKAB CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccccc1Cl 409156460 NVFHOIPURLXIMG-UHFFFAOYSA-N 461.075 6.205 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O)Nc1ccc(Cl)cc1 409158414 RDOHSMASJQVDKR-XKZIYDEJSA-N 496.947 5.733 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 409174041 QKALGHKPDSQXOC-VZUCSPMQSA-N 481.788 6.100 0 40 JKAB Clc1ccccc1NCc1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1 409177145 BWTUVLDONUGSHQ-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB Cc1cccc(COc2c(Cl)cc(/C=C3/NC(=O)N(Cc4cccc(C)c4)C3=O)cc2Cl)c1 409228086 TZMPZPRKBQTBCL-YDZHTSKRSA-N 481.379 6.282 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(OC)cc2)N[C@H]1c1cccc(Cl)c1Cl 409336354 OBQRJPYDGLNZEO-FQEVSTJZSA-N 465.402 5.773 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc2ccccc2c1 409370947 VQCFCIZJESLRMY-UHFFFAOYSA-N 452.539 5.524 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)ccc1OCC(=O)Nc1cc(C)ccc1C 409376816 BKMQDWNATLOUKN-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)cc1 409377546 IGNGTTSMUSVISD-UHFFFAOYSA-N 473.342 5.617 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2c(F)cccc2Cl)c(OC)c1 409378162 MXNWOWAZTYWADF-JOCHJYFZSA-N 488.968 5.835 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1OC 409383982 TVCUCQFPBHCKBB-UHFFFAOYSA-N 474.966 5.027 0 40 JKAB O=C(Nc1ccccc1-n1ncc2c(O)ncnc21)c1cccc(OCc2cccc(Cl)c2)c1 512336513 CNSPHROUVORSAP-UHFFFAOYSA-N 471.904 5.006 0 40 JKAB CCn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 575628238 MFTBZPWQJUYEKT-UHFFFAOYSA-N 474.995 5.220 0 40 JKAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)N2CCN(Cc3ccccc3)c3ccccc32)CC1=O 1615054963 DGGPVBTTYJXENM-UPVQGACJSA-N 467.613 5.606 0 40 JKAB CC(=O)N1c2ccccc2C(CSc2nc3sccc3c(=O)n2-c2ccccc2)=CC1(C)C 2033970414 WEPMQQLRFSUVLK-UHFFFAOYSA-N 473.623 5.768 0 40 JKAB COc1ccc(CN2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)cc1OCCCn1ccnc1 2037928551 PZQWHFNRBJGWFW-GDLZYMKVSA-N 493.648 5.119 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=S)N[C@@H](C)c2ccccc2)cc1 884070 MVCVHDYDTUEVCN-FQEVSTJZSA-N 471.626 5.483 0 40 JKAB Cc1cnc(NC(=O)CSc2nc(-c3ccc(Br)cc3)nc3ccc(F)cc23)s1 887026 WLGQDGZEFSAECZ-UHFFFAOYSA-N 489.395 5.694 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1 907325 LDJGTFLOKGYZPL-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB Cn1c(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)nnc1-c1ccco1 919729 SDPMFTDAKKYDTR-UHFFFAOYSA-N 454.964 5.650 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccccc3Cl)C2)cc1OC 1305333 JZACNDGNGGNJBG-KRWDZBQOSA-N 489.753 5.704 0 40 JKAB COc1cccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(Cl)cc2)c1 1332233 GFNIEMPLHYLAQO-XMMPIXPASA-N 490.922 5.305 0 40 JKAB C[C@@H](C(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3)CC2)c1)c1ncc(C(F)(F)F)cc1Cl 1400626 RNASWOLKPHSUJI-OAHLLOKOSA-N 490.913 5.031 0 40 JKAB CSc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCC(C)CC2)cc1 1448850 PCNGYBSJIBSTMX-QHCPKHFHSA-N 454.661 6.753 0 40 JKAB COc1ccc(C2(c3ccc(OC)cc3OC)C=Cc3c(ccc4ccccc34)O2)c(OC)c1 2069319 LRCWPCZZWJRZQI-UHFFFAOYSA-N 454.522 6.224 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1cc(Br)ccc1OC)Nc1ccccc1-2 2083831 UFTGIQVORLSBAN-HXUWFJFHSA-N 487.423 6.095 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1sc2ccccc2c1Cl 2224885 WCJCNKXBZNPIPT-UHFFFAOYSA-N 498.416 7.143 0 40 JKAB Cc1cccc(CSc2nc3c(c(=O)n2-c2ccccc2)C2(CCCCC2)Cc2ccccc2-3)c1 2234995 DCKFNETXMDALOL-UHFFFAOYSA-N 478.661 7.258 0 40 JKAB CCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc(F)c2)c2ccccc2)C[C@@H]1C 2311432 ZGIFHBGXHOMSAO-IDISGSTGSA-N 458.577 6.919 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1cc2ccccc2o1 2339544 JMOXCYLNMZMEAM-UHFFFAOYSA-N 497.963 7.174 0 40 JKAB CCC(CC)COC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2388656 WVPNLGFRTBPXHX-UHFFFAOYSA-N 456.468 5.768 0 40 JKAB CCOc1ccccc1Oc1coc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2c1=O 2415503 GFQRKTDQOQSUJP-UHFFFAOYSA-N 457.309 6.870 0 40 JKAB biogenic Cc1cc(C)cc(-n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)c1 2426096 VMYNTVURGFNPIV-HXUWFJFHSA-N 463.585 5.524 0 40 JKAB CSc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCC(C)CC2)cc1 2546409 SDMSOVBQVRSOOV-VWLOTQADSA-N 464.700 7.160 0 40 JKAB COc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccc(OC)c(OC)c2)cc1F 2623026 ULUQBYDWPBEGJE-UHFFFAOYSA-N 451.523 5.392 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1ccncc1 2648031 MWEZVIGIOUUTQK-INIZCTEOSA-N 479.403 5.764 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C 2664938 YONOJHIAQQBWBG-SFHVURJKSA-N 464.591 5.187 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cccc(C)c2O3)cc1 2713129 GPOSJGPUHWKIEO-UHFFFAOYSA-N 469.566 5.888 0 40 JKAB Cc1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)c(C)c2-c2ccc(Cl)c(Cl)c2)cc1 2733415 VKLSBXSAYHIPSM-UHFFFAOYSA-N 476.234 8.496 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCCC2 2750270 GWIZBXUUKUGLOY-UHFFFAOYSA-N 458.967 6.063 0 40 JKAB COc1cc(OC)cc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2COc2cc(C)cc(C)c2)c1 3006710 CEXJFKXXRXEPMS-AREMUKBSSA-N 491.584 5.156 0 40 JKAB CN(C(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 3067715 SHHXPBBNCPATKH-AAEUAGOBSA-N 464.233 5.553 0 40 JKAB CC(C)CN(CC(C)C)C(=S)Oc1ccc(C(=O)Nc2cccc(Br)c2)cc1 3112505 BSXFWSXAMCUNRZ-UHFFFAOYSA-N 463.441 5.979 0 40 JKAB COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Oc1cc(Cl)c(Cl)cc1Cl 3133190 DBUFDDDFMDUEED-UHFFFAOYSA-N 496.630 7.837 0 40 JKAB O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cn(-c2ccccc2)nc1-c1cccs1 3178875 IVJKYJWJGDDQMP-UHFFFAOYSA-N 484.578 6.778 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccncc1 3221716 PHUIWLTVJFDCKN-UHFFFAOYSA-N 480.391 5.131 0 40 JKAB Cc1ccccc1C(=O)Nc1ccccc1OCCOc1ccccc1NC(=O)c1ccccc1C 3242321 DXLPWKCESOUGDK-UHFFFAOYSA-N 480.564 6.266 0 40 JKAB CCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccccc12 3246088 JDSWRXALCYSHLE-UHFFFAOYSA-N 493.625 7.166 0 40 JKAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cc(-c2cccs2)nc2ccccc12 3247532 DCLLLHNOEFSOBO-UHFFFAOYSA-N 478.599 6.499 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nc2cc(Cl)ccc2c1=O 3285986 GKBJXUFVMHOSNW-UHFFFAOYSA-N 468.003 5.469 0 40 JKAB Cc1ccc(Nc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@@H]3CCCO3)cs2)cc1 3293118 ALIBTJTYRAPGBM-NRFANRHFSA-N 498.077 6.578 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccncc1 3313401 CNPAAJSPDKZOTR-UHFFFAOYSA-N 476.030 6.707 0 40 JKAB O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)NCCc1ccc(Cl)cc1Cl 3325711 KVAWMLWEAYYZRI-UHFFFAOYSA-N 491.421 5.847 0 40 JKAB C[C@@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 3375972 XJYCORNHNNFWBB-ZIAGYGMSSA-N 464.422 5.316 0 40 JKAB COc1ccc2c(c1)O[C@]1(c3ccc(OC)cc3OCC(=O)O)CCCC[C@H]1C21CCCCC1 3626610 FMMVRJFIUGGRRO-LSYYVWMOSA-N 466.574 5.847 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(=O)sc3c2)cc1 3654040 KEGBHBRIKQLGAF-UHFFFAOYSA-N 459.589 5.280 0 40 JKAB CCOC(=O)c1cnc2ccc(Oc3ccccc3)cc2c1Nc1ccc(N2CCCC2)cc1 3953751 RESBFUQKELPFDT-UHFFFAOYSA-N 453.542 6.548 0 40 JKAB Cc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6245322 ZNDQAOYUQNADEA-UHFFFAOYSA-N 463.584 5.026 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1 8396190 WCUNVMDVOYPTFA-UHFFFAOYSA-N 466.647 5.176 0 40 JKAB CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4C)cc3)nc2s1 8603617 YMWLDJSZJXFVMB-UHFFFAOYSA-N 462.575 5.194 0 40 JKAB O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 8612596 JRWNCOBRFFODGZ-QHCPKHFHSA-N 474.969 6.094 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3Cc3ccc(Cl)cc3Cl)CC2=O)cc1 8752488 SJQBNXDFCJYUCM-GOSISDBHSA-N 450.369 6.220 0 40 JKAB COc1ccc(OCCCn2c([C@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)nc3ccccc32)cc1 8758478 QRJHRUAIMZKVGU-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB Cc1ccc(-c2nc3s/c(=C/c4cn(-c5ccccc5)nc4-c4ccc(Cl)cc4)c(=O)n3n2)cc1 8767071 VILHNEMUQMNLEI-HZHRSRAPSA-N 495.995 5.180 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1Cl 8810226 MAGAIYVNTHDQPV-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB CSc1ccc(Cl)c(C(=O)NC[C@]2(C)CCC[C@@]3(C)c4cc(C(C)C)ccc4CC[C@@H]23)c1 8815622 NOZXVYCVTKLPLQ-MYKRZTLLSA-N 470.122 7.626 0 40 JKAB biogenic,in-vitro O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(I)cc1C(F)(F)F 8835517 IYWBSDOACVYYKC-UHFFFAOYSA-N 498.695 5.019 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1 8861844 FJXUNJCKDNUYGN-CQSZACIVSA-N 479.631 5.456 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4c(C)cc(Cl)cc4Cl)ccc3o2)cc1OC 8903965 FRCKCNWLZFRTLJ-UHFFFAOYSA-N 487.339 6.145 0 40 JKAB CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N[C@@H](C)CCCC(C)C)c(=O)cc21 8964461 QFFVPKYZOBXDFZ-AVRDEDQJSA-N 468.638 5.573 0 40 JKAB biogenic COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)c1 9051782 FFCAERMUYNPBOQ-HNAYVOBHSA-N 499.658 5.396 0 40 JKAB O=C(Cn1c([C@@H](Cc2ccccc2)NC(=O)c2ccccc2)nc2ccccc21)c1ccccc1 9076052 BWMPGTAFDGOERY-AREMUKBSSA-N 459.549 5.633 0 40 JKAB CCOc1cc(/C=C/c2ccccc2OC)c/c(=N\c2ccc(OC)cc2)c2c(C)oc(C)c12 9186645 SADQZRAPBILRJV-ANZPFRFBSA-N 455.554 6.868 0 40 JKAB biogenic CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(Cc2ccc(F)cc2)C2CCCCC2)cs1 9252859 CJLPZPBLKNCQQQ-WUKNDPDISA-N 477.605 6.342 0 40 JKAB O=C(Nc1ccccc1Cl)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccc(F)cc1 9295301 SJDCVWQFEAKBQJ-FCHUYYIVSA-N 495.967 5.047 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@@H]1c1cccc(Cl)c1 9347663 IZVUAIBYWZDCTF-LOSJGSFVSA-N 487.028 6.830 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 9354514 OZJBJWKNSZNLSD-UHFFFAOYSA-N 467.616 5.513 0 40 JKAB CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1 9409152 NARYIKQFNPXKQV-MHZLTWQESA-N 453.542 5.359 0 40 JKAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 9445201 ARTNQASHAGNZMH-UHFFFAOYSA-N 453.589 5.122 0 40 JKAB COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccc(C)c(C)c2)cc1OC 9462626 CMOYAFLYIIMJMB-UHFFFAOYSA-N 456.542 5.318 0 40 JKAB CCOc1ccc2oc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)c(C)c2c1 9494158 HJUXGHLQBUEDPL-UHFFFAOYSA-N 451.910 5.648 0 40 JKAB Cc1ccc(-c2[nH]c(-c3ccc(F)cc3)nc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 9512827 JALQNAHELWRJGO-UHFFFAOYSA-N 461.518 5.651 0 40 JKAB COc1ccc(NC(=O)CSc2ccccc2C(=O)N[C@H]2CCCc3ccccc32)cc1OC 9580178 UZPBRECKMDNHRI-QFIPXVFZSA-N 476.598 5.242 0 40 JKAB CCCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c1C 9684875 DRSVSCUSPBLWCF-FQEVSTJZSA-N 456.587 5.067 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(Cl)c3)c3ccc(C)cc3c2=O)cc1 9855796 YJEOJBUNMOYSNW-UHFFFAOYSA-N 458.945 5.395 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OCc2ccc(C)cc2)cc1 9934415 IJYRCBFDGOBKLJ-AREMUKBSSA-N 481.556 5.102 0 40 JKAB Cc1cccc2c1Oc1nc(-c3ccc(F)cc3)nc(SCC(=O)N3CCCc4ccccc43)c1C2 9955186 GKEKVKHEBMQHBR-UHFFFAOYSA-N 497.595 6.359 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccccc3)n(C)c3ccccc23)cc1 9972368 WYWKVBBFRNXUSH-PMERELPUSA-N 458.561 6.599 0 40 JKAB CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)cc1 10007530 APINSTGFKUQPOR-UHFFFAOYSA-N 499.658 5.546 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(C(C)C)cc2)cc1 10364952 GLERTDTYGWDSDF-UHFFFAOYSA-N 450.604 5.799 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2cc(Cl)ccc2C)cc1 10449530 LOKSGIXEQYQNBZ-UHFFFAOYSA-N 469.006 5.132 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)Nc3nc(-c4ccc(OC)cc4)cs3)s2)cc1 10786385 GSMDCHWMFQZESZ-UHFFFAOYSA-N 485.616 5.153 0 40 JKAB Fc1ccccc1-n1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1ccccc1Cl 11022077 HMQSTCHEKHLBRD-UHFFFAOYSA-N 498.370 6.723 0 40 JKAB Cc1cccc(C)c1N1C[C@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O 11692475 OSSVRTIQMRSYCQ-HSZRJFAPSA-N 480.612 5.615 0 40 JKAB COc1ccc(C(=O)c2sc3nc(-c4ccc(OC)cc4)cc(-c4ccc(C)cc4)c3c2N)cc1 12250518 WWTKWXZSTIASTE-UHFFFAOYSA-N 480.589 6.769 0 40 JKAB COc1ccc(C2=Nc3ccc(F)cc3C(c3ccc(-c4ccc(OC)cc4)cc3)=NN2)cc1 12497674 IZPSBEUELCOQQZ-UHFFFAOYSA-N 451.501 5.944 0 40 JKAB COc1cc(C=O)ccc1O[P@@](=Nc1ccc(Br)cc1)(c1ccncc1)C(C)(C)C 12559720 MUCHRJAXIDJYAC-PMERELPUSA-N 487.334 6.616 0 40 JKAB CCOC(=O)C1=C(C)N2C(=NC3=C(C[C@@H](C)C/C3=C/c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)S1 12562447 FRVQCCCBFWYKDX-TWLBUGKDSA-N 492.591 6.987 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N3CCC[C@@H]3c3cc(OC)ccc3OC)o2)cc1 12643097 YCYWOBJAPLMNAL-JOCHJYFZSA-N 496.633 5.056 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl 12760833 DYIFBOBSLOYIBS-OAHLLOKOSA-N 484.412 5.815 0 40 JKAB Cc1ccc(Oc2ccccc2NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)cc1 12793734 MKGWFIHOUFTGJR-UHFFFAOYSA-N 496.386 6.331 0 40 JKAB Cc1cc(C)cc(-c2nnc(S[C@@H](C)C(=O)N3c4ccccc4CCc4ccccc43)o2)c1 12833723 YQIJMALYGNFZGV-IBGZPJMESA-N 455.583 6.298 0 40 JKAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N(C4CCCCC4)C4CCCCC4)C3=O)ccc2c1 12869608 YLYDMMHOOPSXHE-LJAQVGFWSA-N 491.632 5.109 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)cc1OC 13026284 KVXPUZUQRZPNHK-MHZLTWQESA-N 490.600 5.090 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1)C1CCCCC1 13031292 NOQIXONAAFSJIP-UHFFFAOYSA-N 468.711 6.631 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13064578 HDEMIZDQEKEBLD-DEOSSOPVSA-N 464.658 5.563 0 40 JKAB CCOc1cc(/C=C/C(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)ccc1OCC(C)C 13095981 PCBBJUKONRHJDY-BEIAQELNSA-N 467.606 5.808 0 40 JKAB CCOC(=O)/C=C1\SCC(=O)N1c1c(-c2ccccc2)nc2ccccc2c1-c1ccccc1 13112501 AGARWVYKSSQNQL-ULJHMMPZSA-N 466.562 6.053 0 40 JKAB COCCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1cccc(C)c1 13115776 INDRJURATPTUHQ-HNNXBMFYSA-N 460.397 5.026 0 40 JKAB CCOc1ccc([C@@H]2CCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)cc1 13117536 ORRLSOLFYAQQJG-UXZSZYKQSA-N 479.577 5.742 0 40 JKAB COC(=O)[C@@H](C)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1 13117754 DPFKJCSWNOAYGY-SECBINFHSA-N 460.745 5.687 0 40 JKAB Cc1ccc(O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1 13407882 SBTHHXGXXIXSNQ-LEIYPHCPSA-N 476.789 9.784 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2OC)C(=O)c2cccs2)c1 13497397 IVYRUJZORHDMJA-SANMLTNESA-N 492.641 5.598 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(CC)ccc2[nH]c1=O 13499256 VKLZYLMZODWCSG-NDEPHWFRSA-N 498.675 6.044 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499266 FHKHAAUDEDFWOS-DEOSSOPVSA-N 476.600 5.261 0 40 JKAB COc1ccc(CN(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1 13502127 HASCGSFAGHFQFA-AREMUKBSSA-N 475.564 5.062 0 40 JKAB CCOc1cccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)cc2)c1 13502351 VUNAHBICFSQKBM-MHZLTWQESA-N 487.600 5.326 0 40 JKAB COc1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 13502405 DLTSANOGXYKJIA-SANMLTNESA-N 457.574 5.236 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3ccccc3Cl)c(C)nc2n1Cc1ccccc1OC 13509647 IXSYADCNPITCBF-UHFFFAOYSA-N 477.996 6.437 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4cc(C)cc(C)c4)cc3c2)S(C)(=O)=O)cc1 13584163 DYXYDTMQQYXBJU-UHFFFAOYSA-N 478.639 6.045 0 40 JKAB CCCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 13679227 RRUBFXJLOWFXEP-SFHVURJKSA-N 483.461 5.517 0 40 JKAB COc1cc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)cc(OC)c1OC 13769842 GVGBYAPDKATWFC-NLFFAJNJSA-N 450.922 5.608 0 40 JKAB CCn1c(Sc2c(-c3ccccc3Cl)c3ccc(Cl)cc3[nH]c2=O)nnc1-c1ccccc1 13775229 AEAOCARBKJPMAB-UHFFFAOYSA-N 493.419 6.932 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(Br)c1OC 14132400 NVYIMUBBQHQQDY-FYJGNVAPSA-N 498.398 6.246 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1cccc2c(Br)cccc12 14274058 OROXJYASVYAOBU-UHFFFAOYSA-N 488.621 6.689 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)ccc3O)oc2c1 14275127 SUNVLWMXVOPBMK-UHFFFAOYSA-N 475.570 5.670 0 40 JKAB COc1cc2c(cc1NC(=O)CC13C[C@@H]4C[C@@H](CC(Br)(C4)C1)C3)oc1ccccc12 16035729 OEQNDTSASAXFJH-MEYXOBLXSA-N 468.391 6.657 0 40 JKAB CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccc(Cl)cc1 16688465 YPYJYGWHDYOPLW-UHFFFAOYSA-N 469.412 6.785 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccc(Cl)cc2)c1 16788970 DOMPJGFSRWQHPG-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2OCc2ccc(F)cc2)n2ncnc2N1 17086309 KDVILWDPQLPFRI-AREMUKBSSA-N 483.547 5.541 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3OCc3ccccc3)c2)cc1 20106659 DQUPSOYPAYWIIW-UHFFFAOYSA-N 478.592 7.068 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 20108447 IMQKYPAZVKUXEX-GOSISDBHSA-N 456.995 5.106 0 40 JKAB Cc1cccc(N2CCN([C@H](c3ccc(Cl)cc3)c3nnc(-c4cccc(F)c4)o3)CC2)c1C 20178566 ANZPBQZQWWXUFU-RUZDIDTESA-N 476.983 6.058 0 40 JKAB CCOc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(Br)cc4)[nH]nc3n2)cc1OC 20492207 YOTCSOHNGCWPIF-UHFFFAOYSA-N 468.307 5.160 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)COc4c(C)cc(C)cc4Br)cc3n2)cc1 20611311 YJABLBFYAJAHEY-UHFFFAOYSA-N 495.377 5.134 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Cl)cccc34)cc2Cl)CC1 21124460 ZGPMIPKTIXRXMH-UHFFFAOYSA-N 484.427 6.094 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Sc3ccccc3)n2C)cc1 21463592 HZKQNMQSJCQBQJ-UHFFFAOYSA-N 462.600 5.373 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc(C)c1I 21595558 XDMJJSNQAPEFSW-UHFFFAOYSA-N 486.136 6.727 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 22273929 APOXNFMAGKKEGT-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccc2ccccc2c1 22274313 JBWAHYUPHGZEKN-UHFFFAOYSA-N 495.398 5.436 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)o2)cc1Cl 22537100 CIBHNJVXVNRRPK-RSPDNQDQSA-N 454.979 5.846 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1cc(Br)ccc1Cl 22537705 XRSJZNNYEWIEAN-UHFFFAOYSA-N 455.695 5.155 0 40 JKAB Cc1cc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc(-c2nc3ccccc3s2)c1O 22579968 DQOQBIFWFXNLNP-UHFFFAOYSA-N 468.003 5.686 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1 22746200 DZNODXCHGFNAMI-UHFFFAOYSA-N 488.421 6.406 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 23534485 BYPDUWQNKAMWKB-PMACEKPBSA-N 475.589 5.016 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc2ccccc2cc1NC(=O)C1CC1 24736383 YKJSSXDOUJWUOD-UHFFFAOYSA-N 470.356 5.206 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)cc1 26309124 OQYHOVMQCCAPLR-NRFANRHFSA-N 471.601 5.435 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3ccccc3CC)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209280 UFLDLCFTGOPORF-UHFFFAOYSA-N 492.666 6.630 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(F)cc1 32954562 FZFOSOOAOMOVRT-UHFFFAOYSA-N 497.979 5.171 0 40 JKAB COc1ccc(-c2nc(C)c(-c3cc(O)nc(SCC(=O)Nc4cccc(OC)c4)n3)s2)cc1 33170111 DXBSEWBGFGQRPH-UHFFFAOYSA-N 494.598 5.029 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1cc(Cl)ccc1Cl 33378636 ZQEALNZQWDUYPQ-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 33693552 PADOVPMRAHXREZ-SQHAQQRYSA-N 466.560 5.435 0 40 JKAB Cc1ccc(-n2nc3cc(Cl)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1 33783671 QOMCZCOZOZYRLM-UHFFFAOYSA-N 487.799 7.156 0 40 JKAB CSCC[C@H](NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)c1nc2ccccc2[nH]1 33875146 SLPFGXSGUAHSKZ-QFIPXVFZSA-N 468.586 5.035 0 40 JKAB CCCC/N=C1\S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1CCCC 35041976 MDOGYOQUOJOFBS-UDGIJHFQSA-N 451.419 7.126 0 40 JKAB CC1(C)[C@@H](C(=O)N[C@H](Nc2ccccc2C(F)(F)F)C(Cl)(Cl)Cl)[C@@H]1C=C(Cl)Cl 35047581 VXKWFFYOIFTXMQ-BHYNMZESSA-N 498.587 6.521 0 40 JKAB CCOc1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4Cl)c(=O)c32)cc1 35399757 XJRKHFUCXUWYJK-UHFFFAOYSA-N 486.959 5.090 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1c(C)nn(-c3ccccc3)c1C)CC2 36446994 MNOAFPNBWSMQQW-SSEXGKCCSA-N 496.611 5.093 0 40 JKAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1 44842831 OPTJYXXIQMEWST-SFHVURJKSA-N 472.994 5.472 0 40 JKAB CCOc1ccc(-c2nc(CN(c3ccc(OC)cc3)S(=O)(=O)c3ccc(C)cc3)c(C)o2)cc1 48989799 VIPMPNKITBZUCK-UHFFFAOYSA-N 492.597 5.761 0 40 JKAB CSc1cccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccccc4F)cc3)cn2)c1 49422038 GLSOKJXFNDKVAL-UHFFFAOYSA-N 460.534 5.297 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1 57314112 ICTAZBMYIPHSIY-JLHYYAGUSA-N 466.522 5.676 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1cc(Cl)ccc1Cl 57316252 IUQUGVLCVYVJFO-UHFFFAOYSA-N 484.202 5.820 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 57488104 YJYYJNDZTCXVIS-UHFFFAOYSA-N 470.019 5.702 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3ccsc3c2=O)cc1C 67673658 GILFOGWAVGSXNL-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB COc1cc2c(cc1OCc1ccccc1)[C@H](/C=C/c1ccc(OCc3ccccc3)cc1)NCC2 68602045 WZYPFBYYMJGZOZ-OQDGBJHPSA-N 477.604 6.753 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc3ncccc3c2)cc1 85879116 PYIAFIXOKONNLN-IBGZPJMESA-N 465.461 5.163 0 40 JKAB biogenic COC(=O)C[C@@H](c1ccc(Br)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96113724 AEKRXLDADGKGAT-KRWDZBQOSA-N 495.325 5.329 0 40 JKAB biogenic O=C(Nc1s/c(=N\c2ccccc2)n(Cc2ccco2)c1-c1ccccc1)c1ccc(Cl)cc1 100721473 FNKNBLZALMBMPO-OHYPFYFLSA-N 485.996 6.996 0 40 JKAB CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 100749835 XFIWQQAILDPLJC-XTSGDOFHSA-N 475.629 5.702 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@H]1c1ccc(F)cc1 101468003 RSNIEKVOYQDHIZ-WKRVVKTRSA-N 496.626 8.083 0 40 JKAB Cc1cc(C(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)n(-c2nc(-c3ccc(Cl)cc3Cl)cs2)n1 101570210 JMPVXTLILKGKGQ-ADAWSYLGSA-N 475.445 6.166 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc(C(F)(F)F)c3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 102765905 IDXWPVHIESARKE-ACRUOGEOSA-N 472.850 5.410 0 40 JKAB COc1ccc(NC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 102993964 NSICIQCKDUFAIT-KFWWJZLASA-N 483.417 5.568 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cc1)[C@H]1C[C@H]2CC[C@H]1C2 108897484 OTIGFLZOVOYDKJ-FAPUVCABSA-N 481.445 5.278 0 40 JKAB C[C@H](NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)[C@H]1C[C@H]2CC[C@H]1C2 110500469 VCTLWRVWJKWCLW-YFWGZVDLSA-N 451.570 6.240 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(CCCOc2ccccc2)c2ccccc12 111674499 KRYJBSXSMRPCCU-XHPQRKPJSA-N 467.594 5.715 0 40 JKAB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccccc2)C1=O 214158645 SAHNIMALROWIHJ-DHRITJCHSA-N 459.611 6.400 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 222705899 DVCOKWBIVGVBQZ-NRFANRHFSA-N 467.462 5.726 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 222811965 BLKNJBZILJLWTI-GOSISDBHSA-N 452.982 5.204 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 222852636 AKALVOCFXGPYPR-JOCHJYFZSA-N 463.043 5.163 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 222865857 QLHHZTUJFWHZAB-INIZCTEOSA-N 451.007 5.044 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223044096 HDNAGBBFGLJFSM-HHHXNRCGSA-N 476.642 5.413 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)cc1 223276374 PSVSVGILAHZOEM-PMERELPUSA-N 492.619 5.194 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1 223286657 NCZMSMPLPDQLFZ-KRWDZBQOSA-N 497.488 5.569 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccco1 223337602 LGHDZCWNIOTPPT-VXKWHMMOSA-N 469.397 5.945 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1C 223427850 YPUAUKCTNVKSPS-SFHVURJKSA-N 456.995 5.557 0 40 JKAB CCc1ccc(OCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(Br)c1 223573662 TZJLFTHEYUDZPT-UHFFFAOYSA-N 452.761 5.201 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223603988 YIIADIZXGAQZPB-QHCPKHFHSA-N 461.071 5.936 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 223657821 HVJWEBBVFHARPI-QHCPKHFHSA-N 461.071 5.854 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223788039 RSVGQLFALJNNPF-SVBPBHIXSA-N 483.641 5.519 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 223796375 NZOLVQDIZHFRAL-QFIPXVFZSA-N 481.489 5.950 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 223820482 SSMDGIUBFSMKRL-IBGZPJMESA-N 464.993 5.348 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223912425 MZKFKHFGFWBNKJ-RPBOFIJWSA-N 484.581 5.283 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223919976 KJUPZDWHRJVLPU-LBPRGKRZSA-N 462.204 5.396 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 224023462 APBGKZBVTJXIAK-HHHXNRCGSA-N 474.670 5.562 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Br)cc2)cc1 224211772 RLJKNJRQGKSWTE-BJKOFHAPSA-N 489.442 6.120 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(COc2cc(C)cc(C)c2C)c1 224283557 FJGBCZOFBQPYQI-UHFFFAOYSA-N 493.556 5.256 0 40 JKAB CC[C@H](C(=O)Nc1ccc2c(c1)oc1ccccc12)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224313218 UJIUIFPUIKTURG-JOCHJYFZSA-N 450.560 5.386 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1COc1ccc(C(C)(C)C)cc1 224521309 PUDBXEDURHRJLB-UHFFFAOYSA-N 451.994 7.176 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1 224597054 VHFUKELSLCGBGB-MHZLTWQESA-N 464.650 5.617 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)cc1 224666583 BVOVMAINYRDACQ-NRFANRHFSA-N 458.668 5.722 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(OCC)cc3)o2)cc1 224923235 QUBLZHSIKQIQJU-UHFFFAOYSA-N 484.552 6.617 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)cc1Cl 224965291 OGMSRJHZYOVNNJ-JWQCQUIFSA-N 475.017 6.020 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 225035328 KPPAXJBGWBSJOP-XMMPIXPASA-N 457.014 5.284 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 225151199 QWMAEUDGLQQGFB-XMMPIXPASA-N 471.041 5.592 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 225189675 ZJAXVOAATAXEKQ-SANMLTNESA-N 484.681 5.932 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)cc1NC(C)=O 225324594 QDRFPGNFOPLAKI-RRPNLBNLSA-N 497.624 5.325 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccccc3Cl)S(=O)(=O)c3ccccc3)s2)cc1 225483689 SICMJRYZHCAJNX-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)cc1C 225488062 JLKSPIGMJQZAHJ-MHZLTWQESA-N 490.619 5.378 0 40 JKAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2)o1)Nc1ccccc1 225514089 NWYMJRYHWJIHSS-RPBOFIJWSA-N 472.545 5.092 0 40 JKAB C[C@@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1 225523740 MAHIPZXNYQMFMF-OAQYLSRUSA-N 455.042 6.434 0 40 JKAB C[C@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1 225529585 ZODCUSADZSWFQN-FQEVSTJZSA-N 489.487 7.087 0 40 JKAB CCN(CC)CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1 225556635 DWVOIPLVSWYCBX-UHFFFAOYSA-N 477.476 6.945 0 40 JKAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)Nc1ccc(I)cc1 225831621 VNASNBAFBXARRZ-UHFFFAOYSA-N 495.320 5.580 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(Cl)cc(N2CCCCC2)n1 225981710 GNDPPCRMLWAFKG-UHFFFAOYSA-N 464.466 5.572 0 40 JKAB Cc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)C3(c4ccccc4)CCOCC3)C2)n1 257201550 AICARJCZLIKQBK-JOCHJYFZSA-N 457.574 5.032 0 40 JKAB CC(C)c1ccc(OCC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccccc2F)c(C(=O)O)c1 257215246 CPGYPYNYMSLYGC-UHFFFAOYSA-N 488.559 5.779 0 40 JKAB CCCCNCCOc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@@H](C(=O)OC)[C@@H](Cc3ccc(F)cc3)O[C@@H]21 257239155 HODVIDAOVKJLOD-BGBNXGLDSA-N 499.623 5.243 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CCc4ccccc4)CC(=O)O)ccc3O2)cc1 257340758 ZHKJSWXHJUWCQD-WJOKGBTCSA-N 485.624 5.445 0 40 JKAB CCCc1s/c(=N\C(=O)c2cc(OC)cc(OC)c2)n(CC)c1-c1ccc(Cl)c(Cl)c1 408563736 WXOUMFKRYGOCMO-RWEWTDSWSA-N 479.429 6.254 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(Br)cc2)n(CC)c1-c1ccc(C)c(C)c1 408564047 XFYWIUKOCGVENC-BZZOAKBMSA-N 457.437 6.309 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C/c3ccc(OCC(C)C)cc3)C(=O)O)o2)c1 408631462 DZLUFWCOZOBXJM-AWQFTUOYSA-N 456.520 5.006 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccccc2F)cc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408632926 HQUOOKZSMLGIKH-BKUYFWCQSA-N 481.936 6.061 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccccc1)Sc1nnc(-c2ccc(Cl)cc2)o1 408633322 JWBFORIDXLSBLO-STZFKDTASA-N 464.930 6.187 0 40 JKAB Cc1c(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)ccc(Br)c1Cl 408639867 GLPXDSDEOVUFTM-LLVKDONJSA-N 486.591 5.165 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408679659 JGZABPJAAGKYLU-HXUWFJFHSA-N 462.930 5.076 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(C)c(Cl)c3)n2)c1 408698654 QXOLNASPLKFCQB-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2s1 408751084 WFECZEWSJMFMJC-SJORKVTESA-N 483.615 5.165 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccccc3OCc3ccc4ccccc4c3)S2)cc1 408772559 NALVNXWVKSBMMI-LAUBZIAYSA-N 466.606 6.581 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)c(C)c1 408987762 RASWFKFUYGWCIW-RTBURBONSA-N 493.654 5.632 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2c(Cl)cccc2Cl)cc1 409004280 BSABTQXSZDURHN-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1CCOc1ccc(F)cc1 409052507 ICSUNVYUJIQCPY-HAHDFKILSA-N 467.493 5.659 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C)cc1 409053836 QXRQKOFMJASVOU-XYGWBWBKSA-N 493.556 5.837 0 40 JKAB Cc1ccccc1NCc1cc(Br)c(OCc2cccc(F)c2)c(Br)c1 409111912 DFFGGJIMDUCMCF-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)/C(=C/c1ccccc1Cl)c1ccccc1 409140273 QWXRQGIJKUOIGZ-YYADALCUSA-N 480.995 6.492 0 40 JKAB Cc1cccc(COc2ccc(C[C@H]3SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)c1 409142438 DCVMTBYKZCEVJJ-HSZRJFAPSA-N 451.975 6.034 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O 409216227 GIPBAXKPQPXMBL-CAOOACKPSA-N 454.331 5.489 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cc(Cl)ccc4C)C3=O)o2)cc1 409361729 QVESTENOVALWRJ-WSDLNYQXSA-N 494.956 5.786 0 40 JKAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1 409362715 SLFINZRZDCAAGA-UHFFFAOYSA-N 498.823 5.170 0 40 JKAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1 409363713 VSBMEHWNGPAHNY-UHFFFAOYSA-N 467.447 5.595 0 40 JKAB CCCCc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(C(C)(C)C)cc3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 585265060 SVLQOVYQFGCPJE-CFBHAYGYSA-N 480.645 6.724 0 40 JKAB Cc1cccnc1CN1CCC[C@@H]1c1csc(NC(=O)c2ccc(Br)cc2)n1 585270732 AFOQONJVBZAWSY-LJQANCHMSA-N 457.397 5.198 0 40 JKAB Cc1ccccc1C(=O)N1CCC[C@]2(CCCCCOc3ccc(Cl)cc3C(=O)NC2)C1 643558232 AKJXAPDAZNHJQH-SANMLTNESA-N 454.998 5.254 0 40 JKAB O=C1NC[C@@]2(CCCCCCOc3ccccc31)CCCN(C(=O)c1cccc(Cl)c1)C2 643561818 ASZUQJLBIYUXFO-AREMUKBSSA-N 454.998 5.335 0 40 JKAB O=C(O)c1ccc2c(c1)CN(CCCc1ccccc1)CCCCCCCN2C(=O)c1ccncc1 2037949605 ASDSRHZQOFHDRR-UHFFFAOYSA-N 485.628 5.826 0 40 JKAB O=C(NCc1cc(F)cc(F)c1)c1ccc2c(c1)Cc1cccc(c1)CNCCCCCO2 2037957039 OZDAXCHQCAGNOA-UHFFFAOYSA-N 450.529 5.138 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)c(OC)c1 685766 VCGMVOBIVIBIGO-UHFFFAOYSA-N 477.358 6.242 0 40 JKAB C[C@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 998378 HDUYXJQPCBALNJ-NSHDSACASA-N 457.283 5.737 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3O)n2CCc2ccccc2)c1C 1223715 DTXPUKBPZNWILC-UHFFFAOYSA-N 458.587 5.241 0 40 JKAB CCOc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2cccc(C)c2)cc1 1333176 MWUAFEWANRWHMF-SANMLTNESA-N 484.531 5.350 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c(C)c1 1333652 BJVSKHANTHLRKW-VWLOTQADSA-N 450.604 5.642 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(NC(=O)C3CCCCC3)c2)nnc1-c1cccs1 1342492 AGGWDTAJYLZFCI-UHFFFAOYSA-N 469.636 5.276 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccco1 1382710 VDHBAYICOHENGF-XMMPIXPASA-N 480.948 5.104 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1nc(-c2cccnc2)ncc1S(=O)(=O)c1ccccc1 1390141 UECCCIZNWUBYPC-UHFFFAOYSA-N 470.579 5.470 0 40 JKAB Cc1c(CNS(=O)(=O)c2ccc(Cl)cc2)c(-n2cccc2)n(Cc2ccccc2)c1C 1398808 QXJYLPBWEYANSU-UHFFFAOYSA-N 453.995 5.076 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(F)cc2)cc(Br)c1OCc1ccccc1 1782713 UZJVJMHZNUCKHW-KPKJPENVSA-N 456.311 5.828 0 40 JKAB O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 2050860 RBWKZSSCENIUOG-UHFFFAOYSA-N 476.315 7.279 0 40 JKAB CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1 2068883 VIYKUQUKOLFBOR-QYQHSDTDSA-N 476.576 5.762 0 40 JKAB O=c1c2c(nc(SCCc3ccccc3)n1CC1CCCCC1)-c1ccccc1CC21CCCC1 2183052 AADHIXIJOLQJHJ-UHFFFAOYSA-N 484.709 7.193 0 40 JKAB biogenic Cc1ccccc1NC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(Cl)c2)sc2c1CC[C@H](C)C2 2186021 ZRNWDHBBUFQIQS-RDJZCZTQSA-N 483.033 6.493 0 40 JKAB Cc1cc2c3c(c1)-c1c(sn(-c4ccc(-c5ccccc5)cc4)c1=S)C(C)(C)N3C(=O)C2=O 2233950 LZQXLEHWFGJHDQ-UHFFFAOYSA-N 468.603 6.689 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)s1 2406178 URWWALKSOJNSBW-QGZVFWFLSA-N 492.771 5.917 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(COc2ccccc2Br)o1 2744535 MIKNWVKEXYENSP-UHFFFAOYSA-N 489.778 6.650 0 40 JKAB CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cc(Cl)ccc3C)o1)Nc1ccccc1-2 2748792 YPNKNIPCZCFUJG-NRFANRHFSA-N 450.951 6.376 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@H](CC)C2 2754424 QEQFJBJDVRSDJR-OLZOCXBDSA-N 470.418 6.153 0 40 JKAB COC(=O)c1c(NC(=O)c2csc3c2CCCC3)sc(C)c1-c1ccc(CC(C)C)cc1 2768465 OBFHSFZJRPBXPS-UHFFFAOYSA-N 467.656 6.901 0 40 JKAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ccccc1F 3241291 PKLJIZVIIMKAPV-NTCAYCPXSA-N 459.452 5.013 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)Nc1ccc(F)c(Cl)c1 3259717 PRTRZJQRWLZJPM-INIZCTEOSA-N 481.380 5.301 0 40 JKAB O=C(NC(=S)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1ccccc1Br 3281421 AXAJNADRPPGINE-UHFFFAOYSA-N 494.439 6.366 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)Nc1ccccc1Cc1ccccc1 3328386 CKPOVFFQRZVYNA-UHFFFAOYSA-N 462.980 7.707 0 40 JKAB CN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 3332609 JKVZVSNDYPVMLV-UHFFFAOYSA-N 469.035 5.459 0 40 JKAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)Nc1nc(-c2cc(C)c(C)cc2C)cs1 3337381 LFTMOMWZWRMWQB-HXUWFJFHSA-N 483.659 5.234 0 40 JKAB CC(C)(C)c1ccc(C(=O)CCC(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 3345765 XYOBIUQZVNFBBQ-UHFFFAOYSA-N 457.570 5.396 0 40 JKAB CCn1c(S[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nnc1-c1cccs1 3353556 RAJZBGVAZDXKDU-LJQANCHMSA-N 489.453 6.805 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@H]2CCC[C@H](C)[C@@H]2C)c(C)n1CCC(C)C 3439442 WCIJOUVFVZHBQR-ZVOVDXHFSA-N 493.717 6.833 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccc(Cl)cc1 4122071 DSXVZHGAPKDHKH-UHFFFAOYSA-N 481.852 5.614 0 40 JKAB CCOC(=O)Nc1ccc(S(=O)(=O)c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)cc1 5986406 AICLVOUPKRVKDW-UHFFFAOYSA-N 481.961 6.033 0 40 JKAB Cc1cc(C)n(-c2nc(C)nc3c2sc2nc4c(c(-c5ccc(Cl)cc5)c23)CCCC4)n1 8386837 JLCVSAJNJJYVLA-UHFFFAOYSA-N 460.006 6.550 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 8430490 CZKMIYJVASRWDN-UHFFFAOYSA-N 451.397 6.907 0 40 JKAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2-c2ccccc2)cc1)N1CCCC1 8440441 KSZRGONZPXKXCR-QPLCGJKRSA-N 461.612 5.223 0 40 JKAB O=c1c(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)coc2c(Cl)cc(Cl)cc12 8448331 DQYYVNJWXYSBOR-ZHACJKMWSA-N 461.304 5.969 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc(F)c2)n2nc(SCc3ccccc3F)nc2N1 8591618 AJXUYRJPYYAPRX-JOCHJYFZSA-N 490.539 5.171 0 40 JKAB Cc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc4ccccc4c3)nn2C)cc1 8635469 USIHTUKHXFROQT-OIKPOIBNSA-N 464.613 5.157 0 40 JKAB biogenic,in-vitro O=c1c2ccccc2nc(/C=C/c2cccc(Br)c2)n1-c1c(Cl)cccc1Cl 8743144 BWEXRKAQCRHCJK-VAWYXSNFSA-N 472.169 6.625 0 40 JKAB Cc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c(C)c1 8755922 VFIDGOMVDJYOLS-NRFANRHFSA-N 474.004 6.296 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2c(C)cccc2C)cc1Cl 8827267 FKZZHRLLRANYSB-UHFFFAOYSA-N 463.917 5.960 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2cccs2)c1 8832987 IDDUDRHQOBOEMD-UHFFFAOYSA-N 480.398 5.443 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3ccc(C)cc3C)cc12 8833757 JMXSNJRAWUPAQU-UHFFFAOYSA-N 467.587 5.863 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1OC 8834881 AFTDOYUZSSABJL-XMMPIXPASA-N 499.007 5.131 0 40 JKAB Cc1ccc2c(c1)[C@@]1(Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN31)C(=O)N2 8837693 WKXHPIGRWUIXME-XUZZJYLKSA-N 460.331 5.106 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccccc1Cl)c1cccc(Cl)c1 8870965 JOIWEDNMLNZUEQ-UHFFFAOYSA-N 459.358 5.350 0 40 JKAB C[C@]12C(=O)N(c3ccccc3C(=O)NC3CCCCCCC3)C(=O)N1CCc1c2[nH]c2ccccc12 8918497 HQMJJIMNNMICBS-LJAQVGFWSA-N 484.600 5.251 0 40 JKAB biogenic CCCCN1C(=O)[C@](O)(CC(=O)c2c(C)c(C)c(C)c(C)c2C)c2cc(Br)ccc21 8921493 VDIHFGWMSSUNSZ-VWLOTQADSA-N 472.423 5.599 0 40 JKAB COc1ccc(CCn2c(C)c(C)c(-c3nc4ccccc4[nH]3)c2NC(=O)CC(C)C)cc1OC 8990327 MWNYQWBYUDBHRH-UHFFFAOYSA-N 474.605 5.893 0 40 JKAB CC1(C)C[C@@]2(CCO1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(OC(F)F)cc3)=NN12 9019469 VEUOKFOKRVMCAW-WMZHIEFXSA-N 493.348 5.879 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3)oc2c1 9064978 YUXOOMZNVWXSOA-VIZOYTHASA-N 455.583 6.453 0 40 JKAB CCCCOc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9085949 IUYDIZTZGITFJC-LBNVMWSVSA-N 458.558 6.125 0 40 JKAB Cc1ccc(NC(=O)CSc2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1Cl 9118429 MJVXNSBCURUQFV-UHFFFAOYSA-N 470.038 5.737 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@@H](C)C3)cc21 9119229 PDPXMMZXZOFBIJ-KDURUIRLSA-N 484.637 5.428 0 40 JKAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@@H](c2ccc(Br)cc2)N(Cc2cccnc2)C3=O)c1 9124118 AHLZVMICULJXKW-HSZRJFAPSA-N 489.373 5.302 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4Cl)nn32)cc1 9158125 FAPVNSQIWDTCJT-PEEOZJOBSA-N 485.975 5.738 0 40 JKAB CC(C)OC(=O)c1ccccc1NC(=O)CSc1nnc(C(c2ccccc2)c2ccccc2)o1 9200148 KXFZSHYXRRPXAI-UHFFFAOYSA-N 487.581 5.546 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238118 ANXFHTSIHLNHHC-VQTJNVASSA-N 465.941 5.135 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)cc1OC 9272289 XYBGFVNCWYDMTH-VWLOTQADSA-N 469.585 5.240 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@H]3c2cccs2)cc1OC 9291800 HECIWSYEUABQGC-PKTZIBPZSA-N 478.961 5.223 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1 9295356 OXPVHEYUASMSAR-JWQCQUIFSA-N 485.613 5.180 0 40 JKAB Cc1c(Cl)ccc2sc(N3CCN(C(=O)c4cccc(Oc5ccccc5)c4)CC3)nc12 9345719 VZOTWOONZGQTEZ-UHFFFAOYSA-N 463.990 6.013 0 40 JKAB CCn1c2ccccc2c2cc(NC(=S)Nc3cc(S(=O)(=O)N(C)C)ccc3C)ccc21 9373253 SHILHRGZVYRSJS-UHFFFAOYSA-N 466.632 5.182 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)Nc3c(Cl)ccc(C)c3Cl)s2)cc1 9508165 UEJDQQHLHBXXPH-UHFFFAOYSA-N 455.392 5.636 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N(C)C1CCCCC1 9512006 YFEMAVDZPLEZQY-SFHVURJKSA-N 468.598 5.257 0 40 JKAB COc1ccc(CCN(C)C(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)cc1OC 9545046 UBXQAQYECKMYTG-UHFFFAOYSA-N 457.526 5.100 0 40 JKAB Cc1cc(C(=O)CSc2ccc(Cl)cc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9589200 YZBSDEASHJVUPO-UHFFFAOYSA-N 466.006 5.520 0 40 JKAB C[C@@H](C(=O)c1ccccc1)[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21 9614464 DZUOPVNLBQYDKT-IZHWHUGBSA-N 484.777 5.356 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1 9750594 KPLRDZXTCKZDTF-INIZCTEOSA-N 483.977 5.014 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCCCO4)nnc2-c2cccnc2)c(C)c1 9836080 QYCUBEBUTCFPKM-UHFFFAOYSA-N 472.570 5.082 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](NC(=O)c2ccc(F)cc2)C(C)C)n1CC 9850411 BPUUVQSPIZPYSK-JOCHJYFZSA-N 497.640 5.166 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C(C)C)cc3)c3ccc(C)cc3c2=O)cc1 9855784 DJQBMPCYVRSQJS-UHFFFAOYSA-N 466.581 5.865 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc(Cl)s2)cs1 9915458 OBCHYBNWOCYATE-UHFFFAOYSA-N 461.417 5.371 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)o2)c1 9949626 GWCIQDYELKHCJT-UHFFFAOYSA-N 479.583 5.203 0 40 JKAB C[C@@H]1Cc2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2N1S(=O)(=O)c1ccccc1 10324944 YHZUIWMSJJVVEB-OAHLLOKOSA-N 475.397 5.063 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3Oc3ccccc3)c2C)cc1 10335649 IBRIAMMYQGBGTC-UHFFFAOYSA-N 472.566 6.149 0 40 JKAB Cc1c(C(=O)Nc2ccccc2C(F)(F)F)nnn1-c1ccc2noc(-c3ccccc3)c2c1 11689944 GXGJNNHASYSBAP-UHFFFAOYSA-N 463.419 5.655 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)Cc1cccc3ccccc13)CC2 11726246 NFXBJWXTHWZQCG-LJAQVGFWSA-N 495.619 6.221 0 40 JKAB CCCCc1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)cc1 12274492 ODKFYEAAKBKNKW-UHFFFAOYSA-N 485.975 6.632 0 40 JKAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 12420644 MMXRVDKVOINEFC-JDFRNFQTSA-N 468.553 5.381 0 40 JKAB biogenic,in-vitro CCOc1c(Br)cc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1OC 12549855 ASHZLAVLVWCQKZ-MDWZMJQESA-N 461.743 5.164 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1cccc(F)c1 12567171 KMYCNWMHQMGLOI-UHFFFAOYSA-N 457.914 5.266 0 40 JKAB O=C(C[C@@H]1S/C(=N\c2ccc(SC(F)F)cc2)N(C[C@H]2CCCO2)C1=O)Nc1ccccc1 12625645 BLYZSBXFZOBMLI-ZOTDQGPOSA-N 491.585 5.141 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N[C@H](c2ccccc2)c2cccs2)n1-c1ccccc1 12633235 VVGJKDCAZMSLPI-XMMPIXPASA-N 486.622 5.895 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2nnc(CC(C)C)s2)cc1OC 12697921 SLPPPOBBSACIMU-ACCUITESSA-N 489.601 5.258 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N[C@H](C)c3cccc(Cl)c3)CC2)c2ccccc12 12780597 ONTNCELIPXSICV-QGZVFWFLSA-N 450.966 5.231 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)c2C(N)=O)C1 12846691 VQKIEPJLOWQGHF-CYBMUJFWSA-N 496.599 5.121 0 40 JKAB Cc1cc(C)cc(NC(=O)Nc2cnn(-c3c(Cl)cc(Cl)cc3Cl)c2-c2ccccc2)c1 12953984 RCABHFCAGYIYCQ-UHFFFAOYSA-N 485.802 7.760 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccccc1C(F)(F)F)CC2 12987325 XHYPYCRMDVKXPF-QHCPKHFHSA-N 476.520 5.370 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nc(C4CC4)nc(SCc4ccc(C(=O)O)cc4)c23)C1 13065339 LDDSGLFBJYMYOT-KRWDZBQOSA-N 452.645 6.710 0 40 JKAB CC(C)CCn1c(=O)c2ccccc2n2c(=S)n(CN3CCC[C@H]3c3cccs3)nc12 13073163 VAWXPJISFIFNIS-IBGZPJMESA-N 453.637 5.082 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)c3cc(C)n(CC(F)(F)F)c3C)[nH]c2-c2ccc(C)cc2)cc1 13129260 XJYCWMFWPGBXFZ-UHFFFAOYSA-N 497.586 7.316 0 40 JKAB CSc1nn(-c2ccc(C(=O)OCc3cc(Cl)cc4c3OCOC4)cc2)c(=S)s1 13148968 CRIUBOQHYWQIHH-UHFFFAOYSA-N 466.993 5.262 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1 13522891 MPDCZOICQMJNEK-HXUWFJFHSA-N 494.657 5.142 0 40 JKAB CC[C@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)N(c1ccc(F)cc1)S(C)(=O)=O 13715928 ADNSUVAZJLNDAP-JOCHJYFZSA-N 467.566 5.137 0 40 JKAB Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)c(Cl)c1 13769487 GKPXHTNCJAMYEG-AUSIDOKSSA-N 473.743 6.618 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)c(C)c1 14665254 OUMTYNRZSKITFQ-HXUWFJFHSA-N 480.630 5.808 0 40 JKAB CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1Cc1nccc2cc(OC)c(OC)cc12 15150982 MBYXEBXZARTUSS-QLWBXOBMSA-N 476.617 5.457 0 40 JKAB biogenic,in-vitro O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1cc(-c2ccccc2)nc2ccccc12 15225596 VOBYRWQTZQKFMP-UHFFFAOYSA-N 475.529 6.384 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ncc(Cl)c(Cl)c1Cl 15544410 VIIJLYCVZQFMIB-UHFFFAOYSA-N 454.663 5.150 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cccc(S(=O)(=O)C(C)C)c4)cc3)sc2c1 15883833 DFJVKZZRPFCKAM-UHFFFAOYSA-N 450.585 5.706 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COc2ccc3c(c2)OCO3)cc1 15910647 IPELNSVNHKEBKK-AREMUKBSSA-N 480.520 5.334 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(-c4ccc(Br)c(Cl)c4)o3)S2)cc1 16161916 AWJZJSKVBKXIHT-AFHVAHMMSA-N 489.822 6.525 0 40 JKAB Cc1cc(NC(=S)Nc2cccc(C(F)(F)F)c2)ccc1N1C(=O)c2cccc(Cl)c2C1=O 19074431 JXYCBGIXAGGJLK-UHFFFAOYSA-N 489.906 6.277 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(C)c3ccccc3C(=O)NCc3ccco3)c2n1 19312680 IIOUEMOOXMIAAA-UHFFFAOYSA-N 498.366 5.415 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2C)c(C)c1 20004519 GRAYIYCKWPWEME-QHCPKHFHSA-N 471.022 5.102 0 40 JKAB CCCCCCSc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20464038 BVGLXGWWBBMACK-UHFFFAOYSA-N 456.681 6.363 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccc(C)cc2)cc1 20482692 OFJQXUDXAGFIQY-AREMUKBSSA-N 480.630 5.103 0 40 JKAB C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc(F)c2)cc1 20572288 PVBLRIYDHKPENA-HNNXBMFYSA-N 473.570 5.304 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(Cc2cccc(Cl)c2)CC1 20678110 POHZVSMJBKQIPW-MHZLTWQESA-N 490.003 5.344 0 40 JKAB CC(C)c1n[nH]c(S[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)n1 21158690 BHQXQZVSYPDOSC-INIZCTEOSA-N 454.905 6.072 0 40 JKAB COc1cc(/C=C/C(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc(Cl)c1OC 22080764 IUSZUQRAOZVDRV-CMDGGOBGSA-N 482.945 5.079 0 40 JKAB CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1ccc(F)cc1 22110171 VOWYDRWMUDSHJQ-UHFFFAOYSA-N 484.984 6.122 0 40 JKAB COc1cccc(-c2nn(-c3nc(-c4ccccc4)cs3)c(-c3cccc(OC)c3)c2C)c1 22535618 ZCKYZVWANKWJHK-UHFFFAOYSA-N 453.567 6.655 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3ccc(OC)cc3)c(Cl)c2-c2ccc(OC)cc2)cc1 22571485 AJTSFGXDVDQFRD-UHFFFAOYSA-N 462.933 5.723 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2CN(C)C(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)cc1C 25460498 DLPOAYCLPHECRZ-XMMPIXPASA-N 496.611 5.260 0 40 JKAB Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1cccc(OCc2cn3ccccc3n2)c1 27640648 RYHFBYOPLYLUGH-UHFFFAOYSA-N 492.583 5.459 0 40 JKAB Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1 32609871 HEQFOGQRGRIXDD-UHFFFAOYSA-N 475.492 5.509 0 40 JKAB Cc1nc(CSc2ccccc2C(=O)N2CCC(c3nc4ccccc4s3)CC2)no1 32909339 WMXLSAQJFQHYCG-UHFFFAOYSA-N 450.589 5.300 0 40 JKAB Cc1cccc(CSc2nc3cc(C(=O)NC4CCCC4)ccc3c(=O)n2CCc2ccccc2)c1 33076903 DIUZHWSRCUVJKG-UHFFFAOYSA-N 497.664 5.912 0 40 JKAB Cn1cc(-c2nc(-c3cccc(Br)c3)no2)c(=O)c2cc(F)c(N3CCCCC3)cc21 33255934 NDIBBBLQMCYHFV-UHFFFAOYSA-N 483.341 5.147 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nccn1-c1cccc(C(=O)Nc2ccccc2)c1 33265135 ROLPIEUMLNFRKM-UHFFFAOYSA-N 492.988 5.517 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(C(C)=O)cc3)cc1)=NCC2 33717374 LFORUTRMZOQEKK-UHFFFAOYSA-N 457.530 5.138 0 40 JKAB CCN1/C(=C/C2=C/C(=C/c3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21 34027191 JTVPZRRGCFEMJV-UHFFFAOYSA-N 459.704 7.812 0 40 JKAB Cc1ccc(Cl)cc1-n1c(C)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1C 35177624 AZEDRZACHXPCST-OCSSWDANSA-N 466.972 6.315 0 40 JKAB Cc1ccc2cc3cc(C(=O)O[C@@H](C(=O)NC4CCCC4)c4ccccc4F)sc3nc2c1 35288789 VUMWEOPQXWAGGZ-HSZRJFAPSA-N 462.546 5.854 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(NC[C@H](c4ccco4)N(C)C)ncnc32)cc1 35681705 RUWFLAIMASREMT-XMMPIXPASA-N 467.573 5.794 0 40 JKAB Cc1ccccc1-c1cc2c(SCc3nc(-c4ccc(OC(C)C)cc4)oc3C)nccn2n1 38651817 RWPHBRDCTBXTTH-UHFFFAOYSA-N 470.598 6.748 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1 39765371 CRYBRYUVMPXTGG-UHFFFAOYSA-N 464.934 5.372 0 40 JKAB O=C(c1ccc2ccccc2n1)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 40487507 VSYKJQIOLHKXBN-CLRQINNVSA-N 455.608 6.795 0 40 JKAB CC(C)NC(=O)CSc1ncc(-c2ccc(Br)cc2)n1-c1cccc(C(F)(F)F)c1 44087887 MSJFYVPEKQWMNA-UHFFFAOYSA-N 498.368 5.937 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 44791969 RIWTWSRXQCPZHB-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB Cc1ccc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1C 44792104 DADYSMBWECAQEB-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 44839697 XLNGVFDOXJGFSB-JOCHJYFZSA-N 476.957 5.384 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2c(C)oc3ccc(OC)cc23)cc1 46086811 LBLIMSAVWYAVNK-UHFFFAOYSA-N 470.481 6.009 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)cc1F 57487816 FJOFVKFRVKNWAT-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1ccc(Cl)cc1 57487819 NWIVIWLOPODSBT-UHFFFAOYSA-N 462.383 5.485 0 40 JKAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1ccccc1NC12CC3CC(CC(C3)C1)C2 58152869 ATKBYRSYSUXWTO-CBKZDSQWSA-N 458.606 5.243 0 40 JKAB CCc1ccc(-c2noc(CS[C@@H](C)c3nc4scc(-c5ccco5)c4c(=O)[nH]3)n2)cc1 58670068 NRJJDDTXGVDYAK-ZDUSSCGKSA-N 464.572 5.851 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)ccc3Cl)nc2c1 59294406 HBFDXQRCNMTEEO-UHFFFAOYSA-N 477.004 7.550 0 40 JKAB CCOc1ccc(N(C(=O)Cc2c(F)cccc2Cl)C2CCN(CC(F)(F)F)CC2)cc1 72271959 JRHPMGUCSNBLSZ-UHFFFAOYSA-N 472.910 5.480 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCCC[C@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)o1 89526083 IQRMRIJKUZIIGN-SFTDATJTSA-N 493.608 5.454 0 40 JKAB Cc1cc(-c2c(C)nn(-c3nc(-c4sccc4Cl)cs3)c2O)n(-c2ccccc2)n1 100332228 PHBDAGXJZRTQEA-UHFFFAOYSA-N 453.980 5.886 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]32CCOC(C)(C)C2)c(OC)c1 100747588 KJIFKNUOHPRAEM-YKSBVNFPSA-N 487.394 5.295 0 40 JKAB biogenic Brc1ccc(C2=C[C@@H](c3ccc(OCc4ccccc4)cc3)n3nnnc3N2)cc1 101070141 XMGXGBONPDKMTK-QFIPXVFZSA-N 460.335 5.071 0 40 JKAB Cc1c(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)ccc2c3c(c(=O)oc12)CC[C@H](C)C3 101341816 BHZVQLJALBKZER-YTQUADARSA-N 483.605 5.463 0 40 JKAB O=C1[C@@H](Cc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c2ccccc2N1Cc1ccccc1 101470953 PZKCCNSFZDLRGB-VWLOTQADSA-N 491.978 5.912 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4c(F)cccc4Cl)C3=O)c3ccccc32)cc1 106736315 XWJLCFFFWXCBLB-MXAYSNPKSA-N 490.987 7.027 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118913391 QNCSSTYPDRITJP-UABXWFCMSA-N 491.760 8.648 0 40 JKAB CCC(=O)N1N=C2[C@@H](C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]23C)[C@@H]1c1cccc(F)c1 118916384 FTODTWDQQDCOFV-XOIFUSQVSA-N 450.642 7.134 0 40 JKAB COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](NC(=O)OCc1ccccc1)c1nnc(C)n1-2 198742181 GWCVVMLABUZZCV-DEOSSOPVSA-N 487.947 5.014 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O)N1CCCC1 205875087 UREJWFNRJAPGNE-LFVJCYFKSA-N 472.566 5.078 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1 222692730 BNEJFAJGOQSFMC-HMAPJEAMSA-N 489.424 5.715 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 222748894 FXZZVTPVJVUCJH-RUZDIDTESA-N 485.455 6.411 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c2ccc(Cl)cc2)cc1 222915279 LSOZNQJWKJCRBZ-FQEVSTJZSA-N 497.060 5.600 0 40 JKAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)C(C)C)cc1 223132117 RLLPLSMVVNONER-AREMUKBSSA-N 479.020 5.261 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1 223144720 VSOAORDWIUQZBF-QZTJIDSGSA-N 477.468 5.014 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 223180928 MIFGOAWFIZGHMY-QFIPXVFZSA-N 461.071 5.604 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1C 223361017 XTMBQQYUFSDWGS-RUZDIDTESA-N 479.020 5.112 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 223432201 ZWCLYPJHWYKBOC-RBJSKKJNSA-N 488.697 6.032 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 223577482 URBCWISLBNQGCF-QFIPXVFZSA-N 463.449 5.875 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 223582256 UWMDJXLIAGXODS-NRFANRHFSA-N 499.479 6.088 0 40 JKAB Cc1nc(NC(=S)NCC2(c3ccccc3)CCCCC2)c(Br)cc1Br 223990845 CURQZNODTQOKBB-UHFFFAOYSA-N 497.300 6.104 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)S(C)(=O)=O)cc1 224106370 WXQRNSWOHGXADO-UHFFFAOYSA-N 489.062 5.341 0 40 JKAB COc1cc(NC(=O)c2ccc(OC)c(COc3cc(C)cc(C)c3)c2)c(OC)cc1Cl 224199815 GMJCSHJSSGIRMQ-UHFFFAOYSA-N 455.938 5.814 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)c1 224316415 OLOOWYKSXSWFPW-DQEYMECFSA-N 469.566 5.834 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224387552 SKJDWVFCUDDUDC-SXOMAYOGSA-N 497.620 6.429 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)Nc1ccccc1Sc1ccccc1 224423809 UIWJWOXNUNOCDJ-MOHJPFBDSA-N 454.551 6.149 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)c1 224477130 OEPNSFHLAPBHIF-PKTZIBPZSA-N 475.957 5.870 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccc(-c2ccccc2)cc1 224556494 AFZWMNFEAVQUJY-UHFFFAOYSA-N 481.548 6.355 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 224579419 VHFFTGWDJAPRLJ-VSGBNLITSA-N 476.605 6.211 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 224590262 PBNUESGTOMVBHW-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccccc2Br)S(C)(=O)=O)cc1 224729180 GYEMKCPHVXPSPX-SFHVURJKSA-N 495.483 5.362 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846170 KVGCSFJSAGFZKQ-AREMUKBSSA-N 463.021 5.356 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 224869890 WUXTZJMDRANVGM-JOCHJYFZSA-N 479.448 5.569 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccccc1Sc1ccccc1)S(C)(=O)=O 224875699 IGDVBECJRVEXCQ-OAQYLSRUSA-N 476.708 5.717 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 224904319 UQOMJTGCGKCHQG-KRWDZBQOSA-N 473.400 5.469 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)c1 224917243 WIUUKXKDKAZQFU-JWQCQUIFSA-N 487.556 5.753 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 224928302 YNEFHDVIKINUOL-RUZDIDTESA-N 482.983 5.023 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 225189989 CSONMGITJQXEHA-XMMPIXPASA-N 491.072 5.969 0 40 JKAB CCOC(=O)c1cccc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)c1C 225342188 QONHMFNHYCZNLW-UHFFFAOYSA-N 457.448 5.698 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C 225399763 ZILODSPDLOVRNF-SANMLTNESA-N 493.047 5.584 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 225523303 NJDOZBABHVHYQG-RDPSFJRHSA-N 475.098 6.243 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225546751 OQXXTPRYFVVQMI-BWKNWUBXSA-N 452.639 5.393 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c(C)[nH]1 225699385 MGSRHISBKHFPFX-UIOOFZCWSA-N 469.614 5.181 0 40 JKAB C[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCCCc2ccccc2)n1 225965704 BMRQOYARGRJRRR-HXUWFJFHSA-N 461.635 5.567 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4csc(C)n4)c3)C2)c(C)c1 226049371 AXAUJXCWAGXIES-OAQYLSRUSA-N 483.659 5.083 0 40 JKAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CCCc4ccncc4)CC3)CO[C@H]21 257263212 LOXHDGCLFICTSY-JYFHCDHNSA-N 478.633 5.361 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(F)cc2)cc1 408546060 PYQKFSQUKGFWRR-UHFFFAOYSA-N 484.593 5.490 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCc1ccc(F)cc1 408559090 XLAPUEPVCYQIBK-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)sc2c1CCC2 408573987 GQPDWBQXGFUZOC-UHFFFAOYSA-N 458.004 6.221 0 40 JKAB O=C(NC1CCCCCCC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408592432 KKTUCYIFHMGPHJ-OAQYLSRUSA-N 483.461 5.112 0 40 JKAB CCc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408594332 OMYHZXPWPLYGDF-OAQYLSRUSA-N 477.413 5.084 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)C2CCCCC2)c(C)c1 408607346 KAOKEXFUWNLVOT-QHCPKHFHSA-N 470.679 5.073 0 40 JKAB Cc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)c(C)n1-c1cccnc1 408634847 VOVYMLBKGJEPII-ODLFYWEKSA-N 452.923 5.410 0 40 JKAB CCc1cccc(CC)c1N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408659794 PKSLOVNHJLJRCC-UYTMDOHCSA-N 476.403 5.909 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(OC)cc3)nc2-c2ccc(Br)cc2)cc1 408694356 JLVNEXFDRBSORW-UHFFFAOYSA-N 493.361 5.356 0 40 JKAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408694895 JGURRWVHTJPOPC-NRFANRHFSA-N 479.385 5.590 0 40 JKAB CCOc1c(Cl)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1Br 408770999 BWDCAUSDTZMKLV-ZZODWALSSA-N 467.816 5.663 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(C)c(C)c4)C3=O)o2)cc1 408929340 IXDFYAJGGYWPCJ-LPYMAVHISA-N 490.537 5.025 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1 408978960 BDYZORHBEJAAGR-KDURUIRLSA-N 493.654 5.578 0 40 JKAB CCCN(Cc1ccccc1)C(=S)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 408980682 SGRJHPGBOWSCTR-UHFFFAOYSA-N 468.582 6.759 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2)cc1 408982038 XKBBSFCRYYAZEZ-JOCHJYFZSA-N 477.611 5.167 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409005062 DBLZPTABAXCAJI-HAHDFKILSA-N 497.975 6.346 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 409024547 DICUASMWXFXJIU-STZFKDTASA-N 461.901 5.611 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 409110177 TUJZIMWVUFWYBD-UHFFFAOYSA-N 493.797 6.798 0 40 JKAB Fc1ccc(COc2ccc(Br)cc2CNc2ccc(Oc3ccccc3)cc2)cc1 409110841 HEASYCBCFMSOGC-UHFFFAOYSA-N 478.361 7.572 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCc1ccc(Br)cc1 409122398 XZCIVMQODHVGKP-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(F)cc3)n(-c3cccc(C)c3)c(=O)c2c1C 409137812 YXVSRAJEDWFBCC-UHFFFAOYSA-N 481.618 5.886 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1F 409139428 DLGNJJMRRHWZIC-QHCPKHFHSA-N 469.509 5.359 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1OC 409169794 RMNPGAZFEHNBHD-WBRURWICSA-N 468.575 5.164 0 40 JKAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 409180736 UYJGZDJZRVHORK-UHFFFAOYSA-N 454.617 5.534 0 40 JKAB COc1cc(/C=C2/N=C(c3ccco3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl 409194701 QPUVGIOSILGSLE-CXUHLZMHSA-N 458.253 5.159 0 40 JKAB Cc1ccc(C2=N/C(=C/c3cccc(OCc4ccc(Cl)cc4Cl)c3)C(=O)O2)cc1Cl 409205455 CXMLTBLURHNCEI-LSHDLFTRSA-N 472.755 6.879 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(OCC)c2)C1=O 409213092 SIBASUXXBDGLGY-PXLXIMEGSA-N 469.559 5.044 0 40 JKAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)s1 409215288 WXZPLYCPWGTLEF-VGOFMYFVSA-N 471.785 5.147 0 40 JKAB COC(=O)c1cccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)c1C 409244161 YTLBAJJEOIPLKL-CIAFOILYSA-N 467.930 5.932 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccc(F)cc3)cc2Br)C1=O 409246197 GHCSTURWDZMBIH-RGVLZGJSSA-N 494.382 6.012 0 40 JKAB Cc1cccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccccc2)c1C 409310851 CGANGQKKXLXLTM-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1ccc(C23CCC(CC2)CC3)cc1 409336811 QJFDSYWKJSBTSA-OSNKGAMLSA-N 452.598 6.408 0 40 JKAB COC(=O)COc1cccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccccc2)c1 409345906 LUYYIIRSBMFRHI-GDLZYMKVSA-N 478.548 5.604 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc(Br)c1O 409348824 QJYCYPNHQIQHCY-RQZCQDPDSA-N 496.766 5.126 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1cc2cc(Cl)ccc2o1 409355043 BTOPMCMXPLTSAZ-UHFFFAOYSA-N 495.761 5.514 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2cccc3ccccc23)cc1 409368088 RASQQTVOFPHBDY-NDEPHWFRSA-N 478.548 5.747 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2nc([C@@H]3CCCN3Cc3ccc(Cl)cn3)cs2)cc1 585268772 IBSLJCHLSVQVNY-NRFANRHFSA-N 455.027 6.078 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(-c3ccccc3F)o2)[C@@H](C(C)C)COc2ccccc2C1=O 643567051 NMYMYERIAFMLFV-XMMPIXPASA-N 492.591 5.887 0 40 JKAB CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccc(OC)cc3)C2)CC1 643570860 UIBZZEVRZVJCKB-UHFFFAOYSA-N 464.650 5.321 0 40 JKAB COc1ccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(CC2CC2)CCCCCO3)cc1 643580877 XJSFWOLJVQQBHX-UHFFFAOYSA-N 498.667 5.991 0 40 JKAB COc1ccccc1CCC(=O)N1CCCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643582733 JZMLOKULCNCABH-SQHAQQRYSA-N 478.633 5.103 0 40 JKAB CCN1CCCCCCCN(C(=O)Cc2ccc(F)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583097 GWJAOHSHOSECCN-IAPPQJPRSA-N 494.651 6.013 0 40 JKAB O=C1C[C@@H]2CCN(CCCc3ccccc3)C[C@@H]2CCOc2ccc(-c3cccnc3)cc2N1 1534646444 LXVMHHZHZZQXDA-AHWVRZQESA-N 455.602 5.431 0 40 JKAB COc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2CC(C)C)c(F)cn1 1772572769 FNXMDDKBLZLDDD-NRFANRHFSA-N 479.552 5.432 0 40 JKAB C[C@@H]1CCCCN1C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 827084 AUZRNZBCMBMBMH-SNVBAGLBSA-N 473.318 5.254 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2cccc(C)c2)c1C 871528 FVYSQVKPZHSCKV-UHFFFAOYSA-N 456.951 5.238 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccccc2)cc1 877787 KAZRCRQGADGQLF-UHFFFAOYSA-N 487.629 5.626 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)Nc2ccc(F)cc2)cc1 884158 DXDIOUNJWWEBAI-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccs1 922449 RVLGHFBNLRXHRU-VWLOTQADSA-N 482.671 5.580 0 40 JKAB CC(=O)Nc1sc2c(c1[C@H](c1cccnc1)N1CCC(Cc3ccccc3)CC1)CCCC2 1236033 NLLBKJXMHNGBNF-MHZLTWQESA-N 459.659 6.024 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)Nc5cccc(F)c5)nnc4c23)C1 1339657 ZYFCLERHLUMUIC-GFCCVEGCSA-N 467.595 5.211 0 40 JKAB CC1(C)Cc2ccccc2-c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n21 1368701 OLMFSKUGCYNXKM-UHFFFAOYSA-N 454.599 5.234 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1OCc1ccc(Cl)c(Cl)c1 1383964 AFIGNAQQZCPXBH-BBITVKMKSA-N 450.321 5.317 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc(Cl)c4)c3)nc2c1 1846474 DBLIFUVKEUTEOP-AWEZNQCLSA-N 498.435 7.442 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](CCC)NC(=O)OCc3ccccc3)ccc12 2094036 XQBAXLFHLITCDN-NRFANRHFSA-N 451.519 5.054 0 40 JKAB biogenic COc1cccc(-c2nc(C(=O)NCc3ccc(F)cc3)cc3c2[nH]c2ccccc23)c1OC 2115446 STZZQZBJRAIPKD-UHFFFAOYSA-N 455.489 5.469 0 40 JKAB biogenic CCCc1cc(=O)oc2cc(OCC(=O)c3c(C)n(C)c4ccc(OC)cc34)c(Cl)cc12 2120996 QIXSRGXZCMWXDT-UHFFFAOYSA-N 453.922 5.469 0 40 JKAB biogenic Cc1oc2cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc(Cl)cc1 2266337 UFUUTPLMWAKRBF-CYBMUJFWSA-N 457.910 5.240 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)cc1 2305907 WLIRJCYDTKGQNB-XNTDXEJSSA-N 499.364 7.071 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3 2309132 QSIQZZLFWWMELI-QFIPXVFZSA-N 490.650 5.828 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 2329498 GRWSUTLLNRLXLK-UHFFFAOYSA-N 498.530 5.904 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2cccc(Cl)c2Cl)cc1 2332973 AWFULLSXQUSTSM-UHFFFAOYSA-N 485.367 5.475 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1 2364266 UOUJSMAWCRRGEB-UHFFFAOYSA-N 478.549 5.115 0 40 JKAB COc1ccc([C@H](Nc2ccccc2)[P@@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1 2392315 WHERADOQGLYDQG-MYVCOICNSA-N 478.573 6.825 0 40 JKAB O=C(COc1ccccc1)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@@H](c1ccc(Cl)cc1)N2 2406022 AICXDFSPDMPRRK-VXKWHMMOSA-N 477.927 5.234 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccc(Br)c1 2428688 DSEZVALIPUGBPU-FQEVSTJZSA-N 490.781 5.569 0 40 JKAB COc1ccccc1[C@H]1c2c(oc3ccc(Br)cc3c2=O)C(=O)N1c1nc(C)c(C)s1 2429347 QXZYVSYQQYQDHU-IBGZPJMESA-N 497.370 5.387 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(F)cc4)c3)nc2c1 2594395 RBAAWMXPLRJBEC-CQSZACIVSA-N 481.980 6.928 0 40 JKAB CC[C@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccccc4C)nnc23)cc1 2652180 NHYNCBJGLVBMDF-SFHVURJKSA-N 497.624 5.586 0 40 JKAB COC(=O)c1c(N[C@@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2678294 RBYFMGJTEBIQSP-GOSISDBHSA-N 496.243 5.605 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3cc(C)ccc3C)c2-c2nc3ccccc3s2)C1 2696534 WNIRHQRMSXYOPN-UHFFFAOYSA-N 461.612 5.799 0 40 JKAB Cc1cccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)c(C)c2-c2ccc(Cl)c(Cl)c2)c1 2733414 RMBAAQLTHCVDCT-UHFFFAOYSA-N 476.234 8.496 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3c(C)c(-c4ccccc4)nc4ccccc34)c2C(=O)OC)C1 2737670 VPZSADBNYSOSOI-SFHVURJKSA-N 484.621 6.826 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=N\c1cccc(Cl)c1 2955208 NOQIZTJPRMYASH-GNVQSUKOSA-N 498.366 5.737 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(OC)c(Cl)c4)cc3N2)cc1 3011589 OCGZAVYJRUMVLT-VQIMIIECSA-N 480.874 5.466 0 40 JKAB O=C(Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCC2)c1cccnc1 3100242 HOCVAHFBNSEEDJ-UHFFFAOYSA-N 456.365 5.289 0 40 JKAB C/C=C/C(=O)N1c2ccc([C@]3(C)CC(C)(C)N(C(=O)/C=C/C)c4ccccc43)cc2C(C)=CC1(C)C 3204969 YTVGYYZDIWWMEV-YLPNLISGSA-N 482.668 7.189 0 40 JKAB Cc1ccccc1N(C(=O)c1ccccc1I)c1nc2ccccc2s1 3235296 LERPUNKKKKDNRF-UHFFFAOYSA-N 470.335 6.188 0 40 JKAB COc1ccc(Nc2nc3ccccc3nc2Nc2cc(C)nn2-c2ccccc2)c(OC)c1 3289959 CURPYNACQQHCGR-UHFFFAOYSA-N 452.518 5.628 0 40 JKAB COc1ccc(-n2c(SCc3nc4ccccc4s3)nnc2-c2ccccc2)cc1OC 3292692 ZZUXWJHCQTXIRV-UHFFFAOYSA-N 460.584 5.854 0 40 JKAB O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1c(Cl)cc(Cl)cc1Cl 3294325 BGCGLBYCBCBZIE-UHFFFAOYSA-N 462.760 6.351 0 40 JKAB CCC[C@H](CNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(Cl)cc1Cl 3298282 UYXKCDRZCSZTIA-CQSZACIVSA-N 494.400 5.564 0 40 JKAB Cc1cccc(Oc2ccccc2NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)c1 3336805 JYPQCRGOWLQUDP-SANMLTNESA-N 450.538 6.287 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2Cl)c1 3347215 XQKOQZWNBYLYRO-UHFFFAOYSA-N 495.362 6.661 0 40 JKAB CC(=O)Nc1ccc(SCC(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)cc1 3351514 WDUDDZGXUISMSS-UHFFFAOYSA-N 476.421 5.570 0 40 JKAB O=C(Cc1ccc(Cl)c(Cl)c1)N(c1ccc(SC(F)F)cc1)c1nc2ccccc2s1 3374044 JFJFXVXSEQBCNP-UHFFFAOYSA-N 495.403 7.825 0 40 JKAB CCOC(=O)c1c[nH]c2cc3c(cnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1=O 5386767 ALYUASWBIOCYFM-UHFFFAOYSA-N 499.570 5.895 0 40 JKAB Cc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc(OC(F)(F)F)cc4)c(=O)n2C3)cc1 5414994 UGWIMXRZHWTNTI-PKOBYXMFSA-N 483.490 5.374 0 40 JKAB biogenic,in-vitro COc1cc(C=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(C(C)(C)C)cc1 6023428 VRMQEKREXAIFHC-UHFFFAOYSA-N 496.028 6.563 0 40 JKAB CCCCc1nnc(NC(=O)CCCCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)s1 6143162 VVFDXJJCGHAOBF-SAPNQHFASA-N 493.054 5.770 0 40 JKAB Cc1ccc(CN(C(=O)c2sc3cccc(Cl)c3c2Cl)[C@H]2CCS(=O)(=O)C2)cc1 8385337 UNQRDDLFBBGJMF-HNNXBMFYSA-N 468.427 5.346 0 40 JKAB COc1cc(CNc2ccc(N3CCCCC3)cc2)cc(Cl)c1OCc1ccc(F)cc1 8442394 HHSVKKUQYMXVNZ-UHFFFAOYSA-N 454.973 6.669 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3c(C)cccc3C)CC2=O)cc1 8752361 PDANLFOFFDXZOX-HSZRJFAPSA-N 483.612 6.041 0 40 JKAB COc1ccc(-c2c3c(nc4sc(C(=O)c5ccc(Br)cc5)c(N)c24)CCC3)cc1 8763987 RSPATZDYGBNVEZ-UHFFFAOYSA-N 479.399 6.036 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCn2ccc3ccccc32)cc1 8767838 CINASRVWVCAVRU-XHPQRKPJSA-N 476.580 5.029 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)NCc1ccc(-c2nc3ccccc3o2)cc1 8831961 YZNDBGPIGRHGBP-ZHACJKMWSA-N 453.325 6.140 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)c1Cl 8833382 QKOIKWBVOROFRW-UHFFFAOYSA-N 474.775 6.824 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(OC)c(Br)c3)sc2c1 8903153 HFTJJRJVDMVNRG-UHFFFAOYSA-N 463.353 5.277 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1cccc(N2CCCC2=O)c1 9155142 UBEORKPVUIUSTL-UHFFFAOYSA-N 474.611 5.021 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@]32C(=O)Nc3ccc(C)cc32)cc1 9232904 YMRWRLSBNMCLKW-DHLKQENFSA-N 490.357 5.115 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1 9408969 OJAGWPLIILKPGC-KDYSTLNUSA-N 475.589 5.466 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 9432258 CGJWOXJESDGLEI-RPBOFIJWSA-N 482.609 5.481 0 40 JKAB Cc1cc(C)nc(SCc2ccccc2C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)n1 9460065 FZLBNXZNAJWDPW-HXUWFJFHSA-N 490.654 5.821 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2Cc2ccco2)cc1 9479410 QBRVOQQUVKDFTF-HXUWFJFHSA-N 490.629 6.051 0 40 JKAB COc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1ccccc1F 9493706 BMUDKDNRLRLIDJ-ZRDIBKRKSA-N 472.472 5.269 0 40 JKAB COc1cccc(C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)c1 9591419 SZDNWHJOFVETAD-UHFFFAOYSA-N 450.288 5.687 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c(c(=O)n2-c2cccc(C(F)(F)F)c2)SCC3)c1 9602833 JELVTJSUPQURHV-UHFFFAOYSA-N 491.560 5.247 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Sc1nncn1-c1ccccc1)c1ccccc1 9634682 MUDDDUZHMCZQDV-HXUWFJFHSA-N 488.922 6.412 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)NCc1ccc(C)cc1 9674353 OKFWJNQJJJBICO-ZEQRLZLVSA-N 482.609 5.154 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9726027 XPMZPTXYWLMKNV-GOSISDBHSA-N 493.654 5.070 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nnc(-c2ccc(Cl)cc2)n1CCOC 9958716 MIGJNRPASICQBY-UHFFFAOYSA-N 471.966 5.460 0 40 JKAB O=C(O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)C1C[C@@H]2CCC[C@H](C1)C2=O 9962509 ZSQQYINOECECDF-GDLIHOIBSA-N 493.909 5.977 0 40 JKAB Cc1ccc(C(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(C)cc4)c3c2N)cc1 12250946 ZCTUCYQVDOMCAJ-UHFFFAOYSA-N 469.009 7.714 0 40 JKAB COc1ccc([C@H](CNC(=O)c2sc3ccccc3c2Cl)Cc2ccccc2)cc1OC 12371221 AMXCXIBMLXNKEG-IBGZPJMESA-N 466.002 6.328 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccccc2OC(F)F)c(OC)c1 12555435 YMWNARKCOLRSJC-GBXCKJPGSA-N 452.457 5.548 0 40 JKAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)c3ccc(Cl)cc3)nnc12 12591951 SIKCQTVUTXMZDZ-INIZCTEOSA-N 474.973 5.359 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1cccc(Cl)c1)OCc1ccccc1 12624861 UJBWXCUPBMVEHJ-DEOSSOPVSA-N 490.943 5.085 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3Cl)c2s1 12692129 LGGORXMXTVWCQF-UHFFFAOYSA-N 490.368 5.506 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2c(Cl)cccc2Cl)NC(=O)N1 12693065 AFJARPMWRDZTFC-INIZCTEOSA-N 455.139 5.023 0 40 JKAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2c(C)cccc2C)cc1 12712658 GPFJHWBDTOZVJV-LJAQVGFWSA-N 497.643 5.293 0 40 JKAB CC(=O)c1ccc(NC(=O)CCSc2ncnc3scc(-c4ccc(F)cc4)c23)cc1 12749281 CTHBIPMTKFFTJT-UHFFFAOYSA-N 451.548 5.821 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)NC[C@H](c1cccs1)N1CCCC1 13108305 NQUNCNGDKMNMIC-GOSISDBHSA-N 497.879 5.828 0 40 JKAB C[C@@H]1CCc2[nH]c3ccc(C(=O)NCCNc4ncc(C(F)(F)F)cc4Cl)cc3c2C1 13112175 LLOFPJINKUGHID-GFCCVEGCSA-N 450.892 5.202 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl 13149198 GEYKVPLPJXEJQP-UHFFFAOYSA-N 450.321 6.639 0 40 JKAB Cc1cc2cc(CN(C3CCCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C 13498849 BJWBAXZYXVUCNV-QHCPKHFHSA-N 450.631 5.028 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc(OCC)ccc2[nH]c1=O 13500751 MJBBFFQXXNDKBA-QHCPKHFHSA-N 494.665 5.273 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500916 MEPDZQOAHNLMHL-AREMUKBSSA-N 482.588 5.008 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13501133 HVAKWGMSCMYBTQ-SANMLTNESA-N 484.648 5.352 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2ccccn2)cc1 13502363 SHTGPRZVPIRBSD-MHZLTWQESA-N 471.601 5.313 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COc2ncnc3sccc23)cc1 13524969 LXDIWJPNRIPAPX-RUZDIDTESA-N 494.576 5.610 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)cc2)n1C1CCCC1)Nc1ccc(N2CCOCC2)cc1 13562335 CNNQFDUXOZXRAR-UHFFFAOYSA-N 497.064 5.886 0 40 JKAB Cc1ccc(CCCNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 13672034 RAFTUXMVNXRDNI-UHFFFAOYSA-N 478.658 5.371 0 40 JKAB CCOc1cc2c(cc1CNC(=O)NCc1cn(Cc3ccccc3)nc1-c1ccccc1)O[C@H](C)C2 13988277 BFVPCUUOZBYDAG-OAQYLSRUSA-N 496.611 5.320 0 40 JKAB CC(C)c1ccc2oc(-c3cc(NC(=O)COc4ccccc4Cl)ccc3Cl)nc2c1 14272184 QRBYZXRZCSUFET-UHFFFAOYSA-N 455.341 6.943 0 40 JKAB CC1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2Cl)CC1 14273676 ZPEQWKLRTZROMB-UHFFFAOYSA-N 463.792 7.395 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(I)cc1C 14274333 SYHGWEXPAFIXCD-UHFFFAOYSA-N 495.169 5.042 0 40 JKAB COc1ccc(OCc2oc3ccc(OC)cc3c2C(=O)OCCN(C(C)C)C(C)C)cc1 15307536 MPFYAULOUCWVOK-UHFFFAOYSA-N 455.551 5.305 0 40 JKAB CCCOc1c(Cl)cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc1OCC 16262345 PTXDXPIKEPIOID-HXUWFJFHSA-N 462.377 5.434 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(Cl)cc(NS(=O)(=O)c3ccccc3)cc12 16779614 GIURSDLESCEMBZ-UHFFFAOYSA-N 482.989 5.878 0 40 JKAB COc1cccc(-n2c(SCc3nc(-c4cccc(Cl)c4)no3)nc3ccsc3c2=O)c1 16843008 GQOKKVWXDUJIIJ-UHFFFAOYSA-N 482.974 5.452 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2CC)cc1 16846673 IDLPSFHQJWGBAB-UHFFFAOYSA-N 493.610 5.052 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(F)cc1 17208045 DGZANKJEZGICNP-UHFFFAOYSA-N 496.873 5.986 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1 17297191 TWBBHCONOWRNNA-UHFFFAOYSA-N 498.029 6.445 0 40 JKAB O=C(CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)Nc1ccc(Cl)cc1 18254342 IMEXLDSRRDHKPR-UHFFFAOYSA-N 455.366 6.233 0 40 JKAB CCn1c2ccccc2c2cc(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)ccc21 19890011 OTRRFGHYJJWINI-UHFFFAOYSA-N 483.637 5.474 0 40 JKAB Fc1ccccc1Cc1nnc2sc(-c3cnn(-c4ccccc4)c3-c3ccccc3)nn12 19910104 WHIKLAQASHVRFX-UHFFFAOYSA-N 452.518 5.435 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1ccc(OC)c(COc2ccc(Br)cc2)c1 20112899 XWXIBZTZTSLCSL-RUZDIDTESA-N 493.401 5.762 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(C(C)(C)C)cc1 20167982 VDLQWSWYCJAKST-OVQGTLEDSA-N 483.630 5.883 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)cc3)nc2c1 20353345 OPDMJKFCNZIVMR-MRXNPFEDSA-N 478.017 6.717 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 20491584 XJGSRRPKEIZECK-JOCHJYFZSA-N 472.994 5.554 0 40 JKAB Cc1ccccc1NC(=O)N1CCC2(CC1)N=C(SCc1ccccc1)C(c1ccccc1)=N2 20578462 FPCSMFUVYXABMD-UHFFFAOYSA-N 468.626 6.154 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)COc4c(C)cc(C)cc4Br)cc3n2)cc1 20611257 ZMROSPUVUNZJSR-UHFFFAOYSA-N 493.405 5.688 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3cc(OC)ccc3OC)nnc2c1-c1cccc2ccccc12 20672826 UATADNZLLCNGHC-UHFFFAOYSA-N 467.529 5.085 0 40 JKAB O=C(Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1)c1cccc(F)c1 20859455 FKSSNPZBJBVPDJ-UHFFFAOYSA-N 478.549 5.169 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cccc(OC)c2OC(F)F)c(OC)c1 21360459 DDWHAGUABLFKSQ-JOCHJYFZSA-N 456.445 5.085 0 40 JKAB Cc1ccc(Sc2nc3cc(C)ccc3cc2/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1 21595145 XHYKWOVLCIPPCF-PCLIKHOPSA-N 450.563 6.656 0 40 JKAB O[C@@]1(c2ccc(-c3ccccc3)cc2)CN(c2ccc(Br)cc2)C2=[N+]1CCCCC2 22408058 PZEHJZVKPAILBJ-AREMUKBSSA-N 462.411 5.766 0 40 JKAB CCOC(=O)CSCC(=O)NC[C@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12 22512790 XRQMCRNQXIOWED-QGZVFWFLSA-N 465.402 5.019 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccccc3Br)o2)cc1Cl 22712080 GPOSWCRGKXSGLF-PKNBQFBNSA-N 475.795 6.197 0 40 JKAB COc1cccc(-c2noc(CSc3nc4cc(-c5ccccc5)sc4c(=O)n3C)n2)c1 23127078 QZWHNTWFYAYKAG-UHFFFAOYSA-N 462.556 5.013 0 40 JKAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)c12 24761321 WLLOYBHVBVKOFK-NRFANRHFSA-N 459.477 5.086 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4Cl)c3C)o2)n1 28231350 QWJPVASOOBTNHA-UHFFFAOYSA-N 455.921 5.048 0 40 JKAB CCOc1ccc([C@H](NCC(=O)Nc2cc3c(cc2Cl)OCCCO3)C(C)C)cc1OCC 29150507 ITVGZOWHAOBINY-RUZDIDTESA-N 477.001 5.224 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 30854791 YJWHSYJDPHLIRX-JOCHJYFZSA-N 456.539 5.039 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1 32109677 DUAGKEWXOAQZOH-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(OC)c(OC)c3)c2c1 32985765 MOXNWMAJCANSOR-UHFFFAOYSA-N 486.524 5.113 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1C 33026370 HSJXDSJARLTLQG-UHFFFAOYSA-N 464.978 5.901 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccc(C)cc3)c2)cc1 33037925 YYVKYXUJDRIVFO-UHFFFAOYSA-N 498.608 5.044 0 40 JKAB CCc1ccccc1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccc(C)cc1 33058393 XRCLPQOZMRANNG-UHFFFAOYSA-N 476.623 6.009 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccco4)sc3c2)cc1Cl 33320702 YVBZZYNQEXJNHQ-UHFFFAOYSA-N 487.006 5.904 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2cc(C)cc(C)c2)c1 33718704 RMHZTFXIECHFNE-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB COc1ccccc1NC(=O)c1cc(I)c(OC)c(OCc2ccccc2)c1 33731707 KYAQZKXVLOVQRW-UHFFFAOYSA-N 489.309 5.140 0 40 JKAB COC(=O)[C@H]1[C@H]2C=C[C@@H]([C@H]1C(=O)OC)[C@H]1C3=C(C)[C@@H](c4ccccc4)[C@@H](c4ccccc4)C(C)=C3[C@@H]21 34707476 ZWUYJPKIGUDCJA-DJNWUGIISA-N 480.604 5.841 0 40 JKAB COc1ccc(-c2cc(C(F)F)nc(N3CCN(Cc4cccc(Cl)c4)CC3)n2)cc1OC 36613964 NQZTVHSAYZNQEC-UHFFFAOYSA-N 474.939 5.074 0 40 JKAB O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)C1c2ccccc2Oc2ccccc21 38943539 WMUUUGRQACKSNH-UHFFFAOYSA-N 452.535 5.827 0 40 JKAB Cc1ccc2c(Nc3ccc(Br)c(C)c3)c(C(=O)N3CCCCCC3)cnc2n1 49004704 RDHAJUMFFOPSLW-UHFFFAOYSA-N 453.384 5.769 0 40 JKAB CCOC(=O)c1sc(N2N=C3C(Cc4ccccc4)=CCC[C@H]3[C@H]2c2ccccc2)nc1C 51330496 CYCNITCDIOCQBP-ISKFKSNPSA-N 457.599 6.125 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)c3cccc4ccccc34)cccc2c1Cl 57315666 RURAPACXYFGEJA-UHFFFAOYSA-N 496.057 6.363 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 57523070 CIXABJPXYAOAOD-UHFFFAOYSA-N 450.539 5.062 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3ccc(C)cc3c2-c2ccccc2)C[C@H]1c1ccc2nccnc2c1 58268763 WEDUGLGYADQRIZ-NDEPHWFRSA-N 471.564 6.159 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)Nc1cccc(Cl)c1 59180629 XCSABBVAYODANF-UHFFFAOYSA-N 470.765 6.092 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 67216689 VBQXBDMUGWDDOE-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1 67217659 CBKFWUSSDOQUIX-UHFFFAOYSA-N 477.945 5.418 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1 71849892 RRMNBOCWJCFEAN-UHFFFAOYSA-N 467.572 5.031 0 40 JKAB COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)N[C@H](C)c1cncs1 72319806 ZATITKHAYUKSBY-CQSZACIVSA-N 480.546 5.392 0 40 JKAB Cc1c(Br)c(N)c(Br)c2nc(-c3cccc4c(Cl)cccc34)oc12 73639370 NFYOPWOFZOVIHV-UHFFFAOYSA-N 466.560 6.717 0 40 JKAB O=C(NC(=S)Nc1cc(C(=O)O)c(Cl)cc1Cl)c1ccc(OCc2ccccc2)cc1 85342921 INFNQGKQZBGHTR-UHFFFAOYSA-N 475.353 5.397 0 40 JKAB O=C(c1cccc(Cl)c1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 96398789 AEYGMGPKRPEQOL-QOJQQDFTSA-N 495.837 8.084 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccc(C)cc4)C3=C(O)C2)cc1 100426259 QLCFSNCLZPOPMB-MNNSJKJDSA-N 452.554 6.574 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1 103060755 PPPMMRLXRFQCQC-WTGUMLROSA-N 466.676 6.351 0 40 JKAB COc1cc([C@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc(OC)c1OC 104494739 LWVCZVINEQSUJA-HHHXNRCGSA-N 465.505 6.154 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 214039973 ACPWBHLDXSVDCA-BUVRLJJBSA-N 479.985 6.554 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1 222623745 AHQCIIVCYVCGHR-QHCPKHFHSA-N 499.836 5.031 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 222913938 ISYNEMYODSJRMK-INIZCTEOSA-N 493.412 5.075 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 223129513 BNIITNPEIQXDBB-KRWDZBQOSA-N 481.489 5.601 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 223221721 ZQVJMSFGLTUGJM-HSZRJFAPSA-N 452.639 5.393 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(Cl)cc1 223226347 ZOWUTJRIRCVQQX-RUZDIDTESA-N 481.061 5.517 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 223305562 ZUUSFPVARQHIKF-VWLOTQADSA-N 479.020 5.112 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 223357476 MUYNAKNMWJQNAJ-OAQYLSRUSA-N 451.394 5.014 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 223635019 UJIATWYVHGBPSR-VWLOTQADSA-N 499.438 5.457 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 223831704 KQUHBQZDKGINGY-KRWDZBQOSA-N 479.473 5.703 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223869426 BZHQQHPZPWCZCI-MRXNPFEDSA-N 497.463 5.842 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)cn2)C1 224022963 RCTBACQEENFEMF-RTBURBONSA-N 473.086 5.252 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1cccc(Cl)c1 224147543 PNVHWQMNMQWXIK-UHFFFAOYSA-N 473.956 6.759 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(C(C)C)cc1 224361400 DOHRCSNBAFMELL-SXOMAYOGSA-N 468.626 6.181 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC2CCCC2)cc1OCC 224400035 PGGRFBRFNBCQGD-VWLOTQADSA-N 498.639 5.422 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccncc2)c1C 224557618 DJHTYKDBPLNJEN-CLJLJLNGSA-N 469.614 5.129 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3cc(C)cc(C)c3C)c2)cc1 224615679 QDQYYNPVNFZAFX-UHFFFAOYSA-N 489.612 6.799 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccc(C)c(C)c1 224626922 ZWPCBCUGKBXXPK-UHFFFAOYSA-N 465.593 6.801 0 40 JKAB CCOCc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1OCC 224698846 PLSDUDQDSBLLTC-UHFFFAOYSA-N 458.602 5.169 0 40 JKAB C[C@@H](CNC(=O)c1ccc(CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1)c1ccccc1 224716538 UZNYTBULNQJLHG-SFHVURJKSA-N 490.547 5.205 0 40 JKAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccc(C)cc2)cc1 224722086 CXPXKSBAIWDPGI-UIOOFZCWSA-N 454.599 6.181 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 224809667 BHEXOOPBMSSUMI-QGZVFWFLSA-N 469.022 5.392 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224840926 VECQHFQTRPIOFS-GDLZYMKVSA-N 484.640 5.381 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225052260 OSZHBYDDANQBIB-SXOMAYOGSA-N 483.641 5.356 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)Cc1c(F)cccc1Cl 225066622 LXUMRYZJUOZUDD-XMMPIXPASA-N 459.005 5.586 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 225100345 WLPQNBXSXCPHRP-VWLOTQADSA-N 487.109 6.138 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225224058 LCURQZJHFLVFOD-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 225340422 BLOSCRHYUNCQIT-GVXSCFBNSA-N 462.619 5.026 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225454025 YBXLEARIACEEOB-QZTJIDSGSA-N 481.489 5.601 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 225659501 UZHUIJHWSUSGAW-INIZCTEOSA-N 485.452 5.555 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)s1 225698323 WALANRTXQFPLFY-LOSJGSFVSA-N 472.639 5.606 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 225755522 MOKMJPYMJAZBMZ-LJAQVGFWSA-N 486.656 5.403 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2ccccc2)c1 225937057 BFMZIDVIJYMGKB-UHFFFAOYSA-N 450.604 5.256 0 40 JKAB Cc1ncsc1-c1ccc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(Cl)cc3)o2)cn1 257223438 DXJAGGJWZILDSU-OAQYLSRUSA-N 464.978 5.723 0 40 JKAB CCOc1ccccc1-c1cc(-c2c(C)cc(C(C)C)cc2OCC(=O)O)nn1CCc1ccccc1 257239363 HOYVIOMRORHUCR-UHFFFAOYSA-N 498.623 6.754 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccccc3Sc3ccc(Cl)cc3)N21 260786342 WIIIESKIPIYIID-ZQMYSKGWSA-N 452.048 6.866 0 40 JKAB COc1cc(C(=O)Nc2cccc(I)c2)ccc1OCc1ccc(C)cc1 408551358 CHJLMQPVZSVYKJ-UHFFFAOYSA-N 473.310 5.440 0 40 JKAB O=C1CS[C@@H](c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)N1c1ccc(Cl)cc1 408557472 OCALAPPFBXSSJY-QFIPXVFZSA-N 464.801 7.004 0 40 JKAB Cc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(F)cc2)cc1 408583158 ZDEZOUIIHCATKF-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB COc1ccc(/C=C(/Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)cc1Cl 408633081 LIZSMRQJHVSHCT-LZYBPNLTSA-N 453.303 5.278 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)cc1 408638834 TVOLTDMPYHRLBT-HSZRJFAPSA-N 479.532 5.720 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc(C)c3C)cc2)c1 408661077 AXTPNWCFWPABFR-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1C 408662612 FUTXMAJZCKWKJE-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O 408816152 XWLRQZLSHXMAQW-NDDKWJIQSA-N 487.601 6.699 0 40 JKAB Cc1ccc(COc2ccccc2/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 408929085 GVZLOCISMCJULV-HYARGMPZSA-N 477.358 5.429 0 40 JKAB Cc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 408933495 AIZXLXDITQPLAB-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O 409016525 DBPRIZWLSWSLCY-MDBUFAAASA-N 480.369 5.560 0 40 JKAB Cc1ccccc1NCc1cc(Cl)cc(Cl)c1OCc1ccc(Br)cc1 409118417 QICVKILFBOPHPJ-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21)N1CCCCC1 409124219 ACCCQQSAOHDLMW-UCQKPKSFSA-N 494.016 5.544 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409262391 IHXBGPJFHDDWCV-UHFFFAOYSA-N 452.982 6.239 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2c(C)cc(C)cc2C)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 409337884 YRTZZNPSPCTBFV-XMMPIXPASA-N 498.645 5.408 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cc(C)ccc1OC 409387352 ARRCTSLVAROAFP-UHFFFAOYSA-N 480.630 5.271 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(C)ccc1C)c1cc(C)cc(C)c1 409388418 GLEYCLRQHDPYOS-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB CCCc1cnc(Nc2cc(C)nc(C3CCN(CC(=O)Nc4c(F)cccc4F)CC3)n2)s1 585263593 QZHIZLVWOHTVCX-UHFFFAOYSA-N 486.592 5.034 0 40 JKAB C[C@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 585266354 RNNBMDMACCFQAP-MHZLTWQESA-N 481.951 5.185 0 40 JKAB CC(C)CCN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(C(C)C)cc1)O2 585266468 CVUZDZKDYKDROF-MUUNZHRXSA-N 451.607 5.709 0 40 JKAB CCCc1ccc(C[C@]2(C)CCc3cc(C(=O)N(CC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1 585266947 CXBQWZYSTWICJE-PMERELPUSA-N 489.587 5.832 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC[C@H](Cc4ccnc5ccccc45)C3)c2C)cc1 585293915 BQGXCPSBSAOLIJ-JOCHJYFZSA-N 450.582 6.314 0 40 JKAB CCN1CCCCCCN(C(=O)c2cscn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643582898 FQMPYDYGZNAGDY-QHCPKHFHSA-N 491.657 5.312 0 40 JKAB Brc1ccsc1-c1cc2sc(-c3sccc3Br)cc2s1 1776011093 ZZSFLBPACKOHKP-UHFFFAOYSA-N 462.278 7.945 0 40 JKAB Cc1nc(C[C@H]2CCCN(C(=O)c3cccc(F)c3Cl)C2)cc(Nc2ncc(C)s2)n1 2037836203 RYORTUHKIJMRNT-OAHLLOKOSA-N 459.978 5.181 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc(C(=O)Nc2cc(C)ccc2C)c1C 868921 AQXHAQSNRLBKKF-UHFFFAOYSA-N 491.396 6.271 0 40 JKAB COc1ccc(OC)c(-c2csc(N(CCc3ccccc3)C(=O)c3ccc(F)cc3)n2)c1 881047 GVRZFURMOPQWPC-UHFFFAOYSA-N 462.546 5.856 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@@H](C)c3ccccc3)cc2c1 931529 SBZFRQVVWYVLCM-FQEVSTJZSA-N 499.636 5.512 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3Br)nnc2-c2ccccc2)cc1 976965 VMDXCQCUKDDCNO-UHFFFAOYSA-N 495.402 5.436 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 1331746 XYTMSGFJAMXUBW-AREMUKBSSA-N 476.548 5.660 0 40 JKAB COc1ccc(-c2nsc3c(SCC(=O)Nc4cc(Cl)ccc4OC)ncnc23)cc1 1358662 TWVXUOJJVPKFIC-UHFFFAOYSA-N 472.979 5.155 0 40 JKAB COc1ccc(C)cc1N(C(=O)Cc1ccsc1)[C@H](C(=O)NC1CCCCC1)c1ccccc1 1364941 YKOKWEYWCOEFPG-MHZLTWQESA-N 476.642 5.831 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1)C1(C(=O)Nc2ccc3c(c2)OCO3)CCCC1 1416765 AKAWDGBVZPYCLP-UHFFFAOYSA-N 470.569 5.247 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 1517033 PWHLKSMUZNUEEB-UHFFFAOYSA-N 469.225 6.113 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1 1862376 PSZJDBFSVHKJEA-UHFFFAOYSA-N 465.541 5.611 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)c(OC)c1 2261796 FVUDWFODZZVDSN-UHFFFAOYSA-N 473.920 5.079 0 40 JKAB COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1COc1ccc(F)cc1 2287583 QYVUNKLCOHFUCM-HHHXNRCGSA-N 454.501 6.184 0 40 JKAB Nc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1-c1cccc(Br)c1 2337212 ZYGHYOZJTJWGRG-UHFFFAOYSA-N 473.330 5.275 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)c1ccc2ccccc2c1 2337670 OTBKDOZFBSAGGY-UHFFFAOYSA-N 480.570 6.225 0 40 JKAB CCOc1ccc(-c2nnc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ccccc23)cc1 2376283 GFJSZRWEHFHZAD-UHFFFAOYSA-N 452.558 6.065 0 40 JKAB COc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCC(C)CC2)cc1OC 2546474 JEUHAKWBUWNNHN-SANMLTNESA-N 478.658 6.456 0 40 JKAB Cn1c(S[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)nnc1-c1ccccc1 2619029 SOQVMYZRWSWXFR-FQEVSTJZSA-N 468.504 5.973 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1 2633182 FXJYPFSWBZYZML-HNNXBMFYSA-N 492.988 5.117 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CCCCCC2 2745434 QDLGKUQBCHUSRW-ZDUSSCGKSA-N 470.418 6.297 0 40 JKAB CCCOc1ccccc1[C@@H]1Nc2ccc(Br)cc2C(=O)N1c1cccc(F)c1 2746715 JYGHJQWPYCSJGK-JOCHJYFZSA-N 455.327 6.148 0 40 JKAB CCCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CCCC2 2752216 QYMFYISENDEYFC-UHFFFAOYSA-N 470.418 6.298 0 40 JKAB O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 3010911 HAIYSPMYTDHSLH-OAHLLOKOSA-N 485.651 5.335 0 40 JKAB O=P1(Nc2ccc(OC(F)(F)F)cc2)C=C(c2ccccc2)SC(c2ccccc2)=C1 3178193 JIIHBCMXXRXSTA-UHFFFAOYSA-N 459.429 8.019 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1 3216500 VNCSFAHXEWIPOZ-UHFFFAOYSA-N 453.623 6.383 0 40 JKAB COc1ccc2nc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)sc2c1 3254805 WWDBKEMODIEGAT-NTEUORMPSA-N 486.984 6.463 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)Nc1ccccc1Cl 3286341 GINAFWCXSCVFMZ-UHFFFAOYSA-N 469.397 6.031 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2nc3sc4c(c3c(=O)n2C)CCCC4)c2ccccc2)c1 3302856 CYPUXIJUOJXCKF-JOCHJYFZSA-N 491.638 5.355 0 40 JKAB Fc1ccc(CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)c(Cl)c1 3316966 PUIIFSCGYQIYLF-UHFFFAOYSA-N 450.888 7.188 0 40 JKAB CCOC(=O)Cc1csc(SCc2csc(-c3cc(Br)ccc3OC)n2)n1 3324500 OKJFRRULGZMZQB-UHFFFAOYSA-N 485.450 5.436 0 40 JKAB CCc1ccc2nc(NC(=O)c3ccc(OS(=O)(=O)c4cc(C)ccc4C)cc3)sc2c1 3324889 AZYDSXNVURUBLB-UHFFFAOYSA-N 466.584 5.496 0 40 JKAB CCCn1c(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nc2ccccc2c1=O 3331745 RLTFBLOCHUJTPY-VWLOTQADSA-N 453.567 6.004 0 40 JKAB CCn1nc(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c2ccccc2c1=O 3360319 KVUNBJRZXDRKNZ-JOCHJYFZSA-N 496.350 5.260 0 40 JKAB CCOc1cc(/C=C/C(=O)OCC(=O)c2ccccc2)ccc1OCc1ccc(C(C)(C)C)cc1 3425144 YNUBNORIEVGEER-NBVRZTHBSA-N 472.581 6.401 0 40 JKAB CCOC(=O)C[C@@H](NC(=O)CCc1cn(Cc2ccccc2)c2ccccc12)c1ccc(C)cc1 3627335 WQTWOWCMCPEDPY-HHHXNRCGSA-N 468.597 5.741 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)N[C@H](C)c3ccccc3)cc2c1 6197801 JVJIXFCKXNHYFN-HXUWFJFHSA-N 485.653 5.737 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C2=O)cc1 8400476 QOLBAFMDSYJCPQ-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB COc1ccccc1[C@@H]1CC(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)=NN1C(C)=O 8432356 DSYUCLMTLMVNFF-VWLOTQADSA-N 469.972 6.570 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 8614002 RWECBNDCPKVZMZ-UHFFFAOYSA-N 454.979 5.215 0 40 JKAB aggregator O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 8721837 MKDJAQIUTBEBFQ-UHFFFAOYSA-N 499.419 5.976 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NN1CCCC[C@@H]1c1cccnc1 8740502 UGNZATKVSVPLRD-GAHOAXJASA-N 497.724 6.073 0 40 JKAB biogenic COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)c1 8758601 SAFZDGBXVWXBOF-FQEVSTJZSA-N 471.557 5.043 0 40 JKAB FC(F)(F)c1cccc(COc2cccc3ccc(N4CCC(Cc5ccccc5)CC4)nc23)c1 8769515 TYERLGPVRLUFBU-UHFFFAOYSA-N 476.542 7.292 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810538 QLAXONIDFLLPNQ-UHFFFAOYSA-N 487.767 6.147 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2cc(C)cc(C)c2)cc1 8829281 ZVRBPQRCSFBOSR-SANMLTNESA-N 460.574 5.660 0 40 JKAB COc1ccc(Br)cc1[C@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1 8834469 MBGIOMJWXMWERG-JOCHJYFZSA-N 490.444 5.561 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3c(C)[nH]c4ccccc34)[C@@H](c3ccc(F)cc3)C2)cc1 8922803 OWPBTSFHLNARSW-RUZDIDTESA-N 473.573 6.094 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1 8923126 WGXGMUHKXAAJEQ-SANMLTNESA-N 497.620 6.316 0 40 JKAB O=C(Nc1c(C(=O)Nc2cccc(Cl)c2)oc2ccccc12)c1cc(=O)c2ccccc2o1 8994596 COEWJOJGEZTBHE-UHFFFAOYSA-N 458.857 5.697 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@H]2c2ccc(C)cc2)cc1OC 9243094 CWPFPPOFLYGSRT-MUUNZHRXSA-N 497.595 5.513 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2-c2ccc(Cl)cc2)c1 9308990 VQTOLYIMJFBSKN-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 9309158 PQEZXKHSPKOKNL-UHFFFAOYSA-N 464.934 5.047 0 40 JKAB C[C@@H](NC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1 9338102 NYABHUXNJGZDIP-LJQANCHMSA-N 450.546 5.318 0 40 JKAB COc1cc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc(OC)c1OC 9345302 AWVQYEIOXUAAEM-AFMDSPMNSA-N 494.931 5.337 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1 9346325 AFRPCAIFVDJDSR-RPBOFIJWSA-N 456.546 5.660 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 9403074 TVBRGUHPCQRMTL-HSZRJFAPSA-N 481.474 5.551 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)cc2)C1 9404692 UIYRBTIXMXOAFO-OALUTQOASA-N 488.613 5.149 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccccc3)C2)cc1 9432259 CGJWOXJESDGLEI-LOSJGSFVSA-N 482.609 5.481 0 40 JKAB Cc1cc(N2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)no1 9448422 GWAWYLUSFDHDIJ-QFIPXVFZSA-N 462.933 6.099 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@H]1c1ccc(C)cc1 9461746 HCTXSTUVPAZHPI-RPWUZVMVSA-N 456.546 6.007 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc(F)cc1Cl 9503041 JIIHDSSNSPPSIJ-UHFFFAOYSA-N 471.916 5.107 0 40 JKAB Cc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)n2)cc1 9548705 URWRHVXOPRUIBK-LBPRGKRZSA-N 457.531 5.301 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)c2ccccc2Cl)nnc1-c1ccncc1 9562780 XCDJMANNHAYOIM-UHFFFAOYSA-N 455.370 5.920 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)cc1OC 9619277 OFYLDWZTZVXXCX-SFHVURJKSA-N 479.583 5.377 0 40 JKAB CC(C)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)sc2c1 9832428 XLMMLQBXSMDFBT-IAGOWNOFSA-N 471.648 5.339 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccccc3SCC(=O)Nc3ccc4c(c3)OCO4)cc2s1 9885380 NKFVLHKPHRZJFR-UHFFFAOYSA-N 477.567 5.317 0 40 JKAB O=C(c1ccco1)n1nc(NCc2cccc3ccccc23)nc1NCc1cccc2ccccc12 9948725 GRAHWYJMEUORHQ-UHFFFAOYSA-N 473.536 6.090 0 40 JKAB CC(=O)Nc1ccc(SCC(=O)N(C)Cc2ccc(OCc3ccc(Cl)cc3)cc2)cc1 9988430 FBOHVUKXKGEROR-UHFFFAOYSA-N 469.006 5.628 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c(Cl)c(C)c2cc1Cl 11865678 DTRBKPFWGSQAJC-QGHHPUGFSA-N 458.338 5.253 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2nn(-c3ccc(C)c(C)c3)nc2c1 12285104 YWZLCKPQJINALV-VZUCSPMQSA-N 477.362 5.460 0 40 JKAB COc1ccc(CN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 12478424 XUMNZJLKQHOMIL-SANMLTNESA-N 460.574 5.429 0 40 JKAB O=C(CSCc1nc2ccc(Cl)cc2n1CCO)Nc1ccccc1Oc1ccccc1 12506380 LQRIFKXKYCQEDW-UHFFFAOYSA-N 467.978 5.346 0 40 JKAB Cc1cc(C)c(C(=O)OCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)c(C)c1 12530804 SSDSIOGOVWBRHV-NDEPHWFRSA-N 476.576 6.300 0 40 JKAB O=C(CSc1nnc(-c2cccs2)o1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 12541548 PMNJPJAVBFFZKK-INIZCTEOSA-N 470.963 5.515 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)N(Cc1ccco1)C1=CCCCC1 12568156 RTWGLSYTHOLUAD-UHFFFAOYSA-N 470.594 7.180 0 40 JKAB Cc1cc(C(=O)COC(=O)CCC(=O)c2ccc(Cl)s2)c(C)n1CCc1ccc(F)cc1 12785210 MYCIORPKRHJIJY-UHFFFAOYSA-N 475.969 5.591 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2C)cc1OC 13026452 VCTMNWPCZBXMJI-RUZDIDTESA-N 462.546 5.052 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCc2nc(-c3ccccc3C)no2)cc1 13039551 MYMQYSQNLSERRS-UHFFFAOYSA-N 473.554 5.441 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)NC1CCCCC1 13121341 XJNNNZISWRCBCT-UHFFFAOYSA-N 466.010 5.610 0 40 JKAB CCc1sc(NC(=O)c2cc3cccc(OC)c3o/c2=N\c2ccc(C)cc2)nc1-c1ccccc1 13425280 JTWQRCYTQYWJRU-HYOGKJQXSA-N 495.604 6.920 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1 13497348 LKUWYRHSHRLYEW-XMMPIXPASA-N 466.603 5.491 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccccc2C)cc1 13497444 XYIXGIKAAVOXDF-SANMLTNESA-N 476.642 5.898 0 40 JKAB CCOc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13498194 VPTDFBSSEVADRE-SANMLTNESA-N 480.605 5.662 0 40 JKAB Cc1cc2cc(CN(C3CCCC3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2cc1C 13498913 NEBDXMQRIORMEZ-MHZLTWQESA-N 484.648 5.322 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499612 XCHCDOYVDARMFZ-SANMLTNESA-N 488.636 5.449 0 40 JKAB COc1ccc(CCN(Cc2cc3cc(C)cc(C)c3nc2Cl)C(=O)c2ccc(OC)cc2)cc1 13562005 SCJCRVFAMZTWIO-UHFFFAOYSA-N 489.015 6.407 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)N3CCCCC3)cc2c1 13584446 BNICCCUUWFASAQ-UHFFFAOYSA-N 463.024 5.147 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)c(Br)c1 13683881 MGCSEJZHYMQFDW-UHFFFAOYSA-N 481.390 5.520 0 40 JKAB CC[C@H](C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 13936092 BPRBWEUCLNSYNU-INIZCTEOSA-N 474.051 6.463 0 40 JKAB CCCCOCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)n(C)c2ccccc12 13943812 JXUGNLLPILBRHS-PMERELPUSA-N 466.625 6.906 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(I)cc1 14154064 AOVYVWCKIPYGCT-UHFFFAOYSA-N 466.171 5.261 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2Cl)c1 14154859 SZASNFPCQAODHB-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc2C)cc1C 14155135 QKWDUUHDGGXBFZ-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)o1 14201411 HZWFUBKLVFWCNM-HZPDHXFCSA-N 498.605 5.457 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc2c(Cl)cccc12 14274658 IJGPCJAJJZHUQO-UHFFFAOYSA-N 476.829 6.658 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)c1 14275424 HACTWYCVKLZAAV-UHFFFAOYSA-N 479.005 6.189 0 40 JKAB Cc1ccc(C(=O)[C@H](C)[C@H]2c3cc(Br)ccc3OC(=O)[C@@H]2C(=O)c2ccccc2)cc1 15306247 WFAVJZATFYOORT-XARZLDAJSA-N 477.354 5.778 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1cccs1 15947637 PUOXRPDYWJZYBJ-MPBGBICISA-N 454.573 5.591 0 40 JKAB CCc1nnc(N2C(=N)S/C(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)C2=O)s1 16162596 DCAKGKDNLQGWDA-GMFWLFBISA-N 491.425 6.042 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1Cl)c1ccccc1 16476823 VIEPSKCVXIXHMF-UHFFFAOYSA-N 451.309 6.758 0 40 JKAB CCOc1cc(CNCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 16688449 ULRYKEZATNUZFP-UHFFFAOYSA-N 460.799 6.370 0 40 JKAB CCOc1cc(CNCCCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl 16688544 NWHOPYSNLJUZFG-UHFFFAOYSA-N 490.269 5.775 0 40 JKAB COc1ccc(Cl)cc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccc(Cl)cc1 16955235 VSANDMQQEZQOEQ-UHFFFAOYSA-N 460.365 5.559 0 40 JKAB CCOc1cc(C(=O)Nc2nn(CC(C)C)c3nc4cc(C)ccc4cc23)cc(OCC)c1OCC 16956578 YWFIIXROAAZJPL-UHFFFAOYSA-N 490.604 5.997 0 40 JKAB Cc1cc(NC(=O)c2ccccc2C(F)(F)F)n(-c2ncnc3c2cnn3-c2ccc(Cl)cc2)n1 17011798 RLNJGMVSGCEKQV-UHFFFAOYSA-N 497.868 5.234 0 40 JKAB CCc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 18118240 RSYSVVPXMQQROL-VABKMULXSA-N 467.352 5.607 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)s2)cc1 18191293 HXQSKOGFIDAMGR-UHFFFAOYSA-N 468.387 5.357 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc2-c2cccs2)cc1 19824748 DSAQNEWFVGBVMS-UHFFFAOYSA-N 499.459 6.106 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2cccc(C)c2)cc1 19856684 FDLCKJXPVCRGDC-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc(OC)cc1 19931456 VDEAODAYYAYNQC-SQHAQQRYSA-N 495.044 6.004 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2cc(Cl)ccc2C)N(C)S(=O)(=O)c2ccccc2)cc1 19935969 BDBDINWQUXUGJZ-HSZRJFAPSA-N 472.994 5.048 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 20233696 LBYWELUMLYHQMK-UHFFFAOYSA-N 483.033 5.017 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4OC)cc3)nc2c1 20342435 JNZCJJZLEVTLGY-AWEZNQCLSA-N 469.368 7.576 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2Cl)CC1 21123883 UVJBOMOYNCRSIO-UHFFFAOYSA-N 456.030 5.585 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C)c(Cl)c2)cc1 22278054 PAXGPDWXJCWKMF-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2ccc(C)cc2C)cc1 22317469 FHZRLTITJNWIKD-QHCPKHFHSA-N 464.631 5.301 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3n2)cc1 22713341 WPFMEYDWKIGARL-UHFFFAOYSA-N 477.008 6.359 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)Cc4ccccc4)cc3n2)cc1 22714200 DTGQOPSSZDNWHJ-UHFFFAOYSA-N 478.021 5.472 0 40 JKAB O=C(COc1cccc2ccc(N3CCN(c4ccccc4)CC3)nc12)Nc1ccc(Cl)cc1 22714980 ANEHXMJRSCUXEE-UHFFFAOYSA-N 472.976 5.232 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(Cl)c(-c4nc5ncccc5o4)c3)o2)cc1Cl 22748296 MYEPPVASKQNYDG-DHZHZOJOSA-N 490.346 7.417 0 40 JKAB CN(Cc1ccc(Cl)nc1)C(=O)Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 23891435 CWADRNOQDCIEFT-UHFFFAOYSA-N 498.819 5.044 0 40 JKAB CCOc1ccc(OCCC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)cc1 24772437 RSRROXALFVQWNH-UHFFFAOYSA-N 490.478 5.134 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc[nH]3)nc3sc4c(c3c2=O)CCCC4)cc1Cl 25387931 DIFWMKPWXHBTSW-UHFFFAOYSA-N 470.019 5.591 0 40 JKAB O=C(Cc1csc(-c2cccc(Br)c2)n1)N(Cc1ccco1)Cc1ccco1 30470968 QIFRPPOWTHQTQX-UHFFFAOYSA-N 457.349 5.530 0 40 JKAB COc1ccc(Cn2c([C@@H]3CC(=O)N(c4cc(Cl)ccc4OC)C3)nc3ccccc32)cc1 31903693 HMHDRIHEKFBYSX-GOSISDBHSA-N 461.949 5.276 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1cc(Br)c(O)c(Br)c1 32116409 BFRFKTURHZRTMX-UHFFFAOYSA-N 451.114 5.331 0 40 JKAB Cc1sc2nc(CN3CCOCC3)nc(NC[C@H](C)c3nc4ccccc4n3C(F)F)c2c1C 32869686 GSEIJCRVHXRELJ-AWEZNQCLSA-N 486.592 5.101 0 40 JKAB Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)N[C@H](C)c1ccc(NC(=O)C2CC2)cc1 32936145 LLMLDCWIEHNACS-OAHLLOKOSA-N 482.005 5.802 0 40 JKAB C[C@H](OC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H](C)C(=O)c2ccccc2)n1)C(=O)c1ccccc1 32936497 XNGXWTSVRJXXJY-OALUTQOASA-N 486.955 6.076 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Sc2cc(C)c3cc(S(=O)(=O)N4CCCC4)ccc3n2)c(C)c1 33087621 XVTPMOMLMUKFNL-IBGZPJMESA-N 483.659 5.064 0 40 JKAB COc1cccc(NC(=O)c2cc(I)c(OC)c(OCc3ccccc3)c2)c1 33445972 WAEBUOCVZYWMJB-UHFFFAOYSA-N 489.309 5.140 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(C)cc2C)cc(Br)c1OCc1ccc(C)cc1 33875565 BPJNMFUABJHCGM-UHFFFAOYSA-N 468.391 6.604 0 40 JKAB O=C(O)CCCCCCCCCCN1C(=O)/C(=C/c2ccc(Br)o2)SC1=S 35040134 VNONQJLHDCIOLB-SQFISAMPSA-N 474.442 5.839 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C/c1ccc(OCc2ccccc2Cl)cc1 35645176 VPUPZZHTHXLYDC-FYJGNVAPSA-N 455.366 6.464 0 40 JKAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 38772270 PCMHSZLGVRYQBN-QFIPXVFZSA-N 458.967 5.245 0 40 JKAB CSc1cccc(N2C[C@@H](C(=O)N(Cc3ccccc3)c3nc4c(C)cccc4s3)CC2=O)c1 40160250 XPWBZZVDKHHBEH-FQEVSTJZSA-N 487.650 5.913 0 40 JKAB CCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)[C@@H](CC)Oc3ccccc3)nc2s1 41085591 RCDBZRHVGARQFQ-HXUWFJFHSA-N 494.642 5.192 0 40 JKAB CN(C)[C@@H](CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1)c1ccco1 41098016 OQOAWOZDYJYZPC-QFIPXVFZSA-N 457.965 6.049 0 40 JKAB O=S(=O)(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(Oc2ccccc2)cc1 44880529 AMPYBMLSVAMLKH-UHFFFAOYSA-N 451.931 6.725 0 40 JKAB Cc1cc(C(=O)N[C@H](c2ccccc2)c2ccccc2C)ccc1NS(=O)(=O)c1ccccc1 44900674 XJUCAILAGKVINF-HHHXNRCGSA-N 470.594 5.624 0 40 JKAB COc1ccc(-c2cc3ncnc(N4CCN(Cc5cccc6cccnc56)CC4)c3s2)cc1 57373741 XINHEHOIVMLEPG-UHFFFAOYSA-N 467.598 5.237 0 40 JKAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2ccccc2)c1)c1ccc(Cl)cc1 57486256 PWEANKWTFOYXHQ-UHFFFAOYSA-N 461.974 5.431 0 40 JKAB O=C(NC1CCN(CC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1)c1cccc(F)c1 57681251 OFSCRVTZCCRVKX-UHFFFAOYSA-N 496.007 5.503 0 40 JKAB Cc1cccc(C(=O)N2CCCC2)c1NC(=O)N[C@H](c1ccccc1)c1nc2ccccc2n1C 58310003 BSZCIQVHXAAXCK-RUZDIDTESA-N 467.573 5.029 0 40 JKAB CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)C(=O)c2c(C)nn(C)c2C)cc1 58574620 CEYWJOOTJRVTII-UHFFFAOYSA-N 461.440 5.068 0 40 JKAB CC(C)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 58865193 VSBFZCVMAYMRAN-RYOBIWAXSA-N 462.618 5.442 0 40 JKAB O=C(c1ccccc1O)N1[C@@H](c2ccccc2)c2ccc3cccnc3c2O[C@@H]1c1ccccc1 59382528 VUMPVVNIYMXIOY-BHBYDHKZSA-N 458.517 6.263 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1Br 59418731 FODVPOQWJNVUQD-YQORSWRPSA-N 464.746 5.196 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(F)c(Cl)c1 59432471 MDAISVRZMSWSQZ-UHFFFAOYSA-N 450.926 5.729 0 40 JKAB COc1ccc(Cl)c2sc(Nc3nc4ccc5nc(SC)sc5c4s3)nc12 62007433 GKKWODOUDDCIOF-UHFFFAOYSA-N 451.023 6.643 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCCC3)c(S(=O)(=O)Nc3ccccc3Cl)c2)s1 62552246 XDMYUHKSSVTTTO-UHFFFAOYSA-N 476.023 5.363 0 40 JKAB COc1cccc(Cn2c(SCc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 67258802 ZYZRTQAPTUMZOP-UHFFFAOYSA-N 456.489 5.765 0 40 JKAB CN(CCCCNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)c1ccccc1 68754205 NXDVDNAPBQQGHW-UHFFFAOYSA-N 484.444 5.556 0 40 JKAB C[C@H](CCC(=O)Nc1ccccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 70666173 QTGAAWJSYNHUJZ-DVJLPHKYSA-N 468.682 5.427 0 40 JKAB biogenic O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1ccc(-c2ccc(Br)cc2)o1 72229914 XVXZLHYLFWOSRF-HSZRJFAPSA-N 482.761 6.697 0 40 JKAB CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@H](O[C@H]2CCCCO2)C[C@@H]2OC(=O)C[C@@H]21)O[C@H]1CCCCO1 82048890 SPXMZDMVHVZZPR-OHLYBXIPSA-N 464.643 5.534 0 40 JKAB Cc1cccc(N2C(=O)/C(=C/c3ccc(OCc4cscn4)cc3)c3ccccc3C2=O)c1 96991224 NQEIZXIQMKPPRZ-AFUMVMLFSA-N 452.535 5.758 0 40 JKAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 101127261 OTRMFXSWOBENJI-FKBYEOEOSA-N 486.877 5.718 0 40 JKAB O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 102649017 AQPAZHNEHYWLPH-QJCWEMJFSA-N 461.517 5.130 0 40 JKAB COc1cc(OC)c([C@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1OC 102661772 MSDUTLBKUOSLEA-QHCPKHFHSA-N 478.574 5.268 0 40 JKAB CC(C)(C)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CCC3)cc1 103140539 NETLNVHZAIBZBK-ZZEZOPTASA-N 494.591 6.798 0 40 JKAB O=CN(Cc1ccco1)[C@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC[C@H]2Cc3ccccc3C[C@H]2C1 105757783 GWZGSINBVRBAAK-RHLHMNEVSA-N 486.656 5.277 0 40 JKAB O=C(O)c1ccccc1-c1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)o1 106740851 OAITULIAPFECJQ-GRSHGNNSSA-N 457.866 5.674 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C1=O)N1CCCC1 205908676 GMCMFVJPMBMFRU-XDHOZWIPSA-N 491.396 5.231 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)c1 210807744 AVBXDSLWFHKQFA-HZHRSRAPSA-N 458.539 5.249 0 40 JKAB Cc1nc(C)c(-c2cc(C(=O)OCC(=O)c3ccc4c(c3)-c3ccccc3C4)c3ccccc3n2)s1 215705815 WFGUHVRCXQZZFF-UHFFFAOYSA-N 490.584 6.586 0 40 JKAB Cc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c2ccccc2)cc1 216395918 VRYPXJLHIJEEHY-AREMUKBSSA-N 497.060 5.588 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222572631 DYSOUJCXEVLMFG-GDLZYMKVSA-N 486.656 5.403 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222866778 KMPVPGVEEPZQRJ-OAHLLOKOSA-N 485.452 5.698 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 223040764 FQGWOWVQMLAVCY-GOSISDBHSA-N 481.489 5.869 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1 223126984 YGPOGBROMFOWPS-SANMLTNESA-N 463.021 5.705 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 223372685 LGWHEKYBRNWDRM-LJQANCHMSA-N 485.455 6.413 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1 223459391 STOHZXVOTQMKHA-ABYGYWHVSA-N 470.657 5.791 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc4ccccc34)ccc2C)cc1C 223528976 NWTARPCSKQTUKY-UHFFFAOYSA-N 488.609 5.375 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 223685744 FNMNMFVXVZQRDW-XMMPIXPASA-N 469.412 5.312 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223776041 RFTSVAPMUXAUKJ-ZEQRLZLVSA-N 471.538 5.226 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 223795018 HRICNOAHNFPGMK-OAQYLSRUSA-N 451.394 5.096 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 223851283 HHUBEIUELQXMGT-AREMUKBSSA-N 499.482 6.803 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224213950 JVGIGZFTERCVOP-IZLXSDGUSA-N 460.606 6.511 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1Cc1ccncc1 224422933 SKUCLEYXSGMXEO-RPBOFIJWSA-N 457.578 5.259 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1C 224534313 WLMYITMFQUBFIR-SANMLTNESA-N 497.466 6.011 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccc(Cl)c(C)c1 224548899 KMIYSTVLZSMPCZ-UHFFFAOYSA-N 498.328 7.551 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1 224658625 SFUBNJSZIXHZLG-ZEQRLZLVSA-N 478.042 7.074 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)cc(C)c1Cl 224727621 OCMQKAWNKOUZTO-KRWDZBQOSA-N 495.845 5.040 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Cl)c1 224863930 OKEYMPXEYHJSOV-DHIUTWEWSA-N 481.408 6.062 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1)S(C)(=O)=O 224933762 UNVJRXXLQAZDEE-UHFFFAOYSA-N 477.630 5.122 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 225059768 NHIQNYBFHVPHAI-SANMLTNESA-N 466.691 5.875 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 225127469 UBBFTSYJOSWMQN-OAQYLSRUSA-N 487.109 6.056 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225128188 YJIRBWGISZBMCC-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 225133410 JVKZZWLNVRVLBX-LSDHHAIUSA-N 471.812 5.358 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)ccc2C)c1 225146563 HFFRGGDLDJTNTC-UHFFFAOYSA-N 495.626 5.314 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225160713 YIHFHEWXEVHYKQ-FGZHOGPDSA-N 477.048 6.194 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225249727 QPFJALMYTKICEK-LJAQVGFWSA-N 468.641 5.627 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(CC)cc1 225327481 RTFNVTQVXBDVKZ-JOCHJYFZSA-N 465.421 5.268 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 225576502 FHCILGUTOKVKRR-SXOMAYOGSA-N 499.615 5.321 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 225616351 ITSGIMOMLJMYEV-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 225693767 QCBHQSNBAFKZIT-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB CC(C)Oc1ccc(NC(=O)C(Cc2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)cc1 225936464 TWTWUDUHUATIKW-UHFFFAOYSA-N 470.012 7.295 0 40 JKAB Cc1ccc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)cn1 257221992 DRLMRKIMMHGQPW-OZXSUGGESA-N 492.019 5.002 0 40 JKAB COc1ccccc1CN(C(=O)COc1c(Cl)cccc1C(=O)O)[C@@H](C)c1ccccc1 257257013 KNSJCITVZSIRLB-KRWDZBQOSA-N 453.922 5.216 0 40 JKAB COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCCn3ccnc3C)cc2)CC1 257263128 LOOBFFOEHREBJB-UHFFFAOYSA-N 484.040 5.374 0 40 JKAB Cc1cc(Oc2ccccc2C)nc([C@H]2CCCN(C(=O)c3ccccc3Cn3ccnc3)C2)n1 257284160 PBKUNNCUVRYGJO-QHCPKHFHSA-N 467.573 5.150 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2ccc(Cl)cc2)cc1 260834399 LSOZNQJWKJCRBZ-HXUWFJFHSA-N 497.060 5.600 0 40 JKAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1Cl 408585574 ZXTQLYSDZVTKSK-UHFFFAOYSA-N 458.967 5.029 0 40 JKAB CC[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3cc(C)ccc3C(C)C)cc2)C1)C(=O)c1ccccc1 408638259 QIRIEAMVUQKHQP-YIXXDRMTSA-N 499.607 6.468 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3)cc2)cc1C 408640536 JFKOMPYIKFDGEO-QGZVFWFLSA-N 469.368 6.394 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc5ccccc45)C3)cc2)c1 408642065 NOIWMMIHVWZCPQ-QHCPKHFHSA-N 478.592 7.056 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408651052 GGKACFSNIDYCOY-SKGAXEKPSA-N 484.766 5.446 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1 408681805 SXHWZOATEFFBOU-UHFFFAOYSA-N 458.967 5.317 0 40 JKAB CC(C)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408694486 IMIAKXAMMUUHSI-UHFFFAOYSA-N 495.453 6.547 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c(C)c1 408695197 NCBKKHDUHWVECS-SFHVURJKSA-N 472.994 5.472 0 40 JKAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nc2-c2ccc(F)cc2)c1 408698651 QXBMLXAKZRHKNY-UHFFFAOYSA-N 494.320 5.184 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C)cc4)c(OC)c3)S2)cc1 408783741 QGGRCBJGUDPTKT-LKWZWFHSSA-N 495.044 6.398 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c(Br)cc1OC 409004356 AQQRNUSDSNDQTC-UNOMPAQXSA-N 462.365 5.135 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1cccc(F)c1 409048902 PJGWDNHRXBWTRZ-STZFKDTASA-N 497.389 5.772 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2ccccc2Cl)cc1 409067436 YCINSELCBAPCNY-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB COc1cc(/C=C2\Sc3ccccc3NC2=O)cc(Br)c1OCc1ccccc1 409104059 IKLUKAVPKHDUPW-BKUYFWCQSA-N 468.372 6.122 0 40 JKAB COc1cc(/C=C2\Sc3ccccc3NC2=O)c(Br)cc1OCc1ccccc1 409107229 REKWIJRONGJROO-UUYOSTAYSA-N 468.372 6.122 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)cc1C 409109642 IQIWQMIQQHPRET-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1O 409134110 OYFIUWLHJGQKSM-QGOAFFKASA-N 462.365 5.223 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409170510 VBNLYYAYGDQMJD-UHFFFAOYSA-N 489.041 5.702 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 409179893 PHRSWSDSUVWQSP-UHFFFAOYSA-N 499.416 5.805 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\S(=O)(=O)c3ccc(Cl)cc3)n2C)cc1C 409194878 DTQBAHMWIPGRBX-LCUIJRPUSA-N 469.031 5.980 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O 409214356 XBGDHDHYSSAWSZ-JAIQZWGSSA-N 496.928 5.282 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O)Nc1cccc(F)c1 409231118 HPEYUMWDIFVXDN-ZDLGFXPLSA-N 491.327 6.068 0 40 JKAB COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)o1 409247950 IWMWMOHDWHOUAS-UDWIEESQSA-N 496.928 5.062 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3c(Cl)cccc3Cl)cc2)cc1 409341097 DSNGVJYPYPRFSO-UHFFFAOYSA-N 463.386 5.674 0 40 JKAB COc1cccc(CNC(=O)c2ccc3c(c2)CN(CC(C)C)CCCCCCCN3C(C)=O)c1 643572862 JWKUGAYNOIMKTE-UHFFFAOYSA-N 479.665 5.400 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCCOc3ccccc3F)Cc3ccccc31)N2C 643577252 BJWQGYYXAHACNJ-RPWUZVMVSA-N 495.639 5.013 0 40 JKAB CCN1CCCCCN(C(=O)CCc2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582728 JXJUVTCVASXEGR-VPUSJEBWSA-N 497.079 6.137 0 40 JKAB C[C@@H]1CC[C@](C)(CNC(=O)CCCc2nc3ccccc3n2C)C[C@H](c2ccccc2)C[C@@H](O)C1 643587981 SIXWNLZJMSQQSB-VGQFRJMESA-N 475.677 5.763 0 40 JKAB Cc1nc(C)c(CC(=O)N2CCCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)s1 643588448 XEZAUIHJRIEPDS-UHFFFAOYSA-N 469.695 6.065 0 40 JKAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC(c2cccc(Cc3ccccc3F)n2)CC1 2037846339 XGAHJXYZPHNDPC-UHFFFAOYSA-N 467.548 5.365 0 40 JKAB CCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)c3cc(OC)c(OC)cc3C)nc2s1 861835 HYVNEXPHUQIVFD-UHFFFAOYSA-N 480.611 5.310 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccccc2)c1C 870725 TUJHCBAPBJJYBU-UHFFFAOYSA-N 493.368 5.420 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1 924057 NJDOZHNNCJTSHD-UHFFFAOYSA-N 466.990 5.189 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)NC3CCCCC3)cc2c1 1327414 UVGRFTOHJIFZEG-UHFFFAOYSA-N 453.970 5.235 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)Nc3cccc(Cl)c3)cc2c1 1327701 IWPSQDJRAIRFMQ-UHFFFAOYSA-N 490.003 6.165 0 40 JKAB COc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2ccccc2C)cc1 1438344 CGWWMSIYYOJUHF-UHFFFAOYSA-N 458.587 5.480 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOc1c(Cl)ccc2ccccc12 1839568 HOPYKDLYCROERF-UHFFFAOYSA-N 461.348 6.603 0 40 JKAB CC(C)(C)c1ccc(-c2nn(CNc3ccc(Br)cc3Br)c(=S)o2)cc1 2188743 GTDSVXCOYNOLQO-UHFFFAOYSA-N 497.256 6.765 0 40 JKAB Cc1ccc(C(=O)N(c2ccccc2)[C@@H]2C[C@@H](C)N(C(=O)c3ccco3)c3ccccc32)cc1 2312837 XTAUCMMEZFQXMG-QFQXNSOFSA-N 450.538 6.415 0 40 JKAB COc1cc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1NC(=O)c1cccs1 2441824 BEFCVQOODJCPJV-UHFFFAOYSA-N 496.544 6.035 0 40 JKAB CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](Oc1cc(C)c2ccccc2n1)c1ccnc2ccc(OC)cc12 2504728 XNLQXNDAUCSSKU-ZMLLPNAASA-N 467.613 6.341 0 40 JKAB biogenic Cc1ccc(-c2nn(-c3ccccc3)c3c2[C@H](c2ccc(Br)cc2)SCC(O)=N3)cc1 2589511 HVSXNRSERLKHTK-DEOSSOPVSA-N 490.426 7.034 0 40 JKAB Cc1cc(C(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)n1Cc1ccc2c(c1)OCO2 2634889 RRDUAZMFRHKSFQ-UHFFFAOYSA-N 499.407 6.181 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccccc23)c(C)c1 2693104 GKPVFDAGHRZSSU-UHFFFAOYSA-N 463.950 5.124 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(C)cc1 2720680 LPXSVDNCIXDBAH-UHFFFAOYSA-N 484.581 5.305 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccc(Cl)cc3C)[C@@H]2c2ccc(OCC)cc2)cc1 2762116 ICDWBNQWXXMQQM-LOSJGSFVSA-N 479.960 5.759 0 40 JKAB Cc1cc(OC(F)F)ccc1NC(=O)CSc1nccc(-c2ccc(OC(F)F)cc2)n1 2793556 COBSAQKWLKFVRA-UHFFFAOYSA-N 467.444 5.386 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)c(C)c4)c3N2)cc1OC 3012404 PQPVJEHOYMLWMF-RXVVDRJESA-N 474.483 5.430 0 40 JKAB O=Cc1cc(Cc2ccc(OC(=O)c3ccccc3)c(C=O)c2)ccc1OC(=O)c1ccccc1 3112377 BSOPXYCYMXORHY-UHFFFAOYSA-N 464.473 5.341 0 40 JKAB O=C(Nc1ccc(Cl)cc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1 3169796 OEKKXDHMKLKORC-SFQUDFHCSA-N 461.768 5.574 0 40 JKAB CCc1ccc(-c2csc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)n2)cc1 3227748 AFCIHXYTYOPMFI-SAPNQHFASA-N 494.595 7.016 0 40 JKAB O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1c(Cl)cc(Cl)cc1Cl 3230211 IVHXUBLSCIGICL-SNAWJCMRSA-N 452.643 5.861 0 40 JKAB Cc1cc(Oc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)ccc1Cl 3280466 AGJBTPCKCBWJNM-UHFFFAOYSA-N 473.450 7.880 0 40 JKAB CC[C@H]1CCCCN1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCCC3 3282341 BQGAREFCMLDDBR-SFHVURJKSA-N 481.687 5.518 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)Nc1ccccc1OC(F)F 3283935 HOJRJNLTLXOUSL-UHFFFAOYSA-N 498.530 5.659 0 40 JKAB CN(C)c1ccc([C@H](CNC(=O)c2ccccc2Br)c2c[nH]c3ccccc23)cc1 3404097 MZJWTRYYDITWHA-NRFANRHFSA-N 462.391 5.558 0 40 JKAB CCCCOc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OCC 3636470 QZLXTZHWDUVMGH-HSZRJFAPSA-N 474.623 5.114 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(C)cc2)nc1C 3655734 JHGJOMIBMFHYMR-OAQYLSRUSA-N 488.565 5.410 0 40 JKAB O=C(COC(=O)/C(=C\c1ccc(Cl)cc1)c1ccc(F)cc1)N[C@@H]1CCCc2ccccc21 4461915 FMOHJIJRUMRYBC-HZRUTDPJSA-N 463.936 5.757 0 40 JKAB Cc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nc1 4762695 IXIFHDUJXKUAPF-FADFPCINSA-N 459.634 5.641 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N 6280830 KFVWOMHMZSTYQW-UHFFFAOYSA-N 469.997 7.427 0 40 JKAB FC(F)(F)c1cccc(NCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)c1 6474882 CWYFRSZAAVVUHE-UHFFFAOYSA-N 474.939 6.844 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@H](C(C)(C)C)C4)c(C)c1 8766430 LAZSBFWKBREQBZ-FQEVSTJZSA-N 475.654 7.463 0 40 JKAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810605 GNSOMWQRAUKFPC-HNNXBMFYSA-N 495.403 5.684 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 8833384 NDQFNVZXRBYJIU-PKNBQFBNSA-N 488.374 7.757 0 40 JKAB CCCCOc1ccc(-n2c(-c3ccc(C(C)(C)C)cc3)nc3nc4ccccc4nc32)cc1 8836503 AGXYLXKSUGHJIZ-UHFFFAOYSA-N 450.586 7.112 0 40 JKAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1 8874881 AJXLHAVBYLPJDS-IBGZPJMESA-N 491.491 5.970 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccc(OCc2ccccc2)cc1 8900349 RNDNWXOBPFHMQD-UHFFFAOYSA-N 476.580 6.684 0 40 JKAB COc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2ccc(F)cc2)cc1 9016130 ZRLXVQDKKUITLP-UHFFFAOYSA-N 459.524 7.274 0 40 JKAB COc1cc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)ccc1OCc1ccc(Cl)cc1 9052941 MSTATLKEKRCKOP-UHFFFAOYSA-N 478.976 5.419 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](Sc1nc(-c2cccs2)n[nH]1)c1ccccc1 9056776 AKRFXIQGIUNSPC-QGZVFWFLSA-N 494.951 6.678 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(Cc2cccc(Cl)c2)CC1 9063310 ODKGWQZAJIBXOH-UHFFFAOYSA-N 471.881 5.908 0 40 JKAB O=C(NC(=S)Nc1cccc(Br)c1)c1cccc2c(Br)cccc12 9064583 PFHYVPFMBCBYJF-UHFFFAOYSA-N 464.182 5.492 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)NC3CCCC3)nnc2-c2cccc(C)c2)cc1 9128983 UPPPWSVBHCSEHX-SFHVURJKSA-N 450.608 5.181 0 40 JKAB COc1ccccc1-c1c(-c2ccc(OCc3ccc(Cl)cc3Cl)cc2O)n[nH]c1C 9130738 CEKADTLSLIJUNR-UHFFFAOYSA-N 455.341 6.652 0 40 JKAB CCOc1cc(/C=C2/C(=O)Nc3ccccc32)ccc1OCc1ccc(Br)cc1 9296357 XXSMIIOBWLNKBA-DEDYPNTBSA-N 450.332 5.920 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccc(OC)cc2)cc1 9308242 YAQREVSGRRTUFX-UHFFFAOYSA-N 488.613 5.689 0 40 JKAB Cc1cc(Br)cc2c(C(=O)Nc3ccc(Cl)cc3)cc(-c3cccs3)nc12 9371745 UYBINHFMJINGMD-UHFFFAOYSA-N 457.780 6.940 0 40 JKAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)nc12 9427439 PATUWEHBWIHTJP-KBPBESRZSA-N 478.039 5.177 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1 9441916 ZQNCTHWWVGJYFP-OAHLLOKOSA-N 483.956 5.153 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)o1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9510265 UKFQCCJLNXYESE-LJQANCHMSA-N 464.934 5.453 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)NCc1cccs1 9545804 HQWUFORHYYCNMI-UHFFFAOYSA-N 455.008 5.117 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cc(C)cc(C)c2)cc1 9593906 QDEGYAYOLVUKQJ-ZEQRLZLVSA-N 485.613 5.358 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(OCC)cc2)cc1 9679293 LTKWNVRMUCOUNL-MHZLTWQESA-N 481.552 5.710 0 40 JKAB COCCn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)nnc1-c1cccc(C)c1 9725008 OXOXYLLCBMIYEK-UHFFFAOYSA-N 494.617 5.062 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3c(oc4ccccc43)c2=O)c1 9834325 GSEQMFWAVQSEDQ-UHFFFAOYSA-N 485.565 5.488 0 40 JKAB Cc1nn(-c2ccc(Br)cc2)c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c12 9934563 RAFBWRSKGDHBPO-UHFFFAOYSA-N 450.233 6.316 0 40 JKAB CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 10003881 DIAXKRCLRTXSKP-UHFFFAOYSA-N 459.527 5.474 0 40 JKAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCC(C(=O)Nc5ccccc5)CC4)cc3)o2)cc1 10276124 MHGKDZXBBUCFQV-UHFFFAOYSA-N 466.541 5.203 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SCc3ccccc3)cc2)cc1 10332062 LMPOTZFMLVSYTA-UHFFFAOYSA-N 488.634 6.340 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(CSc2ccccc2)cc1 10363729 YUMWLWBOZWMVNG-UHFFFAOYSA-N 488.634 6.340 0 40 JKAB COCCn1c(S[C@H](C(=O)Nc2ccccc2)c2ccccc2)nc2cc(Cl)ccc2c1=O 11322021 GQFXWNCULWYQJT-QFIPXVFZSA-N 479.989 5.168 0 40 JKAB Cc1sc2nc(SCc3nnc(-c4ccccc4Cl)o3)n(C3CCCC3)c(=O)c2c1C 11385466 CFPDQLNBANVFLP-UHFFFAOYSA-N 473.023 6.186 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2sc(C)c(C)c2C(N)=O)cc1Br 12137644 MZDHLCXXGGTMLS-UHFFFAOYSA-N 453.402 5.438 0 40 JKAB CCOc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1 12140955 LVCLFSNRLMBUOF-UHFFFAOYSA-N 462.413 5.056 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccco4)c3c2N)cc1 12250435 PSNFFJBKXHVMQX-UHFFFAOYSA-N 459.958 7.020 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1ccccc1C(F)(F)F 12486708 KAYJWOWRZOSULV-UHFFFAOYSA-N 457.452 6.186 0 40 JKAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 12494532 AXDXVEYHEODSPN-HVATVPOCSA-N 456.645 5.334 0 40 JKAB endogenous,in-man Cc1ccc([C@]2(C(F)(F)F)NC(=O)n3c(nc(-c4ccccc4)c3-c3ccccc3)S2)cc1 12523720 DFPVTRHZXDEVDC-DEOSSOPVSA-N 465.500 6.604 0 40 JKAB Cc1nnc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Oc3ccccc3)cc2)o1 12591165 YGAGFHAMUUKCTK-UHFFFAOYSA-N 475.961 6.364 0 40 JKAB Cc1cccc(N(C(=O)c2ccc3c(c2)OCCO3)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 12638057 GILFEVAZWDLPMF-HHHXNRCGSA-N 488.559 5.352 0 40 JKAB Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2cc(-c3ccc(Cl)cc3)sc12 12791939 ZQYQLZDNTPTFBK-CYBMUJFWSA-N 492.051 5.452 0 40 JKAB CCOc1ccc(-c2nc(COC(=O)c3c4c(nc5ccccc35)CCCCC4)cs2)cc1OC 13038187 SNTPQQZQXPPHNL-UHFFFAOYSA-N 488.609 6.392 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccccc1CSc1nc(C)cs1 13095211 NUPLLCFAFAZHAA-SJLPKXTDSA-N 468.644 6.441 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1 13102469 PSUXZRUDQJZKTE-UHFFFAOYSA-N 494.407 6.401 0 40 JKAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1CCC(c2nc3ccccc3o2)CC1 13110149 WMBHAODMIBAQBU-UHFFFAOYSA-N 460.603 5.023 0 40 JKAB COc1ccc(C)cc1-n1nnnc1SCC(=O)c1cc(C)n(Cc2ccccc2Cl)c1C 13129160 NXIVBGZKBSGEEL-UHFFFAOYSA-N 482.009 5.074 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498437 KVCCGRPVXFMELY-RUZDIDTESA-N 490.677 5.653 0 40 JKAB O=c1c2cc(Br)ccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1ccccc1 13583825 NJJNOQGJIUPPRW-IZZDOVSWSA-N 498.174 5.787 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 13670329 WCKFQWHQLHIAHG-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB Cc1ccc(CNC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccccc3)[nH]c3ccccc23)o1 13838877 OVROBSVRIXYFMK-GDLZYMKVSA-N 475.548 5.598 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)o2)cc1 14132365 XTOHNQONLKYBAO-BUVRLJJBSA-N 469.518 6.123 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc2Cl)c1 14155245 CYVXRJFMBFVKNQ-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2Cl)cc1 14155264 FYVDFNSDEVIBTR-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)c(C)c3)nn12 14273815 QLDAPGYHEWVRNA-UHFFFAOYSA-N 491.429 5.157 0 40 JKAB CC[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(OCCOc2ccccc2)cc1 14768207 IEWRDXNKACUIQT-LJAQVGFWSA-N 467.565 6.608 0 40 JKAB COc1cc(CNc2ccc(N3CCCCC3)c(Cl)c2)ccc1OCc1ccccc1Cl 15219152 PHNHVILUWGKEFQ-UHFFFAOYSA-N 471.428 7.183 0 40 JKAB COc1ccc(-c2noc(CCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1OC 15579801 PLBLOIUECGECMY-UHFFFAOYSA-N 489.372 5.363 0 40 JKAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCc1cc(=O)c2cc(C)cc(C)c2[nH]1 15865328 NJHNZSAOPUHIBV-UHFFFAOYSA-N 469.010 5.589 0 40 JKAB CC(=O)N1N=C(c2ccc(Cl)cc2Cl)O[C@@H]1c1ccccc1OCc1cccc2ccccc12 16157532 AYZJFMPUOFWICV-HHHXNRCGSA-N 491.374 6.965 0 40 JKAB Cc1cccc(Sc2cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c(O)c3ccccc23)n1 16362451 VGWSKZGOHMMDIO-UHFFFAOYSA-N 474.494 5.049 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccc2c(Br)cccc12 16450433 TWPQMZBURDDTLF-UHFFFAOYSA-N 454.393 5.329 0 40 JKAB COc1ccc(-n2c(SCc3cccc(Br)c3)nnc2-c2ccc(Cl)cc2)cc1 16788910 VBMUMVJHZCBCIM-UHFFFAOYSA-N 486.822 6.651 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(Cl)cc3)nccn2n1 16842384 HVJWPQMYJADXPM-UHFFFAOYSA-N 466.994 5.959 0 40 JKAB COc1cc(C(=O)Nc2ccc3oc(C(=O)c4ccc(Cl)cc4)c(C)c3c2)cc(OC)c1OC 16993211 ZVHPTRANPZRTBD-UHFFFAOYSA-N 479.916 5.904 0 40 JKAB biogenic O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19868020 PDFPYDUHHDZTRL-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 19868377 KTAMIYNRZNGAHA-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB Cc1cc(C)cc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@@H]3C)cc2)c1 20345401 KHQJOIVVWKXKAG-SFHVURJKSA-N 483.634 5.781 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 20456360 YAQCBVVSZCEEAC-OAQYLSRUSA-N 458.605 5.075 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 20462613 LGCKSTMRORWECK-HXUWFJFHSA-N 479.385 5.590 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc4nn(-c5ccccc5)nc4cc3Cl)o2)cc1Cl 20610911 YFEZJNGIFYQWNR-ZRDIBKRKSA-N 489.362 6.948 0 40 JKAB O=C(c1ccccc1OC[C@@H]1Nc2ccccc2C(=O)N1c1ccccc1Cl)N1CCCC1 21085563 NUMGTMVTPQWMRG-XMMPIXPASA-N 461.949 5.053 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2C)cc1 22277633 FNSDTDXMQARGNV-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22429892 IUPFBUBJSHKFNR-JOCHJYFZSA-N 491.440 5.765 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1C 22540007 HXVLXONZCQXRNW-QZTJIDSGSA-N 483.461 5.197 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3ccc(C)cc3o2)ccc1C 22569168 OTWLKXUYBHOHMP-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cccc(CN2C(=O)CSC2=O)c1 23877609 WAXMAOKFYCZQIG-UHFFFAOYSA-N 467.616 5.059 0 40 JKAB Fc1ccc(CNc2nnc(SCc3csc(-c4cccc(Br)c4)n3)s2)cc1 23989297 SCLATGFBJMWKIK-UHFFFAOYSA-N 493.452 6.468 0 40 JKAB Cc1sc2nc(SCCCc3nc(-c4ccncc4)no3)n(C3CCCC3)c(=O)c2c1C 24752038 OOUFBISRAOHSOH-UHFFFAOYSA-N 467.620 5.360 0 40 JKAB C/C=C/c1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c(OC)c1 27792559 QODBRNGAYPIHRL-VURDRKPISA-N 481.596 5.986 0 40 JKAB O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N(Cc1ccco1)Cc1ccco1 30471224 XWUOMUUXYZOPGE-UHFFFAOYSA-N 467.875 5.385 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 30756715 MPGSNTWEIOFERE-JOCHJYFZSA-N 489.062 6.267 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 30848738 PPRYDEIWBZCFED-DEOSSOPVSA-N 495.000 6.090 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1ccc(NC(=O)c2ccc(F)cc2)cc1C(F)(F)F 32925956 YDNLFXRAOLITNX-UHFFFAOYSA-N 466.434 6.431 0 40 JKAB O=C(CSc1nc(N2CCc3ccccc3C2)nc2ccccc12)NCc1ccccc1Cl 33114771 VOGYWNLOMLKQQK-UHFFFAOYSA-N 475.017 5.254 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cc(C)ccc2C)cc1OCC 33698573 WEUNJEFNYWPKKJ-UHFFFAOYSA-N 453.320 5.348 0 40 JKAB CCc1ccccc1N1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)SC1=S 35039602 HUXCRYOHMIJELU-BUVRLJJBSA-N 496.053 6.896 0 40 JKAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S 35039741 MDSCVNKMBLRADM-HAKPAVFJSA-N 470.399 6.098 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2Cc1ccc(F)cc1Cl 35400886 KARULNOVTQOCJD-UHFFFAOYSA-N 466.343 6.202 0 40 JKAB O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1 35646087 PNHSQIQJLHQCLR-WQRHYEAKSA-N 459.752 6.254 0 40 JKAB C[C@@H](Nc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccccc1)C1C2CCC1CC2 39404206 LQKKOLZNJKGQED-VUWNAFDESA-N 456.995 6.064 0 40 JKAB COc1ccc(C(=O)Nc2cnc(C)n2-c2nc(-c3ccc(Cl)cc3)cs2)cc1OC 41124322 JEIYCSIWNMUQTB-UHFFFAOYSA-N 454.939 5.227 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)Oc4ccccc43)cc2)cc1 41158157 BOEFITZAXVMIQE-IBGZPJMESA-N 480.586 5.094 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3nccs3)n2-c2ccc(Cl)cc2)cc1 44087531 DPBXUNNMDPGPIM-UHFFFAOYSA-N 456.980 5.389 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3cc(C)ccc3C)c(Cl)c2)cc1 44900358 AGEHWVAEXMYOSV-GOSISDBHSA-N 456.995 5.557 0 40 JKAB CCOC(=O)c1sc(N2N=C3C(Cc4ccccc4)=CCC[C@H]3[C@@H]2c2ccccc2)nc1C 51330498 CYCNITCDIOCQBP-VWNXMTODSA-N 457.599 6.125 0 40 JKAB C[C@@H](Cc1cccs1)N(Cc1ccc(Cl)cc1)C(=O)Nc1cccc(Cn2cccnc2=O)c1 57265241 CBDQISKLPYBXNE-IBGZPJMESA-N 493.032 5.672 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642151 BGIRJBYQOKILQQ-XMMPIXPASA-N 472.637 5.430 0 40 JKAB O=C(Nc1nccs1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(C(F)(F)F)cc1 67295329 RKGOVEVNRMXPHZ-ITYLOYPMSA-N 494.292 6.155 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3ccccc3C(C)C)nc3ccsc3c2=O)c1 67689971 KMWQTZMFMIQVQQ-UHFFFAOYSA-N 479.627 5.369 0 40 JKAB CCCCCN1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1C[C@H](C)N2C(=O)CC(C)C 95115742 WAWWEYYNSWYUKQ-AFJIDDCJSA-N 457.618 5.768 0 40 JKAB O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)c1cccc(Oc2ccccc2)c1 96398803 JITTUYPXXDOYEW-HMMYKYKNSA-N 450.541 5.007 0 40 JKAB C[C@H](NC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 103012747 CFOGGFIMLSKXAB-BIZBXSGISA-N 460.496 5.277 0 40 JKAB COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@H]4C(C(C)C)=C[C@@]3(CC[C@@H]12)c1c(OC)ccc(OC)c14 103604501 RBBZVTLSFMUCIE-OTDOXSOLSA-N 452.635 6.421 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1OCC 106701483 JHDALDGPNBCBSL-MTJSOVHGSA-N 480.413 6.808 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 107041993 RCHXPJPWTSRFKW-UHFFFAOYSA-N 491.629 8.153 0 40 JKAB Cc1ccccc1CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1ccccc1)[C@@H](C)N2 107173568 OEDTVTZDFYOPNC-DKLXNKCPSA-N 487.604 5.676 0 40 JKAB S=C(c1ccccc1OCc1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1 107739172 CCJMFJVXRAVWGV-UHFFFAOYSA-N 471.453 6.066 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2cc(C)cc(C)c2)cc1 139135213 ZZGNUPJSQGROSL-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl 206595334 CWRKCTAOIIUOHE-UHFFFAOYSA-N 486.018 5.289 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1Cc1ccccc1F 214334936 FOZZWJZAMBWUTM-LPYMAVHISA-N 453.922 6.295 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 222748847 FXZZVTPVJVUCJH-VWLOTQADSA-N 485.455 6.411 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 222814994 RVICSEMXQMRZHO-INIZCTEOSA-N 451.007 5.044 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 222984013 WGPWNAIUVRFROU-CYBMUJFWSA-N 473.803 5.660 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 223285601 SCUIYMCVFJFOLX-NRFANRHFSA-N 467.462 5.397 0 40 JKAB Fc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c(Br)c1 223364354 SUQNLLCMIFNYHL-VXKWHMMOSA-N 498.377 6.009 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 223407238 RDMQXXPCDSAETM-UHFFFAOYSA-N 471.022 5.220 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)Cc2ccccc2)cc1 223490731 KHFKZRPATMJBLR-PMERELPUSA-N 496.582 5.463 0 40 JKAB CC[C@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(C)cc1C 223517198 ZFOUNGNWSAFUHP-NRFANRHFSA-N 451.032 5.079 0 40 JKAB COc1ccc(CN(C(C)=O)[C@@H](C(=O)NCc2ccc(Cl)cc2Cl)c2ccccc2)cc1 223541671 LRVIPOZXSCSRSB-XMMPIXPASA-N 471.384 5.408 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 223584955 RFYRLOAUSCVFMI-HXUWFJFHSA-N 487.830 6.051 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 223852185 CWFLZIFHLAPCFL-QFIPXVFZSA-N 465.421 5.404 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1cc(Cl)c(Cl)cc1Cl 223871224 UETUETHBCNPVHP-UHFFFAOYSA-N 497.787 5.951 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223893139 NSNWUGYAFSWEME-JOCHJYFZSA-N 472.604 5.824 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 223988120 NRLUPFBSVBUZAC-JOCHJYFZSA-N 465.421 5.268 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 224197834 TYAPJZIONPQCLW-VWLOTQADSA-N 483.439 5.702 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3cc(C)cc(C)c3)c2)cc1 224199475 IYPGJVNYTKWWHG-UHFFFAOYSA-N 461.558 6.100 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)cc1 224248237 FDWSFEQLHHGTMU-FTJBHMTQSA-N 455.583 6.226 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224310726 LTEYEPSQPGZEOR-SXOMAYOGSA-N 467.642 5.732 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 224316941 FTMGXALZDUVHNU-MHZLTWQESA-N 460.593 5.151 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 224333752 OXRWTNVWFMRCDW-VSGBNLITSA-N 466.654 6.288 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224344857 UMFSEVJPTPFBJC-HSZRJFAPSA-N 492.019 5.177 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 224368850 PADYMZUMUGJLAK-VWLOTQADSA-N 466.984 5.188 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224445797 PSKZRLYPWOLYHS-XZOQPEGZSA-N 459.502 5.356 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1COc1ccc(-c2ccccc2)cc1 224556428 IZTYQJPXEYUGID-UHFFFAOYSA-N 467.521 6.312 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccco2)c1C 224559377 DBOJPRZRJFLPHS-DQEYMECFSA-N 458.587 5.327 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 224567206 AHZMKBDXTCUKRL-HSZRJFAPSA-N 475.054 5.307 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224693516 NNQXKQCVRWWGPO-LJQANCHMSA-N 487.482 5.621 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1 224734764 DYXVZKCVOXUSJP-GOSISDBHSA-N 489.479 5.158 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224780918 JXBRLDRVVZWBMJ-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)c1 224836379 CABFHNQXZYEZAM-SXOMAYOGSA-N 490.673 6.199 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1C 225168366 SZAKBUJDTBOUHP-SXOMAYOGSA-N 496.640 5.160 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 225208279 OTHVEWZAPKSVTF-RUZDIDTESA-N 454.586 5.241 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 225249205 MVEYHMAEYMGXBO-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 225494779 HLYIBVXJPWSBLR-WMZHIEFXSA-N 461.071 5.604 0 40 JKAB COCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1Cl 225558031 MKPJSWRGXZOOTR-UHFFFAOYSA-N 456.797 6.513 0 40 JKAB CC1(C)C[C@@H](NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c2ccccc2O1 225578272 PWFGNGKVQWXYGI-XMMPIXPASA-N 472.654 6.804 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 225648267 DTYZPGJPKOYZSK-HNNXBMFYSA-N 455.813 5.521 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2cccc3ccccc23)c1 225938913 KSSHSAQYVIRIOS-UHFFFAOYSA-N 486.637 5.006 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257210415 BUMSNTAQLNEJPU-QFIPXVFZSA-N 457.921 5.357 0 40 JKAB CC(C)(C)c1ccc(-c2cc(-c3cccc(F)c3)n(CCc3ccccc3)n2)c(OCC(=O)O)c1 257270735 MVLTZPOKOXZZHN-UHFFFAOYSA-N 472.560 6.360 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2cc(Cl)ccc2C)cc1 260953291 ZYKAXFLPDWETNP-HXUWFJFHSA-N 497.060 5.518 0 40 JKAB CC(C)Oc1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 408605712 JXERYHKNWZOFON-UHFFFAOYSA-N 493.412 5.615 0 40 JKAB O=C(O)c1cccc(NCc2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)c1 408611046 PTZJOHAGRHLIQK-UHFFFAOYSA-N 452.337 7.036 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408618348 FSZJVVYHOUKTMV-UHFFFAOYSA-N 462.493 5.087 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)Cc2ccccc2)cc1 408626421 YUJXLNLFZPLQIP-UHFFFAOYSA-N 493.412 5.222 0 40 JKAB CC(C)Oc1cccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1 408629665 FVSQJGRYYCBUGQ-UHFFFAOYSA-N 496.673 5.346 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cc(C(C)C)c(OC)cc2C)C(=O)O)n[nH]1 408630835 DBHQJAMKFWZZSJ-JMIUGGIZSA-N 473.982 5.792 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccccc4)CC3=O)cc2)cc1 408638590 SJMJNZUJIKNKAD-NRFANRHFSA-N 471.553 5.555 0 40 JKAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)cc1 408641098 JREQTPOSVXJPFQ-OAQYLSRUSA-N 452.510 5.632 0 40 JKAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408642664 NRJWRIAIFURTLL-RBBKRZOGSA-N 456.586 6.325 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)cc1 408644606 HBZQLACQNBYMDY-UHFFFAOYSA-N 488.584 5.949 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 408677331 CPQQOXNMGUPGQR-GOSISDBHSA-N 472.994 5.472 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nc2-c2ccccc2)cc1C 408698277 OOMAVCVXPPXQQZ-UHFFFAOYSA-N 490.357 5.353 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)cc1 408704134 XYCNQJKTIGVACG-UHFFFAOYSA-N 491.432 5.248 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(NC(=O)[C@@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)c(C)c1 408750341 LQOLQJDZYXPMJH-DODAUVCRSA-N 478.639 5.975 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2)N([C@H]2CCCC[C@@H]2C)C1=O 408804146 WJBLJPFEGVFKGH-XLRCIBOUSA-N 485.673 7.683 0 40 JKAB O=C(O)c1ccc(COc2ccccc2/C=C2\NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 408961947 VXEQIXGMGMJKNY-MTJSOVHGSA-N 497.334 5.364 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2cc(Cl)cc(Cl)c2)cc1 409026995 NYCYTGFYXGLISR-UHFFFAOYSA-N 469.434 5.336 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 409027608 NJVDCBCUGGLMLZ-UHFFFAOYSA-N 497.375 5.284 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409056159 FJQMZLQQEMMKKN-QHCPKHFHSA-N 479.650 5.081 0 40 JKAB Cc1ccc(COc2c(Br)cc(CNc3ccc(C)c(C)c3)cc2Br)cc1 409112543 DVWBLOWZZXWQFQ-UHFFFAOYSA-N 489.251 7.328 0 40 JKAB CCOc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2)cc1 409119520 SRULVBSZWCBQDT-UHFFFAOYSA-N 491.223 6.801 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc2ccccc12 409153050 GVCOVPIIIWATTB-UHFFFAOYSA-N 474.630 6.193 0 40 JKAB Clc1ccccc1NCc1cc(Br)cc(Br)c1OCc1ccccc1 409178985 MBMSCVMAMFUVGI-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 409248077 JVSRHVWHRCBWEL-MDBUFAAASA-N 480.811 6.516 0 40 JKAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409345778 NULSGJLJDUAPIA-UHFFFAOYSA-N 495.630 5.048 0 40 JKAB CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cc2cccc(OC)c2o1 409351776 AULXMPBVRCALKU-UHFFFAOYSA-N 472.364 5.457 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1\SC(=O)N(c2cccc(Cl)c2)C1=O 409355241 CJIRRVRNLDFBGQ-YVLHZVERSA-N 452.757 6.132 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2c(OC(C)C)ccc3ccccc23)C1=O 409355417 CTCGSAPPZATOLZ-YDZHTSKRSA-N 495.000 6.264 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409360451 QBWOROORPZYDDI-NRFANRHFSA-N 486.041 5.118 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 409392188 PZEVGVWTFZLSPY-UHFFFAOYSA-N 478.614 5.188 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2C)cc1 409411490 XPMXDYAXYHEXDI-UHFFFAOYSA-N 486.593 5.936 0 40 JKAB CC(C)c1nnc(CCC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)o1 643568037 INOVRYZJABYRJP-LOSJGSFVSA-N 487.648 5.003 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(-c3cnc4ccccc4c3)ccc21 643571046 STIPCGCVJTYQAG-UHFFFAOYSA-N 457.662 7.067 0 40 JKAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2ccc(Cl)cc2)Cc2cc(F)c(F)cc21 643581386 OZFGXIAGLDKFNF-UHFFFAOYSA-N 492.010 5.508 0 40 JKAB COc1ccccc1CC(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582228 WXTCCJYRJQXKBW-NDEPHWFRSA-N 492.619 5.882 0 40 JKAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1=O 2037884826 PRUFIFMEDYILEL-UHFFFAOYSA-N 483.052 5.145 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 874998 XQEBJWOQRAPAED-UHFFFAOYSA-N 471.582 5.273 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c12 875171 FILNDNHGSWOIEA-UHFFFAOYSA-N 475.545 5.104 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(COc2cccc3ccccc23)n1-c1ccccc1 886871 GBPLETAEQJZXDU-UHFFFAOYSA-N 496.592 5.739 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1 1331759 HDZFILKIAJOSOP-HHHXNRCGSA-N 488.584 5.529 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 1374190 RSNPSPYZKCBMBY-RUZDIDTESA-N 484.629 5.086 0 40 JKAB Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc3)sc2c1 1514717 KHSKVTJEZXLNOG-UHFFFAOYSA-N 459.390 5.835 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cccc2ccccc12 1838491 ZCRPMYWDWJFJMT-UHFFFAOYSA-N 457.521 5.976 0 40 JKAB O[C@@H](c1c(-c2ccccc2)nc2n(Cc3ccccc3)c3ccccc3n12)C(Cl)(Cl)Cl 2058307 WZYAAKHDUAVUAA-QFIPXVFZSA-N 470.787 6.408 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCC(=O)N4CCCC[C@H]4C)n(-c4ccccc4)c(=O)c23)C1 2106346 IMPUVSODTFJSEO-DLBZAZTESA-N 467.660 5.065 0 40 JKAB CCCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(OCCC)cc1)CCCC3 2287716 VBTZUGXLLQGYSM-UHFFFAOYSA-N 453.608 5.242 0 40 JKAB CC1=CC(C)(C)N(C(=O)COc2ccc3ccccc3c2)c2ccc(OC(=O)c3ccco3)cc21 2291638 QLOAVNMNJWNAGD-UHFFFAOYSA-N 467.521 6.260 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(Br)cc1 2404054 VTBWEPDEWNLEHZ-HXUWFJFHSA-N 490.781 5.569 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 2420004 CVJAHUWTQMDHIN-UHFFFAOYSA-N 459.310 5.487 0 40 JKAB c1ccc(CNc2ncnc3c2c(-c2ccccc2)c(-c2ccccc2)n3Cc2ccccc2)cc1 2437951 ONKMPWHGHNRRGG-UHFFFAOYSA-N 466.588 7.426 0 40 JKAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)Nc1cc(C(F)(F)F)ccc1Cl 2624553 DZCPXPQTDWPLEH-UHFFFAOYSA-N 491.720 5.637 0 40 JKAB CCCOc1ccc([C@H]2Nc3ccc(Br)cc3C(=O)N2c2cccc(F)c2)cc1 2744752 DTQKAZYHQUVHPY-QFIPXVFZSA-N 455.327 6.148 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1ccc(C(C)(C)C)cc1 3259355 FTIFLCZXOLLYMK-UHFFFAOYSA-N 488.604 6.375 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1 3264019 VSJQVACEFMSDAG-UHFFFAOYSA-N 490.803 6.020 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)c1 3274254 VUCANRNVTHOLAR-UHFFFAOYSA-N 485.451 6.252 0 40 JKAB COc1cccc(Oc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)c1 3283988 ZJRSNUWERZFYAK-UHFFFAOYSA-N 455.004 6.927 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)c1ccc(Br)cc1 3287074 XQWLNNISEVADHI-HNNXBMFYSA-N 490.492 6.562 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3c(C)cccc3C(C)C)cc2)cc1 3289161 HHCNLNBXQIKCGV-UHFFFAOYSA-N 466.603 5.269 0 40 JKAB CCOc1ccc2nc(N(Cc3ccccc3)C(=O)CCCOc3ccc(OC)cc3)sc2c1 3336837 JBHZJKKGQAIZSQ-UHFFFAOYSA-N 476.598 6.096 0 40 JKAB COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccccc2CCc2ccccc2)c1 3340377 WOAXEAXQHPGTRN-UHFFFAOYSA-N 450.538 5.985 0 40 JKAB O=C(O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccccc1C(=O)c1ccccc1 3360719 JMGYASGZYUSQRX-LJAQVGFWSA-N 459.501 6.180 0 40 JKAB Cc1cc2occ(CC(=O)Nc3nc(-c4ccc(C5CCCCC5)cc4)cs3)c2cc1C(C)C 3369266 LEPXUMJRZIPAEN-UHFFFAOYSA-N 472.654 8.217 0 40 JKAB Cc1cc(C)c2cc([C@H](c3nnnn3C(C)(C)C)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6301765 NUSOMBXSFBPSQH-HSZRJFAPSA-N 462.642 5.022 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1 6446185 HENVBHLOVBQPFU-LJAQVGFWSA-N 492.623 5.909 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2SCC(=O)NC2CCCCC2)cc1 8591688 OFPRZQMMZNVISN-UHFFFAOYSA-N 488.606 5.163 0 40 JKAB Cc1ccc(-n2c(SCc3nc4sc5c(c4c(=O)[nH]3)CCC5)nnc2-c2ccccc2)cc1 8710988 MDKWKWQOKGTJAH-UHFFFAOYSA-N 471.611 5.322 0 40 JKAB Brc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)cc1 8715237 SPLMNYOMARWOOA-UHFFFAOYSA-N 465.188 7.608 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2nnc3ccccn23)c1C(=O)N1CCCCC1 8724361 ZYTWHPIMRNCGFP-UHFFFAOYSA-N 491.642 5.123 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 8765936 IKHGENMXLLAXGO-UHFFFAOYSA-N 454.573 7.713 0 40 JKAB COc1ccc(CN2C[C@@H](c3nc4ccccc4n3Cc3ccc(C(C)C)cc3)CC2=O)cc1 8786800 YJUMTVRVFWLCMM-DEOSSOPVSA-N 453.586 5.733 0 40 JKAB O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cccc(OCc2ccccc2)c1 8832954 OHBUPKDKVBVZMD-UHFFFAOYSA-N 488.996 6.838 0 40 JKAB Cc1cc2oc(C(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)cc(=O)c2cc1C 8868948 IETGPOHWSOEHGX-UHFFFAOYSA-N 455.441 5.778 0 40 JKAB NC(=O)c1c(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)sc2c1CCCCC2 8901456 YHOHDPGTUBLBPL-VQHVLOKHSA-N 475.397 6.335 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1Cl 8901465 ZLXXLHLOPFFRNF-UHFFFAOYSA-N 484.383 5.217 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccc(Cl)cc1Cl 8923725 OGAUVYVVFNDPQR-HSZRJFAPSA-N 495.189 6.308 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 8970350 VUIFIPYEBMRAJK-INIZCTEOSA-N 461.612 6.267 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)o1 9049707 BZTIVVLYRCDQLZ-YCRPNKLZSA-N 467.497 5.960 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3C)nc2c1 9064594 LOKNIJMPDGKSPB-UHFFFAOYSA-N 473.554 5.318 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cccc3ccccc23)nc2ccccc2c1=O 9128386 SRORTIJYENZRDO-UHFFFAOYSA-N 467.550 5.278 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1 9190372 NEJMJMMAEWHEGN-UHFFFAOYSA-N 457.603 5.542 0 40 JKAB COc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)n2)cc1 9206105 YDWYDFPSCXVTRP-UHFFFAOYSA-N 468.538 5.079 0 40 JKAB COc1ccc2nc(N(Cc3cccnc3)C(=O)C(c3ccccc3)c3ccccc3)sc2c1 9241573 FNUXRNYQETWPBI-UHFFFAOYSA-N 465.578 6.065 0 40 JKAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cccc(Br)c1 9250440 GPMYRAZCCDMOCH-UHFFFAOYSA-N 485.403 5.387 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3ccc(Cl)c(Cl)c3)c(=O)c3ccccc3n2C)cc1OC 9302938 AAXFSCSUHLDHFI-UHFFFAOYSA-N 483.351 5.782 0 40 JKAB CN(C)C(=O)[C@@H](Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1ccccc1 9368764 WZXOUDHRWUPDGG-NRFANRHFSA-N 450.514 5.134 0 40 JKAB COc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3N=C3C(O)=Nc4ccccc4N32)cc(OC)c1OC 9375551 GDQJVIDAYXMJJQ-DEOSSOPVSA-N 495.539 5.448 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)[C@@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 9428202 WNWNFRXSYJGROD-AREMUKBSSA-N 456.571 5.561 0 40 JKAB CCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@H](C)C3)cc21 9435807 IONSUDRYKTWKKR-HOTGVXAUSA-N 477.001 5.129 0 40 JKAB O=c1c2ccccc2n2c(SCc3ccc(Br)cc3F)nnc2n1-c1ccccc1 9585007 FFKMMAMMYLZKCD-UHFFFAOYSA-N 481.350 5.227 0 40 JKAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1 9779704 GPMXUFAHWIWBRV-UHFFFAOYSA-N 475.064 5.385 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NCCc1cccs1 9790184 KDMOGLQVUXRDTM-UHFFFAOYSA-N 455.008 5.100 0 40 JKAB Cc1ccc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccccc2)c(C)c1 9824617 PCTOJHHZAKAFJT-UHFFFAOYSA-N 480.586 5.894 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(oc3ccccc32)c1=O 9834267 DBUMZPRNHAJEAP-UHFFFAOYSA-N 475.957 5.825 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)N4CCCCC4)n2)Cc2c(ccc4ccccc24)O3)cc1 9859556 HNEFAWNPDSWFBE-UHFFFAOYSA-N 497.620 6.107 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)c(C)c1 9933751 PEUDOZXARXYKOJ-KRWDZBQOSA-N 489.530 5.693 0 40 JKAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 10111812 ZOAUBFDOFWRRLI-HXUWFJFHSA-N 480.630 5.065 0 40 JKAB CCCCN(Cc1ccccc1)C(=O)c1cc2cccnc2n(Cc2ccc(Cl)cc2)c1=O 10188173 YLWNARLYARGIDA-UHFFFAOYSA-N 459.977 5.541 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc(Nc3ccc(C)c(C)c3)s2)cs1 10212166 ZJOMRFXHZXNABM-UHFFFAOYSA-N 467.645 6.332 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)c1cccc(C)c1 10301001 XFIWJYQDOGTWIN-UHFFFAOYSA-N 492.519 5.165 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)cc1Br 12194982 MBCHHKPFHIHANW-OFNKIYASSA-N 469.766 6.353 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)Cc1ccsc1)c1ccc2c(c1)CCC2 12483088 PNHSFNOIYVVTSY-MUUNZHRXSA-N 472.654 6.003 0 40 JKAB c1ccc2c(c1)N[C@@H](C1=C(Sc3nc4ccccc4s3)CCCC1)n1c-2nc2ccccc21 12523858 HMQUKSQEBUAALQ-AREMUKBSSA-N 466.635 7.858 0 40 JKAB CN(C)c1cccc(NC(=S)N=P(N2CCCCCC2)(N2CCCCCC2)C(C)(C)C)c1 12524511 UYWUQTFEJWMPLF-UHFFFAOYSA-N 477.703 7.031 0 40 JKAB COc1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc4ccccc4c3)nn2C)cc1 12602722 XQQNMXJNPJOGGB-RWUBSVTLSA-N 495.627 5.248 0 40 JKAB biogenic,in-vitro COc1ccc(-c2nnc(S[C@H](C(=O)NC3CC3)c3ccccc3)n2-c2ccc(OC)cc2)cc1 12632962 GAKLLVNEBYQZHV-DEOSSOPVSA-N 486.597 5.064 0 40 JKAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(COc3ccc(Cl)cc3)n2C)cc1 12777792 FFUPCIRJVNVXPW-HNNXBMFYSA-N 472.998 5.006 0 40 JKAB CCc1cc2c(SCc3nc4scc(-c5ccc(C)s5)c4c(=O)[nH]3)ncnc2s1 12934158 KPUOBXPGWMGJDX-UHFFFAOYSA-N 456.643 5.881 0 40 JKAB CCOc1ccc(CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2C)cc1 12948424 MXXSCMLHRDHKEY-UHFFFAOYSA-N 458.967 5.029 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1cccc(SC)c1)c(C)n2C(=O)c1ccc(Cl)cc1 13000971 ICHNXEMLSWGAAI-UHFFFAOYSA-N 479.001 6.203 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C(C)=O)cc2)cc1 13025500 UAMLISVNFCNTJU-AREMUKBSSA-N 474.557 5.328 0 40 JKAB Cc1sc2nc(CSc3ccc(Br)cc3)nc(Sc3ncn[nH]3)c2c1C 13039333 QBDHLAKFXDPZPE-UHFFFAOYSA-N 464.439 5.632 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2=S)cc1 13072651 BFVVKJVJSDILLQ-UHFFFAOYSA-N 450.995 5.822 0 40 JKAB c1ccc2sc([C@@H]3CCCN3c3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)nc2c1 13096409 ZGABLQXWVONNJD-IBGZPJMESA-N 491.686 5.354 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N[C@@H]1CCCc2ccccc21 13115018 XFLHCVPIAXASHO-IIBYNOLFSA-N 483.037 5.520 0 40 JKAB CC(=O)Nc1sc2c(c1C(=O)O[C@@H](C)c1nc3scc(-c4ccccc4)c3c(=O)[nH]1)CCCC2 13146199 GLMFLRXHEJNKOK-ZDUSSCGKSA-N 493.610 5.468 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2cccs2)cc1 13497201 OZIPOESLNBAGTP-AREMUKBSSA-N 476.642 5.632 0 40 JKAB Cc1cc(C)c(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c(C)c1 13497804 VWPYEUJOQMHXKS-SANMLTNESA-N 461.631 5.444 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cc1cccs1 13497870 XERSOPXIHKWHDC-VWLOTQADSA-N 466.603 5.111 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498124 CQOKDNZQRRNDJA-VWLOTQADSA-N 466.578 5.272 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499550 WJVPWAHFTZXOKQ-DEOSSOPVSA-N 464.658 5.563 0 40 JKAB CCCc1nc2ccc(NC(=O)CCc3ccccc3)cc2c(=O)n1Cc1ccc(Cl)cc1 13513579 YZYHVWRPEZQZMQ-UHFFFAOYSA-N 459.977 5.622 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 13527598 LVXYEJYXYSEQGN-UHFFFAOYSA-N 499.680 7.421 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4ccccc4Cl)cc3c2)S(C)(=O)=O)cc1 13584180 UHGWMTPPXHNYPB-UHFFFAOYSA-N 485.030 6.082 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(C(C)(C)C)cc1 13670308 YXUSMHRJBQWKQF-KRWDZBQOSA-N 463.043 5.303 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13680095 PGZDGSOPLINCHD-GOSISDBHSA-N 483.461 5.606 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1 13944763 RYFQDSWDNKHJQC-OAQYLSRUSA-N 487.987 5.430 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc2c(c1)OCO2 13945828 MDOXSYFWAAIVKC-WYMPLXKRSA-N 493.512 5.379 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1 14184619 KLMFLEKDGOYFHX-UHFFFAOYSA-N 482.536 5.787 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3O)nc2c1 14270278 IJLSOXHOYKPFJY-UHFFFAOYSA-N 451.935 5.597 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1 14279213 TUCRVDOBRWDAKD-UHFFFAOYSA-N 496.405 5.266 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 14413074 STFDGEAIXRCLEC-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB Nc1c(C(=O)c2ccc(Cl)cc2Cl)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 16492638 PQMUGTSUBCVBMF-UHFFFAOYSA-N 467.299 7.102 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)N2C(=O)CCSC2=N1 16729338 PGUCAPWWZHVVBI-FQEVSTJZSA-N 461.370 5.387 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)NCc4ccc(Cl)cc4)nn3)s2)cc1 16838448 YNAKLQFYIHBTES-UHFFFAOYSA-N 497.045 5.646 0 40 JKAB CSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3cc(C)cc(C)c3)n2)cc1 16846502 NSLPSDVVQMISQG-UHFFFAOYSA-N 471.629 5.629 0 40 JKAB Cc1cc(Nc2ccccc2)nc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)n1 17013971 ULHJWXDIZHIJTI-UHFFFAOYSA-N 465.966 5.726 0 40 JKAB CCOc1ccc(Nc2nc(NCc3ccccc3OC)nc3c2cnn3-c2ccccc2)cc1 17308037 PMZKONRQWQFHNP-UHFFFAOYSA-N 466.545 5.579 0 40 JKAB COc1ccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccccc2Cl)cc1 18191803 VDJWBROIPJHOBR-KGENOOAVSA-N 485.765 5.521 0 40 JKAB Cc1cc(C)c(N2CCN(C[C@@H](O)COc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)c1 19879925 GDWCODCVQCZQAA-AREMUKBSSA-N 493.047 5.058 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1 19898540 ZFBSGIZQGPAFFA-QHCPKHFHSA-N 475.976 5.634 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1cc(C(F)(F)F)ccc1Cl 19927925 AEVRFWMLBUQHMV-UHFFFAOYSA-N 491.720 5.637 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 20020007 MCLYOIDMKJOYIG-LJQANCHMSA-N 484.643 5.082 0 40 JKAB Clc1cc2c(cc1CSc1ccnc(SCc3cc4c(cc3Cl)OCO4)n1)OCO2 20120544 YJTZHJXMNTUVDM-UHFFFAOYSA-N 481.382 5.825 0 40 JKAB Clc1ccc(-c2nc3ccccn3c2CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 20366645 JIQHLIBCYVTGIR-UHFFFAOYSA-N 471.819 6.284 0 40 JKAB Cc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2c3ccc(F)cc3CC[C@@H]2C)cc1 20418881 MTJROJRWVUAYCZ-KRWDZBQOSA-N 469.607 5.473 0 40 JKAB Cc1cccnc1N(C(=O)c1ccccc1Br)C(=O)c1ccccc1Br 20419217 YRAQGLREYHMQHL-UHFFFAOYSA-N 474.152 5.402 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccccc2)cc1 20453785 FKKRUZJRQUNVLM-SANMLTNESA-N 480.630 5.184 0 40 JKAB CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(c3ccccc3)Nc3nc4ccccc4n32)cc1OC 20633427 ZLDCBCAHNUATDR-HHHXNRCGSA-N 483.568 5.823 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20714098 GXNCJWSTDKKJAO-AREMUKBSSA-N 459.977 5.354 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 21595870 XVBHDMVEUSKMQW-UHFFFAOYSA-N 485.672 6.102 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2cccc(Cl)c2C)cc1 22277770 ZFHDSYUZLYEUOK-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccc2ccccc12 22717697 WSQILFZCSOLSHJ-UHFFFAOYSA-N 480.637 5.289 0 40 JKAB Cc1ccnc(SCc2cc(=O)[nH]c(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)n2)n1 22745895 QDOZSSWNIQDCRV-UHFFFAOYSA-N 487.976 5.168 0 40 JKAB COc1ccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1Cl 23125777 PPAWSBVSLAYLDQ-UHFFFAOYSA-N 471.387 5.141 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1cccc(Br)c1 28208730 BJQXZVWYPXXJNK-UHFFFAOYSA-N 499.430 5.162 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)C(c1ccccc1)c1ccccc1 32116665 PSAAKCPIMQIAFG-UHFFFAOYSA-N 499.364 6.734 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](C)S[C@@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)c1 32854123 ZSWMFEYDJMGWQA-GJZGRUSLSA-N 453.589 5.683 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1Cl 32981773 RYFVFKDCVFFEPX-UHFFFAOYSA-N 458.967 5.415 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1 33438645 NOWBLQFXHUWZNY-UHFFFAOYSA-N 482.831 5.147 0 40 JKAB O=C(Cn1cc(C(=O)COc2ccccc2)c2ccccc21)Nc1cc(Cl)cc(Cl)c1 33613492 QCDFEIVTDUXWLO-UHFFFAOYSA-N 453.325 5.849 0 40 JKAB Cc1ccc(C(=O)Oc2ccccc2/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N=C2O)cc1 33663080 AEGYDZUPBUBCBO-MOSHPQCFSA-N 494.425 5.740 0 40 JKAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4c(C)cc(C)cc4C)c3c2=O)cc1 35400071 YDHOIQVOWBRCAU-UHFFFAOYSA-N 494.595 5.280 0 40 JKAB CCOc1ccc(N(Cc2cccs2)c2ncnc3c2cnn3-c2cc(C)ccc2C)cc1 35681884 GJPHFQPAYLOYHX-UHFFFAOYSA-N 455.587 6.231 0 40 JKAB OCCn1ncc2c1CCC[C@H]2Nc1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12 36396655 NCMCGTBUQWIJDT-HXUWFJFHSA-N 468.586 5.099 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1ccccc1)Nc1ccc(Cl)cc1 44086131 NMYFVHOYJVJTLG-UHFFFAOYSA-N 498.833 6.686 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1C 44886005 CBRNLRMDZPTTFA-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 44899845 XOOSTGCFZMOVQA-HSZRJFAPSA-N 456.995 5.111 0 40 JKAB CC(C)Oc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3cccc(Cl)c3)n2)cc1 49001808 ZMJWLOHKLRDJFR-UHFFFAOYSA-N 490.006 5.731 0 40 JKAB COc1ccc(CCC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(C)cc4C)c3)cc2)cc1 49422004 PZXKWCJKEKWDGW-UHFFFAOYSA-N 482.584 5.380 0 40 JKAB CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(C(C)C)cc2)c1 57222925 ANULNORHJWTNMG-UHFFFAOYSA-N 485.628 5.561 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 57316213 XGEKHZUXZBOGNV-UHFFFAOYSA-N 489.999 7.207 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)cc1C 57489505 PXUFFTUNEZZAKN-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 59559206 LGGJFSZQQWZKHE-UHFFFAOYSA-N 486.015 6.076 0 40 JKAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc3c(c2)CCCN3Cc2ccccc2)c1 62592075 GQWTVCCPZDEEJE-UHFFFAOYSA-N 483.641 5.898 0 40 JKAB CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn([C@H](C)OCC)n2)cc1 65740880 SIUCBZKBNAMBCG-SFHVURJKSA-N 493.011 5.615 0 40 JKAB in-vitro CN(C(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1)c1cccc(Cl)c1 67217573 WJHRKULFUNEAFN-UHFFFAOYSA-N 476.048 5.171 0 40 JKAB Cc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2cccc(C)n2)c(C)c1 67294682 XQXSOGWFCVQFTN-PNHLSOANSA-N 462.347 6.000 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccccc2OCC)cc1 71328030 XINIKAUNYFHYPW-UHFFFAOYSA-N 453.608 5.573 0 40 JKAB CCOC(=O)c1cc(C(=O)O)cc(-c2ccc(/C=N/Nc3ccc(Br)cc3)o2)c1 96258757 FRIZXCDNVZTGHS-FSJBWODESA-N 457.280 5.030 0 40 JKAB CC1=NN(c2ccc(C)cc2)C(=O)[C@H]1C(c1ccccc1)[C@H]1C(=O)N(c2ccc(C)cc2)N=C1C 100927475 WIGPEUXUNPHFLE-ZVBBVAIHSA-N 464.569 5.465 0 40 JKAB Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)c2)cc1C 102099235 KAEGWTLQBQGRIQ-LPPUWEFUSA-N 453.538 5.596 0 40 JKAB O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102139741 YLVSCTKXHHFUEK-HCKQMYSWSA-N 491.543 5.042 0 40 JKAB COc1cccc([C@@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 102707698 JAKSDEKBLIRJKK-YPAWHYETSA-N 469.324 5.053 0 40 JKAB CCCC[C@@H](CC)[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1 102750252 TUOGVVHZFULDKU-XUFNMVPLSA-N 471.395 5.344 0 40 JKAB COc1ccc(OC)c([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)c1 102876257 SJQQUQKIAOQMKQ-MUUNZHRXSA-N 482.580 6.810 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 107041770 PWJOQBQWBGQEIC-UHFFFAOYSA-N 466.792 7.245 0 40 JKAB CC(C)(C)c1cc(CCc2nnc(SCc3ccc(Cl)cc3)o2)cc(C(C)(C)C)c1O 111903952 NAJGHNANWPPCDW-UHFFFAOYSA-N 459.055 7.101 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Cl 139143686 GQHBIGUVINZKAC-UHFFFAOYSA-N 477.266 5.221 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 205657969 YVILUQZVXIWMMG-AUEPDCJTSA-N 479.941 5.884 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1c1cccc(Cl)c1 210198661 CKRUBIKMHKIZAM-WQRHYEAKSA-N 460.736 6.603 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccc(F)cc1 214256372 OUEYNSUVWXMFSR-LPYMAVHISA-N 453.922 6.295 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccc(OC)cc1 216187232 LAUDBGWJMPHKJW-DEOSSOPVSA-N 487.021 5.196 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 222609016 PXPYFKTZDYBLRU-OAQYLSRUSA-N 495.458 5.153 0 40 JKAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)c(Br)c(Cl)c1O 222687648 PVQWDRHQUVOMGA-CNOZUTPLSA-N 482.831 5.581 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 222825203 UJYPOCXPPFYXFM-OAHLLOKOSA-N 453.435 5.418 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc2C)c1 222933708 FELXCGKODLVGDT-OAQYLSRUSA-N 476.642 5.782 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 223016593 LUCFJNWPRFJWFA-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB Cc1ccccc1N(CCCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O 223161408 SFYJXVCVQBWDNR-UHFFFAOYSA-N 472.994 5.626 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 223406538 XLSOARUKBZCYAE-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 223685022 VHTLZBHVEWNACT-DEOSSOPVSA-N 485.411 5.148 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223730964 HDIPCYZJUZXWBU-AREMUKBSSA-N 497.466 5.929 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223877029 BYEXROSANVJXMR-LBPRGKRZSA-N 462.204 5.396 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 223887552 NUHMCYVDGBOTMY-LOSJGSFVSA-N 496.665 5.725 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 223891217 GKLCPALIYAOKPL-JOCHJYFZSA-N 465.421 5.268 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223904001 JOUYKIAHNVQGAU-GOSISDBHSA-N 493.500 6.011 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)ccc1NC(=O)C(C)C 224086538 JFSXBZXEJPEPST-IZZNHLLZSA-N 499.640 5.604 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1C 224122432 LEURFERFANLJJD-MHZLTWQESA-N 495.044 5.540 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 224146361 UUEDNIUCYDPTNE-MHZLTWQESA-N 492.660 5.534 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 224200962 JKQGTZLYGUAWCG-RRPNLBNLSA-N 452.627 6.034 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224280523 QOZOFAJRQAOQHR-NDEPHWFRSA-N 486.656 5.491 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)cc1 224287070 FCBBCNMDZXVARE-UIOOFZCWSA-N 482.609 5.453 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)c1 224317439 VVIKOFLTVGUZHC-FTJBHMTQSA-N 474.029 7.097 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 224412516 JKALKVLJJBNPSD-PKTZIBPZSA-N 459.502 5.356 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)ccc1Cl 224443465 HKOVAUWKUITZHQ-BJKOFHAPSA-N 462.981 6.150 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)c1 224544421 FVXWGHALPXOUFP-ZEQRLZLVSA-N 494.041 6.665 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccn(C(C)C)c3)cc2)cc1 224695156 IZQMHXYGHWGQRT-SXOMAYOGSA-N 468.626 6.742 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 224785765 TUITUPNBMADMPT-SFHVURJKSA-N 481.058 5.261 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 224799055 XAQJKMKQYCSHKG-HSZRJFAPSA-N 463.449 5.732 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224866408 AUUIASAQXUBYFO-HHHXNRCGSA-N 488.603 5.212 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(F)c1 224877342 HLXDEYIVCFHSFW-DHIUTWEWSA-N 464.953 5.548 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N[C@H](C)c3ccc(Cl)cc3)o2)c(OC)c1 224938779 KWEUYNKKOCNJLM-MRXNPFEDSA-N 462.933 6.170 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225087911 LMLZTNBLRNLNSL-AREMUKBSSA-N 497.466 6.009 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225198409 VAZHCNRUUXOGFD-FGZHOGPDSA-N 477.048 6.194 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 225361309 ICQKVHJAHOAOFU-QFIPXVFZSA-N 479.448 5.829 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 225462494 RACZFECSVCRFIJ-MHZLTWQESA-N 492.660 5.615 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225513820 BVMOXEUJEFTGDK-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1 225923235 MMZICXWFOALEOU-GASCZTMLSA-N 490.460 6.012 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCC(COc3ccc(F)cc3)(CC(=O)N3CCCCC3)CC2)cc1 257203011 AOHKGLIXXZCHAY-UHFFFAOYSA-N 494.651 5.827 0 40 JKAB Cc1cc(Oc2ccccc2F)nc([C@H]2CCCCN2C(=O)c2ccccc2Cn2ccnc2)n1 257229581 FYQMKPYVUUOMHY-HSZRJFAPSA-N 471.536 5.329 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@@H](c4nccnc4Oc4ccccc4)C3)CCOCC2)cc1 257277139 NWPIKIVZMFRQHM-JOCHJYFZSA-N 457.574 5.032 0 40 JKAB O=C(c1ccc(Cl)c(N2CCCCC2)c1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 257281508 OPODRIDXWSMQDS-HXUWFJFHSA-N 464.009 5.210 0 40 JKAB O=C(O)COc1cc(F)c(F)cc1-c1cc(-c2ccc(F)cc2)n(CCc2ccccc2)n1 257326685 WYEUUFCEDCWYBP-UHFFFAOYSA-N 452.432 5.341 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3C)ccc2C)c1 408545680 MGMOPVQNCRTVFR-UHFFFAOYSA-N 482.671 5.384 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1NC(=O)c1ccccc1F 408558793 TYPSQAASEGKZKN-UHFFFAOYSA-N 493.354 5.040 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3o2)cc1 408574508 RMOBXMNKMZABTD-DTQAZKPQSA-N 479.561 6.590 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)c1 408578737 LUCFQNZELXBWIF-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2cccc(C(=O)Nc3ccc(C)cc3C)c2)CC1=O 408639390 FYSAFLITQSHTME-XMMPIXPASA-N 483.612 5.672 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408679023 HRMPXEFTOJFMCL-NRFANRHFSA-N 476.957 5.384 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2ccc(Cl)cc2)cc1 408699624 VHIKOUALCQKLTO-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 408738932 XEBSSWXKZPWYIO-QFIPXVFZSA-N 497.576 5.743 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NC(C)C)cc1 408778415 UHSBLTVFALVORE-UHFFFAOYSA-N 456.995 5.182 0 40 JKAB CCCc1sc(NC(=O)c2ccccc2Br)nc1-c1ccc(Br)cc1 408830461 YKJKMGUBJLOEIO-UHFFFAOYSA-N 480.225 6.540 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C/c1ccc(OC(=O)c2ccc(F)cc2)cc1 408991069 YYBJDEOJLKHVEG-UDWIEESQSA-N 466.262 5.152 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1 409015243 OJPPQEVWACWYSZ-GFCCVEGCSA-N 452.363 5.810 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cc2Br)cc1 409033269 KNSAYFRHZLHYTM-JCMHNJIXSA-N 493.426 5.941 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)N(CC(=O)OC)C2=S)cc1 409056751 IAMYGUMCQLNVNW-STZFKDTASA-N 480.973 5.310 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(OCc2ccccc2F)c(Cl)c1 409081972 RFIDXXDCFYLIKS-STZFKDTASA-N 458.986 5.791 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C(=O)N1c1cccc(Cl)c1 409103009 CIRNBPIEBXLMAA-BUVRLJJBSA-N 472.903 6.309 0 40 JKAB Clc1cccc(COc2ccc(Br)cc2CNc2ccc(Oc3ccccc3)cc2)c1 409119668 TZMDEZJDUDEGRW-UHFFFAOYSA-N 494.816 8.086 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)o2)c(C)c1 409138490 CPNDKHCGDIVQDY-XQNSMLJCSA-N 461.539 5.711 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OCC 409173813 KLTPFFJOXPBKET-STZFKDTASA-N 488.993 5.593 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409179876 OVZVEMFQYZINKZ-ZAUZBPKXSA-N 477.435 7.220 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OCC(C)C 409183918 WLBABESRUWEHNT-UUYOSTAYSA-N 468.575 5.022 0 40 JKAB CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1Cl 409242335 QWPXCNOZDKQABS-LICLKQGHSA-N 481.357 5.076 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)cc2)C1=O)Nc1cccc(F)c1 409243684 ZLYQTJRVEABARB-WSDLNYQXSA-N 480.492 5.219 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)sc(C)c1C 409273883 MNSGBLDCAXTJFQ-UHFFFAOYSA-N 485.418 5.364 0 40 JKAB CC1=C(C(N)=O)[C@@H](c2cccc(Cl)c2Cl)NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=N1 409337937 ZUYNWQPKCQEODE-LJQANCHMSA-N 497.835 5.087 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409354955 AWEUVVQGAPSFOT-DEOSSOPVSA-N 493.677 5.588 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1C)c1ccc(C)cc1 409390644 UQTHZNHEBVBKSI-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB O[C@]1(COc2ccc(Cl)c(Cl)c2)CCCN(Cc2cccc(OCCn3cccn3)c2)CC1 585270624 HCXHGWMRUOZNOM-RUZDIDTESA-N 490.431 5.065 0 40 JKAB O=C(NCc1ccncc1)Nc1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c1 589975670 CIHYPNHXVPSBHC-UHFFFAOYSA-N 488.551 5.508 0 40 JKAB COc1cccc(CNC(=O)c2ccc3c(c2)CN(CCC(C)C)CCCCCCCN3C(C)=O)c1 643572772 HTINWESGBIDBCV-UHFFFAOYSA-N 493.692 5.790 0 40 JKAB CCN1CCCCCCCN(C(=O)Cc2ccccc2C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583279 NMWOYDLMWDORKZ-PXJZQJOASA-N 490.688 6.183 0 40 JKAB CC1(C)CCC[C@](C)([C@@H]2CC[C@@]3(C)[C@H]2[C@@H](O)C[C@H]2[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4[C@@H](O)C[C@@]23C)O1 2061000852 QFJUYMMIBFBOJY-KOESHRKVSA-N 476.742 5.712 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)COc3cccc4ccccc34)cc2)CC1 623824 GRYQLBYTCTWFMX-UHFFFAOYSA-N 479.580 5.128 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)Nc2ccc(C)cc2C)c1C 871311 QVTFJPVOADVTCG-UHFFFAOYSA-N 466.559 5.038 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc(Cl)c3)n2)cc1 890609 LFVFBSFNNRVONT-UHFFFAOYSA-N 453.873 5.555 0 40 JKAB Cc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2c(=O)n1Cc1ccccc1Cl 930659 CNXCRECQXOUDPO-UHFFFAOYSA-N 453.329 5.704 0 40 JKAB Cc1cccc(Oc2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)cc2)c1 990717 RXADYGPFPHCNAS-QYVZARNFSA-N 457.529 6.184 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)sc2c1CC[C@@H](C)C2 996563 FGMGRSQIYTZZBH-CQSZACIVSA-N 460.555 6.028 0 40 JKAB CC(C)c1ccc(-c2noc([C@@H]3CCCN(C(=O)c4ccccc4Br)C3)n2)cc1 1360148 UMAPPHQTZJFFHA-GOSISDBHSA-N 454.368 5.642 0 40 JKAB COc1ccc(NC(=O)C(C)(C)N(C(=O)C[C@H]2[C@@H](c3c(C)[nH]c4ccccc34)C2(C)C)C2CC2)cc1 1414658 BAVHRWRIJAJSBH-HOFKKMOUSA-N 487.644 6.023 0 40 JKAB Cc1ccc(S(=O)(=O)N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)c2ccccc2C)cc1 1471054 DRKBRLZDJOZSAM-QHCPKHFHSA-N 484.621 5.668 0 40 JKAB O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1F 1769926 OKBIZEXRZLGBHH-UHFFFAOYSA-N 468.887 5.341 0 40 JKAB CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(Cl)cc1 2061267 GAOJJVMGPJZUIT-UHFFFAOYSA-N 463.939 5.093 0 40 JKAB COc1ccc(OC)c(NC(=O)c2cc(-c3ccccc3)nc3c(C)cc(Br)cc23)c1 2079549 LIFWLSDRRJUTOO-UHFFFAOYSA-N 477.358 6.242 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2088767 PYXQKWSDNHAMKI-UHFFFAOYSA-N 455.714 6.709 0 40 JKAB COc1ccc2c(COc3ccc4c(=O)c(-c5ccc(Cl)cc5)coc4c3)cc(=O)oc2c1 2095314 TXDHLNCUWNJPLQ-UHFFFAOYSA-N 460.869 5.807 0 40 JKAB biogenic COc1ccccc1-c1cnc(N)nc1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1O 2208864 GBCOBRZKXDKMMG-UHFFFAOYSA-N 468.340 5.993 0 40 JKAB biogenic Cc1cc(C)cc(-n2c(N)c(C(=O)NCc3ccccc3Cl)c3nc4ccccc4nc32)c1 2256407 XKVFGCTUXMGXNX-UHFFFAOYSA-N 455.949 5.356 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2Cc2ccco2)cc1 2449316 YIZPYZFDNNIKBJ-UHFFFAOYSA-N 462.575 5.154 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)c3ccc4c(c3)-c3ccccc3C4)nc3ccccc3c2=O)c1 2617333 JCOXVNIDRLKNSU-UHFFFAOYSA-N 488.612 6.549 0 40 JKAB CCOc1ccc(-n2c(SCCOc3ccccc3F)nnc2-c2c[nH]c3ccccc23)cc1 2636127 XUWZYVVSUBLIEK-UHFFFAOYSA-N 474.561 6.125 0 40 JKAB COC(=O)c1ccc(COC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)o1 2646989 BRFNYHHESFQEQE-UHFFFAOYSA-N 466.287 5.401 0 40 JKAB O=C1CN(C(=O)c2cc(Cl)ccc2Cl)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 2724409 MWNLZDKWLYXMGW-NRFANRHFSA-N 490.184 5.940 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3205454 OAXGUYWTGTUJTF-UHFFFAOYSA-N 482.052 5.342 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(Cl)c3)nnc2-c2cccc(C)c2)cc1 3293848 OCRRSPDRLQSAQV-QGZVFWFLSA-N 479.005 6.024 0 40 JKAB CCC[C@@H](CNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)c1ccc(Cl)cc1Cl 3302409 AMQJYJBCMKXNLM-AWEZNQCLSA-N 489.428 6.317 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/Nc3ncnc4sc(C)c(C)c34)c3ccccc3C2=O)c(C)c1 3342922 BRNGQRZEJVFACY-UDWIEESQSA-N 454.555 5.565 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)Cn3c(C)nc4ccccc43)cc12 3628270 JUUGXKMZIHZOFB-QHCPKHFHSA-N 497.595 5.522 0 40 JKAB O=C(Oc1ccccc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cc(Cl)ccc1Cl 3654087 YJFVTCNQEKYABN-UHFFFAOYSA-N 496.349 5.556 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccccc3)nc3c(C)cc(Br)cc23)cc1 8383477 PLNUTAZRBXRSQG-SFHVURJKSA-N 488.381 6.709 0 40 JKAB Cc1ccc(C)c(NC(=O)c2cc(-c3cccs3)nc3c(C)cc(Br)cc23)c1 8384118 HGRWUGKJPDQZEZ-UHFFFAOYSA-N 451.389 6.903 0 40 JKAB C[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(Br)cc4)c4ccccc43)c2C1 8438998 OXGDOACFLFJOIF-AWEZNQCLSA-N 470.388 6.274 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc(Cl)c(NC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c2)c1 8452528 CTCJYIZZMUYSLF-HXUWFJFHSA-N 463.021 7.150 0 40 JKAB CCc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 8606316 PUIZWYGYQWGEIV-VWLOTQADSA-N 457.501 5.291 0 40 JKAB Cc1cccc(C)c1OCCCn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 8759641 UMOAGWBBFPFETM-NRFANRHFSA-N 457.549 5.782 0 40 JKAB O=C(Nc1cccnc1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8777074 XDRCRBJJSYRGKU-SFHVURJKSA-N 458.949 5.099 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810522 CGBVIEOMFSXXHL-UHFFFAOYSA-N 467.349 5.802 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(Br)cc4)cc3O)oc2c1 8833317 XEZAPGFBTWWEMP-UHFFFAOYSA-N 482.359 5.398 0 40 JKAB CC(C)(C)OC(=O)N1CCC(c2nnc(SCc3cccc(Br)c3)o2)CC1 8844286 ZITVJJXIBJNXAI-UHFFFAOYSA-N 454.390 5.239 0 40 JKAB CCCc1oc2c(cc(NS(=O)(=O)c3cccc4cccnc34)c3ccccc32)c1C(=O)OCC 8859988 DOSSTCWTHCLPRR-UHFFFAOYSA-N 488.565 6.064 0 40 JKAB CC(C)CCC[C@H](C)NC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 8871085 AKESEWOJNXPTBP-HNNXBMFYSA-N 484.431 6.407 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1 8902097 PVPJWFVAYOSHOY-UHFFFAOYSA-N 496.007 5.210 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)cc1 8916773 IZMYTOJUVZLPMC-UHFFFAOYSA-N 487.895 6.075 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1nnc(-c2ccccc2SCc2ccccc2F)s1 8927502 GUGQPSVSULKVEJ-UHFFFAOYSA-N 470.982 6.934 0 40 JKAB Cc1ccccc1-n1c(/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)nc2ccccc2c1=O 8951229 BXNSAJNTQIMRCI-PLRJNAJWSA-N 469.544 5.782 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C)cc3Cl)nc2c1 9190440 GNFUKNCVQLFBEC-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238071 XAXIOQMKNZJONV-YADHBBJMSA-N 476.005 5.613 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1C 9305607 GDECKXXVORAKSQ-UHFFFAOYSA-N 454.905 5.676 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1CCCCCCOc1ccccc1 9345284 MEHXOQBWHQFDTA-UHFFFAOYSA-N 477.402 6.465 0 40 JKAB CCCCSc1nnc(CNC(=O)c2ccccc2C(F)(F)F)n1-c1ccc(F)cc1 9369029 DYIBRIGXIPGSRX-UHFFFAOYSA-N 452.477 5.247 0 40 JKAB CCCOC(=O)c1ccc(Oc2coc3cc(OCc4cc(C)ccc4C)ccc3c2=O)cc1 9429171 GTHYWFCNKHKMEX-UHFFFAOYSA-N 458.510 6.348 0 40 JKAB biogenic C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4s3)cc2)C1 9445466 SKXBLEZVTQBTBR-SFHVURJKSA-N 491.638 5.636 0 40 JKAB CN(Cc1ccsc1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 9446688 OVXDAGMTEKPNFU-UHFFFAOYSA-N 458.996 5.052 0 40 JKAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3c(F)cccc3Cl)C2)cc1 9495100 BBLGCTGKCHIJJP-LJQANCHMSA-N 491.997 5.294 0 40 JKAB Cc1nc(Cc2nnc(SCC(=O)c3cc(C)n(CCc4ccccc4)c3C)o2)cs1 9498335 APOKFBVVNWQMIM-UHFFFAOYSA-N 452.605 5.061 0 40 JKAB Cc1ccc(-n2cc(-c3ccc4c(c3)OCO4)nc2SCC(=O)Nc2cc(F)ccc2F)cc1 9529487 ULCFLGQQMRIXKX-UHFFFAOYSA-N 479.508 5.585 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)nc2c1oc1ccccc12 9588791 GNJWQXCQLRYVNT-UHFFFAOYSA-N 485.956 5.863 0 40 JKAB COc1cccc(-c2nc(SCC(=O)Nc3nccs3)c(-c3ccc(Cl)cc3)[nH]2)c1 9674142 PUEGILBUCSDHFF-UHFFFAOYSA-N 456.980 5.593 0 40 JKAB Brc1cc2c(c(CSc3nncn3-c3ccccc3)c1)O[C@H](c1ccccc1)OC2 9703784 YAGJNVVPNMWYAF-JOCHJYFZSA-N 480.387 5.930 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-n1cccc1)Nc1ccc(OC(F)F)cc1 9738263 BOYDJFKFFCYKQD-UHFFFAOYSA-N 475.908 5.044 0 40 JKAB C[C@H]1C[C@H](C)CN(C(=S)SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)C1 9846902 IEPRGMGODAQGHP-ROUUACIJSA-N 465.644 5.943 0 40 JKAB O=C(CCc1ccccc1)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 9847079 QATPYALNZXCFHK-UHFFFAOYSA-N 480.399 6.082 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1ccc(C)c(NC(=O)c3ccco3)c1)CC2 9983966 ZONXAFGLOIIEMZ-NDEPHWFRSA-N 496.563 5.645 0 40 JKAB CC(C)c1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10434355 JIPSXDSUQMCZMZ-UHFFFAOYSA-N 491.440 6.335 0 40 JKAB Cc1cc(C)n(-c2ccc(S[C@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)nn2)n1 11139854 SLJLHUJARDFNGJ-GFCCVEGCSA-N 455.893 5.071 0 40 JKAB O=C(Nc1ccc(C2(c3ccc(NC(=O)C4CCCCC4)cc3)CCCCC2)cc1)C1CCCCC1 12600202 MEOQRGVPCYWHAW-UHFFFAOYSA-N 486.700 7.974 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](NCc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1 12780975 WCFWNWRJRMHICJ-XMMPIXPASA-N 466.965 5.288 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)N[C@@H](C)c3ccccc3)[C@@H]2c2ccccc2OC)cc1 12800220 CKFRJTNXJPFARY-SZJUTTIESA-N 458.558 5.066 0 40 JKAB COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)c(OC)c1 13059826 VSQMAKSOGKXJRX-GOSISDBHSA-N 493.581 5.171 0 40 JKAB Cc1ccccc1-n1c(-c2cccnc2)nn(CN2CCC[C@@H](c3nc4ccccc4s3)C2)c1=S 13071759 AYWNLQCUSFTHAW-OAQYLSRUSA-N 498.681 6.221 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 13098963 IAGHHEMESNPJEL-UHFFFAOYSA-N 473.642 5.120 0 40 JKAB Cn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 13117000 IQHZCDGBHWGBBZ-CQSZACIVSA-N 471.677 5.056 0 40 JKAB CC(C)C(=O)N[C@H](n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl 13208746 RKRLFUXBLVROIV-GOSISDBHSA-N 456.826 5.970 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccc(-c2nc3ccccc3o2)c1 13362022 ZULPXMSCYADABI-UHFFFAOYSA-N 451.320 6.053 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1 13498306 AYDOTTSWKKPUMC-MHZLTWQESA-N 474.626 5.635 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2cc(CC)ccc2[nH]c1=O 13499247 OHAPSAZKOYNAIS-AREMUKBSSA-N 488.636 5.719 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499464 KDEVCYNOSNVROT-VWLOTQADSA-N 474.609 5.383 0 40 JKAB COc1ccc(OC)c([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(F)c2)c1 13502195 VAPJJDYXGNXTIB-AREMUKBSSA-N 491.563 5.075 0 40 JKAB CCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(C(F)(F)F)c5)o4)c(=O)n3n2)cc1 13514367 WBOQOXPFNUWOBX-STZFKDTASA-N 497.498 5.433 0 40 JKAB O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(OCc2ccccc2)cc1 13635347 UVWUTIOFLFQFOI-UHFFFAOYSA-N 454.913 6.980 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc45)[C@@H]3C2=O)cc1 13658307 ROOIBETVYZGEJE-QKDODKLFSA-N 464.521 5.290 0 40 JKAB Cc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2)cc1 13662005 PCZCNEKUMGUIQX-AWNIVKPZSA-N 498.751 6.123 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccccc1Cl 13804517 WBDIAXBKOXAATE-UHFFFAOYSA-N 464.978 6.142 0 40 JKAB Cc1cc(C(=O)Nc2ccccc2C(=O)O)ccc1NC(=O)COc1ccc(C(C)(C)C)cc1 13945753 GPPNHSKMVLXQIK-UHFFFAOYSA-N 460.530 5.261 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)c2C(N)=O)C1 13953799 OBDVWSSFBPNTKD-OMDQHUAHSA-N 451.419 5.957 0 40 JKAB Fc1ccc(-c2nn(Cc3ccc(Cl)cc3Cl)c(-c3ccc(F)cc3)c2Br)cc1 13960781 YCNVSOWXFLPPHI-UHFFFAOYSA-N 494.166 7.613 0 40 JKAB Clc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1 14128799 DLFGWVUBHOBMHW-LJAQVGFWSA-N 474.995 7.548 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=O)COc4ccc(C5CCCCC5)cc4)c3C)nc2c1 14272376 BCVULJXNGDMNJA-UHFFFAOYSA-N 468.597 7.485 0 40 JKAB O=C(Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1)c1cccnc1 14277604 BJDMWGDEAKYGLC-UHFFFAOYSA-N 489.192 6.136 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)c3)oc2c1 14277890 URJORCFHIFRRMH-UHFFFAOYSA-N 497.765 8.276 0 40 JKAB CC1(C)C[C@@](C)(c2ccccc2)c2cccc3c2N1C(=O)[C@]31SCC(=O)N1c1ccccc1 14671863 ZTGXDGPTYCSGSZ-WUFINQPMSA-N 454.595 5.454 0 40 JKAB O=C(Nc1cccc([C@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)c1)c1ccccc1Cl 15250843 DRLBSCHIUKBHRH-FQEVSTJZSA-N 459.855 5.721 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 15946548 JYFIQDZLEXXYOU-QGZVFWFLSA-N 469.651 5.194 0 40 JKAB COc1ccc(C2=NN(c3ccc(Cl)c(Cl)c3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1 16044449 MVLFWXKDRGCKNG-JOCHJYFZSA-N 457.357 6.375 0 40 JKAB CC(C)c1ccc(NC(=O)NC[C@@H]2CCC[C@@H](CNC(=O)Nc3ccc(C(C)C)cc3)C2)cc1 16575914 WOQVJCKHSOARRR-FGZHOGPDSA-N 464.654 6.683 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)cc1C 17206666 SKLXEQVBSYTQBH-UHFFFAOYSA-N 456.930 5.584 0 40 JKAB O=C(NC[C@H]1CCC[C@@H](CNC(=O)c2cc(F)c(F)cc2Cl)C1)c1cc(F)c(F)cc1Cl 18060118 ZOPBIJFLOURGBT-TXEJJXNPSA-N 491.312 5.516 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 19932652 XRTRFJQSJFDIKT-QHCPKHFHSA-N 489.062 6.267 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 20050684 DKULAPPZKPKHEM-QHCPKHFHSA-N 456.995 5.187 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)c(C)c1 20449736 RDHMHVIXORBOJP-GOSISDBHSA-N 452.551 5.143 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 20487942 VEHZZHNERBEAHL-UHFFFAOYSA-N 454.617 5.249 0 40 JKAB C[C@@H]1CCCN(Cc2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1 20489577 VXEXBRDNLVNRKP-RUZDIDTESA-N 467.657 5.466 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20493421 UFAKVOOREHFDFZ-LJQANCHMSA-N 487.021 5.120 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(-c4ccccc4Br)o3)cs2)cc1OC 23973385 SJVNQYOIHZZSCX-UHFFFAOYSA-N 490.404 5.932 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)ccc21 24610175 YGUXKCDXEQGSOD-UHFFFAOYSA-N 493.604 5.134 0 40 JKAB COc1ccc(CCn2c(S[C@H]3CCCCCC3=O)nc3sc4c(c3c2=O)CCC4)cc1OC 25052006 FQCXNIWNXSKFAF-QFIPXVFZSA-N 498.670 5.201 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)o2)ns1)c1cc(-c2ccc(Cl)cc2)on1 28405300 FRZVBOFNZKYKIH-UHFFFAOYSA-N 451.689 5.121 0 40 JKAB CC(=O)N(c1ccccc1)c1nc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cs1 28922860 QHNVYLWAXCRKMA-QHCPKHFHSA-N 458.518 5.738 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1 30755908 XCPQKFYTXNIIGT-QFIPXVFZSA-N 456.995 5.658 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCSCc3ccccc3)c2)cc1 30756993 LEJOVYXEAWDFQZ-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB O=C(Cn1c(COc2ccc3ccccc3c2)nc2ccccc21)Nc1cc2c(cc1Cl)OCO2 32810294 ZLXXYYDPOHYNSW-UHFFFAOYSA-N 485.927 5.789 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OC 33726297 KOKQGMVWOVPXBT-AKGOGDBKSA-N 475.994 5.950 0 40 JKAB CC(=O)Nc1cccc(OCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)c1 33733953 HROWYBXYZAFKRX-BKIZBIRHSA-N 491.638 5.970 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)o1 34720733 YKGRPBBQRNZHIZ-UDWIEESQSA-N 485.970 6.107 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1 35288790 PUJNZHZKECTQRA-NDEPHWFRSA-N 479.580 5.383 0 40 JKAB CCOc1cc(NC(=O)c2cccc(Cl)c2)c(OCC)cc1NC(=O)c1ccc(Cl)cc1 35288808 TZIGCPROYNVYAK-UHFFFAOYSA-N 473.356 6.295 0 40 JKAB COC(=O)c1c(O)cccc1/C=C/C=C/C=C/C=C/C=C/C=C/c1cccc(O)c1C(=O)OC 35973531 LUDSVYCNLLQLHH-LHXOBMNPSA-N 458.510 5.622 0 40 JKAB COc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(C(F)(F)F)c3)no2)c1 38487245 RGKJBJJKTZCJQJ-UHFFFAOYSA-N 495.504 5.318 0 40 JKAB Cc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(Cl)c3)n2)cc1 38654704 AMYZWMKFQAYOIJ-UHFFFAOYSA-N 459.980 5.560 0 40 JKAB COc1ccc(-c2nnc(NC(=O)/C=C/c3ccccc3OC(=O)c3ccccc3)s2)cc1 39751275 QSGQNYMTOJXVRU-DTQAZKPQSA-N 457.511 5.085 0 40 JKAB O=C(Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)cc1Cl 39761964 QSPUHRSGWIRRCW-UHFFFAOYSA-N 469.353 6.017 0 40 JKAB O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1NC(=O)c1cccc2ccccc12 39768039 RQRAKJBEULQTBY-UHFFFAOYSA-N 450.523 5.863 0 40 JKAB CN(Cc1ccsc1)C(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 39981819 INEHQXRQVRSCQI-UHFFFAOYSA-N 454.661 5.197 0 40 JKAB CC(C)Sc1ncc(-c2ccc(Br)cc2)n1-c1ccc(OC(F)(F)F)cc1 44088080 GJIFXQKLCPBPDD-UHFFFAOYSA-N 457.315 6.701 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1nc2c(Cl)c(Cl)ccc2s1 57313266 SOKYKQRMRGPCOZ-UHFFFAOYSA-N 460.180 6.162 0 40 JKAB COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)c(OC)c1 57313415 KNQKFHZYZHJFCI-UHFFFAOYSA-N 489.597 5.440 0 40 JKAB COc1ccc(-c2nc(CSc3nccn4nc(-c5ccc(C)cc5C)cc34)c(C)o2)c(OC)c1 67225353 SBIATDMIDOMTLO-UHFFFAOYSA-N 486.597 6.286 0 40 JKAB CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 95483654 ILOGOOOAUQKWMJ-VJBWXMMDSA-N 477.358 5.063 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCc2noc(CC(C)C)n2)cc1Cl 96991437 SFTOEOYLDUNGHB-BOPFTXTBSA-N 489.022 5.669 0 40 JKAB O=C1[C@H]2[C@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 101407294 IKVVNVZYSFCTFY-BMAQFFHMSA-N 469.540 6.829 0 40 JKAB C[C@H](NC(=O)c1ccccc1Cl)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 101715540 BTSTUTQOFGYAKH-SBUREZEXSA-N 458.002 5.222 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OCCO)cc2)cc1 102683502 PBLBQCFKJURPMY-ZCYQVOJMSA-N 479.374 5.371 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)N1c1ccc(Br)cc1 102706783 RQHFDMPZWSUWKG-SDHOMARFSA-N 499.364 5.653 0 40 JKAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102728036 UQKHXXIFTXJVDW-BHIFYINESA-N 453.325 5.353 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1cccc(F)c1 104082648 UTCYFHTZJRINDC-WRONEBCDSA-N 484.527 6.241 0 40 JKAB COC1(OC)[C@]2(C)C(C)=C(C)[C@@]1(C)[C@@H]1CC[C@@H]3[C@@H](CC[C@@H]12)[C@]1(C)C(C)=C(C)[C@]3(C)C1(OC)OC 104129707 HMMFHTUFQBGNEC-DEULAYMQSA-N 472.710 6.756 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)N1Cc1ccccc1 106688103 NZCDUGCUZMZORV-ONUIUJJFSA-N 451.547 6.655 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)C2=O)cc1 106781689 VJNIFIDLQSLXNB-BKUYFWCQSA-N 474.365 6.677 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(F)cc1 107043028 AFMSGAAEMJVAAJ-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c12 108914136 BIOORWWIIPJXCH-WBKMXMRLSA-N 456.615 6.012 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]21C 118929347 IQSIHGTXMZKONQ-XQFWYZGESA-N 490.681 5.708 0 40 JKAB COc1ccccc1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 216436451 INHKYLJXPWELSH-UHFFFAOYSA-N 472.994 5.038 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 222686974 DPUXPFVHTMOHPQ-XMMPIXPASA-N 491.503 6.556 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccccc3Sc3ccc(Cl)cc3)N21 222689885 WIIIESKIPIYIID-MQNAVGNWSA-N 452.048 6.866 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC(C)C)cc1 222692699 STJACYAZVUUZHN-JOCHJYFZSA-N 465.421 5.267 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222986027 MNCOPGJZQWTKDW-MRXNPFEDSA-N 467.462 5.726 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 223029742 FTCUJRHNPYLCRT-IAGOWNOFSA-N 467.462 5.559 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 223033031 KZTHRKZRFAQRFG-XMMPIXPASA-N 456.630 5.851 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223072195 GJRHYBQAGZGZJB-RTWAWAEBSA-N 462.402 5.657 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1C(C)C 223312874 LLCCVIUEXOSKSZ-OAQYLSRUSA-N 494.657 6.036 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC(C)(C)Cc3ccccc3)ccc2Cl)c(C)c1 223396725 IZQBQADHITVBQU-UHFFFAOYSA-N 471.022 5.509 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCC3)c2C)cc1 223417934 XLKZFDAPVAHBCM-FTJBHMTQSA-N 460.647 5.796 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 223429910 OVAJHALHHDWPIP-CUBQBAPOSA-N 488.697 5.950 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223444288 LISBVBNTRDQQRB-IZLXSDGUSA-N 482.653 5.979 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 223472757 DKTUUAAQUJMHLL-NEEKEDPPSA-N 498.711 6.606 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 223699812 WYTRMVWVUYGWPZ-XMMPIXPASA-N 452.639 5.395 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC)cc3)o2)cc1 223783090 ZGDOFMHXDMNBOL-LOSJGSFVSA-N 485.565 5.314 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223941688 XPFRLSDRLGWEFJ-SFHVURJKSA-N 493.500 6.011 0 40 JKAB Cc1ccc(C)c(OCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 224009943 HXXDJPKUQOKEHZ-HHHXNRCGSA-N 495.044 5.540 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 224024834 SQOAHCRPUNJSFR-MHZLTWQESA-N 474.670 5.644 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224033788 JROMEIBQJHMNHX-QHCPKHFHSA-N 461.071 5.339 0 40 JKAB CC(C)CSc1nnc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)s1 224043883 AOGUOURMGPUTKY-UHFFFAOYSA-N 480.703 5.993 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1 224099794 LCCMRYHFBXGXLI-GDLZYMKVSA-N 486.656 5.664 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1cccc(Cl)c1 224151994 XLLGLUTWASWAKT-UHFFFAOYSA-N 470.274 6.852 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224196383 UJXSCJFEIMDXQU-RPWUZVMVSA-N 462.981 6.150 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 224243191 IRPPPOAIPHUKCP-RUZDIDTESA-N 483.439 5.702 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)cc1C 224265123 JYBFEJIPUVIUDL-SXOMAYOGSA-N 458.675 6.799 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1CSc1ccc(C)cc1 224343266 WIWWRCMBJUMSGV-UHFFFAOYSA-N 453.607 6.815 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 224410087 RBKXSCAJFWDJST-UHFFFAOYSA-N 450.604 5.159 0 40 JKAB COc1cccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c1 224424843 JNPQJUOHWFAGOS-GOSISDBHSA-N 463.043 5.020 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 224440554 SOTUKOMMBKFGKZ-NRFANRHFSA-N 467.462 5.728 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 224441402 GKEIZXADXDYDMY-DHIUTWEWSA-N 493.405 5.951 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224473612 GXTLAXZABCHJPA-BJKOFHAPSA-N 460.990 5.711 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(F)cc2)cc1COc1ccc(-c2ccccc2)cc1 224561391 HTHYFBTWFZVGCR-UHFFFAOYSA-N 455.529 6.400 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(Cl)c1 224762245 NJKFPYDGOJGCDQ-INIZCTEOSA-N 477.830 5.121 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1Br 224766646 LRNDMFQRTPXMRT-LJQANCHMSA-N 489.454 5.203 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224811863 PPHCZSILURGLCR-VWLOTQADSA-N 479.020 5.192 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224819211 HSKDBYKHFKKOMO-HHHXNRCGSA-N 472.629 5.155 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224902246 FWJSJHRQCZFOIT-AREMUKBSSA-N 463.021 5.356 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1Cl 224967016 NNXPLXDMKMLQEC-BJKOFHAPSA-N 476.989 5.417 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1 225057130 XPKHVJLWTWLMQN-RBUKOAKNSA-N 491.495 5.323 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225100315 HCRKUNRLTFCBLD-NRFANRHFSA-N 467.462 5.560 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c(C)n1C 225127670 JIKLLIWRTQKGLF-DHIUTWEWSA-N 482.053 5.462 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1C 225141545 XMYLFHXMVJOWGB-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 225344563 RVAIIWSSYUELRE-MSOLQXFVSA-N 465.421 5.321 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1Cc1ccco1 225524868 FYEVLUBVQXKMDW-SVBPBHIXSA-N 499.640 5.143 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)cc1 225533002 QUTRZYPFQYCPMO-RRPNLBNLSA-N 481.625 5.182 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 225630107 FGPSFMIQFRLEGQ-HNNXBMFYSA-N 471.425 5.308 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 225643679 PNVNXIKYIHRWPE-VGOFRKELSA-N 465.034 5.434 0 40 JKAB O=C(NCc1nc(-c2cccc(Br)c2)no1)c1cccc(OCc2ccccc2Cl)c1 225781203 QRNCOQDSKTXKKF-UHFFFAOYSA-N 498.764 5.662 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1snnc1-c1ccc(Br)cc1 225784341 AGYMQTDNQRCFES-UHFFFAOYSA-N 466.360 5.799 0 40 JKAB Cc1ccc(C)c([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c1 225805019 SKUZCPFKMQSTST-KRWDZBQOSA-N 487.046 5.421 0 40 JKAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)Nc1ccccc1Oc1ccccc1 225833506 MKAYZZHJMQPSFY-UHFFFAOYSA-N 461.521 6.767 0 40 JKAB S=C(NCc1ccc(Cl)cc1)Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1 225935226 GIVDVXICKKPCGF-UHFFFAOYSA-N 468.026 5.789 0 40 JKAB CCOc1ccc2c(c1)[C@@H]1Oc3ccc(OCC)cc3[C@@H]3Oc4ccc(OCC)cc4[C@@H](O2)N13 226319609 GEOHPUZDCZXFCE-GMQQYTKMSA-N 461.514 5.758 0 40 JKAB CC(=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 245241922 UEAHDXNBOHLSCM-QIHBVYAOSA-N 490.728 8.186 0 40 JKAB CC1=C[C@H](OC(=O)CC(C)C)[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C1 253390309 TWJHXQGAGWKNFV-DJXHULFLSA-N 458.595 5.029 0 40 JKAB biogenic,in-vitro COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)CC1 257223132 DWALIISDPOTCPC-UHFFFAOYSA-N 482.709 5.861 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2cc(-c3ccc(F)cc3)no2)o1 257306039 SSQCZLXLSRDNRA-QFIPXVFZSA-N 461.493 5.436 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1NC(=O)c1ccccc1C 408555756 GBRSQPXJXUILMJ-UHFFFAOYSA-N 452.576 5.489 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408558714 VIBNWAMHJZWQRT-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(-c3ccc(C=O)o3)ccc2Cl)sc(C)c1C 408599910 OFAORARWQLVTDN-UHFFFAOYSA-N 489.933 5.063 0 40 JKAB Cc1nnc(S/C(=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)O)o1 408631412 IOIKWKVKJVKTAZ-MTJSOVHGSA-N 452.919 5.981 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc1 408631726 BGAAOMQICNBOAY-XKZIYDEJSA-N 495.398 6.431 0 40 JKAB COc1ccccc1Oc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1 408636997 FCLXRIFJIFKROE-MJGOQNOKSA-N 493.943 5.308 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(C)c4C)C3)cc2)c1 408639594 GENWQTMOABTQDH-QFIPXVFZSA-N 456.586 6.519 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3c(C)cccc3C)cc2)cc1C 408645906 NJGSIPBEHGFFJK-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC=C(C)C[C@H]2C1=O 408653451 PUUNYKBTBCQORO-NNMXDRDESA-N 499.394 5.353 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)c3ccccc3n2)cc1 408664580 CJKVDYGBEOKREO-UHFFFAOYSA-N 476.916 5.368 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(C)c(Cl)c3)nn2-c2cccc(Cl)c2C)c1 408698157 LOYSSDSEZXAFIB-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)c1ccc(OCc2ccccc2Cl)cc1 408714217 LNLNRCBYWTVVMD-UHFFFAOYSA-N 490.003 6.539 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1 408751449 ZPFAIQOIBVTEFJ-CALCHBBNSA-N 465.600 5.015 0 40 JKAB Cc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 408970344 GNMNYZAOIVSMLQ-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccccc4Cl)c(OC)c3)C(=O)O2)cc1 409005791 WANTXSLZPPIRRQ-JLPGSUDCSA-N 491.971 6.451 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nnc2-c2ccc(Cl)cc2)cc1 409084134 BNCTWSLLXZMZPG-UHFFFAOYSA-N 477.033 6.443 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1cccc(C)c1 409088388 LJMBGWBQWYUHQX-UHFFFAOYSA-N 477.033 6.498 0 40 JKAB CCOc1cc(CNc2ccccc2)cc(I)c1OCc1ccc(C)cc1 409120725 SFNKYWLWUVGCGL-UHFFFAOYSA-N 473.354 6.189 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccc(Br)cc23)C1=O 409145416 IBUFZRJZERJPIR-JAIQZWGSSA-N 455.377 5.898 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1OCC 409148957 UZLSJRSJPPZBBJ-HMMYKYKNSA-N 490.419 5.916 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)c1 409167231 HYJIXDXPGDOSCN-UHFFFAOYSA-N 459.015 5.519 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O)c1ccc(Br)cc1 409223277 GORWGZKYQPKWLQ-LZYBPNLTSA-N 499.155 5.270 0 40 JKAB O=C1N/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 409235275 AYTROAVRDGLZPI-YDZHTSKRSA-N 494.353 6.228 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C1=O 409243379 YCQAMNIXBPSDMY-WOJGMQOQSA-N 493.354 5.052 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1cccc2ccccc12 409392583 RRDDYZMLULSDSE-UHFFFAOYSA-N 485.012 6.396 0 40 JKAB O=C(COc1ccc(C(=O)O)c(OCCc2ccccc2)c1)NCc1ccc(Cl)c(Cl)c1 585266394 YOGFIEQLXBZAJT-UHFFFAOYSA-N 474.340 5.008 0 40 JKAB CN1CCCCCN(C(=O)c2c(F)cccc2F)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561030 KJQOYFVLUAXSAN-JOCHJYFZSA-N 492.566 5.353 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582295 QYGJTQCJWOCWCG-RSXGOPAZSA-N 466.597 5.694 0 40 JKAB CCOC(=O)c1ccc(CSc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1 1554502680 ZYKFFIRKOIGFJV-UHFFFAOYSA-N 466.562 7.026 0 40 JKAB COc1ccccc1N1C(=O)c2ccccc2N[C@H]1c1cc(OC)c(O)c(Br)c1Cl 624377 VPYOQIZHGGFJMT-OAQYLSRUSA-N 489.753 5.596 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc(N(C)C)cc1 670841 HNPHTEPUUMJPBR-UHFFFAOYSA-N 458.345 5.573 0 40 JKAB CC1(C)CC(=O)c2c(oc3c(Br)cc(NS(=O)(=O)c4ccc5ccccc5c4)cc23)C1 752703 ZTGAPVCZUSHPPT-UHFFFAOYSA-N 498.398 6.304 0 40 JKAB COc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 884707 PIASNHZPPRNBHY-UHFFFAOYSA-N 465.600 5.006 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccccc4C(C)C)cc3C2=O)c(C)c1 952536 KNXAHCNWSWSCNL-UHFFFAOYSA-N 470.525 5.023 0 40 JKAB Cc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(c2ccccc2)c2ccccc2)c1 1063484 OFLWIESYTKBVOM-LJAQVGFWSA-N 487.603 5.974 0 40 JKAB biogenic O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 1331745 LCNAZGIGBDERJR-SANMLTNESA-N 476.548 5.660 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)c1ccccn1 1338986 OHACCOGCMPXXSN-HSZRJFAPSA-N 451.567 5.115 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccccc2C)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 1354042 APHNERBQSBYOOJ-MHZLTWQESA-N 488.609 5.287 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@H](c2cccc(O)c2)N(c2ccc(Br)cc2)C3=O)cc1 1404692 QWYIDTYOGDAQQA-DEOSSOPVSA-N 490.357 5.693 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1c(F)cccc1Cl)N(C(C)=O)c1ccccc1-2 2104515 XTOMSSNFDQUBJA-QHCPKHFHSA-N 487.000 6.448 0 40 JKAB Cc1ccc(OCC(=O)Oc2cc(C)c(Br)cc2C(C)C)c(Br)c1 2134624 BDSLUZFQQONTLQ-UHFFFAOYSA-N 456.174 5.936 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCc3ccc(Cl)cc3)ccc2c1=O 2245417 LYWVPFRIQXRQKR-UHFFFAOYSA-N 460.835 6.720 0 40 JKAB biogenic C[C@@H](Sc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2543433 DNOBWMPSBWDKSV-SECBINFHSA-N 461.387 5.080 0 40 JKAB COc1ccc(-c2nc3sc(C(C)C)cc3c(=O)[nH]2)cc1CSc1nc(C)cc(C(F)F)n1 2731306 XCCRZDVYUGVODL-UHFFFAOYSA-N 488.585 6.112 0 40 JKAB CN(C(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 3067716 SHHXPBBNCPATKH-WCQYABFASA-N 464.233 5.553 0 40 JKAB O=C(O)c1ccccc1N(Cc1ccc(Br)cc1)C(=O)c1ccccc1Br 3166133 PJLBSOJINABZAX-UHFFFAOYSA-N 489.163 5.757 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)NCCOC(=O)c3ccc(-c4ccccc4)cc3)cc12 3203274 YVARHQNCNVBLLL-UHFFFAOYSA-N 481.577 5.649 0 40 JKAB O[C@H](CN(Cc1ccccc1)Cc1ccccc1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 3210199 LYNXUHAGKSBEKX-RUZDIDTESA-N 489.446 7.165 0 40 JKAB COc1ccc(C(=O)c2sc(Nc3ccccc3C)c(C(=O)Nc3ccccc3C)c2N)cc1 3224567 DKAVVRBLXAQFKI-UHFFFAOYSA-N 471.582 6.183 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(-c3cccs3)n2-c2ccccc2)c2ccccc2)c1 3255525 JOXOQPCOXIVBLR-RUZDIDTESA-N 496.661 7.085 0 40 JKAB O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)Nc1ccc(OC(F)(F)F)cc1 3282235 FUNGGMQVNIXJAN-UHFFFAOYSA-N 461.487 5.432 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1c(F)cccc1Cl)N1C(=N2)C=Cc2ccccc21 3290170 GAWSCPSBVPJFOF-RUZDIDTESA-N 475.354 7.293 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccccc1 3295333 KNNCOWLNNQGNSN-MUUNZHRXSA-N 492.531 6.349 0 40 JKAB O=C(Nc1ccccc1N1CCOCC1)c1oc2ccccc2c1CSc1ccc(Cl)cc1 3306320 DHCRJEPGGBROCZ-UHFFFAOYSA-N 479.001 6.467 0 40 JKAB CC(=O)c1sc2nc(CSc3nnc(-c4cccnc4)n3[C@@H]3CCCC[C@@H]3C)[nH]c(=O)c2c1C 3332843 JKHVORWAEVWPHG-SUMWQHHRSA-N 494.646 5.193 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3nn(-c4cccc(Cl)c4)nc3c2)cc(OCC)c1OCC 4180165 DTMVIZQHXXITCW-UHFFFAOYSA-N 480.952 5.522 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccccc4)c4ccccc4n3)[C@@H](c3ccccc3)C2)cc1 6924943 RBJGEWPNDAOAHQ-MUUNZHRXSA-N 456.549 6.661 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3c(C)cc(C)cc3C)cc12 8439114 LEIYROPODHLNJP-UHFFFAOYSA-N 491.565 5.489 0 40 JKAB CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(C)c(C)cc1C)c1ccccc12 8439196 YIWTYDXFWWZBFQ-UHFFFAOYSA-N 479.598 6.577 0 40 JKAB O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCS[C@@H]1c1ccc(Br)cc1 8441377 NGQUMCQRGLPBDY-OAQYLSRUSA-N 460.418 5.552 0 40 JKAB COc1c(C)c(C/C=C(\C)CC/C=C(/C)CC/C=C(\C)CCC=C(C)C)c(OC)c(OC)c1OC 8665907 XCLJKAVPZDYTBX-POYJOBOISA-N 484.721 8.718 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)c2ccc(Br)o2)c1C(=O)N1CCCCC1 8705732 VCTHHMCPGSARIZ-UHFFFAOYSA-N 473.392 5.957 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc(Cl)cc1 8783300 RICAGFIIMRAZCS-QHCPKHFHSA-N 459.851 5.366 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)c(O)c2)cc1Cl 8833334 UFNRXPWZVCNJTC-UHFFFAOYSA-N 495.988 5.996 0 40 JKAB FC(F)(F)c1cnc(N(c2ccc(Cl)cc2)c2ccnc(C(F)(F)F)c2)c(Cl)c1 8855453 STKXTTZPKIJUKL-UHFFFAOYSA-N 452.185 7.291 0 40 JKAB CCCn1c(SCc2ccc(Cl)c(Cl)c2)nc(-c2ccccc2)c1-c1ccccc1 8857045 MSKCDTIKASBJNW-UHFFFAOYSA-N 453.438 8.226 0 40 JKAB CCOc1cc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc(OCC)c1OCC 8899659 LLCZICUMLAZZCT-UHFFFAOYSA-N 474.557 6.560 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)ccc3o2)cc1 8899884 ABKYVLWBQGBWLH-UHFFFAOYSA-N 489.786 7.398 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3n2)cc1Cl 8900329 LCSNVQDWXDRIQW-UHFFFAOYSA-N 485.371 5.840 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 8902714 JYZBEEKCDNTYHG-UHFFFAOYSA-N 462.314 5.709 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)o2)cc1Cl 8917395 CRDJWJWAPLRAFN-UHFFFAOYSA-N 474.694 5.934 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cs2)cc1 8938873 OFGVVPWDLMSCIB-HSZRJFAPSA-N 463.603 5.498 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)ccc1OCCCOc1cccc(C)c1 8984337 CQWRJOKYPTUMLG-SFHVURJKSA-N 490.625 5.941 0 40 JKAB COc1cccc(NCc2nnc(S[C@H](C)c3nnc(-c4ccccc4)o3)n2C2CCCCC2)c1 9204748 SPUIGPWXVZZHNL-GOSISDBHSA-N 490.633 6.307 0 40 JKAB Cc1ccc(Cn2cc(/C=C3/SC(=O)N(Cc4ccc(F)cc4Cl)C3=O)c3ccccc32)cc1 9233278 IELYKNOZKJAJIW-BRJLIKDPSA-N 490.987 7.027 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@]2(O)C(F)(F)F)c1 9369675 CFPRXVFUPHJVQS-OAQYLSRUSA-N 454.876 5.038 0 40 JKAB Oc1cc(OCc2c(F)cccc2Cl)ccc1-c1n[nH]cc1Oc1ccccc1Br 9436302 XVYAEWPJYRFDSX-UHFFFAOYSA-N 489.728 6.709 0 40 JKAB COc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2N2CCCC2)cc1 9444994 CXRVZGIFXIDIHF-UHFFFAOYSA-N 485.993 5.002 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccccc3-c3ccccc3)n2N)c1 9464305 UIRWGVHKCCKQRI-UHFFFAOYSA-N 487.629 5.401 0 40 JKAB CCOc1ccc2nc(N(CCN(CC)CC)C(=O)CCCSc3ccccc3)sc2c1 9472812 XUVFTFQWTCDYFN-UHFFFAOYSA-N 471.692 5.942 0 40 JKAB CCc1ccc(-n2c(SCC(=O)N[C@H]3CCCc4ccccc43)nnc2-c2ccncc2)cc1 9632758 XTXWLURFIBJTJQ-DEOSSOPVSA-N 469.614 5.178 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)[nH]c1-c1ccc(Cl)cc1)NC[C@H]1CCCO1 9674103 PKGDHLIYHACWDQ-GOSISDBHSA-N 462.402 5.438 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(OCc3ccccc3F)cc2)n2ncnc2N1 9907052 SUVLHKZAHAWYPW-VWLOTQADSA-N 469.520 5.232 0 40 JKAB C[C@@H](Oc1ccccc1)C(=O)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl 9907539 BQIXRUXCGQMRNC-QGZVFWFLSA-N 496.398 5.917 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Br)cc3)c2C)cc1 10356945 JRDRTDVAWVEIDT-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nn(-c2cccc(Cl)c2)ccc1=O 11913917 QKUMPXFYTSHEFO-UHFFFAOYSA-N 479.945 5.043 0 40 JKAB Cn1cccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1cccc2ccccc12 12477798 SAIFWHYDBQPTQA-NDEPHWFRSA-N 485.653 6.006 0 40 JKAB CC(C)c1c(NC(=O)Cn2c(-c3ccccc3)cc3ccccc32)c(=O)n(-c2ccccc2)n1C 12565462 AHCWBKRAIGKONE-UHFFFAOYSA-N 464.569 5.560 0 40 JKAB O=c1cc(CSCCOc2c(Cl)cccc2Cl)nc2ccc(Br)cn12 12582271 AVQPGVGOIKTKGY-UHFFFAOYSA-N 460.180 5.076 0 40 JKAB CCOC(=O)[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)C(C)C 12637085 ZIVKPFPGBKKBCV-NRFANRHFSA-N 459.999 5.239 0 40 JKAB CCn1c(SCC(=O)N2CCCC[C@H]2c2nc3ccccc3s2)nnc1-c1ccccc1 12780566 DYJKHGSOJHXKPH-IBGZPJMESA-N 463.632 5.421 0 40 JKAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Br)cc1Cl 12788896 NKTFKXKPKWRGQD-GOSISDBHSA-N 465.775 5.039 0 40 JKAB CN(C)[C@@H](CNC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1ccccc1 12972568 JRVWSESBECIVAQ-QFIPXVFZSA-N 484.069 5.225 0 40 JKAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(Oc3ccc(Cl)c4ccccc34)c2c1C 13041723 TZORLJMFNNPFPA-UHFFFAOYSA-N 498.004 5.608 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 13071014 AJGIJUBRDWMNHD-CALCHBBNSA-N 454.617 5.535 0 40 JKAB CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3C)CC2)sc(C)c1-c1ccc(C)cc1 13073768 ISOIDQPKNAFQOZ-UHFFFAOYSA-N 491.657 5.278 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1ccc2c(c1)OC1(CCCCC1)O2 13116255 LRSOOFORWAIWFD-UHFFFAOYSA-N 482.631 5.428 0 40 JKAB Clc1ccc(C2=NN(c3ccc(Br)cc3)[C@H](c3ccc(Br)cc3)C2)cc1 13424537 NIVJQHBEZLAEAY-NRFANRHFSA-N 490.626 7.221 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1 13570313 VKAMGFQYIBVKDQ-UHFFFAOYSA-N 468.475 5.645 0 40 JKAB C/C(=C/C(=O)Nc1ccc(SCC(=O)N2c3ccccc3CCc3ccccc32)cc1)C(=O)O 13579359 ZRXQRBXQPXXWCE-VLGSPTGOSA-N 472.566 5.212 0 40 JKAB CSc1ccccc1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(C)cc1 13583774 RIMCMQLFCGLAIG-UHFFFAOYSA-N 452.601 5.111 0 40 JKAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 13646855 PZQFZIARMNUHGB-OAQYLSRUSA-N 494.657 5.374 0 40 JKAB Cc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 13936151 AVDMAQLCSSEWSD-UHFFFAOYSA-N 466.415 5.912 0 40 JKAB O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(-c2ccc(Cl)cc2)o1 14271135 YQMQHFFXBCLZIA-UHFFFAOYSA-N 459.276 6.399 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 14273643 ZFROCJSDJMYLJM-HSZRJFAPSA-N 457.618 5.540 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(N3CCCC[C@H]3C)cc2)c1Cl 14273698 LMHAJSPDFCOKDW-CYBMUJFWSA-N 455.813 6.660 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)c1 14275430 JTHPXPHJJOSDIA-UHFFFAOYSA-N 479.005 6.045 0 40 JKAB Cc1noc2nc(-c3cccs3)cc(C(=O)OCC(=O)Nc3ccc(SC(F)F)cc3)c12 14712598 FIHBDLOUBSWKDB-UHFFFAOYSA-N 475.498 5.370 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COc1cc2ccccc2cc1C(=O)Nc1ccccc1OC 14735994 RYXZEDGGUCRYBU-UHFFFAOYSA-N 490.943 5.780 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)C1CCN(C(=O)c2ccc(Br)cc2)CC1 14796856 PFAXGBLGSNVCHD-UHFFFAOYSA-N 456.167 5.247 0 40 JKAB CSc1ccc(Cl)c(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c1 15910201 GEENWTBPTURPBB-HXUWFJFHSA-N 489.380 5.843 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cc(Br)c(O)c(OC)c2)N3)C1 15945775 IDERGCFJXDRJSF-CWTRNNRKSA-N 479.440 6.195 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccccc2Cl)cc1 16035482 QUUFQNCXUJMOIT-CALCHBBNSA-N 471.026 5.478 0 40 JKAB Cc1ccc2cc([C@@H]3CC(c4cccs4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1 16348832 LDKUQCJRSVQXQI-NRFANRHFSA-N 468.003 5.798 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F 16479202 MMTGHJNMEBIEGC-UHFFFAOYSA-N 496.938 5.231 0 40 JKAB O=C(Cn1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1 16488422 UNCVWTNPWGPRIZ-HYARGMPZSA-N 470.916 5.031 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4Cl)c3)nc2c1 16611250 QDGSKLYOHOCLAA-OAHLLOKOSA-N 463.990 6.789 0 40 JKAB CCOc1cc(CNCCCN(C)C)cc(Br)c1OCc1ccccc1Cl 16688658 MUGTYRVBVVACEX-UHFFFAOYSA-N 455.824 5.122 0 40 JKAB COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccc(Cl)cc23)Cc2ccco2)c1 16977211 IWJBOVRPEVLTFI-UHFFFAOYSA-N 453.995 6.173 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3)c(=O)[nH]2)c(Cl)c1 17026182 CQVYYUFESFTNBQ-UHFFFAOYSA-N 475.020 5.197 0 40 JKAB COCCn1c(-c2ccc(F)cc2)c(NC(=O)c2ccc(Cl)cc2)s/c1=N\c1ccccc1 17950568 CKTUIDPGXTZRLL-FVDSYPCUSA-N 481.980 6.140 0 40 JKAB CCOc1cccc2c(C)nc(Nc3nc(CSc4nc5ccccc5s4)cc(=O)[nH]3)nc12 19817385 VCWIDESRHVSGCF-UHFFFAOYSA-N 476.587 5.066 0 40 JKAB CN(c1ccc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1)S(=O)(=O)c1ccccc1 19937830 TXNNLBPEBLBZRB-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB C[C@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 20061055 WWSITVWJQOQSAF-HNNXBMFYSA-N 495.453 6.055 0 40 JKAB COc1c(C(=O)Nc2ccc(-c3ccc(CO)o3)c(C)c2)cc2ccccc2c1Br 20139283 JCWDNSUYDLGYEH-UHFFFAOYSA-N 466.331 5.924 0 40 JKAB COC(=O)c1sccc1NC(=O)N[C@@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1 20220599 KWVFEHHODJILLO-KRWDZBQOSA-N 468.922 5.149 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)cc(C)c3C)cc2)c1 20492739 GMZZYQRCNAVLFB-NRFANRHFSA-N 466.603 5.436 0 40 JKAB CC(C)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 20493569 NGMCLBDEXMQAME-UHFFFAOYSA-N 497.488 5.018 0 40 JKAB CCC(CC)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(Cl)cc3)nc2s1 20583019 KQXPERIFKJYAES-UHFFFAOYSA-N 499.061 6.253 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)c1 20611089 YJFBLROLGNTWGU-OAQYLSRUSA-N 485.632 6.313 0 40 JKAB CCOC(=O)c1sc(Nc2ncc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c(C)n2)nc1C 20799657 LKODCAJIRNQBAC-UHFFFAOYSA-N 489.557 5.515 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Br)cc4)cc3)CC2)cc1 21123819 AUBJIHFVJAIXIW-UHFFFAOYSA-N 492.417 5.226 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)COc4ccc(Br)cc4)c3)oc2cc1C 21578843 BXSGTGBAYILPRN-UHFFFAOYSA-N 465.347 6.200 0 40 JKAB CCN(CC)CCNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 22075142 CPCIMUABYPTCRD-UHFFFAOYSA-N 455.824 5.122 0 40 JKAB CC(C)CN(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255347 UYTNKKQBPGUZKP-UHFFFAOYSA-N 475.976 6.267 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3ccc(OC)cc3)c(Cl)c2-c2ccc(OC)cc2)o1 22534614 JVHNGURGRJOCDI-UHFFFAOYSA-N 452.894 5.316 0 40 JKAB O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(OCc2ccccc2)cc1 22536876 RBVWAGKIQCFRBE-UHFFFAOYSA-N 454.917 5.905 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1C 22536983 FIYTYNVWDLNNOD-JOCHJYFZSA-N 492.641 5.010 0 40 JKAB O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1cc(-c2cccc(Cl)c2)nc2ccccc12 22709078 CJNNITSPVPXVDV-UHFFFAOYSA-N 473.363 6.706 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccccc3N3CCN(C)CC3)o2)cc1Cl 22754427 FUFLCMIPUNAYKW-ZRDIBKRKSA-N 495.048 5.187 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)cc4Cl)cc3n2)cc1 22818647 BPRPJZVKEFASBP-UHFFFAOYSA-N 498.414 5.899 0 40 JKAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(Cc2ncc(-c3ccc(Cl)cc3)o2)C1=O 23175031 YQJURJNEYKUAIN-HXUWFJFHSA-N 450.709 5.269 0 40 JKAB Clc1ccc(/C=C/c2nc3ccccc3nc2OCc2ccc(Br)cc2)c(Cl)c1 24522836 BJJPMTDJMFJWAH-XYOKQWHBSA-N 486.196 7.449 0 40 JKAB Cc1sc2nc(SCC(=O)N[C@H](C)c3ccc(F)cc3F)[nH]c(=O)c2c1-c1ccccc1 24747019 HSIKONQVAOHFFK-GFCCVEGCSA-N 471.554 5.208 0 40 JKAB Cc1ccc(-n2c(S[C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)nc3ccccc32)cc1 25392872 ODXBZTUKNOIOFB-LJAQVGFWSA-N 473.601 7.532 0 40 JKAB CCCOc1cc2sc(NC(=O)[C@@H](C)Oc3cc(C)c(Cl)c(C)c3)nc2c2cccnc12 28291191 ORXLPBRXRZULBE-OAHLLOKOSA-N 469.994 6.310 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 28539382 UJDWKFNKTNCCMJ-UHFFFAOYSA-N 486.575 6.053 0 40 JKAB CC(=O)N[C@@H](C)CCc1ccc(-c2csc(NC(=O)c3nn(-c4ccccc4)c4c3CCC4)n2)cc1 28847374 FWKZLIRXMYGKRU-SFHVURJKSA-N 499.640 5.194 0 40 JKAB COc1ccc(-c2nc(CSCC(=O)Nc3ccc(C)cc3Br)cs2)cc1 31413202 FDABJBOXICVRGW-UHFFFAOYSA-N 463.422 5.762 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1ccccc1Cl 32126446 RXLIKRORKZIXJA-UHFFFAOYSA-N 457.942 6.428 0 40 JKAB O=C(Nc1cccc(O)c1)c1nc(SCc2ccc(F)cc2)ncc1Sc1ccccc1 32593888 VSHLLSZLFNWNSL-UHFFFAOYSA-N 463.559 6.017 0 40 JKAB CC(C)CCNC(=O)c1ccc2c(=O)n(CCC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1 32944612 JGTNUNHEPWEEGG-UHFFFAOYSA-N 497.636 5.333 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc(Br)c3)cc2s1)Nc1ccccc1 33000386 MWIGIBABKDSMJP-UHFFFAOYSA-N 498.427 6.042 0 40 JKAB Cc1ccc2nc(CSc3ccccc3NC(=O)Nc3cccc(Cl)c3C)cc(=O)n2c1 33026494 QGKCUHORQZLZBW-UHFFFAOYSA-N 464.978 5.901 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1Cl 33828643 PZKGUTFHCRNKHV-VWQFJMCTSA-N 493.427 6.733 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc2ncccc2c1)N(Cc1cccs1)C(=O)c1ccc(O)cc1 35288787 MEYDFHQXFMGGKV-AREMUKBSSA-N 485.609 5.444 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(c(-c3cc(OC)c(O)c(OC)c3)nc3c(-c4ccccc4)c(C)nn23)C1 35324693 HYQXEYHDRFLJAQ-OAQYLSRUSA-N 485.628 6.636 0 40 JKAB O=C(COc1ccccc1Cl)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 35352213 OFZSURYDLHXGKO-ZDMAWHQDSA-N 492.953 6.820 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H]([C@@](C)(O)[C@H]5CC(C(C)C)=NO5)[C@@]4(C)CC[C@H]32)C1 35361519 LTQKKHOXGJGNJU-JENCKKGESA-N 471.682 6.049 0 40 JKAB biogenic O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@@H](c2cccnc2)N1CCc1c[nH]c2ccccc12 36619664 UXASLKSRFBYUDI-RUZDIDTESA-N 498.384 5.503 0 40 JKAB O=C(Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)o1)c1ccc(Br)cc1 39767752 MYDBWOCYZNBWAL-UHFFFAOYSA-N 463.291 5.004 0 40 JKAB CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccc(Br)cc1 45891055 LPAPRNHLQBAGOL-UHFFFAOYSA-N 491.021 5.679 0 40 JKAB CCC(CC)NC(=O)[C@@H]1CN(C(=O)c2csc(-c3cccc(Cl)c3)n2)c2ccccc2O1 58179773 KDZJBODRBAHYEG-NRFANRHFSA-N 469.994 5.176 0 40 JKAB CCOc1cc(/C=C(\C#N)C(=O)c2ccccc2)ccc1OCc1c(Cl)cccc1Cl 59193976 SVLQVSYBYIRDIO-CPNJWEJPSA-N 452.337 6.761 0 40 JKAB C[C@@H]1CCCCN1C(=O)c1ccc2oc(-c3cc(Cl)cc(Cl)c3Br)nc2c1 59843043 TXXHKBLLIHSTFX-LLVKDONJSA-N 468.178 6.579 0 40 JKAB CCOC(=O)c1cccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)Nc2nccs2)c1 67294926 ABQSVXTYWAXRFM-QQTULTPQSA-N 453.907 5.204 0 40 JKAB C[C@H]1CCCCN1C(=O)c1ccc(NCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1Cl 68735178 APWCPVIEHHXTBB-AWEZNQCLSA-N 478.902 6.036 0 40 JKAB COc1cc(CSc2nnc(NC(=O)C3(c4cccs4)CCCC3)s2)cc(OC)c1 70635103 IXHHFHYEXSFSSK-UHFFFAOYSA-N 461.634 5.360 0 40 JKAB CC[C@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2C(=O)OCc2ccccc2)cn1 72215110 WLYSYNQHLRVSOP-SIKLNZKXSA-N 453.583 6.095 0 40 JKAB CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@H](O[C@@H]2CCCCO2)C[C@@H]2OC(=O)C[C@@H]21)O[C@@H]1CCCCO1 82048883 SPXMZDMVHVZZPR-IPZHNCLHSA-N 464.643 5.534 0 40 JKAB O=C(NC[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95750634 BAFGGIURIPOBEL-XMMPIXPASA-N 477.560 6.136 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/CCC(=O)O)c2nc3ccccc3s2)cc1 96767644 JNLOHJRSOHYVMT-FXBPSFAMSA-N 465.578 6.863 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(OC)cc1 101469745 JFSQSFIOKJOVIF-ONOMSOESSA-N 452.554 6.655 0 40 JKAB CC(=O)Oc1cccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)c1 101597406 RJSRNEYIKUGVKX-MUUNZHRXSA-N 480.564 6.718 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)n2[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C 102255156 BTJUTZICNJONCN-YDZRNGNQSA-N 496.633 5.632 0 40 JKAB COc1ccc(-c2csc(C3=C(O)CN(c4ccccc4Br)C3=N)n2)cc1OC 102728133 ZUQAJAVUTHRJDU-UHFFFAOYSA-N 472.364 5.356 0 40 JKAB O=C1[C@H]2[C@@H](c3ccccc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 102732740 GSCIUQJEBZPKDM-PWRODBHTSA-N 473.743 5.698 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc(C(F)(F)F)c3)C2=O)cc1 102768211 DLMAWDOBBYYXGS-RJGXRXQPSA-N 482.458 5.155 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C(C)C)cc1 102861352 DWIBFBWNCRXXRI-JHOBJCJYSA-N 480.608 7.210 0 40 JKAB CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccccc1N1CCN(c3cccc(Cl)c3)C[C@H]12 103405333 ZOVCZUUYMFYBOT-AHKZPQOWSA-N 456.977 5.000 0 40 JKAB COC1(OC)[C@]2(C)C(C)=C(C)[C@@]1(C)[C@H]1CC[C@@H]3[C@@H](CC[C@@H]12)[C@]1(C)C(C)=C(C)[C@]3(C)C1(OC)OC 104129714 HMMFHTUFQBGNEC-HLZZPSIPSA-N 472.710 6.756 0 40 JKAB Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)c1C 104163680 FGCHGSXDUVWBTR-NXPNQGMMSA-N 473.998 5.255 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccccc1F 106971552 BZFFWVHIIZEJEC-UHFFFAOYSA-N 499.207 7.485 0 40 JKAB CC(C)Cc1nc(CSc2nnc(COc3ccccc3F)n2[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)no1 109011479 QDTRFTUZTGDZPR-XWSJACJDSA-N 485.629 5.867 0 40 JKAB Nc1c(Br)cc(Br)cc1-c1nc2ccc(Br)cc2s1 118716757 FPFNLLICLPBDDE-UHFFFAOYSA-N 462.992 5.833 0 40 JKAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118922790 DFOFHELKYLKULT-QAJUSHAPSA-N 476.654 5.923 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1OCC 214817699 NHDDJGNFRQWBSR-YBFXNURJSA-N 452.359 6.027 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(OC(C)C)cc2)ccc1Cl 216372722 WCMVXTDGJYVCFB-UHFFFAOYSA-N 472.994 5.166 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 222618292 TUFVDPIJVMIJMQ-HYBUGGRVSA-N 475.098 5.977 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)cc1 222779829 YXOYAQVBCIOMMD-XMMPIXPASA-N 469.412 5.230 0 40 JKAB CC[C@@H](C(=O)NCc1cccc2ccccc12)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222884967 GJGYZEUBUKUWGA-FQEVSTJZSA-N 465.402 5.008 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1C 223315284 IFPXSWSMILQWGV-RPLLCQBOSA-N 472.629 5.237 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c1 223317651 JILADILUZUTOIN-BWAGFHJFSA-N 472.536 5.043 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 223899625 SIIMRRRZFPBLHK-OAQYLSRUSA-N 453.385 5.399 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@H](C)c3ccccc3)ccc2Cl)cc1C 223970046 QASFGAAEPSMAGG-SFHVURJKSA-N 456.995 5.291 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224031275 OXWWIVOUEWTXNX-LOSJGSFVSA-N 489.984 6.209 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224080631 FWTKOIXYRNTWNK-IBGZPJMESA-N 489.591 5.051 0 40 JKAB Cc1cc(C(=O)Nc2ccc3c(c2)oc2ccccc23)ccc1NS(=O)(=O)c1ccccc1 224089379 XIHAOQSOQDMRGK-UHFFFAOYSA-N 456.523 5.948 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1c1ccccc1 224182764 HPNZZRRTEUAICH-XZOQPEGZSA-N 466.393 6.826 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccc(Cl)c(C)c1 224210662 BEDMRUDWWVPQFN-UHFFFAOYSA-N 490.024 7.640 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 224249495 FAWGWFZJVUZJDB-RPWUZVMVSA-N 480.420 7.134 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 224327734 DBEFWFITBDOEBU-HSZRJFAPSA-N 493.500 6.342 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 224360099 GEMHBKWDVXNRCA-IZZNHLLZSA-N 495.677 6.783 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1 224380543 GCCYQYPUDMZIPH-VSGBNLITSA-N 483.637 7.041 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224387869 FGKQQQUFQPUORW-KRWDZBQOSA-N 467.462 5.583 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)c1 224543935 YPIGEEPVGHAUOW-VSGBNLITSA-N 476.605 6.211 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1CSc1ccc(Cl)cc1 224673820 MANOCMPDYJSTOQ-UHFFFAOYSA-N 466.817 7.590 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3sccc3C)cc2)cc1 224726698 VROJXLSREBTRSV-ZEQRLZLVSA-N 473.623 6.430 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 224733061 RIOZWYNYQKEQSP-VWLOTQADSA-N 457.058 5.976 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1F 224877015 YEPNFMQNXPOASS-GOTSBHOMSA-N 464.953 5.548 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 224904707 NFNAUNUCNVPWEY-SANMLTNESA-N 463.021 5.437 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)ccc1F 224913434 MZRPYKHHUFRUKV-DQEYMECFSA-N 477.992 6.928 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1Cl 224953645 IEVVCZGLNHMKKM-DNQXCXABSA-N 476.005 5.166 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 225094196 JOGRRLGLRBUEEQ-VWLOTQADSA-N 455.042 5.837 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 225152564 RPKODIUQZNRFGX-GOSISDBHSA-N 477.045 5.828 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 225195351 SNJFVPFWMCUAJM-OAQYLSRUSA-N 467.462 5.560 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 225305523 BPDOMWHYNLWTJL-VWLOTQADSA-N 485.455 6.413 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225499280 ATZHKXGWIYQDCX-XMMPIXPASA-N 475.460 6.182 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225553213 AYYSKDFHHDVDDC-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 225604204 OUBDBMDPHNDBNK-IIBYNOLFSA-N 495.845 5.203 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 225710354 ZPZLYWXNPVCMNU-FDDCHVKYSA-N 463.449 5.957 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225746609 FZFMMFZMNSEZEV-MUUNZHRXSA-N 488.697 5.808 0 40 JKAB C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)C1 225975762 ICXNVZWHGIUWNL-INIZCTEOSA-N 478.493 5.818 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@@H](c4cncc(Oc5ccccc5)n4)C3)CCOCC2)cc1 257241086 HWNWSGSBXJGMDY-JOCHJYFZSA-N 457.574 5.032 0 40 JKAB O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257268785 MNEQZZPMCIQKHS-QGZVFWFLSA-N 465.912 5.733 0 40 JKAB Cc1ccc(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)c(OCc2cccc(Cl)c2)c1 257279839 OIJWXDXFXFTTDJ-UHFFFAOYSA-N 483.895 5.365 0 40 JKAB Cc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2ccccc2Cn2ccnc2C)C1 257318772 VPGQOMITLAFQDB-HSZRJFAPSA-N 467.573 5.150 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccc(OCc4ccc(C(=O)O)cc4)cc3)N21 260762779 HKQZESGGPCZAKD-HUVFLSCGSA-N 459.571 5.338 0 40 JKAB O=C1CS[C@@H](c2cc(Br)ccc2OCc2ccccc2)N1c1ccc(Cl)cc1 408555728 IBVCZNCQGXFMAX-QFIPXVFZSA-N 474.807 6.460 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1NC(=O)c1cccc(Cl)c1 408555737 FVXFTIOQMWQCSL-UHFFFAOYSA-N 499.803 6.099 0 40 JKAB O=C(COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1Cl)Nc1ccccc1F 408557521 OJSPZMKZICFBCY-UHFFFAOYSA-N 476.935 6.901 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1NC(=O)c1cccc(Cl)c1 408561826 VTIDLKOVFXHTCE-UHFFFAOYSA-N 477.007 5.514 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2c(C)cccc2Cl)cc1OCC 408625087 WSUFLXOBBYZWFA-UHFFFAOYSA-N 473.738 5.693 0 40 JKAB CCc1nnc(S/C(=C\c2ccc(OCc3cccc4ccccc34)c(OC)c2)C(=O)O)o1 408633162 WRNMJLGNSFLCKE-HMAPJEAMSA-N 462.527 5.591 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1 408644566 GUZHSSCFKLBXAG-UHFFFAOYSA-N 482.920 5.042 0 40 JKAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(Cl)cc1 408645150 HMFVRWUAYOSGOZ-IRXDYDNUSA-N 493.774 5.062 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1 408669029 VSRFIARJICCQFG-MONBJTKQSA-N 471.981 5.753 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1C 408682405 YCSXRQJETQWIFB-HXUWFJFHSA-N 474.582 5.663 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(C)cc3C)nn2-c2ccc(Cl)c(Cl)c2)cc1 408693965 GFCAZIUYHIEZKO-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705194 ZOCPDRRTYBSXSC-QHCPKHFHSA-N 491.827 6.673 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]12 408720726 XQIVDDFVHQWIBA-OREYSHIXSA-N 461.561 5.711 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1Cc3ccccc3[C@H]21 409000999 ZOUZMWMEIJJIQY-UPRLRBBYSA-N 481.979 7.088 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)c(C)c1 409015341 OUWZETZAXUQOIP-UHFFFAOYSA-N 466.390 5.736 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2cccc3ccccc23)C(=O)N1Cc1ccc(F)cc1 409016753 VPFPXWWELAYCQW-PCLIKHOPSA-N 452.485 5.651 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)ccc1OCc1ccc(F)cc1 409055340 YRCHJLHSBLUPAL-IWIPYMOSSA-N 497.519 5.668 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C1=O 409058961 PVVJJNNJLUDISP-WQRHYEAKSA-N 454.350 6.548 0 40 JKAB CC[C@H](C)Oc1c(Br)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409070907 PKLHQDYRDRRGCH-UWONZBIMSA-N 479.758 5.386 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2F)c(C)c1 409121610 YYHJCNUVEXXHIR-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Cl)c1OCc1ccccc1F 409128923 LHWPVJVMSXFYAF-XDHOZWIPSA-N 465.930 5.140 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)cn(Cc3ccc(F)cc3)c12 409128940 JJSJEXFFFRWPPO-CFRMEGHHSA-N 490.987 7.285 0 40 JKAB COc1cc(Br)cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c1OC 409129066 QPLUMTXEXJTYCM-LDADJPATSA-N 462.365 5.135 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(Cl)cc1 409129263 KQLYXCQMNXIUSW-UHFFFAOYSA-N 495.000 5.726 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N1CC1CCCCC1 409134001 RHLCDEZWAFLMPD-LPYMAVHISA-N 476.425 7.189 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 409163201 NMFKPOFWMLZRAH-XKZIYDEJSA-N 464.518 5.441 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C1=O 409214823 ZCVUTBAXHOWDKQ-YOBACFSGSA-N 497.016 6.029 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 409217357 BRJGAZYNRDUPGK-ODLFYWEKSA-N 462.930 5.333 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2)C1=O 409247581 DKLDXYGVBYFDND-CPNJWEJPSA-N 462.365 5.101 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409248012 JLQZDHPIPBHFAE-FYJGNVAPSA-N 496.412 6.044 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409345750 NNHMETJLCVDXHK-HSZRJFAPSA-N 479.650 5.279 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c1cc(C)cc(C)c1 409388412 GDQMVFJLKLZPBU-UHFFFAOYSA-N 488.609 5.608 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)cccc3C(C)C)cc2)cc1 409411507 IBHHYUSCBQARLI-UHFFFAOYSA-N 452.576 5.204 0 40 JKAB O=C1C[C@@H]2CCN(Cc3ccccc3Cl)C[C@@H]2CCOc2ccc(-c3cccnc3)cc2N1 1534646093 BRZJRLJVYDIBPW-UNMCSNQZSA-N 461.993 5.651 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H](C)Sc2nnc(NC(=O)CCc3ccccc3)s2)c(C)c1 679279 INTIKWMMHKGBQW-KRWDZBQOSA-N 454.621 5.154 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2 1331594 JEANDMJHKKFYDK-NDEPHWFRSA-N 498.604 5.419 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCCC3)Cc3ccco3)cc12 1339737 DYDIKBSQJDFYIQ-UHFFFAOYSA-N 476.602 5.080 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1371115 CAJPGVZDZAFKIQ-HSZRJFAPSA-N 467.013 5.317 0 40 JKAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2OC)c1 1413912 DLOYRKPGDJYOOS-UHFFFAOYSA-N 491.569 5.428 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1Cc1ccc(F)cc1)Nc1ccc(Cl)cc1 1421151 DOTUIFSNQVTYBQ-OAQYLSRUSA-N 485.943 5.149 0 40 JKAB C(=C(/Cn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1)c1ccccc1)\c1ccccc1 2062727 CIQRMRKCAOOPTC-MKFPQRGTSA-N 488.634 9.125 0 40 JKAB CCOc1cccc2c1N(C(=O)c1ccc(-c3ccccc3)cc1)C(C)(C)c1ssc(=S)c1-2 2063152 KFGAWJKJDRECTF-UHFFFAOYSA-N 489.687 8.167 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2253014 VFCONLZHJWSZMW-UHFFFAOYSA-N 471.453 6.897 0 40 JKAB COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)cc1OC 2305787 RIUGZJGKMMEMAN-XLIONFOSSA-N 460.456 5.121 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc(Cl)c(C(F)(F)F)c1 2396343 UPXJNCQORNNABL-UHFFFAOYSA-N 498.939 6.051 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)ccc1OCC(C)C 2434167 WQFQCABUCBQTBW-RUZDIDTESA-N 479.573 5.197 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1 2443773 IXGGPSGHOKQNAR-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB Cc1nc(SCC(=O)Nc2cccc(Cl)c2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 2447489 RGVWANJSFVJQNN-UHFFFAOYSA-N 485.034 5.783 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 2452217 NIIQEDXUZJGNEJ-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB COc1ccc([C@H](Nc2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1OC 2546467 JAGVOGWWXCJCIQ-VWLOTQADSA-N 473.598 6.231 0 40 JKAB COc1ccc(/C=C2/N=C(SCCCC(=O)c3ccccc3)N(c3cccc(OC)c3)C2=O)cc1 2662568 QJLFZLRGAPHEOH-XIEYBQDHSA-N 486.593 5.844 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(oc4ccccc43)c2=O)cc1 2715942 OBOBCVFVVIQLMO-UHFFFAOYSA-N 459.502 5.310 0 40 JKAB COc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3sc4c(c3c2=O)CCCCC4)cc1 2726198 RLBICQDIBAKYAP-UHFFFAOYSA-N 456.633 5.432 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nnc(S)n4-c4ccc(C)cc4)c3N2)cc1 2792593 FDCVXXKJGGTUBK-OALUTQOASA-N 486.523 5.397 0 40 JKAB Cc1cc(OCc2ccc(C(=O)Nc3nccc(-c4ccc(OC(F)F)cc4)n3)o2)ccc1Cl 2794503 LUJFZPYJBWLQNG-UHFFFAOYSA-N 485.874 6.131 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C)c4)cc3N2)cc1OC 3012127 AAHRBLZVOCJLPA-OXJNMPFZSA-N 460.456 5.121 0 40 JKAB O=C(Nc1ccc(-c2noc(-c3cccc(Br)c3)n2)cc1)c1cccc(Br)c1 3013701 CDFSMYBBSFIMBC-UHFFFAOYSA-N 499.162 6.181 0 40 JKAB Cn1nc(CSc2ccc(Cl)cc2)c(CSc2c(Cl)cccc2Cl)c1Cl 3105788 JPDHOGGZKJKVAK-UHFFFAOYSA-N 464.270 7.618 0 40 JKAB O=C(c1cc2cc(Br)cc(Br)c2o1)N(c1ccccc1)c1ccccc1 3181379 PBAKWWPNDRKJNF-UHFFFAOYSA-N 471.148 6.936 0 40 JKAB Clc1ccc(SCc2nc(N[C@H]3CCCc4ccccc43)c3c4c(sc3n2)CCC4)cc1 3285299 HJDOKOCXRHGTAV-NRFANRHFSA-N 478.086 7.615 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)c2cccc(Oc3ccccc3)c2)c2ccccc2)c1 3290384 SOASIVLBODQFDS-MHZLTWQESA-N 451.522 6.633 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)NCC(C)C)nnc2-c2ccc(Br)cc2)c1 3317019 KYDJHMAVRUWDFZ-UHFFFAOYSA-N 473.440 5.178 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3sc4c(c3c2=O)CCCC4)cc1Cl 3317853 ZAACVOKKJDFRMX-UHFFFAOYSA-N 488.078 5.392 0 40 JKAB COc1cc(CCC(=O)NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC 3333525 CVRXWJDTUGYDKP-JOCHJYFZSA-N 458.558 5.075 0 40 JKAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)c2cc(C)n(CCc3ccccc3)c2C)n1 3376922 WMYNEPBCGUZJHQ-UHFFFAOYSA-N 481.021 5.770 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5[C@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2C1(C)C 5161235 UDXDFWBZZQHDRO-FGYPPVLXSA-N 468.766 8.596 0 40 JKAB in-man Cc1ccc(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2-c2ccccc2)cc1C 6443454 DUYKSSHKBOEXHL-UHFFFAOYSA-N 471.630 5.844 0 40 JKAB CCN(CC)C[C@H](CC[C@@H](CN(CC)CC)C(=O)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 8387044 XGDPBXQPYHDREZ-UIOOFZCWSA-N 496.692 5.466 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)[C@]2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1 8438015 NOJAWQTWKJGNTG-UHHZJNINSA-N 487.606 5.549 0 40 JKAB Cn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1 8635845 PTVAWDAWXNVJFC-IPELMVKDSA-N 490.551 5.594 0 40 JKAB biogenic,in-vitro COc1cc(C)c(NC(=O)c2cn(Cc3ccccc3Cl)nc2-c2ccccc2)cc1OC 8762568 POZGBHAFDWSXLS-UHFFFAOYSA-N 461.949 5.830 0 40 JKAB C/C(=C1/OC(=O)[C@]1(C)c1ncc(C(F)(F)F)cc1Cl)c1ncc(C(F)(F)F)cc1Cl 8781955 CJPUNEKUOULNJX-ACQAZONXSA-N 471.184 6.067 0 40 JKAB C[C@H]1CCc2nc(NC(=O)c3ccccc3SCC(=O)N3CCc4ccccc43)sc2C1 8825563 BBZANZXBYVZJLZ-INIZCTEOSA-N 463.628 5.202 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 8831809 HPMMUWAROLNKJO-DHZHZOJOSA-N 455.366 6.931 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1Cl 8832320 FYBVGKSQBCBCGS-UHFFFAOYSA-N 459.329 5.905 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCCOc3cccc(C)c3)CC2=O)c1 8871399 YDTMBVPECZERLN-OAQYLSRUSA-N 455.558 5.343 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](CC3CCCCC3)N1C(SCc1ccccc1C)=N2 8925852 HQZOMSQJFBUZLG-QFIPXVFZSA-N 477.630 5.875 0 40 JKAB COc1ccccc1C(=O)NC(Nc1nc2c(C)c(Cl)ccc2s1)(C(F)(F)F)C(F)(F)F 8969376 ACZHKXULYGUZCT-UHFFFAOYSA-N 497.848 5.930 0 40 JKAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccccc1Br 9002291 DGBHXQAGRZQCMA-UHFFFAOYSA-N 466.378 5.073 0 40 JKAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccccc1Cc1ccccc1 9128074 SEDQFJGTUCCOSR-UHFFFAOYSA-N 457.580 5.416 0 40 JKAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccccc3SC[C@H]3CCCO3)c2)cc1 9197900 HNTGVRDJWXJXCR-OAQYLSRUSA-N 498.626 5.019 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccc(OC[C@H]2CCCO2)cc1 9226733 ONBXAMHXDPCMSR-CXAGYDPISA-N 454.748 5.066 0 40 JKAB COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(Oc4ccccc4)cc3)nc12 9274218 HHDAGPXPSNVELD-UHFFFAOYSA-N 497.576 6.348 0 40 JKAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N12 9280952 SYPXQUYAKSOJLY-UUROJUAVSA-N 496.994 5.601 0 40 JKAB CCOc1ccc(C(=O)c2c(N)c(C(=O)Nc3cc(Cl)ccc3OC)c3ccccn23)cc1 9316952 KAWFOJHSNVKNOT-UHFFFAOYSA-N 463.921 5.066 0 40 JKAB COc1cccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)C(=O)c4cccc(Cl)c4)nnc23)c1 9495033 AQIWHYDNIONXJD-HNNXBMFYSA-N 490.972 5.059 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(Oc3nc(C)nc4sc5c(c34)CCC5)cc2)cc1 9597208 VHSAPARAQUFNJA-UHFFFAOYSA-N 467.572 5.090 0 40 JKAB O=C1N[C@@H](c2cccc(Oc3ccccc3)c2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 9637502 RHFMOOIGEUEFAI-JTAQYXEDSA-N 490.865 5.236 0 40 JKAB CCN(CC)C(=O)[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccccc1 9646406 XCHZDIVNMXGSKX-QFIPXVFZSA-N 461.566 5.170 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 9669715 JJRUXCJREAGJRG-UHFFFAOYSA-N 453.542 5.307 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc2)c1 9699891 RSZWDDMSYGZIDH-MHZLTWQESA-N 476.532 5.633 0 40 JKAB Brc1cc2c(c(CSc3nncn3-c3ccccc3)c1)O[C@@H](c1ccccc1)OC2 9703785 YAGJNVVPNMWYAF-QFIPXVFZSA-N 480.387 5.930 0 40 JKAB COc1cccc(-n2cnnc2SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)c1 9789695 YRMSVCMMXYETHW-JOCHJYFZSA-N 474.611 5.248 0 40 JKAB Cn1c(Cc2cccs2)nnc1SCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2 9873300 VEETUKRMYBGMSE-UHFFFAOYSA-N 495.699 5.128 0 40 JKAB C[C@H]1CCc2c(sc3nc([C@@H](C)Sc4nnc5sc6ccccc6n45)[nH]c(=O)c23)C1 9956232 NGSWSFUNRQFHDD-WDEREUQCSA-N 453.618 5.220 0 40 JKAB O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 10035108 DWJGHDLMUGKSPP-DEOSSOPVSA-N 480.564 6.076 0 40 JKAB C[C@@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10111936 OUBMWYDHDSLTIT-HXUWFJFHSA-N 464.631 5.441 0 40 JKAB Cc1cc(Nc2nc3ccccc3nc2Nc2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1 11692203 QWAPLZIKDNECEP-UHFFFAOYSA-N 461.356 6.918 0 40 JKAB COc1ccc(-c2c(C)c3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3oc2=O)cc1 11865116 YZDFUDGVBAPRNA-UHFFFAOYSA-N 476.481 5.022 0 40 JKAB biogenic Cc1c(CC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 11867133 SMUHEIXGLOSHKL-AFJIDDCJSA-N 471.553 5.211 0 40 JKAB biogenic CCOc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(C(=O)OC)cc2)cc1 12196639 ZPLOHGCXGRBBRE-ZEQKJWHPSA-N 458.514 5.123 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2Cl)C(=O)c2ccco2)cc1 12478626 SJUGOIMMUGULHT-VWLOTQADSA-N 480.992 5.774 0 40 JKAB S=C(Nc1ccccc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 12524145 SYYDJKMBCPYRHT-LZJROTJSSA-N 492.475 7.987 0 40 JKAB Cc1ccc(OCC(=O)Nc2nc(-c3ccccc3)c(-c3nccn3C)s2)c(Br)c1 12532319 CIGPQHSIUNKDQD-UHFFFAOYSA-N 483.391 5.299 0 40 JKAB Cc1nc(Cc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)o2)cs1 12554756 UWAVDIPKVZMUDT-UHFFFAOYSA-N 497.568 5.165 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3-c3ccccc3)n2)c(OC)c1 12554991 GTZSCRGEKKWZGO-UHFFFAOYSA-N 477.571 5.355 0 40 JKAB CC[C@H](C)N(C(=O)CSc1nnc2n(-c3cccc(C)c3C)c(=O)c3ccccc3n12)[C@@H](C)CC 12609667 XAQKZECNPFAGGF-OALUTQOASA-N 491.661 5.168 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 12656396 VTLULZSVBIUCIS-VCOUNFBDSA-N 453.608 5.683 0 40 JKAB COc1cc2oc3ccccc3c2cc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(C)(C)N2C1=O 12662017 YJBPLRKXTSEBOR-NRFANRHFSA-N 465.509 5.705 0 40 JKAB biogenic CN(C(=O)CSc1ccccc1C(=O)NCc1ccc(C(F)(F)F)cc1)C1CCCCC1 12736979 WUSQVZDUBACZQU-UHFFFAOYSA-N 464.553 5.519 0 40 JKAB Cc1cc(-c2cc(C(=O)N3CCN(C)c4nc5ccccc5nc43)c3cnn(C(C)C)c3n2)c(C)s1 12775594 ZCSQOCHMOIBEFD-UHFFFAOYSA-N 497.628 5.397 0 40 JKAB Cc1c(CC(=O)NCCc2c[nH]c3ccccc23)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 12898435 RDPYVRRJBPSNIL-UHFFFAOYSA-N 476.532 5.897 0 40 JKAB biogenic COc1ccc(Cl)cc1N(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13025780 GSEBYDIOPWUKNQ-HSZRJFAPSA-N 470.928 5.528 0 40 JKAB CCOc1cc(-c2noc(CCCC(=O)Nc3ccc(C)cc3)n2)cc(Br)c1OC 13494727 WVMFGTCCXBLZSU-UHFFFAOYSA-N 474.355 5.176 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)c(OC)c1 13497856 XSJXMQQLJVGNJC-SANMLTNESA-N 496.604 5.280 0 40 JKAB Cc1cc2cc(CN(Cc3cccnc3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C 13498887 WLPCZTZZEJUVNP-MHZLTWQESA-N 499.663 5.431 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C3(c4nnnn4C4CCCC4)CCCC3)cc2c1 13501221 QXLWQIQPZBTIPK-UHFFFAOYSA-N 482.632 5.410 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(-c2ccccc2)cc1 13526696 CRDTWPKHJDTXSV-UHFFFAOYSA-N 462.958 6.060 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3sccc3C)c(-c3sccc3C)n2)cc1 13566479 QBFFWBBZJYCVGZ-UHFFFAOYSA-N 453.614 5.929 0 40 JKAB C[C@@H](Sc1ccc(NC(=S)Nc2ccccc2)cc1)C(=O)Nc1cnc2ccccc2c1 13579169 QMXPXSGSSFRWAL-QGZVFWFLSA-N 458.612 6.163 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1 13668373 IPQBHKKYEREGIT-LJQANCHMSA-N 482.621 5.580 0 40 JKAB O=c1c2ccccc2nc(/C=C\c2ccc(Br)cc2)n1-c1cccc2ccccc12 13773663 SCJLYWBHTQVTBP-VKAVYKQESA-N 453.339 6.472 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)cc2)cc1 14155418 LLSSODADSFEOIF-UHFFFAOYSA-N 467.678 8.079 0 40 JKAB CC(C)(C)[C@H]1CCc2sc(-c3nnc(CSc4nnc(-c5cccnc5)n4C4CC4)o3)cc2C1 14245845 YSPAOVRDOCCLRL-KRWDZBQOSA-N 492.674 6.230 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)c(O)c2)c(Cl)c1 14270167 XBDHDDKNZANQNE-UHFFFAOYSA-N 465.962 5.906 0 40 JKAB CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1Br 14279105 ZHTQYOOETRGEPG-CYBMUJFWSA-N 479.440 5.412 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1nc(Cl)c(Cl)c(Cl)c1Cl 14583370 SBNYVEGMZCJXHE-UHFFFAOYSA-N 477.156 5.842 0 40 JKAB CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1 16043981 VQKNESGKBPKSES-JOCHJYFZSA-N 486.490 6.102 0 40 JKAB COc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16195592 IUWHBGNCVWMRFS-INIZCTEOSA-N 475.210 5.612 0 40 JKAB S=C(NCc1ccc(CNC(=S)Nc2ccccc2Cl)cc1)Nc1ccccc1Cl 16238003 YWWNDQBEEPTNIQ-UHFFFAOYSA-N 475.470 5.967 0 40 JKAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4ccc5ccccc5c4)c(Cl)c1=O)(C3)C2 16545853 YYDPCZNAYOEUGS-PISAZTPISA-N 463.965 5.564 0 40 JKAB COc1ccc2nc3c(cc2c1)c(NC(=O)c1ccccc1Br)nn3CC(C)C 16956866 VKSWOTNGWTWKKP-UHFFFAOYSA-N 453.340 5.264 0 40 JKAB Cc1ccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3-c2ccccc2)cc1C 17052912 MUDCOAPAKZCEOH-UHFFFAOYSA-N 488.639 6.635 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cc(Cl)cc(Cl)c1)c1ccc(F)cc1 17208152 QXOBHTOYKFWYDO-UHFFFAOYSA-N 463.321 5.620 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cccc2ccccc12 19818285 RBXQBWHBGDRONA-LOSJGSFVSA-N 455.558 5.351 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 19868283 MIYGOJQHDGVOOO-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](CC(C)C)c3ccccc3)ccc2C)cc1C 20050345 YKVCVJVHYPFPRF-VWLOTQADSA-N 464.631 5.930 0 40 JKAB O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccc(-c2cc(Cl)cc(Cl)c2)o1 20140130 JZMGCFUNAOPFQY-UHFFFAOYSA-N 462.716 6.911 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4)cc3)nc2c1 20314202 HVEQHUGIQDKDGX-KRWDZBQOSA-N 459.571 5.900 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)C(c4ccccc4)c4ccccc4)ccc3o2)cc1OC 20411983 YVBWZVVMNHXJCM-UHFFFAOYSA-N 464.521 6.283 0 40 JKAB COc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccc(F)cc1 22073856 GTVGWBCYPMXUEJ-UHFFFAOYSA-N 474.414 6.234 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)c3ccc(Br)cc3)n2-c2ccccc2)cc1 22409571 APPUHFZZNOGKEX-UHFFFAOYSA-N 493.430 5.925 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C)cc3C)nc2c1 22569195 BTBYJIBZMNKARQ-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB CCCCC1=N[C@H]2Sc3c(ncn4c(SCC(=O)Nc5ccccc5)nnc34)[C@H]2C2=C1CCC2 26959994 BYMXXVNEHXFQAU-YKSBVNFPSA-N 490.658 5.496 0 40 JKAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ncccc3C)nn1-c1ccccc1Cl)C2 32094623 QRWQUSWUBHLRRE-UHFFFAOYSA-N 460.921 5.070 0 40 JKAB Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2ccccc2c(=O)n1Cc1ccco1 32984770 IMNZGOZVWORFQG-UHFFFAOYSA-N 463.946 5.947 0 40 JKAB O=C(Nc1ccccc1OCc1cc(=O)n2cc(Cl)ccc2n1)C12CC3CC(CC(C3)C1)C2 33068219 UVHVNZWUUDZDSG-UHFFFAOYSA-N 463.965 5.082 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2s1)NCc1ccco1 33320707 IIKBBTYMJOADLY-UHFFFAOYSA-N 490.969 5.734 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1 33621185 CITJWXRRGRBQSM-UHFFFAOYSA-N 462.933 5.590 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc4ccccc34)cc2)cc1 33666592 KDHSFCPSCLJLOQ-UHFFFAOYSA-N 476.554 5.057 0 40 JKAB COc1ccc(-c2csc(NC(=O)C(c3ccccc3)c3ccccc3)n2)cc1Br 34967019 FDYDORPIDLLOAJ-UHFFFAOYSA-N 479.399 6.352 0 40 JKAB COc1cc(/C=C2/SC(Nc3ccccc3C(=O)O)=NC2=O)ccc1OCc1ccc(Cl)cc1 35042806 BCZMCWUHCUCYNK-LPYMAVHISA-N 494.956 5.708 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc2ncccc2c1)N(Cc1cccs1)C(=O)c1ccc(O)cc1 35288786 MEYDFHQXFMGGKV-SANMLTNESA-N 485.609 5.444 0 40 JKAB O=c1[nH]c(O)c(C2=Nc3ccccc3N[C@H](c3ccc(-c4cccc(C(F)(F)F)c4)o3)C2)c(=O)s1 35622407 RTQDQQBPTMNTMW-INIZCTEOSA-N 499.470 5.459 0 40 JKAB CCc1ccc(-c2noc(CCC(=O)Nc3nc(-c4ccc(OC)cc4OC)cs3)n2)cc1 40039995 RKZCNTIDKSNHLO-UHFFFAOYSA-N 464.547 5.011 0 40 JKAB Cc1cc2nc(COC(=O)c3ccc(Cl)c(NC(=O)c4ccc(C(C)(C)C)cc4)c3)cc(=O)n2o1 41077249 PVBJDYABOQIZIY-UHFFFAOYSA-N 493.947 5.156 0 40 JKAB CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1cc2ccccc2cc1OC 45890567 QBXVSRDWOQUPQB-UHFFFAOYSA-N 492.211 6.079 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 57640740 GICRKCSJKXEUSM-XMMPIXPASA-N 460.582 5.075 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641795 UMXQFZFLECUFRE-NDEPHWFRSA-N 492.627 5.333 0 40 JKAB CCn1nc(C)c2nc(SCc3cc(C)ccc3C)n(Cc3ccc(Cl)cc3)c(=O)c21 64817208 OWBSQZPZPXIUHB-UHFFFAOYSA-N 453.011 5.532 0 40 JKAB COC(=O)COc1cc(-c2ccc(Cl)cc2)nc2ccc(NC(=O)c3ccccc3OC)cc12 65034035 FAAWDNUDQYMDHP-UHFFFAOYSA-N 476.916 5.368 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1ccccc1C(F)(F)F 67216431 WNVHTJZIJRUZFI-UHFFFAOYSA-N 495.935 5.850 0 40 JKAB Cc1c(-c2nc(-c3cccs3)no2)sc2ncn(Cc3ccccc3C(F)(F)F)c(=O)c12 67260413 UAPNHCDXPRPSAU-UHFFFAOYSA-N 474.489 5.612 0 40 JKAB CC(C)(C)OC(=O)N(c1ccccc1)c1ccc([C@H]2CCCCN2C(=O)OC(C)(C)C)cn1 72215830 RIVNVDYUGDDZQA-OAQYLSRUSA-N 453.583 6.617 0 40 JKAB O=C(Nc1ccnc2ccc(C(=O)c3cccc(C(F)(F)F)c3)cc12)c1cccc(C(F)(F)F)c1 72414074 YOSJDODHYQRQIB-UHFFFAOYSA-N 488.387 6.756 0 40 JKAB CN1C(=O)[C@@H](NC(=O)Nc2cccc(SC(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21 95929305 PLCDEYTXCMWNRX-OAQYLSRUSA-N 484.503 5.260 0 40 JKAB CCN1C/C(=C/c2ccc(OCc3ccccc3)cc2)c2nc3ccccc3c(C(=O)O)c2C1 97993219 JJWDFMYUDDAENF-JWGURIENSA-N 450.538 5.888 0 40 JKAB COc1ccccc1OCCN1C(=O)S/C(=C/c2cc(C)n(Cc3ccccc3)c2C)C1=O 98086384 ZFNPCMPWCPJMNU-LFVJCYFKSA-N 462.571 5.277 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccco1 100429256 RECBMKIZBSISHS-PBBNMVCDSA-N 454.570 7.410 0 40 JKAB Cc1cc2c(cc1C)N[C@H](c1c(C)n(C)n(-c3ccccc3)c1=O)C1=C(O)CC(C)(C)CC1=N2 100616655 LYNVANYSMXNIEB-AREMUKBSSA-N 456.590 5.973 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Br)cc3)C2=O)cc1C 102700120 VKVKBVQYPQPHFH-RJGXRXQPSA-N 477.358 5.117 0 40 JKAB CCN(CC)c1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccco4)C3=C(O)C2)cc1 102880841 ICBIFIRGGVRYHU-KCWXNJEJSA-N 469.585 6.696 0 40 JKAB Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)c1 103683652 QSTZEKRXQRQJSR-NXPNQGMMSA-N 473.998 5.255 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1 108995082 JSYGFXPIHGTHOG-UHFFFAOYSA-N 453.995 5.619 0 40 JKAB Cc1ccc(C)c(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 138523382 FQQJVFYUZMWBNN-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB Cc1cccc(C)c1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1 138906699 MRUIJXAOJXEHSA-UHFFFAOYSA-N 494.975 5.958 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccc(Oc2ccccc2)cc1 139092731 FWCJPKSIXSIVPU-UHFFFAOYSA-N 487.339 5.686 0 40 JKAB CCCC[Sn](CCCC)(CCCC)c1nc(C(F)(F)F)c(C)s1 199563661 HKIZQRPDLLQOHH-UHFFFAOYSA-N 456.206 6.526 0 40 JKAB Clc1ccc(-c2nn3c(-c4ccccc4)cc(-c4ccccc4)nc3c2Br)cc1 215880667 XKSWAPAIGUKVGS-UHFFFAOYSA-N 460.762 7.146 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 222567702 RLPBGFALDKTAAN-JPYJTQIMSA-N 495.516 5.991 0 40 JKAB COc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Br)c1OC(C)C 222574620 HFNAZYIINWXNPU-FASAQXTFSA-N 462.413 5.229 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 222739759 WSHXSZMZKVKOGU-XMMPIXPASA-N 499.438 5.375 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222744116 PHNMRKCOWTYYOF-HHHXNRCGSA-N 460.593 5.089 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1)c1ccc2c(c1)CCCC2 223056934 WFKQJXWPCZRUEH-RUZDIDTESA-N 497.060 6.209 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 223086624 LBEJXEORYCPNAY-RUZDIDTESA-N 499.051 5.489 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(C)cc1 223204503 NNEQVSPNFIUISH-RTBURBONSA-N 491.495 5.323 0 40 JKAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223285809 XWGXTEUUKOQGES-NHCUHLMSSA-N 461.418 5.183 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1C(C)C 223313727 KRDSVMKCFDXANF-OAQYLSRUSA-N 494.657 6.036 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 223651620 SSZQOVSSYHHNRI-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1cc(Cl)cc(Cl)c1 223664610 LOECFRKJAYUHMI-UHFFFAOYSA-N 463.342 5.298 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223756225 LPZIKJPHEKONQH-UIOOFZCWSA-N 460.647 6.191 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 223853036 JYBBWWJNMAVBPL-IBVKSMDESA-N 497.466 6.091 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 223945006 HHMVRVJQWYUHDA-OAQYLSRUSA-N 453.385 5.399 0 40 JKAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccc(Cl)c(C)c1 224202288 WGNSEAWFPQHTMX-UHFFFAOYSA-N 464.776 6.473 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(C)cc1 224221343 SMYAZPVYBGKAGU-LOSJGSFVSA-N 468.582 5.144 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224246761 FUNJWSQVFSTMDE-MUUNZHRXSA-N 470.657 5.709 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224410426 MGOCVOCWWMDEKV-SVBPBHIXSA-N 464.569 6.342 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224455920 XWLMGOANNSZNNO-SANMLTNESA-N 476.592 5.068 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224479763 KDIDQBCEZPYNHX-HXUWFJFHSA-N 487.880 6.073 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccccc1C(C)C 224565240 PODUZKZVUAIJPS-UHFFFAOYSA-N 468.391 6.803 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 224580717 LAMZVEMANJJVCU-DNQXCXABSA-N 461.974 6.181 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1cccc(OC)c1 224585321 JWRZWVABHUPYOI-UHFFFAOYSA-N 460.357 5.910 0 40 JKAB CCc1ccccc1N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)S(C)(=O)=O 224663906 FKSTYMUXEPTBCJ-UHFFFAOYSA-N 484.621 5.719 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)s2)cc1 224802210 GYLBENPDEXMLMY-UHFFFAOYSA-N 482.612 5.051 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 224838744 JBPKVXNQOFJALS-QFIPXVFZSA-N 465.421 5.124 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)c1 224850925 QCWVAIJFOGJYPE-LOSJGSFVSA-N 457.555 5.536 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)cc1 224910781 VCFNUXVNGOWFSK-IZZNHLLZSA-N 473.573 6.365 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccccc3)o2)N1CCCNc1ccccc1 225054300 XBWNEGJIDZNOBH-IZZNHLLZSA-N 486.666 6.301 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225061941 RPCJHBZAXWZQSZ-SANMLTNESA-N 497.466 6.009 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 225130724 QALLKWZNIHEYAA-QHCPKHFHSA-N 461.071 5.854 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225159202 YSSICYVYJGATRA-OALUTQOASA-N 459.030 5.348 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225218813 TVLPGYLAHYPUBC-OAQYLSRUSA-N 451.007 5.046 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225332617 KUCPBOFIHREQNG-DLBZAZTESA-N 499.866 6.138 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1C(C)C 225367659 SRTJSTKLNDZNNM-SXOMAYOGSA-N 474.674 6.579 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)c(C)c1 225545191 XTSYGVVGGKJAOM-WMZHIEFXSA-N 489.454 5.167 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 225693973 IHIZXWMZYNSBAF-JTSKRJEESA-N 465.421 5.403 0 40 JKAB Cc1cccc(CCC2(NC(=S)Nc3ccc(Br)c(Cl)c3)CCCC2)c1 225860001 LRGVTWAAVXZZEB-UHFFFAOYSA-N 451.861 6.643 0 40 JKAB CC1=CC[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 253695036 XOZIUKBZLSUILX-HBRHZCBVSA-N 491.694 5.266 0 40 JKAB biogenic,investigational C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 255976098 HFGSQOYIOKBQOW-ZSGULWSSSA-N 472.710 6.060 0 40 JKAB biogenic COc1cc(C(=O)N2CCC[C@@H](Cc3cccc4[nH]ncc34)CC2)ccc1OCc1ccccn1 257274056 NJJAWQVEKMNBIL-HXUWFJFHSA-N 470.573 5.031 0 40 JKAB O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)c2ccc(F)cc2)C1)N1CCCCC1 257294512 QUMRHALASCYFHQ-AREMUKBSSA-N 472.988 5.183 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2ccc(C)cc2)cc1 408609592 PGBJSPXMKRTJHD-UHFFFAOYSA-N 484.643 5.338 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)O[C@@H](C)C(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1C 408636613 BASHMLRPNQLPKB-FPOVZHCZSA-N 491.971 5.917 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)c1C 408645937 MVKDKDLHJSEPIC-UHFFFAOYSA-N 489.193 5.714 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)NC(c1ccccc1)c1ccccc1 408675107 GLEROXNXNRJYQD-UHFFFAOYSA-N 486.593 5.080 0 40 JKAB COc1cccc(C(=O)C[C@@H](c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408685462 PNANHNPZIFYEQM-QHCPKHFHSA-N 473.388 5.554 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1 408693843 FWDJUCMHDQSYIL-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB CCn1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c(=O)c2cc(Cl)ccc21 408712974 DWLISJCCPMYSSF-UHFFFAOYSA-N 465.336 5.812 0 40 JKAB Cc1ccc(C(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)cc3s2)cc1 408750627 PMWIATXDTLNXHU-ROUUACIJSA-N 468.600 5.409 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccc(-c3ccccc3)cc2)s1)c1cccc(F)c1 408832881 SAKKENBYYBASDR-UHFFFAOYSA-N 450.538 7.536 0 40 JKAB O=C1OC(c2sc3cc(Cl)cc(Cl)c3c2Cl)=N/C1=C\c1ccc2c(c1)OCO2 408970729 CRBARMSTPRTGMU-JYOAFUTRSA-N 452.702 5.935 0 40 JKAB O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC1CCCCCCC1 409003963 WAVSNPQZCLEYNN-VWLOTQADSA-N 480.605 5.034 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4C)c(OCC)c3)C(=O)O2)cc1 409008791 IATHYZFCCQXFIL-KQWNVCNZSA-N 471.509 5.356 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(OCc4cccc(F)c4)c(Cl)c3)C2=O)cc1 409033367 LCSUSTHZLPQBLK-IWIPYMOSSA-N 497.975 6.482 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc(Br)c1OC 409053296 OAZSRPQOGNYPLR-PDGQHHTCSA-N 496.354 5.111 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccccc1 409137867 WZBCENDLGJUQQC-UHFFFAOYSA-N 491.012 6.149 0 40 JKAB O=C(O)c1cccc(Cn2cc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)c3ccccc32)c1 409139440 AJWDXAPYRBDPJQ-YZSQISJMSA-N 496.588 6.057 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O)Nc1ccc(Br)cc1 409154936 OZLYTWJBKGJWBI-OVCLIPMQSA-N 486.174 5.431 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C)cc3)C2=O)ccc1Cl 409167150 HKLYVPLZTURCBG-UDWIEESQSA-N 486.977 5.280 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1c(Cl)cccc1Cl 409180200 PYFQDPAIEBRZEK-UHFFFAOYSA-N 469.286 6.583 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCC(=O)OC 409211304 NIPORSIIQCSUBW-RQZCQDPDSA-N 482.341 5.185 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409351288 VLHQEAJGCUSKLB-XMMPIXPASA-N 493.677 5.588 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)C2CCCCC2)c(C)c1 409367163 HXIBAYHKJBGJLK-UHFFFAOYSA-N 483.461 5.881 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)cc1Cl 409382351 SJKZEVRXMVRYTF-UHFFFAOYSA-N 466.950 5.033 0 40 JKAB CCCc1ccc(OCc2nc(-c3ccccc3OCc3ccccc3)ccc2C(=O)O)cc1 585265988 XDKSIIOGEINSFN-UHFFFAOYSA-N 453.538 6.557 0 40 JKAB O=C(O)c1cnc(N2CCC[C@H]2c2ccc(Cl)cc2)nc1CCc1cc(Cl)cc(Cl)c1 585266109 JSLGGJOLKQSJBF-NRFANRHFSA-N 476.791 6.262 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCOC[C@@H](Cc4cccc5ncccc45)C3)c2C)cc1 585293997 GSOWNUYDMBASFR-QFIPXVFZSA-N 466.581 5.550 0 40 JKAB CC[C@@H](C(=O)N1CCCCN(CC)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21)c1ccccc1 643561797 APOCAGDOAZIKAV-HYZYYIOASA-N 462.634 5.655 0 40 JKAB CCCN1CCCCN(S(=O)(=O)c2ccc(CC)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562188 LVZKRXWIQBCMCA-VPUSJEBWSA-N 498.689 5.276 0 40 JKAB Fc1ccccc1CN1CCOCCOc2ccc(-c3ccncc3)cc2Cc2cccc(c2)C1 643565177 FIXJPEMFMVXNNS-UHFFFAOYSA-N 468.572 5.890 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(Cc3cccc(F)c3)CC2)C(=O)N1 643579204 UTMOXKLMNKHERD-SANMLTNESA-N 466.641 5.744 0 40 JKAB O=C(c1ccc2ccccc2n1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643581993 MMUXZKQOWXWGFY-NDEPHWFRSA-N 499.614 6.493 0 40 JKAB CCN1CCCCCCCN(C(=O)c2ccc(Cl)cn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582693 TWIVRLDREXAMRY-RSXGOPAZSA-N 498.067 5.994 0 40 JKAB COc1cc(/C=C/c2ccc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1 1772645501 KOZAEBHIXYBHKA-FCXQYMQBSA-N 475.541 5.552 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCC[C@@]2(CC1)CN(c1ccccc1)C(=O)O2 1848355770 JOEWQTWOMZVXSO-MUUNZHRXSA-N 474.532 5.426 0 40 JKAB CC1(C(=O)N2C[C@H]3CC[C@H](Cc4ccc(Cl)cc4)[C@H]3C2)CCN(C(=O)c2ccccc2)CC1 1848355791 OHXJMDXDTFEGHN-VDKIKQQVSA-N 465.037 5.310 0 40 JKAB CN(CCOc1cc(Cl)ccc1C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 2037963988 WGQYOFOIBGRTLB-UHFFFAOYSA-N 451.906 5.298 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)Nc1cc(Cl)ccc1Cl 884769 OXGAULNYIHGGFL-UHFFFAOYSA-N 484.412 5.620 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 907822 HBKBGKACYCHPDT-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 919780 WVABDFKMDBUBCA-YLJYHZDGSA-N 484.482 5.250 0 40 JKAB O=C(COC(=O)c1cc(Cl)c(Cl)cc1C(=O)OCC(=O)c1ccccc1)c1ccccc1 990305 LJYYFQRZYDTFGA-UHFFFAOYSA-N 471.292 5.073 0 40 JKAB O=C(Nc1ccccc1)N(Cc1ccccc1Cl)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1336012 KNKGZEWVPIWEDM-UHFFFAOYSA-N 475.932 5.187 0 40 JKAB O=C(CSc1nc(COc2ccccc2)nc2ccccc12)Nc1nc(-c2ccccc2)cs1 1356102 ZNQUEYLINPGCCP-UHFFFAOYSA-N 484.606 6.063 0 40 JKAB CSc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 1413586 GWQHJLJXVWFMAX-MAUKXSAKSA-N 466.916 6.171 0 40 JKAB Nc1nc(SCc2ccc(Cl)cc2Cl)cc(SCc2ccc(Cl)cc2Cl)n1 1672594 IGFVKNGNFGWLRA-UHFFFAOYSA-N 477.269 7.257 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3c(Cl)ccc(Cl)c3c(=O)o2)cc1 1754817 SAHSCPACNWVWHJ-UHFFFAOYSA-N 461.326 5.271 0 40 JKAB O=C(O[C@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2N=C1O)c1ccccc1 1783988 KOTBPPVZDOOSLI-OAQYLSRUSA-N 469.722 5.725 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccc(Cl)cc1 1948836 CEQDQISSIDNXSH-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB Cc1cccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2cccc(Cl)c2)c1 2085989 ORZKSIFZPIQREN-FQEVSTJZSA-N 474.729 6.024 0 40 JKAB CCc1ccc(NCc2cc(I)c(OCc3cccc(F)c3)c(OC)c2)cc1 2094023 HTSAKCOEEQZRAH-UHFFFAOYSA-N 491.344 6.192 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 2104217 CTHUPEKNQGPVQB-RUZDIDTESA-N 492.601 5.580 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(C)cc2)cc1Cl 2241214 LZZPDBJJSYJBSR-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB Cc1ccc(CNC(=O)c2c(N)n(-c3cccc(C(F)(F)F)c3)c3nc4ccccc4nc23)cc1 2252909 BAWIQUOHLKHKGH-UHFFFAOYSA-N 475.474 5.413 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2cccc(C)c2)cc1 2449501 LSJVWJOMIFEMRP-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 2451933 NUSLVQVAMIDFEU-VSKRKVRLSA-N 452.432 5.065 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3C)nnc2-c2ccccc2)cc1 2453099 DRSMFDZFCSRITC-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2ccc(OC)cc2)cc1 2453106 FMBIUORRSDHWDT-UHFFFAOYSA-N 478.549 5.212 0 40 JKAB COc1cccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2cc(C)ccc2O3)c1 2693282 UYSFFBKKFOPZGE-UHFFFAOYSA-N 487.556 6.027 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2OC)n2ncnc2N3)cc1OC 2707337 NJFCJSPWDJUSOJ-SVBPBHIXSA-N 482.540 5.254 0 40 JKAB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCC(=O)Nc4ccc(C(C)C)cc4)n3n2)n1 2969205 DSIQQNZZPALLGD-UHFFFAOYSA-N 499.644 5.188 0 40 JKAB Cc1ccccc1-n1c(CSc2c(Cl)cccc2Cl)nc2ccc(Cl)cc2c1=O 3050384 WCXYSYHKQSGFKA-UHFFFAOYSA-N 461.801 6.947 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)C1c3ccccc3C2(Br)c2ccccc21 3062956 GTTOIIWRDVXINA-ISQHLFTMSA-N 464.746 5.243 0 40 JKAB biogenic CCc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 3170738 GKVHZVWWGFMOSX-UHFFFAOYSA-N 463.386 5.390 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)nc2-c2ccc(C)cc2)cc1 3301680 QYIVZBVHBANXMC-UHFFFAOYSA-N 492.551 6.155 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C)n1C[C@@H]1CCCO1 3345864 IJHFSEGDKAFFGA-QFIPXVFZSA-N 468.553 5.539 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)c(C)c1 3352863 QUFKANQLFIHQCG-UHFFFAOYSA-N 480.536 5.887 0 40 JKAB CC(C)(C)c1ccc(OCc2ccc(C(=O)OCc3ccc(-c4ccccc4)cc3)cc2)cc1 3419615 IYZQMPUJFBHKMB-UHFFFAOYSA-N 450.578 7.587 0 40 JKAB CCN(C(=O)[C@@H](C)Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1 3556987 ZVXXZTCJSWQDNV-GOSISDBHSA-N 472.570 5.197 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3ccc(C)cc3)cc12 3635652 MXPPNFPSDWUFBE-UHFFFAOYSA-N 453.560 5.554 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)c1 6146689 JXCRAGOBJRFNBW-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 6297053 JLUSUTNYQORBKM-JXMROGBWSA-N 483.753 5.497 0 40 JKAB Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3I)cc2)c(C)c1 8452566 NGUQNAJFUCGJLQ-UHFFFAOYSA-N 470.310 5.413 0 40 JKAB C[C@H](Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 8640449 WVCMREANQRFKNP-MNOVXSKESA-N 484.672 5.140 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)cc1 8752321 GRLZTXQGFZBODF-NRFANRHFSA-N 455.558 5.343 0 40 JKAB COc1ccccc1[C@@H]1CN2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789734 ZOPAOPCQENCOED-DCFHFQCYSA-N 471.944 5.659 0 40 JKAB biogenic CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)c1 8831141 DWTIKHBGAINNPA-UHFFFAOYSA-N 473.598 6.417 0 40 JKAB CC(C)(C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)c1 8833067 WGEWGHYCYMYAGJ-FMIVXFBMSA-N 489.424 6.783 0 40 JKAB CSc1ccccc1-c1nnc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccccc1 8855320 LGHDBYYZXUVQFN-UHFFFAOYSA-N 458.439 7.255 0 40 JKAB CCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 8869822 CNVDSCAUVUITRA-DEOSSOPVSA-N 471.663 5.383 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c(C)cc1I 8900709 WMEYMWYJXWYCTG-UHFFFAOYSA-N 486.136 6.727 0 40 JKAB CCCc1c(C)c2ccc(OC(=O)CCCCCNC(=O)OCc3ccccc3)cc2oc1=O 8926096 MYTXRYLWKWXWJZ-UHFFFAOYSA-N 465.546 5.446 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cs2)cc1 8938880 OFGVVPWDLMSCIB-QHCPKHFHSA-N 463.603 5.498 0 40 JKAB O=C(CCC(=O)N(C1CCCC1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1)Nc1ccccn1 8994993 LTYLHGLBZXEDOG-AREMUKBSSA-N 497.039 5.025 0 40 JKAB CCCCNC(=O)[C@@H](C)N1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12 9095134 PHJJEFQOMLCZSY-PIIWDFAUSA-N 465.597 5.993 0 40 JKAB CSc1ccc2cc(COC(=O)c3ccccc3SCC(=O)N(C)C)c(Cl)nc2c1 9171688 AIRFUJJNBGFBON-UHFFFAOYSA-N 461.008 5.147 0 40 JKAB Cc1noc(C)c1COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1 9339419 UDGITYQGMYSSRV-MHZLTWQESA-N 483.524 5.366 0 40 JKAB CCCCC1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3c3cccnc3)cc2)CC1 9391192 RHQXAHFCCCYNOA-LUFKIMSYSA-N 483.678 5.933 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCC)cc1OCC 9409240 MIFJNCJJXYWCDY-SANMLTNESA-N 463.578 5.705 0 40 JKAB COc1cccc(-c2nc(CC(=O)Nc3ccc(N4CCCCCC4)cc3)cs2)c1OC 9469806 KNAQVEYUUCENIV-UHFFFAOYSA-N 451.592 5.389 0 40 JKAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N(C2CCCCC2)C2CCCCC2)C1=O 9507752 TXMJPTKBRBAUKS-XMMPIXPASA-N 480.436 5.254 0 40 JKAB CCC(=O)N(c1nnc(SCC(=O)c2cc(C)n([C@H](C)c3ccccc3)c2C)s1)C1CC1 9577919 AOTLQSILQDUCIR-MRXNPFEDSA-N 468.648 5.446 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(F)(F)F)s2)cc1Cl 9600089 BESJGBKTCXGUIH-UHFFFAOYSA-N 486.928 5.502 0 40 JKAB CC(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)c1 9621394 NJDNQIHSFNFDSI-UHFFFAOYSA-N 490.606 5.476 0 40 JKAB COc1cc(/C=C/C(=O)N2CCC(c3nc4ccccc4o3)CC2)ccc1OCc1c(C)noc1C 9638300 RUIITOVMFBJLGA-PKNBQFBNSA-N 487.556 5.440 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nnc2-c2ccncc2)cc1 9666088 HEXPTVOPWFHYHE-UHFFFAOYSA-N 484.412 5.929 0 40 JKAB CCOc1cccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccc2Cl)c1 9678576 CPWVUWYNAQKQEO-QHCPKHFHSA-N 494.016 5.270 0 40 JKAB CCOc1ccc(-c2nc(CN3c4cccc5cccc(c45)S3(=O)=O)cs2)cc1OC 9703960 AGOYRCGWPZBYTB-UHFFFAOYSA-N 452.557 5.080 0 40 JKAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 9790510 YRSPFOQBVDBSQR-UHSQPCAPSA-N 497.982 5.166 0 40 JKAB Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)C3(c4ccc(Cl)cc4)CCCC3)co2)n1 9829301 XSNHBWQRRVBGPM-UHFFFAOYSA-N 470.978 5.410 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nnc2-c2ccccc2)cc1 11197331 TVRPDKRZZPTDCC-UHFFFAOYSA-N 466.513 5.342 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 12374377 SAEIPFNCALILPM-UHFFFAOYSA-N 477.611 5.390 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1ccc(F)c(Cl)c1 12375512 FQNOXJRMGXJWNC-QHCPKHFHSA-N 473.356 5.612 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 12477176 GLYKSVSEHZVLGF-AREMUKBSSA-N 477.630 5.308 0 40 JKAB Cc1ccc(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1C 12483353 ALNMNHXTKSWHKG-HHHXNRCGSA-N 460.643 6.131 0 40 JKAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1ccc(OCc2ccncc2)cc1 12523606 XXAOHYHZPAWQQR-UHFFFAOYSA-N 491.591 5.380 0 40 JKAB C[C@H](c1nnc(SCC(=O)c2ccc(Br)s2)n1-c1ccccc1)N1CCCCC1 12609679 NOGHODMSBVYDQT-OAHLLOKOSA-N 491.480 5.613 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCc2ccc(Cn3ccnc3)cc2)cc1 12628751 ZEOPBXOPMJZTHZ-UHFFFAOYSA-N 464.569 5.337 0 40 JKAB Cc1ccc(-c2cnnn2-c2ccc(NC(=S)NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1 12659585 HPHYZOZFFQWQOU-UHFFFAOYSA-N 471.630 5.272 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCc3nc4sc5c(c4c(=O)[nH]3)CCC5)cc12 12693457 SKPWSOPVEUSVDU-UHFFFAOYSA-N 497.001 5.193 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)Cc2ccco2)cc1 12786641 VWUNFYHJOHEYBW-UHFFFAOYSA-N 460.555 5.085 0 40 JKAB COc1cc2nc(SCc3c(C)cc(C)cc3C)n(Cc3ccccc3Cl)c(=N)c2cc1OC 12953857 DTRZZSCKOKSWAA-UHFFFAOYSA-N 494.060 6.452 0 40 JKAB CCOc1c(Br)cc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1OC 12992615 XCELEYMYISFLNQ-CQSZACIVSA-N 475.408 5.486 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1C)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 13016411 ZGTPPYCNYRUQIK-JOCHJYFZSA-N 475.639 5.762 0 40 JKAB COc1cccc(CN(C)CC(=O)Nc2ccc(Sc3cc(C)ccc3C)cc2)c1OC 13056020 XIWOUUVDFLFUFW-UHFFFAOYSA-N 450.604 5.542 0 40 JKAB CN(Cc1cccc(Cl)c1)Cn1nc(Cc2ccccc2)n(-c2ccc(Cl)cc2)c1=S 13071926 YETPQBZYFGUFCP-UHFFFAOYSA-N 469.441 6.390 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccc(F)cc3)n(-c3ccc(F)cc3)c2=S)cc1 13072655 PGPIYURZZVTIMV-UHFFFAOYSA-N 452.530 5.447 0 40 JKAB CCc1cccc2c(C(=O)CSc3nc4ccccc4c(=O)n3-c3cccc(Cl)c3C)c[nH]c12 13101646 RLLFQQOSQLILKT-UHFFFAOYSA-N 488.012 6.366 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 13137911 QKQPMFNHNDGCHO-AXHMDWHKSA-N 471.573 5.085 0 40 JKAB Cc1ccc(-c2nc(C)sc2CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 13145698 OVIZWKPCFXJUNN-LJQANCHMSA-N 469.610 6.099 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 13150099 CZQZIHONXDWFNH-UHFFFAOYSA-N 486.911 5.234 0 40 JKAB CCCCCCN1N=C(C)[C@H](C(c2ccc(O)cc2)[C@H]2C(=O)N(CCCCCC)N=C2C)C1=O 13372008 WGRPQWDPSDPYEV-XMGLRAKGSA-N 468.642 5.305 0 40 JKAB Cc1ccc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498492 CRHQTRTXNYCAAL-HSZRJFAPSA-N 450.631 5.110 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498643 DCEJBWGHKKLLFJ-SANMLTNESA-N 492.668 5.560 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(OCc3ccc(Cl)cc3)cc2)no1 13555171 YSVNQJNZTQPZBL-VWLOTQADSA-N 498.922 6.072 0 40 JKAB O=C(O/C(=C/c1nc2ccccc2n1CCOc1ccc(Cl)cc1)c1ccccc1)c1ccccc1 13633947 XGWCZVLNPVOWEO-SGWCAAJKSA-N 494.978 7.124 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3c4ccccc4C[C@@H]3C)ccc2Cl)c(C)c1 13672229 DMTZMLWKJZEUSE-KRWDZBQOSA-N 454.979 5.349 0 40 JKAB CCc1ccc(NC(=O)c2ccccc2NC(=O)CC2c3ccccc3Oc3ccccc32)cc1 13858041 MCMWWNYSTLTABL-UHFFFAOYSA-N 462.549 6.768 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nc(-c4ccccc4Br)n[nH]3)n2)cc1 14068120 MSHJVNNJLHXDHF-UHFFFAOYSA-N 486.420 5.397 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)Nc1cccc(C(F)(F)F)c1 14152777 WDJKHGIBSZMKKQ-UHFFFAOYSA-N 491.844 6.565 0 40 JKAB COc1ccc(Br)cc1-c1nc(CNC(c2ccccc2)c2ccccc2)cs1 14242596 RUZXVEGMXCGULE-UHFFFAOYSA-N 465.416 6.460 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C(=O)N1CCC(C)CC1 14401219 YYKXWPDCWMJBLY-UHFFFAOYSA-N 480.586 5.160 0 40 JKAB COc1ccc([C@H]2[C@@H](C(=O)Nc3cc(F)ccc3F)CCC(=O)N2c2ccc(OC)cc2)cc1 15005129 IREIRHGBRSOLOQ-OFVILXPXSA-N 466.484 5.105 0 40 JKAB CCSc1nnc2c(n1)O[C@H](c1ccc(Br)s1)N(C(=O)CC)c1ccccc1-2 15016050 OIPGQGCSNUBMEE-GOSISDBHSA-N 477.409 5.309 0 40 JKAB COc1ccc(CCNc2cc(C)nc3c(-c4ccc(C)cc4)c(C(F)(F)F)nn23)cc1OC 15840020 YTOKWRMZQQWIDQ-UHFFFAOYSA-N 470.495 5.704 0 40 JKAB Cc1ccc(-n2c(SCc3cn4ccccc4n3)nc3sc4c(c3c2=O)CCCC4)c(C)c1 15911893 GXVDXXLTIRRYQV-UHFFFAOYSA-N 472.639 5.883 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15999209 DZGVUFMZKLGRPH-QUMGSSFMSA-N 476.557 5.300 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)cc1 16741574 AQTMTUYFVIJZDF-IBGZPJMESA-N 455.554 6.676 0 40 JKAB CN(C)C(=O)[C@@H](Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)c1ccccc1 17660296 DEFFTDDHZYCPNL-NRFANRHFSA-N 466.969 5.648 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3C)o2)ccc1Br 19929298 YFRWGUGEESGUNU-UHFFFAOYSA-N 482.787 5.412 0 40 JKAB CCCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1cc(OC)c(OC)c(OC)c1)C3 20403893 XAEDAFYQZZZZPP-UHFFFAOYSA-N 473.953 5.167 0 40 JKAB biogenic Cc1ccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3nc(C(C)C)sc3n2)cc1C 20582848 DFHJCTKKVQTGGB-UHFFFAOYSA-N 494.642 5.201 0 40 JKAB COc1cc([C@@H]2c3c(n[nH]c3-c3ccc(F)cc3)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O 20731527 HUGBXCIGSLHQAW-HHHXNRCGSA-N 482.515 5.199 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)NC(c4ccccc4)c4ccccc4)ccc32)cc1 20766254 RTIINPQLTASTRN-UHFFFAOYSA-N 496.632 5.656 0 40 JKAB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 21124393 CHPWTUWLQHDUKY-UHFFFAOYSA-N 456.314 5.672 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C(C)C)cc4)c3)oc2cc1C 21578916 GAWFOSFOVPFGIB-UHFFFAOYSA-N 457.599 6.670 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(OC)c2)cc1 22565174 PLIBXIVVACTGBP-KRWDZBQOSA-N 458.514 5.027 0 40 JKAB COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H](N(C(=O)C(C)C)c3ccc(C)cc3)C[C@H]2C)cc1 22706861 VWMRIZYATRDLOA-DFHRPNOPSA-N 470.613 6.481 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1Cl)N[C@H]1CCCc2ccccc21 25424797 JDNVLQFCDNWHAH-QHCPKHFHSA-N 484.379 5.923 0 40 JKAB Cc1cccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2F)c1C 28047496 ILGRFHQKCRQMTN-UHFFFAOYSA-N 462.550 5.333 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1cc(Cl)cc(Cl)c1 28208751 RYWVHRURLQTRHE-UHFFFAOYSA-N 489.424 5.706 0 40 JKAB Cc1cccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 30849915 RSZLMUQCBYMJHW-VWLOTQADSA-N 485.049 5.747 0 40 JKAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 30855424 NXEGOLZSZJVXRT-OAHLLOKOSA-N 493.412 5.763 0 40 JKAB O=C(Cn1ccc2cc(Br)ccc21)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 32124736 VGPUEBNOJZHAGV-UHFFFAOYSA-N 463.419 6.510 0 40 JKAB O=S1(=O)C[C@H]2N=C(SCc3ccc(F)cc3Cl)N(c3cc(Cl)cc(Cl)c3)[C@@H]2C1 32640439 KDVAGIGSAQAUCQ-IAGOWNOFSA-N 479.813 5.061 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2cccc3ccccc23)c(OC)c1 33375932 VLQNUNDKTMTHHE-SANMLTNESA-N 486.593 6.195 0 40 JKAB O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 35271595 RHTSJMUAKMRSLL-UHFFFAOYSA-N 490.437 5.851 0 40 JKAB CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N=C2O)cc1Cl 35314294 DYWRYASRRUDLNG-XDHOZWIPSA-N 455.992 6.311 0 40 JKAB CCOc1ccc(C(=O)Nc2nnc(SCc3ccc(Br)cc3)s2)cc1OCC 39724027 SXCJNFWDYXUHMD-UHFFFAOYSA-N 494.436 5.643 0 40 JKAB Cc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1 41156197 XOJXPMJLFVLTCM-OAQYLSRUSA-N 483.037 5.514 0 40 JKAB CCc1ccc(Cn2c(SCc3cccc(Cl)c3)nc3c(sc4ncccc43)c2=O)cc1 45923900 YHYYPBCICWHRHN-UHFFFAOYSA-N 478.042 6.563 0 40 JKAB O=C(c1cccs1)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@H]1c1cccs1 49545540 RFVKIIXNGLQSCP-NRFANRHFSA-N 493.635 5.602 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cccc(NC(=O)CCn4ccnc4)c3)ccc21 59935986 YZRNPURKMIAHPW-UHFFFAOYSA-N 451.530 5.292 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)c1nc(C2CC2)no1 62587338 ORCPIIAJBWPHLI-CYBMUJFWSA-N 472.401 6.414 0 40 JKAB COc1ccc(-c2noc(-c3cn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)cc1OC 67245295 FMWBNVLIKGNSDR-UHFFFAOYSA-N 453.498 5.342 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)NCc2ccc(Cl)cc2)cc1 71328055 HLROGHIHXJSLSU-UHFFFAOYSA-N 458.027 5.506 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1 71789663 PGOYMURMZNDHNS-JLPKWMQCSA-N 472.710 6.206 0 40 JKAB in-vitro Cc1c(C(=O)Nc2cc(F)ccc2Sc2nccn2C)cnn1-c1cccc(C(F)(F)F)c1 72058135 MOGAXHTUIZMIIF-UHFFFAOYSA-N 475.471 5.476 0 40 JKAB Cc1ccc(C(=O)Nc2nc(SCC(=O)c3ccc(Cl)cc3)oc2-c2ccc(Cl)cc2)cc1 72238668 MLTJSCKZAFMWMI-UHFFFAOYSA-N 497.403 7.184 0 40 JKAB Cc1ccccc1C(=O)N1N=C(c2nc3ccccc3[nH]2)C[C@@H]1c1ccc(Br)cc1 89689106 QRCCWKADBYBZIA-JOCHJYFZSA-N 459.347 5.625 0 40 JKAB Cc1nc(-c2cccs2)sc1CNC(=O)[C@@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1 96342636 ITBFOEBBFFQUSZ-LJQANCHMSA-N 475.643 5.170 0 40 JKAB O=S(=O)(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(Br)cc(C(F)(F)F)c1 98072984 JIQQUULGEYFSTN-UHFFFAOYSA-N 482.627 5.941 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)cc12 102162532 FJYZFYJEITZWQU-PAXLWEDBSA-N 472.582 5.695 0 40 JKAB CCCOc1ccc(N2C[C@@H](C(=O)Nc3c(C)cc(Br)cc3CC)CC2=O)cc1 103717805 JGMGFONPXBUYOS-KRWDZBQOSA-N 459.384 5.100 0 40 JKAB CCOc1cc(C(=O)OCC(=O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 108221497 DQCFPBRJCLGRSA-UHFFFAOYSA-N 483.358 5.775 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)[C@H]2[C@H]4CC[C@H](C4)[C@H]2S3)cc1 170620988 DPTHAGGFFIWJGR-XVUVWMAZSA-N 497.085 6.163 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc(Cl)c1OCC 215109977 NUFKNGPKCIUFBX-GIJQJNRQSA-N 470.349 6.166 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 222749162 QNNXBABEGNIYNZ-OAQYLSRUSA-N 485.452 5.698 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(CC)cc1Br 223080164 XFWVMIAAEFNQJX-IBGZPJMESA-N 489.454 5.032 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 223303388 LPNJCDAIPZLEBU-QCDSWUKFSA-N 484.684 6.297 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(SC(C)C)s2)cc1S(=O)(=O)Nc1cccc(C)c1C 223325055 GGNHJCZDMJCCRJ-UHFFFAOYSA-N 476.649 5.017 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(OC)cc1 223358153 KEAMWACGPVVHNA-NEKDWFFYSA-N 472.629 5.101 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 223536849 HQDXJYOGGRGJNY-HXUWFJFHSA-N 493.431 5.377 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c2ccc(C)cc2C)cc1 223548801 PJDSXYLNXBIOCJ-UHFFFAOYSA-N 498.604 6.345 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223744318 YHCZZSAZKFMDFE-CPJSRVTESA-N 497.010 5.413 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 223832800 PLLWTUVMCJJZBE-FQEVSTJZSA-N 465.059 5.485 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 223928768 ALPQIKWYNFQWOM-IBGZPJMESA-N 481.434 5.478 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224080211 MQKDTWHWLRWIKY-GOSISDBHSA-N 477.045 5.231 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 224089066 YTUCZYLGLOHAGP-GOSISDBHSA-N 491.495 5.323 0 40 JKAB C[C@@H](CNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 224121112 YFTHUBIKKOXQDK-QYBDOPJKSA-N 465.018 5.648 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1ccccc1C(C)(C)C 224170110 QCTKAAMEJBKUKD-UHFFFAOYSA-N 458.385 7.131 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C)cc1 224227713 UKNMDVIZEOCYHF-MHZLTWQESA-N 477.048 5.747 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1COc1ccc(C)c(C)c1 224296154 OWILDNTVTMTJRV-UHFFFAOYSA-N 499.994 7.028 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224321998 QLCGHTMMIUZIIN-AREMUKBSSA-N 477.048 5.746 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 224396832 ZSTYDGRPRIRPGJ-HSZRJFAPSA-N 460.977 5.033 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1Cl 224425745 AAHRRJXFJSQSLZ-DHIUTWEWSA-N 466.944 5.981 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 224457884 JTEQKQHJPWWBFG-VWLOTQADSA-N 499.001 5.716 0 40 JKAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224474160 ZPYQKUGWHULCOH-XZOQPEGZSA-N 474.973 5.401 0 40 JKAB Fc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Br)cc3)o2)cc1 224509281 LLIQLSMIGXOGCD-XZOQPEGZSA-N 494.389 6.420 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1ccccc1C(C)C 224565784 OPRRQDZOBKRJTH-UHFFFAOYSA-N 458.385 7.347 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccccc1C(C)C 224570719 VWJFFDSMOYMERU-UHFFFAOYSA-N 497.660 8.191 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3cc(C)cc(C)c3C)c2)cc1 224612406 OPEIGNLPKYZUHX-UHFFFAOYSA-N 461.558 6.019 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccc(C)c(C)c1 224624010 YELDTJAPBUROMS-UHFFFAOYSA-N 457.614 6.376 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(OCC)c(COc3ccc4ccccc4c3)c2)cc1 224645912 WOIZZXPRNDRYHG-UHFFFAOYSA-N 453.582 7.412 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1)c1ccc(F)cc1 224756846 XMKINMYLDQFBMB-UHFFFAOYSA-N 488.540 5.944 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 224877482 IUHHJNGORXCGKJ-KRWDZBQOSA-N 479.473 5.952 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1C1CCCC1 225027950 IASRSWFWTWCZTO-FGZHOGPDSA-N 458.414 6.564 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)cc1Cl 225120500 BKCLXNKELOUWCC-PMACEKPBSA-N 457.024 5.568 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)n1C 225126134 QDWCFOYVGVRETK-FGZHOGPDSA-N 468.026 5.154 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 225350579 NOQGBVOBOVFDDE-NSOVKSMOSA-N 497.668 5.903 0 40 JKAB COc1ccc(-c2nnc(NC(=O)C3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)s2)cc1 225436837 RSQRIVKGCKVUPY-UHFFFAOYSA-N 477.417 5.371 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 225484075 UPIBINHJBLVERK-NDEPHWFRSA-N 474.620 5.541 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 225587830 LDGVLSCZBHIIAK-VGOFRKELSA-N 481.489 5.949 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225617673 USPZRUZXNKJEGX-DEOSSOPVSA-N 485.024 5.098 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 225696621 ALZVAZCDFYQSHX-IIBYNOLFSA-N 467.462 5.808 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@@H]3CC[C@]12C 248272245 QNCSSTYPDRITJP-NSXAWVHRSA-N 491.760 8.648 0 40 JKAB biogenic CCCCOc1ccc(C(=O)O)cc1[C@H]1C[C@](C)(NC(C)=O)C[C@@H](c2cccc(Cl)c2)O1 257201338 AHGKFYDXFDEAOJ-JBRSBNLGSA-N 459.970 5.705 0 40 JKAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2ccc(Cl)cc2)CC1)N1CCCCC1 257270061 MSPXMSXLLIDKIN-UHFFFAOYSA-N 454.998 5.044 0 40 JKAB O=C(c1cc(-c2ccccc2F)n[nH]1)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257340650 ZHBCDLYRALGVES-JOCHJYFZSA-N 450.901 5.425 0 40 JKAB O=C(C1CCN(Cc2ccncc2)CC1)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257343201 ZRWSUYHKELWAOK-DEOSSOPVSA-N 497.565 5.456 0 40 JKAB CCC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(Br)ccc2O)C1 257344402 ZXBGUTOQHMYPNP-ZVDOUQERSA-N 452.776 5.686 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCN4CCC[C@H](C)C4)cc3)CCCCC2)cc1 260816861 RGMDOXRDQSRFRN-QFIPXVFZSA-N 450.623 5.647 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1 408526331 AWCAANYYOHUXQA-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB O=C1CS[C@H](c2cc(Br)ccc2OCc2ccc(F)cc2)N1c1ccc(Cl)cc1 408555683 HYCYEHFSYJJSJV-JOCHJYFZSA-N 492.797 6.599 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3F)c(Br)c2)cc1 408558802 VWFFHHBZXQQCST-UHFFFAOYSA-N 473.342 5.617 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1 408559129 VSEGTYAQIKRKAR-UHFFFAOYSA-N 499.803 6.099 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(I)cc1 408573354 CGOANBZWDLZJOW-UHFFFAOYSA-N 457.355 6.011 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(Cl)cc1C(F)(F)F 408589003 DJOQUYRLSDHIBB-UHFFFAOYSA-N 496.938 5.409 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)CCc3ccccc3)ccc2Cl)c1 408606570 KTSULHPPQCTGOJ-SFHVURJKSA-N 456.995 5.200 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)ccc2O)C(=O)O)o1 408632722 JXWHSTNHGVXNKF-CHHVJCJISA-N 483.727 5.085 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(Cl)c1 408666653 OKPAZLAZCGRLQU-HCLVMJGWSA-N 471.981 5.753 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5cccc(C)c5C)cc4)c3)C(=O)[C@H]2C1 408686413 SKDJXZXSBZIAQN-FTJBHMTQSA-N 480.564 6.194 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(Cl)cc2)cc1 408696772 BRWBAAYZGZJEHA-UHFFFAOYSA-N 468.944 6.392 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(Cl)c(Cl)c3)c2)CC1 408700894 NTRKPXSZXVRLND-UHFFFAOYSA-N 461.798 5.320 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 408730196 FZWNDHZEPRHKRY-AREMUKBSSA-N 488.609 5.547 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2cc3c(cc2Cl)OCO3)C1=O 408813831 RHBGZJMUDLUALZ-GSZKFUKYSA-N 455.987 6.123 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)s2)cc1 408829563 FZLMTNFYSCWCNC-UHFFFAOYSA-N 462.574 7.405 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)oc1ccccc12)Oc1ccccc1 408999874 SQMZPSNOZFGCPE-SANMLTNESA-N 489.531 6.406 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)c2cccc(C)c2)C(C)C)n1CC 409056579 SAJHWKUWLBEVLX-HSZRJFAPSA-N 479.650 5.027 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)c(Br)cc1OCc1ccc(F)cc1 409099522 OBOIAZVFSKULSD-VXLYETTFSA-N 480.355 5.622 0 40 JKAB Brc1cc(Br)c(OCc2cccc3ccccc23)c(CNc2ccccc2)c1 409110819 GZQGYIJWZMZPQU-UHFFFAOYSA-N 497.230 7.556 0 40 JKAB O=C1S/C(=C\c2cc(Br)cc(Cl)c2O)C(=O)N1CCCc1ccccc1 409127701 QYXFWPOIFFXSIY-YBEGLDIGSA-N 452.757 5.477 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 409131368 JCSCZXSVXMTQIG-UHFFFAOYSA-N 477.413 5.698 0 40 JKAB CN(C(=O)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)c1ccc2ccccc2c1 409136004 VTBVSSVKPHTSOO-UHFFFAOYSA-N 478.533 5.918 0 40 JKAB CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OCc3c(Cl)cccc3Cl)c2)N2NC=NC2=N1 409179382 MPEFGMZZPLKEIQ-JOCHJYFZSA-N 487.387 5.449 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1 409181536 CVFLWNNOFYVBRV-HHHXNRCGSA-N 499.950 6.382 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 409190916 BIOUWGRUWGBZPU-YDZHTSKRSA-N 462.933 6.723 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409244258 AGNOMBGMENYXAE-RGVLZGJSSA-N 487.314 5.817 0 40 JKAB Cc1nc(C2CC2)ncc1C(=O)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643568310 XPLUUEVQXRESNW-IZZNHLLZSA-N 481.644 5.154 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cc(C)ccc3C)cc12 645600 YIWPAKAHLJDJSO-UHFFFAOYSA-N 461.539 5.596 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 797226 NREICHLMESPUAI-UHFFFAOYSA-N 485.414 5.212 0 40 JKAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3N2)c1 884173 YCNZYIRQRIZLQT-PKOBYXMFSA-N 462.497 5.526 0 40 JKAB CCC(=O)Nc1cc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCCC4)ccc1C 1378872 ISGMAGAXWCGNQL-UHFFFAOYSA-N 482.675 6.081 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1Cl)c1cc(C(F)(F)F)ccc1Cl 1398448 HETGOXAICJAGGT-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB O=C(O)[C@H]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@@H]1C(=O)O 1674470 TUJMTKOYIFDORK-KYJUHHDHSA-N 472.540 6.624 0 40 JKAB COc1ccc(CN2C(=S)S[C@H](c3ccc(Cl)cc3)N2c2ccc(OC)cc2)cc1 1711906 RFZSVIAMZHZSHY-JOCHJYFZSA-N 457.020 6.311 0 40 JKAB Cc1ccc(-c2csc(NC(=O)COc3ccc(Br)cc3C(C)(C)C)n2)cc1C 1916430 DAMSSZREQIXGKW-UHFFFAOYSA-N 473.436 6.504 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1cccc(OCC)c1OC)N(C(C)=O)c1ccccc1-2 2104065 NYZDOMLACVJBOK-RUZDIDTESA-N 494.617 5.672 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3sc4cccc(Cl)c4c3Cl)c2C(=O)OC)C1 2107754 HVGPUAJUWPKVFO-SNVBAGLBSA-N 468.427 6.823 0 40 JKAB CCCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3cc2oc1=O)C(=O)O 2117275 IWEFOQSBSSKWFI-OAQYLSRUSA-N 481.932 5.470 0 40 JKAB biogenic Cc1ccc(NC(=O)c2c(-c3ccccc3)c3c4n(c(-c5ccc(F)cc5)cn24)CCCC3)cc1 2200119 ZXFWWBQNQFGYIL-UHFFFAOYSA-N 463.556 7.111 0 40 JKAB Cc1cc(C)c2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3ccccc3)sc2c1 2208737 JPJLUCMPKGGNIU-HSZRJFAPSA-N 452.535 6.078 0 40 JKAB Brc1cccc(-c2nnc3cc(-c4ccccc4)c4cc(Br)ccc4n23)c1 2249660 HSSNWHHLJIGHJV-UHFFFAOYSA-N 479.175 6.742 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1OCC 2413678 LQNCVVPJPCPTKT-XMMPIXPASA-N 490.943 5.779 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OCc4c(F)c(F)c(F)c(F)c4F)ccc3c2=O)cc1 2419763 CLDNFCYAIBBHIH-UHFFFAOYSA-N 462.370 6.052 0 40 JKAB biogenic CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2cccc(C)c2)cc1 2443473 BTUXLRPMQIWABE-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NCc3cccs3)c2)cc1 2644829 KDYQIYQGYOWYEV-UHFFFAOYSA-N 492.622 5.082 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(C(F)(F)F)cc3)nc3c(c2=O)SCC3)cc1 2719921 MPNIKCSXOAGIHO-UHFFFAOYSA-N 464.534 5.591 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c([nH]c4ccccc43)c2=O)cc1 2720817 KGLQJKDCEXNQIN-UHFFFAOYSA-N 484.581 5.305 0 40 JKAB NC(=O)c1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2c1CCCCCC2 2741343 LMXLCXAPBNYJJU-UHFFFAOYSA-N 461.612 6.035 0 40 JKAB O=C(Nc1sc2c(c1CN1CCC(Cc3ccccc3)CC1)CCCC2)c1ccccc1F 2889307 BNQKNDWDNXGBCX-UHFFFAOYSA-N 462.634 6.473 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4)cc3N2)cc1OC 3011040 ATBKUNVBYWCIHQ-BEFAXECRSA-N 480.874 5.466 0 40 JKAB O=C(Cc1sc(-c2ccccc2Cl)nc1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 3047523 KRNSJBPAEAUNDJ-UHFFFAOYSA-N 472.919 7.331 0 40 JKAB O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)c1ccc2c(c1)OCCO2 3318647 FGWACZKVVUWOQM-UHFFFAOYSA-N 475.500 5.866 0 40 JKAB Cc1cc(F)ccc1NC(=O)c1ccc(NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1 3336661 HGAJSFFOKDMJNF-UHFFFAOYSA-N 454.567 5.793 0 40 JKAB CCCc1cc(C(=O)N(CC(=O)Nc2ccccc2Br)Cc2ccco2)sc1C 3410386 XPYLWPRYAAYQOI-UHFFFAOYSA-N 475.408 5.646 0 40 JKAB CCCCCOC[C@@H]1C[C@]2(C[C@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 3614021 JXCHTTSTLBHUOM-BJQRDSPESA-N 478.998 5.211 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 3771690 UGWFRSPEITUNOZ-UHFFFAOYSA-N 480.033 5.682 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)cc1OC 4099814 JQTTTXKIMRLWHM-UHFFFAOYSA-N 466.925 5.126 0 40 JKAB CC(C)(C)c1ccc(OCc2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)o2)cc1 6075461 AJQGKTDBJGTEKA-UHFFFAOYSA-N 473.598 6.403 0 40 JKAB Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Br)n1-c1ccccc1 6444163 VFDQYRLLARTWNF-KRWDZBQOSA-N 493.430 6.125 0 40 JKAB CCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)c3ccc(Br)cc3)nc2s1 8424554 JGRGSKSDVHTNKN-UHFFFAOYSA-N 485.428 5.747 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 8595436 JBIFOYRZGHCSSN-VWLOTQADSA-N 485.609 6.362 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CNc3cc(Cl)c(OC)cc3OC)C2=O)cc1OCC 8749187 ZXSDXXGLVNZMGG-UFFVCSGVSA-N 492.981 5.261 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)o2)c(OC)c1 8750209 WSULWOUEJGFSID-OAQYLSRUSA-N 465.506 5.365 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2cc(C)ccc2C)CC1=O 8755254 HQGJWTKNFSBQAC-QHCPKHFHSA-N 453.586 5.815 0 40 JKAB CC1(C)CC(=O)C2(Cc3ccc(Br)cc3N3CC[C@@H](c4ccccc4)C[C@H]32)C(=O)C1 8773762 QDWDRBXQFKKLOF-GCJKJVERSA-N 466.419 5.702 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3cccnc3)cs2)c1 8825233 DXSYKGYFTDOFQM-UHFFFAOYSA-N 499.017 5.326 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)NCc1cccs1 8825397 SXIFEBVTWGYOGF-UHFFFAOYSA-N 458.971 5.197 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)NCc4ccc(F)cc4)c(C)c3cc2c1-c1ccccc1 9199119 NTEJWQPSWKEYKQ-UHFFFAOYSA-N 455.485 5.821 0 40 JKAB CC(=O)c1sc(-c2ccc(OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)cc2)nc1C 9336583 PQWCEYDLYNFHIN-UHFFFAOYSA-N 460.559 5.141 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 9375996 YSGNIQBNCVWFAB-UHFFFAOYSA-N 454.571 5.637 0 40 JKAB O=C1C[C@@H](c2ccc(OCc3cccc(Cl)c3)cc2)c2c(nc(-c3ccccc3)[nH]c2=O)N1 9410297 KDJXXYAYXWYZRL-NRFANRHFSA-N 457.917 5.143 0 40 JKAB CC(C)c1ccc([C@@H](Nc2ccccc2)P(=O)(OC2CCCCC2)OC2CCCCC2)cc1 9425301 BJSGQFAEHALAJR-NDEPHWFRSA-N 469.606 8.812 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)s4)=NN32)cc1 9462958 LQSYEAUQSZTULK-SIKLNZKXSA-N 455.377 6.070 0 40 JKAB Cc1cccc(C)c1OCc1nnc(S[C@@H](C(=O)N(C)C)c2ccccc2)n1-c1ccccc1 9468677 CGPQNLYTOQXEJP-RUZDIDTESA-N 472.614 5.385 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccc(F)cc1)c1ccc(OC(C)C)cc1)[C@@H](C)c1ccc(Cl)cc1 9497181 SBZRWTHECJAYBU-KMRXNPHXSA-N 482.039 7.788 0 40 JKAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)C(c3ccccc3)c3ccccc3)cc2)c1 9499361 HYXZEOIRQSHPPQ-UHFFFAOYSA-N 480.516 5.472 0 40 JKAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)C(=O)N1CCc2ccccc2C1 9507301 YRYWVYYOJPMYKO-INIZCTEOSA-N 468.022 5.231 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)c1C 9585876 HOTAJWOOBODPMP-UHFFFAOYSA-N 478.504 5.053 0 40 JKAB O=c1[nH]c(CSc2nc3ccccc3c(=O)n2-c2ccccc2)nc2scc(-c3ccccc3)c12 9633974 GLBOMFXUKKOGKU-UHFFFAOYSA-N 494.601 5.643 0 40 JKAB O=C(O)c1cc(NCc2c(OCc3ccccc3)ccc3ccccc23)ccc1N1CCOCC1 9891860 RAFPCTNDFWXWSJ-UHFFFAOYSA-N 468.553 5.566 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)o1 9909381 FQRRVXAEXCQQLD-INIZCTEOSA-N 450.589 5.153 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nccn2-c2ccc(C)cc2C)cc1 9969043 IEOSAMXKGXCXMC-UHFFFAOYSA-N 486.597 5.481 0 40 JKAB Cc1nc(Cc2nnc(S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3)o2)cs1 11103935 WQDULKKSHWGBSV-HXUWFJFHSA-N 471.007 5.859 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccc(OC)cc1 11452236 MZTJZEJJZPZVDO-UHFFFAOYSA-N 481.803 5.120 0 40 JKAB Cc1c(C(=O)N(C)c2ccccc2)nnn1-c1ccc2noc(-c3ccc(Br)cc3)c2c1 11692867 SHUREVTUYUYZKR-UHFFFAOYSA-N 488.345 5.423 0 40 JKAB COc1ccccc1Oc1c(C)nc(N)nc1-c1ccc(OCc2cc(C)ccc2C)cc1O 11866307 PWHROGYUTPMUNX-UHFFFAOYSA-N 457.530 5.737 0 40 JKAB biogenic CN(C)CCCN(C(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)cc2s1 12140943 OHLCXMFXIYTEAP-UHFFFAOYSA-N 452.805 5.311 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2ccc(C(F)(F)F)cc2)s1 12492194 QOGLEEGJTUHFFB-GOSISDBHSA-N 492.485 6.161 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1OCc1ccccn1 12523266 BTIAGCGQQAPFHG-UHFFFAOYSA-N 492.409 6.413 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)o2)cc1 12541139 JSWYWAZMPIVXMW-UHFFFAOYSA-N 457.515 5.019 0 40 JKAB Cc1ccc(C2=NN(C(=O)COC(=O)c3cc(C(C)C)cc(C(C)C)c3O)[C@@H](c3ccco3)C2)cc1 12541591 OYQPQJIAOVCMOS-RUZDIDTESA-N 488.584 6.075 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(NC(=O)c2ccc(C(C)C)cc2)c1 12549004 RYMSEQHSUKYGDY-UHFFFAOYSA-N 484.593 6.024 0 40 JKAB C[C@@H](c1nn(CN(C)[C@@H](C)c2nc3ccccc3s2)c(=S)n1-c1ccc(F)cc1)N(C)C 12553606 WSEKAOIJNLNYJY-HOTGVXAUSA-N 470.643 5.425 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)N(C1CCCCC1)C1CCCCC1 12707415 YKJSHASWMLWFPZ-QFIPXVFZSA-N 483.678 5.162 0 40 JKAB O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1cccc2c1CCCC2 12871301 CBSZFXVEVUSCAS-HHHXNRCGSA-N 496.636 5.164 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc([C@H]3COc4ccccc4O3)o2)c2ccccc2)cc1 12876439 YAXRLEQXLXFXEA-YADHBBJMSA-N 459.527 5.363 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)N(c4ccc(SC)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12877070 OLLCXFHIWPVWNO-BTYSJIOQSA-N 481.621 6.282 0 40 JKAB biogenic CC1CCN(Cc2nc(Oc3cccc4c3OC(C)(C)C4)c3c(-c4ccccc4)csc3n2)CC1 13068390 BDVXGLUIVAUYCG-UHFFFAOYSA-N 485.653 7.096 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc(NCc3ccccc3)s2)c2ccccc2)cc1Cl 13095879 JLNWVRRHALHRJM-OAQYLSRUSA-N 481.046 6.584 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)c3ccc(Br)s3)n2Cc2ccco2)c1 13114680 HOCYJWZLHYYXPX-UHFFFAOYSA-N 490.404 5.394 0 40 JKAB CC(C)Cn1c(/C=C(\OC(=O)c2ccccc2Cl)c2ccccc2Cl)nc2ccccc21 13564096 IXKYBFFTAPHDMS-IWIPYMOSSA-N 465.380 7.354 0 40 JKAB CC(C)=C[C@@H]1[C@@H](C(=O)N(Cc2ccco2)[C@@H](C(=O)Nc2c(C)cccc2C)c2ccccc2)C1(C)C 13566894 CJMSQKBBXOLEDE-FULLSBAXSA-N 484.640 6.843 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)c1 13583845 XTKWWACICYKRBM-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4cccc(C)c4)cc3c2)S(C)(=O)=O)cc1 13584148 VNQGORBASYHRTR-UHFFFAOYSA-N 464.612 5.737 0 40 JKAB CCc1ccc(OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c(Br)c1 13683844 BDJITKCQJORFPZ-KRWDZBQOSA-N 481.390 5.520 0 40 JKAB CC(C)(C)c1ccc(OCCn2cc(/C=c3/sc4nc5ccccc5n4c3=O)c3ccccc32)cc1 13800763 HYDMUPFJVUSKPA-OVVQPSECSA-N 493.632 5.788 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)c(C)c1 13936318 OSUSXGIAUOKJQQ-UHFFFAOYSA-N 453.633 5.838 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)ccc1OCCOc1cc(C)cc(C)c1 13941829 AIVHJRSAUNSCMT-MRXNPFEDSA-N 490.625 5.860 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)cc1 14123037 RMVRBNZINZSHJT-UHFFFAOYSA-N 470.904 5.106 0 40 JKAB O=C(COc1cccc2c1CCC=C2)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 14185457 GJSOVNBOGZAVJO-UHFFFAOYSA-N 466.459 5.935 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cc(Cl)ccc1N1CCOCC1 14278944 KYILZLXUTIEGES-ZZXKWVIFSA-N 477.775 6.395 0 40 JKAB CCc1ccc(N(C(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)c2nc3ccccc3s2)cc1 14680494 QRXBYQOEEORNHX-SFHVURJKSA-N 471.582 5.728 0 40 JKAB OC1=N[C@H](c2ccc(-c3ccc(Cl)cc3)o2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 15947319 IYMIQVWDNLHERA-DEOSSOPVSA-N 476.001 6.649 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCC(=O)OCC(=O)c2ccc(Br)cc2)cc1 16323410 JWVRJMJSOPMDIY-UHFFFAOYSA-N 467.359 5.580 0 40 JKAB C[C@@H]1C[C@@H](Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)CC(C)(C)C1 16712863 PRFWHRZPBRARGU-WIYYLYMNSA-N 478.562 7.733 0 40 JKAB O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(Br)cc1 16841430 LPIKIPXDKGJLRW-UHFFFAOYSA-N 457.328 5.029 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)c1 17988496 FIMDTVCAEJFFQU-YSZBQJHXSA-N 488.971 5.674 0 40 JKAB C[C@H]1Oc2ccc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)cc2NC1=O 19796550 QOKXYRHCBAWTTB-MRXNPFEDSA-N 455.539 5.300 0 40 JKAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccco3)cc2c1 19972966 DSLFJEAEPPKFES-AREMUKBSSA-N 496.615 5.217 0 40 JKAB C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O 20466339 ALNWDPVRJSWMPE-RISCTEKQSA-N 470.698 5.025 0 40 JKAB biogenic,in-vitro COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 20481950 VGRVRWPVFQLVGE-UHFFFAOYSA-N 482.561 6.055 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CCCCC3)sc2n1)C1CCCCC1 20583138 MERQGOHZTHFMGO-UHFFFAOYSA-N 482.675 6.010 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CSc4nc5ccccc5c(=O)n4C(C)C)[nH]c(=O)c23)cc1 21373629 JJHJGUYDINPCRL-UHFFFAOYSA-N 488.638 5.852 0 40 JKAB CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21 21989048 USGKHYXJISAYPE-UQECUQMJSA-N 467.581 5.885 0 40 JKAB in-vitro Clc1ccc(COc2ccc(Br)cc2CNC23CC4CC(CC(C4)C2)C3)cc1 22073798 UGFPTPRBJVCTIS-UHFFFAOYSA-N 460.843 6.740 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccccc1 22274855 GAVOXYBZBWSAKV-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22428361 FTAIPOYZKVMZPZ-QFIPXVFZSA-N 456.995 5.111 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc(OC)c(Cl)c2)cc1 22751134 PKEVOXXDHRTHOB-UHFFFAOYSA-N 492.786 6.679 0 40 JKAB CCCCCOc1ccccc1/C=c1\sc2nc(-c3ccc(OCCCC)cc3)nn2c1=O 27022649 KLFDCBXJKPXENJ-NKFKGCMQSA-N 463.603 5.114 0 40 JKAB CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1c1nc2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2n1 27024172 APSJIGFGOJKHMM-DPJWLOPSSA-N 492.815 5.671 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)sc(C(C)=O)c1C 28629222 VTAPHAJWFIBHJK-UHFFFAOYSA-N 490.817 6.863 0 40 JKAB CC(C)(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCC2)cc1 32622688 OVXNRVVTFGUKHZ-DEOSSOPVSA-N 489.616 5.367 0 40 JKAB CCOc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c(C)o1 32984741 BGYKPBIWCGSSPM-UHFFFAOYSA-N 483.593 6.099 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccc(Cl)cc2)c1 33612974 NAUIRGKQUIPDMN-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)cc2)n1C 33696885 UZRGFQBZWSSIJV-IBGZPJMESA-N 497.879 6.585 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 35843190 DIVYKISDVGEKFS-GBXYDCMPSA-N 492.556 5.197 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)N(C)C)c3ccccc3)n2[C@@H]2CCCC[C@H]2C)cc1 36664693 CCKJAAJNENYMEQ-YSZBQJHXSA-N 464.635 5.627 0 40 JKAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCC(C(=O)N[C@H](C)c5ccc(F)cc5)CC4)nc23)c1 49421390 DUWQJGVWIFFCDZ-QGZVFWFLSA-N 490.604 5.193 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](O)C[C@H]1C(=O)O 49872145 IWVWTVWLRSUYNC-BDQDAIHRSA-N 472.710 6.060 0 40 JKAB biogenic Oc1ccc2ccccc2c1/C=C\c1ccc2c(Br)cc(Br)c(O)c2n1 57681143 NGEIVDFIXGKIKP-VURMDHGXSA-N 471.148 6.495 0 40 JKAB in-vitro O=C(Nc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)cc1)c1ccccc1 58420120 GKBCGVZKBVPGIJ-UHFFFAOYSA-N 453.473 5.583 0 40 JKAB CCc1ccc(-c2noc(CS[C@H](C)c3nc4scc(-c5ccco5)c4c(=O)[nH]3)n2)cc1 58670070 NRJJDDTXGVDYAK-CYBMUJFWSA-N 464.572 5.851 0 40 JKAB O=C(c1cn(Cc2ccc(Cl)cc2Cl)c2ccc(Br)cc12)C(F)(F)F 59109424 XXZLSIDLQDTVEC-UHFFFAOYSA-N 451.069 6.504 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1 59483381 VNGFDLAZOONISK-UHFFFAOYSA-N 482.630 7.439 0 40 JKAB O=C(Oc1ccccc1Br)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 62587482 QRIUWBRUSQHTHW-UHFFFAOYSA-N 485.341 5.523 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc4ccccc34)Oc3cc(C)ccc32)cc1 64985981 XPCKVSDYUWMESQ-SANMLTNESA-N 472.566 5.052 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCCc4ccccc4)ncc3S2(=O)=O)cc1 67260141 RGMPVRSJZLJOEE-UHFFFAOYSA-N 473.623 5.496 0 40 JKAB c1ccc2c(c1)Cc1cc(-c3ccc(-c4ccc(-c5ccc6c(c5)Cc5ccccc5-6)s4)s3)ccc1-2 71766885 BYGHZDSINXXOSM-UHFFFAOYSA-N 494.684 9.953 0 40 JKAB COc1ccc(-c2cc3n(n2)[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N3)cc1 72332707 VEGLZRICWSOQSN-SANMLTNESA-N 470.960 6.140 0 40 JKAB CCc1c(Br)c(N)c(Br)c2nc(Cc3ccc(Br)cc3)oc12 73642763 ANOXFWGOSNQIMT-UHFFFAOYSA-N 489.005 5.851 0 40 JKAB Cc1cc(NC(=O)c2cc3ccc(-c4ccc(C(F)(F)F)cc4)cn3c2-c2cocn2)ccn1 96155513 USLUDXDYZZUZFG-UHFFFAOYSA-N 462.431 6.236 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=C2/N=C(c3ccc(F)cc3F)OC2=O)cs1 98002339 KQCHAGAFIKXCJN-KEBDBYFISA-N 453.470 5.067 0 40 JKAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)C1 100605903 CEUKUYNHOGSBNJ-GYCJOSAFSA-N 475.580 5.780 0 40 JKAB C[C@H](OC(=O)c1ccccc1SCC(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2)C(=O)c1ccc(F)cc1 102401777 KSXKJWWTQCGDDP-PSBIQLRGSA-N 483.605 5.287 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(F)c(F)c3)[C@@H]2C(=O)N1c1cccc2ccccc12 102766908 XFWGDLZHPZWKHE-GVAUOCQISA-N 456.448 5.169 0 40 JKAB Cc1c(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1Cl 106695617 SXDFISMWWIPONY-QFEZKATASA-N 490.987 7.027 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1Cc1ccccc1F 106698193 CHYPURDOSWIWAP-CFRMEGHHSA-N 460.505 6.204 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Cl)c(OCc2ccccc2)c(OCC)c1 107750374 FQSDHSBPVKVVPQ-JOCHJYFZSA-N 485.005 6.086 0 40 JKAB C[C@@H]1[C@@H](NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(F)c(Cl)c2)CCC[C@H]1C 195528760 VKVKMUNLOJTFBN-KQDGPHEJSA-N 488.028 5.600 0 40 JKAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccc2c(c1)Cc1ccccc1-2 215691053 ITPRKNCBKPXFKK-UHFFFAOYSA-N 471.578 5.012 0 40 JKAB O=C(CSC1=N/C(=C/c2cccnc2)C(=O)N1c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 215730729 GKNFQAQZKSXDNC-DEDYPNTBSA-N 498.486 5.096 0 40 JKAB Cc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 216378268 BNLVQAACTDZMPN-UHFFFAOYSA-N 456.995 5.338 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222604886 HNOGLRRDSOCFQA-NFBKMPQASA-N 459.030 5.100 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccccc3-c3ccccc3)cc2)S(C)(=O)=O)c1 222771284 TWQRRCIADLEORG-UHFFFAOYSA-N 484.621 6.189 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 223126356 TUXVBPICFTXNPA-YADHBBJMSA-N 460.593 5.680 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F 223195042 DUUSDJMRLAHJRP-SJORKVTESA-N 495.458 5.153 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1C(C)C 223279885 SARFLLAGAHZVEQ-QFIPXVFZSA-N 494.657 5.508 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 223317925 HTMHIZJOQBFSIM-RUZDIDTESA-N 483.439 6.069 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 223373578 HTCRZODNCCEUIK-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(CC)cc1 223396661 FZRLMDBVHGUPKY-SANMLTNESA-N 479.020 5.057 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 223638718 CNBNBTJANGQFIB-SANMLTNESA-N 450.667 5.949 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc(Oc2ccccc2)cc1 223693074 VELHJPLSHKCTPZ-UHFFFAOYSA-N 486.549 5.783 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(C)c1 223709022 KWBFNWBGZHBLCI-AMGIVPHBSA-N 460.593 5.231 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 223763382 PJODQNWVQOLMCB-WXVAWEFUSA-N 460.593 5.231 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)OC)c3)o2)cc1 223842092 KHQWUQMVIBLAQC-IZZNHLLZSA-N 499.592 5.704 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 223942516 ZQPJJUFPORSVJK-QGZVFWFLSA-N 479.473 5.952 0 40 JKAB Cc1nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)c(Br)cc1Cl 223985909 WDSPHFCVTOKJTC-UHFFFAOYSA-N 473.267 6.258 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cc(C)cc(C)c1 223990911 OZFJKHSCZQXWCW-RUZDIDTESA-N 470.679 5.269 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 224214555 WWZFGRKGZPBXGC-BJKOFHAPSA-N 478.042 6.965 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224291993 FLKOTGRPCVSACY-SVBPBHIXSA-N 467.642 5.737 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 224440543 LFTLANSTLXDMRB-PKTZIBPZSA-N 482.506 6.207 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 224874518 HFHVVYXXMJETME-MRXNPFEDSA-N 497.850 5.892 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224980977 VKYVKSNDIQUQIS-LJQANCHMSA-N 491.072 5.621 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c1 225022515 UNFWAXXQPVAJOM-YADHBBJMSA-N 456.537 5.806 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)o1 225055737 BFYIUTCCDMPNEP-FTJBHMTQSA-N 498.608 5.515 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1C 225149279 KYWHQXVSOMBMQB-IZZNHLLZSA-N 482.613 5.101 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 225173257 MPXKAUHXPJXQEH-WOJBJXKFSA-N 461.071 5.522 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 225304713 OELXHBZORKTMQM-ZWKOTPCHSA-N 479.448 5.828 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1NC(C)=O 225317162 CQSXOQSNTPQAEB-DQEYMECFSA-N 477.634 5.225 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c1 225351823 OFLXOSVPGMKNBK-RRPNLBNLSA-N 484.625 5.845 0 40 JKAB COc1ccc(NC(=S)NCCSCc2c(Cl)cccc2Cl)c2cccnc12 225366731 NRCZCFWISAGADM-UHFFFAOYSA-N 452.432 5.770 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 225481823 LVJOZNMEEPVUAJ-OXQOHEQNSA-N 495.845 5.203 0 40 JKAB CCSc1nnc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)s1 225539996 TWEHHYPTPLTDAR-UHFFFAOYSA-N 452.649 5.357 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 225712297 RWXSNJXHFNEGHZ-MBSDFSHPSA-N 479.448 5.711 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1C(=O)OCC 225764001 UEYGMCFDTKSYST-UHFFFAOYSA-N 457.998 6.536 0 40 JKAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl)c1ccc(C)cc1 225803287 UWPHMCWQXCPWSJ-OAQYLSRUSA-N 487.046 5.503 0 40 JKAB CC1CCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)n2)CC1 225991664 JIURBKZSJNJOMR-UHFFFAOYSA-N 476.065 5.694 0 40 JKAB CC1(C)CC(C(=O)N[C@H](CCN2[C@H]3CC[C@H]2CC(Oc2nccs2)C3)c2ccccc2)C1 244975016 HXMFOTQTBNLUCL-QNWVGRARSA-N 453.652 5.201 0 40 JKAB C[C@H](c1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1C(=O)O 257217921 DBCPXPWZGWXOFJ-MRXNPFEDSA-N 458.341 5.860 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4ccncc4c2)C3)cn1 257262493 LLPPLJPCIHAELL-DQEYMECFSA-N 464.569 5.751 0 40 JKAB O=C(c1cccc(-c2cncnc2)n1)N1CCCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257327928 XDKFPLZSCJMYBE-QHCPKHFHSA-N 459.937 5.138 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)CCc3ccccc3)ccc2Cl)c1 408627714 PCMQHCLAFODWDY-IBGZPJMESA-N 471.022 5.509 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 408629923 KLYBXJGLRAOFLX-LJQANCHMSA-N 490.547 5.038 0 40 JKAB CCOc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)c2ccccc12 408630987 BJYQPOLWHPPVIN-MTJSOVHGSA-N 482.945 6.168 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)sc2n1 408636926 WECNPFGFGMFAGL-UHFFFAOYSA-N 486.972 6.328 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)cc1 408637316 IIIOCPPUARKDAC-QFIPXVFZSA-N 457.526 5.183 0 40 JKAB COc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1 408644804 HMNRILZEUZMHKC-UHFFFAOYSA-N 498.988 5.400 0 40 JKAB CC[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3ccc(C)cc3)cc2)C1)C(=O)c1ccccc1 408664166 YWMJBCXJLJPVIJ-OFVILXPXSA-N 457.526 5.345 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(Cl)cc2)c1 408700001 YFOCIJQGGPJKAD-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(Br)cc1 408813942 FHSVCWFRATVLQD-YVLHZVERSA-N 482.783 5.746 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 409005238 SSZMVBOISFIMMS-UHFFFAOYSA-N 455.407 5.264 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409006618 QEVDGGSPWNUGEU-UHFFFAOYSA-N 456.995 5.040 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1 409090609 RPVBLQSHKVUQPV-ZROIWOOFSA-N 457.757 7.130 0 40 JKAB COc1cc(CNc2cccc(C)c2)cc(I)c1OCc1cccc(Cl)c1 409110736 GFCSZJNLXDUJIO-UHFFFAOYSA-N 493.772 6.453 0 40 JKAB CCOc1ccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1 409115595 SGGMJASUYNXMMA-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)o1 409152587 JRSCLHBULRQDRF-JAIQZWGSSA-N 498.354 5.952 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1cccc(Br)c1 409153467 IAISSDXMDFTSFD-HYARGMPZSA-N 480.383 6.265 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4Cl)cc3)C2=O)cc1 409161910 WUTNWJYEQOLAQJ-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1 409173123 KGQQPXQNFUCCOY-UDWIEESQSA-N 473.743 6.323 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2cccc(NC(=O)c3ccccc3)c2)c2ccccc2)cc1C 409178623 HCCXMAYWCOHWFX-NDEPHWFRSA-N 463.533 6.337 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c1OCC(=O)Nc1ccccc1 409191858 OYCBKUYSSLVIQY-KGENOOAVSA-N 494.956 5.607 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O 409199084 BIAYSUUIIAYMLO-DEDYPNTBSA-N 459.951 5.299 0 40 JKAB Cc1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1C 409233609 TVGHZOKHCKFDOT-FYJGNVAPSA-N 465.962 5.423 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409238285 MLPIINPXKLWCNL-VCHYOVAHSA-N 486.804 6.681 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O 409248025 JPAQBYRGTJHXMS-FYJGNVAPSA-N 483.977 5.006 0 40 JKAB Cc1cnn(CCCOc2cccc(CN3CCC(Nc4nc(C)nc5sc(C)cc45)CC3)c2)c1 585291742 BZBLYPGECOGLQN-UHFFFAOYSA-N 490.677 5.359 0 40 JKAB CCc1ccccc1NC(=O)COc1ccc([C@@H]2OC[C@@H](c3ccccc3)C[C@H]2C(C)C)cc1 585292803 ODTPYUWCDJGIJD-XXJPWZBZSA-N 457.614 6.784 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC[C@@H](c4cc5ccccc5c(O)n4)C3)c2C)cc1 585294013 HFEAQTWCTULNTF-JOCHJYFZSA-N 452.554 5.944 0 40 JKAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2oc3c(F)cccc3c2C)Cc2ccc(F)cc21 643557658 YUIJINQZOGVXNW-UHFFFAOYSA-N 483.559 5.129 0 40 JKAB Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CCCN(C(=O)CC(C)C)c3ccccc3C2)cc1 2037884955 LKSBPBYIIQWYGE-UHFFFAOYSA-N 497.683 5.922 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2[C@@H]4[C@@H](C(C)C)CC[C@@]4(C)CC[C@@]23C)C1(C)C 2061000128 OARSBVJBXGMAEH-RSOJEYMUSA-N 470.782 8.676 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3Cl)nn2[C@@H]1c1ccc(O)cc1 646486 UTROQLCJKQDSNM-HSZRJFAPSA-N 487.947 5.240 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1-c1cccc(Cl)c1 882812 QSYMYWAWLGPBSU-UHFFFAOYSA-N 492.988 5.530 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 922489 DFQWCXFAIPPYBJ-SANMLTNESA-N 462.615 5.528 0 40 JKAB Cc1ccc(NC(=O)c2cccs2)cc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 1224356 PWTRFDUBFHXDNV-UHFFFAOYSA-N 472.595 6.270 0 40 JKAB O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1 1324292 SSMSRCREMRPYPE-UHFFFAOYSA-N 476.602 5.462 0 40 JKAB Cc1cc2nc(-c3ccc(SCC(=O)N4CCC(Cc5ccccc5)CC4)nc3)[nH]c2cc1C 1329751 JHAXXHQKEWCKFR-UHFFFAOYSA-N 470.642 5.815 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccn2C)cc1 1341490 ZIZUKXIBBWOZLU-AREMUKBSSA-N 477.630 5.055 0 40 JKAB Cc1ccccc1N(C(=O)c1cc2sccc2[nH]1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 1361228 GGPUZXRDPSQFLZ-AREMUKBSSA-N 489.616 6.514 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12 1424318 WCHMGCAGUHASNB-UHFFFAOYSA-N 470.513 5.028 0 40 JKAB CCCCCOc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc2c1 1770896 CMCHNBZDGHPKGO-UHFFFAOYSA-N 468.471 7.840 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(C)cc4C)c3)nc2c1 1859795 FUARAUBDOWNNMH-INIZCTEOSA-N 492.044 7.405 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)sc2c1CCCC2 1925079 BTFKJYKYWJXIHB-UHFFFAOYSA-N 477.626 6.147 0 40 JKAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(=O)c23)cc1 1961496 BQWSEFCZXBVNPA-UHFFFAOYSA-N 477.895 5.744 0 40 JKAB CCCCCOC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 2068407 CULLKSFBUVAFPV-NBAFEDJBSA-N 465.549 5.430 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1cc(Cl)ccc1OC)N(C(C)=O)c1ccccc1-2 2104189 VONYCGSABMWFPG-HSZRJFAPSA-N 485.009 5.927 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(Cl)cc1 2249582 DJTUMCXPEJYRTG-XZOQPEGZSA-N 476.964 6.352 0 40 JKAB COc1ccc(N[C@@H](c2ccccc2F)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 2345226 RMTLBDRHEDECID-AREMUKBSSA-N 463.445 7.296 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(Cc3ccccc3Cl)c3nc4ccccc4nc23)c1 2436452 VGEHGLVPWFTUDC-UHFFFAOYSA-N 476.989 5.318 0 40 JKAB CCCCCn1nc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)c2ccccc2c1=O 2658649 USBWYLWDVKRJDW-UHFFFAOYSA-N 462.575 5.280 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2Cc1ccc(F)cc1 2692058 KCXQEGPLROVBAM-UHFFFAOYSA-N 471.937 5.074 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3c([nH]c4ccccc43)c2=O)cc1 2720772 XCMIQUITPHJYLT-UHFFFAOYSA-N 484.581 5.223 0 40 JKAB CCN(CC)CCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 2754850 XCWMALQKDHTIRL-JKSUJKDBSA-N 492.373 5.312 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 2799764 COEWRFDFPSKTJY-ZDUSSCGKSA-N 451.901 6.244 0 40 JKAB Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cc1Cl 3012193 NOGQHEQVQOATFV-BEFAXECRSA-N 478.858 5.486 0 40 JKAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1ncc(Cl)cc1Cl 3256912 QBOFMCLAVBTXBE-UHFFFAOYSA-N 452.121 5.036 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCC(C)CC3)nc3sc4c(c3c2=O)CCCCC4)c(C)c1 3319220 BYBIVFVDNPBMEL-UHFFFAOYSA-N 495.714 5.684 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)c1 3325909 NHKSPHJNVYFWPS-DEOSSOPVSA-N 473.598 5.533 0 40 JKAB COc1ccc(OCCOc2ccc3c(=O)c(-c4c(F)cccc4Cl)c(C)oc3c2)cc1 3326295 MLXIRTYHXONAGX-UHFFFAOYSA-N 454.881 6.027 0 40 JKAB CCc1sc2nc(S[C@H](C)C(=O)NC3CCCC3)n(Cc3ccc(C)cc3)c(=O)c2c1C 3340694 CBKNTSXZDLVAKA-QGZVFWFLSA-N 469.676 5.225 0 40 JKAB O[C@H]1C[C@H]2CCCC[C@@H]2C[C@]1(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 5385377 AIBSLSNLTJLQEI-QAQXJPMASA-N 458.598 5.993 0 40 JKAB Cc1cccc(C)c1NC(=O)C1=NC(=S)N[C@@H](c2ccccc2)[C@@H]1c1nc2ccccc2s1 5811870 SPWXIQKUXMNZHY-UNMCSNQZSA-N 470.623 5.706 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)cc1 5944691 UJQKVFVACKDBEG-UHFFFAOYSA-N 474.576 6.366 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1 5946779 GEKJRTIUZKFLKD-UHFFFAOYSA-N 461.612 6.187 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 8400802 WOTGVSMKHWGFBX-KGENOOAVSA-N 494.657 6.279 0 40 JKAB COc1ccc(-c2cc(-c3cccs3)nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c23)cc1 8451096 YEMPRCKYYKSPKB-UHFFFAOYSA-N 492.025 7.188 0 40 JKAB CC(C)N(C(=O)Cn1c([C@@H]2CC(=O)N(c3ccccc3F)C2)nc2ccccc21)c1ccccc1 8753192 OSAHSVPAQDIAOX-HXUWFJFHSA-N 470.548 5.138 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)ccc1Cl 8832125 UAJUMBNFMQRPPB-UHFFFAOYSA-N 468.940 7.141 0 40 JKAB COc1cccc2c1O[C@]1(CCOC(C)(C)C1)N1N=C(c3ccc(Br)cc3)C[C@@H]21 8836984 ADZFJINDIQVETQ-CVDCTZTESA-N 457.368 5.287 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@H]2c2ccc(C)cc2)cc1 8845513 MXKRVPGCHPVVLG-HHHXNRCGSA-N 467.569 5.504 0 40 JKAB O=C(COc1ccccc1Cl)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 8900167 QMCNUTJNQHWFCG-UHFFFAOYSA-N 492.156 6.582 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2)CC1 8901751 JVPBMJYYHLHPDF-UHFFFAOYSA-N 495.579 5.161 0 40 JKAB CCCCC[C@@H](C)NC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 8918199 FIKUHVLJVBOTBQ-WRHNGFHOSA-N 472.589 5.107 0 40 JKAB biogenic CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccccc1)[C@]21C(=O)Nc2ccccc21 9111303 XWVYRVUODLHGCT-ZQPSKXNCSA-N 490.603 5.665 0 40 JKAB CC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccs4)ccc3Cl)nc2c1 9142412 OKPALNXUOAPFRB-UHFFFAOYSA-N 455.992 6.460 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)cs2)c1 9158020 ZTEHMAIEDGVOPM-GOSISDBHSA-N 483.343 5.079 0 40 JKAB CCCN1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccc(Br)cc3)=NN12 9172581 HXTCTXSRLCLTQB-NRFANRHFSA-N 470.411 5.203 0 40 JKAB COc1ccc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2cccc(Cl)c2)cc1OC 9186999 UIIACDUIRZDOFB-UHFFFAOYSA-N 470.308 6.036 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)cc1Cl 9238322 PZHSQBFCNCLGCT-LEWJYISDSA-N 479.968 5.444 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccc(Cl)cc2)c1 9309196 YSTFBVGSXXCQBM-UHFFFAOYSA-N 485.012 6.780 0 40 JKAB COc1cccc(NC(=O)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)c1 9344432 CHIHUHIJZIMSCI-UHFFFAOYSA-N 489.619 7.289 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1OC 9345209 WFWWQLUGFSTYAW-HYBUGGRVSA-N 489.786 6.906 0 40 JKAB CC(C)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)n2)cc1 9367498 PJLNVCJAOHKBRW-OALUTQOASA-N 497.686 5.852 0 40 JKAB CCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(Br)cc1 9390967 GNGPCMHWUFDROL-UHFFFAOYSA-N 489.483 5.365 0 40 JKAB CN(c1ccccc1C(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1ccccc1 9426971 HZWZBXVHRUFRLA-UHFFFAOYSA-N 458.539 5.556 0 40 JKAB O=c1c2c3c(sc2n(Cc2c(Cl)cccc2Cl)c(=O)n1-c1ccc(Cl)cc1)CCC3 9488235 LFENSZIEBPMBPK-UHFFFAOYSA-N 477.800 5.711 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)C1CCN(C(=O)Nc2ccccc2)CC1 9492204 NPOMQYLWDLTUCP-UHFFFAOYSA-N 488.038 5.366 0 40 JKAB COc1ccc(CCNC(=O)Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1OC 9523624 YHOOFBWCKMNVPO-UHFFFAOYSA-N 462.977 5.262 0 40 JKAB C[C@@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)C(=O)N(C)c1ccccc1 9570729 WPILVOYVVYSYPI-GOSISDBHSA-N 463.006 5.655 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCCOc2cccc(/C=C3\SC(=N)NC3=O)c2)cc1 9659486 DJAYPYZKWVKZQJ-MOHJPFBDSA-N 458.583 5.609 0 40 JKAB C[C@H](Sc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)C(=O)Nc1ccc(Br)cc1 9669980 SEKZVAPITREDLT-NEPJUHHUSA-N 466.332 5.231 0 40 JKAB C[C@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(N2CCCCC2)cc1 9712610 YVDNLSWYFBRYLT-FQEVSTJZSA-N 458.610 5.101 0 40 JKAB CC(C)OCCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(oc3ccccc32)c1=O 9751906 MOEPIQPCCIFALZ-UHFFFAOYSA-N 485.993 5.342 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(Br)cc3)C2)cc1 9968785 MXCXONNMCNZJSU-JOCHJYFZSA-N 455.377 5.298 0 40 JKAB Cc1ccc2c(CSc3nnc(-c4ccc5c(c4)OCO5)n3-c3ccccc3)cc(=O)oc2c1 9982275 DCCLCHOQHMOCDX-UHFFFAOYSA-N 469.522 5.370 0 40 JKAB O=C1C[C@@H](c2ccc(Cl)cc2)Cc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21 10075719 YNHIZVPRXMJJIP-IBGZPJMESA-N 477.955 6.397 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4ccc(C)c(Cl)c4)ccc3o2)cc(OC)c1OC 10120158 UVEKALLRCFEAOJ-UHFFFAOYSA-N 452.894 5.735 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 10338980 ORMIMVDYXFRTGE-UHFFFAOYSA-N 450.604 5.556 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3Br)cc2C)cc1 10364892 CACSGYNHTMCFMC-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)cc1 10368216 KLKYXXBCSRIEFV-GOSISDBHSA-N 486.597 5.080 0 40 JKAB COc1cc(/C=C/C(=O)N(Cc2ccccc2)[C@@H](C)c2cccc(NC(C)=O)c2)cc(OC)c1OC 11088973 LNSFBMIDFWAMHQ-JWHUVLAVSA-N 488.584 5.474 0 40 JKAB O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)OCc1ccc(C(=O)Nc2ccccc2)cc1 11234608 IMIHONGPZZTPMA-UHFFFAOYSA-N 464.521 5.079 0 40 JKAB CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 11865682 ZXURTYJNJHSHLN-NRFANRHFSA-N 483.948 5.182 0 40 JKAB Cc1ccc([P@](=Nc2ccccc2C(=O)O)(N2CCN(c3ccccc3F)CC2)C(C)(C)C)o1 12524348 NYKWEMQTAYRBBF-UMSFTDKQSA-N 483.524 6.119 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)Nc1ccc2c(c1)OCO2 12618889 DHHNBJRUTIDJEP-UHFFFAOYSA-N 451.935 5.198 0 40 JKAB CCCCCC[C@H](C)NC(=O)[C@@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 12631815 SLTWEJFLRIURIQ-LRQRDZAKSA-N 455.064 6.166 0 40 JKAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)OCCO2 12714834 RKORJUFWLABHMB-RUZDIDTESA-N 494.538 5.034 0 40 JKAB Cc1cc(C)c(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(C)c1 12770422 MPHLRDCVPRKXBA-UHFFFAOYSA-N 481.401 5.341 0 40 JKAB Cc1ccc([C@H](NC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)c2cccs2)cc1 12784857 YDEUCHJMMDABAX-DEOSSOPVSA-N 471.607 5.401 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ncc(Cc4ccccc4)s3)c3ccccc3n2)cc1 12861417 CDBBYAQALVAJCE-UHFFFAOYSA-N 451.551 6.210 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)N(c4ccc(SC)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12877065 OLLCXFHIWPVWNO-IADCTJSHSA-N 481.621 6.282 0 40 JKAB biogenic CC(=O)N(c1nc(CSc2nc(C3CC3)n(-c3ccccc3)n2)cs1)c1ccc(F)cc1F 12947840 IWDJTTFFZZXBMH-UHFFFAOYSA-N 483.569 5.856 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4cc5c(s4)CC[C@@H](C)C5)o3)n2)c(OC)c1 13128170 PCDHRBOYTPJCGO-GFCCVEGCSA-N 470.576 5.282 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)Nc1ccc(F)cc1Cl 13141075 VEADDORGHDAGRG-UHFFFAOYSA-N 484.959 5.850 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O 13495871 HUNNHHXZPQRUQV-VWLOTQADSA-N 486.664 5.473 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500832 GXOORCIUDAAGGY-RUZDIDTESA-N 490.627 5.651 0 40 JKAB CCOc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccccc2Br)cc1 13564549 ILIWYRRYUILIHF-UHFFFAOYSA-N 477.358 5.536 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2c(Cl)cccc2Cl)cc1Cl 13609570 DKLUESXBGGRVTE-UHFFFAOYSA-N 473.743 6.397 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1c(Cl)cccc1Cl 13751734 WAPOCQCSDFBCDR-SVFBPWRDSA-N 473.743 5.698 0 40 JKAB O=C(c1cccs1)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 13814198 DXYSLCLFTXGKBW-IKQBDLNTSA-N 485.005 5.359 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1CCc1ccc(Cl)cc1 13844883 XZBIDVSFMLTDNA-LJAQVGFWSA-N 497.425 7.930 0 40 JKAB Cc1ccnc(O[C@@H](C(=O)O)C(OCCC2CCCCC2)(c2ccc(F)cc2)c2ccc(F)cc2)n1 13899592 WDJRFZYMUBXAOQ-VWLOTQADSA-N 496.554 5.826 0 40 JKAB CN(Cc1ccccc1)C(=O)/C(=C\c1ccc(OCc2ccccc2)cc1)n1ccccc1=O 13940341 FKXGDLGWSDUSMY-NHFJDJAPSA-N 450.538 5.084 0 40 JKAB Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc(-c2nc3ccccc3o2)c1O 14275112 PIFRJCFXSDDYGZ-VQHVLOKHSA-N 498.391 6.342 0 40 JKAB COc1ccc(NC(=O)Cc2coc3cc(C)c(C(C)C)cc23)cc1S(=O)(=O)N1CCCCC1 14358429 OOYVDLANWQKUSR-UHFFFAOYSA-N 484.618 5.229 0 40 JKAB Cc1oc2cc(OC(=O)C3C[C@@H]4CCC[C@H](C3)C4=O)ccc2c(=O)c1-c1c(F)cccc1Cl 15317640 JAMGGMXYUXUOON-XYPWUTKMSA-N 468.908 5.862 0 40 JKAB COc1cc(/C=C(\C#N)c2ccccn2)ccc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1 15566261 SDGSRAPCXFTAOR-XNTDXEJSSA-N 461.326 5.229 0 40 JKAB C[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccc(Cl)cc4Cl)cc2)N3)C1 15947723 YEUQGHGDJWOYCD-LAJNKCICSA-N 487.408 6.828 0 40 JKAB COc1cc(C(=O)N[C@H]2CCSc3ccc(Cl)cc32)ccc1OCc1c(C)noc1C 16298895 FWDWHLSNDHXREZ-IBGZPJMESA-N 458.967 5.499 0 40 JKAB Clc1ccccc1[C@H](c1ccccc1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1 16477838 OVJVDTTXDNOGCZ-VWLOTQADSA-N 475.061 6.135 0 40 JKAB COc1ccc(NC(=O)COc2cccc3ccc(N4CCC(Cc5ccccc5)CC4)nc23)cc1 16954048 CLXHXDRTCBLWHP-UHFFFAOYSA-N 481.596 5.720 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc(Cl)cc2)c1 16955736 JWXWHWRDCPIQKM-UHFFFAOYSA-N 452.967 5.313 0 40 JKAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC(F)(F)F)cc2)c1 17247208 GXQHRIMIMJDHEH-UHFFFAOYSA-N 474.464 5.381 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)ccc1Cl 18255328 XTHMCELZHFLVKJ-QFIPXVFZSA-N 495.004 5.019 0 40 JKAB Cc1cc(=O)oc2cc(OCC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)c(Cl)cc12 19132753 AJLBZQCTIIGURG-HSZRJFAPSA-N 457.910 5.240 0 40 JKAB C[C@H](CCN1CN(CC[C@@H](C)CC(C)(C)C)CN(CC[C@H](C)CC(C)(C)C)C1)CC(C)(C)C 19321974 MFZGZCKIFRFNDH-PFBJBMPXSA-N 465.855 8.166 0 40 JKAB COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc(NC(C)=O)cc2)cc1 19326435 FDTTVCFZIBLCLH-UHFFFAOYSA-N 459.590 5.069 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 20244241 VZNPJUWTLUSEAT-NDEPHWFRSA-N 458.627 6.187 0 40 JKAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 20491668 MDLNBGHWZNHFMG-MRXNPFEDSA-N 458.967 5.109 0 40 JKAB O=C1C[C@@H](c2ccc(F)cc2)Cc2nc3nc(SCc4ccc(Br)cc4)nn3cc21 20671492 KKUVZADMXJWKKN-HNNXBMFYSA-N 483.366 5.231 0 40 JKAB CC(C)C[C@@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3F)N2C1=O 21937025 MGVDYTODHMMLPI-DJJJIMSYSA-N 472.973 5.244 0 40 JKAB CCOc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccc(F)cc1 22073836 TUYOYTPBOMIJHK-UHFFFAOYSA-N 488.441 6.480 0 40 JKAB CC[S@](=O)c1ccccc1C(=O)O[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1 22227680 FGYZYZRWDMZEAH-JPZYQRIQSA-N 455.963 5.313 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430810 JEBSJLJSDIKQCZ-HSZRJFAPSA-N 471.022 5.420 0 40 JKAB CCc1ccccc1-n1nc(-c2ccccc2OC)c(Br)c1-c1ccccc1OC 22572004 NIZGLMZUYWWDDQ-UHFFFAOYSA-N 463.375 6.548 0 40 JKAB NC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2 23153825 LWSOZGGJSVRXEU-UHFFFAOYSA-N 481.621 5.176 0 40 JKAB CCc1cccc(CC)c1-n1c(SCCC(=O)Nc2ccccc2F)nnc1-c1cccnc1 24982430 WHIFDBBQJBSTLX-UHFFFAOYSA-N 475.593 5.714 0 40 JKAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)/C=C/c1ccccc1)Nc1ccc(Cl)c(Cl)c1 27020302 VZIQATUWSFFKSJ-KCQSEKJDSA-N 480.351 5.389 0 40 JKAB COc1ccc(C(=O)C[C@@H](c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 28287672 DOYVNSFXROHGBL-QHCPKHFHSA-N 463.382 6.098 0 40 JKAB COc1ccc([C@H](CNC(=O)c2oc3cc(C)c(C)cc3c2C)c2c[nH]c3ccccc23)cc1 28287910 MFNQYKIGTJODFA-DEOSSOPVSA-N 452.554 6.410 0 40 JKAB CC[C@@H](C)c1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 31903650 USBPYXDOYXLHEV-DNQXCXABSA-N 481.640 6.848 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114520 PNJRIYMGJNKRLO-UHFFFAOYSA-N 495.048 5.832 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2C)c(C)c1 33731029 HQKVMVYOHQHEOH-UHFFFAOYSA-N 498.648 6.255 0 40 JKAB COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1Br 35264086 QDLYJDVPZOXRHJ-UHFFFAOYSA-N 459.727 5.616 0 40 JKAB Cc1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4Cl)c(=O)c32)cc1 35399724 PRJGEUDDGNDWIJ-UHFFFAOYSA-N 456.933 5.000 0 40 JKAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 36395660 AHXHEWNZDOKAMI-UHFFFAOYSA-N 460.452 5.465 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)c1 41091595 GUPWMPOSFMJHKE-QGZVFWFLSA-N 487.581 5.989 0 40 JKAB Cc1ccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)c(Cl)c1 57316229 YBXYILKUVSLPDN-UHFFFAOYSA-N 463.784 5.475 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 57645957 QESOHDFXUCMXEK-HSZRJFAPSA-N 478.666 5.293 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)NCc4ccco4)sc3c2)cc1 59489595 DBZGLFJONQVGTA-UHFFFAOYSA-N 495.626 5.729 0 40 JKAB O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1ccc(COc2ccc(Br)cc2)o1 62620910 SCPPHWJJEOPEPE-UHFFFAOYSA-N 485.309 5.388 0 40 JKAB CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2c(C)cc(C)cc2C)nc1O 64774714 USCCSDNRROWFLD-LJQANCHMSA-N 479.606 5.027 0 40 JKAB COC(=O)COc1cc(-c2ccc(Cl)cc2)nc2ccc(NC(=O)c3ccccc3F)cc12 65034045 CHWVEVPXZRADIA-UHFFFAOYSA-N 464.880 5.498 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 67912742 HFGSQOYIOKBQOW-XMDNNQCLSA-N 472.710 6.060 0 40 JKAB biogenic,in-vitro Cc1ccc(-n2cc(C(=O)NC3CCN(C(=O)NC4CCCCC4)CC3)c(-c3ccccc3)n2)cc1 70038062 OLBUBPZMGZBRDB-UHFFFAOYSA-N 485.632 5.084 0 40 JKAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cccc(Cl)c1Cl 96035923 PXGLQTJSMNGMFK-UHFFFAOYSA-N 454.401 5.339 0 40 JKAB COC(=O)C[C@@H](c1ccccc1OC(C)C)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115842 UVZCHSQSRRTUPA-NRFANRHFSA-N 474.509 5.353 0 40 JKAB biogenic CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)Nc4ccc(Cl)cc4)cc32)n1 96156541 QBZNNTFZNPQQKC-HSZRJFAPSA-N 485.975 5.557 0 40 JKAB Cc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccccc4OCc4ccccc4)no3)o2)cc1 96322792 WLMGBLUTDNWFJB-UHFFFAOYSA-N 486.549 5.858 0 40 JKAB COc1c2c(cc3c1[C@H](CC(=O)[C@]1(C)CC4=C(CCCC4(C)C)C[C@@H]1C)N(C)CC3)OCO2 100757884 NHRVEPPXQUAVEI-ODIGAKIWSA-N 453.623 5.855 0 40 JKAB biogenic O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccc(F)cc3)c3ccc(F)cc3)[C@H]2C(=O)N1c1c(F)cc(F)cc1F 101003546 BRZVXHAFVVBIFJ-QKFIJCJASA-N 493.431 5.806 0 40 JKAB COc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccc(Cl)cc4)nn32)cc1 101007688 YQVVHIRIDDKTRA-JOCHJYFZSA-N 492.366 5.902 0 40 JKAB O=C(c1nn(-c2ccc(Cl)cc2)s/c1=N\C(=S)Nc1ccc(Cl)cc1)N1CCCCC1 101378540 JDIYBDUAUSMBQU-PLRJNAJWSA-N 492.457 5.164 0 40 JKAB Cc1ccc([C@@H](O)P(=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 102704005 CXJVPNVSOOKWQM-PUZJYPAFSA-N 478.654 8.134 0 40 JKAB COc1ccc([C@H]2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)cc1COc1ccc(F)cc1 102926294 SWSGAPDDBOSBKH-MUUNZHRXSA-N 472.560 7.285 0 40 JKAB C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3C3CCCCC3)cc21 103293940 YDJDPBDRQMTZPK-HNNXBMFYSA-N 466.632 5.466 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccccc1 108053803 IVNXAIQQVYUVBN-UHFFFAOYSA-N 455.352 5.477 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 222544598 PMRXHEMFTNKGGT-OAQYLSRUSA-N 451.007 5.044 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)(C)C 222555832 MKCKXEHHDTYKAV-RDPSFJRHSA-N 468.638 5.094 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2cccc(Cl)c2)cc1 222845455 RVBICXDPOMKJNJ-UHFFFAOYSA-N 495.000 5.014 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)ccc1Cl 223111247 BFILXPZZUIZEAS-DNQXCXABSA-N 451.039 6.139 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 223182739 NBPPNDTYZDXJTF-JOCHJYFZSA-N 479.061 5.743 0 40 JKAB COc1ccc(CN(C(C)=O)[C@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2Cl)cc1 223259341 JHKMQEVSDYIEBL-RUZDIDTESA-N 485.411 5.278 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 223305378 NZJWTCFCIXAVBP-CUNXSJBXSA-N 477.048 5.827 0 40 JKAB O=C(NCc1ccccn1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223318327 XEKGOJZAODJIKH-MUUNZHRXSA-N 499.998 5.200 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 223372730 LGWHEKYBRNWDRM-IBGZPJMESA-N 485.455 6.413 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223748966 AXSSCJZWACYVRI-DEOSSOPVSA-N 475.098 5.914 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223807981 PMFSQQGNTIJBLY-IBGZPJMESA-N 459.055 5.358 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C(C)(C)C 223930155 GUXMUKPRYCVDAE-GOSISDBHSA-N 489.454 5.069 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 224124062 RLKRZCAKLQPGFI-GOSISDBHSA-N 491.495 5.323 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 224196129 ZXZCASHOKQGECM-RUZDIDTESA-N 464.650 5.538 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224224690 OKRBLBXQNIQDEN-AREMUKBSSA-N 460.593 5.231 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 224346391 AVWJENPZWORCFU-ZEQRLZLVSA-N 460.006 5.660 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 224349148 XCMKFYCOQSJGKN-LOSJGSFVSA-N 494.447 7.388 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1Cc1ccccc1 224397574 KBTAHUFWPSVNRR-FTJBHMTQSA-N 456.590 5.864 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 224409384 AZRGJJOYTORRKQ-HSZRJFAPSA-N 493.500 6.093 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)c1 224546262 LDJFSUGNUXKCOG-DNQXCXABSA-N 471.538 5.226 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)NCC(C)C)cc1 224839506 BGANHCMSCTYUQE-DEOSSOPVSA-N 477.476 6.068 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 224976938 BRAGXSMLXITHBV-ZDUSSCGKSA-N 459.776 5.272 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC2CCCCC2)cc1OCC 225029189 PPPNGSLJPJHFPR-SANMLTNESA-N 494.676 5.673 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)ccc1NC(=O)C(C)(C)C 225093298 DPVATTHMHOCGEO-PKTZIBPZSA-N 477.634 5.197 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 225099109 SLFYAJMUZHRKQE-DEOSSOPVSA-N 457.014 5.284 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 225165632 OTZOOJQGVWDKTI-GOSISDBHSA-N 481.489 6.199 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 225248537 GPOQJZIYUGGNPD-HZPDHXFCSA-N 453.435 5.418 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 225304390 LUDWWOMHUQCNCG-QZTJIDSGSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225383887 FKJQHDIMEKXATB-IRXDYDNUSA-N 497.488 5.567 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 225393131 ZYGRJURSOIRZKC-MHZLTWQESA-N 493.047 5.448 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225488179 UWURJAMBSUQYND-XXBNENTESA-N 461.071 5.934 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC(=O)Nc3ccccc3)o2)cc1 225514750 IYMTZKUKJSOAKZ-RRPNLBNLSA-N 498.608 5.352 0 40 JKAB Cc1ccc([C@H](NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c2ccccc2)cc1 225593185 YASVYIFEBYIEGN-AREMUKBSSA-N 485.049 5.409 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)c1 225638792 WIVFUXONFCCMQR-WUFINQPMSA-N 495.652 5.490 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1 225664028 PBMMRLJTHCJJAT-CLJLJLNGSA-N 489.645 5.008 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225933754 BSKVAQXYECDNHR-HDICACEKSA-N 473.090 5.089 0 40 JKAB Cc1nc2ccccn2c1-c1nnc2sc(-c3ccc(OCc4ccccc4Cl)cc3)nn12 227143157 GGEDDCSDJPIKRF-UHFFFAOYSA-N 472.961 5.708 0 40 JKAB COc1ccc(-c2cc(C(=O)N(CC(=O)O)Cc3ccccc3Cl)c3ccccc3n2)cc1 257278703 ODHMSJQUDVULMP-UHFFFAOYSA-N 460.917 5.291 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(Cl)c2)cc1Cl 408554406 DUCKJAGHLVCTSB-UHFFFAOYSA-N 484.210 7.238 0 40 JKAB Clc1cc(NCc2c(OCc3ccccc3)ccc3ccccc23)ccc1Br 408558565 UWQHYQLCZCASGE-UHFFFAOYSA-N 452.779 7.447 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(CC)cccc2CC)cc1NC(=O)c1ccc(Cl)cc1 408558737 SRSNQUSMDGXNCE-UHFFFAOYSA-N 487.021 5.917 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)N1CCCCC1 408588391 FXCWVLVYPFBHGW-UHFFFAOYSA-N 451.548 5.298 0 40 JKAB CCOc1ccccc1N(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(OC)cc1 408628124 UOIAPPIVYWOICO-UHFFFAOYSA-N 466.386 5.796 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C(=O)N1CCCCC1 408636345 OPYATNABCOLORS-UHFFFAOYSA-N 450.560 5.214 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(C)c(C)c4)CC3=O)cc2)c1 408638560 RWHXQASWKOKUIZ-DEOSSOPVSA-N 499.607 6.307 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C2)cc1 408639488 XWFMSTAJHGXHMZ-GMAHTHKFSA-N 499.607 6.252 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(C(=O)N4CCCCCC4)cc3)c2c1 408684863 POBNJSMZRISCSW-UHFFFAOYSA-N 498.026 7.132 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)c1 408697683 KZUKOZVROMRYMS-UHFFFAOYSA-N 480.351 5.898 0 40 JKAB O=C(Nc1ccccc1Cl)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1 408698010 KYPFUWNAQBATLX-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(C)c(Cl)c3)n2)cc1Cl 408698586 OGJQKIJMKBRJSP-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nn2-c2ccc(F)cc2)cc1 408699322 WGCFINNKVATJFT-UHFFFAOYSA-N 491.522 6.089 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccccc3Cl)nc2-c2cccc(Cl)c2)cc1 408699672 VOWPISRDVJDEKP-UHFFFAOYSA-N 453.329 5.892 0 40 JKAB Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 408935985 JJODUPWISJRFCE-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccccc1Cl 409076793 CHEFEBZKOZDBKK-STZFKDTASA-N 471.022 5.660 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)ccc2C)cc1 409106187 MLISSBMSNFMXFD-UHFFFAOYSA-N 477.033 6.113 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409125723 DZJPWZUDJKGSNL-HSZRJFAPSA-N 479.650 5.081 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)cc1C 409133179 MVOYXNDASZEALR-UHFFFAOYSA-N 470.594 5.804 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Cl 409230700 FQWKQJFIXWLIMB-BUESGFEBSA-N 462.930 5.331 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)cc1 409380896 JQWKYZKVPDZDIC-UHFFFAOYSA-N 488.565 5.565 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccccc2O)c(C)c1 409412706 ZIQCADJDBFMIRA-UHFFFAOYSA-N 479.005 5.949 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)n(C)n2)cc1 643551621 AXEMJKWNGLLWDB-UHFFFAOYSA-N 481.474 6.222 0 40 JKAB c1ccc(Nc2ccc3c(c2)Cc2cccc(c2)CN(Cc2cccnc2)CCOCCO3)nc1 643565707 ICEXQYWZMKYTDH-UHFFFAOYSA-N 466.585 5.222 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cc4ccccc4[nH]3)CC2)C1 643589276 SJLYDNCMUJADLG-UHFFFAOYSA-N 487.688 6.154 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)N(c1ccccc1)c1ccccc1 853638 CEKPEYRYTZXVGQ-UHFFFAOYSA-N 466.360 5.956 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc3ccccc23)cc1 885175 YJABPVBBYLBDHF-UHFFFAOYSA-N 458.583 5.020 0 40 JKAB CCc1ccc2nc(-c3cccc(C)c3)nc(SCC(=O)Nc3ccc(OC)cc3OC)c2c1 922177 HAJLCVWDVUORKM-UHFFFAOYSA-N 473.598 5.916 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2cccc(Cl)c2)cc1 925449 RQWHFJHBIBXSOU-UHFFFAOYSA-N 463.994 5.572 0 40 JKAB Cc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1C 925588 QHEHCFXMNHBQTB-UHFFFAOYSA-N 489.641 5.229 0 40 JKAB CCOc1ccc(-c2cc(C)n3nc(C(=O)N(Cc4ccccc4)Cc4ccccc4)cc3n2)cc1 1517066 FMEPABVNVNFMMK-UHFFFAOYSA-N 476.580 5.946 0 40 JKAB O=C(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)[C@H]1CCCN1C(=O)OCc1ccccc1 1709616 RFSUKZRGDWYDSW-LLVKDONJSA-N 497.589 6.660 0 40 JKAB CCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 1770184 IGOIMNXVDCCHHZ-HNNXBMFYSA-N 464.436 5.941 0 40 JKAB CCc1ccc2nc(-c3ccc(-c4ccc(Br)c(Cl)c4)o3)cc(C(=O)O)c2c1 1886971 QGZOHXZFNPZJHS-UHFFFAOYSA-N 456.723 6.838 0 40 JKAB C=Cc1ccc(COc2ccc3c(=O)c(Oc4ccc(C(=O)OCC)cc4)c(C)oc3c2)cc1 2098018 AUXNGKMAKZYHJY-UHFFFAOYSA-N 456.494 6.292 0 40 JKAB biogenic CCc1ccc(-c2c(C)sc(NC(=O)COc3ccc(Br)cc3)c2C(=O)OC)cc1 2107920 AAULRBJIOSSSTJ-UHFFFAOYSA-N 488.403 5.853 0 40 JKAB CCSc1c(-c2ccccc2)nc2c(Br)cc(Br)cc2c1C(=O)O 2138472 DYDSTZZKSQRTCO-UHFFFAOYSA-N 467.182 6.237 0 40 JKAB O=c1cc(-c2ccccc2Br)oc2c(=O)c(Br)cc(Br)cc12 2182693 GCEGIZUEDVGCHE-UHFFFAOYSA-N 486.941 5.108 0 40 JKAB Cc1sc2nc(SCC(=O)c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C 2219407 XUUBPIMQTKZFLI-UHFFFAOYSA-N 493.412 6.485 0 40 JKAB CCc1nc(SCC(=O)Nc2cccc3ccccc23)c2c3c(sc2n1)COC(C)(C)C3 2226923 IIVSLKWGECXGJE-UHFFFAOYSA-N 463.628 5.989 0 40 JKAB CCn1c(NC(=O)c2ccc(Cl)cc2Cl)c(-c2ccccc2Cl)c(=O)c2ccccc21 2323549 WPAYITUGHFZGDO-UHFFFAOYSA-N 471.771 6.901 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC(C)C)nc(N4CCC(Cc5ccccc5)CC4)c23)CO1 2405855 CGGFWVIKGCGUCA-MHZLTWQESA-N 481.731 6.892 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1cnc2ccccc2c1N1CCN(c2ccc(F)cc2)CC1 2713676 HPYSONHXEPJTIW-UHFFFAOYSA-N 481.980 5.187 0 40 JKAB Cc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)C[C@@H]2C)cc1 2714459 CFCAXJZMKBYLKK-QFIPXVFZSA-N 494.042 6.764 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1c(Cl)cccc1Cl 2742651 BZHDTFVKRZTJFL-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1 3217929 DXFAJLTYSHJCGR-UHFFFAOYSA-N 481.596 5.961 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3245064 WFGDDTAAXUWKGB-UHFFFAOYSA-N 498.966 5.794 0 40 JKAB CN(C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1ccccc1 3253351 BRRSYGCGTSLTKV-UHFFFAOYSA-N 475.342 5.484 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1cc(C)ccc1C 3259535 CTVHDSAELACUQO-UHFFFAOYSA-N 469.661 5.548 0 40 JKAB Cc1nn(-c2nc3ccccc3s2)c2nc(-c3ccccc3)c(-c3nc4ccccc4s3)cc12 3267960 OWRPPAUUGWNICW-UHFFFAOYSA-N 475.602 7.282 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3cc(Br)ccc3Cl)n2)c1 3284161 YYHRNUNGAWSGLG-UHFFFAOYSA-N 453.745 5.496 0 40 JKAB CCc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(Cl)c3)n2-c2cc(C)ccc2C)cc1 3294779 AWMRAKHABZGATE-LJQANCHMSA-N 491.060 6.886 0 40 JKAB CCOc1ccc2nc(NC(=O)c3oc4ccccc4c3CSC3CCCCC3)sc2c1 3297680 UGNIVYYPPGYBOV-UHFFFAOYSA-N 466.628 7.259 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 3406422 RRMWYPMGOQPOFQ-INIZCTEOSA-N 458.385 6.634 0 40 JKAB O=C(c1ccc(Br)cc1)c1oc2ccccc2c1NC(=O)[C@H]1COc2ccccc2O1 3655336 YCXWHEIUDLVBSG-HXUWFJFHSA-N 478.298 5.205 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)c3)nn12 4125350 GKAKGJOKMTVGEF-UHFFFAOYSA-N 491.429 5.157 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 8591112 UPBPYYDRTHQZNY-UHFFFAOYSA-N 484.781 6.442 0 40 JKAB Cc1cc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)ccc1Cl 8755484 MUYCRYYWTOQKTQ-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)N(C(=S)Nc1ccccc1)CC2 8764937 ASZKNBKZTSDJAH-VWLOTQADSA-N 494.613 5.074 0 40 JKAB biogenic CCOc1ccccc1N1C(=O)N2C[C@@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789247 DBBILKSAEHCDTR-WRONEBCDSA-N 481.552 5.405 0 40 JKAB biogenic Cc1c(S(=O)(=O)CCNC(=O)Nc2ccc(Cl)cc2)c2ccccc2n1Cc1ccccc1 8808529 QCJONLATKNLHBP-UHFFFAOYSA-N 482.005 5.247 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cccc5c(Cl)cccc45)cc3)nc2c1 8831952 JVNXGWFVRBIHQA-KRWDZBQOSA-N 454.957 8.067 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 8832484 PHLWGGLFNNKLHA-UHFFFAOYSA-N 454.357 5.208 0 40 JKAB COc1cccc2c1O[C@H](c1ccc3noc(-c4ccccc4)c3c1)N1N=C(c3ccc(C)cc3)C[C@@H]21 8834434 JZEOTAQBQVGJTH-JTSJOTPCSA-N 487.559 7.054 0 40 JKAB CC(C)N(C(=O)Cn1c(COc2ccc(C(C)(C)C)cc2)nc2ccccc21)c1ccccc1 8860254 LQAJMXDPNKPMPL-UHFFFAOYSA-N 455.602 6.354 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl 8894507 UIFFSLNBJFUOPU-UHFFFAOYSA-N 498.439 6.286 0 40 JKAB COc1c(C(=O)Nc2cccc(-c3nn4c(C)nnc4s3)c2)cc2ccccc2c1Br 8901271 YFGWCIHPJRJWCH-UHFFFAOYSA-N 494.374 5.338 0 40 JKAB COP(=O)(OC)c1nc(-c2ccc(C(C)(C)C)cc2)oc1NCc1ccc2c(c1)OCO2 8915141 WREWXBVTDJQFMM-UHFFFAOYSA-N 458.451 5.091 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(CC)C4)N2)ccc1OC(=O)c1ccccc1 8927661 GEIROIAFWSNOND-HSZRJFAPSA-N 477.586 5.173 0 40 JKAB CCOc1cccc2cc(C(=O)Nc3ccc(Br)cc3C(=O)c3ccccc3)oc12 8960767 CJULMHXOSVTSMX-UHFFFAOYSA-N 464.315 6.077 0 40 JKAB CN1c2ccccc2[C@]2(C)CCCC3=Cc4cc(Br)cc(Br)c4O[C@]312 9082932 YOCLJBQFSJNPDF-SFTDATJTSA-N 461.197 6.275 0 40 JKAB C[C@H](c1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1-c1ccc(Cl)cc1)N(C)C 9103179 KSGGSWKLKIXWAM-LJQANCHMSA-N 498.096 5.117 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@H](C)C3)cc21 9118991 RXLKLWDFOXOFFO-OALUTQOASA-N 470.610 5.256 0 40 JKAB CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCCO3)c(O)cc1OCc1ccc(OC)cc1 9130707 BVVJBNCKYQCLOM-UHFFFAOYSA-N 458.514 5.371 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@H](c1ccccc1)N2 9215638 XEQIDEDCLMMJGU-NQOXEKHISA-N 485.975 5.738 0 40 JKAB COc1ccc(-c2nnc(SCc3nc(-c4ccc(C(C)C)cc4)no3)n2C[C@@H]2CCCO2)cc1 9256312 KIZKWIIZBUPBRF-QFIPXVFZSA-N 491.617 5.598 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nnc2-c2ccccc2)cc1 9307516 PWWFKLLPUZUXKV-UHFFFAOYSA-N 479.403 5.736 0 40 JKAB COc1ccc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(Br)cc2)cc1 9348805 PPRCEXLNPZCERC-UHFFFAOYSA-N 484.733 6.137 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1 9354859 MQTLYRIPLSBFOX-HSZRJFAPSA-N 484.581 5.452 0 40 JKAB CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1 9354866 MMXQUYJEHAURSM-XYGWBWBKSA-N 478.577 5.097 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCc2ccccc2)c1 9355589 IZKSGVAFJOEGJX-SSEXGKCCSA-N 458.561 6.631 0 40 JKAB Cc1nn([C@H]2CCOC(C)(C)C2)c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)SCC(O)=N2 9432032 VXDFNOMMMZPKJY-SQJMNOBHSA-N 477.630 6.325 0 40 JKAB C[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cc1Cl 9470309 ILECBBNMGRUKIC-OAHLLOKOSA-N 476.433 5.289 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1oc2ccccc2c1NC(=O)c1cc2ccccc2oc1=O 9518384 UDRHQPMAEBTIMO-UHFFFAOYSA-N 476.847 5.836 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc3oc4ccccc4c3c2)n2c(nc3ccccc32)N1 9526049 IRAPWQGQIYWINF-MUUNZHRXSA-N 470.532 6.863 0 40 JKAB C[C@H](CCc1ccco1)NC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 9547314 VYQYDFOOYULOBM-MRXNPFEDSA-N 451.906 5.223 0 40 JKAB CCc1ccc(CNc2nc(NCc3ccc(CC)cc3)n(C(=O)c3ccc(OC)c(OC)c3)n2)cc1 9847133 VRYZKXVXEBTIOF-UHFFFAOYSA-N 499.615 5.333 0 40 JKAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cc(-c3ccc(O)cc3)nc3ccccc23)CC1 9911961 HFRUUTKRWCXEER-UHFFFAOYSA-N 451.526 5.098 0 40 JKAB Cc1sc2nc(C)n(N(C(=O)c3ccccc3Cl)C(=O)c3ccccc3Cl)c(=O)c2c1C 9943222 ARZQYVBMMZNSSJ-UHFFFAOYSA-N 486.380 5.309 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cccc(OC)c4)cc3)nc2c1 10119721 XKQDHLNSSRCHTR-UHFFFAOYSA-N 451.320 6.081 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Cl)c(C(F)(F)F)c2)s1)[C@@H]1COc2ccccc2C1 11689961 OGMYYENGYKGUCK-AWEZNQCLSA-N 452.885 5.596 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccc(Cl)c(Cl)c1 12034009 UXHUHINBYIQWHC-UHFFFAOYSA-N 479.360 5.526 0 40 JKAB CC[C@@H](C)CCCNc1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)s1 12312301 BLRCTSRFBFPAHB-GOSISDBHSA-N 454.665 5.774 0 40 JKAB Cc1cccc(NC(=O)CNc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)c1C 12349942 QAVISECGJMLFIZ-UHFFFAOYSA-N 475.503 5.304 0 40 JKAB COc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1OC 12492114 WGHLMGDJPFHWOL-FQEVSTJZSA-N 484.540 5.159 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 12528987 RCKVPQHFHSJNPU-LRXVAGHRSA-N 468.066 6.534 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1NC(=O)Nc1ccccc1 12541744 MNARXWAKBRNWEN-UHFFFAOYSA-N 490.379 5.293 0 40 JKAB Cc1oc2cc(OCC(=O)N3CCc4ccccc43)ccc2c(=O)c1-c1c(F)cccc1Cl 12550194 ZCVRAMQVVYFJTL-UHFFFAOYSA-N 463.892 5.529 0 40 JKAB FC(F)Oc1ccc(Cl)c(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c1 12562748 NTKDELOJVUCLPU-UHFFFAOYSA-N 470.953 7.750 0 40 JKAB C[C@H](Sc1nn(-c2ccccc2)c(=S)s1)C(=O)Nc1ccc(Br)cc1 12569375 ZLGNMPBIZLIPOJ-NSHDSACASA-N 452.424 5.545 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)n3C3CCCC3)[C@@H](c3ccco3)C2)cc1 12579274 GADSTNZDAVDQDO-HSZRJFAPSA-N 478.618 5.687 0 40 JKAB Cc1ccc(Cl)c(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)c1Cl 12591803 STPUCLHFUSUMCB-ZDUSSCGKSA-N 482.412 5.375 0 40 JKAB Cc1c(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)sc2nc3n(c(=O)c12)CCC3 12632037 OINJCOXRAFGKRA-UHFFFAOYSA-N 459.615 5.433 0 40 JKAB CCOc1cc(-c2ccc(OC)cc2)c/c(=N\c2ccc(OC)cc2OC)c2c(C)oc(C)c12 12658921 HFUBIKJSIRDTJO-RMLRFSFXSA-N 459.542 6.374 0 40 JKAB biogenic COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(C(C)C)cc3)n2C[C@@H]2CCCO2)cc1 12763446 VPUHMYBHRLLZDJ-MBSDFSHPSA-N 480.634 5.375 0 40 JKAB CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1 12770267 UFOKOHSIASTWPS-SANMLTNESA-N 498.689 5.083 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N(CC(F)(F)F)[C@@H](C)C2CC2)n1Cc1ccccc1 12790544 QQBOZXIQCCAPCH-HNNXBMFYSA-N 478.540 5.176 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 12794980 BNHSOEKZHGGXKJ-FRFYRWIFSA-N 498.656 5.338 0 40 JKAB C[C@@H](c1nc2scc(-c3cccs3)c2c(=O)[nH]1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 12975766 RLBGRMXCQXOPBR-ZDUSSCGKSA-N 491.564 5.010 0 40 JKAB O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)c1ccco1)c1ccc(C2CCCCC2)cc1 13025637 NJDGLTSBTZEPQW-SANMLTNESA-N 476.642 6.836 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)COc2ccc(C3SCCCS3)cc2)c(Cl)c1 13028938 CSUMSEVGOYXERI-UHFFFAOYSA-N 466.024 5.386 0 40 JKAB Cc1ccc(NC(=O)CN(C)[C@H](C)C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1 13038984 GODLZKPGIKRJKP-LJQANCHMSA-N 472.614 5.093 0 40 JKAB O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1ccccc1C(=O)c1ccccc1 13097449 MQCUWGBYCLGMDE-UHFFFAOYSA-N 463.704 5.068 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N[C@H](C)c2ccc(Br)cc2)o1 13114964 YUAWJJRRZKJCDK-OLZOCXBDSA-N 480.359 5.081 0 40 JKAB O=C(CNC(=O)c1ccc2ccccc2c1)O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 13134381 HMHZTDQVROKZEJ-MUUNZHRXSA-N 462.505 5.218 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1 13164875 ZKMKLBWBQZOFLE-HSZRJFAPSA-N 485.613 5.260 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500224 UCKUNEJNJUMNIU-DEOSSOPVSA-N 493.055 5.631 0 40 JKAB CC(C)(C)c1csc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)n1 13502580 BBXVXMLRMPUZKE-UHFFFAOYSA-N 498.703 5.580 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c(C)c1 13647186 NBOKBGKUJKIXNF-UHFFFAOYSA-N 494.613 5.007 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)Oc3ccccc32)cc1 13673068 WEWCKPWNTHZBJW-FNZWTVRRSA-N 492.641 5.126 0 40 JKAB COc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)cc1 13739502 HKFTXDIIGVZBSW-HXUWFJFHSA-N 461.461 6.039 0 40 JKAB OCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 13785651 PIGCVYVKHMANTH-VWNXMTODSA-N 465.347 5.063 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccc(C)c(C)c4)c(C)c3-c3ccc(C)c(C)c3)n2)cc1 13960685 DATQHCFGYLCCAB-UHFFFAOYSA-N 479.649 7.881 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4ccc5ccccc5c4)cc3)nc2c1 14273976 HDGWWOGPYSMIDH-UHFFFAOYSA-N 479.605 6.576 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)cc3)cc2)cc1Cl 14398301 GLPPGBYMGWGDDD-UHFFFAOYSA-N 484.021 5.692 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 14400246 GOBYVHYBDMBUHU-CYBMUJFWSA-N 499.803 5.854 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414757 VBYZNVZUMSTEIW-UHFFFAOYSA-N 497.488 5.558 0 40 JKAB CCOc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c(Br)cc1OC 15016741 BYXDJMPFFQAAAM-MBSDFSHPSA-N 485.403 6.160 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)c3ncc(Cl)c(Cl)c3Cl)ccc21 15088860 GORSQHJKHAZNOU-GFCCVEGCSA-N 490.774 6.354 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)cc1 15669806 DHUAUPCIAQJQNW-QGZVFWFLSA-N 493.519 6.224 0 40 JKAB Cc1cnc(NC(=O)c2nc(SCc3ccccc3F)ncc2Sc2ccccc2)s1 15860689 ANEAVPVCNRMPRI-UHFFFAOYSA-N 468.604 6.076 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 15913831 GCWSIEWPDQOEKD-UHFFFAOYSA-N 478.061 6.657 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2CCC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)cc1 16001113 IIKMSXIVBSFIFU-JYFHCDHNSA-N 489.641 5.662 0 40 JKAB CC(C)[C@H](C)NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 16050460 CMVNEWWWMOYTFF-IBGZPJMESA-N 450.652 5.780 0 40 JKAB Cc1ccc(NC(=O)Cn2nc(CNc3cccc(Cl)c3)n(-c3ccccc3)c2=S)cc1 16769417 XCPPXFITICVKME-UHFFFAOYSA-N 463.994 5.616 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)c3nc4scc(-c5ccco5)c4c(=O)[nH]3)o2)cc1 18257029 NINRYIMMUUNMNC-NSHDSACASA-N 452.517 5.157 0 40 JKAB O=C(C[C@@H]1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 19962070 IQGGXIHAHHOARO-JOCHJYFZSA-N 482.506 5.862 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)N1c1ccc(F)cc1 20574063 QQOIMZKXRGEDAG-QHCPKHFHSA-N 472.463 5.324 0 40 JKAB CCOc1ccc([C@@H](CNC(=O)c2oc3cc(C)cc(C)c3c2C)c2c[nH]c3ccccc23)cc1OC 20899489 XMIUCTBCKLEALH-HSZRJFAPSA-N 496.607 6.809 0 40 JKAB Cc1ccc2c(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cccc2n1 21595447 LTGGLZDZEORVDY-UHFFFAOYSA-N 456.354 6.237 0 40 JKAB c1ccc(COc2ccc3ccccc3c2CNCCCSc2nnnn2-c2ccccc2)cc1 22108822 OGLPNVHIBKYYSP-UHFFFAOYSA-N 481.625 5.667 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 22278338 CDPGWHZWQABTCU-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC(=O)N(c1nc(CN2CCC(c3nc4ccccc4s3)CC2)cs1)c1c(C)cc(C)cc1C 24978403 UQPGZCKSIYENDK-UHFFFAOYSA-N 490.698 6.742 0 40 JKAB Cc1ccc([C@@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCCC2)cc1 27662665 ROERNQNVMSZBOL-OAQYLSRUSA-N 455.396 5.769 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209135 DJOFBWCDRLVLKW-UHFFFAOYSA-N 484.574 5.435 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](CC(C)C)c3ccccc3)ccc2C)cc1 30859704 JIHBSHQVKHGBFW-XMMPIXPASA-N 450.604 5.621 0 40 JKAB O=C1CCCN1CCSc1nc2sc3c(c2c(=O)n1-c1cccc(C(F)(F)F)c1)CCCC3 32915332 WZZPZMSPXQMDBN-UHFFFAOYSA-N 493.576 5.059 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccccc1Cl 33371111 YQWUDTCRPAXKAL-UHFFFAOYSA-N 465.764 6.285 0 40 JKAB CCCCc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)S2)cc1 35043069 VLUDXEWUSQTHSP-HMAPJEAMSA-N 481.961 6.933 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(c(-c3ccc(OC)cc3)nc3c(-c4ccc(Cl)cc4)cnn23)C1 35324702 SSSVJYMEKZSSMN-FQEVSTJZSA-N 460.021 7.266 0 40 JKAB COC(=O)C(NC(=O)c1ccc(C)cc1)=C(Sc1ccc(C)cc1)Sc1ccc(C)cc1 35681766 GSWCBDBJDQTPAC-UHFFFAOYSA-N 463.624 6.268 0 40 JKAB O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(COc2ccc(OC(F)(F)F)cc2)o1 40266900 OOMJOYKYGRVWPZ-UHFFFAOYSA-N 495.497 6.709 0 40 JKAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 44847707 UGROTMJBISYYIN-UHFFFAOYSA-N 479.602 5.250 0 40 JKAB CC(C)(C)NC(=O)c1ccc(NC(=O)[C@H]2CCC(=O)N(Cc3ccccc3)[C@@H]2c2ccccc2)cc1 48236362 LIVJFJNBIFHTRX-AHKZPQOWSA-N 483.612 5.334 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641514 XKURWBNZRMOKAV-NDEPHWFRSA-N 492.627 5.333 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)NCCOc1ccccc1 59474778 PADUMJDZVDQSMT-UHFFFAOYSA-N 498.029 5.489 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)C[C@H]1c1ccc2nccnc2c1 62602283 GVVGTMAEDLASAS-SANMLTNESA-N 487.563 5.534 0 40 JKAB CCc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 64557945 JRMBHXZROMPSEQ-OAQYLSRUSA-N 453.947 5.234 0 40 JKAB CSc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)c1 64985591 UKOIHBUGSFHZAF-XMMPIXPASA-N 496.654 5.301 0 40 JKAB Oc1cc(-c2cccc(Cl)c2)nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1 65330952 BTOPAJQIYYFFBQ-UHFFFAOYSA-N 464.856 5.864 0 40 JKAB O=c1c2sccc2nc(SCc2cccc(C(F)(F)F)c2)n1CCc1ccc(Cl)cc1 71327667 JFGLPPWMEIMLKE-UHFFFAOYSA-N 480.964 6.665 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1OC 72332619 FUGFVHQNXFUYEK-FDDCHVKYSA-N 485.403 6.160 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3cccc(Br)c3)C2)cc1 89632062 YCTMCWQSSDHHOQ-HSZRJFAPSA-N 469.404 5.606 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCc2ccc(C)cc2)cc1Cl 89633259 MKKHTDPHCDDDEL-MOSHPQCFSA-N 455.004 6.396 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccc(OCC)cc3)CC2)N=C1c1ccc(OC)cc1 96399237 VUZGAQCLRVLWJT-UHFFFAOYSA-N 480.634 5.463 0 40 JKAB CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101130153 DIDRDADLVCXBRP-NXCFDTQHSA-N 490.531 5.064 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)[C@H]1C[C@H]2CC[C@H]1C2 102210154 UDCXVGGRDIVKGJ-OEEHMVQOSA-N 480.722 6.391 0 40 JKAB Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccc3c(c1)OCO3)O2 107565472 PUKFFHDKQXVJAY-HOFKKMOUSA-N 489.358 7.118 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)cc1 108897377 UHGZHSKRQHZBMN-JCYRRQQNSA-N 470.635 5.077 0 40 JKAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccccc3)[C@@]21C 118915910 VUCXSJQWKDYYHQ-FDQGBCDJSA-N 494.672 6.551 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118934430 NAQXZSNPIRYIMN-NWKZBHTNSA-N 468.659 7.586 0 40 JKAB O=C1N[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 169691875 LCFQAVXMORLZAL-WFXMLNOXSA-N 499.272 5.357 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O 205729803 XTBBZBPWBAQCIM-OEAKJJBVSA-N 461.539 5.407 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CCSc3ccc(Cl)cc3)c2)cc1 216304267 XJRVWDCXEHCRBE-UHFFFAOYSA-N 452.019 6.989 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222542651 HFIRLBSDXPQKEO-SSEXGKCCSA-N 484.684 5.902 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 222790016 DCDDCQOQVNKLIG-AREMUKBSSA-N 481.011 5.434 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccc(Cl)cc1 223036330 PRCUYGREOLCZBY-OAHLLOKOSA-N 483.859 5.138 0 40 JKAB CC[C@@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223074751 VPDSYVWUFLNVAI-JOCHJYFZSA-N 497.488 5.686 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 223364822 XEMLLRTUVGQCEN-FCHUYYIVSA-N 479.945 5.459 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCC3)c2C)cc1 223417975 XLKZFDAPVAHBCM-IZZNHLLZSA-N 460.647 5.796 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 223435912 GKRDMFKLESMWJH-LOSJGSFVSA-N 473.623 6.007 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1C 223440733 HFTNUZXBPPUXMV-WTYVLRPYSA-N 493.072 6.530 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)c(C)c1 223688746 WMAUNAOXYJJFQM-QHCPKHFHSA-N 489.454 5.168 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 223941566 CIFDBCXLSWEOOC-QFIPXVFZSA-N 499.479 6.089 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224009313 SVMKFRZRKMIYBW-LOSJGSFVSA-N 487.606 6.040 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c2ccccc2O1 224194145 SSTCILOIXKWHSY-HHHXNRCGSA-N 454.614 6.057 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224224820 OJPRSGQBSKMDJB-AREMUKBSSA-N 477.048 5.746 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224486447 XAFNALQPXJBLIG-SFHVURJKSA-N 481.489 5.459 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1ccccc1C(C)(C)C 224516408 NKPWLMATPFPLJG-UHFFFAOYSA-N 498.019 6.885 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224552161 HYWMMEMVSGTHNH-HHHXNRCGSA-N 478.677 5.792 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccc2ccccc2c1 224644450 PIMATBDBMFXYDK-UHFFFAOYSA-N 479.620 6.912 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(C)s3)cc2)cc1 224726894 KEWFBUSRKURQJO-LOSJGSFVSA-N 473.623 6.430 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccn(C)c3)cc2)cc1 224756485 JDGYIZFPAUSEPS-RPBOFIJWSA-N 456.571 5.398 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1cccc(Cl)c1Cl 224901126 TWVVSBNMHTZDEK-UHFFFAOYSA-N 491.396 6.078 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224935000 ZZDAJZOOIFDJMB-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 224947792 IYWGKXHCELLLEA-KRWDZBQOSA-N 467.462 5.728 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224962428 RZSOLJDZMQUVLV-NDEPHWFRSA-N 488.603 5.212 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 225176493 KWRBXXAFSAVGDD-BWAHOGKJSA-N 453.567 5.452 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 225204323 KBUPTUPOAYIZJI-PMACEKPBSA-N 451.010 5.758 0 40 JKAB CCOc1ccc(Nc2cc(C)nc(NC(=S)N[C@@H](CC(=O)O)c3ccc(SC)cc3)n2)cc1 225226857 ABQSXUWVEVFKPZ-FQEVSTJZSA-N 497.646 5.152 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)cc1 225483990 DJSBXCHBBSVONE-MHZLTWQESA-N 460.593 5.233 0 40 JKAB CCCCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2ccccc2c1=O 225533753 QPVMRECXMVNEQN-UHFFFAOYSA-N 471.380 5.301 0 40 JKAB COc1ccccc1Cn1c(SCc2cccc(Cl)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 225544309 BJMOMOAVYNXTEZ-UHFFFAOYSA-N 488.012 6.394 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225578980 RVSBYWIITMCBCK-UHFFFAOYSA-N 481.055 6.798 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)c1 225652312 KWOHVEOIGLWLJP-RRPNLBNLSA-N 499.615 5.321 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(F)c1 225691573 OVOYDIYIGWEXJH-KAYWLYCHSA-N 499.615 5.321 0 40 JKAB Cc1cc(OC[C@]2(O)CCCN(Cc3ccc(OCC4(O)CCCCC4)cc3)C2)cc(C)c1Cl 257261916 LJHYTXQNUGRVEP-NDEPHWFRSA-N 488.068 5.437 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3)C(=O)COc3c(F)cccc3C(=O)O)c(O)nc2c1 257277559 NYKPLXKADLGOOQ-UHFFFAOYSA-N 488.515 5.002 0 40 JKAB COc1cccc(-c2cc(-c3cc(C(C)C)ccc3OCC(=O)O)nn2CC(C)C)c1OC 257323456 WKFNSLLFQPQJIX-UHFFFAOYSA-N 452.551 5.477 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)n2C)c(C)c1 408597112 WCWFUIXUPFICJA-UHFFFAOYSA-N 489.439 5.121 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccc(Cl)cc1 408612733 YOCCHVXAUXWYMP-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB COc1cc(C(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc(I)c1OC 408618916 IHMICJAFOCDVJB-UHFFFAOYSA-N 489.309 5.661 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c3)C(=O)[C@@H]2C1 408680325 HOUIBVPQNIKPDD-IAGOWNOFSA-N 462.855 5.457 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(NC(=O)c4ccccc4)cc3)c2c1 408689981 ZZCSFYHVKMWLRM-UHFFFAOYSA-N 491.978 7.368 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(Br)cc2)cc1 408697764 JFZPWAGSXSFUII-UHFFFAOYSA-N 497.780 5.920 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2cccc(Cl)c2)cc1Cl 408698775 PLIQCGLOSKHHOR-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1 408700027 YOXYIWPBECRONF-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CS(=O)(=O)N(CCCC(=O)NC(c1ccccc1)c1ccccc1)c1cc(Cl)ccc1Cl 408706315 ZWNNQKGDPRGFEM-UHFFFAOYSA-N 491.440 5.445 0 40 JKAB COc1cc(-c2nc(O)c3c(C)c(C)sc3n2)c(Br)cc1OCc1ccccc1 408735851 YNKGSUCPPIMJOJ-UHFFFAOYSA-N 471.376 6.031 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(OCC(C)C)c3ccccc23)S1 408808923 GMAIHOUNWUVKBH-UHFFFAOYSA-N 451.999 6.599 0 40 JKAB Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(/C=C/c3ccccc3)OC2=O)c1 408838926 KISUFLIPIWNAQI-BKAUEOKISA-N 488.337 5.986 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2c(Cl)cccc2Cl)cc1 409007426 WKFJSVKISDKNTB-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)cc1 409017479 RRQSEGJRGINJPP-UHFFFAOYSA-N 452.363 5.291 0 40 JKAB CCOc1cc(CNc2ccccc2C)cc(I)c1OCc1cccc(F)c1 409115475 MOKDKFPRCWPWEJ-UHFFFAOYSA-N 491.344 6.329 0 40 JKAB COc1ccc(C(=O)[C@@H](OC(=O)c2ccc(COc3cccc(C)c3)cc2)c2ccccc2)cc1 409175717 AWCHAMPUMJAPQM-LJAQVGFWSA-N 466.533 6.364 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)ccc1O[C@@H](C)CC 409177628 HDABMHREMODZRP-BDFKGGEMSA-N 482.602 5.500 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccc(Br)cc3)n2C)cc1 409204628 BXUUHNMERMOGRU-LCUIJRPUSA-N 463.400 6.233 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccccc2Sc2ccc(Cl)cc2)C1=O 409233523 SRNXRPDBYJDUJU-JCMHNJIXSA-N 492.000 5.585 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 409331466 DHSLCRHEUVWDBT-UHFFFAOYSA-N 462.493 5.102 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1Br 409351575 VDRSQQQYCNALCO-MFOYZWKCSA-N 495.782 5.176 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O)Nc1ccc(F)c(F)c1F 409358182 KMKXYASYONILGZ-XDHOZWIPSA-N 484.455 5.571 0 40 JKAB O=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Br)cc2)nc1CCc1ccc(Cl)cc1 585266180 VADXQPIVKHIGRG-OAQYLSRUSA-N 486.797 5.717 0 40 JKAB CCCc1nc(NC2CCN(Cc3ccc(OC)c(CN(C)C)c3)CC2)c2c(C)c(C)sc2n1 585295347 WCHCZKDBZCKLEY-UHFFFAOYSA-N 481.710 5.407 0 40 JKAB CC(C)c1ccc2c(c1)Cc1cccc(c1)CN(C(=O)COc1ccc(Cl)cc1)CCOCCO2 643564799 GVUNSGMQVUSLGB-UHFFFAOYSA-N 494.031 5.871 0 40 JKAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cnc4ccccc4c3)CC2)C1=O 643579788 KSDXHSDXQUJLDL-UHFFFAOYSA-N 485.628 5.111 0 40 JKAB CCN1CCCCCCN(C(=O)c2cccc(C)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583602 XZDNCDDYDBHRAS-NDEPHWFRSA-N 498.667 6.164 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccccc2)cc1 648059 KKRRUHQIOKPBOR-UHFFFAOYSA-N 457.603 5.535 0 40 JKAB CN(C(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)C1CCCCC1 674923 BEBLVLNOAXBWHV-ROUUACIJSA-N 485.348 5.711 0 40 JKAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1cc(OC)c(OC)c(OC)c1 710253 KPIIQKCFDUEUFR-UHFFFAOYSA-N 475.950 5.523 0 40 JKAB Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(c2ccccc2)c2ccccc2)cc1 831410 AGTDHOYKUHXSEG-LJAQVGFWSA-N 487.603 5.974 0 40 JKAB biogenic COc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 875382 RDBXQXFOZKBYPR-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB COc1cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc(OC)c1OC 881808 YONADXYCSIGSJG-UHFFFAOYSA-N 497.960 5.301 0 40 JKAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=S)Nc2ccc(C)cc2C)cc1 884390 ZHMLOKLRVROZRP-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB Cc1ccc2cc(C)c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2c1 932912 PUZOPGFDYNXJJP-UHFFFAOYSA-N 483.659 5.147 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1C 990731 VCUYFMKNUDGDEU-UHFFFAOYSA-N 451.906 5.014 0 40 JKAB Cc1cc(Br)cc(C)c1OCC(=O)Nc1ccccc1C(=O)NC1CCCCC1 1003962 XBOIQBTYXXDVRJ-UHFFFAOYSA-N 459.384 5.146 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CNc3ccc(OC)cc3)cc12 1106031 WATCFZSUGSRBBC-QHCPKHFHSA-N 488.584 5.284 0 40 JKAB COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CSc1ncccc1-c1nc2ccccc2[nH]1 1329545 IGEHTTCDTDJSIC-KRWDZBQOSA-N 472.614 6.045 0 40 JKAB CC(C)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 1336174 BHQNXCDPGMGQMX-MHZLTWQESA-N 475.658 6.032 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(C)cc2)cc1 1365167 GZIYJYROJMOCDJ-VWLOTQADSA-N 491.657 5.914 0 40 JKAB O=C(Sc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1)c1ccccc1 1644225 RVNJSEKLTWFQPM-UHFFFAOYSA-N 492.625 6.957 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1ccco1 1851852 JGDIFLPHWXBXAQ-UHFFFAOYSA-N 471.813 5.207 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1C 1852363 TXHSDNOYRCZPLM-VMPITWQZSA-N 487.770 7.424 0 40 JKAB CC(C)(C)c1ccc(CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)cc1 2074088 COCHXVLZSQPVIL-UHFFFAOYSA-N 464.034 7.090 0 40 JKAB CCOc1ccc2c(c1)N(C(=O)c1cccc3ccccc13)C(C)(C)c1ssc(=S)c1-2 2080832 LEOAHMNQXVCHHT-UHFFFAOYSA-N 463.649 7.653 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3cccc4ccccc34)n2-c2ccccc2)cc1 2082386 NTTBMIIQYMDVJI-UHFFFAOYSA-N 451.551 6.071 0 40 JKAB CCCCCN(CCCCC)C(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2093026 GJZXYFVTPPIFCU-UHFFFAOYSA-N 457.445 8.031 0 40 JKAB Cc1c(C)c(C)c(COc2ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc3c2)c(C)c1C 2122910 OBORDYXNZKPSDN-UHFFFAOYSA-N 466.533 6.688 0 40 JKAB biogenic Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](Cc4ccccc4)C(=O)O)c(C)c3cc2c1-c1ccccc1 2126224 XUIOYNUCBBVLOI-DEOSSOPVSA-N 495.531 5.178 0 40 JKAB biogenic COc1cc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2219638 GLNKTBMYPGVRME-XMMPIXPASA-N 475.928 5.523 0 40 JKAB CCn1c2ccccc2c2cc(-n3c(-c4ccc(Cl)cc4)nc4nc5ccccc5nc43)ccc21 2256741 PNJOCPMIVOBTMA-UHFFFAOYSA-N 473.967 7.417 0 40 JKAB CCOc1ccc(NC(=O)c2c(N)n(-c3ccc(CC)cc3)c3nc4ccccc4nc23)cc1 2339823 GZLYPOGDCCRXGJ-UHFFFAOYSA-N 451.530 5.369 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)cc1 2449398 NWBIVFSDKBBUOV-UHFFFAOYSA-N 470.642 6.579 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1 2650581 WUPWJSOISOWRAA-VWLOTQADSA-N 484.625 5.993 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1 2686366 MPBJCJBVIGUKSE-UHFFFAOYSA-N 463.368 5.566 0 40 JKAB Fc1ccc(-n2cc(-c3ccccc3)c3c(NCCC(c4ccccc4)c4ccccc4)ncnc32)cc1 2714009 HRLWTBHWAZRRJH-UHFFFAOYSA-N 498.605 7.861 0 40 JKAB COc1ccccc1CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 2715064 SVHZEPLGIKJTIU-UHFFFAOYSA-N 485.385 6.471 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)sc2c1CC[C@H](C)C2 2752706 AHALJJLXCDYZQS-DZGCQCFKSA-N 450.000 5.808 0 40 JKAB BrC1(Br)C2CC3C[C@H]1C[C@@H](C3)C2(Br)Br 3121402 WWNRDFPPQAVIHL-XSHWGTKXSA-N 451.822 5.025 0 40 JKAB COc1cnc(SCc2c(Cl)cccc2Cl)nc1Sc1cccc(C(F)(F)F)c1 3133208 LKRKYAWGGQJUNV-UHFFFAOYSA-N 477.360 7.254 0 40 JKAB O=C(Nc1ccccc1N1CCOCC1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 3213856 CWMYAUPSFDWGEY-UHFFFAOYSA-N 485.587 6.658 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nc3ccccc3c2=O)cc1 3236889 VUYMMOZSUXOWQK-UHFFFAOYSA-N 473.598 5.318 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCC(=O)c4ccc5c(c4)OCO5)n(-c4ccccc4)c(=O)c23)C1 3267178 GRWNRZVLBDULCZ-HNNXBMFYSA-N 490.606 5.276 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)cc(OC)c1OC 3271441 XAKPVKZMNORCAP-UHFFFAOYSA-N 471.538 5.790 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)NC3CCCCC3)n2-c2ccc(Cl)cc2)c1 3286429 AJVWUXICBOEDKY-UHFFFAOYSA-N 456.999 5.137 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)Nc1ccccc1F 3291441 DMEWVDMAUXIIJJ-UHFFFAOYSA-N 479.602 5.586 0 40 JKAB c1ccc(-n2c(Sc3ncnc4sc5c(c34)CCC5)nnc2[C@@H]2COc3ccccc3O2)cc1 3341809 RQTBPSYYFUIMFV-IBGZPJMESA-N 485.594 5.424 0 40 JKAB CCc1ccc2c(CSc3nnc(-c4ccccc4F)n3-c3ccc(C)cc3)cc(=O)oc2c1 3366110 KNIFPSVLKXMAQZ-UHFFFAOYSA-N 471.557 6.343 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](OC(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ccccc2)c1 3377326 GYBMQXJARHNFCO-XIQMRYHBSA-N 467.443 5.844 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)N1CC=C(c2ccccc2)CC1 3441240 XXDAUYAUJRZDOT-UHFFFAOYSA-N 493.437 5.785 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1 3498363 XCIFBXWGGPNHGD-CQSZACIVSA-N 470.381 5.812 0 40 JKAB COC(=O)CC[C@@H]1[C@@](C)(C(C)=O)CC[C@H]2[C@]1(C)CC[C@@]1(C)[C@H]3CC(C)(C)CC[C@]3(C)CC[C@]21C 5742651 DGXAVHZYUWXIIE-RBAWQJTCSA-N 472.754 8.000 0 40 JKAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(c2ccccn2)C2CCCCC2)c1 6142131 DTVPSNFEKXWJFC-UHFFFAOYSA-N 491.657 6.057 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)cc1 8612301 DLAGLCIOJUIKMC-UHFFFAOYSA-N 482.492 5.669 0 40 JKAB Cc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccc(Br)cc3)C2)nc2ccccc21 8753043 UQXFLFAGZMANFJ-IBGZPJMESA-N 490.401 5.707 0 40 JKAB CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OCC 8845435 DMAXPADMIMUEPR-HHHXNRCGSA-N 484.556 5.110 0 40 JKAB CC(C)c1ccc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3ccc4c(c3)OCO4)c2c1 8879985 XWDCOVLZTGUFSQ-UHFFFAOYSA-N 467.477 6.311 0 40 JKAB biogenic COc1c(F)c(F)c(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)c(F)c1F 8899364 YKTTWKZDTOLFDY-UHFFFAOYSA-N 492.856 7.089 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1 8923130 WGXGMUHKXAAJEQ-AREMUKBSSA-N 497.620 6.316 0 40 JKAB CCCC(=O)Nc1c(-c2nc3ccccc3[nH]2)c(C)c(C)n1CCc1ccc(OC)c(OC)c1 8991017 CSIUKCZIPLXFQV-UHFFFAOYSA-N 460.578 5.647 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NCC(=O)Nc1ccc(F)c(F)c1F 9119359 UWIBGEDSLONXQI-UHFFFAOYSA-N 496.514 5.008 0 40 JKAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)c(C)c1 9265163 ZUIKMMLMUVUCGX-UHFFFAOYSA-N 456.571 5.040 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 9309347 BBXVNUZNXPANAZ-UHFFFAOYSA-N 463.006 6.442 0 40 JKAB CCOc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OCC 9375320 GDQRUTBVWCHVNF-MOHJPFBDSA-N 468.578 5.435 0 40 JKAB Cc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccccc3Oc3ccccc3)nc12 9401555 JTSYZRDXLMWGDO-UHFFFAOYSA-N 451.551 6.639 0 40 JKAB COc1ccc(Cn2c(C)c(C)c(-c3nc4ccccc4[nH]3)c2NC(=O)c2ccccc2)cc1 9418552 QXJKMMXUALEUNS-UHFFFAOYSA-N 450.542 5.957 0 40 JKAB O=C1c2[nH]nc(-c3ccc(Cl)cc3)c2[C@H](c2ccccn2)N1CCc1c[nH]c2ccccc12 9421224 OKTQRJNRZPMUGG-VWLOTQADSA-N 453.933 5.394 0 40 JKAB Fc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(Br)cc1)N1NC=NC1=N2 9461946 QPGHMVXRZVMMBU-DHIUTWEWSA-N 475.321 5.392 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S[C@H](C)C(N)=O)n1-c1ccc(Oc2ccccc2)cc1 9469837 OYLBCJZOHPXEIW-OAHLLOKOSA-N 480.977 5.355 0 40 JKAB CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1 9507895 ZVPWYMOTVNKBAE-UHFFFAOYSA-N 460.534 5.066 0 40 JKAB Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1C 9507899 AGMIACIKNADJKE-UHFFFAOYSA-N 492.048 6.419 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)c2ccccc2)c1 9512435 UVERGNLHQOBSMM-SFHVURJKSA-N 492.910 5.882 0 40 JKAB O=C(CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)N[C@@H]1CCSc2ccccc21 9535486 YWQCBFHTYHMNLO-OAQYLSRUSA-N 490.028 5.384 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCc4cccc5ccccc45)nn3)s2)c1 9578013 SMMFGAUGJVTRNB-UHFFFAOYSA-N 455.608 7.030 0 40 JKAB CC1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1)C(c1ccc(Cl)cc1Cl)=N2 9599267 YICQFHFEXHDDIM-UHFFFAOYSA-N 460.430 6.473 0 40 JKAB COC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CC(C)(C)NC2(C)C 9639693 CRFPYGQBBZLJIK-UHFFFAOYSA-N 462.615 5.465 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 9672343 OUAYCBNLYRMBPT-SFHVURJKSA-N 498.626 5.076 0 40 JKAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1C1CCCC1 9728837 SQZFKYCTPRJHEY-OAHLLOKOSA-N 459.019 5.183 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)N[C@@H](c2cccs2)C(C)C)nnc1-c1cccnc1 9804499 UICWTTQVEMHTKG-XMMPIXPASA-N 491.686 6.120 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(CSc2nc3ccccc3s2)cs1 10963964 QRWQVSDNZQTBBX-UHFFFAOYSA-N 465.547 6.749 0 40 JKAB CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3c(-c4ccccc4Cl)noc3C)ccc21 10972182 ZAEBPTQROXILKX-UHFFFAOYSA-N 453.926 5.327 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2F)cc1OC 12478813 ZHUVXOPGNROGER-RUZDIDTESA-N 480.536 5.273 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCC(Cc5ccccc5)CC4)c23)C1 12566724 CZFJVDUVYZOTKK-FQEVSTJZSA-N 476.690 5.107 0 40 JKAB COc1ccc(CN(C(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)C2CC2)cc1 12633419 OHFVKJHZBSBBKM-UHFFFAOYSA-N 490.654 5.212 0 40 JKAB Cc1ccc(-c2csc(NC(=O)COC(=O)Cc3ccc(OCc4c(C)noc4C)cc3)n2)cc1 12638901 UAFFGBCXAKDMCM-UHFFFAOYSA-N 491.569 5.027 0 40 JKAB Nc1c(C(=O)Nc2ccc3ccccc3c2)sc2nc3c(c(-c4ccc(Cl)cc4)c12)CCCC3 12659676 BWXJOMDGJBNHJX-UHFFFAOYSA-N 484.024 7.483 0 40 JKAB CCn1c(SCC(=O)N2CCCC[C@H]2c2nc3ccccc3s2)nnc1-c1ccc(Cl)cc1 12677448 FUPYRYWZLJQEKX-IBGZPJMESA-N 498.077 6.074 0 40 JKAB Cc1cccc(-c2nnc(-c3ccc(C(=O)NCCc4cc(Cl)c5c(c4)OCCO5)cc3)o2)c1 12791308 PKBQBYMZKLXYBO-UHFFFAOYSA-N 475.932 5.109 0 40 JKAB O=C(Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1cnccn1 12812682 NNHPPTKQFPZUGL-UHFFFAOYSA-N 457.537 6.066 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)cc2)cc1OC 13026466 SZNWLUZLFNEBAC-VWLOTQADSA-N 462.546 5.052 0 40 JKAB O=C(CSc1nc(/C=C/c2ccccc2)nc2ccccc12)c1cc(Cl)ccc1Cl 13030050 LIILSSPYQQLBCL-JLHYYAGUSA-N 451.378 7.082 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccccc1F 13498103 OXIVLANTKJPNSB-XMMPIXPASA-N 454.542 5.402 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500813 QGNOHTSYGCXYAV-SANMLTNESA-N 496.615 5.316 0 40 JKAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccs1 13506457 MNHZJQFSIIRIIA-DEOSSOPVSA-N 495.670 5.071 0 40 JKAB Cc1ccc(C)c(N2CCN(c3c4c(nc5cc(-c6ccc(F)cc6)nn35)CCCC4)CC2)c1 13562782 OWNHUDYLIXSXJA-UHFFFAOYSA-N 455.581 5.358 0 40 JKAB C/C(=C\C(=O)Nc1ccc(S[C@@H](C(=O)Nc2ccccc2C)c2ccccc2)cc1)C(=O)O 13579127 CEABANSJLOMMTL-KWYINTIXSA-N 460.555 5.437 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3cccs3)C2)cc1 13618804 BHFAPUGEFFGTMY-RUZDIDTESA-N 497.023 7.376 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 13670632 GNAPBKVKKKTLPL-UHFFFAOYSA-N 480.586 5.150 0 40 JKAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 14122884 FNFOXWAUYDHOKM-MHZLTWQESA-N 495.453 6.043 0 40 JKAB COc1cc(NC(=S)NC(=O)/C=C/c2ccccc2)ccc1NC(=O)c1ccccc1Cl 14271198 KRCDDFVNZHFRIZ-SDNWHVSQSA-N 465.962 5.127 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1)c1ccc2ccccc2c1 14275096 IYJFCCHSDORIQY-UHFFFAOYSA-N 473.941 6.134 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 14279301 ROGWVSSOPFHXPK-UHFFFAOYSA-N 486.399 5.954 0 40 JKAB COc1cc(C(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc(OC)c1OC 16070064 JRUBQNWWHGRBJI-LJQANCHMSA-N 464.949 5.409 0 40 JKAB O=C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1Cl 16477645 MLRCNNDDEZJYLO-UHFFFAOYSA-N 463.429 7.901 0 40 JKAB Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)C[C@H]2C)c1 16712835 CNFLOLIVPDKFGO-JOCHJYFZSA-N 494.042 6.764 0 40 JKAB O=C(Cn1nc(C2CCCCC2)n(-n2cccc2)c1=S)Nc1c(Cl)cccc1Cl 16777957 GLNQESATPBHPKY-UHFFFAOYSA-N 450.395 5.520 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2ccccc2C(F)(F)F)N(C)S(=O)(=O)c2ccccc2)cc1 19936019 LIIZQJWPWYVYIO-QFIPXVFZSA-N 492.519 5.105 0 40 JKAB CN(C(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)C1CCCCC1 20044152 NMSNZTHXSAROMS-UHFFFAOYSA-N 469.434 5.364 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCc3ccc(Cl)cc3)cc2Cl)cc1 20046145 PMWYDIFZVFHAHR-UHFFFAOYSA-N 477.413 5.465 0 40 JKAB COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)N(C)CC3)OCO2 20111945 KFDBHIJGICYITQ-VGOFRKELSA-N 463.618 5.739 0 40 JKAB biogenic O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1cc(-c2ccc(CO)o2)ccc1Cl 20150950 DVFNOCBMHGNXOD-YRNVUSSQSA-N 488.754 7.311 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 20244138 XFNSYEGFBYNXCT-JJIBRWJFSA-N 470.912 7.220 0 40 JKAB Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 20411113 UVAXUNQREVQXJC-UHFFFAOYSA-N 476.341 5.774 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(F)c2)cc1Br 21577241 BUIAQWOYTVURCM-UHFFFAOYSA-N 480.403 5.104 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1 21795065 QNTJLCWCCGQQPS-RUZDIDTESA-N 488.613 5.242 0 40 JKAB CCOc1cc(CNn2cn[nH]c2=S)cc(Br)c1OCc1ccccc1Cl 22111793 VGCJHEFGIAETKN-UHFFFAOYSA-N 469.792 5.078 0 40 JKAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 22532640 WBUWWPBSKOMAGS-QGZVFWFLSA-N 450.966 6.296 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccccc2)cc1 22564833 MUWQUSSLSRYEBQ-UHFFFAOYSA-N 458.341 5.782 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2ccc(NC(=S)Nc3ccccc3)cc2)c2ccccc2)c(C)c1 22758387 QREDLSNIQPVALG-MHZLTWQESA-N 497.689 7.584 0 40 JKAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccsc1-c1nc(-c2cccc(C(F)(F)F)c2)no1 23126902 OSBJAKOFELFJJQ-UHFFFAOYSA-N 499.923 5.962 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3cc(C)ccc3C)CC2=O)c1 27792662 LXFBEVBPMIUSSQ-NRFANRHFSA-N 455.558 5.261 0 40 JKAB COc1ccc(CC(=O)Nc2nc(-c3ccc(-c4ccc(C(=O)O)cc4)s3)cs2)cc1 27913744 BLMVTVMQEYXUEA-UHFFFAOYSA-N 450.541 5.427 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nn(Cc2ccc(F)cc2)cc1Br 27916887 SKWJZYQJSGAKAH-LLVKDONJSA-N 487.156 5.546 0 40 JKAB CC(C)C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccccc1 30870275 ZKTCEDHKEBTXHS-NZQKXSOJSA-N 497.488 5.439 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2C(=S)N2CCN(Cc3ccccc3)CC2)cc1 33711347 CALAGACGFUMTQK-UHFFFAOYSA-N 495.486 5.830 0 40 JKAB Cc1cc(I)ccc1NC(=O)CSc1ccc(Br)cc1 34857279 PPMRBQPDFKOKCD-UHFFFAOYSA-N 462.150 5.093 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Oc4ccc(Cl)cc4)cc3)o2)cc1C 35074849 TYQQUTBFHHFXEL-UHFFFAOYSA-N 476.985 7.136 0 40 JKAB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 35645366 SJRXNVPUEVPHHB-FYJGNVAPSA-N 488.918 6.829 0 40 JKAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@H](c2nc3ccccc3s2)C1 37205250 OADBKJMVVFXTEG-ZTOMLWHTSA-N 496.636 5.123 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1F 44840601 FLOJWENOKMPOGL-UHFFFAOYSA-N 456.539 5.185 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 44949143 KGFOOOSXBYSJEA-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB COc1ccc(-c2nc(CN(c3ccccc3OC)S(=O)(=O)c3ccc(OC)cc3)c(C)o2)cc1 48989930 SLYNRGPNGZZOGC-UHFFFAOYSA-N 494.569 5.071 0 40 JKAB Cc1ccc(CNC(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1C 57487000 RWAXYQXNVHNRPL-UHFFFAOYSA-N 470.451 5.037 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1-c1ccccc1)c1nc(C2CC2)no1 58157163 NBUVJYZBZCWGNT-CQSZACIVSA-N 453.955 5.613 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)Nc1cc(F)cc(F)c1 67689413 KKMKXFVMMMKACY-UHFFFAOYSA-N 471.916 5.107 0 40 JKAB Cc1nc(-c2ccccc2)ccc1C(=O)Nc1cc(NC(=O)CN2CCCC[C@H]2C)ccc1F 70037691 MZNNSDFCIQEZFM-GOSISDBHSA-N 460.553 5.261 0 40 JKAB C[C@@H](CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1cn(C(=O)OC(C)(C)C)c2ccccc12 95627571 OMLXLFFQXLSSDW-ICSRJNTNSA-N 462.546 5.508 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1OC 101132977 BIKJDPZMJZZOFU-CLYVBNDRSA-N 458.514 5.867 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 104305768 WIZDNSQSLQURNL-CYVLTUHYSA-N 452.510 5.727 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2cccc3ccccc23)C1=O 106718652 ZYWWRQYDZYHOLY-ONUIUJJFSA-N 453.563 7.018 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2Cl)cc1C 108020996 YQDOOVYKZGPFKQ-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(Br)cc4)o3)N21 222712007 UOOMEVDPHUOZLF-MAODMQOUSA-N 454.393 6.084 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 222779967 AHJYKKFECIPDAA-RUZDIDTESA-N 483.439 5.539 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223127740 ILZYCKYPONUTRQ-AREMUKBSSA-N 463.021 5.439 0 40 JKAB CC[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(C)cc1C 223276264 JAXPBEQDESYCNJ-NRPPHEFGSA-N 478.614 5.421 0 40 JKAB O=C(NCc1ccccn1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223427305 UZCGTEGMCAUBFR-LJAQVGFWSA-N 498.026 5.754 0 40 JKAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223546063 WDYMNQFFNOUBSQ-VWLOTQADSA-N 485.411 5.798 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 223761540 SDVVXEDSUAVQIC-RXFWQSSRSA-N 464.556 5.062 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 223840096 YBCGAXUXYHLSCW-HSZRJFAPSA-N 479.448 5.876 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1)S(C)(=O)=O 223843910 KHYUNJMEJNKVGN-UHFFFAOYSA-N 494.657 5.068 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 223869915 XHQRWWKFLQPCED-INIZCTEOSA-N 481.008 5.328 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 223978311 RBFULKSSGHEDON-SANMLTNESA-N 460.643 5.253 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc2ccccc2c1Br 224168662 AQNWLEPLOIHISV-QFIPXVFZSA-N 497.433 5.233 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccc(Cl)c(C)c1 224209507 FKEFPDAXOMNQHF-UHFFFAOYSA-N 499.438 6.160 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)cc1 224312536 ROTIUVPXVCGOAQ-KAYWLYCHSA-N 468.626 6.065 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)o1 224322950 LLWNABYBGKCNAQ-IZZNHLLZSA-N 483.593 5.922 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224328784 KENJDAPIMYTPKK-DQEYMECFSA-N 477.008 6.404 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C1CCCC1 224492709 SMFUULIFLBOISZ-RPWUZVMVSA-N 495.490 6.555 0 40 JKAB CCOC(=O)N1CCN(C(=O)c2ccc(OCC)c(COc3ccc(-c4ccccc4)cc3)c2)CC1 224558919 IRYNJHRFMXOHKA-UHFFFAOYSA-N 488.584 5.246 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225087874 LMLZTNBLRNLNSL-SANMLTNESA-N 497.466 6.009 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)N(C)Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)cc2)n1 225295283 MGFRIJABOUEKBN-UHFFFAOYSA-N 457.578 5.168 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225327161 VDJVCKXOZHUSDE-HSZRJFAPSA-N 493.475 6.003 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c1 225351862 OFLXOSVPGMKNBK-SVBPBHIXSA-N 484.625 5.845 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 225461884 BTSBZBDGCQZXAK-SANMLTNESA-N 497.010 5.414 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 225528896 LFNUQMCWVRDERR-XXBNENTESA-N 461.071 5.604 0 40 JKAB C[C@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCCCC3)cc2)C1 225548515 LVSNYKZQXWLEKU-QFIPXVFZSA-N 452.614 6.167 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225595464 YPUISYJTTGMENP-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 225713487 DGTNPNORBJOFQC-FDDCHVKYSA-N 463.449 5.875 0 40 JKAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(C)c(C)c1 225751090 BNOXUQLEEGGKLG-QFIPXVFZSA-N 466.628 5.158 0 40 JKAB CCCCCNC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(OC)cc3)ccc2s1 225858382 IEGQSTHTISSLOA-UHFFFAOYSA-N 460.621 5.045 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NC3(c4ccccc4)CCCC3)c2)cc1 225865564 ALNXRTGLESVJHH-UHFFFAOYSA-N 456.655 6.971 0 40 JKAB Nc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3Cl)o2)c(Br)c1 227157801 FABVRMJVKQQYPZ-UHFFFAOYSA-N 470.548 5.960 0 40 JKAB O=C(O)c1cc(Cl)cc2c1N[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]21 247420703 RDFIXTNXKOUBJW-ISZHCZPISA-N 489.843 7.372 0 40 JKAB CN(Cc1ccccc1)[C@H]1CC[C@H](N(CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)[C@H]1O 257265340 LYHGIWUMDFHIQG-DTXPUJKBSA-N 471.620 5.376 0 40 JKAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCN(C)C4CCCCC4)CCOCC3)c2)c1 257282566 OUHMDWMEERZIMQ-UHFFFAOYSA-N 462.678 5.690 0 40 JKAB Cc1ccc(C)c(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccccc2)c1 260953262 ZSFYGWVRQHPAQS-HSZRJFAPSA-N 464.631 5.301 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408556377 KDJAINUUTOOFPD-UHFFFAOYSA-N 454.954 5.685 0 40 JKAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]12 408620982 KWCJORYQYWKUGC-LMGFAJPXSA-N 462.332 5.133 0 40 JKAB Cc1c(/C=C(\Sc2nc3ccccc3o2)C(=O)O)c2ccccc2n1Cc1ccccc1Cl 408632059 CZYYDRIZSDOLPP-OYKKKHCWSA-N 474.969 7.010 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 408646002 NDVZZSFSVGZUJW-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 408675814 KTJVPOHIPQNHBZ-UHFFFAOYSA-N 450.469 6.359 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Br)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408683914 MMBIUXUVGGAGTD-VOBQZIQPSA-N 489.797 5.081 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2C(C)(C)C)cc1 408695125 QEJFNQFVIXXWHC-UHFFFAOYSA-N 487.021 5.764 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3cccc(C)c3)S(C)(=O)=O)ccc21 408695132 QHLGKFSCTVQUOH-UHFFFAOYSA-N 463.603 5.308 0 40 JKAB CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 408734873 GONFSRMBIJPOCM-YCIYHOANSA-N 467.874 5.930 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)S1 408816760 ZEFZKDDSZPVWJC-UHFFFAOYSA-N 486.016 7.144 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2cccc(OCC(=O)O)c2)C1=O 408817529 VTPMLNSXVATPCE-SUQVUWTNSA-N 451.568 5.204 0 40 JKAB O=C1S/C(=C\c2cn(Cc3cccc(F)c3)c3ccccc23)C(=O)N1Cc1ccc(Cl)cc1 408878232 YOUUVNFYOWMKAD-CFRMEGHHSA-N 476.960 6.719 0 40 JKAB O=C(O)c1ccc(COc2ccccc2/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 408961716 UVQFYNRYGRFZLK-XKZIYDEJSA-N 463.486 5.339 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1ccccc1F 409071313 NQGNBHYABITLRX-SRZZPIQSSA-N 484.886 5.299 0 40 JKAB CCc1ccccc1NCc1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409114658 IUMCCMIEQMAOJS-UHFFFAOYSA-N 455.212 8.054 0 40 JKAB CC1(C)OC(=O)C([C@H](c2ccc(OCc3ccc(F)cc3)cc2)c2c[nH]c3ccccc23)C(=O)O1 409116109 UBMMREGJGDTQRJ-XMMPIXPASA-N 473.500 5.470 0 40 JKAB CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC2CCCCC2)C1=O 409128124 DBSWNWZHQUXHEW-WOJGMQOQSA-N 482.396 5.008 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)cn(Cc3ccccc3)c12 409142729 AVGWOHLINQHEPS-MYYYXRDXSA-N 470.569 6.628 0 40 JKAB COc1ccc(C(=O)[C@H](OC(=O)c2ccc(COc3ccccc3OC)cc2)c2ccccc2)cc1 409182459 LGLAKQGOBQTYDX-GDLZYMKVSA-N 482.532 6.064 0 40 JKAB CCCCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 409235642 PLZBFCRAWWXKSQ-UHFFFAOYSA-N 464.631 5.122 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 409359062 MGVPAHFUVNYRKM-UHFFFAOYSA-N 499.851 6.185 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(Cl)ccc2C)c(C)c1 409367375 VIKVCGRGVHUJQV-UHFFFAOYSA-N 485.049 5.446 0 40 JKAB CCn1cc(Cl)c(C(=O)N2CCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)n1 643553362 OIXNUGYRIXKXJX-UHFFFAOYSA-N 459.034 5.542 0 40 JKAB CC[C@H](C(=O)N1CCCCN(CC)C(=O)c2ccccc2OC[C@@H]1C(C)C)c1ccccc1 643567048 NIAYFGRXWCPYSY-UKILVPOCSA-N 450.623 5.368 0 40 JKAB c1ccc(/C(=C(/c2ccccc2)c2ccc(-n3ccnc3)cc2)c2ccc(-n3ccnc3)cc2)cc1 1857776053 RIYFZTFSAIOVHO-QNEJGDQOSA-N 464.572 7.065 0 40 JKAB COc1cccc(-c2ccc3c(N)c(C(=O)NCc4ccc(Cl)c(Cl)c4)sc3n2)c1 661312 NPJQVOWRTLZYQS-UHFFFAOYSA-N 458.370 5.791 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 680508 ULZACVQUGLVDGN-UHFFFAOYSA-N 499.640 5.763 0 40 JKAB Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(CSCc3cccnc3)n1-2 702125 HHLMQYBZCDVUDQ-UHFFFAOYSA-N 466.397 5.754 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(C)cc1 786918 MXQFVUKNZUISPO-UHFFFAOYSA-N 465.600 5.112 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccc(Oc2ccccc2)cc1 853500 MYYGELIRFBQTFA-UHFFFAOYSA-N 482.359 6.022 0 40 JKAB COc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 886747 FYWSERLKCZNTJO-UHFFFAOYSA-N 458.587 5.480 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3cccc(C)c3C)cc2c1 920211 VNHXOPFIBXSNLT-UHFFFAOYSA-N 477.655 6.004 0 40 JKAB COc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 952092 UDCSGEZIGCQMFU-GIDUJCDVSA-N 451.906 5.123 0 40 JKAB Cc1cccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccc2Cl)c1 1296605 GQVHFNFNXITPBU-QFIPXVFZSA-N 463.990 5.180 0 40 JKAB CCC(=O)Nc1cccc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@@H](C)C4)c1 1326296 ULXUMGZMJBLFHR-CYBMUJFWSA-N 454.621 5.204 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1F 1333712 ACSFGUYCEMBAKS-QHCPKHFHSA-N 456.608 5.633 0 40 JKAB COc1ccc(NC(=O)N(CCc2cccc(C)c2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 1352871 HEGFSNMAIFKKJM-UHFFFAOYSA-N 455.558 5.430 0 40 JKAB COc1ccc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CC[C@H](C)C4)c(OC)c1 1375667 IPTNBSNXTFCWKD-AWEZNQCLSA-N 471.648 5.688 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1ccccc1F 1408983 YKLYNOHWRPFQOH-SONOPUAISA-N 484.527 6.241 0 40 JKAB CC(C)(C)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccco4)ccc3c2=O)cc1 1772093 WHSRMHJFJISRNN-UHFFFAOYSA-N 472.415 6.714 0 40 JKAB Cc1cc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)c(C)n1CCc1ccccc1 1801630 ZEAGWBOTWIMMRN-UHFFFAOYSA-N 461.656 6.206 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1cc(-c2ccccc2)nc2ccccc12 2084490 WCCBOIWEDQTRFR-UHFFFAOYSA-N 476.388 7.584 0 40 JKAB CCN(CC)c1ccc2cc(-c3nc(-c4ccc(Sc5ccccc5)cc4)cs3)c(=O)oc2c1 2217617 MKAMRBOVADBCBQ-UHFFFAOYSA-N 484.646 7.581 0 40 JKAB biogenic CC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)n(Cc4ccccc4)c(=O)c23)CO1 2217935 HMBDUBIMALPONA-UHFFFAOYSA-N 476.623 5.333 0 40 JKAB CCCCn1c(SCc2ccc(Br)cc2)nc2sc3c(c2c1=O)CCCCC3 2282518 PSODZAORTZNHTN-UHFFFAOYSA-N 477.493 6.582 0 40 JKAB CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2350927 JRNUNYNDDCBVMY-UHFFFAOYSA-N 465.018 5.927 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 2357564 QPAKUQRCDTXKJK-UHFFFAOYSA-N 497.020 5.753 0 40 JKAB CSc1nc(N(CCO)Cc2ccccc2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4 2416503 IDOTUVDTJFFWRS-UHFFFAOYSA-N 498.677 6.116 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 2452604 IYJQPPIHEOQSSB-UHFFFAOYSA-N 478.961 5.105 0 40 JKAB CCOC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)c1 2596801 LMGHEKJUJRFPQY-UHFFFAOYSA-N 482.949 5.004 0 40 JKAB CC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 2632349 NZHRLUXSGVKJTO-UHFFFAOYSA-N 497.498 5.338 0 40 JKAB COC(=O)c1cc(CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccccc2)oc1C 2642772 JQNJJBWECQCREL-UHFFFAOYSA-N 475.614 6.271 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)c1C 2664934 IKSYUXXJYSGGQP-IBGZPJMESA-N 475.618 5.238 0 40 JKAB CCOc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C)cc3)c1C2 2689879 WJZUIZWTAKJCNN-UHFFFAOYSA-N 483.593 6.278 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cccc4C)n2)Cc2cccc(C)c2O3)cc1 2713414 HTPNZLXJPOQUQI-UHFFFAOYSA-N 497.620 6.505 0 40 JKAB O=c1oc2ccc(Cl)cc2cc1-c1nc(-c2ccccc2Cl)c2cc(Cl)ccc2n1 3037915 GORDTOVGBOKXAI-UHFFFAOYSA-N 453.712 7.030 0 40 JKAB O=C(Nc1ccc(CSc2cccc(C(F)(F)F)c2)cc1)c1cccc(Cl)c1Cl 3117041 QKAMIFAUCHLUSY-UHFFFAOYSA-N 456.316 7.557 0 40 JKAB CCC(C)(C)c1ccc(OCCCC(=O)Nc2nc(-c3ccccc3)cs2)c(C(C)(C)CC)c1 3200689 OXIGTXPZJZWOQX-UHFFFAOYSA-N 478.702 7.983 0 40 JKAB O=C(COc1ccc2c(=O)c(-c3ccc(F)cc3)c(C(F)(F)F)oc2c1)c1ccc(F)cc1 3245089 DTSNBZZVGPZFEC-UHFFFAOYSA-N 460.354 6.019 0 40 JKAB C[C@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3330483 HJUVLLQOTUQOLK-QMMMGPOBSA-N 457.795 6.024 0 40 JKAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)c4ccc(OC(F)F)cc4)cc3)ccc12 3332694 ISYZKUPWQGTTDD-UHFFFAOYSA-N 494.446 5.322 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1 3348732 DJUGBUUJFZRIAD-HSZRJFAPSA-N 491.638 5.489 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3F)n2-c2ccc(C)cc2)c1C 3452593 DIUCWYOPSWGJFA-UHFFFAOYSA-N 462.550 5.504 0 40 JKAB CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)nc1C 3643210 WEUOZQJINORQHT-NRFANRHFSA-N 458.539 5.634 0 40 JKAB CC1(C)CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2C1 3947450 MIJYXULNPSFWEK-PCFVMNCPSA-N 456.711 7.234 0 40 JKAB CCCCCC(=O)Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 4174636 DESOUAFZCBRFTE-PAIGMYNKSA-N 465.549 5.569 0 40 JKAB CN1[C@@H](CC(O)(c2ccccc2)c2ccccc2)CCC[C@@H]1CC(O)(c1ccccc1)c1ccccc1 5046307 PLTQDLKETZLMFE-ROJLCIKYSA-N 491.675 6.492 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2OC)c1 5946823 AGZCXQVPXJACKD-UHFFFAOYSA-N 489.597 6.036 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3cccc(Cl)c3)cc2c1 6177878 AYPUIFOOBAKKOV-UHFFFAOYSA-N 463.006 5.593 0 40 JKAB Cc1ccc(NCc2nnc(S[C@H](C)C(=O)Nc3ccc(C)c(C)c3)n2-c2ccccc2)cc1 6245451 AHBXTXBUORSJEB-OAQYLSRUSA-N 471.630 5.924 0 40 JKAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3cccc(Cl)c3C)c2=O)cc1 8594342 NVBPGPHRXJFAOH-UHFFFAOYSA-N 490.003 5.785 0 40 JKAB CCc1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)cc1 8606288 UORGIEWTPJQFFU-AREMUKBSSA-N 478.386 5.061 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccccc2OC)CC1=O 8606494 SRDXAMVSTSOCKB-HXUWFJFHSA-N 471.557 5.043 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccco3)n2CC(C)C)c2ccccc2)c1 8723899 NFEHUEYUPZSDCU-QHCPKHFHSA-N 474.586 5.869 0 40 JKAB Nc1nc(CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)nc2ccccc12 8747378 IOGQAGYIDODPGM-UHFFFAOYSA-N 458.978 5.465 0 40 JKAB CCCCCc1nc2ccccc2c(=O)n1-c1cc(Br)ccc1Br 8767923 AKJBIUQMTDEAJT-UHFFFAOYSA-N 450.174 5.643 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1F)c1ccc(F)cc1 8810857 BMGDPSXNAJXZEW-UHFFFAOYSA-N 490.837 5.690 0 40 JKAB COc1ccc(CSc2nc3nc4c(cc3c(=O)n2-c2ccc(C)cc2)COC(C)(C)C4)cc1 8817576 MSXCKMFTGATCMC-UHFFFAOYSA-N 473.598 5.241 0 40 JKAB CC(=O)NCCCc1ccc(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 8826047 KGPCNINKBZXSCI-UHFFFAOYSA-N 469.610 5.787 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(C(F)(F)F)cc1Cl 8831364 SRAVCTMGTICWST-UHFFFAOYSA-N 457.688 5.801 0 40 JKAB O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 8831959 WWHUJSNDWSGOGO-UHFFFAOYSA-N 463.320 6.992 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(F)c(F)c3)nn2)s1 8875906 QCCACWNQHVCWIX-UHFFFAOYSA-N 484.553 5.593 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)cc3)nc2c1 8899474 MJNPAUKWWKRMNG-DQSGYLJSSA-N 496.994 8.574 0 40 JKAB COc1ccccc1[C@@H]1[C@H](C(=O)Nc2ccc(NC(C)=O)cc2)CCC(=O)N1c1ccc(C)cc1 8900241 QWKKXPRKDHCYOZ-SHQCIBLASA-N 471.557 5.085 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4ccc(Cl)c(C)c4)ccc3o2)cc1OC 8903953 BHIDUXXIJDWZHB-UHFFFAOYSA-N 452.894 5.491 0 40 JKAB CCCN1C(=O)[C@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2cc(Br)ccc21 8920194 IUPHGAJWKWDGBC-VWLOTQADSA-N 464.359 5.333 0 40 JKAB CC1(C)C[C@@]2(CCO1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(Cl)cc3Cl)=NN12 9008002 YRBZIXDRBPZTTP-SIKLNZKXSA-N 496.232 6.585 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4F)CC3)cc2)c(C)c1 9063514 KZIGGFFXZBUILO-UHFFFAOYSA-N 495.620 5.094 0 40 JKAB Cc1n[nH]c(O)c1[C@@H](c1c(O)n[nH]c1C)c1c(C)n(Cc2ccccc2Cl)c2ccccc12 9096155 CEFGNCCVZWEOHG-UHFFFAOYSA-N 461.953 5.306 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(OCc3ccc(F)cc3)cc2O)cc1 9129491 CQPHOMFSTOSWPM-UHFFFAOYSA-N 458.411 6.195 0 40 JKAB CC(C)CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc21 9174455 NXFLPTXYLGXRMB-UHFFFAOYSA-N 465.015 5.080 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccc6ccccc6n5)nc4c32)cc1 9185478 WJLZBCFEYKKQQE-DEOSSOPVSA-N 473.492 5.340 0 40 JKAB Cc1cccc(NC(=O)[C@@H](CC(C)C)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 9203069 GEIJJWADAVCCST-GFCCVEGCSA-N 488.198 6.258 0 40 JKAB COc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238105 RSFMNIJRRFRJAY-SFTDATJTSA-N 477.977 5.005 0 40 JKAB COc1ccc(C(=O)NCc2nnc(S[C@H](C)c3ccccc3)n2Cc2ccccc2)cc1 9390779 GMVSSBQPPYEWRR-LJQANCHMSA-N 458.587 5.118 0 40 JKAB CCCCCCNC(=O)c1ccc(Nc2ccc(OCc3ccccc3)cc2)c(NC(C)=O)c1 9434313 IHWCCBKPYZYYHK-UHFFFAOYSA-N 459.590 6.278 0 40 JKAB Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)Cn1c(C)cc(C)nc1=O 9434659 DMUHTGMBIFESBQ-VWLOTQADSA-N 463.581 5.518 0 40 JKAB CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c1 9459984 QOHLTURXACBXIW-UHFFFAOYSA-N 477.055 5.256 0 40 JKAB Fc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(Br)cc1)N1NC=NC1=N2 9461947 QPGHMVXRZVMMBU-PKTZIBPZSA-N 475.321 5.392 0 40 JKAB Cc1ccccc1NC(=O)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 9482990 HEUNVEWIGKVAMX-HXUWFJFHSA-N 471.988 6.012 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1 9500021 SBRNKGVSXSVJCP-KRWDZBQOSA-N 464.566 5.970 0 40 JKAB Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2nc3ccccc3s2)nn1 9578074 CVISJTOKRQCDHG-UHFFFAOYSA-N 481.653 5.978 0 40 JKAB COc1cc(NC(=O)c2cc3c(C)nn(CC(C)C)c3s2)c(OC)cc1NC(=O)c1ccccc1 9580926 MEQSSXIZIQWMND-UHFFFAOYSA-N 492.601 5.584 0 40 JKAB Cc1sc(NC(=O)C(C)(C)C)c(C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)c1C 9635019 NJHHYXXWVPGGMF-SNVBAGLBSA-N 472.394 5.235 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(O)cc2)n2nc(-c3cccc(Cl)c3)nc2N1 9637946 AMCGHMJVRAVJCO-QFIPXVFZSA-N 457.921 5.232 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccncc1)Nc1cccc(Oc2ccccc2)c1 9717020 YZVQMNWOVNJOEU-UHFFFAOYSA-N 494.576 5.363 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1-n1cccc1 9738382 UBYOUDWDXXNCII-UHFFFAOYSA-N 474.373 5.104 0 40 JKAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1 9781717 GAEKSCCUTFRYCQ-UHFFFAOYSA-N 497.686 5.464 0 40 JKAB C[C@@H](Sc1nnc(C2CCCCC2)o1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9867129 QSQRTOMNNXYDIC-QRWLVFNGSA-N 485.009 6.222 0 40 JKAB CCc1ccc(Nc2nc(Nc3ccc(CC)cc3)nc(N[C@@H](C)C(=O)Nc3ccc(F)cc3)n2)cc1 10059961 ZVAISIBELWAEBV-SFHVURJKSA-N 499.594 6.062 0 40 JKAB CC(=O)Nc1ccc(-c2csc(NC(=O)CCc3ncc(-c4ccccc4F)o3)n2)c(F)c1 11178354 CSAXHGYJAFCWHR-UHFFFAOYSA-N 468.485 5.273 0 40 JKAB Cc1ccc(S(=O)(=O)/N=c2\scc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1 12040534 OLHVAFDFEYWQTB-GYHWCHFESA-N 485.428 5.566 0 40 JKAB Cc1cc(C)cc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)c1 12273979 JVLOBWZOWWGXAV-UHFFFAOYSA-N 457.921 5.906 0 40 JKAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1=Cc2cc(Br)ccc2OC=C1 12274592 LSUZPSDKMQOZKI-UHFFFAOYSA-N 457.324 5.564 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 12429160 NBTQTVLKZPZYEO-HBSJIOPBSA-N 476.518 5.629 0 40 JKAB COc1ccc(C(=O)Nc2cc(C)nn2-c2nc(-c3ccc(Cl)cc3)cs2)cc1OC 12441824 QXAQITPNSDTTRL-UHFFFAOYSA-N 454.939 5.227 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(CN3CCCC3)cc2)n1-c1ccccc1 12542092 MUJRIQFAXYSXLR-UHFFFAOYSA-N 499.640 5.270 0 40 JKAB O=C1/C(=C/c2ccc(Br)cc2)S[C@H](c2ccc(Cl)cc2)N1Cc1ccccc1 12561088 CQXVUYXQCSRXRV-LJJBLSSYSA-N 470.819 6.918 0 40 JKAB COc1ccc(N(CCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccc(Cl)c2)cc1 12580882 TZSLJRZYBLNEQI-UHFFFAOYSA-N 484.939 5.445 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccc(OC)cc3n2)sc2c1CCCC2 12625468 OOAYILMQYRUSBV-UHFFFAOYSA-N 470.616 5.400 0 40 JKAB Cc1ccc2nc3sc(C(=O)N(CC(=O)NC4CCCC4)Cc4ccc(F)cc4)cc3cc2c1 12635943 VSGRZZVEZWLWGC-UHFFFAOYSA-N 475.589 5.598 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)s1 12752483 XCPYBPYRGGQQBS-CQSZACIVSA-N 485.660 5.602 0 40 JKAB COc1cc(CNC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccc1OCc1ccccc1 13018354 CWHXJSOETSVWNP-QHCPKHFHSA-N 493.003 5.096 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc(C)ccc2OC)cc1 13026603 ODNFDOVWLJHESS-VWLOTQADSA-N 462.546 5.052 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc(C(C)(C)C)cc4)c23)C1 13038068 ZLBDMOYCCUERPN-KRWDZBQOSA-N 451.636 5.738 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1cc(Cl)ccc1Cl)CC2 13056051 KJGDJZHKSJOXCU-VWLOTQADSA-N 471.384 5.597 0 40 JKAB S=c1n(CN2CCC(c3nc4ccccc4s3)CC2)nc(-c2cccnc2)n1Cc1ccccc1 13071573 OBUNZFROBPSXFB-UHFFFAOYSA-N 498.681 5.971 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccccc1 13108934 BZMCKSYWMOQTAE-QGZVFWFLSA-N 478.470 6.709 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2c(NC(=O)C(C)C)sc3c2CCC3)cs1 13134578 XXCWGNAKJCMNRZ-UHFFFAOYSA-N 497.642 5.134 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)cc1 13498020 ZSXGUKJKMYMDRH-SANMLTNESA-N 480.605 5.267 0 40 JKAB Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)[C@@H](c2nnnn2C2CCCC2)C(C)C)cc1 13498563 IIPAUXUWFXYWRS-HHHXNRCGSA-N 484.648 5.646 0 40 JKAB Cc1ccc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 13498587 IJZCBRSUWBBLHE-MUUNZHRXSA-N 498.675 5.598 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1Cl)Cc1cc2cccc(C)c2[nH]c1=O 13500709 VRYIBDCOJZGGQZ-QHCPKHFHSA-N 493.055 5.775 0 40 JKAB CC(C)(C)NCCCCOc1ccc2c(c1)C(=O)c1cc(OCCCCNC(C)(C)C)ccc1-2 13763825 LQUYYQXLAQLHPU-UHFFFAOYSA-N 466.666 5.992 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc(Cl)c1OCc1ccc(F)cc1 13894269 RIMKVIBPRRVPTB-ZDUSSCGKSA-N 484.980 6.157 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3c(C)cccc3C)c3cc(Br)cc(C)c3n2)cc1 13896941 IFLQLUQDKNNVSZ-UHFFFAOYSA-N 459.387 7.150 0 40 JKAB COc1c(C(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc2ccccc2c1Br 14278301 WRHIVZALJPEOCY-UHFFFAOYSA-N 491.316 6.811 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1 14405044 GHHXKUXJJVRZEJ-DTQAZKPQSA-N 470.960 6.047 0 40 JKAB CCc1ccc(C(=O)[C@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)c2ccco2)cc1 15306239 BRKKJMCFAKFDAE-OPXMRZJTSA-N 479.326 5.379 0 40 JKAB CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1 15911084 PYFZMJDXTLBVOB-UHFFFAOYSA-N 486.475 5.396 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1 15912719 KHKNAKUMJJULIZ-UHFFFAOYSA-N 499.567 5.097 0 40 JKAB OC1=N[C@H](c2ccc(-c3cccc(Cl)c3)o2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 15947364 YZNIGBWMIJTQRC-DEOSSOPVSA-N 476.001 6.649 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 16322922 GGPPBSVNQHKOQL-ZETCQYMHSA-N 463.572 6.259 0 40 JKAB C[C@H](NCc1cc(Br)ccc1OCc1ccccc1F)C12CC3CC(CC(C3)C1)C2 16576157 MBAJSHPIROISNK-BALBBAFXSA-N 472.442 6.862 0 40 JKAB CCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1Cl 16689123 NZHPJSCNWKMAEV-KVLZVTGASA-N 488.499 7.666 0 40 JKAB CCCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)c1 16737307 FJYWMKXXHPJFQD-VWLOTQADSA-N 454.526 5.815 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)NCc4ccccc4Cl)nc23)cc1 16846034 MHAKCDKFBLTIDI-UHFFFAOYSA-N 470.019 5.032 0 40 JKAB O=C1[C@@H](Cc2ccccc2Br)CC2(C[C@H]1Cc1ccccc1Br)OCCO2 18323038 VZNGBHFYOAHLRE-HDICACEKSA-N 494.223 5.335 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)N=C(Nc2nc3ccccc3s2)N1 19890914 SNRUUCSOLAWAFK-QFIPXVFZSA-N 473.989 5.975 0 40 JKAB O=C(O)c1cc(NC(=O)c2cc(I)ccc2Cl)c(Cl)cc1Cl 20138516 PTQHFAKYJYWGEC-UHFFFAOYSA-N 470.477 5.202 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1 21577650 GTXMOTAOAANINN-OAQYLSRUSA-N 497.595 5.825 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 22430174 LIALGTMNCRSZDI-UHFFFAOYSA-N 454.617 5.249 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430946 FGUTYSDJNYUGIB-QHCPKHFHSA-N 456.995 5.111 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Cl)cc1 22564917 SSWSUJWRVQJAIF-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1c2ccccc2SC[C@@H]1c1ccccc1 23042610 QMUXTTNMUOWZHM-JOCHJYFZSA-N 485.638 5.647 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)[C@@H](C)c3ccc(F)c(F)c3)ccc2Cl)cc1 23505616 SGJFBVJTAIKXFI-AWEZNQCLSA-N 494.947 5.261 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1C(=O)N1CCCC1 26115370 GRGVKPIWAJUAQC-UHFFFAOYSA-N 468.600 5.238 0 40 JKAB CCOc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)cc1 27749698 JADNCWLTZHLCFW-UHFFFAOYSA-N 467.569 5.288 0 40 JKAB CCOC(=O)c1c(NC(=S)Nc2ccccc2)c(-c2nc3ccccc3[nH]2)c2ccccn12 28047680 YZYBLMAZNHICMD-UHFFFAOYSA-N 455.543 5.468 0 40 JKAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(COc4ccc(C(C)C)cc4)o3)cc2)no1 28226170 QUTZQZBEKZUMTH-UHFFFAOYSA-N 495.557 5.332 0 40 JKAB CSc1ccc(CNC(=O)C2CCN(c3ncnc4c3sc3nc(C)cc(C)c34)CC2)cc1 32951604 ATDIADUWLQURGQ-UHFFFAOYSA-N 477.659 5.111 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(C)c4)cc3s2)c1 33000799 KAVYEZMYOLZYJD-UHFFFAOYSA-N 461.612 6.205 0 40 JKAB CSc1cccc(NC(=O)Cn2cc(-c3nc(-c4ccccc4C)no3)c(=O)c3ccc(C)nc32)c1 33284104 RBDSXELTUKQIPO-UHFFFAOYSA-N 497.580 5.091 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2C(F)(F)F)S/C1=C\c1ccc(-c2ccccc2Cl)o1 35645990 INTVGWGIFPYCCE-ZDLGFXPLSA-N 483.298 7.164 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)c4n[nH]c(-c5ccccc5)c4[C@@H]3c3ccccc3OC)c2c1 36353278 WNXMQCVPMXQAER-NDEPHWFRSA-N 478.552 5.363 0 40 JKAB CN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccc(Br)cc23)NC1=S 39556359 DGLYEVKMEFMFPY-FMQZQXMHSA-N 495.229 5.446 0 40 JKAB O=C1C(O)=C(c2ccccc2)[C@H](c2ccc(Br)cc2)N1Cc1ccc(Cl)cc1 40485759 NNZGNMPDYZXAAK-NRFANRHFSA-N 454.751 6.155 0 40 JKAB NC(=O)[C@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)c1ccccc1 45727203 YVIZVOPOQKVKEN-HXUWFJFHSA-N 475.620 5.494 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(C(C)C)cc2)cc1 48991002 FCJDMWDTHLFIEZ-UHFFFAOYSA-N 458.605 5.348 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1nc(-c2cccc3ccccc23)cs1 57315724 XVASGTKEIWTUPB-UHFFFAOYSA-N 467.388 6.522 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2)c1 57487436 RRPIJSGJJJFIQF-UHFFFAOYSA-N 453.614 5.208 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640804 GWSCFCWWTIDSCR-NDEPHWFRSA-N 492.627 5.333 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)c(C)c2)cc1Cl 59294309 IGYFYJVUQFRTET-UHFFFAOYSA-N 488.778 5.087 0 40 JKAB CCOc1ccc(Oc2ccc(S(=O)(=O)NCCCc3nc(-c4ccncc4)cs3)cc2)cc1 62625990 OWWZQJJAFXBLQS-UHFFFAOYSA-N 495.626 5.307 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1ccc(Cl)c(Cl)c1 67216230 YWVVPMYSTCSKOH-UHFFFAOYSA-N 480.373 5.624 0 40 JKAB O=S(=O)(N=[S@@](=O)(c1ccccc1)[C@H](F)c1ccccc1Br)c1ccccc1 71256991 MIYACOAPRFDWQW-AFMDSPMNSA-N 468.369 5.333 0 40 JKAB Fc1cccc(Cl)c1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Br)cc3)=NN12 72332602 CVLJKVHPYIBYHP-KNQAVFIVSA-N 457.730 6.484 0 40 JKAB CCCCN1C(=O)[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O 96179150 QLJHOAUIKCEVSN-OTWHNJEPSA-N 453.753 5.293 0 40 JKAB Cc1ccc(C)c([C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 96183746 PHZVBGWIJWPJRQ-RUZDIDTESA-N 455.023 5.053 0 40 JKAB COc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nc4ccccc4n32)cc1OC 102046752 RFHKCQGJSRZUPV-NRFANRHFSA-N 462.347 5.872 0 40 JKAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1c(Cl)cccc1Cl 102186156 RSOAACOZKHTDBN-TYGXQLQZSA-N 461.183 5.209 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 222621706 OUUMMJPQOKUBCO-URXFXBBRSA-N 452.639 5.128 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1)c1ccc(OC)c(C)c1 222656733 SSKCAADICAXFPO-JOCHJYFZSA-N 466.603 5.302 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(C)c1 222837019 XPWGMESJSSWKBL-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223282794 GFKJSOXOYPNAJE-NHCUHLMSSA-N 459.040 5.013 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 223313288 OFEWEWFBBKMOSN-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(=O)(=O)c2ccccc2)cc1 223476559 ATUMEMLPUXPZJS-UHFFFAOYSA-N 499.636 5.630 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1C 223708747 ZJCUVEABPWWLKV-WXVAWEFUSA-N 460.593 5.231 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 224012826 OPBLHFJXSDDLHN-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB C[C@@H](CNC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 224064830 PKDFRWRUGGFHRE-KRWDZBQOSA-N 491.440 5.493 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 224153585 DOLSGHJZFJJNON-AREMUKBSSA-N 463.021 5.357 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)cc1 224244713 OMEDUOHRFNMZCX-CLJLJLNGSA-N 454.599 5.757 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224247223 DHHXWUZZHVIUHA-VWLOTQADSA-N 493.047 5.582 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 224396860 YAAWYAOQPZXIBF-OAQYLSRUSA-N 467.462 5.728 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 224409095 SAOMHLLKNLWLNZ-HSZRJFAPSA-N 493.500 6.260 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1 224688329 CHLLZCVBMLSDFI-WDYNHAJCSA-N 494.664 7.276 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)N1CCC(Cc2ccccc2)CC1 224879460 RNSWIFODMXGFKL-UHFFFAOYSA-N 453.380 5.518 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224940009 SGXXILGYVPSTDZ-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 225154741 HUPFUVXJFPQZRX-DEOSSOPVSA-N 475.460 6.182 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(OC(C)C)cc2)cc1)S(C)(=O)=O 225179403 HJHLXDLMNIXFCY-UHFFFAOYSA-N 466.603 5.309 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 225242251 AMTXVWDUVLHGCG-DEOSSOPVSA-N 491.459 5.801 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 225242443 YGHRLBAIFDLHHO-VWLOTQADSA-N 489.487 6.409 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 225248358 NHXNZAJMPMBTMC-MUUNZHRXSA-N 489.059 5.972 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 225310751 JAHAWFGJCDSWIA-ROUUACIJSA-N 465.421 5.321 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1 225339802 VVUWHKDXFUENGU-IZZNHLLZSA-N 469.614 5.291 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)ccc1Cl 225583915 MYAQWRLLBUCFQA-UHFFFAOYSA-N 453.341 5.160 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 225611669 HYPOTXGJQBLILE-KKSFZXQISA-N 451.394 5.094 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1OCC 225672734 AVJBCMJESBRHBM-FQEVSTJZSA-N 489.056 5.260 0 40 JKAB Cc1cc(C)nc(Nc2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)n1 225913904 QQHJGYHHIGOLPH-UHFFFAOYSA-N 477.612 5.384 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 226013775 GGBIAIKNDUALHV-KRWDZBQOSA-N 489.424 5.162 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccccc3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 257215366 CPTNWSYCQKRQHX-HJNYFJLDSA-N 456.512 5.482 0 40 JKAB COc1cccc(-c2cc(-c3cc(C(=O)O)ccc3OCC(C)C)nn2CC(C)C)c1OC 257268522 MMCCQTPIHQUANA-UHFFFAOYSA-N 452.551 5.623 0 40 JKAB Cc1cccc(-c2cccc([C@H]3CCCN(C(=O)c4cccc(CN5CCCC5=O)c4)C3)n2)c1 257288330 PTTTXCHBOSUGQA-VWLOTQADSA-N 453.586 5.199 0 40 JKAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4ccc(Cc5ccccc5)nc4)C3)o2)cc1 257333602 YCGFYXIJMFWWSU-DEOSSOPVSA-N 467.569 5.280 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)cc1OC 408571740 DWMLNVFKMBZLTL-DTQAZKPQSA-N 477.586 5.610 0 40 JKAB CCCOc1ccc(Br)cc1C(=O)Nc1cccc(I)c1 408588519 WUQDTUJZTHOCID-UHFFFAOYSA-N 460.109 5.095 0 40 JKAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl 408595187 UEJYBNAPIULJSH-UHFFFAOYSA-N 480.970 5.019 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)NC(c3ccccc3)c3ccccc3)sc2n1 408617584 CRXRPLQHBFYVTH-UHFFFAOYSA-N 474.655 5.923 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3ccccc3Oc3ccccc3)sc2n1 408635539 DHEZFFBUECYVRS-UHFFFAOYSA-N 476.627 6.448 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408687284 UBURXGCDHAGMFZ-OALUTQOASA-N 477.775 5.546 0 40 JKAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)c1C 408699331 WJMDEHMIODNKET-UHFFFAOYSA-N 480.351 5.898 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705001 WXBHFLQKQJDVHF-HHHXNRCGSA-N 472.997 6.520 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C)cc4)c(Cl)c3)S2)cc1 408775197 FPLOVWGYCVGTJS-ARLGEPFESA-N 499.463 7.043 0 40 JKAB Cc1cc(C(C)C)cc(C)c1CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1 408982228 JDRIMLRBHRBAJI-AMIJONBRSA-N 488.678 6.640 0 40 JKAB O=C1S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1CCOc1ccc(F)cc1 409057593 QCJWLAAWUQWIDC-UNOMPAQXSA-N 478.328 6.508 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 409109153 YNVNVQZNIKWHRO-UHFFFAOYSA-N 463.006 5.805 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1 409110686 XTMMJKILIPMFPY-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C(=O)N1c1cccc(Cl)c1 409131116 NCBFPSIZJONERG-IWIPYMOSSA-N 474.969 6.615 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)cc1 409154872 LASOEKHURZTDLG-UHFFFAOYSA-N 452.363 5.810 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)N[C@@H](C)c1ccccc1 409169153 PELMIORJGWTJIJ-IBGZPJMESA-N 452.624 5.278 0 40 JKAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCC(=O)c3ccc4ccccc4c3)cc2)cc1 409176305 JZUWAPNSEJPSGD-UHFFFAOYSA-N 458.535 5.162 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)c1 409184629 YHNHLYQRJAXWRA-HEVOUUPCSA-N 482.693 6.955 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)C1=O 409215496 ZYGDUCPACZEFCS-AWQFTUOYSA-N 494.396 5.808 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)C1=O 409231724 LTLHQEFKRKSOFD-LICLKQGHSA-N 467.722 5.123 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 409325393 YFPJEOBFVPZGLU-UHFFFAOYSA-N 487.021 5.525 0 40 JKAB CC(C)COc1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccccc2)cc1 409350725 YWRNXKCNBOFUAJ-SSEXGKCCSA-N 462.593 7.087 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409354958 AWEUVVQGAPSFOT-XMMPIXPASA-N 493.677 5.588 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1[C@H](C)Oc1ccccc1 409358593 MHABVNAXBNXYDP-INIZCTEOSA-N 489.439 5.548 0 40 JKAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1C 409410888 RXTPJAVTTXZQNG-HXUWFJFHSA-N 468.644 5.389 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCCn4ccnc4C)cc3)CC2)c1 585271683 BJMDPFZVMMCDAI-NDEPHWFRSA-N 498.067 5.418 0 40 JKAB CC(C)[C@@H]1C[C@H](c2cccc(Cl)c2)CO[C@H]1c1cccc(OCC(=O)Nc2ccccc2)c1 585293295 ULBAZIFGLQHZBP-MCOVPRHSSA-N 464.005 6.875 0 40 JKAB Cc1ccccc1CCNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C)CCCCCO2 643579583 AZGPPDSCCYPMGK-UHFFFAOYSA-N 456.630 5.553 0 40 JKAB CCN1CCCCCCCN(C(=O)Cc2ccc(C)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583459 VFNJAEDQMOLGST-PXJZQJOASA-N 490.688 6.183 0 40 JKAB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C](NCCCCCCN3C(=O)C=CC3=O)CC[C@@H]12 1560407449 FITKIUXOQNLBKT-ANARSLNQSA-N 463.642 5.158 0 40 JKAB CSc1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)cc1 1614470978 QCSIKCTWVCXWFQ-VGOFRKELSA-N 494.609 6.037 0 40 JKAB biogenic CC(C)c1ccc(COc2cc(OCC(=O)Nc3nc4ccccc4s3)ccc2C(=O)O)cc1 2037873713 RKWFLMIAGRIGBG-UHFFFAOYSA-N 476.554 5.714 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(CC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 2049238307 DSPDEUDGQXLNHO-ULCLQXSXSA-N 458.815 9.275 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)c(Cl)c3N2)cc1 866985 JCDAZDKXAWMJBP-RHSMWYFYSA-N 494.857 5.186 0 40 JKAB COC(=O)c1c(N[C@@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)sc2c1CCCC2 911087 LLSINABKANAAGH-MRXNPFEDSA-N 467.827 5.013 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 915387 ZHDOHHVDZWJIAN-UHFFFAOYSA-N 484.503 5.596 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)OC)cc3)cc3cc(OC)c(OC)cc23)cc1 1464594 SVXPJCKIBUZVPK-UHFFFAOYSA-N 485.536 5.962 0 40 JKAB Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SCCc5ccccc5)nnc23)CCCC4)c1 1793408 MSLXNMGTVZCCDD-UHFFFAOYSA-N 472.639 5.617 0 40 JKAB COc1cccc(/C=C2\CCCC3=C2N=C2SC=C(c4ccccc4)N2[C@H]3c2cccc(OC)c2)c1 1798847 UIYUUGLUYQHBRR-XCXVXJFUSA-N 492.644 7.684 0 40 JKAB CCCCCCOc1ccc(-c2ccc(-c3noc(-c4ccccc4Br)n3)cc2)cc1 2054776 MIFTWIAKLRBTOS-UHFFFAOYSA-N 477.402 7.792 0 40 JKAB O=C1OC(c2cc(F)c(F)cc2Cl)=N/C1=C\c1cc(Br)c(Br)o1 2084066 FEFOQLUVMQWNSZ-FUQNDXKWSA-N 467.447 5.081 0 40 JKAB COc1ccc2c(c1)c(C(=O)COc1ccc3c(C)c(Cc4ccccc4)c(=O)oc3c1)c(C)n2C 2092079 UBHLNIWTGCQGRQ-UHFFFAOYSA-N 481.548 5.763 0 40 JKAB biogenic Clc1ccc(-c2nc(Cc3nc(-c4ccc(Cl)cc4)n4ccccc34)c3ccccn23)cc1 2106659 RWYGZUHAHUNOML-UHFFFAOYSA-N 469.375 7.214 0 40 JKAB COc1cc(/C=C/[C@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccc(C)cc1 2127158 IWENWSFBMACKLT-GLKAZLEZSA-N 468.597 5.528 0 40 JKAB biogenic O=C(CSc1nc2c(c(=O)n1C1CCCC1)C1(CCCC1)Cc1ccccc1-2)c1ccccc1 2254547 YFYAFRFUKZYRKQ-UHFFFAOYSA-N 470.638 6.368 0 40 JKAB CCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(Cl)cc5Cl)o4)c(=O)n3n2)cc1 2263076 CHKRRLZKWZZAPJ-BKUYFWCQSA-N 498.391 5.721 0 40 JKAB CCCCCSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 2266639 GCMAZKBCXWLYOR-JOCHJYFZSA-N 480.718 7.081 0 40 JKAB CCCCOC(=O)c1ccc(N[C@@H](c2ccc(OC)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 2279416 MMRYVCLFPAKJBJ-NDEPHWFRSA-N 499.611 5.651 0 40 JKAB CCOc1ccc2nc(NC(=N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2c1 2295374 VOPVKRLVMPQGJY-UHFFFAOYSA-N 470.558 5.696 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)C(c1ccccc1)c1ccccc1 2334349 SOSQYUPHRWJFKS-UHFFFAOYSA-N 488.974 8.072 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCCc4ccccc4)n12)C[C@](C)(CC)OC3 2391877 YURXCBFPMXWSLF-DEOSSOPVSA-N 484.716 6.417 0 40 JKAB CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Cl)cc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2 2420375 QYAKQDXAJPJBIS-AREMUKBSSA-N 479.960 5.603 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Br)c3)nnc2-c2ccccn2)cc1 2433575 ZDUBHMRMBKOYOL-UHFFFAOYSA-N 480.391 5.131 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1 2442691 DSLFBARDWJDKNM-KRWDZBQOSA-N 481.021 6.484 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 2444097 SCZXLSMMCHQKKJ-UHFFFAOYSA-N 484.669 6.833 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)c(C)c1 2594470 AQALXQGFVKAGDO-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB COc1ccc(Cn2cc3c(-c4ccc(Cl)cc4)nnc-3c3cc4c(cc32)OCCO4)cc1 2691395 RJCVSJUNAIQPOI-UHFFFAOYSA-N 457.917 5.685 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc(Br)ccc3OCc3ccc(F)cc3)C(=O)O2)cc1 2823481 HAARWQLKJNIARM-FYJGNVAPSA-N 482.305 5.520 0 40 JKAB C[C@@]12Oc3ccc(Cl)cc3[C@@H](NC(=S)N1c1ccccc1)[C@@H]2C(=O)Nc1ccc(Cl)cc1 2962762 QKDWZPLOPYBTCT-LGVFNWMJSA-N 484.408 5.793 0 40 JKAB CCCCCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 3093072 ICRGNQKDFKXDEH-PAIGMYNKSA-N 451.566 6.042 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)nnc1-c1cccnc1 3239530 HYHMDAAORIHHPF-UHFFFAOYSA-N 491.445 5.064 0 40 JKAB Cc1ccccc1NC(=O)c1c(Nc2ccccc2)sc(C(=O)c2cc3ccccc3o2)c1N 3257086 AFUGLFDABAYATE-UHFFFAOYSA-N 467.550 6.612 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1C1CCCCC1 3259808 AZZHWGXHGKBWSN-UHFFFAOYSA-N 471.026 6.152 0 40 JKAB COc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2)cc1Cl 3286127 FEBBVNCCCCNYQF-QHCPKHFHSA-N 451.950 6.183 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3292783 GLXVKUDHMPFTMO-SFHVURJKSA-N 483.597 5.278 0 40 JKAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 3324273 HYXLLHGLEDHXQR-NRFANRHFSA-N 479.882 5.996 0 40 JKAB Fc1ccc(-c2nnc(SCc3cnc(-c4ccccc4)s3)n2C[C@H]2CCCO2)cc1 3363600 FYMTUIZKCVCCFX-LJQANCHMSA-N 452.580 5.679 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)NCc3ccc(Cl)cc3Cl)s2)cc1 3500368 WMVADDWQQUVAFI-UHFFFAOYSA-N 455.392 5.006 0 40 JKAB CO[C@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)CC4=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@H]32)C1(C)C 5119295 HADVFQOSVABMHT-GWIYLSRDSA-N 456.755 7.794 0 40 JKAB CCN(CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C 6078226 AZIFNHKVPGHONQ-UHFFFAOYSA-N 464.679 5.384 0 40 JKAB CCc1cccc2c(SCC(=O)Nc3nc(-c4ccccc4)cs3)nc(-c3ccccc3)nc12 6860556 VHBBGHOCPQCMEE-UHFFFAOYSA-N 482.634 6.714 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2ccccc2)CC1=O 8752231 GKTFYPJLEGNXRG-OAQYLSRUSA-N 455.558 5.425 0 40 JKAB CCOc1cc(-c2cc(OCC)c3c(C)oc(C)c3/c(=N/c3ccc(OC)cc3)c2)ccc1O 8762275 KVCBWKKCNSTYDY-BYNJWEBRSA-N 459.542 6.461 0 40 JKAB biogenic COc1cccc2c1O[C@H](c1ccc3noc(-c4ccc(C)cc4)c3c1)N1N=C(c3ccccc3)C[C@@H]21 8763757 LMGNCNFXXORNDV-JTSJOTPCSA-N 487.559 7.054 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2c(C)cccc2C)CC1=O 8871299 XJBRQRJHOCHCKP-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1cccnc1 8887393 VIKZCSAIGJDRIK-BWKNWUBXSA-N 489.689 5.665 0 40 JKAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 9158792 VVNRXHLRZKJTDX-YGOYIFOWSA-N 463.405 5.309 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC 9161269 SNXSYVUXCXEYEN-HHHXNRCGSA-N 498.579 6.214 0 40 JKAB Cc1cc2oc(C(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)cc(=O)c2cc1C 9194784 BWUJXAMJBZWVMM-UHFFFAOYSA-N 486.911 6.314 0 40 JKAB Cc1c(CC(=O)NCc2ccc(F)cc2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 9199251 QGSDTHKGSHUYPZ-UHFFFAOYSA-N 475.903 6.166 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 9307578 BVGQFVMAYPZTOF-UHFFFAOYSA-N 483.424 6.534 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 9344100 IETQUIBMGGYRPY-UHFFFAOYSA-N 476.532 6.542 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1CCc1ccccc1 9355575 GSHYVDJOCKSQKB-GDLZYMKVSA-N 497.425 7.930 0 40 JKAB Cc1cccc(NC(=O)CSc2cn(CCNC(=O)c3ccc4ccccc4c3)c3ccccc23)c1 9391992 NCSAGAHTIXIXLQ-UHFFFAOYSA-N 493.632 6.264 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccccc1Cl 9402923 IWYVTOFNDRBZKS-UHFFFAOYSA-N 477.005 5.961 0 40 JKAB COc1ccc(NCc2nn3cc(-c4ccc(Br)cc4)c4c3n2CCCC4)cc1 9404789 NKMUPDXIHWPOEO-UHFFFAOYSA-N 451.368 5.522 0 40 JKAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1 9456032 LGBZVHQUKMWLRH-UHFFFAOYSA-N 469.614 6.208 0 40 JKAB Cc1cc(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cc(Cl)ccc3Cl)c2c1 9499126 VXEQAGKZPJQPQX-UHFFFAOYSA-N 455.772 7.731 0 40 JKAB COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)CSc3ccccc3)nc12 9708989 BTKFKVVQXMNZDE-UHFFFAOYSA-N 455.992 5.679 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1 9750972 FRQHWWXRSHXYAO-OAHLLOKOSA-N 483.977 5.014 0 40 JKAB CCS(=O)(=O)c1cccc(C(=O)Nc2sc(C)c(C)c2-c2nc3ccccc3s2)c1 9762054 IILJEKFWEYVLCG-UHFFFAOYSA-N 456.614 5.688 0 40 JKAB COC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccccc2c1=O 9883457 NYBFIWJHZSPOBN-STQMWFEESA-N 499.942 5.395 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 9892213 VOXDUWORLLSFOK-MHVBIBAZSA-N 498.623 5.146 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2C[C@H](C)N(C(=O)C3CC3)c3ccccc32)cc1 10153228 IDJSSKPYYMULNR-RXFWQSSRSA-N 460.599 5.467 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc1 12112472 LGUSVIIPOUOVTI-UHFFFAOYSA-N 491.638 5.764 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3sc(C)c(C)c3c2=O)cc1 12488782 LXOQAKPTGMAZOT-UHFFFAOYSA-N 479.627 5.420 0 40 JKAB Cc1nc2cc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)ccc2n1-c1ccccc1 12556693 OQJSLFFYFCEFRQ-UHFFFAOYSA-N 466.463 5.063 0 40 JKAB CC(=O)N[C@@H](CC(=O)N(Cc1ccc(F)cc1)c1nc(-c2ccccc2)cs1)c1ccccc1 12594725 WCBJZXHTVGJJNS-DEOSSOPVSA-N 473.573 5.750 0 40 JKAB CCOc1cc(C(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)cc(Br)c1OC 12602099 TVSAYFZOFDNBML-QFIPXVFZSA-N 480.362 5.252 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)cc1 12648004 BIOUOANMXLWFEH-UHFFFAOYSA-N 490.698 6.247 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2ccc(-c3nc4ccccc4s3)s2)c2ccccc2)c1 12650134 AGBDDNBTQCISLZ-VWLOTQADSA-N 498.629 7.178 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nnc1-c1ccccc1OC 12754841 SOQYVMPIZLGWQJ-SFHVURJKSA-N 493.614 5.098 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nnnn2-c2cccc(C)c2C)cs1 12809587 NMUMRLZOEQSJFS-UHFFFAOYSA-N 471.011 5.366 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCc3cc(-c4csc(C)n4)ccc32)ccc1Cl 12822554 UHHUXLSJPHMMMP-UHFFFAOYSA-N 490.050 5.005 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)c1C 12907542 UKQYJRPXNAWFRL-LBPRGKRZSA-N 451.470 5.134 0 40 JKAB COc1ccc(CN(C)C(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1F 12978053 SMCGXIYEYVXKID-JOCHJYFZSA-N 454.929 5.008 0 40 JKAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cc1csc(-c2ccc(C(C)C)cc2)n1 12988684 GAUFDUCXJMHUDN-UHFFFAOYSA-N 481.021 5.415 0 40 JKAB CC(=O)N(c1nc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cs1)c1cccc(C)c1C 13001865 SZDJMTHGCZOIII-GZTJUZNOSA-N 463.584 6.070 0 40 JKAB COc1ccc([C@H](CNc2nc(CN3CCC(C)CC3)nc3sc4c(c23)CCC4)N(C)C)cc1 13068839 CUDHGURZSCBGIB-QFIPXVFZSA-N 479.694 5.135 0 40 JKAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@@H](c2cccc(Cl)c2Cl)N1 13305773 LRBNAWHNHXQVHG-OAQYLSRUSA-N 452.366 6.526 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3cc(C)ccc3OC)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609994 GEYKWMUGMUWAAO-UHFFFAOYSA-N 494.638 5.994 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)s3)nc3onc(C)c23)cc1 14018914 YZIHIPHIVVUXGM-UHFFFAOYSA-N 498.564 6.081 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)ccc1Cl 14153398 STDZCWLRILUDIK-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccc(Cl)cc3)cc2)c1 14186173 WNIZCMSRYLXRLF-QGZVFWFLSA-N 475.035 5.877 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=O)c4cccc5c(Cl)cccc45)cc3n2)cc1 14272658 VYJHMASOAPGBPC-UHFFFAOYSA-N 454.961 6.822 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)c2cc(Br)cc(Br)c2OC)cc1 14272917 NSSWNMAPOMXYGM-UHFFFAOYSA-N 471.145 5.039 0 40 JKAB Cc1nnc2sc(-c3ccc(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)cc3)nn12 14279020 MAAJWBLRFDBWOQ-VQHVLOKHSA-N 496.379 6.380 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)[nH]c2-c2ccc(C)cc2)cc1 14358966 QQZGUABJJDFWGF-VWLOTQADSA-N 499.680 6.933 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c1C 14405261 HCBWNLJGAOHFKL-UHFFFAOYSA-N 459.377 6.111 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccn1)N1C(=N2)N(Cc2ccccc2)c2ccccc21 15911142 LWZCLBODMWFSCI-MUUNZHRXSA-N 468.564 6.193 0 40 JKAB O=C(CCC(=O)N1c2ccccc2CCc2ccccc21)N1c2ccccc2CCc2ccccc21 16524857 ZWOOKOFZYFEFOT-UHFFFAOYSA-N 472.588 6.694 0 40 JKAB CCOC(=O)c1c(N[C@@H](NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2 16735307 SHDPPRJFGIRHBO-OAQYLSRUSA-N 486.977 5.101 0 40 JKAB CC1(C)[C@H](C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)CC[C@@]1(C)C(=O)O 16740837 LZOKPFMTLUKPQV-QYBDOPJKSA-N 462.571 5.507 0 40 JKAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c(C(=O)c2ccccc2)c1 17025757 JCSGSPQITKYWGF-OYRHEFFESA-N 490.625 5.145 0 40 JKAB COc1ccccc1NC(=O)C1=CNC(C)=C(C(=O)Nc2ccccc2OC)[C@H]1/C=C\c1ccccc1 17176654 PWUAIOFBJTWJCZ-ZDZITJCTSA-N 495.579 5.372 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1Cl 20233596 FXBIFTHFFDIOQQ-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(OCC)c(Br)c3)sc2c1 20411436 LYKNYORZZCTYHN-UHFFFAOYSA-N 477.380 5.667 0 40 JKAB C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2Cl)cc1 20572297 NRVLOSCDJOQZHH-OAHLLOKOSA-N 490.025 5.818 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(SC)cc1 21005613 SSDREONQRZXDSY-VWLOTQADSA-N 471.582 5.756 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nccn4C)cc3s2)c(C)c1 21085492 ONYQFCNTNZSXHZ-UHFFFAOYSA-N 497.671 5.108 0 40 JKAB CCOc1ccccc1[C@@H]1c2c(C)nn(-c3ccc(C)cc3)c2N=C2C(Cl)=CC(Cl)=CN21 21540824 OJDLJLYNHMIQSA-HSZRJFAPSA-N 465.384 6.539 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22431862 IFZRYEIERIWNHK-XMMPIXPASA-N 485.049 5.728 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)cc1 22705280 YGZCTCZKZIJBQR-HNNXBMFYSA-N 469.368 7.333 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cccc3ccccc23)cc1 22714266 WDVVBNZBUUHFDR-UHFFFAOYSA-N 478.375 7.170 0 40 JKAB C[C@@H](NC(=O)Nc1cccc(Cl)c1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182679 GEWNVDHAGZJTKL-HXOBKFHXSA-N 473.017 5.614 0 40 JKAB CCc1ccc(OCc2nnc(SCc3csc(-c4cccs4)n3)n2CC(C)C)cc1 23989957 PLWRYZUWWPHISR-UHFFFAOYSA-N 470.689 6.553 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607237 WBFADXOPMXQXMM-UHFFFAOYSA-N 485.005 5.313 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(Cl)c(C)c3)CC2=O)cc1 27792628 YVGNIJVRBTYJSJ-LJQANCHMSA-N 475.976 5.606 0 40 JKAB CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)[C@H](c1ccc(OC)cc1)c1c[nH]c2ccccc12 27991412 FRMCNBGGGNBARQ-AREMUKBSSA-N 474.557 5.454 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)ccc3o2)cc1C 32116469 JKIHLFHLKPAEGK-RIYZIHGNSA-N 469.610 6.761 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccccc1OCc1nc(-c2ccccc2)no1 32578777 GIYXZZNRTBTKFO-UHFFFAOYSA-N 450.292 5.330 0 40 JKAB O=C(c1cc(=O)c2cc(Br)ccc2o1)N1CCC(c2nc3ccccc3s2)CC1 32622512 MTBCSYQRNIQYOF-UHFFFAOYSA-N 469.360 5.185 0 40 JKAB CCOC(=O)[C@H]1c2cnc(Nc3ccc(C)c(Cl)c3)n2C(=O)N[C@@H]1c1ccc(C(C)(C)C)cc1 32936467 ANXJJVVYMFCOSC-FCHUYYIVSA-N 480.996 5.845 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(OC)cc3OC)c2c1 32985771 CRMMKCUFNMVPBG-UHFFFAOYSA-N 486.524 5.113 0 40 JKAB CCCCCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccccc5Cl)o4)c(=O)n3n2)cc1 33168351 PZTXNEQTXVVWBX-XQNSMLJCSA-N 492.000 5.848 0 40 JKAB Cc1ccc(-c2nc(Cn3nnc(-c4nc(-c5ccc(OCC(C)C)cc5)no4)c3C)c(C)o2)cc1 33296896 QORNNXBSZAGJHY-UHFFFAOYSA-N 484.560 5.658 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccc(OCC)cc2)cc1OCC 33459495 BMDIQFUINOAXGR-UHFFFAOYSA-N 469.319 5.130 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OC)c1OCc1c(F)cccc1Cl 33741407 BSVOUERDKFDABG-OAQYLSRUSA-N 488.968 5.835 0 40 JKAB COc1ccc(CCN2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=S)cc1 35039753 SLDITQGRJMCERW-BKUYFWCQSA-N 490.433 6.706 0 40 JKAB O=C1N=C(O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1Cc1ccco1 35045423 GKRJYPVBGJJUOF-VCHYOVAHSA-N 499.292 5.263 0 40 JKAB Fc1ccc(COc2ccc(Br)cc2C(=S)N2CCN(Cc3ccccc3)CC2)cc1 35058243 XSVOGZFCADQYJV-UHFFFAOYSA-N 499.449 5.661 0 40 JKAB O=C(CN1CCCC1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 35377324 ZDZGQWWJMSJHCF-JCIKJAKISA-N 468.428 6.212 0 40 JKAB Cc1cc(OCc2nnc(SCc3cc(=O)c4c(C)ccc(C)c4[nH]3)n2C)cc(C)c1Cl 41077334 JSWHFOIQRYPXQL-UHFFFAOYSA-N 469.010 5.415 0 40 JKAB COc1ccc(CCC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cc(C)cc(C)c4)c3)cc2)cc1 49422027 NHPXPTJSQMABQH-UHFFFAOYSA-N 482.584 5.380 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640788 XPUXHQXMVGDLQS-RUZDIDTESA-N 472.637 5.430 0 40 JKAB O=C(Nc1cccc(CSc2ccccn2)c1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 62590165 PXVDGDRGDHJWSC-NBVRZTHBSA-N 493.654 5.025 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1 67689389 YLSRCVQLBPZVEF-UHFFFAOYSA-N 478.017 5.700 0 40 JKAB CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72215187 QIVKARIPPPQGCR-NFBKMPQASA-N 487.666 5.846 0 40 JKAB Cc1c(-c2nc(-c3ccccc3)no2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1ccccc1 73667189 FXOFEZFHTBUKOA-UHFFFAOYSA-N 492.560 5.288 0 40 JKAB COc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccccc4OC)nn32)cc1 100984314 DOLUUPSUDWKTJC-QFIPXVFZSA-N 487.947 5.257 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OCc5ccccc5)cc4)[C@H]3C2=O)cc1 101163346 PQWOEEQMSCRUAP-ULNSLHSMSA-N 490.559 5.625 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(N3C(=O)[C@H]4CC[C@H](c5ccccc5)C[C@@H]4C3=O)c2)cc1 101224418 YCAAKOLDLQEYNF-CJPRTRIKSA-N 495.575 5.497 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3F)CC(O)=C2[C@H]1c1ccc(C)cc1 102642039 OANJXBOGORJHKT-ACSYHNTCSA-N 454.545 7.094 0 40 JKAB CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2C[C@@H](C)C[C@H](C)C2)[C@@H]1c1ccccc1 102651893 KOIUJMIYGWCUPH-XFAGBWLFSA-N 478.687 5.719 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)C2=O)cc1 102734898 XTWMYHIEGIATNO-GMQQYTKMSA-N 484.596 5.824 0 40 JKAB CC(C)c1ccc(N(CC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c2nc3ccccc3s2)cc1 102982558 HPMIYZJQAJCYSQ-DFHRPNOPSA-N 461.675 6.985 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccc5ccccc5c4)cc3)C2=O)o1 106111211 DMICOWGILINEGL-MFKUBSTISA-N 499.544 6.035 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1Cc1ccccc1Cl 106683250 FZKNCZQOBZCHHC-CFRMEGHHSA-N 476.960 6.719 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CN6C(C)=O)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 118917300 CUIHFVBXGFUGAP-NEIGWOEPSA-N 497.720 6.117 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3-c3ccc(Br)cc3)N21 222707503 AEPHQIHAUTZEIC-ZLGUVYLKSA-N 453.409 5.614 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 222709691 UCWZODQARUENPL-VWLOTQADSA-N 497.010 5.270 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 222738541 MPCGIDMVRGKZTI-XMMPIXPASA-N 485.411 5.067 0 40 JKAB O=C(NCc1ccc2ccccc2c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 222784497 OWSGELANTLLPCC-NRFANRHFSA-N 491.440 5.005 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223025665 VKDGPEJVPFKSCY-MHZLTWQESA-N 490.669 5.645 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)ccc2Cl)c(C)c1 223183572 OQRIADOUBWKSNK-GOSISDBHSA-N 483.033 5.737 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 223254940 IZCUPXUAMUSBBK-HSZRJFAPSA-N 459.030 5.530 0 40 JKAB O=C(NCc1ccncc1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223427521 OAICJCGQISWKHS-GDLZYMKVSA-N 498.026 5.754 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 223472674 DKTUUAAQUJMHLL-MXBOTTGLSA-N 498.711 6.606 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)c1 223485993 HHFMWFZHRWUCMG-QHCPKHFHSA-N 478.658 5.686 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccccn1 223552272 VQETXHMRBDZVCL-XZOQPEGZSA-N 491.414 5.672 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223640484 JAGAETISSVZBNF-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 223651461 SSZQOVSSYHHNRI-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 223898616 CSLGYPFMRHSUOB-NRFANRHFSA-N 469.840 5.913 0 40 JKAB Cc1ccc(Nc2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCCCC3)cn2)cc1 224004731 XBWNJIFRRHKOKO-UHFFFAOYSA-N 465.066 6.976 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)c1 224229507 YIBSYZIIAHKKLS-DNQXCXABSA-N 479.436 6.665 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1ccco1 224458086 RSUHLNFOITXWPL-DNQXCXABSA-N 463.006 5.972 0 40 JKAB Fc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Br)cc3)o2)cc1 224509331 LLIQLSMIGXOGCD-GOTSBHOMSA-N 494.389 6.420 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccccc1OC 224576319 ACJSVALGBRQTHV-UHFFFAOYSA-N 456.336 5.688 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 224676422 WOSLXVBOGGFCFF-GOSISDBHSA-N 495.483 5.362 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2C)c1 224686798 HURZFAIMNPMJSJ-UHFFFAOYSA-N 476.520 5.361 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224738406 UWGCNAJIAUYKON-OAQYLSRUSA-N 469.840 5.769 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 224790029 MLUMXVIBPWTOFT-HHHXNRCGSA-N 458.577 5.067 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)c1ccc(F)cc1F 224815095 LGYIQEVQXYNXSO-UHFFFAOYSA-N 492.547 5.435 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)ccc1F 224893038 XSBDVLXPNYNNHK-LOSJGSFVSA-N 460.578 5.766 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCCC2)cc1 224941973 ANYMABLCBHUOQP-UHFFFAOYSA-N 484.021 5.164 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)cc1 224944643 BULOYCZSYOJAIK-UHFFFAOYSA-N 476.330 5.982 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)C 224956091 KGDWJPDNTROLID-HHHXNRCGSA-N 490.619 5.493 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224969379 DGNCXNAJSVFMIZ-OAHLLOKOSA-N 471.812 5.278 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1C 225266624 XDCHJILDGLYLQW-FTJBHMTQSA-N 491.661 5.151 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 225270260 UQKCYXGANNFVOH-LSDHHAIUSA-N 471.812 5.358 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 225284725 WJRGYDHVRNMRAA-ROUUACIJSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 225300743 ZWMHJSTZCBCQIQ-MSOLQXFVSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225377676 WNZPGPBHFLRZFO-IRXDYDNUSA-N 497.488 5.567 0 40 JKAB CC1CCN(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)CC1 225437101 CGIYITLFABYDNG-UHFFFAOYSA-N 451.680 5.624 0 40 JKAB C[C@@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccccc4F)CCCCC3)cc2)C1 225545604 FDYAFCPUPHGYOZ-JOCHJYFZSA-N 452.614 6.167 0 40 JKAB O=C(Nc1ccc(OCCCN2CCOCC2)cc1)C1(c2ccc(Cl)cc2)CCCCC1 225551267 QQBWEIRHNGGVAY-UHFFFAOYSA-N 457.014 5.282 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1 225581933 ZZWWJUROJPAUDW-RRPNLBNLSA-N 487.673 5.698 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 225582321 UEWFQNJAKWKQBQ-YKSBVNFPSA-N 475.098 6.243 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 225729062 UVJOESLSSBNLJM-SANMLTNESA-N 495.088 5.844 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225742792 YSZQBZUQALDNPQ-MUUNZHRXSA-N 456.630 5.258 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)c2cccnc12 225864397 IPYNIJFPHXAWPQ-UHFFFAOYSA-N 457.401 7.171 0 40 JKAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc(OC)c(C)c1 225865860 OWDNPRSLJFPSSH-JOCHJYFZSA-N 472.994 5.339 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C(C)C 245053655 PFCFRMQQLQHNMO-UHFFFAOYSA-N 466.994 5.665 0 40 JKAB CCc1ccc2c(c1)[C@H]1O[C@@H](CC(=O)NS(=O)(=O)c3cccc(Cl)c3C)CC[C@@H]1C(C)(C)O2 257268818 MNHZSRPWJBTEJT-YIGJPRQDSA-N 492.037 5.113 0 40 JKAB CC(C)CN1C(=O)C2(CCN(C(=O)c3cc4ccccc4[nH]3)CC2)C[C@H]1Cc1cccc(F)c1 257339625 ZCNWKDKISYQXSZ-HSZRJFAPSA-N 461.581 5.029 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1cc2c(ccc3ccccc32)o1 408618421 JKRWGIHBTVMJNO-UHFFFAOYSA-N 476.941 6.293 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 408637263 YZLWVBDRQKFAJQ-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(C)c2)cc1 408675081 QWMOSLRJGGRCEM-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)c2c1 408684223 OKQVMKKRRZTBNT-UHFFFAOYSA-N 485.971 5.588 0 40 JKAB Cc1cccc2c(C(=O)Nc3cccc(C(=O)N4CCCCCC4)c3)cc(-c3ccccc3)nc12 408689344 YONWPLDTCRSMPP-UHFFFAOYSA-N 463.581 6.479 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(F)cc2)n1 408693972 GIMRZXQCSYLORM-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc(F)cc2)nc1-c1ccc(Br)cc1 408695645 RTUYJEPTYSHNHF-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 408735571 SWCWEPSANWZCMT-UHFFFAOYSA-N 484.481 7.627 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2cccc(Br)c2)C1=O 408803158 LWCVUHCJVRXTQW-CVMPDPLCSA-N 456.429 6.503 0 40 JKAB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2sc3cc(C)ccc3c2Cl)c(C)c1 408841641 GAOBKMGKIMVNEX-UHFFFAOYSA-N 488.996 6.380 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)cc1 408918840 PQOXHUIUCRMPJE-ZCOIRKDISA-N 488.381 5.379 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OC(=O)c1ccccc1 409023662 AXWURXWOLLKDMF-HAVVHWLPSA-N 469.537 5.947 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Br)cc3C)nnc2-c2ccncc2)c1 409108675 YKCASOMZQWCCKU-UHFFFAOYSA-N 494.418 5.439 0 40 JKAB Cc1cccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)c1C 409113120 IALJDEYYLLNZGJ-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB CCCc1sc2nc(SCCCc3ccccc3)n(-c3ccc(F)cc3)c(=O)c2c1C 409116163 OOGIKCWBLQKTGL-UHFFFAOYSA-N 452.620 6.572 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 409117775 PDCWAJRUCLNPJL-UHFFFAOYSA-N 476.520 5.410 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2cccc(C)c2C)cc1 409121397 ZJTGFUOGIVGDNW-UHFFFAOYSA-N 484.621 6.113 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1CCCc1ccccc1 409129237 KNAPWKCBNMEPML-STZFKDTASA-N 458.366 6.923 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21)N1CCCC1 409132004 OBSXWXBNMBWVSV-XKZIYDEJSA-N 479.989 5.154 0 40 JKAB COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OCc1c(F)cccc1Cl 409207679 XDUOVAAGFXUJKR-CIAFOILYSA-N 466.896 5.160 0 40 JKAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 409227135 PFBGTDFXBCPNGM-KGENOOAVSA-N 465.347 5.484 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(C)c(C)c1 409345115 KLNUWANFMDKSGQ-UHFFFAOYSA-N 460.603 5.686 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)cc1 409346062 MIJZFNGXTKLFNW-UHFFFAOYSA-N 499.851 6.209 0 40 JKAB CC[C@H](C)N=[S@](=O)(O)c1ccc(S(=O)(=O)N(Cc2ccccc2F)C2CCCC2)cc1 409415954 TZCIMJSPJQGVGL-KRWDZBQOSA-N 468.616 5.058 0 40 JKAB CCC(C)(C)c1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(F)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264557 HAEHLZFRCDDOCM-HIGZBPRKSA-N 456.554 5.910 0 40 JKAB Cc1cccnc1CN1CCC[C@@H]1c1csc(NC(=O)c2cccc(Br)c2)n1 585268760 DEORGIAMSRBWBC-LJQANCHMSA-N 457.397 5.198 0 40 JKAB Cc1cccc(C(=O)N2CCC[C@@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)c1 586014943 MYPHCGJZAHWNFB-GOSISDBHSA-N 458.402 5.067 0 40 JKAB Cc1nc2ccc(C(=O)N3CCC4(CCCCCOc5ccc(Cl)cc5C(=O)NC4)CC3)cc2[nH]1 618018088 SUCIHUFBNNFNOK-UHFFFAOYSA-N 495.023 5.130 0 40 JKAB COc1ccnc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)c1 643573488 GLBUNOJIJBTREB-UHFFFAOYSA-N 479.665 5.076 0 40 JKAB CCN1CCCCN(C(=O)COc2ccc(Cl)cc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582635 CGRFQWGLHZLPRL-QFIPXVFZSA-N 487.040 5.297 0 40 JKAB CN1CCCCCCN(C(=O)c2ccc3ncccc3c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583708 GCBPHJQXIGQHEJ-IAPPQJPRSA-N 485.628 5.713 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2-c2ccccc2)cc1 648165 HWWWZYHMZWLEEV-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 865709 MYROBHIBQCDNCN-WFASDCNBSA-N 471.302 5.620 0 40 JKAB Cc1cccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1 884941 RAUDJSMTXAFIRL-UHFFFAOYSA-N 485.609 5.581 0 40 JKAB O=C(NC[C@H]1CCCO1)[C@H](c1cccs1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)C1CCCC1 885865 HBRNDEAZLXQRJO-BWKNWUBXSA-N 477.630 5.165 0 40 JKAB Cc1ccccc1OCc1nnc(S[C@@H](C)C(=O)Nc2c(C)cccc2C)n1-c1ccccc1 898756 CVYHHUOJBRUHNO-NRFANRHFSA-N 472.614 5.891 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCc3ccccc3)cc2c1 931515 TZJUIGIHRSCELH-UHFFFAOYSA-N 473.617 5.403 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccccc3F)cc2c1 1327195 MWPBXXCITWVLSM-UHFFFAOYSA-N 457.549 5.815 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccccc3F)cc2c1 1335612 MQDFCVOOFNJMNL-UHFFFAOYSA-N 479.939 5.954 0 40 JKAB Cc1ccc(C)c(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NCc2ccco2)c2ccccc2)c1 1365011 ABYIKXPMJHBVSR-XMMPIXPASA-N 473.598 5.674 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 1375517 IRZITSZQQZHHKE-DEOSSOPVSA-N 474.609 5.059 0 40 JKAB CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1C[C@@H](c1ccccc1)S[C@H]2c1ccccc1 1755752 YCAXOZNSFVNYDO-URXFXBBRSA-N 479.667 7.029 0 40 JKAB Cc1ccc(C(C)C)c(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 1818043 AUWRJSZZISIIHO-UHFFFAOYSA-N 489.059 7.788 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(Cl)cc1Cl 1858158 OSFXMTIDEGMFPE-UHFFFAOYSA-N 462.324 5.739 0 40 JKAB Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccccc1Br 1876349 UAIIXWONDCZHGD-UHFFFAOYSA-N 462.459 7.173 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nnc(C3CCCCC3)s2)ccc1OCc1ccc(Cl)cc1 1904340 LPPHDLQXKLTHCM-GXDHUFHOSA-N 484.021 6.479 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1 1953761 NGEMVBWVIOFWPE-UHFFFAOYSA-N 492.790 5.810 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1 2063407 GCXUFCGHDGMIQZ-UHFFFAOYSA-N 451.320 6.135 0 40 JKAB CCCCCCOC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 2068365 ULIVWRVZDBVFDK-XQOSCOKLSA-N 479.576 5.820 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(CC)cc3)nc3ccccc23)sc(C)c1CC 2083793 ISKQUAFNZDQSHH-UHFFFAOYSA-N 472.610 6.826 0 40 JKAB CCOc1ccc2c(c1)-c1c(c(-c3ccccc3)c(-c3ccccc3)sc1=S)C(C)(C)N2 2361801 YAYPXYXSWJADFA-UHFFFAOYSA-N 455.648 8.538 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2c(C)ccc(C)c2C)cc1 2368142 WNPBYFJCCVZEAT-UHFFFAOYSA-N 456.586 6.247 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccc(C)cc2)cc1 2450514 WVNGYFROEDWZDX-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB Cc1ccc(Nc2nc(CSc3nnc(-c4cc(Cl)ccc4Cl)n3N)cs2)cc1 2651969 WPJVFRZQJHESTI-UHFFFAOYSA-N 463.419 5.767 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)c1C 2661230 BQGKRRYFOGNEAX-UHFFFAOYSA-N 479.627 5.246 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1 2699353 RYCWYTYCGHLIEA-UHFFFAOYSA-N 499.658 5.416 0 40 JKAB COC(=O)c1ccc(N[C@H](NC(=O)OCc2ccccc2Cl)C(Cl)(Cl)Cl)cc1 3066295 DMVZDDWMWMUSFK-MRXNPFEDSA-N 466.148 5.161 0 40 JKAB Cc1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2cc(C(F)(F)F)ccc2Cl)n1 3206230 CIOSKPNDAWIOSG-UHFFFAOYSA-N 450.194 6.037 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2cc(C)ccc2C)c1 3259653 XIGXEHLNFUWMFY-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB Cc1ccc(NC(=S)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccccc5)nn24)CCCC3)cc1 3263959 BRONXIBXAUSJET-UHFFFAOYSA-N 497.067 7.556 0 40 JKAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(-c2ccccc2Cl)nc2ccccc12 3275485 DOQWBLMBFAIAQE-UHFFFAOYSA-N 456.885 5.008 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 3276351 SCSMNORTKGAUFF-UHFFFAOYSA-N 478.854 5.907 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)c2ccc(OC(F)F)cc2)nnc1-c1ccncc1 3291908 TZXQRLSBKUNCTK-UHFFFAOYSA-N 486.931 5.868 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)s3)nc2-c2ccc(C)cc2)cc1 3314547 IKVNDACTXTXOTR-UHFFFAOYSA-N 452.004 6.512 0 40 JKAB CCCN(CC(=O)Nc1ccc2c(c1)c1ccccc1n2CC)S(=O)(=O)c1ccc(C)cc1 3339122 SGHJYWLRBQZQEF-UHFFFAOYSA-N 463.603 5.162 0 40 JKAB Oc1nc(CSc2nc3ccccc3s2)nc2c(Br)cc(Br)cc12 3349433 GZMQCXGJQHLPAY-UHFFFAOYSA-N 483.210 5.762 0 40 JKAB Cc1ccc(-n2nc(C)c3c(C(=O)OCc4csc(C)n4)cc(-c4ccccc4)nc32)cc1 3354684 VPKLUZIAXZEZKX-UHFFFAOYSA-N 454.555 5.826 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)NCc1ccccc1 3361516 WTRXHJBIVMZPNK-UHFFFAOYSA-N 493.430 5.164 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 3405061 WSTPCTGHVDLHFE-FOCLMDBBSA-N 480.967 6.460 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)Nc3cccc(Cl)c3)cc2c1 6193369 TWAVLVDUUULOAP-UHFFFAOYSA-N 487.069 5.121 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1 6195422 OOVSVQXOXKDRLN-UHFFFAOYSA-N 489.572 5.412 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1 8386113 ALFRLEOUXZLICW-UHFFFAOYSA-N 487.581 5.690 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)o2)c1 8445888 SXKOTVBXQMWUGX-UHFFFAOYSA-N 463.946 5.660 0 40 JKAB CCOc1ccc([C@H](CCc2ccccc2)NC(=O)c2ccc(OC)c(OC)c2)cc1OCC 8497562 XDBAGEKUKUYJDS-QHCPKHFHSA-N 463.574 5.605 0 40 JKAB COc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)cc1 8594513 RBSVGLZUAZRUSA-UHFFFAOYSA-N 491.975 5.231 0 40 JKAB aggregator CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2cccc(OC)c2)cc1 8595844 IPJFMMUNGFVXQN-HSZRJFAPSA-N 459.527 5.073 0 40 JKAB aggregator Cc1cccc(C)c1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccccc1 8608605 OSPFDDQWDKGQTQ-UHFFFAOYSA-N 462.596 5.755 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCCOc3cc(C)cc(C)c3)CC2=O)c1 8753446 GRLATLJAQFVRJZ-JOCHJYFZSA-N 499.611 5.660 0 40 JKAB CCOc1ccc([C@@H]2CN3C(=O)c4c(ccc(OC)c4OC)[C@@H]3c3[nH]c4ccccc4c32)cc1OC 8790099 APDXECHAEWISLU-UZTOHYMASA-N 484.552 5.283 0 40 JKAB biogenic COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3cccc(C)c3)CC2=O)c1 8871400 YDTMBVPECZERLN-NRFANRHFSA-N 455.558 5.343 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OCc4ccccc4Cl)cc2)N3)C1 8928049 WGAHODUWFBDLAV-QFIPXVFZSA-N 453.995 5.787 0 40 JKAB O=C1OC(c2cccc(I)c2)=N/C1=C\c1ccc(OCc2ccccc2)cc1 8935245 IBPLTXDBSNCONP-BKUYFWCQSA-N 481.289 5.215 0 40 JKAB CC(C)c1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc12 8967629 LEOMXTDTGZJSLL-UHFFFAOYSA-N 479.627 5.493 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CCS(=O)(=O)C1 8995568 YUEGZABLFRKARJ-LJQANCHMSA-N 464.370 5.083 0 40 JKAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)c(C)c3)nn12 9064560 BAMDOWWSBJMMKY-UHFFFAOYSA-N 472.599 5.004 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(-c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)cs2)cc1 9119864 MJLJIWVBPZTAJJ-UHFFFAOYSA-N 459.571 5.495 0 40 JKAB Cn1c(Cc2cccs2)nnc1SCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9126403 CZOUQAPHPVFLAS-LJQANCHMSA-N 498.033 5.184 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1 9142423 FXVKWWSDOYLVCD-UHFFFAOYSA-N 463.990 6.454 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)ccc1OCCC(C)C 9192458 VCPGWAJCTGKJCY-SANMLTNESA-N 484.552 5.680 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@H]2c2ccc(Cl)c(Cl)c2)cc1 9242993 LGOZQVJJCBVELZ-RUZDIDTESA-N 494.378 5.886 0 40 JKAB C[C@]12COc3ccccc3[C@H]1c1sc(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)c1SC2 9244767 CUEWOWLQTMTWER-PGRDOPGGSA-N 492.544 5.204 0 40 JKAB CC(C)CC[C@@]1(CCNC(=O)C[C@H](c2ccc(OC(C)C)cc2)C(C)C)CCOC(C)(C)C1 9267096 QLJFTIQGFQFREN-LITSAYRRSA-N 459.715 7.121 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2-c2ccccc2)cc1 9308885 NCFTXBUTHOMEQS-UHFFFAOYSA-N 458.587 5.797 0 40 JKAB COc1ccccc1[C@@H]1Oc2ccc(C)cc2C2=C1[C@@H](c1ccc(C)cc1)n1nc(SC)nc1N2 9345633 IRRHRHJRYHZDEU-FTJBHMTQSA-N 482.609 6.185 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccc(OC)cc3)Nc3nc(NC(=O)CCc4ccccc4)nn32)cc1 9345927 UPEYXADYXVQUMX-RPBOFIJWSA-N 483.572 5.013 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3ccoc3C)n2Cc2ccccc2)c1C 9414953 PCRMTSLZOWGYNY-GOSISDBHSA-N 462.575 5.406 0 40 JKAB CC1(C)C(c2ccccc2)=NN(c2ccc(CNc3ccc(Cl)cc3)cc2)[C@@H]1c1ccccc1 9427391 UXOUBPCFTWNYRX-GDLZYMKVSA-N 466.028 7.944 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9510533 OBLCGNLNUABMDY-HXUWFJFHSA-N 485.323 5.935 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(Cc5ccccc5)CC4)ncnc32)cc1 9531099 ZSOPKBGGTZBMIQ-UHFFFAOYSA-N 475.596 5.418 0 40 JKAB Cc1c(Cl)cnc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)c1Cl 9602308 RVLOTMDCPYURLW-UHFFFAOYSA-N 498.823 5.586 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N(C)Cc1ccccc1 9606459 AFCBUFLPSYYGKX-IBGZPJMESA-N 476.577 5.125 0 40 JKAB C[C@H](Sc1ncnc2c1cnn2-c1ccccc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9634265 RFFNSQPHWRTUJE-HNNXBMFYSA-N 482.594 5.634 0 40 JKAB CS(=O)(=O)c1ccccc1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2 9712669 SJUZAIHZHXPEFB-UHFFFAOYSA-N 468.625 5.559 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(-c4ccncc4)n3-c3ccc(OC)cc3)cs2)cc1 9795660 SKOMZFSCXROIEV-UHFFFAOYSA-N 487.610 5.762 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(Cl)ccc32)cc1C 9856221 NYZJHGPHOPFHRU-UHFFFAOYSA-N 462.908 5.281 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 9892125 BJRYGQGBLKIQRG-CYBMUJFWSA-N 490.448 5.877 0 40 JKAB Cc1ccc(Nc2nc(NCC(=O)Nc3ccccc3F)nc(Nc3ccc(C)cc3)n2)cc1 9908052 VTKXPYNSPBXFMX-UHFFFAOYSA-N 457.513 5.165 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1ccc(OCc2ccccc2)cc1 10021562 JZTQCAOPXPJZQJ-GOSISDBHSA-N 471.586 5.373 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3Oc3ccccc3)c2)cc1 10314966 QQXXXWLIUZQZCO-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB Cc1cccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c1C 10339143 LRUWGYKZWQPFKB-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB CCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCc4cc(OCc5ccc(F)cc5)ccc4[C@@H]3CC[C@]12C 11865804 IYDDXZIYBLCCFG-ZYDWWTBCSA-N 464.621 7.363 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)o1 12363719 QKPFSLUFBJMPHS-JAIQZWGSSA-N 496.928 5.282 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccccc21)c1ccc(-c2ccccc2)cc1 12376966 NOJNFAAIIPGXNR-GDLZYMKVSA-N 451.497 5.500 0 40 JKAB COc1cccc(CN(C)C(=O)CSc2nc(-c3cccs3)nc3ccccc23)c1OC 12424665 NERYUAFHVOWDAX-UHFFFAOYSA-N 465.600 5.126 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(C(C)(C)C)cc3)=Nc3ccc(Br)cc32)cc1 12486430 AVLADOYUCGQACS-UHFFFAOYSA-N 476.418 6.579 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)Sc1cc(C)c3cc(C)cc(C)c3n1)oc1ccccc12 12546929 CRFOVIONCMFVHL-SFHVURJKSA-N 470.594 7.187 0 40 JKAB Cc1ccc(-n2nc(C)c3c(C(=O)NN4[C@@H](C)CCC[C@H]4C)cc(-c4ccccc4)nc32)cc1 12563550 QMZIEJWSZCFWDM-BGYRXZFFSA-N 453.590 5.612 0 40 JKAB COc1ccccc1N1CCN(Cn2c(COc3ccc(Cl)cc3)nc3ccccc32)CC1 12564987 VCTYYTHBOVEVJS-UHFFFAOYSA-N 462.981 5.057 0 40 JKAB Cc1ccn2c(=O)cc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)nc2c1 12567755 WHMAGJBYQTUMCU-UHFFFAOYSA-N 451.621 5.044 0 40 JKAB CC(C)(C)C1CCC(C(=O)O[C@@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)CC1 12604164 MIYRXSMKZWTVAP-RWWKDMOOSA-N 495.969 7.434 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)c3ccccc3n2)cc1OC 12657520 BRMXLFJDQCEFHB-SPEDKVCISA-N 476.573 5.017 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(C3CC3)n2Cc2ccccc2)cs1 12675843 STHKEDDSLUEPEQ-UHFFFAOYSA-N 475.643 5.946 0 40 JKAB Cc1c(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cccc1-c1nc2ncccc2o1 12857308 CEVCTXVQBQOBRG-UHFFFAOYSA-N 463.415 6.729 0 40 JKAB Cc1ccc(CN2N=C(c3ccc(Cl)cc3)C[C@@H](c3cccc(Cl)c3Cl)C2=O)cc1 12954688 ZBBCUGITODOFGT-FQEVSTJZSA-N 457.788 6.876 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc(C)ccc2OC)cc1 13025535 RRZAXTORBUEQEZ-SANMLTNESA-N 476.573 5.442 0 40 JKAB Cc1ccc(NC(=O)CN(C)[C@@H](C)C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1 13038985 GODLZKPGIKRJKP-IBGZPJMESA-N 472.614 5.093 0 40 JKAB CCCc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)cc1 13039115 IKEWHHPZNLYFMT-FQEVSTJZSA-N 475.610 6.107 0 40 JKAB O=C(COc1ncnc2scc(-c3ccccc3)c12)Nc1ccc(OCc2ccccc2)cc1 13133896 BXBCEDMJBRYWOU-UHFFFAOYSA-N 467.550 5.955 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O 13494559 XKUJTQSPFIHHND-DEOSSOPVSA-N 472.637 5.082 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O 13495921 QVINCDDXZIOUJN-VWLOTQADSA-N 486.664 5.473 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1C 13646861 ZPLWQVWKSPCPRU-UHFFFAOYSA-N 480.586 5.150 0 40 JKAB c1ccc(-c2nc3sc4c(c3c(-c3ccccc3)c2-c2nc3ccccc3s2)CCCC4)cc1 14017534 YTXYGUVCZZDHBV-UHFFFAOYSA-N 474.654 8.786 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@@H](C(=O)N3CCCCC3)c3ccccc3)o2)cc1 14071405 WYIOUPNRLOFIGH-JOCHJYFZSA-N 450.608 5.429 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)c1C 14076763 SDNHGAYPDUKCKM-QZTJIDSGSA-N 491.617 5.116 0 40 JKAB C[C@@H](Nc1nc(CSc2ccccc2)nc2sc3c(c12)CCC3)c1cccc(S(N)(=O)=O)c1 14241628 PLRSENIEMBNQFW-OAHLLOKOSA-N 496.683 5.293 0 40 JKAB CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 14274537 OZUXMFUFUFZZPK-OIOXUXFSSA-N 489.424 6.999 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)c2C(N)=O)C1 14276548 NKUYQUBKPMUXKC-JBNJFFQFSA-N 476.067 5.178 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)COc1ccc(Br)cc1 14278510 YZALBHDAGINNID-UHFFFAOYSA-N 479.378 5.632 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 14279166 FYRXFZFCAUBVTN-UHFFFAOYSA-N 499.998 5.717 0 40 JKAB O=c1[nH]c2ccccc2n1CCCSc1nnc(-c2ccccc2Cl)n1C1CCCC1 14847752 JPOMUUQVKJOSBR-UHFFFAOYSA-N 453.999 5.539 0 40 JKAB CCOc1cc(/C=C2\CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)ccc1OCC(C)C 15544547 TUANGYUPPXUDNX-GZTJUZNOSA-N 458.480 5.793 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccccc4Cl)cc2)N3)C1 15946381 RGMLTRLRMBECDE-QFIPXVFZSA-N 482.005 5.816 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCC[C@H]3C)sc3c2CC[C@H](C)C3)cc1 15946849 ZLYZFZWAWPZMOA-ZWKOTPCHSA-N 469.651 5.337 0 40 JKAB CCOc1ccc(CCNC(=O)CSc2nnc(Nc3ccc(C)cc3C)s2)cc1OCC 15982412 HOZKKSSHXRLHGF-UHFFFAOYSA-N 486.663 5.147 0 40 JKAB CC(C)(C)[C@@H]1CC[C@@H]2c3c([nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@@H]2C1 17221535 ABGJUPJVFXHECK-PRTDMIOVSA-N 461.005 6.654 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)Cc2ccc(Cl)cc2Cl)cc1 20012415 QLZAEUAODLBHOK-UHFFFAOYSA-N 499.366 5.410 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2cc(-c3ccc(CO)o3)ccc2Cl)c(Br)c1 20144451 GVFZLJNSKYNXJN-UHFFFAOYSA-N 464.743 5.489 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)NCCSCc1ccc(Cl)c(Cl)c1 20454088 QBZDPGUVZXUKOW-UHFFFAOYSA-N 469.286 6.583 0 40 JKAB CCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)c1 20528958 DCHMCELSHFZMJW-UHFFFAOYSA-N 458.002 5.076 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc(F)cc2)[C@H]3c2ccc(OCC)cc2)cc1 21487055 MLKPANUBHKBZBM-NWOZGMPVSA-N 498.598 7.060 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc(Br)ccc2Cl)CC1 21578062 CQFNKGQQOQQECN-UHFFFAOYSA-N 499.236 5.457 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 22274887 AKWCOJBBZYPPOP-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB COc1cc(NC(=O)c2cc(Cl)cc(Cl)c2OC)ccc1N1C(=O)c2ccccc2C1=O 22707317 RJSMKMRRSGQUOM-UHFFFAOYSA-N 471.296 5.064 0 40 JKAB Cc1ccc(NC(=O)c2sc(-c3ccccn3)nc2C)cc1S(=O)(=O)Nc1ccccc1F 22744107 UFSUUVPBWKEHNP-UHFFFAOYSA-N 482.562 5.014 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1c(-c2ccccc2)csc1C(=O)NCc1ccccc1 23125993 DKKKTDFXTIHCMX-UHFFFAOYSA-N 480.586 5.309 0 40 JKAB Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc4cccc5c4c3CC5)cc2)n1 24023392 RVJDWTCIJBVFCJ-UHFFFAOYSA-N 485.613 5.181 0 40 JKAB CCCCC1=N[C@H]2Sc3c(SCc4c(Cl)cccc4Cl)ncnc3[C@H]2C2=C1CCC2 26464397 RXUVPASBVRSSPB-KNQAVFIVSA-N 476.498 7.716 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4cc(C)ccc4nc3Sc3ccccc3)C(=O)O2)cc1 27572932 SZDYUDYXQDUBRY-LFVJCYFKSA-N 452.535 6.048 0 40 JKAB COc1ccc(-c2nc(CCNC(=O)c3oc4ccc(Br)cc4c3C)cs2)cc1 27994964 QTYYUZUWGKIJLG-UHFFFAOYSA-N 471.376 5.608 0 40 JKAB C[C@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N(C)Cc1nc2ccccc2c(=O)[nH]1 29451197 VPXDMRZXWXXXGE-QGZVFWFLSA-N 457.965 5.168 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Cl)c(Cl)c3)cc2)cc1 30750921 DTZMSSJOOCYEDY-UHFFFAOYSA-N 495.453 5.975 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c(C)c1 30751319 PYLTWWCVNHCGQK-IBGZPJMESA-N 471.022 5.865 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)NC4CCN(Cc5ccccc5)CC4)c(C)c3cc2c1C 30819231 RKQNVTJSJBSQRP-UHFFFAOYSA-N 472.585 5.178 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c2ccccc12)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32719049 YZAKSAJRNXHBAM-XMMPIXPASA-N 497.620 5.914 0 40 JKAB Cc1nc(NC(=O)c2c(Cl)c3cc(Br)ccc3n2C)sc1-c1ccccn1 32915833 JMKQJLIXLOJEGZ-UHFFFAOYSA-N 461.772 5.673 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)o1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 32945305 GAVGLMKZXLMMBS-UHFFFAOYSA-N 476.583 5.034 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 38754102 UMBKRXVGCAUSLU-JOCHJYFZSA-N 472.994 5.554 0 40 JKAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 38772260 AIAGIBPJBSJNBP-NRFANRHFSA-N 466.603 5.436 0 40 JKAB Cc1cccc(-c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)c1 44321069 PODLLOHYBJRFAM-LJAQVGFWSA-N 477.560 6.196 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)Nc3ccccc3O)CC2)c1 57286416 HRCFQAWJSSDARJ-SANMLTNESA-N 457.574 5.040 0 40 JKAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(Br)cc1F 59176492 KVDIXTYZPBZYHJ-UHFFFAOYSA-N 493.402 5.126 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C(=O)N1c1cccc(Br)c1 59418730 ZZUKYHUZOJKSIT-ZRDDSIGQSA-N 464.746 5.196 0 40 JKAB Cc1ccccc1NC(=S)NC[C@@]1(C)C[C@@H](NC(=S)Nc2ccccc2C)CC(C)(C)C1 59461421 ZOZPNNFMJYPOLN-FNZWTVRRSA-N 468.736 6.161 0 40 JKAB CN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)c1cccc(Cl)c1 67216510 FTTXXAMJLXLCSH-UHFFFAOYSA-N 476.410 5.509 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1cccc(Cl)c1F 67292451 VISMHICUKMCXOF-MRTYKACHSA-N 479.733 5.129 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(Cl)cc3F)nc3ccsc3c2=O)cc1C 67689991 MAMWGUWEDOLCQO-UHFFFAOYSA-N 488.009 5.646 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)CN3CC=C(c4c[nH]c5ccccc45)CC3)n2)c1 89435000 UIBHRAHJGJOISK-UHFFFAOYSA-N 474.586 5.036 0 40 JKAB O=C(O)C(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc2ccccc2n1 95950280 JHCFVQUBAHOLRH-HMMYKYKNSA-N 451.507 5.343 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(CC(=O)NCc3ccccc3)[C@H](c3ccc(F)cc3)C2=C(O)C1 100141924 QNKVGXRROVVKLH-GDLZYMKVSA-N 483.587 6.408 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)N5c6ccccc6NC(=O)C5(C)C)(C4)C2)C3)cc1 102250099 SSUZLCQCKATQIH-ZLBTVSDASA-N 486.612 5.140 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2 103078051 AENMTDXXIDBXFC-JZJYNLBNSA-N 496.538 6.055 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)NCc3ccco3)n2[C@@H]2CCCC[C@H]2C)cc1 104010185 HVPWRVJSIBQYPR-CBGDNZLLSA-N 454.596 5.095 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2Sc2ccc(Cl)cc2)C1=O)N1CCCC1 106770331 RZNUPVLRWQOSSR-UYRXBGFRSA-N 458.992 5.150 0 40 JKAB Cc1c(OCc2nnc(SCc3ccc(Br)cc3)n2C)ccc2ccccc12 108217825 AZUOZEOCCVQKSF-UHFFFAOYSA-N 454.393 5.911 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)Cc2ccccc2)c(C)c1 108263784 ZDRJHHZFMQAVDD-UHFFFAOYSA-N 478.658 5.873 0 40 JKAB CC[C@]12C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1C(C)=C(CC[C@@H](C)CNC(C)=O)O2 118915928 XDYAORUBBXVCPQ-OBQZVIJJSA-N 483.737 6.542 0 40 JKAB CCOP(=O)(OCC)[C@H]1C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O 118924058 PAGAUXDBGHRKRS-DMRDWKPJSA-N 452.572 5.760 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 138835847 KIJYMQJTSQGBFF-DOTOQJQBSA-N 477.775 5.546 0 40 JKAB CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C[C@@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1 141903019 ZBGXUVOIWDMMJE-GYOFTEFUSA-N 492.591 5.630 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)c(Br)c3)C2=O)cc1 214502453 AWTYRDHHMITANH-OEAKJJBVSA-N 494.410 6.573 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC[C@@H](C)C4)cc3)cc2)c1 216269548 HOFXAVFGONYDTR-OAQYLSRUSA-N 491.657 5.588 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2cccc(Cl)c2C)cc1 222758341 AABGDUNVMPINJK-UHFFFAOYSA-N 493.028 5.622 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2ccc(C)cc2)cc1 222841768 YKQKMWNKNNCOGZ-UHFFFAOYSA-N 488.609 5.059 0 40 JKAB CS(=O)(=O)N(CCCC(=O)NCc1cccc2ccccc12)c1cc(Cl)ccc1Cl 222859103 ZBXRBRZSAVSXEP-UHFFFAOYSA-N 465.402 5.009 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 222940502 WLRNDCRXJGTTLQ-HNNXBMFYSA-N 485.452 5.698 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 223021602 URRSJSVXLJXOTC-INIZCTEOSA-N 451.394 5.013 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1Cl 223223991 KEWIXJCULRJMJG-VWLOTQADSA-N 483.439 5.621 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)cc(C)c1 223686243 INRBMTJMVUPZRP-LXFBAYGMSA-N 490.619 5.376 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(OC)cc2)cc1 223828552 YSPGQNJDEPEQQW-UIOOFZCWSA-N 470.598 5.457 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 223938797 PEFWBENYHMBJEV-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)C 224152815 JVHXRVHJSQZRBK-MUUNZHRXSA-N 486.656 5.664 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 224278987 MCOKOZXIVANVPE-SANMLTNESA-N 463.021 5.357 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C(=O)OC)cc1 224354055 MYPLLYPUQDTAIX-IZZNHLLZSA-N 482.609 5.398 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1ccncc1 224359282 UTJUYGOJUUVDBO-IZLXSDGUSA-N 481.669 6.244 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 224368070 FSAFTVSGTNUDHY-QHCPKHFHSA-N 477.045 5.579 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cc(Br)cs2)N1c1ccc(Cl)cc1 224454005 IMNJPMKOBTWEFP-DLBZAZTESA-N 450.814 5.736 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cc(Br)cs2)N1c1ccc(Cl)cc1 224454053 IMNJPMKOBTWEFP-IAGOWNOFSA-N 450.814 5.736 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1COc1ccccc1C(C)C 224567742 BWAJFSHWOGNIEU-UHFFFAOYSA-N 453.966 6.702 0 40 JKAB C[C@H](CNC(=O)c1ccc(CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1)c1ccccc1 224716588 UZNYTBULNQJLHG-GOSISDBHSA-N 490.547 5.205 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1Br 224730875 QDKGISZRWSCLAS-IBGZPJMESA-N 489.454 5.203 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224867987 URRRMXKJWOIJNU-GDLZYMKVSA-N 468.641 5.545 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)Nc1ccc(Cl)cc1C(F)(F)F 224890453 DKDQNDIBBPLBJU-UHFFFAOYSA-N 473.676 6.348 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 224950418 SZASMMHOKNMPNM-HHHXNRCGSA-N 492.660 5.614 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 225141598 JBSVBDLYKCWYJD-FQEVSTJZSA-N 457.014 5.365 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225159909 DKXCCCOCHANOAO-SFHVURJKSA-N 465.421 5.323 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225306881 GRMJZAAGUHMERK-HXUWFJFHSA-N 490.258 6.176 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(OC)cc1 225309044 NHQBPXBRKODJBH-NDEPHWFRSA-N 472.629 5.103 0 40 JKAB CC1(C)COc2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2OC1 225361515 IBTOWBKSWRUQNK-UHFFFAOYSA-N 456.586 5.031 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 225369667 AFXZVWAYFKAFCC-HSZRJFAPSA-N 487.021 5.120 0 40 JKAB O=C(CCc1ccc(Cl)cc1Cl)Nc1ccccc1SCc1ccc(Cl)cc1 225377231 KFBCTTDHZHSNKP-UHFFFAOYSA-N 450.818 7.510 0 40 JKAB C[C@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1 225529134 QDSZZDMGYLNMRY-IBGZPJMESA-N 475.460 6.697 0 40 JKAB COc1cccc(Cn2c(SCc3nc(-c4ccccc4C)no3)nc3ccccc3c2=O)c1 225538136 RRVHZJSDLIAODU-UHFFFAOYSA-N 470.554 5.104 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 225548852 XUSAGIUWAVYUEV-VWLOTQADSA-N 481.061 5.268 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1 225568929 AOUOUKJROUGTDF-UIOOFZCWSA-N 475.662 5.391 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1 225575386 GPPNICQBFBBHBG-AUSIDOKSSA-N 489.454 5.167 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225579942 GUXPEKBEULESBP-NVQXNPDNSA-N 499.655 5.611 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1 225633047 XTLXOZWTCFOBTC-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225659453 FREPALPYTJZPGJ-NTKDMRAZSA-N 456.602 5.224 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 225688161 XVPGNJUQKZVVPN-MBSDFSHPSA-N 495.516 6.339 0 40 JKAB CC(C)Oc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1 225790281 PHPZCJBCIKFJQN-UHFFFAOYSA-N 489.018 5.353 0 40 JKAB CC[C@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225865698 LMEJKZOYDGNVFP-NHCUHLMSSA-N 497.032 5.223 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cc(Br)ccc2-c2ccc(C(=O)O)o2)cc1 226355122 YTHNPHPCJGQOJE-UHFFFAOYSA-N 473.348 5.097 0 40 JKAB O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4ON=C(c5ccc(Cl)cc5Cl)[C@H]43)[C@H]2C(=O)N1c1ccc2ccccc2c1 247752958 UKVDKEJGRSWNGK-JJKZNBGVSA-N 477.347 5.321 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC(c2nccnc2Oc2cccc(F)c2)CC1 257228806 FVIPZABFNKYEBB-UHFFFAOYSA-N 471.492 5.010 0 40 JKAB O=C(O)CCN(CCc1cccc(Cl)c1)C(=O)COc1ccccc1Oc1ccccc1 257236349 HBTJIKQSRYRLHU-UHFFFAOYSA-N 453.922 5.057 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2cc(O)ccc2[C@H]2OC[C@@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21 257245574 IQEOXPRXEZVPAE-KIQCCMECSA-N 471.638 6.385 0 40 JKAB COc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)c2ccccc2)c1 257286439 PLPIUTIGBLWMCD-KRWDZBQOSA-N 453.922 5.216 0 40 JKAB CCN(C(=O)C(c1ccccc1)c1ccccc1)[C@H]1C[C@H](c2ccccc2)OC2(CCNCC2)C1 257315309 VATAELJCUMETAV-WUFINQPMSA-N 468.641 5.710 0 40 JKAB Cc1ccccc1Cc1cccc(C2CCN(C(=O)c3cccc(Cn4ccnc4C)c3)CC2)n1 257320524 VXEWLDIMXXZIPM-UHFFFAOYSA-N 464.613 5.554 0 40 JKAB CC[C@H](/C=C\[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 263609949 VQLULFBGTFJDEB-MFGYNYQFSA-N 454.739 8.372 0 40 JKAB Cc1cc(I)ccc1NC(=O)CSCc1ccc(Br)cc1 408544618 IBHBTSACPLBRDB-UHFFFAOYSA-N 476.177 5.234 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1NC(=O)c1cccc(Cl)c1 408559722 XWQYRDWGDMVKIZ-UHFFFAOYSA-N 499.803 6.099 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1 408575538 DXMUIIGEJPDQBU-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB COc1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c(OC)cc1Cl 408630261 QSZDEQHHHHTZEG-UHFFFAOYSA-N 495.384 5.088 0 40 JKAB O=C(O)/C(=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12)Sc1nc2ccccc2[nH]1 408632982 IMADKNMRXJFFHU-MYYYXRDXSA-N 486.980 7.166 0 40 JKAB Cc1cc(-c2ccc(Br)cc2)n2nc(Cc3ccccc3)c(-c3ccccc3)c2n1 408635768 AFCPCIQRTGWURH-UHFFFAOYSA-N 454.371 6.725 0 40 JKAB Cc1cccc2c(C(=O)Nc3cccc(C(=O)N4CCCCCC4)c3)cc(-c3ccc(Cl)cc3)nc12 408679384 GRSVKWXZOYRYLO-UHFFFAOYSA-N 498.026 7.132 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2cccc(C)c2)cc1 408696162 XAEXHLMPPZEZQR-UHFFFAOYSA-N 477.362 5.656 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(F)cc2)cc1 408699704 YQBATZAVTILUAY-UHFFFAOYSA-N 450.901 5.686 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc4ccccc34)nn2-c2ccc(C)c(Cl)c2)cc1 408699986 YAYHZEUFMXEACF-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(OCc2ccccc2)cc1 408701112 RQXHUTNDYKYLJF-UHFFFAOYSA-N 478.614 5.247 0 40 JKAB CCCc1sc(NC(=O)c2ccc(OC)c(Br)c2)nc1-c1ccc(Cl)cc1 408835620 OORDLQASHSXNOA-UHFFFAOYSA-N 465.800 6.439 0 40 JKAB COc1ccc(C2=N/C(=C/c3ccccc3OC(=O)c3sc4ccccc4c3Cl)C(=O)O2)cc1 408840751 ZXZTUQWBFFAWRM-XMHGGMMESA-N 489.936 6.127 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C1=O)Nc1ccc(F)cc1 408867677 LGFVDZLCZVYGEU-XKZIYDEJSA-N 496.947 5.733 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@@H]1Cc3ccccc3[C@H]21 409000994 ZOUZMWMEIJJIQY-JCYYIGJDSA-N 481.979 7.088 0 40 JKAB Cc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 409026815 YYPRPFIOUMRISR-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccc(Cl)cc2)cc1 409097102 MYPSCOXKVIVGAG-UHFFFAOYSA-N 477.033 6.498 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCc1ccccc1Cl 409110234 ABPHAFDDHTWIMF-UHFFFAOYSA-N 459.973 7.722 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1CC1CCCCC1 409132333 ZXRBEQLTILZCET-HYARGMPZSA-N 486.431 6.645 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1cccc(F)c1 409144419 YIZCCEMVCDKMNK-HSZRJFAPSA-N 469.509 5.359 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2ccccc2F)n[nH]1 409151403 BDXUMERONQPZSO-SFHVURJKSA-N 496.395 5.109 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O 409154197 JZIZIOYBLSPQGM-NDENLUEZSA-N 450.491 5.378 0 40 JKAB COC(=O)c1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1 409167837 NXOBBNZFZCHPHN-NDEPHWFRSA-N 462.549 6.147 0 40 JKAB COc1ccc(-c2sc(NC(=O)CCC(=O)c3ccc(C)cc3C)nc2-c2ccccc2)cc1 409204565 AEBBKQAVAIZKOK-UHFFFAOYSA-N 470.594 6.704 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C1=O 409221624 TYYJCJIFOBIITR-FYJGNVAPSA-N 455.341 6.028 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OCc3ccccc3)C2=O)cc1 409237257 JBKBXNLOVREZIU-HYARGMPZSA-N 477.358 5.429 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4Br)C3=O)c[nH]c12 409347319 PKXWGWBVCOWYRZ-ZDLGFXPLSA-N 484.375 5.168 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1cccc2ccccc12 409363904 UVICKMRHSGBQSW-ZDLGFXPLSA-N 473.337 5.527 0 40 JKAB CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3Cl)cc2)ccn1 504767739 JWAKXXCHFJSKRN-UHFFFAOYSA-N 464.831 5.550 0 40 JKAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)CC1 585274545 ZUKHFYACBXMUNX-LJAQVGFWSA-N 486.672 5.773 0 40 JKAB CN1CCCCCCN(C(=O)C(C)(C)C)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561034 KOVLKYVUPKTSLZ-HSZRJFAPSA-N 450.623 5.197 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(Cc3cn(C)c4cc(F)ccc34)CC2)C1=O 643562568 QSQNETYKLCYOCV-UHFFFAOYSA-N 477.624 5.163 0 40 JKAB Cc1cccc(Oc2ccc(N3C(=O)N[C@](C)(c4cccc(Br)c4)C3=O)cc2)c1 1615613490 WBVOQBTYCLICCS-HSZRJFAPSA-N 451.320 5.521 0 40 JKAB Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4cccs4)ccc3c2=O)c1 706942 ATMQSUZILSISDB-UHFFFAOYSA-N 460.429 6.502 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3ccccc3CC)cc2c1 894991 RGRQVVWKVYEFOA-UHFFFAOYSA-N 461.587 5.481 0 40 JKAB COc1ccc(-n2c(CNc3cccc(Cl)c3)nnc2SCC(=O)Nc2ccc(C)cc2)cc1 900317 QISLZZLKQBGBJI-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2cccs2)c1 920396 CMYWVZPUNTYVGQ-UHFFFAOYSA-N 456.980 5.389 0 40 JKAB COc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 931511 UPANKJZHKMUYAK-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(=O)Nc3cccc4ccccc34)cc2)cc1Br 990001 XSHBMASSMOQQFR-UHFFFAOYSA-N 475.342 6.116 0 40 JKAB O=C(OC[C@@H]1CCCN2CCCC[C@@H]12)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 1073197 ISTQUAPICYMORV-ZFWWWQNUSA-N 482.890 5.083 0 40 JKAB COc1cccc(NC(=O)CSc2ncnc3c2sc2nc(CC(C)C)c4c(c23)CCCC4)c1 1322095 YMCZOWAXZYEXSV-UHFFFAOYSA-N 492.670 6.056 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375333 ACPNYXFWXMXFAV-MHZLTWQESA-N 496.615 5.235 0 40 JKAB CCOC(=O)c1c(N)oc2c(-c3ccc4ccccc4c3)c3c(C(=O)OCC)c(N)oc3cc12 1440281 PCZGDCLKDRBLTN-UHFFFAOYSA-N 458.470 5.517 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)c(C)c1 1785302 MKOFXGHXXKKWBJ-KRWDZBQOSA-N 491.613 5.001 0 40 JKAB COc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1 1858347 SHQFJLKNJKUORP-UHFFFAOYSA-N 454.478 5.809 0 40 JKAB COc1ccc(-c2oc3ccc(C)cc3c(=O)c2OCC(=O)Nc2c(C)cc(C)cc2C)cc1 1951696 COCAZISHOWBSDD-UHFFFAOYSA-N 457.526 5.720 0 40 JKAB COc1ccc([C@@H]2Nc3ccccc3-c3cc(C)nn32)cc1OCc1ccc(Br)cc1 2179128 KDCVDSWYPMKYRM-RUZDIDTESA-N 476.374 6.181 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5)nnc23)CCC[C@@H]4C)cc1 2216415 FNBMPHZCEACRBZ-KRWDZBQOSA-N 472.639 6.135 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 2225509 OWLFCVVVQKFWRI-UHFFFAOYSA-N 490.803 6.020 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2cccs2)c(C)c1 2233679 IKARHESXISFINW-UHFFFAOYSA-N 455.008 5.997 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Cl)c1)N(c1nnc(CC(C)C)s1)C3=O 2404510 GBMKYZHCUSAUPK-HXUWFJFHSA-N 465.962 5.555 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2ccc(C(C)C)cc2)cc1 2408588 JUZZUELWIYMOPX-SVBPBHIXSA-N 496.636 6.314 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 2411159 IIHXSSBKWKIAGX-HXUWFJFHSA-N 482.945 5.287 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(CCCOC(C)C)C3=O 2422967 LZRRBINVIVKYRV-OAQYLSRUSA-N 470.363 5.224 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(SC)cc2)cc1 2425847 QOMMBGJBLSMCJL-XMMPIXPASA-N 457.551 5.311 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4sc5ccccc5c4Cl)c3)nc2c1 2593002 QVWIKGTYWVBDPO-AWEZNQCLSA-N 495.431 8.782 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3c([nH]c4ccccc43)c2=O)cc1 2720670 DAXPQSNXRAUZJV-UHFFFAOYSA-N 476.508 5.184 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N1[C@@H](C)CCC[C@@H]1C 3247806 CLDQCABTSQUYRQ-GJZGRUSLSA-N 461.682 5.082 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2cccc(Cl)c2)nc2sc(-c3ccccc3)cc2c1=O 3304864 LQTRDUSILFICNJ-UHFFFAOYSA-N 484.046 6.165 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1 3379100 NRSGPWRPEHNWLH-HXUWFJFHSA-N 457.983 5.281 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)N(CCOc1ccc(Br)cc1)Cc1ccccc1 3435005 RUUGSMKCFDUSCU-UHFFFAOYSA-N 480.811 5.372 0 40 JKAB CCSc1nnc2c(n1)O[C@H](c1ccc(OCc3ccccc3)cc1)N(C(C)=O)c1ccccc1-2 3640716 ZMNMQJJTADRAMG-AREMUKBSSA-N 484.581 5.674 0 40 JKAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 4087903 DTBPIRXMYLLRHR-UHFFFAOYSA-N 458.370 5.301 0 40 JKAB C[C@H](Sc1nnc(COc2cccc3ccccc23)n1-c1ccccc1)C(=O)Nc1ccccc1 6177222 IBDKYNRLWZBTKG-FQEVSTJZSA-N 480.593 6.119 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)c1ccc(-c2ccccc2)[nH]1 6474457 PTVCDBXKKOZWJE-NDEPHWFRSA-N 496.586 5.658 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 8444680 SOVHYSAZYYNOLY-JHCVGGGNSA-N 475.342 6.253 0 40 JKAB CC(C)(C)C(=O)[C@H]1[C@@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 8744464 MJIMMXRDPQQIMF-CDLOMYRSSA-N 482.605 5.337 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)nc2ccccc21 8752830 ZLRLCFAAAFUPBS-NRFANRHFSA-N 455.558 5.261 0 40 JKAB Cc1cccc(NC(=O)COc2cc3c(c4oc(=O)c(Cc5ccccc5)c(C)c24)CCC(C)(C)O3)n1 8765529 JVFSCOGZPPEOLD-UHFFFAOYSA-N 498.579 5.517 0 40 JKAB biogenic COc1ccccc1[C@@H]1CN2C(=O)N(c3ccc(F)cc3F)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789010 QHKQOSLGAHJBTB-MYUZEXMDSA-N 473.479 5.284 0 40 JKAB biogenic Cc1cc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)ccc1Cl 8871495 KLMFGFDHJZYUBP-HXUWFJFHSA-N 459.977 5.988 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)oc2c1 8893334 CFGADMOKIPNXTB-UHFFFAOYSA-N 479.945 5.355 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 8902715 PVRZBGKSJOXSRF-UHFFFAOYSA-N 472.320 5.165 0 40 JKAB CCOC(=O)c1ccc(-c2ccc([C@@H]3N=C(O)c4c(sc5c4CC[C@@H](C(C)(C)CC)C5)N3)o2)cc1 8920817 PZMZCSGPLRTFGR-HOYKHHGWSA-N 492.641 7.155 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)cc1 9063427 XPSQINTWWYQREM-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB COc1cc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)ccc1OCc1ccc(Cl)cc1 9126047 CAMPKCSFBHXNFQ-NRFANRHFSA-N 454.954 5.088 0 40 JKAB CCCn1c(-c2cccc(S(=O)(=O)N3CCC[C@H](C)C3)c2)cs/c1=N\c1ccccc1 9215723 JIEGXKFPMREPLK-LYEHZDMLSA-N 455.649 5.280 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1Cc1ccc(Cl)cc1 9233523 VHFQBBDEMULXTI-YBFXNURJSA-N 463.864 6.855 0 40 JKAB COc1ccccc1[C@H]1Oc2ccc(C)cc2C2=C1[C@@H](c1ccc(C)cc1)n1nc(SC)nc1N2 9345631 IRRHRHJRYHZDEU-CLJLJLNGSA-N 482.609 6.185 0 40 JKAB CC[C@@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1CCc1ccccc1 9390912 LKCDBNRTYPUXKR-VIAIDJOKSA-N 452.668 5.244 0 40 JKAB CCSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)n1 9431808 QRYIPMUAEZKHGQ-UHFFFAOYSA-N 458.421 5.292 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)c1C 9561817 SJGWXLRNNZYLFG-UHFFFAOYSA-N 459.571 5.125 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccnc2Cl)nc2cc(Cl)ccc2c1=O 9632835 SAZQGASXNIVCFC-UHFFFAOYSA-N 471.369 5.127 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1ccc(N2CCCCC2)cc1 9793497 ZHUWBWJEKOQHLN-KRWDZBQOSA-N 465.598 5.529 0 40 JKAB CC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 9988981 XSSUSZXSTXEHCU-UHFFFAOYSA-N 454.621 5.369 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cccc(Br)c2)cc1Cl 10119212 RWXVPGSAEFGILW-UHFFFAOYSA-N 483.749 5.852 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)N3CCc4sccc4[C@@H]3c3cccs3)s2)c1 10136660 FZYGVKJBIFHNEG-HXUWFJFHSA-N 484.697 5.980 0 40 JKAB O=C(CCS(=O)(=O)c1ccccc1)N(Cc1ccccc1)c1nc2ccc(Cl)cc2s1 10187534 XXLNBWBRKFLHRO-UHFFFAOYSA-N 471.003 5.347 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2C)cc1 10368106 JYIBTSOOGLWYDE-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2ccc(Cl)cc2C)cc1 10449753 SSKNWXPQOUQEFC-LJQANCHMSA-N 469.006 5.130 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccccc1C(F)(F)F 11078702 WAXXOLGNVFRYBB-UHFFFAOYSA-N 450.416 5.716 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1 12476823 KSWBBYBVCVTCLI-VWLOTQADSA-N 466.603 5.111 0 40 JKAB O=c1oc2ccccc2c2c1C(c1ccc(C(F)(F)F)cc1)c1c(c3ccccc3oc1=O)O2 12561731 XHZRCHNVOFIKOE-UHFFFAOYSA-N 462.379 6.204 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1 12576977 HZKFUVIPCQLKAL-HXUWFJFHSA-N 461.587 5.429 0 40 JKAB CC[C@@H](NC(=O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1)c1ccc(OC)cc1 12591733 PPRXSSWRPVGAST-HXUWFJFHSA-N 463.534 5.077 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)ccc1OCc1ccccc1 12629457 OTYYBABOLGGFCG-MTJSOVHGSA-N 468.336 6.316 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)cc12 12630686 ALFOSDFSVQUPSB-SIGOSDGXSA-N 487.591 6.749 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)CCC(=O)c4ccc(F)cc4)cc3)sc2c1 12635108 HKNVUTKOTRDWCK-UHFFFAOYSA-N 476.529 5.556 0 40 JKAB COc1ccc(OC)c(-c2nc(C(=O)NC3CC(C)(C)NC(C)(C)C3)cc3c2[nH]c2ccccc23)c1 12874587 XKQDGHZFFBECRJ-UHFFFAOYSA-N 486.616 5.439 0 40 JKAB biogenic Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1 13038205 YJVPJKZGURGPKS-UHFFFAOYSA-N 458.539 5.247 0 40 JKAB O=C(CSc1nc(/C=C/c2ccccc2)nc2ccccc12)c1ccc(Cl)cc1Cl 13098528 DKQUFXXVLGUFTR-JLHYYAGUSA-N 451.378 7.082 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1)c1ccccc1F 13116970 GXVZKBJTHDJOIQ-UHFFFAOYSA-N 470.507 5.038 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3cc(C)c(C)cc3C)cs2)ccc1F 13118090 RFQLVCNLRQYLLP-UHFFFAOYSA-N 475.611 5.157 0 40 JKAB COc1cc(C)ccc1OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 13145793 SPDYFPKPSSRVHL-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB Cc1sc2nc(C3CCCCC3)nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C 13499948 ZXXNPPPVPCRCMO-UHFFFAOYSA-N 498.674 5.026 0 40 JKAB Cc1ccc2nc(-c3cccnc3SCC(=O)N3c4ccccc4CCc4ccccc43)[nH]c2c1 13563971 RVZZYDWMQIWDDZ-UHFFFAOYSA-N 476.605 6.489 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2cccc3ccccc23)cc1)S(=O)(=O)c1ccccc1 13584929 BCNGCMLJHGADAL-UHFFFAOYSA-N 460.555 5.073 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c(C)c1 13612742 ZLZLPIDAQIZLEX-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2C)cc1 13647402 RCQMYXVPQVPYOT-QFIPXVFZSA-N 478.658 5.674 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O 13749393 QUZFCEYKBMIPLK-FKBYEOEOSA-N 487.770 6.006 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4Cl)=NN32)cc1OC 13776949 WPAOKOMFKMDDMY-HYBUGGRVSA-N 455.341 6.253 0 40 JKAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)c1cccs1 14121986 ZSOOFJOYGASQES-PZJWPPBQSA-N 475.639 5.105 0 40 JKAB COc1cc(Cl)ccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(Oc2ccccc2)c1 14170926 ONXVHYPTQCEOGZ-HSZRJFAPSA-N 479.989 5.572 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)Cn1nc(C2CC2)n(C2CC2)c1=S 14234466 QJTZKJGPQAZKMB-UHFFFAOYSA-N 456.619 5.569 0 40 JKAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCC(C)CC2)c(Cl)c1 14277285 YEDIZUZRAPXQTI-UHFFFAOYSA-N 496.858 5.474 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 14278321 LDVYOPCAVFSPSU-UHFFFAOYSA-N 485.765 6.707 0 40 JKAB Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2c1[C@H](c1cccc(Cl)c1)CC(=O)N2 15106736 IMXYHJFQHVVFLM-INIZCTEOSA-N 464.896 6.455 0 40 JKAB COc1ccc(NC(=O)c2ccc(-n3nc(SCc4ccccc4)sc3=S)cc2)c(OC)c1 15654188 VHMZZUMOOAUVEC-UHFFFAOYSA-N 495.651 6.225 0 40 JKAB Cc1nn2c(N3CCN(Cc4ccccc4)CC3)cc(C(C)(C)C)nc2c1-c1ccc(F)cc1 15839992 IAPHCJNWIGXNBY-UHFFFAOYSA-N 457.597 5.464 0 40 JKAB C[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccc(Cl)cc4Cl)cc2)N3)C1 15947721 YEUQGHGDJWOYCD-XUSGNXJCSA-N 487.408 6.828 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 16047374 DMDQJEWZMWAKPL-QHCPKHFHSA-N 492.373 5.295 0 40 JKAB O=C(CCCCC(=O)NC1CCCCCCCCCCC1)NC1CCCCCCCCCCC1 16137986 SPPNFMKNYOKSSZ-UHFFFAOYSA-N 476.790 8.126 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)o2)cc1Cl 16346636 QBCKMFLURRNFHL-WYMLVPIESA-N 491.374 7.466 0 40 JKAB Cc1nc(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2cc(-c3ccccc3)sc2n1 16763130 LEOQIWMNSXMDQA-AWEZNQCLSA-N 460.584 5.133 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 16789378 FVCNHEFMTHFHNT-UHFFFAOYSA-N 488.613 5.593 0 40 JKAB CCC(=O)N1N=C(c2ccc3c(c2)CCCC3)Sc2c1nc(-c1ccc(Cl)cc1)n2C(=O)CC 16806860 PADCJHGEQLCVRY-UHFFFAOYSA-N 493.032 6.343 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 16837135 MMQNXFNTHQHSPB-UHFFFAOYSA-N 484.430 5.400 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2c(-c3ccccc3)csc2c1=O 16845226 ILJRNJDHTCJYAI-UHFFFAOYSA-N 453.564 5.323 0 40 JKAB Cc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2c(Cl)cccc2Cl)CC1=O 16902573 QJJUKTPKYISTIP-KRWDZBQOSA-N 450.369 6.220 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2OCc2ccc(Cl)cc2)n2ncnc2N1 17086313 JOOOFDTZLZFGLK-RUZDIDTESA-N 485.975 5.747 0 40 JKAB Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(Br)cc4)Oc4ccc(Cl)cc4[C@@H]3C2)cc1 17265433 AGJRTPDYGOZTKU-URXFXBBRSA-N 481.777 6.163 0 40 JKAB C[C@H](OC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(=O)Nc1ccc(Cl)cc1Cl 18066694 OSBMPIVUDURHCK-WXUPTYLCSA-N 472.412 6.402 0 40 JKAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCCC(C)C)cc1)S(=O)(=O)c1ccccc1 19856454 ZQCJMBNVTJZNBD-UHFFFAOYSA-N 485.049 5.820 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)c(Cl)c2)cc1 20110985 ORVVAODSQNTBMP-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB COc1ccc(CN2CCN(Cc3cccc4ccccc34)CC2)cc1OCc1ccccc1 20259332 KYIAMTSGWJVKQC-UHFFFAOYSA-N 452.598 5.745 0 40 JKAB CN1CCc2c(sc3nc(SCc4ccc(Cl)cc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 20332634 GZYHUXANRSJVBK-UHFFFAOYSA-N 488.465 6.034 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccccc1 20453890 DLZQDMYYVMINHW-SANMLTNESA-N 485.049 5.409 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2C)c(C)c1 20489176 MQQCSUNIVNLODD-LJAQVGFWSA-N 498.648 6.240 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 20492987 NLQJLPCZMXIVTO-HXUWFJFHSA-N 466.603 5.302 0 40 JKAB CCOc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 20494272 WFFREVHAUJKEFH-UHFFFAOYSA-N 472.994 5.086 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNC2CCCCCCC2)c(Cl)c1 22076310 MFWSSBYJGRXQKH-UHFFFAOYSA-N 471.266 7.537 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2C)cc1 22275176 NDLVMGYILUGNPN-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22430730 YKEKEVGNXMTEQK-NRFANRHFSA-N 480.630 5.200 0 40 JKAB CCc1ccc(-c2nc(CSc3nnc(-c4ccco4)n3Cc3ccccc3)cs2)cc1 23989466 DOBZPDIFECMIAA-UHFFFAOYSA-N 458.612 6.565 0 40 JKAB Cc1c(C(=O)NC[C@H](c2ccc(C(C)(C)C)cc2)N2CCOCC2)oc2cc(Br)ccc12 28291586 RWLCXKAFBGBBHW-JOCHJYFZSA-N 499.449 5.605 0 40 JKAB CC(=O)N(c1nc(Cn2nnc(-c3ccc(Cl)cc3)n2)cs1)c1c(C)cc(C)cc1C 31652494 BPPLEWBGKRAXPD-UHFFFAOYSA-N 452.971 5.108 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(OCc5ccccc5)cc4)c3)nc2c1 32109332 ACCUJHGYHOBDHF-UHFFFAOYSA-N 468.940 7.288 0 40 JKAB Cn1c(CSc2nc3ccccc3s2)nnc1SCc1nc(-c2ccsc2)no1 32907849 MIXZFUKAPCOWTF-UHFFFAOYSA-N 458.619 5.121 0 40 JKAB CC(C)Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCC(C)CC3)cnc3ccc(F)cc23)cc1 32926488 CKEOYQXXHZSWAU-UHFFFAOYSA-N 468.594 5.277 0 40 JKAB CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Cl)cc2)C(=O)N[C@@H]1c1ccc(Cl)c(Cl)c1 32936414 WNGYEWSZLDOCOY-GOSISDBHSA-N 497.762 5.298 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Cl)cc3C)cc1)=NCC2 33478110 CZROQQXTDQQNMO-UHFFFAOYSA-N 463.965 5.898 0 40 JKAB Cc1cccc(N(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc3ncccc3c2)c1 35291621 GQXCLXJKIGOJNT-MHZLTWQESA-N 483.637 6.442 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)Nc1cc(Cl)ccc1C 35399989 BCFBRFYLCYBSAU-UHFFFAOYSA-N 470.960 5.308 0 40 JKAB CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C 35419701 AGJMWDANXUULDD-DHSSDVDQSA-N 471.682 5.035 0 40 JKAB biogenic Cc1ccc(COc2ccc(/C=C3/S/C(=N/c4ccc(Br)cc4)NC3=O)cc2)cc1 35645004 WQONHNSILGPYRP-HYARGMPZSA-N 479.399 6.228 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)c3ccccc3SC[C@@H]3CCCN4CCCC[C@H]34)c2c1 36056943 GJAYETZNERUDBM-HFZDXXHNSA-N 477.674 5.506 0 40 JKAB Cc1ccc(CSc2ncc(Cl)c(C(=O)NCCC(=O)Nc3cccc(C)c3C)n2)cc1 41156874 WYLYINVPGQAAHN-UHFFFAOYSA-N 469.010 5.106 0 40 JKAB O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccc(OC(=O)c2ccccc2Br)cc1 59194735 ILWYRFKXUOCXAS-MOSHPQCFSA-N 482.717 5.666 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)cc1 64775280 UFYLNHFXYKLXFW-UHFFFAOYSA-N 491.016 5.495 0 40 JKAB CCOc1ccc(-c2noc(-c3nn(-c4cccc(SC)c4)c(=O)c4ccccc34)n2)cc1OC 64950158 LHGYHSMOQWEDBO-UHFFFAOYSA-N 486.553 5.232 0 40 JKAB Cc1ccc(Cn2c(=O)n(CCCCCC(=O)Nc3ccccc3)c(=O)c3sccc32)c(C)c1 71328625 XXBMKKDWELYIFY-UHFFFAOYSA-N 475.614 5.089 0 40 JKAB O=C(O)[C@@H](c1ccccc1)N(Cc1ccc(OCc2ccccc2)cc1)Cc1cccc(F)c1 73633185 LFLXAXZXPKDMOL-MUUNZHRXSA-N 455.529 6.233 0 40 JKAB O=C(c1cc(-c2ccco2)on1)N(C[C@H]1CCCO1)c1nc2c(C(F)(F)F)cccc2s1 77099403 RPXOOJXWAZUQGF-GFCCVEGCSA-N 463.437 5.389 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1Cl 83317297 VXNDLLJHOLBAJR-WSDLNYQXSA-N 486.376 6.822 0 40 JKAB CCCCOc1cccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)c1 100425556 XZYMGZZGAZFIOJ-MUUNZHRXSA-N 490.600 6.523 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(O)=C2[C@H]1c1ccc(Cl)cc1 100426204 QQWJBMJEMJJMIA-AFJIDDCJSA-N 486.999 7.309 0 40 JKAB Cc1ccc(N(Cc2ccccc2)C(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 100987101 AOEQUOZLJJATMT-URFUVCHWSA-N 452.436 6.652 0 40 JKAB O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 101407292 IKVVNVZYSFCTFY-NKHHQPSRSA-N 469.540 6.829 0 40 JKAB O=C1S/C(=C/c2ccccc2OCCOc2ccccc2)C(=O)N1Cc1c(F)cccc1Cl 205662783 LMTMFQGVGPRWQW-HZHRSRAPSA-N 483.948 6.173 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)N1Cc1ccccc1 214158284 DCNRPPHARHPILB-WGOQTCKBSA-N 485.992 7.309 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1OCC 215273385 KUHXIEQERGFGHE-DNTJNYDQSA-N 461.923 5.103 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 222480480 PQVGZQQGEPWQOA-AREMUKBSSA-N 479.020 5.228 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 222629199 JNMSRZRAOABIKT-UHFFFAOYSA-N 485.370 8.253 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 223375710 PKPRGDQGEFXXMY-UFHPHHKVSA-N 488.697 6.032 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1C 223423323 OISOJZRHZQWUCG-CQSZACIVSA-N 477.841 5.215 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)cc1 223430670 LJXSBPILOOHULY-IZZNHLLZSA-N 454.599 5.362 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 223538419 ZUUWBQBNKQYEGJ-FNZWTVRRSA-N 497.466 6.091 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223843484 KCFKWJNRZNLCJG-JOCHJYFZSA-N 499.866 6.058 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 223846612 VABPHXXPACYDDU-HSZRJFAPSA-N 463.449 5.876 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1 223883669 SCNONCPRZCENGE-RTBURBONSA-N 459.438 5.149 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3)o2)N1c1ccc2c(c1)OCO2 224028698 AFTLRLWQHVFTGV-ZEQRLZLVSA-N 475.957 5.901 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1Cl 224065303 SOMYYZRBKXVGAT-AREMUKBSSA-N 497.466 6.011 0 40 JKAB Cc1cc(C)cc(OCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 224080486 PEHVYFOXMUVKKK-HHHXNRCGSA-N 495.044 5.540 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(COc3ccccc3C(C)C)c2)cc(C(=O)OC)c1 224236099 KTXYMLBSIPJKML-UHFFFAOYSA-N 491.540 5.223 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224482795 UBHLFNQGKMGOTM-RPWUZVMVSA-N 489.984 5.959 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 224515484 ZVQOPOUVIUTEIL-IBGZPJMESA-N 459.776 5.272 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)c1 224545061 VILUWKCNNPMTGZ-ZEQRLZLVSA-N 461.974 6.181 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 224615229 CSPBBRZAFCULJW-MRXNPFEDSA-N 453.435 5.418 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1)c1ccccc1F 224755152 NXKWBNGMNFVPMC-UHFFFAOYSA-N 488.540 5.944 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224813409 TWCDBCROINJMLV-NDEPHWFRSA-N 486.656 5.464 0 40 JKAB Cc1cccc(CN(C(=O)CCSCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224813519 FCAOPZBZPGCKHJ-NDEPHWFRSA-N 488.697 5.783 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225052040 VQKISRBPJLTHPX-KAYWLYCHSA-N 483.641 5.356 0 40 JKAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225069237 NTDFWOKGWQSSEW-KRWDZBQOSA-N 467.462 5.213 0 40 JKAB O=C(NCCSC1CCCC1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 225127079 QGSLLKZTBYFDSU-UHFFFAOYSA-N 494.682 5.488 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225239856 KUSYCGMVPFVNCH-PMERELPUSA-N 482.668 6.017 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225275183 JLTDLVOGNPVMKR-DLBZAZTESA-N 495.447 5.275 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 225289916 IEUBBWSBPNJACA-NDEPHWFRSA-N 488.697 5.785 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225310239 RAHATTLDMXZESY-ZWKOTPCHSA-N 493.475 6.002 0 40 JKAB C[C@@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccccc4F)CCOCC3)cc2)C1 225571973 QEYXFKZRKHRLEO-OAQYLSRUSA-N 454.586 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225579881 GUXPEKBEULESBP-BKMJKUGQSA-N 499.655 5.611 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 225611616 HYPOTXGJQBLILE-HRAATJIYSA-N 451.394 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 225684994 CONJSIDWNDRZJB-FDDCHVKYSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 225717437 NOGXVWQVSJHDLE-WZONZLPQSA-N 463.449 5.875 0 40 JKAB CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 256411139 DGRKFKQXESLUJC-JHKUEFSRSA-N 496.732 7.747 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCCC[C@@H]3c3ncc(Cc4ccccc4OC)o3)on2)cc1 257267417 MHFQFYHIYRKQGK-HSZRJFAPSA-N 473.529 5.305 0 40 JKAB Cc1ccccc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257273363 NGFVKUDLUZMWNM-HOFKKMOUSA-N 474.576 5.093 0 40 JKAB CC1(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccc4occc24)C3)CCN(C(=O)c2ccccc2)CC1 257284506 PCYBWYJGACZWHR-DQEYMECFSA-N 470.613 5.687 0 40 JKAB COc1cc(C(=O)N(CC(=O)O)Cc2ccccc2)cc2c1O[C@](C)(Cc1ccc(Cl)cc1)C2 257323485 WKKFVXVHYWKTLZ-HHHXNRCGSA-N 479.960 5.012 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccccc2)cc1C 260920122 FQTRKELZPOZRQV-HSZRJFAPSA-N 464.631 5.301 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 408545627 LTOONZXGKMFNAQ-UHFFFAOYSA-N 479.385 5.672 0 40 JKAB O=C(COc1ccc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1Cl)Nc1ccccc1 408554161 BSUHRWCBHPMYHL-HSZRJFAPSA-N 473.381 5.790 0 40 JKAB O=C(COc1ccc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1 408554214 BWWMYUZFFQFHLU-HSZRJFAPSA-N 473.381 5.790 0 40 JKAB CC(=O)N(Cc1ccccc1OCc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(C(=O)O)c1 408566133 MYJMZURLHRGEMA-UHFFFAOYSA-N 494.975 5.007 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(Cl)c3)cc3cc(Cl)ccc32)cc1C 408572987 AZJZBTCXJKODNP-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccccc2Cl)c(C)c1 408577658 IWXRZBZXCHOECM-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1NC(=O)c1ccc(Cl)cc1 408620807 JWSOHZUHCHDDCI-UHFFFAOYSA-N 483.033 5.544 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(C)c3C)nc2-c2cccc(Cl)c2)cc1Cl 408700089 YTAMSXRLFYLWMY-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1 408703485 SIXAAIAEAAOBJO-UHFFFAOYSA-N 487.021 5.934 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)cc2-c2ccc3ccccc3c2)cc1 408724968 NHRSBOPNSLYIMA-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 408733452 XSHIUUKFKSWCNH-LPWOILPXSA-N 485.539 5.670 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl 408778349 DZGGKCFUSVLTTM-UHFFFAOYSA-N 497.831 5.519 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)S2)cc1 408789007 HAWNIHIDYOPSKU-ORVZPOCUSA-N 490.581 5.165 0 40 JKAB CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 409002089 MCNQNNFXGQVPKN-FNZWTVRRSA-N 465.590 5.801 0 40 JKAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 409026590 SXQDEWBSJSOLHM-UHFFFAOYSA-N 498.648 5.673 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 409081095 GFVLRBVZYSVDJX-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1cc(Br)c(O)c(Br)c1 409100020 PGTCBBUXPFPRJI-KMKOMSMNSA-N 463.047 5.429 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(Cl)cc1 409112403 CMMBXUBFCMIXIA-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB Cc1ccc(OCc2nn(CC(=O)Nc3nc(-c4ccccc4)c(C)s3)c(=S)o2)cc1 409154028 JPXXDWCYQNYGOJ-UHFFFAOYSA-N 452.561 5.164 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 409169738 YYYRGPKGXMEBOB-UHFFFAOYSA-N 472.566 5.865 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409171938 FDKVTUBVARWAPR-UHFFFAOYSA-N 457.184 7.500 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3cccc(Br)c3)cc2)cc1 409176832 YXUMVQITAHOOLL-UHFFFAOYSA-N 453.288 5.016 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(c2ccc(Cl)cc2)C1=O)Nc1ccc(F)cc1 409190665 UXFAUKSFFUJOHR-FYJGNVAPSA-N 482.920 5.738 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 409227876 SHYKYWVMBLYGSA-LLVKDONJSA-N 482.216 5.340 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1 409231978 MGPHOFHQKRQSRK-UHFFFAOYSA-N 498.648 5.327 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)cc2)cc1 409254694 YBXIHSMEVDXHOI-YDZHTSKRSA-N 476.529 5.388 0 40 JKAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1 409333391 GUVZUPGIHZCPEX-VXKWHMMOSA-N 484.646 6.858 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)nnc2-c2ccccc2)cc1 409365520 XUANRPDJIDWKJO-UHFFFAOYSA-N 486.597 5.539 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc(C)cc1 409390995 WZOCFIREVMCJIT-UHFFFAOYSA-N 492.519 5.165 0 40 JKAB Cc1cc(OCC2(O)CCN(Cc3ccc(OCCN4CCCCC4)cc3)CC2)cc(C)c1Cl 585273787 UOKPPLBREVTSGT-UHFFFAOYSA-N 487.084 5.227 0 40 JKAB CC(=O)Oc1ccc2c(c1)O[C@]1(c3ccc(OC(C)=O)cc3OC(C)=O)CCC[C@@H]1C21CCCC1 630105 FFWRICQTHUAKHI-IAPPQJPRSA-N 478.541 5.362 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccco3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c2c1 914515 JNVBKQKFTGEIPE-UHFFFAOYSA-N 490.503 5.148 0 40 JKAB CC(=O)Nc1cccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C(C)(C)C)C4)c1 1223141 NBBGATPDONQPDA-HNNXBMFYSA-N 468.648 5.532 0 40 JKAB Cc1ccc(C(=O)n2c(-c3ccccc3)cnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 1224387 VYPIMYJZETWOLH-UHFFFAOYSA-N 461.974 5.931 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327711 HGUPIZHTTFKDBT-UHFFFAOYSA-N 490.003 6.165 0 40 JKAB O=S(=O)(c1ccccc1)c1cnn2c(C(F)(F)Cl)cc(-c3ccc(C(F)(F)F)cc3)nc12 1386153 GPJQODCJJPWMGO-UHFFFAOYSA-N 487.837 5.536 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@H](C(C)C)OC3 1801837 QTRWKFNRSFEWAS-HXUWFJFHSA-N 456.677 6.276 0 40 JKAB Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SCC(=O)c5ccccc5)nnc23)CCCC4)c1 1822293 RGLXFKAHCWOYII-UHFFFAOYSA-N 486.622 5.257 0 40 JKAB O=c1c(Oc2ccccc2Br)coc2cc(OCc3c(F)cccc3Cl)ccc12 1960977 FERZBFNPRWHZIW-UHFFFAOYSA-N 475.697 6.719 0 40 JKAB biogenic CCCCCC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccc(OCc2ccccc2)cc1 2062805 ZEICBTAKHNQWET-UHFFFAOYSA-N 456.542 5.433 0 40 JKAB COC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc2c1CCCCC2 2085967 VUSZSLZAMFFHLC-UHFFFAOYSA-N 470.594 6.580 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2086217 JVSVHYDVVWUTFM-UHFFFAOYSA-N 495.376 7.709 0 40 JKAB Cc1c(Cc2ccccc2)sc(NC(=O)c2ccc(C(C)(C)C)c(Br)c2)c1C(N)=O 2135305 RAWPSDHCXUABQL-UHFFFAOYSA-N 485.447 6.059 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccc(F)cc5)nnc23)CCCC4)cc1 2211709 REPJMXBYQQKPKH-UHFFFAOYSA-N 476.602 5.714 0 40 JKAB O=C1c2ccccc2C(=O)N1c1ccc(OC[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 2291847 KMZBVJFFGSNRAG-HXUWFJFHSA-N 462.505 5.035 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(C)cc2)cc1 2435050 FZNBVTYVINOZQK-IBGZPJMESA-N 457.603 5.882 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1 2453863 OUKVYHJSEYCCRL-UHFFFAOYSA-N 468.453 7.831 0 40 JKAB C[C@@H](c1ccccc1)n1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2ccccc2c1=O 2617193 RVOMOMHAWPGPAW-HNNXBMFYSA-N 467.953 5.529 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)c1 2627000 OWXVQAPSLHCCRQ-UHFFFAOYSA-N 498.866 5.110 0 40 JKAB COc1cc(NC(=O)c2cccc(OCc3ccccc3)c2)c(OC)cc1NC(=O)c1ccccc1 2635868 OLBVNIGAACNDJR-UHFFFAOYSA-N 482.536 5.787 0 40 JKAB COC(=O)c1cc(C)sc1NC(=O)c1cc(-c2ccc(OC(C)C)cc2)nc2ccccc12 2755661 LJWWJOWNSXYPGY-UHFFFAOYSA-N 460.555 6.098 0 40 JKAB CCN(CC)CCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1ccc(C)cc1 2890270 SHZBZUBYPZMQGO-JOCHJYFZSA-N 483.406 5.141 0 40 JKAB Cc1c(C(/C=C/c2ccccc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 3173792 SIRDKWBXYJGKEK-QZQOTICOSA-N 490.607 5.128 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1c(Cl)cc(Cl)cc1C(=O)O 3277401 WHGOFBGKKXICML-UHFFFAOYSA-N 489.340 5.263 0 40 JKAB COc1ccc(C(C)=O)c(Oc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)c1 3282278 CIQIHJPWKKSFSP-UHFFFAOYSA-N 497.041 7.129 0 40 JKAB COc1ccc(NC(=O)c2ccc(C)cc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 3316066 OKNWUDILKIZDLU-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)s1 3328423 YXOAGQFXVGQDCJ-UHFFFAOYSA-N 460.968 5.288 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)nc2ccsc12 3352383 NWLMHWQDNZDDKG-UHFFFAOYSA-N 486.409 5.831 0 40 JKAB CCc1ccc(-n2c(SCc3csc(Nc4ccc(C)cc4)n3)nc3ccccc3c2=O)cc1 3353852 VUNYBBAHJBXRMM-UHFFFAOYSA-N 484.650 6.749 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)ccc21 3417624 PNJSYOVTWBGPKF-AREMUKBSSA-N 461.565 6.314 0 40 JKAB CC(=O)N1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCCC4)CC1 3443663 DVNYADSWURITKP-UHFFFAOYSA-N 473.067 5.184 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(Br)cc1 4786615 PMDYKBGXZWTOKX-HSZRJFAPSA-N 489.373 5.735 0 40 JKAB COc1cccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1OCc1ccccc1 8453028 MLRYCAMLMUNVAY-UHFFFAOYSA-N 458.561 7.417 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(-c3ccccc3NC(=O)c3cccc(C(F)(F)F)c3)o2)cc1 8590790 UMNMKJMZMQNRLI-UHFFFAOYSA-N 465.475 6.972 0 40 JKAB O[C@@]1(C(F)(F)F)CC(c2ccc3ccccc3c2)=NN1c1nc(-c2ccc(Cl)cc2)cs1 8711381 AHVXHUIHOLCTEQ-JOCHJYFZSA-N 473.907 6.482 0 40 JKAB COc1cccc2c1O[C@H](c1ccc(OC(=O)c3ccccc3)cc1)N1N=C(c3ccc(C)o3)C[C@@H]21 8717635 WKUAZUKEJVIDSW-RBJSKKJNSA-N 480.520 6.058 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)CC1 8832509 KXFUCHYQSZGVDL-UHFFFAOYSA-N 454.785 5.348 0 40 JKAB CC[C@@](C)(C(=O)Nc1c(C)cccc1C)N(CCc1c[nH]c2ccccc12)C(=O)c1ccccn1 8856119 KQXLXTDIZAXOGD-LJAQVGFWSA-N 468.601 5.672 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc(-c2ccc(Br)cc2)o1 8893906 IHBLKDXUGHSTHZ-UHFFFAOYSA-N 476.352 5.585 0 40 JKAB Cc1ccc(-c2csc(N(C(=O)CSc3nnc(C)s3)c3cccc(C)c3)n2)cc1 8899080 KYYNRSMIDZYIEA-UHFFFAOYSA-N 452.630 6.044 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 8899994 LNXSNTWRXNCWQA-XYOKQWHBSA-N 493.777 8.260 0 40 JKAB COc1c(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc2ccccc2c1Br 8901137 RBZHAQMPYDFDDA-UHFFFAOYSA-N 475.770 5.353 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nc(SC(C)C)ncc2Cl)cc1 8917156 STNILPOXNJXCJM-UHFFFAOYSA-N 496.976 5.890 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OCc4ccccc4)c(OC)c2)N3)C1 8919901 HDIJGHQJURBOCL-RXFWQSSRSA-N 490.669 7.306 0 40 JKAB O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2n1Cc1c(F)cccc1Cl)c1ccccc1 8996913 CNMRVADEVZJRPR-AREMUKBSSA-N 483.974 6.591 0 40 JKAB Cc1cccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)CC2)c1 9063053 FPWGQYQZGBVOLS-UHFFFAOYSA-N 491.657 5.263 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccc(N(C)C)cc5)nc4c32)cc1 9159532 YKISYDXTAXWTKD-AREMUKBSSA-N 499.574 6.305 0 40 JKAB CCOc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1c(C)cccc1C 9250212 LNLJWWDTVGGLPJ-UHFFFAOYSA-N 463.603 5.697 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1 9281621 POQHVBKLLAVCQL-HSZRJFAPSA-N 457.493 5.634 0 40 JKAB CCOc1ccccc1Oc1cncnc1-c1ccc(OCc2c(F)cccc2Cl)cc1O 9409915 WFAJGDDNNUSVIY-UHFFFAOYSA-N 466.896 6.412 0 40 JKAB biogenic COc1ccc(/C=C\C(=O)Nc2c(C(=O)Nc3ccc(F)cc3)oc3ccccc23)cc1OC 9414002 KKDSZRGVWFSZTL-ZSOIEALJSA-N 460.461 5.493 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)cccc2c1=O 9459499 JWIXWXSNVDASOA-HNNXBMFYSA-N 479.891 5.745 0 40 JKAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 9465612 CGEPUQRAMCFDQU-SFHVURJKSA-N 469.566 5.865 0 40 JKAB COc1cccc(NCc2nnc(SCc3ncc(-c4ccccc4)o3)n2C2CCCCC2)c1 9466875 FGSJOLKGFZFKGA-UHFFFAOYSA-N 475.618 6.351 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9491416 GRUHZSYYCBNHAW-UHFFFAOYSA-N 480.954 5.093 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1nc2ccccc2c(=O)[nH]1 9515694 YLCRFRACTXOQQP-HNNXBMFYSA-N 451.621 5.525 0 40 JKAB Cc1nc(COc2cccc(/C=C/C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)c2)cs1 10034952 RCSYAZVOPRMDCW-KXOMFBTKSA-N 462.571 5.179 0 40 JKAB Cc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c(Cl)c12 10220418 FCTOFGJAHNRSBB-UHFFFAOYSA-N 454.917 6.427 0 40 JKAB COc1ccc(N(CCCC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 10276031 RQMBNOBTRHKNAE-QGZVFWFLSA-N 481.058 5.070 0 40 JKAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc(C(C)(C)C)cc1 10276271 LBOLVIKERVVXGT-GOSISDBHSA-N 477.070 5.693 0 40 JKAB COc1ccc(NC(=O)c2occc2COc2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1 10323124 YDRMCRDBNUXAHZ-UHFFFAOYSA-N 496.516 5.059 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)cc1Cl 10329546 ZYPLHBLITWTDAY-UHFFFAOYSA-N 497.831 6.174 0 40 JKAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 10338260 XGRLRFWOJBFACJ-JTQLQIEISA-N 470.205 5.402 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c([C@H]2OC(=O)c3ccccc32)cc1OC 11690338 SCPZQUPPLZWMOY-MHZLTWQESA-N 471.509 5.120 0 40 JKAB biogenic Brc1cc(Br)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccncc1)O2 12042955 MRQQHZBKFCLAGA-CTNGQTDRSA-N 485.179 5.849 0 40 JKAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1 12419975 COJKTSQFSLKATI-AVKNQKEWSA-N 499.607 5.836 0 40 JKAB biogenic COc1ccc(C2=NNC(c3ccc(C(C)(C)C)cc3)=Nc3ccc(Br)cc32)cc1 12485296 NSMOEASTLADRQV-UHFFFAOYSA-N 462.391 6.189 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc3ccc(OCC)cc3[nH]2)sc2c1CC[C@@H](C)C2 12530053 CGNHRYGJDDIOMC-ZIAGYGMSSA-N 487.647 5.444 0 40 JKAB Cc1ccc(C2=NN(C(=O)COC(=O)c3cc(C(C)C)cc(C(C)C)c3O)[C@H](c3ccco3)C2)cc1 12541593 OYQPQJIAOVCMOS-VWLOTQADSA-N 488.584 6.075 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 12600065 NAVXXBXUMHMIIW-UHFFFAOYSA-N 498.626 5.019 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 12635702 XYVQEATUUZJMBO-OFVILXPXSA-N 476.690 5.067 0 40 JKAB c1ccc(Cn2cc(-c3cccnc3)c(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)n2)cc1 12642599 JPTDIHBZXHTIPM-UHFFFAOYSA-N 453.549 6.718 0 40 JKAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N(C)Cc2ccc(OC)c(F)c2)c1 12685733 WUBZFPMMGHCDKT-UHFFFAOYSA-N 459.521 5.027 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 12688197 UYBFFIUFJGSIMY-UHFFFAOYSA-N 478.570 6.030 0 40 JKAB Cc1ccc(C)c(N(C(=O)c2ccc3c(c2)OCCO3)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1 12714786 IKZXDSJCSCIJBC-AREMUKBSSA-N 490.575 5.517 0 40 JKAB O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1ccccc1N1CCCCCC1 12785532 WYDZSFYPIGMRGQ-UHFFFAOYSA-N 482.675 5.116 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1cccc2ccccc12 12788527 GWQMLRFRVVXVCD-IBGZPJMESA-N 468.582 5.709 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)Cc2coc(-c3ccccc3)n2)c1C(=O)N1CCOCC1 12821943 BEWDFDRQVSGMOX-UHFFFAOYSA-N 487.581 5.032 0 40 JKAB COc1ccccc1[C@@H]1CN2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12874190 AXSBAVVUVBDGBU-ZTOMLWHTSA-N 479.536 5.209 0 40 JKAB biogenic CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(C)cc2)C(=O)c2ccco2)cc1 13025475 HEFSNBVCNRIILF-SANMLTNESA-N 460.574 5.429 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)c(F)c2)c1 13025854 ITUXMPUFDKGKIA-DEOSSOPVSA-N 450.510 5.183 0 40 JKAB Cc1ccc(NC(=O)C(=Cc2cccc(C(F)(F)F)c2)C(=O)Nc2ccc(C)cc2C)c(C)c1 13027168 KLXZUAIKXUHILY-UHFFFAOYSA-N 466.503 6.600 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1C 13040566 WHVFLSPQEJUPEO-UHFFFAOYSA-N 498.548 5.232 0 40 JKAB COCCCn1c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccccc1Cl 13112263 ZGQZKMLKRJVVDQ-GFCCVEGCSA-N 484.931 5.172 0 40 JKAB COc1ccc(/C=C/C(=O)NCCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 13112842 UOFZBBMEFWIRSI-SDNWHVSQSA-N 457.555 5.130 0 40 JKAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccccc2Cl)c1 13119693 BCGVUBSVQBZFKD-UHFFFAOYSA-N 485.989 5.375 0 40 JKAB CCOc1ccccc1OCCC(=O)Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F 13148924 NQKOVZMXEBOKJZ-UHFFFAOYSA-N 451.363 5.453 0 40 JKAB Cc1cc(OCCO[C@H]2OCCO[C@@H]2OCCOc2ccc(C(C)C)c(C)c2)ccc1C(C)C 13300982 MXJODWHZNDWEPC-NSOVKSMOSA-N 472.622 5.740 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cc1c[nH]c2ccccc12 13496646 WCNVSOFPGUWUDE-MHZLTWQESA-N 473.548 5.271 0 40 JKAB CCOC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 13498372 NOEITUZRSQSFSX-SANMLTNESA-N 490.625 5.301 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498633 QSZHHPWCPZHTDW-DEOSSOPVSA-N 492.649 5.099 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498856 CSMDQNPOKGBZJJ-RUZDIDTESA-N 487.652 5.071 0 40 JKAB Cc1cc(OCc2nnc(SCC(=O)N(C)c3nc(-c4ccccc4)cs3)o2)ccc1Cl 13502021 MYFIRJDKKJGMJR-UHFFFAOYSA-N 487.006 5.489 0 40 JKAB Cc1sc(NC(=O)CN2CCCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1 13564980 ROIVSUGODKVHSL-UHFFFAOYSA-N 492.620 5.275 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2c[nH]c3ccccc23)cc1 13576937 RXNSVPLALLPSII-RUZDIDTESA-N 482.609 5.050 0 40 JKAB COc1ccc(C(=O)C2CCN(C(=O)CCCOc3ccc(Cl)cc3Cl)CC2)cc1 14167389 ZQPPMPBROISVNF-UHFFFAOYSA-N 450.362 5.283 0 40 JKAB O=C(N[C@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O)OCc1ccccc1 14632694 FMPXLSZJACGNOR-OAQYLSRUSA-N 454.313 5.035 0 40 JKAB in-vitro CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCCCCC3)c2C(=O)Nc2ccccc2)C1 15946052 RKPUEMBGGWSYMF-IBGZPJMESA-N 467.679 5.966 0 40 JKAB CC[C@H](C)[C@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 15956392 YVIZJMFPEQMUCW-HAWMADMCSA-N 475.541 5.371 0 40 JKAB biogenic CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 16050396 MLFFPTGRGFKMOE-UHFFFAOYSA-N 482.446 5.315 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(N(c3ccccc3)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 16310567 KSRNFFCTEZSLFD-UHFFFAOYSA-N 492.622 5.631 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2OCc2ccccc2)N1c1ccc(C)c(C)c1 16312327 NQQYGCNESQJJPX-WJOKGBTCSA-N 475.592 6.810 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N(C)Cc2cccc(Cl)c2Cl)cc1 16590264 WBZYUYCXBNIYFA-INIZCTEOSA-N 486.399 5.713 0 40 JKAB CN1CCc2c(sc(NC(=O)CCSc3ccccc3)c2-c2nc3ccccc3s2)C1 16916110 KUUOSXILIQOANP-UHFFFAOYSA-N 465.669 6.134 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n2)cc1OC 18209905 REQNGMWUAOACPX-OKILXGFUSA-N 469.529 5.061 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)o2)cc1OC 19929166 SYTODWMMVRUWHK-UHFFFAOYSA-N 461.543 5.135 0 40 JKAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 20043506 JYTIWPLGGVJCSL-INIZCTEOSA-N 492.519 5.475 0 40 JKAB COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1Cl 20106515 PLXHUWCJIUEHEE-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C(C)C)cc2)cc1 20326897 BBGRZYYXEPUKJZ-IBGZPJMESA-N 482.602 5.416 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(CN3CCCc4ccccc43)cc2)sc2c1CCCC2 20492620 ISLGTECISQEQRH-UHFFFAOYSA-N 474.626 6.009 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2Cl)cc1 20494612 WGXFHUNWBOXVKD-UHFFFAOYSA-N 459.011 5.148 0 40 JKAB C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1 20572295 KXYVRTHIJUJTDO-MRXNPFEDSA-N 455.580 5.165 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1 20634761 QMKFSUXIMKEVHY-DEOSSOPVSA-N 470.525 5.308 0 40 JKAB Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1nc(-n2cnnc2)ccc1Br 21721233 HHADLYIWIKYSRD-UHFFFAOYSA-N 491.374 5.262 0 40 JKAB CCOc1c(Br)cc(Cl)cc1NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 21902624 JBPSDAUIVNDFMH-CQSZACIVSA-N 483.765 5.131 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)ccc4Cl)cc3n2)cc1 22704029 ZUSWPZODQRLKIK-UHFFFAOYSA-N 468.388 6.134 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@H]1CCCO1)c1nc2c(Cl)cccc2s1 22889693 SIDDSARYUSBONK-CQSZACIVSA-N 488.396 6.392 0 40 JKAB COc1cccc(-c2nc(COC(=O)c3ccccc3NC(=O)c3ccccc3)cs2)c1OC 23970010 QNXPJCJJIVFWJJ-UHFFFAOYSA-N 474.538 5.437 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3Cl)CC2=O)c1 27792671 UOXGIMRSWDQRNZ-GOSISDBHSA-N 461.949 5.298 0 40 JKAB O=C(Nc1ccc(OCc2cccnc2)c(Cl)c1)c1ccccc1I 31471021 CHWDKNYBKZIEMT-UHFFFAOYSA-N 464.690 5.171 0 40 JKAB CCc1ccc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Sc2ccccc2)cc1 32622468 BNHGNOFCSJAUIX-UHFFFAOYSA-N 471.651 7.043 0 40 JKAB Cc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1C 32641075 AOTVBTFWDYCEAZ-IEBWSBKVSA-N 488.984 5.251 0 40 JKAB CCc1ccccc1Nc1sc(C(=O)c2ccc(OC)cc2)c(N)c1S(=O)(=O)c1ccccc1 33058298 JPEMWVXDQFAJLC-UHFFFAOYSA-N 492.622 5.709 0 40 JKAB COc1cccc2cc(-c3csc(Cc4nc(-c5ccc(Br)cc5)no4)n3)c(=O)oc12 33171506 HBHVTADCGKCRAO-UHFFFAOYSA-N 496.342 5.328 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1cc(C)ccc1C 33615831 QXVQEUQACOFGQW-XMMPIXPASA-N 477.586 5.089 0 40 JKAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccccc2OCc2ccc(C)cc2)SC1=S 35039210 NDQVBOMIFWZXLV-KNGGAZFVSA-N 455.601 5.419 0 40 JKAB CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S 35039370 ACLWFNBCCZYDMV-GUBFPNNNSA-N 476.019 5.620 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 39766945 NTPZWSSRMHXFDK-UHFFFAOYSA-N 467.396 6.075 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1C[C@H]2CCCN2Cc2ccccc21 40146327 KAFQRMPQHLRVRV-XMMPIXPASA-N 481.625 5.038 0 40 JKAB COC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccccc2)N(c2ccccc2)[C@@H]1c1ccccc1 40898554 VJWVYCGBFCLUBC-MFMCTBQISA-N 460.577 6.919 0 40 JKAB COc1ccc2oc(C)c(C(=O)Nc3c(C(=O)c4ccc(Cl)cc4)oc4ccccc34)c2c1 46086565 GRGVUZFYWUPCKI-UHFFFAOYSA-N 459.885 6.633 0 40 JKAB Cc1ccc(-c2noc(-c3ccc(CS(=O)(=O)c4ccc(CC(C)C)cc4)o3)n2)cc1C 49001757 AVBXJTODOGNJJC-UHFFFAOYSA-N 450.560 5.786 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2cccnc2)N2CCN(c3ccccc3)CC2)c1C 54072970 PSNRECAJSALLGX-VWLOTQADSA-N 472.614 5.517 0 40 JKAB COc1ccc(-c2c(C)oc3c(C)c(OCCN4CCN(c5ccccc5)CC4)ccc3c2=O)cc1 57142628 MZWOHMGREHTQQK-UHFFFAOYSA-N 484.596 5.286 0 40 JKAB biogenic Cc1ccc(C)c(NC(=O)[C@@H](NCc2c(C)nn(Cc3ccccc3)c2C)c2ccccc2)c1 57292145 QWYPZYPFBCBQCI-NDEPHWFRSA-N 452.602 5.635 0 40 JKAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3ccc(F)cc3F)c(=O)c12 67260363 PCNBOWUMZGSDDW-UHFFFAOYSA-N 470.888 5.463 0 40 JKAB C=Cc1ccc(Cn2cnc3sc(-c4nc(-c5ccccc5Cl)no4)c(C)c3c2=O)cc1 67260430 SEUFMKMALRRZSJ-UHFFFAOYSA-N 460.946 5.828 0 40 JKAB C[C@H](COC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1)c1ccc(-c2ccccc2)c(F)c1 68605504 LGFXUQRYSFMSGQ-RTWAWAEBSA-N 456.532 7.749 0 40 JKAB COc1cc(Br)cc(C)c1NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C 71938090 UFRIACZACJZMRE-UHFFFAOYSA-N 468.273 5.531 0 40 JKAB COc1cccc(NCc2cc3c(-c4ccc(OC)c(OC)c4)nn(-c4ccccc4)c3[nH]c2=O)c1 72336319 HHDDTLFJTRIPFK-UHFFFAOYSA-N 482.540 5.019 0 40 JKAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(OCC)c3ccccc23)sc2c1CCCC2 72414580 KOYNXFQBROEYCI-UHFFFAOYSA-N 459.589 5.156 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F 95680477 OHKBOEWLASAFLW-WKBNOSBISA-N 484.521 5.533 0 40 JKAB COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@H](C1=Cc3ccccc3OC1)CC(=O)O2 96114560 IGZQPYQSGULSTR-IBGZPJMESA-N 452.462 5.337 0 40 JKAB biogenic CCOC(=O)/C(=C\Nc1ccc(C(=O)OC)cc1)Sc1ncc(C(F)(F)F)cc1Cl 100207554 SLURAWPXWNGPAG-XNTDXEJSSA-N 460.861 5.149 0 40 JKAB COC(=O)CN1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(OC)c(OC)c1OC 102715390 LZVDANIYCMUDNO-DEOSSOPVSA-N 480.561 5.151 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 102958153 OAWGIORAXWUGLV-NRTGNBEESA-N 467.418 5.349 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2)C(=O)NCC1CCCCC1 103083267 BGSGVIMOPOIQIP-OBKVJGTNSA-N 474.626 6.025 0 40 JKAB COc1c(Br)cc(C(=O)NCc2cccc3ccccc23)cc1OCc1ccccc1 107607091 CBRCAMJTSNRERP-UHFFFAOYSA-N 476.370 6.120 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3c(C)cccc3C)cc2)c1 139007904 QLQBWSQZCGNVPF-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB Cc1ccc(C)c(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1 139093131 ISDBVNSFNYLTFZ-UHFFFAOYSA-N 489.369 6.077 0 40 JKAB CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)O)C[C@@H](O)[C@]3(C)CC[C@]21C 169748428 RUJQEBHXYLCSKV-BVBWFTQTSA-N 470.694 6.413 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 222737011 XCZRRYIEPBTKGY-QHCPKHFHSA-N 495.447 5.493 0 40 JKAB CC[C@H](NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1)c1ccc2c(c1)CCCC2 223090225 PQOKPZUOHPAJGM-DEOSSOPVSA-N 486.703 5.343 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 223327121 KGZUJSPCMKZXFS-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 223422386 DRKXIAWVNDMREY-CUNXSJBXSA-N 493.047 5.582 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1 223707051 YLSDAHPXYJCMPQ-IBVKSMDESA-N 464.556 5.062 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223775930 OFABNWCACUCIRW-BJKOFHAPSA-N 471.538 5.226 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 223796329 NZOLVQDIZHFRAL-JOCHJYFZSA-N 481.489 5.950 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n(-c2ccccc2)c1C 223879323 KHMANEPLYWCGJN-UIOOFZCWSA-N 454.599 5.680 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)cc(C)c1 224016706 JSZBGPXRGHJTPM-PWUYWRBVSA-N 486.656 5.409 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)ccc1NC(=O)C(C)C 224080917 RFGITDOGXBIMJQ-RPWUZVMVSA-N 461.635 5.544 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(CC)cc2)cc1 224345241 SCLINIQOTOYGNZ-SVBPBHIXSA-N 468.626 6.011 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)c1C 224348785 YSKDVMXKXYNRBW-SFHVURJKSA-N 465.421 5.179 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1C1CCCCC1 224364949 LTZHPBBYBASTIC-IZLXSDGUSA-N 472.702 7.306 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224391148 FRKBKCVQYDYPHH-HXUWFJFHSA-N 471.425 5.309 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 224423978 SAEGUWZPPUBKOC-JOCHJYFZSA-N 481.420 5.105 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224483233 WOGWHODGMJALQI-ZEQRLZLVSA-N 489.984 5.959 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccccc1C(C)C 224568637 GZUHTKCPZPXZRY-UHFFFAOYSA-N 493.647 7.630 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224793523 PKIKKAOCAVUOLV-SANMLTNESA-N 497.466 6.009 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)c(OC)c1 224813468 ASXHQMYLBJPNEQ-RPBOFIJWSA-N 462.619 5.583 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 224913595 IJEGTVQKMFXBDE-AWEZNQCLSA-N 473.853 5.682 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 224929632 ZHDMTNMYVSUNDF-QGZVFWFLSA-N 485.477 5.906 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccccc1-c1ncc(-c2ccc(OC)cc2OC)o1 224937676 VRXJWACWPLKQST-UHFFFAOYSA-N 456.542 6.403 0 40 JKAB C[C@H](NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1)c1ccc(F)cc1 224957401 FWFLTPJBTGISHE-HNNXBMFYSA-N 465.322 6.401 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224973333 DULQTLVBRCULSM-NRFANRHFSA-N 484.449 5.167 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 224977716 KAQMOOSYQRCAIL-MSOLQXFVSA-N 477.468 5.014 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n(-c2ccccc2)c1C 225059913 ZUQTYQIXPMRMES-WDYNHAJCSA-N 495.696 6.272 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 225325107 OWXYJZAYQSPZBC-JOCHJYFZSA-N 465.421 5.486 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)N[C@H](C)CC)cc1OCC 225484621 GFQLZAIYUKYWGK-QPPBQGQZSA-N 468.638 5.139 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)NCCC(C)C)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 225540658 HZOFBETUGQVFRC-UHFFFAOYSA-N 490.629 5.034 0 40 JKAB O=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCCC1 225556573 AZBFOZACLLHOCI-UHFFFAOYSA-N 489.487 7.089 0 40 JKAB C[C@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)C1 225579997 XIHDISQVFDCQFF-SFTDATJTSA-N 471.041 5.384 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225593260 PWBDOYOFBGLGGS-HNNXBMFYSA-N 471.425 5.308 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2sccc2C)c1 225623522 VGWBXHFVLWFNOM-FGZHOGPDSA-N 450.633 5.070 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 225712241 RWXSNJXHFNEGHZ-FDDCHVKYSA-N 479.448 5.711 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)c1 225861815 CAJBBSUQNZSYDX-UHFFFAOYSA-N 456.917 5.901 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3sc(-c4cccnc4)nc3C)C2)o1 257205181 AXZFVEDBPNKIAO-FQEVSTJZSA-N 474.586 5.121 0 40 JKAB COc1cccc(-c2ccc(C(=O)N3CCC4(CC3)CO[C@@H]([C@@]3(C)CC[C@@H](C(C)(C)O)O3)C4)cc2)c1 257257386 KPJSFLIPIHDLJE-IWVFXYMLSA-N 493.644 5.082 0 40 JKAB Cc1ncsc1-c1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccccc3Cl)o2)ccn1 257284676 PDTWRCCSQNJQLA-OAQYLSRUSA-N 464.978 5.723 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@H](c4cncc(Oc5cccc(C)c5)n4)C3)CCOCC2)cc1 257292445 QLMSRJHVCVSRDA-QHCPKHFHSA-N 471.601 5.340 0 40 JKAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC[C@@H]1c1cccc(Cc2cccc(F)c2)n1 257306573 SUWKVCPNIMIEJO-RUZDIDTESA-N 453.521 5.322 0 40 JKAB COc1cc(C(=O)Nc2ccccc2Cl)cc(Br)c1OCc1ccc(C)cc1 408552439 IKSDBHYCQJDFCM-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB CCCCOc1ccc(Br)cc1C(=O)Nc1ccc(Oc2ccccc2OC)cc1 408565801 APHUCONERGYEIU-UHFFFAOYSA-N 470.363 6.681 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 408607329 KZUDHQBVDJVNFY-UHFFFAOYSA-N 477.363 6.469 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(=O)(=O)c2ccccc2)cc1 408627936 RSCQDRQPWUAWHJ-UHFFFAOYSA-N 472.566 5.621 0 40 JKAB CCCc1nc(S/C(=C\c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)O)n[nH]1 408632752 SDNSEUJNMKTCJW-WQRHYEAKSA-N 464.374 5.861 0 40 JKAB Cc1cc(Br)ccc1NC(=O)COC(=O)CCCOc1ccc(Cl)cc1Cl 408647016 RAPIYVWIWPYWLG-UHFFFAOYSA-N 475.166 5.405 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704597 QHJACFTZYFOAIA-HHHXNRCGSA-N 472.997 6.520 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4cccc5ccccc45)cc3)S2)cc1 408787909 ASWAFJLPJSMARI-LAUBZIAYSA-N 466.606 6.581 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O 408815688 XWLRQZLSHXMAQW-IVTWHQKDSA-N 487.601 6.699 0 40 JKAB CCCc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1Cl 408835570 NZQFSIWAWFDUTM-UHFFFAOYSA-N 481.448 7.840 0 40 JKAB CCOc1cc(C)c(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1C(C)C 408873385 QEZLXYCHSOXYMN-MTJSOVHGSA-N 474.420 6.516 0 40 JKAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1 408920180 AHWZCCFOJXEALH-UHFFFAOYSA-N 468.644 5.593 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 408969398 NEKPLYJPJFQTJW-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=S)Nc2ccc3nc(-c4ccc[nH]4)c(-c4ccc[nH]4)nc3c2)C1 408978925 OTLRRSPZBVTBLX-XRHLQHRESA-N 470.646 6.217 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(Cl)cc3)N2[C@H]1c1cccc(Cl)c1Cl 408988631 IQBLFQLERPAYKO-FQEVSTJZSA-N 479.816 6.942 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4)c(OC)c3)C(=O)O2)cc1 409003140 DVVYFXLLVAKDDH-QJOMJCCJSA-N 471.509 5.438 0 40 JKAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)C(C)C)c1 409051803 FDFBDQKDAYSBTD-QHCPKHFHSA-N 479.650 5.105 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc3c4c(cccc24)CC3)cc1 409173975 QMFJJUBJZIKFOI-XIFFEERXSA-N 480.611 7.613 0 40 JKAB COc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1Cl 409185364 XZIBKRVADCXZNF-XMMPIXPASA-N 452.963 5.375 0 40 JKAB CC(C)c1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 409185440 YYZSARHNKQSYFW-UHFFFAOYSA-N 480.674 5.683 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 409190200 MNVUWYLUXRBPDX-YDZHTSKRSA-N 479.388 7.237 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4Cl)cc3)C(=O)O2)cc1Cl 409205202 AFXKMSXCKKYRGL-MTJSOVHGSA-N 452.293 5.866 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 409214210 WFYBQUOFTUWKAD-VAKHEIKFSA-N 453.438 5.343 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409270825 RKJQJEAATLDYSN-UHFFFAOYSA-N 487.427 6.947 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409271799 NGEWHWPHAPZTAG-UHFFFAOYSA-N 483.406 6.013 0 40 JKAB CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(Br)cc1 409362880 SVEMFMHZEKEJCI-UHFFFAOYSA-N 481.213 5.465 0 40 JKAB COc1c2c(cc3c1[C@@H](Cc1ccc(NC(=O)c4ccc(OC(C)C)cc4)cc1)N(C)CC3)OCO2 524731211 OBHCWDJIKYXALR-XMMPIXPASA-N 488.584 5.235 0 40 JKAB biogenic Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3cccc(OCCCn4nc(C)cc4C)c3)C2)c1 585272169 QHZUSOZRIMROGQ-NDEPHWFRSA-N 498.067 5.337 0 40 JKAB CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCC3(O)CCCCC3)cc2)CC1 585274581 YMDMSIHTEMMQIC-MUUNZHRXSA-N 471.613 5.350 0 40 JKAB CCN1CCCCN(C(=O)c2cccc(F)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643551224 WGFOXHPHHVTXBR-VWLOTQADSA-N 474.576 5.214 0 40 JKAB Cc1ccc(C(=O)N2CCCCCN(C)C(=O)c3ccccc3OC[C@H]2Cc2ccccc2)cc1 643560833 CONKDHVDZLTLJN-AREMUKBSSA-N 470.613 5.383 0 40 JKAB O=C(c1cnc2ccccc2n1)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643568169 MZBJBDYMCWLECZ-LOSJGSFVSA-N 477.612 5.121 0 40 JKAB CC(C)(CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CNCCCCCO2)c1ccc(F)cc1 643583516 FQTWLBZZOHTQKP-UHFFFAOYSA-N 474.620 5.776 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)c1 1083102840 IHGYPYUAAGXPGH-MRXNPFEDSA-N 473.356 5.725 0 40 JKAB CC(C)(C)OC(=O)N1C[C@H]2[C@H](Cc3cccc(-c4cnc5ccc(Cl)cn45)n3)CC[C@H]2C1 2037845826 LLBVZYAAICGEPB-ZWOKBUDYSA-N 452.986 5.485 0 40 JKAB O=C(NCCc1ccccn1)c1ccc2c(c1)Cc1cccc(c1)CN(CC1CC1)CCCCCO2 2037949528 SFUCIJLJBMGPIG-UHFFFAOYSA-N 483.656 5.420 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3SC)n2)cc1 646620 UFJZIPZYWNWNAQ-UHFFFAOYSA-N 465.522 5.624 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1ccc(F)cc1 809026 JHVGOKKFGRCDTF-UHFFFAOYSA-N 458.230 5.491 0 40 JKAB COc1ccc(OC)c(-c2csc(N(CCc3ccccc3)C(=O)COc3ccccc3)n2)c1 881045 RXOGRILOEIEYNM-UHFFFAOYSA-N 474.582 5.482 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 1332275 FQEWMUARACSHRI-HSZRJFAPSA-N 483.081 5.482 0 40 JKAB Cc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(F)cc2)cc1 1333117 HTSFBBMVGOXLCW-DEOSSOPVSA-N 458.468 5.090 0 40 JKAB c1ccc([C@]2(c3ccc([C@@]4(c5ccccc5)Oc5ccccc5S4)[nH]3)Oc3ccccc3S2)cc1 1616163 XGKFRPRNANMRDG-KYJUHHDHSA-N 491.637 7.786 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2oc(-c3cccc(I)c3)nc2c1 2053153 ZRNNKTFVSQIEBN-UHFFFAOYSA-N 454.267 5.660 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)c3)nc2c1 2063292 WJOHVEVMCKOFOP-UHFFFAOYSA-N 463.320 7.622 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(=O)OC)c3ccccc3n2)cc1 2084158 YGXAKHUYYJOBPW-UHFFFAOYSA-N 460.555 6.018 0 40 JKAB Cc1c(OC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)ccc2c(-c3ccccc3)cc(=O)oc12 2093117 FVRZWXFXWKWJIQ-DEOSSOPVSA-N 499.563 5.810 0 40 JKAB biogenic O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 2144631 BEXGUQLXPBZKRQ-UHFFFAOYSA-N 460.961 7.213 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1-c1ccc(C)cc1 2203919 JBJDRQGZXLAIQM-UHFFFAOYSA-N 488.613 5.593 0 40 JKAB CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1OCc1ccccc1Cl 2268925 ABXZAVFXVKHBEL-MHZLTWQESA-N 488.971 6.677 0 40 JKAB CCc1cccc(-n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)c1 2364512 LAIFHTYDBYJDKE-LJQANCHMSA-N 463.585 5.469 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCc4ccccc4F)n12)C[C@@](C)(CC)OC3 2374854 RLHXTCCTHPJLNQ-HSZRJFAPSA-N 488.679 6.514 0 40 JKAB CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1OC(=O)c1ccc(OC)c(OC)c1 2394443 UJRRIWRDUNUBFT-UHFFFAOYSA-N 487.533 5.869 0 40 JKAB biogenic CCCOC(=O)c1ccc(-n2c(N)c(C(=O)OCC(CC)CC)c3nc4ccccc4nc32)cc1 2394744 RNRPYQATFKAGFJ-UHFFFAOYSA-N 474.561 5.316 0 40 JKAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2397049 AISLOTZVHOXJCL-QHCPKHFHSA-N 463.530 5.062 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3C(=O)O)c(-c3ccccc3)c2)cc1 2422781 ZXXLQJJHBRONBL-UHFFFAOYSA-N 456.541 8.061 0 40 JKAB CSc1nc(NCCc2ccccc2)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 2447097 DEUINXSPEXGGAX-UHFFFAOYSA-N 492.714 6.666 0 40 JKAB C[C@@H](c1ccccc1)n1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nc2ccccc2c1=O 2657226 YICSOTVPYJMIOR-INIZCTEOSA-N 474.973 6.002 0 40 JKAB C[C@@]12Oc3ccccc3[C@@H](NC(=S)N1c1ccc(Cl)cc1)[C@H]2C(=O)Nc1ccc(Cl)cc1 2962694 ZENBMVALXXRIMC-IMSXRSKXSA-N 484.408 5.793 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(Cl)c4)c3N2)cc1 3012657 NGTHQJVSYZFGKT-ROUUACIJSA-N 469.294 6.411 0 40 JKAB CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1 3229751 ZZBFPSHIWWVDTD-UHFFFAOYSA-N 468.018 6.725 0 40 JKAB CCC[C@H](C)NC(=O)CSc1nc2cc(-c3ccc(C)cc3)sc2c(=O)n1Cc1ccccc1 3285216 CLWUGMNFROBQAC-IBGZPJMESA-N 491.682 5.879 0 40 JKAB COc1cccc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C3N(Cc4ccccc4)c4ccccc4N32)c1 3289823 UDGIIVRZEGDMFV-SSEXGKCCSA-N 497.602 6.807 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)c1C 3292864 GJDDXADRJDGBOI-UHFFFAOYSA-N 476.577 5.449 0 40 JKAB O=C(COC(=O)[C@H](Sc1ccccc1)c1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl 3293869 LJJKRKSBCYXTOX-LJQANCHMSA-N 480.895 5.769 0 40 JKAB COc1ccc(N(CCOc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 3342270 DPLVOAVPIZXFRL-UHFFFAOYSA-N 476.392 5.040 0 40 JKAB O=C(COc1ccccc1C(=O)Oc1ccc(F)cc1Cl)Nc1ccc(Br)cc1 3343294 STZAMDNAJBEQGZ-UHFFFAOYSA-N 478.701 5.478 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccncc1 3409524 OOSNXWAKHOWOMQ-UHFFFAOYSA-N 491.620 5.636 0 40 JKAB COc1cccc(-c2nnc(S[C@@H](C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3)n2C)c1 3415716 MMAQTQVOOHRATJ-HSZRJFAPSA-N 472.570 5.165 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)NCC4CCCCC4)c4ccccc4n3)ccc2c1 3450255 SVWRHJGPRHINRG-UHFFFAOYSA-N 482.580 5.917 0 40 JKAB CCCCCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1 4289868 IJBIKZPMZLHCCJ-UHFFFAOYSA-N 494.382 5.464 0 40 JKAB O=C(COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccccc1)Nc1cccc2ccccc12 5225240 INBQOIPNXAVPDM-SANMLTNESA-N 498.604 5.054 0 40 JKAB biogenic Nc1c(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)sc2nc3c(cc12)CCCCC3 8415705 IBIRBLUVZXVYTA-UHFFFAOYSA-N 478.042 7.244 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)Nc4ccc(C)cc4)c(N)c23)cc1 8441458 IAXXDNDPUGOCIE-UHFFFAOYSA-N 479.605 7.090 0 40 JKAB COc1cc2cc(CN(Cc3cccs3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC 8685753 IUCODZNEZITBNW-UHFFFAOYSA-N 479.627 5.314 0 40 JKAB O=C(Nc1ccccc1)c1ccc(CSc2nnc(CN3CCCC3)n2-c2ccccc2)cc1 8725956 LHWZVIZMXHQEKL-UHFFFAOYSA-N 469.614 5.408 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cc(Cl)c(Cl)cc1Cl 8759049 PQCGGGYSLYJFKG-UHFFFAOYSA-N 493.597 6.190 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(Br)ccc3Cl)c2C(N)=O)C1 8832452 XPLMFPIOQSWYGH-JTQLQIEISA-N 469.832 5.666 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)cc1 8868974 KWVGCGAHRKWDDW-UHFFFAOYSA-N 466.493 5.969 0 40 JKAB O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc2c(Cl)cccc12 8894356 SSEGGIBNUPKLLW-UHFFFAOYSA-N 475.936 5.493 0 40 JKAB COc1ccc(-c2nnc(Nc3ccc4c(c3)nc(C)n4Cc3ccccc3)c3ccccc23)cc1 8983662 NCGUJXLTQRZYDT-UHFFFAOYSA-N 471.564 6.755 0 40 JKAB Cc1ccc(OCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1 8985594 YAIWRDJGOAWCGT-UHFFFAOYSA-N 462.618 7.686 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccc(Cl)cc2)S1 9008947 YBOZHBOILHPDBG-QFIPXVFZSA-N 474.007 5.455 0 40 JKAB COc1ccc(-c2csc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)n2)cc1Cl 9166930 DABPVPSVZWBYPE-VMPITWQZSA-N 460.939 5.150 0 40 JKAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@H](c1ccc(Cl)cc1)N2 9209442 PDANSFPEHRKEIY-MHTWAQMVSA-N 494.382 5.187 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c(c2=O)[C@H]2CCCC[C@@H]2S3)cc1 9231989 IBYBHPNBTHMTGA-SFTDATJTSA-N 493.654 5.412 0 40 JKAB O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1cc(C(F)(F)F)ccc1Cl 9278497 YTQPNVBLSAXVDG-UHFFFAOYSA-N 469.897 5.831 0 40 JKAB C1=C(c2ccccc2)SC(c2ccccc2)=CC1=C1C=C(c2ccccc2)SC(c2ccccc2)=C1 9363990 AUGHHYXEFUHBLP-UHFFFAOYSA-N 496.700 9.941 0 40 JKAB CCCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(OC)cc1 9390868 GJBSRBDSFGEFDL-UHFFFAOYSA-N 454.640 5.001 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCC)cc1OCC 9409269 MWESWAIZEWNEKM-AREMUKBSSA-N 463.578 5.705 0 40 JKAB C/C(Cl)=C\CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 9428647 FDXQYPUNMLWQQO-UKTHLTGXSA-N 482.774 5.284 0 40 JKAB COc1ccc2cc([C@H]3CC(c4ccc(OC)c(OC)c4)=NN3C(=O)c3ccco3)c(Cl)nc2c1 9445570 IPKUBQFACDZNOQ-OAQYLSRUSA-N 491.931 5.499 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 9496875 KOTUONQDJVVYIH-UHFFFAOYSA-N 464.765 5.507 0 40 JKAB CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 9518347 TUMHFOXHWAZVQP-GOSISDBHSA-N 483.524 5.075 0 40 JKAB COc1cc(C)c(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1OC 9646220 UCLOEMBXTXASRI-NRFANRHFSA-N 452.938 5.166 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1 9683452 JTQFWKDYWJBIIL-GOSISDBHSA-N 488.588 5.392 0 40 JKAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2nc(-c3ccc4c(c3)CC(=O)N4)cs2)s1 9712179 CMQFBGXCHUSFMZ-UHFFFAOYSA-N 464.547 5.057 0 40 JKAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 9817428 LJDPIFJWQOAZQI-LJQANCHMSA-N 473.558 5.300 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc5c(c4)OCCO5)n2)Cc2ccccc2O3)cc1 9859693 DRGWZAILVAMSSL-UHFFFAOYSA-N 497.576 5.651 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1 9906519 JQCUOUDBBGUDJE-UHFFFAOYSA-N 473.602 5.378 0 40 JKAB CCc1cccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccsc23)c1 9970971 FWDHPPLXNQWYRF-UHFFFAOYSA-N 463.588 5.095 0 40 JKAB Clc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3cccs3)=NN2c2ccccc2)cc1 10013367 IOFGESHLKABGAP-SANMLTNESA-N 481.024 7.610 0 40 JKAB Cc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)n2)c(C)c1 10337500 NEPQDJRPXBGBNV-UHFFFAOYSA-N 490.050 5.120 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 10445087 DYWUASHXQIXCMI-QFIPXVFZSA-N 490.431 5.015 0 40 JKAB COc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nc3c(c2=O)SCC3)cc1OC 12140705 XHFCEFMLTJDMAF-UHFFFAOYSA-N 480.533 5.209 0 40 JKAB CC1(C)C[C@H](N(CCN(C(=O)c2ccccc2)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccccc2)CCO1 12296344 FWHLAGJRGFLYKO-CLJLJLNGSA-N 492.660 5.186 0 40 JKAB biogenic Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2F)o1 12475907 CBDAMKAQZXAJBY-NDEPHWFRSA-N 487.575 5.974 0 40 JKAB Fc1ccc2nc(-c3ccc(Br)cc3)nc(SCc3c(F)cccc3Cl)c2c1 12487960 YBICILOEKYCBOZ-UHFFFAOYSA-N 477.761 7.283 0 40 JKAB CCOc1ccc(N2C[C@H](C(=O)N(Cc3ccccc3)c3nc4ccc(F)cc4s3)CC2=O)cc1 12549340 YEUQJGZADPHDKA-LJQANCHMSA-N 489.572 5.420 0 40 JKAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2F)CCCC4)C1 12565847 XHAZESPKIZJORZ-HOTGVXAUSA-N 485.650 5.062 0 40 JKAB O=C(CCC1CCCCC1)Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCC1 12621413 GZGJIQOLQXDHPW-UHFFFAOYSA-N 490.069 6.040 0 40 JKAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-c2ccccc2)cc1 12685360 OTGVIWMTMMNOKT-WENCNXQZSA-N 477.564 5.151 0 40 JKAB CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)[C@@]1(c2ccccc2Cl)CCCCC1=O 12749202 KVGPATFJYIZOKT-RUZDIDTESA-N 495.004 5.460 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1 12767405 RQMLFEWQDZLDKM-IAGOWNOFSA-N 486.435 5.396 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)cc1)Cc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1 12973525 GLXYHAVSDMXNHB-UHFFFAOYSA-N 473.385 5.029 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1c(Cl)cccc1Cl)CC2 12987321 WUHANARWIUJULQ-QHCPKHFHSA-N 477.413 5.658 0 40 JKAB Cc1ccc(Sc2ncccc2C(=O)NCc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1C 13009624 CZAMLRKERHEZRZ-UHFFFAOYSA-N 491.926 5.495 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2)NC1CCCCC1 13017629 IGKNKRFQWUDOIP-HKWRFOASSA-N 498.579 5.446 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)Nc5ccc(I)cc5)(C4)C2)C3)cc1 13301015 VVRNYNZVASKZMH-ISVJADKWSA-N 471.382 6.076 0 40 JKAB Cc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13498208 LPJSGEVDCVKNNS-VWLOTQADSA-N 450.579 5.571 0 40 JKAB Cc1nnc(NC(=O)CSc2nc(-c3ccccc3Cl)nc3c2cnn3-c2ccccc2)s1 13561690 LHHBKSCIZYIYHV-UHFFFAOYSA-N 494.005 5.027 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)N3CCCCCC3)cc2c1 13584448 VBHOHEICSXTORK-UHFFFAOYSA-N 477.051 5.537 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 13668196 PKNCYPJUWLEDOG-MRXNPFEDSA-N 475.397 5.167 0 40 JKAB COc1cccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(Cc2ccccn2)C4)c1 13726226 IHJDKDUBQATDBU-UHFFFAOYSA-N 484.430 5.360 0 40 JKAB biogenic CCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3ccc(-c4cccc(Cl)c4Cl)o3)cc2s1 13945845 GXOZGKIRGXSXND-DHZHZOJOSA-N 486.380 6.864 0 40 JKAB COc1ccc(-c2cc(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)on2)cc1 14076971 XXVCLJZXGDNUNB-QGZVFWFLSA-N 454.577 5.142 0 40 JKAB O=C(Nc1ccc(-c2csc(NC(=O)c3cnc(Cl)c(Cl)c3)n2)cc1)c1ccccc1 14123449 GCIVTDSOFQKNDY-UHFFFAOYSA-N 469.353 6.017 0 40 JKAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 14269354 NMJNKRLRFDHADL-UHFFFAOYSA-N 464.978 5.658 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccc(C)cc4Cl)nc3c2)c(F)c1F 14272626 VELKGULJYBYVAU-UHFFFAOYSA-N 464.802 6.274 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)COc1ccccc1 14275550 PQJAJXLGDQXXMR-UHFFFAOYSA-N 475.570 5.519 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)c1Cl 14277974 RSMIEFMYBBQMJB-UHFFFAOYSA-N 489.786 6.767 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2C[C@@H](C)N(C(=O)C(C)C)c3ccccc32)cc1 14607271 CDLDUTSPDXFZBO-QFQXNSOFSA-N 462.615 5.713 0 40 JKAB CCOc1ccc(C(=O)CSc2nnc(-c3ccccc3OC)n2CCc2ccccc2)cc1 15089306 XRUXMVCXRMNKJB-UHFFFAOYSA-N 473.598 5.570 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)c(C)n1Cc1ccccc1 15125204 YPKGTUDFYUCMDX-UHFFFAOYSA-N 480.564 5.470 0 40 JKAB Cc1cccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccccc3C(F)(F)F)s2)c1C 15816983 QKKCLYARUVFWKF-CYBMUJFWSA-N 452.527 6.037 0 40 JKAB COc1ccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1Cl 16050462 BSVMGYYSXSRCNF-UHFFFAOYSA-N 459.954 6.444 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 16750793 DPECNTDJGBQERT-NRFANRHFSA-N 492.528 5.438 0 40 JKAB Cc1cccc(-c2nc(Nc3ccc(OCc4ccc(Cl)cc4)cc3)c3ccccc3n2)c1 16996445 ULDDEIIAXAMMSW-UHFFFAOYSA-N 451.957 7.581 0 40 JKAB CSc1ccc(CN(C)C(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)cc1 17972588 NETCJZROOUUZRB-UHFFFAOYSA-N 461.509 5.071 0 40 JKAB COc1ccc([C@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@@H]2C(=O)Nc2ccc(C)cc2)cc1 18217610 HFQAAQXEUNKLNW-XZOQPEGZSA-N 488.634 5.709 0 40 JKAB COc1cc(OC)cc(-c2n[nH]c(SCc3nnc(-c4ccc(C(C)(C)C)cc4)o3)n2)c1 19928974 AVQGRRXGDGIORR-UHFFFAOYSA-N 451.552 5.129 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2C)Cc2ccc(Cl)cc2Cl)cc1 20012418 YDAOKLYCWWPDDT-UHFFFAOYSA-N 495.403 5.579 0 40 JKAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCc5ccccc5)ncnc4c23)CS1 20171146 FSHLNADXMCIPIP-UHFFFAOYSA-N 491.686 5.299 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)c2C(N)=O)C1 20467878 SPUGKYSIQHKBEX-ZDUSSCGKSA-N 483.461 6.103 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2ccc(C(C)C)cc2)cc1 20489765 WCGFNDNSXXSOMT-UHFFFAOYSA-N 485.049 5.626 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(Cl)c(Cl)c2)cc1 20529904 OSYVYUNCVFLDDK-UHFFFAOYSA-N 481.445 5.504 0 40 JKAB Cc1[nH]nc(-c2ccc(OCCN3C[C@H](C)O[C@@H](C)C3)cc2O)c1-c1ccc(Br)cc1 20592291 XZBYBOWERCLKQH-HOTGVXAUSA-N 486.410 5.008 0 40 JKAB Cc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(C)c1I 21595645 UFZATPSIQKIKRQ-LLVKDONJSA-N 464.130 5.621 0 40 JKAB Cc1cc2occ(CC(=O)Nc3c(C(=O)N4CCOCC4)oc4ccccc34)c2cc1C(C)C 21630794 YOGFVVCCWYFTBM-UHFFFAOYSA-N 460.530 5.264 0 40 JKAB CCOc1cc(CNC(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccc(Cl)cc1 22076262 RYQUOQLFIJOWHW-UHFFFAOYSA-N 482.890 7.385 0 40 JKAB O=C(COC(=O)c1csc(NCc2ccccc2)n1)NCCC(c1ccccc1)c1ccccc1 22375090 MOUYQMVIHFPKJU-UHFFFAOYSA-N 485.609 5.250 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc4oc(=O)ccc4c3)o2)cc1Cl 22574687 RROFASOSBYHJCA-JXMROGBWSA-N 464.930 5.541 0 40 JKAB O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccc(OCc2ccccc2)cc1 22707283 XTKXGNBHLHEQTI-UHFFFAOYSA-N 470.981 7.448 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610633 SYIAROHLJQDBDN-UHFFFAOYSA-N 469.006 5.188 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 25100244 SELMMWXZXFFCHB-DTQAZKPQSA-N 458.558 5.906 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCCCCCC2)cc1 25392285 YJGBVQZHDKGUNM-MUUNZHRXSA-N 455.602 5.792 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3c(C(=O)Nc4cccc(C)c4)oc4ccccc34)no2)cc1 27662625 YBKVPYMSNOCSIM-UHFFFAOYSA-N 451.482 6.209 0 40 JKAB CC(=O)Nc1cccc([C@H](C)N(Cc2ccccc2)C(=O)c2csc(-c3cccs3)n2)c1 29060383 SOXLQYDWTYKKSX-KRWDZBQOSA-N 461.612 6.234 0 40 JKAB O=C(Nc1ccc(-c2nc3cnccc3o2)c(O)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 32074427 QYCRJBVBVYBQFB-UHFFFAOYSA-N 466.280 6.415 0 40 JKAB COc1cc2sc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)nc2cc1Cl 32127887 WOGQMDGYEXNYIB-UHFFFAOYSA-N 463.740 6.233 0 40 JKAB CCOc1ccccc1NC(=O)CS[C@H](C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 32854120 GYWJCTDETZQFHH-CYBMUJFWSA-N 455.561 5.076 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2cc(-c3ccccc3)sc2c1=O 33278125 BSSUWNXOUZSDNX-UHFFFAOYSA-N 463.628 5.801 0 40 JKAB Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 33778309 VXHCABGNYVAMHB-UHFFFAOYSA-N 486.641 6.119 0 40 JKAB Cc1cc2nc(CSc3ccccc3NC(=O)COc3ccc(C(C)(C)C)cc3)cc(=O)n2o1 35429419 PCSGXJMEPCEVFK-UHFFFAOYSA-N 477.586 5.203 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C/c1cccc(Br)c1 35647524 BAQJZLUVZSLEQV-VGOFMYFVSA-N 461.690 6.013 0 40 JKAB NC(=O)[C@@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1)c1ccccc1 36646653 NYIXBNTXKCGXIL-IBGZPJMESA-N 455.370 5.560 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccc(OC(F)F)cc1)Nc1ccccc1 44088100 XXNOXFGGAJSBLJ-UHFFFAOYSA-N 451.498 5.872 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(C)cc2C)cc1 44792694 OIYIGBMGICOYDF-UHFFFAOYSA-N 490.669 5.288 0 40 JKAB O=C(NCCC1=CCCCC1)C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1 49006479 CXDPVFWVAQGBGL-UHFFFAOYSA-N 457.578 5.022 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2s1 57316082 JXPYGIGNGCOCDU-UHFFFAOYSA-N 484.990 5.685 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642257 CKVUKAFRPKLCTQ-XMMPIXPASA-N 474.609 5.383 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccc(Cl)c(Cl)c1 59186109 VFCXVTMLXWBWTG-IUXPMGMMSA-N 494.296 7.093 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 59418718 PGZZSDSOCFHPOC-CAZKKTPXSA-N 454.740 5.741 0 40 JKAB O=C(CSCC(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1)Nc1ccccc1 59506526 YCIMORWLXQRHSI-UHFFFAOYSA-N 479.652 5.899 0 40 JKAB CCOC(=O)c1ccc2nc(C(=O)NCC3CC3)n(Cc3ccc(-c4ccccc4)cc3)c2c1 71907958 DYXUXSRRRYBDKJ-UHFFFAOYSA-N 453.542 5.068 0 40 JKAB CCC(=O)Nc1cc(C(=O)CSc2nnc(-c3ccsc3)c(-c3ccsc3)n2)ccc1OC 72338734 UFXKYRKKPFFTSX-UHFFFAOYSA-N 496.639 5.661 0 40 JKAB CCOc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cccc(Cl)c2)cc1OCC 89267945 LUXPPDCIARJGBI-UHFFFAOYSA-N 481.932 5.164 0 40 JKAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(C(C)C)cc2)cc1 96116279 HSTTWAJZSLFSHX-JYFHCDHNSA-N 455.510 5.457 0 40 JKAB biogenic O=C(/C=C/c1ccc(Cl)cc1)Nc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2 100878217 DWCIMWSSERKJFJ-XAYULXIRSA-N 488.378 6.293 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccc(OC)cc2)C=C(c2ccccc2)N3)cc1 101008421 HIRUUZGRDABWJB-PLDZGXPLSA-N 479.540 5.003 0 40 JKAB C[C@]1(C(=O)c2ccc(F)cc2)[C@@H]2c3ccccc3OC(=O)[C@]21C(=O)Oc1ccc(Br)cc1 103020939 FOCHYBGYINZYKW-BUUDZMLXSA-N 495.300 5.086 0 40 JKAB C[C@@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccs1 103060782 ZUIMXOACTKVJSS-HZMVEIRTSA-N 473.067 6.388 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)c(OC)c1 103589427 WSRKNIZYPHKTKZ-GQIPDIMPSA-N 454.570 6.253 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)c(C)c1 138615747 VDQDCZNLWBZVIB-UHFFFAOYSA-N 488.584 6.003 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 138952710 ZXMAQVWJQVIJPQ-STPMEKMUSA-N 451.953 6.072 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 222600417 LEPZBWPSRCSKQP-VWLOTQADSA-N 451.010 5.758 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 222658351 BDNPGQAOJLNBHP-NDEPHWFRSA-N 491.075 5.912 0 40 JKAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223148604 LKOHMPPKDVXUKU-MHZLTWQESA-N 493.047 5.665 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1 223181551 WTYPMZMKRSQXQB-HHHXNRCGSA-N 474.670 5.562 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223357776 MTLKBEGFNGBBJX-JOCHJYFZSA-N 473.057 5.738 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 223368356 VTWIURIAVBVERP-AJTFRIOCSA-N 460.593 5.231 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1 223404464 NIFUIVHZFFHLFU-ABYGYWHVSA-N 486.656 5.709 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NC(C)(C)C)cc1 223532975 JKFRJUKZTAPRDF-HSZRJFAPSA-N 477.476 6.211 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 223538604 JHRKHNKAYCGSFP-IBVKSMDESA-N 497.466 6.091 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 223577254 ZKKLFBMIMDDCLK-OAQYLSRUSA-N 465.421 5.267 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223618028 RYCVZCOWUPSIEI-DEOSSOPVSA-N 468.638 5.094 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 223657325 FTAZFZFVAWDBPN-HSZRJFAPSA-N 461.071 5.605 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 223728694 PCHGICIPSNSVRR-VWLOTQADSA-N 499.438 5.457 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 224112988 GXNJERDEDASOGP-HHHXNRCGSA-N 474.670 5.644 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1C 224259296 KPLFQDYWVFXPFB-SVBPBHIXSA-N 467.642 5.737 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COCc4ccccc4)c3)ccc2s1 224358155 ZNAKZTQIMUAQGK-UHFFFAOYSA-N 461.539 5.666 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1 224396728 VCWNYSZXUDTEEM-OAQYLSRUSA-N 483.461 5.179 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1 224655314 JMAPLHDLUPILOH-HSZRJFAPSA-N 489.454 5.024 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc2ccccc12)[C@H](Cc1ccccc1)C(=O)NC(C)C 224785691 ZBRKYANSWULYMH-GDLZYMKVSA-N 494.635 5.692 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 224816026 UFJUQKZHFXURCR-OAQYLSRUSA-N 477.048 6.292 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224841647 PJBJINJFGARDIX-LJAQVGFWSA-N 498.667 5.690 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224848038 HCDZGFXRESRARV-AREMUKBSSA-N 495.088 5.905 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224972066 LIADLDFBJNOHCR-GOSISDBHSA-N 463.449 5.993 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225005326 OTNMBHWXSIBPHZ-AREMUKBSSA-N 466.691 5.793 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)c(Cl)c1 225066524 UZQMNZOLLWMKTB-XMMPIXPASA-N 475.460 6.101 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC2CCCCC2)cc1 225090585 DXKZMLQHHTZNEF-AREMUKBSSA-N 450.623 5.193 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 225122055 ITGDTPDCAVBGGH-SANMLTNESA-N 466.691 5.875 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 225153048 NJONVXBDBSQVCZ-XMMPIXPASA-N 457.014 5.147 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 225280537 GZQIZJZODIIITN-SJLPKXTDSA-N 465.421 5.321 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225286114 HPBLLSRYRBGRQR-PMERELPUSA-N 482.668 5.935 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 225342368 FWCPZLHXYNVKHW-RTBURBONSA-N 485.455 6.411 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1 225353665 IWDOOEGNTUTRHW-FTJBHMTQSA-N 469.614 5.291 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 225460015 YKVGFWLRRPZCCW-RUZDIDTESA-N 497.010 5.414 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 225515498 BFAIXRZHNPXVKX-NDEPHWFRSA-N 474.620 5.541 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 225695975 ZEVXQIBRHXWBQB-DYESRHJHSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 225720833 SFAPHKIUQTUBEY-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCOc3ccccc3Cl)c2)cc1 225780471 RPPUIERZFSCTKK-UHFFFAOYSA-N 467.034 6.234 0 40 JKAB Cc1csc(Nc2cccc(C(=O)N3CCC[C@H](c4cccc(-c5ccc(F)cc5)n4)C3)c2)n1 257200164 ACFVLPZZKANMSF-NRFANRHFSA-N 472.589 6.416 0 40 JKAB COc1cccc(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 260922564 HLAWUOACEKNWDT-JOCHJYFZSA-N 480.630 5.002 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 408573940 FYLBRHXKGOSTIB-PMERELPUSA-N 478.617 5.980 0 40 JKAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 408575783 RASVRNJJHCXAOJ-UHFFFAOYSA-N 453.007 6.413 0 40 JKAB COc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OCc1cccc2ccccc12 408609212 MGIPTRSMLOUINS-UHFFFAOYSA-N 496.832 7.764 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1 408635604 FSYXHTNCQUOHHO-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccccc1)Nc1ccc(Oc2ccccc2Cl)cc1 408644834 HRBZMHDCMIIXGU-UHFFFAOYSA-N 452.894 5.033 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)c1 408656853 JIQFDUUEXLUHLO-QFIPXVFZSA-N 486.568 5.247 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)c2C)cc1 408673077 YKMWWZXFZCQKGG-UHFFFAOYSA-N 478.470 6.333 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCC(Cc3ccccc3)CC2)cc1 408675902 LSEHUCZTVCNPHQ-UHFFFAOYSA-N 452.554 5.279 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(Cl)cc2)cc1Cl 408693696 BYJSZFHMGIWGPP-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Cl)cc2Cl)nc1-c1ccc(Cl)cc1 408694077 HYMIIFYZKHKWCS-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cc(Cl)ccc3C)nn2-c2cc(Cl)ccc2C)cc1 408697393 GYRUVQZINFNQQT-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1 408732386 QKUPTWUBNRAIEV-UHFFFAOYSA-N 493.404 7.826 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1 408750173 LBLXSSMRAVQTCC-UHFFFAOYSA-N 487.606 5.951 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2cc(Br)ccc2O)C1=O 408805442 KBKHUEJDQVJQGU-WENSYSQISA-N 472.428 6.209 0 40 JKAB CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)N(C)C1=S 409036022 JYXRMEDZFVUVTP-MFOYZWKCSA-N 455.794 5.646 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)N1Cc1ccccc1F 409067505 FAKHLZNWDVRPKD-WGOQTCKBSA-N 452.485 5.651 0 40 JKAB CCCc1sc2nc(SCc3ccc(Cl)cc3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409114796 LFFOBVWUJVXVGY-UHFFFAOYSA-N 469.075 7.271 0 40 JKAB CCc1sc2nc(SCc3ccc(Br)cc3)n(-c3ccc(C)cc3)c(=O)c2c1C 409115282 IIBABLOUKQGLCS-UHFFFAOYSA-N 485.472 6.681 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 409126100 LFIFBBZNRINTPF-JLPGSUDCSA-N 474.969 6.615 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)Oc1ccccc1Cl 409152078 JKXLSUYPOSLXKU-CQSZACIVSA-N 465.406 5.784 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccccc3OC(=O)c3cccc(C)c3)C(=O)O2)cc1OCC 409188793 AMYHUKQGAKTLLF-JWGURIENSA-N 471.509 5.356 0 40 JKAB Cc1nc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)O)n[nH]1 409192425 XJJQRQYEYXFQHR-MFOYZWKCSA-N 480.771 5.326 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 409222316 WQRKWHKPZGJORR-LPYMAVHISA-N 462.336 6.094 0 40 JKAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2CC)c1 409345191 KTSHTNNZUBRKPT-UHFFFAOYSA-N 496.633 5.216 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)CCc2cc(C(=O)N(CC(=O)O)Cc3ccccc3Cl)ccc2O1 585266974 FBBLUQLZMYFJFN-MHZLTWQESA-N 498.406 6.047 0 40 JKAB OC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2cccc(OCCN3CCCCC3)c2)CC1 585281263 XYHVEAKTVUAANL-UHFFFAOYSA-N 493.475 5.264 0 40 JKAB Cc1c(C(=O)N2CCC(N3C[C@@H](C)O[C@H](C)C3)CC2)cccc1-c1ccc(OC(F)(F)F)cc1 585294356 ZBYYNCHKRLJUSH-QZTJIDSGSA-N 476.539 5.274 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccccc3F)CC2)C1 643589303 UENFDUCPNJIDBM-UHFFFAOYSA-N 466.641 5.812 0 40 JKAB CC(C)(C)P(c1ccccc1[C@@H](N[S@](=O)C(C)(C)C)c1cccc2ccccc12)C(C)(C)C 1857795261 YUSQSKNVFUIHQG-OOOSNSGVSA-N 481.686 7.685 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)c1ccccc1 1889283839 WXPROVOMHYNFTO-CPQXTXGVSA-N 498.663 7.400 0 40 JKAB Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4CCCCN4C(=O)OC(C)(C)C)CC3)n2)s1 2037835881 FJANVQHRYJADEK-HXUWFJFHSA-N 485.654 5.086 0 40 JKAB Cc1cc(NC(=O)c2sc3nc(-c4ccc5c(c4)OCO5)ccc3c2N)ccc1Br 661434 FIYITKXONFXQIV-UHFFFAOYSA-N 482.359 5.597 0 40 JKAB O=C(NCc1ccco1)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 845336 HNQRTFORDFYHIW-UHFFFAOYSA-N 455.223 5.245 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)c3ccc4c(c3)OCCO4)c2c1 922154 FUESMTZJRLQBSG-UHFFFAOYSA-N 460.530 5.745 0 40 JKAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1-c1ccccc1 924705 ZFYZHORESYFKBB-UHFFFAOYSA-N 480.977 5.239 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(c4ccc(F)cc4)C3=O)cc2)c1 938702 IKMODTOUKYJGDN-UHFFFAOYSA-N 463.896 5.131 0 40 JKAB COc1ccc([C@H](C)NC(=O)Nc2cccc(NC(=O)N[C@@H](C)c3ccc(OC)cc3)c2)cc1 1029639 PIBIBUWNPDXEKT-ROUUACIJSA-N 462.550 5.469 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)Cc2c(Cl)cccc2Cl)cc1 1094482 GWELYYBFPQVESH-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB COc1cc2cc(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC 1335763 OKGLHKPMMRZSJQ-UHFFFAOYSA-N 495.938 5.572 0 40 JKAB COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3)[C@@H]2c2cccc(Cl)c2Cl)cc1OC 1421955 GUSOWVOBVURMTM-BJKOFHAPSA-N 472.368 5.584 0 40 JKAB O=S(=O)(c1ccccc1)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@]1(Cl)Br 1712206 WZFACOQZAJGHLM-XABBQPORSA-N 459.792 5.450 0 40 JKAB COc1ccc(NC(=S)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 1760294 QIWUFCQFCDQUCM-UHFFFAOYSA-N 491.660 7.516 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc([C@H](C)CC)cc4)c3)nc2c1 1858866 ZGJHGJMNELTGDN-MOPGFXCFSA-N 491.031 8.193 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4OC)c(C(F)(F)F)oc3c2)cc1 2096221 CGMOBEHUVHQLKP-UHFFFAOYSA-N 470.399 5.715 0 40 JKAB biogenic CCCc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(=O)OCC)c3ccccc3n2)cc1 2105989 MMYHEWHASBNQFD-UHFFFAOYSA-N 472.610 6.962 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccccc1Cl 2203190 HUWTVGPLMBIQDG-UHFFFAOYSA-N 476.912 6.056 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)cc1 2240961 XLYGVUCYOIHHSO-XMMPIXPASA-N 494.374 6.205 0 40 JKAB O=C1c2ccccc2N[C@H](c2ccc(Br)cc2)N1c1cccc(Br)c1 2274689 REEWAMXFKYDUSV-IBGZPJMESA-N 458.153 5.983 0 40 JKAB CCOC(CSc1nc(SCc2ccccc2)nc2sc3c(c12)CC(C)(C)OC3)OCC 2356397 SBQCDEXDPIPZTI-UHFFFAOYSA-N 490.716 6.326 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2c(Cl)cc(Cl)cc2Cl)cc1 2360188 FQPMYCPBROTJND-UHFFFAOYSA-N 475.759 6.111 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCC(C)C 2429371 CXEOJLPGIPYJNT-DEOSSOPVSA-N 493.943 5.828 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(OCc2ccccc2)cc1)c1cccs1 2436245 FQPWXTFNAKEQLN-UHFFFAOYSA-N 488.594 5.815 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2cccc(C)c2)cc1 2453354 WHIQXSDLVMLRIW-UHFFFAOYSA-N 462.550 5.430 0 40 JKAB Clc1cc(Cl)c(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1Cl 2521595 XIFFTDRFWYFAPO-UHFFFAOYSA-N 464.217 9.234 0 40 JKAB biogenic O=C(O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3ccc(Cl)c(Cl)c3)nc2c1 2620756 VUJWPUBMEPUDMX-UHFFFAOYSA-N 471.365 5.742 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)c1nc(N2CCOCC2)c2c3c(sc2n1)CCCC3 2628587 PTVMAFYIGADUMT-UHFFFAOYSA-N 455.583 5.305 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 2632275 UVHQMMSETNNHMK-UHFFFAOYSA-N 452.354 6.229 0 40 JKAB CCCN(CC(=O)Nc1ccc2ccccc2c1)S(=O)(=O)c1cc(Cl)ccc1Cl 2646296 OJLKVMZTIBZOLY-UHFFFAOYSA-N 451.375 5.186 0 40 JKAB Cc1cc(C(=O)CSc2nc(-c3ccccc3Br)n[nH]2)c(C)n1Cc1ccco1 2662666 CYTZMYLFXHRGHA-UHFFFAOYSA-N 471.380 5.269 0 40 JKAB CCOc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1 2714160 AORSZIYCJIFNPT-UHFFFAOYSA-N 474.486 7.249 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)[C@@H](C)CCc4ccco4)cc3n2)cc1C 2731368 ZZNSVMXYJIQAPX-KRWDZBQOSA-N 470.495 5.718 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1c(-c2ccccc2Cl)noc1C 2754211 CBEIRAAIGNNELJ-UHFFFAOYSA-N 480.973 6.769 0 40 JKAB O=C(NC(=O)c1ncc(C(F)(F)F)cc1Sc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 3047595 IVPXBUJFPSCMNJ-UHFFFAOYSA-N 486.302 6.520 0 40 JKAB Cc1ccc(N[P@@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C)c(Cl)c1 3197803 BGIPULGYVXYPCQ-UMSFTDKQSA-N 493.910 6.236 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(-c3nc4ccccc4s3)cc2)sc2c1CCCC2 3237280 RCHJEVPWPXZFAB-UHFFFAOYSA-N 492.622 6.098 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3292521 ZWLQGYSNOAXFQS-UHFFFAOYSA-N 493.869 5.610 0 40 JKAB Cc1ccc(OCCCC(=O)Oc2ccc(N(C)S(=O)(=O)c3cc(C)ccc3C)cc2)cc1 3341182 AZNCDODDLHYXDN-UHFFFAOYSA-N 467.587 5.202 0 40 JKAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2ccc(Cl)cc2Cl)c1 3353980 JHKNBYFMBSGPJK-OAHLLOKOSA-N 475.397 5.063 0 40 JKAB O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2nnc(-c3cccs3)n2-c2ccccc2)C1=O 3356396 SCVJDXRADRKVJR-NRFANRHFSA-N 492.601 5.449 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(Cl)cc2Cl)cc1 3370231 JMKDOLYWOKXHPG-UHFFFAOYSA-N 496.347 5.144 0 40 JKAB O=C(Nc1nnc(C2CC2)s1)c1cc(-c2cccc(Br)c2)nc2ccccc12 3397522 QOHFFCCKEJIZJV-UHFFFAOYSA-N 451.349 5.646 0 40 JKAB CCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1 3643865 PZBHIJJBZOUYNA-OAQYLSRUSA-N 475.570 5.697 0 40 JKAB CC(C)COP(=O)(OCCCCOP(=O)(OCC(C)C)OCC(C)C)OCC(C)C 4705695 BVBQACTUBWMOAU-UHFFFAOYSA-N 474.512 6.706 0 40 JKAB Cn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1ccc(NC(=O)c2ccccc2)cc1 6075438 YIKGBQNKUYZTID-UHFFFAOYSA-N 456.615 6.324 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1C 6410223 VYHZGMOSKJFBFC-HXUWFJFHSA-N 473.617 5.922 0 40 JKAB C[C@@H](Oc1ccc(Br)cc1Br)C(=O)Nc1ccc(Cl)c(Cl)c1 8452403 ONMULTHYYSXSAF-MRVPVSSYSA-N 467.972 5.924 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Oc1ccc(Br)cc1Br 8453349 NLBZKBWDNWJRSE-STQMWFEESA-N 455.190 6.131 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 8591765 RZNLSJPYHLMBNT-UHFFFAOYSA-N 498.651 5.892 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)N1CCc2ccccc21 8671495 JUPSYJZFEBZUNC-KRWDZBQOSA-N 452.649 5.506 0 40 JKAB COc1ccc(-n2c(SCC(=O)NCCc3cccs3)nnc2-c2ccccc2)cc1Cl 8721372 HODVCRUVQCRYPB-UHFFFAOYSA-N 485.034 5.109 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=Cc5c(ccc6ccccc56)N4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)cc1 8742759 XRMGIPUNQCJPDW-AUAHOFGGSA-N 484.555 5.421 0 40 JKAB Nc1c(C(=O)Nc2cc(F)ccc2F)sc2nc(-c3cc(Cl)ccc3Cl)ccc12 8783379 GFKXAFYHACJIDB-UHFFFAOYSA-N 450.297 6.383 0 40 JKAB CCc1ccc(Cc2cnc(NC(=O)c3oc4ccccc4c3COc3ccc(C)cc3)s2)cc1 8818917 DVEWGDYTRVBBTK-UHFFFAOYSA-N 482.605 7.182 0 40 JKAB COc1ccc(Br)cc1[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1 8834470 MBGIOMJWXMWERG-QFIPXVFZSA-N 490.444 5.561 0 40 JKAB CCOc1cccc([C@@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2CCc2ccc(OC)cc2)c1 8845523 OSKBCMPYOVBSAT-MUUNZHRXSA-N 497.595 5.594 0 40 JKAB CCOc1ccccc1NC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@H](C)C2 8856826 PCSFHJKGCZEHLK-RNICHOSVSA-N 492.685 6.679 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OCC 8868361 QDJGMVNFSPWEDF-XMMPIXPASA-N 459.498 5.237 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2cccc(C)c2C)CC1=O 8871354 WDZGSGRWDJXOOO-DEOSSOPVSA-N 497.639 6.432 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 9063982 FBKOTNOBXVVAHC-UHFFFAOYSA-N 471.369 5.672 0 40 JKAB CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccccc1)[C@@]21C(=O)Nc2ccccc21 9111302 XWVYRVUODLHGCT-WASVBOSJSA-N 490.603 5.665 0 40 JKAB O=C(c1ccccc1)[C@H]1C(c2ccc(OCc3ccccc3)cc2)=NO[C@@]12C(=O)Nc1ccccc12 9129729 RZZARDLIXKQZLO-PDDLMNHVSA-N 474.516 5.347 0 40 JKAB CCCCCOc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc1 9215896 ZKUFTSCAMYBVJH-LAUBAEHRSA-N 459.612 5.063 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(c2=O)[C@@H]2CCCC[C@@H]2S3)c1 9231994 XOCWQKOBSXVQFN-UXHICEINSA-N 481.618 5.543 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc(Cl)c(Cl)c1)N(Cc1cccnc1)C3=O 9234662 VGXGNFNXSKXTKR-NRFANRHFSA-N 485.754 6.202 0 40 JKAB Cc1nnc(CSc2nnc(-c3cccc(N(C)C)c3)n2-c2ccc(Cl)c(Cl)c2)o1 9255487 GWAFTPDRIFLSEO-UHFFFAOYSA-N 461.378 5.291 0 40 JKAB CC(C)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9293690 RBFYMBCXCUSEOI-LOSJGSFVSA-N 455.949 5.663 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccc(Cl)cc2)cc1 9296218 XFWHTBYUGLWEBZ-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB COc1ccc(CCNc2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)cc1OC 9345347 RQDMZEJBNOUVAE-UHFFFAOYSA-N 479.024 6.327 0 40 JKAB CCOc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@@H]3c2ccccc2)cc1OC 9346232 XLKODRAUQKFWAG-IZZNHLLZSA-N 498.608 5.967 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1 9409155 HGRGFATUSQUHLJ-GDLZYMKVSA-N 481.596 6.139 0 40 JKAB CCc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(OC)cc4)c3N2)cc1 9410432 YSDVNFWVVPHGFX-SFTDATJTSA-N 458.484 5.044 0 40 JKAB COc1cc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccc(C)cc2C)cc(OC)c1OC 9428712 HBFPGEZZUWDUTJ-UHFFFAOYSA-N 486.568 5.326 0 40 JKAB COc1ccc(C(=O)CSc2nn(-c3ccc(Cl)c(Cl)c3)c(=S)s2)c(OC)c1 9467470 VJVTYGPUSCDCBK-UHFFFAOYSA-N 473.428 5.962 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)cs1 9500785 OVWPBTVWIABOOB-HNNXBMFYSA-N 496.683 6.665 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)n1-c1ccc(Cl)cc1 9562962 MFSOONILEKKNBV-IRXDYDNUSA-N 471.026 5.193 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)c1 9579507 OXAKDNOJXJXOCQ-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB COc1ccc(-n2c(SCc3nc4ccccc4s3)nc3ccccc3c2=O)cc1OC 9663413 CONYNCAJUOQKIF-UHFFFAOYSA-N 461.568 5.305 0 40 JKAB O=C(CN(C(=O)c1cc(Br)c(Br)s1)c1ccccc1)Nc1ccccc1 9747919 LUVHUSFYTBGRJN-UHFFFAOYSA-N 494.208 5.559 0 40 JKAB COc1ccccc1NC(=O)c1cc(SCC(=O)Nc2cccnc2Cl)nc2ccccc12 9767595 NEUVJQCUVDEUPB-UHFFFAOYSA-N 478.961 5.275 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3ccc(-c4nnc(-c5ccc(C)cc5)o4)cc3)cc2)CC1 9782421 YMHYESXFHQPIIH-UHFFFAOYSA-N 467.573 5.106 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc(I)cc3C)o2)cc1Cl 10035128 INPKBDVVHUZBMO-UHFFFAOYSA-N 451.691 6.074 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2C)cc1 10059440 FYKUIBWYMVSOIR-UHFFFAOYSA-N 465.966 5.084 0 40 JKAB CCc1ccc(Nc2nc(Nc3ccc(CC)cc3)nc(N[C@H](C)C(=O)Nc3ccccc3)n2)cc1 10059952 VRFUIGXGKQFHIO-LJQANCHMSA-N 481.604 5.923 0 40 JKAB CC(C)(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 10333745 XWMQXPSAFDVJAE-UHFFFAOYSA-N 471.022 6.010 0 40 JKAB CC(=O)N(c1nc(COC(=O)c2ccc(Br)cc2)cs1)c1ccc(C)cc1C 11081369 XNTIOCPPDIYGMM-UHFFFAOYSA-N 459.365 5.564 0 40 JKAB O=C(CSCC(=O)Nc1ncc(Cc2ccccc2Cl)s1)Nc1cccc(Cl)c1 12273695 NJWFYSOPNIURPU-UHFFFAOYSA-N 466.415 5.351 0 40 JKAB Cc1cccc(OCc2c(C(=O)Nc3ncc(Cc4ccc(C(C)C)cc4)s3)oc3ccccc23)c1 12273966 RZPBJQAYXHDDHZ-UHFFFAOYSA-N 496.632 7.743 0 40 JKAB Cc1ccc(C(=O)N(CCN(Cc2ccccc2)C(=O)c2ccc(C)cc2)Cc2ccccc2)cc1 12403702 IXADNDYUQPOESF-UHFFFAOYSA-N 476.620 6.288 0 40 JKAB CCCCc1nc2cc(NC(=O)NCc3ccccc3)c(C)nc2n1Cc1ccc(Cl)cc1 12484858 IAGSRHMJEZGDRH-UHFFFAOYSA-N 461.997 6.106 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)ccc1F 12605067 AAEFKJOFCYIOBI-OAHLLOKOSA-N 499.589 5.078 0 40 JKAB C[C@@H]1CCC[C@H](NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)[C@@H]1C 12653317 PPLHKITUTHCKBG-QINHECLXSA-N 456.562 5.246 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccco3)n2[C@H]2CCCC[C@@H]2C)cc1 12788663 HMWVYAWWVBZFIN-UWJYYQICSA-N 454.596 5.049 0 40 JKAB CCC(CC)n1c(COc2ccccc2Cl)nnc1SCC(=O)c1cc(C)c(C)cc1C 13069405 KGNREWNSLUVYLM-UHFFFAOYSA-N 472.054 6.772 0 40 JKAB Cc1cc2cc(CN(CCc3ccccc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C 13498852 AGSLGVJCJUTKLX-AREMUKBSSA-N 486.664 5.328 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499596 LLWVLEBRPBAQBS-SANMLTNESA-N 486.664 5.738 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)[C@H](c2nnnn2Cc2ccco2)C(C)C)cc1 13500344 QFSBBVPLJDTZGM-MHZLTWQESA-N 496.615 5.172 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)Nc3cccc(Cl)c3)cnc2n1Cc1ccc(Cl)cc1 13509801 HFEONQHOPODNMY-UHFFFAOYSA-N 482.415 7.081 0 40 JKAB O=C(c1cccc(F)c1)N(CCc1ccc(Cl)cc1)Cc1cc2cc3c(cc2nc1Cl)OCO3 13562021 KLJPJKJWAHRKMF-UHFFFAOYSA-N 497.353 6.295 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3ccc(C)c(C)c3)S(C)(=O)=O)ccc21 13681375 KITWWXKACKBIJG-UHFFFAOYSA-N 477.630 5.616 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713862 PTIOLQLYNLBKFF-QHCPKHFHSA-N 485.005 5.063 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1-c1ccccc1 13804221 UNNQMSLWGZSAGN-UHFFFAOYSA-N 479.005 5.928 0 40 JKAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)S(C)(=O)=O)cc1 14154497 JDLKPPJYQJQVHO-HXGHNENCSA-N 466.647 5.328 0 40 JKAB O=C(N[C@@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)OCc1ccccc1Cl 16449812 XAELNXNEZOZYJE-CQSZACIVSA-N 487.008 6.137 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4sc5ccccc5c4Cl)c3)nc2c1 16610754 NFIAUYNURQDYQX-OAHLLOKOSA-N 460.986 8.129 0 40 JKAB Cc1ccc(SCc2nn(CC(=O)Nc3cccc4ccccc34)c(=S)n2-c2ccccc2)cc1 16769391 AEVJIKCUPMDSQV-UHFFFAOYSA-N 496.661 6.796 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c(-c3ccc(C)cc3)csc2c(=O)n1CC 16846224 NALDLCRNTRMDGH-UHFFFAOYSA-N 479.627 5.583 0 40 JKAB Cc1ccccc1N1C(=O)c2ccc(C(=O)N(C)Cc3cccc(Cl)c3Cl)cc2C1=O 17916834 CBMACIQNKAPTSS-UHFFFAOYSA-N 453.325 5.375 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN12 19798972 DYZBMYDWVIJHMS-REWPJTCUSA-N 467.750 5.855 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)N[C@H]1CCCc2ccccc21 20022393 DJTBPQCAUFPDHS-QHCPKHFHSA-N 485.005 5.022 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(OC)c(COc2ccccc2C2CCCCC2)c1 20111671 TWZXUEVPHWTFOI-HKBQPEDESA-N 496.651 7.047 0 40 JKAB biogenic Cc1ccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C 20459739 WDEZRXRASCIIJI-VWLOTQADSA-N 464.631 5.930 0 40 JKAB O=C(CSc1nc2ccccc2n1C12CC3CC(CC(C3)C1)C2)Nc1ccc2c(c1)COC2=O 20534031 XTEHKEMCBZZBSU-UHFFFAOYSA-N 473.598 5.363 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(OCCC)cc2)n2c1nc1ccccc12 20675856 YSEISVKWHOMFSO-RPWUZVMVSA-N 463.578 5.131 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2C)c(OC)c1 21595755 LAOIDEXLFYVWJH-UHFFFAOYSA-N 489.597 6.071 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1 22109994 PKGWGXZRQIPUDD-UHFFFAOYSA-N 452.967 5.592 0 40 JKAB COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCc1cccs1 22111336 AYRPIJHYEWFIRU-UHFFFAOYSA-N 454.577 5.009 0 40 JKAB Cc1cc(NC(=O)C(C)(c2ccccc2)c2ccccc2)c(C)cc1I 22537299 GKWBFKRKRRIWNH-UHFFFAOYSA-N 455.339 5.853 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc(C)c1Cl 22563915 LWEBMPJJAQVASJ-UHFFFAOYSA-N 457.382 6.904 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4c(OC)cccc4OC)cc3)nc2c1 22747751 PJLITTWQHISDRE-INIZCTEOSA-N 489.597 6.152 0 40 JKAB Cn1cc([C@H]2Nc3ccccc3C(=O)N2CCc2ccccc2)c(-c2ccc3c(c2)OCCCO3)n1 25693160 JNIYEFFKZSFPBK-NDEPHWFRSA-N 480.568 5.058 0 40 JKAB Cc1c(C(=O)NC[C@H](c2ccc(C(C)C)cc2)N2CCOCC2)oc2cc(Br)ccc12 28291642 LJIUQJXCTHDXCM-JOCHJYFZSA-N 485.422 5.430 0 40 JKAB CC(=O)N(c1ccccc1)c1nc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cs1 28922859 QHNVYLWAXCRKMA-HSZRJFAPSA-N 458.518 5.738 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2cc(C)cc(C)c2)CC1=O 31903493 XYFQCQRYUIQQBM-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(C2CCCCC2)C[C@]1(O)C(F)(F)F 32100824 RPEZYVZMVAXAHP-ZMZPIMSZSA-N 453.288 5.180 0 40 JKAB O=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1sc2ccccc2c1Cl 32127000 NGBPVTJKBLCQRS-UHFFFAOYSA-N 454.938 7.768 0 40 JKAB CCc1ccc(CN(Cc2cccnc2)C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1 32678907 MKSZPAPUPXCHJC-UHFFFAOYSA-N 472.592 6.339 0 40 JKAB CCCc1c(C(=O)Nc2ccc(OC)cc2OC)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026862 HHBFSFNXHYVKGX-UHFFFAOYSA-N 483.528 5.298 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 33795228 BJMIVBDYKWOJOC-SNVBAGLBSA-N 490.243 6.212 0 40 JKAB CCc1ccccc1N1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S 35039346 MDZWWWQIMXUHBX-HZHRSRAPSA-N 466.027 6.887 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1cc(Cl)c(Cl)cc1Cl 35104478 WBRLZTRUOWRUBI-UHFFFAOYSA-N 490.799 6.077 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CC[C@H]3N=C(O)N([C@@H](C)c4ccccc4)C3=O)ccc21 36576000 NBBYYIDIRDSHCV-FDDCHVKYSA-N 468.557 5.419 0 40 JKAB O=C(O)c1cc(-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)nc2ccccc12 36636094 ZOTGMUUZLSDIQH-UHFFFAOYSA-N 451.322 6.898 0 40 JKAB O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cccc(NC(=O)c2ccc3[nH]cnc3c2)c1 40158105 FQWBYJZOFYUPHT-UHFFFAOYSA-N 456.836 5.322 0 40 JKAB Cc1ccc(C)c(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 44849029 FMPPOGSGRGCXLF-UHFFFAOYSA-N 462.493 5.304 0 40 JKAB COc1ccc(NC(=O)N[C@H](C)c2cccc(Cl)c2)cc1OCc1cn2ccccc2n1 48333275 ZNNXPGNXZHKJMO-MRXNPFEDSA-N 450.926 5.458 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1Cl 57251273 XNEYGXCCFKEBBQ-UHFFFAOYSA-N 479.049 5.097 0 40 JKAB CCC[C@@H](CNC(=O)c1cc(SC)ccc1Cl)NC(=O)c1cc(SC)ccc1Cl 58264075 JYJJWALLWSDTLC-ZDUSSCGKSA-N 471.475 5.766 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc(C)c1I 59294484 ZQALTQKGWCXMGW-UHFFFAOYSA-N 479.170 5.342 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 59433416 FPXNLDSZEASPEI-FGEXJBCWSA-N 458.355 5.410 0 40 JKAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3ccc(Cl)cc3)c(=O)c12 67260351 BDNUMCRPBNXGLL-UHFFFAOYSA-N 469.353 5.839 0 40 JKAB CCOC(=O)c1c(NC(=O)C23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)sc2c1CCCC2 100812096 XMBJXZAQNNQQFD-KAJWEHKCSA-N 466.441 5.476 0 40 JKAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 102261293 KABIDZPHCUMJDC-DSPQJCBJSA-N 473.447 5.410 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)cc2)cc1 103032021 UHGZHSKRQHZBMN-JJPBMRITSA-N 470.635 5.077 0 40 JKAB CC[C@H]1CCCCN1C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(C)cc1)CCC2 103084019 NYIOKAVCZAGTPV-GUHCFGCBSA-N 482.624 6.368 0 40 JKAB COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)NCC(C)C)cc1OC 103088079 CCJYPBKJMGYRQZ-ZHZULCJRSA-N 488.584 5.058 0 40 JKAB COc1ccc2c(c1)CN([C@H](C)[C@H]1CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)CO2 118915650 JVEDHWWWBFCUKI-MRYQPNMQSA-N 467.694 6.255 0 40 JKAB in-vitro CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118923230 QEFHCQUPFDFRLN-QVJUQYADSA-N 465.788 7.026 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118930426 KJRLFFDMSLSIGS-JYVSYNMJSA-N 488.756 9.029 0 40 JKAB O=C(COC(=O)CCC(=O)Nc1cccc(Cl)c1Cl)Nc1cc(Cl)ccc1Cl 138612885 TUTCHBHMZHYVKM-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222573034 FEWMYWCFGQNMLP-MHZLTWQESA-N 474.620 5.442 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222576789 BSOUTRMFLAHHIL-GDLZYMKVSA-N 486.656 5.349 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222597089 LNXIAHVXNREWFG-ATIYNZHBSA-N 450.667 5.681 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c(O)c(Cl)c3Br)N21 222673394 CFWKEYLMPKPARW-GPNNCHTKSA-N 468.804 5.191 0 40 JKAB COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)CCc2ccccc2)cc1 222842602 UVPYGZMQMKAJBL-FQEVSTJZSA-N 464.993 5.015 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 222862552 XHTIZSBTOIQLGV-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 223136857 SQMOIEOKKGJHKW-NRFANRHFSA-N 465.034 5.434 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 223212178 UUNOMKTUPYYOLC-XMMPIXPASA-N 452.639 5.393 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)cc1 223218891 FFVAZOQRSVPIFC-UAPYWLNTSA-N 476.598 5.255 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1 223348086 HEQJGVWKQFXHDP-IRPSRAIASA-N 486.656 5.545 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 223456347 FLLZPOCOEISSNP-AREMUKBSSA-N 478.633 5.393 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)o1 223514502 BFFSJEOEWJHGPI-ZEQRLZLVSA-N 460.990 5.871 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C(=O)NCC(C)C)c2ccccc2)cc1 223566798 VZUOIXNUMUZLCD-HHHXNRCGSA-N 479.020 5.433 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 223632047 ARHADXGQPPAAIB-JOCHJYFZSA-N 477.070 5.304 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1 224069070 GHGDXQCXOYGXQC-NDEPHWFRSA-N 488.697 5.952 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 224433170 UGASAJRJNLBVLH-UHFFFAOYSA-N 464.631 5.467 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224605546 HBTZNLXLMBHDQD-XMMPIXPASA-N 473.082 5.731 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224702586 LWXDJWNQTVPOKT-OAQYLSRUSA-N 469.840 5.769 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224747771 FJXQSQLUUNANKZ-HSZRJFAPSA-N 462.678 6.091 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224821600 ZAHOTIXXEXRDIK-AREMUKBSSA-N 460.643 5.252 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224837044 UALKYQOKJUINJL-VSGBNLITSA-N 498.652 5.743 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224955418 YUORCULVLJMLIT-MHZLTWQESA-N 492.660 5.532 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 225042101 ROLIVNVFMGENOZ-BJKOFHAPSA-N 456.630 5.849 0 40 JKAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccccc1 225514240 XOAMMJXSJUKGGN-RPBOFIJWSA-N 489.000 5.606 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)c1 225623774 AZNHMVSUVNWIOK-YADHBBJMSA-N 471.051 5.415 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 225633237 KWNFHGLTXTWUHY-WMZHIEFXSA-N 461.071 5.685 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 225639517 UTPZSLOQZNMZEQ-KKSFZXQISA-N 451.394 5.094 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225650367 XTWQSNJLHHKLKG-ZDUSSCGKSA-N 476.231 5.785 0 40 JKAB CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225782571 LMCHDCCIPQPLKA-UHFFFAOYSA-N 458.992 5.128 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)C1 225984546 MPJPXKKUFGEVDK-KDURUIRLSA-N 472.102 5.801 0 40 JKAB Cc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3Br)o2)c(N)c1 226348652 HRUWERJTHNEZNP-UHFFFAOYSA-N 450.130 5.615 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1 253500498 RSYHNGGXDMIRBQ-VWNXMTODSA-N 480.657 5.211 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cncc3ccccc13)C2)C1(c2ccccc2F)CCOCC1 257220283 DKGDEDRMXROBJK-ZEQRLZLVSA-N 458.577 5.434 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)N(CCCc4ccccc4)CC(=O)O)ccc3O2)cc1 257299680 RRBGCCMAJICWOM-YTTGMZPUSA-N 499.651 5.835 0 40 JKAB O=C(COc1ccc(CNc2cccc(Cl)c2)cc1Br)Nc1ccccc1F 408555646 HOWDWAKWHZYZGS-UHFFFAOYSA-N 463.734 5.871 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)cc1Cl 408597297 YLNUKAQQFDFLME-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Cl)c3Cl)C2)cc1Cl 408618453 GJMFXZDRANSIRU-CYBMUJFWSA-N 491.824 5.085 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Oc1ccccc1 408619422 MLMXLVKPIKKKGP-UHFFFAOYSA-N 492.984 5.966 0 40 JKAB CCOc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)cc1OC 408634204 SAOLTGXPHJFWKS-ZDLGFXPLSA-N 462.911 5.024 0 40 JKAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)c1ccccc1 408637084 XFRPWEKQPSAPMM-HNNXBMFYSA-N 479.385 5.050 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(C)C)cc3)c(C)c2)cc1 408675118 SGQYUWKWIXKXPF-UHFFFAOYSA-N 482.602 5.335 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 408700523 HIUBNWWROGVUEO-UHFFFAOYSA-N 481.323 5.439 0 40 JKAB C[C@@H]1CCC2=NN(C(=O)COc3ccc(C(C)(C)c4ccccc4)cc3)[C@](O)(C(F)(F)F)[C@@H]2C1 409055320 KVMAYOAHJFAIPR-IUBQTAPSSA-N 474.523 5.277 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccc(Cl)cc2)cc1 409090479 PRDZNWBUCQILRV-UHFFFAOYSA-N 464.978 5.717 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(C)c3)n(-c3ccccc3)c(=O)c2c1C 409110802 AAVLHVSZRMOUFL-UHFFFAOYSA-N 463.628 5.747 0 40 JKAB CCc1ccccc1NCc1cc(Br)cc(Br)c1OCc1cccc(F)c1 409114888 LUROFARFJFCLJY-UHFFFAOYSA-N 493.214 7.104 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1-c1ccccc1 409128715 KSDZOXDTUVUBOE-UHFFFAOYSA-N 476.985 5.841 0 40 JKAB CCCc1sc2nc(SCc3ccccc3F)n(-c3ccc(CC)cc3)c(=O)c2c1C 409131472 JNXMVMDMDFFIFW-UHFFFAOYSA-N 452.620 6.702 0 40 JKAB O=Cc1ccc(-c2ccc(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)o1 409178868 JGQUFRYXJZHPJY-UHFFFAOYSA-N 451.784 5.227 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@H](c4ccccc4)[C@H]3C2=O)cc1C 409336222 TVNXFJSMDLXZFD-MCILKKLMSA-N 499.566 5.978 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2cccc(Cl)c2C)c1 409379596 YFBIRRNYTYXZGJ-HSZRJFAPSA-N 498.004 5.434 0 40 JKAB COC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409413771 IBAIELGYLOEYMQ-DEOSSOPVSA-N 488.584 5.069 0 40 JKAB O=C(O)c1ccc(CN(Cc2ccccc2)C(=O)c2csc(-n3ncc4ccccc43)n2)cc1 585091705 BOKVUOJZUFANIC-UHFFFAOYSA-N 468.538 5.023 0 40 JKAB Cc1c(C(=O)N2CC[C@H](Cc3cccc4cccnc34)C2)cccc1-c1ccc(OC(F)(F)F)cc1 585294127 POQBCEKDSJQPCR-HXUWFJFHSA-N 490.525 6.814 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(Cc2cccc(C(F)(F)F)c2)Cc2cc(C(=O)O)ccc21 643583054 LALRNMVTPPSWEG-UHFFFAOYSA-N 490.566 6.359 0 40 JKAB O=C(CC[C@H]1C(=O)N(c2ccc(F)cc2)C1=C1C=C[C](OCc2ccccc2)C=C1)c1ccc(F)cc1 1560411592 AEHFHAMJQCZYAX-MUUNZHRXSA-N 496.533 6.720 0 40 JKAB O[C@H]1CCN(Cc2cccc3ccccc23)CCCCCc2cc(Cl)ccc2OC[C@H]1O 1615162610 ZTDRFPMTVUJIQK-IZZNHLLZSA-N 454.010 5.213 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(OC)cc2)cc1 664186 BUKBVZDRYQJMOZ-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)n1-c1ccc(C)cc1 793587 WGSQZVVWGGMPOZ-IBGZPJMESA-N 486.597 5.573 0 40 JKAB O=C(Nc1cccc(NC(=O)c2cccc(I)c2)c1)c1cccc(Cl)c1 805625 IIYOONBPJRJPTR-UHFFFAOYSA-N 476.701 5.449 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)Nc1ccc(Br)cc1 849499 ZBDVURZDIWQXBA-SNVBAGLBSA-N 483.185 5.381 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1C 875235 HIKFYIXSYCGYJV-HXUWFJFHSA-N 499.636 5.512 0 40 JKAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(C(C)C)cc2)c(OC)c1 1068718 OVWLJSYUUFCFEU-MHZLTWQESA-N 482.584 6.105 0 40 JKAB COc1ccc(C2=Nn3c(COc4ccc(C)cc4)nnc3S[C@@H]2c2ccccc2)cc1OC 1103859 PJWRPWVPBUZUDZ-RUZDIDTESA-N 472.570 5.282 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCCc4ccccc4)n12)C[C@@H](C(C)C)OC3 1239758 FKLROAINHOHYNH-INIZCTEOSA-N 456.662 5.493 0 40 JKAB CC(=O)Oc1ccccc1C(=O)Oc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(Cl)cc1 1248897 AMUFOCBDHKGMTM-UHFFFAOYSA-N 461.901 5.939 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccccc1F 1329660 AATBHELKODWFOC-LJAQVGFWSA-N 499.586 5.779 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1cccs1 1333475 RZJUMWJQSLRLOZ-JOCHJYFZSA-N 456.608 5.781 0 40 JKAB Cc1ccc(C)c(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 1333744 ZVCDPKCOTTXTFR-XMMPIXPASA-N 452.645 5.802 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)cc1 1377341 VGFKAPGOGLRMFT-CQSZACIVSA-N 480.659 5.773 0 40 JKAB Cc1cccc(NC(=S)Nc2ccc(-c3ccc(NC(=S)Nc4cccc(C)c4)cc3)cc2)c1 1735871 QGFZNHWTSSHGDN-UHFFFAOYSA-N 482.678 7.588 0 40 JKAB CC(C)OC(=O)COc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)c(C(F)(F)F)oc2c1 1770152 LEWDEBVXNNXLHX-UHFFFAOYSA-N 478.463 6.232 0 40 JKAB CC(C)COC(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1770250 SEBBCTSQAMDVDE-CYBMUJFWSA-N 468.855 6.099 0 40 JKAB CCCCNC(=O)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccc(OC)cc1 1834278 LLLQIZNOIIFAOO-JWGURIENSA-N 497.389 5.405 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(-c3nc4cc([C@@H](C)CC)ccc4o3)ccc2Cl)cc1Cl 1847991 IAVKAKOXYHRDFU-HNNXBMFYSA-N 483.395 7.966 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2CCc2ccccc2)sc(C)c1-c1ccccc1 1903570 KBPYEMIQCMIHOM-UHFFFAOYSA-N 469.606 6.938 0 40 JKAB Cc1ccccc1NC1(c2nnnn2[C@H](/C=C/c2ccc(Cl)cc2Cl)C(C)(C)C)CCCC1 2026980 XFEVAZBEGKHUNW-HJSOSKBTSA-N 484.475 7.470 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cccc(Br)c1 2071417 AUIZQLHIEZVMPR-UHFFFAOYSA-N 472.136 6.272 0 40 JKAB CCc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(Br)c(C)c3C)c2c1 2079802 LEJVAEKVSLIDJH-UHFFFAOYSA-N 459.387 7.096 0 40 JKAB CCCCc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3)c2C(=O)OC(C)C)cc1 2105494 SNKNRTCIGALZIC-UHFFFAOYSA-N 456.007 7.229 0 40 JKAB CSc1nnc2c(n1)O[C@@H](c1c(F)cccc1Cl)N(C(=O)c1ccccc1)c1ccccc1-2 2113976 QOLVCRBFQSOWHA-QHCPKHFHSA-N 478.936 5.791 0 40 JKAB Cc1cccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccc(Cl)cc2)c1 2128563 LUQPSCJHWKQHNN-ROUUACIJSA-N 455.027 5.778 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccccc1F 2251338 PFVGISYNPHVAKZ-RPWUZVMVSA-N 490.991 6.661 0 40 JKAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCCCC4)c1ccccc1 2275346 XQSJZXGOQWRIFN-UHFFFAOYSA-N 486.622 5.339 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1-c1cccc(OC)c1)C1(CCCC1)Cc1ccccc1-2 2351431 QQCSKKFWRAUDLV-UHFFFAOYSA-N 474.670 6.948 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(F)c(F)c3)n2C2CCCCC2)cc1OC 2619616 BDIYZBIRPWAJIZ-UHFFFAOYSA-N 473.545 5.721 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3cc(C)ccc3C)nc3c(oc4ccccc43)c2=O)cc1 2713472 KITLGNRPAMXGTE-UHFFFAOYSA-N 499.592 5.547 0 40 JKAB CCSc1nnc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)s1 2751702 FZKBBGPBOSGLEM-UHFFFAOYSA-N 461.399 6.424 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(C(F)(F)F)cc1 2799489 DRRYHMNJVUIQBG-LBPRGKRZSA-N 471.426 6.301 0 40 JKAB COc1ccc(CCNc2nc(SCC(=O)c3ccc(F)cc3)nc3ccccc23)cc1OC 2948770 JWDIKVQOZFLARX-UHFFFAOYSA-N 477.561 5.416 0 40 JKAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)cc1 3206114 DIEKMARWVQBKJV-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1 3254655 YVGYWLZTEMLTRD-UHFFFAOYSA-N 486.600 7.058 0 40 JKAB Cc1ccc(COC(=O)CCN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1 3300630 ZHTAUEZTIBOFEN-UHFFFAOYSA-N 487.621 6.094 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccc(Br)cc23)cc1 3354696 CTGHEGROWWXKJB-UHFFFAOYSA-N 463.331 5.934 0 40 JKAB C[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)Nc1ccc(Oc2ccccc2)cc1 3363795 XOZDZTCTCKEFKX-KIJZHVTOSA-N 475.591 6.713 0 40 JKAB O=c1c2ccc(Cl)cc2nc(SCc2cccc(C(F)(F)F)c2)n1C1CCCCC1 3440831 PMQYGCTVGJXELN-UHFFFAOYSA-N 452.929 6.866 0 40 JKAB COc1ccc(Br)cc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)Nc2nc3ccccc3n21 4767927 KLSFSJRTVPYLHQ-QHCPKHFHSA-N 496.405 5.972 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)C(=O)Nc1cccc2ccccc12 6177432 LWNQNBBKJHAOSP-GOSISDBHSA-N 466.566 5.912 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)Nc2ccc(C)cc2C)c1 6442157 UOVGELNUESRABP-UHFFFAOYSA-N 499.636 5.624 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NC45CC6CC(CC(C6)C4)C5)c3n2)cc1 8431656 SSWYGOPKHIZRQC-UHFFFAOYSA-N 470.495 5.122 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(Br)cc1Br 8453347 NLBZKBWDNWJRSE-QWHCGFSZSA-N 455.190 6.131 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1c[nH]nc1-c1ccccc1)N(C(C)=O)c1ccccc1-2 8694494 XBQZXKYUISHTJB-RUZDIDTESA-N 486.601 5.655 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3cccc(C)c3)CC2=O)cc1 8752382 DFWYUHGGJTXVQI-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(Cl)c(Cl)c1 8833090 OBHKLDVHIQHYNC-XBXARRHUSA-N 486.207 7.087 0 40 JKAB Brc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)o1 8922396 SAWBCYOCCRWDCM-BAMNPNLJSA-N 463.375 6.640 0 40 JKAB CC(C)Oc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 9008339 KJAOXEXEPVKHLZ-ILBGXUMGSA-N 481.365 6.618 0 40 JKAB CCc1ccc(-n2c(SCc3nc(-c4ccccc4OC)no3)nnc2-c2ccccc2)cc1 9185010 BXGDVVWAMQDEMR-UHFFFAOYSA-N 469.570 5.848 0 40 JKAB Nc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3cccs3)c3c(c12)CCCC3 9190747 MNOLKBPXEHHZFY-UHFFFAOYSA-N 463.584 5.145 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)[nH]2)cc1 9199485 ZYTUDIRPUQXIOE-UHFFFAOYSA-N 492.386 5.105 0 40 JKAB COc1ccc(NC(=O)[C@H](Sc2nncn2-c2ccccc2OC)c2ccccc2)cc1Cl 9205826 UWNJPSDHSIVJIO-JOCHJYFZSA-N 480.977 5.410 0 40 JKAB CCCCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc1 9215898 ZKUFTSCAMYBVJH-UWJYYQICSA-N 459.612 5.063 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nnc2-c2ccccc2)cc1 9308907 SDFGOSJWHGAGHE-UHFFFAOYSA-N 492.604 6.766 0 40 JKAB CC(=O)NC(=S)Nc1ccc(C2(c3ccc(NC(=S)NC(C)=O)c(C)c3)CCCCC2)cc1C 9373057 GDAJRSXQYJHWLR-UHFFFAOYSA-N 496.702 5.219 0 40 JKAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)c3ccccc3Cl)scc12 9381581 FITOVSPJNBOIQI-UHFFFAOYSA-N 488.352 5.183 0 40 JKAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)[C@@H](CC)c3ccccc3)scc12 9381602 IGRNIMOGYJDPLX-SFHVURJKSA-N 495.988 5.410 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C1/C=C(c2ccc3c(c2)OCO3)Oc2ccc(Br)cc21 9410447 GWGCVKDTTDFJCQ-NKFKGCMQSA-N 488.293 5.326 0 40 JKAB O=C(CSCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)Nc1nccs1 9412538 RHPNNYSANVMJAP-UHFFFAOYSA-N 466.613 5.244 0 40 JKAB CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(Cl)ccc2OC)cc1 9414067 LIZRHEDFSIIRCM-UHFFFAOYSA-N 464.905 5.998 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cccc(Cl)c2)c(OC)c1 9414348 LIHJDWAPCLLWEH-UHFFFAOYSA-N 450.878 5.608 0 40 JKAB CCCCN(CCCC)c1nc(SC)nc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3 9425329 GKDGHPAXKLQBDN-UHFFFAOYSA-N 486.751 7.343 0 40 JKAB COC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)cc(Br)cc23)cc1 9445869 VOASSOWLTRNXNC-UHFFFAOYSA-N 489.369 6.320 0 40 JKAB Cc1c(Cl)cccc1NC(=O)C[C@@H]1SC(Nc2ccc(OCc3ccccc3)cc2)=NC1=O 9469657 SDKJNWAYELHYQK-QFIPXVFZSA-N 479.989 5.666 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(Cl)ccc(C)c3Cl)n2CC(C)C)cc1 9507504 YXVMDIXBBOWJIX-UHFFFAOYSA-N 479.433 5.956 0 40 JKAB CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(Br)o1 9518345 KWXCGHOJACFVMD-UHFFFAOYSA-N 469.291 5.692 0 40 JKAB CCCCOc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(OC)ccc(C)c3s2)cc1 9829758 GBKXTCFMPMJOKC-UHFFFAOYSA-N 461.587 6.034 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@@H](Sc1ccccc1)c1ccccc1 9971360 DUFODAWBSPGWSG-VWLOTQADSA-N 480.655 5.723 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10362485 ABORIOVNLJZYPT-UHFFFAOYSA-N 456.995 5.429 0 40 JKAB COc1ccc(-c2nc(C)c(C(=O)Nc3cccc(NC(=O)c4ccco4)c3)s2)cc1OC 11198560 SRMRDBCRVZWEQR-UHFFFAOYSA-N 463.515 5.233 0 40 JKAB COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)COc4ccc(F)cc4)cc3)s2)cc1 11797097 HPHINHGIWWLPAP-UHFFFAOYSA-N 464.522 5.138 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 12600959 JQTUDHGRHRNGGP-GSHUGGBRSA-N 464.993 5.961 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Nc2ccc(N3CCCCC3)cc2)sc2c1CCCC2 12638621 CWJAXQXXDQAPAF-QGZVFWFLSA-N 455.624 5.233 0 40 JKAB CCOc1cc(-c2ccc(O)c(OC)c2)c/c(=N\c2ccc(NC(C)=O)cc2)c2c(C)oc(C)c12 12659528 SJGNYOWVKQJRFU-JJKYIXSRSA-N 472.541 6.020 0 40 JKAB biogenic CCCC(=O)Nc1ccc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)cc1 12787026 APTZHOJHKZZGFG-UHFFFAOYSA-N 477.611 5.376 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1cccc2ccccc12 12788522 GWQMLRFRVVXVCD-LJQANCHMSA-N 468.582 5.709 0 40 JKAB CC[C@@H]1CCc2nc3sc(C(=O)Nc4ccc(C(C)=O)cc4)c(N)c3c(C(F)(F)F)c2C1 12858068 GGAKVEMLQPQGJI-GFCCVEGCSA-N 461.509 5.867 0 40 JKAB COc1ccc2c(CCNC(=O)c3ccc(Oc4c(C)oc5cc(OC)ccc5c4=O)cc3)c[nH]c2c1 12900210 XMRLNKQVYDBZTF-UHFFFAOYSA-N 498.535 5.365 0 40 JKAB biogenic COc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)o1 13113164 OCACOEJQAIDQAF-FQEVSTJZSA-N 475.595 5.718 0 40 JKAB CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(-c2ccc(F)cc2)n1C 13130741 CXOBLCYFCRQKHO-UHFFFAOYSA-N 490.354 5.599 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(C)c2C)c1 13498000 LMOQYCXQTGUYST-MHZLTWQESA-N 476.642 5.749 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)cc1 13498055 JGQAILKLLBJDRI-AREMUKBSSA-N 462.615 5.441 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714201 NMKDDGUDFNQMPQ-QFIPXVFZSA-N 458.967 5.316 0 40 JKAB CCC(=O)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2 13770468 DNLJANNCKNYJMX-UHFFFAOYSA-N 455.360 7.450 0 40 JKAB C[C@H]1CCc2c(sc3nc(-c4ccc(OCc5ccc(Cl)cc5Cl)cc4)[nH]c(=O)c23)C1 13894717 VNPSCOLCQVMGFI-ZDUSSCGKSA-N 471.409 6.662 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1 14273663 IDGNMEJCYVRHQB-ZZXKWVIFSA-N 454.785 5.059 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 14279169 KLCDHHVBJLNOGS-VGOFMYFVSA-N 480.395 5.608 0 40 JKAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 14396442 VCIUMALJFXUVII-KRWDZBQOSA-N 487.021 5.844 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1 14404869 LKQAGWSAVZLRMF-UHFFFAOYSA-N 453.546 5.060 0 40 JKAB C[C@@H]1C[C@H](N(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 14607248 BHBDWYPJWSZZNQ-DFHRPNOPSA-N 482.605 6.062 0 40 JKAB COc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1Br 15082336 MOSMDFVQKMMOTH-CYBMUJFWSA-N 476.323 5.498 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)c3cc4ccccc4o3)c2)cc1Cl 15913246 ZPBAKMSWPACJDQ-UHFFFAOYSA-N 475.353 6.101 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OCc4ccccc4)cc2)N3)C1 15946175 WMGQGGDCZDXOGJ-CJFMBICVSA-N 460.643 7.297 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)Nc1ccc(-c2nc3ncccc3o2)cc1 16431629 PYZIMGFTNGAFML-FMIVXFBMSA-N 476.319 7.109 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc12 16779576 KRESNVHMRHFJRG-UHFFFAOYSA-N 482.989 5.878 0 40 JKAB Cc1ccc(C)c(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 16903561 WWBACZTXBJAHMS-REWPJTCUSA-N 490.003 5.267 0 40 JKAB CC(C)N1CCc2c(sc(NC(=O)CCc3ccccc3)c2-c2nc3ccccc3s2)C1 17113386 RPQCIFKCWUNKEF-UHFFFAOYSA-N 461.656 6.363 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc(C)cc2)cc1 20380247 PRGBOROZTNWZKA-UHFFFAOYSA-N 499.592 5.629 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc1Cl 20411359 YZTQOEKUHFRRTN-UHFFFAOYSA-N 479.989 6.407 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCCCCC4)cc3c2)cc1Cl 20448181 BWRJDDNMCVLZOK-UHFFFAOYSA-N 493.050 5.405 0 40 JKAB C[C@H]1CCCN(Cc2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1 20489579 VXEXBRDNLVNRKP-VWLOTQADSA-N 467.657 5.466 0 40 JKAB CCOc1cc(CNCc2ccco2)cc(Br)c1OCc1ccc(Cl)cc1Cl 22076339 FWLLXDCTLWOSNH-UHFFFAOYSA-N 485.205 6.616 0 40 JKAB C[C@H]1CCCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Oc3ccccc3)cc2)C1 22312655 STEHGXLUVMXIGV-FQEVSTJZSA-N 485.609 5.529 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 22534061 BZWYSPMLUBKMGW-SANMLTNESA-N 488.609 6.054 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)C1CCN(c2ccc(Cl)nn2)CC1 24749965 UNFALJTZBHMZBB-UHFFFAOYSA-N 468.797 5.415 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)CCc1ccc(Cl)cc1 24842618 GKWJQYNBXKPUQP-UHFFFAOYSA-N 463.386 5.674 0 40 JKAB CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1 24842629 DDZVDMGNBQSJDJ-UHFFFAOYSA-N 496.592 5.396 0 40 JKAB COc1ccc(/C=C(/C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c2cccs2)cc1 26133841 HHJYRQGLKMBODU-HAVVHWLPSA-N 489.593 5.190 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(c2nsc3ccccc23)CC1 32096649 KSUAPVOUMRUOHC-AREMUKBSSA-N 498.608 5.305 0 40 JKAB Cc1ccc(-c2nc(NC(=O)COc3cc(C)c(Cl)c(C)c3)sc2NC(=O)c2ccco2)cc1 32624669 GVLNNVPZMIYFEH-UHFFFAOYSA-N 495.988 6.252 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccco3)cc2)c(Cl)c1 38653493 UFOCKVGKGOVNFG-UHFFFAOYSA-N 480.977 5.088 0 40 JKAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 38771330 NBXNBAQHTORZJF-HSZRJFAPSA-N 488.993 5.254 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3cn(CCCOc4ccccc4C)c4ccccc34)NC2=S)cc1C 39556478 DDGUQFADLKTDHZ-ITYLOYPMSA-N 495.648 6.298 0 40 JKAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc54)o3)cc2)n1 44884199 HSZZZODBTKYBMF-UHFFFAOYSA-N 472.526 5.046 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ncn2)C1 49006754 QZIYPAIRSVYKFA-STQMWFEESA-N 458.937 5.362 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2)CC1 57316827 AZMGFYMELLBONG-UHFFFAOYSA-N 494.433 5.549 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)NCc1ccc(-c2ccc(Br)cc2)o1 57317070 PAZSLWNEMGOSOM-RUDMXATFSA-N 481.173 6.354 0 40 JKAB O=C(Nc1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1)c1ccc(Cl)cc1 59461294 JYRUMUBBSKKGQR-UHFFFAOYSA-N 479.841 7.801 0 40 JKAB COc1ccc(CSc2nc3ccsc3c(=O)n2-c2ccc(Br)cc2)cc1F 71327552 IKPNIKDXENGYGE-UHFFFAOYSA-N 477.380 5.650 0 40 JKAB COc1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCC/C=C/4)cc1 79193659 LGQYJBOHKNIAPF-YXPIPHOMSA-N 478.541 5.324 0 40 JKAB CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@]4(C)C(=O)O[C@H]4[C@H](O)[C@]3(C)CC[C@]21C 100192270 HPCKTSQVFAOGNN-XPCVEMDRSA-N 470.694 5.655 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)cc1 101024644 GCBNAOKXIHRNIK-LYWOHPCHSA-N 461.561 5.736 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc([C@H](C)O)c4)c(Cl)c3N2)cc1 101192695 BHFMVOJYPNVBLF-IGNZVWTISA-N 494.901 5.511 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)C1 102450708 XCRMRLYEGRKFDW-YHAMSUFESA-N 474.586 5.529 0 40 JKAB COc1cc([C@H]2Nc3cc(C)c(C)cc3N=C3CC(C)(C)CC(O)=C32)cc(Br)c1O 102876552 NAITZCJSJMMPRK-JOCHJYFZSA-N 471.395 6.652 0 40 JKAB O=C1S/C(=C\c2cccc(Br)c2)C(=O)N1Cc1ccc(Br)cc1 106721979 ZRDBDQHQRQLNCL-DHDCSXOGSA-N 453.155 5.448 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 107960581 HDBKPCOSXFPDND-IBGZPJMESA-N 497.879 6.585 0 40 JKAB CCn1c(SCc2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 108086294 RUODMBZSQMABKF-LBPRGKRZSA-N 453.370 5.527 0 40 JKAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)C1=O 108159745 YJOLTKQQIKLSTF-XLTHYULKSA-N 474.966 5.201 0 40 JKAB CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(CCOc2ccccc2)c2ccccc12 111673473 WTFGNQNERVOCJN-UQQQWYQISA-N 488.012 5.978 0 40 JKAB O=C1S/C(=C/c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)C(=O)N1c1ccccc1 113835614 CWKYHGPSPQVQAX-YDZHTSKRSA-N 479.388 7.237 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC([C@@H]6C[C@@H](C)CN6C(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 118918076 SUEGNJCEKLWPFO-MPWZNCJXSA-N 495.704 6.037 0 40 JKAB CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)C[C@H]1OC(C)=O 123243506 OXIWJSLKPDAMRJ-ZJBXHLDWSA-N 488.753 7.581 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C1=O 205757541 UQVRGZZAEMRZJL-UFFVCSGVSA-N 486.952 5.470 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222896101 ZCIYCXDCQLAOHT-IBGZPJMESA-N 489.591 5.051 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 222983884 JDNMJYLALLFQOT-CYBMUJFWSA-N 490.258 6.175 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 222986102 VAYRMXGFRUGSKM-AWEZNQCLSA-N 487.880 6.071 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223303038 IKWROCBSRPSFBZ-PWUYWRBVSA-N 470.657 5.736 0 40 JKAB O=C(NCc1ccncc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223358188 GHUVQDMGDTXSOW-GDLZYMKVSA-N 463.581 5.101 0 40 JKAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(OCc2ccccc2Cl)cc1 223459591 NFKGASCZTHLGGP-UHFFFAOYSA-N 456.354 6.343 0 40 JKAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223459706 FSLYSNGGDBNKTR-HHHXNRCGSA-N 497.010 5.934 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 223481409 OUIQQFWYLRBZRB-WXVAWEFUSA-N 460.593 5.231 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 223529521 LXDIBCCBVURAOI-QHCPKHFHSA-N 493.475 6.218 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 223856747 HXIFJOKAHNSGIW-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 223867565 DEJCEJVRYHXSAO-GOTSBHOMSA-N 480.515 5.774 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1ccncc1 223886651 BMNMAQWETZTAEW-RRPNLBNLSA-N 482.657 5.186 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 224016123 ORBRKGRAJAFAML-AREMUKBSSA-N 463.021 5.439 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c1 224018785 ZCTPDPVSRHJAMD-LJQANCHMSA-N 461.071 5.522 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)ccc1NC(=O)C(C)C 224088102 FRBWAKXLDIJFNR-IZZNHLLZSA-N 489.689 6.161 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 224148217 OMFNPVUXESLWND-GOSISDBHSA-N 489.454 5.283 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccc(C(C)(C)C)cc1 224180855 JJOLLOJAYKVLRW-UHFFFAOYSA-N 468.391 6.587 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1C 224243893 SMZCXSARXAQMCG-AREMUKBSSA-N 463.021 5.357 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 224315485 SPZRJMJMXCUHKX-MHZLTWQESA-N 476.592 5.151 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 224347805 BRAUQCITCXSXST-LOSJGSFVSA-N 460.002 6.735 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 224529792 PWAMRHWGUSYYTK-VWLOTQADSA-N 468.663 5.103 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)C 224564260 WFEHNSRFZNJTKN-VWLOTQADSA-N 466.622 5.064 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224619523 FCEIZCUQYAXAEK-RPWUZVMVSA-N 471.538 5.231 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 224661107 FFLJZEAXDCRHCT-SFHVURJKSA-N 477.432 5.629 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224706112 DSNSIOXEYZATPG-QHCPKHFHSA-N 466.691 5.711 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)c1cc(Cl)ccc1Cl 224750330 DQTGNRADOJFXQW-UHFFFAOYSA-N 467.418 5.190 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)c1 224836426 CABFHNQXZYEZAM-RRPNLBNLSA-N 490.673 6.199 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224839446 GTXTXPIEQRJTKP-HHHXNRCGSA-N 472.629 5.155 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 224872916 DEJNJVUHVZKRSS-RUZDIDTESA-N 482.983 5.023 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224942939 HMZCYYSWZBXLNW-HSZRJFAPSA-N 461.071 5.195 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)cc1Cl 224968050 PQGVRBDWTZAXJA-IZZNHLLZSA-N 489.044 6.328 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 224975211 KYKXVQSJWWBBPQ-XMMPIXPASA-N 482.983 5.023 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 225068930 XEHOUFZBYRDJMB-RUZDIDTESA-N 487.109 6.387 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 225151537 YSJLACNAJHRLGM-VWLOTQADSA-N 487.109 6.220 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 225196489 YLBPYCYBCDSPQH-NRFANRHFSA-N 485.452 5.699 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(-c2nc3ccccc3[nH]2)cc1 225259317 GIHOFAFPBWSWKI-UHFFFAOYSA-N 451.913 6.367 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225345540 FKFSFIHCYOSYTH-KBPBESRZSA-N 490.258 6.175 0 40 JKAB Fc1ccc(COc2ccc(CNC(=S)Nc3ccc(Br)c(Cl)c3)cc2)cc1 225534424 ITWFCBAQPVNMDF-UHFFFAOYSA-N 479.802 6.307 0 40 JKAB COc1cccc(Cn2c(SCc3nc(-c4cccc(C)c4)no3)nc3ccccc3c2=O)c1 225538020 CSOZLJPCKIAGCR-UHFFFAOYSA-N 470.554 5.104 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225632336 HWRWXNNQQUDOOE-DVECYGJZSA-N 473.057 5.738 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C2CCCCC2)c1 225696041 WBNUAIGFGISYDZ-RRPNLBNLSA-N 487.673 5.698 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1)c1ccc(OC)c(C)c1 225742375 PFJPORVECORGEG-DEOSSOPVSA-N 480.630 5.611 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccccc4Oc4ccccc4)ccc32)cc1 225847535 OCAPKOZVMWKPJF-UHFFFAOYSA-N 484.577 5.791 0 40 JKAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 225907461 OSACFPYLRHTFSW-HXUWFJFHSA-N 474.432 5.009 0 40 JKAB COc1ccc(C2OCC(C)(C(=O)Nc3ccc(OCC(C)C)c(C(F)(F)F)c3)CO2)cc1 225953944 IBFNEAYPSGTCLY-UHFFFAOYSA-N 467.484 5.439 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 247873855 RZUGCPXSWKNNQI-ALBQUZEBSA-N 486.527 5.136 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cccc(Cl)c2)Cc2ccccc2Cl)C1 257200242 ACOJOZHJDWOVPH-JWQCQUIFSA-N 485.411 5.378 0 40 JKAB COc1ccc(-c2ccccc2)cc1CN1C[C@@H](c2ccc(F)c(F)c2)[C@@]2(CCCC(=O)N2)C1 257208407 BMATZPYUACTDEQ-NEKDWFFYSA-N 462.540 5.279 0 40 JKAB O=C(O)c1ccc([C@@H]2CCCN2C(=O)c2ccc(Cl)cc2)nc1Cc1ccc(Cl)cc1 257212310 CCTRFMGALGALDS-QFIPXVFZSA-N 455.341 5.655 0 40 JKAB COc1cccc(Cc2cncc(C(=O)N3CCCC[C@@H]3c3ncc(Cc4ccccc4)o3)c2)c1 257229287 FXMNLLCZVHVWPB-HHHXNRCGSA-N 467.569 5.627 0 40 JKAB Cc1ccc(Oc2cccc([C@@H]3CCCN(C(=O)c4cccc(CN5CCCC5=O)c4)C3)n2)cc1 257307790 TUDMJQDFEJHNSF-XMMPIXPASA-N 469.585 5.325 0 40 JKAB Cc1cc(C(C)C)cc(OCC(=O)O)c1-c1cc(-c2ccc(Cl)cc2)n(-c2cccc(Cl)c2)n1 257332563 XXVZTFJULXAHJZ-UHFFFAOYSA-N 495.406 7.408 0 40 JKAB COc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2C(=O)O)[C@@H](C)c2ccccc2)cc1 257344326 ZWSFVHRKSDAVAR-FQEVSTJZSA-N 461.558 5.686 0 40 JKAB O=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408543570 FMAHYNVYUNBXSO-UHFFFAOYSA-N 482.961 5.291 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 408547607 JWBRMYKWLYEQKE-UHFFFAOYSA-N 482.671 5.384 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1nc2ccccc2s1 408597085 VNVUFXDWKQSNBO-UHFFFAOYSA-N 475.599 5.371 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)C2CCCCC2)cc1 408618137 CYWWISDDZNKFQC-UHFFFAOYSA-N 485.433 5.354 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)c2ccccc2F)cc1 408628538 YOJPHXIHLSNGOF-UHFFFAOYSA-N 488.584 5.235 0 40 JKAB O=C(O)/C(=C/c1ccc(Sc2ccccc2)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408632937 HTWSGNFGGWRTPM-ATVHPVEESA-N 455.948 6.087 0 40 JKAB CCCc1nc(S/C(=C\c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C(=O)O)n[nH]1 408633104 VWZZLJAHPLTZQI-BKUYFWCQSA-N 466.994 5.940 0 40 JKAB CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1Br 408634803 UWMWDJMJXIQZMX-YBEGLDIGSA-N 481.755 5.769 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408643565 PSYNZNCXBUBANR-VIFPVBQESA-N 462.558 5.401 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 408643693 BRRLSIZKRGPQSV-UHFFFAOYSA-N 493.346 6.207 0 40 JKAB O=C(COC(=O)CN(Cc1ccccc1)Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1 408668394 LAEGJXUUZBNKSU-UHFFFAOYSA-N 457.357 5.178 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccccc1C(F)(F)F)Nc1cc(C(F)(F)F)ccc1Cl 408669179 NANKYFFDAGLXGH-UHFFFAOYSA-N 496.791 5.278 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)c(C)c2)cc1C 408674647 DLCKMBIQLGQIQQ-UHFFFAOYSA-N 472.994 5.392 0 40 JKAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408681910 VYAKZVBAYWQRTJ-DEOSSOPVSA-N 490.581 5.445 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C)cc3C)cc2)c(C)c1 408695111 PRMRORSHVRRPQT-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccccc3Cl)nn2-c2ccc(Cl)c(Cl)c2)c1 408698788 PNTGJPFOWOMBFH-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cn1ccnc1SCC(=O)Nc1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 408985559 NKVPMDBJRLUOLE-UHFFFAOYSA-N 494.642 6.345 0 40 JKAB C[C@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)oc1ccccc12 408999269 QKEYPTGOSWMRJI-BVZFJXPGSA-N 474.557 6.023 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCc1cccc(C)c1 409023005 CMRPOFHABMQCJX-UQQQWYQISA-N 469.581 6.615 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 409080917 OMBZAMBSMBJYEI-STZFKDTASA-N 475.441 6.305 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1ccccc1 409095288 BTYYTIARRUXHFG-LPYMAVHISA-N 480.923 5.550 0 40 JKAB COc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 409173929 PPEJSACMVGSOMN-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)O[C@@H](C)CC)C3=O)o2)cc1 409214981 VQVLGOGYTMTGJV-YIRPMMGJSA-N 485.558 5.282 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)o2)cc1 409228904 GYBYKCHNZFCYBA-XDHOZWIPSA-N 468.531 5.553 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O 409232196 OTVVVNVQBSOVCT-WOJGMQOQSA-N 476.348 5.173 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 409242360 RGBSAJUAZAXSIF-XDHOZWIPSA-N 465.930 5.140 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 409314506 SUWSUMZFTWXGOV-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC1=C(C(N)=O)[C@H](c2cccc(Cl)c2Cl)NC(SCC(=O)Nc2cccc(Cl)c2C)=N1 409337909 ZHFUAPFTKLCNLB-IBGZPJMESA-N 497.835 5.087 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)c1 409357120 IZPUVHAOEFRHTJ-UUYOSTAYSA-N 490.537 5.245 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 409375798 PJXPPHDDLDSBRK-HXUWFJFHSA-N 493.387 6.479 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Br)ccc2Cl)cc1C 409383774 GJPQPFSIPOABDZ-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB O=C(CCCSc1ccc(Cl)cc1)N1CCC[C@H](COc2ncccc2C(F)(F)F)C1 1889000631 NUESFZZKKCFDAG-INIZCTEOSA-N 472.960 5.944 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 829552 LFVKUVQMGRMODZ-UHFFFAOYSA-N 491.709 6.689 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865880 XBGYHMOVMKJGAO-PWSUYJOCSA-N 495.741 6.817 0 40 JKAB O=C(Nc1cccc(I)c1)c1cc(-c2ccccc2)nc2ccccc12 873819 FTUKCOMAWZCXDS-UHFFFAOYSA-N 450.279 5.759 0 40 JKAB COc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 875306 IQRHMNCVSDLACR-UHFFFAOYSA-N 461.562 5.383 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Cl)c4)nc3c2)cc1OC 881656 ZKSMTGNYGUJZAT-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1cc(Cl)ccc1Cl 900262 NTRXTQXPZGPAEP-UHFFFAOYSA-N 470.385 5.426 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCc2ccccc2)cc1Cl 915286 WCAYIGSKSGZXCF-UHFFFAOYSA-N 463.994 5.275 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1 925594 WXDJEGWXTZHSTN-UHFFFAOYSA-N 478.614 5.427 0 40 JKAB COC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)[C@H](C(=O)OC)[C@H]1c1ccc(Br)cc1 1019503 RKXJOCGEYNIHIZ-LEWJYISDSA-N 470.363 5.129 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccco3)C(=O)c3sc4cc(F)ccc4c3Cl)c(=O)[nH]c2c1 1359701 KNEKJJGZKWKGAK-UHFFFAOYSA-N 494.975 6.588 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 1935404 VLWWYVPTRIUNJS-UXBLZVDNSA-N 480.800 7.204 0 40 JKAB COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(C(C)(C)C)cc1 2067412 OGHGKLQJHKBYLF-UHFFFAOYSA-N 455.670 7.408 0 40 JKAB C[C@H]1CCc2cc(F)ccc2N1C(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2081511 OURLWCOQNXJRIO-INIZCTEOSA-N 475.361 6.785 0 40 JKAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c12 2093333 PPBZAHOYTAAOBX-VWLOTQADSA-N 465.546 5.300 0 40 JKAB biogenic CCCOC(=O)c1ccc(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2)cc1 2105410 IUYQBMZNSAFZIG-UHFFFAOYSA-N 451.372 5.234 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCc1ccccc1 2124704 BPYUTHVXWLDNKE-UHFFFAOYSA-N 452.963 5.771 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 2222883 SSNCNIRYIWWHCM-UHFFFAOYSA-N 499.057 6.253 0 40 JKAB CCCN(CCC)C(=O)CSc1nc2c(c(=O)n1CC)C1(CCCCC1)Cc1ccccc1-2 2246851 YOYLHXNJFSMDNG-UHFFFAOYSA-N 467.679 5.429 0 40 JKAB COC(=O)CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@@H](C(C)(C)C)C3 2271851 FYYHKVWYGPQXAU-QGZVFWFLSA-N 470.660 5.313 0 40 JKAB COc1ccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 2276647 GFLHUFISWFBUIQ-UHFFFAOYSA-N 477.633 7.207 0 40 JKAB CCOc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2cccc(Cl)c2)cc1O 2346924 OWHCUWSUPLEEFL-UHFFFAOYSA-N 463.921 5.855 0 40 JKAB biogenic O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)Nc1cccc(C(F)(F)F)c1 2350189 MJXMGOYKKWKEDT-UHFFFAOYSA-N 492.910 5.989 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCc4ccc(OC(C)C)cc4)c23)CO1 2414036 FKVDAIDGTYRTPT-QHCPKHFHSA-N 460.690 6.734 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 2443693 OQGBKVOWXAQRRC-UHFFFAOYSA-N 453.527 5.339 0 40 JKAB Cc1ccc(-c2nnc(SCc3cccc(Br)c3)n2-c2ccc(Cl)cc2)cc1 2449485 DHRXVYDLDUNINJ-UHFFFAOYSA-N 470.823 6.951 0 40 JKAB CCn1cc(CNC(=O)c2cc(-c3cc(C)ccc3C)nc3ccc(Br)cc23)cn1 2503282 CEFFNIZDJDKUID-UHFFFAOYSA-N 463.379 5.428 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1cccc2c(O)cccc12 2626510 VKYDIASMSAIAEB-UHFFFAOYSA-N 467.550 5.034 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1F)Nc1ccccc1-c1ccccc1 2636889 JEHOHAAVQWROJM-UHFFFAOYSA-N 481.556 5.866 0 40 JKAB COc1cccc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccccc2)CCCN5CCC4)c1 2686899 ZKKDASVVKULXLP-YCNYHXFESA-N 465.553 5.625 0 40 JKAB O=S(=O)(c1ccccc1)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 3125295 LODJMFNJTQKBFV-UHFFFAOYSA-N 463.773 6.332 0 40 JKAB CCCCn1c(SCC(=O)N(c2ccccc2)C(C)C)nc2sc3c(c2c1=O)CCC3 3227197 ZFRJBDBXYQHMPF-UHFFFAOYSA-N 455.649 5.281 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)c1ccc(Cl)cc1Cl 3234292 ZQKMNYZKZZFHTR-UHFFFAOYSA-N 454.284 6.387 0 40 JKAB O=C(CSc1nc2sccc2c(=O)n1-c1ccccc1)N1c2ccccc2Sc2ccccc21 3292674 PPEIXELGKRZGMD-UHFFFAOYSA-N 499.642 6.369 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2cccs2)cc1 3312389 VVMKUQPOIJCSKB-QGZVFWFLSA-N 458.605 5.104 0 40 JKAB O=C(OCc1csc(-c2ccccc2)n1)c1ccc(NS(=O)(=O)c2cccs2)cc1 3346630 NHOQTVFFNWEHHJ-UHFFFAOYSA-N 456.570 5.029 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)COc3ccc(OCc4ccccc4)cc3)cc2)cc1 3360718 LNBOTXPJRKLRFY-UHFFFAOYSA-N 469.537 6.474 0 40 JKAB O=S(=O)(c1cccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1)N1CCCCC1 3419244 XVQFKDXDZBGXKT-UHFFFAOYSA-N 456.571 5.047 0 40 JKAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)n1 4411652 SYCJULUKASQSSB-UHFFFAOYSA-N 489.932 5.172 0 40 JKAB COc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)cc1Cl 4418499 WPFFIMGBXUEJIK-UHFFFAOYSA-N 463.199 5.204 0 40 JKAB CCOc1ccc(NC(=S)N(CCN(CC)CC)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 6078281 UWIJVPCXYHBRDL-UHFFFAOYSA-N 480.678 5.084 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccccc2)cc1 6245444 OUVAAPIWISABRS-UHFFFAOYSA-N 479.609 6.072 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)Nc2cccc(C)c2)c1 6442161 WIYHAOHBCFSRFI-UHFFFAOYSA-N 485.609 5.315 0 40 JKAB COc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 8755785 JLRKMXRKZURTIL-FQEVSTJZSA-N 490.003 6.078 0 40 JKAB COc1ccc(NC(=O)COc2cc(OC)cc3c2C(=O)O[C@@H](C)CCCC(=O)CCCCC3)cc1 8790056 MSXHZOHHKSHTLL-IBGZPJMESA-N 497.588 5.123 0 40 JKAB biogenic O=C(Nc1ccc(Br)cc1Cl)c1cc(I)ccc1Cl 8832294 GEDCANWDQCIUTR-UHFFFAOYSA-N 470.919 5.613 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)c2oc3ccc(CC)cc3c2C)cc1OCCC 8867916 UCDLUXVATXVJSM-UHFFFAOYSA-N 463.534 6.184 0 40 JKAB CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1 8871258 WINZCYIUJVLETA-FQEVSTJZSA-N 459.977 5.852 0 40 JKAB COc1ccc(-c2cn(C(=O)c3cccc(C(F)(F)F)c3)nc2-c2ccc(OC)cc2)cc1 8925714 PFSVTNJONQBCHB-UHFFFAOYSA-N 452.432 5.942 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3CCC[C@@H](C)C3)n2-c2cccc(C(F)(F)F)c2)cc1 8931484 YNWKJYQMNRZPDM-MRXNPFEDSA-N 490.551 5.312 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 9057026 ULSUDSANYBLIKM-UHFFFAOYSA-N 457.711 6.172 0 40 JKAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 9119799 ANCYBDAQAILHIS-QHCPKHFHSA-N 486.421 5.545 0 40 JKAB COc1ccc(Cl)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 9142347 GAFNJSNDOMTGIN-UHFFFAOYSA-N 455.750 6.042 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)N1c2ccccc2CCc2ccccc21 9191547 WWTUQOCKEKLCNW-UHFFFAOYSA-N 487.628 7.095 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1ccccc1Br 9308360 UBYLBIGDFRYQGL-UHFFFAOYSA-N 487.354 5.219 0 40 JKAB OCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 9347909 XVGWJEUHIWIFGV-UPVQGACJSA-N 499.792 5.716 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)cc(Cl)c3)s2)cc1 9364192 HBDVQQBYOGYUPU-UHFFFAOYSA-N 453.376 5.136 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C)c(Cl)c3)c3cc(Br)cc(C)c3n2)cc1 9371757 FTFGJWFSRSRDPW-UHFFFAOYSA-N 479.805 7.495 0 40 JKAB CC[C@H](c1nnc(SCC(=O)NCc2ccc(Cl)cc2Cl)n1Cc1ccccc1)N(C)C 9375497 AMJSHGLYDCDFOV-HXUWFJFHSA-N 492.476 5.054 0 40 JKAB Cc1ccc(C)c(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)c1 9427386 ZCBLYKXORJRQBK-UHFFFAOYSA-N 452.598 6.598 0 40 JKAB Cc1cc(C)c2c(CC(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)coc2c1 9430876 BCRDKXURCVMLBK-GOSISDBHSA-N 466.603 5.080 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1ccccc1SC 9461799 RZTFCCLEIIPKDT-UHFFFAOYSA-N 486.593 6.149 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(O)cc2)n2nc(-c3ccc(Cl)cc3Cl)nc2N1 9637970 CQMIXAZQVWHOTK-JOCHJYFZSA-N 492.366 5.885 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)c3cc(C)n(-c4nccs4)c3C)s2)cc1 9767662 HAWJYXGWJGATLO-UHFFFAOYSA-N 457.606 5.129 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(F)cc2)c1 9834226 MJEJJGLWHKJNNR-UHFFFAOYSA-N 473.529 5.619 0 40 JKAB Brc1cc2c(c(CSc3nnc4[nH]c5ccccc5n34)c1)O[C@@H](c1ccccc1)OC2 9963739 YLJWQHLUCLUODZ-NRFANRHFSA-N 493.386 5.873 0 40 JKAB COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cccs1 9967501 CZZVGBZDHLQOCK-GOSISDBHSA-N 478.643 6.049 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(OC)cc4)cc3)nc2c1 10119722 PTJSCELOMJTXSC-UHFFFAOYSA-N 451.320 6.081 0 40 JKAB CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n1 11855611 JXTUUODIFCIVMR-UHFFFAOYSA-N 498.008 5.257 0 40 JKAB COc1ccc(-c2c(C)noc2-c2ccc(OCc3ccc(F)cc3Cl)cc2O)cc1OC 11866357 JRVUUMOVWNQFSB-UHFFFAOYSA-N 469.896 6.411 0 40 JKAB biogenic COc1ccc(-c2nc(CC(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)cs2)cc1OC 11917754 DMGVZNJOJAHROK-UHFFFAOYSA-N 452.532 5.050 0 40 JKAB CCOc1cccc(C(=O)NCC23CC4CC(C2)CC(CNC(=O)c2cccc(OCC)c2)(C4)C3)c1 12412343 YQFCYPGGKMSOMP-UHFFFAOYSA-N 490.644 5.230 0 40 JKAB CCc1ccccc1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccc(Cl)cc3)no2)c1=O 12416066 XGMWGXTXEOYPCF-UHFFFAOYSA-N 462.937 5.037 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3ccccc32)c(Br)cc1OCc1ccc(C)cc1 12468508 MAQFOWGVHOLNBK-NDENLUEZSA-N 464.359 6.228 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2F)c1 12479067 JVSQVXAVVNWXMJ-XMMPIXPASA-N 450.510 5.264 0 40 JKAB O=C(COC(=O)CCSc1ccccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 12624875 XEMBZDMXHQBTRW-UHFFFAOYSA-N 453.269 5.071 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(Br)c2)n1-c1ccccc1 12642749 LZUYYHJBDIBORC-HNNXBMFYSA-N 483.391 5.718 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=O)Nc3ccccc3Cl)cc2c1 12706628 QJLOAAXNRZWJLN-UHFFFAOYSA-N 469.029 5.510 0 40 JKAB O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 12869578 VYRKVKXYQIKPGK-UHFFFAOYSA-N 460.581 5.778 0 40 JKAB biogenic COc1ccc(-c2nc(-n3nc(C)cc3C(F)(F)F)sc2Sc2ccc(Cl)cc2)cc1 12954048 ZKOOITMIXAEDRJ-UHFFFAOYSA-N 481.952 7.136 0 40 JKAB CC(C)CCn1c(SC[C@H]2CSc3nnc(-c4cccnc4)n32)nc2cc(Cl)ccc2c1=O 12979512 LCFWVEYLGMBCDS-KRWDZBQOSA-N 499.065 5.189 0 40 JKAB O=c1[nH]c(CSCc2nc(-c3ccsc3)no2)nc2scc(-c3ccc(F)cc3)c12 12987443 YRBHLHQRYISKPD-UHFFFAOYSA-N 456.549 5.336 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C(C)=O)cc2)cc1 13026809 LBXUZPNUJWQQSV-SANMLTNESA-N 458.558 5.492 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)c3nnc(-c4cccs4)o3)n2[C@H]2CCCC[C@@H]2C)cc1 13117182 ACDJJPTZRIPBGW-FCEWJHQRSA-N 481.647 6.670 0 40 JKAB Cc1ccc(-c2nnc(O[C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)c3ccccc23)cc1 13134508 VJUWZAHMDKOETJ-NRFANRHFSA-N 459.549 6.678 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2ccc(OC)cc2[nH]c1=O 13499371 VGAUYSKOKFCBKN-RUZDIDTESA-N 490.608 5.165 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccnc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499554 IXLQONANSVQKRR-VWLOTQADSA-N 487.652 5.215 0 40 JKAB COc1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1OC 13502314 MIHHRLPOUPXKID-AREMUKBSSA-N 491.563 5.075 0 40 JKAB Cc1ccccc1C(=O)N(C(=O)c1ccccc1C)c1ncc2c(n1)C[C@H](c1ccccc1)CC2=O 13810974 JAPJENXPXCAJBC-QFIPXVFZSA-N 475.548 5.493 0 40 JKAB COc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1 13936298 ZCXQZBLLDJEIPS-UHFFFAOYSA-N 455.605 5.230 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 14155870 RVSGOQDLEUIOCB-UHFFFAOYSA-N 482.671 5.384 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2ccccc2)cc1 14291038 WNWCZRVZRFPCLU-UHFFFAOYSA-N 482.027 6.582 0 40 JKAB Cc1nc(-c2ccccc2)sc1C(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 14635286 CTVBVGXSOROGHR-UHFFFAOYSA-N 450.951 5.627 0 40 JKAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1nc(-c2cc(Cl)sc2Cl)cs1 14800213 GRGUTXVUIXJUGX-UHFFFAOYSA-N 486.352 6.683 0 40 JKAB O=C(Nc1nc(-c2cccs2)cs1)c1ccc(-n2nnnc2SCc2ccccc2)cc1 15869173 SMUZLGCOWISGPO-UHFFFAOYSA-N 476.612 5.392 0 40 JKAB Cc1ccc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)c1 15911165 HTKXWWNFKLENDU-UHFFFAOYSA-N 472.492 5.810 0 40 JKAB CCOc1cc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc(OCC)c1OCC 15912511 RUQRSTIRGPOTGD-UHFFFAOYSA-N 475.626 5.534 0 40 JKAB CCN(CC)CC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C)c1)CC[C@H](C(C)(C)C)C2 15946732 MYXSSZCASDFJJF-SFHVURJKSA-N 455.668 5.740 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CNCC(C)C)sc3c2CC[C@H](C(C)(C)C)C3)c1 15946740 PWWURYKVXYGPAU-SFHVURJKSA-N 455.668 5.644 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(F)(F)F)c(NC(=O)Cc2ccccc2)c1 16043933 IULPBELZXYLWRW-UHFFFAOYSA-N 492.519 5.024 0 40 JKAB Cc1cc2sc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)nc2cc1Cl 16284317 KWJHGIPNHNAKBB-UHFFFAOYSA-N 468.003 5.964 0 40 JKAB COc1ccc(Cc2nc3c(n2C(C)=O)SC(c2ccc(Cl)c(Cl)c2)=NN3C(C)=O)cc1 16807073 ZDEPEERGCKQFRN-UHFFFAOYSA-N 489.384 5.270 0 40 JKAB COc1cc([C@@H](c2c(O)n[nH]c2C)[C@H]2C(C)=NN=C2O)ccc1OCc1c(Cl)cccc1Cl 18120900 VURMXIKCTUTWBL-TZIWHRDSSA-N 489.359 5.412 0 40 JKAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 19889727 NVNXVQNYHVDCPY-UHFFFAOYSA-N 458.583 5.139 0 40 JKAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 20034813 PSNUYKJWZHFAJG-JOCHJYFZSA-N 472.994 5.554 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)cc(C)c3C)cc2)cc1 20037111 ZITMRHWMIKXBPV-HXUWFJFHSA-N 482.602 5.217 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 20106453 YWVOBCSGOSHRRR-CLYVBNDRSA-N 495.044 6.004 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2Cl)c2ccccc23)cc1 20355958 PCILOXZAYTULNE-UHFFFAOYSA-N 492.004 5.499 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4ccc(C)cc4)cc3c2)cc1C 20447991 BYMSGOZRINCMMH-UHFFFAOYSA-N 480.611 5.604 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc(OCCSc3ccccc3)cc2)ccc1Cl 20454743 UENCIIAQQTZSFK-UHFFFAOYSA-N 455.963 5.940 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 20455495 DXCNDTXDASXGEC-UHFFFAOYSA-N 494.594 5.389 0 40 JKAB O=C(c1ccccc1Br)N1CCN(c2nc3ccccc3nc2-c2ccccc2)CC1 20530224 BCGBRXGUXXKTRI-UHFFFAOYSA-N 473.374 5.022 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3cc(Cl)ccc3C)CC2)N=C1c1ccc(C)c(C)c1 20578519 RAYUCRKYVFFUDA-UHFFFAOYSA-N 469.054 6.244 0 40 JKAB Cc1ccn2c(=O)cc(COc3cccc(NC(=O)Nc4ccccc4C(F)(F)F)c3)nc2c1 21100256 GBVFKGRCNITIFZ-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1ccc(Cl)c(Cl)c1 21124410 FELUMIUZAHOGQN-AWNIVKPZSA-N 480.395 5.608 0 40 JKAB CCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(F)cc1 22073661 JVMBJLCJMRITFH-VZQOBPCUSA-N 472.044 7.151 0 40 JKAB CCc1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 22277051 QWBJDLZDLQETCU-UHFFFAOYSA-N 477.413 5.698 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(-c3nc4cc([C@H](C)CC)ccc4o3)c2)cc1 22563173 UMZAIAZLABUUHY-WOJBJXKFSA-N 456.586 7.539 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)cc1 23180679 BUXRBMZQYQQSTO-UHFFFAOYSA-N 471.561 5.848 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCC(=O)c2ccc(F)cc2F)=N1 26570645 KVYICKIQVYNMBI-XMMPIXPASA-N 477.536 5.494 0 40 JKAB Cc1cccc(C2=N/C(=C/c3cc4ccccc4nc3Sc3ccc(Cl)cc3)C(=O)O2)c1 27573002 LPBDGAOIHSJYMC-HZHRSRAPSA-N 456.954 6.692 0 40 JKAB Cc1ccccc1CSc1ncc(Sc2ccc(Cl)cc2)c(C(=O)NCc2ccccc2)n1 28404121 HIXCKFRXGJMYSS-UHFFFAOYSA-N 492.069 6.812 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 32107023 XTZZTEIANZODFF-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1 32125106 RBXRNGMQAMKFBL-UHFFFAOYSA-N 459.615 5.629 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccc2c(c1)OCO2 32126707 HNOQAKWMZGSJSN-UHFFFAOYSA-N 467.506 5.504 0 40 JKAB CSc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)c1 33018269 KKWLVBMPGHSPRP-UHFFFAOYSA-N 480.640 6.393 0 40 JKAB Cc1cc(C)cc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 33025790 UABRSHACUIOIBN-NFBKMPQASA-N 490.003 5.267 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)C(O)=NC2=S)cc1 33408856 AGHVEEYLVPAEQZ-LFVJCYFKSA-N 472.614 5.394 0 40 JKAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 36614044 KCOVCPMKLJXRIB-UHFFFAOYSA-N 466.566 5.652 0 40 JKAB Cc1cccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCC(C)CC5)cc4c3C)n2)c1 38487775 KBMSBUAGPACMKI-UHFFFAOYSA-N 451.548 5.187 0 40 JKAB CC1CCN(C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)NC(=O)c2ccccc2)CC1 39400715 XIQRILOCKRFGFP-KQWNVCNZSA-N 483.395 6.283 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCc4ccccc4Cl)o3)cc2)cc1 39791376 WMMHPILYPHGNKR-UHFFFAOYSA-N 471.991 5.792 0 40 JKAB aggregator CN(Cc1ccccc1NC(=O)Cc1csc(NC(=O)c2ccccc2)n1)C1CCCCC1 40040625 YFBBDVXTEOSZSL-UHFFFAOYSA-N 462.619 5.341 0 40 JKAB O=C(Cn1ccc2ccc(OCc3ccccc3)cc21)NCCc1c[nH]c2ccc(Cl)cc12 44921978 GPZVTUWIWVYNHN-UHFFFAOYSA-N 457.961 5.714 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3cc(-c4ccc(C)cc4)nc4ccccc34)n2)o1 45550398 NBWIQWUDQJSMIQ-UHFFFAOYSA-N 482.565 5.815 0 40 JKAB Cc1nc2ccccc2c(-c2ccccc2)c1C1=NN(C(=O)CCC(=O)O)[C@@H](c2ccccc2)C1 58196762 WHYAFMXMYDTGGN-RUZDIDTESA-N 463.537 5.753 0 40 JKAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)[C@H](C)Oc3cc(C)ccc3Cl)n2)cc1 59299847 JBKTWJLLMJPYBP-CABCVRRESA-N 457.983 5.375 0 40 JKAB O=C(CCc1nnc(-c2ccsc2)o1)NC1(Cc2ccc(Br)cc2)CCCCC1 62626027 GTHTWWKNQGYKBU-UHFFFAOYSA-N 474.424 5.555 0 40 JKAB O=C(Nc1nccs1)c1cc2cc(Br)ccc2o/c1=N\c1cc(F)ccc1F 67295303 IVGRNPRLGFIYKT-MOHJPFBDSA-N 462.275 5.415 0 40 JKAB CCCCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 72215047 XAZPAQDUHUYYTC-QFIPXVFZSA-N 473.639 5.457 0 40 JKAB CCOP(=O)(OCC)[C@](Cc1ccccc1)(NC(=O)OCc1ccccc1)C(F)(F)F 91252833 YVWBGWHETQTCBG-FQEVSTJZSA-N 459.401 5.680 0 40 JKAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)Nc4ccc(Cl)cc4)cc32)n1 96156542 QBZNNTFZNPQQKC-QHCPKHFHSA-N 485.975 5.557 0 40 JKAB CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@@H](O)C(C)(C)[C@H]6CC[C@]54C)[C@@H]2[C@@H]1OC3=O 100747954 BVJDDPRBYGBPKD-XARIHZGTSA-N 456.711 6.764 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 101039324 ATXDEDKBOFKTTG-GVAUOCQISA-N 460.505 5.056 0 40 JKAB COc1cccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nc4ccccc4n32)c1OC 101639841 KAWMPPIBDQDRSH-NRFANRHFSA-N 462.347 5.872 0 40 JKAB COc1cc(OC)c([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(C)=O)cc1OC 102703303 DTKDQENZJWCJQS-VWLOTQADSA-N 450.535 5.525 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1cccs1 102877463 FDINHHGBYBYBDZ-AFJIDDCJSA-N 488.628 8.018 0 40 JKAB CCc1nnc(COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(OC)c(OC)c2)CCC3)o1 104827673 DLFGPCDZVHXVOL-JXAWBTAJSA-N 485.540 5.431 0 40 JKAB CC(C)(C)OC(=O)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 104850623 GQIVAZYTLZQGHT-RUZDIDTESA-N 487.552 5.176 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1 108235922 ZJBNCHNQZCDLOF-UHFFFAOYSA-N 475.035 5.879 0 40 JKAB C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SC[C@H](O)c1ccccc1 108962248 MZFWZNQBKZTBII-GWADEZIPSA-N 467.610 5.819 0 40 JKAB CCc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)cc1 222924549 PUSBHRCGUVOUQO-NRFANRHFSA-N 476.642 5.201 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2 223063066 LZNNSDXKWVDSRD-VWLOTQADSA-N 468.663 5.320 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCCC2 223110917 YQBDYYNXLVKGLJ-YTTGMZPUSA-N 480.696 6.901 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223124259 MUKADTOBZXNMMK-RPWUZVMVSA-N 461.587 5.433 0 40 JKAB CCOCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223137261 AYWABTCTEMEZPC-MHZLTWQESA-N 493.047 5.065 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1)c1ccc(OC)c(C)c1 223229844 MMJQJXSSDNLPBI-AREMUKBSSA-N 494.657 5.468 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1C 223433078 FUHTWLRXKBFDNE-IBGZPJMESA-N 463.043 5.321 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n(-c2cccc(Cl)c2)c1C 223450290 ICSGVJLJVDOCMZ-CLJLJLNGSA-N 488.060 6.019 0 40 JKAB C[C@@H](CNC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 223530341 NSIPXHMXPGPYPP-KRWDZBQOSA-N 477.413 5.109 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 223537871 PQQVVIFQIQNSRX-NRFANRHFSA-N 465.421 5.403 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 223793946 PUCMRWQDXAAXQS-OAQYLSRUSA-N 453.385 5.399 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223807962 XUGJRFGAZFIDHU-IBGZPJMESA-N 459.055 5.358 0 40 JKAB Cc1cccc(Nc2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)cn2)c1 223979989 BRVQZEWLZSMHTG-UHFFFAOYSA-N 451.039 6.585 0 40 JKAB Cc1c(Br)cnc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)c1Cl 223981794 UJUIIVUKNCNOKE-UHFFFAOYSA-N 456.812 5.743 0 40 JKAB Cc1cccc(Nc2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)cn2)c1 223989871 YMMLIPDXXXHUQT-UHFFFAOYSA-N 451.039 6.585 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1c1ccccc1 224156810 WKPDDJCUINIJMM-DHIUTWEWSA-N 453.596 5.659 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 224209403 QGCPKKBYHPBCNF-KRWDZBQOSA-N 467.462 5.416 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)cc1 224217043 AMXBBXVNKKLGJP-RPWUZVMVSA-N 499.548 5.224 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 224362819 JRUKVUMFXIAXKV-MHZLTWQESA-N 477.048 6.292 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224473356 ZFKLWPXJHKZMCQ-DNQXCXABSA-N 460.990 5.711 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 224668069 CZLJCPKXZGNJKM-JOCHJYFZSA-N 481.489 5.806 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C(C)C)[C@H](C)C(=O)NC2CCCCC2)c1 224730360 IUYPCQUTAZGUNO-JOCHJYFZSA-N 450.623 5.363 0 40 JKAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 224790529 UEVSUPIKYMVLJC-UHFFFAOYSA-N 460.449 5.118 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 224913834 RDZXSKRNCCGHKS-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)N[C@@H](C)CC)cc1OCC 225044015 LEQSEAQLXUSGTD-FCHUYYIVSA-N 468.638 5.057 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 225068042 MBIXRQNJGOPACU-VWLOTQADSA-N 452.664 5.485 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)ccc1Cl 225143671 GDGIIOBSYUVOMP-GOSISDBHSA-N 477.432 5.547 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225196697 DIKHSVRMPJRQSX-QZTJIDSGSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 225331088 KBCNBUNTJGQBEV-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 225343669 PDWFHCQZKCECLV-HUUCEWRRSA-N 471.812 5.358 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCSc1ccc(Cl)cc1 225468348 ZFIVTRQREXBJSN-OAHLLOKOSA-N 483.859 5.138 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 225576218 RROBXSIUSCUCFJ-SVBPBHIXSA-N 499.615 5.321 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)c1 225626752 COLWPBJVDFNURX-GOSISDBHSA-N 465.421 5.239 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)c1 225633701 LULHBEBPXXOIFO-JWQCQUIFSA-N 461.635 5.082 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 225715450 CTTWSICAFIEIDF-XMSQKQJNSA-N 479.448 5.711 0 40 JKAB S=C(Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1)NC1CCCCCC1 226010730 YZWDVNDJWSHFDT-UHFFFAOYSA-N 473.646 5.841 0 40 JKAB Nc1cc(Br)ccc1NC(=O)c1ccc(-c2ccc(Cl)cc2Br)o1 226349247 CRPWWMFYNBTXLK-UHFFFAOYSA-N 470.548 5.960 0 40 JKAB CCc1c(CN2CC[C@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)c2ccccc2n1C 257210157 BTKZUSFCKRKZBO-IBGZPJMESA-N 459.659 6.083 0 40 JKAB Cc1cc(CN2CC[C@@H]3O[C@@H]4c5cc(Cl)ccc5OC(C)(C)[C@H]4C[C@@H]3C2)cc(C(=O)O)c1O 257252701 JVTXYVNCDNUZCH-ARKGGFPYSA-N 471.981 5.192 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)cc2)cc1 260828725 CQWJUDCWCQMMFR-HXUWFJFHSA-N 462.615 5.190 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2cccc(Cl)c2Cl)cc1 408547342 IOGPZLGRNLLJQG-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408553671 BHJWRNYHECNHJI-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)c2cc(Cl)ccc2OCc2ccccc2)cc1 408587146 RCKUDLGZAUAMDL-UHFFFAOYSA-N 459.929 6.972 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)c1 408595768 NWWPNVSMIXWALX-UHFFFAOYSA-N 479.631 5.174 0 40 JKAB O=C(O)/C(=C/c1cc(Br)c(I)o1)Sc1nc2ccccc2o1 408635357 ZUWQXRBQYOROSK-WDZFZDKYSA-N 492.088 5.006 0 40 JKAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c(C)c1 408636193 XQRMFEGBQYRSRO-UHFFFAOYSA-N 488.993 5.147 0 40 JKAB CC[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3cc(C)ccc3C(C)C)cc2)C1)C(=O)c1ccccc1 408638256 QIRIEAMVUQKHQP-HOFKKMOUSA-N 499.607 6.468 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)/C(=C/c1ccccc1Cl)c1ccccc1 408926791 QRFJJGMQAOEDGQ-KGENOOAVSA-N 476.856 7.237 0 40 JKAB Cc1cccc(Cn2cc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)c1 408933451 JRTCZOXCKHSNMW-OYKKKHCWSA-N 455.945 5.744 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409049425 WSWYTSBZBGAJCS-ZBVBGGFBSA-N 497.978 5.781 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)c(Br)cc1OCc1ccccc1Cl 409086160 GAGKYVRFBDAALI-VXLYETTFSA-N 496.810 6.136 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nnc2-c2ccccc2)cc1 409108291 ZMUYEQCIMFGWDK-UHFFFAOYSA-N 499.423 6.371 0 40 JKAB COc1ccc(NCc2cc(I)c(OCc3ccccc3F)c(OC)c2)cc1 409121447 VEZFHVPQZCDHCD-UHFFFAOYSA-N 493.316 5.639 0 40 JKAB O=C1S/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)N1Cc1ccc(F)cc1 409167296 ICHCVVSUKSDDTA-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 409179669 SHZKDKDKTSLYJH-MZKUHISZSA-N 499.950 5.577 0 40 JKAB Cc1ccc(C(C)C)c(OCCn2cc(C(=S)N3CCc4ccccc4C3)c3ccccc32)c1 409193143 CLGPNNYLXOLACY-UHFFFAOYSA-N 468.666 6.886 0 40 JKAB O=C1S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N1c1cccc(Cl)c1 409213634 SKQRMGHGYCGJPB-RGVLZGJSSA-N 490.795 7.467 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccccc2Sc2ccc(Cl)cc2)C1=O 409234425 WNKCQAZPNFSAFX-ZHZULCJRSA-N 493.972 5.031 0 40 JKAB Fc1ccc(COc2c(Br)cc(-c3nc4ccccc4s3)cc2Br)cc1 409270562 QWIKGPQPXGWQIZ-UHFFFAOYSA-N 493.195 7.206 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@H](c2ccc(OC3CSC3)cc2)N1c1ccccc1 409339690 KPGAXRUGNDQGBA-LJAQVGFWSA-N 478.617 6.547 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCC(C)C 409350393 RUBWXYBPCVLAHE-UUYOSTAYSA-N 468.575 5.022 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3Cl)c(C)c2)cc1 409384560 CUBUYUANUXNVTB-UHFFFAOYSA-N 493.412 5.106 0 40 JKAB O=C(Nc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409392288 QYUCGVRCYUNPQG-MRXNPFEDSA-N 463.386 5.186 0 40 JKAB CC/C=C\CC/C=C/C[C@H](C)/C=C/CC/C=C/C[C@H](C)CC[C@@H]1C[C@@H]2CC[C@H](O)[C@H](O)[C@@H]2C=C1C 585658213 CCKQNIYSGVLMEW-KBXXWQGWSA-N 482.793 8.728 0 40 JKAB COc1ccc(-c2nc(-c3cc(C)n(-c4cccnc4)c3C)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547211721 ORGZNHWGUGKGSC-UHFFFAOYSA-N 468.513 5.189 0 40 JKAB O=C(NC1CCCC1)[C@H](c1cccs1)N(CCc1ccc(Cl)cc1)C(=O)C(F)(F)F 800194 JIQVIZYFTHARRA-SFHVURJKSA-N 458.933 5.135 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCC(C)CC4)c(Cl)c3N2)cc1OC 867099 OOJPENVCNSERCZ-YOEHRIQHSA-N 486.922 5.086 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 875092 OFFAZKCZLNYUFK-LJQANCHMSA-N 485.609 5.203 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3)cc12 880409 XCJWYKPUFQZVBF-UHFFFAOYSA-N 455.514 5.108 0 40 JKAB Cc1ccc(OC[C@H](O)CN2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@H]42)cc1 977872 DBPRTXMMIJEAHQ-FUFSCUOVSA-N 458.646 6.130 0 40 JKAB COc1ccccc1[C@H]1C(C(=O)Nc2cc(C)cc(Cl)c2C)=C(C)Nc2nc3ccccc3n21 1080709 MZFXMAKZNUQIPB-VWLOTQADSA-N 472.976 6.243 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3cccc(Cl)c3)c(C(=O)Nc3cccc(C)c3C)sc2n1 1320822 TYGAKEPKDWSDQY-UHFFFAOYSA-N 495.004 5.483 0 40 JKAB CCc1nc(SCC(=O)N(Cc2ccc(OC)c(OC)c2)c2ccccc2)c2ccccc2n1 1332580 UKZPVBOLOPHHSA-UHFFFAOYSA-N 473.598 5.535 0 40 JKAB CN1CCC[C@@H]1CCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccc(Cl)cc12 1555744 NXVAKNZKQLCDTC-OAHLLOKOSA-N 450.801 6.230 0 40 JKAB NC(=O)c1c(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)sc2c1CCC2 1838683 JDQAIZXJEGHZNU-UHFFFAOYSA-N 480.398 5.029 0 40 JKAB CCc1cc(I)ccc1NC(=S)NC(=O)c1cccc2ccccc12 1840107 QESJERLNXJOZAD-UHFFFAOYSA-N 460.340 5.134 0 40 JKAB CC(C)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1 1915332 XSFVXJZBLZAWTI-LFIBNONCSA-N 463.961 6.238 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1C 1916352 PAMAIPGAMBEARY-CQSZACIVSA-N 461.942 6.099 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 1973349 PQRKBTRQVFOTGG-UHFFFAOYSA-N 461.823 5.385 0 40 JKAB Cc1cc(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(C(=O)OCC(C)C)cc3)c2c1 2079791 DINYZSQSCOSLLN-UHFFFAOYSA-N 486.999 7.237 0 40 JKAB O=C(CSc1nccc(-c2ccc(-n3cnc(Cl)c3Cl)cc2)n1)Nc1ccccc1Cl 2155345 ZSLVQTDSHRSOQM-UHFFFAOYSA-N 490.803 6.020 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(OC)cc2)cc1 2203809 UERQBBPSQZPAAC-GOSISDBHSA-N 473.602 5.582 0 40 JKAB CSc1nc(SCc2ccc(Cl)cc2Cl)c2c3c(sc2n1)COC(C)(C)C3 2211973 KTFAUFQRUPPRPE-UHFFFAOYSA-N 457.473 6.864 0 40 JKAB CSc1nc(SCC(=O)c2ccc(Cl)cc2)c2c3c(sc2n1)COC(C)(C)C3 2216049 IPBNMHYNOOJKAL-UHFFFAOYSA-N 451.038 5.893 0 40 JKAB CCOc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2cccc(C)c2)CCCC3)cc1 2359947 ZBCORRGKWWKFEQ-UHFFFAOYSA-N 489.619 7.371 0 40 JKAB C[C@@H]1CCc2c(sc3nc(SCC(=O)c4c[nH]c5ccccc45)n(-c4ccccc4)c(=O)c23)C1 2614316 OUCBXIQZPGKYIX-MRXNPFEDSA-N 485.634 6.028 0 40 JKAB Cc1cc(C)cc(OCc2nn3c(C(=O)c4cccs4)c(-c4ccccc4)c4c3n2CCCC4)c1 2633124 MDWLFTACZMMNJV-UHFFFAOYSA-N 481.621 6.627 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCc1cccc(C(F)(F)F)c1 2635734 UUJCZFLYWNBUMU-OAQYLSRUSA-N 460.883 5.536 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)c3ccccc3n2)cc1 2739817 KYZJMULAHGMEIH-UHFFFAOYSA-N 453.542 6.979 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)n2Cc2ccccc2)cc1 2911373 IAVACPPWKFJDSF-UHFFFAOYSA-N 497.624 5.831 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1cccc(Cl)c1)c1cccc2c1OCCO2 3223735 AADPSPMQYLGCHH-UHFFFAOYSA-N 469.975 5.395 0 40 JKAB COc1cc(OC)cc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1 3244130 IRLPSPXOSFGWQL-LLVKDONJSA-N 481.357 5.318 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)cc1 3259595 ASEBAGXEHPFMDN-UHFFFAOYSA-N 474.561 5.260 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(-c2ccccc2)o1 3270542 CINARKWNLFRQTN-UHFFFAOYSA-N 465.556 5.373 0 40 JKAB O=C(Nc1nc(-c2ccccc2Cl)cs1)C(=O)Nc1nc(-c2ccccc2Cl)cs1 3287179 LHRRVHAADIIGPG-UHFFFAOYSA-N 475.382 5.818 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1oc2ccccc2c1CSCc1ccccc1 3297699 ISZMXFOVYUWSPA-UHFFFAOYSA-N 457.473 7.017 0 40 JKAB O=C1[C@H]2CS[C@H](c3cccc4ccccc34)N2C(=S)N1c1ccc(Br)cc1 3330759 NJTXFDCXMRWOHY-UYAOXDASSA-N 455.402 5.350 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cccnc1 3428347 LOXUGDZVGGNELS-UHFFFAOYSA-N 483.641 5.131 0 40 JKAB C[C@@H](Oc1ccccc1F)C(=O)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3655472 BWDUTERTNOZKMZ-CQSZACIVSA-N 482.305 5.971 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 4090960 NUFPJPFMJJYOOF-SDNWHVSQSA-N 465.962 5.127 0 40 JKAB O=C(Cn1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c2ccccc21)Nc1ccccc1 4106919 CCIIFGQFNGVMIB-HZHRSRAPSA-N 453.523 5.521 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4Cc5c(c6ccccc6n5C)C[C@]4(C)[C@@H]3CC[C@@]21C 4707453 SFOFIYGIGSPKJY-JQYLJIKQSA-N 473.789 9.214 0 40 JKAB O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1 5222545 NZQNWGPVQANWGK-HSZRJFAPSA-N 455.772 6.916 0 40 JKAB biogenic Cc1ccccc1OCCCCn1c([C@@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21 8606478 IXWJXOHTPMFDAH-OAQYLSRUSA-N 474.004 6.378 0 40 JKAB Cc1cccc(-n2c(-c3sc(Nc4ccccc4)nc3-c3ccccc3)nc3ccccc3c2=O)c1 8715547 ORNCWKMPHRYCKK-UHFFFAOYSA-N 486.600 7.228 0 40 JKAB CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@@H](C(C)(C)C)C2 8722055 RFIIUNZHHYMFEE-MRXNPFEDSA-N 466.603 6.395 0 40 JKAB Cc1ccc(C)c(OCCCn2c([C@@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)c1 8754892 AQRDBZKJYPLIQN-OAQYLSRUSA-N 474.004 6.296 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)N1CCc2ccccc2C1 8767608 RDKYCYKVSPJIEY-UHFFFAOYSA-N 472.589 5.004 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1[C@@H]1C=CC=CC1)c1ccc2c(c1)Cc1ccccc1-2 8781035 NRSGSMKPXJSELH-XMMPIXPASA-N 491.616 6.461 0 40 JKAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810470 GYTDPPALOHODFK-INIZCTEOSA-N 460.958 5.031 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=O)COc4cccc5ccccc45)c3)nc2c1 8831937 WECGTIQQUDVDFF-UHFFFAOYSA-N 456.929 6.936 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1 8832530 GYCPWUWKTSVWAL-UHFFFAOYSA-N 451.954 5.301 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc(Cl)cc4Cl)o2)N3)C1 8874831 PVXIZSWMUBEIAD-GTJPDFRWSA-N 475.441 7.320 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1ccc(-c2ccccc2)cc1 8874919 LNDUKLAENPRFHE-PMERELPUSA-N 477.516 5.090 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2nnc(NC3CCCCC3)s2)o1 8988177 WMYIAUIDCRUFQZ-UHFFFAOYSA-N 454.581 5.588 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3Cl)nc(SCc3ccc(F)cc3)c1C2 9116360 VMIRCVFDHFSZOB-UHFFFAOYSA-N 479.964 6.121 0 40 JKAB O=C1S/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1ccc(F)cc1Cl 9233270 SNUYPASCNBURJD-YAXRCOADSA-N 465.731 5.959 0 40 JKAB CCOc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(C)cc2)cc1 9237159 MOQRDRQAKQUZLK-DHIUTWEWSA-N 471.586 5.050 0 40 JKAB Cc1ccc(C)c(OCc2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C(C)C)c1 9289866 SQUIOMBPRZUPHR-QGZVFWFLSA-N 459.641 5.247 0 40 JKAB COc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 9339687 UXDISIIPODHQET-QHCPKHFHSA-N 497.382 5.855 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2ccccc2O[C@H]1c1ccc(C(C)C)cc1 9344842 YRTXVWIHBNRDPJ-SVBPBHIXSA-N 480.637 6.992 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(Cl)s4)cs3)cc2)C1 9367527 CFBWPCGVSQVQIN-KBPBESRZSA-N 496.079 5.444 0 40 JKAB COc1ccccc1-c1coc2c3c(ccc2c1=O)OCN(c1ccc(Br)cc1F)C3 9423821 QJGUZEPMGBIFNJ-UHFFFAOYSA-N 482.305 5.727 0 40 JKAB biogenic CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCCCC3)cc21 9435356 DZQVDISEOUWXFP-UHFFFAOYSA-N 462.974 5.027 0 40 JKAB COc1cc(CNCc2ccc(-c3ccc(Cl)cc3)o2)ccc1OCc1csc(C)n1 9464562 XCPDUDNXGGHSHA-UHFFFAOYSA-N 454.979 6.242 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)[C@H](C)CC)c(Cl)cc12 9487911 VYJVHFZWNYVDEB-GYCJOSAFSA-N 485.964 5.645 0 40 JKAB C[C@@H]1CCCCN1C[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 9546579 JGADKEHTISWKSV-YWEHKCAJSA-N 474.648 7.364 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9591969 AWKJJTRNCMWNGQ-AWEZNQCLSA-N 475.759 6.431 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@](O)(CC(=O)c2ccco2)c2cc(Br)ccc21 9614512 SZKQRWVKORXICS-VWLOTQADSA-N 482.374 5.481 0 40 JKAB Cc1ccc(-c2nnc([C@H](C)Sc3nc4cc(S(=O)(=O)N5CCCCC5)ccc4o3)o2)cc1 9666726 GTJZYFWABSLYGV-INIZCTEOSA-N 484.603 5.214 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1ccc2c(c1)CCC2 9730110 PWKQRLVIOOMSNK-OAHLLOKOSA-N 469.010 5.453 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1 9749912 ZOXNTQRCRKDWLW-UHFFFAOYSA-N 461.568 5.292 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(C3CCCCC3)o2)cc1 9792076 NKGIMGHEJYULOE-HSZRJFAPSA-N 476.602 5.596 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 9906539 UCTGOSGSCJMKIA-UHFFFAOYSA-N 465.789 6.630 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COCC(=O)N(c3ccccc3)c3ccccc3)ccc21 9934475 GRUSQHMIZGDXJY-UHFFFAOYSA-N 477.564 6.134 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 10039357 PIUNRWQXQVJNDG-IZZDOVSWSA-N 477.369 5.455 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)o2)cc1 11649987 BAGNABXIKVYXMS-UHFFFAOYSA-N 458.754 5.360 0 40 JKAB CCCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(OCc5ccccc5F)ccc4[C@@H]3CC[C@]12C 11865798 RWTHRPPTMAZWBT-WUKSKQQSSA-N 464.621 7.363 0 40 JKAB biogenic CC(C)CCOc1ccc(C(=O)NC(=S)N2CCCc3ccccc32)cc1Br 12137557 KAMOGYNBDCNGQV-UHFFFAOYSA-N 461.425 5.342 0 40 JKAB O=S(=O)(c1ccc(Oc2ccccc2)c(NC(=S)NCc2ccccc2)c1)N1CCCCC1 12547029 ZQLAIBMULOOMSA-UHFFFAOYSA-N 481.643 5.140 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 12590893 RDKDARKZZKMORN-GOSISDBHSA-N 483.657 6.007 0 40 JKAB COc1ccc(-c2cc(C(=O)NCc3ccc(Cn4ccnc4)cc3)c3ccccc3n2)cc1OC 12603483 XJMNYXFAJLSWNH-UHFFFAOYSA-N 478.552 5.094 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](NCc1c(C)nn(-c2ccccc2)c1C)c1ccccc1 12611854 BAPHRMRARANNJJ-HHHXNRCGSA-N 454.574 5.276 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1ccc2c3c(cccc13)CC2 12629423 GBXLFOYPVSRJGP-UHFFFAOYSA-N 481.002 5.426 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](C)CCc1ccco1 12659418 DCGSXJFNFLTPDH-GZRZGRJUSA-N 459.671 6.150 0 40 JKAB biogenic CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc(C(F)(F)F)c2)c1 12679811 JTEAYPXHHOBBIH-UHFFFAOYSA-N 483.895 5.399 0 40 JKAB COc1ccc(-c2nc(C(=O)Nc3nc(CN4C[C@@H](C)C[C@@H](C)C4)cs3)cs2)cc1OC 12731397 KQBNDHJYVIXCKM-GASCZTMLSA-N 472.636 5.014 0 40 JKAB CCOc1ccc(NC(=O)[C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)cc1 12798478 GWZNSDZOFICXOG-OAHLLOKOSA-N 483.977 5.209 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(CC(=O)Nc1ccccc1Br)Cc1ccco1 12855264 LTQWMNMEIGTKDZ-UHFFFAOYSA-N 485.378 5.212 0 40 JKAB COc1ccc(C(=O)n2ccc(-c3ccc(OCc4ccc(Cl)cc4Cl)cc3)n2)cc1 12951882 VAOSGPXNXPQWEE-UHFFFAOYSA-N 453.325 6.133 0 40 JKAB CCn1c(C)cc(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)c1C 13039292 IBOTYPBAMQXJGX-UHFFFAOYSA-N 464.587 5.204 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 13070258 JHGZBIURWDCGTM-SFHVURJKSA-N 467.606 5.693 0 40 JKAB CSc1cccc(NC(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2C)c1 13101028 GXCONAGDSKVSJV-VAWYXSNFSA-N 469.994 5.119 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1Cl)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494437 BEQRBXIARBKFHD-QHCPKHFHSA-N 493.055 5.693 0 40 JKAB O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 13522523 IYCADEOIURSKGO-UHFFFAOYSA-N 496.941 5.022 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)c1C 13844258 IUEZYZHHVYJISC-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB N=C1Nc2nc3ccccc3n2[C@H](c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)N1 13945524 VZTIJZIBDPUEON-HHHXNRCGSA-N 475.552 5.691 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccccc2SCc2ccsc2)cc1 14246576 UGFOWHBXAOFYNR-UHFFFAOYSA-N 474.607 6.554 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1 14277814 WULYTXZDWPQVTH-ONNFQVAWSA-N 497.776 6.880 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)COc4ccc(C5CCCCC5)cc4)ccc3Cl)nc2c1 14277849 RWALIYGKEPAKSN-UHFFFAOYSA-N 489.015 7.776 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 14360339 PVVJORDWTJTXTO-UHFFFAOYSA-N 474.048 6.922 0 40 JKAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)nc12 15357133 PATUWEHBWIHTJP-OKILXGFUSA-N 478.039 5.177 0 40 JKAB CC[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC)c(I)c2)N3)C1 15945445 KFFKAGRGWWJOLS-BMLIUANNSA-N 468.360 5.305 0 40 JKAB CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)C[C@H](NC(C)=O)c2ccccc2)cc1 16043982 VQKNESGKBPKSES-QFIPXVFZSA-N 486.490 6.102 0 40 JKAB CCOC(=O)[C@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 16758029 KNFTXWQKJPKSGV-INIZCTEOSA-N 451.979 6.093 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)cc2Cl)c1 17207914 ANUPOTQGXWEPKN-UHFFFAOYSA-N 473.385 6.098 0 40 JKAB CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C(C)C)c1 19858247 LRIZDBUNZRPZTH-UHFFFAOYSA-N 486.678 5.292 0 40 JKAB CCc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccc(Cl)c(C)c3n2)cc1 20212678 PMOPVMOPDSWQJG-UHFFFAOYSA-N 484.043 6.384 0 40 JKAB CC(C)OC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 20549790 OXQHVLUDSDMXSL-FGZHOGPDSA-N 497.657 6.858 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(Cl)c1 21124093 YJFZPUCOCGKLJD-UHFFFAOYSA-N 498.838 5.602 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2Cl)CC1 21124454 OWJKBBSOOIGPMB-UHFFFAOYSA-N 456.030 5.585 0 40 JKAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cc(Cl)c(Cl)cc1Cl 22038746 NUDXTVJUWNKXFQ-UHFFFAOYSA-N 488.846 5.993 0 40 JKAB CCOc1cc(/C=C/C(=O)O)c(Br)c(Br)c1OCc1ccccc1 22077347 JPXQOECUHJMQBF-CMDGGOBGSA-N 456.130 5.287 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C(C)C)cc2)cc1 22275812 MVWKUXNPWWSNNQ-UHFFFAOYSA-N 490.547 5.971 0 40 JKAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c1 22531230 KOLVJNXHZBJKEZ-IBGZPJMESA-N 487.021 5.780 0 40 JKAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 22531344 AMADAFZMCZHXTH-QFIPXVFZSA-N 472.994 5.554 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 22742450 FNHJFJMDVRCJFW-SFHVURJKSA-N 484.983 7.832 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(-c4nn5c(C)nnc5s4)ccc3C)o2)cc1Cl 22748179 NDEDRZNSWMYGLI-PKNBQFBNSA-N 489.988 6.343 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(-c2ccc(C)c(Cl)c2)c1-c1ccc(OC)c(OC)c1 22751358 JUIVUFNSEJXEBD-UHFFFAOYSA-N 493.003 6.765 0 40 JKAB CCOC(=O)CSc1nnc(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)s1 24974243 QZORPLSFMFOHMC-UHFFFAOYSA-N 478.599 5.278 0 40 JKAB Cc1ccc(SC(Sc2ccc(C)cc2)=C(NC(=O)c2ccccc2)C(=O)N(C)C)cc1 27562085 QIMDFGIWNYWXHF-UHFFFAOYSA-N 462.640 5.875 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3nc(C)c(-c4nc(-c5ccc(F)cc5)no4)s3)no2)cc1 31814478 RUNFCLQDQDMGBO-UHFFFAOYSA-N 477.477 5.224 0 40 JKAB CCc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1 32623137 ZTPNLSUVPPYSGH-HSZRJFAPSA-N 452.982 5.286 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3-c3cccc(OC)c3)c(C)o2)cc1 32984714 CPYQVKDKOJLGDB-UHFFFAOYSA-N 485.565 5.659 0 40 JKAB COc1ccccc1Cn1c(SCc2nc(-c3ccc(C)cc3)oc2C)nc2ccccc2c1=O 32984746 PUGKRKJTVNFCKQ-UHFFFAOYSA-N 483.593 6.018 0 40 JKAB CCc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCCC4)ccc3n2)cc1 33087666 PMCBYLOYVWHDJD-UHFFFAOYSA-N 483.659 5.011 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc(C)c1Cl 33625348 LWGXYDXIJKFSGL-UHFFFAOYSA-N 469.324 5.428 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@H]([C@@](C)(O)[C@H]5CC(C(C)C)=NO5)[C@@]4(C)CC[C@H]32)C1 33684819 LTQKKHOXGJGNJU-VQRIITFCSA-N 471.682 6.049 0 40 JKAB biogenic CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 33736865 VTLULZSVBIUCIS-SYYKKAFVSA-N 453.608 5.683 0 40 JKAB COc1cc(-c2cc(C(=O)Oc3cccc4cccnc34)c3ccccc3n2)cc(OC)c1OC 33777854 FBYKYROCZWIABS-UHFFFAOYSA-N 466.493 5.695 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccc(C)c(C)c3)=NC2=O)ccc1OCc1ccccc1Cl 35645722 SSBMZRJUIAXVCY-MFKUBSTISA-N 493.028 7.017 0 40 JKAB O=C1N=C(Nc2cccc3ccccc23)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1 35646504 KOJPBJWXYLWSRA-HMAPJEAMSA-N 475.367 6.945 0 40 JKAB O=c1c2cc(-c3cccc4ccccc34)nn2ccn1Cc1nc(-c2ccccc2Cl)no1 44166924 GOMGGGIWGHMUIB-UHFFFAOYSA-N 453.889 5.068 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)C(C)(C)Oc3ccc(C(C)(C)C)cc3)cc2s1 57313175 ZWTUVWRUOCWUDL-UHFFFAOYSA-N 453.608 6.129 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1 57314089 ZMDPYIQMRBHTJE-JQIJEIRASA-N 465.534 6.281 0 40 JKAB COc1cccc(CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccc(OC)c2)c1 67259837 REYQKZXYLWRBEE-UHFFFAOYSA-N 458.539 5.501 0 40 JKAB Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3cccc(F)c3)c(=O)c12 67260442 WUOWJQFQRJMFNK-UHFFFAOYSA-N 452.898 5.324 0 40 JKAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)OCc3ccccc3)c2)cc1 89444117 GLLOSUCIVFQSAN-UHFFFAOYSA-N 487.577 5.448 0 40 JKAB CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2ccc(F)cc2)[C@H]3c2ccc(OCC)cc2)cc1 96400827 MLKPANUBHKBZBM-UYQLFUIGSA-N 498.598 7.060 0 40 JKAB Cc1c(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)ccc2c3c(c(=O)oc12)CCCC3 101095381 ZDZDGZPUFULTIW-HDICACEKSA-N 469.578 5.217 0 40 JKAB CCOc1cc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)ccc1OCc1ccccc1 101429109 LOBXZILJCKKSFP-QHCPKHFHSA-N 458.949 5.965 0 40 JKAB C[C@H]1CCCN([C@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C1 102894472 UHJGTBYSGKAYCJ-YVEFUNNKSA-N 463.390 5.885 0 40 JKAB CCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1cccc(Br)c1 102929953 PSTMVULBPMLTKC-RUZDIDTESA-N 481.434 7.432 0 40 JKAB C[C@@H](OC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(=O)Nc1ncc(Cl)cc1Cl 104599164 OAVZQVVHLGAWIN-GIFBTTEWSA-N 473.400 5.797 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(F)cc1 106971627 MBZKJXZJIQVLHT-UHFFFAOYSA-N 485.180 7.095 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)c1 138647608 RZGZJAOOSZFUPK-UHFFFAOYSA-N 460.530 5.305 0 40 JKAB CCCCOC(=O)CCS[Sn](CCCC)(CCCC)CCCC 195757892 HACCBZHDNIDVRL-UHFFFAOYSA-M 451.305 6.799 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 222690646 ZUQQIYVFKXCAMB-IBGZPJMESA-N 471.812 5.358 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222973773 FBJBUWFNIHLADA-INIZCTEOSA-N 465.421 5.267 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223361043 YXIHNVRIIUJAGF-GOSISDBHSA-N 465.421 5.323 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 223370184 GPNYZBJMOLGEES-RBJSKKJNSA-N 456.630 5.401 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1C 223427253 ODWSPLVNYANOSU-QFIPXVFZSA-N 464.631 5.829 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)c1 223515681 MTVBWSQMEQYTGE-DHIUTWEWSA-N 490.972 5.261 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223751061 USUBTWSBRNQHQK-RPBOFIJWSA-N 455.587 5.070 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2cc(C)cc(C)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223807909 OROQBLCVYLRXIV-JOCHJYFZSA-N 452.664 5.321 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 223979626 BAQQNTKULVPTKE-SANMLTNESA-N 460.643 5.335 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)ccc1NC(=O)C(C)C 224100435 NBRLDTZDCSJAMK-KAYWLYCHSA-N 495.652 5.952 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 224104897 XOXSCHPDRANCNX-UHFFFAOYSA-N 468.962 5.666 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224259371 HXFSTBPAQKIMRQ-HHHXNRCGSA-N 488.697 5.783 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(C)c(C)c1 224261460 DRCAXJMJZVXXBD-CLJLJLNGSA-N 454.599 5.675 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224412756 AVRPPCPQRIWLAJ-XZOQPEGZSA-N 459.502 5.356 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1C 224456684 HKKIJSKAYMMDIJ-SANMLTNESA-N 490.619 5.376 0 40 JKAB CCOc1ccc(C(=O)Nc2c(CC)cccc2CC)cc1COc1ccc(-c2ccccc2)cc1 224559843 ZBNNGWYNYPQODM-UHFFFAOYSA-N 479.620 7.708 0 40 JKAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(Cc2ccncc2)cc1 224564128 BEIFHDKPAVMREQ-UHFFFAOYSA-N 497.620 5.610 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(N(C)C)cc1 224575544 BQJJKNBCCBLXDR-IZZNHLLZSA-N 469.614 5.124 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224671461 OBKGRKSLJNRPDY-QFIPXVFZSA-N 497.639 5.446 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 224737775 NMYVQBDXZZSPEU-VWLOTQADSA-N 481.061 5.597 0 40 JKAB CCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224806860 KHDGSSOZHAXGLN-UHFFFAOYSA-N 484.593 5.368 0 40 JKAB CCCCc1ccc(N(Cc2ccc(C(=O)NCC3=CCCCC3)cc2)S(C)(=O)=O)cc1 224884242 VHQHLIDUOISXRV-UHFFFAOYSA-N 454.636 5.226 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224893456 IRZFCKCSYLASMX-HHHXNRCGSA-N 477.048 5.664 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 224908877 IJTSWKZUJZVZKP-UHFFFAOYSA-N 498.048 5.391 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1Cl 224955772 GFMLCJHQVCTIJK-DHIUTWEWSA-N 455.027 5.920 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 224982145 MGYIOLITNNCKLS-HHHXNRCGSA-N 490.619 5.493 0 40 JKAB Cc1cccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225114550 PWXIABYWIZTGJS-AREMUKBSSA-N 497.466 6.009 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1C 225154869 RLLKLHWRUIOXDW-DNQXCXABSA-N 461.635 5.472 0 40 JKAB O=C(O)C[C@H](NC(=S)Nc1cccnc1Sc1ccc(Cl)cc1)c1ccc(Cl)cc1 225223070 FVWWLJVEAWXPBB-SFHVURJKSA-N 478.426 6.042 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 225239031 OJZSTFHWBVFWCE-VWLOTQADSA-N 489.487 6.409 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 225336533 OHUJPJZAPMJUSQ-ROUUACIJSA-N 481.489 5.949 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 225351098 QSULLRWQLJOKOH-SJORKVTESA-N 481.033 5.053 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccccc1Sc1ccccc1 225402865 APHXTVQAFWNMFN-UHFFFAOYSA-N 496.654 5.202 0 40 JKAB O=C(Nc1ccc(OCCN2CCOCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCCC1 225556254 ZGJIMBSBQMGKFJ-UHFFFAOYSA-N 477.432 5.545 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccccc2)(c2ccccc2)c2ccccc2)cc1C(F)(F)F 225956290 RPGSYAYQQSGMEO-UHFFFAOYSA-N 475.510 6.882 0 40 JKAB O=C(c1ccccc1Cn1ccnc1)N1CCC[C@@H]1c1cncc(Oc2ccc(Cl)cc2)n1 257274643 NLYRZFKLEBVXHK-HSZRJFAPSA-N 459.937 5.144 0 40 JKAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257301211 RXKUMZSZIARQLA-JOCHJYFZSA-N 473.523 5.549 0 40 JKAB CCOc1ccccc1-c1cc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)[nH]n1 257329235 XJAMHYNOFNEDJP-XMMPIXPASA-N 474.536 5.561 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)cc1 408526308 APWKPAQTFWNHLH-JCMHNJIXSA-N 494.657 6.225 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(F)cc1 408555782 IJTLTBDUIFIRHW-XMMPIXPASA-N 492.399 6.889 0 40 JKAB CC(C)Oc1cccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)c1 408563080 IGDXBLZMSGHSKP-UHFFFAOYSA-N 493.412 5.615 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Br)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408688654 WLCPSGFDBRIQSA-LJHODMEESA-N 489.797 5.081 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3c(C)cccc3C)nc2-c2ccc(Br)cc2)c1 408698044 NAHPZJAAZYRNQD-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(Br)cc3)n2)cc1Cl 408698440 NXJIKFXWFKBQGB-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 408699934 XLONPHWZTONNMD-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703810 HLFHBRKAMNHRMT-AREMUKBSSA-N 497.085 5.945 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)S2)cc1 408774390 ZXIITBPKHVNUKM-RQLGBQGVSA-N 469.404 6.180 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)OC)c(Cl)c4)o3)S2)cc1 408782738 IZYJSUJTPXBYEW-DNQIBQKISA-N 468.962 5.549 0 40 JKAB CN(C)c1ccc(NC(=S)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1 408980414 QTPWLMWAHAMWFT-UHFFFAOYSA-N 455.543 6.025 0 40 JKAB O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccccc2)s1)C(c1ccccc1)c1ccccc1 409056429 RHGNYDIJLVKKBR-UHFFFAOYSA-N 464.565 7.387 0 40 JKAB Clc1ccccc1COc1c(Br)cc(CNc2ccccc2)cc1Br 409112361 CFSUNGWHRYEAND-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1cccc(C(=O)O)c1 409129874 HMRZVEKQIAGYBG-OEAKJJBVSA-N 481.570 5.589 0 40 JKAB CC(C)CN1C(=O)S/C(=C\c2cn(CCCOc3ccccc3Cl)c3ccccc23)C1=O 409136349 SOVNKNGLVWVQKO-UCQKPKSFSA-N 469.006 6.456 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)ccc1Cl 409153600 DMTSKLDHMUTXCW-YBFXNURJSA-N 490.940 5.111 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1OCC 409159487 MVJKLFXLQXTOEC-XDHOZWIPSA-N 462.365 5.483 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)c2)o1 409171900 DBTAIUAOOBRPPJ-UHFFFAOYSA-N 497.128 5.624 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 409179530 RWDXWFGOAROMGC-UHFFFAOYSA-N 484.382 8.155 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409191050 RRIXSCAGFAGTOS-HWQJWEFDSA-N 452.359 6.420 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc3)C(=O)O2)cc1Cl 409205594 RCFVIUGLLPGZFC-IWIPYMOSSA-N 473.956 6.510 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C1=O 409246330 BCVGWGBUGAOJFL-HZHRSRAPSA-N 498.000 6.154 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccccc2)c1 409272064 OFMFIZQGEQVXDA-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1OC 409339662 KEPKCIOKHTZBAU-HMAPJEAMSA-N 468.575 5.282 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1Cl 409370371 PSPLGXGEQXYLIL-GOSISDBHSA-N 487.021 5.268 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1C 409380804 IKJYOERMLIDZPW-UHFFFAOYSA-N 484.621 5.947 0 40 JKAB CO[C@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCCn3ccnc3C)c2)CC1 585272312 SIAKXMJYOXVTRO-MUUNZHRXSA-N 481.612 5.250 0 40 JKAB COCc1nc2ccccc2n1CC(=O)NC[C@@]1(C)CC[C@@H](C)C[C@H](O)C[C@@H](c2ccccc2)C1 643587818 OSZOFHNYRWRZQV-JCBZJPABSA-N 477.649 5.050 0 40 JKAB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1C[C@H](O)[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@@]12C 1534691083 RLEHVXJLQDYGLU-QDTMSZAGSA-N 472.710 5.600 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccc(C)cc2)cc1 925381 LUHQDPTXQVZBRL-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1ccccc1 1368636 WGBAOHIEBXQJGQ-OALUTQOASA-N 451.920 6.066 0 40 JKAB Cc1c(CNS(=O)(=O)c2ccc(Br)cc2)c(-n2cccc2)n(Cc2ccccc2)c1C 1398809 ANNFPMYBOCEGOV-UHFFFAOYSA-N 498.446 5.185 0 40 JKAB O=C(Nc1ccc2nn(-c3cccc(Cl)c3)nc2c1)c1cccc(OCc2ccccc2)c1 2061975 SFDICHDGUZDBBS-UHFFFAOYSA-N 454.917 5.905 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(I)cc2)cc1Br 2135325 FSDLIIKCLNDMTK-UHFFFAOYSA-N 458.137 5.604 0 40 JKAB COc1cccc([C@@H]2Nc3ccc(C)cc3[C@H](OC(C)=O)C2(C)C)c1OCc1ccccc1Cl 2138606 WMEJQANTKQBKCE-SVBPBHIXSA-N 480.004 7.033 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21 2211125 VNWFESGOAAJZPI-AREMUKBSSA-N 470.536 6.569 0 40 JKAB Clc1ccccc1-c1nc2nc3ccccc3nc2n1-c1cccc(I)c1 2228936 NZNZUXWFGGETIZ-UHFFFAOYSA-N 482.712 5.894 0 40 JKAB O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1 2261325 VPAVWJCZXCCNEE-UHFFFAOYSA-N 461.390 6.020 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)cc1 2324337 JYDLEXKJRAYFIB-DEOSSOPVSA-N 494.374 6.205 0 40 JKAB CCn1c2ccccc2c2cc(-n3c(N)c(C(=O)NCCC(C)C)c4nc5ccccc5nc43)ccc21 2395560 LKHWHDVNEWNYNH-UHFFFAOYSA-N 490.611 6.060 0 40 JKAB O=C(Sc1nnc2n(-c3cccc(Cl)c3)c(=O)c3c4c(sc3n12)CCC4)c1ccccc1 2412120 QXPZMVNPTMHWBV-UHFFFAOYSA-N 478.986 5.170 0 40 JKAB Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccc(C)cc2)[C@@H]3c2ccco2)cc1 2423954 XZUYHGLALLICMG-NDEPHWFRSA-N 498.590 7.186 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Cl)c(Cl)c1)N(Cc1ccco1)C3=O 2433609 KXVJLROALAEJHQ-NRFANRHFSA-N 454.309 6.055 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)cc1 2436002 NVFNEOPVROYIDR-VWLOTQADSA-N 473.956 5.860 0 40 JKAB COc1ccccc1[C@H]1c2c(oc3ccc(Cl)cc3c2=O)C(=O)N1c1nc(C)c(C)s1 2448814 KYBGBIIMRHVQRK-IBGZPJMESA-N 452.919 5.278 0 40 JKAB CCc1c(C)sc2nc(SCC(=O)Nc3ccc(Cl)cc3Cl)n(CCOC)c(=O)c12 2635574 PNDGFVFITRWZSJ-UHFFFAOYSA-N 486.446 5.013 0 40 JKAB FC(F)(F)[C@H]1C[C@@H](c2ccc(Cl)cc2)Nc2cc(-c3nc4c5ccccc5ncn4n3)nn21 2731441 HVCZNVWJFOGSFL-FUHWJXTLSA-N 469.858 5.455 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)sc2c1 2746071 OSRDXLGEMAOZPH-FQEVSTJZSA-N 454.598 5.172 0 40 JKAB COc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cc1Cl 3012237 AJACMLGNAWEDON-KUHUBIRLSA-N 494.857 5.186 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccc(Cl)cc2)oc1NCc1ccccc1 3109763 POFQOWBMHVAQKV-UHFFFAOYSA-N 459.354 6.093 0 40 JKAB CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl 3222219 NBQXWAVMKHKGRZ-UHFFFAOYSA-N 473.385 6.043 0 40 JKAB Cc1nc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)c2c3c(sc2n1)CCCC3 3274682 FUHSDAUNWDLGED-UHFFFAOYSA-N 452.649 5.600 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Oc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 3341166 PNOIJSBBTIEGFY-UHFFFAOYSA-N 468.336 6.102 0 40 JKAB O=C(CN(CCC1=CCCCC1)CC(=O)Nc1c(F)cccc1F)Nc1c(F)cccc1F 3357606 IPBFBHYGLAKNDC-UHFFFAOYSA-N 463.475 5.013 0 40 JKAB Cc1cccc(Oc2ccccc2NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)c1 3422142 UBWHRPZIXRDHJK-SANMLTNESA-N 450.538 5.767 0 40 JKAB Cc1cc(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)c(C)n1Cc1ccccc1 3435036 RMLULDJLBLCJGX-UHFFFAOYSA-N 452.579 6.692 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)cc2)sc2sc(C(=O)Nc3ccc(Cl)cc3)c(N)c12 3627100 JBJUCKXXLXNBLF-UHFFFAOYSA-N 477.398 5.939 0 40 JKAB Brc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3-c3ccccc3)n2)cc1 3653070 KUHPAWBMKLSGRQ-UHFFFAOYSA-N 496.415 6.101 0 40 JKAB CC(C)c1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656196 XORODDSLCIHGQZ-RUZDIDTESA-N 471.484 5.530 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1 5946747 VMIPBGYLQDRFHT-UHFFFAOYSA-N 477.611 5.888 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(Cl)c2)cc1 6089880 QBOZEWCEOSZPIC-UHFFFAOYSA-N 465.966 5.112 0 40 JKAB COc1cccc(/C=C/C2=NN(c3ccc(Cl)cc3)[C@@H](c3cccc(OC)c3OC)C2)c1OC 8424666 CMJOMBYCFKWMPI-RBNVVWFDSA-N 478.976 6.395 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccccc1Br 8438193 MTLQIVNVAMOCHM-UHFFFAOYSA-N 485.226 5.608 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)/C=C/c2ccccc2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 8439929 LZUZWYPLJCNHBZ-SFQUDFHCSA-N 487.577 5.942 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(Br)cc2)on1 8592935 JSCQDZBVBRTVNL-UHFFFAOYSA-N 497.370 6.262 0 40 JKAB COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1COc1ccccn1 8691552 QUGITMYVDVMJSP-HHHXNRCGSA-N 451.526 5.749 0 40 JKAB Cc1ccc2[nH]c(-c3ccccc3)c(Cc3c(-c4ccccc4)[nH]c4ccc(C)cc4c3=O)c(=O)c2c1 8714170 NVEHURVAUFUKAD-UHFFFAOYSA-N 482.583 6.911 0 40 JKAB Cc1ccc(NC(=O)NCCS(=O)(=O)c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)cc1 8808575 YVHKCXVMPGWCCT-UHFFFAOYSA-N 479.577 5.041 0 40 JKAB Cc1sc2nc([C@@H](C)OC(=O)CSCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1C 8825612 OHPOYFXXTRGUES-SNVBAGLBSA-N 457.404 5.446 0 40 JKAB COc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)OC2(CCCCCCC2)C3)c(OC)c1 8846748 DAQWXHBPCMSDGW-MUUNZHRXSA-N 484.596 6.602 0 40 JKAB Cc1cc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)ccc1Cl 8871477 ZVXZYFZAEHFFJH-GOSISDBHSA-N 463.940 5.737 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 8900693 HNSAXKYRXAGPCR-DHZHZOJOSA-N 496.777 7.790 0 40 JKAB CC1(C)SC(=S)N(Cc2ccccc2)[C@@H]1N(O)C(=O)Nc1cccc(C(F)(F)F)c1 8951171 BDWDVEMCGTXJLA-MRXNPFEDSA-N 455.527 5.567 0 40 JKAB O=C(c1ccccc1C(=O)N(c1ccccn1)c1ccccn1)N(c1ccccn1)c1ccccn1 9090450 KFZIDXNVCFAXRW-UHFFFAOYSA-N 472.508 5.224 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3c(C(=O)c4ccccc4)oc4ccccc34)n[nH]2)c(O)c1C 9124437 YVUKEPUZACSWJJ-UHFFFAOYSA-N 451.482 5.629 0 40 JKAB CC(C)Oc1ccc(CSc2nc(SC(C)C)nc3sc4c(c23)CC(C)(C)OC4)cc1 9209615 FVJGBKIOGYIRBB-UHFFFAOYSA-N 474.717 7.123 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(C(C)(C)C)cc2)cc1 9215951 QFUZPKJDBRWNSB-AHWVRZQESA-N 481.423 7.542 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(Cl)c2)cc1 9237115 WDWBCMFUTVANAG-YADHBBJMSA-N 492.004 5.395 0 40 JKAB Cc1cc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 9346023 DOPQDWYVPXPLGP-UHFFFAOYSA-N 490.938 6.416 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)COc2ccc3ccccc3c2)c1 9409495 GOKPYWXTNKSFGL-OYFGVDPJSA-N 475.585 5.131 0 40 JKAB O=C(c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCCC[C@@H]1c1cccnc1 9411080 QUPRROQJISWPRR-ZHALLVOQSA-N 461.513 5.367 0 40 JKAB COc1ccc(Br)cc1-c1nc(CSc2nnc(Cc3csc(C)n3)o2)cs1 9416660 KDNAZIKQGIOKSD-UHFFFAOYSA-N 495.449 5.612 0 40 JKAB CCc1ccc([C@H]2CC(c3ccco3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 9427839 MVHWILMEBCOWDH-AREMUKBSSA-N 478.983 7.461 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4ccc(OC)c(OC)c4)=NN3C(=O)c3ccco3)c(Cl)nc2c1 9445568 IPKUBQFACDZNOQ-NRFANRHFSA-N 491.931 5.499 0 40 JKAB Cc1cccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccccc2Br)c1 9451783 PDIQGZHVLWWIPB-UHFFFAOYSA-N 461.359 5.754 0 40 JKAB CCOc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccccc2Br)cc1 9458833 JYXBCMOETYIFQO-UHFFFAOYSA-N 491.385 5.845 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)c2C)cc1 9465364 FEPKXNOHJGSFRA-UHFFFAOYSA-N 478.647 5.107 0 40 JKAB CCN(CC)C(=O)[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1)c1ccccc1 9468077 VGJUJUGJLOSJOQ-HSZRJFAPSA-N 473.602 5.040 0 40 JKAB C[C@@H](Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N[C@H]1CCCc2ccccc21 9508159 QWNDTOJCDULSPK-QRWLVFNGSA-N 461.612 5.326 0 40 JKAB Cc1ccc(-c2nnc([C@H](C)Sc3nnc(Cc4cccs4)n3C3CCCCC3)o2)cc1 9582877 RJVLXGACUYUMSJ-KRWDZBQOSA-N 465.648 6.647 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3csc(-c4ccccc4)n3)o2)c1 9586192 DMAPPKUWNJJXBK-UHFFFAOYSA-N 486.644 5.183 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)cc1 9851551 BRXMKQXLYURKCQ-UHFFFAOYSA-N 476.798 6.701 0 40 JKAB CCc1ccc([C@@H](NC(=O)CSc2nnc(-c3cccc(OC)c3)n2C)c2cccc(F)c2)cc1 9912541 UBOJKUPNNMXRES-RUZDIDTESA-N 490.604 5.190 0 40 JKAB CCc1ccc(Nc2nc(Nc3ccc(CC)cc3)nc(N[C@H](C)C(=O)Nc3ccccc3F)n2)cc1 10059960 RGXAYBLYPRDWKI-GOSISDBHSA-N 499.594 6.062 0 40 JKAB COc1c(C(=O)Nc2ccc3oc(Cc4ccccc4)nc3c2)cc2ccccc2c1Br 10120078 IVLUCTFKRYXJDC-UHFFFAOYSA-N 487.353 6.595 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccc(C)cc4)cc3O)ncnc2C(F)(F)F)cc1OC 11866382 PDZSSKQRWRHFJE-UHFFFAOYSA-N 496.485 6.440 0 40 JKAB biogenic CCCOc1ccc(-c2nonc2NC(=O)c2oc3cc(Br)ccc3c2C)cc1 12111533 AEUXGXIHXQKDBK-UHFFFAOYSA-N 456.296 5.595 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1OC 12192834 UVXUOPYMMDHMMY-YKSBVNFPSA-N 499.792 6.362 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccc(C)c(Cl)c4)c(N)c23)cc1 12249984 ZOLAOVBZTQMUDX-UHFFFAOYSA-N 484.024 7.735 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2ccco2)c1 12479153 ISGOCKSTTOERAM-AREMUKBSSA-N 460.574 5.163 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccccc1C(F)(F)F 12490732 VZHLSKJNHVBRCI-UHFFFAOYSA-N 482.531 5.667 0 40 JKAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(CSc2ccc(Cl)cc2)cc1 12581547 YTYDBLMUHDKKNC-UHFFFAOYSA-N 494.056 6.270 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1 12600264 XCNSSDBPKHHHSZ-UHFFFAOYSA-N 490.954 6.383 0 40 JKAB COc1ccc(NC(=O)CSc2ccccc2C(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1OC 12749817 VJVDPJXNEVPNKL-OALUTQOASA-N 468.619 5.087 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1 12750617 FNUKWTFZZDROQE-UHFFFAOYSA-N 462.493 5.053 0 40 JKAB Cc1ccnc2nc(C(=O)N(Cc3ccc(F)cc3)c3nc(-c4ccccc4Cl)cs3)nn12 12796280 MFSLWSGSCQLVPY-UHFFFAOYSA-N 478.940 5.196 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)CN(C)CC(=O)Nc3c(Cl)cccc3Cl)n2)cc1C 12819144 DJTVKSKLBKHSNU-UHFFFAOYSA-N 491.444 5.551 0 40 JKAB C[C@@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)c1ccc2ccccc2c1 13038349 DRWJOWDVFISXJK-GOSISDBHSA-N 458.631 5.729 0 40 JKAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(=S)n(CN3CCC[C@H]3c3cccs3)nc12 13070102 ACBYCTVYAZNTOQ-NRFANRHFSA-N 473.627 5.334 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1[C@@H](C)COC 13135025 PMVMRRUXMIMWPN-OKZBNKHCSA-N 453.608 5.237 0 40 JKAB CCCOc1ccc([C@H]2NC[C@H](c3cccc(OC)c3OC)c3c2[nH]c2ccccc32)cc1OC 13145653 QVDFNNCSZWTCHY-JIPXPUAJSA-N 472.585 5.807 0 40 JKAB O=C(c1ccccc1)[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)c1ccccc1 13149094 MFVQHIXQXMCPBT-MHZLTWQESA-N 468.626 5.639 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2OC)C(=O)c2cccs2)cc1 13497377 YJDCIPNKUVHCBM-AREMUKBSSA-N 492.641 5.598 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc12 13499177 IYGVKILKYXDLRR-SANMLTNESA-N 488.636 5.629 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500286 VACXHENVIODUJB-XMMPIXPASA-N 480.657 5.200 0 40 JKAB CCC[C@H](c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500924 ZHKIPXWSYQBDKN-HHHXNRCGSA-N 496.615 5.202 0 40 JKAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)[C@@H]2CSCN21 13540918 YCDBGHICHCSZPN-IPVQETTRSA-N 491.012 5.167 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1)S(=O)(=O)c1ccc(C)cc1 13585326 AQNKJYQWEVJEOU-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB COc1ccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2cccc(C)c2C)cc1OC 13750471 IMFIMUYDKDJXMN-UHFFFAOYSA-N 456.542 5.318 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1 13756305 MOGQYPHPXALVET-OYHNWAKOSA-N 469.509 5.444 0 40 JKAB COc1cc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc(OC)c1OC 13759508 NXUVBEOXAOHUOY-QFQXNSOFSA-N 464.949 5.917 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1Cl 14070091 NTIRAORBWBNDPB-UHFFFAOYSA-N 486.222 5.765 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1 14152902 GVHHVQCMCCCIMY-UHFFFAOYSA-N 471.426 6.220 0 40 JKAB CSc1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 14153762 VTMPTXMQTYKJDV-UHFFFAOYSA-N 495.453 5.858 0 40 JKAB O=c1c2ccccc2nc(SCc2csc(-c3ccc(F)cc3)n2)n1-c1ccccc1F 14180523 BVTITLBMSGZAHG-UHFFFAOYSA-N 463.534 6.080 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1sc2cc(Cl)ccc2c1Cl 14270359 RGJQNQIDLKDUJP-UHFFFAOYSA-N 466.198 6.347 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1 14277590 KFAQVXJDDZHZLA-HNNXBMFYSA-N 485.436 7.801 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2Cl)CC1 14279234 XTWFQYKKCITYFP-UHFFFAOYSA-N 486.399 5.810 0 40 JKAB CCCCOc1cccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)C(C)C)CC2)c1 14291119 KGNINUSQKZEHTR-UHFFFAOYSA-N 458.002 5.076 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)o1)N1c2ccccc2Sc2ccccc21 14608365 AWCYQRZQOPRYAO-UHFFFAOYSA-N 451.960 6.312 0 40 JKAB O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCCCC1 14643695 ONOHQUAEVBAUAC-UHFFFAOYSA-N 499.014 6.000 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3)sc2c1 15325839 XVJLBTPWXSZGGR-UHFFFAOYSA-N 488.598 5.069 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1sc(C)nc1-c1ccccc1 15581385 CUJYZQGGXZRAFR-UHFFFAOYSA-N 467.591 5.005 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccccc12 16009707 PWKSSDCACWBRAM-HWXYTADMSA-N 467.015 5.220 0 40 JKAB Cc1nn(-c2ccccc2)c2nc3c(c(C)nn3-c3ccccc3)c(-c3ccc(N(C)C)cc3)c12 16266063 ZZJJGCBDNVMXMO-UHFFFAOYSA-N 458.569 6.109 0 40 JKAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)ccc1OCc1ccc(Cl)c(Cl)c1 16605950 RCBNZSRNLARXKA-WXIHSGNDSA-N 474.472 7.420 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846211 QUWVMUUTZAEAMQ-UHFFFAOYSA-N 465.600 5.193 0 40 JKAB COCCCn1c(SCc2nc(-c3cccc(Cl)c3)oc2C)nc2ccccc2c1=O 16991615 BYYAIQSNLIIXFG-UHFFFAOYSA-N 455.967 5.342 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 20043140 WJDGNDODBXHXNM-KRWDZBQOSA-N 472.994 5.339 0 40 JKAB COC(=O)C[C@H](N[C@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1)c1cccc(F)c1 20169515 KTRKOSWQQIFAEN-UKILVPOCSA-N 466.940 5.070 0 40 JKAB Cc1cccc(C)c1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448488 UCFLTXLIKIJJFQ-KRWDZBQOSA-N 454.979 5.349 0 40 JKAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(OCc3ccccc3)cc2)n2c1nc1ccccc12 20638365 DSCVVGWBISTSNT-RRPNLBNLSA-N 497.595 5.531 0 40 JKAB CCOC(=O)c1nnc2c(-c3ccccc3)c(CC)nn2c1CSc1ccc(Cl)cc1 20797738 DRZOSSIOIHYMOX-UHFFFAOYSA-N 452.967 5.476 0 40 JKAB O=C(CSc1ccccc1)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 21576219 IECWCAVDFIWPKX-UHFFFAOYSA-N 471.582 5.126 0 40 JKAB CCOc1cc(CNC2CCCCCCC2)cc(Br)c1OCc1ccccc1F 22076316 CGIKRODKDHLFEI-UHFFFAOYSA-N 464.419 6.768 0 40 JKAB Cc1cccc(-c2noc(CNS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)n2)c1 22255287 DAEDYQKJXRSIOK-UHFFFAOYSA-N 455.624 5.894 0 40 JKAB COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1 22409568 QRUILPZCMOYLCV-UHFFFAOYSA-N 479.005 5.825 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)cc1Cl 24641750 PNUKPMLEUFVVAY-UHFFFAOYSA-N 479.993 5.339 0 40 JKAB CCCCCCOc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)Nc3ncnn32)cc1OC 27563994 DEVDFEPRBLKQRA-SANMLTNESA-N 490.604 5.321 0 40 JKAB Cc1ccc2cc3c(nc2c1)N(N(C(=O)c1ccccc1Cl)C(=O)c1ccccc1Cl)CC3 27587060 YRVQDGODKYFVOS-UHFFFAOYSA-N 476.363 6.110 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(Br)c(O)c(Br)c2)c1 32116558 HARZBDKYGXZXQK-UHFFFAOYSA-N 457.162 5.367 0 40 JKAB COC(=O)CN1C(=O)S/C(=C/c2oc(Sc3ccc(Cl)cc3)cc2Br)C1=O 32116718 YSIQRUQXRFVVGC-NTUHNPAUSA-N 488.768 5.056 0 40 JKAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)c1 32126938 PRDSNZGNVDDBSX-UHFFFAOYSA-N 481.577 6.562 0 40 JKAB Cc1ccccc1NC(=O)Cn1c(COc2ccc(Br)cc2)nc2ccccc21 32957907 SQXNGQBQIVFGDV-UHFFFAOYSA-N 450.336 5.325 0 40 JKAB O=C(CCc1nc(CSc2nc(-c3ccccc3)cs2)no1)Nc1ccc(Cl)cc1 33087411 ZCTIKVYKPIQJHE-UHFFFAOYSA-N 456.980 5.710 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC 33862785 HXWUUHYBZGJAEK-DKNZLLBESA-N 488.993 5.509 0 40 JKAB COc1c(Br)cc(C(=O)OCC(=O)c2ccccc2)cc1OCc1ccccc1 34846508 HZORSMJWEQUMNK-UHFFFAOYSA-N 455.304 5.076 0 40 JKAB O=C(O)[C@H]1CCCC[C@H]1NCCCCCCCCCCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)O 35084717 KKFVLVJTNDFPHI-UARRHKHWSA-N 480.690 5.128 0 40 JKAB CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 35570510 UKKGRXNQLZCZEJ-IRWBCXAZSA-N 484.765 7.712 0 40 JKAB O=C1N[C@H](c2ccc(-c3cc(Cl)ccc3Cl)o2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 36056662 YNUDWGNMYMRHDI-WAOWUJCRSA-N 499.272 5.357 0 40 JKAB CC[C@H](C(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 36067886 PJFSUFJGPMLFDD-CLJLJLNGSA-N 464.631 5.062 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(OCc3cccc4ccccc34)c2)n2ncnc2N1 39427733 BUSURJJQJNIUTA-MUUNZHRXSA-N 487.563 5.938 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)Oc4ccccc43)cc2)cc1 41158160 BOEFITZAXVMIQE-LJQANCHMSA-N 480.586 5.094 0 40 JKAB CCN(CC)Cc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 44844321 KNTOSAHCIUNSGZ-UHFFFAOYSA-N 486.037 5.543 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(OC)cc1 44900784 TYTWAEYYRUUVQB-QHCPKHFHSA-N 472.994 5.055 0 40 JKAB CCCCSc1nnc2c(n1)O[C@@H](c1cc(Cl)c(O)c(OC)c1)N(C(C)=O)c1ccccc1-2 44973391 PKLRFXKTMYVOCX-QFIPXVFZSA-N 486.981 5.243 0 40 JKAB O=C(NC(=S)Nc1c(Cl)ccc2nsnc12)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 57314175 ZZXFZWBWUHZGOU-UHFFFAOYSA-N 483.789 6.038 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317317 IIWRZQPQLPJLGV-NSCUHMNNSA-N 497.703 5.574 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)c4ccc(F)cc4)sc3c2)cc1 59489719 VDADYTCXTFPQPP-UHFFFAOYSA-N 494.613 6.842 0 40 JKAB CSc1cccc(-n2nc(-c3nc(-c4cccc(Br)c4)no3)c3ccccc3c2=O)c1 64950152 IVIUGPWPNAPIJN-UHFFFAOYSA-N 491.370 5.587 0 40 JKAB Cc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3ccc(Br)cc3F)c2C)c(C)o1 64967542 WCHZFWFLZYKHSR-UHFFFAOYSA-N 484.329 5.061 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nc3ccsc3c2=O)ccc1F 67217769 DOQPCIZVTXYGGE-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB COc1cccc(Cn2c(SCc3cc(F)cc(F)c3)nc3c(oc4ccccc43)c2=O)c1 67259846 SZIVRNJRWNPBNF-UHFFFAOYSA-N 464.493 5.770 0 40 JKAB CN(Cc1cc(C[C@@H]2C[C@H](N(Cc3ccco3)Cc3ccco3)C2(C)C)no1)c1ccccc1 67889713 MXEBMSLOMYJOIM-ZBLYBZFDSA-N 459.590 6.157 0 40 JKAB biogenic,in-vitro C[C@H](CCC(=O)NCCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 72325892 YWMBNLBPYJYPEV-OSLOGPOASA-N 495.748 5.752 0 40 JKAB biogenic COc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c1OC 72333660 HIPDXYHXFVSSRR-GBXCKJPGSA-N 465.347 5.709 0 40 JKAB COc1ccccc1C1=NN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)[C@@H](c2cccs2)C1 89473531 ZYZRFZWMTAQUGL-XMMPIXPASA-N 497.023 7.376 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 96787038 DRCQQQVMZQACSR-FKBYEOEOSA-N 453.325 5.353 0 40 JKAB Cc1c(C)c2ccc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)cc2oc1=O 100762176 FANUKLGYNBOMQQ-TYKWCNGQSA-N 463.530 5.048 0 40 JKAB CCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2 101041388 MQUJYGBJYHJVTE-XIOXLVNTSA-N 459.384 5.325 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 101248344 HVEBVCCBSCCNLB-SGNDLWITSA-N 496.485 5.545 0 40 JKAB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102749610 RWOJXXMELXBCQV-ZONZVBGPSA-N 486.568 5.234 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@H]3C[C@@H](OC(C)=O)[C@H]2C1 118932446 CCNIYQVWQJGGBH-DVVVTBRUSA-N 488.753 7.581 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 197587159 DZQRPDLCBUWELI-KRWDZBQOSA-N 458.967 5.234 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 216426722 ZETLIBAQZFGUPT-RUZDIDTESA-N 466.603 5.322 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 222791556 GUJHWRWHCXKYAI-NRFANRHFSA-N 485.452 5.698 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2cccc3ccccc23)cc1 222842576 MRKXSBZJOCXNEQ-UHFFFAOYSA-N 479.001 5.389 0 40 JKAB CC(C)CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223073186 ZVDBIJYIZGHVIS-MHZLTWQESA-N 477.048 5.685 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1C1CCCCC1 223089050 CWYDTTFKUUSLMT-PKTZIBPZSA-N 471.457 6.484 0 40 JKAB CC[C@@H](NC(=O)[C@@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223114125 KFLTXWRABPZRCE-OPAMFIHVSA-N 482.568 5.006 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223180079 GXXAOUFVLVNQSB-IBGZPJMESA-N 459.030 5.350 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1 223204051 ZIKYQXYPDSNFMP-ZWKOTPCHSA-N 477.468 5.014 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1Cc1ccccc1 223457894 UJZCEWXQVFKKNS-FTJBHMTQSA-N 453.615 5.116 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 223483330 LPLQAXRICFGQLL-UFHPHHKVSA-N 456.630 5.401 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223747567 MCMSYTJGYIGJIV-FQEVSTJZSA-N 485.839 5.749 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(=O)(=O)c2ccccc2)cc1 223768925 IQJOZSWFQFYZRK-UHFFFAOYSA-N 484.577 5.982 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 223818185 DJOZIOSLURQSSC-OAQYLSRUSA-N 451.394 5.096 0 40 JKAB Cc1cnc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)c(Br)c1 223996116 OLXICLILADZKDE-UHFFFAOYSA-N 452.849 5.994 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)c(C)c1 223996788 ZRJNCMHMLSIQJF-OUTSHDOLSA-N 486.656 5.409 0 40 JKAB Cc1nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)c(Br)cc1Cl 224000797 PFWOHRFRTAFZHJ-UHFFFAOYSA-N 487.294 6.648 0 40 JKAB CC1CCN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)cn2)CC1 224017820 ZBHBMQHQFKHSQT-UHFFFAOYSA-N 459.059 5.006 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 224238119 RQPHMYVGCMZZSF-DEOSSOPVSA-N 456.627 5.234 0 40 JKAB COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccc2ccccc2c1 224316600 WSWVOZNBPVSDJP-UHFFFAOYSA-N 465.593 6.522 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 224365762 WYVIGXMXMVMGPQ-QFIPXVFZSA-N 481.851 6.056 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 224438039 QTUSIBJIWDQOGE-XMMPIXPASA-N 475.460 6.019 0 40 JKAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccccc1Cl 224481564 NPNYYWDBDFGLEN-UHFFFAOYSA-N 464.993 5.276 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccc(Cl)cc1 224496959 XVBNGXNTSAHMAT-UHFFFAOYSA-N 464.776 6.555 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(COc3ccccc3C(C)C)c2)CC1 224568975 VAPJFIREILEWMU-UHFFFAOYSA-N 453.579 5.203 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 224575653 XUMPGKQCDJJWIY-ZEQRLZLVSA-N 494.542 6.077 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)c1 224624334 UCZGDCIVVMAKJR-RPWUZVMVSA-N 471.538 5.011 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 224730512 CXSBRYTZKGFKQI-HSZRJFAPSA-N 461.071 5.543 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 224747849 LQOPMXOPFDYSOK-XMMPIXPASA-N 480.630 5.083 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)c1 224847295 IXQPUDOOAAFEOD-JWQCQUIFSA-N 474.561 5.206 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224899010 MJRXEQJELGSPPI-IBGZPJMESA-N 489.487 6.355 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224922659 NMIXCIDUDMJHGX-HHHXNRCGSA-N 493.047 5.446 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccccc3Oc3ccccc3)o2)c(OC)c1 224937845 QNJCZTBKEGHSNM-UHFFFAOYSA-N 492.531 7.070 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224943157 TXNZIUFPVWIMMZ-UHFFFAOYSA-N 487.275 7.042 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)N[C@H](C)CC)cc1OCC 225083555 PVKCZARXATZLLV-YADHBBJMSA-N 468.638 5.057 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)s2)ccc1NC(=O)C(C)(C)C 225091791 WVOPXRJXTLFNDQ-FGZHOGPDSA-N 480.659 5.622 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3nnc(NC(=O)c4ccccc4C)s3)ccc21 225122525 HEZNLDUQYLAFBK-UHFFFAOYSA-N 491.598 5.027 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)cc1C 225173160 JYEKKULZQHHLDI-SVBPBHIXSA-N 481.625 5.706 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 225206145 WTGZRVFSNUBSCD-MOPGFXCFSA-N 459.030 5.348 0 40 JKAB S=C(NCCCNc1ccnc2cc(Cl)ccc12)Nc1nccc(-c2cccs2)n1 225220746 XECPJGPTQZMQHP-UHFFFAOYSA-N 455.012 5.195 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1C 225265820 JJVSHCTTYQKDCS-CLJLJLNGSA-N 489.645 5.069 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225582656 OHBDNRXLQZGFMY-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225595658 UHBUHMOKQKVPLD-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)c1 225645392 REUGCMCWIHIIPQ-CLJLJLNGSA-N 473.646 5.308 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 225710338 ZPZLYWXNPVCMNU-WZONZLPQSA-N 463.449 5.957 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)Cc2ccccc2)c1 225937335 HRGYSLPHDOHPLL-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CC(C)(C)[C@@H]1CCC(=O)[C@H]([C@@]2(O)C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)C1 230106847 NSAUTIOVCUZSEU-LNJIKXCHSA-N 460.401 5.759 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3cccn4ccnc34)CC2)cc1NCc1ccncc1 257215846 CRXKRZKDSRBQBA-QFIPXVFZSA-N 453.590 5.135 0 40 JKAB CC(C)(C)c1ccc(-c2cc(-c3ccc(Cl)cc3)n(CCc3ccccc3)n2)c(OCC(=O)O)c1 257235559 GYIWEXBJNZVNQB-UHFFFAOYSA-N 489.015 6.874 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)C(=O)C[C@@H]1[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]3(C)CC[C@H]12 257348249 CVKCLTIOBJMMJM-DYKJPKQESA-N 458.727 7.464 0 40 JKAB CC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccc(Cl)cc3)n2)CC1 260707747 BNKHANVDXQZTEZ-GOSISDBHSA-N 473.090 5.232 0 40 JKAB CSc1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 408542760 AIAFOLZHEHBWKC-UHFFFAOYSA-N 495.453 5.858 0 40 JKAB O=C(COc1ccc(CNc2cccc(Cl)c2)cc1Cl)Nc1ccc(Cl)c(Cl)c1 408557152 NEBRWIIULDWNLM-UHFFFAOYSA-N 470.183 6.930 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl 408562718 RRZDJMNWVBFBDA-UHFFFAOYSA-N 499.032 5.370 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)c1 408644914 IIISXWDCUFTZDP-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3)cc2)c1 408649239 ZQTAXCZCUGHEEV-GOSISDBHSA-N 497.422 7.209 0 40 JKAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(Oc4ccc(Cl)cc4Cl)cc3)ccc21 408678750 CUCUXLFTRRVITN-UHFFFAOYSA-N 477.369 5.496 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(Br)cc3)sc2c1 408750949 UKZAVGGZZRKBKR-WZBLMQSHSA-N 497.439 5.663 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)S1 408811526 VVGBKDZXVZXWBH-UHFFFAOYSA-N 475.590 5.663 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 408844306 NGRKTALEFKGDLU-ODSBOKTLSA-N 453.494 5.357 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCc2ccccc2Cl)=N[C@@H]1c1ccccc1 408992645 UOEXKACIQBBGBX-HSZRJFAPSA-N 463.002 6.248 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(OCC)c3)C(=O)O2)cc1 409009145 XHAFKVNQQPGMNB-HAHDFKILSA-N 477.944 6.061 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3ccccc3Cl)c(Cl)c2)C1=O 409058970 PYOJUUWEZLHFJI-XKZIYDEJSA-N 486.376 6.822 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c(=O)c2c1C 409112837 DKBBKNXSYIKYRW-UHFFFAOYSA-N 484.046 6.092 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)c2ccccc21 409118524 QXWVCYWTVRPENR-XKZIYDEJSA-N 452.381 7.116 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409120427 ZLBSFQTWNAJWFY-UHFFFAOYSA-N 493.654 5.838 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2cccc(Br)c2)C1=O 409154451 OMIIVIRIFJWMDT-XKZIYDEJSA-N 482.399 6.626 0 40 JKAB CC(C)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 409245444 SYNQINNZISIRLC-HXUWFJFHSA-N 450.604 5.421 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(CC)cc2)C1=O 409326886 FYTPHJVAKSTXMY-XDHOZWIPSA-N 489.391 5.085 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1C 409361912 RAONQZIJYMWUTH-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C)cc1C 409381700 MSFWRZJASRXGSU-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccccc2O)c(C)c1 409412520 RTINFBMFBDNCFQ-UHFFFAOYSA-N 464.978 5.641 0 40 JKAB CC(C)CCN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)(C)C)cc1)O2 585267553 PKZCLDARVCFETQ-LJAQVGFWSA-N 465.634 5.883 0 40 JKAB CCN1CCCCN(C(=O)c2ccccc2OC)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561125 RGIUHCJDBSKSMM-XMMPIXPASA-N 486.612 5.084 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)CCc3ccccc3Cl)CC2)C1 643570528 ILNDTHMDXPLMCX-UHFFFAOYSA-N 469.069 5.619 0 40 JKAB COc1ccc(CN2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)cc1 643578666 FBNHGVDGLLRMKJ-SANMLTNESA-N 478.677 5.614 0 40 JKAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)[C@@H]3[C@H]4CCCC[C@H]43)Cc3ccccc31)N2Cc1ccccc1 643589393 RDJOPZIEWOCYCC-UXNJTGMMSA-N 485.672 5.241 0 40 JKAB C[C@@H](NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)c1ccccc1 825709 AAMPBRZHIILVOR-JOCHJYFZSA-N 470.594 5.573 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc(C(=O)Nc2cccc(C)c2C)c1C 871529 WUDBAYZOZYGQLV-UHFFFAOYSA-N 491.396 6.271 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 890633 LEHPWTYIRDRWQD-UHFFFAOYSA-N 487.425 5.921 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccccc3Cl)cc12 1371662 VAMSPPKDOAPTMX-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB COc1cccc(CN2C(=O)[C@@H](C)N(C(=O)c3cccc(C(F)(F)F)c3)c3ccccc32)c1 1385993 MDLFKLFBFQQZBB-MRXNPFEDSA-N 454.448 5.296 0 40 JKAB Cc1cccc2c1N(C(=O)c1sc3ccccc3c1Cl)C(C)(C)c1ssc(=S)c1-2 1774149 ISVYWBVAIVPJQG-UHFFFAOYSA-N 474.097 8.278 0 40 JKAB Cc1cccc(C(=O)N[C@@H](Nc2ccc(C(F)(F)F)cc2Cl)C(Cl)(Cl)Cl)c1 2054254 QQUPLWDOZIRAHY-OAHLLOKOSA-N 460.110 6.205 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1c(OCC)ccc3ccccc13)Nc1ccccc1-2 2073914 UWWNUAMWRJANTI-SANMLTNESA-N 486.641 7.266 0 40 JKAB COc1ccccc1-n1c(SCCc2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 2296817 UKLPWPNPYTZQAZ-UHFFFAOYSA-N 478.639 5.642 0 40 JKAB Cc1c(Cl)c(=O)oc2cc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc12 2345492 MBBLXSSOGMBWNP-QFIPXVFZSA-N 491.927 5.198 0 40 JKAB CCCSc1nc(SCC(=O)Nc2ccccc2C)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2397899 AUJIQUOQOOUHKZ-DEOSSOPVSA-N 487.716 6.474 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)cc1OC 2399742 DXVZHVJMPQUABK-DEOSSOPVSA-N 475.928 5.252 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc12 2422714 OFRRCLDUAINRCC-UHFFFAOYSA-N 459.958 7.093 0 40 JKAB CCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(Br)cc1 2427730 KWEWTEGVRSVEBC-NGQVCNFZSA-N 487.378 6.656 0 40 JKAB COC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2cccc(Cl)c2)S1 2441762 WULNTKHPNGVAQT-OAQYLSRUSA-N 459.980 5.065 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2Cc2ccco2)cc1 2442238 FPUDIRCVCMIBNK-UHFFFAOYSA-N 476.602 5.463 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2cccc(C)c2)cc1 2452846 ZSEJUGCXQMQPJK-UHFFFAOYSA-N 456.398 6.850 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1c1ccc(Cl)c(Cl)c1 2931026 VJLAHHSAAXBHLJ-RQZCQDPDSA-N 485.175 7.801 0 40 JKAB Brc1ccccc1-c1ccc(/C=C/c2ccc(-c3ncc(-c4ccccc4)o3)cc2)o1 3260470 COVWAUYUKGGAIY-NTCAYCPXSA-N 468.350 8.202 0 40 JKAB CC(C)c1ccccc1-n1c(SCc2ccc(Cl)cc2Cl)nnc1-c1cccnc1 3269396 FHQMQXCQYZSXIT-UHFFFAOYSA-N 455.414 7.052 0 40 JKAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SC(=O)c4ccccc4C(F)(F)F)nnc23)cc1 3346791 KLKJFTAWRPWZHE-UHFFFAOYSA-N 494.498 5.352 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1 3469551 USFGUIMQUJBKHE-UHFFFAOYSA-N 460.427 7.026 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)n2)cc1 3645096 WIECDOAJJPVRIM-HJPURHCSSA-N 479.568 5.690 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)ccc3C(C)C)cc2)c(C)c1 8399941 NJHCOHHSSDMJNI-UHFFFAOYSA-N 466.603 5.554 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N 8446022 CLMDZCSPTWOXDC-UHFFFAOYSA-N 477.633 7.590 0 40 JKAB COc1cccc(C(=O)c2sc3nc(-c4cccs4)cc(-c4ccc(F)cc4)c3c2N)c1 8451170 KWPNHPIBHIDKNI-UHFFFAOYSA-N 460.555 6.653 0 40 JKAB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NCc2ccccc2)nc(-c2ccncc2)n1 8623029 ZREVZZQWWFOJJK-NXCFDTQHSA-N 498.675 5.119 0 40 JKAB biogenic,in-vitro Cc1cc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3ccc4c(c3)OCO4)c2cc1C 8764553 GVDMGUFFVTZGKM-UHFFFAOYSA-N 453.450 5.804 0 40 JKAB biogenic COc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccccc1Cl 8817064 FERZRKNCTYGXBA-OAQYLSRUSA-N 483.977 5.046 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 8874822 WETVZBXLWYQHIF-SPLOXXLWSA-N 485.447 6.776 0 40 JKAB CCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1 8901851 LTZZVPJODQPCQQ-UHFFFAOYSA-N 477.992 5.344 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(OCc3ccccc3)cc2)N1Cc1ccco1 8916552 DAMPREZSCBGENM-SANMLTNESA-N 463.489 5.710 0 40 JKAB CCc1ccc2oc(C(=O)Nc3c(C(=O)Nc4ccc(OC)cc4)oc4ccccc34)cc(=O)c2c1 8917627 OIVWTBSOCRVUCU-UHFFFAOYSA-N 482.492 5.615 0 40 JKAB COc1cccc2cc(C(=O)Nc3ccc(Br)cc3C(=O)c3ccccc3Cl)oc12 8960407 XUNLGTGALMCOMV-UHFFFAOYSA-N 484.733 6.341 0 40 JKAB C[C@H](c1nnc(SCc2nc3ccccc3s2)n1-c1ccc(F)cc1)N1CCCCC1 9125879 CSXISYYYHSLHOT-MRXNPFEDSA-N 453.612 5.855 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1OC 9158040 VHJDTPIRQMMJNO-DFBJGRDBSA-N 464.905 5.328 0 40 JKAB COc1ccccc1-c1noc(CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)n1 9185031 BFMKRIFLNWPHLK-UHFFFAOYSA-N 489.988 5.862 0 40 JKAB COc1cccc(CNC(=O)Cc2c(C)c3cc4c(-c5ccc(Cl)cc5)coc4cc3oc2=O)c1 9199265 NUJZEAFOGJCUEV-UHFFFAOYSA-N 487.939 6.036 0 40 JKAB CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O2 9213626 ZAKOWWREFLAJOT-IKBQMQIHSA-N 472.754 9.060 0 40 JKAB CCCCCCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2OC)cc1OC 9255232 XSXSPITVJJUBKY-XMMPIXPASA-N 483.634 5.094 0 40 JKAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)cc1OC 9280841 SBYSBUXPPSFTJO-MGONOCMRSA-N 474.601 5.164 0 40 JKAB CCCc1nnc2n1N[C@@H](c1ccc(OCC)cc1)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9294999 KGGZMPZQPVCXST-PMACEKPBSA-N 491.539 5.046 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccc(F)cc2)c(C)c1 9295292 CYYLKJKXMFHNMI-ZEQRLZLVSA-N 489.576 5.011 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 9308049 NKFRTMOFQRFWRZ-UHFFFAOYSA-N 474.605 6.410 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1 9309172 HZNUFEOKWMNRPD-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)[C@@H]1CCCc2ccccc21 9339353 ZTOXGYXZFSSMFV-HSZRJFAPSA-N 473.577 5.097 0 40 JKAB O=C(Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1)c1cc(Cl)cc(Cl)c1 9366672 ZPGYPKOCDZBNQT-UHFFFAOYSA-N 464.321 6.408 0 40 JKAB O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1cc2ccccc2o1 9373040 FPQGEVUYLJJNLO-UHFFFAOYSA-N 461.326 5.793 0 40 JKAB Fc1ccccc1[C@H]1c2cccn2CCN1C(=S)Nc1ccc(I)cc1 9391121 HUXJTUSIMWQRSU-IBGZPJMESA-N 477.346 5.034 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1cccc(C)c1)cn2Cc1ccc(F)cc1 9435636 QUNIXANJJBECME-UHFFFAOYSA-N 496.579 5.315 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)C(c1ccccc1)c1ccccc1 9446205 SVVMJXRMXZDYPT-UHFFFAOYSA-N 480.658 7.674 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 9587144 NJVXRSKVPKQMEX-QHCPKHFHSA-N 482.001 5.285 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccccc3)[nH]c3ccccc23)N1CCc1ccc(Cl)cc1 9669307 DSHFMOUTUZDZOY-GDLZYMKVSA-N 462.980 7.276 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCc2[nH]c3ccccc3c2C1 9900645 BDMOGPFXZRNQMY-JOCHJYFZSA-N 458.389 5.204 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)c4ccc(Oc5ccccc5)cc4)n3)oc12 10750128 YINOEFQISWIAJE-UHFFFAOYSA-N 456.523 7.000 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)Nc1cccc(Cl)c1 12493958 GEJQZRYAMKAJGQ-UHFFFAOYSA-N 450.951 5.083 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc12 12542322 QXHDGPYNUWLIHD-UHFFFAOYSA-N 485.034 5.399 0 40 JKAB C[C@H](NC(=O)COC(=O)/C(=C/c1cccs1)c1cccs1)C12CC3CC(CC(C3)C1)C2 12635065 GGSSLGYUABVXQJ-CXJHTRNASA-N 455.645 5.615 0 40 JKAB O=C(CSCc1nc(-c2ccsc2)no1)Nc1ccc(Br)cc1Br 12795472 AVMHZGFTOFQRKT-UHFFFAOYSA-N 489.214 5.195 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)SCc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)cc1OC 12907749 UVDVUTXMNPXWLE-CYBMUJFWSA-N 499.589 5.068 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 13065050 YODHOQPRVWSUNX-RUZDIDTESA-N 476.669 5.923 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)n1-c1ccccc1 13133982 JQIPAHHAENERFW-OAHLLOKOSA-N 472.492 5.974 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N(C)C3CCCCC3)nc3sc4c(c3c2=O)CCCC4)cc1 13134759 CTKDYZJNBIGJPQ-UHFFFAOYSA-N 481.687 5.518 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)c1C 13137476 SUHOVMNSYYTMAZ-UHFFFAOYSA-N 456.637 5.558 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4c(C)cc(C)cc4C)n12)CCCC3 13499881 MDPKSUKHIPWBBH-UHFFFAOYSA-N 465.648 5.436 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1ccccn1 13502293 YKDMXERZBXKXOP-VWLOTQADSA-N 463.528 5.192 0 40 JKAB Cc1cc(NC(=O)Nc2ccccc2C(F)(F)F)c(=O)n(Cc2ccccc2Br)c1 13564751 NLGIMCMEWYBHNL-UHFFFAOYSA-N 480.284 5.630 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 13583837 GOJKRGPMOWZRPL-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 13632267 OJQGOCSRBHBJOG-INIZCTEOSA-N 485.411 6.949 0 40 JKAB COc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 13775151 UXDISIIPODHQET-HSZRJFAPSA-N 497.382 5.855 0 40 JKAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 13844252 ATININWEUCUMKO-UHFFFAOYSA-N 492.215 5.739 0 40 JKAB O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(Cc3ccccc3)C4=O)cc2C(=O)N1Cc1ccccc1 13893421 DBHGGZZNQJIOGJ-UHFFFAOYSA-N 488.499 5.071 0 40 JKAB COc1cccc(Cn2nc(-c3cccc(Br)c3)cc2-c2cccc(Br)c2)c1 13960462 OUQSOOZNGUDGDV-UHFFFAOYSA-N 498.218 6.799 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2ccc(-c3ccccc3)s2)CC1 14021388 WKJJUFVINBEZKQ-DHZHZOJOSA-N 460.555 5.034 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1nc2c(C)ccc(C)c2s1 14270819 WKIWWDGHAJBBQY-UHFFFAOYSA-N 464.410 5.119 0 40 JKAB O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14272447 LOVHIDWFOZPAPI-UHFFFAOYSA-N 458.153 7.422 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(Br)cc1F 14272898 ZKQBKUJZWHLPKC-XBXARRHUSA-N 455.110 6.807 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1cccc(C)c1OC 14275554 YXJHZMWHPPGIES-UHFFFAOYSA-N 489.597 6.071 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1Cl 14412934 LKAQXFINTYOKKR-UHFFFAOYSA-N 479.385 5.499 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 15267177 JJNVCUKNGBZSAU-UHFFFAOYSA-N 464.934 5.047 0 40 JKAB COc1ccc(-c2nc(C)c(C(=O)Nc3ccnn3Cc3ccc(Cl)cc3)s2)cc1OC 15641706 GYAKKCCGBDUGNI-UHFFFAOYSA-N 468.966 5.286 0 40 JKAB COc1ccc(C(=O)c2oc3cc(NC(=O)c4ccccc4Br)ccc3c2C)cc1OC 15729428 LVPIHWAVZUADQH-UHFFFAOYSA-N 494.341 6.004 0 40 JKAB biogenic CC(=O)Nc1ccc(Nc2cc(-c3ccc(C)cc3)nc(SCc3ccc(C)cc3)n2)cc1 15859176 CQZWKEXZTVXTGI-UHFFFAOYSA-N 454.599 6.755 0 40 JKAB Cc1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)cc1S(=O)(=O)Nc1ccc(F)cc1 16044981 DIGKMTVGYFZGDW-INIZCTEOSA-N 491.588 5.793 0 40 JKAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O 16358088 DVJHYFHEPULCLF-HHHXNRCGSA-N 470.598 5.054 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(Br)cc2)oc1NCc1cccnc1 16742525 JTHQGEFGUAALIA-UHFFFAOYSA-N 466.272 5.003 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nccn2nc(-c3cccc4ccccc34)cc12 16841166 DULAFWSYBWFYCV-UHFFFAOYSA-N 454.555 5.597 0 40 JKAB CCN(CC)CCN(C)C[C@H](c1ccccc1)N(C)C(=O)C(c1ccccc1)c1ccccc1 19361561 RHCISBUYYSVZOY-MUUNZHRXSA-N 457.662 5.292 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N[C@H]1CCCc2ccccc21 19933360 ICWZNSSSDPGMBM-QFIPXVFZSA-N 489.424 5.383 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](CC(C)C)c3ccccc3)ccc2Cl)cc1 20105554 CYNKAJVODWDWLY-HSZRJFAPSA-N 471.022 5.966 0 40 JKAB Cc1c(Br)c(N)c(Br)c2nc(-c3cc(C(F)(F)F)ccc3Cl)oc12 20343584 HXHFIAGCCRNUAV-UHFFFAOYSA-N 484.497 6.583 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 20462659 HFJXPBILALWGTN-NRFANRHFSA-N 458.967 5.245 0 40 JKAB O=C(c1cc(-c2cccc(Br)c2)nc2ccccc12)N1CCN(Cc2ccccc2)CC1 20522541 DQRIIYAXFOYPQR-UHFFFAOYSA-N 486.413 5.622 0 40 JKAB O=C1C[C@H](c2ccc(Cl)cc2)Cc2nc3nc(SCc4ccccc4Cl)nn3cc21 20632538 OLZDWZIYJZNPQW-OAHLLOKOSA-N 455.370 5.636 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cccc(Br)c2)n2c1nc1ccccc12 20675782 PNZFXMJQQPPIGR-RTWAWAEBSA-N 484.394 5.104 0 40 JKAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 20767189 ALZMTHVYIMYNAZ-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB COc1cc([C@H](c2c(C)[nH]c3ccccc23)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC 21670493 RWQJIRWUKNZWHK-GDLZYMKVSA-N 485.628 5.409 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 22534858 UAMMZGQMSIDEML-HXUWFJFHSA-N 483.055 5.033 0 40 JKAB Cc1cc(C)cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)c(Cl)c2)c1 22704083 QDDQMOMJPYXUOU-UHFFFAOYSA-N 468.428 6.185 0 40 JKAB COc1ccccc1[C@](O)(c1ccc(OCCC(C)C)cc1)[C@@H](CN1CCOCC1)c1ccccc1 27242705 BELXYVCEEJINES-IGYGKHONSA-N 489.656 5.472 0 40 JKAB Cc1cccc2cc(/C=C3/N=C(c4ccc(Cl)cc4)OC3=O)c(Sc3ccccc3)nc12 27572870 PRLHNIQTMSXSKP-PXLXIMEGSA-N 456.954 6.692 0 40 JKAB CCCCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 27745958 XISYNRBBVCMIBV-FQEVSTJZSA-N 484.445 5.392 0 40 JKAB CCN(C(=O)COc1ccc(Br)cc1)[C@H](c1ccc(C)cc1)c1c[nH]c2ccccc12 27993148 FJVAKVUXLXFQHT-AREMUKBSSA-N 477.402 6.256 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3Cl)o2)cc1 28224851 QIGHPVQUPDZUPX-UHFFFAOYSA-N 496.972 5.874 0 40 JKAB COc1cccc(N2CCN(C(=O)c3cc4c(C)nn(Cc5ccccc5Cl)c4s3)CC2)c1 31357939 BRNAQLXWAGLEBU-UHFFFAOYSA-N 481.021 5.079 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2cccc(C)c2)c(OC)c1 33725447 CKMVJOHIKLTTFE-HSZRJFAPSA-N 450.560 5.350 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1cccc(Br)c1 33941947 RKAOCGLSPHTXPF-UHFFFAOYSA-N 477.387 5.699 0 40 JKAB CC(=O)c1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)SC2=S)c1 35039812 HLQVCDBWNIHJIT-NDENLUEZSA-N 484.396 6.318 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]23C)C1(C)C 37246027 RIXNFYQZWDGQAE-MMIIQLFPSA-N 498.748 7.804 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccccc1 38755112 HBQYJKKAYJRIGW-VEEOACQBSA-N 492.644 6.289 0 40 JKAB O=C(c1ccccc1OC(F)F)N1CCC(c2nc3cc(C(F)(F)F)ccc3s2)CC1 40113262 YORARGPQFZLIGN-UHFFFAOYSA-N 456.436 5.936 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)COc4c(C)cc(Cl)cc4Cl)ccc3o2)c1 40717319 JBTOYJCZFMVABZ-UHFFFAOYSA-N 457.313 6.136 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 44849948 MFILTLXKGQQELE-NRFANRHFSA-N 462.930 5.076 0 40 JKAB Cc1ccc(C2=C(Cl)/C(=C\CN3CCCCC3)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1 57063755 XQSOUHWKXMZLIJ-YNMQQHPQSA-N 474.019 7.678 0 40 JKAB COc1ccc(Br)cc1CN(C)Cc1csc(CC(=O)Nc2ccccc2C)n1 62288003 NODUXAOVQIMZEU-UHFFFAOYSA-N 474.424 5.036 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985574 YOOJMIRPOGFJMC-DEOSSOPVSA-N 499.032 5.541 0 40 JKAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NC(C)(C)c1noc(C(C)(C)C)n1 65403982 DRDBIYMGGBYPHF-UHFFFAOYSA-N 452.502 5.483 0 40 JKAB CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@@H]2C1 70692103 BNSKYFUGMLMCLM-ZFGLFDIBSA-N 486.737 7.145 0 40 JKAB biogenic CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCN2C(=O)OCc2ccccc2)cn1 72215107 WLYSYNQHLRVSOP-KNQAVFIVSA-N 453.583 6.095 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)N=C1c1ccccc1 96399256 ZHXXAYLRVQRLRU-UHFFFAOYSA-N 474.552 6.074 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@H](C4)[C@@H]32)cc1 101113228 DPGGBJAWSFEQMS-REVOJSDQSA-N 494.638 5.115 0 40 JKAB Cc1ccccc1Cn1nc(C)c(NC(=O)CC23C[C@H]4C[C@H](C2)CC(c2c(C)noc2C)(C4)C3)c1C 102639072 AXDYNTOLFOZDRY-YTRHQRTHSA-N 486.660 6.328 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c(Cl)c1 103208792 QRNUBMJUIAMVSE-KILAXVPQSA-N 468.819 5.563 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1Br 107908685 ZVDQRBLLFIPXRN-UHFFFAOYSA-N 474.232 6.406 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(NC(=O)c4ccccc4)cc3)o2)cc1C 107957176 INSVDLJOIZQVJJ-UHFFFAOYSA-N 469.566 5.943 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1 214626050 ZWZLAUVVZSWQOS-ZVHZXABRSA-N 479.985 6.473 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 222587922 JIEUXAVLLCCORK-JOCHJYFZSA-N 465.421 5.484 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 222656114 SVSVCQFJKDWEPY-FQEVSTJZSA-N 451.394 5.013 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 222741686 QLTBRWJKVDIVMC-HSZRJFAPSA-N 473.375 5.061 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222783647 YOCRQCKQMMQIND-LJAQVGFWSA-N 488.647 5.733 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 223011819 HSCOESCDOVKPTI-CQSZACIVSA-N 471.812 5.358 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 223031154 CWXILLWVGTVLST-IRXDYDNUSA-N 467.462 5.808 0 40 JKAB O=C(NCCC1=CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223061880 RXSJBZJSFVMTQA-PMERELPUSA-N 480.652 5.876 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 223077574 QPAWPVMXVSMUGN-QZTJIDSGSA-N 481.489 6.198 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 223134529 GPFOVZOVBBTILX-JOCHJYFZSA-N 468.638 5.059 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1 223144921 VSOAORDWIUQZBF-ROUUACIJSA-N 477.468 5.014 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 223229857 AZAWBSRTGRCWTK-HXUWFJFHSA-N 489.056 5.404 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 223296135 ZEJQGKXHKVGWNR-VWLOTQADSA-N 480.630 5.083 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1C(C)C 223310730 JWAGUVGEWZMVHY-OAQYLSRUSA-N 474.667 5.167 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 223329330 XQICSYMPPDJDMU-AWEZNQCLSA-N 473.803 5.662 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 223332591 MOJBMYCWRCYSEM-QGZVFWFLSA-N 467.462 5.809 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 223358359 PUKSIXOMJALUDT-UFHPHHKVSA-N 456.630 5.401 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 223479554 ARNQAKVGFVYUMP-JOCHJYFZSA-N 479.448 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 223696810 JBHLZUSAQZIXQF-NEKDWFFYSA-N 474.620 5.540 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 223707556 XIYQMGFODRIJPZ-IBVKSMDESA-N 481.011 5.576 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 223710185 WQPBTXVBSXGGKZ-RXFWQSSRSA-N 497.010 5.413 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1 223727229 OOOYFFFPUUHADM-HXUWFJFHSA-N 492.707 5.335 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F 223764285 BZXDFJDWCBXVRW-FNZWTVRRSA-N 464.556 5.062 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 223902541 ICGMXXCSFWELOY-HNNXBMFYSA-N 483.823 5.502 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccc(C)cc1 223935179 BBMBPCXVUATDTR-GOSISDBHSA-N 477.468 5.183 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 224006455 RFOOPQXOAZTCLJ-SFHVURJKSA-N 461.433 5.629 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 224183940 BEVRZHFNJIXNSE-RUZDIDTESA-N 471.041 5.674 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 224190767 FTKIWJOGTVTYJZ-HHHXNRCGSA-N 477.048 5.666 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(C)cc1 224245364 DWESEJDUNXPCJW-AREMUKBSSA-N 495.088 5.907 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224283614 ICYQHDGQSJWXBG-OAQYLSRUSA-N 497.850 5.892 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 224298164 WARGIIRCZSHXEP-UHFFFAOYSA-N 496.698 5.241 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 224320894 KFMZJISWGZFGPJ-RUZDIDTESA-N 481.011 5.576 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224336587 MLBDZFMNDGDEOR-LJQANCHMSA-N 491.503 6.413 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1CSc1ccc(C)cc1 224341080 AGMIMKODPPKSBC-UHFFFAOYSA-N 481.061 6.220 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1C 224373230 QJXOWARYJLCJLL-SFHVURJKSA-N 465.421 5.179 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224412139 KEADTHYQKNNCRY-RPBOFIJWSA-N 459.546 6.057 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC2CCCC2)cc1 224440152 UUBFFGCBRUIZNZ-XMMPIXPASA-N 491.459 5.801 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)c1 224543636 VKKXAXCTHHDJAJ-PKTZIBPZSA-N 461.978 5.106 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224643787 VNLOKTUFQRBQOX-FQEVSTJZSA-N 473.082 5.666 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)c(OC)c1 224797873 UDTYZCTYZNJGOS-DHIUTWEWSA-N 491.642 5.140 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 224836910 YIHNHBIWRWMGPL-XMMPIXPASA-N 493.475 6.075 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4ccccc4F)CC3)o2)cc1 224921625 DHPVUKYFGIHGLH-UHFFFAOYSA-N 471.532 5.509 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224923546 IOQCXIJGUMCRGU-LJQANCHMSA-N 491.459 5.855 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3)c2)cc1 224976208 NOUNVCOXIHGDCI-UHFFFAOYSA-N 463.603 5.063 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(C)cc3I)ccc21 225023030 DZWAHNTVLHIRQY-UHFFFAOYSA-N 454.311 5.980 0 40 JKAB Fc1cc(Br)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)o1 225028562 QQDKYTGNUVXVCT-VXKWHMMOSA-N 486.410 6.158 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1)c1ccc(OC)c(C)c1 225128296 LTDDTVLXHHYKDS-QHCPKHFHSA-N 466.603 5.302 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1C 225155607 RHXLNLWRRIYSFZ-FTJBHMTQSA-N 475.662 5.915 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225158183 WXCVQSXVFFXVEJ-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 225299397 OVTLCKOADKPZMW-DEOSSOPVSA-N 491.459 5.937 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 225340153 VBEADYFPPKZEJC-MUUNZHRXSA-N 472.629 5.239 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 225353189 OMMARDYVNBMGLD-JOCHJYFZSA-N 465.421 5.323 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225353809 CGQIJBNAXOLSJC-RUZDIDTESA-N 487.109 5.872 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCSc1ccc(Cl)cc1 225494194 SSLWITLXFQMARL-HNNXBMFYSA-N 483.859 5.138 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 225506575 RWXQGYRECWLVCD-NDEPHWFRSA-N 490.619 5.378 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 225553337 NQIZKWNZJCSXID-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)c1 225625015 WSVIPDWVBDDFDM-JWQCQUIFSA-N 461.635 5.082 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3cc(F)ccc3C)C2)ccc1Cl 257232069 GJHSVYOCFUABBM-HHHXNRCGSA-N 489.031 5.006 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CCCc4ccccc4)CC(=O)O)ccc3O2)cc1 257299679 RRBGCCMAJICWOM-JGCGQSQUSA-N 499.651 5.835 0 40 JKAB CSc1nc(N2CCCC2)c2cc(C(=O)Nc3ccc(Br)cc3F)sc2n1 408635412 ATBSYLTVXDDVEH-UHFFFAOYSA-N 467.389 5.167 0 40 JKAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)c1 408636302 NTIMHRNHKSYGQZ-UHFFFAOYSA-N 497.425 5.534 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408637095 XNFYRZVHZDFLKF-UHFFFAOYSA-N 480.951 6.660 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3c(C)cccc3C)cc2)cc1 408666640 OIDPXZKUJGMSFA-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408681912 VYAKZVBAYWQRTJ-XMMPIXPASA-N 490.581 5.445 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cccc(NC(=O)c4ccccc4)c3)c3cccc(C)c3n2)cc1 408685390 QOFFUANAOUPOAW-UHFFFAOYSA-N 471.560 7.023 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(NC(=O)c5ccc(C)cc5)cc4)c3)C(=O)[C@@H]2C1 408689686 ZCIURHKEASONAN-CLJLJLNGSA-N 493.563 5.345 0 40 JKAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408694122 BXXRKEAVVRVHBY-OAQYLSRUSA-N 489.391 5.046 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc4ccccc4c3)nn2-c2ccc(Cl)c(Cl)c2)c1 408696626 CQXYQLMFZASSKN-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cc(Cl)ccc3C)nn2-c2cccc(Cl)c2C)cc1 408700178 ZGCDOPBORZPTFN-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CC(=O)Nc1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408704711 RSMBHPKKQPGIBQ-VWLOTQADSA-N 479.989 5.325 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 408719916 HNJICQHIVMVAER-MPCVTRCCSA-N 491.587 5.801 0 40 JKAB C[C@@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408927675 ZHMNWUKOUKSDLU-GOSISDBHSA-N 462.596 5.760 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2C)c2cccc(C)c2C)cc1 409029209 ZSRJNVJAPIWUIS-UHFFFAOYSA-N 496.698 5.165 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C1=O 409058056 SCNPVKSCPWFYRN-NVMNQCDNSA-N 456.778 6.671 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccccc1 409060921 XBDJURRCLXVNQH-HMAPJEAMSA-N 451.931 6.169 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)Cc2ccccc2Cl)cc1 409063273 JUDVLKYPJONQRN-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(Cl)cc1 409068133 FTXHCLVRJRKGMC-RGVLZGJSSA-N 469.324 5.678 0 40 JKAB CCCc1sc2nc(SCC(=O)NCc3ccccc3)n(-c3ccc(F)cc3)c(=O)c2c1C 409118128 SNWJCBUKGKGUCE-UHFFFAOYSA-N 481.618 5.256 0 40 JKAB CCc1sc2nc(SCc3ccc(Cl)cc3Cl)n(-c3ccc(C)cc3)c(=O)c2c1C 409121862 YNGCKCSGFMUASP-UHFFFAOYSA-N 475.466 7.226 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1CCCc1ccccc1 409126606 LOAPMFRPINLZNS-VFCFBJKWSA-N 479.601 7.088 0 40 JKAB O=C(COC(=O)c1cccc(Cl)c1)Nc1nc(-c2ccc(Br)cc2)cs1 409214236 RQRPVSXFHOIGQM-UHFFFAOYSA-N 451.729 5.022 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1 409322454 XHXXFUYXAWSIRU-UHFFFAOYSA-N 489.062 5.915 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1cc3c(cc1Br)OCO3)[C@@H]1Cc3ccccc3[C@@H]21 409333001 ACHQTLFZXCDZFW-FRGLQRNOSA-N 464.315 5.347 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cc2cccc(OC)c2o1 409353344 JIEHLXFYGMGYFE-UHFFFAOYSA-N 477.373 5.757 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(CC)cc3)n2CC)c1 409365338 YMFFDIMFGYKOHL-GOSISDBHSA-N 496.633 5.298 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1C 409366466 SDHUOVLPAOZZMS-UHFFFAOYSA-N 470.683 5.597 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCSCc2ccc(Cl)cc2)cc1 409408450 CUDGOFZWFTWHHM-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCCOc1ccccc1F)CCOCCO2 643572611 JBJANFNNTSHQGJ-UHFFFAOYSA-N 477.576 5.322 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccccc1 644158 VNTVHJGUAIFLES-UHFFFAOYSA-N 483.568 5.216 0 40 JKAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)n1 870374 IDJCKBVWLMPQMT-UHFFFAOYSA-N 497.049 5.351 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)NC2CCCCC2)cc1 1224656 XNNPHJQODOANHV-UHFFFAOYSA-N 463.647 5.363 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2ccccc2Cl)c(C)c1 1246439 QQCACMZBZSFIPR-HSZRJFAPSA-N 496.007 5.627 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1F)N(Cc1ccccc1)C(=O)Cc1cccs1 1331559 WCHUBADEESQULN-MHZLTWQESA-N 472.585 5.516 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)c1cccs1 1333524 YYJMPTOSWMGOQY-QFIPXVFZSA-N 473.063 6.296 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)CN3CCN(c4ccccc4F)CC3)sc3c2CCCC3)cc1 1362110 HVKTXEXQQABMNA-UHFFFAOYSA-N 491.632 5.066 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)Nc3cccc(Cl)c3)cc12 1371674 XWZLYXIYZNJXCV-UHFFFAOYSA-N 463.940 6.172 0 40 JKAB CCCCN(CCCC)C[C@H](O)c1cc(Cc2ccccc2)nc2c(Cl)cc(Cl)cc12 1597011 UNCMEBVGTSPEPE-VWLOTQADSA-N 459.461 7.068 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(Sc3ccc(C)cc3)C2=O)cc1 1913103 WSZHUIBMOVKBAW-UHFFFAOYSA-N 486.593 5.778 0 40 JKAB CC(C)Oc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)cc1 1953634 OLIPWHNTVXWAHD-UHFFFAOYSA-N 489.959 5.157 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12)Nc1cccc2ccccc12 2074105 FQEOUJDIYMPRBQ-UHFFFAOYSA-N 455.970 6.834 0 40 JKAB CCCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 2088456 QMESXHGMVZZDDS-QWHCGFSZSA-N 479.728 5.489 0 40 JKAB Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)CN(c1ccc(Oc3ccccc3)cc1)CO2 2122380 XAFXTVHZGSECGS-UHFFFAOYSA-N 461.517 6.917 0 40 JKAB biogenic COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc4c(c3)OCO4)n2)cc1 2128472 ZBQQMNLETSILEK-UHFFFAOYSA-N 465.509 5.093 0 40 JKAB biogenic CCCCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 2240007 KNGILXZPUBZTGM-UHFFFAOYSA-N 462.575 5.662 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2sc3c(c2c1=O)CCCC3 2264041 QVPZGRHTQSOFBY-UHFFFAOYSA-N 468.431 5.394 0 40 JKAB CCCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC[C@@H]4C 2292235 CJEYVIZBGAJIDI-INIZCTEOSA-N 452.649 6.207 0 40 JKAB CCCCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21 2313757 OCRCTDFICYWJJK-UHFFFAOYSA-N 491.617 5.336 0 40 JKAB CCc1cc(-c2nc(N)nc(C(F)(F)F)c2-c2ccc(Br)cc2)c(O)cc1OC 2344866 BBYLHHBUOBJPQV-UHFFFAOYSA-N 468.273 5.451 0 40 JKAB Nn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Cl)cc1Cl 2379231 QJYFFLNGWMIUGV-UHFFFAOYSA-N 463.177 5.003 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccccc2F)cc1 2418764 SBAXXSKLCGAVFR-RUZDIDTESA-N 457.501 5.345 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(SC)cc2)cc1 2425846 QOMMBGJBLSMCJL-DEOSSOPVSA-N 457.551 5.311 0 40 JKAB O=C(COc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1)N1CCCCC1 2622845 YWLFWXJSGZDNRI-UHFFFAOYSA-N 455.510 5.644 0 40 JKAB CSc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccccc23)c1 2693310 MMGJKGSRNHIWAP-UHFFFAOYSA-N 481.990 5.229 0 40 JKAB Cc1ccc(N2C(=O)N(Cc3c(F)cccc3Cl)c3ccccc3S2(=O)=O)cc1Cl 2705785 HNGGIVIDZMOEOB-UHFFFAOYSA-N 465.333 5.776 0 40 JKAB FC(F)(F)[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2cc(-c3nc4c5ccccc5ncn4n3)nn21 2731444 HVCZNVWJFOGSFL-AEFFLSMTSA-N 469.858 5.455 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(I)cc1 3215722 HTLBGRSTEFXDCJ-UHFFFAOYSA-N 456.642 5.299 0 40 JKAB O=S(=O)(c1ccccc1)N(Cc1ccccc1)C[C@H](O)COc1ccc2oc3ccccc3c2c1 3238720 IUVQLOMKILLUAD-QFIPXVFZSA-N 487.577 5.217 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3255731 NFBRDSZZUBCECM-UHFFFAOYSA-N 453.420 5.673 0 40 JKAB CC(=O)c1ccc(-n2c(SCc3csc(-c4ccccc4)n3)nc3ccccc3c2=O)cc1 3262249 QAJPJXKGXFDJOH-UHFFFAOYSA-N 469.591 6.004 0 40 JKAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)Nc1cc(Cl)cc(Cl)c1 3288198 AWYTZHBATGGNRG-SNVBAGLBSA-N 468.431 5.300 0 40 JKAB CC[C@H]1CSc2n1cc(-c1cc(C)n(CCc3ccc(OC)cc3)c1C)[n+]2-c1ccccc1C 3289573 CBUXOHJBOFHJOK-DEOSSOPVSA-N 472.678 6.467 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3414413 OEHHFXRLPJLQFG-UHFFFAOYSA-N 484.577 5.269 0 40 JKAB Cc1cc(CNC(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc(C)c1O 3420557 HAYBKCBQEBVBNR-UHFFFAOYSA-N 471.026 5.445 0 40 JKAB O=C(c1ccccc1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccs1 3653794 GLXYZZLDPBJUFI-UHFFFAOYSA-N 467.549 5.105 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N1c2ccccc2Sc2ccccc21 3771892 QSTRKUQLIXSSGH-UHFFFAOYSA-N 495.551 7.084 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1cccc(-n2cccc2)c1 4124764 UMTHUFRMWKAXAD-MHZLTWQESA-N 491.374 5.792 0 40 JKAB CCCC[C@H](CC)CC[C@@H](CC(C)C)NC(=S)N[C@H](CC[C@@H](CC)CCCC)CC(C)C 4691822 SMPNDAVDFRAELB-LAJGZZDBSA-N 468.880 9.273 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C)n1-c1ccccc1 6280770 HGXOITWEDREDPP-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB Cc1cccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c12 6443975 QIFLLUZSTQKVRD-MUUNZHRXSA-N 496.659 5.372 0 40 JKAB CC(C)c1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2nc(-c3ccc(F)cc3)cs2)cc1 8405133 URGNENNLJPSKAC-AREMUKBSSA-N 459.565 7.567 0 40 JKAB O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 8748932 RPFAOBCLYKDLTR-UHFFFAOYSA-N 456.575 5.074 0 40 JKAB O[C@@H](c1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Oc1ccc(Cl)cc1Cl 8762796 NQQCJZBZNFNXRN-SFHVURJKSA-N 483.100 7.588 0 40 JKAB CCc1sc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1Br 8781144 JFWBNBDOTDWDNJ-UHFFFAOYSA-N 481.452 5.305 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1 8832504 RFFCYXWDEYVXCC-UHFFFAOYSA-N 472.372 5.564 0 40 JKAB CC[C@H](C)COC(=O)c1c(N)n(-c2ccc3c(c2)c2ccccc2n3CC)c2nc3ccccc3nc12 8871034 XIMXQOJWPMUGOF-SFHVURJKSA-N 491.595 6.487 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)COc1c(Cl)c(C)c(Cl)c(C)c1Cl 8900242 NMUBFCWDHMXZEZ-UHFFFAOYSA-N 489.790 6.323 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCc2nnc(NC(=O)Nc3cccc(Cl)c3)s2)cc1 8914829 CUALUJNWHHUVCT-UHFFFAOYSA-N 479.005 6.740 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1c1ccc(Cl)cc1 8989939 YHQFTIRMDKBZMC-ZDLGFXPLSA-N 450.730 7.148 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCC(c3ccccc3)CC2)cc1 9069935 WZRWOUXAZFCPJO-HTHCSZCSSA-N 487.441 7.355 0 40 JKAB Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc2c1 9151934 XOAMMOVGHOZZSZ-UHFFFAOYSA-N 452.443 5.336 0 40 JKAB CCC(=O)N(CC[C@]1(c2ccccc2OC)CCO[C@H](C(C)C)C1)Cc1ccc2c(c1)OCO2 9236623 OOAZQSPTORZMJI-XCZPVHLTSA-N 467.606 5.326 0 40 JKAB biogenic Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]5[C@]6(C)CCC[C@@](C)(C(=O)O)[C@@H]6CC[C@]5(C=C4C(C)C)[C@@H]3C2=O)cc1 9302042 YAHGOSRWKWIBRM-KLIFUALLSA-N 489.656 6.010 0 40 JKAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCc3nc4ccccc4s3)nc2c1 9398341 NETUAEDELDKPID-UHFFFAOYSA-N 459.552 5.074 0 40 JKAB Cc1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)c1C 9435591 YHVTWNAUWIGCGC-CTNGQTDRSA-N 498.509 5.559 0 40 JKAB Cc1c(Cl)ccc2c(C(=O)OCC(=O)c3ccccc3)cc(-c3ccc(Cl)cc3)nc12 9500207 OOOWBOYXKHINFC-UHFFFAOYSA-N 450.321 6.557 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccccc2OCc2ccc(Cl)cc2)CC1 9515377 QVRREGWFFMOAMY-UHFFFAOYSA-N 492.959 5.139 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1oc2ccccc2c1NC(=O)c1c(F)cccc1F 9518365 QJXNYMYWTMKBFQ-UHFFFAOYSA-N 476.357 6.114 0 40 JKAB Cn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 9532623 CRFDBXXZHCWKGR-UHFFFAOYSA-N 462.189 5.827 0 40 JKAB O=c1c2ccc(-c3nnc(SCCCOc4ccc(Cl)cc4)o3)cc2nc2n1CCCCC2 9588809 AOKQIMCNKPHORA-UHFFFAOYSA-N 482.993 5.388 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 9602448 KJAFEXJRFDRSQN-APWZRJJASA-N 464.566 5.416 0 40 JKAB c1ccc(N(c2ccccc2)c2nc(N3CCCCCC3)nc(-n3nnc4ccccc43)n2)cc1 9680386 BMRFPPJFRYBYFU-UHFFFAOYSA-N 462.561 5.456 0 40 JKAB Cc1ccc([C@@H](NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)C(=O)Nc2ccc(C(C)C)cc2)cc1 9720379 DGZDCGIFZVQEMI-DNQXCXABSA-N 479.621 5.314 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(F)(F)F)cc3)C2=O)cc1Cl 9851523 ZMHAJTVFCKFECO-PXNMLYILSA-N 454.857 5.342 0 40 JKAB CCc1ccc([C@H](NC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)c2cccc(F)c2)cc1 9883383 QSJWQJHGZBECEN-RPBOFIJWSA-N 499.051 5.799 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2N2CCCC2)n1-c1ccccc1 9909648 RVHJQNZDZGEPPP-UHFFFAOYSA-N 485.613 5.274 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1)c1cccc(Cl)c1 10335993 KNXBMZGXQKAULU-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB CC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccc(C)cc1 11014480 ZXOHDKRMZDDINB-JGCGQSQUSA-N 471.962 5.364 0 40 JKAB CC(C)c1ccc(CN(Cc2ccco2)C(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 12062670 FXWMBRXZWYPPKM-UHFFFAOYSA-N 460.577 7.461 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)Cc2cccs2)c1 12476419 ZMFRMKWROKFJKL-MUUNZHRXSA-N 490.669 5.561 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1Cc1ccccc1 12494088 XWGFNNSODYBCKF-UHFFFAOYSA-N 498.530 5.752 0 40 JKAB COc1ccc(NC(=O)c2ccc(N[C@H](C)C(=O)Nc3cc(Cl)ccc3OC)cc2)cc1 12554847 AOLYUVNZFDBBGO-OAHLLOKOSA-N 453.926 5.049 0 40 JKAB O=C(COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)Nc1ccc(Br)cc1 12619143 CSGKFNHRYVMBNW-FLCJAFJVSA-N 468.391 5.469 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)COc1ccc(Cl)c(C)c1)CC2 13042210 MXLSCAMIVBGWBT-XMMPIXPASA-N 457.979 5.280 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 13496633 MVWYTRWSRAJPKE-MUUNZHRXSA-N 484.621 5.780 0 40 JKAB CCc1ccc2nc(Cl)c(CN(Cc3ccc(OC)c(OC)c3)C(=O)c3ccccc3)cc2c1 13561978 JDWDURUKUYRGAT-UHFFFAOYSA-N 474.988 6.310 0 40 JKAB CC1(C)C[C@]2(CCO1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(Cl)cc3Cl)=NN12 13596851 YRBZIXDRBPZTTP-KNQAVFIVSA-N 496.232 6.585 0 40 JKAB CCN(c1ccc2sc(C(=O)N[C@@H](C)c3ccccc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609901 YDAOMLLGNUVVNH-IBGZPJMESA-N 478.639 5.916 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 13628682 WFDNQVPMWUFHTL-UHFFFAOYSA-N 461.587 5.372 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)c2)cc1 13677778 XAUYGHMDGDTUQW-UHFFFAOYSA-N 491.613 5.064 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)N1c2ccccc2Sc2ccccc21 13717149 PJZOKGAQMYELFI-UHFFFAOYSA-N 461.439 7.239 0 40 JKAB COc1ccccc1C(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 13940652 YZVVFZLSADECLG-LSIKFTJLSA-N 491.418 7.439 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)ccc1NC(=O)c1cccs1 14272998 OPZDQUVGTXQAPL-UHFFFAOYSA-N 452.919 6.175 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)c3)nc2c1 14278080 BERBALFRHMIGGD-ACCUITESSA-N 482.967 7.985 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1C 15911208 PHWIGOHANGFCAR-UHFFFAOYSA-N 474.630 6.397 0 40 JKAB CC[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc(Br)c(O)c(Br)c2)N3)C1 15945417 NQZWQEZWWZMJIX-BCTVWOGZSA-N 486.229 5.923 0 40 JKAB CCOc1cc(CNCCc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1 16688442 OJXSIAXKBBOAPH-UHFFFAOYSA-N 492.816 6.552 0 40 JKAB Cc1ccccc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)N[C@@H](C)CCc3ccccc3)nc21 17143735 WEQJAVXVYDXHSZ-INIZCTEOSA-N 496.683 5.043 0 40 JKAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1 19867728 PRYFKRUHIUAWAO-UHFFFAOYSA-N 475.825 5.136 0 40 JKAB CCOc1ccc([C@@H](c2cc(CC)sc2NC(=O)c2ccccc2)N2CCN(C)CC2)cc1 19880674 NDNGBYUFUUEBQM-VWLOTQADSA-N 463.647 5.298 0 40 JKAB O=C(N[C@H](N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl)c1ccc(F)cc1 19902316 QMBKLVJFQQMUJL-JOCHJYFZSA-N 465.783 5.954 0 40 JKAB O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1sc2cc(Cl)ccc2c1Cl 20139585 WOLPUCZTOFRMOY-UHFFFAOYSA-N 452.746 6.866 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)N[C@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1 20169082 XVGMLVUQPFBBEY-OAQYLSRUSA-N 476.920 5.478 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)cc2)S(C)(=O)=O)cc1 20481929 PZKVFKMBBNZQII-LJAQVGFWSA-N 498.648 5.789 0 40 JKAB CCOc1ccccc1NC(=O)N1CCC2(CC1)N=C(SCc1ccccc1)C(c1ccccc1)=N2 20578358 LHVYBXKCRLHKAD-UHFFFAOYSA-N 498.652 6.244 0 40 JKAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)N3c4ccnn4[C@H](C(F)(F)F)C[C@@H]3C3CC3)c12 20606264 WAKCUCUTYSHDCI-AEFFLSMTSA-N 486.523 5.134 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)c3)oc2cc1C 21578921 LVMVLSWDXCVMQX-UHFFFAOYSA-N 471.626 6.844 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1 22706290 NBLIPMLBIMGSAA-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 22707413 KQFNFDAGRCZKOE-INIZCTEOSA-N 471.384 6.777 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc(-c2nc3ccccc3s2)c1O 22746164 KAYIMOQPVBZZBM-UHFFFAOYSA-N 488.421 6.411 0 40 JKAB O=C(CSc1nc(SCc2ccccc2)nc2sc3c(c12)CCCC3)Nc1ccccc1 24545993 YUQPMUYHLNXWJU-UHFFFAOYSA-N 477.680 6.593 0 40 JKAB COc1ccccc1Nc1nc(-c2ccccc2)c(CC(=O)Nc2ccc(Cn3cncn3)cc2)s1 24633988 ZRZVSYWNUYHSTE-UHFFFAOYSA-N 496.596 5.383 0 40 JKAB COc1ccc(CN(C(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)c2ccccn2)cc1OC 27664330 RQGAQHKAXWGYPA-GOSISDBHSA-N 454.954 5.370 0 40 JKAB CSc1ncc(Br)c(C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)n1 27742680 BWHOBFKXFZQYIH-UHFFFAOYSA-N 486.322 5.330 0 40 JKAB Clc1ccc(-c2nn(-c3ccccc3)cc2C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)cc1 27750650 KQFUISFXAZOKFP-LJAQVGFWSA-N 474.995 7.548 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209200 PHUQXLYWTIRHHH-GOSISDBHSA-N 496.629 5.617 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3cc(C)ccc3C)cc2Cl)cc1 30757094 PTTNBWSVRAKUAJ-SFHVURJKSA-N 456.995 5.557 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cc(Cl)ccc1Cl 32114784 VKDMERJVUMFJBD-UHFFFAOYSA-N 453.659 6.986 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)Cn1c([C@@H](C)NC(=O)c2ccc(C)cc2)nc2ccccc21 32957741 YJBNDOQYPNSMDE-GOSISDBHSA-N 490.991 5.445 0 40 JKAB FC(F)(F)c1cccc(-c2noc(CSc3ccc(-c4ccc(Br)cc4)nn3)n2)c1 33022040 IQEXROWJMACIGU-UHFFFAOYSA-N 493.308 6.267 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4c(Cl)cccc4Cl)o3)SC2=S)cc1 35041521 SAPKXUUFWSLMDZ-UNOMPAQXSA-N 460.407 7.222 0 40 JKAB Cc1cccc(C(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3n2Cc2ccccc2F)c1 35167756 LTHDGDBVXHBYBW-HHHXNRCGSA-N 463.556 6.246 0 40 JKAB CN(C)c1ccc([C@@H]2[C@H](c3ccccc3)N[C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 35188541 IUYBJZJUPWWGKT-GVBYMILNSA-N 492.666 7.889 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)N2C=Cc4ccccc4[C@@H]32)cc1 35190939 ARQAOKHKESWEHY-NDBXHCKUSA-N 468.940 5.047 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 35241065 ZFQAOMAQGURLNJ-JJHGTGHCSA-N 480.004 6.716 0 40 JKAB Clc1ccc2c(c1)[C@@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@@H](c1cccc(Br)c1)O2 35843132 NTYHTBSDAITULR-WMZHIEFXSA-N 483.749 6.074 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1)c1ccccc1 39766051 JYHBACHUXWXQDL-FQEVSTJZSA-N 476.020 5.682 0 40 JKAB O=C(NC1CCN(CC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1)c1ccccc1F 57681250 JSQCKZXLNRHKDY-UHFFFAOYSA-N 496.007 5.503 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)c1 58180456 GINWQTCXETXIBB-LJQANCHMSA-N 457.534 5.213 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc(C)c1I 59294501 ZEVDKTPZIBOKHI-UHFFFAOYSA-N 486.136 6.727 0 40 JKAB O=C(Nc1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1)C1CCCCC1 59461292 JUGYEUINUTVTMD-UHFFFAOYSA-N 451.444 7.414 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(C)c1C 67217174 LCLAKTAFLKTHLK-UHFFFAOYSA-N 465.600 5.194 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)c(Cl)c1 67689905 JVIQEHYFVQTHLR-UHFFFAOYSA-N 473.982 5.338 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3cc(Cl)ccc3C)nc3ccsc3c2=O)c1 67689939 CFIHYJZQIXICSG-UHFFFAOYSA-N 486.018 5.208 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@@H]1CCCCN1C(=O)OCc1ccccc1)C1CCCC1 72215652 QNRPXHDWPXUCLF-DEOSSOPVSA-N 479.621 6.630 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(C)c1 72328270 HBEAURBLSIMABI-UHFFFAOYSA-N 486.018 5.457 0 40 JKAB CCc1nnc(-c2cccc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccs3)c2)o1 83834321 MWAJWJVRPNCPPA-BUHFOSPRSA-N 467.554 5.865 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2ccc(Br)cc2F)S1 96117177 CISDJWDCWFQQOV-BLLLJJGKSA-N 454.365 5.094 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(O)=C2[C@H]1c1ccccc1F 100425383 JGFDXCSKDDZJGE-JPQMRUPTSA-N 496.626 8.265 0 40 JKAB CC(C)(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@@]3(C)c2ccc(Cl)cc2)cc1 102112718 BVZKSNZXXRGMSY-HHHXNRCGSA-N 456.977 6.070 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3)C2=O)cc1Cl 102702894 ONSLCKWIYPZTSG-FDFHNCONSA-N 453.325 5.353 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cccc(OC)c1OC 102727837 BQSYCCXSWDJDHJ-MHZLTWQESA-N 476.617 7.077 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)c3ccccc3)[C@@H](c3ccc4c(c3)OCO4)C2=C(O)C1 103869839 KRISETOMKNHMAU-MHZLTWQESA-N 466.537 6.522 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(Br)c2)cc1C 108272175 WZOBOXDPINSHNB-UHFFFAOYSA-N 467.407 6.312 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc(I)c1OCC 108982194 WFEVIFFMLHDOEG-UHFFFAOYSA-N 480.129 5.648 0 40 JKAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]23)ccc1OCc1ccccc1 169706878 WMYNNKDBHMSULI-BJTLBUAJSA-N 451.613 5.676 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)c1OC 214256563 ZTLMQBAKTGGBBH-LICLKQGHSA-N 466.328 5.232 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 222502199 LYWICCOODBWEMZ-MBSDFSHPSA-N 477.070 5.304 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 222739654 JWSWLXRKTUOJSI-VWLOTQADSA-N 497.010 5.270 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 222827568 WFENXAOLGWMDKK-HNNXBMFYSA-N 485.452 5.698 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 223815155 XGEMEDLPNOKMFP-MRXNPFEDSA-N 497.463 5.842 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223909383 FRUUMHPTEQCJAH-DNQXCXABSA-N 475.021 5.164 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 223940379 JKSPESYKKPWAAQ-OAHLLOKOSA-N 483.823 5.502 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC(C)(C)CC(C)(C)C)ccc2Cl)c1 223967116 FQSNUHNZEFSGAC-UHFFFAOYSA-N 451.032 5.702 0 40 JKAB COc1cc(NC(=O)c2ccc(OC)c(COc3ccc(C(C)(C)C)cc3)c2)c(OC)cc1Cl 224187672 JEIAWRRGMZAIKU-UHFFFAOYSA-N 483.992 6.495 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224452131 MCBFBYKGSXQFJK-RPWUZVMVSA-N 473.529 5.444 0 40 JKAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc2c(c1)oc1ccccc12 224561118 JURSOJUPPVJTHJ-UHFFFAOYSA-N 482.561 5.963 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1CSc1ccccc1 224657463 XZFYPEKXRJJELA-UHFFFAOYSA-N 481.570 5.434 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224866363 AUUIASAQXUBYFO-MHZLTWQESA-N 488.603 5.212 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N[C@H](C)CCc3ccccc3)o2)c(OC)c1 224938314 YEJAUMYYLQFZMW-LJQANCHMSA-N 456.542 5.777 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 224940362 KNHAFGBOUDWHLL-MUUNZHRXSA-N 471.626 5.703 0 40 JKAB COc1ccc(CN(C(=O)CCSc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224956963 JFROOUDJNRFOKW-NRFANRHFSA-N 468.663 5.352 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1Cl 224968312 JQBJJIWXVLSCEB-GOTSBHOMSA-N 496.423 5.760 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 225331168 PWXSNLALCVRZTA-AREMUKBSSA-N 494.657 5.392 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 225335839 JEPWLAMAZDNRJX-MSOLQXFVSA-N 465.421 5.321 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Cl)s2)N1c1ccc(OC2CCCC2)cc1 225361401 ZXBOFQUXTWJBKU-VXKWHMMOSA-N 456.036 6.295 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225635915 WUMYRJXWGIWLSU-AREMUKBSSA-N 493.047 5.402 0 40 JKAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 225709043 GCCZLDVDZNKIES-UHFFFAOYSA-N 474.991 5.890 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1cccc(OCc2ccccc2Cl)c1 225776937 QCRYALHILXAEHT-UHFFFAOYSA-N 459.998 7.464 0 40 JKAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1 225852766 JNILWZPCHJXNSC-ONUIUJJFSA-N 470.500 5.085 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225938596 LVZUOJFYXWEVAC-STQMWFEESA-N 457.953 5.118 0 40 JKAB COc1ccc(-c2nc(N3CCc4ccccc4[C@H]3c3cccc(OC)c3)ncc2C(=O)O)cc1 257221759 DQKJPSOCMUAZTG-AREMUKBSSA-N 467.525 5.011 0 40 JKAB CC(C)CCC[C@]1(C)Oc2ccc(C(=O)Nc3cc(Cl)ccc3O)cc2[C@@H]2O[C@H](C)CC[C@H]21 257247897 JBBNTVQVYQNZKH-KHTCYPOJSA-N 472.025 7.132 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)cc1NCc1cccnc1 257324542 WPESUVLONWUZGC-JOCHJYFZSA-N 466.585 5.345 0 40 JKAB CCc1s/c(=N\C(=O)c2cc(OC)cc(OC)c2)n(CC)c1-c1ccc(Br)cc1 408561247 HHZPOMKHZRVFKE-GYHWCHFESA-N 475.408 5.320 0 40 JKAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1OCC 408585068 BTAMVDLRZCOGNT-UHFFFAOYSA-N 467.758 5.415 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(F)cc4F)o3)C2=O)cc1Cl 408603086 QAQXWWKYFUGQDO-KEBDBYFISA-N 488.899 5.862 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(Cl)cc3Cl)cc2Br)c1 408613652 ZHQDXVZOIKCWEP-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 408618063 CJAHCUPLYRRXLM-UHFFFAOYSA-N 494.657 5.001 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@H](C(=O)O[C@@H](C)C(=O)c4ccccc4)CC3=O)cc2)c1 408639811 ZVWNGTCFVBPDAR-JTHBVZDNSA-N 485.580 6.078 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)c1 408644620 HEVTZSYSUJBWBO-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408646646 TZNSGOWWWZNVSD-SFHVURJKSA-N 479.374 5.795 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C(=O)[C@H]2C1 408679318 GOEVHQWUTMFDRY-UPVQGACJSA-N 486.955 6.230 0 40 JKAB C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3Cl)C(=O)[C@@H]12 408688320 VZABFYRAAYUGHB-AUJRIZCKSA-N 477.775 5.401 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccccc5C)cc4)c3)C(=O)[C@H]2C1 408689369 YRCUMOVUXZAYEI-RPBOFIJWSA-N 466.537 5.885 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc(Cl)cc2Cl)nc1-c1cccc(Cl)c1 408693636 BHMJQAUWZFZNGG-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)OC)c(Cl)c4)o3)S2)cc1 408782740 IZYJSUJTPXBYEW-NIQJEMAJSA-N 468.962 5.549 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(OCCC(=O)O)cc2)C1=O 408819258 YUMQYFPJVXYNQO-ZUZVBVLKSA-N 465.595 5.594 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccc(Br)cc4)C3=O)cc2)cc1 408929758 NOYIQSVTKODTNO-OEAKJJBVSA-N 477.358 5.429 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)cc2)N[C@H]1c1cccc(Cl)c1Cl 408992559 UCRBBFRQPSHEHD-IBGZPJMESA-N 469.821 6.418 0 40 JKAB COc1c(Cl)cc(Br)cc1/C=C1\SC(=O)N(CCOc2ccc(C)cc2)C1=O 409034892 RHYHEMPZOCNEFX-YVLHZVERSA-N 482.783 5.535 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)o1 409157978 QUDCKYQXZDRDKO-RGVLZGJSSA-N 460.338 6.499 0 40 JKAB COc1ccc(-c2s/c(=N\C(=O)c3ccc(C(C)(C)C)cc3)n(C)c2-c2ccc(OC)cc2)cc1 409196758 XJKDLBHECOHFEO-HYOGKJQXSA-N 486.637 6.476 0 40 JKAB CC(C)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1 409202341 RTXGPXKZMLUSBQ-GIJQJNRQSA-N 493.810 5.901 0 40 JKAB O=C(Cn1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)Nc1ccc(F)cc1 409221506 REVDGZGNDDMZPT-LPYMAVHISA-N 488.906 5.170 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(Br)c2)C1=O 409243839 UYYVGFZQYMDZDR-LICLKQGHSA-N 494.183 5.012 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1OC 409357485 IJEGFZPACCPBTG-NXUSMQHESA-N 468.575 5.164 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1cc(Br)ccc1O 409410920 AKRQEZHHLNWATB-UHFFFAOYSA-N 475.412 5.287 0 40 JKAB CCCn1cc(C(=O)N2CCCCCCN(CC)C(=O)c3ccccc3OC[C@@H]2CC(C)C)cn1 643584072 KXIIFATVXSJZIH-DEOSSOPVSA-N 482.669 5.265 0 40 JKAB C[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@]45C[C@]35CC[C@@]12C 1077995398 JCGYBQRUVSZLCH-LNNRKKRDSA-N 458.727 6.543 0 40 JKAB biogenic Cc1cc(NC(=O)c2cc3nc(-c4ccc(Cl)c(Cl)c4)cc(C(F)(F)F)n3n2)no1 845344 INKIBUCLYQWGEK-UHFFFAOYSA-N 456.211 5.271 0 40 JKAB CSc1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 848584 FITYVAQBGCRYSG-UHFFFAOYSA-N 480.874 6.182 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccccc2)cc1 877690 MEYGEDHPRGJMDN-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB Cc1cc2cc(CN(Cc3cccs3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1C 884689 MHHHSYAWZRGHOE-IBGZPJMESA-N 461.656 5.844 0 40 JKAB Cc1cc(C)nc(SC2=C(Nc3ccc(Cl)cc3C)C(=O)N(Cc3ccccc3)C2=O)n1 959912 RPBLSZRNJUJGQE-UHFFFAOYSA-N 464.978 5.040 0 40 JKAB CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O 1309954 UWDKPANKDLVORB-MUUNZHRXSA-N 472.972 5.458 0 40 JKAB O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)Cc1cccs1)c1ccc2c(c1)CCC2 1333721 YZCUMDBRIMRTOO-VWLOTQADSA-N 464.656 5.674 0 40 JKAB O=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)Nc1ccc(Oc2ccccc2)cc1 1349417 BWFOJOOMKQIRHI-UHFFFAOYSA-N 488.588 5.502 0 40 JKAB O=C(CCc1ccccc1)Nc1ccc2nc(C3CC3)n(Cc3ccc(Cl)cc3)c(=O)c2c1 1363201 BLAZQSWHFXCWRO-UHFFFAOYSA-N 457.961 5.547 0 40 JKAB O=C(CSc1nnc2n(Cc3ccccc3)c3ccccc3n12)Nc1ccccc1N1CCCCC1 1364894 UREIICATFSOMAM-UHFFFAOYSA-N 496.640 5.453 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cc1ccsc1 1364923 WCCKGZITUYYNHD-AREMUKBSSA-N 464.606 5.649 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1 1366942 XGDXXTFQXRFINL-UHFFFAOYSA-N 456.542 5.168 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc4nn(-c5ccccc5)nc4c3)o2)cc1 1406987 LHFWQZUFTYWERG-UHFFFAOYSA-N 452.470 5.110 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccc(OCC)cc4)cc3)cc2)cc1 1429137 AHRIDEXTWVQSCT-UHFFFAOYSA-N 496.563 6.781 0 40 JKAB Cn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21 1826252 ZHQZCEAHUKXLKR-QQXSKIMKSA-N 496.998 5.443 0 40 JKAB biogenic COC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)sc(C)c1C 2084196 CUPWCZQQDZAZRQ-UHFFFAOYSA-N 456.976 6.334 0 40 JKAB CCc1cc(=O)oc2c(C)c(OC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)ccc12 2093471 CJSRBOQODNRDRF-QFIPXVFZSA-N 490.556 5.187 0 40 JKAB biogenic O=C(CSc1ccccc1)Nc1ccc2c(c1)Cc1cc(NC(=O)CSc3ccccc3)ccc1-2 2154358 KFFTVYJIEFYRDN-UHFFFAOYSA-N 496.657 6.719 0 40 JKAB CCOC(=O)C1=NN(c2ccc(C)cc2)C2=NC(c3ccc(C)cc3)=C[C@H](c3ccc(C)cc3)N12 2181151 JHDKNWHSOWZWJM-AREMUKBSSA-N 464.569 5.762 0 40 JKAB Cc1cc2c3c(c1C)C(=O)C(=O)N3C(C)(C)c1sn(-c3ccc(Br)cc3)c(=S)c1-2 2219872 FMJYADFYJMQPAO-UHFFFAOYSA-N 485.428 6.093 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1OC 2257883 UPFFEFTWYMTOKW-PKTZIBPZSA-N 478.961 5.223 0 40 JKAB O=C(N[C@H](c1ccccc1)c1ccc2c3c(cccc13)CC2)C(c1ccccc1)c1ccccc1 2313287 VOKREMBKNZOCLS-JGCGQSQUSA-N 453.585 6.976 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)ccc3o2)c(C)c1 2593113 BFWRZHSCBJPWFF-UHFFFAOYSA-N 486.527 7.137 0 40 JKAB CC(C)N(C(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc(Cl)c1)c1ccccc1 2622357 ZERSLWRTKGAUHI-UHFFFAOYSA-N 474.985 5.112 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c1C 2624535 RJFLCUOFXIDHHK-UHFFFAOYSA-N 458.543 5.011 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(Nc3ccc(C)cc3C)sc(C(=O)c3ccccc3)c2N)cc1 2705678 QMBWVWOIXNSLSC-UHFFFAOYSA-N 476.623 6.063 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)Cc3ccc(Cl)c(Cl)c3)ccc21 3232600 FGCPNAOOKOSGFU-UHFFFAOYSA-N 455.341 5.846 0 40 JKAB CCOC(=O)c1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 3243289 CVBWUACYYCBEIB-SFQUDFHCSA-N 455.489 5.507 0 40 JKAB CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC1=NS(=O)(=O)c2ccccc21 3272760 ZOOCVDFWRVZBIZ-UHFFFAOYSA-N 454.573 5.276 0 40 JKAB COC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccccc2c1=O 3314774 PHFAHJWRHQCUJY-OLZOCXBDSA-N 466.390 5.030 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1 3337849 BIWKMXLFERMWGR-FQEVSTJZSA-N 494.613 5.129 0 40 JKAB CC(C)(C)c1cc(C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)cc(C(C)(C)C)c1 3515511 NJEBLTTUNGYBBI-UHFFFAOYSA-N 459.586 6.869 0 40 JKAB Cc1ccc([C@H](C(=O)Nc2ccc(C(C)C)cc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 3625479 ASGZXIDVJCVWLO-MUUNZHRXSA-N 486.637 6.724 0 40 JKAB CC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)[nH]c(=O)c21 3771761 HBWKWGVYGMQVJS-PMERELPUSA-N 495.648 5.659 0 40 JKAB CCCCCCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc1 4352789 NUEBZTNKCNGPSP-DEOSSOPVSA-N 461.566 5.173 0 40 JKAB C[C@@H](Sc1nnc(C2CCCCC2)n1-c1ccccc1)C(=O)Nc1cccc2ccccc12 6177431 NHZUZNAYVHSHBI-LJQANCHMSA-N 456.615 6.588 0 40 JKAB O=C(CSc1nnc(C2CCCCC2)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 6474656 QRIXRRZBUNIQLG-UHFFFAOYSA-N 461.418 6.353 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1N[C@@H](NC(=O)c1cccs1)C(=O)c1ccccc1 6599544 WJOJNICDVAEDCV-HSZRJFAPSA-N 490.606 5.704 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C(=O)c2ccc(Cl)cc2)cc1 6924960 ZJCBLQIKJKIYSO-XUZZJYLKSA-N 453.325 5.755 0 40 JKAB O=C(Nc1ccc(-c2ccccc2)cc1)c1cc2ccccc2o/c1=N\c1ccc(Br)cc1 8444393 FTUGDMZQFIVUDO-PNOGMODKSA-N 495.376 7.347 0 40 JKAB Nc1c(C(=O)c2ccc(F)cc2F)sc2nc(C(F)(F)F)cc(-c3ccc(F)cc3)c12 8450806 OSVQBYLTFUGKFF-UHFFFAOYSA-N 452.379 6.213 0 40 JKAB Cc1ccc(Cc2cnc(NC(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)s2)cc1 8612616 DVSZRSZQXOECCI-XMMPIXPASA-N 454.551 5.749 0 40 JKAB Cc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21 8754915 XODNLMWWKWLYLN-FQEVSTJZSA-N 459.977 5.988 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1F)c1ccccc1F 8810682 UWTODAHFBDRCDJ-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB Cc1cc(C)c(C(N)=O)c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)n1 8825412 XKAOMHHIDJGHCG-VWLOTQADSA-N 494.620 5.421 0 40 JKAB CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 8831419 JIHJZYHITHNRKF-UHFFFAOYSA-N 466.415 5.929 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc2c(c1)OCCO2 8832115 KXTBCVIOYNKQJM-UHFFFAOYSA-N 456.885 6.325 0 40 JKAB O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1cccc(OCc2ccccc2)c1 8832942 DRPKSWUODBQMOC-UHFFFAOYSA-N 495.560 5.906 0 40 JKAB Cc1ccc2nc(NC(=S)NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)sc2c1 8833294 ZJDYDRDJOQSPNV-QPJJXVBHSA-N 488.421 6.698 0 40 JKAB CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 8871084 AKESEWOJNXPTBP-OAHLLOKOSA-N 484.431 6.407 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 8899233 USNVRYPVDNNUSP-SDNWHVSQSA-N 475.331 7.714 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1cccc2ccccc12 8922986 SHYQAXZVPDZRDZ-HHHXNRCGSA-N 476.359 6.154 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CCS(=O)(=O)C1 8995569 YUEGZABLFRKARJ-IBGZPJMESA-N 464.370 5.083 0 40 JKAB Cc1ccccc1OCc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@H]3c1ccco1 9187141 UBYIBFCRHLPRKE-XMMPIXPASA-N 490.523 5.385 0 40 JKAB O=C(Nc1ccccc1Cl)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238316 SJSNOINIHIZQNB-WOJBJXKFSA-N 465.941 5.135 0 40 JKAB Cc1cc(C)c(NC(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)c(C)c1 9250429 DGCKLXBUGGWZJB-UHFFFAOYSA-N 485.403 5.189 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)COc3ccc(Cl)cc3Cl)o2)cc(OCC)c1OCC 9274793 YIONLKDFKIFYAY-UHFFFAOYSA-N 496.347 5.257 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3cccc(Br)c3)n2C)ccc2ccccc12 9306297 UHGDOBBIQWPUSF-UHFFFAOYSA-N 497.418 5.349 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2ccc(OC)cc2)cc1 9307472 YOCSXANULGMHQV-UHFFFAOYSA-N 474.586 5.381 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccc(C)cc1 9307894 MFJQFUGAUCRIMA-UHFFFAOYSA-N 469.614 6.132 0 40 JKAB Cc1ccc(N(C(=O)c2ccc(CS(C)(=O)=O)cc2)c2nc3ccccc3s2)cc1F 9487432 CMHXGIFZJFNLKQ-UHFFFAOYSA-N 454.548 5.267 0 40 JKAB CCOc1ccc(Nc2nc(NCCc3ccccc3)nc3c2cnn3-c2ccccc2)cc1 9573574 TXLAQUOMYRDJDH-UHFFFAOYSA-N 450.546 5.612 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2ccc(F)c(F)c2)nn1 9578226 VMIKFSBYHAOWSJ-UHFFFAOYSA-N 472.517 5.724 0 40 JKAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)Nc1ccc(Cl)cc1C(F)(F)F 9606390 XLJPRBSFGYTZRV-UHFFFAOYSA-N 491.720 5.637 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)o1)NCCC(c1ccccc1)c1ccccc1 9669514 CLADSINBYBVEJH-UHFFFAOYSA-N 463.990 5.821 0 40 JKAB COc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2-c2ccc(F)cc2)cc1OC 9674189 GOFJHZBWSGCZDK-UHFFFAOYSA-N 463.534 5.631 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)cc1Br 9846243 RGMTZIOSIQJAAY-UHFFFAOYSA-N 471.738 6.480 0 40 JKAB C[C@H](Sc1nnc2sc3ccccc3n12)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 9956236 NGSWSFUNRQFHDD-MNOVXSKESA-N 453.618 5.220 0 40 JKAB COc1cccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(C)=O)c1 10059055 QYMWIOQRMBMPRO-DEOSSOPVSA-N 471.944 5.555 0 40 JKAB COc1c(Cl)cc(C(=O)NCc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc1Cl 10120324 WETXEQDXGWYGPU-UHFFFAOYSA-N 455.341 6.357 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128672 YPXSQABXXRKDBG-IBGZPJMESA-N 483.804 5.175 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)c(C)c1 10331062 AUQOQFKPSLSERJ-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB CCCCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCc4cc(OCc5ccccc5F)ccc4[C@@H]3CC[C@@]21C 11865799 RWTHRPPTMAZWBT-ZCVKNDTNSA-N 464.621 7.363 0 40 JKAB O=C1/C(=C\Nc2ccc(Cl)cc2Cl)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 12312278 XBFWFWQKUNOOKW-PDGQHHTCSA-N 477.269 6.652 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2sccc2C)cc1 12478009 MWOMKAVJWNACCE-XMMPIXPASA-N 482.671 5.893 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c3ccccc3n2)cc1 12562620 NBCGDBTURZPOEA-UHFFFAOYSA-N 459.571 5.021 0 40 JKAB O=C(COc1ccc(-c2ccccc2)cc1Cl)N1CCC(C(=O)N2CCCCCC2)CC1 12567388 LQGNFUYVVLSHFZ-UHFFFAOYSA-N 454.998 5.027 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccncc4)n3C3CC3)[C@H](c3ccco3)C2)cc1 12568842 YWJARDOONDYKMK-QFIPXVFZSA-N 484.585 5.046 0 40 JKAB O=C(CSc1nc2ccccc2n1CCc1ccccc1)Nc1ccc(N2CCCCC2)cc1 12601009 CTWFEDUQRHLCBG-UHFFFAOYSA-N 470.642 6.000 0 40 JKAB C[C@H](c1nnc(SCc2nc3cc(F)c(F)cc3[nH]2)n1-c1ccc(F)cc1)N1CCCCC1 12602720 VBLGWTYWLPNPMU-CQSZACIVSA-N 472.540 5.400 0 40 JKAB CC[C@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCCc4ccncc4)nnc23)cc1 12634626 VURPOHUBRDNFDB-SFHVURJKSA-N 455.587 5.277 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1N[C@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1 12660466 JCELUIBYHUPXHN-OAHLLOKOSA-N 482.408 5.067 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SC[C@H](O)COc1ccc(C)cc1 12767653 HCYTWVJVMSUXOR-MRXNPFEDSA-N 472.661 5.040 0 40 JKAB Cc1nc2ccc(NC(=O)c3cccc(Cl)c3)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1 12834085 BBAFKCKRFVMFMS-UHFFFAOYSA-N 479.967 6.326 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2OCC)cc1 13025542 ACJUEAMJWAUPBR-SANMLTNESA-N 476.573 5.524 0 40 JKAB CCCn1c(C)cc(C(=O)COc2cc3ccccc3cc2C(=O)Nc2ccccc2OC)c1C 13038529 BOBVMZNOFUTPPU-UHFFFAOYSA-N 470.569 6.191 0 40 JKAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)Nc1ccc(OCc2ccccc2)cc1 13041741 PKABHCKMQJNLHD-UHFFFAOYSA-N 452.885 6.064 0 40 JKAB COc1cc2c(cc1OC)CN(Cn1nc(-c3ccccc3F)n(C3CCCCC3)c1=S)CC2 13071202 RXHGIBCMWWIAHM-UHFFFAOYSA-N 482.625 5.758 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3Cc3ccccc3)c2)cc1 13109306 ZLBVISWEDKOIBB-UHFFFAOYSA-N 470.594 5.663 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1 13112375 SIDXLBCQRCGSIR-XMMPIXPASA-N 470.598 6.016 0 40 JKAB Cc1cc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)c(C)n1Cc1ccccc1Cl 13145286 BHWWEWIDFCBXJX-UHFFFAOYSA-N 472.972 5.883 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(C)c2)cc1OC 13502233 SPBZDBBDPIEXBQ-HHHXNRCGSA-N 487.600 5.244 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2cccc(C)c2)cc1 13632376 OUOXDXGCMFEOMB-QFIPXVFZSA-N 478.658 5.674 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 13671856 DNCVCTNAIHHOOL-NRFANRHFSA-N 478.658 5.619 0 40 JKAB Fc1ccc(/C=C2\CCCC3=C2N=C2SC=C(c4ccccc4)N2[C@@H]3c2ccc(F)cc2)cc1 13786038 JIDODZZEYYQYFV-FUNDWSOLSA-N 468.572 7.945 0 40 JKAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc(Cl)cc1F 13955970 CZLZAHZBZUJXDQ-UHFFFAOYSA-N 474.989 5.279 0 40 JKAB Cc1sc(NC(=O)c2c(Cl)nc3sccn23)nc1-c1ccc(Br)cc1 14018557 XWISXOYQWQLBGE-UHFFFAOYSA-N 453.774 5.496 0 40 JKAB Cc1cccc(Cc2cnc(NC(=O)c3ccc(COc4ccc5c(C)cc(=O)oc5c4)cc3)s2)c1 14077315 PLGQSIINKGGJPC-UHFFFAOYSA-N 496.588 6.288 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 14273182 QOEDTZSZUSRFQD-UHFFFAOYSA-N 453.538 6.525 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2 14358176 UVEQPJYJVLFSKM-JZBBYPHDSA-N 474.960 5.320 0 40 JKAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 14396440 VCIUMALJFXUVII-QGZVFWFLSA-N 487.021 5.844 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2)c1 14396585 UMHSKFVMPLRKQP-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB Cc1cc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)ccc1Br 15829671 KJEAPYYZFUQNJA-UHFFFAOYSA-N 488.436 5.020 0 40 JKAB CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCC3)n1 16750692 PXQDKAFPCHTVBX-UHFFFAOYSA-N 487.050 5.017 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(N(Cc4ccccc4)C(C)C)ncnc32)cc1 16768375 PGEYFLKOKAHCPI-UHFFFAOYSA-N 462.597 6.901 0 40 JKAB O=C(Cn1nc(COc2ccc(Cl)cc2Cl)oc1=S)N(c1ccccc1)c1ccccc1 16768941 LRKHFFZWJVZBRM-UHFFFAOYSA-N 486.380 6.456 0 40 JKAB CC(C)Cn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccsc2c1=O 16842202 CORKFEYZTNEZQN-UHFFFAOYSA-N 466.510 5.475 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)n2)c1 17026606 HXRRBNJFZGWBKS-HDICACEKSA-N 483.659 5.346 0 40 JKAB COc1ccc(C(=O)N2C(=S)C(c3ccc(Cl)cc3Cl)=NC23CCC(C)CC3)cc1OC 20152286 UGUCCEHXHMAJPG-UHFFFAOYSA-N 491.440 6.190 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2cc(Cl)cc(Cl)c2)cc1 20236084 FXIHGEPVZBNRKF-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)cc1 20616536 PITZFLQUQVVHQH-NMWGTECJSA-N 456.321 5.145 0 40 JKAB O=C(Nc1cccc(/C=C(\Cl)c2nc(O)c3cc(Cl)ccc3n2)c1)c1ccc(Cl)cc1 21629823 UQFBGEWLVAHEEQ-ODLFYWEKSA-N 470.743 6.631 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12 22109763 OPJJJYRZBUOSJV-UHFFFAOYSA-N 473.429 6.676 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccccc2SCC)S(=O)(=O)c2ccc(C)cc2)cc1 22431284 JAZCVVIQZXRZGX-UHFFFAOYSA-N 484.643 5.340 0 40 JKAB Cc1ccc(CN(C)C(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22431882 MCDOALMXJDPAJE-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCSc2ccc(C)cc2)ccc1Cl 25395524 MAXPDANNZXJCKW-UHFFFAOYSA-N 491.034 5.579 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1C(=O)N1CCCCCC1 26120631 WTRUZWNJMJIUCR-UHFFFAOYSA-N 480.655 5.893 0 40 JKAB CC(C)(C)c1ccc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 26781388 DCBVFTIQCDHYAZ-MHZLTWQESA-N 458.646 5.131 0 40 JKAB COc1ccccc1NC(=O)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2 27301004 MRJYCJJTWHVFNL-UHFFFAOYSA-N 492.579 5.979 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(C(C)(C)C)cc2)oc1NCc1ccc(C)cc1 27562261 RCWORCLRWKSNCM-UHFFFAOYSA-N 456.523 6.451 0 40 JKAB NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc(Br)c(Br)s1 28232708 WGKNXJAZSAUXFV-UHFFFAOYSA-N 486.210 5.353 0 40 JKAB COc1ccc(-c2nc3n(C(=S)Nc4ccccc4)c(-c4ccc(C)cc4)c4n3c2CCCC4)cc1 28527574 RDYBVCOGTPGODJ-UHFFFAOYSA-N 492.648 6.911 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 30867283 QLXWDEFBWAFADT-UHFFFAOYSA-N 475.035 5.594 0 40 JKAB CC(=O)Nc1cccc([C@@H](C)NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1 31308977 ISEHHHMZXRSECK-GOSISDBHSA-N 472.976 5.571 0 40 JKAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1cccc(Cl)c1 32623549 HLRYAXDRVVTALM-OAQYLSRUSA-N 459.373 5.377 0 40 JKAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc2ccccc2c1)[C@H]1ON=C(c2ccc(Cl)cc2Cl)[C@H]31 36569540 UKVDKEJGRSWNGK-LJRZUCCGSA-N 477.347 5.321 0 40 JKAB O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)[C@H]1CC(c2c(F)cccc2Cl)=NO1 36612185 NCTHTGKWUXJTBK-LNKMMKDDSA-N 459.974 5.535 0 40 JKAB CC(C)(C)OC(=O)c1cc(OCc2ccccc2)c(Br)c(OCc2ccccc2)c1 38748561 FQDGKFPDOHUYRP-UHFFFAOYSA-N 469.375 6.562 0 40 JKAB O[C@@H](COCC(c1ccccc1)c1ccccc1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 40373116 IKIGGXWMIKZOCR-AREMUKBSSA-N 484.562 5.037 0 40 JKAB CCc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1 41156210 QWJMZNAYLNNWPH-JOCHJYFZSA-N 497.064 5.768 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cccc2c1Cl 57313520 VPJSNHZUVUCHOK-CSKARUKUSA-N 481.832 7.042 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3n2)cc1Cl 57315810 XAVJVNZDVXCBOF-JLHYYAGUSA-N 484.943 6.303 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3ccsc3c2=O)c(C)c1 57488576 CTCZBZNHMLVPPC-UHFFFAOYSA-N 463.628 5.720 0 40 JKAB CC(C)CN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCCN2C(=O)OCc2ccccc2)cn1 72214589 VHGCQBWTSGILNT-HSZRJFAPSA-N 467.610 6.343 0 40 JKAB CCCCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1C(=O)OCc1ccccc1 72215068 RCFDCCKQCSFUJQ-QHCPKHFHSA-N 467.610 6.487 0 40 JKAB COc1ccc(-c2nc(-c3noc4ccc(C(=O)N(C)Cc5ccccn5)cc34)cs2)cc1 96154446 GFUVKCBSVOBHAS-UHFFFAOYSA-N 456.527 5.294 0 40 JKAB COc1ccc(-c2nc3c(C(=O)Nc4ccccc4)c(Nc4ccccc4)nn3c3c2CCCC3)cc1 96191585 FXLYNWCOYLIWHF-UHFFFAOYSA-N 489.579 6.280 0 40 JKAB O=S(=O)(Nc1ccc(Br)cc1)c1ccc(Br)c(C(F)(F)F)c1 98072867 WWGKLKDLGINXAR-UHFFFAOYSA-N 459.081 5.031 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(O)=C2[C@@H]1c1ccc(C)cc1 100426718 ZRKASKGUZGYJLZ-KMRXNPHXSA-N 456.973 7.218 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]12 100521102 YHZHHIWVYMKDCH-ZSRGRNNSSA-N 489.615 6.409 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)c(C)c1 100567740 YKZHEVOCXRDOPM-UIHHKEIPSA-N 473.998 5.255 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=S)Nc3cccc(Cl)c3)[C@H](c3ccco3)C2=C(O)C1 102508185 ILIGHNOQMZGEOX-XMMPIXPASA-N 478.017 7.596 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2ON1c1ccccc1 102752292 XIHVMRAZUQUDDW-DSNGMDLFSA-N 471.944 5.489 0 40 JKAB COc1ccc(/C=C2\CCCC3=C2N=C(SC)N[C@@H]3c2ccc(OC)cc2OC)c(OC)c1 102901854 QUZWBUFLWFEYCL-GHBKMINSSA-N 466.603 5.606 0 40 JKAB C[C@H](Sc1ncc(-c2ccccc2)n1C[C@H]1CCCO1)C(=O)N[C@H](C)c1ccc(F)cc1 103370489 CFUGSYMBFDJHCA-KGVIQGDOSA-N 453.583 5.226 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@H]1C=C[C@@H]3[C@]34C=C[C@]13c1c(ccc3ccccc13)CC4)C2 104293896 AMTKVMCNGZUYCT-YEPSQOKDSA-N 491.635 5.458 0 40 JKAB C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 123206976 UKVGAWCNOIELAQ-MDADVCQUSA-N 454.739 8.516 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)N[C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)n2Cc2ccco2)c1 195530122 LCTPKPNKIKMNRB-JJHGTGHCSA-N 480.634 5.018 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1Cl 214241173 ILCWFONBACHDJH-ZVHZXABRSA-N 497.975 6.693 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1c(Cl)cccc1Cl 214704441 QHLMYSBOHUNHCJ-LPYMAVHISA-N 470.377 6.809 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222941074 JMMUGKWZJZXKLH-INIZCTEOSA-N 451.394 5.013 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)c2)cc1 222966908 VIXVCGMCZCMSRC-GOSISDBHSA-N 483.033 5.819 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223082703 AXNBGWNFVINVHI-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCCC2 223092625 SECWVAQLEVOJNQ-VWLOTQADSA-N 489.081 5.028 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 223265989 YPBLPQZJHSZAIY-QHCPKHFHSA-N 475.098 6.243 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 223481854 QCFIZMZJQJNPOA-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)o1 223514342 BFFSJEOEWJHGPI-DNQXCXABSA-N 460.990 5.871 0 40 JKAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 223625855 SDWJJVGGBKLJJI-UHFFFAOYSA-N 457.401 5.554 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 223781147 PZIZHTFHLMTYLC-FQEVSTJZSA-N 451.394 5.096 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 223856206 HUFAITAXIUHIEL-QFIPXVFZSA-N 481.489 6.118 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224044718 ZWSJYQXSDCKGGG-INIZCTEOSA-N 463.405 5.021 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 224055299 REPZXQVVLVWIJK-OAHLLOKOSA-N 485.452 5.698 0 40 JKAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccc(-c2ccccc2)cc1 224214255 RPLWYHKRHHLMMQ-UHFFFAOYSA-N 492.402 7.178 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COCc1ccccc1 224355149 DJJJEHUSOOLUES-UHFFFAOYSA-N 450.966 5.028 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224382192 VMZQAQIDXJSNKN-RRPNLBNLSA-N 488.056 7.604 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1-c1nccs1 224456671 UUDHPGFLFGRXGN-SFTDATJTSA-N 466.035 5.776 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 224521021 ZKOTYVUSIDMEGC-QHCPKHFHSA-N 477.432 5.411 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1COc1cccc2ccccc12 224630787 BXDYUDCNWBNTNG-UHFFFAOYSA-N 476.370 6.832 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1CSc1ccc(Cl)cc1 224674780 ZBCVAWZCXGZKJT-UHFFFAOYSA-N 494.813 7.185 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1CSc1ccc(Cl)cc1 224678501 HYDVIHOZTMYQRO-UHFFFAOYSA-N 455.963 5.690 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224721431 ATXISABZLXMAKY-QHCPKHFHSA-N 450.623 5.329 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 224849398 MSCAXJMGELPNPE-GOSISDBHSA-N 493.500 6.093 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 224910133 ITXJXGJKGDDLIE-SFHVURJKSA-N 471.428 6.023 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2cccc(Br)c2)o1)N1CCc2ccccc2C1 224955317 BSDSADGCSFGWID-UHFFFAOYSA-N 459.343 5.970 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3)c2C)cc1 224957654 WBYOQNJVENIBJR-UHFFFAOYSA-N 463.603 5.347 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@H](C)Oc2cccc3c2CCCC3)cc1 224977299 LMWBDZMIBLNLMK-KRWDZBQOSA-N 451.950 6.426 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3C(C)C)cc2Cl)CC1 224993161 FNAWQSSJDMNYOO-UIOOFZCWSA-N 494.108 6.531 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1nccs1 225036822 SIFCXNSDYREMKJ-ZEQRLZLVSA-N 488.686 5.420 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)c(C)c1 225119140 OEZYEGSRYYUOEI-SANMLTNESA-N 450.623 5.247 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225135610 HJNDCNBKHQVYNL-VQTJNVASSA-N 461.071 5.522 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225301127 KQQLHTHQXYOFRE-IAGOWNOFSA-N 499.866 6.138 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 225308609 YRWRPLZRKHKYNF-IRXDYDNUSA-N 493.431 5.029 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1C 225353114 ZPWIEUIQKNPABQ-NSOVKSMOSA-N 482.653 6.453 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1Cc1ccccc1 225538494 OVKHYAFQTUHRPR-UHFFFAOYSA-N 494.498 5.806 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 225572912 YBGNZKKRSUIHFK-RUZDIDTESA-N 481.061 5.268 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(F)c1 225691520 OVOYDIYIGWEXJH-SXOMAYOGSA-N 499.615 5.321 0 40 JKAB CCOc1ccc(NC(=O)C2(C)COC(c3cccc(C(F)(F)F)c3)OC2)c2ccccc12 225920785 AZBIUTCJCHUTOK-UHFFFAOYSA-N 459.464 5.948 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cc(Br)cc3C)C2)c(C)c1 226049177 BGPIDEUYEVGMBN-LJQANCHMSA-N 493.467 5.031 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 229812650 RZUGCPXSWKNNQI-OVDFTCDZSA-N 486.527 5.136 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C(=C[C@H](C)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)/C=C/[C@H](C)C(C)C)C1 253504961 NOPISXRMEVEHTH-NUMFEHFISA-N 454.739 8.228 0 40 JKAB biogenic,in-vitro O=C(c1cc(-c2cccc(F)c2)no1)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257200214 ACMBHXYTCRJIHT-GOSISDBHSA-N 465.912 5.733 0 40 JKAB C[C@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CCCc3ccc(Cl)cc3)CC(=O)O)ccc2O1 257206805 BEXXIYVOAPTEEG-NDEPHWFRSA-N 495.978 5.575 0 40 JKAB CC(C)C[C@]1(O)CCN(C(=O)c2csc(-c3ccccc3)n2)C[C@@H]1Oc1ccc(F)cc1 257275056 NNTAGCZCQCKXPY-WIOPSUGQSA-N 454.567 5.020 0 40 JKAB Cc1ncsc1-c1ccc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)cn1 257314672 UXZWICQEPUEADM-QFIPXVFZSA-N 462.550 5.599 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1)c1ccccc1 408583381 UEOKWXWBTUMLDK-UHFFFAOYSA-N 453.283 5.900 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 408607761 UQGGFGDNBXQNKF-OAQYLSRUSA-N 473.381 5.747 0 40 JKAB O=C(O)c1cccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2)c1 408614223 ZWYGPUJJBOWAJR-UHFFFAOYSA-N 491.179 6.101 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3cccc(OC)c3)cc2)ccc1OCc1ccccc1 408626135 ZFRBPABVJRGBLM-UHFFFAOYSA-N 469.537 6.718 0 40 JKAB Cc1c(C(=O)O)cccc1-c1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)o1 408634389 QOFZNXCODVCZQQ-ODLFYWEKSA-N 481.917 5.610 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408679890 MKECLGWOAFGHHM-HXUWFJFHSA-N 497.375 5.729 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cccc(Cl)c3C)n2)c1 408697555 HTAAKUFCWWJCFM-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccccc3OCc3ccc(Cl)c(Cl)c3)S2)cc1 408768283 VRLYDPKSCUFDGY-PNZYDNNZSA-N 485.436 6.734 0 40 JKAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 408927194 UAGANEGYRFXMSH-UHFFFAOYSA-N 454.617 5.285 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1ccc(C)cc1 409024133 XBBUFPKDJBJZJI-KEBDBYFISA-N 476.392 5.790 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)COc3ccc(Cl)cc3Cl)sc3c2CCCC3)cc1 409062315 RQIKONHYFYMFBY-UHFFFAOYSA-N 489.424 6.512 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)N1Cc1ccccc1F 409067806 RGNCYXYEYJSZRS-MFKUBSTISA-N 486.930 6.304 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 409095376 CFHLNADMXBSUHT-VRCTWVPOSA-N 468.962 5.249 0 40 JKAB CCc1ccc(NCc2cc(I)c(OCc3ccccc3)c(OC)c2)cc1 409121510 XNSCKLRPTCJTOS-UHFFFAOYSA-N 473.354 6.053 0 40 JKAB CC(C)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccc(Br)cc23)C1=O 409134517 RWVGIDAABNTJCY-NKVSQWTQSA-N 487.394 6.284 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O 409155925 RZIZAVCNCULCOJ-UDWIEESQSA-N 452.919 5.583 0 40 JKAB Fc1ccc(COc2c(Br)cc(CNc3ccc(Cl)cc3)cc2Br)cc1 409177803 IURYMCQVIIKKLK-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CCc4ccccc4)C3=O)o2)ccc1Cl 409216403 KXBBTWYRIHQNJA-KGENOOAVSA-N 467.930 5.666 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OCc3cccc(F)c3)C2=O)cc1 409228771 DWJHCWSOKYDPDS-LPYMAVHISA-N 495.348 5.569 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1F 409245187 ORXAXRICVZBZIM-RGVLZGJSSA-N 487.314 5.817 0 40 JKAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)C1=O 409340442 XJJDUBHTMNXGON-FEMWLQECSA-N 452.576 5.662 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 409350293 RNKBFCCUHLWQCD-HYARGMPZSA-N 478.957 5.907 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)cc1 409410357 MRBXETVZUIANJV-UHFFFAOYSA-N 476.985 6.369 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2cccc(Cl)c2)O3)cc1 585266396 ZELBQOGOGJRSGA-HHHXNRCGSA-N 463.961 5.312 0 40 JKAB Cc1cccc(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4ccccc4F)C[C@H]3C(C)C)c2)c1C 585293558 ZLDIYFKHROBQDM-UUOHFWCXSA-N 475.604 6.977 0 40 JKAB CC(C)CC(=O)N1CCC2(CCCCCc3ccccc3OC[C@H](CC(C)C)NC2=O)CC1 643580300 UJKUEHWCLWJDCZ-DEOSSOPVSA-N 456.671 5.368 0 40 JKAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)c4ccc(-c5ccc(F)cc5)cc4)CC3)CO2)O1 1615526694 UQTKGGHEWGCYIS-BXTSTYNKSA-N 481.608 5.213 0 40 JKAB COc1ccc(COc2ccc(C(=O)Oc3ccc(C)cc3-n3nc4ccccc4n3)cc2)cc1 677933 CJRUSVZVRZPEAY-UHFFFAOYSA-N 465.509 5.536 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1 800096 PYXZONYPBSWVTN-KRWDZBQOSA-N 478.458 5.852 0 40 JKAB O=C(O)c1ccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)cc2)cc1 847821 ZICHYZBHTOTAQG-UHFFFAOYSA-N 496.475 5.380 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 884596 WKKQAQNCPBFTMT-IBGZPJMESA-N 461.656 5.844 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(C)c2C)n1Cc1ccccc1 916313 HVARFVNFGCBYCI-UHFFFAOYSA-N 472.614 5.561 0 40 JKAB C[C@@]12C(=O)N(c3ccccc3OC(=O)c3ccco3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 992693 FFSIGGRVYVHUJZ-YANQQZHQSA-N 475.500 5.286 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=O)Nc3ccccc3Cl)cc2c1 1327207 RPXDFLWUTKOTBD-UHFFFAOYSA-N 475.976 5.987 0 40 JKAB Cc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)c1 1331881 YJWZBGPERSIANE-HHHXNRCGSA-N 454.595 5.690 0 40 JKAB C[C@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)N5CCc6ccccc65)nnc4c23)C1 1339663 GPDRTQAAXUQXMM-AWEZNQCLSA-N 475.643 5.023 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374254 SNMAFAQGVCYCEK-DEOSSOPVSA-N 458.610 5.040 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2c1cc(NS(=O)(=O)c1ccc(CC)cc1)c1ccccc12 1773927 OWTCEDRXYCPNHB-UHFFFAOYSA-N 499.588 6.793 0 40 JKAB COC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)Oc1cccc(Br)c1 1783192 QEFBPTIUCAQWPP-CYBMUJFWSA-N 460.349 5.370 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4cccc(C)c4)ccc3c2=O)cc1 1807433 MQVUJLZDWSGPHJ-UHFFFAOYSA-N 470.399 6.140 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(Cl)cc12 2096430 DUXPIHBRMQKISG-QHCPKHFHSA-N 499.991 5.800 0 40 JKAB biogenic Cc1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc2c(-c3ccccc3)cc(=O)oc12 2149003 OXNIERKEZVXOAL-QFIPXVFZSA-N 451.519 5.223 0 40 JKAB biogenic CCOC(=O)C1=C[C@@]2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)Nc1c(C)cccc12 2183188 WJUNESRFMALGFM-QHCPKHFHSA-N 475.657 5.685 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(SC)cc2)cc1 2198803 SAXLZUQHMYSWEK-AREMUKBSSA-N 485.605 5.928 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)ccc2Cl)cc1 2226330 UGKDBZPXRHQUOG-UHFFFAOYSA-N 499.423 6.192 0 40 JKAB COc1cccc(NC(=O)CSc2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)c1 2228805 NQDMOADRDWICSK-UHFFFAOYSA-N 461.634 5.004 0 40 JKAB O=c1c2c(nc(SCc3ccccc3)n1Cc1ccco1)-c1ccccc1CC21CCCC1 2245899 OCUNAWIEQBNSPR-UHFFFAOYSA-N 454.595 6.212 0 40 JKAB CSc1nc2n(n1)[C@@H](c1cccs1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccc(C)cc1 2256232 JDSCHKTVGJTMOA-FCHUYYIVSA-N 479.030 6.583 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 2326825 JEMIXSWEZOGHFJ-QHCPKHFHSA-N 484.533 5.478 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2cc(Cl)ccc2Cl)cc1 2340596 XIKPGFLNTFDERB-UHFFFAOYSA-N 455.341 5.848 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1OCC)CCc1ccccc1-3 2356590 NAYSOAIDAGILJS-UHFFFAOYSA-N 490.694 7.284 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2nccs2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2381489 RWADJIMHFPXVJQ-UHFFFAOYSA-N 494.686 5.512 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)/C=C/c3ccccc3)ccc2c1=O 2407318 BVCXWWBRGIZIRQ-SDNWHVSQSA-N 466.411 6.106 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C[C@H](c2ccc(Cl)cc2)N3)cc1 2408645 LUPJKPOLTRDORA-XDKDIUNFSA-N 485.975 5.738 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3oc4ccc(Br)cc4c3C)n2)c1 2623626 CTZQQXCGBWTIQN-UHFFFAOYSA-N 473.348 5.897 0 40 JKAB CCOC(=O)Nc1ccc2c(COC(=O)c3c(C)c(CC)nc4ccccc34)cc(=O)oc2c1 2635789 JINNXUOMLJZSEZ-UHFFFAOYSA-N 460.486 5.137 0 40 JKAB O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1oc2ccccc2c1CSC1CCCCC1 2643183 NCPYXBHVFYAEEQ-UHFFFAOYSA-N 474.578 6.813 0 40 JKAB CC1=C(C)SC(=c2sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C=C(c2ccc(C)cc2)N=3)S1 3192624 UDCJIKKIQHJYJL-FQEVSTJZSA-N 483.083 5.932 0 40 JKAB COc1cc(C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)cc(OC)c1OC 3238864 IJJFBCGNOCXZTB-UHFFFAOYSA-N 478.545 5.054 0 40 JKAB COc1cccc(NC(=O)[C@@H](OC(=O)c2sc3ccccc3c2Cl)c2ccccc2)c1 3258604 PROACKXAQDAKFM-NRFANRHFSA-N 451.931 6.100 0 40 JKAB COC[C@H](C)n1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nc2ccccc2c1=O 3367245 QLNKBXNMPOBPKM-LBPRGKRZSA-N 485.915 5.007 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cc(Cl)ccc4C)sc3c2)c1 3666139 HLWCPONPFIZOOS-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB O=C1O[C@H](c2ccccc2)N(C(=O)c2ccccc2)[C@H]1Cc1ccc(OCc2ccccc2)cc1 6005122 PQYKHUFXGSMFST-LMSSTIIKSA-N 463.533 5.575 0 40 JKAB COc1ccccc1OCc1nnc(SCc2ccc(C(C)(C)C)cc2)n1-c1ccccc1 6075441 JOVSPUYUYLSEGJ-UHFFFAOYSA-N 459.615 6.445 0 40 JKAB CCOc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccc(C)cc4)sc3n2)cc1 6090152 YRPRXMFBBMNJQL-UHFFFAOYSA-N 479.605 7.172 0 40 JKAB COc1ccc(OC)c(-c2nc(-c3ccc4c(c3)sc3ccccc34)c(-c3ccccc3)[nH]2)c1 8781382 LHXJSLLFURAXET-UHFFFAOYSA-N 462.574 7.796 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc3noc(-c4ccc(Cl)cc4)c3c2)cc1 8834438 WWVMFGOZXLSJFS-BHBYDHKZSA-N 491.978 7.699 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O 8843228 RTGSBQTXXZFRDD-CHDKBHGASA-N 497.591 6.897 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 8899391 BVLSUJKDNMOVOA-UHFFFAOYSA-N 475.759 7.251 0 40 JKAB CC(=O)[C@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3c(ccc4ccccc34)N12 9089697 JQGVMZCUNUMEHY-AAVCQDEJSA-N 484.555 5.402 0 40 JKAB COc1ccc2c(c1)[C@]1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2Cc1ccccc1 9308564 MMQZQLWOZPWDEJ-GDLZYMKVSA-N 458.521 5.385 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1 9309143 CQINBRCINPIZFG-IBGZPJMESA-N 491.060 7.140 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccc(OC)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 9345925 UPEYXADYXVQUMX-JWQCQUIFSA-N 483.572 5.013 0 40 JKAB Cc1ccc(C(=O)NCCn2cc(SCC(=O)N3CCc4ccccc43)c3ccccc32)cc1C 9391938 LOUKHWXBZYYHRA-UHFFFAOYSA-N 483.637 5.370 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccccc4F)n3C3CC3)sc2c1 9514904 NIGQDOAIHNSQLL-UHFFFAOYSA-N 469.567 5.158 0 40 JKAB Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)c3ccc4ncsc4c3)nc12 9545285 ZJHCPGWUEXWKNU-UHFFFAOYSA-N 450.976 6.110 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)=O)C3)c1 9639572 XHIYWYOXPWMOTH-UHFFFAOYSA-N 493.610 5.199 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccc(F)cc1F 9664086 QNMNFQIVCYLLTP-UHFFFAOYSA-N 470.932 5.656 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1cc(C)ccc1C 9762081 YNNLENDRNQQVPR-QJOMJCCJSA-N 457.526 5.504 0 40 JKAB CC1CCC(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccccc23)CC1 9969305 CTWZHRGZUQDXLA-UHFFFAOYSA-N 463.607 5.224 0 40 JKAB FC(F)(F)c1cccc(/C=C/c2nn3c(-c4ccc(Br)cc4)nnc3s2)c1 12292325 WJBAWTGZYCZQDU-RUDMXATFSA-N 451.271 5.805 0 40 JKAB COc1cccc(NCc2nnc(S[C@H](C(=O)N(C)C)c3ccccc3)n2C2CCCCC2)c1 12545669 LLKXXOXIQGGWGZ-DEOSSOPVSA-N 479.650 5.326 0 40 JKAB Cc1ccc(C2=NN(C(=O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@H](c3ccco3)C2)cc1 12546910 LOWGJENBIIBZMM-DEOSSOPVSA-N 496.533 5.107 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccccc1 12550494 URHREKRVKQJDKV-MHZLTWQESA-N 450.538 5.245 0 40 JKAB Cc1ccc2c(c1)nc(-c1ccc(Cl)cc1Cl)n2-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 12563455 ZMZWHTCKAYGRNZ-UHFFFAOYSA-N 481.467 8.608 0 40 JKAB CCCCc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccc(C)cc2)cc1 12618733 RPXHGIPKXKHWHO-UHFFFAOYSA-N 482.480 8.184 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCCN1CC 12635587 WOIZXHARACAJMI-XMMPIXPASA-N 476.690 5.391 0 40 JKAB CCOc1ccc2c(c1)C(c1ccc(OCc3ccccc3)c(OC)c1)=NNC(c1cccnc1)=N2 12707520 YELGMYLERLJMRJ-UHFFFAOYSA-N 478.552 5.502 0 40 JKAB CCOc1ccc([C@H]2CCCN2C(=O)CCc2nc3ccccc3n(-c3ccc(OC)cc3)c2=O)cc1 12792053 RWMOAUSVOXGRBL-HHHXNRCGSA-N 497.595 5.089 0 40 JKAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)NC[C@@H](c3cccs3)N3CCOCC3)o2)cc1 12798139 SHRMBAXSTFBSSV-QHCPKHFHSA-N 473.598 5.182 0 40 JKAB COc1cc(C(=O)OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)ccc1OC(C)C 12911212 GQZRKLKTPGFQQX-SANMLTNESA-N 452.478 5.586 0 40 JKAB Fc1cccc(Cl)c1CSc1nnc(Cc2sc(-c3ccccc3)nc2-c2ccccc2)o1 12960507 MJHOFDPQXNMLSC-UHFFFAOYSA-N 494.016 7.536 0 40 JKAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc(-c2ccoc2C)n1C 13028414 QKDLRHCERPJLBF-UHFFFAOYSA-N 452.580 5.103 0 40 JKAB Cc1csc(SCc2c(C(=O)Oc3ccccc3Br)oc3ccccc23)n1 13096265 VVXUUEALCTXDCS-UHFFFAOYSA-N 460.374 6.472 0 40 JKAB CC1(C)C[C@H](NC(=O)c2cccc3ccccc23)C[C@](C)(CNC(=O)c2cccc3ccccc23)C1 13129283 RJCPESNYZWKYPZ-BNHRFMORSA-N 478.636 6.738 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](NCCCN1CCCCCC1=O)c1ccccc1 13131580 AETGUAUNHDTOHK-JOCHJYFZSA-N 481.946 5.421 0 40 JKAB O=C(NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)c1ccc(COc2ccc(Cl)cc2)cc1 13147743 MUISNGKTXIXJHG-RUZDIDTESA-N 487.024 7.024 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13495804 IMUXJKBHOHLQRV-AREMUKBSSA-N 484.648 5.524 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13498382 DCXXHOJWGYMKHU-SANMLTNESA-N 462.615 5.523 0 40 JKAB O=C(O)CCC(=O)N1N=C(c2nn(-c3ccccc3)cc2-c2ccccc2)C[C@@H]1c1cccs1 13552524 LLHMWTLIGFZHQU-JOCHJYFZSA-N 470.554 5.143 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CC[C@H](c1ccccc1)C2)c1ccc2c(c1)OCO2 13575344 XSQUKPBXGGVTAT-IBGZPJMESA-N 465.505 5.276 0 40 JKAB CCOc1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 13647722 LWLSSTIPYCSDLK-AREMUKBSSA-N 481.017 5.443 0 40 JKAB CCOc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 13669905 IBBCXTXBTVHJFJ-UHFFFAOYSA-N 472.994 5.086 0 40 JKAB CCCCCn1c(-c2cccc(S(=O)(=O)N3CCCC3)c2)cs/c1=N\c1ccccc1 13751893 LZDYYMUHJZJUIK-IZHYLOQSSA-N 455.649 5.424 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1cccc(OCc2ccccc2)c1 14276014 VHNBEQCOYXUCDR-UHFFFAOYSA-N 475.795 5.808 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)Sc3ncnc4scc(-c5ccc(F)cc5)c34)o2)cc1 14640331 KSVJKDSGIFTICY-CYBMUJFWSA-N 464.547 6.409 0 40 JKAB Cc1cc(O)cc2c1[C@H](c1ccccc1)[C@H]1CCC[C@H]3[C@@H](c4ccccc4)NC(=S)N[C@]31O2 15021636 OSMMFDTVBGGXAE-XYDXYKKFSA-N 456.611 5.557 0 40 JKAB Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2c1[C@@H](c1cccc(Cl)c1)CC(=O)N2 15106739 IMXYHJFQHVVFLM-MRXNPFEDSA-N 464.896 6.455 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccc(OC(F)F)cc3)nc3sc4c(c3c2=O)CCC4)c1 15982184 KBYGMLZNODEPSR-UHFFFAOYSA-N 498.576 5.821 0 40 JKAB O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 16002131 VLTDSJSNNKQPMN-UHFFFAOYSA-N 480.465 5.417 0 40 JKAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12 16741506 QXRFYJMNIZDNAM-KRWDZBQOSA-N 459.517 6.506 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)o1)N1c2ccccc2SC[C@@H]1c1ccccc1 17662109 KMDXDCAVLPYWSG-OAQYLSRUSA-N 459.596 5.633 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1 17988506 LPQGYJKYATYEGO-ILWGZMRPSA-N 492.497 6.031 0 40 JKAB COc1cccc([C@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@H]2C(=O)Nc2ccccc2)c1 18217613 DOZSVQCGVUCPOT-FGZHOGPDSA-N 474.607 5.400 0 40 JKAB O=S1(=O)[C@](Br)(c2ccccc2)c2ccccc2[C@]1(Br)c1ccccc1 18282636 ZCASADKZGBFGGU-BGYRXZFFSA-N 478.205 5.307 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccccc1C 18619922 BLIVHHRIJDTLLL-UHFFFAOYSA-N 458.612 6.195 0 40 JKAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N(CC)Cc3ccccc3)cc2c1 19526622 HRXNQVAROLHLPL-SANMLTNESA-N 486.620 5.030 0 40 JKAB C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 19856357 RGISVMAIRXGKKU-INIZCTEOSA-N 453.029 5.024 0 40 JKAB Nc1nc(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3 20033027 QVQLMMDWCZHINR-UHFFFAOYSA-N 481.046 5.460 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 20046426 CGHNQECDYHOOFW-UHFFFAOYSA-N 487.021 5.211 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccc(-c2cc(Cl)cc(Cl)c2)o1 20140121 JDHWXSGOQOQJTO-UHFFFAOYSA-N 462.716 6.911 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 20448478 NAHZHZRGRIHERC-QGZVFWFLSA-N 454.979 5.349 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2ccc(Cl)cc2C)cc1 20459832 SPCVXHCXKFGIQJ-NRFANRHFSA-N 485.049 5.646 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)cc2)cc1 20481463 SKVFENOEMFZOPK-MUUNZHRXSA-N 484.621 5.648 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)COc4ccc(C(C)C)cc4)cc3n2)cc1Cl 20610867 IQCSUQQYPFHKHL-UHFFFAOYSA-N 450.926 5.223 0 40 JKAB COc1ccccc1[C@@H]1CC(=O)c2cn3nc(SCc4cccc5ccccc45)nc3nc2C1 20796454 BFJMVNXSTOBZBO-IBGZPJMESA-N 466.566 5.491 0 40 JKAB COc1ccc(CNCc2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)cc1 22076767 OXZPDXDIYWOGLS-UHFFFAOYSA-N 460.343 5.474 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 22534797 LDNRWOWMUBPZIV-WCRPCQDQSA-N 453.007 6.948 0 40 JKAB O=C(OCc1ccc(-c2cccc(Cl)c2Cl)o1)c1ccc(-c2cccc(Cl)c2Cl)o1 22739105 ASHFFVMUXQBHHL-UHFFFAOYSA-N 482.146 8.177 0 40 JKAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3ccccc3)C2)cc1 23055306 YRBXMNZISXCWJA-HSZRJFAPSA-N 467.978 5.093 0 40 JKAB C[C@H](NC(=S)Nc1ccc(F)cc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182453 JUPBSRPLIQMFOF-GAJHUEQPSA-N 472.630 5.265 0 40 JKAB CC(C)c1cccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)c1 24828720 ZLGLTKDWPFMFJI-UHFFFAOYSA-N 477.413 6.099 0 40 JKAB CC(C)(C)c1cnnn1-c1ccc(/C=C/c2ccc(/C=C/c3nc4ccccc4s3)cc2)cc1 25502186 YACGLKPNKHCTBY-CUZICJGVSA-N 462.622 7.515 0 40 JKAB O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1ccccc1Cl 26458820 WMRKHUOPWGYWIS-UHFFFAOYSA-N 476.023 5.281 0 40 JKAB COc1ccc(C(=O)Nc2cc3c(cc2Sc2ccccc2)n(C)c(=O)n3C)cc1Br 28049113 VYZVTFAPOWBXNK-UHFFFAOYSA-N 498.402 5.052 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 30754069 HAYSUSLHMGEOIA-SANMLTNESA-N 452.554 5.608 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)COc4ccc(Cl)cc4)c3)nc2c1 32109345 OEUAHFAABFAWHK-UHFFFAOYSA-N 486.380 6.002 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1 32127911 RZGCPMMCILSAQI-UHFFFAOYSA-N 481.213 6.045 0 40 JKAB Cc1cc(C)cc(NC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccc(F)cc2)c1 32984545 CZZUYHFPKWYVHT-UHFFFAOYSA-N 494.613 6.248 0 40 JKAB COc1ccc(-c2noc(Cn3nc(-c4ccc(C(C)C)cc4)c4ccccc4c3=O)n2)cc1OC 33273843 JZKWPEWOCHSVIX-UHFFFAOYSA-N 482.540 5.302 0 40 JKAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S 35041550 IPLXDPXAKQDCEU-KWZJRMENSA-N 470.399 6.098 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)Cc3sc(C)nc3-c3ccc(C)cc3)n2)c1 35394041 FPBKZMINHNZWCP-UHFFFAOYSA-N 465.600 5.749 0 40 JKAB C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C 38429839 AAJIHHYEPHRIET-ZGIZRREZSA-N 456.711 6.629 0 40 JKAB biogenic,in-vitro O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 39742017 ZGXXVVQNXXSDSU-UHFFFAOYSA-N 467.396 6.075 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1ccccc1)N1CCc2ccccc21 44086124 DKSRPYNQSQIIHT-UHFFFAOYSA-N 490.426 5.983 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](CC(C)C)c3ccccc3)cc2)cc1 44840137 YLFOAGAMWDHCJP-VWLOTQADSA-N 466.603 5.038 0 40 JKAB COC(=O)[C@H](C(=O)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1)c1nc(C)cs1 48303241 WKLPQRWOYKJRSI-QGZVFWFLSA-N 463.342 5.150 0 40 JKAB COc1ccccc1Nc1nn(CN2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)c(=S)s1 62590066 DJYLNRIFFROEMM-MRXNPFEDSA-N 498.609 5.452 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1 64985679 NCDSFQLIOUDVIM-QHCPKHFHSA-N 470.978 5.058 0 40 JKAB CCOc1ccc([C@H]2CC(c3c(C)nc4ccc(C)cc4c3-c3ccccc3)=NN2C(=O)COC)cc1 65532283 MUPCTENQQAFMKA-MUUNZHRXSA-N 493.607 6.241 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4cccc(SC)c4)nccn3n2)cc1 67290423 ABQDAVRJZINMCJ-UHFFFAOYSA-N 450.589 5.248 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccsc3c2=O)cc1C 67673645 VAKWERPONUIMON-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)Nc1cc(F)ccc1Cl 67689416 QLWQZSHTRBSTFU-UHFFFAOYSA-N 488.371 5.622 0 40 JKAB CC(C)c1c(C(=O)NC[C@H]2CCCCN2Cc2ccccc2)cnn1-c1ccc(C(F)(F)F)cn1 68787547 SGGICGDAXHWBSV-OAQYLSRUSA-N 485.554 5.194 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@H]2CCCCN2C(=O)OCc2ccccc2)cn1)C1CCC1 72215473 CWQZBBCWSTZGPN-HSZRJFAPSA-N 465.594 6.239 0 40 JKAB COC(=O)C[C@@H](c1ccc(SC)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96114370 CJLAJKFBCNUJNU-FQEVSTJZSA-N 462.523 5.288 0 40 JKAB biogenic O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O)c1ccc(OC(F)F)cc1 96398814 SZGUYKSAHYDICP-CXUHLZMHSA-N 487.311 5.061 0 40 JKAB C[C@@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O 100196205 LINDDCBRTACJGL-WWEDSPNTSA-N 484.891 5.221 0 40 JKAB Cc1c(C)c2cc(Cl)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)cc2oc1=O 100762218 ULGNGVHWHGZISA-IYBDPMFKSA-N 463.958 5.300 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@]34CC[C@](C)(c5nc6ccccc6nc53)C4(C)C)ccc21 100867645 HXJMLKZEVPOMSZ-FIRIVFDPSA-N 474.608 6.725 0 40 JKAB O=C(NC1CCC(CC2CCC(NC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)CC2)CC1)[C@H]1C[C@H]2CC[C@H]1C2 102062180 GRLOPYRBEPJKGO-BVTFQWAQSA-N 454.699 5.599 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl)c(C)c1 104241668 UCLGFUBTHKBLNU-DEQYAXRXSA-N 492.013 5.404 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)c1 108233424 OTTMKTZLMRZMOC-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c(OCC)c1 214814587 FTDCFDAOJASALY-VXLYETTFSA-N 452.359 6.027 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1 216292914 CIMODMMLOVWVLS-SANMLTNESA-N 480.630 5.630 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 222504096 VZSFDKQVJUCYCP-RDPSFJRHSA-N 456.652 5.208 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC)c(C)c1 222573784 ALWOJJZCQABNRJ-HSZRJFAPSA-N 487.021 5.120 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 222969635 VEZGTSCGGDMDRA-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 222986312 BSOZNQRTAOFBPS-MRXNPFEDSA-N 467.462 5.559 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 223084764 XPGUKKXKYVSMQT-QFIPXVFZSA-N 468.638 5.059 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 223107383 UKAAJNSNPLRKRO-GOSISDBHSA-N 471.022 5.360 0 40 JKAB CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223190229 BVKZSIGCEZHLHL-XMMPIXPASA-N 473.375 5.409 0 40 JKAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc2c(c1)CCC2 223217026 CCZLPOUFNKQDGF-INIZCTEOSA-N 454.979 5.121 0 40 JKAB CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223319389 KWOKYEPJUKRUMX-MHZLTWQESA-N 495.019 5.032 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 223358723 WZRUTAGRCMHKFB-IRPSRAIASA-N 470.657 5.709 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1Cl 223375658 ZZGFJSQICWBDBT-RPWUZVMVSA-N 462.981 5.838 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 223407206 GGEBTMJFIOEVSZ-OAQYLSRUSA-N 465.034 5.683 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C(=O)NCCC(C)C)c2ccccc2)cc1 223561603 UGGXYMIHOHFRTD-MUUNZHRXSA-N 458.602 5.170 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 223707399 XIMBJAUBNMYZPL-XMMPIXPASA-N 452.639 5.128 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 223780458 YTMNIEQVINAYJF-INIZCTEOSA-N 453.435 5.170 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccccc3)o2)N1c1ccc2c(c1)OCO2 224027825 IFVHQBXYTCMBIY-RPWUZVMVSA-N 473.579 5.732 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)C 224064370 BLGXOFFIFLIKEL-NDEPHWFRSA-N 486.656 5.664 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)c1 224316119 POQOJKCDHSRJKE-LOSJGSFVSA-N 469.566 5.834 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 224426411 OOTVMEPVUQDRQB-AREMUKBSSA-N 492.660 5.863 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1c1ccc(Cl)cc1 224475786 SZDMUIDSDRTMKO-XZOQPEGZSA-N 498.460 7.310 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1 224489661 PEJWMPROIHRYJY-ZEQRLZLVSA-N 489.442 6.120 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1C 224528083 HXPBKQIWOWRMEP-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 224741259 ZVTXTTHDTIPFCL-JOCHJYFZSA-N 465.034 5.541 0 40 JKAB CCc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)S(C)(=O)=O 224846122 WIMUATHUJWUERP-UHFFFAOYSA-N 498.648 6.028 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1 224907876 OJFYEROVAIMQQS-UIOOFZCWSA-N 472.589 5.896 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 224929024 XKXZQWBBYNVNLZ-VWLOTQADSA-N 466.984 5.186 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224953496 NNWPSKIAJAXOJP-UHFFFAOYSA-N 477.314 5.810 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 224979971 OTKGMCIZQHSYHM-INIZCTEOSA-N 483.461 5.179 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1C 225065748 IEKNSKMIYMLCIN-VWLOTQADSA-N 450.623 5.247 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1cccc2ccccc12 225096405 IGYLYYSFKYORIF-GDLZYMKVSA-N 470.657 6.337 0 40 JKAB COc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225286069 CBRJFRRKCHTFTM-SSEXGKCCSA-N 498.667 5.635 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 225373031 YDFANDDZWNEFFT-SANMLTNESA-N 464.650 5.289 0 40 JKAB CC(C)Sc1nnc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)s1 225443127 IDAGBVXCCJYCRF-UHFFFAOYSA-N 466.676 5.746 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225493096 WATHUVIODOVSAA-UWJYYQICSA-N 465.421 5.403 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(C(C)C)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 225541455 PNUPIORQRBZGSL-UHFFFAOYSA-N 465.622 7.105 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225760596 XRVYLYFLALXIDG-NDEPHWFRSA-N 456.630 5.258 0 40 JKAB S=C(Nc1ccc(CSc2ccccc2)cc1)NC1(CCc2ccccc2Cl)CCCC1 225855958 SUEUDFVLZXNXQP-UHFFFAOYSA-N 481.130 7.864 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225864573 BMKDWTJMRCZDCA-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)O 252516950 YJBVHJIKNLBFDX-HCEYVASISA-N 498.748 7.660 0 40 JKAB endogenous,in-man Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)c4cccc(Cn5ccnc5C)c4)C3)n2)c1 257243403 IGUUXECGTMJLQV-HHHXNRCGSA-N 464.613 5.554 0 40 JKAB CC(C)(C)c1nn(-c2ccccc2)c2nc3c(cc12)CN(C(=O)Nc1ccc(F)cc1F)CCO3 257243622 IHUXIIWRGZQRKS-UHFFFAOYSA-N 477.515 5.423 0 40 JKAB CC(=O)N(c1ccccc1)[C@H]1COC2(CCN(C(=O)C3(c4ccc(C)cc4)CCCCC3)CC2)C1 257275597 NPZSJOODYSIMKO-HHHXNRCGSA-N 474.645 5.400 0 40 JKAB CCOC(=O)c1[nH]c2c(c1C)[C@H]1OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]1C(C)(C)C2 257294879 QWCGVJKZSGLVPT-UWJYYQICSA-N 460.615 5.177 0 40 JKAB O=C(O)c1sc([C@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1CCc1ccc(F)cc1 257315064 UZTGKQAVFJMFGX-HXUWFJFHSA-N 472.969 5.325 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4Cl)C3=O)cc2)cc1 408531079 LYMZXEKEDPHWLO-UUYOSTAYSA-N 486.445 7.690 0 40 JKAB O=C(COc1ccc(CNc2ccc(Br)c(Cl)c2)cc1)Nc1ccc(Cl)cc1 408560587 ZULOAEQRZJTGCS-UHFFFAOYSA-N 480.189 6.386 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(C)c2C)cc1 408578682 LLVJCJWVRRLAQV-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB CC(C)c1ccc(N(CC(=O)N[C@@H](C)CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 408603014 DVACSNHUZPTPHG-QFIPXVFZSA-N 464.631 5.143 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3cccc(Br)c3)sc2n1 408625887 YPLCSVUTSVDSSM-UHFFFAOYSA-N 463.426 5.418 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4ccc(Cl)cc4)CC3=O)cc2)cc1C 408660939 NWPNQOWSFPHKAL-IBGZPJMESA-N 492.959 5.284 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)cc(C)c1Br 408663685 BDJVONWCGLVKPH-UHFFFAOYSA-N 454.320 5.654 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)Nc1cccc(C(F)(F)F)c1 408668494 UBWPNECAXGKMSK-UHFFFAOYSA-N 477.266 5.303 0 40 JKAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccccc2Sc2ccccc2)cc1 408675846 LFBMZQHUPHJYAI-UHFFFAOYSA-N 462.574 6.887 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c(C)c1 408677361 CGWODZNKYLDPRV-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)Cc2ccccc2)cc1 408780499 ZWHCFXAVDJFVOG-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB O=c1/c(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)sc2nc3ccccc3n12 408903670 VXJVIEBMIVJLKH-JAIQZWGSSA-N 471.340 5.482 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccccc2Cl)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 408985806 BAOJCYCRJDKTGN-OAQYLSRUSA-N 491.009 5.137 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 409009825 ILUKAIAUNHLSAW-OTGIAGGSSA-N 492.956 5.340 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Cl 409014511 PYARZTRTSWLPCJ-LPXFMOJISA-N 462.930 5.331 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)o2)cc1 409019017 VGGRPURHHWTVDX-UHFFFAOYSA-N 452.363 5.291 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409067229 ONUVRCBTKQAYFG-YBFXNURJSA-N 452.359 6.027 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409087999 VMYHKKLFLHDZFE-JJUMQRNRSA-N 493.559 5.136 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(OC)cc1 409101611 WNPUINIYPPPGHF-UHFFFAOYSA-N 458.587 5.160 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1 409134321 NUYRKVSXOPWTPL-UHFFFAOYSA-N 464.631 5.571 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(C)cc1 409141660 BGNUQGGGRPYYPQ-HSZRJFAPSA-N 467.974 6.047 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccc(Cl)cc1 409147754 WCXJPDMJWTZMIQ-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2c(OC(C)C)ccc3ccccc23)C1=O 409172030 AZCDNUSZNDANRT-UCQKPKSFSA-N 460.555 5.610 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 409173721 QRAUVQZWKDJQHD-NDEPHWFRSA-N 490.694 5.475 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 409182129 JHWWRHJIKQBSKK-MKMNVTDBSA-N 456.951 5.110 0 40 JKAB COc1cc(CNc2ccc(F)cc2)cc(I)c1OCc1ccccc1Cl 409204202 DKJWKQDUUSIHDT-UHFFFAOYSA-N 497.735 6.283 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc2ccccc2c1 409249084 JIUFRJAMMHVWKT-WPWMEQJKSA-N 492.575 6.219 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1 409312693 GQKQWXJCODTSAF-UHFFFAOYSA-N 472.994 5.660 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409316765 QWMBQZXKAPIJRU-UHFFFAOYSA-N 471.022 5.825 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1 409361881 QYRBBEGBSBLXMG-UHFFFAOYSA-N 463.386 5.674 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Br)ccc2C)c1 409383799 HTILYENUGNDVKV-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB Cc1ccc(S(=O)(=O)c2cc3ccccc3o/c2=N\c2ccc(Br)cc2)cc1 575606748 JFIPZNZCGDGZMK-GYHWCHFESA-N 454.345 5.569 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 585148660 KIQCRJIVCYLUEB-UHFFFAOYSA-N 498.608 5.383 0 40 JKAB COC[C@H](C)Oc1ccc(NC(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2C)cc1 643551974 WZSZARCKYHTNGU-INIZCTEOSA-N 459.464 6.227 0 40 JKAB CCN1CCCCN(C(=O)c2cccc(Cl)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562587 SHSROHKZNHRMIR-VWLOTQADSA-N 491.031 5.728 0 40 JKAB Nc1c(C(=O)NC2CC2)sc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12 663428 LWSKLYSABOELSW-UHFFFAOYSA-N 456.287 5.219 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 679859 UYAAUVVLUJPOMY-UHFFFAOYSA-N 461.736 6.107 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4)c(Cl)c3N2)cc1OC 867109 FYMJMZKYYHZENE-QAPCUYQASA-N 494.901 5.144 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 875308 BFNBZQFHFXSBAX-UHFFFAOYSA-N 475.589 5.774 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccccc3OC)C3CCCC3)cc2c1 879517 YWVWGZBHUMXGDN-UHFFFAOYSA-N 451.592 5.077 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)N1CCCc2ccccc21 916162 HKTMATUMJIOIKO-UHFFFAOYSA-N 458.587 5.102 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2cccs2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c(C)c1 923409 QIDIOCPHMCRCAV-UHFFFAOYSA-N 480.655 5.523 0 40 JKAB COc1ccc(CN(C(=O)CSc2nc3cc(C)ccc3cc2C)c2ccccc2)cc1OC 932908 JGMYDYQAMVJPAF-UHFFFAOYSA-N 472.610 6.194 0 40 JKAB O=C(c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl)N1CCCC1 997688 YHWWUXFNTWSSIO-UHFFFAOYSA-N 473.680 5.067 0 40 JKAB Clc1ccc(-n2nc3c(N4CCOCC4)nnc(-c4ccccc4)c3c2-c2ccccc2)cc1 1016775 WMNPGNKEFQDBAG-UHFFFAOYSA-N 467.960 5.640 0 40 JKAB CCc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1 1333069 WEZYHVQNYZSJAA-AREMUKBSSA-N 468.532 5.201 0 40 JKAB CCOc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 1365861 VMSXNOAVATVMDB-IBGZPJMESA-N 454.514 5.232 0 40 JKAB Cc1cc(N2CCCC2=O)c(NC(=O)c2ccc(Cl)cc2)cc1NC(=O)c1ccc(Cl)cc1 1425451 BYGXWBZRFLHKKH-UHFFFAOYSA-N 482.367 5.933 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c1C 1465302 BQVZLXALEZUINE-UHFFFAOYSA-N 451.573 5.455 0 40 JKAB O=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2cc(OCc3cccc(Cl)c3)ccc12 1770954 QLYCWQRVNKDCJT-UHFFFAOYSA-N 465.254 7.365 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 2106313 OHULPGHBQKIWGK-NDEPHWFRSA-N 481.592 6.330 0 40 JKAB biogenic O=C(NCc1ccc(Cl)cc1)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1 2130521 HKWJUJBOZCVYRO-UHFFFAOYSA-N 455.901 5.695 0 40 JKAB biogenic CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)Nc5ccccc5C)nnc4c23)CO1 2237066 IRIIGCMFZNQMME-HSZRJFAPSA-N 499.687 5.342 0 40 JKAB CCCCCCOC(=O)c1c(N)n(-c2ccc(OC)c(Cl)c2)c2nc3ccccc3nc12 2389556 HYAUSBSDWMYXLV-UHFFFAOYSA-N 452.942 5.555 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCC(=O)c4ccccc4)n12)C[C@](C)(CC)OC3 2427749 SKNBLVARRWGJGE-DEOSSOPVSA-N 498.699 6.058 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C[C@H](c2ccc(OC)cc2)N3)cc1 2439325 IMGZJOWZFMIFCB-VLRVHMGRSA-N 481.556 5.094 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccc(C(C)(C)C)cc1 2443504 UGIMPVGVLVQXJQ-UHFFFAOYSA-N 473.042 5.964 0 40 JKAB CSc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 2652056 OAYRIMGGBGBRAP-UHFFFAOYSA-N 450.564 5.526 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc(Oc2ccccc2)cc1 2662635 QVJNROICIOTAOM-UHFFFAOYSA-N 497.551 6.048 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3c([nH]c4ccccc43)c2=O)cc1 2720818 HJIWXDBHVVOLOD-UHFFFAOYSA-N 484.581 5.305 0 40 JKAB COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2cccs2)c1 2722595 ONQXFOSSPSZRLH-UHFFFAOYSA-N 465.644 5.997 0 40 JKAB COc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2C)cc1 2752798 NTVSHCNSDAXJFE-UHFFFAOYSA-N 460.533 7.263 0 40 JKAB COc1cc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 3001268 GSBAAHCJIMCZLE-YBFXNURJSA-N 468.292 5.566 0 40 JKAB Nc1c(C(=O)c2ccccc2)sc(Nc2ccc(Cl)cc2)c1-c1nc2ccccc2s1 3243515 VTQDQRJDASOXQU-UHFFFAOYSA-N 461.999 7.235 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)cc(OC)c2)sc(C)c1-c1ccc(C)cc1 3244193 ADFNYMDTRWXKFA-UHFFFAOYSA-N 497.569 5.021 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCCC[C@@H](Sc3ncnc4sc5c(c34)CCCC5)C2=O)cc1 3267542 VDJVDVXIEUIOPH-OAQYLSRUSA-N 493.698 6.181 0 40 JKAB CCN(C(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1)c1cccc2ccccc12 3302661 QJWCMCUVDWXHQX-UHFFFAOYSA-N 455.605 6.101 0 40 JKAB COCCn1c(SCc2csc(-c3ccccc3)n2)nc2sc3c(c2c1=O)CCCC3 3305261 WFDXVCMCITXOCX-UHFFFAOYSA-N 469.657 5.399 0 40 JKAB COC(=O)CCc1c(C)c(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccn12 3305840 JGGYLSWVUDQKOK-UHFFFAOYSA-N 457.370 5.622 0 40 JKAB C[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)N1CCCc2ccccc21 3329007 DYIXIHLCHHCPIE-IBGZPJMESA-N 485.971 5.717 0 40 JKAB COc1ccc(CN2C(=O)/C(=C/c3ccc(OCCC(C)C)c(OC)c3)c3ccccc3C2=O)cc1 3334515 JUAXUCHBDJFFCS-YZSQISJMSA-N 485.580 5.852 0 40 JKAB O=c1/c(=C/c2cccc(Cl)c2Cl)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 3771418 HOAYLMPKDRYONQ-JPFXZVHCSA-N 495.456 5.687 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)C(=O)N(c1ccccc1)c1ccccc1 6177117 IJCBCGBJEQGTTD-NRFANRHFSA-N 492.604 6.485 0 40 JKAB Cc1ccc(N(Cc2nnc(S)n2-c2ccccc2C)C(=O)Nc2ccc(Cl)cc2)cc1 6184031 WFTJAYZVOFDCDF-UHFFFAOYSA-N 463.994 6.065 0 40 JKAB CCOc1ccc(C(=O)[C@@H](CCCC[C@@H](CN(C)C)C(=O)c2ccc(OCC)cc2)CN(C)C)cc1 6600741 CCXYPPLSKXZJFH-UIOOFZCWSA-N 496.692 5.466 0 40 JKAB O=C(c1ccccc1Cl)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 8431557 ANQRRKYSSTVYHH-DCOUKFDISA-N 495.837 8.084 0 40 JKAB CCOc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccc(C)cc2)cc1 8756949 SQCMHNNOGNRQNY-UHFFFAOYSA-N 492.622 5.845 0 40 JKAB Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1 8763360 PFLPRSJGBWWWLB-UHFFFAOYSA-N 457.765 5.756 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)COc1ccc(C2CCCCC2)cc1 8831848 NHKHCFSKDGZJPJ-UHFFFAOYSA-N 456.611 7.337 0 40 JKAB NC(=O)c1c(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)sc2c1CCCCC2 8832479 BLEWMHYFIOXAST-UHFFFAOYSA-N 458.539 5.142 0 40 JKAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccc(NC(=O)c2cccs2)c1 8861527 PRVGBTGIMAXUGI-UHFFFAOYSA-N 457.559 5.238 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)c3)nc2c1 8899662 QOXWSOSQIGLNNV-UHFFFAOYSA-N 487.353 7.386 0 40 JKAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(C)cc1Br 9002286 KIKOYKGINJBXMG-UHFFFAOYSA-N 480.405 5.382 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(COC(=O)CCCSc3ccc(Cl)cc3)cs2)cc1 9128274 RZFSJMXVEZWCSX-UHFFFAOYSA-N 475.035 5.902 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccc(F)cc2F)cc2ccccc2c1Br 9142436 ZQBSIKNVLRFYDF-UHFFFAOYSA-N 451.292 5.016 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)ccc1OCCC(C)C 9161216 VZLXFWUDIWGHJE-MHZLTWQESA-N 498.579 5.988 0 40 JKAB Brc1ccc(-c2nnc(CSc3nc(-c4ccccc4Br)n[nH]3)o2)cc1 9197955 XHNAHPMQUWEQSM-UHFFFAOYSA-N 493.184 5.339 0 40 JKAB COc1ccc(/C=C/c2nc3ccc(Br)cc3c(=O)n2-c2ccccc2OC)cc1 9210722 ANXYLTLRZTWQOL-NTEUORMPSA-N 463.331 5.336 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)c1 9250464 KBACBCXHVJOEPN-UHFFFAOYSA-N 498.988 5.064 0 40 JKAB CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(C)cc1 9295339 RRZZPDIXYISTBN-JWQCQUIFSA-N 485.613 5.126 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1 9375993 XNJANQZMHZUCEI-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(OCc2ccccc2)cc1)N(c1cc(C)on1)C3=O 9452128 LCCHRBGFOSNTRI-SANMLTNESA-N 478.504 5.727 0 40 JKAB C[C@H](Sc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)C(=O)NCc1ccco1 9507487 ZXMZCLMOQAXCRA-IBGZPJMESA-N 474.630 5.917 0 40 JKAB Cc1ccc2nc(NC(=O)CSc3ncnc4c3cnn4-c3cccc(Cl)c3)sc2c1 9517725 QKTNPWWWDNTBCK-UHFFFAOYSA-N 466.979 5.118 0 40 JKAB O=C(CCC(=O)c1cccs1)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 9545855 DRQOMSCBBLFBRT-UHFFFAOYSA-N 483.398 5.457 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN3CCCC[C@@H]3C)cc12 9546409 MTJUAQXHZQBOCH-NZQKXSOJSA-N 464.606 5.038 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9591966 AWKJJTRNCMWNGQ-CQSZACIVSA-N 475.759 6.431 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1 9634975 LDPMXUVODBIHGC-UHFFFAOYSA-N 487.629 5.435 0 40 JKAB CCCC(=O)Nc1ccc(-c2csc(NC(=O)c3cc(OC)ccc3Br)n2)cc1 9712176 HXGQQSXFSLFUTN-UHFFFAOYSA-N 474.380 5.572 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(OCc2ccccc2)cc1 9906345 BGXAMNNCCHYKRA-UHFFFAOYSA-N 464.896 6.065 0 40 JKAB COc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)Nc4cccc(OC)c4)sc3n2)cc1 9910427 SILQSDQTBTWVNF-UHFFFAOYSA-N 471.538 6.075 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1 9951423 NQYWCLGQQJGDPV-UHFFFAOYSA-N 457.534 5.108 0 40 JKAB CCc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccccc23)cc1 9969499 IKPRIXKNRJLJNH-UHFFFAOYSA-N 471.586 5.540 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1OC 9973310 RARJTBZCUWVFJS-PGQWVYTBSA-N 483.779 5.926 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)COc4ccccc4F)cc3)nc2c1 10119816 QWTQUBWLLSJACL-UHFFFAOYSA-N 469.310 5.976 0 40 JKAB Cc1nn(-c2ccccc2)c2[nH]cc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c12 10166783 JPECBQATAFVQSC-UHFFFAOYSA-N 480.368 5.312 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2ccc(Cl)cc2)c(OC)c1 11758413 FSEDPONGDINNGQ-UHFFFAOYSA-N 464.905 5.537 0 40 JKAB CCCCCCc1c(C)c2ccc(OCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(C)c2oc1=O 11866935 WYHIJADFABYGQF-PIKZIKFNSA-N 469.622 5.065 0 40 JKAB biogenic CCN(CC)CCN(C(=O)c1cc2ccccc2cc1OC)c1nc2c(C)c(C)ccc2s1 12140897 VDYSDDMNHGVGGI-UHFFFAOYSA-N 461.631 6.064 0 40 JKAB CC[C@H](C)CCCNc1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)s1 12312302 BLRCTSRFBFPAHB-SFHVURJKSA-N 454.665 5.774 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(c2ccc(Cl)cc2)CC1 12322648 MRGXOHVKDVGJSV-AREMUKBSSA-N 475.976 5.348 0 40 JKAB COC(=O)C[C@@H](C)[C@@H]1CCC2=C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]21C 12371941 QKNHNHZJMQSAHF-LUHRBORWSA-N 474.638 5.382 0 40 JKAB O=C(c1cc(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3n2c1)c1ccccc1O 12546340 IABCGHPXTPTDNL-UHFFFAOYSA-N 455.901 5.008 0 40 JKAB C[C@H]1CN(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)C[C@H](C)O1 12546524 DCECQROJSLRWLM-GOTSBHOMSA-N 497.664 5.993 0 40 JKAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccccc1 12550492 URHREKRVKQJDKV-HHHXNRCGSA-N 450.538 5.245 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)Nc3cccc4ccccc34)C3CCCCC3)n2)cc1 12654173 TUYVPLDPMSTZRD-UHFFFAOYSA-N 456.546 6.265 0 40 JKAB C[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1 12902658 UGFVJCFKAGXEIS-GOSISDBHSA-N 452.510 5.068 0 40 JKAB biogenic Cc1sc2ncnc(N3CCC(C(=O)N(CC(C)C)c4nc5ccccc5s4)CC3)c2c1C 13005475 VJZQXMDOQSZJSB-UHFFFAOYSA-N 479.675 5.823 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1c(Cl)cccc1Cl)CC2 13071138 XSMOIVZWSTWZFM-RUZDIDTESA-N 471.384 5.597 0 40 JKAB C[C@H](OC(=O)COc1cccc2c1OC(C)(C)C2)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 13098357 ZWVLUNVPHVYSQQ-LBPRGKRZSA-N 471.859 5.022 0 40 JKAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(-c2ccc(Br)cc2)nc2ccccc12 13098848 AQNVOSAREQJEIB-UHFFFAOYSA-N 485.337 6.185 0 40 JKAB COc1ccc(CCN(CC(=O)Nc2cc(C)ccc2C)CC(=O)Nc2cc(C)ccc2C)cc1 13131464 VFLJWROQTMSRNT-UHFFFAOYSA-N 473.617 5.051 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13134519 HOLFOCUCCOPCPK-ZDUSSCGKSA-N 492.910 6.319 0 40 JKAB CCc1nc2ccccc2c(C(=O)O[C@H](CNS(=O)(=O)c2ccc(C)cc2)c2ccccc2)c1C 13150212 JPDPUBGKHIDYFI-AREMUKBSSA-N 488.609 5.291 0 40 JKAB O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)[C@@H]1COc2ccccc2C1 13362370 NGGAGCUZBCBZBX-AWEZNQCLSA-N 452.885 5.596 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2OC)C(=O)Cc2cccs2)c1 13497944 OQJDAUQFBHFAJX-MHZLTWQESA-N 492.641 5.137 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1 13498147 RZFVSKBKOYDPRR-XMMPIXPASA-N 470.997 5.916 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499277 IMOOOUWRVFBUKV-RUZDIDTESA-N 490.627 5.651 0 40 JKAB CCCCCOC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13616085 CULLKSFBUVAFPV-LEABRGHYSA-N 465.549 5.430 0 40 JKAB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 13770680 RWOJXXMELXBCQV-PFBJBMPXSA-N 486.568 5.234 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)c1c(ncn3nc(-c4ccncc4)nc13)O2 13815909 KBMBZUNNLALHFQ-QFIPXVFZSA-N 491.942 5.620 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(Cc2ccccc2C)c1-c1ccc(OC)c(OC)c1 13960509 CPCHUAJBLIDFOL-UHFFFAOYSA-N 472.585 6.171 0 40 JKAB Cc1cc(-c2ccc(NC(=O)c3cccc(Cl)c3)c(C)c2)ccc1NC(=O)c1cccc(Cl)c1 13988756 KJSHECCSJNFQLA-UHFFFAOYSA-N 489.402 7.782 0 40 JKAB CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2)CC1 14277244 SIAZPIDLPBLYOM-UHFFFAOYSA-N 489.428 5.132 0 40 JKAB O=C(Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1cccc(I)c1 14277700 HVJZAIIHGHRSTH-UHFFFAOYSA-N 473.701 5.740 0 40 JKAB CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)CC1 14279321 IERDHOAWZTYLMI-VQHVLOKHSA-N 484.383 5.574 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccc(F)cc2)cc1 14412304 RZYLRTKGRCMYCR-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB O=C(c1ccco1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 15906230 CEPFZRWJILDVEY-DTKUHUSLSA-N 451.353 7.023 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 16037218 ARQAOKHKESWEHY-LIONHTAISA-N 468.940 5.047 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)N3CCCCCC3)n2[C@H](C)c2ccccc2)cc1 16043670 DRKREDKSXLXKHO-OAQYLSRUSA-N 478.662 5.524 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)N1CCCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 16399335 GYUVMDLDARVZEL-UHFFFAOYSA-N 474.405 5.496 0 40 JKAB O=C(CCSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 16491633 YAIYXCIBAUKUBB-UHFFFAOYSA-N 491.432 5.371 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3c(C)cccc3C)nccn2n1 16842394 BFOZGSSIYSSFOR-UHFFFAOYSA-N 460.603 5.923 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C)cc3C)CC2=O)cc1 16902793 BQDBECBLIMCRBX-ILBGXUMGSA-N 483.612 5.176 0 40 JKAB COc1cc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc(OC)c1OCc1ccccc1 16961797 YJHNXGBRWCVPSU-UHFFFAOYSA-N 485.565 5.911 0 40 JKAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccc(OCc2cn3ccccc3n2)c1 17639785 CVMCECZJWPUGOM-UHFFFAOYSA-N 478.556 5.151 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(C)c(Cl)c2)cc1 19856434 WSPFTCPGNSMZIR-UHFFFAOYSA-N 485.049 6.223 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2)c1 20040681 SFAUSHKZYGYAND-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccc(OC)cc1 20108878 WEMBMFXFJZBHRO-QHCPKHFHSA-N 466.603 5.302 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)N[C@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20169079 SYKCIMAIDSLIPV-OAQYLSRUSA-N 476.920 5.478 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(CSc4ccccc4)cc3)c2)cc1 20456341 KJTPHONHHNJFSR-UHFFFAOYSA-N 479.645 7.760 0 40 JKAB Cc1ccc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 20495424 LZNWDGKFBAUNGJ-KRWDZBQOSA-N 483.461 5.029 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2c(-c3ccccc3)csc2n1)c1ccco1 20583306 LJLWBDMYPJMVID-UHFFFAOYSA-N 459.552 5.561 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1Cl 20610841 WYGZEFOYSDJATP-UHFFFAOYSA-N 479.323 6.248 0 40 JKAB CCCCn1nnnc1NCc1cc(Br)ccc1OCc1ccccc1Cl 22109601 SKUMUJGNYBBBOV-UHFFFAOYSA-N 450.768 5.080 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1C 22540016 HXVLXONZCQXRNW-ROUUACIJSA-N 483.461 5.197 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 22707419 NADULPHVNVLLSU-MRXNPFEDSA-N 471.384 6.777 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccccc2CSc2nc(C)cs2)c1 24775609 GSWXXZDKKXPCCT-NRFANRHFSA-N 454.617 5.738 0 40 JKAB COc1ccc(CNC(=O)[C@@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)cc1 25387974 CAOPNKPJCIYOQF-LJQANCHMSA-N 492.689 6.163 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2csc(-c3cccs3)n2)ccc1C 28025778 IDSBFQRKZJUIDS-UHFFFAOYSA-N 499.639 5.171 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(C)cc2C)CC1=O 31903482 AYEYBZGOEAGTOA-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@](C)(CO)CC[C@]3(C(=O)O)CC[C@]21C 33986141 CZWBKSDPBWNHGO-BYYVOJIASA-N 472.710 6.206 0 40 JKAB biogenic,in-vitro Cc1ccc(NC(=O)CSc2ncnc3nc(N4CCC[C@@H](C)C4)sc23)c(Br)c1 35533724 FVSBWDHUCUEIGN-CYBMUJFWSA-N 492.468 5.124 0 40 JKAB Cc1ccccc1[C@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccccc1 36067585 GQSIXBDSDRNJKE-YADARESESA-N 471.022 5.017 0 40 JKAB CCOc1ccc(COc2cccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)c2)cc1OCC 36611516 FCSPSGYOCRBCGT-UHFFFAOYSA-N 476.598 5.907 0 40 JKAB Cc1cccc(N(C)C(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)c1 57472708 RPYMGFAQMQNJHJ-UHFFFAOYSA-N 463.990 5.162 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccsc3)c(-c3ccsc3)n2)cc1 57742471 DDYLRDIEUBDHBY-UHFFFAOYSA-N 466.613 5.652 0 40 JKAB CC(C)(C)c1ccc(NC(=O)Nc2ccc(Cl)c(NC(=O)Nc3ccc(C(C)(C)C)cc3)c2)cc1 59461480 KVKPIJZQJHDKBS-UHFFFAOYSA-N 493.051 8.223 0 40 JKAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCc3ccccc3Cl)sc2c1 59478029 UQWUMXVDXAFAAL-HZPDHXFCSA-N 461.008 6.072 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1 67217638 VWVDTIKTDQEKIQ-UHFFFAOYSA-N 477.945 5.418 0 40 JKAB COc1ccccc1Cn1c(SCc2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 67258453 UPMUKRRMJBUPAF-UHFFFAOYSA-N 456.489 5.765 0 40 JKAB COc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(OC)c1 67258923 NSBFQFLVEMXCHD-UHFFFAOYSA-N 472.488 5.714 0 40 JKAB O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1cc2ccccc2c(=O)[nH]1 71842118 XMCUKUNBTPGBTP-UHFFFAOYSA-N 451.404 5.052 0 40 JKAB O=S(=O)(Cc1ccccc1)N1CCC[C@@]2(CCCN2CC(c2ccccc2)c2ccccc2)C1 96214611 PXDOZVQEEAQSSM-LJAQVGFWSA-N 474.670 5.279 0 40 JKAB O=C(NC(=S)Nc1ccc(C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)cc1)C12CC3CC(CC(C3)C1)C2 100811927 MBPWILNDAHDNHM-ZARCHGGVSA-N 464.675 5.299 0 40 JKAB Clc1ccc(C2=C[C@@H](c3ccc(Cl)cc3)n3nc(-c4ccc(Cl)cc4)nc3N2)cc1 100880761 PVBXLBIGTXUAJN-NRFANRHFSA-N 453.760 6.961 0 40 JKAB C[C@@H](NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2)c1ccccc1 101192415 DKNGMEDSYHMMPF-FMEYXAORSA-N 493.327 5.797 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1OC 102328606 PRMWWNRKXKTDIJ-VUHPKUFZSA-N 467.591 5.528 0 40 JKAB O=S(=O)(c1ccc(-c2cs/c(=N/c3ccccc3)n2CCc2ccccc2)cc1)N1CCCC1 102788446 DFTWXBTZHXSYFC-BYYHNAKLSA-N 489.666 5.476 0 40 JKAB CCCCc1ccccc1NC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2 102834270 KCNCZYWGUPJFNL-PQJGELLGSA-N 457.416 5.317 0 40 JKAB C[C@@H]1CCCN([C@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C1 102894470 UHJGTBYSGKAYCJ-SJKOYZFVSA-N 463.390 5.885 0 40 JKAB C[C@@H](OC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 103137767 XTBMCOLDTIABGZ-NEWSRXKRSA-N 476.598 5.153 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)NC(=S)N(c2ccccc2)[C@@]1(O)C(F)(F)F 103256303 HGLCUJPNKOOZOT-JTAQYXEDSA-N 490.934 5.526 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OC(=O)c1ccc(F)cc1 106701816 OPEDVOVPDVZAFA-IWIPYMOSSA-N 491.540 5.989 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)c(Br)cc1O 106726002 CAYUVQMXHVOYMO-APSNUPSMSA-N 499.180 5.162 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C(=O)N1CCOc1ccccc1 106759628 NGIGXHIOFSGXPA-XHPQRKPJSA-N 484.577 5.836 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1ccc(C)cc1 106975300 XVLZIWIPDSMATI-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB COc1ccc(NCc2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)cc1 107016719 XQWKJVGTNQJRCB-UHFFFAOYSA-N 462.771 6.311 0 40 JKAB CCCOc1ccc(NC(=O)CC(C)(C)CC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 199410953 NDQRMEIEPXQDPR-AOXVDABRSA-N 454.655 5.941 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1Cc1ccc(F)cc1Cl 215132461 XZDNOIZUQKJJJD-WSDLNYQXSA-N 453.922 6.295 0 40 JKAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 216485776 DCJFWFNFVBKQQS-QFIPXVFZSA-N 492.519 5.611 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222549959 ZNHQPECMFGZEDS-HHHXNRCGSA-N 460.593 5.089 0 40 JKAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C)c1ccc2c(c1)CCCC2 223069619 AFEKMYMUHPGFPR-SANMLTNESA-N 468.663 5.320 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1C1CCCCC1 223108704 ZOBFUJDTECFPEO-GOTSBHOMSA-N 481.463 5.940 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1Cl 223223927 KEWIXJCULRJMJG-RUZDIDTESA-N 483.439 5.621 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)c(Br)c1 223245241 UYGPESWMJXWBDM-XZOQPEGZSA-N 499.478 5.337 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 223361600 SFABMMPQBZTGPO-QGZVFWFLSA-N 499.866 6.139 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 223797324 QRGPNYSSUOFZQT-QHCPKHFHSA-N 461.071 5.854 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 223902596 ICGMXXCSFWELOY-OAHLLOKOSA-N 483.823 5.502 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)cn2)C1 223978858 DTEWMYWSDRCLGS-RTBURBONSA-N 457.087 6.016 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)cc1 224199356 BCAKYVVOZZXUFL-RPBOFIJWSA-N 457.624 6.620 0 40 JKAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NCC(C)C)cc1 224201034 KBZNYEAWMYUHQG-JOCHJYFZSA-N 485.628 5.078 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224284386 SLMXDWOQEPHFNV-HHHXNRCGSA-N 491.075 6.136 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224288224 AJWZNALUGMQLPV-SANMLTNESA-N 477.048 5.746 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 224323423 SGBNZFYPNUADTE-HSZRJFAPSA-N 457.014 5.202 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 224375924 CWFOCTVONXSKNB-RUZDIDTESA-N 497.466 6.091 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3)c(Cl)c2)cc1 224403570 UBGDCUQLVUKVAC-UHFFFAOYSA-N 463.386 5.075 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224632915 WKQHZLFNZYMVGW-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224811731 UTJZXWGEDHVYJQ-WJOKGBTCSA-N 496.695 6.189 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224812878 HWFZLDHSRBWKGL-MHZLTWQESA-N 493.047 5.500 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 224831992 RMBORYQCJVPUIC-HSZRJFAPSA-N 463.449 5.814 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 224879367 CCHSUCAHCOOALO-QHCPKHFHSA-N 477.070 5.161 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C/C=C/c2ccccc2)CC1 224966359 OBXQDMPCXOYYHV-RMKNXTFCSA-N 483.999 6.133 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 225342019 HVWXXPYXPHQIKF-HHHXNRCGSA-N 460.593 5.233 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 225611061 BLFDKXUCGAGOHP-AREMUKBSSA-N 479.020 5.194 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 225631143 ICNHZBMTELONDH-JXFKEZNVSA-N 451.394 5.094 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225650469 UNXJYGFSCXIROD-ZDUSSCGKSA-N 476.231 5.785 0 40 JKAB Cc1ccccc1[C@@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)C(C)C 225761726 RVNHDFGEKCOBRP-SANMLTNESA-N 458.671 7.207 0 40 JKAB COc1ccc(-c2cc3ccccc3n2C[C@H](O)CN(Cc2ccccc2)[C@H]2CCCC[C@H]2O)cc1 245228701 CPUSEDMZFOPLDE-YHHKDRGWSA-N 484.640 5.484 0 40 JKAB CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H]2C(=C(C)CCC2(C)C)[C@@]23CC[C@@](C)(C2)C(=O)C[C@@H]13 247859817 FKMMWCMRFJRLIO-LQFQXTSXSA-N 464.602 5.676 0 40 JKAB biogenic,in-vitro CCNC(=O)N1C[C@@]2(CC[C@@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)OC1(C)C 253530318 AUHGSFJWFOFKRZ-JRMZZVOVSA-N 472.670 5.229 0 40 JKAB biogenic CCN(CC)c1ncc(CN2CCC(c3nc(C(C)(C)C)ncc3-c3cc(C)no3)CC2)s1 257248649 JEPSTNFUFZZJSK-UHFFFAOYSA-N 468.671 5.420 0 40 JKAB Cc1nc2cc(CCC(=O)N3CCCC[C@H]3c3n[nH]cc3-c3ccc(C(F)(F)F)cc3)ccc2[nH]1 257267510 MHPKGAQEZMREFW-QHCPKHFHSA-N 481.522 5.967 0 40 JKAB Cc1cc2ncn(CCC(=O)N3CCC[C@H]3c3cccc(-n4ccnc4C(C)C)n3)c2cc1C 257293653 QQOFNQOMTBYUBT-QHCPKHFHSA-N 456.594 5.111 0 40 JKAB COc1cc(CCc2nc(CC(C)C)c(-c3ccccc3F)cc2C(=O)O)cc(OC)c1OC 257317045 VIDLFPPTUABSTG-UHFFFAOYSA-N 467.537 5.595 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 408547536 ZLJLDEVZDTULOK-HHHXNRCGSA-N 454.551 5.973 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3C)ccc2Cl)cc1 408548128 POJLBJLFEVBEFL-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CCCCOc1ccc(C(=O)/N=c2\sc(CCC)c(-c3ccc(Cl)c(Cl)c3)n2CC)cc1 408560843 FGOKTQBPCGSBNS-FVDSYPCUSA-N 491.484 7.416 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)ccc21 408617596 HGWFJKXYQCDDFD-UHFFFAOYSA-N 490.412 5.526 0 40 JKAB CCCc1nc(S/C(=C\c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)C(=O)O)n[nH]1 408631365 HYKCYLKVKYJWIH-BKUYFWCQSA-N 450.539 5.426 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)Nc1ccc(F)cc1 408651440 AYSLXLPYWCRVFN-FQEVSTJZSA-N 498.510 5.306 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3CC(C)=CC[C@H]3C2=O)cc1 408676032 COEZMMBOVFGWRW-GGAORHGYSA-N 474.557 5.132 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408689565 YQCATLVSHPTLHR-UKPHBRMFSA-N 479.791 5.625 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccccc3C)n2)cc1C 408695704 SHELQXMSCDTPQA-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nc2-c2ccccc2)c1C 408696351 AELWQICDBCVTPH-UHFFFAOYSA-N 490.357 5.353 0 40 JKAB Cc1ccc(N(C)C(=O)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1C 408735734 WDJVMAVMXARKIS-UHFFFAOYSA-N 458.565 7.249 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)S1 408806939 CJKZHYNKMDOIMZ-UHFFFAOYSA-N 478.981 5.429 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1Cl 409018503 HOIUHRFSMHOKJW-ZTPSMGMTSA-N 454.350 6.546 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)NC3CCCC3)c3c(CC)cccc23)C1=O 409127030 INGBFJSWTPRATH-STZFKDTASA-N 453.608 5.099 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 409130862 VEPAIKOITDGHPB-UHFFFAOYSA-N 466.603 5.017 0 40 JKAB Cc1ccc(OCCn2cc(/C=C3\SC(=O)N(C(C)C)C3=O)c3cc(Br)ccc32)cc1 409131603 WFLRJIGUBFXFHR-UUYOSTAYSA-N 499.430 6.236 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2CC)cc1 409155886 DUKFQEPOLCJQCT-SFHVURJKSA-N 452.624 5.855 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2)N1CCC(Cc2ccccc2)CC1 409177747 IGCDPHXZUJHHEV-JGUAGLQBSA-N 476.664 7.078 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)OC(c4ccccc4)c4ccccc4)cc3C2=O)cc1Cl 409182204 JCDPDHKLUKNEKY-UHFFFAOYSA-N 481.935 6.395 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1O[C@H](C)CC 409209368 DXACMJZNJALXMO-OTGIAGGSSA-N 466.386 6.810 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 409345856 KFLLVGNZFUKFOG-UHFFFAOYSA-N 484.984 5.862 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@@H](C)Oc1ccccc1 409351830 ZLNOLFDDOIYDGZ-MRXNPFEDSA-N 489.439 5.548 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O 409376220 WBHSXZWHPFDUHM-MDBUFAAASA-N 462.930 5.331 0 40 JKAB COc1cc(CN2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCn1ccnc1C 585271137 KCCPHCLHHJYBKD-GDLZYMKVSA-N 493.648 5.038 0 40 JKAB Cc1ccc(CNC(=O)CN2CCCC(C)(C)COc3ccccc3Oc3ncccc3C2)cc1 643575795 PHMULCDFOZYBBY-UHFFFAOYSA-N 473.617 5.500 0 40 JKAB Cc1nc(C[C@@H]2CCCN(C(=O)c3cccc(F)c3Cl)C2)cc(Nc2ncc(C)s2)n1 2037836202 RYORTUHKIJMRNT-HNNXBMFYSA-N 459.978 5.181 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)c1 878117 XUBAVLZXCVTQKG-UHFFFAOYSA-N 492.988 5.433 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccccc1 1331770 ANYQXPKQPBUCFK-SANMLTNESA-N 458.558 5.521 0 40 JKAB COc1ccc(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 1364933 IVJVPEIZAWRPHR-AREMUKBSSA-N 480.605 5.662 0 40 JKAB CC(C)(c1ccc(OC(=O)c2ccccc2O)cc1)c1ccc(OC(=O)c2ccccc2O)cc1 1698910 HEIPCDMHAQLHKV-UHFFFAOYSA-N 468.505 5.862 0 40 JKAB Cc1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc3c2)cc1 1770969 JLVILTAYKZNBJG-UHFFFAOYSA-N 458.819 6.660 0 40 JKAB biogenic COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 1839050 ABKCZSSIGQNYNS-BJMVGYQFSA-N 483.328 6.119 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CCCC2 2091995 CTLGWJHSIHJEMW-QFIPXVFZSA-N 451.613 6.276 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(Br)cc2)sc(C)c1-c1ccc(F)cc1 2107931 ZFFJBEZKDOKFAI-UHFFFAOYSA-N 492.366 5.819 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)/C=C/c2ccccc2)cc1OC 2114844 RPBJCYRMZMIHEU-ZHACJKMWSA-N 484.552 5.512 0 40 JKAB biogenic COc1cc([C@@H]2Nc3ccc(C)cc3[C@H](OC(C)=O)C2(C)C)ccc1OCc1ccc(F)cc1 2138584 NVUUNQDCWDDUTP-SVBPBHIXSA-N 463.549 6.519 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1 2242068 QXDJLNQQIVSLBF-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2SC(F)(F)F)cc1 2298594 UGBWNSRQKVUPKQ-UHFFFAOYSA-N 490.532 6.095 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccc(Cl)cc4)nn32)cc1 2367379 FUCHBSHAJAKLRM-GEEGQQTBSA-N 485.975 5.738 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccccc2)s1 2417150 AISCNTWEPASETC-LJQANCHMSA-N 496.386 5.355 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1OC 2418994 UTFTWFJHOLDULU-HXUWFJFHSA-N 497.960 5.154 0 40 JKAB CCCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccc(OC)cc4)ncnc32)cc1 2715270 LZTKTGBMTJDUBN-UHFFFAOYSA-N 464.569 6.497 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1 3260272 GHBKXMGGJRLYEA-UHFFFAOYSA-N 491.927 5.438 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1)c1ccc(Cl)s1 3328176 DTBHMUFBRFNXPF-UHFFFAOYSA-N 451.360 5.543 0 40 JKAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)Nc1nc(-c2cc(C)c(C)cc2C)cs1 3337385 LFTMOMWZWRMWQB-FQEVSTJZSA-N 483.659 5.234 0 40 JKAB Cc1ccc(C)c(-n2c(S[C@@H](C)C(=O)c3ccc(F)c(F)c3)nnc2-c2cccc(Cl)c2)c1 3342601 VENWKTFXHRTRGA-INIZCTEOSA-N 483.971 6.846 0 40 JKAB Cc1cc(Br)ccc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3346931 QYSGBIYFIZQLMR-UHFFFAOYSA-N 489.357 5.344 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc2ccccc2c1=O 3348472 XBNUCBAQVRQHLF-UHFFFAOYSA-N 470.381 5.732 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)C(=O)NCCC1=CCCCC1 3365423 QYSGINGJOWYASV-SFHVURJKSA-N 482.049 5.586 0 40 JKAB COc1ccc(C)cc1-n1c(SCCSc2ccc(C)cc2)nc2sc(C)c(C)c2c1=O 3443650 OYPAFXRIYLPCED-UHFFFAOYSA-N 482.696 6.574 0 40 JKAB CC[C@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3ccccc3)n(-c3ccccc3)c(=O)c21 3771750 CKOJDUPPUSSMAO-GDLZYMKVSA-N 481.621 5.854 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1cc(C)c2ccccc2n1 6159205 NCGLPTCBTLWAJT-UHFFFAOYSA-N 497.041 6.833 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)c2)cc1 8384433 KDAMEUNYCAAQEY-UHFFFAOYSA-N 483.476 5.099 0 40 JKAB COc1ccc(-n2c(SCCc3ccccc3)nc3sc4c(c3c2=O)CCc2ccccc2-4)cc1 8453415 JITMFFWKRLDQLN-UHFFFAOYSA-N 496.657 6.556 0 40 JKAB CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)[C@H]1CC(C)=C(C)C[C@H]1C(=O)O 8454851 HBRNVJPGPIDHOC-YTQUADARSA-N 455.576 5.462 0 40 JKAB Cc1ccc(C)c(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)c1 8752961 HFWOMPCKOWBYJU-QHCPKHFHSA-N 480.612 5.615 0 40 JKAB C[C@@H]1CCCCN1C(=O)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8766651 UQGKCNRMJZFWHR-UYAOXDASSA-N 464.009 5.466 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1 8831469 BZMPFIQRMHGTJS-MDWZMJQESA-N 463.559 5.190 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nc2c1 8832799 CHHXXBFCFNEFNC-UHFFFAOYSA-N 485.653 6.720 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C)C(=O)Nc1ccc(Oc2ccccc2)cc1 8895834 MXXLDRYCWMCGGZ-MRXNPFEDSA-N 450.589 5.379 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1Cl 8902034 WLZZQGMVUMZWFD-UHFFFAOYSA-N 490.412 5.278 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3cccs3)s/c(=N\c3ccccc3)n2Cc2ccco2)cc1 9065380 YQEJGOZPLUQZRF-RQZHXJHFSA-N 471.607 6.713 0 40 JKAB CCOc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccc(OC)cc3)n2)cc1 9185133 RFDBSOYZTCLPRL-UHFFFAOYSA-N 499.596 5.608 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)CC1 9192296 QQQPHKIGKPCOFR-UHFFFAOYSA-N 455.602 5.152 0 40 JKAB Cc1c(CC(=O)NCCc2ccc(F)cc2)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 9199233 BZTJKIQECZPJKJ-UHFFFAOYSA-N 487.502 6.003 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)n1 9211020 SSIDJGSCDMDBJY-HXUWFJFHSA-N 481.733 5.662 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc(C)cc(C)c1C(=O)Nc1ccccc1OC 9250153 GRMOLUHWSXEWRX-UHFFFAOYSA-N 485.993 5.352 0 40 JKAB Cc1cccc(NC(=O)CSc2ncnc3c2sc2nc(-c4ccccc4)c4c(c23)CCC4)c1 9273055 UAMWDRJQKJOJHR-UHFFFAOYSA-N 482.634 6.434 0 40 JKAB CCCn1c(NC(=O)CSCc2nc3scc(-c4cccs4)c3c(=O)[nH]2)nc2ccccc21 9285064 PLIXKYOYNKUKLS-UHFFFAOYSA-N 495.655 5.345 0 40 JKAB O=C(COC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(F)cc1)Nc1ncc(Cl)cc1Cl 9396650 NKTNDRHAQQDHSG-UHFFFAOYSA-N 496.709 5.229 0 40 JKAB Cc1c(NS(=O)(=O)c2ccc(Br)cc2)cccc1-c1nc2cccnc2s1 9403984 JGKGQCCORFFHRA-UHFFFAOYSA-N 460.378 5.230 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)Cc3c(C)c4cc5c6c(oc5cc4oc3=O)CCCC6)c2c1 9409745 BBNDPZJEEDJBJV-UHFFFAOYSA-N 484.552 5.118 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc1 9426130 FRHKTXXSZVIUGZ-MRXNPFEDSA-N 494.016 6.761 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C2CCCCC2)cc1OC 9443756 IZYWWCRXGIGDCZ-UHFFFAOYSA-N 480.634 5.815 0 40 JKAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2SCc2ccccc2)C1=O 9459989 VZWPTZFZFSEFOP-GDLZYMKVSA-N 495.604 5.538 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1ccccc1Br)oc1ccccc12 9633398 YFPVBEQUSGQNHM-CYBMUJFWSA-N 468.303 5.541 0 40 JKAB CCc1ccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccccc23)cc1 9829936 HEIZXOMZKROWGS-UHFFFAOYSA-N 457.559 5.033 0 40 JKAB COCc1c(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)sc2cccc(F)c12 9985817 CDLPQUTUJVXULJ-UHFFFAOYSA-N 450.417 5.039 0 40 JKAB O=c1[nH]c(CSc2nnc(NC[C@@H]3CCCO3)s2)nc2scc(-c3ccc(Cl)cc3)c12 10028713 RQHLBHKKFAGRLU-ZDUSSCGKSA-N 492.051 5.040 0 40 JKAB COc1ccc2sc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccc(C)cc3)nc2c1 10218648 SUIYSICNXNDJMU-UHFFFAOYSA-N 494.638 5.401 0 40 JKAB Cc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3cccc(Cl)c3C)n2)cc1 10318043 UGYQTLRWJRZWHN-UHFFFAOYSA-N 474.977 5.942 0 40 JKAB Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c(C)c1 10691853 HUHJPEOHGZDYJF-UHFFFAOYSA-N 469.434 5.099 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1SCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 11198030 UINMHDRKXBKKGX-UHFFFAOYSA-N 472.618 5.205 0 40 JKAB CC(C)Oc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 12192972 HEJXLZCSBLFZDX-ILBGXUMGSA-N 463.375 6.479 0 40 JKAB CC(C)Oc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1 12401646 YDVJFBKPEILNCT-GOSISDBHSA-N 461.992 5.496 0 40 JKAB CCc1cc(C)cc(OCc2nnc(SCC(=O)NCCc3ccccc3)n2-c2ccccc2)c1 12413196 AKGHJBPYXCUUMP-UHFFFAOYSA-N 486.641 5.168 0 40 JKAB Cc1cccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2ccccc2Cl)c1C 12474001 REBLVRDCXDZTPB-UHFFFAOYSA-N 496.011 6.020 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(CCc2ccccc2C)C(=O)c2ccco2)c1 12479181 IHCIUQJGFLLEOW-MHZLTWQESA-N 474.601 5.472 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccccc3)nn2C(=O)c2ccccc2Cl)c1 12484791 DSWKJOXVUHIOMZ-UHFFFAOYSA-N 476.989 5.635 0 40 JKAB CCCCN(C(=O)CSCc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)[C@H](C)CC 12585586 JOLWGYOSNADELU-OAHLLOKOSA-N 461.628 5.451 0 40 JKAB CCOc1ccccc1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(OC)cc3)c2c1N 12659662 CLNMDDAKWRQZCK-UHFFFAOYSA-N 495.604 6.872 0 40 JKAB COc1cc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)cc2)cc(OC)c1OC 13026267 RRGFUMOERCGGCX-RUZDIDTESA-N 492.572 5.061 0 40 JKAB CCOc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1 13026609 HUFRYQMWYJTXEE-RUZDIDTESA-N 462.546 5.134 0 40 JKAB Cc1ccccc1-n1c(Sc2nc(-c3cccs3)nc3ccccc23)nc2ccccc2c1=O 13028284 BBHACOJPXGLKNU-UHFFFAOYSA-N 478.602 6.517 0 40 JKAB COc1cccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SCC(=O)N2CCC(C)CC2)c1 13038354 IBKAWPLOQTXFPE-PCLIKHOPSA-N 491.657 5.554 0 40 JKAB CN(CC(=O)Nc1ccccc1Cl)Cn1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1=S 13097585 HYQGLSZFMPCUBV-UHFFFAOYSA-N 498.439 5.905 0 40 JKAB Cc1cc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)c(C)n1Cc1ccco1 13145454 OPNBCFVQJYXTEH-UHFFFAOYSA-N 456.542 5.603 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13499028 SZROGXUMJYBPSS-AREMUKBSSA-N 476.669 5.779 0 40 JKAB COc1ccc2c(c1)c(C(=O)CSc1nnc(-c3cccs3)c(-c3cccs3)n1)c(C)n2C 13566475 GGYOEXLRKPWEIZ-UHFFFAOYSA-N 492.651 6.112 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccs3)c(-c3cccs3)n2)cc1C 13566478 RRUFIRRAFGSRGU-UHFFFAOYSA-N 466.613 5.570 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCCc4ccccc43)ccc2Cl)c1C 13647107 KEKWPCYLBIDHDJ-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB C[C@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 13668997 SIWGYZFVODJPAZ-IBGZPJMESA-N 450.604 5.300 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@@H]3c2ccccc2)cc1OC 13811222 XMRFZMJXGOJPEQ-CLJLJLNGSA-N 498.608 5.886 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C 14069893 DMUYTPBUZDBFDS-UHFFFAOYSA-N 457.770 5.182 0 40 JKAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N(C)Cc1ccc(Cl)cc1Cl 14126153 ZREHQHSZWLPEMP-UHFFFAOYSA-N 476.429 5.269 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1OCc1ccccc1 14131946 GBJYEDBLLATFAN-WPWMEQJKSA-N 481.573 6.664 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C)c(Cl)c3)ccc2Cl)c1 14153854 KZZGMZMDKMZSCV-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 14155447 MQJMOLYERWINMR-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(-c2ccccc2)cc1 14270790 WUSMNMWWLTXSSK-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5cc6ccccc6oc5=O)cc4)cc3)nn12 14279016 SLNZUNMKFQIASJ-UHFFFAOYSA-N 479.521 5.187 0 40 JKAB C/C=C/C(=O)OCC(=O)N(c1nc(-c2ccc(C)cc2)cs1)c1c(C(C)C)cccc1C(C)C 14358893 UHUCEGNKUXXYMM-VQHVLOKHSA-N 476.642 7.149 0 40 JKAB COc1ccc(C(=O)Nc2ncnc3oc(-c4ccco4)c(-c4ccco4)c23)cc1Br 15228289 XMKXBESTOCCNAR-UHFFFAOYSA-N 480.274 5.766 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(-c4nc5ncccc5o4)c3)o2)cc1Cl 16346771 HBTSPBACIKNURS-ZRDIBKRKSA-N 455.901 6.764 0 40 JKAB C[C@@H](NCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12)C12CC3CC(CC(C3)C1)C2 16576099 VAZGFFYCMXRIAG-UERHPDGWSA-N 460.061 7.767 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)C(Cl)(Cl)Cl)ccc3o2)cc1 16691939 FUBFPPYCAYXKPL-UHFFFAOYSA-N 458.754 5.077 0 40 JKAB COc1ccc2ncc(COC(=O)NC3CCCCC3)c(COC(=O)NC3CCCCC3)c2c1 16940925 NNCFTDCCYYLYPC-UHFFFAOYSA-N 469.582 5.361 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)Nc5nnc(SCc6ccccc6F)s5)(C4)C2)C3)cc1 18258127 OKHZTDFCPAEKDF-WANOEJIPSA-N 493.673 6.755 0 40 JKAB CCOc1ccc([C@H](c2cc(CC)sc2NC(=O)c2ccccc2)N2CCN(C)CC2)cc1 19880671 NDNGBYUFUUEBQM-RUZDIDTESA-N 463.647 5.298 0 40 JKAB COc1ccccc1N1C(=O)CS[C@H]1c1ccc([C@H]2SCC(=O)N2c2ccccc2OC)cc1 19927408 YXUSTSCUJJEKDZ-WMPKNSHKSA-N 492.622 5.261 0 40 JKAB CC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(Nc3ccccc3C(=O)N2c2ccccc2)S1 20161580 FDXOLNFFSGPSMP-QHCPKHFHSA-N 493.386 5.289 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c2ccccc2)cc1 20490926 AGVXNBRDCVMDHA-MUUNZHRXSA-N 484.621 5.932 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CCCCC3)sc2n1)c1cccc(F)c1 20583154 SJDMPTKCEIWPSC-UHFFFAOYSA-N 494.617 5.882 0 40 JKAB CCOc1ccccc1NC(=O)c1nnc2c(-c3ccc(Br)cc3)c(CC)nn2c1C 20672887 AWHQCSIICMVSHG-UHFFFAOYSA-N 480.366 5.076 0 40 JKAB COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccc(C)cc3)n2)cc1 21314532 FGUGCWCWNJWCEK-UHFFFAOYSA-N 470.554 5.104 0 40 JKAB COc1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)cc2-c2ccc(OC)c(OC)c2)cc1 22567982 KCKLSSMNTNDYJT-UHFFFAOYSA-N 460.530 5.308 0 40 JKAB C[C@@H](NC(=S)Nc1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182396 LJUKHFNMUDXQPA-JPYJTQIMSA-N 454.640 5.126 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2Cl)cc1C 27020018 RNRJMPBYCQAQEU-ZOBSEURRSA-N 473.960 5.353 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C/c3cc(C(=O)O)c4cc(Br)ccc4n3)o2)cc1 28356390 LGXSJRBMIQYFNC-CMDGGOBGSA-N 492.325 6.303 0 40 JKAB COc1cc(C[C@@H]2c3cccc(Oc4ccc(C)cc4)c3CCN2C)ccc1Oc1ccc(C)cc1 31720532 HPCZXESYHGOMBO-GDLZYMKVSA-N 479.620 7.668 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4cc5ccccc5o4)ccc3o2)cc1Br 32115806 RKTFFLBDDNGVFQ-UHFFFAOYSA-N 463.287 6.264 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 33325476 CGPHINGOVZUVKC-SFHVURJKSA-N 479.583 5.016 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3c(C)cccc3C(C)(C)C)cc1)=NCC2 33428841 ZBHOUZOEFKZXDJ-UHFFFAOYSA-N 485.628 6.542 0 40 JKAB O=c1c2c(ncn1Cc1ccccc1Cl)c1cc(F)ccc1n2Cc1ccc(Br)cc1 35400566 RRCNZNWLCKTAPR-UHFFFAOYSA-N 496.767 6.003 0 40 JKAB CC[C@H](C(=O)N[C@H](c1ccccc1)c1ccccc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 38772765 OOLBSCOGZRLISZ-DNQXCXABSA-N 471.022 5.099 0 40 JKAB O=C(Nc1ccc(I)cc1)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 38834825 JBYPQWOVUOCMLY-CQSZACIVSA-N 489.184 5.449 0 40 JKAB NC(=O)[C@@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)c1ccccc1 45727201 YVIZVOPOQKVKEN-FQEVSTJZSA-N 475.620 5.494 0 40 JKAB CCOc1ccc(C(=O)CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)cc1 51353935 YNCAWLXAUKZIOU-UHFFFAOYSA-N 469.540 5.141 0 40 JKAB Cc1[nH]c2ccccc2c1CSc1nnc(COc2ccc(C(C)(C)C)cc2)n1-c1ccccc1 59417509 ZBNPQESXSLACSC-UHFFFAOYSA-N 482.653 7.226 0 40 JKAB COc1ccc(-c2noc(CN(Cc3ccccc3)[C@@H](C)c3cccc(NC(C)=O)c3)n2)cc1OC 62275134 WGRPYZDSPQNIMM-IBGZPJMESA-N 486.572 5.476 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 81225304 UTCNDDQZGMAJOY-PUVUCGDTSA-N 456.711 7.240 0 40 JKAB COc1ccc(CN2C(=O)/C(=C/c3ccc(Oc4ccccc4)cc3)c3ccccc3C2=O)cc1 96398863 RFPJOGWJCHUKSP-TURZUDJPSA-N 461.517 6.211 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(Cl)cc1 100425262 KAUMIFVSHVICQL-IPBJYNAHSA-N 499.054 8.470 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(O)=C2[C@H]1c1cccs1 100426985 CBYNEMMKENIHOJ-XHCCPWGMSA-N 466.562 7.205 0 40 JKAB CC(C)(C)C1CCC2(CC1)Nc1ccc(Br)cc1-c1nc(=O)c(-c3ccccc3)nn12 101523337 OYZCCASFGPUJLC-UHFFFAOYSA-N 479.422 6.049 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C)cc3C)C2=O)cc1 102762681 YLBGUIGLMBCHGJ-KKUQBAQOSA-N 456.542 5.143 0 40 JKAB O=C1/C(=C/c2ccccc2)S[C@@H]2NC3=C(CCCC3=C3SCCS3)[C@@H](c3ccccc3)N12 102827808 WEFDFJRYWFWPSH-ADUNAEBJSA-N 476.692 6.361 0 40 JKAB COc1ccccc1CCN(C(=O)Nc1cccc(Cl)c1)[C@H]1CC(=O)N(c2ccc(C)cc2)C1=O 102834436 KVBPCYGGIYQWGP-QHCPKHFHSA-N 491.975 5.066 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 104719932 UXZGPJDZQNRTRO-QFIPXVFZSA-N 479.650 5.081 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@@H]12)c1c(OC)ccc(OC)c13 105367639 RBBZVTLSFMUCIE-VINRKHSQSA-N 452.635 6.421 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OCCOC(N)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118934675 MUPXDISUYDKZGA-WODZALQWSA-N 475.758 7.588 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 222799837 YGXCTRHECGFUSC-FQEVSTJZSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 222831474 LPSZLHDNROJGAB-VWLOTQADSA-N 452.639 5.257 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)cc1 222911426 WJJTXEQIQIEBJP-NRFANRHFSA-N 492.641 5.037 0 40 JKAB C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222920091 FNVZDCGEGMYHOC-LJQANCHMSA-N 452.957 5.145 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 222969953 JKROTSWRYRBWQX-KRWDZBQOSA-N 465.421 5.484 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 222991726 NANRTOXOEVUIPH-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223040699 FDKNRPMXZNUPEK-MHZLTWQESA-N 492.641 5.391 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 223221370 IDONMRBPYDPVEN-AREMUKBSSA-N 478.633 5.144 0 40 JKAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223244228 QZVVAAMJURMXKC-YADHBBJMSA-N 475.445 5.573 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 223290496 YWYPEWDIUMLROQ-YWEHKCAJSA-N 472.629 5.237 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223362272 PJDGPIVQHKOEMD-DEOSSOPVSA-N 487.402 5.451 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223420856 ZGLBNCIQKBPWAT-GOSISDBHSA-N 493.475 6.003 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223435297 YRMBZYNRJKXNAD-VMPREFPWSA-N 490.632 6.207 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 223455713 APXPDEVMIJLPPZ-VWLOTQADSA-N 499.051 5.489 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)c2)cc1 223487709 YNVZQLGPKOHCME-NRFANRHFSA-N 450.604 5.236 0 40 JKAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223703074 GOYXNQSAXOCNSO-SFTDATJTSA-N 476.385 5.184 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C(C)(C)C)[C@@H](C)C(=O)NC1CCCC1 223789350 JXIQQPMWLZPBTN-NRFANRHFSA-N 450.623 5.147 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223809080 XYWOISFBIXVJIC-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 223836374 ASAKIFZLENFBMP-CLJLJLNGSA-N 499.592 5.924 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 223909992 LDGYAJVHIHPHMU-RPBOFIJWSA-N 472.639 6.069 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)c1 224312790 OLBIBRLDKSIHQE-RPBOFIJWSA-N 468.582 5.364 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224340512 ITKBCPATKPKNOU-GOSISDBHSA-N 493.475 5.859 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COCc1ccccc1 224355226 ACEIRGLFBBSQHT-UHFFFAOYSA-N 464.993 5.336 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 224421665 PYXAASHRVXQRCO-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 224436174 VTONALYQEMXCPD-OAQYLSRUSA-N 479.448 5.613 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccccc3)o2)N1c1ccc(Cl)cc1 224475672 DKEYLCFAXHKDEG-XZOQPEGZSA-N 464.015 6.656 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 224492677 ZTKHXPJMRIYMDV-HSZRJFAPSA-N 493.500 6.342 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)c1 224548569 GXLNLUXYDZVGHG-JWQCQUIFSA-N 476.001 6.489 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224836693 FCRVUXAHDZLKES-OAQYLSRUSA-N 466.641 5.922 0 40 JKAB O=C(Nc1ccc(N2CCCC2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224916173 GUDJGBSBJUMELX-MHZLTWQESA-N 492.044 5.967 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(Cl)c2)cc1 224966840 KKYYWKILQXXKBL-LOSJGSFVSA-N 491.016 5.720 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 225169372 PBMHJJRIWBNSPY-KRWDZBQOSA-N 451.007 5.046 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 225204243 KBUPTUPOAYIZJI-VQTJNVASSA-N 451.010 5.758 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 225301895 NZTXXODPQHZGJX-VWLOTQADSA-N 468.663 5.352 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 225311237 YNJMJNJJMSSKMF-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 225383468 AIBJAHHAJQBRKA-ROUUACIJSA-N 463.043 5.163 0 40 JKAB CC[C@@H](NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl)c1ccc(OC)c(C)c1 225452931 LISJQOJLGRRPSH-HSZRJFAPSA-N 487.021 5.647 0 40 JKAB C[C@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)C1 225523293 BHKKDQPDGOGVNS-SFTDATJTSA-N 455.042 6.147 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 225590351 NJBQLGNWGFARJE-SANMLTNESA-N 460.643 5.004 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC)cc1 225615452 KFCUXGFVMDSTRY-SANMLTNESA-N 463.021 5.221 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCc3ccccc3CN3CCCC3=O)c2)cc1 225652687 GYPPXTWNQXGRDJ-UHFFFAOYSA-N 499.680 5.824 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C2CCCC2)c1 225677146 PQPVIZKGKZPVQN-IZZNHLLZSA-N 489.645 5.008 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)N[C@@H](C)CC)cc1 225687753 IIBDFKPHPNPJCY-GAJHUEQPSA-N 479.448 5.657 0 40 JKAB CCOc1ccc([C@@H](C)NC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1OCC 225750237 BQAAOBUJLTYRHR-LJQANCHMSA-N 466.672 6.824 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1 225751073 OFMUYMSBDBOSHK-BWKNWUBXSA-N 470.679 5.267 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(c5ccccc5Cl)=CC[C@]4(C)[C@@H]3CC[C@@]12C 253609141 BQBVZUDGVJUZTI-SJECMKSSSA-N 481.208 10.455 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257236312 HBOGSELEAOJEOA-NRFANRHFSA-N 465.525 5.953 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2cc(-c3cccc(F)c3)no2)o1 257240513 HTUZTKAQWULWCY-QFIPXVFZSA-N 461.493 5.436 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@H](c4cncc(Oc5ccccc5)n4)C3)CCOCC2)cc1 257241087 HWNWSGSBXJGMDY-QFIPXVFZSA-N 457.574 5.032 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)c1 257259101 KWVGGQQKEIHQPF-QFIPXVFZSA-N 455.558 5.514 0 40 JKAB Cc1cc(Nc2nccs2)cc([C@@H]2CCN(C(=O)c3n[nH]c4c3C[C@H](C(C)(C)C)CC4)C2)n1 257308035 TVDWCHYMZISCHN-IAGOWNOFSA-N 464.639 5.094 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)s1 260917998 KLUNHUJYHSRFAS-RLSDKQNMSA-N 497.133 6.764 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2ccccc2Cl)cc1 260945350 UMOPMGYGUULKDP-LJQANCHMSA-N 483.033 5.210 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2Cl)c(C)c1 408545768 ABNYRLRIFOOZGF-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(C)cc1 408555062 VFUBYXWETQCEOM-UHFFFAOYSA-N 464.776 7.185 0 40 JKAB Cc1cccc(NC(=O)COc2ccccc2CNc2ccc(Br)c(Cl)c2)c1 408556313 IUMSXIQDLOEXIO-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC)c(NC(=O)c3ccccc3)c2)cc1 408586757 QPPSYPMLVWYISB-UHFFFAOYSA-N 496.585 5.095 0 40 JKAB CC[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2C(=O)c2ccccc2)C1)C(=O)c1ccccc1 408646395 IUGXQVDFMOFFOK-RDPSFJRHSA-N 489.955 5.129 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3C)cc2)c(C)c1 408670453 QAUJZJAFNKCZDS-UHFFFAOYSA-N 460.530 5.305 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408681731 IMDGZJJMXFSCJX-FEBSWUBLSA-N 475.759 5.011 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2cccc(Cl)c2)cc1 408698328 PFLXCYCRQYNTNS-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(Br)cc2)c1C 408698705 RPICYRVRDRVRFA-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc3ccccc23)C1 408701049 QLYMTOCXPLHFAL-NRFANRHFSA-N 466.603 5.011 0 40 JKAB COc1ccc(CN(C)C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703167 DWANFHYVWGTHKW-AREMUKBSSA-N 481.017 5.395 0 40 JKAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1Cl 408777481 AIGNXDXHEGHQIR-BIWBSIMWSA-N 495.044 6.480 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)N(CN3C(=O)c4ccccc4C3=O)c3ccc(Cl)cc3)sc2c1 408841286 FFBGOZJRXGMSEX-UHFFFAOYSA-N 495.387 6.417 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(c3ccccc3)OC2=O)cc1 408849360 XYQRHEOWQONXRF-XSFVSMFZSA-N 462.299 5.321 0 40 JKAB O=C(Oc1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@H]3c4ccccc4C[C@@H]23)cc1)c1ccccc1 409000468 YVUFYWXZVYYNMM-PFBJBMPXSA-N 461.517 6.075 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCc1ccccc1 409014365 OZTLTWBJLGKYLH-LPYMAVHISA-N 480.923 5.550 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OC)c(Cl)c3)C2=O)cc1 409095072 GPJWHNGSMNOADH-LICLKQGHSA-N 481.357 5.076 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(C)cc4)C3=O)cn(CC(=O)N3CCCCC3)c12 409127156 COELXIOHPYJOKF-JLPGSUDCSA-N 487.625 5.766 0 40 JKAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)CSCc3ccccc3Cl)[C@@](O)(C(F)(F)F)[C@@H]2C1 409180264 VPWTWNLPZMLZOH-SXGZJXTBSA-N 462.965 5.485 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1OC 409357026 IFVTXUAPDJXMES-HAHDFKILSA-N 476.554 5.312 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1 409361557 SZKRCROIFYVCLT-ZDUSSCGKSA-N 493.402 5.150 0 40 JKAB CCCc1cccc2c1OC(C)(C)[C@H]1C[C@H](C(=O)O)[C@H](CCc3ccccc3OCC)O[C@H]21 585264771 LYXGWOOGQSXETN-MTTURAJASA-N 452.591 5.989 0 40 JKAB COc1ccc(-c2ccc(C(=O)O)c(CCc3cc(OC)c(OC)c(OC)c3)n2)c(OC(C)C)c1 585265067 GBZFSIHMZJHFPS-UHFFFAOYSA-N 481.545 5.054 0 40 JKAB C[C@]1(Cc2ccccc2Cl)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1 585266908 BLKUCKUWIQRBTC-HHHXNRCGSA-N 481.951 5.533 0 40 JKAB COc1ccc([C@H](NC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)C(C)C)cc1OC 604405795 VUKYGCWKRDSUIU-ROURDUCTSA-N 467.654 5.006 0 40 JKAB biogenic O=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)Cc1ccccc1F)CC2 643558999 YRAJVPQUAZQCOS-UHFFFAOYSA-N 487.015 5.403 0 40 JKAB COc1cccc(C(=O)N2CCCCCCN(C(=O)c3c(F)cccc3F)Cc3ccccc32)c1 2037885009 PHQDRVKLEOTWSP-UHFFFAOYSA-N 478.539 5.837 0 40 JKAB CN(Cc1ccccc1)C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 829559 XMVRYIKGPJMPCP-UHFFFAOYSA-N 450.873 5.402 0 40 JKAB Cc1cc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1 900889 IBBZUYZIFLMPHJ-MRXNPFEDSA-N 483.519 5.776 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N[C@@H](C)c3ccccc3)n2)cc1 920483 LTLDJPILFSBYCM-HNNXBMFYSA-N 461.509 5.531 0 40 JKAB COc1ccccc1NC(=O)CSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCCC3 1288570 KCWPKDZTYDFKMM-UHFFFAOYSA-N 492.670 6.056 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)Nc2ccc(Cl)cc2)cc1 1352881 IYRMNFOUKYHMKQ-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB O=c1c(SCc2ccccc2Cl)c(SCc2ccccc2Cl)cnn1-c1ccccc1 1693195 HNIIRXVKRFBAIM-UHFFFAOYSA-N 485.461 7.124 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(OC(C)C)cc1 1843632 HBYXWPJGCVXNIN-SANMLTNESA-N 459.586 6.163 0 40 JKAB biogenic CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)/C=C/c1ccc(OC)c(OC)c1 1927122 DCCXJJNUPHMDGA-FMIVXFBMSA-N 465.571 5.878 0 40 JKAB CC(C)COC(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 2062918 YEDJPPRJCYDRDE-UHFFFAOYSA-N 461.128 5.914 0 40 JKAB Fc1cccc(Cl)c1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1 2087104 UQIQHNMELDYPAI-OAQYLSRUSA-N 485.371 6.780 0 40 JKAB CC1CCC(N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3CCc3ccccc3)C2=O)CC1 2112611 MQNZCVBKGSAPTR-VMVCQYRESA-N 455.602 5.016 0 40 JKAB biogenic Cc1nc2sc3c(SCc4c(Cl)cccc4Cl)ncnc3c2c2c1COC(C)(C)C2 2256146 ULRFVJPVGLEJHE-UHFFFAOYSA-N 476.454 6.998 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)sc1C 2333602 TXPDINCKEAPAJA-SFHVURJKSA-N 457.338 5.923 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc1 2361081 MZAZXHFSHLGLGI-UHFFFAOYSA-N 453.589 5.009 0 40 JKAB O=C(/C=C/c1ccco1)Nc1ccc(Cc2ccc(NC(=O)/C=C/c3ccco3)c(O)c2)cc1O 2367498 UMUMHOGIGWFKGQ-MKICQXMISA-N 470.481 5.178 0 40 JKAB CSc1nc(SCCc2ccccc2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2368107 MBNJVWYIETWEMZ-UHFFFAOYSA-N 451.686 6.908 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12 2418075 GPYXWFJITAHFEX-KRWDZBQOSA-N 453.521 5.046 0 40 JKAB CCOc1cc2c(cc1OCC)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2 2420376 QYAKQDXAJPJBIS-SANMLTNESA-N 479.960 5.603 0 40 JKAB COc1cc2c(cc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)oc1ccccc12 2655203 WDZCRDKTXFAULT-UHFFFAOYSA-N 461.439 7.533 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](c1ccccc1)c1ccc(Cl)cc1 2659836 FJTRDVBUNIASBG-GOTSBHOMSA-N 453.991 5.524 0 40 JKAB O=c1c2c(nc(SCc3ccc(Cl)cc3)n1-c1ccc(Br)cc1)CCS2 2720059 OAIPYCJCVKIKER-UHFFFAOYSA-N 465.825 5.589 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2c1CCCCCC2 2745029 VCCHVZAKXUDVLJ-UHFFFAOYSA-N 490.650 7.113 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)n2)cc1 2803284 HEXCBECWWQFOCO-UHFFFAOYSA-N 454.330 5.636 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1N1CCCc2ccccc21)c1ccc(Br)cc1 3220640 PITLVLBDKBSQFO-UHFFFAOYSA-N 495.402 5.277 0 40 JKAB CC(=O)c1ccc(-n2c(SCC(=O)c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 3221497 DQGDKFIVHNXXCU-UHFFFAOYSA-N 454.507 5.310 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccc(Cl)cc2)c1 3305759 WLIQHQAGBCMJGV-UHFFFAOYSA-N 460.990 5.578 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C(C)(C)CC)C2 3322943 DMXRTKQAPIEYQS-JOCHJYFZSA-N 486.656 6.696 0 40 JKAB CC(C)c1ccc(-n2c(S[C@H](C)C(=O)c3ccc(OC(F)F)cc3)nc3ccccc3c2=O)cc1 3324680 LOYDUOYJYUUQPD-QGZVFWFLSA-N 494.563 6.474 0 40 JKAB C[C@@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3330485 HJUVLLQOTUQOLK-MRVPVSSYSA-N 457.795 6.024 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1ccc(NC(=O)c2ccccc2OC)cc1 3358027 YGILPWFXUURIFD-HNNXBMFYSA-N 454.910 5.016 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2C(F)(F)F)N(C)C(=S)N1C 3370202 BRPUCHLWVFOHAT-SFHVURJKSA-N 498.368 5.584 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC[C@@H]2[C@@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]23C)C1(C)C 4721045 XFGCWXJSPYRAAG-XTMGZXAOSA-N 484.765 7.808 0 40 JKAB biogenic,in-vitro CC(C)(C)c1ccc(O)c(C(c2cc(C(C)(C)C)ccc2O)c2cc(C(C)(C)C)ccc2O)c1 5430547 KBFBUZUSAWMXSM-UHFFFAOYSA-N 460.658 7.876 0 40 JKAB Cc1cc(C)c(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3F)c3ccccc32)c(C)c1 8590447 WPCHDOVKPJZNEE-UHFFFAOYSA-N 464.562 5.318 0 40 JKAB CCc1ccc2c(c1)[C@@]1(Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN31)C(=O)N2 8717671 MRGPCFGLPBWICS-WIOPSUGQSA-N 474.358 5.360 0 40 JKAB COc1cccc(-n2c(=O)c3sc4ccccc4c3n(Cc3cccc(C(F)(F)F)c3)c2=O)c1 8756805 MNSGKIMYUUJYBX-UHFFFAOYSA-N 482.483 5.443 0 40 JKAB COc1ccccc1[C@H]1CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789695 AVOMAOFMRHTVMY-HRFSGMKKSA-N 455.489 5.145 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1F)c1ccc(Cl)cc1 8810080 NMPQYAJTHLDKHF-UHFFFAOYSA-N 472.847 5.551 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2Cl)CC1 8831747 MTOILXUKUXFSGS-UHFFFAOYSA-N 466.832 5.466 0 40 JKAB Cc1cc(C)n2c([C@H](CC(C)C)NC(=O)c3cn(Cc4ccccc4)nc3-c3cccs3)nnc2n1 8852424 SHYIRXYEEXSSFA-QFIPXVFZSA-N 499.644 5.232 0 40 JKAB Cc1ccc2c(CC(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)coc2c1C 8869275 AVVYCGMPKFWQJO-UHFFFAOYSA-N 472.928 6.883 0 40 JKAB COc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc2ccccc2c1Br 8901156 XOQZCAKJWBKPCQ-UHFFFAOYSA-N 493.323 6.482 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)c2C(N)=O)C1 8901395 QKVPOCMEBZEWMU-QSOAKEGCSA-N 483.033 6.563 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(Br)c2)N1c1ccccn1 8964442 QFLGHJIMUQRPCP-LJQANCHMSA-N 467.706 5.354 0 40 JKAB COc1ccc([C@@H](O)[P@@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)cc1OC 8997497 RLTJEKQEQDPJCD-DKPICHTLSA-N 489.593 5.842 0 40 JKAB CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(Cl)cc3)=NN12 9013027 MNMNQILLNNPKTO-OAQYLSRUSA-N 474.830 5.847 0 40 JKAB COc1ccccc1[C@@]1(CCN(Cc2ccc(OC(C)C)cc2)C(C)=O)CCO[C@@H](C(C)C)C1 9033823 HKEUVLPVMBDBJT-WDYNHAJCSA-N 467.650 5.994 0 40 JKAB biogenic CCCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 9119169 RKNBSMFUIGFMCG-UHFFFAOYSA-N 484.637 5.627 0 40 JKAB Cc1cc(C)nc(SCc2ccccc2C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)n1 9222890 LTXKGYGSYJWMRL-UHFFFAOYSA-N 484.629 5.623 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 9296395 FJFIXSYIHRQRNI-BKUYFWCQSA-N 487.383 6.316 0 40 JKAB CCOc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(OC)cc4)=NN3C(=O)CCCC(=O)O)cc2c1 9427711 CVLKRGORSAPVMY-QHCPKHFHSA-N 495.963 5.228 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4cccs4)nc13)O2 9451507 DKNRIWRDCCNXTI-FQEVSTJZSA-N 463.526 5.028 0 40 JKAB O=C(c1sc2ccccc2c1Cl)N(Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 9454531 PZNYRRNXNVCRDN-OAHLLOKOSA-N 454.400 5.038 0 40 JKAB COc1ccc(CNC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)cc1OC 9495023 LQEFMUYWCBLOPX-UHFFFAOYSA-N 484.597 5.015 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 9570915 FODJDHGQTMCSGC-UHFFFAOYSA-N 452.942 5.381 0 40 JKAB CCOc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)o2)cc1 9647110 NVKAIKMLAYBYSH-QWHCGFSZSA-N 466.390 5.800 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2cccc(Cl)c2)cc1 9663478 UUBWKDHAHWFHQN-UHFFFAOYSA-N 469.954 5.014 0 40 JKAB COc1cc(CN(C)C(=O)Cc2c(C)nc3ccccc3c2C)ccc1OCc1ccccc1 9672514 DEQFBQBWMCJFGF-UHFFFAOYSA-N 454.570 5.640 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)c(Cl)c1 9750139 NAOGCHGMDKSCIW-UHFFFAOYSA-N 496.013 5.945 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)Cc4csc(NC(=O)Nc5ccccc5)n4)cc3)sc2c1 9784618 LXCCMAZRHYTVGB-UHFFFAOYSA-N 499.621 6.553 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 9823355 LFMPNFNIZZJVAQ-UHFFFAOYSA-N 487.537 5.192 0 40 JKAB Cc1cc(C)cc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccccc2)c1 9824671 NUTPFDIMSYSCMV-UHFFFAOYSA-N 480.586 5.894 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(C)c4OC)ccc3O)nc2c1 9892149 PKYPTYOWGYBOHO-UHFFFAOYSA-N 461.543 5.207 0 40 JKAB COc1ccc(-c2csc3nc(-c4cccnc4)nc(NCc4cccnc4)c23)cc1OC 9962615 NZFIXLNLZYCOOK-UHFFFAOYSA-N 455.543 5.445 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)c(C)c1 9963947 NCYSWVHMUUXOGE-GOSISDBHSA-N 471.630 6.190 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc4c5ccccc5n(C(C)C)c4n3)n2)cc1 10059825 DIJMXEQKDYTUFZ-UHFFFAOYSA-N 474.615 5.723 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccc(C)cc4)cc3O)nc(N)nc2C(F)(F)F)cc1 11866322 UBJOOLBZYHZNQL-UHFFFAOYSA-N 481.474 6.013 0 40 JKAB biogenic Cc1c(CC(=O)NCCc2ccc(Cl)cc2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 11867422 JWDVELUNDREANG-UHFFFAOYSA-N 489.930 6.209 0 40 JKAB Cc1ccc(NC(=O)CSc2[nH]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)cc1 12112506 LAWFTRVVTZBKKP-UHFFFAOYSA-N 477.611 5.257 0 40 JKAB CCc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 12194553 BKHWFTIRTVDAMI-ISKFKSNPSA-N 457.788 7.452 0 40 JKAB CC(C)c1ccc(-c2nnc(NC(=O)CCc3nnc(-c4cccc(C(F)(F)F)c4)o3)s2)cc1 12230238 JLYKERFYRNHXRT-UHFFFAOYSA-N 487.507 5.969 0 40 JKAB COc1ccc(CN(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1 12492263 LQKLYBGGAXEALC-FQEVSTJZSA-N 468.541 5.146 0 40 JKAB O=P1(NC23CC4CC(CC(C4)C2)C3)Oc2ccccc2OCCOCCOc2ccccc2O1 12563668 NCMRQLWOZNAOGL-UHFFFAOYSA-N 485.517 5.599 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cc(F)ccc2F)nc2sc3c(c2c1=O)CCCC3 12623617 ARXFAUBMDVLFBF-UHFFFAOYSA-N 497.592 5.643 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)N(Cc1ccccc1)Cc1ccccc1 12784608 DXKQMIMPTVRWNG-UHFFFAOYSA-N 493.032 5.369 0 40 JKAB CC(=O)N(c1nc(CSc2nnnn2C2CCCCC2)cs1)c1c(C)cc(C)cc1C 12794565 BNYYFUIXXWIKJI-UHFFFAOYSA-N 456.641 5.537 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)Sc3nnc(Nc4cccc(Cl)c4C)s3)o2)cc1 12822311 UNNNDCURZJARDE-GFCCVEGCSA-N 459.984 6.155 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N(C)Cc2nc3ccccc3s2)ccc1C 12855571 AFLVRNGHJDXZCW-UHFFFAOYSA-N 479.627 5.092 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(C(F)(F)F)c2)c1 13025838 LVTZLJZCZPMEFQ-QHCPKHFHSA-N 486.490 5.754 0 40 JKAB O=C(CSc1ccccc1F)N(c1ccc(SC(F)F)cc1)c1nc2ccccc2s1 13095200 GCCSEVZLVWKZJL-UHFFFAOYSA-N 476.570 7.207 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)COc3ccc(C(=O)c4ccccc4)cc3)n2)cc1C 13102037 HLYRRSBRCNVJAD-UHFFFAOYSA-N 456.567 5.984 0 40 JKAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1nnc(SCc2cccs2)s1 13114930 RXIAMSJNARPEEX-UHFFFAOYSA-N 467.597 5.140 0 40 JKAB CC(C)(C)NC(=O)NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 13141028 ZTGLPCCHCWAEPT-UHFFFAOYSA-N 479.650 5.244 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1cccnc1)C(=O)Cc1cccs1 13497699 QVAGKOAAGJMAIS-XMMPIXPASA-N 468.022 5.168 0 40 JKAB COc1ccc(CCNc2cc(-c3ccccc3)nc3cc(-c4ccc(Cl)cc4)nn23)cc1OC 13562723 PNJXBQCIJGATMX-UHFFFAOYSA-N 484.987 6.389 0 40 JKAB COc1ccc(CCNc2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)cc1OC 13562740 UDFYFKFIGUIFPU-UHFFFAOYSA-N 468.532 5.874 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 14070051 UMEGXLOQKJLRBW-CRAIPNDOSA-N 450.589 5.322 0 40 JKAB CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1 14273484 OILYQESWICTZGP-UHFFFAOYSA-N 458.345 5.174 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)cc3O)oc2c1 14275023 DBZAZAOLJHDVGS-UHFFFAOYSA-N 493.588 6.154 0 40 JKAB CCCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 14291222 CFGJCHCYNVBVFG-UHFFFAOYSA-N 492.019 5.652 0 40 JKAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)C1CCN(c2nc3ccccc3o2)CC1 14800563 RQGMXOSQHVGIMG-UHFFFAOYSA-N 470.360 5.235 0 40 JKAB Cc1c(-c2csc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)n2)sc2ccccc12 15544340 PGCABAYOTFIZBR-UHFFFAOYSA-N 466.544 5.000 0 40 JKAB CC(C)(C)c1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)N3CCc4ccccc4C3)no2)cc1 15673761 JOWPDXAKRRWNHI-ZCYQVOJMSA-N 471.645 5.382 0 40 JKAB biogenic,in-vitro CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c(Cl)cc12 16031504 KHPSVQBDUNDOFD-OAQYLSRUSA-N 499.991 5.830 0 40 JKAB biogenic COCc1cc(C)nc(NN=Cc2cc(C)n(-c3ccc(Br)cc3)c2C)c1C#N 16267763 FCQODGKKNSTNAM-UHFFFAOYSA-N 452.356 5.024 0 40 JKAB CCN(CC)CCC[C@H](C)Nc1cc(/C=C/c2ccc(Cl)cc2)nc2cc(N(C)C)ccc12 17106786 IHVLNHIQZZXWLC-NKSQBSFPSA-N 465.085 7.047 0 40 JKAB CCOc1ccc(C2=C(/C=C3/SC(=S)N=C3O)[C@H](c3ccccc3C)c3ccccc3O2)cc1 17179717 ZIHVWNFQRPSWJN-NPWCAHBGSA-N 485.630 7.201 0 40 JKAB COc1ccc2c(c1OC)/C(=C/c1ccccc1)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C 17328715 WZFFWDNRLXHYID-OLJMTGMTSA-N 487.552 5.240 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C(=O)[C@@H]2C1 17987324 GNMIVZXQCOWFFO-WGURPXDASA-N 453.538 5.541 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1)c1ccc(OC)cc1 20049058 UNJIAVFDTJDREA-JOCHJYFZSA-N 472.994 5.339 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1 20061081 VQODKMMESPXJIE-UHFFFAOYSA-N 497.831 5.543 0 40 JKAB CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)c1ccccc1 20492828 DHSREPCIBSQQBF-HSZRJFAPSA-N 497.488 5.439 0 40 JKAB Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(oc3ccccc32)c(=O)n1CCC(C)C 21658250 YXGGBGXFYQROLP-UHFFFAOYSA-N 494.016 7.098 0 40 JKAB Cc1cc(C(=O)COC(=O)c2csc(-c3ccsc3)n2)c(C)n1C[C@@H]1COc2ccccc2O1 21998514 CJKZWELQEHXYSN-GOSISDBHSA-N 494.594 5.170 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(NC(=O)c4cccs4)cc3)o2)cc1Cl 22571605 GLQKSODQZXTTIO-ACCUITESSA-N 462.958 6.874 0 40 JKAB CCOc1ccc([C@H](Nc2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 26770847 XEAIADYTSBXHOL-SANMLTNESA-N 456.611 7.217 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4cccc(C)c4nc3Sc3ccc(Cl)cc3)C(=O)O2)cc1 27572924 DVBBRTSCSCALOJ-HZHRSRAPSA-N 486.980 6.701 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3C(C)C)cs2)c(OC)c1 27593777 HTAIHKJDSMTSKG-UHFFFAOYSA-N 453.589 5.410 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccccc4F)cc3s2)c1 33019000 IDPDHBRTDYAQOG-UHFFFAOYSA-N 466.563 6.119 0 40 JKAB COc1cccc(-c2ccc(SCc3nc(-c4ccc(Br)cc4)no3)nn2)c1 33262478 QYJCDWYTQRCHLC-UHFFFAOYSA-N 455.337 5.257 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnnn3-c3ccc(C)cc3C)ccc21 35202811 MKRKGMDNHZLUDB-UHFFFAOYSA-N 456.575 5.138 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2CC(=O)Nc1ccc(C)c(C)c1 35400101 WSVROYFRDUPOMK-UHFFFAOYSA-N 484.987 5.617 0 40 JKAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 38756695 CVVGWCRWPXWGLY-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB CC1(C)O[C@]2(CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)CN1C(=O)CSC1=NCCN1 39210334 FJIROWAKFHDSJC-RDVPWKDFSA-N 487.754 5.445 0 40 JKAB biogenic CN1CCC(N(C)C(=O)c2cc(Cl)ccc2NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1 40152443 AXOMGXWMSPLMBU-XBXARRHUSA-N 480.823 5.465 0 40 JKAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccc(C(C)(C)C)cc1 44901540 RDVKMIYSKZSNHK-QGZVFWFLSA-N 471.022 5.929 0 40 JKAB Brc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)s1 51329951 XNCDSQTWWARRGS-HZBPUNQASA-N 479.443 7.108 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)c(Cl)c4)sc3c2)cc1 59483487 CXHDSDNMWNWQDY-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB COc1ccc(-n2cnnc2SCC(=O)Nc2ccccc2NC23CC4CC(CC(C4)C2)C3)cc1 62569553 YKNHETPVSGGCBN-UHFFFAOYSA-N 489.645 5.387 0 40 JKAB O=C(Nc1nccs1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(F)c(F)c1 67295305 OQGHFANJDUWXRN-MOHJPFBDSA-N 462.275 5.415 0 40 JKAB C[C@H](CCC(=O)Nc1ccncc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 70666153 IYDCQJFBEZUITQ-KJDQENKNSA-N 468.682 5.427 0 40 JKAB biogenic CC(C)(C)OC(=O)N(c1ccccc1)c1ncccc1[C@@H]1CCCN1C(=O)OCc1ccccc1 72215857 NQPGHLIZZTYGBI-DEOSSOPVSA-N 473.573 6.629 0 40 JKAB CCCCOc1ccccc1-c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]n1 72331259 TZPCZQWGCREBNU-UHFFFAOYSA-N 494.639 5.803 0 40 JKAB COc1cccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)c1 79196146 HOKYOKFKIBBOLE-QZQHEABXSA-N 478.541 5.324 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1S(=O)(=O)N1CCCCC1 89651179 PEHIVTFHDMFGOQ-UHFFFAOYSA-N 464.587 5.001 0 40 JKAB O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 97985873 SDBSRHNSTKFKHF-PCLIKHOPSA-N 497.551 5.507 0 40 JKAB CCOC(=O)/C(=C/Nc1ccccc1C(F)(F)F)Sc1ncc(C(F)(F)F)cc1Cl 100919119 YCXUTBXRLVAPLC-ZROIWOOFSA-N 470.822 6.381 0 40 JKAB CCOC(=O)[C@H]1CCCN([C@H](c2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)C1 102423125 JMJTUDCRHYLANB-UKILVPOCSA-N 476.642 5.982 0 40 JKAB CCCCOc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1 102643701 JQGPYHHVLQIJNJ-DEOSSOPVSA-N 486.534 7.220 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O)Nc1ccccc1 106710018 IMLDMUIUDDXLJX-PDGQHHTCSA-N 470.959 5.759 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1Cl 107595599 BVYYRDHFAOPJAY-UHFFFAOYSA-N 483.376 6.202 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2cc(Cl)ccc2Cl)cc1OCc1ccccc1 107977875 FMHVVCPSJANQJJ-UHFFFAOYSA-N 495.200 6.986 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2ccccc2Cl)c1 108119938 PCIFCRUUGUCKOW-QFIPXVFZSA-N 483.977 5.125 0 40 JKAB C[C@@H](O)Cc1ccccc1CC[C@@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 205478147 RWRGFZSADIWLFS-ADBUPYLLSA-N 458.001 6.648 0 40 JKAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 222669594 OBIISAGTAQAITR-FQEVSTJZSA-N 455.598 6.500 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 222935470 GQIOROJOTCFAHW-OAHLLOKOSA-N 485.452 5.698 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCc1ccc(OCC)c(OCC)c1 223035324 MDALCAGJBIHIQX-QFIPXVFZSA-N 468.638 5.059 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1C 223213920 FLEFRFXQMPINRH-MHZLTWQESA-N 472.629 5.075 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223244742 JHGQKYAWBIJBST-XZOQPEGZSA-N 455.027 5.228 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223253987 GRUYYQBMBBBYKV-LJAQVGFWSA-N 484.684 6.001 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 223283958 QKARFHIXSYTVCN-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1 223394501 YBZLLQJRMOXPLY-IZZNHLLZSA-N 453.615 5.111 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccccc1 223395416 NFFPIQDAUYALNQ-BJKOFHAPSA-N 489.442 5.808 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 223459209 ZLNQJHKPWCDTIA-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 223481307 VPRQKBBMWSGGBP-RUZDIDTESA-N 452.957 5.666 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 223590061 HNZOVGSPEFFSIF-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 223754728 KLLSNBHFQABCLW-KDYSTLNUSA-N 495.038 5.967 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3ccccc3C(C)C)c(Cl)c2)cc1 223788540 OPFCBUBFQCYIBR-UHFFFAOYSA-N 487.021 5.381 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 223791184 QGIUWLICPXAXBG-JOCHJYFZSA-N 465.034 5.436 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(CC)cc1 223888778 OPZBGIPTGVRUPJ-QHCPKHFHSA-N 479.448 5.658 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)ccc2C)c1 223951239 OGSNCVHQYBJIOG-UHFFFAOYSA-N 494.657 5.519 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224226451 FYIMQCZCCJWIGC-FTJBHMTQSA-N 453.615 5.429 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224233252 ZLWYCVDCBYWPJI-SVBPBHIXSA-N 452.627 6.034 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccccc1OC 224247179 POAIOFPUZNDNIJ-UHFFFAOYSA-N 465.855 6.207 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(CC)cc1 224280288 VRLVLPMKLXPEEZ-NDEPHWFRSA-N 491.075 6.001 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 224284903 HNCUMXAJMSDVKW-SANMLTNESA-N 479.020 5.194 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224447942 OLXBGCCGDKDCJP-BJKOFHAPSA-N 473.529 5.664 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1ccc(Cl)cc1 224499623 FBQJDGLLXQEOQV-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccccc1OC 224579712 RXDVASKIZABXGD-UHFFFAOYSA-N 481.592 6.516 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 224600171 XJTJSTXFNNCLRF-MUUNZHRXSA-N 472.629 5.647 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 224785717 TUITUPNBMADMPT-GOSISDBHSA-N 481.058 5.261 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224814666 CHXYYRSDAQQBMR-HHHXNRCGSA-N 492.660 5.532 0 40 JKAB CCOc1ccc(C(=O)NC2CCCCCC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224831059 XXBQYTDXVBGFNX-UHFFFAOYSA-N 479.042 5.012 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224838047 HKWUNKXNXXPQCE-VWLOTQADSA-N 479.020 5.192 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccccc2)c(C)c1 224856547 NJYQWZHHYQQDQP-UHFFFAOYSA-N 478.492 5.036 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4cccc(Cl)c4)CC3)o2)cc1 224912529 BCJMHQHTTPJGBL-UHFFFAOYSA-N 473.960 5.633 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F 224987482 XDNYOIMRNOSQBY-MHZLTWQESA-N 476.567 5.206 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 225058255 IOIBWVAYBFQSSP-HSZRJFAPSA-N 457.014 5.284 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)c1 225072575 QGZKNRNUTKDEEI-UHFFFAOYSA-N 452.576 5.281 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1 225087748 GJGMLKMPGNGCLM-SANMLTNESA-N 450.623 5.247 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225157914 XVYAYZMSVYHTKI-RUZDIDTESA-N 485.628 5.222 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 225209613 LAQLPBWTLQVPJT-QFIPXVFZSA-N 460.977 5.114 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=S)N[C@@H](CC(=O)O)c1ccc(Cl)cc1Cl 225224175 FJPXYRJLYXAICV-HNNXBMFYSA-N 476.223 5.875 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 225227684 GYHNKMWAQPWTQO-MUUNZHRXSA-N 454.614 5.318 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225244223 URDANQYRVLGDRO-LJAQVGFWSA-N 484.640 5.327 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 225248322 NHXNZAJMPMBTMC-NDEPHWFRSA-N 489.059 5.972 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(C)c1 225275424 KWTAJHLIVPUKAO-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 225283102 LORHFCOTXBGNRB-MHZLTWQESA-N 472.629 5.239 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225311599 MFHWHNASEISHCN-KBPBESRZSA-N 490.258 6.175 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)cc(C)c1 225325046 LNPAVOGIVHNDCF-AREMUKBSSA-N 450.623 5.111 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 225515302 KDYOEZNZSYYLHI-OFVILXPXSA-N 452.639 5.393 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225613728 ROOHJSYJUIPPTF-SANMLTNESA-N 479.020 5.228 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225614206 BYLQONFZOCKONQ-CQSZACIVSA-N 473.853 5.681 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225614916 MECWTQYXLQHRBO-DEOSSOPVSA-N 485.024 5.098 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225739441 ABYIAGPTJASJDX-SSEXGKCCSA-N 498.711 6.329 0 40 JKAB C[C@H]1Cc2ccccc2N1CCCNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225741068 YAITUYLQLDSKIA-NRFANRHFSA-N 485.697 6.343 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3)ccc2n1Cc1ccccc1 225747438 JIQVNFZYMBJCCD-UHFFFAOYSA-N 488.590 5.704 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 225756136 PXXKMVQCZDXVJU-GDLZYMKVSA-N 470.657 5.567 0 40 JKAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)Nc1ccccc1Oc1ccccc1 225820943 KJUJBDNWHXYKNB-UHFFFAOYSA-N 464.319 5.863 0 40 JKAB CC1CCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)CC1 225960286 OYLSUSHKHGVVIL-FQEVSTJZSA-N 472.662 5.281 0 40 JKAB S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(Cl)cc(N2CCc3ccccc3C2)n1 225972804 AGTQECGASDDRMT-UHFFFAOYSA-N 478.065 5.491 0 40 JKAB Oc1cc2c(cc1Cl)[C@H](c1ccccc1)[C@@H]1CCC[C@@H]3[C@H](c4ccccc4)NC(=S)N[C@@]13O2 230018827 OJVFCCKMQFSLLN-OISRWJTKSA-N 477.029 5.902 0 40 JKAB CCOc1ccc2c(c1)[C@@H]1Oc3ccc(OCC)cc3[C@@H]3Oc4ccc(OCC)cc4[C@H](O2)N13 230126876 GEOHPUZDCZXFCE-QKDODKLFSA-N 461.514 5.758 0 40 JKAB CC[C@H](C(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCCCC2)CC1)c1ccccc1 257225963 FIPNIPBYZJKZRS-SANMLTNESA-N 480.624 5.410 0 40 JKAB O=C(OCc1ccccc1)N1CC[C@H](O)[C@H]([C@H](Nc2ccc(Cl)cc2)c2ccc(Cl)cc2)C1 257235120 GWNYFHCMTUZFCP-DSNGMDLFSA-N 485.411 6.166 0 40 JKAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CCC(=O)N(CCO)Cc3ccccc3)ccc2O1 257283736 OZRLRMHLGBNPPC-MUUNZHRXSA-N 481.995 5.369 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@@H](Cc4cnc5ccccc5c4)CC3)CCOCC2)cc1 257284513 PCYOCIILXXCFQN-JOCHJYFZSA-N 458.602 5.163 0 40 JKAB O=C(CN1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccc(OCc2ccccc2)cc1 257314857 UYURREVROSJCNH-MFMCTBQISA-N 486.612 5.044 0 40 JKAB Cc1ccc(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(OCc2ccc(Cl)cc2)c1 257321924 WDWDYTBGISVENJ-UHFFFAOYSA-N 483.895 5.365 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)Cc2ccccc2)CC[C@@H]1Oc1ccc(Cl)cc1 257324438 WORUQJKPONDYFD-IGKIAQTJSA-N 491.031 5.227 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccccc1C(F)F 408541446 CQVHRIAADOOIHU-UHFFFAOYSA-N 484.959 6.180 0 40 JKAB O=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)Nc1ccc(Oc2ccccc2)cc1 408541619 CKCWLGGWOYVNHC-UHFFFAOYSA-N 497.374 5.463 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1NC(=O)c1ccc(Cl)cc1 408550948 INKRISRTHMRVNE-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C(C)C)cc2)c1 408551746 INHVZLWXCUUDND-UHFFFAOYSA-N 466.603 5.554 0 40 JKAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 408589926 IHHJZSARDYNJFV-UHFFFAOYSA-N 458.967 5.029 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 408603223 BNXBJXLPPIAIGD-UHFFFAOYSA-N 493.818 6.984 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)cc2)CC1 408609387 REHYZFFMSGDCGQ-UHFFFAOYSA-N 491.824 5.085 0 40 JKAB COc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCc1ccc(C)cc1 408613868 WREVUEZTPKHVJR-UHFFFAOYSA-N 456.336 5.655 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408644725 SVWQIDMYUMYCMV-DEOSSOPVSA-N 472.544 6.777 0 40 JKAB Cc1cc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)c(C)cc1Br 408648502 YLCCMDLXMVGZBO-LBPRGKRZSA-N 456.167 5.364 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(C)cc3C)nc2-c2ccc(Br)cc2)c1 408694283 IJIPBKFQDRTTHG-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2cccc(Cl)c2C)cc1 408695649 RUIYNTRFFFQYHN-UHFFFAOYSA-N 494.982 7.249 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1 408697462 JNHSIYLWXYNZSW-UHFFFAOYSA-N 469.289 5.536 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704622 QOTJZOHRRVBCTO-QHCPKHFHSA-N 457.382 6.020 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccccc3Cl)sc2c1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 408748844 CFZZTDGRGFMLAT-USEHDAJUSA-N 471.003 5.703 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc3[nH]c4ccccc4c3c2)C1=O 408806813 BWCUFAYCOWCVAU-AHVBHIFMSA-N 466.630 7.375 0 40 JKAB COc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 408921682 UUXYAUOUGTUEIL-UHFFFAOYSA-N 491.034 5.330 0 40 JKAB COc1ccc(OC)c(/C=C2\N=C(c3sc4c(Cl)c(OC)ccc4c3Cl)OC2=O)c1 408970275 FASYBPMUKKLKJN-LCYFTJDESA-N 464.326 5.578 0 40 JKAB O=C(NCCSCc1ccccc1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408972962 IMVBZKSBSNFFII-MHZLTWQESA-N 476.667 5.167 0 40 JKAB O=C(Nc1ccc(Cl)c(Br)c1)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 409001829 KXMNJRKQOGCQAN-QFIPXVFZSA-N 499.792 5.805 0 40 JKAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1Cl 409053024 GIYBJWWQDMLINN-UHFFFAOYSA-N 487.021 5.103 0 40 JKAB O=C1S/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1CCOc1ccc(F)cc1 409053813 QETKMXZTYLWQID-MOSHPQCFSA-N 477.435 6.220 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3cccc(C)c3C)n(-c3ccc(C)cc3)c(=O)c2c1C 409113762 IQROSLSHFANWCW-UHFFFAOYSA-N 477.655 5.974 0 40 JKAB CCc1ccc(NCc2cc(Br)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1 409120494 WHTJLCJLFCILJD-UHFFFAOYSA-N 490.419 5.708 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1CCCc1ccccc1 409125579 BFXGACFNQOWJBL-NLRVBDNBSA-N 452.579 6.359 0 40 JKAB COc1cc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc(OC)c1OC 409173128 KIHQFRNMANXUKP-SSEXGKCCSA-N 494.591 6.387 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)c(C)c1 409174308 RNXUYRXXVKGCNI-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 409179665 SHZKDKDKTSLYJH-GSLIJJQTSA-N 499.950 5.577 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 409191898 PVGCQXQVSRNMOZ-YBFXNURJSA-N 491.883 5.031 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)c1ccc(F)cc1 409206471 JWXORRNFUZCZCL-DEDYPNTBSA-N 465.864 5.442 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(C)cc4)cc3)C2=O)cc1 409249259 JYJTTXWNRJHJPG-HAHDFKILSA-N 490.606 5.830 0 40 JKAB CCOc1cc(C)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1C(C)C 409252424 XTPZKJICRRMPEY-LPYMAVHISA-N 468.575 5.201 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409380815 IMHIMXMUHKBWCN-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB O=C1C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(cc(O)c3c(=O)c(-c4ccccc4)coc23)O1 524729443 UJOZTTGIVJFRGU-SFHVURJKSA-N 494.455 5.565 0 40 JKAB biogenic COc1ccc([C@H](NC(=O)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@@H]45)[C@H]32)C(C)C)cc1OC 1083103395 VUKYGCWKRDSUIU-KHVHCGRYSA-N 467.654 5.006 0 40 JKAB Brc1cccc2c1-c1ccccc1C21c2ccccc2N(c2ccccc2)c2ccccc21 1772502202 ROBGZFPLSNPVPC-UHFFFAOYSA-N 486.412 8.595 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1 648247 DARULYAMSDJWDA-UHFFFAOYSA-N 498.530 5.904 0 40 JKAB COc1ccc(Br)c2c1-c1nc(NC(=O)c3cccc(Br)c3)sc1C2 661426 SZRFCUNGCURECD-UHFFFAOYSA-N 480.181 5.500 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 674236 WMLIYCXNNRSTMZ-UHFFFAOYSA-N 465.358 5.445 0 40 JKAB CCC(=O)N1c2ccc(Br)cc2-c2nnc(SC)nc2O[C@@H]1c1ccc(CC)cc1 684883 WORZQSXEJUPZRZ-OAQYLSRUSA-N 485.407 5.420 0 40 JKAB CCc1cccc2c(SCC(=O)Nc3ccc(OC)cc3OC)nc(-c3ccc(F)cc3)nc12 897837 TUZLCOMQHYKEAK-UHFFFAOYSA-N 477.561 5.746 0 40 JKAB COc1cccc(C(=O)CN2C(=O)CN=C(c3cccc(Cl)c3)c3c2sc(C)c3C)c1 930325 VOALZXUSBBKLJF-UHFFFAOYSA-N 452.963 5.094 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)CCC(=O)O)[C@@H](c3ccc(C(C)(C)C)cc3)C2=C(O)C1 1277856 JQIQZZULVDDAMS-MHZLTWQESA-N 474.601 6.641 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccc(C)cc4)cc3)cc2)cc1 1854207 DURXTPDYKQGICQ-UHFFFAOYSA-N 464.561 7.068 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)COc1cc(C)ccc1C(C)C 1944068 JNYNLQRHXYZYCU-UHFFFAOYSA-N 497.613 6.058 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3ccc(CC)cc23)cc1 2074116 HNKHKZYKEJCRLY-UHFFFAOYSA-N 461.562 6.128 0 40 JKAB O=C(COc1ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc2c1)c1ccc(Cl)cc1 2132994 IFDHENSIJMMRTP-UHFFFAOYSA-N 458.853 5.482 0 40 JKAB biogenic Cc1cc(OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)c2c(C)c(C)c(=O)oc2c1 2151989 FLGFGDOQLUIFAR-NRFANRHFSA-N 490.556 5.241 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc4c(c3c2)CCCC4)cc1 2184840 LNNSPPVOXIYFNG-UHFFFAOYSA-N 479.985 6.309 0 40 JKAB Cc1nc2c(-c3ccccc3)c(C)nn2c(N2CCN(C3CCCC3)CC2)c1Cc1ccccc1 2238840 FGKVBQLOWLCDCB-UHFFFAOYSA-N 465.645 5.669 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(Cl)cc2)cc1F 2348644 IEIMAGUFRSQLHO-UHFFFAOYSA-N 482.968 5.678 0 40 JKAB CN(C)c1ccc([P@](=O)(OC2CCCCC2)[C@H](O)c2ccc(Br)cc2)cc1 2371629 QYRUKALMYIMHOV-IDISGSTGSA-N 452.329 5.459 0 40 JKAB CCCCCn1c(N)c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc21 2411715 DQXURCOBPUAIBF-UHFFFAOYSA-N 463.390 5.497 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2cc(Cl)ccc2Cl)cc1 2424573 WQCCSPLUHMMZLW-UHFFFAOYSA-N 469.368 6.238 0 40 JKAB CC(C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 2434777 DJKBIBSCBXZBHQ-UHFFFAOYSA-N 452.967 5.951 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2Cc2ccco2)cc1 2453677 IQAXTTPYJYLCEO-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)Nc1cc(Cl)ccc1Cl 2620720 JVYJFZDKDIKXFK-UHFFFAOYSA-N 458.168 5.272 0 40 JKAB C[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4)n(C4CCCC4)c(=O)c23)C1 2629757 HSTKPIDHVPNPNT-CQSZACIVSA-N 488.078 6.082 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 2704230 LDMFLTBQVNSUNG-QHCPKHFHSA-N 461.901 5.296 0 40 JKAB O=S(=O)(c1ccc2oc(C3CCCCC3)nc2c1)c1ccc2oc(C3CCCCC3)nc2c1 2742312 UCYHXPJUNVVZTL-UHFFFAOYSA-N 464.587 6.897 0 40 JKAB COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)cc1Cl 3012690 BNEBEJYSMMVEEQ-IEBWSBKVSA-N 464.875 5.766 0 40 JKAB CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Sc3ccccc3Cl)cc2)c(Cl)c1 3116772 LGGOQRVZWOTNPV-UHFFFAOYSA-N 452.384 5.800 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c(Cl)c1)C1c3ccccc3C2(Br)c2ccccc21 3124569 KIMLSBNELDOADF-ISQHLFTMSA-N 499.191 5.897 0 40 JKAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)c1 3224901 QBPUZBVOIOGRFS-UHFFFAOYSA-N 488.512 5.558 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cccc(OC(F)F)c4)cc3)sc2c1 3264175 MGRHDDDAYVNWQP-UHFFFAOYSA-N 468.481 5.669 0 40 JKAB CC(C)N(C(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)c1ccccc1 3286746 ZAEVQSWUXXUOSF-UHFFFAOYSA-N 470.541 6.343 0 40 JKAB O=C(N[C@@H]1CCCc2ccccc21)c1ccccc1Sc1ncnc2scc(-c3ccccc3)c12 3330439 BHCWFGHCZQDWEN-XMMPIXPASA-N 493.657 7.317 0 40 JKAB O=C(O)c1cc(-c2ccc(-c3cc(C(F)(F)F)ccc3Cl)s2)nc2ccc(Cl)cc12 3434828 APOIOHNTSFXPSH-UHFFFAOYSA-N 468.283 7.654 0 40 JKAB CCC(C)(C)[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4cccs4)c4ccccc43)c2C1 4642538 BENYRYORYAQQHU-MRXNPFEDSA-N 453.629 6.989 0 40 JKAB O=C(Nc1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2 8300268 RFCODRXWQONQLT-FUHWJXTLSA-N 453.464 5.185 0 40 JKAB biogenic,in-vitro CC[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 8444613 NFICASCWFLKFEJ-MZMPZRCHSA-N 475.342 6.255 0 40 JKAB CCc1nnc(N[C@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)s1 8453407 UXNCVMIBPOUNBW-QFIPXVFZSA-N 451.488 6.562 0 40 JKAB Cc1ccccc1OCC(=O)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 8673711 ASXYSNGDYQKBJO-UHFFFAOYSA-N 489.622 5.304 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3C)CC2=O)c1 8758603 ZUHZCFTXSYFVGW-OAQYLSRUSA-N 485.584 5.352 0 40 JKAB O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1ccc(Br)cc1 8766498 CVGSEOSDSSXVMZ-UHFFFAOYSA-N 485.144 5.430 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(Cl)c4Cl)o2)N3)C1 8919608 JNUNLIUBKXRGAJ-WHEQGISXSA-N 489.468 8.285 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4cccs4)cc2)N3)C1 8919726 ONQONRIOILLVIN-ZHRRBRCNSA-N 480.655 6.999 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc2c(c1)CCCC2 8920953 GOVKLANWPBEEGS-MHZLTWQESA-N 490.397 5.335 0 40 JKAB COc1ccccc1Oc1c(C)n[nH]c1-c1ccc(OCc2c(Cl)cccc2Cl)cc1O 9130760 CHNMEULHCAXTHO-UHFFFAOYSA-N 471.340 6.777 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)ccc1OCCC(C)C 9193056 VCPGWAJCTGKJCY-AREMUKBSSA-N 484.552 5.680 0 40 JKAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)n2)cc1 9206000 HPSUWVHXPJTSSM-UHFFFAOYSA-N 498.926 5.445 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3c(c2=O)[C@H]2CCCC[C@H]2S3)cc1 9232029 MDQNHXXLKACCRQ-RBBKRZOGSA-N 491.682 5.966 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)c3ccc(CNC(C)=O)s3)nc2c1 9254545 DVROWFCSJHSNQM-UHFFFAOYSA-N 462.596 5.583 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 9364348 MZNSUUHIEFVZGM-UHFFFAOYSA-N 453.376 5.136 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3cn(Cc4ccccc4)nc3-c3ccccc3OC)cc2)CC1 9469554 LSQACHGMHUFSIB-UHFFFAOYSA-N 495.627 5.001 0 40 JKAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)c1ccc(C2CCCCC2)cc1 9544423 MFQJSKCWQFFAMT-UHFFFAOYSA-N 454.640 5.223 0 40 JKAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 9634247 DFOBQKBHWIMITL-UHFFFAOYSA-N 493.368 5.208 0 40 JKAB COc1cc2c(cc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1)oc1ccccc12 9634963 MYYPUCVHWAUTMX-UHFFFAOYSA-N 457.404 5.338 0 40 JKAB CC(C)c1n[nH]c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)n1 9662164 FBFJHBHUEGAQLK-HSZRJFAPSA-N 455.587 5.551 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)cc1 9906660 HFQWOZIVDNRWHE-QGZVFWFLSA-N 457.599 6.698 0 40 JKAB Cc1cc(C)cc(Nc2nc(Nc3cc(C)cc(C)c3)nc(N[C@H](C)C(=O)Nc3ccccc3)n2)c1 9933783 ZNPANDRRQFFTKU-OAQYLSRUSA-N 481.604 6.032 0 40 JKAB COc1ccc(C(=O)n2nc(NCc3ccc(Cl)cc3)nc2NCc2ccc(Cl)cc2)cc1 9948539 NWZXUFWFBIRBFV-UHFFFAOYSA-N 482.371 5.506 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)ccc1OC(=O)c1cccs1 10059378 YKVOQGRKQIVXQT-IVZQSRNASA-N 496.654 6.617 0 40 JKAB CCOc1ccc2ccccc2c1C(=O)Nc1c(C(=O)Nc2ccc(CC)cc2)oc2ccccc12 10245444 INSWCYNASUGUEH-UHFFFAOYSA-N 478.548 7.052 0 40 JKAB COc1ccc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1Cl 11120769 CNWNUTGPRHGDJK-UHFFFAOYSA-N 470.978 5.286 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)C(=O)Nc1ccc(C(C)(C)C)cc1 11310803 YIAIDEDLIYWIQI-GOSISDBHSA-N 457.603 5.746 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccccc1OC 11667359 SHDTUEVLHGRKIR-QHCPKHFHSA-N 485.971 5.945 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cnc(SC)n1-c1ccc(F)cc1 12520096 VHGLDRZVHMOINA-UHFFFAOYSA-N 469.460 5.030 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)c1ccc(Cl)s1 12566694 QCCWPIXNOXCIFA-UHFFFAOYSA-N 453.919 6.500 0 40 JKAB CCCCn1c(SCc2nnc(-c3ccc(Br)cc3)o2)nnc1[C@H](CC)N(C)C 12589088 LJKZHWHEIAKBJJ-INIZCTEOSA-N 479.448 5.196 0 40 JKAB O=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)NCc1ccc(Cl)cc1Cl 12620896 ILVXKALJRWACLA-UHFFFAOYSA-N 478.400 6.767 0 40 JKAB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2cccc(O)c2)C(=O)[C@H]13 12659574 JZCAMJGYCFMTGT-RBSGYFCJSA-N 491.628 5.407 0 40 JKAB CCC(=O)N(c1nnc(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)s1)C1CC1 12675775 PYZSCJHISDPAFI-JOCHJYFZSA-N 462.600 5.641 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CN[C@H](C)c3ccc4ccccc4c3)cc2)cc1 12817329 GVWQKZFVRLDTLT-LJQANCHMSA-N 453.542 5.390 0 40 JKAB O=C(Nc1ccccc1C(=O)Nc1nc2c(s1)CCCC2)c1ccccc1Br 13095935 SCHRFPKPZKJFBD-UHFFFAOYSA-N 456.365 5.289 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1Cl)N(Cc1ccco1)C(=O)Cc1cccs1 13497728 LHVFQSUNKSNXMC-QHCPKHFHSA-N 456.995 5.366 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499313 KTQNLGCAUMKZFE-HHHXNRCGSA-N 484.648 5.547 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4ccc(Cl)cc4)cc3c2)S(C)(=O)=O)cc1 13584184 SIGVEBJPQHHQJA-UHFFFAOYSA-N 485.030 6.082 0 40 JKAB CCCCNC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584312 MFDAOISDDUTEIV-UHFFFAOYSA-N 451.013 5.051 0 40 JKAB Cc1ccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)Nc1ccccc1 13669862 CCHIUODUHIONQY-LJQANCHMSA-N 450.604 5.584 0 40 JKAB Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc1 13777555 HXYUHXYAEYHZFZ-XXBNENTESA-N 483.749 6.074 0 40 JKAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)c1ccc(Br)cc1F 14188372 JHZWCFQHERFABV-HNNXBMFYSA-N 455.327 5.674 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(OCc2ccccc2)cc1 14274140 HFOCFDTWTUHAJF-UHFFFAOYSA-N 480.549 5.596 0 40 JKAB Cc1c(NC(=S)NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)cccc1C(=O)O 14274519 JMJKFWWBPYHHCT-PKNBQFBNSA-N 475.353 5.786 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 15657783 PUUPGXQPWDWTPH-GTPODGLVSA-N 456.755 8.596 0 40 JKAB in-vitro Cc1c(-c2ccccc2)sc2nc(SCC(=O)N(c3ccccc3)c3ccccc3)[nH]c(=O)c12 15879576 PVCWODMCFVHBEY-UHFFFAOYSA-N 483.618 6.417 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccccc2)cc1Cl 15912281 FMQFSASYERTOBO-IAGOWNOFSA-N 471.026 5.478 0 40 JKAB C[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccc(Cl)cc4)cc2)N3)C1 15947696 YGBUCHWYAUBILH-ZSEKCTLFSA-N 452.963 6.174 0 40 JKAB Cc1cccc(NC(=O)Cn2nc(CNc3ccc(Cl)c(Cl)c3)n(-c3ccccc3)c2=S)c1 16769432 YLZLKBYJTMPUJY-UHFFFAOYSA-N 498.439 6.269 0 40 JKAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)n2cnc3sc(C)c(-c4ccc(Cl)cc4)c3c2=O)cc1 16894590 YSLWHDBKQUUPAW-CQSZACIVSA-N 495.988 5.463 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Nc2nc(C)cc(Nc3ccccc3)n2)cc1 17026563 ALHXXAYYTSMQMQ-UHFFFAOYSA-N 475.574 5.390 0 40 JKAB COC(=O)[C@@H]1SC(c2ccccc2)=C(c2ccccc2)[C@@H]2C1=C(O)C(=O)N2c1ccc(OC)cc1 19691718 ODGADODKEQKLQK-ZEQKJWHPSA-N 485.561 5.079 0 40 JKAB CN1CCc2nc3sc(C(=O)c4ccc(-c5ccccc5)cc4)c(N)c3c(-c3cccs3)c2C1 19852807 HYJBFOSJEICLDB-UHFFFAOYSA-N 481.646 6.493 0 40 JKAB Cc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccccc1 20049370 INERPRKOEFOEDI-AREMUKBSSA-N 497.060 5.096 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1cnc2ccc(F)cc2c1N1CCN(c2ccc(F)cc2)CC1 20382118 PEVIIVXIDXFTGU-UHFFFAOYSA-N 499.970 5.326 0 40 JKAB CCOc1ccccc1NC(=O)Cn1c(=O)c(CNc2ccc(CC)cc2)cc2ccc(OC)cc21 20940347 VNIYMCBXJKCVDW-UHFFFAOYSA-N 485.584 5.222 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2nccn2-c2ccccc2C(C)C)o1 22133064 UXCFLEYGEAVBDT-UHFFFAOYSA-N 457.559 6.301 0 40 JKAB CCOc1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 22278011 RBYIHKIJXANZQP-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 22428182 BLUNHAPIDWCBKR-MHZLTWQESA-N 494.657 5.411 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 22532747 HBXQSGPBZGYZJK-DEOSSOPVSA-N 466.603 5.201 0 40 JKAB CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 22705143 SRPLHZJVKZHKSS-RZXPCSSPSA-N 469.006 6.654 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c(C)cc1I 22715659 DWWUGBZUSYGYAP-UHFFFAOYSA-N 479.170 5.342 0 40 JKAB CCCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 22740321 QIBPUPDBDMKQPE-ACCUITESSA-N 482.989 6.002 0 40 JKAB CCCOc1cccc(C(=O)N(Cc2c(Cl)cccc2Cl)c2ccc(C(=O)OCC)cc2)c1 22743681 VVXFBRQXKAETCM-UHFFFAOYSA-N 486.395 6.806 0 40 JKAB CCN(CC)C(=O)c1cccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(OC)cc2)c1 23793266 SKDWDJGNDISNOP-UHFFFAOYSA-N 482.584 5.341 0 40 JKAB Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C1\CCCc2c1nc1ccccc1c2C(=O)O 25392777 JXHLXOJYMMOSNM-GHRIWEEISA-N 461.924 6.156 0 40 JKAB O=C1c2ccccc2[C@@H]2CC=C(c3ccc4c5c(cccc35)C(=O)c3ccccc3-4)c3cccc1c32 25694629 STCQYGIJOXODJR-SANMLTNESA-N 460.532 7.563 0 40 JKAB Cc1ccccc1-n1c(SCc2ccc(C(=O)N3CCCC3)cc2)nc2ccccc2c1=O 25697589 LFNTUFCDQPFBQL-UHFFFAOYSA-N 455.583 5.222 0 40 JKAB CC(C)N(CCn1c(S[C@H](C)c2nc(-c3cccs3)no2)nc2ccccc2c1=O)C(C)C 26039956 KRFLZEAASKIUJU-QGZVFWFLSA-N 483.663 5.480 0 40 JKAB CCOc1ccc(N[C@H](c2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 26770769 NZWRAGLGWKQGHF-AREMUKBSSA-N 456.611 7.217 0 40 JKAB C[C@@H](Sc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)c1nc(C(C)(C)C)no1 32754514 BFXZHZAIZIKXHP-CYBMUJFWSA-N 452.605 5.858 0 40 JKAB O=C(CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)c1ccccc1 33602237 DRSYGTYBLYWSRL-MOSHPQCFSA-N 485.367 6.492 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc4ccccc4[C@@H]32)c(C)c1 34367649 TUOLPIKCYZPXOR-QYOOZWMWSA-N 497.982 5.111 0 40 JKAB CCn1c(SCc2ccc(C)cc2)nnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C 35146204 XFTGGKLQDGDTBP-FQEVSTJZSA-N 477.461 6.333 0 40 JKAB CCC[C@@H]1CCc2c(c(-c3cc(OC)c(OC)c(OC)c3)nc3c(-c4ccc(Cl)cc4)cnn23)C1 35325682 HMONEJBZILZUJU-QGZVFWFLSA-N 492.019 6.648 0 40 JKAB COc1ccc(NC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4Cl)c(OC)c3)S2)cc1 35645444 JTFYOPHCPSOYMB-OEAKJJBVSA-N 480.973 6.019 0 40 JKAB CN1CC2=C(N=C3SC=C(c4ccc(F)cc4)N3[C@@H]2c2ccccc2)/C(=C/c2ccccc2)C1 36007034 RJAVOASLMSYNDF-JKGSRKHOSA-N 465.597 6.567 0 40 JKAB CCOc1ccc(C2=NN3[C@H](c4ccc(OC)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 36352164 IIXXVKXMLGSQEQ-NOZRDPDXSA-N 479.374 6.099 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1c1cccc(Cl)c1 39556201 QLUQBYHBMCYISJ-LSHDLFTRSA-N 496.781 6.747 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)N3CCc4ccccc43)n2-c2ccc(F)cc2)cc1 44087022 QYKVCOXIFBIHIU-UHFFFAOYSA-N 459.546 5.368 0 40 JKAB CCN(c1ccc2sc(C(=O)NCc3ccccc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 46059057 AEKMVYXSJOWVPC-UHFFFAOYSA-N 464.612 5.355 0 40 JKAB CC(C)c1ccc(-c2ccnc3c(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)cnn23)cc1 49002947 LEJNVPQHZTZONO-UHFFFAOYSA-N 459.981 5.136 0 40 JKAB CCOc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(C)cc4)cc3)cn2)cc1 49421954 KUTLXWWITMKWJH-UHFFFAOYSA-N 454.530 5.143 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccsc3c2=O)ccc1F 57489434 WFJJQYIZCDMECM-UHFFFAOYSA-N 467.591 5.749 0 40 JKAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)[C@@H](C)Sc3ccccc3Cl)n2)cc1 59368013 GURVUDHEJCRTOH-UONOGXRCSA-N 460.024 5.780 0 40 JKAB C[C@@H](Sc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2s1)C(=O)Nc1nccs1 59489639 PWTUIKXJAALFKH-DNGMOHDESA-N 466.613 5.524 0 40 JKAB COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)c4ccc(F)cc4)sc3c2)c1 59489722 JIESZMNBOBKPGR-UHFFFAOYSA-N 452.532 5.671 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2ccc(C(C)C)cc2)nc1 67294754 CKASBXZJPZCVGM-FVDSYPCUSA-N 476.374 6.507 0 40 JKAB O=C(c1nc2ccccc2s1)N(C[C@H]1CCCO1)c1nc2c(C(F)(F)F)cccc2s1 77099411 VTVLINXYFWSIHN-GFCCVEGCSA-N 463.506 5.751 0 40 JKAB O=C(c1ccc(S(=O)(=O)O)cc1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 95481741 BVNCVADDZKIAMF-KOPYOMKSSA-N 472.566 5.370 0 40 JKAB COC(=O)C[C@H](c1ccccc1OC)c1c(OC)ccc2c(=O)c(-c3ccc(OC)cc3)coc12 96116080 GRFYYNGUTAQDNC-OAQYLSRUSA-N 474.509 5.181 0 40 JKAB biogenic O=S(=O)(Nc1ccccc1Br)c1ccc(Br)c(C(F)(F)F)c1 98072835 HQLBEIKSLHUMRM-UHFFFAOYSA-N 459.081 5.031 0 40 JKAB CC1(C)[C@@H]2CC[C@]1(C)c1nc(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nnc12 100251729 DORXPKWARDAMKP-FQRUVTKNSA-N 460.603 5.356 0 40 JKAB O=S(=O)(/N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccccc1 100894510 BKETWTWKPCSPKH-XTQSDGFTSA-N 471.401 5.258 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)c1 101108270 IBYZXIMWJRVOOK-XJUOHMSHSA-N 499.350 5.062 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102077031 GEGJQTMGEAKWLA-QJCWEMJFSA-N 476.532 5.289 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c3cc(Br)ccc3n2)cc1 102654344 HCEJKWOPQZQTPB-CFFRYYMNSA-N 491.473 7.342 0 40 JKAB Cc1ccc([C@@H]2Nc3ccccc3N=C3C[C@@H](c4cccc(Br)c4)CC(O)=C32)cc1 102861739 MOZIQKIAOURKJM-BCHFMIIMSA-N 459.387 7.387 0 40 JKAB c1ccc([C@H](c2cccc3c2CCCC3)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 104339845 VSAOJESIOWGPCX-PGUFJCEWSA-N 464.652 8.732 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4oc(-c5cccc(Cl)c5Cl)nc4c3)o2)cc1C 107732944 XOHYLZZNQYMXAZ-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cn1)c1sc2cc(Cl)ccc2c1Cl 108238070 YMWFJWBVMURHBR-UHFFFAOYSA-N 461.193 5.492 0 40 JKAB O=C1S/C(=C/c2ccc(F)c(Br)c2)C(=O)N1Cc1ccc(Br)cc1 214893198 SSEOJVWTIMZYKH-OVCLIPMQSA-N 471.145 5.587 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2cccc(Cl)c2)cc1 222756726 FIQKODOVVZIMFP-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 222859938 DNQHIXYMBPJCDB-INIZCTEOSA-N 451.007 5.044 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 223166204 RDBVTOMGGMGEPR-NDEPHWFRSA-N 486.656 5.448 0 40 JKAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223243753 MXANDNWHLVPBLJ-FCHUYYIVSA-N 475.445 5.573 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223415799 NWBKOINRLQABSF-SETSBSEESA-N 484.684 6.045 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223698013 GBALOQPFPUCUEZ-MUAVYFROSA-N 488.647 5.876 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224138921 OKNVTWLTNVBGAI-SSEXGKCCSA-N 498.711 6.391 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 224218225 ZLJIIGQYZDMUDH-RPBOFIJWSA-N 460.002 6.789 0 40 JKAB CC[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C)c1ccc(OC)c(C)c1 224613270 XVSHMAFXIQIQNT-HSZRJFAPSA-N 466.603 5.302 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224737120 VNIFILARRAPRIM-DEOSSOPVSA-N 499.438 5.537 0 40 JKAB COc1cc2c(cc1S(=O)(=O)Nc1cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c1)CCCC2 225252667 JFSRIOSNGLCWGG-UHFFFAOYSA-N 492.641 5.925 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225360135 ATPAWXOXNLFEFO-NRFANRHFSA-N 493.431 5.031 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 225360475 SALPTEOHKBABLO-NRFANRHFSA-N 485.452 5.699 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1C 225432549 IZXWIJMAXZBZQT-MHZLTWQESA-N 477.048 5.747 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc3ccccc3c2Br)[C@H](C)C(=O)NC(C)C)cc1 225529521 MXJZJJYFHBXXAG-LJQANCHMSA-N 497.433 5.231 0 40 JKAB CCOc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccc(C)cc3)n2)cc1 225535101 HGWGDYVPQVTHNL-UHFFFAOYSA-N 484.581 5.494 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1Cl 225632903 HOCVHRVDQUSDGF-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225755040 XMWDPEMWIRFREG-LJAQVGFWSA-N 470.657 5.648 0 40 JKAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225804399 YXVMPMMOWMWMQV-QGZVFWFLSA-N 487.046 5.064 0 40 JKAB CCN(c1ccc2sc(C(=O)N[C@@H](C)c3ccc(F)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 225853647 REZMKFAQQOQFCP-SFHVURJKSA-N 496.629 6.055 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](Cc3cccc4[nH]ncc34)CC2)cc1NCc1cccnc1 257224367 FBNUMIBGOLFDDA-FQEVSTJZSA-N 469.589 5.064 0 40 JKAB O=C(c1ccnc(Oc2ccccc2F)c1)N1CCC2(CC1)CO[C@@H](Cc1cccc(F)c1)C2 257246497 IUIORVCCVZMTNW-QFIPXVFZSA-N 464.512 5.406 0 40 JKAB CC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 408547862 NYWOYPRFDOUKQD-UHFFFAOYSA-N 456.951 5.213 0 40 JKAB COc1cc(C(=O)Nc2ccc(Oc3ccccc3OC)cc2)ccc1OCc1ccccc1 408556821 LVNDEAQUVMZWBX-UHFFFAOYSA-N 455.510 6.327 0 40 JKAB CCCCOc1ccc(C(=O)/N=c2\sc(C)c(-c3ccc(Cl)c(Cl)c3)n2CC)cc1 408561746 KVPCVKQIXCQEIO-RWEWTDSWSA-N 463.430 6.772 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408561829 VTWJWWPBLSGVIG-NRFANRHFSA-N 496.938 5.196 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1 408572192 HHSWBNPNAIFOFW-ACCUITESSA-N 465.987 6.250 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(C)C)cc3)ccc2Cl)c1 408606558 KRWUPSGWNSPIRB-UHFFFAOYSA-N 472.994 5.797 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1Oc1ccccc1 408615361 PJJDVMJKLYEKRH-UHFFFAOYSA-N 476.529 5.452 0 40 JKAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408642662 NRJWRIAIFURTLL-IRLDBZIGSA-N 456.586 6.325 0 40 JKAB Cc1ccc(C)c(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)c1 408642924 OIEIGMQDWHLARJ-GOSISDBHSA-N 479.374 5.850 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cc(Cl)ccc3C)nn2-c2ccc(Br)cc2)c1 408697345 GMTTZQLITBAPQY-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2cccc(Cl)c2)cc1 408698237 MNWTUBCWIALETH-UHFFFAOYSA-N 473.747 6.155 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2ccc(Br)cc2C)c2ccccc2)cc1 408977804 FRRDKHOZRIDTOA-JOCHJYFZSA-N 487.419 5.114 0 40 JKAB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1Cl 409085471 ZKYIPIXIJLZRLD-MOSHPQCFSA-N 456.995 5.318 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)cc1C 409107019 OHBFAUTVPSFERX-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c1-c1ccccc1 409119036 PHGZJMWTWKGDTK-UHFFFAOYSA-N 457.935 5.674 0 40 JKAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409177675 BWYJSMMHLSIRAK-RZVVXSKCSA-N 493.651 6.621 0 40 JKAB Brc1ccc(NCc2cc(Br)ccc2OCc2cccc3ccccc23)cc1 409200230 QZBSFQWWKCFGQI-UHFFFAOYSA-N 497.230 7.556 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCc1ccc(Cl)cc1 409215674 DHFOMUSTOZSXSK-SRZZPIQSSA-N 489.977 5.163 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O 409242749 YCYOWZJBZYUZPO-FYJGNVAPSA-N 466.946 5.567 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409246007 CJTWARMTIIBMGT-WSDLNYQXSA-N 480.923 5.468 0 40 JKAB Cc1ccc(NC(=O)COc2c(Cl)cc(CNc3ccc(Cl)cc3)cc2Cl)cc1Cl 409260641 TYFDINWRSLDDSL-UHFFFAOYSA-N 484.210 7.238 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1F 409264889 LPCZQDQYAOGSQG-UHFFFAOYSA-N 497.773 5.076 0 40 JKAB CCOc1cc(C(=O)Nc2cc(Cl)ccc2Cl)cc(I)c1OCC 409368064 MKPJPEXADQUJHE-UHFFFAOYSA-N 480.129 5.648 0 40 JKAB Cc1cnc(NC(=O)CN2CCC[C@H]2c2csc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)s1 585268770 HJFDCEOVJLHNAX-IBGZPJMESA-N 483.663 5.233 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCCn4ccnc4C)cc3)CC2)c(C)c1 585274213 UFMMGQIJLKLNSF-GDLZYMKVSA-N 477.649 5.073 0 40 JKAB CCOc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cccc(-c2ccc(OC(F)(F)F)cc2)c1C)CC3 585293970 FREYJZPOWRJUEB-UHFFFAOYSA-N 494.513 6.639 0 40 JKAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=S)N1c1ccc(F)c(Cl)c1 625243 RDFYOHDWZPYYSG-FYYLOGMGSA-N 461.949 5.608 0 40 JKAB biogenic CCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 651168 JTSAATRHGQPZBG-UHFFFAOYSA-N 458.587 5.029 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)Nc1cc(Cl)ccc1Cl 887586 GBHYAEGKSCVCPU-UHFFFAOYSA-N 475.357 5.330 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1OC 922419 DRNRZDMERKGYAI-RUZDIDTESA-N 498.670 5.593 0 40 JKAB O=C(OCc1ccccc1)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 990546 YLLIHVKDJXWVGT-HCXPYDJZSA-N 485.539 5.440 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)cc1 990555 ZKCKDHJYQASJQK-UHFFFAOYSA-N 468.292 5.142 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)c(Br)cc1OC 1097417 WFQZAVUILLBABP-ZDLGFXPLSA-N 464.337 5.106 0 40 JKAB COc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(C)cc2)cc1 1104166 MHUCBQYRLLHKEF-UHFFFAOYSA-N 465.600 5.112 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1CCc1ccccc1)Nc1ccc(Cl)cc1 1223693 TVIGUDNLOYFQMM-UHFFFAOYSA-N 464.978 5.278 0 40 JKAB O=C(CSc1ncc(-c2ccc(F)cc2)n1C1CCCC1)Nc1ccc(N2CCCC2)cc1 1339956 KIACGNJVRSULSS-UHFFFAOYSA-N 464.610 6.135 0 40 JKAB Cc1sc(NC(=O)c2cccnc2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1F 1354514 PGXPSPCJRMNNSN-UHFFFAOYSA-N 458.518 5.108 0 40 JKAB COC(=O)c1c(NC(=O)COc2cc(C)c(Br)cc2C(C)C)sc(C)c1C 1786335 XGKCAKISHOLGJM-UHFFFAOYSA-N 454.386 5.363 0 40 JKAB Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nc2ccccc2s1 1826433 VUFBYCNZBJBTNO-UHFFFAOYSA-N 486.734 7.498 0 40 JKAB O=c1c(Oc2ccccc2Br)coc2cc(OCc3ccc(Cl)cc3Cl)ccc12 1939998 AGUOOBZHYYDRGM-UHFFFAOYSA-N 492.152 7.234 0 40 JKAB biogenic Cc1ccc2nc(-c3ccc(OC(=O)c4ccccc4I)cc3)sc2c1 2061941 VBXKSWBSNRTPHI-UHFFFAOYSA-N 471.319 6.096 0 40 JKAB CCCCCCOC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 2068369 XJDWJKLCXCOQDF-XQOSCOKLSA-N 479.576 5.820 0 40 JKAB Cc1cccc2c(Sc3ccccc3)c(CC(=O)Nc3ccccc3)n(Cc3ccccc3)c12 2204623 HCARAPLNNULHFC-UHFFFAOYSA-N 462.618 7.330 0 40 JKAB Cc1cc(C)c2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3ccc(F)cc3)sc2c1 2228205 FXPLKLNMYACAAJ-HSZRJFAPSA-N 470.525 6.217 0 40 JKAB CCCCCCSc1nnc2c3c4c(sc3nc(SCCC)n12)COC(C)(C)C4 2361466 TXPBVXYVOLQLES-UHFFFAOYSA-N 450.699 6.365 0 40 JKAB COc1ccc(Cl)c(Nc2nc(Nc3cc(OC)ccc3Cl)nc(N3CCCCC3)n2)c1 2376956 FHPDGLBIAMFOIA-UHFFFAOYSA-N 475.380 5.673 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)cc1OC 2403155 RBWMFSRBIZRDGV-DEOSSOPVSA-N 493.918 5.391 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2ccc(Cl)c(C)c2)cc1 2426103 FBDAFCUIJQVABL-UHFFFAOYSA-N 462.977 6.283 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 2441823 ABSYLSOSEBFCOH-XMMPIXPASA-N 455.510 5.260 0 40 JKAB COc1ccc(CCn2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1OC 2448475 RUHGJEQMKZBVSK-UHFFFAOYSA-N 499.615 5.047 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(C)cc3)nc3ccccc3c2=O)cc1OC 2619335 DLMCYMWVJQZQRQ-KRWDZBQOSA-N 460.555 5.075 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1 2922388 YVRVJWCKFVLETB-LLVKDONJSA-N 454.423 6.339 0 40 JKAB O=C(COc1ccccc1)Nc1cc(C(F)(F)F)cc(NC(=O)COc2ccccc2)c1Cl 3166872 QDKMTZVAVDLVBM-UHFFFAOYSA-N 478.854 5.394 0 40 JKAB COC(=O)c1ccc(CSc2nnc(Cc3cccc4ccccc34)n2-c2ccc(C)cc2C)cc1 3252378 HMSVNUZPHHEECF-UHFFFAOYSA-N 493.632 6.707 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1ccccc1F 3315863 RQLIYGLTWRYMPD-UHFFFAOYSA-N 464.290 5.843 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)C(C)C)cc1 3350794 MWALYUOSPDSYSM-VWLOTQADSA-N 473.573 5.039 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)Nc1ccccc1N1CCOCC1 3362688 ZFVMQJIMMZHTPF-ZHACJKMWSA-N 471.388 5.035 0 40 JKAB COCCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(C(C)(C)C)cc1 6074145 GOXDWXRYAZURKN-UHFFFAOYSA-N 480.634 5.213 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1 6480840 KEEIWBRDZNPNQI-UHFFFAOYSA-N 467.363 6.133 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)c3ccc(Br)cc3)sc3c2CCCC3)cc1 8445652 LIOVQBIKVBEMDT-UHFFFAOYSA-N 485.403 5.903 0 40 JKAB C[C@@H](Oc1ccc(Br)cc1Br)C(=O)Nc1ccccc1Oc1ccccc1 8453345 PKDKWHXRYQJPBO-CQSZACIVSA-N 491.179 6.410 0 40 JKAB COc1ccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1 8754971 JKFBPBLSHZPODE-HXUWFJFHSA-N 490.003 6.078 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)N(Cc1ccccc1)Cc1ccccc1 8759143 DPIFUPADQOJKDX-UHFFFAOYSA-N 494.414 5.820 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 8765789 YUWLXNRVXPCKSB-UHFFFAOYSA-N 461.539 5.542 0 40 JKAB COc1ccc2c(-c3cc4ccc(OC/C=C/c5ccccc5)cc4oc3=O)cc(=O)oc2c1 8791001 CLFHRNREVAZNJY-VMPITWQZSA-N 452.462 5.667 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1F)c1ccc(Cl)cc1 8810155 CMDYUMFROLGCBR-UHFFFAOYSA-N 494.975 5.799 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4c(OC)cccc4OC)cc3n2)c(C)c1 8832215 QAEWERZZINDGDR-UHFFFAOYSA-N 473.577 5.153 0 40 JKAB CCCCc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(OC)cc3)n2)cc1 8851485 JLOODLPDAGVXKF-UHFFFAOYSA-N 469.632 5.406 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(Br)c3)cs2)cc1 8852889 QWKFTXUMFRWJLN-UHFFFAOYSA-N 476.421 5.126 0 40 JKAB S=c1n(C2c3ccccc3Oc3ccccc32)nc(COc2ccccc2)n1-c1ccccc1 8855084 IJZJUAIAIJAYCL-UHFFFAOYSA-N 463.562 6.726 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1F 9090730 LKLYUYSEKHXSID-UHFFFAOYSA-N 487.984 5.523 0 40 JKAB C/C(=C\c1ccccc1)[C@H]1C(=O)N(c2c(C)cccc2C)CC(=O)N1c1ccc(Br)cc1 9129610 IJWZZZRXRVBBPU-WFTVZMDTSA-N 489.413 5.918 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)cc1 9211028 UUGQYVUJUCEIPJ-AREMUKBSSA-N 468.553 6.205 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)c(Cl)c4)=NN32)c(C(=O)O)c1OC 9216612 SNIMEQHMORWIBL-YADARESESA-N 499.350 5.951 0 40 JKAB COc1cc(NC(=O)CCc2c(C)c3cc4c(C(C)(C)C)coc4cc3oc2=O)cc(OC)c1OC 9303779 OAUUHQMRUWZPLX-UHFFFAOYSA-N 493.556 5.742 0 40 JKAB CC(C)Oc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9333925 HEJXLZCSBLFZDX-ZCYQVOJMSA-N 463.375 6.479 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1 9366594 ZSQHFNDYCVXRCM-UHFFFAOYSA-N 459.902 5.520 0 40 JKAB O=C(NCCn1cc(SCC(=O)N2CCCCC2)c2ccccc21)c1ccc(Cl)cc1Cl 9391979 KNKSREZABMEEHD-UHFFFAOYSA-N 490.456 5.483 0 40 JKAB O=c1c2ccccc2nc(SCc2cn3cc(Br)ccc3n2)n1-c1ccccc1 9403793 XQJWJEBYTRZHPO-UHFFFAOYSA-N 463.360 5.088 0 40 JKAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccccc2C)CSC3)cc(OCC)c1OCC 9404493 QPTKGESZXDPODZ-UHFFFAOYSA-N 467.591 5.376 0 40 JKAB Cc1ccc(CSc2ncc(Br)c(C(=O)Nc3nonc3-c3ccccc3)n2)cc1 9410286 GSFKEFWDYGAMHX-UHFFFAOYSA-N 482.363 5.142 0 40 JKAB Cc1cc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)n(-c2ccccc2)n1 9410466 DGPOIAOQPRCXMD-WMZOPIPTSA-N 472.496 5.351 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4[nH]3)[C@@H](c3ccc(OC)cc3)C2)cc1 9444011 UTQDAOARJOHTLO-XMMPIXPASA-N 472.570 5.050 0 40 JKAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1 9455843 WXARFEOGCWPZKB-UHFFFAOYSA-N 469.614 6.208 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCc4ccc(C(F)(F)F)cc4)nn3)s2)c1 9578016 USOQGVCNJGMVRO-UHFFFAOYSA-N 473.545 6.895 0 40 JKAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9614715 UHVKSFTWBVLPQM-UHFFFAOYSA-N 452.601 5.192 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)N1CCCCCC1 9805469 MBAWZDPUGCDKMV-JLPGSUDCSA-N 473.598 5.280 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)o2)c1 9909585 ZFLBFSSLWKRXDE-KRWDZBQOSA-N 480.615 5.065 0 40 JKAB C[C@H]1Cc2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2N1S(=O)(=O)c1ccccc1 10326038 FHXUFKZONKPKCJ-QHCPKHFHSA-N 496.632 5.669 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)c2C)cc1 10334690 TXPNJCVAZLQDRD-UHFFFAOYSA-N 484.621 5.947 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)C(C)C)cc4)n3)oc12 10750884 ULMXGUABBPNUNA-UHFFFAOYSA-N 470.572 5.389 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)c1ccc3ccccc3c1)CC2 11726257 VGLLRLGQXFBKOF-NDEPHWFRSA-N 481.592 6.292 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccc(OC)cc3)C2)cc1 11852693 GOLJCQUDZNWFKF-IBGZPJMESA-N 455.308 5.051 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OCc4ccccc4F)c(OC)c2)CC(=O)O3)cc1 12370972 PNDYGBKSTFCNCK-HXUWFJFHSA-N 474.488 5.253 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(-c3[nH]nc(-c4ccccc4)c3-c3nc4ccccc4[nH]3)cc12 12578914 MUXHZYDGWVGJMZ-UHFFFAOYSA-N 472.577 6.996 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 12599866 ZFQAOMAQGURLNJ-JCWFFFCVSA-N 480.004 6.716 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 12845699 XCAQVZHBAGIRFO-UHFFFAOYSA-N 456.539 5.185 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3csc(-c4ccc(C(C)C)cc4)n3)n2)o1 12870841 FNNTWWYMFKIAHA-UHFFFAOYSA-N 466.588 5.538 0 40 JKAB O=c1cc(Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c2ccc(Br)cc2o1 13001985 OXMUQTWFGHGHJL-UHFFFAOYSA-N 483.318 5.181 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nnc1-c1ccc(OC)cc1 13002688 ORCKCGYOEZCUJU-LJQANCHMSA-N 493.614 5.098 0 40 JKAB COc1ccc2c(COC(=O)c3ccccc3SCC(=O)Nc3ccc(C)cc3)cc(=O)oc2c1 13068851 ZVWLFNAVBGMXLY-UHFFFAOYSA-N 489.549 5.198 0 40 JKAB COc1ccc(-c2nn(CN(C)Cc3ccc(F)cc3)c(=S)n2C2CCCCC2)cc1OC 13071950 SLIHVDPNJGTNIM-UHFFFAOYSA-N 470.614 5.832 0 40 JKAB COc1ccc(-c2nc(C)c(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)s2)cc1OC 13110106 IQVAQIIUPVYQDX-UHFFFAOYSA-N 489.601 5.373 0 40 JKAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCc2c(Cl)cccc2Cl)c1 13129365 MPFQWKUFVQUGAC-OAHLLOKOSA-N 476.381 5.490 0 40 JKAB Cc1ccc(-c2csc3nc(CSc4nnc(Nc5c(C)cccc5C)s4)[nH]c(=O)c23)cc1 13134235 KGGMJLVJMUJPOM-UHFFFAOYSA-N 491.667 6.464 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494821 OKZHVIUPUMBWGN-HHHXNRCGSA-N 498.675 6.099 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13495800 CWJZECASLISFSW-XMMPIXPASA-N 472.637 5.164 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N(Cc1cccnc1)C(=O)Cc1cccs1 13497700 QVAGKOAAGJMAIS-DEOSSOPVSA-N 468.022 5.168 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 13498342 GJQIYLJBFLZENA-VWLOTQADSA-N 450.579 5.259 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500151 SBLLAVNZAOWSAY-HSZRJFAPSA-N 450.631 5.254 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c(C(=O)O)c1OC 13551516 IYFAHPNSDSFLCK-QDPGVEIFSA-N 480.520 5.798 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)cc1 13576012 YJSIXGXGHIDRQZ-UHFFFAOYSA-N 450.538 5.141 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)Nc4ccc(F)c(Cl)c4)ccc32)cc1 13583711 FFIMUTHGBACVRR-UHFFFAOYSA-N 458.942 5.181 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCCc2ccccc2)cc1)c1cccc(Cl)c1Cl 13612142 AAKDOSVMVKCEJB-UHFFFAOYSA-N 491.440 5.322 0 40 JKAB c1ccc2c(c1)CCC[C@H]2N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc4c(c3)OCO4)=NN12 13758038 QIJHRSHWWHXCIW-KAYWLYCHSA-N 493.607 5.829 0 40 JKAB CC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 13936121 WCLWJJKXBORVJU-UHFFFAOYSA-N 459.980 5.152 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc(-c3ccccc3F)n2C2CC2)c2ccccc2)cc1 14071245 OLVUOPUGNBRZNZ-HSZRJFAPSA-N 458.562 6.200 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 14155025 VVDDVGAGSYGGBZ-UHFFFAOYSA-N 450.604 5.790 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(Cl)cc3)cc2)c1 14186175 WNIZCMSRYLXRLF-KRWDZBQOSA-N 475.035 5.877 0 40 JKAB C[C@H](Nc1nc(CSc2ccccc2)nc2sc3c(c12)CCC3)c1cccc(S(N)(=O)=O)c1 14241629 PLRSENIEMBNQFW-HNNXBMFYSA-N 496.683 5.293 0 40 JKAB CN(C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 14270124 FOWDEVKNURALQK-CSKARUKUSA-N 460.386 5.846 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 14271906 APPGNVQHMXSDRH-HXUWFJFHSA-N 459.615 5.771 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(Cl)cc3)CC2)cc1 14291212 FEZNCVOOOYLLQJ-UHFFFAOYSA-N 468.384 5.517 0 40 JKAB CCCN(C(=O)c1ccc(CS(C)(=O)=O)cc1)c1nc(-c2ccc(Cl)cc2Cl)cs1 14819868 GHYDPZWNCJXLFR-UHFFFAOYSA-N 483.442 5.718 0 40 JKAB Cn1c(CC(=O)Nc2cccc(Br)c2)c(Sc2ccccc2)c2ccccc21 15305191 QPUTXMOGDFVBRH-UHFFFAOYSA-N 451.389 6.273 0 40 JKAB COc1ccc2cc([C@@H](C)C(=O)N(C)CC(=O)Nc3ccc(Br)cc3C)ccc2c1 15554055 OSDZALWGAKLURI-MRXNPFEDSA-N 469.379 5.120 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc3c(c2)CCC3)nnc1-c1cccnc1 16072101 JPPZWTXGFWXUGS-GOSISDBHSA-N 455.587 5.246 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)CSc1ccc(Cl)cc1 16284376 VEXBRZVGTGOBIH-UHFFFAOYSA-N 458.974 6.266 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1nc(NC(=O)Nc2cccc(Cl)c2)nc(-c2ccccc2)n1 16493425 QEPNIFVYELMHSM-UHFFFAOYSA-N 494.342 6.133 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(C(=O)Nc4nc(-c5ccc(C)o5)cs4)s3)n2)o1 17121676 KYAVPBJPVLWUCW-UHFFFAOYSA-N 496.595 6.303 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Oc1ccccc1Cc1ccccc1)c1ccc(Cl)cc1 18193322 XHUAZHBFXRQEQC-UHFFFAOYSA-N 481.901 7.994 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 20455436 OXUFYDJXTMUZAY-IBGZPJMESA-N 487.021 5.120 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c1 21577641 XFGUQFRORWQTMN-NRFANRHFSA-N 497.595 5.825 0 40 JKAB COc1cc(CNC(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccc(Cl)cc1 22076247 GVXHBVDUQSRTDC-UHFFFAOYSA-N 468.863 6.995 0 40 JKAB S=c1[nH]nc(-c2ccccc2)n1NCc1ccc(OCc2ccc(Cl)cc2Cl)cc1 22109989 VYRDJUHIUYEADL-UHFFFAOYSA-N 457.386 6.237 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccccc3I)o2)cc1Cl 22572796 FMGRMQKDVSDXSS-PKNBQFBNSA-N 463.702 6.165 0 40 JKAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC(Cc3ccccc3)CC2)cc1 22626397 FNBNPADASLEPQY-HSZRJFAPSA-N 462.619 5.248 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)cc1 22713289 XHQFVDCSIVVLTC-GOSISDBHSA-N 477.004 7.803 0 40 JKAB COc1ccc(Cn2nc(-c3cccc(OC)c3)c(Br)c2-c2cccc(OC)c2)cc1 22715768 FGTAUNUUNZUAMB-UHFFFAOYSA-N 479.374 6.054 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3nc(-c4ccccc4)cs3)o2)cc1Cl 22716729 KCXNVGGLOWVWMM-ZRDIBKRKSA-N 480.014 6.558 0 40 JKAB COc1cccc(-c2nn(Cc3ccc(Cl)cc3)c(-c3cccc(OC)c3)c2Br)c1 22741233 SHZHSIZTFQANNL-UHFFFAOYSA-N 483.793 6.699 0 40 JKAB CCc1nc2sc([C@H](c3ccc(Cl)cc3Cl)N3CCN(c4ccccc4)CC3)c(O)n2n1 22854580 CYWKFRJJEZTKSB-FQEVSTJZSA-N 488.444 5.277 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1Cc1cccs1 27489108 JEKVKVRTXBGIHT-SANMLTNESA-N 489.427 7.949 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)cc1 27580780 ADHSGJRMCYYYCW-UHFFFAOYSA-N 480.520 6.587 0 40 JKAB CCCOc1ccc(C(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)cc1 28049207 YPPCTIABPLZWMJ-UHFFFAOYSA-N 453.608 5.343 0 40 JKAB COc1ccc(Sc2cc3c(cc2NC(=O)c2ccccc2Br)n(C)c(=O)n3C)cc1 28049336 SBFKPEORBVNIKH-UHFFFAOYSA-N 498.402 5.052 0 40 JKAB COc1ccc(/C=C2\SC(=O)N\C2=[N+]2/N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)cc1 32594728 RYICRLLKYBWYPP-TWBKXSQYSA-O 470.574 5.461 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCc3cc(C)ccc3C)nc2c1 33077636 WBQCOMPSUVCPPU-UHFFFAOYSA-N 485.653 6.051 0 40 JKAB COc1ccc(-c2c[nH]c3c(SCC(=O)Nc4ccc(OC)c(Cl)c4)ncnc23)cc1 33169971 AHEFNTCYMWGOMA-UHFFFAOYSA-N 454.939 5.026 0 40 JKAB COc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1cccc(Cl)c1 33737719 JEZPNJIVYNKWEF-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 33858532 XRFZVZZKYHBWBA-UHFFFAOYSA-N 452.576 5.156 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sccc1-c1nc2ccccc2s1 38493060 MAKSHRJRPKVODM-UHFFFAOYSA-N 451.960 6.894 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccccc2F)cc1Br 38615796 ZZRFFATUBRKTOO-UHFFFAOYSA-N 468.278 5.826 0 40 JKAB COc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCN(C(=O)c4ccsc4)CC3)sc2c1 40062688 CDNHZNDBROVFMG-UHFFFAOYSA-N 491.638 5.452 0 40 JKAB CN1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1c(C(F)(F)F)cccc12 43732330 MRJZHBOTFXSZKK-PWAGRJGVSA-N 485.893 5.130 0 40 JKAB O=C(NC1CCCCC1)[C@@H](/C(Cl)=C/c1ccccc1)N1CCC(Cc2ccccc2)CC1 57541677 LMKXEKMTOYJLIZ-JYBZDAIYSA-N 451.054 6.039 0 40 JKAB O=C(O)c1ccccc1C(=O)Nc1ccc2nc(SCc3ccc(Cl)cc3)sc2c1 59417541 DGTDKCPQPKYMQS-UHFFFAOYSA-N 454.960 6.193 0 40 JKAB O=C1CCCc2c1n(CCN(Cc1ccccc1)Cc1ccccc1)c1ccc(C3CCCCC3)cc21 61852310 RAWFXUXAULYNDD-UHFFFAOYSA-N 490.691 7.910 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)Nc1ccc(Cl)cc1F 67207759 MSHWKHKNOOLORN-UHFFFAOYSA-N 493.695 5.538 0 40 JKAB COc1ccc([C@H](C)NC(=O)c2ccc(Oc3nccnc3N3CCC(C)CC3)cc2)cc1OC 67334470 ASODGOVUVLBIBP-IBGZPJMESA-N 476.577 5.013 0 40 JKAB C[C@H](CCC(=O)NCc1ccncc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 72325301 JEQAQJJLUJSSQN-RGHZRNNISA-N 482.709 5.105 0 40 JKAB biogenic CC(C)(C)c1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(C(C)(C)C)c1O 95949535 ZTPSJSRBQJQIGS-UHFFFAOYSA-N 470.701 6.894 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3cccc(OC)c3)CC2)N=C1c1ccc(Cl)cc1 96399228 GLMDYBUPMYDRPN-UHFFFAOYSA-N 471.026 5.717 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(O)=C2[C@H]1c1ccc(OC)cc1 100429313 NBMXHYFAFIQFLW-YKGWIAGDSA-N 466.581 6.964 0 40 JKAB O=C(CCCCCCN1CCN2CCC[C@H]2C1)N1c2ccccc2Sc2ccc(Cl)cc21 100923808 QDZLSZKODUOQHK-NRFANRHFSA-N 470.082 6.200 0 40 JKAB CC1=C(CC(=O)N[C@H](CO)Cc2ccccc2)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 101488282 XRELKWZRPOLXIU-IMUDKJAXSA-N 489.612 5.001 0 40 JKAB COc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)c1 102764518 XXABJDWWKJLUQA-FDFHNCONSA-N 469.324 5.053 0 40 JKAB COc1ccc([C@H](CC(=O)c2ccccc2)[C@H]2C(=O)N(Cc3ccc(Cl)cc3Cl)N=C2C)cc1 102890171 HRPNSIGCKYCBPV-OZXSUGGESA-N 495.406 6.393 0 40 JKAB C[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 102984681 UATOLYRPWRIZES-SNJRAOIRSA-N 483.567 6.165 0 40 JKAB Cc1cccc(OCCOC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(O)cc2)CC3)c1 103140829 BQTRGGJWSBKGSX-UZYVYHOESA-N 451.522 5.971 0 40 JKAB COc1cccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)Cc2ccccc2)c1 104165482 NTLACRSBMNVMGO-GDLZYMKVSA-N 466.581 6.730 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)o1 106737192 QIBUNLILWRRSMS-WNFQYIGGSA-N 497.912 5.572 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCc1ccc(Cl)cc1Cl 108191946 ADGSUZHLAVSKBT-UHFFFAOYSA-N 450.435 6.908 0 40 JKAB CNC(=O)OCCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 118927352 FFPJXROPWLFEGB-SKLSRHMJSA-N 489.785 7.849 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 138155364 HFGSQOYIOKBQOW-QFGXNLFWSA-N 472.710 6.060 0 40 JKAB biogenic,in-vitro COc1cccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1 138985234 AOFXGFOJTHMXFZ-UHFFFAOYSA-N 481.335 6.013 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 222594686 ITNHQEVKDGWFFP-OAQYLSRUSA-N 451.007 5.044 0 40 JKAB C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 222724877 WMNNZTUWWASEAD-SFHVURJKSA-N 471.384 5.106 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C(C)C)o2)c(Br)c1 222849942 MWQZXPWIRPINRX-NHCUHLMSSA-N 456.409 5.793 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 223045442 IJHWUBJPESFPNA-NHCUHLMSSA-N 461.418 5.188 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 223368993 GKMAGLSYYVLWQO-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 223428063 HWVNUSBUJQJZFZ-SQHAQQRYSA-N 472.629 5.237 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)ccc1C 223467393 VMNYOROSQSWECR-LSYYVWMOSA-N 486.656 5.545 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc(C)c1Cl 223855740 CTLJRVVVOLYRLP-SFHVURJKSA-N 477.432 5.465 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223909302 FRUUMHPTEQCJAH-RPWUZVMVSA-N 475.021 5.164 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224342631 OCRICGJNYCITEQ-AREMUKBSSA-N 463.021 5.806 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1ccco1 224361038 XWWBCCQJDLJGMQ-SXOMAYOGSA-N 470.642 6.442 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 224488797 XTRRXDVXXIUABO-QHCPKHFHSA-N 491.459 5.855 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccccc1OC 224576395 AGTATMSRLBCFKQ-UHFFFAOYSA-N 456.336 5.688 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCCC1 224677853 KVCOFBBGFVRQQX-GOSISDBHSA-N 477.432 5.547 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224738436 DADZUMGSAWRPSS-SANMLTNESA-N 495.088 5.738 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224782726 KHUMXVWWUWSSAL-LJAQVGFWSA-N 498.667 5.690 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224844375 UVKBXINIUFWBBE-MHZLTWQESA-N 492.660 5.532 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2ccc(C)c(Cl)c2)cc1 224903408 DMBVKACJQFRRKB-UHFFFAOYSA-N 498.048 5.391 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)o2)cc1 224909627 RGFVDIWTUJLUJJ-UHFFFAOYSA-N 472.850 6.942 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1Cl 224969265 NBTOMLWZKURJRM-BJKOFHAPSA-N 461.974 6.181 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1 224986394 QSDSBAQGHWPFNB-UHFFFAOYSA-N 493.412 5.899 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(-c3ccccc3)c2)N1CCCNc1ccccc1 225059221 IAXMMCHTJIQJNC-CLJLJLNGSA-N 453.615 5.347 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)N[C@@H](C)CC)cc1OCC 225200307 PCVJNFZSDQRZNL-VQTJNVASSA-N 489.056 5.402 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 225263412 PDPMWWVGZPOKHY-MHZLTWQESA-N 474.670 5.725 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 225307181 FCBWWQBPPNXZEI-SANMLTNESA-N 493.047 5.584 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225308427 NHXMIUMPHOVKSZ-GDLZYMKVSA-N 486.631 5.766 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1NC(C)=O 225332017 RFWMYCYAKXVOTL-JWQCQUIFSA-N 475.618 5.142 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225338884 IKXNSJZIOQPERW-IRXDYDNUSA-N 495.447 5.275 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225355346 COZREFLLVFLVOO-HSZRJFAPSA-N 493.475 6.003 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)c1 225636565 QWDZSEUVCTVASC-VSGBNLITSA-N 496.636 5.960 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(-c2ccccc2)c1 225696100 OQANQISJONQKSC-SVBPBHIXSA-N 481.625 5.182 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 225738313 NQBKWQDMECXHGU-QVKFZJNVSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 225739140 UVDABASXNVGDGT-MBSDFSHPSA-N 479.448 5.711 0 40 JKAB CC(C)c1ccc(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)cc1 225838172 FGVFWIXLBJYSPV-UHFFFAOYSA-N 461.303 5.036 0 40 JKAB CCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC4CSC4)cc3)OC2)c2ccccc12 225922231 CSKJPXKFKBAZAX-UHFFFAOYSA-N 479.598 5.423 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2-c2ccc(C(=O)O)o2)cc1 226355068 AWMRAAWAMVSAAD-UHFFFAOYSA-N 456.951 5.723 0 40 JKAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@]21C(=O)c1cc2ccccc2oc1=O 230044754 LINDDCBRTACJGL-XDAJTCOGSA-N 484.891 5.221 0 40 JKAB O=c1[nH]c2c(s1)[C@H](c1ccc(-c3cc(Cl)ccc3Cl)o1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 245237995 BTCQDSXCVJQHHZ-QQOARUNFSA-N 450.412 6.656 0 40 JKAB COC(=O)C[C@@H](C)[C@@H]1CCC2=C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]21C 253614348 QKNHNHZJMQSAHF-YJDHTQIESA-N 474.638 5.382 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2cccc(C(F)(F)F)c2)N1 257297377 RGZJAKKMPAXUOV-BVSLBCMMSA-N 492.630 6.175 0 40 JKAB Cc1cc2cc(C(=O)N3CCC[C@H]3c3cccc(-c4cccc(C(F)(F)F)c4)n3)ccc2o1 257322001 WEFWRTIMFZZBRX-QHCPKHFHSA-N 450.460 6.799 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260938996 QAOOOQXKSVOQRC-IERDGZPVSA-N 471.450 5.341 0 40 JKAB C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc([C@H]3CC[C@H](CCC)CC3)cc2)cc1 306122769 YRCRSTBFFALONF-SOAUALDESA-N 492.656 7.648 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1C 408559604 MUGYDLSGJWEMJE-UHFFFAOYSA-N 494.613 5.225 0 40 JKAB C[C@H](C(=O)Nc1c(Cl)cccc1Cl)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 408578711 LQKOJSMCTWBMRS-OAHLLOKOSA-N 479.385 5.579 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(OCc4ccccc4)cc3)C(=O)[C@@H]2C1 408682701 LGDFJZNAJZPRAE-ILBGXUMGSA-N 466.537 5.364 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2ccc(Cl)cc2)cc1 408696124 WMTRHTFKPKWBCX-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nc2-c2ccccc2)cc1 408696908 GBBLFLISWXQMGZ-UHFFFAOYSA-N 491.389 6.081 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccccc3Cl)nc2-c2ccc(Cl)cc2)cc1 408697411 HCRCTDWUOVZYDW-UHFFFAOYSA-N 453.329 5.892 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2cccc(Cl)c2C)cc1 408698762 PGFHQSVGWJAJRY-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CN1C(=O)S/C(=C\c2ccc(OCc3ccc(Br)cc3)c(Br)c2)C1=O 408809741 HVPUJDULAQEEOD-SXGWCWSVSA-N 483.181 5.457 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(Cl)cc3)cc2)cc1C 408924402 IEJGNCYNQUPUND-UHFFFAOYSA-N 475.035 5.879 0 40 JKAB CCCc1sc2nc(SCCc3ccccc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409120931 USOZVBKVTAZEDG-UHFFFAOYSA-N 455.048 6.696 0 40 JKAB CC(C)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 409137774 XTPNSRHIIXUXRE-UHFFFAOYSA-N 477.413 5.951 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)ccc1O[C@H](C)CC 409177631 HDABMHREMODZRP-HAFIMRKLSA-N 482.602 5.500 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)COc3ccc(Cl)cc3Cl)cc2)cc1 409182517 MBDHBKVTXQNHAD-UHFFFAOYSA-N 473.308 5.326 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)c1 409214450 XMEZSLPZOFORJA-NDENLUEZSA-N 494.550 5.042 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409227616 QWDFOKMJJYGNFJ-ZVHZXABRSA-N 490.987 6.027 0 40 JKAB O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SCc3cc(Cl)ccc3Cl)sc2c1 409337736 UJPVGWWXDYJEKA-IYBDPMFKSA-N 477.438 6.575 0 40 JKAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(CC)cc3)C2=O)ccc1Cl 409352972 ZROCZJVRSWOZJG-NDENLUEZSA-N 486.977 5.144 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1OC 409359603 KJABBMGCQDFDRB-UHFFFAOYSA-N 497.473 5.778 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409382921 YAMRREABXJFNOL-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB O=C(CCN1CCN(c2ccccc2)CC1)N1c2ccccc2Sc2ccc(Cl)cc21 575443623 WYCUFLWWKWNSHK-UHFFFAOYSA-N 450.007 5.682 0 40 JKAB COc1ccc(CCC(=O)N2CCCCCCCCN(C(C)=O)c3ccccc3C2)c(OC)c1OC 643569633 NBYWDZPLZISZQM-UHFFFAOYSA-N 496.648 5.381 0 40 JKAB O=C(Cc1c(F)cccc1Cl)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643576072 ORNWLFQEFORXHT-UHFFFAOYSA-N 468.956 6.191 0 40 JKAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCc2ccccc2Cl)Cc2cc(F)c(F)cc21 643581214 DRRWRXDITZVCAS-UHFFFAOYSA-N 492.010 5.048 0 40 JKAB CC(C)Oc1ccc(CN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3cccc(C(C)C)c3)CC2)cc1 2037854337 UNBNIMBJQYCRIH-ICTDUYRTSA-N 496.648 5.042 0 40 JKAB Cc1nc2ccc(CCC(=O)N3CCN(Cc4ccccc4)CCCNc4ccccc4C3)cc2[nH]1 2037884748 FUYNHASUCKZBHD-UHFFFAOYSA-N 481.644 5.151 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3ccc(Cl)cc3F)CCCC[C@H]12 2037980647 CQJDADGPWXSYJO-JWQCQUIFSA-N 475.004 5.164 0 40 JKAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1 923520 KYNJHYTZLFOPDV-LJQANCHMSA-N 475.593 5.505 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1 925185 ZFZUNLCTQVHEAJ-UHFFFAOYSA-N 464.978 5.251 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)CC1 997418 PCPBODXGCGLKGU-UHFFFAOYSA-N 451.570 5.490 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2CCc2ccccc2)cc1C 1223716 LLTCCIVEARVFBR-UHFFFAOYSA-N 458.587 5.241 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3ncn12)C[C@@H](C(C)(C)C)CC4 1326996 MPTAPGMUTXPPMB-HNNXBMFYSA-N 495.674 5.620 0 40 JKAB CCOc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(F)cc2)cc1 1333168 NRLLZFLVUNNNKL-RUZDIDTESA-N 488.494 5.180 0 40 JKAB COc1cc2cc(CN(Cc3ccc(C)cc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC 1335724 HGMFQCWPTZSBFW-UHFFFAOYSA-N 475.520 5.227 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1cccc(C)c1 1340130 AOMBHGQMXBWLGL-UHFFFAOYSA-N 464.620 5.073 0 40 JKAB CC(C)c1nc(SCC(=O)Nc2ccccc2N2CCOCC2)c2c3c(sc2n1)CCCC3 1378874 MICJBZVAOARYPM-UHFFFAOYSA-N 482.675 5.261 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1 1407266 IDIXVJISQXQQHL-UHFFFAOYSA-N 456.354 5.423 0 40 JKAB CC(C)c1ccccc1Oc1coc2cc(OCc3ccc(Cl)cc3Cl)ccc2c1=O 1776885 SIPGLGJFCYHQEF-UHFFFAOYSA-N 455.337 7.595 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 1947904 SRGNWWFQGHVECL-UHFFFAOYSA-N 485.680 6.628 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3cccc(C)c3n2)cc1 2078790 UZOPWZXUJHLBPZ-UHFFFAOYSA-N 474.354 6.321 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)cc1 2088190 BJVZUVPEBRFUCT-UHFFFAOYSA-N 463.625 6.420 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1cccc2ccccc12 2145388 WVRYPAATPHQEGM-UHFFFAOYSA-N 479.605 7.207 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3sc4c(c23)CC(C)(C)OC4)cc1 2342255 IAYBLCWYBILUDM-UHFFFAOYSA-N 491.638 5.949 0 40 JKAB CC(C)CO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(Cl)cc1Cl 2386970 QGEZTGDYEZESMN-UKJJDJLKSA-N 491.399 7.446 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccccc2)n1 2400729 OMGBURSLSHDDFU-KRWDZBQOSA-N 453.317 5.070 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)cc1 2449529 FZTVBWHUZCVPQC-UHFFFAOYSA-N 477.033 6.616 0 40 JKAB Cc1ccc(OCc2n[nH]c(SCC(=O)Nc3ccccc3Sc3ccccc3)n2)cc1 2650832 XBSNMJLQJKURHX-UHFFFAOYSA-N 462.600 5.574 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCc2csc(-c3ccccc3)n2)cc1 2658287 VXFLVNVJUDDHEE-UHFFFAOYSA-N 450.585 5.604 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3c(oc4ccccc43)c2=O)c1 2715962 DSNQSLSDZBIFTJ-UHFFFAOYSA-N 483.593 6.096 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[C@@H](C(C)(C)C)C2 2757110 MTGIVFAYTHAEIF-OAHLLOKOSA-N 453.560 5.435 0 40 JKAB CCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)c1csc2c1CCCC2 2768249 DUHAJCQHXKCKBN-UHFFFAOYSA-N 481.683 7.472 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1 3225394 HSKXMRKLIWNQKQ-OMCISZLKSA-N 454.397 8.125 0 40 JKAB CCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2Br)cc1 3297297 HUTNHGQBFBUYIV-UHFFFAOYSA-N 499.199 5.576 0 40 JKAB Cc1cccc(C)c1-n1c(SCc2ccccc2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 3301829 SADVWCVBEIYLOK-UHFFFAOYSA-N 478.643 5.094 0 40 JKAB COc1ccc([C@H](CNc2nnc(-c3ccc(C)cc3)c3ccccc23)c2c[nH]c3ccccc23)cc1 3324251 GIQIMDHTXPMLMB-NDEPHWFRSA-N 484.603 7.339 0 40 JKAB CCCc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2-c2c(CC)cccc2CC)cc1 3451349 MYWGRYKUJQVSDO-UHFFFAOYSA-N 470.642 6.382 0 40 JKAB O=C(CSCCCSCC(=O)Nc1ccc2ccccc2c1)Nc1ccc2ccccc2c1 3618166 NVNIBURGJJUXHU-UHFFFAOYSA-N 474.651 6.427 0 40 JKAB O=C1c2ccccc2N[C@H](c2ccc(OCc3ccccc3Cl)cc2)N1c1ccc(F)cc1 3663896 BQZVKTSHGIGDOU-SANMLTNESA-N 458.920 6.829 0 40 JKAB CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc5ccccc45)CO[C@H]23)cc1 3841741 IQOISJQHHSHPPT-ZYQDXHPFSA-N 491.613 5.033 0 40 JKAB biogenic,in-vitro CC(=O)O[C@H]1CC[C@@](C)([C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCCC(C)C)[C@H]2CC(=O)O)C(=O)C1 5104277 GFTWFYLFSOGAEP-AYUOAAFJSA-N 476.698 6.673 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(Cl)cc(Cl)c2)c1C 6146576 BMXQMIFZLOKRRJ-UHFFFAOYSA-N 477.413 6.280 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3ncnc4sc5c(c34)CC[C@@H](C)C5)sc2c1 6631243 UAQYYZMUKWHPPP-GFCCVEGCSA-N 470.645 5.555 0 40 JKAB Cc1nc(C)c(C(=O)O[C@H]2C[C@@H](C(C)C)C[C@H](C)[C@H]2C)cc1C(=O)O[C@H]1C[C@@H](C(C)C)C[C@H](C)[C@H]1C 8386946 LPZFLVVVDYMPTQ-JTHHCHLRSA-N 499.736 7.426 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@@H](C(C)(C)C)C4)cc1C 8439292 OJCRRAMZLJEJQQ-HXUWFJFHSA-N 475.654 7.463 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2Cl)CC1=O 8755260 NRTQUUASTPZYHO-FQEVSTJZSA-N 459.977 5.852 0 40 JKAB Cc1ccccc1OCC(=O)Nc1ccc2nc(SCCOc3ccccc3)sc2c1 8830899 ZXRZIUXHHJTUOT-UHFFFAOYSA-N 450.585 5.793 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc2c(c1)OCCO2 8831818 ISHWXNZGEUMMGP-UHFFFAOYSA-N 457.338 6.294 0 40 JKAB CN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 8832655 WDWRYVXIPOKHSU-DHZHZOJOSA-N 456.373 5.657 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1ccc(-c2ccccc2)cc1 8874921 LNDUKLAENPRFHE-SSEXGKCCSA-N 477.516 5.090 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(Cl)cc3)nn2)s1 8875918 PAHPLTSCPYYDGP-UHFFFAOYSA-N 483.018 5.968 0 40 JKAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)Cc1csc(-c2cccc(Cl)c2)n1 8877458 GIPQJMGZJCFWMC-UHFFFAOYSA-N 483.899 5.002 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1cccc(-c2cc3ccccc3oc2=O)c1 8900102 ODMYEBCPLDIQNR-UHFFFAOYSA-N 492.918 7.174 0 40 JKAB CC(=O)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3ccccc3N21 9009714 WUUTTWOYDXMEST-VZTVMPNDSA-N 482.967 5.292 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)cc1 9103242 PCSWBJOZOYJNAS-IAGOWNOFSA-N 472.058 5.788 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5cccc6ccccc56)nc4c32)cc1 9159880 VMHWTNNVNDLSID-RUZDIDTESA-N 472.504 5.945 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OC(C)C 9233503 BJGPYZDPNVZZRF-KEBDBYFISA-N 474.966 5.119 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2sc3ccccc3c2Cl)CC1 9253285 RQGBPRVPUUVOIA-BQYQJAHWSA-N 468.962 5.174 0 40 JKAB COc1ccccc1C(=O)Nc1sc2ccccc2c(=O)c1-c1ccc(Cl)c(Cl)c1 9348444 COMSQISPWCWTQR-UHFFFAOYSA-N 456.350 6.496 0 40 JKAB CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 9391309 CXOKDLVTETTXIM-LIKJAAGDSA-N 489.656 5.987 0 40 JKAB Cc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)c(C)c1 9411353 SJSYVRIWSOUYMN-UHFFFAOYSA-N 452.598 6.598 0 40 JKAB COc1cccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2cccc(F)c2)c1OCc1ccccc1F 9482965 TYQSLOKHVGLOCN-OAQYLSRUSA-N 475.495 6.170 0 40 JKAB CCCOc1ccc([C@@H]2SCC(O)=Nc3c2c(-c2ccccc2)nn3-c2ccc(C)cc2)cc1 9499662 ZHHPYCVYSQIRIW-MHZLTWQESA-N 469.610 7.061 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1c(Cl)cccc1Cl 9507249 OXPOSTMVFOVSNZ-UHFFFAOYSA-N 459.358 5.624 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(C3CC3)n2-c2ccccc2)cs1)c1c(C)cc(C)cc1C 9515813 JDLOHSRIFXUKBA-UHFFFAOYSA-N 489.670 6.503 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnc(COc2ccc(Cl)cc2)o1)c1ccccc1 9604730 RHIMYBLNGYDRKV-NRFANRHFSA-N 469.925 5.913 0 40 JKAB CN(C)C(=O)[C@@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1 9671104 NNGCTBKVRBURMU-QHCPKHFHSA-N 463.006 5.433 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)o1 9908398 RQMKATHFUFCIIZ-OAHLLOKOSA-N 498.605 5.457 0 40 JKAB O=C1C2=C(CCCC2)[C@@H](c2c(-c3ccc(F)cc3)[nH]c3ccccc23)N1Cc1ccc2c(c1)OCO2 10058893 SLNQJSMJQRYXSU-LJAQVGFWSA-N 480.539 6.657 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)cc1 10315040 DYQGNSSKTOVVIM-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccc(Cl)cc4Cl)cc3C[C@@H]2C)cc1 10326463 KXBYRYHMRNWFLQ-INIZCTEOSA-N 489.424 5.372 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccc(Br)cc3)o2)cc1Cl 10475648 FGCMZIZFHDTMGE-UHFFFAOYSA-N 452.761 5.116 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2cccc(C)c2)cc1 12252690 WHJPMOCHTYZKNF-UHFFFAOYSA-N 477.611 5.257 0 40 JKAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1 12342277 KAERPJXECUWDPI-UHFFFAOYSA-N 452.539 5.378 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)C(F)(F)F)s1 12492301 KWKRKLFPERENCI-FQEVSTJZSA-N 452.542 5.180 0 40 JKAB O=C(CCSc1nnc2sc3ccccc3n12)Nc1ccccc1C(=O)c1ccccc1 12521837 BKGVAKCZTFPDJI-UHFFFAOYSA-N 458.568 5.296 0 40 JKAB COC(=O)c1ccc(COc2ccc([C@@H]3C4=C(Nc5nnnn53)[C@@H](C(C)(C)C)CCC4)cc2)cc1 12537592 KEZPUHHFIAGSLY-LADGPHEKSA-N 473.577 5.154 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)Nc3c(C(C)C)cccc3C(C)C)s2)cc1C 12569713 VSPCBUAKUQRRKK-UHFFFAOYSA-N 454.665 6.876 0 40 JKAB O=C(CSc1nc2ccccc2n1-c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 12632175 XQMYTBMITDRWSX-UHFFFAOYSA-N 463.606 6.347 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)cc1C 12785500 SOWPVGSVJWCBFN-HSZRJFAPSA-N 476.584 5.219 0 40 JKAB Cc1sc2nc(CSc3ccccc3)nc(NCc3ccc(N4CCN(C)CC4)nc3)c2c1C 12916895 OOQCXYNGAKWJGO-UHFFFAOYSA-N 490.702 5.359 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccc(Br)cc2)o1)C(c1ccccc1)c1ccccc1 13005802 HORLNXMBFXFXOP-UHFFFAOYSA-N 494.414 5.839 0 40 JKAB CC1CCN(C(=O)COC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccccc23)CC1 13029709 DDPRRCWVGCAPHX-UHFFFAOYSA-N 464.565 5.984 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1cc(Cl)ccc1Cl)CC2 13061532 LDVMJAXAHLZXFT-HSZRJFAPSA-N 477.413 5.658 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc(-c2ccccc2)n1CC 13072455 UKNNZJFSAFOBMP-UHFFFAOYSA-N 498.655 5.663 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCc2cc(Cl)cc3c2OCOC3)c1 13074936 NAQFZKSINJATDB-UHFFFAOYSA-N 463.990 5.979 0 40 JKAB COC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1 13095465 AMEXOBHXJDASFC-UHFFFAOYSA-N 451.935 5.645 0 40 JKAB COC(=O)c1ccc(/C=C2/C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(C)(C)C)cc4)cc32)cc1 13148105 CATAEMJKHZWAQU-HZHRSRAPSA-N 490.581 5.064 0 40 JKAB CC(=O)c1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13498241 QTGYJSHOBXHOBH-HHHXNRCGSA-N 474.626 5.635 0 40 JKAB FC(F)Sc1ccc(NC(=S)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 13527660 FVZYEYRRZFQJAZ-LJQANCHMSA-N 488.028 7.255 0 40 JKAB COc1ccc2nc(Cl)c(CN(CCc3ccc(Cl)cc3)C(=O)c3ccccc3OC)cc2c1 13562022 GBULSVZWKIPACE-UHFFFAOYSA-N 495.406 6.444 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(S[C@H]2CC(=O)N(c3ccccc3C(F)(F)F)C2=O)cc1 13571813 VSKLABFVBBGXOY-FQEVSTJZSA-N 485.487 5.774 0 40 JKAB O=C(Oc1c(C2=NN(C(=O)c3ccccc3)[C@H](c3ccccc3)C2)ccc2ccccc12)c1ccccc1 13658618 CHBKPKSFXPTIFG-PMERELPUSA-N 496.566 7.051 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2ccc(C(C)C)cc2)cc1 13672104 MSMWZOUYWZDWSJ-UHFFFAOYSA-N 478.658 5.371 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccs5)nc4c32)cc1 13786473 SYKFFDPZAVOUSI-QFIPXVFZSA-N 462.534 6.301 0 40 JKAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N(Cc1ccccc1)Cc1ccccc1 13954077 XEOYICDQSDHEQH-UHFFFAOYSA-N 462.980 7.398 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 14154943 CCIWRDSKMWZEDF-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB Cc1oc(-c2ccccc2)nc1CC(=O)Nc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1 14245063 MMOUFSZYMWMKJC-UHFFFAOYSA-N 474.586 5.939 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1Br 14272095 YWDOHAVHJZCUFY-UHFFFAOYSA-N 456.727 5.907 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4c(F)c(F)c(OC)c(F)c4F)cc3)nc2c1 14272255 LQIAETWRUIMEHT-LBPRGKRZSA-N 472.438 6.826 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 14274681 VAPSLXZXANGDHB-UHFFFAOYSA-N 498.991 6.702 0 40 JKAB CCOc1cc(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc(OCC)c1OCC 14275984 QDZUHACFACLEPN-UHFFFAOYSA-N 490.931 5.682 0 40 JKAB Cc1ccc(-c2nc(NC(=O)c3ccccc3Br)sc2-c2ccccc2)cc1C 14406385 VZKROVFYGRFERE-UHFFFAOYSA-N 463.400 7.109 0 40 JKAB O=C(COc1ccc(Cl)cc1Br)Nc1nnc(SCc2ccccc2)s1 14582495 HWCHPSNVBPZUGS-UHFFFAOYSA-N 470.801 5.264 0 40 JKAB CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1 14596497 AUQUDCUGMYOXJX-UHFFFAOYSA-N 479.476 5.552 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1nc2ccc(Cl)cc2s1 16226462 UPYSLBBUIGXRIC-FARCUNLSSA-N 482.812 5.247 0 40 JKAB CCn1c(SCC(=O)NCCCc2ccccc2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846168 VHHIAYLUJIWDHI-UHFFFAOYSA-N 477.655 5.294 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CSc3nncn3-c3ccc(C)c(Cl)c3)c2)cs1 18777253 HXBUZLUFORHGPK-UHFFFAOYSA-N 455.996 5.392 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)c1 20528576 YZBQBHHKUXNBLI-SFHVURJKSA-N 472.029 5.464 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2cc3ccccc3n2Cc2cccc(F)c2)N=C1S 20551224 AZLHWRGADVFJAG-WSLHGYQHSA-N 455.558 6.059 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(CCc2ccc(Cl)cc2)CO4)cc1 20610043 PFRZNLYBZOSCEF-UHFFFAOYSA-N 461.945 5.825 0 40 JKAB biogenic Cc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2c1 20745267 GTOZYQMJURGGEF-MHZLTWQESA-N 475.539 5.287 0 40 JKAB Cc1cc(C)c(-c2n[nH]c3c2[C@H](c2ccc(Br)cc2)N(Cc2ccco2)C3=O)c(O)c1 20868169 FZCGNTQRAHHRKC-QHCPKHFHSA-N 478.346 5.500 0 40 JKAB CCOc1ccc([C@H](CNC(=O)c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1OC 21789286 IYCWLIGTOHJODO-NRFANRHFSA-N 493.401 5.900 0 40 JKAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N[C@H]3CCSc4ccccc43)nc2n1 21899944 UIQKPPOPANFXCU-FQEVSTJZSA-N 461.616 5.000 0 40 JKAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C(C)C)cc2)c1 22532829 NXRGCACAHHBCTC-SFHVURJKSA-N 498.601 5.034 0 40 JKAB CCn1c(SCc2nc(-c3cc(Br)ccc3OC)oc2C)nc2ccccc2c1=O 23119037 WUKJMEFNOUCSMK-UHFFFAOYSA-N 486.391 5.443 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1C(=O)N1CCC(C)CC1 26119093 BFLAKWSNEWVISP-UHFFFAOYSA-N 472.554 5.100 0 40 JKAB CCn1c(C)c(C(C)=O)c2cc(OC[C@@H](O)Cn3cnc(-c4ccccc4)c3-c3ccccc3)ccc21 28296554 QGZPUCXDICPOKQ-VWLOTQADSA-N 493.607 6.143 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(c2nsc3ccccc23)CC1 32097057 GTSYJIAHQRZTJC-SANMLTNESA-N 498.608 5.305 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2s1)NCc1ccccc1 33018872 FUWKTKLSSRACLL-UHFFFAOYSA-N 483.018 6.002 0 40 JKAB O=c1c2c(ncn1Cc1ccccc1Cl)c1ccccc1n2Cc1cccc(C(F)(F)F)c1 35400292 HRWODLFMFUFGFN-UHFFFAOYSA-N 467.878 6.120 0 40 JKAB COc1cc(/C=C2/S/C(=N/c3cc(C(F)(F)F)ccc3Cl)NC2=O)cc(OC)c1OC 35647610 YXKNQUKXSHWWIS-LZYBPNLTSA-N 472.872 5.276 0 40 JKAB Cc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 38754151 JHJCSLUZYOPQSI-UHFFFAOYSA-N 456.995 5.338 0 40 JKAB CN1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 39314747 BTWLIFRLOVAGRN-IAIFEWERSA-N 479.363 5.132 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3ccccc3)n2-c2cccc(C(F)(F)F)c2)cc1 44087781 VEBXDURCUUPWSP-UHFFFAOYSA-N 467.516 6.597 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccc(C)c(C)c2)cc1 44792758 VUBCITMFPNWOJF-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 44874283 UIVPDWAUCLIRER-UHFFFAOYSA-N 498.048 5.057 0 40 JKAB COc1ccc(C(=O)N2c3c(OC)cc(OC)cc3[C@H](Nc3ccc(OC)cc3OC)C[C@H]2C)cc1 51367114 GYFAHERJSPVRNR-MZNJEOGPSA-N 492.572 5.322 0 40 JKAB Cc1ccc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C(C)C)cc1C(F)(F)F 58779342 NNNZXXJZDIMEFZ-UHFFFAOYSA-N 456.390 5.989 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 59477582 RYZZGBSGHNBWBW-NTCAYCPXSA-N 477.347 7.158 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 59477594 RMYIPJYPQNASTM-SDNWHVSQSA-N 477.347 7.158 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)/C=C\c4ccccc4)cc3s2)cc1 59483414 YGRGVVKGUPAMDK-AUWJEWJLSA-N 475.595 5.688 0 40 JKAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)O[C@H](Cc1ccccc1)c1ccccc1 62580795 QJDWWEDJHKJACX-OAQYLSRUSA-N 468.479 5.220 0 40 JKAB CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2sc3ccccc3c2Cl)CC1 62587470 JEBMSSKARJGRIT-YYWHXJBOSA-N 488.097 5.271 0 40 JKAB CCn1nc(C)c2nc(SCc3cccc(Cl)c3)n(Cc3ccc(Cl)cc3)c(=O)c21 64817203 HSVULEYTMSFRJN-UHFFFAOYSA-N 459.402 5.569 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1F 67689904 SQTYEGPDUDTDJV-UHFFFAOYSA-N 473.982 5.338 0 40 JKAB O=C(Nc1ccc(Oc2cccc(Br)c2)nc1)c1ccc(-c2cccs2)[nH]c1=O 68823066 JFDGLSYGHSQEGT-UHFFFAOYSA-N 468.332 5.306 0 40 JKAB CCc1ccc(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4ccc(C)cc4)no3)CC2)cc1 71326330 XNIIEQFOKYEXBN-UHFFFAOYSA-N 481.600 5.202 0 40 JKAB O=C(O)CS[C@H](CC(=O)c1ccc(Cl)cc1)c1ccccc1Sc1ccc(Cl)cc1 96174849 VAULNRMHUJFUGY-JOCHJYFZSA-N 477.434 7.277 0 40 JKAB O=C1c2nn(-c3ccccc3)c(-c3cccs3)c2[C@H](c2cccc(O)c2)N1c1nccs1 96336164 JJUCLHXFYRTLEU-NRFANRHFSA-N 456.552 5.513 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 100251740 FVQWKJIQANKNAA-IPMXHECSSA-N 489.571 5.711 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H]5OC(=O)[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 100747739 LRSKMNLPUCXLLZ-MBYUIFQSSA-N 498.748 7.335 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn(Cc4ccco4)c(=N)c32)cc1OC 100973186 ZDYKQUBTQMQLOJ-XMMPIXPASA-N 465.509 5.460 0 40 JKAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 102068354 BZRJJPZWAKZLLQ-XCLFUZPHSA-N 455.571 5.743 0 40 JKAB COc1cc(NC(=O)C2=C(N3CCOCC3)/C(=C\c3ccc(Cl)cc3)CCC2)cc(OC)c1OC 102945758 QGCAXZFUCZREKC-CYVLTUHYSA-N 499.007 5.158 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13C=C(C(C)C)[C@H](C[C@@H]12)c1c(OC)ccc(OC)c13 105367642 RBBZVTLSFMUCIE-NZSVRQGISA-N 452.635 6.421 0 40 JKAB biogenic CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(C)c1 106687764 LDRCLMLFBZNUMS-MYYYXRDXSA-N 494.012 6.863 0 40 JKAB O=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1sc2cc(Cl)ccc2c1Cl 107671365 CDXSJRIEPYIAKC-UHFFFAOYSA-N 496.185 6.376 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)Nc1ccc(F)cc1F 109041788 GOBBTKTUNFNZHA-WSDLNYQXSA-N 480.492 5.219 0 40 JKAB CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 141646896 JBNGYVKVUQEQCI-LJAQVGFWSA-N 477.560 6.230 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 223297722 IUZOTHOLGALMES-UFHPHHKVSA-N 488.697 5.865 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 223327407 OYHQDJGZFZTNFP-SFHVURJKSA-N 462.204 5.396 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223627641 IDYOWPFHLVSUIK-FQRUVTKNSA-N 497.466 6.091 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 223760829 UGAQMFAVRINZFE-KCWPFWIISA-N 490.619 5.376 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F 223764119 BZXDFJDWCBXVRW-FQRUVTKNSA-N 464.556 5.062 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223793683 XRQKDSVIYDJPQS-LJQANCHMSA-N 459.055 5.358 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223888993 URBLDRUPCLSSAO-LOSJGSFVSA-N 492.023 5.908 0 40 JKAB Cc1c(Cl)cnc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)c1Br 224020930 UQRGDCVLLFOFQN-UHFFFAOYSA-N 489.266 5.494 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc2ccccc12 224147288 NABFAJJEAVKMHI-SFHVURJKSA-N 497.433 5.313 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4ccccc4C(C)C)c3)ccc2s1 224236962 VUWDGEGEVORMAD-UHFFFAOYSA-N 489.593 6.651 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 224316883 FTMGXALZDUVHNU-HHHXNRCGSA-N 460.593 5.151 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(C)cc1 224326268 QZAUEVSELBFDAG-QHCPKHFHSA-N 459.055 5.607 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 224327579 OMRLJCWIGVMWAA-DQEYMECFSA-N 481.650 6.222 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(C)cc3)o2)c1 224527686 HHGLHSNRAACACW-JWQCQUIFSA-N 473.623 6.320 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)c1 224528697 ANADVWXKGNUSEE-IZZNHLLZSA-N 460.647 6.191 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(OC)c2)o1 224553274 XUUSGQRJHSPAIT-RPBOFIJWSA-N 485.565 5.314 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(C2CCCCC2)c1C 224563880 ATONBOAZKRIEDJ-UIOOFZCWSA-N 460.647 6.191 0 40 JKAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1Sc1ccccc1 224589756 HOTKJRCJEPMGIK-JOCHJYFZSA-N 470.616 5.030 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 224809746 AIGIQTJPNUOJJW-KRWDZBQOSA-N 467.462 5.809 0 40 JKAB CCc1cccc(C)c1N(Cc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1)S(C)(=O)=O 224845054 PROZFNQTIIJXMO-OAQYLSRUSA-N 464.631 5.057 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 224901436 UAKABIXQMPTRCG-RUZDIDTESA-N 466.984 5.186 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Cl)cc3C(F)(F)F)o2)cc1 224923120 FKKXYRWJUDOSFB-UHFFFAOYSA-N 486.877 7.332 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 224941028 JKRAKKPVLOAQMD-HHHXNRCGSA-N 490.644 5.617 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)ccc1Cl 225168811 ZVUFBHRMAZCAJQ-GOSISDBHSA-N 460.977 5.033 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 225265392 JOGKOHOEABXUPW-VWLOTQADSA-N 489.487 6.491 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 225308533 RBFLKJGHQICLSQ-FQEVSTJZSA-N 451.394 5.014 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 225313924 PQZGPGLCPAAVFS-NDEPHWFRSA-N 456.630 5.402 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 225332381 GDVNVIONRUYWOG-QZTJIDSGSA-N 465.421 5.484 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)nc1 225363812 RFRAFWRBLGMMDR-NSOVKSMOSA-N 495.652 6.074 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 225489752 GXBRMRKKLWLSOG-HHHXNRCGSA-N 492.660 5.783 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 225525230 ANYUYFHBUWYLHQ-RUZDIDTESA-N 499.051 5.407 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1 225525444 GCMFJQDTMVYXQB-RRPNLBNLSA-N 481.625 5.182 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 225746547 MWQBKASFQSIITN-OPAMFIHVSA-N 499.479 6.088 0 40 JKAB CC(C)c1nc(Cc2ccc(NC(=O)c3ccc4c(c3)CCCN4C(=O)c3ccc(F)cc3)cc2)no1 226091896 IDPDSHSIBVCPBK-UHFFFAOYSA-N 498.558 5.768 0 40 JKAB CC[C@](C)(CCC[C@H](C)CC[C@H](C)C(C)C)CC[C@H](C)CC[C@H](C)[C@@H](C)CC[C@H](C)C(C)C 245204879 IPOYIHFVRGSVFE-ZGCASKSJSA-N 464.907 11.822 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@@]1(C)CC[C@H]([C@@H](CCC=C(C)C)C(=O)O)[C@]1(C)CC3 253589435 FIWGZIBLJWZUEA-RQEAKQQESA-N 498.748 8.115 0 40 JKAB biogenic,in-vitro C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C 254697454 WCGUUGGRBIKTOS-AQZSQMHBSA-N 456.711 7.090 0 40 JKAB endogenous,in-man Cc1nccn1Cc1ccccc1C(=O)N1CCC(c2cccc(Oc3cccc(F)c3)n2)CC1 257267100 MFYZSEPPOBFRGO-UHFFFAOYSA-N 470.548 5.586 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)cc1NCc1ccncc1 257267715 MINFUIHSWUIJBU-HSZRJFAPSA-N 466.585 5.345 0 40 JKAB Cc1cc(C)c(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(-c3cccc(Cl)c3)n2)c1 257298960 ROBSAENDSYJQNP-UHFFFAOYSA-N 450.897 6.079 0 40 JKAB CC(C)Oc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccccc2F)O3)cc1 257333137 YAHJWHSUBHJEOM-GDLZYMKVSA-N 491.559 5.276 0 40 JKAB O=P(O)(O)[C@H](NCCc1cccc(F)c1)c1ccc(OCc2c(F)cccc2Cl)cc1 328593241 WDJPLTCDNFVQOH-QFIPXVFZSA-N 467.836 5.206 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 408545858 OYYWOVWKFJDUBT-VWLOTQADSA-N 466.628 5.025 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NC(c1ccccc1)c1ccccc1 408618051 JBLKONFLGLQPQR-UHFFFAOYSA-N 491.012 5.441 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCCC2)cc1 408618127 CXDYCVYDAYFKPQ-UHFFFAOYSA-N 485.433 5.354 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)O)o1 408635284 ZVSUSOVSVZJJLI-ODLFYWEKSA-N 498.900 5.575 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4CC(C)=CC[C@H]4C3=O)cc2)cc1 408684914 PVRHZDGVKHVELV-RPWUZVMVSA-N 474.557 5.132 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc3ccccc3c2)nc1-c1cccc(Cl)c1 408696367 ALYZATKFICYZSP-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB O=C1OC(c2cccc(Cl)c2)=N/C1=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1 408761991 IUQSXWYMFICMJP-UDWIEESQSA-N 482.717 5.666 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)N(C)C2=S)cc1 409029433 AXHCWHCRECFDTL-JWGURIENSA-N 466.647 5.990 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccccc1F 409058462 NHNFYHPPXKMAAZ-UCQKPKSFSA-N 465.502 5.663 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 409071107 OOEQNMHQPHLFFY-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 409100635 RAHIBWKSFXVZMT-UHFFFAOYSA-N 497.451 6.458 0 40 JKAB Fc1ccccc1COc1c(Cl)cc(Cl)cc1CNc1ccc(Oc2ccccc2)cc1 409120163 SBIKFROWXGQNOW-UHFFFAOYSA-N 468.355 8.116 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(CCCc2ccccc2)C1=O)Nc1ccccc1 409123465 HEQVIDQSEUWHLS-HKOYGPOVSA-N 472.566 5.373 0 40 JKAB Cc1cc(-c2ccc(/C=C3\SC(=O)N(c4ccccc4Cl)C3=O)o2)ccc1Br 409125611 AAECCVBBADQWQZ-ODLFYWEKSA-N 474.763 6.912 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O[C@H](C)CC)c(OCC)c3)C2=O)cc1 409174088 LFCBGNPAWMGRSM-HAFIMRKLSA-N 498.601 5.336 0 40 JKAB Cc1cc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)ccc1Br 409181547 CMNPXDFFBVFCGR-ZYAQVELZSA-N 487.441 7.306 0 40 JKAB Fc1ccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1 409206723 WIIICNCHGHRVDZ-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O 409212913 NIRZZIOQKVPWMH-XHFXOGKZSA-N 475.566 5.797 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(C)cc4C)C3=O)cc2)cc1 409249123 MRJAWLUEGMGFQA-IWIPYMOSSA-N 488.634 6.438 0 40 JKAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Sc2ccccc2)cc1 409265432 UVGPRXBGYOHMNX-UHFFFAOYSA-N 468.644 5.486 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1CC 409359563 OZVIUJXPQKATIV-UHFFFAOYSA-N 475.014 5.277 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O 409366417 RGCKZUPMOOQVAJ-YBFXNURJSA-N 494.794 5.811 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2)CO[C@H]1c1ccc(OCCCN2CCCCC2)cc1 585291246 AIHBTQIAIAPGRP-WIRXVTQYSA-N 456.070 7.112 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2Cl)CO[C@H]1c1ccc(OCCN2CCCC2)cc1 643587337 CILRIZWNLRDQCQ-RJWMVNQGSA-N 462.461 6.985 0 40 JKAB O=C(c1cc(Cl)cc(Cl)c1)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643588607 HOTKPXNGUBEREM-UHFFFAOYSA-N 473.444 6.733 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)c4ccc(OC)c(OC)c4)sc3n2)cc1 663410 RJTSUFZWUNQCNG-UHFFFAOYSA-N 488.487 5.821 0 40 JKAB O=C(CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1)Nc1cccc(Cl)c1 869014 CBANDRQCUMDOON-UHFFFAOYSA-N 484.412 5.917 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccco1)C(=O)Cc1c[nH]c2ccccc12 1336052 GAXNTTZEYNZKSL-SANMLTNESA-N 459.546 5.115 0 40 JKAB O=C(CN1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1)Nc1cc(C(F)(F)F)ccc1Cl 1359107 PLSDGBTYOVHTMU-UHFFFAOYSA-N 471.310 5.707 0 40 JKAB Cc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 1383925 LKFLYVRJKSBNPN-QYVZARNFSA-N 484.555 5.644 0 40 JKAB COc1ccccc1C(=O)Oc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)c1ccccc1OC 1459396 HSWPYNWTPVLKDI-GOSISDBHSA-N 459.542 5.856 0 40 JKAB COc1ccc(Br)c(CN2CCc3ccccc32)c1OS(=O)(=O)c1ccc(C)cc1 1619036 QZCOXPNJZQZLRK-UHFFFAOYSA-N 488.403 5.097 0 40 JKAB CCOC(=O)C1=C[C@@]2(c3ccccc3)C[C@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1 1674490 PFFSDTJYAYUIRM-SZAHLOSFSA-N 468.596 7.380 0 40 JKAB CC(C)(C)c1ccc(-c2cc(C(=O)N3CCCCCC3)c3cc(Br)ccc3n2)cc1 2105584 VXHALVZMHVJLBW-UHFFFAOYSA-N 465.435 6.978 0 40 JKAB O=c1[nH]c(-c2cc(Cl)ccc2OCc2ccccc2Cl)nc2sc3c(c12)CCCC3 2124706 XTVMBGJTXGUZDI-UHFFFAOYSA-N 457.382 6.416 0 40 JKAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 2149702 OBKOMQJAWRVQIR-QFIPXVFZSA-N 471.937 5.568 0 40 JKAB biogenic COc1ccc(-c2csc(NC(=O)COc3ccc(Cl)c(C)c3)n2)cc1Br 2202041 BBXTZGSZCIYDHH-UHFFFAOYSA-N 467.772 5.561 0 40 JKAB O=S(=O)(N[C@@H]1CCCC[C@@H]1Sc1nnc(Nc2ccccc2)s1)c1ccc(Cl)cc1 2238655 AOHIYKILDBXRAB-MSOLQXFVSA-N 481.068 5.317 0 40 JKAB O=C(Nc1ccc(Sc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccc(Cl)cc1 2292878 ZVCFPRQRHCKMPX-UHFFFAOYSA-N 493.415 7.649 0 40 JKAB CCc1cc(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)ccc1Cl 2306640 IDHNDZCLHZBUHJ-UHFFFAOYSA-N 495.450 7.572 0 40 JKAB O=[P@@](Nc1ccc(SC(F)(F)F)cc1)(OCC(F)(F)F)Oc1ccc(Cl)cc1 2308482 TVDPYFRXGSFBGV-MHZLTWQESA-N 465.739 7.130 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)c1 2346984 XNMFQOSXMMQSHT-UHFFFAOYSA-N 468.966 5.191 0 40 JKAB COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(C)c(F)c2)cc1 2364481 DKQHOGUKZFUGIK-UHFFFAOYSA-N 468.579 5.107 0 40 JKAB Cc1ccc(-c2cn3c(C(=O)Nc4ccccc4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1 2450898 PKTHLRRMORKLRA-UHFFFAOYSA-N 480.011 7.625 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1C 2595302 LKVPAEFLCRPQOI-JXMROGBWSA-N 495.410 6.820 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)NCc1cccs1 2640855 WDHJILYHCUWDRK-UHFFFAOYSA-N 481.474 6.227 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 2650851 BXKNETIQOGJHCC-MRXNPFEDSA-N 479.399 5.820 0 40 JKAB CCc1c(-c2cccc(OC)c2)nn(Cc2cccc(C(=O)OC)c2)c1-c1cccc(OC)c1 2733397 FZNDZCSMQBBVDS-UHFFFAOYSA-N 456.542 5.632 0 40 JKAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(Br)cc1Br 2749762 QMNCRIDFLSFLRL-UHFFFAOYSA-N 461.581 5.971 0 40 JKAB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCc4cccc(C(F)(F)F)c4)n3n2)n1 2969602 HZXSYSPWXNGMSH-UHFFFAOYSA-N 482.535 5.645 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 3211692 VXEVLJSBZAFSRR-CAZKKTPXSA-N 498.298 5.609 0 40 JKAB O=C(CN1CCCCC1)N(Cc1ccccc1)c1nc(-c2ccccc2)c(-c2ccccc2)s1 3213786 GWFJZVRCUGYDDW-UHFFFAOYSA-N 467.638 6.496 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12)NCc1ccccc1 3217038 IHPFNBBGNOTEKE-UHFFFAOYSA-N 472.544 6.042 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCCc1ccc(Cl)cc1 3254831 LVYMOBFAZOCMCD-UHFFFAOYSA-N 477.870 5.013 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c(C)n1CCC(C)C 3308566 BAKGDZNFDNAEQF-UHFFFAOYSA-N 473.646 5.828 0 40 JKAB COc1ccc(CCN(C)C(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)cc1OC 3310021 YARPCLDTVIKEAP-UHFFFAOYSA-N 469.994 5.381 0 40 JKAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)c4cc(Cl)ccc4Cl)nnc23)cc1 3336541 QIAJAUZQROKEJA-UHFFFAOYSA-N 495.391 5.624 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cccc(OCc3ccccc3)c2)c(OC)c1 3346041 SJOKCXJXUXHTLE-MUUNZHRXSA-N 466.537 6.054 0 40 JKAB Cc1c(C(=O)N(c2ccc(SC(F)F)cc2)c2nc3ccccc3s2)oc2ccccc12 3363592 DNHXRFPGQPAHOH-UHFFFAOYSA-N 466.534 7.644 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cccc(C(F)(F)F)c2)sc2c1CC[C@@H](C)C2 3373406 CUGKUZIVSUAYHO-OLZOCXBDSA-N 483.508 5.252 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1NC1CCCCC1)C(c1ccccc1)c1ccccc1 3400620 YXCSSXXLEYKMIZ-UHFFFAOYSA-N 452.520 7.221 0 40 JKAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C 3410592 ABHQDMXISZGVME-ROUUACIJSA-N 484.581 5.121 0 40 JKAB CCOC(=O)c1cccc(Nc2nnc(-c3ccccc3)c(-c3ccccc3)c2C(=O)OCC)c1 3953674 BHXMQHJSXHKBIS-UHFFFAOYSA-N 467.525 5.908 0 40 JKAB COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)cc1 6074750 MLVHWEZVUNHQBS-HHHXNRCGSA-N 496.611 5.384 0 40 JKAB CCCCCCNc1nc(Sc2nc(C)cc(C)n2)nc(N(c2ccccc2)c2ccccc2)n1 6077864 PPTOCTHKXJUFCJ-UHFFFAOYSA-N 485.661 6.892 0 40 JKAB O=c1cc(CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)c2ccccc2[nH]1 6446866 BQXQPURRYOEKSA-UHFFFAOYSA-N 474.973 5.634 0 40 JKAB CSc1c(C)c(-c2ccc(C)cc2)n(-c2ccccc2)c(=S)c1C(=O)c1ccc(C)cc1 8384917 JXOSYSOUJMMTLF-UHFFFAOYSA-N 455.648 7.752 0 40 JKAB O=C(CC1c2ccccc2Oc2ccccc21)Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 8426624 SFFZXNQKEHFZBZ-UHFFFAOYSA-N 492.619 7.108 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1OC 8442748 ZQFIQDUGCBXUON-UHFFFAOYSA-N 477.508 5.527 0 40 JKAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CCc2sccc2C)cc1 8599765 DEWJTZASEHNASF-JOCHJYFZSA-N 495.576 5.003 0 40 JKAB O[C@]1(C(F)(F)F)CC(c2ccc3ccccc3c2)=NN1c1nc(-c2ccc(Cl)cc2)cs1 8711386 AHVXHUIHOLCTEQ-QFIPXVFZSA-N 473.907 6.482 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccccc1C(=O)NCc1ccccc1 8755605 OYNYZYFDBMLXML-UHFFFAOYSA-N 489.626 5.002 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C2C(Nc4cccc(C)c4)=Nc4ccccc4N2[C@@H]3c2ccco2)cc1 8836529 CLPSGCAKEXKMKC-MUUNZHRXSA-N 498.590 7.186 0 40 JKAB CCc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1 8871257 WINZCYIUJVLETA-HXUWFJFHSA-N 459.977 5.852 0 40 JKAB COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2COc2ccc(C(C)C)cc2)cc1 8877945 VLAJSJCVXISTEC-MHZLTWQESA-N 489.612 5.583 0 40 JKAB Cc1nc(NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1I 8899750 ZNIFREDHHXDIJA-UXBLZVDNSA-N 499.135 6.213 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 8900552 SLRIDWWRJNBFJY-ACCUITESSA-N 475.335 6.639 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3cccs3)c3cc(Br)ccc32)c1 8927721 DWPACEJXGSQMPQ-QHCPKHFHSA-N 470.388 5.135 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)CC1 9186038 HFXFDJIEMRKPHJ-UHFFFAOYSA-N 485.609 5.628 0 40 JKAB COc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2cccc3ccccc23)cc1O 9186321 XRMRUEMPOPGSFJ-UHFFFAOYSA-N 465.509 5.965 0 40 JKAB biogenic O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9236956 MIUCIOKSDVFRPJ-PMACEKPBSA-N 481.503 5.362 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)c1 9238142 NWMVBONMJLUUHQ-FGZHOGPDSA-N 476.005 5.613 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc(C)cc(C)c1C(=O)Nc1ccccc1C 9250086 MUGSNRTXNKEYBC-UHFFFAOYSA-N 469.994 5.652 0 40 JKAB O=C(CN1C(=O)C[C@H](c2ccccc2)Sc2ccccc21)Nc1ccc(Cl)c(Cl)c1 9345525 LRYVXWBODPZAPN-OAQYLSRUSA-N 457.382 6.202 0 40 JKAB O=C1CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 9354630 DQHNCOPBTKNPKK-NRFANRHFSA-N 490.184 5.940 0 40 JKAB COc1cccc(-c2c([C@H]3c4ccccc4C(=O)N3CCc3ccccc3)c3ccccc3n2C)c1 9355599 NFAPDCMXBBXVTF-WJOKGBTCSA-N 472.588 6.642 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(OC)c(OC)cc2C)c1 9364902 MAUJVDXXGAESEV-UHFFFAOYSA-N 488.993 5.133 0 40 JKAB CC(C)(C)c1ccc(OC(=O)CCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 9371810 PXMAJCOSUDSTHY-PAIGMYNKSA-N 479.576 5.172 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1 9408937 QLFWAAKWEYTHIA-RXFWQSSRSA-N 461.562 5.076 0 40 JKAB CCCN(CC(=O)Nc1ccccc1C(=O)Nc1cccc(C)c1)Cc1nnc(-c2cccs2)o1 9582309 AYPXAUNLASITFK-UHFFFAOYSA-N 489.601 5.210 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(F)cc2)cc1 9601088 CPAQJNQOIODZGU-UHFFFAOYSA-N 454.567 5.400 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9642417 OAYPJXJCFKPGHE-NSHDSACASA-N 484.906 6.211 0 40 JKAB CC[C@](C)(NC(=O)[C@@H](C)Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Nc1ccccc1C 9659727 NNBGAHBNUFDBGX-ASSNKEHSSA-N 457.785 5.646 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N3c4ccccc4NC(=O)C[C@H]3C)n2-c2ccccc2)c1 9711742 VIGUNJUUDPYTEL-LJQANCHMSA-N 483.597 5.099 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(F)cc2)c1C 9789019 IPSIPAQQNXNZJB-KRWDZBQOSA-N 483.613 5.076 0 40 JKAB Cc1ccc(C)c(NC(=O)Cn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)c1 9805956 JQVURMIXILLGTN-UHFFFAOYSA-N 453.258 5.404 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1C 9971051 PIRVMVCONSZALJ-UHFFFAOYSA-N 471.538 5.180 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1nc(-c2ccc(F)cc2)cs1 9981866 IVYXDYMIRBRXNA-UHFFFAOYSA-N 492.557 5.031 0 40 JKAB Cc1csc(SCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)n1 10218714 KOFUVKXTAAECNG-UHFFFAOYSA-N 451.495 5.453 0 40 JKAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)c1 10324849 AWQQVWFQPJOTKN-NRFANRHFSA-N 482.671 5.697 0 40 JKAB C[C@H]1C[C@H](N(C(=O)CSc2ncccn2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 10383966 IUTZOKYSWFITEV-CVDCTZTESA-N 484.581 5.375 0 40 JKAB COc1ccc(OCCSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(OC)cc2)cc1 10398438 LRLAPVRZZIKCBO-LJQANCHMSA-N 468.623 5.003 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1cc2c(cc1Cl)OCCCO2 10763645 XTZIXYLIPFATFN-UHFFFAOYSA-N 496.976 5.132 0 40 JKAB O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCc2sccc2C1 10885270 PEDVJCMNPVJVJQ-UHFFFAOYSA-N 467.399 5.054 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccc4ccccc34)cs2)cc1 11617354 WRTVZEAXHXYMRF-UHFFFAOYSA-N 499.617 6.041 0 40 JKAB Cc1ccc(CNC(=O)CSc2nnc(COc3cccc4cccnc34)n2-c2ccccc2)cc1 12447709 NFQBNDQHBUVUIS-UHFFFAOYSA-N 495.608 5.111 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc3ccc(OCC)cc3[nH]2)sc2c1CC[C@@H](C)C2 12530056 CGNHRYGJDDIOMC-KGLIPLIRSA-N 487.647 5.444 0 40 JKAB Cc1ccc(-c2csc(N(C(=O)Cc3coc4cc(C)ccc34)c3cc(C)ccc3C)n2)cc1 12549129 HSLZIRPJIGXVRT-UHFFFAOYSA-N 466.606 7.697 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)s1 12563718 FRGGQZFMCISDLH-HNNXBMFYSA-N 497.671 5.398 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(C)Cc3ccc(C)cc3C)nnc2-c2ccncc2)cc1 12608643 UEKJNFVCTMGUPJ-UHFFFAOYSA-N 487.629 5.096 0 40 JKAB COc1ccc(-c2nnc(SCc3cc(=O)oc4c(C)c(C)ccc34)n2C2CCCCC2)cc1 12640622 VFNGIQKMJFTOEX-UHFFFAOYSA-N 475.614 6.474 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2cc(Cl)ccc2Cl)ccc1C 12696059 VXOBRHXPDUWADX-UHFFFAOYSA-N 464.370 5.736 0 40 JKAB O=C(Nc1ccccc1Cl)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12710921 JODOMQZWZLSZLU-UHFFFAOYSA-N 475.932 5.187 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1cccnc1Cl 12844996 FTBSLFFEVPBUJS-UHFFFAOYSA-N 450.873 5.040 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1ccccc1OC 13059877 OIDXOZSVUJFAGE-AJTFRIOCSA-N 458.558 5.525 0 40 JKAB c1csc(-c2csc3nc(CN4CCOCC4)nc(Sc4nnc(C5CCCCC5)o4)c23)c1 13117267 MBIQJWZFOJJFRE-UHFFFAOYSA-N 499.687 5.834 0 40 JKAB O=C(c1ccccc1)[C@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)c1ccccc1 13149095 MFVQHIXQXMCPBT-HHHXNRCGSA-N 468.626 5.639 0 40 JKAB Cc1ccc([C@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2ccc(C)cc2C)cc1 13501409 FNTAUYHXEDJIRQ-MUUNZHRXSA-N 486.616 5.025 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](c1ccc(C(F)(F)F)cc1)N(Cc1cccnc1)Cc1ccco1 13561864 FPPJCVREYNYDPS-QFIPXVFZSA-N 484.526 5.617 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 13562602 VTNGWUAABCYUCV-WOJBJXKFSA-N 478.662 5.395 0 40 JKAB CCOc1ccc(NCc2cc3c(-c4ccc(F)cc4)nn(-c4ccccc4)c3[nH]c2=O)cc1 13564724 VWDQPJFXASAUIF-UHFFFAOYSA-N 454.505 5.531 0 40 JKAB COc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2nc(NC(=O)COc3ccccc3)nn21 13776183 KHSUVCNQYRVFLE-YADHBBJMSA-N 489.963 5.104 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 13841871 IUGGUIMINWHNMN-UHFFFAOYSA-N 471.797 5.568 0 40 JKAB CC(C)c1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(-c4nnc(S)n4C[C@@H]4CCCO4)cc3N2)cc1 13959794 IBJVGCNURCNLNI-LNLFQRSKSA-N 492.571 5.393 0 40 JKAB CCOc1ccccc1-c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)o1 14152364 OLFHKAKGJVSAIF-UHFFFAOYSA-N 457.861 5.538 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2Cl)c1C 14155097 SLDGWBOHZUOOMU-UHFFFAOYSA-N 497.831 5.994 0 40 JKAB CCOc1ccc(-c2nc(COC(=O)CCC(=O)c3ccc4c(c3)OCCCO4)cs2)cc1OC 14199117 XSTMMAQHUXLASG-UHFFFAOYSA-N 497.569 5.085 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccc(C)cc4o3)c2)cc1 14270248 WACJDIQTKLNCNW-UHFFFAOYSA-N 461.543 5.424 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)c(Cl)c1 14270440 YALQOEGQWLLFNG-UHFFFAOYSA-N 457.342 5.632 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1 14271193 JQDLQPAGMYCHAN-UHFFFAOYSA-N 459.615 5.926 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cc5c(=O)n6ccccc6nc5s4)cc3)sc2c1 15441488 ZHDLRVINLNFINC-UHFFFAOYSA-N 468.563 5.747 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)cc1 16001105 IIKMSXIVBSFIFU-BVAGGSTKSA-N 489.641 5.662 0 40 JKAB CCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 16750370 DFJFVAGSFQKEDS-MHZLTWQESA-N 483.564 5.768 0 40 JKAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSC2CCCCC2)cc1 16953486 GHLVMFFSDMOPKW-HSZRJFAPSA-N 487.463 6.201 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)ccc1Cl 18255327 XTHMCELZHFLVKJ-JOCHJYFZSA-N 495.004 5.019 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2ccc(C)cc2C)cc1 20110174 FQHCUJYPMLYWMX-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 20110734 QWRHNFZAXXNDBY-DEOSSOPVSA-N 469.006 5.114 0 40 JKAB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)CC1 20241873 QVEHUGPVYAFOJC-UHFFFAOYSA-N 493.607 6.062 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](CC(C)C)c3ccccc3)c(Cl)c2)cc1 20462166 UJJKUODDFUANEX-DEOSSOPVSA-N 471.022 5.966 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccc(C)cc1 20492764 LFAISJMAWXVDAG-DEOSSOPVSA-N 471.022 5.496 0 40 JKAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1 20569859 APTBZZMYOVBDKB-ROUUACIJSA-N 453.633 5.600 0 40 JKAB CCOC(=O)C1CCC(CNC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)CC1 20609552 KPVHVEOAOZTCLS-FQVRHNBASA-N 496.995 5.148 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)c4cccc5c(Br)cccc45)cc3n2)cc1 20610143 DLQFYZOOWZAVQM-UHFFFAOYSA-N 471.358 6.151 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1 20611308 NHSMQAPGSKFYLF-AWEZNQCLSA-N 471.344 5.450 0 40 JKAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)Nc1ccc(Oc2ccccc2)cc1 21882479 HNXJLSBZXXANGO-UHFFFAOYSA-N 459.571 5.617 0 40 JKAB CCCCn1nnnc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 22109610 GJPUQIIEVGVMBQ-UHFFFAOYSA-N 485.213 5.734 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2cc(Cl)cc(Cl)c2)cc1 22277044 CHUJNBQYXPRDKD-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CC[C@@H](C)c1ccccc1OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22836260 WARWMTJSACPRBM-SHQCIBLASA-N 458.646 5.347 0 40 JKAB CCN(CC)CCCn1c(SCc2nnc(-c3ccccc3Cl)o2)nc2ccccc2c1=O 24670657 OWYSNOVNTWZBQF-UHFFFAOYSA-N 484.025 5.124 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2nc(C)c(-c3nnc(S)n3C3CC3)s2)cc1OC 25055969 OYJPGIDHXWPOIF-UHFFFAOYSA-N 487.651 5.554 0 40 JKAB CC(C)(C)c1ccc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 26781390 DCBVFTIQCDHYAZ-HHHXNRCGSA-N 458.646 5.131 0 40 JKAB CCCCOc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccccc3Cl)c3ccccn23)cc1 27987338 CTNMYGDTBQQUOA-UHFFFAOYSA-N 461.949 5.837 0 40 JKAB CC(C)CC1=NN(C(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)[C@@](O)(C(F)(F)F)C1 32100772 ABVDHKPHIYILKL-DEOSSOPVSA-N 462.512 5.277 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C(F)(F)F)o3)C2=O)CC1 35128779 PKXGBEUYHIIPAZ-XDHOZWIPSA-N 478.492 5.260 0 40 JKAB CCN1Cc2c(/C=C\c3ccccc3)nc3ccc(OC)cc3c2N(c2cccc(Cl)c2)C1 38491897 JQJPIQDBZBRUTN-OWBHPGMISA-N 455.989 6.998 0 40 JKAB CC1CCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)cc2)CC1 38754547 NVANBRPVPRMRHY-UHFFFAOYSA-N 455.602 5.143 0 40 JKAB CC[C@H](c1ccc(F)cc1)N(Cc1cccc(F)c1)C(=O)c1ccc(N2C(=O)CCC2=O)cc1 40146399 KJSIEGWHYKCJFO-XMMPIXPASA-N 462.496 5.412 0 40 JKAB Cc1nc2cc(F)cc(C(=O)Nc3ccc(Br)cc3Br)c2nc1C 40156642 JWWALLLMYGECGL-UHFFFAOYSA-N 453.109 5.163 0 40 JKAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)C2)cc1 40158762 YSDHGNSYQSHPES-XMMPIXPASA-N 477.973 5.437 0 40 JKAB Cc1ccc(C)c(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 44791932 WASPCHPBJOJXAY-UHFFFAOYSA-N 489.062 5.061 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CN4CCCCC4)cc3)c2)cc1 44939095 BCYPFJVSUVFIBM-UHFFFAOYSA-N 469.629 6.475 0 40 JKAB Cc1ccc(N(C(=O)CCNC(=O)c2ccc(Cl)cc2)c2nc3ccccc3s2)c(C)c1 48332906 IEQAWHZMQPWOFH-UHFFFAOYSA-N 463.990 6.051 0 40 JKAB Cc1cccc(N2CCN(c3nc4c(-c5ccc(Br)cc5)csc4c(=O)[nH]3)CC2)c1 48990060 SHJVNWHGWUYXIL-UHFFFAOYSA-N 481.419 5.049 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641031 LLLKBVDGSZXLLY-AREMUKBSSA-N 486.620 5.100 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57642058 GYOYYYNIAWUZOB-DEOSSOPVSA-N 490.677 5.852 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccnc(OCc2ccccc2)c1 58980151 JBLSFKCXJOOANT-UHFFFAOYSA-N 451.885 5.347 0 40 JKAB O=C(O)c1cc(Cl)c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c(Cl)c1 59843128 NXYVVFPUHIOUOJ-UHFFFAOYSA-N 498.185 5.734 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)N1CCC[C@@H](c2nnc(-c3ccccc3F)s2)C1 77177455 MXWAFVQWDWORRF-CYBMUJFWSA-N 466.365 5.436 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1c(NC2CCCC2)c2ccccc2oc1=O 85681897 KZCMWXNIXRCOTC-UHFFFAOYSA-N 457.324 5.171 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccccc1OCCC 100425595 NPFWRNKXZICNOF-LJAQVGFWSA-N 474.645 7.848 0 40 JKAB COc1ccc(-c2cs/c(=N/c3cccc(OC)c3)n2CCc2c[nH]c3ccccc23)cc1 101379416 YPGUXCTZZJBYKX-ORIPQNMZSA-N 455.583 6.190 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@@H]1c1ccco1 102881186 FMZQDICXRWIODI-NGOKVRLYSA-N 454.570 7.147 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(C34C[C@H]5C[C@@H](CC(c6ccccc6)(C5)C3)C4)cc2)cc1OC 102978194 XBFMCOGYULAGBD-OJWSSIPQSA-N 493.647 7.145 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C(=O)N1Cc1ccccc1F 106697346 SWTRJPJXQFNPPU-XYGWBWBKSA-N 472.541 6.096 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1OCC 106737282 JMHMDUYDIQOGBS-YVNNLAQVSA-N 489.977 5.883 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1ccccc1Cl 107042944 PTAGYOQAPHYWLB-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c12 108914144 BIOORWWIIPJXCH-MCNSAMFCSA-N 456.615 6.012 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 214060259 ZPRJOECSAYRKLY-BUVRLJJBSA-N 488.565 5.258 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccccc1Cl 214119234 RZYJKHOZJZXVKF-LPYMAVHISA-N 470.377 6.809 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C(=O)N1Cc1ccc(Cl)cc1 214196319 NSZYTTZJQKPKSV-WGOQTCKBSA-N 485.992 7.309 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1O[C@@H](C)CC 214423147 DVKUIPTYLVYGQR-FVUPAENESA-N 480.413 6.806 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1OC(C)C 214879660 JYSGGBFCNDTIRS-RGVLZGJSSA-N 466.386 6.416 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(CN2CCCc3ccccc32)cc1 216477381 GRIRXYMPFCMROJ-UHFFFAOYSA-N 476.580 5.217 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 222545913 QKRAZKKQZMPLMG-OFVILXPXSA-N 498.664 5.147 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 222866290 ZDNJURUKYKYXIW-INIZCTEOSA-N 451.007 5.293 0 40 JKAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 222936682 MEAKHEMRYMOLDM-SFTDATJTSA-N 456.409 5.733 0 40 JKAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc2c(c1)CCCC2 223070294 ILYYVRPJAVLHBZ-VWLOTQADSA-N 489.081 5.665 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 223085103 BZSNALNXUXEDAK-VWLOTQADSA-N 481.061 5.349 0 40 JKAB Cc1ccccc1N(CCCC(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 223106009 DBUYKPODBAOMDS-UHFFFAOYSA-N 454.617 5.331 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 223133752 SQMUBJONQAPYSH-MHZLTWQESA-N 490.669 5.013 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccccc1 223319759 CSTKASMGWOTHFW-RUZDIDTESA-N 481.061 5.598 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 223405805 PCXPDICSKAGXGX-FQEVSTJZSA-N 451.007 5.293 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 223542187 AYLVPGUSMBANHX-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(C)cc1 223654156 TZKOMBXYSREUIH-WXVAWEFUSA-N 492.660 5.781 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 223654693 OKNWAEPBOCWZBW-AMGIVPHBSA-N 492.660 5.614 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 223856032 ZAJXEXMJJGTMBX-OAQYLSRUSA-N 467.462 5.809 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 223900716 GPDWQRHJOUMHMD-NRFANRHFSA-N 467.462 5.809 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCC1 223902461 WUJPSCGSRQIMRA-QGZVFWFLSA-N 463.405 5.157 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 223923535 CRSUIQRPSWNQBA-MRXNPFEDSA-N 453.435 5.337 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 224013202 XOZDQPOCUHADCT-CQSZACIVSA-N 485.814 5.805 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 224028437 QYLFUEBRHSMSRE-XMMPIXPASA-N 491.097 5.945 0 40 JKAB Cc1ccc(Nc2ccc(NC(=S)NCC3(c4ccc(F)cc4)CCOCC3)cn2)cc1 224028950 GPRXJTYUUMBTTG-UHFFFAOYSA-N 450.583 5.308 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 224029108 HGDMMJZISCNWNB-UHFFFAOYSA-N 482.989 6.056 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 224193948 LMCOZSJULJMDCG-UIOOFZCWSA-N 453.615 5.429 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1 224228934 IWODHVWPWLOMKD-HHHXNRCGSA-N 493.047 5.502 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)cc1C 224278880 NGRKVLVKOMCUIX-RRPNLBNLSA-N 452.627 6.283 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)c1 224297806 SCTQXLPYJSFLMD-KAYWLYCHSA-N 458.675 6.799 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)c1 224313817 HXNQZLCAKJQAGL-CLJLJLNGSA-N 473.045 6.628 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)cc1 224329181 WMJCMLJZKSBMKN-CLJLJLNGSA-N 454.599 5.620 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224346670 ZTEPATKBRIDBOZ-URLMMPGGSA-N 474.633 6.765 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 224444273 NZNKKBVISGOXFR-VWLOTQADSA-N 481.011 5.576 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1)S(C)(=O)=O 224474004 FVMAACWWCWKIDF-UHFFFAOYSA-N 484.621 6.189 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224478882 YFPNJOKYGRCYRH-DNQXCXABSA-N 489.984 6.179 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C1CC1 224488306 SPPGEKVTHCZKDB-YADHBBJMSA-N 467.436 5.774 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1 224688374 CHLLZCVBMLSDFI-URLMMPGGSA-N 494.664 7.276 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224758320 YRKSBBRYZKXGPW-UHFFFAOYSA-N 497.375 5.360 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224784215 HHNYJGREKFVHLM-MUUNZHRXSA-N 454.614 5.236 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)ccc1Cl 224879632 DCOUITGMDGRXKH-BJKOFHAPSA-N 495.435 6.370 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224985690 OTRRNMXDBMOJOV-MUUNZHRXSA-N 488.603 5.212 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 225029322 LABLZNQULWHTAB-YADHBBJMSA-N 467.978 5.608 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 225100073 BBUZSYAIKOFLJU-MHZLTWQESA-N 480.718 6.101 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225140903 QJAATVNCZAXGEG-OAQYLSRUSA-N 483.096 6.436 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1C 225165648 GQLSMVRKJOVSAA-SVBPBHIXSA-N 499.615 5.845 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1)c1ccc(C)cc1C 225214075 UYJIJYPPRHHVEA-SANMLTNESA-N 478.658 5.768 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 225236969 HPFKKUMKNCNENR-VWLOTQADSA-N 489.487 6.491 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 225242473 RGSUWLSFKHFUIH-QZTJIDSGSA-N 465.034 5.683 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 225271317 UJQLGWGDVDYBPQ-QZTJIDSGSA-N 487.427 5.857 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)N[C@H](C)CC)cc1 225275715 RFYDKKRMOPAQNV-QZTJIDSGSA-N 463.449 5.820 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1 225358269 REVOWBLKZXQENE-CLJLJLNGSA-N 454.599 5.837 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(C)cc1 225462299 VYVXPWIYOLUSLF-HHHXNRCGSA-N 492.660 5.783 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 225634502 BRDSOXIZAKVKDD-VGOFRKELSA-N 465.034 5.434 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 225748492 GZNWNVIEJRKKMQ-JOCHJYFZSA-N 464.631 5.247 0 40 JKAB COc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225982099 DVMWKEKOOOVJGR-IBGZPJMESA-N 453.656 5.053 0 40 JKAB CC(C)C[C@]1(O)CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)C[C@@H]1Oc1ccc(F)cc1 257240045 HRUUJVYSOZESFK-AZGAKELHSA-N 471.956 5.810 0 40 JKAB COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)C3(c4cc(C)cc(C)c4)CCOCC3)n2)cc1 257279239 OFRPSIQJQRNWKV-SANMLTNESA-N 471.601 5.181 0 40 JKAB Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4cc[nH]c4n2)C3)cc1NCc1ccncc1 257329764 XLLSXVDCQBIJNF-UIOOFZCWSA-N 465.601 5.504 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(CCC(=O)N(CCO)Cc4cccnc4)ccc3O2)cc1 257339676 ZCSLEQRMWPZFTC-PMERELPUSA-N 472.629 5.095 0 40 JKAB COc1cc(CNc2ccccc2Cl)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408556798 LOVRRFXCAVGFFZ-UHFFFAOYSA-N 465.764 6.285 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccc(C)cc1 408557158 NGAMKFLWSQUELW-VWLOTQADSA-N 453.991 6.405 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(Cl)c3C)cc3cc(Cl)ccc32)cc1 408577579 IQDUKCDXDOLXGZ-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(F)cc4F)o3)C2=O)cc1 408600806 GGWBUPCBQOXDGX-CIAFOILYSA-N 484.480 5.299 0 40 JKAB CCc1nnc(S/C(=C\c2ccccc2OCc2ccc(Br)cc2)C(=O)O)o1 408631919 NFGAEEZZKRVISH-BOPFTXTBSA-N 461.337 5.191 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C)c(C)c2)cc1 408674638 DGGIQKXYINCNGM-UHFFFAOYSA-N 488.993 5.174 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3C)n2)c1 408697947 KGFNIDZAFGJEOK-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1 408703885 VBIVQVYECIJBFR-UHFFFAOYSA-N 480.533 5.505 0 40 JKAB Cc1ccc(C2=N/C(=C/c3cccc(OC(=O)c4sc5ccccc5c4Cl)c3)C(=O)O2)cc1 408765824 YGELOQOAHPSVIN-XSFVSMFZSA-N 473.937 6.427 0 40 JKAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 408780271 WRDNQPQNNZVCFD-UHFFFAOYSA-N 478.614 6.141 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)c(C)c1 408987758 RASWFKFUYGWCIW-KDURUIRLSA-N 493.654 5.632 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409078641 HSHXRPNDAPKLRZ-WKWAFRKPSA-N 491.587 5.744 0 40 JKAB CCCc1sc2nc(SCc3ccc(Cl)cc3)n(-c3ccc(F)cc3)c(=O)c2c1C 409109639 IOMDFEOZCAUKRS-UHFFFAOYSA-N 459.011 6.793 0 40 JKAB COc1ccccc1OCCCn1cc(/C=C2\SC(=O)N(c3ccc(C)cc3)C2=O)c2ccccc21 409138131 ZAUJYZIBABVWRR-IMRQLAEWSA-N 498.604 6.668 0 40 JKAB CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3F)c3ccc(Br)cc23)C1=O 409139129 MSUGDUSEYDJKBR-JAIQZWGSSA-N 489.366 5.678 0 40 JKAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/C=C/c3ccccc3)C2=O)ccc1Cl 409151364 GIMSMCXVIUECAF-MBPRGYFXSA-N 484.961 5.138 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 409221206 MOGTZRGESRDMDZ-SFHVURJKSA-N 487.046 5.531 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(=O)(=O)c2ccccc2)c1 409265679 NSGUXUQPOZHKRO-UHFFFAOYSA-N 488.634 5.980 0 40 JKAB CCOc1cc(OC)ccc1-c1ccc(C(=O)O)c(COc2cccc(Br)c2)n1 585264986 DEBYRRNNTGDCMJ-UHFFFAOYSA-N 458.308 5.196 0 40 JKAB CCCc1cccc2c1OC(C)(C)[C@H]1C[C@H](C(=O)O)[C@H](COc3ccc(C(C)C)cc3)O[C@H]21 585265822 QYNHZZFCPLSFOA-JAYJDBRPSA-N 452.591 6.160 0 40 JKAB CN(Cc1nnc2n1CCC2)C(=O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1Cl)CC2 616348117 LWFQGFJKRLCBLY-JQIJEIRASA-N 487.966 5.324 0 40 JKAB CCN1CCCCN(C(=O)c2ccccc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643560868 FEHDSFGLYQBMFL-RUZDIDTESA-N 456.586 5.075 0 40 JKAB Cc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570673 NXFYPNHJDUVGHJ-UHFFFAOYSA-N 497.683 5.920 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(C(=O)COc2ccc(-n3cccc3)cc2)Cc2ccccc21 643587739 MMURSLOTKAZCPC-UHFFFAOYSA-N 487.644 5.838 0 40 JKAB CC(=O)N1CCCCCCCN(Cc2ccc(F)c(F)c2)Cc2cc(Nc3ccccn3)ccc21 2037931548 GNJUPQHDSPTJGR-UHFFFAOYSA-N 478.587 6.423 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)c3cnoc3C)Cc3ccccc31)N2CCC(C)C 2037942783 CFPRHBYPTQXJHZ-RPWUZVMVSA-N 480.653 5.041 0 40 JKAB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1c(OC)ccc2ccccc12 684728 WCPAYGWEUJFWPD-VWLOTQADSA-N 472.570 5.647 0 40 JKAB Cc1c(NC(=O)c2cccc(Br)c2)cccc1NC(=O)c1cccc(Br)c1 787564 ZNJNFOYKWFJLCY-UHFFFAOYSA-N 488.179 6.025 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 827067 YDVNMNSWBQCLNS-GHMZBOCLSA-N 487.345 5.642 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4cccc5c(Br)cccc45)cc3n2)cc1 841585 RZNRJAJFBKHWPV-UHFFFAOYSA-N 473.330 5.597 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 848530 CQVKLGOEJRIMKH-UHFFFAOYSA-N 455.223 5.245 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 885272 MVFNLAQSGBIPDE-UHFFFAOYSA-N 463.603 5.073 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)cc3O)nc2c1 2052210 PHMDBMKFTXRSEP-UHFFFAOYSA-N 493.588 6.154 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2-c2cccc3ccccc23)cc1 2073983 HTBIRRLQNWKZGR-UHFFFAOYSA-N 450.567 6.127 0 40 JKAB CCCC(=O)Oc1c(Br)cc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc1OC 2082291 AIVGTKVYBAMZHE-DEDYPNTBSA-N 494.341 5.661 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@@H](C)CCc3ccccc3)c3cc(Br)ccc3n2)cc1 2089024 YYDMLQCZRYFREX-IBGZPJMESA-N 473.414 6.724 0 40 JKAB CCOc1ccccc1[C@@H]1N(c2ccc(C)cc2)N=C(C(C)=O)N1c1ccc(OC)c(Cl)c1 2177856 OEBVEYVBXIKGCT-SANMLTNESA-N 463.965 5.984 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc(F)cc1 2321398 JDKBKIVPFBTNPT-UHFFFAOYSA-N 475.932 6.567 0 40 JKAB Cc1c([C@@H](Nc2ccc(I)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 2322878 OFYPCTJECRWZSB-QHCPKHFHSA-N 495.364 5.291 0 40 JKAB CCn1c(NC(=O)c2cccc(Br)c2)c(-c2ccc(Cl)cc2)c(=O)c2ccccc21 2337919 BGCFELFWFRHJRN-UHFFFAOYSA-N 481.777 6.357 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)cc1 2343107 CBNWWPWJSAVAOL-IBGZPJMESA-N 472.614 6.187 0 40 JKAB COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CC(C)(C)SC4)cc1 2347887 QYQWTGDHGXIEPV-UHFFFAOYSA-N 494.707 6.624 0 40 JKAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1Cc1ccco1 2430830 ZLBVYDZYVXZTKZ-LJQANCHMSA-N 454.251 5.033 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1 2437935 JHMHUCBGDNWNQX-UHFFFAOYSA-N 452.967 5.533 0 40 JKAB COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nc2c1Cc1cccc(C)c1O2 2713130 RJKSYNGYJXESBP-UHFFFAOYSA-N 469.566 5.888 0 40 JKAB O=C(Nc1nnc(C2CCCCC2)s1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 2772712 YDKJIAIFOXXIIP-UHFFFAOYSA-N 458.543 5.782 0 40 JKAB CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(Cl)cc1 2797052 CYXSFVMKWNXHDG-UHFFFAOYSA-N 460.357 5.487 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(C)cc(C)c4)c3N2)cc1OC 3012491 DOCLUFTZFBVOQJ-RXVVDRJESA-N 474.483 5.430 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)cc4C)c3N2)cc1OC 3012529 KKAFQIXNXIPKNQ-GHTZIAJQSA-N 474.483 5.430 0 40 JKAB Cn1nc(C(F)(F)F)c(COC(=O)Nc2ccc(Cl)cc2)c1Sc1ccc(F)cc1 3116683 IQGLKPXWSIUXJG-UHFFFAOYSA-N 459.852 6.131 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)CSc2ccc(Br)cc2)cs1 3174218 SOKPAGOLFCRVEX-UHFFFAOYSA-N 491.432 5.231 0 40 JKAB O=C1c2ccccc2C(=O)N1c1ccc(-c2nc3cc(N4C(=O)c5ccccc5C4=O)ccc3o2)cc1 3207468 DKNUSXDNABZBOX-UHFFFAOYSA-N 485.455 5.096 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1)c1cccc2ccccc12 3247973 ZYZMNQYFJYANII-UHFFFAOYSA-N 494.620 6.241 0 40 JKAB C[C@@H]1CCc2c(sc3nc(SCC(=O)c4ccc5c(c4)OCO5)n(-c4ccccc4)c(=O)c23)C1 3267180 GRWNRZVLBDULCZ-OAHLLOKOSA-N 490.606 5.276 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)c1ccccc1 3272639 CZISBYJVJGEDRS-KRWDZBQOSA-N 499.478 6.182 0 40 JKAB Cc1ccc(C)c(-n2c(SCCOc3ccccc3)nc3cc(-c4ccccc4)sc3c2=O)c1 3330168 XMGGPLWTGMKVMK-UHFFFAOYSA-N 484.646 6.902 0 40 JKAB C[C@@H](OC(=O)c1cc2ccccc2cc1O)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3348044 MGICQYSEVWOSBY-GFCCVEGCSA-N 487.364 6.160 0 40 JKAB Cc1cc(C)c2nc(NC(=O)C[C@H](NC(=O)c3ccccc3Cl)c3ccccc3)sc2c1 3380059 IEGYUAQYNYWATL-FQEVSTJZSA-N 463.990 6.066 0 40 JKAB O=C(CSc1ncccc1C(=O)Nc1ccc2c(c1)CCC2)Nc1ccccc1OC(F)F 3448887 PXELVIZCTDMWGY-UHFFFAOYSA-N 469.513 5.155 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H](c2ccccc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 3625474 NGCZRKUQXGQHAZ-MHZLTWQESA-N 472.610 6.416 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3ccc(Cl)cc3)cc12 3635694 SVGBWOPOPFXQKZ-UHFFFAOYSA-N 489.977 5.483 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccccc4Cl)sc3n2)cc1 6157072 ZETILQJMDSDLAU-UHFFFAOYSA-N 485.996 7.127 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(-c5ccccc5)cc4)cs3)[C@H](c3ccco3)C2)cc1 6924920 VWGFGZKTUXOQQP-MHZLTWQESA-N 477.589 7.434 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)no2)cc1 8673973 ZDJIIEWXAOCGJX-UHFFFAOYSA-N 454.457 6.327 0 40 JKAB Cc1ccccc1-n1c(-c2sc(Nc3ccc(Cl)cc3)nc2C)nc2ccccc2c1=O 8715543 QQXORXGTCNGKAT-UHFFFAOYSA-N 458.974 6.523 0 40 JKAB CCc1ccc(-c2csc3ncn(CC(=O)Nc4cc(Cl)ccc4Cl)c(=O)c23)cc1 8789797 VGAAPZALSFOLSM-UHFFFAOYSA-N 458.370 5.633 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1F)c1ccc(F)cc1 8810854 MPWFKSKSNRCQBN-UHFFFAOYSA-N 456.392 5.037 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1 8832844 PXEGNZYOPVDOHA-UHFFFAOYSA-N 479.945 5.355 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)ccc1OCC(C)C 8869388 BNPKKSKDTBTTNM-MHZLTWQESA-N 483.564 5.624 0 40 JKAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Oc3ccccc3)CC2)cc1 8933996 QVQUWSAJPRLJGL-UHFFFAOYSA-N 482.627 5.240 0 40 JKAB Cc1ccc(-n2cnnc2SCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1C 9117794 TZOQZESAXYORHW-HXUWFJFHSA-N 485.613 5.106 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccc(Cl)cc4C)ccc3o2)cc1 9189827 PNXLVYPKULHZEM-UHFFFAOYSA-N 465.962 5.657 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(c2=O)[C@H]2CCCC[C@@H]2S3)c1 9232032 ABXCKHUYHOWBJY-PXNSSMCTSA-N 481.618 5.543 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)o1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9464126 WDBBRISTDUOWKI-JTQLQIEISA-N 462.478 5.397 0 40 JKAB COCCCn1c(C)cc(C(=O)CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)c1C 9593684 DAKBFDSPNLBIGR-UHFFFAOYSA-N 473.645 5.143 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C[C@@H](C)CC(=O)Nc3ccc(C(C)C)cc3)ccc21 9805886 FYVUNVZGCBVWOU-FQEVSTJZSA-N 455.602 6.931 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC 9972484 HFTCBYWJGHRUJH-LLUUXILJSA-N 497.762 5.499 0 40 JKAB CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 10252997 YJEGYPCABVNRAB-UHFFFAOYSA-N 450.585 5.247 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)cc3)cc2)cc1Cl 10334913 QXPXDQILRWBZPP-UHFFFAOYSA-N 484.021 5.297 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccccc2F)n1CCc1ccccc1 11758369 WRNIDGHITWEXMA-UHFFFAOYSA-N 476.602 5.377 0 40 JKAB CCCCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCc4cc(OCc5ccc(F)cc5)ccc4[C@@H]3CC[C@@]21C 11865803 IYDDXZIYBLCCFG-VGVLNSCGSA-N 464.621 7.363 0 40 JKAB C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 11866726 JCIZBDXGBYAYFI-INIZCTEOSA-N 477.900 5.334 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)NCc4ccc5c(c4)OCO5)c(C)c3cc2c1-c1ccccc1 11867407 MHBXBGMBYCQVBG-UHFFFAOYSA-N 481.504 5.411 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)c1 12062695 FKSWJCSNQHIXSD-HXUWFJFHSA-N 481.733 5.662 0 40 JKAB O=C1Nc2ccc(Cl)cc2[C@]12Oc1ccc(Br)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 12130090 CTQRGOOYUAGKDN-OFNKIYASSA-N 498.739 5.590 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SCc4ccccc4)n(-c4ccc(OC)cc4)c(=O)c23)CO1 12436850 UENDPOJZLZJZOA-SANMLTNESA-N 478.639 5.990 0 40 JKAB CC[C@H](C(=O)Nc1cc(C)nn1-c1nc(-c2ccc(OC)c(OC)c2)cs1)c1ccccc1 12442294 OTOVVRLYIZBKAI-IBGZPJMESA-N 462.575 5.454 0 40 JKAB C[C@H]1CCc2c(sc3nc(COC(=O)c4cc(-c5cccs5)nc5ccccc45)[nH]c(=O)c23)C1 12566590 LNNINXRBLYQELN-AWEZNQCLSA-N 487.606 5.743 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NC(c1ccccc1)c1ccccc1 12844489 FYJAAGFHEXSNHL-UHFFFAOYSA-N 485.556 6.222 0 40 JKAB CCOc1ccc(-c2nc(CS[C@@H](C)C(=O)Nc3c(Cl)cccc3Cl)cs2)cc1 12923502 OEQAZWGMAQIWFK-ZDUSSCGKSA-N 467.443 6.776 0 40 JKAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)c1ccc2nc(CC)c(CC)nc2c1 13096858 MBTNVMLLWFEEBO-UHFFFAOYSA-N 473.404 5.552 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)n2C2CCCCC2)cc1 13113120 PXSLVIKWXCYVOM-XMMPIXPASA-N 492.645 5.151 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccc(C)c(C)c3)o2)cc1 13117962 UDGNKJSFOOUKMD-UHFFFAOYSA-N 465.600 5.749 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 13496626 CBZJWGJFQYJENE-NDEPHWFRSA-N 482.605 5.584 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498447 WTZVMPRVQDFWNX-AREMUKBSSA-N 488.636 5.575 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500809 SKAUBZBLNDJIGK-SANMLTNESA-N 484.648 5.790 0 40 JKAB O=C(c1ccccc1)N1N=C(c2cc3cc4c(cc3nc2Cl)OCCO4)C[C@H]1c1ccccc1 13598739 CMSANQMXXBJQCK-QHCPKHFHSA-N 469.928 5.651 0 40 JKAB CC[C@@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)N(c1ccc(F)cc1)S(C)(=O)=O 13715930 ADNSUVAZJLNDAP-QFIPXVFZSA-N 467.566 5.137 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccc(Cl)c(Cl)c2)n1Cc1ccco1)CCCC3 13757542 LDVMFWNEJAUWOG-UHFFFAOYSA-N 477.438 6.577 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1c(Cl)cccc1Cl 13786537 XAWGCHOHQDTCLG-SFHLNBCPSA-N 457.288 5.184 0 40 JKAB Cc1ccccc1-n1c(/C=C/c2ccc(Cl)cc2)nc2ccc(I)cc2c1=O 13805001 JLKYXTABLJDOSO-MDWZMJQESA-N 498.751 6.123 0 40 JKAB CC(C)Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCCO)nc3c2c2c1CCC2 13815107 AOXCHBWNEVKBSU-UHFFFAOYSA-N 483.037 5.130 0 40 JKAB CCCCOCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(C)cc2)n(C)c2ccccc12 13943810 JXUGNLLPILBRHS-SSEXGKCCSA-N 466.625 6.906 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 15418988 KTDNNKKJEDUYEV-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 15980026 PEYIXSVTVSALSA-UHFFFAOYSA-N 459.973 6.498 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 16035751 DKKCSPMJLSVZRP-HOTGVXAUSA-N 475.536 5.286 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)n2)cc1Br 16226746 SQTPWMHCSGDRET-UHFFFAOYSA-N 496.839 5.290 0 40 JKAB O=C(Nc1ccc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2)cc1)c1ccccc1Cl 16449346 KKXGUEULVADOBB-UHFFFAOYSA-N 493.415 7.649 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2cccc(-c3nc4cc([C@H](C)CC)ccc4o3)c2)cc1 16638293 POGLRJXCOCSUJD-OAQYLSRUSA-N 470.613 8.220 0 40 JKAB CCOc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc(Br)c1OCc1ccccc1 16688604 QLAWSLVDVRJVGV-PDGJQCAJSA-N 498.505 7.265 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4cccc(Br)c4)c23)cc1 16713327 MGYFTKUWVCGTIR-UHFFFAOYSA-N 470.417 6.160 0 40 JKAB Cc1cccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccc(F)cc3)n2)c1 16843044 VTQYJADHQVDTBU-UHFFFAOYSA-N 450.520 5.237 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc12 16884724 UXAGPGRLGOYHMF-QYNNZWMWSA-N 474.645 5.422 0 40 JKAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc(Br)s2)cs1 17156375 XVBSTHYLKUBMNX-UHFFFAOYSA-N 491.841 5.090 0 40 JKAB CN(Cc1cccc(Cl)c1Cl)C(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 17917347 IHQQFKFBEFYLHE-UHFFFAOYSA-N 455.385 5.657 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(Cl)cc2)cc1 20235487 RWBHNTTUAVAWEY-UHFFFAOYSA-N 497.060 5.325 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4cc5ccccc5cc4OC)ccc3o2)cc1OC 20411987 CCQSPGOKBLOYPQ-UHFFFAOYSA-N 454.482 5.926 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 20454789 LLSASZUZENXYME-HSZRJFAPSA-N 456.539 5.039 0 40 JKAB CCc1cccc(N2C(=O)N(Cc3cccc(Br)c3)c3ccccc3S2(=O)=O)c1 21117683 MVRBXVQYZNUVER-UHFFFAOYSA-N 471.376 5.347 0 40 JKAB Cc1ccc2c(=O)c(-c3nc(-c4ccccc4C)no3)cn(CC(=O)Nc3ccc(Cl)cc3)c2n1 21654996 YKNQWUMMZJFFSM-UHFFFAOYSA-N 485.931 5.022 0 40 JKAB COc1ccc(CNCc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)cc1 22076737 NUHJXDJOQKBGGP-UHFFFAOYSA-N 476.798 5.989 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 22231343 MYFREKJAGOPJKD-UHFFFAOYSA-N 466.603 5.102 0 40 JKAB CCn1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)c2cc(C(F)(F)F)ccc21 22236814 KWARSGMDOJKNKJ-UHFFFAOYSA-N 462.777 5.965 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(C(C)(C)C)cc2)cc1 22741539 HVNNLZJQKQAKSW-UHFFFAOYSA-N 484.423 7.315 0 40 JKAB COc1ccc(CNC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccccc2)cc1 23125554 DFDRYVBSSHLBHE-UHFFFAOYSA-N 492.622 5.179 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccc(C)c(C)c3)n2Cc2ccco2)c1 23174942 KMHTVGGQOAUCEG-IBGZPJMESA-N 476.602 5.181 0 40 JKAB O[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(c2cccc(Cl)c2)CC1 23224670 BABYPAJKOFFITR-ATVSQVCMSA-N 481.080 5.370 0 40 JKAB C[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)n1nc(-c2cccs2)c2ccccc2c1=O 25056254 NHJQFQDZEPRXDS-LJQANCHMSA-N 457.599 5.167 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)N[C@H]1CCCc2ccccc21 25422757 JKADPWLVBXDWQH-QFIPXVFZSA-N 462.018 6.024 0 40 JKAB Cc1c(Cl)cccc1N1CCN(C[C@H](O)COc2ccc3cc(Br)ccc3c2)CC1 26571246 BIYDTIHJIYXHHP-NRFANRHFSA-N 489.841 5.126 0 40 JKAB Cc1ccc2nc(NC(=O)c3nc(SCc4ccccc4)ncc3Br)sc2c1 27663681 KXHQOMBZBJQRLZ-UHFFFAOYSA-N 471.405 5.702 0 40 JKAB COc1ccc(OCC(=O)NC[C@@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1 27742042 UDSPUYYNPUPWGQ-QFIPXVFZSA-N 479.374 5.266 0 40 JKAB Cc1ccccc1OCc1nnc(S[C@@H](C)c2nc(-c3ccco3)no2)n1-c1ccccc1 29739362 XRLZQKGOKLKOLP-KRWDZBQOSA-N 459.531 5.651 0 40 JKAB CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)O)C[C@@H](O)[C@]3(C)CC[C@]21C 31542684 JTBGJQZJEYVBJZ-XDGNBKIMSA-N 472.710 6.204 0 40 JKAB CCCCCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N\c1ccc(OC)cc1 32624435 OKIMJGVALWQOJD-QPLCGJKRSA-N 487.691 5.678 0 40 JKAB O=C(CSc1nc2ccccc2n1C(F)F)N1N=C(c2ccco2)C[C@H]1c1cccs1 32850476 UCGZSHZPAKUIHM-INIZCTEOSA-N 458.515 5.556 0 40 JKAB CCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1ccc(Cl)cc1 32911123 CTEYTZGHCQBMJZ-UHFFFAOYSA-N 453.980 5.133 0 40 JKAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12 32911162 CUDMJUDHENAUBI-UHFFFAOYSA-N 494.979 5.279 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc3c(c2)OCCCO3)n1C(C)C 33087546 HFOGPOCTLDQWKT-UHFFFAOYSA-N 452.580 5.035 0 40 JKAB O=C(C[C@H](Nc1ccc(Cl)cc1)c1ccccc1)C[C@H](Nc1ccc(Cl)cc1)c1ccccc1 39372278 ILTMHTULXPIJPC-VMPREFPWSA-N 489.446 8.349 0 40 JKAB O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)c1ccc(Br)cc1 67206909 PKWSVSXGTBRCIX-UHFFFAOYSA-N 464.182 5.644 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nc2c(-c3ccccc3)c[nH]c2c1=O 67239955 BFVXKKMYCYPIKX-UHFFFAOYSA-N 497.418 5.213 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 69740032 QYNBVUKQBGFJOC-UHFFFAOYSA-N 490.195 6.353 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccccc2C(C)C)cc1 71328104 XCDCYDXNLIIERI-UHFFFAOYSA-N 491.701 7.222 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 72233869 QBMATBVSVDEOIR-NNSVADKVSA-N 487.080 7.021 0 40 JKAB COc1ccc(Br)cc1[C@@H]1CCCN1C(=O)C1CCN(c2nc3ccccc3o2)CC1 72280652 ZWQSZQUBIOOBFO-FQEVSTJZSA-N 484.394 5.179 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cccc3ccccc23)cc1 85877988 LMBALRLGSQCFTD-OAQYLSRUSA-N 464.473 5.768 0 40 JKAB biogenic Cc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(C)cc2C)cc1 100030816 OQOCGGKOUPOCOJ-DPZBCOQUSA-N 457.599 5.411 0 40 JKAB CC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]12 100584061 WKMUWXCRFRIOCB-XCBLRWGCSA-N 477.560 5.411 0 40 JKAB COc1ccc(C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C=C(c2ccc(Cl)cc2)N3)cc1 100840607 WFLBZNCUPKNXGE-JOCHJYFZSA-N 457.921 5.248 0 40 JKAB O=C(CCN1CCN2CCCC[C@H]2C1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 100925674 KAVQQYSUMOZNRQ-SFHVURJKSA-N 461.553 5.395 0 40 JKAB biogenic COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccccc4Cl)C3=C(O)C2)cc1 101386642 HQRDKZBRMJUWBT-HMILPKGGSA-N 472.972 6.919 0 40 JKAB CC1=C(CC(=O)Nc2ccc3[nH]ccc3c2)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 101469449 XNUCXDZFMHZXJK-LFOYVWQRSA-N 470.569 6.401 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)C(F)(F)F)[C@H](c4ccccc4F)C3=C(O)C2)cc1 101469558 FPYYQBPCNSWULV-HFJWLAOPSA-N 494.488 7.247 0 40 JKAB CN(C(=O)CSC1=NC2=C(CCC/C2=C\c2ccccc2)[C@@H](c2ccccc2)N1)c1ccccc1 102901862 ZTEUDNZMUKCIGW-CZZSLVPDSA-N 479.649 6.605 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2 103083354 ISSDJKALTPJFHX-MNDPQUGUSA-N 468.578 6.277 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1Cc1ccc(F)cc1 214236387 OXDBFNVUCJWCHJ-LPYMAVHISA-N 498.373 6.404 0 40 JKAB Cc1ccc(Br)c(NC(=O)/C(=C/c2cccnc2Cl)C(=O)Nc2ccccc2)c1 215739728 MQHKQAYRGKGHIG-GHRIWEEISA-N 470.754 5.467 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 222500684 GPZRDNLXOWAAED-VGOFRKELSA-N 463.043 5.163 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c(OC(C)C)cc3Br)N21 222659143 YKKOJXROKUVMHP-SZFUDVHCSA-N 476.440 5.619 0 40 JKAB Cc1ccccc1CN(C(=O)CCCSc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)(C)C 222708226 BVTIOUJXCIWVAN-IBGZPJMESA-N 461.071 5.853 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 222737475 LDNUCMLDKCFCDU-NDEPHWFRSA-N 490.619 5.234 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 222751194 WQJKNPXLTCDWME-AREMUKBSSA-N 481.011 5.434 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 222751925 HBCTWERSSWPRRT-HXUWFJFHSA-N 490.258 6.175 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 223031044 CWXILLWVGTVLST-DLBZAZTESA-N 467.462 5.808 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)cc1NC(C)=O 223045728 ZXYCFEPTPUZZBR-DEOSSOPVSA-N 454.617 5.052 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223379670 ICRWMYJRLZGBRP-DQEYMECFSA-N 457.624 6.307 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)(C)C)cc1 223436879 RMDHOCSTGIZCPH-MUUNZHRXSA-N 488.647 5.832 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223546297 PYZVXNOLTXEGDD-XZOQPEGZSA-N 479.531 5.459 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223603166 CGBNHEVCJKRRHI-WXVAWEFUSA-N 477.048 5.827 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1C 223652451 LBRWWRSZSUFLDG-ATIYNZHBSA-N 476.592 5.068 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 223748638 SEFVKTFIXOJSRO-HSZRJFAPSA-N 461.071 5.605 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 223749926 RCESTLMBNVCDHT-SFHVURJKSA-N 451.032 5.252 0 40 JKAB CCOc1ccccc1N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c1ccc(SC)cc1 223908122 PZVXJEIWTCZANE-UHFFFAOYSA-N 492.707 5.334 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCC1 223937993 AZWWDGGEURKFLP-GOSISDBHSA-N 491.459 5.972 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223971616 FMPSZYYGSPDRIW-NSOVKSMOSA-N 495.652 5.684 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 223978529 LZWTWKILQOKOHK-AREMUKBSSA-N 460.643 5.086 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 224054253 BRHCTKFLZVGWRA-MRXNPFEDSA-N 451.007 5.044 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 224103073 ZNBNSIROSVYPRK-SSEXGKCCSA-N 484.684 6.217 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224255438 ICMPHSAHVVCIIG-HHHXNRCGSA-N 472.629 5.237 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224268636 YOMDKNUJFJEHRQ-LJQANCHMSA-N 459.030 5.206 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)cc1 224287015 FCBBCNMDZXVARE-IZZNHLLZSA-N 482.609 5.453 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224353838 BIMKLMINZXAPFW-SANMLTNESA-N 493.047 5.582 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224471094 GDPYYFLSLZVNNM-NRFANRHFSA-N 452.639 5.115 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1c1ccc(Cl)cc1 224475812 SZDMUIDSDRTMKO-DHIUTWEWSA-N 498.460 7.310 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1COc1ccc(-c2ccccc2)cc1 224556843 ITVGZKRULHYUBD-UHFFFAOYSA-N 481.548 6.370 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1cccc(OC)c1 224587576 WTSMVEYBLAPEIE-UHFFFAOYSA-N 456.336 5.688 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)c1ccccc1Cl 224671923 XCOPNVPXXXEQPP-UHFFFAOYSA-N 491.012 5.810 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1cccc2ccccc12 224684052 VTTQZMVXNWIVKD-UHFFFAOYSA-N 458.583 5.277 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224737988 HCLFCALMXIEYGR-HHHXNRCGSA-N 474.670 5.393 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224792695 YIYCXNKIZQXFAC-LJAQVGFWSA-N 468.641 5.627 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(Br)cs1 224859667 QUSLSSIPLHVAEF-SJORKVTESA-N 466.813 5.442 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 224913978 BIPVDBFONUWQAD-SFHVURJKSA-N 481.489 5.787 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 224979856 UTNATAOZUJWBHG-HXUWFJFHSA-N 473.082 5.482 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c2ccccc2O1 225013588 KJDZYCFWOOMREY-QHCPKHFHSA-N 464.587 5.300 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 225196528 FSULDLIKNFRIIZ-RTBURBONSA-N 452.982 5.204 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225300672 PXVQQBYCABYNDY-NRFANRHFSA-N 499.866 5.976 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225345467 FKFSFIHCYOSYTH-UONOGXRCSA-N 490.258 6.175 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 225351174 FRPZMXLKPQZNMH-IZZNHLLZSA-N 472.589 5.976 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(-c3ccccc3)c2)N1c1ccc(OC2CCCC2)cc1 225382454 RSNDSKZHGGVPPD-NSOVKSMOSA-N 480.637 6.371 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC(=O)Nc3ccccc3)o2)cc1 225514679 IYMTZKUKJSOAKZ-KAYWLYCHSA-N 498.608 5.352 0 40 JKAB CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCN2C[C@H](C)C[C@@H](C)C2)cc1 225742274 JQZBNJNIIRVJNX-DNQXCXABSA-N 460.703 6.239 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c1 225796780 MWDPAFWLXFTWCU-UHFFFAOYSA-N 458.992 5.182 0 40 JKAB C[C@@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCCCc2ccc(F)cc2)n1 225968701 BMOGFULYYHHXAS-HXUWFJFHSA-N 484.689 5.294 0 40 JKAB COc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225989529 AZQVALWYADAABH-SFHVURJKSA-N 471.646 5.192 0 40 JKAB C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 245190595 WCGUUGGRBIKTOS-DPXSGXOQSA-N 456.711 7.090 0 40 JKAB Cc1cc(C(C)C)cc(OCC(=O)O)c1-c1cc(-c2ccc(F)cc2)n(-c2cccc(Cl)c2)n1 257300957 RWIZWUSBBIKIFW-UHFFFAOYSA-N 478.951 6.894 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3cnn(C)c3)C2)ccc1Cl 257312083 UMLIMNAREYQBQH-MUUNZHRXSA-N 495.067 5.092 0 40 JKAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)c4ccccc4Cn4cccn4)C3)n2)c1 257312152 UMRGIGCVPJYOTR-VWLOTQADSA-N 450.586 5.245 0 40 JKAB CCC(CC)C(=O)N1CCC(COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)CC1 257323146 WIYCTMUQIJOXSN-UHFFFAOYSA-N 499.095 6.121 0 40 JKAB C[C@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408556960 LEQUIMGTZXZVBQ-GOSISDBHSA-N 491.440 5.377 0 40 JKAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 408560531 JSKSJNVZBVHKIH-UHFFFAOYSA-N 450.995 5.735 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)/C(=C/c1ccccc1Cl)c1ccccc1 408573331 BLHZLZVLFYILOE-JJIBRWJFSA-N 467.956 5.844 0 40 JKAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Oc2ccccc2)c(Cl)c1 408595790 USLYAABWMDMAJT-UHFFFAOYSA-N 488.993 5.084 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c(C)c1 408680554 NJXCMFMKBSBOBA-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2cc(C)ccc2C)cc1 408696079 VXAILTZXFROIBX-UHFFFAOYSA-N 474.564 6.904 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(F)c3)nc2-c2ccc(Br)cc2)cc1C 408699204 VLEWJFBLSUKUNP-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2cccc(Cl)c2)cc1Cl 408699308 WCKLIHZMSHUDJO-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 408810283 IOMQKFHFNCEVFQ-HMAPJEAMSA-N 465.958 6.477 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OCc1cccc2ccccc12 408819666 QYIWXMSZZIYLAT-BKUYFWCQSA-N 453.947 6.137 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409001364 IAHZSNMKIOVJAB-RRIFYPNTSA-N 478.636 6.654 0 40 JKAB O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccccc2)s1)c1cccc(Br)c1 409054066 MCZUSKWRLFVAJE-UHFFFAOYSA-N 453.336 6.631 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 409061277 CKSJHTZERPGYBH-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1cccc2ccccc12 409078784 JJRQMPQTMJTYFK-UQQQWYQISA-N 470.569 6.043 0 40 JKAB Cc1ccc(C)c(NCc2cc(Br)cc(Br)c2OCc2ccccc2)c1 409113034 NEVQNLQSZOAMRF-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2cc(-c3ccc(C=O)o3)ccc2Cl)ccc1Br 409176350 LCZYSNORFCLHFA-UHFFFAOYSA-N 476.710 5.279 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O)c1ccccc1 409219999 XGLFTNQXKHCGOF-FSJBWODESA-N 498.387 6.492 0 40 JKAB CCOc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409266303 QKEPUOGPANVIMS-UHFFFAOYSA-N 497.433 6.403 0 40 JKAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 409342736 HEFXQWCPZMTZJK-UHFFFAOYSA-N 485.824 5.588 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409344077 JEPISJXVNRWMCK-INIZCTEOSA-N 494.020 5.326 0 40 JKAB CN(c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 409383169 ZWOYHMWQKBKGKG-UHFFFAOYSA-N 469.777 5.724 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(C)c2)nnc1-c1cc(Br)ccc1O 409412546 XECXKAICQGPYMU-UHFFFAOYSA-N 481.803 5.126 0 40 JKAB Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(COc4ccc5ccccc5c4)o3)CC2)cc1F 515442453 UTWWUBCXIWDPGJ-UHFFFAOYSA-N 472.516 5.058 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4cccc(Cl)c4)ccc3O2)cc1 585264697 WMOFRMCOCCTBMV-GDLZYMKVSA-N 492.015 6.127 0 40 JKAB Cc1ccn(CCCOc2ccc(CN3CCC[C@](O)(COc4cc(C)c(Cl)c(C)c4)C3)cc2)n1 585272894 KGCRXHSAUUHGNZ-MUUNZHRXSA-N 498.067 5.337 0 40 JKAB CCc1c(C(=O)N2CCN(C)CCCN(C(=O)CC(C)C)c3ccccc3C2)[nH]c2ccc(F)cc12 643554004 HVSTUDTUJONPAN-UHFFFAOYSA-N 492.639 5.226 0 40 JKAB CCN1CCCCCCN(C(=O)CCC2CCCCC2)[C@@H](C(C)C)COc2ccccc2C1=O 643584024 IBVCHHUKCLMFNV-AREMUKBSSA-N 470.698 6.315 0 40 JKAB C1=CCC2=C3C4=C(CCC5=C4CCCC5)OCCOCCO/C=C/O/C=C/O/C=C/O[C@H]3C=CC2=C1 1875251941 REWIQSPGORGFEA-XIKRLLCUSA-N 490.596 6.553 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4Cl)sc3c2)cc1 624759 PFBGIQJLJNGCPQ-UHFFFAOYSA-N 484.002 5.941 0 40 JKAB C[C@H]1CN(C(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@@H](C(C)(C)C)C3)C[C@H](C)O1 643935 PZUWGYBAVJYEQB-HRCADAONSA-N 460.665 5.462 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)ccc2C)cc1 812979 HWKKNXSBKVSUCF-UHFFFAOYSA-N 479.005 5.559 0 40 JKAB O=C(Nc1cccnc1Cl)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 845249 CZEYKBLONQREAZ-UHFFFAOYSA-N 496.674 5.478 0 40 JKAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc(Br)cc3)C[C@H]21 861706 JMBQVJAYKOJXCM-HXUWFJFHSA-N 463.331 5.692 0 40 JKAB biogenic COc1ccc(NCc2nnc(SCC(=O)c3ccc(C)cc3)n2-c2ccccc2OC)cc1 907195 VNAQFUBFBAHEKY-UHFFFAOYSA-N 474.586 5.180 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccccc4)n(-c4ccccc4)c(=O)c23)C1 1290966 UHKBVMCLIPXFTO-INIZCTEOSA-N 461.612 5.303 0 40 JKAB Cc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(Br)cc4)=NN3S(C)(=O)=O)cc2c1 1306282 KYJXWIUXZXIYRU-IBGZPJMESA-N 478.799 5.070 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C 1325939 ZGUFGJSQCKAGRG-HSZRJFAPSA-N 462.663 5.137 0 40 JKAB CCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 1331715 QZKGGBQOQUFILG-NDEPHWFRSA-N 484.621 5.780 0 40 JKAB Cc1cccc(Cn2cnc3c(NS(=O)(=O)c4cc(Cl)cc(Cl)c4)c(C)c(C)cc32)c1 1388554 BRRKRGOVJDRDJR-UHFFFAOYSA-N 474.413 6.117 0 40 JKAB CCOc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@@H]2c2cccc(F)c2)cc1 1404941 GODYSTRULYQSIG-SANMLTNESA-N 475.951 5.312 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCCC3 1841112 RLVDSUXUUPRDRY-UHFFFAOYSA-N 456.633 5.460 0 40 JKAB Cc1c(OC(=O)c2ccc(Br)cc2)cccc1OC(=O)c1ccc(Br)cc1 1852274 DXJJCXHCTLHKBF-UHFFFAOYSA-N 490.147 5.958 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(Br)cc4)c3)nc2c1 1858219 VKJGBCQSHDDRFH-CQSZACIVSA-N 483.793 7.677 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CNc3ccc(Cl)cc3)cc12 1889558 KPPOGJJKVWKXOM-HSZRJFAPSA-N 493.003 5.929 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)cc2)c1 1953709 KNXLTJPUWKMNDT-UHFFFAOYSA-N 451.954 5.120 0 40 JKAB CCCCCOc1ccccc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC 2104650 AVAFZNKHZKHXKL-XMMPIXPASA-N 464.591 5.664 0 40 JKAB COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3cccc(Cl)c3)n2)cc1 2115467 CIRVFYSSOKISTH-UHFFFAOYSA-N 455.945 6.018 0 40 JKAB biogenic O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccs2)N1c1nc2ccc(Cl)cc2s1 2215225 YYJOPERCHAKULV-GOSISDBHSA-N 450.928 5.867 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccnc4Cl)c(Cl)c3N2)cc1 2252325 LBWJAXYAODMWRX-KGLIPLIRSA-N 486.281 5.506 0 40 JKAB CCOC(=O)[C@](O)(c1ccc(C)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1)C(F)(F)F 2256963 ACVDUBGBFBBVBO-GOSISDBHSA-N 465.255 5.259 0 40 JKAB CC(=O)C(C(C)=O)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)[C@@H]3CCCC[C@@]31N=2 2273611 POEVUWKCELIZDE-CUJVHAHTSA-N 474.604 5.180 0 40 JKAB Cc1cc(O[C@H](C)C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl 2396281 LCEXKUNHOUFSTD-DENIHFKCSA-N 478.054 5.063 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)sc2c1CCCC2 2412259 BXIOFBFOJMKTAX-UHFFFAOYSA-N 473.550 5.829 0 40 JKAB Cc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2430593 ICCWSHYUSIQQAC-JOCHJYFZSA-N 456.498 5.908 0 40 JKAB CCCCCC[C@@H](C)n1nc(O)c2c1NC(=O)CS[C@@H]2c1ccc(Br)cc1 2605585 OSVMSWUEFJVHMO-FZKQIMNGSA-N 452.418 5.657 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(=O)c2ccccc2)cc1 2721743 XQTSNUMDEAIBOE-UHFFFAOYSA-N 455.582 5.519 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 3012890 ZKIKCANHBKTUFA-DZGCQCFKSA-N 478.780 6.061 0 40 JKAB Cc1nnc(SCc2ccc(Cl)cc2)nc1/C=C/NOCc1cccc(Cl)c1Cl 3104870 IZLXKRYSIRQPJF-MDZDMXLPSA-N 467.809 6.125 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)Nc1cccc(Cl)c1 3227402 HKBWDFVORMFBTM-SFHVURJKSA-N 463.390 5.162 0 40 JKAB O=C(CCC(=O)c1cccs1)O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 3245535 RXIOTUQWPGCXSV-NRFANRHFSA-N 462.354 5.941 0 40 JKAB CCCCCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(Cl)cc1 3274624 BQEZLFPSCQSJAN-UHFFFAOYSA-N 455.027 5.860 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl 3291440 JDQFFWRFDNVZNG-UHFFFAOYSA-N 485.849 5.765 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccc(Cl)cc1Cl 3292478 HPDWVCYLFQHVGV-UHFFFAOYSA-N 489.472 6.080 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl 3298270 YCTJDGYMQYDVNZ-MYSGNRETSA-N 493.778 5.179 0 40 JKAB O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc(Br)cc1 3304685 QVTMOMZWULYUGD-UHFFFAOYSA-N 471.854 6.221 0 40 JKAB O=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1cc(Cl)ccc1Oc1ccccc1 3320654 MHPFQIUXWBGLST-UHFFFAOYSA-N 450.705 6.235 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nnc(-c3cccnc3)n2-c2ccccc2)c2ccccc2)c1 3336641 WIDCRSMIDBHCIO-VWLOTQADSA-N 493.592 5.810 0 40 JKAB CCCn1c(S[C@@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nc2ccccc2c1=O 3442990 CBPVTSAIGCANEC-HSZRJFAPSA-N 459.571 5.287 0 40 JKAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccc(Cl)cc2)CCCC1 3466706 MWEVEUIXKQLAIX-UHFFFAOYSA-N 450.966 6.144 0 40 JKAB O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1cc(-c2ccccc2)nc2ccc(Cl)cc12 3764225 AYHKLQRKRQAYSN-UHFFFAOYSA-N 490.415 7.508 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc(I)cc1 4426552 GGHVBCMXERBGSG-UHFFFAOYSA-N 474.685 6.005 0 40 JKAB Fc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1c1ccccc1Br 8386315 ZPWXGPPBVYCUGU-OAQYLSRUSA-N 474.171 6.706 0 40 JKAB Cc1cc(OCCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)ccc1Cl 8606453 GVCCCRPSLDBPLX-UHFFFAOYSA-N 454.014 5.706 0 40 JKAB aggregator COCc1c(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)sc2cccc(F)c12 8768730 SHGOGHBLCZQONW-UHFFFAOYSA-N 456.520 5.334 0 40 JKAB COc1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3)nc2c1 8835297 BDSGTVLLOYMGFD-VZUCSPMQSA-N 498.391 6.337 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)o1)Oc1ccc(OCc2ccccc2)cc1 9010159 DSZFEUIZWHQFCG-UHFFFAOYSA-N 452.919 5.667 0 40 JKAB Cc1cc(C)nc(-n2nc(C)c3c2N=C(O)C[C@@H]3c2ccccc2OCc2cccc(F)c2)n1 9054254 ZIMAHAXBQOELCG-OAQYLSRUSA-N 457.509 5.429 0 40 JKAB COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@]23c2ccccc2)cc1 9075997 RXXCHODPTODWQX-QYDYLWNGSA-N 490.559 5.377 0 40 JKAB CCc1cccc2c(C(=O)CSc3nnc([C@H](C)N(C)C)n3-c3ccc(Cl)cc3)c[nH]c12 9101842 LCMBRBCKNYVLBX-HNNXBMFYSA-N 468.026 5.562 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3nc4ccccc4c(=O)n3C3CCCC3)cs2)cc1 9119857 NRVCOWFHDWBHLC-UHFFFAOYSA-N 490.654 5.750 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4Cl)=NN32)cc1OC 9159251 WPAOKOMFKMDDMY-GBXCKJPGSA-N 455.341 6.253 0 40 JKAB COc1ccc(NC(=O)[C@@H](Sc2nncn2-c2ccccc2OC)c2ccccc2)cc1Cl 9205821 UWNJPSDHSIVJIO-QFIPXVFZSA-N 480.977 5.410 0 40 JKAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1 9226111 AGUQNRKCHKZHFZ-UHFFFAOYSA-N 457.770 5.085 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2)cc1Cl 9237207 HHZRNRXWTDELTI-LEWJYISDSA-N 477.977 5.005 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1Cl 9309236 YLKGDCSREBGCKH-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(C)cc1 9309471 UWFFAAKYMHHZLV-UHFFFAOYSA-N 477.033 6.498 0 40 JKAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 9409256 OQQBNTJNHPXEPK-SANMLTNESA-N 463.578 5.561 0 40 JKAB COc1ccc(-c2cncnc2-c2ccc(OCc3c(F)cccc3Cl)cc2O)cc1OC 9409780 BYMIWWFSYKVOCD-UHFFFAOYSA-N 466.896 5.905 0 40 JKAB biogenic CCCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 9435675 UBCURZXDCYVKFM-UHFFFAOYSA-N 484.637 5.627 0 40 JKAB CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3Cl)=NN12 9462262 RSEBQQDARJATKK-NRFANRHFSA-N 474.830 5.847 0 40 JKAB CSc1nnc(CCCNC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)n1C1CCCC1 9595327 XIDNROHDJZLOPD-UHFFFAOYSA-N 474.634 5.125 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 9602456 KJAFEXJRFDRSQN-VQIMIIECSA-N 464.566 5.416 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(OC(F)F)cc3)c2)c(C)c1 9661788 BNKPIQLICMVSTC-UHFFFAOYSA-N 460.502 5.266 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1)Nc1ccc(Cl)cc1 9752418 WPGSSFAQLNGVBG-UHFFFAOYSA-N 453.951 5.642 0 40 JKAB CC(C)c1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1 9761211 BMKMRURXOAKTSG-SANMLTNESA-N 476.020 8.082 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1 9763660 PMWIZEHFDUJPMT-UHFFFAOYSA-N 477.538 5.333 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N[C@H](C)c2cccc(Cl)c2)n1Cc1ccccc1 9790655 SDUPBMFHBRSETK-MRXNPFEDSA-N 466.994 5.518 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)o1 9874041 YBOYFIYGONFYBW-OAHLLOKOSA-N 485.537 5.511 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)c1 9933752 KISFQUBZEHJKEA-QGZVFWFLSA-N 489.530 5.693 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)NCc1ccc(F)cc1 9963712 CCYVWBIPYKYLOI-UHFFFAOYSA-N 466.969 5.194 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(F)c2)c2ccccc23)cc1 9969494 CWMKZXNZPYJXQG-UHFFFAOYSA-N 461.522 5.116 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(-c5ccccc5Cl)o4)c3)nn12 10010311 JXZNOAGNEFWZCE-UHFFFAOYSA-N 479.949 5.590 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cc(Cl)cc(Cl)c4)cc3C[C@@H]2C)cc1 10326788 GRIYZZGEPWUVQI-HNNXBMFYSA-N 475.397 5.694 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(Br)c(C)c3)cc2)S(C)(=O)=O)c1 10332773 DQSRYXOOCCXIDO-UHFFFAOYSA-N 487.419 5.284 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 10691789 MYPDTYCYOSLABX-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB Cc1cc(C)c2sc(N(C[C@@H]3CCCO3)C(=O)c3ccc(Br)s3)nc2c1 11140893 ZDWFTCQDFVZAIN-ZDUSSCGKSA-N 451.411 5.563 0 40 JKAB CCCCn1c(=O)c(CCC(=O)OCc2csc(-c3ccccc3OC)n2)nc2ccccc21 11590265 CKDGZWHCDVWXSI-UHFFFAOYSA-N 477.586 5.005 0 40 JKAB CCCCSc1nnc(NC(=O)c2nnn(-c3ccc4noc(-c5ccccc5)c4c3)c2C)s1 11692856 YZVKMYUUAJAULN-UHFFFAOYSA-N 491.602 5.380 0 40 JKAB CC[C@@H](C)c1ccc(-c2csc(NC(=O)c3cc(Cl)c(OCC(N)=O)c(OC)c3)n2)cc1 11810399 CQSHYRYLZQUGDH-CYBMUJFWSA-N 473.982 5.102 0 40 JKAB Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc12 12140963 YECRMDXCCWJQRQ-UHFFFAOYSA-N 457.599 5.434 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1 12492812 RXSVDJWYEFOKBJ-UHFFFAOYSA-N 492.048 5.940 0 40 JKAB Cc1cccc2nc(CSc3nc4ccccc4c(=O)n3-c3cccc(C(F)(F)F)c3)cn12 12620470 RYJKYBJENNNWRT-UHFFFAOYSA-N 466.488 5.653 0 40 JKAB CCCCCCOc1ccc(C=C(C(=O)Nc2ccc(C)cc2)C(=O)Nc2ccc(C)cc2)cc1 12624344 LLPCNJVXMYKUEJ-UHFFFAOYSA-N 470.613 6.923 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3CCC[C@H]4CCCC[C@@H]43)nnc2-c2ccncc2)cc1 12633363 LHMJHZYFILIHRX-XXBNENTESA-N 477.634 5.001 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)nnc1-c1ccco1 12635585 IYPXKLIZCOBWII-QFIPXVFZSA-N 487.585 5.037 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1 12855715 YXWISPKXCABCRY-BJMVGYQFSA-N 462.347 6.428 0 40 JKAB CCc1ccc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3ccc4c(c3)OCO4)c2c1 12892432 SOTCZDHAGUUQPQ-UHFFFAOYSA-N 453.450 5.750 0 40 JKAB biogenic CC[C@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13064850 MFZQMZYWEVAYPL-MUUNZHRXSA-N 498.675 5.833 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(NCc3ccccc3)s2)cs1)c1ccccc1F 13117477 HMQGSJKBSPJIQV-UHFFFAOYSA-N 471.608 5.723 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)sc(C)c1-c1ccc(C)cc1 13129026 PNNJCDZICFFICL-UHFFFAOYSA-N 493.625 6.302 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)cc12 13142034 YLEXEIKOTLZVTR-HXUWFJFHSA-N 477.586 5.032 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1cccc(F)c1 13498172 SGLJSTTWQVJIBP-DEOSSOPVSA-N 454.542 5.402 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500509 KQQLFBBLKZIEKQ-MHZLTWQESA-N 484.648 5.380 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2c(F)cccc2Cl)CC3)no1 13523847 UCCSKICOCFXWNS-NTCAYCPXSA-N 491.906 5.606 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(OCc3ccccc3Cl)cc2)sc2c1CCCC2 13687719 XQKJEHMYLCPUQU-UHFFFAOYSA-N 469.990 6.288 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc(C(C)C)cc4)Oc4ccc(Br)cc4[C@H]3C2)s1 13757835 IJYVBGJAZHJRLN-QPPBQGQZSA-N 467.432 7.185 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)ccc1OCc1ccc(Cl)cc1 13928608 DOKBEBLRONCINH-JAIQZWGSSA-N 498.760 6.035 0 40 JKAB Cc1c(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)cccc1-c1nc2ncccc2o1 14270427 IGEFMLCUZZSTDA-UHFFFAOYSA-N 457.342 5.632 0 40 JKAB O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1cc(Br)ccc1Cl 14277771 WKNLCMQBTMMAFV-UHFFFAOYSA-N 496.575 7.470 0 40 JKAB COc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(Cl)cc1 14871130 FJGZXTXMNWPEHT-UHFFFAOYSA-N 452.938 5.017 0 40 JKAB CC(C)(C)c1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)c2ccccc2)cc1 16035325 IAOBMHZJVVUXSY-FCDQGJHFSA-N 475.588 7.059 0 40 JKAB Clc1nc(/C=C/c2ccc(Br)cc2)cc(/C=C/c2ccc(Br)cc2)n1 16400223 YNSLYMFTGMMNFU-YDWXAUTNSA-N 476.599 6.996 0 40 JKAB S=C(/C(=C/N1CCOCC1)c1ccccc1)N(c1ccccc1)c1ccc2ccccc2c1 16450703 UCYIOQVYUJKKPC-XAYXJRQQSA-N 450.607 6.679 0 40 JKAB CCOc1cc(CNC[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl 16688539 ZXDYMEDKTQMGSM-GFCCVEGCSA-N 463.199 5.204 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(OCc3ccccc3)c2)N1Cc1ccco1 16749913 SUYISUZYJUIDTM-AREMUKBSSA-N 463.489 5.710 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCC)cc1OC 16752381 QPDGYBBOGZXHNQ-RUZDIDTESA-N 463.574 6.106 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Cl)cc4C(F)(F)F)nccn3n2)cc1 17051606 YOUAXEUZULZVGF-UHFFFAOYSA-N 476.911 6.108 0 40 JKAB Cc1ccc(C)c(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)c3ccccc23)c1 17122458 ODULARVKZJMUHN-UHFFFAOYSA-N 486.641 6.140 0 40 JKAB O=C(N[C@H]1c2ccccc2CSc2ccccc21)N[C@@H]1c2ccccc2CSc2ccccc21 17185687 JCNLVFDVRCTBMB-HNRBIFIRSA-N 480.658 7.076 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2)C1 17244696 IZOVOPMUYYEMRI-KDURUIRLSA-N 488.613 5.149 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)Cc2ccc(F)cc2)cc1 20012387 SBLUGNWUTCPZFX-UHFFFAOYSA-N 498.473 5.122 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc(C)cc3)cc2)cc1 20044858 IOILQUUUNXTHMJ-GOSISDBHSA-N 454.617 5.033 0 40 JKAB Cc1ccc([C@@H](c2nnnn2C2CCCCC2)N(Cc2cccnc2)Cc2ccccc2Cl)cc1 20098695 VCLHPUKCCWLANO-MHZLTWQESA-N 487.051 6.327 0 40 JKAB CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 20168159 XEFTURXBGVCKDL-XTCWOQMQSA-N 463.555 5.430 0 40 JKAB CCCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)Nc3nc4ccccc4n32)cc1OCC 20672333 JEMOQEQUPKMFFU-RUZDIDTESA-N 463.578 5.854 0 40 JKAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)Nc3nc(CN4CCC(C)CC4)cs3)c12 22292431 PEYKIUOXJMTYKR-UHFFFAOYSA-N 465.554 5.278 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(F)cc4)cc3n2)cc1 22569227 LYYSXBSLBWDBKN-UHFFFAOYSA-N 461.566 5.337 0 40 JKAB CC(C)c1cc(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)c2cnn(C(C)C)c2n1 22573221 RSMUMPUJSHQQEN-QGZVFWFLSA-N 463.607 5.571 0 40 JKAB CCCCOc1ccc(/C=C(/CC(=O)N[C@H](C)CCCC(C)C)c2nc3ccccc3s2)cc1 23955501 PMGAKGRENJXBHA-BQMBHYSLSA-N 478.702 7.737 0 40 JKAB COc1ccc(CN(C)C(=O)c2ccccc2C(=O)c2ccc(Br)cc2)cc1F 24774640 HFVJVJPKXODFRY-UHFFFAOYSA-N 456.311 5.100 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccccc32)cc1 25394644 BTILIHDSMQBMQD-UHFFFAOYSA-N 471.504 6.174 0 40 JKAB COc1ccc([C@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCCCCC2)cc1 27662248 BSKRCBFVZUWTOJ-QFIPXVFZSA-N 485.422 5.859 0 40 JKAB CCc1ccc2oc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCCCC3)cc(=O)c2c1 28402805 LVLVNKOHAQZEAL-XMMPIXPASA-N 460.618 5.610 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1nc(-c2ccco2)no1 29738976 FUADVSVIAONLTF-ZDUSSCGKSA-N 453.911 5.736 0 40 JKAB Cc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c2ccccc2)cc1 30864005 BQSGOXKPRNDJLW-AREMUKBSSA-N 497.060 5.096 0 40 JKAB CC(C)c1ccc(-c2nc(CSCC(=O)Nc3ccc(C(=O)N(C)C)cc3)cs2)cc1 31414355 GKDHEOHRHZTNFG-UHFFFAOYSA-N 453.633 5.507 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)N1CCC([C@H](O)c2ccccc2)CC1 32803175 LPLRKWLZFWHWDW-DBQZHCBRSA-N 464.009 5.187 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)cc3)C(O)=NC2=S)cc1 33709416 UDYVQGPFOLYWCJ-LFVJCYFKSA-N 456.567 5.808 0 40 JKAB O=C1N=C(O)/C(=C\c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc23)C(=O)N1Cc1ccco1 33746648 OZYYMZTWVHDCCD-OEAKJJBVSA-N 497.463 5.422 0 40 JKAB O=c1/c(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)sc2nc3ccccc3n12 33790016 XGUAHZOFNPZBEM-NDENLUEZSA-N 453.350 5.343 0 40 JKAB COc1ccc(NC2=NC(=O)/C(=C\c3ccccc3OCc3ccccc3Cl)S2)c(OC)c1 35042613 VGUGGWBCTCDKQR-YDZHTSKRSA-N 480.973 6.019 0 40 JKAB O=C(c1cccc(Br)c1)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 38204896 WQJJXJVLMANAEC-YYRZZOBCSA-N 451.320 6.072 0 40 JKAB CCN1C(=O)/C(=C/c2cn(CCOc3ccc(C)cc3)c3ccc(Br)cc23)N(C)C1=S 39556616 GQPPAZNUDJTFQR-XKZIYDEJSA-N 498.446 5.211 0 40 JKAB Clc1ccc(-n2c(-c3ccc(Br)cc3)cnc2SCc2ccccc2)cc1 44087659 IWQIKVRNLHCWBE-UHFFFAOYSA-N 455.808 7.248 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](NCc1ccc(-c2csc(C)n2)s1)c1ccccc1 57296892 KKTZQARILTTWSD-DEOSSOPVSA-N 463.628 5.967 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O 57472548 WFIBEWPCVPJBRK-UHFFFAOYSA-N 450.391 5.480 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1ccc(Br)cc1 65002682 LVLYSEZFGAANIH-UHFFFAOYSA-N 497.414 5.881 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccc(OCC)cc2)cc1 71328077 RJRPROXVTPAPQC-UHFFFAOYSA-N 493.673 6.498 0 40 JKAB Cc1cccc([C@@H]2CC(c3ccccc3NS(=O)(=O)c3ccccc3)=NN2C(=O)c2ccccc2)c1 89669351 DWTVDAXWSGKKLI-NDEPHWFRSA-N 495.604 5.787 0 40 JKAB COC(=O)C[C@@H](c1ccc(C(C)C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96116166 GDGIOGZCVXGDEB-QFIPXVFZSA-N 458.510 5.690 0 40 JKAB biogenic Cc1cc(OCC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(Br)c2)cc(C)c1Cl 96184198 ZTNVEEPUKCVVJW-UHFFFAOYSA-N 490.829 6.220 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@H]1c1ccccc1Cl 102926975 LZJMULGTACTGFT-IIMAJNMQSA-N 499.054 8.208 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)C2=O)cc1 106782580 NLORJWUJKJYGQY-USHMODERSA-N 495.600 6.843 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2cccc(OC)c2)cc1OCc1ccccc1 107665634 LFZHTYIPGWYYMN-UHFFFAOYSA-N 456.336 5.688 0 40 JKAB CC/C(=C/C=C/[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@H]([C@H](C)C(=O)O)CC[C@@H]1C 107880680 HSZFOQSMGNAIJM-KYCFOEAKSA-N 465.634 6.213 0 40 JKAB Cc1nn(-c2ccccc2)c(O)c1C(c1ccccc1OC(C)C)c1c(C)nn(-c2ccccc2)c1O 108423216 OFUGUNSIQAXUBK-UHFFFAOYSA-N 494.595 6.053 0 40 JKAB Brc1ccc2c(-c3ccccc3)c3cc(Br)ccc3c(-c3ccccc3)c2c1 114659113 VPRYGSKSLDELAY-UHFFFAOYSA-N 488.222 8.852 0 40 JKAB in-vitro Cc1cccc(N2C(=O)c3ccc(C(=O)N4[C@@H](C(=O)c5ccccc5)[C@H]4c4ccccc4)cc3C2=O)c1 138658360 DQQUGMCUARJVBK-OMKZWDOSSA-N 486.527 5.244 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(C)[C@@H](O)C[C@H]1C 169748420 BEGONBGYCMTFIR-WYORZGFCSA-N 458.727 5.966 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 222607527 ZVTOKKHOECULMR-OAQYLSRUSA-N 451.007 5.044 0 40 JKAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)c1ccc2c(c1)CCCC2 223070842 QKZLLKVVFDPLKI-VWLOTQADSA-N 484.662 5.020 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 223144663 LMQARDVJQWKBIR-INIZCTEOSA-N 453.435 5.419 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 223279893 YLXAJTFOIUVGLZ-MUUNZHRXSA-N 472.629 5.040 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 223290788 IETGMIJQZBKMQJ-CUBQBAPOSA-N 472.629 5.237 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccccc1 223401176 KCMJTDAFKRBABQ-DNQXCXABSA-N 480.420 6.821 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223412296 YUMKRLUHBVHTEM-DHIUTWEWSA-N 475.643 5.127 0 40 JKAB CC[C@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223482483 QAOOOQXKSVOQRC-HRAATJIYSA-N 471.450 5.341 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 223483439 LPLQAXRICFGQLL-YWEHKCAJSA-N 456.630 5.401 0 40 JKAB O=C(NCc1ccncc1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223496748 ZXGBNBIIDWJEIK-LJAQVGFWSA-N 481.571 5.240 0 40 JKAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223501878 WAOLHIXZBLEMJN-MHZLTWQESA-N 481.011 6.098 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 223570481 JJRBGQUZWOMGMW-QFIPXVFZSA-N 479.448 5.875 0 40 JKAB O=C(NCCOc1ccc2ccccc2c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 223620834 RLHTXEZLNJTMKS-UHFFFAOYSA-N 480.973 5.103 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(Cl)cc1 223659127 VHPAFTHGKQGYAL-QHCPKHFHSA-N 475.029 5.230 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223851751 NNKPKJILPXGISU-HXUWFJFHSA-N 469.069 6.046 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1 223853025 JVHOVSIRZXTSDM-RPWUZVMVSA-N 459.596 6.017 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Br)cc2)cc1 223868896 GUYHDQIBLATLOL-XZOQPEGZSA-N 491.414 5.518 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Cl 223945602 NIKIQQGODHHGNS-NRFANRHFSA-N 481.420 5.105 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 223966163 PINBOEQIJMMYJP-GOSISDBHSA-N 499.438 6.002 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)cn1 224003505 MLMUDYCDJUKWOX-IBGZPJMESA-N 457.087 6.302 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)(C)C 224029678 RBHHQQBPEJCNQG-XMMPIXPASA-N 468.638 5.095 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 224051949 KIHBVEVFWTUWAC-MUUNZHRXSA-N 472.629 5.320 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224078759 JGIDWGLWWCPUNU-LJQANCHMSA-N 459.055 5.092 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224184383 OBOQHVBCAHYFPA-MUUNZHRXSA-N 486.656 5.744 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(CC)cc1 224232937 WDANLCHROLHSFF-MHZLTWQESA-N 493.047 5.448 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(C)cc1 224245418 DWESEJDUNXPCJW-SANMLTNESA-N 495.088 5.907 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 224377794 ZGUPQENNLKQFSN-IZZNHLLZSA-N 482.609 5.871 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccc(C)cc1 224468651 NYLALXHGLVVZJW-UHFFFAOYSA-N 467.565 6.804 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C1CC1 224488351 SPPGEKVTHCZKDB-FCHUYYIVSA-N 467.436 5.774 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 224596699 OLAPJVDLRRFQPI-DHIUTWEWSA-N 481.408 6.062 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 224808733 NLXMICJKYSYARU-OAQYLSRUSA-N 453.385 5.255 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Br)cc1 224815205 XLSJNIRZACIENY-INIZCTEOSA-N 497.886 5.279 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c(Cl)c1 224997291 MNRBTBIGQDFYBE-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCSCc1ccc(Cl)cc1Cl 225049589 KTOAWZPZUZZXIB-HMAPJEAMSA-N 489.424 5.715 0 40 JKAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COc2ccccc2)cc1 225087586 ITURUHRZRYXDAV-SXOMAYOGSA-N 497.624 5.098 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)Nc1ccc2c(c1)oc1ccccc12 225152209 YVKMIVLZEKSYPX-KQWNVCNZSA-N 452.535 6.366 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 225314475 LLKAPYAPNFDZBG-ROUUACIJSA-N 481.489 5.867 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1cccc2ccccc12 225545562 GQUFFBZLGARADY-GDLZYMKVSA-N 464.609 5.467 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1 225563701 YKGGTPSIYCIRDS-RTWAWAEBSA-N 457.024 5.106 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1)c1ccccc1 225579587 DWAHUYMQTBUBAU-IBGZPJMESA-N 494.010 5.821 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1nnc(-c2ccccc2)s1)S(=O)(=O)c1ccccc1 225670150 CFJCFYJRASUPJZ-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB O=C(c1snnc1-c1ccc(Br)cc1)N(Cc1ccccc1)Cc1ccccc1 225784986 FZJYAPIAGYLRJN-UHFFFAOYSA-N 464.388 5.810 0 40 JKAB Cc1cccc(N2CCN(C(=O)CCc3nc(-c4ccc(-c5ccccc5)cc4)no3)CC2)c1C 225833773 ICLDMKNBQSIRQO-UHFFFAOYSA-N 466.585 5.302 0 40 JKAB O=C([C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1)N1CCc2cc(Br)ccc21 225909749 LFJNXNZBZIJQEE-OAHLLOKOSA-N 468.222 5.557 0 40 JKAB CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 245377360 JZFSMVXQUWRSIW-GNSVDKAYSA-N 456.711 7.234 0 40 JKAB biogenic,in-vitro O=C(Oc1ccccc1-c1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 250544181 XNQWVCDQOCFKAM-WWZBJSIVSA-N 461.517 5.130 0 40 JKAB Cc1cccc(Oc2nccnc2C2CCN(C(=O)c3ccccc3Cn3ccnc3C)CC2)c1 257211828 CAPVDDJYYHZKGB-UHFFFAOYSA-N 467.573 5.150 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2ccc(C(=O)Nc3cnn(CCN(C)C)c3)cc2[C@@H]2O[C@H](C)CC[C@H]21 257303190 SGDXOEDDDDSDSJ-DXKNKCEHSA-N 480.653 5.451 0 40 JKAB C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408559767 WKCPKQWZEPQUQZ-VIFPVBQESA-N 456.178 5.093 0 40 JKAB C[C@@H](NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Cl)ccc21)c1ccccc1 408576228 FWZUNJGKGQXUNQ-OAHLLOKOSA-N 495.366 5.148 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3cc(Cl)cc(Cl)c3)c2)o1 408600032 ROGBVHDIUIYVRB-UHFFFAOYSA-N 452.677 5.515 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(C)c(C(=O)N4CCCC4)c3)ccc21 408602836 JJCBESANHZXMQC-UHFFFAOYSA-N 461.587 5.160 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)CCCC(=O)Nc1cccc(C(F)(F)F)c1 408665330 LIOBLOBJODNEGC-UHFFFAOYSA-N 464.484 5.121 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)c1 408680334 RFYHTQZHPLLCES-GOSISDBHSA-N 472.994 5.472 0 40 JKAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408705933 QOSJTYMNBKQHQD-HSZRJFAPSA-N 488.993 5.254 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1-c1ccc2ccccc2c1 408726778 UOGCJMBKQBYCSB-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)cc1 408748622 BDZZJVVGPQLZRF-UHFFFAOYSA-N 459.552 5.136 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)S2)cc1 408786197 GSNYEHITQYERPE-BIWBSIMWSA-N 460.599 5.745 0 40 JKAB CCCc1sc(NC(=O)c2cccc(Br)c2)nc1-c1ccc(Cl)c(Cl)c1 408834951 XNKYLRQQCVPQQE-UHFFFAOYSA-N 470.219 7.084 0 40 JKAB O=C(CSCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408926808 RAVQFVHNNLAGNT-UHFFFAOYSA-N 491.432 5.122 0 40 JKAB CC(C)N(C(=S)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)C(C)C 408980638 RVNZKTQOUDYJNE-UHFFFAOYSA-N 452.674 6.902 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCc1cccc(F)c1 408994413 ZMRNGIMUPPKHOD-UHFFFAOYSA-N 450.535 6.060 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409056155 FJQMZLQQEMMKKN-HSZRJFAPSA-N 479.650 5.081 0 40 JKAB COc1cc(/C=C2\Sc3ccccc3NC2=O)cc(Br)c1OCc1ccccc1F 409105788 OQXMSEUNHKKNMZ-MTJSOVHGSA-N 486.362 6.261 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 409137215 UTWLHWUEXPTPDW-UHFFFAOYSA-N 470.594 5.804 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21)N1CCCCCC1 409137448 VFZXWDJCYHRUEF-BWAHOGKJSA-N 487.625 5.323 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)N4CCCCC4)c4ccccc34)C2=O)cc1 409140166 FJSCRKPECRKKDJ-HAHDFKILSA-N 459.571 5.203 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2c(C)cccc2C)C1=O 409174853 PJFCFCBPFHMLMO-HAHDFKILSA-N 474.582 5.920 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 409180455 SZYHGIUJENXIKM-MRXNPFEDSA-N 494.560 5.934 0 40 JKAB CCC(=O)Nc1cc(OC)c(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1Cl 409181007 XWGULDZRIIXTRB-DEOSSOPVSA-N 486.351 6.132 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1CCc1ccccc1 409212334 OYLAZGNQFFMZQT-CEUNXORHSA-N 488.612 7.122 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 409242382 RNSXIPREBBOMKV-DEDYPNTBSA-N 483.446 5.059 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C1=O 409246542 CPAXUIUVSFKZQS-MFKUBSTISA-N 499.567 5.812 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 409327647 VNPYFJAOHVFWGB-UHFFFAOYSA-N 461.008 5.204 0 40 JKAB CC(C)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1 409351546 VCNFQYBKYMWLNT-WOJGMQOQSA-N 459.365 5.248 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 409360135 LKFJPDABDUGQLL-UHFFFAOYSA-N 454.665 5.894 0 40 JKAB CC(C)c1nc(COc2ccc(Cc3ccccc3)cc2)c(C(=O)O)cc1-c1ccccc1F 585265194 ILWQDMAERPDEMS-UHFFFAOYSA-N 455.529 6.879 0 40 JKAB CCc1cc(C(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)cs1 643562245 OBZZNINIYIKUCU-UHFFFAOYSA-N 468.663 5.187 0 40 JKAB CC(C)CC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CC2)c2ccccc2C1 643572029 UZFYOOIZOTZWMI-UHFFFAOYSA-N 496.095 5.754 0 40 JKAB CCN(CC)CCOc1ccc([C@@H]2OC[C@@H](c3ccc(Cl)cc3Cl)C[C@H]2C(C)C)cc1 643588086 VBUOZMYYFHUNLO-RJWMVNQGSA-N 464.477 7.231 0 40 JKAB O=C(C1CCCCC1)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1 2037884768 ZJHIGFJMSMPYLL-UHFFFAOYSA-N 484.482 5.676 0 40 JKAB CCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(SCC(=O)Nc3ccc(OC)cc3)nc2s1 641116 ADMBSPGHWIEUMY-UHFFFAOYSA-N 486.018 5.402 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Oc3ccc(NC(=O)C(F)(F)F)cc3)cc2)cc1)C(F)(F)F 844878 DXZUYLXVMRUHIJ-UHFFFAOYSA-N 484.352 6.273 0 40 JKAB O=C(CSc1nnc(COc2ccc(F)cc2)o1)N1c2ccccc2Sc2ccc(Cl)cc21 875976 ROLNCPXPKPKTKU-UHFFFAOYSA-N 499.976 6.363 0 40 JKAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1C 879042 UETMZOQYAAUSAR-FQEVSTJZSA-N 499.636 5.512 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1 919938 TYLMJJWGANVUAT-UHFFFAOYSA-N 493.507 5.309 0 40 JKAB COc1cc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)c(Br)c(OC)c1OC 1440223 FGJAJGWBYJFGHL-UHFFFAOYSA-N 499.361 5.288 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 1954029 KJPZCYIYZCYHCD-UHFFFAOYSA-N 491.897 5.522 0 40 JKAB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)c2c1 2164423 FGWFOKLHSRZRGZ-HMAPJEAMSA-N 453.947 6.532 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2-c2ccc(C)cc2)cc1 2237602 AHFUPBIMXQHFSV-UHFFFAOYSA-N 493.032 6.156 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(C)cc2)cc1OC 2343620 MCMSRWJSLYDVTI-RUZDIDTESA-N 473.500 5.046 0 40 JKAB CCOC(=O)c1ccc(N[C@H](c2ccc(Cl)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 2344690 XARDXHVUANECIC-RUZDIDTESA-N 475.976 5.516 0 40 JKAB COc1ccc(-n2c(SCCC(C)C)nc3ccc(I)cc3c2=O)cc1 2366517 MFFCCWYCOFWEKY-UHFFFAOYSA-N 480.371 5.137 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccccc2)cc1 2451822 FZVIZTDNEYXQGG-UHFFFAOYSA-N 480.593 6.217 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(C)n1C[C@H]1CCCO1 2658607 NVRPGNHSVQYPEY-HXUWFJFHSA-N 462.575 5.100 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc(Br)cc1 2684707 RWQBBJCEIGIWKD-UHFFFAOYSA-N 462.372 5.943 0 40 JKAB COc1cccc(Cn2cc3c(-c4ccc(C)c(C)c4)nnc-3c3cc(OC)c(OC)cc32)c1 2691955 PDZUCCCGXLXZFM-UHFFFAOYSA-N 453.542 5.894 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3n2)cc1 2728770 FJVLVWOBJGGWIH-UHFFFAOYSA-N 474.433 6.019 0 40 JKAB Cc1ccc(-c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)c3ccccc3n2)c(C)c1 2737134 CSWDPYDFARUDSY-UHFFFAOYSA-N 456.589 7.361 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc(Br)c2)sc2c1CCCCCCCCCC2 2766333 MNUWACXASZLPLJ-UHFFFAOYSA-N 492.479 7.159 0 40 JKAB O=C(Nc1nccc(-c2ccc(OC(F)F)cc2)n1)c1ccc(COc2ccc3c(c2)CCC3)o1 2791507 MJAUBENLEFGFPO-UHFFFAOYSA-N 477.467 5.658 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCc2ccc(Cl)cc2)cc1Cl 3258774 QYBHNNBYADKJLR-UNOMPAQXSA-N 459.354 6.272 0 40 JKAB O=C(c1sc2cc(Cl)ccc2c1Cl)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1 3281329 QYJRIQORRZLRBG-UHFFFAOYSA-N 495.475 7.520 0 40 JKAB CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3283041 MEBFSQSLQSLVFE-UHFFFAOYSA-N 490.585 5.288 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1 3311273 HMACRUUFXJDOGS-UHFFFAOYSA-N 486.593 5.363 0 40 JKAB COc1ccc(CNC(=O)/C=C/c2csc(N(C(C)=O)c3cccc(C(F)(F)F)c3)n2)cc1 3383306 LBGAPFRWXPHLOV-DHZHZOJOSA-N 475.492 5.185 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3c(C)cc(C)cc3C)sc2c1 3667050 OUANHMLJEIDHSI-UHFFFAOYSA-N 491.638 6.213 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1 4121918 PGHIUJNAWDEPIB-UHFFFAOYSA-N 498.048 5.795 0 40 JKAB CCc1nc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2c3c(sc2n1)CCCC3 6860864 TYEBPBXIZGFPMN-UHFFFAOYSA-N 484.647 6.126 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4cc(C)ccc4C)c(N)c23)cc1 8441151 HPFQPULFTBIYQB-UHFFFAOYSA-N 479.605 7.090 0 40 JKAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3ccc(OC)c(Cl)c3)c2c1 8594127 PFAFTVZNQROMNK-UHFFFAOYSA-N 491.975 5.231 0 40 JKAB aggregator COc1ccc(C2=C(Sc3ccc(Br)cc3)c3ccc(OC)cc3S2=O)cc1 8666401 YCEAPYIKYVSHBX-UHFFFAOYSA-N 473.413 6.206 0 40 JKAB COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1 8673729 CTEYJPBRSJMGJU-UHFFFAOYSA-N 468.575 6.176 0 40 JKAB COc1cccc(C(=O)c2sc(Nc3ccccc3Cl)c(S(=O)(=O)c3ccccc3)c2N)c1 8756871 TYTPFZVDZJBOIA-UHFFFAOYSA-N 499.013 5.800 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccc(Br)cc2)o1 8758757 RFNKDBNZZVGGIR-UHFFFAOYSA-N 460.397 5.419 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 8832105 YVHNWTMPXLTARU-FARCUNLSSA-N 450.292 5.313 0 40 JKAB O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(OCc2ccccc2)cc1 8832914 FJJYQBZPYBFWIQ-UHFFFAOYSA-N 480.014 6.169 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2)cc1 8835562 WIMPSKOOJRDFFZ-UHFFFAOYSA-N 489.597 5.134 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(Cl)c4)o2)N3)C1 8919583 LRJMSUYGPLVQBV-NYHFZMIOSA-N 455.023 7.632 0 40 JKAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c(OC)c1 8923608 MSBGGIXJUQAXCM-RUZDIDTESA-N 486.351 5.018 0 40 JKAB COc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OCC(=O)Nc2ccccc2C(F)(F)F)cc1 8977932 HIUAHAVEEKEBSP-UHFFFAOYSA-N 497.469 6.122 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)cc1OCC 9062156 XLFWFEFPKULSDW-UHFFFAOYSA-N 488.569 5.507 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1 9096254 WGBUTMBHQZANPT-UHFFFAOYSA-N 498.007 6.845 0 40 JKAB Cc1cccc(CSc2nc(-c3ccc(Cl)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116372 CTNHULYBMFVBBX-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c2ccccc2S1 9166606 NLICJRIFZYGDMF-SFHVURJKSA-N 476.627 5.596 0 40 JKAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(c1ccccc1)C1CCCCC1 9171907 CBJWDVBTVYLQEU-UHFFFAOYSA-N 471.026 5.506 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCC[C@@H]3c3nc4ccccc4s3)cc2)cc1 9218735 LNWLJJPUPAVIIS-HSZRJFAPSA-N 486.597 5.333 0 40 JKAB Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 9282046 UYUVPHLLTZRHTJ-CCEZHUSRSA-N 456.343 6.108 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)c4cccs4)nn32)cc1 9346304 HPFPLCIUCCYQGK-RBUKOAKNSA-N 465.966 5.400 0 40 JKAB COc1ccccc1C(=O)N(Cc1ccccc1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1 9367115 GOAUUPYNBMDMEW-UHFFFAOYSA-N 459.615 5.862 0 40 JKAB CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)n1Cc1ccccc1)N(C)C 9375651 XPSZYWZSXOZIBU-QFQXNSOFSA-N 499.684 6.125 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)c1ccc(Cl)cc1Cl)CC2 9391260 JAIIXCDZNVUWQU-JOCHJYFZSA-N 490.358 5.968 0 40 JKAB Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)NC3CCCCC3)c3ccccc32)c1 9391918 MUAMYYBFVYJPJL-UHFFFAOYSA-N 463.647 5.229 0 40 JKAB CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC 9409009 YZQUVEBCYWPTJQ-AREMUKBSSA-N 473.529 5.308 0 40 JKAB CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC 9409010 YZQUVEBCYWPTJQ-SANMLTNESA-N 473.529 5.308 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N3CCC[C@H]4CCCC[C@H]43)n2C2CCCCC2)c1 9469354 HCZYAGZOPFYOGG-HYBUGGRVSA-N 497.709 5.677 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 9491364 KFMFWPXMIGBQCE-UHFFFAOYSA-N 473.602 5.366 0 40 JKAB COC(=O)/C(=C(\Nc1ccc(Oc2ccccc2)cc1)SCc1ccccc1)C(F)(F)F 9542904 MNLVVGFHLHNFLE-DQRAZIAOSA-N 459.489 6.771 0 40 JKAB Cc1ccc(-c2onc3ccc(C(=O)NCC4CCN(Cc5ccc(F)cc5)CC4)cc23)cc1 9581540 OPYUPZHJKNLYND-UHFFFAOYSA-N 457.549 5.584 0 40 JKAB Cc1cc(O)c([C@@H](c2ccc(N(C)C)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=O)o1 9595374 HQIDMHUMELDAAM-DEOSSOPVSA-N 463.618 6.201 0 40 JKAB CC[C@@]1(C)N=C(SCC(=O)Nc2ccc(OC)cc2)C(c2ccc(Br)cc2)=N1 9599287 VMLYSDMITJMSKJ-OAQYLSRUSA-N 460.397 5.157 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)N(CC)c1nc(-c2ccc(Br)cc2)cs1 9606911 PJXNFBKBXMNTTP-UHFFFAOYSA-N 474.380 5.808 0 40 JKAB Cc1cc(C)c(Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc32)CCCC4)c(C)c1 9615716 GHSWCDNBVNPVDA-UHFFFAOYSA-N 465.018 5.720 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2oc3ccccc3c2CSC)c1 9635321 OBWJDNMPZLFKIQ-UHFFFAOYSA-N 482.583 5.358 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCc3nnc(-c4ccccc4)o3)[C@@H]2c2cccs2)cc1 9670291 WQMSVEVLTHQBGU-GBXCKJPGSA-N 473.554 5.334 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)c(C)c1 9834639 IVULNSOHEUUAQH-UHFFFAOYSA-N 473.554 5.440 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)o1 9874027 YBOYFIYGONFYBW-HNNXBMFYSA-N 485.537 5.511 0 40 JKAB COc1cc(C(=O)OCc2cc(Cl)cc3c2O[C@@H](c2ccccc2)OC3)cc(OC)c1OC 9883276 AYHBDLKGNVOUIL-VWLOTQADSA-N 470.905 5.331 0 40 JKAB Cc1ccc(Nc2nc(NCC(=O)Nc3ccc(C)cc3C)nc(Nc3ccc(C)cc3)n2)cc1 9908048 MZXYIIVCHMXEMC-UHFFFAOYSA-N 467.577 5.643 0 40 JKAB CSc1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10333602 VQCRHDFFNZQFSC-UHFFFAOYSA-N 495.453 5.934 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10370146 VYYPRKMHKUEWEX-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB CCOC(=O)c1c(NC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)sc2c1CCC2 12062587 CHMGTXRVGPDLBL-UHFFFAOYSA-N 488.034 5.710 0 40 JKAB CC(C)[C@H](CNC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl)Nc1ccccc1 12558658 WFJFXBRZUUFYDG-QHCPKHFHSA-N 490.000 5.146 0 40 JKAB CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 12590664 DQTKTKLTBVQRAU-UHFFFAOYSA-N 490.654 5.503 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c3ccccc3n2)cc1 12679645 SHELQYBJVFJMAN-UHFFFAOYSA-N 465.553 5.401 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1sc(-c2ccc(F)cc2)nc1C 12999705 OHNWUQCNYFGHJY-UHFFFAOYSA-N 476.371 5.039 0 40 JKAB O=C1CCCC[C@@H]1Sc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1 13038236 UIMRZSCAGWEOAR-SFHVURJKSA-N 451.901 6.210 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(=S)n(CN(C)Cc4ccccc4)nc23)cc1 13070694 LJXSSDBPTHNSNP-HXUWFJFHSA-N 483.641 5.772 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccccc2)CCC3)c1C 13150004 XDIREMUFLJJURE-PTGBLXJZSA-N 476.576 6.524 0 40 JKAB Cc1cc2cc(CN(C3CCCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C 13498848 BJWBAXZYXVUCNV-HSZRJFAPSA-N 450.631 5.028 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500268 IIHWFYYTBHQGRF-QHCPKHFHSA-N 478.666 5.347 0 40 JKAB COc1ccc(CCNCc2cc3c(-c4ccc(C)cc4)nn(-c4ccccc4)c3[nH]c2=O)cc1OC 13564697 SWSNDCNJYMPWDN-UHFFFAOYSA-N 494.595 5.039 0 40 JKAB O=C(c1ncoc1-c1cccs1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13565402 KOFJZOFHVNDAQF-UHFFFAOYSA-N 465.525 5.229 0 40 JKAB CN(CC(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CCCCC2)cs1)C1CCCCC1 13565802 UVNNNSQKJWVLCC-UHFFFAOYSA-N 480.678 5.483 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 13811319 JYAROVVCNYINGP-FTJBHMTQSA-N 498.677 6.899 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3n2)c1 13958675 XHYRCMKYTLCJJA-DHZHZOJOSA-N 463.581 5.382 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cc(Cl)ccc1OC 14084708 JVZMNHZUZMTMRR-UHFFFAOYSA-N 471.797 5.665 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](Sc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)c2ccccc2)c1 14240956 RHRRDQSAZAYEHY-WZONZLPQSA-N 477.561 6.438 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccc(C)cc4o3)c2)cc1 14270271 HGIYXZOGDKYIOO-WUXMJOGZSA-N 459.527 5.044 0 40 JKAB Cc1ccccc1-n1c(CNc2ccc(Cl)cc2)nn(CC(=O)c2ccc(Cl)cc2)c1=S 16769305 DSALKLOKGRRFCB-UHFFFAOYSA-N 483.424 6.514 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(-c3ccc(C)cc3)csc2c1=O 16846184 BLRXSLZENINQNY-UHFFFAOYSA-N 463.628 5.801 0 40 JKAB CCc1cccc(CC)c1-n1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nnc1-c1cccnc1 17540484 OCFMACQAIRCBEB-XMMPIXPASA-N 471.630 5.376 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1cc(-c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)nc2ccccc12 18244000 WPTLQGWVCZKLSV-VXKWHMMOSA-N 496.563 5.129 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20044348 IDDNYKSCWNMEOJ-QHCPKHFHSA-N 491.440 5.765 0 40 JKAB O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1cccc2c(Br)cccc12 20139075 UCCBSLBWCZQXIH-UHFFFAOYSA-N 456.723 6.260 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(C)c2)cc1Cl 20153049 BMZLORDHXAVLFD-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB CCOc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCOCC2)cc1 20193401 MKLSLPHQKNVVSP-DEOSSOPVSA-N 450.604 5.438 0 40 JKAB Cc1ccc(SCCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20235104 RFDKWKDLLSDMFO-UHFFFAOYSA-N 482.671 5.024 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Cl)c4)ccc3o2)cc1OC 20412062 JKHJBDDEAJGCCW-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB C[C@@H](NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)c1ccc(C(C)(C)C)cc1 20487408 RNGDXYUAJAEGJF-QGZVFWFLSA-N 466.578 5.176 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20491416 NVGNBZXDFRHBMX-LJQANCHMSA-N 487.021 5.120 0 40 JKAB O=C1C[C@@H](c2cccc(Cl)c2)Cc2nc3nc(SCc4ccc(Br)cc4)nn3cc21 20796345 LWOPDJDHRPCOTD-HNNXBMFYSA-N 499.821 5.745 0 40 JKAB Cc1ccccc1-n1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(Cl)cc1 22409574 VAXNEQDVFPLDDX-UHFFFAOYSA-N 483.424 6.470 0 40 JKAB CC(C)C[C@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 22428508 GNZZOGHEOQGHNF-DEOSSOPVSA-N 471.022 5.439 0 40 JKAB Fc1cccc(-n2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)c1 22532897 MGLPIMDARGAXNQ-UHFFFAOYSA-N 452.143 7.959 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=O)COc4ccc([C@@H](C)CC)cc4)cc3n2)cc1 22563303 CHXBUGHMLLJBAB-FQEVSTJZSA-N 456.590 6.294 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1 22705327 MJNZGWXPUXBPQN-OAHLLOKOSA-N 469.368 7.333 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(Cn3nc(C)c(Cl)c3C)n2)c(OC)c1 22740254 KPTKJNXJUZUZIO-UHFFFAOYSA-N 482.968 5.224 0 40 JKAB COc1cccc(-c2nn(-c3nc(-c4ccc(Cl)cc4)cs3)c(-c3cccc(OC)c3)c2C)c1 22745931 VPGHSZZXTQMRRI-UHFFFAOYSA-N 488.012 7.309 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1cccc(F)c1 22821269 ALJRQPBJWNSODD-UHFFFAOYSA-N 499.842 5.754 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12)Nc1cccnc1 23264661 FQMXXSBVSHMPIK-MUUNZHRXSA-N 458.521 5.414 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1 25394277 NUVDHDNUPRUTDO-SFHVURJKSA-N 484.691 6.163 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2 25426110 MOCCRKJSZWIPAJ-UHFFFAOYSA-N 462.380 6.352 0 40 JKAB CSc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)N1CCCC1 26114503 QVGCLCUQJMXAIY-UHFFFAOYSA-N 480.655 5.036 0 40 JKAB COc1ccccc1NC(=O)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccc(F)cc4)cn13)CCCC2 27300010 SUDJRSFDZKVNDF-UHFFFAOYSA-N 497.545 6.950 0 40 JKAB CCN(CC)[C@H](CNC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12)c1ccc(C(C)C)cc1 28403062 TZMOHQSSIBUNBP-WJOKGBTCSA-N 495.667 6.847 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 30752172 LPXLQANHIONOOM-QHCPKHFHSA-N 479.042 5.040 0 40 JKAB C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 31476076 LIJZGBVDQCTWLG-UZQZWLGQSA-N 456.711 6.200 0 40 JKAB COc1ccc(OC)c(NC(=O)Nc2c(C)nn(COc3cccc(C(F)(F)F)c3)c2C)c1 32610731 WANRHMKGBCHFDS-UHFFFAOYSA-N 464.444 5.216 0 40 JKAB CCc1ccccc1N1C(=O)N=C(O)/C(=C\c2cc(Cl)c(O[C@@H](C)CC)c(OC)c2)C1=O 33412445 DKCIAHUQWZRFSZ-MPMPPSQCSA-N 456.926 5.595 0 40 JKAB Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CC[C@H](C(C)(C)C)C2 35240715 LYHUTCDRNIAARM-KRWDZBQOSA-N 481.061 7.366 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 35362222 QNNRVJQKDSFFJE-LBPRGKRZSA-N 469.825 6.042 0 40 JKAB Cc1nn(-c2ccc(NC(=O)c3cccc(COc4ccc(Cl)cc4)c3)cc2)c(C)c1Cl 36612162 LMYOXADPQFZHPF-UHFFFAOYSA-N 466.368 6.627 0 40 JKAB O=C(NCCSCc1c(F)cccc1Cl)c1ccc(CN2CCc3ccccc32)cc1 38756912 FFQVMWGZSGFUMW-UHFFFAOYSA-N 454.998 5.705 0 40 JKAB CCCCCCOc1ccccc1[C@H]1C(C(=O)Nc2cc(OC)ccc2OC)=C(C)Nc2ncnn21 39427762 DCWUEKQJJHTYEZ-VWLOTQADSA-N 491.592 5.182 0 40 JKAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)Nc2ccc(N[C@@H](C)c3ccccc3)cc2)C(C)C)c1 40158553 SKGDCNNTDWRLHD-AFMDSPMNSA-N 475.589 5.270 0 40 JKAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)Nc2ccc(N[C@H](C)c3ccccc3)cc2)C(C)C)c1 40158555 SKGDCNNTDWRLHD-NIYFSFCBSA-N 475.589 5.270 0 40 JKAB Cc1ccc2[nH]cc(CCn3ccc4c(cnc5c(-c6ccc(Cl)cc6)cnn54)c3=O)c2c1 40397327 NCOWBZNOZUINHX-UHFFFAOYSA-N 453.933 5.397 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6(CC[C@@H](C)CN6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 44387835 MCQNPWNREVNWDQ-RJDNYFEXSA-N 455.683 5.858 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 44900254 TVXOIJLYHYOXHY-AREMUKBSSA-N 494.657 5.938 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1Br 57317279 QYJJHDYKKQRVDZ-UHFFFAOYSA-N 495.698 5.020 0 40 JKAB CCOC(=O)C1CCN(c2ccc(NCc3cc4cc(C(C)(C)C)ccc4[nH]c3=O)cc2)CC1 57718118 MGYCCDLYYFQDAS-UHFFFAOYSA-N 461.606 5.217 0 40 JKAB C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Nc3cccc(F)c3)[C@@H](C)[C@@H]2[C@H]1O 67898986 YFYZPKJICKCBPV-NGJRIMDPSA-N 495.639 5.092 0 40 JKAB biogenic,in-vitro NC(=O)[C@H]1CCCN1Cc1cccc(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)c1 68767360 XFZQRPNACIDVBT-XMMPIXPASA-N 491.657 5.701 0 40 JKAB Cc1cc(C)n(Cc2cccc(C(=O)Nc3nc(-c4ccccc4)c(-c4nccn4C)s3)c2)n1 71842110 VFTJJIKKJZVZSI-UHFFFAOYSA-N 468.586 5.325 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1Cc1ccccc1 100556590 AUSUEGIFSCMRMD-BDTNDASRSA-N 453.325 5.040 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(CC)cc4)[C@@H]3C2=O)cc1 101087857 ZFEIGZFMWSEKRO-NXCFDTQHSA-N 456.542 5.089 0 40 JKAB CC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)[C@@H]3[C@@H]4C[C@H]5OC(=O)[C@H]3[C@H]5C4)cc2)cc1 102102536 YVYMOWYJDQXWCM-BLFMBIDGSA-N 467.565 5.941 0 40 JKAB COc1ccc(-n2c(C[C@@H]3C(=O)N(Cc4ccccc4)c4ccccc43)nc3ccccc3c2=O)cc1 102252999 NNQQCDHOGWOLEJ-SANMLTNESA-N 487.559 5.267 0 40 JKAB CCCCOc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1 102643698 JQGPYHHVLQIJNJ-XMMPIXPASA-N 486.534 7.220 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@@H]4C)c(Cl)c3N2)cc1 102681107 YOETVQNKBADGSU-WRFANHODSA-N 470.923 5.609 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3nn(-c4ccccc4)c(O)c32)cc1 102711475 ZSJCBQVUEYXRDB-NBGIEHNGSA-N 463.537 6.194 0 40 JKAB COc1cccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)c1OC 102861361 UNFJVHMGSKVOIC-OAQYLSRUSA-N 474.479 6.059 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(Cc3cccc4ccccc34)C2=O)o1 106718310 IUMQHRDORJUGAZ-OYKKKHCWSA-N 469.518 6.343 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1OC 106721330 ZZSJKTLNDKZKSS-RBFBNPFJSA-N 466.386 6.416 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccc(C)cc2C)cc1OCC 108017081 XBKXYIDBCHSYMB-UHFFFAOYSA-N 453.320 5.348 0 40 JKAB COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(F)cc2Cl)C1=O 205656484 VUXXFQKBGSLLEW-FRKPEAEDSA-N 456.720 5.487 0 40 JKAB CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223424755 CIJFKTGOABPSSV-MHZLTWQESA-N 463.021 5.815 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 223464519 QYSLOHMAXIDMMD-NVQXNPDNSA-N 493.047 5.582 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 223483343 CKVIQHMONGLUNR-MHZLTWQESA-N 476.592 5.069 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 223492381 NFKACAUZQDREJN-OAQYLSRUSA-N 499.479 6.088 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C(=O)NCc2ccc(C)cc2)c2ccccc2)cc1 223559190 UVWGTEPKGZCVAU-HKBQPEDESA-N 492.619 5.633 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2)o1 223783460 MZUWDDJMNRVOFO-JWQCQUIFSA-N 485.565 5.314 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 223973622 GXCIBQDMGKZRKK-IBGZPJMESA-N 481.434 5.478 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224289340 KRYKSUGGDCMXGW-MUUNZHRXSA-N 470.657 5.709 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 224346304 QLUVTRRHUWOILY-IZZNHLLZSA-N 473.045 6.574 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 224439556 AAWXLAOTDBAPRA-NRFANRHFSA-N 467.462 5.479 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 224483208 FYSGJGWLXSSVGE-HSZRJFAPSA-N 477.432 5.411 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1cccc(Cl)c1 224492679 PZICKJYWXTZGHI-UHFFFAOYSA-N 499.438 6.242 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 224503502 ZLJSMFJXAPBCGV-JOCHJYFZSA-N 481.420 5.105 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 224556257 JVCCWPCZDZITCC-VWLOTQADSA-N 454.680 5.425 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224663531 JKEGMOMLIRPPLJ-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C(C)(C)C 224704242 PIWJPQWLLCEWIP-GOSISDBHSA-N 489.454 5.067 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224705343 WORSVHWVRUSAKL-CQSZACIVSA-N 486.237 5.240 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224721929 LSESAZGTOHFEOC-HSZRJFAPSA-N 492.019 5.033 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 224737838 HQMPGXZEDNJMDQ-AREMUKBSSA-N 460.643 5.085 0 40 JKAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccc(OC)cc2)cc1 224756272 XWCCUQADWVTESC-FTJBHMTQSA-N 470.598 5.881 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)c(OC)c1 224814150 NVGRSJQSUYXSKY-CLJLJLNGSA-N 470.598 5.375 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224821711 ZTXDGBFLZJMTBL-HHHXNRCGSA-N 474.670 5.560 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)c1 224832711 SZQCQEDGWGZNRK-IZZNHLLZSA-N 486.597 5.075 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)S(C)(=O)=O)cc1 224866112 HLFOQJBNAOACIF-UHFFFAOYSA-N 478.492 5.112 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)ccc1F 224908872 UXIRTWQMPOWRIU-LOSJGSFVSA-N 477.008 6.459 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)cc1Cl 224964744 YGXBLJDZSLJMCP-DNQXCXABSA-N 467.038 6.227 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 225032614 BBVWQSUMOBULLF-XMMPIXPASA-N 456.627 5.315 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 225312798 ZMDJQRCXLXQEGZ-IAGOWNOFSA-N 451.394 5.013 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 225400241 CFKQONYXRCUTCA-AREMUKBSSA-N 463.021 5.439 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225589766 GLLWMPKYQKYLTM-VWLOTQADSA-N 479.020 5.030 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 225739440 UZWSDGZOLZATHD-YADARESESA-N 493.475 6.183 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 225745721 ZPJXXNXZWALROC-AREMUKBSSA-N 463.021 5.295 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 225750652 IUEHMGGBDICHDS-JTSKRJEESA-N 463.043 5.163 0 40 JKAB C[C@@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225934552 ZGFLIXUNAUHRCE-GOSISDBHSA-N 493.080 5.373 0 40 JKAB Nc1nnc(CCc2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)o1 226342507 JAYKOZIYYMNAAO-UHFFFAOYSA-N 477.573 5.739 0 40 JKAB Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3Br)o2)c(Br)c1 227157809 AJYASQRZZNOING-UHFFFAOYSA-N 470.548 5.960 0 40 JKAB O=C(O)c1ccc(-c2ccc(CN3CCC[C@H]3c3ccnc(-c4ccc(Cl)cc4)n3)o2)cc1O 257201948 AJSYQMVPDOKDOD-QFIPXVFZSA-N 475.932 5.798 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@@H](c2cccc(-c3ccccc3F)n2)C1 257229266 FXKAFJDQSVJQBL-HXUWFJFHSA-N 454.505 5.490 0 40 JKAB CC1(C)CCC(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)CC1 257245603 IQGYALYYICRJJN-PUHATCMVSA-N 457.062 5.563 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cc(-c4ccc(C)cc4)n[nH]3)o2)c1 257329767 XLLXXCDGUJYSGM-RUZDIDTESA-N 456.546 5.340 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@H](C)C3)c(Cl)c2)[nH]1 260924082 RQAKSHNMZWXVOT-BSPFGIBGSA-N 480.081 6.031 0 40 JKAB O=C(O)COc1c(Br)cc(Br)cc1CNc1ccc(F)c(Cl)c1 408610012 QEAYTWDMQQNKMA-UHFFFAOYSA-N 467.516 5.080 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Br)ccc1OCc1cccc(F)c1 408613806 VRZFSYODAPWLRK-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)sc2c1CCC2 408619170 MTLQDPZTQAMEEM-UHFFFAOYSA-N 498.626 5.002 0 40 JKAB CC[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3ccc(C)c(C)c3)cc2)C1)C(=O)c1ccccc1 408638610 STNJMXVBHQIPOR-NVQXNPDNSA-N 471.553 5.653 0 40 JKAB Cc1ccc(C)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1 408643436 AYVALQBJYGEZLK-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC=C(C)C[C@H]4C3=O)c2)cc1 408678487 FQQDZSFPSRLXMP-DNQXCXABSA-N 474.557 5.132 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2cccc(C)c2C)cc1 408695723 SJQAOUOHEBULAN-UHFFFAOYSA-N 474.564 6.904 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(F)cc2)n1 408699935 XMEBSGQBQYLDJX-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3s2)c(C)c1 408750762 RJUZBJPRORXKFF-BSWISCRUSA-N 460.624 5.825 0 40 JKAB CCOC(=O)Oc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1OC 408810855 MZTYHAFQTZBGSM-VHMGCPHUSA-N 495.621 6.285 0 40 JKAB Cc1ccc(COc2c(Br)cc(/C=C3\SC(=O)N(C)C3=O)cc2Br)cc1 408817068 KOSSQNTWJGDTJU-SXGWCWSVSA-N 497.208 5.765 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2cc(Br)c(O)c(Br)c2)C1=O 409059355 MPMFWDMBZTUHPK-ZSOIEALJSA-N 485.153 5.167 0 40 JKAB Cc1cc(-c2ccc(/C=C3\SC(=O)N(Cc4ccccc4Cl)C3=O)o2)ccc1Br 409147212 VHRHCIQGDBWJMU-JAIQZWGSSA-N 488.790 6.907 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O)Nc1ccc(Br)cc1 409168446 MMJLPLHXNIMUED-DHDCSXOGSA-N 485.281 5.143 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1c1ccc(Cl)cc1 409169781 ZXXDJHWIDOAATE-DEDYPNTBSA-N 483.749 5.779 0 40 JKAB CC(=O)Nc1ccccc1SCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1 409179521 RVRLMAOGDOKJHQ-UHFFFAOYSA-N 462.394 5.262 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)ccc1OC(C)C 409227075 XGOXSXSDZOJTMU-KEBDBYFISA-N 492.956 5.340 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C1=O 409231885 LNEWSUXMWDIUGD-WOJGMQOQSA-N 450.329 5.614 0 40 JKAB Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 409336660 OXUWODNSJZVXLD-UHFFFAOYSA-N 495.630 5.740 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(Cl)c(C)cc2OCC(=O)O)cc1-c1ccccc1OC 585264465 CRAPARNMWLXWJQ-UHFFFAOYSA-N 492.959 5.708 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc([C@@H]3OC[C@@H](c4ccccc4F)C[C@H]3C(C)C)cc2)cc1 585292147 FICMKLQAVMGDLT-IBFLQGPHSA-N 489.631 7.484 0 40 JKAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CCC2CCCC2)Cc2ccccc21 643581334 LSQFLULGLQDILB-UHFFFAOYSA-N 476.665 5.030 0 40 JKAB COc1ccc([C@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C(C)(C)C)C(C)(C)C)cc1 1857795204 UGRJOEZRWKQFBQ-GTYOFVGBSA-N 461.652 6.541 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccccc2)cc1 679110 OXZXXHFRMJLNQL-UHFFFAOYSA-N 466.566 5.827 0 40 JKAB CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2cccc(Cl)c2)c(C(=O)OC(C)C)c1C 688853 NKFKAHADUIZGSQ-VAWYXSNFSA-N 462.999 5.409 0 40 JKAB O=C(CSc1nnc(COc2cccc3ccccc23)n1C[C@@H]1CCCO1)Nc1cccc(F)c1 904961 IYSQISAPSCGQTR-NRFANRHFSA-N 492.576 5.059 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccccc1Br 925204 AZPPZRJSKSADCB-UHFFFAOYSA-N 493.430 5.411 0 40 JKAB C[C@@H](Sc1nnc(CNc2cccc(Cl)c2)n1C)C(=O)Nc1cccc2ccccc12 976282 QZKKOXXXPQYXLW-OAHLLOKOSA-N 451.983 5.353 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 1222593 QMLBDYOTSJLTBW-UHFFFAOYSA-N 497.016 5.198 0 40 JKAB CC[C@@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)cc1 1270690 YPXRBDNNCPTQJX-OAHLLOKOSA-N 490.614 5.692 0 40 JKAB Cc1ccc(-c2csc(NC(=O)COc3ccc(Br)cc3C(C)(C)C)n2)cc1 1770813 YKKBVZJRFFZTPT-UHFFFAOYSA-N 459.409 6.196 0 40 JKAB COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nnc2sc3ccccc3n12 1803638 FKLNPVUNQNKNCU-UHFFFAOYSA-N 498.586 5.329 0 40 JKAB Cc1ccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)cc1Cl 1953966 YYSQKIFHKBVMEH-UHFFFAOYSA-N 494.378 5.640 0 40 JKAB Cc1ccc2ccccc2c1CSc1nnc(SCc2c(C)ccc3ccccc23)s1 2059456 ZIOBGTUBEHQPHN-UHFFFAOYSA-N 458.677 8.046 0 40 JKAB C[C@@H](CCc1ccccc1)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2CCc2ccccc2)C1=O 2091810 FITVVARDQARDLR-ZRKWFTTGSA-N 491.635 5.459 0 40 JKAB biogenic Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 2125433 LKNVYLSSXUYCFK-UHFFFAOYSA-N 495.959 5.780 0 40 JKAB biogenic COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C)cc4)C(=S)N32)cc1 2146506 YQXOATYYSBYOIQ-UKILVPOCSA-N 453.567 5.133 0 40 JKAB biogenic CCC1(CC)C(=O)[C@](C)(CC(=O)c2ccc(Cl)cc2)C(=O)O[C@H]1c1ccc(Br)cc1 2192703 YDEWWQNSAIRCKG-REWPJTCUSA-N 491.809 6.355 0 40 JKAB Clc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Br)cc2)N2N=CNC2=N3)cc1 2253447 QKRPAHWRLIRECK-DHIUTWEWSA-N 491.776 5.907 0 40 JKAB CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccccc5Cl)o4)c(=O)n3n2)cc1 2259379 USYZPRVQAVICSK-JCMHNJIXSA-N 477.973 5.458 0 40 JKAB COc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5)nnc23)CCCCC4)cc1 2296316 NCXKZMCYZRRLEI-UHFFFAOYSA-N 488.638 5.665 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccccc2)n1 2400730 OMGBURSLSHDDFU-QGZVFWFLSA-N 453.317 5.070 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)(C)C)nnc2-c2cccc(C)c2)cc1 2446281 KPNSICJKNXPFQV-UHFFFAOYSA-N 470.642 6.579 0 40 JKAB CCCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nc2ccccc2c1=O 2622027 VBKKHRQHJBYXKK-UHFFFAOYSA-N 473.554 5.445 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)Nc2ccccc2)cc1Cl 2647182 MNOCVQMRJCLKGP-UYRXBGFRSA-N 484.002 5.526 0 40 JKAB C[C@H](Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 2721876 VUCVXLGNJBDFMR-AWEZNQCLSA-N 490.400 6.383 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)Oc1c(-c2ccco2)oc2ccccc2c1=O 2888668 DYRPKKLLHAZVAM-UHFFFAOYSA-N 459.281 6.124 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)cc4C)cc3N2)cc1OC 3012150 BZPLHFVXDYWKRO-UWJYYQICSA-N 474.483 5.430 0 40 JKAB O=C1N[C@@](c2ccccc2)(C(F)(F)F)N2C(=C1c1nc3ccccc3s1)Sc1ccccc12 3277623 HSDPPEICXZHRAW-HSZRJFAPSA-N 481.524 6.122 0 40 JKAB O=C(Nc1ccccc1F)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 3289138 JMDYSROMNNKYHK-UHFFFAOYSA-N 494.975 6.127 0 40 JKAB O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 3455989 HHDRSHZOYLDADY-UHFFFAOYSA-N 469.968 6.179 0 40 JKAB CCOc1ccc2nc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)c(C)cc2c1 6134237 HYSGBKWYUALHGQ-UHFFFAOYSA-N 493.053 7.517 0 40 JKAB Cc1ccc2cc(CN(C3CCCC3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1C 6410143 HWMJGLPINRJUDM-UHFFFAOYSA-N 466.647 5.576 0 40 JKAB O=C(Nc1ccc(Cc2ccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)cc2)cc1)[C@H]1C[C@H]1c1ccccc1 8427382 HYQQCDKCKRHDNM-UTMDYKGZSA-N 486.615 6.762 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2cccc(C(F)(F)F)c2)n1-c1cccc(C(F)(F)F)c1 8439978 WWYKOZPOYAZODM-VAWYXSNFSA-N 460.377 6.594 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 8591145 ABQMKUYPXNSQCI-UHFFFAOYSA-N 481.346 6.062 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3cccc(Cl)c3n2)cc1 8722016 FLCGMYYLLFCLFL-UHFFFAOYSA-N 450.321 6.557 0 40 JKAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(Cl)cc3)CC2=O)c1 8752457 HPQYPKKXLYQTAR-FQEVSTJZSA-N 459.977 5.988 0 40 JKAB O=S(=O)(c1ccc(F)cc1)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)c1ccc(F)cc1 8754371 PERONUXKBJPJIX-JOCHJYFZSA-N 492.547 5.329 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1F)c1cccc(Cl)c1 8810314 ZDZUJVIWGHQDEW-UHFFFAOYSA-N 494.975 5.799 0 40 JKAB O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(OCc2ccccc2)cc1 8831362 KAILRLWOYBDTKO-UHFFFAOYSA-N 464.896 6.065 0 40 JKAB CCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)cc1 8833209 GSOMJRLYOSOQBR-UHFFFAOYSA-N 486.391 5.086 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1OCC 8845950 LQYFYRLPKJJLNS-VWLOTQADSA-N 470.525 5.121 0 40 JKAB CCCOc1c(Br)cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1OC 8851792 LVHKYBRGLULXOH-UHFFFAOYSA-N 489.435 5.876 0 40 JKAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc5c6c(oc5c5ccccc45)CCCC6)ccc1c23 8870442 JUKSDDYTDPENMC-UHFFFAOYSA-N 496.588 6.399 0 40 JKAB CC[C@@H](C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc(F)cc1)c1ccccc1 8877329 VCCKEZMSKOMMNY-ILBGXUMGSA-N 463.549 5.542 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1 8893043 RDAQSHUELGJFEM-UHFFFAOYSA-N 486.449 6.959 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)c1 8896584 BBJGEBXQXKENOW-MRXNPFEDSA-N 487.691 5.160 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(F)cc4Cl)ccc3Cl)oc2c1 9028736 IPUPIIRLTPHGAO-UHFFFAOYSA-N 474.344 6.376 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccc2Cl)c(C)c1 9045827 HTALDZFWPWHZSR-QHCPKHFHSA-N 478.017 5.488 0 40 JKAB COc1ccc([C@H]2C=C(Nc3cccc(C(F)(F)F)c3)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 9111483 ROMICPOXIBWRDV-JOCHJYFZSA-N 492.419 6.817 0 40 JKAB CSCc1c(C(=O)Nc2nc(-c3ccc(CNC(C)=O)cc3)cs2)oc2ccccc12 9255053 OLLGOZSFFBNXMW-UHFFFAOYSA-N 451.573 5.308 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)Nc1ccc(F)c(Cl)c1 9307139 FQTGJLGENOTJGH-UHFFFAOYSA-N 477.348 5.763 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2-c2ccc(Cl)cc2)c1 9309005 PWBDLXSHXJSITQ-UHFFFAOYSA-N 477.033 6.750 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(Cl)c3)n2)cc1Br 9312350 QEKIHSFWLCGHSI-UHFFFAOYSA-N 458.164 6.140 0 40 JKAB C[C@H](NC(=O)c1cccc(Br)c1)c1nc2ccccc2n1Cc1cccc(Cl)c1 9370181 VRFDENBSJYVNIC-HNNXBMFYSA-N 468.782 5.992 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3cn(C)c4ccccc34)[C@H](c3ccc(C)cc3)C2)cc1 9391773 ONCVALBHAXRCML-SANMLTNESA-N 469.610 5.965 0 40 JKAB Cc1c(CC(=O)NCCCn2ccnc2)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 9421341 UKBZXTHVZPHDBL-UHFFFAOYSA-N 489.959 5.422 0 40 JKAB Cc1ccc(OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@H]4c2ccco2)cc1 9446429 UVPDAKIGMKAPFW-XMMPIXPASA-N 490.523 5.385 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(NC[C@H]3CCCO3)s2)c2ccccc2)c1 9530766 VCIJIZIJQHQAMA-QUCCMNQESA-N 454.621 5.218 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(C)c5)[C@H](C)C4)ncnc32)cc1 9531744 IXWYDMQNVRFVIN-XMMPIXPASA-N 473.624 6.419 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9592607 MTSLGEQZHSDDEP-CCEZHUSRSA-N 467.594 5.854 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1C 9593251 LNCZJNQABXHVHT-UHFFFAOYSA-N 452.308 5.530 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2-c2nc3ccccc3s2)C1 9639567 UUCALVXILRKQRJ-UHFFFAOYSA-N 451.548 5.321 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9711790 SHOZIEZNVRNBKB-UHFFFAOYSA-N 473.982 5.120 0 40 JKAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N(C)Cc4nc5ccccc5s4)o3)cc2C1 9727902 NFARCWOMQYAOOR-ZDUSSCGKSA-N 470.645 5.283 0 40 JKAB Cc1ccc(NC(SCc2ccc(Cl)c(Cl)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9973970 CSXAHUFUCKJLHE-UHFFFAOYSA-N 478.401 5.218 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccccc1 10314731 KEOFXYWWDZSPPQ-HXUWFJFHSA-N 499.592 5.231 0 40 JKAB COc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CCc2ccccc2)cc1F 12371127 VQZVWUNCEAODEM-KRUMMXJUSA-N 472.507 6.858 0 40 JKAB COC(=O)c1ccc(CSCc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)o1 12529479 QJEUXXXRZXBEGJ-JOCHJYFZSA-N 475.360 5.870 0 40 JKAB CC(C)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 12542248 GCKPLLQUNZIZFI-XMMPIXPASA-N 492.037 5.117 0 40 JKAB O=C([C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1)N1CCCCC1 12697903 YBPXNQNYZDOHLT-QHCPKHFHSA-N 458.587 5.432 0 40 JKAB C[C@]12C(=O)N(Cc3ccccc3)CC(=O)N1C[C@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 12871349 GSYWAGSJTWXNKU-PIKZIKFNSA-N 469.972 5.053 0 40 JKAB biogenic CN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)c2cc3sccc3n2Cc2ccccc2)CC1 13083065 GLEXAJJZHURESR-UHFFFAOYSA-N 487.625 5.216 0 40 JKAB Clc1ccc(Oc2cccc([C@@H]3C[C@@H](c4ccc(Br)cc4)Nc4ncnn43)c2)cc1 13097426 RWLWTXPUOCZRGA-VXKWHMMOSA-N 481.781 6.633 0 40 JKAB O=C(Nc1ncc(Cc2ccccc2)s1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13108966 LIGZXAYKFUMGJS-UHFFFAOYSA-N 480.943 5.656 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)c1C 13114361 USLQWQYXVWCBTD-UHFFFAOYSA-N 478.643 5.296 0 40 JKAB O=C(Cc1cccs1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 13150018 BJZRAZSJNTYIGG-CQSZACIVSA-N 453.416 5.933 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1cc2ccccc2oc1=O 13370544 JNCBYJJCPAKSNI-UHFFFAOYSA-N 451.265 6.160 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498077 CRKGQQZQEHUTOA-AREMUKBSSA-N 480.605 5.267 0 40 JKAB CCC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499336 ZZBIORQIWJCENV-NDEPHWFRSA-N 498.675 5.742 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500275 VCRCWDGLUAXMRC-RUZDIDTESA-N 472.637 5.020 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(C3CCCCC3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500599 TUFZRCULOBAUAP-SANMLTNESA-N 488.636 5.305 0 40 JKAB CCOc1cc(-c2nn(CN3CCC(Cc4ccccc4)CC3)c(=S)o2)cc(OCC)c1OCC 13527774 XDQANVCXHYLFIU-UHFFFAOYSA-N 497.661 5.981 0 40 JKAB COc1cc2c(cc1OC)[C@H]1CCCC[C@H]1O[C@H]2c1ccc(OCc2ccccc2)c(OC)c1 13858035 PQXALHVYEZOXGK-OGQCEUPSSA-N 460.570 6.437 0 40 JKAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1oc2ccccc2c1COc1ccccc1 14138996 DBCUIWQPDVEJGT-UHFFFAOYSA-N 468.553 5.568 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2cccc(Cl)c2Cl)cc1 14155600 CSLWXGSCCKGVSN-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)cc3n2)cc1 14275764 UMIKRJRFAHMHLQ-UHFFFAOYSA-N 484.412 5.725 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14277578 LUGPJSRUAXELMB-UHFFFAOYSA-N 477.800 7.249 0 40 JKAB C[C@H]1C[C@H](N(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 14607249 BHBDWYPJWSZZNQ-DWACAAAGSA-N 482.605 6.062 0 40 JKAB COc1ccc(OC)c(N2CC(=O)N(c3ccc(C)cc3C)[C@@H](c3ccc(C(C)C)cc3)C2=O)c1 15412698 WVRHIAJCJLPOST-NDEPHWFRSA-N 472.585 5.565 0 40 JKAB CC(C)(C)c1ccc(-c2cc(=O)c3ccc(NC(=O)c4ccc(Br)cc4)cc3o2)cc1 15729330 SHJVFZQQPFQYLL-UHFFFAOYSA-N 476.370 6.772 0 40 JKAB biogenic CCCCCCN1CC(=O)N2[C@@H](c3ccc(C(C)C)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16042701 WQTSGSVSMMBIDY-NAKRPHOHSA-N 457.618 5.557 0 40 JKAB biogenic O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc(Br)cc2)cs1 16047949 HPEKVBWREXAUQJ-UHFFFAOYSA-N 485.812 5.029 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1Cl 16268714 MSKXNNNMTWFIEZ-UHFFFAOYSA-N 475.759 7.333 0 40 JKAB O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc(-c2cccc(Cl)c2Cl)o1 16383965 AYYWJFQCNLZZHK-UHFFFAOYSA-N 484.726 7.362 0 40 JKAB CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 16734137 OJFFNRBJYACVOP-HKUYNNGSSA-N 479.385 5.855 0 40 JKAB Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OCc3ccccc3)cc2)nc1 16737301 YUBBGCGNKJRSKO-HHHXNRCGSA-N 474.516 5.825 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2c(-c3ccccc3)csc2c1=O 16845237 HSDYSLMPQYRUQK-UHFFFAOYSA-N 486.018 5.538 0 40 JKAB CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2Cl)n2ncnc2N1 17086337 QZYOAIQWJCFASI-RUZDIDTESA-N 485.975 5.116 0 40 JKAB Cc1cccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)c3ccccc23)c1 17179967 XEMVDXWAWLKIKA-UHFFFAOYSA-N 472.614 5.832 0 40 JKAB CCc1cccc(Cc2cc(C)cc(C)c2S(=O)(=O)Cc2cc(Cl)cc(Cl)c2O)c1 18194783 HEFFFSNIIKBZTQ-UHFFFAOYSA-N 463.426 6.443 0 40 JKAB CN(c1ccccc1C(=O)Nc1ccc(CSc2ccccc2)cc1)S(=O)(=O)c1ccccc1 19856899 LJUDSNXWOUPDHE-UHFFFAOYSA-N 488.634 6.056 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1 20022586 JQYAGLACSFZDKQ-HXUWFJFHSA-N 498.670 5.391 0 40 JKAB Cc1cc(C)cc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@H]3C)cc2)c1 20345399 KHQJOIVVWKXKAG-GOSISDBHSA-N 483.634 5.781 0 40 JKAB O=C(/C(=C/c1cccs1)c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20405053 IQRIJCMDOZYGEE-XMHGGMMESA-N 477.939 5.705 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C)cc1 20456802 CQTIITVSHSFXGV-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 20490515 XHXNKUCEDXBWOG-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1 20528786 PWACKCOKJJFXPD-HXUWFJFHSA-N 486.056 5.566 0 40 JKAB Cc1cccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc23)c1 20573893 DFMBMOSUWDUZHV-MUUNZHRXSA-N 485.609 5.037 0 40 JKAB CC(C)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(C(C)(C)C)cc3)nc2s1 20582851 HYOPFHTUQNCOOO-UHFFFAOYSA-N 492.670 6.117 0 40 JKAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 21176778 PFOOSJIWYOYNRG-UHFFFAOYSA-N 494.922 5.736 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cn(CC)c3ccc(C(F)(F)F)cc3c2=O)cc1 22236978 KNINRLWYZCJMSJ-UHFFFAOYSA-N 460.452 5.249 0 40 JKAB COc1ccc(-c2csc(SCc3ccc(C(=O)NCc4ccc(F)cc4)o3)n2)cc1OC 23136452 BREVZSPUNDHABS-UHFFFAOYSA-N 484.574 5.782 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)cc1 24107285 ZEQMKJMKZMYOPL-UHFFFAOYSA-N 491.824 5.085 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)c(C)c1 24196100 BPJVESIGHHYKSN-UHFFFAOYSA-N 457.603 5.548 0 40 JKAB Cc1cccc(-c2nnc(Sc3nc(-c4cccs4)nc4sc(C)c(C)c34)n2CC(N)=O)c1 24753547 FUZHOCXBMGZQTC-UHFFFAOYSA-N 492.655 5.240 0 40 JKAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(Oc4ccccc4Cl)cc3)CC2)cc1 24842045 JAYQDBFUDOUWBL-UHFFFAOYSA-N 463.965 5.096 0 40 JKAB Cc1nc(-c2ccco2)nc2sc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)c(C)c12 25177793 GXRPKELZQGMTPA-UHFFFAOYSA-N 484.585 5.805 0 40 JKAB COC(=O)O[C@@H]1CC[C@@]2(C)C(=C([N+](=O)[O-])C[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 25663863 SATADCCDWJFFDF-ZZPTWHOLSA-N 489.697 7.784 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 30751724 NVPJWSJLZZLYDT-FQEVSTJZSA-N 466.603 5.302 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 30854796 YJWHSYJDPHLIRX-QFIPXVFZSA-N 456.539 5.039 0 40 JKAB O=C(c1ccco1)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccccc1 32936399 FDZOBRZEEALYOM-XMMPIXPASA-N 459.505 5.780 0 40 JKAB C[C@@H](Oc1ccccc1)C(=O)NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12 33587181 HACSHAQTRXMJFI-QGZVFWFLSA-N 495.442 6.273 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(C)C)cc3)cc2)c1 33606052 VZHKSCJLIRHJTL-UHFFFAOYSA-N 452.576 5.245 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)o1 33736137 WGGWFSUSULSNFG-GIJQJNRQSA-N 478.309 5.870 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C2=O)o1 33770328 WKQJOMPMKAVYLG-ZDLGFXPLSA-N 488.315 5.325 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2Cl)c(C)c1 34864638 TWLMEPGAOJNART-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 34882883 WGAVOFMMPSIYTR-CYBMUJFWSA-N 493.416 5.079 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nnc2-c2ccccc2O)c(C)c1 38173590 MEDUHTJMLKNRRL-UHFFFAOYSA-N 499.423 6.294 0 40 JKAB CCSc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 44849327 PUMKODVLWUOKJT-HNNXBMFYSA-N 487.474 5.286 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1cn(Cc2ccc(NC(=O)C3CCCCC3)cc2)cn1 49422272 BKSKTIQCGLJMLO-UHFFFAOYSA-N 450.970 5.034 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cccc3ccc(C)nc23)cc2ccccc2c1Br 57315709 NSEBGTXSEFVZFX-UHFFFAOYSA-N 480.387 5.594 0 40 JKAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)C4(c5ccccc5)CCCC4)C3)cc2n1 57774685 QONDQBIHIBXMSH-KRWDZBQOSA-N 456.512 5.138 0 40 JKAB CCc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCC(C)CC5)cc4c3C)n2)cc1 64948564 FOBBJNQNMZFXPO-UHFFFAOYSA-N 465.575 5.441 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1C 67209152 JFBFANWVYWBBHT-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3cccc(Cl)c3)c(=O)c12 67260449 XSBPDVXJCDCCTP-UHFFFAOYSA-N 469.353 5.839 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3cc(F)cc(F)c3)nc3ccsc3c2=O)cc1C 67690016 HXVZEAWMNQVGFM-UHFFFAOYSA-N 471.554 5.132 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2cc(Cl)ccc2C)cc1 71328093 XAFHBHWPIOSLSL-UHFFFAOYSA-N 498.092 7.061 0 40 JKAB CN1C(=O)[C@@H](NC(=O)Nc2ccccc2Oc2ccccc2)N=C(c2ccccc2)c2ccccc21 95929338 IFNMBYHEJBDFNX-HHHXNRCGSA-N 476.536 5.441 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1c1ccccc1 100030958 ZWRKCEQIEKGQKQ-WCYRKSIYSA-N 473.598 5.111 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Cl)c1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 100567726 LLRUGDJYLAMRHC-NVIQENEESA-N 480.389 5.291 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H]([C@]4(CC)CCC(CC)=CO4)[C@H]3C2=O)cc1 101031215 QJZAAVNLNNRBFQ-BVXNIFABSA-N 490.600 5.407 0 40 JKAB CCCCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N\c1ccc(OC)cc1 101049535 CFZOYCJLMDAYKW-IZHYLOQSSA-N 473.664 5.288 0 40 JKAB COc1cccc([C@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)c1 101178244 TXGYZICECONAGD-JRPXNJEYSA-N 496.563 6.110 0 40 JKAB CCOc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)ccc1O 102873026 OTVSGRCUEBHTPZ-MUUNZHRXSA-N 482.580 6.897 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 104107803 AGRBXYOKGGLLPH-BPXGVECKSA-N 470.528 5.238 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)c1 138656470 KCSZZGPOZJIJIJ-UHFFFAOYSA-N 496.563 6.231 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)Cc2cccc(Cl)c2)cc1 197663174 APAQZFIGOAXPAL-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 222729539 OUUXPDKQGGDZAI-XMMPIXPASA-N 499.438 5.375 0 40 JKAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C)cc2Br)o1 223029713 QBYMBWNSPVVNGV-SFTDATJTSA-N 472.408 5.031 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(c1)CCCC2 223063441 VLHFMEHPWQWNFU-HSZRJFAPSA-N 475.054 5.275 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223139858 DIURZEGUIXEDJS-GOSISDBHSA-N 481.489 5.869 0 40 JKAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc2c(c1)CCCC2 223145949 ASFZPGQZMVXTBN-XMMPIXPASA-N 492.666 5.420 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(C)cc1 223162965 OTTYFOGOEXIEMM-NDEPHWFRSA-N 472.629 5.239 0 40 JKAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223193996 NPVWTOJWBRRKIN-DEOSSOPVSA-N 487.402 5.799 0 40 JKAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C 223242857 KOZFRQMANOBBJM-AMCKHAKVSA-N 460.599 5.554 0 40 JKAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223285243 URNYESCIVCZACY-LEWJYISDSA-N 461.418 5.183 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223294022 VOAPLQRVKJHEFB-OFVILXPXSA-N 479.020 5.274 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 223300648 NWQJQVPJSQAVDR-AJTFRIOCSA-N 492.660 5.614 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223313342 OBUJSSMCOXNZOX-IBVKSMDESA-N 497.466 6.091 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 223313619 AJXZMKJXXUYRMP-IBVKSMDESA-N 481.011 5.576 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 223368211 YYQGZDWIMVAHBB-QGZVFWFLSA-N 495.447 5.277 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 223441459 FMPZNSNODGPRFU-HHHXNRCGSA-N 484.571 5.134 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1cccnc1 223476081 GFQLKRVCLYETEE-GOTSBHOMSA-N 481.408 6.216 0 40 JKAB COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 223572095 SKHYHPPEVNLQMY-SSEXGKCCSA-N 494.591 5.161 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 223677598 NOZWXZFQDOCUCO-JOCHJYFZSA-N 495.516 5.991 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 223688351 PMHSWHYHXFQAHL-VWLOTQADSA-N 483.439 5.702 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(C)cc2)o1 223719042 UPBFTRXENFRVJT-XZOQPEGZSA-N 467.616 5.060 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC)cc3)o2)cc1 223775629 PJCZIPSJKPDEIR-CLJLJLNGSA-N 471.582 5.926 0 40 JKAB CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223814426 KGPNTTVIJTUHEC-XMSQKQJNSA-N 459.428 5.104 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3C)ccc21 223945596 FVVCCSBQEVUHPK-BWAHOGKJSA-N 463.537 6.125 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1 223960052 YDTSYMAUOMEAGA-RTBURBONSA-N 473.421 5.041 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 224055339 IXTCAKRZVUXZRS-MHZLTWQESA-N 493.047 5.502 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 224271431 KYGXPZSZVNFGJL-HXUWFJFHSA-N 471.425 5.309 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1C 224275544 GUFQKZSCCAHODE-RRPNLBNLSA-N 467.642 5.732 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3cccc4ccccc34)c2)cc1 224636380 HAIJLCVOXRUZGP-UHFFFAOYSA-N 497.591 7.027 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224693296 XWCISYRKGGOGEW-QFIPXVFZSA-N 465.421 5.260 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 224705642 GQYBMUOSQMMPMX-QHCPKHFHSA-N 461.071 5.710 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224795449 CBZLUMAMDWAIPT-HHHXNRCGSA-N 474.670 5.393 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2c(CC)cccc2CC)S(C)(=O)=O)cc1 224829278 OPDDVYGHPTZNCC-NRFANRHFSA-N 472.695 5.724 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 224904327 MTOQNCMDVNOLDD-MRXNPFEDSA-N 497.850 5.892 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)c1 224917360 WIUUKXKDKAZQFU-DQEYMECFSA-N 487.556 5.753 0 40 JKAB COc1cccc(CN(C(=O)CCc2cccc3ccccc23)[C@@H](C)C(=O)NC2CCCCC2)c1 224952232 XGBDSQAWUWPMGH-QFIPXVFZSA-N 472.629 5.647 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)s1 224977176 WAVCCJATLRCYKV-ZEQRLZLVSA-N 483.106 6.518 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1ccncc1 225036642 BRLGVKVXPIZSSF-NSOVKSMOSA-N 496.684 5.418 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1C 225097568 MSNRIBYVSOFSTP-VWLOTQADSA-N 450.623 5.247 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)cc1Cl 225136298 UCCHBRRGHXXGGA-GOTSBHOMSA-N 482.053 5.889 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 225148747 HBQDJDAUJWKSTM-AREMUKBSSA-N 485.068 6.064 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 225309567 AZJZQNITMKAWTK-IRXDYDNUSA-N 451.394 5.013 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 225334686 SJIUHHLUAUCMDP-OAQYLSRUSA-N 467.462 5.560 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225338776 IKXNSJZIOQPERW-IAGOWNOFSA-N 495.447 5.275 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(OC2CCCC2)cc1 225366547 FAQOTMGDRNVOLV-RNJDCESWSA-N 488.657 5.561 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 225515208 KDYOEZNZSYYLHI-PXDATVDWSA-N 452.639 5.393 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 225536068 PJWCRIRROMKZHT-INIZCTEOSA-N 453.435 5.169 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(-c2ccccc2)c1 225561041 SLJAQHZXBVHXTO-IZLXSDGUSA-N 495.652 5.436 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225595627 UHBUHMOKQKVPLD-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1cc(Cl)ccc1OCc1ccccc1 225600191 RXEDNLUIHDCSCH-UHFFFAOYSA-N 456.354 6.343 0 40 JKAB CC(C)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225623020 HXXVPIISEMCBBD-UHFFFAOYSA-N 471.391 5.021 0 40 JKAB Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)cc(C)c1Cl 225644906 VLHZRVKIMMWFLW-MRXNPFEDSA-N 485.839 5.584 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225649824 TWQOPOYXJQLYAZ-KRWDZBQOSA-N 479.448 5.612 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 225745701 XXPOIMOBEXBDAS-SANMLTNESA-N 463.021 5.295 0 40 JKAB CCOC(=O)c1cc(NC(=S)N[C@H](c2ccccc2)c2ccc(C)cc2C)ccc1Cl 225769010 AKOURAPXVZOSOY-HSZRJFAPSA-N 453.007 6.210 0 40 JKAB Cc1ccccc1Oc1nccnc1C1CCN(C(=O)C2(Cc3ccccc3)CCOCC2)CC1 257222930 DVENZPDMULKIRV-UHFFFAOYSA-N 471.601 5.323 0 40 JKAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)C[C@@H]3C[C@H]21 257239010 HNNKITFMVAEIEP-YLJDOISLSA-N 492.019 5.364 0 40 JKAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4ccnc(-c5scnc5C)c4)C3)o2)cc1 257295034 QWRADUFCLMSFQF-HXUWFJFHSA-N 474.586 5.121 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2cccc3[nH]ccc23)C1 257341674 ZLJSXBRGIXWFOR-KAYWLYCHSA-N 490.003 5.205 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(Br)cc3)c3ccccc3n2)cc1 408671025 RVHSMDUVGPJYCL-UHFFFAOYSA-N 475.342 5.768 0 40 JKAB Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](c5ccccc5)C[C@H]4C3=O)c2)c(C)c1 408677716 DZUUQLJEPQSGLU-FTBPSBKWSA-N 453.538 5.596 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Br)cc3)n2)c1 408698565 OCSRBTJNETVYOM-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OCc1ccc(Cl)cc1 408736876 ASDQEXQGAXIFPY-NDENLUEZSA-N 454.309 5.926 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccc(C)c(C)c3)s2)cc1Br 408834009 SPMWTNXBXFZPPT-UHFFFAOYSA-N 493.426 7.117 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1 408865186 BQDIPHKTQVOTCD-UCQKPKSFSA-N 492.528 5.088 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2C)=N[C@@H]1c1ccccc1 408993996 XYOVSJYPKODIBE-AREMUKBSSA-N 499.636 5.650 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O 409019441 JEQBEPRNAJUYHI-NNLQFVHNSA-N 498.359 5.699 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1CCOc1ccc(F)cc1 409051721 FWVCYMWNVGCHHK-XYGWBWBKSA-N 472.541 5.944 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C1=O 409056892 FDMLGJCZHRPXPA-MFOYZWKCSA-N 456.778 6.671 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 409108627 XTTXBXVRSFTLLZ-KBSHCFNASA-N 466.342 5.170 0 40 JKAB Cc1ccc(COc2c(Br)cc(CNc3cc(C)ccc3C)cc2Br)cc1 409121277 UJQLHYHHZQKAQS-UHFFFAOYSA-N 489.251 7.328 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)c2ccccc21 409121780 WKFMVQJVIXKFRA-NHDPSOOVSA-N 470.371 7.255 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(CC2CCCCC2)C1=O)Nc1ccc(F)cc1 409148349 PIXDNRZSTLGWHC-HYARGMPZSA-N 468.550 5.460 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)c(C)c1 409182447 KYSBGSNWZUNMTF-CIAFOILYSA-N 466.946 5.892 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)c1 409184633 YHNHLYQRJAXWRA-IHIHHSMVSA-N 482.693 6.955 0 40 JKAB Cc1cccc(Cn2cc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)c3ccccc32)c1 409215578 BNWAFMFKGRQWHG-ZMOGYAJESA-N 458.970 6.892 0 40 JKAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 409264134 OZNAGRUBOUBARP-NDEPHWFRSA-N 487.625 5.243 0 40 JKAB COc1cc([C@@H]2NC(SCC(C)C)=NC(C)=C2C(=O)Nc2ccccc2)cc(OC)c1OC 409335287 LCZUZJFNSKQSJA-QFIPXVFZSA-N 469.607 5.015 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Cl)c(Cl)c1)c1ccccc1 409374983 CNRBLNZPNAROQZ-OAHLLOKOSA-N 479.385 5.050 0 40 JKAB Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c2)cc1C 409376760 AWKGMOQRYBTZPN-OYKKKHCWSA-N 490.556 5.697 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)cn1 643578464 COHNSFFBUFFZFT-UHFFFAOYSA-N 463.666 5.376 0 40 JKAB CSc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)C3CC4(C3)CC(c3ccccc3)C4)sc2c1 1889175167 GTQPOPGDJRIXMH-ABVWJXJMSA-N 478.683 6.504 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F 674424 AEYVVCPIKFJJFH-ZFWWWQNUSA-N 460.334 5.287 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2-c2ccccc2)cc1 877703 XRZAKTNRWBBRQE-UHFFFAOYSA-N 489.601 5.018 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)Nc1ccccc1Br 884765 RICNDRRRSWKLIQ-UHFFFAOYSA-N 494.418 5.076 0 40 JKAB COc1ccc(NCc2nnc(SCCN3CCCCC3)n2-c2cccc(Cl)c2)cc1 925428 RTAJVVIPMQUKHE-UHFFFAOYSA-N 458.031 5.119 0 40 JKAB CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2)=C(C)Nc2nc(-c3ccccc3)nn21 956250 DRUCBXZKEXOILQ-DEOSSOPVSA-N 451.530 5.271 0 40 JKAB Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1NC(=O)c1c(-c2ccccc2)noc1C 1033926 NBKLKOLUCAZSKR-UHFFFAOYSA-N 478.508 6.118 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C 1340086 GZJUTGZBMRWCRF-UHFFFAOYSA-N 492.674 5.406 0 40 JKAB COc1cc(OC)cc(C(=O)N(CCc2ccccc2C)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c1 1359511 HQJUOMKZFKEEOA-UHFFFAOYSA-N 484.596 5.356 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2cccc(F)c2)cc1 1422285 ZCBHPHLIXLWPRG-VWLOTQADSA-N 471.488 5.151 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3sc(SC)nc3c2)cc1 1510388 PVAJEIPFUZARCK-UHFFFAOYSA-N 463.650 5.081 0 40 JKAB CC[C@@H](C)c1cc(C(C)(C)C)cc(-n2nc3ccccc3n2)c1OS(=O)(=O)c1cccc(N)c1 1569087 HNSHBUZYRDUVRF-QGZVFWFLSA-N 478.618 5.581 0 40 JKAB CC(C)(C)c1ccc(Oc2coc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc3c2=O)cc1 1772200 UYWPDJNOSRXYNK-UHFFFAOYSA-N 483.347 7.409 0 40 JKAB CCOC(=O)C(Cc1csc2ccccc12)(Cc1csc2ccccc12)C(=O)OCC 2049191 XJLBOYSWHMVIKM-UHFFFAOYSA-N 452.597 6.014 0 40 JKAB CCCCc1cc(=O)oc2c(C)c3c(cc12)CN(c1ccc2c(c1)c1ccccc1n2CC)CO3 2113007 OUUAHNLHMWPUNS-UHFFFAOYSA-N 466.581 6.928 0 40 JKAB biogenic CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2 2139624 JHEWMLHQNRHTQX-UHFFFAOYSA-N 456.491 5.530 0 40 JKAB biogenic,in-vitro Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3N2)cc1 2217097 SMMKBMOEFISEMA-WMZOPIPTSA-N 468.401 6.123 0 40 JKAB CCCCCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(OC)cc2)c2ccccc21 2291347 RSLDRFHLOCITCM-RBISFHTESA-N 470.613 6.789 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)cc1OC 2325232 HLRBOBMFILLFNG-VWLOTQADSA-N 487.527 5.354 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1c1nccs1 2409567 ZMISFZDBYANMEA-MRXNPFEDSA-N 473.735 5.415 0 40 JKAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)c(C)n1Cc1cccs1 2616569 SYXZXEJLDPZXHR-QHCPKHFHSA-N 490.412 5.171 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12 2680224 KWSBXNPSGGBJIH-UHFFFAOYSA-N 492.600 7.368 0 40 JKAB Cc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(F)cc3)c1C2 2713127 QNMUJGITZUTVMR-UHFFFAOYSA-N 457.530 6.018 0 40 JKAB Cc1ccc(CNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1 2714522 IECLBCQLDZCXBR-UHFFFAOYSA-N 469.386 6.771 0 40 JKAB Cc1ccc(C)c(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)c1 2714831 UBHWVHQAFWFHGY-UHFFFAOYSA-N 459.597 6.031 0 40 JKAB Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)Nc1ccc(F)c(Cl)c1 2734068 GGXPHVCGLKNHMM-UHFFFAOYSA-N 459.735 7.562 0 40 JKAB COC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccc(Br)s1 2759634 GEDLGTWWKBYWJC-UHFFFAOYSA-N 498.423 6.945 0 40 JKAB O=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)N1CCCc2ccccc21 3309250 BMWWWWMSVNJRSM-UHFFFAOYSA-N 496.680 6.599 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)COC(=O)c3ccc(Cl)cc3O)sc3c2CCCC3)cc1 3310482 NSBLZSUNCVYHRO-UHFFFAOYSA-N 483.973 5.321 0 40 JKAB O=C(OCCOc1ccc(Br)cc1)c1ccccc1Nc1ccc(SC(F)F)cc1 3313084 HRTMDNBCZXZHIJ-UHFFFAOYSA-N 494.357 6.743 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccc(Cl)s3)nc3sc4c(c3c2=O)CCC4)c1 3319399 MQGVXPSBHIELQE-UHFFFAOYSA-N 473.044 5.934 0 40 JKAB O=C(COc1ccccc1C(=O)OCC(=O)c1c[nH]c2ccccc12)Nc1cccc(C(F)(F)F)c1 3398145 UXJYUTXKRJDUTH-UHFFFAOYSA-N 496.441 5.244 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)n2)cc1 3645095 WIECDOAJJPVRIM-WAIKUNEKSA-N 479.568 5.690 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@H]([C@]1(C)CC[C@H](OC(C)(C)C)C[C@H]1O)[C@@H]2CO 4666772 QFWWBUVZEIEDDX-GDDKIPFOSA-N 450.748 6.845 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(c3ccccc3)c3ccc4ccccc4c3)o2)cc1 7060415 HJXWGXKJCUVJMV-UHFFFAOYSA-N 467.550 6.355 0 40 JKAB COc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(C)ccc4[nH]c3=O)=NN2C(C)=O)cc1OC 8774959 XLPRWOGHQQVYQR-XMMPIXPASA-N 481.552 5.218 0 40 JKAB Cc1ccc(NC(=O)NCCS(=O)(=O)c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)cc1C 8808589 ZJQORILFHHXQFB-UHFFFAOYSA-N 493.604 5.349 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 8831265 UCXFVZPHIKINMR-NRMKIYEFSA-N 473.425 7.293 0 40 JKAB Cc1cc2nc(-c3cccc(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)c3)oc2cc1C 8899700 WSHJBDLZIDCCIN-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB COc1c(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)cc2ccccc2c1Br 8899772 IXUCGEQVMRVEJI-UHFFFAOYSA-N 482.186 6.780 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4cccc5c(Cl)cccc45)ccc3o2)cc1OC 8903887 BCHKWHAPFWTCBB-UHFFFAOYSA-N 458.901 6.571 0 40 JKAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O)c1ccc(-c2ccccc2)cc1 8966185 PLKYTPBOONPVQA-PRAQEBQASA-N 477.564 5.151 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccc(OC)cc1 8983964 YTIMCOOHNDUVMH-UHFFFAOYSA-N 475.412 5.084 0 40 JKAB O=C(COc1ccccc1Cl)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 8984235 NXQLKGNJSVDUCH-UHFFFAOYSA-N 473.341 5.089 0 40 JKAB COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2ccccc2F)c1C 9059272 IRWGJEBBJVLFDT-UHFFFAOYSA-N 470.566 5.389 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1 9062173 XWTMXWBJYFEBLS-UHFFFAOYSA-N 464.934 5.372 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)nc2c1 9064606 YLKAEYDFXRITOY-UHFFFAOYSA-N 473.554 5.516 0 40 JKAB Brc1ccc(-c2nnc(CSc3nnc(-c4ccco4)n3C3CCCCC3)o2)cc1 9170242 HEYKBLRWDRJGBS-UHFFFAOYSA-N 486.395 6.148 0 40 JKAB CCn1c(CN(C)[C@@H](C)c2nc3ccccc3s2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9198509 ZNWNERJXGYDOFJ-SFHVURJKSA-N 497.690 5.034 0 40 JKAB Cc1nnc(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)n1-c1ccccc1 9224349 VLEMVESGQPPNFZ-QHCPKHFHSA-N 494.414 6.238 0 40 JKAB CCOc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)cc1 9238076 KTCDCCXLOZBVAU-YADHBBJMSA-N 492.004 5.395 0 40 JKAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccccc2)cc1 9291978 QMEZGHFRHUTXKI-HSZRJFAPSA-N 473.912 5.021 0 40 JKAB Cc1ccc(NC(=O)C2=C(c3ccccc3)N=C(S)N[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9304844 SEUIDEUJOSNBAD-VWLOTQADSA-N 455.627 6.273 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)ccc1Br 9305933 DSDIXXLEOLOXOK-UHFFFAOYSA-N 468.760 5.104 0 40 JKAB CCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(Br)cc2)n(C)c2ccccc12 9355506 FVWOSOYJWXRXSP-SANMLTNESA-N 473.414 6.953 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1C)c1ccccc1 9373308 UMMWCUOBIZBASZ-UHFFFAOYSA-N 463.994 5.436 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2cccc(C)c2)cc1 9373426 NXTKJSPEMYDMEZ-UHFFFAOYSA-N 496.596 5.413 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccc(C)cc3)[nH]c3ccccc23)cc1 9426273 KOMKFBXOOHEXJR-SSEXGKCCSA-N 458.561 6.897 0 40 JKAB FC(F)(F)c1ccc(Cl)c(-n2c(S)nnc2Cn2c(-c3ccccn3)nc3ccccc32)c1 9450995 DMZJAZGEFXOXKI-UHFFFAOYSA-N 486.910 5.688 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1 9535734 ILERTOVTSJPNMT-SFHVURJKSA-N 480.487 5.013 0 40 JKAB O=S(=O)(c1ccc(Br)cc1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1 9781477 YDRYWDDLIIZLMB-UHFFFAOYSA-N 496.814 5.286 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1Cl 9846244 NUDSZUSVLCHDRZ-UHFFFAOYSA-N 471.738 6.480 0 40 JKAB O=C(Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1)C1CCCCC1 9858786 NZNZNPQAWZDJNU-UHFFFAOYSA-N 466.607 5.297 0 40 JKAB CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)cc1 9882814 UTJHNMOCDZAPNN-UHFFFAOYSA-N 476.417 5.397 0 40 JKAB C[C@@H](Nc1nc(Nc2ccccc2F)nc(Nc2ccccc2F)n1)C(=O)Nc1ccc(F)cc1 9933773 JQGKTHUXFUMGFA-CQSZACIVSA-N 479.466 5.215 0 40 JKAB COc1ccc(C2=NN(c3ccccc3)[C@H](c3cn(-c4ccccc4)nc3-c3cccs3)C2)cc1 10013375 WHAKHKKDLWZFCE-MHZLTWQESA-N 476.605 6.965 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3cccc(Br)c3)no2)n1Cc1ccco1 11122464 LOXDINRMNNTEFU-UHFFFAOYSA-N 495.358 5.143 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(C)cc4)c4ccccc4n3)[C@@H](c3ccccc3)C2)cc1 11617356 NXXOHCVFGFRYBP-GDLZYMKVSA-N 470.576 6.970 0 40 JKAB Cc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccc2c(c1)NC(=O)[C@H](C)O2 11972190 GNTAWGREVNKFFY-INIZCTEOSA-N 469.566 5.609 0 40 JKAB CCOC(=O)c1c(N2C(=O)/C(=C\Nc3cccc(C)c3)c3ccccc3C2=O)sc2c1CCCC2 12311959 VBTPTHOREGVFKS-JWGURIENSA-N 486.593 5.752 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccccc2F)cc1 12411005 YGAIOCARCXHEPC-VWLOTQADSA-N 471.488 5.151 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2O)n1CCc1ccccc1 12496757 PABKODKIUIYSHP-HXUWFJFHSA-N 472.614 5.630 0 40 JKAB C[C@@H](OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C(=O)NC12CC3CC(CC(C3)C1)C2 12529182 YJOARYYHPCQMPQ-AEBPFMNOSA-N 495.044 6.247 0 40 JKAB Nc1nc(SCCC(=O)Nc2c(Cl)cccc2Cl)nc2sc3c(c12)CCCC3 12563201 XEJNJUYDXJMFLD-UHFFFAOYSA-N 453.420 5.580 0 40 JKAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1Nc1cccc(C(F)(F)F)c1 12599564 QMMJMBYUEKPJAX-UHFFFAOYSA-N 496.529 6.087 0 40 JKAB C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 12655768 HRDICSRHUYHWAD-RKXZIYSSSA-N 492.747 9.293 0 40 JKAB biogenic Cc1ccc(Cn2nc(C)c3cc(C(=O)N4CCC(C(=O)Nc5ccccc5)CC4)sc32)cc1 12680958 GWVCNXDGQPMHDB-UHFFFAOYSA-N 472.614 5.254 0 40 JKAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C)n2)c1 12744180 AQPGUDBNBRREGN-UHFFFAOYSA-N 487.581 5.046 0 40 JKAB COc1cc(/C=C/C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)ccc1OCC(C)C 12871739 PKGGURJLXZOAIG-UKTHLTGXSA-N 478.568 5.506 0 40 JKAB CCc1ccc(-c2nc(C(=O)N(CC)CC(=O)Nc3ccccc3C(F)(F)F)cs2)cc1 12987181 IKEZEQHKNDUNBY-UHFFFAOYSA-N 461.509 5.492 0 40 JKAB C[C@H]1CCN(C(=O)CSc2ncnc3scc(-c4ccc(F)cc4)c23)c2ccccc2S1 13041211 FDQWXJIRAOAHEY-HNNXBMFYSA-N 481.643 6.507 0 40 JKAB O=C(COC(=O)C(c1ccccc1)c1ccccc1)Nc1nc(-c2ccc(F)c(F)c2)cs1 13041558 PGDIRHGZUJQDSW-UHFFFAOYSA-N 464.493 5.402 0 40 JKAB COc1ccc(OC)c([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cccs2)c1 13497271 SVFIOSXGGGCEKK-XMMPIXPASA-N 498.670 5.659 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCCC1 13500189 HZDBGBZWFUOVGW-RUZDIDTESA-N 494.684 5.735 0 40 JKAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)Nc4cccc(C(C)=O)c4)ccc3c2=O)cc1 13553034 PNOBDQRZVUOUNY-UHFFFAOYSA-N 473.481 5.122 0 40 JKAB Cc1ccsc1-c1nnc(SCC(=O)c2ccc(F)cc2F)nc1-c1sccc1C 13566491 FGAVMLUJMBLDEV-UHFFFAOYSA-N 459.568 6.199 0 40 JKAB CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)c1ccccc1 13576350 HZMGDBXWKWDBIZ-LQJQRVQGSA-N 480.947 6.658 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OC 13811555 UIIASNLBHLXFGE-QHCPKHFHSA-N 461.901 5.209 0 40 JKAB CCc1c(-c2ccc(OC)cc2)nn(Cc2ccc(F)cc2Cl)c1-c1ccc(OC)cc1 13960605 OYOCQZJLSJAHQK-UHFFFAOYSA-N 450.941 6.638 0 40 JKAB CC(=O)Nc1ccc(SCC(=O)N(C)Cc2ccc(-c3ccc(Br)cc3)o2)cc1 14162216 RBGLDKAAMMDKCE-UHFFFAOYSA-N 473.392 5.418 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1 14270511 NBRLJNKBQGTVLF-XNTDXEJSSA-N 459.596 5.176 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NCc1ccc(-c2nc3ccccc3o2)cc1 14272272 IAFAYRYDRKLJSM-JQIJEIRASA-N 454.913 6.738 0 40 JKAB CC1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 14273162 MMQVZEVANPHBSU-DHZHZOJOSA-N 455.385 7.142 0 40 JKAB CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)cc2Cl)CC1 14279362 XFQUDRDVNXAGEE-DHZHZOJOSA-N 484.383 5.574 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1nc(-c2ccccc2)n(-c2ccccc2)n1 14361345 SWZDDDGQGHZEBC-UHFFFAOYSA-N 474.608 6.654 0 40 JKAB O=C(Cn1c(COc2ccc(Cl)cc2Cl)nc2ccccc21)c1ccc2ccccc2c1 14361444 SSYSKSJZIZDHOC-UHFFFAOYSA-N 461.348 6.958 0 40 JKAB O=C(c1ccc(OCCN2CCCCC2)cc1)[C@H]1c2ccc(O)cc2S[C@H]1c1ccc(O)cc1 15919387 IKZMTNSYXDOFJH-IAPPQJPRSA-N 475.610 5.776 0 40 JKAB in-vitro CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)/C=C/c1cccc(Br)c1 16011423 WZUITYDKIQSYFM-ZHACJKMWSA-N 460.759 5.603 0 40 JKAB Cc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Oc2ccccc2)cc1C 16044873 MFUYSTVKAMBFHB-UHFFFAOYSA-N 478.614 5.452 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(C)cn2)c1 16741447 QAMARCPTCJGWJF-RUZDIDTESA-N 454.526 5.652 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1 16742506 WEZYSXJAUNQDSL-QFIPXVFZSA-N 475.570 5.662 0 40 JKAB CCc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3cccc(C)c3)c2=S)cc1 16769079 SQXFKQPOKMGBII-UHFFFAOYSA-N 458.587 5.492 0 40 JKAB CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846219 DCSJRJRFRAQTSR-UHFFFAOYSA-N 495.626 5.201 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 19820412 DZFYRTRXPZCHED-ZEQRLZLVSA-N 473.960 5.314 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O 19856352 IZSYCGULKVLOBM-UHFFFAOYSA-N 479.385 5.499 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 19856568 FCLRARUUJQSDCV-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19935997 RBXUPUJQLBMANV-JOCHJYFZSA-N 493.412 5.393 0 40 JKAB O=C(NC(=S)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1)c1ccc(Cl)c(Cl)c1 20411133 RLGNBLFNEHYTMT-UHFFFAOYSA-N 491.381 5.575 0 40 JKAB COc1c(C(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)cc2ccccc2c1Br 20412143 QCDREQAQVHELOU-UHFFFAOYSA-N 482.374 6.353 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 20461447 ISGQHZCTEJOJLW-HHHXNRCGSA-N 488.609 6.054 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)c4cccc(I)c4)c3)oc2cc1C 21578513 CWMTUGYALJBPIA-UHFFFAOYSA-N 482.321 6.277 0 40 JKAB Cc1ccc(Sc2nc3c(C)cccc3cc2/C=C2/N=C(c3cccc(C)c3)OC2=O)cc1 21596571 KDQSUENPIFHUKC-LFVJCYFKSA-N 450.563 6.656 0 40 JKAB Cc1cc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c(O)c(Br)c1C 21963806 DIJZSVPWEFFZCY-CCVNUDIWSA-N 471.354 7.484 0 40 JKAB Clc1ccc(COc2ccc3ccccc3c2CNC2C3CC4CC(C3)CC2C4)c(Cl)c1 22073725 IUFTYWLXDPWTBR-UHFFFAOYSA-N 466.452 7.640 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)n(-c3nc(-c4ccc(C)s4)cc(C(F)(F)F)n3)n2)cc1 22748674 NUMPCXDIHUAWHT-UHFFFAOYSA-N 490.554 7.669 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c1 22751464 OAWUWAAXYNKHEK-UHFFFAOYSA-N 493.076 5.406 0 40 JKAB CN1CCN([C@@H](CNc2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)c2cccs2)CC1 22917274 OOUVXDFITDFQRT-FQEVSTJZSA-N 490.702 5.094 0 40 JKAB Cc1nc2sc([C@H](c3ccc(Cl)cc3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 23156942 HIKJUAMQFXSKQE-NRFANRHFSA-N 453.011 5.502 0 40 JKAB COc1ccc(C)cc1-n1c(SCc2noc(C(C)(C)C)n2)nc2cc(Cl)ccc2c1=O 24755358 VLJPDBZXKVOIGV-UHFFFAOYSA-N 470.982 5.329 0 40 JKAB CC(C)CC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 24760456 FSDAPKXRZSAPGG-VWLOTQADSA-N 473.573 5.147 0 40 JKAB CCc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)cc1 24984011 SPAHCSDNUBAETE-UHFFFAOYSA-N 463.386 5.538 0 40 JKAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccccc1N1CC[C@@H](Cc3ccccc3)C[C@@H]12 25184713 ASZCJUYKRBATFE-BIAAKGSFSA-N 470.016 6.133 0 40 JKAB Cc1cccc(-n2c(SCC(=O)NCc3ccc(Cl)cc3)nc3cc(Cl)ccc3c2=O)c1 25392506 NXSHVSIVMGTEGH-UHFFFAOYSA-N 484.408 5.409 0 40 JKAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2C[C@H]2CCCO2)cc1)N1CCCCCC1 27019075 MIXXEGROXZTFQC-SKWYYERQSA-N 497.686 5.193 0 40 JKAB CCCC(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccc(Cl)cc4)nn13)CCCC2 27526416 XBEQDLPUGWMUCC-UHFFFAOYSA-N 482.411 7.008 0 40 JKAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)NC[C@H](c1cccs1)N1CCC(C)CC1 27574957 VDTNBWITWDXXER-QGZVFWFLSA-N 457.621 5.166 0 40 JKAB CC(=O)Nc1cccc([C@H](C)N(Cc2ccccc2)C(=O)c2csc(-c3ccsc3)n2)c1 29060416 BCFARROHHSRDCV-KRWDZBQOSA-N 461.612 6.234 0 40 JKAB CCn1nc(CC(=S)Nc2cccc(C(F)(F)F)c2)nc1Oc1ccc(Br)cc1 32615256 OXAVFAVPGAKMHL-UHFFFAOYSA-N 485.329 5.854 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccc2nccnc2c1 32616833 SGRFEPLKYYTURX-VWLOTQADSA-N 493.954 5.489 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3cccc(Cl)c3)nc2c1 33074079 JZFCPDCTQCWARB-UHFFFAOYSA-N 478.017 5.530 0 40 JKAB COC(=O)c1cccc(Cn2cc(/C=C3\SC(=O)N(c4ccccc4)C3=O)c3ccccc32)c1 35045329 FCIPQTMZQAJSHI-IWIPYMOSSA-N 468.534 5.717 0 40 JKAB O=C(Nc1ccc(NC(=S)NC(=O)c2cccc3ccccc23)cc1)c1cccc(Cl)c1 35269845 UAWHGTHOZUHGBA-UHFFFAOYSA-N 459.958 5.872 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc(Br)c1 36007853 LIKKPYHHTRGSFE-USXZWKKNSA-N 482.377 5.873 0 40 JKAB CCOc1cc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3CC(C)(C)CC(=O)[C@@H]32)cc(Br)c1O 39379179 GIGWQKKNWZZHDR-MUEKUWCCSA-N 494.429 6.962 0 40 JKAB Cc1cccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3)CC2)c1 39773497 XSHBUDGWWBPEBS-UHFFFAOYSA-N 491.657 5.263 0 40 JKAB CCN(CC(=O)Nc1c(Br)cc(C)cc1Br)[C@H](C)c1ccc(F)cc1 40154558 ZDHKTUJTTJHVBA-CYBMUJFWSA-N 472.196 5.681 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)cc1 40485765 WYJPPDSITSYYCB-QFIPXVFZSA-N 484.777 6.164 0 40 JKAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 40717906 QSRHWKBLZDOFEK-UHFFFAOYSA-N 475.328 5.129 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 41091734 GKWCZVHKMOPECL-UHFFFAOYSA-N 461.414 5.089 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cn(Cc2ccc(NC(=O)c3ccccc3F)cc2)cn1 49421980 RGJHEDPGHHUQNU-UHFFFAOYSA-N 462.912 5.537 0 40 JKAB Cc1cnn([C@H]2CCCc3ccccc32)c1NC(=O)CCc1ncc(-c2c(F)cccc2F)o1 58246495 UJXMLPRXRKIPLX-NRFANRHFSA-N 462.500 5.622 0 40 JKAB COC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C 65742779 QODOIZHAPCCMJN-UHFFFAOYSA-N 467.534 6.290 0 40 JKAB in-vitro CCCCOc1ccc(-c2cc3c4nnc(SCc5cccc(C(F)(F)F)c5)n4ccn3n2)cc1 67260711 WHKFOHNQTHWXMG-UHFFFAOYSA-N 497.546 6.534 0 40 JKAB CC[C@]1(c2ccc(NC(=O)c3cc(Cl)c(OCCC(C)C)c(OC)c3)cc2)CCC(=O)NC1=O 68755363 OFWACDJJSWIWNX-AREMUKBSSA-N 486.996 5.110 0 40 JKAB COc1ccc(Cn2c(SCc3cccc(Br)c3)nc3ccsc3c2=O)cc1 71768751 WDHKEVWZAUCGFA-UHFFFAOYSA-N 473.417 5.570 0 40 JKAB O=C(NC1CC1)c1ccc(CN(Cc2ccco2)Cc2cc(Br)cc3cccnc23)cc1 78724200 RMZMJRDEUAZPRK-UHFFFAOYSA-N 490.401 5.685 0 40 JKAB CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@](C)(C(=O)O)CC[C@]3(CO)CC[C@]21C 95933352 HVLPFRAXQYBRJO-NYUYHRHFSA-N 470.694 6.414 0 40 JKAB Cc1ccc(N[C@H](C)C(=O)Nc2nc(Br)sc2Cc2cc(Cl)ccc2Cl)cc1 96306119 ZYVBRXPDHNXZJG-GFCCVEGCSA-N 499.261 6.551 0 40 JKAB CCn1cc(Cl)c(C(=O)N2N=C3/C(=C\c4ccc(C)cc4)CCC[C@H]3[C@H]2c2ccc(C)cc2)n1 96594379 FWGMVVWNDFIOIP-RLANVGCZSA-N 473.020 6.610 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(CC(=O)NC3CCCC3)[C@H](c3ccc(F)cc3)C2=C(O)C1 100141900 GJOUDTGCFIRXHZ-HHHXNRCGSA-N 461.581 6.150 0 40 JKAB COc1ccc(OC)c([C@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)c1 101108272 IBYZXIMWJRVOOK-FUDKSRODSA-N 499.350 5.062 0 40 JKAB CC(=O)Oc1cccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)c1 101597410 RJSRNEYIKUGVKX-NDEPHWFRSA-N 480.564 6.718 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCCOc1ccccc1 106702856 JHTIIJPNBFSUEL-ITYLOYPMSA-N 489.593 6.088 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)o1 106734548 JOEUNVBKIGHKMQ-JMIUGGIZSA-N 471.893 5.982 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 107935262 KQTRTGRKNNPALZ-IBGZPJMESA-N 463.434 6.024 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)cc12 110532189 BVZGNQLKEJCRBU-MFMILTCTSA-N 489.037 6.210 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O 205914754 QMHQOFOMRYCRRJ-ZMOGYAJESA-N 494.657 5.212 0 40 JKAB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccc(C)cc2)C1=O 214615868 WVMPSLNHQSPHBR-LGJNPRDNSA-N 473.638 6.708 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222554115 ZYWBAFQFQURFSQ-MUUNZHRXSA-N 456.630 5.340 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222587048 NOYDCVHBTRPYNF-NDEPHWFRSA-N 456.630 5.258 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 222790151 NWACDHQPORRGLG-AREMUKBSSA-N 481.011 5.434 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)ccc1Cl 222812407 UOHQVYPBRKKKMM-MRXNPFEDSA-N 451.394 5.013 0 40 JKAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc2c(c1)CCCC2 223124177 VDJDHCGZNVVBDU-NOZRDPDXSA-N 489.081 5.028 0 40 JKAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223219902 NQDGNKUIEFGEKJ-HHHXNRCGSA-N 476.592 5.151 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)cc1Cl 223246840 DEUKTWFRUWDOBV-DHIUTWEWSA-N 455.027 5.228 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 223749769 RXWAWJKCJMNGQO-JOCHJYFZSA-N 481.489 6.199 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 223835279 XUKDSOCPXQJPEJ-FTJBHMTQSA-N 490.028 6.879 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 223899492 CBCLMAUVYFJPCP-HSZRJFAPSA-N 463.449 5.876 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(CC)cc1 223933741 OOMZFJDGYNXXOC-QHCPKHFHSA-N 479.448 5.658 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1cc(C)cc(C)c1 224194406 LRODKLBECQCJFJ-UHFFFAOYSA-N 463.883 6.816 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccccc1OC 224245555 KKBFQYJFIZGKAQ-UHFFFAOYSA-N 480.992 5.207 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 224272548 MJKIYLUBRQBKDH-HHHXNRCGSA-N 493.047 5.502 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1C 224275468 GUFQKZSCCAHODE-SVBPBHIXSA-N 467.642 5.732 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1cccc2ccccc12 224306017 NIEBTRZLWVUSEB-UHFFFAOYSA-N 482.580 5.398 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224338017 HWECTQHCYBLPLB-SFHVURJKSA-N 495.447 5.351 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 224377704 ZGUPQENNLKQFSN-UIOOFZCWSA-N 482.609 5.871 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224414544 PVSARYBCINQQQT-DNQXCXABSA-N 463.965 6.620 0 40 JKAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1COCc1ccccc1 224460222 BVBKXKAGCDJJBK-UHFFFAOYSA-N 473.310 5.269 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cn2)N1c1ccc(Cl)cc1 224475215 NOOSGNWTOMNPHV-VXKWHMMOSA-N 466.397 5.751 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1cccc(Cl)c1 224489112 MPPDQWMNHAAMMF-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1COc1ccccc1C(C)(C)C 224511189 OFVQFGPPECHBNP-UHFFFAOYSA-N 455.957 7.007 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224557214 DDLPMTCNOJQPMQ-NRFANRHFSA-N 483.461 5.179 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 224558334 FSOGGWGEOONITA-ZEQRLZLVSA-N 483.622 5.668 0 40 JKAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc2c(c1)oc1ccccc12 224563664 YMRIILPNIGPZNS-UHFFFAOYSA-N 496.588 6.524 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1 224734696 DYXVZKCVOXUSJP-SFHVURJKSA-N 489.479 5.158 0 40 JKAB C[C@@H](CNC(=O)c1ccc(CN(c2ccccc2C(F)(F)F)S(C)(=O)=O)cc1)c1ccccc1 224784031 OJMRVJRSAVYBRR-SFHVURJKSA-N 490.547 5.205 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 224836696 JNCHZQOJSSMBEI-JOCHJYFZSA-N 479.448 5.569 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 224848547 NBNNQZILEDQTJX-INIZCTEOSA-N 497.850 5.892 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 224874880 HEBKFHRILZEYAI-VWLOTQADSA-N 499.438 5.537 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)N[C@H](C)CC)c(Br)c1 225039249 XNNVFJDKKUQKDN-RTBURBONSA-N 489.454 5.031 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 225333730 APNLXIGXTYWGCD-SANMLTNESA-N 493.047 5.584 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 225536337 XQJRPLLHHOXUIY-MRXNPFEDSA-N 453.435 5.418 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225576367 BISWFUCXSAZUSW-UHFFFAOYSA-N 455.426 5.394 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)cc1 225596266 WFUDOHUZWDMFRW-SVBPBHIXSA-N 499.615 5.321 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Cl)s1)Nc1cccc2ccccc12 225698438 BOVGEAFVILPYDG-BJKOFHAPSA-N 493.057 5.951 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 225747376 LCGQFWPIZMTPLY-QRWLVFNGSA-N 469.384 5.233 0 40 JKAB CCOC(=O)/C=C/c1cc(Br)c(OCc2cccc(Br)c2)c(OC)c1 226337030 FYXZJOQIYFCWAQ-BQYQJAHWSA-N 470.157 5.376 0 40 JKAB Cc1c(C)n(C)c2ccc(C(=O)N3CCC[C@@H](c4cccc(-c5cccc(Cl)c5)n4)C3)cc12 257219165 DFVUNXCUNIPWMI-JOCHJYFZSA-N 458.005 6.530 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CCCN(C(=O)CCC3CCCC3)C2)ccc1Cl 257311750 UKVQSAFILOZVCD-NDEPHWFRSA-N 489.100 6.009 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(F)c3)N[C@H]2c2ccc(Cl)c(F)c2)n1 257327316 XAXNXSRMWFIQDE-WTNAPCKOSA-N 458.940 5.395 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2Cl)c1 408543545 FDSVOLYEBXWJDK-UHFFFAOYSA-N 455.045 5.019 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccc(Cl)cc1 408551431 KTMLMZNPPAMWOG-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)ccc1OCC(=O)Nc1cccc(C)c1 408609960 PRXOMKRYSFNCDZ-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3cccc(OC)c3)cc2)cc(Br)c1OC 408623452 TZGCMFSEDAROLR-UHFFFAOYSA-N 472.335 5.910 0 40 JKAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)ccc21 408689008 XLPQMMLWBRTQSA-UHFFFAOYSA-N 464.587 5.486 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2ccc(Cl)cc2)cc1C 408697427 HJFILUXEMDGWMH-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1S(=O)(=O)N1CCCC1 408699868 ZUWVVMJJWQJYII-UHFFFAOYSA-N 491.613 5.250 0 40 JKAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1ccc(OC(=O)c2ccccc2Br)cc1 408737364 MSKQAHWNGNGDCE-MOSHPQCFSA-N 482.717 5.666 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)O)cc3s2)cc1C 408749408 GOYTXEZIULPSID-RBUKOAKNSA-N 497.642 5.473 0 40 JKAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1 408826073 SPIPJSBEQZHKCY-HXUWFJFHSA-N 495.428 5.327 0 40 JKAB COc1c(Br)cc(Cl)cc1/C=C1\SC(=O)N(Cc2ccc(Cl)cc2)C1=O 408868121 LMHVIKVRDGLWBT-CHHVJCJISA-N 473.175 6.001 0 40 JKAB COc1cc(C)c(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1C(C)C 408881408 MEIYELVJOBFVDJ-JMIUGGIZSA-N 492.519 5.821 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)S(C)(=O)=O 408920228 CGQAUVQHXHJXGV-UHFFFAOYSA-N 475.035 5.345 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 409086844 XDBYJRNUACYDQD-UOPKXQBNSA-N 485.583 7.030 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCCOc2ccccc2Cl)cc1 409107781 QLGPTSJPBQOJGG-UHFFFAOYSA-N 450.007 6.245 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccc4c(c3)OCO4)sc3c2CC[C@H](C(C)(C)C)C3)cc1 409111641 BHYSSSCCXXPDCR-SFHVURJKSA-N 490.625 6.441 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(Cl)cc2)c(C(=O)Nc2ccc(C)c(C)c2)c1C 409118129 OYDCPIJWZOLCQK-UHFFFAOYSA-N 470.978 6.008 0 40 JKAB CCCc1sc2nc(SCC(=O)NCc3ccccc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409120034 SNSXUOGMOJKWDX-UHFFFAOYSA-N 498.073 5.770 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)c4ccccc4)C3=O)cn(Cc3ccc(F)cc3)c12 409124586 BRGVGZBUILOVJI-YSMPRRRNSA-N 498.579 6.310 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Br)c1OCC 409145450 QHGOERFXVMRRST-LDADJPATSA-N 468.413 5.863 0 40 JKAB COc1ccc2ccc(OC)c(C[C@H]3SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)c2c1 409147588 XTENHBPLWAGVNO-OAQYLSRUSA-N 476.381 5.971 0 40 JKAB Cc1ccc(OCc2nn(CC(=O)Nc3nc(-c4ccc(C)cc4)cs3)c(=S)o2)cc1 409165116 SSQFPOGZQUDMGJ-UHFFFAOYSA-N 452.561 5.164 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(NC(=O)c4ccccc4)cc3)cc2)cc1 409183294 RHVDHEQAPWAVEJ-UHFFFAOYSA-N 493.515 5.506 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C1=O 409243485 WSPRDNVKRWSXPL-WOJGMQOQSA-N 450.329 5.614 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409352290 VCCHKXYMKAVQBD-INIZCTEOSA-N 486.041 5.297 0 40 JKAB COc1cccc(-c2csc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)n2)c1 643551916 RAEKWFJDXUUZSF-UHFFFAOYSA-N 484.499 6.945 0 40 JKAB CC[C@H](C(=O)N1CCCCN(C)C(=O)c2ccccc2OC[C@H]1Cc1ccccc1)c1ccccc1 643561230 XTLHWDBIJGQBMZ-SXOMAYOGSA-N 484.640 5.565 0 40 JKAB O=C(Cc1ccccc1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570383 CGXCLRAOCLTGAF-UHFFFAOYSA-N 460.662 5.355 0 40 JKAB COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)C4CC4)CC3)C2)cc1 643570432 FXAVRFPEHLPRIT-UHFFFAOYSA-N 476.661 5.321 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCc3nccs3)ccc21 643572816 JERXAUZAJMBAJJ-UHFFFAOYSA-N 484.710 5.281 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2c(Cl)cccc2Cl)Cc2ccccc21 2037884861 BZMCNHGGXXAULD-UHFFFAOYSA-N 475.460 6.979 0 40 JKAB COc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(F)cc2)CCCC4)c1 686584 SBPWQBOEQXLETP-UHFFFAOYSA-N 495.601 5.205 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3cccc(Cl)c3C)cc2)S(C)(=O)=O)cc1C 840154 NGQJOXASSNMYFM-UHFFFAOYSA-N 456.995 5.484 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)cc1OC 844993 GATSVGBDGCRWSE-UHFFFAOYSA-N 476.842 5.338 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2-c2ccccc2)cc1 877716 SWQXPDMSSFRWGQ-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2C[C@H]2CCCO2)c1 915555 KEAOPGFOTISOCB-HXUWFJFHSA-N 486.041 5.070 0 40 JKAB Cc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)cc1Cl 960021 LXCPDUKVLSFTGI-UHFFFAOYSA-N 480.351 5.332 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)cc1 976634 TWLIESYEVGXLME-UHFFFAOYSA-N 480.977 5.239 0 40 JKAB O=C(NS(=O)(=O)c1cnccc1Sc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1 987778 DUMZBKOHTCOYEQ-UHFFFAOYSA-N 473.790 5.312 0 40 JKAB CC1(C)Cc2c(sc3nc(Cc4ccccc4)nc(SCC(=O)Nc4ccccc4)c23)CO1 1282698 OSEPOOQKNWQIJC-UHFFFAOYSA-N 475.639 5.864 0 40 JKAB COc1cc(C)ccc1OCCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1831640 NSEKKTIUDCTEFB-UHFFFAOYSA-N 477.004 6.673 0 40 JKAB Clc1cccc(CN(Cc2ccccc2)c2ncn(Cc3cccc(Cl)c3)c3ncnc2-3)c1 1878497 DNBWRLIVPDSERI-UHFFFAOYSA-N 474.395 6.340 0 40 JKAB Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccccc3Cl)CC(=O)N21 2112072 PNWHQFXZMFMQQY-RPLLCQBOSA-N 469.972 5.015 0 40 JKAB biogenic Cc1c(CC(=O)NCC2CCC(C(=O)O)CC2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 2153335 NEMNQSJWPJSODF-UHFFFAOYSA-N 487.552 5.373 0 40 JKAB biogenic COc1cc2nc(-c3ccccc3)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2cc1OC 2199216 HSTGADUHKOINTC-UHFFFAOYSA-N 494.517 5.659 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C(c1ccccc1)c1ccccc1 2223740 FMKZMGKVMFKZSX-UHFFFAOYSA-N 499.558 5.187 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)Nc1cc(Cl)ccc1Cl 2226991 IAWWFVKKLNPNBX-UHFFFAOYSA-N 493.803 6.277 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(C)cc2)cc1 2230059 TZTSQNMEWNLQQE-UHFFFAOYSA-N 474.586 5.284 0 40 JKAB COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccc(C)cc3)c2)c2ccccc12 2235160 HGUHPOKYILRYLL-UHFFFAOYSA-N 452.558 5.856 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SC(=S)N3CCCCC3)n2)cc1 2288582 HUOBZPXUHYWTRE-UHFFFAOYSA-N 450.637 5.839 0 40 JKAB CCCCSc1nc2c(c(=O)n1-c1ccccc1OC)C1(CCCCC1)Cc1ccccc1-2 2292836 VEUPMWCTCSUEEB-UHFFFAOYSA-N 460.643 6.558 0 40 JKAB biogenic COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1OC 2326457 OZVCCIGGILDZOM-QHCPKHFHSA-N 498.560 5.787 0 40 JKAB c1ccc(-c2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3oc4ccccc4c3n2)cc1 2411426 VETHJUDFINBDGF-UHFFFAOYSA-N 464.525 5.094 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)n1-c1ccc(Cl)cc1 2446341 ZIQYVEKFIHTBGA-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB O=C(Nc1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccc(Cl)nc1Cl 2562193 USHJNRGMTNYYSN-UHFFFAOYSA-N 478.710 6.859 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)C(=O)Nc1ccc(Cl)cc1 2637538 UNSZSAAYWKTALT-KRWDZBQOSA-N 483.081 7.130 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)c(C)c3)n(-c3nc(-c4ccc(Cl)cc4)cs3)n2)cc1C 2733312 JMTJQLIVJPSPLY-UHFFFAOYSA-N 470.041 8.217 0 40 JKAB Cc1cc(OCc2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)ccc1Cl 2930834 RCYYJEMFSASYBC-UHFFFAOYSA-N 488.725 5.885 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](Sc1ncnc2ccccc12)c1ccccc1 3254490 JHCKWABVPQNTEN-HXUWFJFHSA-N 473.907 6.774 0 40 JKAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)cc1 3262047 IOJWZYVHNCCFDK-LLVKDONJSA-N 452.359 5.963 0 40 JKAB CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(Nc2ccccc2)s1 3278733 UPEHDBGSAWQKMN-UHFFFAOYSA-N 490.404 6.259 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)Nc1ccccc1OC(F)F 3291147 HPJQYMNLRFFHGR-UHFFFAOYSA-N 494.466 6.142 0 40 JKAB O=c1c2ccccc2c(-c2nnc(SCCOc3ccccc3Cl)o2)nn1Cc1ccccc1 3301494 VMHZYSWNOSVUKD-UHFFFAOYSA-N 490.972 5.319 0 40 JKAB COc1ccc(/C=C/C(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1OC 3345049 GLAMARZHOIMBKA-ZISLFAKRSA-N 460.961 5.800 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cc(Cl)ccc1Oc1ccccc1 3439083 KTESNWHRDXBDNQ-UHFFFAOYSA-N 468.003 6.357 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)c1ccccc1I 3619406 YYIFVPIZTXEEOW-UHFFFAOYSA-N 459.127 5.581 0 40 JKAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(Cl)cc4)o2)N3)C1 3960138 GEFLEXYPFNKKFN-LJQANCHMSA-N 457.939 5.605 0 40 JKAB CC(C)[C@]12CC[C@](C)(O1)[C@H](Oc1cccc(Cl)c1CNS(=O)(=O)c1ccc(F)cc1)C2 4110244 RQDFPMJEAUJJQG-XPWALMASSA-N 467.990 5.073 0 40 JKAB CCN(CC)CCCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 6162589 RHPYYGFQAPVOHU-UHFFFAOYSA-N 485.097 5.729 0 40 JKAB Nc1c(C(=O)Nc2cccc(Cl)c2)sc2nc(-c3ccccc3)cc(-c3ccc4c(c3)OCO4)c12 6474250 DQHFJEIPRZMVQN-UHFFFAOYSA-N 499.979 6.847 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC)sc(C)c1C 6878302 NLXPLSVZJMSKSH-UHFFFAOYSA-N 479.027 5.204 0 40 JKAB CC[C@@H](C)c1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8756243 DIABQHLHWFFQKR-IFMALSPDSA-N 471.576 6.288 0 40 JKAB Cc1ccc(C)c2sc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)nc12 8831103 SPOCLQHVYVQFPD-UHFFFAOYSA-N 466.440 6.561 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1Cl 8835273 BIAKRVNKHPHVHF-DHZHZOJOSA-N 498.460 7.105 0 40 JKAB CCC(C)(C)[C@H]1CCc2oc3cc(C)c(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3c2C1 8870410 XSVBIBITIZPKOU-FQEVSTJZSA-N 467.675 7.381 0 40 JKAB O=C1N(Cc2ccccc2)c2ccccc2[C@@]12Oc1ccccc1[C@@H]1CC(c3ccc(Cl)cc3)=NN12 9066231 PWXQWXHMGJROQV-BHBYDHKZSA-N 491.978 6.283 0 40 JKAB COc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)n1 9185021 STSNYPNPGGBSPD-UHFFFAOYSA-N 470.558 5.297 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2NC12CCCCC2 9189605 DTUWIKHENFOCNN-LJQANCHMSA-N 453.999 5.266 0 40 JKAB biogenic CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)COc1nc2ccccc2s1 9190031 BBWWDEFMIBAYFB-MHZLTWQESA-N 477.029 6.850 0 40 JKAB CCc1ccc(NCc2cc3cc(OC)c(OC)cc3n(CC(=O)Nc3cccc(C)c3)c2=O)cc1 9225283 QROKIENHJKEWJT-UHFFFAOYSA-N 485.584 5.140 0 40 JKAB C[C@H](OC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)c1ccc(Br)cc1 9244834 FLMUFWOIUYXMNW-AWEZNQCLSA-N 481.433 5.511 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc(C)cc(C)c1C(=O)Nc1cccc(Cl)c1 9250226 ZDPPALAZKULCLJ-UHFFFAOYSA-N 453.995 5.897 0 40 JKAB COc1cc(-c2nnc(SCc3cc(=O)oc4cc(C)c(C(C)C)cc34)o2)cc(OC)c1OC 9284674 HHXLCOLPCXKRGI-UHFFFAOYSA-N 482.558 5.593 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc(N2CCCCC2)cc1 9376447 XQMOQTQOSIZUII-UHFFFAOYSA-N 470.598 5.107 0 40 JKAB O=C(NCc1nnc(SCc2ccccc2)n1-c1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 9390889 SQWJPIROBIRTEQ-UHFFFAOYSA-N 493.076 6.046 0 40 JKAB Cc1cc(C)cc(C(=O)NCCn2cc(SCc3c(F)cccc3Cl)c3ccccc32)c1 9391916 VWSUSXWMUGRTKS-UHFFFAOYSA-N 467.009 6.773 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@@H](C)Oc3ccccc3F)o2)c(C)n1Cc1ccccc1 9516318 HLFVASJHEOKLAJ-GOSISDBHSA-N 465.550 5.790 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNC[C@H]1CCCO1 9601966 GIZJJZDVTCIDDL-IZZNHLLZSA-N 454.614 5.722 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(NC(=O)c3cc4ccccc4o3)c2)cc1 9631307 RXOSJIWPBWCIRF-UHFFFAOYSA-N 491.569 5.095 0 40 JKAB CCC(=O)N(c1nnc(S[C@@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)s1)C1CC1 9671649 RDRGUKOYVXRCTO-OAQYLSRUSA-N 466.632 5.532 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-n1cccc1 9707899 XDFBVEDLUVITOC-UHFFFAOYSA-N 474.373 5.104 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 9851406 IQXMGBPWEKTAQC-UHFFFAOYSA-N 476.993 6.051 0 40 JKAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@H](C(C)(C)C)C3 9860914 OGQHANAFHPGZDO-HNNXBMFYSA-N 486.659 5.262 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)c1 10059945 UZCOTMSIOPLBAI-IBGZPJMESA-N 495.587 5.617 0 40 JKAB CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 10372105 YVRKGOGHMBQKNW-UHFFFAOYSA-N 456.995 5.583 0 40 JKAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1ccccc1C(F)(F)F 10728726 FCVNTSNAHKOAKE-UHFFFAOYSA-N 450.240 5.353 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)C1C[C@@H]2CCC[C@H](C1)C2=O 11137484 JGCBXYBZVQYVKP-XSHPBHPISA-N 459.464 5.324 0 40 JKAB COC(=O)c1c(NC(=O)c2nnn(-c3ccc4noc(-c5ccccc5)c4c3)c2C)sc(C)c1C 11692864 OZMVZAPDHJGSJG-UHFFFAOYSA-N 487.541 5.101 0 40 JKAB CCc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 12194539 BKHWFTIRTVDAMI-UPVQGACJSA-N 457.788 7.452 0 40 JKAB Cc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 12475432 BYEVBBBJTXOCNP-LJAQVGFWSA-N 480.612 5.637 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(NC(=O)c2ccccc2)cc1 12496446 NWWXOXADTKJWOR-UHFFFAOYSA-N 477.977 5.119 0 40 JKAB CCc1noc([C@H](C)Sc2nnc(-c3ccccc3Cl)n2-c2cccc(C(F)(F)F)c2)n1 12521504 WXJAYYZOODZGSU-LBPRGKRZSA-N 479.915 6.405 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)[nH]c2-c2ccc(C)cc2)cc1 12541483 WHXJZUMHLZEUJK-PDAMRLRISA-N 499.724 7.174 0 40 JKAB COc1ccc2c(Cl)c(C(=O)OCC(=O)Nc3nnc(-c4ccccc4)o3)sc2c1Cl 12567376 QRCFHJCZXYAOPH-UHFFFAOYSA-N 478.313 5.062 0 40 JKAB COc1ccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)cc1OCC(C)C 12627542 CLTOHEAAAVVSSM-PCLIKHOPSA-N 462.571 5.578 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)N[C@@H]3CCOc4ccccc43)c12 12637997 HYXFCZVSXRVXOA-XMMPIXPASA-N 460.537 5.650 0 40 JKAB Cc1ccc(C)c(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)c1 12741033 JLUWHWHNCZHULX-UHFFFAOYSA-N 463.386 5.592 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1sc2nc(-c3ccco3)nc(C)c2c1C 12777848 XTERJNMDEUEVOH-UHFFFAOYSA-N 491.491 5.864 0 40 JKAB NC(=O)c1cc(-c2csc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)n2)c[nH]1 12861995 JMRWCPDWMHJYIX-UHFFFAOYSA-N 473.945 5.358 0 40 JKAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCC[C@H]1c1nc2ccccc2s1 12984708 VTNAZWKCMRUSNE-AWEZNQCLSA-N 457.802 5.238 0 40 JKAB COc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)c(OC)c1 13039768 CMPFKFSVKUEPID-INIZCTEOSA-N 497.544 5.002 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NC(c3ccccc3)c3ccccc3)c2n1 13148749 SQGPLTKGHIOMRH-UHFFFAOYSA-N 451.353 6.135 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1 13498045 XIPBRIDYDYUWMO-HHHXNRCGSA-N 492.641 5.531 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500285 VACXHENVIODUJB-DEOSSOPVSA-N 480.657 5.200 0 40 JKAB Cc1cccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)[C@H](c2nnnn2C2CCCC2)C(C)C)c1 13500521 HURWMVDSSMWAPH-NDEPHWFRSA-N 498.675 5.689 0 40 JKAB CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1NCc1ccc(Cl)cc1Cl 13562680 KHQBEKMKRLOUGR-UHFFFAOYSA-N 471.388 6.203 0 40 JKAB CCOc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@H]3c2ccc(OC)cc2)cc1OC 13571618 TUYWECAZZNMONE-NSOVKSMOSA-N 496.567 5.215 0 40 JKAB COc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@@H](c2ccccc2)C3)cc1 13575555 YHELZNNLLDIWGJ-OAQYLSRUSA-N 451.522 5.556 0 40 JKAB Cc1nn2c(C)c(C(=O)Nc3cccc(Cl)c3)nnc2c1-c1ccc(Br)cc1 13635776 NTKOMSRVUOVWKJ-UHFFFAOYSA-N 456.731 5.076 0 40 JKAB COc1ccccc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 13669904 OZKZAQGCRXQKHR-HXUWFJFHSA-N 480.630 5.065 0 40 JKAB O=C(Cn1cc(C(=O)COc2ccccc2)c2ccccc21)Nc1ccccc1C(F)(F)F 14135940 KQEXYPHCYZASEU-UHFFFAOYSA-N 452.432 5.561 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NC1CCC(C(F)(F)F)CC1 14251845 LXFGYAFYEZOZFL-LBXVMSDZSA-N 452.904 5.439 0 40 JKAB COc1c(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)cc2ccccc2c1Br 14271400 KJZRUBMAYBUWAJ-UHFFFAOYSA-N 473.436 5.184 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 14274512 DQDSFPGALYVCCK-UHFFFAOYSA-N 486.380 6.245 0 40 JKAB O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1ccc(-c2cccc(Cl)c2)o1 14275298 UZLYISKRYONVHI-UHFFFAOYSA-N 490.009 7.004 0 40 JKAB O=C(/C=C/c1cccs1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 15906462 YIBDAZBLSVXIOG-HLECSOAGSA-N 493.459 7.891 0 40 JKAB Cc1ccc(C(C)C)cc1OCCO[C@H]1OCCO[C@@H]1OCCOc1cc(C(C)C)ccc1C 16347776 PKJVSOLUUNKVCC-NSOVKSMOSA-N 472.622 5.740 0 40 JKAB CCOc1cc(CNCc2cccs2)cc(Br)c1OCc1ccc(Cl)cc1 16688453 ACYMODOBJGCROA-UHFFFAOYSA-N 466.828 6.432 0 40 JKAB COP(=O)(OC)c1nc(C(c2ccccc2)c2ccccc2)oc1NCc1ccccc1Cl 16753846 MITNHCBVFUVWLE-UHFFFAOYSA-N 482.904 6.232 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccccc2)cc1 16789091 ZYQIMVMZMICEOA-UHFFFAOYSA-N 495.023 6.755 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccc3Cl)c2-c2nc3ccccc3s2)C1 16890356 ALHQRSKWQDQYNH-ZHACJKMWSA-N 494.041 6.235 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CC(C)(C)NC2(C)C 17242868 NIYCGKTYRGUBAK-UHFFFAOYSA-N 476.598 5.177 0 40 JKAB O=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(Cl)cc1F 18258349 OFMBDHPCKCFGNX-BRRVFRNMSA-N 458.755 5.085 0 40 JKAB COc1ccccc1OCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)o1 19928553 ONDWZQCDIUNAII-UHFFFAOYSA-N 473.860 5.060 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)/C(=C/c1ccccc1Cl)c1ccccc1 20048543 ZWPWWXJBMLTABN-PTGBLXJZSA-N 489.984 5.715 0 40 JKAB COc1ccc(-c2noc(-c3cc4ccccc4o/c3=N\c3ccc(NC(C)=O)cc3)n2)cc1 20131707 FOWFAKYOCUQPPB-FVDSYPCUSA-N 452.470 5.349 0 40 JKAB CCOc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Cl)c1OCc1ccccc1Cl 20175719 ZBSQKIBFEDKFCR-UHFFFAOYSA-N 460.445 6.885 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)c4cccc5c(Br)cccc45)cc3n2)cc1 20610582 YQMRWWCYOPULJO-UHFFFAOYSA-N 485.385 6.712 0 40 JKAB CSc1cccc(NC(=O)Cn2nc3c4cc(F)ccc4n(Cc4cccc(C)c4)cc-3c2=O)c1 20937071 RFAQEGKNNNFKKC-UHFFFAOYSA-N 486.572 5.159 0 40 JKAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)c3nc4ccccc4n32)cc1 21005861 KDYOZIBQRWYDKX-AREMUKBSSA-N 477.568 5.239 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CNCc2cccc(Cl)c2)cc1 21548926 KXNOYQCMPKLATN-MUUNZHRXSA-N 483.999 5.969 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CCC2)Nc1ccc(F)cc1 21577192 UIGWFNPDSHBJAY-BMRADRMJSA-N 456.473 5.639 0 40 JKAB Cc1cccc(NC(=O)[C@H](C)SC2=Nc3ccccc3C3=N[C@H](c4ccccc4)C(=O)N23)c1 21937442 DGUZGNMLWMZNFH-HTAPYJJXSA-N 454.555 5.087 0 40 JKAB Cc1cccc(-c2noc(CN(C)S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)n2)c1 22255291 RPZGXUIOQKPORY-UHFFFAOYSA-N 469.651 6.236 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2cc(Cl)cc(Cl)c2)cc1 22277040 MHIPGIKWWBOYIZ-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 22430952 ZGWLDHBNNRMXES-UHFFFAOYSA-N 475.035 5.594 0 40 JKAB O=C(Nc1cccc(/C=C/c2ccccn2)c1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23935659 IENSEILPBUZJJM-BQYQJAHWSA-N 486.925 6.174 0 40 JKAB CCc1ccccc1N(C(C)=O)c1nc(CN2CCC[C@H](c3nc4ccccc4s3)C2)cs1 23989375 CAOMKPUIKRRAIO-FQEVSTJZSA-N 476.671 6.379 0 40 JKAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 25088739 JOEYSGIKNDRLQQ-JOCHJYFZSA-N 492.963 5.236 0 40 JKAB Cc1ccc(C(=O)N(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 27664028 ZHBMDPSIMBALPO-HXUWFJFHSA-N 477.504 5.103 0 40 JKAB Cc1ccc(-c2noc(CSc3nc4cc(-c5ccccc5)sc4c(=O)n3C)n2)cc1C 33129064 OXNUCCGWTTWNNQ-UHFFFAOYSA-N 460.584 5.621 0 40 JKAB CCCCCCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccccc3)C(=O)N=C2O)cc1Cl 33663894 SSHJHBRXFISUAZ-ATVHPVEESA-N 461.345 6.459 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)SC2=S)cc1 35039804 CIFNEOLJNYTUCD-MOSHPQCFSA-N 470.413 6.677 0 40 JKAB Cc1cccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)c3ccccc32)c1 35155740 MGWNISRSHLTTFZ-IWIPYMOSSA-N 473.598 5.047 0 40 JKAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1ccccc1OC(F)F 40050341 FHTHALCWWXXDAO-UHFFFAOYSA-N 450.485 5.007 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3cccc(OC)c3)[C@@H]2c2ccccc2Br)cc1 40485480 NLJUBBVHTRFHEO-HSZRJFAPSA-N 480.358 5.519 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(OC)cc1 44900786 TYTWAEYYRUUVQB-HSZRJFAPSA-N 472.994 5.055 0 40 JKAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)N1CCN(c2ncnc3sccc23)CC1 62376447 BFPTYBSGLQAIRM-SFHVURJKSA-N 497.974 5.149 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1cc(Cl)ccc1F 67292595 ODJZVDQJNGFMMR-IAIVQWBNSA-N 479.733 5.129 0 40 JKAB COc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)c1 67295239 NDWJGMQNCRWMIQ-NMWGTECJSA-N 456.321 5.145 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)nc(C)c1C 69525575 BNZSBNBZJZFRPF-UHFFFAOYSA-N 491.705 5.353 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 71297050 JXSVIVRDWWRQRT-SVOQGVCWSA-N 488.709 5.033 0 40 JKAB biogenic,in-vitro CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2cccnc2)[C@H]3c2ccc(OCC)cc2)cc1 96400829 IYIGHXPUIHZNBE-XLKYEKRNSA-N 481.596 6.316 0 40 JKAB COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2ccc(C)cc2)[C@H]3c2ccc(OC)cc2)cc1 96400831 YQWVHAXUEHLAOI-QCERPQJZSA-N 466.581 6.449 0 40 JKAB CC(=O)N(c1nc(/C=C2/N=C(c3ccccc3Br)OC2=O)cs1)c1c(C)cccc1C 96635170 IKFCYJYPXJSSHF-YBFXNURJSA-N 496.386 5.552 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCc2cn3cccc(C)c3n2)cc1Cl 97653168 IZFJHZINTDBJEP-NDENLUEZSA-N 495.029 6.043 0 40 JKAB CCOC(=O)c1c(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2c1CCCC2 100564164 ANZSUUBQMCNMDL-KKQCZIFWSA-N 480.468 5.866 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C1=O)Nc1ccccc1 106711928 WVLZLIDYJOOLIY-OYKKKHCWSA-N 485.540 5.504 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNc2ccc(Cl)c(Cl)c2)cc1 107027269 LGIVTGJFWXBUNT-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1 108983875 BQBLWTBJSJHOBU-MDWZMJQESA-N 490.968 5.648 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 222725561 IUEWSFYLTXFZAP-RUZDIDTESA-N 499.438 5.539 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222727171 BTBGZSVNZJBALY-GFCCVEGCSA-N 494.271 5.697 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 222789151 LYEJJMOYBJLTOP-HSZRJFAPSA-N 473.375 5.061 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 223044803 MRBWDXWKRZCHFZ-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB CC[C@@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223047579 FGUUZZAENRWZQA-AREMUKBSSA-N 476.642 5.413 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C1CCCCC1 223112598 FUKNZTPDQSITFM-DHIUTWEWSA-N 470.063 6.784 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1 223213772 IWFMLRGEMZZLOS-NDEPHWFRSA-N 472.629 5.273 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 223350555 MVWNHDNALYNFEF-IRPSRAIASA-N 470.657 5.709 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 223402882 CMXOGAFNGJOHIS-RPWUZVMVSA-N 489.984 5.866 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccc(OC)cc3)o2)cc1 223437688 MKYGHMKAZZRBSV-SVBPBHIXSA-N 485.609 5.922 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)oc1ccccc12 223481788 OQVUBQICTQCMQS-UHFFFAOYSA-N 490.968 6.073 0 40 JKAB Cc1nc(NC(=S)NCC2(c3ccccc3)CCCCC2)c(Cl)cc1Br 223990773 FPRVRELLDNDLBU-UHFFFAOYSA-N 452.849 5.994 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4c5c(cccc35)CC4)c2)CC1 224109550 SITUBYNBOOKIOF-UHFFFAOYSA-N 469.006 5.265 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)c(Cl)c3)ccc2Cl)cc1 224140872 MSCDUCJBXUDMTO-UHFFFAOYSA-N 493.412 5.220 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1Cl 224238503 LJWAEHVLDNLZSH-SANMLTNESA-N 497.466 6.092 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 224287320 UQDRWJODHPZNOK-SANMLTNESA-N 463.021 5.357 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 224359645 CVVCNLPUYYGKNW-MUUNZHRXSA-N 490.619 5.494 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccccc1C 224374665 GRKKWMYFLSMROR-UHFFFAOYSA-N 467.565 6.804 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 224390903 ZZAXKSIVTSEWDF-VWLOTQADSA-N 478.633 5.473 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 224427423 UJCFAHWSJVCSGL-QFIPXVFZSA-N 465.421 5.439 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2c(F)cccc2Cl)c1 224654372 SDCUPDSIUWUABU-HMAPJEAMSA-N 472.969 5.201 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc(C)c1C)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224815411 GBDBHZBJVDSSCK-GDLZYMKVSA-N 498.667 5.690 0 40 JKAB Cc1ccc(CN(C(=O)CCSCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224839873 DVEHTHCGGUGXDV-MUUNZHRXSA-N 488.697 5.783 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224842085 GEMMVCMJPQEYDC-NDEPHWFRSA-N 472.604 5.376 0 40 JKAB CCCC[C@H](CC)CNC(=O)CCCN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 224931859 APIGZHMYKOJDCI-AWEZNQCLSA-N 471.878 5.526 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224973799 GVXCYOAKDWFONC-NRFANRHFSA-N 450.623 5.056 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 225169575 KWRYSMCOGKJEJX-HSZRJFAPSA-N 486.631 6.214 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 225221792 OMNAWTLDASUOFY-LJQANCHMSA-N 471.439 5.166 0 40 JKAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)c3cccc(C(F)(F)F)c3)cs2)cc1 225250918 IBPCYNSTYQDARO-XDHOZWIPSA-N 477.533 6.102 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 225393191 GSFZRIVBMDOIHW-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1Cl 225571339 MGIAQZRHBNOYSZ-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1OCC 225672766 AVJBCMJESBRHBM-HXUWFJFHSA-N 489.056 5.260 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)c1 225682764 ZIKHVGFLPMEBBC-VSGBNLITSA-N 495.652 5.490 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1 225691010 CSWQSGMXVWLOKK-UUOWRZLLSA-N 477.476 6.211 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 225694463 CNXRHYPBGLJFJR-XMSQKQJNSA-N 479.448 5.711 0 40 JKAB O=C(NCCSCc1c(F)cccc1Cl)c1cccc(OCc2ccccc2Cl)c1 225777092 ZOFUHZSNCWQOLJ-UHFFFAOYSA-N 464.389 6.375 0 40 JKAB CC(C)O[C@@H]1CCCC[C@@H]1OC(=O)NCCCCCCNC(=O)O[C@H]1CCCC[C@H]1OC(C)C 250595656 ZTDMMRNZJKKLCG-LWSSLDFYSA-N 484.678 5.472 0 40 JKAB CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc21 252079205 FBRKYRSUSJWLHH-DHTSOJEISA-N 478.633 5.102 0 40 JKAB biogenic,in-vitro Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1 252532879 FKEOINKILZMNPP-UHFFFAOYSA-N 489.000 6.636 0 40 JKAB C[C@]12CC[C@H](OC(=O)c3ccccc3)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](OC(=O)c3ccccc3)CC[C@H]12 253498499 WXPROVOMHYNFTO-PWHCOSJJSA-N 498.663 7.400 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CN6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 253498667 JOQMJOQWYFDNSH-AKYKRUBPSA-N 457.699 5.938 0 40 JKAB biogenic CCCOc1ccc(-c2nc3sc(=Cc4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3n2)cc1 254487144 ZHHYLSJKEDUYLY-UHFFFAOYSA-N 463.946 5.068 0 40 JKAB Cc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 260723099 WUJXMXUXZWREFE-LJQANCHMSA-N 472.102 6.006 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1C 408546401 SCBFNKYRUKKUBO-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(C)c2)cc1C 408674910 MEHUFBDUZSLJIY-UHFFFAOYSA-N 472.994 5.392 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1Cl 408674951 FJPUAHXUFVUUJB-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 408680945 UJVPPDKKHYPGMQ-JOCHJYFZSA-N 458.967 5.245 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)cc1 408689588 YRFAUUWKQPBTOU-JOCHJYFZSA-N 467.801 6.743 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(Cl)cc2)c1 408694665 LNOYCURNAUSFAD-UHFFFAOYSA-N 480.955 6.941 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)c(C)c1 408696264 YXBHALRLIFINJG-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccccc3OCc3ccc4ccccc4c3)S2)cc1 408772558 NALVNXWVKSBMMI-HDFSHUSISA-N 466.606 6.581 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 409020040 LQDGITHDNXIZOL-PCLIKHOPSA-N 498.966 6.568 0 40 JKAB O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1 409052976 FULPCLGFQMUONF-UHFFFAOYSA-N 497.831 5.154 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)c2ccccc21 409110407 VWLLZLZTGCDEQA-JCMHNJIXSA-N 466.350 6.464 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)cc1 409120765 TUAJRXAQAZTMDS-UHFFFAOYSA-N 460.343 6.187 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409135215 XQHYSBDESGJUBL-IFYYMMSRSA-N 473.414 6.998 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(F)(F)F)cc3)C2=O)c1 409160005 OYSIYCXDUGJGSF-SXGWCWSVSA-N 452.479 5.102 0 40 JKAB CCOc1cc(C(=S)N2CCc3ccccc3C2)ccc1OCc1ccc(Cl)cc1Cl 409198346 DIOPDMGDZBPHAW-UHFFFAOYSA-N 472.437 6.705 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1c1cccc(Cl)c1 409200206 HLRIKLVCEVXELC-FSJBWODESA-N 479.388 7.237 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCc3ccccc3)C2=O)ccc1Oc1nc(Cl)ncc1F 409210613 KGVQEXGPJQQXAM-DEDYPNTBSA-N 499.951 5.739 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\NC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)cc2)cc1 409230210 CKULFQJNBSKUBZ-HMAPJEAMSA-N 477.973 5.331 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccc(I)cc3C)cc2)cc1 409410943 AYQYCMIWXIXRMT-UHFFFAOYSA-N 473.379 6.453 0 40 JKAB O=C(c1cc2ccccc2cc1O)N1CCC[C@@]2(CCCN2Cc2cc(F)ccc2F)CC1 585100438 XFFGBFNMHBPGTK-HHHXNRCGSA-N 450.529 5.485 0 40 JKAB CCC(C)(C)c1ccc(OCc2nc(C(C)C)c(-c3cccc(Cl)c3)cc2C(=O)O)cc1 585264995 AVPKJLVMWXWGLP-UHFFFAOYSA-N 451.994 7.490 0 40 JKAB COC(=O)c1cnc(N2CCC[C@@H]2COc2ccc(Cl)cc2)nc1CCc1ccccc1C 585266567 GZWSODBNXQUCLA-OAQYLSRUSA-N 465.981 5.058 0 40 JKAB C[C@]1(Cc2ccccc2Cl)CCc2cc(C(=O)N(CC(=O)O)Cc3ccccc3Cl)ccc2O1 585267755 XIKVJIGGRYWXQT-HHHXNRCGSA-N 498.406 6.047 0 40 JKAB CSCCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1 609017646 VXWOCZPDEBISOF-VWLOTQADSA-N 492.044 5.707 0 40 JKAB CCCN1CCCCCCN(C(=O)c2ccc(O)nc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582440 ZYLGZGKLFAQLQH-NOZRDPDXSA-N 479.621 5.046 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2-c2ccccc2)cc1 648195 UWPDMBWEOYDMQE-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)cc1 686654 YDEYUYTUOOWBLU-UHFFFAOYSA-N 466.588 5.626 0 40 JKAB COc1ccc(-n2c(COc3cccc4ccccc34)nnc2SCC(=O)N2CCCCC2)cc1 924685 JWMRRLVWNJMNHL-UHFFFAOYSA-N 488.613 5.113 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2sc3nc4c(c(-c5ccccc5)c3c2N)CCCC4)cc1 1103137 VLLTWQSACOKDKP-UHFFFAOYSA-N 456.571 5.635 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2c1 1321471 PCOQVDVPUVQRPZ-UHFFFAOYSA-N 450.623 5.769 0 40 JKAB biogenic COc1ccc(CN(CC[C@H](c2ccc(OC(C)C)cc2)c2ccccc2OC)C(C)=O)cc1 1322686 HTYLNQBFAPPYEB-HHHXNRCGSA-N 461.602 6.062 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1cc(C)cc(C)c1 1331969 MIPUZHQOPRGBMP-MHZLTWQESA-N 498.558 5.658 0 40 JKAB CCOc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccc(C)cc2)C(=O)c2cnccn2)cc1 1333163 UVTQQYRKQCIHJV-HHHXNRCGSA-N 498.558 5.345 0 40 JKAB CC(=O)c1ccc(N2CCN(c3c4c(nc5cc(-c6cccc(C)c6)nn35)CCCC4)CC2)cc1 1341598 VWFCKRHCCMDKCO-UHFFFAOYSA-N 465.601 5.113 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)C[C@@H](C)CC5)c1 1376530 VDCNXPMCFBCILY-AWEZNQCLSA-N 493.658 5.521 0 40 JKAB Cc1oc(-c2cccs2)nc1CCOc1ccc(C[C@H]2SC(=O)NC2=O)c2sccc12 1547192 MZRQLASUMBMPRS-GOSISDBHSA-N 470.597 5.442 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)SC4)cc1 1760291 MOYSZDHXCFENDW-UHFFFAOYSA-N 492.691 6.299 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1 1859037 OZBFMHYUUANQMA-DHZHZOJOSA-N 489.358 7.615 0 40 JKAB Cc1ccccc1NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCC2 2054461 YZCJJXREEXWYNG-UHFFFAOYSA-N 469.404 6.202 0 40 JKAB CCc1ccc(NC2=C[C@H](c3ccc(Br)cc3)N(c3ccc(CC)cc3)C2=O)cc1 2058701 XMFJHEHEFNPSRE-RUZDIDTESA-N 461.403 6.658 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc1 2069732 UFPCDBOJKNTZFX-UHFFFAOYSA-N 456.929 6.520 0 40 JKAB CCCOc1c(Br)cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1OC 2081606 NUCJNTORYXSVDL-CPNJWEJPSA-N 472.379 5.889 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 2217538 JIUIHEMSMYKNDO-SANMLTNESA-N 483.564 5.605 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1 2245076 IZTZYBZRKBGMES-ZEQRLZLVSA-N 489.000 5.844 0 40 JKAB COc1ccc([C@@H](Nc2ccccc2)[P@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)cc1 2373967 LFBBNQVVNHIPFV-XYFQYJLHSA-N 452.535 6.148 0 40 JKAB CCC(CC)COC(=O)c1c(N)n(-c2ccc(OC)c(Cl)c2)c2nc3ccccc3nc12 2375865 FNHCCYJKZQLKCE-UHFFFAOYSA-N 452.942 5.411 0 40 JKAB CCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(OC)c(OC)c1 2393867 OJQHWCLDVMBFBF-UBOZLPQGSA-N 468.534 5.911 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1C 2623355 SJZHOJWKBMRHHN-KRWDZBQOSA-N 479.577 5.126 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccccc4C)nnc23)cc1 2652179 NHYNCBJGLVBMDF-GOSISDBHSA-N 497.624 5.586 0 40 JKAB COc1ccccc1NC(=O)CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1 2721723 MUHPWGGOZMDSIZ-UHFFFAOYSA-N 498.557 5.053 0 40 JKAB Cc1ccc(NCC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)c(C)c1 2887749 DWHUBCPQUWAGMK-UHFFFAOYSA-N 453.917 6.074 0 40 JKAB O=C(Nc1ccc(Br)c2ccccc12)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3216724 PPYARKIWROFUSC-UHFFFAOYSA-N 492.350 5.232 0 40 JKAB COc1ccccc1C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1cc(C)ccc1OC 3326274 QMWSTXUKHDWEMC-UHFFFAOYSA-N 480.611 5.365 0 40 JKAB CCC(CC)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1 3327189 UAHHHAJGYTUYRB-UHFFFAOYSA-N 473.598 5.575 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1cc(-c2cccc(Br)c2)nc2ccccc12 3330357 FHOBRWABBIZSOC-UHFFFAOYSA-N 451.751 6.248 0 40 JKAB COc1ccc(-n2c(SCc3nc4ccsc4c(=O)[nH]3)nnc2-c2ccc(Cl)cc2)cc1 3336065 QNPFINVAHKQMSW-UHFFFAOYSA-N 481.990 5.187 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1cccc(Oc2ccccc2)c1 3371574 UEKCZNVNWMHTKW-UHFFFAOYSA-N 468.538 6.050 0 40 JKAB COc1ccc(NC(C)=O)cc1N[C@@H](C)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 3406434 ZLEKBBOBSLDPPV-INIZCTEOSA-N 474.586 5.678 0 40 JKAB S=C(c1cc(Br)c(OCc2ccccc2)c(Br)c1)N1CCCCC1 3664217 CCUFYRSCZVWESL-UHFFFAOYSA-N 469.242 5.952 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1 3884682 FAYJGQSXLTYDBI-XDJHFCHBSA-N 467.550 6.173 0 40 JKAB CCCCC[C@@H]1S[C@H]1C[C@H]1S[C@H]1CCCCCCCC(=O)N(CCCC)CCCC 4984480 AXEFJBDKCMKRTK-OJJQZRKESA-N 455.818 8.084 0 40 JKAB CCCCNS(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(Cl)cc1)n2CCCC 6132310 AODOXNZTNOOCFW-UHFFFAOYSA-N 466.072 5.861 0 40 JKAB Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCCC3)N3CCCc4ccccc43)c(=O)[nH]c2c1 6193743 ZOJRDAYSAQHGNP-AREMUKBSSA-N 468.605 5.179 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nnc2-c2ccc(Cl)cc2)cc1 6280006 XJIZVBJESJTUTJ-UHFFFAOYSA-N 475.017 5.968 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=S)Nc2ccc(OC)cc2)cc1 6282019 CSHWCADBFSPMKN-UHFFFAOYSA-N 473.598 5.253 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccc(Cl)c2)[C@@H]3c2ccc(OC)cc2)cc1 8431655 BVUWWCYWGOARFJ-FLRROLIZSA-N 486.999 6.794 0 40 JKAB Clc1ccc(-c2csc(N3N=C(c4ccc5c(c4)CCCC5)C[C@@H]3c3ccccc3)n2)cc1 8720938 MIQSHTHKGGYUTE-HHHXNRCGSA-N 470.041 7.698 0 40 JKAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C 8789082 IQWDZXKZGAIZNS-FJOUDYAESA-N 483.737 6.578 0 40 JKAB biogenic COc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)ccc1NC(=O)c1ccccc1Cl 8832328 HFFYDMIKRSOZQB-UHFFFAOYSA-N 473.356 6.050 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4c(OC)cccc4OC)ccc3o2)cc1Cl 8833041 FEFZSHMNCCCPEL-UHFFFAOYSA-N 497.960 5.301 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N[C@H](c3ccc(C)cc3)c3cccs3)o2)cc1OC 8852872 WYZUKWZNOIAMBG-JOCHJYFZSA-N 481.599 5.122 0 40 JKAB O=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 8856660 LIPXMPPTCXDNPF-RUZDIDTESA-N 461.993 5.565 0 40 JKAB Cc1cc2oc(C(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)cc(=O)c2cc1C 8868939 CFRUBOMOQNMQNZ-UHFFFAOYSA-N 486.911 6.314 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2cc(C)ccc2C)CC1=O 8871296 MZADRQUIXLDYGR-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB CCOc1ccc(-c2cc(OCC)c3c(C)oc(C)c3/c(=N/c3ccc(OC)cc3OC)c2)cc1 9046227 OIMYLHHPIUWTES-QCWLDUFUSA-N 473.569 6.764 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1 9114423 MJFBVTBKXIGUIZ-UHFFFAOYSA-N 486.622 5.285 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 9118988 IDVSQLFXUZAWFM-GOSISDBHSA-N 456.583 5.010 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)cc1Cl 9266647 JXJQZRKCQFBSGA-UHFFFAOYSA-N 489.384 5.633 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c(C)c1 9295295 CYYLKJKXMFHNMI-DNQXCXABSA-N 489.576 5.011 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9295369 BMPOQFYZKXMUDR-XZOQPEGZSA-N 492.004 5.217 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(OC)cc1 9307676 HGQDCSQRTFHXLR-UHFFFAOYSA-N 488.613 5.553 0 40 JKAB C[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 9470326 WRXXINAVCRLNQK-OAHLLOKOSA-N 476.433 5.289 0 40 JKAB CSc1nc(NCCc2ccccc2)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4 9479964 AEQOUIMVRLYPIC-UHFFFAOYSA-N 458.612 6.365 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(Cl)c(Cl)c3)ccc2OC)cc1 9508115 BJZLOBWJPAASNW-UHFFFAOYSA-N 495.384 5.454 0 40 JKAB COc1ccc(-c2cc3ccccc3n2C[C@H](O)Cn2c(Cc3ccccc3)nc3ccccc32)cc1 9556275 VENREUPGBICHPA-SANMLTNESA-N 487.603 6.319 0 40 JKAB O=c1cc(CSc2nnc(-c3ccc(F)cc3)c3ccccc23)nc2ccc(Br)cn12 9634006 RVOAMBMTJKJJGT-UHFFFAOYSA-N 493.361 5.499 0 40 JKAB O=C(O)c1cc(N(Cc2cccc3ccccc23)C(=O)c2ccccc2)ccc1N1CCOCC1 9891855 XXGKYKNEPYVEOT-UHFFFAOYSA-N 466.537 5.222 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 9968864 MLHLVLXRZOHQNQ-AREMUKBSSA-N 497.085 5.777 0 40 JKAB CCN(CC)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2ccc(OC)cc2s1 10066407 LARGKOTXUXMRBA-UHFFFAOYSA-N 487.625 5.525 0 40 JKAB O=C(CSc1nnc(NC(=O)c2c(F)cccc2Cl)s1)Nc1ccccc1C(F)(F)F 11667533 DMXMTSKXCCPILC-UHFFFAOYSA-N 490.891 5.333 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)o4)=NN23)cc1 12195019 PBPXOSNSMKZQLG-RDGATRHJSA-N 481.390 6.772 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2ccco2)cc1 12478655 ZULVZYKGOQCSNW-AREMUKBSSA-N 460.574 5.163 0 40 JKAB O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1oc2ccccc2c1COc1ccccc1 12543048 GKVNTTFBLQVVTB-UHFFFAOYSA-N 489.612 6.663 0 40 JKAB COc1cc(C=O)ccc1O[P@@](=Nc1ccccc1C(F)(F)F)(c1ccncc1)C(C)(C)C 12559827 GRONTVIFHYBWKK-XIFFEERXSA-N 476.435 6.872 0 40 JKAB Cc1cccc(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nnc2-c2c[nH]c3ccccc23)c1 12590530 PCAFNCWJAGZIQR-UHFFFAOYSA-N 481.625 6.258 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1OC 12704207 MNEBDOCRSRJLAO-VWLOTQADSA-N 478.614 5.208 0 40 JKAB Cc1ccc(C(=O)CCC(=O)CCC(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)s1 12981824 YMCWDOJDNUXMSH-UHFFFAOYSA-N 477.582 5.141 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COc1ccc(Cl)c(C)c1)CC2 13039707 JAZBKLXZJOODCJ-SANMLTNESA-N 451.950 5.219 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)CCCSc1nc2ccccc2s1 13068549 GXYANTTZQLYCOK-CYBMUJFWSA-N 464.996 5.401 0 40 JKAB CCCCCn1c(SCC(=O)c2ccc(Cl)s2)nc2sc3c(c2c1=O)CCCC3 13110040 OAOVHEYBGMRMHR-UHFFFAOYSA-N 467.081 6.217 0 40 JKAB Clc1ccccc1OCc1nnc(SCc2csc(-c3ccsc3)n2)n1C1CC1 13128714 WDGWIYVNYKSOCR-UHFFFAOYSA-N 461.037 6.323 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494778 CUHNKZOOZAAMHF-RUZDIDTESA-N 472.637 5.430 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccco2)N(CCc2ccccc2)C(=O)Cc2cccs2)cc1 13505921 VPNKMHWOQLCMLK-MHZLTWQESA-N 488.609 5.021 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13682305 HGHJSDKJDOQJSL-QGZVFWFLSA-N 469.434 5.045 0 40 JKAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 13879596 IIOJSPCJNRMLNM-UHFFFAOYSA-N 498.958 5.897 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 13937362 LNUPLKZJZKJAHN-UHFFFAOYSA-N 466.415 5.912 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1ccc(OCc2ccccc2)cc1 14278290 UFOJZDVXXBCRHL-UHFFFAOYSA-N 496.566 7.993 0 40 JKAB COc1c(C(=O)Nn2c(C)nnc2SCc2ccccc2)cc2ccccc2c1Br 14279044 RRIACTLRCUIHAQ-UHFFFAOYSA-N 483.391 5.187 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)cc1 14399889 OVGAHJROLIXPRR-IBGZPJMESA-N 496.629 5.508 0 40 JKAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 14401787 MOHVZCILBGTIMX-SFHVURJKSA-N 452.576 5.191 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccc(Cl)cc2C)cc1 14411203 RWTLQHKVVGEPCH-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(F)cc3)o1)Nc1ccccc1-2 15015459 LGLGRLFLXCQYSH-XMMPIXPASA-N 476.577 7.113 0 40 JKAB O=C(CSC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)Nc1ccccc1Cl 15783469 KMFCPYKITQDCBN-NRFANRHFSA-N 460.946 5.043 0 40 JKAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1cccc(Cl)c1C 16065349 WLESRRFGOVOVFL-GDBMZVCRSA-N 493.004 5.285 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 16478947 NINITWKNQXFIOZ-UHFFFAOYSA-N 498.648 5.149 0 40 JKAB O=C(CSc1nc(-c2cc3ccccc3oc2=O)cs1)Nc1ccc(Cl)cc1Cl 16525652 VIYWKCODBHJECL-UHFFFAOYSA-N 463.367 5.954 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2OC)cc1 16639181 BKOOOYHDBHQWNB-UHFFFAOYSA-N 475.570 5.809 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12 16807629 BDQKMRAJNLDZLK-UHFFFAOYSA-N 482.533 5.064 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2)C1 17244700 IZOVOPMUYYEMRI-OALUTQOASA-N 488.613 5.149 0 40 JKAB c1ccc(-c2nnc(SCc3cc(-c4ccco4)on3)n2Cc2ccc3c(c2)OCO3)cc1 18951611 HHWSBGPYENACBW-UHFFFAOYSA-N 458.499 5.262 0 40 JKAB O=C(c1ccccc1N1CCCC1=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 19625320 ISDFJDIVHCIQTQ-MHZLTWQESA-N 474.004 5.014 0 40 JKAB Cc1ccc(C)c(N2CCN([C@H](c3ccc4ncccc4c3)c3nnnn3C3CCCCC3)CC2)c1 20098447 NTNWWGYIIJQCBX-MUUNZHRXSA-N 481.648 5.255 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2ccc(Br)cc2)cc1 20152196 LVAHFUGQQATGTI-UHFFFAOYSA-N 484.463 6.381 0 40 JKAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(SCCc5ccccc5)ncnc4c23)CO1 20462234 BQPUUFLBCCCACY-UHFFFAOYSA-N 476.671 6.026 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@H](CC)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 20483497 LMNGNXIBVMBJKV-XMMPIXPASA-N 480.630 5.165 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1ccccc1F 22110212 UDZKWJKPBYLJCP-UHFFFAOYSA-N 470.957 5.731 0 40 JKAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 22431894 MZNKYTDPSUHFHI-LJQANCHMSA-N 487.021 5.038 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(Cl)c3N3CCOCC3)o2)cc1Cl 22563888 XIHUZMLPUKZSDL-CSKARUKUSA-N 457.357 6.050 0 40 JKAB CC(C)N(C(=O)COC(=O)c1cccnc1SC(F)F)c1ccc(Nc2ccccc2)cc1 23078850 GTUCWKHUHZPUPV-UHFFFAOYSA-N 471.529 5.738 0 40 JKAB CC(C)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1 27095166 DSDDAZVMBQIMGF-XQNWCSQWSA-N 480.608 5.581 0 40 JKAB Cn1ccnc1[C@@H](NC[C@@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Cl)cc1 28656083 TWZWZDQMGRXNGP-RPBOFIJWSA-N 497.973 5.198 0 40 JKAB CCc1cccc(C)c1NC(=O)CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(OC)cc1 29460426 WMNAZLAYFYVPQM-SANMLTNESA-N 469.585 5.663 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(F)ccc12)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 32095632 YCMOQDCIWCQKSE-UIOOFZCWSA-N 477.967 5.493 0 40 JKAB O=C(c1cccc(OCc2ccccc2)c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 32768993 VDSSMFRVAWJZAV-UHFFFAOYSA-N 455.480 5.032 0 40 JKAB CCc1ccc(-c2nc(CS[C@@H](C)C(=O)NCc3ccc(OC)c(OC)c3)cs2)cc1 32779095 JFXAUAGEDKCXFG-INIZCTEOSA-N 456.633 5.328 0 40 JKAB C[C@@H](SCc1nc(-c2ccccc2Cl)no1)C(=O)Nc1ccc(Br)cc1F 32779119 RCLLQLSRQAGVGQ-SNVBAGLBSA-N 470.751 5.552 0 40 JKAB Cc1ccc(-n2nc3cc(C)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1 33546595 BAVOSZHQGGBXDG-UHFFFAOYSA-N 467.381 6.811 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1cccc(Cl)c1 33733112 ISAPXHLPRFNPAD-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CC(=O)Nc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)cc1 35042929 PWLXFBCBXABDSR-JAIQZWGSSA-N 472.353 6.294 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(NC(=O)c4cccs4)c3)o2)cc1C 35131941 NCJFMXVDSPRCPC-UHFFFAOYSA-N 475.595 6.004 0 40 JKAB CCc1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 35271619 PRCOAHCUXOUSIS-UHFFFAOYSA-N 467.978 5.047 0 40 JKAB COc1cccc(Cn2cnc3c4cc(F)ccc4n(Cc4ccc(Br)cc4)c3c2=O)c1 35400466 SOUXOZFZNFADTR-UHFFFAOYSA-N 492.348 5.358 0 40 JKAB O=S(=O)(O)CCC[n+]1c2c(c(-c3ccccc3)c3cc(Cl)ccc31)-c1ccccc1C2 35655306 UQXBLFIBOINROR-UHFFFAOYSA-O 450.967 5.297 0 40 JKAB CC(C)(C)c1ccc([C@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCCC2)cc1 35671567 KZJYYBDNJFZZAB-SFHVURJKSA-N 482.675 5.027 0 40 JKAB C(=C/[C@H](Sc1ccccc1)c1ccccc1)\NNC1=N[C@@H](c2ccccc2)C(c2ccccc2)=NN1 38208345 HDKXFUMPAGMDHU-FUQGMWBZSA-N 489.648 6.233 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)c2ccccc2)cc1 38757154 WARXKFFHJBGNLB-HHHXNRCGSA-N 470.594 5.624 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3nc(SCC(=O)NC[C@H]4CCCO4)sc3c2)cc1 59474868 LXPXINWIHYYXEV-LJQANCHMSA-N 483.659 5.233 0 40 JKAB Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)NCCC4=CCCCC4)CC3)n2)cc1 65130814 OISCDAZXUWPNSU-UHFFFAOYSA-N 471.605 5.330 0 40 JKAB Cc1c(C(=O)Nc2cccc(Cl)c2)sc2[nH]c(=S)n(CCc3ccccc3)c(=O)c12 67334671 QYRNJCFHTLDXFT-UHFFFAOYSA-N 455.992 5.577 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@H]([C@]4(C)CCC(=O)O4)CC[C@]23C)C1(C)C 96023832 CKGAIIJMVWESST-LKJFLBAOSA-N 458.683 6.699 0 40 JKAB biogenic,in-vitro CC1(C)CC[C@]23CC[C@@]4(C)[C@H](CC[C@@H]5[C@]4(C)CC[C@H]4C(C)(C)C(=O)CC[C@]54C)[C@@H]2[C@@H]1OC3=O 100250238 NJVHLJAPSJFFSB-QSCFNAJHSA-N 454.695 6.972 0 40 JKAB Cc1c(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)ccc2c3c(c(=O)oc12)CC[C@@H](C)C3 101341813 BHZVQLJALBKZER-QRQLOZEOSA-N 483.605 5.463 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H](C(=O)c3cccs3)N3C=Cc4ccccc4[C@H]3[C@@H]2C1=O 101359128 VWVZIQITDHHUGW-LUKWVAJMSA-N 474.969 5.108 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)C1 101417768 QMHAJIIOPXFYHB-UQBPGWFLSA-N 472.724 5.955 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 102706546 COTZMDSNSBKJSY-DSITVLBTSA-N 489.358 6.198 0 40 JKAB CC(C)(C)c1ccc(OCCOc2ccccc2/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1 106681428 IDXPVHSWJKHXJS-XHPQRKPJSA-N 487.621 6.678 0 40 JKAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)c(OC)c1 135682462 YCKZIYVRIPZFNG-RJGXRXQPSA-N 499.350 5.062 0 40 JKAB Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@H]1[C@H]3CC[C@H](C3)[C@H]1S2 169679612 HEFWBRVSCFCCMX-XVUVWMAZSA-N 497.085 6.163 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3c(OCc4ccccc4)ccc4ccccc34)C2=O)c1 214588709 JVOQWYQVZUBAOR-WPWMEQJKSA-N 465.574 6.964 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222671895 RKRSRVIMAMHOOH-MHZLTWQESA-N 477.048 5.603 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 222854912 GAACCBZKPKYXPR-MRXNPFEDSA-N 451.007 5.044 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222881074 FETLDLMMOPRABQ-RUZDIDTESA-N 452.639 5.257 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1 223242280 CUWDYRCETDTNSX-LJQANCHMSA-N 473.853 5.433 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1C(C)C 223301093 RTQVUUDDSUJTMU-NRFANRHFSA-N 494.657 6.036 0 40 JKAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223491297 FBHOSJMVXGVCGQ-MHZLTWQESA-N 456.517 5.048 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223629033 OXKJTGRQKPGTSB-OAQYLSRUSA-N 465.421 5.267 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223673698 OYWFXFYSTXSUHK-OAQYLSRUSA-N 465.421 5.267 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223826117 SDJKRGYBCYYUCT-GOSISDBHSA-N 493.500 6.342 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223849218 DUEJPNCKBQGLTD-GOTSBHOMSA-N 464.953 5.548 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(OC)cc1 223855614 GUKOPFITJJQVJT-JOCHJYFZSA-N 481.420 5.105 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)oc3ccccc34)ccc2C)cc1C 223948513 JPJAJCJTZUKZQR-UHFFFAOYSA-N 484.577 6.564 0 40 JKAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OCCOC)c(Cl)c2)c1C 224049068 CSANGZIULORDFT-ZEQRLZLVSA-N 485.053 5.376 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 224049149 YNNOMJPSBDJKDE-MRXNPFEDSA-N 451.007 5.044 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224216838 TXTNXKSEDSBOOW-MHZLTWQESA-N 486.656 5.545 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 224379922 RXOWMNSXGKIVDT-CLJLJLNGSA-N 457.574 6.781 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1cccc(C)c1 224385148 GZLSZVKMCQUSHP-UHFFFAOYSA-N 463.883 6.897 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 224440416 BIVMWSLYNFRRMV-OAQYLSRUSA-N 483.461 5.179 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(C)cc2)cc1COc1ccc(-c2ccccc2)cc1 224551544 FOPNRVCMRNKAIB-UHFFFAOYSA-N 451.566 6.570 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 224631920 PYYCPTDVBONNDF-RUZDIDTESA-N 454.680 5.425 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C)ccc2C)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224800241 SLIROONUCYYERA-UHFFFAOYSA-N 470.566 5.060 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224846828 CKSULVKBLYVXDR-SXOMAYOGSA-N 499.640 5.133 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)ccc1F 224910239 BNONRIRGUBTDHH-RPWUZVMVSA-N 463.965 6.620 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1C 225148637 PAIQIKUBVRIVQG-NHCUHLMSSA-N 457.024 5.631 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 225158083 XWDFEFYPZBPSTA-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N[C@@H](C)C(C)C)cc1 225194999 BKSKTDLHKMBUEY-FQEVSTJZSA-N 485.049 5.818 0 40 JKAB Cc1nc(-c2cccc(NC(=S)N[C@H](CC(=O)O)c3ccc(Cl)cc3Cl)c2)cs1 225219370 HALHQYYMVNNNPQ-QGZVFWFLSA-N 466.415 5.928 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1 225229549 DQQYUFQUCVHIOH-CLJLJLNGSA-N 489.645 5.150 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225275149 RGJGRWRJCMUNQC-MHZLTWQESA-N 460.593 5.681 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1C 225275386 ZVTPGMIJZROOQJ-XMMPIXPASA-N 475.460 6.101 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 225279429 RYUSVWRDTVPCEE-ROUUACIJSA-N 481.489 5.867 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 225282243 XMSWGFYFFLHSOX-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225311788 VQLMMFMDMBLIFF-ZIAGYGMSSA-N 473.803 5.660 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 225364708 GXSCFMNUQHZLDN-JOCHJYFZSA-N 481.033 5.055 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225420169 DJVIGISDDJPYTN-QFIPXVFZSA-N 497.488 5.569 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 225749458 AQIRYJAZYJJCFU-BTYIYWSLSA-N 453.385 5.397 0 40 JKAB CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 245377358 JZFSMVXQUWRSIW-BYYVOJIASA-N 456.711 7.234 0 40 JKAB biogenic,in-vitro CCCOc1ccc(-c2nc3sc(=Cc4ccc(-c5cccc(C(F)(F)F)c5)o4)c(=O)n3n2)cc1 254410547 WBOQOXPFNUWOBX-UHFFFAOYSA-N 497.498 5.433 0 40 JKAB CCC(CC)C(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)C1 257312682 UPBVOYHVLNWKGX-MUUNZHRXSA-N 450.623 5.159 0 40 JKAB O=C(c1ccc2[nH]cnc2c1)N1CCC(c2cccc(-c3cccc(C(F)(F)F)c3)n2)CC1 257314129 UVLAIDOEGDHYAM-UHFFFAOYSA-N 450.464 5.664 0 40 JKAB O=C(c1ccc(Cn2cccn2)cc1)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257325824 WUOIZISGGRADFR-QHCPKHFHSA-N 479.506 5.708 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1NC(=O)c1cccc(Cl)c1 408558179 IRIPAMFMTIQIMB-UHFFFAOYSA-N 477.007 5.514 0 40 JKAB CCc1s/c(=N\C(=O)c2ccc(OC)c(Br)c2)n(CC)c1-c1ccc(F)cc1 408562124 MXIQIZPKJYHMCI-FLFQWRMESA-N 463.372 5.450 0 40 JKAB O=C(COc1ccc(C2SCCS2)cc1)Nc1ccc(Oc2cccc(Cl)c2)cc1 408568483 JQWZKSYSUPCNER-UHFFFAOYSA-N 458.004 6.628 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 408574334 HDMBRRNYEGMYKO-HHHXNRCGSA-N 488.609 5.670 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3)cc2)cc1 408640127 HJNXLCUJNYLOLE-MRXNPFEDSA-N 455.341 6.086 0 40 JKAB O=C(COC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1 408696884 FREKGTPELYPWLX-UHFFFAOYSA-N 470.287 5.420 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2cc(Cl)ccc2C)n1 408697564 HWIRCQKXQPEGQA-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 408698444 PILWCCICJQCABU-UHFFFAOYSA-N 487.332 6.241 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc2c(c1)OCO2 408817977 XIDOPMDGFRABBS-OYKKKHCWSA-N 475.522 5.634 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccccc3)N2[C@@H]1c1cccc(Br)c1 408992246 SNTHQVNRALREGG-HXUWFJFHSA-N 455.377 5.744 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C(=O)N1Cc1ccccc1F 409099738 TVEQNHDAINIVSH-CIAFOILYSA-N 499.311 5.399 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Cl)c1O[C@H](C)CC 409122644 AMXKWXJMSUXAJN-OOWUWCJESA-N 452.016 6.533 0 40 JKAB COc1ccc(C(=O)[C@@H](OC(=O)c2cccc(I)c2)c2ccccc2)cc1 409174705 UGFKOFIVUAFQHV-NRFANRHFSA-N 472.278 5.081 0 40 JKAB O=C1S/C(=C/c2cccn2-c2ccc(Br)cc2)C(=O)N1c1cccc(Cl)c1 409201424 MPQWXACFYKJVIZ-LDADJPATSA-N 459.752 6.134 0 40 JKAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)c2ccc(Br)cc2)C1=O 409219747 PSPKUGNSLBUTSG-PVGUKEHMSA-N 474.376 5.546 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O 409245119 NRKPBCIHKCPMOP-HZHRSRAPSA-N 489.959 5.013 0 40 JKAB CCOc1ccc(NCc2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1 409255934 MJOZUBBYEZUWPD-UHFFFAOYSA-N 489.399 6.339 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(Cl)cccc3Cl)c(C)c2)cc1 409379130 UQCGUHNRRZVTBH-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1ccc(-c2nc(NC(=O)CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)sc2C)cc1 409411549 IYOWDRHKOGGPHL-UHFFFAOYSA-N 496.661 7.215 0 40 JKAB COc1cccc(CNC(=O)CN2CCCC(C)(C)COc3ccccc3Oc3ncccc3C2)c1 643575454 IPEPPZJWXONACY-UHFFFAOYSA-N 489.616 5.200 0 40 JKAB CCN1CCCCN(C(=O)CCC2CCCCC2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582952 VFYUGJSYIRHGDB-DEOSSOPVSA-N 456.671 5.925 0 40 JKAB COCc1nn2c(-c3ccccc3)c(C(=O)c3ccc(C)cc3)[nH]c2c1-c1ccc(Cl)cc1 1548338333 LOTQMRREEKRZKQ-UHFFFAOYSA-N 455.945 6.336 0 40 JKAB CC(C(=O)N1CCC2(CC1)C[C@@H](Oc1ccccc1F)CO2)(c1ccccc1)c1ccccc1 1615526043 NZYGZCCGGXUCLN-XMMPIXPASA-N 459.561 5.361 0 40 JKAB Cc1ccccc1-c1ccc(N2CCC[C@@H](C(=O)N3[C@H]4CC[C@H]3CC3(C4)[C@H](C(C)C)C3(F)F)C2)nn1 1889005461 HHMVCNPTPFXYOC-QILISPFLSA-N 494.630 5.729 0 40 JKAB CCC(C)(C)c1ccc2c(c1)[C@H]1O[C@@H](CCc3cccc(OC)c3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 2037872798 VMMBKEKUGIACEQ-DDRRAVBJSA-N 466.618 6.334 0 40 JKAB CC(C)(COC(=O)Nc1cccc2ccccc12)N1C(=O)CS[C@@H]1c1ccc(Cl)cc1 823354 XQMOBBVAXVYRKH-JOCHJYFZSA-N 454.979 6.095 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl 848597 WNWOTLHWDVWKHD-UHFFFAOYSA-N 483.252 5.791 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C(=O)Nc2cccc(Cl)c2)c1C 871279 DIYODZJAMGWEBB-UHFFFAOYSA-N 488.949 5.018 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)Nc2ccc(C)cc2C)cc1 1224667 KUIKZLZNTZAILG-UHFFFAOYSA-N 485.653 6.170 0 40 JKAB O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1c2ccccc2CCc2ccccc21 1329457 ZNBNDGLQYILLFO-UHFFFAOYSA-N 462.578 6.181 0 40 JKAB Cc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccccc2Cl)C(=O)c2cnccn2)cc1 1333097 QTZCENQALRINNY-VWLOTQADSA-N 488.950 5.600 0 40 JKAB Cc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2cccc(F)c2)cc1 1333122 NWCUHHKZLOUVMM-DEOSSOPVSA-N 458.468 5.090 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2 1341648 AXFLPFDOJSBUES-RUZDIDTESA-N 478.520 5.027 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)n1nc(-c2ccccc2)c2ncc(C(F)(F)F)cc21 1401591 CAKNHEHSSOMUON-UHFFFAOYSA-N 451.235 6.504 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2SCC(=O)Nc2ccc(Cl)cc2Cl)cc1 1406197 HRQLVDAOCPCJAO-UHFFFAOYSA-N 481.426 5.833 0 40 JKAB Nc1nc(-c2ccc(Cl)c(Cl)c2)cc(-c2cc(-c3ccc(Cl)c(Cl)c3)nc(N)n2)n1 1588433 GOVJVLRXPLWKNO-UHFFFAOYSA-N 478.170 6.046 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cc(C)cc(C)c4)c3)nc2c1 1859058 RFAMUWCFQKCGLR-KRWDZBQOSA-N 492.044 7.405 0 40 JKAB O=C(COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)Nc1ccccc1C(F)(F)F 1917374 QLGJIXYHPPYZDU-UHFFFAOYSA-N 489.833 6.275 0 40 JKAB Cc1ccc(C(=O)N(c2cc3sc(=O)oc3c3ccccc23)S(=O)(=O)c2cccs2)cc1 1926315 RADQAAXHOCEZPA-UHFFFAOYSA-N 481.576 5.413 0 40 JKAB O=C(CSc1nnc(C2CCCCC2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 2074127 IDZKRRZTYJXXHO-UHFFFAOYSA-N 460.525 6.065 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)c1ccc(F)cc1 2185875 XITNFTKEPCVNCC-UHFFFAOYSA-N 472.566 6.816 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4ccc(Cl)cc4)c23)CO1 2232773 CYJJYRLNWBIDSD-OAQYLSRUSA-N 480.080 6.039 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Br)cc2)N2N=CNC2=N3)cc1 2251322 VCRJCXJBDADUEL-DNQXCXABSA-N 487.357 5.262 0 40 JKAB CC(C)[C@H]1Cc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccccc4)n32)CO1 2279212 WNXFXVOMPZHKLF-HXUWFJFHSA-N 488.638 5.485 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc2c(c1)OCO2 2318655 JEGDKOUHUUMPPQ-UHFFFAOYSA-N 457.598 6.229 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccc(F)cc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1 2427260 JAJJNEJYFZCHKN-UHFFFAOYSA-N 479.555 6.811 0 40 JKAB COc1ccc(-c2nc3nc4ccccc4nc3n2-c2cccc(I)c2)cc1 2443739 HKPFAJOUHCOICF-UHFFFAOYSA-N 478.293 5.249 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccccc3F)nnc2-c2ccccc2)cc1Cl 2619024 ZACNZYHTHVXSPS-UHFFFAOYSA-N 453.926 5.710 0 40 JKAB O=C(O)c1cc(-c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)nc2ccc(Br)cc12 2670998 HLOOZZCFQWQIPT-UHFFFAOYSA-N 496.666 7.295 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccccc2)c1 2721720 CMSKKENYBAWKAQ-UHFFFAOYSA-N 496.585 5.661 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4cccc(OC)c4)cc3-c3cccc(OC)c3)n2)cc1 2733463 PNAGBHXYAMRTDT-UHFFFAOYSA-N 469.566 6.356 0 40 JKAB CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(C)=O)c1C 2738713 RVIBFCGSDOVDHW-UHFFFAOYSA-N 458.363 5.540 0 40 JKAB Cc1ccc(-c2csc3nnc(SCC(=O)Nc4nsc(-c5ccccc5)n4)n23)cc1C 2889392 WRVSSBIZPIIVFE-UHFFFAOYSA-N 478.628 5.324 0 40 JKAB CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc12 3246080 YDAZWIPCXYTFSJ-UHFFFAOYSA-N 465.571 6.169 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)C(=O)NCc1ccccc1 3285033 PUDNGFLRCKFEEG-IBGZPJMESA-N 462.663 6.155 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3-c3ccccc3)n2C(C)C)cc1 3286123 FICWWVJGYNLHFY-UHFFFAOYSA-N 458.587 5.932 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccc(Cl)c(Cl)c2)cc1 3291729 CPSSTUJFKIYFAC-UHFFFAOYSA-N 470.381 6.225 0 40 JKAB COc1cc(-c2nnc(S[C@H](C(=O)c3ccc(C)cc3)c3ccc(C)cc3)o2)cc(OC)c1OC 3291830 NAKXNDZHDAELFX-VWLOTQADSA-N 490.581 6.096 0 40 JKAB COc1ccc(OCCSc2nnc(-c3ccc(OC)cc3)n2CCc2ccccc2)cc1 3320460 SVEAIRBQRJQAJO-UHFFFAOYSA-N 461.587 5.376 0 40 JKAB COc1ccc(C(=O)Sc2nc3sc4c(c3c(=O)n2-c2cccc(C)c2)CCCC4)c(OC)c1 3327095 MVVFGJGXACQQTM-UHFFFAOYSA-N 492.622 5.584 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc2S1 3340017 UNWPENBKUHSCMI-GOSISDBHSA-N 473.623 5.395 0 40 JKAB O=C(OCc1ccc(Br)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 3375471 UJKLSPDUVBDLGK-UHFFFAOYSA-N 451.295 5.798 0 40 JKAB CCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccc(CC)cc3)cs2)cc1OCC 3395921 HYJYKGWCPPXEIV-MRXNPFEDSA-N 468.575 5.354 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCCOc1ccc(Cl)c(C)c1 3414321 VAFAARBNZCLYGL-UHFFFAOYSA-N 482.964 5.716 0 40 JKAB COc1cc2c(cc1NC(=O)CSc1nnc(-c3ccc4c(c3)OCO4)o1)oc1ccccc12 3527580 IQHOIUQZPDFMLG-UHFFFAOYSA-N 475.482 5.104 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1Br 4150566 ZDLQGDCKQZDLLT-UHFFFAOYSA-N 464.315 5.874 0 40 JKAB C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](C=C[C@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@H]6CC[C@]54C)(OC2=O)[C@H]13 8214940 UVBLDLGZDSGCSN-SOQPMWPISA-N 454.695 6.540 0 40 JKAB biogenic,in-vitro O=C(NC1CCCCC1)N(CCN(C(=O)NC1CCCCC1)c1ccccc1)c1ccccc1 8442660 FPPGJQAHKNHNGK-UHFFFAOYSA-N 462.638 6.084 0 40 JKAB CCc1cccc(C)c1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2cc(C)cc(C)c2)c2ccccc21 8595477 CJKWFRCBWWTQDG-LJAQVGFWSA-N 499.636 5.092 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1F)c1ccc(Cl)cc1Cl 8810586 IHNLUWVYNCKGQY-UHFFFAOYSA-N 479.360 5.132 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1sc2cc(Cl)ccc2c1Cl 8835236 SLXUVGAUEQBTKX-UHFFFAOYSA-N 477.394 6.087 0 40 JKAB CCc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4OC)C3)nc3ccccc32)cc1 8871371 BKGSEMALBLXWAR-OAQYLSRUSA-N 455.558 5.207 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1Cl 8899790 DUZLVRAZCJLFQY-UHFFFAOYSA-N 476.212 7.058 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc2oc(-c3ccccc3F)nc2c1 8900046 VQTUSANZFBLTJE-JXMROGBWSA-N 493.321 7.853 0 40 JKAB COc1c(C(=O)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cc2ccccc2c1Br 8902301 UWQDAWGIARCMBC-UHFFFAOYSA-N 487.825 6.753 0 40 JKAB CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S[C@@H]2CCCCCCCCCC[C@@H]12 9019800 HFPAUUCYIJVGCL-DHIUTWEWSA-N 471.707 7.135 0 40 JKAB CCCOC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(OCc3cc(C)ccc3C)cc2O)cc1 9187645 HFHUNMVBPPJDLI-UHFFFAOYSA-N 472.541 6.337 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3c(C)nn(-c4ccccc4C)c3s2)CC1 9282728 OHBCAEOOJCEGTI-UHFFFAOYSA-N 465.022 5.628 0 40 JKAB O=C1C[C@H](c2ccc(Cl)cc2)Cc2nc(NC(=O)C(c3ccccc3)c3ccccc3)ncc21 9292422 TXUYMYCOQMJXJI-OAQYLSRUSA-N 467.956 5.813 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2ccc(C)cc2C)cc1 9295391 LWNOXDGNRHJIRK-DQEYMECFSA-N 485.613 5.180 0 40 JKAB O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccc(-c2ccccc2)cc1 9366453 MOYFVMSUXGDKAO-UHFFFAOYSA-N 486.622 5.529 0 40 JKAB CCCSc1nnc(CNC(=O)c2c(F)cccc2Cl)n1-c1ccc(Cl)c(Cl)c1 9369016 BZHGNDZMBVHBMR-UHFFFAOYSA-N 473.788 5.799 0 40 JKAB COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccccc2Br)c1 9413734 KIVHMKCPHMDCAO-UHFFFAOYSA-N 465.303 5.709 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4ccc(Br)cc4)c3)nc2c1 9447328 BUUPIXBNOYLTAZ-INIZCTEOSA-N 479.374 6.788 0 40 JKAB CCCOc1ccc([C@@H]2SCC(O)=Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 9496712 ZNMLVQUTTHAIGX-SANMLTNESA-N 455.583 6.752 0 40 JKAB COCCn1c(SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 9498650 LWDSHLWSCWDMFM-CYBMUJFWSA-N 499.851 5.521 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1 9525792 XLCXCKCYJDQIDY-UHFFFAOYSA-N 468.509 5.182 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl 9581010 SGBXWHFKRRTWCQ-ZDUSSCGKSA-N 459.358 5.953 0 40 JKAB COC(=O)c1ccccc1NC(=O)N[C@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1 9607527 OGXKVZIXFSNSCQ-HXUWFJFHSA-N 462.893 5.088 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)cc12 9664463 FGNIBQAVNGFRGO-AWEZNQCLSA-N 488.034 5.002 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(OC)cc2)cc1 9679381 RTCPRYNBARIJJY-HHHXNRCGSA-N 497.551 5.411 0 40 JKAB CCOc1ccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(OC)c2)cc1 9849382 FSHIMBHMMBJAAC-UHFFFAOYSA-N 476.798 6.701 0 40 JKAB CC(C)c1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(Cl)ccc32)cc1 9856223 RAGUHLZONZFKKA-UHFFFAOYSA-N 458.945 5.648 0 40 JKAB COc1ccc(NC(=O)c2sccc2-c2ccccc2)cc1S(=O)(=O)Nc1ccccc1Cl 9885230 RREBYOCTADYDOP-UHFFFAOYSA-N 499.013 6.130 0 40 JKAB CCc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 9892392 WONMLKQSVDLKHR-VWLOTQADSA-N 473.548 5.105 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 9892763 CLEPPJITQJQBHT-IBGZPJMESA-N 453.550 5.415 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(Br)cc3)C2)cc1 9968783 MXCXONNMCNZJSU-QFIPXVFZSA-N 455.377 5.298 0 40 JKAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)cc1C 9974597 YNJFWWLIYNIGOE-FQEVSTJZSA-N 496.654 5.194 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NCc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1 10120349 HPTLNKZHQXAJFP-UHFFFAOYSA-N 479.374 6.121 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3c(Cl)cccc3Cl)ccc2N1S(=O)(=O)c1ccccc1 10325472 WNTVVURZPSHZLR-AWEZNQCLSA-N 461.370 5.386 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1 12134982 PHTBXBBNLVLDAG-JOCHJYFZSA-N 497.668 5.500 0 40 JKAB CC(C)(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 12192717 IQSMPUBUFWANEO-NOZRDPDXSA-N 461.403 6.989 0 40 JKAB COc1ccc(-c2ccc(C3=NNC(c4cccs4)=Nc4ccc(C(C)C)cc43)cc2)cc1 12497693 VEZMPUWROCTRBR-UHFFFAOYSA-N 451.595 6.981 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 12618009 QNRBFWGZQWPMCN-OALUTQOASA-N 452.599 5.209 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3oc4ccccc4c3COc3ccccc3)sc2C)cc1 12692686 PQBPYHZDJZGSLT-UHFFFAOYSA-N 470.550 6.705 0 40 JKAB CCOC(=O)c1sc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1-c1ccccc1 12698846 RWHCXSBCPWPDGN-UHFFFAOYSA-N 498.004 5.131 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)o2)c(OC)c1 12700454 WSULWOUEJGFSID-NRFANRHFSA-N 465.506 5.365 0 40 JKAB O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 12757296 KKJJPPLUUXAKIU-UHFFFAOYSA-N 462.855 5.306 0 40 JKAB CC1CCN(c2nnc(S[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2C2CC2)CC1 12823091 PIHMYXFNODOTSL-ZDUSSCGKSA-N 487.979 5.641 0 40 JKAB CCN1CCc2nc(NC(=O)c3ccccc3NC(=O)Cc3cccc4ccccc34)sc2C1 13016434 ZUEMSQFKSAHGFJ-UHFFFAOYSA-N 470.598 5.108 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1 13098674 LUVAVDAMKDJQHN-UHFFFAOYSA-N 455.510 5.325 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(C)n1CCc1ccc(F)cc1 13098734 CSMAEEWVXJIDKZ-UHFFFAOYSA-N 483.539 5.757 0 40 JKAB COc1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(OC)c(OC)c3)cc2)cc1OC 13146023 ZKDNLXRIHPEVGB-UHFFFAOYSA-N 466.494 5.009 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccc(F)cc1 13304577 XTGNFOGZPHLJRN-UZOWASJJSA-N 482.617 7.965 0 40 JKAB O=c1[nH]c2c(sc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c32)c(O)c1Br 13401807 MVUPAJODPCFXDM-UHFFFAOYSA-N 483.774 6.593 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500644 KEQJADBXYMITHP-RUZDIDTESA-N 462.642 5.470 0 40 JKAB CCCCc1nc2cc(NC(=O)OC(C)(C)C)c(C)nc2n1Cc1cccc(C(F)(F)F)c1 13512806 QUWYCCDECMEWQJ-UHFFFAOYSA-N 462.516 6.496 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)N3CCCCCC3)cc2)cc1 13585536 ALHKLIGUDVLTON-UHFFFAOYSA-N 492.641 5.172 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)C[C@@H](c2ccccc2)N3)cc1 13786240 KZGRMIHNEZTIJQ-PQDYJZNUSA-N 485.975 5.738 0 40 JKAB O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 13936118 AXKZHSIODCFZPT-UHFFFAOYSA-N 485.940 5.969 0 40 JKAB Fc1ccccc1Cn1nc(-c2cccc(Br)c2)cc1-c1cccc(Br)c1 13960460 RPLWKYYLGXHCOK-UHFFFAOYSA-N 486.182 6.930 0 40 JKAB CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 14155101 ZEHGUDUWRVPRSK-UHFFFAOYSA-N 467.399 5.768 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nn4c(CC)nnc4s3)cc2C)c1 14273911 SOYKJUPWVMHLCN-UHFFFAOYSA-N 494.646 5.029 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)ccc3Cl)oc2c1 14277832 MIUCSEVYKPWPRP-UKTHLTGXSA-N 489.358 8.022 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 14404833 CDDQENJZPDSYKX-UHFFFAOYSA-N 479.367 6.301 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1Cl 14405116 YDNXKAHAPJCOKW-UHFFFAOYSA-N 479.367 6.301 0 40 JKAB COc1ccc(CN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)[C@@H](C)Cc2cccs2)cc1 14628627 FVGHUBHJPADXHH-INIZCTEOSA-N 479.570 5.027 0 40 JKAB COc1cc(Br)c(CC(=O)O[C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)cc1OC 14637001 NGPZGMQUUDKVFR-DEOSSOPVSA-N 498.373 5.240 0 40 JKAB Clc1cc(Cl)c2c(c1)[C@H]1OC(c3ccccc3)(c3ccccc3)c3ccccc3N1CO2 15024588 JHYPSRUFDWBDKC-AREMUKBSSA-N 460.360 7.171 0 40 JKAB COc1ccc(Cc2c(Cl)nc(SC)nc2Oc2ccc(Br)cc2)cc1 15566334 BCFLMRBFKPBBBY-UHFFFAOYSA-N 451.773 6.006 0 40 JKAB Cc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c1 16349071 WEMVEHMXBUMDON-UHFFFAOYSA-N 451.555 5.317 0 40 JKAB CCOc1cc(CNCc2ccccc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1 16688475 LOCIHUJEPRABGT-UHFFFAOYSA-N 450.793 6.914 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2OC)nc2c(-c3ccc(C)cc3)csc2c1=O 16846208 KHYYJTKGHOHENN-UHFFFAOYSA-N 465.600 5.193 0 40 JKAB CCOc1cc(C(=O)Nc2nn(CC(C)C)c3nc4ccc(C)cc4cc23)cc(OCC)c1OCC 17248990 YNEYHNDWNJZGRP-UHFFFAOYSA-N 490.604 5.997 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CN(C)[C@H](C)c4ccc(-n5cncn5)cc4)[nH]c(=O)c23)cc1 17306178 NXTPPTRQKHZAJU-QGZVFWFLSA-N 470.602 5.042 0 40 JKAB Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](NCc5ccc(Cl)cc5)C4=O)cc3)sc2c1 18195545 ZYAVOWVYRADWDJ-NRFANRHFSA-N 461.974 5.347 0 40 JKAB CSc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1 19856575 AOIXVUBCJFWZFF-UHFFFAOYSA-N 454.617 5.168 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(Cl)c(-c4ccc(CO)o4)c3)o2)cc1Cl 20145499 CMGYDFWPUBGONC-YRNVUSSQSA-N 468.336 6.966 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)Nc1cc(C(=O)O)c(Cl)cc1Cl 20151065 QILCKEAZWGTOSQ-FNORWQNLSA-N 470.230 6.622 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1 20610167 UQOSISJPKJVXFW-NTCAYCPXSA-N 482.971 6.857 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1Cl 20610844 POOCVLRENQGSIQ-UHFFFAOYSA-N 493.350 6.557 0 40 JKAB CCCCCCc1cc2cc(-c3cn4c(n3)sc3cc(Cl)ccc34)c(=O)oc2cc1O 20645657 KPWZCRIWDJLXNS-UHFFFAOYSA-N 452.963 6.804 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)c1 20767130 XALKKJVUEAOFAN-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1 20894863 KWVIHAKHCGXEPN-UHFFFAOYSA-N 451.548 5.727 0 40 JKAB C[C@H]1C[C@H](N(C(=O)/C=C/c2ccco2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 21266952 ADOXIBBDXQAYPE-TUFBTJRKSA-N 452.510 6.099 0 40 JKAB COc1cc(/C=C/C(=O)O)c(Br)cc1OCC(=O)N(c1ccccc1)c1ccccc1 22077344 IHUNXSAATOMEFE-OUKQBFOZSA-N 482.330 5.299 0 40 JKAB Cc1cc(NC(=O)[C@H](Sc2ccc(NC(=S)Nc3ccccc3)cc2)c2ccccc2)no1 22710853 HFNBCFCGHGVOHG-HSZRJFAPSA-N 474.611 6.264 0 40 JKAB C[C@@H](NC(=O)CSCc1cc(-c2ccc(Cl)cc2Cl)no1)c1ccc2c(c1)OCCO2 23103471 JZVLIFDZFOVHDV-CYBMUJFWSA-N 479.385 5.530 0 40 JKAB O=C(Nc1ccccc1SC1CCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 24579978 QOLSOOCBTZCRHP-UHFFFAOYSA-N 456.589 5.045 0 40 JKAB c1ccc(-c2csc3nc(CN4CCOCC4)nc(Sc4nc(-c5cccs5)n[nH]4)c23)cc1 25747591 KNGVZDCIWLGDTM-UHFFFAOYSA-N 492.655 5.188 0 40 JKAB CCOc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(C(C)(C)C)cc2)cc1 27017520 QKVZGLUFULFBKV-VWLOTQADSA-N 485.584 5.379 0 40 JKAB CC(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(Br)cc4)cn13)CCCC2 27027565 POBAPAVSJPUQEL-UHFFFAOYSA-N 467.794 7.030 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 31265621 VGYXWWPTCNOLFZ-UHFFFAOYSA-N 498.992 5.021 0 40 JKAB CCOc1cc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)ccc1OCC(=O)Nc1ccccc1 32791074 XUPNWSUCZISIEA-DEDYPNTBSA-N 489.959 5.610 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCc3ccccc3F)nc2c1 33077631 TUYOOIFWTOVSCX-UHFFFAOYSA-N 475.589 5.574 0 40 JKAB CCOCCCn1c(SCc2cccc(F)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33267947 TVBQHFRFJXDYTK-UHFFFAOYSA-N 451.567 5.260 0 40 JKAB CC(C)(C)c1cc(Sc2c(F)c(F)nc(NCCN3CCCCC3)c2F)cc(C(C)(C)C)c1O 33435788 FBGCIPMFZBNWKV-UHFFFAOYSA-N 495.655 6.849 0 40 JKAB CCn1c(SCc2ccc(C)cc2)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C 33643668 JTFNHVSHCCDTNK-FQEVSTJZSA-N 477.461 6.333 0 40 JKAB CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@H]5[C@@](C)(CO)[C@@H](O)CC[C@]45C)CC3=CC[C@@H]12 33830999 VYUNCIDAMBNEFU-CLLDTJQCSA-N 458.727 6.112 0 40 JKAB biogenic,in-vitro CC[C@H]1CCc2c(c(-c3cc(OC)c(OC)c(OC)c3)nc3c(-c4ccc(Cl)cc4)cnn23)C1 35325370 YHNYOMGIKUBEJV-INIZCTEOSA-N 477.992 6.257 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 35376244 VVKUEBXFCKUJGC-UHFFFAOYSA-N 474.966 5.027 0 40 JKAB COc1ccc(-c2cc(=O)[nH]c(SCc3nc(-c4ccc(OC(C)C)cc4)oc3C)n2)cc1 35480790 IJGFPFCXENQVJU-UHFFFAOYSA-N 463.559 5.488 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]23C)C1(C)C 37246028 RIXNFYQZWDGQAE-KVAWTGSTSA-N 498.748 7.804 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccc(F)cc2)[C@H]3c2ccc(OC)cc2)cc1 38203815 REQMDWXLTSMBAH-BGEZOLGLSA-N 470.544 6.280 0 40 JKAB COc1ccc(NC(=O)CS[C@H]2OC(c3ccc(C)cc3)=N[C@@H]2c2nc3ccccc3s2)cc1 41154898 ZQPWYEKOGJBXNA-ZEQKJWHPSA-N 489.622 5.829 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3ccccc3)n2-c2cccc(C(F)(F)F)c2)cc1 44087734 LHHZTGAXOAOUAR-UHFFFAOYSA-N 483.515 6.298 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1F)Nc1ccc(Cl)cc1 51357641 BVSVBECOCBJGQD-UHFFFAOYSA-N 471.916 5.107 0 40 JKAB CCN(Cc1ccccc1)C(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 57486977 HEGGIUNNTJNVBQ-UHFFFAOYSA-N 470.451 5.152 0 40 JKAB Cc1ccc(-n2cnnc2SCC(=O)N[C@@H](Cc2cccc(F)c2)c2cccc(F)c2)cc1 58179803 MAGMVLWLXQWSLY-QHCPKHFHSA-N 464.541 5.046 0 40 JKAB COc1ccc([C@]2(C)CC(C)(C)N(C(=O)c3ccc(Br)cc3)c3ccccc32)cc1 59501072 JQIKXGQNXREGEK-SANMLTNESA-N 464.403 6.593 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Cl)nc3cc(C)[nH]c3c2=O)cc1 67237073 FHHOAKIWYLMWMV-UHFFFAOYSA-N 452.967 5.023 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3cccc(C)c3)C2)cc1OC 89669341 YFPFEJQXHDAUSC-GOSISDBHSA-N 469.335 5.359 0 40 JKAB CC(C)c1sc(Br)nc1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 95476479 FZISFVHTFAYLTI-UHFFFAOYSA-N 452.349 5.329 0 40 JKAB C[C@@]12CN(Cc3ccc(Br)cc3)C[C@](C)(CN(C(=S)Nc3ccccc3)C1)C2 100333289 CWEMGAJCWZDUJU-DHIUTWEWSA-N 458.469 5.380 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 101024243 SBOZLEYYPGPDDA-HHGOQMMWSA-N 491.587 5.744 0 40 JKAB Clc1ccc(-c2cs/c(=N/c3ccccc3Cl)n2CCc2c[nH]c3ccccc23)cc1 101379366 LCLTZNNJSIIJAX-XLVZBRSZSA-N 464.421 7.480 0 40 JKAB C[C@@H](NC(=O)c1ccccc1Cl)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 101715553 BTSTUTQOFGYAKH-UZUQRXQVSA-N 458.002 5.222 0 40 JKAB COc1ccc(OC)c([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)c1 102689031 ZKNFKHNIUFVWRG-QFIPXVFZSA-N 474.479 6.059 0 40 JKAB O=C(CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)c1ccc[nH]1 104367302 YKWIHBHDRKTQSX-WQRHYEAKSA-N 474.344 5.820 0 40 JKAB O=C1/C(=C/c2ccco2)N=C(SCc2nnc(-c3ccccc3)o2)N1c1ccc(OC(F)F)cc1 104389435 LCKOZNPAXMTAJZ-UYRXBGFRSA-N 494.479 5.608 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2)C(=O)N1CCCC1 104716385 UMXATUCQIVLSFQ-BAOGPQIGSA-N 484.552 5.008 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(F)cc2Cl)C1=O 106734773 XXOBDZVKTFRHGY-UUYOSTAYSA-N 455.938 6.656 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O)N1CCCCC1 106756250 XNJVTFKANNYDNC-UCQKPKSFSA-N 494.016 5.392 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 108235728 AENWQPAFQHYEGC-CQSZACIVSA-N 492.432 5.135 0 40 JKAB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CCCC)C(=O)O)C2=O)cc1OC 109593916 OWRMZTRCCJDWJJ-ACXJOVJBSA-N 493.691 6.279 0 40 JKAB CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@]23C)[C@@]2(C)CC[C@H](C(C)=O)C[C@H]12 118930847 ALCYIRMOMQRMQP-ZNJMFOKQSA-N 486.781 8.245 0 40 JKAB C[C@H](OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 195560038 FXGYCEHJUKBNQH-HUTLHSBBSA-N 488.600 6.231 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 222941818 ZGDBGYIAMCUMIQ-QGZVFWFLSA-N 493.475 6.002 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 222976021 MOVFULKOTNGKIW-OAHLLOKOSA-N 485.452 5.698 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 223045392 IJHWUBJPESFPNA-LEWJYISDSA-N 461.418 5.188 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223072129 GJRHYBQAGZGZJB-SFTDATJTSA-N 462.402 5.657 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1C[C@@H]1CCCO1 223323795 LBPSANGHQQSUAO-RWGOJESNSA-N 474.413 5.800 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 223351905 IBUNGYRWBMTIPA-SANMLTNESA-N 493.047 5.420 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223360598 XMWLFMZZFGIFLP-LJQANCHMSA-N 471.812 5.196 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 223362086 SPTWOCXAJCNWQR-OAQYLSRUSA-N 481.489 5.949 0 40 JKAB Cc1ccc(C(=O)NC(C)(C)Cc2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C 223458618 FZFKPOYENODNLL-UHFFFAOYSA-N 450.604 5.164 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n(-c2ccccc2)c1C 223559067 HCZRWTDNPMTGQO-CLJLJLNGSA-N 453.615 5.365 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 223855187 YVLGEEJGJHUMTP-OAQYLSRUSA-N 465.421 5.404 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Br)cc2)cc1 223868835 GUYHDQIBLATLOL-PKTZIBPZSA-N 491.414 5.518 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(Cl)cc3)ccc2Cl)c1C 223962724 KJRJTFLDAKTGNW-UHFFFAOYSA-N 493.412 5.220 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223965421 ABICVUBXCASSTJ-IZZNHLLZSA-N 485.613 5.277 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1C 224016183 HGMWFCHALYLYQE-QDPGVEIFSA-N 472.629 5.101 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)cn1 224022834 UWVZOIKPOAFVFZ-GOSISDBHSA-N 459.059 5.149 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)c(C)c1 224096033 WIDLZQWEMZARBR-NDEPHWFRSA-N 472.629 5.157 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224146202 OCEZXMNJIHTYPI-SFHVURJKSA-N 481.489 5.725 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccc(Cl)cc1 224164666 WZUHLKUDZUZSMN-VMPITWQZSA-N 477.004 5.399 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccc(C(C)(C)C)cc1 224182373 VJTOHBIKUJHXEU-UHFFFAOYSA-N 491.937 7.496 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224256694 DPPBXUYUHUZDAS-SANMLTNESA-N 460.593 5.231 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 224285931 MUNFCJZJDDZVQG-XMMPIXPASA-N 473.082 5.997 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 224392050 XNJOEXLBDALRPE-XZOQPEGZSA-N 471.586 5.798 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 224501383 FGILJFISRYNKCG-IBGZPJMESA-N 471.022 5.284 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)cc1 224665156 PLSNWFDNBCRBRK-FTJBHMTQSA-N 454.599 6.006 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 224669271 ZFTWZHPOZODPEK-JOCHJYFZSA-N 499.479 5.945 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1 224707103 OWPZZAVLSCBTFN-OAHLLOKOSA-N 483.859 5.137 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cc(C)[nH]c3C)cc2)cc1 224728650 VYMNRYYWSKYCEJ-UIOOFZCWSA-N 470.598 6.005 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 224742028 GNHLKASIRQILBN-JOCHJYFZSA-N 483.024 5.431 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224814621 CHXYYRSDAQQBMR-MHZLTWQESA-N 492.660 5.532 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1-c1ncc(-c2ccc(OC)cc2)o1 224914048 LETNMKAUDZZJMU-UHFFFAOYSA-N 488.496 5.073 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c(C)[nH]1 225064209 BJFGZBSJMKCVPL-KAYWLYCHSA-N 497.624 5.221 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 225180565 UAJYPZRBJLMDNF-AREMUKBSSA-N 493.047 6.128 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)N[C@@H](C)CC)cc1 225275617 RFYDKKRMOPAQNV-ROUUACIJSA-N 463.449 5.820 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 225299002 MWCDCEBVIBGTNK-HSZRJFAPSA-N 495.447 5.495 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225311937 YWPCQEDWFLXMAP-ZIAGYGMSSA-N 490.258 6.175 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 225350337 AIDCKMUGMJQUFN-NDEPHWFRSA-N 489.059 5.972 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225373394 RQPDKRONSSGJIX-WJOKGBTCSA-N 496.695 6.507 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225415139 FMPCFLUSBIGRDX-NDEPHWFRSA-N 472.629 5.551 0 40 JKAB CCC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225458844 XDROWBVSPXTXPV-QHCPKHFHSA-N 471.439 5.248 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC(C)C 225494581 MDCYVPTXUSYNPY-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccccc1 225514208 XOAMMJXSJUKGGN-DQEYMECFSA-N 489.000 5.606 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 225650403 WNRLQXPFAOCBDS-CYBMUJFWSA-N 459.776 5.270 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)cc(C)c1 225657637 WEORQKRFWKLFRW-LJAQVGFWSA-N 486.656 5.411 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 225669287 CIELUSCZSIEOGR-WZONZLPQSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 225722341 SVCHNIQHGHDTTL-QVKFZJNVSA-N 469.840 5.911 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 225740600 WGMYXPWHICKBCS-NDEPHWFRSA-N 456.630 5.258 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(OCc3ccccc3Cl)c2)sc2c1CCCC2 225777441 CERIGZLGLNADAF-UHFFFAOYSA-N 455.963 5.898 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3cccc(C(F)(F)F)c3)c2)cc1 225812462 IEZPUELUNJTGJY-UHFFFAOYSA-N 470.491 6.273 0 40 JKAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)Nc1ccc(Cl)c(C(F)(F)F)c1 225831915 KDASLGSBFDRNPX-UHFFFAOYSA-N 471.866 6.647 0 40 JKAB C[C@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225937592 XZMFFKNMOUPCQY-KRWDZBQOSA-N 468.026 5.645 0 40 JKAB Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975161 DTDKYVQBFDCHNB-QZTJIDSGSA-N 472.102 5.719 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(-c3ccc(C(=O)O)o3)ccc2Cl)cc1 226355731 IFBBGTXEKXURJR-UHFFFAOYSA-N 456.951 5.723 0 40 JKAB Cc1cccc(C)c1C(=O)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)[C@H](C)C2)CC1 244986104 JGFLECXFWFTLKV-GOSISDBHSA-N 494.989 5.186 0 40 JKAB Cc1cc(C)c2cc(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(O)nc2c1 253500303 BBTKXVPWIMYQCZ-RDGATRHJSA-N 478.641 5.037 0 40 JKAB CCOCCN[C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccc(Cl)cc1)CC(=O)N2CCc1ccccc1 257211736 CAESWGSDWAQSAC-RAKSCHNQSA-N 455.042 5.062 0 40 JKAB COc1cc(C(=O)N2C[C@H]3CC[C@H](Cc4cccc(F)c4)[C@H]3C2)ccc1OCc1ccccn1 257261325 LGTUQLQJNMPZCU-QFZWGZQFSA-N 460.549 5.149 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc[nH]3)cc2Cl)C1 260925497 UPRBZEPTIADXAC-JSMQRPJFSA-N 466.054 5.723 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)N3c4ccccc4S[C@@H]4C=CC=C[C@@H]43)c2)o1 408526347 AXPNMXNNRZPJBA-NZQKXSOJSA-N 491.952 5.571 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(CC)cccc2CC)c2ccc(F)cc2)cc1 408545780 OGFAHCHYXBUCAR-UHFFFAOYSA-N 484.593 5.183 0 40 JKAB O=C1CS[C@H](c2ccc(OCc3ccccc3F)c(Br)c2)N1c1ccc(Cl)cc1 408556998 LKJYWIDQXQZQFS-JOCHJYFZSA-N 492.797 6.599 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1NC(=O)c1cccc(Cl)c1 408557798 OCUHGRULPUAQPT-UHFFFAOYSA-N 479.385 5.754 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)N1CCCCCC1 408584730 UGXZFDUIVYDCAX-UHFFFAOYSA-N 477.630 5.486 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CC(C)=CC[C@H]2C1=O 408641233 CBUUMOFVUMNJHZ-KAGYGMCKSA-N 499.394 5.353 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccccc1N1C(=O)c2ccc(Br)cc2C1=O 408668931 GAYMLHVRLDIDOZ-UHFFFAOYSA-N 489.247 5.521 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nc1-c1cccc(Cl)c1 408694295 IOEYSEZPUDNXSC-UHFFFAOYSA-N 480.955 6.941 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Br)cc2)nc1-c1ccc(Cl)cc1 408694653 LJGBHXSNEREZPO-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(F)cc2)cc1Cl 408697681 KZAQZMUKVVXJER-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB O=C1Oc2c(ccc3ccccc23)C2=C[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]12 408731966 NQVUCMJKSRPHPQ-ZJHRHMSFSA-N 471.512 5.362 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)c1 408749930 JZOHLALLSQARNT-HDICACEKSA-N 468.600 5.285 0 40 JKAB CCCc1sc(NC(=O)c2ccccc2Br)nc1-c1ccc(Cl)cc1Cl 408834970 VRLNRZGINJJDFK-UHFFFAOYSA-N 470.219 7.084 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc(Cl)c1OCc1ccc(Cl)cc1 409050672 YKWIZKBQEBWTHQ-WQRHYEAKSA-N 465.402 5.391 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1c(F)cccc1F 409090886 RBYUZQQILRHXGL-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(I)c1OC 409098756 PEXFEDBJTBERML-MLPAPPSSSA-N 489.231 5.210 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)c(C)c2)c(C)c1 409105597 IWFKOURJAVLTJZ-UHFFFAOYSA-N 456.615 5.823 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3ccc(C)cc3C)n(-c3ccc(C)cc3)c(=O)c2c1C 409115354 IVJIPUQTIXDSCO-UHFFFAOYSA-N 477.655 5.974 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)cc2)cc1 409123367 FXMUUMFXURNEHR-XIEYBQDHSA-N 486.593 5.682 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)c2ccccc2)cc1 409179896 PITDHBIFXXFZHM-LHLOQNFPSA-N 468.578 5.975 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)c2ccccc21 409328286 RHQJNDZZMIEOBU-UCQKPKSFSA-N 461.587 5.850 0 40 JKAB C[C@@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)c(Br)c1 409337496 VRYWAZLLROVYOX-AUUYWEPGSA-N 497.817 5.540 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1Br 409345656 JXXCXZGABHENJS-YVLHZVERSA-N 495.782 5.176 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1\SC(=O)N(c2ccc(Cl)cc2)C1=O 409352950 XQMUSCWRRKCEIC-MXAYSNPKSA-N 494.056 7.447 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 409367173 IKHZPBCYONVBIV-UHFFFAOYSA-N 478.658 5.355 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1cc(Cl)ccc1Cl 409388815 FKJNMSOCFRHGPJ-UHFFFAOYSA-N 491.396 5.152 0 40 JKAB Cc1nc(Nc2ncc(C)s2)cc(C2CCN(CC(=O)N(C(C)C)C3CCCCC3)CC2)n1 585262614 IIDCKGUKKINZIS-UHFFFAOYSA-N 470.687 5.043 0 40 JKAB COc1ccccc1CN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(Cl)cc1)O2 585267480 NRHMCCMHJFODRZ-NDEPHWFRSA-N 493.987 5.402 0 40 JKAB CCOc1ccc(-c2cnc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)n2C)cc1 643551957 VDESRFBNEBKFCD-UHFFFAOYSA-N 495.501 6.612 0 40 JKAB CCOc1ccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CNCCCCCO3)cc1 643584177 WOMXNKZIEVPWFL-UHFFFAOYSA-N 458.602 5.258 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc2c1CC[C@@H](CC)C2 652883 APJOTDDMOFPBHS-GFCCVEGCSA-N 453.507 5.302 0 40 JKAB CCOc1ccc(NC(=O)c2sc(NC(=O)c3ccccc3C)c(C(=O)OC)c2C)cc1 871518 WWGUPFWJWPTFAK-UHFFFAOYSA-N 452.532 5.055 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1CCc1ccccc1)Nc1ccccc1Cl 904597 XOEHCSVNIYNXIV-UHFFFAOYSA-N 464.978 5.278 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1 921846 CBFQGRZQGDMCTH-MHZLTWQESA-N 470.617 5.433 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(Br)c2)n2nc(-c3cccnc3)nc2N1 940802 VBKGJXNDNYTSNJ-NRFANRHFSA-N 487.361 5.030 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)COc1cc(C)cc(C)c1C 958636 ISPYDRASIRVYKR-UHFFFAOYSA-N 476.573 5.679 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCCO2 1333512 JQQBTOFYOVLNJF-RUZDIDTESA-N 494.588 5.495 0 40 JKAB COc1cccc(CN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1 1333526 KHDKGSYMXLRQNZ-QHCPKHFHSA-N 468.644 5.651 0 40 JKAB Cc1cccc(C(=O)N2CCc3cc(-c4csc(NC(=O)CNc5ccccc5)n4)ccc32)c1 1354881 NJAJMCNEAFYFOA-UHFFFAOYSA-N 468.582 5.372 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1371194 LARJXKQZEZWPQZ-UHFFFAOYSA-N 459.521 5.527 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccccc1 1383587 AXXKRKCQNFMGNZ-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB COc1ccc(NC(=O)CN(C(=O)C[C@H]2[C@@H](c3c(C)[nH]c4ccccc34)C2(C)C)C2CC2)c(OC)c1 1414649 RUURCYOOKNHITA-KMRXNPHXSA-N 489.616 5.253 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC(=O)c1ccccc1OC 1828766 UVDLEXYXPWUCGP-UHFFFAOYSA-N 486.520 5.720 0 40 JKAB biogenic CCCCCCc1cc(-c2nc(-c3ccc(Cl)cc3)nnc2-c2ccccc2)c(O)cc1O 2050015 AQWMNQLEDLYTCA-UHFFFAOYSA-N 459.977 7.060 0 40 JKAB Cc1ccc([C@@]23C[C@@H](C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)[C@@H]3Oc2ccccc2)cc1 2057603 IXHRDQVXIDVSPC-IEHNKUDYSA-N 488.587 6.124 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4c(C)c(OC/C=C/c5ccccc5)ccc34)c(=O)oc12 2127585 QPWIIRVHPNAKSK-JXMROGBWSA-N 466.489 5.976 0 40 JKAB biogenic CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCc1ccc(F)cc1 2149903 ISBJTJROEDSWSO-UHFFFAOYSA-N 460.501 6.292 0 40 JKAB biogenic CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](/C=C/c2ccccc2)N1c1ccc(NC(=O)C(C)C)cc1 2177849 BHBITXJLVUKZKY-AMYNTDENSA-N 487.003 6.203 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)Nc1cc(C(F)(F)F)ccc1Cl 2195694 QYTSIHAOMRKQMW-UHFFFAOYSA-N 482.871 5.582 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F 2203629 IPFJUPDVLBXWLZ-UHFFFAOYSA-N 489.910 5.732 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)c1 2209813 IIKYIQCUBZAJJD-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB CC(C)Cc1nc2sc3c(N(CCO)Cc4ccccc4)ncnc3c2c2c1COC(C)(C)C2 2400776 ZEPORXAOMIWHRI-UHFFFAOYSA-N 476.646 5.288 0 40 JKAB CSc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccco2)cc1 2418225 YCGKMPNMUSOOAQ-HXUWFJFHSA-N 482.355 5.616 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(Cc2ccccc2)C(C)C)nnc1-c1ccncc1 2636763 CUHUJGVBEGPIMJ-UHFFFAOYSA-N 457.603 5.167 0 40 JKAB Cc1nc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)c2c3c(sc2n1)CCCC3 2680120 VSQFFQDTRLVWFB-LJQANCHMSA-N 469.607 5.331 0 40 JKAB CCc1c(-c2cccc(OC)c2)nn(-c2nc(-c3ccccc3)cs2)c1-c1cccc(OC)c1 2733472 UOSVVVKLXUHQNR-UHFFFAOYSA-N 467.594 6.909 0 40 JKAB CC[C@H](Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)Nc1nc(-c2ccccc2)cs1 2751130 DLKQJRFPHYSNGG-FQEVSTJZSA-N 488.642 6.193 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)NC1CCN(Cc2ccccc2)CC1 2768495 USERZQKZDVSEQG-UHFFFAOYSA-N 470.016 6.258 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=N\c1cccc2ccccc12 2955408 OKFFOOSPHCLMGO-OVXWJCGASA-N 479.536 5.583 0 40 JKAB Cc1ccc(C(=O)CSc2nnc(-c3sc4ccccc4c3Cl)n2-c2ccccc2)cc1C 3242317 DOUFKAMSYPQDQM-UHFFFAOYSA-N 490.053 7.394 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)COc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1 3306053 WNOKJXLUWCHFAP-UHFFFAOYSA-N 475.516 5.923 0 40 JKAB Cc1c(C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)oc2c1ccc1ccccc12 3362534 JYYIZODLHZPFHV-ZDUSSCGKSA-N 475.850 6.751 0 40 JKAB CCCn1nc(C(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)c2ccccc2c1=O 3433643 RQECHBWRLGWCRD-UHFFFAOYSA-N 456.527 5.461 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1)Nc1cc(F)ccc1F 3477809 MOEYWNKWCXJLKF-UHFFFAOYSA-N 491.445 5.357 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC 3655669 CPLDQJHNIBRWLU-SANMLTNESA-N 492.616 5.094 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO[C@H]4CCCCO4)CC[C@@H]32)C1 8382426 OGICZRVMLYDHFC-RIEKHVHSSA-N 460.655 5.689 0 40 JKAB biogenic,in-vitro Cc1ccc(S[C@H](c2ccccc2)[C@H](Cn2cncn2)C(=O)c2ccc(Br)cc2)cc1 8439733 FRYQDDYCEDXJMK-ILBGXUMGSA-N 492.442 6.382 0 40 JKAB Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)o1 8443068 MYKCJPDRRUNFPT-UHFFFAOYSA-N 486.999 7.711 0 40 JKAB Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)cc(=O)c2cc1C 8612207 PDCBRNKBRVRDAA-UHFFFAOYSA-N 486.593 5.532 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)c1 8718630 OCSPDXRVWBSJDI-UHFFFAOYSA-N 485.462 5.042 0 40 JKAB Cc1cccc(C)c1OCc1nnc(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)n1-c1ccccc1 8785699 DMRUNUXGVRBZGS-LJQANCHMSA-N 483.597 5.553 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 8832137 PQYZDSAUFQUULW-UHFFFAOYSA-N 460.961 7.213 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)cc1 8900465 MAMCZKHYTVFCFP-FQEVSTJZSA-N 499.659 6.415 0 40 JKAB O=C(c1cccs1)N1N=C(c2ccccc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 9007527 JVODGIKHMCKVLR-AREMUKBSSA-N 474.589 6.592 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)c(Cl)cc12 9034041 VJMWNTCHLYTMJD-KRWDZBQOSA-N 484.014 5.341 0 40 JKAB biogenic CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 9034121 MTEOPRSQGHOBCT-AREMUKBSSA-N 499.563 5.693 0 40 JKAB biogenic Nc1nc(-c2ccc(OCc3cccc(Cl)c3)cc2O)c(-c2ccccc2)c(C(F)(F)F)n1 9129823 STNPITOPQZWUBY-UHFFFAOYSA-N 471.866 6.350 0 40 JKAB biogenic O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cccc(Cl)c1 9142446 FAJQQTJRVNIPAH-FNORWQNLSA-N 451.762 6.433 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@@H]4c2ccco2)cc1 9187598 CQWSUSJEEHFYGF-QFIPXVFZSA-N 476.496 5.173 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2c(c(=O)n1-c1ccccc1)[C@H]1CCCC[C@@H]1S2 9231997 FDKRTFOTNJROTL-ICSRJNTNSA-N 463.628 5.404 0 40 JKAB CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 9256448 HHWDLHCGDYYVIK-HHHXNRCGSA-N 492.641 5.003 0 40 JKAB Cn1c(-c2ccccc2)c([C@H]2c3ccccc3C(=O)N2CC(=O)Nc2cccnc2)c2ccccc21 9290753 RSQFXISKUBMBFG-GDLZYMKVSA-N 472.548 5.424 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1 9304854 ALDZRQIGGNPLTO-AWEZNQCLSA-N 475.412 5.011 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 9334073 VETRCSQNNFPDMR-BDYUSTAISA-N 491.429 7.179 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3)c3cc(Br)cc(C)c3n2)cc1 9371744 WREXCFOGRQFOMU-UHFFFAOYSA-N 465.778 7.187 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4cccc(Cl)c4)cc3O)n[nH]c2C)cc1OC 9410795 XXFBMKQOLBTYLN-UHFFFAOYSA-N 450.922 6.007 0 40 JKAB Cc1c([C@@H]2Sc3ccccc3NC2=O)c2ccccn2c1[C@H]1Sc2ccccc2NC1=O 9509506 ATTFNIOOZIOTRE-XZOQPEGZSA-N 457.580 5.819 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(F)c(F)c1F 9545872 AGMDVCONIBDADX-UHFFFAOYSA-N 452.461 5.354 0 40 JKAB Cc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)n2)cc1 9573446 LNJKCGPRTNXQSJ-UHFFFAOYSA-N 453.502 5.562 0 40 JKAB COc1ccc(OC)c(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2ccccc2)c1 9599375 ZEODMASILQHTHL-UHFFFAOYSA-N 451.592 5.327 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(F)c2)N(c2ccc(Br)cc2)C3=O)cc1 9679052 QZSLYSBIQSYBPC-HSZRJFAPSA-N 478.321 5.737 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2cccc(OC)c2)cc1 9679400 IJIYQTBNUYBRDX-HHHXNRCGSA-N 497.551 5.411 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccoc3C)o2)cc1 9724775 YFFZXTVKBRDAAK-QFIPXVFZSA-N 474.542 5.117 0 40 JKAB C[C@H](Sc1nnc(COc2ccc3ccccc3c2)n1C)C(=O)Nc1cccc2ccccc12 12488412 FBABQQRQFHLTLK-SFHVURJKSA-N 468.582 5.820 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)c4ccccc4)cc3)n2C)c(C)c1 12496467 WJWZIEYEDQVSRG-UHFFFAOYSA-N 471.586 5.082 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nc(C)c(C)n1C[C@@H]1CCCO1)c1ccccc1 12552995 AGHBHUWBUQEVDR-XUZZJYLKSA-N 465.619 5.468 0 40 JKAB Cc1cccc(NC(=O)CN(C)C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)c1C 12783200 MLFOZTFKDIZOCN-UHFFFAOYSA-N 460.361 5.295 0 40 JKAB Cc1cc(C(=O)COC(=O)Cc2ccc(Cl)cc2Cl)c(C)n1C[C@H]1COc2ccccc2O1 13129039 CRULPLNVOHNSPP-IBGZPJMESA-N 488.367 5.220 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COc2ncnc3scc(-c4ccccc4)c23)cs1 13134367 IXPGJJHGFUWLCG-UHFFFAOYSA-N 472.595 5.883 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3oc4ccccc4c3CSC3CCCCC3)CC2)c1C 13148209 OAFHPVDONCLMBU-UHFFFAOYSA-N 462.659 6.578 0 40 JKAB Cc1cc(SCC(=O)Nc2ccccc2C(F)(F)F)nc(SCc2ccc(Cl)cc2)n1 13426432 TZMRXUKIDUWJCH-UHFFFAOYSA-N 483.968 6.480 0 40 JKAB CCOCCCN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(CC)cc1 13497185 BRZOFNAWUXXNQP-XMMPIXPASA-N 456.652 5.370 0 40 JKAB Cc1ccc2cc(CN(C3CCCCC3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C 13499163 QRDKZXBJIQAIRO-SANMLTNESA-N 488.636 5.305 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500629 YDRDOWAKNFQVEF-VWLOTQADSA-N 462.642 5.470 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(C)o3)c(-c3ccc(C)o3)n2)cc1C 13568450 FORFFFFLESSZJS-UHFFFAOYSA-N 462.531 5.250 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c(C)c1 13647545 VSNGJLXDGROSFC-UHFFFAOYSA-N 480.586 5.150 0 40 JKAB CC[C@@H](NC(=O)CSc1nnc(-c2ccco2)n1CC(C)C)c1ccc(Br)cc1 14068941 GBTAWBLFWHAFQV-QGZVFWFLSA-N 477.428 5.316 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4C)nc3c2)c(F)c1F 14274916 IJUKTZJFAZTBSM-UHFFFAOYSA-N 489.450 5.495 0 40 JKAB Cc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1cc2ccccc2o1 14278846 VNUZJDSKUNUSNC-HNNXBMFYSA-N 483.351 6.706 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)c1 14399319 NARFGQKGVLXMBM-HXUWFJFHSA-N 480.630 5.808 0 40 JKAB Cc1n[nH]c(C)c1NC(=O)c1ccccc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 14404709 NUGWJFWLZOPJBJ-UHFFFAOYSA-N 459.358 6.053 0 40 JKAB COc1ccccc1[C@@H]1[C@@H](C(=O)Nc2ccc(F)cc2Cl)CCC(=O)N1c1ccc(C)cc1 15327169 NFWUZRGOQUROLM-NBGIEHNGSA-N 466.940 5.919 0 40 JKAB S=C(NCCN(C(=S)Nc1ccc(Cl)cc1)c1ccccc1)Nc1ccc(Cl)cc1 16487805 UMXRKRPVXFAWSL-UHFFFAOYSA-N 475.470 6.183 0 40 JKAB COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1c(F)cccc1Cl 16576167 IRVDHINTROKDER-SNWHFVAUSA-N 458.017 6.761 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3Cl)CC2=O)cc1 16903460 OBPGHUONVXGLBF-UNMCSNQZSA-N 490.003 5.213 0 40 JKAB Brc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(-c3ccccc3)cc2)cc1 17118272 NAFCGHQMVAHEHY-IXCJQBJRSA-N 481.393 7.358 0 40 JKAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 18037209 PECAFILTICSZFF-KCTCVGQSSA-N 475.383 5.026 0 40 JKAB COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 18099649 COLRNCLXYGUNNM-VSKRKVRLSA-N 469.324 5.053 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 20234527 DUCYPDXUFLPRAX-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 20234584 CYHTZBNYHHRRQG-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB Cc1ccc(C(=O)N[C@H](CC(C)C)c2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C 20459738 WDEZRXRASCIIJI-RUZDIDTESA-N 464.631 5.930 0 40 JKAB Cc1cc(C)cc(CSCC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1 20493602 OAWBCIHOJQPDLX-UHFFFAOYSA-N 460.643 6.725 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3C)sc2c1 20894926 QKDINHPYLKOFQM-UHFFFAOYSA-N 463.584 5.596 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2cccc(C(F)(F)F)c2)cc1 22276844 VJKJBAQQETVXQQ-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB Cc1ccc(C)c(N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)c1 22428066 QTMQHDHHXCOLFJ-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccccc2Cl)cc1 22430817 OEGJULSNHSASQG-XMMPIXPASA-N 485.049 5.747 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c1 22521948 HITBRGJJKVIXAG-UHFFFAOYSA-N 493.368 5.142 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)nc2c1 22740250 UNCYGDNZUPTAKN-SDNWHVSQSA-N 482.967 7.931 0 40 JKAB COc1ccc([C@H](CNCc2ccc(OCc3csc(C)n3)c(OC)c2)N2CCCCC2)cc1 22928674 DXDBVCJNGBXYQX-VWLOTQADSA-N 481.662 5.365 0 40 JKAB CC(C)n1ncc2c(C(=O)Nc3ccc(Br)cc3Br)cc(C3CC3)nc21 23109882 DTWBMVSENZQOOQ-UHFFFAOYSA-N 478.188 5.667 0 40 JKAB Cc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccnc2)c(C)c1 25501335 OQGITFUIDQCVMG-UHFFFAOYSA-N 463.537 5.185 0 40 JKAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)ccc21 28654307 WRLFNFFZUCMLKI-CLOONOSVSA-N 451.570 5.070 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1 32116616 QKEMQJZYVFPUKP-UHFFFAOYSA-N 473.598 6.417 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1Br 32126804 GRSYVZKXOYQLLF-UHFFFAOYSA-N 491.219 5.501 0 40 JKAB CN(C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(C(C)(C)C)cc1 32622877 YBTYKVSPERYRQV-QFIPXVFZSA-N 452.982 5.241 0 40 JKAB Cc1ccc2sc(-c3ccc(NC(=O)c4nc(-n5cnnc5)ccc4Br)cc3)nc2c1 32646617 AKTNWIFIIVDVSF-UHFFFAOYSA-N 491.374 5.262 0 40 JKAB CCN(CC)[P@]1(=Nc2ccc(OC)cc2)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C 32693777 NYESGWJDSWMYGF-WPBABRETSA-N 451.555 6.270 0 40 JKAB CCOc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1 33026441 YZMGYXZMEIMPHG-UHFFFAOYSA-N 480.977 5.683 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccc(F)cc1 33872262 XTGNFOGZPHLJRN-XXPUXXJYSA-N 482.617 7.965 0 40 JKAB CCOc1ccc(C(=O)NCCSc2c(-c3ccc(Br)cc3)[nH]c3ccccc23)cc1 34694522 MMEXADARJOFAPC-UHFFFAOYSA-N 495.442 6.518 0 40 JKAB O=C1N=C(O)/C(=C\c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N1Cc1ccco1 35394358 QEDFKTHOOAYUMU-NTEUORMPSA-N 475.682 5.458 0 40 JKAB CN1C(=O)[C@]2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2Cl)c2cccc(Cl)c21 36360072 IBEDHAALDNAGIB-JOCHJYFZSA-N 473.337 5.025 0 40 JKAB COc1ccc(Cc2nnc(Sc3ncnc4scc(-c5ccc(F)cc5)c34)o2)cc1 36393289 PPWDQPIVZCHMBJ-UHFFFAOYSA-N 450.520 5.631 0 40 JKAB C[C@@H](NC(=O)c1ccccc1Cl)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 39700178 SOBMBKFKPQQWLD-HXOBKFHXSA-N 458.002 5.222 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3cccc(OC)c3)[C@H]2c2ccccc2Br)cc1 40485483 NLJUBBVHTRFHEO-QHCPKHFHSA-N 480.358 5.519 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1 44844331 PFNRCEWBIADODS-DEOSSOPVSA-N 450.604 5.337 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccccc1 44904884 WNAFRPZBCZEXSZ-VWLOTQADSA-N 468.594 5.309 0 40 JKAB CCOc1ccc(N(Cc2nc(-c3ccc(OC)cc3)oc2C)S(=O)(=O)c2cccs2)cc1 48989925 QMRGVOHNEFJSDF-UHFFFAOYSA-N 484.599 5.514 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 57315610 FWRBOECYNSSRJM-UHFFFAOYSA-N 487.781 6.151 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3ccsc3c2=O)cc1C 57487688 CSQUCLJJNWKTDA-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB Cc1cc(Nc2nc(Nc3ccc(Cl)c(C)c3)nc(Sc3ncn[nH]3)n2)ccc1Cl 59431847 MHYWEMLMBSJUPU-UHFFFAOYSA-N 459.366 5.552 0 40 JKAB O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccccc1OC(=O)c1ccccc1Br 59959074 NBSIIDNLIBDQSZ-UYRXBGFRSA-N 466.262 5.152 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)cc1 67217570 GNZMYVCNSNCZJE-UHFFFAOYSA-N 483.684 5.836 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4c(C)noc4C)ncc3S2(=O)=O)cc1 67260176 FGNNONCDAMWLLC-UHFFFAOYSA-N 478.599 5.058 0 40 JKAB COc1ccccc1NC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)Nc2c(-c3ccccc3)cnn2[C@]1(C)O 72332763 LIBCMICVEXWUNV-NLJOTIRTSA-N 488.975 5.299 0 40 JKAB Cc1occc1C(=O)Nc1cc(NC(=O)[C@H](C(C)C)n2cnc3cc(F)c(F)cc32)ccc1F 89540661 KKZQOPADLOTKAE-QFIPXVFZSA-N 470.451 5.443 0 40 JKAB CCN(Cc1ccccc1)C(=O)c1ccc2onc(-c3csc(-c4ccc(OC)cc4)n3)c2c1 96037874 PJPQICZNDUVEHT-UHFFFAOYSA-N 469.566 6.289 0 40 JKAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1c2ccccc2CCc2ccccc21 96265975 FBAIPQCDWWZLJL-UHFFFAOYSA-N 487.647 5.857 0 40 JKAB O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102070340 SSXSYFHMUMARMN-QQRKTFAASA-N 455.838 6.557 0 40 JKAB COc1cc([C@@H]2C3=C(O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3onc(C)c32)ccc1O 102719240 YAVWQQZUWONIIK-GYCJOSAFSA-N 462.502 5.322 0 40 JKAB Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 102741770 IGYJUWUTOCSWLQ-BHIFYINESA-N 453.325 5.353 0 40 JKAB CC(C)(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102753302 MEHNVWVGHSGVRX-WXFUMESZSA-N 460.961 5.689 0 40 JKAB O=C(c1ccccc1)c1ccccc1NC(=O)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102834115 VRRIRPQHSSFCBJ-LEVZQSSMSA-N 460.965 5.097 0 40 JKAB CCOc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=S)Nc2ccccc2)cc1 103893484 USENRTCOTYBRBB-MUUNZHRXSA-N 497.664 7.748 0 40 JKAB CSc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)c1 104258934 QNLPEBIMOMVAJU-DMAMZFHHSA-N 492.038 5.360 0 40 JKAB O=C(O)c1ccccc1-c1ccc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)o1 106716254 FLJAHFYKCZXERO-GRSHGNNSSA-N 474.321 6.188 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1ccccc1Cl 107031732 AMYXTCKXNUXHGQ-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)C2CCCCC2)cc1Cl 107654456 RMOYQDJTDUMGSH-UHFFFAOYSA-N 485.433 5.273 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 108030275 VNNPMGCUKAGCQJ-LJQANCHMSA-N 463.434 6.024 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)S(C)(=O)=O)c1 222555237 WRETVSDTFFJFEI-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222585979 LQAMPLNUVAYZKW-MHZLTWQESA-N 477.048 5.603 0 40 JKAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 222850259 GAVTVUCSNPZFRR-UXHICEINSA-N 460.372 5.624 0 40 JKAB O=C(NCc1ccncc1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223072363 XOTQANYLQOGMPJ-MUUNZHRXSA-N 498.026 5.234 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC(C)(C)C)c(Br)c1 223165978 KHWYVDLCAKQHDP-OAQYLSRUSA-N 489.454 5.112 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 223190128 YPLMJLLYXJWJTL-PMACEKPBSA-N 487.482 5.837 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223212970 RGRMNNHSRRTTGW-SANMLTNESA-N 493.047 5.420 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccc(OC)cc2)cc1 223433237 AJESMBZAIFANRI-KAYWLYCHSA-N 484.625 5.452 0 40 JKAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223505624 CCWMGAMLKYZVMP-MHZLTWQESA-N 462.565 5.281 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223735388 GBVMDIJZXOMBOP-VXKWHMMOSA-N 488.034 5.405 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 223739454 RDJBRUAKPJOYEY-LXFBAYGMSA-N 474.620 5.622 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 223743188 QPNZSCMVNFFMFO-NEKDWFFYSA-N 474.620 5.540 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 223782093 MXGWXSSFWDOWFU-OAHLLOKOSA-N 471.425 5.309 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2C)c1 223949547 CERGVFIARICAMI-UHFFFAOYSA-N 456.995 5.039 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223983734 JCTXQWSVMOUQED-SVBPBHIXSA-N 496.640 5.074 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2sccc2C)cc1Cl 224038717 NHXIWPBIKYZSMU-VQTJNVASSA-N 460.024 5.307 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(C)cc1 224052137 QHJRIRJSTNGLLW-LJAQVGFWSA-N 486.656 5.629 0 40 JKAB Cc1cc(C)cc(OCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1 224097947 GQJXYGDNWBYLKH-UHFFFAOYSA-N 456.630 5.567 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1ccc(Cl)c(C)c1 224209590 CGZLOZDBBBDXEI-UHFFFAOYSA-N 480.992 5.207 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(CSc2ccc(C)cc2)c1 224342860 QLOJDWREGYRKEY-UHFFFAOYSA-N 481.570 5.352 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 224361584 OQOFGLFWPOZXPT-FTJBHMTQSA-N 473.045 6.826 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 224413151 KISPUGJBWGPCKO-XZOQPEGZSA-N 484.383 6.965 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccccc1Cl 224481773 JFBMFHKJKBXCGS-UHFFFAOYSA-N 468.956 5.419 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1COc1ccc(-c2ccccc2)cc1 224555403 HPWADMNCTXLFKD-UHFFFAOYSA-N 491.509 7.602 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1CSc1ccc(Cl)cc1 224673954 AUNFABYUDOMBFY-UHFFFAOYSA-N 466.817 7.590 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1CSc1ccc(Cl)cc1 224675860 YYQHTPLQHIZUPR-UHFFFAOYSA-N 457.979 6.301 0 40 JKAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(OCCSc2ccccc2)cc1 224680712 GJPHWUJXCARNJA-UHFFFAOYSA-N 460.643 5.774 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCCC1 224787597 CXUXUESMLFBQSP-FQEVSTJZSA-N 471.041 5.708 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)c1 224832859 YFWSQNXCHGZXEN-RPBOFIJWSA-N 491.016 5.720 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 225126404 BHQUBMNROKYIHN-KRWDZBQOSA-N 463.405 5.238 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 225129599 KMXPOJPTLZFQPJ-HSZRJFAPSA-N 477.432 5.629 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225136469 XKVPPDJIGWBCLY-AREMUKBSSA-N 479.020 5.056 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 225222299 OVHFWERDJYIDQA-JOCHJYFZSA-N 481.489 6.199 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225291382 CMYMBUSDBQGIGC-SSEXGKCCSA-N 482.668 5.935 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1 225340387 BLOSCRHYUNCQIT-GPUOULLFSA-N 462.619 5.026 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCN4C[C@@H](C)C[C@@H](C)C4)cc3)CCCC2)cc1 225531643 IVPITHKKJCVEOV-SZPZYZBQSA-N 450.623 5.502 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 225685131 UFZVLNVKODUIPU-JPYJTQIMSA-N 479.448 5.875 0 40 JKAB CC(C)(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225795823 IUHPHOVCCBABTP-UHFFFAOYSA-N 487.046 5.064 0 40 JKAB CCN(c1ccc2sc(C(=O)N(C)c3ccccc3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 225856334 BQSUCEIMYCTOFX-UHFFFAOYSA-N 480.611 5.402 0 40 JKAB CN(c1ccc(CC(=O)Nc2ccccc2Sc2ccccc2)cc1)S(=O)(=O)c1ccccc1 225981927 CFBYFSUSRWJMNL-UHFFFAOYSA-N 488.634 5.844 0 40 JKAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1ccc2ccccc2n1 257261795 LIVVQIVPSDVJPF-NEOPOEGOSA-N 467.613 5.240 0 40 JKAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)c(Br)c(Cl)c1O 260755865 CAWYIBRCNXTKMN-FDOKIQAASA-N 468.804 5.191 0 40 JKAB COc1c(Br)cc(CNc2ccc(Oc3ccccc3)cc2)cc1Br 326982304 KJHGDJSMILVXDK-UHFFFAOYSA-N 463.169 6.625 0 40 JKAB Cc1ccc(NC(=O)COc2cccc(CNc3ccc(Br)c(Cl)c3)c2)cc1Cl 408558074 POJSFLIRJNBZRS-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 408600810 COTHHNZNFZXOGQ-KRWDZBQOSA-N 488.993 5.225 0 40 JKAB CCOc1c(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)cccc1OC 408634911 XWYJITICIYECPG-AQTBWJFISA-N 459.955 5.244 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)c1 408636500 RFGHNHOTHZRCIL-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3OC)cc2)cc1 408643358 AKSXFPWVGYGDHV-UHFFFAOYSA-N 490.556 5.341 0 40 JKAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(C)c(Cl)c1 408670221 YTKHQYZRVLNPSE-UHFFFAOYSA-N 495.801 5.264 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1C 408694114 BTSBGLPPWCAECS-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cccc(Cl)c3C)n2)cc1 408695541 RFZCPSAVQAFQPS-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB COc1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408703377 FNCVOCWQGPLBGV-DEOSSOPVSA-N 452.963 5.375 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 408720427 OIUOIOCPCCTDHM-OSCFFGAZSA-N 496.006 6.446 0 40 JKAB CCOC(=O)C1=C(C)N(C)C(SC)=N[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1 408732330 UPCHVSQEMRQQOH-HSZRJFAPSA-N 454.592 5.207 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCc3ccccc3Cl)cc2)cc1 408733433 JFCUOZPSPSOJDD-HHHXNRCGSA-N 470.956 6.699 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2s1)c1ccccc1 408750795 RVDDUVPNQHWYTJ-IRXDYDNUSA-N 454.573 5.101 0 40 JKAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SCc3cccc4ccccc34)sc2c1 408750937 UGXVHECSIKIYHV-NHCUHLMSSA-N 458.608 6.421 0 40 JKAB Cc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)c1 408774999 DZGITQMCGLQADE-GTWFGUSFSA-N 469.009 5.281 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3\SC(=O)N(C)C3=O)cc2Br)cc1 408818691 YMUBPWCLWZNEBJ-SXGWCWSVSA-N 452.757 5.656 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O)Nc1ccc(F)cc1 408881545 MUOBNQHMCXFCKE-HMAPJEAMSA-N 462.502 5.080 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(OC(=O)c3ccccc3F)cc2)C(=O)O1 409003898 MBFSLNZQSWQPQS-NDENLUEZSA-N 451.837 5.051 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1 409004116 WPVQEDYAZFNGHC-FZKQIMNGSA-N 453.764 5.382 0 40 JKAB CCOc1cc(CNc2ccccc2)cc(Br)c1OCc1cccc2ccccc12 409112253 KXSTUWDGJXOJSY-UHFFFAOYSA-N 462.387 7.192 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(Cl)c1OCc1ccc(Br)cc1 409117538 NMRHUWDZOYWNMI-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 409132769 JZAROGYSYCHCNG-UHFFFAOYSA-N 484.621 6.205 0 40 JKAB CC[C@@H](OC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1)C(=O)c1ccccc1 409179274 QTZZITBDMQFGHC-OAQYLSRUSA-N 482.319 5.612 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Cl)c1OCC 409243451 WLZCZWXXSLYFMD-WOJGMQOQSA-N 495.384 5.466 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C1=O 409243531 SDDVURQWDUVCRO-CAOOACKPSA-N 474.171 6.182 0 40 JKAB Cc1cccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1C 409310738 CRXNZKXHFBPLOC-UHFFFAOYSA-N 458.967 5.154 0 40 JKAB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 409362709 SNBPUGQRINYTDB-UHFFFAOYSA-N 452.580 5.272 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1OCC 409373943 IWCJJBOYLBLHQF-HMAPJEAMSA-N 482.602 5.474 0 40 JKAB Cc1ccn(CCCOc2ccc(CN3CCC(O)(COc4cc(C)c(Cl)c(C)c4)CC3)cc2)n1 585274602 XLHQDIWURWGELE-UHFFFAOYSA-N 498.067 5.337 0 40 JKAB Cc1cc(OC[C@@]2(O)CCCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc(C)c1Cl 1615136386 ZDLQFZKPEPPHKU-JOCHJYFZSA-N 455.904 5.412 0 40 JKAB CCOC(=O)c1c(C)nc2sc(C(=O)Nc3cccc(Cl)c3)c(N)c2c1-c1ccc(OC)cc1 1775968921 PDSDHOFUIRHHKF-UHFFFAOYSA-N 495.988 5.945 0 40 JKAB CNC(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)C(C)(c2ccccc2)c2ccccc2)C1 2037846215 VHNOHHLUSOVLNE-HXUWFJFHSA-N 468.622 5.583 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cccc(C(F)(F)F)c1 849793 SQEVXBGPXLKMMD-UHFFFAOYSA-N 458.259 5.249 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccccc2Cl)cc1)c1ccc(-c2ccc(Cl)cc2)o1 861648 ZYNHNVLQNJZKQV-UHFFFAOYSA-N 451.309 6.758 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccc(C(F)(F)F)c1 901350 AJGUXZSJBPRVSG-UHFFFAOYSA-N 463.428 5.974 0 40 JKAB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 976899 ULKXYIWBRHRPAS-UHFFFAOYSA-N 463.529 5.277 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccccc3)C2=O)cc1 1008241 SBVWOVRIKOYHOI-HAHDFKILSA-N 458.539 5.249 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 1223832 NGIUUDUHDRFSSM-UHFFFAOYSA-N 471.626 5.943 0 40 JKAB CC(C)c1nc2sc3c(SCC(=O)N(C)c4ccccc4)ncnc3c2c2c1CCCC2 1246737 OZTMKSATILXLBD-UHFFFAOYSA-N 462.644 5.997 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1F)N(C(=O)c1cnccn1)c1ccc(Cl)cc1 1332193 LCMQGIXDOGBLCW-QHCPKHFHSA-N 478.886 5.435 0 40 JKAB COc1ccccc1CN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1 1333561 WZEIWXGTFXKKNW-RUZDIDTESA-N 462.615 5.589 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC(=O)OCc3ccccc3)cc12 1463686 ARXQJANEACNHGK-UHFFFAOYSA-N 460.482 5.407 0 40 JKAB biogenic CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1Nc1ccc(I)cc1 1770422 PGUVXHIDHWEKGP-UHFFFAOYSA-N 466.706 5.722 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3c2=O)cc1 1772211 KTIYAMPFXLPZKO-UHFFFAOYSA-N 490.817 6.485 0 40 JKAB biogenic Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc3c2=O)c1 1774655 XEKVAYKDCLGNGL-UHFFFAOYSA-N 455.293 6.728 0 40 JKAB O=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1cccc(Cl)c1Cl 2052467 KNJLVVCDWWLVMB-UHFFFAOYSA-N 492.391 6.007 0 40 JKAB CCCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3c(C)c2oc1=O)C(=O)O 2118926 UWYYTTYOXNVVGS-JOCHJYFZSA-N 495.959 5.779 0 40 JKAB biogenic O=C(c1ccncc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(Cl)cc1 2184812 KEUQQHQJHZOIIS-UHFFFAOYSA-N 466.946 5.396 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2cccc(Cl)c2)S1 2207232 RWLIYSSOAHBGIK-JOCHJYFZSA-N 474.007 5.455 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@H]1c1ccccc1Cl 2250931 GQACXJFTVDWGBN-GOTSBHOMSA-N 476.964 6.352 0 40 JKAB CCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccccc3)c(OCc3ccccc3)c12 2292031 HWQKKTYBVQLWIP-UHFFFAOYSA-N 495.369 6.838 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Br)cc2)N1c1nccs1 2413295 JTSKVEKIUYZYMS-INIZCTEOSA-N 473.735 5.415 0 40 JKAB CSc1nc(NCc2ccccc2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4 2420497 AZFPABGYLVKDSJ-UHFFFAOYSA-N 454.624 6.729 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(C)cc1 2453736 VFXWUJBGNPUZAS-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccc(C)c2)cc1 2454101 CUVXUAJPKJMYPQ-UHFFFAOYSA-N 488.569 5.101 0 40 JKAB O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2461100 GCPWDWWBBMJRFF-UHFFFAOYSA-N 459.932 5.396 0 40 JKAB CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 2678322 SIIZMIZMXOEZGP-AWEZNQCLSA-N 489.694 5.518 0 40 JKAB Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(Nc2ccc(Cl)cc2)c2ccccc23)c(C)c1 2691790 SKVVLGLQMPWQPC-UHFFFAOYSA-N 477.977 5.433 0 40 JKAB COc1cc2c(=O)c(S(=O)(=O)c3ccc(C(C)C)cc3)cn(Cc3cccc(C)c3)c2cc1OC 2694389 MXFBAGKMSORUQQ-UHFFFAOYSA-N 491.609 5.332 0 40 JKAB CC[C@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)Nc1cc(OC)ccc1OC 2969579 IDSLINVKTYHHTD-QHCPKHFHSA-N 499.596 5.471 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccccc1OC)N(C(=O)Nc1ccc(Cl)cc1)CC2 3005722 NJAOOUQIBQZBML-OAQYLSRUSA-N 482.964 5.576 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C(F)(F)F)c4)c3N2)cc1 3012663 UFVICOQGZRVASX-MSOLQXFVSA-N 468.401 6.123 0 40 JKAB O=C(COC(=O)c1cncc(Br)c1)Nc1ccccc1Sc1ccc(Cl)cc1 3261389 GBFMFTFRYWJKBK-UHFFFAOYSA-N 477.767 5.444 0 40 JKAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)c1 3366923 MGIHJEMYKFTXOC-NSHDSACASA-N 470.904 5.282 0 40 JKAB COc1ccc(C(C)=O)cc1CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1C(F)(F)F 3371817 CBXGJFOBNJJZNK-UHFFFAOYSA-N 495.494 5.447 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1Cl 4122546 LUOWGVNDHNOICT-UHFFFAOYSA-N 498.029 6.151 0 40 JKAB O=C(O)CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 4665658 LNXSNDIPGSJFIJ-RUZDIDTESA-N 464.525 5.082 0 40 JKAB CCCCC[C@H]1S[C@H]1C[C@H]1S[C@H]1CCCCCCCC(=O)N(CCCC)CCCC 4984479 AXEFJBDKCMKRTK-WSOYEBOPSA-N 455.818 8.084 0 40 JKAB CCC(C)(C)[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4cc(C)ccc4C)c4ccccc43)c2C1 6059791 LBUYKVMVAGCOIK-FQEVSTJZSA-N 475.654 7.545 0 40 JKAB CN(c1ccc(OCc2nc3ccc(Cl)cc3[nH]2)cc1)S(=O)(=O)c1ccc(Cl)cc1 6135074 ABUONYSPMOTGRI-UHFFFAOYSA-N 462.358 5.274 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c1 8445990 RSMCLKHXMVQHJP-UHFFFAOYSA-N 475.639 5.674 0 40 JKAB CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1ccccc1C(F)(F)F)C(F)(F)F 8637278 JCVBIPDGNPIEDQ-QGZVFWFLSA-N 468.781 5.022 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2ccc3ccccc3c2)c2ccccc12)NCc1ccco1 8649128 BRRIUKLKAYFJMM-UHFFFAOYSA-N 483.593 5.226 0 40 JKAB aggregator O=C(CCNC(=O)Nc1ccccc1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 8718374 QPIFMPJGKHTMRT-UHFFFAOYSA-N 470.451 5.108 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1 8845445 SAJMPEAOUHZICN-AREMUKBSSA-N 463.578 5.322 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2cccc(C)c2)CC1=O 8871348 NCPGBBJRKRIOND-QHCPKHFHSA-N 483.612 6.123 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1 8900950 BBCDTYMZURQVKW-UHFFFAOYSA-N 493.357 6.325 0 40 JKAB COc1cccc2cc(C(=O)Nc3nc(-c4ccccc4)c(C(=O)c4ccccc4)s3)oc12 8960389 AEJLTGNRJPZOBV-UHFFFAOYSA-N 454.507 6.048 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)c3cc(C)n(Cc4cccs4)c3C)o2)cc1 8966011 XQJKZLITQHAXQZ-UHFFFAOYSA-N 453.589 5.172 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](Sc1nnc2n1CCCCC2)c1ccccc1 9126411 MVYBSEFAUNJHJT-LJQANCHMSA-N 480.943 6.149 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCC2=CCCCC2)c2ccccc23)cc1C 9152500 YBEUIDDASGAAQK-UHFFFAOYSA-N 461.591 5.030 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(C)c2C)cc1 9238151 AEDVWHSILSJUJH-PKTZIBPZSA-N 455.587 5.268 0 40 JKAB Cc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc12 9241945 OBGWMWQTTLAQPH-UHFFFAOYSA-N 463.562 6.078 0 40 JKAB O=C(COC(=O)COc1ccc(C2SCCCS2)cc1)Nc1ccc(Cl)c(Cl)c1 9254486 QPOMEFUIIXMFDN-UHFFFAOYSA-N 472.415 5.423 0 40 JKAB CC1(C)Cc2c(c(Cc3ccccc3)nc3oc(C(=O)c4ccc(Br)cc4)c(N)c23)CO1 9273100 QZKKWSFVXBCICK-UHFFFAOYSA-N 491.385 5.846 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2ccccc2)cc1 9308909 CGGTUFXHDODGEP-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccccc2Cl)CCCC3)cc1 9345445 NFPYFYPSTRYVLV-UHFFFAOYSA-N 480.011 7.625 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)s2)cc1 9364236 IJRGLXHYQOILGY-UHFFFAOYSA-N 488.594 5.061 0 40 JKAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1 9386202 JXSVJBSIEJUDKV-UHFFFAOYSA-N 479.945 5.371 0 40 JKAB Cc1ccc(C(=O)NCCn2cc(SCC(=O)NCc3ccc(F)cc3)c3ccccc32)cc1C 9394726 NUQJXDROCOGTKN-UHFFFAOYSA-N 489.616 5.236 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1 9408938 QLFWAAKWEYTHIA-FNZWTVRRSA-N 461.562 5.076 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@H]1c1ccc(C)cc1 9462551 DXNTYQLBOGIISQ-RPWUZVMVSA-N 456.546 6.007 0 40 JKAB Brc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)cc1 9462816 QMGHAOZFCMFBQS-DEQUOLNYSA-N 473.414 7.047 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nnc(Cc3cccs3)n2C2CC2)C1=O 9729285 SUTAYJRLCSCBCG-LJQANCHMSA-N 487.050 5.232 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3cc(C)ccc3OC(F)F)nnc2-c2ccncc2)cc1 9925001 HKXFBHVVGCFADM-UHFFFAOYSA-N 482.512 5.223 0 40 JKAB CCc1cccc2c(C(=O)COC(=O)COc3ccc(C4SCCCS4)cc3)c[nH]c12 9956758 ZBCOAGKKZMIJSV-UHFFFAOYSA-N 455.601 5.404 0 40 JKAB Cc1ccc2sc(N(Cc3ccncc3)C(=O)CCCS(=O)(=O)c3ccccc3)nc2c1C 10254373 DJEHWMNTVCXSBP-UHFFFAOYSA-N 479.627 5.095 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2nc(-c3ccc(C)cc3)cs2)cc1OC 12441901 FVJYBSAXUQAXRH-XYOKQWHBSA-N 460.559 5.282 0 40 JKAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1cc2sc(Nc3ccccc3)nc2s1 12553985 QRNOAIGPMOBZBX-LJQANCHMSA-N 482.606 5.044 0 40 JKAB CCOc1cc(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)ccc1OCCOc1ccccc1 12587887 PNNJMWFHMNDBIP-UHFFFAOYSA-N 496.535 6.197 0 40 JKAB Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)NCC34CC5CC(CC(C5)C3)C4)n2)cc1C 12632421 OFYJHHLDOXKGQV-UHFFFAOYSA-N 485.697 6.581 0 40 JKAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H](C)CCCC(C)C)nnc23)c(C)c1 12633414 HFZMRMVDAXQAEC-FQEVSTJZSA-N 491.661 5.073 0 40 JKAB C[C@@H](NCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1)c1ccccc1Br 12739641 JKPNYXTURCRJJP-GFCCVEGCSA-N 474.811 5.918 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)N(c4cccc(OC)c4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12874930 IPCVEOXPGHHGHD-BTYSJIOQSA-N 465.553 5.568 0 40 JKAB biogenic O=C(CCc1ccsc1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 13109240 DWRNBHFHLCWRPP-GOSISDBHSA-N 477.449 5.779 0 40 JKAB COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2)c1 13497828 ACWUQKJKEWLIJJ-SANMLTNESA-N 478.614 5.141 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 13498012 SNHCHBGLUZJYRX-DEOSSOPVSA-N 468.644 5.190 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498430 KVHOWAADUPSFIB-MHZLTWQESA-N 484.648 5.592 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499580 QTFSLPJJGMZTIX-SANMLTNESA-N 476.669 5.923 0 40 JKAB Cc1cc(SCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)nc2ccccc12 13527238 XYTWNSUCFJIKOM-HXUWFJFHSA-N 458.583 5.777 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(-c3cccc(OC)c3)nc3c2COC(C)(C)C3)cc1 13571793 IATXMUUANBOTHJ-UHFFFAOYSA-N 479.602 5.133 0 40 JKAB CCCCCCOc1ccc(/C=c2/sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1OC 13646487 RBBFCFRASXBFDT-XQNSMLJCSA-N 489.597 5.388 0 40 JKAB CCOc1ccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 13668834 VQAPHNAQCJSCOT-UHFFFAOYSA-N 480.630 5.029 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc2C)cc1 13677912 JOODOJBJZHGLFR-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB FC(F)Oc1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 13942392 VOAUAPAQKJVLDC-SIKLNZKXSA-N 471.301 6.293 0 40 JKAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N[C@H](C)c1ccc(Cl)cc1Cl 14123464 KOCZITDHWNSAJU-CQSZACIVSA-N 476.429 5.487 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 14154597 YZGUSJWGGKMMAT-UHFFFAOYSA-N 482.671 5.384 0 40 JKAB CC(C)(C)c1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)NCc3ccc(F)cc3)no2)cc1 15673724 ZASZKWDQSCTNAO-VXKWHMMOSA-N 463.597 5.253 0 40 JKAB biogenic,in-vitro CCc1ccc(OCc2nnc(SCC(=O)Nc3nccs3)n2[C@@H](C)CCCC(C)C)cc1 15913545 ZBPSUWCGNZWGIZ-SFHVURJKSA-N 487.695 5.994 0 40 JKAB CCC[C@H](C)NC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2OC)c1 16044080 UUBXWGOTOLFEIT-FQEVSTJZSA-N 466.603 5.009 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccccn2)cc1 16789545 FPVTYERTOMCFAW-UHFFFAOYSA-N 486.384 5.376 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)cc1Cl 16845046 XAXCHQPWZQIOJW-UHFFFAOYSA-N 455.992 5.355 0 40 JKAB CCOc1cc(C(=O)NCCc2csc(-c3cccc(F)c3)n2)cc(OCC)c1OCC 17307058 KWCTZEQMKJQPFM-UHFFFAOYSA-N 458.555 5.118 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(Cl)cc3)cc2)c1 20020118 RDCJLSLTEANECY-SFHVURJKSA-N 472.994 5.014 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3cccc(Br)c3)c2)cc1 20042667 YBSVSIDETPBYKS-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 20456038 WCGRHKBWRKWHMK-DEOSSOPVSA-N 469.006 5.114 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 20457613 KKRCMJJYWPFDOA-DEOSSOPVSA-N 498.648 6.190 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC[C@H](C)C4)cc3)cc2)c(C)c1 20483411 SHEOJPQLRYWAJI-NRFANRHFSA-N 491.657 5.588 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccc(C)cc2C)cc1 22275393 VBXQBMQRQUHBBB-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22431446 IGYXLTSUMGOPGB-GOSISDBHSA-N 491.440 5.683 0 40 JKAB Cc1nc2sc([C@@H](c3ccc(Cl)c(Cl)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22627198 FKEXLARGDYNLCB-LJQANCHMSA-N 492.407 5.162 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1Br 22709867 TWQOANBFESQHTC-UHFFFAOYSA-N 473.779 6.640 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4csc(C)n4)c3)CC2)c(C)c1 23135118 SQSKSNIGHNZJAM-UHFFFAOYSA-N 483.659 5.083 0 40 JKAB CCCCc1ccc(Nc2nnc(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)s2)cc1 23957060 AVMOXYLZIWQQLU-UHFFFAOYSA-N 457.650 5.831 0 40 JKAB CCc1nc(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nc(N)c1-c1ccc(Cl)cc1 25055158 ZNXFDBZQSPJYBC-UHFFFAOYSA-N 458.374 5.124 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1Cc1cccs1 27489107 JEKVKVRTXBGIHT-AREMUKBSSA-N 489.427 7.949 0 40 JKAB CCCOc1ccc([C@H]2c3c(-c4ccc(OC)cc4)nn(C)c3C(=O)N2CCc2ccccc2)cc1 32593608 PBBUHQBTEDKWQO-NDEPHWFRSA-N 481.596 5.672 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)cc1 33018349 YHHZZCUWJHCEBA-UHFFFAOYSA-N 466.563 6.119 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccccc4C)cc3s2)c1 33018961 OROXBSCUXUMSRD-UHFFFAOYSA-N 462.600 6.288 0 40 JKAB COc1cc(C(=O)Nc2ccccc2I)ccc1OCc1ccc(C)cc1 34807690 TZLUQDDBMIZUSF-UHFFFAOYSA-N 473.310 5.440 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=O)N=C2O)cc1OC 35252939 IQAJHSHFXOFGKI-VZWMTCDZSA-N 458.898 5.041 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2Br)cc1C 36636298 BZUJEKHCDXHMMF-UHFFFAOYSA-N 499.018 5.359 0 40 JKAB CC[C@@H](C(=O)N[C@@H](c1ccccc1)c1ccccc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 38772757 OOLBSCOGZRLISZ-ZEQRLZLVSA-N 471.022 5.099 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4ccc(Cl)cc4)c3)s2)cc1 39768509 SKRZAHSNGDTYCR-UHFFFAOYSA-N 464.934 5.372 0 40 JKAB CC(C)CNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(Cl)cc3)nc2c1 40451005 SNFUBJIUEPNVOY-UHFFFAOYSA-N 486.037 5.067 0 40 JKAB COc1cccc(CN2C(=O)C(O)=C(c3ccccc3)[C@H]2c2cccc(Br)c2)c1 40485486 LQEGIPHERBFAFU-JOCHJYFZSA-N 450.332 5.511 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 44884169 KFTDGUCGOXUMIR-RPLLCQBOSA-N 478.614 5.580 0 40 JKAB COc1ccc(N(Cc2nc(-c3cccc(C)c3)oc2C)S(=O)(=O)c2cccs2)cc1 48989960 DQLPIOBDXCEANL-UHFFFAOYSA-N 454.573 5.424 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NC5CCCCCC5)C4)nc23)cc1 49421265 XNONAAJCQIHKTH-LJQANCHMSA-N 464.635 5.015 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1 57427840 NSINVTMQTOVVKT-UHFFFAOYSA-N 474.992 5.600 0 40 JKAB O=C(c1ccccc1O)N1[C@H](c2ccccc2)Oc2c(ccc3cccnc23)[C@H]1c1ccccc1 59382529 VUMPVVNIYMXIOY-OFSOJUDTSA-N 458.517 6.263 0 40 JKAB O=C(Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1)c1cc(-c2ccco2)on1 70635135 ICNMHBFOBDJEGB-UHFFFAOYSA-N 452.439 5.350 0 40 JKAB Oc1ccc(/C=C2\c3cc(O)cc(O)c3[C@H](c3ccc(O)cc3)[C@@H]2c2cc(O)cc(O)c2)cc1 72320223 BIQMSWPBPAKGSE-QTYXYPOXSA-N 454.478 5.390 0 40 JKAB biogenic,in-vitro O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1cc(Cl)ccc1Cl 72333405 WLOIRQXBECMYDX-UHFFFAOYSA-N 485.396 5.764 0 40 JKAB CCOC(=O)c1ccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3C(=S)Nc2ccc(Cl)cc2)cc1 100433946 ZIYVAXAKTBYEDQ-SFTDATJTSA-N 487.025 5.031 0 40 JKAB CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCCC4)CC1 101342432 SJGSPNUHQGBTRZ-HDICACEKSA-N 469.578 5.298 0 40 JKAB CSc1ccccc1NC(=O)COC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)c(C)c1)(C3)C2 101920848 SFSOUQBGJMGHFJ-VHDHYXBKSA-N 463.643 6.045 0 40 JKAB Cc1ccc(SCCSc2nnc(COc3ccccc3F)n2[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 102327284 LLOFHPILYDIJJB-BESBDSHLSA-N 497.705 7.186 0 40 JKAB CCCOc1cccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)c1 102646589 SUYHFAZTIDTEFN-HSZRJFAPSA-N 472.507 6.830 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)cc2)c1 107810666 CDJPTQSOSFYNFR-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3Cl)c(Br)c2)cc1 108932233 QBJJRZZGGVFQMF-UHFFFAOYSA-N 473.798 6.295 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C5C(=O)NC(=O)NC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118928971 OAAAZVHOXPGMEK-AWLZHNIJSA-N 496.736 6.626 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 222628798 WUQOABJHWWKXLV-SANMLTNESA-N 497.466 5.948 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 223180121 UZBVFEUUOKBDRX-HHHXNRCGSA-N 474.670 5.313 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1C(C)C 223277592 QLBKNGXPOJARRC-HXUWFJFHSA-N 498.620 5.339 0 40 JKAB Fc1cc(Br)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 223364106 LHNSCNDUJUMBBW-VXKWHMMOSA-N 498.377 6.009 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223418685 BAYRLYCPKJZYLO-NSOVKSMOSA-N 482.653 5.730 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 223422333 DRKXIAWVNDMREY-AMGIVPHBSA-N 493.047 5.582 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc2C)c1 223601784 DGEYHOFCGZDUQX-UHFFFAOYSA-N 474.582 5.066 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4C)c3)s2)cc1 223747183 JUOUEQFGXATMLA-UHFFFAOYSA-N 478.599 5.183 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)cc1 223826136 BEVIHZKSYVHWRQ-FTJBHMTQSA-N 454.599 5.757 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n(-c2ccccc2)c1C 223879263 KHMANEPLYWCGJN-IZZNHLLZSA-N 454.599 5.680 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1Cl 223922678 SQJKUBSQGVHDKM-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)c(C)c1 224140203 XUYRSYGYVIHMER-NDEPHWFRSA-N 472.629 5.157 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccccc1C(C)(C)C 224170414 LQZFSOFWUGHNRJ-UHFFFAOYSA-N 486.381 6.726 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224224935 SBUKMHGXWDFKGE-AREMUKBSSA-N 477.048 5.746 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc2ccccc2c1Br 224256336 WWUCHIFZWFYRQA-JOCHJYFZSA-N 497.433 5.233 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 224285761 VWNDNIHBRBBHLF-AREMUKBSSA-N 493.047 5.502 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224321860 RJFPLQCIIIRALX-AREMUKBSSA-N 477.048 5.746 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224406975 ULXMPNHLOIFAIG-QFIPXVFZSA-N 465.396 5.541 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1ccccc1Cl 224483773 JEBIZEIMDOVKNG-UHFFFAOYSA-N 476.356 6.241 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)ccc1Cl 224758398 JCZZFFSWAAAWTE-AREMUKBSSA-N 479.020 5.192 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224782557 DVFVJUOEVLTRRW-NDEPHWFRSA-N 456.630 5.401 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)cc1 224791729 XQDKWFQAJJXRRE-PQPBAKKCSA-N 464.565 5.882 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 224837130 SFHVYSPLUWZMSM-HSZRJFAPSA-N 495.516 6.196 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 224847834 XRSCGADAVFPRGO-HSZRJFAPSA-N 495.516 6.364 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)cc1 224848355 FWCJSMAZRVGRJL-IZZNHLLZSA-N 486.597 5.075 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1-c1ccccc1 224903272 MENUKVXAZHFHMJ-UHFFFAOYSA-N 499.636 5.524 0 40 JKAB COc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224972344 NDGUNYRNDKCLSW-XMMPIXPASA-N 498.667 6.083 0 40 JKAB COc1ccc(CN(C(=O)CCc2cccc3ccccc23)[C@@H](C)C(=O)NC2CCCCC2)cc1 224975783 IRRLHDMQJGDDHW-QFIPXVFZSA-N 472.629 5.647 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 225274376 TZOZSBJVDIGYAM-HZPDHXFCSA-N 485.452 5.698 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 225596039 JQSHKBWCOSKRBN-MRXNPFEDSA-N 453.435 5.418 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 225643586 CYBNCRZCMMMJQC-GBXCKJPGSA-N 458.643 5.398 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(F)cc2)Cc2ccc(Cl)c(Cl)c2)cc1 226015621 VQLQRZKNYVKETD-UHFFFAOYSA-N 495.403 5.295 0 40 JKAB O=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2cccc(Br)c2)n1-c1ccccc1 253394029 ZXBCKHZTGVPGAK-UHFFFAOYSA-N 488.410 6.436 0 40 JKAB CC(=O)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 253575058 UEAHDXNBOHLSCM-PWDLWGEKSA-N 490.728 8.186 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(C(=O)O)ccc2OCC(C)C)C1 257287185 POWFRZBEWGYXHT-ARNLJNQMSA-N 459.970 5.561 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cccnc3-c3cncs3)o2)c1 257317261 VJAXGNRNTILODL-NRFANRHFSA-N 460.559 5.160 0 40 JKAB Cc1ccccc1CCN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)cc1)O2 257326995 WZKKJDYMQWYBKV-MUUNZHRXSA-N 477.988 5.354 0 40 JKAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc2c(c1)CCCC2 260945442 VDJDHCGZNVVBDU-ZCYQVOJMSA-N 489.081 5.028 0 40 JKAB COc1cc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)ccc1OC(C)C 263585977 ONFHKSKZLRQQLT-RUZDIDTESA-N 473.573 5.218 0 40 JKAB biogenic O=C(O)c1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)c3ccccc32)o1 408543992 RGTWZGJVZUVUFJ-JJFYIABZSA-N 476.485 5.356 0 40 JKAB COc1cc(C(=O)Nc2cccc(Cl)c2Cl)cc(Br)c1OCc1ccc(C)cc1 408554719 UFDMPGSJVCWHLQ-UHFFFAOYSA-N 495.200 6.904 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Oc3ccccc3)C2)cc1C 408560819 QFVTVOJPTYASHA-NRFANRHFSA-N 494.613 5.225 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSCc3ccccc3Br)ccc21 408576276 RUMWCWZGCFAPKM-UHFFFAOYSA-N 453.405 6.449 0 40 JKAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)NC1CCCCC1 408586235 ATZUSDWMVCNHNJ-CQSZACIVSA-N 471.406 5.010 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cccc1C(C)C)C1CCCCC1 408620030 JAENKRLLDVTUMK-UHFFFAOYSA-N 472.651 5.398 0 40 JKAB O=C(O)/C(=C/c1cc(Br)ccc1O)Sc1nnc(-c2ccc(Cl)cc2)o1 408635322 ZGFHJYHLFOJCNG-ZSOIEALJSA-N 453.701 5.076 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1 408668105 COLNISORJNNDCT-UHFFFAOYSA-N 469.722 5.464 0 40 JKAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 408693896 AVCMEVLDFHCABU-JOCHJYFZSA-N 458.967 5.245 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(Br)cc2)c1 408696465 BPMZSJIWPTYXLQ-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 408697194 FVJJNHPMHPGZHQ-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB CC[C@@H](C)NC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 408728728 SCAKXUAPSLWWKF-LJQANCHMSA-N 471.022 5.572 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S1 408800952 QLABBTCTXODGAQ-UHFFFAOYSA-N 453.946 6.130 0 40 JKAB COc1cc(Cl)c(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1OC 408802783 HHWRMPLMVKPCCH-LCMSMHOWSA-N 472.030 6.411 0 40 JKAB CCOC(=O)Oc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1OC 408810852 MZTYHAFQTZBGSM-QHJBJVPESA-N 495.621 6.285 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1cccc(C)c1 409016328 RIOYANKXLZUPQD-KEBDBYFISA-N 476.392 5.790 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1CCOc1ccc(F)cc1 409052686 JDSWPADCRXGZAE-HAHDFKILSA-N 483.948 6.173 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1cc(Cl)ccc1C)S(=O)(=O)c1ccc(Cl)cc1 409064213 OJLCEUPKCAAASM-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1OCC 409140704 IBZPWTNBJNLSBW-GOSISDBHSA-N 498.826 5.707 0 40 JKAB COc1c(Cl)cc(Br)cc1C[C@@H]1SC(=O)N(c2ccc(Cl)cc2)C1=O 409146895 VLEUNBXOKZMDLT-AWEZNQCLSA-N 461.164 5.576 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)c1 409162241 YVJCPJAMQGMDCN-UHFFFAOYSA-N 460.603 5.710 0 40 JKAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 409178898 JQTIIUVXRMWKES-CXUHLZMHSA-N 469.006 6.090 0 40 JKAB CCc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccc(Cl)c(Cl)c4)cc3C2=O)cc1 409179581 SKGQVJOTUCYLOW-UHFFFAOYSA-N 454.309 5.713 0 40 JKAB Clc1ccccc1COc1ccc(CNc2ccc(Br)cc2)cc1Br 409198418 ACKZCOPIYVEUDI-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCCOc3ccccc3)cc2)C1=O)c1ccccc1 409221693 AAFOAABMNJXHNR-JJIBRWJFSA-N 459.523 5.064 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C 409339019 DHQCNBDIXKJGEI-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1 585267482 NUIXFOZJAGMRCR-SSEXGKCCSA-N 489.587 6.003 0 40 JKAB Cc1ccc(CN(CCC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(C(C)(C)C)cc2)O3)cc1 585268012 UFWJAMFQKMFTBY-YTTGMZPUSA-N 499.651 6.346 0 40 JKAB CC(C)N1CCOc2ccccc2CCCCC2(CCN(Cc3ccccc3F)CC2)C1=O 643588720 HRFZJQPERVLNBV-UHFFFAOYSA-N 452.614 5.450 0 40 JKAB COc1ccc([C@@H](NC(=O)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@@H]45)[C@H]32)C(C)C)cc1OC 1083103394 VUKYGCWKRDSUIU-JCDURZGSSA-N 467.654 5.006 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CC(c3ccccc3)c3ccccc3)cc2)cc1 688700 AJCIGUPBLHTXPT-UHFFFAOYSA-N 470.594 5.957 0 40 JKAB COc1ccc([C@H]2[C@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccc(C)c(C)c2)cc1OC 720691 VQIPYJFQSMXXMS-DQEYMECFSA-N 451.950 5.818 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2CC)cc1 903551 MMKPOCRDCYDMLX-UHFFFAOYSA-N 498.958 5.842 0 40 JKAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nc2ccccc2c1=O 905630 JFFRQTYWVPWCAL-UHFFFAOYSA-N 465.962 5.169 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)Cc1ccsc1 1364935 HDALRGSVKXYQPE-DEOSSOPVSA-N 452.645 5.571 0 40 JKAB COc1ccc(-c2nc(N3CCCC3)c3sc(=S)n(-c4ccccc4)c3n2)cc1OC 1423830 PCTWMVHBNVBNMM-UHFFFAOYSA-N 450.589 5.496 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2ccccc2OCC)c1C 1438277 KBCWMSPEOQKYCN-UHFFFAOYSA-N 470.522 5.276 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(Br)cc2)N2CCOCC2)c1C 1448767 FQYJKUFNPDCEDB-FQEVSTJZSA-N 475.408 5.394 0 40 JKAB Cc1cc(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)ccc1Cl 1813419 VLCMAFXQQRFVBF-UHFFFAOYSA-N 481.423 7.318 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Br)c1OCc1ccccc1Cl 2061419 LLDBRZVQZGENAJ-NDENLUEZSA-N 498.760 6.035 0 40 JKAB CC(C)(C)c1ccc(C(=O)Oc2ccc3ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc3c2)cc1 2069634 KLNICRHDWGFLBC-UHFFFAOYSA-N 480.604 7.873 0 40 JKAB Cc1cc(OC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 2093735 DSJZBDLZYAEDHR-OAQYLSRUSA-N 477.557 5.306 0 40 JKAB biogenic CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccc(OC(F)(F)F)cc1 2186355 ZOIUNRVHCUNGNC-KRWDZBQOSA-N 475.496 5.407 0 40 JKAB Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)c1C 2341373 VPKXBMVOICXCNV-UHFFFAOYSA-N 473.385 6.098 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cccc4ccccc34)n(Cc3ccco3)c(=O)c2c1C 2396376 PRTVVUVVKMRXFM-UHFFFAOYSA-N 475.595 5.600 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1 2453138 NFFOXFKZHQELJQ-UHFFFAOYSA-N 463.434 6.300 0 40 JKAB C[C@H]1CCCCN1C(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 2621238 LYMCLNALUFZAAP-INIZCTEOSA-N 465.600 5.200 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)N1CCc2ccccc21 2660734 YAEAJQZCFBLUPI-UHFFFAOYSA-N 476.989 5.181 0 40 JKAB COc1ccc(S(=O)(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1 2715982 UFCWUXGWMOSFNW-UHFFFAOYSA-N 496.585 5.594 0 40 JKAB CC(C)(C)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)cc1 3274282 IATQHZXNNWFUEC-UHFFFAOYSA-N 490.698 6.201 0 40 JKAB Fc1ccccc1-c1nnc(SCCOc2ccc(Br)cc2)n1C1CCCC1 3296051 JYDDUAVKNNUEHV-UHFFFAOYSA-N 462.388 6.133 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2cccs2)cc1 3312391 VVMKUQPOIJCSKB-KRWDZBQOSA-N 458.605 5.104 0 40 JKAB CC(C)c1ccc(-c2cc(NC(=O)COC(=O)COc3ccccc3F)n(-c3ccccc3)n2)cc1 3433313 SQXZKIDIPUZQDR-UHFFFAOYSA-N 487.531 5.363 0 40 JKAB COc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)o1 3627207 LDIPDLGRZWLUON-DEOSSOPVSA-N 464.443 6.745 0 40 JKAB O=C1O[C@H]2[C@H](O1)[C@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 5663302 MVZKHKCLZYSPPH-IQXRZRKZSA-N 470.524 5.974 0 40 JKAB Cc1cccc(C)c1NC(=O)C1=NC(=S)N[C@H](c2ccccc2)[C@@H]1c1nc2ccccc2s1 5811869 SPWXIQKUXMNZHY-RBBKRZOGSA-N 470.623 5.706 0 40 JKAB CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)n1 8455427 LAYGSBQLNPJVMR-FACSGPCESA-N 457.024 6.116 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3O)n([C@@H]3C(=O)Nc4ccc(Br)cc43)n2)cc1 8815572 BRUQBCCPAQGIDM-QHCPKHFHSA-N 476.330 5.235 0 40 JKAB COc1ccc(-c2nc(-c3ccc4c(c3)C(=O)c3ccccc3-4)c(-c3ccccc3)[nH]2)cc1OC 8853403 XHXOURIHYSQTSY-UHFFFAOYSA-N 458.517 6.639 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2c(C)cccc2C)CC1=O 8871368 CVPAAOIRBMVCSX-NRFANRHFSA-N 455.558 5.261 0 40 JKAB COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)C(=O)c2ccc(Cl)c(Cl)c2)cc1 8873527 GQWNNSKLNGGFEC-UHFFFAOYSA-N 492.712 6.255 0 40 JKAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)c1ccc(Br)cc1 9053307 YYXPAWORXXSGBG-INIZCTEOSA-N 479.403 5.514 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1)c1ccccc1 9063699 ATQYYJYRHVBPFS-LJQANCHMSA-N 494.010 5.821 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)CC(c3ccccc3)c3ccccc3)C(C)C)n2)cc1 9095275 WNXOTRJWFBXNKV-UHFFFAOYSA-N 455.558 5.704 0 40 JKAB CC(=O)c1ccc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)cc1 9101837 XHIAUEKBBDWDSU-UHFFFAOYSA-N 461.468 5.244 0 40 JKAB CC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Sc4ccccc4)cc3)=NN12 9108922 BDVQRSZNMVOHME-AREMUKBSSA-N 469.610 5.720 0 40 JKAB COc1ccccc1[C@H]1c2c(oc3ccc(Br)cc3c2=O)C(=O)N1c1nc(C)cs1 9215562 IWXPWMSNAUSCNX-SFHVURJKSA-N 483.343 5.079 0 40 JKAB Cc1cc(-c2nc3cccnc3s2)ccc1NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 9278513 XGCULPFUZDSPQU-UHFFFAOYSA-N 467.469 5.625 0 40 JKAB COc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(C)=O)cc1 9301100 JDOSOMGJNYKFSU-XMMPIXPASA-N 471.944 5.555 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2sc3ccccc3c2Cl)CC1 9303960 NZWRPDQHIAXZRG-UHFFFAOYSA-N 476.429 5.765 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)n(-c2ccc(OC)cc2)c2nc3ccccc3nc12 9353374 TVADSXFTNSEUCG-QGOAFFKASA-N 492.535 5.411 0 40 JKAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccc4ccccc4c3)scc12 9381344 ZYNPAPBADPEBFX-UHFFFAOYSA-N 469.522 5.029 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 9410358 QWYXBBHNWWJDRA-VXKWHMMOSA-N 494.521 5.657 0 40 JKAB O=C(Cc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1)N1CCCC[C@@H]1c1cccnc1 9424939 ZLJATCGIPAGIHH-QGZVFWFLSA-N 462.418 5.866 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 9426132 KFDWQLLDUYWBCE-QGZVFWFLSA-N 475.639 6.576 0 40 JKAB O=c1c2c3c(sc2n2c(SCc4c(Cl)cccc4Cl)nnc2n1-c1ccccc1)CCC3 9450423 JEGRVGTWQAERBB-UHFFFAOYSA-N 499.448 6.183 0 40 JKAB O[C@H](CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)c1ccccc1 9469371 ZVSNZDUOIHIDTG-HXUWFJFHSA-N 476.652 5.995 0 40 JKAB CC[C@H](C(=O)Nc1c(C(=O)Nc2ccc(OC)c(OC)c2)oc2ccccc12)c1ccccc1 9518449 ZHKXGQNQSFCBML-IBGZPJMESA-N 458.514 5.835 0 40 JKAB O=C([C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccccc1)N1CCOCC1 9588779 QADJWZLTIFEKOA-QHCPKHFHSA-N 482.675 5.128 0 40 JKAB CC[C@]1(C)N=C(SCC(=O)Nc2ccc(OC)cc2)C(c2ccc(Br)cc2)=N1 9599288 VMLYSDMITJMSKJ-NRFANRHFSA-N 460.397 5.157 0 40 JKAB CSCC[C@H](NC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1)c1nc2ccccc2[nH]1 9634953 HHYWLLJVDGUZJP-FQEVSTJZSA-N 494.690 5.011 0 40 JKAB COC(=O)c1c(SCc2ccccc2C)nc2ccccc2c1OCc1cccc(OC)c1 9640169 FKSPLQQRBPEVDE-UHFFFAOYSA-N 459.567 6.210 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C(=O)N(C)C)c3ccccc3)n2C2CCCCC2)cc1 9646443 RTCSGDCUIZDSKO-JOCHJYFZSA-N 450.608 5.381 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccccc2SC[C@H]2CCCO2)cc1 9666098 YOFMJSQINFRVOT-HXUWFJFHSA-N 462.571 5.471 0 40 JKAB COc1ccc([C@H]2CCCN2Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c(OC)c1 9683702 WXEYXZXWDLUMNU-HXUWFJFHSA-N 465.550 5.145 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)N[C@H](c2cccs2)C(C)C)nnc1-c1cccnc1 9804500 UICWTTQVEMHTKG-DEOSSOPVSA-N 491.686 6.120 0 40 JKAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(C)c(C)c1 9855909 QBLXTYXUUZPIGI-UHFFFAOYSA-N 456.517 5.190 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1 9892112 AORBQJTWFBDPOS-XCVCLJGOSA-N 478.824 5.752 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 9892129 SAAYRTZNQNGRRY-UHFFFAOYSA-N 486.380 6.245 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3nn(-c4ccc(CC)cc4)nc3c2)cc(OCC)c1OCC 9906404 LTZSFGRIUROPHU-UHFFFAOYSA-N 474.561 5.431 0 40 JKAB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccc(C)cc1 9906851 MOXOJFMODNNNEU-SANMLTNESA-N 481.556 5.102 0 40 JKAB Cc1cc2nc(N(Cc3ccccn3)C(=O)CCCS(=O)(=O)c3ccccc3)sc2cc1C 10218469 FBTQZEQVRPBRCI-UHFFFAOYSA-N 479.627 5.095 0 40 JKAB Cc1ccc(C(=O)Oc2ccc([C@@H]3Oc4ccccc4[C@@H]4CC(c5ccc(C)cc5)=NN43)cc2)cc1 12124408 ZHCWKUBSAVXAFK-JDXGNMNLSA-N 474.560 6.765 0 40 JKAB COCCn1c(SCC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)nnc1-c1ccccc1 12353337 AAEBOZCQUZHZOJ-HXUWFJFHSA-N 472.614 5.228 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCC45CC6CC(CC(C6)C4)C5)c3N2)cc1 12420613 RGTPODQVQVCXGT-APZAGKFZSA-N 488.554 5.498 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3c2ccc2ccccc32)cc1OCC 12486011 LKFDVLZMKYGYBP-UHFFFAOYSA-N 469.972 6.725 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c(C)n1C[C@@H]1CCCO1 12551114 JVCLYTGDVVWJET-NRFANRHFSA-N 476.602 5.159 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)Nc3c(C)cc(C)cc3C)[C@@H]2c2cccs2)cc1 12551181 YJKBWYWHLQZDMC-QFQXNSOFSA-N 476.598 5.258 0 40 JKAB COc1ccc(CNC(=O)c2cc(-c3ccc(C)cc3)nc3nc(N4CCCCC4)sc23)cc1 12637383 RKPKABCDWRMNEJ-UHFFFAOYSA-N 472.614 5.596 0 40 JKAB COc1ccc(-c2nsc3c(N4CCN(c5cc(Cl)ccc5C)CC4)ncnc23)cc1 12639541 DHXGBIWJTCHOID-UHFFFAOYSA-N 451.983 5.050 0 40 JKAB FC(F)(F)Oc1ccc(Nc2nnc(SCc3nc(-c4ccccc4Cl)no3)s2)cc1 12643473 COWGSUKWYWJBCS-UHFFFAOYSA-N 485.900 6.176 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)NCCCc1ccccc1 12648000 ZPXNWGWCHTXPQX-UHFFFAOYSA-N 484.641 5.418 0 40 JKAB CCN(CC)CCCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nc2ccccc2c1=O 12782032 PUALGPSCJDRSRL-UHFFFAOYSA-N 487.069 5.129 0 40 JKAB COC(=O)c1ccc2ccccc2c1OCC(=O)NCCC(c1ccccc1)c1ccccc1 12789524 GGEPZOVXKZGXOV-UHFFFAOYSA-N 453.538 5.344 0 40 JKAB COc1ccc(NC(=O)[C@H](C)SCc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)cc1OC 12907753 UVDVUTXMNPXWLE-ZDUSSCGKSA-N 499.589 5.068 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccc(F)cc3)n(-c3ccc(F)cc3)c2=S)cc1OC 13071961 MLHLBZSMUUGYBB-UHFFFAOYSA-N 482.556 5.455 0 40 JKAB COc1cccc(CC(=O)OCC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)c1 13097027 WGNFHYMJXSCACE-WBIMHIKKSA-N 494.591 5.604 0 40 JKAB O=C(COc1ccc(Br)cc1F)Nc1nc(-c2ccc3ccccc3c2)cs1 13102374 ACCNFUANXYWVHC-UHFFFAOYSA-N 457.324 5.882 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ccc2c(c1)OC1(CCCCC1)O2 13116102 NJRLPOCEENHMNQ-UHFFFAOYSA-N 480.565 5.582 0 40 JKAB COc1ccc(-c2csc(N(Cc3ccccc3)C(=O)/C=C/c3ccco3)n2)c2ccccc12 13149740 TZDUJHZTRVHZLD-DTQAZKPQSA-N 466.562 6.812 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 13305158 WDIPRPHUAKTYOI-HHQODBOJSA-N 483.162 9.158 0 40 JKAB O=C1S/C(=C/c2cccc(Br)c2)C(=O)N1CNc1ccccc1Br 13305299 KEXBVOKKDVXKFU-OQLLNIDSSA-N 468.170 5.318 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)Cc2cccs2)o1 13497522 FHKFTDRCJRZMPG-VWLOTQADSA-N 450.604 5.063 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499118 MGIYYMAYEVWTCU-AREMUKBSSA-N 486.664 5.676 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1 13499250 PAJHBJTWHWYNOM-MHZLTWQESA-N 490.696 6.258 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499453 PUPUPLTVXFKAHS-XMMPIXPASA-N 492.693 5.882 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499545 LDZYBYREBWYIAH-RUZDIDTESA-N 472.637 5.430 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCCC1 13500187 RWFQHDPVVVDDAZ-XMMPIXPASA-N 480.657 5.344 0 40 JKAB Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1F 13502636 ZIVKJJRPCGEMTC-UHFFFAOYSA-N 490.604 5.549 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4cc(C)ccc4C)cc3c2)S(C)(=O)=O)cc1 13584157 WZMBSXUSRQJSHB-UHFFFAOYSA-N 478.639 6.045 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)cc1OC 13776165 HKJVTHSMXOVXCA-ZBLYBZFDSA-N 494.975 6.007 0 40 JKAB COc1ccc([C@H](NC(=O)c2cc(Br)c(Br)s2)c2ccccc2)cc1 14075800 PXBKVHRFKFMHNP-QGZVFWFLSA-N 481.209 5.801 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)COc3ccccc3-c3ccccc3)n2)cc1 14076327 OYHJLFAHFKGPQK-UHFFFAOYSA-N 457.555 5.131 0 40 JKAB CCOc1cc(Br)c(CSc2nnc(-c3ccccc3F)o2)cc1OCC 14093480 IFTVAPWMSXYIRA-UHFFFAOYSA-N 453.333 5.728 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)c3ccc(Br)cc3)n2)cc1 14152914 VLKMOFTXWYJHRY-UHFFFAOYSA-N 467.310 6.208 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 14155324 QSDKTIOOLBJDOC-DEOSSOPVSA-N 487.046 5.370 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(C)cc1I 14275958 IYWXYIPNCNPHBL-UHFFFAOYSA-N 486.378 5.702 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccc(C)cc2C)cc1 14412025 QGIUZQIWDQIVJA-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc12 16042234 GSNFRVTXHWARMI-RUZDIDTESA-N 499.563 5.497 0 40 JKAB biogenic Cc1ccc(OCc2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccc(C)cc2)cc1 16789386 JRJCDCFYHFFDIK-UHFFFAOYSA-N 470.425 7.062 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc(Cl)c(Cl)c4)o2)N3)C1 17085939 QDLVOGMKUBZGPJ-YEJXKQKISA-N 475.441 7.320 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@H]1SC(Nc2ccccc2)=C(c2nc3ccccc3s2)C1=N 18145871 LWYDPGRQTYLOHQ-QFIPXVFZSA-N 491.041 6.813 0 40 JKAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 20043509 JYTIWPLGGVJCSL-MRXNPFEDSA-N 492.519 5.475 0 40 JKAB Clc1ccc(CN(Cc2ccccc2)[C@@H](c2cccs2)c2nnnn2C2CCCC2)cc1 20098663 ZSDGNRIOOWGFQX-DEOSSOPVSA-N 464.038 6.295 0 40 JKAB CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 20459868 NZSPTELCDPUPQV-IBGZPJMESA-N 468.644 5.423 0 40 JKAB COc1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccccc4)nc3C)nn2)c(OC)c1 20515745 RZJNVWWIIAKYGQ-UHFFFAOYSA-N 478.599 5.324 0 40 JKAB O=C(C[C@@H]1SC(N2N=C(c3cccs3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccc(F)c(F)c1 20903919 JYBBSGQVXULRSY-FPOVZHCZSA-N 496.564 5.204 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3n2)cc1 20969702 PNIUZMZNDPUUIL-UHFFFAOYSA-N 460.406 5.711 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cccc(Br)c2)cc1 20970110 FDLJEERJZXWOSI-DEOSSOPVSA-N 487.401 6.289 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)cc1Cl 21580154 UOAHFHJETUZQMZ-UHFFFAOYSA-N 480.977 5.417 0 40 JKAB O=c1[nH]c(SCc2nc(-c3ccc(Br)cc3)no2)nc2c(-c3ccccc3)c[nH]c12 21731014 SZAWUAVYUKTIAS-UHFFFAOYSA-N 480.347 5.023 0 40 JKAB Cc1ccc2c(c1)c(=O)n(CCCOC(C)C)c1nnc(SCc3c(F)cccc3Cl)n21 21884006 CVRACBIIYZVXEM-UHFFFAOYSA-N 474.989 5.253 0 40 JKAB O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cc(Br)ccc1Cl 22537713 MZTZNVHJANVZHN-UHFFFAOYSA-N 455.695 5.155 0 40 JKAB O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1cccc(Cl)c1Cl 22564903 LNZSGVVBILFFJO-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2csc(-c3ccco3)n2)CC1 22930848 LAULHEBESPYFPJ-OAHLLOKOSA-N 489.523 5.351 0 40 JKAB CC(=O)N[C@@H](CC(=O)Nc1cc(Cl)cc(Br)c1OC(F)F)c1ccc(C)cc1 24968595 FDGJWHYBWRUCEK-HNNXBMFYSA-N 475.717 5.218 0 40 JKAB COc1cc(CN(C(=O)c2oc3ccc(Cl)cc3c2C)c2ccccn2)cc(OC)c1OC 27663604 ZRUJJVDEWRJQNY-UHFFFAOYSA-N 466.921 5.662 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CN[C@H](C)c1ccccc1 28296677 AADVVCGTHFIIKX-IRPSRAIASA-N 474.648 7.304 0 40 JKAB COc1ccc(/C=C/c2nc(-c3ccccc3O)n(-c3nc4ccccc4s3)n2)cc1OC 30947651 LLYWHJBXNLIDBO-WYMLVPIESA-N 456.527 5.437 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)C(c2ccc(N(C)C)cc2)C(C(=O)Nc2ccccc2)=C(C)N1 31830023 ZJXLSQWDLZPNFM-UHFFFAOYSA-N 466.585 5.265 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Br)c4)nc3c2)cc1 32115666 WCFOBHADOCNPAD-UHFFFAOYSA-N 453.292 5.527 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=N/[N+]2=C2/NC(=O)S/C2=C\c2ccccc2Cl)cc1 32594627 MXTLMNNTZKVLPF-IBNIFWCESA-O 474.993 6.106 0 40 JKAB CC(C)COc1ccc(C(=O)N/C(=C\c2ccc(OC(C)C)cc2)C(=O)NCc2ccco2)cc1 33414302 RZPAYBWUQBQINQ-QQXSKIMKSA-N 476.573 5.189 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccc(Cl)cc1 33804088 RXORHHZPGGZTIC-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3n2)cc1 34857289 IHFYKGYESPCHLP-UHFFFAOYSA-N 495.608 6.041 0 40 JKAB O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S 35039529 FBZPMZHRHJBETB-HYARGMPZSA-N 495.025 5.394 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 35240724 FTDNUSNJUPDSQF-MRXNPFEDSA-N 485.024 7.196 0 40 JKAB Cc1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)C(c2ccccc2)c2ccccc2)c1 41077214 DRLPKMQNODTNEX-UHFFFAOYSA-N 479.536 5.254 0 40 JKAB Cc1cc(C)c(NC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5C)no4)c(C)c3c2=O)c(C)c1 49421750 YEZWEHPYVXCQOV-UHFFFAOYSA-N 499.596 5.356 0 40 JKAB O=C(CCCOc1cccc(Br)c1)Nc1ccccc1NC(=O)c1cccs1 58357073 BDKWBXISAXGJHA-UHFFFAOYSA-N 459.365 5.561 0 40 JKAB CSc1nnc(CCCNC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)n1C1CCCC1 59849612 BTBDJEQCDQIGSI-IBGZPJMESA-N 464.635 5.298 0 40 JKAB O=c1c2ccccc2nc(SCc2ccccc2C(F)(F)F)n1Cc1ccc(Cl)cc1 67259598 HAWAYOLCYKGRNG-UHFFFAOYSA-N 460.908 6.409 0 40 JKAB COc1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C)cn1 72326120 UWQTXBKPCBPSHI-SEGADCSLSA-N 498.708 5.436 0 40 JKAB biogenic O=C(c1ccc(Br)o1)N1N=C(c2cccs2)C[C@H]1c1cccc(Br)c1 79046885 GCIKERWAUJQGPY-AWEZNQCLSA-N 480.181 5.858 0 40 JKAB COc1ccc(OC)c([C@@H]2CC(c3c(-c4ccc(C)cc4)c4ccccc4[nH]c3=O)=NN2C(C)=O)c1 95946350 OQKGRSTUUOHGRP-VWLOTQADSA-N 481.552 5.218 0 40 JKAB COc1ccccc1CC(=O)N1C(=S)N(c2ccc(F)cc2)[C@@]2(C)C[C@H]1c1cccc(OC)c1O2 100034324 NTDFVKQDAOLTRO-KDYSTLNUSA-N 492.572 5.259 0 40 JKAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NCc5ccccc5CN5CCCC5)(C4)C2)C3)cc1 100804700 WXVDYHXFQJYTRT-GVYIAWKKSA-N 458.646 5.445 0 40 JKAB C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccco1 102217696 IDSPQLJQCKACGL-IUVQAAGXSA-N 456.999 5.920 0 40 JKAB C[C@H](OC(=O)c1ccccc1SCC(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)C(=O)c1ccc(F)cc1 102401771 KSXKJWWTQCGDDP-PHTMTLDSSA-N 483.605 5.287 0 40 JKAB CCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(Cc2ccccc2)n1 103298776 FQBMBQTWKSPVKI-UHFFFAOYSA-N 472.541 5.308 0 40 JKAB CCCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CCC2 104699548 NWVGESFVPSXOEM-MNDPQUGUSA-N 462.977 5.838 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 107827728 HPVDYBAEZDSQEW-UHFFFAOYSA-N 498.760 6.445 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 107955796 ROVYJXIYDUIDFP-LJQANCHMSA-N 463.434 6.024 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 222547954 QBWGSQANNYNIDF-SSEXGKCCSA-N 498.667 5.635 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1 222637115 CWNHWKRCVCCBPL-CYBMUJFWSA-N 459.826 5.292 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 222744233 IIQGBTLMNGRFRW-NRFANRHFSA-N 495.447 5.275 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 222859995 DNQHIXYMBPJCDB-MRXNPFEDSA-N 451.007 5.044 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(N(Cc4ccccc4C)S(C)(=O)=O)cc3)s2)cc1 222867147 AIHOAJQEFHYROW-UHFFFAOYSA-N 492.626 5.040 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 223077064 JRUXMUXFOYDRFA-LJQANCHMSA-N 471.022 5.284 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223212907 RGRMNNHSRRTTGW-AREMUKBSSA-N 493.047 5.420 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 223346894 PKPAMYOOQZQDNH-IBGZPJMESA-N 451.394 5.094 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccccc1 223404952 SDRASCWCRVBRHT-QFIPXVFZSA-N 464.631 5.247 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 223497690 HVUAKEKBBNOLIT-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223498077 NSVZXLTUXKZESY-VWLOTQADSA-N 452.957 5.318 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc2C)c1 223602090 ORJBLWFLJLTEMP-UHFFFAOYSA-N 488.609 5.375 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 223629698 ZKDLRERDWCGZGM-SANMLTNESA-N 497.466 5.929 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 223649710 NOGSHOBSCBECEW-FQRUVTKNSA-N 497.466 6.091 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 223796209 LICYRCXTSNZQOA-QHCPKHFHSA-N 461.071 5.605 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223819791 LMSOVCPGSDNNFS-HXUWFJFHSA-N 457.014 5.284 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 223896133 IOJIGFXDSZFNNW-SANMLTNESA-N 499.482 6.803 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1 223907672 TYRFTIXIGDPBMW-SXOMAYOGSA-N 483.641 5.514 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 223936258 CEEIMKVPAWEECQ-QFIPXVFZSA-N 465.421 5.268 0 40 JKAB Fc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N2CCOCC2)cc1 223943588 GIIQMPPCMJWPNB-KAYWLYCHSA-N 499.615 5.025 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 224109506 DNYSPFCIFLSBOD-LJQANCHMSA-N 489.454 5.249 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 224111979 DQYOWWHKFBCZOV-MHZLTWQESA-N 474.670 5.395 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 224182299 STMJBUQAOAOFHW-HHHXNRCGSA-N 462.678 6.091 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1Cl 224240483 KNFAISVECOZQCY-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(OC)cc1 224269697 WFXAOVPSWDWAQR-SANMLTNESA-N 466.622 5.029 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224277995 KMUXCUDOEKCSHW-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)c1 224310916 AJDDLJTVMWLKDR-RPBOFIJWSA-N 492.570 6.685 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 224360766 GWEARHKURASZCG-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 224438374 UWEHLISELAVVAU-IBGZPJMESA-N 487.021 5.038 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 224467473 ZPIKJWWCBWGVFB-JOCHJYFZSA-N 465.421 5.439 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 224497704 QRZSPLSULIJBAV-NRFANRHFSA-N 498.410 5.050 0 40 JKAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 224545614 QNTZCQWPTWPFGX-UHFFFAOYSA-N 454.401 5.830 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n(-c2cccc(Cl)c2)c1C 224593063 ZTPSDEXQXDPJFU-CLJLJLNGSA-N 489.044 6.334 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224642388 KCTKGKZMZJRVRL-QGZVFWFLSA-N 463.405 5.238 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 224775411 BJFHOJFGXYOQHE-OAQYLSRUSA-N 467.462 5.665 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 224843125 VSAALIVPZKZMND-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224846873 CKSULVKBLYVXDR-RRPNLBNLSA-N 499.640 5.133 0 40 JKAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878914 ZMJXCLFNFYNEBW-XZOQPEGZSA-N 490.972 5.107 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1Br 224921660 DKVWMGLZEXSQOZ-PKTZIBPZSA-N 490.430 5.515 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)n1C 224984150 YXBHNOVWLXAGOK-FTJBHMTQSA-N 494.108 6.104 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 225017489 IXCZWDUNHRROBL-QZTJIDSGSA-N 465.034 5.353 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1NC(=O)C(C)C 225173704 JXIUILLDXDMRAL-DEOSSOPVSA-N 468.644 5.379 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 225262766 HLUVXBFEZHFSPN-MHZLTWQESA-N 474.670 5.476 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 225285683 NYZXDZLPGJXBAJ-DLBZAZTESA-N 497.488 5.567 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 225288984 ROMNAQOLROLXFD-NDEPHWFRSA-N 456.630 5.402 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 225301344 OUUSMQUVNLMHPX-QFIPXVFZSA-N 481.489 5.950 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1 225332468 GGAYOQPEZJVYLV-GDLZYMKVSA-N 486.656 5.710 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 225342814 QMCCTHAMDDLDOQ-MUUNZHRXSA-N 488.697 5.952 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225461433 PMNIHGPSMDLTED-VGOFRKELSA-N 465.034 5.434 0 40 JKAB CSc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)n2)cc1 225534761 YISFUFKVFQZNHU-UHFFFAOYSA-N 472.595 5.509 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)cc1 225575902 BAQFTKARCLOAJB-VSGBNLITSA-N 495.652 5.490 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1 225578765 GOYLXMNKBVGNPM-RRPNLBNLSA-N 482.609 5.651 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1C 225690951 RGPHTLBLCGWIRD-IZLXSDGUSA-N 495.652 5.490 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 225694967 DRVYVNMCCFIBDB-QVKFZJNVSA-N 469.840 5.911 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)N[C@H](C)CC)cc1 225744447 JHAYITSJMVURBF-KOSHJBKYSA-N 477.476 6.211 0 40 JKAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257228341 FTLIIOJMFWONNV-SFHVURJKSA-N 462.550 5.251 0 40 JKAB Cc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)C2(Cc3ccccc3)CCOCC2)C1 257323827 WLZIGMNVZUDZCX-DEOSSOPVSA-N 471.601 5.323 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)cc2)S(C)(=O)=O)cc1C 260932731 MPCNNCGDFMCYGY-OAQYLSRUSA-N 476.642 5.249 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccc(C)cc1 260941144 RBEAAAOPVXUAPU-HSZRJFAPSA-N 478.658 5.555 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 408547368 IWZRONIHIBAANO-UHFFFAOYSA-N 471.022 6.135 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2)cc1 408557117 LDIWJQWEKDWIEU-CYBMUJFWSA-N 491.824 5.085 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)c2cc(Cl)c(OCc3ccccc3)c(OC)c2)cc1 408558931 WRKZHUAEPWUJJC-UHFFFAOYSA-N 489.955 6.981 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc2c3c(cccc13)CC2 408560795 PDIZZZRUBDBJCA-UHFFFAOYSA-N 461.590 6.726 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)cc1 408621684 LWJNLNWIRKRTTF-UHFFFAOYSA-N 499.032 5.228 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)O)o1 408633879 QFUHGXMNNUXNFH-ODLFYWEKSA-N 489.336 6.530 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3Cl)[C@H](C)C(=O)c3ccccc3)C(=O)[C@H]2C1 408649576 LJPMIYKOIBMFRH-OHRYMORCSA-N 487.383 5.043 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(Cl)cc2)c1 408696509 BVQHOWGSZGDBKH-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(C)cc3C)n2)c1 408697137 HVQVQJCVBUDYDP-UHFFFAOYSA-N 462.937 5.474 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3c(C)cccc3C)nc2-c2ccc(Br)cc2)cc1 408699692 YOHYBPJHZFANEH-UHFFFAOYSA-N 491.389 5.965 0 40 JKAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)COc1ccc(Br)cc1Cl 408713863 BHSOYEKIEWPNII-UHFFFAOYSA-N 492.801 5.487 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2ccccc2c1 408724004 CARCNZQFUIWGOZ-UHFFFAOYSA-N 471.482 7.272 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H](NC(=O)OCc4ccccc4)C(C)C)cc3)sc2c1 408736768 HHERZYJNYZZVNR-XMMPIXPASA-N 473.598 6.161 0 40 JKAB COc1cc(Cl)c(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1OC 408802785 HHWRMPLMVKPCCH-XNHXYUIGSA-N 472.030 6.411 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(F)c1 408817316 LGFXXMOMBZEHIX-BKUYFWCQSA-N 469.921 6.308 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O 408819483 XICAMHULDLJNQQ-UMIXIVRPSA-N 452.600 5.170 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 408919008 RPVDFINNRIHAMU-CAZKKTPXSA-N 488.292 6.106 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 408980684 SHBKUOLPYOJJDE-UHFFFAOYSA-N 496.938 5.231 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCc2ccc(OC)cc2)=N[C@@H]1c1ccccc1 408992215 SJSCUTRYMZUMHE-XMMPIXPASA-N 458.583 5.603 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 409012106 HOABXSDBAJJOGM-UHFFFAOYSA-N 466.390 5.736 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2cccc3ccccc23)cc1 409033274 KOOCKGUDEBUWKX-ITYLOYPMSA-N 450.563 6.023 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)Cc2cccc(C)c2)cc1 409063115 HDYPRILKEMMCLV-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2Cl)cc1 409100014 PFIUSERZVHUENQ-UHFFFAOYSA-N 499.423 5.904 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 409105706 NYMMQDATGXNLDP-IYBDPMFKSA-N 475.445 6.123 0 40 JKAB Cc1cccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)c1 409119849 TZLZDEPASVEBTN-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB O=C1Nc2ccccc2/C1=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 409121974 WGUONSIDRUJLPQ-MFOYZWKCSA-N 475.169 6.828 0 40 JKAB O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 409140725 SARUFDDCGFPVKR-RGVLZGJSSA-N 498.354 5.302 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409163031 KWVZTURKOWUSHE-UHFFFAOYSA-N 493.460 6.346 0 40 JKAB O=C1S/C(=C/c2cc(Br)cc(Br)c2O)C(=O)N1c1cccc(Cl)c1 409211079 KNRABWLNLJEUBF-WLRTZDKTSA-N 489.572 5.812 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O)c1ccccc1 409218044 GXRIWPRKUUAMGO-YBFXNURJSA-N 458.322 6.173 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1 409388329 CZTMOXLCHRBNIZ-UHFFFAOYSA-N 477.033 6.366 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCCn4cccn4)cc3)CC2)c1 585274586 XAJBLBZOWXDOHI-HHHXNRCGSA-N 484.040 5.110 0 40 JKAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1sc2ccccc2c1Cl 606422477 SZIZOYOLPMAFEG-UHFFFAOYSA-N 461.949 6.477 0 40 JKAB CN(CCO)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CCC(C)(C)C)CCCCCO2 643575561 KSXKTTMHWLIGEO-UHFFFAOYSA-N 466.666 5.143 0 40 JKAB Cc1cccc(-c2cccc([C@H]3CCCN(C(=O)C4(c5ccccc5F)CCOCC4)C3)n2)c1 2037845498 GNPSMHQERVOPFK-QHCPKHFHSA-N 458.577 5.651 0 40 JKAB COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)c(OC)c1 674018 NHSFYFFXMAKHMO-SWLSCSKDSA-N 486.903 5.528 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 865639 NIPVEXWNJIHDOF-JKSUJKDBSA-N 452.839 5.266 0 40 JKAB COc1cc2cc(CN(Cc3ccco3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1OC 895098 XDPPRODKFIDFBF-UHFFFAOYSA-N 483.977 5.191 0 40 JKAB COc1ccc(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3ccccc3OC)cc2)cc1Cl 937774 RNKGBWLXDLSXSG-HNNXBMFYSA-N 454.910 5.016 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccccc1F 1330028 ZSECQZMWHORIFE-MHZLTWQESA-N 489.616 6.134 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCOc1cc(Cl)ccc1Cl 1755352 JOSFBSCBYXTGMK-UHFFFAOYSA-N 459.760 6.493 0 40 JKAB CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc(OCc2ccccc2Cl)cc1 1775445 ZVGZBPPFPRYYJL-UHFFFAOYSA-N 490.943 6.174 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC/C=C/c1ccccc1 1812226 COCMCNBBOOUGPC-JXMROGBWSA-N 454.522 6.194 0 40 JKAB biogenic CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2c[nH]c3ccccc23)N1c1ccc(OC)cc1 1857189 AZLROLQWALKYEH-VWLOTQADSA-N 474.948 5.732 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)sc(C)c1C 1935738 GOQDVZBKSWHMBK-UHFFFAOYSA-N 483.640 5.944 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1 1953741 WRPVJVKRDSRHBC-UHFFFAOYSA-N 458.345 5.156 0 40 JKAB Cc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 2061084 TYMUUWSYBHKOKX-BJKOFHAPSA-N 461.352 6.106 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cc(I)ccc1Cl 2062227 DPJTUSCJZZRWRO-UHFFFAOYSA-N 474.685 6.005 0 40 JKAB COc1ccc(OC)c([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 2226807 YYXFXUZBQWYMSG-HSZRJFAPSA-N 484.533 5.478 0 40 JKAB CCN(CC)CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OC)c(COc2ccc(F)cc2)c1 2293800 DROKJTPRZBKCDA-MHZLTWQESA-N 477.580 5.322 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)on2)c1 2350504 BEQFHUZOPRKJHG-HXUWFJFHSA-N 481.302 5.000 0 40 JKAB CC(C)CCOc1cccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCCC2)c1 2371442 OGDLEAKDDUYFHU-UHFFFAOYSA-N 452.602 6.641 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(F)cc2)s1 2418165 DRTQODYNIPRMGG-LJQANCHMSA-N 469.925 5.385 0 40 JKAB Clc1ccc(-n2c(Cc3cccs3)nnc2SCc2ccc(Br)cc2)cc1 2430070 FDKVYMJVUKPIDH-UHFFFAOYSA-N 476.852 6.628 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 2443937 GEWPDGPDPMPSKR-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB C[C@H](NC(=S)Nc1ccc(F)c(Cl)c1)P(=O)(Oc1ccccc1)Oc1ccccc1 2557585 BQXDTODOXXDGLL-OAHLLOKOSA-N 464.886 6.463 0 40 JKAB Cc1ccc(-c2csc3ncnc(NS(=O)(=O)c4cc(C(C)(C)C)ccc4C)c23)cc1 2660071 LFTDGSXKGBHLHL-UHFFFAOYSA-N 451.617 6.073 0 40 JKAB CCc1ccccc1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccc(Cl)cc1 2705684 WEIUAAFWQGJQJO-UHFFFAOYSA-N 497.041 6.354 0 40 JKAB O=C1CN(C(=O)c2cccc3ccccc23)[C@H](c2ccccc2)c2cc(Br)ccc2N1 2724460 KYTMTACEPOGFHG-RUZDIDTESA-N 471.354 5.786 0 40 JKAB Cc1ccc(-c2cc(C(F)F)nc3sc4c(=O)[nH]c(-c5c(O)ccc6ccccc56)nc4c23)s1 2730811 UBCGFDMAIWSUQL-UHFFFAOYSA-N 491.544 7.033 0 40 JKAB CCC(C)(C)c1ccc(OCCCCNC(=O)c2cccc3ccccc23)c(C(C)(C)CC)c1 3102891 DNMVQNZKOMPNKL-UHFFFAOYSA-N 459.674 7.804 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 3220504 VEBMOPRQLDZUGT-UHFFFAOYSA-N 476.429 5.806 0 40 JKAB CN(C)c1ccc(NC(=O)c2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2Cl)cc1 3226114 BOSNXYLMBIZHDU-UHFFFAOYSA-N 497.926 5.478 0 40 JKAB O=C(c1ccc(Cl)cc1)N(c1nc2ccccc2s1)c1cc(C(F)(F)F)ccc1Cl 3226985 GFJHOSDGOJEJBO-UHFFFAOYSA-N 467.299 7.600 0 40 JKAB Cc1oc2c(cc(NS(=O)(=O)c3cccs3)c3ccccc32)c1C(=O)OCc1ccccc1 3254733 BUNFCOPVUUIKTG-UHFFFAOYSA-N 477.563 6.114 0 40 JKAB CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)Nc1ccccc1Oc1ccccc1 3273249 SMYOYRDAWYNXJB-UHFFFAOYSA-N 491.543 6.832 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2cc(C)ccc2C)c1 3284678 CWTGOPAISCNSQC-UHFFFAOYSA-N 494.016 6.197 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCc3csc(-c4ccccc4)n3)cc12 3286722 NMEYECDIUSKKPZ-UHFFFAOYSA-N 480.014 6.588 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)cc1 3290022 LRQRBVTXWILPDJ-RUZDIDTESA-N 493.438 7.320 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccccc3s2)c1 3306071 NEJGLFKCPUEAIG-UHFFFAOYSA-N 450.563 7.684 0 40 JKAB O=C(COC(=O)c1ccc(Br)cc1)Nc1ccccc1Sc1ccc(Cl)cc1 3325629 QWOGROVBSLQPRL-UHFFFAOYSA-N 476.779 6.049 0 40 JKAB COc1ccc2c(CC(=O)N(c3cc(C)cc(C)c3)c3nc(-c4ccc(F)cc4)cs3)coc2c1 3347628 KCMVCDDCAIHCOX-UHFFFAOYSA-N 486.568 7.228 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1C 3392893 LGMQNWPCXFQRHS-UHFFFAOYSA-N 466.946 5.804 0 40 JKAB O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1CCc1ccccc1)N1CCCC1 3444441 UGBBRYSEBNJMAH-UHFFFAOYSA-N 481.668 5.144 0 40 JKAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccccc3NC(=O)c3cccc(C)c3)n2)cc1 3476625 KRJNAEZEWJRYAN-UHFFFAOYSA-N 470.554 5.582 0 40 JKAB COc1ccc(/C=C2/N=C(SCc3nnc(-c4ccccc4)o3)N(c3cccc(OC)c3)C2=O)cc1 3550175 SBEWQZUAQKDBCY-HZHRSRAPSA-N 498.564 5.431 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12 3655582 MNCUDAUZXRKYEA-HXUWFJFHSA-N 451.881 6.252 0 40 JKAB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2OC(F)F)n2c(nc3ccccc32)N1 4767940 QIAQQBYNGZLWAH-JOCHJYFZSA-N 453.489 5.803 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)oc3cc4c(c(C)c23)[C@@H]2CC[C@]3(C)C(=O)CC[C@@H]3[C@@H]2CC4)cc1 4775851 HWVNVTSNBREUBG-WYOWBBOASA-N 490.643 8.509 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(O[C@@H](C)C(=O)OCC)cc1 6167332 SUQMZRAMNHLVOL-INIZCTEOSA-N 467.543 5.175 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)cc1 6280166 UVKJOBIZYDQMRV-UHFFFAOYSA-N 482.531 5.916 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 8641583 AKJNTGISYALLCV-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB Cc1sc2nc(C3CCCCC3)nc(SCC(=O)N3CC(=O)Nc4ccccc43)c2c1C 8667026 KNTFWVDUNXYYJT-UHFFFAOYSA-N 466.632 5.433 0 40 JKAB Cc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 8755961 WCJKGLTZYLNFBR-FQEVSTJZSA-N 459.977 5.988 0 40 JKAB COc1cc(NC(=O)COc2ccc(C3CCCCC3)cc2)ccc1NC(=O)c1cc2ccccc2o1 8900770 UAFWBXLNRKKXGE-UHFFFAOYSA-N 498.579 6.759 0 40 JKAB Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@@H]1[C@@H](S2)[C@H]2CC[C@@H]1C2 8951621 HEFWBRVSCFCCMX-VBRDXMQMSA-N 497.085 6.163 0 40 JKAB C[C@H](c1nnc(SCC(=O)N2c3ccccc3C[C@H]2C)n1-c1ccc(F)cc1)N1CCCCC1 8965769 COKOMVUOIDZXJN-RTBURBONSA-N 479.625 5.023 0 40 JKAB CC[C@@H](CO)Nc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 9016047 KTBQUPDAFIYTJS-ZDUSSCGKSA-N 460.669 5.194 0 40 JKAB COc1cccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)/C=C/c2ccccc2)c1OC 9065573 RIEMLZVPNVCIOF-UUFSLDAJSA-N 491.385 5.857 0 40 JKAB COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1 9142228 GYFFBYTVZLLPPB-UHFFFAOYSA-N 459.571 5.431 0 40 JKAB COc1ccc(-c2cn[nH]c2-c2ccc(OCc3ccc(Br)cc3)cc2O)cc1OC 9160535 XIMPJFVZPNOAMP-UHFFFAOYSA-N 481.346 5.808 0 40 JKAB COc1cc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)ccc1NC(=O)c1ccco1 9252449 OGKCNDHPJPUEFC-UHFFFAOYSA-N 473.323 5.099 0 40 JKAB CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)cc1 9409179 DAAPNRJSOXJBCJ-MUUNZHRXSA-N 483.568 5.368 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)c2Cl)cc1 9639009 GXPWBYNNQVVTOA-UHFFFAOYSA-N 474.996 5.439 0 40 JKAB Cc1nc(SCC(=O)NCC(=O)Nc2cccc(C)c2C)c2cc(-c3ccccc3)sc2n1 9669829 QBUWUPQAYPAJPN-UHFFFAOYSA-N 476.627 5.131 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 9805646 QBBQHUFPFIABKQ-QHCPKHFHSA-N 479.650 5.081 0 40 JKAB COc1ccc(NC(=O)[C@@H](Sc2nnc(Cc3cccs3)n2C)c2ccccc2)cc1Cl 9870766 UGRODNDZFGSOPU-NRFANRHFSA-N 485.034 5.602 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4cccc(OCc5ccccc5)c4)c3)nn12 10010242 MHIABRAULXGKFP-UHFFFAOYSA-N 485.569 5.255 0 40 JKAB Clc1ccc(Cn2c(NCc3ccc(OCc4ccccc4)cc3)nc3ccccc32)cc1 10058910 YRGNSRICCMJIJK-UHFFFAOYSA-N 453.973 6.929 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128680 XSQJUIZSFQAZLQ-FQEVSTJZSA-N 483.804 5.175 0 40 JKAB C[C@@H]1C[C@H](N(c2ccccc2)S(C)(=O)=O)c2ccccc2N1C(=O)c1ccc(Cl)cc1 10153311 CKYKYQSZDSIEFH-HXOBKFHXSA-N 454.979 5.286 0 40 JKAB O=C(Nc1nc2ccc3ccccc3c2s1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 10186886 HXEXOIMCSCQDGO-UHFFFAOYSA-N 492.047 5.204 0 40 JKAB COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccc2)c2nc3c(F)cccc3s2)cc1 10218825 FTYZXCAOEZSSNJ-UHFFFAOYSA-N 498.601 5.231 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NC2CCCCCC2)cc1 10328980 LTHRYTDRJTVXON-UHFFFAOYSA-N 469.434 5.412 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1Br 12137495 KGWNLACBCAVSRE-UHFFFAOYSA-N 495.442 7.465 0 40 JKAB O=C(Oc1c(Cl)cc(NS(=O)(=O)c2ccccc2)c(Cl)c1Cl)c1ccccc1 12284760 CGBHCPSQLAPAFD-UHFFFAOYSA-N 456.734 5.667 0 40 JKAB Brc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN23)cc1 12495620 FEWYZWSWKDPKPW-YKSBVNFPSA-N 463.331 5.463 0 40 JKAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nc(C)c(C)n2C2CCCC2)cc1 12507162 JZMCAADLCKMLFB-UHFFFAOYSA-N 478.618 5.607 0 40 JKAB C[C@H]1C/C(=C\c2cccc(NC(=O)c3ccccc3Cl)c2)c2nc3ccccc3c(C(=O)O)c2C1 12537547 ACJNCRHRZJFPBR-BYFYWULKSA-N 482.967 6.962 0 40 JKAB Cc1cc(C)n(-c2ccc(C(=O)Nc3nnc(SCc4ccc(Cl)cc4)s3)cc2)n1 12569510 FZGPOPNXQOINLI-UHFFFAOYSA-N 455.996 5.539 0 40 JKAB CC(C)CN(CC(C)C)C(=O)CS[C@H](C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 12617779 FPOCYXVBTFJLTR-OAHLLOKOSA-N 463.694 5.648 0 40 JKAB COc1ccc2cc([C@@H](C)C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)ccc2c1 12760600 PNMOOLRGLAKMEZ-MRXNPFEDSA-N 472.994 5.029 0 40 JKAB O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 12770737 QNUGFKNQLIAQLP-UHFFFAOYSA-N 453.322 5.115 0 40 JKAB O=C(CSc1nnc(-c2cccs2)o1)N1c2ccccc2SC[C@H]1c1ccccc1 12997874 HAVHVADIALZBMK-KRWDZBQOSA-N 451.598 5.770 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)cc1 13026687 VYWXQIAECRYJSH-HHHXNRCGSA-N 488.584 5.574 0 40 JKAB C[C@@H](OC(=O)Cc1ccc(F)cc1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 13075003 PEYUEZHENNPWRB-LLVKDONJSA-N 453.322 5.369 0 40 JKAB CC(C)[C@@H](NC(=O)c1cccnc1Sc1ccccc1Cl)c1ccc2c(c1)OCCCO2 13112543 DFYBNHDUPKXUDE-HSZRJFAPSA-N 469.006 6.175 0 40 JKAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 13133897 JVSAGJUUJIUIJM-HSZRJFAPSA-N 482.001 5.285 0 40 JKAB COc1ccc([C@H](CC(=O)c2ccccc2)[C@@H]2C(=O)N(Cc3ccc(Cl)cc3Cl)N=C2C)cc1 13150340 HRPNSIGCKYCBPV-JYFHCDHNSA-N 495.406 6.393 0 40 JKAB Fc1ccc(C2=NN(c3ccc(Br)cc3)[C@@H](c3ccc(Cl)cc3Cl)C2)cc1 13424532 TZDWGBRAZASFGM-OAQYLSRUSA-N 464.165 7.251 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)cc2)cc1 13497386 SMNDADRFPPTJCM-SANMLTNESA-N 492.641 5.598 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1OC)Cc1cc2cccc(C)c2[nH]c1=O 13500722 WJHCMIFNKYDMDH-HSZRJFAPSA-N 488.636 5.130 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500787 NRZXYERPMUBEMZ-VWLOTQADSA-N 470.621 5.482 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(OCC)ccc2[nH]c1=O 13500939 YXSLTFKIMQQQHI-DEOSSOPVSA-N 492.624 5.195 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl 13634506 RRVAWSDRWHWLND-TXEJJXNPSA-N 471.310 6.125 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1 14068490 NOHHNJKGFIOPPB-UHFFFAOYSA-N 475.614 5.020 0 40 JKAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 14088074 ZHUXYBXYOCJRKK-UHFFFAOYSA-N 457.770 5.085 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSCc2ccccc2Cl)ccc1C 14155648 YBFPPRCMHYNSFD-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CC(C)(C)C(=O)Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 14272640 CMBVOELUOMYQAX-UHFFFAOYSA-N 454.695 5.737 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1 14275279 KUNKCFWYEKXKOU-KPKJPENVSA-N 476.989 6.193 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3cccc(Cl)c3)CC2)cc1 14291209 CDVRLERIZDWFMA-UHFFFAOYSA-N 468.384 5.517 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccc(C)cc2)cc1 14411294 NSESXIDPTLTTTN-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1oc2ccccc2c1CSC1CCCCC1 14678689 ZJPLLZGBUJFVJK-UHFFFAOYSA-N 488.535 5.990 0 40 JKAB CN1C(=S)S[C@H](c2ccc(Br)cc2)N(C)[C@H]1c1ccc(Br)cc1 15081033 RYLZKTYONBXSTH-HZPDHXFCSA-N 472.271 5.804 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3cc(C)ccc3N12 15999085 GPTGDOKEXAVNIW-LSMVNSQTSA-N 480.539 5.086 0 40 JKAB COc1cc(CNC[C@@H](O)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16195625 MQOLSRKSMRGPLY-OAQYLSRUSA-N 466.792 6.058 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1cccc(Cl)c1 16284547 VWKYBKXSAROZNA-UHFFFAOYSA-N 471.973 5.662 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1C(=O)O)c1ccc(-c2ccc(Cl)cc2)o1 16429513 NTVAPTRWBCFVHT-UHFFFAOYSA-N 479.739 5.188 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C(c1ccccc1)c1ccccc1 16479875 JFBDSYXLGYNRCY-UHFFFAOYSA-N 461.609 5.779 0 40 JKAB COc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2Cl)cc1Br 16741639 DDRUVANPZJWKIN-RWEWTDSWSA-N 485.834 6.922 0 40 JKAB Cc1ccc(C(C)C)cc1C(=O)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 17083370 UKHHHBQSBLZSME-HKBQPEDESA-N 463.577 6.279 0 40 JKAB C[C@H](NC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)c1ccccc1 17130670 XEWLPHULGYTRGJ-AGRHKRQWSA-N 493.327 5.797 0 40 JKAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3C=C12 19370134 MFRKKZWZFLPJOP-FDCUTXSFSA-N 482.668 5.628 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2cc(C)cc(C)c2)cc1 19947561 GSJINUUCCSPZSQ-UHFFFAOYSA-N 458.583 5.599 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 20023859 WLMUJRQFOPUWLM-UXHICEINSA-N 482.671 5.258 0 40 JKAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 20489316 QGBHHQINXRUBAY-QHCPKHFHSA-N 472.994 5.554 0 40 JKAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)oc2ccccc12 21149708 DRMGPXHMCBIUNJ-UHFFFAOYSA-N 496.588 6.389 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1cccc(Cl)c1 21937286 YORUWESRUVNNMD-VXKWHMMOSA-N 489.000 5.822 0 40 JKAB Cc1ccc(N2CCC[C@H](C(=O)N(Cc3nc(-c4ccc(Cl)cc4)no3)C3CCCC3)C2)cc1 22255966 RCKVYJLGYOXBCB-NRFANRHFSA-N 479.024 5.886 0 40 JKAB O=C(Nc1ccc(I)cc1)c1cccc(OCc2ccccc2Cl)c1 22258126 VPDQZYROINTCJY-UHFFFAOYSA-N 463.702 5.776 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 22319222 POJIDRIYYKSLSF-QFIPXVFZSA-N 464.631 5.247 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 22522447 RXRNWFUAGVJYPP-MRXNPFEDSA-N 458.967 5.031 0 40 JKAB COc1ccc(C(=O)N2c3ccc(C)cc3[C@H](N(C(=O)C(C)C)c3ccc(C)cc3)C[C@H]2C)cc1 22706855 VWMRIZYATRDLOA-SKCUWOTOSA-N 470.613 6.481 0 40 JKAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)NC[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 28804050 KSTAYNRDCSOSJB-RLWLMLJZSA-N 491.639 5.934 0 40 JKAB Cc1ccn2c(=O)cc(COc3cc(NC(=O)Nc4cccc(Cl)c4C)ccc3C)nc2c1 33068097 OETXMBMVFFDKGR-UHFFFAOYSA-N 462.937 5.496 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(SC)cc3)cc1)=NCC2 33584682 YVYLTBBYKNJBOY-UHFFFAOYSA-N 461.587 5.658 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 33707703 KGOVUKUTHAAWDF-UHFFFAOYSA-N 484.593 5.319 0 40 JKAB COc1ccc(Cl)cc1NC(=S)Nc1ccc2c(c1)C(=O)c1c(C(C)(C)C)nn(C)c1-2 33808222 NSLOOZGRASBLOK-UHFFFAOYSA-N 454.983 5.400 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1 35126223 XKTINXVCSPOYEA-QGZVFWFLSA-N 461.945 6.644 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c(CCc2ccccc2)nc2ccccc21)[C@H](C)COC 35167718 FFRHWEYRXAFPTC-HSZRJFAPSA-N 469.629 5.760 0 40 JKAB O=C(O)c1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 36380459 PLLBVKHSACWFCI-UNOMPAQXSA-N 483.343 5.175 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3nc(C)cs3)n2-c2ccc(C)cc2)cc1 44086479 OSAXWITYGPRVMJ-UHFFFAOYSA-N 450.589 5.352 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 44901100 YLMQGNWUIQMKQX-XMMPIXPASA-N 471.022 5.420 0 40 JKAB CCOc1ccccc1-c1nc(CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c(C)o1 48989875 DZTOKNWRHSZLFZ-UHFFFAOYSA-N 478.570 5.453 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 57313007 ZFHHWKRRZZRGGA-UHFFFAOYSA-N 462.977 7.242 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 57488086 HPOVCAQWCYPUNB-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 59502181 HDYPBSIVZIDMPS-UHFFFAOYSA-N 469.722 5.003 0 40 JKAB O=C(Nc1cccc(OCC(F)(F)F)c1)c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1 69597951 OPNIOCFBCZSKQL-UHFFFAOYSA-N 469.385 5.962 0 40 JKAB COc1ccc(Cn2c(SCc3cccc(C(F)(F)F)c3)nc3ccsc3c2=O)cc1 71768754 FKOJATYLQCSALN-UHFFFAOYSA-N 462.518 5.826 0 40 JKAB COc1ccc(-c2cc3n(n2)[C@H](c2ccc(O)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N3)cc1 72332692 NWJAZGXTQIOGOP-HHHXNRCGSA-N 482.540 5.201 0 40 JKAB O=C(Nc1ccc(Cl)cc1)C(=O)[C@H](C(=O)c1ccccc1)C(c1ccccc1)c1ccccc1 100933215 PJCDYMUBQHQELO-SANMLTNESA-N 467.952 6.179 0 40 JKAB Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3cc4ccccc4nc3Cl)[C@H]2C1=O 101039372 MCHXRCKPXYDWTL-SMIHKQSGSA-N 469.928 5.248 0 40 JKAB C[C@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)c1ccccc1 102045997 INULRELTMTYKCU-VMBXEPDQSA-N 494.636 5.749 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cccc(Cl)c1Cl 102648012 PLHIVJNSNFADJU-SANMLTNESA-N 485.455 8.366 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4onc(C)c4[C@H](c4cc(OC)c(O)c(OC)c4)C3=C(O)C2)cc1OC 102722982 FELPLUMYEIIRGB-MYYSRTQBSA-N 492.528 5.331 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc(Cl)c1O 106726410 KGOFDBKGMCHLAO-NVNXTCNLSA-N 454.729 5.053 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)cc2)cc(Cl)c1OCc1ccc(C)cc1 108894645 DHKUJUUXVIYBHU-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 222495305 IFIJICBTBKCGRJ-XMMPIXPASA-N 485.024 5.347 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222534202 WYRZRVQTTHSDJA-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 222541992 MWMJOUXUUYHNKM-HYBUGGRVSA-N 456.652 5.041 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 222688867 RGWSBKGBVFYFRI-QHCPKHFHSA-N 495.447 5.493 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 222738982 ZHUMIAUPANFTMG-NDEPHWFRSA-N 474.620 5.397 0 40 JKAB C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 222769468 RGARQFAZVCKBFJ-GOSISDBHSA-N 455.385 5.270 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 222840673 ZUIGBFMASCFCIQ-NRFANRHFSA-N 464.631 5.323 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccc(C)cc2)cc1 222914399 VNLRMQNIGOTNMV-QFIPXVFZSA-N 476.642 5.255 0 40 JKAB COc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 223050713 BVMLJVASTIBHMY-JOCHJYFZSA-N 472.629 5.549 0 40 JKAB COc1ccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 223063539 LARPQGDLBLNRPT-INIZCTEOSA-N 481.033 5.053 0 40 JKAB CC[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C)c1ccc2c(c1)CCCC2 223067500 RFAAMBDCHFGLSV-RUZDIDTESA-N 462.615 5.556 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 223083223 MCXIGJBENWUJKM-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 223085597 LVDBZTNAUVJAGP-RUZDIDTESA-N 481.061 5.598 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc2c(c1)CCC2 223154501 LMHYWUZRWQMFMM-GDJIYFAZSA-N 456.611 5.441 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 223295543 KYVLDOVCYCXBRU-FUFSCUOVSA-N 494.635 5.773 0 40 JKAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223319992 GQYIPHVTSKXWPH-MHZLTWQESA-N 479.020 5.651 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 223373125 MHJRZOOQESUYBM-UFHPHHKVSA-N 488.697 5.950 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1C 223421086 CQJAATQJHAPEKP-NRFANRHFSA-N 450.604 5.069 0 40 JKAB CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 223690099 BUIRATKMWIOLNZ-UHFFFAOYSA-N 487.021 5.247 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SCC(C)C)s3)ccc2C)cc1C 223948533 NQETXMHAABOFSQ-UHFFFAOYSA-N 490.676 5.265 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c5c(cccc35)CC4)ccc2Cl)c1 223960088 PRAHQSVTPLJZTH-UHFFFAOYSA-N 476.985 5.953 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 224198611 SMGWOWODFUUFOG-SANMLTNESA-N 463.021 5.357 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 224229207 SHNWLNHVKXFBOA-HHHXNRCGSA-N 493.047 5.665 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224277857 XMKCMNCQYILPLR-NDEPHWFRSA-N 470.657 5.709 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 224288916 YBVSVDQYIYWIFB-AREMUKBSSA-N 478.633 5.225 0 40 JKAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1 224389010 IGVVEHUYSNOSDA-AMCKHAKVSA-N 476.598 5.255 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(OC)c2)cc1 224541694 DSLPRXMWEQALMJ-JWQCQUIFSA-N 456.571 5.067 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1c(C)c(C)n(-c2ccccc2)c1C 224587022 GVSIXGOINIZEPA-RRPNLBNLSA-N 468.626 5.983 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1CSc1ccccc1 224653446 SJQNHPMVNBAEIB-UHFFFAOYSA-N 455.579 7.422 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)c1 224705918 GPKPJUKMEZGDMN-JOCHJYFZSA-N 452.664 5.403 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224782621 PJGZZEOZMGWLRY-PMERELPUSA-N 498.667 5.888 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224847639 HIBRSVSBTNQENJ-INIZCTEOSA-N 465.396 5.541 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)c1 224855438 BOZLUIYQQNUHMG-LOSJGSFVSA-N 462.619 5.583 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c(C)c1 224902754 DEJJDAQKPKJVRP-IBGZPJMESA-N 491.459 5.855 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)s2)cc1 224908377 LAPBLJIJXMWCAG-UHFFFAOYSA-N 482.653 6.221 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224969325 YDLUXHVEKYALDP-KRWDZBQOSA-N 479.448 5.613 0 40 JKAB COc1ccc(CN(C(=O)CSCc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224976326 FDPPIDCCKUPQOW-OAQYLSRUSA-N 468.663 5.103 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224982478 QCXOOSKJALRJIT-MUUNZHRXSA-N 488.603 5.076 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 225026856 RHUVNWWGOSEXDG-DEOSSOPVSA-N 457.014 5.284 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)o2)ccc1NC(=O)C(C)(C)C 225091278 HKQDAFJNLBWSEI-FGZHOGPDSA-N 464.591 5.153 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 225137556 CTBDNKPIFMTZFS-HNNXBMFYSA-N 471.812 5.359 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 225173472 XUSUFXLHHOPONC-DLBZAZTESA-N 467.462 5.559 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 225183017 XIFPWASDPDDYQK-RUZDIDTESA-N 455.042 5.756 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 225281847 RGNQSRFLNGLKHF-HXUWFJFHSA-N 453.435 5.419 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1F 225312617 CQABLFXUHQNCFY-AREMUKBSSA-N 476.592 5.069 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 225333165 RPHQYPATFTUTKZ-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccncc1 225337274 NGZHXEXNPMROLO-WUFINQPMSA-N 497.668 5.908 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 225355627 UGKSQOKNCIQXBZ-NRFANRHFSA-N 465.421 5.323 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2cccnc2)N1c1ccc(OC2CCCC2)cc1 225365881 XSTGUDIZRITAMA-VSGBNLITSA-N 495.652 5.825 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225563694 LFHVRRGOIXVDNZ-NDEPHWFRSA-N 470.657 5.611 0 40 JKAB C[C@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1 225580416 SITDYVPBGIQWAX-NRFANRHFSA-N 471.041 5.670 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 225588996 SZJSQPPJEUSBBI-SANMLTNESA-N 497.466 6.092 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225642279 FFUQWNKZRNDGAG-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB FC(F)(F)c1cc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)ccc1Cl 225825572 YCNNOFFPDNVWDU-UHFFFAOYSA-N 491.720 5.658 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 248157652 FASZIBYTQUHVDL-FIAXYYAJSA-N 497.720 6.332 0 40 JKAB O=C1[C@H]2[C@H](c3ccccc3)CC[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 253569168 MARMYPJJDQYSAR-NEWJYFPISA-N 460.371 5.916 0 40 JKAB Cc1c(Cl)cccc1S(=O)(=O)NC(=O)c1ccc2c(c1)CC[C@@](C)(Cc1ccccc1)O2 257207095 BGHSCEBUIGIWTP-VWLOTQADSA-N 469.990 5.094 0 40 JKAB COc1cc(C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)ccc1OCc1ccccn1 257222396 DTCURMDILWCFSI-QFIPXVFZSA-N 467.569 5.312 0 40 JKAB CC[C@@H](C(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)C1)c1ccccc1 257272508 NCQMIAIGJIVOLD-QLWXXVCSSA-N 498.667 5.917 0 40 JKAB COc1ccc(-c2cccc([C@@H]3OCC[C@]4(NC(C)=O)[C@H]5C[C@@H](C[C@@H]34)C(C)(C)N[C@@H]5C)c2)cc1 257278796 ODSGTJMZJLMCQE-OOTSGESESA-N 462.634 5.111 0 40 JKAB CC[C@@H](NC(=O)[C@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260928662 KFLTXWRABPZRCE-KSFYIVLOSA-N 482.568 5.006 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)N1CCCCCC1 408560242 XYDNWCMVBZGODI-UHFFFAOYSA-N 464.587 5.604 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 408573942 FYLBRHXKGOSTIB-SSEXGKCCSA-N 478.617 5.980 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)cc4)c3)ccc21 408614892 JHKWABOVICPACL-UHFFFAOYSA-N 497.620 6.484 0 40 JKAB CCOc1ccc(Cl)cc1/C=C(\Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)O 408630809 CVIUCGIWAXXFAE-MFOYZWKCSA-N 466.346 5.404 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)O)n[nH]1 408633038 VEMXKMQKFPWMGY-WQRHYEAKSA-N 492.370 5.456 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)c(Cl)c2)cc1 408637136 YJNGWTJIGQBZIX-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)CC2=O)cc1Cl 408638056 BSHMAHCTMRJQCF-MRXNPFEDSA-N 455.341 6.086 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(Cl)cc2)cc1C 408694007 HABOFUZHJZYICZ-UHFFFAOYSA-N 494.982 7.249 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 408695115 PTJRFTIZDNMJQP-JOCHJYFZSA-N 456.539 5.039 0 40 JKAB Cc1ccc(-c2csc(NC(=O)C[C@@H](NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)n2)cc1 408977943 GEUPEHYMBQJAOJ-HSZRJFAPSA-N 491.638 5.475 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4F)c(OCC)c3)C(=O)O2)cc1 409009160 XYQAMOKOWSZLCN-JCMHNJIXSA-N 475.472 5.187 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2cccc(C)c2C)cc1 409028178 IGVMNFNQYZCVNT-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C1=O 409062241 QMAUTJOVEPDOAX-MOSHPQCFSA-N 476.392 5.873 0 40 JKAB CCCCOc1ccc(C2=N/C(=C/c3cccc(OCc4ccc(Cl)cc4)c3)C(=O)O2)cc1 409071288 NOEXPAXUSFEEGT-KOEQRZSOSA-N 461.945 6.442 0 40 JKAB CCCc1sc2nc(SCc3ccc(Cl)c(Cl)c3)n(-c3ccc(F)cc3)c(=O)c2c1C 409114284 GTDDWAJLEUIBTP-UHFFFAOYSA-N 493.456 7.446 0 40 JKAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3c[nH]c4ccccc34)C2=O)ccc1Cl 409150220 AUARGBSULCRUMQ-KEBDBYFISA-N 497.960 5.063 0 40 JKAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)O[C@H](C(=O)c1ccc(Cl)cc1)c1ccccc1 409181110 WQKYXNFICZKEPH-QHCPKHFHSA-N 472.324 5.741 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)c1ccccc1 409232021 NLIVWPJOMGZTIC-QGZVFWFLSA-N 476.520 5.316 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1C 409344186 GCSROKPUUPLTFM-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)cc1 409356863 GZHLWPSUVGGBKL-GFCCVEGCSA-N 499.851 6.209 0 40 JKAB CN1CCCCCN(C(=O)c2ccc(Cl)cc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561196 WQLGDRCPPJLJFV-RUZDIDTESA-N 491.031 5.728 0 40 JKAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCC3CCCCC3)Cc3ccccc31)N2CC1CC1 643577239 ASYDXIKFTMVSSI-IZLXSDGUSA-N 479.709 5.765 0 40 JKAB COc1ccc(S(=O)(=O)N2CCS[C@H]2c2cccc(OCc3ccccc3)c2)cc1C 629414 BTKQDNNPHZXBAF-DEOSSOPVSA-N 455.601 5.019 0 40 JKAB COCc1cc(C)nc2sc(C(=O)N(c3ccccc3)c3ccccc3)c(-n3cccc3)c12 719881 GTZJJHUMFOSOJW-UHFFFAOYSA-N 453.567 6.520 0 40 JKAB O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)N1CCc2ccccc2C1 845354 OVXCGVDCULWUCI-UHFFFAOYSA-N 462.884 5.329 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2ccc(C)cc2)cc1 886737 UPSUPQZCWGUAKW-UHFFFAOYSA-N 457.603 5.535 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)c(N)c3)n2-c2ccc(C)cc2)cc1 930558 LDKOMXZZEAGGCZ-UHFFFAOYSA-N 472.618 5.118 0 40 JKAB Cc1cccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)c1C 1328365 RJYXXCAJQDBSSQ-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB O=C(CSc1nnc2n(Cc3ccccc3)c3ccccc3n12)Nc1ccccc1C(F)(F)F 1364887 TYQXEZWWEZRRHR-UHFFFAOYSA-N 481.503 5.482 0 40 JKAB CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 1416508 UUTFINMRNLMKRD-WOJGMQOQSA-N 462.365 5.401 0 40 JKAB CCOc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)cc1C(C)C 1430701 JFJPBOQFUWBOGD-UHFFFAOYSA-N 484.540 5.418 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CCc1ccc(F)cc1)Nc1ccc(Cl)cc1 1440444 QXTOQRSLHJBAEC-QFIPXVFZSA-N 499.970 5.192 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc(Cc3ccc(NC(=S)Nc4ccc(C)cc4)cc3)cc2)cc1 1735880 STFFKPMBBHVUAR-UHFFFAOYSA-N 496.705 7.512 0 40 JKAB Cc1sc2nc(SCCCCOc3ccc(Cl)cc3)[nH]c(=O)c2c1-c1ccccc1 1792217 NIIZKZMYNOYMKX-UHFFFAOYSA-N 457.020 6.565 0 40 JKAB CC(C)(c1ccc(OC(=O)c2ccccc2F)cc1)c1ccc(OC(=O)c2ccccc2F)cc1 1838298 AZAVOUJYDIMKDJ-UHFFFAOYSA-N 472.487 6.729 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cc3ccccc3cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 2057606 NHQYSXKCYKFBTJ-UHFFFAOYSA-N 478.636 7.939 0 40 JKAB c1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)n(Cc5ccco5)c4ncn3n2)cc1 2068443 DQKTXWCBURQLET-UHFFFAOYSA-N 467.532 6.721 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)sc2c1CCCCC2 2085957 MLGSOWZAAVXKKA-UHFFFAOYSA-N 470.594 6.580 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccc(Cl)cc2)cc1 2128712 LIYBHARCUPZYNX-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)O)C(=O)N32)cc1 2159238 JTZBZLAPBKFXAD-AZGAKELHSA-N 479.536 5.472 0 40 JKAB biogenic CCc1sc(N(C(=O)C2CCCCC2)c2ccc(C)cc2C)nc1-c1ccc(Cl)cc1 2170798 YQKKQEAZSLEHGY-UHFFFAOYSA-N 453.051 7.888 0 40 JKAB CC(C)c1ccc(-n2c(N)c(C(=O)N[C@@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 2198647 UZTWAKVRIDSXIU-FQEVSTJZSA-N 477.612 6.030 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4cccc(C)c4)c23)CO1 2209491 DSYJTYHYHROCTD-JOCHJYFZSA-N 459.662 5.694 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4cccc5ccccc45)c23)CO1 2214339 FYQRPBFLYQYQLB-RUZDIDTESA-N 495.695 6.539 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)cc1 2241061 PFECZLRIKDDNDZ-VWLOTQADSA-N 453.538 5.515 0 40 JKAB COc1ccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)CCCCC4)cc1 2277135 OCBYCMYYKCKJKB-UHFFFAOYSA-N 468.648 5.511 0 40 JKAB CCOC(=O)C(=C(c1ccccc1)c1ccccc1)/C(=C/c1cn(C)c2ccccc12)C(=O)O 2291405 QQRKDJWKXNSDRH-MOHJPFBDSA-N 451.522 5.712 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c2c1C 2366777 ZSMBHDFLQXBUNH-UHFFFAOYSA-N 495.470 5.380 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4SC=C(c5ccc(Cl)cc5)N42)c2ccccc2CC3)cc1 2368786 YQSSRTDUQBXHAR-AREMUKBSSA-N 456.998 7.164 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)Sc1ncc(C(F)(F)F)cc1Cl)oc1ccccc12 2637377 LYXRAOIVLQIEJP-NSHDSACASA-N 480.895 6.781 0 40 JKAB Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)C[C@@H]2C)c1 2714996 JPBKIHTWERRATA-QFIPXVFZSA-N 494.042 6.764 0 40 JKAB c1ccc(Oc2ccc(Nc3nc4nonc4nc3Nc3ccc(Oc4ccccc4)cc3)cc2)cc1 3175345 AXSZYCSWIYITSF-UHFFFAOYSA-N 488.507 7.085 0 40 JKAB O=C(Oc1ccc(Br)cc1Br)c1ccc(C(=O)c2ccccc2)cc1 3182450 NKMMMRUSSRNFHA-UHFFFAOYSA-N 460.121 5.662 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3ccc(C(F)(F)F)cc3)cc12 3238825 XONKFQHOGGIMNQ-UHFFFAOYSA-N 459.449 5.210 0 40 JKAB Cc1cccc(C)c1-n1c(SCC(=O)Nc2ccccc2OC(F)F)nc2ccccc2c1=O 3280533 IPYUVJXJMIKQOR-UHFFFAOYSA-N 481.524 5.335 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(-c3ccco3)n2Cc2ccccc2)c2ccccc2)c1 3308071 GIHVWAGOXMEWAZ-SANMLTNESA-N 494.620 6.675 0 40 JKAB Cc1ccc(Cl)c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)c1Cl 3344433 REBTWFRCBUEKNR-IBGZPJMESA-N 475.159 5.014 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)NC(c1ccccc1)c1ccccc1 3359891 PXQYJPMYSLJZSB-UHFFFAOYSA-N 496.661 6.053 0 40 JKAB Cc1ccc(C(=O)[C@H](Sc2nnc(-c3ccccc3F)n2C2CCCCC2)c2ccc(C)cc2)cc1 3361688 OZEQVCPHKLUCCD-MUUNZHRXSA-N 499.655 7.923 0 40 JKAB CCCN(C(=O)c1cccc(Oc2ccccc2)c1)c1nc(-c2ccc(Cl)cc2Cl)cs1 3363848 PQUSLMSIIOIQGD-UHFFFAOYSA-N 483.420 7.966 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2C)c1 4122503 MVUXLFNBYXGDCT-UHFFFAOYSA-N 460.559 5.504 0 40 JKAB CCc1ccccc1NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCC2 4211554 JOISANKUTZXPLJ-UHFFFAOYSA-N 483.431 6.456 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCCC1 6244744 HFRTZYUBOKTHNZ-UHFFFAOYSA-N 477.630 5.463 0 40 JKAB CCCC(=O)Nc1ccc2nc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)sc2c1 8438315 NEYJFZRTPLAQPA-UHFFFAOYSA-N 458.608 6.581 0 40 JKAB O=C1[C@@H](c2ccccc2)[C@@]2(c3ccccc3)C[C@H](c3ccccc3Cl)Sc3ccccc3N12 8452112 AWZIGAYVRXOJKO-QQJNOOCOSA-N 468.021 7.603 0 40 JKAB COc1cccc(CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(C(C)C)cc3)c3ccccc32)c1 8594974 JGSGVRWLGIJNRO-MHZLTWQESA-N 458.583 5.298 0 40 JKAB aggregator CSc1cc(-c2cccc(-c3cc(SC)cc(-c4ccccn4)n3)c2)nc(-c2ccccn2)c1 8657503 SRLWXDMGBPDGAY-UHFFFAOYSA-N 478.646 7.378 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)n2)cc1 8683775 MEYYJLIVVOADOB-UHFFFAOYSA-N 475.595 5.122 0 40 JKAB CCOc1cc(CN(C(=O)/C=C/c2ccc(OC(F)F)cc2)C2CC2)ccc1OC(F)F 8772298 OEJQPTSRNMEZJI-WUXMJOGZSA-N 453.432 5.493 0 40 JKAB CC(C)Oc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 8827427 WBKMEXSRNMOYRX-LJQANCHMSA-N 497.370 5.549 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2Cl)CC1 8832502 YLZFNOLXIVOCSR-UHFFFAOYSA-N 472.372 5.564 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)ccc1-c1cc2ccccc2oc1=O 8835840 IHXOUGJUZZZJRC-UHFFFAOYSA-N 483.376 6.202 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccc(Br)cc1 8848465 BZOKTPCEIIASKU-UHFFFAOYSA-N 450.667 5.139 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(Cl)cc4)N4C=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1 8913907 ARQAOKHKESWEHY-VPBXCIAMSA-N 468.940 5.047 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1 8921476 DVZYIMFZBBYEOZ-PEBXRYMYSA-N 489.468 8.285 0 40 JKAB C[C@H](Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)C(=O)Nc1ccccc1F 8943987 YDTMCMVMPYPUBK-VIFPVBQESA-N 460.408 6.228 0 40 JKAB Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)COc1nc2ccccc2s1 8951318 WAHHGBRHCKTPHE-UHFFFAOYSA-N 484.693 7.093 0 40 JKAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2cccc(C)c2)cc1 8994896 XCYXXMRBMYPJOX-MHZLTWQESA-N 486.616 5.106 0 40 JKAB O=C(c1cccs1)N1N=C(c2ccccc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 9007526 JVODGIKHMCKVLR-SANMLTNESA-N 474.589 6.592 0 40 JKAB O=C(Cc1cccc2ccccc12)N[C@@H](OC[C@@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl 9033803 QEHNLADBQYXELH-WPYKKVEZSA-N 483.867 5.476 0 40 JKAB biogenic CCOc1ccc(NC(=O)CSc2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)cc1 9118498 ROBJGIQTYHYFKQ-UHFFFAOYSA-N 465.619 5.029 0 40 JKAB COc1cc(NC(=O)Cc2c(C)c3cc4c(C(C)(C)C)coc4c(C)c3oc2=O)cc(OC)c1OC 9183945 FIVIIBLWZOYTGB-UHFFFAOYSA-N 493.556 5.661 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)cc1C 9238326 DRESZPRJNMLXQV-VXKWHMMOSA-N 459.550 5.099 0 40 JKAB COc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@H]3c1ccccc1 9281028 XSOIRGODOMHALO-XMMPIXPASA-N 486.535 5.580 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2cccc(C)c2)cc1 9309380 RGCVOEDNGPMSBS-UHFFFAOYSA-N 466.969 6.074 0 40 JKAB COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)C(c2ccccc2)c2ccccc2)c1 9344028 JATPTJOWMIDOPS-UHFFFAOYSA-N 476.532 6.464 0 40 JKAB Cc1cc(SCC(=O)N2CCCc3ccccc32)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 9347726 ZRHXAWIHOKYQMA-UHFFFAOYSA-N 463.006 5.738 0 40 JKAB Cc1cc(C)n2c([C@H](CC(C)C)NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)nnc2n1 9387065 DEBHPGFGCAYRFF-GOTSBHOMSA-N 459.619 5.478 0 40 JKAB COc1cc([C@@H]2c3cccn3CCN2C(=S)Nc2cccc(Cl)c2C)cc(OC)c1OC 9391186 QZBNGJXHEWALCL-JOCHJYFZSA-N 472.010 5.278 0 40 JKAB COc1ccc(-n2c(=O)c3ccccc3n3c(S[C@H](C)C(=O)c4ccc(C)c(C)c4)nnc23)cc1 9496173 DMXFUCDYGUGMGU-GOSISDBHSA-N 484.581 5.022 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9512919 VIGONQKFYBEOLT-VWLOTQADSA-N 479.511 5.001 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCc4ccc(Br)cc4)nn3)s2)c1 9578037 YGTDRIHFQMZJNK-UHFFFAOYSA-N 484.444 6.639 0 40 JKAB CCC(=O)NC(=S)Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c12 9635866 JLPJIISQTHIIRA-UHFFFAOYSA-N 450.614 5.733 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CC(C)(C)NC2(C)C 9639847 HPTDVMPQEULSCO-UHFFFAOYSA-N 454.514 5.355 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(I)cc4)ccc3o2)cc1 9659668 RFBSLVLDTTUUPH-UHFFFAOYSA-N 496.348 6.649 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c(C)n1C[C@@H]1CCCO1 9662157 VWJVOJZIGQCEFT-NRFANRHFSA-N 492.670 5.627 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)CCC(=O)c2cc(C)sc2C)cs1 9841763 QAYFKWVIKRREGT-UHFFFAOYSA-N 472.588 5.221 0 40 JKAB C[C@H]1S[C@H](c2cccc(NC(=O)c3ccccc3Cl)c2)N(Cc2cccc(Cl)c2)C1=O 9883677 CWLLLNJRUXCIMA-OYLFLEFRSA-N 471.409 6.408 0 40 JKAB CCOc1cccc2c1O[C@H](c1cc(OC)c(OC)c(OC)c1)N1N=C(c3cccs3)C[C@H]21 9973243 JFUHRMJWIJPZFV-IQGLISFBSA-N 466.559 5.415 0 40 JKAB O=C(c1cc2cccnc2n(Cc2ccccc2F)c1=O)N(CCc1ccccc1)Cc1ccccc1 10188131 PNQXZRXMUZIKBQ-UHFFFAOYSA-N 491.566 5.469 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2cc(Cl)cc(Cl)c2)cc1 10449745 UARBZUDIAHXRMU-QGZVFWFLSA-N 489.424 5.475 0 40 JKAB CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)c(C(C)C)c1 11613889 NJBUBIJQCVXNGO-UHFFFAOYSA-N 466.643 7.404 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)Nc1ccccc1C(F)(F)F 12140410 JMOOPOYAJPSWBR-UHFFFAOYSA-N 463.872 5.219 0 40 JKAB CCCCc1nc2cc(NC(=O)c3ccccc3)c(C)nc2n1Cc1ccc(Br)cc1 12484870 HGDIYOYGSZFWFU-UHFFFAOYSA-N 477.406 6.145 0 40 JKAB C[C@@H](Sc1nnc(COc2ccc3ccccc3c2)n1C)C(=O)Nc1cccc2ccccc12 12488406 FBABQQRQFHLTLK-GOSISDBHSA-N 468.582 5.820 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1)c1ccc(F)cc1 12550021 SQHNPVCHVPGJAU-INIZCTEOSA-N 456.562 5.698 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12)NCC1CCCCC1 12565441 CDWNWZXVKAZUTH-UHFFFAOYSA-N 468.500 5.357 0 40 JKAB O=c1ccc2ccc(Oc3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)cc2o1 12565707 WVFSJBOIBXRVAK-UHFFFAOYSA-N 471.538 5.089 0 40 JKAB Cc1ccc([C@@]2(C(F)(F)F)NC(=O)N3C(=C2c2nc4ccccc4s2)Sc2ccccc23)cc1 12584318 KHKDOFLSQMUOLO-XMMPIXPASA-N 495.551 7.067 0 40 JKAB Cc1csc(SCc2c(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)oc3ccccc23)n1 12594205 SEZDRNJALVTTNS-UHFFFAOYSA-N 497.686 5.745 0 40 JKAB COc1ccc(C(=O)N(Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC 12702047 DNELOOQLUAIGEV-AREMUKBSSA-N 492.641 5.516 0 40 JKAB O=C(Cc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 12772915 ITMRLPRPHZIRFB-UHFFFAOYSA-N 479.783 5.085 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)Sc1nnc(C3CC3)n1Cc1ccco1)oc1ccccc12 12783063 BGGUVCDSKPKETP-HNNXBMFYSA-N 488.569 5.824 0 40 JKAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(Oc3ccc(Cl)cc3Cl)c2c1C 13031382 GQIHNMGJHBHGNH-UHFFFAOYSA-N 480.417 6.261 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(C4CC4)nc(SCc4ccc(C(=O)O)cc4)c23)C1 13065338 LDDSGLFBJYMYOT-QGZVFWFLSA-N 452.645 6.710 0 40 JKAB c1ccc2sc([C@H]3CCCN3c3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)nc2c1 13096408 ZGABLQXWVONNJD-LJQANCHMSA-N 491.686 5.354 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2C)cc1C 13102472 AIMOERGYUOFRPY-UHFFFAOYSA-N 466.610 6.624 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nnc(-c4ccco4)n3C3CCCCC3)[nH]c(=O)c2c1C 13118016 PMRXFMVSMOELDP-CQSZACIVSA-N 455.609 5.811 0 40 JKAB Cc1sc(NC(=O)CN2CCCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1 13565805 ZCYZCYQYBIKIFS-UHFFFAOYSA-N 480.678 5.402 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1)S(C)(=O)=O 13671377 IMDFTYDYLJBBGK-OAQYLSRUSA-N 478.658 5.750 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 13676688 BZPVBDBNPHOETR-UHFFFAOYSA-N 480.586 5.150 0 40 JKAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712622 LHPNGEDVXZJURX-NRFANRHFSA-N 493.412 5.969 0 40 JKAB COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc(OC)c1OC 13769072 WBAGRGLGSXXMLI-NLFFAJNJSA-N 450.922 5.608 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2cccs2)cc1OC 13810897 HECIWSYEUABQGC-DHIUTWEWSA-N 478.961 5.223 0 40 JKAB O=C(Oc1ccc(-c2nnco2)cc1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1 14110878 PSVUGWCZWUQVGB-UHFFFAOYSA-N 473.492 5.416 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1cccc2ccccc12 14132094 CCMXKGICTSNJTD-WGOQTCKBSA-N 469.537 6.794 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 14401242 WTUWOVAVVUTKJV-UHFFFAOYSA-N 457.423 5.610 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccc(CSc2ccc(Cl)cc2)cc1 14411878 DRRRARZBJUXPET-UHFFFAOYSA-N 450.760 6.786 0 40 JKAB COc1ccc(C2=Nn3c(COc4ccc(C)cc4)nnc3S[C@H]2c2ccccc2)cc1OC 15229663 PJWRPWVPBUZUDZ-VWLOTQADSA-N 472.570 5.282 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1OC 15588980 SCIQUNJXJBQVID-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB Cc1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)cc1S(=O)(=O)Nc1ccc(F)cc1 16044980 DIGKMTVGYFZGDW-MRXNPFEDSA-N 491.588 5.793 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1ccc(-c2cccc(Cl)c2)o1 16399065 YCGLAVSIXOJENI-UHFFFAOYSA-N 469.733 5.732 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3Cl)OC2=O)cc(Br)c1OCC 16688358 NOOUPVJAWJRKER-PXNMLYILSA-N 485.161 5.898 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 20036081 KSAWKSDNVMDBGD-FQEVSTJZSA-N 498.670 5.188 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 20038573 BITORDRTQJOPJT-XMMPIXPASA-N 471.022 5.420 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 20150960 CSTOGVSMYMVNJZ-YRNVUSSQSA-N 488.754 7.311 0 40 JKAB Cc1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)c(Br)c1 20356962 PSUZJNAHNNTPGS-YBFXNURJSA-N 471.738 5.764 0 40 JKAB O=C(NC(=S)Nc1ccc(C(=O)OC2CCCCC2)cc1)c1cccc(Br)c1 20412229 JMIOELLRKIASRL-UHFFFAOYSA-N 461.381 5.065 0 40 JKAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OCCC(C)C)cc2)n2c1nc1ccccc12 20675173 NEHHOVIWUVKHMN-DQEYMECFSA-N 477.605 5.377 0 40 JKAB CCOC(=O)c1nnc2c(-c3ccc(OC)c(OC)c3)c(CC)nn2c1CSc1ccc(C)cc1 20797727 SMPNJGQTFDMFIN-UHFFFAOYSA-N 492.601 5.148 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(I)cc1 21580303 RFGCWTDSGLFZCD-UHFFFAOYSA-N 469.282 5.095 0 40 JKAB CCOc1ccc(CCNC(=O)c2cccnc2Nc2ccc(F)c(Cl)c2)cc1OCC 22072032 JIGAKHPICTUILI-UHFFFAOYSA-N 457.933 5.388 0 40 JKAB Clc1ccc(Cl)c(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)c1 22108382 QWQGOWDDUQYSDL-UHFFFAOYSA-N 460.390 5.501 0 40 JKAB CCOc1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 22274153 AOCYIZVMFRNBPF-UHFFFAOYSA-N 452.576 5.043 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 22535091 MADIQFROHJJQFD-UHFFFAOYSA-N 453.369 6.151 0 40 JKAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)CC1 24611508 HBNGHEIJFHCULK-UHFFFAOYSA-N 499.032 5.621 0 40 JKAB O=C(Nc1s/c(=N\c2ccccc2)n(Cc2ccccc2)c1-c1ccccc1)c1ccco1 26688685 YWKMWCPBTQKCEU-DQSJHHFOSA-N 451.551 6.343 0 40 JKAB CCCCOc1ccc([C@@H]2NC(=S)N3[C@H](c4ccc(OCCCC)cc4)NC(=S)N23)cc1 32077974 DVAKEUNMFHHFJZ-FGZHOGPDSA-N 470.664 5.037 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1 32114909 GTBHQHDRPWFDQP-UHFFFAOYSA-N 473.554 5.519 0 40 JKAB CCOC(=O)/C=C/c1ccc(NC(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 32858203 NKBTWZQVEPYKET-VMPITWQZSA-N 461.358 5.318 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4N(c5ccccc5)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 33652622 BXTWQZJDEZPOJO-LEQDDGSOSA-N 461.734 8.628 0 40 JKAB Nc1c(C(=O)c2ccc(Cl)cc2)sc(Nc2ccc(Cl)cc2)c1C(=O)N1CCCCC1 33678204 UMRYNFNMNBGZMC-UHFFFAOYSA-N 474.413 6.238 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1NC(=O)c1ccccc1F 33864283 MCEREVIOUZNKHU-UHFFFAOYSA-N 456.539 5.319 0 40 JKAB O=c1/c(=C\c2ccc(Cl)cc2Cl)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 34829352 CAEQHIKXOATCBF-YOKWNPFVSA-N 495.456 5.687 0 40 JKAB CCCCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)SC2=S)cc1 35039807 HHSJUBKGZFYPCK-JCMHNJIXSA-N 498.467 7.458 0 40 JKAB O=c1cc(CSc2nc(NCCc3ccccc3)c3ccccc3n2)nc2ccc(Cl)cn12 35085669 QPUDCIJQSDPCBS-UHFFFAOYSA-N 473.989 5.238 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(C)c(C)c3)no2)cc1Cl 38651897 PEDIWWDALTYHLW-UHFFFAOYSA-N 490.006 5.569 0 40 JKAB COc1ccccc1N(Cc1nc(-c2ccc(C)cc2)oc1C)S(=O)(=O)c1ccc(C)cc1 48989219 PMMGFMMTLDSMRU-UHFFFAOYSA-N 462.571 5.671 0 40 JKAB Cc1ccc(-n2nc(CN3CCN(c4ccccc4F)CC3)c(-c3ccccc3)c2N)cc1Cl 54649318 NLLKFFRIJAFINE-UHFFFAOYSA-N 475.999 5.545 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc2ccccc2c1 57316452 NUTFQLMMPYYTII-UHFFFAOYSA-N 465.372 5.667 0 40 JKAB Cc1cccc(NC(=O)Cn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)c1C 59109407 GVCLTVGEGJSSMR-UHFFFAOYSA-N 453.258 5.404 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nnc(COc3cccc(C)c3C)o2)cc1C 59176172 WVIZYKRJLYUAQP-UHFFFAOYSA-N 476.396 5.376 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)S(=O)(=O)c1ccccc1 59475205 QBGPZTHDULWOHN-UHFFFAOYSA-N 470.550 5.728 0 40 JKAB CCCCCCC(=O)Nc1nnc(CCOCCc2nnc(NC(=O)CCCCCC)s2)s1 59498701 YIGWDZUKQKGCQO-UHFFFAOYSA-N 496.703 5.009 0 40 JKAB CCOc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(CC)cc2)cc1 64558220 DKPKSBUNICWMAT-XMMPIXPASA-N 477.582 5.288 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1cc(F)ccc1F 67207920 AFEDXBUGZYQXKY-UHFFFAOYSA-N 464.350 5.021 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5ccc(Cl)cc5)n4ccn3n2)cc1 67260701 DJJWYJWMONGJIJ-UHFFFAOYSA-N 463.994 6.169 0 40 JKAB COc1ccc(OC)c(-c2cc(C(=O)NCc3cc(-c4cccs4)n(C4CCCC4)n3)n(C)n2)c1 90607080 YGSWHUQJOGTNBU-UHFFFAOYSA-N 491.617 5.074 0 40 JKAB O=C(COc1ccccc1F)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 96398743 ULKXRSJKCPLQCM-NSMNXUMOSA-N 476.498 6.306 0 40 JKAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Br)c(C(F)(F)F)c1 98072934 ZRPBPXODYXWBSD-UHFFFAOYSA-N 482.627 5.941 0 40 JKAB ClC1(Cl)[C@@H]2C(c3ccccc3)[C@H]3C(Cl)(Cl)[C@@]3(c3ccccc3)O[C@]21c1ccccc1 100563845 ARIVSUNOHKGQHS-QNSUWUIHSA-N 476.230 7.199 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(O)=C2[C@@H]1c1ccc(F)cc1 101483397 PNXHEHGDFVTLPT-WINIVTDRSA-N 460.936 7.049 0 40 JKAB Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](c5ccccc5)CC[C@H]4C3=O)c2)cc1C 101974404 KAEGWTLQBQGRIQ-BYXVTNLJSA-N 453.538 5.596 0 40 JKAB COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 102723718 COLRNCLXYGUNNM-YPAWHYETSA-N 469.324 5.053 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CC3)cc1 103083215 OBCYPVYWGZDXDU-JUJXNAJKSA-N 496.632 7.092 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCc1ccc(C)cc1 106974898 CXIJTISANBIAFN-UHFFFAOYSA-N 456.380 6.356 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 108108779 ZIXOLLKPBWZIOA-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB C[C@@H](CCC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118933635 QCJXYGKZZVQRCU-QIAKUTOXSA-N 452.679 6.276 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC([N+](=O)[O-])=C4C[C@H](O[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C 118935163 PTNFHARHJDCXLV-ACVICXQNSA-N 476.658 7.209 0 40 JKAB CCCC[Sn](CCCC)(CCCC)[C@H]1CCCN1C(=O)OC(C)(C)C 170025157 PZUXJSXENZTXMP-UHFFFAOYSA-N 460.291 6.774 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl 216417887 WENAYNPIGUCXRL-UHFFFAOYSA-N 487.021 5.211 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC(C)(C)C 222708742 VMJIGCMSASTZHL-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c2ccccc2O1 223068582 UEXNPWNDGIQTAR-DEOSSOPVSA-N 492.641 5.389 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 223090245 PIJSJZGFOBXBKS-JKSUJKDBSA-N 485.452 5.698 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 223139529 CYJXZYNTAXXKIL-FQEVSTJZSA-N 461.071 5.854 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1C[C@@H]1CCCO1 223323700 LBPSANGHQQSUAO-JQOQJDEVSA-N 474.413 5.800 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 223428321 NOLPSZNQFIKXIT-AMGIVPHBSA-N 493.047 5.582 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(OC)cc2)cc1 223432904 DZWRAQFUEZCHID-CLJLJLNGSA-N 470.598 5.062 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)ccc1Cl 223510272 LLLOSXOKVGEDKD-RPWUZVMVSA-N 460.006 5.402 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 223541817 BOICSQLNWSYDDQ-OAQYLSRUSA-N 481.489 6.116 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(OCC)cc2)cc1 223829042 XFQMALSNBOYTFP-KAYWLYCHSA-N 484.625 5.847 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 223867679 DEJCEJVRYHXSAO-XZOQPEGZSA-N 480.515 5.774 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(Cl)c1 223879546 ZSCVJPLROYPARE-CQSZACIVSA-N 473.853 5.433 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c(C)c1 223975357 MZUNMMSTQCLKNO-GOSISDBHSA-N 477.432 5.465 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)c(C)[nH]1 224118820 SRBRIUGJRRLIJD-IMCRMFDQSA-N 494.108 6.339 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 224197960 KXTMBLDIVUVJCJ-VWLOTQADSA-N 483.439 5.702 0 40 JKAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccc2ccccc2c1 224310217 DMVCRJMEQZBVEJ-UHFFFAOYSA-N 466.364 6.664 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 224411133 URUKXEWHWNTACJ-DHIUTWEWSA-N 482.005 6.795 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1ccc(Cl)cc1 224505416 RDFIKXGMGAMKNO-UHFFFAOYSA-N 476.356 6.241 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 224530283 RUEJHZADNUESER-DEOSSOPVSA-N 489.081 5.448 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2OC)o1 224589706 OOAMBCFSJGAXMF-JWQCQUIFSA-N 485.565 5.314 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224632795 MYXPITNSKYPRDH-MUUNZHRXSA-N 486.656 5.409 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224638323 ZDPRJZZYADSDRT-IBGZPJMESA-N 492.019 5.176 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 224879898 CYRWJXSENHBJGF-SVBPBHIXSA-N 497.023 6.562 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224904892 LUVJKFFEVAGZAL-SFHVURJKSA-N 493.500 6.260 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1 224941597 LGZWIHOCSDMZRW-UHFFFAOYSA-N 477.630 5.128 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 225068894 XEHOUFZBYRDJMB-VWLOTQADSA-N 487.109 6.387 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1 225130089 CGNQWWYBGHULSP-DEOSSOPVSA-N 473.082 5.997 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 225248374 CLTPQRRAYAPNBJ-HSZRJFAPSA-N 489.056 5.404 0 40 JKAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)c3ccc(OC)c(OC)c3)cs2)cc1 225250018 OBFMFJDQJFZWNS-FYJGNVAPSA-N 469.588 5.100 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)N[C@@H](C)CC)cc1 225304555 WXADOOGDXDRBFB-DLBZAZTESA-N 465.421 5.267 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 225326421 FFKFOAQRJIGRAM-IBGZPJMESA-N 471.812 5.359 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccncc1 225337204 NGZHXEXNPMROLO-VSGBNLITSA-N 497.668 5.908 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 225586310 TWBQSFHPYTZHOT-HRAATJIYSA-N 451.394 5.094 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCSC3CCCCC3)c2)cc1 225591486 DNLHGPREXCBUTC-UHFFFAOYSA-N 468.732 6.958 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225605752 ZYQCAOQVYKDBAJ-YADARESESA-N 473.057 5.738 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225607005 RUXIYLKHJAOHTB-DFHRPNOPSA-N 491.075 6.584 0 40 JKAB COc1cc(C)c(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1C(C)C 225626181 AOOOHKQHJZDZOQ-UHFFFAOYSA-N 494.657 6.478 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)N[C@H](C)CC)cc1 225715621 SONPEQOUKYQFEQ-HXOBKFHXSA-N 479.448 5.657 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 225723727 YNXKOFZXRWUKJU-QVKFZJNVSA-N 485.839 5.748 0 40 JKAB C[C@@H](C(=O)OCCCCCC(=O)OCCCCCC(=O)O)c1cccc(C(=O)c2ccccc2)c1 252007378 POINWAAFQADCEZ-OAQYLSRUSA-N 482.573 5.313 0 40 JKAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)C[C@H]3C[C@H]21 257239007 HNNKITFMVAEIEP-DWVBLMAMSA-N 492.019 5.364 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(F)cc2F)Cc2ccccc2Cl)C1 257265670 LZUOKZCIKJJUJS-JWQCQUIFSA-N 486.946 5.002 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CCC(=O)N(CCO)Cc3ccccc3)ccc2O1 257283737 OZRLRMHLGBNPPC-NDEPHWFRSA-N 481.995 5.369 0 40 JKAB CCOc1ccc(CN(Cc2ccccc2)C(=O)COc2ccc(C(C)C)cc2C(=O)O)cc1 257301613 RZDBHEDRUGWIHN-UHFFFAOYSA-N 461.558 5.515 0 40 JKAB COc1ccc(S(=O)(=O)NC2CCCCCC2)cc1NC(=O)c1ccc(Cl)cc1Cl 408557941 OXYYPXPZNRUHNX-UHFFFAOYSA-N 471.406 5.255 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)Cc2ccccc2)cc1 408593199 PNBIRCUMTGLQQV-UHFFFAOYSA-N 486.593 5.617 0 40 JKAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NC1CCCCCCC1 408605436 HFIBWBZOETXNJP-UHFFFAOYSA-N 483.461 5.413 0 40 JKAB CCCCc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OCC)cc2)cc1 408617471 BGNDJCYGZJTQMK-UHFFFAOYSA-N 472.651 5.390 0 40 JKAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1C 408655302 RNLRVNWBDYWVGT-RTBURBONSA-N 487.383 5.026 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(OCC)cc3)n2)cc1 408693977 GKOXOMJCAQRZRN-UHFFFAOYSA-N 462.937 5.637 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2ccc(Br)cc2)cc1 408695266 PAFPMEULLHYATK-UHFFFAOYSA-N 497.780 6.001 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccccc3Cl)nn2-c2ccc(Br)cc2)cc1 408697823 JXPGTGMCQCTEPX-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(C)c(Cl)c3)n2)c1 408697915 MRUAWEFKDUAUAK-UHFFFAOYSA-N 466.900 5.305 0 40 JKAB O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1 408748471 ATBJIHSXXSXJFC-CABCVRRESA-N 495.453 6.725 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccc(Cl)cc1 408819417 RYYLOMXUYQRQIG-NVMNQCDNSA-N 482.783 5.746 0 40 JKAB O=C(O)c1cccc(COc2ccc(/C=C3/SC(=O)N(c4ccccc4)C3=O)cc2Cl)c1 408902421 NKQHNYLKHRQKJO-FYJGNVAPSA-N 465.914 5.858 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 408986880 PTFAIBKFFWQPCY-ULYJHAIXSA-N 486.593 6.192 0 40 JKAB COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccc(Cl)c(Cl)c1 409033130 DTSQVKXVWKCKPK-BKUYFWCQSA-N 499.419 6.185 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2c(C)cccc2CC)cc1 409100440 NIJXUDQWPJDZDQ-UHFFFAOYSA-N 470.642 6.022 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)ccc1Br 409115036 JUGGIRGIKQPLEZ-UHFFFAOYSA-N 493.430 5.660 0 40 JKAB Cc1ccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2Cl)cc1Cl 409115226 JNIPXTGMSKVNHC-UHFFFAOYSA-N 475.630 8.453 0 40 JKAB CCOc1cc(CNc2ccccc2CC)cc(Br)c1OCc1ccc(F)cc1 409121775 ZYVFSKPUNVRMOR-UHFFFAOYSA-N 458.371 6.740 0 40 JKAB Cc1ccc(Cl)cc1NCc1cc(Br)ccc1OCc1ccc(Br)cc1 409137008 WADJRLYUMJXNPV-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CC(C)c1cc(I)ccc1NC(=O)CSc1nnc(Cc2ccccc2)o1 409151870 IJASPNNRKWXBSZ-UHFFFAOYSA-N 493.370 5.119 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)o1 409164963 QFXKWCCAXCXTTH-KEBDBYFISA-N 494.783 7.152 0 40 JKAB CC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409188206 BRSZKUOMJATWQA-MBNTZHJCSA-N 496.810 6.529 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)N1Cc1ccccc1 409238256 MFWYELCCBPESOS-PCLIKHOPSA-N 468.940 6.165 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCc1ccccn1 409363390 VUFVURWJZYXJRB-MOSHPQCFSA-N 497.370 5.673 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409364433 XFHQLLDXKRMGQK-UHFFFAOYSA-N 495.699 5.894 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(SC)c1)c1ccc(C)c(C)c1 409389130 GKQYXLCPUPROJQ-UHFFFAOYSA-N 484.643 5.176 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2Cl)cc1C 409410011 KMUDNJUZALMZRD-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 409410886 RXEGOFIBYOZJMU-UHFFFAOYSA-N 481.426 5.316 0 40 JKAB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@]3(C)[C@H](O)C[C@H](O)C(C)(C)[C@H]3CC[C@]12C)C(=O)O 514288255 YQXLCRFLNIXKQV-SXKUMDBPSA-N 472.710 6.371 0 40 JKAB biogenic,in-vitro CCc1nccn1CCCOc1cccc(CN2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)c1 585271558 APHOVSJJNLYJRD-MUUNZHRXSA-N 498.067 5.282 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCCn4ccnc4C)cc3)CC2)c1 585271675 BJMDPFZVMMCDAI-MUUNZHRXSA-N 498.067 5.418 0 40 JKAB Cc1ccc2c(c1)Cc1cccc(c1)CN(Cc1cccc(C(F)(F)F)c1)CCCCCO2 643579763 JKGKWHHVNGCJOX-UHFFFAOYSA-N 453.548 7.170 0 40 JKAB Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 1772572739 ZPVQIJIWGMKMQN-UHFFFAOYSA-N 498.389 5.101 0 40 JKAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)n1 1848355780 MRIOAAHDULTHRC-UHFFFAOYSA-N 467.529 5.179 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cc(Cl)ccc4C)sc3c2)cc1 624757 SEIAJUDSXYNBMN-UHFFFAOYSA-N 498.029 6.250 0 40 JKAB O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 647442 NRCZAZKIAPHUMK-PZJWPPBQSA-N 484.457 5.180 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccccc2)cc1OC 712818 RLHWVMOVMDQDJU-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)c(Cl)c3N2)cc1 866983 JCDAZDKXAWMJBP-PBHICJAKSA-N 494.857 5.186 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4)c(Cl)c3N2)cc1OC 867112 FYMJMZKYYHZENE-MAUKXSAKSA-N 494.901 5.144 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccnc3)n2-c2cccc(Cl)c2)cc1 874239 PGLYNEMLJNGKLP-INIZCTEOSA-N 477.977 5.305 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 878674 HZWJGZHOGDGKST-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB COc1cc(OC)cc(C(=O)N(Cc2ccc(Cl)cc2)Cc2cc3cc(C)ccc3[nH]c2=O)c1 1359228 GAOFSUXBPPBRPX-UHFFFAOYSA-N 476.960 5.350 0 40 JKAB CC(C)c1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccccc4Br)C3)n2)cc1 1360146 UMAPPHQTZJFFHA-SFHVURJKSA-N 454.368 5.642 0 40 JKAB Cc1ccc(-c2nnc(CSc3nnc4c5c6c(sc5nc(C5CC5)n34)CCCC6)o2)cc1 1376572 IPPJZBWJMUCTCH-UHFFFAOYSA-N 474.615 5.746 0 40 JKAB CCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 1770218 HZGCAAZNRAAECG-CYBMUJFWSA-N 480.435 5.217 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Cl)c4Cl)ccc3o2)cc1 2052474 FLBJVCDNRXCOAB-UHFFFAOYSA-N 486.380 6.327 0 40 JKAB CCCCOC(=O)c1ccc(N2COc3c(cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C)C2)cc1 2122191 YARGECTXCIRGKQ-UHFFFAOYSA-N 497.591 6.314 0 40 JKAB biogenic COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(Cc3ccc(F)cc3)C2=S)cc1 2210701 DIDIXZVZKDNBGE-QFIPXVFZSA-N 497.979 5.019 0 40 JKAB CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1 2242284 IZKMZZLZFMJJJD-UHFFFAOYSA-N 464.616 5.260 0 40 JKAB CCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(=O)c4ccccc4OC(C)=O)ccc32)cc1 2280535 DWEJHTUDKBHTHY-UHFFFAOYSA-N 471.509 5.685 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n(C)c(=O)c2c1C 2351620 OORZMYHEFWGMJK-UHFFFAOYSA-N 451.573 5.135 0 40 JKAB CSc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)cc1 2424611 LBOVCIDHDMJWDI-DLBLZJNESA-N 472.660 5.102 0 40 JKAB CCn1c(NC(=O)c2ccc(C(C)(C)C)cc2)c(-c2ccc(Cl)cc2)c(=O)c2ccccc21 2437854 MVXFGALSHSBVHQ-UHFFFAOYSA-N 458.989 6.892 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1 2593799 ZPWMWXIACIUHJC-UHFFFAOYSA-N 465.541 5.611 0 40 JKAB COc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC(=O)c2c[nH]c4ccccc24)CCCC3)cc1 2627871 ZTZCGYRYOUUOQU-UHFFFAOYSA-N 488.565 5.409 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C1CCCC1 2651710 CQIKARIIGVSNAW-UHFFFAOYSA-N 491.638 5.980 0 40 JKAB O=C(NCc1cccs1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 2756350 DYMXTCHODIDHLD-GDBMZVCRSA-N 485.329 5.297 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)c2cccc(NC(=O)/C=C/c3ccccc3)c2)c1 3177181 QFWCBRZRGKPRDF-XPWSMXQVSA-N 472.544 6.221 0 40 JKAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1Nc1ccc(SC(F)F)cc1 3300162 KEJWSWALSWDOEZ-UHFFFAOYSA-N 468.525 5.881 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)cc1F 3338461 PMHMSWBHRYXAAF-UHFFFAOYSA-N 453.926 5.217 0 40 JKAB CCCCn1c(SCc2csc(Nc3ccc(C)cc3)n2)nc2cc(S(N)(=O)=O)ccc21 3450896 ITLFNDXLSRBINL-UHFFFAOYSA-N 487.676 5.285 0 40 JKAB Cc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3ccc(C)c(C)c3)n2-c2ccccc2)cc1 6245450 AHBXTXBUORSJEB-NRFANRHFSA-N 471.630 5.924 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc(I)c1OC(C)C 8437746 HPTDJZVNDHAHLW-PXNMLYILSA-N 497.716 5.085 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1ccc(SCC(=O)NCc2ccccc2Cl)nn1 8589358 LMMUYPFSYXLWRF-UHFFFAOYSA-N 467.019 5.637 0 40 JKAB Nc1c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 8739273 IMDVOSYLXHNUJX-UHFFFAOYSA-N 495.892 5.758 0 40 JKAB COc1ccc(C(=O)[C@H](C)Sc2nnc(-c3cccc(C)c3)n2Cc2ccco2)c(OC)c1 8825053 VAQMZHWZDPKQPY-KRWDZBQOSA-N 463.559 5.276 0 40 JKAB O=C(Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1)c1cccc(Cl)c1 8830947 SXEDVPPUFAUWDT-UHFFFAOYSA-N 494.041 6.274 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)n2)cc1 8832971 JRTGKRKDEULJBH-UHFFFAOYSA-N 475.595 5.525 0 40 JKAB Cc1ccc(O)c(-c2cc(C(=O)Nc3c(C(=O)Nc4ccccc4)oc4ccccc34)n[nH]2)c1 8845374 AMLXRKXQYIMTPO-UHFFFAOYSA-N 452.470 5.342 0 40 JKAB O=S(=O)(c1ccccc1)c1cnc(-c2ccccc2)nc1Sc1cccc(C(F)(F)F)c1 8873433 BFSVYEWCFWYQPV-UHFFFAOYSA-N 472.513 6.146 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 8898456 GRUBAFJAANHFDQ-OAHLLOKOSA-N 488.440 6.759 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)c1C 9049604 JCWYSEWOYBOTKK-INIZCTEOSA-N 471.026 6.225 0 40 JKAB Cc1cccc(NC(=O)CSc2ncnc3c2sc2nc(CC(C)C)c4c(c23)CCCC4)c1 9086496 VZKNRFZPBJINAV-UHFFFAOYSA-N 476.671 6.356 0 40 JKAB Cc1cccc(CSc2nc(-c3cccc(Cl)c3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116371 QTTLKKBCGTWPCF-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB COc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 9120587 ZIIZWHONMKENNG-UHFFFAOYSA-N 477.870 5.670 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 9129188 UGJRTAFXWGCCID-UHFFFAOYSA-N 451.566 5.393 0 40 JKAB CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c1 9142350 AMHPMRBGKGTNFV-UHFFFAOYSA-N 469.006 6.049 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)c(C)c1 9158528 VFGVPJFOWZWFSG-GSDHBNRESA-N 454.570 5.652 0 40 JKAB COc1ccc(NC(=O)c2c(-c3ccccc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 9291944 VYSKGEGBNIMKFQ-UHFFFAOYSA-N 461.565 6.672 0 40 JKAB COc1cc(OC)c(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3cc(Cl)ccc32)cc1Cl 9319594 LJQCCIIXBGGSDA-UHFFFAOYSA-N 484.339 5.026 0 40 JKAB C[C@@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 9338943 OTKRSUUSYLZMCO-WZONZLPQSA-N 455.587 5.004 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nnc2-c2ccccc2Cl)c1 9379351 LMAIARGFBQFEQR-UHFFFAOYSA-N 490.972 5.202 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)cc2)C1 9404693 UIYRBTIXMXOAFO-RTBURBONSA-N 488.613 5.149 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccc(C(C)(C)C)cc1 9496813 XNKXSNUHKJWQPG-UHFFFAOYSA-N 470.642 6.660 0 40 JKAB COc1cc(NC(=O)CSC2=NC3(CCCC3)N=C2c2ccc(Cl)cc2)cc(OC)c1 9599180 XOXVFLBNNBBXLO-UHFFFAOYSA-N 457.983 5.201 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)Nc1ccc(OC(F)(F)F)cc1 9632465 CPNKAQYFPRAPRX-UHFFFAOYSA-N 485.896 6.234 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(Oc4ccccc4)c3)c2C(=O)OC)C1 9639108 KSKKSTNSNLHHHF-UHFFFAOYSA-N 480.542 5.094 0 40 JKAB CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3n2)cc1 9763190 FEUHVIMEMFIFDY-AWNIVKPZSA-N 492.004 5.307 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(C3CCCCC3)o2)cc1 9792070 NKGIMGHEJYULOE-QHCPKHFHSA-N 476.602 5.596 0 40 JKAB COc1ccc(NC(=O)c2ccccc2NCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1 9836001 JLLXFPJQGANKMO-QGZVFWFLSA-N 474.586 5.189 0 40 JKAB Cn1c(SCc2ccccc2Cl)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 9891875 DSJFWTQLFUEPMR-UHFFFAOYSA-N 469.397 6.334 0 40 JKAB CC(=O)c1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)c1 9907591 XDVVYYLRYXSPNZ-UHFFFAOYSA-N 490.503 5.050 0 40 JKAB COc1cc(C(=O)Nc2cccc(I)c2)ccc1OCc1ccccc1 10040256 PGEWRTACTLRGQV-UHFFFAOYSA-N 459.283 5.131 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cccc5ccccc45)cc3)nc2c1 10119775 PMKUELIQDWKPHB-UHFFFAOYSA-N 471.354 7.225 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10332315 QTBYYHWDOSEETQ-UHFFFAOYSA-N 493.412 5.611 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1nc(SCc2ccc(F)cc2)ncc1Br 11916308 HUBNLPABBMXAIJ-UHFFFAOYSA-N 486.288 5.942 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)cc(Br)c2O[C@@H]3c2ccccc2)cc1 12273710 XAJQJZVRANISHN-JTHBVZDNSA-N 498.218 6.762 0 40 JKAB CCOc1cc([C@@H]2S[C@@H](Cc3ccccc3Cl)C(=O)N2c2ccccc2)ccc1OC 12274169 SXOPTBOGDXLQDG-ZCYQVOJMSA-N 453.991 6.137 0 40 JKAB O=C1/C(=C\Nc2cc(Cl)c(Cl)cc2Cl)c2ccccc2C(=O)N1c1ccccc1Cl 12311927 OBSLYGIHSIGBQC-KAMYIIQDSA-N 478.162 6.940 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CCc2nc3ccccc3s2)cc1 12312206 RXPBFAKYLYGGBW-XMMPIXPASA-N 499.592 5.159 0 40 JKAB Cc1[nH]c2ccc(F)cc2c1CCNC(=O)C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 12321655 DJKVJZABTZPDIK-UHFFFAOYSA-N 497.614 5.345 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12483200 FHGKXQNXIAEJPU-HHHXNRCGSA-N 460.643 5.818 0 40 JKAB COc1ccc(/N=c2\oc3cc(O)ccc3cc2-c2nc(-c3ccc(Cl)cc3)cs2)cc1 12556104 SISSFNJKDKDNHU-PNHLSOANSA-N 460.942 6.823 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 12686625 YXBFWSALXBRVER-XDJHFCHBSA-N 496.654 5.003 0 40 JKAB COc1ccc2c(-c3cc4ccc(OCc5ccccc5F)cc4oc3=O)cc(=O)oc2c1OC 12881467 VTLGDSDEXGZHOI-UHFFFAOYSA-N 474.440 5.302 0 40 JKAB biogenic O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccccc1Sc1ccc(Cl)cc1 13068508 UVMULAKVONHDFI-UHFFFAOYSA-N 460.411 6.752 0 40 JKAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)C1 13070998 FBZZDVSTCGQMKJ-IRXDYDNUSA-N 454.617 5.250 0 40 JKAB COc1ccccc1NC(=O)C(=Cc1ccccc1Br)C(=O)Nc1ccccc1OC 13141093 ULFQLLOGMZGXBW-UHFFFAOYSA-N 481.346 5.127 0 40 JKAB C[C@@H](NC(=O)COc1c(Br)cc(Br)c2cccnc12)c1ccccc1 13148387 XKZKOFAXZFZXGM-GFCCVEGCSA-N 464.157 5.016 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)c(OC)c1 13497855 XSJXMQQLJVGNJC-AREMUKBSSA-N 496.604 5.280 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499454 PUPUPLTVXFKAHS-DEOSSOPVSA-N 492.693 5.882 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500156 NLJLVBGFQNECTJ-VWLOTQADSA-N 462.642 5.614 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O 13500998 OZWYJISZMPHEBP-HHHXNRCGSA-N 498.675 5.833 0 40 JKAB O=C1C[C@H](Sc2ccc(NC(=S)Nc3ccccc3)cc2)C(=O)N1c1cccc(Cl)c1 13578821 WFMMYJWELGUKMN-FQEVSTJZSA-N 468.003 5.573 0 40 JKAB Cc1nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c(=O)c1Cc1cccc2ccccc12 13611838 DPORDYUIQYILAL-UHFFFAOYSA-N 478.518 5.168 0 40 JKAB O=c1c(Oc2ccccc2Br)coc2c3c(ccc12)OCN(Cc1cccnc1)C3 13689290 ZGTXZQRFADTEAX-UHFFFAOYSA-N 465.303 5.095 0 40 JKAB biogenic COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccc(Cl)c2)N2NC=NC2=N3)cc1OC 13805994 HHLHMTXLWUGYLE-LOSJGSFVSA-N 472.932 5.161 0 40 JKAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 13955783 LMDYTJBXIWJNHY-UHFFFAOYSA-N 474.989 5.279 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 14277487 HQSMKFAFKXCZMO-UHFFFAOYSA-N 495.387 7.791 0 40 JKAB CCOc1cc(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc(OCC)c1OCC 14278598 HLPNCCZYSZQEPJ-UHFFFAOYSA-N 478.524 5.316 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCc3ncc(-c4ccccc4)o3)ccc2C)c1 14348400 IMZDZTVHOVCOKQ-UHFFFAOYSA-N 475.570 5.331 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c1 14396270 VIUXEPXPPAWQKN-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB CCC1=Nc2ccccc2N=C(NC(=O)c2cccc(OC)c2)[C@H]1c1ccc(OC)c(OC)c1 14608118 FSKRVCJBVABHBI-VWLOTQADSA-N 457.530 5.452 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccncc1 15227622 PAWBLPLQFPVWPK-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB CCCOC(=O)c1c(N)oc2c(-c3ccc(NC(C)=O)cc3)c3c(C(=O)OCCC)c(N)oc3cc12 15304383 WYVVNRSADKGFTF-UHFFFAOYSA-N 493.516 5.102 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCCOc4cccc(C)c4)sc3c2)cc1OC 15832826 ORTDMKIRFDVSSL-UHFFFAOYSA-N 480.611 6.045 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1cc(C(F)(F)F)c2cc3c(cc2n1)OCO3 16291008 RAWULJWSTCWBKL-UHFFFAOYSA-N 450.438 5.030 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2ccc(C(F)(F)F)cc2)c1 16301403 MFYZNJSREZSSSP-UHFFFAOYSA-N 474.504 5.375 0 40 JKAB O=C(Cn1nc(COc2ccc(Cl)cc2Cl)oc1=S)c1ccc(OC(F)F)cc1 16769262 YSJNNBAGLLETFT-UHFFFAOYSA-N 461.273 5.576 0 40 JKAB CCOc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3cccs3)n2)cc1 17314989 KQMPRPUCRIJILV-UHFFFAOYSA-N 476.583 5.247 0 40 JKAB COc1ccc(C(=O)N2C(=S)C(c3ccc(Cl)cc3Cl)=NC23CCCCCC3)cc1OC 20152288 JDEDLMDAYWYCNK-UHFFFAOYSA-N 491.440 6.334 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2cc(Cl)cc(Cl)c2)cc1 20236087 NVBJYNDIAFALFR-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 20487104 AJGBDLSJMMMHFT-KRWDZBQOSA-N 456.539 5.156 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)c(OC)c1 20797544 SLRBYJOOXZXTHT-DEOSSOPVSA-N 474.948 5.635 0 40 JKAB COc1cc(CNC2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl 22074233 KXEGKPWYIRSJPH-UHFFFAOYSA-N 459.211 6.376 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1Cl 22708086 BHFPANNUSLKJAY-UHFFFAOYSA-N 472.422 6.705 0 40 JKAB Cc1c(Cl)cccc1N1CCN(C[C@@H](O)COc2ccc3cc(Br)ccc3c2)CC1 26571242 BIYDTIHJIYXHHP-OAQYLSRUSA-N 489.841 5.126 0 40 JKAB CCCN1CN2C(Nc3ccc(C)cc3)=N[C@@H](c3ccccc3)N=C2N(c2ccc(C)cc2)C1 30874461 DHSCFCZMVAUTFD-AREMUKBSSA-N 452.606 5.589 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2ccc(Cl)cc2)c(C)c1 33632268 NMDSOFHUNPDNAC-UHFFFAOYSA-N 485.049 5.712 0 40 JKAB CN1CC2=C(N=C3SC=C(c4ccccc4)N3[C@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1 34829288 AYZKSPCVUKVWQK-RQLJPHHTSA-N 483.587 6.706 0 40 JKAB CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1 35086406 GEWQQHCRWKGZAE-UHFFFAOYSA-N 489.428 5.132 0 40 JKAB Cc1ccnc(-n2c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nc3ccccc3c2=O)c1 35535814 MFPYIPNDJGOOSM-UHFFFAOYSA-N 494.576 5.612 0 40 JKAB CN1C(=O)[C@@]2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2Cl)c2cc(Cl)ccc21 36357210 VFUISXONZZIVHL-QFIPXVFZSA-N 473.337 5.025 0 40 JKAB CC[C@H](C(=O)N[C@H](c1ccccc1)c1ccccc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 38756656 MXIGVWDTEVVQIT-DNQXCXABSA-N 471.022 5.099 0 40 JKAB COc1cccc2cc(C(=O)N(CCN(C)C)c3nc4ccc(OC(F)(F)F)cc4s3)oc12 42384868 QFOMPXKNBCLPGP-UHFFFAOYSA-N 479.480 5.158 0 40 JKAB Cc1sc2nc(CSc3ccccc3)nc(N3CCN(Cc4ccncc4)CC3)c2c1C 57270823 DVOQMPISYRMEIE-UHFFFAOYSA-N 461.660 5.318 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)c(C)c2)c1 57426350 RAUROOOUJCMCOG-UHFFFAOYSA-N 463.628 5.416 0 40 JKAB CC(=O)C1=NN(c2ccccc2Cl)[C@]2(CCC(c3cc(C)ccc3C)=NN2c2ccccc2)S1 59120764 BKNJTLJBCLGLKB-HHHXNRCGSA-N 489.044 6.771 0 40 JKAB O=C(NC[C@H](c1cccc(Cl)c1)N1CCCC1)c1oc2ccccc2c1CSc1ncccn1 62566652 LNJAVDZJIUHLTK-JOCHJYFZSA-N 493.032 5.735 0 40 JKAB O=C(NCCCc1nc(-c2ccncc2)cs1)c1csc(-c2cc(Br)cs2)n1 62625976 URWRXUNBWPIQIM-UHFFFAOYSA-N 491.461 5.515 0 40 JKAB CCCCOc1ccc(N(c2ccc(Br)cc2)c2ccc(OCCCC)cc2)cc1 85210685 FGVGUBFOFAQQPG-UHFFFAOYSA-N 468.435 8.277 0 40 JKAB O=C(O)c1ccccc1C(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 96022593 HFGXQPZPILEJNV-MXXWSYFGSA-N 472.491 6.100 0 40 JKAB Cc1[nH]c2ccc(OCc3ccccc3)cc2c(=O)c1CN(Cc1ccccc1)Cc1ccccc1 96300411 CILOVUOQHOHBTK-UHFFFAOYSA-N 474.604 6.618 0 40 JKAB CCCCOc1cccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)c1 100425559 XZYMGZZGAZFIOJ-NDEPHWFRSA-N 490.600 6.523 0 40 JKAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 101040563 UQKHXXIFTXJVDW-BDTNDASRSA-N 453.325 5.353 0 40 JKAB Cn1c(=O)c(C(=O)C[C@H](c2ccco2)N(c2ccccc2)c2ccccc2)c(O)c2ccccc21 104827712 AFIBCUXGJXQIQU-XMMPIXPASA-N 464.521 5.990 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(F)cc1 106702222 FKQDIBNTPOEMOG-OYKKKHCWSA-N 463.530 5.958 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2ccc(C)c(C)c2)c1 108019149 OMEZVVOWRNZTCG-XMMPIXPASA-N 477.586 5.089 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c2ccccc2)cc1 216259845 DRIGTDFPHZEJHW-SANMLTNESA-N 491.012 5.969 0 40 JKAB COc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)cc1OC(C)C 222575188 TZYOKUIVBDELQU-QTJFZDIUSA-N 462.413 5.229 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 222599937 WTFRMTZEHPQTMJ-RDPSFJRHSA-N 459.030 5.264 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c3ccccc3n2)cc1 222630036 MBQPKIMYYLZKKH-UHFFFAOYSA-N 460.533 6.742 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 222701324 CLEJSONGQSNQOU-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222846498 NEVOXFXEKTUSQC-KRWDZBQOSA-N 489.830 5.923 0 40 JKAB O=c1sc2cc(S(=O)(=O)NCc3cccc4ccccc34)ccc2n1Cc1ccccc1Cl 222899835 NCOAZIXWVGDJAG-UHFFFAOYSA-N 495.025 5.396 0 40 JKAB CC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223120165 VXSUJCFXCPNGLZ-HSZRJFAPSA-N 477.070 5.341 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2ccc(C)cc2)cc1 223172508 NGVKMWPPIWMZSK-FQEVSTJZSA-N 494.682 5.278 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccccc1 223205995 DDXLLYDDTUPZKX-QZTJIDSGSA-N 477.468 5.263 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1C[C@@H]1CCCO1 223301814 DXRIHTNRCXHWKH-KNXBSLHKSA-N 473.429 5.331 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 223351698 ARFAGUPYJUYPTE-HHHXNRCGSA-N 493.047 5.618 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 223368414 VTWIURIAVBVERP-WXVAWEFUSA-N 460.593 5.231 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 223393500 BRXPBQWZGPKIPW-HSZRJFAPSA-N 459.030 5.564 0 40 JKAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223432711 WZJFSADBYDARJZ-MHZLTWQESA-N 497.466 6.468 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1C 223456467 HQAMFZIANGUNBS-OAQYLSRUSA-N 466.603 5.048 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n(-c2ccccc2)c1C 223559119 HCZRWTDNPMTGQO-FTJBHMTQSA-N 453.615 5.365 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2cc(Cl)cc(Cl)c2)cc1 223587893 PDCNIXBREOZOOB-UHFFFAOYSA-N 485.477 5.828 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 223653958 SIBUGNMGODILJG-RLWLMLJZSA-N 478.633 5.473 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 223750494 MGWVMOXJXMBONC-ZEQRLZLVSA-N 483.622 5.668 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223909255 FRUUMHPTEQCJAH-ZEQRLZLVSA-N 475.021 5.164 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccc(Cl)cc2)c1 223916104 FOUKZMABWWVVFW-UHFFFAOYSA-N 491.012 5.734 0 40 JKAB C[C@@H](CNC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccccc1 224071529 UKVMWBTZNPLCHT-KRWDZBQOSA-N 491.440 5.493 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 224200046 WIOLDKJZHVGISD-RUZDIDTESA-N 452.664 5.403 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccc(Cl)c(C)c1 224211137 XZXKJERBQWDZPU-UHFFFAOYSA-N 473.956 7.281 0 40 JKAB COc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1COc1ccc(-c2ccccc2)cc1 224214181 HLWRSEGWGGHABY-UHFFFAOYSA-N 457.957 6.525 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 224217313 BHKDPDLPUPWWAJ-JWQCQUIFSA-N 460.002 6.789 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)cc1C 224260637 IPFSXJZYZOABCG-UIOOFZCWSA-N 453.615 5.678 0 40 JKAB Cc1cccc(CSCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)c1 224298041 JJIYAENYLYBHTH-KQWNVCNZSA-N 450.629 5.185 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1C 224301213 YKOCCODOLDKDOC-UHFFFAOYSA-N 494.613 5.007 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1ccccc1Cl 224478348 OMBLXZHDMSYNOB-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB CCOc1ccc(C(=O)NC2CCCCCCC2)cc1COc1ccc(-c2ccccc2)cc1 224560743 CHFQDBOAUMTIKG-UHFFFAOYSA-N 457.614 7.174 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 224643354 GPXTZEKXPUWTMI-INIZCTEOSA-N 465.446 5.562 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 224727223 KXMBKKSULZMYFW-HSZRJFAPSA-N 479.448 5.732 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1 224756088 NJLGOJSXRGACRJ-FQEVSTJZSA-N 456.627 5.234 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224780769 RKJKVQDQQISIBJ-UHFFFAOYSA-N 492.519 5.095 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 224842624 JDCZJJRKKGBITE-AREMUKBSSA-N 499.482 6.659 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224847268 VWYJFBJFSDRLDS-VWLOTQADSA-N 479.020 5.192 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224874745 RPAUAWZQQYPSLJ-VWLOTQADSA-N 479.020 5.192 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(OC)c(Cl)cc3OC)o2)cc1 224923475 RKBUXIDERSFUOG-UHFFFAOYSA-N 478.932 6.330 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224976743 VJUSWNMAHPLKRO-ZDUSSCGKSA-N 476.231 5.786 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Br)cc1 225097479 DRMFOGVAUGLQRU-RBUKOAKNSA-N 491.495 5.323 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225165508 PDYHXOXAAORCQE-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 225197035 ZXURUSLPGHBIBF-IAGOWNOFSA-N 451.394 5.013 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C(C)C 225230434 YRPBVCDQEXMZGM-LJQANCHMSA-N 489.454 5.285 0 40 JKAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2)o1)Nc1ccccc1 225514125 NWYMJRYHWJIHSS-LOSJGSFVSA-N 472.545 5.092 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C(C)(C)C)c1 225546533 JLAHKXJWGXIKTB-JWQCQUIFSA-N 475.662 5.202 0 40 JKAB O=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1 225582345 IZFHMQLQTRQYFK-UHFFFAOYSA-N 491.459 5.935 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 225629700 NJVSBBXEEXWTDU-GBXCKJPGSA-N 459.030 5.530 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 225634587 BRDSOXIZAKVKDD-JTSKRJEESA-N 465.034 5.434 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1)S(C)(=O)=O 225645082 DZEPXXNINYRGAQ-UHFFFAOYSA-N 460.958 5.314 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)ccc1O[C@@H](C)CC 225752349 NNNQJLIFXDFBEB-INIZCTEOSA-N 478.416 6.798 0 40 JKAB O=C(NCCNc1ccnc2cc(Cl)ccc12)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 225907983 DOTTZWIUVOLPDX-KRWDZBQOSA-N 491.850 5.635 0 40 JKAB C[C@@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1 225999737 QKWOECQTHKJYLE-MRXNPFEDSA-N 494.492 5.197 0 40 JKAB CCOC(=O)C(C)(C)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H](OCc5ccccc5)[C@@]4(C)CC[C@H]32)C1 253617319 IBVFQPADUBNBIW-UDEHBZCESA-N 478.717 7.740 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2cc(Cl)cc(Cl)c2)C1 257203044 AOKGBFNPNHKZEK-JWQCQUIFSA-N 485.411 5.378 0 40 JKAB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@@]12C 257455541 JLYBBRAAICDTIS-VRJHBRKMSA-N 476.742 5.471 0 40 JKAB biogenic,in-vitro Cc1cccc(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(C)c3C)cc3cc(Cl)ccc32)c1C 408583109 YXKJFQMUIXLOBP-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1OCC(=O)Nc1ccccc1 408604120 DMIAOXKHCUOSNK-UHFFFAOYSA-N 465.764 6.285 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc(Cl)c3)cc2)cc1 408647565 SKKPHASEELXNKX-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Cl)cc2Cl)cc1-c1ccc(-c2ccccc2)cc1 408725861 QIXXQWOZJXESGM-UHFFFAOYSA-N 498.413 8.074 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)c(C)c1 408751038 VQYFVNAANOGTLL-UHFFFAOYSA-N 453.032 7.420 0 40 JKAB COc1ccc(OC)c(COc2ccc(/C=C3\S[C](Nc4ccc(Cl)cc4C)NC3=O)cc2)c1 408801250 UIBDBWIPSMMMOL-UHFFFAOYSA-N 496.008 6.008 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1Br 408829502 OLFUZHDWIHUOFY-UHFFFAOYSA-N 465.372 6.501 0 40 JKAB COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2sc3ccccc3c2Cl)cc1 408945170 KIOUITIFRRVMDN-UHFFFAOYSA-N 454.935 5.433 0 40 JKAB O=C1N[C@@H](c2ccc(OCc3ccccc3Cl)cc2)Nc2c1sc(=S)n2-c1ccccc1 408975453 KMZXTNVVUBPRCK-NRFANRHFSA-N 480.014 6.355 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(F)cc4)c(OC)c3)C(=O)O2)cc1 409005872 XOYDOVOKVXYMCF-KQWNVCNZSA-N 489.499 5.577 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(COc2ccc3c(c2)CCCC3)o1 409006743 LDBXEBHXKDEILR-UHFFFAOYSA-N 488.407 5.329 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3cccc(F)c3)o2)C1=O)Nc1cccc(Cl)c1 409012655 RCRUCLSROXVNJB-ODLFYWEKSA-N 456.882 5.414 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc21 409118152 SPCXHTCSAHPUJE-XKZIYDEJSA-N 452.381 7.116 0 40 JKAB Cc1ccc(Cl)cc1NCc1ccc(OCc2cccc3ccccc23)c(Br)c1 409121284 UKCUAUFQACECKQ-UHFFFAOYSA-N 466.806 7.755 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1C 409265931 WYOGAJOMHNVEJB-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(C)cc2)cc1 409323691 PCRFLZSAPUNNEG-UHFFFAOYSA-N 494.560 5.570 0 40 JKAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)cc1C 409362790 SDFJPCMVURLCCE-UHFFFAOYSA-N 491.824 5.003 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409387582 ARDYBIYLNNZQMZ-INIZCTEOSA-N 469.434 5.465 0 40 JKAB COc1c(C)cccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570271 VRWPGLBTLXFDJX-UHFFFAOYSA-N 490.688 5.743 0 40 JKAB O=C1NCC2(CC=CCCOc3ccccc31)CCN(C(=O)c1ccccc1C(F)(F)F)CC2 2037818645 CQZKWFSYQQGJBS-UHFFFAOYSA-N 472.507 5.087 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccccc2)cc1 649351 PKRHSRDOVREHRN-UHFFFAOYSA-N 487.629 5.626 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)c(Cl)c3N2)cc1 867070 MTSYHSDIWBWCBE-ROUUACIJSA-N 462.903 5.478 0 40 JKAB COc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(OC)c1 900805 LCSKVYQCUOXBJO-ZDUSSCGKSA-N 463.481 5.299 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1CCc1ccccc1)Nc1ccccc1Cl 1223695 MOEVPISCTJPYRQ-UHFFFAOYSA-N 464.978 5.278 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327232 OWSCQWXRUNZDOP-UHFFFAOYSA-N 489.959 5.707 0 40 JKAB Cc1ccccc1NC(=O)[C@H](NC(=O)CSc1nc2ccccc2s1)c1ccc(Cl)cc1 1415595 YGNAJLXQUVFLQI-JOCHJYFZSA-N 482.030 5.846 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1 1428863 DNJRAMXGOAFIND-AREMUKBSSA-N 493.673 5.294 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CCc2ccccc2-4)cc1 1833376 GRCRZKGSGTZZJV-UHFFFAOYSA-N 494.641 6.496 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1ccc(-c2ccccc2)cc1 1839337 FJWDZJDRMCXMLH-UHFFFAOYSA-N 477.947 7.262 0 40 JKAB CCc1cc(I)ccc1NC(=O)c1cccc2c(Br)cccc12 1858712 GNDZYEBZOSYUTR-UHFFFAOYSA-N 480.143 6.022 0 40 JKAB CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1cc(C(=O)OC)oc1C 1902709 XKTLHKWOSCEQPX-UHFFFAOYSA-N 474.553 6.850 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(=O)OC(C)C)c3ccccc3n2)s1 2086535 YYKSDYWSFKQSSW-UHFFFAOYSA-N 464.612 6.768 0 40 JKAB Cc1sc(NC(=O)c2csc3c2CCCC3)c(C(=O)OC(C)C)c1-c1ccc(C(C)C)cc1 2108727 MZNFIESGZDKVBU-UHFFFAOYSA-N 481.683 7.605 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 2117734 IDQAPIAOEFXQBG-SHACYNPGSA-N 475.541 5.289 0 40 JKAB biogenic O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1sc2ccccc2c1Cl 2214256 JKMZQFNDBWITAN-UHFFFAOYSA-N 481.961 6.629 0 40 JKAB COc1ccc(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1COc1ccc(C(C)(C)C)cc1 2223676 KIQKTXQUNDBRRC-UHFFFAOYSA-N 480.568 5.661 0 40 JKAB CC(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 2277279 QGBDFFKPKQNOHK-UHFFFAOYSA-N 477.051 5.594 0 40 JKAB CCCCCOC(=O)c1c(NC(=O)CC)n(CCc2ccccc2)c2nc3ccccc3nc12 2283305 YRMOWHJAXHOGMV-UHFFFAOYSA-N 458.562 5.523 0 40 JKAB COc1ccc(-n2c(SCCC(C)C)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 2295247 KZCVBMMLEXFACB-UHFFFAOYSA-N 474.670 6.804 0 40 JKAB biogenic Cc1ccccc1-n1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCc1ccccc1-3 2309151 IFEAYZXYAWMWJX-UHFFFAOYSA-N 494.641 6.496 0 40 JKAB Clc1ccc(-n2ncc3c(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)ncnc32)cc1 2368699 VWYVLIBANXSACL-UHFFFAOYSA-N 459.768 5.102 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccccc2)cc1 2453190 JUZHHWPYVIHYJX-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc(OC)cc(OC)c4)c3)nc2c1 2595358 WVSTUTSNBRSNKO-OAHLLOKOSA-N 464.949 6.931 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)CCc2c[nH]c3ccccc23)sc2c1CC[C@H](C)C2 2649827 SDSBGIHSFVTARK-HOTGVXAUSA-N 482.602 5.034 0 40 JKAB O=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)Nc1ccccc1C(F)(F)F 2658496 HHOXNNGVPFMAIP-UHFFFAOYSA-N 456.631 5.226 0 40 JKAB O=S(=O)(Nc1cccc(Cl)c1)c1ccc2oc(Nc3ccc4c(c3)Cc3ccccc3-4)nc2c1 2664441 HAENGAXRDIJBPB-UHFFFAOYSA-N 487.968 6.597 0 40 JKAB CCOc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3OC)c1C2 2698917 GPRRDBZXVDDZFU-UHFFFAOYSA-N 499.592 5.978 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(oc4ccccc43)c2=O)c1 2715930 BKIPGBYRDFNDPW-UHFFFAOYSA-N 459.502 5.310 0 40 JKAB CCOc1ccc([C@@]2(C)CC(C)(C)N(C(=O)c3ccc(Br)cc3)c3ccc(C)cc32)cc1 2742561 JPJPROFZSDVWMM-MUUNZHRXSA-N 492.457 7.291 0 40 JKAB O=C(CC1(c2ccccc2)C2CC3CC(C2)CC1C3)NCCOC(=O)c1cccc(C(F)(F)F)c1 3125729 HMWQMBFOANWJAJ-UHFFFAOYSA-N 485.546 5.763 0 40 JKAB Cc1ccc(C)c(-n2c(COc3ccc(Cl)cc3Cl)nnc2SCC(=O)NC2CC2)c1 3248102 XIOQBSLYNUXYFY-UHFFFAOYSA-N 477.417 5.141 0 40 JKAB C[C@@H]1CCc2c(sc3ncnc(OCC(=O)Nc4ccccc4Sc4ccc(Cl)cc4)c23)C1 3298848 QDCZBAXJNIYLLC-OAHLLOKOSA-N 496.057 6.638 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3c(C)cc(C)cc3C)nnc2-c2cccc(C)c2)cc1 3302938 PTYBPCMBSHBHOG-UHFFFAOYSA-N 457.599 6.152 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C)n1-c1ccon1 3339814 MROKUXMYIRHKEC-UHFFFAOYSA-N 485.927 5.990 0 40 JKAB Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3nc(-c4ccccc4)oc3C)cs2)c1 3551489 PZSRMFLWCLJTFR-UHFFFAOYSA-N 461.543 5.262 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)cc1 3653875 HNNXJOIHEVCVFR-UHFFFAOYSA-N 479.535 5.199 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)cc1Cl 5949376 OBKSQVAAZLVNHL-UHFFFAOYSA-N 468.003 6.142 0 40 JKAB CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C 6078190 YMGXKQAZJKBXFK-UHFFFAOYSA-N 480.678 5.084 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)c1 8601044 NESUJBWCXHQZGK-UHFFFAOYSA-N 468.582 5.523 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 8754631 CXUJLEGIDFREFU-IBGZPJMESA-N 493.683 5.482 0 40 JKAB CCc1ccc(N[C@H](CC(=O)c2ccc(C(C)(C)C)cc2)c2cccc(Br)c2)cc1 8783286 XEKJSRQLXVMWCH-RUZDIDTESA-N 464.447 7.735 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(OC)cc3)CC2=O)cc1 8828245 YWOVHPCCHAXLQA-OAQYLSRUSA-N 455.558 5.207 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)COc1ccccc1Cl 8831912 ULTXEULPNVEGNE-UHFFFAOYSA-N 461.732 6.781 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1 8901215 ADSCYSRCQICNCL-XMMPIXPASA-N 470.598 6.016 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1cccc2ccccc12 8921042 BHMSXWIBPYRXAC-HHHXNRCGSA-N 486.365 5.610 0 40 JKAB COc1cccc(-c2nc3c(c(SCc4ccccc4F)n2)Cc2c(CO)cnc(C)c2O3)c1 9116482 GXZZSIIWHAMQRD-UHFFFAOYSA-N 475.545 5.476 0 40 JKAB O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cc(Br)ccc1Cl 9128867 LEGKQSUNSCFLRP-UHFFFAOYSA-N 473.710 5.336 0 40 JKAB COc1ccc(CCNc2ncnc3c2sc2nc(-c4ccccc4)c4c(c23)CCC4)cc1OC 9161296 SKQRFZZRJMXUIH-UHFFFAOYSA-N 482.609 6.067 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C(C)C)cc2)s1 9191395 IJYVBGJAZHJRLN-XUZZJYLKSA-N 467.432 7.185 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)nnc1-c1cccnc1 9221142 MKNZTSXSLDTEQG-CVDCTZTESA-N 469.614 5.312 0 40 JKAB Cc1nn2c(SCC(=O)Nc3cccc(Cl)c3)cc(C(C)(C)C)nc2c1-c1ccccc1 9291906 JXJDVYMCRRGSPH-UHFFFAOYSA-N 465.022 6.386 0 40 JKAB COc1cc(NC(=O)Cc2c(C)c3cc4c(C(C)(C)C)coc4cc3oc2=O)cc(OC)c1OC 9304349 VIOYKCDITXDRBD-UHFFFAOYSA-N 479.529 5.352 0 40 JKAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1c(Cl)ccc(C)c1Cl)n2CC 9403824 PSIASLOBLBZGPN-UHFFFAOYSA-N 466.390 5.579 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1Cl 9439729 FIDYUQULAHKHEM-UHFFFAOYSA-N 498.410 5.525 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)cc1 9500029 WJGBGVAXCNRFLB-UHFFFAOYSA-N 451.573 5.116 0 40 JKAB CCCc1nnc2c3ccccc3c(-c3ccc(C)c(NS(=O)(=O)c4ccc(F)cc4)c3)nn12 9546067 HAUKJKFTNADYNZ-UHFFFAOYSA-N 475.549 5.145 0 40 JKAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N(C)Cc4ccc(Cl)s4)o3)cc2C1 9609954 KOMIQWNEGXKFSH-LLVKDONJSA-N 454.042 5.389 0 40 JKAB CC[C@@H](C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1ccc(Cl)cc1)c1ccccc1 9661149 VGHWVSOAKOFLQR-HXUWFJFHSA-N 471.952 5.095 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CCC(C)C 9751424 JHEMYNPCWGJFIT-UHFFFAOYSA-N 465.575 5.318 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc2c(oc3ccccc32)c1=O 9752263 WHLOGXXWAPFEOT-UHFFFAOYSA-N 471.538 5.686 0 40 JKAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)s1 9824070 COGXFXCSALOQBI-UHFFFAOYSA-N 478.574 5.447 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2C3=C(CCCC3)C(=O)N2CC(=O)OC(C)C)c1 10058905 UMPFXWBRHWXZNT-MUUNZHRXSA-N 488.584 5.558 0 40 JKAB COc1cc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc(OC)c1OC 10130747 UNBNGULFCLSMFS-UHFFFAOYSA-N 465.889 5.392 0 40 JKAB Cc1ccc2sc(N(Cc3ccccc3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc2c1C 10252954 GXKUFSKTEYYFAY-UHFFFAOYSA-N 464.612 5.093 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)N[C@H]3CCCc4ccccc43)c12 12565222 JSIWQFCWQJCYNI-SANMLTNESA-N 458.565 6.203 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCCCCC3)cc2)c1 12567079 PUKXVHLPZWTARF-UHFFFAOYSA-N 464.031 5.003 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccc(Oc3ccccc3)cc1)CC2 12583979 LXXCWTFQGUTFKQ-MHZLTWQESA-N 471.578 6.346 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C(C)C)cccc3C(C)C)nc3ccccc32)cc1 12618371 DJXGKIMHEUAMKE-UHFFFAOYSA-N 473.642 7.012 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C[C@@H]2CCCO2)cc1 12785568 QCFWDERRBXFAGA-KRWDZBQOSA-N 493.416 5.170 0 40 JKAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(Sc2ccc(Br)cc2)cc1 12884775 BBNUDDJQUYHPFS-UHFFFAOYSA-N 480.387 5.408 0 40 JKAB COc1ccc(Br)c(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1 12977009 AEFOGVKNORQJNW-UHFFFAOYSA-N 455.356 5.085 0 40 JKAB COC[C@H](C)n1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccccc2c1=O 13101823 GCNSDTVYWBKCLH-LBPRGKRZSA-N 485.915 5.007 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C(=O)N3CCCC3)c3ccccc3)nnc2-c2ccncc2)cc1C 13113327 FBXZLQYRTMJCKZ-XMMPIXPASA-N 469.614 5.402 0 40 JKAB C[C@H](Sc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)C(=O)NC1CCCC1 13120334 LAZWOSJSVKYYTC-HNNXBMFYSA-N 479.005 6.145 0 40 JKAB CC(C)(C)c1nnc2n1N[C@H](c1ccc(F)cc1)[C@H](C(=O)c1ccc(C3CCCCC3)cc1)S2 13150367 JOIZAFONRNOYAP-ISKFKSNPSA-N 478.637 6.404 0 40 JKAB Cc1cc(C)cc(C(=O)N[C@H](c2ccncc2)[C@H](NC(=O)c2cc(C)cc(C)c2)c2ccncc2)c1 13212883 CVEGYFDKGDLPCY-VSGBNLITSA-N 478.596 5.353 0 40 JKAB Cc1cccc2c(=O)cc(CSc3ccccc3NC(=O)C34CC5CC(CC(C5)C3)C4)[nH]c12 13370379 SOQPJORPHCNZIX-UHFFFAOYSA-N 458.627 6.284 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2ccccn2)cc1 13502328 CDKACERFRZGVNC-AREMUKBSSA-N 475.564 5.062 0 40 JKAB Cc1cccc2cc3cc(C(=O)N(CC(=O)NC4CCCCC4)c4ccccc4F)sc3nc12 13513772 RPPJBPOUWNBRAV-UHFFFAOYSA-N 475.589 5.993 0 40 JKAB CCc1ccccc1OCCCCCCn1c(-c2ccc(OC)cc2)nc2ccccc2c1=O 13514157 DNJVEMBKQNTSCU-UHFFFAOYSA-N 456.586 6.274 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)Nc4cccc(Br)c4)ccc32)cc1 13583690 SKDPYLVRKWPHFC-UHFFFAOYSA-N 485.403 5.151 0 40 JKAB CN(c1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)S(=O)(=O)c1cccs1 13679113 JFDKFPGZRIQOSU-UHFFFAOYSA-N 476.623 5.416 0 40 JKAB COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(OC)c2)c1 13777820 QOKOGJFLIUCJGM-ISKFKSNPSA-N 465.347 5.709 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccccc1I 14278521 NFKGVLWLXAIBOD-UHFFFAOYSA-N 496.352 5.709 0 40 JKAB C[C@@H](NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)C12CC3CC(CC(C3)C1)C2 14280035 NAMABTTWYZMHCS-ASXFNGKXSA-N 462.556 5.279 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3cccc(Cl)c3Cl)cc2)S(C)(=O)=O)cc1C 14410793 OFGJARIQCQWCRC-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c1 14553411 XYTXWVPTQVTPPR-UHFFFAOYSA-N 465.578 6.041 0 40 JKAB COc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1Br 15082145 XPSANWSPTVBACV-ZDUSSCGKSA-N 458.333 5.359 0 40 JKAB COc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1OC1CCCC1 15107245 PGEHWXURYFUHGT-SFHVURJKSA-N 463.555 5.917 0 40 JKAB Cc1cc2c(cc1Br)C(=O)[C@@](CN1CCCC1)(Sc1ccc(Cl)cc1)CO2 15229097 USSKLJUEWVZGCR-NRFANRHFSA-N 466.828 5.613 0 40 JKAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCc4ccc(-n5cccn5)cc4)cc3)ccc12 15544104 NLNOBUDJGXIBEP-UHFFFAOYSA-N 466.493 5.223 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(C(C)(C)C)cc2)Nc2nc3ccccc3n21 16284905 ZFLKJMPLADENNN-HHHXNRCGSA-N 464.613 6.987 0 40 JKAB O=C(CCC1CCCCC1)Nc1ccc(Cc2ccc(NC(=O)CCC3CCCCC3)cc2)cc1 16401894 ZLYWJYORFJYODG-UHFFFAOYSA-N 474.689 7.875 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(=O)c3cccs3)[C@@H]2C1=O 18141175 VWVZIQITDHHUGW-AFXVXQJMSA-N 474.969 5.108 0 40 JKAB Cn1c(C(=O)N2CCN(c3ccccn3)CC2)c(-c2ccc(Cl)cc2)c2cc(Cl)ccc21 19894333 UCVXNCNLKICJCI-UHFFFAOYSA-N 465.384 5.510 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1Cl 21124468 YSMAVZAJHYJORV-UHFFFAOYSA-N 498.838 5.602 0 40 JKAB O=C(COc1ccccc1Cl)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 21577718 TYDAQKPGFXSBEZ-UHFFFAOYSA-N 489.959 5.066 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2cccc(Cl)c2C)cc1 22431909 SPQTWBTXTDJFLP-VWLOTQADSA-N 499.076 6.056 0 40 JKAB COc1cccc(-c2nn(-c3ccc(Cl)c(Cl)c3)c(-c3cccc(OC)c3)c2Cl)c1 22567426 LKMBPGKNZWJMPX-UHFFFAOYSA-N 459.760 7.184 0 40 JKAB COc1ccccc1-c1cc(C(F)F)n2ncc(-c3nnc(C45CC6CC(CC(C6)C4)C5)o3)c2n1 22713642 ROGXHCJXBVQSIW-UHFFFAOYSA-N 477.515 5.860 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccccc2OCc2ccccn2)c(OC)c1 25308702 ODJHMOBKQCQYBV-HHHXNRCGSA-N 467.525 5.449 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(CSc3ccc(C)cc3)n2-c2ccccc2)c1 27525460 FNMQFQPTSHWSSN-UHFFFAOYSA-N 476.627 5.607 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2cc(C)ccc2C)CC1=O 27792604 LDIACKWQENVZPR-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB CCN(C(=O)COc1ccc(Cl)c(C)c1)[C@H](c1ccc(OC)cc1)c1c[nH]c2ccccc12 27993123 QASZWLJVXMSEED-HHHXNRCGSA-N 462.977 6.155 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 28066354 VNUOXKWLIPTHOT-DQEYMECFSA-N 498.608 5.182 0 40 JKAB CCc1c(C)sc2nc(SCc3cccc4cccnc34)n(C[C@@H]3CCCO3)c(=O)c12 29865629 OQRUEGOXNBPNEX-SFHVURJKSA-N 451.617 5.348 0 40 JKAB Cc1c(OCc2cccc3ccccc23)ccc2c(=O)cc(SCCN3CCOCC3)oc12 31870809 IAKGYXVAJPFPQS-UHFFFAOYSA-N 461.583 5.258 0 40 JKAB COc1cc2sc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)nc2cc1Cl 32126240 VZQPFXDFPFHXQM-UHFFFAOYSA-N 478.382 5.999 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4F)cc3s2)c1 33000808 MLGUCAHAXDTZLS-UHFFFAOYSA-N 495.601 5.801 0 40 JKAB O=C(COc1ccc(CNc2ccccc2Cl)cc1Br)Nc1ccccc1Cl 33783514 HWKNAOAJYDEXNF-UHFFFAOYSA-N 480.189 6.386 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccc(C)cc1C 33861348 NGPYJDIGLUKLSB-UHFFFAOYSA-N 496.607 7.124 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/CCc3c2nc2ccccc2c3C(=O)O)cc1 34745700 YZYQMTPNPCYGKE-JZJYNLBNSA-N 473.532 6.281 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Nc1cccc(C)c1C 34865677 AOXOWSWJVYZSDT-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccs2)[C@@H](c2ccc(Cl)cc2)[C@H]2CSCN21 35375594 RGTNNAVPXXMIQX-BBNRHVKASA-N 497.041 5.229 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 35377214 OPPZFKULPSJAAY-LLVKDONJSA-N 455.798 5.559 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2c(C)noc2-c2ccccc2)cc1 35671377 LZIIASMUTQWMJG-UHFFFAOYSA-N 451.482 6.209 0 40 JKAB Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(C)c1 36021636 XMQDOFVESAEPKV-QMHWCDLVSA-N 482.093 6.843 0 40 JKAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)c1 38754862 YKWVCJHRBBNRJA-IBGZPJMESA-N 487.021 5.780 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2F)n2nc(SCc3ccc(C)cc3C)nc2N1 40484370 LQCSJFSHWNDWTE-VWLOTQADSA-N 499.615 6.254 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cccc(OCc3ccc(C)cc3)c2)n2ncnc2N1 40916325 MAWNOOOKJPAPEL-HHHXNRCGSA-N 479.584 5.710 0 40 JKAB CCOC(=O)C1=C(N)S[C@]23CCCC[C@]12Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3 50934990 NJCZKCAFIHETGK-DLBZAZTESA-N 471.189 5.561 0 40 JKAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)c1 59143906 KIBGSPSOAGAXOO-UHFFFAOYSA-N 462.015 5.255 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2s1)c1ccc(O)cc1 59417611 SDPZHDULEAVYMA-UHFFFAOYSA-N 496.569 5.931 0 40 JKAB Cc1ccc(-c2cnc(CCC(=O)Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)o2)cc1C 62271381 PAVJGMQZTLRXNH-UHFFFAOYSA-N 494.639 5.852 0 40 JKAB Cc1ccc(-n2cc(-c3nc(-c4ccc(OCc5ccccc5)cc4)no3)c3ccccc3c2=O)cc1 67245272 DHYIGLNUDPWYBY-UHFFFAOYSA-N 485.543 6.595 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 67689444 XSUHCPRNZSOYNN-UHFFFAOYSA-N 471.916 5.107 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CC[C@@H](C)CN4C(C)=O)[C@@H](C)[C@@H]32)C1 70688062 XBYGONLLFUVZNC-UFLVFUERSA-N 499.736 6.197 0 40 JKAB biogenic CN(c1ccc(OC(=O)c2cccc3ccccc23)cc1)S(=O)(=O)c1ccc(Cl)cc1 89365285 VOUMXPBBPYRJSR-UHFFFAOYSA-N 451.931 5.538 0 40 JKAB Oc1cc2c(cc1Cl)[C@H](c1ccccc1)[C@@H]1CCC[C@@H]3[C@H](c4ccccc4)NC(=S)N[C@]13O2 103007058 OJVFCCKMQFSLLN-VODJCNEOSA-N 477.029 5.902 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1OCC(C)C 106737271 MKBXBVIDURHGCK-YXSASFKJSA-N 475.950 5.349 0 40 JKAB C[C@@H](NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)[C@H]1C[C@H]2CC[C@H]1C2 108839461 XGUCSWIMCGMIPP-NHAYFPRASA-N 485.719 5.485 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1 222646185 XQFGQDQNZQCXBQ-MIKFSWKUSA-N 466.537 5.273 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 222669616 PXZGFMXVKNTDOF-RUZDIDTESA-N 497.010 5.270 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(Cl)c1 222732944 DXLOATJXZPHLLI-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 222985802 XMGSAICIFOAKBF-LEWJYISDSA-N 455.967 5.466 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1)S(C)(=O)=O 223225833 STNWGWYACVDFCD-UHFFFAOYSA-N 487.419 5.284 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1 223301007 OXTRMRLUKQQGSL-QFIPXVFZSA-N 489.454 5.167 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccncc1 223507650 FWHZKPKFVFVGRB-GOTSBHOMSA-N 490.430 5.203 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccccn1 223554087 WFAXYVQKLIIZTP-XZOQPEGZSA-N 481.408 6.216 0 40 JKAB CC(C)(C)c1ccccc1OCCNC(=O)C1CCN(Cc2c(Cl)cccc2Cl)CC1 223717473 JYTAVVAYSJAWNM-UHFFFAOYSA-N 463.449 5.698 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 223747168 LCNLSEWHUYUCMH-KCWPFWIISA-N 490.619 5.376 0 40 JKAB O=C(NCC1=CCCCC1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 223751810 APDQOYRBBGPCKW-UHFFFAOYSA-N 460.599 5.312 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 223953616 AIFAXUHDLQNOSV-UHFFFAOYSA-N 480.630 5.174 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224138978 OKNVTWLTNVBGAI-PMERELPUSA-N 498.711 6.391 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 224333706 OXRWTNVWFMRCDW-WUFINQPMSA-N 466.654 6.288 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccccc1C 224373737 HTOCSKPEYGAJPY-UHFFFAOYSA-N 458.327 6.127 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccccc1C 224377243 XBUCMZXTGCZPIY-UHFFFAOYSA-N 464.993 5.589 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 224451057 NQICEKCCYXPIEB-QFIPXVFZSA-N 497.850 5.892 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 224451729 XRGFKEWCIUYSQL-QFIPXVFZSA-N 479.473 5.952 0 40 JKAB CC[C@H](NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 224462441 OHJPXLRDZMYWLD-FQEVSTJZSA-N 487.449 5.124 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccccc1OC 224582274 HGXTWRCXWNHTMU-UHFFFAOYSA-N 469.537 6.718 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224721262 UJDDXZPBQVUXBN-LJQANCHMSA-N 471.439 5.166 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224816053 MBECNEBUQRDONJ-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 224976578 QHVBJECZSBYSMV-NDEPHWFRSA-N 490.619 5.493 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225052608 COKOZEXJWQGVDT-IZLXSDGUSA-N 497.668 5.746 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 225173356 HZPGAKQLVXCECO-GOSISDBHSA-N 471.022 5.360 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1OC 225201113 BZBJZJFCDZRFOF-UIOOFZCWSA-N 489.645 5.532 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccccc1 225202610 LTJZHGUFUZAFQJ-GOSISDBHSA-N 489.479 5.407 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1Cl 225233115 IAKJPABSFYUREZ-UXHICEINSA-N 493.441 5.212 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 225255214 BUIGFGXFDAHBLZ-NRFANRHFSA-N 451.007 5.295 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c2ccccc2O1 225273832 DJHAAEFBSQIAKZ-QHCPKHFHSA-N 499.032 5.953 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 225313662 MUBWGGOOICOSPI-HZPDHXFCSA-N 453.435 5.418 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 225319390 KVBKNMMMVLSEQT-AREMUKBSSA-N 482.690 5.575 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1C 225353079 ZPWIEUIQKNPABQ-WUFINQPMSA-N 482.653 6.453 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 225372374 VDRHSJRXOOPCLY-MHZLTWQESA-N 472.629 5.517 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1 225389278 SFVRVURFWJBFSF-MUUNZHRXSA-N 490.594 5.596 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C(C)C 225554206 SGOLUMITOAUCRJ-LOSJGSFVSA-N 461.635 5.028 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225658369 CSTRMUWWSFAABH-MRXNPFEDSA-N 453.435 5.275 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1ccc2sncc2c1)S(=O)(=O)c1ccc(Cl)cc1 226031985 DIEQGSNPHWTDSM-UHFFFAOYSA-N 486.018 5.088 0 40 JKAB Cc1cc(C)c2cc(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(O)nc2c1 253500402 KAJRDQYTUXNHJB-BVAGGSTKSA-N 492.668 5.427 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 257277577 NYNDDFIBURMENK-HJNYFJLDSA-N 490.957 6.136 0 40 JKAB Cc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 260712892 KTLSCDCSEZZCIT-KRWDZBQOSA-N 458.075 5.473 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c(OC)c1OC 408577142 WVNCKYKQRWERDQ-GXDHUFHOSA-N 451.906 5.249 0 40 JKAB CCc1nnc(S/C(=C\c2cc(Cl)ccc2OCc2ccccc2Cl)C(=O)O)o1 408630568 BWZONYFHNMXZLZ-YVLHZVERSA-N 451.331 5.736 0 40 JKAB Cc1c(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)ccc(Br)c1Cl 408640499 IZFDUTATSFFSJG-JTQLQIEISA-N 476.585 5.709 0 40 JKAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408642660 NRJWRIAIFURTLL-IFMALSPDSA-N 456.586 6.325 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1 408680983 UTQLGPWTOQLPPP-UHFFFAOYSA-N 458.967 5.489 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2ccccc2C)cc1 408699126 VALMVICRTFYODW-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1c1cccc(Cl)c1 408726340 LPDAJFCPOJGKNR-MLPAPPSSSA-N 489.572 5.812 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S1 408818478 WZSGKKVXNDOFRS-UHFFFAOYSA-N 474.787 6.434 0 40 JKAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c1 408920793 NFEZBLOIRHLMSZ-UHFFFAOYSA-N 489.062 5.938 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408922635 PSXPIPJPYVYTOD-UHFFFAOYSA-N 469.872 5.804 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 409071840 PZVQJRQDCVSONF-UHFFFAOYSA-N 495.830 5.332 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(Cl)c2)c1 409094745 FYSFSWIBLWSEJW-UHFFFAOYSA-N 463.006 5.859 0 40 JKAB Cc1ccc(NCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1Cl 409114368 HAJGJINDJACJAH-UHFFFAOYSA-N 475.630 8.453 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCc1ccc(Cl)cc1Cl 409120265 VEEYKEGLFRJCLA-UHFFFAOYSA-N 495.244 7.572 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409143283 MOMCSYGBPWRDLP-CQSZACIVSA-N 492.432 5.135 0 40 JKAB COc1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)c(OC)c1 409174982 XBIWJDQKKZNOGV-GDLZYMKVSA-N 464.565 6.378 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)ccc1OCc1ccc2ccccc2c1 409229347 NTIJEUKZUMPAID-KOEQRZSOSA-N 477.582 5.890 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)o2)cc1 409355328 CKFWJOIFMCHIKG-UHFFFAOYSA-N 486.808 6.463 0 40 JKAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 409361648 QZKPAOGGLIBQEB-HAFIMRKLSA-N 460.555 5.692 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(CNc3ccccc3Cl)cc2Br)c1 409379012 UCEZXOXYCPPSNY-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CCc1ccccc1NC(=O)COc1ccc([C@@H]2OC[C@@H](c3ccccc3F)C[C@H]2C(C)C)cc1 585292341 HRBOVOVQAZSZMP-UUOHFWCXSA-N 475.604 6.923 0 40 JKAB CCOc1ccccc1CN1CCOCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1 643566048 OLDATUZZVQMZST-UHFFFAOYSA-N 496.991 5.381 0 40 JKAB CC(=O)N1CCCCCCCN(Cc2cccc(C)c2)Cc2cc(Nc3ccccn3)ccc21 2037931597 XVHXKDYZVZZRKM-UHFFFAOYSA-N 456.634 6.453 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1cccc(Cl)c1 649731 UJIOMZPZGBTYTB-UHFFFAOYSA-N 486.018 5.457 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccccc2OC)cc1 650459 KKUXUCPUMZIHAC-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)cc1 917666 IAGIHNTXOBVFDK-UHFFFAOYSA-N 473.627 5.657 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(C)cc3)n2)cc1OC 919986 WLOXPNYFACTCKQ-UHFFFAOYSA-N 463.481 5.219 0 40 JKAB COc1ccc(NC(=S)N(Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCCC2)c(OC)c1 920031 NZEJMUQNVJTHTJ-UHFFFAOYSA-N 465.619 5.385 0 40 JKAB CCOc1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 972238 KUJQBSZYYJLWKI-UHFFFAOYSA-N 486.593 5.733 0 40 JKAB COc1cccc(NC(=O)N(Cc2ccccc2)Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 1339776 QHUORAVKMFCNRR-UHFFFAOYSA-N 474.586 5.106 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2cccs2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1 1353996 WCNZSBNKWVOOHP-SANMLTNESA-N 490.650 5.760 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)c3cccc(F)c3)cc2c1 1366804 FNMRBEBVOLWMQQ-UHFFFAOYSA-N 450.897 5.172 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)cc1 1377283 HPXRFZCUJNVVEZ-CYBMUJFWSA-N 466.632 5.383 0 40 JKAB Cc1ccccc1C(=O)N(Cc1ccc(Cl)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1378107 BWEDBSVIIDYBHF-UHFFFAOYSA-N 474.944 5.104 0 40 JKAB Cc1ccc(OCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(Cl)c1 1828778 AXZWZOWATZHAAL-UHFFFAOYSA-N 467.396 6.928 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Cl 1849141 PYHJHQHPXIUVHY-UHFFFAOYSA-N 471.932 5.485 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2Cc2ccccc2)C2(CCCCC2)Cc2ccccc2-3)cc1 1902428 IIEPWLXQLUUOJN-UHFFFAOYSA-N 492.688 7.317 0 40 JKAB CCc1cccc(C)c1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 1953644 KJFGESYQHQWPLJ-UHFFFAOYSA-N 473.960 5.241 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1cc(Cl)ccc1Cl 2060716 ALYBIDKSEXOGRP-YQORSWRPSA-N 499.191 5.897 0 40 JKAB CCCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2286899 FNDIDVFSGCPROK-UHFFFAOYSA-N 470.642 6.116 0 40 JKAB Cc1ccccc1-n1cnc2cc(Nc3nnc(-c4ccc(Cl)cc4)c4ccccc34)ccc21 2295066 RETTVYLEFYBTQF-UHFFFAOYSA-N 461.956 7.341 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(O)c2)N1c1nc2ccc(Cl)cc2s1 2324915 GXXCUQIDABRYQG-FQEVSTJZSA-N 460.898 5.512 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1cccc(C(F)(F)F)c1 2448375 MXZYKIQYMBKKGU-UHFFFAOYSA-N 476.455 5.475 0 40 JKAB COc1cc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc(OC)c1 2450572 MURXHFLRKQJTNW-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(Cl)cc4)c3)nc2c1 2593159 PCKFIAFOARXHRL-OAHLLOKOSA-N 469.368 7.333 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1)oc1ccccc12 2624986 QVAXADYAWGQWPX-QFIPXVFZSA-N 480.586 5.235 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)Sc1nnc(NC3CCCCC3)s1)oc1ccccc12 2637558 NEAXXUGUPDXAHU-AWEZNQCLSA-N 482.631 6.310 0 40 JKAB O=C(c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(F)cc2)c1)N1CCCC1 2651147 DKOAUYDTFVVKCD-UHFFFAOYSA-N 472.969 5.111 0 40 JKAB CCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCCC4)c3ccccc3n2)c1 2753581 UUKSBBSDRLKOPK-UHFFFAOYSA-N 499.636 6.372 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1sc2cc(Cl)ccc2c1Cl 3208211 RKFYHEOVIFMYRO-UHFFFAOYSA-N 458.210 7.498 0 40 JKAB CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2SCC(=O)N2Cc2ccccc2)cc1 3243470 OAUPYVUBKNAUFZ-GDLZYMKVSA-N 483.637 6.348 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 3249012 YZDKNSLRUPKDSA-UHFFFAOYSA-N 450.541 7.974 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)Nc1ccc(Br)cc1 3291060 FGIDYFJEBZEMNC-UHFFFAOYSA-N 476.330 5.097 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](OC(=O)c1oc2ccc(OC)cc2c1C)c1ccccc1 3291532 RQMZLSKUVOFUDY-RUZDIDTESA-N 459.498 5.685 0 40 JKAB O=C(COC(=O)c1ccccc1C(F)(F)F)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3322824 WYCADVHWMQDBEW-UHFFFAOYSA-N 461.823 5.385 0 40 JKAB Clc1ccc(-c2nnc(SC(c3ccccc3)c3ccccc3)n2C2CCCCC2)c(Cl)c1 3339898 VNIJCSXTBSEKGE-UHFFFAOYSA-N 494.491 8.639 0 40 JKAB COc1ccc(CCSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(Cl)c2)cc1 3437032 SSVPZITUNRXHGA-UHFFFAOYSA-N 470.425 6.893 0 40 JKAB O=C(C[C@H](C(=O)c1ccccc1)[C@H](CC(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1 3847930 GKIGXCWKUDRFCY-NSOVKSMOSA-N 474.556 6.531 0 40 JKAB biogenic O=C(c1cc(Br)c(Br)s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 4109922 IARPYAYBHYJDMP-UHFFFAOYSA-N 498.162 5.254 0 40 JKAB O=C(c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1)N(C1CCCCC1)C1CCCCC1 4994263 ATKAPSYIYXGPAZ-UHFFFAOYSA-N 492.748 7.902 0 40 JKAB CCN(CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C 6078234 QAOCTBTYYKYYDI-UHFFFAOYSA-N 480.678 5.084 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3OC)n2-c2ccccc2)cc1 6090035 JRDIPTQVYMZVHA-UHFFFAOYSA-N 489.601 5.018 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(OCc3ccccc3)c(Cl)cc2Cl)cc1 6182537 YMKZZBMIEOGZAA-UHFFFAOYSA-N 480.369 5.161 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccc2)[C@H]3c2ccc(OCC)cc2)cc1 8431553 IXYYWXNXQWZNTH-VXRUNTHOSA-N 480.608 6.921 0 40 JKAB CCC(=O)Nc1ccc2nc(SCc3ccc(C(=O)Nc4nccs4)cc3)sc2c1 8438422 VDVYXULRWPVDIM-UHFFFAOYSA-N 454.602 5.646 0 40 JKAB CCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(C)c(C)cc1C)c1ccccc12 8439195 DSQDGQXXDDUYMD-UHFFFAOYSA-N 493.625 6.967 0 40 JKAB C[C@@H](Oc1ccc(Br)cc1Br)C(=O)Nc1cc(Cl)ccc1Cl 8452288 OHAMLDWDTKMXCU-MRVPVSSYSA-N 467.972 5.924 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 8739906 IVVMJPPYBUAIJZ-UHFFFAOYSA-N 490.415 7.772 0 40 JKAB C[C@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 8825607 DUYZJOILQXIHAP-APPDUMDISA-N 498.914 5.119 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccc(C)cc3)CC2=O)cc1 8828191 IMMOSOMIRNSESJ-OAQYLSRUSA-N 455.558 5.343 0 40 JKAB COc1cccc([C@@H]2Nc3ccc(C)cc3[C@H](OC(C)=O)C2(C)C)c1OCc1ccc(Cl)cc1 8846814 DLLCLBJQUDFVMK-SVBPBHIXSA-N 480.004 7.033 0 40 JKAB CCCCCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)cc1 8856798 ZSZTXPHJUJLCGR-UHFFFAOYSA-N 459.546 5.719 0 40 JKAB CC[C@@H](C)c1ccc(OCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 8871323 KWANIEVXMTWZCY-IRLDBZIGSA-N 488.031 6.803 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1 8893966 URCOKJVVLUNUJX-UHFFFAOYSA-N 499.596 5.136 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 8894804 JMBKJJDBCIRFDC-UHFFFAOYSA-N 489.963 5.801 0 40 JKAB CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O 8951839 NJVHLJAPSJFFSB-QZVCWHKQSA-N 454.695 6.972 0 40 JKAB biogenic CCCCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 9065206 KXDFLYKETSCBAZ-UFHPHHKVSA-N 458.558 6.125 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3cccc(C)c3)CC2=O)c1 9210556 YUBQTQIFPAJATN-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB CCOc1ccc(CN(C)C(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)cc1OC 9223270 ZSHGGECNELIGGC-UHFFFAOYSA-N 458.562 5.359 0 40 JKAB COc1cccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2cc(OC)c(OC)c(OC)c2)c1 9302829 OCFLCCHJUUZUFV-UHFFFAOYSA-N 477.538 5.215 0 40 JKAB COc1ccc(NC(=O)CSc2cn(Cc3ccc(Br)cc3)c3ccccc23)cc1 9391718 SPISKAWQMJDHTH-UHFFFAOYSA-N 481.415 6.192 0 40 JKAB O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 9410525 FLYPKSWZESSQJN-NHCUHLMSSA-N 484.457 5.180 0 40 JKAB COc1ccc(C2=NN(C(C)=O)[C@H](c3cn(-c4ccccc4)nc3-c3cccs3)C2)cc1OC 9419462 RGCFLKDEWSCRMI-QFIPXVFZSA-N 472.570 5.316 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3F)s2)n1 9431852 CNQRBCBPPSGHHR-UHFFFAOYSA-N 455.993 5.167 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 9468193 YTYGWBDGVYCCLF-JOCHJYFZSA-N 477.611 5.383 0 40 JKAB Cc1cc(C(=O)COc2ccc(-c3nc(C(C)(C)C)cs3)cc2)c(C)n1[C@H]1CCS(=O)(=O)C1 9503326 OPKSLJJPHZMJSZ-IBGZPJMESA-N 486.659 5.147 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N(C)C2CCCCC2)cc1 9539612 KPXAEDAIPPNHDB-UHFFFAOYSA-N 464.635 5.140 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl 9569440 YVMQUIHDHWLADX-UHFFFAOYSA-N 462.905 5.012 0 40 JKAB O=C(CSC1=NC2(CCCC2)N=C1c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 9599164 SNNVDVIEAYLZJB-UHFFFAOYSA-N 466.821 6.490 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCC(=O)N(c3ccccc3)c3ccccc3)ccc21 9680427 GHGMIHFAVAQLJR-UHFFFAOYSA-N 461.565 6.898 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(-c3cccs3)n2C2CC2)c2ccccc2)c1 9746046 IPPQUIAFULTPNG-JOCHJYFZSA-N 460.628 6.430 0 40 JKAB CSc1cccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C(C)(C)C)cc4)n3)c2C)c1 9941074 VTLDKSACINNOCE-UHFFFAOYSA-N 464.620 5.366 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(-c5ccccc5)cc4)c3)nn12 10010229 DECZCQKRKSXCQR-UHFFFAOYSA-N 455.543 5.343 0 40 JKAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 10039337 VLWDCGWOTCQUBG-KRXBUXKQSA-N 491.352 5.175 0 40 JKAB O=C(CCCS(=O)(=O)c1ccccc1)N(Cc1ccccc1)c1nc2ccc(F)cc2s1 10218462 QCQALALOWRXVPG-UHFFFAOYSA-N 468.575 5.223 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10372432 UPQBGINDUSLBBW-UHFFFAOYSA-N 497.831 6.174 0 40 JKAB CCOC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccccc1F 11667229 AVAMQMBCIMHVQX-BJKOFHAPSA-N 469.354 5.667 0 40 JKAB Cc1cccc(C)c1OCCn1c([C@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21 12062043 ZWKYLISGPGGIOH-QHCPKHFHSA-N 453.586 5.869 0 40 JKAB CNC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CCCCC2 12064314 WTSAIOOFAPTPMU-UHFFFAOYSA-N 455.583 5.844 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2F)c1 12479072 JVSQVXAVVNWXMJ-DEOSSOPVSA-N 450.510 5.264 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)ccc1OC(=O)c1cccs1 12564627 CNKPSLFGASXNRC-XMMPIXPASA-N 453.523 5.965 0 40 JKAB O=C(Cc1cccc(C(F)(F)F)c1)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 12567914 YXAZJVWGNWLAHM-UHFFFAOYSA-N 480.284 5.252 0 40 JKAB O=[N+]([O-])c1cccc(/C=C2\CCC(/C=N/N=C/c3ccc(Br)cc3)=C2N2CCOCC2)c1 12580425 JMFCIRDJRYCNAR-AJOFVPODSA-N 495.377 5.226 0 40 JKAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)NCc2ccc(Cn3ccnc3)cc2)cc1 12603690 YAOGGCBVAIWTRT-UHFFFAOYSA-N 482.559 5.476 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4)c(=O)c23)C1 12650735 BVPJOROGRFJZAK-LJQANCHMSA-N 488.678 6.573 0 40 JKAB COc1ccc(C(=O)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)cc1Br 12651537 BWPVBFAPMPNFOT-UHFFFAOYSA-N 453.292 5.532 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(CN(C)C(C)=O)cc4)cs3)[C@@H](c3ccco3)C2)cc1 12693118 OBRKBAQWILPEMX-RUZDIDTESA-N 486.597 5.746 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2cccc(Br)c2)o1)c1cccc(Cl)c1 12697361 DSQUAZCLFTUXGM-NSHDSACASA-N 452.761 5.122 0 40 JKAB Cc1cc(F)ccc1NC(=O)Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 12822898 BQGCQTLCNOXYQB-UHFFFAOYSA-N 467.349 5.423 0 40 JKAB C[C@H]1CCc2c(sc(NC(=O)C3(c4ccc(Br)cc4)CCCC3)c2C(N)=O)C1 12857004 KMLGUKWTOIQLMI-ZDUSSCGKSA-N 461.425 5.185 0 40 JKAB O=C(Cc1nc(CN(Cc2ccc(F)cc2)C2CCCCC2)cs1)NCc1ccccc1 12980205 KIQPORANLHKKOQ-UHFFFAOYSA-N 451.611 5.476 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 13039907 VBTPWEMDVSGEKG-UHFFFAOYSA-N 453.947 5.419 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](Sc2cccc[n+]2[O-])c2ccccc2)sc2c1CC[C@H](C)C2 13073005 QKNLMFAXRBJERM-KSFYIVLOSA-N 482.627 5.155 0 40 JKAB COc1ccc(CN(C)[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1OC 13074217 HECYHYRXNWZJIU-QHCPKHFHSA-N 458.480 5.534 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3c(c2)-c2ccccc2C3)ccc1OCCOc1ccccc1 13113438 QSMRYTJYGLCJGM-UHFFFAOYSA-N 465.549 6.367 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 13117988 VPIDNAZCYJOQLK-STQMWFEESA-N 481.474 5.930 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3C3CC3)S[C@H]2C(=O)c2ccc(C3CCCCC3)cc2)cc1 13145865 KFUVNEKDXHLNEZ-ILBGXUMGSA-N 474.630 5.854 0 40 JKAB COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3s2)cc(OC)c1OC 13306380 SGCNKYPFNPOEBY-QHCPKHFHSA-N 473.554 5.245 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13499282 IWFQOFZCORNYDW-QHCPKHFHSA-N 478.666 5.573 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)c(Cl)c4)=NN23)c(C(=O)O)c1OC 13552683 SNIMEQHMORWIBL-DVECYGJZSA-N 499.350 5.951 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 13556020 NAJHJSAUNUBDKN-QHCPKHFHSA-N 468.534 5.778 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 13679940 UQZCVESLAJNIGM-UHFFFAOYSA-N 484.986 6.247 0 40 JKAB CCOc1ccccc1C(=O)NC(NCc1ccccc1Cl)(C(F)(F)F)C(F)(F)F 13756412 RZONDPZLDOVQKA-UHFFFAOYSA-N 454.798 5.079 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)nnc1-c1ccc(Cl)cc1Cl 14152547 FNTSKRUEPIEXRV-UHFFFAOYSA-N 499.807 5.443 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)cc1 14154826 AMTSCXOPBXQMCX-UHFFFAOYSA-N 478.998 5.460 0 40 JKAB O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 14197054 OLYGZISRNGYANA-IUODEOHRSA-N 478.895 5.131 0 40 JKAB O=C(NC(=S)Nc1ccccc1OC(F)F)c1ccc(-c2cc(Cl)ccc2Cl)o1 14271093 HJUQXTLYMDJORC-UHFFFAOYSA-N 457.285 5.982 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(OCc3ccccc3)cc2)CC1 14291121 ZBHTVIIAYCSKFC-UHFFFAOYSA-N 492.019 5.476 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccc(OC)c(OC)c2)cc1 15441355 BPHUDSSRSXASIA-UHFFFAOYSA-N 495.988 5.589 0 40 JKAB COc1ccccc1NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Sc1ccccc1 15860668 RTHXTOCPSINEAS-UHFFFAOYSA-N 477.586 6.320 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2CCC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)cc1 16001107 IIKMSXIVBSFIFU-OZXSUGGESA-N 489.641 5.662 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)c1 16291090 DJXOPYJWZWJIAY-UHFFFAOYSA-N 455.363 5.015 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1nc(NC(=O)Nc2ccc(Cl)cc2)nc(-c2ccccc2)n1 16493423 HTVKEAFFTWWRNI-UHFFFAOYSA-N 494.342 6.133 0 40 JKAB COc1ccc2cc(Br)ccc2c1CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 16739523 CLNRVZDPUWZHAI-UHFFFAOYSA-N 496.788 7.238 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(OC)cc2)c1 16752045 MCRMKNOJTNOPSS-SANMLTNESA-N 469.537 5.957 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N(Cc1ccc(Cl)cc1)c1nnc2n1CCCCC2 16769293 BCFRFKYHYNKSMB-UHFFFAOYSA-N 464.784 6.203 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C)c(NS(=O)(=O)c3ccc(F)cc3)cc12 16779642 BCZHKVBRTHOJOP-UHFFFAOYSA-N 480.561 5.672 0 40 JKAB O=C1c2ccccc2C(=O)N1CC[PH](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1 17064203 LWBXONRVNMKUBX-UHFFFAOYSA-N 479.560 6.633 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(F)ccc1C)c1ccc(C)c(Cl)c1 20015019 XUTOTZDCAOKGJQ-UHFFFAOYSA-N 490.984 5.247 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccc(C)cc1 20105449 XPBWFGBYWBSVSQ-RUZDIDTESA-N 482.671 5.813 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(C(=O)OC2CCCCC2)cc1 20412171 VZANHAIDRRHBBA-ACCUITESSA-N 484.379 7.395 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 20491367 QNOOUJXNHXMFRN-CLJLJLNGSA-N 496.636 5.790 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc([C@@H](C)CC)cc4)cc3)CC2)cc1 20528957 WMDCFKLWDFXBFN-QHCPKHFHSA-N 499.655 5.742 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)c1 20611045 PCGKKTYCSKFGSM-FQEVSTJZSA-N 471.605 6.005 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cccc3ccccc23)n2c1nc1ccccc12 20801956 ANOVXIQBQKLWGZ-RPBOFIJWSA-N 455.558 5.495 0 40 JKAB CCCCN(CCCC)c1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CC(C)(C)CO3 21147152 BDBHMITXZXOYEM-UHFFFAOYSA-N 474.674 7.274 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1CCN(C(=O)c1ccc(F)cc1)c1ccc(F)cc1 21487067 WGXUNOZVVMNKHU-UHFFFAOYSA-N 456.448 5.061 0 40 JKAB COc1ccc(/C=C(\Sc2ccc(Cl)cc2)c2nc(=O)c3c4c(sc3[nH]2)CCC4)cc1 21548611 RHCYKTIXSOJEAG-MOSHPQCFSA-N 467.015 6.426 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)c1 21578952 VMOLYHOBRCIAKQ-UHFFFAOYSA-N 475.570 5.564 0 40 JKAB O=C(CSc1ccc(C(F)(F)F)cn1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 21638566 FSDLPRMORUWPOK-UHFFFAOYSA-N 466.506 5.259 0 40 JKAB CCOc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)cc(Cl)c1OCc1ccccc1 22110940 AEBLUMSGTSIFJY-UHFFFAOYSA-N 497.020 5.991 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2ccc(C(C)C)cc2)cc1 22275720 QBDSYMPUZBVLPB-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccccc1 22428962 AHYSUCKPHOBTCJ-QFIPXVFZSA-N 476.520 5.168 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4nn5c(C)nnc5s4)cc3)o2)cc1Cl 22712125 MPTWZFFYDBGRPM-ZRDIBKRKSA-N 475.961 6.035 0 40 JKAB Cc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 22928702 BBDMMYPGFUHCEP-NDEPHWFRSA-N 480.660 5.233 0 40 JKAB O=c1[nH]c(CSCc2nc(-c3cccs3)no2)nc2scc(-c3ccc(F)cc3)c12 32778770 ZRARVXTXYRSKLS-UHFFFAOYSA-N 456.549 5.336 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)C[C@@H](NC(C)=O)c3ccccc3Cl)n2)cc1 32937527 HDNAJOKFBFUIST-HXUWFJFHSA-N 457.983 5.458 0 40 JKAB COc1ccc(-c2noc(CSc3ccc(-c4ccc(CC(C)C)cc4)nn3)n2)cc1OC 33022211 GAJZAXRXYCCCRG-UHFFFAOYSA-N 462.575 5.702 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccccc3Cl)C(O)=NC2=S)cc1 33680971 PADAURBVBMSPGW-RCCKNPSSSA-N 476.985 6.153 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 38772109 RULPSQRJDLGWIV-QHCPKHFHSA-N 452.576 5.209 0 40 JKAB CNC(=O)CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1ccc(OC(F)F)cc1 44088258 SECRPMXGEMXOJU-UHFFFAOYSA-N 458.317 5.286 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 44904232 AUAVMCMEBOTVSF-SBUREZEXSA-N 491.440 5.362 0 40 JKAB COc1c2c(c(OC)c3ccccc13)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(OC)OC 45071205 JWBAAZYICPLHLQ-HDICACEKSA-N 450.145 5.431 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4ccc5nsnc5c4)cc3)nc2c1 57313032 HXNAIQJFODHNAF-UHFFFAOYSA-N 487.610 5.427 0 40 JKAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(Cl)c5)oc4C)ccn3n2)cc1 64977444 QHIFOIHYLVUJFJ-UHFFFAOYSA-N 460.921 5.227 0 40 JKAB CC(C)c1ccc(C(=O)CSc2nccn2-c2ccc(C(=O)NCc3cccs3)cc2)cc1 67206585 VFMJZRABPKGGSZ-UHFFFAOYSA-N 475.639 5.962 0 40 JKAB O=C(COc1ccccc1Cl)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 96398748 GYOIJOBFHJTURY-KFDXKQPRSA-N 469.031 6.665 0 40 JKAB CCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OCC)n(Cc2ccccc2)n1 103298848 OBGNCVMAXMINSV-UHFFFAOYSA-N 456.542 6.151 0 40 JKAB Cc1ccc(-c2nc3sc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(N)c3cc2C)cc1 215735969 KKWHUDAWZARDOP-UHFFFAOYSA-N 457.477 6.313 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 222800146 KGPYQMDBRLMPCD-FQEVSTJZSA-N 490.258 6.175 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223116846 QRPJBGKHUMPNQN-DNQXCXABSA-N 452.023 6.609 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 223285507 AEASILKQBVWTMA-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 223407994 YIJMNQOCTONSER-SFHVURJKSA-N 465.421 5.323 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 223754837 KLLSNBHFQABCLW-IDISGSTGSA-N 495.038 5.967 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)ccc1Cl 223929601 KNVBLMCTRVQVFO-MRXNPFEDSA-N 497.850 5.810 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OCC)c(OCC)c1 223957139 IWVDTFLEVSEPPA-KRWDZBQOSA-N 495.447 5.277 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223976400 CFEJYBPNJNHHSP-AWEZNQCLSA-N 485.814 5.805 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 224190622 GWWZEIOQJFIUDF-AREMUKBSSA-N 463.021 5.357 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224229154 QZQJLKNTSSEEDP-HHHXNRCGSA-N 456.630 5.482 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1C 224261759 OUXHSOXZQFUFFI-LOSJGSFVSA-N 459.018 6.320 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224287072 PQRVHVVUZLXZRJ-RUZDIDTESA-N 476.592 5.068 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1cccnc1 224359084 JLBMCAZKUWGUET-IZLXSDGUSA-N 481.669 6.244 0 40 JKAB CCc1ccc(OCC(=O)Nc2nnc(SCc3ccccc3)s2)c(Br)c1 224422483 JZGHFUOTAZXEAT-UHFFFAOYSA-N 464.410 5.173 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 224483442 JBMXSJTYOXUQKY-XMMPIXPASA-N 475.460 6.019 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3cccc(Cl)c3)c2)cc1 224494311 HPWINWCCGDRLEK-UHFFFAOYSA-N 481.976 6.527 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 224797937 WSIVPLQDAFQEHB-DEOSSOPVSA-N 493.475 6.040 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 224895473 QIBZRTVZNQYUSJ-NDEPHWFRSA-N 489.059 5.972 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 224900182 LSTAIKAQZJTBMJ-QGZVFWFLSA-N 495.878 6.446 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224902006 LJXDANYAOOQZTO-SFHVURJKSA-N 477.432 5.547 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 224946677 YPEGFOROGASSTE-AWEZNQCLSA-N 473.853 5.682 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(Cl)c2)cc1 224966804 KKYYWKILQXXKBL-RPBOFIJWSA-N 491.016 5.720 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1 225144694 GQANTLDUGFLDCI-UHFFFAOYSA-N 495.626 5.030 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 225209643 LAQLPBWTLQVPJT-JOCHJYFZSA-N 460.977 5.114 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 225402048 HXGCTDQEOFDGSB-HHHXNRCGSA-N 477.048 5.829 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)C 225494503 ZTRXLDXBAXKXAF-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1 225525394 GCMFJQDTMVYXQB-KAYWLYCHSA-N 481.625 5.182 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(C)s1 225541482 GCTARFVFBQHOSU-GOTSBHOMSA-N 450.633 5.015 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225607384 SUWRSPVMQLOOFO-GOSISDBHSA-N 465.421 5.403 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225613390 IBSCASZLEZQVOX-XMMPIXPASA-N 485.411 5.067 0 40 JKAB C[C@@H](CC(C)(C)c1ccccc1)NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225660792 CXGYAZINRVYVIH-NRFANRHFSA-N 472.698 7.258 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)Cc2ccccc2)c1 225937407 IGEBAAHHJGGGBA-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(Cl)cc2C)c1 225941155 YGMKMFNXDIKHJP-UHFFFAOYSA-N 471.022 5.137 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)N1c2ccccc2Sc2ccc(Cl)cc21 226363716 BXCYZYDASDJJAZ-SDNWHVSQSA-N 464.373 8.096 0 40 JKAB Cc1cc(C)nc(NCCC(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)n1 257209308 BPWDBAUZIDPVHV-FQEVSTJZSA-N 472.515 5.058 0 40 JKAB COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCCn3cc(C)cn3)cc2)CC1 257232142 GJPAAAHLKGFGLY-UHFFFAOYSA-N 484.040 5.374 0 40 JKAB CC(C)Oc1ccccc1CN(CC(=O)O)C(=O)CCn1c(C2CCCCC2)nc2ccccc21 257232296 GKGOKMAJQJIDPH-UHFFFAOYSA-N 477.605 5.375 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(CCc3ccccc3)n2)c1 257239311 HOTBXFGIZOLJHV-UHFFFAOYSA-N 489.015 6.874 0 40 JKAB Cc1cc(OCc2nc(N3CCC[C@@H]3c3cccc(F)c3)ncc2C(=O)O)cc(C)c1Cl 257263385 LPQUBHFWBWPFKO-OAQYLSRUSA-N 455.917 5.505 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CC2)CO[C@@H](Cc2cccc(F)c2)C3)cc1NCc1ccncc1 257283507 OYQAYCBZLAKMJS-SANMLTNESA-N 473.592 5.395 0 40 JKAB O=C(c1cc(-c2ccccc2Cl)no1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257291037 QFIFQNAGTHLLIS-QGZVFWFLSA-N 465.912 5.733 0 40 JKAB CC(C(=O)N1CCOC[C@H](Cc2cncc3ccccc23)C1)(c1ccccc1)c1ccccc1 257344264 ZWIZTJMZBYHFQB-HSZRJFAPSA-N 450.582 5.259 0 40 JKAB Cc1cccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 408546829 GRLDVTMNCVKEQU-UHFFFAOYSA-N 481.083 5.026 0 40 JKAB Cc1ccc(COc2ccc(CNc3ccc(Br)c(Cl)c3)cc2Br)cc1 408554862 FYUOHSRSHBQWLN-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1NC(=O)c1ccc(Cl)cc1Cl 408557150 LKTQUIAFGMWIHV-UHFFFAOYSA-N 479.385 5.672 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(OC)c(Br)c2)n(CC)c1-c1ccc(C)cc1 408561768 LASZUOVSWYYICO-BZZOAKBMSA-N 473.436 6.010 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(F)ccc1C 408594128 GAJOTFBPZGKRIH-UHFFFAOYSA-N 450.539 5.209 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)O)n[nH]1 408631281 CZTKILMLKCRXKL-ODLFYWEKSA-N 488.352 6.265 0 40 JKAB O=C(COC(=O)C(c1ccccc1)c1ccccc1)Nc1ccc(Br)cc1Cl 408647702 UUAZOHVLEGGSDQ-UHFFFAOYSA-N 458.739 5.416 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 408661737 CERKFTXJHCPSFK-UHFFFAOYSA-N 466.921 5.341 0 40 JKAB O=C(COC(=O)CN(Cc1ccccc1)Cc1ccccc1)Nc1ccc(Cl)cc1Cl 408669788 ORPJFAQTWQNGEF-UHFFFAOYSA-N 457.357 5.178 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1C 408681313 RRRKCPRZLNRLQN-MRXNPFEDSA-N 493.412 5.817 0 40 JKAB O=C(Nc1cccc(Br)c1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1 408697627 ITIOCJDPRQRHIP-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB COc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1Cl 408705202 ZQNNGILFHUPWQY-XMMPIXPASA-N 487.408 6.029 0 40 JKAB CC(C)(C)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 408785253 VISLGRWVGPARRE-OGRZUZBBSA-N 482.674 5.678 0 40 JKAB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409079024 JSMNJCXSYOCWJK-NDENLUEZSA-N 475.372 5.806 0 40 JKAB O=C1Nc2ccccc2S/C1=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 409089573 OCQOPYDKGMTDAT-KSEXSDGBSA-N 451.378 7.082 0 40 JKAB Cc1c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1 409099347 LHVUPEBEHNXPPW-WSDLNYQXSA-N 482.989 5.639 0 40 JKAB CCc1ccc(NCc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)cc1 409118367 PIZVUJGSDDDJBE-UHFFFAOYSA-N 460.799 6.865 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 409127843 HUKBMFBMUXDCAY-UHFFFAOYSA-N 456.995 5.299 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Br)c1OCc1cccc2ccccc12 409167921 PAAWXAJNPXHIMJ-FYJGNVAPSA-N 495.373 5.493 0 40 JKAB CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c2ccccc21 409170503 WAJXHCIHSCVIJF-RGVLZGJSSA-N 498.402 5.660 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2cccc(Cl)c2)cc1 409174851 WFMDKFXWZSPYOE-UHFFFAOYSA-N 472.994 5.306 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 409177791 HFMZHYWPEIATGG-RUZDIDTESA-N 470.352 6.188 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccccc1F 409240017 JBEWMKMFBZLYFQ-WSDLNYQXSA-N 480.923 5.468 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3cc(C)ccc3C(C)C)[C@@](O)(C(F)(F)F)[C@H]2C1 409359558 WTMMOJIKIGSYAS-VUMVONDWSA-N 468.560 5.799 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccccc2C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367201 KBLJROMHPVIRBX-UHFFFAOYSA-N 450.604 5.058 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1 409411665 YSDRGTMITNSTAY-UHFFFAOYSA-N 480.655 5.714 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cccc5[nH]ncc35)C4)c2C)cc1 585294057 JQCZSPKBQURULI-ZEQRLZLVSA-N 465.597 6.173 0 40 JKAB CN(CCCC(=O)N1CCCC[C@@H]1c1nc(=N)[nH]cc1-c1cccc(C(F)(F)F)c1)c1ccccc1 2037834707 FRAHCAFVYRRDOF-HSZRJFAPSA-N 497.565 5.545 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3ccc(OC(C)C)cc3)CCCC[C@H]12 2037980801 JBXZHUYOQHWRAY-VSGBNLITSA-N 480.649 5.158 0 40 JKAB O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN=C1Cc1cccc2ccccc12 2087181309 OTBDZPZKOFKJEH-UHFFFAOYSA-N 453.778 5.446 0 40 JKAB COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 648311 OKRJGWKKNLBLKA-UHFFFAOYSA-N 477.611 5.065 0 40 JKAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)c(Cl)c4)c3N2)c1 676205 NFLWILLYCCBFFH-ROUUACIJSA-N 468.838 5.597 0 40 JKAB O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1 678383 ZXCLCKAQSIZRPV-UHFFFAOYSA-N 482.359 5.149 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(OC)c2)c1C 871321 SDYPLPDMFAFZEU-UHFFFAOYSA-N 458.923 5.010 0 40 JKAB C[C@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)c1ccccc1 1013687 WCMMENDFQYDMFD-NSHDSACASA-N 450.873 5.621 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F 1336056 PWHLNIPENMMUPI-AREMUKBSSA-N 480.605 5.662 0 40 JKAB Cc1ccccc1NC(=O)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1 1370854 HDJBFTBOECFORP-UHFFFAOYSA-N 464.982 5.069 0 40 JKAB CC(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2c3c(sc2n1)CCCC3 1377466 YTWRROCAQVBALB-UHFFFAOYSA-N 455.605 5.196 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccc(F)cc1)Nc1ccc(Cl)cc1 1421152 DNCWAGMEUMTTNJ-OAQYLSRUSA-N 467.953 5.010 0 40 JKAB CC(C)N(CCN1C(=O)CS[C@@H]1c1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(C)C 1553996 XWLLOXGQVBTCRV-HSZRJFAPSA-N 466.569 6.191 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1cc(Br)ccc1Cl 2056912 MBOBBFVWOWRRED-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB COc1ccc(-c2coc3cc(OCC(=O)c4c(C)n(C)c5ccccc45)ccc3c2=O)cc1 2108597 GDDMCIFNBANDEV-UHFFFAOYSA-N 453.494 5.530 0 40 JKAB biogenic Cc1ccccc1OCCOc1c(Cl)cc(/C=C2\N=C(c3ccccc3)OC2=O)cc1Cl 2180124 MHWZDOXUTPDVGU-QNGOZBTKSA-N 468.336 6.104 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 2278907 QIKWLYDINZEUBF-UHFFFAOYSA-N 477.273 6.073 0 40 JKAB CCCc1nc2sc3c(SCC(=O)c4ccccc4)ncnc3c2c2c1COC(C)(C)C2 2293992 MZIFKUMKKXURIK-UHFFFAOYSA-N 463.628 6.018 0 40 JKAB CCCCc1ccc(-n2c(N)c(C(=O)N[C@H](C)c3ccccc3)c3nc4ccccc4nc32)cc1 2354560 NSWOACZYDGBZOO-LJQANCHMSA-N 463.585 5.990 0 40 JKAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2C)c1 2400192 RIBZIUKETOSTBX-UHFFFAOYSA-N 483.391 5.554 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(N4CCC(Cc5ccccc5)CC4)c23)CO1 2401861 QFPNZASNLJZMBE-VWLOTQADSA-N 453.677 6.114 0 40 JKAB COc1cc2c(cc1OC)-c1cc(NCC[C@H](c3ccc(C)cc3)c3ccco3)nc(=O)n1CC2 2434051 LFSRJJNPUAHILQ-OAQYLSRUSA-N 471.557 5.019 0 40 JKAB biogenic COc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(C)cc2)c(OC)c1 2448885 PGQWVCIYLSYOJQ-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 2625009 LGSUXTZCFILVSF-MHZLTWQESA-N 484.983 6.419 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)nc3ccccc3c2=O)cc1 2632387 DMYQZRABLBQIFQ-GOSISDBHSA-N 498.633 5.937 0 40 JKAB COc1ccc(-c2nnc(SCCOc3ccccc3C)n2-c2cccc(C(F)(F)F)c2)cc1 2639230 SAZUMXCMIANZDK-UHFFFAOYSA-N 485.531 6.441 0 40 JKAB O=c1[nH]c(CSc2ncnc3sc(-c4ccccc4)cc23)nc2scc(-c3ccccc3)c12 2639294 DYLLKXBKFAEIIM-UHFFFAOYSA-N 484.631 6.616 0 40 JKAB Brc1ccc(-n2cc(-c3ccccc3)c3c(NCCc4ccccc4)ncnc32)cc1 2714583 WCUQATYGNUIGFC-UHFFFAOYSA-N 469.386 6.505 0 40 JKAB Clc1cccc(-n2nc(-c3cccc(Br)c3)cc2-c2cccc(Br)c2)c1 2733261 BCXDPVCNKSCKLI-UHFFFAOYSA-N 488.610 7.385 0 40 JKAB COc1ccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccccc2Cl)cc1Cl 2955518 GUXSOKJUPQRUDO-COOPMVRXSA-N 484.339 5.429 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 3220466 VCRRLLAUEFOYSP-HHHXNRCGSA-N 490.386 7.126 0 40 JKAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccc(SC(F)F)cc1 3275223 MBGDSFGRSQSFKW-UHFFFAOYSA-N 454.454 5.605 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@H](C)C2 3321308 NBFKFCJTDPYZRO-IBGZPJMESA-N 458.602 6.402 0 40 JKAB CCCCCCn1nc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2c1=O 3432105 HPHPTWHFUMMYSM-UHFFFAOYSA-N 451.876 5.901 0 40 JKAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@@H](c3cccc(Br)c3)N2C1=O 3636823 FVJOBZVZFHZUNR-AZUAARDMSA-N 485.403 5.231 0 40 JKAB O=C1CS[C@@H](c2nn(-c3ccccc3)cc2-c2cc3ccccc3oc2=O)N1Cc1ccco1 4167173 OKTOSNVIDFFNSR-VWLOTQADSA-N 469.522 5.013 0 40 JKAB aggregator Cc1ccc(-c2nc3cc(NC(=O)COc4ccc(Br)cc4)ccc3o2)c(C)c1 4195758 XHSVSWDOFBNGNU-UHFFFAOYSA-N 451.320 5.892 0 40 JKAB Cc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCCC2)c(C)c1 6195402 DWERLQGOFDHOAU-UHFFFAOYSA-N 463.603 5.405 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCC(Cc4ccccc4)CC3)cc2c1 6300647 IVRLOVUPJNKJIO-NDEPHWFRSA-N 496.659 5.291 0 40 JKAB CCCc1nc2ccc(NC(=O)CC)cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1 6501595 UUURKSVNCBRHLS-UHFFFAOYSA-N 459.977 6.066 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CC[C@H](C(C)(C)C)C3)cc1 8387324 YKVBNSJSEMKVBT-HNNXBMFYSA-N 472.607 5.353 0 40 JKAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCCSc1ccc(Cl)cc1 8407503 JCKRPNUDQLXQNG-HAHDFKILSA-N 495.025 5.290 0 40 JKAB Cc1nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2c(C)c1CC(=O)c1ccccc1 8442559 KFRKLULOTRLNHM-UHFFFAOYSA-N 479.399 5.914 0 40 JKAB CCOc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3-c3ccccc3)n2)cc1 8612752 KTPDJVIDQISTHK-UHFFFAOYSA-N 455.543 5.675 0 40 JKAB CSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3cccc(C)c3)oc3ccccc23)n1 8614294 MKAPJVBFDDGCPC-UHFFFAOYSA-N 452.923 5.411 0 40 JKAB CCCCC/C=C/C/C=C/C=C/C=C/[C@@H](Sc1ccc(C(=O)O)cc1)[C@@H](O)CCCC(=O)O 8625283 PKJINWOACFYDQN-DYXAOADDSA-N 472.647 6.657 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3ccc(C)cc3)c(C(=O)Nc3ccc(Cl)cc3C)sc2n1 8717850 WSFOAPKBDRHXET-UHFFFAOYSA-N 495.004 5.483 0 40 JKAB C[C@@H](Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)C(=O)Nc1ccc2c(c1)OCO2 8747999 ZOZKYRYBDMOVAZ-SECBINFHSA-N 486.427 5.818 0 40 JKAB Oc1ccc(Nc2ccc3ccccc3c2Cc2c(Nc3ccc(O)cc3)ccc3ccccc23)cc1 8763942 UNWUDNBTRXKVPM-UHFFFAOYSA-N 482.583 8.482 0 40 JKAB Clc1ccc(Cn2c(-c3cccnc3Cl)nc3cc(Cl)c(Cl)cc32)c(Cl)c1 8782205 HFMBSJPNVGBJJP-UHFFFAOYSA-N 457.575 7.414 0 40 JKAB CCCC(=O)O[C@H]1C=C2C(Cl)=C[C@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 8788855 WMNKNTNQPACBNC-LIHONZMJSA-N 477.041 5.895 0 40 JKAB biogenic COC(=O)C1=C(CSc2cc(Cl)ccc2Cl)NC(=O)N[C@H]1c1ccc(C)cc1C 8816409 NYSDXGOCQHWONG-IBGZPJMESA-N 451.375 5.184 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc3noc(-c4ccccc4)c3c2)cc1 8834430 RDPKHWZYLWAYNE-BHBYDHKZSA-N 457.533 7.046 0 40 JKAB COc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1C 8852614 BGHBESRWVUYURU-UHFFFAOYSA-N 461.996 5.026 0 40 JKAB CC1(c2ccccc2)COC2(OC1)C(=O)N(CN1CCC(Cc3ccccc3)CC1)c1ccccc12 8854856 UINLEOGAZCGKBK-UHFFFAOYSA-N 482.624 5.103 0 40 JKAB CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccccc4OC)C3)nc3ccccc32)cc1 8871372 BKGSEMALBLXWAR-NRFANRHFSA-N 455.558 5.207 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccccc4C)nn3)s2)cc1 8875760 FLWLVKISKPNOKN-UHFFFAOYSA-N 462.600 5.623 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 8899223 WWHPDVHTFRESON-UHFFFAOYSA-N 489.786 7.560 0 40 JKAB CN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cccc(Cl)c4Cl)o3)cc2Cl)CC1 8902277 CQXBPICXSZCQGX-JXMROGBWSA-N 490.818 6.311 0 40 JKAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccc(Br)cc32)cc1 8927685 PHHDTYCQMGKNHJ-AREMUKBSSA-N 494.385 5.082 0 40 JKAB CC1(C)Cc2c(sc3nc(SCC(=O)Nc4cccc5ccccc45)nc(N)c23)CO1 9076203 XZBCDQLIEOSLET-UHFFFAOYSA-N 450.589 5.009 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccco3)=NN2C(=O)CCCC(=O)O)cc1 9129694 PBYBKILGUBKWGJ-DEOSSOPVSA-N 482.540 5.373 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238343 WLILKLAEGPGBJF-UXHICEINSA-N 465.941 5.135 0 40 JKAB Clc1ccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2ccc(Cl)cc2)cc1 9308386 DXKHBAYJXRXIEE-UHFFFAOYSA-N 491.241 7.296 0 40 JKAB O=C(Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1)c1cccc(Br)c1 9366715 CAWOAMHCBZEJHW-UHFFFAOYSA-N 474.327 5.864 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3ccc(Cl)cc3)[C@H](c3cccc(OC)c3OC)C2)cc1 9443981 JQNYGWBWVKWXFR-QHCPKHFHSA-N 497.016 5.836 0 40 JKAB CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccncc3)cs2)cc1 9489696 XPNXQAYLLUTGQZ-UHFFFAOYSA-N 492.626 5.057 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1 9492030 JVHWNFHHYRTBHY-UHFFFAOYSA-N 499.011 5.029 0 40 JKAB Cc1cc(N[C@H](c2nnc(-c3cccc(F)c3)o2)c2ccc(F)cc2Cl)ccc1Br 9561400 SRGZZNWIPBQOLR-FQEVSTJZSA-N 490.735 6.941 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1 9587423 MPKOQRDLFFOSRP-ZHACJKMWSA-N 473.291 5.433 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2cccc(Cl)c2)c1 9632149 RDGXVUYBJSHFLM-UHFFFAOYSA-N 492.004 5.034 0 40 JKAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9712318 MSWABLIWWLVIIN-MRXNPFEDSA-N 455.634 5.083 0 40 JKAB CCN(CC)C(=O)[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccccc1 9799446 SAUGXNDVXMRRHW-JOCHJYFZSA-N 478.021 5.685 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C)c(Cl)c3)c3ccc(C)cc3c2=O)cc1 9855790 XYFWRLKSMKBNPA-UHFFFAOYSA-N 472.972 5.704 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccc(C)cc4o3)c2)cc1 9892115 LEOQESCNBNOWDR-QGZVFWFLSA-N 459.571 6.107 0 40 JKAB COc1ccc([C@@H](NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)C(C)C)cc1 10615437 MHYLBPDGGJYVBD-QHCPKHFHSA-N 493.654 5.276 0 40 JKAB CCc1ccc2c(c1)[C@]1(Oc3c(OC)cccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN31)C(=O)N2 12130238 SZMKYPJAJBTYGN-NVQXNPDNSA-N 459.933 5.260 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)Nc4cccc(Cl)c4C)sc3n2)cc1 12249960 QSIHWKBNVUIWEE-UHFFFAOYSA-N 498.051 8.043 0 40 JKAB CCSc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(C)cc4)n12)CCCC3 12321053 OOWCOIMEKNRZCI-UHFFFAOYSA-N 469.661 5.369 0 40 JKAB CCc1cccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)c1 12521202 CFLFQIBJXWLVHG-UHFFFAOYSA-N 463.386 5.538 0 40 JKAB O=P(OC12CC3CC(CC(C3)C1)C2)(OC12CC3CC(CC(C3)C1)C2)[C@@H](O)C(Cl)(Cl)Cl 12560805 JSTUQPKQCKQARN-CZELWGRQSA-N 497.827 6.839 0 40 JKAB CCC[C@H](CNC(=O)CSc1nnc(C)n1C1CCCCC1)c1ccc(Cl)cc1Cl 12569417 CYLIJSHYLCKVNS-MRXNPFEDSA-N 469.482 6.191 0 40 JKAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2c(C)cccc2C)cc1 12712664 GPFJHWBDTOZVJV-GDLZYMKVSA-N 497.643 5.293 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Cl)cc3Cl)CC2)c2ccccc12 12739384 QAUCDZXHGSWOCA-MRXNPFEDSA-N 485.411 5.885 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CN[C@@H](c3ccccc3)c3cccs3)cc2)cc1 12795639 UIEGEGHYSXDXRP-SANMLTNESA-N 471.582 5.327 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CCCNC(=O)c2ccco2)c1 12803010 JQVMGOYDQAWXRR-UHFFFAOYSA-N 462.424 5.248 0 40 JKAB C[C@@H](SCc1csc(-c2ccccc2)n1)C(=O)Nc1ccc(Br)cc1F 12902644 WNDDWNWUXXTJNO-GFCCVEGCSA-N 451.386 5.972 0 40 JKAB COc1cccc([C@H](CNC(=O)c2sc3nc(-c4ccco4)nc(C)c3c2C)N2CCCC2)c1 12922603 OCYIZMBFPFYXNG-FQEVSTJZSA-N 476.602 5.144 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2Cn2nc(-c3cc(Cl)ccc3OC)[nH]c2=S)c1 12990369 DYXNEYWFIOEVGN-GOSISDBHSA-N 460.987 5.081 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc(C)ccc2OC)cc1OC 13026375 IOUKQFVETNXGJU-SANMLTNESA-N 492.572 5.061 0 40 JKAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)c1ccc(Br)cc1 13114520 RAKOFTLIUKJAJZ-AWEZNQCLSA-N 469.364 5.107 0 40 JKAB Clc1cc(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc2c1OCCO2 13117748 YOLIALDNSBYKOZ-UHFFFAOYSA-N 450.951 5.105 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1C 13121625 XCESZZVIRCFKKO-UHFFFAOYSA-N 463.386 5.769 0 40 JKAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1oc2ccc(OC)cc2c1C 13129773 DHNHYRWEGXUHMG-UHFFFAOYSA-N 493.537 5.451 0 40 JKAB Cc1cccc(-c2nnc(SCc3ccc(Br)cc3F)n2Cc2ccco2)c1 13134199 NTXOSZJCADSLSQ-UHFFFAOYSA-N 458.356 6.089 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498164 OSJBFEYLZJXGNZ-SANMLTNESA-N 493.604 5.221 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499017 CYQNEGBSFZNCRN-DEOSSOPVSA-N 464.658 5.418 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500984 KVHJCBFFQDNHJU-AREMUKBSSA-N 496.615 5.050 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2C)cc1 13502179 DAGVKGXMSAKDBK-HHHXNRCGSA-N 484.600 5.185 0 40 JKAB O=C(c1ccc(Br)cc1)[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN12 13616356 WVBGAIOARMSIFR-OFNKIYASSA-N 467.750 5.855 0 40 JKAB CCc1c(C)sc2ncn3nc(CC45C[C@@H]6C[C@H](C4)CC(c4c(C)noc4C)(C6)C5)nc3c12 13640830 PXDKUTPUJPBJSC-LJQDGHHOSA-N 461.635 5.895 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(C)c1 13677840 WKCYJQXXHCKHQP-QGZVFWFLSA-N 469.434 5.099 0 40 JKAB COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCc1cccc2ccccc12 13939863 MXOJSRBNWBWVSN-UHFFFAOYSA-N 498.579 5.574 0 40 JKAB COc1cccc(NC(=O)c2sc(CC(=O)Nc3ccc(C)cc3)nc2-c2ccccc2)c1 14241478 WRCUSSAEFIAASM-UHFFFAOYSA-N 457.555 5.561 0 40 JKAB Cc1ccc2[nH]c(S[C@H](C)C(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)nc2c1 14357298 KKQBROCRFWXNDI-LLVKDONJSA-N 463.415 6.421 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)c1C 14405332 UFCAFZKRBXHXIN-OVCLIPMQSA-N 450.970 5.858 0 40 JKAB CCC[C@@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(C)cc(C)cc1C 14414930 PYOGBWTVZPMQLZ-GOSISDBHSA-N 485.477 5.414 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)c3ncc(Cl)c(Cl)c3Cl)ccc21 15088861 GORSQHJKHAZNOU-LBPRGKRZSA-N 490.774 6.354 0 40 JKAB COc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1OC 16227406 RCQRXEXLHJXCMX-UHFFFAOYSA-N 490.825 6.031 0 40 JKAB COc1ccc(OC)c(Nc2nnc(SCC(=O)Nc3cccc4ccccc34)s2)c1 16740034 URRHRVCVPKWKMY-UHFFFAOYSA-N 452.561 5.183 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)c1 16960437 YHOODPYEZXJJFE-UHFFFAOYSA-N 473.533 5.294 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c([nH]c4ccccc43)c2=O)c1 17010984 LKGNJKWNGCITMJ-UHFFFAOYSA-N 489.000 5.868 0 40 JKAB O=C(CSc1nccn2nc(-c3ccccc3)cc12)Nc1ccc(Oc2ccccc2)cc1 17191787 ZSBAMDDYGZDXIN-UHFFFAOYSA-N 452.539 5.919 0 40 JKAB CC(C)CCC[C@H](C)NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 18951618 DMTZVGFXYUSEJB-IBGZPJMESA-N 480.634 5.145 0 40 JKAB CCCC[C@H](CC)CNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19823782 KWYRADUOTCNGHO-DEOSSOPVSA-N 463.666 5.033 0 40 JKAB COc1ccccc1N1C(=O)CS[C@H]1c1ccc([C@@H]2SCC(=O)N2c2ccccc2OC)cc1 19927411 YXUSTSCUJJEKDZ-UIOOFZCWSA-N 492.622 5.261 0 40 JKAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 20048765 YUYPNPOHAPOXGG-GDLZYMKVSA-N 496.632 5.890 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 20106331 CWCDIKRLFQBTIC-RUZDIDTESA-N 490.581 5.445 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20110386 RTARZARZOMDXSB-VWLOTQADSA-N 450.604 5.075 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)ccc3o2)cc1 20411270 LHPVMEWFDFGDJX-DTQAZKPQSA-N 482.967 8.184 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1Cl 20411883 KRCXOTUSRXDKEB-UHFFFAOYSA-N 498.413 5.304 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1cccc(Cl)c1 21576857 DUBGMXKZZCOUBE-UHFFFAOYSA-N 459.933 5.301 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)N1CCN(C/C=C/c3ccccc3)CC1)oc1ccccc12 22039278 YPFFGCVSAZEFHK-MAIVGLDJSA-N 469.585 5.253 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)(C)C 22256653 UIUOGBQOOCBJAF-UHFFFAOYSA-N 470.378 5.041 0 40 JKAB C=COCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 22581119 KVFPQYPJYZBMDS-UHFFFAOYSA-N 463.569 5.476 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)cc1 22705293 HUSMSEILQDKJRA-OAHLLOKOSA-N 469.368 7.333 0 40 JKAB COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)NCCc3c[nH]c4ccc(C)cc34)c2n1 22711595 VLTVJWNQFQHRJM-UHFFFAOYSA-N 475.499 5.105 0 40 JKAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 24083642 IISXNYBJHONGOJ-UHFFFAOYSA-N 466.463 5.261 0 40 JKAB Cc1sc2nc(SCC(=O)N3c4ccccc4CC[C@H]3C)[nH]c(=O)c2c1-c1ccccc1 24747087 NFCMSZFTOGCXTQ-OAHLLOKOSA-N 461.612 5.420 0 40 JKAB CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1c1nc2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2n1 27024376 BRRKSNNYCBNYQL-NZOPANQLSA-N 492.815 5.671 0 40 JKAB Cc1ccc(COc2nc3nnc(SCc4ccc(C)cc4)n3nc2Cc2ccc(C)cc2)cc1 27300406 BRKAJYNXUXHFEO-UHFFFAOYSA-N 481.625 5.907 0 40 JKAB FC(F)(F)c1ccc(-c2noc(CSc3ccc(-c4ccc(Br)cc4)nn3)n2)cc1 33022042 UIVJCBZKSQUBNB-UHFFFAOYSA-N 493.308 6.267 0 40 JKAB COc1cccc(-n2c(SCc3ccc(C)cc3)nc3cc(C(=O)N4CCCC4)ccc3c2=O)c1 33078066 WWZJTFOCAHCKMJ-UHFFFAOYSA-N 485.609 5.231 0 40 JKAB Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2ccc(C)cc2C)cc1 35167735 QVJOIYCHKXGOFJ-UHFFFAOYSA-N 486.641 6.119 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 35271976 QXFOYLTWPFBHBH-UHFFFAOYSA-N 488.396 5.446 0 40 JKAB Clc1ccc(-c2nc3c(-c4ccc(Cl)cc4)cnn3c3c2CCCCCCCCCC3)cc1 35324009 GZNBOABNPMHSEG-UHFFFAOYSA-N 478.467 8.590 0 40 JKAB Cc1c(-c2ccccc2)nc2c(c1N)c(-c1ccccc1)c(-c1ccccc1)n2Cc1ccccc1 35883760 FAFMOUWJKHEXQN-UHFFFAOYSA-N 465.600 7.976 0 40 JKAB C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N1CCC(c2nc3cc(Cl)ccc3o2)CC1 36398295 WXGBGTZXJQUTMK-LBPRGKRZSA-N 452.769 5.995 0 40 JKAB CCOc1ccc(-n2cc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)c3ccccc3c2=O)cc1 38487253 KCFUWCSCPHYNAF-UHFFFAOYSA-N 499.523 5.132 0 40 JKAB COc1cccc(-c2nc(C(=O)Nc3cccc(Cl)c3-n3ccnc3C)cs2)c1OC 40146378 GTKSEQQJONLNST-UHFFFAOYSA-N 454.939 5.227 0 40 JKAB Cc1ccccc1-c1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cnn(C(C)C)c2n1 45747091 QLOPQICHIOKKGN-UHFFFAOYSA-N 480.572 5.038 0 40 JKAB O=c1c2sccc2n2c(SCc3c(F)cccc3Cl)nnc2n1Cc1cccs1 45924494 BGSFVXFGDGKHSA-UHFFFAOYSA-N 462.984 5.300 0 40 JKAB CC(C)[C@H](c1nnnn1C(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 57292045 LWCWWJZAVZNASJ-SSEXGKCCSA-N 487.651 6.710 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cccc2nc(C)ccc12 57313990 JUDMAZWXQFXDBB-VQHVLOKHSA-N 476.168 5.729 0 40 JKAB Cc1cccc(N(C)C(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1 57486962 KRQQVBJQPRUPMR-UHFFFAOYSA-N 456.424 5.075 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(C)cc3Cl)nc3ccsc3c2=O)c1 57487424 SVLYPVHGVDVSTJ-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB Cc1ccccc1NC(=S)NC[C@]1(C)C[C@@H](NC(=S)Nc2ccccc2C)CC(C)(C)C1 59461420 ZOZPNNFMJYPOLN-RXFWQSSRSA-N 468.736 6.161 0 40 JKAB O=C(CN1CCN(C(=O)c2ccccc2SCc2cccs2)CC1)Nc1ccccc1Cl 62734778 XUSZYAGDBCVVRW-UHFFFAOYSA-N 486.062 5.090 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1scc(-c2ccc(F)cc2)c1-n1cccc1 64872334 JTNGZFRMMIAIHN-UHFFFAOYSA-N 454.526 7.390 0 40 JKAB CCc1ccc(-n2nc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c3ccccc3c2=O)cc1 64950108 CVNVWYCSYWMCSN-UHFFFAOYSA-N 462.431 5.684 0 40 JKAB Cc1ccc(F)cc1NC(=O)Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1 67207763 LHQQEAAOHHQYHM-UHFFFAOYSA-N 473.277 5.193 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)c(C)c1 67217808 OFBIGXIHCVORDU-UHFFFAOYSA-N 489.981 5.288 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)c(C)c3)nc3cc(C)[nH]c3c2=O)cc1 67237250 YRRNSCILPWHZQZ-UHFFFAOYSA-N 497.418 5.132 0 40 JKAB Clc1cccc(-c2nnn3c2nc(NCc2cccc(Br)c2)c2ccccc23)c1 67261485 MKTYHPYARSVEEQ-UHFFFAOYSA-N 464.754 5.973 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3c(C)cccc3Cl)nc3ccsc3c2=O)cc1C 67690011 CIDAXHCEXXFGGR-UHFFFAOYSA-N 484.046 5.816 0 40 JKAB COc1ccc(C2=N/C(=C/c3ccccc3OC(=O)c3ccc(Br)cc3)C(=O)O2)cc1 83260749 ZEWGTRQLFOQOBT-XSFVSMFZSA-N 478.298 5.021 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1cccc2nccnc12 95946423 FNBBAZCLNGVNSC-DEOSSOPVSA-N 493.954 5.489 0 40 JKAB COC(=O)C[C@H](c1ccc(SC)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96114371 CJLAJKFBCNUJNU-HXUWFJFHSA-N 462.523 5.288 0 40 JKAB biogenic Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 100112412 OWOKQWCWRGTRSA-OKILXGFUSA-N 472.657 5.271 0 40 JKAB CC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12 100926666 TWUMTBKBPBAAGO-BAVAKQCBSA-N 475.588 6.019 0 40 JKAB Brc1cc(Br)c(N/N=C2/C=Nc3ccccc32)c(Br)c1 101055497 OLJSTNRGKFYVIF-UYRXBGFRSA-N 457.951 5.506 0 40 JKAB COc1cc([C@H]2CC3=Nc4ncnn4[C@@H](c4ccccc4Cl)C3=C(O)C2)cc(OC)c1OC 102678611 CVJGGAXOYBJTHP-XMHCIUCPSA-N 466.925 5.023 0 40 JKAB COc1ccc([C@H]2CC3=Nc4onc(C)c4[C@@H](c4cc(OC)c(O)c(OC)c4)C3=C(O)C2)cc1 102717849 GAINQKYISRASRJ-NPMXOYFQSA-N 462.502 5.322 0 40 JKAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@H](c1ccc(Cl)cc1)N2 102756278 PDANSFPEHRKEIY-UWHLTILDSA-N 494.382 5.187 0 40 JKAB CCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(Cc2ccccc2)n1 103298766 BFWCVJRNAIOAQV-UHFFFAOYSA-N 458.514 5.380 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccncc1 214364903 TUKGCQYSAKRABB-LPYMAVHISA-N 450.491 5.045 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 222692495 QKKQUUOYFMUAMQ-NRFANRHFSA-N 465.421 5.321 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 222793866 KXOSKOGPJFTODA-QFIPXVFZSA-N 464.631 5.247 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 222924123 DFIMUFNUTYGGJK-KRWDZBQOSA-N 473.375 5.409 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 223040970 TUKAUYGQARAIOT-DNQXCXABSA-N 469.054 5.460 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 223251252 ZHTIHXWMLVZFCJ-VQTJNVASSA-N 495.461 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 223301438 XBTPYGOEMNRXFF-RBJSKKJNSA-N 456.630 5.401 0 40 JKAB CN(c1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 223601113 XYVFOHFTZVKHNQ-UHFFFAOYSA-N 495.000 5.127 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1ccco1 223888694 HSFRVHXBNCEXPO-FTJBHMTQSA-N 471.630 5.384 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1COc1ccc(C(C)(C)C)cc1 224523253 KCVBIGBVPMPGFH-UHFFFAOYSA-N 463.574 6.231 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(C)o3)cc2)cc1 224726241 AYGHQVJEBIKSMD-RPBOFIJWSA-N 457.555 5.961 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 224911156 SCDRUKXJGNKILZ-KRWDZBQOSA-N 479.448 5.613 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 224928984 XKXZQWBBYNVNLZ-RUZDIDTESA-N 466.984 5.186 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c2ccccc2O1 225327342 HIQXEHAQSVXYJX-RUZDIDTESA-N 492.641 5.465 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 225423502 FJGLFVGPFFAKPS-NDEPHWFRSA-N 491.075 6.056 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1Cc1ccco1 225524799 FYEVLUBVQXKMDW-SXOMAYOGSA-N 499.640 5.143 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 225606648 YDEINNBISJOBLW-WMZHIEFXSA-N 461.071 5.685 0 40 JKAB C[C@H](CC(C)(C)c1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225750234 UAEPLRYLSDJNJB-LJQANCHMSA-N 480.655 5.146 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1 248338809 RWNHLTKFBKYDOJ-CELHUSQDSA-N 488.709 5.177 0 40 JKAB endogenous,in-man CN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cc(-c2cccc(F)c2)no1 257331419 XSTYWLUNRRDDCM-RJOFQKBRSA-N 459.565 5.179 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3O)nnc2-c2ccccc2O)c(C)c1 408542845 LDXLNHVMUHYDAZ-UHFFFAOYSA-N 480.977 5.347 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccccc1Cl 408557057 LWRMPIPYKHBNEC-DEOSSOPVSA-N 474.409 6.750 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCc1ccccc1Cl 408558698 SEOCPTFUMZSRIS-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB Fc1ccc(COc2ccc(Cl)cc2CNc2ccc(Br)c(Cl)c2)cc1 408558909 WORILTPUKWYMPL-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2cccc(Cl)c2)nc1-c1ccc(Cl)cc1 408697960 KIYMDZYRFAYNES-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1c1ccccc1 408816007 KCROMUGZCOSYEB-PKAZHMFMSA-N 460.558 7.084 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCCC1=CCCCC1 409008825 LDZRVMPEPRCNJM-UHFFFAOYSA-N 481.445 5.191 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409084694 VZJPHJKPUYCSFZ-ZBVBGGFBSA-N 463.533 5.127 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)cc1Cl 409086509 DZRUOSDIIGRFST-UHFFFAOYSA-N 487.387 6.419 0 40 JKAB CCCc1sc2nc(SCc3ccccc3F)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409111826 CZQZJNLTJWMITF-UHFFFAOYSA-N 459.011 6.793 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 409116168 LXPYHAUQBZKMIW-UHFFFAOYSA-N 494.418 8.376 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409121587 WVWHHQTZJKZNMW-PWXYAVEVSA-N 462.515 7.254 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(CC)cc1)S(=O)(=O)c1ccc(Cl)cc1 409129581 GTGLGYACFPPXAB-UHFFFAOYSA-N 472.994 5.135 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)NCc4cccs4)c4ccccc34)C2=O)cc1 409134172 NAQSADTXJHZCSO-QRVIBDJDSA-N 487.606 5.569 0 40 JKAB CCCCNC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 409137809 YCBSYETZSXYIGW-UHFFFAOYSA-N 471.022 5.574 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O 409168999 OPFAQBXAQFJJFS-HZHRSRAPSA-N 458.539 5.249 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409180273 QNBFLOIVRGDTOX-YMGWWJNLSA-N 482.693 6.955 0 40 JKAB COCCN1C(=O)S/C(=C\c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)C1=O 409209710 HJVHOSDNNFXQFW-JAIQZWGSSA-N 461.370 5.679 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 409235494 BRENEQAOBNLLPK-WOJGMQOQSA-N 466.784 6.128 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O)c1ccccc1 409364891 NUYZDKJTNDGAIT-MYYYXRDXSA-N 452.535 5.609 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccccc4)c3)C2=O)c1 409365506 ZXYBVTQTPMBATF-HZHRSRAPSA-N 458.539 5.771 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1O 409411500 HWFVCWLOGSPQKI-UHFFFAOYSA-N 456.877 5.074 0 40 JKAB CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 409412107 RHYAFZSIRIRQEI-UHFFFAOYSA-N 467.399 5.768 0 40 JKAB CC(C)CCN(C(=O)OC(C)(C)C)C12CCC(CO)(CC1)C[C@@H]2c1ccc(C(F)(F)F)cc1 575362687 BQGJPIQIOZJLPF-BURHJUHKSA-N 469.588 6.767 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(-c2nc3cccnc3s2)cc1 585151793 KXZNSPGWJUXHCC-UHFFFAOYSA-N 490.404 5.320 0 40 JKAB O=C(Nc1nc([C@H]2CCCN2C(=O)c2cc3ccccc3nc2O)cs1)c1ccc(Cl)cc1 585267795 RJYXAZWTEOMNDW-HXUWFJFHSA-N 478.961 5.280 0 40 JKAB Cc1cc(OC[C@@]2(O)CCCN(Cc3ccc(OCCCn4cccn4)cc3)C2)cc(C)c1Cl 585272355 HZHKENOCUAPGQA-HHHXNRCGSA-N 484.040 5.028 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2Cl)CO[C@H]1c1ccc(OCC(=O)NC2CCCCCC2)cc1 585292282 GONVJLBOHFYBRL-ONALNCHISA-N 484.080 7.075 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4O)cc3N2)cc1 675324 OIHUSPAGABNXOB-KBXCAEBGSA-N 466.847 5.163 0 40 JKAB COc1ccc(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)c4ccc(F)cc4)cc3)cc2)cc1 836920 YUHDURZYIUFTMM-UHFFFAOYSA-N 482.554 5.167 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)Nc1ccccc1 863308 RHISAMVNBSEAFA-UHFFFAOYSA-N 465.376 5.428 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccccc2)c(C)c1 887060 KMLMZAPUQLEQIV-UHFFFAOYSA-N 471.630 5.844 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2-c2ccc(C)cc2)cc1 925379 CPCNZRWDFLIDPS-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB O=C(c1cc(Oc2ccc(-c3cnc4ccccc4n3)cc2)nc2ccccc12)N1CCCCC1 991190 NVPQQXQIOUTXGN-UHFFFAOYSA-N 460.537 6.263 0 40 JKAB Cc1ccc(/C=C2/SC(=O)N(CCC(=O)N3c4ccccc4Sc4ccccc43)C2=O)cc1 1214608 CVKUPWMQRDPSDM-XQNSMLJCSA-N 472.591 6.251 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)Nc2cccc(C)c2)cc1 1224661 OFOJFCOCRCMRDH-UHFFFAOYSA-N 471.626 5.861 0 40 JKAB Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)OCc3ccccc3Cl)c1)C2=O 1261992 MKVBBBFAFMAUDA-UHFFFAOYSA-N 456.885 5.354 0 40 JKAB O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)Cc1cccs1)c1cccc(Cl)c1 1333705 QQXKCWQWRGJJSC-QFIPXVFZSA-N 459.036 5.839 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1374997 YQJYFKZJUHNBHA-XMMPIXPASA-N 458.610 5.040 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)C(c2ccc3c(c2)OCO3)C(C(=O)OCc2ccccc2)=C(C)N1 1441749 RGUUPAOEBZHNOB-UHFFFAOYSA-N 497.547 5.137 0 40 JKAB O=C(c1ccccc1Cc1cccc2ccccc12)c1ccc(Br)c2ccccc12 1656988 GPPQGPHFPYLKLC-UHFFFAOYSA-N 451.363 7.577 0 40 JKAB O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)Nc1ccc(Br)cc1 1833587 QXGJOFXRQWBUBJ-UHFFFAOYSA-N 486.869 5.977 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(CC)cc3)cc12 2061268 ONMQQZKPZIDSIK-UHFFFAOYSA-N 491.565 5.516 0 40 JKAB CC1(C)c2ccc(OC(=O)c3ccccc3)cc2Oc2cc(OC(=O)c3ccccc3)ccc21 2073297 ZXABFTDZDAWOFZ-UHFFFAOYSA-N 450.490 6.557 0 40 JKAB COc1cccc(-n2nc3c(SCC(C)=O)nnc(-c4ccccc4)c3c2-c2ccccc2)c1 2181186 OXMDKIWMMRZFPO-UHFFFAOYSA-N 466.566 5.839 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc4c(c3c2)CCCC4)cc1 2184808 HJVSPNADZQPFKS-UHFFFAOYSA-N 494.012 6.563 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1)C1CCCCC1 2188742 AXFGWHGDQPGOBL-UHFFFAOYSA-N 461.450 6.870 0 40 JKAB Cc1ccc(Cn2c(SCCC(C)C)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 2268422 KHPFWVRUIOQTJR-UHFFFAOYSA-N 472.698 7.163 0 40 JKAB O=C(Nc1ccc(-c2nc3cc(NC(=O)c4cccs4)ccc3s2)c(O)c1)c1cccs1 2284999 YUFJFENJRAFARK-UHFFFAOYSA-N 477.592 6.297 0 40 JKAB CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1 2405721 LRBKZTDGHUKFIE-UHFFFAOYSA-N 460.603 6.134 0 40 JKAB OCCN(Cc1ccccc1)c1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 2409896 YKNIODXMYQAPME-UHFFFAOYSA-N 452.583 5.394 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@H](c2ccc(C)cc2)C[C@H](c2ccc(Cl)cc2)N3)cc1 2413765 TYLNLXPSSXJOHX-RPWUZVMVSA-N 487.991 5.576 0 40 JKAB CC(C)Sc1nc(N2CCC(Cc3ccccc3)CC2)c2c3c(sc2n1)COC(C)(C)C3 2419044 YUHSVLJKKOLUSE-UHFFFAOYSA-N 467.704 6.502 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2cccc(Cl)c2)cc1 2431747 LKEMENAINCRUSP-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nnc2-c2ccc(Cl)cc2)cc1 2452089 OEQMVXZCKUTQMT-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3ccc(C(C)C)cc3)c2c1C 2622588 LGFSNOXLZAZTID-UHFFFAOYSA-N 477.655 7.336 0 40 JKAB CCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1sc2ccccc2c1Cl 2701988 OAAVTFPGKAFEJC-UHFFFAOYSA-N 482.845 7.115 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C(F)(F)F)c2)c2ccccc23)cc1 2713426 DALYZQFOLWRDSC-UHFFFAOYSA-N 483.475 5.181 0 40 JKAB O=C(c1ccc(COc2cccc(C(F)(F)F)c2)o1)N1CC[C@@H](C(F)(F)F)n2nccc21 2733612 IZKCODGSOFWROZ-INIZCTEOSA-N 459.346 5.228 0 40 JKAB O=c1c2cc(N3CCOCC3)ccc2nc(SCc2cccc(Cl)c2)n1CCc1ccccc1 2976345 DFJQAPVJNQUPFT-UHFFFAOYSA-N 492.044 5.422 0 40 JKAB O=C(c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1c2ccccc2CCc2ccccc21 3166724 HHMOWLYAZKBGBU-UHFFFAOYSA-N 459.524 6.756 0 40 JKAB CCc1ccc(-n2c(SCc3c(C)cc(C(C)(C)C)cc3C)nc3ccccc3c2=O)cc1 3263670 TXUAQRFKESTQTA-UHFFFAOYSA-N 456.655 7.155 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)s2)cc1 3263934 XBYKFHIWJILVHD-UHFFFAOYSA-N 474.917 5.693 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N[C@@H](C)[C@@H](c3cccs3)N3CCCC3)cc12 3265087 MOBKIYYHKOUDGL-AOMKIAJQSA-N 485.078 6.066 0 40 JKAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1 3314151 BKJODVYFEIFHOC-UHFFFAOYSA-N 483.464 5.191 0 40 JKAB COc1cccc(CN(C)C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c1 3413400 MQKYPRTZVZRFNF-UHFFFAOYSA-N 471.026 5.473 0 40 JKAB CCCN(C(=O)c1ccccc1OCc1ccccc1)c1nc(-c2ccc(Cl)cc2Cl)cs1 3427031 JCBPKYVPOIJENQ-UHFFFAOYSA-N 497.447 7.753 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)cc12 3470906 WYJIMRRBUKECFQ-CQSZACIVSA-N 497.960 5.021 0 40 JKAB CN(Cc1ccc(Cl)c(Cl)c1)Cn1nc(-c2ccncc2)n(-c2ccccc2)c1=S 3570115 FFFIQOJBDNMPFO-UHFFFAOYSA-N 456.402 5.862 0 40 JKAB Cc1cc(F)ccc1S(=O)(=O)N(C(=O)c1ccco1)c1cc2sc(=O)oc2c2ccccc12 3653982 KZPZGTBOQACEBX-UHFFFAOYSA-N 483.498 5.084 0 40 JKAB Cc1ccc(OCC(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1C 3655528 UBSSUNTVRSKJOY-UHFFFAOYSA-N 478.342 6.061 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(OCC(C)C)c4)cc3)CC2)cc1 4122852 RIXCWWUJCDYHFR-UHFFFAOYSA-N 471.601 5.245 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)c1 5946819 NMUWORGJYLVAJY-UHFFFAOYSA-N 461.543 5.424 0 40 JKAB CN(C)c1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 6135908 QIDDVIIQYDDLQP-LOSJGSFVSA-N 490.394 5.864 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]12 6632111 WKMUWXCRFRIOCB-KNWZFJHESA-N 477.560 5.411 0 40 JKAB Cc1[nH]c2ccccc2c1C(c1ccc(-c2cccc(Br)c2)o1)c1c(C)[nH]c2ccccc12 8397402 UBVGHBVSNKIRNZ-UHFFFAOYSA-N 495.420 8.469 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(C)cc3C)cc12 8439068 HETHBSDBNIDZIQ-UHFFFAOYSA-N 491.565 5.635 0 40 JKAB C[C@H](NC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)c1ccccc1 8444432 QUBOFFLQXAYRNO-NJZAAPMLSA-N 454.905 5.749 0 40 JKAB O=C1[C@H](Oc2ccccc2)[C@]2(c3ccccc3)C[C@@H](c3ccc(Cl)cc3)Sc3ccccc3N12 8452073 OJMYGGYEMBZQRP-HPUNYJORSA-N 484.020 7.267 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1ccc(SCC(=O)NCc2ccc(Cl)cc2)nn1 8589359 WNAWNVIDEJBQAI-UHFFFAOYSA-N 467.019 5.637 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cn2cnc3ccccc32)cc1 8678186 QWWYRGLARFIBDN-NDEPHWFRSA-N 484.600 5.157 0 40 JKAB CCc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4CC)C3)nc3ccccc32)cc1 8755306 HGLDGEPBIVHPBF-HSZRJFAPSA-N 453.586 5.761 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccc2ccccc2c1 8830815 MQSBBVWPJRIGSJ-UHFFFAOYSA-N 477.745 7.316 0 40 JKAB aggregator CCOc1ccc(C(=O)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc1Br 8832085 ORPRGUISNHQQER-UHFFFAOYSA-N 465.347 6.525 0 40 JKAB CCOC(=O)c1ccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1 8900655 OZUQDIYEEGXRBQ-RMKNXTFCSA-N 483.156 5.049 0 40 JKAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3c(C(=O)c4ccc(Cl)cc4)oc4ccccc34)n2)c1 8917496 YKMAXEIIYAUQRM-UHFFFAOYSA-N 483.911 5.424 0 40 JKAB CCc1cc2c(=O)c(-c3nc(C)cs3)c([C@H]3CCCN3C(=O)OC(C)(C)C)oc2cc1O 8917817 STBOXUUMMMSPAK-MRXNPFEDSA-N 456.564 5.565 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccccc2Br)o1)N(c1ccccc1)C1CCCCC1 8924516 MBHNKFSLXBJCKE-UHFFFAOYSA-N 472.408 5.957 0 40 JKAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)c1ccc(Br)cc1 9053310 YYXPAWORXXSGBG-MRXNPFEDSA-N 479.403 5.514 0 40 JKAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1 9126412 SAEPSFABYBMDTH-UHFFFAOYSA-N 498.029 5.531 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nnc(COc2ccccc2Cl)o1 9170794 RBAKHQYMIIMDPN-LLVKDONJSA-N 454.335 5.083 0 40 JKAB Cc1c(CC(=O)NCc2cccc(Cl)c2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9199165 IJYFGHREDWOYCI-UHFFFAOYSA-N 475.903 6.166 0 40 JKAB CC(C)COc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)CC2=O)cc1 9232334 SEGMBICMTCGCPG-DEOSSOPVSA-N 471.553 5.167 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)cc1 9307485 BWBMNMCVVYIFHG-FQEVSTJZSA-N 486.641 6.496 0 40 JKAB c1ccc(COc2ccc([C@H]3Oc4ccccc4[C@@H]4CC(c5ccc6ccccc6c5)=NN43)cc2)cc1 9310969 GUAOHKRJCJJYJG-CQTOTRCISA-N 482.583 7.661 0 40 JKAB Cc1ccc(-c2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2-c2ccccc2)cc1 9354510 BGQISNQBSRRSJF-UHFFFAOYSA-N 474.585 7.269 0 40 JKAB CCOc1cc(CN[C@@H](C)c2ccc(-n3ccnc3)cc2)ccc1OCCOc1ccc(F)cc1 9468299 IFQNEDRGEKAJOM-NRFANRHFSA-N 475.564 5.719 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1OCC 9556650 NVTAFGRPZNKVLT-OAQYLSRUSA-N 491.569 5.315 0 40 JKAB Cc1cc(/C=C(/C(=O)N2CCCC2)c2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)cc(C)c1O 9578631 HLPJOVCNEPTDLU-XSFVSMFZSA-N 471.582 5.137 0 40 JKAB Cc1sc2nc(-c3cccc(NC(=O)CN4CCC[C@@H]4c4cccs4)c3)[nH]c(=O)c2c1C 9645035 MKXNCQIDMWFGLA-GOSISDBHSA-N 464.616 5.106 0 40 JKAB COc1cc(/C=C2\SC(=S)N=C2O)ccc1OCCOc1cccc(Cl)c1Cl 9763153 AQZZRPRZYMECOA-YBEGLDIGSA-N 456.372 5.789 0 40 JKAB CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=C3\N=C(c4ccccc4Cl)OC3=O)cc2)cc1 9763610 ACBKZECHSCIPBL-KQWNVCNZSA-N 459.929 6.201 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)n1C 9795358 FOPCONBNGNPSNV-QFIPXVFZSA-N 472.639 5.763 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(CC)cc1)cn2Cc1ccccc1C 9859039 BCROWYXOXNJZLD-UHFFFAOYSA-N 461.583 5.152 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1cccc(Cl)c1 9859652 HHOHGBQUBWEEQK-UHFFFAOYSA-N 477.948 6.363 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)c1 9940469 PMXXLAQTJQSDCI-UHFFFAOYSA-N 470.019 5.453 0 40 JKAB CCOC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3cccs3)=NN12 10214275 IOVZKXKTJOHMOZ-KRWDZBQOSA-N 476.396 5.003 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCSCc3ccccc3Cl)ccc2C)cc1 10314962 JCEZUHHXLDBFMZ-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2F)cc1 12478550 YAKCVZGWHQOROW-DEOSSOPVSA-N 450.510 5.264 0 40 JKAB CN1/C(=C2\C=NN(C)[P@@]2(=Nc2ccccc2[N+](=O)[O-])N2CCOCC2)C(C)(C)c2ccccc21 12558277 ULWSJERTDOKYAZ-UBOYOQMZSA-N 480.509 5.160 0 40 JKAB O=C(CSc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2o1)c1ccc(Cl)s1 12619207 AGEJCIBAJKXYOC-UHFFFAOYSA-N 499.422 5.972 0 40 JKAB COCCCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccc(C(C)(C)C)cc1 12706525 LZQWACXRMXMQPN-UHFFFAOYSA-N 452.624 5.318 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13064801 AYEQGGGNYWHQCZ-QHCPKHFHSA-N 450.631 5.172 0 40 JKAB COc1cc(-c2cs/c(=N\c3cc(C)ccc3C)n2C[C@H]2CCCO2)cc(OC)c1OC 13117132 XXFXHJIXUOVPLZ-ZTUOXYGRSA-N 454.592 5.271 0 40 JKAB CN(c1ccc(Oc2ncnc3c2oc2ccccc23)cc1)S(=O)(=O)c1ccc(Cl)cc1 13133957 WHIBNDBGFIFQTI-UHFFFAOYSA-N 465.918 5.647 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)NC[C@H](c1cccs1)c1c[nH]c2ccccc12 13134393 ZBARCIUBLYUZPH-SANMLTNESA-N 450.607 6.700 0 40 JKAB Cc1cccc2cc(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c12 13500423 XARSGLCPYRZQND-VWLOTQADSA-N 474.609 5.321 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500991 GLXCASIMDXENFB-NDEPHWFRSA-N 498.675 5.914 0 40 JKAB Fc1ccccc1N1CCN(c2c3c(nc4cc(-c5ccc(Cl)cc5)nn24)CCCC3)CC1 13562791 WWSIUPTWXSLLNQ-UHFFFAOYSA-N 461.972 5.394 0 40 JKAB C/C(=C/C(=O)Nc1ccc(S[C@H](C(=O)N2CCc3ccccc32)c2ccccc2)cc1)C(=O)O 13579363 ZOXFDZCMXWGAHW-PASUOXSHSA-N 472.566 5.079 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(OCc3ccccc3Cl)cc2)CC1 13687706 UYLAOUAKVDAMEL-UHFFFAOYSA-N 455.385 5.843 0 40 JKAB Cc1cc2c(cc1C)N(C(=O)CN1C(=O)[C@H]3CCCC[C@@H]3C1=O)C(C)(C)c1ssc(=S)c1-2 13756075 QQKXMHSEYITKNI-GJZGRUSLSA-N 486.684 5.580 0 40 JKAB O=C(c1cccnc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 13817475 MZVZHDUUHPBUDG-DEJKCJRPSA-N 496.419 5.207 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc2ccc(O)cc2o/c1=N\Nc1ccc(Cl)cc1 13940995 WOCDZBZFNKSMNQ-QYQHSDTDSA-N 484.737 5.734 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 13942568 LCRXQYSYVGNIHP-UHFFFAOYSA-N 481.445 5.191 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(NC(=O)C(C)C)c3)o2)cc1Cl 14271284 JNRZGAIJSCZAKP-UHFFFAOYSA-N 455.967 5.630 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1 14272041 IHSYBBBHLJEABR-UHFFFAOYSA-N 471.409 7.411 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2cccc(C(F)(F)F)c2)cc1 14411040 AGUPDZILINECAT-UHFFFAOYSA-N 484.446 5.126 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 14922704 ZHCTVPMDSYPJRO-NKPJCWRLSA-N 470.183 6.316 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1C 15783688 ZFKYNPYRGRZUSZ-RPWUZVMVSA-N 482.609 5.347 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 15879700 MMCSBBMNXDNSIJ-UHFFFAOYSA-N 496.617 5.958 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C(C)(C)CC)C4)N2)cc(Br)c1O 15946193 GFPKVSVRLATBOH-ZUOKHONESA-N 493.467 6.585 0 40 JKAB Cc1c(CCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 15954268 VWQSOZYFABNBCR-XBBWARJSSA-N 477.601 5.121 0 40 JKAB biogenic CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4ccc(C(C)(C)C)cc4)c3)nc2c1 16610713 AYHXGJLENMLUMY-IBGZPJMESA-N 456.586 7.323 0 40 JKAB CCCC[C@@](CC)(CCCNC(=O)Nc1ccc(Cl)cc1)CNC(=O)Nc1ccc(Cl)cc1 16637592 UOYHZXGKTHHPKE-VWLOTQADSA-N 493.479 7.303 0 40 JKAB CCCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)c1 16750363 FKKFILFTENXCFF-RUZDIDTESA-N 463.574 5.722 0 40 JKAB CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 16751251 PADLYQZAPZCAEM-RUZDIDTESA-N 455.510 5.336 0 40 JKAB COc1ccc(NC(=O)Cn2nc(CNc3ccc(C)cc3)n(-c3ccccc3C)c2=S)cc1 16769309 NBIYBFDVVKPMHM-UHFFFAOYSA-N 473.602 5.280 0 40 JKAB COc1ccc(NC(=O)[C@@H](OC(=O)CCC(=O)c2cc(C)sc2C)c2ccccc2)cc1 16813271 CSZOGHVVLJUHOZ-DEOSSOPVSA-N 451.544 5.260 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)NCc1ccc(F)cc1 17200826 BYPJYNRFODRIIE-UHFFFAOYSA-N 475.524 5.102 0 40 JKAB COc1cc(/C=C2\SC(=N)NC2=O)ccc1OC(=O)c1sc2cc(Cl)ccc2c1Cl 19927827 OCCCMHABBFOXDI-CHHVJCJISA-N 479.366 5.575 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 20111727 VKKOTDJBSAEAHL-SANMLTNESA-N 474.582 5.745 0 40 JKAB O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(-c2cc(Cl)ccc2Cl)o1 20140050 ANIFPPZKTPUBRY-UHFFFAOYSA-N 462.716 6.911 0 40 JKAB Cc1ccc(C)c(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@H]3C)cc2)c1 20357246 PSXLPJKCJRJQDN-GOSISDBHSA-N 483.634 5.781 0 40 JKAB Cc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@H]3C)cc2)c1 20408328 MTNLYXGTKOEZHQ-QGZVFWFLSA-N 469.607 5.473 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448573 QJUKJOABSJFXHU-ZDUSSCGKSA-N 495.815 6.039 0 40 JKAB CC[C@H](C(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 20490699 PJFSUFJGPMLFDD-FTJBHMTQSA-N 464.631 5.062 0 40 JKAB CCN(CC)c1ccc(NC(=O)CCSCCC(=O)Nc2ccc(N(CC)CC)cc2)cc1 20608678 XGOKLEUHWUDSEJ-UHFFFAOYSA-N 470.683 5.470 0 40 JKAB CC1(C)COc2c(-c3ccccc3)nc3sc4c(NCc5ccccc5)ncnc4c3c2C1 21147149 GRCNDWMBARZECG-UHFFFAOYSA-N 452.583 6.480 0 40 JKAB O=C(c1csc2nc(-c3ccc(F)cc3)cn12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 21191913 KZNQKJNEPZYCIN-UHFFFAOYSA-N 496.611 5.749 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1 22273735 DKNPSAMJPOBRLC-UHFFFAOYSA-N 488.565 5.676 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccc(C)cc2C)cc1 22275398 CLTQPJCOKQBJEZ-UHFFFAOYSA-N 458.583 5.599 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1 22708894 MEQKVXZWXDEHLB-YSSFQJQWSA-N 472.994 5.373 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)cc1 32109675 KHQMZMJUBPNONA-UHFFFAOYSA-N 479.989 6.407 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 32126373 DLCAUGLUQDIVDS-JLHYYAGUSA-N 459.332 7.607 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 32126752 QTDZCFJTLWAMMF-UHFFFAOYSA-N 473.326 6.671 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1nc(-c2ccccc2)cs1 32692839 AQVFJTNCRMENSQ-UHFFFAOYSA-N 468.607 6.598 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(Cl)cc3)c2c1 32985745 GNMHFEZNNXXJOC-UHFFFAOYSA-N 460.917 5.749 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1 33000374 RHMRMTJVANLJEP-GOSISDBHSA-N 487.650 5.938 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nc3cc(-c4ccccc4)sc3c(=O)n2CC)n1 33278215 CVMLKBJJXBDIBH-UHFFFAOYSA-N 490.610 5.886 0 40 JKAB O=C(OCc1ccc(Br)cc1)c1cc(-c2ccccc2Cl)nc2ccccc12 33669046 GRHMIMITXCUHHU-UHFFFAOYSA-N 452.735 6.675 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](NCCc2ccccc2)c2ccccc2)sc2c1CC[C@@H](C)C2 34800866 FHJCBZLGQCRZQP-KBMIEXCESA-N 476.642 5.562 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc2ccccc12 35391945 VGTQURCBKMLVFM-LPKQAODOSA-N 453.541 6.263 0 40 JKAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)Nc2cccc(Cl)c2)CCN(Cc2ccccc2)C3)cc1 35456286 AOUHWODSMYXAHZ-UHFFFAOYSA-N 499.014 5.069 0 40 JKAB CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 35570512 UKKGRXNQLZCZEJ-PFIOHWBWSA-N 484.765 7.712 0 40 JKAB O=C(NC[C@@H](c1cccc(Cl)c1)N1CCCC1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 40089257 BLCBVVTZOPZVMY-NRFANRHFSA-N 488.440 5.874 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 40717758 WGYNBGHGEAMPSP-SDNWHVSQSA-N 485.337 7.169 0 40 JKAB Cc1cc(Cl)c(Cl)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 41091735 IPOBESYVLPJRHQ-UHFFFAOYSA-N 475.441 5.398 0 40 JKAB COc1ccc(CCN2C(=O)c3c(oc4ccccc4c3=O)[C@@H]2c2cccc(Cl)c2)cc1OC 41105013 DVUMQAKPUPOPPK-DEOSSOPVSA-N 475.928 5.252 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1 44087525 YZUFYIBZRKSQMO-UHFFFAOYSA-N 463.990 6.241 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)c1ccccc1 44880535 KYOGPEBHGDQLOO-MUUNZHRXSA-N 484.621 5.963 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c(OC)c1OC 44900537 RRWBBFUKMGLYOF-GHRIWEEISA-N 473.569 5.893 0 40 JKAB O=c1c2sc3ncccc3c2nc(SCc2ccc(F)cc2Cl)n1Cc1ccc(F)cc1 45923696 ISELFIJTSSQJAT-UHFFFAOYSA-N 485.968 6.278 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1 59417586 AMEVBFDEDLVARD-UHFFFAOYSA-N 495.113 8.409 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)NCc1ccc(Cl)cc1 67216486 VREQTNMNMGHXFJ-UHFFFAOYSA-N 476.410 5.163 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)NCc1ccc(Cl)cc1 67216616 DABWPOJBVKAFEV-UHFFFAOYSA-N 476.410 5.163 0 40 JKAB O=C(Nc1ccccn1)c1cc2cc(Br)ccc2o/c1=N\c1cc(F)ccc1Cl 67295104 UPEFIIXEDODFKZ-QLYXXIJNSA-N 472.701 5.868 0 40 JKAB COc1cccc(CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2-c2ccc(C)cc2)c1 73686379 ALPAIBQQAFDONQ-UHFFFAOYSA-N 453.567 5.990 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2c1oc1ccccc12 89840931 ADVQSNJLUBYYBX-UHFFFAOYSA-N 471.567 5.330 0 40 JKAB Cn1c(=O)c(C2=NN(C(=O)c3ccco3)[C@@H](c3ccco3)C2)c(-c2ccc(Cl)cc2)c2ccccc21 95945867 CVEKBPCSAIVBDR-JOCHJYFZSA-N 497.938 6.036 0 40 JKAB COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)ccc1OC(C)C 96113876 RGDPUDAXAQLXGJ-SFHVURJKSA-N 488.492 5.108 0 40 JKAB biogenic COc1cc([C@H]2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)cc(I)c1O 100716873 MIXDCSSDPOIXTC-HXUWFJFHSA-N 490.341 5.877 0 40 JKAB O=C(Nc1ccccc1Sc1ccc(Cl)cc1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102440786 RMSJCCSNICVIFD-NHNLOJCESA-N 499.467 6.670 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(Cc2ccccc2Br)C1=O 214968977 AOCLJSZLAKUGNE-LICLKQGHSA-N 452.757 5.738 0 40 JKAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 216231229 NKGSFIDWNORYET-LEAFIULHSA-N 456.611 5.311 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 222489717 RSVLSXDSRWCQJN-RUZDIDTESA-N 493.047 5.402 0 40 JKAB Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1S(=O)(=O)Nc1cccc(C)c1C 222933399 HWIXTFLFKPWBBK-OAQYLSRUSA-N 476.642 5.782 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 223084240 FPKCWZXHDMTYST-DEOSSOPVSA-N 467.034 5.208 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n(-c2cccc(Cl)c2)c1C 223213853 KCAPJJOVOXMNSW-LOSJGSFVSA-N 482.097 5.375 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)cc2)S(C)(=O)=O)c1 223240760 UEMZDYKBOFNPQN-NRFANRHFSA-N 476.642 5.249 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 223313556 AJXZMKJXXUYRMP-RXFWQSSRSA-N 481.011 5.576 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(C)c1 223359909 OVSLOAFTORAYGC-AREMUKBSSA-N 495.088 5.658 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 223401400 UXWFMQCYKYMEAW-JOCHJYFZSA-N 461.071 5.604 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 223449070 GITAHJIZWUVTHL-HXUWFJFHSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 223599125 MNXBPEFRKURVIP-HFZDXXHNSA-N 495.088 5.987 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)cc2)S(C)(=O)=O)cc1 223827744 MJZKLJAJLZUHNX-UHFFFAOYSA-N 494.657 5.068 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c(C)n1C(C)C 223929712 QXIBWOCOPGCCIZ-FTJBHMTQSA-N 475.662 5.095 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1Cl 223931436 GJSAXNZBBNBEBV-AWEZNQCLSA-N 486.237 5.242 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccc(Cl)cc1 224158412 PHVKOLBIYQYFKC-UHFFFAOYSA-N 464.718 6.082 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1ccc(Cl)c(C)c1 224205236 ILUURODHMVLJSS-UHFFFAOYSA-N 450.749 6.795 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 224274207 LVUFGBKMZJQIEK-MHZLTWQESA-N 477.048 5.666 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cn2)N1c1ccc(Cl)cc1 224475188 NOOSGNWTOMNPHV-FGZHOGPDSA-N 466.397 5.751 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1CSc1ccccc1 224658340 HVFQSQDZNJDPMW-UHFFFAOYSA-N 477.607 6.631 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224870733 KEGWOXJEVAHCJE-LJQANCHMSA-N 475.460 6.019 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C1CCCCC1 224876028 BOOMJMPIDSMIJL-PKTZIBPZSA-N 453.011 5.924 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 224943086 XIINQGJXNIZWHI-SFHVURJKSA-N 471.428 6.023 0 40 JKAB COc1ccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224977969 CFBUETOJUCTLOW-KRWDZBQOSA-N 477.432 5.411 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cc(Br)cs2)N1CCCNc1ccccc1 225034488 JPTMEOIOICXZMP-WOJBJXKFSA-N 473.465 5.380 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1 225059615 WTVRJXCLZAXPRA-HHHXNRCGSA-N 464.650 5.754 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225140864 QJAATVNCZAXGEG-NRFANRHFSA-N 483.096 6.436 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccccc1Oc1ccccc1)S(C)(=O)=O 225194795 AZHIYMUMTMOGOZ-UHFFFAOYSA-N 472.994 5.626 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 225226019 OANBWKPULBQXOE-NRFANRHFSA-N 467.462 5.560 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 225269108 KKNISYPUYCLBGV-UHFFFAOYSA-N 486.358 7.020 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 225284811 CMAYCPRYIJVFTM-RBUKOAKNSA-N 495.516 6.175 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)n1-c1cccnc1 225340036 LJAGGNBRQIAEEU-CLJLJLNGSA-N 469.614 5.540 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 225432786 IFHCCSALDGYOHN-AREMUKBSSA-N 481.011 5.578 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 225574435 GXGUBIAFFYPGQC-RDPSFJRHSA-N 459.030 5.530 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1NC(=O)C(C)C 225699696 OBMDPKAXPUATNU-UHFFFAOYSA-N 472.657 5.955 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 225718937 SDGXPTDQZUOBLW-OPAMFIHVSA-N 483.867 6.302 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)ccc2n1Cc1ccccc1 225739363 QCTRJRRFEXZOAP-UHFFFAOYSA-N 465.383 5.219 0 40 JKAB COc1ccc(C2(NC(=S)Nc3ccc(CSc4ccccc4)cc3)CCCC2)cc1OC 225855646 ZDYQNLIXEYRILQ-UHFFFAOYSA-N 478.683 6.752 0 40 JKAB O=C1NCC2(C/C=C/CCOc3ccccc31)CCN(C(=O)c1ccccc1C(F)(F)F)CC2 257215642 CQZKWFSYQQGJBS-LZCJLJQNSA-N 472.507 5.087 0 40 JKAB O=C(c1ccc(Cc2ccccc2)nc1)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257246203 ITBNUDYRVVIWOM-HSZRJFAPSA-N 471.988 5.924 0 40 JKAB Cc1cccc(CCN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)c(F)c2)O3)c1 257320180 VVQSNBOPKDOFCH-NDEPHWFRSA-N 495.978 5.493 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)CC(C)(C)c3ccccc3)cc2)S(C)(=O)=O)c1 260808231 HIKMDJAFGWPJCE-HSZRJFAPSA-N 492.685 5.756 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408536177 YLYMNPRYPHYRDJ-QGZVFWFLSA-N 463.386 5.186 0 40 JKAB COc1cc(C(=O)Nc2cccc3ccccc23)cc(Br)c1OCc1ccc(C)cc1 408553272 NJOMFZUORRVOEL-UHFFFAOYSA-N 476.370 6.751 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1NC(=O)c1ccc(Cl)cc1 408554098 BPVDTAAWTIWXLM-UHFFFAOYSA-N 499.803 6.099 0 40 JKAB CCOc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1NC(=O)c1ccc(Cl)cc1 408554571 CGPJFNLBPSXWIC-UHFFFAOYSA-N 462.999 5.160 0 40 JKAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NC1CCCCCCC1 408603763 FWVAPVGXQHIMBP-UHFFFAOYSA-N 468.541 5.130 0 40 JKAB CC(C)Oc1cccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1 408620153 NCDAABJDTFHJNB-UHFFFAOYSA-N 472.994 5.346 0 40 JKAB CCCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)C2)cc1 408622257 MZYUUCSHQCUZSO-IBGZPJMESA-N 479.042 5.121 0 40 JKAB Cc1nnc(S/C(=C\c2ccc(OCc3ccccc3F)c(Br)c2)C(=O)O)o1 408632102 VQQZVBAICNZHPK-MFOYZWKCSA-N 465.300 5.076 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3cccn3-c3ccc(Cl)cc3)C(=O)O)o2)c1 408634917 XYVRIDZDWOHFPE-NDENLUEZSA-N 483.933 5.416 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)cc2)cc1 408639343 FTQHXKRKJBFGEC-GOSISDBHSA-N 462.977 6.421 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408648087 CECWSNXZHMYPPA-TUUBTQOTSA-N 499.191 5.547 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(Cl)cc2)cc1 408697040 DYTRSHJFLSOPFA-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)cc1C 408706304 ZMRARXRPJFKIOR-LJQANCHMSA-N 487.021 5.780 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)c1 408749934 JZOHLALLSQARNT-ROUUACIJSA-N 468.600 5.285 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)cc1C 408906603 IGCKNDDVVUYEFO-UHFFFAOYSA-N 461.008 5.488 0 40 JKAB COc1ccc(Br)cc1[C@@H]1Nc2ccc(C(=O)O)cc2[C@@H]2c3ccccc3C[C@@H]21 408994443 HPFCNJAZHCAFKD-VJBMBRPKSA-N 450.332 5.627 0 40 JKAB CCOc1cc(OCC)c(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1Br 409007380 PSPCGRGTNCFYGE-MOSHPQCFSA-N 476.392 5.526 0 40 JKAB C[C@H](NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)c1ccccc1 409011708 IEEOPXHSBHHOQX-SFHVURJKSA-N 491.440 5.104 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(F)cc4)cc3)N(C)C2=S)cc1 409030243 DWHGBBJMUIOZKQ-JLPGSUDCSA-N 462.546 5.408 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 409092697 WCMGKIPPSSYDLO-BKUYFWCQSA-N 493.431 6.444 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(CC)cc2)cc1 409115082 JWMFDTZPAFGNLL-UHFFFAOYSA-N 456.615 5.714 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)c2ccccc21 409117752 OXJOTSPQNZDGSA-STZFKDTASA-N 482.805 6.979 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1CC(C)C 409118106 OWGHUNBRDDYQLV-UHFFFAOYSA-N 488.455 5.360 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)cn(Cc3ccccc3F)c12 409135540 ZAYIEHKCVLYHLB-OYKKKHCWSA-N 490.987 7.285 0 40 JKAB O=C1S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N1CC1CCCCC1 409140458 DUDLYYSWZMIXFA-CIAFOILYSA-N 494.415 7.328 0 40 JKAB CCOc1c(Br)cc(C[C@@H]2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC 409147436 XVIOQPNRVSTDDQ-KRWDZBQOSA-N 484.799 5.317 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(C)cc2)nc1-c1ccc(Br)cc1 409205267 GVSKTFHMXAEQAM-UHFFFAOYSA-N 471.420 6.435 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OCC)c2)C1=O 409228493 ARKBQAZBNPFOFH-HYARGMPZSA-N 464.949 5.774 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1 409259067 ZJJUEAIDDKMCFP-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C2=O)c1 409274537 PGJHVMUUJGSDAU-NDENLUEZSA-N 499.013 6.376 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2ccc(Br)cc2)n1CC 409360015 NZQPUNYMMPBWAR-UHFFFAOYSA-N 490.423 5.322 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409393777 YABAJEBNRLHANQ-NSHDSACASA-N 482.216 5.340 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)sc2c1CCCC2 409410705 ZYNYXFXUJNFVFC-UHFFFAOYSA-N 498.626 5.083 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2cccc(OCCCn3cccn3)c2)CC1 585273013 MMXMZFMVHPTOCA-UHFFFAOYSA-N 463.622 5.029 0 40 JKAB O=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCN(Cc3ccccc3)CC1)CCCCCO2 643583179 VROVFAVKPPTZAV-UHFFFAOYSA-N 498.667 6.005 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)C1 643588663 HOOZQRQSXHVBEJ-UHFFFAOYSA-N 483.096 6.470 0 40 JKAB COc1cccc(C(=O)N2CCCCCCN(C(=O)Cc3ccc(Cl)cc3)Cc3ccccc32)c1 2037884755 KZOCZUAMKCETCM-UHFFFAOYSA-N 491.031 6.141 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCC3CCOCC3)cc2Cc2cccc(c2)C1 2037949482 IEZHIDIBCZGZNS-UHFFFAOYSA-N 464.650 5.209 0 40 JKAB CCC(=O)N1c2ccc(Br)cc2-c2nnc(SC)nc2O[C@H]1c1ccc(Cl)cc1 684868 VYDUUTMRPJTTPV-IBGZPJMESA-N 491.798 5.511 0 40 JKAB Cc1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 825705 ALJOVLVHAVGYEQ-UHFFFAOYSA-N 456.567 5.643 0 40 JKAB aggregator O=C1C2=C(C(c3ccccc3)=NCCN2)[C@H](c2cccc(F)c2)N1c1cccc(C(F)(F)F)c1 843900 OIPLTXYCDZCFOH-DEOSSOPVSA-N 465.450 5.279 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c(Br)c1 856409 DKXKBNRQCYCMFV-UHFFFAOYSA-N 468.760 5.104 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)c(Cl)c3N2)cc1 866975 LJYHSCMIMMFFAR-GJZGRUSLSA-N 470.904 5.197 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc(Cl)cc1Cl 900403 DJAWEKCIFDWHJD-UHFFFAOYSA-N 464.321 6.262 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@H]3C(F)F)cc1 900530 FAMZSKTVCMJNHM-VXKWHMMOSA-N 453.537 5.653 0 40 JKAB Cc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1C 925587 WLVPJEAHACDVCY-UHFFFAOYSA-N 478.614 5.427 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)Nc1ccc(C2CCCCC2)cc1 933539 LOKHMLWPHODUGR-QFIPXVFZSA-N 477.630 5.354 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCO2 1333519 RTKIGGFPMHPNCV-XMMPIXPASA-N 462.571 5.314 0 40 JKAB COc1ccc(CN2C(=S)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 1440559 VNLUQIGVLSNABI-QFIPXVFZSA-N 497.979 5.019 0 40 JKAB CCCCCN(CCCCC)C[C@H](O)c1cc(-c2ccccc2)nc2c(Cl)cc(Cl)cc12 1595096 RGDJCAMQOHDLKH-SANMLTNESA-N 473.488 7.924 0 40 JKAB CCCC[C@H](CC)CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(C)c2)C1=O 2155163 PMOXYJGEPHCCRY-ATZAZFCXSA-N 457.618 5.378 0 40 JKAB biogenic CCN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)N=C1SCC(=O)Nc1ccc(Cl)cc1 2184444 VHEIVMJWYHFBEM-YVLHZVERSA-N 468.793 5.578 0 40 JKAB O=C1c2ccccc2N[C@H](c2ccc(OCc3ccccc3)cc2)N1c1ccc(Br)cc1 2188751 CEPFIHQDEOQULL-SANMLTNESA-N 485.381 6.799 0 40 JKAB CCc1ccc(-n2c(N)c(C(=O)NCc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 2255391 PDWIXYRBAHOMLP-UHFFFAOYSA-N 455.949 5.302 0 40 JKAB CCC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc2n1C1CCCCC1 2283462 NAASPGPTLRWJMV-UHFFFAOYSA-N 476.602 5.579 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cc(Br)ccc2Br)cc1 2311596 COEITSXKEPBXGD-UHFFFAOYSA-N 470.164 5.886 0 40 JKAB COc1ccc(-c2coc3cc(OCc4ccc(Br)cc4)cc(O)c3c2=O)cc1OC 2433404 GZZGJRLQWYMGGS-UHFFFAOYSA-N 483.314 5.524 0 40 JKAB biogenic CCc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(C)cc4C)cs3)c3ccccc3n2)cc1 2740053 XGYBTGNYEUSVLC-UHFFFAOYSA-N 463.606 7.457 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2C(N)=O)C1 2754655 DHPHTQMIDNHEAC-MRVPVSSYSA-N 460.468 5.336 0 40 JKAB CCCSc1nnc2c(n1)O[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Nc1ccccc1-2 2766123 JNDOCUSDIZIVDR-QHCPKHFHSA-N 478.662 6.844 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 2799067 BYVGCSLJEMTXJV-CYBMUJFWSA-N 451.901 6.244 0 40 JKAB Cc1ccc(-n2nc(C(F)(F)F)cc2OCc2nc3c4c(C)c(C)sc4ncn3n2)cc1 2808675 KYIJZDOSINLFRB-UHFFFAOYSA-N 458.469 5.048 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F 3023865 AQIYBHYDNLFSNH-UHFFFAOYSA-N 498.885 5.502 0 40 JKAB CCO[P@@](=O)(c1ccccc1)[C@@H](NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 3200384 OYPMNMUIJNWYSA-DXPJPUQTSA-N 455.105 5.406 0 40 JKAB O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccc(N2CCCCC2)cc1 3224210 JFZVWJNFQTVDIB-UHFFFAOYSA-N 495.044 6.418 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1Cl 3243819 OFWPMLQWCJFVCJ-UHFFFAOYSA-N 463.843 5.601 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1ccc(F)c(F)c1 3273830 RGJCZWSSRLKZAZ-UHFFFAOYSA-N 477.587 5.209 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)N(C)c4ccccc4)c4ccccc4n3)ccc2c1 3284640 GYJAEKRGKHYHPE-UHFFFAOYSA-N 476.532 5.883 0 40 JKAB CCN(C(=O)COC(=O)c1ccc(OCc2c(C)noc2C)cc1)c1cccc2ccccc12 3309394 SSSUNEBYIDJPPV-UHFFFAOYSA-N 458.514 5.234 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@H](C)C(=O)N(C)C2CCCCC2)nnc1-c1ccncc1 3432393 ZSLKYFSJJGVFIJ-QGZVFWFLSA-N 470.042 5.563 0 40 JKAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3655479 UJUDDRLTPREXPU-AWEZNQCLSA-N 482.305 5.971 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 4273372 WCGUUGGRBIKTOS-WZIMWFCYSA-N 456.711 7.090 0 40 JKAB CCC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 6461859 MWCIHHLHSRZEEM-SANMLTNESA-N 450.542 5.636 0 40 JKAB O=C(c1ccccc1)c1oc2ccc(F)cc2c1-c1cnc2c(c1)COc1ccc(Cl)cc1-2 8448921 GKSGFDMHTCIROP-UHFFFAOYSA-N 455.872 7.078 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3c(C(=O)c4ccc(Cl)cc4)oc4ccccc34)no2)cc1 8586537 PQRZIDRNIYIZTM-UHFFFAOYSA-N 472.884 6.233 0 40 JKAB COc1cc(-c2nc(-c3ccccc3)c(-c3ccc(Br)cc3)[nH]2)cc(OC)c1O 8589941 ISRGEWIJLLSRJY-UHFFFAOYSA-N 451.320 5.896 0 40 JKAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 8604570 FFMMLYHKQDPDTP-UHFFFAOYSA-N 455.479 5.330 0 40 JKAB Cc1cccc(CCN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)c1 8672991 QVKGSHBYUGSZDC-MHZLTWQESA-N 475.658 5.256 0 40 JKAB Brc1ccc(-c2nnc(CSc3nnc(Cc4cccs4)n3C3CC3)o2)s1 8723734 RMSDPPZBRQXKSF-UHFFFAOYSA-N 480.438 5.432 0 40 JKAB CCc1cc2c(=O)c(-c3nc(C)cs3)c([C@@H](CCSC)NC(=O)OC(C)(C)C)oc2cc1O 8740015 FPEZFRFEXBMAMQ-MRXNPFEDSA-N 490.647 5.812 0 40 JKAB biogenic COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)nc2ccccc21 8755698 NBGOEFBWTURMEU-SFHVURJKSA-N 491.975 5.306 0 40 JKAB Cn1cc(/C=C2\N=C(c3ccccc3Cl)N(CCc3c[nH]c4ccccc34)C2=O)c2ccccc21 8771523 CBKMLFIYGCUSOG-QQXSKIMKSA-N 478.983 6.186 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)c(F)c1F 8831927 AGFFOTAGCJNLIQ-UHFFFAOYSA-N 450.775 5.966 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cc(C(C)(C)C)ccc2O)cc2ccccc2c1Br 8833204 AYSCTMIYUVDOLL-UHFFFAOYSA-N 487.419 5.741 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccccc3C)CC2=O)cc1 8871435 UVYFAIIOPNDOOZ-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB CCOC(=O)C1=C(C)Nc2c(cnn2-c2ncc(C(F)(F)F)cc2Cl)[C@H]1c1ccc(Cl)cc1 8873384 PVQPKXVPOHVFHI-GOSISDBHSA-N 497.304 5.987 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3n2)cc1 8900388 DUYNCSGKIWAAQC-UHFFFAOYSA-N 492.023 6.025 0 40 JKAB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1ccc(F)cc1 8983362 PJXXZEKMXDCLQM-UHFFFAOYSA-N 450.535 5.647 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 9063979 BCFHKWDOMFWJBD-UHFFFAOYSA-N 470.985 6.472 0 40 JKAB O=C(OCc1cc(=O)n2ccsc2n1)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CC2 9126268 QKUFSWSXWCNJLB-GHRIWEEISA-N 499.979 5.801 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCc1cc(=O)oc2cc(C)ccc12 9129013 CBBSBKGXJSWCOQ-UHFFFAOYSA-N 480.640 5.907 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(OCCC(C)C)c2)c1 9161100 YMPHTHOGOVFYDL-RUZDIDTESA-N 488.971 6.325 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc(F)cc1Cl 9190380 CUECRLYYWSJBIB-UHFFFAOYSA-N 460.317 6.068 0 40 JKAB CC(C)OC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)[nH]2)cc1 9199699 ILLLHXYKQCWVJF-UHFFFAOYSA-N 452.580 5.065 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1OC 9233578 ZTRMAMMMZIVIAG-SYXCRGJESA-N 490.581 5.701 0 40 JKAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 9260801 METCSYHUQMVRFZ-XJKSGUPXSA-N 458.411 5.175 0 40 JKAB CCCCc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Br)cc2)cc1 9292327 NHTIVMAADASMKD-UHFFFAOYSA-N 496.434 5.651 0 40 JKAB COc1ccc2c(c1)[C@@]1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2Cc1ccccc1 9308565 MMQZQLWOZPWDEJ-LJAQVGFWSA-N 458.521 5.385 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(Cl)cc3Cl)sc3ccccc3c2=O)cc1 9327997 IJHPGDYWWILNRO-UHFFFAOYSA-N 456.350 6.496 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)ccc3Cl)s2)cc1 9364201 TYDPPXAANVOQJZ-UHFFFAOYSA-N 453.376 5.136 0 40 JKAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)C34CC5CC(CC(C5)C3)C4)scc12 9381380 LVQMTABTECAUKO-UHFFFAOYSA-N 491.613 5.087 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1OC 9408901 RYMCIWZCEDYSAZ-UZTOHYMASA-N 491.588 5.084 0 40 JKAB Nc1c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc2n1-c1cc(Cl)cc(Cl)c1 9461749 HEQOWPXKFDXUOC-UHFFFAOYSA-N 496.785 6.046 0 40 JKAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3c(F)cccc3Cl)C2)cc1 9495097 BBLGCTGKCHIJJP-IBGZPJMESA-N 491.997 5.294 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccnc2Cl)n1-c1ccc(C)cc1 9616759 NFNCWTQAGDRSPQ-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB CC(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)=O)C3)cc1 9639581 GYZVEYOKDQONPD-UHFFFAOYSA-N 475.595 5.384 0 40 JKAB O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCC3)[C@H]1CCCC[C@@H]1c1nc2ccccc2s1 9712388 SLKZTAPKTYUUJH-KBPBESRZSA-N 465.600 5.100 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3c(oc4ccccc43)c2=O)c1 9749720 QNRZCXZIHZLAJF-UHFFFAOYSA-N 499.592 5.547 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@H]4C)c(Cl)c3N2)cc1 9781165 BNMPQTIPKGJZJX-WTTBNOFXSA-N 454.924 5.908 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1N=C(c2cccs2)C[C@H]1c1ccco1 9817575 UXSYLPYMUHIPCZ-INIZCTEOSA-N 481.628 5.466 0 40 JKAB C[C@@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)CC(=O)N1CCN(c2ccccc2F)CC1 9846841 QRHRRXSALVLERO-NRFANRHFSA-N 475.564 5.322 0 40 JKAB CCn1c(S[C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccncc1 9867766 OBFUZTCMVDWFKR-GOSISDBHSA-N 459.575 5.058 0 40 JKAB COc1cccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)c1OCc1ccccc1 9934420 ZMTDAXQAJBSHEC-VWLOTQADSA-N 481.556 5.102 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 9987889 HZAKXGLRWQRVMJ-UHFFFAOYSA-N 482.911 5.432 0 40 JKAB Cc1oc(-c2ccccc2)nc1C(=O)O[C@@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 10021925 SKPHTLCKLGXCOY-ZDUSSCGKSA-N 469.469 5.236 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)ccc3o2)cc(OC)c1OC 10120182 OWMQCUWVZPMOCT-UHFFFAOYSA-N 494.372 5.468 0 40 JKAB C[C@H](NC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1)c1cccc(Cl)c1 10488095 CBPWLLNWJZCLQD-INIZCTEOSA-N 457.921 5.279 0 40 JKAB COc1ccc(NC(=O)c2ccccc2-n2c(COc3cc(C)ccc3C(C)C)cnc2C)cc1 12447324 QGCPGUQMUOWVRG-UHFFFAOYSA-N 469.585 6.452 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1ccsc1)c1cccc(Cl)c1 12482877 NDUVAMRNKHSFMO-VWLOTQADSA-N 485.024 6.307 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Br)cc32)cc1 12486447 UOCICHSAGPKLPW-UHFFFAOYSA-N 454.755 5.935 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)cc2)C1 12493584 YHFLHPKFYMXGCY-IAGOWNOFSA-N 495.626 5.475 0 40 JKAB Cc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 12532571 PQXBLFZUTRXXMS-MRXNPFEDSA-N 481.383 5.781 0 40 JKAB COc1ccc(NC(=O)CSc2ccccc2C(=O)Oc2cccc3ccc(C)nc23)cc1OC 12569598 UCJUJQHTOLPFIM-UHFFFAOYSA-N 488.565 5.510 0 40 JKAB O=C(Nc1ccccc1O)C1CCN(Cc2cn(-c3ccccc3)nc2-c2ccccc2)CC1 12576647 FMIFJYDTUZKGQX-UHFFFAOYSA-N 452.558 5.096 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1 12705367 JDLWZUUXHSFLIN-NDEPHWFRSA-N 499.586 6.246 0 40 JKAB Cc1c(NC(=O)CC2(Cc3nc4ccccc4s3)CCCCC2)c(=O)n(-c2ccccc2)n1C 12931946 GXENXWSTSLAVIT-UHFFFAOYSA-N 474.630 5.616 0 40 JKAB CNc1cc(CSc2c(Cl)cccc2Cl)nc(SCc2cccc(C(F)(F)F)c2)n1 12950112 FRZBLSZRVXWZTM-UHFFFAOYSA-N 490.403 7.429 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc(-c2ccc(Br)cc2)cc1 12972560 BGSJFJUGUPVZTF-UHFFFAOYSA-N 491.414 6.080 0 40 JKAB Cc1nnc(S[C@@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)n1C1CCCCC1 13114708 SUIUNSDTFSJRMD-LBPRGKRZSA-N 457.650 5.972 0 40 JKAB COC(=O)[C@H](C)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1 13117755 DPFKJCSWNOAYGY-VIFPVBQESA-N 460.745 5.687 0 40 JKAB Cc1cc(C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](C)C3)c(C)n1Cc1ccco1 13141965 XWUQQUSKEMHQKR-KRWDZBQOSA-N 456.542 5.459 0 40 JKAB COc1ccc(C)cc1-n1nnnc1Sc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 13149956 ITRLUKHINLCWCE-UHFFFAOYSA-N 475.961 5.292 0 40 JKAB Cc1cc(C)n(-c2ccc(CSc3nnc(-c4ccccc4)n3-c3ccc(C)c(C)c3)cc2)n1 13150437 MVCBIRVKTGGNPP-UHFFFAOYSA-N 465.626 6.646 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2cccs2)c1 13497212 ANTHXQBEDQMSMP-SANMLTNESA-N 476.642 5.632 0 40 JKAB CCc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13498003 OOYJXPZPMWLYKV-HHHXNRCGSA-N 476.642 5.695 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498116 LTVYVWYLHJMZCF-SANMLTNESA-N 480.605 5.662 0 40 JKAB COc1ccc(-c2cc3nc(-c4ccccc4)cc(NCc4ccccc4C)n3n2)cc1OC 13562763 JIVBGHYAFVKJSH-UHFFFAOYSA-N 450.542 6.001 0 40 JKAB CCOc1ccc(NC(=O)c2cc3cc(N(Cc4ccc(C)cc4)S(C)(=O)=O)ccc3s2)cc1 13584220 YDDYFEOIVWYDNE-UHFFFAOYSA-N 494.638 5.827 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2ccc(F)cc2)cc1 13671119 IBGJDNPFPUAHIA-HXUWFJFHSA-N 482.621 5.504 0 40 JKAB Cc1ccc(C(=O)NCCSC2CCCCC2)cc1S(=O)(=O)Nc1cccc(C)c1C 14155435 JETXJKCEKNRTGF-UHFFFAOYSA-N 460.665 5.208 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccc(C)cc1 14270674 FVUGPGRIQCWPTI-UHFFFAOYSA-N 459.571 6.062 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2Cl)o1 14278926 KTUGLNWVTFLEBL-UHFFFAOYSA-N 485.289 6.361 0 40 JKAB COc1cccc(CNCCc2c[nH]c3ccccc23)c1OCc1ccc(Cl)cc1Cl 16228245 DCLZDSGNPOPFIR-UHFFFAOYSA-N 455.385 6.395 0 40 JKAB CCCCN(CCCC)c1nc2c(s1)Cc1sc(N(CCCC)CCCC)nc1C2(C)C 16638735 OPEIGUMXKOMQNY-UHFFFAOYSA-N 476.800 7.643 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20043581 ZOKNXFYCMSOYKV-SANMLTNESA-N 464.631 5.581 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4ccc(CO)o4)c(Cl)c3)o2)cc1Cl 20150865 SIASUPNILZEQSP-YRNVUSSQSA-N 468.336 6.966 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 20493489 WQABNZCCHKKTRI-QFIPXVFZSA-N 456.539 5.039 0 40 JKAB CCOc1ccc(C(=O)[C@@H](C)Sc2nnc([C@@H](CC)N(C)C)n2Cc2ccccc2)cc1 21328223 AYGVOJQSBBPHSX-XMSQKQJNSA-N 452.624 5.101 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 22231862 IILLYRQESCURES-UHFFFAOYSA-N 480.630 5.104 0 40 JKAB CCN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2Cl)CC1 22741543 QYRQEAFOUALRKF-DHZHZOJOSA-N 484.427 6.356 0 40 JKAB O=C(N[C@H]1CCC[C@@H](C(F)(F)F)C1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 26291863 SUHVAWFXNHKQBT-OCCSQVGLSA-N 472.861 5.097 0 40 JKAB COc1ccc(-c2cs/c(=N\c3ccccc3C)n2CCc2ccc(OC)c(OC)c2)cc1 27526085 YTQKRFMLEJVTPP-DQSJHHFOSA-N 460.599 6.026 0 40 JKAB O[C@@H](CNCCc1c[nH]c2ccccc12)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 28464439 BBTFHKNAZNYZNG-IBGZPJMESA-N 452.385 5.776 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccccc1 30759040 CQCJMOCGRVDPJR-MUUNZHRXSA-N 484.621 5.481 0 40 JKAB CCOc1ccc(NC(=O)c2nc(SCc3ccccc3)ncc2Sc2ccc(C)cc2)cc1 32622476 ZQUSOZRYCFOXLW-UHFFFAOYSA-N 487.650 6.880 0 40 JKAB C[C@H]1C/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)c2nc3ccccc3c(C(=O)O)c2C1 32642131 MUOOYQVUSIVKKB-AOHITCTBSA-N 497.900 7.988 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccccc1C 33580612 DKEGSCBQXIVXGQ-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(Br)c1O 34706854 JUQNINXAJNACGD-NVNXTCNLSA-N 499.180 5.162 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 35270355 QLDXMLLPJPFQLZ-UHFFFAOYSA-N 474.369 5.381 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Cl)c(Cl)c3)cc2Cl)c(C)c1 35377397 NQGLMQFMVVTBNR-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB CC(C)(C)c1ccc(NCc2cc3c(-c4cccc(F)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1 35533961 UYPRDZNATVTGDL-UHFFFAOYSA-N 466.560 6.430 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc(C(C)(C)C)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 36352134 ZWULDDKRWAEOCZ-RSXGOPAZSA-N 475.430 7.297 0 40 JKAB Cc1cc(C(F)(F)F)nc2nn3c(c12)N(C(=O)CCc1ccc(C(C)C)cc1)CC[C@H]3C(F)(F)F 36613845 RGFVVNJMWVTJBI-SFHVURJKSA-N 498.471 6.355 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1 38771517 DHGCFEMMBOPNHA-MUUNZHRXSA-N 484.621 5.648 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1 44883810 OPHDDCDBCLGCJV-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB COc1cc(C(=O)NCc2ccc(CN3CCC[C@H](C)C3)cc2)ccc1OCc1c(C)noc1C 46779517 LYIOWFUFEWSKPR-IBGZPJMESA-N 477.605 5.041 0 40 JKAB Cc1ccc([C@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCN(c3ccccc3)CC2)cc1 54073007 LBCPBYGOHLJIDS-HHHXNRCGSA-N 485.653 6.430 0 40 JKAB Cc1cc(NC(=O)c2cccc(OCc3ccccc3)c2)cc(C)c1I 57315994 SVDGAMHUCNXABA-UHFFFAOYSA-N 457.311 5.739 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3ccsc3c2=O)c1 57487433 HTOIGIIHWWXDTO-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3F)o2)c1 59179708 ZCUQHJXLOBCJNR-UHFFFAOYSA-N 494.386 5.713 0 40 JKAB COc1ccccc1NC(=O)Nc1ccc(Cn2cnc(-c3nc(-c4ccc(C)cc4)no3)c2)cc1 64859771 OYKZPHFXDPNYOA-UHFFFAOYSA-N 480.528 5.609 0 40 JKAB CC[C@@H](NC(=O)Cn1c(C)c(C(=O)C(F)(F)F)c2ccccc21)c1ccc2c(c1)OCCCO2 64987027 GOHGNYCHTSMHOS-GOSISDBHSA-N 474.479 5.124 0 40 JKAB CCc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2cccc(C)n2)cc1 67294667 DUUSDXGOHPMQNG-PNHLSOANSA-N 462.347 5.946 0 40 JKAB Cc1ccc(C)c(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2cccc(C)n2)c1 67294685 MDGHWZWXXSESQN-PNHLSOANSA-N 462.347 6.000 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3c(C)cccc3Cl)nc3ccsc3c2=O)c1 67689962 SCWWRGYRBDFWKQ-UHFFFAOYSA-N 486.018 5.208 0 40 JKAB ClC1=CC2[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C1[C@H]1C3c4ccccc4C(c4ccccc43)[C@@H]21 71782669 KAXAVPHOMPMETI-BKWQUBJYSA-N 495.065 8.416 0 40 JKAB Cc1ccccc1C1=NN(C(=S)NCc2ccccc2)[C@H](c2cc3cccc(C)c3nc2Cl)C1 71924211 ALFYQHXCJCLQMB-VWLOTQADSA-N 485.056 6.731 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)C[C@H]1c1cccc(Cl)c1 95116658 OTHXDFXPRFMFMH-DEOSSOPVSA-N 455.945 5.855 0 40 JKAB Sc1nnc(CCCCc2nnc(S)n2-c2ccccc2Cl)n1-c1ccccc1Cl 95251923 MXZLLERAKQTFJT-UHFFFAOYSA-N 477.446 5.298 0 40 JKAB CC(C)(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 101155094 KSVSTAIYMSQLPT-SGNDLWITSA-N 495.406 6.342 0 40 JKAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Nc5ccc(N6CCOCC6)cc5)(C4)C2)C3)c(F)c1 101264551 JYIICBRAGHKCAX-YVXWMLCYSA-N 464.581 5.148 0 40 JKAB CC1=C(CC(=O)Nc2ccc3[nH]ccc3c2)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 101469450 XNUCXDZFMHZXJK-BIEATCLUSA-N 470.569 6.401 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102149450 YBQPGWOYHUSZTJ-OWVDYMSYSA-N 486.877 5.169 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 102518619 UZMPWHOTYMZCRJ-LQBPYSJUSA-N 477.560 5.543 0 40 JKAB COc1cc2c(cc1NC(=O)CC13C[C@H]4C[C@@H](CC(Br)(C4)C1)C3)oc1ccccc12 105201606 OEQNDTSASAXFJH-KTYQWQPMSA-N 468.391 6.657 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(F)cc1 106970937 ARHAWELLPVOWEI-UHFFFAOYSA-N 478.789 7.140 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2Br)C1=O 215096394 YOFFPNPMPNHQIT-LICLKQGHSA-N 497.208 5.847 0 40 JKAB O=C(O)[C@@]12C[C@@H]3C[C@H](C1)C[C@@](n1ncc(Nc4cccc(C(F)(F)F)c4)c(Cl)c1=O)(C3)C2 217504295 KTOSLFZUUZNLMP-LPPVRREYSA-N 467.875 5.039 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222671449 MHPRHGSFJLOCCU-INIZCTEOSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 222751746 YJECHSGCHKIUHC-FQEVSTJZSA-N 490.258 6.175 0 40 JKAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 222849719 TVJHRPCKDAHGKS-UXHICEINSA-N 460.372 5.624 0 40 JKAB O=C(NCCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223067313 IGGNLIQMBWXPJM-HKBQPEDESA-N 490.647 5.618 0 40 JKAB COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)C(C)C)cc1 223132448 IUXSWHQAPPOPCA-MHZLTWQESA-N 493.047 5.303 0 40 JKAB O=C(NCc1ccncc1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223136948 ANCJWOXQOPDUMH-NDEPHWFRSA-N 498.026 5.234 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223282547 XVHOGSSIECNKHN-SFHVURJKSA-N 462.204 5.396 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 223314543 IKAOPGNGFAWWKK-RBJSKKJNSA-N 456.630 5.401 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 223405161 SNIXAURJQMMOLM-DEOSSOPVSA-N 485.411 5.148 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223430800 DZAMDPOJVJPYNP-SVBPBHIXSA-N 483.641 5.120 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)c2ccccc2O1 223507852 RSWLSWICSZSRGA-DEOSSOPVSA-N 478.614 5.608 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 223582958 BFCJNJNGKVVZPC-NRFANRHFSA-N 465.421 5.403 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-c1cccnc1 223887968 KGQZFFROTKQQIJ-FTJBHMTQSA-N 468.630 5.127 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223901213 XYPQFRQDJZXHFX-HNNXBMFYSA-N 451.369 5.151 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223909446 NCIVRLVIGQGBTA-VMPREFPWSA-N 489.648 6.269 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223912280 LKCOSUHMNGXGHX-JWQCQUIFSA-N 484.581 5.283 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 224016175 ORBRKGRAJAFAML-SANMLTNESA-N 463.021 5.439 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(CC)cc1 224059038 RPAJTFOVIRGBST-LJAQVGFWSA-N 470.657 5.656 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccs3)cc2Cl)C1 224116505 CPOYYFKFEZRLKX-OOADCZFESA-N 483.106 6.456 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c(Br)c1 224183680 NNISIYWOJVENPP-DNQXCXABSA-N 490.426 6.590 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)c1 224286796 JTDPJAFNXOXAJR-IZZNHLLZSA-N 482.609 5.453 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 224322322 PMIHVKAMMKFSGO-RUZDIDTESA-N 479.020 5.274 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccccc1 224327605 CBDYBHWGTMRKLW-HSZRJFAPSA-N 459.055 5.688 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 224456094 VLBSBRPTELHQLS-VWLOTQADSA-N 497.010 5.413 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 224464182 HPUFPRUISVHRAU-OAQYLSRUSA-N 485.839 5.749 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 224556308 JVCCWPCZDZITCC-RUZDIDTESA-N 454.680 5.425 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)c(C)c1 224578948 AWLNDPTYRXQXSD-LOSJGSFVSA-N 475.017 6.020 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 224775366 BJFHOJFGXYOQHE-NRFANRHFSA-N 467.462 5.665 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 224790357 QNRRHWCBHDKJLC-IBGZPJMESA-N 459.055 5.439 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)c(OC)c1 224814302 XBMYQHFUFQKGGK-RRPNLBNLSA-N 499.640 5.133 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1 224895988 VCPVEKIUYPZIKJ-UHFFFAOYSA-N 458.470 5.065 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 224912470 SOOSEOWAIPFBJV-HSZRJFAPSA-N 495.060 5.301 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc2)cc1 224974175 PJSCTNHWQKOQOW-UHFFFAOYSA-N 456.567 5.644 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1 224986181 KHYKDIHTUFVPSF-UHFFFAOYSA-N 488.993 5.254 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224987189 OFLWHNNMSLVLOF-NDEPHWFRSA-N 472.604 5.376 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 225005422 LDNPDSPHEYOMEX-XMMPIXPASA-N 473.082 5.830 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1)c1ccc(OC)c(C)c1 225072028 HIDLJWUMVTZCAN-OAQYLSRUSA-N 487.021 5.647 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccccc2Sc2ccccc2)c1 225304951 SGTHLZWTTYUKNZ-MOHJPFBDSA-N 454.551 6.149 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1NC(C)=O 225328204 VGBDVZZRQXWPMQ-UIOOFZCWSA-N 484.581 5.486 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccccc1 225342519 IEIRCNCPHQEDJW-URLMMPGGSA-N 496.680 6.513 0 40 JKAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccccc2)o1)Nc1ccccc1 225513612 WJCRMWYHJGYYPS-DQEYMECFSA-N 486.622 5.437 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccccc2F)nc2c(-c3ccccc3)c[nH]c2c1=O 225538896 HWSDXAKQIBMHGY-UHFFFAOYSA-N 450.539 5.062 0 40 JKAB Cc1cccc(CSCCCNC(=S)Nc2ccc(CSc3ccccc3)cc2)c1 225603661 HLQHNGYUIAVOPB-UHFFFAOYSA-N 452.714 6.897 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 225643885 UTUGANAHCFCEFK-JTSKRJEESA-N 465.034 5.434 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 225695915 LRZWXERMJRRUPL-IERDGZPVSA-N 451.394 5.094 0 40 JKAB C[C@@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1)c1ccccc1 225961935 PCKCAYKXOMSXGB-HXUWFJFHSA-N 472.662 5.425 0 40 JKAB C[C@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225965540 NWLVHYCHMUQTII-NRFANRHFSA-N 486.689 5.152 0 40 JKAB CCCOc1ccc(-c2nc3sc(=Cc4ccc(-c5ccc(Cl)c(Cl)c5)o4)c(=O)n3n2)cc1 254376529 ZFMJYEVVQYZBJY-UHFFFAOYSA-N 498.391 5.721 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@H](c4cccc(Cc5ccccc5F)n4)C3)CCOCC2)c1 257268535 MMDROLKBNVCZDB-DEOSSOPVSA-N 472.604 5.574 0 40 JKAB O=C(c1ccccc1Cn1cccn1)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257294206 QTAVDBXHOLETSL-QHCPKHFHSA-N 479.506 5.708 0 40 JKAB O=C(O)c1ccc([C@@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1COc1ccc(Cl)cc1 257296546 RDHHQZOTRGZDFL-QHCPKHFHSA-N 485.367 5.572 0 40 JKAB O=C(N[C@H](Cc1cccc(Br)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 394925931 DVFUYONVXYLOHW-OAQYLSRUSA-N 484.321 5.123 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2ccc(Oc3ccccc3)cc2)cc1 408544089 HCVSNVZGSWCMOD-UHFFFAOYSA-N 478.614 5.241 0 40 JKAB COc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCC(=O)Nc1cccc(C)c1 408558106 PVOFVZYAYVRZON-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1NC(=O)c1ccc(C)cc1 408558623 SFZTUJVKNKEBEJ-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CCc1s/c(=N\C(=O)c2ccc(OC)c(Br)c2)n(CC)c1-c1ccc(C)c(C)c1 408561556 JNLRMYPUDILRKS-BZZOAKBMSA-N 473.436 5.928 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3o2)cc1C 408572076 GPXDXXUJDMPECY-NTCAYCPXSA-N 493.588 6.898 0 40 JKAB COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c(OC)cc1Cl 408626504 XJWKYYYWNXXGFK-UHFFFAOYSA-N 495.384 5.372 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408645653 AGCVSEOJFKEXGH-TUUBTQOTSA-N 488.292 5.803 0 40 JKAB COc1cc(NC(=O)C(=O)c2c(-c3ccc(F)cc3)cc3ccccn23)c(OC)cc1Cl 408674769 CICIWWQUPAREHE-UHFFFAOYSA-N 452.869 5.237 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Br)cc2)c2ccccc2Cl)cc1 408688136 VUQHCLVKFIMZNV-JOCHJYFZSA-N 477.807 6.199 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2cccc(Cl)c2C)cc1 408693744 CXGAJZXEVSIZGO-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C)cc4)c(OC)c3)S2)cc1 408783740 QGGRCBJGUDPTKT-KLKBWYFJSA-N 495.044 6.398 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl 408810647 JNKFCZMOWJLQAW-UUYOSTAYSA-N 486.376 6.822 0 40 JKAB COc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)c1 409045704 HGIUAEUCKNAMKV-LYWOHPCHSA-N 461.561 5.736 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1 409056738 HZAYZXXXKZDNLO-ZDLGFXPLSA-N 496.810 6.135 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 409061020 ZIXZVNOMRHGCOE-XKZIYDEJSA-N 486.376 6.822 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)C1=O 409068078 SQUOFKORCOHKLB-HVOBPNNYSA-N 480.369 5.479 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C 409101773 XWVCYCLIZOCBJT-UHFFFAOYSA-N 465.804 5.246 0 40 JKAB COc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)ccc1OCc1ccc(Br)cc1 409111719 DRGLDFDRDJIQPP-UCQKPKSFSA-N 492.413 6.580 0 40 JKAB CCCc1sc2nc(SCCOc3ccccc3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409115576 SEODVPTYNMNHSV-UHFFFAOYSA-N 466.628 5.888 0 40 JKAB Cc1ccc(OCCCn2cc(/C=C3\SC(=O)N(c4ccccc4)C3=O)c3ccccc32)cc1 409126126 MZRMXURZRWVASX-ITYLOYPMSA-N 468.578 6.660 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)N4CCCC[C@H]4C)c4ccccc34)C2=O)cc1 409134208 NSIHBFWUEGJZDL-YPFLROGLSA-N 473.598 5.592 0 40 JKAB CCOc1c(Br)cc(C[C@H]2SC(=O)N(CCCc3ccccc3)C2=O)cc1OC 409143827 ILWFGIGNASHJAY-LJQANCHMSA-N 478.408 5.096 0 40 JKAB CCOc1c(Br)cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 409149711 OKCRFTMUKHJBHB-QGZVFWFLSA-N 484.799 5.317 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1ccc(Cl)cc1 409180460 TWIBVLWYONWRKB-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB CCOc1cc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(F)cc1 409198635 IWSQKKMEMANEDM-UDWIEESQSA-N 465.864 5.442 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C1=O 409236215 DYYXSRTVDMPTDG-WOJGMQOQSA-N 497.329 5.456 0 40 JKAB COc1ccc(Br)cc1[C@H]1N(Cc2ccccc2)c2ccccc2C(=O)N1c1ccccc1 409352681 XXBBFPSGFKZGJD-MHZLTWQESA-N 499.408 6.824 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409357608 AMIUDBTUYWNNKT-UHFFFAOYSA-N 481.474 6.077 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccccc1C 409365477 XJAOPNGOIRXHHE-HZHRSRAPSA-N 474.538 5.262 0 40 JKAB COc1ccc(C(=O)[C@H](CN2CCN(c3cccc(F)c3)CC2)c2ccc(Cl)cc2)cc1 524734548 PVXXPUKUQRWWCG-RUZDIDTESA-N 452.957 5.276 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@]2(CCC[C@H]2C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)C1 585091804 RBIZOILVXSYOJE-PWUYWRBVSA-N 492.616 5.341 0 40 JKAB Cc1cccnc1CN1CCC[C@H]1c1csc(NC(=O)c2ccc(Br)cc2)n1 585270730 AFOQONJVBZAWSY-IBGZPJMESA-N 457.397 5.198 0 40 JKAB Cc1cc(OCC2(O)CCN(Cc3ccc(OCCCn4cccn4)cc3)CC2)cc(C)c1Cl 585274712 YVBHPEOPQMXLDD-UHFFFAOYSA-N 484.040 5.028 0 40 JKAB CN([C@H](c1ccccc1)c1ccccc1P(C1CCCCC1)C1CCCCC1)[S@](=O)C(C)(C)C 1857795061 JQOGHPACTGDYMR-ANHUGMMASA-N 497.729 7.943 0 40 JKAB CCOc1ccc(Nc2nnc(-c3cc4cccc(OC)c4o/c3=N\c3ccc(CC)cc3)s2)cc1 1889253746 UDUOOSJPZSWLMG-WCTVFOPTSA-N 498.608 6.897 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](COc3cccc(Cl)c3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 2037844042 LRYHJXYLRIZTPN-WPYKKVEZSA-N 477.958 6.576 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3cccc(OCCCn4nc(C)cc4C)c3)CC2)cc1 2037931558 KQLBYHWWGZJUHE-GDLZYMKVSA-N 477.649 5.073 0 40 JKAB Cc1ccccc1CN1CCC(N2C(=O)NCCOc3ccccc3[C@@H]2c2ccccc2)CC1 2037978445 WNOCIWCFTRGFIW-NDEPHWFRSA-N 455.602 5.153 0 40 JKAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1 627180 DTPCNUHGVJIIKP-RTBURBONSA-N 476.404 5.150 0 40 JKAB Cc1ccc(N(CCOC(=O)c2ccc(Cl)c(Cl)c2)C2=NS(=O)(=O)c3ccccc32)cc1 681989 KKLXGKWHTASIEM-UHFFFAOYSA-N 489.380 5.114 0 40 JKAB C[C@@H](Sc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1)C(=O)Nc1ccccc1 878050 BLPADGLUIABZOR-QGZVFWFLSA-N 463.994 5.652 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccccc2)cc1 906737 DPSLILSPHVQBAT-UHFFFAOYSA-N 457.603 5.535 0 40 JKAB Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2)no1 948693 GXMNGQIETAGMPI-UHFFFAOYSA-N 481.386 5.958 0 40 JKAB COc1cc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCc3ccccc3)o2)cc(OC)c1OC 973876 WUMISQCXCWMHBU-UHFFFAOYSA-N 494.569 5.121 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4Cl)cc3n2)cc1 1053008 UKDHFCRDJHXSLC-UHFFFAOYSA-N 481.261 5.983 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCc1ccc(F)cc1)Nc1ccc(F)cc1 1073510 AJLICLBUWGNGSE-QFIPXVFZSA-N 499.970 5.192 0 40 JKAB O=C(c1cnc(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1381805 SPMRAMWJBPQYAS-UHFFFAOYSA-N 488.513 5.792 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)OCC(=O)c3ccc(Br)cc3)c2c1 1743272 UMOKQIHQHODXBR-UHFFFAOYSA-N 494.772 6.666 0 40 JKAB COc1ccc(-n2c(SCCC(C)C)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)cc1 1776684 DGDZZUGDIGPCTE-LJQANCHMSA-N 458.649 5.691 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)C(c1ccccc1)c1ccccc1 2052220 SDIRISGVIPMYQR-UHFFFAOYSA-N 464.034 5.975 0 40 JKAB Cc1cc(C)c2nc(-c3cccc(Cl)c3)c(C)c(C(=O)Nc3cccc4ccccc34)c2c1 2079743 HGTMEYSLYRTKDH-UHFFFAOYSA-N 450.969 7.886 0 40 JKAB CCCCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1OC(=O)[C@H](C)NC(=O)OC(C)(C)C 2124336 OVZBVOPROKRPOS-AWEZNQCLSA-N 486.590 5.386 0 40 JKAB biogenic CCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OCc4ccccc4)c(C)oc3c3ccccc23)cc1 2184857 DTQLSGGADNIKKB-UHFFFAOYSA-N 499.588 6.615 0 40 JKAB aggregator O=C(Nc1ccccc1)[C@H]1C2CCC(C(=O)Nc3ccccc3)(CC2)[C@@H]1C(=O)Nc1ccccc1 2268036 BIQHFKIBZFVIGF-ZOMXXNOTSA-N 467.569 5.325 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCC4)cc1 2274547 NORQPGKJVJRDHS-UHFFFAOYSA-N 467.015 5.873 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1OC 2344465 RNUWEULFCBQNDM-FQLXRVMXSA-N 494.595 5.940 0 40 JKAB COc1ccc(-c2oc3ncn4nc(-c5ccc(Cl)cc5)nc4c3c2-c2ccc(OC)cc2)cc1 2369190 YGCFNYMIISTRNX-UHFFFAOYSA-N 482.927 6.542 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2393362 LQEPYODGLQTGIZ-QFIPXVFZSA-N 460.555 5.713 0 40 JKAB CCCCCn1c(NC(=O)c2ccccc2Cl)c(C(=O)OCC)c2nc3ccccc3nc21 2408918 BTNOGBCEPNKLKL-UHFFFAOYSA-N 464.953 5.857 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Cl)c(Cl)c1)N(c1nc(C)c(C)s1)C3=O 2431624 ATPZKGOTSRQVMR-IBGZPJMESA-N 471.365 6.231 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3-c3ccccc3)n2-c2ccc(C)cc2)cc1 2447318 RWFMRHMIMVAQDH-UHFFFAOYSA-N 490.632 6.949 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12 2628971 RNGHTAAZEFICTR-UHFFFAOYSA-N 456.498 5.105 0 40 JKAB O=C(C[C@@H]1Nc2cc(Cl)ccc2N(Cc2ccccc2)C1=O)NCc1ccc(Cl)cc1 2661462 MJFIFWJUPIYWMS-NRFANRHFSA-N 454.357 5.027 0 40 JKAB CC[C@@H](C(=O)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1)c1ccccc1 2724312 OPGHPAXVARBOOH-HYBUGGRVSA-N 463.375 5.513 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1cccc(I)c1 3068815 XAYOTPGCXMNSKC-UHFFFAOYSA-N 492.675 6.144 0 40 JKAB Cc1ccc(CSc2nnc(CSCc3c(Cl)cccc3Cl)n2-c2ccccc2)cc1 3134836 NTISBYQNDYJGDQ-UHFFFAOYSA-N 486.493 7.608 0 40 JKAB CCCCOc1ccc(Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)cc1 3139479 ZDGVFPWOZIYMDA-UHFFFAOYSA-N 474.402 7.496 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12)c1ccc(F)cc1 3241873 RYTJDMZKVODTAI-UHFFFAOYSA-N 461.492 6.748 0 40 JKAB COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)c(Cl)c2)c1 3242825 DBZJTVDLTZODHF-UHFFFAOYSA-N 486.380 5.432 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)c1C 3277482 UCEOQVQODOASMC-UHFFFAOYSA-N 488.613 5.648 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1OC(F)F)N1C=C(Cl)C=C(Cl)C1=N2 3309773 ZNVWMARQULSOKW-HXUWFJFHSA-N 473.310 6.434 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 3421492 KDKNUMJPBYRCOC-KRWDZBQOSA-N 490.560 5.175 0 40 JKAB COc1ccc2c(CC(=O)N(c3ccc(SC(F)F)cc3)c3nc4ccccc4s3)coc2c1 3454292 WAKGRJDWDPFZSA-UHFFFAOYSA-N 496.560 7.273 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccc(Cl)cc3)c2c1 6844242 OLBCTQMSLYCYFQ-UHFFFAOYSA-N 451.954 6.383 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc(CSc2ccc(C3CCCCC3)cc2)cc1 8426969 DWXBHJIITHGDML-UHFFFAOYSA-N 480.471 8.041 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc4c(c3c2)CCCC4)c(C)c1 8439099 ZSLGPLYHXWEKHW-UHFFFAOYSA-N 474.582 5.668 0 40 JKAB COc1ccc(C(=O)c2sc(Nc3ccccc3Cl)c(S(=O)(=O)c3ccccc3)c2N)cc1 8756896 SZENPSQFGOYMLB-UHFFFAOYSA-N 499.013 5.800 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1F)c1ccccc1Cl 8810464 UGTBJMNTBNXQRW-UHFFFAOYSA-N 496.947 6.325 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1F)c1ccc(Cl)cc1Cl 8810532 IKRJVBUXOBDAGE-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccccc2Oc2cccc(C)c2)cc1 8824478 KERLAAOOWJFCSX-UHFFFAOYSA-N 480.586 5.029 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(CC)CC)c1 8834884 NBNOICQHYVBPTR-QHCPKHFHSA-N 468.981 5.122 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2c(C)cccc2C)CC1=O 8871300 XJBRQRJHOCHCKP-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB Cc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H](c2ccco2)N2CCCC2)cc1 8917522 IDHKUXPOUZNTLL-SQJMNOBHSA-N 454.526 5.077 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 8919381 YQGZOBNZOIPFQJ-UHFFFAOYSA-N 489.394 7.547 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](Sc1nnc(C2CC2)n1C1CC1)c1ccccc1 8966288 DHCTUJSIUIQZJF-LJQANCHMSA-N 492.954 6.635 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@]2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12 9008491 SHOOZCQAPACDFW-SSEXGKCCSA-N 492.669 7.300 0 40 JKAB COc1ccc(Nc2nnc(SCc3csc(N(C(C)=O)c4ccc(C)cc4C)n3)s2)cc1 9056907 JHPAYUPDJWWURP-UHFFFAOYSA-N 497.671 6.341 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(Cc3cccs3)n2-c2ccccc2)c1C 9207271 QMNKFWCSBJGVNM-KRWDZBQOSA-N 464.616 5.431 0 40 JKAB CCc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)cc1 9238104 JRTWOMVJVNHDIN-FGZHOGPDSA-N 476.005 5.559 0 40 JKAB COc1cc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)ccc1NC(=O)c1cccs1 9252461 UHUVINYLHGOMPM-UHFFFAOYSA-N 489.391 5.568 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@H](C)Sc3nnc(-c4ccccc4C)o3)n2)cc1 9255322 OUNKWUFPGCIGCL-HNNXBMFYSA-N 450.589 5.850 0 40 JKAB Cc1ccc(NC(=O)CSc2ncnc3c2sc2nc(-c4ccccc4)c4c(c23)CCC4)cc1 9271740 CONSXYQKEQOVCI-UHFFFAOYSA-N 482.634 6.434 0 40 JKAB O=C(CSc1nc2ncc(Br)cc2[nH]1)Nc1ccc(Oc2ccccc2)cc1 9307003 JUWOOFMUWNXUIJ-UHFFFAOYSA-N 455.337 5.244 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1 9308293 RNZFTIYJRKVFMU-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 9309114 RNAAVWNLTJLHHF-UHFFFAOYSA-N 491.060 6.924 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 9309552 DVDJQTYNKKECCN-UHFFFAOYSA-N 477.977 5.277 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2cccc(OC)c2)cc1 9309554 KCAPWMCGJWSESI-UHFFFAOYSA-N 498.967 5.475 0 40 JKAB O=C(Nc1nc(-c2ccccc2Cl)cs1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 9318320 SVIJVSVJEPCKTJ-UHFFFAOYSA-N 474.394 6.683 0 40 JKAB COc1cc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(C)cc2)cc(OC)c1OC 9327747 HDLOYLANFKHLNR-UHFFFAOYSA-N 479.916 5.700 0 40 JKAB Cc1nn2c(N3CCN(CCc4ccccc4)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1 9347749 OEBJPVPDGFBCMX-UHFFFAOYSA-N 453.634 5.367 0 40 JKAB c1ccc(CN2CCC3(CC2)Oc2ccccc2[C@@H]2CC(c4ccc(-c5ccccc5)cc4)=NN23)cc1 9359228 BITFEHGSFRQLLT-HKBQPEDESA-N 485.631 6.889 0 40 JKAB COc1ccc(NC(=O)[C@H](OC(=O)C[C@@H]2Sc3ccccc3NC2=O)c2ccccc2)cc1Cl 9390443 OADISAIKSDBRGX-JTHBVZDNSA-N 496.972 5.075 0 40 JKAB O=C(COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)Nc1c(Cl)cccc1Cl 9415546 NDUBVMYMZKLPQU-UHFFFAOYSA-N 458.219 6.068 0 40 JKAB O=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 9423977 XHECMAVYEAPHLM-CQSZACIVSA-N 488.845 5.691 0 40 JKAB CCCCN(CC)c1nc(SC)nc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3 9463276 CBAGMEUWUKREOD-UHFFFAOYSA-N 458.697 6.563 0 40 JKAB COc1ccc(-c2coc3cc(OCC(=O)N[C@H]4CCCc5ccccc54)ccc3c2=O)cc1OC 9484750 IHXJGKLKEFYCFQ-DEOSSOPVSA-N 485.536 5.050 0 40 JKAB biogenic CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2CC)cc1 9497197 XQCXFFDMBQQMGT-SFHVURJKSA-N 450.652 6.507 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccccc2SCc2cccs2)cc1 9502429 UZMQTNWACMPJCM-UHFFFAOYSA-N 474.607 6.554 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc2cn[nH]c2c1 9540578 HOISRRBEMPZFLS-UHFFFAOYSA-N 460.950 5.195 0 40 JKAB COc1cc(OC)cc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccc(F)cc2)c1 9599336 KRWOJADJHVIDRW-UHFFFAOYSA-N 455.555 5.076 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2oc3c(F)cccc3c2C)c1 9671803 XTJXHAIBICFAJM-UHFFFAOYSA-N 468.506 5.250 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nnc(C4CC4)n3-c3ccccc3)[C@H](c3ccco3)C2)cc1 9672535 PPZBLTIDTZJZOO-QHCPKHFHSA-N 499.596 5.216 0 40 JKAB Fc1ccc(-c2nnc(SCc3nc(-c4ccc(Cl)cc4)no3)n2C[C@@H]2CCCO2)cc1 9729884 XJNZZXKENWHYAS-SFHVURJKSA-N 471.945 5.259 0 40 JKAB COc1cc(Cl)c(NC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2C)cc1OC 10591939 ISSCRDGGVSSKDU-MDZDMXLPSA-N 460.361 5.524 0 40 JKAB CCCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 12195490 DHPCDFWSZLOACO-XRKRLSELSA-N 491.031 7.550 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 12569662 IWZRABQXLHMQCW-INIZCTEOSA-N 493.633 5.527 0 40 JKAB Cc1nc(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c2c3c(sc2n1)CCCC3 12623819 FHXBKCOTLMQIJP-SPAFUBASSA-N 455.693 5.692 0 40 JKAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cc(-c3cccs3)on2)CC1 12732264 HKILWVXMULRKHI-LJQANCHMSA-N 456.539 5.131 0 40 JKAB CSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 12797564 ZMCYTXRUIZRGEI-UHFFFAOYSA-N 490.532 6.085 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(Cl)cc2)cc1OC 13026338 QYDWYBFTQYVYKK-XMMPIXPASA-N 482.964 5.397 0 40 JKAB C[C@H]1Sc2ccc(C(=O)NC[C@@H](c3ccccc3Cl)c3c[nH]c4ccccc34)cc2NC1=O 13060442 JHKIBUCZKNKAKI-BEFAXECRSA-N 476.001 5.816 0 40 JKAB COc1cccc([C@H](CNc2ncnc3scc(-c4ccc(Cl)cc4)c23)N2CCCC2)c1 13068911 KVOFIHWTDDYJAH-QFIPXVFZSA-N 465.022 6.269 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)cc3)nn(CN3CCC[C@@H]3c3cccs3)c2=S)cc1 13073157 VTWVDTGGNPDWRG-OAQYLSRUSA-N 467.063 6.888 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H](c1ccccc1)N1CCC(C(=O)N2CCCCC2)CC1 13096846 JBENXXOBFSBGFG-HSZRJFAPSA-N 474.432 5.398 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(Cc2ccccc2)C(C)C)nc2sc(C)c(C)c2c1=O 13126335 VGAUSDUVPLAQJK-UHFFFAOYSA-N 491.682 5.902 0 40 JKAB CC(C)c1ccc(/N=c2\scc(-c3ccc(OC(F)F)cc3)n2Cc2ccc3c(c2)OCO3)cc1 13134626 CNGALGZUJCMSJR-IKPAITLHSA-N 494.563 6.951 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499522 FVTGOPUAOGDUDY-MHZLTWQESA-N 496.615 5.316 0 40 JKAB O=c1/c(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)sc2nc3ccccc3n12 13640434 SGEFGFRXJHDIPH-CIAFOILYSA-N 497.801 5.452 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCCN4CCCCC4)n12)[C@H](C)CCC3 13811114 OENCTCLHKZTTCD-OAHLLOKOSA-N 461.726 5.859 0 40 JKAB COCCNc1nc2c(sc3nc(CC(C)C)c4c(c32)CCC4)c(=O)n1-c1cccc(Cl)c1 13816273 RGQYSWZRTOPKFR-UHFFFAOYSA-N 483.037 5.394 0 40 JKAB Brc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(-c3ccccc3)cc1)O2 13940437 YFESHSOFBQAGBB-IAPPQJPRSA-N 481.393 7.358 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1nnc(-c2cccc(Cl)c2)o1 14023064 BBYFDNWUAVNVPA-CYBMUJFWSA-N 488.400 6.402 0 40 JKAB COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2cccc3ccccc23)C1=O 14132388 ZPPLWTKOQDSXBY-UDWIEESQSA-N 454.345 5.847 0 40 JKAB CNc1nc(S[C@H](C)C(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)nc2ccccc12 14228911 DZPFKSAUERQJRR-MRXNPFEDSA-N 487.585 5.052 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc2ccccc2c1 14270577 ACUNEVDUQAQMDS-UHFFFAOYSA-N 456.958 6.163 0 40 JKAB C[C@H](NC(=S)NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C12CC3CC(CC(C3)C1)C2 14274798 MPSNXDXXGYBGSD-ZBNOLQPOSA-N 477.457 6.463 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1C 14399335 UQXMBWRIUMLPQN-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)COc4cc(C)c(Cl)c(C)c4)c3)nn12 16162644 YTIAMSMYPGASMI-UHFFFAOYSA-N 455.971 5.011 0 40 JKAB COc1ccc(CCNCc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1 16216615 UHXPJPOFRNJPAZ-UHFFFAOYSA-N 450.793 6.567 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1 16362614 LLRYYFDGZPGIJE-ZHACJKMWSA-N 455.341 6.215 0 40 JKAB CCCCCOc1ccc(C(=O)Oc2ccc(C(SCC(=O)O)SCC(=O)O)cc2)cc1 16638613 QEELFSINDQCCIV-UHFFFAOYSA-N 478.588 5.109 0 40 JKAB Cc1ccc(C)c(CSc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)c1 16757897 PHSAFUBKRCJGNQ-UHFFFAOYSA-N 456.014 7.650 0 40 JKAB COP(=O)(OC)c1nc(C(c2ccccc2)c2ccccc2)oc1NCc1ccc(F)cc1 16806636 RMNWTOSWNKHSDC-UHFFFAOYSA-N 466.449 5.717 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(C)cc3C)CC2=O)cc1 16902511 BTRFQVACQKRMAI-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 17270284 KWKSZYSMGAKZAN-UHFFFAOYSA-N 476.602 5.293 0 40 JKAB O=C(COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)Nc1cccc2nsnc12 19076964 XSQMZQYEXLQICF-LDADJPATSA-N 467.909 5.206 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 19677663 SVVPRZSHZHMJFE-UHFFFAOYSA-N 479.374 5.732 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1)S(C)(=O)=O 19856524 KDRBNBUYYBCCSM-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(N(CC)S(=O)(=O)c2ccccc2)cc1 19937940 YIFLOPSSHNUKKD-UHFFFAOYSA-N 466.603 5.044 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1 20021611 BJALGCVCGWKEKM-LJQANCHMSA-N 484.643 5.082 0 40 JKAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 20039419 AVZIKRIBAQZKGG-JOCHJYFZSA-N 493.412 5.899 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CC(c3ccccc3)c3ccccc3)c2)cc1 20049914 KBTLWUGPMCHKSG-UHFFFAOYSA-N 476.620 7.397 0 40 JKAB COc1ccc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccccc2)CCCN5CCC4)cc1OC 20237217 HZHKBZMOOFLFNB-GCUVURNUSA-N 495.579 5.634 0 40 JKAB COC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(C(C)C)cc1 20293971 CTEHAJJGIQWSPZ-BWPNAZKDSA-N 455.576 5.319 0 40 JKAB CN1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4cccc(Cl)c4)c(=O)c23)C1 20324788 SCJWRNVAGIUXIL-UHFFFAOYSA-N 482.030 5.064 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 20490617 HDHBTGMHRZFXKT-LJQANCHMSA-N 487.021 5.120 0 40 JKAB CCCCSC1=NC2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N=C1c1ccccc1 20582107 BSVVVMMSEQYSKY-UHFFFAOYSA-N 476.067 5.256 0 40 JKAB O=C1Nc2ccccc2CC[C@@H]1Sc1nnc(COc2ccc(Cl)cc2Cl)s1 20744920 BUNGLAFKAILICF-INIZCTEOSA-N 452.388 5.470 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(Cl)cc2)cc1 22276153 ZIJUDXMIVZUPAF-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 22536082 TVJVQSUIRXOQRU-QFIPXVFZSA-N 482.621 5.128 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 22821153 KXDPPCHZIIHONH-WOJGMQOQSA-N 499.680 6.886 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1 26124717 IMNSOVNJEQBKPO-WYMLVPIESA-N 484.943 6.303 0 40 JKAB Cc1cccc(COc2nc(SCc3cccc(C)c3)nnc2Cc2ccc(Cl)cc2)c1 27028766 TVEBPRZIMMJCOT-UHFFFAOYSA-N 462.018 6.604 0 40 JKAB CCc1c(C)sc2c1c1nc(-c3cccnc3)nn1c(=O)n2Cc1ccc(Cl)cc1Cl 32074581 PTFVHSDTGJTHCJ-UHFFFAOYSA-N 470.385 5.394 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(-c4ccc(OC)cc4)nn(C)c3C(=O)N2CCc2ccccc2)cc1 32593623 OEEJIYAOPOYGQY-GDLZYMKVSA-N 495.623 6.063 0 40 JKAB CCOC(=O)COc1cc(-c2ccccc2)nc2ccc(NC(=O)Nc3ccc(OCC)cc3)cc12 33129233 SGGQVAVZZKVDNF-UHFFFAOYSA-N 485.540 5.886 0 40 JKAB Cc1c(Cl)cccc1NCc1ccc(OCC(=O)Nc2ccc(F)cc2)c(Br)c1 35103517 VZDUHSLXKYHTNA-UHFFFAOYSA-N 477.761 6.180 0 40 JKAB COC(=O)C[C@@H]1CC[C@H]2[C@@H](CC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)C)[C@]1(C)CC(=O)OC 36371223 NTAQGWHZPYUDNV-AXCCDHSFSA-N 462.715 7.050 0 40 JKAB O=C(Nc1ccccc1Cl)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1 40160774 YDCRTEQYDADEOI-UHFFFAOYSA-N 468.934 5.708 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1 44087692 LGQUIVLURZALNP-UHFFFAOYSA-N 487.934 6.942 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 44884178 KFTDGUCGOXUMIR-SQHAQQRYSA-N 478.614 5.580 0 40 JKAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 44885948 HTBAJJNUVAJFBG-UHFFFAOYSA-N 498.910 5.349 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(C(=O)N4CCCC[C@@H]4C)cc3C)c3c2CCC3)cc1 58004856 YWWDBHKCUCYOEW-FQEVSTJZSA-N 456.590 5.245 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)ccc1OCc1ccccc1Cl 59959034 YSTPIMYGPPSVKU-BKUYFWCQSA-N 451.881 5.801 0 40 JKAB O=C(Nc1ccccn1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(F)cc1Cl 67295100 ODABZWZFUGWSQT-QLYXXIJNSA-N 472.701 5.868 0 40 JKAB O=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1cccnc1)c1nc2c(C(F)(F)F)cccc2s1 77099360 SIVJEMQDNGWITB-VQHVLOKHSA-N 483.471 5.685 0 40 JKAB CCc1ccc(-c2nc(CSc3nnc(-c4ccoc4C)n3Cc3ccccc3)cs2)cc1 89286449 NXFZRPNEEREURK-UHFFFAOYSA-N 472.639 6.873 0 40 JKAB Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)CSc1nc2ccccc2o1 95471380 HGWTZMFRDMXXHO-UHFFFAOYSA-N 465.909 5.236 0 40 JKAB CC(C)=CCC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC(=O)[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]21 96023800 TZPDGDWBWUZEAM-LPYLZKPHSA-N 466.662 6.238 0 40 JKAB biogenic COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)ccc1OCC(C)C 96113763 YQZWGLLBFCRDLI-RPLLCQBOSA-N 485.536 5.368 0 40 JKAB biogenic COc1ccc(CCNCc2cnc(C)c3oc(-c4cc(=O)oc5cc(C)c(C)cc45)cc23)cc1OC 96115674 CTXBYCREYRCHDB-UHFFFAOYSA-N 498.579 5.876 0 40 JKAB biogenic O=C(CSc1nnc(-c2cccnc2)o1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96497220 QMDIUTJWTDDQSR-YADHDMJBSA-N 487.541 5.233 0 40 JKAB CN(C)c1ccc(-c2nc3n(c2NC(C)(C)C)CCN(C(=O)Nc2ccccc2F)C3)cc1 100473363 WRZIKNLMHBWWRA-UHFFFAOYSA-N 450.562 5.013 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccccc3SCC(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2s1 102349132 HXHRQTYDLCLAJJ-NKMKZGIRSA-N 479.671 5.890 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(CNc2cccc(Cl)c2)cc1Br 107791653 MLACIFUSXGCOFD-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC(C)(C)[C@@H]3C(C)(C)[C@@]132 119179160 ZGVKDKWTAFHTSH-WRMUFUEJSA-N 456.799 9.005 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222572876 OPKCSDPGKOKJGF-LJAQVGFWSA-N 486.656 5.566 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c(Br)c1 222661846 WZPJXWXFFWNFME-SFHVURJKSA-N 489.454 5.283 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 222719736 XYHIUFYIIDSLDW-GOSISDBHSA-N 469.412 5.679 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1cccc2ccccc12 222833634 QLRJQDRRPUWRSD-UHFFFAOYSA-N 499.419 5.658 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222895667 MPTBGRRTJNGEQV-JOCHJYFZSA-N 497.488 5.567 0 40 JKAB COc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223084795 FABHRGBXMQLVMO-JOCHJYFZSA-N 472.629 5.549 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 223097195 GMDHFULRTOXHQQ-GOSISDBHSA-N 465.034 5.354 0 40 JKAB C[C@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCC2 223231739 OOOGWNYHUCRRCU-QHCPKHFHSA-N 452.642 6.121 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1C(C)C 223350122 DTXXARTUFCOSND-SFHVURJKSA-N 461.021 6.009 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1C 223367724 WUPBXLJONFTLPA-NAKRPHOHSA-N 486.656 5.545 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1Cc1cccnc1 223372989 PCBOUTAELLTXQV-UIOOFZCWSA-N 453.615 5.116 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1OC 223449670 KWYHSVVDZAZUHU-LJQANCHMSA-N 481.420 5.103 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)c(Cl)c1 223452988 LXNRUEVPRZVTCF-DEOSSOPVSA-N 487.402 5.451 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 223700353 KDTYRXMAVUTKGN-IDISGSTGSA-N 495.038 5.967 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1 223918609 ARXKZZYCNXXMLJ-CLJLJLNGSA-N 498.608 5.371 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 223928128 UASDWTBIUOJCAA-HNNXBMFYSA-N 483.823 5.502 0 40 JKAB Cc1nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)c(Cl)cc1Br 223985992 SGOHLSOOLCYSAN-UHFFFAOYSA-N 473.267 6.258 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C)cc1 223992921 QPLDGKANDXKGGW-FUFSCUOVSA-N 486.656 5.491 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224225828 HICCPOVZSICXKH-MUUNZHRXSA-N 470.657 5.709 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2OC)cc1 224271122 NFAGFYZLRDDWLA-UHFFFAOYSA-N 489.955 6.981 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224275882 AIGNTQBBISUTBL-MUUNZHRXSA-N 470.657 5.791 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 224363865 ZKTUSQCHXQHPHS-JOCHJYFZSA-N 463.405 5.238 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2cccnc2)N1c1ccc(Br)cc1 224490038 DDDNVJORZLIXFW-GOTSBHOMSA-N 490.430 5.266 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccc(Cl)cc1 224500103 VBJCKHOGAOGZLX-UHFFFAOYSA-N 478.745 6.472 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)ccc1Cl 224840181 AELWOUKXOJNDDQ-GOSISDBHSA-N 460.977 5.033 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224978656 VRFQLCFIWWFGHD-NDEPHWFRSA-N 474.620 5.485 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 225127630 TXKILTLEMBLWBG-SFHVURJKSA-N 493.500 6.093 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225207878 LMKVIGXFMXIWDL-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(C)cc1 225232610 VGFKYXYDCPHEEZ-SFHVURJKSA-N 477.468 5.183 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1C 225247525 NNVPTXQTRAAJNJ-XMMPIXPASA-N 475.460 6.101 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 225281731 RDBKYJKVJFQGKP-NDEPHWFRSA-N 456.630 5.402 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225292050 BFANLRFZDMCMTE-LJAQVGFWSA-N 468.641 5.627 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccccc1 225342555 IEIRCNCPHQEDJW-VMPREFPWSA-N 496.680 6.513 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1 225595897 SOAOSJXOSRBRSM-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1C(=O)OCC 225778781 UYXOXIPWFDDUNV-UHFFFAOYSA-N 459.970 5.383 0 40 JKAB Fc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCc4ccccc4C3)n2)cc1 225948736 KKJJOJNQCKYDEI-UHFFFAOYSA-N 485.588 5.457 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(N4CCc5ccccc5C4)n3)CCCC2)cc1 225979078 SJMXBUKVFDEBCA-UHFFFAOYSA-N 496.055 5.630 0 40 JKAB C[C@@H](c1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1C(=O)O 257217920 DBCPXPWZGWXOFJ-INIZCTEOSA-N 458.341 5.860 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@H](c4nccnc4Oc4ccccc4C)C3)CCOCC2)cc1 257230891 GEJXGPSEOGFHDE-QHCPKHFHSA-N 471.601 5.340 0 40 JKAB CCOc1ccccc1-c1cc(-c2cc(F)c(F)cc2OCC(=O)O)nn1CCc1ccccc1 257256161 KKIKVEKBAZVNRG-UHFFFAOYSA-N 478.495 5.600 0 40 JKAB COCC(=O)N1CCC2(CC1)CN(Cc1cccc(-c3ccccc3OC)c1)C[C@@H]2c1ccccc1 257258693 KVCMWZWTKGUMTM-MUUNZHRXSA-N 484.640 5.217 0 40 JKAB O=C(c1ccc2ccccc2n1)N1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 257265593 LZIAAQXMRFRRNQ-FQEVSTJZSA-N 461.487 6.335 0 40 JKAB CC1(C(=O)N2CCC[C@@H]2c2n[nH]cc2-c2cccc(Cl)c2)CCN(C(=O)C2CCCC2)CC1 257321715 WCWXWGHWRMLUCZ-JOCHJYFZSA-N 469.029 5.213 0 40 JKAB COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)cc1 408637925 OAMUSTYXEHLNLF-QFIPXVFZSA-N 495.531 5.420 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(F)cc3)cc2)cc1C 408646383 OTKDVTQHXGPZTQ-UHFFFAOYSA-N 464.493 5.135 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(Br)cc4)C3)cc2)c1 408650127 ZNOTYXXNCGMWCH-KRWDZBQOSA-N 465.347 5.541 0 40 JKAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408656446 SIPLGJFTYISHIA-FLUSEDSTSA-N 499.394 5.128 0 40 JKAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 408719600 YUHLFKKRSDOFBH-UAPGQXJBSA-N 463.533 5.021 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)cc3)S2)cc1 408778887 ZCLDJIQIKDFORI-LWUPDDLQSA-N 450.991 6.081 0 40 JKAB O=C(O)Cc1sc(Nc2cccc(Cl)c2Cl)nc1-c1ccc(Oc2ccccc2)cc1 408891628 UDPMOLZIUNHPCV-UHFFFAOYSA-N 471.365 7.280 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 409019873 ZSPYYHGRRQFXEZ-LPYMAVHISA-N 467.974 6.526 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)Cc2ccc(Cl)cc2Cl)cc1 409053645 GRKGMSZISJFNRV-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409065385 RRWCCZNLNQNTPL-UHFFFAOYSA-N 486.921 6.517 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(I)c1OCc1ccccc1 409114886 LURHZGFJEUMOKI-UHFFFAOYSA-N 487.381 6.498 0 40 JKAB CC1CCN(C(=O)Cn2cc(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)c3ccccc32)CC1 409132399 OJFSVZLKHBMRNV-OYKKKHCWSA-N 491.588 5.275 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)c(Br)cc1OC 409145638 OZNRKHHIISAXFK-QGZVFWFLSA-N 470.772 5.321 0 40 JKAB O=C1S/C(=C/c2cccc(Br)c2)C(=O)N1Cc1cccc(Br)c1 409155581 LTIFXVTWAAWJCR-OQLLNIDSSA-N 453.155 5.448 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1O[C@@H](C)CC 409171824 BIRNTHRAMYDHAD-FHXOWUIVSA-N 493.785 5.776 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc2c(c1)-c1ccccc1C2=O 409176677 UTDDDIZUDKQTCW-HHHXNRCGSA-N 452.893 6.332 0 40 JKAB O=C(O)COc1c(Cl)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl 409195997 YADFSIUSOPZWSF-VGOFMYFVSA-N 458.706 5.351 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(I)cc2)C1=O 409246685 AHUUWANWMLJDGL-LDADJPATSA-N 479.339 5.317 0 40 JKAB O=C1S/C(=C\c2cccc(Oc3nc(Cl)ncc3F)c2)C(=O)N1c1cccc(Cl)c1 409349371 QMCYSSFQIFYOGF-PXNMLYILSA-N 462.289 5.956 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N(C3CCCCC3)C3CCCCC3)nnc2-c2ccccc2)cc1 409353694 PRJIZORZHYEXOK-UHFFFAOYSA-N 488.701 6.829 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Cl)c(OCc2ccccc2)c(OC)c1 409376470 AZRFOVWVSGMIKM-OAQYLSRUSA-N 470.978 5.695 0 40 JKAB Cc1ccc(-c2cc(C)nc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1 409385004 HKMKEEBMVGCHHY-UHFFFAOYSA-N 455.608 6.682 0 40 JKAB Cc1ccc(Cl)c(OCC2(O)CCN(C[C@]3(O)CC[C@@](C)(c4ccccc4)CC3)CC2)c1 585287333 MSEFOPNUENMINW-WMPKNSHKSA-N 458.042 5.117 0 40 JKAB Cc1c(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)[nH]c2ccc(F)cc12 2037845549 ARZFEFSZPJEHSJ-QGZVFWFLSA-N 451.929 5.867 0 40 JKAB O=C1CS[C@H](c2ccc(Br)cc2)c2c(-c3ccccc3)nn(-c3ccccc3)c2N1 717982 FSXKFHPMXBPGKE-HSZRJFAPSA-N 476.399 6.077 0 40 JKAB O=C(COc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1)N1CCCCC1 794489 VREYSDCGKXQXAA-UHFFFAOYSA-N 454.530 5.137 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cc(I)ccc1Cl 828021 CKTXWQAFRUFLLU-UHFFFAOYSA-N 489.700 5.709 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)N[C@H](C)c2ccccc2)cc1 884201 RDGXCTGBKXSVSL-OAQYLSRUSA-N 485.653 5.791 0 40 JKAB O=C(CSc1nnc(-c2cc3ccccc3cc2O)n1-c1ccccc1)Nc1ccccc1 892507 SFRVKPLQKHYLNY-UHFFFAOYSA-N 452.539 5.524 0 40 JKAB CCc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccccc2)cc1 1333085 FXXUQRZQAFEMQX-VWLOTQADSA-N 454.505 5.205 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1 1382672 RRJSESXJNNXEET-SANMLTNESA-N 492.522 5.183 0 40 JKAB COC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccccc1F 1835573 CMQRMWRIVMLJJV-XZOQPEGZSA-N 455.327 5.277 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)NCCCc3ccccc3)c3cc(Br)ccc3n2)cc1 2108211 CRGXOBIHVQIVSU-UHFFFAOYSA-N 487.441 7.150 0 40 JKAB Cn1nc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccc(Cl)cc3)c2)c2ccccc2c1=O 2223758 CRPSIXVLFGHWEQ-UHFFFAOYSA-N 472.976 5.497 0 40 JKAB COC(=O)c1c(Nc2nc3ccccc3nc2N2CCC(Cc3ccccc3)CC2)sc(C)c1C 2321185 QECZLLQKQIIEIF-UHFFFAOYSA-N 486.641 6.297 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)cc1 2326270 RVMODAQSQBQELH-UHFFFAOYSA-N 468.966 5.191 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2c(N)n(-c3ccc(C)c(C)c3)c3nc4ccccc4nc23)cc1 2370246 RPAYSLMTOHLPLS-UHFFFAOYSA-N 479.540 5.202 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCc1c(F)cccc1Cl 2375544 ZGXKOVHFKDBSJZ-UHFFFAOYSA-N 494.946 6.864 0 40 JKAB biogenic COc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)c4ccc(C)cc4)sc3n2)cc1 2397146 GKMMBRHCECHLKA-UHFFFAOYSA-N 464.590 7.069 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccc(C)cc2)cc1 2446344 ALZGIXDAVHWNQL-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c(C)c1 2593886 GMEGCHNTYJRPJL-UHFFFAOYSA-N 485.996 7.045 0 40 JKAB CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12 2716638 CXWTWWJLSMEVRI-UHFFFAOYSA-N 493.610 5.089 0 40 JKAB CCOc1cccc(N2C(=O)c3cc(Br)ccc3N[C@@H]2c2ccccc2C(F)(F)F)c1 2747630 QFLXDIRIOHWYDP-NRFANRHFSA-N 491.307 6.638 0 40 JKAB O=C(OCCSc1sc(=O)sc1SCCOC(=O)c1ccccc1)c1ccccc1 3214590 RNOAXIFLDMZQMC-UHFFFAOYSA-N 478.638 5.068 0 40 JKAB O=C(COc1ccccc1C(=O)OCc1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1 3220875 YLWCGJKJASYDKZ-UHFFFAOYSA-N 463.839 5.733 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)Nc1ccc(Cl)cn1 3264281 URLIMYJELYDPKQ-UHFFFAOYSA-N 452.297 5.399 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1C 3284186 OHMAYIXQLQPVKQ-UHFFFAOYSA-N 499.423 6.364 0 40 JKAB Cc1ccc2c(c1)s/c(=N\Cc1ccccc1)n2CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3285193 CJFKGOYCIKCNQG-FAJYDZGRSA-N 489.950 6.423 0 40 JKAB Cc1nc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c2c3c(sc2n1)CCC3 3287956 YOHFBQPTOLSSTO-UHFFFAOYSA-N 458.918 5.286 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)s1 3343724 DFLXHQUCFZPHJB-UHFFFAOYSA-N 492.626 5.990 0 40 JKAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)OCc2csc(-c3ccc(C)cc3)n2)c1 3418164 OGVPSPGCWBMOOB-UHFFFAOYSA-N 499.567 6.476 0 40 JKAB O=c1c2ccccc2nc(SCc2nnc(-c3ccc(F)cc3)o2)n1CCC1=CCCCC1 3444884 YLEDAAZZNVFLNJ-UHFFFAOYSA-N 462.550 5.768 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 3469631 PWPQJQCQHYFKOX-UHFFFAOYSA-N 459.785 7.690 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccccc3c2=O)c1 3529845 UKMVJZKDKHHXRN-UHFFFAOYSA-N 485.487 5.144 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(=O)sc3c2)c(C)c1 3654030 JWKZWJVEKLBTIG-UHFFFAOYSA-N 459.589 5.082 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 4118925 NOLJXRTYQXGALG-NDEPHWFRSA-N 488.653 5.567 0 40 JKAB CCCCCC(=O)OCCC[C@@H](CC[C@@H](C)OC(=O)CCCCC)OC(=O)CCCCC 4684189 PLZKFJJYDMXQPJ-PKTZIBPZSA-N 456.664 6.674 0 40 JKAB Cc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)n1 4762703 PNCXXHWTBIJTLN-FADFPCINSA-N 459.634 5.641 0 40 JKAB O=C(NCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1 4771154 JKYIPDYZABQLMX-UHFFFAOYSA-N 490.448 6.228 0 40 JKAB C[C@@]1(C23CC4CC(CC(C4)C2)C3)n2c(=O)n(-c3ccccc3)c(=O)n2[C@]1(C)C12CC3CC(CC(C3)C1)C2 5845459 HHGMZZJKEWJEKB-VEFZOWJZSA-N 499.699 5.678 0 40 JKAB Cc1ccc(NC(=O)CS(=O)(=O)c2nc(-c3ccc(Cl)cc3)[nH]c2-c2ccccc2)cc1 6150570 PSQQRHGYETZRIQ-UHFFFAOYSA-N 465.962 5.118 0 40 JKAB O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1-c1ccccc1)OC1CCCCC1 6474836 LRVJWLSNVYIMQV-UHFFFAOYSA-N 490.551 5.866 0 40 JKAB Cc1cccc(C)c1-n1nnnc1C1(NN(c2ccccc2)c2ccccc2)CCC(C(C)(C)C)CC1 8445534 DNQMITTUJROATB-UHFFFAOYSA-N 494.687 7.054 0 40 JKAB CCOc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)CCCC(=O)O)cc2c1 8590097 KGCOGEJGZKJKCE-QHCPKHFHSA-N 479.964 5.528 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1Cl 8741221 LNSBDTGRZDYGSX-BBVVPELVSA-N 498.431 7.131 0 40 JKAB O=c1/c(=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)sc2nc(Cc3ccccc3)nn12 8763587 XCFOWCDHGSLUFC-UNOMPAQXSA-N 487.890 5.222 0 40 JKAB CC1(C)Cc2ccccc2C(CSc2nc3c(c(C(F)(F)F)n2)C[C@H](C(C)(C)C)CC3)=N1 8868030 NXJCNJIFUFTABE-MRXNPFEDSA-N 461.597 6.563 0 40 JKAB CC1(C)SC(=S)N(Cc2ccccc2)[C@H]1N(O)C(=O)Nc1cccc(C(F)(F)F)c1 8951170 BDWDVEMCGTXJLA-INIZCTEOSA-N 455.527 5.567 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3Cl)cc2)CC1 9057078 AWLMNITUERRJLK-UHFFFAOYSA-N 485.433 5.212 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=Cc5c(ccc6ccccc56)N4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)c(C)c1 9089591 UYDRRVYKOISVMA-KJHMZRPRSA-N 498.582 5.729 0 40 JKAB CN(C)c1cccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2N2CCCC2)c1 9097319 SMDSYIQMMXZVIF-UHFFFAOYSA-N 499.036 5.059 0 40 JKAB O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2cccc(F)c2)c2cc(N3CCCCC3)c(F)cc12 9119029 MUVBYEOLBXIXLJ-UHFFFAOYSA-N 494.563 5.151 0 40 JKAB CCOC(=O)c1ccc2c(c1)nc(SCc1csc(CC(=O)Nc3ccc(C)cc3)n1)n2CC 9119768 PZAUGVNPDVPNBD-UHFFFAOYSA-N 494.642 5.471 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)c2ccccc2N[C@@H]1c1ccccc1OCC(=O)N1CCCC1 9207142 XNZNJHVIJBHOOB-DCFHFQCYSA-N 455.558 5.016 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(F)cc2)cc1Cl 9237215 PRFRMFFEULGYOU-LEWJYISDSA-N 495.967 5.144 0 40 JKAB COc1ccccc1NC(=O)c1c(-c2ccccc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 9242859 NPERACNXCCALOP-UHFFFAOYSA-N 461.565 6.672 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2CC)cc1 9304876 KFAAEZLVDPOYLQ-CQSZACIVSA-N 479.433 6.038 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 9307863 JDICADIFHFUKHF-UHFFFAOYSA-N 484.669 6.888 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 9309259 ZBRYYYWJBQCIIJ-UHFFFAOYSA-N 482.480 8.139 0 40 JKAB CCn1c(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)nnc1-c1ccc(Cl)cc1 9349098 YNCHAGWKVJCQMR-UHFFFAOYSA-N 456.786 5.359 0 40 JKAB COc1cc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2cccc(C)c2C)cc(OC)c1OC 9428568 WRZWPUKMVYLKDM-UHFFFAOYSA-N 486.568 5.326 0 40 JKAB O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2nnc(-c3ccco3)n2Cc2ccccc2)C1=O 9441972 BIZQQVYOANZBIF-JOCHJYFZSA-N 490.560 5.039 0 40 JKAB CCOc1cc(NS(=O)(=O)c2ccc(C)cc2C)c(OCC)cc1NC(=O)c1ccccc1 9546257 GBLHMHXIRXRKPV-UHFFFAOYSA-N 468.575 5.154 0 40 JKAB Cc1cc(C)c2sc(N(Cc3ccccc3)C(=O)C3CCN(C(=O)Nc4ccccc4)CC3)nc2c1 9671960 MOSPFVPWFFXPQJ-UHFFFAOYSA-N 498.652 6.390 0 40 JKAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)Nc3ncccc3C)c2)cc1 9874018 GNQCMEJCYNQOHY-UHFFFAOYSA-N 487.581 5.046 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc(OCc3ccc(F)cc3)c2)n2ncnc2N1 9906982 WYOAJQUALSXSOM-DEOSSOPVSA-N 489.938 5.577 0 40 JKAB O=C(NCc1cccnc1)c1ccccc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 10313178 HTDNWJNIKYKVOR-UHFFFAOYSA-N 456.354 5.785 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2C)cc1 10313943 RITZNUAIRKUEFW-UHFFFAOYSA-N 475.035 5.280 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)nnc1-c1cc2ccccc2o1 10681679 XFIZCQGHCBEBSJ-UHFFFAOYSA-N 468.538 5.190 0 40 JKAB Cc1ccc(CSc2nnc(Cn3c(=O)sc4ccccc43)n2CCc2ccccc2)cc1 11758368 NLRWFPCAVUVZNJ-UHFFFAOYSA-N 472.639 5.546 0 40 JKAB COc1cccc2sc(N(CCCN(C)C)C(=O)c3cccc(Oc4ccccc4)c3)nc12 12140981 UMKLLQDJAADQAO-UHFFFAOYSA-N 461.587 5.696 0 40 JKAB O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1ccc2ccccc2c1 12529093 ARSBQFCLYWJUOK-UHFFFAOYSA-N 471.365 6.200 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 12555333 ULFVGKBHARROBD-WGGBDISSSA-N 491.600 6.906 0 40 JKAB COc1ccccc1-c1nc(CSc2nnc(-c3cccs3)n2-c2ccccc2OC)cs1 12598014 RCXPPNNHRGJDPN-UHFFFAOYSA-N 492.651 6.429 0 40 JKAB CCOc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCN1CC 12635663 BHNGUYDXUPDCOT-QHCPKHFHSA-N 492.689 5.227 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)c3ccc(OC(F)F)cc3OC(F)F)s2)c(C)c1 12639133 DMQKQWCVFXACCN-UHFFFAOYSA-N 487.500 6.076 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](C(=O)O)[C@H](C)CC 12659239 JHROCXRVEIGATO-DFZWZFLDSA-N 451.648 5.035 0 40 JKAB biogenic Cc1ccc2cccc(OC(=O)c3ccccc3SCC(=O)NC34CC5CC(CC(C5)C3)C4)c2n1 13098491 RSPGKMSBZZHJLT-UHFFFAOYSA-N 486.637 5.940 0 40 JKAB CCOC(=O)c1cc(OC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)cc(C(=O)OCC)c1 13108109 JBHOVBYGTNGYLS-UHFFFAOYSA-N 482.916 5.492 0 40 JKAB O=C(CSc1ccccc1C(=O)Oc1ccc2c(c1)OCO2)c1ccc(OC(F)F)cc1 13137728 GALBUNMEGUGCIL-UHFFFAOYSA-N 458.438 5.211 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 13152626 MIJYXULNPSFWEK-NMOPRTRMSA-N 456.711 7.234 0 40 JKAB biogenic,in-vitro CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 13495783 BJHSYOMRTSHQSO-XMMPIXPASA-N 492.649 5.243 0 40 JKAB COc1ccc(C)cc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccs1 13497685 GWMSVYNORKRNLB-XMMPIXPASA-N 468.644 5.502 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1OC)Cc1cc2cc(C)ccc2[nH]c1=O 13500724 MGNKDEGPYIPWEX-XMMPIXPASA-N 488.636 5.130 0 40 JKAB Cc1ccc(-c2noc(-c3cc4nc(-c5ccc(Cl)cc5)cc(C(F)(F)F)n4n3)n2)cc1 13644848 LZHNPCZDSNXEGH-UHFFFAOYSA-N 455.827 6.094 0 40 JKAB Cc1nc(SCc2nnc(-c3ccc(Br)s3)o2)c2c(C)c(C)sc2n1 14200552 RERRMKLAFWRRFT-UHFFFAOYSA-N 453.412 5.783 0 40 JKAB CC(C)(C)C(=O)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1 14272062 DLMRVMRBPTUSNH-UHFFFAOYSA-N 468.214 6.473 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 14277464 GQSKAHANNUSKAP-UHFFFAOYSA-N 493.906 6.569 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(C(F)(F)F)c2)cc1 15022365 QMEQWSJFHKVUHQ-UHFFFAOYSA-N 469.492 5.387 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)c3ccc(Br)s3)o2)cc(OCC)c1OCC 16047589 RQAFYCRQNPGNMK-UHFFFAOYSA-N 482.356 5.009 0 40 JKAB O=C(NNC(=S)Nc1ccc(F)cc1F)c1ccc(COc2ccc3ccccc3c2)cc1 16185871 INYIZZGUZHSZSD-UHFFFAOYSA-N 463.509 5.328 0 40 JKAB COc1cc(CNCc2ccccc2Cl)cc(Br)c1OCc1ccc(Cl)cc1 16195463 YOWJYNMIWWCIFM-UHFFFAOYSA-N 481.217 6.633 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(-c2nc3ncccc3o2)cc1 16431632 UIBSULZTHCTXAS-FMIVXFBMSA-N 476.319 7.109 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccc(OCc2ccccc2)cc1 16480386 CEHSFRYHIMBREQ-UHFFFAOYSA-N 453.976 5.656 0 40 JKAB CC(C)Oc1cccc(C(=O)Nc2ccc3nc(NC(=O)c4cccc(OC(C)C)c4)sc3c2)c1 16575695 BCXCMRFPZFEJGZ-UHFFFAOYSA-N 489.597 6.375 0 40 JKAB CCOP(=O)(OCC)c1nc(C(c2ccccc2)c2ccccc2)oc1NCCc1ccccc1 16753902 QFWYTKVMZFQYRY-UHFFFAOYSA-N 490.540 6.401 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(Cl)c3)no2)cc1F 16846954 GOEHJEHEINLVAG-UHFFFAOYSA-N 463.943 5.391 0 40 JKAB Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nn1 16992343 LLUXFAUQZMJNFM-UHFFFAOYSA-N 493.466 6.675 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(OC(=O)C(c4ccccc4)c4ccccc4)cc3)C(=O)[C@@H]2C1 17987903 FDDSJPQUUFAILR-JWQCQUIFSA-N 451.522 5.270 0 40 JKAB Cc1ccc(-n2c(SCc3cccc4ccccc34)nc3sc4c(c3c2=O)CCN(C)C4)cc1 19995550 OXEXJJQGOKGMKJ-UHFFFAOYSA-N 483.662 6.189 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20010701 BJWWKCOMDQSQQZ-GOSISDBHSA-N 489.062 5.130 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20044344 IDDNYKSCWNMEOJ-HSZRJFAPSA-N 491.440 5.765 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 20234451 ADLKSHFXSAOGMA-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CC1=C(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)[C@H](C)NN1Cc1ccccc1C 20418475 MFLQJZZSXKUPEQ-AWEZNQCLSA-N 457.361 5.327 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 20463588 JCSQTDORHUSMTI-QYOOZWMWSA-N 476.557 5.300 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 20494088 CJWKILYFPZLJLZ-VWLOTQADSA-N 480.630 5.630 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4cccc5ccccc45)ccc32)cc1 20766023 XWKIILHYOGTGMR-UHFFFAOYSA-N 456.567 5.542 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccc(Cl)cc2)cc1 21608831 FPXASLQVZRNULU-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22430857 IBGRVQDVCXYZTE-IBGZPJMESA-N 456.995 5.030 0 40 JKAB Brc1ccc(-c2cc(-c3ccc(Br)cc3)n(-c3ccccc3)n2)cc1 22535938 DDRUPIPZJMHLMJ-UHFFFAOYSA-N 454.165 6.731 0 40 JKAB O=Cc1cn(CC(=O)Nc2ccccc2C(=O)c2ccccc2)c2ccc(Br)cc12 22568772 SMOUPZUGZIIRJG-UHFFFAOYSA-N 461.315 5.086 0 40 JKAB Cc1ccc2nc(N(C[C@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)sc2c1 22889412 JUIQAGZJDNIIJI-HSZRJFAPSA-N 456.611 6.339 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C(=O)N1CCCCC1 26116416 CWWDLNMJOFTBNY-UHFFFAOYSA-N 492.972 5.508 0 40 JKAB Cc1ccccc1NCc1nnc(SCC(=O)N(C)c2ccccc2)n1-c1cccc(C)c1C 27753240 YWXRQJQAJDKVPD-UHFFFAOYSA-N 471.630 5.560 0 40 JKAB CCCCCOc1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccco3)s2)cc1 32624656 DJFAIDVIOJEYHB-UHFFFAOYSA-N 489.597 6.785 0 40 JKAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)N3CCN(Cc4csc(C(C)(C)C)n4)CC3)c12 32935339 BKYRUVBNAVJLTM-UHFFFAOYSA-N 493.608 5.049 0 40 JKAB Cc1ccc(-c2ccc(SCc3nc(-c4cccc(Br)c4)no3)nn2)cc1C 33022105 SJXBWDJDCFJJFM-UHFFFAOYSA-N 453.365 5.865 0 40 JKAB CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 33737261 AQERJPYPGPFUKB-JTQLQIEISA-N 453.416 6.554 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)NC[C@H]2CCC[C@H](CNC(=O)Nc3ccc([C@@H](C)CC)cc3)C2)cc1 35193928 PSNUTZZEFQNGOL-ZJZGAYNASA-N 492.708 7.463 0 40 JKAB COc1ccc(N(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1 35288782 HNBFMXOTNGKBNK-MHZLTWQESA-N 499.636 6.142 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)c2ccccc2)n1C 35362899 HOKKDOAPNIREJI-IBGZPJMESA-N 491.444 5.614 0 40 JKAB O=C(c1ccc(Br)o1)N1N=C(c2ccsc2)C[C@H]1c1ccc2nccnc2c1 40266652 CWFBTKMDWISMFQ-KRWDZBQOSA-N 453.321 5.038 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 40752684 FMIMFCRXYXVFTA-RKYSZQOTSA-N 454.695 7.442 0 40 JKAB CCn1c(CNC(=O)[C@@](C)(Cc2nc3ccccc3s2)c2ccccc2)nc2ccccc21 49581047 RGODQIHQSKWXGL-MHZLTWQESA-N 454.599 5.483 0 40 JKAB Cc1ccc2cccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)c2n1 59294634 HHCSAKYQBSUAEX-ACCUITESSA-N 461.974 6.291 0 40 JKAB CC(C)c1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)cc1 67206723 AOZUISPYWZWMQE-UHFFFAOYSA-N 455.583 6.223 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)Nc1cccc(Cl)c1 67207750 HPRAKZNKMFPNFU-UHFFFAOYSA-N 475.705 5.399 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)cc1 67689377 WOPYBLDKDXEYFW-UHFFFAOYSA-N 478.017 5.952 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3C[C@@H]3O[C@]4(CC[C@@H](C)CO4)[C@@H](C)[C@@H]32)C1 70691571 CZCROZIJKBXZDP-LDCFYIPZSA-N 456.667 6.285 0 40 JKAB biogenic CCOc1ccc(NC(=O)Cn2c3ccc(OC)cc3c3[nH]c(=S)n(CCC(C)C)c(=O)c32)cc1 71328590 QTUMHMQFMFMSKQ-UHFFFAOYSA-N 494.617 5.106 0 40 JKAB CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\CO)C(O)(O)O 95933324 IADHQFKVVDBWOY-GDXSTRLUSA-N 474.726 7.188 0 40 JKAB biogenic COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4C[C@@]5(C)C[C@H]4CC(C)(C)C5)c3n2)c1 100605114 RXAJVKRNCZWMGM-GYCJOSAFSA-N 472.511 5.465 0 40 JKAB COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@H](C4)[C@H]23)ccc1OCc1ccccc1 100872304 WMYNNKDBHMSULI-QTNNQRCCSA-N 451.613 5.676 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@@H](C)[C@H]4C[C@@H]5CC[C@@H]4C5)c3n2)s1 102004067 RLIMDWLWISTTIC-DSJMHWKBSA-N 462.541 5.594 0 40 JKAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 102247482 JMAJSYOEYREZQO-HYFFOGBASA-N 494.064 6.102 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3Cl)CC(O)=C2[C@H]1c1ccc(C)cc1 102925361 WDMRUCARNKVQNA-WTYVLRPYSA-N 456.973 7.218 0 40 JKAB Cc1cc2nc(-c3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)oc2cc1C 108207628 BEECNORSCGMNRK-UHFFFAOYSA-N 467.377 7.885 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@@H]3C2=O)c1 137915429 JMMLNUUELLOJTF-NYVOZVTQSA-N 492.497 6.031 0 40 JKAB O=C(COC(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1ccc(Cl)c(Cl)c1 138732216 STRRWQDOGLIWHJ-UHFFFAOYSA-N 497.684 5.566 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 222575149 UKWSHCNUZWBXPV-VWLOTQADSA-N 482.983 5.024 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 222656908 QSLUEJWSAGEYPR-FQEVSTJZSA-N 453.435 5.418 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C)cc1 222674207 DYSFFLSDPFPPIH-RUZDIDTESA-N 493.445 5.076 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 222752918 WERRGMWWYMMWHI-AREMUKBSSA-N 497.010 5.270 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1C 222788756 ZIKIQQKAEQCJOM-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB Cc1ccccc1N(CC(=O)NCc1cccc2ccccc12)S(=O)(=O)c1ccc(Cl)cc1 222848336 VGPVWSJVSJDZAS-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB O=C(NCc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 222861032 XNJOWNGXQBAHFG-UHFFFAOYSA-N 491.440 5.005 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 223481603 QNJMDWZSHCQPBJ-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 223582677 IFSPJJYKUSRYFR-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCC2=CCCCC2)cc1 223756551 DNUGQOHWQMPQLC-UHFFFAOYSA-N 490.625 5.321 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(CC)cc1 223847264 YTEWXKWFHSPOLF-XMMPIXPASA-N 477.476 6.212 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c1 223907040 COHUJBKLCPDUFD-FTJBHMTQSA-N 469.614 5.124 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1C 224000089 RXJURFWMYUGCQF-SFHVURJKSA-N 477.432 5.465 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224006276 YKLPDXANHRVINS-LJAQVGFWSA-N 484.684 6.083 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(N4CCCc5ccccc54)nc3)CCOCC2)cc1 224028224 UAXUDGZTUGDNGW-UHFFFAOYSA-N 476.621 5.340 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 224198561 SMGWOWODFUUFOG-AREMUKBSSA-N 463.021 5.357 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccc(OC)cc3)c2)cc1 224271766 CSLFCRYIVRGBEE-UHFFFAOYSA-N 463.530 5.492 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 224439287 RHSVQFGVJQQKNO-LJQANCHMSA-N 473.853 5.682 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 224476507 NEQYZILISBNLNT-LJQANCHMSA-N 476.231 5.786 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224476857 PLOYCZYCZLDWBA-DQEYMECFSA-N 476.001 6.571 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1cccc(Cl)c1 224492385 LZTKFKCITDSVOO-UHFFFAOYSA-N 450.966 5.280 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 224559664 TYHKCLMSJPOFMA-BJKOFHAPSA-N 478.980 5.851 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1 224599109 QTVKZSFACSECJD-RPWUZVMVSA-N 459.596 6.017 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224733549 AMDGASACNHNDRG-QHCPKHFHSA-N 466.691 5.711 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224733879 XSKALTQHVHJIKF-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 224747893 LQOPMXOPFDYSOK-DEOSSOPVSA-N 480.630 5.083 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1cc(Cl)ccc1Cl 224750864 ZXPAWSQLDJJDBK-UHFFFAOYSA-N 495.403 5.071 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCCC2)c1 224885046 VZXOWPTWGIHRQN-PKTZIBPZSA-N 453.011 5.924 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 224911994 HDNLUKDTVYIUOI-XMMPIXPASA-N 456.652 5.065 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 225195576 CABQGDKRUJUBEB-NRFANRHFSA-N 467.462 5.560 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225311855 VQLMMFMDMBLIFF-KGLIPLIRSA-N 473.803 5.660 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 225312538 LAAAICGQGACQRB-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB O=C(CCc1c(Cl)cccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225351296 IKOCZIDGOBIIOC-UHFFFAOYSA-N 453.413 5.860 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 225399347 FVWIHVADCXZKIA-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 225460132 XBTURAJAYHRFRW-SANMLTNESA-N 497.010 5.414 0 40 JKAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCSc1ccc(Cl)cc1 225468389 ZFIVTRQREXBJSN-HNNXBMFYSA-N 483.859 5.138 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 225484038 UPIBINHJBLVERK-MUUNZHRXSA-N 474.620 5.541 0 40 JKAB COc1ccc(Cn2c(SCc3cc(C)ccc3C)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 225544075 FSGXLPHYDZUBDP-UHFFFAOYSA-N 481.621 6.358 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 225614688 URUDJOSWJIWANF-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)c1 225682842 ZIKHVGFLPMEBBC-NSOVKSMOSA-N 495.652 5.490 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225697803 XJEZHJLUFYBKIZ-QGZVFWFLSA-N 467.462 5.211 0 40 JKAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccc(Nc5nc(C)cc(C)n5)cc4)cc32)cc1 225912767 GIFNNBSIDOYIHD-UHFFFAOYSA-N 493.567 5.301 0 40 JKAB S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(Oc2ccccc2)cc(Oc2ccccc2)n1 225972014 DBUHDKTWCSOPAG-UHFFFAOYSA-N 496.636 6.860 0 40 JKAB C[C@H]1CC[C@@H](C)N1[C@H]1CCCN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)C1 245225394 UHEKSDAEVXTPOK-ZCNNSNEGSA-N 497.734 5.094 0 40 JKAB O=C(N1CCC(c2cccc(Cc3ccccc3)n2)CC1)C1(Cc2ccc(F)cc2)CCOCC1 257278719 ODJAUXLJRFHVBK-UHFFFAOYSA-N 472.604 5.557 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260917405 DFCDJOMHGFPQJS-UZLBHIALSA-N 471.450 5.341 0 40 JKAB Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1 299872277 NEAZTFMKMHWEKU-GLSOUADPSA-N 458.668 5.033 0 40 JKAB in-vitro COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1cccc2ccccc12 408560293 YODYOGDZVMXRIX-MHZLTWQESA-N 475.997 6.859 0 40 JKAB CCCc1nc(S/C(=C\c2ccccc2OCc2ccc(Br)cc2)C(=O)O)n[nH]1 408632133 NRBRTCCPIYQPDM-PDGQHHTCSA-N 474.380 5.317 0 40 JKAB O=C(O)/C(=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1)Sc1nc2ccccc2[nH]1 408633389 KGFHJAGSBAHESE-MTJSOVHGSA-N 471.365 6.667 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccc(F)cc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408634784 UNNZPDCFKHVJRD-BKUYFWCQSA-N 481.936 6.061 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408645694 ALOPZSUXDMIKMA-SKGAXEKPSA-N 468.767 5.746 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)cc1 408648213 WBRMETIMVVXVGN-UHFFFAOYSA-N 488.540 5.199 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(Cl)ccc2Cl)cc1 408680399 YQTCGUPANUMQSH-UHFFFAOYSA-N 453.325 6.133 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(F)cc3)nn2-c2ccc(Br)cc2)c1 408693716 CJIUVCIIFRRZIN-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 408695519 VUMFIYIVRKVAIZ-QFIPXVFZSA-N 493.412 5.899 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cccc(Cl)c3C)n2)cc1Cl 408696484 AEWNSUZVEYHMDR-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB O=C(COC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccccc2)n1)c1ccc(Cl)cc1 408698256 OGQWDFWOYWLMOG-UHFFFAOYSA-N 452.297 5.281 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408705151 YXTRGNLXOLHFJK-RUZDIDTESA-N 450.991 5.983 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)cc2-c2cccc3ccccc23)cc1 408726085 RYLNHYHTPOBULX-UHFFFAOYSA-N 482.381 7.016 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)ccc1OCc1ccc(Cl)cc1 408735519 UCHVMKJDOZJPEV-UHFFFAOYSA-N 466.990 6.574 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccccc3OCc3ccc(Cl)cc3)S2)cc1 408776078 LPUIRGRITLDQFP-GJFKPFFXSA-N 450.991 6.081 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cn(Cc4ccc5ccccc5c4)c4ccccc34)S2)cc1 408776625 XOMLJCZFXNEQLE-DDIUQFJASA-N 489.644 7.005 0 40 JKAB O=C(NCCSc1ccccc1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408973180 JHKFJRJDVZAZPS-SANMLTNESA-N 462.640 5.025 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccccc1Cl 409011766 HNCLHCVHQBSVBV-UHFFFAOYSA-N 497.831 5.519 0 40 JKAB Clc1ccc(-c2c(-c3ccccc3)nn3c(-c4ccccc4)cc(-c4ccccc4)nc23)cc1 409061258 YOSSXPZVDDYIPX-UHFFFAOYSA-N 457.964 8.051 0 40 JKAB CCc1ccc(-n2c(SCCOc3ccc(C)cc3)nnc2-c2ccc(Cl)cc2)cc1 409091503 UVXREBFXBSNARP-UHFFFAOYSA-N 450.007 6.630 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Br)cc2)C(=O)N1CC1CCCCC1 409139191 BCJWULISSAPHRM-HYARGMPZSA-N 486.431 6.645 0 40 JKAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 409253809 VMFOUUJDBXIIGA-UHFFFAOYSA-N 462.921 5.007 0 40 JKAB C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 409337745 ZQVJOZQKEPSPLF-QFIPXVFZSA-N 483.608 5.797 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3C)o2)cc1 409340921 CEZMSIDOVHMFOB-UHFFFAOYSA-N 462.369 5.013 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C2=O)c1 409360557 QEQNVCGFZXBGNL-MTJSOVHGSA-N 450.491 5.378 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 409389036 ONQOLUWOYOAZRN-UHFFFAOYSA-N 489.012 5.651 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C(C)C)ccc2C)c1 409410273 LZGNXQWCQSUQCO-UHFFFAOYSA-N 450.604 6.097 0 40 JKAB CCn1cc(NC(=O)COc2ccc([C@@H]3OC[C@@H](c4ccccc4Cl)C[C@H]3C(C)C)cc2)c(C)n1 585293419 WJWCQTVPIGDYHA-VSPOGIRPSA-N 496.051 6.400 0 40 JKAB CCOc1ccccc1CN1CCOCCOc2ccc(C(C)C)cc2Cc2cccc(c2)C1 643565269 ABRFGBBPPVSDLQ-UHFFFAOYSA-N 459.630 6.211 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)C1 643579826 MAMUONCZMLDDRU-UHFFFAOYSA-N 473.661 5.447 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccc(OC)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582007 HRAJGNKTPZOGFT-VPUSJEBWSA-N 478.633 5.564 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)c1ccc(F)cc1 643584370 OLVNIEQSSHSQAM-QHCPKHFHSA-N 454.586 5.408 0 40 JKAB CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cccc(F)c2)Cc2cc(F)c(F)cc21 643588079 AOUGUMHUXJNLQF-UHFFFAOYSA-N 495.545 5.005 0 40 JKAB COc1ccc(C(=O)Nc2sc(C(C)C)cc2C(N)=O)cc1COc1ccccc1Cl 653698 RJRPCRFRKGQAFO-UHFFFAOYSA-N 458.967 5.464 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F)N1CCCCCC1 714913 JHLGEGSPKXCOGV-LSDHHAIUSA-N 461.315 5.866 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)NCCc2ccccc2)cc1 884203 YUVZTSREUXONHF-UHFFFAOYSA-N 485.653 5.273 0 40 JKAB Cc1ccc(-c2csc3ncn4c(SCC(=O)N5c6ccccc6C[C@@H]5C)nnc4c23)cc1 1373391 NTBCNNVTAKGOHJ-INIZCTEOSA-N 471.611 5.384 0 40 JKAB O=S(=O)(c1ccc(Cl)c(F)c1)N1CCC(n2c(C(F)(F)F)nc3cc(F)ccc32)CC1 1380463 BQUWDPPOLUYPHH-UHFFFAOYSA-N 479.858 5.013 0 40 JKAB COc1cc(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cc(OC)c1OC 1431707 IDPQBUFBFHEMEB-UHFFFAOYSA-N 489.372 5.188 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccc(F)cc2)cc1OC 1440038 WFRRYCNIPMWKJP-UHFFFAOYSA-N 476.504 5.251 0 40 JKAB biogenic,in-vitro CC(=O)N(C(C)=O)c1ncc(-n2nc(-c3ccccc3)cc2-c2ccccc2)c(-c2ccccc2)n1 1638206 UJHYBLHIFLMKDB-UHFFFAOYSA-N 473.536 5.563 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OCCc4ccccc4)ccc3c2=O)cc1 1769137 BTESIMLEUDCXQQ-UHFFFAOYSA-N 456.416 6.234 0 40 JKAB COc1cc(C(NC(=O)c2ccc(C)cc2)NC(=O)c2ccc(C)cc2)ccc1OCc1ccccc1 1792840 YFZYVWYOUBGLRA-UHFFFAOYSA-N 494.591 5.750 0 40 JKAB c1nc(Oc2ccc(Oc3ncnc4sc5c(c34)CCCC5)cc2)c2c3c(sc2n1)CCCC3 1908941 HOAYMSNDRKUDOV-UHFFFAOYSA-N 486.622 7.038 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 2063410 ADYIQYBWFGGOEK-UHFFFAOYSA-N 457.711 6.172 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(C)cc1 2074376 LZRVMQVLJJNFEF-UHFFFAOYSA-N 486.641 6.280 0 40 JKAB CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCCCC2 2085629 ONFMKQXBBUDMIB-UHFFFAOYSA-N 461.583 6.460 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCc1ccccc1Cl 2157459 CNFKUHLQHYKETM-UHFFFAOYSA-N 490.983 7.115 0 40 JKAB biogenic O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccc(F)cc1F 2194860 IHTRVBIVGDOYLF-UHFFFAOYSA-N 456.905 5.597 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)c(C)c1 2223853 ZEQCDGHVORXMKF-UHFFFAOYSA-N 466.994 5.896 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)Nc1ccc(Cl)cc1 2228911 DTGHDARCMACDOQ-UHFFFAOYSA-N 459.358 5.624 0 40 JKAB COc1ccc(CCn2c(N)c(C(=O)NCc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 2254231 WZLJWRWMYQYIDE-UHFFFAOYSA-N 485.975 5.001 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)c3ccc(Br)cc3)sc3c2CC[C@@H](C)C3)cc1 2291513 BUMJGMSHNNXIMH-CQSZACIVSA-N 499.430 6.149 0 40 JKAB COc1cc(-c2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc(OC)c1OC 2308498 ONKSOLHYRAUKOC-UHFFFAOYSA-N 455.323 5.182 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(Cl)cc2)cc1Cl 2338649 WFABWXSQILSKIE-UHFFFAOYSA-N 486.384 5.376 0 40 JKAB Cc1ccc(-c2cn3c(C(=S)Nc4ccccc4C)c(-c4ccccc4)c4c3n2CCCC4)cc1 2342192 MYWHLMBEWCIXNN-UHFFFAOYSA-N 475.661 7.816 0 40 JKAB COc1ccc(Oc2cnc(N)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2O)cc1 2353402 ZVXIPCYQTHGFRY-UHFFFAOYSA-N 484.339 6.118 0 40 JKAB biogenic CC(C)c1ccc([C@H](Nc2ccccc2)[P@@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1 2374209 NDJSHYUDDQBHNA-BIMVPBQRSA-N 490.628 7.940 0 40 JKAB Cc1sc2nc(SCc3cccc(C(F)(F)F)c3)n(Cc3ccco3)c(=O)c2c1C 2382710 KUFAVPIVEURBPM-UHFFFAOYSA-N 450.507 6.027 0 40 JKAB COCCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccc(Cl)cc1 2637841 WJZQFDOPONADBA-UHFFFAOYSA-N 452.967 5.129 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)[C@H](CCSC)N3C(=O)c4ccccc4C3=O)cc2)cc1 2650818 BWXCYWPEABEWQP-DEOSSOPVSA-N 490.581 5.234 0 40 JKAB COc1ccc(CCNc2nc3c(-c4ccc(Cl)cc4)nnn3c3ccccc23)cc1OC 2688962 KCUKXIANYVLTEE-UHFFFAOYSA-N 459.937 5.270 0 40 JKAB COc1ccc(-c2nnc3c4cc5c(cc4n(Cc4ccc(C)cc4)cc2-3)OCCO5)cc1OC 2691933 OVUOHEJJNGQZSQ-UHFFFAOYSA-N 467.525 5.348 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(F)cc2)n2ncnc2N3)c(OC)c1OC 2707404 XUKVYBLFZXKJAH-DNQXCXABSA-N 486.503 5.003 0 40 JKAB CCOc1cccc(-c2cc(C(=O)NCc3ccc(Cl)c(Cl)c3)c3ccccc3n2)c1 2764755 BQMQBFUNJIYQRX-UHFFFAOYSA-N 451.353 6.537 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3011197 QUBKKQXPUFMNSH-KDOFPFPSSA-N 464.831 5.178 0 40 JKAB O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@H]1Sc1ccc(F)cc1)c1ccc(Cl)cc1 3227062 QSJKIMHPSRHLHT-BJKOFHAPSA-N 469.990 6.499 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3229358 GBOBCLLIIPGKQA-UHFFFAOYSA-N 473.406 6.565 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cccc(I)c3)ccc21 3253772 DPKIQHSPAHKABQ-UHFFFAOYSA-N 498.320 5.215 0 40 JKAB CSc1cccc(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)c1 3266776 AXISISATAZDBLD-UHFFFAOYSA-N 471.991 5.566 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)Nc1ccccc1OC(F)F 3271438 XCFMSAGLHKKTER-UHFFFAOYSA-N 496.897 6.261 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](Sc2nnc(-c3ccccc3)n2Cc2ccco2)c2ccccc2)c1 3284566 PAWDLDYBHYQTIE-AREMUKBSSA-N 494.620 6.675 0 40 JKAB COc1ccccc1-n1c(SCc2ccc(Br)cc2F)nnc1-c1cccs1 3291449 RZJSSOCNHRSGCJ-UHFFFAOYSA-N 476.396 6.198 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1 3299767 PMBIUVUGUYFHEM-UHFFFAOYSA-N 492.380 5.623 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1 3337847 BIWKMXLFERMWGR-HXUWFJFHSA-N 494.613 5.129 0 40 JKAB Cc1cc(Br)cc(Cl)c1OC(=O)c1ccccc1I 3354015 ORVMIEOMMSJEQU-UHFFFAOYSA-N 451.485 5.235 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Br)cc2)cc1NC(=O)COc1ccccc1 3361537 FNNHOBGGMGXLDY-UHFFFAOYSA-N 460.349 5.372 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)N(C)Cc1ccc(OC(F)F)cc1)oc1ccccc12 3384519 GXPISAUXUPGIFX-HNNXBMFYSA-N 454.473 5.655 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)Nc1cccc2nsnc12 3413872 YEZPAERIUSHXMN-UHFFFAOYSA-N 472.448 5.249 0 40 JKAB Cc1ccc(-c2nc(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)cs2)cc1 3415548 YUEPTCAPFUIBKZ-GOSISDBHSA-N 454.646 5.910 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2cc3sc(=O)oc3c3ccccc23)cc1 3653904 PUNDJJQYBLDIBX-UHFFFAOYSA-N 489.574 5.606 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)cc1)/C(=C/c1cccs1)c1ccc(-c2ccccc2)cc1 6190402 UVQPIWCKIXECIZ-SGWCAAJKSA-N 466.606 6.431 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1 6288767 KSSSPUKQEDZNMF-UHFFFAOYSA-N 472.353 5.937 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]12 6632119 YHZHHIWVYMKDCH-LCAOSWTRSA-N 489.615 6.409 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Nc3nnc(SCc4ccc(Cl)cc4)s3)sc2c1 8440010 NAFRFPSEQJOICM-UHFFFAOYSA-N 466.440 6.913 0 40 JKAB O=C1[C@H](c2ccccc2)[C@]2(c3ccccc3)C[C@H](c3ccccc3Cl)Sc3ccccc3N12 8452115 AWZIGAYVRXOJKO-IUAQSZDVSA-N 468.021 7.603 0 40 JKAB CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@@H](C)C[C@H]3[C@@H]2c2cccs2)n1 8455415 XEKLZCIREFFVCS-CLVZIYIASA-N 471.051 6.362 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1cn(CC(=O)N2CCCCC2)c2ccccc12 8589609 CKCTYIUARUYDDP-UHFFFAOYSA-N 472.010 5.047 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2OC32CCN(Cc3ccccc3)CC2)cc1 8717742 FVDXDMJXMIFHSJ-AREMUKBSSA-N 469.585 5.240 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 8769232 IEHQTUWCFYFTOH-UHFFFAOYSA-N 483.446 5.700 0 40 JKAB Cn1c(Sc2ccc(Cl)cc2Cl)c(C(=O)Nc2ccc(Cl)cc2)c2ccccc21 8857350 YNPRIHPOHVRMMR-UHFFFAOYSA-N 461.801 7.542 0 40 JKAB Cc1cc(C)c(S(=O)(=O)c2ccc(Cl)cc2)c(Sc2ccc(Br)cc2)n1 8885113 WSIILLSOXRHNEL-UHFFFAOYSA-N 468.825 6.098 0 40 JKAB CC1(C)[C@@H](N(O)C(=O)NC2CCCCC2)N(C2CCCCC2)C(=O)N1CCc1ccc(F)cc1 8934168 CYWWMNHPZRCJEQ-HSZRJFAPSA-N 474.621 5.277 0 40 JKAB O=C(c1ccccn1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 8958904 NTNGQELQUNURAO-ONINPHDUSA-N 462.380 6.825 0 40 JKAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](CCCC)NC(=O)OCc3ccccc3)c12 9034105 MAXWSXGBXBHWCQ-JOCHJYFZSA-N 479.573 5.835 0 40 JKAB biogenic CCOc1ccc2nc(Sc3ccc(Cl)cc3)c(/C=C3\N=C(c4ccccc4)OC3=O)cc2c1 9066179 YYPCGYXBAZNAJO-JLPGSUDCSA-N 486.980 6.783 0 40 JKAB O=C(CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1ccc(Cl)cc1 9118424 OUXLUHPIAKSITL-UHFFFAOYSA-N 456.011 5.428 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@@H]2c2ccc(Cl)cc2)cc1OC 9124631 GCGDZCICOPMPCW-SANMLTNESA-N 489.959 5.241 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)Nc1cccc(C(F)(F)F)c1 9288487 LPGAWFCQZDOBSH-DEOSSOPVSA-N 463.459 5.679 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2C)CC1=O 9292713 XIWNWJWDWCQPTE-OAQYLSRUSA-N 455.558 5.343 0 40 JKAB Cc1c(OC(=O)C2CCC(CNC(=O)OCc3ccccc3)CC2)ccc2c3c(c(=O)oc12)CCC3 9304200 ZBNWDFJZWLYTJL-UHFFFAOYSA-N 489.568 5.228 0 40 JKAB O=C(Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1)c1ccc(Cc2ccccc2)cc1 9366642 AEFJJRHFHFVTIS-UHFFFAOYSA-N 485.556 6.692 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccccc1C(=O)Nc1ccccc1 9376190 YBMYHOWVPNEOEC-UHFFFAOYSA-N 479.562 5.404 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@H](C)c1ccc2cc(OC)ccc2c1 9463601 AGZHLDORUDHJDV-MRXNPFEDSA-N 458.480 5.458 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2ccc(Cl)c(Cl)c2)cc1C 9599296 OPSJELTTXATZJT-UHFFFAOYSA-N 488.484 7.234 0 40 JKAB COc1ccccc1-n1cnnc1SCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 9646396 WGNZTGGIVCXMLW-OAQYLSRUSA-N 474.611 5.248 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(oc3ccccc32)c1=O 9751246 NPMDJLWTEBRIOT-UHFFFAOYSA-N 489.519 5.938 0 40 JKAB O=C(CCNC(=O)Nc1ccccc1)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 9764990 FNUDOPCTOLAWGK-NRFANRHFSA-N 460.965 5.281 0 40 JKAB COc1ccc(-c2nn(Cc3ccccc3)cc2[C@@H]2Nc3ccccc3C(=O)N2C2CC2)cc1OC 9781879 HJZPKVARICLFDP-MUUNZHRXSA-N 480.568 5.345 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccc(C)c(C)c1 9834249 KIXTZNYFYNIKNR-UHFFFAOYSA-N 483.593 6.042 0 40 JKAB Cc1noc(C)c1COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1 9847179 BQQXIPPJSDGSKY-AREMUKBSSA-N 469.497 5.370 0 40 JKAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)n2Cc2ccco2)c1 9868759 JNPUAEINMRLQJO-SJORKVTESA-N 480.565 5.092 0 40 JKAB O=C(CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)N1CCc2ccccc2C1 9882697 PGTZMZRPBCMJIX-UHFFFAOYSA-N 484.606 5.690 0 40 JKAB COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1OC 10059205 NDMAYWCHGPOJRQ-LJAQVGFWSA-N 473.569 5.009 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCSCc3ccccc3Cl)c2)cc1 10314272 HNMQEUYTFASENH-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2ccc(Cl)cc2C)cc1 10449529 ADNFGGYXLPGUOC-UHFFFAOYSA-N 469.006 5.132 0 40 JKAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4cccc(OC)c4o3)cs2)cc1 10748480 NVGJNSMRLYOHCO-UHFFFAOYSA-N 499.614 5.238 0 40 JKAB COc1cc(-c2nnc3sc(-c4cc(-c5ccccc5)nc5ccccc45)nn23)cc(OC)c1OC 12409723 ITOZKDBBWCYIEW-UHFFFAOYSA-N 495.564 5.761 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)Nc1ccccc1 12524870 XWQHZKMXQRXFMY-UHFFFAOYSA-N 459.962 5.800 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)cc12 12533620 XNDROVLUKYRLMB-PYXYBPNLSA-N 468.066 6.443 0 40 JKAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(F)cc1)c1nc2ccccc2s1 12600316 LEKVLPSQBQJOLM-UHFFFAOYSA-N 495.601 5.589 0 40 JKAB CCOc1ccc(-c2nnc(S[C@@H](C)C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)o2)cc1 12697006 NVKAIKMLAYBYSH-STQMWFEESA-N 466.390 5.800 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1 12705362 JDLWZUUXHSFLIN-MUUNZHRXSA-N 499.586 6.246 0 40 JKAB O=C(Nc1ccc(-c2nc(-c3ccccc3)n(Cc3ccc(F)cc3)n2)cc1)c1ccccc1F 12712252 YPKMXSQTRHFYIO-UHFFFAOYSA-N 466.491 6.191 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)NCc3ccco3)n2[C@H]2CCCC[C@@H]2C)cc1 12784651 HVPWRVJSIBQYPR-FVJLSDCUSA-N 454.596 5.095 0 40 JKAB Cc1sc2nc(CN3CCCCC3)nc(Sc3nnc(-c4ccccc4Cl)o3)c2c1C 12813237 GECYQHCBCZFVTK-UHFFFAOYSA-N 472.039 6.149 0 40 JKAB O=C(Nc1cccc(I)c1)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 12886294 TXZMYEOFWULXHJ-AGUYFDCRSA-N 459.418 5.232 0 40 JKAB Cc1cc(-c2csc(NC(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)n2)c(C)n1C 12926779 RJSNKBLLQQYOOB-HSZRJFAPSA-N 457.555 5.472 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13030401 PMXXXZLKQSETOQ-UHFFFAOYSA-N 459.899 6.276 0 40 JKAB CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1 13042011 AMBLFJPECQIFQV-UHFFFAOYSA-N 473.447 5.990 0 40 JKAB COc1cc(-c2nn(CN(C)Cc3ccc(Cl)cc3Cl)c(=S)o2)cc(OC)c1OC 13071506 ZCPDNLLAGPXNNX-UHFFFAOYSA-N 470.378 5.295 0 40 JKAB Clc1ccccc1N1CCN(c2cc(-c3ccccc3)c3cc4c(cc3n2)OCCO4)CC1 13130265 CFTJBCKVWJPNLA-UHFFFAOYSA-N 457.961 5.653 0 40 JKAB Cc1ccc(OC(F)F)c(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@H](C)[C@H]2C)c1 13149937 PNBXZCAIGSODJH-CSODHUTKSA-N 486.584 6.279 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2OC)C(=O)c2cccs2)c1 13497395 IVYRUJZORHDMJA-AREMUKBSSA-N 492.641 5.598 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498504 AZYLCAOPRWBYBX-AREMUKBSSA-N 470.621 5.338 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C)cc2)cc1 13502352 NUPNBBMJLCBQPV-AREMUKBSSA-N 457.574 5.236 0 40 JKAB COc1ccccc1-n1c(/C=C/c2ccc(F)cc2)nc2ccc(I)cc2c1=O 13564207 FUJAUWKYYVAFOR-MDWZMJQESA-N 498.295 5.308 0 40 JKAB CN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)c2cn(Cc3ccccc3)c3ccsc23)CC1 13565079 DTVGPLHMCRDJCG-UHFFFAOYSA-N 487.625 5.216 0 40 JKAB CCOc1ccc(C(=O)CSc2nnc(-c3sccc3C)c(-c3sccc3C)n2)cc1 13566502 SFBRUEOEEBYICN-UHFFFAOYSA-N 467.641 6.319 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc2Cl)c(C)c1 14154206 GGJVVDSGDXIXQU-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB Cc1ccc2nc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)sc2c1 14274542 HJVMJECBJAWOMG-WEVVVXLNSA-N 488.421 6.698 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3O)oc2c1 14275013 QIRXPCKALWDGCX-UHFFFAOYSA-N 482.359 5.398 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1NC(=O)c1cccs1 14278740 BHSGETQJEQUCSB-UHFFFAOYSA-N 487.364 6.828 0 40 JKAB C[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)c2C(N)=O)C1 14279117 LGRYKWKMLBBVIU-NTYUQYKDSA-N 475.397 6.191 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2Cl)CC1 14279284 CSLDQEUOZJFLDT-UHFFFAOYSA-N 478.420 5.076 0 40 JKAB COc1ccc(-c2nnc(SCc3csc(Nc4ccc(C)cc4)n3)n2C[C@@H]2CCCO2)cc1 15230588 MAIWOHDHUGZWDQ-QFIPXVFZSA-N 493.658 5.934 0 40 JKAB Cn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1cc(=O)c2cc(Cl)ccc2[nH]1 15865341 HWZOBVLOOSHTMK-UHFFFAOYSA-N 469.010 5.479 0 40 JKAB Cc1ccc(OCC(=O)NC(=S)Nc2nc(-c3ccc(Br)cc3)cs2)c(C)c1 16285011 LHAATNYIOADPSR-UHFFFAOYSA-N 476.421 5.081 0 40 JKAB COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)COc1cccc(C)c1 16349816 PXOJRCICILBVNB-UHFFFAOYSA-N 487.339 5.358 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4oc(-c5ccccc5C)nc4c3)o2)cc1Cl 16363068 KWFXDUUEQOWYDH-SDNWHVSQSA-N 468.940 7.677 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccccn2)cc1 16789539 IQWFPZPHNSTHQX-UHFFFAOYSA-N 467.554 5.222 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)CCOc3ccccc3)c2-c2nc3ccccc3s2)C1 16890362 QLENWQVRHDLTJU-UHFFFAOYSA-N 477.611 5.337 0 40 JKAB CCc1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 16903544 XMTVSOCNKKINNG-NFBKMPQASA-N 490.003 5.213 0 40 JKAB O=C(Nc1ccc2c(c1)CCC2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 18210241 PLZSNHMKRAWKRQ-UWJYYQICSA-N 470.451 5.013 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1N1CCCC1=O 20046335 VHZNWWSYPSAHTP-UHFFFAOYSA-N 472.950 5.069 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)N[C@H](C)c3ccc(C)cc3C)cc2)S(C)(=O)=O)cc1 20110949 SDMSYEASKXMTFC-OAQYLSRUSA-N 450.604 5.069 0 40 JKAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(C)cc1 20457055 JNDULFMQRANHHW-UGKGYDQZSA-N 483.461 5.111 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc3o2)cc1 20970729 HHOPBBVBAOYELR-UHFFFAOYSA-N 469.349 7.277 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2cc(C)c(I)c(C)c2)c1 21595708 SORURXWGPDTIRL-CQSZACIVSA-N 482.387 5.212 0 40 JKAB O=c1c2oc3ccccc3c2nc(SCc2nc(-c3ccc(Cl)cc3)no2)n1C1CCCC1 21657929 WZJGIERXEHTLTL-UHFFFAOYSA-N 478.961 6.254 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)c3occc3CS(=O)(=O)c3ccccc3)n2)cc1 22020255 LFMIFASDIJYAFK-UHFFFAOYSA-N 482.583 5.418 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 22429303 JMODUNKRRYKEKL-LJQANCHMSA-N 487.021 5.120 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431991 TYSYRBSSKAWWCV-HSZRJFAPSA-N 487.021 5.120 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 22532743 ZXMAQVWJQVIJPQ-KWUUDPFMSA-N 451.953 6.072 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3cc(Cl)cc(Cl)c3OC)cc2s1 22573147 VYWSOFVZLJILBQ-VMPITWQZSA-N 464.374 6.002 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1 22706304 FDDZOWUJPOHKIL-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2cccc(C)c2C)cc1 22743695 VFBZTUJCXSYLQN-UHFFFAOYSA-N 486.395 6.399 0 40 JKAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1Cl 22917379 LHOGKHCSXPNVQY-HSDHKRTLSA-N 460.021 5.659 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2ncnc3sc(C)c(C)c23)cc1 25398129 QZPANCHEJIXTMR-JOCHJYFZSA-N 488.638 5.787 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(Cl)c(C)c3)CC2=O)cc1 27792625 YVGNIJVRBTYJSJ-IBGZPJMESA-N 475.976 5.606 0 40 JKAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3ccco3)N3CCC(C)CC3)no2)cc1 28296155 PPBOCDNPBUZFRM-HSZRJFAPSA-N 451.567 5.172 0 40 JKAB O=C(NCc1ccco1)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)S(=O)(=O)c1ccccc1 32639070 HYARQRLPBYNVJC-HAHDFKILSA-N 467.930 5.324 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C(=O)N2CCCCC2)c2ccccc2)nc2ccccc2c1=O 32714708 RAFCJXFXNIZDHS-VWLOTQADSA-N 469.610 5.540 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3nn(-c4ccccc4F)cc3Br)n2)cc1 32932071 UYNVBRMBORKVBY-UHFFFAOYSA-N 457.328 5.458 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3ccccc3F)nc2c1 33074201 GHTZNRQJFAUUDO-UHFFFAOYSA-N 475.589 5.210 0 40 JKAB Cc1ccc(-c2noc(CSc3nc4c(-c5ccccc5)cn(C)c4c(=O)n3CCC(C)C)n2)cc1 33114621 HSKNHWQETUHCOJ-UHFFFAOYSA-N 499.640 6.099 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NCCC1=CCCCC1 33629830 GEZUMPGXVZCUSA-UHFFFAOYSA-N 483.417 5.180 0 40 JKAB O=C1N=C(Nc2ccccc2C(=O)O)S/C1=C/c1ccc(OCc2ccccc2Cl)cc1 35042736 WTRXXAJWZNMSJH-FYJGNVAPSA-N 464.930 5.700 0 40 JKAB COc1cc(/C=C2/SC(Nc3ccccc3C)=NC2=O)ccc1OCc1ccccc1Cl 35645430 ALEISFLWCRKKGN-OEAKJJBVSA-N 464.974 6.318 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 38753422 QONHZXGPJXJMNP-JOCHJYFZSA-N 477.413 5.456 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(Br)cc1 54956590 FGWLTNQDGVDBPY-UHFFFAOYSA-N 450.380 5.024 0 40 JKAB CCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)cc1 64985535 ALEFNQRCPFLXFX-VWLOTQADSA-N 478.614 5.142 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 67216445 QWSWWLPLELGFRG-UHFFFAOYSA-N 471.991 5.230 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)cc1Cl 67217613 XAHOAPFYCAHRIF-UHFFFAOYSA-N 477.945 5.418 0 40 JKAB CCOc1ccccc1C(=O)N1CCC(c2nc(Oc3ccccc3)cc(-c3ccsc3)n2)CC1 72397238 UMZSGJFOXYJCHJ-UHFFFAOYSA-N 485.609 6.416 0 40 JKAB COc1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc1O 79192359 VCMBEXOPWDHANP-ZRVHFQGWSA-N 494.540 5.029 0 40 JKAB COc1cc(-c2nnc3sc(-c4ccccc4Oc4ccccc4)nn23)cc(OC)c1OC 95101154 VAFKDQAUCUTNLQ-UHFFFAOYSA-N 460.515 5.338 0 40 JKAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(SC(F)F)cc1 96682211 FKYLWMDMAKAYJI-UHFFFAOYSA-N 467.585 5.347 0 40 JKAB COc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)/C=C/c4ccccc4)nn32)cc1 101018666 HATNBKUHVNRZOY-NRESZANFSA-N 483.959 5.648 0 40 JKAB CN1c2ccccc2C(C)(C)[C@]12C=C(c1ccccc1)C=C(c1ccccc1)[C@H]2C(=O)c1ccccc1 102150802 TZCJSXRXUJNDMK-HJIQQCSTSA-N 481.639 7.833 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1Cc1c(F)cccc1Cl 106739780 IVZGIPLBCLADIB-MSXFZWOLSA-N 494.950 6.858 0 40 JKAB CO[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](OC(C)=O)C[C@]12O 118935239 KKZZRXPTKPNXLC-AGMJSVEFSA-N 476.742 6.779 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 222694535 PFOKAVLDDDGBNP-QHCPKHFHSA-N 487.452 5.472 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 222835803 MUAYQOSFWGTLLY-QHCPKHFHSA-N 473.375 5.061 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 222981659 VFJMVBSDYOXIAW-INIZCTEOSA-N 451.394 5.013 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br 223030383 PRBUMDJSNYEQAS-QGZVFWFLSA-N 495.845 5.123 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 223083348 PUYUULZHHGBZHC-HSZRJFAPSA-N 485.411 5.148 0 40 JKAB CCOCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223137197 AYWABTCTEMEZPC-HHHXNRCGSA-N 493.047 5.065 0 40 JKAB CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223498031 NSVZXLTUXKZESY-RUZDIDTESA-N 452.957 5.318 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(OC)cc1 223541266 VSXXTHXVCBBOHI-OAQYLSRUSA-N 481.420 5.103 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 223750762 AKJDMWNQMHOFGC-QFIPXVFZSA-N 499.479 6.089 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)oc3ccccc34)ccc2Cl)c1 223959164 SNSDDHATSWRUCK-UHFFFAOYSA-N 490.968 6.601 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@H](C)c3ccccc3)ccc2Cl)c(C)c1 223965571 DSNRSXAZQQOIDL-SFHVURJKSA-N 456.995 5.291 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 223984566 OBHILWTWIHVMSO-LOSJGSFVSA-N 471.561 5.147 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4ccccc4C)c3)ccc2s1 224105743 AMQDLFUIFMHAIO-UHFFFAOYSA-N 461.539 5.836 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1C 224280576 USBQSHDEQUVZCF-JWQCQUIFSA-N 460.002 6.789 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 224329306 KATBKYQZIAHKEH-RPBOFIJWSA-N 459.018 6.265 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 224395712 NTTJFLRINUHTQM-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224477299 VTKXTDVJTHNEFS-PKTZIBPZSA-N 475.957 5.870 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)c1 224482935 VVAUBJJZYRWLEJ-DNQXCXABSA-N 489.984 5.959 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1COc1ccccc1C(C)C 224566618 FBUROWYDUKXUDI-UHFFFAOYSA-N 457.492 7.059 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccccc1OC 224582351 STOQUNPJRZMNEE-UHFFFAOYSA-N 479.882 6.597 0 40 JKAB Cc1ccccc1CN(C(=O)CCCOc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCCC1 224694110 LYCXXMZVANYDEE-NRFANRHFSA-N 471.041 5.674 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224782447 FPCURVPGMQSOKL-MUUNZHRXSA-N 484.640 5.381 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224784263 BBCCVWCDTCMSGE-LJAQVGFWSA-N 468.641 5.545 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2Cl)c1C 224869528 YQXDMXGMPGRXEH-UHFFFAOYSA-N 498.910 5.909 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2Cl)c1 224869648 TUXXTEBTIQFSTL-UHFFFAOYSA-N 498.910 5.909 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)ccc1Br 224935268 UDODVLYYPNIPLP-RPWUZVMVSA-N 495.490 6.636 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)cc1C 225152328 WKNTUPRNOQILRI-FTJBHMTQSA-N 473.646 5.669 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC1CCCCC1 225201614 XTLAIWQERSFQQH-LJQANCHMSA-N 471.439 5.166 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225217753 RLYHGSLEIWBWPP-HHHXNRCGSA-N 477.048 6.196 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225282361 KMPDOMALTNFCMH-QHCPKHFHSA-N 495.516 6.177 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 225309543 AZJZQNITMKAWTK-SJORKVTESA-N 451.394 5.013 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225336324 JFYYEJUCPZLACU-MJGOQNOKSA-N 479.448 5.629 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 225481894 LVJOZNMEEPVUAJ-UZLBHIALSA-N 495.845 5.203 0 40 JKAB CCOc1ccc(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225622906 GIXBYHFQIGRUQF-UHFFFAOYSA-N 474.670 6.533 0 40 JKAB COc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)c1 225652116 RRZVWALOSOGJPD-MRXNPFEDSA-N 483.461 5.177 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cccc(OCc2ccccc2Cl)c1 225777252 OSEQAKHIERLRRZ-UHFFFAOYSA-N 460.917 5.694 0 40 JKAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225790845 RUFPVMFXHPHWTK-KRWDZBQOSA-N 487.046 5.064 0 40 JKAB Nc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3Br)o2)ccc1F 226765526 HAHGNGDCKWINSX-UHFFFAOYSA-N 454.093 5.445 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)C(C)(C)C)[C@H](c3ccc(Cl)cc3)[C@H]2C1 254312326 WXORPCWWSIKEDX-QIACUWQYSA-N 455.429 7.409 0 40 JKAB Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)c3cccnc3Oc3ccc(C)nc3)n2)c1 257212786 CEYHYQBXFWEJJD-AREMUKBSSA-N 465.557 5.244 0 40 JKAB Cc1ccc(CN2C[C@H](c3ccccc3)[C@]3(C2)CN(CC(C)C)C(=O)N3c2ccccc2)cc1 257215891 CSBUSAPNPMWCJH-DGPALRBDSA-N 453.630 5.931 0 40 JKAB O=C(c1ccc(Cc2ccc(F)cc2)nc1)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1 257223546 DXVWHFSQQLWQRA-SANMLTNESA-N 455.533 5.758 0 40 JKAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@@H](c2cccc(Oc3cccc(F)c3)n2)C1 257288530 PUOHCGGGQLBZPC-JOCHJYFZSA-N 470.548 5.586 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@]1(C)CC3 257389096 BQPPJGMMIYJVBR-ULZGIDTKSA-N 468.766 9.050 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCCCc3ccccc3)n2)C1 260710229 FDBSGMIHWGOTHW-NHCUHLMSSA-N 466.699 5.011 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(CC)cc2)cc(Br)c1OCc1ccc(C)cc1 408551480 CZRDRCWOCATRDG-UHFFFAOYSA-N 468.391 6.550 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)N1CCC(Cc2ccccc2)CC1 408609510 TVPVMYHFGACTMW-UHFFFAOYSA-N 499.032 5.001 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)O)o2)c1 408631037 BRXLHEFINSLZPO-FMCGGJTJSA-N 490.537 5.551 0 40 JKAB CC[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2C(=O)c2ccccc2)C1)C(=O)c1ccccc1 408646398 IUGXQVDFMOFFOK-YKSBVNFPSA-N 489.955 5.129 0 40 JKAB Cc1cc(NC(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(C)c1Br 408647069 RLFQIBPAAHCOLF-GFCCVEGCSA-N 475.166 5.322 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(NC(=O)c4ccc(C)cc4)cc3)C(=O)[C@H]2C1 408680925 INJVPFJLKJENDV-NOZRDPDXSA-N 493.563 5.345 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)cc3C)n2)c1 408696609 BEIIBMKPBBZYGK-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(Br)cc2)c(C)c1 408699267 VWIWUPFKIHLEIA-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB CCCN(Cc1ccccc1)C(=S)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 408735462 QGMKMFZGYQCEKA-UHFFFAOYSA-N 488.660 7.573 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1)[C@H]1CCCC[C@H]1C(=O)O 408748474 ATBJIHSXXSXJFC-LSDHHAIUSA-N 495.453 6.725 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(Cl)c4C)sc3c2)cc1 408750858 SOBYKWQBVZKEBQ-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1Cl 408816193 KVIRJQPRVDQZKD-YVLHZVERSA-N 482.783 5.746 0 40 JKAB O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(I)cc1 408826986 JZFYGDGUFOTPTL-UHFFFAOYSA-N 455.295 5.560 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)c(C)c1 408961839 OLJVRIOJBSOMKL-UUYOSTAYSA-N 490.537 5.245 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 409027929 GJBYLSYUKFEEEO-MHZLTWQESA-N 476.667 5.432 0 40 JKAB COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccc(C)cc1)c1ccc(C)cc1 409078419 CQAFYQLLVDCDGM-ZVBGZEEKSA-N 461.561 5.736 0 40 JKAB COc1ccc(-n2c(SCc3ccc4ccccc4c3)nnc2-c2ccc(Cl)cc2)cc1 409103466 HDDGZMPVVGJWMA-UHFFFAOYSA-N 457.986 7.042 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3sc(CC)c(C)c3c(=O)n2-c2ccc(C)cc2)cc1 409110044 QEFLSIAQQLBLJU-UHFFFAOYSA-N 493.654 5.756 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1OCc1cccc2ccccc12 409110751 GLCHVMJYUMEPGA-UHFFFAOYSA-N 452.381 7.655 0 40 JKAB CCCc1sc2nc(SCc3ccc(C)cc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409117127 QHLGPIJLYYITJR-UHFFFAOYSA-N 455.048 6.962 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C(=O)N1c1ccccc1 409138354 AMBZHJMVYJGNLF-QFEZKATASA-N 484.533 5.690 0 40 JKAB Cc1ccc(COc2ccccc2C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 409149439 GGKNACPLVNPREV-HSZRJFAPSA-N 451.975 6.034 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409175116 QBOLULROUBKZIQ-OAQYLSRUSA-N 486.041 5.118 0 40 JKAB C[C@@H]1CCC[C@H]2C1=NN(C(=O)COc1ccc(C(C)(C)c3ccccc3)cc1)[C@@]2(O)C(F)(F)F 409181642 FGPBTHAYZWSYAP-SAQVGAHLSA-N 474.523 5.277 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc2ccccc2c1 409206478 OTYBJSXZRSAPSV-YZSQISJMSA-N 478.548 5.910 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O)c1ccccc1 409226627 VJEKTNTXSXDWEG-UDWIEESQSA-N 457.429 5.885 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1ccc(Cl)cc1Cl 409270558 HGRCFJQHHLVKCS-UHFFFAOYSA-N 458.292 6.200 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 409351482 WREOSTIKUBSGET-CQSZACIVSA-N 492.432 5.135 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cn(C(C)C)c4ccccc34)C2=O)c(C)c1 409371146 BGJPOXNVOSQHDH-WSDLNYQXSA-N 461.587 5.822 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)c(Cl)cc1Cl 409381290 LIBBPYDOMHJMTP-UHFFFAOYSA-N 476.596 5.358 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)c(Cl)c1)c1ccc(C)c(C)c1 409389834 PDGGJXGBKAFKSD-UHFFFAOYSA-N 487.021 5.416 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1c(F)cccc1Cl)c1cn(CCC(C)C)c3cccc(c13)N2 524735156 AETPPBZWYGEAIF-QHCPKHFHSA-N 465.956 5.680 0 40 JKAB CC(=O)N1CCCCCCCCN(C(=O)c2ccc(Br)cc2)Cc2ccccc21 643588262 FMXWJFVVKUGBRT-UHFFFAOYSA-N 457.412 5.799 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccccc2)cc1 648168 MTBOYNYLVVPBSO-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccccc2)cc1 649736 GFQWINHHYVQPIP-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 922433 JJXZSDWBHYVZDI-VWLOTQADSA-N 495.670 5.534 0 40 JKAB Cc1ccc(OCCn2c(SCc3nc4ccccc4[nH]3)nc3ccccc32)c(C(C)C)c1 975500 JKMPWXFEBIGQOR-UHFFFAOYSA-N 456.615 6.716 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc2ccccc12 997395 DYKSRTNABNYQFF-UHFFFAOYSA-N 452.539 5.524 0 40 JKAB CSc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)[C@H]1CCc3ccccc3[C@H]1N2 1049519 FASRXHSNBOROJZ-RVHYNSKXSA-N 458.509 5.690 0 40 JKAB COc1cc(CNc2cc(-c3ccccc3)nc3cc(-c4ccc(C)cc4)nn23)cc(OC)c1OC 1341225 IXPSGTBKFNGNQH-UHFFFAOYSA-N 480.568 6.010 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)Nc2ccccc2OC)cc1 1371681 AXIBFJSOMMNKOS-UHFFFAOYSA-N 471.557 5.396 0 40 JKAB CCC(=O)Nc1cc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)ccc1C 1377447 NAYRTJVLQZWDDB-UHFFFAOYSA-N 454.621 5.573 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 1823668 MIJYXULNPSFWEK-WLDYONLISA-N 456.711 7.234 0 40 JKAB biogenic,in-vitro O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)OCc1ccccc1 2074162 RSSDYVNNVYEMFX-UHFFFAOYSA-N 480.387 5.532 0 40 JKAB COC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc2c1CCCCC2 2082089 LICLKZQBQLIYJR-JOCHJYFZSA-N 451.613 6.276 0 40 JKAB COc1ccc2c(c1)c(C(=O)COc1ccc3c(-c4ccccc4)cc(=O)oc3c1C)c(C)n2C 2147538 VAOCBXPGFQROSM-UHFFFAOYSA-N 467.521 5.839 0 40 JKAB biogenic O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 2272382 YJSZNYITHRNWRJ-UHFFFAOYSA-N 479.776 6.134 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Br)c2)N1c1ccc(Cl)cn1 2414792 UHDJPQDYNVGZCD-IBGZPJMESA-N 467.706 5.354 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2cccc(C)c2)cc1 2448440 YNYOCJJOCWNLHW-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4OC)n2)Cc2cc(C)ccc2O3)cc1 2691490 IVTQTVYPYHACNV-UHFFFAOYSA-N 499.592 5.897 0 40 JKAB O=C(Nc1ccccc1Sc1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F 3128186 BSLSVHBSWVGNQC-UHFFFAOYSA-N 476.829 7.176 0 40 JKAB O=C(N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 3147788 LUWASLLFBSCUFR-CQSZACIVSA-N 456.982 5.641 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1 3248012 RPONSDPELZZGFS-GJZGRUSLSA-N 476.433 5.518 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=S)NC(=O)[C@@]1(C)CC1(Cl)Cl 3258872 IWDZOUGXABTLKB-GOSISDBHSA-N 475.394 5.128 0 40 JKAB Cc1cccc(CSc2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2-c2c(C)cccc2C)c1 3364591 YCGBDNVSJSDNBP-UHFFFAOYSA-N 492.670 5.402 0 40 JKAB CCOc1ccc(OCc2nnc(SCCOc3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1 3435742 RQYQPRFFXMWKNU-UHFFFAOYSA-N 496.032 6.378 0 40 JKAB CC(C)[C@@]12CC[C@@](C)(O1)[C@H](Oc1cccc(Cl)c1CNS(=O)(=O)c1ccc(F)cc1)C2 4110243 RQDFPMJEAUJJQG-ZLNRFVROSA-N 467.990 5.073 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c1 4122110 UFSAYXNORVAWGY-UHFFFAOYSA-N 491.460 5.035 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCC(Cc4ccccc4)CC3)cc12 6405532 AEFQGNOHBWRAKU-MUUNZHRXSA-N 496.659 5.291 0 40 JKAB COc1ccc(CCNC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCCC2)cc1OC 6443312 BDVZRCSLVFOJLD-UHFFFAOYSA-N 493.673 5.106 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)N(c3ccccc3)c3ccccc3)c2c1 6844196 PULYMOSEWLQNKD-UHFFFAOYSA-N 493.607 7.455 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCOc3cc(C)ccc3C)CC2=O)c1 8758578 KMKYJSYTWZQKFZ-NRFANRHFSA-N 485.584 5.270 0 40 JKAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1 8833072 UFIKRLOLULYVDS-WYMLVPIESA-N 491.016 6.057 0 40 JKAB COCc1cc(C)nc2sc3c(c12)N[C@@H](C1CCCCC1)N(c1cccc(C(F)(F)F)c1)C3=O 8846807 KHSBTFGTXGMBMU-JOCHJYFZSA-N 489.563 6.749 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2cc(C)ccc2C)CC1=O 8871331 XEPDISPOHKMPNK-HSZRJFAPSA-N 483.612 6.041 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)c3)oc2c1 8893321 YLOIVUUNVQMJSG-UHFFFAOYSA-N 490.799 6.890 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 8901991 AGWLANDAGPFRRE-UHFFFAOYSA-N 490.412 5.278 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9125399 IEJQLYLNIKOWJL-UHFFFAOYSA-N 456.951 5.169 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1Cc1ccccc1 9235859 PDPIBDAGHYYHEM-WSDLNYQXSA-N 470.377 6.809 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)c(C)c1 9238237 DACUNJRZKKPBST-GOTSBHOMSA-N 455.587 5.268 0 40 JKAB O=C(Nc1cccc(Cl)c1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238345 JHWBULBPDIAAFG-WOJBJXKFSA-N 465.941 5.135 0 40 JKAB CCC(=O)N(c1nnc(SCC(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)s1)C1CC1 9255101 UXDVOSIHAUBTQM-UHFFFAOYSA-N 487.676 5.223 0 40 JKAB CC(C)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9293688 RBFYMBCXCUSEOI-JWQCQUIFSA-N 455.949 5.663 0 40 JKAB CCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccc(C)cc2)cc1OCC 9304784 GAZNKYDPDISIDV-AREMUKBSSA-N 487.625 5.361 0 40 JKAB CCOC(=O)c1cc(CSCC(=O)Nc2ccccc2)oc1CSCC(=O)Nc1ccccc1 9345700 INELQJDBXSJAHD-UHFFFAOYSA-N 498.626 5.200 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)n1 9431844 OXWGTRYCFHFGRA-UHFFFAOYSA-N 491.038 5.100 0 40 JKAB O=C([C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1)N1CCc2ccccc2C1 9483005 DFXYPMDUIGOLSH-HSZRJFAPSA-N 498.026 5.650 0 40 JKAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nccs3)cc2)c1 9486971 XMLKMDFJOARBJE-QGZVFWFLSA-N 475.595 5.202 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9512921 VIGONQKFYBEOLT-RUZDIDTESA-N 479.511 5.001 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 9536179 FRASYDJRIJGSNE-HTAPYJJXSA-N 468.598 5.508 0 40 JKAB CN(Cc1ccccc1)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccoc2CC3)cc1 9595540 VTYMVSHHEHYMIM-UHFFFAOYSA-N 451.448 5.522 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(C)ccc2C)n1-c1ccc(C)cc1 9631839 IHTRGWXKWPRDRN-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)Nc1ccc(F)cc1Cl 9669634 WEFNXYWUUDEYSI-CXAGYDPISA-N 478.952 5.175 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)[nH]c2-c2ccccc2)cc1OC 9674188 YXKNQCMZZPFRTJ-UHFFFAOYSA-N 463.534 5.631 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3cccc(N4CCCC4=O)c3)nnc2-c2cccnc2)c(C)c1 9696803 RXCZPRMUEWNLKD-UHFFFAOYSA-N 483.597 5.048 0 40 JKAB O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 9721628 TVOOOURGUOOQIA-ACCUITESSA-N 497.904 5.838 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4ccc(-c5ccccc5)o4)ccc3o2)cc(OC)c1OC 10120256 IOBQKSYILIDNIX-UHFFFAOYSA-N 470.481 6.033 0 40 JKAB CCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)C2c3ccccc3Oc3ccccc32)n1 11854642 MVPQFBFQVMJPSB-UHFFFAOYSA-N 495.564 5.123 0 40 JKAB Cc1ccc(-c2csc(N3CCN(C(=O)c4ccc(COc5ccccc5)o4)CC3)n2)cc1 12462023 BZCFFJPNBYDCTP-UHFFFAOYSA-N 459.571 5.253 0 40 JKAB Cc1ccc(Sc2ccc(NC(=O)c3cc(-c4ccccn4)nc4ccccc34)cc2)cc1C 12564351 OPTAXFWETRWCFF-UHFFFAOYSA-N 461.590 7.317 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 12599864 ZFQAOMAQGURLNJ-OFUUFJSKSA-N 480.004 6.716 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1 12732396 MCFNTZXWPVNWCO-UHFFFAOYSA-N 483.412 5.368 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(C(=O)N(C)Cc2ccc(C(C)C)cc2)cc1OC 12761228 HXTRIBZKHIGFOB-UHFFFAOYSA-N 476.573 5.117 0 40 JKAB CN(CC(=O)Nc1ccccc1Cl)Cc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1 12847833 IOTHAYOASLNIPJ-UHFFFAOYSA-N 473.385 5.029 0 40 JKAB CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)C(c1ccccc1)c1ccccc1 12858798 BIDJBCBZLKABRV-UHFFFAOYSA-N 454.555 5.558 0 40 JKAB O=C(NC1CCCCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 12877071 OXYPMCRXBULWPT-UHFFFAOYSA-N 497.686 5.317 0 40 JKAB O=C(Cc1csc(-c2ccsc2)n1)Nc1ccnn1Cc1ccccc1Br 13012398 POPVFYSWRAIHBQ-UHFFFAOYSA-N 459.394 5.060 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 13065149 ZBSGJXBWUDWMBS-MHZLTWQESA-N 498.675 5.660 0 40 JKAB O=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(F)cc1Cl 13098703 GECNDMHIBBWSDR-BRRVFRNMSA-N 458.755 5.085 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)n1Cc1ccccc1 13113024 PLNDQXBNSRVZJY-UHFFFAOYSA-N 488.535 5.850 0 40 JKAB O=C(OCc1c(Cl)cccc1Cl)[C@@H]1CN(Cc2c(Cl)cccc2Cl)CCS1 13150220 QTPZUHREHBAOMG-SFHVURJKSA-N 465.229 5.961 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)nc2ccccc21 13367105 UWPMUXPNBWKGGN-IBGZPJMESA-N 475.976 5.606 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 13370185 AYTMGQDTZQOEHR-UHFFFAOYSA-N 492.685 5.335 0 40 JKAB COc1ccc(OC)c(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 13498398 DKNHPHBOGBGLAI-SANMLTNESA-N 478.614 5.141 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1 13499239 CPIYTZDGOXKRNW-AREMUKBSSA-N 476.669 5.868 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 13500199 GJNBMPIFAUDYPW-JOCHJYFZSA-N 494.640 5.065 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500598 TUFZRCULOBAUAP-AREMUKBSSA-N 488.636 5.305 0 40 JKAB CCCCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1F 13505967 SWXOLXURRYFGIM-VWLOTQADSA-N 468.594 5.125 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1Cl)c1c(ncn3nc(-c4ccncc4)nc13)O2 13539900 TYDRRGTWWPAPPP-QFIPXVFZSA-N 491.942 5.620 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 13552474 GZKOLXBHKFTEJG-VPUSJEBWSA-N 497.422 7.423 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 13628781 NIMQOOJWMNWOMM-UHFFFAOYSA-N 475.614 5.762 0 40 JKAB C[C@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1 13669382 CPFOPVWYTPQMTP-IBGZPJMESA-N 499.076 6.095 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2cccc(C(F)(F)F)c2)cc1 13669707 IDAYNGVQKYJDFC-UHFFFAOYSA-N 488.531 5.189 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1 13676318 RYNFSLZHCASPRR-IBGZPJMESA-N 472.651 5.048 0 40 JKAB O=C(Nc1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@H]1CCC[C@@H]21)c1cc(F)c(F)cc1Cl 13838865 QYHFVNQQKSHJPJ-VBURHUQHSA-N 473.350 7.574 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5cc6ccccc6oc5=O)cc4)ccc3o2)cc1 14278226 QMASKTRXQQFRAJ-UHFFFAOYSA-N 488.499 6.529 0 40 JKAB CCOc1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 15016725 BDCVRIMCKXBOFQ-AVRDEDQJSA-N 455.377 6.152 0 40 JKAB CCOc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)cc(Br)c1O 15016739 RUIRUFQHFFBDGE-VGSWGCGISA-N 471.376 5.857 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc2ccccc2o1 15019312 UQBPXCSOHXMANB-UHFFFAOYSA-N 457.353 5.205 0 40 JKAB O=C1C[C@@H](c2ccc(OCc3ccccc3)cc2)c2sc(C(=O)O)c(-c3ccccc3)c2N1 15107209 KGISUXOLPRWFRI-NRFANRHFSA-N 455.535 6.166 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC[C@H]2CCC[C@@H](CNC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 15225945 JWUWTMCDRVRNCU-SZPZYZBQSA-N 462.678 6.248 0 40 JKAB CC(C)(C)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 15838094 ZCEBSCQPDMQMFO-XMMPIXPASA-N 495.019 5.011 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)cc1 15906263 YWJHOAMTWLNKLK-YIXHJXPBSA-N 477.369 5.455 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CN3CCC(C)CC3)sc3c2CC[C@@H](C(C)(C)C)C3)c1 15946722 JYEXXHBMMFYALP-HXUWFJFHSA-N 481.706 6.130 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)O[C@H](C)C(=O)c5c(C)[nH]c6ccccc56)(C4)C2)C3)cc1C 16043750 SESGWDIGRQIZBS-JWKBDQJMSA-N 469.625 6.746 0 40 JKAB Cc1cc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)ccc1Cl 16902777 OASAXHPTHXIKKO-MOPGFXCFSA-N 493.966 5.098 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2c[nH]c3ccccc23)cc1 16955001 AHJXMRWINVUJEM-UHFFFAOYSA-N 489.988 5.808 0 40 JKAB Cc1ccc(Nc2nc(NCc3ccccc3Cl)nc3c2cnn3-c2ccccc2)cc1C 17052985 VTTPZJOEIOSXPH-UHFFFAOYSA-N 454.965 6.441 0 40 JKAB CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)ccc1O 18084614 LBUYNAOGDHTSOT-XJUOHMSHSA-N 499.350 5.149 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1Cl 19820672 FVTAJAYEILTCLF-DNQXCXABSA-N 473.960 5.048 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CSc2ccc(Cl)cc2)cc1 19887470 JWVGZTSOGFVSOH-UHFFFAOYSA-N 496.912 7.602 0 40 JKAB CC(C)C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 19931616 OEHNRWLJUMZRDI-XMMPIXPASA-N 471.022 5.439 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](CC)Oc3ccc(Cl)cc3)cc2)cc1 20330139 JJASVAWNIXZKAL-QHCPKHFHSA-N 488.993 5.336 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 20487218 BSECFPXZFUIECE-AREMUKBSSA-N 480.630 5.179 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)c2ccccc2)cc1 20493696 RTUVFPBKTSLMKM-HHHXNRCGSA-N 470.594 5.624 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3cc(OC)ccc3OC)CC2)N=C1c1ccc(Cl)cc1 20578414 FRFANILNEHDNSI-UHFFFAOYSA-N 487.025 5.336 0 40 JKAB CCOC(=O)c1nnc2c(-c3ccc(Br)cc3)c(C)nn2c1CSc1ccc(C)cc1 20633617 NZGSEYQMPNLOMU-UHFFFAOYSA-N 497.418 5.640 0 40 JKAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OCc3ccccc3)cc2)n2c1nc1ccccc12 20638371 DSCVVGWBISTSNT-SVBPBHIXSA-N 497.595 5.531 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3ccc(C)c(C)c3)nnc2c1-c1ccc(Br)cc1 20672875 CLLCOWYKMLSXOU-UHFFFAOYSA-N 464.367 5.294 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 21306114 FVIAYMAWZWSCKN-OAHLLOKOSA-N 479.385 5.509 0 40 JKAB CCCn1cnc2nc(CSc3ccccc3NC(=O)Nc3ccc(C)c(Cl)c3)cc(=O)n21 21800953 WDQGTNJKGCGLOY-UHFFFAOYSA-N 482.997 5.199 0 40 JKAB COc1ccc(CNCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 22076785 SLCUULPKGRRRCX-UHFFFAOYSA-N 466.792 6.533 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)N[C@@H](CC(C)C)c3ccccc3)cc2)S(C)(=O)=O)c1 22517441 NMLZIOXQHOUPMP-SANMLTNESA-N 464.631 5.478 0 40 JKAB C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22920393 LSBVAXLCHHEOJD-IBGZPJMESA-N 468.428 5.728 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1c(-c2ccccc2)csc1C(=O)NCc1cccs1 23125991 LSNWZFNIGBJLKI-UHFFFAOYSA-N 468.625 5.232 0 40 JKAB O=C(N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@H]1Cc2ccccc2S1 29956126 KIJZFULTOQTFPH-RTWAWAEBSA-N 453.489 5.504 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@@H](c3ccccc3F)c3nccn3C)c3cnn(C(C)C)c3n2)s1 30000325 JZQGYQWWAZKBPA-QHCPKHFHSA-N 488.592 5.441 0 40 JKAB COc1ccc(-c2nc3c(s2)CN([C@@H](C(=O)O)c2c[nH]c4cc(Cl)ccc24)CC3)cc1 31814317 FLBFTIOAQNADNG-OAQYLSRUSA-N 453.951 5.137 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1cc(O)nc(SCC(=O)Nc2ccc(Cl)cc2)n1 33170091 CAAZJNFXSMLWCU-UHFFFAOYSA-N 468.991 5.665 0 40 JKAB Cc1cc(=O)oc2cc(OC/C=C3/Oc4c(Cl)cc(Cl)cc4[C@@H]3N3CCCCC3)ccc12 33750937 QCWOXBCCTOTUSS-CQWISNMFSA-N 472.368 6.291 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc2)cc1 38773217 GKHRGANCQGMYFA-NDEPHWFRSA-N 488.584 5.235 0 40 JKAB COc1ccc(Br)cc1C(=O)CCC(=O)OCc1nc(-c2cccs2)oc1C 40039280 TZUCZYIDTOBPRI-UHFFFAOYSA-N 464.337 5.189 0 40 JKAB CCOc1cc(/C=C/C(=O)N(C)CCCc2cc(-c3ccc(F)cc3)n[nH]2)ccc1OC(F)F 40135104 KTIINZFMWDRTMI-NTUHNPAUSA-N 473.495 5.320 0 40 JKAB Cc1nc(NC(=O)c2cccs2)sc1-c1csc(Nc2ccc(Cl)c(Cl)c2)n1 40556498 VBLTVTOOBWVMOP-UHFFFAOYSA-N 467.428 6.939 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)S(C)(=O)=O)cc1C 44904136 FVQKEHYPDSPCIE-SANMLTNESA-N 462.615 5.077 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)CC1 57317135 MUAHYTGUMKTOGE-ONNFQVAWSA-N 460.405 5.340 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)c(C)c2)c1 57426352 GHZACZLTWXTHIM-UHFFFAOYSA-N 463.628 5.471 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)c1C 57488115 NARXMXJZPMZWFP-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3ccsc3c2=O)c(C)c1 57488571 BCGWXLVSNWQLIR-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 57640585 UTCMMAUCKLENEA-AREMUKBSSA-N 470.621 5.346 0 40 JKAB CSc1cccc(-n2nc(-c3nc(-c4ccc(Br)cc4)no3)c3ccccc3c2=O)c1 64950140 JCSBYYQTZMGRSQ-UHFFFAOYSA-N 491.370 5.587 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3cccc(F)c3)C2)cc1OC 89459880 SLIOHSRAUCWPDT-QGZVFWFLSA-N 473.298 5.190 0 40 JKAB COc1cccc([C@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 100949242 JAKSDEKBLIRJKK-FSSWDIPSSA-N 469.324 5.053 0 40 JKAB CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101130008 HAJUGEUHVOQGPR-FSSWDIPSSA-N 484.499 5.478 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(OCc4ccccc4)cc3)[C@H]2C(=O)N1c1ccccc1 101146209 KPTSLMXGOYHPKY-FCEKVYKBSA-N 476.532 5.317 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@H](C)CC3=Nc3ccccc3N2C(=O)COc2ccccc2)cc1 102676709 FZPYWGYRJFTIJD-XBBWARJSSA-N 468.553 6.177 0 40 JKAB CCCCn1c([C@H](CC)N(C)C)nn(CN2CCC[C@H]2c2cc(OC)ccc2OC)c1=S 103450653 RGMISIFYKJPALE-SFTDATJTSA-N 461.676 5.039 0 40 JKAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3C(F)(F)F)CC2=O)cc1 103717413 QHQSQGYBHQLMLD-ZDUSSCGKSA-N 455.274 5.022 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1ccc(Br)cc1 106725226 CBSQFTMXYJANDC-XKZIYDEJSA-N 498.373 6.404 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 109035263 FGTXEDSZCBVKCL-UHFFFAOYSA-N 456.350 6.498 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Br)cc4)C3=O)o2)cc1 214917778 KAYMPLHUYIXTPO-UDWIEESQSA-N 498.354 5.732 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 222454264 KSDFBTCIALQXEI-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222572783 DZVNHNQIZMJVFE-GDLZYMKVSA-N 486.656 5.403 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222737398 QZXAWEICIKRFEI-MUUNZHRXSA-N 490.619 5.234 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 222738755 OZDHJJJTEZGGJR-DEOSSOPVSA-N 485.411 5.067 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccco1 223363108 ROYMGELGJCUYLQ-YADHBBJMSA-N 470.381 6.414 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223494718 KVPGEGAOCMBRHY-SSEXGKCCSA-N 480.583 5.845 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 223497549 ROVKJKRIYPUWNQ-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 223762019 RIQNRAUCZCAONM-FQRUVTKNSA-N 481.011 5.576 0 40 JKAB C[C@H]1C[C@H](C)CN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)cn2)C1 223998821 QPHCMCDHPFJHPI-PMACEKPBSA-N 471.114 6.406 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 224044639 SHHOIJGMCJBZPS-MRXNPFEDSA-N 463.405 5.021 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1NS(=O)(=O)c1ccccc1 224083655 FFWHYPKXLCYCCM-UHFFFAOYSA-N 456.523 5.948 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224148163 OMFNPVUXESLWND-SFHVURJKSA-N 489.454 5.283 0 40 JKAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(Cl)ccc1Oc1ccc(OC)cc1 224199235 QQYGKAZGMNKNHX-VWLOTQADSA-N 465.977 6.816 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)Cc1ccccc1Cl 224285074 SPQUFFANRZOSEH-UHFFFAOYSA-N 479.385 5.186 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)c1 224316646 QNXHLIRYORBOLB-RPBOFIJWSA-N 494.447 7.442 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 224324263 JSIDYINJDNGAQT-AREMUKBSSA-N 481.011 5.578 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 224348749 HUPPAGTXZJRJLS-LOSJGSFVSA-N 469.566 5.779 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224390131 XNAMCTQWOGPLHY-RUZDIDTESA-N 476.592 5.068 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)c1 224547443 LKAGKICKMGQSLK-RPBOFIJWSA-N 476.001 6.489 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1ccc(-c2ccccc2)cc1 224554981 AWPQSSFYJSKYMR-UHFFFAOYSA-N 492.402 7.890 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)ccc1Cl 224614784 FNGQYTJNGZYFAV-RPWUZVMVSA-N 460.990 5.717 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1Cl 224620175 CAJQFVNVASMCOG-RPWUZVMVSA-N 461.974 6.186 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224841082 STNBOBPMGSSLPN-QHCPKHFHSA-N 486.631 6.214 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 224846642 FRDYPBHUMLEKMG-FQEVSTJZSA-N 468.613 5.368 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 224880058 AIMAFMHEZOCSKJ-DEOSSOPVSA-N 456.652 5.065 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1cc(Br)ccc1Cl 225070517 SVHYLZNEHRDWPU-UHFFFAOYSA-N 483.746 5.295 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225158299 ZHJWDNJMNFOLIO-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)n1-c1cccnc1 225340143 LJAGGNBRQIAEEU-UIOOFZCWSA-N 469.614 5.540 0 40 JKAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)CCc1c(Cl)cccc1Cl 225364609 WHXILXJBHBDNKX-UHFFFAOYSA-N 469.166 5.397 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 225488719 FXCGVIHVHBDAFX-SANMLTNESA-N 499.001 5.717 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225595495 LICQSHPVHRPCFR-XMMPIXPASA-N 469.412 5.230 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 225690293 HNVHFKKTDWWQHI-ZHRRBRCNSA-N 465.421 5.267 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 225748249 QBVSLLHXUDMKHU-QVKFZJNVSA-N 453.385 5.397 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cccc(-c3csc(C)n3)c2)S(=O)(=O)c2ccccc2)cc1 226061197 QLCFTEXXRUNFMW-UHFFFAOYSA-N 491.638 5.257 0 40 JKAB Cc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2cccc(Cn3ccnc3C)c2)C1 257227578 FPZDSWXJGFDNOI-XMMPIXPASA-N 467.573 5.150 0 40 JKAB Cn1cc(CCCc2nc(N3CCC[C@H]3c3cccc(F)c3)ncc2C(=O)O)c2ccccc21 257265855 MAQMMLNUTJBGSG-DEOSSOPVSA-N 458.537 5.322 0 40 JKAB Cc1cc(OC[C@@]2(CC(N)=O)CCCN(C(=O)C3(c4cccc(F)c4)CCCC3)C2)ccc1Cl 257266067 MBKVNYVLCQLYKB-AREMUKBSSA-N 487.015 5.163 0 40 JKAB COc1ccc(-c2cc(C)nc(SCc3nc(O)c4c5c(sc4n3)CCCC5)n2)cc1 408583144 RWIYEBHVHDMEJW-UHFFFAOYSA-N 450.589 5.342 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1)N1CCCCCC1 408596868 SWOFCAMDETVKBT-UHFFFAOYSA-N 481.643 6.047 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1Oc1ccccc1 408627499 NCNJOPSWESZJET-UHFFFAOYSA-N 492.984 5.966 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 408629922 KLYBXJGLRAOFLX-IBGZPJMESA-N 490.547 5.038 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)O)o2)c1 408633086 LJVQZGMTTCQXLB-FMCGGJTJSA-N 490.537 5.551 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2ccc(C(=O)O)cc2)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408635354 ZTDGIDSJUOXRGD-WQRHYEAKSA-N 467.890 5.301 0 40 JKAB COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1 408645356 KFFLTQNOCCISLG-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(NC(=O)c4ccccc4)cc3)c2c1 408689121 YJGSNMWSIPJJDY-UHFFFAOYSA-N 457.533 6.715 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccccc2)cc1Cl 408696191 XOEOVTLKNXKCOD-UHFFFAOYSA-N 480.955 6.941 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(Cl)cc2)cc1C 408697508 JYJJOPLZFSOEQM-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1 408732391 QNXJSMPTKWNYHH-UHFFFAOYSA-N 483.398 8.370 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(OCCC(=O)O)cc2)C1=O 408819256 YUMQYFPJVXYNQO-QMJJWYKPSA-N 465.595 5.594 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCc2ccc(Cl)cc2Cl)=N[C@H]1c1ccccc1 408991911 RLYYSFIRENFLNG-QHCPKHFHSA-N 497.447 6.902 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)c1 409013966 LGYBCDNAYATNIB-UHFFFAOYSA-N 452.363 5.427 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C1=O 409057907 MVOLHLFNNMDZRU-MTJSOVHGSA-N 459.398 6.833 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3cccc(Cl)c3)c(OCC)c2)cc1 409111099 AHUVVCJYMRRETO-UHFFFAOYSA-N 490.825 7.091 0 40 JKAB CCOc1cc(Br)cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c1O 409127075 GSWRWMQTQMKINL-LDADJPATSA-N 462.365 5.223 0 40 JKAB O=C(O)COc1c(Cl)cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1Cl 409135345 UMNHHGDWRSTJTC-GZTJUZNOSA-N 466.342 5.126 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1 409174022 PVRPFWVEKFGMBM-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(OC)c3)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 409193667 KZBYXIKFGINFBX-FUQMAIFMSA-N 469.493 5.057 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(Br)c2)cc1)c1ccccc1 409226430 NUQCVWORTNSSHK-QGZVFWFLSA-N 487.419 5.060 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409246306 AQNCYWZBZHAQSJ-UDWIEESQSA-N 482.385 5.654 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409249071 RZEYJHZDZYLNJH-YDZHTSKRSA-N 494.950 5.858 0 40 JKAB CSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 409408977 FNDDMFRKXOLACC-UHFFFAOYSA-N 461.008 5.732 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2Cl)c1 409412160 SJAFDCMUMALTJN-UHFFFAOYSA-N 497.773 5.603 0 40 JKAB O=C(O)CCCCCCNC(=O)CCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21 521396612 UPCQAXOVSHVTBE-UHFFFAOYSA-N 494.632 5.627 0 40 JKAB CC(C)CCN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(Br)cc1)O2 585266430 BJRGTBDEFDNEBQ-VWLOTQADSA-N 488.422 5.348 0 40 JKAB Cc1ccc2nc(CNC(=O)c3ccc4c(c3)Cc3cccc(c3)CN(C)CCCCCO4)[nH]c2c1 643579872 IUVVTVRMXXUQSY-UHFFFAOYSA-N 482.628 5.387 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CC[C@H](C(C)(C)C)C3)c(C)c1 643990 FYDDUWAYBTUUAG-KRWDZBQOSA-N 450.604 6.614 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nn2-c2ncc(-c3ccc(OC(C)=O)cc3)s2)cc1 704197 JJQKUVJVXXTFNN-UHFFFAOYSA-N 459.449 5.616 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cc(I)ccc1Cl 805570 TUTSRECZOKCKIQ-UHFFFAOYSA-N 473.701 5.740 0 40 JKAB O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)cc2C(=O)N1c1ccccc1 826903 NJPJUFKGHSXBEE-UHFFFAOYSA-N 460.445 5.080 0 40 JKAB COc1ccc2nc3sc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(N)c3cc2c1 862121 NCARNTXHKAQUJS-UHFFFAOYSA-N 451.857 5.965 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1 916367 MVZWWZQATNFLTO-UHFFFAOYSA-N 479.005 5.598 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)cc1 917853 IVWRJALWXDXHMT-UHFFFAOYSA-N 489.626 5.357 0 40 JKAB COc1ccc2cc(C)c3nnc(SCC(=O)N4c5ccccc5CCc5ccccc54)n3c2c1 928454 KRIZPWPDJBJUIK-UHFFFAOYSA-N 480.593 5.755 0 40 JKAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(Cl)c(Cl)c2)cc1 1084909 PMDDGHJHKVRDPS-XMMPIXPASA-N 451.353 6.271 0 40 JKAB Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)c4ccccn4)sc3C)ccc21 1238181 JLEMUIGSIBAHGK-UHFFFAOYSA-N 454.555 5.277 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1C 1371058 JHLSLQVOPBXSCB-UHFFFAOYSA-N 463.940 6.172 0 40 JKAB O=S(=O)(Oc1c(Br)cc(-c2ccccc2)cc1Br)c1ccccc1 1621418 GEJCGRXZEPDIMX-UHFFFAOYSA-N 468.166 5.646 0 40 JKAB COc1ccc(/C=C2\CCCC3=C2N=C2SC=C(c4ccccc4)N2[C@@H]3c2ccc(OC)cc2)cc1 1823717 WMHUBPOCOFQSOM-LPLIBWRKSA-N 492.644 7.684 0 40 JKAB COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1COc1ccc(Br)cc1 2087456 ZNCJKDGFKMHECW-DEOSSOPVSA-N 463.375 5.753 0 40 JKAB biogenic O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3)NC1CCCCC1 2170646 QXOXTZSIVATILR-UHFFFAOYSA-N 459.681 5.383 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(C)cc3C)cc12 2184813 XWLOSGCHFCQFOR-UHFFFAOYSA-N 477.538 5.180 0 40 JKAB O=C(Oc1ccc2c(=O)c(-c3nc4ccccc4s3)coc2c1)c1ccccc1Br 2202821 ONUUVTBFJKXXCH-UHFFFAOYSA-N 478.323 6.051 0 40 JKAB biogenic O=C(CSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2)c1ccccc1 2254751 IIDAVEXDZARDTC-UHFFFAOYSA-N 492.644 6.633 0 40 JKAB O=c1/c(=C/c2c[nH]c3ccccc23)sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 2371213 IXLOIGBGWOPVSU-MFCBUNOESA-N 494.019 5.453 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Br)c2)s1 2406891 NHMFPNCKSDGOKY-IBGZPJMESA-N 496.386 5.355 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 2414398 ZBGPQKAGOMITMY-UHFFFAOYSA-N 483.974 7.456 0 40 JKAB CN1CCc2c(sc3c2C(O)=N[C@H](c2cc(Br)ccc2OCc2ccccc2)N3)C1 2586872 AWBIKWKSTZCTTB-NRFANRHFSA-N 484.419 5.506 0 40 JKAB Cc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C(C)C)cc1 2626528 KQDSASSFXVZIDG-DEOSSOPVSA-N 457.599 5.973 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2c(-c3ccccc3)[nH]c3ccccc23)sc2c1CCCC2 2718360 RSKNEASBIYIQRS-UHFFFAOYSA-N 490.650 6.683 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4)c3N2)cc1OC 3012533 GHWHZIZCZBYJRH-QFBILLFUSA-N 480.874 5.466 0 40 JKAB O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1I 3037966 HLWDRYVUYHFULB-UHFFFAOYSA-N 486.907 5.705 0 40 JKAB Cc1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc(C)cc6c(=O)o5)cc4)cc3)oc(=O)c2c1 3142998 SPDVMPICYBFVRL-UHFFFAOYSA-N 488.499 6.433 0 40 JKAB Cc1nn(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)OC(c1ccc(C(C)(C)C)cc1)=N2 3199381 WSFJBSNKDRZPRB-UHFFFAOYSA-N 481.440 6.907 0 40 JKAB Clc1ccc([C@@]23Nc4cc(Cl)ccc4[C@]2(c2ccc(Cl)cc2)Nc2cc(Cl)ccc23)cc1 3219835 SZYHQYPXHYDVGY-UIOOFZCWSA-N 498.240 8.339 0 40 JKAB O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(OCc2ccccc2)cc1 3229665 ORBWYQXTKYKMOQ-NTEUORMPSA-N 455.432 5.480 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)sc2c1 3245456 AYJPLIADSBIPEP-UHFFFAOYSA-N 465.581 5.229 0 40 JKAB O=P(OC1C2CC3CC(C2)CC1C3)(OC1C2CC3CC(C2)CC1C3)C(Cl)(Cl)Cl 3268260 FRNQJIJSODLSHB-UHFFFAOYSA-N 467.801 7.190 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccccc2)cc1OC 3270868 YPZOBHXVAKNPGJ-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB Cc1cccc(Nc2ccccc2C(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)c1C 3336875 XJUCFGUUXYBIMC-JOCHJYFZSA-N 460.574 5.684 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1C 3364285 LBSZZYFBTXTLQH-UHFFFAOYSA-N 490.429 5.259 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5cc(C(F)(F)F)n(C(C)=O)n5)[C@@]4(C)CC[C@@H]32)C1 4897129 BXVQIEJJUANJMC-MKPDMXAPSA-N 492.582 6.540 0 40 JKAB in-vitro O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 8427553 IKVVNVZYSFCTFY-XCQPVXNCSA-N 469.540 6.829 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccc4c(c2)OCO4)n1C1CCCCC1)CCCC3 8453431 WASRRRRZSSIRMN-UHFFFAOYSA-N 454.617 5.863 0 40 JKAB C[C@H]1OC(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(CO)CC[C@]12C 8681820 BWYZTOBVTZACSG-QOAFEPIISA-N 458.727 7.156 0 40 JKAB biogenic,in-vitro COc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1 8722042 BSEVKICWEKFSCY-UHFFFAOYSA-N 489.568 5.930 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 8742938 RZUGCPXSWKNNQI-MFUXGYHDSA-N 486.527 5.136 0 40 JKAB CC(C)N(C(=O)Cn1c([C@H]2CC(=O)N(c3ccccc3F)C2)nc2ccccc21)c1ccccc1 8753198 OSAHSVPAQDIAOX-FQEVSTJZSA-N 470.548 5.138 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2)c1 8766964 ZYHMTICOJPFDSG-QGZVFWFLSA-N 469.632 5.100 0 40 JKAB O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1cccc(OCc2ccccc2)c1 8831363 FEKTYGHLGRKVTB-UHFFFAOYSA-N 464.896 6.065 0 40 JKAB CCN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 8832660 QGMKGGKRRUESHI-FMIVXFBMSA-N 470.400 6.047 0 40 JKAB COc1ccc(Cl)cc1-c1n[nH]c(SCc2csc(N(C(C)=O)c3cccc(C)c3)n2)n1 8943235 SQHRSWOMCCIQBU-UHFFFAOYSA-N 486.022 5.876 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccc(Cl)cc5)nc4c32)cc1 8969003 SKIASFWPGBENRN-XMMPIXPASA-N 490.950 6.892 0 40 JKAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ccc2c(c1)OCO2 9116201 TXOVAYPFVDQHOS-ZDUSSCGKSA-N 493.368 5.014 0 40 JKAB COc1ccccc1CCNC(=O)CSc1ccc(-c2sc(-c3ccccc3)nc2C)nn1 9116645 HAFWPVFJRPXUSK-UHFFFAOYSA-N 476.627 5.035 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)NCC3CCCCC3)nnc2-c2ccccc2)cc1OC 9128140 VGWIEWPUYXCRPR-SFHVURJKSA-N 480.634 5.129 0 40 JKAB C/C(Cl)=C\CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)C[C@H](C(C)C)OC3 9215841 NPYVTVIQGTYRJZ-PSSQXEACSA-N 461.052 6.088 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)Nc2ccccc2)c1 9225222 MHVLUNDKTMVYDW-PMERELPUSA-N 487.559 6.027 0 40 JKAB CCCCCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2OC)cc1OC 9255235 XSXSPITVJJUBKY-DEOSSOPVSA-N 483.634 5.094 0 40 JKAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(C(C)C)cc2)cc1 9288553 IJTUUBGIEKECMN-SANMLTNESA-N 452.558 6.096 0 40 JKAB c1ccc(COc2ccccc2[C@@H]2Oc3ccccc3[C@@H]3CC(c4cccc5ccccc45)=NN32)cc1 9300047 BYBBTJXIHCKVPU-DITALETJSA-N 482.583 7.661 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2-c2ccc(Cl)cc2)c1 9309524 JAGOFNSRSLHACM-UHFFFAOYSA-N 494.960 5.056 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C(=O)N1c1cccc(Cl)c1 9323334 YMSGMCBEVIAELX-BUVRLJJBSA-N 489.358 6.823 0 40 JKAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCc2cccc(Cl)c2)cc1 9382894 FGDKCXWDIYJUPQ-UHFFFAOYSA-N 495.029 5.646 0 40 JKAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1cc(Br)ccc1Cl 9391585 FHAGPPJKZQNXIB-UHFFFAOYSA-N 469.191 5.941 0 40 JKAB CCOc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)ccc1OCCC(C)C 9409090 XZZSSPYNSUCCSN-MHZLTWQESA-N 493.604 5.188 0 40 JKAB Cc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccc(C)c(C)c3)n2)cc1 9409425 SAWHFRXEILDUJB-UHFFFAOYSA-N 467.598 6.126 0 40 JKAB COc1cc(/C=C/c2nc3ccccc3s2)ccc1OCC(=O)Nc1c(Cl)cccc1Cl 9509372 ZCUNZXKEAKKFIL-ZRDIBKRKSA-N 485.392 6.800 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)N[C@@H](C)c1ccccc1 9562045 MUEUOBGKPDQNQX-GBXCKJPGSA-N 486.641 5.138 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NCc3ccc(C)cc3)n2C2CCCCC2)cc1 9585779 SXOZIXKZBLEMSQ-UHFFFAOYSA-N 450.608 5.176 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3C)nn2[C@@H]1C(C)C 9608533 SMTPJWSPUGWAIL-JOCHJYFZSA-N 463.607 5.423 0 40 JKAB C[C@H](NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)c1cccc(Cl)c1 9634713 XCXZPJFQRPBPMA-MIGBEJBISA-N 454.057 5.063 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)c1C 9664552 OBIWJXVNUKFFMB-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB C[C@@H](Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 9779797 ARIKWODZJPUOHV-HZPDHXFCSA-N 472.570 5.046 0 40 JKAB CCCSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Br)cc1 9840909 GSCSODLFSGGFCX-UHFFFAOYSA-N 456.358 5.578 0 40 JKAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCCC2)cc1 9892414 JRXIHRLNVGSOMI-DEOSSOPVSA-N 463.578 5.283 0 40 JKAB Cc1ccc(NC(SCc2cccc3ccccc23)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9973662 CXLQQFISXJLKIE-UHFFFAOYSA-N 459.571 5.064 0 40 JKAB CC1CCN(CC(=O)N2N=C(c3ccco3)C[C@H]2c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 10435188 ZEYBCPJIDABDPK-MHZLTWQESA-N 493.611 5.542 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 10626233 QVVPXPJIGKAGPS-UHFFFAOYSA-N 492.306 5.416 0 40 JKAB COc1ccc(-c2nc(NC(=O)CSc3nncn3-c3ccc(C)c(C)c3)sc2C)cc1 10642573 JZNAGZFATGBFJF-UHFFFAOYSA-N 465.604 5.055 0 40 JKAB COc1cc2c(cc1NC(=O)COC(=O)c1ccccc1Br)oc1ccccc12 11026303 XKQXSNMUKQDOHL-UHFFFAOYSA-N 454.276 5.153 0 40 JKAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3ccc(F)cc3)[nH]2)cc1 12112525 DODPLBUDVPNBOY-UHFFFAOYSA-N 481.574 5.088 0 40 JKAB CCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3cc(=O)c4ccccc4o3)n2)cc1 12442203 ZRXXOFVMUAGGSY-UHFFFAOYSA-N 472.526 5.062 0 40 JKAB CCOc1cccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1 12475815 MSGSLZRTLNTIJO-LJAQVGFWSA-N 499.611 5.926 0 40 JKAB CCCc1noc([C@H](C)Sc2nnc(COc3ccc(OC)cc3)n2-c2ccccc2)n1 12528147 FJLKPZRLYUZPBT-INIZCTEOSA-N 451.552 5.044 0 40 JKAB C[C@@H](NC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F)C12CC3CC(CC(C3)C1)C2 12562456 IFTUWNLPZOOARM-CSNVJCEJSA-N 486.460 5.640 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cn2-c2cc(C)ccc2C)c1 12600358 VHHJRNGYKLCSFM-UHFFFAOYSA-N 490.028 6.743 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)c3ccccc3n2)cc1 12601875 CSCUZUDJJDWFRN-UHFFFAOYSA-N 462.553 5.807 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)o1)N1c2ccccc2Sc2ccccc21 12677297 SLTFKCLGLNGNME-UHFFFAOYSA-N 481.986 6.224 0 40 JKAB Cc1oc2nc(S[C@H](C)C(=O)N3C[C@@H](C)C[C@@H](C)C3)nc(NC(=O)c3ccccc3)c2c1C 12753113 ZOXZLVWIZGELOW-RVKKMQEKSA-N 466.607 5.077 0 40 JKAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccccc1 12777820 VXMAWYSQYZFNFC-UHFFFAOYSA-N 487.050 5.751 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](C(C)C)N1C(SCc1ccc(Cl)cc1Cl)=N2 12856225 LMAKFMMDVFTZOK-LJQANCHMSA-N 478.401 5.559 0 40 JKAB CCCc1noc([C@H](C)Sc2nnc(-c3ccc(OC)c(OC)c3)n2C2CCCCC2)n1 13022784 QWJRBCRNLFPHGD-HNNXBMFYSA-N 457.600 5.656 0 40 JKAB Cn1c(Sc2nc(CN3CCCC3)nc3scc(-c4ccccc4)c23)nc2ccccc21 13063748 YKQIGXNSSMKQJV-UHFFFAOYSA-N 457.628 5.992 0 40 JKAB CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13063941 GNRDNNGCLWBTJR-AREMUKBSSA-N 488.611 5.296 0 40 JKAB CN(Cc1ccc(Cl)cc1)Cn1nc(Cc2cccs2)n(CCc2ccccc2)c1=S 13069224 TUUNCOBOVRNNDA-UHFFFAOYSA-N 469.079 6.052 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(=S)n(CN(C)Cc4ccc(C)cc4)nc23)cc1 13070154 KFZDHMVAOGDTKG-OAQYLSRUSA-N 497.668 6.081 0 40 JKAB COc1ccccc1-c1nn(CN(C)Cc2ccc(C(C)(C)C)cc2)c(=S)n1-c1ccc(C)cc1 13073523 TXRZCKUPJCDETO-UHFFFAOYSA-N 486.685 6.774 0 40 JKAB COc1ccc(-n2c(SCC(=O)N(CC(C)C)CC(C)C)nnc2-c2cccc(C)c2)cc1 13109472 AVGIEENFAIECCR-UHFFFAOYSA-N 466.651 5.484 0 40 JKAB CC(C)Cn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2ccc(Cl)cc2c1=O 13115886 HPCHLIGYMGMXSD-HZPDHXFCSA-N 456.011 5.164 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)sc2c1 13121477 QVYTUYRQNUHVST-UHFFFAOYSA-N 457.606 5.081 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)Nc2cccc(Cl)c2C)c1C 13388564 ZBICOUQUZKSCPT-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 13540600 PIDIKGQVSUCSGW-DUOVIKOCSA-N 460.986 5.159 0 40 JKAB CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(C)o3)sc2c1 13554583 CFGNIBZMUAQMAB-OAQYLSRUSA-N 486.505 5.231 0 40 JKAB COc1ccc(C2=C/C(=C3/N=C(c4ccccc4Cl)OC3=O)c3ccccc3O2)cc1OC 13577105 AZGPERUFUMJOHM-MOHJPFBDSA-N 459.885 5.505 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)ccc1OCc1ccc(Cl)cc1 13898946 MYWYUBYZDGKFSU-CQSZACIVSA-N 466.990 6.017 0 40 JKAB Cc1cccc2c(=O)n(CCCC(=O)Nc3nc(-c4cccs4)c(-c4cccs4)s3)cnc12 14115559 JCQOBQKHKGQUFO-UHFFFAOYSA-N 492.651 6.037 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)Nc1ccccc1C(F)(F)F 14152786 JWAJWCMWTZUOCN-UHFFFAOYSA-N 491.844 6.565 0 40 JKAB O=C(OCc1cnn(-c2ccccc2)c1)c1ccc(Cl)c(NCc2cnn(-c3ccccc3)c2)c1 14253548 XITZXIHNSVHMGW-UHFFFAOYSA-N 483.959 5.681 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(C(=O)O)c(Cl)c1 14269754 FCPRQEPMAOEMHL-JXMROGBWSA-N 461.326 5.478 0 40 JKAB CCc1cc(I)ccc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1 14275971 VEYJUPOJHAYBEA-KPKJPENVSA-N 478.399 5.503 0 40 JKAB CCc1ccc(-c2cnc(Nc3nc(C)cc(C)n3)n2-c2ccc(Oc3ccccc3)cc2)cc1 14608331 FCERMTGRLJEECN-UHFFFAOYSA-N 461.569 7.044 0 40 JKAB COc1ccc(-c2csc(NC(=O)Cc3csc(-c4ccccc4)n3)n2)cc1Br 15322866 MLXDWHXYOWWLSI-UHFFFAOYSA-N 486.416 5.886 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1cccs1 15947631 PUOXRPDYWJZYBJ-YUNKPMOVSA-N 454.573 5.591 0 40 JKAB COc1ccc(CN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc(C(C)C)cc3)C2=O)cc1 16042772 NOFPMOQTZWVSEN-POURPWNDSA-N 493.607 5.185 0 40 JKAB biogenic COc1cc(CNCc2ccc(F)cc2)cc(Br)c1OCc1ccccc1Cl 16195782 MJHRDAVZXIGRQA-UHFFFAOYSA-N 464.762 6.119 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 16479196 SUZRGVVMMZMHGA-UHFFFAOYSA-N 486.593 5.351 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC(F)(F)F)cc2)cc1C 16955989 VYCHLGHWGMLNIS-UHFFFAOYSA-N 488.491 5.690 0 40 JKAB Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5CCC(Cc6ccccc6)CC5)C4=O)cc3)sc2c1 19890024 LSCFVOLVYMMMHD-AREMUKBSSA-N 495.648 5.858 0 40 JKAB CCn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nnc1-c1cc(OC)cc(OC)c1 19928864 NZVAWQOTAOQDEE-UHFFFAOYSA-N 474.586 5.439 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2cccc(Cl)c2)cc1 20035102 UGBVUHUVDVFZRI-VWLOTQADSA-N 485.049 5.747 0 40 JKAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccccc2F)c2ccccc23)cc1Cl 20573819 BDGRQZLCZGDNEZ-XMMPIXPASA-N 452.938 5.267 0 40 JKAB CC(C)Cc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(Cl)cc3)nc2s1 20582918 FUDZRFWGWMJXHY-UHFFFAOYSA-N 485.034 5.548 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20676311 GOEBORXMKSJKPH-SANMLTNESA-N 459.977 5.354 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 21306131 BPWSYPWDUBVMIU-INIZCTEOSA-N 493.412 5.817 0 40 JKAB Cc1ccc(Sc2nc3cc(C)ccc3cc2/C=C2/N=C(c3ccccc3C)OC2=O)cc1 21595151 FRJAUUMUSQXTJK-PCLIKHOPSA-N 450.563 6.656 0 40 JKAB CCC[C@@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3c(C)cc(C)cc3C)N2C1=O 21936204 BQCBTEZTRCIKIC-SFTDATJTSA-N 462.619 5.521 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccccc1Cl 22564908 FSVYFNYUTUJDKX-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(NCc3ccc(C)cc3)c2c1 22574410 MTQWHVLCXPIRKB-UHFFFAOYSA-N 462.571 5.395 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2cccc(C)c2)cc1 22708046 RTZBXCIOGMYPJJ-UHFFFAOYSA-N 472.368 6.091 0 40 JKAB CCOc1ccccc1C1=N/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)O1 23935591 DVGYQBOKGSPDBA-KGENOOAVSA-N 463.917 5.671 0 40 JKAB COc1cccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(=O)NC2CCCCC2)c1 28047465 QKHCMJDJCLYSEG-UHFFFAOYSA-N 487.025 5.049 0 40 JKAB CC(C)CCOc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(-c4ccccc4)cc3)C2=O)cc1 32814468 MAPKLUWSDCXXPC-GDLZYMKVSA-N 485.584 5.184 0 40 JKAB C=Cc1ccc(CSc2nc3cc(C(=O)N4CCCC4)ccc3c(=O)n2-c2ccc(F)cc2)cc1 33077873 WLIQEPZWJHFSCX-UHFFFAOYSA-N 485.584 5.696 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(O)cc(-c3sc(-c4ccccc4)nc3C)n2)cc1C 33170080 WRVCJLXZBMRXKW-UHFFFAOYSA-N 462.600 5.629 0 40 JKAB Cc1ccc(CSc2nnc([C@H](CC(C)C)NC(=O)c3ccc(Cl)cc3Cl)n2C)cc1 33665103 QNUUQHCRPSTDJT-FQEVSTJZSA-N 477.461 6.240 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@@H](C)[C@]2(Br)C(C)=O)C1 35361084 UZRDIAJZUXAVEP-MRZTZLKKSA-N 453.461 5.930 0 40 JKAB biogenic CC(=O)Nc1ccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2-n2cccc2)cc1Cl 36397314 JHLZXVLTRSRDPD-UHFFFAOYSA-N 487.869 5.546 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nccn1-c1ccc(C(=O)NCc2ccco2)cc1 38653487 YSDHKAKVFDZNAI-UHFFFAOYSA-N 480.977 5.088 0 40 JKAB C(=C/c1ccccc1)\C[C@H](/C=C/c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 44831324 FFKBIJDNNHKVGD-GNBJAHSTSA-N 484.687 7.579 0 40 JKAB in-vitro COC(=O)CN1[C@@H](c2ccc(Cl)cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 49591206 MFCQEXGYFMVVSI-PKTZIBPZSA-N 471.782 5.791 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57642062 GYOYYYNIAWUZOB-XMMPIXPASA-N 490.677 5.852 0 40 JKAB c1ccc(CN2CCCN(Cc3ccccc3)C2c2c(-c3ccccc3)[nH]c3ccccc23)cc1 59488025 LPCWIGHFHOMOEW-UHFFFAOYSA-N 457.621 7.242 0 40 JKAB CCc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)cc1 64558200 IJXDUXUBUFHADJ-QFIPXVFZSA-N 451.519 5.028 0 40 JKAB COc1cccc(Cn2c(SCc3ccc(C(C)(C)C)cc3)nc3c(oc4ccccc43)c2=O)c1 67259832 OBAXWCUXIKQQOT-UHFFFAOYSA-N 484.621 6.789 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccccc3Cl)c12)NC(=O)Nc1ccccc1 71415895 IYLHAIFBDJWBLR-UHFFFAOYSA-N 454.964 5.452 0 40 JKAB O=C(Cc1cccs1)Nc1nc(-c2ccc3c(c2)CCCN3C(=O)c2cccc(F)c2)cs1 72341225 SHOFOEYBJUGOIM-UHFFFAOYSA-N 477.586 5.785 0 40 JKAB Cc1cccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4cc5c(cc4cc3Cl)OCCO5)C2)c1 79068628 AACWVOQYAWHYNY-QFIPXVFZSA-N 478.932 5.115 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc(NC(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)cc2)C1 100280571 GYERAPHNMJDEPR-SHRQFBHGSA-N 466.670 6.552 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccc(C)cc4)C3=C(O)C2)cc1 100426266 QLCFSNCLZPOPMB-ZTOMLWHTSA-N 452.554 6.574 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3nn(-c4ccccc4)c(O)c32)cc1 102711472 ZSJCBQVUEYXRDB-CPJSRVTESA-N 463.537 6.194 0 40 JKAB O=C(NC1CC1)c1ccc(CN(C(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)C2CC2)cc1 102987277 WSQCZKVQOXYJHD-JKRLWXMKSA-N 485.466 5.194 0 40 JKAB COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Br 106725392 DZXOKJSMVNJMAT-SXGWCWSVSA-N 483.181 5.457 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)nc2c1 108139155 FZMPBUSLHVQXFN-UHFFFAOYSA-N 498.520 6.098 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)C[C@H](C(C)(C)C)C2)C(=O)NC(N)=O 136429642 GKEQKDPPRLTCGW-PNEVNTOGSA-N 491.613 5.186 0 40 JKAB Cc1cccc(C)c1N(CC(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)S(C)(=O)=O 216248181 KOIQUKSNWYLVDU-UHFFFAOYSA-N 492.641 5.237 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 223132333 HOBFYVFSNQXKNO-SANMLTNESA-N 460.643 5.004 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)ccc2C)cc1C 223182419 IJNPVJPXHKOKDR-HXUWFJFHSA-N 462.615 5.392 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1C[C@@H]1CCCO1 223323857 LBPSANGHQQSUAO-CUJSYCCXSA-N 474.413 5.800 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223352398 WCAFCRUZZRYYMY-DEOSSOPVSA-N 457.058 6.118 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223359969 CZXBYOXOCVQVCA-IBGZPJMESA-N 491.503 6.557 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 223364942 ZOKWGWSCICTXGO-GOSISDBHSA-N 479.448 5.829 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 223378054 KEGQCAMWEHTCKQ-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 223455018 KLAVYYOFBRELAK-XMMPIXPASA-N 485.024 5.347 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223467628 XQKOARFIFNLNII-FUFSCUOVSA-N 486.656 5.491 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 223574968 USWUCLCVSPGKBN-QFIPXVFZSA-N 493.475 6.020 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223737863 DNXKIOVBFUAZKO-VXKWHMMOSA-N 490.412 5.574 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223773827 PQDXLCNSAOHLEH-XZOQPEGZSA-N 461.978 5.106 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 223809514 GREZCLLVYZMDLL-XMMPIXPASA-N 458.643 5.399 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223960974 HTCHQOMFTGAFSJ-IBGZPJMESA-N 487.482 5.623 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccc(C(C)(C)C)cc1 224188167 CXULFPPQTRWMEZ-UHFFFAOYSA-N 486.656 6.151 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Br)cc3)o2)c1 224247824 UKWYLCGTKOBSSL-BJKOFHAPSA-N 490.426 6.590 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224605182 DPRPQEVXCAHCBH-XMMPIXPASA-N 473.082 5.482 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(C)n3C)cc2)cc1 224699358 XVNFUOXIXYFBEF-IZZNHLLZSA-N 454.599 6.006 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1COCC(C)C 224740702 HMYSMGNKPDQDGC-UHFFFAOYSA-N 486.656 5.805 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)c(OC)c1 224803188 FQFRHOCSLRZVDL-BJKOFHAPSA-N 450.608 5.275 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 224809700 AIGIQTJPNUOJJW-QGZVFWFLSA-N 467.462 5.809 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224970695 GZZQIONREPGSDQ-DEOSSOPVSA-N 475.098 5.834 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 224973915 VDBFGTQIQXFYCK-HHHXNRCGSA-N 476.592 5.149 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 225156752 VUUJIIDLVVZTAF-VWLOTQADSA-N 487.109 6.138 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 225159571 KYVWCPFZPDUIFL-QHCPKHFHSA-N 459.055 5.688 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 225272507 REJNCRQDHBKMNF-QZTJIDSGSA-N 479.448 5.828 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225283651 WTQATZAZFNNMNA-WJOKGBTCSA-N 496.695 6.243 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1C1CCCCC1 225341995 SWYKMBXWCPXZSC-IZLXSDGUSA-N 488.701 6.969 0 40 JKAB CC1CCN(CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)CC1 225554218 OMSBIJLRPXTTEE-UHFFFAOYSA-N 469.069 6.681 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225606644 ZZPBXYWGVHPPSB-GOSISDBHSA-N 477.476 6.165 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 225712392 XOAVYKLQYPEFMY-JPYJTQIMSA-N 479.448 5.711 0 40 JKAB CC[C@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccc(C)cc1C 225716368 VDKWSYRACXUTCC-SANMLTNESA-N 458.671 7.270 0 40 JKAB CC(=O)OC[C@@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@](C)(CC[C@@H]4[C@@H](C)[C@H](O)CC[C@@]43C)[C@@H]1CC2 253609742 IYKOZVCKQAGAJN-BLMBCGKQSA-N 458.727 6.868 0 40 JKAB Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)C4(c5ccccc5)CCOCC4)C3)n2)c1 257205287 AYJSIVCJPMOBQJ-QFIPXVFZSA-N 457.574 5.032 0 40 JKAB CN(Cc1ccccc1)C(=O)CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2ccccc2)CC1 257206482 BDRCUGAJECJGDT-UHFFFAOYSA-N 491.031 5.690 0 40 JKAB CN(CCC(=O)N1CCC2(CC1)CO[C@@H]1c3cc(Cl)ccc3OC(C)(C)[C@H]1C2)Cc1cccnc1 257234167 GSLFLANJWHGINK-JYFHCDHNSA-N 498.067 5.115 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)c(F)c2)O3)cc1 257291052 QFJUVUNDIDQMPS-NDEPHWFRSA-N 495.978 5.380 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccc3cnccc3c1)C2)C1(c2ccccc2F)CCOCC1 257322569 WGNARAVDIBIRGJ-DQEYMECFSA-N 458.577 5.434 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccccc1 260924558 IMNQGIDGQOCUOF-JOCHJYFZSA-N 480.630 5.083 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccc(C(C)C)cc2)cc1 260951586 YNBJGYGCANXXPT-XMMPIXPASA-N 492.685 6.116 0 40 JKAB CCOc1cc(CNc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408556708 LEXSZEONVYBFAI-UHFFFAOYSA-N 463.336 6.161 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCCC1 408601728 GUGSNVDHGJAOPP-UHFFFAOYSA-N 470.978 5.478 0 40 JKAB CCn1c(S/C(=C\c2ccc(O)c(Br)c2)C(=O)O)nnc1-c1ccc(Cl)cc1 408633933 NSPSSDDJAMJOBV-YBEGLDIGSA-N 480.771 5.304 0 40 JKAB CCn1c(S/C(=C\c2ccc(C)c(Br)c2)C(=O)O)nnc1-c1ccc(Cl)cc1 408634829 VGNGDOPMRSGXMU-BOPFTXTBSA-N 478.799 5.907 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)c2)c(C)c1 408640837 JZIFNTJKSCBBLA-IBGZPJMESA-N 461.949 5.201 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1S(=O)(=O)NC1CCCCC1 408680502 ZOFVKGNGGUKZCH-UHFFFAOYSA-N 496.654 5.710 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)cc1 408694459 HPDKHMJAWPIJCI-UHFFFAOYSA-N 469.312 5.197 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2cccc(Cl)c2)cc1 408698514 QLJUDSDQKGIYPH-UHFFFAOYSA-N 468.944 6.392 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(Cl)c2)nc1-c1ccc(Br)cc1 408699951 XRFKBCXLGGIDKF-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)cc1 408705914 QGNRWIPCGSUNJH-UHFFFAOYSA-N 479.602 5.047 0 40 JKAB CCOc1cc(Cl)c(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OCC 408866124 FUQNBOGBGGNNTN-GRSHGNNSSA-N 496.810 6.136 0 40 JKAB O=C(c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CC[C@H](c2ccccc2)C1 408980728 WYLTTWQTPKXLNA-QFIPXVFZSA-N 457.537 5.384 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cc(C)cc(C)c2)=N[C@@H]1c1ccccc1 408986396 CCCLCOWAECISBS-AREMUKBSSA-N 499.636 5.650 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)N1c1ccccc1Cl 409067000 IQSNDYVOKOQMHF-MTJSOVHGSA-N 490.795 7.467 0 40 JKAB CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)c2ccccc21 409114440 HOOYYHCVLUORER-ODLFYWEKSA-N 458.772 7.133 0 40 JKAB Cc1ccccc1NCc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 409121002 XQQQSKULKRNQNX-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c2ccccc2)cc1 409182046 HUGPVKIDUJCTIB-SSEXGKCCSA-N 491.974 7.645 0 40 JKAB O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C/c1ccccc1OC(=O)c1ccc(Cl)cc1Cl 409194076 NHRIYQDTHOVYOY-GIJQJNRQSA-N 482.275 5.286 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C1\SC(=O)N(c2ccccc2)C1=O 409364533 XKQGGIFNZSPUQW-ZSOIEALJSA-N 469.154 5.461 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccc(C)cc1 409390951 YXLCMQJDTWCATO-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(C(C)C)ccc2OCC(=O)O)cc1-c1ccc(F)cc1 585264848 QQYCJEVCAXNKPX-UHFFFAOYSA-N 474.532 6.000 0 40 JKAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCN3CCCCC3=O)cc2)CC1 585280859 UGDAWIQHWZLVBH-LJAQVGFWSA-N 498.639 5.057 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCCCCCCCN(C(=O)CC(C)C)c4ccccc4C3)n[nH]2)o1 643554363 QPSGJVCNFOSAGC-UHFFFAOYSA-N 490.648 6.354 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 829549 XNHMETRLLZCKCN-UHFFFAOYSA-N 457.264 6.036 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccccc2)c1 878126 BMLHSZIXIITIRD-UHFFFAOYSA-N 472.570 5.088 0 40 JKAB Cc1nc2ncccn2c1-c1csc(Nc2ccc(Br)cc2Br)n1 1065906 GETMHCBZQSZTHG-UHFFFAOYSA-N 465.174 5.430 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1 1326961 VORMGWQWGHROCU-HHHXNRCGSA-N 489.616 6.134 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327145 TUHRUHKKELNSTJ-UHFFFAOYSA-N 451.979 6.040 0 40 JKAB CCc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccc(F)cc2)C(=O)c2cnccn2)cc1 1333064 FMVWFQRBMZDYGU-SANMLTNESA-N 486.522 5.340 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cc1cccs1 1336064 BONRHNZWGMGGHC-DEOSSOPVSA-N 454.567 5.242 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)ccc1OC(C)C 1892924 FNNIYHFPQCJXIQ-VZUCSPMQSA-N 473.392 6.020 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)c4ccc(-c5ccccc5)cc4)ccc23)cc1 2091548 ZXCXNYQEWNLAGR-UHFFFAOYSA-N 476.528 6.706 0 40 JKAB biogenic CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)c3ccccc3)c12 2095203 QUMXCUYIGMJYJQ-NDEPHWFRSA-N 499.563 6.017 0 40 JKAB biogenic CCc1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c3cc(Br)ccc3n2)cc1 2108096 UGSJXPQVPGUXCP-IRXDYDNUSA-N 451.408 6.345 0 40 JKAB Cc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 2114181 LFJOSAXHSDEHDF-DEOSSOPVSA-N 499.494 5.008 0 40 JKAB biogenic Cc1c(Cc2ccccc2)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12 2129563 ITSVAPFMVZXULY-UHFFFAOYSA-N 459.339 7.176 0 40 JKAB biogenic CC1CCN(C(=O)c2cc(Cl)cc(Cl)c2NC(=O)c2ccc(Cl)cc2Cl)CC1 2182460 DSHJSNGVZNPXBC-UHFFFAOYSA-N 460.188 6.425 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 2213345 JWXCVQZHAJCINL-XMMPIXPASA-N 489.955 5.913 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1cc(I)ccc1Cl 2266590 HDKWQVSCAHNGAP-UHFFFAOYSA-N 492.675 6.144 0 40 JKAB O=c1c(-c2ccc(Br)cc2)c(C(F)(F)F)oc2cc(OCc3ccccc3)ccc12 2326690 HDBMRMOWFIWVPB-UHFFFAOYSA-N 475.260 6.820 0 40 JKAB biogenic Cc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 2350859 VBNPWBDKRHLPSI-QHCPKHFHSA-N 452.535 6.078 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2Cl)n(-c2ccccc2)c2nc3ccccc3nc12 2353176 ZUKBFDSVFLXAHU-UHFFFAOYSA-N 470.916 5.656 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Br)cc2)no1 2417243 WTWYHICZNQMYQU-SFHVURJKSA-N 471.694 5.255 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 2438222 VRDWKXJQFXRSSE-XMMPIXPASA-N 498.560 5.868 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCc2c(Cl)cccc2Cl)cc1 2444878 LGXAOUZOBLJHHJ-UHFFFAOYSA-N 486.424 6.762 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(C)cc1 2446425 PLRPCLYGGHXUHP-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nc3ccc(C)cc3o2)c1 2593806 XYUOSEHCUXZOFX-VQHVLOKHSA-N 453.325 6.771 0 40 JKAB COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCCOc2ccc(C)cc2)cc1Cl 2646607 CRMRVKPDFFJXPH-RCCKNPSSSA-N 468.962 5.806 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2Cc1cc(C)ccc1C 2692253 AFXGTBQFKIFVCQ-UHFFFAOYSA-N 465.546 5.037 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3c(oc4ccccc43)c2=O)cc1 2715945 JCYSMOXWYMXUBJ-UHFFFAOYSA-N 469.566 5.788 0 40 JKAB COc1cccc(NC(=O)[C@H](OC(=O)c2oc3ccc(Br)cc3c2C)c2ccccc2)c1 3285337 NUUWTHJWSLVWHU-HSZRJFAPSA-N 494.341 6.049 0 40 JKAB O=C([C@@H]1COc2ccccc2O1)N(c1ccc(SC(F)F)cc1)c1nc2ccccc2s1 3301460 FMWLIEQITBLHOJ-IBGZPJMESA-N 470.522 6.116 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3C)c3c(C)nn(-c4ccc(C)cc4C)c3n2)cc1 3307071 HFIOFYCQZQXCJU-UHFFFAOYSA-N 474.608 7.190 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](OC(=O)/C=C/c2ccc(Br)o2)c2ccccc2)c1 3320559 GCNGJRPDDYDFPG-XBFAEUMISA-N 454.320 5.595 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 3331460 VVRVBJXDUBVGLD-UHFFFAOYSA-N 454.599 5.466 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2sc(-c3ccccc3)cc2c1=O 3346243 NSECAGUUYCWEIB-UHFFFAOYSA-N 463.584 5.078 0 40 JKAB CCOC(=O)C[C@H](NC(=O)CCc1cn(Cc2ccccc2)c2ccccc12)c1ccc(C)cc1 3627333 WQTWOWCMCPEDPY-MHZLTWQESA-N 468.597 5.741 0 40 JKAB CCOc1cc(OCC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)c1 5948442 MRUSOZZIEVRFPN-UHFFFAOYSA-N 487.600 5.007 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2O)n1CCc1ccccc1 6860460 BYXAAHJJSNKDNF-UHFFFAOYSA-N 486.641 5.749 0 40 JKAB Nc1c(C(=O)N2c3ccccc3Sc3ccccc32)sc2nc3c(cc12)CCCCCC3 8412963 XVQQQJCSXJWHKH-UHFFFAOYSA-N 457.624 6.981 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4c(C)cc(C)cc4C)sc3n2)cc1 8446050 ZRRBUNZYCRHJDB-UHFFFAOYSA-N 477.633 7.698 0 40 JKAB Cc1cc(C)c2c(CC(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)coc2c1 8614293 WNSJZLDBWVCEMG-UHFFFAOYSA-N 472.928 6.883 0 40 JKAB COc1ccc(-c2csc(N3N=C(/C=C/c4ccccc4O)C[C@]3(O)C(F)(F)F)n2)cc1 8753978 GQSJJJRUCAJTKI-JLXBBBJOSA-N 461.465 5.055 0 40 JKAB O[C@@H](c1cc2cc(Br)cc(Br)c2o1)c1ccc(Cl)cc1Cl 8762436 CXRYPRJYFTWQCG-CQSZACIVSA-N 450.941 6.346 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789657 QIHHSLBEPAPKPG-NJHZRGNWSA-N 477.608 6.683 0 40 JKAB biogenic O=C(NCc1c(F)cccc1Cl)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1 8790144 HKOABGDGKBZCEO-UHFFFAOYSA-N 473.891 5.834 0 40 JKAB biogenic CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1C1CCCC1 8824450 UFKJUPWHPIKLRG-OAHLLOKOSA-N 459.019 5.610 0 40 JKAB c1csc(-c2nc(Sc3nnc(-c4cccs4)n3C[C@H]3CCCO3)c3ccccc3n2)c1 8825847 MKCBCFZWULFNSR-OAHLLOKOSA-N 477.640 6.009 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1 8833066 IBNOLARRMPJQDK-UHFFFAOYSA-N 496.386 5.701 0 40 JKAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5oc6c(c5c4)C[C@H](C)CC6)ccc1c23 8870437 RLYDBWSRTSSGQY-OAHLLOKOSA-N 460.555 5.492 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3Cl)CC2=O)cc1 8871512 YIYDMQGEKLAWOW-FQEVSTJZSA-N 459.977 5.852 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@H](C)Cc4c[nH]c5ccccc45)c(C)c3cc12 8879469 VVHOIOYQFSOAFV-MRXNPFEDSA-N 456.542 5.626 0 40 JKAB biogenic Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nc(SC(C)C)ncc2Cl)cc1 8916972 UXIYXIIFAWUHRN-UHFFFAOYSA-N 480.977 6.190 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccccc3-c3ccccc3)n2N)cc1 8936601 OSXQTVHDHOEAAF-UHFFFAOYSA-N 473.602 5.092 0 40 JKAB COc1ccccc1Oc1cncnc1-c1ccc(OCc2c(Cl)cccc2Cl)cc1O 9059118 WZTKMIPAEZCKTC-UHFFFAOYSA-N 469.324 6.536 0 40 JKAB biogenic CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)ccc21 9167467 YJILVPGTQCDJQL-UHFFFAOYSA-N 458.624 5.191 0 40 JKAB Cc1cccc(C)c1NC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9234505 HFKHUSNIQZLEKD-SFHVURJKSA-N 461.949 5.201 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCc3ccc(I)cc3)c2)o1 9235977 CMUWEZUNFDBXIU-UHFFFAOYSA-N 466.658 5.374 0 40 JKAB Cc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)c1C 9238130 HVNFBUJDVSBNHO-FCHUYYIVSA-N 476.005 5.613 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccnc3)sc2c1 9243865 TWZSNJLPYISGET-QFIPXVFZSA-N 453.523 5.671 0 40 JKAB Cc1nc(Cc2nnc(SCc3nnc(-c4cc5c(s4)CC[C@@H](C(C)(C)C)C5)o3)o2)cs1 9253201 KILDLUZVIGFNJB-CQSZACIVSA-N 487.676 5.980 0 40 JKAB C[C@@H](CCc1ccccc1)Nc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 9271752 BFHYAILIMPRDDN-SFHVURJKSA-N 450.611 6.828 0 40 JKAB COc1ccc(Br)cc1-c1nc(CSc2nnc3sc4ccccc4n23)cs1 9284126 ZYALLEJHPHAZJI-UHFFFAOYSA-N 489.445 6.131 0 40 JKAB Cc1ccc(-n2c(SCc3cccc(Br)c3)nnc2-c2ccccc2Cl)cc1 9309444 ATZXGKBDUCKAOF-UHFFFAOYSA-N 470.823 6.951 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2ccc(C(C)(C)C)cc2C)cc1 9331382 WHUXJIJQIWJIHK-UHFFFAOYSA-N 456.586 6.147 0 40 JKAB Cc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccc(F)cc3)n(C)c3ccccc23)o1 9355563 OGKQJOHDGRTQPA-MUUNZHRXSA-N 450.513 6.631 0 40 JKAB COc1cccc(-c2c([C@H]3c4ccccc4C(=O)N3Cc3ccccc3)c3ccccc3n2C)c1 9355593 PPZQMPBGOFTIFG-SSEXGKCCSA-N 458.561 6.599 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nnc(SCc3ccc(Br)cc3)s2)cc1 9366817 XRFFJDNXNQRBNL-UHFFFAOYSA-N 478.437 6.024 0 40 JKAB CCOc1ccc([C@@H]2c3cccn3CCN2C(=S)Nc2ccc(Br)cc2)cc1 9391164 TUGJCYBMVDPUFH-OAQYLSRUSA-N 456.409 5.451 0 40 JKAB FC(F)Oc1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Br)cc3)=NN12 9425482 VOAUAPAQKJVLDC-KNQAVFIVSA-N 471.301 6.293 0 40 JKAB O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2)n1-c1ccccc1Cl 9428379 PSCFDLZGCLUKOH-JLHYYAGUSA-N 484.724 5.814 0 40 JKAB CCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2c1 9445965 UGALHZUYNKBTSB-UHFFFAOYSA-N 489.324 8.042 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2ncnc3c2sc2nc4c(cc23)COC(C)(C)C4)cc1 9471661 PRZSFMGKXXSZBA-CQSZACIVSA-N 464.616 5.519 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1CCCSc1nnc(-c2cccs2)n1-c1ccccc1 9489467 KESUEOVEDYSPIF-UHFFFAOYSA-N 496.617 5.927 0 40 JKAB COC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(C)cc2)nc1C 9592257 DOMQOXWFKGHHHQ-HXUWFJFHSA-N 474.538 5.020 0 40 JKAB CCc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1 9597490 ICUCJTVLFONUHF-RUZDIDTESA-N 481.625 6.060 0 40 JKAB Cc1cccc(-n2c(SCC(=O)NCc3cccs3)nnc2-c2ccc(Cl)cc2)c1 9632860 SENRYZAFKIIMKM-UHFFFAOYSA-N 455.008 5.366 0 40 JKAB CN(C)C(=O)[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)c1ccccc1 9669790 NJDILAZWECJSDZ-QFIPXVFZSA-N 463.006 5.568 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1ccc2c(c1)OCCO2 9730484 GMTFZFGAPDJIJL-UHFFFAOYSA-N 498.535 5.198 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)cc1 9750133 AIKRYLUGGXOFPU-UHFFFAOYSA-N 475.595 5.546 0 40 JKAB CCc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc(Cl)ccc32)cc1 9856209 GOPLYVKGENJMIY-UHFFFAOYSA-N 458.945 5.395 0 40 JKAB O=C(O)c1cc(NCc2ccc(OCc3ccc(Cl)cc3Cl)cc2)ccc1N1CCOCC1 9907711 SFTRGXQSRGFAJO-UHFFFAOYSA-N 487.383 5.719 0 40 JKAB O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 10095613 YQPUWQXCFJPTSL-LJQANCHMSA-N 486.578 5.157 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCCCc2ccccc2)cc1 10110329 NNXQKFHUSYAHSM-UHFFFAOYSA-N 491.440 5.322 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1C 10112290 LUHBKNBWKZHVCB-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB CCOc1ccc2nc(N(Cc3cccnc3)C(=O)CSc3ccc(F)cc3)sc2c1 10187728 KYLOJZZLUYYQNK-UHFFFAOYSA-N 453.564 5.555 0 40 JKAB COc1ccc(-c2nc(C)c(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)s2)cc1OC 11264681 VTJIBTPXFFLQFB-UHFFFAOYSA-N 461.587 5.637 0 40 JKAB O=C(O)c1cc(/C=C/c2ccc(-c3ccccc3Cl)o2)nc2ccc(Br)cc12 11692875 XIDANRSOYXKCLU-VOTSOKGWSA-N 454.707 6.779 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccccc1F 11852561 BTMZUQIPLOYBMO-WQYLPZRJSA-N 482.617 7.965 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1cc(-c2ccc(Cl)cc2)on1 11915953 ALODHNAPWNFVQS-UHFFFAOYSA-N 492.988 5.513 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2Cc2ccccc2)cc1Cl 12492757 NPVWZSSHHKNZQO-UHFFFAOYSA-N 463.006 5.875 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN23)cc1OCc1ccccc1 12617467 GQICBJSOGJSFIN-VIZCGCQYSA-N 462.549 6.517 0 40 JKAB Cc1cc(C(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)c(C)n1CC(F)(F)F 12634757 SLUBDFXQSDQAAF-UHFFFAOYSA-N 492.013 6.439 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1cc(Cl)cc(Cl)c1 12700457 JQKSYQKFKASODQ-LLVKDONJSA-N 453.420 5.691 0 40 JKAB CCN(CC)CCCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl 12705990 QUCRZSOHIGGMFT-UHFFFAOYSA-N 469.029 5.564 0 40 JKAB CC(C)Cc1ccc(-c2cnc(CCC(=O)N3CCC(C(=O)c4ccc(O)cc4)CC3)o2)cc1 12779226 WNWFFCLPYVQABH-UHFFFAOYSA-N 460.574 5.300 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13064732 TZZAYUZWOQGQRH-HHHXNRCGSA-N 484.648 5.270 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3ccccc3SCC(=O)Nc3ccc(F)cc3)CC2)c1C 13072054 OWIFIVPRXBJCKH-UHFFFAOYSA-N 477.605 5.136 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)CCn1ccc2ccccc21 13134721 OHGBOUJXIHGPSB-SFHVURJKSA-N 490.581 5.507 0 40 JKAB COc1cccc(-n2c(S[C@@H](C)C(=O)c3ccc(F)c(F)c3)nc3ccccc3c2=O)c1 13141448 ZFVMYQLNPRLDEM-AWEZNQCLSA-N 452.482 5.036 0 40 JKAB O=C(c1cc2ccccc2o1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 13147533 VOWLPZUFZXZPAD-SFHVURJKSA-N 483.387 6.145 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1 13148763 SUOUYSPFOGCRGC-UHFFFAOYSA-N 475.593 5.650 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1 13498100 MJSJTFOLHFKHBE-DEOSSOPVSA-N 470.997 5.916 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCC3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13499044 FJZJVIVICYBBPF-AREMUKBSSA-N 476.669 5.779 0 40 JKAB O=c1cc(CSc2ccc(Cl)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1 13611449 OUWXDHUZGPDICR-UHFFFAOYSA-N 480.943 5.061 0 40 JKAB Cc1ccc(CCCNC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 13673262 QQXOYUJUFYVUIU-UHFFFAOYSA-N 491.440 5.246 0 40 JKAB CC[C@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712731 YXPWXKIJNWUGBF-OAQYLSRUSA-N 458.967 5.316 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)c(C)c1 13879460 MWXASGKWSSGCOG-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1CC 14152408 UKRYOTAPBJIDSW-UHFFFAOYSA-N 450.486 5.113 0 40 JKAB Cc1cc(-c2cc(C(=O)N3CCC([C@@H](O)c4ccccc4)CC3)c3cnn(C(C)C)c3n2)c(C)s1 14180628 OOLJSTWCURVZFW-SANMLTNESA-N 488.657 5.943 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c(F)c1F 14270059 INGVRQFQDJXYBO-UHFFFAOYSA-N 461.651 5.339 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cccc(NC(=O)c2ccco2)c1 14273088 AFQJZBFTDHTGGB-VQHVLOKHSA-N 467.308 6.751 0 40 JKAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2)o1 14274017 ITORLVCJOOJCDZ-UHFFFAOYSA-N 498.033 5.305 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccc(N2CCCCC2)cc1 14400107 YSNZJOBVMBHEET-UHFFFAOYSA-N 485.609 5.883 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2ccc(Cl)cc2)c(C)c1 14414658 WCEZBBLLDZWBEM-UHFFFAOYSA-N 497.060 5.041 0 40 JKAB CN(C(=O)c1ccccc1C(=O)OCc1csc(COc2ccc(F)cc2)n1)c1ccccc1 14672219 FCPDHBKVTCKOMH-UHFFFAOYSA-N 476.529 5.495 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)ccc1C 15094236 CVTDKGJXSQTTEL-QGZVFWFLSA-N 495.626 5.247 0 40 JKAB CC(=O)N(c1nc(/C=C2\N=C(c3cc(C)cc(C)c3)OC2=O)cs1)c1ccc(F)cc1F 15261981 MOYJLZRWDZYBJE-GRSHGNNSSA-N 453.470 5.067 0 40 JKAB COc1cc(NC(=O)C2CCCC2)c(C(=O)OCc2ncc(-c3ccc(Cl)cc3)o2)cc1OC 15355033 YZOVCNDALGATEX-UHFFFAOYSA-N 484.936 5.498 0 40 JKAB C[C@@H](OCCCNC(=O)c1ccccc1NC(=O)c1ccccc1Br)c1ccccc1 15373125 FNMOHLBNBCYHLB-GOSISDBHSA-N 481.390 5.599 0 40 JKAB O=C(N[C@H](OC[C@@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1cccc(Cl)c1 16041300 DWGJOEKNMCQDLE-QILLFSRXSA-N 454.225 5.047 0 40 JKAB biogenic O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1 16479638 CFSCERGWYINWRU-UHFFFAOYSA-N 486.593 5.095 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3o2)cc1 16692059 HFLKOHYFKMYNRW-UHFFFAOYSA-N 467.550 6.174 0 40 JKAB Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OCCC(C)C)c2)nc1 16741277 GYPGZCSBFMHYIY-RUZDIDTESA-N 454.526 5.671 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OCc2ccccc2)cc1 16750347 MYSYXWZMSNZXKU-HHHXNRCGSA-N 483.564 5.732 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2F)cc1 19855594 LEOKXURDCARDFV-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)N1c2ccccc2Sc2ccccc21 19927802 GKXHFJWXIPRJIS-UHFFFAOYSA-N 495.427 6.156 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N(C)Cc1ccccc1 20116193 XHKOVMYRSNTRSK-JFEPRVOOSA-N 458.646 5.567 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3cccc4ccccc34)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448510 ZCJCDUNPQZDZMI-QGZVFWFLSA-N 476.985 5.885 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 20456343 BFNUXKXVLVKVTI-KRWDZBQOSA-N 472.994 5.339 0 40 JKAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(C)cc1 20457052 JNDULFMQRANHHW-DENIHFKCSA-N 483.461 5.111 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C(C)C)cc2)cc1Cl 20492858 LWQSTZFZGMOEND-SFHVURJKSA-N 487.021 5.979 0 40 JKAB O=C(c1cc(Cl)sc1Cl)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1 20587558 XUKFKNRZDYBUHT-UHFFFAOYSA-N 474.410 5.173 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3cc(Cl)ccc3OC)nnc2c1-c1ccc(Cl)cc1 20672681 JCZAYIMKUKIFFD-UHFFFAOYSA-N 456.333 5.230 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cc1Cl 20975387 JPVMIRQGVOCVQN-CYBMUJFWSA-N 466.752 5.384 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1 21578285 GURLRXGNRNOCKZ-UHFFFAOYSA-N 478.420 5.238 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1cccc(Cl)c1 21937290 YORUWESRUVNNMD-FGZHOGPDSA-N 489.000 5.822 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccc(Br)cc2)cc1 22276413 FTDFXFWKOPSECK-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)Cc2ccccc2)c(C)c1 22535995 XRICGDJEDXVJGO-RUZDIDTESA-N 492.685 5.605 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccc(OC)cc3)c2c1 22574424 BMRIHQMVFOFKBB-UHFFFAOYSA-N 482.989 5.740 0 40 JKAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)c1 22739089 VIPYMIYIYNIORP-UHFFFAOYSA-N 482.030 6.531 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)c1 22739169 GXIPMAOOIBWPIW-UHFFFAOYSA-N 482.387 5.214 0 40 JKAB CCCn1c(Cc2ccccc2)nn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1=S 22918441 QPRSXMCGICLLMU-UHFFFAOYSA-N 497.712 5.780 0 40 JKAB CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3ccc(Br)cc3)N2C1=O 26842060 SARSNHRHBSHHKM-QUCCMNQESA-N 485.403 5.231 0 40 JKAB O=C(Nc1ccccc1)c1nc(SCc2ccccc2)ncc1Sc1ccc(Cl)cc1 28403754 RQPJLBRVCHVAAU-UHFFFAOYSA-N 464.015 6.826 0 40 JKAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1)c1ccc(OC)cc1 30856876 NQNHSZCYFNQUOG-JOCHJYFZSA-N 472.994 5.339 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2-c2ccccc2)c1 32685387 BTJCZVDKBYNECR-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB O=c1c2ccccc2n2c(SCc3cccc(Cl)c3)nnc2n1Cc1ccc(F)cc1 32985509 YRKLUHRGRQFBPL-UHFFFAOYSA-N 450.926 5.177 0 40 JKAB CCCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3Cl)nc3ccccc3c2=O)cc1 33058562 FZVXQKXBCAODJA-UHFFFAOYSA-N 496.007 5.669 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 33478271 DMKJQVHTESFNDQ-UXBLZVDNSA-N 470.739 7.072 0 40 JKAB C[C@H]1S/C(=C/c2nc3ccccc3s2)N(CC(=O)c2ccc(Br)cc2)C1=O 33634269 SFSOAHWPDNEYHT-AINDZBIGSA-N 459.390 5.204 0 40 JKAB CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2ccc(F)cc2)[C@@H]3c2ccc(OCC)cc2)cc1 33720221 MLKPANUBHKBZBM-KHRWHRTMSA-N 498.598 7.060 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cccc(-c4nc5cc(C(C)C)ccc5o4)c3)o2)cc1C 35057600 PHGKOGIRYBLMKP-UHFFFAOYSA-N 450.538 7.747 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)NC(=O)N(c2ccccc2)[C@]1(O)C(F)(F)F 35351277 QHEUTGSTBAFPIA-SXWKCWPCSA-N 474.866 5.361 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc(C)c(C)c4)cc23)cc1 35533925 IGLFHCOEKPIMAR-UHFFFAOYSA-N 450.542 5.618 0 40 JKAB O=C(CSc1ncnc2nc(N3CCc4ccccc4C3)sc12)Nc1ccc(Cl)cc1F 35533943 DBHWIQWVHOTTCU-UHFFFAOYSA-N 485.997 5.172 0 40 JKAB CC(C)CN1C(=O)[C@]2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c2cc(Cl)ccc21 36357835 RBVUMPZCMYOXEV-RUZDIDTESA-N 480.973 5.398 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=C([N+](=O)[O-])C[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 36416754 HBNDZPJHNAAEAB-ZHERTXFJSA-N 473.698 7.564 0 40 JKAB CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(Cc3ccccc3F)c12 39556361 UWKYLXMAFNERNR-IWIPYMOSSA-N 455.558 5.653 0 40 JKAB O=C(Nc1ccc(CNC(=O)[C@H]2CC=CC[C@@H]2c2nc3ccccc3s2)cc1)c1ccco1 40062094 KLZCMOOENQFSMB-PMACEKPBSA-N 457.555 5.508 0 40 JKAB CCOCCCn1c(SCc2nc3cc(Cl)ccc3n2C)nc2cc(Cl)ccc2c1=O 40139014 SKDOBOXAHNQPOP-UHFFFAOYSA-N 477.417 5.309 0 40 JKAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccsc2NC(=O)c2ccc(C(C)C)cc2)c1C 40149102 ZBZYLIADVXROFC-UHFFFAOYSA-N 463.603 5.451 0 40 JKAB COc1ccccc1Nc1nc(-c2sc(NS(=O)(=O)c3ccccc3)nc2C)cs1 40556477 WYUMYHBVWGSSBF-UHFFFAOYSA-N 458.590 5.128 0 40 JKAB Cc1ccc(OCc2cc(=O)n3c(C)csc3n2)c(NC(=O)CSc2ccc(Cl)cc2)c1 41089503 LFJPTRSUEVQGEP-UHFFFAOYSA-N 486.018 5.336 0 40 JKAB CCOC(=O)CSCC(=O)N1c2ccc(OCC)cc2-c2c(ssc2=S)C1(C)C 59428070 FLILAOIAWCFEAI-UHFFFAOYSA-N 469.675 5.483 0 40 JKAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)c(Br)c3)no2)cc1C 67207646 PXEREFOEVYJCDX-UHFFFAOYSA-N 469.314 5.362 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)cc1 67216622 ZRCLCIDOJKAXRH-UHFFFAOYSA-N 469.975 5.034 0 40 JKAB CCOc1ccc(-c2noc(-c3cn(-c4ccc(F)cc4)c(=O)c4ccccc34)n2)cc1OC 67245373 YVLKDEGLXNPOJI-UHFFFAOYSA-N 457.461 5.254 0 40 JKAB O=C(Nc1ccccn1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(F)c(F)c1 67295077 WIBYKELRXSBHKS-QLYXXIJNSA-N 456.246 5.353 0 40 JKAB O=C(N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1)C1(c2cccc(Br)c2)CC1 71844024 ZPYLKFKSXHDNAH-UHFFFAOYSA-N 486.360 5.555 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1 72229978 LOWPIQPXMVCADT-FQEVSTJZSA-N 460.755 5.754 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CC[C@@H](C)CO4)[C@H](C)[C@@H]32)C1 100004822 CVKZWRTYHCDWTE-MEQKNSSVSA-N 472.666 5.544 0 40 JKAB COc1cc2nc(SCc3ccc(C(F)(F)F)cc3)n(Cc3cccs3)c(=N)c2cc1OC 100330598 RVEWVMMOQUGQFI-UHFFFAOYSA-N 491.560 5.954 0 40 JKAB aggregator CCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(O)c2ccccc21 100504379 XYHQJBHZAFJBNY-UHFFFAOYSA-N 484.375 5.255 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc45)[C@H]3C2=O)cc1Cl 102706724 KGDAWQUMZNCGLS-UODIDJSMSA-N 468.940 5.853 0 40 JKAB C[C@]1(c2ccc(Br)cc2)Oc2ccccc2[C@H]2CC(c3ccc(-c4ccccc4)cc3)=NN21 106938238 GEVVGYVBVICDAI-XRKRLSELSA-N 495.420 7.533 0 40 JKAB CCOc1c(Br)cc(C(=O)OCC(=O)c2ccccc2)cc1OCc1ccccc1 108162551 OCLHZUNVADASEH-UHFFFAOYSA-N 469.331 5.467 0 40 JKAB CCNC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 118913331 OWNHVLJNXHRURU-UOQJMCGXSA-N 457.743 8.143 0 40 JKAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(C)cc4)C3=O)o2)cc1 214491943 VVXFRMQYCMFDAE-LFVJCYFKSA-N 475.566 6.448 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222791061 FFIANKCMRWCTBU-HHHXNRCGSA-N 460.593 5.089 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222825686 PXDOJUMHLBWWEH-IBGZPJMESA-N 461.071 5.522 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc2Cl)cc1C 222935021 SQHLPUCZGZHPJI-LJQANCHMSA-N 497.060 6.127 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 223073065 CKKNGPWEMZCKPI-NHCUHLMSSA-N 490.398 5.252 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)cc(C)c1C 223185047 LYKLODWNUWTSMG-UYAOXDASSA-N 489.454 5.085 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 223228233 VFPDEIUGIPJTCT-QFIPXVFZSA-N 479.061 5.743 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 223286694 BLZBNYYFLIOQMW-FQEVSTJZSA-N 453.435 5.337 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223328536 SVXVVDUNWZMTQQ-QGZVFWFLSA-N 478.203 5.232 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 223348603 MVIQUVHRKBFQQK-IRPSRAIASA-N 486.656 5.709 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223360542 XMWLFMZZFGIFLP-IBGZPJMESA-N 471.812 5.196 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)ccc1Cl 223397764 WFEWTWPUJWADDB-RPBOFIJWSA-N 459.018 6.007 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(F)cc1 223479653 OOOHTKILDVOLCA-AMGIVPHBSA-N 476.592 5.068 0 40 JKAB CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223498290 LKEAGBLANDMGJY-AREMUKBSSA-N 466.984 5.564 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 223537212 IYLXIJIPXCHKPJ-NRFANRHFSA-N 499.479 6.088 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 223631941 BRMXTWIFTCGQSQ-LXFBAYGMSA-N 491.075 6.054 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)cc1 223676273 SJLLCJHSWCTADC-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 223830627 WXQGRFCMTQFAOW-FTJBHMTQSA-N 489.044 6.410 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223963028 SOBHXRKCGRHARC-KAYWLYCHSA-N 496.640 5.079 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 224028940 DIUILBHHXNBXLK-HXUWFJFHSA-N 450.604 5.466 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 224285816 VWNDNIHBRBBHLF-SANMLTNESA-N 493.047 5.502 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224388540 VHCWODPEIIMPLS-LJQANCHMSA-N 495.516 6.033 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 224391281 UYDDHSYAWPUXLD-SANMLTNESA-N 492.660 5.614 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224406849 BJPWCNCIXCFREU-QFIPXVFZSA-N 465.396 5.541 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cccc(OC)c3)o2)cc1 224545787 RTDKJFXNHLDIMB-IZZNHLLZSA-N 471.582 5.926 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1cccc(OC)c1 224593845 QARSHEBDNBIHFK-UHFFFAOYSA-N 471.937 5.596 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Cl)cc1 224707884 WMQHTKMCJJQQBS-MRXNPFEDSA-N 497.886 5.278 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224782602 DVFVJUOEVLTRRW-MUUNZHRXSA-N 456.630 5.401 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224841139 BNIDEGOTISBSOV-LJQANCHMSA-N 492.019 5.177 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)ccc1F 224909730 CQMGCANSNZYQAL-RPWUZVMVSA-N 496.032 7.104 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC(c2ccccc2)c2ccccc2)cc1 224941737 AKWXUWIDVYRMQG-PLRJNAJWSA-N 468.578 5.433 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1C(=O)N1CCC(C)CC1 224963995 NLHIEMSBZFHAJP-UHFFFAOYSA-N 487.691 5.072 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224974872 ZXYYEROMDMHUCR-HHHXNRCGSA-N 460.593 5.150 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1Cl 225080368 ATVMNZHTTRYNSP-DLBZAZTESA-N 495.845 5.122 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 225204561 NPOUFHJJMZQGLZ-IAGOWNOFSA-N 451.007 5.044 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 225487532 ZHHKIUSMWUSRQF-AREMUKBSSA-N 497.010 5.414 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)N[C@@H](C)CC)cc1 225742162 TVPLDPWPYXILQN-GAJHUEQPSA-N 479.448 5.657 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2cc(Br)c3nc(N)sc3c2)c(Br)c1 226312274 AJPUILITHREHTA-UHFFFAOYSA-N 485.201 5.038 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)CCC(=O)O1 253531434 RVZSDYIRDJLCRT-BMMQGEEKSA-N 476.657 6.887 0 40 JKAB CC(C)CN1C(=O)C2(CCN(C(=O)c3ccc4ccccc4n3)CC2)C[C@H]1Cc1cccc(F)c1 257226979 FNBMTAYRBCYUPQ-XMMPIXPASA-N 473.592 5.096 0 40 JKAB CC1(C(=O)N2CCC[C@H]2c2n[nH]cc2-c2cccc(Cl)c2)CCN(C(=O)C2CCCC2)CC1 257321716 WCWXWGHWRMLUCZ-QFIPXVFZSA-N 469.029 5.213 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC[C@H](C)c2ccccc2)cc1 260796471 ZOSHNNHQTQALAN-DEOSSOPVSA-N 498.648 5.924 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 260935002 NYNBYVZIUUBGMK-VGSWGCGISA-N 481.058 5.202 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2Cl)c(C)c1 408544676 ILLWTRSKMACISV-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB O=C1CS[C@@H](c2cc(Br)ccc2OCc2ccc(F)cc2)N1c1ccc(Cl)cc1 408555686 HYCYEHFSYJJSJV-QFIPXVFZSA-N 492.797 6.599 0 40 JKAB Cc1ccc(COc2ccc([C@H]3SCC(=O)N3c3ccc(Cl)cc3)cc2Br)cc1 408557956 QYAQSVZOHJEDJN-HSZRJFAPSA-N 488.834 6.769 0 40 JKAB O=C(COc1ccc(C2SCCS2)cc1)Nc1ccc(Oc2ccccc2Cl)cc1 408570529 WKOYIKUEDOCJRQ-UHFFFAOYSA-N 458.004 6.628 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cc(Cl)ccc1Cl 408624425 TVYCBRWWJWTVBR-WJQBNGMASA-N 472.371 6.417 0 40 JKAB CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)cc1Cl 408634676 WJLIINRNOUVNRP-PDGQHHTCSA-N 464.374 5.888 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(NC(=O)c4ccccc4)c3)C(=O)[C@H]2C1 408675693 BPFUPSJBRBMKJQ-UPVQGACJSA-N 479.536 5.037 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 408677190 AWKSYRYCAPGTSC-DEOSSOPVSA-N 452.576 5.209 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccccc4C)cc3)C(=O)[C@@H]2C1 408686378 SHWFTYWDSDVQFQ-LADGPHEKSA-N 466.537 5.885 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)nc1-c1ccc(Cl)cc1 408698423 NRAWZHHYUKKBRY-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1cc(Cl)ccc1Oc1ccccc1 408705083 XZKROWAVLVUTBH-UHFFFAOYSA-N 492.984 6.213 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705129 YOFAZODOHDQLNR-ZWJOUCCZSA-N 481.061 5.813 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(-c3ccccc3)cc2)n(-c2ccccc2)n1 408725880 QOOIWAZSTZYTFS-UHFFFAOYSA-N 483.493 7.477 0 40 JKAB COc1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)cc1 408751241 YDMMUOYYXHJJKC-UHFFFAOYSA-N 450.541 5.548 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 408971236 HRUJKUSJTVYUHE-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB Cc1cc2nc3s/c(=C\c4cccc(OCc5ccc(Cl)cc5Cl)c4)c(=O)n3c2cc1C 408975163 IOSNDHBUICPWSN-KSEXSDGBSA-N 481.404 5.960 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccccc2)=N[C@@H]1c1ccccc1 408992459 STYKQCFZOQAFIM-XMMPIXPASA-N 471.582 5.033 0 40 JKAB COc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)c1 409045706 HGIUAEUCKNAMKV-NSIYGSDQSA-N 461.561 5.736 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1cccc(Cl)c1 409059201 VHMYYFVCJJULDI-IWIPYMOSSA-N 495.984 6.567 0 40 JKAB CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)NC1=S 409076894 BTAIYFNYVASLAA-YVLHZVERSA-N 455.794 5.693 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409106190 MTMNPOSKWVSXBO-KBSHCFNASA-N 466.342 5.170 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(I)c1OCc1ccc(F)cc1 409112738 CJKZBJZQXMKHKA-UHFFFAOYSA-N 491.344 6.247 0 40 JKAB CCOc1ccc(NC(=O)Nc2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)cc1 409124437 AGEXCQXAEXQOCW-UHFFFAOYSA-N 458.499 5.140 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cn(CC(=O)NCc3ccco3)c12 409134448 SUJNEOOPJHUELE-OYKKKHCWSA-N 499.592 5.350 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O)Nc1cccc(Cl)c1 409170730 XJHRXGVOSGZALV-UUYOSTAYSA-N 496.947 5.733 0 40 JKAB Cc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)c(C)n1NC(=O)c1ccccc1 409201306 LJOHQJNNHJPQGQ-MTJSOVHGSA-N 483.952 5.518 0 40 JKAB Cc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(C)c(C)c3)s2)cc1C 409207451 XFUYQHJGJTWVCG-UHFFFAOYSA-N 468.622 7.312 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1OC 409342816 HLDKYHOVGKSMGX-SYZMQFJCSA-N 488.993 5.509 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Br)cc2)n1C 409365351 ZEKBXHUGCHZGHP-GOSISDBHSA-N 493.858 5.650 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\c3ccccc3)n2-n2cnnc2)cc1OC 409370192 MPVSITYQDPUKHW-FVDSYPCUSA-N 455.543 5.036 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409406765 CMTUUGIIARFVMX-UHFFFAOYSA-N 471.022 5.825 0 40 JKAB CCCc1nc(COc2ccc(C(C)(C)CC)cc2)c(C(=O)O)cc1-c1cccc(Cl)c1 585265638 VOBVXEWSPYQNAJ-UHFFFAOYSA-N 451.994 7.319 0 40 JKAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)CCC3CCCCC3)CC2)C1=O 643554465 JOWUMBYZSMAEOO-UHFFFAOYSA-N 468.682 5.610 0 40 JKAB Cc1ccc(CN2CCCCCCCN(C(=O)c3cccnc3)c3ccc(C(=O)O)cc3C2)cc1 643584264 KIKNHRIEKKXPNR-UHFFFAOYSA-N 471.601 5.701 0 40 JKAB CC(C)(C)[S@@](=O)N[C@H](c1ccccc1P(C1CCCCC1)C1CCCCC1)C1CCCCC1 1857795101 MMMATOAROHABTM-QPQHGXMVSA-N 489.750 8.132 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2ccccc2)c1 648269 USLCDGSWYPHKRJ-UHFFFAOYSA-N 471.586 5.121 0 40 JKAB Cc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1Cl 800065 MQNQWCVVSSGBIX-SFHVURJKSA-N 458.933 5.795 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)c(Cl)c3N2)cc1 866977 LJYHSCMIMMFFAR-LSDHHAIUSA-N 470.904 5.197 0 40 JKAB COc1cccc(OC(=O)CSc2nnc(CNc3c(C)cccc3C)n2-c2ccccc2)c1 877819 FCCOKUPFADGSDR-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cc(Cl)cc(Cl)c1 901336 AYRNNYIXAYQURU-UHFFFAOYSA-N 464.321 6.262 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c3ccccc3n2)c1 996393 MSLJWMOFGVVVRL-OAHLLOKOSA-N 471.582 5.448 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)Nc2ccc(C)cc2C)cc1 1224669 RHRPXNFTYHSLMQ-UHFFFAOYSA-N 485.653 6.170 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cc1cccs1 1331739 FAMABXSRXQWGTA-HHHXNRCGSA-N 472.585 5.516 0 40 JKAB CCOC(=O)c1oc2cc(OC(=O)C(C)(C)C)ccc2c(=O)c1-c1nc2ccccc2s1 1463820 HJJNLCNLJWMDEP-UHFFFAOYSA-N 451.500 5.198 0 40 JKAB biogenic Cc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1 1781914 ZSBXCCYGAAMDLZ-NTEUORMPSA-N 470.352 6.076 0 40 JKAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c(C)c(C)c12 2094833 OHKCVKFUMMOAMO-FQEVSTJZSA-N 451.519 5.109 0 40 JKAB biogenic CCOc1ccccc1[C@@H]1N(c2ccc(Cl)cc2)N=C(C(C)=O)N1c1cccc(C(F)(F)F)c1 2144822 CVKHXSLZOXOVKO-DEOSSOPVSA-N 487.909 6.685 0 40 JKAB CCCCc1cc(=O)oc2cc(OCC(=O)c3c(C)n(C)c4ccc(OC)cc34)c(Cl)cc12 2159674 XQRQCMUNWNSGAL-UHFFFAOYSA-N 467.949 5.859 0 40 JKAB biogenic COc1ccccc1-c1c(NC(=O)c2cccc(Br)c2)n(C)c2ccccc2c1=O 2219526 QALHTDURAMCOQQ-UHFFFAOYSA-N 463.331 5.229 0 40 JKAB O=C(Nc1ccccc1Cl)c1c(-c2ccccc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 2230835 IGDBIRHUSJUCOH-UHFFFAOYSA-N 465.984 7.317 0 40 JKAB CCc1nc2sc3c(SCC(=O)c4ccc(Br)cc4)ncnc3c2c2c1CCCC2 2280809 PABKIAXDASOABV-UHFFFAOYSA-N 498.471 6.418 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C)c1-c1ccc2cc(OC)ccc2c1 2283369 IBTQMLKLTRZHLE-UHFFFAOYSA-N 475.566 6.080 0 40 JKAB CCOC(=O)c1c(CSc2ccccc2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 2354871 BASZIBZKBABMLZ-UHFFFAOYSA-N 496.426 6.871 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)cc1 2414535 SBJSKCSRMSVKBQ-QHCPKHFHSA-N 463.892 5.382 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O 2432091 JIXGGRABHCWWCD-QHCPKHFHSA-N 484.533 5.565 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)c(C)c4)cc3N2)cc1OC 3011007 LNNBUFRCPIXXIV-LAUBAEHRSA-N 474.483 5.430 0 40 JKAB O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(CSc2ccc(Cl)cc2)cc1 3241726 IVWBNKWUJMKCTK-UHFFFAOYSA-N 451.975 5.374 0 40 JKAB CCC(CC)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(Cl)c(Cl)c1 3301293 QRUXEOTYWFEGSC-UHFFFAOYSA-N 479.433 5.647 0 40 JKAB COc1ccc2nc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccnc3)sc2c1 3310127 CDXANITYRDSECV-FMIVXFBMSA-N 453.527 5.205 0 40 JKAB O=C(COC(=O)CN(c1ccccc1)c1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl 3318293 CJHKSVMBEAMNNH-UHFFFAOYSA-N 463.843 5.074 0 40 JKAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)c1ccc(C2CCCCC2)cc1 3318299 QGOZMKFWAXIJKD-UHFFFAOYSA-N 495.575 5.613 0 40 JKAB S=c1n(CN2CCCC2)nc(CSc2nc3ccccc3s2)n1Cc1ccccc1 3320326 WQLWDEBZIYHAHQ-UHFFFAOYSA-N 453.662 5.418 0 40 JKAB CCOc1ccc2nc(NC(=O)[C@H](Nc3ccc(C(F)(F)F)cc3Cl)C(C)C)sc2c1 3366317 LWOXPKZBSGALEF-GOSISDBHSA-N 471.932 6.442 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2OC)c1 5946299 JDOFDZVSIUMVII-UHFFFAOYSA-N 475.570 5.809 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 6300488 MHVXRBWEUWVSOB-NRFANRHFSA-N 455.627 5.783 0 40 JKAB CC(C)Oc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCCC4)cc1 8432525 DXGRNIQMTATNBD-UHFFFAOYSA-N 476.667 6.796 0 40 JKAB CN(C(=O)CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1)c1ccccc1 8673750 JGLFTAZREPCHEW-UHFFFAOYSA-N 451.548 5.443 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCc2sccc2[C@H]1c1cccs1 8723708 BQEKYIGJJQOCBQ-IBGZPJMESA-N 457.577 5.265 0 40 JKAB Cc1ccc(OCCCCn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1C 8754751 DNOLGSLJVHBKEA-VWLOTQADSA-N 467.613 6.028 0 40 JKAB Cc1ccc(-c2nnc(-c3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)o2)cc1 8756457 VDAQXKHROPBJLP-UHFFFAOYSA-N 452.558 5.106 0 40 JKAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2c(F)cccc2Cl)c2ccccc23)cc1 8756750 GZBXOULDPXNGGD-DEOSSOPVSA-N 452.938 5.267 0 40 JKAB O=C(NC1CCCCC1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8759080 ARHCCQXATZSZPS-IBGZPJMESA-N 464.009 5.514 0 40 JKAB COc1ccc(CNC(=O)c2ccc(-n3nc4c(c3-c3ccccc3F)CCCC4)cc2)cc1 8782187 UQCGNHNHQUOKGP-UHFFFAOYSA-N 455.533 5.496 0 40 JKAB Cc1c(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cccc1-c1nc2ncccc2o1 8831799 AQPNQJPHMPYREQ-UHFFFAOYSA-N 464.308 7.017 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1OC 8846046 GISPMBNXDKYZAS-VWLOTQADSA-N 470.525 5.121 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2CCc2ccccc2)cc1 8853907 DZQABOBRNTXZQB-DQSJHHFOSA-N 491.682 5.722 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)cc3n2)cc1 8894378 VPMAGBYDNABPNY-UHFFFAOYSA-N 484.412 5.725 0 40 JKAB O=C(N/C(=C\c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccccc1Cl 8925916 OBKWDKUOYYFAAV-MOSHPQCFSA-N 452.739 5.907 0 40 JKAB Cc1ccc(NC(=O)CSc2ncnc3c2sc2nc(CC(C)C)c4c(c23)CCCC4)cc1 9008799 FAVCELKGOAEYFZ-UHFFFAOYSA-N 476.671 6.356 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)N1CCc2ccccc2C1 9128200 JBXTUCHQAQFMGA-FQEVSTJZSA-N 496.652 5.642 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(COc4cccc5ccccc45)nc3c1[C@@H]2c1ccccc1 9210289 CUCVXVNHJACXLC-AREMUKBSSA-N 472.504 5.848 0 40 JKAB CC(C)Oc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2Cl)cc1 9215923 GJPWYPVPEYZFJA-ILBGXUMGSA-N 497.820 7.132 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccnc3)sc2c1 9243006 TWZSNJLPYISGET-JOCHJYFZSA-N 453.523 5.671 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@H]2c2ccc(C(C)C)cc2)cc1 9243079 XUMFXCCGLSGNHX-MUUNZHRXSA-N 467.569 5.702 0 40 JKAB O=c1c2cc(Br)ccc2n(Cc2ccc(Cl)cc2)c(=O)n1-c1cccc(Cl)c1 9287143 QPVHIOABTZBZPS-UHFFFAOYSA-N 476.157 5.270 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1 9309503 ALVACEYGLYFQKM-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB C[C@@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2F)o1)c1cccc2ccccc12 9337551 RUOJCGHNPRDXFN-HZPDHXFCSA-N 451.523 5.471 0 40 JKAB Cc1ccc(-n2c(SCc3nnc(-c4ccc(Cl)cc4)o3)nnc2N2CCCC2)cc1 9468961 SAKCYARTRZABMZ-UHFFFAOYSA-N 452.971 5.172 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1ccc(F)cc1Cl 9508367 YHDQPSBHJZXRKZ-UHFFFAOYSA-N 482.924 5.186 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccccc1C(F)(F)F 9665969 IAZFUVJGZZXKIT-UHFFFAOYSA-N 492.910 5.989 0 40 JKAB Cc1sc(NC(=O)c2cc3ccccc3oc2=O)nc1-c1ccc(Cc2ccccc2)cc1 9679089 YRQSYAVWLNTTRQ-UHFFFAOYSA-N 452.535 6.068 0 40 JKAB Cc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)sc2nc(-c3ccc(F)cc3)cn12 9693195 BUAZNNBFOBOXIZ-UHFFFAOYSA-N 454.958 5.126 0 40 JKAB CCN(CC)C(=O)CSc1nc2c(c(=O)[nH]1)[C@@](CC)(C1CCCCC1)Cc1ccccc1-2 9730639 RLDJLWKCZVMGEX-AREMUKBSSA-N 453.652 5.182 0 40 JKAB COc1ccc2c(CSc3nnc(-c4cccnc4)n3-c3ccccc3C)cc(=O)oc2c1 9768044 ALCLDQVWVQSPJR-UHFFFAOYSA-N 456.527 5.045 0 40 JKAB CC(C)c1ccc(CNc2nc(NCc3ccc(C(C)C)cc3)n(C(=O)c3cccnc3)n2)cc1 9847144 RMSMFIQMZYVRFY-UHFFFAOYSA-N 468.605 5.833 0 40 JKAB Cc1ccc(C(=O)N2c3ccccc3N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccccc2)cc1 10013807 LGYLQVAAIXINOP-MUUNZHRXSA-N 450.969 7.561 0 40 JKAB CC(C)(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1 10059521 PJUBCMAKBQMBIG-WJOKGBTCSA-N 463.577 6.145 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)Nc1ccc(Oc2ccccc2)cc1 10060163 WZNKSCQVDQZBED-PMERELPUSA-N 487.559 6.453 0 40 JKAB COc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2ccc(Br)cc2s1 11612414 YDEYRVUBORFZKL-UHFFFAOYSA-N 484.419 5.429 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1cc(Cl)ccc1Cl 11617440 AYBNCQWIZOJRBL-UHFFFAOYSA-N 459.423 7.463 0 40 JKAB COc1ccc([C@@H](CC(=O)NCc2ccccc2)Sc2nc(-c3ccc(F)cc3)n[nH]2)cc1 12176566 IBWSUKYFASUYCC-JOCHJYFZSA-N 462.550 5.159 0 40 JKAB COc1ccccc1C(=O)Nc1c(C(=O)NCc2ccc(Cl)cc2)sc2nc(C)c(C)c(C)c12 12372287 NTRJBKNZRQBFML-UHFFFAOYSA-N 494.016 6.066 0 40 JKAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)ccc3OC)c2)cc1 12508336 ICADZPQYCBFQDM-UHFFFAOYSA-N 468.575 5.054 0 40 JKAB Cc1cc(NC(=O)c2ccc(C)c(C)c2)n(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)n1 12529643 LDQUIHLGWVQPGT-UHFFFAOYSA-N 469.976 6.101 0 40 JKAB Cc1ccc(OCc2nc(CC(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cs2)cc1 12540980 QYUAVGKNXVWLRH-UHFFFAOYSA-N 454.555 5.755 0 40 JKAB O=C(CSc1ccc2c(c1)OCCO2)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 12541248 KZMVSYVDLVPGEX-HSZRJFAPSA-N 499.514 5.351 0 40 JKAB O=C1N[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccccc1Cl 12579454 RSZMCSJWWLZJRP-DROCLJBVSA-N 459.958 5.399 0 40 JKAB Cc1ccc(Nc2sc(C(=O)c3cccs3)c(N)c2C(=O)Nc2c(C)cccc2C)cc1C 12618802 OLTQGWRQMNUPAI-UHFFFAOYSA-N 475.639 6.852 0 40 JKAB Cc1cccc(-n2c(SCc3cn4ccccc4n3)nc3sc4c(c3c2=O)CCCC4)c1 12624041 DCVSOKIQEKZLLH-UHFFFAOYSA-N 458.612 5.574 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)n1-c1ccccc1 12633232 VVGJKDCAZMSLPI-DEOSSOPVSA-N 486.622 5.895 0 40 JKAB CCn1c(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)nnc1-c1ccc(C(C)(C)C)cc1 12744212 VUMVOMOETKLVKX-QGZVFWFLSA-N 493.702 6.184 0 40 JKAB O=C(Nc1ccc2c(c1)CCC2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 12847018 PLZSNHMKRAWKRQ-UTKZUKDTSA-N 470.451 5.013 0 40 JKAB CCc1ccc2c(CC(=O)N(c3ccc(C(C)=O)cc3)c3nc4ccccc4s3)coc2c1 13126682 AWBQUKNIRGKKGQ-UHFFFAOYSA-N 454.551 6.715 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499611 XCHCDOYVDARMFZ-AREMUKBSSA-N 488.636 5.449 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13501084 PVNDRHNHNPJBHJ-XMMPIXPASA-N 462.642 5.533 0 40 JKAB CC(C)N(C(=O)Cn1c(SCC(=O)Nc2ccc(N3CCCC3)cc2)nc2ccccc21)C(C)C 13562612 MEVOUFQQRFDWMB-UHFFFAOYSA-N 493.677 5.013 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2cccc(F)c2)cs1)c1ccc2c(c1)OCO2 13564929 XEFRLQWLJBMPMD-UHFFFAOYSA-N 487.512 5.133 0 40 JKAB O=C(Nc1c(-c2cc(=O)oc3cc4c(cc23)CCC4)oc2ccccc12)c1ccccc1Cl 13628958 YWWKBVBPGDIIJW-UHFFFAOYSA-N 455.897 6.601 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13680797 WYFJJKWAJMJFAA-QGZVFWFLSA-N 469.434 5.297 0 40 JKAB COc1ccc(OC)c(-c2c([C@@H]3c4ccccc4C(=O)N3C3CCCCC3)c3ccccc3n2C)c1 13943845 BPRMAFBMJQKZHV-PMERELPUSA-N 480.608 6.740 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)o1 14201413 HZWFUBKLVFWCNM-CVEARBPZSA-N 498.605 5.457 0 40 JKAB CCOC(=O)c1sc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)nc1C 14274527 UNCPOBYEONDHSB-PKNBQFBNSA-N 475.979 5.068 0 40 JKAB Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1Cl 15229271 VBNMCMSDCAYSLQ-UHFFFAOYSA-N 482.481 5.552 0 40 JKAB CC1CCN(c2ccc(-c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)nn2)CC1 15882212 MYRRGGABYZIHGT-UHFFFAOYSA-N 476.524 5.200 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 16313053 LWFUIRGLSUPJFU-FMIVXFBMSA-N 476.916 6.414 0 40 JKAB CCOC(=O)c1c(NC(=O)CCCc2nc(-c3ccccc3)no2)sc2c1CC[C@@H](C)C2 16683085 CYSXNZBSACWGBM-OAHLLOKOSA-N 453.564 5.061 0 40 JKAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)cc1 16789156 FYFZVBILJMWJOD-UHFFFAOYSA-N 498.395 5.071 0 40 JKAB COc1ccc(-c2cc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4F)CC3)ccc2OC)cc1 17604903 OHRPJOKJHRDRKG-UHFFFAOYSA-N 480.511 5.140 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 19856547 FBJRYPIDJDXZFJ-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 19868444 VZXVNQMKNWMLLL-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1-c1ccc(CO)o1 20151128 OJDYYUVMUHGMDM-WEVVVXLNSA-N 468.336 6.966 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccccc1-c1nc2ccccc2s1 21595565 CZOWGFCTPNWDSH-BMRADRMJSA-N 481.602 6.750 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4cc(C)ccc4nc3Sc3ccc(C)cc3)C(=O)O2)cc1OC 21596630 PSVSPJJLUFFPOT-BUVRLJJBSA-N 496.588 6.365 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(c2ccc(-c3cccnc3)nn2)CC1 22495725 CTSNOYBXHBEYFS-UHFFFAOYSA-N 461.875 5.066 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1C 22532837 BMHLVCDQRJKMTN-UHFFFAOYSA-N 452.004 6.360 0 40 JKAB Cc1cccc(NC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5Cl)no4)c(C)c3c2=O)c1 23126609 LVVOTIAZAHQKHB-UHFFFAOYSA-N 491.960 5.084 0 40 JKAB COCc1c(C(=O)OCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)oc2ccccc12 23648141 OTAHMTIOPPZWOJ-SFHVURJKSA-N 480.567 5.237 0 40 JKAB Cc1ccc(OCCOC(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2C)cc1 25392275 PWERRCXNJFPZIQ-UHFFFAOYSA-N 477.529 6.896 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 25869073 YWYKAMCFPHUMSZ-FYYLOGMGSA-N 453.767 6.653 0 40 JKAB CCCCCCOc1ccc(/C=c2\sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1OC 26531715 RBBFCFRASXBFDT-KQWNVCNZSA-N 489.597 5.388 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 32116633 NLOUANFCCNPLLI-AWEZNQCLSA-N 481.346 6.393 0 40 JKAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc(Nc2cccc(F)c2)s1 32724228 ARGOGDXVKDFSDS-UHFFFAOYSA-N 484.622 6.140 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3)sc2c1 34720470 ZFJGIHHRKALKKT-UHFFFAOYSA-N 497.645 7.275 0 40 JKAB O=C1N=C(O)/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1Cc1ccco1 35253576 FTVVYKDJWOQNSW-UDWIEESQSA-N 481.302 5.123 0 40 JKAB COc1cc(/C=C2/S/C(=N/c3ccccc3F)NC2=O)ccc1OCc1ccc(Cl)cc1 35645619 AECACWGHNQCEDB-LPYMAVHISA-N 468.937 5.958 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2c(C)oc3ncn(C4CCCCC4)c(=O)c23)cc1 35672380 OGWXJMFREWTOKB-UHFFFAOYSA-N 451.523 5.012 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)N(C)C)c3ccccc3)n2[C@H]2CCCC[C@H]2C)cc1 36391759 CCKJAAJNENYMEQ-LEOXJPRUSA-N 464.635 5.627 0 40 JKAB O=C(NCc1ccccc1Cn1cccn1)c1ccccc1CSc1nc2ccccc2o1 40046968 JOUZVNLQUHKIJT-UHFFFAOYSA-N 454.555 5.295 0 40 JKAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)O[C@@H](Cn1cncn1)c1ccc(Cl)cc1 40155003 WEIZLANLGJILKG-IBGZPJMESA-N 489.384 5.527 0 40 JKAB Cc1nc(NC(=O)C[C@@H]2CCCCO2)sc1-c1csc(Nc2cccc(C(F)(F)F)c2)n1 40556460 VIFOKQNMMFDMTJ-HNNXBMFYSA-N 482.553 6.235 0 40 JKAB CCCCOc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4ccc(Cl)cc4)no3)ccn2n1 44166490 AVORMHPUFRMLDF-UHFFFAOYSA-N 475.936 5.094 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 44791743 CJNJTRZSXFJSOJ-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(F)cc2)cc1 44848594 QXERQAVWJHSENY-SANMLTNESA-N 498.620 5.323 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 44949340 ZRXVZTMVQXSOOL-HHHXNRCGSA-N 480.608 7.186 0 40 JKAB CC(C)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1 51357578 QJNJETWXRCSQMH-UHFFFAOYSA-N 461.562 5.438 0 40 JKAB Clc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(Cc5ccccc5)CC4)ncnc32)cc1 54387953 WFCJLDAYXAHUFX-UHFFFAOYSA-N 480.015 6.063 0 40 JKAB CN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cc(Cl)ccc2Cl)=N1 57401595 KLCPAFNZJOEMKI-UHFFFAOYSA-N 457.770 5.012 0 40 JKAB Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)sc2c1 58840462 ITSJUEZDVKEREV-UHFFFAOYSA-N 489.047 5.389 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)NCc3ccc(Cl)cc3)nc3ccsc3c2=O)c1 67217020 UPJRJDLAZPDWIE-UHFFFAOYSA-N 470.019 5.126 0 40 JKAB COc1ccccc1C(=O)N1[C@H](C(=O)Nc2nc(-c3ccccc3OC)cs2)C[C@@H]2CCCC[C@@H]21 69599704 FIYHIDMEOHNOCU-HSQYWUDLSA-N 491.613 5.239 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2cc3ccccc3n(CC(C)C)c2=O)S1 96117119 WOULCWZTVNBZRU-XMSQKQJNSA-N 480.634 5.164 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc(NC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cc2)C1 100280568 GYERAPHNMJDEPR-JGZRHYTASA-N 466.670 6.552 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 103031961 FHQORNPWKGNRHM-GMQDUPROSA-N 488.653 5.560 0 40 JKAB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCC)C(=O)O)C2=O)cc1OC 110708154 RZPXKAFTGRXOJH-SAGAUJLNSA-N 479.664 5.889 0 40 JKAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CC(C)C)C(=O)O)C2=O)cc1 110708464 RBKIAXKCRAQBPK-CVVHJZTLSA-N 463.665 6.126 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@@H]2[C@H](C)C2=NC[C@H](C)CC2)C1 118928753 AVFPEFZPKZCVMP-OUDVJPJBSA-N 499.736 6.626 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 222837478 AEQZADLJLCJNNB-OAHLLOKOSA-N 491.396 5.151 0 40 JKAB C[C@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 222841214 MTOKOEXQLDVTOE-OAQYLSRUSA-N 453.026 5.697 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)ccc1Br 222850094 AYMKARJJDQSTSR-INIZCTEOSA-N 495.845 5.122 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCSc1ccc(Cl)cc1 223079156 HVKZWNNDXNPPKZ-INIZCTEOSA-N 497.886 5.528 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 223223187 LHBIYKRYVPCMGC-SFHVURJKSA-N 465.421 5.486 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 223316061 QEKDONUCAXFZNX-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 223478528 UGRHFWFTHSOESB-UFHPHHKVSA-N 472.629 5.237 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 223632681 MMZFGGWHOPXWRY-QHCPKHFHSA-N 456.652 5.208 0 40 JKAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1)c1ccc(OC)c(C)c1 223710159 OVSPVWYCNHCJGC-HSZRJFAPSA-N 466.603 5.302 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 223723241 OIUMFOIVOZKDTP-CQSZACIVSA-N 473.853 5.433 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 223740875 IRAFYSGOCYFNQX-LXFBAYGMSA-N 490.619 5.376 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 223751030 UUCVPCFXRWIYIY-WXVAWEFUSA-N 460.593 5.231 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223990782 PMQUFKAXJONCBP-JWQCQUIFSA-N 498.564 5.175 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 224000368 ZSNZDYQQIFAUIH-IBGZPJMESA-N 491.459 5.937 0 40 JKAB CC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(C)c(C)c1 224003408 JPXRYYARXINJJE-OAQYLSRUSA-N 451.032 5.079 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl 224121733 SBSBJMMWBFQFKM-AWEZNQCLSA-N 483.809 5.116 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 224138736 HKPLXIZLALBRNV-SANMLTNESA-N 463.021 5.357 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224145189 DJENHNZXRNXNIB-GDLZYMKVSA-N 468.641 6.075 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccccc1C(C)(C)C 224169285 PCZPCFURHYQPFU-UHFFFAOYSA-N 468.391 6.587 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCc1cccc2ccccc12 224194682 UAXRWLOSSZGRCS-MUUNZHRXSA-N 456.630 5.947 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 224239774 MQJGHNCDWYJRFR-HXUWFJFHSA-N 451.010 5.615 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224276679 DWERSPBOGSEQIF-MUUNZHRXSA-N 486.656 5.545 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccccc1Cl 224484248 LRVSKDCNPVUWBO-DHZHZOJOSA-N 491.031 5.789 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 224620704 APUFFFVEJQTBFL-QHCPKHFHSA-N 459.030 5.224 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224867312 MKIFDKFVLOXDJY-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)Nc3ccccc3Oc3ccccc3)o2)c1 224904490 ROIRKFBJYGFYOG-UHFFFAOYSA-N 462.505 7.062 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 224911259 LLSSWKDTKPIHSQ-KRWDZBQOSA-N 465.421 5.439 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 224970336 GOWAKOUJQWXYQB-UHFFFAOYSA-N 467.657 6.384 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1C 225266653 XDCHJILDGLYLQW-IZZNHLLZSA-N 491.661 5.151 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225288719 RJJNBNOMZXDJRO-AREMUKBSSA-N 497.466 6.092 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225345663 WNRBIPWLWSDRDV-KGLIPLIRSA-N 490.258 6.175 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)n1-c1cccnc1 225366179 YYCJUSUWOBVKAG-IZLXSDGUSA-N 495.652 6.074 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 225481860 LVJOZNMEEPVUAJ-OXJNMPFZSA-N 495.845 5.203 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br 225713889 HZOQBMAOKDIBGP-JOCHJYFZSA-N 489.454 5.283 0 40 JKAB Cc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1C 225806516 YEFAAJAOWMYGKG-KRWDZBQOSA-N 487.046 5.421 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1nc(Cl)cc(Oc2ccccc2)n1 225987184 YKSFKSCZRGIRJX-UHFFFAOYSA-N 487.456 6.764 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CC[C@@H]5C=CC=C[C@H]5C4)cc3)n2)cc1 244983801 IRPPFXMOGRMTIH-UGKGYDQZSA-N 491.638 5.124 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC(C)C)CC[C@]4(C)[C@@H]3CC[C@@]12C 253609217 HWVAWHHNNDOXDU-ONMTWXJHSA-N 470.782 8.986 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cc(-c4ccccc4F)no3)o2)c1 257220857 DMLVCJBUGLZACE-HSZRJFAPSA-N 461.493 5.436 0 40 JKAB C[C@]1(CCC(=O)O)Oc2ccccc2[C@H]2OC[C@@]3(CCCN(C(=O)CCC4CCCCC4)C3)C[C@@H]21 257306207 STHQGUQAUHJMNC-QHGKVXFQSA-N 483.649 5.749 0 40 JKAB O=[S@](O)(=Nc1nc2ccccc2nc1-[n+]1ccc(Cc2ccccc2)cc1)c1ccc(Cl)cc1 334157733 KWHPYFVYMBIVJB-UHFFFAOYSA-O 487.992 5.782 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)cc2)cc1 408545106 OXQUPDSSCYYXMZ-UHFFFAOYSA-N 466.606 6.470 0 40 JKAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(C)cc3)c2)cc1 408586308 NIQHFJKTQJFNRY-UHFFFAOYSA-N 496.585 5.014 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CC[C@H](C(C)(C)C)C2 408600458 ZBSKQBQHNZJLQE-AWEZNQCLSA-N 471.648 5.683 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(OC(C)C)c3)ccc2Cl)cc1C 408619800 NOAKHESLBBBHPB-UHFFFAOYSA-N 472.994 5.797 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(Oc3ccc(OC)cc3)cc2)cc1OC 408622288 PMRNTHLGOHLPTM-UHFFFAOYSA-N 472.335 5.910 0 40 JKAB Cc1ccc(C2=N/C(=C/c3cc(Br)ccc3OC(=O)c3ccc(Cl)cc3)C(=O)O2)cc1 408843447 MSWMKWZZVDCRNI-DEDYPNTBSA-N 496.744 5.975 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 409013661 NENRODUMGBYGPB-SYXCRGJESA-N 496.028 7.306 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccccc1Cl 409017894 IROLOXKOQNEQIF-ZDLGFXPLSA-N 496.810 6.135 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Cl)c1OCc1cccc2ccccc12 409021697 UDLMLQSJPRHOAR-LPYMAVHISA-N 467.974 6.526 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 409059590 SIDAVRKIZOVOCZ-UHFFFAOYSA-N 450.604 5.058 0 40 JKAB Cc1ccc(-n2c(SCc3ccc4ccccc4c3)nnc2-c2ccc(Cl)cc2)cc1C 409108416 XPVJKUXFSDEYIH-UHFFFAOYSA-N 456.014 7.650 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 409182819 OTWAWURWOZEHOO-MRXNPFEDSA-N 461.008 5.569 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 409219599 RZUCGFJHKPBGKM-ANKPHQHTSA-N 494.396 5.950 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(Br)cc2F)S(=O)(=O)c2ccccc2)c1 409262283 HJUIEWVYMSGEEZ-UHFFFAOYSA-N 491.382 5.039 0 40 JKAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)c2ccccc21 409355051 BFQDNWAJODWPHA-JMIUGGIZSA-N 453.951 5.298 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1[C@@H](C)Oc1ccccc1 409358595 MHABVNAXBNXYDP-MRXNPFEDSA-N 489.439 5.548 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OC(C)C 409359748 NSJLVILIMIOUKB-JMIUGGIZSA-N 474.966 5.119 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1cc(C)ccc1OC 409390842 XBNHBYSVBYAFFI-UHFFFAOYSA-N 494.657 5.579 0 40 JKAB Cc1ccc(C(=O)NCCSCc2ccccc2Cl)cc1S(=O)(=O)Nc1ccccc1 409407311 FGDBTRPDCGPWLW-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 409410399 WMEMEUIRRVZASZ-UHFFFAOYSA-N 482.671 5.384 0 40 JKAB O=C(c1ccc(Br)cc1)N1C(=S)C(c2ccc(Cl)cc2Cl)=NC12CCCCC2 585146578 CPBIDUSLYQNURX-UHFFFAOYSA-N 496.257 6.689 0 40 JKAB O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)Cc1c[nH]c3ccccc13)CC2 643558426 NBNSERAFRLYNNY-UHFFFAOYSA-N 494.035 5.355 0 40 JKAB CCCN1CCCCN(C(=O)c2cccc(Cl)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562321 OVETYWUUHVJEHC-NOZRDPDXSA-N 469.025 5.818 0 40 JKAB COc1cccc(C(=O)N2CCCCCCN(Cc3ccc(C(C)C)cc3)Cc3ccccc32)c1 643563468 WZNPMJVUHVBXKD-UHFFFAOYSA-N 470.657 7.042 0 40 JKAB COc1cccc(C(=O)N2CCCCCCN(Cc3cnc4ccccc4c3)Cc3ccccc32)c1 643589103 NMGFMTUKKWPIPA-UHFFFAOYSA-N 479.624 6.466 0 40 JKAB CCCN(CC)c1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3 669371638 LYHUJSZCOAHBKA-UHFFFAOYSA-N 458.631 5.242 0 40 JKAB Cc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)c4ccc(CN(C)C)o4)C[C@H]23)cc1C 1848354051 GFPVVYVLLDZMJF-JCYYIGJDSA-N 471.645 5.088 0 40 JKAB Cn1cc(CCC(=O)N2CCC[C@]3(CC2)CN(c2cccc(Cl)c2)C(=O)O3)c2ccccc21 1848355847 LQPBTOFLAKWEDG-SANMLTNESA-N 465.981 5.172 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1Cl 832586 MXKMASLIZZBEGY-UHFFFAOYSA-N 451.983 5.273 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 865678 MNMHRTZUVUQURT-XJKSGUPXSA-N 485.293 6.111 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1 925599 YEKDNALBKBUVTB-UHFFFAOYSA-N 478.614 5.427 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)COc1ccc(Cl)cc1C 959339 LPZBWHUSJNGRHF-UHFFFAOYSA-N 489.977 5.588 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccccc3F)cc2c1 1327419 FONOOCATSXZKKI-UHFFFAOYSA-N 465.912 5.564 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccccn2)cc1C 1336204 YSWXLHUZUIMWBT-AREMUKBSSA-N 461.631 5.526 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(Cc1cccnc1)C(=O)Cc1cccs1 1341444 XBBUFGQUJKCZRD-VWLOTQADSA-N 482.049 5.558 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Br)cc1 1413865 PIPXSDWPBYLNTO-UHFFFAOYSA-N 452.333 5.384 0 40 JKAB COc1cc(C(=S)N(CCc2ccccc2)CCc2ccccc2)cc(Br)c1O 1443920 YWKJPWZYTLMRSW-UHFFFAOYSA-N 470.432 5.626 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(O[C@H](C)C(=O)OCC)cc1 1785550 ZFVILIBVXKTARF-MRXNPFEDSA-N 467.543 5.175 0 40 JKAB CCOc1cc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)cc(OCC)c1OCC 1791136 TUXFBPPYUPJCTG-UHFFFAOYSA-N 483.586 5.959 0 40 JKAB COc1cccc(OC)c1OCCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1814774 QKRDUUONKSESBN-UHFFFAOYSA-N 493.003 6.374 0 40 JKAB CC(C)(C)[C@H](/C=C/c1ccc(Cl)cc1Cl)n1nnnc1C1(Nc2ccccc2)CCCCC1 2026925 JCCWWBMQBZCBPV-JLQMKUNGSA-N 484.475 7.552 0 40 JKAB CCCCCCc1cc2cc(C(N)=O)/c(=N/c3ccc(Oc4ccccc4)cc3)oc2cc1O 2088863 XHUWYKUPOZOPIV-HYOGKJQXSA-N 456.542 6.385 0 40 JKAB Cc1cc(C)c2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccccc3F)sc2c1 2212231 RIKMXFVIICEEGD-JOCHJYFZSA-N 456.498 5.908 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1OC 2215449 OMAJKPXRRAPNGK-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB COc1ccc([C@H](Nc2ccccc2)[P@@](=O)(OC(C)C)c2ccc(N(C)C)cc2)cc1OC 2264061 CBLAHRQHRLPMHG-NYFMKLKXSA-N 468.534 5.909 0 40 JKAB CCCCCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccccc2F)c2ccccc21 2290251 GJFVOGZEWGLACU-KDYSTLNUSA-N 458.577 6.919 0 40 JKAB CCCCc1ccc(-n2c(N)c(C(=O)NCCc3ccc(OC)cc3)c3nc4ccccc4nc32)cc1 2310757 IYIIVROKOWRPOU-UHFFFAOYSA-N 493.611 5.480 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)c1ccc(Cl)cc1 2346492 DWMBOYHOKNCGEA-UHFFFAOYSA-N 467.015 5.623 0 40 JKAB O=c1/c(=C\c2cccc3ccccc23)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 2376826 IBULEWIIQGPLNL-NNAGEYCMSA-N 488.587 5.611 0 40 JKAB NCCNc1nc(SCc2ccccc2)nc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 2410771 RMHZXFRZGKTRAE-UHFFFAOYSA-N 483.666 6.058 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(Cl)cc2)c1 2433452 WTIGWLWGWYDFPT-UHFFFAOYSA-N 455.008 5.612 0 40 JKAB CCOc1cc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccc(Cl)cc1 2444579 WJIQFUQMSMMBRE-WYJAOCDSSA-N 489.015 5.955 0 40 JKAB O=C(CSc1nnc(SCc2ccccc2)s1)Nc1cccc(Br)c1 2621949 WHMLAEAPKAEMMQ-UHFFFAOYSA-N 452.424 5.324 0 40 JKAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)Nc1c(Cl)cccc1Cl 2626028 ZYZNDCUNWMNDCX-UHFFFAOYSA-N 458.168 5.272 0 40 JKAB COc1cccc(OCCSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c1 2680109 MOYBDTKBENWCPN-UHFFFAOYSA-N 450.585 5.116 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2ccccc2O3)c(C)c1 2692265 YDRHGEQMFSYUDF-UHFFFAOYSA-N 485.584 6.635 0 40 JKAB Cc1ccc(CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(Br)cc2)cc1 2721879 UMZFQKRMAHIQKG-UHFFFAOYSA-N 490.400 6.131 0 40 JKAB CN1c2ccccc2C(C)(C)[C@]12C=Cc1c(c(Br)cc3oc4c(c13)CCCC4)O2 3200557 QQAQTEMRIHOQSH-RUZDIDTESA-N 450.376 6.604 0 40 JKAB O=C(c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl)N1CCc2ccccc21 3215704 NTMNKTKIMBKRQL-UHFFFAOYSA-N 480.895 5.363 0 40 JKAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(Cl)cc2)c1 3234854 MZDLQFKDONZKDE-UHFFFAOYSA-N 485.989 5.375 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1cccc(Cl)c1C 3261990 OWCBRPKQNHLJSI-UHFFFAOYSA-N 490.079 5.893 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@@H](C)c3ccccc3)nnc2-c2ccccc2Cl)cc1 3271706 PGTJHKRLVNPYIN-SFHVURJKSA-N 493.032 5.956 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1coc3ccccc3c1=O)N1C(=N2)C=Cc2ccccc21 3290253 OKVACIOIDYHMQI-MHZLTWQESA-N 490.950 6.607 0 40 JKAB CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(Br)cc2Br)c1 3317402 CKCRMFGWYRLLHQ-UHFFFAOYSA-N 493.604 5.382 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)c1 3469793 BOWWBMPPICPJFT-AWEZNQCLSA-N 463.317 5.361 0 40 JKAB CCOc1ccc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)cc1 4766337 XLEHYXKMCLXKCZ-UHFFFAOYSA-N 482.989 5.154 0 40 JKAB Cc1cc(C)cc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c2N)c1 6194004 JBHHJCXIZQJBBI-UHFFFAOYSA-N 484.024 7.735 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1 6195436 YZUVLYNNTAETPD-UHFFFAOYSA-N 471.582 5.273 0 40 JKAB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc2sc(C(=O)N3CCC[C@H](C)C3)c(N)c12 6246265 SIJAUHYUSHKDSD-SFHVURJKSA-N 471.626 6.402 0 40 JKAB CCN(CC)c1ccc2cc(C(=O)Nc3cccc(Cl)c3Cl)/c(=N/c3cccc(C)c3)oc2c1 6512243 IQFRGHZEBSDKBQ-IKPAITLHSA-N 494.422 7.379 0 40 JKAB O=C(c1ccc(Br)cc1)[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN12 8426692 WVBGAIOARMSIFR-NFBKMPQASA-N 467.750 5.855 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)c(Cl)c2)cc1 8453368 SXDKOBKVGWLVJL-UHFFFAOYSA-N 463.021 7.440 0 40 JKAB C[C@]12C(=O)N(Cc3ccccc3)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 8788858 AFMCHCCCYQPMEG-DWACAAAGSA-N 469.972 5.053 0 40 JKAB biogenic CCc1ccc([C@H]2CN3C(=O)CN(Cc4ccc(C)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789118 IXNGRIJRBZOWBY-NJHZRGNWSA-N 477.608 5.270 0 40 JKAB biogenic CCOC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccccc4C)N3C2=O)cc1 8790446 SUROHRFKCZKXPF-AHWVRZQESA-N 479.536 5.136 0 40 JKAB biogenic Cc1cccc(Cc2cnc(NC(=O)c3oc4ccccc4c3COc3cccc(Cl)c3)s2)c1 8818951 BPZCGZLGNSSBRQ-UHFFFAOYSA-N 488.996 7.273 0 40 JKAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 8832827 YXMZRQQUQPPDLH-UHFFFAOYSA-N 499.423 6.311 0 40 JKAB Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1S(=O)(=O)Nc1ccccc1F 8855707 GYBZAHNJWYMBTO-UHFFFAOYSA-N 493.516 5.033 0 40 JKAB COc1c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc2ccccc2c1Br 8899787 QRGMTIXJQVGGEZ-UHFFFAOYSA-N 473.779 6.640 0 40 JKAB Cc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c(C)c1 8921051 JMKDNWFTFGRULB-SANMLTNESA-N 478.386 5.382 0 40 JKAB CC(C)c1ccc(-c2csc3ncn(CC(=O)Nc4ccc(Cl)cc4Cl)c(=O)c23)cc1 8949762 AKEKOJPZVIIROT-UHFFFAOYSA-N 472.397 6.194 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 8952205 WWMXBNBLFSYJEN-GKHRNNCQSA-N 488.965 7.455 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9046649 YMGAYBZOQGQJQH-WNJJXGMVSA-N 456.586 6.897 0 40 JKAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 9063223 QLCDNWUGZVVLPK-UHFFFAOYSA-N 476.020 5.163 0 40 JKAB Cc1cc(I)ccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 9063319 APZJVJVLPRWWGO-UHFFFAOYSA-N 468.766 5.104 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)nc2c1 9064598 JIOOOIFNIRNXKW-UHFFFAOYSA-N 459.527 5.010 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)NCc1ccccc1 9143396 OJFCHRGGIPTZKK-UHFFFAOYSA-N 485.451 5.621 0 40 JKAB CC1=C(CC(=O)Nc2ncc(C)s2)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 9184068 RZZCBWBQHCPLAB-NHVJZSFJSA-N 452.576 5.685 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1Br 9191264 MBCHHKPFHIHANW-NZQKXSOJSA-N 469.766 6.353 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)CC(c2ccccc2)c2ccccc2)cc1 9345053 LKBTUIZPSMTGDD-UHFFFAOYSA-N 474.560 7.154 0 40 JKAB CCOc1ccc(NC(=S)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 9353456 GUEZPINUDKUWCV-UHFFFAOYSA-N 460.578 5.906 0 40 JKAB COc1ccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NN2)cc1 9354523 ZECXQUXFYOPPGL-NRFANRHFSA-N 474.358 5.405 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1c2ccccc2Sc2ccccc21 9369872 GTDHWWWKDSPVFA-UHFFFAOYSA-N 456.596 6.066 0 40 JKAB Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)NCc3ccccc3)c3ccccc32)c1 9394610 JGNINZGIXSMGRA-UHFFFAOYSA-N 471.626 5.097 0 40 JKAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 9596025 FRBSAZSVZJTLPR-SFHVURJKSA-N 481.581 5.062 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCC3)N=C2c2ccc(Br)cc2)cc1 9599278 BYENVQIYGWAVHJ-UHFFFAOYSA-N 472.408 5.301 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2CCC(c3nc4ccccc4[nH]3)CC2)cc1 9713581 IHCSIXUVCBRRAZ-RUZDIDTESA-N 499.640 5.190 0 40 JKAB COc1ccccc1NC(=O)[C@H](C)Nc1nc(Nc2ccccc2F)nc(Nc2ccccc2F)n1 9933766 HYXNLWOHQHNBDR-HNNXBMFYSA-N 491.502 5.085 0 40 JKAB C[C@@H](Sc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)C(=O)NC[C@H]1CCCO1 9949603 ZXATWSPPEPUVPT-CRAIPNDOSA-N 495.004 5.381 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)ccc1N1CCOCC1 10059846 YWERBXDCXOPUNN-UHFFFAOYSA-N 475.328 5.129 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1)C(=O)NCc1ccco1 10215033 XOHQLPJNQRTUOR-KRWDZBQOSA-N 464.591 5.274 0 40 JKAB Cn1c(SCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)nnc1-c1cc2ccccc2o1 10681745 GDRBTCOQTYVKLY-UHFFFAOYSA-N 481.537 5.767 0 40 JKAB CCc1ccc(-c2noc(CSc3nnc(CN4CCCCC4)n3Cc3ccccc3)n2)cc1 12136127 NKKWLVITEYSKES-UHFFFAOYSA-N 474.634 5.217 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C(=O)NCc1ccco1 12137626 GWLQOUBLHNUXLQ-CYBMUJFWSA-N 477.742 5.032 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c2ccccc2S1 12534902 ZJURXBXBFXQYLW-GOSISDBHSA-N 473.627 5.339 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1ccc(Br)cc1 12568752 LSBMPOFMRYCBEP-SNVBAGLBSA-N 482.201 5.116 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2[C@@H](C)CCC[C@H]2C)nnc1-c1ccc(C(C)(C)C)cc1 12617810 RRKBBAHRZFUYKR-OYRHEFFESA-N 476.690 6.422 0 40 JKAB Brc1ccc(N(Cc2coc(-c3cccs3)n2)Cc2coc(-c3cccs3)n2)cc1 12620807 MSGXLUVHLUSLLA-UHFFFAOYSA-N 498.427 7.089 0 40 JKAB COc1cc(C2=NNC(c3cccnc3)=Nc3ccc(F)cc32)ccc1OCc1ccccc1 12707533 BRBZMDPGQJDSSK-UHFFFAOYSA-N 452.489 5.242 0 40 JKAB O=C(NCCc1cccc(F)c1)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1 12885907 RTNXAJWXCVFVJM-UHFFFAOYSA-N 453.473 5.223 0 40 JKAB biogenic CCOC(=O)c1sc2nc(CN3CCCCC3)nc(Oc3ccc(Cl)c4ccccc34)c2c1C 13040539 XMXHDQWCSDZBBV-UHFFFAOYSA-N 496.032 6.761 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)c3oc4ccccc4c3CSCc3ccccc3)n2)c1 13109473 RCSJLWTUDLDRKG-UHFFFAOYSA-N 484.646 7.859 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N[C@@H]1CCCc2ccccc21 13115020 XFLHCVPIAXASHO-HRAATJIYSA-N 483.037 5.520 0 40 JKAB COc1ccc(-n2c(SCC(=O)N[C@@H]3CCCC[C@@H]3C)nnc2-c2ccccc2)cc1Cl 13141818 XEUXJQWZWKEYFV-OXJNMPFZSA-N 471.026 5.383 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2cccc(Cl)c2)cc1 13150022 RZPXXEJNELTSLX-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB CCN(CC)P(=NC(=S)NCc1ccc(Cl)cc1)(c1ccccc1)N(CC)CC 13302326 YYECZJGXFXDHHJ-UHFFFAOYSA-N 451.020 5.755 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1 13497713 VYNXHMBTQYAWDA-AREMUKBSSA-N 495.044 5.980 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2Cl)cc1 13497735 YLQWPNDLXXEXAV-AREMUKBSSA-N 497.060 5.782 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C)cc2)cc1OC 13502231 ZLNXZTSTNQRHGA-HHHXNRCGSA-N 487.600 5.244 0 40 JKAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccs1 13506456 MNHZJQFSIIRIIA-XMMPIXPASA-N 495.670 5.071 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC(C)C)cc4)=NN23)cc1 13591882 RIMIJYAAZMJMMJ-RSXGOPAZSA-N 493.401 6.487 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2Cc2ccco2)c1 13805309 WPMBIWJCGKFKGM-UHFFFAOYSA-N 488.491 5.345 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)cc3C)n(-c3nc(-c4ccc(Cl)cc4)cs3)n2)c(C)c1 13960812 LCXUTFLTHYRLDM-UHFFFAOYSA-N 470.041 8.217 0 40 JKAB O=C(Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1cccc2c(Cl)cccc12 14272158 FTXKOJDIOYPYBQ-UHFFFAOYSA-N 467.739 7.861 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(Br)cc2Cl)c1Cl 14272983 VCIBKXSAELGRES-UHFFFAOYSA-N 471.993 6.697 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1)c1ccc(Cl)cc1Cl 14273011 WGUIXPUTESRCHM-UHFFFAOYSA-N 469.755 7.305 0 40 JKAB CCOc1ccc([C@@H]2SCC(=O)N2c2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 15106019 KHBQFISAZBIMPH-VWLOTQADSA-N 458.608 6.654 0 40 JKAB Cc1oc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1COc1ccc2oc3ccccc3c2c1 15231422 KZVNGJNQMGFBQL-OYZYGDNFSA-N 483.608 7.401 0 40 JKAB Cc1ccc(N2CC(=O)N(c3ccc(Br)cc3)[C@H](c3ccc(C(C)C)cc3)C2=O)cc1 15413364 PNMBZPOKZXWQQD-RUZDIDTESA-N 477.402 6.002 0 40 JKAB COc1cc(C(=O)Nc2ccc3c(C)c(C(=O)c4ccc(C)cc4)oc3c2)cc(OC)c1OC 15729415 ZIUREZKPSLCANH-UHFFFAOYSA-N 459.498 5.559 0 40 JKAB biogenic O=C(NCCC(c1ccccc1)c1ccccc1)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O 15883344 DSXIGFOBRRFTLB-UHFFFAOYSA-N 491.566 5.536 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3cn4ccccc4n3)n2Cc2ccccc2)cc1 15911879 QNNQEWSGAZJOLB-UHFFFAOYSA-N 453.615 6.231 0 40 JKAB COc1ccc(CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2OC)cc1OC 16060938 BQILNOUMISYVEC-BMRADRMJSA-N 483.568 5.237 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 16154385 YFMPYWHTUDEZSW-UHFFFAOYSA-N 478.393 5.025 0 40 JKAB CCc1ccc(S(=O)(=O)/N=c2/scc(-c3ccc(OC(=O)c4ccccc4)cc3)n2CC)cc1 16754815 WBJFZNMNDWYJDJ-CYYJNZCTSA-N 492.622 5.308 0 40 JKAB Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2ccc(F)cc2F)nn1 16992362 AVIPLAIQCFZIJZ-UHFFFAOYSA-N 460.556 5.646 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 17200647 NGKJLDWCMBWRMF-UHFFFAOYSA-N 494.576 5.234 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 17208656 BRVLUYYTRQJHFJ-UHFFFAOYSA-N 478.883 5.846 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3CCCC[C@@H]3CC)nc3c([nH]c4ccccc43)c2=O)cc1 17269400 NJNJMJNSNUMQBI-SFHVURJKSA-N 490.629 5.149 0 40 JKAB CCN(C(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1nc2ccccc2s1 17273851 SULRAZYWPLBXQN-UHFFFAOYSA-N 455.634 5.020 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N[C@@H](C)c3ccc(Cl)cc3)cc2)cc1 20024260 IKBVEHMUSAPBQU-SFHVURJKSA-N 456.995 5.259 0 40 JKAB O=C(Nc1cc(C(=O)O)c(Cl)cc1Cl)c1ccc(-c2cc3ccccc3oc2=O)cc1 20143616 BLRBKEBEYUZPEZ-UHFFFAOYSA-N 454.265 5.717 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1Cl 20234708 SZPYBEHNDMCYRM-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB COc1ccc(-c2nc(CSc3nn(-c4ccccc4)c(=S)s3)cs2)cc1OC 21332760 FOUBYXMXNKYDPE-UHFFFAOYSA-N 459.643 6.096 0 40 JKAB CC(C)(CO)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 22060418 UDZUMQUGNZBRMN-UHFFFAOYSA-N 485.668 6.190 0 40 JKAB in-vitro CCCc1n[nH]c(=S)n1NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl 22109923 WCDZFUBTKDODSW-UHFFFAOYSA-N 457.814 6.176 0 40 JKAB CC[C@@H](C)N(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22256287 LRNUVEXNTWTEII-IRLDBZIGSA-N 492.620 5.106 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(-c3ccccc3Cl)n2)c(OC)c1 22531007 TUGOMKKNMQYIRB-UHFFFAOYSA-N 450.922 5.894 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1OCc1ccncc1 24749139 CBAFIDHLHWRBJL-UHFFFAOYSA-N 481.268 5.703 0 40 JKAB C[C@H]1Cc2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2N1C(=O)c1ccccc1 28206995 UOYDFSKXVGLKPG-FQEVSTJZSA-N 484.577 5.871 0 40 JKAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccc(OC)cc1 30857437 ABCZBAXWGRTJPD-NRFANRHFSA-N 458.967 5.031 0 40 JKAB CC(C)CCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC(C)C 31391628 WLLCYXDFVBWGBU-UHFFFAOYSA-N 468.763 8.797 0 40 JKAB O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cc(Cl)ccc1Cl 32116470 SCMCEQBBLROEFJ-UHFFFAOYSA-N 499.011 5.351 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)COc3ccc(C(C)(C)C)cc3)sc2c1 32119029 GGTAQECKRCBCIA-UHFFFAOYSA-N 455.649 5.828 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1nc2c(Cl)c(Cl)ccc2s1 32127225 HNLXKKBWLIIEQC-FARCUNLSSA-N 458.164 6.026 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 33490718 ZHHVDJWPOJPRSS-UHFFFAOYSA-N 493.412 5.683 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1Br 35271599 QBJWNIPWBBPCQA-UHFFFAOYSA-N 499.748 5.554 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 35544430 JQTUDHGRHRNGGP-HYFFOGBASA-N 464.993 5.961 0 40 JKAB CO[C@H](C/C=C/C=C/CC/C=C/C[C@H](C)/C=C/C(=C/C(=O)O)CC(=O)O)/C(C)=C/C=C(/C)C(=O)O 38196086 SHCXABJSXUACKU-FAIZTROHSA-N 486.605 5.886 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1cccc(C)c1 38535151 FAFBJBJBUKESQQ-UHFFFAOYSA-N 459.413 5.384 0 40 JKAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 38752679 DHUVGVZBUPSCFS-NRFANRHFSA-N 492.519 5.611 0 40 JKAB CC[C@@H](c1ccc(F)cc1)N(Cc1cccc(F)c1)C(=O)c1ccc(N2C(=O)CCC2=O)cc1 40146398 KJSIEGWHYKCJFO-DEOSSOPVSA-N 462.496 5.412 0 40 JKAB CCN(C(=O)Cc1ccc(NC(=O)Cc2csc(-c3ccccc3)n2)cc1)c1ccccc1 40150717 DHBAFHNEFPFWAT-UHFFFAOYSA-N 455.583 5.587 0 40 JKAB CCOc1ccccc1NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 41108657 VPPVMZSHQCTKLL-UHFFFAOYSA-N 462.347 5.953 0 40 JKAB COc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccc(Cl)cc4)oc3C)c2C)cc1Cl 45900420 UTUMXJIXVXGYBC-UHFFFAOYSA-N 473.316 5.212 0 40 JKAB COCc1ccc(C(=O)Nc2ccc(N(Cc3ccccn3)C(=O)c3ccc(COC)cc3)cc2)cc1 48367167 QULCLYYDZNOOJW-UHFFFAOYSA-N 495.579 5.474 0 40 JKAB CCOc1cc(Br)c(CC(=O)Nc2cccc(COCC3CC3)c2)cc1OCC 60104498 AXJLJLIQVKXHSX-UHFFFAOYSA-N 462.384 5.354 0 40 JKAB Cc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCC(C)CC5)cc4c3C)n2)cc1 64948547 YTOIVUKZYXNCII-UHFFFAOYSA-N 451.548 5.187 0 40 JKAB CCc1cc(=O)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(-c2cccc(Cl)c2)n1 67198677 NWSXYDZLAMPKPL-UHFFFAOYSA-N 470.278 5.437 0 40 JKAB Cc1ccc(Cn2c(SCc3ccc(N4CCCC4=O)cc3)nc3ccccc3c2=O)cc1 67259460 DOURUTPBPDNJGC-UHFFFAOYSA-N 455.583 5.172 0 40 JKAB CCCCCCc1cc2cc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)c(=O)oc2cc1O 69871439 HWVCLNAQHUBIKO-UHFFFAOYSA-N 466.537 7.005 0 40 JKAB COc1ccc(NC(=O)[C@H]2CCCN2C(=O)c2ccc3ccccc3c2O)cc1OC1CCCC1 70017570 NRTRBMBROVCDNI-HSZRJFAPSA-N 474.557 5.119 0 40 JKAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1ccccc1C(F)(F)F 89857572 XQOUPSIIQXUNIR-OUKQBFOZSA-N 492.457 5.148 0 40 JKAB Cc1ccc2nc(NC(=O)CS[C@@H]3Nc4ccsc4C(=O)N3c3ccccc3)sc2c1 97975120 KGXNVUFZPPOAQG-JOCHJYFZSA-N 466.613 5.394 0 40 JKAB CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@]4(C)C(=O)O[C@@H]4[C@H](O)[C@]3(C)CC[C@]21C 100192261 HPCKTSQVFAOGNN-IHYYBPKVSA-N 470.694 5.655 0 40 JKAB O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102139738 YLVSCTKXHHFUEK-LMHMGINLSA-N 491.543 5.042 0 40 JKAB Cc1ccc(N[P@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C)c(Cl)c1 102140966 BGIPULGYVXYPCQ-UUWRZZSWSA-N 493.910 6.236 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OCC(=O)c4ccc(-c5ccccc5)cc4)c3)C(=O)[C@@H]2C1 102531784 FDKVOVARDOUYHG-JSRBVGTNSA-N 453.538 5.541 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1 102647145 CMJIHECBGHQJOF-NQHRYMMQSA-N 452.554 5.629 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)cc1 104306005 YRENCJJJPVOIPQ-CYVLTUHYSA-N 466.493 5.313 0 40 JKAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCC1 150071572 SJQIGWJEMBTPKP-UHFFFAOYSA-N 469.434 5.023 0 40 JKAB COC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2cccc(OC)c2)ccc1Cl 222595266 NOFYAOVGFRSBDK-UHFFFAOYSA-N 482.341 5.382 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222647606 CDYJYYPSJMAJJT-XMMPIXPASA-N 489.591 5.051 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)c(Br)c1 222736216 TXQTVZNFLGLWGX-GOSISDBHSA-N 489.454 5.031 0 40 JKAB O=C(NCc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 222861484 FGJRNYVRGJHNLN-FQEVSTJZSA-N 491.440 5.005 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 223061163 CJFCZNMBWXMJSN-ROUUACIJSA-N 465.421 5.484 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 223132281 HOBFYVFSNQXKNO-AREMUKBSSA-N 460.643 5.004 0 40 JKAB C[C@@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc2c(c1)CCC2 223216708 WWZOZPCCRDIOJN-MRXNPFEDSA-N 454.979 5.121 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223354857 FHSTZZMOASATOJ-FUFSCUOVSA-N 486.656 5.491 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 223646778 FVMYYYFITOYMCO-AJTFRIOCSA-N 493.047 5.582 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1 223785377 IKEUCQFHOGVMRD-RTBURBONSA-N 460.422 5.481 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1)S(C)(=O)=O 223843745 ACJMTSZZMHOHQB-UHFFFAOYSA-N 485.609 5.199 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 223943603 PVLJDSRTNSUXPR-OAQYLSRUSA-N 453.385 5.399 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 224075818 FLHSMVLVKYBDAQ-MRXNPFEDSA-N 463.405 5.021 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224116040 FFMVPLMSOQBFAA-HSZRJFAPSA-N 477.045 5.579 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1c(F)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224225328 BYJRLQCIMACLTC-AREMUKBSSA-N 495.038 5.885 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 224326897 ZHUGDGNQTDFVTF-SANMLTNESA-N 496.623 5.364 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 224354199 NIYNBAXQIANADW-OAQYLSRUSA-N 463.405 5.238 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)n1-c1cccnc1 224362751 FJYIAUJXJCLHKM-IZZNHLLZSA-N 453.615 5.876 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)c1 224524297 PKMRVDKQTOUAJG-LOSJGSFVSA-N 458.587 5.327 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)ccc1F 224908797 UXIRTWQMPOWRIU-DQEYMECFSA-N 477.008 6.459 0 40 JKAB CCOc1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)cc1 224943530 JQDMGIJMNBJCBM-UHFFFAOYSA-N 463.331 6.422 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1Cl 224965919 VMWFNUOAEZHZQV-RPWUZVMVSA-N 478.980 5.851 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 224977731 GXKKWIWFKWOLAZ-MHZLTWQESA-N 493.022 5.721 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 225157203 PHIOZILMANVMMJ-IAGOWNOFSA-N 495.845 5.122 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 225172628 NROLMNDBJVFWRB-HZPDHXFCSA-N 453.435 5.418 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1OC 225176602 WSSNKXRLJMWTLZ-MOHJPFBDSA-N 499.592 5.161 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225194363 SPUNIGQVRRGNOH-HXUWFJFHSA-N 489.591 5.053 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 225212761 VXXGRAGEAOMTAU-IAGOWNOFSA-N 451.007 5.293 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 225461624 CABDEKNLPBDHMP-SANMLTNESA-N 481.011 5.578 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1 225693028 RXMCVVNMNLHMJY-UHFFFAOYSA-N 478.658 5.324 0 40 JKAB Cc1cccc([C@@H](NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c2ccccc2)c1 225700546 CMLGMXQSFCMGNH-LJAQVGFWSA-N 492.688 7.600 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2F)C1 257216731 CVVYMRHRZBPZFB-LJAQVGFWSA-N 474.576 5.176 0 40 JKAB COc1cccc(-c2cc(-c3cc(Cl)c(C)cc3OCC(=O)O)nn2CC(C)C)c1OC 257247477 IZEWPYUIZINWSI-UHFFFAOYSA-N 458.942 5.316 0 40 JKAB COc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2C(=O)O)[C@H](C)c2ccccc2)cc1OC 257316186 VENHSBBRJOJAJC-HXUWFJFHSA-N 491.584 5.694 0 40 JKAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(OC)c(C)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260793603 LPSYJUOXVHWNPW-UXHICEINSA-N 487.449 5.123 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1 408572168 HEMLDPAAOSUJIY-DTQAZKPQSA-N 465.534 6.281 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 408575720 FOCUHIGCPULUGX-HSZRJFAPSA-N 457.382 6.020 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc4ccccc34)cc2)cc1Cl 408597658 ZWYPCXFFMCSQLV-UHFFFAOYSA-N 480.973 5.620 0 40 JKAB CC(C)Oc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 408620661 QDAOLUVWYRUBEZ-HHHXNRCGSA-N 460.599 5.543 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 408622817 RNMKZZKVNCUBIB-UHFFFAOYSA-N 486.637 6.208 0 40 JKAB CCc1nnc(S/C(=C\c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C(=O)O)o1 408631237 GQXAXYVBQQWANI-NDENLUEZSA-N 453.951 5.815 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)Nc1ccc(Cl)cc1 408663128 GKEWEAKUAOOIMQ-UHFFFAOYSA-N 488.165 5.047 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)N(C)C5CCCCC5)cc4)c3)C(=O)[C@@H]2C1 408679883 HHGMKHXVEPTEON-IZZNHLLZSA-N 499.611 5.189 0 40 JKAB Cc1ccc(C(=O)[C@H](CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408684263 NEDXSXUHVMZIFH-QHCPKHFHSA-N 485.399 5.364 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3)n2)cc1 408694974 NDHVWAWMYCGLJY-UHFFFAOYSA-N 477.362 5.656 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1 408697330 JCCWZSWLQXPJDG-UHFFFAOYSA-N 479.353 6.212 0 40 JKAB Cc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)c1 408775003 DZGITQMCGLQADE-SJJVXOANSA-N 469.009 5.281 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1 408926198 QCSDGKHHHAWFFL-LGUFXXKBSA-N 470.037 8.120 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCc2cccc3ccccc23)=N[C@@H]1c1ccccc1 408991556 QITDTVWVOJISCF-HHHXNRCGSA-N 478.617 6.748 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccc(C)cc1 409061415 WZVQYRSNZJSTCS-XYGWBWBKSA-N 475.566 6.222 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1cccc(C)c1 409073281 GRXDLZCRZNQPTL-SRZZPIQSSA-N 483.351 5.987 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc(OCc2cccc(F)c2)c(Br)c1 409100610 QRCFKXKUSLFZLP-NVMNQCDNSA-N 492.266 6.679 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(Cl)c1OCc1ccc(Br)cc1 409114723 IWSMTWNBLBPKRT-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB CCCc1sc2nc(SCc3ccc(Cl)cc3)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409118405 QEUJAITYKHCCSO-UHFFFAOYSA-N 485.074 7.053 0 40 JKAB Cc1ccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)cc1Cl 409121892 ZAOZWYLRVFCXMN-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cc(C)ccc1C)S(=O)(=O)c1ccc(Cl)cc1 409129998 LPNCGQAVUALGPE-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB O=C1S/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)N1CC1CCCCC1 409141039 TVHUVNDKTAUPAZ-RIYZIHGNSA-N 475.202 5.534 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(CC(=O)N3CCC(C)CC3)c12 409142845 BPPCFZNECDQOQT-JLPGSUDCSA-N 487.625 5.703 0 40 JKAB CCOc1ccc(Br)cc1C[C@H]1SC(=O)N(Cc2ccc(Cl)cc2)C1=O 409143173 VNWLNEIASXYAPT-QGZVFWFLSA-N 454.773 5.308 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O 409148720 QTKGIRVHSFUMRT-LICLKQGHSA-N 456.322 5.394 0 40 JKAB COc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)c(OC)c1 409174983 XBIWJDQKKZNOGV-LJAQVGFWSA-N 464.565 6.378 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccccc3-c3ccccc3)n2C)cc1 409198476 GLKMEJCWBPMHAQ-KTMFPKCZSA-N 476.601 6.837 0 40 JKAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O 409233165 RHJVRFXGKUNJCR-RQZCQDPDSA-N 484.177 5.638 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 409235390 PAHMDZLRTGLDRV-GFCCVEGCSA-N 481.323 5.052 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 409240245 GBSWDZSGUZAWKE-FYJGNVAPSA-N 483.351 6.068 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1CC 409326895 GCIYHHONEOJYKX-UHFFFAOYSA-N 452.624 5.602 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C1=O 409348639 OAQAUSMXEJXGRU-YBFXNURJSA-N 489.391 5.140 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O 409366992 ZJVZAGMULRQOPU-OEAKJJBVSA-N 492.528 5.088 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 409411408 WIDOYBYIZTYCTM-UHFFFAOYSA-N 471.022 6.135 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2Cl)CO[C@H]1c1cccc(OCC(=O)Nc2ccn(C)n2)c1 585295228 QUTOWEAROHNSPO-NHZRIVAWSA-N 467.997 5.608 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4cccnc4)C3)CC2)cc1 643570417 DWYCBRFWAURGJM-UHFFFAOYSA-N 497.683 5.920 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)c2ccccc2Cl)Cc2ccccc21 643588902 LRXVMMMCOSROPI-UHFFFAOYSA-N 455.042 6.716 0 40 JKAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1c(C)nn(-c2ccccc2)c1Cl 684304 NFWMSNURFMWEBB-HSZRJFAPSA-N 492.992 5.242 0 40 JKAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(Cl)c4)c3N2)c1 883991 VTETVVIPAXNDTK-ROUUACIJSA-N 485.293 6.111 0 40 JKAB Cc1sc2ncn3c(SCC(=O)Nc4ccc(Oc5ccccc5)cc4)nnc3c2c1C 925329 QAQLHORJUKJKLB-UHFFFAOYSA-N 461.572 5.479 0 40 JKAB C[C@H]1CCc2c(sc3ncn4c(SCC(=O)N(c5ccccc5)c5ccccc5)nnc4c23)C1 929558 WGQDZGJCNDRYDN-KRWDZBQOSA-N 485.638 5.921 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2[C@@H](C)c2ccccc2)c1 931612 ZXSJUPZLDADNDI-INIZCTEOSA-N 491.638 5.618 0 40 JKAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)cc1 1099441 JLGZMORSPYPOEP-FQEVSTJZSA-N 498.670 5.479 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3ccc(Cl)cc3C)c(C(=O)Nc3ccccc3)sc2n1 1320919 PQEWCXWNMOYQIU-UHFFFAOYSA-N 480.977 5.175 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccccc3Cl)cc2c1 1327371 XXNPCRPHDWPCGY-UHFFFAOYSA-N 461.949 5.467 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2C)c1 1331576 DVGVVWMLHSNISD-GDLZYMKVSA-N 498.648 5.694 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)c1 1332167 AISUDQOHFPFYPH-AREMUKBSSA-N 468.532 5.568 0 40 JKAB COc1ccc2c(c1)c(CC(=O)NC1CCC(C)CC1)c(C)n2C(=O)c1ccc(Cl)cc1 1456190 RIFSOIYCKIMSKM-UHFFFAOYSA-N 452.982 5.538 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(Br)c2)sc2c1CC[C@@H](C)C2 1783218 DITZFTSAYDNNBX-OLZOCXBDSA-N 466.397 5.218 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1cccc2c(Br)cccc12 1848981 WHXCUNKSZNCTEQ-UHFFFAOYSA-N 460.353 5.478 0 40 JKAB Cc1ccc(SC2=C(Nc3ccc(C)c(Cl)c3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 1907273 OPSBHPHKJBNBSS-UHFFFAOYSA-N 483.420 6.595 0 40 JKAB CCCc1nc2sc3c(N(CCO)Cc4ccccc4)nc(SC)nc3c2c2c1CCC2 2210459 YQLUHURIVNURQB-UHFFFAOYSA-N 464.660 5.402 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(F)cc2)o1 2220819 XHCLDDAVRIQVRP-FQEVSTJZSA-N 468.554 5.791 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)n(-c2ccccc2OC)c2nc3ccccc3nc12 2279820 FGSCVTNZZXENTE-ISLYRVAYSA-N 492.535 5.411 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nc2sc3c(c12)CC(C)(C)OC3 2343605 IJNSVDHUZPFHSV-UHFFFAOYSA-N 475.639 6.249 0 40 JKAB O=C(O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1nn(-c2ccccc2)c(=O)c2ccccc12 2628183 RXOVPKOZODFHFP-LJAQVGFWSA-N 499.526 5.648 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NS(=O)(=O)c1ccc2ccccc2c1 2631221 SHPMBJUENOPQKZ-UHFFFAOYSA-N 471.987 6.199 0 40 JKAB C[C@@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)N[C@@H]1CCCc2ccccc21 2641222 GHSPACGDBBSTSG-CXAGYDPISA-N 470.019 6.279 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 2662468 UWIOGUDPLJFJNZ-UHFFFAOYSA-N 452.576 5.070 0 40 JKAB O=c1c2c(nc(SCc3ccc(C(F)(F)F)cc3)n1-c1ccc(Br)cc1)CCS2 2720051 MYPXOWZMHHBELV-UHFFFAOYSA-N 499.377 5.954 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(C)cc2)cc1 2720664 JBRFSFVKWVJOKN-UHFFFAOYSA-N 454.555 5.215 0 40 JKAB C[C@@H](c1ccccc1)n1c(-c2cccc(COc3cccc(Br)c3)c2)n[nH]c1=S 2792063 RBCUBFIBMQFBIJ-INIZCTEOSA-N 466.404 6.558 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccccc3c3nc(CCc4c(C)n[nH]c4C)nn23)c(C)c1 2969667 KQEKQDYHMFJEGZ-UHFFFAOYSA-N 499.644 5.059 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@H](C(C)(C)C)C2 3261980 XPVXCWBMJAKKEH-KRWDZBQOSA-N 464.993 6.143 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCCCC2)cc1 3301565 DQUIRVJDBNBYCP-UHFFFAOYSA-N 498.505 5.630 0 40 JKAB Cc1sc2nc(CSc3nc4ccccc4c(=O)n3-c3ccc(C(C)C)cc3)[nH]c(=O)c2c1C 3303448 RFQNRCQYIHGCBK-UHFFFAOYSA-N 488.638 5.716 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)NCc3cccs3)nnc2-c2cccc(Cl)c2)cc1 3348587 YFLCHJFBWZMXDW-UHFFFAOYSA-N 485.034 5.456 0 40 JKAB O=C(COC(=O)c1cc2ccccc2cc1O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3348722 HVLOZCCDQFQCPI-UHFFFAOYSA-N 459.885 5.225 0 40 JKAB COc1ccc(-c2cc(-c3nnc(CSc4nc(C)cs4)o3)c3ccccc3n2)cc1OC 3361942 CPNCZXJUVZGDSS-UHFFFAOYSA-N 476.583 6.026 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1ccncc1 3407123 SXNIKZDSEORPME-OALUTQOASA-N 455.587 5.096 0 40 JKAB CCC[C@@H](CNC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(Cl)cc1Cl 3450886 PNCUPKHIUAPYOK-KRWDZBQOSA-N 487.427 6.210 0 40 JKAB CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(CSc4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O 3840649 GLGYCLYFRKJETF-DHIFCWHLSA-N 486.747 5.993 0 40 JKAB biogenic,in-vitro O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1cccc(-n2cccc2)c1 4123034 IBLYWXPHRUSBCV-HHHXNRCGSA-N 456.929 5.138 0 40 JKAB CC(C)(C)c1ccc(C2=NCC(=O)N(CC(=O)OC3CCCCC3)c3sc4c(c32)CCCC4)cc1 6075389 ARDMRIFYIFOFGY-UHFFFAOYSA-N 492.685 5.984 0 40 JKAB CCOc1ccc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)c(C)cc2c1 6134239 LERZLJPXJFZLKZ-UHFFFAOYSA-N 458.608 6.864 0 40 JKAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c12 6443630 HSCMKLYWIASWNB-DEOSSOPVSA-N 460.626 5.074 0 40 JKAB CCCOc1ccc(C(=O)[C@@H](CC[C@H](CN(C)C)C(=O)c2ccc(OCCC)cc2)CN(C)C)cc1 6500692 LWQLTAXHAYVLRG-WMPKNSHKSA-N 496.692 5.466 0 40 JKAB Cc1ccc(NC(=O)c2c(C)c(-c3ccccc3)nc3c(C)cc(Br)cc23)cc1C 8383682 UORWSBZMAJKBIU-UHFFFAOYSA-N 459.387 7.150 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)cc1Br 8589810 FBVTZFVUYAKEBA-UHFFFAOYSA-N 492.156 6.825 0 40 JKAB Brc1cc(Br)c2nc(-c3ccc(Sc4ccccc4)cc3)ccc2c1 8781844 PDXOMLSFAAOKNN-UHFFFAOYSA-N 471.217 7.578 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)NCCc1ccccc1 8824166 FNJDIXYGUVGVOU-UHFFFAOYSA-N 466.969 5.178 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)cc3O)nc2c1 8833354 XHNPQCBEMSPBFO-UHFFFAOYSA-N 475.570 5.677 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc3noc(-c4ccccc4)c3c2)cc1 8834431 RDPKHWZYLWAYNE-POURPWNDSA-N 457.533 7.046 0 40 JKAB Cc1sc2ncn([C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)c(=O)c2c1-c1ccc(F)cc1 8844014 CFTSAROBKISOOG-LBPRGKRZSA-N 475.467 5.791 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2Cc2ccc(C(C)C)cc2)CC1=O 8871289 QDQIVWFLNJLTDC-HSZRJFAPSA-N 453.586 6.127 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)cc3n2)cc1 8894446 LBZPBGPMMKJETR-UHFFFAOYSA-N 487.629 5.453 0 40 JKAB O=C(COc1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(Cl)cc1Cl)C[C@@H]1CCCO1 8915781 USBAAMKXRIOZOS-LBPRGKRZSA-N 484.248 5.276 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1C[C@@H](c1ccco1)N1CCCC1 8917518 WSSIJEFYACYBJC-GBXCKJPGSA-N 474.944 5.422 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](c5ccccc5)CC[C@H]4C3=O)cc2)cc1 8923849 KABJEZDXXNEIOY-HQGVHHEMSA-N 495.575 5.497 0 40 JKAB COc1cccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)Nc2ccc(Cl)cc2Cl)c1 8959168 ABDXNAVGNMSQCN-VYIQYICTSA-N 473.743 6.886 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)c1 9064959 KQEUNRCTIADBGA-UHFFFAOYSA-N 461.612 6.187 0 40 JKAB C[C@@H]1c2cc3c(cc2CCN1C(=O)c1cc(-c2cccs2)nc2ccccc12)OCCCO3 9128695 DIYOPLAUOKKBRY-QGZVFWFLSA-N 456.567 5.884 0 40 JKAB CCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(Cl)cc3)c(Cl)c1)C2=O 9203509 JWTYNRYQUVIIQG-UHFFFAOYSA-N 456.281 5.763 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1cc(F)c(F)c(F)c1F 9372982 ARVPWYNKGDPBAO-UHFFFAOYSA-N 483.439 5.418 0 40 JKAB COCCCNC(=O)CSc1[nH]c(-c2ccc(Br)cc2)nc1-c1ccc(C)cc1 9674161 WBPIPYOQIFDXQZ-UHFFFAOYSA-N 474.424 5.059 0 40 JKAB Cc1nc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)c2c(-c3cccs3)csc2n1 9807077 DGCDTTWOVJELRV-UHFFFAOYSA-N 453.570 5.034 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cccc(OC)c2O3)cc1 9859338 OHBUEFPDJPDJHP-UHFFFAOYSA-N 499.592 5.978 0 40 JKAB CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@H]1c1ccc(C)cc1 9942726 FJBJVLZLHWIHQU-FQEVSTJZSA-N 454.983 5.384 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cc(C)cc(C)c4)n2)Cc2cc(C)ccc2O3)cc1 9955170 BRJRRCZICBLNRT-UHFFFAOYSA-N 481.621 6.805 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C(c1ccccc1)c1ccccc1 9986273 PIDGTHGXSOJKPG-UHFFFAOYSA-N 478.614 5.031 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128675 YPXSQABXXRKDBG-LJQANCHMSA-N 483.804 5.175 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Br)c(Cl)c3)c2C)cc1 10314796 TUJURYQWJOXHLS-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(Cl)cc1C(F)(F)F 10331997 PGLPCFXRGUPESA-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Cc1cc(Br)c(NC(=O)COc2ccc(C)c3c2C(=O)C[C@@H]3C)c(Br)c1 11052631 MJLHRZCIYFLSIE-LBPRGKRZSA-N 481.184 5.536 0 40 JKAB CC(C)CCOC[C@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 12382232 JCFKAXYHTKFVAS-QABPDZFRSA-N 478.998 5.067 0 40 JKAB CSc1cccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)c1 12526089 VYKPWAQYSCAYGF-UHFFFAOYSA-N 481.426 5.697 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2F)o1)c1ccc(-c2ccccc2)cc1 12569509 PDGKDICGJGWQGE-ZWKOTPCHSA-N 477.561 5.985 0 40 JKAB COc1ccc(CN2c3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3N3CCC[C@H]32)cc1 12597376 GWRWLDWTEJMJHF-XMMPIXPASA-N 469.994 5.096 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C=C(c1nc2ccccc2s1)c1nc2ccccc2s1 12620416 IMRMDFLQZJUDEH-UHFFFAOYSA-N 485.037 7.642 0 40 JKAB Cc1cccnc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 12631616 VPWLQTHJUREWQC-UHFFFAOYSA-N 492.000 5.691 0 40 JKAB Cc1ccccc1/C=C/c1nc(SCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)n[nH]1 12845831 CWMKIJIOQFTPOR-NIQRWSHPSA-N 497.624 5.505 0 40 JKAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc(-c2ccccc2Cl)o1 12972135 NIAKYWOQHNATAP-UHFFFAOYSA-N 452.816 5.209 0 40 JKAB O=c1c2ccccc2nc(SCCCn2c(=O)[nH]c3ccccc32)n1-c1ccc(F)c(Cl)c1 13098878 OOKXCMWEGNKCCK-UHFFFAOYSA-N 480.952 5.004 0 40 JKAB CCC(=O)N1N=C(c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)C[C@@H]1c1cccs1 13128629 BXSXFQHQWOHNNL-HSZRJFAPSA-N 456.571 5.697 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1ccc(Cl)cc1 13145285 RQRZHKUHUPPODS-UHFFFAOYSA-N 492.004 5.014 0 40 JKAB CC(C)(C)c1nnc2n1N[C@@H](c1ccc(F)cc1)[C@H](C(=O)c1ccc(C3CCCCC3)cc1)S2 13150369 JOIZAFONRNOYAP-LADGPHEKSA-N 478.637 6.404 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2cc(C)ccc2C)c1C 13388592 RUMIMVCKZAOAPH-UHFFFAOYSA-N 470.978 5.547 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c(C)c1 13498136 FPDUZUQIEPZQAF-SANMLTNESA-N 464.606 5.880 0 40 JKAB Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)[C@@H](c2nnnn2C2CCCCC2)C(C)C)cc1 13498565 MNNVAQMOMFFQPG-MUUNZHRXSA-N 498.675 6.036 0 40 JKAB Cc1sc2nc(C3CCCCC3)nc(SCC(=O)c3ccc4c(c3)OCCO4)c2c1C 13499950 JNXGKUIWOCVGID-UHFFFAOYSA-N 454.617 6.102 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2csc3c2CC[C@@H](C)C3)cc1 13523798 ARCHRWMDDXCGHR-IQGLISFBSA-N 488.609 5.416 0 40 JKAB COc1ccc([C@@H](NC(=O)CCCCCCCCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 13532830 LRLOTDAUABVQHI-LJAQVGFWSA-N 498.623 5.928 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccc(C)c(C)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609947 WRBBIIQTGXYRAB-UHFFFAOYSA-N 478.639 6.294 0 40 JKAB COc1cc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2cc(C)ccc2C)cc(OC)c1OC 13689554 FWVWWOXVWHHCHQ-UHFFFAOYSA-N 486.568 5.326 0 40 JKAB COCCN(Cc1cc(=O)[nH]c2ccccc12)C(=S)Nc1cc(C(F)(F)F)ccc1Cl 13722006 YUGKICQAOABBHX-UHFFFAOYSA-N 469.916 5.046 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OCc1ccccc1 13924311 BGORVGYOCNBJTB-STZFKDTASA-N 478.342 5.771 0 40 JKAB Cc1ccc(-c2c([C@@H]3c4ccccc4C(=O)N3CC(=O)Nc3cccnc3)c3ccccc3n2C)cc1 13944018 SQBGWNYFIPVISG-PMERELPUSA-N 486.575 5.733 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1 14135352 FJQDXLKQCQVHFZ-UHFFFAOYSA-N 499.032 6.094 0 40 JKAB CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 14155127 OBKRUYORGLBDCR-UHFFFAOYSA-N 461.008 5.732 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 14155770 JGSTXRDAMSUJQR-UHFFFAOYSA-N 460.958 5.184 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c1 14271241 LWEUJNYGMUBZPL-UHFFFAOYSA-N 461.587 5.029 0 40 JKAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCC[C@H]1c1nc2ccccc2s1 15534939 QFQDYXWBJKFOMI-QFIPXVFZSA-N 454.555 5.500 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1ccc(F)cc1 15947620 DMSSDKRHDFHYSA-QKFKETGDSA-N 480.561 6.059 0 40 JKAB COc1cccc(NC(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)Nc3cccc(OC)c3)c2)c1 16323399 YUCSHWHUBXCTDU-UHFFFAOYSA-N 490.604 5.817 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Cl)c4Cl)c3)nc2c1 16611232 RQKJEVBWRKQWHA-CQSZACIVSA-N 498.435 7.442 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)cc1 16750341 RJIZUROYPDHWRE-AREMUKBSSA-N 477.601 6.112 0 40 JKAB CC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C)c(C)c(NS(=O)(=O)c3ccc(F)cc3)cc12 16807648 WTVPQQUKKVOTQG-UHFFFAOYSA-N 464.562 6.007 0 40 JKAB COc1cc(/C=C\c2ccc(/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC 17193283 GYBCOHLPFDSXRN-HEEUSZRZSA-N 462.542 6.079 0 40 JKAB CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 18045259 MHVHYYNMBVRZLE-PFBJBMPXSA-N 486.568 5.234 0 40 JKAB O=C(NCCCCCCNC(=O)Nc1ccc(C(F)(F)F)cc1)Nc1ccc(C(F)(F)F)cc1 19015553 BZNNBFUCIRKPJK-UHFFFAOYSA-N 490.448 6.228 0 40 JKAB FC(F)(F)c1ccccc1CN1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)oc2=S)CC1 19815840 XONFESLXVYCECB-UHFFFAOYSA-N 492.611 5.467 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)c(C)c1 20004598 KJNDQJCQYHODDN-QFIPXVFZSA-N 490.547 5.159 0 40 JKAB CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)c1ccccc1 20039037 PJWUEPRBNBAJEC-QHCPKHFHSA-N 497.488 5.439 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 20140010 DMSRPNINXBBLAT-UHFFFAOYSA-N 462.716 6.911 0 40 JKAB O=c1c2ccccc2n2c(=S)sc(-c3ccc(F)cc3)c2n1Cc1cccc(C(F)(F)F)c1 20378442 SXQUNFXMHIXFDM-UHFFFAOYSA-N 486.515 6.918 0 40 JKAB CCc1ccccc1NC(=O)c1cc2cc(N(C)S(=O)(=O)c3cc(C)ccc3OC)ccc2s1 20448275 COTFSZYHRAPCQE-UHFFFAOYSA-N 494.638 5.858 0 40 JKAB O=C(CN1CCN(Cc2ccc(Cl)cc2Cl)CC1)Nc1nc(-c2ccc(Cl)cc2)cs1 20479094 RKZWFMISUFZCLW-UHFFFAOYSA-N 495.863 5.527 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 20483866 LQXIMSCVFWPILJ-UHFFFAOYSA-N 468.644 5.558 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 20489404 IFHLKYDVYNZWAW-AREMUKBSSA-N 480.630 5.103 0 40 JKAB CCOc1ccc([C@@H](CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1OC 20899485 PAZBSRFVUKUHBZ-QGZVFWFLSA-N 483.362 5.493 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2cccnc2)[C@@H]3c2ccc(OCC)cc2)cc1 21487056 IYIGHXPUIHZNBE-CCSACOIRSA-N 481.596 6.316 0 40 JKAB CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(C(c2ccccc2)c2ccccc2)C1 21539713 XJZSSVBJMBREMQ-UHFFFAOYSA-N 477.560 7.013 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccccc1I 21580276 WXSHLJZHIDGYTI-UHFFFAOYSA-N 469.282 5.095 0 40 JKAB CCOc1cc(CNC(C)(C)CC(C)(C)C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22076283 JPUZHGWVBYRHPA-UHFFFAOYSA-N 472.884 7.929 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 22109743 ZRZYMBQZJWXDLL-UHFFFAOYSA-N 497.846 5.640 0 40 JKAB CCc1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1 22277249 JBUOKQAOINNOFK-UHFFFAOYSA-N 472.994 5.053 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 22429886 SKGVSPZMWSVMIL-OAQYLSRUSA-N 477.413 5.456 0 40 JKAB Cc1nn(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)c(C)c1Cl 22714064 BZQIGZFZCGNSHA-UHFFFAOYSA-N 477.740 6.230 0 40 JKAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1cccc(Nc2ncccn2)c1 24912308 VUOIWRNUJJMXIV-UHFFFAOYSA-N 458.349 5.018 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccccc2Cl)CCCC3)cc1C 27299816 ZAAHTIMBOPEYET-UHFFFAOYSA-N 494.038 7.934 0 40 JKAB Cc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 27570206 FGBAXFQUTNCAQN-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB Cc1ccc(Sc2nc3ccc(C)cc3cc2/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1 27572901 HJKWBGSWYXDMCE-PCLIKHOPSA-N 450.563 6.656 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2C)c1 27752890 BKOXNYUCWOPRQC-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3cc(C)ccc3C)CC2=O)c1 27792665 LXFBEVBPMIUSSQ-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB Cc1c(C(=O)NC[C@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)oc2ccccc12 27793961 PCXAVFHVKXLPFB-OAQYLSRUSA-N 473.370 6.547 0 40 JKAB Clc1ccccc1-c1ccc(CN2CCN(Cc3nnc(-c4ccccc4)o3)CC2)s1 27903703 PGSKFAPPKJFGDV-UHFFFAOYSA-N 450.995 5.436 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)sc2c1 32119063 KMHONQSSILCHJT-UHFFFAOYSA-N 470.019 6.679 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)Nc3cccc(Oc4ccccc4)c3)s2)c1C 34705957 LGAZUTAONHWHDT-UHFFFAOYSA-N 462.600 6.422 0 40 JKAB COc1ccc(NC2=NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)S2)c(OC)c1 35042773 PWOQESXZJADTIC-YDZHTSKRSA-N 480.973 6.019 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1)c1cccc(Cl)c1 35269532 SZSQWISLASTANF-UHFFFAOYSA-N 485.754 7.411 0 40 JKAB Cc1ccc(OCCCn2cc(/C=C3\NC(=S)N(c4ccccc4)C3=O)c3ccccc32)cc1 39556650 GBAGHLMJPNRZRH-BWAHOGKJSA-N 467.594 5.681 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3nccs3)n2-c2cccc(Cl)c2)cc1 44087268 QYJKBNNBPGWPFW-UHFFFAOYSA-N 456.980 5.389 0 40 JKAB CN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)c1cccnc1OCC(F)(F)F 48364229 JJYVHKBETGVHJB-UHFFFAOYSA-N 464.463 5.037 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)c4cccc(OCc5ccccc5)c4)c3)nn12 57316937 UVFRFYQTOZVJLB-UHFFFAOYSA-N 455.543 5.247 0 40 JKAB CCc1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)cc1 57486266 YWQGIAJAGBZGLF-UHFFFAOYSA-N 455.583 5.340 0 40 JKAB CCOC(=O)/C=C/c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 62715657 MAERFZFEQOSFMP-FNORWQNLSA-N 460.151 5.920 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3cccc(Cl)c3C)nc3ccsc3c2=O)c1 67689948 KBPUZAKJYXDTQH-UHFFFAOYSA-N 486.018 5.208 0 40 JKAB CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Oc1cc(C)c2ccccc2n1)c1ccnc2ccc(OC)cc12 100251199 XNLQXNDAUCSSKU-YVFWCQEHSA-N 467.613 6.341 0 40 JKAB biogenic COc1ccc([C@H]2CC3=Nc4ccc(C)cc4N(C(C)=O)[C@H](c4ccc(F)cc4)C3=C(O)C2)cc1 100427154 DIXLXEQBUVYAEO-KCWXNJEJSA-N 470.544 6.713 0 40 JKAB COC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)[C@@H]1[C@@H]2CC[C@H](C2=C(C)C)[C@@H]1C(=O)O 102208834 PWOUHRSFYLGPIH-CISTUJAYSA-N 467.587 5.318 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)[C@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21 102916311 OYQRUSYPABDFAO-SIKLNZKXSA-N 486.282 5.051 0 40 JKAB COC(=O)c1ccc(CSC2=N/C(=C/c3cccs3)C(=O)N2c2ccc(OC)c(Cl)c2)cc1 104365583 FNKYZVXSSYNCPE-DEDYPNTBSA-N 499.013 5.874 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C1=O 106746085 RAXABOGBPHESQS-NKVSQWTQSA-N 486.952 5.470 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)c1 107883331 CUCIMMWDQQVUDH-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)c(Cl)c1 138593858 STHGLICGRSGIPL-UHFFFAOYSA-N 478.159 5.591 0 40 JKAB O=C(COC(=O)CCC(=O)Nc1cccc2ccccc12)Nc1ccc(Br)c(Cl)c1 138834763 ZGIUPCOALJNYRP-UHFFFAOYSA-N 489.753 5.156 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 216400998 HAKPVELHVKKFMR-UHFFFAOYSA-N 480.973 5.863 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(CN2CCc3ccccc32)cc1 216475145 AGCRMSUTKVALIV-UHFFFAOYSA-N 471.453 6.219 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(Cl)c1 222641786 HQXSEHUREAEYRK-HSZRJFAPSA-N 499.836 5.031 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(Br)cc4F)o3)N21 222714374 FGPNURGBBQYALD-SZFUDVHCSA-N 472.383 6.223 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 222755184 LXQLKFVJZJLZRI-HHHXNRCGSA-N 492.660 5.720 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 222787243 PIMMXFVKGZCHNL-XMMPIXPASA-N 499.438 5.375 0 40 JKAB C[C@@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222925117 GQZYKTXJZDSBBY-NHCUHLMSSA-N 492.641 5.390 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc2Cl)cc1 222934419 ZMHXCJXVNYUBJB-GOSISDBHSA-N 483.033 5.819 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)Nc1ccc(OCc2ccccc2)cc1 223115297 LHEIAFUCHQBKOZ-ITYLOYPMSA-N 452.510 5.577 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1C 223259334 VURQELXUTOXWLX-HHHXNRCGSA-N 472.629 5.075 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 223331404 KMHMNPZQCIHFIH-HNNXBMFYSA-N 487.880 6.073 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 223372953 ACRKXGUFHILXKU-MRXNPFEDSA-N 485.452 5.699 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1 223785289 IKEUCQFHOGVMRD-MOPGFXCFSA-N 460.422 5.481 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 224210859 XKGBNAKVQRSYEE-DNQXCXABSA-N 478.543 6.377 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1ccccc1C(C)C 224234044 YHGNKGLQWQCDPH-UHFFFAOYSA-N 474.601 5.369 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 224332530 IISMQWFUKASEHQ-SANMLTNESA-N 478.633 5.474 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 224413249 BVFUATXPALJYFC-GOTSBHOMSA-N 484.383 6.965 0 40 JKAB COc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1OC 224416036 GLHSYXTVFZASME-QGZVFWFLSA-N 495.447 5.133 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 224525939 MHCCRMQHWJGPBQ-QHCPKHFHSA-N 477.432 5.547 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224803745 JJZLUYOMRMTBDR-VWLOTQADSA-N 491.503 6.629 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)c2cccc(C)c2C)cc1 224949854 AJERUUFUQPTCKL-UHFFFAOYSA-N 491.657 5.436 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1Cl 224955693 GFMLCJHQVCTIJK-PKTZIBPZSA-N 455.027 5.920 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccn3C(C)C)cc2Cl)CC1 224993084 FNAWQSSJDMNYOO-FTJBHMTQSA-N 494.108 6.531 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225005472 DDGJTPFGZNMLOE-DEOSSOPVSA-N 473.082 5.830 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)ccc21 225131438 QTULALJPGCTQPY-UHFFFAOYSA-N 469.031 6.842 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 225172737 NROLMNDBJVFWRB-HOTGVXAUSA-N 453.435 5.418 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1C 225172827 XUNRTSAAIUASPC-UIOOFZCWSA-N 473.646 5.832 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 225186533 HMHGWXREERLMHE-XMMPIXPASA-N 457.014 5.284 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 225186843 JKQYWUYBVISKFQ-HSZRJFAPSA-N 460.977 5.114 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225355452 HFSOMYSYDZBJLD-NRFANRHFSA-N 485.839 5.668 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 225510545 UTXIACWABVMSAK-MUUNZHRXSA-N 474.620 5.541 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 225587864 LDGVLSCZBHIIAK-HTAPYJJXSA-N 481.489 5.949 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225619092 GWKVXVSIIUVKBU-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)c1 225656905 VVEDDLHPBSGHQV-IZZNHLLZSA-N 473.646 5.308 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)cc1OCC 225736774 FDJHGCSWJGWPKU-IBZADVPGSA-N 462.546 5.034 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 225961598 ADIABCCPJYSQQF-NJDAHSKKSA-N 466.699 5.387 0 40 JKAB S=C(NCCCc1ccccc1)Nc1nc(Oc2ccccc2)cc(Oc2ccccc2)n1 225966127 KAXNGHHCZQJTMK-UHFFFAOYSA-N 456.571 5.980 0 40 JKAB Cc1cc(N)cc(Br)c1NC(=O)/C=C/c1ccc(-c2ccc(F)cc2Br)o1 227146063 LIZNDXRJUXQRPG-QPJJXVBHSA-N 494.158 6.153 0 40 JKAB O=C(O)c1cc(Cl)cc2c1N[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]21 247420734 RDFIXTNXKOUBJW-XYVYYCNDSA-N 489.843 7.372 0 40 JKAB O=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2cccc(Br)c2)n1C1CC1 252535710 GQXHVTSBYKBHFQ-UHFFFAOYSA-N 452.377 5.781 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)N(CC(=O)O)Cc4ccc(F)cc4)ccc3O2)cc1 257261792 LIVVLFYZMJJJIH-PMERELPUSA-N 489.587 5.541 0 40 JKAB O=C(CN1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)N1c2ccccc2Sc2ccccc21 257277824 NZONICNMBORMQO-XCZPVHLTSA-N 472.610 5.266 0 40 JKAB O=C(C[C@H]1CN(C(=O)c2ccc3ccccc3n2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1 257283529 OYSWUGUTVVWNDW-LVXARBLLSA-N 492.019 5.201 0 40 JKAB CN1C(=O)CCC[C@]12CN(C(=O)c1ccccc1Nc1ccccc1)C[C@H]2c1ccc(F)cc1 257283888 PAIFEPPOUOWXEQ-RBJSKKJNSA-N 457.549 5.190 0 40 JKAB C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)c1ccc(Cc2ccccc2)nc1 257285148 PFWGDSFCXBIKMX-PHFAJRBNSA-N 465.641 5.419 0 40 JKAB CC(C)CC(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1 257335080 YIPSSVPCZWVCEA-HHHXNRCGSA-N 471.041 5.422 0 40 JKAB CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3 257490152 NBSBUIQBEPROBM-BHYXGAGOSA-N 456.711 7.544 0 40 JKAB endogenous,in-man COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cc(C)cc1C)c1ccc(Cl)cc1 408527805 BVDICWCVGUKZFJ-UHFFFAOYSA-N 487.021 5.416 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl 408592718 OEUBOTBRLONWEI-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 408622206 MUJCTRULLDOMHZ-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Cl)c(Cl)c2)cc1 408624512 QOPHXRQHNUIBQC-UHFFFAOYSA-N 495.384 5.210 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c(OC(C)C)ccc3ccccc23)C(=O)O)o1 408633334 MNTIPNGFKRZULO-XKZIYDEJSA-N 496.972 6.557 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 408679154 VEIHMUFTCPURNT-UHFFFAOYSA-N 452.432 5.845 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408683196 KRXWWZWCXSNXBF-ZWKOTPCHSA-N 477.775 5.546 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cccc(NC(=O)c4ccccc4)c3)c3cc(C)ccc3n2)cc1 408686387 SIOLABPGCDNBAJ-UHFFFAOYSA-N 471.560 7.023 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(F)cc2)cc1Cl 408695263 OXFXIXAZGNKRFO-UHFFFAOYSA-N 498.945 7.080 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2ccc(Br)cc2)c1 408696975 CYLPAAUSWKJINS-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccccc2)n(-c2cccc(C)c2C)n1 408697928 MWIXGUOHXUCBRC-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2cccc(C)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408698996 QSZZEZAHVYVTKZ-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S1 408800414 PBMAWVMRQHGKMG-UHFFFAOYSA-N 465.982 5.999 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2cccc(F)c2)C(=O)N1Cc1ccc(Cl)cc1 408883465 USEXZSBOMKNSSI-XKZIYDEJSA-N 453.922 6.295 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(Cl)cc2C)cc1 409028401 NIBHYCUMCWQHOP-UHFFFAOYSA-N 481.376 5.583 0 40 JKAB COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc(Cl)c1OCc1ccccc1F 409079666 LLSSZWODUBQAMB-BKUYFWCQSA-N 489.012 5.799 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(CC)cc2)cc1 409106059 KODUVLAOTZWCLJ-UHFFFAOYSA-N 459.575 5.021 0 40 JKAB Cc1ccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2Cl)cc1C 409119554 PPDARYZTFMWAEX-UHFFFAOYSA-N 455.212 8.108 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1CC1CCCCC1 409123222 AQWBBBRSSKVNKE-WYMPLXKRSA-N 499.463 7.613 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(C)cc4)C3=O)cn(Cc3ccc(Cl)cc3)c12 409131977 QCOVPOSJDRZJGX-MYYYXRDXSA-N 487.024 7.455 0 40 JKAB COCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)c(Br)c2)C1=O 409132331 ZXQSIWAWPVBDRK-XDHOZWIPSA-N 462.365 5.019 0 40 JKAB Cc1nc(S/C(=C/c2ccc(-c3cc(Br)ccc3Br)o2)C(=O)O)n[nH]1 409188025 FFDJRDZKAORSKA-VGOFMYFVSA-N 485.157 5.116 0 40 JKAB CC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409199146 BITDZFOIEOUDLA-SGEFVQMOSA-N 496.810 6.529 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O)Nc1ccccc1Cl 409233036 CYZGCBIKBKELKH-LPYMAVHISA-N 496.947 5.733 0 40 JKAB O=C1S/C(=C/c2cccn2-c2ccc(Br)cc2)C(=O)N1Cc1ccc(Cl)cc1 409244969 LLMVZTYEMBZDJA-XDHOZWIPSA-N 473.779 6.130 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2C)n1C 409359486 ORVBETVXASRQKP-UHFFFAOYSA-N 466.994 5.548 0 40 JKAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)CCc3ccccc3)C[C@H]2Oc2ccccc2C1=O 643582034 IZHYMABSWBCWJJ-VSGBNLITSA-N 492.660 5.111 0 40 JKAB COc1ccc(NC(=O)c2cn(C(C)(C)C)nc2C)cc1NC(=O)c1ccc(Cl)cc1F 1615613310 SNWQXAKIWALDPC-UHFFFAOYSA-N 458.921 5.252 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccccc2)cc1 650908 WKEWRQZGYZFCKH-UHFFFAOYSA-N 475.593 5.371 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc12 702490 OVIRLRCQAUWDLB-UHFFFAOYSA-N 476.481 5.522 0 40 JKAB biogenic COc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1C 907178 WGRVSTVPVBTVNE-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N(C)Cc3ccccc3)n2)cc1 920481 HUISLSWPGWREHG-UHFFFAOYSA-N 461.509 5.312 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3nc4cc5c(cc4cc3C)OCO5)sc2c1 930030 CCTQJFVWQYJTSI-UHFFFAOYSA-N 453.545 5.011 0 40 JKAB COC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)c1 1331827 VCXLFWFRTHANNW-MHZLTWQESA-N 498.604 5.168 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccc(Cl)cc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 1353216 BUMNSKHCIXTYOP-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB COc1ccc(NC(=O)N(CCc2ccccc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 1371049 BHJAFHBGOAKJJE-UHFFFAOYSA-N 455.558 5.430 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(OCc2ccccc2C)cc1 1418610 DKBDFROCTSPIER-SANMLTNESA-N 466.541 5.155 0 40 JKAB O=C(Nc1nc([C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cs1)c1ccc(Cl)cc1 1467800 YAYUSBVRKMSSOO-GOSISDBHSA-N 482.414 5.228 0 40 JKAB COc1ccc(-c2cc(C(=O)Oc3cccc(-c4cnc5ccccc5n4)c3)c3ccccc3n2)cc1 1795035 FBDNJNWVDDJUJB-UHFFFAOYSA-N 483.527 6.740 0 40 JKAB O=c1oc2ccc(Br)cc2cc1-c1nnc(Nc2cccc3ccccc23)s1 2063627 DAQHNBSUHLVQFR-UHFFFAOYSA-N 450.317 5.971 0 40 JKAB CCCCCC(=O)Oc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 2068202 HHCDEAUJEZJSKH-XQOSCOKLSA-N 465.549 5.569 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N(c3ccccc3)c3ccc4ccccc4c3)o2)cc1 2073172 BNLCSERUPIYKAY-UHFFFAOYSA-N 493.632 7.644 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCc1ccc(C)cc1 2084835 HZDNLZZUEOUQRE-UQQQWYQISA-N 469.581 6.615 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](CCC)NC(=O)OCc3ccccc3)ccc12 2094034 XQBAXLFHLITCDN-OAQYLSRUSA-N 451.519 5.054 0 40 JKAB biogenic CCCC(=O)N1c2ccc([C@]3(C)CC(C)(C)N(C(=O)CCC)c4ccccc43)cc2C(C)=CC1(C)C 2099933 RGBWLMXNRQPWBJ-YTTGMZPUSA-N 486.700 7.637 0 40 JKAB biogenic Cc1ccc(CNC(=O)c2c(N)n(-c3ccc(Cl)c(Cl)c3)c3nc4ccccc4nc23)cc1 2252661 ZWDRWJOCXBWIKN-UHFFFAOYSA-N 476.367 5.701 0 40 JKAB O=C(Oc1ccc2c(=O)c(-c3nc4ccccc4s3)coc2c1)N(c1ccccc1)c1ccccc1 2403166 GAVXAKMTCZPCRN-UHFFFAOYSA-N 490.540 7.407 0 40 JKAB biogenic CCCCc1ccc(-n2c(N)c(C(=O)N[C@@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 2414626 LXLWCQUBBGWYSN-NRFANRHFSA-N 491.639 6.250 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(SC)cc2)cc1OC 2420769 BQEZRHJGPKGCED-RUZDIDTESA-N 487.577 5.320 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccncc2)cc1 2446483 YKJBHVASPNURDA-UHFFFAOYSA-N 465.966 5.112 0 40 JKAB CCCC(CCC)C(=O)O[C@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2N=C1O 2590495 DPRVOWRREADFTQ-JOCHJYFZSA-N 491.813 6.627 0 40 JKAB O=C(O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1nn(-c2ccccc2)c(=O)c2ccccc12 2628184 RXOVPKOZODFHFP-GDLZYMKVSA-N 499.526 5.648 0 40 JKAB COc1ccc(OC)c(-c2cc(C(=O)Nc3sc(C)cc3C(=O)OC(C)C)c3ccccc3n2)c1 2769899 DFZOGTMSWBIXTN-UHFFFAOYSA-N 490.581 6.106 0 40 JKAB CC[C@@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)Nc1ccccc1F 2969434 MOZFOHKOIQELCX-OAQYLSRUSA-N 457.534 5.593 0 40 JKAB Cc1ccc(C(=O)C[C@@H](Nc2ccc(I)cc2)c2ccc(C(C)C)cc2)cc1 3102874 QLDHJYUJNSZKBY-XMMPIXPASA-N 483.393 7.149 0 40 JKAB O=C1CCCC[C@@H]1Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1 3301584 VKSXFIXUNOUOGN-SFHVURJKSA-N 470.784 6.637 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(C)n1C[C@H]1CCCO1 3326248 CYRIKPLXLUDUJF-HSZRJFAPSA-N 484.625 5.778 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N(C(C)C)C(C)C)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1 3352807 YETGJSXLCHJDQN-GOSISDBHSA-N 497.730 5.926 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)COC(=O)CCOc3ccccc3)n(-c3ccccc3)n2)cc1C 3370473 BTCVRHTYFXRMRU-UHFFFAOYSA-N 483.568 5.415 0 40 JKAB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1OC(F)F 3426745 VLRGOGHYZHWXEY-XVNBXDOJSA-N 479.785 5.164 0 40 JKAB O=C1c2ccccc2N[C@@H](c2ccc(OCc3ccccc3)cc2)N1c1ccc(Cl)c(Cl)c1 3664112 HUAABMFWCYBUCP-AREMUKBSSA-N 475.375 7.344 0 40 JKAB O=C(Nc1cccc(F)c1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc4ccccc4c3)c(=O)n1C2 4237097 KSLHYEJZQULENR-PGRDOPGGSA-N 453.517 5.459 0 40 JKAB biogenic,in-vitro O[C@H]1[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](Cc2ccccc2)[C@@H](Cc2ccccc2)[C@H]1O 4565608 GHVYWPLJWNNPKE-QRULATSKSA-N 476.660 6.157 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C2CCCCC2)cc1 6089941 AXJIZZLUYYEXFE-UHFFFAOYSA-N 463.647 6.075 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 6135493 LINQHQWMXORWHB-UHFFFAOYSA-N 473.617 6.246 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCCC2(CCCCC2)C1 6149447 MIUSXAAFCRWCNP-QHCPKHFHSA-N 462.642 5.104 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@@H](C(C)(C)CC)C4)cc1 6250979 NZQYDLFAJBDFEE-LJQANCHMSA-N 491.653 7.327 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3ccn(Cc4ccccc4F)n3)c3cc(Cl)ccc3n2)s1 6284320 APWJHPMHIYZILV-UHFFFAOYSA-N 490.991 6.815 0 40 JKAB O=C(CSc1nnc(CNc2ccccc2Cl)n1-c1ccccc1)c1ccc(Cl)cc1 6474855 MESLWTSKOZWZBL-UHFFFAOYSA-N 469.397 6.161 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c(CC)cccc23)cc1 6860512 OJXHMVFJSYDLNR-UHFFFAOYSA-N 471.582 5.767 0 40 JKAB Fc1ccc(/N=c2\scc(-c3ccc(C4CCCCC4)cc3)n2CCc2ccccc2)cc1 8443425 JCWKDFABIMIVQF-YCNYHXFESA-N 456.630 7.879 0 40 JKAB CCOc1cc(CN(CC)CC(=O)Nc2c(F)cccc2F)ccc1OCc1cccs1 8707662 WMSJEFHVXRENTI-UHFFFAOYSA-N 460.546 5.465 0 40 JKAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 8753365 GKXSFIKDLGHOSO-UHFFFAOYSA-N 464.978 5.582 0 40 JKAB CCC(C)(C)[C@@H]1CCC(=O)[C@@H]([C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)C1 8783330 XGWVEQNZINRIAR-YDIMZXDKSA-N 455.598 5.996 0 40 JKAB O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(OCc2ccccc2)cc1 8832927 RLHLJAWKABKIMV-UHFFFAOYSA-N 495.629 6.669 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1 8835254 IVWVTEIXJGXCTL-MDWZMJQESA-N 480.014 6.152 0 40 JKAB CCCCc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2)cc1 8850101 ZSGOCBJSEDODRI-UHFFFAOYSA-N 496.658 5.356 0 40 JKAB CC1=NN(c2ccccc2)[C@@]2(SC(C(=O)c3ccccc3)=NN2c2ccccc2)c2ccccc21 8854680 NUNGALMOEFLXOL-LJAQVGFWSA-N 474.589 6.491 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)c3nnc(-c4cccs4)o3)n2C2CCCCC2)cc1OC 8936436 YVLLAHZEASPLKW-OAHLLOKOSA-N 497.646 6.432 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(Cl)cc3)n2)cc1Br 9013061 YHNCEAFJBBUTEZ-UHFFFAOYSA-N 482.812 5.361 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 9119226 SCFBYCOWBFNZNZ-UHFFFAOYSA-N 470.610 5.182 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)n2Cc2ccco2)c1 9126244 ZLGHRAIAVPMQDC-JOCHJYFZSA-N 490.629 5.467 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)c1c(ncn3nc(-c4ccc(F)cc4)nc13)O2 9235259 ITFNUBZBGDLXPL-OAQYLSRUSA-N 464.460 5.303 0 40 JKAB COc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1cccc(Cl)c1 9250152 RDNLEKHKOYEIMI-UHFFFAOYSA-N 455.967 5.344 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(OC)c2)cc1 9303733 ZXTABNPTQOUGEP-LADGPHEKSA-N 465.347 5.709 0 40 JKAB CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccc(Cl)c2)N2NC=NC2=N3)cc1 9345147 RFQWMOLZZXBTES-BJKOFHAPSA-N 458.974 5.866 0 40 JKAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1sc2ccccc2c1Cl 9426121 WGIRXLONVBOKBZ-UHFFFAOYSA-N 455.952 5.290 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1cccc(C(C)=O)c1 9442974 SGNUVXXSFIWQBP-IBGZPJMESA-N 498.624 5.898 0 40 JKAB CC(C)c1ccc(CN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 9457166 JICSPHBNAMQPGQ-ZFBAEGHFSA-N 453.648 5.337 0 40 JKAB c1ccc(-c2nnc(CSc3nnc(Cc4cccc5ccccc45)n3C3CCCCC3)o2)cc1 9509589 KLLHMQMPNIUOBI-UHFFFAOYSA-N 481.625 6.870 0 40 JKAB CCCCc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 9601485 PZYNMVDFAPYOGS-UHFFFAOYSA-N 458.671 6.374 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1 9632199 QBFLVRYRICKVCF-UHFFFAOYSA-N 498.910 5.312 0 40 JKAB CCN(C(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1)c1cccc2ccccc12 9878299 OENNQKGQKCSVGJ-UHFFFAOYSA-N 485.657 5.552 0 40 JKAB Cc1ccc(NC(=O)CNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Cl 9892736 UFNDDJARLCMHRN-UHFFFAOYSA-N 459.941 5.371 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2C[C@@H]2CCCO2)c1 10058890 RDNJDUIDBOARGL-HMILPKGGSA-N 468.553 5.576 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc2C)c(C)c1 10112015 DOOHZSCYCGLHEK-NRFANRHFSA-N 478.658 6.201 0 40 JKAB Cc1cc(C)nc(O[C@H](C(=O)O)C(OCc2ccccc2)(c2ccc(F)cc2)c2ccc(F)cc2)n1 12285249 NCACSLQRMYZYDP-RUZDIDTESA-N 490.506 5.364 0 40 JKAB COc1ccc(OC)c2c1[C@@H](c1cccc(NC(=O)CCC3CCCCC3)c1)O[C@H]1CCCC[C@H]21 12420187 LLFCQXHGDPMUTB-FOUYOVOOSA-N 477.645 7.149 0 40 JKAB Cc1ccc([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1 12447702 RSUJTCOOUOELBJ-DEOSSOPVSA-N 458.359 6.206 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2ccco2)cc1OC 12478907 HPQYCNSXHYXOFM-SANMLTNESA-N 494.563 5.269 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(Cl)c3Cl)nc3ccccc32)cc1 12538908 RFTODWAGUIEREQ-OAHLLOKOSA-N 486.424 6.850 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2)s1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 12546704 CKPNOIAMAHEEOM-IBGZPJMESA-N 496.017 5.998 0 40 JKAB COc1cc(C(=O)Nc2cc(Cl)ccc2N2CCCCCC2)cc(Cl)c1OCC(C)C 12546804 ARFBLZROZHBNRG-UHFFFAOYSA-N 465.421 6.670 0 40 JKAB Clc1ccc2nc(Sc3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)[nH]c2c1 12549897 CDCCDHUTPKZIJS-UHFFFAOYSA-N 494.045 5.871 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccc(Br)s1 12565197 VSQWUWJQSXZJOL-UHFFFAOYSA-N 471.401 5.244 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(Oc2ccc(Cl)cc2)c1 12615356 HKYVWHUZHIOKRP-QHCPKHFHSA-N 463.921 5.408 0 40 JKAB COc1cccc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2-c2ccccc2)c1 12625177 VWMUECZVJMEFND-UHFFFAOYSA-N 499.617 5.854 0 40 JKAB CCCn1c(S[C@H](C)C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)nc2ccccc21 12641654 OTJOQPLVPBWBOA-MRXNPFEDSA-N 462.571 5.265 0 40 JKAB Cc1ccc(NC(=O)C(=O)N(c2cnc3ccccc3c2)[C@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 12641796 CFJJYJDDWQBTSW-SANMLTNESA-N 494.595 5.171 0 40 JKAB Cc1occc1-c1nnc(SCc2csc(COc3ccc(F)cc3)n2)n1Cc1ccccc1 12732838 OREXZQKWDGFXNY-UHFFFAOYSA-N 492.601 6.362 0 40 JKAB Cc1sc2ncn(C[C@@H](O)COc3c(Cl)cccc3Cl)c(=O)c2c1-c1ccccc1 12818319 MKCLXQYZDYCQKS-OAHLLOKOSA-N 461.370 5.180 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 12852083 DUHMXINXEMRCHR-QFIPXVFZSA-N 484.065 6.078 0 40 JKAB Cc1ccc(C)c(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@@]4(C)C3=O)cc2)c1 12866639 JLUCCEHHQWMKSW-LJAQVGFWSA-N 478.552 5.277 0 40 JKAB biogenic COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1 12992020 GSUOIKDZHJKELF-LBPRGKRZSA-N 451.379 5.191 0 40 JKAB COc1ccccc1-n1c(-c2cccs2)nn(CN(C)Cc2ccc(C(C)C)cc2)c1=S 13071691 FEMCHLUOXXFIFH-UHFFFAOYSA-N 464.660 6.353 0 40 JKAB CC(C)[C@H](NC(=O)c1cc(Br)c(Br)s1)c1ccc2c(c1)OCCCO2 13096873 GPAFUOMQBZZDHT-INIZCTEOSA-N 489.229 5.562 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCCC3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 13499056 CRRGOKLCDNXFMD-MUUNZHRXSA-N 498.675 5.712 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500645 KEQJADBXYMITHP-VWLOTQADSA-N 462.642 5.470 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500712 AMSQNYZFJZWBKI-HSZRJFAPSA-N 476.600 5.261 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1cccc(O)c1 13569221 BKRXYEQTKHVDDH-HSZRJFAPSA-N 457.917 5.252 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)c(Br)c1 13683954 WJYYHVRYAUBCOB-UHFFFAOYSA-N 487.438 5.827 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1 13717239 FNZFRWQNPRJZLZ-UHFFFAOYSA-N 453.589 5.552 0 40 JKAB COc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc(OC)c1OC 13769074 WBAGRGLGSXXMLI-CJFMBICVSA-N 450.922 5.608 0 40 JKAB FC(F)(F)CN(Cc1ccccc1)Cn1nc(-c2cccs2)n(C[C@@H]2CCCO2)c1=S 14222561 KDZNFMQUAMGYOM-KRWDZBQOSA-N 468.570 5.344 0 40 JKAB O=C(NC(=S)Nc1c(O)ccc2ccccc12)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14269958 DINFFJMHEIUECF-UHFFFAOYSA-N 457.338 6.239 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1 14278280 LKOLMGAPQOBZIL-MDWZMJQESA-N 499.364 7.071 0 40 JKAB COc1ccc(C)cc1NC(=O)COc1cc2ccccc2cc1C(=O)Nc1ccccc1C 14736152 RTMHCICILJOVBA-UHFFFAOYSA-N 454.526 5.735 0 40 JKAB CC(C)(C)c1ccc(/C=C2\S[C@]3(NC2=O)Oc2ccccc2[C@@H]2CC(c4ccccc4)=NN23)cc1 14904570 MGXXTGCKEFSZMJ-YCQGLXKUSA-N 481.621 6.043 0 40 JKAB CCOC(=O)N1CCN(C(=O)c2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)CC1 15826471 LNUVONHLBWVSPJ-UHFFFAOYSA-N 478.599 5.001 0 40 JKAB COc1cc(CNCCc2ccccc2F)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16195646 FIFKJAIMRNLYMC-UHFFFAOYSA-N 468.783 6.706 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ccc(OCc2ccccc2)cc1 16480454 BYXQNVLNFUOMMF-UHFFFAOYSA-N 488.565 5.084 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccccc4)c3)nc2c1 16611016 NZKBYFKMUTVGNV-KRWDZBQOSA-N 459.571 5.900 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1OCC 16751036 QKEZGXPOPJZJJR-CLOONOSVSA-N 477.557 5.095 0 40 JKAB COc1ccc2nc(N3CN(Cc4ccco4)CN(c4nc5ccc(OC)cc5s4)C3)sc2c1 19899446 IGVIQJLXFCELLO-UHFFFAOYSA-N 493.614 5.218 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 20044115 SQYBXARLCATJOS-RUZDIDTESA-N 485.436 6.040 0 40 JKAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)c1C 20061168 OCECALYLSPJKAR-UHFFFAOYSA-N 498.648 5.728 0 40 JKAB COc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCN(c4ccccc4)CC3)c2c1 20382054 IXMCMVFZYLVDDK-UHFFFAOYSA-N 487.625 5.020 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 20487527 BGHSAOIDYDMFNM-JOCHJYFZSA-N 480.630 5.083 0 40 JKAB O=S(=O)(NCCSCc1c(Cl)cccc1Cl)c1ccc(Br)s1 20568078 FHGLOYHOFARULL-UHFFFAOYSA-N 461.255 5.029 0 40 JKAB CCOc1ccc(CCn2c(C)c(C)c3c2ncn2nc(-c4ccc(F)cc4)nc32)cc1OCC 21801817 XNOJFKKKTYUQIS-UHFFFAOYSA-N 473.552 5.542 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)c3ccc(Cl)cc3Cl)o2)c1 22079569 YZTFETWUOSJNAL-UHFFFAOYSA-N 451.375 6.362 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c(C)c1 22232335 VWKJCIQHCFNRHR-UHFFFAOYSA-N 487.021 5.249 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 22533301 DZOARPFXNKTBAF-UHFFFAOYSA-N 457.555 5.043 0 40 JKAB COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1 22535903 MZEVOSWOKPPSRR-UHFFFAOYSA-N 453.976 5.752 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 22745846 BGPBKYDHEJXJJO-UHFFFAOYSA-N 487.737 6.180 0 40 JKAB C[C@H]1CN(CCCCOC(=O)Nc2ccc(Cl)cc2)CCN1C(c1ccccc1)c1ccccc1 23477109 QNNZRKNZDUMJLT-QHCPKHFHSA-N 492.063 6.464 0 40 JKAB CCn1c(=S)[nH]c2cc(C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ccc21 23967980 LKGMZKPKVMEYBJ-UHFFFAOYSA-N 492.595 5.544 0 40 JKAB C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)n1nc(-c2cccs2)c2ccccc2c1=O 25056248 NHJQFQDZEPRXDS-IBGZPJMESA-N 457.599 5.167 0 40 JKAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 27020321 LQMSJMKHDDZWGX-HXUWFJFHSA-N 472.303 5.129 0 40 JKAB COc1ccc(CCN2C(=O)CS[C@H]2c2cn(-c3ccccc3)nc2-c2ccccc2)cc1OC 27061467 UGJRXZIXJKWHQP-NDEPHWFRSA-N 485.609 5.373 0 40 JKAB CCOc1cc(N(CC)CC)ccc1[C@]1(c2c(C)n(CC)c3ccccc23)OC(=O)c2cccnc21 31362430 RCVMSMLWRJESQC-SSEXGKCCSA-N 483.612 6.072 0 40 JKAB COc1ccc([C@H](c2c[nH]c3ccccc23)N(C)C(=O)COc2ccc(C(C)(C)C)cc2)cc1 32622436 GUACNZWOMPCEJX-MUUNZHRXSA-N 456.586 6.101 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2nc(SCc3ccc(Cl)cc3)nc2N1 33085588 ZIRQVJOQMYEADE-QHCPKHFHSA-N 488.016 6.151 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc3o2)c(Cl)c1 33386425 BAHGSOQUMPFQEM-UHFFFAOYSA-N 487.795 8.230 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 33621367 ONIJQSHJWDRPDI-UHFFFAOYSA-N 456.885 5.311 0 40 JKAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1 33636290 WPIOINFUZYDUID-UHFFFAOYSA-N 493.972 5.055 0 40 JKAB Cc1cccc(C(=O)Oc2ccc(Cl)cc2/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1 33649865 JGYLPPCBBMNVFK-FDAWAROLSA-N 493.950 6.127 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4cccc(C)c4)cc3)C2=O)o1 33668080 UYCMWXZOVIIWNU-LPYMAVHISA-N 463.511 5.190 0 40 JKAB CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 33683179 SDBUQLGECIYUDT-GOSISDBHSA-N 482.577 5.063 0 40 JKAB CCCCc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)SC2=S)cc1 35039672 KDYWXTOPKKJQJK-JCMHNJIXSA-N 454.016 7.348 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)c1 35671720 YIEQIJNYBZNJDT-UHFFFAOYSA-N 457.555 5.697 0 40 JKAB COc1ccc(-c2noc3nc(C)cc(C(=O)Nc4c(C)nn(Cc5cccc(F)c5)c4C)c23)cc1 36619089 LYTIKVVYFYCWDV-UHFFFAOYSA-N 485.519 5.460 0 40 JKAB c1ccc(Cn2c(CN3CCCC3)nnc2Sc2ncnc3scc(-c4ccccc4)c23)cc1 40023338 YBBQFDYVXNNCJL-UHFFFAOYSA-N 484.654 5.745 0 40 JKAB O=C(c1cc(-c2ccccc2)[nH]n1)N1CCC(c2nc3cc(C(F)(F)F)ccc3s2)CC1 40113271 YTDZTOPZRZRIJF-UHFFFAOYSA-N 456.493 5.725 0 40 JKAB COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1SCc1nc(C)c(C)o1 40157808 CUYPBAWFXLRBGY-UHFFFAOYSA-N 498.608 6.419 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)N3CCc4ccccc43)n2-c2cccc(C(F)(F)F)c2)cc1 44087779 CBJYXBRAHGXSEN-UHFFFAOYSA-N 493.554 6.548 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 44844782 RTZATHINDHTYFC-UHFFFAOYSA-N 495.025 6.544 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)NCc1ccc(-c2ccc(Br)cc2)o1 57317092 KCDVKAAUUOHDMM-UHFFFAOYSA-N 493.195 5.945 0 40 JKAB CC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C=CC(c3cc(C)ccc3C)=NN2c2ccccc2)S1 59121152 ICFRAAKKRMFBJS-HHHXNRCGSA-N 487.028 6.547 0 40 JKAB Cc1ccc(NC(=O)c2n[nH]nc2Nc2ccc(OCc3ccccc3)cc2)c(Br)c1 64871355 VCCHVAOIISZYMZ-UHFFFAOYSA-N 478.350 5.451 0 40 JKAB Cc1ccc(C)c(CSc2nc3ccsc3c(=O)n2-c2ccc(Br)cc2)c1 71327540 ADLPOHWFZGNCMJ-UHFFFAOYSA-N 457.418 6.119 0 40 JKAB O=C(NCCc1ccccc1)c1nc2n(c1Cl)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 85427957 IDQNNRYBPCFIIU-DZGCQCFKSA-N 454.905 5.231 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 100032899 ZHCTVPMDSYPJRO-DWVIRFORSA-N 470.183 6.316 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@]34CC[C@@](C)(c5nc6ccccc6nc53)C4(C)C)ccc21 100867648 HXJMLKZEVPOMSZ-CONSDPRKSA-N 474.608 6.725 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(C4CCCCC4)[C@@]2(C)Oc2ccc(Cl)cc23)c(C)c1 101353163 OEGXXOLJFWXUNZ-UMFSSWHCSA-N 484.065 5.884 0 40 JKAB O=C(Oc1ccc(Cc2ccccc2)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 102646887 FRDASDLNKPUBAA-CNXCYTMISA-N 451.522 5.032 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)c1nc2ccccc2c(=O)[nH]1 103139065 ZICSCPFZWIMMLX-CFBLSMTOSA-N 463.493 5.469 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5ccccc5c4)c3)nn12 107602566 DUVHJSJZXREGLQ-UHFFFAOYSA-N 472.599 5.004 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(Br)c1OC 209536481 AULJVIMHVGMPJI-UDWIEESQSA-N 484.371 5.856 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O)Nc1ccccc1 214657180 DNNISXLXWCHISI-YBFXNURJSA-N 473.337 5.928 0 40 JKAB O=C1S/C(=C/c2ccc(F)c(Br)c2)C(=O)N1Cc1c(Cl)cccc1Cl 214829909 SVSFCBGCGXPSAH-VIZOYTHASA-N 461.139 6.132 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222547774 GDAQRHYDSHGUME-MUUNZHRXSA-N 486.656 5.403 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 222741007 XQBAZRINAKVZEC-HSZRJFAPSA-N 479.448 5.828 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)c1 223108407 SHJJCZPRIVHNFA-QGZVFWFLSA-N 451.950 6.426 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1C 223361078 XTMBQQYUFSDWGS-VWLOTQADSA-N 479.020 5.112 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c1 223394698 MSBSPKSYOAJJCX-BJKOFHAPSA-N 478.543 6.064 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223418760 BAYRLYCPKJZYLO-WUFINQPMSA-N 482.653 5.730 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 223656570 DNPAHFVNCWBPRI-WXVAWEFUSA-N 492.660 5.863 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223914486 ZYUCODCGUFOHEW-IZZNHLLZSA-N 489.044 6.547 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cc(C)ccc3C)ccc2Cl)c(C)c1 224002150 GMZDAZDMTGZXDO-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224257702 NVXYUHYMHCXKTQ-MHZLTWQESA-N 456.630 5.401 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224509514 XXASGUFHHLKJMF-HSZRJFAPSA-N 463.449 5.993 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 224558425 FSOGGWGEOONITA-BJKOFHAPSA-N 483.622 5.668 0 40 JKAB CC(C)c1ccc(N(Cc2ccc(C(=O)NC[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)cc1 224666874 BEGIUCHDVOMMAV-OAQYLSRUSA-N 464.631 5.310 0 40 JKAB COc1ccc(C(=O)NC2CCCCCCC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224796902 KYIDTGNEMKPRBL-UHFFFAOYSA-N 479.042 5.012 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 224845712 VIIFEQJUZRCUKZ-OAQYLSRUSA-N 465.421 5.260 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)n1-c1cccnc1 224864905 FWSZFVHHXKACQD-PKTZIBPZSA-N 461.978 5.112 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2Cl)c1 224869409 IIDKPIZQTGZPGE-UHFFFAOYSA-N 484.883 5.600 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 224874702 STBKNYLJAGXRLV-MRXNPFEDSA-N 481.395 5.378 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2cccc(Cl)c2C)cc1 224903347 RLRRNPXKNPZTQP-UHFFFAOYSA-N 498.048 5.391 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)c1 224943770 NMQQQUFWZJNOOG-UHFFFAOYSA-N 479.330 6.041 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 224979337 OBQNWYYUKZFINQ-IBGZPJMESA-N 459.055 5.341 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 225186945 LSDMQEPPMZMEKM-RUZDIDTESA-N 499.095 6.273 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 225289272 QPPDOWKBFRGZDQ-MHZLTWQESA-N 493.047 5.584 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 225306431 YTHJZMGSTWNESF-JKSUJKDBSA-N 485.452 5.698 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225311500 MFHWHNASEISHCN-ZIAGYGMSSA-N 490.258 6.175 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 225424465 IQFTWAWALFRQNW-RBUKOAKNSA-N 491.495 5.057 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1 225432590 QZKIJAFRKWIDJY-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225438062 VSDWRXJYBGPGRL-HSZRJFAPSA-N 471.439 5.248 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225595696 WBQHFAHOOLRHOX-SFHVURJKSA-N 481.489 5.785 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 225674827 CJDJDQNVGSFXSK-SFHVURJKSA-N 481.489 6.055 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1Cc1ccccc1 225744248 MXTSJDKDBAGROX-UHFFFAOYSA-N 465.383 5.219 0 40 JKAB Cc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225755581 NHDXSMSFDFXFMK-LJAQVGFWSA-N 486.656 5.566 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247752451 UIPPODLKCFDRJH-LWSSLDFYSA-N 489.358 5.392 0 40 JKAB CC(=O)O[C@H]1C[C@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)C1=NC[C@@H](C)CC1 253499269 DQCWPGBLFVRMDS-MXJDJYGWSA-N 497.720 6.546 0 40 JKAB biogenic C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(OCc3ccccc3)c1)C[C@]2(C)NC(=O)C1CCCC1 257205858 BAWIQRQPXLRXRQ-ZODAUBMMSA-N 461.646 6.597 0 40 JKAB O=C(c1ccccc1CN1CCCC1)N1CCC(c2nccnc2Oc2cccc(F)c2)CC1 257297257 RGNGJVVGAPWTGS-UHFFFAOYSA-N 460.553 5.024 0 40 JKAB Cc1nccn1Cc1cccc(C(=O)N2CCC(c3cccc(Oc4cccc(F)c4)n3)CC2)c1 257313301 URTIFYVHAFPGMO-UHFFFAOYSA-N 470.548 5.586 0 40 JKAB COc1cc(C)ccc1OCC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257343250 ZSCXLHQOVSGQQG-LJQANCHMSA-N 454.954 5.021 0 40 JKAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)cc1 408547849 NWZOSJQTUNIHJF-FQEVSTJZSA-N 468.644 5.389 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1 408573243 NBWLTQSLTHCWDR-WYMLVPIESA-N 497.555 5.654 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(C)c2C)c1 408576902 HEVPTPGNVOSELA-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c(C)c2)cc1 408602347 DAYSQRPPQGRZDB-UHFFFAOYSA-N 466.559 5.005 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2cccc(Cl)c2C)cc1 408609686 PRXIOURONQDTBG-UHFFFAOYSA-N 487.021 5.578 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(Cl)cccc3Cl)C2)cc1Cl 408616807 BEEGQNZKYHAHJD-ZDUSSCGKSA-N 491.824 5.085 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2cccc(C)c2C)cc1 408629817 IKUHUQAPCKTFBW-UHFFFAOYSA-N 466.603 5.233 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(C)c(Br)c2)C(=O)O)n[nH]1 408632269 PLBXMMMRVWJDLU-PXNMLYILSA-N 480.771 5.422 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)c1 408648661 XXKTUFFCGKFULZ-UHFFFAOYSA-N 497.016 6.009 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 408668727 QZCFYKXQOHOQTP-GOSISDBHSA-N 478.386 5.734 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]2C1 408684552 PARNUTSNVKDYIW-HOCLYGCPSA-N 462.855 5.457 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3cccc(C)c3)n(-c3ccc(Br)cc3)n2)cc1 408694706 LXYQVJZNIDNESG-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2ccc(C)c(C)c2)c1 408694857 MUPVPDGVSZJCKO-UHFFFAOYSA-N 474.564 6.904 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2cccc(C)c2C)n1 408697897 MJTTXODLHPVPKF-UHFFFAOYSA-N 479.353 6.013 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409027026 RBSCZHMKKMQKLL-UHFFFAOYSA-N 491.034 5.295 0 40 JKAB CCc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccc(Cl)cc2)cc1 409093503 AEAHLEZCRKVYAG-UHFFFAOYSA-N 484.850 7.205 0 40 JKAB Cc1cccc(COc2c(Cl)cc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)cc2Cl)c1 409105242 KDJLNGRVQFQYPC-WSDLNYQXSA-N 485.342 6.113 0 40 JKAB Cc1cccc(NCc2cc(Br)ccc2OCc2ccc(Br)cc2)c1C 409112774 CZCMEGYBXXFJOB-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3ccccc32)cc(Br)c1OCc1ccc(C)cc1 409115399 MJTHEGKZGOHXQS-ODLFYWEKSA-N 450.332 5.838 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)c1ccc(Br)cc1 409357624 AWDHOMQXIPJRTP-UHFFFAOYSA-N 476.465 5.777 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 409380220 KUFVYLAKFAJKNV-UHFFFAOYSA-N 471.369 5.678 0 40 JKAB O=C(O)c1ccc(-c2ccc(Cl)cc2OCc2ccccc2)nc1COc1ccc(Cl)cc1 585265404 MCQWNXVROMLIJG-UHFFFAOYSA-N 480.347 6.912 0 40 JKAB COc1cc(CCc2nc(CC(C)C)c(-c3cccc(Cl)c3)cc2C(=O)O)cc(OC)c1OC 585265441 PZHXJFGCBKSWPD-UHFFFAOYSA-N 483.992 6.110 0 40 JKAB CN1CCCCN(C(=O)c2ccccc2Cl)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643560806 AGSVNNFPVBIZLO-JOCHJYFZSA-N 477.004 5.338 0 40 JKAB O=C(CCCc1ccncc1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643581998 NGSNXCFMWXVXHN-LJAQVGFWSA-N 491.635 6.049 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)c2cn3cc(Cl)ccc3n2)Cc2ccccc21 643587790 NYPTVJQCXOZOQI-UHFFFAOYSA-N 495.067 6.363 0 40 JKAB CO[C@H]1O[C@H](COCc2ccc(Cl)cc2Cl)[C](OCc2ccc(Cl)cc2Cl)[C@@]1(C)O 1560406216 LZIIYSCXGYOMPN-HLAWJBBLSA-N 495.206 5.688 0 40 JKAB Cc1cc(OCc2nc(N3CCC[C@@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc(C)c1Cl 1615132897 GXRQHOFKHJPRCW-OAQYLSRUSA-N 472.372 6.019 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)cc2)O3)cc1 2037872573 HBUAQXZOONCGRX-MHZLTWQESA-N 463.961 5.312 0 40 JKAB CC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3Cl)sc2c1 624593 WVMLXCIROUPPML-UHFFFAOYSA-N 470.801 5.401 0 40 JKAB CC1(C)CC(=O)c2c(oc3c2cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc23)C1 752708 QNXAMDKTTVFFER-UHFFFAOYSA-N 453.947 6.195 0 40 JKAB COc1ccccc1-n1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C)c1 907230 DDRCXBSPQNBPAR-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2ccccc2Cl)s1 1365983 JNNIYHMWUONPEW-GOSISDBHSA-N 458.933 5.795 0 40 JKAB O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 1382309 KEMMXIDWMFWBMK-UHFFFAOYSA-N 463.264 6.000 0 40 JKAB CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1nn(-c2ccccc2)ccc1=O 1394417 LVYBGEHCDOYCSO-UHFFFAOYSA-N 458.374 5.110 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1ccc(OCc2cccc(C)c2)cc1 1418613 LTSMAFXBPMGDDM-AREMUKBSSA-N 466.541 5.155 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(C(=O)Nc3ccccc3I)cc2)c1 1433662 FXGAXPLHTBOMRX-UHFFFAOYSA-N 456.283 5.104 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2ccc(Br)cc2)oc1N1CCCCCC1 1805415 GWERQNPABTXSLJ-UHFFFAOYSA-N 461.381 5.317 0 40 JKAB O=C1CS[C@@H](c2ccc(Cl)cc2Cl)c2c(-c3ccccc3)nn(-c3ccccc3)c2N1 1839473 VDRSFSZUBOAWGA-QHCPKHFHSA-N 466.393 6.621 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(-c3nc4cc([C@H](C)CC)ccc4o3)ccc2Cl)cc1Cl 1847989 IAVKAKOXYHRDFU-OAHLLOKOSA-N 483.395 7.966 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C)cc4C)c3)nc2c1 1868318 UNWHSQWBWZOFFZ-KRWDZBQOSA-N 471.626 7.060 0 40 JKAB Cc1sc(NC(=O)c2csc3ccccc23)c(C(=O)OC(C)C)c1-c1ccc(C(C)C)cc1 2107673 JQTJVWYMUIQGIP-UHFFFAOYSA-N 477.651 7.879 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCc1ccc(C)cc1 2147827 FYRKKAXDTBNMTN-UHFFFAOYSA-N 456.538 6.380 0 40 JKAB biogenic COc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)OC2(CCCCCCC2)C3)c(OC)c1 2192805 DAQWXHBPCMSDGW-NDEPHWFRSA-N 484.596 6.602 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccccc1Br 2259012 JANXNLXLVVXMAD-UHFFFAOYSA-N 492.485 7.263 0 40 JKAB COc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(OC)cc3)nc3c2COC(C)(C)C3)cc1 2343491 DJVJPOONXGHFMP-INIZCTEOSA-N 479.602 5.131 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1 2400847 PTOQWIWCGOUFOE-HSZRJFAPSA-N 460.917 5.770 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(SC)nc3sc4c(c23)C[C@@](C)(CC)OC4)cc1 2422232 RVDHJRGSZGPKCG-HSZRJFAPSA-N 489.688 5.784 0 40 JKAB C[C@@H]1CCc2sc3c(c2C1)c(=O)n(-c1ccc(Cl)cc1)c1nnc(SCc2ccccc2)n31 2438579 HPWHCDCQAGDLSK-OAHLLOKOSA-N 493.057 6.165 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccc(Cl)cc1 2453728 CRLCRIBPNHBRAW-UHFFFAOYSA-N 468.941 5.466 0 40 JKAB COc1cccc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccccc2OC)CCCN5CCC4)c1 2686896 LQTGVBNNENYZHL-KTMFPKCZSA-N 495.579 5.634 0 40 JKAB COc1ccc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2C(C)(C)C)cc1OC 2718626 FHRWPOJQVAYJMA-UHFFFAOYSA-N 460.983 5.988 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)c(C)c1 3094942 SIYLGQWOQSAGFC-ZQFKLAOWSA-N 458.355 5.207 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)c1 3274733 HDCSEOJLCDKNJV-UHFFFAOYSA-N 499.478 6.560 0 40 JKAB O=C(COc1ncnc2scc(-c3ccc(Cl)cc3)c12)N(C1CCCCC1)C1CCCCC1 3284728 KFZKTTVFPVXSIZ-UHFFFAOYSA-N 484.065 6.885 0 40 JKAB C[C@@H](OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)C(=O)N1CCCc2ccccc21 3306217 JUQIKVISKMSZMH-UHPIZROJSA-N 483.593 5.525 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)NCCC2=CCCCC2)n1CCc1ccccc1 3319192 ORAJSPGJONKJER-UHFFFAOYSA-N 476.646 5.295 0 40 JKAB O=C(OCc1cc(Cl)ccc1OC(F)F)c1ccccc1NS(=O)(=O)c1cccs1 3346591 QHLPRJQLEJWOBH-UHFFFAOYSA-N 473.906 5.161 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCC(=O)Nc3ccc(F)c(F)c3)[C@H]2c2cccs2)cc1 3421237 IVJKYYAAKFGXQB-KOSHJBKYSA-N 484.524 5.001 0 40 JKAB CCc1sc2nc(SCCSc3ccc(C)cc3)n(-c3cccc(OC)c3)c(=O)c2c1C 3441024 VOVMFEBRXXJCQN-UHFFFAOYSA-N 482.696 6.519 0 40 JKAB COc1cc2c(cc1NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)oc1ccccc12 3515949 RCJADOCLXOREEN-UHFFFAOYSA-N 478.551 5.709 0 40 JKAB Brc1ccc([C@@H]2C[C@H](c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1 3642326 DWJXAPPONFZEJG-XZOQPEGZSA-N 461.363 5.766 0 40 JKAB CSc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 3655750 LJMQEDQIDGQWGA-NRFANRHFSA-N 462.596 5.955 0 40 JKAB O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)C(c1ccccc1)c1ccccc1 4091682 XYZCIKPTOAEAHE-UHFFFAOYSA-N 472.997 6.777 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)Cc2cn[nH]c2C(C)(C)[C@@H]1CC3 4879079 SMQCZTCQVNAEAQ-XQODCNLSSA-N 450.755 8.635 0 40 JKAB Cc1cccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4Cl)c3c2N)c1 6144378 MJVVEMYUISZXAM-UHFFFAOYSA-N 469.997 7.427 0 40 JKAB O=C(NCc1cccnc1)/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NC(=O)c1ccccc1 6144476 LQSSMNWBCBEFHF-USHMODERSA-N 499.574 5.022 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)Nc3cccc(Cl)c3)cc2c1 6197737 ADCJZQUWLJZKTC-UHFFFAOYSA-N 471.070 5.285 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 8432376 NSJBFZMGWAFLAI-RUZDIDTESA-N 497.023 7.376 0 40 JKAB O=C(NC(NC(=O)OCc1ccccc1)c1ccc(Br)cc1)OCc1ccccc1 8452105 BINXZISQQOVUFM-UHFFFAOYSA-N 469.335 5.301 0 40 JKAB Cc1ccc2c(=O)cc(C(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)oc2c1C 8612423 RGOJPLXZTPKYFD-UHFFFAOYSA-N 455.441 5.778 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nccn2-c2ccccc2C)cc1 8725262 ZILMUJGCZDTULN-UHFFFAOYSA-N 472.570 5.172 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OC)c(-c3ccc(OC)cc3)c2)nnc1-c1ccccc1 8726271 XCANZWULOCSENK-UHFFFAOYSA-N 474.586 5.380 0 40 JKAB O=C1N[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 8735682 LCFQAVXMORLZAL-WAOWUJCRSA-N 499.272 5.357 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](Nc2ccccn2)c2ccc(OC(F)F)cc2)c1C 8763395 GZDXMHUQKUHOBU-NRFANRHFSA-N 469.513 6.408 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc(-c2nc3ccc(NC(=O)c4ccccc4C)cc3[nH]2)cc1 8813675 LTJWMXXFNBTNPE-UHFFFAOYSA-N 460.537 6.351 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)c1 8831819 NNYOKUPJRNNXSU-UHFFFAOYSA-N 457.382 6.904 0 40 JKAB O[C@H](Cn1c(-c2ccccc2)cn2c(-c3ccccc3)c(-c3ccccc3)nc12)c1ccccc1 8846487 BDFAJUGKXYJRRH-MUUNZHRXSA-N 455.561 6.870 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 8899573 NNFPMFWPDVFKQX-UHFFFAOYSA-N 479.319 7.323 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1ccc(C)cc1 9119018 GLBNQSHBRRKBQG-UHFFFAOYSA-N 478.589 5.176 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccn5)nc4c32)cc1OC 9185611 IMKPSONKPOKHTL-DEOSSOPVSA-N 487.519 5.643 0 40 JKAB CN(C)c1ccc(C2=N[N+](=C3C=CC(=C4Sc5ccccc5S4)C=C3)[C@H](c3ccccc3)C2)cc1 9244872 ANSXGPNKKICUDR-MHZLTWQESA-N 492.693 7.291 0 40 JKAB Nc1c(C(=O)c2cccc(Br)c2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 9246724 OVEINMJRYLHQJG-UHFFFAOYSA-N 483.334 6.619 0 40 JKAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1ccc(Br)cc1 9277394 SZPKTCGHPBDIGX-UHFFFAOYSA-N 479.399 5.818 0 40 JKAB COc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)Nc3nc4ccccc4n32)cc1 9289574 LMNOQNQBQYQHJX-HSZRJFAPSA-N 478.474 5.991 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2ccc(Cl)cc2)cc1 9307418 OQQXQRWVCSMXEA-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)Nc1cccc(C(F)(F)F)c1 9308333 MXMUZIHDJONBAW-UHFFFAOYSA-N 492.910 5.989 0 40 JKAB CCOc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccc(Cl)cc2)cc1 9309141 QDLHEWRXNGGNRX-UHFFFAOYSA-N 490.843 7.586 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@H]4C)c(Cl)c3N2)cc1 9309883 YOETVQNKBADGSU-GFOFROLCSA-N 470.923 5.609 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1ccccc1C(F)(F)F 9365617 HWWYFJHTXAABLD-UHFFFAOYSA-N 472.901 5.193 0 40 JKAB Cc1cccc(NC(=O)c2sc3nc4c(c(-c5ccc(C(C)C)cc5)c3c2N)CCCC4)c1C 9370935 MTZSDTUQZQSKPI-UHFFFAOYSA-N 469.654 7.417 0 40 JKAB Cc1ccccc1-n1c(C)nnc1SCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9377313 BGDJVWMRBKDPNS-UHFFFAOYSA-N 492.626 5.042 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2cccc(OCc3ccccc3)c2)N1C[C@H]1CCCO1 9408952 VFIYEWMKCORNQF-DFHRPNOPSA-N 481.552 5.086 0 40 JKAB COc1ccc([C@H](CNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)N2CCCCC2)cc1 9439602 IKDSORFNKFRDKU-DEOSSOPVSA-N 481.040 5.167 0 40 JKAB COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc12 9453131 DGLLEGYAKJLZFL-UHFFFAOYSA-N 488.860 5.381 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)Nc1ccc(Cl)cc1 9479750 IAXLRZPAJGYGNR-UHFFFAOYSA-N 459.358 5.624 0 40 JKAB CCn1c(SCC(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(Cl)cc1 9492801 ZILLKYQRPFCVHZ-UHFFFAOYSA-N 474.026 5.039 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl 9581012 SGBXWHFKRRTWCQ-CYBMUJFWSA-N 459.358 5.953 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)Nc1ccccc1C(=O)NC1CC1 9665774 NZXOYGSLDSETAM-UHFFFAOYSA-N 495.674 5.059 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)c1ccccc1 9731102 RYUMWGKNCADTIY-AREMUKBSSA-N 499.408 6.472 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3C)C(C)C)n2CC)cc1 9850811 MMZUERWBDKNXTN-QHCPKHFHSA-N 479.650 5.027 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cc(Cl)ccc1OC 9892144 UISNFKHDGKKQES-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB O=c1[nH]c(CSc2ncnc3c2cnn3-c2ccccc2)nc2scc(-c3ccccc3)c12 9981784 OATMSJGLEQASFB-UHFFFAOYSA-N 468.567 5.073 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4cccs4)cc2)N3)C1 10059374 FFMNMLYKTYEOHR-QVKFZJNVSA-N 466.628 6.609 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 10338041 SNGRXIXXXNHJRC-UHFFFAOYSA-N 456.995 5.682 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 10449702 JIYBPWNMVDSTQV-MRXNPFEDSA-N 475.397 5.167 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)Nc3ccccc3)o2)cc1C 10844346 KVCUSDSIWFAKGG-UHFFFAOYSA-N 458.543 5.337 0 40 JKAB C=Cc1ccc(COc2ccc(-c3ncnc(C(F)(F)F)c3-c3ccc(OC)cc3)c(O)c2)cc1 11866328 MJMSMBPXJRMQDV-UHFFFAOYSA-N 478.470 6.766 0 40 JKAB biogenic Brc1cc(Br)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1)O2 12193516 SBFMBBGUTDYABX-IRLDBZIGSA-N 484.191 6.454 0 40 JKAB CC1=NN(c2ccccc2)[C@]2(C1)SCC(=O)N2c1ccc(Oc2ccc(Cl)cc2Cl)cc1 12416838 JIRLYZBAOGVTIG-XMMPIXPASA-N 484.408 6.806 0 40 JKAB O=C(N[C@@H](CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccccc1)c1ccccc1 12690982 ZIFACKWWQJQXIJ-DQEYMECFSA-N 470.569 5.073 0 40 JKAB CC[C@H](NCC(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1)c1ccc(Br)cc1 12990575 HNTKHPPXCGCNDF-NRFANRHFSA-N 496.405 5.389 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(OCC)cc2)cc1 13025514 LEGNXSGVYNAKSF-AREMUKBSSA-N 476.573 5.524 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)COc1ccc(Cl)c(C)c1)CC2 13039708 JAZBKLXZJOODCJ-AREMUKBSSA-N 451.950 5.219 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1 13101761 SUEVTRGYEGTMEN-UHFFFAOYSA-N 453.247 6.517 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(C)cc2)C(=O)c2cccs2)cc1 13497392 CQYDXPUMYNPABF-AREMUKBSSA-N 476.642 5.898 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 13497670 XTUFAEYONNMQMI-DEOSSOPVSA-N 466.628 5.388 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2Cl)cc1 13497741 UYXFKUDYMLUFJG-AREMUKBSSA-N 495.044 5.980 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(CC)ccc2[nH]c1=O 13499255 VKLZYLMZODWCSG-MUUNZHRXSA-N 498.675 6.044 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13500081 BUBCZMHZCPTFLO-AREMUKBSSA-N 490.696 6.313 0 40 JKAB O=C(Nc1nc2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2s1)c1ccco1 13629595 IBBYBDHCRZWMMY-UHFFFAOYSA-N 453.932 6.262 0 40 JKAB Fc1ccc(-c2cc3ncnc(NC[C@@H](c4ccc(F)cc4)N4CCOCC4)c3s2)cc1 14141186 IJQQIGVACHTYSK-NRFANRHFSA-N 452.530 5.122 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 14153276 WQGHCEPWXYIAHU-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Cl)cc2Cl)CC1 14291143 ACVCTQOPLGZCDY-UHFFFAOYSA-N 454.785 5.204 0 40 JKAB C[C@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 15088319 RRQLZHDWQOBZEW-HNNXBMFYSA-N 458.572 5.058 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@@H](C(C)(C)CC)C4)N2)cc(Br)c1O 15946191 GFPKVSVRLATBOH-XCLFUZPHSA-N 493.467 6.585 0 40 JKAB Cc1cc(C)c(/N=c2\scc(-c3ccc(Br)cc3)n2Cc2ccccc2)c(C)c1 16711536 FTMLIXBFRFHFRU-RFBIWTDZSA-N 463.444 7.185 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 16788889 TYZPDSAPQMDPMX-UHFFFAOYSA-N 483.424 6.534 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)c(Cl)c1 19820319 TZHRKIIIMVSSIS-DHIUTWEWSA-N 494.378 5.659 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 20020438 IEXNSBHXYRMXMV-MRXNPFEDSA-N 491.034 5.119 0 40 JKAB Cc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 20234244 ADSIKVHUJXYPHV-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4ccccc4OC)cc3c2)cc1C 20448031 GAMZOBIPIZDTTN-UHFFFAOYSA-N 496.610 5.304 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)c3)oc2cc1C 21578743 CYGOQVHMWOHTTN-ACCUITESSA-N 466.512 7.471 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1 21796332 AGCLSOJCXMRECZ-UHFFFAOYSA-N 473.580 5.358 0 40 JKAB COc1ccc(Oc2cc(NC(=O)C3(S(=O)(=O)c4ccccc4)CCCC3)ccc2OC)cc1 22378782 VFSBWZUWBFKKHO-UHFFFAOYSA-N 481.570 5.221 0 40 JKAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC(Cc3ccccc3)CC2)cc1OC 22626435 XKKOZJRDSHQRTG-XMMPIXPASA-N 492.645 5.256 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)o2)cc1Cl 22746093 JERLGRFCUQZXPJ-JLHYYAGUSA-N 488.374 7.757 0 40 JKAB COc1ccccc1CNC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N(C)c1ccccc1 23125923 RQJIBWNBXASKEQ-UHFFFAOYSA-N 492.622 5.179 0 40 JKAB Cc1nc2sc([C@@H](c3cccc(Cl)c3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 23157736 WRNSLZRRGPDKQR-OAQYLSRUSA-N 453.011 5.502 0 40 JKAB FC(F)Sc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 25390447 OYIOWCYDJWEVDR-UHFFFAOYSA-N 469.626 6.105 0 40 JKAB O=C(c1ccccc1)N(Cc1ccc(-c2cc(Cl)ccc2Cl)o1)[C@H]1CCS(=O)(=O)C1 27662900 DVIPQDOIUSWNLP-KRWDZBQOSA-N 464.370 5.083 0 40 JKAB CN(C(=O)COc1nc(CN2CCCCC2)nc2scc(-c3cccs3)c12)c1ccccc1 28616772 MFAWAXZVCMJGPL-UHFFFAOYSA-N 478.643 5.448 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1NC(=O)c1cc2ccccc2o1 32111972 CMGYNJPCQUIVKE-YRNVUSSQSA-N 465.336 6.952 0 40 JKAB Cc1ccc(Sc2ccc(CN(C(=O)c3ccc(Br)o3)c3ccc(C)cc3)o2)cc1 32593318 CTXLZKDSBZAALE-UHFFFAOYSA-N 482.399 7.250 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(SCc3c(Cl)cccc3Cl)s2)c(F)c1 32727417 BNKLHQXVSCIWNT-UHFFFAOYSA-N 474.435 6.316 0 40 JKAB COc1ccc(-c2nc(CSc3cc(C(=O)NC4CC4)c4ccccc4n3)cs2)cc1OC 32865461 VMPDDLGFLIXTLV-UHFFFAOYSA-N 477.611 5.560 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3-c3ccc(N(C)C)cc3)c(C)o2)cc1 32984848 LZNAHIFDECSVGP-UHFFFAOYSA-N 498.608 5.716 0 40 JKAB CCn1c(COc2cc(C)ccc2C)nnc1SCc1cc(=O)c2cc(Cl)ccc2[nH]1 33067710 IJMIRNFWXJGMEK-UHFFFAOYSA-N 454.983 5.281 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc4oc(-c5ccc(F)cc5)nc4c3)o2)cc1C 33737966 CUOLXEMVUKVTMO-UHFFFAOYSA-N 485.540 6.638 0 40 JKAB Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)SC2=S)c1 35039818 CCKOVLCTNHHQKB-NDENLUEZSA-N 470.413 6.732 0 40 JKAB CCCC[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)COc1ccc2c(CCC)cc(=O)oc2c1C 35043731 GTCIWEZRTKCJSP-MRJKTFCFSA-N 469.622 5.145 0 40 JKAB biogenic CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(Cl)cc1)C(c1ccc(C(C)(C)C)cc1)=N2 35397173 GNFMODVLBCILFV-UHFFFAOYSA-N 497.108 6.023 0 40 JKAB Cc1cc([N+](=O)[O-])ccc1N[P@@]1(=O)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1c1ccccc1 35401883 KTUPXMHMPDIOAF-PDPSYSTLSA-N 487.500 6.653 0 40 JKAB Brc1ccc(-n2cc(-c3ccccc3)c3c(NCCc4cccs4)ncnc32)cc1 35681707 NDWZKBYPGIDHNB-UHFFFAOYSA-N 475.415 6.566 0 40 JKAB CC(=O)Nc1ccc(NC(=O)C2(NC(=O)c3ccc(Br)cc3)CCCCC2)cc1Cl 40105255 BSHPEFZAORCDMS-UHFFFAOYSA-N 492.801 5.132 0 40 JKAB Cc1nc(NC(=O)C[C@H]2CCCCO2)sc1-c1csc(Nc2cccc(C(F)(F)F)c2)n1 40556461 VIFOKQNMMFDMTJ-OAHLLOKOSA-N 482.553 6.235 0 40 JKAB Cc1ccc(CSc2ncc(Cl)c(C(=O)NCCC(=O)Nc3ccc4ccccc4c3)n2)cc1 41157109 LVEROCRUAWLEJV-UHFFFAOYSA-N 491.016 5.643 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1scnc1-c1ccccc1 58157089 KANWQNSLIOAGJO-OAQYLSRUSA-N 461.974 5.963 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccccc2)C[C@H]1c1ccc2nccnc2c1 58324563 BRFDZDWSQCYDOY-MHZLTWQESA-N 457.537 5.851 0 40 JKAB CCOc1ccc(Nc2ncccc2C(=O)N2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)cc1 62591867 JGWTUEPGMFJHFD-LJQANCHMSA-N 487.535 5.433 0 40 JKAB CCOc1ccccc1NC(=O)CSC1=Nc2ccccc2N=C(c2cccc(Cl)c2)C1 64775104 LHOYTOQFMPESLZ-UHFFFAOYSA-N 463.990 6.665 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3ccsc3c2=O)c1C 67217211 UKTUOCFUSVYTHH-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CCOC(=O)c1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccccn2)c1 67295045 YPVXYRPEOVKJNZ-VYIQYICTSA-N 492.329 5.252 0 40 JKAB CCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1Cl 72328724 KFNJJYPZOGVKEJ-UHFFFAOYSA-N 459.377 5.053 0 40 JKAB COc1ccccc1/C=C1/CCC[C@@H]2C1=NN(C(=O)c1cccc(Cl)c1)[C@H]2c1ccccc1OC 89471597 VDVDHSGUWFAYPT-VLLIAGFFSA-N 486.999 6.794 0 40 JKAB Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1 95566535 VZZJRYRQSPEMTK-IAGOWNOFSA-N 485.506 5.822 0 40 JKAB in-vitro COc1cccc(NC(=O)c2ccc3c(c2)[C@H](c2ncn(C(C)C)n2)CN3Cc2ccccc2)c1 96156367 SYUNVICRWDGOLP-RUZDIDTESA-N 467.573 5.272 0 40 JKAB CCC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 100521155 TYTGQQPFKDTGQU-XCBLRWGCSA-N 461.561 5.792 0 40 JKAB O=C1c2ccccc2C(=O)N1c1nc2n(n1)[C@H](c1ccc(Cl)cc1Cl)C=C(c1ccccc1)N2 100908166 OWESMXRLTJBMOS-NRFANRHFSA-N 488.334 5.442 0 40 JKAB CCOC(=O)/C(=C/Nc1ccc(OC(F)(F)F)cc1)Sc1ncc(C(F)(F)F)cc1Cl 100919112 DNXLUDTUUAACFA-ZROIWOOFSA-N 486.821 6.261 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CCC2 103140836 GJLHWIXHJNABBW-KKMGXYRSSA-N 484.596 5.764 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 103718799 WOVMAEZFZOWUPX-JTQLQIEISA-N 461.665 5.113 0 40 JKAB COC(=O)CN1C(=O)S/C(=C\c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)C1=O 106752820 JUCOFHXUHOZJKT-OCKHKDLRSA-N 475.353 5.206 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C2CCCCC2)cc1Cl 108250481 NBPHWSBRMSSZDL-UHFFFAOYSA-N 479.042 5.236 0 40 JKAB O=C(O)COc1ccc(/C=C2/CC(c3ccccc3)C/C(=C/c3ccc(OCC(=O)O)cc3)C2=O)cc1 207569799 CKPKQPPVFGPLAE-MQDDAKQZSA-N 498.531 5.227 0 40 JKAB CCSc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 216369560 FGXSIQDTAISNQV-UHFFFAOYSA-N 487.474 5.286 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222454334 ZYRLKKJWCNINJT-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 222494678 LUWVWHGWVAGNCB-XMMPIXPASA-N 485.024 5.098 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 222672562 OMKCNYOQJVYWHZ-AREMUKBSSA-N 493.047 5.440 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2cc(C)ccc2C)cc1 222756185 SYRQAUATGAZAOE-UHFFFAOYSA-N 472.610 5.277 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222896160 ZCIYCXDCQLAOHT-LJQANCHMSA-N 489.591 5.051 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)cc2)cc1 222927908 CQWJUDCWCQMMFR-FQEVSTJZSA-N 462.615 5.190 0 40 JKAB O=C(NCc1ccccc1Cl)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223352186 LGEIPPJVDYTSLB-LJAQVGFWSA-N 483.011 5.969 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 223362261 QANQUYOGDYGWHK-FIPFOOKPSA-N 491.075 6.136 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 223405334 QVIVSFAGRKFLPN-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2ccc(C(C)C)cc2)cc1 223409606 YNBJGYGCANXXPT-DEOSSOPVSA-N 492.685 6.116 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1F 223479411 YYJZYIYQKHQFAJ-GJZUVCINSA-N 476.592 5.068 0 40 JKAB O=C(NCc1cccnc1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223496528 GBNCEPSDAIESAP-GDLZYMKVSA-N 481.571 5.240 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 223853197 OQPUKKVUIJPULC-JOCHJYFZSA-N 479.448 5.713 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 223910469 IHTOXBGSWLXZLX-INIZCTEOSA-N 453.435 5.170 0 40 JKAB C[C@H](CNC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 224064890 PKDFRWRUGGFHRE-QGZVFWFLSA-N 491.440 5.493 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)ccc1NC(=O)C(C)C 224079742 DQEAPASLCWTZQP-FTJBHMTQSA-N 496.640 5.347 0 40 JKAB COc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1COc1ccc(-c2ccccc2)cc1 224225043 OTXYXRJZIYGBDJ-FQEVSTJZSA-N 455.529 6.571 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(COc2ccccc2C(C)C)c1 224236027 LRJAGVYIRUVGSP-UHFFFAOYSA-N 493.556 5.454 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)c1 224245175 SHDSKKUVVGNJIB-RPWUZVMVSA-N 454.555 5.056 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224414357 WZQHHGSPIKUUGO-DNQXCXABSA-N 473.529 5.664 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)c1 224483016 VVAUBJJZYRWLEJ-BJKOFHAPSA-N 489.984 5.959 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccccc1OC 224577367 VWFSGOYOSQYULX-UHFFFAOYSA-N 474.326 5.827 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccccc2)o1 224579755 VOCPWJJMTSYGCG-RPWUZVMVSA-N 459.596 6.012 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccc(C)c(C)c1 224621828 KKGWPANIEVRIRA-UHFFFAOYSA-N 477.910 7.206 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224644021 XHQGVCCFHMZUFG-IBGZPJMESA-N 459.055 5.439 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 224778694 XPINZVOYJUYSFS-MHZLTWQESA-N 475.032 5.581 0 40 JKAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1SCc1ccc(Cl)cc1 224795299 JRHVLEYZCRGDOC-UHFFFAOYSA-N 498.851 6.204 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 224945289 CKSIHOYCVOYKQJ-ZDUSSCGKSA-N 476.231 5.786 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 225028786 FLPUKJXIDXOMKS-DEOSSOPVSA-N 456.627 5.315 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 225326684 IBIFKCAEWJGAIV-RUZDIDTESA-N 468.663 5.434 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 225334081 WWTJCPBWSMPPQG-FQEVSTJZSA-N 471.812 5.359 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 225334724 SJIUHHLUAUCMDP-NRFANRHFSA-N 467.462 5.560 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1 225335784 YMDJEKPRAOVIKS-DQEYMECFSA-N 455.587 5.232 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 225389651 VJWAZTRXMCFNSX-NDEPHWFRSA-N 491.075 6.056 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 225720784 SFAPHKIUQTUBEY-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 225722485 DRJHTZIGRQRSQJ-YCRPNKLZSA-N 469.840 5.911 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1 225724383 AODAASHYHRQILX-QGZVFWFLSA-N 495.458 5.011 0 40 JKAB COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 245333767 APODVSVTRILENH-FKWIDQCSSA-N 470.738 7.322 0 40 JKAB biogenic,in-vitro CCCCC(F)(F)C(=O)CC[C@H]1[C@H](CCCCCCC(=O)O)C(=O)C[C@H]1O[C@@H]1CCCCO1 256090891 KPXLSWFJVXGWOV-JGUFOIBDSA-N 474.585 5.703 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3cccc4ncccc34)C2)cc1NCc1cccnc1 257228694 FUWLWDFIAPGPGT-JOCHJYFZSA-N 450.586 5.645 0 40 JKAB CC[C@H](C(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1)c1ccccc1 257272571 NCXJKSZUTFSNHQ-WNJJXGMVSA-N 497.079 5.924 0 40 JKAB O=C(c1cccnc1-c1cncs1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257298563 RMGWOCPQKHFWPU-KRWDZBQOSA-N 464.978 5.457 0 40 JKAB C[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1ccc(Cc2ccc(F)cc2)nc1)[C@H]3Cc1ccccc1 257337363 YSMNSLZBHOOOHS-UFEOFEBPSA-N 469.604 5.168 0 40 JKAB O=C(Oc1ccc(-c2ccc(-c3ccccc3)cc2)nn1)c1ccccc1I 408528419 FAFXRRNSSSQNKH-UHFFFAOYSA-N 478.289 5.634 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(CNc2ccc(C)c(C)c2)cc1Br 408556974 LZJVVOPRUGVAOO-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1Cl 408558732 SRFMVMZNXCXNNW-AWEZNQCLSA-N 479.385 5.294 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)c(Cl)c2)cc1 408583755 JSGDPCVQLMNFKU-UHFFFAOYSA-N 472.994 5.392 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C)c(Cl)c2)cc1 408584364 ORCKENVNCAUNLN-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB O=C(Nc1cccc(Br)c1)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408622303 PNZFHYSSGFQLFZ-UHFFFAOYSA-N 453.723 5.844 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)c(C)c1 408635643 GKVYURRWNFKFMW-UHFFFAOYSA-N 493.412 5.737 0 40 JKAB Cc1cccc2c(C(=O)Nc3ccc(C(=O)N4CCCCCC4)cc3)cc(-c3ccc(Cl)cc3)nc12 408679903 HJFATTOWRBVHHN-UHFFFAOYSA-N 498.026 7.132 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2c(C)cccc2C)nc1-c1cccc(Cl)c1 408699101 UQZQJXHZQRZRNH-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 408706345 FDBNAYLTPDCXRW-QHCPKHFHSA-N 488.993 5.254 0 40 JKAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C(=O)Oc4c(ccc5ccccc45)C3=C[C@@H](c3ccccc3)[C@H]2C1=O 408733663 ZHBRYBCNTKJFGA-QZQBRAAYSA-N 485.539 5.670 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nccs1)C(c1ccccc1)c1ccccc1 408739160 YSQYRQGGMVWOOV-XMMPIXPASA-N 480.593 5.123 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccc(Cl)cc2)cc1 408964108 OKFFULZLSIWVJV-UHFFFAOYSA-N 479.001 5.631 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)Oc2ccc(Cl)cc2Cl)o1 409005127 DLSSAMDEJGXSLZ-JTQLQIEISA-N 488.780 5.909 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)C1=O 409057984 QWAVXZKWWYJMDL-UNOMPAQXSA-N 480.811 6.518 0 40 JKAB CCc1ccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1 409105218 JXYREIRPIKHRSU-UHFFFAOYSA-N 470.425 6.975 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(CCOc3ccc(C)cc3)c3ccc(Br)cc23)C1=O 409123706 IFHLZQNJOBNIID-XKZIYDEJSA-N 499.430 6.238 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 409182817 OTWAWURWOZEHOO-INIZCTEOSA-N 461.008 5.569 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1 409194639 QKLSAPRRKPTNOY-HYARGMPZSA-N 494.956 5.607 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)OCCCC)cc3)o2)C1=O 409203959 ZZQXPOOKXXXPIT-RCCKNPSSSA-N 485.558 5.283 0 40 JKAB Cc1ccc(N(C)C(=S)Nc2ccc3nc(-c4ccc[nH]4)c(-c4ccc[nH]4)nc3c2)cc1C 409336111 MEOCFRJROWJOCT-UHFFFAOYSA-N 452.587 6.070 0 40 JKAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)C(C)C)cc1 409360369 PKMQQSLEMQTQGL-HSZRJFAPSA-N 479.650 5.105 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCC3(O)CCCCC3)cc2)CC1 585271242 DPZOMCAIIUQFQX-UHFFFAOYSA-N 467.650 5.437 0 40 JKAB CCCN1CCCCCCN(C(=O)CC(C)(C)C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582150 MNRGUVHLSLXPJX-NOZRDPDXSA-N 456.671 6.068 0 40 JKAB CCn1cc(-c2nc(-c3cccc(Cl)c3)cs2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 1775966398 BQZZFDXSJUNZHX-UHFFFAOYSA-N 482.024 6.985 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCC(=O)Nc3ccccc3)cc2)cc1 637772 FMPFLXBDGLZHLY-MUUNZHRXSA-N 479.536 5.484 0 40 JKAB CC(C)=C[C@@H]1[C@H](C(=O)N(Cc2ccco2)C2(C(=O)Nc3ccc(C)cc3)CCCCC2)C1(C)C 721599 UVMUSYZPINLBQU-JWQCQUIFSA-N 462.634 6.497 0 40 JKAB Cc1ccc(NCc2n[nH]c(SCC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1 786794 GNLOAKJGSQIUQP-UHFFFAOYSA-N 459.600 5.647 0 40 JKAB CC(C)c1nc2sc3c(SCC(=O)c4ccccc4)ncnc3c2c2c1COC(C)(C)C2 1252797 NVMGWHUCVUIBTE-UHFFFAOYSA-N 463.628 6.189 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccc(OC)cc3)cc2c1 1327171 PXAYUZKVPWSDBA-UHFFFAOYSA-N 455.558 5.642 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1 1336058 OAWMIVUGNAPIRO-MHZLTWQESA-N 492.616 5.856 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc5c(c4)OCCO5)cc23)cc1 1353998 ACCGMMMTAXMWOY-UHFFFAOYSA-N 464.525 5.073 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1C[C@H]2CCC[C@H](C1)N2Cc1ccccc1 1368632 WGBAOHIEBXQJGQ-RTBURBONSA-N 451.920 6.066 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccs3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 1371282 GDJBGSCYEOAZTO-UHFFFAOYSA-N 451.979 6.094 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1 1382674 RRJSESXJNNXEET-AREMUKBSSA-N 492.522 5.183 0 40 JKAB CCCCCCc1cc2cc(-c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)oc2cc1OC(C)=O 2028187 FFYRXCNXGGNSES-UHFFFAOYSA-N 477.473 5.466 0 40 JKAB O=C(NCc1cc2cc(Cl)ccc2[nH]1)c1ccc(COc2cc(Cl)ccc2Cl)cc1 2111615 PEMWBQBRXMZADK-UHFFFAOYSA-N 459.760 6.637 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)cc1C 2272393 FUSBGVWYOMZTGS-UHFFFAOYSA-N 483.391 5.554 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1 2415008 FYXOTMPMUXGLFV-SFHVURJKSA-N 488.997 5.262 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(OC)c2)cc1 2417443 PPHNWGPMOVLUQZ-DEOSSOPVSA-N 475.928 5.252 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1OC 2441357 NYQAKKSSZPVYQJ-IBGZPJMESA-N 468.918 5.060 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccc1Cl 2451177 ZEXBDUVMULBSHY-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3c(oc4ccccc43)c2=O)c1 2715954 KYTPEDJQWDZPBV-UHFFFAOYSA-N 485.565 5.488 0 40 JKAB CCCOc1c(Br)cc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc1OCC 2736364 MQHVAQBOSGFCCK-KGENOOAVSA-N 480.358 6.134 0 40 JKAB COC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CC[C@H](C(C)(C)C)C2 2737039 HLZZGKQJPOCVQM-INIZCTEOSA-N 452.576 5.901 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)c3ccccc3n2)cc1C 2749628 CCLYPDXQUHNTJU-UHFFFAOYSA-N 465.553 5.243 0 40 JKAB CCc1c2c(nc3sc(C(=O)Nc4nsc(-c5ccccc5)n4)c(N)c13)CC(C)(C)CC2=O 2889114 SOCICMUTYZHVHJ-UHFFFAOYSA-N 477.615 5.367 0 40 JKAB Cc1nc(N(Cc2ccccc2)C(=O)CSc2nc3ccccc3o2)sc1-c1ccccc1 3219741 ZQSIHHDUEYNWNR-UHFFFAOYSA-N 471.607 6.585 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2cccc(Br)c2)nnc1-c1cccnc1 3246026 VDBUDRUYXSPOBF-UHFFFAOYSA-N 465.376 5.375 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=S)NC(=O)[C@]1(C)CC1(Cl)Cl 3258873 IWDZOUGXABTLKB-SFHVURJKSA-N 475.394 5.128 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccc(Cl)cc2)n1CCc1ccccc1)CCCC3 3262568 BNQIMLBHUZERDV-UHFFFAOYSA-N 467.059 6.525 0 40 JKAB CCOc1ccc(Nc2ncccc2C(=O)O[C@@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)cc1 3300095 VVLUCAYCOHBZMH-AREMUKBSSA-N 497.551 5.769 0 40 JKAB Cc1cc(C)c2nc(NC(=O)c3cc4c(C)nn(-c5ccc(Cl)cc5)c4s3)sc2c1 3306086 VNESBWWHOFAJLO-UHFFFAOYSA-N 452.992 6.528 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)Nc2cccc(F)c2)cc1Cl 3314897 QBYODKDCHDLUCY-UNOMPAQXSA-N 485.924 5.196 0 40 JKAB COc1ccc(C)cc1N(C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C1=NC(C)(C)CS1 3348200 VOFNTTFXMNZBBQ-UHFFFAOYSA-N 499.592 5.332 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc3c(s2)CC[C@@H](C)C3)c(C)n1Cc1ccccc1Cl 3390170 WUMZOEMGQDMXNM-OAHLLOKOSA-N 456.007 6.033 0 40 JKAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)n1 3437818 ASTONMIMZXXRQW-UHFFFAOYSA-N 479.005 5.455 0 40 JKAB O=c1c2ccccc2nc(SCc2cccc(F)c2)n1-c1ccc(Oc2ccccc2)cc1 3446607 YEKVZDIVPYKDJT-UHFFFAOYSA-N 454.526 6.609 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21 4176429 HDRRYXIUQYFKBV-DSBQSGRYSA-N 458.355 5.146 0 40 JKAB CCN(CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 6193336 KQHZTWVBGXBHAH-UHFFFAOYSA-N 471.070 5.339 0 40 JKAB Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6409984 CDLKXXULDMVCFV-XMMPIXPASA-N 460.626 5.074 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(C=C(c3ccccc3)OC2=O)[C@@H]1c1ccccc1 8430787 QLHUDUSIVLBNOW-KCWPFWIISA-N 472.928 5.200 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccccc2)[C@H]3c2ccc(OCC)cc2)cc1 8431551 IXYYWXNXQWZNTH-AUXOXNLQSA-N 480.608 6.921 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(F)cc2)n2nc(SCc3ccccc3F)nc2N1 8591622 MHSQDIJEZFVRRQ-JOCHJYFZSA-N 490.539 5.171 0 40 JKAB Cc1cc(O)c(C(C)C)cc1NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O 8757283 FZFUPBJEAYCVOD-UHFFFAOYSA-N 458.558 5.382 0 40 JKAB COc1ccc(OC)c2nc3c(cc12)CCc1c-3n(Cc2cccc(C(F)(F)F)c2)c2ccccc12 8763342 TXIXDUZVRSHVRJ-UHFFFAOYSA-N 488.509 7.039 0 40 JKAB CCOc1cccc2c1O[C@H](c1cc(OC)c(OC)c(OC)c1)N1N=C(c3ccc(C)o3)C[C@H]21 8801810 URSARZODZYMFIL-NIYFSFCBSA-N 464.518 5.255 0 40 JKAB Cc1cc2sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)nc2cc1Cl 8893848 DMLQYJBXEHYKQZ-UHFFFAOYSA-N 496.828 6.952 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1Cl 8899355 NCKDFALCYYEHEM-UHFFFAOYSA-N 489.786 7.839 0 40 JKAB COc1ccc(CN2C(=O)N(c3ccccc3)[C@H](N(O)C(=O)Nc3ccccc3)C2(C)C)cc1 8926393 LSULWEBTPISVFV-HSZRJFAPSA-N 460.534 5.165 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1 8941687 MGRJSSRHOAEEOP-UHFFFAOYSA-N 494.491 5.009 0 40 JKAB Cc1ccc(C(=O)Oc2cc(-c3ccc(Br)cc3)c3oc(=S)sc3c2)cc1 8951618 QNBQDWVROKFIJF-UHFFFAOYSA-N 457.370 7.181 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)Nc2ccc(C)cc2)cc1OC 8964867 JDCBCKUWVCJNMH-UHFFFAOYSA-N 487.556 5.812 0 40 JKAB biogenic O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 9056701 AIYLMKSYZJUIBT-UHFFFAOYSA-N 461.270 7.480 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1 9192181 DRDLVKUWBVKWND-MUUNZHRXSA-N 496.607 6.822 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c(C(=O)O)c1OC 9215735 IYFAHPNSDSFLCK-NEKDWFFYSA-N 480.520 5.798 0 40 JKAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccncc4)n3-c3ccccc3C)c2C)no1 9285845 PSKBWTINZHNGNN-UHFFFAOYSA-N 484.585 5.317 0 40 JKAB C[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(Cl)cc1Cl 9463121 IQGOBFPESGOPCV-LBPRGKRZSA-N 467.447 5.542 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2c(NC(=O)C(C)C)sc3c2CCC3)o1 9467085 BKJFGAGQKIFSOX-UHFFFAOYSA-N 492.557 5.202 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCCC1)c1ccco1 9539602 LYDGXPYAHHVSCE-UHFFFAOYSA-N 480.373 5.240 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](Sc2nncs2)c2ccccc2)sc2c1CC[C@@H](C)C2 9582731 HNZKOCDTTSBUTE-ACJLOTCBSA-N 473.645 5.373 0 40 JKAB O=C(COc1ccc(C2SCCCS2)cc1)Oc1ccc(C(=O)c2ccccc2)cc1 9587742 STKZFIDRYBADQE-UHFFFAOYSA-N 450.581 5.771 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCc2nnnn2-c2ccccc2)n1C1CCCCC1 9588994 ZAHGUSPVCWBUHD-UHFFFAOYSA-N 496.040 5.592 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl 9636263 ABGLXYZTELFEJH-UHFFFAOYSA-N 486.837 5.160 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2Oc2ccccc2)sc2c1CC(C)(C)NC2(C)C 9639746 PUQNTURAQSKRMX-UHFFFAOYSA-N 464.587 5.739 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(F)(F)F)c(NC(=O)c2ccccc2F)c1 9662561 QQEBUWFGIORQQE-UHFFFAOYSA-N 496.482 5.234 0 40 JKAB COc1ccc(-c2nnc([C@H](C)Sc3nnc(-c4cc5c(s4)CC[C@H](C)C5)o3)o2)cc1 9665292 JCFVYJVIDBHBJQ-STQMWFEESA-N 454.577 5.835 0 40 JKAB CC1CCC(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)c(Cl)c2)CC1 9671190 ZWZSAJYUVAYSOK-UHFFFAOYSA-N 476.433 5.423 0 40 JKAB Cc1cccc(NC(=O)C2(N(Cc3ccco3)C(=O)Cc3cc4ccccc4[nH]3)CCCCC2)c1 9724040 BEGTXOGVTNUCCX-UHFFFAOYSA-N 469.585 5.982 0 40 JKAB C[C@H](Oc1ccccc1)C(=O)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl 9907538 BQIXRUXCGQMRNC-KRWDZBQOSA-N 496.398 5.917 0 40 JKAB CC[C@@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2c(C)cccc12)C(=O)c1ccccc1 9933846 HMPRBDLBZJZXSO-XMMPIXPASA-N 488.381 6.791 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1 10003914 SELOPFVGSJMAHB-UHFFFAOYSA-N 459.527 5.474 0 40 JKAB Cc1ccc(NC(=O)NCc2ccccc2Cl)cc1NC(=O)NCc1ccccc1Cl 10037271 OHXVVOPCYBATAG-UHFFFAOYSA-N 457.361 5.945 0 40 JKAB COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)CSc3ccc(F)cc3)nc12 10187742 NGYZDHSOBDXYBK-UHFFFAOYSA-N 453.564 5.473 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2)c1 10315047 QPVQWYXFUOULGF-UHFFFAOYSA-N 450.604 5.665 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2)S(C)(=O)=O)c1 10339199 QEXJWOHKCFUQDU-UHFFFAOYSA-N 484.621 5.481 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 10444157 YFTWOZZZAPKFNT-AREMUKBSSA-N 474.582 5.198 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1 11866722 MOGQYPHPXALVET-QRQCRPRQSA-N 469.509 5.444 0 40 JKAB CCCc1nnc2sc(-c3cc(-c4ccccc4)nc4ccc(Br)cc34)nn12 12273739 BYKGUHZKJFMVCZ-UHFFFAOYSA-N 450.365 5.783 0 40 JKAB COc1cc(C(=O)Nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc(OC)c1OC 12418565 QLCMWBJFOYYIPX-UHFFFAOYSA-N 464.562 5.120 0 40 JKAB C[C@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 12681785 OKVYPSYPQOLUQU-ZDUSSCGKSA-N 467.645 5.432 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccco3)n2[C@@H]2CCCC[C@@H]2C)cc1 12788660 HMWVYAWWVBZFIN-LAUBAEHRSA-N 454.596 5.049 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 12807234 OUCKDROYTIJYPC-OAHLLOKOSA-N 488.491 5.604 0 40 JKAB O=C(COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)Nc1c(Cl)cc(Cl)cc1Cl 12823100 AEZIYDZPCXOKAG-UHFFFAOYSA-N 496.753 5.646 0 40 JKAB O=C(Nc1cc(I)ccc1C(F)(F)F)c1cc(Cl)ccc1Cl 12856785 OXWQBCGLLFUUEM-UHFFFAOYSA-N 460.020 5.869 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccccc2N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 12866842 LJXWWFZAHDEFLD-PMERELPUSA-N 492.579 5.784 0 40 JKAB biogenic COc1ccc(OCc2nnc(SCc3ccc(C(C)(C)C)cc3)n2-c2ccccc2F)cc1 13109746 FOVDRJLTTRDOSR-UHFFFAOYSA-N 477.605 6.584 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)[C@H](c3ccc(Cl)cc3)C(C)C)cc2)cc1C 13110193 HWIOZBGHLJVNEU-VWLOTQADSA-N 486.033 6.127 0 40 JKAB Cc1ccc(S(=O)(=O)NC[C@@H](Sc2nc3cc(Cl)ccc3s2)c2ccccc2)cc1 13150422 OTMPBCWZSFTIHR-OAQYLSRUSA-N 475.060 6.070 0 40 JKAB CCOc1cccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2cccc(OC)c2)c1 13502270 XUKVQJWKQAQAAS-MHZLTWQESA-N 487.600 5.326 0 40 JKAB CCC(=O)Nc1cc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)ccc1C 13502687 DNAOHQSJQZNOCB-UHFFFAOYSA-N 469.610 6.213 0 40 JKAB C/C(Cl)=C\CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1C 13582933 NFVHBVLQUSYLKW-UKTHLTGXSA-N 482.774 5.533 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2)c2cc(Cl)cc(Cl)c2)cc1 13671186 OIBZPWKHABUHPC-UHFFFAOYSA-N 491.440 5.246 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3F)ccc2C)c(C)c1 13674932 PYTBMDLRDCAWFK-UHFFFAOYSA-N 486.634 5.215 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](Sc1nnc(-c2ccc(C)c(C)c2)o1)c1ccccc1 14124254 ABNIAUFUXQCMNF-QHCPKHFHSA-N 459.571 6.224 0 40 JKAB COc1ccc2oc(-c3ccc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)cc3)nc2c1 14270625 JCHWOYNSGJKPPA-UHFFFAOYSA-N 451.935 5.213 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl 14272131 XYWWDOLHPJMXQF-UHFFFAOYSA-N 463.320 7.216 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc2oc(=O)ccc2c1 14276315 YJWVOLYJXCQSBO-QPJJXVBHSA-N 485.348 5.886 0 40 JKAB COc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1OC1CCCC1 15107248 PGEHWXURYFUHGT-GOSISDBHSA-N 463.555 5.917 0 40 JKAB CCCOc1ccc(OCCSc2nnc(-c3ccccc3OC)n2CCc2ccccc2)cc1 16044835 GQRIFYLLKCTHSN-UHFFFAOYSA-N 489.641 6.156 0 40 JKAB COc1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2F)cc1OC 16227422 CJIMVPLCOOQOPS-UHFFFAOYSA-N 474.370 5.517 0 40 JKAB S=C(Nc1ccc(Cl)cc1Cl)N1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1 16385094 FXJNJGBBEYLBLS-UHFFFAOYSA-N 494.300 6.012 0 40 JKAB O=C(c1ccc(Br)cc1)c1noc(-c2ccccc2)c1S(=O)(=O)c1ccccc1 16491791 RIZIGEJDKKHLSH-UHFFFAOYSA-N 468.328 5.168 0 40 JKAB COc1ccc(C=O)cc1CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccc(F)cc1 16844469 YUPHZOZGEUWKHO-UHFFFAOYSA-N 491.569 5.307 0 40 JKAB Cc1cc(C)cc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(Cl)cc3)no2)c1 16846512 HPEWCCWCDVFGLB-UHFFFAOYSA-N 459.980 5.560 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)C3CCCCC3)c2-c2nc3ccccc3s2)C1 17297173 FGYVYPZDXOAENH-UHFFFAOYSA-N 469.632 6.058 0 40 JKAB Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3cccc(-c4ccccc4)c3)C(=O)[C@H]2ON1c1ccccc1 18144561 XTKLUZXLKMVELW-PKTNWEFCSA-N 460.533 5.713 0 40 JKAB C[C@H](c1ccc2ccccc2c1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 19911984 JWVGWYBTUATLBK-CLYVBNDRSA-N 451.522 5.935 0 40 JKAB Cc1ccccc1N(CC(=O)N[C@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1 19933076 SYLKHSBQIZAPRK-XMMPIXPASA-N 450.604 5.094 0 40 JKAB CCOc1cc(C(=O)Nc2cc(-c3ccc(CO)o3)ccc2Cl)cc(OCC)c1OCC 20143416 QIASANAZBFXRCD-UHFFFAOYSA-N 459.926 5.541 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3)nc2c1 20342450 NUTRPQLVOKQMLK-KRWDZBQOSA-N 470.956 8.174 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 20454767 WNIJPWJHPHUBNB-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 20487592 FMFXGYIJDICBFS-OAQYLSRUSA-N 493.412 5.899 0 40 JKAB CCOc1ccccc1CNC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 20494920 JREUUFGQOWMHID-UHFFFAOYSA-N 480.630 5.029 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc5ccccc5o4)cc3)CC2)cc1 20528722 SNZGXMAPPXGCHQ-UHFFFAOYSA-N 453.542 5.210 0 40 JKAB O=C(NCCC1=CCCCC1)c1ccc2c(O)nc3c(-c4cccc(C(F)(F)F)c4)nnn3c2c1 21352097 FVQDFGLHNXUUEC-UHFFFAOYSA-N 481.478 5.289 0 40 JKAB Fc1ccccc1COc1ccc2ccccc2c1CNCCSc1nnnn1-c1ccccc1 22108004 ZIWVHBYQUDAQAK-UHFFFAOYSA-N 485.588 5.416 0 40 JKAB COc1ccc(-c2nn(Cn3nc(C)c(Cl)c3C)c(-c3ccc(OC)cc3)c2Cl)cc1 22563893 MIRAXSWTIWKZAA-UHFFFAOYSA-N 457.361 5.860 0 40 JKAB Cc1nc2cc(C(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2n1-c1ccccc1 25424592 UOSJAZAUCZIJFW-UHFFFAOYSA-N 469.419 5.028 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209103 YEDRENPOTGMSDY-UHFFFAOYSA-N 488.993 6.080 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3ccc(NC(=O)CC(C)C)cc3)CCCC2)c1 29789752 BXHXOWZTLCWPML-UHFFFAOYSA-N 456.608 5.013 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 31158041 RWNHLTKFBKYDOJ-PIMPREGSSA-N 488.709 5.177 0 40 JKAB biogenic,in-vitro COc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCc1cccc(F)c1 33629253 FDUCDFWKXQNJSR-UHFFFAOYSA-N 452.389 5.583 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 34720343 VZOWFJVHFQXCNS-QGZVFWFLSA-N 463.386 5.186 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)c1 35088375 DMYUBSSIZKVMLO-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1ccc(-c2noc(-c3c(NC(=O)c4cc(-c5ccccc5)on4)sc(C)c3C)n2)cc1 35671564 ZIFBOOJTQZMQQI-UHFFFAOYSA-N 456.527 6.298 0 40 JKAB O=C(Nc1sc2c(c1C(=O)OCc1coc(-c3cccs3)n1)CCCC2)c1cccnc1 40150414 AYEVJFWMBSCBGI-UHFFFAOYSA-N 465.556 5.348 0 40 JKAB Cc1ccc(C)c(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)c1 57486262 HMRHQDMVHWUHJU-UHFFFAOYSA-N 455.583 5.394 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2C)cc1C 59176316 PATRFNZCQPONOA-UHFFFAOYSA-N 489.439 5.121 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccc(S(=O)(=O)N4CCCCC4)cc3s2)c(C)c1 59417638 LMFIJISHWZNXED-UHFFFAOYSA-N 489.688 5.127 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Br)C1c3ccccc3C2(Cl)c2ccccc21 59418732 FODVPOQWJNVUQD-ISQHLFTMSA-N 464.746 5.196 0 40 JKAB O=C(Nc1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1)c1ccccc1Cl 59483383 RJQDPCSWRSBUAS-UHFFFAOYSA-N 487.049 8.084 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nc3ccsc3c2=O)cc1C 67689997 XEEXFWUFARAEQW-FQEVSTJZSA-N 491.682 5.353 0 40 JKAB COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)Nc2ccccc2)[C@H]3c2ccc(OC)cc2)cc1 83937591 GNBYKUGSHREUBX-UJCILZGLSA-N 467.569 6.532 0 40 JKAB C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc(C(=O)O)cc1)CC(=O)O3 85877572 PXLRZTWYETUUBN-ORHBMKTGSA-N 492.524 5.013 0 40 JKAB C[C@]1(C(=O)c2ccc(F)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)Oc1ccc(Br)cc1 100196157 FOCHYBGYINZYKW-ZPZUNKDASA-N 495.300 5.086 0 40 JKAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NCc5ccc(Cn6cccn6)cc5)(C4)C2)C3)cc1 102115842 POCGOEKGZXYIHO-WMHWHAQNSA-N 455.602 5.094 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ncnn4[C@H](c4cccc5ccccc45)C3=C(O)C2)c(OC)c1 102602051 BUUQXBNIZBVJKB-WGDIFIGCSA-N 452.514 5.514 0 40 JKAB COC(=O)c1ccc([C@@H]2C3=C(O)C[C@@H](c4cc(OC)ccc4OC)CC3=Nc3onc(C)c32)cc1 102722423 CKQBUWPVXAEVOD-XDHUDOTRSA-N 474.513 5.395 0 40 JKAB CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102749394 DIDRDADLVCXBRP-TWJOJJKGSA-N 490.531 5.064 0 40 JKAB C[C@]1(C(=O)c2ccc(F)cc2)[C@H]2c3ccccc3OC(=O)[C@]21C(=O)Oc1ccc(Br)cc1 103020932 FOCHYBGYINZYKW-NIJXNBFTSA-N 495.300 5.086 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 107043075 NSKNVDLCHIQGNO-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 216375529 TXDPXIJJXIIGDO-VWLOTQADSA-N 474.582 5.745 0 40 JKAB O=C(NCc1cccc2ccccc12)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 222857375 WXGDJVXKMTZCPU-NDEPHWFRSA-N 487.024 6.197 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc2ccccc12 223239474 OPLDQCKIBXJWBB-MOPGFXCFSA-N 497.433 5.313 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 223405976 ACMNDSBTQOIVIJ-VWLOTQADSA-N 479.020 5.112 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 223489715 SGVXSASPPQSVHQ-OAQYLSRUSA-N 483.867 6.302 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223491938 IYNVOQDBFCWUDF-HXUWFJFHSA-N 493.431 5.377 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 223627893 OFEJPYIAHLMKIK-QDPGVEIFSA-N 491.075 6.136 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)cc1 223826368 XGKYJDCMNZFJLF-FTJBHMTQSA-N 454.599 5.757 0 40 JKAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N2C[C@@H](C)C[C@@H](C)C2)c(Cl)c1 224146711 LAPQQLNWXYRLIQ-KQFOGTDGSA-N 494.108 6.216 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Br)c2)cc1 224211621 QFOCOMOXGYDQKE-DNQXCXABSA-N 489.442 6.120 0 40 JKAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1CSc1ccccc1 224324690 GKWYVDQLLZSQMM-UHFFFAOYSA-N 475.351 5.844 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 224366441 BMUPGRHNIXXGRR-SSEXGKCCSA-N 496.626 6.078 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 224395312 AROOQEMBWLQMOG-LJQANCHMSA-N 473.853 5.682 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(C2CCCCC2)c1C 224563977 ATONBOAZKRIEDJ-IZZNHLLZSA-N 460.647 6.191 0 40 JKAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1cccc2ccccc12 224634583 LBSRNSYAUFTYOG-UHFFFAOYSA-N 480.608 5.776 0 40 JKAB COc1cccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225136698 UQDWURDACATRGB-SANMLTNESA-N 497.010 5.195 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 225322901 IVTAPXPMVBENID-GDLZYMKVSA-N 486.656 6.037 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225331427 ICWDVKJRGSEIHQ-RBUKOAKNSA-N 491.503 6.556 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)ccc1C 225426966 LDRSVTGFCLFGBO-MUUNZHRXSA-N 491.075 6.056 0 40 JKAB Cc1ccccc1[C@H](C)NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 225463945 ARTSRSJLWROXKZ-NRFANRHFSA-N 450.604 5.069 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 225512372 HLRFGNGZCLMTNN-GBXCKJPGSA-N 459.030 5.530 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225546588 JEODESKVMDKGHH-NZQKXSOJSA-N 459.030 5.366 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225578070 VSZMXRXZLFVFIW-PWUYWRBVSA-N 470.657 6.239 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 225603242 XFAALBIYQGMPDE-GBXCKJPGSA-N 459.030 5.530 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225631351 DPVIDFGDALLANE-ZDUSSCGKSA-N 476.231 5.785 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)c1 225643627 GXEKNDSYMOYJQS-IZZNHLLZSA-N 473.646 5.145 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)ccc21 225714864 KDBKOBMXTOWCBP-UHFFFAOYSA-N 465.600 5.573 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225742374 DOMFREVDXSNFHV-FDDCHVKYSA-N 493.475 6.020 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225760365 NWIGNLGAWAFJET-MHZLTWQESA-N 477.048 5.603 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCc3nc(-c4cccs4)no3)c2)cc1 225827479 PTYOPBBGSOGXLS-UHFFFAOYSA-N 476.627 5.813 0 40 JKAB O=C(O)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21 257213792 CJBPEXVUSSAMOQ-UHFFFAOYSA-N 488.293 5.256 0 40 JKAB O=C(c1ccnc(Cc2ccccc2)c1)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257239407 HPDHXQPUXBJFLY-AREMUKBSSA-N 455.533 5.758 0 40 JKAB O=C(c1ccnc(Cc2ccccc2)c1)N1CCCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257239408 HPDHXQPUXBJFLY-SANMLTNESA-N 455.533 5.758 0 40 JKAB Cc1cc2ncn(CCC(=O)N3CCC[C@@H]3c3cccc(-n4ccnc4C(C)C)n3)c2cc1C 257293652 QQOFNQOMTBYUBT-HSZRJFAPSA-N 456.594 5.111 0 40 JKAB O=C(O)c1cccc(Cl)c1OCC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1F 257328385 XFJNNAITMPGEBE-UHFFFAOYSA-N 480.923 5.309 0 40 JKAB Cc1cccc(N(CCCC(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)S(C)(=O)=O)c1C 260805404 CLBUMVLJRINWGC-QHCPKHFHSA-N 484.662 5.193 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(F)cc2)cc1 260941168 RGHWZQGPVPFKDY-OAQYLSRUSA-N 468.594 5.132 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C 408561003 UFYAXBVQHOLSNC-UHFFFAOYSA-N 495.446 5.669 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccccc2C)cc1 408573492 BNLATMVRZHJPEN-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Cl)ccc1OCc1ccccc1Cl 408603674 CFPHLISYXOZMCX-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)sc2n1 408624920 VWQNZHTWBBMSRV-UHFFFAOYSA-N 453.420 5.963 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)cc1 408629451 BKZFODIAPJZDFQ-UHFFFAOYSA-N 485.005 5.099 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2cccc3ccccc23)cc1)Sc1nc2ccccc2[nH]1 408632388 FKRBPNYKXADSFU-XYGWBWBKSA-N 452.535 6.513 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)c(Cl)c1 408670008 WVLZJOBAUITZFC-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)c1C 408697015 DPSMUCJRWOMKKU-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1S(=O)(=O)N1CCCC1 408698738 SAOJBUWYVHABRU-UHFFFAOYSA-N 477.797 5.082 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccc(F)cc2)c(C)c1 408698898 SSHVZJPWFBOVBZ-UHFFFAOYSA-N 463.896 5.383 0 40 JKAB O=c1/c(=C/c2cn(CCSc3ccc(Cl)cc3)c3ccccc23)sc2nc3ccccc3n12 408767543 MGSXCOOGFXFZPS-IWIPYMOSSA-N 488.037 5.857 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S1 408810533 TWWOQVXUIXGGCY-UHFFFAOYSA-N 458.994 6.414 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccccc2OCc2cccc(Cl)c2)S1 408811233 AEJZWWFXTNCVNQ-UHFFFAOYSA-N 470.401 6.644 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2cc(C)ccc2C)cc1 409111187 BCUKKRHHUPMABT-UHFFFAOYSA-N 484.621 6.113 0 40 JKAB CCc1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 409112547 DWFQSQBMXHCGTJ-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2cccc(C)c2C)cc1 409112644 FTFULGTZOHSEQR-UHFFFAOYSA-N 450.604 5.371 0 40 JKAB Cc1cccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)c1C 409116472 LYYKKLZDVHUMRU-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB CCc1ccc(NCc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 409121362 UXACVBPOQSISNW-UHFFFAOYSA-N 495.244 7.518 0 40 JKAB CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1[C@H](C)NC(=O)c1ccccc1 409134411 ONCJAFFHAFDXCW-FQEVSTJZSA-N 497.709 5.375 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2ccc(C(C)C)cc2)cc1 409147440 WQMFFGUVQZNCBO-UHFFFAOYSA-N 471.022 5.284 0 40 JKAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)O[C@@H](C(=O)c1ccc(Cl)cc1)c1ccccc1 409181109 WQKYXNFICZKEPH-HSZRJFAPSA-N 472.324 5.741 0 40 JKAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)c4ccccc4)C3=O)o2)cc1 409224424 LIPUGNVMTGELJH-LFVJCYFKSA-N 489.549 5.823 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(OC)c2)C1=O 409238501 KSHWXDFZZZWRGD-XDHOZWIPSA-N 465.930 5.140 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)C1=O 409242425 UVRWOQMXKIOAEO-XDHOZWIPSA-N 489.391 5.221 0 40 JKAB Cc1cccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)c1C 409262132 CUCZKRBSBMFOMT-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1CC 409362819 SFAQLKKXJBNRMO-UHFFFAOYSA-N 485.407 5.767 0 40 JKAB O=C(CSc1nc2ccccc2c2nc(-c3cc4ccccc4o3)nn12)Nc1ccc(F)cc1 585157893 FHEWHTBDCLIRFC-UHFFFAOYSA-N 469.501 5.561 0 40 JKAB CCCCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(C(C)(C)C)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585265238 ZPNKZGTXKAGCND-LTMODKEVSA-N 496.644 6.560 0 40 JKAB Cc1c(C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)cc2)cccc1-c1ccc(OC(F)(F)F)cc1 643551881 NQJQSNFGFUCMEZ-ROUUACIJSA-N 484.518 6.427 0 40 JKAB CCN1CCCCN(C(=O)c2c(Cl)cccc2Cl)[C@@H](C(C)C)COc2ccccc2C1=O 643567178 VIWOQHYDWBSYGI-OAQYLSRUSA-N 477.432 5.795 0 40 JKAB CC(=O)O[C@@H]1CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@]2(C)[C@H]4CC[C@@H](C(C)C)[C@]4(C)CC[C@@]32C)C1(C)C 1077995406 MBVFYSHTXNMYNB-PTSNCSRNSA-N 468.766 8.596 0 40 JKAB biogenic O=C(CSc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)Nc1ccccc1 689269 LUGUPLPAQZUMMP-UHFFFAOYSA-N 465.582 5.763 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 875332 QKSDPTTWCKACQF-UHFFFAOYSA-N 461.562 5.383 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2c1 914495 MAQMNZZBDULYBL-UHFFFAOYSA-N 466.990 5.189 0 40 JKAB CCCCSc1ccc([C@@H](SCCN(CC)CC)c2cccc(Br)c2)cc1 1713955 OGKFFQNCNPBPNA-HSZRJFAPSA-N 466.554 7.506 0 40 JKAB O=C(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCc1ccccc1 1716226 YIRBVYWXBGXDBH-HTXNQAPBSA-N 450.534 6.601 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 2088133 CASPTIXRFJEWKU-AAEUAGOBSA-N 494.848 6.529 0 40 JKAB CC(C)CCSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2276781 JGZBIPGXOOLWEL-UHFFFAOYSA-N 498.696 6.503 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(C)cc2)cc1 2324928 BCHPQTXQMHVKBA-IBGZPJMESA-N 476.671 6.472 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2ccc(OC)cc2)cc1 2362083 ZUXZANYOGKQCJX-VWLOTQADSA-N 489.955 5.560 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2-c2ccc(Cl)cc2)cc1 2438366 SPRJASIKMKEPEU-UHFFFAOYSA-N 493.032 6.156 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2c3ccccc3C[C@H]2C)nc2cc(Cl)ccc2c1=O 2618454 JJYUCGZIRYTLMS-QGZVFWFLSA-N 476.001 5.417 0 40 JKAB Cc1cc(C(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)c(C)n1Cc1ccco1 2625703 ILVULQCJIVWRSK-UHFFFAOYSA-N 461.374 5.813 0 40 JKAB CC(C)[C@H](C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1 2650997 YBHQISUAZPSWAE-KRWDZBQOSA-N 471.070 6.138 0 40 JKAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2Cl)cc1 2717654 VDPMHOGCJQNMBD-HSZRJFAPSA-N 499.032 5.741 0 40 JKAB COc1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(C)cc3)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(C)cc1C 2962919 JJDKZFMUXGCCIS-OARDWFSCSA-N 487.625 5.420 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2-c2ccccc2)c(Cl)c1 3236659 QMYQMRREEOKVGQ-QFIPXVFZSA-N 492.988 5.472 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1N1CCC(Cc2ccccc2)CC1 3265566 LCOBUXMJEWUXLE-UHFFFAOYSA-N 493.028 6.287 0 40 JKAB CCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)c2ccc(C(C)C)cc2C(C)C)s1 3277346 QMTUYLOPJMSLNO-QGZVFWFLSA-N 469.676 7.291 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N(CC(C)C)CC(C)C)nc2-c2ccc(C)cc2)cc1 3312652 RENCJESSYAHYNV-UHFFFAOYSA-N 462.663 6.055 0 40 JKAB CCOc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2C2CCCCC2)cc1 3327743 YIPKWORRDJFOMI-UHFFFAOYSA-N 490.456 7.131 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)c1ccc2c(c1)-c1ccccc1C2 3345091 ITZGHFOYPPCGJW-UHFFFAOYSA-N 478.548 6.071 0 40 JKAB CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(OCC)cc1)c1ccccc12 3368507 ZBJFRYCSJCIRMY-UHFFFAOYSA-N 481.570 6.051 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)[C@H]1CC(=O)N(CCc2ccccc2)C1 3414288 ATWPTNCLQHZCTH-HNNXBMFYSA-N 460.386 5.147 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1 3655492 FPDKXLHTYFMOID-GOSISDBHSA-N 461.945 6.648 0 40 JKAB C[C@H](CCC(O)(CC[C@@H](C)CC(C)(C)C)C(=O)COC(=O)c1ccc(O)cc1)CC(C)(C)C 4887303 SHALQAZWLACCBM-NHCUHLMSSA-N 462.671 6.554 0 40 JKAB COc1ccc(/C=C2\N=C(SCC(=O)Nc3ccc(C)cc3)N(c3ccccc3)C2=O)cc1OC 6566041 HOEKWGPRLNUKOZ-JCMHNJIXSA-N 487.581 5.128 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)Cc3ccc(OC)cc3)sc3c2CCCCC3)cc1 8445645 BRDZBMMELSSINJ-UHFFFAOYSA-N 478.614 5.858 0 40 JKAB Clc1ccc(Cn2c(-c3ccc(Cl)nc3)nc3cc(Cl)c(Cl)cc32)c(Cl)c1 8733655 VNXZATAQIWQEIX-UHFFFAOYSA-N 457.575 7.414 0 40 JKAB COc1ccc(CN(CC[C@]2(c3ccc(C)cc3)CCOC(C)(C)C2)C(=O)c2ccco2)cc1 8740231 YNFWTQNBZFWAQA-LJAQVGFWSA-N 461.602 6.156 0 40 JKAB biogenic COc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 8755896 PELSYULCAUQJKO-SFHVURJKSA-N 461.949 5.298 0 40 JKAB COc1ccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8756110 XGWIOTMYHWGURM-HXUWFJFHSA-N 473.548 5.564 0 40 JKAB O=C(NC(=S)Nc1cccc(NC(=O)c2cccs2)c1)c1cccc(OCc2ccccc2)c1 8832963 OHBCLXSAMJJRBC-UHFFFAOYSA-N 487.606 5.706 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(Br)cc3C)cs2)cc1 8852986 XVCMQUOCVXMZNQ-UHFFFAOYSA-N 490.448 5.434 0 40 JKAB FC(F)(F)c1cccc(CN2CCC(c3cc(-c4ccc(Cl)cc4Cl)[nH]n3)CC2)c1 8855329 IDOVNQSYGBYHGV-UHFFFAOYSA-N 454.323 6.782 0 40 JKAB C[C@@H](Sc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)C(=O)N1CCCC1 8941342 DYSXIQPPCXZIQR-OAHLLOKOSA-N 464.978 5.708 0 40 JKAB COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 8952029 YCBSMEKEDOHEQI-QNLMDLTASA-N 470.738 7.178 0 40 JKAB biogenic COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2ccc(F)cc2)c1C 9059268 KBYVTHCKLQYCRY-UHFFFAOYSA-N 470.566 5.389 0 40 JKAB Clc1ccc(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)c(Cl)c1 9185453 FYTPHNXRQJYDDZ-HSZRJFAPSA-N 495.369 7.537 0 40 JKAB CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)c1 9194639 QNUTUHJIEHHHGD-UHFFFAOYSA-N 470.860 5.098 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc(C)c4)cc3)C2=O)cc1 9234303 ZYLQGWLWQAXPEO-BUVRLJJBSA-N 488.565 5.258 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2Cl)cc1 9237081 XWTCRPIINLJVJX-FCHUYYIVSA-N 492.004 5.395 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1C 9238328 DRESZPRJNMLXQV-YADHBBJMSA-N 459.550 5.099 0 40 JKAB COCc1c(C(=O)O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)oc2ccccc12 9283382 NCXVQXUVHFXKOJ-LLVKDONJSA-N 455.816 5.435 0 40 JKAB CCCSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 9335099 QNAFZDDNHCGLCI-UHFFFAOYSA-N 470.642 5.866 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cc(Br)cc23)cc1 9371783 XLDQOTOKJAFOJX-UHFFFAOYSA-N 481.777 6.887 0 40 JKAB O=C(CCSc1ccccc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2 9404062 YVUCRIUOYPFALQ-UHFFFAOYSA-N 450.654 7.025 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2ncnc3ccccc23)cc1 9414683 OCEZGJQYNBANRZ-OAQYLSRUSA-N 460.584 5.170 0 40 JKAB COc1ccc(-c2noc(CCCCCNC(=O)C(c3ccccc3)c3ccccc3)n2)cc1 9503990 SKGTZLMUADGWBA-UHFFFAOYSA-N 455.558 5.406 0 40 JKAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(C(F)(F)F)cc4)ncnc32)c(C)c1 9517750 ROMNIJFFBAXUDX-UHFFFAOYSA-N 457.481 5.182 0 40 JKAB CCCCCCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nc2ccccc2c1=O 9587948 JJQCMXLAWSUSOS-UHFFFAOYSA-N 480.590 5.336 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H](Sc1nnc(C2CC2)n1C1CC1)c1ccccc1 9589415 NSYQGJNUACMJPA-LJQANCHMSA-N 458.509 5.981 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1 9630823 SLNWELPEGUJLIS-UHFFFAOYSA-N 450.363 5.285 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1F 9671278 YXPGEDWJWUWSFE-UHFFFAOYSA-N 475.883 5.131 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1 9683450 JTQFWKDYWJBIIL-SFHVURJKSA-N 488.588 5.392 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)cc1 9694972 HZDOVOFVTKFSHU-UHFFFAOYSA-N 485.414 5.045 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccco3)s2)cc1 9794770 UPOMXHJBZBYYKR-QGZVFWFLSA-N 497.627 5.415 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1c2ccccc2OC[C@@H]1c1ccccc1 9814361 YKKFMUOFBPWVFD-HXUWFJFHSA-N 474.611 5.601 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(-c3cccs3)n2C2CC2)cs1)c1ccccc1F 9814699 ZDBANTBNCQAKDC-UHFFFAOYSA-N 471.608 5.914 0 40 JKAB COc1ccc2c(c1)-c1c(sn(-c3cc(C)ccc3C(=O)c3ccccc3)c1=S)C(C)(C)N2 9846880 NUDIJRQPDMIXMY-UHFFFAOYSA-N 472.635 7.144 0 40 JKAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@@H](C(C)(C)C)C3 9860913 OGQHANAFHPGZDO-OAHLLOKOSA-N 486.659 5.262 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)CC1 9892183 HQSBNAUDTXHNNW-UHFFFAOYSA-N 468.384 5.517 0 40 JKAB O=C(CCCSc1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 9910365 GOCOXZBJMKAANT-UHFFFAOYSA-N 455.004 6.833 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc(C)cc1 10059490 RUSSVCONPQADTA-UHFFFAOYSA-N 464.465 5.076 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](CC(=O)NCCc3ccccc3)c3ccc(C)cc3)[nH]2)cc1 10381808 NCTONIUJIUTTSM-DEOSSOPVSA-N 472.614 5.371 0 40 JKAB COc1cc(C(=O)Nc2cc(C)nn2-c2nc(-c3ccc(Cl)cc3)cs2)cc(OC)c1OC 12441828 XKXSEIMICMNNBB-UHFFFAOYSA-N 484.965 5.236 0 40 JKAB CCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1nc(-c2ccc(Cl)cc2Cl)cs1 12529486 GCXPXLFYAVIING-UHFFFAOYSA-N 475.228 7.872 0 40 JKAB COc1ccc(C2=NC[C@H](CSc3cc(-c4ccccc4)c4ccc(OC)cc4n3)S2)cc1 12531101 DHWWBQYRVMOOJQ-JOCHJYFZSA-N 472.635 6.573 0 40 JKAB COc1ccccc1/C=C1\CCC[C@@H]2C1=NN(C(=O)c1cccc(Cl)c1)[C@H]2c1ccccc1OC 12560020 VDVDHSGUWFAYPT-RWLLCUNQSA-N 486.999 6.794 0 40 JKAB COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1SC[C@@H]1CCCO1 12610335 GQGQUYFKVHKWBK-NRFANRHFSA-N 473.598 5.793 0 40 JKAB COc1ccccc1-n1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 12634683 XUOMZWCAYGINHA-UHFFFAOYSA-N 460.599 5.272 0 40 JKAB CCc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4ccc(C)cc4nc3s2)cc1 12635851 RGAHKTJLRFDMJR-UHFFFAOYSA-N 471.626 6.026 0 40 JKAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NCc3ccccc3)c2)cc1 12637016 FDDFQAGNENUVLD-UHFFFAOYSA-N 486.593 5.021 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 12656784 JKLISIRFYWXLQG-YUOZJKDKSA-N 458.727 7.314 0 40 JKAB biogenic COc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2[C@H](C)CCc2ccccc2)cc1 12661004 XEFNRHLMYBKBMA-FJUHDFOGSA-N 485.609 5.982 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1)c1sc2ccccc2c1Cl 12843170 SHILJMYQLAZMPN-UHFFFAOYSA-N 480.008 6.268 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1 12908653 ATDFVPIFLBJEFA-UHFFFAOYSA-N 491.707 7.333 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnc(-c2ccccc2Br)o1)c1ccccc1 12983959 XBHODWYYSPKDJD-IBGZPJMESA-N 484.350 6.110 0 40 JKAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3s2)c1 13014526 MDEGASVHUKGUGM-UHFFFAOYSA-N 457.964 5.027 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13097298 YMJXDVWJHQHPQG-CQSZACIVSA-N 487.934 7.088 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)N2CCc3ccccc32)n1CCc1ccccc1 13115895 XNMAVXSJBKQDQH-FQEVSTJZSA-N 484.625 5.266 0 40 JKAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C(=O)NCc1ccccc1 13134165 SXNUCIVSVHFOHR-INIZCTEOSA-N 467.660 5.249 0 40 JKAB O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)Nc1ccc(Cl)cc1Cl 13148479 KASGWPBCSLREJD-UHFFFAOYSA-N 462.836 6.354 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4Cl)=NN23)c(C(=O)O)c1OC 13551806 PJOCDTPEPTZTAT-DVECYGJZSA-N 464.905 5.298 0 40 JKAB CC[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716547 MVDHGHLLJGAYLV-GOSISDBHSA-N 462.921 5.159 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCOc1c(C)cccc1C 13893314 NIVRZVCGDRAQBD-UHFFFAOYSA-N 476.598 5.614 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc(Br)c1OC(=O)CC 13925112 PHJITZZDOPVIPH-YBEGLDIGSA-N 478.726 5.161 0 40 JKAB O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 13937365 SULUQFNWYKEPIQ-UHFFFAOYSA-N 486.833 6.257 0 40 JKAB CCCCC(=O)Nc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1 13944581 XZGAPGHCVUZOSX-MRXNPFEDSA-N 498.008 5.093 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1ccc(-c2nccs2)cc1)NCC1CCCCC1 14092655 SWTRGBMZJXKZGM-UHFFFAOYSA-N 465.644 5.851 0 40 JKAB CCOc1ccc2nc(N(Cc3ccccc3)C(=O)CCCN3C(=O)c4ccccc4C3=O)sc2c1 14181251 HCIQGLFRAGGVOI-UHFFFAOYSA-N 499.592 5.305 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1Cl 14356973 PZKGUTFHCRNKHV-PWAGRJGVSA-N 493.427 6.733 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)(C)C)cc2)cc1 14666320 BWTAXPOLHJZVGT-UHFFFAOYSA-N 482.602 5.201 0 40 JKAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 14900850 HOEWPJIGHQBDCB-MRXNPFEDSA-N 459.493 5.282 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1cccc2c(NC(=O)Nc3ccc(Cl)cc3)cccc12 16431584 FWVLPDZVTMFXGI-UHFFFAOYSA-N 465.340 7.435 0 40 JKAB CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccccc1F 16688724 GVDGOQMQFOUMOO-UHFFFAOYSA-N 497.408 6.380 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccc2ccccc2c1 16789444 LDLWYGQVBDROJW-UHFFFAOYSA-N 456.958 6.111 0 40 JKAB Cc1ccc2nc(-c3ccccc3)c(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)n2c1 17957390 IGLYFJSLLHORGW-UHFFFAOYSA-N 496.640 5.078 0 40 JKAB CCOc1ccc([C@H](CNC(=O)c2ccccc2Br)c2c[nH]c3ccccc23)cc1OC 18136620 WVUNCHQILHFEGJ-FQEVSTJZSA-N 493.401 5.900 0 40 JKAB CCn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nnc1-c1ccc(NC(C)=O)cc1 19929357 CVFRZOUHJCTQTG-UHFFFAOYSA-N 471.586 5.380 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 20110948 WRTSOHAOBRDPLH-QHCPKHFHSA-N 472.994 5.554 0 40 JKAB O=C(c1ccc(Br)cc1)N1C(=S)C(c2ccc(Br)cc2)=NC12CCCC2 20152294 KEWABYRPIJEIFJ-UHFFFAOYSA-N 492.236 5.754 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)c1 20412073 POUURWUHNRTUGD-UHFFFAOYSA-N 477.542 5.038 0 40 JKAB CCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cc(Cl)sc3Cl)sc2c1 20588108 DIQHHQRSCBDYSB-UHFFFAOYSA-N 484.474 5.596 0 40 JKAB O=C(CCc1c[nH]c2ccccc12)Nn1c(SCc2cccc(F)c2)nc2ccccc2c1=O 20643823 UJYFTJWNSHJQKR-UHFFFAOYSA-N 472.545 5.012 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2cc(OC)ccc2OC)cc1 20970195 CLCXASKMAGHQOC-AREMUKBSSA-N 468.557 5.544 0 40 JKAB CC(C)c1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)cc1 21117734 DWWPOIWXTJCZAF-UHFFFAOYSA-N 479.627 5.247 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc(Cl)c(OC)c(Cl)c2)CC1 21578075 KGTFAYJPCGJRDJ-UHFFFAOYSA-N 484.811 5.356 0 40 JKAB CC(=O)Nc1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1 22342231 MJCUIVMWBSGMAP-UHFFFAOYSA-N 466.588 5.003 0 40 JKAB CC(C)C[C@@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 22428363 RBMHQSGSTLTXHE-HSZRJFAPSA-N 471.022 5.439 0 40 JKAB COc1ccc(SCC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC 22518327 KIZUGMHWWOCANT-UHFFFAOYSA-N 478.614 5.984 0 40 JKAB CC[C@H](C)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 22534801 LDNRWOWMUBPZIV-GRNBYLDVSA-N 453.007 6.948 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)c3cc4ccccc4c(Br)c3OC)cc2s1 22818605 LYBKOZNYTFFLJB-UHFFFAOYSA-N 498.402 6.212 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 27516700 HDQWYECOEJDTDH-UHFFFAOYSA-N 493.632 6.239 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)c1ccc(OC(F)F)cc1 27525398 IIZSOKCQNFFUNR-UHFFFAOYSA-N 461.273 5.532 0 40 JKAB C[C@H](c1nnc(SCc2ccc(OC(F)(F)F)cc2)n1-c1ccc(Cl)cc1)N(C)C 28096779 YRBFNRDXKDWHKG-CYBMUJFWSA-N 456.921 5.734 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3cccc(C)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209263 LWXOVFWOYTVCLW-UHFFFAOYSA-N 478.639 6.376 0 40 JKAB CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1 32114451 QKVJCYKLXQVAMC-UHFFFAOYSA-N 486.391 5.430 0 40 JKAB CN1C/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c2nc3ccccc3c(C(=O)O)c2C1 32642163 DZASMKHAANMCEU-HMMYKYKNSA-N 490.538 5.911 0 40 JKAB COc1ccccc1Nc1nc2sc(C(=O)N3CCN(c4ccccc4)CC3)cc2s1 32926685 YCVWXMJLBWYWLH-UHFFFAOYSA-N 450.589 5.072 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4Cl)sc3c2)cc1 33000620 SUGSIIIXXDDVNP-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB O=c1ccn(-c2ccc(Cl)cc2)nc1-c1nc(-c2ccccc2OCc2ccccc2)no1 33300465 HHGPZYYVOFAVCJ-UHFFFAOYSA-N 456.889 5.182 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2cccc(O)c2)cc1OCc1ccccc1 33778248 CRPAUFHXRJTKKY-UHFFFAOYSA-N 489.309 5.227 0 40 JKAB O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S 35039747 SMYOUYRKKMZKOQ-UNOMPAQXSA-N 489.405 5.729 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](c6ccccc6)[C@@H](C5)[C@@H]4C3=O)cc2)cc1 35212960 KYYXOERTNPUFPG-SWOLCGDXSA-N 450.538 5.177 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(Cl)c1OCc1ccc(F)cc1 35387008 DKTFJBSZNCZGBV-VXLYETTFSA-N 498.894 5.552 0 40 JKAB Cc1ccc(-c2onc(C)c2C(=O)Nc2c(C(=O)Nc3cccc(C)c3)oc3ccccc23)cc1 35672303 XZURQVYDDXRBAQ-UHFFFAOYSA-N 465.509 6.518 0 40 JKAB Cc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)=NC2=O)ccc1F 40484946 WJSVFIOQLBJDCI-RPWUZVMVSA-N 486.572 5.312 0 40 JKAB COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3 43151225 JXDYOSVKVSQGJM-UHFFFAOYSA-N 457.372 5.139 0 40 JKAB investigational Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(CN4CCCCC4)cc3)ccc2C)cc1 44874259 ZTWPBTZMOWLWCH-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)no2)cc1 46086905 QPBHYUSESSGFGW-UHFFFAOYSA-N 494.598 5.599 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 57316160 QDFIDJYILUQADA-UHFFFAOYSA-N 486.656 7.330 0 40 JKAB CCCCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 57523064 DTRBDXAKADORQH-UHFFFAOYSA-N 466.994 5.576 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3cccc(Cl)c3C)nc3ccsc3c2=O)cc1 67689868 DBECKWVRAXCSJE-UHFFFAOYSA-N 486.018 5.208 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 72229917 MAAYUSUOEDYZDT-QHCPKHFHSA-N 472.755 7.241 0 40 JKAB COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 96335921 ICAGPVWVAFTKIV-OFNKIYASSA-N 482.319 5.640 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/CCC(=O)O)c2nc3ccccc3s2)cc1C 96767664 NUSJYDGPLOMSIS-XLNRJJMWSA-N 479.605 7.171 0 40 JKAB COc1ccc(Cn2c(SCc3cc(C)ccc3C)nc3cc(OC)c(OC)cc3c2=N)cc1 100330770 MJUUNVIXFDMFRG-UHFFFAOYSA-N 475.614 5.499 0 40 JKAB O=C(COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]3CC[C@H](C3)[C@H]12)Nc1ccc(Cl)cc1 100972421 BWWBGYHILIMMNK-QFJNBYIFSA-N 499.057 5.760 0 40 JKAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NCc5ccccc5Cn5ccnc5)(C4)C2)C3)cc1 102571088 REELGGPSSAUFMQ-RGHCOQMCSA-N 455.602 5.094 0 40 JKAB CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1cc(OC)c(OC)cc1OC 102706447 BYUHXETVNIOFPF-AREMUKBSSA-N 464.562 5.915 0 40 JKAB C[C@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SC[C@H](O)c1ccccc1 102891164 MZFWZNQBKZTBII-XKCAEOMCSA-N 467.610 5.819 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103031954 FHQORNPWKGNRHM-XJYXKXMRSA-N 488.653 5.560 0 40 JKAB O=C(O)/C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 136044760 WHZXTVOEGZRRJM-OWOJBTEDSA-N 458.092 5.299 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C2=O)c1 214592145 PYURCLBQZNNCFQ-UDWIEESQSA-N 454.345 6.254 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222501771 AFEGTLHASYDFFK-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 222995723 GCBGHJGUYFKCFJ-XZOQPEGZSA-N 455.027 5.070 0 40 JKAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C)cc2Br)o1 223029841 QBYMBWNSPVVNGV-LEWJYISDSA-N 472.408 5.031 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223069314 OBPRGAVWTRVAEX-NHCUHLMSSA-N 460.024 5.488 0 40 JKAB C[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc2c(c1)CCC2 223154689 LMHYWUZRWQMFMM-HMILPKGGSA-N 456.611 5.441 0 40 JKAB CC(C)c1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccccc2)cc1 223159408 AGWABGMUHAHYNI-NRFANRHFSA-N 476.642 5.371 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223272047 BMRSDYDAEWOIKG-NRFANRHFSA-N 465.421 5.223 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223345159 YDDDPJCHPJAOON-JOCHJYFZSA-N 479.448 5.875 0 40 JKAB CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223388220 KKFNNWWOSMJMHN-XMMPIXPASA-N 471.384 5.278 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 223427626 RXTVHJBFUVKJBI-CUNXSJBXSA-N 460.593 5.231 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1C 223448185 SHRLATROBFLGDN-RTBURBONSA-N 497.488 5.338 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 223486215 ABCLQFXHIFXAIU-HHHXNRCGSA-N 484.571 5.134 0 40 JKAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 223518099 SGUIRBVGVFODCM-SFHVURJKSA-N 465.034 5.088 0 40 JKAB Cc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 223832210 JUOFUKQRWQUGBY-UHFFFAOYSA-N 491.440 5.164 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)ccc1NC(=O)C(C)C 224087746 YFUBNBBIOSDRBO-ZEQRLZLVSA-N 461.635 5.117 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccc(Cl)c(C)c1 224206793 SBOQFKKZYUSGAP-UHFFFAOYSA-N 473.956 7.281 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 224216881 NLZJNMQXLFPQKZ-KRWDZBQOSA-N 491.440 5.629 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224226505 FYIMQCZCCJWIGC-IZZNHLLZSA-N 453.615 5.429 0 40 JKAB CN(c1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1)S(=O)(=O)c1cccs1 224237335 RYPUBCNMKKZVTM-UHFFFAOYSA-N 462.552 5.725 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 224457832 JTEQKQHJPWWBFG-RUZDIDTESA-N 499.001 5.716 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1cccc(C)c1 224462187 LUEJXEUYCRMXOQ-UHFFFAOYSA-N 455.938 5.896 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)c1 224524255 PKMRVDKQTOUAJG-RPBOFIJWSA-N 458.587 5.327 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)ccc1C 224605853 BOSCZVIDYQIMIS-MUUNZHRXSA-N 472.629 5.021 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224788615 WGRIOUAKPACYKB-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Br)s1 224859529 FCZJMPSPEHDKGD-DLBZAZTESA-N 466.813 5.442 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 224875347 DZCLGWDUXCNPIW-INIZCTEOSA-N 465.396 5.541 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 224942591 MVONXFBCXFFLEV-VWLOTQADSA-N 454.680 5.159 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1C 225153295 NZJOSRJDJIZOFQ-NSOVKSMOSA-N 495.652 6.015 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1C 225154786 RLLKLHWRUIOXDW-RPWUZVMVSA-N 461.635 5.472 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(OC)cc1 225336398 UYYLJDIEMYERQZ-MUUNZHRXSA-N 472.629 5.103 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C 225489298 PXBAVRXHFWXUEP-SANMLTNESA-N 476.592 5.069 0 40 JKAB Fc1ccccc1CSCCCNC(=S)Nc1ccc(CSc2ccccc2)cc1 225612247 CKAWCMSZAGMHJB-UHFFFAOYSA-N 456.677 6.728 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225683101 WEJPFCCMWRVBQJ-QGZVFWFLSA-N 467.462 5.211 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225968569 DRHHWJQVPUYSDB-HXUWFJFHSA-N 484.689 5.152 0 40 JKAB CCOc1cc(-c2nnc(N)o2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 226325643 VHUFGGYKLHWGBY-UHFFFAOYSA-N 459.127 5.366 0 40 JKAB COc1cc(/C=C/c2nnc(N)o2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 226338648 BJKISKARYFWDLX-HWKANZROSA-N 471.138 5.479 0 40 JKAB COc1ccc(C(=O)n2c(N)c(C(=O)Nc3ccc(Cl)cc3Cl)c3ccccc32)cc1OC 226819822 VNSNIFJXEKKVBB-UHFFFAOYSA-N 484.339 5.488 0 40 JKAB CCOc1ccc(O[C@@H](C)C(=O)NC[C@H]2CC[C@H](c3ncc(Cl)cc3-c3ccncc3)CC2)cc1 253530823 ZIMKFRKGNOEGHO-ONTIZHBOSA-N 494.035 6.053 0 40 JKAB O=C(c1ccc(Cc2ccccc2)nc1)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257222096 DRWYFGOACVHPRV-HSZRJFAPSA-N 471.988 5.924 0 40 JKAB COc1cc(Br)cc([C@@H]2C[C@](C)(NC(=O)C(C)C)[C@H]3CC[C@H](C)C[C@@H]3O2)c1OC 257269799 MRKCGPRJOVZGKL-NOHKJHHESA-N 468.432 5.263 0 40 JKAB CC(C)CC(=O)N1CCN(C(=O)c2ccccc2Nc2ccccc2)C[C@@H](Cc2ccccn2)C1 257311176 UIHHKQZRVUBXFE-QHCPKHFHSA-N 470.617 5.015 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2cc(Cl)ccc2C)cc1 260926383 ISOASGCBZSQGAF-JOCHJYFZSA-N 499.076 5.955 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)cc(Br)c1OC(C)C 408556415 KKULQGUPKCZVMC-UHFFFAOYSA-N 477.624 6.663 0 40 JKAB CCc1nnc(S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)O)o1 408633253 XGINREFWDJZHBR-ZDLGFXPLSA-N 481.357 5.744 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)ccc1OCc1ccc(Cl)cc1 408634393 QPRSKRNPGYGGLT-XKZIYDEJSA-N 467.930 6.287 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)ccc1OC(C)C 408634480 VCNJFIGDYLMWEX-FBHDLOMBSA-N 486.546 5.158 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(Cl)cc3Cl)C(=O)O)n[nH]2)c1 408634708 WSIBHBARDPZMHK-APSNUPSMSA-N 452.319 5.014 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cccc(Cl)c3C)cc2)c1 408644842 HUMFWHGTEVURRW-UHFFFAOYSA-N 494.975 5.958 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cc(Cl)ccc3C)cc2)c1 408648211 WBQCVYTVEAIGHO-UHFFFAOYSA-N 494.975 5.958 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1C 408672957 PPJGVDKGQJHIRG-RAWLKHAVSA-N 498.582 5.952 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(F)cc2)c1C 408697031 DUFYQWMLXSDVRJ-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Br)cc3)n2)c1 408698378 NAXYNUJTDGLMRF-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cc(C)ccc4C)sc3c2)cc1 408751019 VLPNNTTVJOBXFC-UHFFFAOYSA-N 461.612 6.205 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)c1ccc(C2CCCCC2)cc1 408869963 UQHLPZXHPSDBIU-UHFFFAOYSA-N 477.413 6.978 0 40 JKAB CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OC(=O)c1cccc2ccccc12 408891751 USYLCLVMSQZZEU-UNOMPAQXSA-N 497.370 5.359 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1 409098448 PYHAZSKSJOCBHG-UHFFFAOYSA-N 477.033 6.113 0 40 JKAB COc1cc(CNc2ccccc2C)cc(Br)c1OCc1ccc(Br)cc1 409111207 BJMQCMLLVNDLSN-UHFFFAOYSA-N 491.223 6.720 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(Br)c1OCc1cccc(Cl)c1 409112986 HNOWIWASTFDPPO-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409122391 XSYPIQSZWRJWEZ-UHFFFAOYSA-N 479.001 5.944 0 40 JKAB COc1ccccc1OCCCn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21 409136535 XECCQTYAAWZLFV-ITYLOYPMSA-N 484.577 6.360 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)o2)cc1 409173351 PHGCMELHLXLYHD-CIAFOILYSA-N 480.929 5.478 0 40 JKAB COc1ccc(C(=O)[C@@H](OC(=O)c2cc(Cl)c(NC(C)=O)cc2OC)c2ccccc2)cc1 409177052 BTQFWLTWDQUVSK-DEOSSOPVSA-N 467.905 5.097 0 40 JKAB Cc1ccc(NCc2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1 409180994 XMJQHGCLYKMJNI-NDEPHWFRSA-N 469.968 7.042 0 40 JKAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O 409182867 OYDJKKUSSQJBTL-PZUDMAOCSA-N 458.967 5.501 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)ccc1OCc1cccc(C)c1 409200700 JVDRHOVTSOYJDP-NLKUQUHMSA-N 483.586 5.351 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C(=O)N1Cc1ccccc1 409242616 XBLGPLZJKPVTDP-CIAFOILYSA-N 487.770 6.319 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)c1 409359613 PBIQRSDZDZVWFF-UHFFFAOYSA-N 486.597 5.540 0 40 JKAB CCCCc1ccc(S(=O)(=O)NC(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)cc2)O3)cc1 585267103 HSRIQMSSWYFJJM-MHZLTWQESA-N 498.044 5.738 0 40 JKAB CCCCC(=O)N1CCCCCCN(CC)C(=O)c2ccccc2OC[C@H]1Cc1ccccc1 643560892 GTILVEMRSFOKSQ-RUZDIDTESA-N 464.650 5.732 0 40 JKAB COc1cccc(C(=O)N2CCCCCCN(Cc3ccc(Cl)cc3)Cc3ccccc32)c1 643562968 AVGBGMUFUPUIGC-UHFFFAOYSA-N 463.021 6.572 0 40 JKAB c1ccc(C(c2ccccc2)c2cccc(C3=N[C@H](c4ccccc4)[C@H](c4ccccc4)O3)n2)cc1 1988187883 XCZOZINDRTXEEQ-ZWXJPIIXSA-N 466.584 7.521 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3cccc(C(F)(F)F)c3)CCCC[C@H]12 2037980772 IAZUVCXTMSZCID-JWQCQUIFSA-N 490.566 5.390 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC(=O)CSCc1ccccc1 2049252056 HXLUCEVTSDTSOS-HHPIGQHSSA-N 455.708 5.808 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)Nc1ccc(Br)cc1 705365 MBIMAODQNXWCOA-UHFFFAOYSA-N 498.427 6.042 0 40 JKAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)cc4F)c3N2)c1 884267 DFKJWTZKSFNLQF-MSOLQXFVSA-N 452.383 5.083 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)cc1 892439 PFMXGPMRTODIHU-UHFFFAOYSA-N 463.994 5.572 0 40 JKAB COc1ccc(CN(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c2ccc(F)cc2)cc1 929837 XWDURSCZOSVLHB-UHFFFAOYSA-N 499.571 5.289 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)c1 1012766 GQGXUNDRXDFRJB-UYRXBGFRSA-N 450.541 5.414 0 40 JKAB CC(C)(C)c1ccc(C(=O)N(Cc2cccnc2)Cc2cc3cc4c(cc3nc2Cl)OCO4)cc1 1367949 PHYCJUHNXATVMK-UHFFFAOYSA-N 487.987 6.152 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374481 IVVIDKZFZTYQBV-VWLOTQADSA-N 488.636 5.130 0 40 JKAB COc1ccccc1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1378283 HDYMDZHJNBJADJ-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB CCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)nc1Oc1cccc(C(F)(F)F)c1 1392119 SRCNHSVMKQIVJI-UHFFFAOYSA-N 457.330 5.545 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCOc1ccc(Br)cc1 1905437 YEKIPSBKCJMHIC-UHFFFAOYSA-N 469.766 5.949 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3sc(C)c(-c4ccccc4)c3c(=O)n2-c2ccccc2)c1 1927643 OPAZSXOUBPLNEU-UHFFFAOYSA-N 497.645 6.462 0 40 JKAB Cc1cc(Br)ccc1N1COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C1 2120080 HIDULPHZIAKPRT-UHFFFAOYSA-N 476.370 6.120 0 40 JKAB biogenic COc1ccc(-c2nc(C(=O)NCCc3c[nH]c4ccccc34)cc3c2[nH]c2ccccc23)cc1 2131028 OZKCNZUQDRAMMU-UHFFFAOYSA-N 460.537 5.846 0 40 JKAB biogenic CCCc1nc2sc3c(SCC(=O)N[C@H](C)Cc4ccccc4)ncnc3c2c2c1CCCC2 2247557 HEKHNCMUYYHLCN-QGZVFWFLSA-N 490.698 5.910 0 40 JKAB O[C@@H](CN1CCCCC1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2292372 KYVZWQPTHIXSGT-MHZLTWQESA-N 460.621 6.975 0 40 JKAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(SCc5ccccc5)ncnc4c23)CO1 2295819 AAERPSABLDHQFY-UHFFFAOYSA-N 459.596 6.643 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(C)cc1 2347397 PBCMWEOVZJSUMJ-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2376396 IOECPONCGAEHDG-UHFFFAOYSA-N 480.033 5.682 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Br)c1)N(CCCOC(C)C)C3=O 2401904 GMDZXPBIZFYULC-NRFANRHFSA-N 470.363 5.224 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12 2421462 WUAOXYUXAKLWJD-HXUWFJFHSA-N 463.585 5.161 0 40 JKAB Cc1ccc(-n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1C 2422562 AOXBCDAYNGWXHF-HXUWFJFHSA-N 463.585 5.524 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccc(OC)cc2)cc1 2450527 DNCXTKRTKVDHFC-UHFFFAOYSA-N 474.586 5.381 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)NCCC1=CCCCC1 2625549 ZZRGBMKEVSAELH-KRWDZBQOSA-N 451.567 5.012 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)c1C 2627022 PPESBZAKMXALBC-UHFFFAOYSA-N 473.602 5.575 0 40 JKAB C[C@@H](OC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)C(=O)c1ccc(C(C)(C)C)cc1 2637748 FERHZOKQUUUQMJ-UPMNJHNBSA-N 464.964 7.132 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccc2)c1 2684606 XQCQCBVJQUJJKX-UHFFFAOYSA-N 468.504 5.992 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(Cl)cc2)cc1 2720917 DGPIYMYCRPNXMN-UHFFFAOYSA-N 490.972 5.260 0 40 JKAB O=C(Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 3047509 YDBJEFLNKVIEFX-UHFFFAOYSA-N 488.918 7.210 0 40 JKAB CCOc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)cc2)cc1 3220897 WDOUXFYAEVNDNQ-UHFFFAOYSA-N 490.581 5.081 0 40 JKAB CCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl 3273323 RSZVMGGQCCKPLV-UHFFFAOYSA-N 456.995 5.284 0 40 JKAB Cc1ccc(Nc2nc(CSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3F)cs2)cc1 3293087 FGEKVSQZVWDOHI-UHFFFAOYSA-N 492.576 6.465 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1ccncc1 3301328 OFNMAWZFRRGBHJ-DNVCBOLYSA-N 456.015 5.078 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)c(C)c1 3308484 CNHAOAAAOUKPBP-UHFFFAOYSA-N 477.033 6.303 0 40 JKAB CC[C@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)s2)cc1 3328385 BARVEMQJXBFKFD-AWEZNQCLSA-N 473.023 6.403 0 40 JKAB COc1ccc(CCC(=O)N(c2nc(-c3ccc(C)cc3)cs2)c2ccccc2OC)cc1OC 3344359 ZISLTUXAGARDKL-UHFFFAOYSA-N 488.609 6.442 0 40 JKAB CCOc1ccc(N2C[C@H](C(=O)N(c3ccc(CC)cc3)c3nc4ccccc4s3)CC2=O)cc1 3356485 BSQYJRHBRZGHGO-HXUWFJFHSA-N 485.609 5.975 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N1CCCc2ccccc21 3427662 FBKKUJBAZHAIOS-LJQANCHMSA-N 488.588 5.445 0 40 JKAB COc1ccc(Cl)cc1C(=O)OCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3441655 BQWWPCSGYMSKGQ-UHFFFAOYSA-N 453.325 6.212 0 40 JKAB COc1cc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)ccc1OCc1ccccc1 3628477 XEZKDDUNDSVPMS-NDEPHWFRSA-N 486.593 5.589 0 40 JKAB O=S1(=O)c2ccccc2N[C@H](c2ccccc2OCc2ccccc2)N1Cc1ccccc1 3633503 LWWNPLJXJDWRPH-MHZLTWQESA-N 456.567 5.581 0 40 JKAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccccc4OCCC)c(=O)n3n2)cc1 3651017 VQQJCBDWCMZOAL-NKFKGCMQSA-N 463.603 5.114 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1F 3662887 JEWZCHHIOUHKTC-BKUYFWCQSA-N 489.012 5.847 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OC(C)C 3769230 PIQDKGSQTKCWSK-VXLYETTFSA-N 452.359 6.026 0 40 JKAB Cc1cccc(C)c1NC(=O)C1(N(C(=O)c2ccccn2)c2ccc(N(C)C)cc2)CCCCC1 4017384 UEPCWZXYHFMHJU-UHFFFAOYSA-N 470.617 5.753 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)cc1 4082389 MDQXKELNEOBOLJ-UHFFFAOYSA-N 466.006 6.017 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3cccc(-n4cccc4)c3)c3cc(Cl)ccc32)cc1 4123146 FQUUSSMOYNRZQZ-MUUNZHRXSA-N 470.956 5.447 0 40 JKAB Cc1ccc2ccccc2c1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N 6442083 MGHGHLUBASELOJ-UHFFFAOYSA-N 485.612 7.926 0 40 JKAB O=C(CSc1nnc(CNc2cc(Cl)ccc2Cl)n1-c1ccccc1)NCc1ccccc1 6446209 BGNAEPVTZSOGAU-UHFFFAOYSA-N 498.439 5.595 0 40 JKAB c1ccc2c(c1)-c1ccccc1[C@@H]1[C@@H](c3ccc4ccccc4c3)[C@H](c3ccc4ccccc4c3)[C@@H]21 8383903 QYLYTMLNMITGTH-CLLHQPRTSA-N 458.604 9.422 0 40 JKAB COc1ccc(OC)c(-c2cc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)no2)c1 8592789 IJUSSEFVNUCAMI-UHFFFAOYSA-N 473.316 5.163 0 40 JKAB CCc1ccc(NCc2cc3cc(OC)c(OC)cc3n(CC(=O)Nc3cc(C)ccc3C)c2=O)cc1 8594230 COECGDQMTAITTF-UHFFFAOYSA-N 499.611 5.449 0 40 JKAB C[C@H]1CCc2c(sc3nc([C@@H](C)Sc4nc5sc6c(c5c(=O)[nH]4)CCCC6)[nH]c(=O)c23)C1 8640448 WVCMREANQRFKNP-WDEREUQCSA-N 484.672 5.140 0 40 JKAB CCOc1ccc(-c2csc(N3N=C(c4cccc5ccccc45)C[C@]3(O)C(F)(F)F)n2)cc1 8711440 HGOGPYIWWSKXEO-DEOSSOPVSA-N 483.515 6.227 0 40 JKAB COc1ccc(/C=C/C2=NN(c3nc(-c4ccc(F)cc4)cs3)[C@@](O)(C(F)(F)F)C2)cc1 8754091 KNZLPCKSGUOLNU-ZEOAKLJRSA-N 463.456 5.488 0 40 JKAB COc1ccccc1CNC(=O)c1c(N)n(-c2ccc(C(F)(F)F)cc2)c2nc3ccccc3nc12 8871062 DPQLVGAKZWZLCG-UHFFFAOYSA-N 491.473 5.113 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(Cl)cc3)CC2=O)c1 8871402 BNEIKYFBILSTOL-IBGZPJMESA-N 475.976 5.688 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2C(N)=O)C1 8901429 UCFKVTLXWDCZQK-BIPYJSMBSA-N 475.397 6.191 0 40 JKAB CCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccc(-c4ccccc4)cc3)c2n1 8949868 IFMXVIQTTGJUED-UHFFFAOYSA-N 486.645 5.026 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 9059064 RZNJGIWXVRFRTN-GOSISDBHSA-N 454.555 5.528 0 40 JKAB CCCNC(=O)[C@H](C)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12 9095161 KPXJDTYMIFBMJD-PPHZAIPVSA-N 451.570 5.603 0 40 JKAB COc1cccc(-c2nc3c(c(SCc4cc(C)ccc4C)n2)Cc2c(CO)cnc(C)c2O3)c1 9116485 CYGFXPXKWFVBAO-UHFFFAOYSA-N 485.609 5.954 0 40 JKAB COc1ccccc1CNC(=O)CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1 9128119 VMALCVROHAYREE-UHFFFAOYSA-N 472.444 5.387 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)c1 9216121 RPMPNPZWHJBGFS-GOSISDBHSA-N 483.343 5.161 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)c(C)c2)cc1 9238176 RRXAKDPOHJOOOF-GOTSBHOMSA-N 455.587 5.268 0 40 JKAB CCC1=Nc2ccccc2N=C(NC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccccc1 9305059 BDEMIFZTWQRPOY-DEOSSOPVSA-N 457.530 5.452 0 40 JKAB COc1cccc(-c2nc(Oc3ccc4ccccc4c3Br)c3ccccc3n2)c1O 9344637 OKFXWXOXVDFYID-UHFFFAOYSA-N 473.326 6.719 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)c1ccc2ccccc2c1 9391216 VPGGOMYLMIIZOI-AREMUKBSSA-N 471.582 5.403 0 40 JKAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(-c2ccncc2)nc2ccccc12 9441733 HLWVVAHRMUIALC-UHFFFAOYSA-N 460.541 5.534 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)o1 9512204 FXSKKZCGNTXMLE-UHFFFAOYSA-N 466.485 5.378 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCCC3)N=C2c2ccc(Br)cc2)cc1 9599313 XEWFQMJOTRJDNQ-UHFFFAOYSA-N 456.409 5.601 0 40 JKAB COc1cc2c(cc1OC)[C@H]1CCCC[C@@H]1O[C@@H]2c1ccc(OCc2ccccc2)c(OC)c1 9614374 PQXALHVYEZOXGK-ATJNGWRESA-N 460.570 6.437 0 40 JKAB C[C@@H](NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F)c1ccccc1 9781129 WVCYMMICQFYOKM-JLZZUVOBSA-N 466.866 5.827 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)Nc1ccnn1C1CCCC1 9818281 SJVZTPZIEJQSCH-UHFFFAOYSA-N 476.581 5.175 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)N4CCCc5ccccc54)n2)Cc2ccccc2O3)cc1 9859697 OZOXVCALNXQEBV-UHFFFAOYSA-N 479.605 6.220 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)o2)cc1 9865596 KJDFPNWAYDNYJP-KRWDZBQOSA-N 450.589 5.153 0 40 JKAB O=C(CSCCCOc1ccccc1)Nc1ccc(Br)cc1Br 9882685 ZODPZCAJRRGTEZ-UHFFFAOYSA-N 459.203 5.352 0 40 JKAB O=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1ccc(Cl)cc1C(F)(F)F 9883653 VVJHXILEQBNBLK-UHFFFAOYSA-N 452.281 5.676 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)o1 9909594 SLVFBEPCRSNJTR-HNNXBMFYSA-N 498.605 5.457 0 40 JKAB C[C@@H](Nc1nc(N2CCN(c3ccccc3)CC2)nc2ccccc12)C12CC3CC(CC(C3)C1)C2 9971892 WQXSTMHWNQLRAN-GSSZYLCVSA-N 467.661 5.973 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@H](c1ccccc1)N2 10004095 ZGXAJTSWRODLIW-ZIIOBXJTSA-N 452.554 5.642 0 40 JKAB Cc1ccc2sc(N(Cc3ccncc3)C(=O)c3ccc(S(=O)(=O)C(C)C)cc3)nc2c1C 10254412 NHHHWGQUNMAXNS-UHFFFAOYSA-N 479.627 5.337 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2cc(C(F)(F)F)ccc21 12506069 BPBRBBWJGFMWQM-UHFFFAOYSA-N 464.513 5.544 0 40 JKAB CCCCc1ccc(N(C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3s2)cc1 12549124 CXHCTTRIISMYCR-UHFFFAOYSA-N 476.598 6.643 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1nc(-c2ccccn2)cs1 12572537 IPNKRXJHMYAHDR-VAWYXSNFSA-N 450.527 5.105 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2 12644261 MDWRWBGEUWPXCH-UHFFFAOYSA-N 484.961 5.369 0 40 JKAB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)Nc4ccccc4Oc4ccccc4)c23)C1 12833698 NPARYPJBDHHCIY-MRXNPFEDSA-N 461.612 6.339 0 40 JKAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)c1nnc(-c2cccs2)o1 12983504 TWSYOFWVDKBOCH-GXTWGEPZSA-N 474.995 5.194 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)nnc1-c1ccoc1C 13013120 CTKGHYORJHIZBJ-UHFFFAOYSA-N 468.966 6.043 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2F)cc1 13025485 DZCCGJXIWXRTII-XMMPIXPASA-N 450.510 5.264 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cn1nc(-c3ccc(C)cc3)n(C)c1=S)CC2 13071695 XICXFVGKSRGZET-SANMLTNESA-N 486.641 5.549 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 13074576 SFCVYWKJHDBDHQ-UHFFFAOYSA-N 491.551 5.137 0 40 JKAB CN(C)c1ccc([C@H](CNc2cnn(Cc3ccccc3)c(=O)c2Cl)c2c[nH]c3ccccc23)cc1 13097153 RXBMAFPYHQAYRF-DEOSSOPVSA-N 498.030 5.736 0 40 JKAB COc1ccc(-c2nc(C)c(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)s2)cc1OC 13117327 QGRJVAWKTIAQJK-UHFFFAOYSA-N 489.601 5.373 0 40 JKAB CCOc1ccc(OCCOC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 13133901 MKCGMKQPWCRWKE-WOJGMQOQSA-N 484.552 5.582 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(F)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 13514394 YWRRRMYWOCZNJL-UHFFFAOYSA-N 496.629 6.129 0 40 JKAB O=C(Nc1ccc(C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)cc1)c1cccc(F)c1 13602094 JKICJJSMNXGFDE-UHFFFAOYSA-N 456.448 5.700 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCc5ccc(Cl)cc5)nnc4c23)CO1 13660832 IVTJDFYAEOOPBJ-OAQYLSRUSA-N 477.080 6.248 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2CC)cc1 13871605 CYPLVVGQDKIWHX-MRXNPFEDSA-N 459.015 5.693 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OCc1ccc(Cl)cc1 13925177 RBAIQHYAQPOLEW-BKUYFWCQSA-N 468.336 6.316 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1 14396422 RNXQFMARGVJZRZ-UHFFFAOYSA-N 468.644 5.640 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)/C=C/c3ccc(Cl)cc3)c2)c1C 14405478 ILHJFPXPNQJZAF-SDNWHVSQSA-N 450.970 5.858 0 40 JKAB COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Br)c(C(C)C)cc3-c3[nH]c4ccccc4c3[C@H]21 15021833 GEBHRPDLIGCDSK-ZRJLEYOISA-N 480.446 7.439 0 40 JKAB CCOc1ccc(CCn2c(C)c(C)c3c2ncn2nc(-c4ccccc4)nc32)cc1OCC 15842377 WRVDQUKNSGHQPW-UHFFFAOYSA-N 455.562 5.403 0 40 JKAB Fc1ccccc1CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 16449526 JRJHCXSHKYEGKJ-UHFFFAOYSA-N 483.208 6.806 0 40 JKAB CCOc1cc(CNCc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1 16688447 SWHXUVWRNOFYNR-UHFFFAOYSA-N 478.789 6.509 0 40 JKAB COc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(OC)cc4)C3)nc3ccccc32)cc1 16902507 MNNDQKLZBCMSAU-FQEVSTJZSA-N 471.557 5.043 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(F)cc1 18057510 XHYRUJWPXZAJNZ-QHAWAJNXSA-N 457.288 5.184 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccccc1 20450341 NPVRYYGPDUIPNG-HHHXNRCGSA-N 470.594 5.340 0 40 JKAB Cc1cc(N2CCN(Cc3c(C)ccc4ccccc34)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 20478577 QKCBPMVZIYBATL-UHFFFAOYSA-N 496.058 6.450 0 40 JKAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)N3c4ccnn4[C@H](C(F)(F)F)C[C@H]3C3CC3)c12 20606266 WAKCUCUTYSHDCI-WMZOPIPTSA-N 486.523 5.134 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1 20610081 KVIOZAWRISCBQA-ZDUSSCGKSA-N 457.317 5.142 0 40 JKAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Br)c1OCc1ccccc1 22110618 SVMJRRJVZYXHNJ-UHFFFAOYSA-N 498.406 5.096 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccccc1 22274861 XSOWAELVFPHYJY-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c(C)c1 22303408 MVLCHIMZDHOPHB-QFIPXVFZSA-N 464.631 5.500 0 40 JKAB COc1ccc([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 22509582 HVINVILKOHHGSV-UZTOHYMASA-N 460.599 5.003 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1c(F)c(F)c(F)c(F)c1F 22712345 KCXJASVLHQMJDW-UHFFFAOYSA-N 476.401 6.575 0 40 JKAB Cc1ccc(C)c2sc(N(C[C@@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)nc12 22889444 ICRVOMQOJRJOMQ-DEOSSOPVSA-N 470.638 6.647 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 26919621 FVNNIZBJYDGJKY-BQJUDKOJSA-N 469.368 5.124 0 40 JKAB COc1ccc(-n2c(C[C@H]3C(=O)N(Cc4ccccc4)c4ccccc43)nc3ccccc3c2=O)cc1 27260426 NNQQCDHOGWOLEJ-AREMUKBSSA-N 487.559 5.267 0 40 JKAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccc(OC)cc1 30857431 ABCZBAXWGRTJPD-OAQYLSRUSA-N 458.967 5.031 0 40 JKAB Cc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCc4cccc(C(F)(F)F)c4)nc32)cc1 32952669 DUKYWPJTJBDAJV-UHFFFAOYSA-N 479.574 6.135 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3ccc(F)cc3)c(S(=O)(=O)c3ccccc3)c2N)c(C)c1 33058286 RHWZPASUSQPLTL-UHFFFAOYSA-N 480.586 5.894 0 40 JKAB CCCn1c(SCc2ccc(F)cc2Cl)nc2cc(-c3ccc(C)cc3)sc2c1=O 33267970 UPWKGMOPFGGCIH-UHFFFAOYSA-N 459.011 6.928 0 40 JKAB Cc1ccc(-c2nc(CSc3nc(O)c4c(n3)CCN(Cc3ccc(Cl)cc3)C4)c(C)o2)cc1 33287183 QLKGIDBYTLVUCG-UHFFFAOYSA-N 493.032 5.958 0 40 JKAB O=C(Nc1cccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1)c1ccccc1Cl 34799185 JRCYBGQKDBQOAF-UHFFFAOYSA-N 475.784 7.366 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)N[C@H](C)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@@H](C)C2 34805242 JFEMLVUKXMCDEG-SLIABWOLSA-N 472.695 5.571 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 34933868 IYWOVZHKZBUDRD-UHFFFAOYSA-N 457.338 5.525 0 40 JKAB O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O)c1ccccc1 36633818 MTSRLLGLSWCDRC-VWNXMTODSA-N 473.985 5.762 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C(C)C)cc2)cc1 38755183 IWLUYMJEPWSCKF-LJQANCHMSA-N 452.576 5.325 0 40 JKAB Cc1occc1-c1nn(CN(C)Cc2csc(Br)c2)c(=S)n1Cc1ccccc1 48374467 MDMIEHJNKJWMSQ-UHFFFAOYSA-N 489.464 5.944 0 40 JKAB CCc1cc2c(-c3ccccc3)cc(=O)oc2c2c1OCN(Cc1cc(OC)c(OC)c(OC)c1)C2 55393812 AKFQFFJYBBEBQF-UHFFFAOYSA-N 487.552 5.400 0 40 JKAB biogenic O=C(CSc1ccc(-c2ccc(C3CCCCC3)cc2)nn1)c1ccc(Br)cc1 57486329 ZHVORSQGHLTAQF-UHFFFAOYSA-N 467.432 6.929 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(-c3ccccc3)c[nH]c2c1=O 57523067 WSGLPCJXXRAFSC-UHFFFAOYSA-N 466.994 5.576 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)N3c4ccccc4CC[C@@H]3C(=O)Nc3ccccc3F)cc2)n1 62632908 ABHAPHGCOZBMDW-HHHXNRCGSA-N 482.559 5.288 0 40 JKAB Cc1ccc(-n2cc(-c3nc(-c4ccc(OCc5ccccc5)cc4)no3)c3ccccc3c2=O)cc1C 67245314 WOVYFAVQSQHQNI-UHFFFAOYSA-N 499.570 6.904 0 40 JKAB CCc1ccc(-n2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c3ccccc3c2=O)cc1 67245349 LJHGRTRZFMHNMN-UHFFFAOYSA-N 461.443 6.289 0 40 JKAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccc(C)cn2)cc1OC 67294787 YMPCBDWHSBYVGO-PNHLSOANSA-N 494.345 5.401 0 40 JKAB COc1ccc([C@@H]2CC(c3cccc(Br)c3)=N[C@H](c3ccc(C(=O)O)cc3)N2)cc1 80324789 NALQCYGLPHQSLE-JTHBVZDNSA-N 465.347 5.378 0 40 JKAB CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O)[C@](C)(CO)[C@@H]2CC4)O1 96023809 WKRCCXBCFBIWPN-KNRSYIFPSA-N 458.683 5.596 0 40 JKAB biogenic CCOC(=O)c1ccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3C(=S)Nc2ccccc2Cl)cc1 100433994 DRUFRSWWYKBWNK-OALUTQOASA-N 487.025 5.031 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1Cc1ccccc1 100556586 AUSUEGIFSCMRMD-FKBYEOEOSA-N 453.325 5.040 0 40 JKAB CCOCc1c(C(=O)NC2=Nc3ccccc3NC(CC)=C2C(=O)OCC)oc2ccccc12 102218748 CKPCQDSVRQFFLH-UHFFFAOYSA-N 461.518 5.082 0 40 JKAB CCOc1ccccc1NC(=O)C(=O)[C@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 102915462 OJOOTGVNBJKFNB-LBNVMWSVSA-N 493.515 5.157 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)ccc3Cl)nc2c1 107985362 HDLWLADYCSXULC-UHFFFAOYSA-N 470.956 7.840 0 40 JKAB CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](C5SCCS5)[C@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C 118915715 DFABLELMPQAIGW-JBWDZUSTSA-N 478.720 5.845 0 40 JKAB in-vitro CC(=O)OC[C@H](OC(C)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 123190499 YMUBNMQWOJKNJR-LBUIXAIHSA-N 462.627 5.072 0 40 JKAB C[C@@H]1[C@@H](NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)CCC[C@H]1C 195529875 QKQPMFNHNDGCHO-ASKKUZCQSA-N 471.573 5.085 0 40 JKAB Cc1coc2cc3oc(=O)c(CC(=O)N4CCCC5=C[C@H]6C[C@H](CN7CCCC[C@H]67)[C@@H]54)c(C)c3cc12 208217262 JRHBIKSORIXVFK-IHOVNLRLSA-N 486.612 5.120 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 222503971 VZSFDKQVJUCYCP-GBXCKJPGSA-N 456.652 5.208 0 40 JKAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)c(Br)cc1OC 222663008 DXTUEQPZDMTLHL-CAYVGHNUSA-N 462.413 5.231 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 222685892 XSAZGQCXDGAIHM-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 222754485 YWIYEJWMQROTAG-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 223077639 QPAWPVMXVSMUGN-ZWKOTPCHSA-N 481.489 6.198 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1Cl 223081529 JCKYZLNFDZJDTE-KRWDZBQOSA-N 495.845 5.123 0 40 JKAB CC[C@@H](NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223121082 VAVLRBWUYIGLQJ-HSZRJFAPSA-N 497.488 5.686 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)c(C)c1 223256391 XPGZCDQKXPYELD-QFIPXVFZSA-N 489.454 5.167 0 40 JKAB O=C(NCc1ccccn1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223318382 XEKGOJZAODJIKH-NDEPHWFRSA-N 499.998 5.200 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223322408 RPLNHLCDBAYXTD-IBGZPJMESA-N 477.476 6.383 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1Cc1cccnc1 223372830 PCBOUTAELLTXQV-CLJLJLNGSA-N 453.615 5.116 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 223546684 PCEOGRWOIQDKKM-AJTFRIOCSA-N 477.048 5.827 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1C 223684497 LPZIRMAVKYEOHT-VWLOTQADSA-N 483.439 5.621 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccccc2C(C)(C)C)ccc1C 223689510 BKYCWXYOIOISEX-UHFFFAOYSA-N 480.630 5.211 0 40 JKAB CCCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223804060 UXSJLERKZJAEJW-PGRDOPGGSA-N 459.428 5.104 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)cc2)S(C)(=O)=O)cc1 223827580 DXAJFYYAVXUZDD-UHFFFAOYSA-N 485.609 5.199 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)c1 223881624 AFIADQOJBVFHRY-RPWUZVMVSA-N 471.538 5.011 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223887603 LMEJHSQPWARFPV-FQEVSTJZSA-N 452.614 5.532 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 223899546 CBCLMAUVYFJPCP-QHCPKHFHSA-N 463.449 5.876 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 223941420 KOZRBNJCEVLCJE-KRWDZBQOSA-N 479.473 5.703 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)cn1 223998581 PYNKESSXILWIGX-LJQANCHMSA-N 457.087 6.302 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 224200864 JKQGTZLYGUAWCG-KAYWLYCHSA-N 452.627 6.034 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1cc(C)cc(C)c1C 224278614 YMRVMPLMPWWROV-UHFFFAOYSA-N 477.910 7.124 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1ccc2ccccc2c1 224313242 IOELUIHXMQJUEW-UHFFFAOYSA-N 452.337 6.987 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 224364163 WPIJTOQRMWUQNY-AREMUKBSSA-N 481.011 5.578 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1C1CCCCC1 224462088 ZHMPFZGKXBXSIV-DQEYMECFSA-N 465.066 6.836 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(COc3ccc(Cl)c(C)c3)c2)CC1 224546619 YXBPYNJHBKHLIA-UHFFFAOYSA-N 459.970 5.041 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Cl)s2)N1c1ccc(Oc2ccccc2)cc1 224625760 DWIVLVVSSNOILW-DHIUTWEWSA-N 464.015 6.766 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 224641403 KFXGLCURNKMULL-HSZRJFAPSA-N 461.433 5.445 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(C(C)C)cc1)[C@H](C)C(=O)NC1CCCCC1 224696904 CULIWFXVNOBETA-JOCHJYFZSA-N 450.623 5.363 0 40 JKAB Cc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224729119 VPGHZVFQCHBSED-OAQYLSRUSA-N 487.109 6.387 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224787494 KPNPIDNXFBPXES-FQEVSTJZSA-N 485.068 5.883 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1CN(C)S(=O)(=O)c1ccccc1 224813152 YXJKHCBGAAJXNM-UHFFFAOYSA-N 492.519 5.177 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2C)cc1C 224869109 KUFYJJVXKUSLNM-UHFFFAOYSA-N 478.492 5.564 0 40 JKAB Cc1ccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1C 224921906 NMKCKBSRRBHPCT-IBGZPJMESA-N 475.460 6.019 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F 224987520 XDNYOIMRNOSQBY-HHHXNRCGSA-N 476.567 5.206 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCc1cccc2ccccc12 225173361 IODAWKAAJJUADV-NRFANRHFSA-N 460.593 5.778 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCCC1 225176008 YATLAAASVKOWNO-IBGZPJMESA-N 487.438 5.003 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 225247861 XTEHMNNAVUCUHP-HSZRJFAPSA-N 477.432 5.629 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C)cc1 225341857 ITWNIKIJSKXDGR-SANMLTNESA-N 450.623 5.193 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225516724 VMHMWMJOPFGANY-PMERELPUSA-N 476.620 5.595 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1 225525422 GCMFJQDTMVYXQB-SXOMAYOGSA-N 481.625 5.182 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 225556035 YCBQMDJSCQBYEP-INIZCTEOSA-N 453.435 5.169 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2C)cc1 225595465 VISVNKUNPKNKDW-ATWSJQDYSA-N 496.632 6.050 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225606568 UFCFFRPKZPKNSO-CVDCTZTESA-N 459.030 5.366 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1C 225690978 RGPHTLBLCGWIRD-WUFINQPMSA-N 495.652 5.490 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1 225693652 QMJNVXPYJCIXDE-SXOMAYOGSA-N 482.609 5.651 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225934909 RQVKEFOZABIMLC-RTBURBONSA-N 487.117 5.479 0 40 JKAB COc1ccc(OC)c(NC(=O)COc2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)c2ccccc2)c1 226074970 NQLFHAUQJQYSFZ-UHFFFAOYSA-N 486.568 5.564 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cccc(OC)c4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 250582051 OIYUWFNGEVOJQU-JFTOOJIJSA-N 493.559 5.136 0 40 JKAB CCn1cc(CCc2nc(N3CCC[C@@H]3c3cccc(F)c3)ncc2C(=O)O)c2ccccc21 257214202 CLAAOYNECXDIDF-XMMPIXPASA-N 458.537 5.415 0 40 JKAB Cc1cc2cc(C(=O)N3CCC[C@]34CO[C@H]3c5ccccc5O[C@@](C)(CCC(=O)O)[C@@H]3C4)ccc2o1 257227896 FRKZJDVEFPWKBD-ACVDBWASSA-N 489.568 5.510 0 40 JKAB CC1(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)CCN(C(=O)c2ccc(F)cc2)CC1 257231594 GHKMYUAROKZMIK-UHFFFAOYSA-N 473.592 5.098 0 40 JKAB Cc1cc(C)c2[nH]c(C(=O)N3CC[C@@](O)(CC(C)C)[C@@H](Oc4ccc(F)cc4)C3)c(C)c2c1 257241562 HYNZUGQGALSVLJ-WNCULLNHSA-N 452.570 5.303 0 40 JKAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCn3ccc(C)n3)cc2)CC1 257256428 KLLFUYNPFSMRTD-NDEPHWFRSA-N 463.622 5.029 0 40 JKAB Cc1cc(OCC2(CC(N)=O)CCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)ccc1Cl 257261994 LJPCRUGOQHKRCK-UHFFFAOYSA-N 487.015 5.163 0 40 JKAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(CC(C)C)n1 257284108 PBGIIFMVUPNGBR-UHFFFAOYSA-N 452.551 5.306 0 40 JKAB Cc1cccc(-c2cccc([C@@H]3CCCN(C(=O)c4cccc(CN5CCCC5=O)c4)C3)n2)c1 257288329 PTTTXCHBOSUGQA-RUZDIDTESA-N 453.586 5.199 0 40 JKAB CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCCN2CCC[C@H](C)C2)cc1 260814564 KNZQKTGGXVBQIG-DEOSSOPVSA-N 460.703 6.384 0 40 JKAB Cc1cccc(NC(=O)COc2ccccc2[C@H]2SCC(=O)N2c2ccc(Cl)cc2)c1 408556551 JKDMEUBYFAIVCQ-XMMPIXPASA-N 452.963 5.445 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3c(C)cccc3C)cc3cc(Cl)ccc32)c(C)c1 408579809 PEFBMFSNZUKHTI-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)c(C)c1 408595716 MPJIKDLTNIZYNR-UHFFFAOYSA-N 485.824 5.702 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3ccc(Br)cc3)sc2n1 408625919 YQSKSBXYDRHZBK-UHFFFAOYSA-N 463.426 5.418 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc(OCc3ccc(C)cc3)c2)N2NC=NC2=N1 408627879 QTZDWYVWOBLQQL-VWLOTQADSA-N 485.975 5.399 0 40 JKAB CCCc1nc(S/C(=C\c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C(=O)O)n[nH]1 408631438 JBMIYHQCGFPWIC-WQRHYEAKSA-N 464.374 5.861 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(OC(C)C)c4ccccc34)C(=O)O)n[nH]2)c1 408632546 JNTVXTOSZKBRMK-QRVIBDJDSA-N 491.569 5.647 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(C)c(C)c4)CC3=O)cc2)cc1C 408638612 SUCKOTBIUWEDHI-QHCPKHFHSA-N 471.553 5.492 0 40 JKAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1cc(-c2ccccc2)nc2ccccc12 408647107 SDSXHJFAIUFVIS-UHFFFAOYSA-N 475.342 5.768 0 40 JKAB COc1ccc(C(=O)C[C@@H](C(=O)c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 408683329 LCTZKUAYRBECQG-QHCPKHFHSA-N 491.392 5.609 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 408697051 GOENBMNYABQHCN-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccccc2)n(-c2cc(Cl)ccc2C)n1 408699046 UHTPZMONKOBFBR-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCc1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704555 POLGEEYHDVNNMD-RUZDIDTESA-N 450.991 5.929 0 40 JKAB CC(C)COC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1 408739126 XXDCXRHHQOWHIF-OAQYLSRUSA-N 462.575 5.223 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(C)C 408809269 REXLRGSWMSLUSB-SOXVIVDOSA-N 493.693 7.174 0 40 JKAB COc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O 408875885 MALOWZVOSCOXGW-PXNMLYILSA-N 470.856 5.042 0 40 JKAB Cc1c(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc2n1Cc1ccccc1Cl 408903376 SAZYVWLSJQMAJK-OYKKKHCWSA-N 455.970 5.422 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)Cc2ccccc2)c(C)c1 409052403 DQYRNPWMFCGXDG-UHFFFAOYSA-N 471.022 5.403 0 40 JKAB Cc1cccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2F)c1 409119868 QTQBMRZRMZVLAF-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 409148458 ZGVXZTMEKRACPY-HYARGMPZSA-N 498.398 5.864 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)o1 409169415 QMMNIQGANKYGSU-CIAFOILYSA-N 482.945 5.592 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc3ccccc23)cc1)c1ccccc1 409229277 MMGMIJOVICQSRE-FQEVSTJZSA-N 458.583 5.451 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409229289 MRVLWGJUBGGPPG-YDZHTSKRSA-N 494.950 5.858 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O)Nc1ccccc1Br 409344348 JBONQIMEVCMXCX-DHDCSXOGSA-N 485.281 5.143 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@@H](C)Oc1ccccc1 409344979 KNEUHOORELCNIU-CYBMUJFWSA-N 495.830 5.585 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1O[C@H](C)CC 409346031 MKAKZXKPUBTPFY-LSPPGFKNSA-N 496.629 6.061 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 409366165 ZBKCRZBTMJYAPL-JTQLQIEISA-N 490.243 6.212 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1O 409389362 HJPSCHSYIAFYLX-UHFFFAOYSA-N 485.396 5.601 0 40 JKAB Brc1csc(-c2noc(CSc3nnc(NCc4ccccc4)s3)n2)c1 521422358 RKIIJCLXRUZQSA-UHFFFAOYSA-N 466.411 5.317 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCN1C(=O)Cc1ccc(Cl)cc1 643564358 FZEXGGYRIXSXRD-QHCPKHFHSA-N 471.041 5.461 0 40 JKAB COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(Cc4cccnc4)CC3)C2)cc1 643581433 BQXGCHXDDFGVLP-UHFFFAOYSA-N 499.699 5.980 0 40 JKAB CCCN1CCCCCCCN(C(=O)CC(C)(C)C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583598 XQOMQHBSABLEBM-RSXGOPAZSA-N 470.698 6.458 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC[C@@H](Cc4ccnc5ccccc45)CC3)c2C)cc1 643586890 IIIAVCJYSWUFFL-HSZRJFAPSA-N 464.609 6.704 0 40 JKAB CCCSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1-c1ccccc1OC 1889295581 VXBCFYAUFUIOSK-UHFFFAOYSA-N 469.657 5.732 0 40 JKAB C1CC[C@H]2[C@@H](C1)CC[C@H]1OP(N3CCC[C@@H]4CCCC[C@@H]43)O[C@H]3CC[C@H]4CCCC[C@H]4[C@H]3[C@H]21 2356096513 XUGGIQSNYXJAIN-ISOINDSBSA-N 473.682 8.085 0 40 JKAB O=C(Cn1nc(-c2ccccc2)oc1=S)Nc1nc(-c2ccc(Br)cc2)cs1 639394 DBUAHCGXYGCTKV-UHFFFAOYSA-N 473.377 5.397 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn2c1N[C@H](c1ccc(C)cc1)C[C@@H]2C(F)F 900752 YJZGDVGPSYQXCM-PZJWPPBQSA-N 468.548 6.113 0 40 JKAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccccc2)n1 925088 BPBXGJVCNLDCIB-UHFFFAOYSA-N 490.658 5.314 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCc3ccccc3)cc2c1 931514 SPNHEMJWWKFDCR-UHFFFAOYSA-N 459.590 5.361 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)N(c1ccccc1)c1ccccc1)c1ccc(F)cc1 987071 ZWLWMCSCTCUHFI-UHFFFAOYSA-N 453.469 5.844 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@@H](C)C4)cc1C 1326303 KOKCECGBZIJIFK-CYBMUJFWSA-N 468.648 5.512 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2cccs2)N(C(=O)Cc2cccs2)c2cccc(F)c2)cc1 1353970 UVVPSJCRFCJSCT-VWLOTQADSA-N 494.613 5.591 0 40 JKAB CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC(=O)c3cccc(Br)c3)cc12 2060185 KGWHUJWJZXCMHE-UHFFFAOYSA-N 492.369 6.156 0 40 JKAB biogenic Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2ccccc2O)cc1 2074566 WKYKXIWFIPCGQE-UHFFFAOYSA-N 458.587 5.604 0 40 JKAB CCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)ccc1OCc1ccccc1Cl 2177268 VNQAFFKJTXSPMI-NDEPHWFRSA-N 484.983 7.089 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)Nc4ccc(Cl)cc4)ncnc3c2c2c1CCCC2 2313870 QPGZDKYRTXGCOA-UHFFFAOYSA-N 497.089 6.701 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)c(Cl)cc12 2383093 AXERJOLHOIUNES-QFIPXVFZSA-N 471.937 5.570 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 2447384 OCKGWEJIPFTKMG-UHFFFAOYSA-N 472.614 5.971 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 2449266 NJDKEXYXTXQYEJ-UHFFFAOYSA-N 491.060 6.924 0 40 JKAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)Nc1ccccc1-c1ccccc1 2664248 XDMOKWJCPIBJQR-UHFFFAOYSA-N 465.376 5.632 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OC 2703518 LOSGBFSNSPENFX-XMMPIXPASA-N 456.498 5.125 0 40 JKAB Cc1nn(C(C)(C)C)c(OC(=O)c2ccccc2I)c1Sc1ccccc1 2718558 SQYJMVLYCNDIIG-UHFFFAOYSA-N 492.382 5.922 0 40 JKAB O=c1c2c(nc(SCc3ccc(Br)cc3)n1-c1ccc(Cl)cc1)CCS2 2720021 NSPSOZHPQAHKEX-UHFFFAOYSA-N 465.825 5.589 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2c(F)cccc2F)sc(C)c1-c1ccc(C(C)(C)C)cc1 2768004 JTAZRRHZNLRTTH-UHFFFAOYSA-N 471.569 7.118 0 40 JKAB Cn1ncc2c1ncn1nc(-c3cccc(COc4c(Cl)cc(Cl)cc4Cl)c3)nc21 2800498 BZKYKYRDWAJEIZ-UHFFFAOYSA-N 459.724 5.217 0 40 JKAB Cc1ccc(NC(=O)c2sc3ncn(CC(=O)Nc4ccccc4C(C)C)c(=O)c3c2C)c(C)c1 2888652 YLIKUSLXYWDRAX-UHFFFAOYSA-N 488.613 5.398 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(Nc4cc(C)ccc4OC)ncnc32)cc1 2974801 XIYRFQUSHNBKIH-UHFFFAOYSA-N 450.542 6.547 0 40 JKAB O=C(Nc1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2cccc3ccccc23)c1)c1ccccc1 3142880 WKEUCDWRXGUGCJ-UHFFFAOYSA-N 485.543 6.597 0 40 JKAB O=C(Nc1nc(COc2ccccc2)cs1)c1cc(-c2ccc(F)cc2)nc2ccccc12 3217318 FPLFBRKGOFQYST-UHFFFAOYSA-N 455.514 6.329 0 40 JKAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CNc1cc(F)cc(F)c1 3257365 OOEKWAWOXCFLRK-UHFFFAOYSA-N 450.894 5.574 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Sc1ncnc2sccc12)c1ccccc1 3264032 WDEDYWDXWZHFQD-QGZVFWFLSA-N 479.936 6.836 0 40 JKAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1Nc1ccc(SC(F)F)cc1 3275306 JMSUKOZXJJTFMD-UHFFFAOYSA-N 468.481 5.198 0 40 JKAB COC(=O)c1sc2nc(C)nc(S[C@H](C)C(=O)Nc3cccc(Cl)c3Cl)c2c1C 3288303 QUFMWILRCGUGCV-SECBINFHSA-N 470.403 5.521 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3sc4cc(F)ccc4c3Cl)cc2)cc1 3340765 SCNOSMMTLUTXSL-UHFFFAOYSA-N 490.965 5.756 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 3365526 GSRABMPRSIQVLV-UHFFFAOYSA-N 473.598 5.585 0 40 JKAB CCCCn1c(O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(=O)c2ccccc21 4257295 YDUHXPAMOBGOIX-UHFFFAOYSA-N 477.630 5.684 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1 6443325 XPMYNSLSUBGQRG-LJQANCHMSA-N 477.033 6.248 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)c3cc(C)n(Cc4ccc(F)cc4)c3C)o2)c1 8705407 XOHLBGVJUIDXLX-UHFFFAOYSA-N 465.550 5.538 0 40 JKAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc23)c1 8756762 KRKYYINQLOHHJH-LJAQVGFWSA-N 499.636 5.345 0 40 JKAB O=C(CSCc1ccccc1)Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2 8793728 UDTNTXLITSGEDT-UHFFFAOYSA-N 473.623 6.283 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCCOc3cccc(C)c3)CC2=O)c1 8828315 ZXKYCPIKYTYEBO-OAQYLSRUSA-N 485.584 5.352 0 40 JKAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 8832823 HBJUIPXYFQWMDO-UHFFFAOYSA-N 498.033 5.305 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3O)nc2c1 8833346 HUYNOGWERGUBLA-UHFFFAOYSA-N 486.380 6.196 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)cc3)oc2c1 8835287 ZKUAWFCTOPAIJB-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1nc(-c2ccc3ccccc3c2)cs1 8899811 QJQXKXVOBQFJGW-FMIVXFBMSA-N 491.399 8.182 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)o1)Nc1ccc2c(c1)OC1(CCCCC1)O2 8899970 QMDOHILJAVPGFF-UHFFFAOYSA-N 457.939 5.552 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(Br)c2)N1c1ccccn1 8964443 QFLGHJIMUQRPCP-IBGZPJMESA-N 467.706 5.354 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(NCc3ccccc3)s2)cs1 8966013 PAVFKAMHQIHUCK-UHFFFAOYSA-N 467.645 5.892 0 40 JKAB CCOC(=O)C1=NN(c2ccc(C)cc2)[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 8969725 FVEGLLITODYNJS-SANMLTNESA-N 456.571 5.480 0 40 JKAB COc1ccc(-c2coc3cc(OCC(=O)Nc4cccc(Cl)c4C)ccc3c2=O)cc1OC 8992304 LTHYOVVNSZHFQC-UHFFFAOYSA-N 479.916 5.457 0 40 JKAB COc1ccccc1[C@]1(CCN(Cc2ccc(OC(C)C)cc2)C(C)=O)CCO[C@H](C(C)C)C1 9033824 HKEUVLPVMBDBJT-URLMMPGGSA-N 467.650 5.994 0 40 JKAB biogenic O=C(CSc1nnc(SCC(=O)NC2CCCCCCC2)s1)NC1CCCCCCC1 9097050 JPMURARIPUGKSW-UHFFFAOYSA-N 484.757 5.181 0 40 JKAB Cc1ccccc1OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@H]3c1ccccc1 9159845 YXNZCKCHMRHTIN-AREMUKBSSA-N 470.532 6.451 0 40 JKAB COc1ccc(OC)c([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)c1 9187514 GBWRRKDOFDEQDJ-QFIPXVFZSA-N 470.506 5.170 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4cccc(OC)c4)c23)CO1 9187560 RQCMTSKHDRULNW-QFIPXVFZSA-N 475.661 5.394 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC 9234691 BHHUOFJZCZNPJD-VWLOTQADSA-N 484.552 5.348 0 40 JKAB COc1ccc([C@H](NCC[C@@H](c2ccc(F)cc2)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 9334953 RKZLOOJIGRCSPB-PWMMPXSUSA-N 479.592 6.320 0 40 JKAB C[C@H](c1nnc(SCc2nc(-c3ccccc3Cl)no2)n1-c1ccc(F)cc1)N1CCCCC1 9338553 SZPYCSVJGYKDME-MRXNPFEDSA-N 499.015 5.949 0 40 JKAB FC(F)Oc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)cc1 9357006 IOGFOCZGSRLWIU-VWLOTQADSA-N 475.539 5.824 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 9365075 KQTQPVNEWOWNAJ-UHFFFAOYSA-N 467.403 5.445 0 40 JKAB Cc1ccc2c(CC(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)coc2c1 9430933 NMRUDKMNMLYSME-UHFFFAOYSA-N 458.901 6.574 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc(Nc3cccc(C)c3)s2)c1 9469290 NNYUAOSDJCTGRX-LJQANCHMSA-N 470.620 5.063 0 40 JKAB COc1ccccc1CNC(=O)CSc1ccc(-c2sc(-c3ccc(F)cc3)nc2C)nn1 9578232 WCULCYDLEFFFMY-UHFFFAOYSA-N 480.590 5.132 0 40 JKAB CCN(C(=O)Nc1cc(Cl)ccc1OC)c1nc(-c2ccc(Br)cc2)cs1 9607052 VYYOGKMLSMVPNB-UHFFFAOYSA-N 466.788 6.293 0 40 JKAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 9665588 RQWOFYMWFIWWLV-UHFFFAOYSA-N 459.413 5.081 0 40 JKAB COc1ccccc1-n1c(S[C@H](C)C(=O)N2CCc3ccccc32)nnc1-c1cccs1 9666306 WNTGMUQLKPWKLJ-MRXNPFEDSA-N 462.600 5.074 0 40 JKAB CC[C@@H](C)c1ccccc1OCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 9679883 NBKZTGWUACCLKX-KQAYJTRBSA-N 470.594 5.428 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2nnc(Cc3cccs3)n2C2CC2)C1=O 9729287 SUTAYJRLCSCBCG-IBGZPJMESA-N 487.050 5.232 0 40 JKAB CC(C)Cn1nc(C(=O)N(CCc2cccs2)Cc2cccs2)c2ccccc2c1=O 9744360 MWLMWYUOHSFXTD-UHFFFAOYSA-N 451.617 5.061 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(C(C)C)cc4s3)cc2)CC1 9832463 MATCJPSDGCZEAQ-UHFFFAOYSA-N 457.621 5.093 0 40 JKAB COc1cc2ncc(C(=O)c3ccc(C)cc3)c(N3CCN(Cc4ccccc4)CC3)c2cc1OC 9834685 IAHGXQCCRHJGIK-UHFFFAOYSA-N 481.596 5.114 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)o1 9909599 SLVFBEPCRSNJTR-OAHLLOKOSA-N 498.605 5.457 0 40 JKAB CC[C@H](C)C(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc(Cl)c2)c2ccccc2)C[C@@H]1C 9913286 IAGHJXPZZKYIBB-DYLHXGEVSA-N 461.005 6.899 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccc(Br)cc1 9913405 JARBTRXTGSPMBL-UHFFFAOYSA-N 495.782 5.164 0 40 JKAB CCOc1ccccc1-n1c(SCc2nnc(-c3ccccc3Cl)o2)nc2ccccc2c1=O 9966567 NEXNBDJZTWCMPY-UHFFFAOYSA-N 490.972 5.780 0 40 JKAB COc1ccc(Br)cc1-c1nc(CSc2nnc(C3CC3)n2-c2ccccc2)cs1 10022282 XVKUGBFBXFCETE-UHFFFAOYSA-N 499.459 6.332 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)N1CCS[C@@H]1c1ccccc1F 10079633 BHLDFBONUYEVPE-XMMPIXPASA-N 495.576 5.030 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1 10111953 SLAWMHIHOCYATA-FQEVSTJZSA-N 464.631 5.609 0 40 JKAB COc1ccc(OCCSc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(OC)cc2)cc1 10398437 LRLAPVRZZIKCBO-IBGZPJMESA-N 468.623 5.003 0 40 JKAB CCCCCCc1cc2c3c(c(=O)oc2cc1OCC(=O)Nc1ccc(F)cc1)CCCC3 11866670 DKPQBPQGQRNOGS-UHFFFAOYSA-N 451.538 5.951 0 40 JKAB COc1ccc([C@H](NC(=O)C2CCCCC2)c2nccc3cc(OC)c(OC)cc23)cc1OC 12371234 BPGPVWHSLBSVQX-VWLOTQADSA-N 464.562 5.055 0 40 JKAB Cc1cc(C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c(C)n1Cc1ccccc1 12540526 SECCITNWWKUSSK-UHFFFAOYSA-N 495.000 5.177 0 40 JKAB COc1ccc2cc([C@@H](C)C(=O)Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)ccc2c1 12548621 IFJBHLALDJLZQY-OAHLLOKOSA-N 481.599 5.086 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 12549245 AQEIZRBREBRNNK-UHFFFAOYSA-N 476.524 5.400 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1 12572944 JCATUZAXIACIOR-UHFFFAOYSA-N 483.949 6.100 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCc3ccc(Cl)cc3Cl)[C@@H]2c2cccs2)cc1 12631919 SGMZGBCNALNZFZ-XMSQKQJNSA-N 460.382 6.201 0 40 JKAB CC[C@H]1CCCCN1C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(C)cc1)CCC2 12639933 NYIOKAVCZAGTPV-SSJNPLSYSA-N 482.624 6.368 0 40 JKAB CC(C)c1ccccc1-n1c(SCCCc2nc(-c3ccncc3)no2)nc2ccccc2c1=O 12679101 ILASXXMMSIJEJZ-UHFFFAOYSA-N 483.597 5.679 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=O)Nc2ccccc2Cl)c1 12705812 NWXOMMZHPBVFSR-UHFFFAOYSA-N 474.004 6.384 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3Cl)C2)c2ccccc12 12781414 DEVZXILAOUGICS-HNNXBMFYSA-N 457.357 5.646 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)N(c4ccccc4OC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12879314 BNSGQXANJSHHFF-LGGPFLRQSA-N 465.553 5.568 0 40 JKAB biogenic Cc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3ccccc3Br)c3ccccc3n2)o1 12889298 VWSYBYZYPOTOPF-UHFFFAOYSA-N 478.346 5.276 0 40 JKAB COc1ccc(N(C(C)=O)c2nc(/C=C3\N=C(c4ccc(Cl)c(Cl)c4)OC3=O)cs2)cc1 12899068 JXMZAQITBVOVBL-GRSHGNNSSA-N 488.352 5.488 0 40 JKAB Cc1ccc(OC(F)F)c(C(=O)CSc2nc(-c3ccccc3Br)n[nH]2)c1 12901805 VKVGBSNQUIUVSV-UHFFFAOYSA-N 454.296 5.119 0 40 JKAB COc1ccc(Br)cc1-c1nc(CN(C)CC(=O)Nc2c(C)cc(C)cc2C)cs1 12974672 CINDFNNAMYSFFC-UHFFFAOYSA-N 488.451 5.577 0 40 JKAB Cc1cc(NC(=O)c2ccc(CN(C)CC(=O)Nc3ccc(F)c(F)c3F)cc2)ccc1Cl 13061780 WEKLTYAWQQSENG-UHFFFAOYSA-N 475.898 5.389 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13063837 YANHFWHGEKOUJV-VWLOTQADSA-N 462.642 5.614 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2cc(C)n(CCC(C)C)c2C)cs1 13129760 XCHIAUAJUWYZQI-QFIPXVFZSA-N 498.718 5.765 0 40 JKAB Cc1cccc(CSc2nc3cc(-c4ccccc4)sc3c(=O)n2CCN2CCOCC2)c1 13137932 OEGVUZPNDYDHSJ-UHFFFAOYSA-N 477.655 5.058 0 40 JKAB CCCCSc1nc(CSc2ccc(Br)cc2)nc2sc3c(c12)CCCC3 13145886 MNWBTLKODDWOSG-UHFFFAOYSA-N 479.534 7.517 0 40 JKAB Cc1cccc(CN(C(=O)c2cnsn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1C 13494363 SEPUAYSARLRXRY-DEOSSOPVSA-N 480.609 5.127 0 40 JKAB Cc1ccc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1C 13499136 DYYKNVJXJRDKOB-AREMUKBSSA-N 488.636 5.629 0 40 JKAB COCc1nn2c3c(nnc2c1-c1ccc(Br)cc1)C(=O)C[C@H](/C=C/c1ccccc1)C3 13610845 NMEAOGORXXMDIG-IWAYRVGRSA-N 489.373 5.159 0 40 JKAB CC[C@](C)(CCNC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1ccccc1OC)c1ccccc1 13752208 SYWVXIKVEJDSOS-QCENPCRXSA-N 473.657 6.879 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 13778223 JVAPSYWNJQZRSO-VABKMULXSA-N 483.351 5.443 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1cc(C(F)(F)F)ccc1Cl 13843123 JNHWJEMBROXJEK-UHFFFAOYSA-N 498.910 5.556 0 40 JKAB O=C(NCC(=O)N(c1ccccc1Cl)C1(C(=O)Nc2ccccc2)CCCCC1)c1ccccc1 13940586 UXQFRWJBVOLILF-UHFFFAOYSA-N 490.003 5.445 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc(-c2ccccc2)cc1 14115691 XUZVBUUSHQKWEM-SFHVURJKSA-N 455.587 5.312 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)NCCc3cccs3)n2C2CCCCC2)cc1 14124434 DGCJUMQQVHGLCW-KRWDZBQOSA-N 470.664 5.360 0 40 JKAB C[C@@H](OC(=O)c1ccc(SCc2cscn2)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 14246951 NSYRKVKEPMOBBN-CYBMUJFWSA-N 482.505 5.518 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)COc1ccc(-c2ccc(Br)cc2)cc1 14344522 MGSVZJBCGDAPNZ-UHFFFAOYSA-N 469.335 5.101 0 40 JKAB C[C@H](c1ccccc1)n1c(SCc2nc3ccccc3n2C(F)F)nc2ccccc2c1=O 14902666 BVAWNRXEBWXJTO-MRXNPFEDSA-N 462.525 6.043 0 40 JKAB O=C1[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 14922416 VRDWQFIIGTZBOE-CJRSTVEYSA-N 458.355 5.692 0 40 JKAB biogenic Cc1c(/N=c2\scc(-c3ccc(Cl)cc3)n2Cc2ccccc2)c(=O)n(-c2ccccc2)n1C 15022716 WBRSEZGRMBBUKH-OHYPFYFLSA-N 487.028 5.949 0 40 JKAB CC(C)c1ccc2c(c1)[C@]1(C)CCC[C@](C)(CNC(=O)c3sc4ccccc4c3Cl)[C@H]1CC2 15303382 KJZLUKGAQLRODD-USOMCTOXSA-N 480.117 8.118 0 40 JKAB O=C(OC[C@H]1CCCN2CCCC[C@@H]12)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 15319756 PMRMMWVUQKTXJX-UZLBHIALSA-N 492.929 5.490 0 40 JKAB COc1ccc(CNC(=O)c2nc(SCc3ccccc3F)ncc2Sc2ccccc2)cc1 15860690 BMENQAGUSZEFIS-UHFFFAOYSA-N 491.613 5.998 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3cc(C)cc(C)c3)c3cc(Br)cc(C)c3n2)c1 15946812 HQZYVZBVXOWVKD-UHFFFAOYSA-N 475.386 6.850 0 40 JKAB C[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1I)c1ccc(Br)cc1 16043984 KVJSNQROWAWTJB-MRVPVSSYSA-N 498.973 5.852 0 40 JKAB COc1ccc(/N=c2\scc(-c3cc(OC)c(OC)c(OC)c3)n2Cc2ccc(F)cc2)cc1 16050494 GYYZMGJHWNNSCA-SGEDCAFJSA-N 480.561 5.671 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 16269314 RIBJRLUJPSCSGW-UHFFFAOYSA-N 451.320 5.892 0 40 JKAB CCCCCCOc1ccc(/C=c2\sc3nc(/C=C/c4ccc(C)cc4)nn3c2=O)cc1OC 16736408 GVQIZFJWBARYQQ-FSGHBROGSA-N 475.614 5.145 0 40 JKAB CCc1ccc(NC(=O)Cn2nc(COc3ccccc3)n(Cc3ccccc3)c2=S)cc1 16768566 VQNLUKFYXCRUIJ-UHFFFAOYSA-N 458.587 5.242 0 40 JKAB Cc1ccc(C)c(-n2c(-c3ccccc3)nn(CC(=O)Nc3ccccc3C(F)(F)F)c2=S)c1 16769748 FEGFKGLQRNISRN-UHFFFAOYSA-N 482.531 6.345 0 40 JKAB COc1ccc(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)cc1 16844460 PAZSNJAGVDCFOQ-UHFFFAOYSA-N 473.579 5.038 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)Nc5nc6cc(Cl)c(C)cc6s5)(C4)C2)C3)cc1 17837580 QIPPEQJELMNTSI-LJQDGHHOSA-N 451.035 7.043 0 40 JKAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(Br)cc1 18243933 ZZKQZELTJSKFIH-IRXDYDNUSA-N 476.754 5.044 0 40 JKAB O[C@H](CSCc1cccc(C(F)(F)F)c1)[C@@H](O)CSCc1cccc(C(F)(F)F)c1 19626895 INSPSULZDGOIIL-HDICACEKSA-N 470.500 5.613 0 40 JKAB CC(C)c1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(-c4nnc(S)n4CCCN(C)C)cc3N2)cc1 20028582 OVCYCJOMHQMVGG-IEBWSBKVSA-N 493.603 5.166 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CN2CCc3ccccc32)cc1 20105080 WBDNWYCFGCCQQO-UHFFFAOYSA-N 471.453 6.219 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cc(Cl)ccc2OC(F)F)n2ncnc2N1 20133554 JZBGKCYGKGBUNZ-IBGZPJMESA-N 459.884 5.077 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)cc4)cc3)nc2c1 20314148 WAVCTBFXPSYETB-INIZCTEOSA-N 459.571 6.144 0 40 JKAB Cc1ccc2c(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cccc2n1 20407904 CHESFCMWTQYFKQ-UHFFFAOYSA-N 456.354 6.237 0 40 JKAB C[C@H]1Cc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449661 DCTOGCJJRFLWSO-FQEVSTJZSA-N 492.616 5.061 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1 20569854 APTBZZMYOVBDKB-QZTJIDSGSA-N 453.633 5.600 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=N\c1cc(C)cc(C)c1 20617414 LPLFRKQHYGBARV-IKPAITLHSA-N 491.975 5.700 0 40 JKAB CCOc1cc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 20797562 DOGBSSUSHPZHHU-XMMPIXPASA-N 474.948 5.722 0 40 JKAB Cc1cccn2c(=O)cc(COc3ccccc3NC(=O)Nc3ccccc3C(F)(F)F)nc12 21156849 ABVJCFRMXUSUAB-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB COc1cc([C@@H](c2c(C)[nH]c3ccccc23)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC 21670496 RWQJIRWUKNZWHK-LJAQVGFWSA-N 485.628 5.409 0 40 JKAB S=c1[nH]nc(-c2ccccc2)n1NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl 22110233 XYHFSAQMPYPYJQ-UHFFFAOYSA-N 491.831 6.891 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2cccc(Cl)c2)cc1 22320473 XSWGMVHSLRLPNI-XMMPIXPASA-N 469.006 5.038 0 40 JKAB CC(C)C[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 22428429 VQRWMIFHCHCTAU-XMMPIXPASA-N 471.022 5.439 0 40 JKAB COc1cccc(-c2nn(Cc3cccc(C(F)(F)F)c3)c(-c3cccc(OC)c3)c2C)c1 22533206 NJXMWJVGQASVEI-UHFFFAOYSA-N 452.476 6.610 0 40 JKAB O=C(c1ccco1)N1N=C(c2cccs2)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1 23190938 JLKPZOMMHKCBGS-FQEVSTJZSA-N 470.579 6.247 0 40 JKAB Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)COc1ccc(Cl)cc1Cl 32610634 UWDFYIHWLGZFFJ-UHFFFAOYSA-N 488.293 5.880 0 40 JKAB COc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)c1 33018439 WJVVGGINSUDSGP-UHFFFAOYSA-N 482.562 5.819 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(CC)cc2)cc1OCc1ccccc1 33382781 XATSYJUSNLCKBJ-UHFFFAOYSA-N 454.364 6.242 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2ccccc2F)cc1OCc1ccccc1 33572844 XVOCXQPXLXHVHB-UHFFFAOYSA-N 491.300 5.660 0 40 JKAB CC(C)(C)c1ccc2c(c1)[C@H]1c3ccc(C(C)(C)C)cc3[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 33906298 XZSYKISTXRXTNP-BIYDSLDMSA-N 463.621 6.678 0 40 JKAB CC[C@]1(c2cccc(Cl)c2)NC(=O)N(CN2CCc3sccc3[C@H]2c2ccccc2)C1=O 36391743 VAAPGGDHJRGIFX-RCZVLFRGSA-N 466.006 5.164 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCC[C@H](C(=O)Nc2ccccc2)C1 37198779 MFVAXSSKNDUCQD-BKMJKUGQSA-N 457.574 5.034 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccccc3C)cc2Cl)cc1 44844661 GCCDEXZUKFLLFC-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3cccc4ccccc34)=NN12 51329956 KLVACEBMLCQWFJ-VWLOTQADSA-N 490.445 6.348 0 40 JKAB Nc1c(-c2nnc(SCc3cc(F)ccc3F)n2Cc2ccco2)sc2ncccc12 64370111 JVTAKTPXDZDBOE-UHFFFAOYSA-N 455.515 5.349 0 40 JKAB COc1cccc(-n2nc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c3ccccc3c2=O)c1 64949741 IIHHDXAJQGAKOE-UHFFFAOYSA-N 464.403 5.130 0 40 JKAB Cc1ccc(CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc3c(c2)OCO3)cc1 67259795 FFMIAOWIEIXGTP-UHFFFAOYSA-N 456.523 5.520 0 40 JKAB COc1ccc(-n2c(SCc3ccc(F)cc3Cl)nc3ccccc3c2=O)cc1OC 67260487 NTJHDMIEUDSTHZ-UHFFFAOYSA-N 456.926 5.488 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1cc(Cl)cc(Cl)c1 67689796 HRFYSDQMABPBQU-UHFFFAOYSA-N 476.410 5.544 0 40 JKAB Cc1ccc(-n2nnnc2SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c1 73667033 GGBXMAJXLLSIQW-UHFFFAOYSA-N 452.624 5.555 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(c4ccccc4)[C@@]2(C)Oc2ccc(C)cc23)c(C)c1 100031348 WLZANHQLUQKNNV-DPZBCOQUSA-N 457.599 5.411 0 40 JKAB Clc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C=C(c2ccc(Br)cc2)N3)cc1 100890963 GZFVJPMEWDYZPJ-OAQYLSRUSA-N 498.211 7.070 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Br)cc3)C2=O)cc1Cl 102693814 UEOMMGWREDPZEA-FDFHNCONSA-N 497.776 5.462 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)C2=O)c(C)c1 102751136 VFGVPJFOWZWFSG-KKUQBAQOSA-N 454.570 5.652 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2cccs2)N3)C1 103087753 CIQCHBQMFZXTHL-NLOUDPMVSA-N 452.546 5.646 0 40 JKAB Cc1cccc(C)c1N1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103912113 ZSLVTXRNWBAKHC-HAHWHCPGSA-N 473.998 5.255 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(Cl)c(Cl)c3)cc2Br)c1 107536708 COBYNXMCZVLLSM-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 107841360 NYQWMXBUNIWBNJ-UHFFFAOYSA-N 466.651 6.163 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)Nc1cccc(C(F)(F)F)c1 138740200 GHRORGHAZBTRJQ-UHFFFAOYSA-N 477.266 5.303 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1OCC 214801517 CUAZYXINZZNUGY-VCHYOVAHSA-N 486.804 6.681 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1OCc1ccncc1 214861131 KKHNYOZGVFUUEN-WGOQTCKBSA-N 482.561 6.059 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 216249126 OINZHWSMEIUIKG-UHFFFAOYSA-N 461.008 5.565 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 222615877 SVBBNHAGFHIUOC-NDEPHWFRSA-N 491.075 5.912 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222736224 ABYXYSQNDZBASA-NDEPHWFRSA-N 474.620 5.479 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222838815 ADKGXCHCYFZSMB-KRWDZBQOSA-N 489.830 5.923 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 222903086 CKAILPNSEFENMO-JOCHJYFZSA-N 465.034 5.087 0 40 JKAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc2c(c1)CCCC2 222945356 OLTGEOSMWQKGQD-SFHVURJKSA-N 475.054 5.275 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223065875 PDOMJBVPMAWJPK-HHHXNRCGSA-N 494.632 5.552 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1 223118418 UUEBXGGGCRNQHF-DHIUTWEWSA-N 482.005 5.998 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)cc1 223123683 ADQASLCVUHNTNG-DNQXCXABSA-N 461.587 5.433 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C)cc1 223232614 OJJGQYFIXFVIBI-RTBURBONSA-N 459.428 5.022 0 40 JKAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C 223242914 KOZFRQMANOBBJM-UAPYWLNTSA-N 460.599 5.554 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1C(C)C 223300675 PGLMMAFKSVQMMK-HXUWFJFHSA-N 480.630 5.727 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1C(C)C 223310930 WPEDSZZZNISJAH-IBGZPJMESA-N 474.667 5.068 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223330311 LWWCQWMFTNYEAU-LJQANCHMSA-N 473.853 5.433 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 223364502 XFZQQBVINPOQJR-GOTSBHOMSA-N 459.527 5.114 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c1 223394601 MSBSPKSYOAJJCX-DNQXCXABSA-N 478.543 6.064 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc2c3c(cccc13)CC2)S(=O)(=O)c1ccccc1 223516328 NUHZBTWVYPJTRR-UHFFFAOYSA-N 491.012 5.734 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 223684568 ZAIHMDMBYSFTTE-FNZWTVRRSA-N 481.011 5.576 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 223705658 ZBRXSSGHNICMJJ-QHCPKHFHSA-N 479.061 5.744 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223711326 XFAKNHQWTGATNZ-VWLOTQADSA-N 499.655 5.345 0 40 JKAB C[C@H](C(=O)Nc1ccc2c3c(cccc13)CC2)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223782600 BYWJVOXNDXRGFJ-LJQANCHMSA-N 486.593 5.524 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 224004307 XRPRDROASGSWNI-GOSISDBHSA-N 491.459 5.972 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 224010282 AKWRLLZFSJTTBV-IBGZPJMESA-N 497.466 6.555 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 224016083 SOSSLWJWSYDIFW-GOSISDBHSA-N 475.054 5.058 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224099030 ZZOLGXHYBIRXOJ-FQEVSTJZSA-N 457.014 5.018 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224151518 VCJJFUMXLWAQOM-DEOSSOPVSA-N 473.082 6.079 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1ccc(Cl)c(C)c1 224205464 GJARQMSQSOAXKO-UHFFFAOYSA-N 450.749 6.795 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Cl)s2)N1c1ccc(Oc2ccccc2)cc1 224625843 DWIVLVVSSNOILW-PKTZIBPZSA-N 464.015 6.766 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1cccc(C(F)(F)F)c1 224715629 RSQKPDXCRJOWOL-UHFFFAOYSA-N 476.520 5.142 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)c(OC)c1 224818545 WQXNPFAKFSICJF-RPBOFIJWSA-N 457.555 5.536 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cn1 224879728 PMBZMJLVECMUMJ-VXKWHMMOSA-N 482.396 5.457 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 224930276 BJLPPNYMEOVTQR-RUZDIDTESA-N 482.983 5.023 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225128192 QVIPGBNBCBNFDE-FQEVSTJZSA-N 473.082 5.997 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 225213873 LMPBNYODJZJIMS-SJORKVTESA-N 495.458 5.153 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1 225254671 ROOLOPTYFDKXEJ-LJQANCHMSA-N 489.454 5.285 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225270771 XPJITEMWNJYHGG-GDLZYMKVSA-N 468.641 5.627 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)cc1 225338863 HGYRBPIRASVSBH-PQPBAKKCSA-N 480.633 6.350 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1 225597099 JORNAGPQPSEEKG-XMMPIXPASA-N 467.034 5.208 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 225611320 VHVIVHPUSIISFC-CVDCTZTESA-N 461.071 5.604 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225618848 KCIQDVRWVWIJCN-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 226051200 CUVPHAGSORMBHJ-UHFFFAOYSA-N 493.467 5.066 0 40 JKAB Nc1ccc(Cl)c(NC(=O)c2ccc(-c3ccc(Br)cc3Br)o2)c1 226765393 YQGOOMJGKSXISY-UHFFFAOYSA-N 470.548 5.960 0 40 JKAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1 257217098 CXLIQVUMIYWEBQ-XMMPIXPASA-N 468.576 5.385 0 40 JKAB Cc1cc(Nc2cc(CC3CCN(C(=O)Cc4c(Cl)cccc4Cl)CC3)nc(C3CC3)n2)[nH]n1 257266950 MFHRUKKPQYGELJ-UHFFFAOYSA-N 499.446 5.460 0 40 JKAB COc1cc(C(=O)N2CCC[C@H](Cc3cccc4[nH]ncc34)CC2)ccc1OCc1ccccn1 257274055 NJJAWQVEKMNBIL-FQEVSTJZSA-N 470.573 5.031 0 40 JKAB O=C(O)c1sc([C@H]2CCCN2C(=O)CCc2ccccc2)nc1CCc1ccc(F)cc1 257331243 XRYLUTOTMMTCHF-OAQYLSRUSA-N 452.551 5.062 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1 408583054 YKDSKIHRFDJBSB-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(OC(C)C)cc3)cc2)S(C)(=O)=O)cc1 408609630 PKORGHPPYAMQNG-UHFFFAOYSA-N 452.576 5.001 0 40 JKAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1ccc(Oc2ccccc2)cc1 408646087 NURBPENKOCQCNE-UHFFFAOYSA-N 474.340 6.127 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccc(Cl)c(Cl)c1 408654989 CFVCLYZFLHUKPY-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(C)c(C)c3)cc2)cc1 408660981 AIIDGPOYPRMQGF-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB O=C(COC(=O)CN(Cc1ccccc1)Cc1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 408665508 FPLFNMTXUAUPLP-UHFFFAOYSA-N 490.909 5.543 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2C)cc1 408666323 HHXJLEKRWUUYRD-UHFFFAOYSA-N 496.947 5.350 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccccc3)c(Br)c2)C1=O 408807686 DMNDBTYTECFYIV-DHDCSXOGSA-N 483.181 5.457 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C1=O 408919257 VJRUMXLRIGGWEM-QDBPJBAASA-N 471.940 5.035 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccccc2)cc1 408922613 CTRZMMPTYQLJTE-UHFFFAOYSA-N 461.008 5.321 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccccc1 409006429 JLZWJKBKLROCJP-BWAHOGKJSA-N 459.567 5.943 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccc(F)cc1 409055013 PACSWPYRJQIWIB-IWIPYMOSSA-N 479.529 6.053 0 40 JKAB COc1cc(CNc2ccc(C)cc2)cc(I)c1OCc1ccccc1F 409110133 SCJHCEWTUWTNGU-UHFFFAOYSA-N 477.317 5.938 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1ccc(C)cc1 409127203 DAGMFOUGFNRXBO-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CCOc4ccc5c(c4)OCO5)c4ccccc34)C2=O)cc1 409129841 MKBFQYXDHMFROW-WGARJPEWSA-N 498.560 5.998 0 40 JKAB COC(=O)COc1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1 409169777 ZWPIYJBSRSDGJL-SSEXGKCCSA-N 492.575 5.913 0 40 JKAB O=C1OC(c2ccccc2Cl)=N/C1=C\c1cc(Br)ccc1OC(=O)c1ccccc1 409195221 SITWZSFXWMUAKN-UYRXBGFRSA-N 482.717 5.666 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 409368108 ROVZQMCABXGWQW-XMMPIXPASA-N 497.378 5.901 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(Cl)c(C)cc2OCC(=O)O)cc1-c1ccc(F)cc1 585264577 HLOFLFRRUYZXLR-UHFFFAOYSA-N 480.923 5.838 0 40 JKAB COc1cccc(-c2cc(-c3cc(Cl)ccc3OCC(=O)O)nn2Cc2ccccc2)c1OC 585264581 HZTXCRVJRDFNGD-UHFFFAOYSA-N 478.932 5.399 0 40 JKAB CN1CCC(NC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCC2)CCCCCO3)CC1 643579915 LCASKZONBBKEFS-UHFFFAOYSA-N 475.677 5.019 0 40 JKAB O=C(CC1c2ccccc2Oc2ccccc21)N1CCC[C@@]2(CC1)CN(c1ccccc1)C(=O)O2 1848355957 YIHVMZPGUHOBKL-GDLZYMKVSA-N 468.553 5.722 0 40 JKAB Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1 1857524181 CGDYRZUPKPBLND-UHFFFAOYSA-N 453.481 5.557 0 40 JKAB CCOc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 638546 LDHPKJGTUHFJBM-UHFFFAOYSA-N 493.412 5.222 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 888335 BQKVMBGVRULMBX-UHFFFAOYSA-N 480.977 5.239 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccccc1 900636 YFRJITADXSJXOV-UHFFFAOYSA-N 464.978 5.386 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(COc3ccccc3C)n2Cc2ccccc2)c1 916305 FBCSHGWYOLMCNG-UHFFFAOYSA-N 458.587 5.253 0 40 JKAB Nc1ccc(-c2nc3cc(S(=O)(=O)c4ccc5nc(-c6ccc(N)cc6)oc5c4)ccc3o2)cc1 1096800 VFXNBXDUZOYGBH-UHFFFAOYSA-N 482.521 5.300 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc5c(c4)OCO5)cc23)cc1 1238163 NYQDLJFKBMIZFA-UHFFFAOYSA-N 450.498 5.030 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccc(Cl)cc3)cc12 1371664 PXEMGGUMLBDFJS-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1C 1378372 XAEAXAKGLLFRMC-UHFFFAOYSA-N 451.979 6.094 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNc1ccc(C(C)C)cc1 2083410 CPVYFNMMRNKHPJ-PMERELPUSA-N 488.675 8.189 0 40 JKAB COC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)sc2c1CC[C@@H](C)C2 2106672 QHUBFQBQMYFHGP-GFCCVEGCSA-N 487.672 5.274 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SCc4ccccc4)n(-c4ccc(C)cc4)c(=O)c23)CO1 2115866 VESWSKVXKQNLMU-SANMLTNESA-N 462.640 6.289 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCc4ccc(Br)cc4)c23)CO1 2214973 NAWWUTIEDXFUEV-HXUWFJFHSA-N 481.506 6.709 0 40 JKAB CCCCCOC(=O)c1c(NC(=O)c2ccco2)n(C2CCCCC2)c2nc3ccccc3nc12 2279643 SXCKYASRRBMCGI-UHFFFAOYSA-N 474.561 6.282 0 40 JKAB CCCCCCSc1nc2ccc(I)cc2c(=O)n1-c1ccc(C)cc1 2300898 VOLZIXDTCUOSJT-UHFFFAOYSA-N 478.399 5.971 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(Cl)cc2)c1 2325607 PXCVIVPSTDRSHD-UHFFFAOYSA-N 469.035 5.921 0 40 JKAB Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1C1CCCCCC1 2346355 AXXIXJXAQJOLOI-UHFFFAOYSA-N 454.983 5.548 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)s1 2436250 WWCYKEBMVABWAK-IBGZPJMESA-N 465.962 5.654 0 40 JKAB O=C(O)c1c(Sc2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc2ccc(Cl)cc12 2576535 AMGCQLZXQVUYMV-UHFFFAOYSA-N 460.769 7.711 0 40 JKAB Cc1nc(Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c2c3c(sc2n1)C[C@H](C)CC3 2636740 QEOWZPJOTJMJCR-UKRRQHHQSA-N 483.688 5.775 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2-c2cccc(C)c2)c1 2684657 FOUWEEDCCDRWFU-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3012199 QZPJHFYCEAXUKR-RDTXWAMCSA-N 499.276 5.831 0 40 JKAB O=C(CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)N1CCCCCC1 3409215 ICUWCNMEAJTWEV-UHFFFAOYSA-N 475.639 5.609 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1-c1ccccc1)C(=O)Nc1ccc(F)cc1Cl 3443414 GWIPPELQJFDSRQ-CQSZACIVSA-N 470.932 5.985 0 40 JKAB O=C(Nc1nc(-c2ccccc2Cl)cs1)c1cc(Br)ccc1OCc1ccccc1 3455908 FFNAWCHMGBBLSS-UHFFFAOYSA-N 499.817 7.057 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CNC3CCCCC3)cc12 6144609 DFWGRTKYMKXIMY-HSZRJFAPSA-N 464.606 5.086 0 40 JKAB O=C(N[C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 8399124 IFVZIQWBZLGGEC-LOYHVIPDSA-N 474.604 6.492 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5)nnc23)CCC[C@H]4C)cc1 8432648 FNBMPHZCEACRBZ-QGZVFWFLSA-N 472.639 6.135 0 40 JKAB CCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc12 8439225 OGNYOZWWBQVCDV-UHFFFAOYSA-N 480.380 5.652 0 40 JKAB CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3c(F)cccc3Cl)c2=O)cc1 8593077 JXUTVNCVUMSPSB-UHFFFAOYSA-N 458.942 5.070 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2c3c(nn2-c2ccc(Oc4ccccc4)cc2)CSC3)cc1 8793712 RBDKHBHEGFNLEG-UHFFFAOYSA-N 471.582 6.451 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)c(F)c1F 8831813 PIXPWXKGBRHMCY-UHFFFAOYSA-N 466.843 6.434 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3cccc(C)c3)CC2=O)cc1 8871529 UAWMDFBTZWUOIE-OAQYLSRUSA-N 455.558 5.343 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)n2)cc1OC 8899819 ZZRHFHKSECHZBY-UHFFFAOYSA-N 485.359 6.102 0 40 JKAB Cc1cc2nc(-c3cc(NC(=O)c4ccc(Br)cc4)ccc3Cl)oc2cc1C 8989960 NJLCITOOQSQCIW-UHFFFAOYSA-N 455.739 6.780 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1SCc1ccc(F)cc1 9038869 TXWBLIWDDYOJSM-UHFFFAOYSA-N 452.938 6.987 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9048631 KYVUXVXRGMOBEE-HXUWFJFHSA-N 489.670 5.312 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)ccc3O)nc2c1 9064924 XWKUOSMDCZWVKH-UHFFFAOYSA-N 465.962 5.472 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)ccc1OCCC(C)C 9161214 VZLXFWUDIWGHJE-HHHXNRCGSA-N 498.579 5.988 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1[C@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1 9339026 RYHUOPDWHQXKSS-MNNSJKJDSA-N 494.595 5.353 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)n1Cc1ccccc1)N(C)C 9375482 ZBPWHZBIZZMNAA-VWLOTQADSA-N 491.705 5.797 0 40 JKAB Fc1ccc([C@H]2c3cccn3CCN2C(=S)Nc2ccc(I)cc2)cc1 9391119 FFIMRQBZKLNXAT-IBGZPJMESA-N 477.346 5.034 0 40 JKAB O=c1cc(CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)nc2sc3ccccc3n12 9442909 LYRJSAXFWNCGNO-UHFFFAOYSA-N 475.045 5.832 0 40 JKAB COc1ccc(Br)cc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1cccs1)N1NC=NC1=N2 9487927 TXPJAGACERLFHL-YADHBBJMSA-N 493.386 5.323 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cs1 9493270 QHSQVHVGEJNMDE-QZMUEMGWSA-N 474.611 5.814 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(Cl)cc2Cl)cc1 9545509 NQLKDMGSYLEJQV-UHFFFAOYSA-N 493.412 5.099 0 40 JKAB CC[C@]1(C)N=C(SCC(=O)Nc2ccc(C)c(C)c2)C(c2ccc(Br)cc2)=N1 9599347 PFQJHNAMOBONOV-QFIPXVFZSA-N 458.425 5.765 0 40 JKAB CC1(C)Cc2cccc(OCc3ccc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)c2O1 9659762 GTRSZKRONWOMFO-UHFFFAOYSA-N 457.448 6.130 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC[C@@H]3CCCO3)cc2)cc1 9689865 OIBVDTRVTGHFLA-NRFANRHFSA-N 498.626 5.019 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)nnc2-c2ccncc2)cc1C 9727990 DEXHTEZPSCCGJE-KRWDZBQOSA-N 488.642 5.714 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3ccccc3C)nc3c(oc4ccccc43)c2=O)c1 9749681 CSIHRVUYHRBZFY-UHFFFAOYSA-N 485.565 5.239 0 40 JKAB CCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)s1)C1CC1 9831845 WVBMSQHIVMCINK-OAHLLOKOSA-N 452.605 5.230 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3c(oc4ccccc43)c2=O)cc1 9834424 ZWQFIYDGWHZPPI-UHFFFAOYSA-N 499.592 5.878 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)o2)c1 9885102 PTBSESPWOKNDBE-QGZVFWFLSA-N 450.589 5.153 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)nc2c1Cc1cccc(C)c1O2 9955177 GYUZPWASSKZPLF-UHFFFAOYSA-N 488.012 6.841 0 40 JKAB NC1=N[C@@H](c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)n2c(nc3ccccc32)N1 10059076 KKRHQNSGMQFWRG-VSGBNLITSA-N 483.579 5.679 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3F)ccc2C)cc1C 10112058 QQLMJDCDQGJGTP-UHFFFAOYSA-N 486.634 5.215 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10332739 GCFOMHRVWWVPCF-UHFFFAOYSA-N 497.831 6.174 0 40 JKAB CC(=O)Nc1cccc([C@H](C)N(Cc2ccccc2)C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1 11089021 ZMZJRAXWRGBXLA-KRWDZBQOSA-N 486.540 5.045 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)cc1OC 11614324 DNARCSCSLPNNJS-QFIPXVFZSA-N 470.506 5.170 0 40 JKAB CCOC(=O)c1c(N2C(=O)/C(=C\Nc3ccc(C)cc3)c3ccccc3C2=O)sc2c1CCCC2 12311947 ZTMRZOZVQTWHAU-JWGURIENSA-N 486.593 5.752 0 40 JKAB Cc1ccc(NC(=O)CNc2nc(Nc3cc(C)cc(C)c3)nc(Nc3cc(C)cc(C)c3)n2)cc1 12363369 DOEDXQHYRTYRQI-UHFFFAOYSA-N 481.604 5.952 0 40 JKAB Cc1nc(SCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)n(C[C@@H]2CCCO2)c1C 12519919 GKZHDDXFVHPVGY-QHCPKHFHSA-N 487.629 5.262 0 40 JKAB O=C(Nc1nc(-c2ccccc2)cs1)[C@H](c1ccccc1)N1CCN(c2ccccc2)CC1 12569580 SWYKEXPOJRRXQM-VWLOTQADSA-N 454.599 5.312 0 40 JKAB Cc1ccc([P@@](=Nc2ccc(C)c(Cl)c2)(Oc2cccc(Br)c2)C(C)(C)C)o1 12575355 MDOALXZZGZIIHK-MUUNZHRXSA-N 480.770 8.263 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)c2ccccc2)sc2c1CC[C@H](C)C2 12915033 KWQSNBCZXYZULC-UUOWRZLLSA-N 491.609 5.895 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13064648 SRENEUMAFPSUGO-AREMUKBSSA-N 470.621 5.076 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1 13099095 GDKAELIHFKHMPF-UHFFFAOYSA-N 481.573 6.173 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)c1 13129359 YASDKELYLJUWCQ-UHFFFAOYSA-N 470.594 5.951 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13494622 WHBXVIUMSRMNGH-HSZRJFAPSA-N 458.610 5.122 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495907 VQYRZONXLIRGIT-MHZLTWQESA-N 498.675 5.751 0 40 JKAB COc1ccc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498729 RIBNELJUSIBAQI-RUZDIDTESA-N 478.641 5.170 0 40 JKAB Cc1nnc(NC(=O)CSc2nc(Cc3ccccc3)nc3sc4c(c23)CCCC4)s1 13510539 XHYXKIPAAJOQAR-UHFFFAOYSA-N 467.645 5.052 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Br)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 13582358 CIVBBXOPQCRVEW-QHAWAJNXSA-N 483.749 5.154 0 40 JKAB O=C(NCCSCc1ccccc1F)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 13613463 SIWYMCXXWDXVMP-SANMLTNESA-N 480.630 5.263 0 40 JKAB O=C(Nc1cccc2ccccc12)c1cccc(NC(=O)c2cccc3c(Br)cccc23)c1 13614616 YNVMSIVEXFOCSG-UHFFFAOYSA-N 495.376 7.260 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13677250 PQJYIGOYFOEBPU-AWEZNQCLSA-N 475.825 5.136 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715599 IWALLSRSAXGGSE-DFFJHKNISA-N 484.637 5.477 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2OC)cc1OC 13776871 KMYYQNBHYQMGBJ-CJFMBICVSA-N 450.922 5.608 0 40 JKAB COc1cccc(Cn2nc(-c3cccc(OC)c3)c(Br)c2-c2cccc(OC)c2)c1 13960453 JBJPJMMFHQPKHJ-UHFFFAOYSA-N 479.374 6.054 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Sc1nnc(C2CC2)n1C1CC1)c1ccccc1 14065976 XOVOOMJLPZXOIC-IBGZPJMESA-N 492.954 6.635 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c(C)n1[C@H]1CCS(=O)(=O)C1 14240884 XLNHCRBZRHOEEX-FQEVSTJZSA-N 491.638 5.050 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OC(C)C)c4)cc3n2)c(C)c1 14272830 QXHAJWXCCVXOKT-UHFFFAOYSA-N 471.605 5.923 0 40 JKAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 14775539 OOCOIERVYIKILA-UHFFFAOYSA-N 497.570 6.463 0 40 JKAB CCCCc1ccc(NC2=C[C@@H](c3ccc(OC)cc3OC)N(c3ccc(CCCC)cc3)C2=O)cc1 15304703 VMFXMGJRAQQCEA-PMERELPUSA-N 498.667 7.473 0 40 JKAB CCCCCc1nnc(NC(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)s1 15324535 IQBYJZDRZLHEQY-GCJKJVERSA-N 468.648 5.764 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cc5c(=O)n6cccc(C)c6nc5s4)cc3)sc2c1 15441530 CKXTVILYJMDRSA-UHFFFAOYSA-N 482.590 6.055 0 40 JKAB CCOc1cc(CNC2CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16688536 CCFXUMNENHOAOY-UHFFFAOYSA-N 487.265 7.156 0 40 JKAB Cc1ccc(-c2nn(CC(=O)c3ccc(Br)cc3)c(=S)n2-c2ccccc2)cc1 16769682 SYLWRZIAIDUWJQ-UHFFFAOYSA-N 464.388 6.024 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3c([nH]c4ccccc43)c2=O)cc1 17052087 UMVNEVJJRLHQBX-UHFFFAOYSA-N 489.000 5.868 0 40 JKAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 20050815 VUZWZGHMBCFROI-OAHLLOKOSA-N 479.385 5.509 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1-c1ccc(CO)o1 20151130 IKWTZORCUPDVLD-WEVVVXLNSA-N 484.335 6.666 0 40 JKAB CCn1c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs/c1=N\c1ccc(C)c(C)c1 20215452 KCMOWWJWCKBOIH-IZHYLOQSSA-N 455.649 5.260 0 40 JKAB COc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)CCC3CCCCC3)c1)O[C@@H]1CCCC[C@H]21 20247777 LLFCQXHGDPMUTB-BBANNHEPSA-N 477.645 7.149 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)cc1 20412074 FCIXZRMVEJOPLJ-UHFFFAOYSA-N 477.542 5.038 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)c1 20867847 SEUNGFYJBOYSFW-UHFFFAOYSA-N 466.493 5.969 0 40 JKAB Cc1cc2nc(N3CN(C[C@@H]4CCCO4)CN(c4nc5cc(C)c(C)cc5s4)C3)sc2cc1C 21123027 FRUPPLNGQBGVPM-FQEVSTJZSA-N 493.702 5.820 0 40 JKAB O=c1[nH]c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2scc(-c3ccccc3)c12 22038268 KPKXNDQNDBXFHI-UHFFFAOYSA-N 492.648 5.559 0 40 JKAB CCOc1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 22277651 SXCGRXGVCBEMKB-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 22429471 RZBBCZIEPYEVIC-UHFFFAOYSA-N 475.035 5.594 0 40 JKAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22430727 YKEKEVGNXMTEQK-OAQYLSRUSA-N 480.630 5.200 0 40 JKAB Cc1nc2sc([C@@H](c3cccc(Cl)c3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1 23157784 FGCYBEOLTKRYBW-LJQANCHMSA-N 474.417 5.023 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O 27529556 PNEAWRLFOYBJQS-UHFFFAOYSA-N 459.178 5.263 0 40 JKAB Cc1ccc([C@@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCCCC2)cc1 27584679 OYKOCHRARRXZLL-OAQYLSRUSA-N 455.396 5.769 0 40 JKAB COc1ccc(Cl)cc1NC(=O)Nc1nn(Cc2ccc(F)cc2)cc1Br 27916961 IFLIDRYDNYDJEF-UHFFFAOYSA-N 453.699 5.139 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1 32112034 QXBLQASWZPVUSY-UHFFFAOYSA-N 469.324 6.561 0 40 JKAB O=C(Nc1nc2ccc(N3CCOCC3)cc2s1)c1sc2cc(Cl)ccc2c1Cl 32127194 OAIHNUQIFJHFNV-UHFFFAOYSA-N 464.399 5.907 0 40 JKAB O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1sc2cc(Cl)ccc2c1Cl 33473889 YDRKOOXMYYLXIN-UHFFFAOYSA-N 498.420 6.069 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 35269882 HGMUODUGCXTONA-UHFFFAOYSA-N 466.006 6.017 0 40 JKAB CCOCCNc1nc(Nc2ccc(SC(F)F)cc2)c2cnn(-c3ccccc3)c2n1 35681998 GSZCEZITTYSJQN-UHFFFAOYSA-N 456.522 5.322 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)N1c1ccc(Cl)c(Cl)c1 39861017 XPJNVPPDXMHFFZ-NHDPSOOVSA-N 490.795 7.467 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 44840358 GFZFZCOMMCDNMA-OAQYLSRUSA-N 472.994 5.554 0 40 JKAB COc1cc(Br)c(OC(C)=O)c(/C=C/c2ccc3cccc(OC(C)=O)c3n2)c1 44973386 QLQSRXSYKWUNNE-CSKARUKUSA-N 456.292 5.027 0 40 JKAB Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cccc(Cl)c5C)n4ccn3n2)cc1 45971321 SBRXLBZTJPUTHP-UHFFFAOYSA-N 462.966 5.045 0 40 JKAB O=c1/c(=C\c2ccccc2)sc2n1[C@H](c1ccccc1)C1=C(N=2)/C(=C/c2ccccc2)CCC1 51329676 PYQNIOYPGFEFOQ-OBKQAYKLSA-N 460.602 5.483 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CNCc1ccccc1 54581978 LDBJSKJJQXLSCH-UHFFFAOYSA-N 470.594 5.987 0 40 JKAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)c3cccc(OCc4cccnc4)c3)n2)cc1 59274940 LCNZIBPZWOTGFM-KRWDZBQOSA-N 472.570 5.234 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc2nc(SCC(=O)Nc3nccs3)sc2c1 59417649 OLCWMRZMZYIFRG-RMKNXTFCSA-N 452.586 5.136 0 40 JKAB CCOc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C2CCCCC2)cc1 70503693 DFJOZVDKSSROOM-UHFFFAOYSA-N 456.011 6.477 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1cccc2ncccc12 79046984 POFYSLJVTURJLH-AREMUKBSSA-N 458.521 5.441 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cc1 85879240 UUBUGWBCOVAQKJ-JYFHCDHNSA-N 471.601 5.095 0 40 JKAB biogenic Cc1cc(-c2c(C)nn(-c3nc(-c4ccc(Cl)cc4Cl)cs3)c2O)n(-c2ccccc2)n1 100334551 FIJRWSISYQTAME-UHFFFAOYSA-N 482.396 6.478 0 40 JKAB O=C(O)C12C[C@@H]3C[C@@H](C1)CC(n1ncc(Nc4cccc(C(F)(F)F)c4)c(Cl)c1=O)(C3)C2 101268314 KTOSLFZUUZNLMP-VRTLLEBXSA-N 467.875 5.039 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 102219817 PWJBSSREDWBQEO-FGJSELGCSA-N 490.673 5.290 0 40 JKAB OC1=C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2cc(F)cc(F)c2)C[C@H](c2cccs2)C1 102708578 WMXCIPKMYKPOAK-XYZCENFISA-N 452.408 5.702 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccnn3C3CCCCC3)c3ccccc3C2=O)cc1 102773904 VVYLLPLUYISJRB-MOHJPFBDSA-N 484.556 5.205 0 40 JKAB Cc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3N=C3CC(C)(C)CC(O)=C32)cc(C)c1O 102929185 VLPMLLIPDHKRQJ-MHZLTWQESA-N 466.581 7.111 0 40 JKAB CCOC(=O)c1c(N/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)c3ccccc32)sc(C)c1C 103004211 XMHNIZBIIJXPKH-HYARGMPZSA-N 490.581 5.186 0 40 JKAB CCOc1cc(CN[C@@H](C)c2ccccn2)ccc1OCC(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 103835440 XILFFZIZMULQHO-PGKWVRKKSA-N 465.638 5.137 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccccc2F)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 108521389 FYVWOXLHBWEHRJ-PCEYSVKOSA-N 494.566 5.414 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@@]21C 118923364 CHGXNBNSBAPZDU-DTHNQABZSA-N 482.671 8.502 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OC(C)=O 214404267 ZJMLCEKELDGYHC-DJKKODMXSA-N 466.342 5.554 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1Cc1ccc(F)cc1Cl 215135538 VQVTYUVTIIWWLX-GIJQJNRQSA-N 482.747 7.282 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222539960 FWNYGYCTJJVFCV-CVDCTZTESA-N 475.029 5.066 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 222556019 JGKCCMYPJOPSQD-SSEXGKCCSA-N 498.667 5.635 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 222630587 NOFJODNQWKAVRS-QGZVFWFLSA-N 477.468 5.014 0 40 JKAB CC[C@@H](C(=O)NCc1cccc2ccccc12)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222885111 HXQNMYOTMWHVNJ-NRFANRHFSA-N 465.402 5.008 0 40 JKAB Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 223012922 MDWDOCXELNWVJU-INIZCTEOSA-N 499.866 5.974 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223127129 QDXYCSZTWHOHOT-SANMLTNESA-N 495.088 5.989 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223227901 QZEVDQIRDQPBIQ-QFIPXVFZSA-N 477.048 6.196 0 40 JKAB COc1ccc(CN(C(=O)C(C)C)[C@@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1 223271274 UQCCYWMLCASONE-MHZLTWQESA-N 462.634 5.298 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223370723 MAPGXKQGNCYABC-SFHVURJKSA-N 462.204 5.396 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccc(OC)cc3)o2)cc1 223446398 AHHLEFSFWWZLBI-CLJLJLNGSA-N 499.592 5.310 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1cccnc1 223886296 MKYCVSFZEWIDGI-KAYWLYCHSA-N 482.657 5.186 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1 223891823 AJRJFMSRWURATQ-CLJLJLNGSA-N 486.666 6.377 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223953809 DBENJPROSZUVEK-HNNXBMFYSA-N 471.812 5.196 0 40 JKAB C[C@H]1C[C@H](C)CN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)cn2)C1 224023062 RCTBACQEENFEMF-OALUTQOASA-N 473.086 5.252 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1Cl 224032852 QRAMUIAVJYQRIS-JWQCQUIFSA-N 489.984 6.209 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 224107600 GSWPCKODSPDBJD-NDEPHWFRSA-N 488.697 5.703 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1C 224283255 KAHIQJZGDXUPBA-UIOOFZCWSA-N 483.593 6.142 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 224314917 SSVYLHNLJBFDIR-XMMPIXPASA-N 473.082 5.830 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224324360 FBIWMFKKKCLPSN-JOCHJYFZSA-N 481.851 6.056 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224422319 LBJBHESIKMOTQF-HSZRJFAPSA-N 477.476 6.167 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1nnc(-c2ccccc2)s1)S(=O)(=O)c1ccccc1 224424993 KVFNSNAADBKJMJ-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccc(Cl)cc1 224505896 UZLSLWIJNFSDBO-RMKNXTFCSA-N 491.031 5.789 0 40 JKAB Cc1ccc(CN(C(=O)CCc2cccc3ccccc23)[C@H](C)C(=O)NC2CCCCC2)cc1 224755915 ZGABLKBIHUNMDA-HSZRJFAPSA-N 456.630 5.947 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224841128 STNBOBPMGSSLPN-HSZRJFAPSA-N 486.631 6.214 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)S(C)(=O)=O)c1 224892010 RINVXJNSVPOSPW-UHFFFAOYSA-N 492.519 5.421 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 224908419 ORISYOGYGQKXEI-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224930906 AHLNUVHICGJWKS-AREMUKBSSA-N 478.633 5.391 0 40 JKAB O=C(NCc1ccccc1Cl)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224940133 QTRLASBLZHFRBB-UHFFFAOYSA-N 467.750 6.355 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224951970 BXZIFJUVZFHICA-HHHXNRCGSA-N 460.593 5.150 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)c(Cl)c1 224975245 MDYURGNXHGWHAJ-UHFFFAOYSA-N 484.449 5.169 0 40 JKAB Cc1ccc2[nH]c(-c3ccc(C(=O)Nc4cc(Cl)ccc4Oc4ccccc4)cc3)nc2c1 225264100 JYDLDYVGRLFVQX-UHFFFAOYSA-N 453.929 7.236 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 225266566 MEOKGXHHXKHQTJ-UHFFFAOYSA-N 473.701 5.740 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(OCc3ccccc3)cc2)c1 225395875 GRMAKXMLWGLKLD-ITYLOYPMSA-N 452.510 5.577 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225488519 UYTHJCFAFSPZGC-JTSKRJEESA-N 481.489 5.949 0 40 JKAB Cc1ccc([C@@H](NC(=S)Nc2ccc(CSc3ccccc3)cc2)c2ccccc2)cc1 225509809 QRSAOKVAWFXZEG-MHZLTWQESA-N 454.664 7.363 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 225524319 TUIUGYHVCYAJBT-RUZDIDTESA-N 481.061 5.268 0 40 JKAB Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3SCc3ccc(Cl)cc3)ccc21 225680747 CWJQCPMMUUFREM-UHFFFAOYSA-N 477.032 5.347 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1 225751093 OFMUYMSBDBOSHK-OFVILXPXSA-N 470.679 5.267 0 40 JKAB C[C@H](NC(=O)[C@@H](C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2)C12CC3CC(CC(C3)C1)C2)[C@H]1C[C@H]2CC[C@H]1C2 239403222 RQIKJHBGAARHAO-WNVIKFQGSA-N 480.737 5.701 0 40 JKAB CSc1ccc([C@@H]2Nn3c(nnc3[C@H]3CCCO3)S[C@H]2C(=O)c2ccc(C)c(C)c2)cc1 245237810 XKJZXHRPGZQTAP-RZUBCFFCSA-N 466.632 5.110 0 40 JKAB CC1(C)CCCN(CCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5CCC(=O)[C@@]5(C)CC[C@H]43)C2)C1 252441509 ZRQKIWOCYULNCN-GXNNKDHRSA-N 455.683 5.942 0 40 JKAB O=C(c1ccc(OCCN2CCCC2)cc1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257246860 IWDPLUKIIYHOIV-RUZDIDTESA-N 477.008 5.249 0 40 JKAB C[C@@]12C[C@H]3[C@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)c1cc(-c2ccc(F)cc2)no1 257272369 NCDUQEGIANVOPV-RJOFQKBRSA-N 459.565 5.227 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CCCN(C(=O)c3ccccc3)C2)ccc1Cl 257273022 NEXMBJQXZKUHKC-HHHXNRCGSA-N 469.025 5.352 0 40 JKAB CCc1ccc([C@H]2CN(Cc3ccc4c(c3)Cc3ccccc3-4)[C@@H]3CCN(C(=O)COC)C[C@H]23)cc1 257278548 OCRDTHOTEGXOJD-JFHPUIQFSA-N 480.652 5.283 0 40 JKAB Cc1nc2cc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(Cl)c5)n4)C3)ccc2n1CCO 257344318 ZWQNHUDGXFWIKI-NRFANRHFSA-N 474.992 5.072 0 40 JKAB CCc1cccc(CC)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408529451 HVEHVBFZMPNPFO-HSZRJFAPSA-N 450.604 5.004 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)cc1Cl 408597267 YGLKPQSWOIAIMG-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408598307 YZJSQRPPWCCHLR-HXUWFJFHSA-N 477.413 5.139 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408643313 RFXPBXKLWMWBAA-HNNXBMFYSA-N 457.755 5.556 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)c1 408644467 FZFHOLBSFCGVIF-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 408664885 LCASDVDFKOERPB-NHCICSSKSA-N 451.563 5.408 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc4ccccc4c3)nn2-c2cccc(Cl)c2C)cc1 408698109 NRSRZUHACHHQBF-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408698847 QABZUJZFFPOGGD-UHFFFAOYSA-N 471.775 6.709 0 40 JKAB O=C1S/C(=C\c2cc(Cl)cc(Br)c2O)C(=O)N1c1ccc(Cl)c(Cl)c1 408725487 KRUKAXXERJZQKQ-PQMHYQBVSA-N 479.566 6.356 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)c(Cl)c2)N[C@H]1c1ccccc1OCC 408985845 BFYPRIOZRIJCOJ-NRFANRHFSA-N 479.429 6.163 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1O[C@H](C)CC 409171825 BIRNTHRAMYDHAD-VBEHJTROSA-N 493.785 5.776 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc(C)cc3)C(=O)O2)cc1OCC 409191035 RMBORJGHZLPHMW-JWGURIENSA-N 471.509 5.356 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1c1cccc(Cl)c1 409215005 ZBSPCXUDAYJAKJ-JFLMPSFJSA-N 495.003 7.737 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O)c1ccccc1 409224720 NNCPOSKAWJBOQU-FSJBWODESA-N 498.387 6.492 0 40 JKAB Cc1cccc(NCc2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)c1 409263252 LWNWLORZZVFIPP-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OC(F)F 409353341 JHIGYTPPTVVOHA-ZDLGFXPLSA-N 467.877 5.259 0 40 JKAB O=C(CCn1ccc2ccc(Cl)cc21)N1CCN(c2nc(-c3ccccc3)cs2)CC1 526052453 GHJIBWWPNZJLBN-UHFFFAOYSA-N 450.995 5.157 0 40 JKAB CSCCc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1 609017644 VXWOCZPDEBISOF-RUZDIDTESA-N 492.044 5.707 0 40 JKAB CC(C)n1cc(CN2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)c2ccccc21 643562478 WBKKSYLTPGOYJI-XMMPIXPASA-N 487.688 6.115 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N[C@H]1C[C@@H](c2cccc(Cl)c2Cl)O[C@H]2CCCC[C@H]12 1848357481 LKDKZWQEJJQREV-SEVLPDGMSA-N 452.809 6.395 0 40 JKAB CCCN(Cc1ccccc1)[C@@H](c1cc2cc(OCC)ccc2[nH]c1=O)c1nnnn1C1CCCC1 911783 JACRETCPEUZBCS-SANMLTNESA-N 486.620 5.030 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2-c2ccccc2)cc1OC 976609 ATPBUNIUVJMARP-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1 995983 BEWXLDBLPXTYMK-UHFFFAOYSA-N 495.608 5.772 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4ccc(Br)cc4)=NN3C(C)=O)c(Cl)nc2c1 1302300 XTYQYFCBTBYZBW-FQEVSTJZSA-N 458.743 5.357 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)nc1-c1ccccc1 1509272 UYWPAZDGHDPKGR-UHFFFAOYSA-N 456.523 5.470 0 40 JKAB COc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1OCc1ccc(F)cc1 2083995 WVCGVKFLWCZHHL-JAIQZWGSSA-N 482.305 5.520 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)cc1 2103618 HWEUNHMVJLXNQL-HHHXNRCGSA-N 467.565 6.021 0 40 JKAB biogenic CCOC(=O)C1=NN(c2ccc(Cl)cc2)C2=NC(c3ccccc3)=C[C@H](c3ccccc3)N12 2181143 HZNVIUMVBLPRRZ-HSZRJFAPSA-N 456.933 5.491 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(SCc4ccccc4)n(C4CCCCC4)c(=O)c23)C1 2183448 FNOVINXWCQOQNF-LJQANCHMSA-N 466.716 7.407 0 40 JKAB CC(C)(C)c1cc(N2CCC(Cc3ccccc3)CC2)n2ncc(-c3ccc(Cl)cc3)c2n1 2196510 PSRCIQUZDOYFMB-UHFFFAOYSA-N 459.037 6.806 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)Nc1ccc(F)c(Cl)c1 2228155 PLGRJJLWZFNVPR-UHFFFAOYSA-N 472.929 5.022 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccccc1F 2228613 QOWZREVHBAXFFT-UHFFFAOYSA-N 468.941 5.370 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccc(C)cc1 2255119 LGIQPRFPHAMPBU-ZEQRLZLVSA-N 490.991 6.661 0 40 JKAB CSc1nc2n(n1)[C@@H](c1cccs1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccccc1 2255874 SJFKILHMGXXOPB-LEWJYISDSA-N 465.003 6.275 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(Cl)cc2)cc1 2338603 RSTKDDBHFXWNKI-UHFFFAOYSA-N 479.005 5.793 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2cccc(C)c2C)cc1 2348839 OPEVWVJWPGYGEA-UHFFFAOYSA-N 456.586 6.328 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1ccccc1F 2428705 OOFIBPGLZOLYGP-FQEVSTJZSA-N 474.326 5.055 0 40 JKAB CCCCc1ccc(-n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1 2435329 MSRFZTJHHNTJIV-UHFFFAOYSA-N 467.617 6.119 0 40 JKAB CCCSc1nc(SCC(=O)Nc2nccs2)c2c3c(sc2n1)COC(C)(C)C3 2445556 UHKOYJDAVRLKOT-UHFFFAOYSA-N 466.679 5.232 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OCC(=O)OC(C)(C)C)ccc3c2=O)cc1 2449131 DGIJBRDRQJFYHY-UHFFFAOYSA-N 450.409 5.208 0 40 JKAB biogenic CCOc1ccc(-n2c(SCc3ccc(Br)cc3)nc3c(c2=O)SCC3)cc1 2719935 AIEUSEGSGFHWAU-UHFFFAOYSA-N 475.433 5.334 0 40 JKAB CC[C@@H](C)Sc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Br)cc1 2721804 RQEMJSTZQNDBQD-LLVKDONJSA-N 458.424 5.889 0 40 JKAB COc1ccc(NC(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3C)NC(=O)c2ccccc2)cc1 2990416 ZXXIPASCCVYDOE-XHPQRKPJSA-N 475.548 5.750 0 40 JKAB Cc1ccc(-c2nc3cc(/N=C/c4cccc(I)c4)ccc3o2)cc1C 3114068 SMOULGVMUCZIDB-ZMOGYAJESA-N 452.295 6.467 0 40 JKAB CC1=CC(C)(C)N(C(=O)c2ccc(F)cc2)c2ccc([C@@]3(C)c4ccccc4NC(C)(C)[C@@H]3C)cc21 3139613 AHVFUWHJXQKDDY-MNAQKMTRSA-N 482.643 7.814 0 40 JKAB COc1ccc(NC(=O)c2ccc(Oc3ccc(NC(=O)c4ccc(OC)cc4)cc3)cc2)cc1 3186876 CAUGHWCFQUZLLJ-UHFFFAOYSA-N 468.509 6.001 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2[C@@H](C)CCC[C@@H]2C)sc2c1CCCC2 3193242 ZGWXUCHEFVVSPO-IRXDYDNUSA-N 464.635 6.258 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C 3220292 FWCZMBKELPYLRY-IBGZPJMESA-N 477.310 5.939 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1 3236731 OKQQMJKSULULHW-HXUWFJFHSA-N 481.625 5.645 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccccc2nc1SCC(=O)Nc1ccccc1C 3245250 RPAFLYSDXNUWNA-UHFFFAOYSA-N 488.638 5.708 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nc2ccccc2c(=O)n1Cc1ccccc1 3284006 UNIREBUHKHSDMY-UHFFFAOYSA-N 470.550 5.660 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)n1C 3303715 MTTWISACEKKDKD-UHFFFAOYSA-N 468.582 5.624 0 40 JKAB Cc1ccc(Oc2ccccc2NC(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cc1 3336839 PGJILYZHNWQUMB-UHFFFAOYSA-N 497.645 7.812 0 40 JKAB Cc1ccc(-n2c(C)nnc2SCC(=O)NCCC(c2ccccc2)c2ccccc2)cc1 3491027 WIFVFSHBYLPDMZ-UHFFFAOYSA-N 456.615 5.315 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c1 4122020 DCJWUEUMXJHEGF-UHFFFAOYSA-N 461.434 5.269 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC[C@@H]2[C@@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]23C)C1(C)C 4721044 XFGCWXJSPYRAAG-JUYRHBHQSA-N 484.765 7.808 0 40 JKAB biogenic,in-vitro CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)Cc2cn[nH]c2C(C)(C)[C@@H]1CC3 4879077 SMQCZTCQVNAEAQ-YRVWSMEOSA-N 450.755 8.635 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3ccc(CC)cc3cc2C)sc(C(C)=O)c1C 6135381 BHTAIDIMMJWXDK-UHFFFAOYSA-N 470.616 5.586 0 40 JKAB CCc1cccc(C)c1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2c1N 6135411 WZHIENUZRFQZTC-UHFFFAOYSA-N 498.051 7.989 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 6924449 BSRVDYHIGDJGAI-UHFFFAOYSA-N 463.320 7.216 0 40 JKAB COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(OC)cc2)C[C@@H]3C(F)(F)F)cc1 6973629 AFQMQULOBASPDE-ZWKOTPCHSA-N 494.901 5.144 0 40 JKAB COC(=O)C1=NN(c2ccc(C)cc2)[C@]2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1 8437976 WOXWIVMADVCQMS-XFVSTGHKSA-N 487.606 5.467 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1F)c1ccccc1F 8810690 YFIBNNOSHJKTDG-UHFFFAOYSA-N 456.392 5.037 0 40 JKAB CCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 8833078 ZYVSJUYSPIYLPG-DHZHZOJOSA-N 488.396 6.128 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c(/C=C/c2ccccc2OC)nc2ccccc21)[C@@H](C)COC 8835102 OOYORMTXXRXSGK-AWXSUDRSSA-N 497.639 6.154 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)c2C(N)=O)C1 8896491 ALJXMDQXBYIHGD-LLVKDONJSA-N 484.474 5.432 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)ccc3o2)c1 8899914 RVLNWSAJZIJLOB-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)cc1 8917504 NAJWMLNSGABBPR-UHFFFAOYSA-N 478.508 5.100 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 8927647 JCQVZUKKULENAM-IBGZPJMESA-N 458.381 5.578 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1 9064536 SENGYJVNWWWFGL-UHFFFAOYSA-N 473.554 5.601 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3)n2-c2ccccc2)cc1 9095815 XEHQFUOWEHAGDK-LJQANCHMSA-N 472.570 5.341 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)c1cccs1 9167646 YOGBIJQYNSBJFH-MRXNPFEDSA-N 452.580 5.164 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2CC)cc1 9237051 WHXDVHFIYCRGDB-ZEQRLZLVSA-N 485.613 5.304 0 40 JKAB Cc1[nH]c2ccc(Cl)cc2c1CCNC(=S)Nc1ccc(I)cc1 9382781 TZOHPCHKGCXXJE-UHFFFAOYSA-N 469.779 5.263 0 40 JKAB O=C(Nc1cccc(-c2nc3cccnc3s2)c1)c1cc2cc(Br)ccc2oc1=O 9403947 AFMZMUZBYIFVTJ-UHFFFAOYSA-N 478.327 5.480 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)cc1 9453479 VEFOUIWKLXKACY-QFIPXVFZSA-N 454.507 5.551 0 40 JKAB Cc1cc(CSc2ccccc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)no1 9502229 FPMYRZLMSQTEAP-UHFFFAOYSA-N 485.631 5.011 0 40 JKAB CCn1c(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)nnc1-c1ccoc1C 9502650 UQUSUVFDZZREJK-UHFFFAOYSA-N 456.587 5.459 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@@H](C)O)cc4)c(Cl)c3N2)cc1 9781037 HDWPAJWJBOYYBC-NXOUGTEYSA-N 494.901 5.511 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 9892772 LZSSGCZXIZVJTO-KRWDZBQOSA-N 467.533 5.001 0 40 JKAB C[C@@]12C[C@@H](c3ccccc3O1)N(C(=O)c1ccc(Cl)cc1Cl)C(=O)N2c1ccc(Cl)cc1 9938345 GVYUFTIHUNNDRQ-RDPSFJRHSA-N 487.770 6.969 0 40 JKAB Cc1ccc(-c2ccc([C@H]3N=C(O)c4c(sc5c4CC[C@H](C(C)(C)C)C5)N3)o2)cc1Cl 10058987 ZVLWNUCXWOWYQE-NYHFZMIOSA-N 455.023 7.550 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)c4cccc5c(Br)cccc45)cc3)oc2cc1C 10120389 HSZSHUABJIQZGW-UHFFFAOYSA-N 485.381 6.957 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](NCc1ccc2c(c1)OCO2)c1ccccc1 10215048 YHUOLMUFSXWPDR-OAQYLSRUSA-N 462.855 5.557 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1C 10327786 NZJAKYWAFAKCDU-UHFFFAOYSA-N 462.921 5.161 0 40 JKAB O=C(c1cc(Br)ccc1Cl)N1CCN=C1SCc1ccc(Br)cc1 11757682 WFYCFYFACJZFPH-UHFFFAOYSA-N 488.632 5.610 0 40 JKAB COc1ccc(-c2ccc(C3=NNC(c4ccc(F)cc4)=Nc4ccc(C(C)C)cc43)cc2)cc1 12497716 DTOUUOGTPOFDRF-UHFFFAOYSA-N 463.556 7.059 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)/N=c1/sc2ccccc2n1C 12542163 ZGZKWODSOHMYLI-XMNZYIGDSA-N 457.386 5.241 0 40 JKAB CCCn1nc2ccccc2c1P(=NC(=O)c1cc(Cl)cc(Cl)c1)(N(C)C)N(C)C 12559313 SGJKWSLTOROZLT-UHFFFAOYSA-N 466.353 5.373 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N(C1CCCCC1)C1CCCCC1 12656929 IQLKIWTZGISJLP-UHFFFAOYSA-N 473.686 7.330 0 40 JKAB CCOc1ccc(C2=Nc3ccc(Br)cc3C(c3ccc(OC)cc3)=NN2)cc1 12707577 NYNGDUMMARPOGU-UHFFFAOYSA-N 450.336 5.290 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCCc2ccc(-n3cccn3)cc2)cc1 12762634 IMRGHZUUJZCZEO-UHFFFAOYSA-N 464.569 5.321 0 40 JKAB O=C(N[C@@H](Cc1ccc(-c2cccnc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 12958622 DZGDZWAEMSASLS-MHZLTWQESA-N 464.521 5.283 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)cc1 13026764 QNEVWCGMTDEGNN-HHHXNRCGSA-N 458.602 5.635 0 40 JKAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1C 13096257 FICRAVDRIMPBGW-UHFFFAOYSA-N 482.587 5.020 0 40 JKAB O=c1c2c3c(sc2nc(SCc2cc(=O)n4ccsc4n2)n1-c1ccccc1)CCCCC3 13096622 RNQVQRLLXQURBH-UHFFFAOYSA-N 492.651 5.078 0 40 JKAB C[C@H](Sc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)C(=O)NC1CC1 13112289 MDERBRJKZNVOGP-ZDUSSCGKSA-N 450.951 5.364 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13495807 OIZJWBAWLRORLH-MHZLTWQESA-N 492.627 5.067 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 13498153 MMWLKIBMYXKYSG-RUZDIDTESA-N 468.569 5.398 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500721 JEOAMJYQOUORLJ-VWLOTQADSA-N 488.636 5.130 0 40 JKAB CC(C)(C)c1cc(CSC(=S)N[C@H]2CCS(=O)(=O)C2)c(Br)c(C(C)(C)C)c1 13522834 HLJXDOPRSFCRNH-HNNXBMFYSA-N 492.570 5.339 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1C1CCCC1)Nc1ccc(C2CCCCC2)cc1 13562209 XKKFMCWKJDGIFA-UHFFFAOYSA-N 459.659 7.444 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)c(-c2cccs2)n1)C(=O)c1ccc2c(c1)CC(=O)N2 13566471 BRRJEIYFEBGHAM-LBPRGKRZSA-N 464.597 5.187 0 40 JKAB CCCCNC(=O)CCN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 13955464 XYECYFRKBKLIGU-LJAQVGFWSA-N 481.596 5.695 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccccc3)ccc2Cl)c(C)c1 14153584 FDNNBBWAXWWNAB-UHFFFAOYSA-N 475.035 5.280 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4Br)c3)nc2c1 14275556 XICDSXOMNPMAKW-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB Cc1nc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1I 14278112 NFPIYNGSRFTICX-RUDMXATFSA-N 499.135 6.213 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 14396143 AJXZTDGFLOVJHT-OAHLLOKOSA-N 479.385 5.509 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Br)cc1F)c1cc(Cl)ccc1Cl 14400431 DODVYEPAZUIDAU-UHFFFAOYSA-N 498.201 5.080 0 40 JKAB CCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)cc(Br)c1O 15945207 BMWJIDAHKGSXQH-BUXKBTBVSA-N 479.440 5.620 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CN3CCCC[C@H]3C)sc3c2CC[C@H](C(C)(C)C)C3)c1 15946817 OYOSFXQMLGPBLC-UXHICEINSA-N 481.706 6.273 0 40 JKAB O=C(NCCc1ccccc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccc2)[C@@H]2C=CC=CN21 16121493 UXDMYZYPIWJCGG-LJWNLINESA-N 483.011 5.418 0 40 JKAB O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cc(Br)ccc1Cl 16493344 XZKINTKBTJSNEO-UHFFFAOYSA-N 452.786 5.353 0 40 JKAB Cc1cccc(-n2c(-c3ccc(Br)cc3)nn(CC(=O)Nc3ccccc3C)c2=S)c1 16769215 MOERVNUIOIWHHI-UHFFFAOYSA-N 493.430 6.088 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)c3ccc4ccccc4c3)n2-c2ccc(Cl)cc2)c1 16788972 BDBLDNGMEHDFQZ-UHFFFAOYSA-N 469.997 7.024 0 40 JKAB C[C@@H]1CN(C(=O)c2c(NC(=O)c3ccccc3)sc3c2CC[C@H](C(C)(C)C)C3)C[C@@H](C)O1 17173171 PHTFAQKLTQLKNF-LMMKCTJWSA-N 454.636 5.401 0 40 JKAB CC(C)(C)[C@H]1CC[C@@H]2c3c([nH]c4ccccc34)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3[C@@H]2C1 17253580 CPQWLSMXDCOCJE-AFZMZZQISA-N 461.005 6.654 0 40 JKAB O=C(Nc1cccc2ccccc12)OCC[C@@H]1CCCCN1C(=O)Nc1cccc2ccccc12 19075449 IJXIRTSLAWNGRG-QHCPKHFHSA-N 467.569 7.018 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(Cc1ccccc1)C3 19940231 ZFAFIWCBVJIXTQ-UHFFFAOYSA-N 495.758 7.194 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 20036077 KSAWKSDNVMDBGD-HXUWFJFHSA-N 498.670 5.188 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(CN2CCc3ccccc32)cc1 20110707 DFUMHGBHJADIMX-UHFFFAOYSA-N 489.641 5.066 0 40 JKAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cc(I)ccc1Cl 20138562 NYZRAPHUQMSCRX-UHFFFAOYSA-N 467.690 5.258 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CSCc3cccc(Cl)c3)c2)cc1 20481003 AMGIMUPORDYTEN-UHFFFAOYSA-N 467.034 6.762 0 40 JKAB CSC1=NC2(CCN(C(=O)Nc3cc(Cl)ccc3C)CC2)N=C1c1ccc(C)c(C)c1 20578514 STWDXXCRQGQHNV-UHFFFAOYSA-N 455.027 5.854 0 40 JKAB Cc1ccc(Cn2nc(-c3ccc(OC(F)F)cc3)c(Cl)c2-c2ccc(OC(F)F)cc2)cc1 20617878 WNVZHBQLKPMESR-UHFFFAOYSA-N 490.884 7.430 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1cc(OC)ccc1OC 21005598 FALMZQMTBTZQOW-VWLOTQADSA-N 455.514 5.043 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3oc(-c4cccc(OC)c4)nc3c2)cc(OCC)c1OCC 21579115 FLVIENFHYJXQLC-UHFFFAOYSA-N 476.529 5.952 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1Cl 22233091 VXJYZNCEQFZERG-UHFFFAOYSA-N 493.412 5.286 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1ccc(Cl)c(-c2nc3cc(C(C)C)ccc3o2)c1 22530988 CUGZMGQPNPULDD-UHFFFAOYSA-N 450.922 6.541 0 40 JKAB O=C(OCc1ccc(-c2cccc(Cl)c2Cl)o1)c1ccc(OCc2ccccc2)cc1 22535037 JPDSFEGLKHDAMW-UHFFFAOYSA-N 453.321 7.189 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(Cl)cc(Cl)c3O)o2)cc1Cl 22738954 WCMZXSBGWSINPS-FNORWQNLSA-N 481.788 6.447 0 40 JKAB O[C@H](COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCN(c2ccc(F)cc2)CC1 25329373 XUCRALLSADLLLJ-VWLOTQADSA-N 489.418 5.422 0 40 JKAB CCCCC1=N[C@H]2Sc3c(ncn4c(SCC(=O)Nc5ccccc5)nnc34)[C@@H]2C2=C1CCC2 26959974 BYMXXVNEHXFQAU-RDPSFJRHSA-N 490.658 5.496 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccc(Cl)cc2Cl)c1 27027329 GUYFTOVXNKBUHN-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1nc(SCc2ccccc2)ncc1Br 27663853 FYFOPZPKNAQRIA-UHFFFAOYSA-N 450.361 5.937 0 40 JKAB COc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 28527501 BQNNCTLFPZJBQZ-UHFFFAOYSA-N 460.365 5.559 0 40 JKAB Cc1cnc2c(S(=O)(=O)Oc3ccc4c(=O)c(-c5ccccc5)c(C)oc4c3)cccc2c1 29327516 CXONZLPQVQLUJM-UHFFFAOYSA-N 457.507 5.393 0 40 JKAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccccc2Sc2ccccc2)Oc2ccc(Cl)cc21 30937998 PKJDYIMLWKXAFJ-NRFANRHFSA-N 489.018 5.047 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)N4c5ccccc5C[C@H]4C)sc3c2)c1 33000349 HGXXXKQFXJDNFE-QGZVFWFLSA-N 473.623 5.927 0 40 JKAB COc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 33445135 LJIFASGFAQLJMZ-UHFFFAOYSA-N 487.021 5.103 0 40 JKAB S=C(c1ccc(OCc2ccccc2Cl)c(Cl)c1)N1CCN(Cc2ccccc2)CC1 33597036 KHOPKTLVIHNJDX-UHFFFAOYSA-N 471.453 6.066 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)ccc1Cl 33625344 ZXNMSSCHTUYCQG-UHFFFAOYSA-N 455.297 5.120 0 40 JKAB Cc1ccc(NC(=O)CSC2=N/C(=C/c3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2)cc1 33789468 POVRCLHIRRCGLA-LPYMAVHISA-N 485.565 5.148 0 40 JKAB CCC[C@H]1CCc2c(c(-c3cc(OC)c(OC)c(OC)c3)nc3c(-c4ccc(Cl)cc4)cnn23)C1 35325687 HMONEJBZILZUJU-KRWDZBQOSA-N 492.019 6.648 0 40 JKAB CC1CCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)cc2)CC1 38855982 VOLQHBKBFHXLBV-JOCHJYFZSA-N 455.602 5.662 0 40 JKAB O=C1/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)NC(=S)N1c1ccccc1 39556405 ZLKLOZZEHIPVHU-XKZIYDEJSA-N 461.949 5.744 0 40 JKAB CCN(CC(=O)Nc1ccccc1Sc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 39986912 YFHYNEIUIVLPHV-UHFFFAOYSA-N 476.623 5.640 0 40 JKAB Cc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccc(Br)cc4)c3n2)cc1 40484916 FUQWOPDDDUEPPF-UHFFFAOYSA-N 487.357 5.026 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)N3CCc4ccccc43)n2-c2ccc(Cl)cc2)cc1 44087521 ZANLNIRKQXLPRU-UHFFFAOYSA-N 476.001 5.883 0 40 JKAB O=c1c2sc3ncccc3c2nc(SCc2c(F)cccc2Cl)n1Cc1ccc(F)cc1 45923654 BLKOFWYJOLSWCW-UHFFFAOYSA-N 485.968 6.278 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)c1 46078890 CDUSSZNFZKPZRF-UHFFFAOYSA-N 450.922 5.203 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ncn2)C1 49006755 QZIYPAIRSVYKFA-CHWSQXEVSA-N 458.937 5.362 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641774 LGKICKJPJCNGCW-RUZDIDTESA-N 490.677 5.852 0 40 JKAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)C4(c5ccccc5)CCCC4)C3)cc2n1 57774684 QONDQBIHIBXMSH-QGZVFWFLSA-N 456.512 5.138 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1 58162401 NLYWFHNHWMICGE-UHFFFAOYSA-N 465.553 5.265 0 40 JKAB Cc1cccc(Cl)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 67216506 WALNDQMRFKJKCR-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1nc2ccccc2s1 67216776 GZICPICVEIOZPS-UHFFFAOYSA-N 485.015 5.441 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)NCCc4ccc(Cl)cc4)nccn3n2)cc1C 67289904 JDBKZOWAOCKVSA-UHFFFAOYSA-N 450.995 5.118 0 40 JKAB COC(=O)c1c(NC(=O)/C=C/c2cc3cc(Br)ccc3o2)sc2c1CC[C@@H](C)C2 67339350 HTJVNYHQDRWSEF-FZKGZDJFSA-N 474.376 5.820 0 40 JKAB Nc1c(Br)cc2nc(-c3ccc(I)cc3)oc2c1Br 70461356 SHINHEZSTGHCJW-UHFFFAOYSA-N 493.924 5.207 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@@H]1CCCCN1C(=O)OCc1ccccc1)C1CCC1 72215532 OBWIMJGKKZQOMZ-QHCPKHFHSA-N 465.594 6.239 0 40 JKAB COC(=O)CN1[C@@H](c2cccc(F)c2)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 95116792 CIYZHGMJYYBIGT-GOTSBHOMSA-N 455.327 5.277 0 40 JKAB C[C@]12CN(Cc3cccc(Br)c3)C[C@@](C)(CN(C(=S)Nc3ccccc3)C1)C2 100027281 IOFWDHJQDPSCBY-GOTSBHOMSA-N 458.469 5.380 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4cccc(Cl)c4)[C@@]2(C)Oc2ccccc23)c(C)c1 100030856 JWCOUDHRUMXTJH-UMFSSWHCSA-N 478.017 5.756 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(O)=C2[C@@H]1c1ccc(F)cc1 102788922 RALVWLJKPLNJAQ-LGGPFLRQSA-N 454.545 7.094 0 40 JKAB CC(C)[C@@H](NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccc2c(c1)OCCCO2 103249189 ISWFVMBKDLBHIK-MWVQDSLVSA-N 476.455 5.785 0 40 JKAB COc1ccc([C@@H]2Nc3cc(C(=O)c4ccccc4)ccc3N=C3CC(C)(C)CC(O)=C32)cc1OC 104171593 HHKYBMFEFWEGPP-NDEPHWFRSA-N 482.580 6.806 0 40 JKAB Cc1cc(C)cc(N(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c2nc(-c3ccc(Br)cc3)cs2)c1 108912074 CADISRIFAJARQF-JBACZVJFSA-N 495.486 7.680 0 40 JKAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 195529873 QKQPMFNHNDGCHO-UIVXKWKOSA-N 471.573 5.085 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccccc1 216390851 WJNLUMWTPPLERH-HSZRJFAPSA-N 456.995 5.658 0 40 JKAB O=C(O)C[C@@]12C[C@@H]3C[C@@H](C[C@@](n4ncc(Nc5cccc6ccccc56)c(Cl)c4=O)(C3)C1)C2 217485920 ZWTRZPPDCDUROL-HFCBSXIXSA-N 463.965 5.564 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC)cc1 222483936 DULLINUZJYDAOQ-SANMLTNESA-N 463.021 5.221 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 222550316 QCMAXTZEOSUUJL-QFIPXVFZSA-N 481.489 6.198 0 40 JKAB O=C(Nc1nnc(-c2ccccc2)s1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 222596001 LCSROQGZGXQLGV-XMMPIXPASA-N 472.595 5.232 0 40 JKAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 222931584 CPHRIPXGOKRSMN-NHCUHLMSSA-N 455.425 5.263 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1Br 223138490 PIPBIHGVKYOMFQ-HXUWFJFHSA-N 495.845 5.158 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 223284967 GGROQDMFDXTHSM-KRWDZBQOSA-N 467.462 5.728 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223289362 NYXUNASBNOHRKJ-QCDSWUKFSA-N 498.711 6.472 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 223471391 IXDDLQVBIWLBSJ-SVEHJYQDSA-N 470.657 5.709 0 40 JKAB CC[C@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223482344 JIRJKSSPCJPICN-HRAATJIYSA-N 471.450 5.341 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 223631734 WARWMRHPKKEXNB-QFIPXVFZSA-N 477.070 5.304 0 40 JKAB CN(c1ccc(OCC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)cc1)S(C)(=O)=O 223730593 UJNCRIPYGXLQJT-UHFFFAOYSA-N 491.034 5.046 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 223832025 CSJHGEDFLAOTLS-QGZVFWFLSA-N 479.473 5.703 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 223871872 JOAIBLZSKGHDHS-PKTZIBPZSA-N 480.014 6.362 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223876443 BRUWBVMDPQIURT-BJKOFHAPSA-N 461.974 6.186 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223962074 RDLRDIQPNOXQNQ-SFHVURJKSA-N 461.433 5.711 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 224010342 AKWRLLZFSJTTBV-LJQANCHMSA-N 497.466 6.555 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1cc(C)cc(C)c1 224194031 ROXGZRSZBFBHIZ-UHFFFAOYSA-N 458.327 6.045 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1C 224283824 HNCVZOVYQPYRTJ-UIOOFZCWSA-N 474.029 7.097 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 224284977 KYPQHRDTAQJNNT-RUZDIDTESA-N 499.438 5.539 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1cc(C)cc(C)c1 224536303 ZXUJTRCUHQUHIA-UHFFFAOYSA-N 462.565 5.383 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 224644150 AIBRSJHGDTWVLT-QGZVFWFLSA-N 479.473 5.703 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 224843976 UCVGSNRXWJKLGB-QFIPXVFZSA-N 479.448 5.569 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 224881005 UCJUXEPIISANSE-XZOQPEGZSA-N 482.392 6.531 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1C 224901063 KWWWIYIILHUYKQ-SANMLTNESA-N 493.047 5.500 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c(C)[nH]1 225122328 FXUHILCBFTUSHO-FGZHOGPDSA-N 468.026 5.452 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 225156320 SPAMGUZMNIKYOV-MUUNZHRXSA-N 491.075 6.682 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)cc1C 225165046 XBRPRSLTYZYHKF-WUFINQPMSA-N 495.652 6.015 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 225177406 KUVIEQFOXKHJPO-RUZDIDTESA-N 455.042 5.837 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(C)cc1 225201491 TXIFPLXYRRTVNZ-LJQANCHMSA-N 491.495 5.324 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 225228740 RHUXBFIQYVENSF-HXUWFJFHSA-N 495.461 5.869 0 40 JKAB Cc1ccc(NC(=S)NCCSCc2c(Cl)cccc2Cl)cc1N1CCCC1=O 225366168 YDESXAGCDFUQHQ-UHFFFAOYSA-N 468.475 5.648 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1 225581789 ADXKIMHWTBFDLV-FTJBHMTQSA-N 473.646 5.308 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225614243 BYLQONFZOCKONQ-AWEZNQCLSA-N 473.853 5.681 0 40 JKAB C[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)n2)C1 225981756 FQCVIWAWFIJECX-MRXNPFEDSA-N 478.493 5.818 0 40 JKAB CCOC(=O)C(C)(C)[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H](OCc5ccccc5)[C@@]4(C)CC[C@H]32)C1 253617364 VNGJFXUXGJXUPC-AMSUDEQRSA-N 496.732 6.935 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1)c1ccccc1Cl 254395012 DFJLUHYGEQGBKS-ZTKZEQJYSA-N 464.905 5.506 0 40 JKAB COc1cccc(-c2cc(-c3cc(F)c(F)cc3OCC(=O)O)nn2CCc2ccccc2)c1OC 257237547 HHAHDNRUKOQKIC-UHFFFAOYSA-N 494.494 5.219 0 40 JKAB CCc1c(C(=O)N2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)[nH]c2ccc(C)cc12 257260376 LCOQDAYMKMYWJW-RPLLCQBOSA-N 452.570 5.249 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2ccc(C)cc2C)cc1 260928628 JWDQRSZAEOOVGM-JOCHJYFZSA-N 476.642 5.173 0 40 JKAB CCN(Cc1ccccc1)C(=O)c1nc(-c2cnc(NCc3ccccc3)s2)n2ccccc12 306142837 XMCGNCKDRMAQFO-UHFFFAOYSA-N 467.598 5.732 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(Cl)cccc3Cl)ccc2C)cc1C 408580865 SDDHGYTWWQQCQH-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(C)c1 408623003 OMBIFRVPQIILML-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)N(C)C5CCCCC5)cc4)c3)C(=O)[C@H]2C1 408679884 HHGMKHXVEPTEON-UIOOFZCWSA-N 499.611 5.189 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]2C1 408684554 PARNUTSNVKDYIW-ZBFHGGJFSA-N 462.855 5.457 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2cccc(Cl)c2)c1 408695475 QSVSVALSFZGSLB-UHFFFAOYSA-N 494.982 7.249 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(F)cc2)cc1Cl 408696333 ZVBOFBRDDQXRAH-UHFFFAOYSA-N 475.738 6.594 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)cc1 408705696 LONXMGHJFYNFNH-SFHVURJKSA-N 472.994 5.472 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 408705864 OZFGKCOKNDVWMT-UHFFFAOYSA-N 493.412 5.900 0 40 JKAB O=C1N/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1Cc1ccc(Br)cc1 408928741 GYEDRDAYHATDES-YVLHZVERSA-N 492.156 6.109 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 408970434 HTHIMLSHDNQVKA-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(F)cc1 409010267 BLEZNYPZRXFYLH-UDWIEESQSA-N 497.320 5.273 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2cccc(Cl)c2)cc1 409025603 UJGAXZARWMDJKR-UHFFFAOYSA-N 481.083 5.026 0 40 JKAB COc1ccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 409063132 HPMULDUKKRYZQF-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1 409103025 CPJJLHAMYWQZHM-UHFFFAOYSA-N 456.615 6.153 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(OC)cc3)n(-c3ccccc3)c(=O)c2c1C 409113721 DXUMKRZYWARJHR-UHFFFAOYSA-N 479.627 5.448 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(C)cc1 409120876 WVUMVSIOBFWJIU-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)/C(=C/c1ccccc1)c1ccccc1 409172150 IOTNRMYZVAENAV-NLRVBDNBSA-N 488.996 6.320 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)ccc1OCC(C)C 409178183 JJKYSBJQQICALK-UCQKPKSFSA-N 482.602 5.358 0 40 JKAB Clc1ccc(NCc2ccc(OCc3ccccc3Cl)c(Br)c2)cc1Cl 409202602 VBQRAZQDFSKCIG-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1cccc(C)c1 409205037 NKQMVCWKBLSNMZ-MTJSOVHGSA-N 461.901 5.529 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccccc4Cl)C3=O)o2)c(Br)c1 409230032 BMTAVMZLNRAKJT-ODLFYWEKSA-N 471.738 5.764 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 409376792 CYAQSGDWUGDZLT-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB CC(C)CCN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)c(F)c1)O2 585267766 QTAJCAZQNIRBRD-RUZDIDTESA-N 461.961 5.378 0 40 JKAB O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1c1ccc(Br)cc1 642884519 KPGXCJJBNICJPY-XZOQPEGZSA-N 492.369 5.498 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)CCc2nnc(C(C)C)o2)Cc2ccccc21 643554021 ISGSJZFAGHXHJX-UHFFFAOYSA-N 482.669 5.888 0 40 JKAB Cc1nc(C)c(C(=O)N2CCC[C@@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)s1 643559177 PGSURDYXNBEPNF-XMMPIXPASA-N 476.042 5.019 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccncc1 664030 KVRVSVJXUODOJR-UHFFFAOYSA-N 469.920 5.399 0 40 JKAB CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c3ccccc13)N(C(C)=O)c1ccccc1-2 683718 MRRGQYCXNAEMHF-DEOSSOPVSA-N 458.543 5.257 0 40 JKAB O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1 857820 QOJLWWLAYPQLTO-UHFFFAOYSA-N 468.884 5.193 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 869861 XGZUEEBVRYFCGI-UHFFFAOYSA-N 486.668 6.023 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)c1 1331872 YHZRMEVOIYNRJO-MHZLTWQESA-N 470.594 5.390 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1ccc(C)cc1C 1340133 AZIPVXAISSFTCT-UHFFFAOYSA-N 478.647 5.381 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2CC)cc1 1340136 WHUDUHZLENEIMV-UHFFFAOYSA-N 494.646 5.163 0 40 JKAB COc1ccc(NC(=O)[C@@]2(C)CSc3ccccc3C(=O)N2CCc2c[nH]c3ccccc23)cc1 1409471 UHSKCPZRDDEUTD-MUUNZHRXSA-N 485.609 5.365 0 40 JKAB CCOC(=O)c1c(NCc2ccccc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 1635172 URPGXRRFSWCLHF-UHFFFAOYSA-N 457.555 5.146 0 40 JKAB O=C(OCc1ccc(Br)cc1)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1 1854812 FRAGTBCKVFTCRF-UHFFFAOYSA-N 471.350 6.704 0 40 JKAB CC(C)c1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)c2)cc1 1954031 NEGPFWIGWKDMHU-UHFFFAOYSA-N 465.981 5.626 0 40 JKAB CCCCOC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 2079051 FWLTWZRNYMHQBF-HDLCADABSA-N 451.522 5.040 0 40 JKAB COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccc(C(C)C)cc3)C2=O)cc1 2095898 NOFPMOQTZWVSEN-FIBWVYCGSA-N 493.607 5.185 0 40 JKAB biogenic CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(SC)cc1)N(C(C)=O)c1ccccc1-2 2104741 AQHGMKIAPMXTKX-DEOSSOPVSA-N 480.659 6.377 0 40 JKAB COc1ccc(OC)c(-c2nc(C(=O)NCCc3ccc(Cl)cc3)cc3c2[nH]c2ccccc23)c1 2113721 HGOWSONRHBQPDF-UHFFFAOYSA-N 485.971 6.026 0 40 JKAB biogenic CSc1nnc2c(n1)O[C@H](c1cccc3ccccc13)N(C(=O)c1ccccc1)c1ccccc1-2 2113890 MKVXPNWBPNRKIJ-HHHXNRCGSA-N 476.561 6.152 0 40 JKAB Cc1oc2cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)ccc2c(=O)c1Oc1ccccc1 2132621 KGXKEWWXBYNMJB-OAQYLSRUSA-N 467.518 5.348 0 40 JKAB biogenic CN(C)c1ccc([P@@](=O)(OCc2ccccc2)[C@H](O)c2ccc(Br)cc2)cc1 2209348 JFZBKYNNMBBHPI-RBISFHTESA-N 460.308 5.326 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 2211679 QHTLEEMQLOJYSR-OAHLLOKOSA-N 477.611 5.973 0 40 JKAB COc1ccc([C@H](Nc2ccccc2)[P@](=O)(OC(C)C)c2ccc(N(C)C)cc2)cc1OC 2264062 CBLAHRQHRLPMHG-UTONBFNKSA-N 468.534 5.909 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2377911 HNDBBRGQSINQDT-NRFANRHFSA-N 480.973 6.058 0 40 JKAB CC(C)CO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1 2403469 MDQWZOGBIBFWTL-NJHZRGNWSA-N 456.954 6.793 0 40 JKAB COC(=O)c1ccc(Oc2c(C)oc3cc(OCc4c(F)cccc4Cl)ccc3c2=O)cc1 2408166 ZQBCZDNUMBAFOG-UHFFFAOYSA-N 468.864 6.052 0 40 JKAB biogenic COc1ccc(CC(=O)Nc2nc3n(n2)[C@@H](c2ccc(C)cc2)C[C@@H](c2ccc(Cl)cc2)N3)cc1 2413762 TYLNLXPSSXJOHX-BJKOFHAPSA-N 487.991 5.576 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(OC(C)C)cc1)N(c1nc(C)c(C)s1)C3=O 2440458 JABZAQKRVVTJPX-QFIPXVFZSA-N 460.555 5.712 0 40 JKAB CC(C)(C)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc1 2441088 PFDBJQXEEIGBRT-GOSISDBHSA-N 451.935 5.345 0 40 JKAB Cc1ccc(-c2csc(=S)n2CC(=O)Nc2ccc(Sc3cc(C)ccc3C)cc2)cc1 2649943 PWTLFBBVPKXTNP-UHFFFAOYSA-N 476.692 7.661 0 40 JKAB COc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1 2714567 BXEQRRXYJCMXBB-UHFFFAOYSA-N 471.358 6.602 0 40 JKAB Cc1cccc2c1Oc1nc(-c3ccc(Cl)cc3)nc(SCC(=O)Nc3ccc(F)cc3)c1C2 2715915 BHVVJXFBDUZGCH-UHFFFAOYSA-N 491.975 6.672 0 40 JKAB O=C1CN(C(=O)c2ccccc2Br)[C@H](c2ccc(F)cc2)c2cc(Cl)ccc2N1 2724549 PDVJULDXTAHZOS-OAQYLSRUSA-N 473.729 5.426 0 40 JKAB CCN(CC)CCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 2754853 XCWMALQKDHTIRL-CVEARBPZSA-N 492.373 5.312 0 40 JKAB Cc1cc2nnc(Sc3ncnc4scc(-c5ccc(Cl)cc5)c34)n2c2ccccc12 2886737 IPHMOFSRTAUHLP-UHFFFAOYSA-N 459.987 6.667 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 3015447 MQKGUZCSCAHVPC-UHFFFAOYSA-N 465.553 5.142 0 40 JKAB O=S(=O)(Nc1ccccc1Sc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1 3128181 XOHZWGNIUCDFNL-UHFFFAOYSA-N 479.332 6.359 0 40 JKAB CCN(c1ccc(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1)C(C)C 3219578 IISSKFOMTRWQQV-UHFFFAOYSA-N 476.602 5.426 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N[C@H](C)[C@H](c3cccs3)N3CCCC3)cc12 3265094 MOBKIYYHKOUDGL-OPAMFIHVSA-N 485.078 6.066 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3292156 YLZHBFBJRHKQRU-GOSISDBHSA-N 471.944 5.327 0 40 JKAB Cc1cc(Br)cc(Cl)c1OC(=O)CCCSc1nc2ccccc2s1 3374912 KXTCJROVVGZLHI-UHFFFAOYSA-N 456.814 6.499 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2cc3c(C)nn(Cc4ccc(C)cc4)c3s2)c1C 3380149 CSBXFDADJWSJQA-SFHVURJKSA-N 493.629 5.428 0 40 JKAB Cc1ccc(-c2nnc(Sc3nc4cc(Cl)ccc4n3Cc3ccccc3)c3ccccc23)cc1 3407053 NSHDRTYOIOKHSI-UHFFFAOYSA-N 493.035 7.808 0 40 JKAB Cc1cccc(NC(=O)Cn2cc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)c3ccccc32)c1 3659078 VYIHRQKTIKTHAN-YDZHTSKRSA-N 484.943 5.339 0 40 JKAB CC(C)CCC[C@H](C)n1c(-c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)n[nH]c1=S 6170903 UCHLHFFVWCOTLF-INIZCTEOSA-N 479.071 6.449 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(C(C)C)cc2)cc1 6190872 BJVBXIYERLKNSK-NDEPHWFRSA-N 498.627 5.640 0 40 JKAB CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccccc12 8439236 ALDLVVSINMBQSI-UHFFFAOYSA-N 479.598 6.577 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)/C=C/c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc12 8439926 DCTOCRXDSDUBJE-OVCLIPMQSA-N 493.968 6.033 0 40 JKAB COc1cc(OC)c(Nc2nc3ccc(C(=O)c4ccccc4)cc3n3c(C)nnc23)cc1Cl 8594511 SXLDUFIXRHMSFZ-UHFFFAOYSA-N 473.920 5.231 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N(C)c3ccccc3)sc2c1 8673797 MEVCSYZKIYIOJX-UHFFFAOYSA-N 463.584 5.312 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3s2)c1 8673904 QJWPYCCHJAZTDY-UHFFFAOYSA-N 498.029 6.006 0 40 JKAB C[C@@H](c1nnc(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 8747103 UDFVNYLJSZVULS-GAJHUEQPSA-N 493.583 5.640 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3ccc(C)cc3C)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1 8756870 VEQCIYGZHWMING-UHFFFAOYSA-N 490.650 6.371 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(OC(F)F)cc2)N2CCCCC2)c1C 8763383 IXHRETCMVWOYOX-OAQYLSRUSA-N 460.546 6.387 0 40 JKAB Cc1occc1-c1nc2s/c(=C\c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)c(=O)n2n1 8763588 ZUEJXXNJIGLAMN-MFOYZWKCSA-N 477.851 5.199 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCc2nccc3ccccc23)cc1 8780114 DZKKGUMPAXGVJK-MUUNZHRXSA-N 492.579 5.018 0 40 JKAB COc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2cc3sc(=O)oc3c3ccccc23)cc1 8834330 JDDUSURTWSSOBA-UHFFFAOYSA-N 497.594 5.319 0 40 JKAB CCCCCCNC(=O)c1c(N)n(-c2ccc(C(F)(F)F)cc2)c2nc3ccccc3nc12 8836619 BWNXMKYGOMWJDE-UHFFFAOYSA-N 455.484 5.485 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 8900677 NVDNCZSFCCJLTK-UHFFFAOYSA-N 487.497 6.145 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4cc(C)ccc4C)=NN32)c(C(=O)O)c1OC 8922858 RXRYPKODTJHOKM-QFQXNSOFSA-N 458.514 5.261 0 40 JKAB biogenic CCOc1ccccc1Oc1c[nH]nc1-c1ccc(OCc2ccc(Br)cc2)cc1O 8973427 VVOSFFGKSDZKMI-UHFFFAOYSA-N 481.346 6.315 0 40 JKAB CCC(=O)N(CC[C@]1(c2ccc(C)cc2)CCO[C@@H](C(C)C)C1)Cc1ccc(OC(C)C)cc1 9008031 GABQDTCSORNSIW-DGPALRBDSA-N 465.678 6.684 0 40 JKAB biogenic COc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116203 SNIKTYNLRJZAQV-UHFFFAOYSA-N 457.555 5.337 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3F)nc(SCc3ccc(Cl)cc3)c1C2 9116345 NOCUHUFYVCZFFY-UHFFFAOYSA-N 479.964 6.121 0 40 JKAB Cc1cccc(-n2c(SCc3cc(=O)n4ccsc4n3)nc3sc(C)c(C)c3c2=O)c1C 9128179 YRDLMELULAOWME-UHFFFAOYSA-N 480.640 5.043 0 40 JKAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1 9223550 PSJCOPHOHFAOHQ-UHFFFAOYSA-N 494.548 5.252 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9237151 NRBSUICYDZMRCI-RTWAWAEBSA-N 461.978 5.305 0 40 JKAB CCc1cc([C@@H](c2ccc(OC)c(OC)c2)N2CCCCC2)c(NC(=O)c2ccccc2)s1 9253704 GYIQKYYJNQQOIJ-RUZDIDTESA-N 464.631 6.155 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(OC(F)(F)F)cc4)[C@H]3C2=O)cc1 9308407 CPVCJMVMLUVMEX-ZLNRFVROSA-N 498.457 5.035 0 40 JKAB CC[C@@H](c1nnc(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1-c1ccc(OC)cc1)N(C)C 9338514 IVPRRDYSEMNELQ-JTSKRJEESA-N 477.634 5.442 0 40 JKAB COc1cccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2ccc(C)c(Cl)c2)c1 9371675 YRFYHDWBVDCGER-QHCPKHFHSA-N 465.933 5.137 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2cn(Cc3cc(C)ccc3C)c3ccccc23)cc1 9391759 AUWPOBMAKPCDSJ-UHFFFAOYSA-N 472.610 6.214 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3OC)nnc2-c2ccccc2Cl)cc1 9507892 RCVJQSDVYVKZJD-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)n1-c1ccccc1 9635433 IIPWBERQZLTWRP-CQSZACIVSA-N 456.930 5.748 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c1 9672683 XUSKPKPBNNGWEB-FQEVSTJZSA-N 497.624 5.023 0 40 JKAB CCc1cccc(C)c1NC(=O)Cn1c([C@@H](C)NC(=O)c2ccc(C)cc2)nc2ccccc21 9715118 STKSPOYQAKBNQR-HXUWFJFHSA-N 454.574 5.345 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)n1Cc1ccccc1Cl 9815823 KHCSOWXKTHLFAE-UHFFFAOYSA-N 478.021 5.770 0 40 JKAB C[C@H](NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)c1nc2ccccc2n1C(F)F 9910850 ABRBFAHQXXJKNO-INIZCTEOSA-N 477.540 5.896 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2cc(Cl)ccc2C)cc1 10110676 UVPRRNSMOAHCGT-UHFFFAOYSA-N 485.049 5.210 0 40 JKAB CC(=O)N(c1nc(CSc2nccn2-c2cccc(Cl)c2)cs1)c1ccccc1F 10271472 CQAMKGLIBRHKKP-UHFFFAOYSA-N 458.971 6.098 0 40 JKAB Cc1ccccc1C(=O)N1CCC(C(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)CC1 10690427 DTGHBVXBOLUENU-SANMLTNESA-N 465.597 5.277 0 40 JKAB Cc1nc(COc2ccccc2/C=C/C(=O)Nc2ccccc2I)cs1 11326584 BAUJLTSAFFHNFP-ZHACJKMWSA-N 476.339 5.287 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)C2CCCC2)c1 12475168 QSMQYJYUGSSXNL-GDLZYMKVSA-N 487.644 5.680 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H](C)Sc2nc3cc(Cl)ccc3n2Cc2ccccc2)c(C)c1 12546443 ZIYGUQVHFBRZCV-IBGZPJMESA-N 464.034 6.783 0 40 JKAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)Nc3cccc4ncccc34)c2)c1 12553414 GGMVACKHXMBJQS-UHFFFAOYSA-N 496.386 5.359 0 40 JKAB CCOc1cc(NC(=O)c2ccc(Cl)cc2)c(OCC)cc1NC(=O)C1=Cc2ccccc2OC1 12638566 DZNVICWVHXFTRC-UHFFFAOYSA-N 492.959 5.804 0 40 JKAB CCCN(CC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC)Cc1nnc(-c2ccco2)o1 12747875 IITIQWLSDDRPOC-UHFFFAOYSA-N 494.573 5.086 0 40 JKAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)C1=O 12789621 FXPXYZFHPIPFMQ-RBTNQOKQSA-N 497.576 5.080 0 40 JKAB CC(=O)N(c1nc(CSc2nnnn2-c2cccc(C)c2C)cs1)c1c(C)cc(C)cc1C 12801810 AESLDRXLMAABQQ-UHFFFAOYSA-N 478.647 5.638 0 40 JKAB CCn1c(C[S@@](=O)Cc2ccc(Br)cc2)nnc1SCc1ccc(Cl)cc1 12861029 OFPUTWKLIWLPCW-HHHXNRCGSA-N 484.872 5.455 0 40 JKAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccc(Cl)cc2)C1 12934636 KKMYUFPGPVEDGO-GJZGRUSLSA-N 476.429 5.289 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1cc(Cl)ccc1F)CC2 12987303 OKMKXYBKTLWUAV-QHCPKHFHSA-N 460.958 5.144 0 40 JKAB Cc1ccccc1NC(=O)C1CCN(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)CC1 13099029 NWPDAMQNXXHZFP-UHFFFAOYSA-N 471.932 5.032 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)c1cccs1 13497426 KDIZKHQFHLDRKY-DEOSSOPVSA-N 468.569 5.859 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc12 13499174 AYZMBWUBDQSWBM-MUUNZHRXSA-N 498.675 5.689 0 40 JKAB COc1ccc(CCNC(=O)c2c(N)n(CCC3=CCCCC3)c3nc4ccccc4nc23)cc1 13513971 OUORVTMJPFFYBV-UHFFFAOYSA-N 469.589 5.038 0 40 JKAB CCOc1cccc(NCc2cc3c(-c4cccc(F)c4)nn(-c4ccccc4)c3[nH]c2=O)c1 13564746 AJMMEIGMEFAWLV-UHFFFAOYSA-N 454.505 5.531 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4ccc(C)c(C)c4)cc3c2)S(C)(=O)=O)cc1 13584161 CWVRAYBWQAJMFL-UHFFFAOYSA-N 478.639 6.045 0 40 JKAB Cc1nn(Cc2ccc(Br)cc2)c(C)c1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 14224398 SEKDTSZGYXCUMM-UHFFFAOYSA-N 476.440 5.409 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)ccc3o2)c(C)c1 14270892 YCVNDOVLAHNNRE-RIYZIHGNSA-N 469.610 6.761 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 14275800 NIQKLMHQMNOWKN-UHFFFAOYSA-N 498.439 6.286 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 14279137 ROCPBIWOWGXEIN-UHFFFAOYSA-N 497.639 5.714 0 40 JKAB CCCOc1ccc(Br)cc1C(=O)Nc1ccc(I)cc1 14651670 BEOZSIYXWFFBLV-UHFFFAOYSA-N 460.109 5.095 0 40 JKAB O=C(CCc1ncc(-c2ccccc2F)o1)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F 14809776 GJWGYLCZUPTDKK-UHFFFAOYSA-N 487.409 5.916 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 15481709 QMPLUZDFNUMBIL-OAHLLOKOSA-N 492.988 5.117 0 40 JKAB CN(C(=O)COc1ccc(Br)cc1)[C@@H](c1cccs1)c1c[nH]c2ccccc12 15835534 ATOAMUOXTQPXAH-JOCHJYFZSA-N 455.377 5.619 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)c1 16291096 IGYJWBBMZYGMSZ-UHFFFAOYSA-N 475.614 5.571 0 40 JKAB C[C@H](OC(=O)Nc1cccc2ccccc12)c1cccc(NC(=O)Nc2cccc3ccccc23)c1 16576713 CAPASQLNQQSQPI-FQEVSTJZSA-N 475.548 7.947 0 40 JKAB CCOc1cc(CNCCc2ccccc2F)cc(Br)c1OCc1ccccc1F 16688729 OKMQUVJVQFUZHB-UHFFFAOYSA-N 476.361 6.037 0 40 JKAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1ccccc1C(F)(F)F 17170889 CWWLRLBOFQACHZ-UHFFFAOYSA-N 478.467 5.238 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2C(=O)[C@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)cc1 17721741 SGGUBRGRTLZBKL-VEXUSMLFSA-N 492.497 6.031 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2C(F)(F)F)c(C)c1 20004587 QNEHFILGLMIPBV-QFIPXVFZSA-N 490.547 5.159 0 40 JKAB Nc1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1N1CCOCC1 20154179 CFMYOTYOPSGYSJ-ZZXKWVIFSA-N 458.345 5.324 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448575 XHGJSDUIDJPQOC-CQSZACIVSA-N 494.922 5.751 0 40 JKAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)ccc21 20765707 LOHAIYZTIOUCOR-UHFFFAOYSA-N 461.370 5.387 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2cccc(Br)c2)n2c(nc3ccccc32)N1 20797349 LQCHPARGPBJHDT-HSZRJFAPSA-N 473.374 6.035 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)c4cccc5c(Br)cccc45)c3)oc2cc1C 21578679 FTXFWQXZMXVVPR-UHFFFAOYSA-N 485.381 7.588 0 40 JKAB S=c1[nH]nc(-c2ccncc2)n1NCc1cc(Br)ccc1OCc1ccccc1 22110782 HHJSNNZEQWFROO-UHFFFAOYSA-N 468.380 5.088 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22311574 PNNAMCXCKMWFKM-QHCPKHFHSA-N 487.021 5.120 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 22427795 ALKKNVMPRZNMCQ-NDEPHWFRSA-N 470.594 5.096 0 40 JKAB CCCCC(=O)NC(=S)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)OCC)cc1 22578922 RTFQTVHLSSMTLG-UHFFFAOYSA-N 467.418 5.768 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(C(C)(C)C)ccc3O)o2)cc1Cl 22705147 ZEZXTNVMCQRHDD-FMIVXFBMSA-N 469.006 6.438 0 40 JKAB COc1cc(NC(=O)C(C)(c2ccccc2)c2ccccc2)ccc1N1C(=O)c2ccccc2C1=O 22712653 VEKVDZWVQZBKKY-UHFFFAOYSA-N 476.532 5.441 0 40 JKAB COc1cccc(NCc2nnc(SCc3cc(=O)n4cccc(C)c4n3)n2C2CCCCC2)c1 24982964 AGZCWWSDSRFXQG-UHFFFAOYSA-N 490.633 5.013 0 40 JKAB CCCCC1=N[C@H]2Sc3c(SCc4ccc(Br)cc4)ncnc3[C@H]2C2=C1CCC2 26464321 FTTYRLGZQIPYJM-KNQAVFIVSA-N 486.504 7.172 0 40 JKAB CC(=O)Nc1ccc(N[C@H](c2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 26770776 PLLHMWIKNINYOH-AREMUKBSSA-N 469.610 6.777 0 40 JKAB COc1ccc(C)cc1CC(=O)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 29956635 RLBWYZZMXHORNW-HSZRJFAPSA-N 453.464 5.347 0 40 JKAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1 32126911 ZTRAPKDQZPDUOH-UHFFFAOYSA-N 493.548 5.495 0 40 JKAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)c4sc5ccccc5c4C)C3=O)ccc2c1 32829693 MFJBJAFEQNQHRW-AREMUKBSSA-N 458.539 5.021 0 40 JKAB CCCOc1ccc(/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)cc1OCC 33039448 MUWTZHXXEIOMSS-OEAKJJBVSA-N 485.536 5.326 0 40 JKAB O=c1c2cc3c(cc2nc(SCc2nc(-c4ccccc4)no2)n1C1CCCCCC1)OCO3 33279849 OKQYLQJGOVTJRN-UHFFFAOYSA-N 476.558 5.363 0 40 JKAB CCc1[nH]c(C)c/c(=N\CC(=O)[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4CC[C@]23C)c1O 35396480 QMKTXPISAYWCEZ-JLOHDESPSA-N 464.650 5.209 0 40 JKAB CSc1cccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1 35399960 KCAFEPATXXXYET-UHFFFAOYSA-N 468.582 5.069 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5cccc(F)c5)CC4)ncnc32)cc1 36628204 MJZIRVQJLOGGGG-UHFFFAOYSA-N 491.570 5.497 0 40 JKAB Cc1noc2nc(C3CC3)cc(C(=O)Nc3nc4cc(C(F)(F)F)ccc4n3Cc3ccco3)c12 36806602 XMFMLZFUAWCEGL-UHFFFAOYSA-N 481.434 5.671 0 40 JKAB COc1ccc2c(c1)C(S(=O)(=O)c1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12 38264016 DSDJVRLMXSLPID-OXZKXEKQSA-N 466.599 5.365 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2cc(Cl)cc(Cl)c2)cc1 44802723 VXHYACINYLMHNV-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CC(C)c1ccc(Cn2c(=O)c3sccc3n3c(SCc4ccccc4F)nnc23)cc1 45924548 PBBXTEBXZYFJCG-UHFFFAOYSA-N 464.591 5.709 0 40 JKAB CCOc1ccccc1Cn1c(=O)c2sccc2n2c(SCc3c(C)cc(C)cc3C)nnc12 45924602 JBFDWZDYNISYBT-UHFFFAOYSA-N 490.654 5.770 0 40 JKAB Cc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2S(=O)(=O)CC(=O)Nc2ccc(C)c(C)c2)cc1 49421490 CBNPKWGDGHYRRA-UHFFFAOYSA-N 494.016 5.735 0 40 JKAB Nc1c(Br)cc(-c2nc3cccc(Cc4ccccc4)c3o2)cc1Br 57352778 BIUKZXZPWMLDOA-UHFFFAOYSA-N 458.153 6.193 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 59435653 FJOLMTQZEGOXMF-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)N(Cc1ccccc1)Cc1ccccc1 59472912 SWPVTEDIXCVPRE-UHFFFAOYSA-N 484.621 5.495 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)N[C@H](C)CCc3ccccc3)nc3ccsc3c2=O)c1 67216807 MHFBMBSILSEZKZ-LJQANCHMSA-N 477.655 5.294 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2N(C(=O)OC(C)(C)C)C(C)C)cc1 72214956 RZBVHNYFHLOZRR-JOCHJYFZSA-N 473.639 5.456 0 40 JKAB COC(=O)c1ccoc1COc1cccc2c1N(C(=O)c1cccc(Br)c1)CCC2 83897536 ZFMXIMNAFCRLAM-UHFFFAOYSA-N 470.319 5.001 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@@]24OC(=O)[C@@]5(CC[C@@H](C)[C@H](C)[C@H]52)CC[C@@]34C)C1(C)C 100145147 NCXOPROPMCEOMN-IHURNNEWSA-N 496.732 7.111 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(O)=C2[C@@H]1c1ccc(C)cc1 100426711 ZRKASKGUZGYJLZ-PIKZIKFNSA-N 456.973 7.218 0 40 JKAB CCOc1ccc(NC(=S)N2[C@H]3CC[C@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)cc1 100433988 IPMNMIIPBXKKNP-BQSLFTABSA-N 482.694 5.046 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3cccs3)s/c(=N\c3ccccc3)n2CCc2ccccc2)cc1 100909071 MXSBRZZRHREYNE-FLWNBWAVSA-N 495.673 7.314 0 40 JKAB C[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 102984686 UATOLYRPWRIZES-ZSRGRNNSSA-N 483.567 6.165 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccccc2)cc1 108285632 KYAZDRHKYAJKIQ-UHFFFAOYSA-N 468.504 5.992 0 40 JKAB C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]12 138907811 JKRLBOXTMOJZPP-YXKFXFPPSA-N 477.775 5.401 0 40 JKAB CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21 168773419 OZCQPISJVFUHIH-UHFFFAOYSA-N 477.651 9.769 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](c5ccccc5)[C@@H](C4)[C@@H]3C2=O)c1 169619080 RBGSEQTVCUGZGY-JFIJJZPASA-N 470.956 5.522 0 40 JKAB Cc1ccc([C@H](NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c2ccccc2)cc1 216245451 IFXTYHFNTNDENR-GAJHUEQPSA-N 491.440 5.362 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 222754046 YBGYCEQHIQXDIZ-HHHXNRCGSA-N 492.660 5.471 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222924071 QQWVXDUIJNOLKI-LJQANCHMSA-N 497.060 5.676 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 222939974 QXGUDSPHUBJNKB-MRXNPFEDSA-N 493.431 5.029 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 223297318 AVDBSZZFACDZGR-FUFSCUOVSA-N 486.656 5.744 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1C(C)C 223298960 HOOANIHXHAWLCQ-FQEVSTJZSA-N 498.620 5.339 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 223347768 KGPLTPQULXTBBD-SANMLTNESA-N 479.020 5.275 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 223430218 CJYSOJOPBCFGIY-UFHPHHKVSA-N 488.697 5.783 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC)cc3)o2)cc1 223783145 ZGDOFMHXDMNBOL-DQEYMECFSA-N 485.565 5.314 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223794082 VAWROMYRYLAKLC-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 223969474 WUPIAOSQNHFHFE-SFHVURJKSA-N 461.433 5.629 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224109268 IGIHGYUVSJTTIK-HXUWFJFHSA-N 473.082 5.731 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 224269847 AQZFKMPTSICQGE-HXUWFJFHSA-N 453.435 5.170 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224445521 OCRQHDYTIZYPSU-JWQCQUIFSA-N 459.546 6.057 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 224489384 PCFVPSNUHQPMJP-QFIPXVFZSA-N 481.851 6.056 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 224529956 XZVSOOMIMUEUSG-RUZDIDTESA-N 468.663 5.103 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224764172 YEGNBRHGVFFIFH-MUUNZHRXSA-N 486.681 5.786 0 40 JKAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 224790389 FRUZRSQMZJJBAD-UHFFFAOYSA-N 460.449 5.118 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224824004 XLWJEZDJBJXZRG-UHFFFAOYSA-N 490.984 5.259 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 224875423 XCUXTJVCVOLULA-INIZCTEOSA-N 481.851 6.056 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)ccc1F 224893250 ACUSXHZFSYNFFI-DNQXCXABSA-N 480.971 6.289 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)o2)c1 224903251 IQKVBMYTECHRPY-UHFFFAOYSA-N 487.987 5.941 0 40 JKAB COc1ccc(CNC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)cc1 224949471 BHLZKHGTAVDSRG-UHFFFAOYSA-N 463.331 5.710 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)cc1Cl 224965066 WBMMTOGKGYGGJD-LOSJGSFVSA-N 475.017 6.020 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 225099238 NTLFDUFTIJNBLR-HSZRJFAPSA-N 491.459 5.937 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 225124244 GZOGKXSYPHSCNF-MUUNZHRXSA-N 462.678 6.307 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225128263 YJIRBWGISZBMCC-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c(C)c1 225149521 AFIVRMGRPAFXPF-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225187880 JXDKUEIWDLMPNM-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225306385 MWJFSOROHCBMJP-SSEXGKCCSA-N 482.668 5.935 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 225306419 MYJCQWWSBKUAKA-JOCHJYFZSA-N 479.448 5.829 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 225516710 IFAYJIUFJKZWIR-PWUYWRBVSA-N 470.657 6.239 0 40 JKAB C[C@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1 225553840 JFGYRZPAIHGDCN-NRFANRHFSA-N 455.042 6.434 0 40 JKAB Cc1ccc([C@@H](NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c2ccccc2)cc1 225713194 AXHJNLNKXKUZFQ-QHCPKHFHSA-N 452.601 5.020 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2cccc(Br)c2)cc1)S(C)(=O)=O 225717396 OMGFUZGHOQYBCK-UHFFFAOYSA-N 487.419 5.284 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 225722398 SVCHNIQHGHDTTL-VFNWGFHPSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 225723350 HSRRYCDERKJICC-MBSDFSHPSA-N 463.449 5.875 0 40 JKAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225746652 CDPIETYZRAVQAC-QHCPKHFHSA-N 496.654 5.186 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 225844817 XOXODPQONMTWMR-UHFFFAOYSA-N 461.370 5.306 0 40 JKAB FC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225984086 RAWOGWJRAYEVGF-UHFFFAOYSA-N 463.573 5.284 0 40 JKAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)C3(c4ccccc4)CCOCC3)C2)n1 257245593 IQGJLEXRNOYJFW-JOCHJYFZSA-N 456.586 5.212 0 40 JKAB O=C(N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1)C1(Cc2ccccc2)CCOCC1 257287715 PRFFUGRHFBRMSR-UHFFFAOYSA-N 472.604 5.557 0 40 JKAB COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(F)cc1 408556389 KEEYZIIAQZKMED-QHCPKHFHSA-N 478.372 6.499 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)cc1NC(=O)c1cccc(Cl)c1 408558980 UVBUQRVPIYDGLL-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)Nc1ccc(Cl)cc1 408563396 VPZFZQHEIHVACL-UHFFFAOYSA-N 491.396 5.152 0 40 JKAB CCn1c(S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)O)nnc1-c1ccc(Cl)cc1 408632278 IHRIAIVLGOHLPC-MOSHPQCFSA-N 495.944 5.794 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cccc(C)c3)cc2)c1 408665917 MTLQXTHMMYOLNC-UHFFFAOYSA-N 460.530 5.386 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(F)cc3)cc2)c1 408668513 UEOHOYQTWAQYNT-UHFFFAOYSA-N 464.493 5.217 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Br)cc3)n2)cc1C 408693568 ADPGMRCLLAATSU-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(C)c(Cl)c3)n2)cc1C 408694533 KCBVEPAXCCMVPL-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1nc(-c2ccc(F)cc2)n(-c2ccccc2)n1 408695880 UNLOXSTWIUGRMY-UHFFFAOYSA-N 450.473 6.118 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(Cl)ccc3C)n2)c1 408696740 BONSTYPUGDDBRO-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(Br)cc2)cc1C 408698315 PCCYTDXYYSAURU-UHFFFAOYSA-N 497.396 6.719 0 40 JKAB COc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c(OC)c1 408704955 WDJVPJIXSRQCPE-VWLOTQADSA-N 482.989 5.384 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1S(=O)(=O)N1CCCCCC1 408713776 VVFMEQSKAIDZOS-UHFFFAOYSA-N 494.613 5.091 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1 408732402 QUCHIDWXKUYUQL-UHFFFAOYSA-N 483.398 8.370 0 40 JKAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 408817640 NQMLWJBBWPMPQT-LJQANCHMSA-N 499.778 5.425 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1 408977232 HURISMYRNBSNJM-UHFFFAOYSA-N 458.319 5.635 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(Cl)cc2)cc1 409028370 MJZVOZJMIDEOHV-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Br)c1OCc1cccc2ccccc12 409038904 PUPBZQXSGLBCBU-NDENLUEZSA-N 497.414 5.220 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409059883 PBQFMIIFOAAFAU-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Sc4ccccc4)cc3)C2=O)cc1 409105243 KDKJQPZYXWBNTF-XQNSMLJCSA-N 490.606 5.912 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 409114408 JLNBFFBYHIAEIV-UHFFFAOYSA-N 487.021 5.498 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2C)cc1 409150890 DSCHDVHXPNFOIW-HNNXBMFYSA-N 489.439 5.319 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccccc1 409228696 CQTKCQSRWBZJFC-MRXNPFEDSA-N 477.413 5.604 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OCC)c2)C1=O 409230981 AKGQZDGELKZRIQ-XDHOZWIPSA-N 466.386 6.417 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1O[C@H](C)CC 409242410 USAKISPFTMSAAK-DDLUMYACSA-N 487.394 5.426 0 40 JKAB Cc1nc(C)n(CCC(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)n1 643569214 NQQQEWMJIKDJND-UHFFFAOYSA-N 473.665 5.675 0 40 JKAB CC1=C([O])C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(C)=C/c2csc(C)n2)C/C=C(/C)CCC[C@H](C)[C@@H]1O 1560411694 WFYSJBZLINUIPV-PSXMFNTLSA-N 490.686 5.766 0 40 JKAB COc1ccc(C(=O)Nc2ccc(-c3noc(COc4ccc(Br)cc4)n3)cc2)cc1 623070 KIBQUSITRFHJQA-UHFFFAOYSA-N 480.318 5.339 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)n1Cc1ccccc1 650748 LZQMCMUOTIPFPR-IBGZPJMESA-N 486.597 5.324 0 40 JKAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1 682759 IHYVKBVHQBRKTD-XMMPIXPASA-N 461.359 5.727 0 40 JKAB biogenic,in-vitro Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(CSCc3ccco3)n1-2 702126 OYJNAPTZGRVBQZ-UHFFFAOYSA-N 455.370 5.952 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc(C(=O)Nc2ccccc2C)c1C 778378 DCNTZIHHZKISJO-UHFFFAOYSA-N 472.950 5.075 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 894989 RKLLNSREPCLXPP-UHFFFAOYSA-N 463.628 5.560 0 40 JKAB CN(C(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)C1CCCCC1 920072 MFAXQSROXMLYDB-UHFFFAOYSA-N 467.513 5.164 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccs1 922451 RVLGHFBNLRXHRU-RUZDIDTESA-N 482.671 5.580 0 40 JKAB Cc1cc(C)c2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)c(C)cc2c1 932945 USYJHFRAKVSIMD-UHFFFAOYSA-N 497.686 5.502 0 40 JKAB CC(C)c1nc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3 1357301 LEOKFPANNBPYPQ-INIZCTEOSA-N 467.614 5.433 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccccc1Cl)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1371222 OHYZEMFYTPIKPP-UHFFFAOYSA-N 475.976 6.041 0 40 JKAB O=C(c1ccccc1)C1C(/C=C/c2ccccc2)C(C(=O)c2ccccc2)C1/C=C/c1ccccc1 1717815 LGQBEAZGINLCLF-MBALSZOMSA-N 468.596 7.657 0 40 JKAB COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1c(OCc2ccccc2)ccc2ccccc12 2083074 UHGFYKOEYVFFCT-LJAQVGFWSA-N 492.575 6.132 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)N1CCN(c2ccc(Cl)cc2)CC1 2105788 AJZQLAJAVPXKRI-UHFFFAOYSA-N 476.407 6.479 0 40 JKAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)c1csc2c1CCCC2 2108773 NLOZITNGSIDIQS-UHFFFAOYSA-N 455.601 6.183 0 40 JKAB CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 2150138 LZCSYIOXSMLGCD-QHCPKHFHSA-N 471.509 5.379 0 40 JKAB biogenic O=C(CSC1=N/C(=C\c2c(Cl)cccc2Cl)C(=O)N1c1ccccc1)NC1CCCCC1 2184438 AKSFBXZOFBQGOZ-STZFKDTASA-N 488.440 5.919 0 40 JKAB Cc1cccc(-n2c(SCc3ccccc3Cl)nc3sc4c(c3c2=O)CC(C)(C)OC4)c1 2215070 BDSACJMNDVAPKT-UHFFFAOYSA-N 483.058 6.553 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(Cc2cccs2)n1Cc1ccco1 2223160 WNPMTWMCWMULGH-UHFFFAOYSA-N 458.996 5.264 0 40 JKAB CC1(C)Cc2c(c(-c3ccoc3)nc3sc4c(SC/C=C/c5ccccc5)ncnc4c23)CO1 2259604 MDZJIXWNKHJFQD-RMKNXTFCSA-N 485.634 7.156 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3F)n2-c2ccc(Cl)cc2)cc1 2338900 GJZOFGZJNANIBS-UHFFFAOYSA-N 482.968 5.678 0 40 JKAB C[C@@H]1CCc2sc3nc(SCC(=O)c4ccccc4)n(Cc4ccccc4)c(=O)c3c2C1 2372020 UUIMNJQAMZRCHN-QGZVFWFLSA-N 460.624 5.606 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2N)cc1 2394496 IMCPPEFUQBPUGY-UHFFFAOYSA-N 483.947 5.359 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1 2447410 GKEOILFZWNPACG-UHFFFAOYSA-N 498.011 6.381 0 40 JKAB CCOc1ccc(-n2c(SCc3cccc(Br)c3)nnc2-c2cccc(C)c2)cc1 2453989 GOMPJMVCIKNHEK-UHFFFAOYSA-N 480.431 6.696 0 40 JKAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)c(C)n1Cc1cccs1 2616570 SYXZXEJLDPZXHR-HSZRJFAPSA-N 490.412 5.171 0 40 JKAB COc1ccc(S(=O)(=O)c2c(Nc3cc(C)ccc3C)sc(C(=O)c3ccccc3)c2N)cc1 2692683 MHVYQJKYVJIMGO-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc(F)cc2)cc1 2698662 PIHAECFVZRHYFG-UHFFFAOYSA-N 473.529 5.369 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3c(oc4ccccc43)c2=O)c1 2716036 QXVUIQBIILBVAH-UHFFFAOYSA-N 485.565 5.488 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncnc3c2oc2ccccc23)sc2c1CCCC2 2722799 HFXMAKWORRDDAV-ZDUSSCGKSA-N 481.599 5.612 0 40 JKAB CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CC[C@@H](CC)C2 2738459 RXZMWPDLJTXZLV-MRXNPFEDSA-N 461.583 6.316 0 40 JKAB Cc1cccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)c1C 3008370 QLTAHSLHJZTICF-UHFFFAOYSA-N 464.978 6.105 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C)c4)c3N2)cc1OC 3012512 ABSPRSQPWYTSEQ-YLJYHZDGSA-N 460.456 5.121 0 40 JKAB O=S(=O)(Cc1ccc(Cl)cc1)CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 3128310 LTXISBMRFXEXMS-UHFFFAOYSA-N 455.790 5.498 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 3235196 CRMDRVYRLQZYJR-UHFFFAOYSA-N 479.552 5.520 0 40 JKAB COc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c1 3240834 ZGYLCKFEDDZCTH-UHFFFAOYSA-N 477.611 5.065 0 40 JKAB Cc1sc2nc(SCC(=O)N(C)C)n(-c3ccccc3)c(=O)c2c1-c1ccc(Cl)cc1 3267238 GWNKIJMVRNKZNM-UHFFFAOYSA-N 470.019 5.256 0 40 JKAB C[C@H](OC(=O)c1cc(-c2ccco2)nc2ccccc12)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 3268767 YNVUWYYBWNCDBZ-ZDUSSCGKSA-N 488.849 6.351 0 40 JKAB Cc1cc(C)cc(OCc2nn3c(C(=O)c4ccccc4)c(-c4ccccc4)c4c3n2CCCC4)c1 3296484 CBBOEKFLFKHBSW-UHFFFAOYSA-N 475.592 6.566 0 40 JKAB Cc1ccc(Cl)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)s1 3328247 HMQKEMGPYPELRK-UHFFFAOYSA-N 465.387 5.851 0 40 JKAB O=C(COc1ccc(Cl)cc1Br)OCC(=O)c1ccc(-c2ccccc2)cc1 3337183 FKQYXRPNRLENTD-UHFFFAOYSA-N 459.723 5.574 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)cc2)cc1 3376601 XFRGSWJGMPSROT-UHFFFAOYSA-N 494.657 5.846 0 40 JKAB O=C(COC(=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)c1ccc(C2CCCCC2)cc1 3406123 UMAFQZPYEMPUHQ-KCWPFWIISA-N 481.589 5.190 0 40 JKAB Cc1ccc([C@H](C(=O)Nc2ccc(C(C)C)cc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1 3625521 UMCZENVGEBWULF-AREMUKBSSA-N 468.557 5.524 0 40 JKAB CCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 4174357 KUVRSFKEXURBIP-XQOSCOKLSA-N 465.549 5.569 0 40 JKAB CCCCCN(CCCCC)CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC=C1C=C(C(C)C)CC[C@@H]12 4804092 WMBWPJZWAYTXBH-XPZSDMQCSA-N 485.797 8.347 0 40 JKAB COc1ccc(-c2nsc3c(SCC(=O)N(c4ccccc4)c4ccccc4)ncnc23)cc1 7060089 FEMCYVDZVBFRMO-UHFFFAOYSA-N 484.606 6.219 0 40 JKAB Cc1c(Cl)cccc1NC(=O)C(=O)NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1 8601166 CMXLYPLKCWZIMQ-UHFFFAOYSA-N 467.900 5.088 0 40 JKAB CCCCN(CCCC)CC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 8649019 VEMLETFDIKOZAV-GOSISDBHSA-N 450.467 6.598 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCOc2ccccc2)CN1c1ccccc1Br 8753160 ILRODAYQLTWOCR-SFHVURJKSA-N 476.374 5.398 0 40 JKAB Cc1cccc(C)c1OCc1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@H]3c1ccccc1 8756673 DGWCPGMWONSEPA-AREMUKBSSA-N 484.559 6.759 0 40 JKAB CC(C)(C)[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4cccc(C(=O)O)c4)c4ccccc43)c2C1 8834335 XWMSKPRDFBVKCW-QGZVFWFLSA-N 477.582 6.236 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 8835706 PSRGRKXPOTXMCN-UHFFFAOYSA-N 480.442 6.464 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CSc3nnc(Cc4cccs4)n3C)cc2)cc1 8901648 ZVSUGYITJDJVKA-UHFFFAOYSA-N 450.589 5.299 0 40 JKAB COc1cccc(-n2nc(C)c(CCC(=O)N3CCC[C@@H]3c3nc4ccccc4s3)c2C)c1 8940238 WXOUBZYPDRXPNR-HSZRJFAPSA-N 460.603 5.404 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3cccc(F)c3)nc(SCc3cccc(Cl)c3)c1C2 9116398 IFSFUMWDIWFOQK-UHFFFAOYSA-N 479.964 6.121 0 40 JKAB COc1ccc(Oc2cnc(N)nc2-c2ccc(OCc3c(Cl)cccc3Cl)cc2O)cc1 9130254 NBDZGZKLMVZESJ-UHFFFAOYSA-N 484.339 6.118 0 40 JKAB biogenic Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2 9190399 HWVSCOOPVZMKDZ-UHFFFAOYSA-N 477.609 5.288 0 40 JKAB Cc1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cccc1-c1nc2ncccc2o1 9192632 GHLBUWNJJNMTKR-UHFFFAOYSA-N 488.956 6.238 0 40 JKAB O=C1c2ccccc2N[C@H](c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)N1c1ccccc1 9232220 FJLLIOPPTFRUQG-SANMLTNESA-N 475.375 7.344 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cc(C)cc(C)c2)cc1 9238204 YMZVQBCBNCBXCI-GOTSBHOMSA-N 455.587 5.268 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccs5)nc4c32)cc1OC 9303475 JVXUKBVFHVHCQQ-HSZRJFAPSA-N 492.560 6.309 0 40 JKAB CCOc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@H]3c2cccc(OC)c2)cc1OC 9345745 CDOZLJFKSMXDKR-IZLXSDGUSA-N 496.567 5.215 0 40 JKAB CC(C)OCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 9355445 YQMMZZUAKQYUMQ-MHZLTWQESA-N 458.989 6.849 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)ccc3Cl)s2)c1C 9364875 HQNIFNATVIITSU-UHFFFAOYSA-N 467.403 5.445 0 40 JKAB CCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)cc1 9394778 ZBNXRFWGPAEZLD-UHFFFAOYSA-N 457.599 5.365 0 40 JKAB COC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCc3c(F)cccc3Cl)cc2O)cc1 9409962 UUXCNCMIVDSEJU-UHFFFAOYSA-N 468.868 5.733 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)NCCc4c[nH]c5ccc(Cl)cc45)c(C)c3cc2c1C 9435737 XZSJLSDJUFLEFA-UHFFFAOYSA-N 462.933 5.501 0 40 JKAB Cc1nc(COc2ccc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)cc2)cs1 9459943 FKTUMUAGLKMWNH-QFIPXVFZSA-N 450.560 5.169 0 40 JKAB Cc1cc(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(Br)cc3)c2c1 9499146 DDXAXXKOUYAAKA-UHFFFAOYSA-N 465.778 7.187 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc1 9513691 GEWQNIHOUWLFLF-UHFFFAOYSA-N 450.542 5.126 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)[nH]c(=O)c2c1C 9535967 BUBFDONQLIAAIM-WMLDXEAASA-N 485.610 5.031 0 40 JKAB CCCN(CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1)Cc1nnc(-c2cccs2)o1 9593160 GVELEDOXVGHIBL-OAQYLSRUSA-N 489.601 5.289 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)Sc3nnc(-c4ccc(OC)cc4)o3)ccc21 9635155 KEHDNUZRIRKYMX-INIZCTEOSA-N 472.570 5.992 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c(C)n1CC(F)(F)F 9669901 OXJRBTMHWWQKQM-GOSISDBHSA-N 496.530 5.219 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H]2c2cccs2)c1 9671355 SHKGQPAXJBWMGP-HXUWFJFHSA-N 491.034 5.213 0 40 JKAB CCOc1ccc(-c2cnc(NCc3ccc(OCc4ccccc4)c(OC)c3)n2CCOC)cc1 9720968 ZGJYLSQNRAUPPU-UHFFFAOYSA-N 487.600 5.795 0 40 JKAB COc1cc(Nc2nc(C(F)(F)F)nc3ccccc23)c(OC)cc1NC(=O)c1ccccc1 9740957 GFUPKHJHZBBPHR-UHFFFAOYSA-N 468.435 5.662 0 40 JKAB Cc1cc(-c2nc3ccccc3c(-c3ccccc3)c2Cl)c(C)n1[C@@H]1CCS(=O)(=O)C1 10032549 AXECIVHYGGMFGJ-LJQANCHMSA-N 450.991 6.000 0 40 JKAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1 10334483 FSEHTTBZAACNNK-UHFFFAOYSA-N 452.576 5.181 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1OC 11614728 IKJOKODOGAJDSI-AREMUKBSSA-N 492.616 5.176 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 12192519 IZJQUYCLLRPVNI-PXJZQJOASA-N 456.586 6.897 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2OCc2ccc(Cl)cc2)NC(=S)N1 12466533 QVQDYCOKIPFJBN-QHCPKHFHSA-N 463.990 5.351 0 40 JKAB Cc1nc(Sc2nnc(-c3sc4ccccc4c3Cl)o2)c2c3c(sc2n1)CCCC3 12549896 XXXJCRNSTLIACJ-UHFFFAOYSA-N 471.032 6.948 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1 12599063 LSSNYKPAYFZJRD-MHZLTWQESA-N 485.584 5.063 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccccc2F)n1CCc1ccccc1)CCCC3 12623521 GZKQRRFAYHSBIN-UHFFFAOYSA-N 450.604 6.011 0 40 JKAB Cc1ccc([C@H](C(=O)NCc2cccs2)N(C(=O)c2cccs2)C2CCCCC2)cc1 12635799 DSAJROQHMAPJIJ-HSZRJFAPSA-N 452.645 5.951 0 40 JKAB Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3c(=O)n2-c2cccc(C)c2C)n1 12690079 JFPGEORHXZVFAN-UHFFFAOYSA-N 495.612 5.114 0 40 JKAB Cc1ccc(-c2nc(NC(=O)Cn3nc(C)c4ccccc4c3=O)sc2-c2ccc(C)cc2)cc1 12853006 CZEDBDDQHFAGJR-UHFFFAOYSA-N 480.593 5.751 0 40 JKAB CCOc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3CCc3ccccc32)o1 12898228 FYUSAYCSSYGNET-UHFFFAOYSA-N 457.555 5.691 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 13061785 MCIZMJDNJAJVRY-UHFFFAOYSA-N 492.790 5.948 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)OCc3csc(-c4ccc(C)cc4)n3)c2Cl)cc1 13129406 DCEVPAFSGUUHMY-UHFFFAOYSA-N 451.979 5.991 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)nnc1-c1ccccc1OC 13141120 JCGGQVXAZHHMAR-UHFFFAOYSA-N 495.004 6.150 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1 13370176 CZLMKPJUCZARER-UHFFFAOYSA-N 491.682 6.490 0 40 JKAB Fc1ccc(C2=NN(c3ccc(Br)cc3)[C@H](c3ccc(Cl)cc3Cl)C2)cc1 13424533 TZDWGBRAZASFGM-NRFANRHFSA-N 464.165 7.251 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13498225 ZKVZBJLJELNBRX-HHHXNRCGSA-N 476.642 5.437 0 40 JKAB Cc1ccc2cc(CN(C3CCCCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498493 CRHQTRTXNYCAAL-QHCPKHFHSA-N 450.631 5.110 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13499030 TVLWEFCELCXHBQ-RUZDIDTESA-N 462.642 5.388 0 40 JKAB Fc1ccccc1N1CCN(c2c3c(nc4cc(-c5cccc(Cl)c5)nn24)CCCC3)CC1 13562831 AZJBAQYEVFCHTB-UHFFFAOYSA-N 461.972 5.394 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)cc1)S(=O)(=O)c1ccc(C)cc1 13585416 DLOJHNREFOXTHM-UHFFFAOYSA-N 466.603 5.153 0 40 JKAB Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C(=O)C3(Cc4c(Cl)cccc4N4CCC[C@H]43)C2=O)cc1 13593494 ZHOXNQRFAYJWCJ-VWLOTQADSA-N 499.998 5.668 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(OC4CCCC4)cc3)cc2)cc1 13676188 HKGRXOXCJBYXGG-UHFFFAOYSA-N 450.560 5.370 0 40 JKAB COc1ccc(CN(Cc2ccco2)C(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1 13727143 KZMDLISXCIRBFZ-UHFFFAOYSA-N 454.901 6.360 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2Cl)n1C 13870598 ZCOXZKMKQSXVQN-CYBMUJFWSA-N 451.379 5.301 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 14155217 OOKKTQMTANHBFI-UHFFFAOYSA-N 456.995 5.826 0 40 JKAB O=C(CSCc1ccc(Br)cc1)NCCSCc1c(F)cccc1Cl 14155823 UVRYNXRVYQDMNA-UHFFFAOYSA-N 462.837 5.524 0 40 JKAB COc1ccc(Br)cc1-c1nc(Cn2cnc3c(Cl)cc(Cl)cc3c2=O)cs1 14250791 KXTSWEZYYFXPDT-UHFFFAOYSA-N 497.201 5.646 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)c1 14270945 KLSJCUQXKRJBAU-UHFFFAOYSA-N 473.602 5.378 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=O)COc3c(Cl)c(C)c(Cl)c(C)c3Cl)sc2c1 14272459 KZEBZCJPDQZZBA-UHFFFAOYSA-N 472.781 5.849 0 40 JKAB Cc1c(C(=O)NCc2ccccc2)nnn1-c1ccc2noc(-c3ccc(Br)cc3)c2c1 15838831 ZCVWSETYLUFJPA-UHFFFAOYSA-N 488.345 5.076 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc(Br)ccc2OC)N3)C1 15945724 XHMJRIHKSXBGHV-BLVKFPJESA-N 463.441 6.489 0 40 JKAB CC(C)CCn1c(SCC(=O)N2CCCC2)nnc1-c1cc(-c2ccccc2)nc2ccccc12 16044010 NZDVPZAZHJEAMI-UHFFFAOYSA-N 485.657 5.921 0 40 JKAB O=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1cccc2ccccc12 16185084 VNSVKSQTNIVPFW-UHFFFAOYSA-N 473.561 5.854 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)sc2c1CCCC2 16683090 PSSCMRKQCMGAHZ-UHFFFAOYSA-N 493.075 6.311 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)cc1OC 16753372 UKJILDUQUFXINE-VWLOTQADSA-N 479.573 5.341 0 40 JKAB CCOC(=O)C(C)(C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16758009 WGLIVGPJGSKAMU-UHFFFAOYSA-N 496.430 6.284 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)s4)=NN32)c1 16758688 OBSCJLPCEMHXPS-DENIHFKCSA-N 455.377 6.070 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 19855613 AYCTZZUYRKSGSJ-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB CCc1c(C(=O)Nc2ccc(C(=O)c3ccc(Br)cc3)cc2)cnn1-c1ccccn1 19910869 HNWBMEOGRGOANL-UHFFFAOYSA-N 475.346 5.076 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1C 19927914 ORAPXIZKTBLNSG-XCAQINLVSA-N 495.623 5.997 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2cccc(Cl)c2C)N(C)S(=O)(=O)c2ccccc2)cc1 19935963 SDYYHJREKZRHHG-QHCPKHFHSA-N 472.994 5.048 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)ccc1-c1ccc(CO)o1 20151099 RXQIGCPDIIKCOI-XYOKQWHBSA-N 483.442 6.378 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccc(OC)cc3)n2)sc(C)c1C 20529993 QQQTVSGUESOQQG-UHFFFAOYSA-N 471.604 5.046 0 40 JKAB N[C@@H](CC(=O)O)[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc2ccccc2c1 21302191 IUFMAMASIBVSGZ-XCZPVHLTSA-N 451.522 5.081 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1 21595860 RZKQXYAWWLKMED-BMRADRMJSA-N 481.571 6.060 0 40 JKAB CCc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 22110434 ZQHKNUWEVXKDLD-UHFFFAOYSA-N 488.238 5.895 0 40 JKAB COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCc1cccc(Cl)c1 22111244 YCMSEBISMIBGHL-UHFFFAOYSA-N 482.993 5.601 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 22304197 IDDHJLPVTMPECB-IBGZPJMESA-N 456.995 5.030 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 22509557 ZQAXOFXMARIQGE-QHCPKHFHSA-N 452.576 5.209 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1C 22525916 GQJGISVBCLLOLQ-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(OC)c2)cc1 22564212 FHRNANKLRYZCPD-GOSISDBHSA-N 457.526 6.000 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc(Br)ccc4Cl)cc3)nc2c1 22741241 SNZHCLOIXORTIC-AWEZNQCLSA-N 483.793 7.677 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613488 UEUPUNVRJDJOBS-UHFFFAOYSA-N 486.996 5.327 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccs3)n2Cc2ccccc2)cc1 24987407 ZMMGWHIUMTWKEA-INIZCTEOSA-N 477.615 5.133 0 40 JKAB CCOc1ccc(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2C2CCCCC2)cc1 25396205 NFSMTVOMXHLONL-UHFFFAOYSA-N 485.653 6.901 0 40 JKAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1 27380048 OMMFXMLUYDRNSS-OAHLLOKOSA-N 470.451 5.061 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)cc1 27663777 YVFIWYAWTDOWDA-UHFFFAOYSA-N 475.570 5.426 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2cc(C)cc(C)c2)CC1=O 27792593 SVVSJDWSRKIMMG-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB CCn1cc(-c2nc(-c3ccccc3OC)no2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 33256023 MQQDWWDPYBIAJC-UHFFFAOYSA-N 462.525 5.122 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)c1 33514594 YCQGQCACWRYECI-UHFFFAOYSA-N 475.548 6.476 0 40 JKAB COc1ccc([C@H]2N(C)C(=O)c3ccccc3O[P@]2(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1 33763639 AHKNBUGWCMATPY-RIPCNWKXSA-N 499.328 5.826 0 40 JKAB O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)Nc1ccccc1F 35352260 AKXBLXQGDYMLGH-UHFFFAOYSA-N 456.326 5.258 0 40 JKAB COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@]32c2ccccc2)cc1 36007017 RXXCHODPTODWQX-QXIHQKPUSA-N 490.559 5.377 0 40 JKAB CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccc(-c2ccccc2)cc1 45890523 BRUIPPMFHSAASE-UHFFFAOYSA-N 488.223 6.584 0 40 JKAB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 51347565 HLOVBOMRFHSFEN-YHZSSFNKSA-N 488.672 5.564 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 57313755 WLOKGQROFWYYMN-SDNWHVSQSA-N 499.979 6.935 0 40 JKAB O=c1c2oc3ccccc3c2nc(SCc2cccc(F)c2)n1Cc1ccc2c(c1)OCO2 67259811 ZGCLUEYNLUDCBV-UHFFFAOYSA-N 460.486 5.351 0 40 JKAB CSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCC(Cc3ccccc3)CC2)c1 67870807 YIFMFRVODTUJSI-OHSXHVKISA-N 492.733 5.195 0 40 JKAB biogenic,in-vitro C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc(O)cc1)CC(=O)O3 79194027 JXQFZIFQZZUTOS-QFSUHYCJSA-N 464.514 5.021 0 40 JKAB C[C@H]1CCCC[C@@H]1n1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nnc1-c1cccnc1 89927841 OIKRQLMGYCDNKD-SBUREZEXSA-N 472.614 5.979 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)N[C@H](C)c3ccccc3)N(c3cc(C)cc(C)c3)C2=O)cc1 96398705 PVNJVGLBMVTARP-AZVXTCMLSA-N 499.636 5.666 0 40 JKAB COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(C)=O)cc(OC)c1OC 100631799 LFTQEFMQONMBLE-DEOSSOPVSA-N 450.535 5.525 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4onc(C)c4[C@H](c4ccc(OC)c(OC)c4)C3=C(O)C2)cc1OC 102718393 PJYPMAZMKHYGDF-NSYGIPOTSA-N 476.529 5.625 0 40 JKAB CSc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102864806 POLMJDIEAXQIPX-YPAWHYETSA-N 484.499 5.478 0 40 JKAB COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc12 106722907 NOJPIALSDIBKHM-NDENLUEZSA-N 454.345 5.847 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)/C(=C\c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]21C 118928799 UIVIBLUYNMJHEU-BJADKDJESA-N 476.789 9.162 0 40 JKAB CCOC(=O)C[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@@]21C 118932364 INFQREUNTJIMCH-CUCZVQKMSA-N 460.655 5.545 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(Cl)cc1 222473971 ZQCXFHJLERPRIF-NTKDMRAZSA-N 475.029 5.230 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 222658585 PYTRMUKGDJYXEE-OAQYLSRUSA-N 467.462 5.808 0 40 JKAB CCCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222804728 JGBWMIBATUIWAS-QGZVFWFLSA-N 451.394 5.096 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)ccc1Cl 223182967 DDXOGOGVJMHTCS-QGZVFWFLSA-N 469.006 5.429 0 40 JKAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223241004 BJCYADAYLONDLE-VXKWHMMOSA-N 473.067 5.403 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c1 223317734 JILADILUZUTOIN-NYVOZVTQSA-N 472.536 5.043 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1cccnc1 223474156 VFOKBPVKISXKMA-PKTZIBPZSA-N 479.030 6.047 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 223484408 YXRQJTILJKZCQL-GJZUVCINSA-N 493.047 5.582 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 223487474 ZKNYUPMFOJSLKC-AREMUKBSSA-N 478.633 5.225 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223815619 KTMQHMWFULWHKK-JOCHJYFZSA-N 462.993 5.198 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1Cc1ccccc1 223854914 AZADKXWGCLNSGT-CLJLJLNGSA-N 454.599 5.431 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1 223881388 ZPDXIKKLMNWDHE-RPWUZVMVSA-N 471.538 5.011 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)(C)C 223975022 BNEWZVMLGXPYOB-GOSISDBHSA-N 489.454 5.069 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)ccc1C 224055597 OKDNZMVBFCHZCY-MHZLTWQESA-N 472.629 5.157 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 224067698 SBXZQBQOXMOFLP-MUUNZHRXSA-N 488.697 5.703 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)S(C)(=O)=O)c1 224070451 IXPRSSLIMWKTRC-UHFFFAOYSA-N 470.594 5.465 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)C 224108585 QDRVBMDSJDIKPF-NDEPHWFRSA-N 486.656 5.664 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224209220 FEDPMFNRPORBBB-FQEVSTJZSA-N 461.071 5.380 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(C)cc1 224326319 QZAUEVSELBFDAG-HSZRJFAPSA-N 459.055 5.607 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1CSc1ccccc1 224331262 PBNMEHVLKWNQGX-UHFFFAOYSA-N 488.008 7.124 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 224345466 LEFTWBCPANNYRT-DQEYMECFSA-N 468.582 5.310 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224389348 NXATWBLWHYWPSR-KRWDZBQOSA-N 497.488 5.425 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 224396446 WVXNNGOODXLTOZ-RUZDIDTESA-N 462.565 5.224 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c(C)c1 224422494 GDVAVJDJRZRDDR-SANMLTNESA-N 490.619 5.376 0 40 JKAB COC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1Cl 224423862 KPNGFPLHPZYGIV-UHFFFAOYSA-N 452.315 5.373 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1ccccc1C(C)(C)C 224514951 YGGBRVPCJCQIBE-UHFFFAOYSA-N 461.558 5.621 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(OCC)c(COc3ccc(C(C)(C)C)cc3)c2)cc1 224526420 KQFZDUCPXSOKOD-UHFFFAOYSA-N 459.630 7.557 0 40 JKAB O=C(NCCSC1CCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224547394 NDNHIFHRLDFEML-XMMPIXPASA-N 475.079 5.520 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224565332 RQRRTOQDVULQNX-HSZRJFAPSA-N 477.432 5.411 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 224763459 OLLXWCLCIGGUOF-MHZLTWQESA-N 491.031 5.418 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224786534 GZCFIYCDMNVRBO-MUUNZHRXSA-N 486.656 5.464 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3ccc(Cl)cc3Cl)S(C)(=O)=O)cc2)c1 224927217 NHOKVTNMLQUOII-UHFFFAOYSA-N 493.412 5.358 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 224966946 AEDZGWNDAHMYEU-QGZVFWFLSA-N 451.394 5.096 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224976843 ZPSXLJBOZUGNID-ZDUSSCGKSA-N 476.231 5.786 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 225189817 ACEPMUFNGFHYTG-XMMPIXPASA-N 491.072 5.969 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225196979 XDMQDTKCGBWIKR-OALUTQOASA-N 459.030 5.348 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 225273830 AAWZZHUKLODRFP-DEOSSOPVSA-N 491.459 5.937 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C 225323803 BABCYFBXKJEEGW-SANMLTNESA-N 494.676 5.628 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(F)(F)F)c2)c2ccc(C)cc2C)cc1 225437035 WQPFCUCMILKBOX-UHFFFAOYSA-N 490.547 5.142 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCC1 225529601 UKUVXWLOPBSPHU-UHFFFAOYSA-N 489.487 7.089 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)c(C)c1 225534863 BLWUCBMIHKOYLY-UHFFFAOYSA-N 452.551 5.376 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 225545639 KIIQTVGRMWJDOF-AREMUKBSSA-N 495.088 5.907 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 225548932 BTBIDQPOMUFSRU-VWLOTQADSA-N 481.061 5.268 0 40 JKAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1)c1ccccc1 225789612 XZUGEQPRRIWFQH-HXUWFJFHSA-N 473.019 5.194 0 40 JKAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)NCc1ccc(Cl)cc1Cl 225817975 QLOFXMDBABCHGQ-UHFFFAOYSA-N 455.139 5.055 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3cncc4ccccc34)CC2)cc1NCc1ccncc1 257218627 DDVSYRWQOWNWSQ-HSZRJFAPSA-N 464.613 6.035 0 40 JKAB O=C1CCCN1CCOc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4ccoc4c2)C3)c1 257298319 RLEQBMNISOVTLD-DQEYMECFSA-N 472.585 5.060 0 40 JKAB Cc1cc(Oc2ccccc2C)nc([C@@H]2CCCN(C(=O)c3ccccc3Cn3cccn3)C2)n1 257305326 SPLCJYUYKKAZET-HSZRJFAPSA-N 467.573 5.150 0 40 JKAB CC(C)C(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(Br)c2)C1 257315684 VCKMUDQAMSYMAY-VWPQPMDRSA-N 450.804 6.226 0 40 JKAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccccc2Cl)C1)N1CCCCC1 257318303 VNHAJULBZLYTPY-SANMLTNESA-N 472.988 5.183 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)NC(c2ccccc2)c2ccccc2)cc1)c1ccccc1 408582334 CKTMQZRESNEEMB-HSZRJFAPSA-N 498.648 5.565 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)c(Cl)c2)cc1 408584281 NTWCEELLZMFTSB-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccc(F)cc1 408586307 MRRZZUCZZXIVHF-UHFFFAOYSA-N 497.375 5.284 0 40 JKAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1 408591702 JDARVAYIYARUJF-UHFFFAOYSA-N 463.603 5.074 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Br)c1 408594647 JDPJALWWKLWASC-UHFFFAOYSA-N 497.418 5.524 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)c2cc(C)cc(C)c2)cc1 408606450 KJJNNOHIDVFAJV-UHFFFAOYSA-N 498.648 5.713 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)CCc3ccccc3)ccc2Cl)cc1 408625410 UVCDIXNRWWXZAV-GOSISDBHSA-N 456.995 5.200 0 40 JKAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 408644510 GYNIJIYXOLOQIT-SNRMKQJTSA-N 487.383 5.106 0 40 JKAB O=C(NC1CCCCC1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Br)cc2)n1 408692320 JROUIOUPXXKSCP-UHFFFAOYSA-N 459.775 5.413 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)cc3)n2)cc1 408695504 QYOZMPPSFQUFMP-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccccc2C)n1 408699483 XDMLXPGUZWOCDC-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1c(/C=C2\S[C](Nc3ccccc3F)NC2=O)c2ccccc2n1Cc1ccccc1Cl 408797182 BPZJENJHUNYEIT-UHFFFAOYSA-N 476.984 6.554 0 40 JKAB COc1cc(C)c(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1C(C)C 408800076 KDYLZGMQWHGSSC-YSCCPZIMSA-N 463.667 7.181 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O 408819074 WPMQRYVJGQWOEH-CULKBYIESA-N 483.657 7.320 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 408923074 FEJRAXNLSACIRG-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408924688 LLBYPEBLLMZLHY-LZWSPWQCSA-N 475.339 5.041 0 40 JKAB Cc1ccc(N2C(=N)S/C(=C\c3cc(Cl)ccc3OCc3ccccc3Cl)C2=O)cc1C 408977742 XVUZVEGSLCJSLU-FSDAICMFSA-N 483.420 7.245 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccccc2C)=N[C@H]1c1ccccc1 408990949 PDUDIKRURIEIJU-VWLOTQADSA-N 485.609 5.342 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccc(C)c(Cl)c3)C2=O)cc1 409103540 AFCPLJQUCANZPC-HYARGMPZSA-N 495.988 5.513 0 40 JKAB Cc1cccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 409173223 NTBKQEZYQDQPPH-FYJGNVAPSA-N 497.776 6.087 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409180270 QNBFLOIVRGDTOX-TVHGEUBISA-N 482.693 6.955 0 40 JKAB O=C1N/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)N1Cc1ccccc1 409197245 ZPYCGQQUQLWMSG-STZFKDTASA-N 463.331 5.121 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccccc3-c3ccccc3)n2C)cc1 409204555 IUBPLBDTDKNVAO-KTMFPKCZSA-N 460.602 7.137 0 40 JKAB CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409337362 UGVAHXKJQWRAJK-FZOZQDIISA-N 474.645 6.434 0 40 JKAB CO[C@@H]1O[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](C)[C@H]1OCc1ccccc1 504416018 OPEOVGGUTHNBNI-ATXOEVEQSA-N 494.631 6.936 0 40 JKAB biogenic COc1ccc(-c2cccc(C(=O)N3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)c2C)cc1 585294317 XHYUBHZTZSQQIE-QHCPKHFHSA-N 466.581 5.550 0 40 JKAB Cc1c(C(=O)N2CCC(N3C[C@H](C)O[C@@H](C)C3)CC2)cccc1-c1ccc(OC(F)(F)F)cc1 585294357 ZBYYNCHKRLJUSH-ROUUACIJSA-N 476.539 5.274 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCCn4ccc(C)n4)cc3)CC2)c1 2037926419 HVKNSNCXZSDZFM-MUUNZHRXSA-N 498.067 5.418 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)c1 687603 TWIHDYMYIFKDLR-UHFFFAOYSA-N 470.904 5.106 0 40 JKAB Cc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccc2c(c1)CCN2C(=O)C1CC1 1238076 LCYAPRSEMIPOOX-UHFFFAOYSA-N 493.632 6.188 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1cccc(Cl)c1 1340129 RZEHQKPWRGOQFJ-UHFFFAOYSA-N 485.038 5.418 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2C(C)=O)cc1 1341609 UIEAMSKWDWGDPD-SANMLTNESA-N 474.557 5.328 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@H](CC)c3nnnn3C3CCCCC3)cc2c1 1374035 OVYJXENYSHIJOU-RUZDIDTESA-N 490.677 5.797 0 40 JKAB Cc1ccc(C(=O)Nc2cccc3ccccc23)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O 1953913 ZNJSSRRZOKOOLX-UHFFFAOYSA-N 495.966 5.832 0 40 JKAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)c2c1 2078750 MJEFDXVXKGOUKT-UHFFFAOYSA-N 457.529 6.917 0 40 JKAB O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 2078946 UCGACYVCBHZSIO-UHFFFAOYSA-N 453.281 5.750 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Cl)c1OCc1cccc(Br)c1 2084844 ZUXHPJSILPCJPP-NDENLUEZSA-N 498.760 6.035 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccc(C)cc2)c2ccc3oc4c(c3c2)CCCC4)cc1 2184807 GNKNZWOMAIKAKE-UHFFFAOYSA-N 473.594 6.218 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 2232594 HKUCYMWQUQCNKZ-QFIPXVFZSA-N 454.507 5.470 0 40 JKAB Brc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2N=CNC2=N3)cc1 2253515 YIOXUNBVHHKEDH-LEWJYISDSA-N 463.360 5.315 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2258061 NMIYTGNQFBTYQM-UHFFFAOYSA-N 487.669 6.036 0 40 JKAB CCc1cc(OCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)ccc1Cl 2299817 WVVBPWINODYZFD-UHFFFAOYSA-N 453.369 6.402 0 40 JKAB COc1ccccc1NC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 2310352 UMNUROSIMWPMFO-UHFFFAOYSA-N 488.345 5.179 0 40 JKAB CCN(CC)c1ccc2cc(-c3nc(-c4ccc(Br)cc4)cs3)c(=O)oc2c1 2350418 LWBVPQYDDPNWDN-UHFFFAOYSA-N 455.377 6.192 0 40 JKAB Cc1cc2c3c(c1)-c1c(sn(-c4cc(Cl)cc(Cl)c4)c1=S)C(C)(C)N3C(=O)C2=O 2399052 KTVMSYZDDNXZMS-UHFFFAOYSA-N 461.395 6.329 0 40 JKAB O=C(O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2399591 QQGVKXBTWBQFCJ-UHFFFAOYSA-N 489.340 5.179 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1 2405755 OMKUBRIDJHCVIO-GOSISDBHSA-N 483.343 5.079 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1 2443561 JWBYLJMAINTTPO-UHFFFAOYSA-N 488.613 5.511 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nnc2-c2ccc(C)cc2)cc1 2454482 MWQBJIQFTXMVLH-UHFFFAOYSA-N 472.614 6.106 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)cc12 2615974 APOBTFQGYWHPSR-IBGZPJMESA-N 479.030 6.636 0 40 JKAB Cc1cc(C)cc(N(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2nc3ccccc3s2)c1 2654554 YFENOMMSKDCEIZ-LJQANCHMSA-N 499.592 5.402 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc(O)cc2)N1Cc1ccc(F)cc1 2704602 XMXNZTIYVJVYQT-NRFANRHFSA-N 480.289 5.146 0 40 JKAB Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)Cn1c(C)nc2ccccc21 3183352 PSDRVKUJCIMHDA-SANMLTNESA-N 471.604 7.003 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)cc1 5946743 JHPFNVSTSDQNJX-UHFFFAOYSA-N 477.611 5.893 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)c(C)c1 6146670 SLCKJFXMHOBLBY-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB Cc1c(-c2ccccc2)c(=O)nc(/C=C/c2cc(Br)ccc2O)n1-c1ccccc1 6177570 GAKFNBVKYZIZLN-NTCAYCPXSA-N 459.343 5.846 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1 6297381 CXMMKPBKXKNQKQ-UHFFFAOYSA-N 453.976 5.752 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1)c1cccc2ccccc12 8438462 DUYFQDOYPYWYER-UHFFFAOYSA-N 494.616 8.286 0 40 JKAB COc1cccc2c1O[C@H](c1ccc(OC(=O)c3ccccc3)cc1)N1N=C(c3ccc(C)o3)C[C@H]21 8717636 WKUAZUKEJVIDSW-UFHPHHKVSA-N 480.520 6.058 0 40 JKAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 8726535 JDYKALXZBBTKHX-MRXNPFEDSA-N 452.448 5.124 0 40 JKAB CCn1c(SCc2cccc(OC)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F 8762527 GMBKQEKOVWKZMS-UHFFFAOYSA-N 459.497 5.470 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 8832450 GHYHLLGRQBHAFX-JTQLQIEISA-N 455.407 5.566 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1ccc(Br)cc1 8861340 OLPGKEFGJBJCEM-LFYBBSHMSA-N 498.174 5.787 0 40 JKAB Cc1nc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1I 8899770 HIQWUFOCRYLELO-XVNBXDOJSA-N 499.135 6.213 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc4ccccc4c3)c3cc(Cl)ccc32)cc1 8922660 ZUHCVBDFPPCGMB-NDEPHWFRSA-N 455.941 5.809 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)ccc21 9063731 KDWPHCZPNLQXOW-UHFFFAOYSA-N 463.984 6.458 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)c1 9091363 KYEJAUJSWCZLBP-OAHLLOKOSA-N 457.983 5.028 0 40 JKAB CCc1ccc(S(=O)(=O)c2cn(CC)c3cc(N4C[C@@H](C)C[C@H](C)C4)c(F)cc3c2=O)cc1 9119212 GNVLSQFPOABLLI-ROUUACIJSA-N 470.610 5.038 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4cccc(Cl)c4)cc3)nc2c1 9142207 YLOOAXREFBEKOP-UHFFFAOYSA-N 463.990 6.076 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(OC)c2)c1 9185078 QOKOGJFLIUCJGM-LADGPHEKSA-N 465.347 5.709 0 40 JKAB COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccc(C)cc3)C[C@@H]21 9233340 BUTKOIZGNNHAIB-SANMLTNESA-N 453.586 5.539 0 40 JKAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(CCCOc3ccc(Cl)cc3Cl)n2C)n1 9302662 DTKIYRHSPARLFT-LBPRGKRZSA-N 486.450 5.018 0 40 JKAB CN(C(=O)CCCOc1ccc(Br)cc1)[C@@H](c1ccc(Cl)cc1)c1nccn1C 9338142 DZSHJUAHFHQWED-NRFANRHFSA-N 476.802 5.243 0 40 JKAB CCn1cc(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(OC)cc2)c2ccccc21 9391785 BVSVZLBUKQVGSQ-HHHXNRCGSA-N 499.636 6.148 0 40 JKAB O=C(CSc1cn(Cc2ccccc2)c2ccccc12)Nc1ccc(OC(F)(F)F)cc1 9394331 SEVLPSFXVIVDJQ-UHFFFAOYSA-N 456.489 6.319 0 40 JKAB O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Oc2ccccc2)cc1 9403951 KZSHWJRGAJQBBE-UHFFFAOYSA-N 459.552 5.951 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 9425563 ZDKJNCXOBBYCJQ-SANMLTNESA-N 457.982 7.043 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1-c1ccc(Cl)c(Cl)c1 9462723 KBTJGWGCBLBBFP-UHFFFAOYSA-N 482.758 6.368 0 40 JKAB COc1cccc([C@@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1OC 9488621 OIHIYDDUPQDSAE-GOSISDBHSA-N 487.295 5.163 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 9492028 XUVVPZACTGHAHK-UHFFFAOYSA-N 452.482 5.167 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1CCOC)CCCC3 9539885 GXJGVJHDJRXJIF-MRXNPFEDSA-N 485.675 5.228 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5cc6ccccc6cc5O)nc4c32)cc1 9584074 GTUDQRFAHFAKJX-VWLOTQADSA-N 488.503 5.650 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccc(Cl)cc2)cc1 9763475 CLQSLAUAXKTYCK-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB O=C(COc1ccccc1[C@H]1CC(c2ccccc2)=NN1C(=O)c1ccccc1)N1CCCCC1 9781699 YOKHOSBTEGYVFN-AREMUKBSSA-N 467.569 5.069 0 40 JKAB O=C(CSc1nncn1-c1ccccc1F)N[C@H](c1ccccc1)c1ccc(Cl)cc1 9867301 YFEPWHVFBQNNOR-JOCHJYFZSA-N 452.942 5.058 0 40 JKAB Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2cccc(Br)c2)n1 9908178 HKXOQNREXCHHAO-UHFFFAOYSA-N 471.405 6.333 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)([C@@H](C)C(=O)c3ccc(Cl)cc3)c3cc(Br)ccc32)cc1 9948510 GEQTUAWKQBONJA-LMKMVOKYSA-N 498.804 5.664 0 40 JKAB CCCC(=O)N1c2ccccc2[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C 10153258 GSRPUJVLDWRPKE-CLOONOSVSA-N 483.033 6.202 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc(Br)c2)cc1)c1cccc(Cl)c1 10329549 ABYFDRMIKNVKHV-UHFFFAOYSA-N 493.810 5.321 0 40 JKAB CCC(=O)N1N=C(c2cccc(OC)c2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1cccs1 10434551 PQNDGGZLYKJWSR-HSZRJFAPSA-N 456.571 5.697 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)CCc3ncc(-c4ccc(Cl)cc4Cl)o3)CC2)cc1 11240710 YHCJNBHVDGWALH-UHFFFAOYSA-N 472.372 5.132 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)c1 12476293 NJRVMKXGANUEBK-AREMUKBSSA-N 480.605 5.662 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)N2CCCC2)cc1 12549306 YOZQECCBSVRJRA-RUZDIDTESA-N 499.438 6.148 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N[C@H](C)c2cccc3ccccc23)n1-c1ccc(F)cc1)N(C)C 12558550 BITPSUUHHAPOGA-MSOLQXFVSA-N 477.609 5.152 0 40 JKAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 12642321 FLDNGSDTWISHNS-XMMPIXPASA-N 489.369 5.178 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n(Cc4ccc(F)cc4)n3)cc2)cc1 12712247 WARLZABHYISFDV-UHFFFAOYSA-N 462.528 6.360 0 40 JKAB O=C(NC(=S)Nc1cc(I)ccc1C(F)(F)F)c1ccccc1Cl 12856904 BJNOVSWEEATRCQ-UHFFFAOYSA-N 484.668 5.090 0 40 JKAB CCOc1cccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13025768 SYMREYBGBHXCSN-XMMPIXPASA-N 450.510 5.264 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc2ccccc12 13032473 LVBMJCUTVAEIKL-MHZLTWQESA-N 495.583 5.257 0 40 JKAB CCCCOc1c(Cl)cc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1OC 13074300 RAXOPLDXNGFZSD-INIZCTEOSA-N 459.011 6.157 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC=C(c3ccccc3)CC2)c1 13109646 CGWWJKGJUBKKHC-UHFFFAOYSA-N 497.016 5.103 0 40 JKAB O=C(c1ccccc1F)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 13148322 MLNJSZSMCIGEPH-INIZCTEOSA-N 461.356 5.538 0 40 JKAB COc1ccc(C(=O)c2ccccc2)c(OCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)c1 13149016 KFMZOFZYHARXIG-UHFFFAOYSA-N 461.848 5.199 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500828 LZGOZWRCWPLRBG-XMMPIXPASA-N 490.627 5.651 0 40 JKAB CCCCc1nc2cc(NC(=O)NCc3ccccc3)c(C)nc2n1Cc1ccccc1OC 13509655 YKVBYLXDIMIPHY-UHFFFAOYSA-N 457.578 5.461 0 40 JKAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(OCc2ccccc2Cl)cc1 13684847 XNLWCKHZMZMIGI-OAQYLSRUSA-N 464.949 5.080 0 40 JKAB CC[C@@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716736 UENRPHUZKKXUAF-QHCPKHFHSA-N 452.576 5.279 0 40 JKAB COc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C 13987075 HZLRAGLDKYWFMT-PKNBQFBNSA-N 496.563 6.055 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(NC(=O)c2ccccc2)cc1 14137435 LAKFBMACTXPPJR-UHFFFAOYSA-N 474.611 5.493 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccc(OCc2ccccc2)c1 14274206 OAMWZIAITAWBQZ-UHFFFAOYSA-N 480.033 6.036 0 40 JKAB Cc1ccc(C)c2sc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)nc12 14275649 CRCDWTZXTIOMEA-UHFFFAOYSA-N 476.410 6.607 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)COC(=O)CCc1ccccc1 15890163 WPQKMAWYKDSBAX-SUAVODKESA-N 462.630 5.880 0 40 JKAB biogenic O=C(COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)Nc1c(Cl)cccc1Cl 16035534 BBTSOYNUWWHZTH-PHBHNISSSA-N 458.385 6.013 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(OC)cc2)n1[C@@H]1CCCC[C@@H]1C 16043636 JCLHCOYWYAIWEB-MHECFPHRSA-N 479.646 6.599 0 40 JKAB CCc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(OC)c(Br)c4)nc3c2)cc1 16162015 GSTNAPSCKSCRCW-UHFFFAOYSA-N 481.346 5.846 0 40 JKAB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1c(C)cc(C)cc1C 16406553 CZICBDMQLDPQHO-UHFFFAOYSA-N 455.510 5.101 0 40 JKAB Cc1cc(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)nn1-c1cccc(C(F)(F)F)c1 18080315 VBLHIJXQCRKEII-UHFFFAOYSA-N 464.856 5.075 0 40 JKAB COc1ccc(-c2nc(C(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)cs2)cc1OC 18947295 SOCQTHHXZMLIAF-MRXNPFEDSA-N 481.599 5.263 0 40 JKAB O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1ccccc1-c1nc2ccccc2s1 19295725 IHVHEDRQZUVQKP-UHFFFAOYSA-N 461.999 6.921 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1C 19927911 ORAPXIZKTBLNSG-RCLIWOIXSA-N 495.623 5.997 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1cc(F)ccc1F 20011444 LLBANWQGOMJNLV-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB Cc1ccc(CSCCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 20234977 BSMIJOCGZWQJNY-UHFFFAOYSA-N 496.698 5.165 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)c2ccc(C)cc2C)cc1 20234996 FZLFLVAJOIHGHB-UHFFFAOYSA-N 491.440 5.430 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)Nc3cccc(C)c3)cc2c1 20448260 KSQILVOSQWGYCZ-UHFFFAOYSA-N 480.611 5.604 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)N[C@@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1 20460814 MCWGGHYMZGMSRP-DEOSSOPVSA-N 485.049 5.747 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2cc(Cl)ccc2C)cc1 22277680 JRWCSUATMYSYCE-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 22534716 MNVISURZKPEKQJ-INIZCTEOSA-N 458.967 5.109 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)/C=C/c1ccccc1 22564378 ULYPCBJTXSRFDY-FMIVXFBMSA-N 457.555 5.647 0 40 JKAB COc1ccc(-c2nn(-c3ccc(C)c(C)c3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 22565465 JDAWAHABLBQTIM-UHFFFAOYSA-N 458.558 6.166 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3)nc2c1 22571666 GENFSDTZSIWGEX-MRXNPFEDSA-N 462.977 7.296 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1c(F)c(F)c(F)c(F)c1F 22704037 UHSIAZNEGWHGSV-UHFFFAOYSA-N 468.385 5.830 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CN2CCN(Cc3cccc4ccccc34)CC2)cs1 22800331 WBSLOVQOASKUGV-UHFFFAOYSA-N 456.615 5.299 0 40 JKAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1 23151319 MNMRMNDFGOWWHZ-QFIPXVFZSA-N 480.362 5.189 0 40 JKAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N[C@H](c1ccccc1)c1cc2ccccc2o1 23990295 GEGYOLNAAWTGRS-ISKFKSNPSA-N 496.510 6.160 0 40 JKAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)CC2)cc1 24608993 CGTRNCOFUIXLCT-UHFFFAOYSA-N 499.032 5.621 0 40 JKAB O=C(c1ccccc1OC(F)F)N1CCN(C(=O)[C@H]2CCCC[C@@H]2c2nc3ccccc3s2)CC1 24765081 BQYPIGLKYMYGHD-ROUUACIJSA-N 499.583 5.156 0 40 JKAB CCOC(=O)c1cc(Cl)c(OCC(=O)N2CC[C@H](C)Sc3ccccc32)c(Cl)c1 24992016 BHCVLPNWPGISRE-ZDUSSCGKSA-N 454.375 5.466 0 40 JKAB Cc1cccc(CSc2nnc(NC(=O)c3cc(-c4ccc5c(c4)CCCC5)on3)s2)c1 27989780 OWJVAGOROLPCCP-UHFFFAOYSA-N 462.600 5.925 0 40 JKAB Cc1c(C(=O)N(Cc2c(F)cccc2Cl)[C@@H]2CCS(=O)(=O)C2)oc2ccc(Cl)cc12 27992995 ZSGIGIGRQHGUAP-CQSZACIVSA-N 470.349 5.017 0 40 JKAB COc1ccc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Sc2ccc(C)cc2)cc1 28292755 MAAOWNFOJBWYJC-UHFFFAOYSA-N 487.650 6.798 0 40 JKAB Cc1nc(NC(=O)c2cc(-c3ccc(F)c(F)c3)on2)sc1-c1nc(-c2ccccc2)no1 31815944 GLAPQNIXUDXCBW-UHFFFAOYSA-N 465.441 5.354 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nc(SCc2ccc(F)cc2)ncc1Br 32622458 VXHKNKFNDKPUPN-UHFFFAOYSA-N 452.736 5.576 0 40 JKAB C[C@H](OC(=O)c1ccccc1OCc1ccccc1)C(=O)Nc1ccc(Br)cc1 32766805 VAHFQBSRXWUMAF-INIZCTEOSA-N 454.320 5.212 0 40 JKAB Cc1ccc(Oc2ccc(Cl)cc2NC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)cc1 32810765 UELUKARBMRHTPK-UHFFFAOYSA-N 455.942 5.024 0 40 JKAB Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2ccccc2c(=O)n1-c1ccccc1 32984685 HMXJXPZNDCDHKA-UHFFFAOYSA-N 459.958 6.295 0 40 JKAB CCOCCCn1c(SCc2cccc(Cl)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33267945 SCFAVIOGJXWGMI-UHFFFAOYSA-N 468.022 5.774 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 33587115 NYLUEWCLCWKTEG-JTQLQIEISA-N 490.243 6.212 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 33716503 WRLCEOHDFVHUFH-UWJYYQICSA-N 452.624 5.126 0 40 JKAB COc1ccc([C@@H]2[C@H](C(=O)NCCC(C)C)c3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1 33850732 ZXWOANOGUOUISC-KAYWLYCHSA-N 486.568 5.072 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(C)n(-c4cc(C)cc(C)c4)c3C)C2=O)o1 34807727 YDGKFTMHIOMFAF-WSDLNYQXSA-N 464.543 5.327 0 40 JKAB O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S 35039792 UCZPHKNZZDQCPM-UNOMPAQXSA-N 489.405 5.729 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1sc2cc(Cl)ccc2c1Cl 35045959 LVABBHTVUIRJRH-UHFFFAOYSA-N 450.199 6.642 0 40 JKAB COc1ccc([C@@H]2[C@@H](c3ccccc3)N[C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 35188537 CJXWPNYKOJPDKE-CKOYEXALSA-N 479.623 7.831 0 40 JKAB CC[C@@H](C(=O)Nc1cc(-c2nc(-c3ccc(OC)c(OC)c3)cs2)nn1C)c1ccccc1 35683142 UZRVURJIGOOEED-GOSISDBHSA-N 462.575 5.360 0 40 JKAB Clc1ccc2c(c1)[C@@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@H](c1cccc(Br)c1)O2 35843133 NTYHTBSDAITULR-CVDCTZTESA-N 483.749 6.074 0 40 JKAB Fc1ccc(C2=NN3[C@H](c4cccc(OCc5ccccc5)c4)Oc4ccccc4[C@H]3C2)cc1 36493281 DVLDWYLCRQBMQO-PXJZQJOASA-N 450.513 6.647 0 40 JKAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 39767305 PUQBOLMADWLHHE-UHFFFAOYSA-N 476.020 5.163 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43716692 UIPPODLKCFDRJH-KIHHCIJBSA-N 489.358 5.392 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(F)cc2)cc1 44087091 AZYIXSPNQUIGDR-UHFFFAOYSA-N 451.954 6.371 0 40 JKAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1ccccc1I 57317050 UFNBAOHZUZAZPA-UHFFFAOYSA-N 482.115 5.244 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)c1 57489109 PHIDXFURTLIKKZ-UHFFFAOYSA-N 455.630 5.055 0 40 JKAB O=C(Nc1ccccc1Br)NC1(c2cccc(Br)c2)CCOCC1 58315594 CZJSJXDSMHPWJC-UHFFFAOYSA-N 454.162 5.039 0 40 JKAB C[C@@H](Nc1ccc(OCc2ccccn2)c(Cl)c1)C(=O)Nc1ccc(Br)cc1 60168526 PXFLICUUJAHWBB-CQSZACIVSA-N 460.759 5.516 0 40 JKAB COc1cccc2cc(C(=O)Nc3ccccn3)/c(=N/c3ccc(OC(F)(F)F)cc3)oc12 67293596 OXJBLHSQDLPIJJ-SLMZUGIISA-N 455.392 5.220 0 40 JKAB CC(C)CN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2C(=O)OCc2ccccc2)cn1 72214554 BXPDUEBYZXRWHG-JOCHJYFZSA-N 453.583 5.953 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@@H]2CCCCN2C(=O)OCc2ccccc2)cn1)C1CCCC1 72215592 BLAYYOOIWNNOGH-DEOSSOPVSA-N 479.621 6.630 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1OC 72332620 FUGFVHQNXFUYEK-MBSDFSHPSA-N 485.403 6.160 0 40 JKAB O=C(COc1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl)NCc1ccccc1 96191938 URNBRLQOCOVOMN-UHFFFAOYSA-N 462.855 5.306 0 40 JKAB O=C(N[C@@H]1CCCc2c1[nH]c1c(Cl)cccc21)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 96231645 MBGSQWVERQJTLQ-LJQANCHMSA-N 492.428 5.212 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1cccc(F)c1 100425309 BTPBNVVOURWSDY-QXNWPYRLSA-N 488.562 7.690 0 40 JKAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102749785 PCHRNFDRVIKOHO-BHIFYINESA-N 453.325 5.353 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)C(=O)[C@H](C(=O)c1ccccc1F)[C@H]1OC(=O)c2ccccc21 102964400 YRDZXMGIXPRCGR-NVQXNPDNSA-N 473.500 5.176 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC 106686089 DQYXJDVQZHIGQL-WQRHYEAKSA-N 452.359 6.027 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4)C3=O)c3ccccc32)cc1 106710510 MYOCGSRCNXXBEC-MYYYXRDXSA-N 481.577 5.673 0 40 JKAB COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)CCc2ccccc2)cc1 222842547 UVPYGZMQMKAJBL-HXUWFJFHSA-N 464.993 5.015 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1cccc2c1CCCC2 222851483 JSHJINPZGGLJSK-QGZVFWFLSA-N 451.950 6.426 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 222928275 RIFZTHZDAKMDBA-KRWDZBQOSA-N 489.374 5.245 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 222985061 RYVNAPZLTBNRQT-LEWJYISDSA-N 474.399 6.016 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 223070395 REKQQXIDEPEXFW-SJORKVTESA-N 451.007 5.044 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)N[C@@H](C)CC)cc1 223189737 VGBSINZKBLUHMC-RBUKOAKNSA-N 473.455 5.276 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1 223241679 XAPKEKNJUHTQAB-RBUKOAKNSA-N 491.495 5.404 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223253936 GRUYYQBMBBBYKV-GDLZYMKVSA-N 484.684 6.001 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 223280110 IYXXJVNNIWQLNQ-GOSISDBHSA-N 465.034 5.685 0 40 JKAB CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223315415 IQBXCZBEDGYNNV-VWLOTQADSA-N 450.966 5.015 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccccc1 223401011 PKMPZFZWPVOHSX-ZEQRLZLVSA-N 480.420 6.821 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223436639 XABUGZJEIDKUHF-LOSJGSFVSA-N 459.546 5.662 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 223588250 RFXXRDPPMAJTHI-JOCHJYFZSA-N 477.070 5.553 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(Cl)cc1 223659184 VHPAFTHGKQGYAL-HSZRJFAPSA-N 475.029 5.230 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 223807233 HCQJGOKQBMYEQT-XMMPIXPASA-N 459.030 5.566 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 223884806 VIWGJBCCYMWRGH-OAHLLOKOSA-N 471.425 5.309 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 223938818 IQMGGTZUGYKFGO-JOCHJYFZSA-N 483.867 6.303 0 40 JKAB Cc1c(Cl)cnc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)c1Br 224006412 GNKRJHVMCDNIEA-UHFFFAOYSA-N 470.839 6.134 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 224014996 NYGGSOHGENRBKW-JIPXPUAJSA-N 493.047 5.446 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 224018859 MECBVNHGNICIPE-INIZCTEOSA-N 467.462 5.559 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224095872 HUCXAZKSCOJKFH-FQEVSTJZSA-N 453.435 5.170 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)c(C)[nH]1 224118708 SRBRIUGJRRLIJD-OQGFRWRESA-N 494.108 6.339 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 224199918 JNXDOJWDKDROMQ-RUZDIDTESA-N 452.664 5.403 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 224346034 UBFKOMWJLWCFKA-SVBPBHIXSA-N 452.627 6.229 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)OC)cc3)o2)cc1 224355009 SYFYGZDIRMYAIR-FTJBHMTQSA-N 483.593 5.868 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224372230 RLJVYYCQQPMSJW-LJQANCHMSA-N 491.503 6.413 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 224373679 CUFBMVUKQDKPLP-XRHLQHRESA-N 479.045 6.168 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224418656 UVQBBQJUDNNFPL-DNQXCXABSA-N 473.529 5.444 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)NC2CCCC2)cc1 224521837 NGCXROXPAQSOID-VWLOTQADSA-N 489.487 6.355 0 40 JKAB CC(C)c1ccc(N(CCCC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)cc1 224665957 LZIUHMPNAFLWMP-UHFFFAOYSA-N 450.604 5.247 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)c(OC)c1 224817609 FMCITUUGDYUYJY-BJKOFHAPSA-N 492.004 5.115 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 224843454 FJTQHKKABVNBIS-OAQYLSRUSA-N 485.839 5.605 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224919826 ANPOXLSJEUPOSA-HHHXNRCGSA-N 493.047 5.500 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1 225038709 BOMVVQXIDBCQLL-UXHICEINSA-N 489.454 5.085 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 225189412 MCZUIJYANPKCJJ-DEOSSOPVSA-N 456.627 5.315 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 225204285 KBUPTUPOAYIZJI-UXHICEINSA-N 451.010 5.758 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 225226333 FAGQWDXOSRGUST-OAQYLSRUSA-N 467.462 5.809 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 225604475 JZQUQBZCZHEFBG-MRXNPFEDSA-N 498.410 5.049 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225613432 UPNNWLBDCUKSGE-YCRPNKLZSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(OC)cc1 225696330 ADOQBKMUQHFZCC-KSFYIVLOSA-N 481.420 5.103 0 40 JKAB COc1cccc(N(CCCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1 225770976 GBCWHYXQCRMZPL-UHFFFAOYSA-N 488.993 5.326 0 40 JKAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1)c1ccccc1C 225794105 MSWDVEYMAVAWJS-OAQYLSRUSA-N 487.046 5.503 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)c2cccnc12 225864430 GHBZJRSRKCRSHC-UHFFFAOYSA-N 457.401 7.027 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)cc4C)c3)s2)cc1 225872541 GXRHCBJRMCFAKU-UHFFFAOYSA-N 492.626 5.492 0 40 JKAB C[C@@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)C1 225984143 IHOUYAYFLZNOKV-GOSISDBHSA-N 491.627 5.920 0 40 JKAB Clc1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-c3ccc(-c4ccccn4)cc3)cc2)n1 228981494 WXNBQAXONHNXJC-UHFFFAOYSA-N 497.001 8.255 0 40 JKAB FC(F)(F)c1ccc(N/C(=C/C=Nc2cccc(C(F)(F)F)c2)c2ccc(Cl)cc2)cc1 254507556 XZRFONQAEBVDRV-MHHKKASESA-N 468.828 8.233 0 40 JKAB COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)c(OCC(=O)O)c1 257209852 BSEFZLGYZPYMFR-UHFFFAOYSA-N 469.324 5.985 0 40 JKAB O=C1O[C@@]2(CCCN(Cc3cccc(OCc4ccccn4)c3)CC2)CN1Cc1ccccc1 257212922 CFLCVBYVIFYCCU-MUUNZHRXSA-N 457.574 5.038 0 40 JKAB C[C@@]12C[C@H]3[C@H](Cc4ccccc4)N[C@@H]1CCC[C@@H]2N3C(=O)c1ccnc(Cc2ccccc2F)c1 257240205 HSNMQADPIJKXCW-NEOPOEGOSA-N 469.604 5.168 0 40 JKAB CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)CCCc4ccncc4)CC3)C[C@@H]21 257256786 KMXCDESHZRQDMF-WIOPSUGQSA-N 469.025 5.615 0 40 JKAB COc1cccc(CN(C(=O)COc2c(Cl)cccc2C(=O)O)[C@H](C)c2ccccc2)c1 257276213 NSVBJXYLRZQLJI-QGZVFWFLSA-N 453.922 5.216 0 40 JKAB CC(C)(C)c1ccc(CN(Cc2ccccc2)[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2O)cc1 257291551 QHMUYBXDHQHEJJ-NSOVKSMOSA-N 472.629 5.368 0 40 JKAB O=C(O)CCN(CCc1cccc(Cl)c1)C(=O)c1cccc(OCc2ccc(F)cc2)c1 257305708 SRDAHXPVKNDXKR-UHFFFAOYSA-N 455.913 5.218 0 40 JKAB C[C@H](NC(=S)Nc1nc(N2CCC[C@@H](C)C2)cc(N2CCCC[C@H]2C)n1)c1ccccc1 260715381 NQSLPSZARGSIHM-AQNXPRMDSA-N 452.672 5.139 0 40 JKAB CC(C)c1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccccc2)cc1 260912041 AGWABGMUHAHYNI-OAQYLSRUSA-N 476.642 5.371 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3cc(C)c(C)cc3C)Oc3ccc(C)cc32)cc1 260919918 DWUBOBUXGLHJQQ-AJTFRIOCSA-N 492.641 5.062 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2C)c(C)c1 408546107 CGASJNMWFAFMIT-UHFFFAOYSA-N 489.062 5.588 0 40 JKAB O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NC1CCCCCCC1 408562612 DEDHWWAOBIKDNY-UHFFFAOYSA-N 492.641 5.903 0 40 JKAB CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3[nH]2)c(C(=O)Nc2ccccc2)c1C 408581946 JWQKIKPHISAXSA-UHFFFAOYSA-N 494.598 5.093 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2 408603762 FWTUOMGEDBQLLE-UHFFFAOYSA-N 493.456 5.274 0 40 JKAB O=S(=O)(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(Br)s1 408620072 MSZAFFKVOCNNSO-UHFFFAOYSA-N 452.439 5.779 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(C)c(C)c3)cc2)c1 408643322 AEWOEFLGQNDDRL-UHFFFAOYSA-N 488.584 6.003 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3c(C)cccc3C)cc2)c1 408646356 OPCMCNAKCKBCJD-UHFFFAOYSA-N 460.530 5.305 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1 408665939 MUZGBVYTNJEHAP-UHFFFAOYSA-N 477.266 5.303 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3)nc2-c2ccc(Br)cc2)cc1C 408699928 XHWHKCQDTFIBHC-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 408719628 ZZHSKKJNVDXOTM-RRDXFFBTSA-N 467.952 5.666 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(OC)c(Br)c3)S2)cc1 408776734 QVCFFSLCIXHXRE-LZOLKVDOSA-N 453.789 5.273 0 40 JKAB COc1ccc(-c2sc(NC(=O)c3ccc(Br)cc3)nc2-c2ccccc2)cc1 408827856 KWPOHNRBSTVICQ-UHFFFAOYSA-N 465.372 6.501 0 40 JKAB Cc1ccc2c(Cl)c(C3=N/C(=C/c4ccccc4OC(=O)c4ccco4)C(=O)O3)sc2c1 408839494 TVMAVJVHVNIIBJ-FOWTUZBSSA-N 463.898 6.020 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C(C(F)(F)C(F)(F)F)C[C@@]2(O)C(C)(C)C)c1 408947150 ANUPFXBUEBRZQP-LJQANCHMSA-N 450.448 5.018 0 40 JKAB Cc1cc(I)ccc1NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1 408977376 DBKNNBKIXIIBRV-NRFANRHFSA-N 484.337 5.100 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cc(C)cc(C)c2)=N[C@H]1c1ccccc1 408986398 CCCLCOWAECISBS-SANMLTNESA-N 499.636 5.650 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409047475 NYHFAOZIDAEGRW-JFTOOJIJSA-N 477.560 5.436 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(C)cc3)n(-c3cccc(C)c3)c(=O)c2c1C 409112428 GGKNFHRRGKUNPE-UHFFFAOYSA-N 477.655 6.056 0 40 JKAB CC(C)CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)C1=O 409149045 WIEZTEIXLUTMQM-NKVSQWTQSA-N 487.394 6.284 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O 409168464 MQAQVEKKMMDSOC-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C1=O 409232907 CFWJHCWWTGCXKA-WOJGMQOQSA-N 470.349 5.784 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)cc1 409239332 PLCLNLJMDIVZFG-HMAPJEAMSA-N 452.000 7.036 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccccc3F)cc2Br)C1=O 409243287 RNUVTMGRLJFCKF-RGVLZGJSSA-N 494.382 6.012 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409267152 SYORSGHFDTYKHS-VROMMPNASA-N 463.408 7.542 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)C1 409336050 RAPBQCSYTJPMEI-YHAMSUFESA-N 459.571 5.138 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1Br 409343918 IGXLIFLFELVHNL-UDWIEESQSA-N 497.370 5.286 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 409350133 XNVIABKZWWUXCB-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1 409356987 HTIJTUWXZYSGSL-LPYMAVHISA-N 494.956 5.607 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Br)c3)ccc2Cl)c1 409382311 RONBFFWLRCALMK-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB CC(C)c1noc(CCC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)n1 643568048 JLIWIJSHKWEMLI-LOSJGSFVSA-N 487.648 5.003 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2Cl)CO[C@H]1c1cccc(OCC(=O)Nc2ccccc2)c1 643587586 GSLRGGVWSKPBIH-ATZAZFCXSA-N 498.450 7.528 0 40 JKAB COc1cc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@H]3c3ccccc3)CC2)cc(OC)c1 2037978428 VUKJNUIRGNYKCB-SSEXGKCCSA-N 499.655 5.416 0 40 JKAB C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](NC(=O)CSCc3ccccc3)CC[C@H]12 2049252054 HXLUCEVTSDTSOS-FPJHFTSJSA-N 455.708 5.808 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccc(Cl)cc2)cc1 664270 FNYMECSNMKSOEQ-IAGOWNOFSA-N 471.026 5.478 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c(OC)cc1Cl 678864 JIJVJMYNATWXKA-UHFFFAOYSA-N 485.776 6.051 0 40 JKAB COc1ccccc1NC(=O)COc1c(Br)cc(Br)cc1Br 692819 UKSIPZGZOBISQX-UHFFFAOYSA-N 493.977 5.000 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=S)NCc3ccccc3)cc2c1 920215 KTJOEZKSOMYYKR-UHFFFAOYSA-N 471.626 5.312 0 40 JKAB CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(C)c(NC(=O)c3ccccc3Br)c2)c1C 969873 BRDVJJONLMGSDO-UHFFFAOYSA-N 467.363 5.823 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 1224577 UBYCTKLWCLABOV-UHFFFAOYSA-N 485.609 5.581 0 40 JKAB CCc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccccc2)cc1 1333086 FXXUQRZQAFEMQX-RUZDIDTESA-N 454.505 5.205 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCC3)Cc3ccccc3)cc12 1339723 GTFDWIPSCQYIOZ-UHFFFAOYSA-N 472.614 5.097 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2C(C)=O)cc1 1341610 UIEAMSKWDWGDPD-AREMUKBSSA-N 474.557 5.328 0 40 JKAB Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4ccccc4Br)ccc3c2=O)c1 1774659 JVXNCLVQCILNDC-UHFFFAOYSA-N 465.299 6.184 0 40 JKAB Cc1ccc(S(=O)(=O)C[n+]2sc(N(c3ccccc3)c3ccccc3)nc2-c2ccccc2)cc1 1775168 GSSKDXJJTYTWKZ-UHFFFAOYSA-N 498.653 6.307 0 40 JKAB C[C@H]1CCc2c(sc3ncnc(S[C@H](C)C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c23)C1 1789787 LFWOXIXFYCMEEO-WDEREUQCSA-N 485.984 6.608 0 40 JKAB CCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCC1 1805312 ZUURUDDWQBVNIH-UHFFFAOYSA-N 470.642 6.197 0 40 JKAB COC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)sc2c1CC[C@@H](C(C)(C)C)C2 1918751 SQZJTYNZINJXFL-OQRGYWNNSA-N 457.592 5.355 0 40 JKAB O=c1c2c3c(sc2nc(SCc2c(F)cccc2F)n1-c1ccc(Cl)cc1)CCCC3 2193567 FHTNFYXQKDHUKM-UHFFFAOYSA-N 474.985 6.550 0 40 JKAB CC(C)Sc1nc2sc3c(c2c2nnc(SCCN4CCCCC4)n12)CC(C)(C)OC3 2224657 JSVARJWNIRUKRW-UHFFFAOYSA-N 477.725 5.269 0 40 JKAB Brc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)c1 2248130 XCVKXVVMXAXMSJ-SFTDATJTSA-N 463.360 5.315 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2-c2ccc(C)cc2)cc1 2349589 CHQJAQPYBUAKDF-UHFFFAOYSA-N 493.032 6.156 0 40 JKAB C[C@H]1CCc2sc3nc(SCC(=O)c4ccccc4)n(Cc4ccccc4)c(=O)c3c2C1 2372017 UUIMNJQAMZRCHN-KRWDZBQOSA-N 460.624 5.606 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1 2449310 DSJDJPSULUAINK-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(OC)cc2)cc1 2449429 RSDGFZUXDDYQKV-UHFFFAOYSA-N 474.586 5.381 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)cc1 2450094 IGNGZFXZNFPKML-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB Cc1ccc(SCCSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(Cl)c2)cc1 2616033 JWZQVDJEKFHVGU-UHFFFAOYSA-N 486.493 7.742 0 40 JKAB COc1ccc(CC(=O)NCCSc2c(-c3ccc(Br)cc3)[nH]c3ccccc23)cc1 2721211 PGXOJVKKAUCSSK-UHFFFAOYSA-N 495.442 6.057 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(=O)OC(C)C)c3ccccc3n2)cc1 2740576 IXKMCRGTRJBYFL-UHFFFAOYSA-N 474.582 6.406 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2cccs2)c2ccccc2)sc2c1CC[C@@H](C)C2 3258791 JESZMGVRAXLMDM-QVKFZJNVSA-N 483.611 5.648 0 40 JKAB O=C(OCc1ccc(Cl)cc1Cl)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 3261347 WLUGAKNKPSXDOM-UHFFFAOYSA-N 472.151 6.828 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(OC(F)F)cc3)nc3ccccc3c2=O)c1 3282265 NHKVVNLVWULKQU-UHFFFAOYSA-N 481.524 5.335 0 40 JKAB CC(C)(C)c1ccc(C(=O)CCC(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1 3291766 HSFPQYSXIABRKB-UHFFFAOYSA-N 470.780 6.089 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1 3314493 HZNFDKGSXFYOQI-UHFFFAOYSA-N 455.482 5.336 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C(=O)Nc1nc(-c2ccccc2)cs1 3346161 QBVCOVZTXDPHTK-MRXNPFEDSA-N 477.659 6.022 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)c1ccc(Br)s1 3375494 OTTLEQNKIVQTGX-UHFFFAOYSA-N 491.819 5.838 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1 6288771 IAYIDSUGVFFVDP-UHFFFAOYSA-N 488.421 6.406 0 40 JKAB Cc1cccc(N(C(=O)COc2ccccc2)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cccc(C)c2)c1 8439677 RFNWERHKORQZJD-KYJUHHDHSA-N 492.575 5.536 0 40 JKAB Cc1cccc(Cc2cnc(NC(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)s2)c1 8612611 FWCPHLRZQZGIRJ-XMMPIXPASA-N 454.551 5.749 0 40 JKAB COc1cc2ccnc([C@H](OC(=O)c3ccccc3)c3ccc(OC)c(OC)c3OC)c2cc1OC 8652985 XEEHTFAGYISFAM-RUZDIDTESA-N 489.524 5.224 0 40 JKAB COc1ccc(C2=N/C(=C\c3cn(C)c4ccccc34)C(=O)N2CCc2c[nH]c3ccc(C)cc23)cc1 8757832 VDHIEOGTYAYSLG-QRQIAZFYSA-N 488.591 5.849 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1F)c1cccc(Cl)c1 8810240 JWMGFCJBIDKEIS-UHFFFAOYSA-N 472.847 5.551 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1F)c1ccccc1F 8810636 YSXZFLNZXPZCFE-UHFFFAOYSA-N 471.312 5.002 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)/C=C/c1ccco1 8831021 QWXNVRKIKFYBOW-DHZHZOJOSA-N 461.543 5.746 0 40 JKAB Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c1 8832909 PQFVOOBUYIJHFW-UHFFFAOYSA-N 495.604 5.953 0 40 JKAB CCOc1ccccc1NC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@@H](C)C2 8856825 PCSFHJKGCZEHLK-KVXAFKILSA-N 492.685 6.679 0 40 JKAB COc1cc2c(c(OC)c1OC)-c1ccc(Nc3ccc(Cl)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2 8876825 CYWJZKVLIHVWAR-NRFANRHFSA-N 494.975 5.260 0 40 JKAB biogenic O=S(=O)(c1cc(Cl)ccc1Cl)n1ccc(-c2ccccc2OCc2ccc(Cl)cc2)n1 8888406 MWOMKAMIGFVYPL-UHFFFAOYSA-N 493.799 6.326 0 40 JKAB COc1cccc(CSc2nc(-c3cccc(C)c3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116386 LOESBSXENPWYQU-UHFFFAOYSA-N 471.582 5.645 0 40 JKAB Cc1ccccc1-c1nc2c(c(SCc3ccc(Cl)cc3)n1)Cc1c(CO)cnc(C)c1O2 9116396 GPEKJZKFPAAQGM-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 9215949 QFUZPKJDBRWNSB-AZGAKELHSA-N 481.423 7.542 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(C)n1-c1ccc(Cl)cc1 9296216 CEBNJHGBFWGPGY-UHFFFAOYSA-N 479.831 5.593 0 40 JKAB CCOc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccc(Cl)cc2)cc1 9308522 ZEZQCAQXTSMMGD-UHFFFAOYSA-N 461.978 6.155 0 40 JKAB COc1cccc(C(=O)Nc2c(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc3n2C)c1 9327910 WLPCTZKBHYMELU-UHFFFAOYSA-N 452.432 5.485 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc2c(c1)OCO2 9335028 SSDWZRQHJNXSIH-QVLXXCBVSA-N 473.550 5.553 0 40 JKAB O=C(NCc1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1ccccc1)c1ccccc1F 9368975 LHNIUIQKOGTPOW-UHFFFAOYSA-N 486.494 5.648 0 40 JKAB Cn1c(S[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)nnc1C1CC1 9384120 ISUOBQWWOYOOBO-KRWDZBQOSA-N 466.916 5.837 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-c1ccc(Cl)cc1)Nc1ccnc2ccccc12 9429465 SFUKISPPOKCIDZ-UHFFFAOYSA-N 461.934 5.460 0 40 JKAB COc1ccccc1-n1c(SCCCC(=O)Nc2c(C)cccc2C)nc2ccccc2c1=O 9439116 GPEQFCDTAMTGNP-UHFFFAOYSA-N 473.598 5.522 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2Cc2ccco2)cc1 9478843 JLCFKGQXQRPPIO-UHFFFAOYSA-N 476.602 5.661 0 40 JKAB Cc1nc(Cc2nnc(SCC(=O)c3cc(C)n(CCc4ccc(F)cc4)c3C)o2)cs1 9498341 CBCXRPCCJYKASJ-UHFFFAOYSA-N 470.595 5.200 0 40 JKAB Cc1ccc2nc(COC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)cc(=O)n2c1 9633889 REDKBXKWNPICEZ-UHFFFAOYSA-N 461.930 5.290 0 40 JKAB Clc1ccc(-c2nnc(SCc3nc(-c4ccccc4)no3)n2C[C@H]2CCCO2)cc1 9812687 LSZYPYMAWKWBRC-GOSISDBHSA-N 453.955 5.120 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccccc1)Nc1ccc(F)c(Cl)c1 9834468 YRTKVNWYVVUJRS-UHFFFAOYSA-N 493.947 5.714 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)nc2c1Cc1ccccc1O2)Nc1ccccc1F 9859623 YDFJZMJXGGTLTP-UHFFFAOYSA-N 477.948 6.363 0 40 JKAB CC(C)C[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)c1ccccc1 9884524 TUZGQWLIKQUAEQ-GOTSBHOMSA-N 482.625 5.259 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc(OCc3ccccc3)c2)n2ncnc2N1 9892428 CMIQZKQOWFBRJB-DEOSSOPVSA-N 471.948 5.438 0 40 JKAB CCOC(=O)[C@H](Sc1nnc(-c2cccs2)n1-c1ccccc1OC)c1ccccc1 9984808 RLSBKJUUCPRXNF-HXUWFJFHSA-N 451.573 5.401 0 40 JKAB O=S(=O)(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1Cl 11667375 XGDMPKFOIIGDPA-OAQYLSRUSA-N 475.795 5.643 0 40 JKAB CCOC(=O)c1oc2cc(OC(=O)CCC3CCCC3)ccc2c(=O)c1-c1nc2ccccc2s1 11867706 ALEFBDGETBQIIP-UHFFFAOYSA-N 491.565 6.122 0 40 JKAB biogenic O=C(Cn1cc(S(=O)(=O)Cc2cccc3ccccc23)c2ccccc21)N1CCCCCC1 12226047 VPXYYUBUOCLWGV-UHFFFAOYSA-N 460.599 5.171 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3ccc(C)c(C)c3)(N3CCCCC3)C(C)(C)C)ccc21 12524753 DMAGTCZDTONWKH-DHUJRADRSA-N 485.656 8.789 0 40 JKAB Cc1nn(-c2ccccc2)c(N)c1C(c1cccc(F)c1)c1c(C)nn(-c2ccccc2)c1N 12569835 FYNCRDAMTXUZBZ-UHFFFAOYSA-N 452.537 5.159 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CN(CC)Cc1ccccc1 12632706 DWUPWGGEJCDFGO-UHFFFAOYSA-N 482.602 5.070 0 40 JKAB O=C(CSc1ncccc1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2)Nc1ccc2c(c1)OCO2 12775309 ZACPIERNVJRMHO-UHFFFAOYSA-N 495.560 5.365 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CCCc1c[nH]c3ccccc13)CC2 12789599 IUGSUDFKPQXXHM-GDLZYMKVSA-N 454.570 5.682 0 40 JKAB CSc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 12817840 MVQKKJMVEJYDJR-OAHLLOKOSA-N 485.034 6.081 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C2\N=C(c3cc(C)cc(C)c3)OC2=O)cs1 12871792 HISLGFIDUDRHAU-JAIQZWGSSA-N 451.935 5.442 0 40 JKAB C[C@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N(C)CC(=O)Nc1ccc(Cl)cc1 13038969 UYSOBNHPTYZWQB-QGZVFWFLSA-N 493.032 5.438 0 40 JKAB COc1cc(C(=O)COC(=O)c2ccccc2SCc2c(C)noc2C)ccc1OC(F)F 13095967 DATXMAFADULHEC-UHFFFAOYSA-N 477.485 5.233 0 40 JKAB CC(C)c1ccc(N(C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c2nc3ccccc3s2)cc1 13102164 UABPNDOKXXEXFR-SFTDATJTSA-N 475.614 5.650 0 40 JKAB COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C)C4)o1 13115111 RXIMHEPMZLAWIQ-CQSZACIVSA-N 466.584 5.244 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)nc2ccccc2c1=O 13130060 JBZKMWUOGPNPBH-SFHVURJKSA-N 481.577 5.667 0 40 JKAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C(=O)N(C)Cc1ccccc1 13138347 NOXWRRQKLJZBQM-QGZVFWFLSA-N 481.687 5.591 0 40 JKAB CCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1C 13141941 CZMUJKMWDPDTEC-UHFFFAOYSA-N 466.006 5.842 0 40 JKAB COc1ccc(-n2nc(C)c3c2N=C(O)C[C@H]3c2ccccc2OCc2ccccc2F)cc1 13552245 YOGFZDKWEKTKOG-QFIPXVFZSA-N 457.505 6.031 0 40 JKAB O=C(Nc1s/c(=N\c2ccccc2)n(C[C@H]2CCCO2)c1-c1ccccc1)c1ccccc1 13564553 WDJGTLDKLKJIIG-FPDKYURTSA-N 455.583 5.880 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)c1c(ncn3nc(-c4ccccn4)nc13)O2 13811683 OGBHQOYWBIVLPL-JOCHJYFZSA-N 491.942 5.620 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 14013434 PKOHCZHGJLNLOH-XMMPIXPASA-N 452.576 5.209 0 40 JKAB CCOc1ccc(OCCSc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc1 14092760 SXNGBVSQEYYQNM-UHFFFAOYSA-N 486.515 5.974 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)/C=C/c3cccc4cccnc34)cc2)cc1 14811547 RYAQQDTVCSQSSI-LICLKQGHSA-N 495.535 5.081 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 16047373 DMDQJEWZMWAKPL-HSZRJFAPSA-N 492.373 5.295 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4ccccc4c3)ccc2Cl)cc1C 16312535 CZLWULDSXHKGBW-UHFFFAOYSA-N 464.974 6.163 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4nc5ncccc5o4)cc3C)o2)cc1Cl 16346678 QCESADZHMCMSNO-FMIVXFBMSA-N 469.928 7.072 0 40 JKAB O=C(O)c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)c1cccc2c(Br)cccc12 16431530 RGLBZOROYUWHBI-UHFFFAOYSA-N 498.185 5.734 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c1 16639328 AGSVUYHZSHRZFE-UHFFFAOYSA-N 477.611 5.975 0 40 JKAB COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(F)cc23)Cc2ccco2)c1 16977331 CNJZPHXUDSPSQS-UHFFFAOYSA-N 467.566 5.667 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc4c(cc2Br)OCO4)N3)C1 17085912 XQDHJLRVTCYWLP-MGNBDDOMSA-N 463.397 5.244 0 40 JKAB O=C1[C@H](Oc2ccccc2)[C@]2(c3ccc(Cl)cc3)C[C@@H](c3ccccc3)Sc3ccccc3N12 17154319 KPDZTXCMPSRVNH-HPUNYJORSA-N 484.020 7.267 0 40 JKAB C[C@H]1CC[C@H]2C(=O)N(c3ccc(OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C(=O)[C@@H]2C1 17987327 GNMIVZXQCOWFFO-AFWDCEBSSA-N 453.538 5.541 0 40 JKAB COc1cc2c(cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)oc1ccccc12 19074421 ZUNSACFJKHWFKW-UHFFFAOYSA-N 453.338 6.885 0 40 JKAB Cc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccc2c(c1)NC(=O)CO2 19796457 LCIJOBUBNWGGIG-UHFFFAOYSA-N 455.539 5.220 0 40 JKAB COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 19856671 UWRFWQWCAOFJMW-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCOC(=O)c1sc(N2C(=O)C(O)=C(c3nc4ccccc4s3)[C@@H]2c2ccc(O)cc2)nc1C 19902197 YLRLMXYSXKSMEA-SFHVURJKSA-N 493.566 5.001 0 40 JKAB Cc1ccc(F)cc1NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 20011705 XARHOXVYFDXDJZ-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 20239798 ZPNNLCDICSZLLE-HSZRJFAPSA-N 490.934 6.385 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1 20241903 GISNNJOVTTVMEK-UHFFFAOYSA-N 456.586 5.570 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c3ccccc3n2)cc1 20368484 BBUVSJIYCUXSGI-UHFFFAOYSA-N 497.642 6.758 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)c4ccccc4I)ccc3o2)cc1 20411178 AAQUSSWSFJMXMH-UHFFFAOYSA-N 482.321 6.475 0 40 JKAB Cc1ccccc1-c1nc(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)cs1 20419155 IPRAUGXTCOYCGE-KRWDZBQOSA-N 454.646 5.910 0 40 JKAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3ccccc3Sc3ccccc3)cc2C[C@@H]1C 20449236 JGXMPGPZQBIIFO-KRWDZBQOSA-N 452.601 5.191 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)cc1 20766599 JFKFHHJECSZFCJ-UHFFFAOYSA-N 483.033 6.076 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 22565640 FJHGGSHVFPTPPV-HXUWFJFHSA-N 458.602 6.767 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)ccc3o2)cc1 22567743 NPUYRHRQOJHWEC-UHFFFAOYSA-N 460.402 6.740 0 40 JKAB C[C@@H]1CCCN([C@@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C1 22852518 UHJGTBYSGKAYCJ-PXAZEXFGSA-N 463.390 5.885 0 40 JKAB CCOC(=O)c1c(NC(=O)Cc2cccc3ccccc23)sc2c1CCN(Cc1ccccc1)C2 23153724 CWNWSFPYGRRFQW-UHFFFAOYSA-N 484.621 5.818 0 40 JKAB O=c1c2ccc(Cl)cc2nc(SCc2nc(-c3cccs3)no2)n1Cc1ccco1 23222578 UMRPIRAGDQIMAW-UHFFFAOYSA-N 456.936 5.095 0 40 JKAB COCCn1c(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nnc1-c1ccccc1 24168567 JEBMCMXJNXYJGQ-VWLOTQADSA-N 468.582 5.789 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(C)cc4)CC3)ccc21 24609138 DLMBYEIPZHEPKH-UHFFFAOYSA-N 489.641 5.303 0 40 JKAB CC[C@@H](CNC(=O)CSc1nnc(-c2cccc(C)c2)n1Cc1ccco1)c1ccccc1 24988973 DYHKSYYHEVXRJP-FQEVSTJZSA-N 460.603 5.297 0 40 JKAB COCCNC(=O)/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccc(Cl)cc1 27061546 CJCXCICZQLZJIX-XSFVSMFZSA-N 492.881 5.152 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C)cc1 27551302 MQTMKMYCZNVBRO-UCQKPKSFSA-N 476.960 5.719 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)no2)cc1C 27580473 NZAQPUXVODJIQC-UHFFFAOYSA-N 454.457 6.327 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc(C)c1Cl 32114985 AFZKZTPEPMLWQF-UHFFFAOYSA-N 477.294 6.714 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)ccc3o2)cc1C 32116728 BHTCWVBWKJVWDJ-WUXMJOGZSA-N 461.974 6.291 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3cccc(Cl)c3)nc2c1 33074199 MVXNIFTWSPUZCS-UHFFFAOYSA-N 492.044 5.725 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1 33615394 DCRUGSWCHDULDR-MDWZMJQESA-N 462.594 5.071 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(Cl)cc1 33653129 AUODKSQCYZSCHH-UHFFFAOYSA-N 469.349 5.894 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](NCCc2ccccc2)c2ccccc2)sc2c1CC[C@H](C)C2 34800869 FHJCBZLGQCRZQP-UQBPGWFLSA-N 476.642 5.562 0 40 JKAB O=C(OCCOc1ccc(Br)cc1)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 34828751 DKWWTZXAZYGOKB-MSUUIHNZSA-N 490.353 6.313 0 40 JKAB CCOc1c(Br)cc(CNc2ccc(Br)cc2C)cc1Br 35018457 ARGPTGLDCOXMFQ-UHFFFAOYSA-N 478.022 6.293 0 40 JKAB O=C1N=C(Nc2ccccc2C(=O)O)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 35043061 UDDVSZFTZOKARE-ZDLGFXPLSA-N 469.862 5.289 0 40 JKAB CCOc1ccc(C2=NN3[C@H](c4ccc(C(C)C)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 36352162 MNCKKNOJCPHPIY-VPUSJEBWSA-N 491.429 7.214 0 40 JKAB C[C@@H](c1nnc(SCc2nccn2Cc2ccccc2)n1-c1ccc(Cl)cc1)N(C)C 36393249 IPMZHBCWRFPXDL-KRWDZBQOSA-N 453.015 5.080 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 38756785 DZKHAWFENQTAKI-HNNXBMFYSA-N 477.007 5.269 0 40 JKAB CCCCC1CCC(C(=O)Nc2ccc(Cl)cc2OCc2cc(=O)n3oc(C)cc3n2)CC1 41077217 SXPQCOGTHICMRL-UHFFFAOYSA-N 471.985 5.763 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NCc5cccc(Cl)c5)C4)nc23)cc1 49421290 QVFHDKFNEYURGG-IBGZPJMESA-N 493.032 5.146 0 40 JKAB COC(=O)CN1[C@@H](c2ccccc2OC)Nc2ccc(Br)cc2[C@H]1c1ccccc1 49581289 HKSKUZFFZKEUKP-RPWUZVMVSA-N 467.363 5.146 0 40 JKAB Cc1c(NC(=O)[C@@H](C)N[C@H](c2ccc(C(C)(C)C)cc2)C(C)C)c(=O)n(-c2ccccc2)n1C 57503171 FWWQCXWXLHPWNX-DVECYGJZSA-N 462.638 5.096 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 57522984 WHQSPRQJBHNLNL-UHFFFAOYSA-N 474.630 6.046 0 40 JKAB O=S1(=O)[C@@H](c2ccccc2)[C@@H](N2CCCCC2)[C@@H]1[C@@H]1CC2c3ccccc3C1c1ccccc12 57675735 RRIBTWMCISRUHX-NBWAEJOISA-N 469.650 5.677 0 40 JKAB in-vitro C[C@H](Sc1ccccc1Cl)C(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1 58166863 PBVAWYNHUHSUDI-HNNXBMFYSA-N 452.407 5.240 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)c4ccc(-c5ccccc5)cc4)sc3c2)cc1 59497940 NSANUDHLWDLSAD-UHFFFAOYSA-N 494.641 7.499 0 40 JKAB COc1ccc(-c2csc3ncnc(N4CCC[C@@H](CN(C)Cc5cccnc5)C4)c23)cc1 65567861 WBLVXHHMEMQCMI-FQEVSTJZSA-N 459.619 5.110 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)c1 67216712 BAOBMWUJDSNJOL-UHFFFAOYSA-N 474.032 5.553 0 40 JKAB COc1cc(OC)c(C(=O)N2c3ccc(C)cc3-c3c(ssc3=S)C2(C)C)cc1OC 67225188 RKLMSZGZMWAGAL-UHFFFAOYSA-N 473.641 6.436 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccccc2Cl)cc1 71328081 BFYRRMKOBACVME-UHFFFAOYSA-N 484.065 6.752 0 40 JKAB C[C@H](Nc1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1Cl)c1ccccc1 72038820 XUHPUFGVFHSNNU-INIZCTEOSA-N 469.994 5.206 0 40 JKAB COc1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccco3)=NN2C(=O)C(C)C)c1 97105026 BFFVHWWHTBMNCK-DEOSSOPVSA-N 454.530 5.475 0 40 JKAB O=C(COc1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(-c2ccccc2)cc1 102531801 HNQNLJFONATHGQ-RGXZNCPUSA-N 451.522 5.151 0 40 JKAB OC1=C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2cc(F)cc(F)c2)C[C@H](c2cccc(Cl)c2)C1 102566780 GPHGXLSILFYCNP-WLRWDXFRSA-N 480.824 6.294 0 40 JKAB COc1ccc(C(=O)Oc2ccc([C@@H]3Nc4ccccc4N=C4CC(C)(C)CC(O)=C43)cc2)cc1 102645785 FEHHFCIELSHXHI-MHZLTWQESA-N 468.553 6.786 0 40 JKAB COc1ccc([C@H]2CC3=Nc4nc(C(F)(F)F)nn4[C@@H](c4cc(F)cc(F)c4)C3=C(O)C2)cc1 102667554 UZXIHFNSOLVOFR-YUNKPMOVSA-N 476.405 5.649 0 40 JKAB O=C(Oc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)c1cccc(Br)c1 106681768 BCGYXCZBAZCSKT-BKUYFWCQSA-N 494.366 5.905 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccc(C)cc1C 107771463 ACHVFJRVDITAJI-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)C=C[C@@H]32)C1 123214587 BGCCNRJWJYMBBE-ILXIQJSRSA-N 456.667 6.141 0 40 JKAB CC(C)(CC(=O)Nc1ccc(OCCc2ccccc2)cc1)CC(=O)Nc1cccc(Cl)c1Cl 199419860 JRVBKMKLOGPZJE-UHFFFAOYSA-N 499.438 6.999 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccccc1 216345454 XNICLHNNQFDNSV-QHCPKHFHSA-N 456.995 5.187 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 222502009 LYWICCOODBWEMZ-WZONZLPQSA-N 477.070 5.304 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222748662 GCXRTDWTOYREIF-INIZCTEOSA-N 451.394 5.013 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223122012 DNKGSRFBOCEENN-AREMUKBSSA-N 494.632 5.552 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1C[C@@H]1CCCO1 223324197 KTIOPFBMYLELRV-RXYZOABWSA-N 474.413 5.800 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1Cl 223425389 YBLZLAKNZPAIRI-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl 223426185 RWKOJKDXMPGOJV-JIPXPUAJSA-N 495.038 5.885 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 223450095 JLQRULHHCLQJJS-OAQYLSRUSA-N 481.489 6.116 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223820561 XQOJNTVWKXNKNT-LJQANCHMSA-N 471.041 5.492 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 223918707 MGJOVSUHTNMOTA-INIZCTEOSA-N 465.421 5.223 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223962994 CWLPDXHEWRRFDD-INIZCTEOSA-N 465.421 5.223 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 223984194 RLBMPVFBBRQEFT-DQEYMECFSA-N 471.561 5.147 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224132688 ACPPXUVEIITSJM-HXUWFJFHSA-N 453.435 5.170 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c(C)c1 224192112 GITQRLLMWREJHP-AREMUKBSSA-N 472.629 5.237 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 224213644 PKOFGBCQGPNVJT-JWQCQUIFSA-N 459.018 6.320 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 224274691 GFPHNKUUPVJRNY-XMMPIXPASA-N 499.438 5.539 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 224359196 RVWWGAWTVSPPBJ-AREMUKBSSA-N 497.010 5.333 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1CSc1ccc(Cl)cc1 224390052 XCFNUHOGORMWOI-UHFFFAOYSA-N 470.997 5.742 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 224407294 PAMZLNYIWUIAAU-JOCHJYFZSA-N 465.396 5.541 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1Cc1ccccc1 224430777 SOQUZOSQIVQJFB-FTJBHMTQSA-N 456.590 5.864 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)c1 224451081 MBAIHECQJYGNJR-QGZVFWFLSA-N 497.488 5.425 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)S(C)(=O)=O)c1 224659864 UYEZDFZHJRPWEF-UHFFFAOYSA-N 484.621 5.774 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 224667687 GOZNYHOLIWEVAH-QHCPKHFHSA-N 461.071 5.461 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1C 224752902 SCXXNHNDRSAXHR-IBGZPJMESA-N 471.439 5.085 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 224812476 HIHAKJIRTOFBEF-GOSISDBHSA-N 477.045 5.579 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 224850193 LVOFDRUJBWAWCS-GOSISDBHSA-N 493.500 6.342 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)ccc1F 224896630 CSWJQUOIZZNWMX-CLJLJLNGSA-N 462.638 6.630 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 224930051 JPGUQZRUEFQJOG-INIZCTEOSA-N 481.851 6.056 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 225208427 DTMWNSLAWBZHPT-VWLOTQADSA-N 489.031 5.894 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 225272581 REJNCRQDHBKMNF-MSOLQXFVSA-N 479.448 5.828 0 40 JKAB Cc1cc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)ccc1N1CCCC1=O 225346688 PQSSTEYSLUTIII-UHFFFAOYSA-N 468.475 5.648 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1 225487371 DZVBGDMULSBWSK-HHHXNRCGSA-N 476.592 5.069 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C(C)C)c1C 225547180 BDYUASKTLZLLNV-SXOMAYOGSA-N 489.689 5.645 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225607950 AOMLUXRJXUHWLE-VGSWGCGISA-N 465.034 5.434 0 40 JKAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225669037 FIDNHYVKSFUENW-QHCPKHFHSA-N 454.614 5.267 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 225694398 RZGLHUDBTZDZSP-HTAPYJJXSA-N 479.448 5.711 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)ccc2n1Cc1ccccc1 225739551 HELIDXVNHOMGKF-UHFFFAOYSA-N 465.383 5.219 0 40 JKAB CC(C)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225782606 VQSTZFBJMHRXKM-UHFFFAOYSA-N 473.019 5.689 0 40 JKAB COc1cc(N)ccc1NC(=O)c1ccc(-c2ccc(Br)cc2Br)o1 227147873 PCCYLEARTKHCAA-UHFFFAOYSA-N 466.129 5.315 0 40 JKAB Cc1cc2cc(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(O)nc2cc1C 253500426 MWQIVRNBSVSSJW-NOZRDPDXSA-N 478.641 5.037 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@@H]1C[C@H](C(=O)c2cccc(Cl)c2)[C@H](c2cccc(F)c2)N1 257207822 BJLCGBRVNWADDV-FKBYEOEOSA-N 457.332 5.673 0 40 JKAB CC(=O)n1cc(CN2CC[C@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)c2ccccc21 257234649 GUNINICQUYGEAX-IBGZPJMESA-N 459.615 5.644 0 40 JKAB C[C@]1(NC(=O)Cc2ccc(Cl)cc2)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(F)c2)C1 257324563 WPGRSSZUQHYBLF-GSLIJJQTSA-N 472.387 6.843 0 40 JKAB CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 260912203 ANGCPGAFBMHTJK-PKTZIBPZSA-N 493.069 5.040 0 40 JKAB Cc1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1Cl 408546055 PWBIKJGZJPODPF-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1OCC 408587287 SYCIOCGYNGGGKB-UHFFFAOYSA-N 470.547 5.034 0 40 JKAB COc1ccc(OC)c(N(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)c1 408623234 DWUZDQBSHQMBOM-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB CC[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C1)C(=O)c1ccccc1 408637459 KRPLWBCVVBBZFB-WXVAWEFUSA-N 499.607 6.334 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccccc3Cl)cc2)cc1 408644426 FOZPCBCINWHEQF-UHFFFAOYSA-N 482.920 5.042 0 40 JKAB CC[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2C(=O)c2ccccc2)C1)C(=O)c1ccccc1 408646392 IUGXQVDFMOFFOK-HYBUGGRVSA-N 489.955 5.129 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3)nc2-c2ccc(Br)cc2)cc1 408698606 ONAOMJBYMBQRRY-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1cccc(F)c1 408783964 PQSBWEBEJMLUCG-ZGOFBEGVSA-N 478.589 5.965 0 40 JKAB O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1 408901954 JHXHFMHNDMKRQH-PCLIKHOPSA-N 481.529 6.358 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1)C1c3ccccc3C2(Cl)c2ccccc21 408919009 RPVDFINNRIHAMU-ISQHLFTMSA-N 488.292 6.106 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 408975385 AXTAIKDBWPKYFC-UHFFFAOYSA-N 454.578 6.090 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(F)c4)c(Cl)c3)N(C)C2=S)cc1 409032609 KAPRGRFMZDPAIO-HAHDFKILSA-N 496.991 6.061 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccccc1Cl 409071237 GDKJCIOPHYCVAO-BKUYFWCQSA-N 472.418 7.381 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(C)c3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409118887 QPMYDBMGVPUVNC-UHFFFAOYSA-N 498.073 6.401 0 40 JKAB CC(=C\c1ccccc1)/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O 409159169 QFNZFDLDMLQUTO-JOEZZVDMSA-N 457.349 5.070 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)o2)cc1 409160882 ZYOUVDMPZXKIIJ-HYARGMPZSA-N 490.537 5.107 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3c(OCc4ccc(Cl)cc4)ccc4ccccc34)C2=O)c1 409228811 FNIJEMBGPFBHHU-WGOQTCKBSA-N 482.967 6.474 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1cc2cc(Cl)ccc2o1 409329858 HSPLBHTVQSDJOU-UHFFFAOYSA-N 454.983 6.219 0 40 JKAB CCc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1 409351345 UDJVNJYAVSPLNZ-MFOYZWKCSA-N 479.783 5.340 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1C 409386545 MNDXBKXMLHXZTF-UHFFFAOYSA-N 466.603 5.247 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)Nc1cccc(Cl)c1 409407886 ARASXQVPGZILNM-UHFFFAOYSA-N 470.765 6.092 0 40 JKAB COCC(=O)N1CCCCCCCCN(C(=O)c2cc(Cl)cc(Cl)c2)Cc2ccccc21 643588901 LQUNGNPMOZEKDL-UHFFFAOYSA-N 477.432 5.969 0 40 JKAB CN(C(=O)CN1CCC[C@H]1c1csc(NC(=O)c2ccc(C(F)(F)F)cc2)n1)C1CCCCC1 1615189474 RPQZXYIFZVNZEH-FQEVSTJZSA-N 494.583 5.342 0 40 JKAB NC(=O)c1cccc(-c2cccc([C@H]3CCCN(C(=O)C4(c5ccc(F)cc5)CCCC4)C3)n2)c1 2037846434 XKXGWCCTJHNVOM-QFIPXVFZSA-N 471.576 5.205 0 40 JKAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccc(F)c(Cl)c3)C[C@H]2C[C@@H]1Oc1cnccn1 2332242835 ULUQMMLEOHDJIL-RXJAJXMTSA-N 491.998 5.458 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865798 MSPAROZJDWFINM-OPDFLTKYSA-N 491.377 5.771 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccccc3Cl)n2-c2ccccc2)c1 888150 SYAKESDCGJGIJY-UHFFFAOYSA-N 463.994 5.572 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2-c2ccc(C)cc2)cc1 925260 ZYRAQYPKGHYOTD-UHFFFAOYSA-N 477.565 5.066 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)[C@H]1COc2ccccc2O1)c1ccc(F)cc1 930988 WJFDJMATZGIKIN-NOZRDPDXSA-N 494.588 5.250 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 950535 REPVLBYNLHCRMQ-UHFFFAOYSA-N 490.943 5.061 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)c(Br)cc1O 980652 YKUMZMGBJFNZTN-OMCISZLKSA-N 472.719 5.192 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3cncc(F)c3)nc2c1 1263847 YETMGUKDKDXZDZ-GORDUTHDSA-N 458.276 5.996 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 1374052 YHOZGPXAUJWDPP-MHZLTWQESA-N 496.615 5.180 0 40 JKAB Cc1ccc(OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(C(C)(C)C)c1 1748263 LOWSOORUNNJYGO-UHFFFAOYSA-N 459.409 6.196 0 40 JKAB CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1C[C@@H](c1ccccc1)S[C@@H]2c1ccccc1 1755747 YCAXOZNSFVNYDO-XUZZJYLKSA-N 479.667 7.029 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)C(Nc3cccc(Cl)c3)=C(Sc3ccc(C)cc3)C2=O)cc1 1913100 HATFSSYGFIHKQU-UHFFFAOYSA-N 492.984 5.814 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 2076427 YNJGVZFGXOOQSF-QHCPKHFHSA-N 456.489 5.732 0 40 JKAB COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccc(C)cc23)cc1 2078765 VGUGNOJFVBGYOF-UHFFFAOYSA-N 487.555 6.926 0 40 JKAB CCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cc2ccccc2oc1=O 2103468 HVDJSRISUGINNC-UHFFFAOYSA-N 463.511 5.349 0 40 JKAB CC(=O)N1N=C(c2ccc3ccccc3c2)O[C@H]1c1ccccc1OS(=O)(=O)c1ccc(C)cc1 2123227 AWVBTMIOGYHBHI-MHZLTWQESA-N 486.549 5.155 0 40 JKAB O=C(NCCc1ccc(F)cc1)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1 2136705 LZZNQCLDWOXQPA-UHFFFAOYSA-N 453.473 5.223 0 40 JKAB biogenic O=C(Cc1c(Sc2ccccc2)c2ccccc2n1Cc1ccccc1)Nc1ccccc1Cl 2190731 ZKVRLNXPMGUEGN-UHFFFAOYSA-N 483.036 7.675 0 40 JKAB CSc1nc(SCC(=O)Nc2cccc3ccccc23)c2c3c(sc2n1)CCCC3 2212011 DAILACJSMLUTLE-UHFFFAOYSA-N 451.642 6.176 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)cc1 2229803 JUGREYFWLOSLTE-XMMPIXPASA-N 473.956 5.860 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(CC)cc2)cc1 2231507 UVQGBGLUUGDLTH-UHFFFAOYSA-N 488.613 5.538 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Br)ccc3o2)cc1C 2231648 VZZPLULLYOTVDV-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)n(Cc2ccccc2)c2nc3ccccc3nc12 2277779 UCAWJVYEQPZTOZ-UHFFFAOYSA-N 484.943 5.715 0 40 JKAB COc1ccccc1-n1cnc2cc(Nc3nnc(-c4ccc(C)cc4)c4ccccc34)ccc21 2291267 KYNVCCOJMVUBPY-UHFFFAOYSA-N 457.537 6.696 0 40 JKAB CCOC(=O)c1c(COc2ccccc2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 2328991 WQYRKQUMIFOFTO-UHFFFAOYSA-N 480.358 6.157 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2Cl)o1 2368933 UTWXROQUFYIASH-FQEVSTJZSA-N 485.009 6.305 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1OC 2414625 OJNPEYRMCUZFCB-HXUWFJFHSA-N 482.945 5.368 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SC/C=C/c2ccccc2)o1 2438415 KIAJHUVAPCDERJ-FQTAANOTSA-N 476.602 6.165 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)c1 2447195 ZPPKJLVLIHHNDQ-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1 2450636 OCKCTTMMZKTWBV-UHFFFAOYSA-N 478.961 5.105 0 40 JKAB CN(C(=O)COc1ncnc2c(Cl)cc(Cl)cc12)C(c1ccccc1)c1ccccc1 2634884 DWPWMIOOOXDHNG-UHFFFAOYSA-N 452.341 5.563 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(N)=O)C1 2753046 VVSGGIALZQMNTG-AWEZNQCLSA-N 461.612 5.891 0 40 JKAB Cc1ccccc1OCC(=O)Nc1cc(Sc2ccccc2)cc(Sc2ccccc2)c1 2756620 QYLFSFQSGDDMND-UHFFFAOYSA-N 457.620 7.315 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 2825044 CKVVVZAIQLEDAR-NDENLUEZSA-N 454.309 5.926 0 40 JKAB Fc1cccc(Cl)c1CSc1nnc(CSCc2ccc(Cl)cc2)n1-c1ccccc1 3134812 KFCPUMFBOIBBFL-UHFFFAOYSA-N 490.456 7.439 0 40 JKAB COc1ccccc1N1C(C)=CC(=C(c2nc3ccccc3s2)c2nc3ccccc3s2)C=C1C 3167625 YMQKYPRYRVGKFG-UHFFFAOYSA-N 493.657 8.044 0 40 JKAB CCCCOc1ccc(-n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 3222235 IUKPRUDEGQLHAC-UHFFFAOYSA-N 479.584 6.204 0 40 JKAB O=C(O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1cccc2ccccc12 3260026 XHHOOHOWEFBIJW-QHCPKHFHSA-N 450.321 6.683 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)Nc3nc(-c4ccc(F)cc4)cs3)s2)c1 3338112 FITZUIIATMWBRK-UHFFFAOYSA-N 457.581 5.584 0 40 JKAB O=C(Nc1ccc2c(c1)-c1ccccc1C2)c1oc2ccccc2c1CSCc1ccccc1 3347192 GUUJBOVXEDEDMK-UHFFFAOYSA-N 461.586 7.690 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)Nc3cc(-c4ccccc4)nn3-c3ccccc3)s2)cc1 3415596 SGZOXSDOQQORRU-UHFFFAOYSA-N 498.637 6.174 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2c(Cl)cc(Cl)c3ccc(C)nc23)cc1 3560049 VSOYPNSSUZDPSY-UHFFFAOYSA-N 467.374 5.100 0 40 JKAB COc1ccc(C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1 3655366 GPKPWBICAKZPOT-UHFFFAOYSA-N 450.288 5.687 0 40 JKAB C[C@@H](Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 6023418 IBBPUCAIWJKPKA-OAHLLOKOSA-N 483.391 5.366 0 40 JKAB CCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 6129899 VARVSEQINPNKDM-NXUCFJMCSA-N 458.727 8.570 0 40 JKAB in-vitro Cc1ccc2nc(O)c(C3=NN(C(=O)CCC(=O)O)[C@H](c4ccccc4)C3)c(-c3ccccc3)c2c1 6408045 XQJPEWBUQJWABE-DEOSSOPVSA-N 479.536 5.458 0 40 JKAB Cc1cc(Br)cc2c(C(=O)O[C@@H](C)C(=O)c3ccccc3)cc(-c3ccccc3)nc12 8384136 PNUDLUCVGRNWMI-KRWDZBQOSA-N 474.354 6.401 0 40 JKAB Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5CCC(Cc6ccccc6)CC5)C4=O)cc3)sc2c1 8414533 LSCFVOLVYMMMHD-SANMLTNESA-N 495.648 5.858 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(O)c2)n2nc(-c3ccccc3Cl)nc2N1 8590182 PMESVKANXDBBQP-QFIPXVFZSA-N 457.921 5.232 0 40 JKAB CC[C@@](C)(NC(=O)c1ccccn1)C(=O)N[C@@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C 8751033 YQCVBBBVRGSOFD-UUCKEBDOSA-N 462.421 5.531 0 40 JKAB Cc1cccc(N2C(=O)N(Cc3ccc(Br)cc3F)c3ccccc3S2(=O)=O)c1C 8757065 SQWDQIGTOGPLRR-UHFFFAOYSA-N 489.366 5.541 0 40 JKAB COc1ccc(CN2C[C@@H](c3nc4ccccc4n3Cc3c(Cl)cccc3Cl)CC2=O)cc1 8786782 GWNLMTDZTQYXRW-SFHVURJKSA-N 480.395 5.916 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810599 FKSURXAZNURFJV-UHFFFAOYSA-N 495.403 6.310 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)c3)nn12 8832407 ZXRHYLGKAZBAAB-UHFFFAOYSA-N 455.971 5.173 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc(Cl)c(Cl)c1 8835240 BRAAEAWGSSMVHM-UHFFFAOYSA-N 477.760 5.977 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](C)n1cnc2scc(-c3ccc(Br)cc3)c2c1=O 8844019 AHVVZTFZWUFKGR-AWEZNQCLSA-N 498.402 5.486 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C)C3)o1 8861843 FJXUNJCKDNUYGN-AWEZNQCLSA-N 479.631 5.456 0 40 JKAB CCCCc1ccc2c(c1)OCCOCCOc1ccc(CCCC)cc1OCCOCCO2 8892806 GJGPUYDYVBUJBD-UHFFFAOYSA-N 472.622 5.634 0 40 JKAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1 8902867 PSSBHQFNLVQEEG-UHFFFAOYSA-N 480.571 5.056 0 40 JKAB CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccc(Br)cc1 8986560 MFKMBRVLASGCBY-BYPCIHSKSA-N 479.418 6.443 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc(N(C)C)cc5)nc4c32)cc1 9016151 JGXZCNIEMHEDHE-SANMLTNESA-N 499.574 6.305 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 9063260 GWBTULZWRCYQJM-UHFFFAOYSA-N 467.396 6.075 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9119179 VRGMJOFHCWWUPX-UHFFFAOYSA-N 484.637 5.771 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2c(-c3cc(=O)oc4cc5c(cc34)CCC5)oc3ccccc23)cc1 9134550 GZJUBBFHGRMCBH-UHFFFAOYSA-N 477.560 7.245 0 40 JKAB biogenic COc1ccccc1OCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OC 9170089 QVCUAFYKXZLWGS-UHFFFAOYSA-N 478.570 5.005 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)s1 9192521 QHWUVIJDBQFRLA-IBGZPJMESA-N 451.935 5.480 0 40 JKAB Cc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)c1C 9238129 HVNFBUJDVSBNHO-VXKWHMMOSA-N 476.005 5.613 0 40 JKAB COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccccc3Oc3ccccc3)nc12 9274128 PCJAJZOAOKZCFI-UHFFFAOYSA-N 481.577 6.648 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1c[nH]c(C(=O)N2CCCC2)c1 9378242 DXIKLVZCTLPYIV-UHFFFAOYSA-N 456.571 5.283 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)cc1OC 9408904 RYMCIWZCEDYSAZ-WINIVTDRSA-N 491.588 5.084 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\Nc3ccccc3C(=O)N3CCCCC3)c3ccccc3C2=O)c(C)c1 9493364 OKXJXTZAWRMMAE-PLRJNAJWSA-N 479.580 5.570 0 40 JKAB CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccccc1Br 9518335 IKLOSABRPKKLNZ-UHFFFAOYSA-N 479.330 6.099 0 40 JKAB Cc1nc(-c2ccc(CCNC(=O)NNC(=O)c3ccc(-c4ccc(F)cc4)s3)cc2)cs1 9532414 BIUFZLIEKVGYEB-UHFFFAOYSA-N 480.590 5.173 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)s2)cc1C 9600164 HHELWHPZTNDQPE-UHFFFAOYSA-N 482.509 5.037 0 40 JKAB COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3ccc(C(C)=O)cc3)nc12 9708980 ZGCBFPLHCILAJW-UHFFFAOYSA-N 451.935 5.403 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)c(C)c1 9752568 SSGHXSBXNVBMIC-UHFFFAOYSA-N 461.587 5.914 0 40 JKAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCC(c4nc5ccccc5o4)CC3)ccc21 9782606 NADVNSMOYAPYHY-VWLOTQADSA-N 452.510 5.302 0 40 JKAB COc1ccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccccc23)cc1Cl 9829927 ROCJUZYRCARZHC-UHFFFAOYSA-N 493.976 5.133 0 40 JKAB C[C@H]1S[C@@H](c2cccc(NC(=O)c3ccccc3Cl)c2)N(Cc2cccc(Cl)c2)C1=O 9883672 CWLLLNJRUXCIMA-MYYSRTQBSA-N 471.409 6.408 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)CC1 9892185 DIVJIZQNLHNHIZ-NTUHNPAUSA-N 494.422 5.916 0 40 JKAB COc1ccc(C(=O)c2sc3nc(-c4ccc(OC)cc4)cc(-c4ccco4)c3c2N)cc1 9910432 VDGBGWVRCFQZOO-UHFFFAOYSA-N 456.523 6.054 0 40 JKAB FC(F)(F)c1cc(-c2cccc(Br)c2)nc2c1c(-c1ccccc1)nn2-c1ccccc1 9933410 YBODXBOJXPWTKJ-UHFFFAOYSA-N 494.314 7.536 0 40 JKAB CC(C)[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc2c(c1)OCCCO2 9952073 JMPLUNVOTWCWAN-OAQYLSRUSA-N 473.982 5.157 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)c1ccc(C(C)(C)C)cc1 10111990 QPQPLKZITUUXGV-DWXRJYCRSA-N 462.615 5.842 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)CC(c2ccccc2)c2ccccc2)cc1C 10246420 QYMOZABAXFRMSY-UHFFFAOYSA-N 488.587 7.463 0 40 JKAB C[C@H](OC(=O)c1cc2sc(Nc3ccccc3)nc2s1)C(=O)Nc1cccnc1Cl 10712396 RTEJKHLRQUYOLJ-NSHDSACASA-N 458.952 5.334 0 40 JKAB C[C@@H](c1nnc(SCc2nc(-c3cccc(Cl)c3)no2)n1-c1ccc(F)cc1)N1CCCCC1 11416211 WSQXLJLHTZINLC-INIZCTEOSA-N 499.015 5.949 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)cc1 11916912 COIZHENFWJZMCK-UHFFFAOYSA-N 479.533 5.257 0 40 JKAB O=C(CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2)c1ccc(Cl)cc1 12140619 OEVFMDBNCPZFSB-UHFFFAOYSA-N 498.935 5.408 0 40 JKAB Cc1ccccc1CCN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccnc1 12477270 XHLRIWWNSPCEMU-MHZLTWQESA-N 475.658 5.256 0 40 JKAB CCOc1ccc2c(c1)C(c1ccc(OCC)c(OCC)c1)=NNC(c1ccc(Cl)cc1)=N2 12485867 UBLOQUSHOMAGQI-UHFFFAOYSA-N 463.965 5.970 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c3c(C)nn(-c4cccc(C)c4)c3n2)cc1 12563988 QOQKVPUXJKRAAW-OYRHEFFESA-N 452.602 6.131 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1ccccc1F 12638150 FIFUNZIRENTQFI-SANMLTNESA-N 492.522 5.183 0 40 JKAB COC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)c1sc2cc(F)ccc2c1Cl 12791429 LZBXDDPBDSIEEP-UHFFFAOYSA-N 459.829 5.343 0 40 JKAB COc1ccc(-c2nnc([C@H](C)OC(=O)c3cc(-c4cccs4)nc4ccccc34)o2)cc1 12805183 VBQUUJHLSSINIX-HNNXBMFYSA-N 457.511 5.940 0 40 JKAB CCc1ccc(-c2nc(C)c(C(=O)N(C)CC(=O)Nc3ccccc3Br)s2)cc1 12995595 XVPXFLXDADYKQZ-UHFFFAOYSA-N 472.408 5.154 0 40 JKAB CCOc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)Nc1ccccc1 13057365 CHTQPQIYQHIJIU-XMHGGMMESA-N 488.565 5.728 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 13065024 WUEJJMHSDSEREO-HSZRJFAPSA-N 464.658 5.563 0 40 JKAB CC(C)[C@H](NC(=O)c1cccnc1Sc1ccccc1Cl)c1ccc2c(c1)OCCCO2 13112544 DFYBNHDUPKXUDE-QHCPKHFHSA-N 469.006 6.175 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495635 TVONTGAGBYBBMT-JOCHJYFZSA-N 462.598 5.023 0 40 JKAB CCOCCCN(C(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(CC)cc1 13497187 BRZOFNAWUXXNQP-DEOSSOPVSA-N 456.652 5.370 0 40 JKAB CC[C@H](C)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13497792 UTMWPQORALAGSW-DCFHFQCYSA-N 475.658 6.032 0 40 JKAB Cc1ccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)c(C)c1 13511712 HRTWBEKHTOIAIA-UKTHLTGXSA-N 478.333 5.778 0 40 JKAB O=C(CCCNC(=O)OCc1ccccc1)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 13514035 GDCDEBKLFGKNAI-UHFFFAOYSA-N 491.927 5.725 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4ccccc4F)cc3c2)S(C)(=O)=O)cc1 13584176 ZKWHDXKMDZZTDO-UHFFFAOYSA-N 468.575 5.567 0 40 JKAB O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1 13936155 UMFFOEZVYHKNTE-UHFFFAOYSA-N 470.378 5.742 0 40 JKAB CCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 13937403 VQYWTPBDIONLOR-UHFFFAOYSA-N 496.441 6.002 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3nc(CN4CCOCC4)cs3)c3ccccc3n2)c(C)c1 14066821 REYQAMPKGYFGLP-UHFFFAOYSA-N 458.587 5.060 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3SC[C@H]3CCCO3)cc2)cc1 14196746 BEVGGEOAWCAALI-HSZRJFAPSA-N 476.598 5.861 0 40 JKAB Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)ccc3o2)c1 14269841 BIFMZQXDUWQVNC-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc2ccccc2c1 14270444 HDMCKMALVYDESW-UHFFFAOYSA-N 458.930 5.823 0 40 JKAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1 14279202 MICKSFASCJFMTM-UHFFFAOYSA-N 486.399 5.810 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)cc1 14399887 OVGAHJROLIXPRR-LJQANCHMSA-N 496.629 5.508 0 40 JKAB Cc1ccc(O)c(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2-c2ccccc2)c1 15018878 UEHJDAWVUBZXBD-UHFFFAOYSA-N 456.527 5.425 0 40 JKAB Cc1ccc(-c2c3c4n(c(COc5ccccc5)nn4c2C(=O)Nc2ccccc2)CCCC3)cc1 15910746 BXFAOEGRGKRLQH-UHFFFAOYSA-N 476.580 6.279 0 40 JKAB Cc1ccc(S(=O)(=O)C(=O)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)cc1 16309079 GWCFNGKJJIKVBE-UHFFFAOYSA-N 482.386 5.505 0 40 JKAB O=C(NCc1ccccc1NC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1 16449599 YICBEUIYZVOXBZ-UHFFFAOYSA-N 496.411 6.690 0 40 JKAB COc1ccc(Cn2c(SCc3nc(-c4ccc(Cl)cc4)no3)nc3ccsc3c2=O)cc1 16843253 RJHNCHHGMLTCOY-UHFFFAOYSA-N 497.001 5.511 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc4c(cc2Br)OCO4)N3)C1 17085915 XQDHJLRVTCYWLP-XTZNXHDOSA-N 463.397 5.244 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1 17086026 UFZUFCVNSVTSRO-LRTDBIEQSA-N 475.441 7.320 0 40 JKAB CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1 17315615 WSWGTFXHGNAAMM-UHFFFAOYSA-N 466.607 5.067 0 40 JKAB COc1cccc(N2C(=O)CS[C@@H]2c2ccc([C@H]3SCC(=O)N3c3cccc(OC)c3)cc2)c1 19927419 CPYZNWCOGMYHAA-CLJLJLNGSA-N 492.622 5.261 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccc(C)c(C)c2)cc1 19934435 LJTHWDKZEXTFGW-AREMUKBSSA-N 462.615 5.001 0 40 JKAB Cc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1 19941137 OOABAWGZMYWWIZ-DEOSSOPVSA-N 473.650 5.008 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(F)ccc2F)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 20013434 BZLGJIGITUWCHQ-UHFFFAOYSA-N 472.557 5.028 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](CC(C)C)c3ccccc3)ccc2Cl)c1 20045514 QSNJACMYMZVJBC-DEOSSOPVSA-N 485.049 6.275 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2C)cc1 20453316 JOFNABHFPBCASO-MUUNZHRXSA-N 484.621 5.932 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)cc3n2)cc1 20611225 OVQKUGIQQDFPGS-FYWRMAATSA-N 466.516 6.342 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4cccc(Br)c4)ccc32)cc1 20766046 UPEMKOGOALXUNN-UHFFFAOYSA-N 485.403 5.151 0 40 JKAB Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccc(OCc3ccccc3)cc2[nH]1 22063876 CZUOFBHOTCVYSF-UHFFFAOYSA-N 459.493 6.079 0 40 JKAB in-vitro CCCCn1nnnc1NCc1cc(Cl)c(OCc2ccccc2Cl)c(OCC)c1 22109650 NSXIDSWJWQRHGA-UHFFFAOYSA-N 450.370 5.370 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 22373979 NQBZWVYPCICWLN-GOSISDBHSA-N 474.985 5.169 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2)cc1 22532369 CXANPHNYUGNDKM-SANMLTNESA-N 497.060 5.733 0 40 JKAB CCc1ccc(N(CC(=O)N[C@H](CC)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 22534950 YOUHISZBHCTEDU-RUZDIDTESA-N 450.604 5.020 0 40 JKAB O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24600873 VOUPVTHDWGREII-UHFFFAOYSA-N 453.823 5.115 0 40 JKAB C[C@H](Nc1cccc(C(=O)NC2CC2)c1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 24751999 DWLZZYYYSHHXRH-KRWDZBQOSA-N 470.598 5.218 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1C(=O)N1CCC(C)CC1 26118250 QLUKRMGTXFOUNS-UHFFFAOYSA-N 454.617 5.235 0 40 JKAB CSc1ccc(Cl)c(C(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c1 28226288 PFVJLLHGJKPSBK-UHFFFAOYSA-N 471.207 5.975 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CCSc3ccc(Cl)cc3)c2)cc1 30866034 ZKPQYQMUNYQDCE-UHFFFAOYSA-N 467.034 7.011 0 40 JKAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccc(C(C)=O)cc3)nn1-c1ccccc1F)C2 32094060 LJSRFZRJLYQZET-UHFFFAOYSA-N 471.488 5.055 0 40 JKAB CCCCOc1ccc(-c2cc3c(N4CCC(C(=O)NCc5ccc(C)cc5)CC4)nccn3n2)cc1 33048797 PVPQKYTXPLPDKC-UHFFFAOYSA-N 497.643 5.416 0 40 JKAB Cc1ccc(C)c(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NCCC(C)C)cc2)c1 33058678 ZVLBNJINZSNPEA-UHFFFAOYSA-N 499.680 6.130 0 40 JKAB CCCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2c(-c3ccccc3)cn(C)c2c1=O 33114463 WNOMAHKFNXSADF-UHFFFAOYSA-N 474.630 5.468 0 40 JKAB Cc1cccc(C)c1NC(=O)CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1 33502867 OEHSEKCNYPYMEB-PXLXIMEGSA-N 459.546 5.558 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccccc3OCc3ccc(F)cc3)C2=O)o1 33630652 AFGRZASESLTYTA-CIAFOILYSA-N 467.474 5.021 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 33735239 ZUMOQDSNGBSTTH-UHFFFAOYSA-N 478.957 5.557 0 40 JKAB CSC(=S)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 34652893 LLUMICUMITWMTK-OHPSOFBHSA-N 476.836 9.061 0 40 JKAB COc1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@]21CCOC(C)(C)C1 36003766 BFOWNVTTZQAJNX-CVDCTZTESA-N 457.368 5.287 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 38753525 PXUMQKLBFVHKNN-QHCPKHFHSA-N 472.994 5.554 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)cnc2c1-c1cccc(Cl)c1 38829817 GEESMADXSCIBDZ-UHFFFAOYSA-N 474.870 5.776 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1 57314154 GBJZQTNPMUVLFT-UHFFFAOYSA-N 473.436 6.666 0 40 JKAB CC1=CC(C)(C)N(C(=O)C(C)(C)C)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21 59428190 PHLNIJXSBDEHSA-UHFFFAOYSA-N 499.698 8.644 0 40 JKAB Cc1cc(NC(=O)c2nc(N3CCCC3)ncc2Cl)n(-c2cc(C(F)(F)F)ccc2Cl)n1 62577276 UFXBACLHVQYKES-UHFFFAOYSA-N 485.297 5.149 0 40 JKAB CCOc1ccccc1CNC(=O)C1CCN(c2ncccc2-c2nc(-c3ccc(C)cc3)no2)CC1 65130829 CDFYYECLQNPKII-UHFFFAOYSA-N 497.599 5.039 0 40 JKAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3ccccc3F)c(=O)c12 67260341 CAUVHWHPLAYXLI-UHFFFAOYSA-N 452.898 5.324 0 40 JKAB O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2c(F)cccc2c1-c1ccc(F)cc1 67335410 IVFFCJPNVPTZAQ-UHFFFAOYSA-N 450.293 6.320 0 40 JKAB COc1c(O)cc2oc(-c3cc(CC=C(C)C)c(O)c(CC=C(C)C)c3)c(OC)c(=O)c2c1O 84713610 OAZONEZZBRWOEP-UHFFFAOYSA-N 466.530 5.611 0 40 JKAB biogenic CC(C)n1c(CN2CCCCC2)nc2cc(NC(=O)c3cccc(Br)c3)ccc21 86048479 RYLZPWIMWQJBGB-UHFFFAOYSA-N 455.400 5.618 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C1=O 96577071 ZIVMHENTBIDDJM-RGVLZGJSSA-N 466.386 6.417 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccc(C)cc4N(C(C)=O)[C@H](c4cccs4)C3=C(O)C2)cc1 100427073 UTAHNFIAQWQCCI-UZTOHYMASA-N 458.583 6.635 0 40 JKAB Cc1sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)c(C(=O)NCc2ccco2)c1-c1ccccc1 102350938 RFJLOACBINKFCY-HXHBTQRASA-N 490.581 5.098 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(N3C(=O)[C@@H]4[C@H]5C[C@@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)c2)cc1 102646655 XCMQQPSOVYKGML-UYQMQTDJSA-N 450.538 5.177 0 40 JKAB COc1cc(C(=O)NCC23C[C@H]4C[C@H](C2)CC(c2ccc(C)c(C)c2)(C4)C3)cc(OC)c1OC 103134379 ZPVQMYRFHAQJAJ-SCIXCNGFSA-N 463.618 5.597 0 40 JKAB Fc1cccc(COc2c(Br)cc(C(=S)N3CCCC3)cc2Br)c1 107945986 UEIPBCNLQJTCNB-UHFFFAOYSA-N 473.205 5.701 0 40 JKAB Brc1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1 140400123 WOOAKXXQTAVKGL-UHFFFAOYSA-N 474.401 8.880 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc(Br)c1O 214427047 KAVZJYDCNDAJEV-GIDUJCDVSA-N 489.174 5.707 0 40 JKAB C[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc2c(c1)CCCC2 222906595 JHSAWIICAJDDTA-AFJIDDCJSA-N 470.638 5.831 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 222941337 PPLIYSLYZGLHLS-AWEZNQCLSA-N 471.812 5.358 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 222942765 NEQRVCJSHCNMBS-CQSZACIVSA-N 455.813 5.521 0 40 JKAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 223217898 AZLNPUAGDVJIIA-YADHBBJMSA-N 474.461 5.103 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(CC)cc1 223318675 HZDODWFDRMOPKV-QGZVFWFLSA-N 465.421 5.268 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccccc1 223398256 SFUPJBAAHVICIR-IZLXSDGUSA-N 460.606 6.198 0 40 JKAB O=C(NCc1cccnc1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223423190 HGLIPIFWAPDSMG-NDEPHWFRSA-N 483.999 5.364 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 223431679 OOGMUIDDQKWBHQ-JWQCQUIFSA-N 458.562 5.193 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 223471112 JACHRYGLGAXCSI-YWEHKCAJSA-N 456.630 5.401 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccccn1 223554389 HCODYDDCVHLEES-DHIUTWEWSA-N 481.408 6.216 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 223595268 IXDLIBXZSIMLFC-IBVKSMDESA-N 497.466 6.091 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 223639021 KZSNEHKJPSGAAJ-JIPXPUAJSA-N 493.047 5.446 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 223903250 XQDUGLBFQRATDS-INIZCTEOSA-N 465.446 5.562 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 223941943 UCFJTYCRDKHBQM-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224042157 QZZMTYKVPYGHHO-GOSISDBHSA-N 459.030 5.348 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 224119487 ZXQXMLXTQVIJFS-SFHVURJKSA-N 491.495 5.323 0 40 JKAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(Cl)ccc1Oc1cccc(OC)c1 224157394 CITIYRZEFCBPBP-VWLOTQADSA-N 465.977 6.816 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224387923 FGKQQQUFQPUORW-QGZVFWFLSA-N 467.462 5.583 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(CSc3ccc(Cl)cc3)c2)cc1 224391624 JCOXHRRXBFUYBY-UHFFFAOYSA-N 484.017 6.850 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)ccc1Cl 224410069 BGIPPWFUDSDPBL-DNQXCXABSA-N 462.981 6.150 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 224436423 ORSZTOWWNCUMDR-DEOSSOPVSA-N 491.459 5.855 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccccc1C(C)C 224572150 UMXJGGUEZMSWET-JLHYYAGUSA-N 498.667 6.259 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2OC)cc1 224577147 BHNKEHCRLUJYBI-JWQCQUIFSA-N 456.571 5.067 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1CSc1ccc(Cl)cc1 224674972 IHPBSTJRMGCNJG-UHFFFAOYSA-N 465.924 7.302 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 224791347 OFIPENIETANPMT-GOSISDBHSA-N 493.500 6.342 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc(C)c1C)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224792781 JZBANLXDDMPYMT-MHZLTWQESA-N 472.629 5.155 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 224810236 JYSSMAVUQAUBLU-IBGZPJMESA-N 491.459 5.855 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 224837095 VUWLPHDWLLKVKT-QGZVFWFLSA-N 495.845 5.042 0 40 JKAB CS(=O)(=O)N(CCCC(=O)NCC1CCCCC1)c1ccccc1Sc1ccccc1 224877048 JQBQXQVUQPTRKU-UHFFFAOYSA-N 460.665 5.081 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cn1 224879840 PMBZMJLVECMUMJ-FGZHOGPDSA-N 482.396 5.457 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1C 224929549 YECBXYTWSHOMDF-IBGZPJMESA-N 491.459 5.855 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 224950451 SZASMMHOKNMPNM-MHZLTWQESA-N 492.660 5.614 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 224960304 DIJNQHUUPFRODH-UHFFFAOYSA-N 453.723 6.677 0 40 JKAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c1C 225127928 RQIKPZMCLIRMIP-BJKOFHAPSA-N 496.080 5.945 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1C 225153708 MSQRPLXQVSOHNC-KAYWLYCHSA-N 496.640 5.160 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 225208214 LBLZTXUBXFEVDF-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCS/C2=C/c2csc(Nc3ccc(F)cc3)n2)cc1 225253118 ZRLRLZRILNGXSE-KGENOOAVSA-N 453.608 6.511 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 225309120 CERZJCSDRHXPNI-NRFANRHFSA-N 467.462 5.560 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 225334444 DMTYQKOZBWVYQM-HXUWFJFHSA-N 453.435 5.419 0 40 JKAB O=C1CCCN1c1ccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)cc1 225346214 YMRGBVYBBXKNLP-UHFFFAOYSA-N 454.448 5.340 0 40 JKAB Cc1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)ccc1OCc1ccccc1 225583060 KTLGIXDXXBTUJT-UHFFFAOYSA-N 470.396 6.568 0 40 JKAB Cc1cccc([C@H](NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c2ccccc2)c1 225587611 CVSBJVHETZTQAX-AREMUKBSSA-N 450.985 5.905 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccccc1 225643827 WQKGGHBPYXDKSY-XMMPIXPASA-N 467.034 5.208 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 225715211 ABHQOCJYNIESTD-OPAMFIHVSA-N 499.866 6.056 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225758088 KHCPAZATGPLUQO-MUUNZHRXSA-N 456.630 5.258 0 40 JKAB CC(C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)c2ccccc12 225767550 RUBDQMOLYPOVJG-UHFFFAOYSA-N 456.413 7.774 0 40 JKAB CC(C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3)Cc3ccccc3C2)c2ccccc12 225934347 IKLYBRBWPJWPCB-UHFFFAOYSA-N 455.985 6.956 0 40 JKAB C[C@H]1C[C@H](C)CN(CCC(=O)O[C@@H]2CC[C@@H]3[C@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)C1 253502259 UZYZRISMGTUDCJ-XOBDKAEASA-N 457.699 5.878 0 40 JKAB O=C(c1cccc(-c2cncnc2)n1)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257233052 GNNLRPUNSKMBEA-HSZRJFAPSA-N 459.937 5.138 0 40 JKAB CC(C)n1cnc2cc(C(=O)N3CCC[C@@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)ccc21 257244810 IMXFCZVFMCBKFV-OAQYLSRUSA-N 492.545 6.718 0 40 JKAB C[C@@]12C[C@H]3[C@H](Cc4ccccc4)N[C@@H]1CCC[C@@H]2N3C(=O)c1ccnc(Cc2ccccc2)c1 257260588 LDMVGUDSZIZTLI-NEOPOEGOSA-N 451.614 5.029 0 40 JKAB Cc1cc(C)cc(OCCNc2ncc(C(=O)O)c(COc3cc(C)c(Cl)c(C)c3)n2)c1 257280129 OJOCBKGACDGWQT-UHFFFAOYSA-N 455.942 5.132 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408581524 XPNFHBGRLXEKQN-DEOSSOPVSA-N 471.409 6.062 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408587007 AUPZCGJXJBIPHI-QGZVFWFLSA-N 496.938 5.551 0 40 JKAB COC(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)ccc1Cl 408598830 BMGCWBNBOWVEFB-UHFFFAOYSA-N 490.972 5.376 0 40 JKAB COc1cc(CNc2cccc(C(=O)O)c2)cc(Cl)c1OCc1ccc(Br)cc1 408609324 MZBWZLLTRFMHCV-UHFFFAOYSA-N 476.754 6.000 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Cc1ccc(Cl)c(Cl)c1 408621440 NBWGCOCSPSWWNP-UHFFFAOYSA-N 489.730 5.066 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C/c2cc(Cl)ccc2OC(C)C)C(=O)O)o1 408634719 WVHIKNGHHRUZHC-GIJQJNRQSA-N 481.357 6.057 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408648083 CECWSNXZHMYPPA-LMHXZZLNSA-N 499.191 5.547 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)c(C)c2)cc1C 408674913 MIGVDIDXESVDKZ-UHFFFAOYSA-N 493.412 5.737 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccccc2)cc1 408696759 FAWXFAQFWACXNV-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(F)cc2)n1 408697281 ILGQSMVBFQDEOT-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=S)Oc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 408735723 VRIOSUYZKSGGIF-FQEVSTJZSA-N 473.601 7.079 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(C)C 408809261 REXLRGSWMSLUSB-CJYRRHLOSA-N 493.693 7.174 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)S1 408815701 UAZUNWICHFBFIV-UHFFFAOYSA-N 468.602 6.078 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 408831856 VQVZKYWTDVMRFT-DEOSSOPVSA-N 471.409 5.698 0 40 JKAB CCCc1sc(NC(=O)c2ccc(-c3ccccc3)cc2)nc1-c1ccc(Cl)c(Cl)c1 408836211 ZTUVKXPNYNPDKZ-UHFFFAOYSA-N 467.421 7.989 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)cc1Cl 408908222 VXHAREAWNSXCIY-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(N3Cc4ccccc4C3)cc2)cc1 408972960 XHMPGRYGJBPPCG-UHFFFAOYSA-N 465.553 5.385 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)ccc1OCc1cccc2ccccc12 409016897 UDYGYYOJCINWMI-LFVJCYFKSA-N 450.494 5.525 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(C(C)C)cc2)cc1 409029145 XYGKDFQHSZXDQM-UHFFFAOYSA-N 474.985 5.745 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O 409067207 OHGHGVQOSKBOOU-SGEFVQMOSA-N 466.342 5.170 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O 409072419 CCOJLOKVTISQDO-IKMPRTQCSA-N 481.957 5.670 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1CC(C)C 409089697 OYIVIJYJFOTXHE-UHFFFAOYSA-N 487.467 5.965 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 409118969 RKQSWZGMKUUTCK-XMMPIXPASA-N 481.415 5.518 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(CC(=O)N(CC)CC)c12 409123229 AWBRXQVCLBOBMS-JCMHNJIXSA-N 461.587 5.313 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CCS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)cc1 409221782 AWSVUQVFFGLKRN-QFIPXVFZSA-N 493.444 5.137 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(Cl)cc2Cl)cc1)c1ccccc1 409237537 XGXMIJVJKFFTJJ-KRWDZBQOSA-N 491.440 5.282 0 40 JKAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1c(C)cccc1C 409355124 JCKDBZONSXSUGX-UHFFFAOYSA-N 492.432 5.134 0 40 JKAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 409355543 CTASSCIHOGWEPE-UHFFFAOYSA-N 465.604 5.040 0 40 JKAB O=C1S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C(=O)N1Cc1ccccc1Cl 409380856 PPIXURJFYCJPPK-BNCCVWRVSA-N 466.729 5.990 0 40 JKAB COc1ccc(-c2ccc(C(=O)O)c(CCc3ccc(C)cc3)n2)c(OCc2ccccc2)c1 585266004 YGDAMCRVIRYMHO-UHFFFAOYSA-N 453.538 6.128 0 40 JKAB C[C@@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2 604419662 SDJPUZPLUXBFJG-ZUIHHHPWSA-N 479.665 5.335 0 40 JKAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)CCC3CCCC3)C[C@H]2Oc2ccccc2C1=O 643581966 GOMMZZOSOAMKAB-KAYWLYCHSA-N 484.681 5.448 0 40 JKAB CC(=O)N1CCCCCCCCN(C2CCN(C(=O)Cc3ccccc3C)CC2)Cc2ccccc21 643589370 WNLQKGONQJKXJR-UHFFFAOYSA-N 489.704 5.738 0 40 JKAB Cc1nc(Nc2ncc(Cc3ccccc3)s2)cc([C@@H]2CCCN(C(=O)c3ccccc3)C2)n1 2037836248 WNSMSLMRWYJAOW-JOCHJYFZSA-N 469.614 5.596 0 40 JKAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)Nc3c(C)cccc3C)CC2=O)cc1 645910 RQUOKTXSBQJGAP-NRFANRHFSA-N 455.558 5.110 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCC(=O)NC(C)(C)C 679394 FUHAEEQIROHXMY-UHFFFAOYSA-N 473.770 5.156 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3n2)cc1OC 845002 PYMNFPSTOCNWGU-UHFFFAOYSA-N 488.491 5.407 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 865323 QQBJUOIXJWWFGY-RDJZCZTQSA-N 454.374 5.815 0 40 JKAB O=C(c1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1)N1CCCC1 867584 MVUQYJLGZBJUNV-UHFFFAOYSA-N 473.374 6.039 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1cc(Cl)cc(Cl)c1 890781 CJGKXWPLKMDZDB-UHFFFAOYSA-N 476.282 6.339 0 40 JKAB O=C(Nc1ccccc1)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 990893 WICBQKUXBWCUJE-XQOSCOKLSA-N 470.528 5.336 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1 1060078 HMMNZIMDDYFFRF-UHFFFAOYSA-N 496.057 6.560 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 1333802 AAXZPYXPWYKKNK-DEOSSOPVSA-N 454.542 5.402 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccncc2)N(C(=O)Cc2cccs2)c2ccccc2C)cc1 1354133 WTRONHFKZWSGDB-MHZLTWQESA-N 485.609 5.094 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccccc2C)cc1 1365131 WDQOOMQENINOOH-VWLOTQADSA-N 491.657 5.914 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375042 JFTJWRFTBNSWBK-HSZRJFAPSA-N 462.598 5.023 0 40 JKAB Cc1ccc(NC(=O)COc2cc(C)c3c(c2)O[C@@]2(C[C@@H]3c3ccccc3)CC(C)(C)NC(=O)N2)cc1 1421140 NSKFHYMJWKTHIO-HLADLETHSA-N 499.611 5.413 0 40 JKAB CCc1cc(I)ccc1NC(=O)c1cc(Br)ccc1Cl 1840314 QCNIOMYGGFIZIY-UHFFFAOYSA-N 464.528 5.522 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc(C)c(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 1953998 ZGPBNMOZXCYKFQ-UHFFFAOYSA-N 494.378 5.640 0 40 JKAB Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccc(C(C)(C)C)cc2)Nc2ccccc2-3)cc1 2094768 XUMBGKRCAVDKTL-RUZDIDTESA-N 468.626 6.940 0 40 JKAB COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc(OC)cc3)n2)cc1 2127963 MXYDKANYHCXEAL-UHFFFAOYSA-N 451.526 5.373 0 40 JKAB biogenic C[C@@H]1C[C@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)c2ccccc2N1C(=O)c1ccc(F)cc1 2254910 IGRQUOCCXFOJLT-NGOKVRLYSA-N 482.530 6.792 0 40 JKAB Cc1oc2cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc(Cl)cc1 2266338 UFUUTPLMWAKRBF-ZDUSSCGKSA-N 457.910 5.240 0 40 JKAB Cc1ccc(OCc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)c(C(C)C)c1 2291965 NXXJQWPGUMHTCW-UHFFFAOYSA-N 474.564 7.215 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3sc4c(c3c2=O)[C@H](C)CCC4)cc1 2365471 IVLAQIIEALFJMV-MRXNPFEDSA-N 495.069 6.824 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 2402637 IOZRGAVWWFSPJF-RPWUZVMVSA-N 487.991 5.658 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2ccc(Cl)cc2C)cc1 2426054 HGEUWLGFWYLPQR-UHFFFAOYSA-N 462.977 6.283 0 40 JKAB O=C(NCc1ccccc1)c1cccc(Oc2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)c1 2646307 WEOXLLHSZGATID-UHFFFAOYSA-N 498.652 5.888 0 40 JKAB COc1cc2c(cc1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)oc1ccccc12 2646747 NRXXEQIHNKORDH-UHFFFAOYSA-N 450.800 5.067 0 40 JKAB COc1ccccc1CNc1nc2c(-c3cccc(Br)c3)nnn2c2ccccc12 2713088 AKGWNZZFDLZPJR-UHFFFAOYSA-N 460.335 5.328 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)cn(Cc2c(Cl)cccc2Cl)c1=O 3041656 GYSULDZWPGNHKY-UHFFFAOYSA-N 475.681 6.128 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)nn4c2C(=S)NCCc2ccccc2)CCCC3)cc1 3227394 XGTPUGZBMAKVOS-UHFFFAOYSA-N 490.676 6.622 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)Nc1ccc(OC(F)F)cc1 3282397 HQUJAJQGRUXLOD-UHFFFAOYSA-N 461.848 5.316 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)c3oc4ccccc4c3CSC3CCCCC3)n2)c(C)c1 3312502 FLUKUVHFFJOCJZ-UHFFFAOYSA-N 490.694 8.300 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Cl)nc2scc(-c3ccccc3)c2c1=O 3313348 AUECUOORJVEUCW-UHFFFAOYSA-N 455.992 5.529 0 40 JKAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Oc2ccccc2)c1 3317578 VRMHAVYBVSXTJK-UHFFFAOYSA-N 481.581 5.259 0 40 JKAB COc1ccc(OC)c(C(=O)COC(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)cc2)c1 3321279 GETHKQAUYBLNJZ-UHFFFAOYSA-N 462.542 5.620 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(-n3nncc3-c3ccc(OC)c(OC)c3)cc2)cc1OCC 3582365 MXPFUMJHQOUKQQ-UHFFFAOYSA-N 488.544 5.001 0 40 JKAB CCCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1 5918604 USTDEJNOMIDZMZ-LJAQVGFWSA-N 494.639 7.150 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)o2)cc1 6075549 WLQGQLBYTIPVSU-UHFFFAOYSA-N 470.809 6.725 0 40 JKAB Cc1cc2cc(CN(Cc3ccccc3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1C 6320859 NMUHVTSVSQUMTI-OAQYLSRUSA-N 455.627 5.783 0 40 JKAB CCc1cccc2c(SCC(=O)Nc3cc(Cl)ccc3OC)nc(-c3ccc(F)cc3)nc12 6860501 DMLHVTKVIDVDJR-UHFFFAOYSA-N 481.980 6.391 0 40 JKAB CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(Br)cc2)cc1 8387462 BLDQLNJLOFEINN-QNGOZBTKSA-N 483.431 6.218 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2-c2ccccc2)cc1 8440445 ZDJRDYTZIXDGDO-QPLCGJKRSA-N 463.628 5.469 0 40 JKAB CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1 8452485 SYAGAWFVZCMOCU-UHFFFAOYSA-N 459.329 5.662 0 40 JKAB C[C@H](Oc1ccc(Br)cc1Br)C(=O)Nc1ccccc1Oc1ccccc1 8453344 PKDKWHXRYQJPBO-AWEZNQCLSA-N 491.179 6.410 0 40 JKAB Cc1ccc([C@@H]2CC(c3ccco3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 8739511 SNNKJTWQANINHS-VWLOTQADSA-N 464.956 7.207 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(Cl)c(C)c3)CC2=O)cc1 8752349 PXVNLKUKOJSQIM-FQEVSTJZSA-N 490.003 5.996 0 40 JKAB Cc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1 8829121 HONSBZZJUVDTFW-NDEPHWFRSA-N 469.585 5.835 0 40 JKAB O=C(NC(=S)Nc1nc2c(Cl)cccc2s1)c1sc2cc(Cl)ccc2c1Cl 8831090 GYPJKQGZEQUJAY-UHFFFAOYSA-N 472.831 6.598 0 40 JKAB CCCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1cccc(Oc2ccccc2)c1 8868312 YJMPNYFMUQSOEA-VWLOTQADSA-N 473.956 6.892 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccc(Cl)cc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1 9109530 KQSDZLQRQWFLIH-UHFFFAOYSA-N 496.010 7.325 0 40 JKAB Cc1cccc(-n2c(SCc3cccc(F)c3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)c1 9171720 GMOASXZXTNFPEG-NRFANRHFSA-N 480.630 6.284 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c2ccccc2S1 9206370 JTVYPTDWCSAUJY-QGZVFWFLSA-N 491.617 5.478 0 40 JKAB O=C(CSc1cccc2cccc(Cl)c12)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 9245031 LYDYQZDJZURQBF-UHFFFAOYSA-N 484.408 6.480 0 40 JKAB COc1ccc(-c2nnc(SCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)o2)cc1OC 9316964 XSOVFKOWYPVRGE-UHFFFAOYSA-N 478.555 5.011 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 9355440 IJHZMNZSUUJDND-XBBWARJSSA-N 462.980 7.795 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc(C)c1C 9367836 WHRGSAKFOQSVQH-UHFFFAOYSA-N 494.679 5.097 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(Br)cc2)N1CCc1ccccc1 9409140 XRGVGFPIFRAUDD-DEOSSOPVSA-N 474.358 5.333 0 40 JKAB CCc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)cc1 9409177 LSQPGXDYDGGYCW-HHHXNRCGSA-N 453.542 5.141 0 40 JKAB CC[C@@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)c1ccccc1 9430315 HZMGDBXWKWDBIZ-ARVREXMNSA-N 480.947 6.658 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2)c(C)c1 9445329 KFHCYKIBCBEVSA-QGZVFWFLSA-N 469.632 5.100 0 40 JKAB Cc1ccc2nc3c(cc(C(=O)Nc4ccc(C(C)C)cc4)n3Cc3ccccc3)c(=O)n2c1 9448736 CAWJXBWLLDBFRH-UHFFFAOYSA-N 450.542 5.382 0 40 JKAB O=C(CSc1ncnc2cc(-c3ccc(F)cc3)sc12)c1c[nH]c(C(=O)N2CCCC2)c1 9459881 BTBUOUGMIBTGCQ-UHFFFAOYSA-N 466.563 5.037 0 40 JKAB CC[C@@H](c1nnc(SCc2csc(-c3ccc(C)cc3)n2)n1Cc1ccccc1)N(C)C 9462623 UCKOQQGSLUUPFN-QFIPXVFZSA-N 463.676 6.063 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)Nc1cccnc1Cl 9507632 CDBCAMQTUOTRAY-UHFFFAOYSA-N 497.045 5.164 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)oc2ccccc12)c1ccc2c(c1)OCO2 9518361 KKVVHIXCOSTBJL-UHFFFAOYSA-N 484.386 5.565 0 40 JKAB COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(-c4ccccc4)cc3)s2)cc1 9578771 PVKCNYOQTDBFOF-UHFFFAOYSA-N 464.612 5.315 0 40 JKAB Cc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1NC(=O)c1ccco1 9633407 ZZOUADMPTIZXHK-UHFFFAOYSA-N 480.826 5.308 0 40 JKAB COc1ccc(-c2nc(-c3ccc(Cl)cc3)c(SCC(=O)NCc3ccco3)[nH]2)cc1 9674125 VVJBDTNQCSMHLN-UHFFFAOYSA-N 453.951 5.407 0 40 JKAB O=C(c1cccs1)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 9847082 IDIQPAKYZHCFJQ-UHFFFAOYSA-N 458.374 5.559 0 40 JKAB CCc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(Cl)ccc32)cc1 9856213 DEXDDHMWJXBAJL-UHFFFAOYSA-N 462.908 5.226 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)Nc1ccc2c(c1)OCO2 9953123 LCMVXVHQNJVEBB-UHFFFAOYSA-N 456.955 5.173 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)c1c[nH]c2ccccc12 9956925 CTBULVBVSWGQGL-UHFFFAOYSA-N 461.568 5.044 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2OC(F)F)ccc1Cl 9958652 WBZLZEQCQXSQJB-UHFFFAOYSA-N 466.893 5.019 0 40 JKAB Cc1ccccc1-n1c(C)nnc1SCC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 10246281 PQMIAUCIFPWVNZ-LJQANCHMSA-N 485.613 5.106 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2ccccc2Cl)cc1 10334347 RJFWGGKBQLPNAZ-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4cccc5ccccc45)cs3)CC2)cc1 11126486 NBKOWNXQLSSVGO-UHFFFAOYSA-N 491.638 5.311 0 40 JKAB COc1ccc(-c2c(C)c3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3oc2=O)cc1 11865119 DEOJPOCLAMWXLO-UHFFFAOYSA-N 456.903 5.198 0 40 JKAB biogenic COc1cc(/C=C/c2nc3cc(C)c(C)cc3s2)ccc1OCC(=O)c1cc(C)c(C)cc1C 12563815 VRGBGIAUBSAGSZ-CSKARUKUSA-N 471.622 7.279 0 40 JKAB O=C1N[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccc(Cl)cc1 12579373 FOVMWFZSKBFUCP-NUFHBSHBSA-N 459.958 5.399 0 40 JKAB CCN(CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1F 12703915 DBQHVBSVOPFBNA-UHFFFAOYSA-N 452.574 5.050 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)c1ccc(Br)cc1 12788635 VKJZMUMEIZZAIA-CZUORRHYSA-N 478.437 5.312 0 40 JKAB Cc1ccc(Cl)c(NC(=O)CSc2nc3sccc3c(=O)n2-c2ccccc2)c1Cl 12799588 HYPVLAQSZBNRAR-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)c1 12846074 OISKKVQFHAMIOV-SFHVURJKSA-N 474.410 5.710 0 40 JKAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)Nc1ccc(Br)cc1F 13018361 GPRBLGCCHMRPNJ-JTQLQIEISA-N 486.750 5.323 0 40 JKAB COc1cc(NC(=O)C2CCCCC2)c(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1OC 13028795 XPRVZEOAMYGHSX-UHFFFAOYSA-N 493.604 5.101 0 40 JKAB CCOc1ccc(CN(C)Cn2nc(-c3ccncc3)n(-c3ccc(CC)cc3)c2=S)cc1OC 13097968 YNJQRKUKIOZQHO-UHFFFAOYSA-N 489.645 5.524 0 40 JKAB O=C(Nc1ccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1)c1ccccc1 13368410 QCJIVEIPSLXKKB-UHFFFAOYSA-N 460.559 5.030 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500797 ZCOKZCHBLVFYGI-SANMLTNESA-N 484.648 5.790 0 40 JKAB Cc1occc1C(=O)N(Cc1ccccc1Cl)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 13503544 ZECSAXRLOFPVBL-VWLOTQADSA-N 482.983 6.213 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccccc3SC)cc2c1)S(=O)(=O)c1ccc(C)cc1 13610017 RUCRIDOQAUOJCW-UHFFFAOYSA-N 496.679 6.399 0 40 JKAB C[C@@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]1ON(c1ccccc1)[C@@H]2c1ccccc1 13617548 POFJLUIMNQZBLM-DPLHUUCSSA-N 453.325 5.435 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 13668418 ODRBERUYQSIBLK-UHFFFAOYSA-N 480.630 5.174 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712026 DEHHTDJZHHBWSG-QFIPXVFZSA-N 458.967 5.316 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)c(C)c1 13879478 VEQFVJFAJIBOKK-UHFFFAOYSA-N 484.931 5.414 0 40 JKAB Cc1cc(C)nc(O[C@H](C(=O)O)C(OCCC2CCCCC2)(c2ccccc2)c2ccccc2)n1 13898487 YJAGPKXEACHSFM-AREMUKBSSA-N 474.601 5.856 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc(Cl)ccc1OC 14084751 IDJQRKVDSGCHKT-UHFFFAOYSA-N 470.904 5.377 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc2cccnc2n(Cc2ccc(Cl)cc2)c1=O 15883380 PNTARGPGXLHVGE-UHFFFAOYSA-N 481.939 6.143 0 40 JKAB CC[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cc(I)c(O)c(OC)c2)N3)C1 15945398 SRDLVXSMOJNHAF-VVVCHXIZSA-N 484.359 5.011 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3ccccc3N12 16000328 VJCOJKUPZDCPIP-YIPGRGJBSA-N 482.967 5.292 0 40 JKAB CCCCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4ccc(C)cc4)no3)c(C)c2c1 16845248 UCKSUFGLGZVVJC-UHFFFAOYSA-N 453.564 5.577 0 40 JKAB COc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Br)c(C)c4)nccn3n2)cc1 17011064 HUEWLXBOJGSTMM-UHFFFAOYSA-N 483.391 5.207 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)ccc2C)cc1C 17207468 SAFXERAORQYIQV-UHFFFAOYSA-N 452.967 5.753 0 40 JKAB COc1cc([C@@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)ccc1OCC(C)C 19312324 WMMUELOJTXDCQJ-VWLOTQADSA-N 498.645 5.675 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccncc2)cc1 19823364 YXLDJXFWQORMNQ-UHFFFAOYSA-N 459.575 5.076 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccncc2)cc1 19823376 WEGZJCICGFRVCD-UHFFFAOYSA-N 457.386 6.327 0 40 JKAB CC(C)C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 19931618 OEHNRWLJUMZRDI-DEOSSOPVSA-N 471.022 5.439 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccc(Cl)cc1Cl 20152073 PTHOBQNFHMSNBQ-UHFFFAOYSA-N 455.750 5.526 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccccc1Cl 21005647 PZPLPSCMJLJNDQ-XMMPIXPASA-N 459.933 5.688 0 40 JKAB O=C(CSc1ccccn1)Nc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)sc2c1 21118059 DDIKYSGMKRKHBJ-UHFFFAOYSA-N 484.603 5.292 0 40 JKAB Cc1c(Cl)cccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2c(ncn2CC(C)C)n1 21800996 BGIRFDMOLCYEJK-UHFFFAOYSA-N 497.024 5.445 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccnc1Nc1ccc(Br)cc1 22072895 FIIJLWRKLSOQHR-UHFFFAOYSA-N 452.230 5.739 0 40 JKAB CCn1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c2cc(Cl)ccc21 22235059 LDGVJVVGOZDAAJ-UHFFFAOYSA-N 462.777 5.965 0 40 JKAB COc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22276530 LPRMWDCCQUZQKZ-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(Cl)c(Cl)c4)cc3n2)cc1 22709891 HTPHSCDRPSQVBE-UHFFFAOYSA-N 473.791 6.976 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 22716764 AUZUBLOPSQTECK-UHFFFAOYSA-N 480.058 7.041 0 40 JKAB Cc1occc1-c1nnc(SCc2csc(-c3ccc(Cl)cc3)n2)n1Cc1ccccc1 23989480 VRSWZGWVUZIUJU-UHFFFAOYSA-N 479.030 6.964 0 40 JKAB O=C(NCC(=O)N1CCCC[C@H]1c1nc2ccccc2s1)c1sc2ccccc2c1Cl 24774857 FHQJEIIKONDUJR-INIZCTEOSA-N 470.019 5.648 0 40 JKAB COc1ccccc1/C=C(/C(=O)OCCOc1ccc(Br)cc1)c1ccccc1 25422894 WHBWUMGSHGHYGU-OQKWZONESA-N 453.332 5.621 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1 27533433 IMVOTCCRAOOBOJ-UHFFFAOYSA-N 479.374 6.572 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3ccccc3F)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209288 UCHLVXKQGMMYFL-UHFFFAOYSA-N 482.602 6.206 0 40 JKAB CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1OCC 30849954 KWYUZHIFAITRDM-UHFFFAOYSA-N 496.629 5.473 0 40 JKAB C[C@H]1[C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc3c(cc2O[C@@H]1N1CCOCC1)OCO3 31860883 SICREJOSBMSSEJ-CCXQXCJASA-N 481.633 5.535 0 40 JKAB CC(C)Oc1cccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 32116533 QMFHKAZFONDDMZ-UHFFFAOYSA-N 467.319 6.002 0 40 JKAB CCOc1ccc(CCNC(=O)c2[nH]c3ccc(C)cc3c2NC(=O)c2ccccc2)cc1OCC 33252556 IBOHTVJREQIKGY-UHFFFAOYSA-N 485.584 5.499 0 40 JKAB Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc(O)c2c(n1)CCN(Cc1ccccc1)C2 33287187 POHIUJNEHCAXCU-UHFFFAOYSA-N 479.005 5.650 0 40 JKAB Cc1ccc(C(=O)N[C@H](c2nnc(SCc3ccc(Cl)cc3Cl)n2C)C(C)C)cc1 33437160 WTUQHUGYZQBFMZ-IBGZPJMESA-N 463.434 5.850 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)cc2)n1C 33729679 KOAZJNZWRPZPDL-GOSISDBHSA-N 483.852 6.195 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 34981732 WIOZRXAQNYLBNK-UHFFFAOYSA-N 458.082 6.110 0 40 JKAB CCCCc1ccc(N2C(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3)SC2=S)cc1 35039271 SXISFIPSSVMJER-KOEQRZSOSA-N 494.081 7.667 0 40 JKAB CCCCc1ccc(NC2=NC(=O)/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)S2)cc1 35042677 LOWRLKMSLBMREB-KOEQRZSOSA-N 477.029 7.344 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)ccc1Cl 38753848 JFBXHGOTBXVPJY-VWLOTQADSA-N 495.000 5.543 0 40 JKAB CCc1ccc(Cn2c(=O)c3sccc3n3c(SCc4cc(C)ccc4C)nnc23)cc1 45924590 KQIUZVCHCGLDOU-UHFFFAOYSA-N 460.628 5.626 0 40 JKAB O=c1[nH]c(N2CCN(c3ccccc3Cl)CC2)nc2c(-c3cccc(Cl)c3)csc12 48988979 NLVNJYAJCOMHCO-UHFFFAOYSA-N 457.386 5.285 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@H](CC)c3nnnn3C(C)(C)C)cc2c1 57640648 OBCSILAVKKLLTP-RUZDIDTESA-N 472.637 5.294 0 40 JKAB O=c1[nH]c(CN2CCC(c3nc4ccccc4s3)CC2)nc2scc(-c3ccccc3)c12 58143486 IVPLBMLHNDMPMC-UHFFFAOYSA-N 458.612 5.641 0 40 JKAB Cc1sc2nc(SCCOc3ccc(C(C)(C)C)cc3)n(-c3ccccc3)c(=O)c2c1C 59109300 BOMDBBCEBXOWNI-UHFFFAOYSA-N 464.656 6.533 0 40 JKAB COc1ccc(CN2COc3c(cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C)C2)c(OC)c1 61997714 UZWODJHMJABMAA-UHFFFAOYSA-N 471.553 5.370 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ccc(Br)cc3)[C@H]2c2ccccc2)cc1 64558177 LSAFGHRSXYYPJU-FQEVSTJZSA-N 484.371 5.089 0 40 JKAB C[C@@H](Nc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12)c1ccc(F)cc1 67263399 ZOHZCDMUJQAIAS-GFCCVEGCSA-N 487.969 5.137 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)NCc2ccc(C)cc2)cc1 71328088 TYZLIMAPJKZGRI-UHFFFAOYSA-N 477.674 6.085 0 40 JKAB CC[C@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCN2C(=O)OCc2ccccc2)cn1 72215108 WLYSYNQHLRVSOP-UGKGYDQZSA-N 453.583 6.095 0 40 JKAB CC(C)n1nc(CC(=O)Nc2cccc3c2ccn3Cc2cccc(F)c2)c2ccccc2c1=O 95475522 XFPGPEFRMBHOSL-UHFFFAOYSA-N 468.532 5.301 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nccn1-c1ccc(C(=O)NCc2ccccc2)cc1 95626446 CMNAFOVHNMSFDZ-UHFFFAOYSA-N 470.598 5.150 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(Cl)cc1Cl 101371719 WHRHGABWYLCPHD-CLYVBNDRSA-N 477.391 7.563 0 40 JKAB CCCN(CCC)c1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 101760155 BIDORNKEAJEZHP-UHFFFAOYSA-N 467.650 5.545 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)N[C@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c3cc(Br)ccc3n2)cc1 101987114 HCEJKWOPQZQTPB-PGCKSFNISA-N 491.473 7.342 0 40 JKAB O=C(NC1CCC(CC2CCC(NC(=O)[C@@H]3C[C@@H]4CC[C@@H]3C4)CC2)CC1)[C@@H]1C[C@H]2CC[C@@H]1C2 102118468 GRLOPYRBEPJKGO-DXECYVMKSA-N 454.699 5.599 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=S)Nc3ccccc3)[C@@H](c3ccc(F)cc3)C2=C(O)C1 102506475 BYOKFQYSWPOARY-SANMLTNESA-N 471.601 7.489 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 102834340 BBRXBVOLGWCDDC-YYTPORGASA-N 457.416 5.488 0 40 JKAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccccc2)cc1 103681868 PEVGHWKBRQYFDS-VXKWHMMOSA-N 465.471 6.844 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\Nc3ccc(Br)cc3)c3ccccc3C2=O)cc1 105008917 SXOPMYQXHCGSDB-HMAPJEAMSA-N 463.331 5.093 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1)c1cccc(Cl)c1 113944142 GYCQURFZYLZQHS-DEOSSOPVSA-N 469.006 5.114 0 40 JKAB Brc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1Br 140224784 ZJHPYQYTKPWJML-UHFFFAOYSA-N 469.180 5.643 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 222542120 MWMJOUXUUYHNKM-YKSBVNFPSA-N 456.652 5.041 0 40 JKAB COc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)cc1OC(C)C 222575045 TZYOKUIVBDELQU-CJMONDIMSA-N 462.413 5.229 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222585249 SYFWSTPDTSZZJP-MUUNZHRXSA-N 486.656 5.403 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1Cl 222692019 HXAKKRUXIAZWLQ-HSZRJFAPSA-N 499.836 5.031 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 222737073 XCZRRYIEPBTKGY-HSZRJFAPSA-N 495.447 5.493 0 40 JKAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2 223112462 DVUVJWIFUHOFEW-RUZDIDTESA-N 454.636 5.011 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 223136135 AUTPBQVQSXMVCD-HZPDHXFCSA-N 485.452 5.698 0 40 JKAB O=C(NCc1ccccn1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223136766 PJKQOEBMGLPYDH-MUUNZHRXSA-N 498.026 5.234 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223282691 GFZDCVJOLMKIQU-SFHVURJKSA-N 462.204 5.396 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1C 223448239 SHRLATROBFLGDN-RBUKOAKNSA-N 497.488 5.338 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223472429 FLJHUQSQZSKVFV-QCDSWUKFSA-N 484.684 6.045 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1cccnc1 223473505 NWZGRKULSIWIJE-SVBPBHIXSA-N 461.594 5.593 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)o1 223476879 AGPOZDWQUIMSEO-RPWUZVMVSA-N 460.990 5.871 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c1 223549508 IHJBNCGPDQFMRU-UHFFFAOYSA-N 485.049 5.285 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C(=O)NCc2ccc(C)cc2)c2ccccc2)cc1 223559134 UVWGTEPKGZCVAU-WJOKGBTCSA-N 492.619 5.633 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223783015 LIZUAXJYLXPHBW-DEOSSOPVSA-N 459.030 5.566 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2-c2cccnc2)cc1 223791667 DCKZRLKTVJZLHI-DQEYMECFSA-N 455.587 5.152 0 40 JKAB CCCC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223804066 UXSJLERKZJAEJW-GCJKJVERSA-N 459.428 5.104 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)ccc1NC(=O)C(C)C 224079692 DQEAPASLCWTZQP-UIOOFZCWSA-N 496.640 5.347 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1C 224278200 ZPVXISSJWIRZNA-JWQCQUIFSA-N 468.582 5.364 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3cc(C)cc(C)c3C)c2)cc1 224283401 JWVXWNYMUYNZQZ-UHFFFAOYSA-N 475.585 6.409 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)nc1 224359666 NXXAGRNQURVOFL-FTJBHMTQSA-N 453.615 5.876 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 224369635 PRLXZMBHSCBKAF-QHCPKHFHSA-N 495.035 5.718 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)c1 224543891 YPIGEEPVGHAUOW-WUFINQPMSA-N 476.605 6.211 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 224593483 WPZMUYVZTVGCMD-OAQYLSRUSA-N 465.421 5.260 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1ccc(OC)cc1 224604545 GPLNAKCPLLHWKQ-UHFFFAOYSA-N 471.937 5.596 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1Br 224730840 QDKGISZRWSCLAS-LJQANCHMSA-N 489.454 5.203 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3CN3CCCCC3)ccc2C)cc1 224822381 CSFREUABAYMQRO-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 225027439 XMSZQGYEYPSQDJ-RUZDIDTESA-N 452.664 5.566 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225415094 FMPCFLUSBIGRDX-MUUNZHRXSA-N 472.629 5.551 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225532554 NFKOGCXXPKVBDR-MENVUMQLSA-N 496.648 5.333 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 225724452 ZCKNULXDRYUHHE-JTSKRJEESA-N 481.489 6.116 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccccc3-c3ccccc3)ccc2n1Cc1ccccc1 225744631 IUUKPLYZPLTBGP-UHFFFAOYSA-N 472.591 5.579 0 40 JKAB CN(c1ccc(CC(=O)N2CCC(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225987996 VYYKRIOKOXMBCA-UHFFFAOYSA-N 497.060 5.189 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1C)c1ccc(Cl)cc1 408528922 FSULQKAUOPZQST-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Cl)ccc1OCc1cccc2ccccc12 408603739 CNSCKEBVTKBFHR-UHFFFAOYSA-N 466.806 7.755 0 40 JKAB Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)Nc1cccc(C)c1C 408615990 DRIAVRBSIAYIID-UHFFFAOYSA-N 452.620 5.111 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1C 408627020 XKMHQEDPWNKAEZ-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB CCc1nc(S/C(=C\c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)O)n[nH]1 408631881 MTINLIHANCFGNF-NDENLUEZSA-N 497.418 5.659 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 408677195 AWKSYRYCAPGTSC-XMMPIXPASA-N 452.576 5.209 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2ccc(C)cc2C)c1 408693991 GPPBIWXIGNMKOS-UHFFFAOYSA-N 474.564 6.904 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(Cl)cc2)cc1 408698981 UAHYECUWDOEAHI-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(C)c(Cl)c3)nn2-c2ccc(C)c(Cl)c2)c1 408699361 TUEIDTOXJOXVKC-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(O)c1ccccc1C(=O)Nc1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1 408748438 AIAKJMARRPBTKM-UHFFFAOYSA-N 489.405 6.846 0 40 JKAB Cc1cc(/C=C2/SC(=O)NC2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408814137 QGODIYSMKKBQKG-DEDYPNTBSA-N 477.611 5.611 0 40 JKAB COc1ccc(OC)c(COc2ccc(-c3nc(O)c4c5c(sc4n3)CCCCCC5)cc2)c1 408985802 AZYZVOUXDHKYEB-UHFFFAOYSA-N 476.598 6.319 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409041991 LTIPSCYFISWAEG-OEAKJJBVSA-N 477.538 5.027 0 40 JKAB CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)c2ccccc21 409120878 WWIGHKYPOOCDGU-UNOMPAQXSA-N 454.353 6.488 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c2ccccc21)N1CCCCCC1 409124953 COBIITFXKZTJIM-HAHDFKILSA-N 494.016 5.938 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1CC1CCCCC1 409125390 MFGUXNZCZGUJDP-OGLMXYFKSA-N 480.633 7.459 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(Cl)c4)C3=O)o2)cc1 409170054 SDJYOIAUHDFQFR-UDWIEESQSA-N 496.928 5.062 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)cc1 409302503 JAAFYYXGPSNKOZ-UHFFFAOYSA-N 487.021 5.525 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C1=O)c1ccc(Cl)cc1 409352797 DTKVFOFHYSXKME-YDZHTSKRSA-N 498.387 6.492 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc(COc2ccccc2)o1 409359393 NSYBAZVTFQRPSX-UHFFFAOYSA-N 462.369 5.265 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 409380293 BGOULRURNOFSSU-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB Cc1cc(C(=O)N2CCCC[C@H]2C)ccc1NC(=O)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 519098247 VHZDKNAGFFDTKI-NFQMXDRXSA-N 497.595 5.204 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cc(OC)ccn3)CC2)C1 643573470 FUJCOFWSIJVREV-UHFFFAOYSA-N 479.665 5.220 0 40 JKAB O=C1NC[C@@]2(CCCCCCOc3ccccc31)CCCN(C(=O)c1ccc(Cl)c(Cl)c1)C2 643589441 SROBRYJYBUTJRW-AREMUKBSSA-N 489.443 5.989 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2Cl)c(OC)c1 1505456495 GRFVCJHQWUOWBD-URXFXBBRSA-N 455.341 6.253 0 40 JKAB CC(C)CN1C(=O)C2(CCN(C(=O)c3cc4ccccc4[nH]3)CC2)C[C@@H]1Cc1ccc(F)cc1 2037846643 UVEHSPWPMZRCFN-QHCPKHFHSA-N 461.581 5.029 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)n2-c2ccccc2)cc1 648746 CSNMCINNGKITDO-UHFFFAOYSA-N 487.629 5.626 0 40 JKAB COc1ccc([C@@H]2[C@H](Oc3ccc(Cl)cc3C)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 720649 BSTZDIIXUGXFCU-PKTZIBPZSA-N 491.893 6.220 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 875370 YHSVFYRHGHRDJJ-UHFFFAOYSA-N 459.590 5.992 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccccc3)cc2c1 879573 NALNWCHJBOCLDE-UHFFFAOYSA-N 487.581 5.055 0 40 JKAB COc1ccc(OC)c(-c2csc(N(CCc3ccccc3)C(=O)c3ccccc3F)n2)c1 881066 HGDJKZXKJUKCJJ-UHFFFAOYSA-N 462.546 5.856 0 40 JKAB Cc1ccccc1OCc1nnc(S[C@H](C)C(=O)Nc2c(C)cccc2C)n1-c1ccccc1 898761 CVYHHUOJBRUHNO-OAQYLSRUSA-N 472.614 5.891 0 40 JKAB COc1ccccc1-n1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1Cl 905066 LFRXPLMXCHCOAX-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB CCOc1ccc(C(=O)N(CCc2cccc(C)c2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 1359282 HXSPZUJVMXQVID-UHFFFAOYSA-N 454.570 5.429 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3c2=O)cc1OC 1463828 SNWGWGQFXGUGLL-UHFFFAOYSA-N 450.874 5.658 0 40 JKAB biogenic O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(C3CCCCC3)C4=O)cc2C(=O)N1C1CCCCC1 1469189 AAXVEZPCCNHCFD-UHFFFAOYSA-N 472.541 5.336 0 40 JKAB CCN(CC)CCOC(=O)C(O)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 1768939 OPOLTLDGXWQKNO-UHFFFAOYSA-N 479.620 6.142 0 40 JKAB O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)Nc1nc(-c2ccccc2)ns1 1805633 YZXGSCFMQOLWDT-UHFFFAOYSA-N 485.019 5.361 0 40 JKAB Cc1cccc(-n2c(S[C@H](C)C(=O)N3CCCCC3)nc3sc4c(c3c2=O)CCCC4)c1 1902004 OERDJYYGZIORGW-QGZVFWFLSA-N 467.660 5.128 0 40 JKAB COc1ccc([C@H]2C=C(c3ccc4c(c3)OCO4)Oc3c2c(=O)oc2ccccc32)cc1OC 2035000 AXGMPAAIRJSHFS-GOSISDBHSA-N 456.450 5.104 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cccc(I)c1 2053156 GVIAWWYQHSKNPV-UHFFFAOYSA-N 474.685 6.005 0 40 JKAB Cc1ccc2nc(-c3ccc(OC(=O)COc4ccc(Br)cc4)cc3)sc2c1 2061955 YISBZEYHIOTIAI-UHFFFAOYSA-N 454.345 6.019 0 40 JKAB CCCOC(=O)c1ccc(OC(=O)c2cc(Br)ccc2Br)c(OC)c1 2069742 NUKNBTHTMWTEPL-UHFFFAOYSA-N 472.129 5.006 0 40 JKAB Cc1ccnc(NC(=O)c2ccc(Cl)c(NC(=O)CC(c3ccccc3)c3ccccc3)c2)c1 2073494 UUHHKPROJCHRCR-UHFFFAOYSA-N 469.972 6.456 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4cccc5ccccc45)c23)CO1 2214338 FYQRPBFLYQYQLB-VWLOTQADSA-N 495.695 6.539 0 40 JKAB COc1ccc(Nc2nnc(-c3ccc(OCC(=O)N4CCCCC4)cc3)c3ccccc23)cc1 2225299 VOCPFEDEGYIVAP-UHFFFAOYSA-N 468.557 5.440 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)cc1 2229802 JUGREYFWLOSLTE-DEOSSOPVSA-N 473.956 5.860 0 40 JKAB CC[C@@]1(C)Cc2ccccc2-c2nc(SCc3ccc(C)cc3C)n(Cc3ccccc3)c(=O)c21 2360057 SIVTUFYUELGKAD-HKBQPEDESA-N 480.677 7.092 0 40 JKAB CC[C@]1(C)Cc2ccccc2-c2c1c(=O)n1c(SCCC(C)C)nnc1n2CCC(C)C 2365876 YUCSINSECHQXND-AREMUKBSSA-N 452.668 5.966 0 40 JKAB O=C(CCc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccccc1Cl)C[C@@H](c1ccc(Cl)cc1)N2 2431535 FSGQZQYDFZPKCU-XZOQPEGZSA-N 492.410 6.303 0 40 JKAB Cc1ccc(-c2csc3ncnc(S[C@@H](C(=O)Nc4cc(C)ccc4C)c4ccccc4)c23)cc1 2637165 QGWGBEHIYRCETH-AREMUKBSSA-N 495.673 7.756 0 40 JKAB CCCCOC(=O)c1ccc(N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 2667197 MYSXMVCVWRACHZ-FQEVSTJZSA-N 457.785 5.111 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2cccc(O)c2)N1Cc1ccccc1 2704676 QOVLJCGKKHIKRU-OAQYLSRUSA-N 462.299 5.007 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C)c4)n2)Cc2cccc(C)c2O3)cc1 2716025 WCJYWGLSEKSIKA-UHFFFAOYSA-N 497.620 6.586 0 40 JKAB O=c1c2sccc2nc(SCc2ccc(F)cc2Cl)n1Cc1ccc2c(c1)OCO2 2909157 ZHHAWNCIKZABQJ-UHFFFAOYSA-N 460.939 5.320 0 40 JKAB COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1CN1CCc2cc(OC)c(OC)cc2[C@@H]1C 2944617 FAHCSUHPPAUHAJ-ADSBAMQRSA-N 497.639 5.548 0 40 JKAB biogenic CCCC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12)C(=O)OCC 2964356 YETBETOJHISHPO-XZOQPEGZSA-N 488.613 5.224 0 40 JKAB O=C(N[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1Cl)c1ccccn1 3146998 CGGHBBWVGHFMSR-RUZDIDTESA-N 490.390 5.765 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)Nc1cccc(F)c1 3259582 ILMGMVRCVYFCQX-UHFFFAOYSA-N 450.514 5.197 0 40 JKAB COc1ccc(C(=O)Nc2sc3c(c2C(=O)OCc2nnc(-c4ccccc4)o2)CCCC3)cc1 3285618 SHNXPLITSDKLSS-UHFFFAOYSA-N 489.553 5.295 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O 3294159 OFZXZAIVYRMNAJ-UHFFFAOYSA-N 455.297 5.363 0 40 JKAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCc1ccc(Br)cc1 3301863 JKWULNGUNCYQFI-AWEZNQCLSA-N 466.376 5.258 0 40 JKAB O=C(Nc1ccc(F)c(F)c1F)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 3306566 WGXFAKHKBQXLHO-UHFFFAOYSA-N 454.451 7.238 0 40 JKAB COc1ccc(-c2nnc(SC(=O)c3cc(C)cc(C)c3)n2-c2ccc(Cl)c(Cl)c2)cc1 3331535 OBFKYCFAGPNMGH-UHFFFAOYSA-N 484.408 6.799 0 40 JKAB Cc1ccc(Cl)c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)c1Cl 3344435 REBTWFRCBUEKNR-LJQANCHMSA-N 475.159 5.014 0 40 JKAB COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1SCc1cccc(C)c1 3364712 SDYYRROOOJBPTB-UHFFFAOYSA-N 493.632 7.123 0 40 JKAB O=C(CN1CCCc2ccccc21)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 3400379 IKHJWVYXKXXCNZ-UHFFFAOYSA-N 453.464 5.349 0 40 JKAB CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NCc1cccc2ccccc12 5434177 CIIXYXFLRPZTLK-FPOVZHCZSA-N 497.561 6.445 0 40 JKAB biogenic,in-vitro COc1ccc(/C=C2\S[C@]3(SC(C(C)=O)=NN3c3ccccc3)N(c3ccccc3)C2=O)cc1 8438035 YVOLHSZPGFSVRF-FGSNJIQSSA-N 487.606 5.583 0 40 JKAB CC(C)(C)[C@H](/C=C/c1ccc(Cl)cc1Cl)NC(=O)[C@H](NC=O)c1ccc(Cl)cc1 8751011 QLMCTVQWWGCICM-ZFYMRNONSA-N 453.797 5.678 0 40 JKAB CCc1cccc2c(C(=O)CSc3nnc(CN4CCCCC4)n3Cc3ccccc3)c[nH]c12 8754040 GQINSSQKHXGILV-UHFFFAOYSA-N 473.646 5.331 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)cc1 8810518 RHTOAJWXPKEEAD-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB Cc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)c(C)c1 8871262 HVAZNGIGZOAXGJ-NRFANRHFSA-N 474.004 6.296 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2Cl)CC1=O 8871336 NNGVYTXWIJFUSX-FQEVSTJZSA-N 490.003 6.078 0 40 JKAB CCOc1cc(-c2c/c(=N\c3nc(-c4ccccc4)c(C)s3)c3ccccc3o2)ccc1O 8872621 YPXLLSQEVBBVTK-SGWCAAJKSA-N 454.551 6.868 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccccc4OC)nn3)s2)cc1 8875767 SNGYKKIFBTZDCC-UHFFFAOYSA-N 478.599 5.324 0 40 JKAB Cc1c(C)c(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)c(C)c1C 8922091 QSRAYCJWLLBKJY-NDEPHWFRSA-N 461.989 5.890 0 40 JKAB CN(C)c1ccc(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)cc1 8968784 YOVYTDIGOMDCKH-RUZDIDTESA-N 469.548 6.296 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4Cl)c(Cl)c3n2)cc1 9035785 KGWLTXSMLUQMQR-UHFFFAOYSA-N 499.707 6.936 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(-c2cc3ccccc3oc2=O)ccc1C 9064732 PAMDGDIRBXWBPQ-UHFFFAOYSA-N 458.539 5.212 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(Br)cc3)n2C(C)C)cc1 9120511 UDMTUDNMPXCAMW-CQSZACIVSA-N 475.412 5.416 0 40 JKAB CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCCO3)c(O)cc1OCc1cccc(OC)c1 9130626 TWXJUFSOKPEFLH-UHFFFAOYSA-N 458.514 5.371 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC 9191807 ICOLMRPGFYTZEJ-HSZRJFAPSA-N 476.492 5.841 0 40 JKAB CC(C)(C)c1ccc(OCCCC(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cc1 9349206 NKFCZAMCSOIQII-UHFFFAOYSA-N 464.562 5.000 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(SCC(=O)Nc2ccccc2)s1 9369172 QHHIKMNFMNABED-UHFFFAOYSA-N 485.978 5.138 0 40 JKAB CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1 9415371 BVFOZWWHNLLZAH-LJQANCHMSA-N 467.978 5.110 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(F)cc3)nnc2[C@H](C)N2CCCCC2)cc1 9468661 MMHCEIOKYNMHTO-ROUUACIJSA-N 483.613 5.081 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 9502725 ZQINFHLZNKGAKG-UHFFFAOYSA-N 495.885 5.253 0 40 JKAB COc1ccc(C[C@H](NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c2ccc(OC)cc2)cc1 9514111 SZTKICOZHGNXLO-SANMLTNESA-N 484.552 5.571 0 40 JKAB COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2[C@@H]2CCCC[C@H]2C)cc1 9561941 KQTOBYYWUJXAEV-DYESRHJHSA-N 461.591 6.047 0 40 JKAB Cc1cc(C)c2nc(NC(=O)CSc3nc(-c4ccccc4Br)n[nH]3)sc2c1 9584388 VVYNUPFBHVRJKT-UHFFFAOYSA-N 474.409 5.192 0 40 JKAB Cn1ccnc1SCC(=O)Nc1cc(C(=O)Nc2ccccc2Cc2ccccc2)ccc1Cl 9631494 QXINFCPAHWFWCA-UHFFFAOYSA-N 491.016 5.647 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Br)cc2)n2nc(-c3ccco3)nc2N1 9637117 KSKSDGYXAJMPOD-HXUWFJFHSA-N 476.334 5.228 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cc(-c4nc5cc(C(C)C)ccc5o4)ccc3C)o2)cc1Cl 9892067 QVNDJPRSHGCQMT-UHFFFAOYSA-N 484.983 8.401 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2OCc2ccc(C)cc2)n2ncnc2N1 9905517 PYRSAOMGRVQBCY-VWLOTQADSA-N 485.975 5.747 0 40 JKAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 9950895 XZDQPMHVNVBJSY-IBGZPJMESA-N 454.599 5.990 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc(NC(=O)c2ccco2)cc1 10109402 FPLPFXLYFJWOCE-UHFFFAOYSA-N 495.944 5.238 0 40 JKAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 10433829 XJLDBAHRUBSZPC-NSHDSACASA-N 469.312 5.114 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(Cl)c(Cl)c2)n2nc(CCCO)nc2N1 11859606 WXPVYMAQEJCPKK-FQEVSTJZSA-N 492.794 5.091 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc(C(C)C)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 12192762 MOXUYMGJPNOWAR-RSXGOPAZSA-N 461.403 7.123 0 40 JKAB COC(=O)c1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1N1CCOCC1 12363355 HZUIIYWOVQPWDW-UHFFFAOYSA-N 465.358 5.084 0 40 JKAB COc1cc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(C(C)C)cc32)ccc1OCc1ccccc1 12497641 IFUXRAGUSHKPKJ-UHFFFAOYSA-N 493.582 6.971 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3cc(C)ccc3OC(F)F)nc3ccccc3c2=O)c1 12549945 FWTYBWJPIHSYLU-UHFFFAOYSA-N 466.509 5.579 0 40 JKAB Fc1ccc(-c2ccc(C=C(c3nc4ccccc4s3)c3nc4ccccc4s3)o2)cc1 12578502 HHQLTEIAZXPUMX-UHFFFAOYSA-N 454.551 7.894 0 40 JKAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)c(C)c2)cc1 12712696 OTIQJKVKFYYAND-GDLZYMKVSA-N 497.643 5.293 0 40 JKAB CCN(CC)C(=O)c1cccc(NC(=O)CSc2ncnc3scc(-c4ccc(F)cc4)c23)c1 12756084 XJIOEYAGEWTVPJ-UHFFFAOYSA-N 494.617 5.710 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccccc1SC)CC2 12803890 BFYGWTJCVGXHFC-XMMPIXPASA-N 454.617 5.073 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1 12834111 SAOADLXARMONJI-UHFFFAOYSA-N 479.967 6.326 0 40 JKAB Cc1cccc(Cc2cnc(NC(=O)c3ccc4c(c3)C[C@H](c3ccccc3Cl)OC4=O)s2)c1 12861377 FNTOXWBNVHCDOU-XMMPIXPASA-N 488.996 6.402 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4c5ccccc5C[C@H]4C)c3)n2)cc1 13041813 DHMNEKDXVDJLQJ-GOSISDBHSA-N 489.622 5.511 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13064804 CWFDLWOYDJOKCW-AREMUKBSSA-N 486.664 5.473 0 40 JKAB COc1ccc(Cl)cc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(C)o1 13497624 KIKPXYSIMDUWTJ-DEOSSOPVSA-N 487.021 5.687 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 13670327 ZZDUNXGTYJEFCN-VWLOTQADSA-N 495.000 5.543 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(OCc2ccccc2Cl)cc1 13687617 KVKFFQXLGIWYLX-UHFFFAOYSA-N 459.998 7.464 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2CC)cc1 13842260 IQHHFLBRWSWJOJ-UHFFFAOYSA-N 464.513 5.189 0 40 JKAB O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1 13937368 RKTGCRKEETXFDP-UHFFFAOYSA-N 470.378 5.742 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1 14155631 HQUFZYQTYDOHPI-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1 14277318 TUOFOYHUOKLNQM-MRXNPFEDSA-N 498.446 6.215 0 40 JKAB COc1ccc([C@@H]2CC(=O)Nc3sc4c(c32)CC[C@H](C(C)(C)C)C4)cc1OCc1ccccc1F 15106488 WAHZXCYLGQNCQF-FPOVZHCZSA-N 493.644 7.100 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C\c1cccc(OCc2cccc(I)c2)c1 15307035 VXBBCDSUHRLIEH-STZFKDTASA-N 481.289 5.215 0 40 JKAB COc1cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)ccc1OCC(=O)c1cc(C)c(C)cc1C 15982006 FYFKZLOVWIHSPR-SSDVNMTOSA-N 461.945 6.028 0 40 JKAB O=C(c1ccccc1)[C@@H]1C(c2ccc(OCc3ccccc3)cc2)=NO[C@@]12C(=O)Nc1ccccc12 16033252 RZZARDLIXKQZLO-FREGXXQWSA-N 474.516 5.347 0 40 JKAB CC[C@H](CO)NCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 16611370 SYTDALKTWJBBFW-OAHLLOKOSA-N 463.199 5.204 0 40 JKAB CCOC(=O)[C@@](/C=C1/N(C)c2ccccc2C1(C)C)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F 16682088 GVQAYUHRLJSDPN-KGSORJMFSA-N 499.533 5.149 0 40 JKAB Cc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c(C)c1 16902855 ZDUKOTOWGWWOOT-NZQKXSOJSA-N 490.003 5.267 0 40 JKAB Cc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1C 16903571 WROXJJZFQMDZMJ-NZQKXSOJSA-N 490.003 5.267 0 40 JKAB Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(-c2ccncc2)c1C(=O)Nc1ccccc1 16975877 XFWCKXONWHNFEB-UHFFFAOYSA-N 464.550 5.732 0 40 JKAB COc1cccc(-c2nc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)c(C)o2)c1OC 16991645 ATLVTYFCORTDNJ-UHFFFAOYSA-N 485.565 5.659 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 20004592 SAYMVHDNEBDZNH-QFIPXVFZSA-N 490.547 5.159 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 20448557 PHAQMVBEPDXKIZ-HNNXBMFYSA-N 475.397 5.694 0 40 JKAB CCc1nn2c(=O)cc(CSc3ccccc3NC(=O)[C@H](CC)c3ccccc3)nc2s1 20582906 NXFVAJANDKDQGO-GOSISDBHSA-N 464.616 5.138 0 40 JKAB CC(C)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)cc1 20767152 YSCFQKADYUFUTD-UHFFFAOYSA-N 469.006 5.857 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1 21580165 DMCOGTYEBQIBCG-UHFFFAOYSA-N 460.559 5.153 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccc(C)c(C)c2)cc1 22743691 CJARVPHFGDBRSE-UHFFFAOYSA-N 486.395 6.399 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 22755735 CSXAMWHCVPCZOF-UHFFFAOYSA-N 496.032 6.025 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)[C@H](C)c3ccc(F)c(F)c3)ccc2Cl)cc1 23505619 SGJFBVJTAIKXFI-CQSZACIVSA-N 494.947 5.261 0 40 JKAB CC(C)CCn1c(COc2ccccc2)nnc1SCc1csc(-c2ccc(Cl)cc2)n1 23983618 MLLFQVZQGKMZOE-UHFFFAOYSA-N 485.078 6.972 0 40 JKAB COCCn1c(S[C@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)nnc1-c1ccccc1 24227790 NBMMJPXVKQLMSD-DEOSSOPVSA-N 488.613 5.381 0 40 JKAB CC(=O)O[C@H]1C=C2C(=CC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)/C=C/[C@H](C)C(C)C)[C@]2(C)CCC(=O)C[C@@H]12 25548633 YLJSYWPEEOESBD-IWUCFZGOSA-N 452.679 7.081 0 40 JKAB COc1ccccc1-c1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)on1 26248509 QCQCNLJRMNBQFL-UHFFFAOYSA-N 455.543 5.594 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 29559366 BTXWOKJOAGWCSN-KYXNMZNUSA-N 470.738 7.322 0 40 JKAB CCc1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1 32115392 XWKNKSVKOCGUTQ-UHFFFAOYSA-N 487.581 5.448 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@H]1c1cccc2cccnc12 32815399 SWCCWOVPPUEGPX-VWLOTQADSA-N 472.548 5.831 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)cc12 33636534 FJYZFYJEITZWQU-QFIXIFRTSA-N 472.582 5.695 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(Cl)ccc3N3CCOCC3)o2)cc1C 33643711 JAQAIPLGTCJCCB-UHFFFAOYSA-N 469.994 5.180 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCc2c(F)cccc2Cl)c1 33750916 FAIAEZGXAODNMY-NRFANRHFSA-N 458.942 5.826 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2ccncc2)cc1 35386750 MDPOPPPJOBFONG-UHFFFAOYSA-N 457.603 5.548 0 40 JKAB Cc1ccc(Cn2nc(-c3cccc(OC(F)F)c3)c(Cl)c2-c2cccc(OC(F)F)c2)cc1 36611277 GAHACFNZJFQRPG-UHFFFAOYSA-N 490.884 7.430 0 40 JKAB O=C(c1csc(-c2ccccc2)n1)N1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1 38534216 APOLVEJNAQTBQH-UHFFFAOYSA-N 470.520 5.731 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1 39757215 JIVUBSQSPHNIJM-UHFFFAOYSA-N 464.934 5.372 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)Nc1nnc(SCc2cccs2)s1 39978264 BMFHKNIACGNIGP-UHFFFAOYSA-N 496.470 6.004 0 40 JKAB CC[C@H](c1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1)N1C(=O)c2ccccc2C1=O 44928658 GVYCTSGVDUHGRZ-JOCHJYFZSA-N 499.530 5.952 0 40 JKAB COc1ccc(CN2COc3c(cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C)C2)cc1OC 55396236 PSLLSVQSUQKLGF-UHFFFAOYSA-N 471.553 5.370 0 40 JKAB biogenic Cc1cc2nc(-c3cccc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)c3)oc2cc1C 57312838 SWFHXPYFTJJXJY-UHFFFAOYSA-N 456.586 7.205 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3c(Cl)ccc4nsnc34)o2)cc1Cl 57315760 GIXFBUSTSHXGSH-WEVVVXLNSA-N 489.409 6.093 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2 57488142 DVZWJUZMLHPBGT-UHFFFAOYSA-N 468.003 5.320 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57642072 ZPNYRLRAOXTBPI-HHHXNRCGSA-N 492.627 5.333 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 59186110 MNXTTWVOHIFZND-NVMNQCDNSA-N 464.270 7.084 0 40 JKAB Cc1c(C(=O)Nc2ccccc2Sc2nccn2C)cnn1-c1cccc(C(F)(F)F)c1 60279448 ZHBRCKGVPDITFR-UHFFFAOYSA-N 457.481 5.337 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2cc(F)ccc2Cl)nc2ccsc2c1=O 67217470 CXGHPZXIBKEGDA-UHFFFAOYSA-N 477.945 5.418 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc(F)c(Cl)c1 67689761 YNMFSOPODNRWQK-UHFFFAOYSA-N 477.945 5.169 0 40 JKAB CC(C)(C)C1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 71980488 MZWNAYCTOONIEN-FOCKTWCOSA-N 481.433 5.582 0 40 JKAB c1csc(-c2ccc3c(-c4nn5c(-c6cc7ccccc7o6)nnc5s4)cccc3n2)c1 96194020 JNDOHNOJMQGABD-UHFFFAOYSA-N 451.536 6.543 0 40 JKAB CC(C)(C)c1ccc(-c2noc(Cn3ccn4nc(-c5ccc(Cl)cc5)cc4c3=O)n2)cc1 96322279 KAJKZLCNODFTFX-UHFFFAOYSA-N 459.937 5.212 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@H]2C1=O 102715403 YFEBEVINXQOVED-BHIFYINESA-N 497.776 5.462 0 40 JKAB COc1cc([C@H]2C3=C(O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3onc(C)c32)ccc1O 102719235 YAVWQQZUWONIIK-VOIUYBSRSA-N 462.502 5.322 0 40 JKAB CCCOc1ccccc1[C@@H]1CC2=Nc3ccccc3N[C@@H](c3ccc(OC)cc3)C2=C(O)C1 103313153 VEJMUYUSPIWTAU-OLILMLBXSA-N 454.570 7.113 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCCOc2ccccc2)cc1Cl 104366468 YUCVYEKWEBFQIE-HKWRFOASSA-N 454.935 5.498 0 40 JKAB O=C(CSCc1ccc(Cl)cc1Cl)Nc1nnc(SCc2ccccc2)s1 105550611 LIXIKHGGEDGLTG-UHFFFAOYSA-N 456.445 6.009 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1Cc1ccccc1F 106697621 LGOLYUJBMXRHGX-CFRMEGHHSA-N 476.960 6.719 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Br)c1OCc1ccc(C)cc1 106974894 LKDKNGDMRRPQAQ-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1sc2cc(Cl)ccc2c1Cl 107908939 POQVWKNCACODQP-UHFFFAOYSA-N 499.404 6.538 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)cc1C 108073571 XTQSDGVMJGSAKN-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc[nH]1 108823455 LGUVWFPADBSLJV-VSZNYVQBSA-N 454.571 5.297 0 40 JKAB O=C(c1ccccc1)[C@@H](OC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1 195529806 OXVYGEIGIWIHMI-NERFXCGQSA-N 453.376 5.888 0 40 JKAB Cc1ccc(C)c(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1 216277571 YVUHZUFHFQZREO-UHFFFAOYSA-N 463.386 5.592 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 222566745 DQZKTVXBMFOWJY-WMZHIEFXSA-N 461.071 5.587 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 222591155 RLVSYVNXUQZOGW-MHZLTWQESA-N 477.048 5.685 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 222607463 ZVTOKKHOECULMR-NRFANRHFSA-N 451.007 5.044 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222791166 NUFNXTRJHDUAAM-NDEPHWFRSA-N 474.620 5.397 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 223077908 PZKGHLQKUDFMOT-DLBZAZTESA-N 451.007 5.044 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 223133104 KSJUNWUDQMWGOZ-AREMUKBSSA-N 495.088 5.658 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1 223402644 ASAIRHGLCQYCFQ-SVEHJYQDSA-N 470.657 5.791 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223411758 DWUFXEFTVBMKSO-INIZCTEOSA-N 485.839 5.668 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223829235 IHRFUHBMCJPYPP-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB Cc1nc(NC(=S)NCc2ccc(-c3ccccc3)o2)c(Br)cc1Br 223908913 ILQUPDANVGWKDO-UHFFFAOYSA-N 481.213 5.662 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 223912842 VQQHZWPRGXQOSK-KRWDZBQOSA-N 495.447 5.277 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)cc2)cc1 223921319 ZPESDDLWGFMSQO-UHFFFAOYSA-N 486.549 5.672 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223954579 RRAFCMHMKABNOM-INIZCTEOSA-N 451.394 5.049 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 224003335 FEIFIAOOMMLTOV-SFHVURJKSA-N 499.438 6.002 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 224097578 OUHXOPQAHJFTDV-NDEPHWFRSA-N 456.630 5.321 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1 224113432 USXATKOZMKLSFZ-NDEPHWFRSA-N 488.697 5.952 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)C 224196254 LWLJVWAJNVBQOJ-RUZDIDTESA-N 450.623 5.363 0 40 JKAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccc(Cl)c(C)c1 224202733 ZYCCMLSGNOCYLF-UHFFFAOYSA-N 469.965 5.226 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 224312325 PEWUJTAQZHAOQS-FQEVSTJZSA-N 453.435 5.170 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224340944 OCNKCPMVQHQPQH-GOSISDBHSA-N 465.421 5.179 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 224367939 SWNZWHRYYFFZKG-VWLOTQADSA-N 470.654 5.542 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 224508477 VPWHPYZOHLSBHF-HXUWFJFHSA-N 471.425 5.309 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1COc1ccccc1C(C)(C)C 224510255 CEWAGLUCHBAJDP-UHFFFAOYSA-N 451.994 7.176 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)O)o1 224581911 CSMWFAJELIWZFG-BJKOFHAPSA-N 471.538 5.226 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccc4ccccc4c3)c2)cc1 224647140 FVVVNXBENUNHOM-UHFFFAOYSA-N 497.591 7.027 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)cc1 224666533 BVOVMAINYRDACQ-OAQYLSRUSA-N 458.668 5.722 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccccc2Cl)S(C)(=O)=O)cc1 224670277 HIUMZJBSOVJQEG-UHFFFAOYSA-N 451.032 5.251 0 40 JKAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccc(C)cc2)cc1 224722049 CXPXKSBAIWDPGI-IZZNHLLZSA-N 454.599 6.181 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3C)cc2)cc1 224746321 OHKXANICCYADIR-DQEYMECFSA-N 456.571 5.398 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224929914 QRMXCGQNLVYFFC-HHHXNRCGSA-N 477.048 5.664 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224940639 WZAKNMHHNAJAKL-QFIPXVFZSA-N 465.421 5.124 0 40 JKAB CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 225032401 OAXWVECWWDUNMF-HSZRJFAPSA-N 471.439 5.248 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 225249408 GJCYASALGJFKDH-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 225281479 XAYOACUPHJLAKN-CABCVRRESA-N 455.813 5.521 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 225315344 XYQZPKLEKBVQBR-IRXDYDNUSA-N 467.462 5.808 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 225327674 ZHQPBDAZLSZXAE-QFIPXVFZSA-N 479.448 5.631 0 40 JKAB C[C@@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C1 225551352 ZUQHLWFFGATMPJ-JOCHJYFZSA-N 469.069 6.681 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225593295 MBTYXEDJQIXMSL-OAHLLOKOSA-N 471.425 5.308 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1sc2nc(C(F)(F)F)c3c(c2c1N)CCCC3 257173499 PDUVASGZPAQYKP-UHFFFAOYSA-N 455.889 5.690 0 40 JKAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(-c2cccc(Cl)c2)n1 257217232 CYDLYTWJEQOXTL-UHFFFAOYSA-N 481.379 6.929 0 40 JKAB Cc1ccccc1CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)cc1)O2 257271394 MYDAMGJWPHPHST-GDLZYMKVSA-N 492.015 5.283 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](OC(=O)c2ccccc2)C[C@@H]1CC3 257350539 YGRUIHLNVGMTQY-DHXZUKQXSA-N 490.772 9.398 0 40 JKAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2Cl)CC1 408554624 CVZYPUAPLRORMA-UHFFFAOYSA-N 491.824 5.085 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl 408562356 PAXLAPRSSSEPAC-UHFFFAOYSA-N 490.984 5.729 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(C)c(C)c3)cc3cc(Cl)ccc32)c(C)c1 408578631 LDHFDBCBMKTOSZ-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc3c(c2)c2ccccc2n3CC)ccc1OC 408588840 ZKSJOHBARNCEMT-UHFFFAOYSA-N 467.547 5.192 0 40 JKAB O=C(NN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)c1ccc(Cl)cc1Cl 408650287 MGGCRXQKOVLQDG-UHFFFAOYSA-N 472.926 5.548 0 40 JKAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1 408669712 YKMQQLYHLYLOAF-RQBNJVACSA-N 497.588 5.117 0 40 JKAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408680505 ZOLHXCRJZTYHOF-UHFFFAOYSA-N 456.851 6.408 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)Nc4ccc5c(c4)oc4ccccc45)CC3=O)cc2)cc1C 408680758 GJSKOGILCILNIT-NRFANRHFSA-N 490.559 6.987 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccccc2)C(=O)c2ccc(Br)cc2)cc1 408681648 HYQKVZRSOVFDTJ-JOCHJYFZSA-N 471.372 5.056 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)cc3)nn2-c2ccc(Br)cc2)c1 408693836 FSCXCQXJWZLVRK-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1C 408694473 IDUAMXLGJGFLIQ-GOSISDBHSA-N 472.994 5.472 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)nc2-c2ccc(Br)cc2)cc1C 408695348 QAIYTZAZRNJTEZ-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408696619 BFJXHXITUNARJU-UHFFFAOYSA-N 477.326 6.786 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408699784 WFTSUZUDTJYIBX-UHFFFAOYSA-N 457.292 5.641 0 40 JKAB Cc1ccc(C)c(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@H](c4ccccc4)[C@@H]3C2=O)c1 408731314 JRQRVOWGGSFFEH-KULMNKMISA-N 499.566 5.978 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S1 408808558 JJJPHINWELBLOG-UHFFFAOYSA-N 474.345 6.023 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1I 408872256 BZSXAGSEMJNHKP-YVLHZVERSA-N 499.757 5.580 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)N1c1ccccc1 409013864 NWMYAVFIKPVLRP-UDWIEESQSA-N 473.743 6.323 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1C 409099452 SNZCJLWNPZIZOF-UHFFFAOYSA-N 456.615 5.823 0 40 JKAB CCc1ccc(NCc2cc(Br)ccc2OCc2ccc(Br)cc2)cc1 409115598 MXEOLMGXTRKJAP-UHFFFAOYSA-N 475.224 6.965 0 40 JKAB Cc1cccc(Cn2cc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)c3ccccc32)c1 409145834 SAXZBXWHYLQQKO-OVVQPSECSA-N 466.606 6.667 0 40 JKAB Clc1ccc(OCc2ccc(Br)cc2)c(CNc2ccc(Cl)c(Cl)c2)c1 409204810 JSBXYJOQHBPLSO-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB Cc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)cc1C 409204983 DYFQFMXUMVRPEH-UHFFFAOYSA-N 475.013 7.349 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C(=O)N1CCc1ccccc1 409209147 GIIYDWCKMMYKTE-HZHRSRAPSA-N 467.949 6.337 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1ccccc1 409220396 YRLDYMZLFIIOJK-BUVRLJJBSA-N 459.523 5.193 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cn(Cc4cccc5ccccc45)c4ccccc34)C2=O)cc1 409235566 CHKGVYMOXMGDJC-OGLMXYFKSA-N 471.560 6.244 0 40 JKAB CCCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O 409246602 JKCVZBKAEHUFTC-UDWIEESQSA-N 453.951 5.380 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1 409369914 HMWGHAFZLXWCSE-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2C)c1 409380548 GRIZZXYCTVXQDH-UHFFFAOYSA-N 472.566 6.149 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccc3ccncc3c1)C2)C1(Cc2ccccc2)CCOCC1 585262004 QSWNDVNPJWFRTH-NSOVKSMOSA-N 454.614 5.586 0 40 JKAB CCCOc1ccccc1-c1ccc(C(=O)Nc2cc(C(=O)O)ccc2OCC(C)C)c(CC)c1 585265282 GGWWYBQLHCPYHA-UHFFFAOYSA-N 475.585 6.690 0 40 JKAB O=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1cc3ccccc3[nH]1)CC2 643558076 ICADAXVVNDMRFP-UHFFFAOYSA-N 494.035 5.817 0 40 JKAB CN1CCCCCCN(C(=O)c2ccc3nc[nH]c3c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582342 TYXSDNXFMZZZHX-RSXGOPAZSA-N 474.605 5.041 0 40 JKAB Cc1ccc(CN2CCCCCCCN(C(=O)C(C)C)c3ccc(C(=O)O)cc3C2)c(C)c1 643583081 PQZZDSSFNHHPEX-UHFFFAOYSA-N 450.623 5.957 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1)NCc1ccccc1 624754 PQKAPGXTWNQESS-UHFFFAOYSA-N 451.548 5.096 0 40 JKAB O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 647439 NRCZAZKIAPHUMK-TZIWHRDSSA-N 484.457 5.180 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)N(c1ccccc1)c1ccccc1 649886 DCCDBHHZFXRSPW-UHFFFAOYSA-N 471.611 5.675 0 40 JKAB O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1ccc(-c2ccc(Br)cc2)o1 678928 HSBIXMJXIMMKLM-UHFFFAOYSA-N 453.720 5.628 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)sc2c1CC[C@H](C)C2 723992 WTWYXPMYJDRFEP-AWEZNQCLSA-N 494.642 5.285 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=S)Nc2ccc(F)cc2)cc1 884055 QQJXAZUEXQAKQY-UHFFFAOYSA-N 461.562 5.383 0 40 JKAB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)Nc1ccccc1 888352 VPOGYEMJVATRFN-QGZVFWFLSA-N 464.978 5.619 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cccc(C)c2[nH]c1=O 894915 XPNNMHCUXHGBQX-UHFFFAOYSA-N 471.626 5.807 0 40 JKAB COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(OCc4ccccc4)c(OC)c3)n2)cc1 938664 DNLSBPKGNPNYBX-OQLLNIDSSA-N 472.566 6.058 0 40 JKAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 996407 FQVPBOQJLBQBID-HHHXNRCGSA-N 494.591 5.521 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)Nc2cccc(C)c2)cc1 1224666 LDBFHUDBMUALGC-UHFFFAOYSA-N 473.598 5.253 0 40 JKAB CCCCOC(=O)Oc1ccc2c(=O)c(Oc3ccc(OC)cc3)c(C(F)(F)F)oc2c1 1807447 BISKJFYBJZMAHW-UHFFFAOYSA-N 452.381 5.928 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCOc1ccccc1Br 1857574 VZVQXAGKIRKEDB-UHFFFAOYSA-N 483.793 6.339 0 40 JKAB Cc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)s1 2106435 ONMZCVLKPWKYSW-UHFFFAOYSA-N 452.626 5.671 0 40 JKAB CCCCCSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCC1)Cc1ccccc1-2 2220410 YBQJVFGILWSACR-UHFFFAOYSA-N 458.671 6.803 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)c(F)c2)cc1OC 2224363 NNUIZEJUBGXWEP-LOSJGSFVSA-N 490.922 5.301 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 2228910 PURCQXSGKKVQMG-UHFFFAOYSA-N 486.380 6.245 0 40 JKAB O=C1/C(=C\c2ccc(Br)cc2)N=C(c2cccc(Br)c2)N1Nc1ccccc1 2269717 UKZKKNDSHMDOFB-DEDYPNTBSA-N 497.190 5.869 0 40 JKAB Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)C(c1ccccc1)c1ccccc1 2332453 UZUQBLQBBKSTJI-UHFFFAOYSA-N 473.688 7.928 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)cc1 2359548 DPKINXMYAILNJO-UHFFFAOYSA-N 498.992 5.281 0 40 JKAB CCOc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccccc2)cc1 2449360 LUGVGUXWANVBKF-UHFFFAOYSA-N 456.398 6.932 0 40 JKAB COc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCC(C)CC2)cc1OC 2546472 JEUHAKWBUWNNHN-AREMUKBSSA-N 478.658 6.456 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1Cl 2593679 RIICJRNEOCOHCF-UHFFFAOYSA-N 471.932 5.485 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc3ccc(C)cc3c2N2CCN(c3ccccc3)CC2)cc1 2698698 HIWCTBFRIKMYPF-UHFFFAOYSA-N 457.599 5.011 0 40 JKAB CCOc1ccc(C(=O)c2cnc3ccc(OC)cc3c2S(=O)(=O)c2ccc(C)cc2)cc1 2713706 NWFUYAIHTXAWPT-UHFFFAOYSA-N 461.539 5.014 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)c1 2720856 VSYFYUOJIGTJGG-UHFFFAOYSA-N 458.518 5.045 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)sc(C)c1C 2754422 PDNQTBVCZZLIIN-UHFFFAOYSA-N 490.423 5.418 0 40 JKAB COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1cc(OC)c(OC)c(OC)c1 2889688 JSPKZFKWBLNGPV-UHFFFAOYSA-N 455.532 5.097 0 40 JKAB O=S(=O)(Cc1cc(Sc2ccc(Cl)cc2)nc(-c2ccccc2)n1)c1ccccc1 3104484 YHPXVULZGDJSQY-UHFFFAOYSA-N 452.988 5.922 0 40 JKAB aggregator Brc1ccc(-c2cn3nc(-c4ccc(Br)cc4)n4c3c2CCCC4)cc1 3206472 NETOUJGCVRFHNA-UHFFFAOYSA-N 471.196 6.331 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)c3cc(OC)ccc3OC)n2CC(C)C)cc1 3284189 NUFUEQLHGLAQAL-UHFFFAOYSA-N 469.607 5.068 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 3295735 PYHHYJDWNUQDRB-OAHLLOKOSA-N 488.560 6.058 0 40 JKAB Brc1ccc(OCCSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1 3301250 LFYSBUSRSQCWIL-UHFFFAOYSA-N 472.433 5.989 0 40 JKAB O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1[C@@H]1CCCN(CCc2ccccc2)CC1 3785445 HQFSNUYUXXPVKL-RUZDIDTESA-N 455.577 5.396 0 40 JKAB in-man c1ccc2nc(-c3cc(-c4cnc5ccccc5n4)cc(-c4cnc5ccccc5n4)c3)cnc2c1 3844856 ZZJLJNIOKCVKPS-UHFFFAOYSA-N 462.516 6.517 0 40 JKAB biogenic CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3C)c2)c1 5948426 RIXYXKVDNREPEU-UHFFFAOYSA-N 477.586 5.172 0 40 JKAB Cc1ccc2cccc(NC(=O)c3cc(-c4cccc(Br)c4)nc4ccccc34)c2n1 8443795 WGZVXXGTSJAIBN-UHFFFAOYSA-N 468.354 6.773 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(Cl)cc2)n2nc(SCc3ccccc3)nc2N1 8591549 HNFDORKMEDYUNU-JOCHJYFZSA-N 489.004 5.546 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2c[nH]c3ccccc23)o1 8687062 AEGNAFCVMWVJIJ-MHZLTWQESA-N 473.573 5.424 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)ccc1NC(=O)c1cccs1 8835536 HGFGGKTUTLDOID-UHFFFAOYSA-N 480.398 5.443 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(-c2nc3cc(C)cc(C)c3o2)c1 8899254 WBMFYZQFEZWHQG-UHFFFAOYSA-N 475.759 7.333 0 40 JKAB COc1c2c(cc3c1[C@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)N(C)CC3)OCO2 8964508 KIIPWXWTCHRTLY-NWVWQQAFSA-N 479.661 5.980 0 40 JKAB biogenic COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)N(C)Cc2ccc(SC)cc2)cc1 8987244 RDNRMBZVGWSZRJ-GOSISDBHSA-N 463.603 5.128 0 40 JKAB Cc1nc2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccc(F)cc3)cc2s1 9009728 WJOSOJKHSDGCCU-UHFFFAOYSA-N 465.535 5.231 0 40 JKAB CCn1c(S[C@@H](C)C(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)nnc1-c1ccco1 9056520 ZLPRZRGSKAYUOW-HNAYVOBHSA-N 495.992 5.663 0 40 JKAB O=C(c1cccc2ccccc12)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 9130357 FPPHRTIOJCBVBJ-OAQYLSRUSA-N 463.530 5.068 0 40 JKAB CC(=O)c1ccc(-n2c(SCc3cn4cc(Cl)ccc4n3)nc3ccccc3c2=O)cc1 9141610 HKVKNRRXYAWXNB-UHFFFAOYSA-N 460.946 5.182 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Oc2ccc(Br)cc2)cc1 9155526 VMKNKDQCKMGPEV-UHFFFAOYSA-N 496.386 5.946 0 40 JKAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCC[C@H]1c1nc2ccccc2s1 9157187 LQBDXXFTWJKVLX-NRFANRHFSA-N 463.584 5.074 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccccc1)c1cc(Cl)ccc1Cl 9158431 RIBBNQNYOBKLRZ-UHFFFAOYSA-N 459.358 5.350 0 40 JKAB COc1ccc([C@H]2CC(c3cc(Cl)ccc3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1 9159054 WBFMLUYAOHBMTB-AJQOZTQRSA-N 474.944 5.665 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4ccccc4C)no3)nnc2-c2ccncc2)cc1 9184980 YJNYWOIZJDGZCY-UHFFFAOYSA-N 470.558 5.379 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3nc4c(cc3c(=O)n2-c2cccc(Cl)c2)CCCC4)c1 9190413 XCRLIWPEXILBDD-UHFFFAOYSA-N 491.016 5.352 0 40 JKAB CC(C)c1ccc(NC(=O)Cn2c(=O)c(CNc3ccccc3)cc3cc4c(cc32)OCCO4)cc1 9225097 DYHXAVUIEGMEGV-UHFFFAOYSA-N 483.568 5.147 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@H]2C)c(C)n1-c1nccs1 9254571 KACGRZASDQWNLM-IERDGZPVSA-N 492.674 5.930 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 9283786 AJQRMDMIYDCFDE-UHFFFAOYSA-N 466.588 5.092 0 40 JKAB COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1CSc1ccccn1 9334979 NKYARRSVNCKYIZ-SANMLTNESA-N 488.012 6.807 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(C(C)C)cc1 9344840 YRTXVWIHBNRDPJ-RRPNLBNLSA-N 480.637 6.992 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 9346335 DLMAWDOBBYYXGS-ZLNRFVROSA-N 482.458 5.155 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)cc1 9408971 OJAGWPLIILKPGC-JIPXPUAJSA-N 475.589 5.466 0 40 JKAB Cc1cc(C)c2c(CC(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)coc2c1 9430874 BCRDKXURCVMLBK-SFHVURJKSA-N 466.603 5.080 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4ccccc4)nc13)O2 9447115 NMEVPTRIGOXQJB-QFIPXVFZSA-N 491.942 5.620 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)n2)c(C)c1 9513060 QOAOSGYYKNDZNH-UHFFFAOYSA-N 480.571 5.245 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCCCc1nc2ccccc2s1 9584760 ZUYCUCVTGDDBCW-QFIPXVFZSA-N 478.017 5.560 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](Sc1nnc2n1CCCCC2)c1ccccc1 9672032 SWWXEEYGJRWMGH-IBGZPJMESA-N 480.943 6.149 0 40 JKAB O=c1cc(CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccc(Br)cn12 9711953 YPGQUVPAGXHIBQ-UHFFFAOYSA-N 466.179 5.107 0 40 JKAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cccc(NC(=O)c2cccs2)c1 9712545 TYEBOLMLAFITET-UHFFFAOYSA-N 457.559 5.238 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1c2ccccc2OC[C@H]1c1ccccc1 9814357 YKKFMUOFBPWVFD-FQEVSTJZSA-N 474.611 5.601 0 40 JKAB COc1ccccc1CCNC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O 11867417 YGLYRKVAOWMZGC-UHFFFAOYSA-N 475.585 5.754 0 40 JKAB COc1ccc(OC)c2c1[C@@H]1CCCC[C@@H]1O[C@@H]2c1cccc(NC(=O)[C@@]2(C)CC2(Cl)Cl)c1 12402161 WGDMZWOWVWTFKZ-IUPPTMKVSA-N 490.427 6.372 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)Cn1nc([C@@H](C)N(C)C)n(-c2ccc(F)cc2)c1=S 12553603 WSEKAOIJNLNYJY-CVEARBPZSA-N 470.643 5.425 0 40 JKAB Cc1cc(C(=O)COC(=O)Cc2ccc(Cl)c(Cl)c2)c(C)n1C[C@@H]1COc2ccccc2O1 12638154 HLEJTTGARACFRU-GOSISDBHSA-N 488.367 5.220 0 40 JKAB CC(C)(C)[P@@](=NC(=S)Nc1ccc(Br)cc1)(c1ccccc1)N1CCOCC1 12648334 ASEHLWPZLGPYQL-HHHXNRCGSA-N 480.412 5.718 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](C(C)C)N1C(SCc1ccccc1C(F)(F)F)=N2 12856258 WAAQRFHSHOASOL-IBGZPJMESA-N 477.508 5.271 0 40 JKAB COCc1c(C(=O)OCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)sc2cccc(F)c12 12873789 LSDOIJCRLAIXBK-KRWDZBQOSA-N 498.557 5.376 0 40 JKAB C[C@H](NC(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C)c1cc2ccccc2o1 12973972 SWTMGHUNCOZKTL-INIZCTEOSA-N 453.560 5.174 0 40 JKAB CC(C)C(=O)N1CCC[C@H](C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1 13001813 HTZZTOPVKHKSEO-NRFANRHFSA-N 479.024 5.046 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3c(NC(C)=O)sc(C)c3C)ccc21 13145434 PKCBRVADTYXGPQ-UHFFFAOYSA-N 463.559 5.247 0 40 JKAB COc1ccc(NC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)cc1OC 13365541 GLOFQLSSBXQJLT-NRFANRHFSA-N 464.909 5.318 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495837 DVHLVSRPHAIJDX-VWLOTQADSA-N 486.664 5.473 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(Cl)c2)c1 13497962 XIVGCNAMJVIESX-VWLOTQADSA-N 483.033 5.786 0 40 JKAB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o1)n2CCC 13526368 DGFGTSPSDHKSCH-UHFFFAOYSA-N 494.901 5.696 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccncc4)nc13)O2 13557569 UFOHOSOVLHCBNN-JOCHJYFZSA-N 491.942 5.620 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13682596 KGHDYISYZWTJAB-CQSZACIVSA-N 475.825 5.136 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1 13686776 WJEKUXMDAKBUCN-LJQANCHMSA-N 465.578 7.012 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2ccc(C3SCCS3)cc2)c1 14998550 VYJMEGUHJWKEDX-UHFFFAOYSA-N 494.704 5.235 0 40 JKAB O=C(NCc1ccccc1)c1cccc(Oc2ncnc3scc(-c4ccc(F)cc4)c23)c1 15346133 XGSWAQZGEXHHTM-UHFFFAOYSA-N 455.514 6.220 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)c(Cl)cc12 16042812 XMDIAJCOOMYYMM-RBZFPXEDSA-N 451.947 5.244 0 40 JKAB biogenic Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)o2)cc1Cl 16313071 WJBKLCVMJZQULX-RMKNXTFCSA-N 457.357 6.050 0 40 JKAB O=c1nc(/C=C/c2cccc(Br)c2)cc(/C=C/c2cccc(Br)c2)[nH]1 16386102 BOHUXFKBQGVRSZ-FIFLTTCUSA-N 458.153 5.636 0 40 JKAB Clc1ccc([C@H]2[C@@H](c3ccccc3)N[C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 16478153 RWHGNXSPUOHXDW-DSPMFFIESA-N 484.042 8.476 0 40 JKAB CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2c(-c3ccc(C)cc3)csc2c1=O 16846216 XDJDDKMHFOYWNQ-UHFFFAOYSA-N 495.626 5.201 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2c[nH]c3ccccc23)c1 16960634 CGBDLOLKMJBWTH-UHFFFAOYSA-N 489.988 5.808 0 40 JKAB Cc1cc(C)cc(-n2c(SCc3ccc(Br)cc3)nc3c([nH]c4ccccc43)c2=O)c1 17011008 ZYNXSJXWTTXBGU-UHFFFAOYSA-N 490.426 6.539 0 40 JKAB O=C(COc1cccc2ccc(N3CCC(Cc4ccccc4)CC3)nc12)NCc1ccccc1 17178726 QXRBKOGSABOFMR-UHFFFAOYSA-N 465.597 5.389 0 40 JKAB CCOC(=O)c1ccc(NC(=O)[C@H](Sc2nc3cc(Cl)ccc3s2)c2ccccc2)cc1 19926719 AOIXFKLQQHSIPG-OAQYLSRUSA-N 483.014 6.599 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(C(C)(C)C)cc3)o2)nnc1-c1cc(OC)cc(OC)c1 19928889 GAJLBEUIZWMKLB-UHFFFAOYSA-N 479.606 5.622 0 40 JKAB COc1ccc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1-c1ccc(CO)o1 20140287 NBPJVOXWJHBGCC-UHFFFAOYSA-N 457.404 5.979 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449560 YRYKIGVQZFKMOE-ZDUSSCGKSA-N 479.360 5.525 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](CC(C)C)c3ccccc3)c(Cl)c2)cc1 20462163 UJJKUODDFUANEX-XMMPIXPASA-N 471.022 5.966 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2Cl)CC1 20528398 XPBDKQOZTAJWMO-UHFFFAOYSA-N 468.812 5.594 0 40 JKAB CCCCCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nc2ccc(Br)cc2c1=O 21284877 ZGHVNYACUUPTFY-CQSZACIVSA-N 499.434 5.439 0 40 JKAB CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(CCc2c[nH]c3ccccc23)C1 21539983 HUQNSGZPOMTCLQ-UHFFFAOYSA-N 454.526 5.947 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431948 ZUXOEESGBLJMKS-DEOSSOPVSA-N 471.022 5.420 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2C)cc1 22563206 IQACXDNOISSDJI-IBGZPJMESA-N 456.586 7.458 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2s1 22819835 YTZSULBROYVGNI-UHFFFAOYSA-N 499.017 6.075 0 40 JKAB CCc1cccc2sc(N(C[C@H]3CCCO3)C(=O)c3c(-c4ccccc4Cl)noc3C)nc12 22889730 GDUCQVAOFZFLHR-QGZVFWFLSA-N 482.005 6.301 0 40 JKAB CC(C)N1CCc2c(sc(NC(=O)c3cc4ccccc4o3)c2-c2nc3ccccc3s2)C1 23109505 FJMFZNQNPPTLBL-UHFFFAOYSA-N 473.623 6.790 0 40 JKAB C[C@@H](c1nnc(S[C@H](C)c2nnc(-c3ccccc3)o2)n1-c1ccc(F)cc1)N1CCCCC1 26053561 JBZCSSCULROSFK-ZWKOTPCHSA-N 478.597 5.857 0 40 JKAB C[C@@H](OC(=O)c1ccccc1OCc1ccccc1)C(=O)Nc1ccc(Br)cc1 32766803 VAHFQBSRXWUMAF-MRXNPFEDSA-N 454.320 5.212 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)cc1 33000608 SGVSVSFWHQRABI-UHFFFAOYSA-N 481.574 5.817 0 40 JKAB COc1cc(/C=C2/C(=O)N(c3ccccc3C)C(=O)c3ccccc32)cc(Br)c1O 33039489 LPOISYBLGSTVSS-WOJGMQOQSA-N 464.315 5.199 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 35088331 IZXFIYNWGBUOEA-FQEVSTJZSA-N 477.461 6.333 0 40 JKAB COc1cc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F 35982239 XZKODYJGBRLCAU-BWOZMDNWSA-N 472.572 6.183 0 40 JKAB CCN(c1ccc2sc(C(=O)NC3CCCCC3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073635 CYWAKTCTDXORHX-UHFFFAOYSA-N 472.632 5.188 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1cccc2c(Cl)cccc12 57316607 FNBAGXBMHKENJQ-UHFFFAOYSA-N 499.817 6.320 0 40 JKAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(C(F)(F)F)cc4)ccn3n2)cc1 67261009 QEXHWILIAMQDGE-UHFFFAOYSA-N 482.506 5.012 0 40 JKAB COc1ccccc1OCCN1C(=O)[C@@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21 68713369 WRHFOSWPQQYUGE-WJOKGBTCSA-N 493.559 5.248 0 40 JKAB CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1C(=O)OCc1ccccc1 72215219 STBLLXQWUSPYDG-KNQAVFIVSA-N 453.583 6.095 0 40 JKAB O=C(CNC(=O)c1c(F)cccc1Cl)Nc1ccc(Oc2cccc(F)c2)c2ccncc12 72271348 BTJGIMRITFZSDT-UHFFFAOYSA-N 467.859 5.327 0 40 JKAB C[C@@]12Oc3ccc(Cl)cc3[C@@H](NC(=O)N1C1CCCCC1)[C@@H]2C(=O)Nc1ccc(Cl)cc1 72333220 ZEJILYCWBVYOMB-LGVFNWMJSA-N 474.388 5.756 0 40 JKAB O=C(NCCc1ccccc1)c1nc2n(c1Cl)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 85427972 IDQNNRYBPCFIIU-HIFRSBDPSA-N 454.905 5.231 0 40 JKAB CN(C)CCCC1(CCCN(C)C)c2cc(Br)ccc2-c2ccc(Br)cc21 95830644 RJIWYGUYDXBQCJ-UHFFFAOYSA-N 494.315 6.162 0 40 JKAB in-vitro COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccc(Cl)cc1 100032665 FVPFNADCVYTUNI-WCYRKSIYSA-N 491.975 5.600 0 40 JKAB COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C1=O 100081780 JEVRMEYXWUTABV-JJUMQRNRSA-N 475.544 5.321 0 40 JKAB Cc1cc(C)cc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)c1 101353284 IXJASELLCCQQHR-FXSPECFOSA-N 461.949 5.591 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=O)N(c4ccc(C)c(Cl)c4)[C@@]2(C)Oc2ccccc23)c(C)c1 101353307 MBIVSKSVXCTJTJ-DPZBCOQUSA-N 475.976 5.900 0 40 JKAB CCOc1ccccc1NC(=O)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 102915464 OJOOTGVNBJKFNB-LEAFIULHSA-N 493.515 5.157 0 40 JKAB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 103115602 UXWDHXJPWLTRDR-SXZCNJETSA-N 458.558 5.556 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 105365466 XFGCWXJSPYRAAG-UCHQZINUSA-N 484.765 7.808 0 40 JKAB Cc1ccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1Cl 106971068 MLHNEHCOIVXSML-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 166219115 JLQLKHDOMMQWRB-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C\c1ccc(-c2cccc(F)c2)cn1 204073689 ZBGXUVOIWDMMJE-QSTBRETDSA-N 492.591 5.630 0 40 JKAB fda Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccc(Cl)cc3)ccc2C)c(C)c1 216316969 CKHWUTCCLQFFTI-UHFFFAOYSA-N 456.995 5.338 0 40 JKAB C[C@@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)c1cc(Br)ccc1F 217512506 ACHLOVZEXMQSIF-DEOSSOPVSA-N 484.321 5.427 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 222715100 ILKWZWIFDYGGJR-HHHXNRCGSA-N 492.660 5.720 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 222724017 SUZRCKGHSVPUSP-VWLOTQADSA-N 483.439 5.621 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 222859689 IUXULNXTPJIRDO-LJQANCHMSA-N 451.010 5.758 0 40 JKAB O=C(NCc1ccc(Cl)cc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223062968 PSBQDSKKOAWESE-LJAQVGFWSA-N 497.038 5.839 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 223222650 SZHLEACVOSBSBL-HHHXNRCGSA-N 486.656 5.448 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223244688 JHGQKYAWBIJBST-PKTZIBPZSA-N 455.027 5.228 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 223327080 ZLRSDCAVHQRHFV-GOSISDBHSA-N 462.204 5.396 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 223346419 HCZOXOTYHXBMGX-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 223373631 HTCRZODNCCEUIK-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n(-c2cccc(Cl)c2)c1C 223524527 UDZDWSKQKZJHTA-IZZNHLLZSA-N 488.060 6.019 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 223542503 ZRCOBCDOCZPGMX-HFZDXXHNSA-N 495.088 5.987 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1C 223596501 ODAPJSRGLPZGDY-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223627818 IDYOWPFHLVSUIK-FNZWTVRRSA-N 497.466 6.091 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223805650 ZETXFMKJOIHIPU-OAQYLSRUSA-N 450.623 5.147 0 40 JKAB C[C@H]1C[C@H](C)CN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)cn2)C1 223978966 DTEWMYWSDRCLGS-OALUTQOASA-N 457.087 6.016 0 40 JKAB Cc1cc(C(=O)Nc2nnc(SCc3ccccc3)s2)ccc1NS(=O)(=O)c1ccccc1 224146462 YBELXXQISNQHON-UHFFFAOYSA-N 496.639 5.192 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1c1ccccc1 224179986 CEVBNIDDMXGCBK-GOTSBHOMSA-N 464.015 6.656 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)c1 224249125 BADZGBVXTVBXLD-BJKOFHAPSA-N 480.420 7.134 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1C 224283956 HNCVZOVYQPYRTJ-CLJLJLNGSA-N 474.029 7.097 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224350088 BRZBAYKNSCNKGZ-CQSZACIVSA-N 490.258 6.032 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccccc1C 224378817 LHCPDUKDKKEPPS-UHFFFAOYSA-N 453.538 7.017 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COCc1ccccc1 224752917 APXIOONCPCUTDP-UHFFFAOYSA-N 463.883 6.727 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)cc1C 224752955 SCXXNHNDRSAXHR-LJQANCHMSA-N 471.439 5.085 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224761625 MVVMFGQXKZZXFL-HXUWFJFHSA-N 473.082 5.997 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 224765241 XALLTHIBAFBVMR-MUUNZHRXSA-N 486.681 5.868 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 224816246 ALPSEMYNXSZPNV-GOSISDBHSA-N 477.045 5.579 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 224835838 WCZMCWREMIBCSR-KRWDZBQOSA-N 451.394 5.096 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 225006036 ZTSVMBWNKIYYCU-VWLOTQADSA-N 452.664 5.734 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 225218042 YPSYXTBMJKMKRH-QHCPKHFHSA-N 462.968 5.417 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 225306909 UDZFODZSBAGULG-DLBZAZTESA-N 495.447 5.275 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 225529591 HHVLKUYVBDKJFT-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1 225656193 IXANZPVRXSJWFC-ULURBUQBSA-N 450.538 5.573 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 225749314 RKJQGNJVUXEHFY-JPYJTQIMSA-N 463.449 5.875 0 40 JKAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)Nc1ccc(Cl)c(C(F)(F)F)c1 225819352 YJABYFXWPICQIH-UHFFFAOYSA-N 474.664 5.743 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1 225984779 XASYHYWYWNATFY-UHFFFAOYSA-N 498.648 5.592 0 40 JKAB COc1ccc(Cl)cc1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 225987733 CWGSYVVEEPBWSJ-UHFFFAOYSA-N 479.385 5.008 0 40 JKAB CCc1cc(Br)cc(CC)c1NC(=O)c1cc2cc(N(C)S(C)(=O)=O)ccc2s1 226090908 OAOKGJDKPCGVCB-UHFFFAOYSA-N 495.464 5.437 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc(OC(=O)c5ccc(Cl)cc5)cc4)Oc4ccccc4[C@H]3C2)cc1 245241669 MJBQTEXHCHEOMD-PXJZQJOASA-N 494.978 7.110 0 40 JKAB COc1cccc2c1O[C@@](C)(CCC=C(C)C)[C@H]1C[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21 257258664 KVAIAEFXWTXRHO-JTYLAUQMSA-N 471.638 6.296 0 40 JKAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257274385 NKVGVOSBVGUHJF-QHCPKHFHSA-N 455.533 5.410 0 40 JKAB CCOc1ccccc1CN(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1C(=O)O 257301766 RZVZXOPVKFLJOY-UHFFFAOYSA-N 461.558 5.515 0 40 JKAB COc1cc(CNc2ccc(Br)cc2C)ccc1OCc1ccc(Cl)cc1Cl 408610083 NMJWEVGABGJOCW-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1NC(=O)c1ccc(Cl)cc1 408618424 GHKXRCYBYAUSPO-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccccc2)c(Br)c1)Sc1nc2ccccc2[nH]1 408632702 HDDNUYYXGLRJAU-BKUYFWCQSA-N 481.371 6.122 0 40 JKAB C[C@@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC[C@@H](C)C[C@H]2C1=O 408653832 PZIXATLGYRSPOY-HCCHORAYSA-N 487.383 5.043 0 40 JKAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1=O 408661810 OMZOPDMKVZWZAD-QFIPXVFZSA-N 486.568 5.139 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(C)c2)cc1C 408674851 KBAHTXXJACTYRI-UHFFFAOYSA-N 492.519 5.449 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2ccc(Cl)cc2)c1 408696757 BQFOKWWYPHMTGW-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2cc(C)ccc2C)cc1 408697360 GPWLRUIPNLFAQW-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)s2)cc1 408722972 OXLSQRLNQIEUCK-UHFFFAOYSA-N 488.609 6.926 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)S2)cc1 408781674 CTYRIFSDLPMYNI-PLQXQRLBSA-N 485.436 6.734 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)ccc3OCc3ccccc3)S2)cc1 408781952 DUNKFWXAYKLEGM-GJFKPFFXSA-N 495.442 6.190 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S1 408817111 VFKSOGFPJJOTTD-UHFFFAOYSA-N 464.781 6.978 0 40 JKAB O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1sc2ccccc2c1Cl 408953310 XLJSQNNWVBISBD-UHFFFAOYSA-N 459.354 6.078 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OC(C)C 409168512 LVQJCXJUSQZWNU-UDWIEESQSA-N 476.392 5.872 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 409169710 YMSLMLFDSLFVQM-KGVSQERTSA-N 465.333 5.585 0 40 JKAB O=C(NCCSCc1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409180793 VSDXNTRLZUVVEJ-NSNMTAISSA-N 468.666 6.646 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1cc(C)ccc1OC 409389842 PFVANGIQBPFQMK-UHFFFAOYSA-N 480.630 5.325 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C)ccc2Cl)c(C)c1 409411635 YFZDWUCYKDVSPD-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC[C@@H](Cc4ccnc5ccccc45)C3)c2C)cc1 585293916 BQGXCPSBSAOLIJ-QFIPXVFZSA-N 450.582 6.314 0 40 JKAB O=S(=O)(c1ccc2cccc3c2c1CC3)N1CCS[C@@H]1c1ccc(Cl)cc1Cl 644326 XJTMKCXONMHFCY-OAQYLSRUSA-N 450.412 5.682 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)N[C@H](C)c2ccccc2)cc1 884273 GCLUGJVSENHARB-OAQYLSRUSA-N 485.653 5.791 0 40 JKAB O=C(CSc1nnc(COc2cccc3ccccc23)n1-c1ccccc1)Nc1ccccc1 907505 QPQMYGPJZSTOMZ-UHFFFAOYSA-N 466.566 5.730 0 40 JKAB COc1ccc(-n2c(CNc3ccccc3Cl)nnc2SCC(=O)Nc2ccccc2)cc1 917360 ZRYCWMINWNPKKQ-UHFFFAOYSA-N 479.993 5.272 0 40 JKAB O=C1C2=C(C(c3ccccc3)=NCCN2)[C@@H](c2ccc(F)cc2)N1c1cccc(C(F)(F)F)c1 1065259 KQXGLJJFXPVKCC-XMMPIXPASA-N 465.450 5.279 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccccc2)cc1OC 1224393 FCKYJJNWUUBHKT-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 1787532 GHBGBRYLXSYYBV-SFHVURJKSA-N 479.690 6.495 0 40 JKAB CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 1916420 RVEUGGICJUOVSG-UHFFFAOYSA-N 463.372 6.027 0 40 JKAB CCOc1cc(C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccccc2OC)cc(OCC)c1OCC 2103475 UPMJQMWLDRYCIQ-HTVKSSQMSA-N 497.632 5.400 0 40 JKAB biogenic COc1cc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(C)cc2)N2N=CNC2=N3)cc(OC)c1OC 2231992 RVVAQCYQICJDNW-SXOMAYOGSA-N 496.567 5.133 0 40 JKAB CSc1nc(SCc2ccc(Cl)cc2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2251365 FNYKWIADIFPYPU-UHFFFAOYSA-N 472.104 7.519 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2ccccc2)cc1 2257645 QWOPJXVGPRITHG-RPWUZVMVSA-N 454.555 5.190 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2-c2ccc(Cl)cc2)c1 2445823 UZCGRBONKBAEJJ-UHFFFAOYSA-N 477.033 6.750 0 40 JKAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1sc2c(c1C(N)=O)CCC2 2644151 ZZZQAOQSARWQPK-INIZCTEOSA-N 459.921 5.083 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(CC(C)C)cc1 2759190 ZXQJHUDEFZFWLW-WOJBJXKFSA-N 469.603 5.704 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3273599 LEIVQGXAZXYLIL-MUUNZHRXSA-N 497.572 5.219 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)c1c[nH]c2ccccc12 3278970 BAEBJVFBYOADDK-ZHACJKMWSA-N 468.340 5.467 0 40 JKAB O=C(CCC1CCCCC1)Nc1cc(Cl)ccc1Oc1ccc(C(=O)c2ccccc2)cc1 3330409 ATPSCYYLVKMFAX-UHFFFAOYSA-N 461.989 7.662 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1c2ccccc2Sc2ccccc21 3338406 VHIORHQMVBVBDO-UHFFFAOYSA-N 474.586 6.341 0 40 JKAB CC[C@@H]1CCc2sc(-c3nnc(SCCSc4cc(Cl)ccc4Cl)n3C)cc2C1 3413855 SGKHQCSUPJGMDX-CYBMUJFWSA-N 484.543 7.250 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OCc1ccc(Cl)cc1 3666284 ZOWVSKWHRYRZAH-FYJGNVAPSA-N 468.336 6.316 0 40 JKAB CC[C@@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)cc1 6110709 JPGPAIYTIOXUPS-QGZVFWFLSA-N 462.575 5.696 0 40 JKAB Cc1ccc(-c2cc(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)nc(-c3ccccc3)c2)cc1 6151705 UHISPKVORMJPAO-UHFFFAOYSA-N 484.581 5.859 0 40 JKAB O=C(Nc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C12CC3CC(CC(C3)C1)C2 6474430 ZLGCGRPNGHDGNE-UHFFFAOYSA-N 493.050 8.377 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)c(Br)c1 8446288 AXHAYTMDCYEHRF-UHFFFAOYSA-N 493.430 5.795 0 40 JKAB CCOc1cc(-c2ccc(OC)cc2)c/c(=N\c2ccc(Nc3ccccc3)cc2)c2c(C)oc(C)c12 8463357 YPAPKLDNJUBYEE-RIHQVDFKSA-N 490.603 8.100 0 40 JKAB biogenic COc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccccc3C)no2)cc1 8612683 NUDDUKBTBOWEQU-UHFFFAOYSA-N 469.570 5.517 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)N1CCc2ccccc21 8671496 JUPSYJZFEBZUNC-QGZVFWFLSA-N 452.649 5.506 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@H](C)c3nnc(-c4cccc(Cl)c4)o3)n2C)cc1 8705334 NWTZDQQBJDCXKZ-OAHLLOKOSA-N 469.014 5.885 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](NCc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1 8744801 UVEICATVKYRAKZ-DEOSSOPVSA-N 466.965 5.370 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3cc(C)ccc3C)CC2=O)cc1 8752373 KLBUPRVUDUCXSC-QHCPKHFHSA-N 483.612 6.041 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(C)c(C)c3)CC2=O)cc1 8845019 VBPDYSNZQAHZRT-NRFANRHFSA-N 455.558 5.261 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S@](=O)c1ccc(Cl)cc1Cl 8857016 TZAZXCKKZCUUGS-GDLZYMKVSA-N 463.769 6.932 0 40 JKAB Cc1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccnc4)nc3C)nn2)cc1F 8876002 MGIDVCYMCRAAJC-UHFFFAOYSA-N 451.552 5.149 0 40 JKAB CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)[C@H](CC)c2ccccc2)cc1 8877604 DKZLLTORAAUGJN-VPUSJEBWSA-N 473.613 5.965 0 40 JKAB COc1ccc(N2C(=O)[C@@H](CSc3ccc(Br)cc3)[C@H]2c2ccccc2)cc1 8888265 HYYCRDQVBZMYOM-FCHUYYIVSA-N 454.389 5.954 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)c(Cl)c1 8901518 BCJWAFDRSWWAJS-UHFFFAOYSA-N 488.802 5.862 0 40 JKAB Cc1cc(C)c(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)c1C 8920140 VJNPIYBTUNRCIX-WJOKGBTCSA-N 463.577 6.081 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 8928292 DTLIPINPQIJIGA-NRFANRHFSA-N 498.029 5.409 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc(OC(=O)c3ccccc3)cc2)cc1C 9030437 RIQKZCZAVQNXPL-UHFFFAOYSA-N 499.588 5.867 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)N1CCN(c2ccccc2)CC1 9130816 SFHIBTHUMXJMGT-UHFFFAOYSA-N 482.053 5.155 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)cc(OCC)c1OCC 9135039 WIGRVNWSUISWCI-UHFFFAOYSA-N 476.529 5.801 0 40 JKAB Cc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccccn5)nc4c32)cc1 9232523 LAAKZUVSXMSSGR-HSZRJFAPSA-N 471.524 5.275 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)cc1 9238055 UFSFTIVHBXLXQB-SFTDATJTSA-N 461.978 5.305 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1cc(Cl)ccc1Cl 9252344 OJLFFZNVCZGGPT-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB CN(C(=S)SCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)C1CCCCC1 9329951 MQDFTEHVJQQWMK-UHFFFAOYSA-N 461.052 5.792 0 40 JKAB O=C(NCc1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc(F)cc1)c1ccccc1 9368968 UXARYWATPNMMOD-UHFFFAOYSA-N 486.494 5.648 0 40 JKAB Cc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc(Cl)c3)sc2c1 9487753 YCGSFBDEWBQIHW-NRFANRHFSA-N 458.926 6.114 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)o4)=NN32)cc1 9590863 ULDXLLGPEGVPQY-SIKLNZKXSA-N 455.377 6.315 0 40 JKAB COc1cccc(-c2nc(CC(=O)N(Cc3ccco3)Cc3cccs3)cs2)c1OC 9591450 VULBOQQQTYQADD-UHFFFAOYSA-N 454.573 5.253 0 40 JKAB CCc1ccc(-n2c(SCC(=O)N[C@@H]3CCCc4ccccc43)nnc2-c2ccncc2)cc1 9632757 XTXWLURFIBJTJQ-XMMPIXPASA-N 469.614 5.178 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nnc(Nc2ccccc2)s1 9634669 LWLUEKDUSCRIKJ-UHFFFAOYSA-N 484.525 5.057 0 40 JKAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(OC[C@H]2CCCO2)cc1 9634874 NEAIEGJVSCTOOJ-HXUWFJFHSA-N 461.539 5.231 0 40 JKAB C[C@@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC(c1ccccc1)c1ccccc1 9643530 PECLKVDGFKMGMA-CYBMUJFWSA-N 463.748 5.493 0 40 JKAB CCOc1cc(/C=C/C(=O)OCc2nnc(-c3ccccc3)o2)ccc1OCc1ccccc1 9704164 KFOCHVYEBSGCIS-JQIJEIRASA-N 456.498 5.471 0 40 JKAB CCOc1ccc(C(=O)c2cnc3ccc(F)cc3c2S(=O)(=O)c2ccc(OCC)cc2)cc1 9847575 SOGUIFZFMIGEQQ-UHFFFAOYSA-N 479.529 5.235 0 40 JKAB O=C(CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)NC1CCCCC1 9962423 PSJLSNHLZIQPHC-UHFFFAOYSA-N 495.699 5.710 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128705 QKUAGHKCDSBJIF-FQEVSTJZSA-N 483.804 5.175 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccccc12)c1ccc(-c2ccccc2)cc1 10246214 WQPWVMLQOVSEJS-UHFFFAOYSA-N 468.459 6.883 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccccc3Cl)n2CCCOC)n1 11155931 SCHVSQKEGBTFMW-UHFFFAOYSA-N 485.997 5.376 0 40 JKAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N32)cc1 11766883 USWCTGIYKDAKAX-AOYPEHQESA-N 479.536 5.472 0 40 JKAB biogenic CCCCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(OC)cc2)CC1=O 12410969 NANLPQIHDQGFRC-QHCPKHFHSA-N 483.612 5.987 0 40 JKAB COc1ccc(Nc2ccc(NC(=O)c3cc(-c4ccc(OC)cc4)nc4ccccc34)cc2)cc1 12563206 NRXZIKLCDQOWLC-UHFFFAOYSA-N 475.548 6.915 0 40 JKAB COc1cc2cc(CN(C(=O)c3ccc(Br)cc3)C3CCCCC3)c(=O)[nH]c2cc1OC 12645320 WDWPAWMIRLVZLB-UHFFFAOYSA-N 499.405 5.283 0 40 JKAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 12652158 KITPIYMOAAQKTQ-ZYTNRUGMSA-N 466.965 5.370 0 40 JKAB Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(Br)cc2)c2ccccc2)cc1Cl 12657759 VEUOMHMMORJUPG-FQEVSTJZSA-N 458.739 5.948 0 40 JKAB CC(=O)CCc1ccc(OC[C@H](O)COc2cc3ccccc3cc2C(=O)NCc2ccccc2)cc1 12929082 ILLRPDLEHSFZNL-MHZLTWQESA-N 497.591 5.110 0 40 JKAB CCOc1ccccc1NC(=O)[C@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1ccccc1OC 13059880 OIDXOZSVUJFAGE-WXVAWEFUSA-N 458.558 5.525 0 40 JKAB COc1cc2c(cc1OC)CN(Cn1nc(-c3ccccc3)n(-c3ccc(Cl)cc3)c1=S)CC2 13071217 IRCXPYGBJWPAEM-UHFFFAOYSA-N 493.032 5.757 0 40 JKAB Cc1ccc(Sc2ncccc2C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c(C)c1 13098774 OSKPRYQWYFFSEI-UHFFFAOYSA-N 469.492 5.701 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)S(=O)(=O)c2ccccc2Cl)cc1 13499215 GVVDCWFKLYRRQN-UHFFFAOYSA-N 481.017 5.498 0 40 JKAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3c(C)cc(C)cc3C)ccc2c1=O 13682304 KLZSZUCRPXDIQJ-UHFFFAOYSA-N 473.525 5.845 0 40 JKAB O=c1/c(=C/c2ccccc2Br)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 13749902 XHQLONDMSWQZET-HKWRFOASSA-N 459.368 5.400 0 40 JKAB CCCC[C@@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2ON1c1ccccc1 13776146 TUOGVVHZFULDKU-XXMUNEJQSA-N 471.395 5.344 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 14069465 WPWLRGQOYHGLAH-UHFFFAOYSA-N 476.216 6.309 0 40 JKAB Cc1cccc(C)c1-n1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)nc2ccccc2c1=O 14093015 AKEBMMUYQVZAHG-INIZCTEOSA-N 464.978 5.170 0 40 JKAB COc1ccc([C@@H](NC(=O)CN[C@H](C)c2ccc(Br)cc2)c2ccccc2)cc1 14095126 TWYOVEKATKSKIA-OSPHWJPCSA-N 453.380 5.014 0 40 JKAB COc1ccc2c(CC(=O)N(Cc3nnc(-c4ccccc4Br)o3)C(C)C)coc2c1 14113585 DFNWQDHCOFMIQZ-UHFFFAOYSA-N 484.350 5.234 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nc(-c3ccc(C)cc3)n[nH]2)cc1 14242952 VJHHPEVMPHPALI-UHFFFAOYSA-N 450.589 5.176 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)ccc1NC(=O)c1cccs1 14276047 KXPMXEHREXDYAH-UHFFFAOYSA-N 487.606 5.803 0 40 JKAB C[C@@H](SCC(=O)Nc1c(Cl)cccc1C(F)(F)F)c1nc(N)nc(Nc2ccccc2)n1 14703465 CARKFDWTKFPKHT-LLVKDONJSA-N 482.919 5.303 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15412229 DGCMDJQXKFHGIZ-UHFFFAOYSA-N 463.386 5.186 0 40 JKAB CN1CCc2c(sc(NC(=O)CCSc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1 15881860 ZOWDLWLSIASHJG-UHFFFAOYSA-N 483.659 6.273 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(Cl)c(Cl)c4)o2)N3)C1 15946377 JFGVMHBIIWVOLQ-FQEVSTJZSA-N 462.402 6.510 0 40 JKAB COc1cccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4c(C)cc(C)cc4C)nc32)c1 16840427 LEAUTSFJZVCBTI-UHFFFAOYSA-N 498.655 5.169 0 40 JKAB COc1ccc(-c2cc(O)nc(SCc3nc(-c4cc(OC)c(OC)c(OC)c4)oc3C)n2)cc1 16840822 KJQRKMPPPXCHEE-UHFFFAOYSA-N 495.557 5.139 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cccc(Br)c1 17083444 GHVMTUFSXHIUHZ-HSZRJFAPSA-N 470.750 5.110 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)N1CCCc2ccccc21 17200531 FXQHYFXWLUISCI-UHFFFAOYSA-N 483.572 5.626 0 40 JKAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N(c2ccccc2)c2ccccc2)n1 19929200 WAOAQJJWKUOKDZ-UHFFFAOYSA-N 450.951 5.591 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 20105017 RLCRPPWVBXJQRS-NRFANRHFSA-N 488.993 5.254 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1cccc(-c2cc3ccccc3oc2=O)c1 20143700 UWSLGATZOQNGNO-UHFFFAOYSA-N 471.896 6.118 0 40 JKAB CC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@@H]3C)cc2)c1 20572284 ZSBOXRRXLIYLSJ-INIZCTEOSA-N 497.617 5.367 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3n2)cc1Cl 20610879 XCMZKGZDWGFQRU-UHFFFAOYSA-N 471.344 5.370 0 40 JKAB CCOc1ccc(N2C(=O)N(Cc3ccc(C(C)(C)C)cc3)c3ccccc3S2(=O)=O)cc1 21356511 DOFDPYDAPYPNRW-UHFFFAOYSA-N 464.587 5.718 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1c(Cl)ccc2nsnc12 21595666 DBKVIPOTVDHJGJ-UXBLZVDNSA-N 475.382 5.785 0 40 JKAB COc1cc2c(cc1NC(=O)c1occc1CS(=O)(=O)c1ccccc1)oc1ccccc12 22019974 VDEDDYHTKDBNPN-UHFFFAOYSA-N 461.495 5.414 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(N4CCN(C)CC4)cc3)o2)cc1Cl 22754438 JLOAHHIEFOINSV-ZRDIBKRKSA-N 495.048 5.187 0 40 JKAB O=c1c2nc(N3CCCCC3)sc2c(-c2ccco2)nn1Cc1ccc(C(F)(F)F)cc1 23109112 OJVVROUJZMNXMH-UHFFFAOYSA-N 460.481 5.170 0 40 JKAB O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 25285248 WCKMSHNYVQQCHD-UHFFFAOYSA-N 461.414 5.089 0 40 JKAB C[C@H](Sc1nc(O)c2cnn(-c3cccc(Cl)c3)c2n1)c1nnc(-c2ccccc2)o1 26429792 GLUOFBBCURCLAZ-LBPRGKRZSA-N 450.911 5.078 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3ccccc3)s/c(=N\c3ccccc3)n2C[C@H]2CCCO2)cc1 27015900 PSCRAEHGDXSBJB-CFZMGFRKSA-N 469.610 6.189 0 40 JKAB Cc1ccccc1-n1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 27525454 ZIKMLLGNRJNKHY-UHFFFAOYSA-N 499.423 6.192 0 40 JKAB Cc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2cccc(F)c2)cc1F 32768114 OVCRKLHRKNMEPF-UHFFFAOYSA-N 454.480 5.986 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2s1)Nc1ccc(F)cc1 33018444 QSQWYCQZHFRAMU-UHFFFAOYSA-N 488.516 6.088 0 40 JKAB CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1cc(=O)c2cc(C)ccc2[nH]1 33064341 XXFUXVPYWLZFKG-UHFFFAOYSA-N 462.619 5.617 0 40 JKAB Fc1ccc(COc2ccc(C(=S)N3CCN(Cc4ccccc4)CC3)cc2Cl)cc1 33709036 HYDJWRNDBXGOBT-UHFFFAOYSA-N 454.998 5.551 0 40 JKAB Fc1ccc(Cn2nc(-c3ccc(Cl)cc3)c(Cl)c2-c2ccc(Cl)cc2)c(Cl)c1 36611535 BOVDMDXVDBLRMJ-UHFFFAOYSA-N 466.170 8.018 0 40 JKAB COc1cc(Br)cc(C)c1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 40146447 WCZCCZXBWHZADJ-UHFFFAOYSA-N 458.331 5.222 0 40 JKAB CCc1cc([C@@H](c2cccc(F)c2)N2CCN(c3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 54350366 ZTNNZTOTFJXSMS-MUUNZHRXSA-N 499.655 6.614 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5cc6ccccc6oc5=O)cc4)c3)nn12 57316971 RTZNQOMSFLWABR-UHFFFAOYSA-N 493.548 5.441 0 40 JKAB Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1 59286993 SEYPYHBPZCVKSN-QPJJXVBHSA-N 464.793 5.611 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)cc1 64985502 KCWURKMJOCHGFQ-AREMUKBSSA-N 492.641 5.703 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)c(Cl)c1 67216452 LEKLLPHOYPFZTA-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB CC(C)c1ccc(CNC(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)cc1 67260960 HYYVIMYVTIPBKY-UHFFFAOYSA-N 456.590 5.116 0 40 JKAB CC[C@@H](Sc1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1)C(=O)Nc1cccc(OC)c1 67335228 VAUXFSKLGWFWNK-OAQYLSRUSA-N 495.626 5.033 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCc3ccc(F)cc3Cl)nc3ccsc3c2=O)cc1C 67673684 KYUBSQOVSHPQQN-UHFFFAOYSA-N 488.009 5.265 0 40 JKAB CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(CO)CC[C@]21C 95933351 HVLPFRAXQYBRJO-OBAHEBALSA-N 470.694 6.414 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N1CCC[C@]2(CCCN2Cc2ccc(-c3ccccc3)cc2)C1 96214567 PYVXOAUDNWJGSL-LJAQVGFWSA-N 459.033 6.207 0 40 JKAB COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 96335923 ICAGPVWVAFTKIV-NFBKMPQASA-N 482.319 5.640 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)[C@H]2C=C[C@H]1C2 100032900 ZHCTVPMDSYPJRO-GTXVLXIYSA-N 470.183 6.316 0 40 JKAB COc1cc(-c2ccc(NC(=O)[C@@H]3C[C@@H]4CC[C@@H]3C4)c(OC)c2)ccc1NC(=O)[C@H]1C[C@@H]2CC[C@@H]1C2 102119210 YKLKDAUJNMCJJR-HSEQCXDYSA-N 488.628 6.120 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1C 102755743 WQTMRVXPDUQCJJ-DNVJHFABSA-N 467.352 5.661 0 40 JKAB CCn1c(S)nc2cc(C(=O)N(C3CC3)[C@@H](C)c3cccc(C(F)(F)F)c3)ccc2c1=O 102775274 AILXMMFCKASQRE-ZDUSSCGKSA-N 461.509 5.090 0 40 JKAB Cc1ccc(C(=O)[C@]2(C)[C@@H]3c4ccccc4OC(=O)[C@]32C(=O)Oc2ccc(Br)cc2)cc1 103020931 GKTYJXHLNRCVOJ-OUIFVKKZSA-N 491.337 5.255 0 40 JKAB O=C(/C(O)=C(\O)C(=O)N(C1CCCCC1)C1CCCCC1)N(C1CCCCC1)C1CCCCC1 104229343 OSCKBZARJGJIRG-OCEACIFDSA-N 474.686 6.302 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(Cl)cc2Cl)C1=O 106698896 UTGKEXKOANPOMG-UCQKPKSFSA-N 486.420 7.562 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c2ccccc2n1Cc1ccccc1 106755959 LONXBORZBUPKCK-JLPGSUDCSA-N 473.598 5.047 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc(-c4nc5cc(Cl)cc(Cl)c5o4)cc3)o2)cc1C 107847760 VAHKVWFFKMBHJC-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](NCc4ccccc4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 118936230 ALSFRXSQNURIJU-WKZLIWQASA-N 475.805 8.876 0 40 JKAB CC(=O)[C@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@H]3CC[C@@H]2CC12OCCO2 118939964 CSGPPACKYFYUOT-CYVQHGGVSA-N 472.754 7.666 0 40 JKAB C[C@@H](OC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 195530634 KLIQTAKNHLYQGM-UGALGDQCSA-N 495.428 5.318 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O 205760854 VWDTZZCHBZWNGZ-SRZZPIQSSA-N 468.962 5.331 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4Br)C3=O)o2)cc1 214971159 KPCCZLBFFDBTKZ-CIAFOILYSA-N 482.355 6.148 0 40 JKAB O=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 215737860 IUFWYVIKFQQTJR-OQKWZONESA-N 494.938 6.204 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 222543155 KPPRCXMNBWHTSS-SANMLTNESA-N 478.633 5.062 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 222754401 KQDWNDKUYDVSJC-OAQYLSRUSA-N 467.462 5.559 0 40 JKAB Cc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1C 222840105 OAQYRRVRKSYMSZ-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1 223127035 YGPOGBROMFOWPS-AREMUKBSSA-N 463.021 5.705 0 40 JKAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223282649 GFKJSOXOYPNAJE-SFTDATJTSA-N 459.040 5.013 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 223316565 ATFYKMAAMCANIP-NRFANRHFSA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 223317723 RZNSQQDYIBHZOV-CUBQBAPOSA-N 488.697 5.783 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 223368736 ZGAZZBARQFZSDI-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1Cl 223375602 ZZGFJSQICWBDBT-DNQXCXABSA-N 462.981 5.838 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)ccc1Cl 223550130 AGFDTNXTQBHWRG-BJKOFHAPSA-N 460.006 5.402 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C(=O)NCCC(C)C)c2ccccc2)cc1 223561655 UGGXYMIHOHFRTD-NDEPHWFRSA-N 458.602 5.170 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 223584890 RFYRLOAUSCVFMI-FQEVSTJZSA-N 487.830 6.051 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)ccc1C 223692664 ZUOVBLUZXHECFB-WNCULLNHSA-N 490.619 5.376 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223752944 UQFHRXKODVIKIT-IBGZPJMESA-N 459.055 5.688 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 223846347 SSMULHZUVIYUOZ-JOCHJYFZSA-N 465.421 5.268 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 223954958 SCDCBBGZQLNQNC-UHFFFAOYSA-N 476.941 6.293 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223988257 FXFUQVNBMUBFRC-JOCHJYFZSA-N 465.421 5.268 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224072263 CVWHSPROSGHYRL-QHCPKHFHSA-N 495.516 5.993 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1cc(C)cc(C)c1 224199244 DSQFPZJDHRLVRQ-UHFFFAOYSA-N 453.538 6.936 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(OC)cc1 224352586 WYZVTPRKQSNVJJ-RUZDIDTESA-N 487.040 5.374 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224422043 CEARYHBWYAPVLF-AWEZNQCLSA-N 490.258 6.032 0 40 JKAB COc1cccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224424793 JNPQJUOHWFAGOS-SFHVURJKSA-N 463.043 5.020 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1C 224474867 CDQLOBXNWGKSOE-LOSJGSFVSA-N 459.018 6.320 0 40 JKAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224628836 QXIQWQSFMIROCK-NRFANRHFSA-N 467.462 5.213 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1CSc1ccc(Cl)cc1 224674848 POHLFPANFKSQQZ-UHFFFAOYSA-N 450.362 7.076 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224818213 HGFZOSSCAXIOBI-INIZCTEOSA-N 481.851 6.056 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c(Br)c1 225028681 VLXGQZIFEGPJQJ-XZOQPEGZSA-N 482.447 6.328 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 225104675 CKSLDCITFOHHEF-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 225306371 UEJSQNBLLRGJHB-QFIPXVFZSA-N 493.475 6.003 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)c(C)c1 225361323 LBVLEYISCLGAIL-GDLZYMKVSA-N 486.656 5.547 0 40 JKAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC2CCCC2)cc1 225366312 TUMPMDWUEFJBOE-JWQCQUIFSA-N 462.619 5.028 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225483037 PXPHAGKUWVRUCA-FIPFOOKPSA-N 456.630 5.931 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 225515155 QVTIDOXPKDXTAD-REWPJTCUSA-N 459.030 5.366 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)c1 225627394 XBULZDQPXYXTSA-KAYWLYCHSA-N 499.640 5.143 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 225844966 XCCSHRQLSFNGST-UHFFFAOYSA-N 481.788 5.651 0 40 JKAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408558088 PRAAVUNWYQQRDS-UHFFFAOYSA-N 497.425 5.534 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C2CCCCC2)cc1 408625255 WDQPVKGLFHMOHW-UHFFFAOYSA-N 465.015 5.009 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1 408648284 WWVXOVXTGXEFBK-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1Cl 408666705 OTZDBWYTXPQDTA-STSQHVNTSA-N 471.981 5.753 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1C 408672955 PPJGVDKGQJHIRG-AGTZKDDFSA-N 498.582 5.952 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Cl)cc2Cl)C(=O)c2ccc(Cl)cc2)cc1 408685657 PRDUAFWZGOZMPK-QFIPXVFZSA-N 495.811 6.253 0 40 JKAB O=C(Nc1ccccc1Cl)c1nc(-c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 408699219 SGRPWELMOLQWEK-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1 408751167 XGGNIQZBRGYKOC-SEEPXDQQSA-N 487.433 6.207 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1Cl 409020056 LRTBAEOJDSMMHQ-LPYMAVHISA-N 480.923 5.550 0 40 JKAB CC(C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C1=O 409022662 OFGNTVYFOGHSBZ-VCHYOVAHSA-N 450.329 5.612 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)C1=O 409073799 IORWPUMTVMNZQQ-WOJGMQOQSA-N 462.365 5.401 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2ccc(Cl)cc2)c1 409095684 IHEDRHUMIJYDPW-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1C 409096483 LEYBZINNMLZAJK-UHFFFAOYSA-N 463.006 5.859 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)cc(Br)c1OCc1ccc(F)cc1 409113466 IHSXAGAFLYTSGO-UHFFFAOYSA-N 458.371 6.740 0 40 JKAB CC(C)CN1C(=O)S/C(=C\c2cn(CCOc3ccc(Cl)cc3)c3ccccc23)C1=O 409134630 WUYZFQQEYUMGIF-XKZIYDEJSA-N 454.979 6.066 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OC(C)C 409159439 UCOQXIHHIHGRCC-RGVLZGJSSA-N 474.966 5.201 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O)Nc1ccc(F)cc1 409165752 BINOBJAOTYAQEA-YBFXNURJSA-N 490.434 5.780 0 40 JKAB O=C(CCC(=O)OCC(=O)c1ccc2ccccc2c1)Nc1ccc(Br)c2cccnc12 409180644 XPXLNVZZPDNKEF-UHFFFAOYSA-N 491.341 5.295 0 40 JKAB COc1cccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc(Br)cc3)C(=O)O2)c1 409190154 LOYIMOVPYCSTLW-ZHZULCJRSA-N 478.298 5.021 0 40 JKAB CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccc(Cl)cc4)ccc3O2)cc1 585266763 HACYZSGPNQXHKP-NDEPHWFRSA-N 477.988 5.566 0 40 JKAB CCn1cc(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4cccc(Cl)c4)C[C@H]3C(C)C)c2)c(C)n1 585293159 RNSVPAAGNMBGDQ-ULNCZQIZSA-N 496.051 6.400 0 40 JKAB CCN1CCCCN(C(=O)CCc2ccccc2OC)[C@@H](CC(C)C)COc2ccccc2C1=O 643582645 DDHCFERKBFBFSG-DEOSSOPVSA-N 480.649 5.206 0 40 JKAB CCN1CCCCCCN(C(=O)C[C@H]2CCCCO2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582980 XRNUVJNVFZCCKY-BJKOFHAPSA-N 472.670 5.304 0 40 JKAB CCN1Cc2ccccc2CC2(CCN(C(=O)c3ccc(Oc4ccccc4)cc3)CC2)C1=O 1565552651 RDYVDRGGXPNBTD-UHFFFAOYSA-N 454.570 5.306 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(CC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 2049238306 DSPDEUDGQXLNHO-MTSFIWMHSA-N 458.815 9.275 0 40 JKAB CC(=O)Nc1ccc2nc(S[C@H](C)C(=O)NC(c3ccccc3)c3ccccc3)sc2c1 624709 IMYRXGDXWCGDDS-MRXNPFEDSA-N 461.612 5.641 0 40 JKAB COc1ccc(C(=O)COc2ccc3c(=O)c(-c4ccc(Br)cc4)c(C)oc3c2)cc1 728063 QKHXFORJQHWRBM-UHFFFAOYSA-N 479.326 5.801 0 40 JKAB biogenic CC[C@@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 800061 FCPCQIYONWWNFU-IIBYNOLFSA-N 466.569 6.347 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2-c2ccccc2)cc1 996616 HEOIKPITAZZLGY-UHFFFAOYSA-N 459.575 5.009 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1Cc1cccs1)Nc1ccc(F)cc1 1101373 QRFRRKRFBGMQBX-LJQANCHMSA-N 473.982 5.072 0 40 JKAB COc1ccc(Cn2nnnc2[C@H](C(C)C)N(Cc2cccnc2)Cc2ccccc2Cl)cc1 1338432 UXGPEWAZDVZABJ-VWLOTQADSA-N 477.012 5.178 0 40 JKAB Cc1ccccc1CCN(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 1341698 BZLKDUOAUNBVLT-AREMUKBSSA-N 462.565 5.602 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4Br)n12)CCCC3 1372254 LKZPWHVJZDKNAU-UHFFFAOYSA-N 488.436 5.020 0 40 JKAB CC12CN(Cc3ccccc3Br)CC(C)(CN(Cc3ccccc3Br)C1)C2 1858889 NQPHLCNIKLTMKW-UHFFFAOYSA-N 492.299 5.946 0 40 JKAB Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(CSCc3ccccc3)n1-2 2049838 VQEGPALUOXMZCL-UHFFFAOYSA-N 465.409 6.359 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 2108893 RQSNMUMAROBJGF-UHFFFAOYSA-N 473.978 6.050 0 40 JKAB Cc1cc(C)c2nc(N3C(=O)c4oc5ccc(Cl)cc5c(=O)c4[C@@H]3c3cccc(O)c3)sc2c1 2204617 LNSDBELSUUOARS-QFIPXVFZSA-N 488.952 6.128 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOc1c(Cl)cc(Cl)cc1Cl 2301734 CRASKTYKVUQUNZ-UHFFFAOYSA-N 480.178 6.756 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(Cl)cc2)c1 2332538 OVRAIWGJMWSIHO-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB Cc1ccc(Cn2c(N)c(S(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 2405719 GUUMORJVBXVOOZ-UHFFFAOYSA-N 462.962 5.010 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c1C 2624271 JNTANXPZLUUWSC-LJQANCHMSA-N 475.614 5.046 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnc2sc3ccccc3n12 2696172 NEUBACOXFINYTC-UHFFFAOYSA-N 498.611 5.481 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 2741968 FBCDFWLBPWAFFH-GOSISDBHSA-N 483.637 6.466 0 40 JKAB CCOc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)cc1 3011700 PFJJZNZZJOZXCH-UYAOXDASSA-N 460.456 5.203 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)c(C)c1 3094941 SIYLGQWOQSAGFC-FGEXJBCWSA-N 458.355 5.207 0 40 JKAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3c4ccccc4CCc4ccccc43)ccc21 3164249 VPRPGRBGGKCCKO-UHFFFAOYSA-N 465.530 5.141 0 40 JKAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)C(c1ccccc1)c1ccccc1 3245872 WBIBMFPKHUPDID-UHFFFAOYSA-N 451.547 6.191 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)c3ccc4c(c3)OCCO4)nnc2-c2cccc(Cl)c2)c1 3319843 SJOXUKHEAMQWDK-UHFFFAOYSA-N 492.000 5.951 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)OCCCC(=O)c2ccc(Br)cc2)cc1 3333317 GTZDXIXTJQXKEE-UHFFFAOYSA-N 465.343 5.808 0 40 JKAB FC(F)(F)c1cccc(CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)c1 3361776 VXEWAKCYTSHXCC-SFHVURJKSA-N 453.917 6.089 0 40 JKAB Nc1nc2n(n1)[C@@H](c1ccc(OCc3ccccc3)cc1)C[C@@H](c1ccc(Br)cc1)N2 3642482 PSQROQYUTWPKOZ-FCHUYYIVSA-N 476.378 5.348 0 40 JKAB CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(O)cc21 3954386 JRVWIILYWSBUMC-PRUVNFMMSA-N 475.633 5.113 0 40 JKAB biogenic,in-vitro C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 4181684 UPMJHWYNGDRMFR-VXGBXAGGSA-N 471.310 6.125 0 40 JKAB COc1cc(C(=O)OCCCNCCC(c2ccccc2)c2ccccc2)cc(OC)c1OC 4213776 IFYJCDHOWBSELI-UHFFFAOYSA-N 463.574 5.071 0 40 JKAB in-man CC1(NC(=O)C23CC4CC(CC(C4)C2)C3)CCC(C(C)(C)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1 5496989 CYLCLVIPLFVVJN-UHFFFAOYSA-N 494.764 6.379 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6135491 OYVIZCXCXPVBEJ-UHFFFAOYSA-N 473.617 6.246 0 40 JKAB CCCCSc1nnc2c(n1)O[C@H](c1c[nH]nc1-c1ccccc1)N(C(C)=O)c1ccccc1-2 8397355 NYFKWEYDWKRNKL-XMMPIXPASA-N 472.574 5.265 0 40 JKAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(F)cc2)c2cc(Cl)ccc23)cc1 8604493 XJQUMMYPVUXKCM-UHFFFAOYSA-N 481.940 5.209 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Br)cc2)o1)C(=O)Nc1ccccc1-c1ccccc1 8758837 AVIYGOMYMGMWOO-HNNXBMFYSA-N 480.387 6.285 0 40 JKAB Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810601 URTFLWCVRJDRFF-UHFFFAOYSA-N 495.403 6.617 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(C(C)C)cc2)cc1OC 8817182 YSPYAZQWMAHCGT-FIPFOOKPSA-N 458.558 6.078 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1c(F)c(F)c(OC)c(F)c1F 8831811 AAVPSHLPNPSXRJ-UHFFFAOYSA-N 462.424 5.789 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cc(OCC)c1OCC 8832667 UQSWPAFTGGGMCH-UHFFFAOYSA-N 461.002 6.025 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1)c1cccc(C)c1C 8862327 SSRYITAWJHYLLE-UHFFFAOYSA-N 480.571 5.516 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3cccc(C)c3C)CC2=O)c1 8871388 XANKWIFCRUIUTQ-NRFANRHFSA-N 455.558 5.261 0 40 JKAB CCOC(=O)C[C@@H](NS(=O)(=O)c1ccc(C2CCCCC2)cc1)c1ccccc1Cl 8955719 IIRBCJZKHMCNTM-JOCHJYFZSA-N 450.000 5.361 0 40 JKAB CCCCCCOC(=O)c1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 9201921 BPMLCYHKPCGPBK-UHFFFAOYSA-N 489.182 6.838 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)c1 9209555 NOXOAPUTUQSTPX-QFIPXVFZSA-N 475.342 5.626 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C 9216184 VSSSBTIWIKGYHZ-RUZDIDTESA-N 473.525 5.565 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(Cl)cc1)N(Cc1cccnc1)C3=O 9236014 ZNVPLIQRAOPYSC-OAQYLSRUSA-N 451.309 5.549 0 40 JKAB Cc1ccc(OCCCCn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)cc1 9282456 RQDWXXPJDOLUTH-HSZRJFAPSA-N 453.586 6.033 0 40 JKAB Cc1cccc(C)c1N1C(=O)N(Cc2ccc(Br)cc2)c2ccccc2S1(=O)=O 9319405 UGSDGIJPBPVBNX-UHFFFAOYSA-N 471.376 5.401 0 40 JKAB Cc1nn2c(SCC(=O)c3cccs3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 9345298 RUNBHDSXUCHFDL-UHFFFAOYSA-N 456.036 6.692 0 40 JKAB Cc1ccc2c3c1C(=O)C(=O)N3C(C)(C)c1sn(-c3ccccc3-c3ccccc3)c(=S)c1-2 9348190 CSJFEKOEWFHTED-UHFFFAOYSA-N 468.603 6.689 0 40 JKAB Cc1cc(C)n2c([C@@H](CC(C)C)NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)nnc2n1 9387062 DEBHPGFGCAYRFF-PKTZIBPZSA-N 459.619 5.478 0 40 JKAB Cc1cccc(NC(=O)CSc2cn(Cc3ccc(Br)cc3)c3ccccc23)c1C 9391719 QBJCBRXAHXWBIP-UHFFFAOYSA-N 479.443 6.800 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)n2)c(OC)c1 9404317 CIWBFLQDRBSJKO-UHFFFAOYSA-N 467.550 6.295 0 40 JKAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(Cl)cc3Cl)=NN12 9455893 VQPVNPOQSLRLNL-LJQANCHMSA-N 481.221 5.721 0 40 JKAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(Cl)cc3)=NN12 9462755 HWJFWLTWWWYHND-FQEVSTJZSA-N 460.803 5.458 0 40 JKAB C[C@@H](Sc1nnc2n1CCCCC2)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9503688 KZGAXBIFIQYHOS-DNVCBOLYSA-N 469.998 5.109 0 40 JKAB CC(C)Cn1c(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nnc1-c1ccco1 9567061 CEIMZZRWXUBQSI-LJQANCHMSA-N 472.998 5.161 0 40 JKAB Cc1ccc(COc2ccc(-c3cc(C(F)(F)F)c4c(C)nn(-c5ccccc5)c4n3)cc2)cc1 9594881 RIEJTOZPSOWQOY-UHFFFAOYSA-N 473.498 7.302 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)c1ccc(Br)cc1 9790638 IZARCPVDDKZCQF-AUUYWEPGSA-N 490.398 5.389 0 40 JKAB CC(=O)N(c1nc(CSc2nc(C)cc(-c3ccccc3)n2)cs1)c1cccc(C)c1C 9952613 PDIRATXPRAUWAV-UHFFFAOYSA-N 460.628 6.502 0 40 JKAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)nc12 10099993 LZVMLTYVNQUCCH-UHFFFAOYSA-N 491.638 5.235 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(CC)cc(Br)c4o3)cc2)cc1 10119731 NDRMKXJMRYJUNX-UHFFFAOYSA-N 465.347 6.471 0 40 JKAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(Cc3ccc(Cl)cc3)n2CC(C)C)sc1C 10301201 ZHAUFPJPOZSLKK-OAHLLOKOSA-N 464.060 5.371 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 10337814 HSRHCLCMGHZYAA-UHFFFAOYSA-N 466.456 5.063 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)C)cc3)cc2)c(C)c1 10362388 VEGWIBNVTLXUSC-UHFFFAOYSA-N 450.604 5.799 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)N(Cc1ccccc1)Cc1ccco1 11507440 PTCRVTVUWBHKQQ-UHFFFAOYSA-N 480.899 5.316 0 40 JKAB Cc1ccc([C@H]2Cc3cc(C(=O)Nc4ncc(Cc5ccccc5)s4)ccc3C(=O)O2)cc1 11689848 BVVLQAVOXNYWOP-XMMPIXPASA-N 454.551 5.749 0 40 JKAB CCCCc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N3CCCCCC3)CC2=O)cc1 12062230 YQLXQGFOZYFBNT-HSZRJFAPSA-N 472.633 5.302 0 40 JKAB COc1ccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(Cl)cc3)n2C)cc1OC 12319087 IHRQACBNNBICFY-RFBIWTDZSA-N 464.974 5.832 0 40 JKAB COC(=O)c1c(NC(NC(=O)Cc2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 12417736 OFYNQDFUHAMBPL-UHFFFAOYSA-N 494.457 5.005 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 12469534 ZDWRHOKEIRJQTH-QQDBZZJKSA-N 482.934 5.736 0 40 JKAB COc1ccccc1-c1nnc(SCc2nnc(-c3ccccc3Cl)o2)n1-c1ccc(C)cc1 12540956 IUUUGUSWBDKPHS-UHFFFAOYSA-N 489.988 6.247 0 40 JKAB Cc1cc(I)ccc1NC(=O)Cn1c(COc2ccccc2)nc2ccccc21 12542931 YYRVWHGKMOJROC-UHFFFAOYSA-N 497.336 5.167 0 40 JKAB Cc1ccc(C)c(OCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)c1 12546314 BOTZATMTUMDCJJ-UHFFFAOYSA-N 476.645 7.994 0 40 JKAB COc1ccc(NC(=O)[C@H](OC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1Cl 12566863 HOFZZKFNQAWPOB-FSGTUPQPSA-N 453.966 5.788 0 40 JKAB C[C@@H]1CCc2c(sc3nc(SCc4nc(-c5ccccn5)no4)n(-c4ccccc4)c(=O)c23)C1 12918746 MGFHRMKOARDYOQ-OAHLLOKOSA-N 487.610 5.309 0 40 JKAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 12932134 DQSCHLJQUNEWRL-UHFFFAOYSA-N 482.161 5.727 0 40 JKAB O=[S@](Cc1cc(Oc2ccc(Cl)cc2)nc(-c2ccncc2)n1)c1ccc(Cl)cc1 12958119 UCQQSKJSYJLTOV-PMERELPUSA-N 456.354 5.946 0 40 JKAB Cc1c(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)sc2nc3n(c(=O)c12)CCCCC3 12971807 RYFHHYXREZOKFL-UHFFFAOYSA-N 450.391 5.072 0 40 JKAB Cc1ccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1 13063032 DJJONKKOANTLHB-HSZRJFAPSA-N 453.586 6.033 0 40 JKAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4s3)ccc21 13101598 JDVQPVUFUUVYTQ-XUZZJYLKSA-N 484.577 5.576 0 40 JKAB COCCCn1c(C)cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1C 13114678 NGIDCXCXWOLUKU-UHFFFAOYSA-N 463.607 5.191 0 40 JKAB Cn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1cc2ccccc2cc1O 13123825 VMAQYWUMZIJZSM-UHFFFAOYSA-N 492.604 5.897 0 40 JKAB aggregator O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1cccc(Cl)c1Cl 13425444 HEQVEOYRNCTHFF-UHFFFAOYSA-N 476.282 6.339 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4c(C)cccc4C)n12)CCCC3 13499874 NDPPQVPHKFIDRA-UHFFFAOYSA-N 451.621 5.128 0 40 JKAB COc1ccc(-n2nc(C)c3c2N=C(O)C[C@@H]3c2cccc(OC)c2OCc2ccccc2F)cc1 13551114 WXAOMKJCTOCHKR-JOCHJYFZSA-N 487.531 6.040 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2cc(Cl)ccc2C)cc1)S(=O)(=O)c1ccc(C)cc1 13585322 RBKUXQHVLLKICO-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@H](c1ccccc1)N2 13768692 ACLCSUNMLUYDIX-HNAOKYFASA-N 473.939 5.869 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cc(Cl)ccc1OC 14084700 FZOPRDGFLDRRAG-UHFFFAOYSA-N 471.797 5.665 0 40 JKAB CCN(CC)CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 14092633 OTQSTMSWQWIBTM-MUUNZHRXSA-N 477.612 5.559 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)c3)oc2c1 14270724 QXPFCPGGPFIYEL-NTEUORMPSA-N 469.610 6.761 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 14272596 ALFCZVCDISDMDG-UHFFFAOYSA-N 460.961 7.213 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)cc1 14275726 DBPOYFOPJFGHGX-SFQUDFHCSA-N 491.616 7.298 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1 14275866 QFSQKMJHISXWRA-UHFFFAOYSA-N 477.565 5.174 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(C)c(Cl)c2)ccc1-c1cc2ccccc2oc1=O 14276338 KOCWLUNANWVDGA-UHFFFAOYSA-N 478.957 5.557 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3Cl)nnc2-c2cccs2)cc1 15441689 DJQCOIODZNPAMQ-UHFFFAOYSA-N 476.410 6.286 0 40 JKAB COc1ccc(Nc2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2)cc1 15913227 GOVBFVKVQFRRPL-UHFFFAOYSA-N 456.365 5.328 0 40 JKAB CCOc1ccccc1C1=N/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)O1 15981304 NMSKZIKSHVLLOR-KGENOOAVSA-N 463.917 5.671 0 40 JKAB C(=C1C=C(c2ccccc2)OC(c2ccccc2)=C1)c1cc(-c2ccccc2)cc(-c2ccccc2)[s+]1 16158361 VVSVERVZBLVLIR-UHFFFAOYSA-N 493.651 9.859 0 40 JKAB Cc1cccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)ccc3o2)c1 16349871 AKBJPPKTDBQEQH-JLHYYAGUSA-N 468.940 7.677 0 40 JKAB CCc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Br)cc4F)nccn3n2)cc1 16841705 ZEYBXCZTHJZCLJ-UHFFFAOYSA-N 485.382 5.591 0 40 JKAB CC(C)OP(=O)(OC(C)C)[C@@H]1[C@H](P(=O)(OC(C)C)OC(C)C)C(F)(F)C1(F)F 16924554 DCVQYHOSTJVUGT-OKILXGFUSA-N 456.350 6.094 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)n2nc(SCc3ccccc3F)nc2N1 17135936 KILOHHZNUMANKX-QFIPXVFZSA-N 491.617 6.007 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](c2ccccc2)c2ccccc2C)ccc1C 20050515 HRVBHCQIMSVBSH-NDEPHWFRSA-N 484.621 5.932 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2cc(C)ccc2C)cc1 20104163 WZCYRQXBLNIHSE-VWLOTQADSA-N 462.615 5.001 0 40 JKAB Cc1ccccc1N1CCN(CN2C(=O)S/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C2=O)CC1 20265883 UVUMYUMSYHRJFI-LFVJCYFKSA-N 494.016 5.724 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)c2ccccc2)cc1 20493695 RTUVFPBKTSLMKM-MHZLTWQESA-N 470.594 5.624 0 40 JKAB CCCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)cc1OCC 20672327 UYAOXXXKRSHJKR-RUZDIDTESA-N 479.577 5.092 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c(C)c1 21306461 WYQRQTNYWZPSKD-MRXNPFEDSA-N 493.412 5.817 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 22278695 DSVJIXAGOJEQNI-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB CC(C)C[C@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccccc1 22529787 PQLFZAKKLHUDTR-SFHVURJKSA-N 477.841 5.316 0 40 JKAB CCOC(=O)[C@H]1CCCN(c2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3ccc(CC)cc23)C1 22573627 PCBPVLQUKOJGHR-SFHVURJKSA-N 487.021 5.063 0 40 JKAB CCc1cc(I)ccc1NC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 22750073 KAVFLLNOAISLPB-DHZHZOJOSA-N 491.756 6.727 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@@H]1CCCO1)c1nc2ccc(Cl)cc2s1 22889757 UWFXWEWETBZRAZ-HNNXBMFYSA-N 488.396 6.392 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3cccc(F)c3)csc2C(=O)NCc2ccccc2)cc1 23126957 JTBVXJISPSUKKN-UHFFFAOYSA-N 494.613 5.618 0 40 JKAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 23657361 MEMOQNFVAAZVPY-UHFFFAOYSA-N 453.508 5.685 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cccc(Cl)c1Cl 32114987 HLEQUCDSUOKJBQ-UHFFFAOYSA-N 453.659 6.986 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)c(C)o2)cc1 32984684 SXRZWZVHFGTQCJ-UHFFFAOYSA-N 469.566 6.040 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3)nc2c1 35144914 ZOXSOOPJAGDEQC-UHFFFAOYSA-N 453.454 6.478 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccc(Cl)cc3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 35240019 OZPXLQCGSWXTNW-SFHVURJKSA-N 481.061 7.366 0 40 JKAB Cc1ccc2cc3cc(C(=O)O[C@H](C(=O)NC[C@H]4CCCO4)c4ccccc4F)sc3nc2c1 35288796 JWEZNLNULJBFSA-JPYJTQIMSA-N 478.545 5.090 0 40 JKAB COc1ccc(CCN[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1OC 35518796 KVKVTXXHHKHGET-QHCPKHFHSA-N 492.925 5.888 0 40 JKAB O=C(Nc1nccs1)[C@H]1[C@@H](c2ccccc2)C=C[C@H](c2ccccc2)[C@H]1C(=O)Nc1nccs1 35986572 POUUNVZHAQGZPK-YSFYHYPLSA-N 486.622 5.547 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)c1 39852251 AGUDMSINEMIGBF-UHFFFAOYSA-N 473.476 5.889 0 40 JKAB COc1cc(C(=O)Nc2ccc(CN3CCCC[C@@H]3C)cc2)ccc1OCc1c(C)noc1C 40119667 GRWFJJLANBITKE-SFHVURJKSA-N 463.578 5.506 0 40 JKAB Cc1nc(-c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)cc2)oc1C 40156463 XBDUGVHVPMFWPR-UHFFFAOYSA-N 473.982 5.039 0 40 JKAB COc1ccccc1-c1c(C)oc2c3c(ccc2c1=O)OCN(C[C@@H]1CCCN2CCCC[C@@H]12)C3 43746996 QSUZPFPANNDICT-RDPSFJRHSA-N 474.601 5.193 0 40 JKAB biogenic COc1ccc(-c2cnc(SCC(=O)N3CCCC3)n2-c2ccc(OC(F)(F)F)cc2)cc1 44087957 OZOCIASHINYVAI-UHFFFAOYSA-N 477.508 5.161 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 44841798 XKWBCBVVYKYFIV-HHHXNRCGSA-N 488.609 6.054 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccccc3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073653 LDTCVHQAYZLZPI-UHFFFAOYSA-N 466.584 5.377 0 40 JKAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2N(C)c2ccc(Cl)c(Cl)c2)c1 48311207 ASPUHIAVRWKXHI-UHFFFAOYSA-N 473.385 5.814 0 40 JKAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCC(C(=O)NCc5ccc(Cl)cc5)CC4)nc23)c1 49421384 ORCBHJWJRVZTPD-UHFFFAOYSA-N 493.032 5.146 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)cc1 57488742 KHXIIVZIDMXLRL-UHFFFAOYSA-N 453.564 5.188 0 40 JKAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5)oc4C)ccn3n2)cc1Cl 64774977 QFIHZDGTMKHZAH-UHFFFAOYSA-N 460.921 5.227 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)C3(c4cccs4)CCCC3)s2)c1C 70635080 HTTVFRKURBYBDP-UHFFFAOYSA-N 472.661 5.398 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1 90607145 CSHAVYPTTWAAJR-UHFFFAOYSA-N 461.953 5.607 0 40 JKAB Cc1cccc(Cn2c3cc(=O)n(CC[C@@H]4C=Nc5ccccc54)c(C)c3c(=O)n2-c2ccccc2)c1 100432795 NGTBCMUSMZYVPR-XMMPIXPASA-N 488.591 5.509 0 40 JKAB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101180618 XYZIWRRLWQCUOS-PVHODMMVSA-N 486.568 5.098 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4c(F)cccc4Cl)[C@H]3C2=O)c(C)c1 102765966 PINIHTSUYLLQKH-XPWALMASSA-N 450.897 5.147 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Br 106725548 HMPQNLXWNSRSDR-YVLHZVERSA-N 497.208 5.847 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1 107894807 XPZREXDUHIZLBK-UHFFFAOYSA-N 462.493 5.386 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@](C)(C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 118918069 JVOPMXCHSMZBAS-QVQAGJSOSA-N 469.710 6.152 0 40 JKAB Cc1cc[n+]([C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@@H](C)CCCC(C)C)C2)cc1 118931774 ZGJWGFCDWABXLV-GTMMQOOZSA-N 462.786 8.865 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)C=C[C@@H]32)C1 118936156 BGCCNRJWJYMBBE-DDSXZNIKSA-N 456.667 6.141 0 40 JKAB Cc1ccccc1[C@H](NC(=O)COc1ccc(C(C)C)cc1Br)c1ccccc1 216328375 NFQRFKSADTYFOR-RUZDIDTESA-N 452.392 6.166 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223127294 HTTKFBDLQFQYPB-RUZDIDTESA-N 483.439 6.050 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 223129573 BNIITNPEIQXDBB-QGZVFWFLSA-N 481.489 5.601 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(C)cc1 223145353 DUZLPJGVBMTWSO-MOPGFXCFSA-N 491.495 5.323 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 223218777 HBXRSKCLQGBHIP-AREMUKBSSA-N 463.021 5.357 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 223227123 TYJYUZGIROOTKD-SANMLTNESA-N 495.088 5.658 0 40 JKAB COc1ccc(CN(C(=O)C(C)C)[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1 223272203 PCMLPEJHYONOPM-SANMLTNESA-N 479.020 5.261 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 223272517 KHOXOEQODMQSRV-JOCHJYFZSA-N 461.071 5.853 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 223273457 ACOFFMUYGLZCBX-JOCHJYFZSA-N 479.061 5.743 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1Cl 223330040 NAUZNPZIGCJCRP-LJQANCHMSA-N 473.853 5.433 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccco1 223363080 ROYMGELGJCUYLQ-VXKWHMMOSA-N 470.381 6.414 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccncc1 223487564 GFQDOQXQMPWURT-XZOQPEGZSA-N 468.611 5.050 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 223790433 DWEGDOYZHOSHFH-DQEYMECFSA-N 475.017 6.102 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223827463 AGTMSJMEZAQMHB-IBGZPJMESA-N 471.041 5.492 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)c2C)cc1 224081142 JLKVDSAEUWGNKH-UHFFFAOYSA-N 470.550 6.256 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 224220542 XCBFOPUWNCFKDN-SXOMAYOGSA-N 452.627 6.283 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1C 224280448 USBQSHDEQUVZCF-DQEYMECFSA-N 460.002 6.789 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)c1 224314532 FSOZILCFNRLJMZ-LOSJGSFVSA-N 457.624 6.620 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 224340248 UTKDLXHQDRFFMX-FQEVSTJZSA-N 495.845 5.042 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 224436548 ZZGWBIDXENVEQO-DEOSSOPVSA-N 491.459 6.019 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccccc1Cl 224484177 AEUCOBJNJPSMJT-UHFFFAOYSA-N 479.020 5.897 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 224530208 ULVRWWAMYLGHEC-XMMPIXPASA-N 489.081 5.448 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1cc(C)cc(C)c1 224537876 QJWGZRYPZSNIHR-UHFFFAOYSA-N 467.565 7.326 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 224693080 OJZSQYQMCYFLFS-QFIPXVFZSA-N 479.448 5.569 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 224700290 LPDKRWGRUUNSBY-IBGZPJMESA-N 473.455 5.447 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3CN3CCCCC3)ccc2C)c1 224822318 PNEPIPRMEMILRY-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 224870295 RAYJKENLYUJSFK-HSZRJFAPSA-N 495.516 6.196 0 40 JKAB COc1cccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224945755 IXNJRBNHSBLJKO-FQEVSTJZSA-N 487.040 5.374 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224961187 ZASOJCGQOJTDMT-SANMLTNESA-N 450.667 5.539 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225038955 FCZZRRDAKQBRPE-SXOMAYOGSA-N 467.642 5.655 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 225248413 WMYVVFQGYTWPTC-NDEPHWFRSA-N 489.059 5.972 0 40 JKAB CC[C@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225308912 FGIFECJRVXMIMD-NHCUHLMSSA-N 493.069 5.392 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccs1)Nc1cccc2ccccc12 225698115 WARHRYDKTWDQIW-BJKOFHAPSA-N 458.612 5.298 0 40 JKAB Cc1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225789454 ZQKQLIYYUMJFOA-MRXNPFEDSA-N 473.019 5.113 0 40 JKAB FC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922684 LDUKROFPVZEUKJ-UHFFFAOYSA-N 481.931 5.496 0 40 JKAB C[C@H](NC(=S)Nc1nc(N2CCCCC2)cc(N2CCc3ccccc3C2)n1)c1ccccc1 225958253 QJFUWGKMZQOUPE-FQEVSTJZSA-N 472.662 5.077 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)Cc2ccc(Cl)c(Cl)c2)cc1 226015208 ZPSDVMLFQHKHGM-UHFFFAOYSA-N 491.440 5.118 0 40 JKAB Cc1cc(N2Cc3ccccc3C2=O)cc2nc(-c3cc(Br)ccc3Cl)oc12 226286563 PCONDOZTZQXIMA-UHFFFAOYSA-N 453.723 6.380 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3Cl)cc2)cc1C(=O)O 226857051 LDHWVJCTKURHCH-UHFFFAOYSA-N 468.314 5.293 0 40 JKAB C[C@]1(NC(=O)Cc2ccc(F)cc2)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(F)c2)C1 257213252 CGTULQIYSGBIQX-GSLIJJQTSA-N 455.932 6.329 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(F)c3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 257262342 LLAUAMKYOHBYIF-BVSLBCMMSA-N 474.502 5.622 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3sc(-c4ccccn4)nc3C)C2)o1 257300699 RVJGOHLJYPNUGR-IBGZPJMESA-N 474.586 5.121 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3cccn4nccc34)CC2)cc1NCc1cccnc1 257335795 YLXOQYRSZHXXHB-QFIPXVFZSA-N 453.590 5.135 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1 408575415 UTWPILVGSWMUEU-JQIJEIRASA-N 492.556 6.246 0 40 JKAB Cc1ccc(C)c(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(Cl)cc3)cc3cc(Cl)ccc32)c1 408576928 HJNPJWKDXLYXHN-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 408584198 MXWALDADQVAANH-NRFANRHFSA-N 464.631 5.729 0 40 JKAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F 408625202 ILEJTMKQYHZORN-UHFFFAOYSA-N 486.874 5.332 0 40 JKAB Cc1ccc(C)c(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)c1 408641394 KIELHPSMKCUZOA-NRFANRHFSA-N 456.586 6.385 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)cc1Cl 408645976 SUQUVQSONVUZDB-INIZCTEOSA-N 499.792 6.195 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(Br)c2)nc1-c1ccc(Cl)cc1 408697209 GBUNHFVLVJNBNX-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2ccc(C)c(C)c2)c1 408697780 JJNCPZNHFCRPFI-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CC12c3ccccc3C(C)(c3ccccc31)[C@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12 408755458 NUMOPFJBYZAONA-BONBFMHJSA-N 455.557 6.098 0 40 JKAB COc1cc(Br)c(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)cc1OC 408799790 LELMZICZTHFDQA-UHFFFAOYSA-N 468.780 5.191 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2)N[C@@H]1c1cccc(Cl)c1Cl 408991594 QQHSHHUFAOVZJI-HXUWFJFHSA-N 478.401 5.203 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccccc1 409061553 FLHSLUWKHCYYNV-UHFFFAOYSA-N 494.632 5.378 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 409062946 DIIHCPXTSDKAMY-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 409121598 WYHCRAQSKJJHPB-XMMPIXPASA-N 471.409 6.062 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(Cc3ccc(Br)cc3)c12 409139396 AFAWGWAMHWEGEN-UUYOSTAYSA-N 497.458 6.707 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)c2)cc1 409182583 MZYYZLXJKYEGLU-MHZLTWQESA-N 483.951 6.682 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1O[C@@H](C)CC 409242411 USAKISPFTMSAAK-DORSJAEJSA-N 487.394 5.426 0 40 JKAB COc1cc(CNc2ccccc2C)cc(Br)c1OCC(=O)Nc1ccccc1 409269393 IPZUFEPJZKWTPL-UHFFFAOYSA-N 455.352 5.396 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccc(Cl)cc1 409375811 PLTFDIIRRWQCHF-UHFFFAOYSA-N 465.764 6.285 0 40 JKAB CCN1CCCCN(C(=O)C2(c3cccc(F)c3)CCCC2)[C@@H](C(C)C)COc2ccccc2C1=O 643567450 ZKPVCAJAFZRHQQ-AREMUKBSSA-N 494.651 5.826 0 40 JKAB CN(CCC(=O)N1CCCCCCOc2ccccc2Oc2ncccc2C1)c1ccc(F)cc1 643576224 RQSOSQFPFVXBIO-UHFFFAOYSA-N 477.580 5.821 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccccc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643582803 ARNBMOPFZSSKEZ-MHZLTWQESA-N 484.640 5.855 0 40 JKAB CC(C)Cc1nc2ccccc2n1CC(=O)N1CCC(Cc2cccc(Nc3nccs3)n2)CC1 2037835911 JERFGSRYKMTLAM-UHFFFAOYSA-N 488.661 5.311 0 40 JKAB O=C(COc1ccc(Cl)cc1)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 2037885050 UMFNCIDUYKMORM-UHFFFAOYSA-N 469.025 5.845 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](c1ccc(Cl)cc1)N1C(=O)C[C@H]1c1ccc(OC(C)C)cc1 720312 QNDYEGZWDQXLBA-RPLLCQBOSA-N 477.004 6.397 0 40 JKAB Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)CCC(=O)O)[C@@H](c4ccccc4)C3)c(-c3ccccc3)c2c1 831977 XQJPEWBUQJWABE-XMMPIXPASA-N 479.536 5.046 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)[C@@H]2COc3ccccc3O2)cc1 888205 GMODQMVXMGEISF-URLMMPGGSA-N 498.623 5.006 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 982622 RLZZHQZAAIPYMM-XMMPIXPASA-N 471.409 6.062 0 40 JKAB COc1ccc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 1083379 JPIKKWWOELRDLP-QFIPXVFZSA-N 498.366 5.368 0 40 JKAB Fc1cccc(F)c1CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 1105467 YDEBIHPOFUTCDW-UHFFFAOYSA-N 459.319 5.662 0 40 JKAB Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1C 1364143 RAVQVXZFVRJADP-UHFFFAOYSA-N 471.626 6.080 0 40 JKAB aggregator COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc2c1=O 1780038 TUJSUTVKGQYNAE-UHFFFAOYSA-N 496.481 7.004 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)OC(C)C)cc2)sc2c1CC[C@@H](C)C2 1785220 ABTNIUAERDPGJP-CVEARBPZSA-N 473.591 5.021 0 40 JKAB Clc1c(-c2nnc(SC/C=C/c3ccccc3)n2-c2ccccc2)sc2ccccc12 1832720 BAIPQIHUSKZUKA-FMIVXFBMSA-N 460.027 7.608 0 40 JKAB Cc1cc2nc3s/c(=C\c4cc(Cl)ccc4OCc4ccccc4Cl)c(=O)n3c2cc1C 2186259 WIAXFLDYETXMOS-FMCGGJTJSA-N 481.404 5.960 0 40 JKAB Cc1nnc(SCC(=O)N2c3ccccc3[C@](C)(c3ccc(Cl)cc3)CC2(C)C)s1 2260915 WXDBDIBSDPSGFX-QHCPKHFHSA-N 458.052 6.114 0 40 JKAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 2631441 LCGCPJNAZZENHO-UHFFFAOYSA-N 492.789 5.061 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1 2633971 XDEILMDNQZSBSF-UHFFFAOYSA-N 499.680 7.185 0 40 JKAB COc1cc2ccccc2cc1C(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 2636595 KBUMJWOPZDBSQL-UHFFFAOYSA-N 457.530 5.127 0 40 JKAB CC[C@H](C(=O)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1)c1ccccc1 2724311 OPGHPAXVARBOOH-GBXCKJPGSA-N 463.375 5.513 0 40 JKAB CCN(CC)CCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 2754852 XCWMALQKDHTIRL-HOTGVXAUSA-N 492.373 5.312 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 3117928 XVNIKSBHNLEADK-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1c(-c2ccccc2Cl)noc1C 3180130 AWISWBAJIYBABX-UHFFFAOYSA-N 487.887 5.281 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)CSc2ccc3ccccc3c2Br)cc1 3265794 SVOJQERQUVXRPH-MRXNPFEDSA-N 486.431 6.390 0 40 JKAB Cc1ccc(C(=O)[C@@H](Sc2nnc(-c3ccco3)n2-c2ccccc2)c2ccc(C)cc2)cc1 3304413 JDEYNJBHELEXGL-SANMLTNESA-N 465.578 6.860 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)Nc3ccccc3Cl)c12 3338536 ULYJXFHWKUBHLM-UHFFFAOYSA-N 496.954 5.845 0 40 JKAB Cc1ccc(-n2nc(C)c3c(C(=O)NN4[C@@H](C)CCC[C@@H]4C)cc(-c4ccccc4)nc32)cc1 3352340 QMZIEJWSZCFWDM-PMACEKPBSA-N 453.590 5.612 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cccc(C(F)(F)F)c2)sc2c1CC[C@@H](C)C2 3373403 CUGKUZIVSUAYHO-CHWSQXEVSA-N 483.508 5.252 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 3430152 XJRXTJOHFXRDED-UHFFFAOYSA-N 474.917 5.693 0 40 JKAB CC[C@@H](C)N(C(=O)c1cccc(OCc2ccccc2)c1)c1nc(-c2ccc(Cl)cc2)cs1 3434836 DGEUJVPLQRNWNY-LJQANCHMSA-N 477.029 7.488 0 40 JKAB CCN(CC)c1ccc(C(=O)OCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1F 4107529 KCXFQQLGARYDSU-UHFFFAOYSA-N 473.586 7.296 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)ccc3o2)cc1 5949258 WIYOESVVOPFKKO-UHFFFAOYSA-N 489.641 6.313 0 40 JKAB Cc1ccccc1CSc1nc(-c2cccc(F)c2)nc2c1Cc1c(CO)cnc(C)c1O2 8589121 ZFOVUUCMOLUHKN-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1 8604959 IWOWJLMSKSMQKJ-UHFFFAOYSA-N 495.944 5.177 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@H]2C1 8681775 KLHSKTMVSOWVLD-FKEXVDTASA-N 472.710 6.204 0 40 JKAB biogenic,in-vitro O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)Nc1ccc(-c2ccccc2)cc1 8725870 AGBCDSVPXCKCJK-UHFFFAOYSA-N 469.614 5.261 0 40 JKAB CN(CCCN1c2ccccc2CCc2ccccc21)c1nc(-c2ccc(Cl)cc2)cs1 8815672 WFLBJLNJTTUFDT-UHFFFAOYSA-N 460.046 7.227 0 40 JKAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CSc3ccccc3-4)cc2)C1 8872551 WDHKTYDATHICPF-OAHLLOKOSA-N 485.656 5.089 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)ccc3o2)cc1 8903076 BYRMCBJLJZYNJQ-UHFFFAOYSA-N 484.408 7.052 0 40 JKAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 8987973 UERLVDWDJWDEIW-VWLOTQADSA-N 499.489 5.053 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 8989981 GTTOIIWRDVXINA-ZRDDSIGQSA-N 464.746 5.243 0 40 JKAB biogenic O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 9063221 AGDAEPUPMJHOMD-UHFFFAOYSA-N 454.014 5.253 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1)c1cccs1 9186028 AASXVFLOKLSTFQ-UHFFFAOYSA-N 461.996 5.055 0 40 JKAB Cc1cccc(OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)c1C 9215969 XCVVYUVFJYWBSX-HHHXNRCGSA-N 484.559 6.759 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2cccc(Cl)c2)cc1 9295351 PFILKGGLGOBHIH-GOTSBHOMSA-N 492.004 5.217 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C1=O 9323262 HYMUPXXGUWIPRT-BRABVMKYSA-N 482.001 6.916 0 40 JKAB CCC(C)(C)c1ccc(OC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 9371823 YWEHNQBBQNNDEQ-PAIGMYNKSA-N 479.576 5.172 0 40 JKAB CC(=O)Nc1cccc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1 9389783 UMZYNWXWLDJZKF-UHFFFAOYSA-N 458.949 5.423 0 40 JKAB COc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@@H]2c2cccs2)cc1Cl 9432923 ZVEVUZGCZYQIMB-XZOQPEGZSA-N 469.006 5.986 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2ccc3c(c2)[C@H](C)C(=O)N3)c1 9465490 NWSOGXFRFAJOKV-SFHVURJKSA-N 468.582 5.197 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)Nc1ccccc1-c1ccccc1 9500651 RKMXPONBYXMVMS-LJQANCHMSA-N 472.614 6.830 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1c(F)c(F)c(F)c(F)c1F 9601325 VCGQOIXZPVKVNI-UHFFFAOYSA-N 483.190 6.205 0 40 JKAB C[C@H]1Cc2cc(-c3csc(-c4ccc(NC(=O)c5ccco5)cc4)n3)ccc2N1S(C)(=O)=O 9664456 UBYUBILDXPHBLQ-HNNXBMFYSA-N 479.583 5.033 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2OCc2ccccc2)n2ncnc2N1 9907177 JHNMSQCEGMJXED-XMMPIXPASA-N 471.948 5.438 0 40 JKAB Cc1cc(C(=O)CSc2nc(-c3cccs3)nc3ccccc23)c(C)n1[C@H]1CCS(=O)(=O)C1 9960286 SCUWDHUBKYFRQJ-KRWDZBQOSA-N 497.667 5.111 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 10004094 ZGXAJTSWRODLIW-OEZCBYIFSA-N 452.554 5.642 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)c4cc(Br)ccc4Cl)cc3)oc2cc1C 10120319 RYOFQLWXDAZCGQ-UHFFFAOYSA-N 469.766 6.458 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10332374 ZFTZINDRWQANFV-IBGZPJMESA-N 471.022 5.057 0 40 JKAB Clc1ccccc1-c1nnc(CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)o1 11020999 SWKKDKSOWGWGLC-UHFFFAOYSA-N 494.407 6.643 0 40 JKAB CN(Cc1c(F)cccc1Cl)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 11023776 GGKSACOZIMUULD-UHFFFAOYSA-N 485.947 5.012 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)cc1OC 11614325 DNARCSCSLPNNJS-JOCHJYFZSA-N 470.506 5.170 0 40 JKAB CCOc1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(C)c3)N2C1=O 11692299 ZRJXCFCWWFAKEA-OZXSUGGESA-N 451.526 5.358 0 40 JKAB O=c1/c(=C\c2ccccc2OCc2c(Cl)cccc2Cl)sc2nc3ccccc3n12 12285448 DYZTYWIFJSRTCM-CIAFOILYSA-N 453.350 5.343 0 40 JKAB C[C@@H](O)c1cccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)c1 12383746 GPIAKAISVYDFDB-YVLXSGLVSA-N 454.836 5.095 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F 12476042 ONCXNEDIVXPRJQ-HHHXNRCGSA-N 494.632 5.657 0 40 JKAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cc1 12493649 GKKWULBZNGKMGD-MRXNPFEDSA-N 481.599 5.372 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(CC)C3CCCCC3)nnc2-c2cccc(C)c2)cc1 12547028 VDEISGMTJOJYMR-UHFFFAOYSA-N 478.662 5.915 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)C1(c2cccc(F)c2)CCCC1)c1ccccc1 12566486 KFKRDIPQXYRRBK-VWLOTQADSA-N 461.533 5.878 0 40 JKAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 12568050 CSOPZDTXEAGGSK-RUZDIDTESA-N 486.955 5.029 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3cccc(C(F)(F)F)c3)c2)cc1 12600029 OWRYXYJBONHZCY-UHFFFAOYSA-N 462.493 5.053 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2F)n1-c1ccccc1 12634770 FUEHBZSYTHDNJC-CQSZACIVSA-N 456.930 5.748 0 40 JKAB CC[C@@H](NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccccc1)c1ccc(C)cc1 12748915 VMUWASRUKZOWRU-HSZRJFAPSA-N 460.603 5.563 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)Nc1ccc(-c2nc3ncccc3o2)cc1 12855572 IHBQGSPWKXAFNW-WYMLVPIESA-N 486.325 6.564 0 40 JKAB COc1ccc2c(C)c(CCC(=O)Nc3ccnn3Cc3ccc(Cl)cc3Cl)c(=O)oc2c1 12871939 CXPLNNNSBIXKIL-UHFFFAOYSA-N 486.355 5.233 0 40 JKAB CCOc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc(Br)c1OC 12934121 OJVDPWNGJNMAFF-AWEZNQCLSA-N 475.408 5.486 0 40 JKAB O=C(Nc1ccc(C[S@@](=O)c2ccc(Br)cc2)cc1)c1cccc(C(F)(F)F)c1 12956635 SNNOJWGIVFLDFF-LJAQVGFWSA-N 482.321 6.028 0 40 JKAB C[C@H](OC(=O)c1nn([C@H](C)C(=O)c2ccc(Cl)cc2)c2ccccc12)C(=O)c1ccc(Cl)cc1 13015901 XGNVABJKYLYYNU-CVEARBPZSA-N 495.362 6.215 0 40 JKAB O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1cccc(Cl)c1Cl 13147581 IDVJVWAACIVCGS-UHFFFAOYSA-N 480.800 6.735 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cc1c[nH]c2ccccc12 13496645 WCNVSOFPGUWUDE-HHHXNRCGSA-N 473.548 5.271 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1Cl)N(Cc1cccnc1)C(=O)Cc1cccs1 13497730 VLGANPYOKAHJDS-DEOSSOPVSA-N 468.022 5.168 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498090 WFQFOFYWMOVLCC-SANMLTNESA-N 493.604 5.221 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(SC)cc2)cc1 13556245 BXZVKVIABSWGMI-JWQCQUIFSA-N 489.000 5.875 0 40 JKAB C/C(Cl)=C/CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CC(C)(C)SC3 13597251 DPWPPTVZZUIYBK-ZSOIEALJSA-N 463.093 6.558 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccccc2Br)cc1Cl 13609563 KZPZHMVBTZWBHD-UHFFFAOYSA-N 483.749 5.852 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 13811190 HZBNEOBNROIFIH-DNQXCXABSA-N 489.000 6.222 0 40 JKAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 14121555 UYAJCFYCEVGPBV-UHFFFAOYSA-N 485.824 5.876 0 40 JKAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1 14269352 LOQQOMOVUYBANW-UHFFFAOYSA-N 464.978 5.658 0 40 JKAB CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1cc2ccccc2c(Br)c1OC 14270997 SEYUELTWMPPNRJ-AWEZNQCLSA-N 471.420 6.251 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 14272405 WURMACAOWMMECQ-UHFFFAOYSA-N 462.977 7.376 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1ccccc1Br 14272580 HWIUBLKVWUTQPU-UHFFFAOYSA-N 469.338 7.177 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1cccc(Br)c1 14276161 DBYLLGNBMMUYGY-UHFFFAOYSA-N 494.370 5.574 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(OCc2ccccc2)cc1 14278031 PBYOYVNDQOUODU-UHFFFAOYSA-N 492.575 7.458 0 40 JKAB CCOC(=O)c1c(C)n(-c2cccc(Br)c2)c2cc(Br)c(O)cc12 15021808 VYWRQMIWBPFULO-UHFFFAOYSA-N 453.130 5.346 0 40 JKAB COc1ccccc1NC(=O)NCCCCCCCCCCNC(=O)Nc1ccccc1OC 15133500 QTNDBDGVMDLPEN-UHFFFAOYSA-N 470.614 5.768 0 40 JKAB Cc1cnc(NC(=O)c2nc(SCc3ccccc3C)ncc2Sc2ccccc2)s1 15860653 RPNAXZKACRTGJV-UHFFFAOYSA-N 464.641 6.246 0 40 JKAB COc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 16216612 HUKLIBCSKLUCBA-UHFFFAOYSA-N 495.244 6.676 0 40 JKAB COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(F)cc2)cc1OC 16227294 LTKZSCNZUJGMMA-QFIPXVFZSA-N 480.536 5.234 0 40 JKAB O=C(NCc1ccccc1Cl)NC[C@@H]1CCC[C@@H](CNC(=O)NCc2ccccc2Cl)C1 16449586 RGVUGXYPCUPQHI-QZTJIDSGSA-N 477.436 5.098 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1cccc(Oc2ccccc2)c1)N(CCO)C3=O 16753311 PUBKKPCGICZSCL-HSZRJFAPSA-N 461.901 5.085 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(-c3ccccc3)csc2c1=O 16845214 NRUKSIFQFWBFAD-UHFFFAOYSA-N 455.992 5.529 0 40 JKAB C(=C/[C@H](Sc1ccccc1)c1ccccc1)\NNC1=N[C@H](c2ccccc2)C(c2ccccc2)=NN1 16957635 HDKXFUMPAGMDHU-RRKDMDGFSA-N 489.648 6.233 0 40 JKAB Cc1cc(C)cc(NC(=S)N(CCc2c(C)[nH]c3ccc(Cl)cc23)Cc2ccco2)c1 17010774 UMQHYYPMURTPLS-UHFFFAOYSA-N 452.023 6.781 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cc(C)cc(C)c1 17316012 DZMDVMHWUBIVDJ-UHFFFAOYSA-N 498.608 5.613 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 19856520 BAUWJGGENMEKID-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)c(Cl)c1 19856545 VRKMVTJMRAWXRE-UHFFFAOYSA-N 497.773 5.076 0 40 JKAB C[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2)cc1)c1cccc(C(=O)c2ccccc2)c1 19881519 UQIOIEPHEHSGGO-LJQANCHMSA-N 466.512 6.051 0 40 JKAB O=C(C1CCN(Cc2cccc(Cl)c2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20100380 FTEWFMDTCUNAAZ-UHFFFAOYSA-N 488.075 5.486 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccccc1 20107714 BRWLBQXDJOBADT-HSZRJFAPSA-N 454.617 5.115 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc3o2)cc1 20411248 XFYMMQOZYYKQTF-UHFFFAOYSA-N 481.404 8.392 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1 20411595 OHHNEUQODFJJOS-UHFFFAOYSA-N 453.545 5.126 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 20451444 JIQPOXGQBUZICX-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 20455478 WTQONNGKEWELNF-HSZRJFAPSA-N 484.621 5.882 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 20462204 VDYPCPTZFFQQOO-AREMUKBSSA-N 498.620 5.318 0 40 JKAB Cc1cc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c(C)c1Cl 20502504 AWIIKTGNEZHCRT-UHFFFAOYSA-N 473.016 5.970 0 40 JKAB biogenic Fc1ccc(-c2noc(CSc3nnc(-c4ccc(F)cc4)n3Cc3ccccc3)n2)cc1 21096630 KOIUAADJPBONLX-UHFFFAOYSA-N 461.497 5.614 0 40 JKAB C[C@H]1C[C@@H](N(C(=O)Cc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 21266927 DGFHCQCEGVITGV-HFZDXXHNSA-N 450.538 6.036 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cc(C)ccc3NC(=O)c3ccccc3)c(O)n2)c(C)c1 21882762 RKWCANRCVNYSKR-UHFFFAOYSA-N 499.596 5.153 0 40 JKAB Fc1ccc(COc2ccc3ccccc3c2CNCCCSc2nnnn2-c2ccccc2)cc1 22109024 LMSJQYJMYMOGLE-UHFFFAOYSA-N 499.615 5.806 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](CC)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 22430677 PDHZJJWDNOTQGU-RUZDIDTESA-N 464.631 5.329 0 40 JKAB Cc1cc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc(-c2nc3ccccc3o2)c1O 22532704 NCQNAFXTBLDYKM-UHFFFAOYSA-N 451.935 5.218 0 40 JKAB CN(C)C(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12 23264767 DNUKZOXPPLQTEE-GDLZYMKVSA-N 459.549 5.622 0 40 JKAB CCN(CC(=O)Nc1ccccc1Oc1ccccc1)Cc1nc(O)c2ccc(Cl)cc2n1 23909096 PFPHTIYDMCCREM-UHFFFAOYSA-N 462.937 5.242 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1 27026021 DIWPHWXMASNSSP-ZWDAVXSWSA-N 486.399 5.269 0 40 JKAB Cc1ccc([C@H]2C3=C(Nc4nc(C(F)(F)F)nn42)c2ccccc2O[C@@H]3c2ccc(C)cc2)cc1 27026720 SIQLVUMKYLVDLG-BJKOFHAPSA-N 474.486 6.474 0 40 JKAB Cn1nc(C(=O)Nc2nc(-c3ccccc3Cl)c(-c3ccccc3Cl)s2)ccc1=O 28886206 PERYFDWOPXKHDR-UHFFFAOYSA-N 457.342 5.130 0 40 JKAB O=c1c2ccccc2nc(SCc2noc(-c3ccc(Cl)cc3)n2)n1Cc1ccco1 29286774 DSJRIKHJCJGFHK-UHFFFAOYSA-N 450.907 5.034 0 40 JKAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N(C)[C@@H](C)c1nc2ccccc2s1 31794774 RJKVTZRDSNVYQL-ZDUSSCGKSA-N 460.481 5.343 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)C(/C=C/c2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N1 31829963 ORHWYFRPRZZBHQ-VHEBQXMUSA-N 477.608 6.361 0 40 JKAB Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C(c1ccccc1)c1ccccc1 32610735 GDJRWEYMYNTSQP-UHFFFAOYSA-N 480.395 6.614 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCCC2)c1 33687050 OYVACJUNUMYCAI-UHFFFAOYSA-N 463.584 5.000 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C(O)=NC2=S)cc1 33854398 WZCWEEMWBNOYDQ-LDADJPATSA-N 481.917 5.742 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1nc(CC(=O)Nc2nc3ccc(Cl)cc3s2)cs1 38739471 UUEDMAANSUITCL-RMKNXTFCSA-N 454.964 5.239 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COc3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1 39389027 FMKDIVCPEXQPSG-QGZVFWFLSA-N 497.060 6.822 0 40 JKAB FC(F)(F)Oc1ccc(-n2c(-c3ccc(Br)cc3)cnc2SC2CCCC2)cc1 44088083 LYAPOFRQGDJRED-UHFFFAOYSA-N 483.353 7.235 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)COc2ccc3ccccc3c2Br)cc1 44841346 XUTNPXBXSDIVFX-OAQYLSRUSA-N 456.380 5.893 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc(F)cc1 44884548 QVHNUJNXNKVMIA-CPJLOUKISA-N 468.981 5.744 0 40 JKAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 44905155 IRDUAGFNDOVKNO-UHFFFAOYSA-N 496.532 5.246 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NCc5cccc(Cl)c5)C4)nc23)cc1 49421291 QVFHDKFNEYURGG-LJQANCHMSA-N 493.032 5.146 0 40 JKAB CN(Cc1nc(O)c2cc(Br)cc(Br)c2n1)[C@H]1CCCc2ccccc21 49574661 NDGOZBWPUODXDQ-KRWDZBQOSA-N 477.200 5.370 0 40 JKAB Cc1cc(=O)c(C(=O)N(C2CC2)[C@H](C)c2ccccc2F)nn1-c1ccccc1C(F)(F)F 58167441 KTTLYZUYYHIRLY-OAHLLOKOSA-N 459.443 5.065 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccsc3c2=O)c1 67217081 CMMPYTNCFQAZJL-UHFFFAOYSA-N 461.612 5.284 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3ccsc3c2=O)c1C 67217172 GHUIXTFSDBMMDN-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CCc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1 101353193 OUXDNPNAQFNSLK-FXSPECFOSA-N 461.949 5.537 0 40 JKAB CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CC2)C1CCCCC1 103127190 MFLMBQQQHPGIMZ-JZJYNLBNSA-N 489.015 6.323 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@@H](c3ccc(Cl)cc3)C2=C(O)C1 104140871 SDSMQJXMLTXQSF-NDEPHWFRSA-N 471.000 7.375 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CC3)c1 104699901 WJVAVWUHJCEXFC-SDXDJHTJSA-N 454.551 5.887 0 40 JKAB Cc1c(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc2n1Cc1ccccc1Cl 106690175 ZZQXTHYBSJWUCP-QFEZKATASA-N 490.987 7.027 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 222591470 INTNDYOPGPELMC-NRFANRHFSA-N 451.394 5.013 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)NCc3cccc4ccccc34)cc2)S(C)(=O)=O)c1 222854540 XIYDSYTWIHIKDL-UHFFFAOYSA-N 458.583 5.044 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1C 222969861 BEMJVTZJSVVEPD-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 222983820 JDNMJYLALLFQOT-ZDUSSCGKSA-N 490.258 6.175 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1 223286590 NCZMSMPLPDQLFZ-QGZVFWFLSA-N 497.488 5.569 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223399980 RSQWIAXYAYNWIP-FTJBHMTQSA-N 455.583 5.913 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cc(C)cc(C)c4)c3)s2)cc1 223450465 QLXAOQQYJGSKHQ-UHFFFAOYSA-N 492.626 5.492 0 40 JKAB CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223498349 LKEAGBLANDMGJY-SANMLTNESA-N 466.984 5.564 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 223532205 HIBNANUDIATDRR-QFIPXVFZSA-N 463.449 5.875 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)c1 223556567 SNSBRSSKSFLEQV-GOTSBHOMSA-N 490.972 5.261 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 223588472 KKFLFLMMVKNUIK-HSZRJFAPSA-N 456.652 5.208 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 223639143 KZSNEHKJPSGAAJ-ZBLYBZFDSA-N 493.047 5.446 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 223774781 DGLJOFIXVIQISR-SSEXGKCCSA-N 494.635 5.557 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223921305 KCVVTHYKBJJCII-LBPRGKRZSA-N 478.203 5.232 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)oc3ccccc34)ccc2Cl)cc1 223961368 BRVCHTMPPRTJNC-UHFFFAOYSA-N 490.968 6.601 0 40 JKAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)c1C 224087945 YJWSEPXKBDBKPX-DQEYMECFSA-N 475.662 5.600 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc2ccccc12 224147339 NABFAJJEAVKMHI-GOSISDBHSA-N 497.433 5.313 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1c1ccccc1 224180916 XZOSWPCRCGSTQC-DHIUTWEWSA-N 476.399 6.281 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 224214521 WWZFGRKGZPBXGC-RPWUZVMVSA-N 478.042 6.965 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 224321536 JAOYTHNHTVCRPJ-SANMLTNESA-N 496.623 5.364 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(CC)cc1 224362654 XEYQZQYVZMPILJ-NDEPHWFRSA-N 474.620 5.487 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 224426457 OOTVMEPVUQDRQB-SANMLTNESA-N 492.660 5.863 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 224435453 NVKADZWBGJGOBQ-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)cc1 224504217 WBEZJSWPJHEOHX-BJKOFHAPSA-N 489.442 6.120 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 224605726 FQYZBQQCQKYEGS-VWLOTQADSA-N 452.664 5.386 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)c1 224606044 DFBQEKQFSKOAES-UHFFFAOYSA-N 499.076 5.593 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 224607942 FVAGHYMPGJOJHZ-MHZLTWQESA-N 493.047 5.448 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)cc2)c1 224738267 IDJCGWDZFBHOAY-UHFFFAOYSA-N 493.412 5.358 0 40 JKAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(CSc2ccccc2)cc1 224782509 VMTUFDIVSODZLE-UHFFFAOYSA-N 464.406 5.551 0 40 JKAB Cc1cccc(CN(C(=O)CCc2cccc3ccccc23)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224817838 MKDUSORPAUOTKO-WJOKGBTCSA-N 492.663 6.246 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224889750 OTZQAQRWQQNMBB-INIZCTEOSA-N 485.311 5.075 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 225036621 HNMINVLXDZEFOE-VWLOTQADSA-N 487.109 6.138 0 40 JKAB O=C(Nc1nnc(SCc2c(F)cccc2Cl)s1)c1cc(Br)ccc1Cl 225076495 KVGZRVFBPOAHIV-UHFFFAOYSA-N 493.210 6.291 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 225173706 PZWZZDFTGBOJQU-IRXDYDNUSA-N 467.462 5.559 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 225283414 MHXDFMJQLQVIGR-MUUNZHRXSA-N 488.697 5.866 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 225285739 MUYFUGKOFFYPCV-QZTJIDSGSA-N 481.489 6.116 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 225307796 XGXIXJQKOHZOFX-HOTGVXAUSA-N 469.840 5.911 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1 225345313 JWJNRCQRMWNVEF-HHHXNRCGSA-N 480.649 5.454 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225385182 QLTWPMOLHWWMSO-LJAQVGFWSA-N 486.631 5.766 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1)Nc1ccccc1 225532671 KJHFDGIVYJHNEJ-IZZNHLLZSA-N 473.646 5.390 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 225574380 GXGUBIAFFYPGQC-GBXCKJPGSA-N 459.030 5.530 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)cc1 225651884 BRLBAIRSAKHUFD-NSOVKSMOSA-N 495.652 5.490 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 225668777 OYZROSLSHPKVIQ-IIBYNOLFSA-N 467.462 5.808 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2)o1 225693691 QMJNVXPYJCIXDE-KAYWLYCHSA-N 482.609 5.651 0 40 JKAB CC(C)(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c1 225702678 YNFJKSFADFTWNH-SXOMAYOGSA-N 497.668 5.793 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 225741752 LIHVRAMGARDGBY-LJAQVGFWSA-N 486.656 5.601 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c(C)c1 225745479 RCLQWNBMEQFJOY-HHHXNRCGSA-N 472.629 5.095 0 40 JKAB C[C@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1)c1ccccc1 225962021 LZDRKJUCFSFPPF-FQEVSTJZSA-N 452.672 5.285 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225965848 CKYUOMJWJGTYGZ-VXKWHMMOSA-N 480.726 5.259 0 40 JKAB COc1ccc([C@H](CC(=O)c2ccc(Br)cc2)N2CCN(c3ccccc3)CC2)cc1 226761258 SAWVUKDENDAEIS-VWLOTQADSA-N 479.418 5.594 0 40 JKAB CCOc1cc([C@@H]2Nc3ccc4ccccc4c3[C@H]3CC(C)(C)CC(=O)[C@H]32)cc(Br)c1O 253564277 GIGWQKKNWZZHDR-YWWLGCSWSA-N 494.429 6.962 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 253564490 GOUUMBDMCAIONQ-OSCFFGAZSA-N 496.006 6.446 0 40 JKAB CCCCn1nc(-c2cc(C(=O)O)ccc2OCC(C)C)cc1-c1cccc(OC)c1OC 257229434 FYCYLAWXQFXQOB-UHFFFAOYSA-N 452.551 5.767 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3cccc4[nH]ccc34)C2)ccc1Cl 257266133 MBSYNUBXIQXYQR-MUUNZHRXSA-N 496.051 5.040 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@H]2CCCO2)N1c1ccc(Br)cc1 260911705 CVELHADVHPMVGT-STZQEDGTSA-N 483.435 5.002 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1c2ccccc2S[C@H]2C=CC=C[C@H]21 408531966 HQGLNAWIXJSBFD-VWNXMTODSA-N 495.629 5.480 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(Oc3ccccc3)cc2)cc1 408545395 LDDICUOWTKRPRZ-UHFFFAOYSA-N 494.657 5.779 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2CNc2ccc(Br)c(Cl)c2)cc1 408556761 LJZPUYLAGVJBNA-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1OC 408625541 XHWKSEBOGSSVJX-UHFFFAOYSA-N 456.336 6.209 0 40 JKAB CC(C)Oc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 408629926 KNOCMMACBOFZLW-UHFFFAOYSA-N 466.603 5.431 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccccc1Cl)Nc1ccc(Oc2ccccc2)cc1 408653660 AFZLBUOCYJFBII-UHFFFAOYSA-N 452.894 5.033 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1 408663884 PJENDVYMKKTWPQ-UHFFFAOYSA-N 450.922 5.275 0 40 JKAB Cc1cccc(Cl)c1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408698537 QTIVZTZYXRAAOM-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2c(C)n(Cc3cccc(F)c3)c3ccccc23)S1 408805274 FRFPHLLMGIUFPG-UHFFFAOYSA-N 491.011 6.862 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)cc(I)c1O 409004910 YGPWKYWFBSXBES-UHFFFAOYSA-N 496.370 5.432 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409028835 RGJDHHUFOHTWPJ-UHFFFAOYSA-N 497.375 5.284 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 409029067 VGEFAQCISRXEPE-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1cccc2ccccc12 409091655 SUJOBGMFNVJCFE-UQQQWYQISA-N 486.637 6.208 0 40 JKAB CCOc1ccc(NCc2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1 409122081 YURMEXHEQSFBPE-UHFFFAOYSA-N 461.967 5.436 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 409130296 LDHQBGBSRWUXLB-HZHRSRAPSA-N 498.000 6.154 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cn(Cc3ccc(F)cc3)c12 409143923 NLZKQMPQMFJQNU-MYYYXRDXSA-N 470.569 6.628 0 40 JKAB O=C1S[C@@H](Cc2ccc(OCc3ccccc3Cl)cc2)C(=O)N1Cc1ccc(Cl)cc1 409146044 QARBRWFNWIDFDB-QFIPXVFZSA-N 472.393 6.379 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1C 409181639 DLDDGJMFPUENRI-UHFFFAOYSA-N 485.414 5.212 0 40 JKAB COc1ccc(-c2s/c(=N\C(=O)c3ccc(Cl)cc3Cl)n(C)c2-c2ccc(OC)cc2)cc1 409196633 QKFPBTSYWZQPHZ-FVDSYPCUSA-N 499.419 6.486 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Cl)cc1)c1ccccc1 409246009 CKRRDTCERLQAKD-INIZCTEOSA-N 477.413 5.604 0 40 JKAB O=C(Nc1cccc(NC(=O)c2nnc(O)c3ccccc23)c1)Nc1cccc2c1CCCC2 519505079 CCGJADNERRDEDZ-UHFFFAOYSA-N 453.502 5.111 0 40 JKAB Cc1ccc(C)c(OCc2nc(-c3cc(C)ccc3OCc3ccccc3)ccc2C(=O)O)c1 585265240 KELJCIIDCQUCHH-UHFFFAOYSA-N 453.538 6.530 0 40 JKAB Cc1c(C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)cc2)cccc1-c1ccc(OC(F)(F)F)cc1 643551879 NQJQSNFGFUCMEZ-HDICACEKSA-N 484.518 6.427 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2c[nH]c3ccccc23)[C@@H](C(C)C)COc2ccccc2C1=O 643584918 WGVAUJKGUTVHIC-HHHXNRCGSA-N 489.660 5.679 0 40 JKAB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1C[C@H](O)[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C 1534691085 RLEHVXJLQDYGLU-RXYVGUDWSA-N 472.710 5.600 0 40 JKAB CC(C(=O)N1CCC[C@]2(CC1)CN(c1cccc(F)c1)C(=O)O2)(c1ccccc1)c1ccccc1 1848355824 WDMAOFUBMFVLEV-LJAQVGFWSA-N 472.560 5.540 0 40 JKAB CC(C)(C)OC(=O)N1C[C@H]2[C@@H](Cc3cccc(-c4cnc5ccc(Cl)cn45)n3)CCC[C@H]2C1 2037845427 DHBQIUAMNVDZNO-LQWHRVPQSA-N 467.013 5.875 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cc2cccc(OC)c2o1 687512 ACSIJFMYPIAIPR-UHFFFAOYSA-N 477.373 5.757 0 40 JKAB O=C(NCc1ccco1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 845266 COXKLLHTKHSPHB-UHFFFAOYSA-N 499.674 5.354 0 40 JKAB CC[C@@H]1CCCCN1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 848580 LDNMQNUDRDYUAG-CQSZACIVSA-N 454.855 5.612 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 1091566 VCYUQBBWVZLXJB-KDXFCVBFSA-N 475.588 6.101 0 40 JKAB aggregator Cc1sc(NC(=O)c2ccco2)c([C@@H](Nc2cccc(C(F)(F)F)c2)c2cccnc2)c1C 1448793 FMIJPLLBYPDEPP-NRFANRHFSA-N 471.504 6.826 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(C(C)C)cc2)cc(Br)c1OCc1ccccc1 1782702 JRXPDJZMAXKOSB-NTEUORMPSA-N 480.402 6.812 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 1864119 POYCVYJBEUXXCY-UHFFFAOYSA-N 451.514 5.140 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc12 2061454 AEJAWBRFJXKEIR-UHFFFAOYSA-N 483.929 5.217 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)c3ccccc3n2)cc1 2085834 SFJUUUQGUDQFGG-UHFFFAOYSA-N 485.609 5.982 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2ccc(C)cc2)cc1 2196441 OMLCPTULZRMNQP-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB CCOc1cc([C@H]2NC(=O)c3c(sc4c3CCCC4)N2)ccc1OC(=O)c1cccs1 2286614 VDICKANHDCVDFC-FQEVSTJZSA-N 454.573 5.160 0 40 JKAB CN(C)c1ccc([P@@](=O)(OC2CCCCC2)[C@@H](Nc2ccccc2)c2ccc(Cl)cc2)cc1 2368530 XPJUEGPCAKMAKM-ZORMNXRFSA-N 482.992 7.470 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(OC(C)C)cc2)s1 2401990 NXTSFCTWEXBNIX-HXUWFJFHSA-N 481.961 5.397 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2c(C)cc(C)cc2C)cc1 2433848 OKYBXHQWKVQTJE-UHFFFAOYSA-N 470.613 6.637 0 40 JKAB COc1ccc(-c2c(NC(=O)c3cccc(Br)c3)n(C)c3ccccc3c2=O)cc1 2434277 BSOWQPITXUXDML-UHFFFAOYSA-N 463.331 5.229 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 2438220 VRDWKXJQFXRSSE-DEOSSOPVSA-N 498.560 5.868 0 40 JKAB Brc1ccc2cc(OCc3nc4c5c6c(sc5ncn4n3)CCC6)ccc2c1 2786674 XAAYJVFSZSOWBX-UHFFFAOYSA-N 451.349 5.322 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4)cc3N2)cc1OC 3011039 VSUMWZAIVMTQNV-HNAYVOBHSA-N 480.874 5.466 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)cc(Cl)c4)c3N2)cc1 3012637 XAPVBTDQQOLFOO-ZWKOTPCHSA-N 469.294 6.411 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1ncc(C(F)(F)F)cc1Cl 3284880 JUTPPNNEBFSLJJ-UHFFFAOYSA-N 480.924 6.156 0 40 JKAB COc1ccc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)cc1O 3290002 YZFZXUSAOZDHID-JOCHJYFZSA-N 467.356 5.855 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)cc1 3296112 QRTZYTRDQFHDCK-UHFFFAOYSA-N 496.519 5.535 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1cc(C(F)(F)F)ccc1Cl 3302194 NBTURNIBTHKEFL-UHFFFAOYSA-N 462.855 5.581 0 40 JKAB Cc1oc2cc(OC(=O)c3cccc(C(F)(F)F)c3)ccc2c(=O)c1Oc1ccc(C(C)C)cc1 3359447 JNGZSOPIDCRDRS-UHFFFAOYSA-N 482.454 7.255 0 40 JKAB CCc1c(C)sc2nc(SC[C@H]3COc4ccccc4O3)n(-c3cccc(C)c3C)c(=O)c12 3442403 STOJPRJYQFJNHA-GOSISDBHSA-N 478.639 5.867 0 40 JKAB CCOc1ccc([C@@H](C)NCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 4662434 MUDYPGFXLOFQAH-CQSZACIVSA-N 460.397 5.261 0 40 JKAB CC(C)OP(=O)(CCCCCCCCCCP(=O)(OC(C)C)OC(C)C)OC(C)C 5064167 XPKKZTZNIFFOCV-UHFFFAOYSA-N 470.568 8.193 0 40 JKAB C[C@@]1(c2ccc(Br)cc2)Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 8431617 DJNWCBDEWZCGRT-GMAHTHKFSA-N 498.218 6.628 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)COc2ccc3ccccc3c2)c1 8453391 RBOFFBNSKHBHLX-UHFFFAOYSA-N 474.944 6.162 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c3ccccc3n2)cc1 8454459 GPNZPKSETFLIIL-UHFFFAOYSA-N 468.641 7.027 0 40 JKAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CCc2sccc2C)cc1 8599766 DEWJTZASEHNASF-QFIPXVFZSA-N 495.576 5.003 0 40 JKAB COc1ccc([C@H]2CCCCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)cc1 8709547 JCHPOURBBVYBMD-KROBSHITSA-N 493.604 6.133 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CC1=O 8752221 HTPCRHNZXPVTCT-LJQANCHMSA-N 475.976 5.688 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCOc2ccccc2Cl)CN1c1cccc(C(F)(F)F)c1 8828276 HWPLACGSFLZTPX-KRWDZBQOSA-N 499.920 6.308 0 40 JKAB Cc1cc2oc3c(c2cc1NS(=O)(=O)c1ccc2c4c(cccc14)C(=O)N2)C[C@H](C(C)(C)C)CC3 8870428 SRRIWGKWLBTSKJ-MRXNPFEDSA-N 488.609 6.412 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1 8873087 CNHZDSSHQWTERI-UHFFFAOYSA-N 475.681 7.262 0 40 JKAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCN2CCCCC2)cc1 8922034 NLENERTWFIKXKF-HSZRJFAPSA-N 470.411 5.011 0 40 JKAB CCCc1nc2sc3c(SCC(=O)Nc4cccc(OC)c4)ncnc3c2c2c1CCCC2 8922407 VQKFWRFPPBIMCD-UHFFFAOYSA-N 478.643 5.810 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1ccc(Br)cc1 8926550 NGQNBLVDRHCJIS-UHFFFAOYSA-N 468.351 5.929 0 40 JKAB CC(C)CCN1C(=O)N(c2ccc(Cl)cc2)[C@H](N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C 8934162 CNWPVWJGVSEXGK-HXUWFJFHSA-N 479.408 6.310 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1nc2ccccc2c(=O)[nH]1 8965542 WKUUERNYNHSNQC-CQSZACIVSA-N 451.983 5.803 0 40 JKAB C[C@@H]1CC2=C(N=C3SC=C(c4ccccc4)N3[C@@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1 9007760 ZXHHIROWEIPOGT-DLTGGHGQSA-N 482.599 8.191 0 40 JKAB CCn1c(S[C@H](C)C(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)nnc1-c1ccco1 9056519 ZLPRZRGSKAYUOW-BEFAXECRSA-N 495.992 5.663 0 40 JKAB COc1ccccc1-c1nc2c(c(SCc3ccccc3C)n1)Cc1c(CO)cnc(C)c1O2 9116489 IZWHRHTUJIPDGE-UHFFFAOYSA-N 471.582 5.645 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2OC)cc1OC 9159117 KMYYQNBHYQMGBJ-CPJSRVTESA-N 450.922 5.608 0 40 JKAB CCN1CCN(c2nc(SC)nc3c2sc2nc(C(C)C)c4c(c23)CC(C)(C)OC4)CC1 9159660 YFCKIMZQCLEGOY-UHFFFAOYSA-N 471.696 5.078 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2ccc(C)c(C)c2)cc1 9295372 UFZNPVSEKAMSKR-JWQCQUIFSA-N 485.613 5.180 0 40 JKAB CCOC(=O)[C@@H]1CCCN(C(=O)CCc2c(C)c3cc4c(-c5ccccc5)coc4cc3oc2=O)C1 9302608 POZSCQPEQUFERQ-HXUWFJFHSA-N 487.552 5.249 0 40 JKAB Cc1cccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccc(Cl)cc2)c1 9308243 BYROZSDSQKUGJH-UHFFFAOYSA-N 460.817 7.495 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN=C1SCc1c(F)cccc1Cl 9381067 RHLAUSROANTXPI-UHFFFAOYSA-N 464.349 5.841 0 40 JKAB Clc1ccccc1OCc1nnc(SCc2csc(-c3ccccc3)n2)n1C1CC1 9417789 PNQMMTCYDVWGPT-UHFFFAOYSA-N 455.008 6.261 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(OCc3ccccc3Cl)cc2)no1 9451951 LSYIFOMOPCZEEW-VWLOTQADSA-N 498.922 6.072 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc2c(c1)OC1(CCCC1)O2 9461690 IMNOFNDVUOUHFU-UHFFFAOYSA-N 485.569 5.102 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Br)o1 9494015 FITUDGQLNNFHLR-GJZGRUSLSA-N 460.397 5.117 0 40 JKAB Cc1sc2nc(-c3cccs3)nc(NCc3nnc4ccc(C(F)(F)F)cn34)c2c1C 9514186 IAGPIBJYDZCRAQ-UHFFFAOYSA-N 460.510 5.710 0 40 JKAB O=C(CSc1ccccc1C(=O)NCCc1ccc(Cl)cc1)Nc1ccccc1OC(F)F 9592819 OFCPFCPWJXWQHV-UHFFFAOYSA-N 490.959 5.645 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccc(C)cc2)cc1 9665106 OGZBMZKDTAUWMP-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CC(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](c4ccccc4)C(=O)N23)cc1 9674337 RMMXLNVCBCNOTM-XMMPIXPASA-N 468.582 5.513 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)c1 9834648 OSRZVDHOANWOHI-UHFFFAOYSA-N 459.527 5.132 0 40 JKAB COc1cc2nc(SCC(=O)Nc3ccccc3C)n3nc(-c4ccccc4)nc3c2cc1OC 9838674 NQXITCYCFMOZCE-UHFFFAOYSA-N 485.569 5.001 0 40 JKAB COC[C@H](C)n1c(S[C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccccc2c1=O 9883459 NYBFIWJHZSPOBN-QWHCGFSZSA-N 499.942 5.395 0 40 JKAB Cc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 10334272 YBQHAJBXHLFKQJ-UHFFFAOYSA-N 473.392 5.130 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 12541906 GTBSFOYQXMDDCW-UHFFFAOYSA-N 464.465 5.076 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)CC(F)(F)F)o2)cc1 12609124 DYZAUBZKLVFMDL-UHFFFAOYSA-N 478.540 5.266 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)s1 12739290 AFBGZPAIZKFUQR-UHFFFAOYSA-N 490.507 5.500 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SC[C@@H](O)COc1ccc(C)cc1 12767648 HCYTWVJVMSUXOR-INIZCTEOSA-N 472.661 5.040 0 40 JKAB Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3ccccc3I)c12 12768249 FZLWAFJGBHKPEC-UHFFFAOYSA-N 455.255 5.055 0 40 JKAB c1ccc(-c2nnc(SCc3cccc(CSc4nnc(-c5ccccc5)o4)c3)o2)cc1 12805956 LIOGFKPPELSZJO-UHFFFAOYSA-N 458.568 6.371 0 40 JKAB COc1ccc2c(c1)CCCN2C(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1 12808277 CMXXDSXUVNJUJN-UHFFFAOYSA-N 455.510 5.282 0 40 JKAB Cc1ccccc1Cn1cc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)cn1 12849356 GGOBVKCSMPJODD-YADHBBJMSA-N 480.494 5.349 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1OCc1ccc(F)cc1 13041412 KZZHUFBNVNCWDO-UHFFFAOYSA-N 474.454 5.512 0 40 JKAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)C1 13070990 FBZZDVSTCGQMKJ-IAGOWNOFSA-N 454.617 5.250 0 40 JKAB Cc1ccc(C(=O)O)cc1NC(=O)CSc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1 13133935 SXTLPIWSSXSTMT-UHFFFAOYSA-N 491.594 5.062 0 40 JKAB COc1cc(Cl)c(C)cc1-n1c(S[C@H](C)C(=O)NCc2ccccc2)nc2ccccc2c1=O 13134086 IHPLAWDGVHSYPN-QGZVFWFLSA-N 494.016 5.153 0 40 JKAB C[C@H](NC(=O)COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1)c1ccccc1 13141972 XLPLUWDCSKLJBO-KRWDZBQOSA-N 479.985 6.413 0 40 JKAB CCCCOCCCn1c(-c2cc(OC)c(OC)c(OC)c2)cs/c1=N\c1ccc(F)cc1 13149068 VGARTRIVLJSRHN-RFBIWTDZSA-N 474.598 5.821 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)[C@@H](c2nnnn2C2CCCC2)C(C)C)cc1 13500339 FMVJKEBMYCQMAQ-HHHXNRCGSA-N 484.648 5.646 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Cl)cc1)N(c1nnc(CC(C)C)s1)C3=O 13776416 OSCAPYWVOCQSAK-FQEVSTJZSA-N 465.962 5.555 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1Cl 14273086 PKMICLJZXARJHM-UHFFFAOYSA-N 467.736 6.126 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 14277456 VJTCFVPNMSFEEG-UHFFFAOYSA-N 484.726 7.362 0 40 JKAB COc1c(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc2ccccc2c1Br 14278830 IKLBZNPWRXROFE-UHFFFAOYSA-N 489.369 6.044 0 40 JKAB COc1ccc2cc(/C=C/C(=O)NCCCCCc3nc(-c4ccc(C)cc4)no3)ccc2c1 15584644 IJSHSGRBCAXNOA-MHWRWJLKSA-N 455.558 5.749 0 40 JKAB CC(C)(C)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCn2ccnc2)cc1 15671130 JXFIWENYIQPYNO-HSZRJFAPSA-N 475.976 5.576 0 40 JKAB O=C(Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21)Nc1cccc(F)c1 15680854 UWQXZNILHYPAJR-UHFFFAOYSA-N 456.926 5.046 0 40 JKAB COc1ccc(Br)cc1[C@H]1N(c2ccccc2)N=C(C(C)=O)N1c1ccc(F)cc1 16138875 JONKUYISBMOTBV-HSZRJFAPSA-N 468.326 5.525 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4cccc(C)c4)c3)nc2c1 16611012 FOBVDJQEPNPZKM-SFHVURJKSA-N 473.598 6.209 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)c3)nc2c1 16611203 QQZWOAGQSJDFST-GOSISDBHSA-N 487.625 6.922 0 40 JKAB CCOc1cc(CNCc2ccccc2Cl)cc(Br)c1OCc1ccccc1 16688623 YHMSNYPNQQDYSR-UHFFFAOYSA-N 460.799 6.370 0 40 JKAB CCOc1cc(CNCc2ccc(F)cc2)cc(Br)c1OCc1ccccc1F 16688731 MEBZWHGMROROEX-UHFFFAOYSA-N 462.334 5.995 0 40 JKAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 16739502 BUYYSMCQLHMTSM-HXUWFJFHSA-N 473.551 7.084 0 40 JKAB COc1cccc(-c2nc(CSc3nc4ccccc4c(=O)n3C3CCCC3)c(C)o2)c1OC 16991629 LVEMVQXWTJURQV-UHFFFAOYSA-N 477.586 5.785 0 40 JKAB Cc1cccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3c2cnn3-c2ccccc2)c1 17135421 YJPWURSWFUIXCO-UHFFFAOYSA-N 479.563 5.333 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1Cl 19856142 UNOKLHGDHGKJKL-UHFFFAOYSA-N 461.008 5.204 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2cc(Cl)ccc2Cl)N(C)S(=O)(=O)c2ccccc2)cc1 19935987 YCHVELHODLMXDJ-QFIPXVFZSA-N 493.412 5.393 0 40 JKAB CCOC(=O)c1ccc(NC(=O)N[C@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1 20168955 XSOYJRRBPPZEQX-OAQYLSRUSA-N 476.920 5.478 0 40 JKAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20486837 LUUNHHJLFRJBJG-IBGZPJMESA-N 487.021 5.038 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 20488688 BPJUQSDTQDCEKH-QHCPKHFHSA-N 456.539 5.039 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)NCCc1ccc(Cl)cc1 20561953 LWOAEUZPJJWYJV-UHFFFAOYSA-N 490.437 5.205 0 40 JKAB Cc1ccc(C)c(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)c1 21159716 FVPGDNMUJUZFSC-UHFFFAOYSA-N 458.631 5.296 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Cl)c(Cl)c2)CC1 21578050 STJGTCFPOMBDAT-UHFFFAOYSA-N 454.785 5.348 0 40 JKAB CC(C)n1ncc2c(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)cc(-c3cccs3)nc21 22134607 RWTKMNUEXTZMNR-QFIPXVFZSA-N 491.020 5.647 0 40 JKAB C[C@@H](NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 22535810 JZRDIRANCRXPFQ-MRXNPFEDSA-N 495.403 5.201 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)cc(-c2nc3ccccc3o2)c1O 22569172 RJIQUWSDPOQXHG-UHFFFAOYSA-N 461.543 5.423 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4F)cc3n2)cc1 22569230 NAVCPKXRTNPRBQ-UHFFFAOYSA-N 461.566 5.337 0 40 JKAB CC(C)N1CCc2c(sc(NC(=O)c3c(F)cccc3F)c2-c2nc3ccccc3s2)C1 23153852 KQKRBTPTNHJYOK-UHFFFAOYSA-N 469.582 6.322 0 40 JKAB COc1ccc(-c2cn3c(CCC(=O)N4CCC(Cc5ccccc5)CC4)csc3n2)cc1 23234371 WBJLOXFHQTYXOF-UHFFFAOYSA-N 459.615 5.485 0 40 JKAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 24967576 ISNFOHOOIYRNOK-GOSISDBHSA-N 489.519 5.266 0 40 JKAB COc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCC(C)CC2)c(OC)c1 26770883 HSANRXUNKYOMBA-AREMUKBSSA-N 478.658 6.456 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(C(C)C)cc2)cc1OC 26786554 JMPRRAWSRFITND-YIXXDRMTSA-N 497.422 7.376 0 40 JKAB COc1ccc(Sc2cc3c(cc2NC(=O)c2ccc(Br)cc2)n(C)c(=O)n3C)cc1 28049297 KQFHBYMRVWDLGM-UHFFFAOYSA-N 498.402 5.052 0 40 JKAB CC[C@@]1(C)Cc2nc3sc4c(=O)n(Cc5ccc(Cl)cc5Cl)cnc4c3cc2CO1 32090464 CZLDZLJYGWPDMJ-QFIPXVFZSA-N 460.386 5.603 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 32119080 OUPIJHZQEJELJX-UHFFFAOYSA-N 453.391 5.639 0 40 JKAB C[C@@H](OC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H](C)C(=O)c2ccccc2)n1)C(=O)c1ccccc1 32936499 XNGXWTSVRJXXJY-RTBURBONSA-N 486.955 6.076 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nccnc1N1CCC(Cc2ccccc2)CC1 33170157 NTHLXCHMXBPXGA-UHFFFAOYSA-N 462.619 5.065 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)COc3ccccc3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 33551190 QTUFPBZZENMBGX-LJQANCHMSA-N 476.642 6.477 0 40 JKAB CCCCc1ccc(NC2=NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)S2)cc1 35042767 HRQCETJHSWEVLK-KOEQRZSOSA-N 477.029 7.344 0 40 JKAB CCOc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1ccc(Br)cc1 35057158 PAHZGLXWLPBDIV-UHFFFAOYSA-N 499.268 5.961 0 40 JKAB CC[C@H]1CCc2c(c(-c3ccc(OC)cc3)nc3c(-c4ccc(Cl)cc4)c(COC)nn23)C1 35325666 XVXAEROXCQFOKP-KRWDZBQOSA-N 461.993 6.387 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3cc(C)ccc3C)=NC2=O)ccc1OCc1ccc(Cl)cc1 35645849 BPSDXVDUDMUMBK-MFKUBSTISA-N 493.028 7.017 0 40 JKAB Cc1ccc(CSCCNC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 44883259 VWLOTFLSJGEJLN-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB COc1ccccc1N(Cc1nc(-c2cccc(C)c2)oc1C)S(=O)(=O)c1ccc(C)cc1 48989243 ZVCJJFREMSEFEF-UHFFFAOYSA-N 462.571 5.671 0 40 JKAB CN(c1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)S(=O)(=O)c1ccccc1 59472918 KGLFYKPLXQEZQP-UHFFFAOYSA-N 470.594 5.354 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 67216771 KPRPGMGGOCSZSB-UHFFFAOYSA-N 496.828 6.138 0 40 JKAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2ccccc2OCc2ccccc2)CCO1 96118017 ARLISIPPBWDTOG-FDDCHVKYSA-N 479.602 5.073 0 40 JKAB O=C(Nc1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)s1)[C@@H]1COc2ccccc2O1 96346586 BYEMVUXUZORKPL-FQEVSTJZSA-N 465.918 5.429 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2)NC(=O)NC1CCCC1 97656532 AFMCNGQGYIWTFY-JZJYNLBNSA-N 483.568 5.037 0 40 JKAB Cc1cccc(C)c1-n1nnnc1C1(N(Cc2ccccc2)Cc2ccccc2)CCCCC1 102175029 XNGSTNDTCTUHCW-UHFFFAOYSA-N 451.618 6.141 0 40 JKAB Cc1ccc([C@H]2Nc3ccccc3N=C3C[C@@H](c4cccc(Br)c4)CC(O)=C32)cc1 102861738 MOZIQKIAOURKJM-NIYFSFCBSA-N 459.387 7.387 0 40 JKAB Cc1c(Cl)cnc(NC(=O)COC(=O)C23C[C@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)c1Cl 104599132 SLSNTIMPLKHFDP-NHNLOJCESA-N 473.400 5.717 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 106687033 YGQHIUUXRSKXAG-WQRHYEAKSA-N 466.784 6.128 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(Cl)cc3Cl)C2=O)cc1 106701590 BHFNVRHLSNNBMG-FMCGGJTJSA-N 484.404 7.117 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(Cl)c1O 106722726 NMHWERLTWSVHKY-SXGWCWSVSA-N 468.756 5.443 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1cc(Cl)ccc1C 108982146 BBIXPSYDLGVZBQ-QHCPKHFHSA-N 498.004 5.434 0 40 JKAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CCCC)C(=O)O)C2=O)cc1 110708461 WONHOEKFUCEYPC-HTNUNKGTSA-N 463.665 6.271 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OCc1cccc2ccccc12 113833487 HVTRLKLKVCGYNJ-YZSQISJMSA-N 467.546 6.668 0 40 JKAB CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3O[C@]4(CC[C@H](C)CO4)[C@@H](C)[C@@H]32)C1 118920683 BNSKYFUGMLMCLM-DLISSUPSSA-N 486.737 7.145 0 40 JKAB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@H](CC)C(=O)O)C2=O)cc1OCC 222168438 CCYYHYINUNJGDC-RDAULUQDSA-N 493.691 6.278 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222591177 AXRAMSIJSJUKAY-NRFANRHFSA-N 465.421 5.321 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 222702406 PLVJCHHCRPNCHG-JOCHJYFZSA-N 479.448 5.828 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 222800198 KGPYQMDBRLMPCD-HXUWFJFHSA-N 490.258 6.175 0 40 JKAB C[C@@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 222841162 MTOKOEXQLDVTOE-NRFANRHFSA-N 453.026 5.697 0 40 JKAB C[C@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222923523 GOBLQLSTNAYQMG-FQEVSTJZSA-N 462.615 5.023 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1C1CCCCC1 223115956 XVNSSZFWOMORPL-GOTSBHOMSA-N 472.441 6.954 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3cccc(OC(C)C)c3)cc2)S(C)(=O)=O)c1 223251930 FSDLYVDBCXRUCT-UHFFFAOYSA-N 466.603 5.309 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1C(C)C 223313647 PVDSGXCYOPWTRG-FQEVSTJZSA-N 480.630 5.727 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 223328193 VVHNPBANLLKQBW-GOSISDBHSA-N 465.421 5.323 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1 223395863 JOPAWOCXOFRQSN-UHFFFAOYSA-N 454.035 6.739 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC(C)(C)Cc3ccccc3)ccc2Cl)c1 223489496 DUZSFFHTKQXKJX-UHFFFAOYSA-N 456.995 5.200 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 223542394 DXQAQMZWCDZFOK-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223834756 PMPPWRUXTRFLPV-LJQANCHMSA-N 492.019 5.177 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223996210 YOYCKJMYWPHIIG-IZLXSDGUSA-N 495.652 5.933 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)s1 224117011 KLUNHUJYHSRFAS-MZXZQTHYSA-N 497.133 6.764 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 224146664 GCJDEZIDJXGYKO-MUUNZHRXSA-N 456.630 5.321 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224316847 BQONMUFUEBOODS-SFHVURJKSA-N 481.489 5.725 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1C 224456735 HKKIJSKAYMMDIJ-AREMUKBSSA-N 490.619 5.376 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccc(C)c(C)c1 224621491 NNQQFINTRNWKMT-UHFFFAOYSA-N 472.354 6.435 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 224627982 SJIIWHRGONJHFH-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1 224667381 VDOFXJCPWMGHQM-FQLXRVMXSA-N 496.680 7.359 0 40 JKAB Cc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224734207 QUCIYYWZFZGMRN-FQEVSTJZSA-N 473.082 5.997 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224786186 CYMMYVJNPRUEDQ-MHZLTWQESA-N 472.629 5.155 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224819168 HSKDBYKHFKKOMO-MHZLTWQESA-N 472.629 5.155 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 225068377 LOBGAFVHWUQWII-HHHXNRCGSA-N 480.718 6.101 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1 225169117 RLYWVTJNAJRVSR-FQEVSTJZSA-N 454.586 5.194 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1 225250667 FVSUTDGVMQCVJO-DLBZAZTESA-N 497.488 5.567 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 225251303 LOENFQGVLOMWGZ-VWLOTQADSA-N 451.010 5.759 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225297980 WCWGLWZTYCAZRH-XMMPIXPASA-N 491.503 6.557 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 225352241 UTUGNGFAIMOTLU-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 225399411 OWTQKWILFURBRV-MUUNZHRXSA-N 491.075 6.056 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c(C)[nH]1 225699306 MGSRHISBKHFPFX-CLJLJLNGSA-N 469.614 5.181 0 40 JKAB FC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975323 NXVPQRGBHQUPIG-UHFFFAOYSA-N 483.991 5.547 0 40 JKAB CC(C)c1ccc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(-c3cccc(Cl)c3)n2)c1 257203488 AQHOMWBMHXBGIX-UHFFFAOYSA-N 464.924 6.586 0 40 JKAB COc1cccc2c1OC(C)(C)[C@H]1CC[C@H](C3CCN(Cc4ccccc4OCC(=O)O)CC3)O[C@H]21 257288307 PTRVJMKEAKKNQT-CAKYRVLISA-N 495.616 5.078 0 40 JKAB CC(C)c1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)cc1 260834468 MEWIRKQNYBGCEA-JOCHJYFZSA-N 490.669 5.762 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2C)cc1C 408547621 KEXIKXZADXXAIC-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)Cc2ccccc2)cc1Cl 408584847 VVRQHSOGWKRILL-UHFFFAOYSA-N 495.000 5.331 0 40 JKAB CCn1c(S/C(=C\c2ccc(Br)cc2)C(=O)O)nnc1-c1ccc(Cl)cc1 408633944 OBCUWZFNMLIBQY-WJDWOHSUSA-N 464.772 5.599 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Cl)cc2Cl)cc1 408676356 NIDPPOJKMPSDJR-UHFFFAOYSA-N 453.325 6.133 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccc(Cl)cc1 408682527 YSWZDUNGCHKORH-UHFFFAOYSA-N 489.062 5.817 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2cccc(Cl)c2C)n1 408696953 CPWVBDWEWCMDTO-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB CC1CCN(C(=S)Oc2ccc(C(=O)Nc3ccc4nc5c(nc4c3)CCCC5)cc2)CC1 408978015 XQLGTYGIQDLURD-UHFFFAOYSA-N 460.603 5.157 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C1=O 409051674 DPOXPULERVOZPM-LSCVHKIXSA-N 456.778 6.671 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C1=O 409053327 BWPDGPLZJMECAL-YCIYHOANSA-N 450.321 5.096 0 40 JKAB Clc1cccc(COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)c1 409109702 JMGQXSBFMZIGLA-UHFFFAOYSA-N 450.365 7.977 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(C)c3)n(-c3cccc(C)c3)c(=O)c2c1C 409114257 IOQWIUYALQHNQV-UHFFFAOYSA-N 477.655 6.056 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 409122436 YNWWNZWOOIPHOZ-UHFFFAOYSA-N 487.021 5.614 0 40 JKAB Cc1cc(C)c(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c(C)c1 409233829 HWYKWESCOXUGRQ-OAQYLSRUSA-N 450.604 5.223 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O 409250051 VWJAOPMSOSDRKX-WOJGMQOQSA-N 470.349 5.784 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Oc1ccccc1 409335653 LEGZENMNZLKOTD-KHHRZPJVSA-N 494.635 6.493 0 40 JKAB CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409336917 QQMFYPKMGQYVPQ-NCXFUVICSA-N 494.701 5.795 0 40 JKAB O=C1S/C(=C\c2cccc(OCCOc3ccccc3)c2)C(=O)N1c1cccc(Cl)c1 409344706 JSHHBUSQVSRWCR-JCMHNJIXSA-N 451.931 6.039 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409363601 UWCSLAHDPUTFBL-UHFFFAOYSA-N 461.056 5.732 0 40 JKAB CCCCc1ccc(-c2c(C(=O)O)n(Cc3ccc(Br)cc3)c3ccc(Cl)cc23)cc1 504660291 ZRLUAOVSAXLLPJ-UHFFFAOYSA-N 496.832 7.813 0 40 JKAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(c2cccc(Nc3ncc(Cl)s3)n2)CC1 585263671 ZTVLCDVEFVPVGG-IBGZPJMESA-N 494.061 5.190 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC(C)(c4csc5nccnc45)CC3)c2C)cc1 585294253 TZJJWWLVXPOVSR-UHFFFAOYSA-N 457.599 5.869 0 40 JKAB O=C(c1ccc(Cn2ccnc2)o1)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643557180 KEYXWPROQXPXOO-UHFFFAOYSA-N 474.605 5.264 0 40 JKAB Fc1ccccc1CN1CCOc2ccccc2CCCCC2(CCN(Cc3nccs3)CC2)C1 643579202 UODDIVSBLBCQDX-UHFFFAOYSA-N 493.692 6.172 0 40 JKAB O=C(O)c1cnc([C@H]2CCCCN2Cc2ccc(F)c(Cl)c2)nc1COc1ccccc1Cl 2037873376 FPDVHGYYWOTXPA-OAQYLSRUSA-N 490.362 5.927 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2cccc(Cl)c2)cc1 882810 NEZBQWBFFJROGQ-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CCCc1nc2sc3c(SCC(=O)N(C)c4ccccc4)ncnc3c2c2c1CCCC2 1240322 LBBXSJCAWLPDMC-UHFFFAOYSA-N 462.644 5.826 0 40 JKAB Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2cccc(F)c2)cc1 1331640 DMUYSOAICWCNFU-MHZLTWQESA-N 472.585 5.829 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)Cc1cccs1)c1cccc(Cl)c1 1333707 QQXKCWQWRGJJSC-JOCHJYFZSA-N 459.036 5.839 0 40 JKAB Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1C 1371191 CAWBZAFOPMUCIJ-UHFFFAOYSA-N 463.940 6.172 0 40 JKAB O=C(c1ccccc1)N(c1c(Cl)c(Cl)c(O)c(Cl)c1Cl)S(=O)(=O)c1ccccc1 1797957 MSXZOWJZNTWBMS-UHFFFAOYSA-N 491.179 6.042 0 40 JKAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCCC2 2082084 VZGGWBVHDFDVAZ-HNNXBMFYSA-N 450.000 5.950 0 40 JKAB O=C(NCc1ccccc1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1 2118278 PMHAITLXVMEWEC-UHFFFAOYSA-N 456.343 6.076 0 40 JKAB biogenic Cc1cc(Oc2ccc(C(F)(F)F)cc2NC(=O)NC(Cl)=C(Cl)Cl)cc(C)c1Cl 2143717 TUNBSGJDHXTTJK-UHFFFAOYSA-N 488.120 7.732 0 40 JKAB Clc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Br)cc2)N2N=CNC2=N3)cc1 2253448 QKRPAHWRLIRECK-PKTZIBPZSA-N 491.776 5.907 0 40 JKAB O=c1n(Cc2ccc(Cl)cc2Cl)c2ccccc2n1Cc1ccc(Cl)cc1Cl 2312355 VQVHKZCGKRFTAD-UHFFFAOYSA-N 452.168 6.513 0 40 JKAB C[C@@H](NC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12)c1ccccc1 2359311 SFRCKCQITSNQDY-CQSZACIVSA-N 476.367 5.954 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)s1 2406177 URWWALKSOJNSBW-KRWDZBQOSA-N 492.771 5.917 0 40 JKAB CCOc1cc2c(cc1OCC)[C@@H](c1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)C(=O)C2 2420763 SDHHEDHHIGTIHD-HHHXNRCGSA-N 481.976 5.833 0 40 JKAB Cc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2430592 ICCWSHYUSIQQAC-QFIPXVFZSA-N 456.498 5.908 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 2450951 XEFBMCAAXSQOSQ-UHFFFAOYSA-N 488.613 5.511 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2-c2ccccc2)c1 2628143 LBWPORZMUCZXQW-UHFFFAOYSA-N 460.559 5.065 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)cc1 2715965 LSBYTDUDHFMRNK-UHFFFAOYSA-N 485.565 5.488 0 40 JKAB O=C(Cc1ccc(F)cc1)Nc1cc(Sc2ccccc2)cc(S(=O)(=O)c2ccccc2)c1 2765689 FJAWEHQHJJMTGG-UHFFFAOYSA-N 477.582 5.991 0 40 JKAB COc1cccc(Cn2cnc3c(NS(=O)(=O)c4ccccc4Cl)c(C)c(C)cc32)c1 3133398 GDQZXLYBWFZALW-UHFFFAOYSA-N 455.967 5.164 0 40 JKAB COc1ccccc1NC(=S)NNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 3205847 BODZVACDGFMDCM-UHFFFAOYSA-N 463.499 5.792 0 40 JKAB Cc1ccc(-c2c3c4n(c(COc5ccccc5)nn4c2C(=S)NCC(C)C)CCCC3)cc1 3227392 OMOURHUHSWNYPW-UHFFFAOYSA-N 472.658 5.948 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1cc(C)ccc1C)c(C)n2C(=O)c1ccc(Cl)cc1 3235060 ANRGKJMSWHFGJS-UHFFFAOYSA-N 460.961 6.098 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCc1c(Cl)cccc1Cl 3294208 NKYGMLXSPFAAON-UHFFFAOYSA-N 456.756 7.527 0 40 JKAB CCCCCCNC(=O)c1c(N)n(-c2ccc(OCCCC)cc2)c2nc3ccccc3nc12 3310970 XQWGXZBGZLQUTC-UHFFFAOYSA-N 459.594 5.645 0 40 JKAB COC[C@H](C)n1c(S[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccccc2c1=O 3314776 PHFAHJWRHQCUJY-QWHCGFSZSA-N 466.390 5.030 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3cccc(Cl)c3Cl)N=C2SCC(=O)N2CCCC2)cc1 3321404 HSSYAWCKAIPOBF-UYRXBGFRSA-N 474.413 5.401 0 40 JKAB CCc1ccc(OCc2nnc(SCc3cc(C(=O)OC)c(C)o3)n2[C@H](C)c2ccccc2)cc1 3345836 FRVRJYVCCUWBCC-GOSISDBHSA-N 491.613 6.009 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C(=O)Nc1nc(-c2ccccc2)cs1 3346160 QBVCOVZTXDPHTK-INIZCTEOSA-N 477.659 6.022 0 40 JKAB CC(=O)[C@@H](Sc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)c1ccccc1 3364005 YISHWTYBUJCZLT-HSZRJFAPSA-N 488.663 6.592 0 40 JKAB Cc1ccc2c(CN(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc(=O)oc2c1C 3382388 ZOSOQQHGJCNUQH-UHFFFAOYSA-N 452.860 5.153 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)c1C 3655506 OTWBRHRDRHWDNA-KRWDZBQOSA-N 492.369 6.449 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3cc(Cl)ccc3C)sc2c1 3667281 UFJHMWNZBWISHJ-UHFFFAOYSA-N 498.029 6.250 0 40 JKAB CCOc1cc(-c2[nH]nc(-c3ccccc3)c2-c2nc3ccccc3[nH]2)cc(OCC)c1OCC 5920888 RSIXDXKFBVBZFY-UHFFFAOYSA-N 468.557 6.483 0 40 JKAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCCC4(CCCCC4)C3)cc2c1 6149209 SOCYPFSAJOVYNO-XMMPIXPASA-N 492.668 5.194 0 40 JKAB O=C(/C=C\c1ccccc1)Nc1ccc2nc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)[nH]c2c1 6460293 NKDCOFBHGMELTM-ZZUVKVOASA-N 484.559 6.534 0 40 JKAB C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](C=C[C@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)(OC2=O)[C@H]13 8214942 UVBLDLGZDSGCSN-CVBPFEHNSA-N 454.695 6.540 0 40 JKAB biogenic,in-vitro CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1cc(C)c2ccccc2n1 8433124 YVEFFXDJZRUIFG-UHFFFAOYSA-N 468.625 6.241 0 40 JKAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)/C(=C\c3ccccc3)CCC2)cc1 8442487 WORNVIABNYABSF-UHQLJKFLSA-N 490.628 5.491 0 40 JKAB C[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)N[C@@H](C)c1ccc(F)cc1 8705441 LUPJSFBYCRJDKC-RYUDHWBXSA-N 461.971 6.102 0 40 JKAB CSc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)c1 8758207 FKXSUNYJSSYSST-FQEVSTJZSA-N 457.599 5.666 0 40 JKAB O=C1C[C@@H](/C=C/c2ccccc2)Cc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ncc21 8758926 NAYOXRWTGKPNEX-XTXLJPNXSA-N 478.518 5.281 0 40 JKAB Cc1ccc(C(=O)[C@@H](Sc2nc3ccccc3c(=O)n2CCCO)c2ccc(C)cc2)cc1 8763021 YLPKZLYAZZABMH-VWLOTQADSA-N 458.583 5.112 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1 8833103 INDVVOPYKNXGLB-UHFFFAOYSA-N 480.037 5.493 0 40 JKAB CCN(CC)c1ccc(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)cc1 8833233 CJWYJEAIAMTJIM-UHFFFAOYSA-N 486.435 5.584 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)c(F)c1F 8899388 AQPRKHFDGVVTOU-UHFFFAOYSA-N 485.220 6.619 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OCc4ccccc4Cl)cc2)N3)C1 8928050 WGAHODUWFBDLAV-JOCHJYFZSA-N 453.995 5.787 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)n1C 8966216 JGHUZDOTZNADSG-GOSISDBHSA-N 479.656 5.384 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)cc3O)oc2c1 9064852 MCNZRLUHHSZPDG-UHFFFAOYSA-N 451.935 5.597 0 40 JKAB COc1ccc(-c2noc(CN(C)C(=O)N3c4ccccc4Sc4ccccc43)n2)cc1OC 9095330 QAMJHEFQNXNZTL-UHFFFAOYSA-N 474.542 5.609 0 40 JKAB CCc1cccc2c(C(=O)CSc3nnc([C@@H](C)N(C)C)n3-c3ccc(Cl)cc3)c[nH]c12 9101835 LCMBRBCKNYVLBX-OAHLLOKOSA-N 468.026 5.562 0 40 JKAB COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)COc3ccc(C)cc3)c2)c2ccccc12 9111508 QCSBPBVDTDDBDX-UHFFFAOYSA-N 482.584 5.622 0 40 JKAB CCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc(Cl)cc1 9139669 PSGPIAVRXPTARD-UHFFFAOYSA-N 454.905 5.758 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)c3cc(Cl)ccc3Cl)o2)cc(OCC)c1OCC 9274781 WKDGXGFIHUKDJZ-UHFFFAOYSA-N 466.321 5.492 0 40 JKAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(Cl)c(C(F)(F)F)c1 9283336 ZMOIRXUMIQTNNY-UHFFFAOYSA-N 458.918 5.553 0 40 JKAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9295083 JORMGEWPTXJISF-PMACEKPBSA-N 475.540 5.210 0 40 JKAB CCOc1cc(/C=C2/SC(=O)NC2=O)c(Br)cc1OCc1ccc(Cl)cc1 9323838 CIYCCLUYCOXVCM-CAOOACKPSA-N 468.756 5.404 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C(C)C)cc2)N2NC=NC2=N3)c(OC)c1 9345199 JJGBWEFTVBXQRK-IZLXSDGUSA-N 480.568 5.631 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)c4cccs4)nn32)cc1 9346302 HPFPLCIUCCYQGK-OALUTQOASA-N 465.966 5.400 0 40 JKAB COc1ccc(C(=O)N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c2ccccc2OC)cc1 9354508 CRQAJBISSOFFAK-UHFFFAOYSA-N 494.547 5.190 0 40 JKAB COc1ccc(C(=O)Nc2nc3ccccc3n2CCOc2ccc(Br)cc2)cc1 9380528 WWGRVMWARQWHSY-UHFFFAOYSA-N 466.335 5.139 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccc(C(C)C)cc1)N(C(=O)Nc1ccc(Cl)cc1)CC2 9391347 MNFIGUVEWGJKEZ-RUZDIDTESA-N 495.019 6.691 0 40 JKAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1 9480900 PHGMQAKMQCIVKL-UHFFFAOYSA-N 455.587 5.818 0 40 JKAB CC(=O)Nc1ccc(SCc2nc3scc(-c4ccc(Br)cc4)c3c(=O)[nH]2)cc1 9507111 IEPSIAXKJMRAIV-UHFFFAOYSA-N 486.416 5.665 0 40 JKAB O=c1c2ccccc2nc(SCc2cc(=O)n3ccsc3n2)n1-c1ccc(Cl)c(Cl)c1 9539905 XLBLFVRFIYPSNQ-UHFFFAOYSA-N 487.393 5.054 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2C[C@@H](C)C[C@@H](C)C2)n1-c1ccc(Cl)cc1 9562961 MFSOONILEKKNBV-CALCHBBNSA-N 471.026 5.193 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(Oc4ccccc4)cc3)c2C(=O)OC)C1 9639113 UFJWQGCBPLXLQC-UHFFFAOYSA-N 480.542 5.094 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccccc2F)cc1 9679414 VUAQWXNEXOXEKM-AREMUKBSSA-N 485.515 5.541 0 40 JKAB COc1cc(/C=C/C(=O)N(C)Cc2nc3ccccc3s2)ccc1OCc1c(C)noc1C 9739875 AMMBQWHPCHXVMN-ZRDIBKRKSA-N 463.559 5.161 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)cc2)cc1 9790590 XLOMRMHECBJIDO-UHFFFAOYSA-N 485.540 5.774 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1 9906676 WRBZPXXTMCVSLQ-UHFFFAOYSA-N 467.554 5.018 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc2Cl)cc1 10112009 KWYYORPKXYUAET-SFHVURJKSA-N 485.049 6.238 0 40 JKAB COc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1 10272488 VFJRJJWUCCDMSF-UHFFFAOYSA-N 482.483 5.443 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)cc2)cc1 10882808 ZDTGJZWBOYHPPD-UHFFFAOYSA-N 487.625 5.321 0 40 JKAB O=C(NC[C@H](c1cccs1)N1CCCCCC1)c1cc(-c2ccc(Br)cc2)on1 11905284 NXBOPWZYVXVNJR-LJQANCHMSA-N 474.424 5.513 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)cc1 12193206 QUXRQPPQOGBFMF-VIZCGCQYSA-N 486.612 6.905 0 40 JKAB COc1ccccc1NC(=S)N=P(N1CCCCCC1)(N1CCCCCC1)C(C)(C)C 12524537 SEYKTNQJPFGHOH-UHFFFAOYSA-N 464.660 6.974 0 40 JKAB COc1ccc(-c2nc(CN3CCN(c4nnc(-c5cccs5)c5ccccc45)CC3)cs2)cc1 12736793 GKKFOHUVNUGVEG-UHFFFAOYSA-N 499.665 5.813 0 40 JKAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N1c2ccccc2SC[C@@H]1c1ccccc1 12768142 BUTPBLHSACUMST-IEBWSBKVSA-N 484.672 5.101 0 40 JKAB Cn1cc(-c2csc(COc3cccc(C(F)(F)F)c3)n2)cc1C(=O)C(Cl)(Cl)Cl 12955825 HVEZVZPBNBWPQQ-UHFFFAOYSA-N 483.726 6.299 0 40 JKAB CCN1CCN(c2nc(/C=C/c3ccc(Br)cc3)nc3sc4c(c23)CCCC4)CC1 13145584 MEXZDRKOTKPHTL-FMIVXFBMSA-N 483.479 5.645 0 40 JKAB COc1ccc(Cc2nc(N[C@@H]3CCC[C@@H](C)[C@@H]3C)c3c4c(sc3n2)CCC4)cc1OC 13146343 UKNRZCHDOZOWPE-JTDSTZFVSA-N 451.636 6.025 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13497721 YRVFFVXFQHBKCG-RUZDIDTESA-N 483.033 5.786 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c(OC)c1 13498121 NYJKOPYCATTXLL-AREMUKBSSA-N 496.604 5.280 0 40 JKAB COc1ccc(CCNC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)cc1OC 13502683 QSAKKDNQWCNVEU-UHFFFAOYSA-N 472.610 5.294 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2)cc1 13669487 DMTSGPBWZANHPF-NRFANRHFSA-N 494.657 5.456 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1[C@H](C)Oc1ccccc1 13850213 LEGXNSVZXQPNKX-LBPRGKRZSA-N 485.824 6.129 0 40 JKAB Cc1nc(-c2ccc(OCC(=O)Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)cc2)no1 14169375 DEAJLUNQOFBHBX-UHFFFAOYSA-N 496.445 5.334 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3cccc(C)c3)o2)cc1 14240879 ODJSWKQDQQSLQD-DEOSSOPVSA-N 484.581 5.524 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)cc1 14269888 MRTPUYUARXLNDB-UHFFFAOYSA-N 470.381 6.491 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1 14270545 KAVRISDMANPJQR-UHFFFAOYSA-N 450.951 5.409 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14272032 CXGNOMANEKTIOW-UHFFFAOYSA-N 459.354 6.540 0 40 JKAB Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)n(-c2nc3ccccc3n2Cc2ccccc2F)n1 14360458 UWTMMDJLQKEFGN-UHFFFAOYSA-N 481.575 6.268 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1)c1ccccc1C(F)(F)F 15911156 MDKQYXPVCOXLCZ-UHFFFAOYSA-N 478.883 5.846 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 15999249 FYVWOXLHBWEHRJ-GURVGDRESA-N 494.566 5.414 0 40 JKAB CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)cc1 16732370 IAPAKWMBEGPERR-BWAHOGKJSA-N 483.593 5.124 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)cc1Cl 16845052 BHYFNZCFHVATBD-UHFFFAOYSA-N 471.991 5.055 0 40 JKAB C[C@@H](CNC(=O)CC(C)(C)CC1=Nc2ccccc2S(=O)(=O)N1)CSc1ccc(Cl)cc1 17113776 QQNYMODFTAANJN-INIZCTEOSA-N 494.082 5.013 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccc(C)cc2)cc1 19856188 CDVOMGZMXQGCJQ-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccc(Cl)cc1 20024629 HWKIWMAUSQLBOF-IBGZPJMESA-N 483.033 5.292 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cc(Cl)ccc2OC(F)F)n2ncnc2N1 20133551 JZBGKCYGKGBUNZ-LJQANCHMSA-N 459.884 5.077 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4F)cc3n2)c(C)c1 20611097 XDJAWZFGOLBNOJ-UHFFFAOYSA-N 461.541 5.040 0 40 JKAB Cc1cc2nc(-c3cccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)c3)oc2cc1C 20808440 MTEGZWXSABVFRY-UHFFFAOYSA-N 479.374 6.670 0 40 JKAB CCCn1cnc2nc(CSc3ccccc3NC(=O)Nc3ccc(F)c(Cl)c3)cc(=O)n21 21800959 KUUBINUXBBSKHL-UHFFFAOYSA-N 486.960 5.030 0 40 JKAB CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1ccccc1F 22110181 QRJUFDYUNGOVDG-UHFFFAOYSA-N 484.984 6.122 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)c1 22706296 UEWHTCVDHAUZMZ-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB O=C(OCc1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc(I)c1 22708963 XEPSMEGUZFWIES-UHFFFAOYSA-N 473.093 6.215 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1 22740775 IBFCEEZZTIIPPV-UHFFFAOYSA-N 483.549 5.792 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cc(Cl)ccc2OC)cc1 22751138 YBLZYOHQAQOHOL-UHFFFAOYSA-N 492.786 6.679 0 40 JKAB CC[C@H](C(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1)c1ccccc1 22974590 NMMPXDKKUXIIRD-FQEVSTJZSA-N 470.978 5.128 0 40 JKAB Cc1nc(C2CC2)nc2sc(C(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)c(C)c12 22992590 ZUYONDZOKSZJTO-GOSISDBHSA-N 451.983 5.092 0 40 JKAB C[C@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1 24829542 ZMIDWOGXWBEWLO-HNNXBMFYSA-N 459.472 5.009 0 40 JKAB COc1ccc(Sc2cc3c(cc2NC(=O)c2ccc(C(C)(C)C)cc2)n(C)c(=O)n3C)cc1 28049324 HSVYQSPVMDCFGR-UHFFFAOYSA-N 475.614 5.587 0 40 JKAB C[C@@H]1Cc2cc(-c3cc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)no3)ccc2O1 28287014 ZRPNKQKWJHZSIX-OAQYLSRUSA-N 479.580 5.212 0 40 JKAB COc1cccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 31903662 HACBKVPRGCDVOZ-IBGZPJMESA-N 475.976 5.688 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1 32115418 MICGHQVMMCUIQS-UHFFFAOYSA-N 499.970 6.851 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(C)c(F)c2)cc1F 32838867 JJLVXVFNHQQGQW-UHFFFAOYSA-N 484.524 5.108 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cccc(F)c4)cc3s2)c1 33019132 MILZQEAMPBNGIF-UHFFFAOYSA-N 480.590 6.427 0 40 JKAB CCOc1ccc(NC(=O)Nc2ccc3nc(-c4ccc(F)cc4)cc(OCC(=O)OC)c3c2)cc1 33278613 OBMUCXARORPSRT-UHFFFAOYSA-N 489.503 5.635 0 40 JKAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4ccc(Br)cc4)CC3)ncn2)cc1 33311996 RDVGFTAMDHMAPL-UHFFFAOYSA-N 495.421 5.127 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2ccccc2Cl)cc1 33499641 VGLWWALNZASPHQ-JOCHJYFZSA-N 483.977 5.125 0 40 JKAB CN(C)S(=O)(=O)c1ccc(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)cc1 33744596 NYPKNCWQUVPJLS-VPUHVDIBSA-N 499.636 5.374 0 40 JKAB CCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)C1=O 33757757 BCXZCHYNMYLKKF-ULJHMMPZSA-N 494.613 5.347 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccccc1Br 34932273 JLYJUOFRKNTXOG-UHFFFAOYSA-N 455.695 5.155 0 40 JKAB Cc1ccc(OCC(=O)Nc2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)cc1C 35671774 JSXOFWMPDMTRQY-UHFFFAOYSA-N 457.555 5.697 0 40 JKAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)NC[C@H](c1c(F)cccc1Cl)N1CCCC1 40090750 YZJYRMRQMHMCML-QGZVFWFLSA-N 466.022 5.401 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(C(C)(C)C)cc2)c(C)c1 45912729 SUHKIHOJPZVWTB-UHFFFAOYSA-N 476.690 5.596 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)CC1 57313644 QTRUFCNCKLMCCN-FBMGVBCBSA-N 491.591 5.869 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)cc(C)c1 57488317 IITDJSRUIVSBOU-UHFFFAOYSA-N 465.600 5.112 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3Cc3ccccc3)cc2c1 57642833 IQPLQRLNPJDSIR-UHFFFAOYSA-N 499.018 5.036 0 40 JKAB Cc1oc(C)c(C(=O)Nc2nc(-c3ccc(NC(=O)C(C)(C)C)cc3)cs2)c1Br 62564065 ZCZVAVCOVCBYCF-UHFFFAOYSA-N 476.396 6.019 0 40 JKAB O=C(N[C@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1)[C@@H](c1ccccc1)C1CCCC1 67192437 FOYRQNVOORUIOC-ZWXJPIIXSA-N 459.633 7.728 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3cc(C)[nH]c3c2=O)cc1 67236976 JKQZYIQYTMKGOT-UHFFFAOYSA-N 472.492 5.080 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)Nc1ccc(F)c(F)c1 67689412 JVDDLLRFKZZNQG-UHFFFAOYSA-N 471.916 5.107 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2cc(C)ccc2OC)cc1 71328103 VGAJAVLZJITGJV-UHFFFAOYSA-N 493.673 6.416 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@@H]2CCCCN2C(=O)OCc2ccccc2)cn1)C1CC1 72215352 XFOSIQRZJYYXJP-QFIPXVFZSA-N 451.567 5.849 0 40 JKAB Cc1noc(C)c1CNc1c(S(=O)(=O)c2ccc(F)c(Cl)c2)cnc2cc(F)ccc12 98212685 MRXMTOJSTLENOJ-UHFFFAOYSA-N 463.893 5.216 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(Cl)cc1Cl 101371720 WHRHGABWYLCPHD-XRHLQHRESA-N 477.391 7.563 0 40 JKAB COC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 102186806 RCNNOBSFNMPDLB-FEHORTKBSA-N 469.603 5.493 0 40 JKAB CCc1ccccc1[C@H](CC(=O)OC)N[C@H]1C2=C(CCCC2)C(=O)N1[C@H](C)CCc1ccccc1 103204077 AAQWUXAIKSJXNF-WTILKEDBSA-N 474.645 5.503 0 40 JKAB O=C(Nc1ccc(Br)cc1C(F)(F)F)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 103716535 XLJJKJKKSZYEKG-JTQLQIEISA-N 461.665 5.113 0 40 JKAB C[C@@H]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@@H]1c1ccccc1 104121333 GCOKRXFNFSQDRI-CMVGPNDKSA-N 474.647 9.642 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC(=O)c1ccc(Cl)cc1 107680405 PMELYYDPUGRWDS-UHFFFAOYSA-N 495.782 5.164 0 40 JKAB CCc1ccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)cc1 108423172 FRBOOYNCWBDXMZ-UHFFFAOYSA-N 464.569 5.829 0 40 JKAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)O)C2=O)cc1OCC 110708313 IHPKIIKNDZUZED-RUAUKMDKSA-N 465.637 5.499 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)cc1Cl 138896433 XKFHMDWUVUQQBD-UHFFFAOYSA-N 450.922 5.275 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 222594620 ITNHQEVKDGWFFP-NRFANRHFSA-N 451.007 5.044 0 40 JKAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 222931712 XLJPQPHHHMAWNV-RTWAWAEBSA-N 455.425 5.263 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCSCc1cccc(Cl)c1 223043802 UKJREOVQMRWNEB-JCMHNJIXSA-N 471.047 5.530 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 223060978 CJFCZNMBWXMJSN-QZTJIDSGSA-N 465.421 5.484 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 223123014 QYFULNIUZMXPRA-MUUNZHRXSA-N 456.630 5.519 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223175175 WOMICPKRMVIGSC-JOCHJYFZSA-N 461.071 5.934 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1 223203758 DJTFYGNBFPONQU-HZPDHXFCSA-N 497.886 5.527 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1)c1ccc(OC)c(C)c1 223229906 MMJQJXSSDNLPBI-SANMLTNESA-N 494.657 5.468 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 223260551 BBIYKYNLJSMAPH-YIXXDRMTSA-N 474.670 5.475 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223283040 HFHMIRUSGOXYBZ-GOSISDBHSA-N 462.204 5.396 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 223366018 RYMVPVIJMGLDQO-CUBQBAPOSA-N 472.629 5.237 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2C)cc1C 223403538 CRFZRTGHSRLQMS-UHFFFAOYSA-N 478.599 5.183 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223413920 YBCWSCQVPRXGNY-FTJBHMTQSA-N 472.614 5.323 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223432764 OZMODRSABVODFP-DEOSSOPVSA-N 454.630 5.778 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n(-c2ccccc2)c1C 223480402 RCHYVRZUNLSFDI-FTJBHMTQSA-N 453.615 5.365 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(=O)(=O)c2ccc(C)cc2)cc1 223546546 KABHSVSIFRDVIC-UHFFFAOYSA-N 484.577 6.037 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)ccc1C 223584985 CVZZCGCHIKGNRL-NEKDWFFYSA-N 491.075 6.054 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)cc1 223828788 FZXMHXXZOIAYOM-DQEYMECFSA-N 456.571 5.154 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223851202 KTNMZKGRDDYFAW-NRFANRHFSA-N 493.431 5.378 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2CCOCC2)cc1 223942718 VSMDXSJXOKMHSD-WUFINQPMSA-N 495.652 5.194 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 224186605 ZYOKEQSMNCGOSL-AREMUKBSSA-N 458.602 5.393 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 224194132 ZQSZGBFKNLQFRL-IZZNHLLZSA-N 453.615 5.429 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 224308794 SDJQWTNWUVLCNP-RUZDIDTESA-N 497.466 6.091 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 224331702 YJYBMLFTXDHLAU-HHHXNRCGSA-N 492.660 5.534 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2Cl)cc1 224409471 KQEDODHUEXDJPP-UHFFFAOYSA-N 463.386 5.075 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccccc1OC 224576245 GTZMPSBBGAAXDK-UHFFFAOYSA-N 456.336 5.688 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224780640 AFHKGUMMFGLJCH-UHFFFAOYSA-N 492.519 5.095 0 40 JKAB Cc1cc(N(Cc2ccc(C(=O)NCC3CCCCC3)cc2)S(C)(=O)=O)ccc1Br 224791021 ZSMXFNYOCIBNHO-UHFFFAOYSA-N 493.467 5.034 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1cccnc1 224861653 PKGJXMZMAGPUFZ-DQEYMECFSA-N 490.032 5.479 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1Cl 224948962 DACYJFRJTWAEAU-DHIUTWEWSA-N 461.978 5.106 0 40 JKAB O=C(NCc1ccccc1Cl)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224949299 RWEDBJCQZWZVLS-UHFFFAOYSA-N 467.750 6.355 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 225005846 XAMPFCAZLHUNFV-DEOSSOPVSA-N 473.082 6.079 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 225097609 VQALRRODFXWXST-QZTJIDSGSA-N 465.034 5.353 0 40 JKAB CCc1cccc(CC)c1NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1 225284140 FVHVPTIIUVDEJB-PGMHBOJBSA-N 464.587 5.300 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 225288448 VZGHRBPSDNDBAU-SANMLTNESA-N 463.021 5.439 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225344138 TZRCLVYXFLGNQK-MSOLQXFVSA-N 493.475 6.002 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1Cl 225351647 CHEQIFHMMDDVNV-XMMPIXPASA-N 457.014 5.147 0 40 JKAB Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)ccc1Cl 225645041 SPEGLQFUKZZXNR-OAHLLOKOSA-N 471.812 5.276 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccs1)Nc1cccc2ccccc12 225698066 WARHRYDKTWDQIW-ZEQRLZLVSA-N 458.612 5.298 0 40 JKAB COc1ccc(-c2noc(CCC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)n2)cc1OC 225826481 OWRRISMNNLOOSM-UHFFFAOYSA-N 479.920 5.771 0 40 JKAB Cc1cc(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)ccc1Br 225854375 GIVZOBFAMTVKKN-UHFFFAOYSA-N 451.861 6.643 0 40 JKAB C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225978639 GOATVQLDAOULLC-MRXNPFEDSA-N 495.590 5.812 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Br)c1OCC 408559793 WPLJLVJHWZWCIN-IBGZPJMESA-N 456.789 5.679 0 40 JKAB CCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)n1CC 408560682 NKNKVCLFUBLRHP-UHFFFAOYSA-N 450.033 5.457 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)ccc3C)c(Cl)c2)cc1 408583941 KSOMUOOBKYXEKM-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)Nc1ccccc1 408630254 QOZKDRIWKGCOGZ-UHFFFAOYSA-N 456.567 5.315 0 40 JKAB CCn1c(S/C(=C\c2ccc(C(C)C)cc2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408633692 OOMZASRXWYJSAN-NHDPSOOVSA-N 453.564 5.323 0 40 JKAB C[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C1)C(=O)c1ccccc1 408637346 IUUPOUHAWFYJGY-IRLDBZIGSA-N 485.580 5.944 0 40 JKAB CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408647162 WNDKFYDOLQXOIE-HXUWFJFHSA-N 472.585 6.167 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(C)cc3C)cc2)cc1 408668572 UXZQBEYTWMCGLJ-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2C)cc1 408669850 PCJICXSJOHOKHW-UHFFFAOYSA-N 476.529 5.087 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1cccc(Cl)c1 408681777 SSOJXDCPVUTHBB-UHFFFAOYSA-N 470.205 5.485 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)nc1-c1ccc(F)cc1 408697697 LEFHCMYJSMBSKG-UHFFFAOYSA-N 484.314 5.728 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3Cl)cc2-c2ccc3ccccc3c2)cc1 408724086 DVFZPTYLWLYMOO-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S1 408800426 PFPDCNCIKNMQHW-UHFFFAOYSA-N 490.344 5.723 0 40 JKAB CCCc1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1ccc(OCC)cc1 408823340 DZBDATCBBXWNES-UHFFFAOYSA-N 456.564 5.439 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 408848303 VQSRXMGDOHCFLE-KGENOOAVSA-N 477.900 5.311 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4)c(OC)c3)C(=O)O2)cc1 409009063 SWTPAGZCJTWLCD-STZFKDTASA-N 477.900 5.311 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2ccc(C(C)C)cc2)cc1 409025326 TVSYPKIRNBPTGX-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Br)cc1 409091691 TUTMEJOLGLOEJW-STZFKDTASA-N 499.405 5.652 0 40 JKAB COc1ccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)cc1 409122266 ZVIQQESFCREOKZ-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)CSCc3ccccc3Cl)[C@](O)(C(F)(F)F)[C@H]2C1 409180255 VPWTWNLPZMLZOH-QEEYODRMSA-N 462.965 5.485 0 40 JKAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409181792 DYAUEMVECZLFCH-YQPQRSJBSA-N 479.624 6.374 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OC(F)F 409348901 PWFKJWJHCXSPJM-YVLHZVERSA-N 482.892 5.015 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3C(C)C)o2)cc1 409353896 UGCHPRAVKPKYOW-UHFFFAOYSA-N 490.423 5.828 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cc2cc(Br)ccc2o1 409354412 FAANTPQZTKQNSD-UHFFFAOYSA-N 475.343 5.344 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccc(F)cc2)cc1 409411237 VBYNYCSHFUNBHD-UHFFFAOYSA-N 476.957 5.020 0 40 JKAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CCC2CCCCC2)Cc2ccccc21 643581562 VAPIBEBUIIDRFF-UHFFFAOYSA-N 490.692 5.420 0 40 JKAB O=c1c(-c2noc(-c3ccc(F)cc3)n2)cn(Cc2ccccc2)c2cc(N3CCCCC3)c(F)cc12 1775966939 UDTVYIPNHDONFT-UHFFFAOYSA-N 498.533 6.035 0 40 JKAB C1=CCC2=C3C4=C(CCC5=C4CCCC5)OCCOCCO/C=C/O/C=C/O/C=C/O[C@@H]3C=CC2=C1 1875251940 REWIQSPGORGFEA-RQPYRFQNSA-N 490.596 6.553 0 40 JKAB O=C(C1CC2(C1)CC(c1ccccc1)C2)N1CCS[C@H]1c1ccc(OCc2ccccc2)cc1 1889296626 MMUIZZARMUGUHY-RERUELHHSA-N 469.650 6.814 0 40 JKAB O=S(=O)(O)CCCN1C(=CC=C2C(c3ccccc3)=Nc3ccccc32)Sc2ccccc21 2038375684 HACRXICLTXKWHB-UHFFFAOYSA-N 474.607 5.936 0 40 JKAB CC(=O)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O 2332242330 DKDIARNUOPAFKR-VMNJZLRASA-N 472.666 6.507 0 40 JKAB CC(=O)Nc1sc2c(c1[C@@H](c1cccnc1)N1CCC(Cc3ccccc3)CC1)CCCC2 1236032 NLLBKJXMHNGBNF-HHHXNRCGSA-N 459.659 6.024 0 40 JKAB O=C(Nc1ccccc1Cl)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335901 GQYDHSVCCFOENU-UHFFFAOYSA-N 475.932 5.187 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3C)cc2C)nnc1-c1cccs1 1342532 ZHCRUGDBGXWCMH-UHFFFAOYSA-N 491.642 5.626 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)[C@@H](c4ccccc4F)C3=C(O)C2)cc1 1409030 FONMMFZSDPCAHI-WRGVRERRSA-N 498.554 6.549 0 40 JKAB Nc1cc(-c2ccc(Br)cc2)nn1-c1nc(-c2ccc(Br)cc2)cs1 1573349 XJSWXTNXSKIQJP-UHFFFAOYSA-N 476.197 5.770 0 40 JKAB COc1ccccc1-n1c(SCc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 1829555 XGMGOXJDCOUEJM-UHFFFAOYSA-N 480.633 6.568 0 40 JKAB CCCn1c(SCC(=O)c2cccs2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2195769 JWGVERWOSKEUTP-UHFFFAOYSA-N 464.656 6.115 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1 2236406 QHLJUQDXUPFQID-UHFFFAOYSA-N 467.550 6.092 0 40 JKAB CCc1ccc(OCC(=O)N2c3cc(C)c(C)cc3-c3c(ssc3=S)C2(C)C)cc1 2332366 CVXQWFDBWTWLSV-UHFFFAOYSA-N 455.670 7.046 0 40 JKAB Cc1cc(OC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)ccc1Cl 2333566 RYEUHYGEBLERGO-UHFFFAOYSA-N 452.735 6.845 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@H]4C)c(Cl)c3N2)cc1 2365050 YOETVQNKBADGSU-RMHZUWNSSA-N 470.923 5.609 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2ccccc2)cc1 2444898 QCHNXDWSVCWLCE-UHFFFAOYSA-N 472.614 5.989 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)cc1 2453746 OIDGECZVEFQASV-UHFFFAOYSA-N 460.603 5.968 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nc3ccccc3s2)c1 2594417 OKAUTVWYBQGJQN-MDZDMXLPSA-N 455.366 6.931 0 40 JKAB CCCN(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1cccc(Cl)c1 2632755 HUHDQFIOMFYERU-UHFFFAOYSA-N 458.967 5.172 0 40 JKAB C[C@H]1C[C@@H](Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)CC(C)(C)C1 2715028 DXEFNPCYGZGXET-GHTZIAJQSA-N 489.461 7.477 0 40 JKAB CC[C@@H](NC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Br)cc12)c1ccccc1 2769098 JQPIHUSHIFCUGR-HSZRJFAPSA-N 459.387 6.854 0 40 JKAB C[C@@H](CCc1ccco1)N(C)C(=O)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 2808978 NQZAHSSJGHOQHF-LBPRGKRZSA-N 482.915 5.816 0 40 JKAB CCCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)NC(C)C)c(=O)oc3c2)cc1 2889926 XSKCXKKCZMTOLX-UHFFFAOYSA-N 451.519 5.110 0 40 JKAB COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Oc1ccc(Cl)cc1Cl 3133192 SDJBNAVEINPXRV-UHFFFAOYSA-N 462.185 7.183 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2ncnc3sc(C)c(C)c23)sc2c1CC[C@H](C)C2 3266273 AJQUBDVUVZAJBX-SMDDNHRTSA-N 489.688 5.790 0 40 JKAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(Oc2ccccc2)cc1 3282890 CQAIZPMTMLNBQA-UHFFFAOYSA-N 492.560 5.781 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccc(Cl)c(Cl)c1)N1C(=N2)C=Cc2ccccc21 3290159 FMGXCXWBGXNFIB-VWLOTQADSA-N 491.809 7.807 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3F)n2C2CCCCC2)c1 3308567 VOOGHDURSCFUMZ-QGZVFWFLSA-N 466.582 5.911 0 40 JKAB COc1cc2c(cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1)oc1ccccc12 3364192 KHWNXPDTKOCPMM-UHFFFAOYSA-N 486.977 5.577 0 40 JKAB Cc1c(Cl)c(CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)nc2ccccc12 3418644 QWSDEBBLHCCFMX-UHFFFAOYSA-N 460.965 6.876 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)Nc3ccc(F)c(F)c3)[C@@H]2c2cccs2)cc1 3421221 IVJKYYAAKFGXQB-MHECFPHRSA-N 484.524 5.001 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)C(C)C)c2cc3sc(=O)oc3c3ccccc23)c(C)c1 3654219 IPQVXCAOGQGCIB-UHFFFAOYSA-N 455.557 5.002 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1 6135395 CDXBJCDYGMTWBQ-UHFFFAOYSA-N 456.615 5.768 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCCC4(CCCCC4)C3)cc2c1 6300913 MMELRCBKTXYOSG-HSZRJFAPSA-N 462.642 5.022 0 40 JKAB COc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc4c(c3c2)CCCC4)cc1 8439005 HYRHJPGCRHIPDQ-UHFFFAOYSA-N 461.539 5.356 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3sc(C)c(C)c3c2=O)cc1 8446173 HEQBLUGJQHZDHB-UHFFFAOYSA-N 465.600 5.112 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 8586348 XQXVDEXQMHZCFQ-QHCPKHFHSA-N 494.665 5.273 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C=C(c2ccc(Cl)cc2)N3)cc1 8590036 PKTAKTANASNQGT-OMHSXHNCSA-N 483.959 5.648 0 40 JKAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)CCCC(=O)O)cc2c1 8590099 KGCOGEJGZKJKCE-HSZRJFAPSA-N 479.964 5.528 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3Cl)CC2=O)cc1 8752323 HBMDHUWDJNQBFT-LJQANCHMSA-N 475.976 5.688 0 40 JKAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)c1C 8758169 OCVIWCWOPLYQCK-QHCPKHFHSA-N 480.612 5.615 0 40 JKAB CC1(C)C[C@H]([C@@H](CCNC(=O)C[C@@H](c2ccccc2)c2ccc(F)cc2)c2ccccc2)CCO1 8767074 WVVSVXGHCWACJI-FGUUHEIUSA-N 473.632 6.843 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)c(C)c1 8768693 TWTMFXCKAOSWDO-UHFFFAOYSA-N 492.004 5.741 0 40 JKAB CC1(C)C[C@](CC(=O)NCC[C@@H](Cc2ccccc2)c2ccco2)(c2ccc(Cl)cc2)CCO1 8770477 NNHQZCXHSUMHBD-IADCTJSHSA-N 480.048 6.683 0 40 JKAB biogenic Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1CCC1=CCCCC1 8836610 UDBFRMCEEJRVKY-UHFFFAOYSA-N 466.994 5.543 0 40 JKAB COc1ccc(Cl)c(N2C[C@H](c3nc4ccccc4n3Cc3cccc(Cl)c3)CC2=O)c1 8915816 OYGXIZVUNXHGKD-QGZVFWFLSA-N 466.368 5.921 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)c4ccccc4)c2)N3)C1 8919827 XPKGHSVVCLGOIJ-DVECYGJZSA-N 474.626 6.937 0 40 JKAB Cc1ccc(-c2c3c(nc4sc(C(=O)Nc5ccc(C)c(Cl)c5)c(N)c24)CCCC3)o1 9057596 QPLKXHBMIAMYNL-UHFFFAOYSA-N 451.979 6.540 0 40 JKAB Cc1cccc(OCCOc2c(Cl)cc(/C=c3\sc4nc5ccccc5n4c3=O)cc2Cl)c1 9057761 ONWFYPFVTQUYHB-HMAPJEAMSA-N 497.403 5.530 0 40 JKAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@H](c2ccc(Br)cc2)N(Cc2cccnc2)C3=O)c1 9124119 AHLZVMICULJXKW-QHCPKHFHSA-N 489.373 5.302 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC 9210637 PFCPIIQAKGXYAU-DEOSSOPVSA-N 487.519 5.643 0 40 JKAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1 9225329 DSXPYMGHDGOOIZ-UHFFFAOYSA-N 475.976 5.477 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O 9234394 AZOTYSXYKDJNAX-FYJGNVAPSA-N 466.946 5.567 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C 9307173 QVHBZQZFFQYVSZ-UHFFFAOYSA-N 459.015 5.481 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(C)cc2)cc1 9308895 AOVDVODXRUWUJN-UHFFFAOYSA-N 470.642 6.625 0 40 JKAB O=C(CSc1nnc(NCc2ccccc2)s1)N1CCC(c2nc3ccccc3s2)CC1 9375908 OMOMHJRPZCWRBE-UHFFFAOYSA-N 481.672 5.258 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc4ccccc4nc3Cl)[C@H]2C(=O)N1c1ccc(F)cc1 9424387 MBCNFBVUAFGFST-DNVJHFABSA-N 473.891 5.078 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 9601254 AYWOQEXCKKOLCU-HSZRJFAPSA-N 479.650 5.081 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1sccc1-c1ccc(C)cc1 9602407 XXCQWRDMORKIBZ-UHFFFAOYSA-N 470.616 5.159 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](C(C)C)n2nc(SCc3ccccc3C)nc2N1 9608525 DPUODQZSEDCZRE-OAQYLSRUSA-N 468.026 6.068 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21 9614468 YCLYHYFZKJCJLE-XMMPIXPASA-N 481.777 5.675 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3ccc(Br)s3)c3ccccc32)c1 9614474 WVJDEVGHRWRWAJ-HSZRJFAPSA-N 470.388 5.135 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)NCCC1=CCCCC1 9646116 PPOGXMUNYKDKEI-UHFFFAOYSA-N 453.999 5.082 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCCOC(C)C)cc1 9751996 DNQSCJFLZYDYPY-UHFFFAOYSA-N 495.601 5.087 0 40 JKAB CCn1c(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)nnc1-c1cccs1 9797312 OEJBIXYLMBYEAI-UHFFFAOYSA-N 498.655 5.185 0 40 JKAB CC(C)n1ncc2c(C(=O)Nc3nc(-c4ccc5c(c4)CCC(=O)N5)cs3)cc(C3CC3)nc21 9815192 YTFCMXAJZVLDPO-UHFFFAOYSA-N 472.574 5.150 0 40 JKAB O=C(COc1ccccc1)n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1 9847088 YSCQYXPEIKBLRW-UHFFFAOYSA-N 482.371 5.528 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(OCc3cccc(C)c3)cc2)n2ncnc2N1 9907054 AYHZSPDSIWBWRA-AREMUKBSSA-N 465.557 5.402 0 40 JKAB Cc1ccc(C)c2sc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)nc12 9934682 OVMKHFHKZRMWOV-UHFFFAOYSA-N 454.802 5.456 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=S)NC(=O)COc4ccc(Cl)cc4C)ccc3O)nc2c1 10035190 PZRPAKMDVBWTBH-UHFFFAOYSA-N 481.961 5.363 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(Cc4ccccc4)nc3c2)cc1Br 10120026 YQGLVSCSDUSCGQ-UHFFFAOYSA-N 451.320 5.832 0 40 JKAB CCc1cc2c(CSc3nnc(-c4ccccc4Cl)n3CCCOC)cc(=O)oc2cc1O 10540204 SQXJSULVVQLOMZ-UHFFFAOYSA-N 485.993 5.302 0 40 JKAB CCCc1n[nH]c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccc(OC)cc2)n1 11463374 YXVGWGSEILASCR-XMMPIXPASA-N 485.613 5.389 0 40 JKAB COc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3cc5ccccc5s3)C4=O)CC2)c1 12243871 MIYMTQKYLGKVGD-UHFFFAOYSA-N 497.620 5.028 0 40 JKAB COc1cccc(C(=O)c2c(N)c(C(=O)Nc3ccc(Cl)cc3Cl)c3ccccn23)c1 12342142 YLMJPGKTHOXRHW-UHFFFAOYSA-N 454.313 5.320 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccccc21)c1ccc(-c2ccccc2)cc1 12376965 NOJNFAAIIPGXNR-LJAQVGFWSA-N 451.497 5.500 0 40 JKAB O=C(CSc1nnc(-c2cccs2)o1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 12541546 PMNJPJAVBFFZKK-MRXNPFEDSA-N 470.963 5.515 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCCOc1ccc(Cl)c(C)c1 12542047 VDBMXNLJKUXOOM-UHFFFAOYSA-N 477.001 5.080 0 40 JKAB C[C@H]1CCC[C@H](n2c(SCC(=O)Nc3nnc(-c4ccccc4)o3)nc3ccccc3c2=O)[C@@H]1C 12682839 IHGQNROXFJNAMJ-FVJLSDCUSA-N 489.601 5.175 0 40 JKAB FC(F)(F)c1nc(Sc2nnc(-c3ccco3)n2Cc2ccccc2)c2ccccc2n1 12791847 BBGVXRMUDQLCOC-UHFFFAOYSA-N 453.449 5.700 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=O)COc3ccccc3Cl)cccc2c1Cl 12843665 ROEIYYCUONRIMQ-UHFFFAOYSA-N 451.375 5.754 0 40 JKAB O=C(CN1CCc2sccc2[C@@H]1c1cccs1)Nc1ccc(Br)cc1F 12886905 ZKNNJGXTHTWJJP-LJQANCHMSA-N 451.386 5.297 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)cc1 13026766 QNEVWCGMTDEGNN-MHZLTWQESA-N 458.602 5.635 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccccc1CSc1nc(C)cs1 13095214 NUPLLCFAFAZHAA-WMZOPIPTSA-N 468.644 6.441 0 40 JKAB Cc1cccc(-c2nn(CN3CCC[C@H](c4nc5ccccc5s4)C3)c(=S)n2-c2ccccc2)c1 13097663 CEJGBOBXDJUQOX-QFIPXVFZSA-N 497.693 6.826 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12 13101159 VHXZLCDKWLCJCR-UHFFFAOYSA-N 479.483 5.861 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 13498546 CBCLUHUBJXTYHF-AREMUKBSSA-N 498.656 5.332 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500966 SXMHSDONJURGQT-XMMPIXPASA-N 488.617 5.069 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4ccc(Br)cc4)c3)nc2c1 13554509 BUUPIXBNOYLTAZ-MRXNPFEDSA-N 479.374 6.788 0 40 JKAB Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C(=O)C3(Cc4c(Cl)cccc4N4CCC[C@@H]43)C2=O)cc1 13593491 ZHOXNQRFAYJWCJ-RUZDIDTESA-N 499.998 5.668 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)cc1 13749859 XTWMYHIEGIATNO-QKDODKLFSA-N 484.596 5.824 0 40 JKAB CC(C)(C)[C@@H]1CCc2sc(-c3nnc(CSc4nnc(-c5cccnc5)n4C4CC4)o3)cc2C1 14245844 YSPAOVRDOCCLRL-QGZVFWFLSA-N 492.674 6.230 0 40 JKAB Cc1cc(NC(=O)COc2ccc(C3CCCCC3)cc2)ccc1NC(=O)c1cc2ccccc2o1 14278841 SHMINUFEOUAULC-UHFFFAOYSA-N 482.580 7.059 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(NC(=O)CCC(=O)c2ccccc2)cc1 14404859 JAXGHMKHGMQLND-UHFFFAOYSA-N 466.541 5.343 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 15621250 CMDAJQAFTUTXII-INIZCTEOSA-N 473.392 5.049 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)cc(I)c1O 15947487 LHZPLGBKGLLTJM-HUTHGQBESA-N 484.359 5.011 0 40 JKAB Cc1ccc(CSc2ccc(Sc3ccc(SCc4ccc(C)cc4)cc3)cc2)cc1 16292504 YUHHOYHARMLFAV-UHFFFAOYSA-N 458.717 9.039 0 40 JKAB O=C(NC[C@@H]1CCC[C@@H](CNC(=O)Nc2nc3ccccc3s2)C1)Nc1nc2ccccc2s1 16545433 PSYLYPMJSGKUMK-HZPDHXFCSA-N 494.646 5.656 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)ccc1OCCC(C)C 16736049 QWGBMCGCNSMMTB-SANMLTNESA-N 484.552 5.761 0 40 JKAB CCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)Nc1ccc(N(CC)CC)cc1C 16842289 GOXSGFXPOPDMBF-UHFFFAOYSA-N 466.582 5.106 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(OC(F)(F)F)cc1)c1cccc(Cl)c1 17249011 KTTAGPCMLRJNLG-UHFFFAOYSA-N 494.882 5.726 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nnc(N3CCCC3)n2-c2ccccc2Cl)c(C)c1 17880407 YTHVOSCMRCIAQL-GOSISDBHSA-N 470.042 5.565 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2ON1c1ccccc1 17970547 XIHVMRAZUQUDDW-SDHOMARFSA-N 471.944 5.489 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2Cl)cc1 19856514 UPAAMWKLIDVPIU-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1 20010570 AVAQUJFLYRBYOG-SFHVURJKSA-N 491.440 5.370 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccc(OC)cc1 20108876 WEMBMFXFJZBHRO-HSZRJFAPSA-N 466.603 5.302 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 20234529 BTTLDQZBGWDABT-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4C)cc3)nc2c1 20314207 YOSQFPKMUZIDTK-QGZVFWFLSA-N 473.598 6.209 0 40 JKAB O=S(=O)(NC1c2ccccc2-c2ccccc21)c1ccc(Br)c2ccccc12 20428717 FPJREHKJRIBALM-UHFFFAOYSA-N 450.357 5.651 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(F)c(Cl)c5)o4)cc3n2)cc1Cl 20610843 GKALRFORMABAKC-UHFFFAOYSA-N 497.313 6.387 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)cc1 20611091 OUTOXYFLTXJGIT-OAQYLSRUSA-N 485.632 6.313 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(Cl)c(Cl)c2)n2c1nc1ccccc12 20675969 QIAQYGNSCABLBV-LEWJYISDSA-N 474.388 5.649 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1 20718980 LZNPCDMFCBZUGJ-RUZDIDTESA-N 486.959 5.449 0 40 JKAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 22131478 YXSYKQOKRCFYHA-UHFFFAOYSA-N 471.508 5.332 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccccc2)cc1 22430073 BQHYNVHVSBGEPT-VWLOTQADSA-N 450.604 5.094 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 22525103 OPBKBEOWUOPVPK-UHFFFAOYSA-N 454.617 5.777 0 40 JKAB Cc1cccc(-c2cc(-c3cccc(C)c3)n(-c3nc(-c4cccs4)cc(C(F)(F)F)n3)n2)c1 22712599 NONBBQBTGURCAO-UHFFFAOYSA-N 476.527 7.360 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)c(C)c4)cc3n2)cc1 22744686 XWOGNPCJOLSBGF-UHFFFAOYSA-N 486.645 5.319 0 40 JKAB Cc1ccc(C(=O)N(C)c2ccc(OC(=O)COc3ccc(Br)cc3)cc2)cc1 25920193 FJUFZTULELAIJA-UHFFFAOYSA-N 454.320 5.019 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(OCC(C)C)cc1)N(CCCOC(C)C)C3=O 27023251 DVAJDHIGDXQLSK-VWLOTQADSA-N 463.574 5.497 0 40 JKAB COc1ccc(CN(C(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)c2ccccn2)cc1OC 27664331 RQGAQHKAXWGYPA-SFHVURJKSA-N 454.954 5.370 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1nn(Cc2ccc(F)cc2)cc1Br 27916803 VANAOYGEGIEFKA-UHFFFAOYSA-N 473.129 5.157 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc4ccccc34)cc2Cl)cc1 30854870 UIQZCZVBAKXZOP-UHFFFAOYSA-N 450.947 5.855 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2Cl)CC1=O 31903502 LHYXZQBDCOETSC-SFHVURJKSA-N 461.949 5.298 0 40 JKAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)Nc1ccccc1Br 32578492 ODGCKZLKSBEWJP-UHFFFAOYSA-N 450.292 5.184 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)Nc1ccc(Oc2ccccc2)cc1 33048876 LPDSMBXKOIXSDA-UHFFFAOYSA-N 481.939 6.148 0 40 JKAB CCc1ccc2[nH]c(CSc3nnc(COc4cc(C)c(Cl)c(C)c4)n3CC)cc(=O)c2c1 33067742 FVVGJJJVHOBAPQ-UHFFFAOYSA-N 483.037 5.843 0 40 JKAB Cc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c(C)c1 33881711 YRHRCYQUIWRYDU-UHFFFAOYSA-N 457.555 5.314 0 40 JKAB Cc1ccc(COc2c(Br)cc(C(=S)N3CCCCC3)cc2Br)cc1 34746988 RHEOJTCLEPPOTE-UHFFFAOYSA-N 483.269 6.260 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)S/C2=C\c2ccc([N+](=O)[O-])cc2)cc1 35053002 JQOXYJDJLCURGZ-AUAXKSBWSA-N 484.537 6.061 0 40 JKAB CCCc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 35848267 VZKAIMHIEHYSMG-LCUIVBHPSA-N 494.566 5.340 0 40 JKAB COc1ccc(-c2cc(-c3cccnc3)c3c(N)c(C(=O)c4ccc(-c5ccccc5)cc4)oc3n2)cc1 36646033 QQGAUAVFWUHLPR-UHFFFAOYSA-N 497.554 7.046 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)NCc2ccc(CN3CCCC3)cc2)c(Br)c1 44872463 IGVHZENMZFTPRP-UHFFFAOYSA-N 459.428 5.038 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccc(C)cc3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073662 WOTRCVVZCRUEHQ-UHFFFAOYSA-N 480.611 5.686 0 40 JKAB Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)c3ccc4c(c3)NC(=O)[C@H](C)S4)cc2Cl)n1 48311454 HYAXHFWERUEVNU-CABCVRRESA-N 498.008 5.038 0 40 JKAB COc1cc(OC)c(Nc2c(C(=O)N3CCCCCC3)cnc3nc(C)ccc23)cc1Cl 49004759 OLJCIAXEDIDENU-UHFFFAOYSA-N 454.958 5.369 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)o2)c1 59179672 HJRTXYRSMOQKMH-UHFFFAOYSA-N 494.642 6.243 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)cc1 59483412 AZBLYJFKCZDMFM-UHFFFAOYSA-N 477.611 5.607 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(Cl)c2Cl)cc1 59515902 MLXBNOYLUNXGQM-UHFFFAOYSA-N 477.413 5.174 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccccc2)C[C@H]1c1ccc2nccnc2c1 65532319 BXTRGVOVNGITJF-MHZLTWQESA-N 471.564 6.241 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1ccc(Cl)cc1F 67207930 GKONVMHBBSXRAH-UHFFFAOYSA-N 480.805 5.535 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cc(F)ccc2Cl)nc2ccsc2c1=O 67209349 VETGSXWLXOXWOH-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccnn1Cc1cccc(Br)c1 69646607 QLOIJQPKXPHFQE-UHFFFAOYSA-N 471.355 5.517 0 40 JKAB Cc1ccc(C)c(N2CCN(c3c(C(=O)N4CCCCC4)cnc4ccc(Cl)cc34)CC2)c1 72328393 JQXFUDVGKKQMKF-UHFFFAOYSA-N 463.025 5.458 0 40 JKAB O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C/c1ccccc1OC(=O)c1ccc(Cl)cc1 83306112 GFYRSQHTANJUFB-YBFXNURJSA-N 472.711 6.211 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(Br)c3)C[C@@H]2c2ccc(F)cc2)cc1 89638810 XLFNXABRFNHNJQ-JOCHJYFZSA-N 473.367 5.437 0 40 JKAB CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@]4(C)CC[C@H]4C(C)(C)C(=O)CC[C@]54C)[C@@H]2[C@@H]1OC3=O 100250227 NJVHLJAPSJFFSB-BDTSOONISA-N 454.695 6.972 0 40 JKAB CCC(C)(C)c1ccc(OC[C@H](O)CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(C(C)(C)CC)c1 100753499 ITCUJNFERKWPKY-WPFOTENUSA-N 480.693 5.083 0 40 JKAB biogenic O=C(OCC(=O)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2)C1C[C@H]2CCC[C@H](C1)C2=O 102055935 CIBFXRNTAFIDHQ-RCMBZZDUSA-N 481.608 5.062 0 40 JKAB Cc1noc2c1[C@H](c1cccc(Br)c1)C1=C(O)C[C@H](c3ccc(O)cc3)CC1=N2 102728776 LBCFZLFSHUMDLI-VFNWGFHPSA-N 451.320 6.059 0 40 JKAB Cc1ccc(NC(=O)C(=O)[C@H](C(=O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)cc1C 103013142 RFGJFIQFIVPWEU-LBNVMWSVSA-N 477.516 5.375 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4[C@H](C)CCC[C@H]4C)c(Cl)c3N2)cc1 103087711 BNMPQTIPKGJZJX-TXCZRRACSA-N 454.924 5.908 0 40 JKAB CCCOc1ccccc1[C@H]1CC2=Nc3ccccc3N[C@H](c3ccc(OC)cc3)C2=C(O)C1 103313154 VEJMUYUSPIWTAU-AFJIDDCJSA-N 454.570 7.113 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1OC 107946337 KKALOGFPFZIMNR-FGHSJCFPSA-N 484.376 6.555 0 40 JKAB COc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@@]2(C)c3c(sc4ncn(Cc5ccccc5)c(=O)c34)C[C@H]12 108238009 WIFRLFNPVPKUEU-GBXOJDCZSA-N 482.649 6.085 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl 216423318 CCMDXWCWRSIZHG-UHFFFAOYSA-N 456.995 5.826 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222532388 MCXBAAUDRJFLLK-QFQXNSOFSA-N 466.666 5.647 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccccc3OCc3ccc(C(=O)O)cc3)N21 222716888 BAAYCKPHQVCBPA-WUMKDDEVSA-N 459.571 5.338 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C)cc2Br)o1 223073250 OLWVHSJIRFLJAL-FCHUYYIVSA-N 486.435 5.422 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223272909 OFNSDTGJTYUHNF-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 223306033 FLEWMNYHRLDGFO-AREMUKBSSA-N 495.088 5.740 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(CC)cc1 223309161 NEQRVJPMMOQSEJ-HHHXNRCGSA-N 477.048 5.611 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 223317080 GTMDRLPHTAGQCG-HNNXBMFYSA-N 471.812 5.359 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1C 223367533 GFDPJPXVOXKRAE-CUBQBAPOSA-N 486.656 5.545 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223814513 UYFJGLLWRUJDPC-HNNXBMFYSA-N 483.823 5.502 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 224033539 DVGYWDSKGQJKPI-VWLOTQADSA-N 454.680 5.303 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1 224088803 YHFWYROLWNERBO-QGZVFWFLSA-N 477.468 5.014 0 40 JKAB Cc1cc(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccc1NS(=O)(=O)c1ccccc1 224089772 XPEPEBBOZNXNLO-UHFFFAOYSA-N 457.555 5.034 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 224269902 AQZFKMPTSICQGE-FQEVSTJZSA-N 453.435 5.170 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1cc(C)cc(C)c1C 224283177 UOKHXTDPTVMIPJ-UHFFFAOYSA-N 467.565 7.244 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c1 224386340 RYMLKCHRPAUQKN-KAYWLYCHSA-N 496.636 5.959 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1Cc1ccncc1 224391240 VJMTWPTVDZKPNY-RPBOFIJWSA-N 457.578 5.259 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccc(Cl)cc1 224503509 WQYIPOBOARCZOY-UHFFFAOYSA-N 499.438 6.242 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 224596048 QCEQZGYZAKFSNX-XZOQPEGZSA-N 464.953 5.548 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224815800 PZGGGFLCUAVSEC-NDEPHWFRSA-N 472.604 5.376 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224868189 BATSPMWAHHCGGS-MUUNZHRXSA-N 472.604 5.376 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 224891452 UBOVBMWQKRQQIB-RUZDIDTESA-N 483.439 5.701 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224898305 MEMZNFOCUOWABW-KRWDZBQOSA-N 477.432 5.411 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 225204201 KBUPTUPOAYIZJI-WOJBJXKFSA-N 451.010 5.758 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cccc(C)c1 225229209 SRKBKUOVADISNM-IBGZPJMESA-N 491.495 5.324 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 225246077 GXQSJEWYQQYCIL-QHCPKHFHSA-N 452.982 5.206 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 225262567 IDOPPHNGMHDKHL-HHHXNRCGSA-N 474.670 5.644 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 225282650 CEICLGRQWOYAPA-LJAQVGFWSA-N 494.635 5.775 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 225298808 JVCAWOSWFWIQHS-QFIPXVFZSA-N 465.421 5.486 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 225324563 TXYMTHWRFVGIRE-XMMPIXPASA-N 491.459 5.801 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225633645 GBXBWOXSXRWWLT-DWACAAAGSA-N 491.075 6.584 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 225643409 MTSNCMGQWDVMJP-QGZVFWFLSA-N 451.394 5.094 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 225668908 XBKCUWKLQMBJSG-VGOFRKELSA-N 481.489 6.116 0 40 JKAB COc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)cc1 225680226 PGXKKNVOVAXEIU-GOSISDBHSA-N 463.043 5.163 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC(C)(C)Cc3ccccc3)ccc2Cl)cc1 225739631 MSDWMRUPXLGUEF-UHFFFAOYSA-N 456.995 5.200 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c1 225796832 GIWGUJINNPXDLH-UHFFFAOYSA-N 458.992 5.182 0 40 JKAB Oc1cc2c(cc1Cl)[C@H](c1ccccc1)[C@@H]1CCC[C@@H]3[C@@H](c4ccccc4)NC(=S)N[C@@]13O2 247957606 OJVFCCKMQFSLLN-YVPNDOKSSA-N 477.029 5.902 0 40 JKAB CCOc1cccc2c1O[C@@](C)(CCC=C(C)C)[C@H]1CC3(CCN(C(=O)OC(C)(C)C)CC3)CO[C@H]21 257248822 JFJRPMAJFKMKTN-ZBAJWAEMSA-N 499.692 7.078 0 40 JKAB CCOc1ccccc1-c1cc(-c2ccc(OC)cc2OCC(=O)O)nn1CCc1ccccc1 257309236 UADMZKVPNUOFDP-UHFFFAOYSA-N 472.541 5.331 0 40 JKAB CCn1c(-c2ccc(Br)cc2)c(C)s/c1=N\C(=O)C12CC3CC(CC(C3)C1)C2 408559705 BITUVYYLAWUTTD-LVWGJNHUSA-N 459.453 5.951 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl 408562210 ODEWKBFDUPIHAU-UHFFFAOYSA-N 483.348 5.259 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 408571478 CHOZUNYEDLBRCY-NTCAYCPXSA-N 467.908 7.025 0 40 JKAB CCc1ccccc1N(CC(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 408573989 GSYNPSYMMMWQNC-UHFFFAOYSA-N 498.648 5.659 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1C)c1ccc(Cl)c(Cl)c1 408597345 YSBVTXLAROKONI-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(C)c2)cc1Cl 408625221 RLSSXRVBTURGAA-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CCOc1ccccc1N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(OC)cc1 408628113 UJIZELGBMAMYMM-UHFFFAOYSA-N 466.386 5.796 0 40 JKAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 408636465 QORQDSQUOMGBAD-UHFFFAOYSA-N 497.425 5.534 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(NC(=O)c5ccccc5)c4)cc3)C(=O)[C@H]2C1 408677143 DSNUNDKRPYFRIH-RPBOFIJWSA-N 479.536 5.037 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3cccc(Br)c3)sc2-c2ccccc2)cc1 408722267 FZSIMBFYZHFPKK-UHFFFAOYSA-N 465.372 6.501 0 40 JKAB COC(=O)c1ccc(NC(=O)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 408735215 MHPPZBTXHBOSPA-UHFFFAOYSA-N 474.520 6.394 0 40 JKAB CCCc1sc2nc(SCc3cccc(Cl)c3)n(-c3cccc(C)c3)c(=O)c2c1C 409118571 RIZLLTMYVGFDIG-UHFFFAOYSA-N 455.048 6.962 0 40 JKAB CCCc1sc2nc(SCc3ccc(Cl)cc3Cl)n(-c3cccc(C)c3)c(=O)c2c1C 409119578 SWMRROWVSRZXGR-UHFFFAOYSA-N 489.493 7.616 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccc(F)cc4)c4c(CC)cccc34)NC2=S)cc1 409141520 IFONFTPHOUPHQF-QQXSKIMKSA-N 499.611 6.052 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OCc1ccccc1 409141740 IVABYFPXODIMFO-XIEYBQDHSA-N 459.567 5.943 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 409175179 WWXHAJHIYIOURA-QGZVFWFLSA-N 475.035 5.877 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1 409179365 QRIHDTNMHUPRKQ-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OC(C)C 409214403 XIENWJAVWLGVJB-VCHYOVAHSA-N 452.359 6.420 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1cccc2ccccc12 409264306 ORDFIVOOXTZUSP-UHFFFAOYSA-N 462.596 5.396 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)C1=O 409338492 KWTYCKXMARZFJD-MFKUBSTISA-N 488.609 6.425 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1cc2cc(Cl)ccc2o1 409350945 WMPJQKTXRZXTBZ-UHFFFAOYSA-N 496.017 6.219 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)o1 409355118 BTKIYABXYLIRTF-UUYOSTAYSA-N 490.537 5.245 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409359552 OVEIGCQVCFHSFO-CQSZACIVSA-N 492.432 5.135 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1cc2cc(Br)ccc2o1 409361175 QQBFXQGPGHQBGJ-UHFFFAOYSA-N 483.218 7.073 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cccc3cccnc13)c1cn(CCC(C)C)c3cccc(c13)N2 524731057 ISHWMEZJXHNQQJ-VWLOTQADSA-N 464.569 5.436 0 40 JKAB biogenic CC(=O)CCc1ccc2oc(C(=O)NCc3ccccc3-c3ccc(Cn4cccn4)cc3)c(C)c2c1 589172335 YOIDJQVEQCPQIU-UHFFFAOYSA-N 491.591 6.105 0 40 JKAB CC(C)c1ccc(CN2CCOCCOc3ccc(-c4cncnc4)cc3Cc3cccc(c3)C2)cc1 643557555 XUZIWHGYZMSLTM-UHFFFAOYSA-N 493.651 6.269 0 40 JKAB CC(C)c1cc(C(=O)N2CCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)n[nH]1 643568485 UGQNTKRFXOGDBX-UHFFFAOYSA-N 496.995 5.622 0 40 JKAB CCN1CCCCCN(C(=O)c2ccccc2F)[C@H](Cc2ccccc2)COc2ccccc2C1=O 1615111792 KFRGQOMLEJSLJY-XMMPIXPASA-N 488.603 5.604 0 40 JKAB CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ccccc2c1 1776011116 LFVGBOWMHDRSCL-NRFANRHFSA-N 471.598 5.367 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)Cc2ccccc2Cl)cc1 622525 BIHXIJPJOIGQJU-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1cccc2ccccc12 650506 YPQBJAXCQDVPFB-OAQYLSRUSA-N 491.592 5.092 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(Br)cc2)n2nc(-c3ccccc3)nc2N1 723825 IXUXTUQYMZJMJV-OAQYLSRUSA-N 487.361 5.030 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865870 AXGCSSKRRNJHGZ-DGCLKSJQSA-N 461.296 6.164 0 40 JKAB COC(=O)c1c(NC(=O)C(C)C)sc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C 872028 SSOSAFZNNBIDNE-UHFFFAOYSA-N 462.877 5.362 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cc3cc(OCC)ccc3[nH]c2=O)C2CCCC2)cc1 879518 IHENAPKHWQEBBR-UHFFFAOYSA-N 465.619 5.467 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc3ccccc23)n1Cc1ccco1 915770 OZNWHGJYUFWOKJ-UHFFFAOYSA-N 470.554 5.479 0 40 JKAB COc1ccc(-n2c(COc3ccc4ccccc4c3)nnc2SCC(=O)N2CCCCC2)cc1 924659 NKWFWVNTRHSZIG-UHFFFAOYSA-N 488.613 5.113 0 40 JKAB Cc1cc2cccc(C)c2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 932893 DPYBXKWNWGAEKC-IBGZPJMESA-N 483.659 5.146 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3ccc(Br)cc3C(C)(C)C)n2)cc1 959331 OLVZFYLWEUPRFR-UHFFFAOYSA-N 475.408 5.896 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 1336152 WFYBSPFRWZCNAJ-DEOSSOPVSA-N 451.567 5.048 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1cccs1 1353740 KEKDMBVZYUUSSJ-MHZLTWQESA-N 483.637 6.129 0 40 JKAB Cc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCc3sccc3C)C2=S)cc1 1442561 KSDGVAQKDXVAPL-NRFANRHFSA-N 481.618 5.078 0 40 JKAB CCCCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1OC 1771577 PGNCUDACABZOHU-ONOODXEBSA-N 456.608 5.201 0 40 JKAB O=c1c2cc(I)ccc2nc(SCCc2ccccc2)n1Cc1ccccc1 1813903 YBHAAFWOSDKKNS-UHFFFAOYSA-N 498.389 5.384 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCCOc1ccccc1OC 1903347 RRBDAKOASNQRPV-UHFFFAOYSA-N 453.560 5.707 0 40 JKAB Cc1ccc2c(c1)N(C(=O)c1sc3ccccc3c1Cl)C(C)(C)c1ssc(=S)c1-2 2085944 OACBPVKIAJZWCF-UHFFFAOYSA-N 474.097 8.278 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc(OC)c2)cc1 2104273 KLDNDEFVVBFVJH-AREMUKBSSA-N 469.537 5.215 0 40 JKAB biogenic CCCCc1ccc(-c2c(C)sc(NC(=O)c3csc4c3CCCC4)c2C(=O)OCC)cc1 2107758 OJVVXXBOKKVFQU-UHFFFAOYSA-N 481.683 7.435 0 40 JKAB CCCCc1cc(=O)oc2c3c(ccc12)OCN(c1ccc2c(c1)c1ccccc1n2CC)C3 2117288 YHTNJUQAWQEADA-UHFFFAOYSA-N 452.554 6.620 0 40 JKAB biogenic C[C@H]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCCc4ccccc4)n32)C1 2291957 WCHVTYDTZXDNCM-KRWDZBQOSA-N 472.639 5.555 0 40 JKAB Cc1ccc(-c2cn3c(C(=S)Nc4cccc(C)c4C)c(-c4ccccc4)c4c3n2CCCC4)cc1 2372857 QYDKJHFGHTZRCF-UHFFFAOYSA-N 489.688 8.124 0 40 JKAB CCCCCOc1ccc(/C=c2/sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1OCC 2377477 UWMWMMZRGIKCHJ-XQNSMLJCSA-N 489.597 5.388 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 2410246 TVURPGMATVFEGV-UHFFFAOYSA-N 483.974 7.456 0 40 JKAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1C 2590188 LLXXIWNFLQVRRK-UHFFFAOYSA-N 482.030 6.126 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCc3ccc(Cl)c(Cl)c3)cc12 2615960 FQPINWAPJVUQNH-UHFFFAOYSA-N 451.762 6.713 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3ccc(C(=O)OC)cc3)c2c1C 2631148 YFFAYHHTSMIQJY-UHFFFAOYSA-N 493.610 5.999 0 40 JKAB CCc1cccc(CC)c1-n1c(SCc2nc3ccccc3s2)nnc1-c1cccnc1 2636936 PWESOBRADFUYCO-UHFFFAOYSA-N 457.628 6.356 0 40 JKAB C[C@@H](CC(=O)OCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccccc1 2648204 QSRZVWDZXNWPSV-KRWDZBQOSA-N 484.474 5.633 0 40 JKAB CSc1cccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2ccccc2O3)c1 2713396 XXQZWLGFTZFXQS-UHFFFAOYSA-N 485.634 6.601 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C)c4)c3N2)cc1OC 3012515 ABSPRSQPWYTSEQ-FXAWDEMLSA-N 460.456 5.121 0 40 JKAB CCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 3206812 HECILJOLXQCOIC-UHFFFAOYSA-N 454.939 5.226 0 40 JKAB COc1cc(-c2cc(C(=O)c3c(C)cc4ccccn34)c3ccccc3n2)cc(OC)c1OC 3210028 OJKNILPRGIMDTL-UHFFFAOYSA-N 452.510 5.720 0 40 JKAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccc(F)c(F)c1F 3231601 LFJAPUIYABXQST-UHFFFAOYSA-N 458.461 5.279 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C(=O)c2c(-c3ccc(Cl)cc3)cc3ccccn23)cc1 3235396 APJDETCCBJFHSX-UHFFFAOYSA-N 466.990 5.521 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)c(C)n1Cc1ccco1 3281999 HXOZEHDMBFUXIZ-UHFFFAOYSA-N 472.570 5.621 0 40 JKAB O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccc(OC(F)F)cc1 3282349 HAKYPWIHSVKRSQ-UHFFFAOYSA-N 460.483 5.422 0 40 JKAB O=C(Cc1coc2cc3c(cc12)CCC3)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 3297550 MEBUWVVQBIRGJS-UHFFFAOYSA-N 478.470 6.374 0 40 JKAB CN(Cc1ccccc1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1 3306344 ZJCUBFUDXBSYDW-UHFFFAOYSA-N 453.571 5.166 0 40 JKAB CC(C)c1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(OC(F)F)cc3)nc3ccccc3c2=O)cc1 3324678 LOYDUOYJYUUQPD-KRWDZBQOSA-N 494.563 6.474 0 40 JKAB CCOc1ccc(-n2c(SCCOc3cccc(Br)c3)nnc2-c2cccnc2)cc1 3352846 ONZGBFZURGCEDC-UHFFFAOYSA-N 497.418 5.662 0 40 JKAB O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccc(Cl)c(NC(=O)c2cccs2)c1 3433613 WSNXJPZMXVOXLX-UHFFFAOYSA-N 465.914 5.468 0 40 JKAB COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(Br)cc2)cc1OC 8426430 WDFVKAQNVQYUBK-OAQYLSRUSA-N 471.782 6.475 0 40 JKAB Cc1cc(C(F)F)nc2sc3c(c12)N1C(=O)c2ccccc2[C@H]1N(c1ccc(F)c(Cl)c1)C3=O 8450931 DAMDIUOEEFVLRW-QFIPXVFZSA-N 499.901 6.654 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 8497945 HDCBZCLQWCRLOP-ZRDDSIGQSA-N 464.746 5.196 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)Cc2coc3cc(C)cc(C)c23)cc1 8614291 JIKZOTOHWLWESE-UHFFFAOYSA-N 467.521 6.607 0 40 JKAB COc1cccc(C(=O)c2sc(Nc3ccccc3C)c(S(=O)(=O)c3ccc(C)cc3)c2N)c1 8768697 USTJYDBPCQVRPH-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB COc1cccc(NCc2nnc(SCc3ccc4c(c3)OCO4)n2C2CCCCC2)c1 8780183 ZLVVFQFOWYNLHM-UHFFFAOYSA-N 452.580 5.425 0 40 JKAB CC(C)Oc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1 8832786 JTEGBNIEPIIWAR-UHFFFAOYSA-N 487.625 6.210 0 40 JKAB O=C(CSc1ccc(C(F)(F)F)cn1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 8855442 KMJXNURAMTYRKP-UHFFFAOYSA-N 496.885 6.795 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(C3CC3)n2-c2ccccc2)cs1 8861530 RMHIYLRCFXIGCC-UHFFFAOYSA-N 461.616 5.887 0 40 JKAB COCCCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1Cl 8989353 WWYMSRCEUZNGNO-CQSZACIVSA-N 465.406 5.408 0 40 JKAB CC(=O)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 9009713 WUUTTWOYDXMEST-NVGWLYTESA-N 482.967 5.292 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1C 9050074 JPNFJSVNBYJAMV-GOSISDBHSA-N 456.571 5.717 0 40 JKAB CC(=O)Nc1ccc2c(CSc3nc4ccc(Cl)cc4c(=O)n3CC(C)C)cc(=O)oc2c1 9128553 PSFYOYXNKDTQPG-UHFFFAOYSA-N 483.977 5.063 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccccc1OC 9171008 OFLOQVODRXFJRD-UHFFFAOYSA-N 471.797 5.665 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 9176390 ZUBYWDYDSVBOEF-UHFFFAOYSA-N 465.962 5.169 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1Cl 9190429 HANJGEXHALTYJH-UHFFFAOYSA-N 456.358 5.163 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)ccc1OCCC(C)C 9193479 SGWVIFJOKJAWDR-MHZLTWQESA-N 498.579 6.070 0 40 JKAB C[C@@H](c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1-c1ccc(F)cc1)N(C)C 9206559 IYFXUIBOJBSKFE-SFHVURJKSA-N 475.593 5.427 0 40 JKAB COc1cccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc(Br)cc2)c1 9253591 DZLBJEGBPKJMJF-UHFFFAOYSA-N 466.356 5.952 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 9255234 SVKHTUKRTNXBHZ-RUZDIDTESA-N 454.526 5.019 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2Cl)n2c(nc3ccccc32)N1 9288539 PUHSMYMBFDBUBJ-HSZRJFAPSA-N 463.368 6.579 0 40 JKAB O=C(Cc1cccc2ccccc12)n1nc(-c2cccnc2)nc1NCc1cccc(Cl)c1 9288835 RJLAEDWRZJMQPJ-UHFFFAOYSA-N 453.933 5.642 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2ccccc2O[C@H]1c1cccc(C)c1 9291785 YCZCGGTZSJNNSE-DQEYMECFSA-N 452.583 6.177 0 40 JKAB CCOc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2cccc(C)c2)cc1 9309529 FGKNMEYFMQHWCD-UHFFFAOYSA-N 470.425 7.241 0 40 JKAB COc1cc(-c2noc(-c3ccccc3C(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC 9345178 FWRSCBAFMMNNAZ-UHFFFAOYSA-N 459.502 5.299 0 40 JKAB Cc1nc(SCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)c2c(C)c(C)sc2n1 9536253 DYOGQDPFJQTRMC-INIZCTEOSA-N 454.646 5.682 0 40 JKAB Cc1cc(C)cc(Nc2nc(N(CCO)Cc3ccccc3)nc3c2cnn3-c2ccccc2)c1 9573554 HOTNISMJXOZISI-UHFFFAOYSA-N 464.573 5.175 0 40 JKAB Cc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@@H]4c2cccnc2)cc1 9581135 VRWYTIGVTVNPIF-QHCPKHFHSA-N 471.524 5.275 0 40 JKAB Oc1c(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)ccc2ccccc12 9583858 XFHLQGNLVNQKPX-AREMUKBSSA-N 492.538 7.089 0 40 JKAB CCOc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2-c2ccccc2F)cc1 9634623 QGBSZQREGTWAKB-UHFFFAOYSA-N 454.571 5.013 0 40 JKAB COc1ccc(N(C(=O)c2ccccc2Br)C(C)(C)C(=O)Nc2c(C)cccc2C)cc1 9678988 OHEBITXQPLTFFA-UHFFFAOYSA-N 495.417 6.139 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9738858 AODCJZWCWQHYFO-UHFFFAOYSA-N 478.595 5.060 0 40 JKAB COc1ccc(CC(=O)n2nc(NCc3cccc(Cl)c3)nc2NCc2cccc(Cl)c2)cc1 9847087 PFXOSZVXXOOXCO-UHFFFAOYSA-N 496.398 5.701 0 40 JKAB CC(C)(C)c1ccc(C(=O)n2nc(NCc3cccs3)nc2NCc2cccs2)cc1 9907571 CWEFJPRZZFTQAX-UHFFFAOYSA-N 451.621 5.611 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)cc3)oc2cc1C 10120452 JZZRCXSCZMLUEW-MRXNPFEDSA-N 469.368 6.502 0 40 JKAB COc1ccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)cc1 10366544 KAYCXQGWDLYQKY-UHFFFAOYSA-N 479.385 5.221 0 40 JKAB C[C@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1C)C(=O)NC12CC3CC(CC(C3)C1)C2 10867231 JQISJTYEKIMWKQ-ZBNOLQPOSA-N 485.700 5.289 0 40 JKAB CCOc1ccc(Cn2c(-c3ccc(OCC)c(OCC)c3)nc3ccccc32)cc1OCC 12412226 XSHQFUKGXSXACR-UHFFFAOYSA-N 460.574 6.346 0 40 JKAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 12420642 YSQIUMMXCDQXNQ-XWIHLEKXSA-N 498.579 5.390 0 40 JKAB biogenic,in-vitro CC(C)(C)c1ccc(-c2csc(NC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)n2)cc1 12549249 AQXODMULNSEWFJ-UHFFFAOYSA-N 479.609 6.608 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(Cl)c2cccnc12 12608456 VAJJORZAIHVDOL-UHFFFAOYSA-N 472.961 5.262 0 40 JKAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCc3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)c2C1 12624385 LPKYUWHVYPRSQK-LSDHHAIUSA-N 473.598 5.139 0 40 JKAB COc1ccc(C(=O)c2c(NC(=O)Nc3ccc(Cl)c(Cl)c3)sc3c2CC[C@H](C)C3)cc1 12634021 XHLKZNHSXWXRMN-ZDUSSCGKSA-N 489.424 7.063 0 40 JKAB O=C(CSCCOc1ccccc1)N(Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 12634906 DGSTUKXNMGPCEQ-UHFFFAOYSA-N 470.078 6.450 0 40 JKAB COc1ccc(CN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c2ccc(F)cc2)cc1 12636345 LKXSVXDJEPHPLK-UHFFFAOYSA-N 488.544 5.691 0 40 JKAB CC(=O)Nc1cccc(NC(=O)COc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1 12911688 RPRGMDQAOALNJB-UHFFFAOYSA-N 459.546 5.212 0 40 JKAB Cc1nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(Br)s2)c(C)c1Br 12953327 BYCLNCZCIDZCMG-UHFFFAOYSA-N 482.028 6.444 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@H](C)C(=O)NC[C@H](C)c2ccccc2)cc1 13039110 KREMBJLEUGIZHD-LEWJYISDSA-N 490.625 5.191 0 40 JKAB CCc1ccc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCC[C@@H]5CCCC[C@@H]54)nc23)cc1 13073419 DLSIUUOBBCUDPG-REWPJTCUSA-N 473.646 5.344 0 40 JKAB CCCCOc1c(Cl)cc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1OC 13074298 RAXOPLDXNGFZSD-MRXNPFEDSA-N 459.011 6.157 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCC[C@@H]3c3cccs3)[C@@H]2c2ccccc2)cc1 13076325 YNYVLOJYADKJPI-ZEVJAHDQSA-N 460.599 5.605 0 40 JKAB COc1ccc(-c2cc(C(=O)OCc3nc(-c4ccc(OC)cc4OC)no3)c3ccccc3n2)cc1 13098245 LRVXORRWUNPASJ-UHFFFAOYSA-N 497.507 5.335 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)c1cccs1 13114359 IRUYVPXZQJUVJN-KRWDZBQOSA-N 466.607 5.358 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@@H](C(C)(C)C)C3)c(OC)c1 13134204 OOTMHXUPTJIETO-QGZVFWFLSA-N 476.573 5.199 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1 13496659 LAGJUXKYGKJZDJ-LJAQVGFWSA-N 483.587 5.991 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)c(OC)c1 13497848 PAPDQUQJHRNNSZ-VWLOTQADSA-N 498.670 5.198 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499284 MBZKZYQSIUGTKQ-DEOSSOPVSA-N 464.658 5.644 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500643 XOBHMKTWJOGOOY-DEOSSOPVSA-N 464.658 5.500 0 40 JKAB COc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(F)c2)c1 13502196 VAPJJDYXGNXTIB-SANMLTNESA-N 491.563 5.075 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3nc2Cl)C(=O)c2ccccc2C)cc1OC 13561991 ALMKRDGDDXQVAS-UHFFFAOYSA-N 489.015 6.673 0 40 JKAB Cc1ccc(Cn2cc(-c3ccc(F)cc3)nc2SCC(=O)Nc2c(C)cccc2C)cc1 13568337 GWTUQYRQSSQKPC-UHFFFAOYSA-N 459.590 6.394 0 40 JKAB Cc1cccc(NC(=O)CSC2=N/C(=C/c3cc4ccccc4[nH]3)C(=O)N2c2ccccc2)c1C 13579510 OFDNVGKJJHVTIT-PCLIKHOPSA-N 480.593 5.900 0 40 JKAB CN1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1c(C(F)(F)F)cccc12 13591365 MRJZHBOTFXSZKK-VWQFJMCTSA-N 485.893 5.130 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1C 13646306 KPQWOJAGPYZADC-UHFFFAOYSA-N 480.586 5.150 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccc6ccccc6c5O)nc4c32)cc1 13786856 AJJKZYIALGDQOH-DEOSSOPVSA-N 488.503 5.650 0 40 JKAB CC(C)CC[C@@]1(CCNC(=O)C[C@@H](c2ccc(OC(C)C)cc2)C(C)C)CCOC(C)(C)C1 13815794 QLJFTIQGFQFREN-GGXMVOPNSA-N 459.715 7.121 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)c1 13844265 DOERVQPBYNXEAV-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)cc1 13871330 LDUQXHLEWJZUPO-ZDUSSCGKSA-N 498.958 5.921 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2sc(C)c(-c3ccc(F)cc3)c2c1=O 14094270 FHTJVEIWGVLDBP-UHFFFAOYSA-N 495.601 5.526 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)ccc1NC(=O)c1ccccc1 14274651 CLKFPPRBQGSFSG-UHFFFAOYSA-N 473.985 6.181 0 40 JKAB CCOc1cc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2OC)cc(OCC)c1OCC 14278012 XSEWGNVZDHOYQK-UHFFFAOYSA-N 476.529 5.952 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(CC(C)C)c2nc3ccccc3s2)ccc1Cl 14382394 VORADCBCVAMBBJ-UHFFFAOYSA-N 480.055 5.283 0 40 JKAB COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)cc(Br)c1OC 15016761 JTNIVGTUHMLCRL-VGSWGCGISA-N 471.376 5.770 0 40 JKAB CC1=Nc2c(c(C)nn2-c2ccc(F)cc2)[C@@H](c2ccc(OCc3ccccc3F)cc2)S1 15084944 XHBWBOFOOKRBIK-RUZDIDTESA-N 461.537 6.924 0 40 JKAB COc1c(Br)cc(Br)cc1CNCc1c(C)nn(Cc2ccccc2)c1C 15582284 DNURICVZWFMMSQ-UHFFFAOYSA-N 493.243 5.372 0 40 JKAB S=C(NCc1ccccc1)c1c(-c2ccccc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 15906693 SLXZIRWKKWGHSL-UHFFFAOYSA-N 461.634 6.876 0 40 JKAB C[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)c4ccc5c(c4)OCO5)c2)N3)C1 15947524 ATCULDRCTLLBFN-WHEQGISXSA-N 462.527 5.250 0 40 JKAB COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C)cc2)cc1OC 16291938 CEMVMLSWVHLONP-HSZRJFAPSA-N 461.558 5.012 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(N2CCCCC2)cc1 16322268 LALYUYRPTUFKNF-AWEZNQCLSA-N 452.407 5.264 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4oc(-c5ccccc5)nc4c3)o2)cc1Cl 16346724 OFAFLCDBDIYVEG-SDNWHVSQSA-N 454.913 7.369 0 40 JKAB O=C(CSc1cc(C(F)(F)F)c2cc3c(cc2n1)OCO3)Nc1ccc(Cl)c(Cl)c1 16385365 QWOWNIYZMJTTTM-UHFFFAOYSA-N 475.275 6.020 0 40 JKAB O=C(NC[C@H]1CCC[C@H](CNC(=O)Nc2cccc3ccccc23)C1)Nc1cccc2ccccc12 16544950 YYOPKGFDJRELPV-VXKWHMMOSA-N 480.612 6.743 0 40 JKAB CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCc1ccccc1 16742299 HZOMBBKMOAQEPU-WJOKGBTCSA-N 492.575 5.109 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1CCc1ccccc1 16749781 RJSQUNCTEAUFTD-JOCHJYFZSA-N 460.327 5.343 0 40 JKAB COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccccc2Br)cc1 17180911 HPDQQHKJLAHHHY-UHFFFAOYSA-N 477.358 5.455 0 40 JKAB Cc1ccc(-n2nc(C)c3c2Nc2c(c(=O)n(C)c4ccccc24)[C@H]3c2ccc(Cl)cc2)cc1 18197332 JTCZIWUUVOMDNT-DEOSSOPVSA-N 466.972 6.232 0 40 JKAB C[C@@H]1CCCN(Cc2ccc(C(=O)NCCSCc3ccc(Cl)cc3Cl)cc2)C1 20106146 JJRXHLQWYOEOCO-QGZVFWFLSA-N 451.463 5.889 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)Nc3ccc(C)cc3C)cc2c1 20448266 MQZQIELEDFIHIS-UHFFFAOYSA-N 494.638 5.913 0 40 JKAB COc1ccccc1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 20459488 XGQUELFEXRRCGK-UHFFFAOYSA-N 472.994 5.038 0 40 JKAB CCCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(F)cc3)nc2s1 20582959 NPRRRSJDVVSJBM-UHFFFAOYSA-N 468.579 5.177 0 40 JKAB CCOc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 20969993 HHJGYHBUJCREBI-DEOSSOPVSA-N 458.493 5.207 0 40 JKAB Cc1ccsc1[C@H]1c2c(C)nn(-c3ccccc3)c2N=C2N(Cc3ccccc3)c3ccccc3N21 21548908 JRGLNRODHPRJBX-HHHXNRCGSA-N 487.632 7.168 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1 21595613 CLASFFDEOTXECV-FYWRMAATSA-N 457.511 5.318 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2cccc(Cl)c2C)cc1 22277766 HEICPSPWDXQIFE-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB COc1ccc(CNc2nnc(SCC(=O)N(C)C(c3ccccc3)c3ccccc3)s2)cc1 24748738 RDMDGENEEZLDPR-UHFFFAOYSA-N 490.654 5.499 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)s2)c1 24924695 UAASGFODHJJFCT-INIZCTEOSA-N 481.672 5.698 0 40 JKAB CCOc1ccc(-n2c(S[C@@H]3CCCCCC3=O)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1 24992385 GFTBKZYIGMPTSR-HSZRJFAPSA-N 497.617 5.353 0 40 JKAB Cc1cccc(-c2nc3s/c(=C/c4ccc(-c5ccc(Cl)c(Cl)c5)o4)c(=O)n3n2)c1 26779440 UOHPAOPEFBRWKD-YBFXNURJSA-N 454.338 5.241 0 40 JKAB COc1ccc(NC(=O)c2nc(SCc3ccc(C)cc3)ncc2Sc2ccc(C)cc2)cc1 28292737 OMCBECXLYJGTAP-UHFFFAOYSA-N 487.650 6.798 0 40 JKAB COc1ccc(-c2nc3c(s2)CN([C@@H](C(=O)O)c2c[nH]c4ccc(Cl)cc24)CC3)cc1OC 31816905 HTZJWXPFFQYEON-JOCHJYFZSA-N 483.977 5.146 0 40 JKAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(Cl)cc1Cl)N2c1cc(Cl)cc(Cl)c1 32640548 RKSNBEWLLFDJIS-DLBZAZTESA-N 496.268 5.575 0 40 JKAB Cc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)c(C)o2)cc1 32984735 ARUWAGGEMBJLAR-UHFFFAOYSA-N 453.567 6.009 0 40 JKAB COc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)c(OC)c1 33026424 ICWDDIPJPDXVLF-UHFFFAOYSA-N 496.976 5.301 0 40 JKAB Clc1ccc2c(c1)[C@@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@@H](c1ccc(Cl)c(Cl)c1)O2 33655227 PBUCFQKPLZNYCU-WMZHIEFXSA-N 473.743 6.618 0 40 JKAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S 35039829 PAAUIOIJQMBKDR-ZCQLHAAUSA-N 480.405 5.554 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3-c3nc(-c4ccc(C)cc4)no3)no2)cc1 35671581 IEIIYDOCQCJMNL-UHFFFAOYSA-N 486.553 6.306 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1cccc(Cl)c1 38203164 SMIMMZILWDZVGZ-JMIUGGIZSA-N 482.319 5.874 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)COc3ccc(I)cc3)cc2)c1 40159238 XEVADSVCQDKOOP-UHFFFAOYSA-N 459.283 5.409 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)NCc1ccc(CN2CCCCC2)cc1 44874957 MORVMFLWQWZOKC-UHFFFAOYSA-N 467.407 5.283 0 40 JKAB Cc1nc(N2N=C3/C(=C/c4ccccc4Cl)CCC[C@H]3[C@H]2c2ccccc2Cl)sc1C(=O)O 51330195 ONUOOOBDZQOZPY-PWBPBPEKSA-N 498.435 7.258 0 40 JKAB Cc1sc2nc(SCCCOc3ccccc3Cl)n(-c3ccccc3)c(=O)c2c1C 59109306 HUYGBCYCSVUSCA-UHFFFAOYSA-N 457.020 6.279 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1)c1ccc(F)cc1 59417549 YLSLCBJWGPAABH-UHFFFAOYSA-N 466.515 5.361 0 40 JKAB N=C1S/C(=C\c2ccc(-c3cc(Cl)c(Cl)cc3Cl)o2)C(=O)N1c1ccc(Cl)cc1 59639037 XOOQLILDGWYCLM-YCUVRJKZSA-N 484.191 7.616 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)c(C)c1 59854654 KMNKVPKCXZZGLF-UHFFFAOYSA-N 453.032 7.420 0 40 JKAB COCC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccccc2)C[C@H]1c1c(F)cccc1Cl 65532300 DVGASOSQHYWHQT-DEOSSOPVSA-N 487.962 6.327 0 40 JKAB COc1cc(OC)c(NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)no2)cc1Cl 67207633 VKNIXWYITHGORZ-UHFFFAOYSA-N 473.316 5.168 0 40 JKAB O=[S@@](c1ccccc1)c1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 77292577 RQFZUKGPRWEUHC-QXNWPYRLSA-N 471.409 6.315 0 40 JKAB in-vitro COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OC(C)C)cc2)cc1 96114106 YOUWZPCGBRZDPP-JYFHCDHNSA-N 471.509 5.120 0 40 JKAB biogenic O=C1C[C@H](N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)C(=O)N1c1cccc(Cl)c1 100096155 XYSSWJJXZFNWDV-AHWVRZQESA-N 494.422 5.033 0 40 JKAB COC(=O)c1ccc([C@@H]2C3=C(O)C[C@H](c4cccs4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 102655330 DPRDJNGMYRECJS-NFQMXDRXSA-N 498.604 6.495 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3nn(-c4ccccc4)c(O)c32)cc1 102711467 ZSJCBQVUEYXRDB-NLFFAJNJSA-N 463.537 6.194 0 40 JKAB Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@H]2C1=O 102727700 MCHXRCKPXYDWTL-TZRRMPRUSA-N 469.928 5.248 0 40 JKAB CSc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102864804 POLMJDIEAXQIPX-BHIFYINESA-N 484.499 5.478 0 40 JKAB CC1=C(C)[C@@]2(C)[C@@H]3[C@@H]4[C@@H](C=C[C@@H]3[C@]1(C)C21OCCO1)[C@@H]1[C@@H]4[C@]2(C)C(C)=C(C)[C@]1(C)C21OCCO1 104129605 BATGPNRYMPOQHG-XGVDARJBSA-N 464.646 5.506 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O)Nc1ccccc1 106708949 ZOMCGEJYLZVHKA-HMAPJEAMSA-N 462.502 5.080 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCc1ccc(C)cc1 106973876 IWIMTCJWWLFDSD-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1OC 107659458 FJCBKTZVRJAULG-UHFFFAOYSA-N 474.966 5.027 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(C)cc1 214354312 KWBYUXUDIMLGPL-ZVHZXABRSA-N 463.530 5.958 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1Cl 222558564 GJDSUJOMFAPQBB-OPAMFIHVSA-N 465.421 5.267 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)c(Br)c1 222771845 FZFBOJLARHZZMV-SFHVURJKSA-N 489.454 5.031 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 222867215 ZWALZQDXQORQSL-MRXNPFEDSA-N 495.458 5.153 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 222877873 YZDOCNAZSIGGGG-NDEPHWFRSA-N 472.629 5.137 0 40 JKAB CC[C@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223050863 ZUJFIVKKISEVSP-SANMLTNESA-N 476.642 5.580 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 223364251 JWYDEOBHYJRAHZ-RUZDIDTESA-N 481.061 5.349 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223407041 RLYGWQWUSGSUFZ-RPBOFIJWSA-N 469.566 5.301 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2ccccc2C)cc1 223408896 RGMGPTYQUGLCLU-QHCPKHFHSA-N 464.631 5.301 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCCc1ccc(OC)cc1)c1ccccc1 223409893 QHQIAAUAFJQYRX-SANMLTNESA-N 464.993 5.187 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1 223449531 XVPNCZNMWVWIGN-OAQYLSRUSA-N 481.420 5.103 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223578292 ORMPOUORBVNOCF-DEOSSOPVSA-N 491.503 6.772 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 223793102 DDEGQHCUROXYKM-FTJBHMTQSA-N 487.650 6.710 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 223979580 BAQQNTKULVPTKE-AREMUKBSSA-N 460.643 5.335 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1ccc(N2CCCc3ccccc32)nc1 224023356 LJNOXVZZEISKMA-UHFFFAOYSA-N 493.076 5.854 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4ccc(C)cc4)c3)ccc2s1 224130550 NZKJSHDWLSISMU-UHFFFAOYSA-N 461.539 5.836 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 224326392 QLGXITNPENVAFL-QFIPXVFZSA-N 479.473 5.952 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224349880 NFJVQWUCKCENMX-AWEZNQCLSA-N 490.258 6.032 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 224354573 IETRNCOSTLZPOB-VWLOTQADSA-N 466.984 5.188 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 224395582 RRHIWQPIURHLGY-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 224450713 WNKRFXUJCALMQG-JOCHJYFZSA-N 465.396 5.541 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Cl)s2)N1c1ccc(Br)cc1 224484206 QDSCCANDFVONPZ-IRXDYDNUSA-N 450.814 5.736 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224556101 MXGWPAGFGWWACW-AREMUKBSSA-N 480.649 5.238 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccccc1OC 224583266 GQXCKJQEXNSKFL-UHFFFAOYSA-N 474.601 5.252 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 224874572 QTPQHFXWNXLWMM-INIZCTEOSA-N 481.395 5.378 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c(C)c1 224875041 PXLCTBDOKCNSMU-IBGZPJMESA-N 491.459 5.855 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 224979935 OTKGMCIZQHSYHM-MRXNPFEDSA-N 483.461 5.179 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225270188 UVFJYDBULRCIFV-GDLZYMKVSA-N 486.631 5.766 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1 225312410 BBFBTUTWLTWZCE-ULURBUQBSA-N 450.538 5.573 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225351884 AYJMOPSNEMSZRG-DEOSSOPVSA-N 491.459 5.801 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 225353516 JVOGHTSDLRVYEK-HSZRJFAPSA-N 495.447 5.495 0 40 JKAB CC1CCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)CC1 225550788 UDQYDBLFCYUBIN-UHFFFAOYSA-N 455.042 6.291 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 225596496 JDQMYHXQWMBJFV-QHCPKHFHSA-N 487.452 5.472 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225647603 WGTQZVSQLNYISW-SFHVURJKSA-N 463.449 5.991 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2snnc2-c2ccc(Br)cc2)cc1 225786183 RPXOLZQSAGLHGJ-UHFFFAOYSA-N 460.353 5.177 0 40 JKAB COc1ccc(NC(=O)C2(C)COC(c3ccc(Br)cc3)OC2)c2ccccc12 225918763 YMVZNPGCXPKQPX-UHFFFAOYSA-N 456.336 5.301 0 40 JKAB Cc1cc(N)cc(Cl)c1NC(=O)c1ccc(-c2ccc(Br)cc2Br)o1 226756339 CJPYEPRQEOKFFA-UHFFFAOYSA-N 484.575 6.268 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]12 245231281 AUYPTYLMTORAHP-CUTKCQJKSA-N 489.615 6.409 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCc3cccc4ccccc34)n2)cc1OC 408547754 MIUGWWFKTYQXFM-UHFFFAOYSA-N 456.489 6.625 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(C)cccc2CC)cc1NC(=O)c1cccc(Cl)c1 408554079 BKUQBOXOQVFAID-UHFFFAOYSA-N 472.994 5.663 0 40 JKAB COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1Cl 408558770 SNFVBLJLCDHVAN-HSZRJFAPSA-N 494.827 7.013 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 408593680 CLDNPVZNYYGNTN-UHFFFAOYSA-N 456.930 5.071 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 408593692 CNCQJOJJQMZURB-UHFFFAOYSA-N 473.385 5.585 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(N3CCCCCC3)o2)C(=O)O)o1 408631489 FFBHQHLUQQBXSI-AQTBWJFISA-N 475.954 5.590 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 408646437 OHHIEOKRJOLSGH-UHFFFAOYSA-N 468.509 5.264 0 40 JKAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)c1C 408649230 ZPQDDNAPYZPWSO-OAQYLSRUSA-N 456.586 6.385 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 408678611 FTZKRUIRSUFFPM-NSHDSACASA-N 488.154 5.010 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(Cl)c3)n2)cc1 408699547 USGDTTWSWCQSFL-UHFFFAOYSA-N 495.808 6.473 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc(Cl)c1O 408812922 PVBLLWQUEBAMBO-ZIRSXLEASA-N 472.030 6.498 0 40 JKAB Cc1cc(/C=C2/SC(=O)N(C)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408821179 DFUPAYXRYWQLTE-KGENOOAVSA-N 491.638 5.953 0 40 JKAB CCCCCCC1=NN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)[C@@](O)(C(F)(F)F)C1 408953125 LNYCZFHBZIHZAX-XIKOKIGWSA-N 455.304 5.570 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1 408976485 AYQOEDQETARFBQ-QHCPKHFHSA-N 465.391 6.072 0 40 JKAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1C(C)C 408987236 FFZUITBQXHMRTN-OAQYLSRUSA-N 472.383 5.350 0 40 JKAB Cc1c(Cl)cccc1NCc1ccc(OCc2ccc(Br)cc2)c(Br)c1 409111540 COYKWXJHSBZVHJ-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CC(C)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21 409141266 JDTIKYKHSUEGHF-FBHDLOMBSA-N 459.398 6.841 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 409180206 XATZUESVSHWHAP-UHFFFAOYSA-N 476.985 6.369 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C1=O 409210682 LZHWJKGDXZKLPT-OYKKKHCWSA-N 475.566 5.654 0 40 JKAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc1-c1ccccc1 526052340 BCXBMQRGDOCPEG-HDICACEKSA-N 468.644 5.642 0 40 JKAB O=C(CCC(F)(F)F)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570664 NKSUQIROJZTOIP-UHFFFAOYSA-N 466.588 5.455 0 40 JKAB COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(OC)cc2)C[C@@H]3C(F)(F)F)cc1 674999 AFQMQULOBASPDE-QZTJIDSGSA-N 494.901 5.144 0 40 JKAB O=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1 719124 RCRZAKKLIAQTFL-UHFFFAOYSA-N 460.359 5.205 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2Cc2ccccc2)cc1 899483 YNGVEMFXKANSGO-UHFFFAOYSA-N 479.005 5.598 0 40 JKAB CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)c1ccc(-c2ccccc2)cc1 1341141 SENUOKZWXIYIAM-UHFFFAOYSA-N 486.593 6.717 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 1371374 ZYDQYZNMBJKIJX-QFIPXVFZSA-N 467.013 5.317 0 40 JKAB Cc1ccc2c(c1)[C@@]1(c3ccc(Cl)cc3)Oc3ccc(C)cc3[C@@](c3ccc(Cl)cc3)(O2)O1 1690905 VLRDVELJUOGRJA-NSOVKSMOSA-N 475.371 7.514 0 40 JKAB CCc1cccc(CC)c1NC(=O)/C=C/c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 1787323 QRMDJPSXZAJOMM-FYWRMAATSA-N 484.423 7.358 0 40 JKAB O=c1c(Oc2ccccc2Br)coc2cc(OCc3ccccc3Cl)ccc12 1939997 DNPSYIZSYSWPFH-UHFFFAOYSA-N 457.707 6.580 0 40 JKAB biogenic Cc1coc2cc3oc(=O)c(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(C)c3cc12 2091555 YQTPLWXPSWLQRB-UHFFFAOYSA-N 463.839 6.400 0 40 JKAB biogenic COc1cc(C(=O)Nc2c(-c3ccccc3Cl)c(=O)c3ccccc3n2C)cc(OC)c1OC 2365650 VVEQSZIIAWZSQR-UHFFFAOYSA-N 478.932 5.137 0 40 JKAB c1ccc(-c2c(-c3ccccc3)n(C3CCCCC3)c3ncn4nc(-c5ccncc5)nc4c23)cc1 2371376 PQKNWJVTZMCZDX-UHFFFAOYSA-N 470.580 6.980 0 40 JKAB COc1ccc(OC)c([C@H](Nc2ccccc2)[P@@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)c1 2389648 OBFVSWWBVQUAKS-CVYDZTKKSA-N 496.588 6.547 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1 2403249 JLZXPHVOGVEGDT-LJQANCHMSA-N 467.934 5.145 0 40 JKAB CCOc1ccccc1Oc1c(C)oc2cc(OCc3ccc(Br)cc3)ccc2c1=O 2433802 OYTLVKHJRUYHNY-UHFFFAOYSA-N 481.342 6.634 0 40 JKAB biogenic CC(C)(C)Oc1cccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 2583483 BWKICYYOJGUIIO-RUZDIDTESA-N 459.542 5.918 0 40 JKAB CSc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc5C4)c3)cc2s1 2658236 XJYUAXPPQPXLHU-UHFFFAOYSA-N 495.651 5.018 0 40 JKAB COc1ccccc1-c1nn(Cc2c(F)cccc2Cl)c(-c2ccccc2OC)c1Cl 2733307 IOLCBDQLAZFFCR-UHFFFAOYSA-N 457.332 6.729 0 40 JKAB O=C(NCc1cc2cc(Cl)ccc2[nH]1)c1ccc(COc2ccc(Br)cc2)cc1 2755143 GIAYTFZRGBDMIZ-UHFFFAOYSA-N 469.766 6.093 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3C)[C@H]2c2ccc(OCC)cc2)cc1 2762119 ICDWBNQWXXMQQM-RPBOFIJWSA-N 479.960 5.759 0 40 JKAB COc1ccc(CNc2nc(SCc3cc(C(C)=O)ccc3OC)nc3ccccc23)cc1 2948797 ORBSULRTTHGNCY-UHFFFAOYSA-N 459.571 5.754 0 40 JKAB O=C(N[C@@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 3012151 APLQHKFABMHWHP-AWEZNQCLSA-N 474.034 6.321 0 40 JKAB in-vivo O=C(NC(=S)Nc1nc2c(s1)CSc1ccccc1-2)c1ccc(C(=O)c2ccccc2)cc1 3193940 UEECWCZQOSIGDS-UHFFFAOYSA-N 487.631 5.774 0 40 JKAB Cc1ccc(OC(=O)Nc2cccc3c(NC(=O)Oc4ccc(C)c(C)c4)cccc23)cc1C 3671428 ZKJMNLLCMWJWHH-UHFFFAOYSA-N 454.526 7.295 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(c4ccc(F)cc4)C3=O)c2)cc1C 3953747 QZXUSBVYYXEKEJ-UHFFFAOYSA-N 463.896 5.131 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(-c2ccco2)nc2ccccc12 4057935 GBTCMUWHUIEQMK-UHFFFAOYSA-N 487.556 5.381 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)c(Cl)c2)c1 4122706 RTZLMIDMWCLGOP-UHFFFAOYSA-N 495.879 5.923 0 40 JKAB c1ccc(COc2ccccc2OCCOCCOc2ccccc2OCc2ccccc2)cc1 4256426 CLUCXKJECFPAHJ-UHFFFAOYSA-N 470.565 6.319 0 40 JKAB CC(=O)[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@]3(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@H]1CCC(=O)O 5742638 XPQHBSJTCFLKRX-LSBFSIDXSA-N 458.727 7.912 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C)cc2)cc1 6146294 GTWXJLNRYXMWME-UHFFFAOYSA-N 489.391 5.209 0 40 JKAB COCCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cc2ccccc2cc1O 6905452 GFLDYLJLAWXGLO-UHFFFAOYSA-N 484.581 5.334 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1OC 8431615 RXONEUKDSPVMHK-GBXCKJPGSA-N 465.347 5.709 0 40 JKAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3c(C)cc(C)cc3C)c2=O)cc1 8602416 RZHTYGMCKKQADM-UHFFFAOYSA-N 483.612 5.749 0 40 JKAB O=C(/C=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc2oc(-c3ccncc3)nc2c1 8721528 ULNRDIYQCOWQSF-YWEYNIOJSA-N 476.319 7.109 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CC[C@@H](C(C)(C)C)C3)c1 8722053 CPEXVMDWTHDZQO-QGZVFWFLSA-N 481.061 7.366 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N1c2ccccc2C[C@H]1C 8824546 HUYPRAAUOWHERC-OAHLLOKOSA-N 481.672 5.270 0 40 JKAB CC(C)c1ccc2oc(-c3cccc(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)nc2c1 8831971 HEZZEORIRXTMOP-UHFFFAOYSA-N 468.597 7.683 0 40 JKAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)cc1 8834354 RIAUTXJYECLDIX-JOCHJYFZSA-N 475.397 5.056 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccc(C)cc3C)CC2=O)cc1 8871531 NHMBIUDKNKYPNB-HSZRJFAPSA-N 483.612 6.041 0 40 JKAB Cc1cc(C)cc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)c1 8921265 LYGAXYGMVBLQQP-UHFFFAOYSA-N 468.294 5.969 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc(Br)cc1 8993757 OQFFZCWMTFKRHU-UHFFFAOYSA-N 477.745 7.316 0 40 JKAB Cc1ccccc1CN1CCC(C(=O)NCCSCc2c(Cl)cccc2Cl)CC1 9062919 QLRPJSFUYWALOW-UHFFFAOYSA-N 451.463 5.563 0 40 JKAB Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c1 9111755 PAQOMFOVAFKTCR-UHFFFAOYSA-N 450.564 5.047 0 40 JKAB CCc1ccc(-c2nc3c(c(SCc4cccc(F)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116406 HTGZPHFBJKHSTH-UHFFFAOYSA-N 473.573 6.030 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccc(Br)cc1 9158045 ZZVNDPDFBPRATG-HXUWFJFHSA-N 474.326 5.055 0 40 JKAB CC(C)CNC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1 9222859 SAGWKDZYTAAXPU-UHFFFAOYSA-N 481.622 5.160 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(C)ccc2O[C@H]3c2ccc(SC)cc2)cc1OC 9291731 SZHLKRQEEWPADB-SVBPBHIXSA-N 498.608 5.538 0 40 JKAB CCSc1ccccc1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2 9346843 HBIWFLADKOIOSD-UHFFFAOYSA-N 450.654 7.268 0 40 JKAB Cc1ccccc1C(=O)NCCn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21 9391842 GVUFXDUTUSITNR-UHFFFAOYSA-N 469.610 5.061 0 40 JKAB Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)NCCc3ccccc3)c3ccccc32)c1 9394616 LJFGCPAKQOITJQ-UHFFFAOYSA-N 485.653 5.139 0 40 JKAB CCc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 9409188 WGTAQUNCLRZGDD-NDEPHWFRSA-N 483.568 5.150 0 40 JKAB CCCC(=O)Nc1c(C(=O)N[C@@H](C)CCc2ccccc2)sc2nc3c(cc12)COC(C)(C)C3 9425269 FMSMQAPLINGLKH-KRWDZBQOSA-N 479.646 5.637 0 40 JKAB CC[C@H](C)c1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 9667616 VJEGXAVEOQEWND-SFTDATJTSA-N 471.576 6.288 0 40 JKAB CC(=O)c1sc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)nc1-c1ccccc1 9714775 RRZGVNRPULPRPA-UHFFFAOYSA-N 495.557 5.205 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3)c3ccc(CC)cc3c2=O)cc1 9855822 SBVSBCYNQWUHSL-UHFFFAOYSA-N 468.553 5.005 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)Cc2cccc(OC)c2O3)cc1 9859591 NFWHLCWTZHQMEQ-UHFFFAOYSA-N 499.592 5.978 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3cccs3)[nH]c3ccccc23)N1Cc1ccc2c(c1)OCO2 9905971 PALYDPGQXFBWOU-MHZLTWQESA-N 464.546 6.371 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@H](C)C(=O)Nc3ccccc3C)n2)cc1 9908102 HZHQZOPKQIVWRP-HXUWFJFHSA-N 467.577 5.723 0 40 JKAB O=c1c2sc3ccccc3c2n(Cc2ccc(F)cc2)c(=O)n1-c1ccc(F)c(Cl)c1 9959728 UVLMUJIJOBHCTF-UHFFFAOYSA-N 454.885 5.347 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(Cc2cccs2)n1C1CC1 10021634 VJURGIUYECVAFT-CQSZACIVSA-N 469.661 5.187 0 40 JKAB COc1cc(C(=O)OCC(=O)c2ccc(Br)cc2)ccc1OCc1ccccc1 10042030 PBYOYGBLQWBDAQ-UHFFFAOYSA-N 455.304 5.076 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1 10098545 MGQDGGBFEQQFOB-UHFFFAOYSA-N 451.741 5.138 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3c(c2=O)SCC3)c1 12140555 NUQUYORTXNKAJC-UHFFFAOYSA-N 491.560 5.247 0 40 JKAB CCOc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)ccc1O 12411482 LIEPOPJIKJBLKK-QKZGOTKPSA-N 474.601 5.251 0 40 JKAB biogenic,in-vitro O=C(Nc1ccc(Cl)cc1Cl)c1cc2ccc(O)cc2o/c1=N\Nc1ccc(Cl)cc1 12463616 LINNPGQKERBPQN-SLMZUGIISA-N 474.731 6.279 0 40 JKAB Cc1cc(C)c(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c(C)c1 12482676 OSCXKGQOVCWAPZ-NDEPHWFRSA-N 492.660 6.578 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1sc2cc(F)ccc2c1Cl 12496350 AFLGIFQCFUUUNL-UHFFFAOYSA-N 466.987 5.429 0 40 JKAB C[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)C(=O)NCCc1cccs1 12536802 KYXFNIDPMDNAJJ-KRWDZBQOSA-N 483.062 5.413 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)NCc3ccco3)nnc2-c2cccc(Cl)c2)c1 12606413 CSAARRLWIFOJLY-UHFFFAOYSA-N 452.967 5.206 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(CC(C)C)CC(C)C)n2CCc2ccccc2)cc1 12631239 BACRYBGLSAUQKU-UHFFFAOYSA-N 480.678 5.429 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1-c1ccccc1C 12636077 QYNDVYMLJZBERW-AZUAARDMSA-N 479.650 5.045 0 40 JKAB CCOc1cc(-c2ccc3c(c2)OCO3)c/c(=N\c2ccc(OC)c(OC)c2)c2c(C)oc(C)c12 12661579 XMOKLFSQJZNEMD-XHLNEMQHSA-N 473.525 6.094 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCC[C@H](c2nc3ccccc3s2)C1 12795907 ZRRNAAQASLPKIH-AWEZNQCLSA-N 471.007 5.498 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)NCCc1cccs1 13014505 NSFFVZCCGNELIM-KRWDZBQOSA-N 466.607 5.034 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)cc3)nn(CN(C)Cc3cccc(F)c3)c2=S)cc1 13069210 LFUJBCLOEVDKPY-UHFFFAOYSA-N 452.986 6.261 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3sc(C)c(C)c3c2=O)c1 13114550 WRVSVHNFFOYXNT-UHFFFAOYSA-N 459.596 5.829 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2cccs2)c(OC)c1 13497280 ZNNQAXQBHZJDCE-XMMPIXPASA-N 482.602 5.191 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500062 BNYBTGKBEBJULR-QHCPKHFHSA-N 464.658 5.563 0 40 JKAB Cc1cccc(C(=O)N2CCc3cc(-c4nc(NC(=O)CN5CCCCC5)sc4C)ccc32)c1 13564962 CKMHMMKPBZHMQC-UHFFFAOYSA-N 474.630 5.054 0 40 JKAB COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)cc1 13647481 MYPZMDLYUIDYSA-UHFFFAOYSA-N 454.570 5.990 0 40 JKAB CCN(CC)C(=O)[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1 14109826 LFWAYFOZSVUXKZ-JOCHJYFZSA-N 482.005 5.393 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccccc2C(=O)c2ccccc2)cc1 14200778 CIBWFTHZHCQUMH-UHFFFAOYSA-N 450.494 5.431 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccccc1 14270465 XYQSSICFTHMJAF-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2oc(-c3cc(C)cc(C)c3)nc2c1 14275699 CBIOWGTYUDSISR-UHFFFAOYSA-N 481.577 6.400 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)c1C 14405459 OEMUBJHBFXJLME-UHFFFAOYSA-N 469.383 5.567 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 15221840 ZRPHRZLLPZUCTQ-HWUWQJTLSA-N 481.979 6.056 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c(C)c1 16284941 SQTBGGKEFNDPOR-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(-c4nc5cc(Cl)ccc5o4)c3)o2)cc1Cl 16346784 PPLNHXYJMVTLGJ-FMIVXFBMSA-N 489.358 8.022 0 40 JKAB O=C(/N=c1\ss/c(=N\c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1ccccc1 16451253 ARMNMMJQRJMFHP-VQINFILPSA-N 458.395 5.881 0 40 JKAB COc1cc2c(cc1NC(=O)CSc1nnc(-c3cccc(Cl)c3)n1C)oc1ccccc12 16807934 KZSWZUCEBWWTQR-UHFFFAOYSA-N 478.961 5.774 0 40 JKAB Cc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC(C)C)cc5)oc4C)ccn3n2)cc1 17051455 IXMZGWMUFMJJPV-UHFFFAOYSA-N 454.530 5.270 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4c(F)cccc4Cl)C3=O)o2)cc1 17167219 WHGIXSRYKKHWSS-ODLFYWEKSA-N 459.951 6.768 0 40 JKAB CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 18154892 POLMJDIEAXQIPX-BDTNDASRSA-N 484.499 5.478 0 40 JKAB Cc1ccc(CN(C)C(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 20112285 KHTDOFIDYKBXIX-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB CCCN(CCC)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3)c12 20378550 ASQHRMGGCVIXBB-UHFFFAOYSA-N 451.617 5.361 0 40 JKAB CC(C)C[C@@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccccc1 20454771 ZYIIGIOFLHGTQB-HSZRJFAPSA-N 456.995 5.658 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccccc3Oc3ccccc3)c2)cc1 20481143 KLXOHDWMFVXNAE-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB COc1ccc(S[C@H](C)C(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1OC 20492566 NNJHTHUMBGVNJR-CYBMUJFWSA-N 460.448 5.541 0 40 JKAB Clc1ccc(OCc2nn3cc(-c4ccc(Br)cc4)c4c3n2CCCC4)c(Cl)c1 22079566 KBGDVFYIEKUGQQ-UHFFFAOYSA-N 491.216 6.787 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccc(Br)cc2)cc1 22276408 JPFCHASTPONKLG-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22317481 BFOFRDKGYCTCBS-RUZDIDTESA-N 480.630 5.083 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccccc2SCC)S(=O)(=O)c2ccccc2)cc1 22428842 APCQCCRTXUADDE-UHFFFAOYSA-N 470.616 5.031 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 22520783 URFWQTXMNBHYPB-XMMPIXPASA-N 464.993 6.686 0 40 JKAB CC(=O)N(c1nc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)cs1)c1c(C)cc(C)cc1C 23989414 JTIONBZIIFREEH-OAQYLSRUSA-N 490.698 6.742 0 40 JKAB CC[C@@](C)(c1nnnn1[C@@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C)N1CCOCC1 25178037 GMJLQLFCHOSSHX-WFJSRYMFSA-N 452.430 5.238 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 26270775 UVZUFUGNHDDLRQ-VUARJUAMSA-N 490.772 9.253 0 40 JKAB COc1cccc(OCc2ccc(C(=O)Nc3ccc(Br)cc3Br)o2)c1 28226446 INXFIFOUESHDAW-UHFFFAOYSA-N 481.140 5.645 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@@H](CC(C)C)c3ccccc3)ccc2C)cc1 30864246 BRMSZMKQYCRJEB-VWLOTQADSA-N 450.604 5.621 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1C 32126883 UZYVKRVWORVMCY-UHFFFAOYSA-N 451.551 6.392 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cc(C)ccc4C)cc3s2)c1 33018967 AMHNCSROOGSNFX-UHFFFAOYSA-N 476.627 6.596 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Br)ccc1OCc1ccc(C)cc1 33602355 IKJUNHBCKMVIBE-JOCHJYFZSA-N 499.430 6.104 0 40 JKAB Cc1ccccc1-n1nnnc1C1(Nc2ccc(OC(F)(F)F)cc2)C2CC3CC(C2)CC1C3 35170759 HDUPUQLBBCJQKL-UHFFFAOYSA-N 469.511 5.633 0 40 JKAB O=C(CSc1ncnc2ccccc12)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 35332626 IWEIPAHEEGTLBX-FQLDKAAJSA-N 470.554 5.731 0 40 JKAB Cc1c(Cl)cccc1NC(=O)Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21 35371899 SLNZPKLKEASBMM-UHFFFAOYSA-N 474.923 5.139 0 40 JKAB C[C@H]1[C@@H](OC(=O)c2ccccc2)CC[C@]2(C)[C@H]1CC[C@@H]1C[C@H](OC(=O)c3ccccc3)CC[C@@]12C 37246181 KLWFOZGDHXPYQR-DIVJYQMSSA-N 474.641 7.090 0 40 JKAB CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5oc6c(c5c4)C[C@H](C(C)(C)C)CC6)ccc1c23 48311242 UNZIPDKPHKEYAT-MRXNPFEDSA-N 488.609 6.128 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1cccc2ccccc12 57316448 WCFIFWZVSHPEAX-UHFFFAOYSA-N 465.372 5.667 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 59559221 CXHURWDCKHSXLN-UHFFFAOYSA-N 486.015 5.833 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3ccsc3c2=O)c1 67209410 UIHTWNYDHOOGIR-UHFFFAOYSA-N 486.416 5.249 0 40 JKAB COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)Nc3nc4ccccc4n32)c(OC)c1OC 72333477 CDSCTOGBLLTDBV-HSZRJFAPSA-N 477.561 5.227 0 40 JKAB Cc1cc2oc(=O)c(CC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c(C)c2c2occ(-c3ccccc3)c12 79188764 TWXFFGDXECIEOL-WIOPSUGQSA-N 498.623 5.746 0 40 JKAB biogenic O=C1c2ccccc2C(=O)N1c1nc2n(n1)[C@@H](c1ccc(Cl)cc1Cl)C=C(c1ccccc1)N2 100908164 OWESMXRLTJBMOS-OAQYLSRUSA-N 488.334 5.442 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(Cl)c4)[C@@H]3C2=O)cc1 101076769 BLEWUOTVXDZSIJ-HJOGWXRNSA-N 462.933 5.180 0 40 JKAB C[C@@H](C(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 102676432 HYBFQIXAQRMZGS-GKHSXJPSSA-N 458.602 5.072 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Oc5cc(C)nn5-c5ccc(Cl)cc5)(C4)C2)C3)cc1 102913657 BHSKTPZAMCBLMM-VHDHYXBKSA-N 461.005 6.586 0 40 JKAB COc1ccc(CCC(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(Cc2ccccc2)n1 103298788 CQAFXNJXEWGXKF-UHFFFAOYSA-N 472.541 5.308 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1OCC 106721422 XDJNZTNLMGIMTK-NDENLUEZSA-N 466.386 6.417 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1 108247299 RGMAITROTCVATD-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB C[C@H](OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 110533140 FXGYCEHJUKBNQH-JVOBEXOSSA-N 488.600 6.231 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1Cl 222727088 XNHJPVDQHYMGHW-LBPRGKRZSA-N 494.271 5.697 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)ccc2Cl)c1C 223183353 HLDZSOADLBCHQP-SFHVURJKSA-N 483.033 5.737 0 40 JKAB O=C(NCc1cccnc1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223211235 NXIUAVSUXDTUFK-LJAQVGFWSA-N 495.598 5.110 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1C 223248103 KSZZZBDCWOEEND-UHFFFAOYSA-N 462.921 5.161 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1OCC 223305410 CAYYISVAUWPWFG-URPBSQGJSA-N 478.614 5.502 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccco1 223363248 SRPGBPGAXOOAOK-FGZHOGPDSA-N 470.381 6.414 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 223496295 KLRQIQIDLBJRPB-HXUWFJFHSA-N 485.839 5.748 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 223626058 PCIRZAZBEIYSHP-AREMUKBSSA-N 460.618 5.503 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223730790 HRNVMUZCHYFKFH-AREMUKBSSA-N 450.667 5.949 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)c1 223876677 KKAFOMIFDYDCKJ-XZOQPEGZSA-N 491.956 5.576 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1 224069017 GHGDXQCXOYGXQC-MUUNZHRXSA-N 488.697 5.952 0 40 JKAB Cc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NCC(C)C)c1 224166644 NKVLVSALEZKAJM-DEOSSOPVSA-N 456.630 5.707 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224226558 FYIMQCZCCJWIGC-UIOOFZCWSA-N 453.615 5.429 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2OC)cc1 224271535 XYSKDQRVXXPRGV-UHFFFAOYSA-N 455.510 6.327 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(CSc4ccc(C)cc4)c3)ccc2s1 224343806 QDABNQXEGCJSKH-UHFFFAOYSA-N 477.607 6.550 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224386537 HAFPCFVFAOAGDT-KAYWLYCHSA-N 496.636 5.959 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224413627 FHGPWWNBGSSNAQ-DNQXCXABSA-N 463.965 6.620 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224636305 TWMKAWBYMJQYIP-MUUNZHRXSA-N 486.656 5.409 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 224779385 WWDGTFFDWRBCAF-IBGZPJMESA-N 465.059 5.561 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224819807 FWHKPKMPFZHMBO-SANMLTNESA-N 463.021 5.356 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC1CCCCC1 224903712 BWISNMXIMOVMFC-SFHVURJKSA-N 461.433 5.711 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1Cl 224948602 NXYWTBVDUAVZOV-QZTJIDSGSA-N 480.840 5.745 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1Cl 224965821 AQUHGASXKUDOFF-DNQXCXABSA-N 478.980 5.851 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1)S(C)(=O)=O 224975367 ADKGLCDLEXMBIS-UHFFFAOYSA-N 491.657 5.512 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1)c1ccc(OC)c(C)c1 225040499 JTRVJICLVOBPOK-QHCPKHFHSA-N 466.603 5.302 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225160822 YIHFHEWXEVHYKQ-VXKWHMMOSA-N 477.048 6.194 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225279985 DVXTUNLDCNMQBI-PMERELPUSA-N 498.711 6.473 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 225299482 XVYMJYUASSNLFP-DEOSSOPVSA-N 491.459 5.937 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 225309476 AZJZQNITMKAWTK-IAGOWNOFSA-N 451.394 5.013 0 40 JKAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C 225368254 IPUBDVPCBQQMHM-SXOMAYOGSA-N 490.673 5.645 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 225484559 GFQLZAIYUKYWGK-URXFXBBRSA-N 468.638 5.139 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225607524 HBVNUSDDXLLNBP-QGZVFWFLSA-N 481.420 5.103 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225632448 NCEOXPVOXPGHAS-INIZCTEOSA-N 453.435 5.336 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 225961568 ADIABCCPJYSQQF-QHAWAJNXSA-N 466.699 5.387 0 40 JKAB C[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCCCc2ccc(F)cc2)n1 225968733 QZKACNKJTXFVHL-LJQANCHMSA-N 479.625 5.706 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccc4cnccc24)C3)cn1 257303329 SGTINWSESJXIPR-ZEQRLZLVSA-N 464.569 5.751 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1coc3ccc(Cl)cc3c1=O)c1cn(C(C)C)c3cccc(c13)N2 263586521 VGDJUFPQGSTZOL-QHCPKHFHSA-N 487.943 5.182 0 40 JKAB biogenic Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)c(Cl)c2)cc1 408584495 QNOMWWVCAXHLHD-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(C(C)C)c(OC)cc3C)C(=O)O)o2)c1 408634173 RSALRQIFNGHZDO-NHDPSOOVSA-N 470.547 5.412 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc2ccccc12 408669059 WAOKXGLFXUEIHM-NTOOTBGVSA-N 487.596 6.253 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2cccc(Cl)c2)c1 408698655 QYXOXUILSNKKRT-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB Cc1ccccc1-n1nc(C(=O)OCC(=O)c2ccc(Br)cc2)nc1-c1ccc(F)cc1 408698987 UBDVDAKREHURPE-UHFFFAOYSA-N 494.320 5.184 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)cc1 408702081 BLYAWFUXRSKSQX-QGZVFWFLSA-N 488.993 5.172 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408702430 FZAKSSSMIIGESE-CQSZACIVSA-N 465.358 5.200 0 40 JKAB Cc1ccc2nc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OCC(C)C)sc2c1 408737915 PYIMKGXCHIWRNK-FQEVSTJZSA-N 450.564 5.018 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2c(C)cc(C)cc2C)N[C@H]1c1ccccc1OCC 408989182 KINBPPFDGDMKRA-DEOSSOPVSA-N 452.620 5.781 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)Cc2c(F)cccc2Cl)cc1 409007205 VGQNGLHJYYZKTH-UHFFFAOYSA-N 495.403 5.579 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 409022455 OPRLCVZRXJFCLS-UDWIEESQSA-N 488.993 5.509 0 40 JKAB Cc1ccc(-n2c(-c3ccccc3)cc(/C=C3\Sc4ccccc4NC3=O)c2-c2ccccc2)cc1 409102244 VTCMWWOVYJAHKF-OFWBYEQRSA-N 484.624 8.205 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cc(C)ccc3C)n(-c3ccc(F)cc3)c(=O)c2c1C 409118864 RFYWCHHHKDYKIH-UHFFFAOYSA-N 495.645 6.195 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 409191420 GYJPCZWEULGGLR-HZHRSRAPSA-N 465.958 6.559 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1Cl 409301339 CAOJVGZJPWHREF-UJKMTWAASA-N 464.746 5.499 0 40 JKAB CSc1ccccc1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409325206 XRLOLUJMGUAFEN-UHFFFAOYSA-N 475.035 5.200 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)c1 409359404 JFMUVHGGJZHCGT-UHFFFAOYSA-N 483.446 5.295 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nc(C)cs1 409363487 UALOIBXBHMTGNO-UHFFFAOYSA-N 488.491 5.534 0 40 JKAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1 409365358 YXJTVTCQKZYYKJ-UHFFFAOYSA-N 490.243 6.385 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O)c1ccc(Cl)cc1 409389348 YEPLUGMUEFJAAH-ZWSORDCHSA-N 494.739 5.672 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2)CO[C@H]1c1ccc(OCC(=O)Nc2ccc(N(C)C)cc2)cc1 585291587 AJHVPIIPTQMDGQ-GVTDLTHXSA-N 472.629 6.288 0 40 JKAB CCN1CCCCCN(C(=O)c2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582675 HADFODFAZYVGSB-NOZRDPDXSA-N 469.025 5.818 0 40 JKAB CCCn1nccc1C(=O)N1CCCCCCN(CC)C(=O)c2ccccc2OC[C@@H]1CC(C)C 643584315 MAMJFHQIEPZBDH-QHCPKHFHSA-N 482.669 5.265 0 40 JKAB COc1cc2oc3ccccc3c2cc1N(CC(=O)N1CCCCC1)S(=O)(=O)c1ccc(C)cc1 628536 XUJRQPZLEUOFSW-UHFFFAOYSA-N 492.597 5.111 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(F)cc3)cc2c1 879546 KDJIPCVIFDEHKI-UHFFFAOYSA-N 479.552 5.604 0 40 JKAB C[C@@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)Nc1cccc2ccccc12 886543 ICADWRJJKGWCLG-GOSISDBHSA-N 451.555 5.602 0 40 JKAB COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccco4)=NN32)cc1Br 934701 CCSRSYCZFLHYJL-HTAPYJJXSA-N 455.308 5.302 0 40 JKAB CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1cccc(Cl)c1 1107194 GHUQBDKGLFCQHX-UHFFFAOYSA-N 455.938 5.237 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 1331553 JWRLQOIWZQNFRQ-HHHXNRCGSA-N 490.575 5.655 0 40 JKAB O=C(Nc1ccc(I)cc1)c1cccnc1SCCC(F)=C(F)F 1402593 LQBWCZHFSGOCAX-UHFFFAOYSA-N 464.250 5.498 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)o4)=NN32)cc1OC 1453756 HSSHEFPTMXYKQR-MBSDFSHPSA-N 469.335 5.610 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)c2)cc1Cl 1785701 PCPQDHKWPLAJBD-UHFFFAOYSA-N 494.378 5.375 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 1862921 AQIAKSDFAHEUAK-RUDMXATFSA-N 473.743 7.116 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)c2)c(C)c1 1954152 ACZXVYWQFWXBLY-UHFFFAOYSA-N 451.954 5.120 0 40 JKAB COc1cc2c(cc1OC)-c1cc(Oc3ccc(Cl)cc3OCc3ccccc3)nc(=O)n1CC2 2202895 SSPPQSKOCGNWDQ-UHFFFAOYSA-N 490.943 5.508 0 40 JKAB CSc1nc2n(n1)[C@@H](c1cccs1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccccc1 2255872 SJFKILHMGXXOPB-SFTDATJTSA-N 465.003 6.275 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C(C)(C)C)C3 2274514 ANYOVEBXOVPIQF-SFHVURJKSA-N 454.705 7.271 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2cccc(Br)c2)cc(OC)c1OC 2276086 MIXGZZZJTRWHQF-JOCHJYFZSA-N 469.335 5.246 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1sc2cc(Cl)ccc2c1Cl 2314799 INHWRGKZVUODGU-UHFFFAOYSA-N 484.411 5.718 0 40 JKAB O=C(Nc1ccccc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3012277 ZTPCLJUEAMTVFA-KDOFPFPSSA-N 464.831 5.178 0 40 JKAB O=S(=O)(c1ccccc1)c1cnn(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)cc1 3125296 LAHBKZZHTQFUMM-UHFFFAOYSA-N 463.773 6.332 0 40 JKAB CCN(C(=O)c1cc2cc(Br)cc(Br)c2o1)c1cccc2ccccc12 3181384 OZTPCXCKKAMMPX-UHFFFAOYSA-N 473.164 6.778 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)cc12 3218014 STIGWHUHMFDWSR-UHFFFAOYSA-N 459.449 5.210 0 40 JKAB COc1ccc(CSc2nnc(SCC(=O)c3ccc(Cl)c(Cl)c3)s2)cc1 3347241 PNZUNQQZHJKHLD-UHFFFAOYSA-N 457.429 6.121 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(Br)cc2F)s1 3347358 BLTYOSXBQZSAOX-UHFFFAOYSA-N 483.388 5.313 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 3441176 SEQOMHIIMLHISW-JPYJTQIMSA-N 498.608 5.337 0 40 JKAB O=C(NCCOc1ccccc1F)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 3446104 XUGAFAGGEFZSGD-UHFFFAOYSA-N 462.524 6.517 0 40 JKAB COCCNc1nnc(S[C@@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)s1 3534069 XLCAVJWPWSAGGI-AWEZNQCLSA-N 485.660 5.301 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c(/C=C/c2ccccc2)nc2ccccc21)[C@H](C)COC 4108696 JSWZUFVQQWBTTP-KIYMODEPSA-N 467.613 6.146 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C=C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 4293163 RHWCHIRIOBZLHF-KQNFCGMVSA-N 488.665 5.484 0 40 JKAB CO[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(=CC[C@@H]5C(C)(C)C(=O)CC[C@]45C)C[C@@]3(C)CC[C@H]2C1(C)C 5119300 DJDONKFPLSVJGI-PEJKIMLZSA-N 454.739 8.002 0 40 JKAB CCc1ccccc1NC(=S)N(CCCN(CC)CC)Cc1cc2cc(OC)ccc2[nH]c1=O 6135457 ANXCRCUBPBHCMT-UHFFFAOYSA-N 480.678 5.030 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3Br)n2-c2ccccc2)cc1 6136568 VZBZACNVSOVDIM-UHFFFAOYSA-N 480.387 5.680 0 40 JKAB CCCc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2c(=O)n1Cc1ccc(Cl)cc1 6501572 PUTAGWAEIGCDAG-UHFFFAOYSA-N 481.383 6.348 0 40 JKAB Cc1ccc(C(=O)N(c2ccc3oc4c(c3c2)CCCC4)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 8439017 DULRSURKVPTTHH-UHFFFAOYSA-N 487.621 6.779 0 40 JKAB CC(=O)Oc1ccc(Cl)cc1/C=C/c1ccc2cccc(OCc3ccccc3Cl)c2n1 8453124 MYBCJVPZQVQURQ-JLHYYAGUSA-N 464.348 7.216 0 40 JKAB O=C(Cc1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 8690394 FGQGZXLTRNLSPY-UHFFFAOYSA-N 453.322 5.115 0 40 JKAB O=C(Nc1ccc(Oc2ccc(F)cc2)c(C(F)(F)F)c1)c1ccc(Br)cc1 8781047 DIZJSQUUVLFUBB-UHFFFAOYSA-N 454.217 6.652 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)c3)oc2c1 8831010 DOVHOKABTHIRNI-UHFFFAOYSA-N 459.571 5.965 0 40 JKAB Cc1ccc(C(=O)Oc2ccc([C@H]3Oc4ccccc4[C@@H]4CC(c5ccc(C)cc5)=NN43)cc2)cc1 8838260 ZHCWKUBSAVXAFK-MFMCTBQISA-N 474.560 6.765 0 40 JKAB O=C(Nc1nnc(-c2ccccc2SCc2ccccc2)s1)Nc1ccc(Cl)cc1Cl 8856697 SMQOAAYVVSQTHI-UHFFFAOYSA-N 487.437 7.448 0 40 JKAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc([C@@H](C)Oc4ccccc4F)o3)c2C)no1 8893807 XHSVKBABDJXPGI-OAHLLOKOSA-N 456.499 5.028 0 40 JKAB COc1cc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)ccc1NC(=O)c1ccco1 8900758 IOLROXFTVLKNAV-UHFFFAOYSA-N 497.762 6.135 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)nnc1-c1cccs1 8901595 XPXUTELXCZMCHC-LJQANCHMSA-N 477.615 5.398 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2F)CC1)c1ccccc1 9063503 UFLWDASBSCTEMP-FQEVSTJZSA-N 459.565 5.167 0 40 JKAB CCOc1cc(C(c2c(O)n[nH]c2-c2ccccc2)c2c(O)n[nH]c2-c2ccccc2)ccc1O 9187194 LDJHSJQETOGWLN-UHFFFAOYSA-N 468.513 5.163 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1Sc2nnc(-c3ccccc3)n2NC12CCCCC2 9189613 AXFAOKCPWPCBNB-SFHVURJKSA-N 473.524 5.323 0 40 JKAB biogenic COc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C)n2)c1 9209605 XRVURHCEUZOMJF-OAQYLSRUSA-N 477.314 5.017 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@@H](c1ccccc1)N2 9215639 XEQIDEDCLMMJGU-JKLYREDQSA-N 485.975 5.738 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](Cc4ccccc4)[C@H]3C2=O)cc1 9462882 IPFLJDRUQGGQBC-PFBJBMPXSA-N 470.569 5.177 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2nnc(C3CC3)o2)c1C(=O)N1CCCCC1 9494042 DFLIBOUUDLSTKL-UHFFFAOYSA-N 482.631 5.341 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2ncnc3cc(-c4ccc(F)cc4)sc23)cc1 9499473 VFAUJXANULBNAI-ZDUSSCGKSA-N 466.563 5.575 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 9502161 PXWXCYYLGYEILB-UHFFFAOYSA-N 461.562 5.186 0 40 JKAB Cc1ccc2nc(CSc3nc4scc(C5CC5)c4c(=O)n3C3CCCCC3)cc(=O)n2c1 9508127 IJFJTZOPALSDSZ-UHFFFAOYSA-N 478.643 5.449 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1 9534863 MMFSWSQSISZLLG-JOCHJYFZSA-N 477.611 5.099 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3F)[C@H]2c2cccs2)cc1 9603673 HUFFDHLWJJCXIJ-UUOWRZLLSA-N 484.524 5.001 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3CCC(C)CC3)n2-c2cccc(C(F)(F)F)c2)cc1 9632439 FNXYBRPHGVHPCG-UHFFFAOYSA-N 490.551 5.312 0 40 JKAB Clc1ccccc1OCc1nnc(SCc2cc(Cl)c3c(c2)OCCO3)n1C1CC1 9644467 DNRNQGUAVKBPRZ-UHFFFAOYSA-N 464.374 5.562 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9664931 XZTWMNHOAAVXJH-UHFFFAOYSA-N 478.961 5.356 0 40 JKAB Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)c5ccccc5)c4)cc3C2=O)c1C 9720826 WZTWCYRBOVSKPR-UHFFFAOYSA-N 474.516 5.587 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)c1 9752441 HIYYVIDDQMZTJC-UHFFFAOYSA-N 479.558 5.006 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc(-c3cccs3)n2C2CC2)cs1 9817585 PKCNSNJWQKIDAY-UHFFFAOYSA-N 453.618 5.775 0 40 JKAB Cn1ccnc1[C@@H](NC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 9955246 FBNRITOYFGTXSG-FQEVSTJZSA-N 452.769 5.445 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)COc4c(C)cc(Cl)cc4Cl)c3)nn12 10010353 NFNFBEYKWNLVBA-UHFFFAOYSA-N 492.388 5.057 0 40 JKAB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 10218489 PFOMNZKMKSXBND-UHFFFAOYSA-N 466.584 5.170 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccccc12 10246258 AUZZUSCHZCDHKB-UHFFFAOYSA-N 482.486 6.812 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 10362643 PVKXCCHAQAWCSA-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccc(Cl)cc3)n2CCCOC)n1 10366206 WVBSZYRWKURWAN-UHFFFAOYSA-N 485.997 5.376 0 40 JKAB COc1cc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4)=NN32)ccc1OCc1ccccc1 12194285 YRYPIJVPNQFBLM-SUYBVONHSA-N 492.575 6.525 0 40 JKAB CC(=O)c1sc(NC(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)nc1C 13017401 PBYATVKTLJANRI-UHFFFAOYSA-N 454.602 5.679 0 40 JKAB C[C@H](Sc1nc(-c2ccc(Br)cc2)nc2ccccc12)c1nnc(-c2ccccc2)o1 13095535 IVMMGWBRIDMCDF-HNNXBMFYSA-N 489.398 6.963 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nnc(-c4cc5c(s4)CC[C@H](C)C5)o3)[nH]c(=O)c2c1C 13116227 RHWIVZCFAYXVRI-JOYOIKCWSA-N 458.634 5.691 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1ccc(Br)cc1 13425313 ZIFDIDFWMDTEDC-UHFFFAOYSA-N 494.336 5.754 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)Cc1cccs1 13497698 GNFFXYIOENPXEC-QHCPKHFHSA-N 456.995 5.366 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499275 COMUCACHZMNUJY-RUZDIDTESA-N 472.637 5.512 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499427 WAXWTBVPOUZSNB-RUZDIDTESA-N 472.637 5.430 0 40 JKAB Cc1cccc2cc(CN(C3CCCC3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 13500609 HBUNHLXCVCPUDR-SANMLTNESA-N 470.621 5.013 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)cc12 13522110 YJAWLIWUAPGQIN-AWYKWWOESA-N 477.630 5.273 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c(C)c1 13647490 SPJBATBKWHMKFH-SANMLTNESA-N 474.582 5.198 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C(N)=O)C1 13954600 BNRTYHYPFCZIEJ-NSHDSACASA-N 455.407 5.322 0 40 JKAB Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1Cl 14069863 YCGXTRCRQSFLAV-UHFFFAOYSA-N 461.296 5.539 0 40 JKAB COc1cc(NC(=O)c2cc(Br)c(OCc3ccccc3)c(OC)c2)cc(OC)c1 14084576 CAPMHKZJAZIUIE-UHFFFAOYSA-N 472.335 5.306 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1Cc1cccc2ccccc12 14132055 GVJFGEYFELLNEY-YDZHTSKRSA-N 480.372 7.643 0 40 JKAB CC(C)N(Cc1nnc(-c2ccccc2)o1)Cn1nc(C2CC2)n(Cc2ccccc2)c1=S 14201890 WYBXLRJOQRIWMS-UHFFFAOYSA-N 460.607 5.258 0 40 JKAB CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(CN2CCc3sccc3[C@@H]2c2ccccc2)C1=O 14202055 VAAPGGDHJRGIFX-DHLKQENFSA-N 466.006 5.164 0 40 JKAB CCn1c(=O)c(C)nc2cc(C(=O)Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)ccc21 14233739 APNBPDXDBXFXTN-UHFFFAOYSA-N 494.473 5.248 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc2c(Cl)cccc12 14269838 PPOPBYZGFBLFGY-UHFFFAOYSA-N 457.942 6.428 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=O)c4ccccc4I)c3)oc2c1 14272289 QNQGVSSVKYLJOV-UHFFFAOYSA-N 454.267 5.660 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc2nn(-c3ccccc3)nc2c1 14278403 HPUYRJZOMQPSSA-DHZHZOJOSA-N 475.335 6.639 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc(Cl)ccc2Cl)CC1 14291144 YECWMUBBLOYQKJ-UHFFFAOYSA-N 454.785 5.204 0 40 JKAB O=C(Oc1ccc(-c2ccccc2)cc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1 14602192 YKRUFOISARLXQN-UHFFFAOYSA-N 461.992 5.075 0 40 JKAB O=C(Cc1csc(-c2cccc(Cl)c2)n1)Nc1ccccc1C(=O)NCc1ccco1 14704055 JFSMPURIYCVQGP-UHFFFAOYSA-N 451.935 5.168 0 40 JKAB CS(=O)(=O)Cc1ccc(C(=O)N(Cc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)cc1 14820414 HJQVTEIYAKYWMV-UHFFFAOYSA-N 480.586 5.341 0 40 JKAB O=C(Nc1cc2c3c(c1)[C@@H]1CCC[C@H]1CN3C[C@@H]1CCC[C@H]21)c1ccc(Br)cc1 15134446 PQKUDYPBYPMZIW-IDPBPBMLSA-N 451.408 6.302 0 40 JKAB Cc1cc2c(cc1Br)C(=O)[C@](CN1CCC[C@H](C)C1)(Sc1ccccc1)CO2 15229083 BJMSWBIHQDIOAG-QMHKHESXSA-N 460.437 5.596 0 40 JKAB Cc1ccccc1NC(=O)Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21 15680851 FGWGPSJOGGDVPD-UHFFFAOYSA-N 452.963 5.216 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccc(C)cc4)cc2)N3)C1 15946976 PHPKEEGJWMIBIH-CJFMBICVSA-N 488.653 7.246 0 40 JKAB O=C(Nc1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1)c1cc(Br)ccc1Cl 16429330 ZZYRUQZCACAZQX-UHFFFAOYSA-N 461.146 6.552 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OCC)cc4)nc3c2)cc1 16678254 XHGFXGLIOJLSEF-UHFFFAOYSA-N 475.570 5.809 0 40 JKAB CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 18102936 XYZIWRRLWQCUOS-VJGNERBWSA-N 486.568 5.098 0 40 JKAB Clc1ccc2c(c1)[C@@H](N1CCN(CCOc3ccccc3)CC1)Cc1ccccc1S2 19802432 IPNMMSBKYYISMR-DEOSSOPVSA-N 451.035 5.785 0 40 JKAB CCCN1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccc(C)cc4)c(=O)c23)C1 19940201 VTJDAIZGIUXEIC-UHFFFAOYSA-N 489.666 5.499 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)c(C)c1 20004601 KJNDQJCQYHODDN-JOCHJYFZSA-N 490.547 5.159 0 40 JKAB O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1cc(I)ccc1Cl 20138585 MNUBQJRQKPDZAR-UHFFFAOYSA-N 488.108 5.603 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)c4cc(Br)ccc4Cl)ccc3o2)cc1 20411194 QEUUJLBCWQFCHL-UHFFFAOYSA-N 469.766 7.286 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(Cl)c(C)c4)cc3)CC2)cc1 20528473 DADGOMNXFAGRCR-UHFFFAOYSA-N 492.019 5.191 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)N(C)Cc2c(F)cccc2Cl)c1 21197611 HULUZNSCRUDQPG-UHFFFAOYSA-N 472.969 5.491 0 40 JKAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)c1 21580143 DKBKTMUDZRIORH-UHFFFAOYSA-N 490.585 5.163 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccc(Cl)cc2C)cc1 22277470 KVTUTSUSLXGODR-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608551 QJYDXGQLZSALHX-UHFFFAOYSA-N 469.006 5.188 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1nc2ccc(N3CCOCC3)cc2s1 32126663 OMTQTVVTCFNGDK-UHFFFAOYSA-N 451.592 5.198 0 40 JKAB CCc1ccc(-c2nc(CS[C@H](C)C(=O)NCc3ccc(OC)c(OC)c3)cs2)cc1 32779096 JFXAUAGEDKCXFG-MRXNPFEDSA-N 456.633 5.328 0 40 JKAB O=C(Cn1c(COc2ccc(Cl)cc2Cl)nc2ccccc21)Nc1c(F)cccc1F 32957691 WOVZWRIMDMTHCT-UHFFFAOYSA-N 462.283 5.839 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccccc4F)cc3s2)cc1 33018492 JBCZVIKBCNSESN-UHFFFAOYSA-N 482.562 5.819 0 40 JKAB CCCNC(=O)c1ccc(Cn2c(SCc3cccc(Cl)c3)nc3ccccc3c2=O)cc1 33058547 AJSOJMXCTOORGN-UHFFFAOYSA-N 478.017 5.530 0 40 JKAB Cc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc2c1N(C)S(=O)(=O)c1ccccc1-2 33271992 RWRAAKMBMGWIKM-UHFFFAOYSA-N 470.550 5.845 0 40 JKAB O=C1/C(=C/c2cn(Cc3ccccc3)c3ccc(Br)cc23)N=C(S)N1c1ccccc1 34107449 WKPWWFWZHNJFOL-XKZIYDEJSA-N 488.410 6.126 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)COc1c(C)cc(Br)cc1Br 34956078 HSWMNRLBQHICRL-LBPRGKRZSA-N 455.190 6.051 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(Cl)cccc3Cl)cc2)c1 35394625 IODPPIJANFRRLS-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)Nc1ccc(F)c(Cl)c1 35399957 YMDJSUGLPBFAGJ-UHFFFAOYSA-N 474.923 5.139 0 40 JKAB Cc1cc2nc(CSc3ccc(NC(=O)Nc4cccc(Cl)c4C)cc3)cc(=O)n2o1 41089720 KYPOPTWFLFNOOT-UHFFFAOYSA-N 454.939 5.494 0 40 JKAB CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]12C 43772513 KQJSQWZMSAGSHN-KYWGTOOWSA-N 450.619 6.698 0 40 JKAB biogenic Cc1cc2nc(-c3cc(Br)c(C)c(Br)c3)oc2c(Br)c1C 57331913 XMDXLQBDNBZHFL-UHFFFAOYSA-N 473.990 6.708 0 40 JKAB Cc1cccc(N(C)C(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)c1 57487987 BVNBUZFONFJHDX-UHFFFAOYSA-N 455.992 5.164 0 40 JKAB O=C(c1csc(-c2ccccn2)n1)N(CCc1ccccc1)c1nc(-c2ccccc2)cs1 58032684 UKMXBPXNOFCRPU-UHFFFAOYSA-N 468.607 6.218 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccccc2)C[C@@H]1c1ccc2nccnc2c1 58324564 BRFDZDWSQCYDOY-HHHXNRCGSA-N 457.537 5.851 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1Br 59418736 FODVPOQWJNVUQD-ZRDDSIGQSA-N 464.746 5.196 0 40 JKAB Cc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)cc1 59678061 DMTYCVSRZNAGEL-OCEWKHMESA-N 469.009 5.281 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)NCCc3ccc(F)c(Br)c3)c2Cl)cc1 59802137 YSKSKIFTMWEZLM-UHFFFAOYSA-N 464.766 5.076 0 40 JKAB FC(F)(F)c1ccccc1CNc1nc2c(-c3cccc(Cl)c3)nnn2c2ccccc12 67261492 JTVAEHJCGWBMDM-UHFFFAOYSA-N 453.855 6.229 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1Cl 67689529 WJUWFAIESXRFHH-UHFFFAOYSA-N 486.018 5.094 0 40 JKAB Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)NCCCc4ccccc4)CC3)n2)cc1 71326335 XUEAYODIHVBDKG-UHFFFAOYSA-N 481.600 5.072 0 40 JKAB COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(C)=O)cc(OC)c1OC 100631801 LFTQEFMQONMBLE-XMMPIXPASA-N 450.535 5.525 0 40 JKAB Cc1coc2cc3oc(=O)c(CC(=O)N4CCCC5=C[C@H]6C[C@@H](CN7CCCC[C@H]67)[C@@H]54)c(C)c3cc12 100789105 JRHBIKSORIXVFK-IGBNWMJKSA-N 486.612 5.120 0 40 JKAB biogenic COc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccc(F)cc4)nn32)cc1 101012443 KONMSABIZCQVPU-JOCHJYFZSA-N 475.911 5.388 0 40 JKAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 101132387 PCHRNFDRVIKOHO-FSSWDIPSSA-N 453.325 5.353 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@H]1c1ccncc1 102646224 CTHGSJFTACRCNV-PZGXJGMVSA-N 465.597 6.949 0 40 JKAB Cc1ccc([C@@H]2Nc3ccccc3N=C3C[C@H](c4cccc(Br)c4)CC(O)=C32)cc1 102861744 MOZIQKIAOURKJM-SIBVEZHUSA-N 459.387 7.387 0 40 JKAB CCOc1ccc(-c2noc(/C(=C\Nc3ccc(CC)cc3)S(=O)(=O)c3ccccc3F)n2)cc1 102921732 KNNOSLABDWIXHJ-JJIBRWJFSA-N 493.560 5.721 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1OC 106700521 YTLNZFOQDYUNOO-JAIQZWGSSA-N 466.386 6.417 0 40 JKAB COc1cc(CN2CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)CC2)cc(OC)c1 108874179 OWHYVSHGUSEMFQ-UHFFFAOYSA-N 472.629 5.187 0 40 JKAB O=c1/c(=C\c2ccc(Cl)cc2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 139631639 MOMKEUNRRXGNDU-XXMKCSCWSA-N 472.972 5.111 0 40 JKAB Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 144211056 UTIJJQMEQZRXIF-JAIQZWGSSA-N 452.919 5.687 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc(Br)c1OC 214076910 DQNVLOFTWYUBLK-LICLKQGHSA-N 482.783 5.746 0 40 JKAB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)o2)ccc1Cl 214236338 GGSYXKQTLHLADT-RGVLZGJSSA-N 471.893 5.762 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 222542056 MWMJOUXUUYHNKM-GBXCKJPGSA-N 456.652 5.041 0 40 JKAB Cc1ccc(CN(C(=O)CCSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222553146 AFVIEZWUIMBBAP-NDEPHWFRSA-N 488.697 5.890 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c2cc(C)ccc2C)cc1 222914605 ALQWXJDUASTFOS-QHCPKHFHSA-N 490.669 5.563 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc2Cl)c1 222934873 VJJPDOMOUITSAO-LJQANCHMSA-N 497.060 6.127 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc2c(c1)CCCC2 223010140 KTBAOQJSRFYMBG-SFHVURJKSA-N 478.639 5.030 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc2ccccc12 223182996 LTLHRHFVPMXPPS-RTBURBONSA-N 497.433 5.313 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 223225574 OVGFVSGHLYABOA-DEOSSOPVSA-N 499.438 5.457 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2cc(Cl)ccc2C)cc1 223411256 ISOASGCBZSQGAF-QFIPXVFZSA-N 499.076 5.955 0 40 JKAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 223421642 OTJSNQBBXVCNRY-LJAQVGFWSA-N 479.605 5.699 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccncc1 223489485 ZKXVTNMFSJGXQT-DHIUTWEWSA-N 480.424 5.747 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCc1ccc(OCC)c(OCC)c1 223599307 KFDIHDVNHFPEDO-DEOSSOPVSA-N 468.638 5.140 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc2C)c(C)c1 223602838 WRRAXPUYYORYAB-UHFFFAOYSA-N 488.609 5.375 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(C)c1 223684559 CGECCJNEMFNPTJ-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1 223704253 JDKKVQHRXQDEHM-AMGIVPHBSA-N 476.592 5.068 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc2c3c(cccc13)CC2)c1cc(Cl)c(Cl)cc1Cl 223872074 HVTZPJWZVPVJDD-UHFFFAOYSA-N 483.804 5.303 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 223969716 AASPGQPLNHTGGH-LJQANCHMSA-N 473.455 5.449 0 40 JKAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 224030593 WKVRFIBOBFQKBR-FQEVSTJZSA-N 470.613 6.521 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1cc(C)cc(C)c1 224294054 LZNVHSSMSUYJIM-IZZNHLLZSA-N 454.599 5.675 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccc(OC)cc1 224599732 JLHXIINCKULOIW-UHFFFAOYSA-N 479.882 6.597 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 224617967 CLCKAWRLZPBGCU-DHIUTWEWSA-N 482.392 6.531 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)Nc1ccc(Br)cc1 224876551 RZUMMFGFTXBXPS-UHFFFAOYSA-N 450.130 5.438 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccc(F)cc2)o1)N(Cc1ccccc1)Cc1ccccc1 224927333 SOJCRDVNZHLNAJ-UHFFFAOYSA-N 462.524 6.990 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 224939222 LJOXVNCAAMGDGY-HHHXNRCGSA-N 493.022 5.721 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 224946404 AOCCQZNMHFOBAY-RUZDIDTESA-N 466.984 5.186 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1Cl 224964888 DZMUNRJKHHUHDX-BJKOFHAPSA-N 460.990 5.711 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)ccc1NC(=O)C(C)(C)C 225093376 DPVATTHMHOCGEO-DHIUTWEWSA-N 477.634 5.197 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 225210732 HTPZSBNCGHUVJK-DEOSSOPVSA-N 454.586 5.078 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 225240653 GESPVNZPOXOLBD-SSEXGKCCSA-N 498.667 5.935 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 225249044 XSQBFZMUXSQVSE-DLBZAZTESA-N 467.462 5.559 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCSCc3ccccc3Cl)c2)cc1 225297039 PPEZYPVOAKZRKX-UHFFFAOYSA-N 497.129 7.088 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 225301352 OCDABSWPRRERBJ-MSOLQXFVSA-N 495.447 5.493 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)N[C@H](C)CC)cc1OCC 225579537 NVYYRPSVJIJOQW-RCZVLFRGSA-N 482.665 5.447 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 225604643 HRKFTCGYMQVMRC-UZLBHIALSA-N 451.394 5.094 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)c1 225627626 UMDSHSQGMQWLJR-JWQCQUIFSA-N 475.662 5.256 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)s1 225698349 WALANRTXQFPLFY-DQEYMECFSA-N 472.639 5.606 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@H]3C)cc2c1 229899106 NOQGPPWRGYTFHK-NIYFSFCBSA-N 468.605 5.177 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12 248246776 HJEHXQVXTICLLY-IQCCBIBNSA-N 482.605 5.462 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3ccc4cnccc4c3)CC2)cc1NCc1ccncc1 257250642 JNKBYXWCVSMUET-QHCPKHFHSA-N 464.613 6.035 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2ccc(-c3scnc3C)nc2)o1 257287719 PRFZCVIJAALAGR-JOCHJYFZSA-N 474.586 5.468 0 40 JKAB CCc1s/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(CC)c1-c1ccc(C)c(C)c1 408564468 YNZXWCAODJWEBE-QPLCGJKRSA-N 454.592 5.183 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)c1 408571470 CBHSZUCMWXPFIH-BMRADRMJSA-N 481.577 6.034 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 408594028 DJQXVGSQBRTKJO-UHFFFAOYSA-N 472.492 5.297 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C1=O)Nc1cccc2ccccc12 408604496 UWIFPAJLHZAWPV-YDZHTSKRSA-N 490.487 6.053 0 40 JKAB O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)Nc1ccc(Oc2ccccc2)cc1 408628271 VSZJGNUAZXFNQW-UHFFFAOYSA-N 456.523 5.293 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 408665274 DJHMMOPSFXACDA-UHFFFAOYSA-N 470.875 5.266 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2cccc(Br)c2)nc1-c1ccc(F)cc1 408699711 VWMKDCRDJKXIDB-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(OCc2ccccc2)cc1 408700614 IYWZUOVTHNNDRE-UHFFFAOYSA-N 494.613 5.091 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c(C)c1 408705108 YEIFPFDVAFZXRW-SANMLTNESA-N 465.018 6.292 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cc(C)cc3C)cc2-c2ccc(-c3ccccc3)cc2)cc1 408724252 IZNAWAOOALFYOF-UHFFFAOYSA-N 471.604 7.692 0 40 JKAB Cc1ccc(C)c(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@H](c4ccccc4)[C@H]3C2=O)c1 408731317 JRQRVOWGGSFFEH-XDOPXQJJSA-N 499.566 5.978 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=S)Oc1ccc(C(=O)Nc2ccc3nc4c(nc3c2)CCCC4)cc1 408975867 ONUZVDPJOARGPP-SFHVURJKSA-N 494.620 5.876 0 40 JKAB O=C(CNC(=O)C(c1ccccc1)c1ccccc1)OCC(=O)c1ccc(C2CCCCC2)cc1 409001091 GRGJLRRBLORSKK-UHFFFAOYSA-N 469.581 5.409 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(C)cc2)cc1 409003617 IMNXJRTZQSUYHW-UHFFFAOYSA-N 476.520 5.152 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1F 409014305 XANVDXDKCURQDP-FYJGNVAPSA-N 466.896 5.554 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409022359 LJQAJAAOMLZQOH-YBFXNURJSA-N 466.386 6.416 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4)c(OCC)c3)N(C)C2=S)cc1 409049677 ZOGUWZZRUXKLGK-ULJHMMPZSA-N 488.609 5.667 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N1CCOc1ccccc1 409055017 XGPNHDVQLRPTKA-HAHDFKILSA-N 483.948 6.173 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2cn(Cc3cccc(F)c3)c3ccccc23)C1=O 409056076 GDBMNLOINVBJNA-OYKKKHCWSA-N 458.514 6.078 0 40 JKAB COc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)ccc1OCc1ccc(Cl)cc1Cl 409120992 VBGTYIRPTNNRRD-UUYOSTAYSA-N 482.407 7.124 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)C1=O 409142399 KGJSQAPOTFRVKP-JMIUGGIZSA-N 489.822 6.552 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1OCC 409156992 PNWTWDXSZNTJIR-JCMHNJIXSA-N 482.602 5.556 0 40 JKAB COc1ccc(C(=O)[C@H](OC(=O)c2cccc(I)c2)c2ccccc2)cc1 409174707 UGFKOFIVUAFQHV-OAQYLSRUSA-N 472.278 5.081 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(COc4ccc(Br)cc4)cc3)n2)cc1 409176953 CDVDDPJZZPUKCA-UHFFFAOYSA-N 479.399 6.712 0 40 JKAB CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)N2NC=NC2=N1 409177064 BZZHGMXRODAWPS-JOCHJYFZSA-N 487.387 5.449 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O 409182239 JVHGYPNLEPQRGA-GIJQJNRQSA-N 465.358 5.376 0 40 JKAB COc1ccc(-c2s/c(=N\C(=O)c3ccc(C)c(Cl)c3)n(C)c2-c2ccc(OC)cc2)cc1 409197627 KRYIXTACDPHWFE-SGEDCAFJSA-N 479.001 6.141 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)c1 409348741 SMRGUVZIRVRXRJ-MFKUBSTISA-N 486.593 5.866 0 40 JKAB COc1ccc(OC)c(-c2oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3c2CC(=O)O)c1 524729341 PECJAFUOWWFBTJ-UHFFFAOYSA-N 472.449 5.223 0 40 JKAB biogenic Cc1ccc(OCc2ccccc2)c(-c2ccc(C(=O)O)c(COc3ccc(C)c(C)c3)n2)c1 585265258 KQOCWPCYNLTZMQ-UHFFFAOYSA-N 453.538 6.530 0 40 JKAB Cc1ccc(OCc2ccccc2)c(-c2ccc(C(=O)O)c(COc3ccccc3C(C)C)n2)c1 585265531 SARJJDFDMDFVJE-UHFFFAOYSA-N 467.565 7.037 0 40 JKAB O=C(Nc1nc([C@H]2CCCN2Cc2ccc(Cl)nc2)cs1)c1ccc(Br)cc1 585295429 ZBNGAIOSTAVEGL-QGZVFWFLSA-N 477.815 5.543 0 40 JKAB COCCOc1ccc(NC(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2C)cc1Cl 643551859 LQDJZKDBJLPPLK-UHFFFAOYSA-N 479.882 6.492 0 40 JKAB CC[C@@H](C(=O)N1CCCCCN(C)C(=O)c2ccccc2OC[C@H]1Cc1ccccc1)c1ccccc1 643561052 LJPNHLFFSUENSV-VSGBNLITSA-N 498.667 5.955 0 40 JKAB O=C(O)CCCCCOC(=O)CCCCCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1O 725442731 LLXOBVVNEFSFDY-UHFFFAOYSA-N 478.488 5.243 0 40 JKAB Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1C(=O)Nc1ccc2c(c1)OCO2 720970 FNSZZSRZOWXFJY-UHFFFAOYSA-N 474.826 5.358 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)[nH]2)sc2c1CCCC2 855253 QZDYPNYWWUCDRC-UHFFFAOYSA-N 476.023 5.578 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C[C@H]2CCCO2)c(C)c1 890210 SLLJZUDKSCKJHO-HXUWFJFHSA-N 486.041 5.070 0 40 JKAB O=C(c1ccc(Br)cc1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2)cs1 932791 LDODYWGQUODGRS-SFHVURJKSA-N 477.811 6.052 0 40 JKAB Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OCc3ccc(Cl)cc3Cl)cc1)C2=O 986237 GXUORUNTTIHTQO-UHFFFAOYSA-N 491.330 6.008 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21)c1ccc(Br)cc1 1320605 WWXQDAHTODKEAL-QHCPKHFHSA-N 488.740 5.249 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2SC[C@@H]2CSc3nc4ccccc4c(=O)n32)cc1 1406117 XFTXNXNDSSZOSJ-GOSISDBHSA-N 459.596 5.396 0 40 JKAB CCCC[C@]1(O)c2ccc3ccccc3c2[C@](O)(CCCC)c2cccc(-c3ccccc3)c21 1593424 CVQRSCZMVLPWRW-ACHIHNKUSA-N 450.622 7.672 0 40 JKAB CCSc1nnc2n(-c3cccc(OC)c3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 1828583 GNZXWLUERFZICJ-UHFFFAOYSA-N 472.614 5.426 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccc(Cl)c(Cl)c2)n1C1CCCCC1)CCCC3 2266387 DRSRVZSGQRDSJI-UHFFFAOYSA-N 479.498 7.441 0 40 JKAB CCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc(Br)cc2)c2ccccc2)C[C@H]1C 2300408 RKAWSHFVZHMTCG-HOYKHHGWSA-N 477.402 6.372 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CC(C)(C)OC2 2361915 HSAWXBAHAODQDO-UHFFFAOYSA-N 458.363 5.100 0 40 JKAB O=C(COc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccccc1)C[C@@H](c1ccc(Cl)cc1)N2 2427058 MDPFEIKSRYWGNJ-FCHUYYIVSA-N 459.937 5.095 0 40 JKAB COc1ccc([C@H]2[C@@H](C(=O)NCCC(C)C)c3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1 2512901 ZXWOANOGUOUISC-SVBPBHIXSA-N 486.568 5.072 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)NCCC3=CCCCC3)n2CCc2ccccc2)cc1 2627481 XAXGHPZFFCBWPW-NRFANRHFSA-N 490.673 5.684 0 40 JKAB CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(Cl)s2)c2c[nH]c3ccccc23)cc1 2637620 OSDIYHGBHNRTES-SFHVURJKSA-N 460.024 5.059 0 40 JKAB COc1cc(C(=O)Oc2ccc3oc(=O)sc3c2-c2ccc(Cl)cc2)cc(OC)c1OC 2688838 JRVQOVUMQHFIGH-UHFFFAOYSA-N 472.902 5.420 0 40 JKAB Cc1sc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)c(C(N)=O)c1C 2741930 OPJADRUASRQZOO-UHFFFAOYSA-N 499.927 5.160 0 40 JKAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Cl)c1OCc1cccc2ccccc12 2985145 RQEDYZOWTRHTBN-BUVRLJJBSA-N 469.924 6.425 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C)c4C)cc3N2)cc1OC 3012164 FNNKYUUQJCJFFJ-UTKZUKDTSA-N 474.483 5.430 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)cc(Cl)c4)c3N2)cc1 3012635 XAPVBTDQQOLFOO-QZTJIDSGSA-N 469.294 6.411 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2cccc(Cl)c2)cc1 3227379 MBOWMRGMCUNXRN-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2cccs2)c2ccccc2)sc2c1CC[C@H](C)C2 3258789 JESZMGVRAXLMDM-YCRPNKLZSA-N 483.611 5.648 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)cc1 3259719 OVYQEFIDLBJOPJ-UHFFFAOYSA-N 471.630 6.307 0 40 JKAB O=C(OCCNC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(Oc2ccccc2)cc1 3275022 LGGKAMNHRWCJHM-UHFFFAOYSA-N 469.921 6.073 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)c3ccccc3Br)cc12 3297262 KOAAHWFNGBOOOQ-UHFFFAOYSA-N 489.778 5.851 0 40 JKAB COc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccccc2)cc1OC 3302213 URSHEAOKAXQNTP-UHFFFAOYSA-N 472.397 6.551 0 40 JKAB C[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)C(=O)N1CCCc2ccccc21 3349850 YZPRQRIDDGIHSZ-CLOONOSVSA-N 498.608 5.240 0 40 JKAB C[C@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)Nc1ccccc1-c1ccccc1 3373651 DMFOUPFNZQSCOO-VJWQYWRGSA-N 459.592 6.588 0 40 JKAB CSc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)cc1 3770329 FCORIEPANHRESN-CMISJSSVSA-N 480.658 5.349 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=S)N[C@H](C)c2ccccc2)cc1 6409679 MVCVHDYDTUEVCN-HXUWFJFHSA-N 471.626 5.483 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 8686690 KFOGOWMSTWACPL-FMIVXFBMSA-N 464.440 5.297 0 40 JKAB aggregator COc1ccc2c(c1)nc(-c1c[nH]c3ccccc13)n2-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 8691862 IONDKDWFJRTEIQ-UHFFFAOYSA-N 467.613 7.483 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 8835699 XFPXQCLFTOZPMD-UHFFFAOYSA-N 487.625 6.105 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3cc4cc(OC)ccc4nc3Cl)C2)cc1 8836711 DFMFYJVDSQFADL-VWLOTQADSA-N 471.944 5.897 0 40 JKAB COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccccc3Cl)C[C@H]21 9019524 MIKCMBMIWAOGSY-RUZDIDTESA-N 474.004 5.884 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(C(C)C)cc1 9215641 LLNISTNLQOYIAY-QHCPKHFHSA-N 453.966 5.930 0 40 JKAB CSCC[C@H](NC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1nc2ccccc2[nH]1 9219985 DYJOJTFFAGJYSF-DEOSSOPVSA-N 496.636 6.428 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cc(C)ccc2C)cc1 9238178 GSROJXDNBSOYAM-XZOQPEGZSA-N 455.587 5.268 0 40 JKAB CCc1cc([C@H](c2ccc(OC)c(OC)c2)N2CCCCC2)c(NC(=O)c2ccccc2)s1 9253708 GYIQKYYJNQQOIJ-VWLOTQADSA-N 464.631 6.155 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1-c1ccc(Cl)cc1 9309329 LLZOBSQSNLYRJH-UHFFFAOYSA-N 493.032 6.451 0 40 JKAB Cc1ccccc1N1CCN(c2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)CC1 9309749 YQXQBXMSHCJURN-UHFFFAOYSA-N 487.651 6.239 0 40 JKAB C[C@@H](CNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)c1nc2ccccc2n1C(F)F 9319241 HIPODSFOQHJIHK-JTQLQIEISA-N 467.847 5.186 0 40 JKAB O=C(Nc1ccc(-n2cccc2)c(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 9340965 SBXWANCAACGKIE-HNAYVOBHSA-N 475.858 5.833 0 40 JKAB O=C(Cc1cccs1)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 9391080 GBBMYAZPGCGIIN-UHFFFAOYSA-N 492.957 5.184 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1ccc2c(c1)OC1(CCCC1)O2 9498227 VZNUMDVUPFSBAY-UHFFFAOYSA-N 488.569 5.359 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9632768 VLBDAXIRGPNKAI-UHFFFAOYSA-N 472.570 5.517 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccc(F)cc3)nc1SCC(=O)N1CCCc3ccccc31)O2 9971093 XXZDZMGDXYMBFP-UHFFFAOYSA-N 497.595 6.359 0 40 JKAB COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3cc(Br)ccc3OC(F)F)CC2)cc1 9983859 WXMFJEXNUWJIME-RUDMXATFSA-N 494.332 5.194 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1cccc(C)c1 10301007 XSTXUQJOLFUVQJ-UHFFFAOYSA-N 492.519 5.165 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 10338344 GFMFHCMBFSWOJX-UHFFFAOYSA-N 466.456 5.063 0 40 JKAB C[C@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1C)C(=O)N[C@H](C)CCc1ccccc1 10867327 QYHCZBFORUUPAR-CVEARBPZSA-N 483.684 5.342 0 40 JKAB COc1ccc(-c2nc(COC(=O)CCc3ncc(-c4ccc(C)cc4)o3)cs2)cc1OC 11645708 HLHHLQIFTAZVFH-UHFFFAOYSA-N 464.543 5.467 0 40 JKAB CCc1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)cc1 12273984 HABLRLMVWWLLMJ-UHFFFAOYSA-N 457.921 5.852 0 40 JKAB CCc1ccc(N2C(=O)[C@H](C)S[C@@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1 12413301 WMTOOOOFHDTUAP-QLXKLKPCSA-N 463.002 5.771 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(C[C@@H]1CCCO1)C(=O)Cc1cccs1 12477521 VKHSOBLWUZWYGX-XUZZJYLKSA-N 475.054 5.142 0 40 JKAB Cc1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(Cl)c3)n2Cc2ccccc2)c1 12496367 IHELFFUOALADCW-SFHVURJKSA-N 463.006 6.075 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c3ccccc3n2)cc1OC 12526808 RCXHIYCQIWEPAE-UHFFFAOYSA-N 481.596 5.498 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2N2CCCCCC2)ccc1OC 12546806 QTZQBGXSPZXYNU-UHFFFAOYSA-N 494.057 5.012 0 40 JKAB CCOc1ccc(-c2nc(CSc3nnc(-c4ccncc4)n3-c3ccc(F)cc3)cs2)cc1 12557726 GBLXDDUCZZBYLV-UHFFFAOYSA-N 489.601 6.283 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1OCC 12596163 ZDCZEXJYULPLQI-UHFFFAOYSA-N 474.586 5.463 0 40 JKAB Fc1ccc(-c2nc(CSc3nnc(Cc4cccs4)n3CCc3ccccc3)co2)cc1 12732482 GLUHODGQSYXXPX-UHFFFAOYSA-N 476.602 6.260 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N[C@H]1CCCc2ccccc21 12785583 OHPMMJOHZIJVMS-UGSOOPFHSA-N 458.381 5.174 0 40 JKAB CCc1ccc(C(=O)CSc2nc3sc(CC)c(C)c3c(=O)n2-c2cccc(OC)c2)cc1 13148453 YKAMCRJQYVICLA-UHFFFAOYSA-N 478.639 5.864 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(F)cc1)CCC2)Nc1cccc(F)c1 13150524 AZNORAFQKWUWLT-XDJHFCHBSA-N 484.502 6.185 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c1 13498323 VHLBOSBAJGSFLC-AREMUKBSSA-N 462.615 5.441 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccco1)c1c(ncn3nc(-c4ccccc4O)nc13)O2 13555943 NPAKPRCQPPVMIQ-NRFANRHFSA-N 496.914 5.523 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@]2(c2ccccc2)C(=O)N1c1ccc(F)cc1 13646250 WYEYBWIORLZCAK-QXTIUPHPSA-N 464.496 5.199 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cccc(OCCC)c4)cc3n2)cc1 13842860 VVBOMUKJRCBFBQ-UHFFFAOYSA-N 462.981 6.458 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1Cl 13936108 SGNBTMSQTLTFGC-UHFFFAOYSA-N 466.415 5.912 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H](Sc1nnc(Cc2ccccc2)o1)c1ccccc1 14245119 ZOCRQERDFIDXTN-OAQYLSRUSA-N 469.488 6.151 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccccc3N3CCC(C)CC3)o2)cc1Cl 14271307 ZQSIGAKFBCLLIR-UHFFFAOYSA-N 468.022 6.272 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(COc4ccccc4)n3CCC(C)C)cs2)c1 14706600 PXBRHZQDRKKRHV-UHFFFAOYSA-N 480.659 6.328 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1 15088555 SDDKSPZAQFLGEO-QZTJIDSGSA-N 482.577 5.475 0 40 JKAB CCCn1nc2ccccc2c1[P@@](=Nc1ccc(C)c(C)c1)(Oc1ccc(F)cc1)C(C)(C)C 15906507 VXMSZHPFEDGFIR-UUWRZZSWSA-N 477.564 8.153 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OCc4ccccc4)cc2)N3)C1 15946172 WMGQGGDCZDXOGJ-NLFFAJNJSA-N 460.643 7.297 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2ccc(Cl)c(Cl)c2)ccc1Cl 15980458 DTXDVFXCYKVRJJ-UHFFFAOYSA-N 499.803 5.637 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4nc5cccnc5o4)cc3)o2)cc1Cl 16346671 PLSOQUNLRJYCKC-ACCUITESSA-N 455.901 6.764 0 40 JKAB c1ccc([C@@H](c2nnnn2-c2ccccc2)C2N(c3ccccc3)CCN2c2ccccc2)cc1 16477844 LOTLGQJQOZYINX-MHZLTWQESA-N 458.569 5.147 0 40 JKAB Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)C[C@H]2C)c1 16712750 PHSVFBPADRTADH-JOCHJYFZSA-N 477.587 6.250 0 40 JKAB O=c1/c(=C/c2cccc(Oc3ccccc3)c2)sc2nc(/C=C/c3ccc(Cl)cc3)nn12 16735165 XAVYYLNCMFZHOX-CEFCJMCMSA-N 457.942 5.315 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(SCc4ccccc4Cl)ncnc32)cc1Cl 16758024 MDTDYVMPEABTHI-UHFFFAOYSA-N 476.432 7.995 0 40 JKAB CCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)c2ccc(C)cc2)cc1 16789409 QSYBZMQBJIZYKT-UHFFFAOYSA-N 473.598 5.837 0 40 JKAB COc1cc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc(OC)c1OC 16837179 LVQXWCYRJJMGNA-UHFFFAOYSA-N 495.626 5.291 0 40 JKAB O=C(c1ccccc1)[C@H](c1ccccc1)C(c1ccccc1)[C@@H](C(=O)c1ccccc1)c1ccccc1 16952953 SCCYGMDHAOIIGV-DNLKRGSKSA-N 480.607 8.104 0 40 JKAB Cc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 18229967 LKFLYVRJKSBNPN-FZDFQQAASA-N 484.555 5.644 0 40 JKAB CCOC(=O)c1ccc(NC(=O)[C@H](Sc2nc3ccc(OCC)cc3s2)c2ccccc2)cc1 19926743 NPTPAXINMVPAQN-HSZRJFAPSA-N 492.622 6.344 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1 20411559 ODQLRRJTKHQOOD-UHFFFAOYSA-N 469.632 5.678 0 40 JKAB CCOc1cccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 20456818 YXWNMHSPDHUKEM-UHFFFAOYSA-N 480.630 5.029 0 40 JKAB Cc1ccc(NC(=O)N2CCC3(CC2)N=C(SCc2ccccc2)C(c2ccccc2)=N3)cc1 20578405 QUZDENHAHHISHJ-UHFFFAOYSA-N 468.626 6.154 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(CC(c2ccccc2)c2ccccc2)C4)cc1 20609907 YFYZJFZWAHHCRA-UHFFFAOYSA-N 489.571 6.453 0 40 JKAB biogenic Cc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCOCC4)c(Br)c3)o2)cc1Cl 20611614 LLBIOGJGLVKZRB-UHFFFAOYSA-N 475.770 5.760 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3)nc2c1 21595414 OTPCKQIAZUCYEO-DTQAZKPQSA-N 479.561 6.590 0 40 JKAB Cc1sc(NC(=O)c2cc3cc(Br)ccc3oc2=O)nc1-c1ccc(Cl)cc1 22002472 QJZBFFVAUGHFEU-UHFFFAOYSA-N 475.751 5.893 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21 22308141 BPVGCEKQAKERES-HSZRJFAPSA-N 489.424 5.383 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=S)NC(=O)c2ccc3ccccc3c2)cc1 22705650 UTASNTQJFQBIKY-UHFFFAOYSA-N 469.566 5.133 0 40 JKAB COc1cccc(-c2nnc(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)n2-c2ccccc2)c1 23635177 JAMUSNBINJZARD-INIZCTEOSA-N 455.543 5.033 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(C(C)C)no3)nnc2-c2cccc(Cl)c2)cc1 25450670 UJLJFNHXSQQMTL-UHFFFAOYSA-N 455.971 5.785 0 40 JKAB O=C(NC[C@H]1CCCO1)/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1 26687980 TWRBXEXHUZZBOO-VZMFNRANSA-N 485.367 5.320 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 27019537 ODJRPNVGKNPTHS-QHCPKHFHSA-N 459.521 5.120 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3o2)cc1Cl 32126353 BJBFKEPSFSPKNE-UHFFFAOYSA-N 465.918 5.312 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=N/[N+]2=C2/NC(=O)S/C2=C\c2ccc(O)c(OC)c2)cc1 32597607 RKQOGHTZOOSBBE-QFIPXVFZSA-O 486.573 5.167 0 40 JKAB CCOc1ccccc1[C@H]1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1C(C)=O 32616858 SPAYLQUYOAEWPX-XMMPIXPASA-N 485.971 5.945 0 40 JKAB C[C@H]1Cc2cc(Br)cc3c(=O)c(C(=O)Nc4cccc(C(F)(F)F)c4)cn1c23 33089209 XPVROWUIVHCZQQ-JTQLQIEISA-N 451.242 5.152 0 40 JKAB Cc1cccc(NC(=O)CCc2nc(CSc3nc(-c4ccccc4)cs3)no2)c1C 33270739 AWWZVUUOMJLRNV-UHFFFAOYSA-N 450.589 5.674 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1)c1ccccc1 38855984 SUAYVLNUIQOSDK-YADHBBJMSA-N 455.602 5.662 0 40 JKAB CCC(CC)C(=O)Nc1ccccc1SCc1cc(=O)n2nc(C3CCCCC3)sc2n1 41076607 SJEDLXNHXXIABF-UHFFFAOYSA-N 470.664 5.866 0 40 JKAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCCSc1ccccc1 41078061 MCPVECXSEGFGEV-JCMHNJIXSA-N 495.025 5.290 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cc(Cl)cc(Cl)c2)cc1 44802726 JLQOPWVBQALHEE-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)CSc1nccn2nc(-c3cccc4ccccc34)cc12 46005319 UKCMEPAQNYXAGV-UHFFFAOYSA-N 482.565 5.457 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 57312771 UXLQEBJGQBTCFQ-UHFFFAOYSA-N 455.297 6.659 0 40 JKAB COc1ccc(-c2nc3c(Br)c(N)c(Br)cc3o2)cc1Br 57326872 ANVJZXDQYPQQFW-UHFFFAOYSA-N 476.950 5.373 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)c(Cl)c1 57473449 KRUKQLPBSFOIJM-UHFFFAOYSA-N 470.019 5.393 0 40 JKAB CN(C(=O)CSc1nc2ccccc2c(=O)n1CCc1cccs1)c1cccc(Cl)c1 57473519 OJFIOBRFJYRGPE-UHFFFAOYSA-N 470.019 5.109 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)cc1 57487876 UJZVNOGCPTXHHB-UHFFFAOYSA-N 455.992 5.394 0 40 JKAB Cc1cc(NC(=O)c2n[nH]nc2Nc2ccc(OCc3ccccc3)cc2)ccc1Br 64871356 LKNQYLOUEXRHMH-UHFFFAOYSA-N 478.350 5.451 0 40 JKAB Cc1ccc(-n2nc(-c3nc(-c4ccc(Br)cc4)no3)c3ccccc3c2=O)cc1 64949603 JRFZAIKTWFVSIR-UHFFFAOYSA-N 459.303 5.174 0 40 JKAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccc(C)cn2)cc1 67294774 MAHIHSJAXXPQSU-RWEWTDSWSA-N 464.319 5.392 0 40 JKAB CCOc1ccc(Oc2cc(CNC(=O)c3c(-c4c(F)cccc4Cl)noc3C)ccn2)cc1 68734326 PRDHSQWTTZJEOE-UHFFFAOYSA-N 481.911 5.959 0 40 JKAB CCCCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 72215076 JQDXHMMNHXGDDW-QHCPKHFHSA-N 487.666 5.848 0 40 JKAB COc1ccc([C@H]2CCCN2C(=O)C[C@H](Cn2cnnn2)c2ccc(Cl)cc2)c2ccccc12 95474152 WDKCYTAPTNANOZ-NTKDMRAZSA-N 475.980 5.026 0 40 JKAB O=c1[nH]c2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)ccc2c(=O)n1Cc1ccc(Cl)cc1 95539197 CMZFNAUTUUJVFB-UHFFFAOYSA-N 498.848 5.127 0 40 JKAB COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3Cl)C2)c(OC)c1 95945152 MQYQINOBGTXICT-QHCPKHFHSA-N 470.978 5.206 0 40 JKAB O[C@@H](CN1CCN([C@H]2c3ccccc3CSc3ccccc32)CC1)c1ccc(Cl)cc1 96251411 OUUZYWUMQUOBSM-AHWVRZQESA-N 451.035 5.386 0 40 JKAB O=c1cc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)nc2[nH]c3ccccc3n12 102191142 RJWPLQAUUQXDCG-UHFFFAOYSA-N 484.972 5.369 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1Cl 102702898 ONSLCKWIYPZTSG-BHIFYINESA-N 453.325 5.353 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccc(OCc2ccccc2Cl)cc1 105093640 RBIWIVAXYGGKIT-HSZRJFAPSA-N 499.419 5.676 0 40 JKAB CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118931912 SNLRWRYYFMQYJK-FALFBYMVSA-N 456.755 8.452 0 40 JKAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 205328080 KUHMQADYZOAXEW-UHFFFAOYSA-N 456.530 5.260 0 40 JKAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc(Br)c1OC 222662329 RUVFSRKXUBWRSG-NIKGAXFTSA-N 462.413 5.231 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223047769 MGTWOARQZZTKCT-NDEPHWFRSA-N 490.669 5.721 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 223182182 RAOOXIUJEFHXFV-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223361442 BJWYARQDVQSEON-OAQYLSRUSA-N 451.394 5.049 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 223515609 RMOGSSVNPOEFLQ-FIPFOOKPSA-N 491.075 6.136 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 223806808 AFOLVNZMYVCRMC-OAQYLSRUSA-N 495.845 5.205 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 223912377 LABBBHQDOLEEMM-IBGZPJMESA-N 451.032 5.176 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 223938880 IQMGGTZUGYKFGO-QFIPXVFZSA-N 483.867 6.303 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224064202 BCMANZYPYZUMRF-RUZDIDTESA-N 452.639 5.129 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 224078550 WKKPFLBNUPDPKP-NRFANRHFSA-N 460.593 5.680 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1 224123834 OAAJCLSVLGSFSU-QGZVFWFLSA-N 477.468 5.014 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224147577 APKLLLIOENPSSP-SANMLTNESA-N 497.639 5.446 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1 224157392 XMOLLAHLBSRZCE-SANMLTNESA-N 495.088 5.989 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1CSc1ccc(C)cc1 224340907 VFLAOLFXAMDUHY-UHFFFAOYSA-N 450.579 5.397 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1 224362342 JZEDNOVCQYWNSZ-FTJBHMTQSA-N 453.615 5.627 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)c1 224477088 OEPNSFHLAPBHIF-DHIUTWEWSA-N 475.957 5.870 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1COc1ccc(C(C)(C)C)cc1 224521447 YLWRQSHHCKSIRW-UHFFFAOYSA-N 451.994 7.176 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1cc(C)cc(C)c1 224531996 XNHSUHQUYGCVIA-UHFFFAOYSA-N 454.364 6.296 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224674708 PWIPBYVSDOBEAE-GOSISDBHSA-N 493.500 6.093 0 40 JKAB CC(C)c1ccc(OCC(=O)NCc2cccc(CN3CCCCC3)c2)c(Br)c1 224675082 SMVTYWCEDWJSSH-UHFFFAOYSA-N 459.428 5.254 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224822226 APYNKXDISWKIGQ-UHFFFAOYSA-N 466.603 5.084 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 224870255 RAYJKENLYUJSFK-QHCPKHFHSA-N 495.516 6.196 0 40 JKAB CCCCc1ccc(N(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1 224884176 QOVBMJVCVFTWEJ-UHFFFAOYSA-N 499.076 5.621 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)cc1Cl 224925603 MASVAJIHILUEBP-UHFFFAOYSA-N 477.413 5.430 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 224953595 BPNKSEVFMSFLGJ-SANMLTNESA-N 481.011 5.576 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1Cl 224964807 DZMUNRJKHHUHDX-ZEQRLZLVSA-N 460.990 5.711 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1 225038455 LPBLCTWJMRNTPK-SXOMAYOGSA-N 483.641 5.356 0 40 JKAB COc1cccc(C(=O)Nc2nnc(SCc3ccc(Cl)c(Cl)c3)s2)c1OC 225050493 WRGFADDUWSYWKI-UHFFFAOYSA-N 456.376 5.407 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225052121 VQKISRBPJLTHPX-RRPNLBNLSA-N 483.641 5.356 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 225120241 SRXBBFIWYMRDPO-IRXDYDNUSA-N 495.845 5.122 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 225170090 FCOBXXDBZQIDAP-INIZCTEOSA-N 485.452 5.699 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)cc1OCC 225170770 CEKVFKDXKUIDGZ-OAQYLSRUSA-N 498.639 5.422 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 225304873 QNZQIMWUWAISDM-PKOBYXMFSA-N 479.448 5.629 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 225306007 AXMCQOUYNPIYAP-NRFANRHFSA-N 451.394 5.014 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 225320630 ZJBKLQFYTRLZOH-MUUNZHRXSA-N 478.677 6.008 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1C1CCCCC1 225342031 SWYKMBXWCPXZSC-WUFINQPMSA-N 488.701 6.969 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 225360378 XCLABLNZQXIABI-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225474674 LBHXHACOSKNKCE-INIZCTEOSA-N 453.435 5.169 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCC3)ccc2Cl)cc1C 225528963 GDINWUNLTUKWRZ-UHFFFAOYSA-N 467.056 5.163 0 40 JKAB CC1CCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCOCC3)cc2)CC1 225582128 DOQQJEVCXMRASJ-UHFFFAOYSA-N 491.459 5.791 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 225603269 XFAALBIYQGMPDE-YKSBVNFPSA-N 459.030 5.530 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)N[C@H](C)CC)cc1OCC 225661865 BECLYJACMLSGPT-YKSBVNFPSA-N 486.628 5.278 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 225721179 WOOJGLBQBOCOKO-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SC(C)C)s3)ccc2Cl)cc1C 225755419 AFRBMCZSILDVGE-UHFFFAOYSA-N 497.067 5.362 0 40 JKAB O=C(CCc1nc(-c2cccc3ccccc23)no1)Nc1ccc(I)cc1 225828217 LMQPHAMUKVEPGV-UHFFFAOYSA-N 469.282 5.066 0 40 JKAB CCN(c1ccc2sc(C(=O)N(C)c3ccc(F)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 225853377 SMQSGJPHGVBYSU-UHFFFAOYSA-N 482.602 5.841 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCCC4)cc(N4CCCCC4)n3)CCCC2)cc1 225976594 UHZVRCRUSCRAIW-UHFFFAOYSA-N 496.700 5.395 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3c(C)cc(Br)cc3C)CC2)c(C)c1 226047935 HZVLAOMYLRZIMT-UHFFFAOYSA-N 493.467 5.031 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@]2(OC(C)=O)[C@@H](C)OC(C)=O)C1 253614968 NNYJGPIGVZVGNC-WMPGDGBUSA-N 462.627 5.214 0 40 JKAB biogenic,in-vitro CC(C)(NC(=O)CCc1ccccc1)C(=O)N1[C@H]2CC[C@H]1CC(Cc1cccc3ccncc13)C2 257247959 JBJCVVHRGKRLJQ-UIOOFZCWSA-N 469.629 5.075 0 40 JKAB CCCOc1ccc(CCC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(-c2cccc(Cl)c2)n1 257299358 RPRZTQLPMXQLTO-UHFFFAOYSA-N 495.406 7.319 0 40 JKAB COc1cccc(C(=O)O)c1OCC(=O)N(Cc1ccccc1)Cc1ccc(C(C)(C)C)cc1 257300391 RUCKTCAZSAXFKE-UHFFFAOYSA-N 461.558 5.299 0 40 JKAB Cc1cccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3cccc(Nc4ncccn4)c3)C2)c1 257315761 VCQZKHZGEALONE-OAQYLSRUSA-N 466.545 5.131 0 40 JKAB Cc1ccc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCCCC3)C2)cc1F 257322363 WFRWVGLDAZHUOC-RDPSFJRHSA-N 472.988 5.100 0 40 JKAB Cc1cc(Nc2cc(CC3CCN(C(=O)[C@@H](C)c4ccccc4Cl)CC3)nc(C3CC3)n2)[nH]n1 257323224 WJGCSPULPCXDOR-KRWDZBQOSA-N 479.028 5.367 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1C 260941285 SHRLATROBFLGDN-OALUTQOASA-N 497.488 5.338 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1)N1CCCCCC1 408582622 DQBGYTBXLXUZRZ-UHFFFAOYSA-N 463.603 5.162 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(Cl)cc2CNc2ccc(Br)cc2C)c1 408614189 ZOKWEQDERHQXNP-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB Cc1cccc(C)c1N1C[C@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408643228 QOVNONXLBAXKRZ-HSZRJFAPSA-N 450.538 6.241 0 40 JKAB O=C(COC(=O)CCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccc(Cl)cc1Cl 408665064 SUXNLJHJPHLEMB-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 408695994 YFXCYEOSAVEBEB-QHCPKHFHSA-N 472.994 5.554 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2cccc(C)c2C)c1 408696497 AGPVWTWCKROBMS-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc4ccccc34)nn2-c2cc(Cl)ccc2C)cc1 408696943 CMJPAZMYDIFWLI-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB O=C(Nc1ccccc1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1 408696971 CWYRFZCFSHXRDV-UHFFFAOYSA-N 453.727 5.603 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccccc2C)n1 408697847 LUWJQGCWVQANCC-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(C)c3)n(-c3cc(Cl)ccc3C)n2)c1 408699416 WTBLIOXKNUIGRB-UHFFFAOYSA-N 462.937 5.474 0 40 JKAB C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 408719624 ZZHSKKJNVDXOTM-CGWFDZAZSA-N 467.952 5.666 0 40 JKAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1ccccc1OC(=O)c1ccccc1Br 408737378 NIDDYOICVVRAEP-UYRXBGFRSA-N 482.717 5.666 0 40 JKAB COc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1cccc(C)c1 408808355 FROGXTYFQSVUNH-UHFFFAOYSA-N 480.009 6.307 0 40 JKAB COc1cc(C)c(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1C(C)C 408874245 ZOFLNURAESKURV-JAIQZWGSSA-N 460.393 6.126 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3cccc(Cl)c3)cc2)c(C)c1 408920211 BIQNTOZHLJOAKM-UHFFFAOYSA-N 475.035 5.630 0 40 JKAB CCc1ccccc1N(CC(=O)NCCSCc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 408927579 XOISPJMLARZTLN-UHFFFAOYSA-N 496.698 5.111 0 40 JKAB CCOc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 409006073 LQNFSSXADZLHBL-UHFFFAOYSA-N 493.412 5.222 0 40 JKAB Cc1ccc(CN(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409063255 JLMZNYYGNJSOBO-UHFFFAOYSA-N 491.440 5.118 0 40 JKAB CCOC(=O)c1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)OCC)c1-c1ccccc1 409114253 GQEDXHVGQADHLQ-UHFFFAOYSA-N 481.614 5.923 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3)n(-c3cccc(C)c3)c(=O)c2c1C 409120017 SFPPPFNSAPGGHL-UHFFFAOYSA-N 463.628 5.747 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)cc1Cl 409177356 FEYOYGFQXGJVTE-UNOMPAQXSA-N 484.986 6.068 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)cc1 409182475 LNOLUJALMVPTFZ-IHIHHSMVSA-N 482.693 6.955 0 40 JKAB CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)c4ccccc4)C3=O)o2)ccc1Cl 409222146 AFZPSUPPYHTLMI-LPYMAVHISA-N 495.940 5.696 0 40 JKAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Sc2ccccc2)cc1 409225742 OLNQJDBFHURZKV-UHFFFAOYSA-N 468.644 5.343 0 40 JKAB CC1(C)CCC[C@@](C)([C@@H]2CC[C@@]3(C)[C@H]2[C@@H](O)C[C@H]2[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4[C@@H](O)C[C@@]23C)O1 669679228 QFJUYMMIBFBOJY-KJUXBKGPSA-N 476.742 5.712 0 40 JKAB CC(C(=O)N1CC[C@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2)(c1ccccc1)c1ccccc1 1848355872 OQFWSLOPWRFWAP-MHZLTWQESA-N 460.961 5.274 0 40 JKAB O=S(=O)(Oc1ccccc1)c1ccccc1C=Cc1ccccc1S(=O)(=O)Oc1ccccc1 2049238511 VNNFAWYABWZGLE-UHFFFAOYSA-N 492.574 5.392 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)cc1)Nc1c(Cl)cc(Cl)cc1Cl 857096 WOWCSVLDIOHRET-UHFFFAOYSA-N 472.155 6.174 0 40 JKAB O=C(NC[C@@H]1CCCO1)[C@@H](c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1 885881 JARWWLDFLXGFFO-WNCULLNHSA-N 499.636 5.422 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccco2)c(C)c1 923583 FKQOSXLCSBVASA-UHFFFAOYSA-N 465.554 5.018 0 40 JKAB COc1ccc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1 925546 MDROLYBCXOQOJT-UHFFFAOYSA-N 490.625 5.225 0 40 JKAB Cc1cc2cccc(C)c2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 932891 DPYBXKWNWGAEKC-LJQANCHMSA-N 483.659 5.146 0 40 JKAB O=C1N=C(O)/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N1c1ccc(O)cc1 1139728 SPVTZEVKYRWLRU-ZDLGFXPLSA-N 483.307 5.785 0 40 JKAB Cc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(Cc1cccs1)C(=O)c1cnccn1 1332090 LTYQAFACJJZGFG-HSZRJFAPSA-N 460.534 5.008 0 40 JKAB COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)NC(c1ccccc1)c1ccccc1 1353710 UBOSPCCUYAFHCL-UHFFFAOYSA-N 481.527 5.264 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3cc(-c4cccc(C(F)(F)F)c4)[nH]n3)CC2)cc1 1399718 LNPCJXLELHADEI-UHFFFAOYSA-N 491.579 5.961 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccc(Br)cc4)cc3NC(C)=O)n2)cc1 1405140 JYPCALGWVQTBTC-UHFFFAOYSA-N 469.364 5.392 0 40 JKAB CCCCCOC(=O)COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 1748246 IDZQVFQUOAMVEX-UHFFFAOYSA-N 494.462 5.608 0 40 JKAB Cc1cccc(-n2c(S[C@@H](C)C(=O)N3CCCCC3)nc3sc4c(c3c2=O)CCCC4)c1 1902003 OERDJYYGZIORGW-KRWDZBQOSA-N 467.660 5.128 0 40 JKAB CCCCCCOc1ccc(-c2ccc(-c3noc(-c4ccc(CCCC)cc4)n3)cc2)cc1 2054784 MPJIOTFBDFZDJK-UHFFFAOYSA-N 454.614 8.372 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@H](C)CCc3ccccc3)c3cc(Br)ccc3n2)cc1 2089025 YYDMLQCZRYFREX-LJQANCHMSA-N 473.414 6.724 0 40 JKAB CCCC[C@@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O 2100093 MJAALYDNOUBWAK-JOCHJYFZSA-N 461.514 5.207 0 40 JKAB biogenic Cc1c(CCC(=O)NCC2CCC(C(=O)O)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 2123357 NFIYTYXXELJWIG-UHFFFAOYSA-N 467.562 5.085 0 40 JKAB biogenic COc1cc([C@H]2Nc3ccc(C)cc3[C@@H](OC(C)=O)C2(C)C)ccc1OCc1ccc(F)cc1 2138576 NVUUNQDCWDDUTP-KAYWLYCHSA-N 463.549 6.519 0 40 JKAB CC(C)[C@@H]1Cc2c(sc3nc(SCc4ccc(Br)cc4)nc(N)c23)CO1 2236282 JUGVJYQCIMMQSY-AWEZNQCLSA-N 450.427 5.426 0 40 JKAB CC1(C)c2ccccc2N(CC(=O)NCc2ccccc2)[C@@]12C=Cc1c(ccc3ccccc13)O2 2250409 CVQCSBQNZISGBF-WJOKGBTCSA-N 460.577 6.056 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2OC)cc1Cl 2255020 VRJUXBVGDQMWOP-UHFFFAOYSA-N 465.889 5.352 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1cccc(Cl)c1 2347268 AQDOIHYWVYEMNZ-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB CCCSc1nc(SCC(=O)Nc2ccccc2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2384959 PSVGVPHOKJNBJS-QHCPKHFHSA-N 473.689 6.166 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(Br)c1)N(Cc1ccco1)C3=O 2392949 GXFIAKUGGLKVSC-OAQYLSRUSA-N 464.315 5.511 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@H](c1ccccc1)N2 2425310 KBTPYVWJFZDQGY-MEBAVKDDSA-N 469.520 5.224 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(Cl)c3)nnc2-c2ccccc2)cc1 2451838 BAYRZDJWDTVKSW-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CCC(C)(c1ccc(OC(=O)c2ccc(C)cc2)cc1)c1ccc(OC(=O)c2ccc(C)cc2)cc1 2784346 UWTUXTWZPDKASW-UHFFFAOYSA-N 478.588 7.458 0 40 JKAB Clc1cc(Br)ccc1OCc1ccc(-c2nc3c4ccccc4ncn3n2)o1 2806262 FNIQBTVFNPNVAT-UHFFFAOYSA-N 455.699 5.532 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 3200463 VMVYSWYMOJFLFS-HMAPJEAMSA-N 488.316 5.785 0 40 JKAB COc1cccc(NC(=O)[C@@H](OC(=O)CCC(=O)c2ccc(Cl)cc2)c2ccccc2)c1 3292146 SFVCKNKWISKCQL-DEOSSOPVSA-N 451.906 5.235 0 40 JKAB CCOc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccccc2Cl)cc1 3302361 DUVPKZGLCDJZDD-UHFFFAOYSA-N 490.843 7.586 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1 3309684 RINOGMKDZKSMNU-UHFFFAOYSA-N 451.573 5.072 0 40 JKAB CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@@H](c3ccc(C(C)(C)C)cc3)N2C1=O 3636807 UNPAANWLFZRRLG-FYYLOGMGSA-N 462.615 5.766 0 40 JKAB O=C(c1ccccc1Cl)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccc2cccnc12 3654169 RCFNEZATUAAVTL-UHFFFAOYSA-N 496.953 5.092 0 40 JKAB CCCCCN(CCCCC)CC(=O)OC[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC=C1C=C(C(C)C)CC[C@@H]12 4804094 WMBWPJZWAYTXBH-UYYVTMAQSA-N 485.797 8.347 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)c1ccc3ccccc3c1)n2CC 6152648 QFSTZAOBVOUKGH-UHFFFAOYSA-N 481.643 5.215 0 40 JKAB Cc1ccc(NCc2nnc(SCc3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)cc1 6245361 IEVDTOIRPKVSOS-UHFFFAOYSA-N 456.659 7.086 0 40 JKAB CC(=O)Oc1c([C@H]2c3ccccc3Oc3c2c(=O)oc2ccccc32)c(=O)oc2ccccc12 8448927 GCIZHQANAYCLAF-OAQYLSRUSA-N 452.418 5.111 0 40 JKAB COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1CSc1ccccn1 8691550 UTKZKGGRJXHSHT-AREMUKBSSA-N 471.557 6.293 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nccn2-c2ccc(Cl)cc2)cs1 8720016 UZIIMKAMIHJLIB-UHFFFAOYSA-N 455.008 6.268 0 40 JKAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4cc(Cl)ccc4C)C3)nc3ccccc32)cc1 8755187 BQAXFZCHJQOMHZ-IBGZPJMESA-N 475.976 5.606 0 40 JKAB CC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccc4ccccc4c3)cc12 8765702 JKAHIPITJZNCND-UHFFFAOYSA-N 458.333 5.660 0 40 JKAB C[C@@H]1CCN2c3ccccc3CC3(C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)[C@@H]2C1 8768138 ZGDHRHLMTISTMT-NLFFAJNJSA-N 465.553 5.034 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2cccc3ccc(N4CCN(c5ccccc5)CC4)nc23)c1 8769736 QUHUTDHZUNAWAM-UHFFFAOYSA-N 466.585 5.196 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](Sc1nnc(-c2ccccc2Cl)n1C)c1ccccc1 8824115 SBFCPGNVWNQJJF-QFIPXVFZSA-N 479.005 6.006 0 40 JKAB c1csc(-c2nc(Sc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)c3ccccc3n2)c1 8825846 MKCBCFZWULFNSR-HNNXBMFYSA-N 477.640 6.009 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccc(C)cc3)o2)cc1 8861091 WGOCYEZYKKIGGF-DEOSSOPVSA-N 484.581 5.524 0 40 JKAB CCCc1oc2cc(C)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1C(=O)OCC 8870340 DEOLTZBIBLTVJB-UHFFFAOYSA-N 457.592 5.969 0 40 JKAB Clc1ccc(-c2csc(N(CCOc3ccccc3)CCOc3ccccc3)n2)c(Cl)c1 8893598 SHLMHVFPQSUZKW-UHFFFAOYSA-N 485.436 7.081 0 40 JKAB O=C(Nc1ccc(I)cc1F)c1ccc(-c2ccc(Cl)cc2Cl)o1 8900606 SIWFSDSOGGNWOD-UHFFFAOYSA-N 476.072 6.249 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)CNCCc3ccccc3)c2C(=O)Nc2ccccc2F)C1 8919160 WRAFWWVLCNQHCZ-QGZVFWFLSA-N 465.594 5.035 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OCc4ccccc4)c2)N3)C1 8920323 HIRUOBUALFPGOE-NLFFAJNJSA-N 460.643 7.297 0 40 JKAB Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 9064759 HWRLWJZEDRYLIR-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB COCCn1c(S[C@@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)nc2ccccc21 9073837 ADAOUNUZJRIOEX-INIZCTEOSA-N 475.570 5.710 0 40 JKAB O=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9292289 XEOWDISCRSNHAC-AWEZNQCLSA-N 454.400 5.038 0 40 JKAB CCCc1nc2sc3c(SCC(=O)N(C)c4ccccc4)ncnc3c2c2c1COC(C)(C)C2 9301924 ONHKUAWBKCJILL-UHFFFAOYSA-N 492.670 5.798 0 40 JKAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3cccc(/C=C/c4ccccn4)c3)cc2)c1 9377076 NDICGSQPEZTFEM-SDNWHVSQSA-N 479.536 5.530 0 40 JKAB COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9409173 BTWWLAFUASHBMF-MUUNZHRXSA-N 481.596 5.876 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cs1 9442015 PCWTUZUTSBPYKL-UHFFFAOYSA-N 497.645 7.247 0 40 JKAB CC[C@H](c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C1CCCCC1)N(C)C 9491117 RQQLMIYHNDHXEI-GOSISDBHSA-N 498.466 5.428 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)C(=O)N1CCCC1 9498863 RZOKQURIPFJJCW-OAHLLOKOSA-N 463.445 5.316 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)N[C@@H](C)c4ccc(S(C)(=O)=O)cc4)c23)cc1 9666507 KTOVARHFWPTKFB-INIZCTEOSA-N 497.667 5.040 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1nnc(-c2cccc(Cl)c2)o1 9864399 GRHFKCIAHYBWNO-HNNXBMFYSA-N 486.066 6.992 0 40 JKAB Cc1ccc(N2CCN(c3c(C(=O)c4ccccc4)cnc4cc5c(cc34)OCCO5)CC2)c(C)c1 9969423 GIUNUEMQXODLQF-UHFFFAOYSA-N 479.580 5.180 0 40 JKAB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)Nc1ccc(C(C)(C)C)cc1 10619916 FKFOSKCJWQRANZ-OAHLLOKOSA-N 459.015 5.464 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc(Cc3csc(C)n3)o2)c2ccccc2)c1 11104016 QPQIZEJBFVSVGA-NRFANRHFSA-N 450.589 5.514 0 40 JKAB CCCOP(=O)(OCCC)[C@@H](NC(=O)Cc1cccc2ccccc12)C(Cl)(Cl)Cl 12062571 FIAFKYBCRZPEOO-LJQANCHMSA-N 480.756 6.241 0 40 JKAB Nc1c(C(=O)c2ccc(Cl)cc2)sc2nc(-c3ccc(Cl)cc3)cc(-c3ccco3)c12 12250443 OKQXQHVJLGBHKJ-UHFFFAOYSA-N 465.361 7.343 0 40 JKAB C[C@H](Oc1ccccc1)C(=O)Nc1ccccc1-c1nnc(-c2ccc(Cl)c(Cl)c2)o1 12364868 NXYUYMYIQIECNJ-AWEZNQCLSA-N 454.313 6.116 0 40 JKAB O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1cccc(S(=O)(=O)N2CCCC2)c1 12421521 AXLLRCBOEVJVGM-UHFFFAOYSA-N 489.622 5.514 0 40 JKAB Cn1c(SCc2ccccc2CSc2nnc(-c3ccccc3)n2C)nnc1-c1ccccc1 12427825 YYACKACEEJZJJS-UHFFFAOYSA-N 484.654 5.862 0 40 JKAB COc1ccccc1N(C(=O)C(F)(F)F)[C@H](C(=O)NC1CCCCC1)c1ccc(C)s1 12492132 MIZOTUZOUOFDJD-IBGZPJMESA-N 454.514 5.151 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(NC(=O)c3ccccc3)cc2)n1C 12496459 HPKKOJLLBDOAFK-UHFFFAOYSA-N 471.586 5.082 0 40 JKAB O=C(CCN1c2ccccc2Sc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12530906 KWSOUIPBXZHPHF-UHFFFAOYSA-N 493.654 5.493 0 40 JKAB CCSc1ccccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 12543336 XISQNYUKMWDYBS-UHFFFAOYSA-N 487.691 5.216 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@H](C)C2 12566331 JFEMLVUKXMCDEG-KEUMZAPGSA-N 472.695 5.571 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)NCc1ccccc1 12625192 BBLUYXODNKLGJI-UHFFFAOYSA-N 483.618 5.523 0 40 JKAB Cc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H]5[C@@]6(C)CCC[C@@](C)(C(=O)O)[C@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)c1 12661516 MRRXYEYSIFOGFP-WYBWAZTESA-N 489.656 6.010 0 40 JKAB biogenic Cc1occc1-c1nnc(S[C@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)n1C 12801547 SWRWWGCVOKLBTN-LLVKDONJSA-N 455.590 5.263 0 40 JKAB O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1Cc1nc(-c2ccccc2Cl)no1 12822356 VHGOLWMLAJILQB-UHFFFAOYSA-N 455.326 5.530 0 40 JKAB Cc1ccc(S(=O)(=O)NC[C@@H](OC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2)cc1 13015791 QPSQQWXXAMRZDH-OAQYLSRUSA-N 464.370 5.178 0 40 JKAB COC(=O)[C@@H](Sc1nnc(Cc2cccs2)n1CCc1ccccc1)c1ccc(F)cc1 13022266 OCXGIGAMVPFFOP-QFIPXVFZSA-N 467.591 5.319 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc2sccc2n1Cc1ccc(F)cc1 13083096 OXOZXVIFDMJFGT-UHFFFAOYSA-N 452.860 6.815 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N[C@@H]1CCSc2ccccc21 13108309 FSWWMEORMQYDKT-HSZRJFAPSA-N 455.583 5.574 0 40 JKAB CCc1c(C)sc2nc(SCc3ccc(C(=O)OC)o3)n(-c3cccc(C)c3)c(=O)c12 13116068 LXZKVLDGAKUVDJ-UHFFFAOYSA-N 454.573 5.298 0 40 JKAB COc1cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc(OC)c1OC 13301172 OZPFROWCAYYHBJ-UHFFFAOYSA-N 460.580 6.521 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)cc1 13498289 DSXWHNFUIGHFQZ-HHHXNRCGSA-N 476.642 5.437 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13501088 DCKNWMCSMIFRKK-AREMUKBSSA-N 484.648 5.466 0 40 JKAB Cc1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO 13583736 SRBUSIUQNKZTED-UHFFFAOYSA-N 497.020 5.051 0 40 JKAB Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc4c(c3)OCO4)C2)c(=O)o1 13739393 GXNNSDSMWWWUDF-FQEVSTJZSA-N 475.444 5.759 0 40 JKAB Cc1cc(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3c(C)cc(Br)cc3C)c2c1 13856638 ZJWIMMVMDFRTJP-UHFFFAOYSA-N 493.832 7.804 0 40 JKAB CC[C@@H](C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 13936091 BPRBWEUCLNSYNU-MRXNPFEDSA-N 474.051 6.463 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2F)ccc1Cl 14020994 IVVJIQHFPMAKLZ-UHFFFAOYSA-N 497.773 5.319 0 40 JKAB Cc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1S(=O)(=O)Nc1cccc(C)c1C 14154148 JEUNGLMSUAJRDG-UHFFFAOYSA-N 477.413 5.649 0 40 JKAB Cc1c(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)cccc1-c1nc2ncccc2o1 14270431 KTFBPFQYKRGKCR-SDNWHVSQSA-N 456.571 5.848 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1ccc2ccccc2c1 14272323 FLTYFFAYEVIDHY-UHFFFAOYSA-N 466.537 6.798 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(I)cc1F 14272894 NWQZOPJDMWMWTR-UHFFFAOYSA-N 453.295 5.496 0 40 JKAB C[C@H](C(=O)n1c2ccccc2c2ccccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1 14608361 NYUOUROUHJNQTQ-GOSISDBHSA-N 451.492 5.664 0 40 JKAB Cc1ccc(-n2nnnc2-c2cnc(-c3cc(Cl)cc(Cl)c3)nc2-c2cccs2)cc1 16311659 NCSZBCCOYGFBLB-UHFFFAOYSA-N 465.369 6.130 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 16431261 IBQACFAHVSVJJT-QHHAFSJGSA-N 499.222 7.149 0 40 JKAB O=C(Nc1ccc(N(C(=O)c2ccc(Cl)cc2)c2ccccc2)cc1)c1ccc(Cl)cc1 16487845 SVUQRJDBQMBGEO-UHFFFAOYSA-N 461.348 7.224 0 40 JKAB Cc1nnc(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)n1Cc1ccccc1 17664656 JMLXBJOOJSROTP-HSZRJFAPSA-N 472.639 5.607 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(COc3ccc(Cl)cc3)n2C)cc1 18781793 DQDNJHSPSSEWPS-HNNXBMFYSA-N 472.998 5.150 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 19856390 GMQZCDQNGKKOGK-UHFFFAOYSA-N 463.386 5.390 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 20105366 KJLUAOUGGOAASZ-JOCHJYFZSA-N 472.994 5.554 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2)cc1 20451062 FLXOWGKZCRLGBZ-MHZLTWQESA-N 476.642 5.388 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 20490832 ALQWDMBEPRYOOZ-UIOOFZCWSA-N 496.636 5.790 0 40 JKAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc21 20767204 PJZQOLFBZOQBPE-UHFFFAOYSA-N 495.815 6.041 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2s1 20894939 RSEFRNIUMKZKIS-UHFFFAOYSA-N 477.567 5.317 0 40 JKAB Cc1ccc(Sc2nc3cc(C)ccc3cc2/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1 21595149 NTNCOEDVGJOTRZ-BUVRLJJBSA-N 470.981 7.001 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=O)c3cc(I)ccc3Cl)cc2s1 21595636 RYEJMPBISSOZRE-UHFFFAOYSA-N 485.734 5.155 0 40 JKAB CCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1F 22073667 KMTJEMRSHROSMZ-DKODJIDWSA-N 472.044 7.151 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(C(C)C)n2Cc2ccco2)cs1)c1ccc(C)cc1C 22133421 QVBDWNSZUHSUDD-UHFFFAOYSA-N 481.647 6.093 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2cc(Cl)ccc2C)cc1 22277647 ANUIJIOQONUJRZ-UHFFFAOYSA-N 479.001 5.944 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 22278674 QDLGXSUEVQBPQD-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2cc(C)cc(C)c2)cc1 22430532 WDBBIOIMIFCVBV-MHZLTWQESA-N 478.658 5.711 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430804 JUXZCXBLIYQYKK-JOCHJYFZSA-N 456.995 5.111 0 40 JKAB COc1cc(NC(=S)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1 22740851 UKSILFQVGUAXCQ-UHFFFAOYSA-N 483.584 5.086 0 40 JKAB CCOP(=O)(OCC)[C@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1 25326702 ORXDDEKTJLJMOF-VWLOTQADSA-N 481.558 6.655 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](Nc2ccc(Br)cc2)c2ccccc2)c1C 26770757 OORIJVLJYDCFMO-DEOSSOPVSA-N 491.454 7.581 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(C(C)C)cc2)cc1OC 26786551 JMPRRAWSRFITND-WNCULLNHSA-N 497.422 7.376 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3n2)cc1 27531214 BGNXTEAMBOABDP-UHFFFAOYSA-N 450.926 5.025 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cc(Cl)ccc4OC)C3)nc3ccccc32)cc1 27789095 BAHNGDRBTLSSKW-GOSISDBHSA-N 491.975 5.306 0 40 JKAB O=C1CN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@H](c2ccc(F)cc2)c2ccc(Cl)cc2N1 28047890 QSXUPQOJDYNCTD-HHHXNRCGSA-N 498.941 5.894 0 40 JKAB CCC[C@H](C)NC(=O)c1cc2cc(N(CCC)S(=O)(=O)c3ccc(C)cc3)ccc2s1 28209358 XYEUBKKLOLMZFW-SFHVURJKSA-N 458.649 5.733 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1c(F)cccc1Cl 32616836 VBDCVVSOXKPMRY-QFIPXVFZSA-N 494.353 6.339 0 40 JKAB CCn1c(SCc2nc(-c3ccc(OC)cc3)no2)nc2cc(-c3ccccc3)sc2c1=O 33278208 SQIJWKNDAQBSFM-UHFFFAOYSA-N 476.583 5.496 0 40 JKAB Cc1cc(C)c(NC(=O)Cn2cc(-c3nc(-c4ccc(F)cc4)no3)c(=O)c3ccc(C)nc32)c(C)c1 33284171 VHAZNDIWQDCZPY-UHFFFAOYSA-N 497.530 5.125 0 40 JKAB FC(F)(F)c1ccc(Cl)c(NC(=S)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c1 33699475 XBGBXONEELVYPX-OBNJBMLMSA-N 470.004 5.951 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(Cl)cc2)cc1OCc1ccccc1 33736461 AVUGJWZEKHKBIJ-UHFFFAOYSA-N 460.755 6.333 0 40 JKAB COc1ccc(-c2csc(-c3cc(NC(=O)C45CC6CC(CC(C6)C4)C5)n(C)n3)n2)cc1OC 35683146 VRIIMQYNQGKUPD-UHFFFAOYSA-N 478.618 5.383 0 40 JKAB Cc1[nH]c2ccc(C(=O)NCc3ccccc3-c3ccc(CN4CCCC4=O)cc3)cc2c1C 40050335 KRXKYUDJOSRHRJ-UHFFFAOYSA-N 451.570 5.504 0 40 JKAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)CCCc2cccs2)CC1 40122787 DZZCURHLFJQULG-INIZCTEOSA-N 478.540 5.045 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 44840778 QLILZEPNOCUCOS-GOSISDBHSA-N 456.995 5.557 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(-c3noc(C(C)(C)C)n3)cc2)ccc1OCc1cccnc1 48290733 WFOFQFFICNSRQP-UHFFFAOYSA-N 472.545 5.659 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(Cc5ccccc5)CC4)ncnc32)cc1 54387952 PHOXNOFTSKQFKH-UHFFFAOYSA-N 459.597 5.718 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 57328115 IAZJOXFZVDCGFS-UHFFFAOYSA-N 488.956 5.608 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)cc1Cl 59109421 AVIDHUHXWDDMAA-UHFFFAOYSA-N 473.676 5.749 0 40 JKAB CCOc1cc(/C=C(\C#N)C(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl 59193993 KXZAZIOKVFINAH-LDADJPATSA-N 466.320 6.401 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2nc(-c3ccc([C@@H](C)NC(C)=O)cc3)cs2)cc1 59368020 JYRDJVRVAQUPDA-CABCVRRESA-N 455.605 5.135 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1 67217732 PYRIFJQIQGJWFZ-UHFFFAOYSA-N 493.944 5.118 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Cl)ccc2o/c1=N\c1ccccc1C(F)(F)F 67292988 KMTPXAHJIAFVHX-XCOBICIUSA-N 450.844 5.246 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3/C[C@H](C)Cc4c3nc3ccccc3c4C(=O)O)cc2[N+](=O)[O-])cc1 95950284 ILJNXFZPVIYGPE-BAOGPQIGSA-N 496.588 7.424 0 40 JKAB O=C(Cn1cnc2ccc(Cl)cc2c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 96812221 HKTWDSAKXFVENU-DWHHXGELSA-N 488.931 5.059 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1cc(=O)n(CCc2ccccc2)/c(=N\CCc2ccccc2)s1 100124860 ZBVHPFWQDYGVPI-ORIPQNMZSA-N 490.028 5.202 0 40 JKAB O=C(CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)N1CCN(c2ccccc2Cl)CC1 102978753 OMWALZQMTQAELV-UOBYYGQQSA-N 451.836 5.113 0 40 JKAB O=c1c2c(c3ccccc3n1-c1ccccc1)-c1c(ccc3ccccc13)N[C@H]2c1ccc2c(c1)OCO2 104494728 BEOCIOICJPKVMR-YTTGMZPUSA-N 494.550 7.055 0 40 JKAB O=C1S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1CCOc1ccccc1 106766267 FFTZMDFQTATCTR-UYRXBGFRSA-N 460.338 6.369 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3F)c2)cc1 108003213 GPUNNGYAEHUOFI-UHFFFAOYSA-N 456.539 5.230 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222558845 NJBSSFBYKWVSOL-OPAMFIHVSA-N 465.421 5.267 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1 222658820 QARBCWWUEUSHAJ-QFIPXVFZSA-N 497.488 5.567 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 222671297 XNTZRQUWIJTVJZ-INIZCTEOSA-N 467.462 5.559 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 222723812 LZPJOFHJBCGTTL-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 222783855 NKMPYQRMOUYHFR-QFIPXVFZSA-N 465.421 5.321 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223072042 IFRGJCGREJVVOW-NHCUHLMSSA-N 462.402 5.657 0 40 JKAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223208299 VCXCPQQKRIBINQ-MHZLTWQESA-N 460.593 5.315 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 223378110 KEGQCAMWEHTCKQ-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223407563 BCKAHTVTQSYGAS-DQEYMECFSA-N 469.566 5.301 0 40 JKAB CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223436341 GQQKOPHAZPVBNM-HHHXNRCGSA-N 495.019 5.032 0 40 JKAB C[C@H](CNC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 223535220 RUOSKFYUAVQOJI-QGZVFWFLSA-N 477.413 5.109 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223738062 AKICCWSDAYTTKM-VXKWHMMOSA-N 490.412 5.574 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(OC)c2)cc1 223828399 NKKVOCXWWRNGFR-FTJBHMTQSA-N 470.598 5.457 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 223871821 JOAIBLZSKGHDHS-GOTSBHOMSA-N 480.014 6.362 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 223942435 LSXJSPDNFPOWMO-NRFANRHFSA-N 485.839 5.749 0 40 JKAB COc1cccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 224016423 WNPGQMOKUFODKX-SFHVURJKSA-N 475.054 5.307 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)c1cccc(Cl)c1Cl 224070721 WVUQXMWEHMZVAT-UHFFFAOYSA-N 467.418 5.190 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 224201016 JKQGTZLYGUAWCG-SVBPBHIXSA-N 452.627 6.034 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224267904 NIVOWRFTMWXCCC-MHZLTWQESA-N 462.678 6.091 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 224314793 REHCSNXDVZAIHL-XMMPIXPASA-N 471.041 5.510 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1COc1ccccc1 224367993 AWHKEQHZZLIZOD-UHFFFAOYSA-N 485.967 6.801 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(C)cc2)o1 224562933 BEYFOYIFLFJHDV-LOSJGSFVSA-N 473.623 6.320 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccc(OC)cc1 224601587 CIVRPJFEVBZKKK-UHFFFAOYSA-N 481.592 6.516 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)c1 224705873 GPKPJUKMEZGDMN-QFIPXVFZSA-N 452.664 5.403 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224902141 DKTVGQROPWJUNU-GOSISDBHSA-N 477.432 5.547 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 224919914 MMMFZTXUJXBENN-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 224949284 JMVRSPICYXTTPV-UHFFFAOYSA-N 498.048 5.549 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 224967233 TZXZBJJOFJPIEY-QGZVFWFLSA-N 481.420 5.105 0 40 JKAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225052951 CPCYAIZHDDNTKH-FTJBHMTQSA-N 497.624 5.045 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1 225069116 BGCZEYWHNMYXQN-AREMUKBSSA-N 466.691 6.042 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 225081590 CNAOWQLHSUJRNG-BJKOFHAPSA-N 456.630 5.849 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)ccc1NC(=O)C(C)(C)C 225107992 UCFXTHGAQHKKLJ-ZEQRLZLVSA-N 491.661 5.634 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1C 225149321 KYWHQXVSOMBMQB-CLJLJLNGSA-N 482.613 5.101 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1c(F)cccc1Cl 225153146 UXOIELJYVNVWJF-KRWDZBQOSA-N 495.035 5.718 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)cc1OC 225180624 YDUSKLFBXNGMFT-CLJLJLNGSA-N 489.645 5.369 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 225206184 WTGZRVFSNUBSCD-OALUTQOASA-N 459.030 5.348 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1F 225247565 KOSMWNZCLKMDKR-HHHXNRCGSA-N 488.603 5.294 0 40 JKAB Cc1ccc2[nH]c(-c3ccc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)nc2c1 225263485 YBSHSRNETYDBDQ-UHFFFAOYSA-N 486.619 6.086 0 40 JKAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c1 225422500 XXEZAXTXXNMAEO-UHFFFAOYSA-N 461.008 5.135 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 225495421 BZCDMRPCYQZYFD-CVDCTZTESA-N 461.071 5.853 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 225536373 XQJRPLLHHOXUIY-INIZCTEOSA-N 453.435 5.418 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 225626816 PHKICZZHKCFWDF-KRWDZBQOSA-N 467.462 5.559 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 225639901 UMILYJZKYZEAOR-CVDCTZTESA-N 473.057 5.738 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 225710290 OGNLXNRBWNFNJP-YCRPNKLZSA-N 469.840 5.911 0 40 JKAB CCN(c1ccc2sc(C(=O)NCCc3ccccc3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 225856872 WHLZOYXOAHGQQV-UHFFFAOYSA-N 494.638 5.098 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225936916 LGATVSFZTOVERJ-ROUUACIJSA-N 473.090 5.089 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225970735 QZYWPKOJEOOSAN-QFIPXVFZSA-N 492.737 5.644 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(Br)c2nc(NN)sc2c1 226313832 JKVDUFWTESBNIV-ZETCQYMHSA-N 476.183 5.057 0 40 JKAB Cc1cc(N)cc(Cl)c1NC(=O)/C=C/c1ccc(-c2ccc(Br)cc2Cl)o1 227146014 IQZCTJGGRJXHTO-QPJJXVBHSA-N 466.162 6.558 0 40 JKAB Cc1nc(Cc2ccccc2)sc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1 257212351 CCZUWZQOVRUQND-HSZRJFAPSA-N 457.599 5.989 0 40 JKAB Cc1nccn1Cc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccc4ncccc24)C3)c1 257237214 HFPCDPUYXGMZIV-UIOOFZCWSA-N 450.586 5.414 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCC[C@@H](c4ncc(Cc5ccc(F)cc5)o4)C3)on2)c1 257259024 KWMQXOHEPNWWSO-LJQANCHMSA-N 461.493 5.088 0 40 JKAB COc1ccc2c(c1)O[C@](C)(CCCC(C)C)[C@H]1CC3(CO[C@H]21)CN(C(=O)OC(C)(C)C)C3 257263981 LSJARCJETNWYJE-POGFHVCPSA-N 459.627 5.987 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3nccs3)C2)ccc1Cl 257302663 SDTUGYKNYNZXAD-HHHXNRCGSA-N 498.092 5.815 0 40 JKAB COc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCC[C@H](C)C3)n2)cc1 260710256 GASJMYJSEJVPPU-SFHVURJKSA-N 463.607 5.000 0 40 JKAB CCCc1s/c(=N\C(=O)c2cc(OC)cc(OC)c2)n(CC)c1-c1ccc(Br)cc1 408564061 XJLYFJJJJXJEJI-BZZOAKBMSA-N 489.435 5.710 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(Cl)c2)c1 408581420 TYBCFQYGFMVXNJ-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)c(Cl)c2)cc1 408584280 NTTOAZXLRMCEDL-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccc(Br)cc1)Sc1nc2ccccc2o1 408632672 GRKFZBVHPPNCLS-BKUYFWCQSA-N 482.355 6.387 0 40 JKAB CCc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)cc1 408644378 SUIFWJODKYAYKZ-HSZRJFAPSA-N 450.538 6.186 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)c3ccccc3n2)cc1 408673087 YNDZWFAQBVBZEH-UHFFFAOYSA-N 481.335 6.013 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCc4ccc(Cl)c(Cl)c4)sc3c2)cc1 408750882 SXEROWGOTXYJGT-UHFFFAOYSA-N 459.423 7.456 0 40 JKAB Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c(C)n1C1CCCCC1 408884602 UYPDBGDVRLWSLY-BKUYFWCQSA-N 455.555 5.424 0 40 JKAB Cc1cccc(C2=N/C(=C/c3ccc(OC(=O)c4ccc(Cl)c(Cl)c4)cc3)C(=O)O2)c1 408991288 ZRKXFADLVNLOKV-CIAFOILYSA-N 452.293 5.866 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O 409067206 OHGHGVQOSKBOOU-NNLQFVHNSA-N 466.342 5.170 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)c2ccccc21 409114912 RHVFFNLGNWQAAG-NDENLUEZSA-N 456.344 7.009 0 40 JKAB COc1cc(Br)c(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OC 409125262 DQWTXGNLQCZVKL-XDHOZWIPSA-N 462.365 5.135 0 40 JKAB CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 409133916 QZZOBLYGLSJFPP-BKUYFWCQSA-N 467.978 5.404 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)cn(Cc3ccccc3)c12 409148065 XZOISICFLLSWEJ-IWIPYMOSSA-N 472.997 7.146 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409172213 DESNGHSDPAGHQD-IFYYMMSRSA-N 462.515 7.254 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2cccc(OC3CSC3)c2)cc1 409177128 BNMIJFJIICWBCY-PMERELPUSA-N 492.644 6.855 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(C)cc1 409232943 CLCJBOPNVXSGRT-BUVRLJJBSA-N 456.542 5.374 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2Cl)cc1 409261328 ACUSKSJLJUEZLJ-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CCCOc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409344067 ISDDRJMBLCSRIN-LICLKQGHSA-N 452.757 6.132 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2cccc(C)c2C)c1 409378514 PMJHBWZRAVXNQU-XMMPIXPASA-N 477.586 5.089 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3Cl)ccc2C)cc1 409407254 DYEKHOHSTCILEC-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CC(C)CN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(C(C)(C)C)cc1)O2 585267899 SQSXXXDJLGWKLB-MUUNZHRXSA-N 451.607 5.493 0 40 JKAB CN1CCCCCCCN(C(=O)CCC(F)(F)F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583625 DILPTRSBAVYMFA-IRLDBZIGSA-N 468.560 5.584 0 40 JKAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(CCCc1ccccc1)CC2 643588155 BIQFZONHXDVFKD-UHFFFAOYSA-N 462.678 5.745 0 40 JKAB CSc1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)cc1 1614470979 QCSIKCTWVCXWFQ-VGSWGCGISA-N 494.609 6.037 0 40 JKAB biogenic CSc1ccc2nc(N(C[C@H]3CCCO3)C(=O)C3CC4(C3)CC(c3ccccc3)C4)sc2c1 1889175168 GTQPOPGDJRIXMH-XEADUNLQSA-N 478.683 6.504 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1CC 650883 QSBMPAJTTCAAHJ-UHFFFAOYSA-N 458.031 5.419 0 40 JKAB CC1(C)[C@@H]2CC[C@@]1(C)c1nc(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nnc12 886762 DORXPKWARDAMKP-IBVKSMDESA-N 460.603 5.356 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)NCCc1ccccc1 1058835 YMZVMOAANSPWFA-UHFFFAOYSA-N 482.030 5.653 0 40 JKAB CCOc1ccc2c(c1)N(C(=O)[C@H](Cc1ccccc1)N1C(=O)c3ccccc3C1=O)C(C)(C)C=C2C 1066242 CGOLBOIWHGDIKF-MHZLTWQESA-N 494.591 5.521 0 40 JKAB CCOc1ccc(-c2c(=O)n(OCc3ccc(Oc4ccccc4)cc3)c3ccccc3[n+]2[O-])cc1 1410150 DXHIVGJKLYYQID-UHFFFAOYSA-N 480.520 5.122 0 40 JKAB CCn1c(COc2ccc(Cl)c3cccnc23)nnc1SCC(=O)c1ccc(F)cc1 1452051 DVFTYNNONMQRHC-UHFFFAOYSA-N 456.930 5.193 0 40 JKAB CCCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 1770192 HCLNPLZPUWPGMV-MRXNPFEDSA-N 478.463 6.332 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(OCC)cc23)cc1 2074063 VMAGBPZDFHDBHS-UHFFFAOYSA-N 459.571 5.825 0 40 JKAB CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c(C(=O)OC(C)C)c1C 2081525 RRRNYKZCFFFHDT-NTCAYCPXSA-N 470.635 5.879 0 40 JKAB O=C(Nc1nc2ccccc2s1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2083707 LTLWHMGKDNNRGY-UHFFFAOYSA-N 450.350 7.071 0 40 JKAB Cc1ccc(CSc2nnc3c(n2)O[C@H](c2cc(O)ccc2Cl)Nc2ccccc2-3)cc1 2103903 VCCDDOHHNWDNQK-JOCHJYFZSA-N 462.962 6.001 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)n(CC(C)C)c5ccccc5c4=O)cc3)sc2c1 2291340 QREZHVUHKGIUTP-UHFFFAOYSA-N 483.593 6.201 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(Br)cn1 2351816 OJHIRUUNCUSLBX-UHFFFAOYSA-N 478.375 5.094 0 40 JKAB aggregator O=c1c2c(Cl)c(-c3ccccc3)c(Cl)nc2n(-c2ccccc2)c(=O)n1-c1ccccc1 2570565 GAFRTJSWTRZKOZ-UHFFFAOYSA-N 460.320 5.510 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc4ccccc4c3)nnc2-c2ccccc2OC)cc1 2632768 XZIPYYUISISOBI-UHFFFAOYSA-N 481.577 6.080 0 40 JKAB COc1ccc(-c2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)n2-c2ccccc2)cc1 2663160 KLHAFRNGIGBJIV-UHFFFAOYSA-N 475.961 5.939 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(c3ccccc3)C(C)C)n2-c2ccccc2C)cc1 2684478 ZUFIMBXVEBRKKW-UHFFFAOYSA-N 472.614 5.785 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cccc(C)c2O3)c1 2713123 ZCXFTFHWRSKELQ-UHFFFAOYSA-N 453.567 6.188 0 40 JKAB Fc1ccc2c(c1)C1=C([C@H](c3ccccc3)N3NC=NC3=N1)[C@H](c1ccc(Cl)cc1Cl)O2 3073008 RJRSVCMVAQMCKK-GOTSBHOMSA-N 465.315 5.937 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 3183152 JFUPJUKALUJTEV-UHFFFAOYSA-N 481.323 5.052 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)COc3ccc(Cl)cc3)sc3c2CCCC3)cc1 3290155 NLKACFLABUFSFA-UHFFFAOYSA-N 470.978 5.559 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 4123087 IOSUAAZVWTXMRN-UHFFFAOYSA-N 497.639 5.714 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6135513 XEWQTNVRTDJRHH-UHFFFAOYSA-N 471.582 5.218 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2c(C)cccc2C)n1-c1cccc(Cl)c1 6443394 ASSBMGKKDFCPTH-SFHVURJKSA-N 493.032 6.332 0 40 JKAB Nc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 6474371 GXLCGHHNLLXDOW-UHFFFAOYSA-N 490.415 7.772 0 40 JKAB Clc1ccc(CSc2nnc(COc3cccc4cccnc34)n2-c2ccccc2)cc1 6474887 ILZPEOLKDUMAGW-UHFFFAOYSA-N 458.974 6.340 0 40 JKAB O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 8399122 IFVZIQWBZLGGEC-KYJUHHDHSA-N 474.604 6.492 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3cc(-c4ccccc4)c4cc(Cl)ccc4n3)cc2)cc1 8430030 GSPKPTHGZNIBQO-UHFFFAOYSA-N 485.008 7.331 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)nc2c1Cc1ccccc1O2)N1CCCCC1 8603965 UNKUTIXFVXOFFJ-UHFFFAOYSA-N 451.979 5.598 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CN[C@H](c3ccc4c(c3)OCCCO4)C(C)C)cs2)cc1 8749966 WRIJQNMGDHYCPK-SANMLTNESA-N 479.646 6.038 0 40 JKAB O=C1N(c2ccccc2)C(=O)C2(Cc3ccccc3N3CCCCC[C@@H]32)C(=O)N1c1ccccc1 8773619 DKNMZNWSSWWORO-RUZDIDTESA-N 465.553 5.178 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1F)c1cccc(Cl)c1 8810186 UHSPDVNZDRAOFQ-UHFFFAOYSA-N 487.767 5.517 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(OC)c2)cc1 8831519 LMTDXZLQMUWICK-UHFFFAOYSA-N 458.539 5.158 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3c(C)nn(-c4ccc(F)cc4)c3Cl)sc2C)cc1 8878988 GHPPSVSHNRISLA-UHFFFAOYSA-N 456.930 5.666 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(C)cc4)N3C2=O)cc1 8918312 ZPUQXVIVWZCGDY-AZGAKELHSA-N 451.526 5.358 0 40 JKAB biogenic O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Cl)c2)n1 8918516 NQWUSEVHXKLKSY-UHFFFAOYSA-N 495.026 6.431 0 40 JKAB biogenic COC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 8926531 RAVRODOLWQSCNX-UHFFFAOYSA-N 472.950 5.075 0 40 JKAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)(C)C)cc2)C1=O)c1ccc(-c2ccccc2)cc1 8980471 WLPUZCLJRNMFGY-WRGVRERRSA-N 483.612 5.296 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 9087390 OMJYEGJGIVBIPP-RDJZCZTQSA-N 489.712 6.756 0 40 JKAB COc1ccc(OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)cc1 9185495 XUZJHNJZERFAAY-AREMUKBSSA-N 486.531 6.151 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(c2=O)[C@@H]2CCCC[C@@H]2S3)c1 9232042 PCJGSCZDMIGZLF-UXHICEINSA-N 498.073 6.057 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238120 ANXFHTSIHLNHHC-PMACEKPBSA-N 465.941 5.135 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc(F)c(F)c1 9307065 YMTVTRMAWMDHES-UHFFFAOYSA-N 460.893 5.249 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@H]3c2ccccc2OC)cc1 9345959 MNMFHRVDERAKQB-RPBOFIJWSA-N 472.932 5.161 0 40 JKAB Cc1ccc(-c2ccsc2C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 9367446 ZJHOYEBJLQUNRA-UHFFFAOYSA-N 455.586 5.233 0 40 JKAB CCOc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)cc1 9391819 KFVXGFIYCBPBMA-UHFFFAOYSA-N 473.598 5.201 0 40 JKAB CCCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(Br)cc2)n(C)c2ccccc12 9426284 SYCARDCBMXDMJE-VWLOTQADSA-N 459.387 6.563 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 9435359 WLPCXUIJDFBMKO-MRXNPFEDSA-N 477.001 5.273 0 40 JKAB Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccccc4Oc4ccccc4)CC3)nc12 9544109 XQXDFJDVEKUWTI-UHFFFAOYSA-N 463.990 6.013 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N(C)[C@]3(c4ccccc4Cl)CCCCC3=O)o2)c1 9585371 YPIJRKLUWPBINT-DEOSSOPVSA-N 469.994 5.288 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 9595388 SXIBOUGQQJPSFX-QGZVFWFLSA-N 461.974 5.604 0 40 JKAB Cn1c(-c2ccccc2)c([C@H]2c3ccccc3C(=O)N2CCc2ccc(Cl)cc2)c2ccccc21 9668885 VSSMYBNJISUEPH-SSEXGKCCSA-N 477.007 7.287 0 40 JKAB CN(C)C(=O)[C@H](Sc1nnc(COc2ccccc2Cl)n1-c1ccccc1)c1ccccc1 9671260 NOHZVVQQIMSSFU-HSZRJFAPSA-N 479.005 5.421 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)N[C@@H](C)c2cc(F)c(Cl)cc2Cl)cc1 9671412 RLAFACPZBCUFEK-LBPRGKRZSA-N 451.325 5.736 0 40 JKAB CCc1ccc([C@H]2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2c2ccc(Br)cc2)cc1 9679050 OZDYWEQDLOAVFY-VWLOTQADSA-N 488.385 6.160 0 40 JKAB Clc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccccc2)cc1 9763241 ZLZKEWSFTUOACI-UHFFFAOYSA-N 456.796 6.643 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1ccccc1-c1ccccc1 9778184 IKCBYVVLSOZYAM-KRWDZBQOSA-N 479.005 5.834 0 40 JKAB CCOC(=O)c1c([C@@H]2c3ccccc3C(=O)N2CCCOC(C)C)c2cc(Cl)ccc2n1C 9849703 NCDXZPRIRSPLIO-QHCPKHFHSA-N 468.981 5.369 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)Cn3ncc(Cl)c(Cl)c3=O)cc2)cc1 9883340 SXAHRWZQULSAHZ-UHFFFAOYSA-N 460.361 5.669 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1OC 9973221 YYRSJGUBTOGALF-DREQZYJFSA-N 483.779 5.926 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1nc(-c2ccccc2)cs1 12486771 FKMOBTHAVZDKNP-UHFFFAOYSA-N 472.570 6.290 0 40 JKAB CC(=O)c1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1 12492241 IYUXOPWZPJTULG-FQEVSTJZSA-N 466.525 5.345 0 40 JKAB COc1ccc(O)c(-c2nc3cc(Cl)ccc3n2-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1 12493206 QIDARFMREXSFQQ-UHFFFAOYSA-N 479.020 7.361 0 40 JKAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3[nH]2)[C@H](c2ccccc2I)N1 12523825 VXBWEYYDESCQIZ-NRFANRHFSA-N 492.320 5.090 0 40 JKAB O=C(CSc1cccc2cccc(Cl)c12)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 12546232 ZIYBJNLKVZOFGS-QHCPKHFHSA-N 472.013 6.562 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)cc1 12621556 WGESTUXHMWUGKV-QGZVFWFLSA-N 458.587 5.444 0 40 JKAB COc1ccc(C2=NN(c3ccccc3)[C@H](c3cn(CCC(=O)O)nc3-c3ccccc3)C2)cc1 12661199 FHWVFLUAZIPTFQ-SANMLTNESA-N 466.541 5.389 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)OC(c1cccc(Br)c1)=N2 12854916 LUZYEMRWTAHHCM-OAQYLSRUSA-N 458.739 6.318 0 40 JKAB O=C(COc1ccccc1C(=O)NCc1ccccc1)N[C@@H](c1ccc(F)cc1)c1cccs1 12862518 YRQAAAJQNGKFSS-SANMLTNESA-N 474.557 5.102 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccco1)C(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 12908584 GTHUKWODSOKPES-YADARESESA-N 463.965 5.117 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(=O)O[C@@H]2C[C@]3(C(C)C)CC[C@@]2(C)O3)cc1 12954938 YXOIJWVOPLUIGT-GPXOXTDOSA-N 457.592 5.059 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](c1ccccc1)N1CCN(c2ccccc2Cl)CC1 13042120 CFFYTERXABXANQ-HSZRJFAPSA-N 473.926 5.861 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13065211 DJPVWYMMIHLOOM-MHZLTWQESA-N 498.675 5.833 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)c(OC)c1 13121579 DWNCEHFVJDVXQN-JTQLQIEISA-N 487.887 5.545 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](C(C)(C)C)C3)c1 13129782 GFQIHDTXCBFSGJ-IBGZPJMESA-N 458.558 5.384 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)Cc1cccs1)c1cccc(Cl)c1 13497762 KRUFQMITVYVUDH-QHCPKHFHSA-N 453.995 5.172 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499586 RFYHCSNPVHPFMY-NDEPHWFRSA-N 498.675 5.856 0 40 JKAB C/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1)C(=O)O 13579319 ILBSJMXROGDXKN-UCQJPZFISA-N 453.347 5.082 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4ccc(C)cc4)cc3c2)S(C)(=O)=O)cc1 13584150 OAWPPJZULXCJBB-UHFFFAOYSA-N 464.612 5.737 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c(Cl)c1Cl 13668446 SMUXIIPCIVYWRZ-UHFFFAOYSA-N 488.845 6.749 0 40 JKAB COc1ccc(OC)c(C(=O)c2oc3cc(NC(=O)CCc4cc(Cl)no4)ccc3c2C)c1 13692548 FMYHSWUNOGUUHY-UHFFFAOYSA-N 468.893 5.202 0 40 JKAB biogenic Cc1ccc2c(NC(=S)NC(=O)/C=C/c3ccc(-c4cccc(Cl)c4Cl)o3)cccc2n1 13946272 DFDQLELJKZNSEX-JLHYYAGUSA-N 482.392 6.636 0 40 JKAB Cc1cccc(C)c1-n1c(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)nc2ccccc2c1=O 14093014 AKEBMMUYQVZAHG-MRXNPFEDSA-N 464.978 5.170 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)CSc3nnc(C)n3C3CC3)n(-c3ccccc3)n2)cc1C 14167589 MVVVTKJZICFDMQ-UHFFFAOYSA-N 472.618 5.430 0 40 JKAB Cc1cccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(SC(F)F)cc3)ccc2Cl)c1 15913339 BNBXTDVKNSDVBF-UHFFFAOYSA-N 482.961 6.016 0 40 JKAB c1ccc(N2CCN(c3ccccc3)C2c2ccc(Sc3nc4ccccc4s3)o2)cc1 15922228 MOXWWXZNBQAKDO-UHFFFAOYSA-N 455.608 7.066 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 15946546 JYFIQDZLEXXYOU-KRWDZBQOSA-N 469.651 5.194 0 40 JKAB COc1ccccc1NC(=O)c1c(NC(=O)CN2CCCCCC2)sc2c1CCCCC2 15946960 VHFFNGHTJXYXIL-UHFFFAOYSA-N 455.624 5.092 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C 16042835 UCZZRUYYZSQQAA-UPCLLVRISA-N 495.572 5.622 0 40 JKAB biogenic CCC(=O)c1cc(Br)ccc1OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 16044587 DMTOFJPMUVDACW-UHFFFAOYSA-N 494.341 5.177 0 40 JKAB COc1cc(CNCc2ccccc2Cl)cc(Br)c1OCc1ccccc1F 16195872 WKBADGRGKGNWFP-UHFFFAOYSA-N 464.762 6.119 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Oc3ccccc3)cc2)cc1 16293519 JFHCQESUKVGCGC-UHFFFAOYSA-N 488.565 5.606 0 40 JKAB Fc1ccc(-n2ncc(-c3nnnn3-c3ccc(Cl)cc3)c2-c2cccc(Cl)c2)cc1 16399053 SAPQFBAOVJSBFN-UHFFFAOYSA-N 451.292 5.628 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)c3)nc2c1 16611142 YJJBHWJGWNFRFP-SFHVURJKSA-N 487.625 6.922 0 40 JKAB CCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1 16688601 CRIGWBYIGMURAA-DLHGZHJBSA-N 498.505 7.121 0 40 JKAB COc1ccc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)c2nnc3n2CCCCC3)cc1OC 16769882 XQCPKHREXJNWSG-UHFFFAOYSA-N 490.391 5.567 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)c1 16844429 BYYMPIMTOOSALM-UHFFFAOYSA-N 486.622 5.348 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2cc(C)cc(C)c2)cc1 19934025 CKMKDVBDURMLRO-QHCPKHFHSA-N 464.631 5.301 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 20105792 QVSQCCADOOHNBB-HHHXNRCGSA-N 470.594 5.340 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCCCC4)cc3c2)cc1Cl 20448179 HIJXWXZBBVKCBB-UHFFFAOYSA-N 479.023 5.015 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3Oc3ccccc3)cc2)cc1 20571381 SWCGQJJOMHFKGX-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1ccc(-c2cccc(Cl)c2)o1 20611612 KOCUWRWAJBHFPB-UHFFFAOYSA-N 461.743 5.451 0 40 JKAB CCOc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC 20868221 VVUJTAIDWAQJJV-MHZLTWQESA-N 487.556 5.535 0 40 JKAB Cc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C3N(Cc4ccccc4)c4ccccc4N32)o1 21540739 UCOOUIZKSIFVMA-MUUNZHRXSA-N 471.564 6.699 0 40 JKAB CCCCn1nnnc1NCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 22109558 VINGGTAUMAPGSI-UHFFFAOYSA-N 480.794 5.089 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2occc2COc2ccccc2)cc1 22276332 QBTLDSAFRCFNCF-UHFFFAOYSA-N 468.575 5.064 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)/C=C/c2ccccc2)cc1 22535980 ICRJMMKBXHIQEV-OVCLIPMQSA-N 454.353 6.417 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1 22563274 PVTQSCSNMJSOPQ-IBGZPJMESA-N 456.590 6.383 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc(-c2nc3ccccc3o2)c1O 22707997 UIEDODZGRDLQEF-UHFFFAOYSA-N 472.353 5.942 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)c2C(N)=O)C1 22710027 QDOTWYSUWLOMJV-LLVKDONJSA-N 474.007 5.012 0 40 JKAB Cc1sc2ncn(CCC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)o3)c(=O)c2c1C 23441342 VDAIEZLCNFTRIQ-UHFFFAOYSA-N 455.967 5.037 0 40 JKAB Cc1ccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 26841153 JXIQLRFOCSYHRF-NRFANRHFSA-N 468.340 5.298 0 40 JKAB CCc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 30872189 RKOYXOYOAQSUKE-HHHXNRCGSA-N 494.657 5.357 0 40 JKAB COc1ccc(Br)c(CCC(=O)CCc2cc(OC)ccc2Br)c1 35902630 BBUJIQQGGKCIHC-UHFFFAOYSA-N 456.174 5.363 0 40 JKAB CC[C@H](C(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 36127200 VRGJIDFFIAJMIA-DNQXCXABSA-N 471.022 5.099 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)n2-c2ccc(Cl)cc2)c1 36266931 VUTDNRWHMUDTCZ-FGSXEWAUSA-N 469.054 5.929 0 40 JKAB Cc1cccc(OCc2nc3ccccc3n2CC(=O)Nc2ccc(Br)cc2)c1 40300948 MHIKOFXFWCPTIU-UHFFFAOYSA-N 450.336 5.325 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)CC2)cc1 40717819 LNINWISIIZRGEQ-UHFFFAOYSA-N 471.601 5.207 0 40 JKAB CC[C@@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 44839687 RAJGODRGOODXOR-MUUNZHRXSA-N 498.648 6.272 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 44901099 YLMQGNWUIQMKQX-DEOSSOPVSA-N 471.022 5.420 0 40 JKAB COc1ccc(C=O)cc1CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccc(C)cc1 45924310 SGXOJNCZXPUTTP-UHFFFAOYSA-N 487.606 5.476 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 57406381 IQRQCAXKQMAPIS-QHCPKHFHSA-N 457.471 5.347 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)c1 57473466 SCJMVWKBSVAFDN-UHFFFAOYSA-N 467.641 5.153 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2)cc1 58960171 FLOBKDLUCKDKLC-UHFFFAOYSA-N 472.319 6.508 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1cccc(C(F)(F)F)c1 67292471 JFBWUFPGPVVGED-DRDSEJSMSA-N 495.295 5.355 0 40 JKAB Cc1ccc(-n2c(CSc3cccc(C)c3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 67321171 QZSBDBDGFFZRGR-UHFFFAOYSA-N 474.655 6.216 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)c1 67689395 QYSUXFLTIGDZJY-UHFFFAOYSA-N 477.973 5.032 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3cccc(Cl)c3)C2)cc1OC 89459866 OOJBMLHPKQBDBN-KRWDZBQOSA-N 489.753 5.704 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 95482626 VNJHCJMWQXBDRG-LWSSLDFYSA-N 489.358 5.392 0 40 JKAB COc1cc2nc(SCc3ccncc3)n(Cc3cccc(C(F)(F)F)c3)c(=N)c2cc1OC 100325539 IAORYKLNPYGULQ-UHFFFAOYSA-N 486.519 5.287 0 40 JKAB O=C1/C(=C/Nc2cc(Cl)cc(Cl)c2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 102944715 WIIYVSFXMOBVCY-LDADJPATSA-N 477.269 6.652 0 40 JKAB CCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cc(OC)c(OC)c(OC)c1 102969851 UYEZHFYOLIFFRN-MHZLTWQESA-N 492.616 6.695 0 40 JKAB COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccs2)[C@H]2[C@H]4CC[C@@H](C4)[C@@H]2S3)cc1 106940664 XVOKGWXJRLXHDE-KIXCERJESA-N 484.668 5.271 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc4ccccc34)cc2)c1 108178530 UDXVLRLLHZNHKV-UHFFFAOYSA-N 460.555 5.275 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C1=O 205705992 RLYCEKDNMXKIDU-VCHYOVAHSA-N 480.369 5.560 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 216484287 RPNAXPZLQZMNPS-FQEVSTJZSA-N 466.603 5.302 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 222608077 CNZRXWZPCFFLAN-PWUYWRBVSA-N 470.657 5.973 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222629837 QNRHLIWFUMNZHX-MHZLTWQESA-N 477.048 5.603 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(OCc4ccc(C(=O)O)cc4)cc3)N21 222716632 HKQZESGGPCZAKD-TUACAJSNSA-N 459.571 5.338 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222741356 HICPQJPIVFURFS-MHZLTWQESA-N 490.619 5.234 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 223194823 DCCJRXJLONSHHH-KRWDZBQOSA-N 467.462 5.809 0 40 JKAB Cc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1 223805893 SLLXDFRAHMYAIU-XMMPIXPASA-N 468.641 5.993 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COc1ccccc1OC 224246722 MJBNIIMLTIQQMW-UHFFFAOYSA-N 489.955 6.981 0 40 JKAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1cccc2ccccc12 224305551 SKPVUWKJMHJZEF-UHFFFAOYSA-N 466.581 5.385 0 40 JKAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1CSc1ccc(Cl)cc1 224346051 KWLWKYGTBDEGNX-UHFFFAOYSA-N 472.006 5.631 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1 224385810 YLGPDGMDWKUFAS-XLNRJJMWSA-N 488.927 6.144 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1ccco1 224458161 RSUHLNFOITXWPL-BJKOFHAPSA-N 463.006 5.972 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NCC(C)C)cc1OCC 224623714 MHLJYFVCSHOSHW-RUZDIDTESA-N 482.665 5.305 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1C(C)C 224633972 FPMAWHWSFZRTFG-VSGBNLITSA-N 482.653 7.050 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)c1 224702043 LNPIQDYQBPAZLW-QFIPXVFZSA-N 452.664 5.403 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COCc1ccccc1 224748226 JPKSHZBFBKSEQQ-UHFFFAOYSA-N 458.327 5.956 0 40 JKAB COc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1OC 224812912 XMTWXLUPTFSHQF-IBGZPJMESA-N 487.040 5.156 0 40 JKAB CCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224828264 KWSCBYMVEIAFQT-UHFFFAOYSA-N 480.630 5.392 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](c2ccccc2)c2ccccc2C)c1 224834536 NNPQIZZTLZCEIE-MIKFSWKUSA-N 450.538 5.573 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)c1 224848076 PBTHPRXVUXUMIZ-CLJLJLNGSA-N 486.597 5.075 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224866818 VDVLSIHTJJTIHU-GDLZYMKVSA-N 498.667 5.690 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 224880016 CYRWJXSENHBJGF-KAYWLYCHSA-N 497.023 6.562 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)cc2)cc1 224883303 QGSQYYNRSKWMNK-UHFFFAOYSA-N 499.017 5.244 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 224929108 ZEMQRFJLPQXKCH-MRXNPFEDSA-N 497.850 5.892 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)C)cc1 224952560 RPYRCFSXTSMDHP-LJAQVGFWSA-N 488.647 6.046 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1 225229442 DQQYUFQUCVHIOH-UIOOFZCWSA-N 489.645 5.150 0 40 JKAB COc1ccc(C(=O)N2CCS/C2=C/c2csc(Nc3ccc(F)cc3)n2)cc1OC 225252771 ZVHKHUJXRNFRLL-UDWIEESQSA-N 457.552 5.231 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 225327600 NOKDDRMMBPUVEA-QHCPKHFHSA-N 479.448 5.829 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)ccc1C 225363641 NKBGYAZJSPXYRQ-MUUNZHRXSA-N 486.656 5.547 0 40 JKAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc4c(c3)c3ccccc3n4CC)ccc21 225695297 YSWOEXPDTNNNAX-UHFFFAOYSA-N 451.573 5.012 0 40 JKAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1ccc(OCc2ccccc2)cc1 225804269 OTSASVKWZIYSNP-UHFFFAOYSA-N 467.447 5.906 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 225861838 QDJZJGVGRBISRS-UHFFFAOYSA-N 499.017 5.077 0 40 JKAB Cc1nc2ccccn2c1-c1nnc2sc(-c3ccc(-c4ccc(Cl)cc4Cl)o3)nn12 227143907 FIQGJROFCKWXSB-UHFFFAOYSA-N 467.341 6.043 0 40 JKAB Cc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2cccc(Cn3ccnc3C)c2)C1 257227577 FPZDSWXJGFDNOI-DEOSSOPVSA-N 467.573 5.150 0 40 JKAB Cc1cc(F)ccc1CC(=O)N1CCC[C@]2(CO[C@H]3c4ccccc4O[C@](C)(CCC(=O)O)[C@@H]3C2)C1 257231341 GGGPZEJZRNWJCB-GSDPDGKRSA-N 495.591 5.079 0 40 JKAB O=C1CS[C@@H](c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)N1c1ccc(Cl)cc1 408553658 BGFGJTNCNBLOJR-SANMLTNESA-N 480.416 7.504 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)c2cc(Br)c(OC)c(OC)c2)cc1 408556799 LPHYLDXSWNYKLQ-UHFFFAOYSA-N 458.308 5.520 0 40 JKAB CCn1c(-c2ccc(C)c(C)c2)c(C)s/c1=N\C(=O)c1ccc(OC)c(Br)c1 408562984 SSBUMEPRXYGVFF-GYHWCHFESA-N 459.409 5.674 0 40 JKAB O=C(COc1ccc(CNc2ccc(Cl)cc2Cl)cc1Cl)Nc1ccc(Cl)cc1 408606656 JPAWYZDFAZXRCZ-UHFFFAOYSA-N 470.183 6.930 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2ccc(C)c(C)c2)cc1 408611133 RZVHDUZHKLXHOY-UHFFFAOYSA-N 466.603 5.233 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NC1CCCCCCC1 408635462 BPSQPXMQEFEHFQ-UHFFFAOYSA-N 485.433 5.402 0 40 JKAB COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408638703 CZLJXGCJSQGJML-NRFANRHFSA-N 452.510 5.632 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2ccc(C)c(Cl)c2)cc1 408694260 HZPBCLAAVXNXAI-UHFFFAOYSA-N 494.982 7.249 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc2c(c1)OCO2 408811971 BWANRTHVJBQNJO-UUYOSTAYSA-N 495.940 5.897 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)c1ccc2ccccc2c1 408980231 FDZZERQWYRBZNN-QKFIJCJASA-N 496.613 5.736 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccccc2)=N[C@H]1c1ccccc1 408992458 STYKQCFZOQAFIM-DEOSSOPVSA-N 471.582 5.033 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4C)c(OCC)c3)C(=O)O2)cc1 409002783 ANBGREFVAREGBC-BWAHOGKJSA-N 499.563 6.136 0 40 JKAB COc1cccc(NC(=O)CSc2nnc([C@H](C)Oc3ccc(Cl)cc3Cl)o2)c1 409012856 IZPYOGFTQHWGBS-NSHDSACASA-N 454.335 5.256 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O 409019430 JBCIKUYUCSNPJQ-VRCTWVPOSA-N 468.962 5.331 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(Cl)c1OCc1cccc(F)c1 409067628 GOIDGMRSTVVBHH-MDBUFAAASA-N 493.940 5.055 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n(-c3ccc(F)cc3)c(=O)c2c1C 409117921 MDENKVVBESYOIH-HZPDHXFCSA-N 487.666 5.729 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(Br)c1OCc1ccc(F)cc1 409120883 WXLAOLPEBNGMCL-BKUYFWCQSA-N 496.376 6.473 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409147584 MXMPLZQWVVVNOJ-QHCPKHFHSA-N 479.650 5.081 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1cccc(C)c1 409199585 PFHRWFPKINHXHV-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB COc1cccc(NC(=S)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)c1 409333649 IEUAYKQTHRFKAM-UHFFFAOYSA-N 474.636 6.904 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)n1C 409365871 PIXWGJAWSNNGIU-UHFFFAOYSA-N 479.631 5.174 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2ccc(C)c(Cl)c2)cc1 409378524 PQCIDGLGHNJQPA-QHCPKHFHSA-N 498.004 5.434 0 40 JKAB COCC(=O)N1CCCCCCCCN(C(=O)c2ccc3nc(C)c(C)nc3c2)Cc2ccccc21 643554215 NIHYVMGKKWLRIQ-UHFFFAOYSA-N 488.632 5.223 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)c1ccc2ncccc2c1 643584714 VPJMSXOMBKTQTL-VWLOTQADSA-N 487.644 5.817 0 40 JKAB COc1cccc(NC(=O)N2CC[C@H]3CC(=O)Nc4cc(-c5ccccc5)ccc4OCC[C@H]3C2)c1 1534646260 GURIPMZJERUILG-GOTSBHOMSA-N 485.584 5.644 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccccc4Br)sc3n2)cc1 661543 MFCWUARMMWHKHB-UHFFFAOYSA-N 454.349 5.569 0 40 JKAB CCOc1cc(C(=O)OCC(=O)c2ccc(Br)cc2)ccc1OCc1ccccc1 663819 QTWCLALBNGDOOQ-UHFFFAOYSA-N 469.331 5.467 0 40 JKAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cccc(OC2CCCC2)c1 684894 WOEHIEIQBXJCPI-DEOSSOPVSA-N 462.575 5.416 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](c1ccc(Cl)cc1)N1C(=O)C[C@H]1c1ccc(OC(C)C)cc1 720313 QNDYEGZWDQXLBA-IGKIAQTJSA-N 477.004 6.397 0 40 JKAB COc1ccc([C@@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccccc2Cl)cc1OC 720331 DMHCTQBQZWUUFC-DHIUTWEWSA-N 458.341 5.855 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 778437 MKMSFAHCKYZGDO-UHFFFAOYSA-N 463.342 5.655 0 40 JKAB O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1ccco1 953973 YJDJTIQDXLHPCZ-VWLOTQADSA-N 469.522 5.013 0 40 JKAB aggregator CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)c4ccc(C)cc4)o3)cs2)cc1 1332939 RAOADMXNHJHFIO-UHFFFAOYSA-N 466.588 5.543 0 40 JKAB O=C(CN1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1)Nc1ccc(C2CCCCC2)cc1 1358804 BNCJYPVDODSFSJ-UHFFFAOYSA-N 451.014 6.082 0 40 JKAB Brc1ccc(-n2cc(-c3ccccc3)c3c(N4CCC5(CC4)OCCO5)ncnc32)cc1 1447614 WLCFBJWRGRMEFK-UHFFFAOYSA-N 491.389 5.193 0 40 JKAB COc1ccc2c(c1)-c1c(ss/c1=N\c1cc(Cl)ccc1C(=O)c1ccccc1)C(C)(C)N2 1763659 ITJNFOKVSGTKHJ-FVDSYPCUSA-N 493.053 7.263 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOCCOc1ccc2ccccc2c1 1825944 FUCOBMVHVWFINN-UHFFFAOYSA-N 470.956 5.966 0 40 JKAB O=C(Oc1ccc(Cl)c(OC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1Cl 1844957 HWPBROMJFXHPSR-UHFFFAOYSA-N 490.553 7.392 0 40 JKAB COc1ccc(/C=C/C2=Nc3ccc4ccccc4c3C(C(F)(F)F)(C(F)(F)F)O2)cc1 1902916 OJOLLHUXKWDARO-MDWZMJQESA-N 451.366 6.942 0 40 JKAB CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(Cl)c3C)o1)Nc1ccccc1-2 2086610 RVRNLGZYSYWACH-NRFANRHFSA-N 450.951 6.376 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(Nc2nc(Cl)nc(Cl)c2Cl)c1 2155185 HUPWAFOXZSDBJN-UHFFFAOYSA-N 492.672 6.723 0 40 JKAB O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2)N1CCCCC1 2222046 NEPMFDCMCOOBCX-UHFFFAOYSA-N 499.680 5.431 0 40 JKAB biogenic Cc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)cc1C 2334307 HHKFLGGPVYUHKY-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB CCOC(=O)c1c(C)nc2sc(C(=O)NCc3ccccc3)c(N)c2c1-c1ccc(Cl)cc1 2383294 RATKDCZRRXQBLX-UHFFFAOYSA-N 479.989 5.614 0 40 JKAB CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(CCc2ccc(F)cc2)c2nc3ccccc3nc12 2390149 CSLVKECLFQHHSV-GOSISDBHSA-N 461.585 5.493 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)c(OC)c1 2395357 OAHBZIVHPFEUIW-LOSJGSFVSA-N 490.922 5.301 0 40 JKAB CC(C)c1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccco2)cc1 2412272 VVPZCQXDJZXXRM-JOCHJYFZSA-N 478.342 6.017 0 40 JKAB O=C(Oc1c(Cc2ccccc2)c(=O)oc2ccccc12)c1cccc(I)c1 2433943 CEZZOWPIPKDQOV-UHFFFAOYSA-N 482.273 5.208 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 2448553 FATQVQQJVQYUMV-UHFFFAOYSA-N 484.931 5.588 0 40 JKAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(SCCCc5ccccc5)ncnc4c23)CO1 2448930 USMHTCHLFCLBSK-UHFFFAOYSA-N 487.650 7.076 0 40 JKAB Cc1ccc(-n2c(-c3cccnc3)nn(CN3CC=C(c4ccccc4)CC3)c2=S)c(C)c1 2645143 UTKONWMHDVVZTF-UHFFFAOYSA-N 453.615 5.829 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cc(-c4ccco4)nc4ccccc34)cc2)cc1 2744441 VKGSSJPOFQCBKS-UHFFFAOYSA-N 483.549 5.856 0 40 JKAB CCN(CC)CCCn1c(S)nnc1-c1cccc(COc2ccc(Br)cc2)c1 2793565 CNRIBRSINWTKJN-UHFFFAOYSA-N 475.456 5.307 0 40 JKAB CCOc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)cc1 3011703 PFJJZNZZJOZXCH-QUCCMNQESA-N 460.456 5.203 0 40 JKAB Cc1cc(Cl)ccc1-n1c(CSc2c(Cl)cccc2Cl)nc2ccccc2c1=O 3050373 GXXOUHWYMGRDNB-UHFFFAOYSA-N 461.801 6.947 0 40 JKAB O=S(=O)(c1ccccc1)N(Cc1ccccc1)C[C@@H](O)COc1ccc2oc3ccccc3c2c1 3238722 IUVQLOMKILLUAD-JOCHJYFZSA-N 487.577 5.217 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2C)CCC4)c1 3239636 SOULNUMWRPSCII-UHFFFAOYSA-N 475.639 5.592 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1ccc(OCc2ccccc2)cc1 3262180 TUWZGRXOAOOBMB-QGOAFFKASA-N 472.548 6.165 0 40 JKAB CC[C@@H](C)CCCNc1nnc(SCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)s1 3265944 OVOGPEWUBCOEHG-MRVPVSSYSA-N 454.490 5.203 0 40 JKAB CCCCOC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1 3285269 BUTXOQAHWJLUSC-UHFFFAOYSA-N 494.016 6.815 0 40 JKAB Clc1ccc(SCc2nc(N3CCN(c4ccccn4)CC3)c3c4c(sc3n2)CCC4)cc1 3306437 XYPDQALVHQNCOZ-UHFFFAOYSA-N 494.089 5.847 0 40 JKAB CCc1ccc(Nc2nnc(SCC(=O)c3cc(C)n(CC(F)(F)F)c3C)s2)cc1 3420274 MZEDMTKDMOWQEF-UHFFFAOYSA-N 454.543 5.800 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc(C(=O)NC2CCCCC2)c1C 3624165 OQDCVPZVXJQHKO-UHFFFAOYSA-N 483.417 5.855 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)c3cc(-c4ccccc4)nc4c(C)cc(C)cc34)cc2)c1 8383523 IQGOZVUTIHSSCN-UHFFFAOYSA-N 458.561 7.872 0 40 JKAB C[C@@H]1CC2=CCCC(C)(C)[C@H]2C[C@@H]1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 8452677 MGRDNSMSSKCMOK-ZGVKLFSVSA-N 498.696 7.370 0 40 JKAB COc1cccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2c(CO)cnc(C)c2O3)c1 8589250 SYJNQTQCZUBTIQ-UHFFFAOYSA-N 457.555 5.337 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)[C@@H](Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 8615757 FBNPCQXAZFRQOI-JXCICLOFSA-N 477.821 9.013 0 40 JKAB Cc1c([C@H](c2ccccc2Cl)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C 8682545 OBNRNAFOPICWLO-QHCPKHFHSA-N 472.928 5.130 0 40 JKAB COc1ccc(NC(=O)[C@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)cc1 8758998 HTLAVROGRIFFHQ-IBGZPJMESA-N 487.987 5.712 0 40 JKAB CCOC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccc(Cl)cc3)cc12 8765705 FHWCDKJCYOEJPZ-UHFFFAOYSA-N 472.744 5.135 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1cccc2ccccc12 8832012 OOBKATJRQCNTQE-UHFFFAOYSA-N 450.538 7.097 0 40 JKAB Cn1c(C[S@@](=O)Cc2c(Cl)cccc2Cl)nnc1SCc1c(F)cccc1Cl 8855278 QJXDTWFCDVTAHB-MUUNZHRXSA-N 478.829 5.656 0 40 JKAB O=C(C[C@H](NC(=O)C(F)(F)F)c1ccc(Cl)cc1)Nc1cccc(-c2cn3ccccc3n2)c1 8857267 KASLOVBYQNWTCJ-IBGZPJMESA-N 486.881 5.403 0 40 JKAB Cc1ccc(C)c(C(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3C)cc2)c1 8861788 JOBVTGZCOAHIKP-UHFFFAOYSA-N 459.542 5.939 0 40 JKAB CCOc1c(Cl)cc(C(=O)N(Cc2ccc(Cl)cc2Cl)C[C@@H]2CCCO2)cc1Cl 8869915 ZRWBDFDHVWDELT-INIZCTEOSA-N 477.215 6.520 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2C=Cc3c(ccc4ccccc34)N12 9013709 GYQNRUGZXLYVIO-HPQIJTKRSA-N 470.528 5.113 0 40 JKAB COc1ccccc1[C@@]1(CCN(Cc2ccc(OC(C)C)cc2)C(C)=O)CCO[C@H](C(C)C)C1 9033820 HKEUVLPVMBDBJT-VMPREFPWSA-N 467.650 5.994 0 40 JKAB biogenic CCCCc1ccc(Nc2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)cc1 9187001 JYAWTWKPNKQODA-UHFFFAOYSA-N 460.625 7.690 0 40 JKAB CSc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 9209612 FWSSNOVLBOPZSD-FQEVSTJZSA-N 498.029 5.968 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1Cl 9237219 PRFRMFFEULGYOU-RTWAWAEBSA-N 495.967 5.144 0 40 JKAB CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccc(C)cc1 9295337 RRZZPDIXYISTBN-LOSJGSFVSA-N 485.613 5.126 0 40 JKAB Cc1ccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9301431 ZDKKUUHBMUXPHQ-GMAHTHKFSA-N 498.218 6.762 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(Br)cc1 9346410 GDADASWZLNVTFG-UHFFFAOYSA-N 488.798 5.271 0 40 JKAB Cc1ccccc1/C=C/c1nc2ccc(I)cc2c(=O)n1CCc1ccccc1 9428472 AYUNSWXCRUJXFM-SDNWHVSQSA-N 492.360 5.723 0 40 JKAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2c(C)cc(C)cc2Cl)ccc1OC 9440828 LZTULXJRNBVVNE-UHFFFAOYSA-N 487.021 5.429 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1 9463790 NHKOYVRFDDQXLU-SANMLTNESA-N 464.594 6.401 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCCCC2)c1 9671459 JXZMSCCQPGWATN-UHFFFAOYSA-N 477.611 5.390 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(O)c2)N(c2ccc(Br)cc2)C3=O)cc1 9679074 NUQCQGVVCONSSV-HSZRJFAPSA-N 476.330 5.303 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)cc1 9805955 JWOSHOXHENREDV-UHFFFAOYSA-N 456.380 6.356 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)c(C)cc4o3)c2)cc1 9892118 QFTOWQVXYVBBAA-SFHVURJKSA-N 473.598 6.416 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 9892130 RLOKLEBWDNAROY-UHFFFAOYSA-N 451.935 5.592 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccccc1F 9906499 COUJBYUEJJJZQN-UHFFFAOYSA-N 470.323 5.523 0 40 JKAB CCOc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F 9906863 JGWYFWYOALBRHD-SANMLTNESA-N 499.546 5.323 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9957057 YEGXKLGBLVIHDU-OAHLLOKOSA-N 496.595 5.058 0 40 JKAB NC1=N[C@H](c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)n2c(nc3ccccc32)N1 10059078 KKRHQNSGMQFWRG-IZLXSDGUSA-N 483.579 5.679 0 40 JKAB O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc(Br)s1 10059195 GZQOCZNKZIPGGH-JOCHJYFZSA-N 490.806 5.214 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)ccc1OCc1ccccc1 10059398 NAEDPYYTCYMCFF-KBMIEXCESA-N 476.642 6.916 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)c1cccc(Cl)c1Cl 10334640 DMRGOKSBDZDYTE-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB CC[C@H](C(=O)Nc1c(C(=O)Nc2ccc(OC)cc2OC)oc2ccccc12)c1ccccc1 11758414 DCSWEXCFXZLGBZ-IBGZPJMESA-N 458.514 5.835 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 12374383 XRMFYYSQMXKGET-UHFFFAOYSA-N 463.584 5.000 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccccc2OC)cc1 12473890 OACFEFAKLAAZAE-UHFFFAOYSA-N 479.005 5.890 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2Cl)C(=O)c2ccco2)c1 12479125 ADLNRHHDLWVDJX-VWLOTQADSA-N 480.992 5.774 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)s2)cc1 12557426 JTQRKQODCXDUOC-HNNXBMFYSA-N 497.671 5.398 0 40 JKAB Brc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(-c5ccccc5)cc4)=NN32)cc1 12559120 PUBUEKSACBIQNN-XCZPVHLTSA-N 481.393 7.358 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C/c1cccc(C(F)(F)F)c1)CN(Cc1ccccc1)C2 12566662 UMHGBBVFMLIPFE-DEDYPNTBSA-N 474.482 6.508 0 40 JKAB O=C(Nc1ccn(-c2ccccc2)n1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 12600327 PBXZLMMGJYMUPT-UHFFFAOYSA-N 469.342 6.102 0 40 JKAB Cc1sc2nc(CS[C@@H](C)C(=O)N[C@H](C)c3ccc(Cl)cc3Cl)[nH]c(=O)c2c1C 12775033 QNKDRQGWNRVCSF-PWSUYJOCSA-N 470.447 5.407 0 40 JKAB CCOc1ccc([C@H]2CN3C(=O)c4c(ccc(OC)c4OC)[C@H]3c3[nH]c4ccccc4c32)cc1OC 12881707 APDXECHAEWISLU-WINIVTDRSA-N 484.552 5.283 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)N(c1ccccc1)C1CCCCC1 13040497 FLHRQRKJIHJCQT-DEOSSOPVSA-N 494.636 5.721 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13064828 QTFCIJJYRYMHEW-HHHXNRCGSA-N 484.648 5.443 0 40 JKAB CCc1ccc2nc(-c3ccccc3)nc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)c2c1 13084699 ZFBJDNAGINYTRO-UHFFFAOYSA-N 457.643 6.036 0 40 JKAB Cc1ccc(CN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1 13497358 POHAKKUOPAMXST-DEOSSOPVSA-N 450.604 5.791 0 40 JKAB O=C(Nc1c(Br)cc(F)cc1Br)c1cc2nccc(-c3cccs3)n2n1 13643917 BVUNHMRDPQAJKU-UHFFFAOYSA-N 496.159 5.374 0 40 JKAB Cc1ccc(C(=O)Oc2ccc([C@H]3Oc4ccccc4[C@H]4CC(c5ccc(Cl)cc5)=NN43)cc2)cc1 13810202 DWJNTUBOYKKMCY-XRKRLSELSA-N 494.978 7.110 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cc2cccc(OC)c2o1 13880400 VJDKMUHQXQPEFJ-UHFFFAOYSA-N 472.954 5.113 0 40 JKAB O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13964940 GEXNFSYXJLTOKZ-UHFFFAOYSA-N 483.615 6.449 0 40 JKAB Cn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1Cl 14069957 UNTRCTYDIMZRGF-UHFFFAOYSA-N 496.634 6.480 0 40 JKAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 14117468 XKEGJVKMASKOEJ-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 14154060 JPJPMMDQQGEJRQ-AWNIVKPZSA-N 494.922 6.120 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCC(C)CC2)c(Cl)c1 14271877 QOSPAVKZLYDCRF-UHFFFAOYSA-N 468.022 5.865 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 14272192 PUXSHTOTYGIEOZ-UHFFFAOYSA-N 460.961 7.213 0 40 JKAB CC(C)C(=O)NC(=S)Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 14274688 VJZHWTLXNVNNEF-UHFFFAOYSA-N 499.761 5.222 0 40 JKAB CCOc1ccc2oc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)c2c1 14356938 DDYLPZBGLMKAKM-UHFFFAOYSA-N 454.570 5.687 0 40 JKAB CCc1cccc2c(C(=O)CSc3nc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)[nH]3)c[nH]c12 14357393 APQHCGHOYYVAPC-UHFFFAOYSA-N 465.622 7.379 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccccc1SC(F)F 14773177 BHRQSYNAGZXDSM-VAWYXSNFSA-N 475.492 5.138 0 40 JKAB COc1ccc(-c2nnc(SCc3nc4ccccc4n3C(F)F)n2-c2ccc(C)cc2)cc1 14902463 DZTHQIOOZYZXKP-UHFFFAOYSA-N 477.540 6.288 0 40 JKAB Brc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)c2)cc1 14922298 FSGNKMBWPXSIJJ-UHFFFAOYSA-N 486.412 9.152 0 40 JKAB COc1ccc(CNC(=O)c2nc(SCc3cccc(C)c3)ncc2Sc2ccccc2)cc1 15860643 YLTMVLULTAUVEF-UHFFFAOYSA-N 487.650 6.167 0 40 JKAB COc1ccc(/N=c2\scc(CSc3nc4ccccc4o3)n2Cc2ccccc2)cc1 15978427 UNVRDWNOVGAQSF-LCUIJRPUSA-N 459.596 6.272 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)C(=O)c1c(-c2ccc(Cl)cc2)nc2sccn12 15981921 UIUODVSGEPWMHH-UHFFFAOYSA-N 450.734 5.844 0 40 JKAB COc1cc(CNC2CCCCCC2)cc(Br)c1OCc1ccccc1Cl 16195751 JRBGHWFAHGEHBL-UHFFFAOYSA-N 452.820 6.503 0 40 JKAB C[C@H]1C[C@@H](C)CN([C@@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C1 16689805 AZUBLUCUVBKMRJ-JCGVRSQUSA-N 477.417 6.131 0 40 JKAB CCC(=O)N1N=C(c2ccc(Cl)cc2)Sc2c1nc(-c1ccc(C)cc1)n2C(=O)CC 16777564 VCGWWXAZUKBNJJ-UHFFFAOYSA-N 452.967 5.773 0 40 JKAB COc1ccc(NC(=O)CN(C(=O)C[C@@H]2[C@@H](c3c(C)[nH]c4ccccc34)C2(C)C)C2CC2)c(OC)c1 16949572 RUURCYOOKNHITA-PIKZIKFNSA-N 489.616 5.253 0 40 JKAB COc1ccccc1N(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1ccccc1Br 17195981 YNQNVSSTUOXTDG-UHFFFAOYSA-N 477.358 5.455 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1cccc(Cl)c1 17888563 MJOIKRDLSPNTGC-DSNGMDLFSA-N 454.913 5.544 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc(C2SCCCS2)cc1 18119503 DIXJQSFBXZGLLV-UHFFFAOYSA-N 456.614 5.702 0 40 JKAB CC(=O)c1ccc(NC(=S)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 18141559 HSXVVTORFWMXAL-UHFFFAOYSA-N 465.569 5.271 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N1CN(CCc2ccccc2)CN=C1Nc1nc2ccccc2o1 19320824 XVEZYKBMVBBKLQ-UHFFFAOYSA-N 474.952 5.257 0 40 JKAB COc1cccc(OCc2nnc(SCc3nnc(-c4ccc(C(C)(C)C)cc4)o3)o2)c1 19928609 OCDZGAYDHZLAHM-UHFFFAOYSA-N 452.536 5.297 0 40 JKAB CCCCN(CCCC)c1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20029592 UYVAXYSBILFBSH-UHFFFAOYSA-N 467.683 6.098 0 40 JKAB CCOc1ccc(-c2nnc(S[C@@H](C)c3nnc(-c4ccccc4)o3)n2-c2ccccc2F)cc1 20066735 ZXJOXGRXTHAHLP-KRWDZBQOSA-N 487.560 6.375 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3)cc2Cl)cc1 20104710 HHQDBVFALLBGJJ-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 20111037 FTCWTQYKVMDKMK-XMMPIXPASA-N 471.022 5.420 0 40 JKAB Cc1cccc(N2CCN([C@@H](c3ccccc3)c3nnc(-c4ccccc4Cl)o3)CC2)c1C 20178519 FSUHPPHBDIYWKA-VWLOTQADSA-N 458.993 5.918 0 40 JKAB Cc1cc(C)c(NC(=O)Cn2cc(-c3nc(-c4cccc(F)c4)no3)c(=O)c3ccc(C)nc32)c(C)c1 21655074 PEZCZNDBZVIDRH-UHFFFAOYSA-N 497.530 5.125 0 40 JKAB CC[C@@H](C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22255944 GGVCXRVQGSHMTB-CTNGQTDRSA-N 467.013 5.742 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(C)c1 22304611 DWQWBWWXEQYIMB-LJQANCHMSA-N 456.995 5.030 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22430235 QHBXZNRZZHQGDD-MHZLTWQESA-N 494.657 5.411 0 40 JKAB CCOc1ccc(-c2nc3ccc(Cl)cc3c(-c3ccccc3)c2CC(=O)O)cc1OCC 22460308 MUAUDQVKLSVJET-UHFFFAOYSA-N 461.945 6.647 0 40 JKAB CCOC(=O)C1=C(C)N[C@H]2S/C(=C\c3ccsc3)C(=O)N2[C@H]1c1ccc(C(C)C)cc1 22536662 SSPRVRFAHMGCRP-MMEFPTODSA-N 454.617 5.253 0 40 JKAB CCc1nnc2sc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3)nn12 22748187 HNCALUZXTIOIFJ-ACCUITESSA-N 489.988 6.289 0 40 JKAB Cc1ccc(C)c(NC(=S)N[C@H](C)[C@H](c2cccs2)N2CCN(c3ccccc3F)CC2)c1 23182418 DBKTWQBLMJHZQA-CJFMBICVSA-N 482.694 5.742 0 40 JKAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCCC[C@@H]1c1nc2ccccc2s1 23856011 JZDNGFBFLINDFP-HSZRJFAPSA-N 482.609 5.276 0 40 JKAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(Cl)c(C(F)(F)F)c1 24607750 LAHSGUOUCMQKML-UHFFFAOYSA-N 484.858 5.312 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@H](Nc2cccc(C(F)(F)F)c2)c2cccnc2)c1C 26770929 HHGBQCGGUODOIG-HSZRJFAPSA-N 481.543 7.233 0 40 JKAB Cc1ccccc1OCc1nnc(S[C@H](C)c2nc(-c3ccco3)no2)n1-c1ccccc1 29739361 XRLZQKGOKLKOLP-QGZVFWFLSA-N 459.531 5.651 0 40 JKAB COc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1C 29826264 TYWXOFMAZZQQGT-INIZCTEOSA-N 479.993 5.419 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3c(s2)CCCC3)c(OC)c1 30765773 PJUYJQDULFEOGJ-UHFFFAOYSA-N 460.559 5.144 0 40 JKAB O=c1[nH]c(SCc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)nc2ccccc12 32911008 IVOXGPBOFUNOHJ-JOCHJYFZSA-N 481.371 5.586 0 40 JKAB C=Cc1ccc(CSc2nc3cc(C(=O)N(CC)CC)ccc3c(=O)n2-c2cccc(OC)c2)cc1 33078105 NIEIBVKLRVBHBZ-UHFFFAOYSA-N 499.636 5.812 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3)nc2c1 33408304 CYTZQAMRBYMIFM-UHFFFAOYSA-N 495.604 7.061 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OCC 34781935 JCAYUZLJRJZSDF-HAHDFKILSA-N 482.602 5.556 0 40 JKAB CCCC/N=C1\S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1CCCC 35041979 WBSJTPXUUMTVPQ-WELATPIXSA-N 461.425 6.582 0 40 JKAB COc1ccc(CCn2cnc3c4cc(F)ccc4n(Cc4ccc(Cl)cc4)c3c2=O)cc1OC 35400390 KLEKGCWLIOXTDM-UHFFFAOYSA-N 491.950 5.452 0 40 JKAB CCOC(=O)c1cc2c(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)sc2n(CC)c1=O 39387261 OXUFCDOLXKRRBQ-UHFFFAOYSA-N 465.958 5.811 0 40 JKAB Cc1ccc2[nH]cc(CCn3ccc4c(cnc5c(-c6ccc(F)cc6)c(C)nn54)c3=O)c2c1 40396983 BTBVRGPNZLCKJR-UHFFFAOYSA-N 451.505 5.191 0 40 JKAB CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](OC(C)=O)CC(=O)O3)[C@@H]21 44699355 OHVWRJDVJRNCPE-ARJUMKKUSA-N 460.611 5.156 0 40 JKAB in-vitro O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(/C=C/c2ccccc2)CC1 55057255 BTLGRWUFHXDXGT-ZRDIBKRKSA-N 454.961 5.379 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)cc4OC)cc3)nc2c1 57313061 NBRPOVBORBMYIG-UHFFFAOYSA-N 461.543 5.201 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nc2ccsc2c1=O 57426441 DMRBQDNQVVULOT-UHFFFAOYSA-N 466.426 5.060 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642317 LDZFDUPXHSPJNN-DEOSSOPVSA-N 472.637 5.348 0 40 JKAB C[C@@H]([C@H]1CCC[C@H]1P(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)C1CCCCC1 60272562 VAKUBZPCPZFIHT-WXKJZWBCSA-N 490.737 10.838 0 40 JKAB CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn([C@@H](C)OCC)n2)cc1 65740878 SIUCBZKBNAMBCG-GOSISDBHSA-N 493.011 5.615 0 40 JKAB in-vitro O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1ccc(F)c(Cl)c1 67689532 BDQKZJXGNOELQU-UHFFFAOYSA-N 473.982 5.224 0 40 JKAB Cc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3cn(-c4ccccc4)nc3-c3ccsc3)C2)cc1 69375106 LLSQEVRNGRNLQO-HSZRJFAPSA-N 462.600 5.020 0 40 JKAB Clc1ccc(I)cc1-c1nn2c(-c3cc4ccccc4o3)nnc2s1 96193801 GHNCGJLUFQIATJ-UHFFFAOYSA-N 478.702 5.524 0 40 JKAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 100123877 VAWKIFVVJANQRK-VSKRKVRLSA-N 469.324 5.053 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ccccc3N2C(C)=O)cc1 100429499 CTRNPAUTZKSNIQ-URAOTHONSA-N 498.579 6.282 0 40 JKAB CC(C)COC(=O)c1ccc(NC(=O)[C@@]23CC[C@](C)(c4nc5ccccc5nc42)C3(C)C)cc1 100920252 MSCKIBAFIZVYJR-VSGBNLITSA-N 457.574 5.410 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)CC(C)C)[C@@H](c4ccc(F)cc4)C3=C(O)C2)cc1 101439116 CSXQOSJXANIMDW-UVDDSOTQSA-N 498.598 7.431 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccncc4)Oc4c(Br)cc(Br)cc4[C@H]3C2)cc1 102723674 NBBMDZCTBXEDIO-IRLDBZIGSA-N 499.206 6.157 0 40 JKAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@H]1C=C[C@@H]3[C@@]34C=Cc5ccc6ccccc6c5[C@@]13C=C4)C2 104293822 KUNXNOHNGRYAIH-YWABCXRPSA-N 489.619 5.539 0 40 JKAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NC(c5ccccc5)c5ccccc5)(C4)C2)C3)c(F)c1 104606542 YMXURYJPZCKMRN-ALENZOTFSA-N 469.600 6.578 0 40 JKAB COc1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN23)c1OC 106938225 HIPDXYHXFVSSRR-YKSBVNFPSA-N 465.347 5.709 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 107647169 QSNGIQOWXZMVNU-UHFFFAOYSA-N 466.647 5.176 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C2CCCCC2)cc1Cl 107976464 SIKBVJKSLPERRF-UHFFFAOYSA-N 485.433 5.273 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 205665479 PMIYCXOYTUDIJT-NUGSKGIGSA-N 497.931 6.023 0 40 JKAB Cc1ccc([C@@H](NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c2ccccc2)cc1 216245413 IFXTYHFNTNDENR-SBUREZEXSA-N 491.440 5.362 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 222630189 JNHBRVFZJPWTBY-SANMLTNESA-N 481.011 5.434 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)c3ccccc3n2)cc1 222630710 JPFYUXKSFYCYQP-UHFFFAOYSA-N 456.851 6.835 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 222710980 PBXAXQYNGUAORQ-AREMUKBSSA-N 497.466 5.948 0 40 JKAB O=C(NCc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 222784576 OFHPWTYLDZLRPW-HXUWFJFHSA-N 491.440 5.005 0 40 JKAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223363193 QKZGKJIWBYJDIF-AOMKIAJQSA-N 499.048 5.342 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 223373603 AUHBOKYQLWKEPR-UFHPHHKVSA-N 488.697 5.783 0 40 JKAB COc1cc(C)c(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c(C)c1 223418131 HSGVNAOXQKALKP-UHFFFAOYSA-N 451.588 5.641 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 223493372 YEMCWFBVGHIICI-LJQANCHMSA-N 469.384 5.233 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)NC(C)(C)C)cc1 223529378 MRIQUVCJSXNAGZ-QFIPXVFZSA-N 479.448 5.657 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 223844181 WCAWRYLTLQWRFM-HSZRJFAPSA-N 493.475 6.021 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 223948637 QSXPNDXDJYDFDP-HSZRJFAPSA-N 495.060 5.445 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1 223995105 QSAXBOQGYFGWMC-LOSJGSFVSA-N 459.619 5.524 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n(-c2ccccc2)c1C 224035212 IMLDILFRBRQAQF-KAYWLYCHSA-N 482.609 5.703 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 224050384 WLEPKPBWWYDZBA-SANMLTNESA-N 463.021 5.357 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 224054952 HABQSFIJCZHMAF-LJAQVGFWSA-N 494.635 5.693 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1ccc(-c2ccccc2)cc1 224217485 ACBVPVKLGGPUTQ-UHFFFAOYSA-N 478.375 7.500 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 224243035 OXAIDGXKWPIIIY-RUZDIDTESA-N 452.664 5.403 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)o1 224288068 RSAMFUYAGFKODR-UIOOFZCWSA-N 483.593 5.922 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224315013 OVHSSKASHPRGBU-SANMLTNESA-N 477.048 5.746 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1CSc1ccc(Cl)cc1 224349074 LGVHLWYHQXXGDL-UHFFFAOYSA-N 480.786 6.795 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2ccccn2)N1c1ccc(Br)cc1 224508404 WWMBCHNIKYITHN-DHIUTWEWSA-N 490.430 5.266 0 40 JKAB Fc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Br)cc3)o2)cc1 224509190 LLIQLSMIGXOGCD-DHIUTWEWSA-N 494.389 6.420 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224551101 VZEBVMRLKYGJEB-KAYWLYCHSA-N 468.626 5.983 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 224668711 GXGRPFUQSXADLY-HSZRJFAPSA-N 461.071 5.710 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224707569 QZOPZZXHQSFEED-IBGZPJMESA-N 491.072 5.887 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)ccc1Cl 224780742 GVWKWLUXVJMDIC-GOSISDBHSA-N 477.432 5.547 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224784305 BBCCVWCDTCMSGE-GDLZYMKVSA-N 468.641 5.545 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)c(OC)c1 224814755 MQQCFZAEKMKBGR-JWQCQUIFSA-N 474.561 5.206 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224840551 BHZHTXYTYBYQLM-FQEVSTJZSA-N 454.586 5.194 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224843432 WHHYUOYXQQQZTA-MUUNZHRXSA-N 484.640 5.381 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1 224881822 LHWPGJSJVRUOPT-INIZCTEOSA-N 483.461 5.179 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2cccc(OC(C)C)c2)S(C)(=O)=O)cc1 224911166 KPWXMYJFTUHNFY-NRFANRHFSA-N 474.667 5.386 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 225131260 FLAPJQPQPKXMPI-RUZDIDTESA-N 487.109 6.387 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 225157110 BHIILVKJASWGJW-QFIPXVFZSA-N 460.977 5.114 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 225222356 RSWWEARPAKOCTE-HXUWFJFHSA-N 499.493 5.810 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 225242480 YGHRLBAIFDLHHO-RUZDIDTESA-N 489.487 6.409 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 225272709 SPYOQRZYTXMCBR-PKOBYXMFSA-N 479.448 5.629 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 225304907 QNZQIMWUWAISDM-MJGOQNOKSA-N 479.448 5.629 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(OC)cc1 225365266 VZFRFSBOOXHEOE-MUUNZHRXSA-N 472.629 5.103 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 225374990 AMWKYCPFNMYTEM-MUUNZHRXSA-N 462.678 6.041 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225582627 OHBDNRXLQZGFMY-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 225695254 DIBDDGQSBDTLDO-SPLOXXLWSA-N 487.830 6.051 0 40 JKAB CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1C(=O)OCC 225766804 RQXRBIYFSUCCRK-UHFFFAOYSA-N 478.416 6.800 0 40 JKAB Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225983951 ODAMMAOWRBQWRH-WOJBJXKFSA-N 451.684 5.456 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1 245241670 MJBQTEXHCHEOMD-YTMVLYRLSA-N 494.978 7.110 0 40 JKAB CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O 245377601 NJVHLJAPSJFFSB-HLSMVLCLSA-N 454.695 6.972 0 40 JKAB Cc1ncsc1-c1ncccc1C(=O)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257204355 AUDMFEULDRSHHB-GOSISDBHSA-N 462.550 5.251 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC4(CC3)CC(=O)NC[C@@H]4c3ccc(F)cc3)CCCCC2)cc1 257217715 DAHCVTJWWRBLJL-RUZDIDTESA-N 462.609 5.249 0 40 JKAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4ccnc(Cc5ccccc5)c4)C3)o2)cc1 257330010 XMKAMXAXGONDQN-XMMPIXPASA-N 467.569 5.280 0 40 JKAB C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)c1cc(-c2ccccc2Cl)no1 257330689 XPMUABHWBAFVIS-RUNJBCJTSA-N 476.020 5.742 0 40 JKAB COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]12C 257348765 IQSIHGTXMZKONQ-DMHRZVOGSA-N 490.681 5.708 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccc(F)cc1 257364948 XTGNFOGZPHLJRN-OJGJIAOSSA-N 482.617 7.965 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3OC)c(Br)c2)cc1 408554460 DZSHNRGEUVGRPF-UHFFFAOYSA-N 471.351 5.096 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1cccc(F)c1 408556954 LEGOJMYUQSQOSL-XMMPIXPASA-N 492.399 6.889 0 40 JKAB O=C1CS[C@@H](c2c(OCc3ccccc3F)ccc3ccccc23)N1c1ccc(Cl)cc1 408559444 VNTITYSTYYIKNO-SANMLTNESA-N 463.961 6.990 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408601726 GSILTVRBTLMKHV-VWLOTQADSA-N 472.566 5.007 0 40 JKAB O=C(COC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1)c1ccc(Br)cc1 408620128 KMIWXCCJVWRDCI-UHFFFAOYSA-N 454.103 6.056 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NC(c1ccccc1)c1ccccc1 408630874 XKGZNNBABKVJHZ-UHFFFAOYSA-N 491.012 5.441 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(F)cc4)CC3=O)cc2)cc1 408637156 GERPNEUJMLVEGH-FQEVSTJZSA-N 489.543 5.695 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4cc(C)ccc4C(C)C)cc3)C2)cc1 408637491 LEWWNDSGZVMFOF-ISKFKSNPSA-N 499.607 6.387 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccccc2)cc1C 408697108 HMCMTAOQGTUUMW-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB O=C(c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)N(Cc1ccccc1)Cc1ccccc1 408701179 SXAHGCYYLWZJKR-UHFFFAOYSA-N 497.060 5.747 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1 408750755 RIRLVBWYLCFJEH-UHFFFAOYSA-N 491.594 5.594 0 40 JKAB O=C(COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)cc1)Nc1ccccc1 408999476 CZGGUCMRIILXSC-UHFFFAOYSA-N 459.571 5.740 0 40 JKAB CCCCOc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)C(=O)O2)cc1 409005825 WSCIULYZGDDXPK-MFKUBSTISA-N 496.390 7.096 0 40 JKAB CCOc1cc(OCC)c(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1Br 409055588 ZQFDNYHQNNRHBG-MOSHPQCFSA-N 492.391 5.362 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 409063026 FSEUILXLSQSSRD-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1ccc(Cl)cc1 409118283 OSQNOSGBXCBNOM-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 409148536 ZFWMUUADRYKSKR-MUUNZHRXSA-N 452.579 5.909 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2cccc(Cl)c2)cc1 409171888 COIUVKIOPLCEJP-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1cccc(F)c1 409174826 VTVBKFNFRJVZKT-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2c(F)cccc2Cl)cc1 409180944 VIVHGMMIYJNSRT-HHHXNRCGSA-N 456.948 7.153 0 40 JKAB Cc1cc(I)cc(C)c1NC(=O)CSc1nc2ccccc2s1 409181359 BFYXLNXDDHKCTP-UHFFFAOYSA-N 454.358 5.249 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409200550 MMXYGJQJUKQDKD-LPYMAVHISA-N 497.378 6.064 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccc(Cl)cc2)C1=O)Nc1ccccc1Cl 409231779 MEQFGWZZMAALAB-XDHOZWIPSA-N 472.353 5.459 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc23)C1=O 409233330 UYUXGWKFCBJQRV-HYARGMPZSA-N 482.399 6.628 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3cc(C)ccc3C)cc2Br)c1 409256526 LTVOKQCVKMGKLV-UHFFFAOYSA-N 453.380 6.004 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(C(C)(C)C)cc3)[C@@](O)(C(F)(F)F)[C@H]2C1 409353092 GMMGLDCWANPOHQ-VUMVONDWSA-N 468.560 5.665 0 40 JKAB Cc1cc(C)c(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 409386161 DFUOHXYOLNOLIT-UHFFFAOYSA-N 474.985 5.234 0 40 JKAB Cc1cc(Nc2ncc(C)s2)nc(CC2CCN(C(=O)c3cccc(Cl)c3F)CC2)n1 585263665 YZVYLKCVMSGJNO-UHFFFAOYSA-N 459.978 5.181 0 40 JKAB COCCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1 643573738 LNNVAQAUXFYZTL-UHFFFAOYSA-N 482.640 5.078 0 40 JKAB O=C(N1CCC[C@H](c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1)C1(c2ccccc2)CC1 2037845704 HAMOCJMKEDXFMN-IBGZPJMESA-N 456.977 5.488 0 40 JKAB O=C(CSc1nnc(CNc2ccccc2Cl)n1-c1ccccc1)Nc1cccc(Cl)c1 869015 SOJBZJBMGCJOIJ-UHFFFAOYSA-N 484.412 5.917 0 40 JKAB O=C(Nc1ccc2nc(Cc3ccccc3)n(Cc3cccc(Cl)c3)c(=O)c2c1)c1cccs1 930758 QPGLFFIEWQEKJW-UHFFFAOYSA-N 485.996 6.003 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2O)n1CCc1ccccc1 1223691 VQAXLVZQRDHRNT-UHFFFAOYSA-N 495.004 5.286 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCC3)c3ccccc3)cc12 1339708 KIUYZJKQSLWPTI-UHFFFAOYSA-N 458.587 5.101 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@H](c2cccs2)N(c2ccc(Br)cc2)C3=O)cc1 1404738 GWVVSXLNUPXCJQ-QFIPXVFZSA-N 480.387 6.049 0 40 JKAB aggregator Cc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc2Br)c(C)c1 1507863 MWOAWOYKNSGARS-UHFFFAOYSA-N 477.358 5.009 0 40 JKAB CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1Nc1ccc(N2CCC(C)CC2)cc1 1809206 XTOHFMOHUASCKJ-UHFFFAOYSA-N 457.496 6.410 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(=O)OC)C1 2086555 QSUWOHGMLABNHE-OAHLLOKOSA-N 476.623 6.579 0 40 JKAB COc1cc([C@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)ccc1OCc1ccc(Cl)cc1 2095111 WQLLNCUUWGGKHE-ZJSXRUAMSA-N 462.933 5.097 0 40 JKAB biogenic C[C@@H](c1ccccc1)n1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 2198544 NGIQONIWBGFGLB-HNNXBMFYSA-N 462.962 5.262 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccc(F)cc1 2231953 MWYSPPNMUWDBIL-JOCHJYFZSA-N 481.980 5.053 0 40 JKAB CCCCSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2276996 MPUKCTWQHYVYIY-UHFFFAOYSA-N 484.669 6.257 0 40 JKAB COc1ccc(OC)c([C@@H](Nc2ccccc2)[P@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)c1 2398463 PWAITVJOGPNWHN-NDOVKIIASA-N 482.561 6.157 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1F 2449331 VCBRKKVXZCPMKT-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1 2449528 SNNAPQUJMUCMIL-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccccc2Cl)cc1 2454485 WACQSTYNBCGSHR-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccc(Cl)cc3)c2=O)CCCCC4)cc1 2686485 WDLUDKLKCBGJOW-UHFFFAOYSA-N 481.017 5.583 0 40 JKAB O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N(C1CCCCC1)C1CCCCC1 2736678 VKEDJIXDDWBQQU-UHFFFAOYSA-N 491.473 7.772 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccsc3c(=O)n2-c2ccc(Br)cc2)cc1 2925158 RMOSPJMMGLKEAO-UHFFFAOYSA-N 485.472 6.800 0 40 JKAB CCCN(CCC)C(=S)Oc1ccc(C(=O)Nc2ccc(I)cc2)cc1 3112314 JQOYIHUELDOKHU-UHFFFAOYSA-N 482.387 5.329 0 40 JKAB Cc1nn(CCc2nc(-c3ccccc3)cs2)c2nc(-c3cccs3)cc(C(F)(F)F)c12 3211955 XTWFGETUZKHXRL-UHFFFAOYSA-N 470.545 6.853 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2C(F)(F)F)c1 3216059 GROIHZPHKXSRQD-UHFFFAOYSA-N 468.884 5.436 0 40 JKAB C[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3250854 KZCVSHPTAQZLMX-KAQJVSAMSA-N 486.829 6.881 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 3297535 ISLLYEHGBIRLSB-UHFFFAOYSA-N 455.539 5.475 0 40 JKAB CCCCc1ccc2nc(NC(=O)[C@@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(C)C)sc2c1 3362681 FQZRCOQRDLWOTK-QHCPKHFHSA-N 465.663 6.330 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)Sc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1C 3457300 ITDWCPSKGAVFBF-QGZVFWFLSA-N 460.624 5.916 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CN[C@@H](C)c3ccccc3)cc12 3655848 MUURBTVDBPJICR-OFVILXPXSA-N 486.612 5.515 0 40 JKAB CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2C1 3947452 MIJYXULNPSFWEK-BOIKRYTPSA-N 456.711 7.234 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCCc4ccccc43)cc2c1 6178042 RGCSJWMLCHZGDA-AREMUKBSSA-N 468.605 5.179 0 40 JKAB O=C(NC1CCCCC1)N(CCN(Cc1ccccc1)C(=O)NC1CCCCC1)Cc1ccccc1 8442662 WXIRJBBPTOADQH-UHFFFAOYSA-N 490.692 6.075 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccccc1Cl 8453253 JMPXMGRZPFATID-WZONZLPQSA-N 470.787 7.202 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1 8733547 KEPQDDHQUWHJAQ-UHFFFAOYSA-N 488.434 7.195 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1F)c1ccc(F)cc1 8810884 ZWWWWQWDNZTNSX-UHFFFAOYSA-N 492.547 5.608 0 40 JKAB COc1c(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc2ccccc2c1Br 8831942 DFWPOKBTPSPWCE-UHFFFAOYSA-N 473.326 6.671 0 40 JKAB Cc1ccccc1NC(=O)[C@@]1(/C=C/c2ccccc2)CC(=O)N1c1ccc(Br)cc1 8876695 BZEHVOILKJCLGX-KVACCUTFSA-N 461.359 5.585 0 40 JKAB biogenic COC(=O)c1c(NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)sc2c1CCCC2 8917431 RIBAIANSNYDGOD-UHFFFAOYSA-N 460.530 6.020 0 40 JKAB C[C@@H]1c2cc3c(cc2CCN1CC(=O)N1c2ccccc2Sc2ccccc21)OCCCO3 8995461 HCTXRUFPAOJTNA-GOSISDBHSA-N 458.583 5.597 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)c1 9015757 HTUHVUMLRVTLQZ-UHFFFAOYSA-N 489.553 5.219 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 9087305 MAWVFFALUMXHNN-UHFFFAOYSA-N 493.036 5.560 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nn(-c3ccc(C)cc3)ccc2=O)cc1 9205940 GORAJHMOPWZHCW-UHFFFAOYSA-N 463.493 5.079 0 40 JKAB CCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(C(=O)OC)cc3)c3ccccc23)cc1 9273083 QYEGIFLCBJVZAJ-UHFFFAOYSA-N 484.556 5.074 0 40 JKAB CCOC(=O)[C@H]1CCCN(C(=O)CCc2c(C)c3cc4c(-c5ccccc5)coc4cc3oc2=O)C1 9302610 POZSCQPEQUFERQ-FQEVSTJZSA-N 487.552 5.249 0 40 JKAB CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1ccccc1Cl 9306235 HSKZFSBLBYGQCL-UHFFFAOYSA-N 498.823 5.170 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nnc2-c2cccc(C)c2)cc1 9309512 BRHZPOSIIUPMNK-UHFFFAOYSA-N 474.586 5.381 0 40 JKAB O=C(c1ccc(F)cc1)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2-c2ccccc2)cc1 9374612 DLVDFHHZIBQZGW-UHFFFAOYSA-N 487.361 8.088 0 40 JKAB Cc1nnc(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)n1C1CCCCC1 9375933 GLLWLNWIJFSHDD-KRWDZBQOSA-N 455.653 5.200 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)cc1 9385835 KFGYSGQBUOYFIM-UHFFFAOYSA-N 481.643 5.385 0 40 JKAB Cc1nnc(NC(=O)CSc2cn(Cc3ccc(Br)cc3)c3ccccc23)s1 9391725 BZXZDKWHUIDJGU-UHFFFAOYSA-N 473.421 5.343 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)o1)Nc1ccccc1C(=O)NCc1ccccc1 9448240 WZPAPASYVMUVFM-UHFFFAOYSA-N 478.961 5.051 0 40 JKAB COc1cccc(C(=O)Nc2c(C(=O)Nc3ccc(F)c(F)c3)oc3ccccc23)c1OC 9518386 ZQNHCIUETSIQMM-UHFFFAOYSA-N 452.413 5.233 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccco4)c3c2N)cc1 9524098 BAWUNDPSTJMJLD-UHFFFAOYSA-N 475.957 6.720 0 40 JKAB CC[C@@H](c1nnc(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1Cc1ccccc1)N(C)C 9596507 SZACUSXZYHMXGG-AVRDEDQJSA-N 461.635 5.492 0 40 JKAB CCOC(=O)c1c([C@H]2COc3ccccc3O2)csc1NC(=O)c1ccc(Br)cc1 9659626 XJCNQFPPAGDSHV-GOSISDBHSA-N 488.359 5.452 0 40 JKAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)c1ccccc1C(F)(F)F 9662977 MSHOWZJHTUWTAU-UHFFFAOYSA-N 495.567 5.123 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C(=O)N(C)C)c2ccccc2)n1-c1ccc(Cl)cc1 9671038 RBOBPPYOPDLHGU-QFIPXVFZSA-N 479.005 5.518 0 40 JKAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)C1=O 9834899 JKDUSSQUSTYACE-GDLZYMKVSA-N 487.575 5.107 0 40 JKAB COc1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1 9892796 DDKYNVROJKWYCM-UHFFFAOYSA-N 483.549 5.549 0 40 JKAB CSc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cccc(C)c2O3)c1 9909055 MMEPLVMASILWGE-UHFFFAOYSA-N 485.634 6.601 0 40 JKAB Cc1ccc(Oc2ccccc2NC(=O)CSc2nc(C)c(C)n2C[C@H]2CCCO2)cc1 10380710 OUEUYGHZCOBORT-OAQYLSRUSA-N 451.592 5.510 0 40 JKAB FC(F)(F)c1cnc(/C=C/c2ccn(-c3ncc(C(F)(F)F)cc3Cl)n2)c(Cl)c1 12338547 MSZVUPHZNBLEOP-OWOJBTEDSA-N 453.173 6.177 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)ccc1C 12541231 SRTXKTXLBIDQQL-FMIVXFBMSA-N 491.396 5.763 0 40 JKAB O=C(/C=C/c1ccc(OC(F)F)cc1)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2 12546247 BPALCPHHNPSLFQ-SDNWHVSQSA-N 465.525 6.424 0 40 JKAB COc1ccc(OC)c(NC(=O)Cn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)c1 12627459 OLMIPSRWRAPKSQ-UHFFFAOYSA-N 486.355 5.578 0 40 JKAB O=C(OCc1csc(COc2ccc(F)cc2)n1)c1ccc(OCc2cscn2)cc1 12896604 BHZJZAFSGYVIND-UHFFFAOYSA-N 456.520 5.254 0 40 JKAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccc(Cl)cc2)C1 12934627 KKMYUFPGPVEDGO-GASCZTMLSA-N 476.429 5.289 0 40 JKAB O=C(NC[C@H](c1cccs1)c1c[nH]c2ccccc12)c1ccc(NC(=O)c2cccs2)cc1 13000899 FEQNUGGHOAZFQE-NRFANRHFSA-N 471.607 6.105 0 40 JKAB CC(=O)Nc1ccc(C)c(NC(=O)CN(C(=O)c2sc3ccccc3c2Cl)C2CCCCC2)c1 13065346 XRBSCELCUFVQTC-UHFFFAOYSA-N 498.048 6.235 0 40 JKAB O=C(c1cc2ccccc2o1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 13147534 VOWLPZUFZXZPAD-GOSISDBHSA-N 483.387 6.145 0 40 JKAB CC1(C)CC2=NN(c3ccccc3)[P@](=O)(N3CCCc4ccccc43)C2=C(N2CCCC2)C1 13303304 QAOOTAJBYSIOCM-MGBGTMOVSA-N 460.562 6.636 0 40 JKAB COc1ccc(-c2c(C)nn3c(C)c(C(=O)Nc4ccc(Oc5ccccc5)cc4)nnc23)cc1 13635836 ASHMRWXZZJNDFV-UHFFFAOYSA-N 465.513 5.461 0 40 JKAB COc1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN12 13768653 CYUVJUMRWHEBGI-OFNKIYASSA-N 469.766 6.353 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OCc5ccccc5)cc4)[C@@H]3C2=O)cc1 13786250 PQWOEEQMSCRUAP-AWCRTANDSA-N 490.559 5.625 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 14154466 SYIFDFOADIGCBK-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc3ccccc3c2)ccc1-c1cc2ccccc2oc1=O 14271386 GURTYTYSZQMOJT-UHFFFAOYSA-N 464.546 6.048 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1 14272024 XZRZMPIRXMHOAV-FMIVXFBMSA-N 467.421 8.045 0 40 JKAB CC1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)CC1 14273127 HZNCKPXQWVYUOK-VQHVLOKHSA-N 455.385 7.142 0 40 JKAB CC(C)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3F)c3ccccc32)cc1 15680838 QFQFFGUUWAHSBL-UHFFFAOYSA-N 464.562 5.516 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)/C=C/c3ccc(Cl)cc3)c2)cc1 15913417 WYHBNZQZKSIVIW-YIXHJXPBSA-N 477.369 5.455 0 40 JKAB CCOc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccc(Cl)cc1Cl 16689141 MAABFFTZROCRGY-UHFFFAOYSA-N 469.412 6.785 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 16693483 PLZAYZLCFFRAFO-UHFFFAOYSA-N 452.576 5.043 0 40 JKAB CCCCN1C(=O)c2oc3cc(C)cc(C)c3c(=O)c2[C@H]1c1cccc(OCc2ccccc2)c1 16753348 ANDKUCCOUVCQLD-HHHXNRCGSA-N 467.565 6.334 0 40 JKAB O=C(Cn1nc(COc2ccc(Cl)cc2Cl)oc1=S)c1ccc(Br)cc1 16769516 QFRDGQQRIUJEHG-UHFFFAOYSA-N 474.163 5.737 0 40 JKAB Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)/C=C\c2ccccc2)C(Cl)(Cl)Cl)c1 16790913 YKEPVTYEJGRNAL-LENZSSGSSA-N 456.826 5.116 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc4ccccc4c3)n2-c2ccccc2)cc1 16807886 UUXBJGWCDWWVIJ-UHFFFAOYSA-N 451.551 6.071 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1 19690534 SHFXUOPTOICLQE-UHFFFAOYSA-N 485.158 6.983 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19936023 RXVUXAYYLKYXKJ-QFIPXVFZSA-N 492.519 5.105 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(Cl)cc3)c(C)c2)cc1C 20022552 BGCUZZSXOLEFFN-LJQANCHMSA-N 487.021 5.322 0 40 JKAB COc1cccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4cc(C)ccc4OC)ccc3s2)c1 20448303 PIPKVTWCSHZJIL-UHFFFAOYSA-N 496.610 5.304 0 40 JKAB Cc1oc2cc(OCCN3C[C@@H](C)O[C@H](C)C3)ccc2c(=O)c1-c1ccc(Br)cc1 20622850 VJFFDXZIRBTMIZ-HZPDHXFCSA-N 472.379 5.019 0 40 JKAB biogenic O=C1C[C@@H](c2ccc(Cl)cc2)Cc2nc3nc(SCc4ccc(Cl)cc4)nn3cc21 20632620 INJGUDDNTHDQIY-HNNXBMFYSA-N 455.370 5.636 0 40 JKAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 21595544 QXZPTTVCBUEEEY-UHFFFAOYSA-N 488.371 5.044 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22535731 MKERJXTTYWDVLT-DEOSSOPVSA-N 478.658 5.297 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 22707768 FVFDXNWOZYIFQK-JOCHJYFZSA-N 471.601 5.180 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1 22746122 KZNCOGZNWGDJPI-UHFFFAOYSA-N 488.396 5.287 0 40 JKAB CSc1ccc(Cl)c(C(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c1 22993252 BICVWMGVCPISSU-UHFFFAOYSA-N 483.398 5.474 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(Cl)cc(Cl)c2)sc2c1CCN(Cc1ccccc1)C2 23153732 VCHUOWDUXIJBPO-UHFFFAOYSA-N 475.397 5.652 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CSc2nnc3c(Cl)cc(Cl)cn23)cs1 26233892 LOPNTYMEIXXVQO-UHFFFAOYSA-N 480.402 5.478 0 40 JKAB CC1CCN(C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=O)c2ccccc2)CC1 27024125 ACGIYEWDNIAJHY-QJOMJCCJSA-N 482.502 5.995 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccccc2Br)sc(C)c1-c1ccc(F)cc1 27698710 UPWMNTLRHTZZGX-UHFFFAOYSA-N 478.339 5.429 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Br)c(C)c3)c(Cl)c2)cc1 30855499 FRMLKIFFGKNWIQ-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB COc1ccc(Cn2c(SCc3nc(-c4ccc(OC)cc4)oc3C)nc3ccccc3c2=O)cc1 32984769 ZPBCBYSLQUJNTN-UHFFFAOYSA-N 499.592 5.718 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cc(C)ccc4C)cc3s2)cc1 33018474 PZKNDRDQOIHDHC-UHFFFAOYSA-N 492.626 6.297 0 40 JKAB Cc1ccc(CSc2nc3cc(C(=O)N4CCCC4)ccc3c(=O)n2-c2ccc(F)cc2)cc1 33077868 ZAIKJYSQUBQYFR-UHFFFAOYSA-N 473.573 5.362 0 40 JKAB Cc1ccc(C)c(N2CCN(c3nccnc3SCC(=O)Nc3ccc(C)c(Cl)c3)CC2)c1 33292879 NMDWLIAUYYXAID-UHFFFAOYSA-N 482.053 5.113 0 40 JKAB CC(=O)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@@H]2[C@@H]1c1ccc(Br)cc1 33571264 VGHDGKDYYQWTKL-NIEGWMDSSA-N 488.223 6.355 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1 33692294 STCPYTVWVKIVMQ-QFIPXVFZSA-N 465.962 5.558 0 40 JKAB COc1cc(/C=C2/SC(=S)N(c3cc(C)ccc3C)C2=O)ccc1OCc1ccccc1Cl 35039596 WJYUEVLTURECFC-ZVHZXABRSA-N 496.053 6.950 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(O)c(-c4nc5ccccc5s4)c3)o2)cc1C 38159853 TZIBBYRQUCMZOX-UHFFFAOYSA-N 499.617 6.673 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCCc1csc2nc(-c3cccc(F)c3)nn12 38669386 ACTQKSVGNDHGRW-UHFFFAOYSA-N 481.940 5.186 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CCOc4ccccc4)c4ccccc34)N(C)C2=S)cc1 39556484 UXGQYCWYKSAMLX-DIBXZPPDSA-N 497.620 5.723 0 40 JKAB O=C(c1ccco1)N1CCC(N2C(=O)[C@H](Oc3cccc(Cl)c3)[C@H]2c2ccc(Cl)s2)CC1 48235783 ALHDPPIGUOHOJX-NHCUHLMSSA-N 491.396 5.284 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 49932082 UIPPODLKCFDRJH-CJRSTVEYSA-N 489.358 5.392 0 40 JKAB Cc1cc(I)ccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1 57313784 WGDSVPMIIMQGLD-FMIVXFBMSA-N 488.350 5.386 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)NCCC1=CCCCC1 57487903 XWNQWGFOPJYUSD-UHFFFAOYSA-N 460.024 5.199 0 40 JKAB CCOc1cc(/C=C/C(=O)OC(C)C)cc(Br)c1OCc1ccccc1Cl 62715586 PSEIJNHPMRYSKX-MDZDMXLPSA-N 453.760 6.045 0 40 JKAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2cccc(C)n2)c(OC)c1 67294692 UXSKOZOGTUUBER-PNHLSOANSA-N 494.345 5.401 0 40 JKAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)c1cccc(C)c1 67689375 FQAAXGWWIYTNCA-UHFFFAOYSA-N 478.017 5.552 0 40 JKAB COc1ccc(CSc2nc3ccsc3c(=O)n2-c2ccc(Br)cc2)cc1 71327544 RNZIZCFCGKGMQE-UHFFFAOYSA-N 459.390 5.511 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCCC2)cs1)c1ccc(F)c(F)c1 72341227 ADHWKWCNQDUBNJ-UHFFFAOYSA-N 481.568 6.200 0 40 JKAB C/C(=C\[C@@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O 73407472 WQMAGDSBYCIARL-YKRBGZBOSA-N 470.694 6.413 0 40 JKAB biogenic COc1ccc([C@H]2CC3=NC(=O)C[C@@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)C3=C(O)C2)cc1 95481035 IRHFYZKEABDZKC-YADARESESA-N 482.536 5.803 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccccc3)cc2)c(C)c1 96324426 KQZVAJDTGKCEMK-UHFFFAOYSA-N 484.625 5.458 0 40 JKAB COc1cc(/C=C\C(=O)/N=c2/sccn2Cc2ccc(Cl)cc2Cl)cc(OC)c1OC 96533548 JRGSOCKPQJFQJS-QYTSWFMUSA-N 479.385 5.071 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1 102727187 SYDQJPRGIOPDIL-UUSHHUINSA-N 463.986 6.478 0 40 JKAB COc1cc(/C=C2\N=C(C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)OC2=O)cc(OC)c1OC(F)F 105225682 ZMCDPTPIPPSYCW-FYWUGIRQSA-N 467.896 5.179 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Br)c1OCc1ccc(C)cc1 106975351 AWITZJWBNISHIH-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c12 108914140 BIOORWWIIPJXCH-SAJDGTNDSA-N 456.615 6.012 0 40 JKAB C[C@@H]1[C@@H](NC(=O)COc2ccc3c(=O)c(-c4ccc(F)cc4)c(C(F)(F)F)oc3c2)CCC[C@H]1C 110559194 KPJQEKAOTMIVQN-SIFCLUCFSA-N 491.481 5.938 0 40 JKAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]21C 118929348 IQSIHGTXMZKONQ-HYXBJCQKSA-N 490.681 5.708 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 216307749 KGUQLFRIRPOFEC-OAQYLSRUSA-N 493.412 5.899 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 222523579 WUXZGHHNKWYWJP-SSEXGKCCSA-N 498.667 5.717 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)c1 222777147 PHASQWZXGAGVJH-UHFFFAOYSA-N 475.994 6.382 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 222784700 JUHPQTYICGAFOI-CQSZACIVSA-N 471.812 5.358 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc4ccccc4c3)c(Cl)c2)cc1 222794382 ABBKVCHXPJTPPX-UHFFFAOYSA-N 464.974 5.532 0 40 JKAB CC[C@H](C(=O)NCc1ccc2ccccc2c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222808840 HOXDKNKQWSAVKQ-HXUWFJFHSA-N 465.402 5.008 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223026070 PSAWZCNEXIRYCS-MUUNZHRXSA-N 490.669 5.645 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223129931 YYKCQGJKANJUSX-VQTJNVASSA-N 489.591 5.051 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1 223181464 VNFREKHZGBGMQA-UHFFFAOYSA-N 456.995 5.196 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 223284101 HRVMXPPQFHTZLN-HNNXBMFYSA-N 471.812 5.359 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 223301770 WJZIUWFUGZDVEY-AREMUKBSSA-N 479.020 5.112 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1 223449468 XVPNCZNMWVWIGN-NRFANRHFSA-N 481.420 5.103 0 40 JKAB Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 223945245 GRKYXCGECPTVOY-UHFFFAOYSA-N 456.995 5.039 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1Cl 224049308 XOWYHOGKMWFZJD-JWQCQUIFSA-N 499.080 5.937 0 40 JKAB COc1cccc(OCc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2OC)c1 224254527 GZUWOPRAGJVMKZ-UHFFFAOYSA-N 465.855 6.207 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1cc(C)cc(C)c1 224321577 FZLWNOIWQAXFTP-IZZNHLLZSA-N 482.609 5.453 0 40 JKAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)oc3ccccc34)CC2)c1 224349681 RYLITXQYYJSULL-UHFFFAOYSA-N 462.571 5.075 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1-c1cccnc1 224360444 PSLHSIAFGFRWQW-SXOMAYOGSA-N 467.642 6.185 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1C 224409334 HQSFJTRUTMVUEO-GOSISDBHSA-N 465.421 5.179 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 224448301 KLBKETSHDCTXKT-PKTZIBPZSA-N 493.947 6.009 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n(-c2ccccc2)c1C 224450458 FFDFTDFRAKPABS-UIOOFZCWSA-N 456.590 6.114 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1CSc1ccc(Cl)cc1 224680667 KMNXHZNRHKWMQA-MRXNPFEDSA-N 460.426 7.175 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224802419 WURSDXQDJKZGQY-UHFFFAOYSA-N 494.947 5.235 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)c1 224847533 VYDKXTICNBBFJY-DQEYMECFSA-N 474.561 5.206 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)Nc1ccc(I)cc1 224876612 DNFULCFSKNREQP-UHFFFAOYSA-N 497.130 5.280 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1c(Cl)cccc1Cl 224940884 NOMUKBLCZLVXHL-JOCHJYFZSA-N 465.421 5.124 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1)N1CCc2ccccc2C1 224946029 CXZTXBOKYGGQRV-UHFFFAOYSA-N 459.343 5.970 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 224983066 SGQJLYGILGDHCZ-VWLOTQADSA-N 484.974 5.325 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 225090830 ULBBCCKQXOZMBJ-SANMLTNESA-N 466.691 5.875 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225152904 ICFOOJRPKOZDQG-DEOSSOPVSA-N 491.072 5.969 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 225284966 XCHHGPWRWPYNQF-NDEPHWFRSA-N 456.630 5.402 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 225287878 RDXYHTQGUTVERO-NDEPHWFRSA-N 486.656 5.745 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)N[C@@H](C)CC)cc1 225304526 WXADOOGDXDRBFB-IRXDYDNUSA-N 465.421 5.267 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)cc1NC(C)=O 225324561 QDRFPGNFOPLAKI-SXOMAYOGSA-N 497.624 5.325 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 225360937 WJBGDOVNYTZLOP-HXUWFJFHSA-N 471.812 5.359 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 225461297 LRCHPVSMQIAEMN-PGRDOPGGSA-N 491.495 5.404 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1C 225525198 QIOWLZXUHFQQQI-UHFFFAOYSA-N 482.671 5.781 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1)Nc1ccc(F)cc1 225595888 RCVZSRINYUBAIH-IZZNHLLZSA-N 491.636 5.529 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225596230 SBFTVPZYORTVPK-KRWDZBQOSA-N 467.462 5.726 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 225643707 PNVNXIKYIHRWPE-HTAPYJJXSA-N 465.034 5.434 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)N[C@H](C)CC)cc1OCC 225661890 BECLYJACMLSGPT-HYBUGGRVSA-N 486.628 5.278 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)o1 225697955 KUURFBZRSQNPBK-JWQCQUIFSA-N 456.571 5.138 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)c2ccccc12 225767578 QINZZUQUBXAATK-UHFFFAOYSA-N 470.440 8.166 0 40 JKAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225784730 ISCUCHZEFYAIJT-UHFFFAOYSA-N 479.410 5.527 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2ccc(C)c(C)c2nc1O)C[C@H]1CCCO1 253500547 VSCYNKAUNIAKQA-VWNXMTODSA-N 480.657 5.067 0 40 JKAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257233905 GRGBDHCZCIQRKG-HXUWFJFHSA-N 464.978 5.723 0 40 JKAB COc1cccc(C(=O)N2C[C@H]3CC[C@H](Cc4cccc(F)c4)[C@H]3C2)c1OCc1ccccn1 257327958 XDNFWRIINDJNKI-DNRQZRRGSA-N 460.549 5.149 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1 260808171 GLYLQFSSUNJYGQ-LAUBAEHRSA-N 479.042 5.002 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(C)cc1 408552844 KPZKJWXGICMLQB-UHFFFAOYSA-N 453.538 7.017 0 40 JKAB O=C(COc1ccc(CNc2ccc(Cl)cc2)cc1Br)Nc1ccccc1F 408555060 GYSAHTBBNJKRGR-UHFFFAOYSA-N 463.734 5.871 0 40 JKAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl 408555635 GRDSPAGRTGMWDN-UHFFFAOYSA-N 487.767 5.620 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1NC(=O)c1ccccc1C 408555779 GGQBNVQJYMLWJZ-UHFFFAOYSA-N 499.803 6.017 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1NC(=O)c1cccc(Cl)c1 408562006 WWIWRMKKPVMBKW-UHFFFAOYSA-N 474.966 5.109 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1OC 408562694 FMXIUVNBYJSHMS-FMIVXFBMSA-N 499.394 5.635 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)sc2c1 408574496 RHQZXSWNTNYUGE-FMIVXFBMSA-N 462.556 5.041 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)ccc2C)c(C)c1 408629378 ABHKWGJKTLYOCK-UHFFFAOYSA-N 493.629 5.193 0 40 JKAB Cc1ccccc1-n1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 408696358 AIBQXZQICIKUCQ-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N2CCCC2)cc1 408785259 XQEYCAYQNWSFAY-UHFFFAOYSA-N 469.006 5.280 0 40 JKAB CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408811641 LRUARVSOPWDNOI-SVUGQILASA-N 471.646 7.293 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)o1 408883092 QKMLIRYGJDAZTH-UHFFFAOYSA-N 452.363 5.810 0 40 JKAB O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(NC(=S)Nc2ccccc2)cc1 408907770 RBHYKDAPSKDMEV-UHFFFAOYSA-N 485.940 5.969 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)SCc2ccccc2)cc1 408922640 GEBBOIJSDYKTFT-KRWDZBQOSA-N 475.035 5.710 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 408984250 FXZOOEMFXCOGQL-QFIPXVFZSA-N 450.579 5.316 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cc1 409027189 BTTWEFFOIYUGKB-UHFFFAOYSA-N 486.593 5.875 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409135213 VQYXRDVJQLJKHC-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 409173209 NMZBZTBAASJEOI-CIAFOILYSA-N 483.351 5.987 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(OC(C)C)ccc4ccccc34)C2=O)c(C)c1 409179440 NOTATZQCQMDQLI-ZVHZXABRSA-N 474.582 5.919 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O 409215240 VXDUCIDZVJLSQW-RQZCQDPDSA-N 453.438 5.201 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(Br)c1OCC(=O)Nc1ccccc1 409271295 UJQVUIUHXZXTGJ-UHFFFAOYSA-N 469.379 5.786 0 40 JKAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4cc(Cl)c(Cl)cc4Cl)n3C)oc12 409346039 MFHRFGLZQRBRBQ-UHFFFAOYSA-N 497.791 5.928 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O)c1ccc(Cl)cc1 409359662 MYGRKXBBRDUXNP-KEBDBYFISA-N 492.767 6.826 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)cc1 409364416 XBBVMBWIUUPWHB-UHFFFAOYSA-N 481.474 5.849 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc2C)c1 409383936 PYTWAHCNKRYXCD-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(C)cc(C)c1)c1ccc(C)c(C)c1 409388473 JPOIJDZICWWPMY-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB Cc1cc2nc3s/c(=C\c4ccccc4OCc4ccc(Br)cc4)c(=O)n3c2cc1C 409393841 SQVCJCMGSYGGOH-QRVIBDJDSA-N 491.410 5.415 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3cccc(OCCCn4nc(C)cc4C)c3)C2)c1 585272167 QHZUSOZRIMROGQ-MUUNZHRXSA-N 498.067 5.337 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCN(C(C)C)C(C)C)cc3)C2)c1 585272474 NUFVPKUTJBOODW-NDEPHWFRSA-N 489.100 5.552 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cccc5ccncc35)C4)c2C)cc1 585294264 UOKOFZSSVRYMAV-SVBPBHIXSA-N 476.620 6.845 0 40 JKAB Cc1ccc2[nH]c(CN3CCC4(CCCCc5ccccc5OCC(=O)N(C)C4)CC3)c(C)c2c1 643561260 CYVLEUPIDDRCNN-UHFFFAOYSA-N 473.661 5.631 0 40 JKAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)COc1ccc(Cl)cc1)CCOCCO2 643572205 BGEFQNYGNWFSHG-UHFFFAOYSA-N 465.977 5.056 0 40 JKAB COc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(Cl)cc2)cc1 641126 BJPFZTDOAPEWTB-UHFFFAOYSA-N 486.018 5.457 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2-c2ccccc2)c1 648125 UZGUNUFCHWCRCD-UHFFFAOYSA-N 471.630 5.844 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2-c2ccccc2)cc1 649271 HVLUAFWKOQVZKD-UHFFFAOYSA-N 474.586 5.284 0 40 JKAB Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)N1CCN(Cc2ccccc2)CC1 689353 CNJLDMJAEPSPRY-UHFFFAOYSA-N 455.989 5.822 0 40 JKAB COc1ccc2cc(CN(Cc3ccccc3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 879605 UJFSVDNYNNUJDX-UHFFFAOYSA-N 463.990 5.589 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327451 GMJAOCLFFOXWEY-UHFFFAOYSA-N 491.931 5.153 0 40 JKAB Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1cccc2ccccc12 1340067 BNIIZTNYPXIFCR-UHFFFAOYSA-N 486.626 5.435 0 40 JKAB COC(=O)c1cc2cc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)ccc2s1 1392857 QEYDNIMPMPTPTB-UHFFFAOYSA-N 450.752 5.449 0 40 JKAB C[C@H]1N=C(SCc2ccc(Cl)cc2)N2[C@@H](C)N=C(SCc3ccc(Cl)cc3)N12 1569269 FLEBLCITXANYBG-KBPBESRZSA-N 451.448 6.110 0 40 JKAB O=c1c(-c2cccc3ccccc23)c(C(F)(F)F)oc2cc(OCc3cccc(Cl)c3)ccc12 1748216 VLXXJVJDVZIKBW-UHFFFAOYSA-N 480.869 7.864 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](C)Oc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)c1 1785304 FELNINQZFGCQRN-QGZVFWFLSA-N 491.613 5.001 0 40 JKAB O=c1c(-c2ccccc2Cl)c(C(F)(F)F)oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc12 1915217 ODAYUAQPHVRGHK-UHFFFAOYSA-N 499.699 8.018 0 40 JKAB CCc1c(C)sc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1C(=O)OC(C)C 2081851 IXAORBLCZNIWBD-UHFFFAOYSA-N 481.401 6.707 0 40 JKAB CCCC[C@H](NC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 2113988 MRNMWKGFVUIVFX-FQEVSTJZSA-N 455.551 5.146 0 40 JKAB biogenic COc1ccc(-c2cc(=O)oc3cc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc23)cc1 2148623 IVAIWKDWMAZXFV-QFIPXVFZSA-N 481.545 5.313 0 40 JKAB biogenic Cc1ccccc1C1[C@@H]2C(Cl)(Cl)[C@]2(c2ccccc2)O[C@]2(c3ccccc3)[C@H]1C2(Cl)Cl 2157082 YHVRYBGHWQMKOI-CJRSTVEYSA-N 490.257 7.507 0 40 JKAB CC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4)c(=O)c23)CS1 2199601 NZXORHPKYDHPJV-UHFFFAOYSA-N 478.664 5.990 0 40 JKAB COc1ccc(CCNc2nc(-n3nc(C)cc3C)nc3sc4c(c23)CC(C)(C)OC4)cc1OC 2201884 JZMNPPZPRUXBCU-UHFFFAOYSA-N 493.633 5.017 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2cnccn2)cc1 2221275 MYWDAJOJMWJPOS-UHFFFAOYSA-N 471.373 5.070 0 40 JKAB c1ccc(-c2onc3ccc(Oc4cccc(Oc5ccc6noc(-c7ccccc7)c6c5)c4)cc23)cc1 2250588 OIBXDCPEWOVMOW-UHFFFAOYSA-N 496.522 8.888 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1Cl 2454465 CLPRVSDDZUSCCW-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB CCOc1ccc2nc(SCC(=O)c3cc(C)n(C[C@@H]4COc5ccccc5O4)c3C)sc2c1 2635949 PZOAPNLDFRLPSI-LJQANCHMSA-N 494.638 5.928 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H]1CCCN(C(=O)c3ccc(Cl)cc3)C1)oc1ccccc12 2648714 SHWMDSBSMZFUSP-QGZVFWFLSA-N 462.933 5.739 0 40 JKAB CCOc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2F)cc1 2651054 JCDSUXLNHJBRFG-UHFFFAOYSA-N 473.533 5.814 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4C)n2)Cc2cc(C)ccc2O3)cc1 2715912 CAEYBKFFUPALCN-UHFFFAOYSA-N 467.594 6.496 0 40 JKAB O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1 2721747 CIHWNKYFVZRXHV-UHFFFAOYSA-N 492.550 5.245 0 40 JKAB S=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)N(Cc1ccccc1)Cc1ccccc1 2732770 ZHTHWHALSAGHNE-UHFFFAOYSA-N 481.452 6.637 0 40 JKAB COc1cc(-c2cc(=O)c3cc(OCc4cccc5ccccc45)ccc3o2)cc(OC)c1OC 2888819 PRAHVLMIEURHII-UHFFFAOYSA-N 468.505 6.218 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(NCc4cccc(Cl)c4)ncnc32)cc1Cl 2974953 WGSRREMPUDRMQU-UHFFFAOYSA-N 459.380 7.315 0 40 JKAB CC(C)(C)C(=O)Nc1ccc(Oc2ccc(Oc3ccc(NC(=O)C(C)(C)C)cc3)cc2)cc1 3144066 NWGPHGWDSIHJNE-UHFFFAOYSA-N 460.574 7.240 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)s2)c1 3224089 JRZNGWPQNQUMBO-UHFFFAOYSA-N 462.625 6.512 0 40 JKAB O=C(c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl)N1CCCc2ccccc21 3236030 ZTJWGESONFCOSV-UHFFFAOYSA-N 461.370 5.387 0 40 JKAB COc1cccc(/C=C(/C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c2ccccc2)c1 3271629 SISJOWCNOMUFID-YBFXNURJSA-N 490.865 5.485 0 40 JKAB C[C@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)C(=O)c1cccc(Cl)c1 3287565 ONKRKXXVDYMEGF-AWEZNQCLSA-N 478.353 5.222 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)c3ccc(Cl)s3)nc3sc4c(c3c2=O)CCC4)c1 3314180 GOGDZSQBUIPVJY-UHFFFAOYSA-N 487.071 6.243 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2-c2ccccc2C(C)C)cc1 3322857 ZZCLFMFFOMBMDE-NRFANRHFSA-N 470.642 6.336 0 40 JKAB O=C1COc2ccc(C(=O)COC(=O)c3oc4ccccc4c3CSC3CCCCC3)cc2N1 3418099 RCQLGPSDESDNQO-UHFFFAOYSA-N 479.554 5.369 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c1 3442056 ZOGRPEJZNUSGGI-UHFFFAOYSA-N 470.956 6.732 0 40 JKAB CCOC(=O)c1sc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c(C(=O)OCC)c1C 4290196 FCHVIMRPTHMMDI-UHFFFAOYSA-N 475.607 5.505 0 40 JKAB Cc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)cc1 4290959 BFXKLRHDSOGZHA-UHFFFAOYSA-N 458.363 6.271 0 40 JKAB COc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2ccc(OC)cc2)cc1 6245404 ZUHKJUDFAHUERS-UHFFFAOYSA-N 474.586 5.180 0 40 JKAB CCN(CC)CCCN(C(=O)COc1cccc(C)c1)c1nc(-c2ccc(OC)cc2)cs1 6511294 LRTYNNITPDAVAJ-UHFFFAOYSA-N 467.635 5.271 0 40 JKAB CCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)OC)CCCCCCCCCC3)c1 8443980 MLZSPZNHEJDZQQ-UHFFFAOYSA-N 457.636 6.795 0 40 JKAB COc1cc(NC(=O)c2sc(-c3ccccc3)nc2C)c(OC)cc1NC(=O)c1ccccc1 8717906 WIUGEGXSNDUPCW-UHFFFAOYSA-N 473.554 5.640 0 40 JKAB CCOC(=O)CS[C@@H]1NC2=C(C(=O)N1c1ccccc1)C1(CCCCC1)Cc1ccccc12 8743712 SQKHDNAUDCHWND-AREMUKBSSA-N 462.615 5.121 0 40 JKAB COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)nc2ccccc21 8752852 AWADZXGRPSOHRB-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1F)c1ccc(Cl)cc1 8810079 RQBPVXWSQPEKBN-UHFFFAOYSA-N 472.847 5.551 0 40 JKAB CCCCCn1c(NC(=O)c2ccccc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 8836020 IUWZOEFEMCXMIQ-UHFFFAOYSA-N 498.608 5.860 0 40 JKAB Cc1c(CC(=O)N=c2[nH]c3ccccc3[nH]2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9059787 SMUGZWPOAOODBD-UHFFFAOYSA-N 467.456 5.133 0 40 JKAB COc1ccccc1Oc1c[nH]nc1-c1ccc(OCc2c(Cl)cccc2Cl)cc1O 9130651 WMHUOLLWOBKYAO-UHFFFAOYSA-N 457.313 6.469 0 40 JKAB COc1cccc2sc(N(CCCN(C)C)C(=O)C(c3ccccc3)c3ccccc3)nc12 9151904 KGHCKYAADOQTDL-UHFFFAOYSA-N 459.615 5.422 0 40 JKAB CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2C[C@]1(C)C1CCCCC1 9186687 QXFKRJBIFKLOSP-MUUNZHRXSA-N 476.642 5.408 0 40 JKAB O=C(CSc1nnc(-c2ccc(I)cc2)o1)Nc1cccc2ccccc12 9200283 ILTSEMWNANFWJX-UHFFFAOYSA-N 487.322 5.225 0 40 JKAB Cc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@H]3c1ccccc1 9210482 JAHNWKGTDRCLLG-XMMPIXPASA-N 470.536 5.880 0 40 JKAB CCCCOc1ccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1OCC 9234197 FTASUWWCJAGARH-KGENOOAVSA-N 490.419 6.263 0 40 JKAB COc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)cc1 9238090 JSEUBAYZDGHWPZ-RTWAWAEBSA-N 477.977 5.005 0 40 JKAB O=C(COC(=O)COc1ccc(C2SCCCS2)cc1)NC(c1ccccc1)c1ccccc1 9253124 JZCZNBGLXZTHHA-UHFFFAOYSA-N 493.650 5.383 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1 9308924 KSBJPYISPZXLDZ-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)n2)c(C)c1 9367474 SKYQRTZRILNZFC-ROUUACIJSA-N 497.686 5.654 0 40 JKAB CCOc1cc(Br)c(CSc2nnc(-c3ccc(F)cc3)o2)cc1OCC 9465672 WPVIVGRZUOTIGC-UHFFFAOYSA-N 453.333 5.728 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 9633194 ASQKQMZOZUAKIJ-UHFFFAOYSA-N 462.962 5.598 0 40 JKAB Cc1sc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(-c2nc3ccccc3s2)c1C 9762052 VSPGSURMAVADEV-UHFFFAOYSA-N 491.059 6.098 0 40 JKAB COc1ccc(/C=C/C(=O)NC2=Nc3ccccc3N=C(C)[C@@H]2c2ccc(Cl)cc2)cc1OC 9846878 KZUCJAGCNAOLRO-HMWPJWQSSA-N 473.960 6.107 0 40 JKAB COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3cc(C)ccc3OC)nc2c1 9858111 WCDQJKVHUIVFHI-UHFFFAOYSA-N 484.965 5.153 0 40 JKAB Cc1nc(-c2ccsc2)sc1C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9884279 YPDLOHGZKZMUTB-UHFFFAOYSA-N 469.613 5.257 0 40 JKAB Cc1ccc(CNc2nc(NCc3ccc(C)cc3)n(C(=O)[C@H](C)Oc3ccccc3)n2)cc1 9907546 QCCBJOIPDUCQGT-NRFANRHFSA-N 455.562 5.227 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1C 10112293 PPTUSCJUTHCRJC-UHFFFAOYSA-N 480.586 5.150 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2)cc1 10276362 STJCWIPCPJEODM-IBGZPJMESA-N 496.698 6.022 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1SCc1ccccc1 10336384 OPBMJQZJYVKMHG-UHFFFAOYSA-N 474.607 6.032 0 40 JKAB Cc1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1NS(=O)(=O)c1ccccc1 10371186 HDKLVPIVQWJIQW-UHFFFAOYSA-N 493.025 5.252 0 40 JKAB CCn1c(C)cc(C(=O)CSc2nnc(SCC(=O)c3cc(C)n(CC)c3C)s2)c1C 10798076 HGOGNZHQAWMNTA-UHFFFAOYSA-N 476.693 5.365 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3ccc(F)cc3)sc2c1 11614332 SONXXIZUASEXCE-HSZRJFAPSA-N 486.524 5.999 0 40 JKAB Cc1cc(C)c(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)c(C)c1 12445073 KAAGFFQCPTZZRE-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB COCCCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccc(C(C)(C)C)cc1 12496827 PPVFKYLOLDAPPU-UHFFFAOYSA-N 452.624 5.318 0 40 JKAB CCOc1ccccc1N1CCN([P@](=Nc2ccccc2)(c2ccc(C)o2)C(C)(C)C)CC1 12524345 SSSFWCHBNLOPDM-MGBGTMOVSA-N 465.578 6.681 0 40 JKAB COc1ccccc1/C=C1\CCC[C@H]2C1=NN(C(=O)c1cccc(Cl)c1)[C@H]2c1ccccc1OC 12560019 VDVDHSGUWFAYPT-QCICCXGQSA-N 486.999 6.794 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)n(-c3ccccc3)c(=O)c2c1C 12625190 ZJJTYSQYWAXXEP-UHFFFAOYSA-N 477.655 6.092 0 40 JKAB COc1ccc2cc(CN(C(=O)c3sc4cc(F)ccc4c3Cl)C3CCCC3)c(=O)[nH]c2c1 12644713 HYTZWRCYOJPGHT-UHFFFAOYSA-N 484.980 6.129 0 40 JKAB CCCCNC(=O)CSC1=NN=C(c2ccc(C)cc2)[C@](OCCCC)(c2ccc(C)cc2)N1 12645264 RSRJUQUGTNTWKN-HHHXNRCGSA-N 480.678 5.286 0 40 JKAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(-c3nccs3)cc2)[C@H]1c1ccc(OC)cc1 12676866 IXPZZEDEKYWAQC-ISKFKSNPSA-N 463.603 5.537 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3Cl)C(=O)NC3CCCCC3)c(=O)[nH]c2c1C 12704407 LNASUDXOVPYTCR-UHFFFAOYSA-N 451.998 5.843 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)CN(C)CC(=O)Nc3c(Cl)cccc3Cl)n2)c(C)c1 12761848 JZOSWBIPDWXVOT-UHFFFAOYSA-N 491.444 5.551 0 40 JKAB COc1ccc(CNC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1OC 12952657 MPYKCAVGMKOWTF-WUXMJOGZSA-N 472.368 5.919 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Cl)o2)nc2c(Cl)c(-c3ccc(Cl)c(Cl)c3)nn12 12956567 HLUAPPXDPMBSKH-UHFFFAOYSA-N 467.061 7.289 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2nnc(SCc3ccccc3F)s2)cc1OC 12976547 ISMBOMHWFONCSV-UHFFFAOYSA-N 498.399 5.392 0 40 JKAB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CCC2 13014778 UXWDHXJPWLTRDR-SUBYTZFISA-N 458.558 5.556 0 40 JKAB O=C(COc1ccc(-c2nc3ccccc3s2)cc1)N(Cc1ccccc1)Cc1ccccc1 13137960 LQCVKDHUFGEFJN-UHFFFAOYSA-N 464.590 6.571 0 40 JKAB CCOC(=O)C(C)(C)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OCc4ccccc4)CC[C@@H]32)C1 13408863 IBVFQPADUBNBIW-DJFCSCDMSA-N 478.717 7.740 0 40 JKAB biogenic CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494450 JZALZUQVMBFTGZ-QHCPKHFHSA-N 476.600 5.179 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495771 RHYMEEWKWHUJCN-QFIPXVFZSA-N 478.666 5.492 0 40 JKAB Cc1ccc2nc(Cl)c(CN(C(=O)c3ccc(Br)cc3)C3CCC(C)CC3)cc2c1 13562029 DTFOIMXYSCDFGT-UHFFFAOYSA-N 485.853 7.180 0 40 JKAB CC[C@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715597 IWALLSRSAXGGSE-GUMMOOENSA-N 484.637 5.477 0 40 JKAB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 13768986 LDXVWFULKHKEMT-BTZRARBUSA-N 493.431 5.317 0 40 JKAB Clc1ccc2c(c1)[C@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@H](c1ccc(Br)cc1)O2 13777869 KNLAWIXLKBEBQR-XXBNENTESA-N 483.749 6.074 0 40 JKAB Cc1ccccc1Cn1nc(-c2ccc(OC(F)F)cc2)cc1-c1ccc(OC(F)F)cc1 13960737 GFEAGEDGSNUZKS-UHFFFAOYSA-N 456.439 6.777 0 40 JKAB COc1cc(-c2nc3sc4ccccc4c3c(=O)[nH]2)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 14257356 QXFKCNAWFRMRKS-UHFFFAOYSA-N 486.593 5.935 0 40 JKAB COc1cc(NC(=O)c2cccc(Br)c2)ccc1NC(=O)c1ccccc1Cl 14273038 WWFUXXGFOPTUDE-UHFFFAOYSA-N 459.727 5.616 0 40 JKAB Cc1cccc(NC(=S)NC[C@]2(C)C[C@H](NC(=S)Nc3cccc(C)c3)CC(C)(C)C2)c1 14357198 GWONVAIGHDKJBD-ATIYNZHBSA-N 468.736 6.161 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccccc2NC(=O)c2ccccc2C(=O)c2ccccc2)c1C 14405611 AINPZHDOIYGISV-UHFFFAOYSA-N 494.595 6.036 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2cccc(C)c2C)cc1 14411600 BEWOYXNBFAMLDV-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB OCCCCCCCCCCCOc1ccccc1OCCCCCCCCCCCO 14628735 YNWYVHHVZMGEQZ-UHFFFAOYSA-N 450.704 7.451 0 40 JKAB Cc1cc(C)cc(N(C(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)c2nc3ccccc3s2)c1 14680342 JYLKTKARDHJEJU-IBGZPJMESA-N 471.582 5.782 0 40 JKAB Cc1ccc(OC(=O)[C@@]23C(=O)Oc4ccccc4[C@@H]2[C@@]3(C)C(=O)c2ccc(Br)cc2)cc1 14944478 YNTDZWIQRRWQNG-QGUKFAFCSA-N 491.337 5.255 0 40 JKAB COc1ccc(CN2CC(=O)N3[C@@H](c4ccc(C(C)C)cc4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 16042771 NOFPMOQTZWVSEN-OFSOJUDTSA-N 493.607 5.185 0 40 JKAB biogenic COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(Cl)sc3Cl)ccc2OC)cc1 16179019 ZNAPPXMSLSJMRN-UHFFFAOYSA-N 487.386 5.125 0 40 JKAB O=C(CSc1nc(-c2cc3ccccc3oc2=O)cs1)Nc1cccc(C(F)(F)F)c1 16525657 UJZWQJHYAUNTBU-UHFFFAOYSA-N 462.474 5.666 0 40 JKAB CCOc1cc(OCC)cc(C(=O)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)c1 16688196 XGWBEXMHTDXSBF-UHFFFAOYSA-N 452.963 6.666 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 16750495 PGEMSBNGVFEGEA-PXDATVDWSA-N 461.558 5.476 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c(=O)[nH]2)c1 17143759 DDRQZOLAVRJSMR-UHFFFAOYSA-N 486.669 5.266 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C)c(C)c3)c2-c2nc3ccccc3s2)C1 17297182 DXWLIKSCSQWRMP-UHFFFAOYSA-N 491.638 6.409 0 40 JKAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 17960268 RTULGYFPWHZERJ-UHFFFAOYSA-N 463.632 5.322 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20112035 JUADKYDLOZNOEG-LJQANCHMSA-N 487.021 5.120 0 40 JKAB COc1ccc(Cn2c(SCc3cccc(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 20356188 SPDYLHADWFHYBQ-UHFFFAOYSA-N 457.477 5.160 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 20483525 SYQXORXJWCMYEO-NRFANRHFSA-N 450.604 5.069 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c1C 20493712 BTMVYLCBLYZEJX-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB Cc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1 21167706 VODQTQXCMVTMJO-HXUWFJFHSA-N 459.977 5.988 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(OCc3ccccc3)cc2)CC1 21578117 OUOIROPGQWHHAK-UHFFFAOYSA-N 492.019 5.620 0 40 JKAB COc1cc(-c2noc(-c3scc(-c4cccc(C)c4)c3-n3cccc3)n2)ccc1OC(C)C 21730601 GOUJBFAGBFYUNZ-UHFFFAOYSA-N 471.582 7.027 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c(C)c1 22233272 DCFUJNQMCVBGQT-UHFFFAOYSA-N 487.021 5.249 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 22274849 GDHYJNSLIFJLTN-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB CCc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(Cl)c(Cl)c1)C(=O)N3C(C)(C)C=C2C 22709264 SFSMELPLVPQJII-DEOSSOPVSA-N 473.425 6.031 0 40 JKAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 23190752 CZAJVQWENBYXBC-UHFFFAOYSA-N 480.855 5.178 0 40 JKAB CN(CCCNC(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)c1ccccc1 24759602 BYFAIBVXVJNFST-UHFFFAOYSA-N 465.069 5.051 0 40 JKAB CN(Cc1ccc2c(c1)OCCO2)Cc1nc(O)c2sc(-c3ccc(Cl)cc3)cc2n1 25053282 SUIWWBLWQZVXDE-UHFFFAOYSA-N 453.951 5.121 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4cccc(Oc5ccccc5)c4)c23)C1 25391104 FOJUVBSWBOTUGT-LJQANCHMSA-N 487.625 6.233 0 40 JKAB O=C(NCc1c(Cl)cccc1Cl)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 28539758 FZPIPRJZECXPMX-UHFFFAOYSA-N 484.386 7.201 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2cc(C)cc(C)c2)cc1 30852697 PTJIILVWXVHRAO-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1Cl)C(=O)N1CCc2ccccc21 32911093 KVWCYHYTUSSHJW-QGZVFWFLSA-N 476.001 5.168 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4Cl)sc3c2)cc1 33000651 MVXZPUOBIFDAHH-UHFFFAOYSA-N 498.029 6.332 0 40 JKAB CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 33337792 UUTFINMRNLMKRD-WQRHYEAKSA-N 462.365 5.401 0 40 JKAB COc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=O)N=C2O)ccc1OC(=O)c1ccc(Cl)cc1 33392548 CZJIVAPHJRBWEU-SFQUDFHCSA-N 494.862 5.214 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)c2ccccc2)n1C 33779125 HGVXQNBROWYYSW-LJQANCHMSA-N 477.417 5.224 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN[C@@H]2CCC[C@@H](C)[C@H]2C)cc1 35401531 KWTDNYWMQJKEKM-QNGCTEGKSA-N 469.629 5.940 0 40 JKAB Fc1ccc(-n2nc(-c3ccc(OC(F)F)cc3)c(Cl)c2-c2ccc(OC(F)F)cc2)cc1 36611287 WRWOWEIMVFISSH-UHFFFAOYSA-N 480.820 7.202 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccc(C)o3)cc2)c(C)c1 38653353 QPSISHXJCKQJRH-UHFFFAOYSA-N 474.586 5.051 0 40 JKAB CCOC(=O)CSc1ncc(-c2ccc(OC)cc2)n1-c1ccc(OC(F)(F)F)cc1 44087955 ADODSOJXPJRFIR-UHFFFAOYSA-N 452.454 5.102 0 40 JKAB CCOC(=O)CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(OC(F)F)cc1 44088280 PYZVMRRAURADGG-UHFFFAOYSA-N 483.334 5.558 0 40 JKAB COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 44841036 HUSDIVBBYDEFOB-KRWDZBQOSA-N 472.994 5.257 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)N1CCN([C@H](c2ccccc2)c2ccccc2Cl)CC1 45365134 JWHAZXDKSGAIEK-JGCGQSQUSA-N 495.066 6.796 0 40 JKAB COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)[C@@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)cc1 47139535 XVOKGWXJRLXHDE-OLXYRKIHSA-N 484.668 5.271 0 40 JKAB CCOC(=O)C1CCN([C@@H](c2ccncc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 54281432 ZQTJDFBJVRUZFS-DEOSSOPVSA-N 477.630 5.377 0 40 JKAB CCOCc1c(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)oc2ccccc12 57270698 PBMWXTQBQHIRLL-UHFFFAOYSA-N 469.585 5.544 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCc3ccccc3Cl)nc3ccsc3c2=O)cc1C 57428434 MJMQJEGEBRHADK-UHFFFAOYSA-N 470.019 5.126 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)cc2C)cc1 57488408 QSGFVKQZAULUFC-UHFFFAOYSA-N 465.600 5.194 0 40 JKAB CC[C@@H](C)n1nc(O)c2c(C3CCN(C(=O)c4cccs4)CC3)cc(C(F)(F)F)nc21 57759830 IWXVHRDRLVQNKN-GFCCVEGCSA-N 452.502 5.208 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc3c(c2)CCN3C(=O)c2ccoc2)c(C(C)C)cc1Cl 58171488 DZNOVCHWOPWVFB-UHFFFAOYSA-N 452.938 5.585 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)Nc1c(Cl)ccc2nsnc12 59294036 FIFJVERUYULNIW-UXBLZVDNSA-N 460.740 6.019 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN[C@H](C)c1cccc2ccccc12 62734766 HHIXYLLNOLFMGL-LJQANCHMSA-N 483.568 5.399 0 40 JKAB Cc1ccc(C)c(N2CCN(c3ccc(SCC(=O)Nc4cc(Cl)ccc4C)nn3)CC2)c1 65026013 ZOKVKNYBSVIBAG-UHFFFAOYSA-N 482.053 5.113 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 67216574 OMIVHUGMYNINKL-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CC[C@H](C)OC(=O)Nc1ccccc1 72324093 YELQRGZMVJTXOF-DQWGFSLHSA-N 451.695 8.929 0 40 JKAB CCOc1ccc2c(c1)-c1c(ss/c1=N/c1ccc(I)cc1)C(C)(C)N2 100978326 LCEFLSOPKZLIMJ-ZBJSNUHESA-N 494.423 6.373 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)n2[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C 102255146 BTJUTZICNJONCN-XWSJACJDSA-N 496.633 5.632 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@@H]2CC[C@@H](c3ccccc3)C[C@H]2C1=O 102650948 PJYBQQQPUMLXDM-KJXAQDMKSA-N 472.972 5.974 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cccc(-c4nc5cc(Cl)ccc5o4)c3C)o2)cc1Cl 104228611 DRCDJXVDAWJPIZ-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccccc4Cl)C3=O)c3ccccc32)cc1 106682335 PJNBJJDSLAQGQR-QFEZKATASA-N 472.997 6.888 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCc1ccc(C)cc1 106974331 FBYXYADWBSHBIO-UHFFFAOYSA-N 464.762 6.750 0 40 JKAB Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@@H](C)c1ccccc1 118553578 LNDDRUPAICPXIN-SFHVURJKSA-N 456.498 6.254 0 40 JKAB CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]21 123269426 OSJOXBNMNHOGQO-QRJFDWGFSA-N 460.743 7.256 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4c(F)cccc4Cl)C3=O)o2)cc1 205664940 QRILBJGPXHXUCE-SRZZPIQSSA-N 455.894 6.178 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 222544367 DLGAHHAPEAJMNI-VWLOTQADSA-N 464.606 5.002 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222663749 ARYUYKXCARUCOM-MUUNZHRXSA-N 491.075 5.912 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(F)cc4Br)o3)N21 222714851 LQRRRUOEDFSSKU-PUCZYUMASA-N 472.383 6.223 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 222881819 OBVZVKQXHLJFPI-GDLZYMKVSA-N 480.608 5.167 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 222950880 TUFKWVGKBPZIIZ-KRWDZBQOSA-N 451.007 5.046 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223023666 VCWUOUHZKVKOQL-ZDUSSCGKSA-N 490.258 6.175 0 40 JKAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223077127 HUBQHTKPCKDPIE-HHHXNRCGSA-N 458.602 5.012 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1Cl 223081473 JCKYZLNFDZJDTE-QGZVFWFLSA-N 495.845 5.123 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 223181186 NENNQRBLRBXACY-SANMLTNESA-N 460.643 5.253 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 223266295 LDYBBTNEIUVXHF-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1Cl 223285828 VYOMTHZBVMJZRF-LJQANCHMSA-N 473.853 5.433 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 223297403 AVDBSZZFACDZGR-GIGWZHCTSA-N 486.656 5.744 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1C(C)C 223363879 JUELORXRTNXPHF-OAQYLSRUSA-N 474.667 5.167 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)NC)cc1OCC 223364035 YYXSQAWITXVFDN-NRFANRHFSA-N 495.447 5.277 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 223650021 XHUUQJQSQBQGGY-RXFWQSSRSA-N 497.466 6.091 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1 223707116 YLSDAHPXYJCMPQ-FNZWTVRRSA-N 464.556 5.062 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223814872 NNSDAKXKVAJBGA-QGZVFWFLSA-N 479.473 5.703 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 223831893 UKQGVKWMCZUDFR-QGZVFWFLSA-N 479.473 5.703 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223893095 NSNWUGYAFSWEME-QFIPXVFZSA-N 472.604 5.824 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223965540 QCIZHLIDAMOXTF-GOSISDBHSA-N 489.454 5.069 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2sccc2C)cc1Cl 224038864 NHXIWPBIKYZSMU-UXHICEINSA-N 460.024 5.307 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224171977 ARHAGTGQOMZBAK-GOSISDBHSA-N 481.489 5.725 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 224184068 KEGSKSKGUCNMBI-MHZLTWQESA-N 493.047 5.502 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1COc1ccc2ccccc2c1 224313896 UOQRBCHHVGJMBD-UHFFFAOYSA-N 451.444 6.699 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n(-c2ccccc2)c1C 224416935 ASFXDHBUTJIJIZ-FTJBHMTQSA-N 456.590 6.114 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 224420550 VAYSPSCFFRBHAG-OAHLLOKOSA-N 471.812 5.215 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224426695 CQTHXVUXBJRFGI-JOCHJYFZSA-N 479.448 5.613 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccccc1C(C)C 224572075 VBQXBHYCYUZHTQ-UHFFFAOYSA-N 486.656 6.367 0 40 JKAB O=C(NCc1cccc(CN2CCCCC2)c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224681403 AUAFHGWWBDBVRR-UHFFFAOYSA-N 498.048 5.057 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224721715 FIMLDWHMDYCWPS-JOCHJYFZSA-N 466.622 5.029 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccccc1 224734417 KPXUSBYEYVJUJZ-QGZVFWFLSA-N 475.452 5.017 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1-c1nccs1 224862018 GKRVIUKRPRHWJK-SFTDATJTSA-N 482.034 5.482 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)NC(c1ccccc1)c1ccccc1 224890995 SLKHEUWHFGYDSY-UHFFFAOYSA-N 461.359 5.943 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ncc(-c4cccc(OC)c4)o3)ccc2s1 224905503 RTPUYKFHDXSBPP-UHFFFAOYSA-N 484.533 6.271 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224973243 HSVAUBNQFKVYLK-NRFANRHFSA-N 484.449 5.167 0 40 JKAB CCCC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 225032359 OAXWVECWWDUNMF-QHCPKHFHSA-N 471.439 5.248 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSc1ccc(Cl)cc1 225035998 RZPFUHJLHCFIST-XMMPIXPASA-N 473.082 5.997 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(CC)cc1Br 225154672 WAFVTAAODXBBMV-JOCHJYFZSA-N 489.454 5.032 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1C 225172901 XUNRTSAAIUASPC-IZZNHLLZSA-N 473.646 5.832 0 40 JKAB COc1ccc2cc(S(=O)(=O)NCCSCc3ccc(Cl)c(Cl)c3)ccc2c1 225213981 OEUYWOAQAOZRMV-UHFFFAOYSA-N 456.416 5.367 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 225327559 NOKDDRMMBPUVEA-HSZRJFAPSA-N 479.448 5.829 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225608551 BCJLGZZDXWWGIV-PGRDOPGGSA-N 475.029 5.012 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225613007 IFGZKWLJKYCUCJ-QVKFZJNVSA-N 469.840 5.911 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 225744795 RGMOIANHXXVUEQ-MHZLTWQESA-N 492.660 5.471 0 40 JKAB CCc1ccc(CC)c(CNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 225812453 HHSZYXSMMIHCMV-FQEVSTJZSA-N 480.630 5.075 0 40 JKAB Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225978354 CNDORLIPSZSQFU-QZTJIDSGSA-N 455.647 5.205 0 40 JKAB NC(=O)c1cn(C(=O)c2ccc(-c3ccc(Br)cc3Br)o2)c2ccccc12 226765296 DEVIAXXHJOUYMP-UHFFFAOYSA-N 488.135 5.214 0 40 JKAB Cc1c(C(=O)O)c2ccccc2n1C(=O)c1ccc(-c2ccc(Br)cc2Cl)o1 226766353 NHPQSQQIQHEGGX-UHFFFAOYSA-N 458.695 6.012 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)C(C)(C)C)[C@@H](c3ccc(Cl)cc3)[C@@H]2C1 229930881 WXORPCWWSIKEDX-IGPNUDHQSA-N 455.429 7.409 0 40 JKAB CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 253609384 KXWDMNPRHKRGKB-YPXVPXJNSA-N 498.836 9.910 0 40 JKAB Cc1cc(C(C)C)cc(OCC(=O)O)c1-c1cc(-c2ccc(F)cc2)n(Cc2ccccc2)n1 257218438 DDEBDFNVLXZPKT-UHFFFAOYSA-N 458.533 6.300 0 40 JKAB O=C(c1ccc(Cc2ccccc2)nc1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257222097 DRWYFGOACVHPRV-QHCPKHFHSA-N 471.988 5.924 0 40 JKAB O=C(CN1CCC[C@@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1nc2ccc(Cl)cc2s1 257268056 MKAFRVWFURPWIV-CQSZACIVSA-N 486.018 5.508 0 40 JKAB COCCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@H]2[C@@H](NCc3cccc(F)c3)CCC[C@H]21 257283132 OWWAMMPOYASNDI-TWZJLLKVSA-N 459.005 5.159 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c(C)n(-c2cccc(Cl)c2)c1C 260927678 ZKVAJSAQELIMJE-NQHRYMMQSA-N 481.065 5.602 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)NC1CCCCC1 408552150 ORVRGNLOMXUTGE-UHFFFAOYSA-N 475.825 5.819 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408554373 DMUCLOUOPJSSPS-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1NC(=O)c1ccc(Cl)cc1Cl 408557980 PKLPTZBWJGFSKM-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1 408576278 WVWHZVVCAYBWNX-JQIJEIRASA-N 464.550 6.016 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3c(Cl)cccc3Cl)ccc2Cl)c1C 408579002 CHXCFYYVMBBCAK-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1)C(=O)NC1CCCCC1 408593983 RCQWHXMBVQGYCO-CQSZACIVSA-N 471.406 5.010 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)C(=O)c2c(-c3ccc(Cl)cc3)cc3ccccn23)cc1 408620928 MWMIBNBMXCMXOD-UHFFFAOYSA-N 474.944 6.038 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2Oc2ccccc2)cc1 408631094 ZYFQFAZEQLWKAW-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)ccc1Br 408661647 GBZXWQKOUJSNGY-UHFFFAOYSA-N 495.373 5.384 0 40 JKAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]21 408687288 UCIIXGHGTDCYOT-MJWYBRSISA-N 477.775 5.401 0 40 JKAB CSCC[C@@H](C(=O)N1CCCCCC1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 408689897 ZMZGHHHDZPDBFR-JTQLQIEISA-N 498.259 5.421 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(Cl)cc3)n2)cc1 408693839 FTWRQAMPFKDOON-UHFFFAOYSA-N 497.780 6.001 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Br)cc2)nc1-c1cccc(Cl)c1 408694666 LNXLZXLDXPCUJX-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)c(Cl)c1 408826847 LLDLIJPFQSZYBS-UHFFFAOYSA-N 453.394 7.196 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2C)N[C@H]1c1cccc(Cl)c1Cl 408990137 MUAOMVOSSZWUMB-NRFANRHFSA-N 492.428 5.511 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N1CCc1ccccc1 409005602 GFVCGICRKBGJAD-HAHDFKILSA-N 484.404 6.851 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O 409010843 LVMQFVSOSGBDDL-OTGIAGGSSA-N 462.930 5.331 0 40 JKAB Clc1ccc(OCCCc2nnc(SCc3ccc(Br)cc3)o2)c(Cl)c1 409017513 RVWFWHUDULMFDP-UHFFFAOYSA-N 474.207 6.443 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C(=O)N1Cc1ccccc1F 409078525 IQXKVFWDAJXNSJ-MFKUBSTISA-N 470.475 5.790 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccc(Cl)cc2)cc1 409094299 DAZNKLKPHZBCAO-UHFFFAOYSA-N 490.843 7.586 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N1c1cccc(Cl)c1 409101843 ZDBSAHADQVEYOO-SRZZPIQSSA-N 473.743 6.323 0 40 JKAB Cc1ccc(Cl)cc1NCc1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1 409112847 CHPYDOZCIPXVLH-UHFFFAOYSA-N 456.800 8.300 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(C)cc3)ccc3ccccc23)C1=O 409121971 ZMKZQIKZFZHARJ-QIWJOQEQSA-N 461.539 5.325 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)C2=O)c1 409153708 DTTXLBOOJMMISD-UDWIEESQSA-N 486.471 5.949 0 40 JKAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O 409168004 KQXIDAPUGPQZQY-UDWIEESQSA-N 452.919 5.177 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 409175054 YUJHVGVCIAOFLE-WUXMJOGZSA-N 481.788 6.100 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c[nH]c4ccc(Br)cc34)C2=O)c(C)c1 409177578 CGJMLAFFDJXOFT-UWVJOHFNSA-N 484.375 5.222 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O 409212608 RIDMROBQWOVJSE-LTNVFZTJSA-N 482.989 5.721 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409228546 BJPMQVPJMYYQGP-HZHRSRAPSA-N 498.000 6.154 0 40 JKAB O=C1N/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C(=O)N1Cc1ccccc1 409234568 LQJGVCDDEDVTNH-WOJGMQOQSA-N 489.778 5.940 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 409235391 PAHMDZLRTGLDRV-LBPRGKRZSA-N 481.323 5.052 0 40 JKAB CCN(CC)c1ccc(-c2nc3ccccc3s2)c(OCc2ccc(Cl)cc2Cl)c1 409258524 VHXMYUZZDQPWMN-UHFFFAOYSA-N 457.426 7.695 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(C)C)cc2)C1=O 409357730 JPIDFIFHFDKYIW-JMIUGGIZSA-N 458.967 5.358 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2ccc(C)cc2C)cc1 409370812 UJUHKPQZCRYJHW-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1 523284689 ZPWGNWLSXCSVEP-UHFFFAOYSA-N 496.394 5.604 0 40 JKAB CCCCc1ccc(-c2c(C(=O)O)n(Cc3ccccc3OC(F)(F)F)c3ccccc23)cc1 585090188 GKYWPTNQRRTJLA-UHFFFAOYSA-N 467.487 7.296 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC[C@H](c4cc5ccccc5c(O)n4)C3)c2C)cc1 585294017 HFEAQTWCTULNTF-QFIPXVFZSA-N 452.554 5.944 0 40 JKAB O=C(O)c1ccc2c(c1)CN(CCCc1ccccc1)CCCCCCCN2C(=O)c1cccnc1 643583833 CJLGFLZVKDXWFF-UHFFFAOYSA-N 485.628 5.826 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@H]1CN(C(=O)c2cccc(-c3ccncc3)c2)CC(F)(F)C1 644164590 MKJLDLGLVZUENS-LJQANCHMSA-N 455.892 5.138 0 40 JKAB COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1OC 1614467132 QJLPXAZWQNVILW-XNJKEXIVSA-N 463.618 5.735 0 40 JKAB CCCCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(OC)cc3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 2037872919 ZDXHDNNHSMMZNT-BPJRBCGYSA-N 470.562 5.271 0 40 JKAB COCC(=O)N1CCCCCCCCN(S(=O)(=O)Cc2ccccc2Cl)Cc2ccccc21 2037885062 VUAQMHMGWMRBKH-UHFFFAOYSA-N 493.069 5.006 0 40 JKAB CC/C(=C(/CC)c1ccc(OC(=O)c2ccco2)cc1)c1ccc(OC(=O)c2ccco2)cc1 537772 VUDMUAVGKIZQRY-WCWDXBQESA-N 456.494 7.042 0 40 JKAB in-man Nc1c(C(=O)Nc2ccccc2I)sc2nc3c(cc12)CCCCC3 691575 RMRBMGXJCNVFGB-UHFFFAOYSA-N 463.344 5.004 0 40 JKAB O=C(c1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1)N1CCOCC1 851850 AZMQRGBPSYCRDO-UHFFFAOYSA-N 489.373 5.275 0 40 JKAB COC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 868896 MYDPHKNUUCXSOM-UHFFFAOYSA-N 470.978 5.629 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(F)cc3)cc2c1 875280 CYMJSXUFFIKFCP-UHFFFAOYSA-N 463.553 5.768 0 40 JKAB COc1ccc(-n2c(CNc3ccc(C)c(Cl)c3)nnc2SCC(=O)Nc2ccccc2)cc1 900332 PYRYJVJEQIWBLI-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB Cc1cc(F)ccc1NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 920118 NODOXFWQHKRRFN-UHFFFAOYSA-N 479.455 5.460 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2cccc(F)c2)cc1 921819 BMPGCYKFKAPXQY-AREMUKBSSA-N 474.580 5.576 0 40 JKAB COc1ccc2cc(CN(Cc3ccccc3OC)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 928141 QKKJNAUKCNEJAS-UHFFFAOYSA-N 494.016 5.598 0 40 JKAB CCOc1ccc([C@@]2(O)c3ccccc3-c3ccccc3[C@]2(O)c2ccc(OCC)cc2)cc1 1661421 BWBGCCNQWGQCPW-LOYHVIPDSA-N 452.550 5.636 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1ccccc1C 1944199 YOJVVHBYSREIOG-UHFFFAOYSA-N 474.376 5.680 0 40 JKAB CC(C)COC(=O)c1cc(-c2cc(C(=O)OCC(C)C)c3ccccc3n2)nc2ccccc12 2026162 ZFWBHYQVESIEHJ-UHFFFAOYSA-N 456.542 6.076 0 40 JKAB COC(=O)c1c(NC(=O)c2sc3cc(F)ccc3c2Cl)sc(C)c1-c1ccc(C)cc1 2088396 UPTYRKBJOADPSS-UHFFFAOYSA-N 473.978 7.078 0 40 JKAB COc1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccc(C2CCCCC2)cc1 2170766 PFDUEQBRMQGZAT-UHFFFAOYSA-N 469.503 7.806 0 40 JKAB CCOC(=O)C1=NN(c2ccc(C)cc2)[C@]2(S1)SC(C(=O)OCC)=C(C)N2c1ccccc1 2192160 PRCPUAHUMGBULR-DEOSSOPVSA-N 483.615 5.084 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 2228730 DCDONOAJDKVOAD-WBVHZDCISA-N 489.712 6.756 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)cc2)cc1Cl 2254136 SPDLWRUHIVKMDX-UHFFFAOYSA-N 484.733 6.341 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2Cl)n([C@@H](C)c2ccccc2)c2nc3ccccc3nc12 2287264 WZWDIMSYTZQGKS-KRWDZBQOSA-N 498.970 6.276 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCc1ccccc1-2 2331745 YVYDDIZDKPXRGO-UHFFFAOYSA-N 456.361 5.705 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(C)cc4)N2N1)[C@@H](c1ccc(C(C)C)cc1)Oc1ccc(C)cc13 2344058 HBEJFVMZQYKYJQ-WUFINQPMSA-N 494.664 6.922 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c23)cc1 2374786 LIERRDWEFWLPAQ-UHFFFAOYSA-N 493.963 7.070 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)Nc1cccc(C(F)(F)F)c1 2436533 JKADRZQDNGWJJZ-UHFFFAOYSA-N 488.491 5.248 0 40 JKAB Cc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc(Oc4ccccc4)cc1)C(=O)N3C(C)(C)C[C@H]2C 2439059 YOGRBDYBDHCTJQ-SONOPUAISA-N 484.621 6.353 0 40 JKAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CCN2c3ccccc3Sc3ccccc32)c1C 2618439 JOOWJRXNNURPST-KRWDZBQOSA-N 478.570 5.226 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)NCCc1ccc(F)cc1 2619350 DKSNZBACHKUHKG-UHFFFAOYSA-N 480.996 5.237 0 40 JKAB Fc1ccccc1N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 2714476 UNOVYWXOYREPRR-UHFFFAOYSA-N 483.978 6.207 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3c([nH]c4ccccc43)c2=O)cc1 2720659 ZXGPRBIHODXXGT-UHFFFAOYSA-N 480.593 5.247 0 40 JKAB Cc1nn(CCCn2c(SCc3ccc(F)cc3)nc3ccccc3c2=O)c(C)c1Cl 2733958 UFJQCEGDCNXBJM-UHFFFAOYSA-N 456.974 5.385 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc(-c2cccc(Br)c2)nc2ccccc12 2752301 CPVHHMIYDBOFMB-UHFFFAOYSA-N 482.175 6.679 0 40 JKAB COc1ccccc1NCC(=O)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1 2887753 FUNNTKMGIRYHNW-UHFFFAOYSA-N 455.889 5.465 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4Cl)cc3N2)cc1OC 3012156 LVFLAGQWYLUHLN-KXBFYZLASA-N 480.874 5.466 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C)c4C)c3N2)cc1OC 3012539 FUCVTFODCIHGFF-WIYYLYMNSA-N 474.483 5.430 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2c(Cl)cccc2Cl)cc1 3224183 HLNJPIURIFAQCI-UHFFFAOYSA-N 453.325 6.212 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 3275377 GLEUARADSXRZHV-PMERELPUSA-N 490.603 6.392 0 40 JKAB C[C@H](OC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)C(=O)N1CCCc2ccccc21 3302645 SYWKWPLDVGTPTD-KRWDZBQOSA-N 468.475 5.974 0 40 JKAB COc1ccc(N(CCC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(C)c(C)c2)cc1 3350792 IPOQYLIGRDNZEF-UHFFFAOYSA-N 490.984 5.329 0 40 JKAB Cc1oc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2c1C(=O)OCc1ccccc1 3368358 MUABINXUQMIQJN-UHFFFAOYSA-N 490.364 6.206 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)Nc1ccc(Br)cc1 3372933 QXNZNRSJDMRVMS-UHFFFAOYSA-N 497.393 5.626 0 40 JKAB CCCCN(CCCC)c1ccc(S(=O)(=O)c2ccc(N(CCCC)CCCC)cc2)cc1 4367274 CXUHMQRRRBMKSJ-UHFFFAOYSA-N 472.739 7.333 0 40 JKAB Cc1cccc(C)c1-n1nnnc1[C@H](Nc1ccc(I)cc1)c1ccccc1 6443504 KJHXDCWXQJLUKS-HXUWFJFHSA-N 481.341 5.085 0 40 JKAB Cc1cccc(N2C[C@H](c3nc4ccccc4n3Cc3ccc(Cl)cc3Cl)CC2=O)c1 8752190 ZOILVUMGCOJFHP-GOSISDBHSA-N 450.369 6.220 0 40 JKAB C[C@H]1C[C@H](NC(=O)NCCCCCCNC(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1 8767928 RSXICVZWVHYNBS-MYGLTJDJSA-N 450.712 5.575 0 40 JKAB CSc1ccc([C@H](CC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(Br)c2)cc1 8783293 AAUGNXNWZWVJKX-DEOSSOPVSA-N 482.487 7.895 0 40 JKAB Cc1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cccc1-c1nc2ccccc2o1 8832895 PSDDNMRYBNPGRF-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cc2ccccc2c1Br 8835792 AVMIQMHNTBAYQB-UHFFFAOYSA-N 484.419 5.338 0 40 JKAB Cc1ccc(Cn2c(N)c(S(=O)(=O)c3cc(Cl)ccc3Cl)c3nc4ccccc4nc32)cc1 8871059 DRRPXXCJOKATSQ-UHFFFAOYSA-N 497.407 5.663 0 40 JKAB CCc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3)nn12 8901262 XCAVHDDLONWSKE-UHFFFAOYSA-N 484.368 6.234 0 40 JKAB CCCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)cc1 8923716 LMBMPYZCEZEGLY-AREMUKBSSA-N 468.380 5.953 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cccc3cccnc23)cc2ccccc2c1Br 9064826 OWVRMINZXONKLN-UHFFFAOYSA-N 466.360 5.286 0 40 JKAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1nc(-c2cccc3ccccc23)cs1 9087054 MCUYRBLOFHFVMK-UHFFFAOYSA-N 498.427 5.861 0 40 JKAB C=Cc1ccc(CSc2nc(-c3cccc(OC)c3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116487 GFRJAZHOIWUGBV-UHFFFAOYSA-N 483.593 5.980 0 40 JKAB CCc1ccc(NC(=O)[C@H](CC)Sc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)cc1 9152111 MNSDOEIPRFIYRU-NRFANRHFSA-N 498.674 5.087 0 40 JKAB COc1cccc(CNC(=O)CCc2c(C)c3cc4c(C(C)(C)C)coc4c(C)c3oc2=O)c1 9198975 SUVVKDBSDCFGEW-UHFFFAOYSA-N 461.558 5.711 0 40 JKAB O=c1c(Cl)c(Oc2ccc(Br)cc2Br)cnn1-c1nc2ccccc2[nH]1 9202426 MRHMSYLROYKVPS-UHFFFAOYSA-N 496.546 5.080 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1 9246267 BQVYXMTZMDHYIX-UHFFFAOYSA-N 479.440 5.028 0 40 JKAB CCOc1ccc(-c2nnc(S[C@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)n2N)cc1 9255367 LGVVHVPGPNKVQC-QHCPKHFHSA-N 473.602 5.147 0 40 JKAB COc1cc(C(=O)Oc2ccc3c(=O)c(-c4c(F)cccc4Cl)c(C)oc3c2)cc(OC)c1OC 9256881 HYBYORIMLSPVQI-UHFFFAOYSA-N 498.890 5.806 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)c(C)n1C[C@H]1CCCO1 9284646 OYXWYHKRQFEPAA-OAHLLOKOSA-N 488.034 6.177 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(N(C)C)cc1 9327381 HWSHRYFTGHYBCB-ASWRIOGKSA-N 472.610 5.891 0 40 JKAB COCCNC(=O)c1c(NC(=O)Cc2coc3ccc(C(C)C)cc23)sc2c1CCCC2 9430896 QUCBEHKQBGNXQN-UHFFFAOYSA-N 454.592 5.054 0 40 JKAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCc1cc(=O)oc2cc3c(cc12)CCC3 9442796 IGQGTRHTHFVUQK-MRXNPFEDSA-N 495.576 5.091 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)NC4CCCCC4)c23)CO1 9449387 GZFQLHFEUANQMI-OAQYLSRUSA-N 451.683 5.196 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1c2ccccc2SC[C@@H]1c1ccccc1 9646384 WTAOYNBIYOEALU-HXUWFJFHSA-N 463.559 5.848 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC[C@H]3CCCO3)cc2)cc1 9689869 OIBVDTRVTGHFLA-OAQYLSRUSA-N 498.626 5.019 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nccn1-c1ccc(C)c(C)c1 9731240 ONRHFHQAQZEIMT-UHFFFAOYSA-N 467.620 5.132 0 40 JKAB COC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccccc2c1=O 9883461 NYBFIWJHZSPOBN-CHWSQXEVSA-N 499.942 5.395 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1NC(=O)c1ccc(Cl)cc1Cl 10060051 BRLRINYPPSFWQI-UHFFFAOYSA-N 495.384 5.372 0 40 JKAB COc1cccc(N(C(C)=O)c2nc([C@@H]3Nc4ccccc4C(=O)N3Cc3ccco3)cs2)c1 11036055 DPPKYPLMEKZLBI-HSZRJFAPSA-N 474.542 5.196 0 40 JKAB CCCCC(=O)O[C@@H]1CC[C@H]2[C@H]3CCc4cc(OCc5ccc(F)cc5)ccc4[C@@H]3CC[C@@]21C 11865805 IYDDXZIYBLCCFG-UFEOFEBPSA-N 464.621 7.363 0 40 JKAB Cc1nc2ccccc2c(C)c1CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 11957154 ZJMBOHVNUMIMHH-UHFFFAOYSA-N 464.613 5.355 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)o4)=NN32)cc1 12194866 FQJOJXZXRFUSOX-UGKGYDQZSA-N 467.319 5.379 0 40 JKAB COc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1OC 12321040 WFOVCGSBMGTVGH-PXDATVDWSA-N 469.368 6.561 0 40 JKAB COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc(-c3ccc(Cl)cc3)cs2)cc1OC 12441838 XTPOEYQFVIZCAE-UHFFFAOYSA-N 468.966 5.156 0 40 JKAB Cc1ccc(-n2nnnc2CSc2ncnc3sc4c(c23)CC[C@H](C(C)(C)C)C4)cc1 12467875 XLLNRWYBWBIFJL-HNNXBMFYSA-N 450.637 5.419 0 40 JKAB Cc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3ccccc3F)C2)cc1 12498728 XTHJEYZZOWCEPF-MUUNZHRXSA-N 492.985 7.753 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NS(=O)(=O)c1ccc(C(C)C)cc1 12546668 RQIMLQIVFKAIJT-UHFFFAOYSA-N 495.022 5.074 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)c1ccccc1SCC(=O)N1CCCC1 12569496 NVUXKCIRHZVGIK-UHFFFAOYSA-N 477.655 5.656 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccccc1)n2-c1ccccc1OC 12578169 RVOFYBCHNNPMKC-UHFFFAOYSA-N 481.643 5.357 0 40 JKAB Cc1sc2nc(SCC(=O)N(c3ccccc3)C(C)C)n(-c3ccccc3)c(=O)c2c1C 12637810 YHMZUOAWIITSCM-UHFFFAOYSA-N 463.628 5.598 0 40 JKAB Cc1c(Cl)c(COC(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)nc2ccccc12 12643972 VLJGCZCVBTUOFB-UHFFFAOYSA-N 482.392 6.916 0 40 JKAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)Cc2c(Cl)nc3sccn23)c1 12765047 WDIKRUNFXWIAED-UHFFFAOYSA-N 477.977 5.183 0 40 JKAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N1c2ccccc2SC[C@@H]1c1ccccc1 12768137 BUTPBLHSACUMST-PKOBYXMFSA-N 484.672 5.101 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1 13039100 SKVGRDCCEWKNOH-UHFFFAOYSA-N 489.549 5.198 0 40 JKAB Cc1cccc(OCC(=O)N(C[C@@H]2CCCO2)c2nc(-c3ccc(Cl)cc3Cl)cs2)c1 13041336 LCUXVZMNZHDBMK-SFHVURJKSA-N 477.413 6.016 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 13071009 AJGIJUBRDWMNHD-IAGOWNOFSA-N 454.617 5.535 0 40 JKAB CCOc1ccc(CN(C)Cn2nc(-c3ccccc3F)n(-c3ccc(C)cc3)c2=S)cc1OC 13072140 BGWZNMGBMLASTH-UHFFFAOYSA-N 492.620 6.015 0 40 JKAB C[C@H](OC(=O)Cc1ccc(F)cc1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 13075006 PEYUEZHENNPWRB-NSHDSACASA-N 453.322 5.369 0 40 JKAB NC(=O)N[C@@H](CC(=O)OCc1csc(-c2ccccc2)n1)c1cccc(Oc2ccccc2)c1 13134686 PALZWIYTLJLSAC-QHCPKHFHSA-N 473.554 5.445 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C 13149352 RZTBIPHIQRCQAP-UHFFFAOYSA-N 452.027 6.219 0 40 JKAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 13164656 PGKRBXWSDJSPTQ-UHFFFAOYSA-N 497.715 5.796 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494757 DDXCWZYLZALSPX-MHZLTWQESA-N 492.627 5.333 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1OC)Cc1cc2cc(C)ccc2[nH]c1=O 13495364 FDKPSFSFWBGGRX-VWLOTQADSA-N 486.620 5.100 0 40 JKAB CCOC(=O)CCC(=O)Nc1cc2nc(C)n(Cc3ccc(-c4cccc(OC)c4)cc3)c2nc1C 13500056 PIZVPKHPZCABEQ-UHFFFAOYSA-N 486.572 5.054 0 40 JKAB CC(C)(C)c1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)CCc4ccccc4)cc3c2=O)cc1 13513554 WCKLCRKLQQYMGA-UHFFFAOYSA-N 479.624 6.191 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@H]2C1=O 13712291 YFEBEVINXQOVED-FSSWDIPSSA-N 497.776 5.462 0 40 JKAB CC[C@@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13715002 YQNMXGLXZPZKIY-INIZCTEOSA-N 470.205 5.484 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccccc2)[C@H]3c2ccc(OC)cc2)cc1 13894375 VNLUUCQIFDRKTL-OKERLHIUSA-N 452.554 6.141 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)cc1 14274704 OSXYQUSSSXGZDB-UHFFFAOYSA-N 480.387 5.947 0 40 JKAB Cc1nn(-c2nc3ccccc3[nH]2)c2c1[C@H](c1ccc(OCc3ccc(F)cc3)cc1)CC(=O)N2 15084795 OYHXWHPWXIEBOL-NRFANRHFSA-N 467.504 5.249 0 40 JKAB CC[C@H]1CCCCN1CC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C)c1)CC[C@H](C(C)(C)C)C2 15946718 DNSDVZRCKQMJSK-UNMCSNQZSA-N 495.733 6.663 0 40 JKAB COc1ccc(C(=O)Oc2ccc([C@@H]3N=C(O)c4c(sc5c4CC[C@H](C)C5)N3)cc2OC)cc1 15947860 VVTPZFGLPVEKBM-LFVRLGFBSA-N 478.570 5.538 0 40 JKAB CCC[C@H](C)C(=O)Nc1ccc(C2(c3ccc(NC(=O)[C@@H](C)CCC)cc3)CCCCC2)cc1 16043847 TUUIOECGQNJRHS-GOTSBHOMSA-N 462.678 7.686 0 40 JKAB CC[C@@H](C)c1ccccc1OCCOc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OC 16185247 TVGSQZVOGVKYSZ-RMQQKZCOSA-N 471.553 6.011 0 40 JKAB Fc1ccc(CNCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 16401613 DRJXFFXQFMEAKQ-UHFFFAOYSA-N 469.181 6.764 0 40 JKAB O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(I)cc1 16429637 JXYOPQYHQJAYRR-UHFFFAOYSA-N 499.786 5.195 0 40 JKAB O=C(Nc1ccccc1Cl)c1cc(-c2ccc3c(c2)OCCO3)nc2ccc(Cl)cc12 16450394 DBHQCKRWDXJLCJ-UHFFFAOYSA-N 451.309 6.232 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccc(C)cc4)c3)nc2c1 16610979 JPBWCLRIPGAJME-GOSISDBHSA-N 473.598 6.209 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)c1 17733270 MYXYMIMLZPQLJX-HNNXBMFYSA-N 472.950 5.071 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)c1 17988493 CMJIHECBGHQJOF-GPUOULLFSA-N 452.554 5.629 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=O)CCCc4nc(-c5ccccc5Cl)no4)cc3)nc2c1 19816295 YPRMXUDUCXRFHL-UHFFFAOYSA-N 472.932 6.468 0 40 JKAB C[C@H](CCc1ccccc1)Nc1ncnc2c1sc1nc(N3CCCCC3)c3c(c12)CCCC3 20064490 CZNALKDZQJCNLQ-LJQANCHMSA-N 471.674 6.542 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)Nc2nccs2)cc1 20103074 OHXWEYBFROIBOX-UHFFFAOYSA-N 450.347 5.500 0 40 JKAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 20458097 QHEMRSSOXSHQPG-HXUWFJFHSA-N 466.581 6.796 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@@H](c3ccccc3)C2)cc1 20491377 JJNDZQDBMDYEGU-FTJBHMTQSA-N 496.636 5.790 0 40 JKAB CN1CCc2c(sc3nc(SCc4ccc(Cl)c(Cl)c4)n(C4CCCCC4)c(=O)c23)C1 20827736 DZIWOQGXHVWLIO-UHFFFAOYSA-N 494.513 6.550 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc5ccccc45)c3)oc2cc1C 21578995 CDLJIJLVAZWXKE-UHFFFAOYSA-N 465.578 6.700 0 40 JKAB CC[C@H](C)[C@@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3F)N2C1=O 21936651 UDEQFDJIGZXUEQ-JMERFSKESA-N 472.973 5.244 0 40 JKAB CCOc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 22074179 PYAQKKVAWAEOFE-QGZVFWFLSA-N 458.371 6.417 0 40 JKAB COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCc1cccc(C)c1 22111178 HVNRGPSUYIXCSO-UHFFFAOYSA-N 462.575 5.256 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 22273837 RYQGILLWCHDDIA-UHFFFAOYSA-N 472.566 5.621 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N4CCC(C)CC4)c(Cl)c3)o2)cc1Cl 22705412 OCZUOCBARSGAEN-JXMROGBWSA-N 469.412 7.450 0 40 JKAB COc1ccc(-c2nn(Cc3ccccc3C)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 22715531 YMSSTCIHXRCVPK-UHFFFAOYSA-N 478.976 6.262 0 40 JKAB CCCCC(=O)Nc1ccc2oc(-c3cc(I)ccc3Br)nc2c1 22819972 KFEMBOOWDZBOEC-UHFFFAOYSA-N 499.146 5.991 0 40 JKAB CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)C2(Cc3nc4ccccc4s3)CCCC2)s1 23292297 IVDPXXWJJVAZTR-UHFFFAOYSA-N 498.670 5.549 0 40 JKAB COc1ccc(N2C(=O)/C(=C\N[C@H](C)C34CC5CC(CC(C5)C3)C4)c3ccccc3C2=O)cc1OC 23409105 HZCAUZBDQLODHJ-JSEZEMGNSA-N 486.612 5.426 0 40 JKAB Cc1nc(-c2ccc(CNC(=O)[C@@H]3CCCN(C(=O)c4cccc5ccccc45)C3)o2)cs1 24247616 REMUFYHKHHOHFP-LJQANCHMSA-N 459.571 5.033 0 40 JKAB O=C(Nc1ccccc1C(=O)OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccccc1 24522330 BWQAGTKCFXLSJG-UHFFFAOYSA-N 471.534 5.129 0 40 JKAB CC(C)(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)cc1 26441819 IQUWJQJMWFRVLA-UHFFFAOYSA-N 472.614 5.875 0 40 JKAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1cccc(F)c1)Cc1ccco1 27989445 IXVIQILFIVFOPI-UHFFFAOYSA-N 456.267 5.130 0 40 JKAB O=C(Nc1ccc(-c2nc3cnccc3o2)c(O)c1)c1ccc(-c2ccc(Br)cc2)o1 32105275 RIZKEEKRUZWFAL-UHFFFAOYSA-N 476.286 5.870 0 40 JKAB C=Cc1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CCCC3)cc2)cc1 33058667 QJFYMIFSDMDKDF-UHFFFAOYSA-N 495.648 6.053 0 40 JKAB COc1cccc(-n2c(SCc3cc(C)ccc3C)nc3cc(C(=O)N4CCCC4)ccc3c2=O)c1 33078068 ANSKTYVQMDDQAV-UHFFFAOYSA-N 499.636 5.539 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Cl)cc3)cc2Br)cc1 33389267 TXSAKKJUAIMNFF-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 33986103 VQLULFBGTFJDEB-LSEHKVPYSA-N 454.739 8.372 0 40 JKAB biogenic O=C(NC[C@H]1CCC[C@H](CNC(=O)N[C@@H]2CCCc3ccccc32)C1)N[C@H]1CCCc2ccccc21 35196470 UXJXXVYKGRSNLT-TVCBXBRYSA-N 488.676 5.546 0 40 JKAB COc1cccc(-c2nc3c(-c4ccc(Cl)cc4)cnn3c3c2CCCCCCCCCC3)c1 35323967 XXQJZDAPQFHBCU-UHFFFAOYSA-N 474.048 7.945 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)NC1CCCCC1 35352448 ZJFCBUOBHOJEHX-UHFFFAOYSA-N 476.642 5.449 0 40 JKAB COc1ccc(CCn2cnc3c4cc(F)ccc4n(Cc4cccc(Cl)c4)c3c2=O)cc1OC 35400392 VAKOUUOMJNPUDE-UHFFFAOYSA-N 491.950 5.452 0 40 JKAB O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S[C@@H](c2ccccc2)N1c1ccccc1 39988996 PNCURTUQSCEHLA-SJJVXOANSA-N 478.400 8.073 0 40 JKAB Cc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c(C)c1 44841280 YYRFJVNLOCCFRV-ROUUACIJSA-N 483.461 5.029 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)c(OC)c1 46078888 QFOABTXORUVWBK-UHFFFAOYSA-N 450.922 5.203 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccco3)cc2c1 57530882 CFSRTWPLSBNNFA-AREMUKBSSA-N 496.615 5.271 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1F 59418212 JWYAEDGTHRBSLD-YDZHTSKRSA-N 483.948 6.698 0 40 JKAB COc1ccc(C2=Nc3ccccc3N=C(SCC(=O)Nc3ccc(Cl)cc3F)C2)cc1 62006726 LUTILMYXZUHNDR-UHFFFAOYSA-N 467.953 6.414 0 40 JKAB Clc1cc(-c2nc3cc(-c4ccccc4)cc(Br)c3o2)ccc1Br 62701258 LGVQMUMIRHITOE-UHFFFAOYSA-N 463.556 7.340 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(C)c1C 67217179 ZOPVJAREJYFFTN-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccccc1C(=O)Nc1ccccc1 95481904 IRCPMXJPFJMZAL-UHFFFAOYSA-N 460.921 5.604 0 40 JKAB Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](NCc5ccc(Cl)cc5)C4=O)cc3)sc2c1 95483051 ZYAVOWVYRADWDJ-OAQYLSRUSA-N 461.974 5.347 0 40 JKAB COC(=O)C[C@H](c1ccc(OC)cc1)c1c(OC)ccc2c(=O)c(-c3ccc(OC)cc3)coc12 96114664 PYOYTUNZNDNATB-JOCHJYFZSA-N 474.509 5.181 0 40 JKAB biogenic COC(=O)C[C@H](c1ccc(Br)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115396 KRACXGHKYZFEMC-LJQANCHMSA-N 495.325 5.329 0 40 JKAB biogenic CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc(Cl)c3)CC(O)=C2[C@@H]1c1ccc(C)cc1 102487190 YWMKWXWZIVCSFE-PBBNMVCDSA-N 471.000 7.609 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccc(C)cc4)C3=C(O)C2)cc1OC 104156008 RIEGWUUUQRRQJT-RCRUUEGKSA-N 482.580 6.582 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2cccc(Cl)c2)cc1 138130004 GLWQFAZONOYRHQ-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)(C)C 222679004 CEIVDJQKUVVUJW-SFHVURJKSA-N 491.495 5.323 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)cc1OCC 222704366 ASSSKMOJHDWCSJ-NRFANRHFSA-N 468.638 5.057 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 222723876 LZPJOFHJBCGTTL-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 222749112 QNNXBABEGNIYNZ-NRFANRHFSA-N 485.452 5.698 0 40 JKAB O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(CSc2ccc(Cl)cc2)cc1 223147962 UFTXFPJVBABSAJ-UHFFFAOYSA-N 452.019 6.111 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 223182128 RAOOXIUJEFHXFV-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 223315921 SIEAXRSNIIWZIS-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 223409562 NLKSZKBMNUTKLR-RUZDIDTESA-N 450.966 5.145 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 223451420 RDBVOILGVBZDAF-NRFANRHFSA-N 481.489 6.198 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 223652688 ZRIQOUHYTVDLRQ-RXFWQSSRSA-N 497.010 5.413 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 223842197 DHMRNERBSLQPJW-FQEVSTJZSA-N 485.839 5.749 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223913510 YBKAYHIFNYCQIZ-IZZNHLLZSA-N 489.044 6.547 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(N2Cc3ccccc3C2)nc1 223916960 OXSBCVVZFRZBPS-UHFFFAOYSA-N 460.990 6.002 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 224014867 MEBJCDGHSVDMIY-ZBLYBZFDSA-N 493.047 5.446 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3)o2)N1c1ccc2c(c1)OCO2 224028645 AFTLRLWQHVFTGV-DNQXCXABSA-N 475.957 5.901 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 224055289 IXTCAKRZVUXZRS-HHHXNRCGSA-N 493.047 5.502 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)ccc1NC(=O)C(C)C 224078760 XNULWUVDJOEDJB-RTWAWAEBSA-N 471.051 5.877 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c2ccccc2O1 224194190 SSTCILOIXKWHSY-MHZLTWQESA-N 454.614 6.057 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 224375455 PASDNYARETWSGD-VSGBNLITSA-N 481.669 6.239 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1ccccc1 224462584 ZVGGNNRSLKOFCY-IZZNHLLZSA-N 473.045 6.379 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1cccc(Cl)c1 224494118 BGEUJPVQRLURDX-UHFFFAOYSA-N 473.956 7.362 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1COc1ccc(C(C)(C)C)cc1 224523167 DIFYBAYJDAOMSI-UHFFFAOYSA-N 463.574 6.231 0 40 JKAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCN(Cc2cccc(Cl)c2Cl)CC1 224541541 TUTBBXNMWUOJHI-UHFFFAOYSA-N 454.401 5.830 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(OC)cc2)cc1COc1ccc(-c2ccccc2)cc1 224551795 HTICOWQONKZTMM-UHFFFAOYSA-N 467.565 6.270 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccccn2)N1c1ccc(Oc2ccccc2)cc1 224626596 VXSJAUUQACLNGN-NSOVKSMOSA-N 489.604 6.237 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1cccc2ccccc12 224634766 JZWLFNKPZLZJNF-UHFFFAOYSA-N 484.571 5.919 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 224845672 VIIFEQJUZRCUKZ-NRFANRHFSA-N 465.421 5.260 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)C3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)s2)cc1 224884994 CYIFRBORWKKUBB-UHFFFAOYSA-N 461.418 5.671 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 224931098 LWXVGWVTJVZTPY-SANMLTNESA-N 478.633 5.224 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 224934740 SMNWABRGGJLABG-GOSISDBHSA-N 465.421 5.404 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 224944202 XEHDNLRQOFAYEI-QGZVFWFLSA-N 465.421 5.439 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br 224998741 IXOOYGDAODGDIM-OALUTQOASA-N 489.454 5.283 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)ccc1NC(=O)C(C)(C)C 225098883 DUVIFMUBJGRQGF-RPWUZVMVSA-N 491.661 5.207 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1C 225165761 GQLSMVRKJOVSAA-KAYWLYCHSA-N 499.615 5.845 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225212984 JPXAOQCHJOPWDN-XMMPIXPASA-N 484.612 5.032 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1 225216785 FNTAKVUVPCIYRF-KRWDZBQOSA-N 491.857 5.511 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225222396 YDPUNTMXURFMLB-OAQYLSRUSA-N 451.007 5.046 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl 225231357 NEGKATXVGDKYFJ-OAHLLOKOSA-N 483.809 5.118 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 225287557 OBLKXCZUYGOXKC-SANMLTNESA-N 479.020 5.275 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 225307170 PMCMVBDCTMVCEF-RBUKOAKNSA-N 477.476 6.381 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 225308844 JVMSHKPLLONZQE-RBUKOAKNSA-N 485.455 6.411 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 225342059 HVWXXPYXPHQIKF-MHZLTWQESA-N 460.593 5.233 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 225360771 KZIJSHQRYIBRGK-OAQYLSRUSA-N 451.394 5.014 0 40 JKAB COC(C)(C)CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1Cl 225530567 MDQACOGRRNBNLR-UHFFFAOYSA-N 484.851 7.291 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)cc1 225532950 QUTRZYPFQYCPMO-KAYWLYCHSA-N 481.625 5.182 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c2ccccc2O1 225573599 UMRMKGGEDHEHRJ-HSZRJFAPSA-N 459.005 5.890 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1)Nc1ccccc1F 225616330 PZFDHZWAPAGMGK-CLJLJLNGSA-N 491.636 5.529 0 40 JKAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225746627 CDPIETYZRAVQAC-HSZRJFAPSA-N 496.654 5.186 0 40 JKAB C[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)n2)C1 225999706 XGLKCOQEUFXKMD-MRXNPFEDSA-N 494.492 5.055 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC2(CC1)CO[C@@H](Cc1cccc(Cl)c1)C2 257293697 QQTAVVQCOVOVFK-QHCPKHFHSA-N 463.965 5.176 0 40 JKAB COc1ccccc1CN1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)c(OC)c1)CN2Cc1ccccc1 257309482 UBCUKTLHIYUGRR-ZONZVBGPSA-N 472.629 5.203 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(C[C@H](O)CC)n1 257333541 YBZBSMGJDRWTCV-HXUWFJFHSA-N 456.970 5.447 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2ccc(Cl)cc2)cc1 260917278 CWWULWKKOJSGAX-LJQANCHMSA-N 483.033 5.210 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 408543287 CNBJOUOEZGLDQS-UHFFFAOYSA-N 456.995 6.044 0 40 JKAB COc1cc(C(=O)Nc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(C)cc1 408551373 CJUUEJGHNWTMQX-UHFFFAOYSA-N 495.200 6.904 0 40 JKAB O=C1CS[C@@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)N1c1ccc(Cl)cc1 408554466 CVWBHVXZSBOXKB-QFIPXVFZSA-N 464.801 7.004 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1OC 408554756 FITMDYNWPOMAQK-UHFFFAOYSA-N 484.552 6.126 0 40 JKAB CCc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(C)c3C)cc3cc(Cl)ccc32)cc1 408583207 ZKIZJKPSTGKHSU-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(Br)cc1F 408595090 KIXQXBQFWFMFJF-UHFFFAOYSA-N 493.402 5.126 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C1=O 408600991 IDCYITHEYLPDKD-NDENLUEZSA-N 477.941 5.438 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(Br)cc3C)cc2Cl)c1 408606448 ITDGKPIHQHLHFT-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C(\Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)O)o2)cc1 408632673 GSLNEKTZVRUWGB-UNOMPAQXSA-N 481.917 5.390 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)Nc5ccccc5)cc4)c3)C(=O)[C@H]2C1 408689073 YALWPJNREWEJOQ-RPBOFIJWSA-N 479.536 5.037 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1NC(=O)CC 408697322 IZNUOWNAHZYTJD-UHFFFAOYSA-N 451.759 5.195 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccc3ccccc3c2)c1 408723955 BAZOOOIXRPCZLO-UHFFFAOYSA-N 471.482 7.272 0 40 JKAB COC(=O)c1cccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)o2)c1C 408943892 ZMBZJNKAKDJKBB-XKZIYDEJSA-N 490.537 5.025 0 40 JKAB CCOc1ccccc1NC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(C)cc1 409005737 KPUVKTIWCMDMRL-UHFFFAOYSA-N 490.984 5.016 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1)Nc1ccc(F)c(Cl)c1 409097168 HSGTZVIQOCFLTJ-UHFFFAOYSA-N 491.350 6.250 0 40 JKAB CCOc1cc(CNc2ccccc2C)cc(I)c1OCc1ccc(C)cc1 409114844 LOIWBXSSMVHRFA-UHFFFAOYSA-N 487.381 6.498 0 40 JKAB CCCc1sc2nc(SCc3cccc(C)c3)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409114846 LOUQLPAPEDMDNP-UHFFFAOYSA-N 464.656 6.708 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccccc3-c3ccccc3)n2C)cc1C 409198099 XAEKFUGSCZALAB-MVJHLKBCSA-N 474.629 7.446 0 40 JKAB O=C1S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C(=O)N1CCc1ccccc1 409199735 CZZXTTXRAHGZRO-LDADJPATSA-N 455.898 5.340 0 40 JKAB CCOc1cc(CNc2ccc(F)cc2)cc(I)c1OCc1ccc(F)cc1 409200568 MRDSUZJCPADBJC-UHFFFAOYSA-N 495.307 6.159 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C1=O 409213288 UAEGPACQWCJQKZ-ZVHZXABRSA-N 475.566 5.654 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1ccc(C)cc1 409224748 MFMNYBNQKGFRCN-MFKUBSTISA-N 473.550 5.502 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O)Nc1cccc(F)c1 409238277 DBHXOOOJEFAKNU-WSDLNYQXSA-N 496.947 5.733 0 40 JKAB COc1c(Cl)ccc2c(Cl)c(C(=O)NCC(=O)Nc3ccc(C)c(Cl)c3)sc12 409378081 NEVLNYOAUHPGLT-UHFFFAOYSA-N 457.766 5.547 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(Cl)c(Cl)c2)cc1 409409633 PPHLBQABQSNOLY-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB Cc1ccc(CN(CCC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)cc2)O3)cc1 585268239 YDRKFGQIGQWAOX-MUUNZHRXSA-N 477.988 5.702 0 40 JKAB CC1=C[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)C(C)=C[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O 585660652 LAJRJVDLKYGLOO-CSUAELFFSA-N 498.620 5.502 0 40 JKAB biogenic,in-vitro CCN1CCCCN(C(=O)c2ccccc2F)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643551025 QCHJLSWKLMCVAZ-QHCPKHFHSA-N 474.576 5.214 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(F)cc3)CC2)C(=O)N1 643579747 IXIFNYUHYCKSDU-VWLOTQADSA-N 480.624 5.384 0 40 JKAB Cc1c(C(=O)N2CC[C@@H](Cc3cccc4ncccc34)C2)cccc1-c1ccc(OC(F)(F)F)cc1 643586826 DWWHQCLRDLTEBI-FQEVSTJZSA-N 490.525 6.814 0 40 JKAB Brc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)cc1 1857794746 JBMICMZSCBZLIW-UHFFFAOYSA-N 464.366 7.302 0 40 JKAB CC(C)n1nccc1C(=O)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1 2037884819 MJWNKAGYVBXPBA-UHFFFAOYSA-N 496.611 5.168 0 40 JKAB O=S(=O)(c1ccc2cccc3c2c1CC3)N1CCS[C@H]1c1ccc(Cl)cc1Cl 644325 XJTMKCXONMHFCY-NRFANRHFSA-N 450.412 5.682 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2-c2ccccc2)cc1 648198 CIIZFKGPIPMZLK-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(Br)c(C)c4)sc3n2)c1 661210 UQAUBEAYIIUOKT-UHFFFAOYSA-N 468.376 5.877 0 40 JKAB Cc1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1S(N)(=O)=O 709799 SBYXSZIHLCFQLQ-UHFFFAOYSA-N 490.919 5.164 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 829547 XJCRCEPRFNLXGF-UHFFFAOYSA-N 457.264 6.036 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(c2ccccc2)c2ccccc2)cc1 831409 AGTDHOYKUHXSEG-GDLZYMKVSA-N 487.603 5.974 0 40 JKAB biogenic COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccccc4)c(Cl)c3n2)cc1OC 848644 CXACVSJKUBQSRS-UHFFFAOYSA-N 490.869 5.016 0 40 JKAB Cn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccc(Br)cc1 862212 MQMBNTCKAQILIV-UHFFFAOYSA-N 453.365 5.129 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccccc1Cl 888345 GTVYVOVENXKCET-UHFFFAOYSA-N 485.396 5.884 0 40 JKAB COc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2cc1OC 895701 YGJDKLOSGMXEMV-UHFFFAOYSA-N 491.588 5.392 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2Cc2ccccc2)c1 916264 MLSYFFSIARRVMT-UHFFFAOYSA-N 472.614 5.561 0 40 JKAB Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 918349 QZNAZPBERGVESX-UHFFFAOYSA-N 498.440 5.261 0 40 JKAB COc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3ccccc3)n2-c2ccc(C)cc2)cc1 925388 XAKIZEXIQAFNJQ-IBGZPJMESA-N 473.602 5.316 0 40 JKAB CC1(C)Cc2nc3sc4c(OCC(=O)c5ccc(Br)cc5)ncnc4c3cc2CO1 1260274 NXJZGIVWCWHBAP-UHFFFAOYSA-N 484.375 5.115 0 40 JKAB COc1ccc(NC(=O)N(CCc2cccc(C)c2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 1327400 DWHBVJHAKNHVHS-UHFFFAOYSA-N 471.557 5.131 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F 1400954 AOIUAHHVWGIGEF-UHFFFAOYSA-N 496.436 5.963 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCc1ccc(OC)cc1 1818766 OSNWIRNJTREKSO-UHFFFAOYSA-N 472.537 6.080 0 40 JKAB biogenic O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)c1ccc(-c2ccccc2)cc1 2068374 FDABHYJVVUJNEI-UHFFFAOYSA-N 495.918 5.847 0 40 JKAB CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)c1sc2cc(F)ccc2c1Cl 2088390 VACHHTRREFREAI-UHFFFAOYSA-N 473.978 7.240 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2ccc(Cl)cc2C)cc1 2211186 CCXMFVYGEUHFFD-UHFFFAOYSA-N 464.949 5.130 0 40 JKAB Cc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Br)cc2)N2NC=NC2=N3)cc1 2256180 INDOVYBQIKSWLO-DNQXCXABSA-N 471.358 5.562 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)cc1 2411174 QXTFUVZUJVPLSX-AREMUKBSSA-N 471.528 5.852 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(C)cc2)c1 2451648 IQOZBAZQPMYXJZ-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB COc1cccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)c2ccccc2OC)CCCC3)c1 2651883 AQDALFHSDNQUTP-UHFFFAOYSA-N 490.603 6.968 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)c1C 2661135 BIRAMIYGKLLILU-UHFFFAOYSA-N 485.009 5.280 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)nc2ccccc2c1=O 2663642 MPNJNQOEASZYNM-UHFFFAOYSA-N 492.000 5.422 0 40 JKAB Cc1ccc(-c2c(OC(=O)COc3ccc(Br)cc3)ccc3oc(=O)sc23)cc1 2697080 NBLBGMFQJXNIBV-UHFFFAOYSA-N 471.328 5.577 0 40 JKAB COc1cccc([C@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2cccc(C)c2)c1OC 2707357 BICWMTOZIPICNC-DQEYMECFSA-N 452.514 5.164 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3c([nH]c4ccccc43)c2=O)cc1 2720665 UMQCFVWDXSUNES-UHFFFAOYSA-N 454.555 5.215 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(=O)OC)C1 2750487 GGPNSVZPSNDYKL-QGZVFWFLSA-N 470.594 6.517 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@@H](CC)C2 2754427 QEQFJBJDVRSDJR-QWHCGFSZSA-N 470.418 6.153 0 40 JKAB FC(F)(F)c1cnc(Sc2ncn(-c3ncc(C(F)(F)F)cc3Cl)n2)c(Cl)c1 3118813 MISWQJKIGODVJR-UHFFFAOYSA-N 460.190 5.553 0 40 JKAB CC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)Nc3ccccc3Oc3ccccc3)c2)cc1 3216565 IXTHYMAGTNCEOB-UHFFFAOYSA-N 481.504 5.867 0 40 JKAB aggregator O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 3243521 BOISVYXWHADGHY-UHFFFAOYSA-N 488.922 6.337 0 40 JKAB CCN(CC)CCn1c(NC(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)nc2ccccc21 3290690 WMEFTVSXCICPGC-UHFFFAOYSA-N 486.645 5.398 0 40 JKAB CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)O[C@@H](C)C(=O)N3CCCc4ccccc43)c2C1 3302216 PBMJAHZEVMUUJT-UNMCSNQZSA-N 484.640 6.301 0 40 JKAB O=C(CCNC(=O)c1ccccc1Cl)Nc1nc2ccc(Oc3ccccc3)cc2s1 3327875 KLQYZFJNYSWALN-UHFFFAOYSA-N 451.935 5.501 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCC(c3ccccc3)c3ccccc3)c2)cc1 3334545 XVQWXYUJKBISGS-UHFFFAOYSA-N 484.621 5.748 0 40 JKAB CCCCCCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nc2ccccc2c1=O 3351466 XAGQVIOJFKXACR-UHFFFAOYSA-N 499.434 5.040 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 3355709 BPAWARYTEMUDRT-UHFFFAOYSA-N 493.510 6.169 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OCCC(C)C)c2)s1 3643729 PIBZASOECFWKJM-OAQYLSRUSA-N 461.543 5.128 0 40 JKAB CCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)c1 4121913 TWNGKRZHCLMJAL-UHFFFAOYSA-N 469.994 5.015 0 40 JKAB CCOC(=O)[C@H]1C[C@]2(c3ccccc3)C(=O)[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1 4945872 CRJBDNJRGXZVMW-RCFSOVDESA-N 484.595 6.639 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc(OCC)c1OCC 6600402 XEFPMROKLZZRAO-UHFFFAOYSA-N 473.525 5.908 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 8424588 QSISHQLCSWCVTL-UHFFFAOYSA-N 459.336 6.622 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 8456217 OTJABGLNFNSTKM-SKWRMQMOSA-N 491.565 5.076 0 40 JKAB COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccs4)cc3s2)c1 8673919 QOFRXSZBRQHZHZ-UHFFFAOYSA-N 455.586 5.350 0 40 JKAB aggregator CC(C)Cn1c(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccco1 8770096 SVGKIQHDCSCPSD-OAHLLOKOSA-N 453.593 5.437 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(CC)CC)c1 8834883 NBNOICQHYVBPTR-HSZRJFAPSA-N 468.981 5.122 0 40 JKAB CCn1c(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)nnc1-c1cccc(Cl)c1 8862423 MIZLWUYGTVAWKB-CQSZACIVSA-N 472.039 5.540 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2c(C)[nH]c3ccccc23)sc2c1CCCCC2 8922795 WXUFGZYTJGNHKG-OAHLLOKOSA-N 456.633 6.103 0 40 JKAB Nc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c12 9010247 ULWBHFUWNGWVPK-UHFFFAOYSA-N 455.970 7.118 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccc2c(Cl)cccc12 9064758 AVGXOWUGDHMJNW-UHFFFAOYSA-N 458.930 5.823 0 40 JKAB COc1cccc(Oc2c(-c3ccc(OCc4ccc(F)cc4Cl)cc3O)n[nH]c2C)c1 9130715 ZIHMZLVDEAGJKT-UHFFFAOYSA-N 454.885 6.263 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccccc3)n3nc(NC(=O)/C=C/c4ccccc4)nc3N2)cc1 9185290 FDTUOTKYSIAMSL-JRYLXLGTSA-N 451.530 5.085 0 40 JKAB Cc1cccc(/C=C/c2nc3ccc(I)cc3c(=O)n2Cc2ccccc2)c1 9215699 DTRUSBJCUHGIID-JLHYYAGUSA-N 478.333 5.528 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cc(C)cc(C)c2)cc1 9236281 QDEGYAYOLVUKQJ-RPWUZVMVSA-N 485.613 5.358 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238095 VJZCTKUIBLEFHX-XZOQPEGZSA-N 490.032 5.867 0 40 JKAB CN(C)c1ccc(C2=N[N+](=C3C=CC(=C4Sc5ccccc5S4)C=C3)[C@@H](c3ccccc3)C2)cc1 9244873 ANSXGPNKKICUDR-HHHXNRCGSA-N 492.693 7.291 0 40 JKAB Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)c(Cl)c1 9272277 KBWJVCPALXSNJV-ZUQPMPHSSA-N 463.408 7.591 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 9291278 TXBAADZXSFIHQJ-YADHBBJMSA-N 492.764 5.302 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)/C=C/c1ccccc1 9339706 ZGJOQAKRAPIRTO-ADWCIKNSSA-N 455.579 6.165 0 40 JKAB O=C1CN(C(=O)c2ccc(Cl)cc2Cl)[C@H](c2ccccc2)c2cc(Br)ccc2N1 9354629 DQHNCOPBTKNPKK-OAQYLSRUSA-N 490.184 5.940 0 40 JKAB CN(C(=O)CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3)c1ccccc1 9360075 BPNMHGVAXRRHJI-UHFFFAOYSA-N 482.634 6.150 0 40 JKAB Brc1cccc(/N=c2\oc3ccccc3cc2-c2nc(-c3ccccc3)cs2)c1 9404590 TXKXDPILFBXAOK-RWEWTDSWSA-N 459.368 7.218 0 40 JKAB CC(C)c1ccc(CN(C(=O)Cc2coc3ccc(C(C)C)cc23)[C@@H]2CCS(=O)(=O)C2)cc1 9430904 IBYVAQQIHHXWDQ-XMMPIXPASA-N 467.631 5.438 0 40 JKAB COc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccccc4Oc4ccccc4)CC3)nc12 9448253 UDIOYBBOZZYTCY-UHFFFAOYSA-N 479.989 5.713 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)N(Cc3ccc(Cl)cc3)[C@@H]3CCS(=O)(=O)C3)sc2c1 9459425 NWVPUCSLHGGGQB-MRXNPFEDSA-N 468.427 5.346 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccc(Cl)c(Cl)c2)cc1C 9599294 OIKXZSIRQXFDGI-UHFFFAOYSA-N 474.457 6.844 0 40 JKAB c1ccc(-n2c(SCc3csc(C45CC6CC(CC(C6)C4)C5)n3)nnc2-c2ccncc2)cc1 9614357 HBTRWDMOCYDTIE-UHFFFAOYSA-N 485.682 6.546 0 40 JKAB Cc1[nH]c2ccccc2c1[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21 9614469 YCLYHYFZKJCJLE-DEOSSOPVSA-N 481.777 5.675 0 40 JKAB COC(=O)c1c(SCc2ccc(C)cc2)nc2ccccc2c1OCc1ccccc1Cl 9640130 UXFSIAVYKXNJBL-UHFFFAOYSA-N 463.986 6.855 0 40 JKAB COC(=O)c1cc(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)ccc1N1CCOCC1 9907772 LXCKDNJUJILKIX-JXMROGBWSA-N 480.948 5.184 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@H](C)C(=O)Nc3cccc(C)c3)n2)cc1 9908104 UJFBSHVIQHTRSZ-HXUWFJFHSA-N 467.577 5.723 0 40 JKAB COc1ccccc1C(=O)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl 9948585 WYWGBBIMCVJXDJ-UHFFFAOYSA-N 482.371 5.506 0 40 JKAB CCc1nnc([C@@H]2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)s1 11614290 DYWVYJROYYAUFW-CTNGQTDRSA-N 464.974 6.096 0 40 JKAB Cc1ccc(C(=O)Oc2ccc([C@@H]3Oc4ccccc4[C@H]4CC(c5ccc(C)cc5)=NN34)cc2)cc1 12124413 ZHCWKUBSAVXAFK-DGPALRBDSA-N 474.560 6.765 0 40 JKAB COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)ccc1OCc1ccccc1 12194491 LWCKSRPSLLQXBB-YZNIXAGQSA-N 462.549 6.517 0 40 JKAB CC1=C[C@@H](c2ccc(Cl)cc2)[C@@](C(=O)O)(C(=O)n2nc(-c3ccccc3)cc2-c2ccccc2)CC1 12416748 BHBPHDUYYBUGKG-SETSBSEESA-N 496.994 7.106 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 12429159 NBTQTVLKZPZYEO-JMPKNZGBSA-N 476.518 5.629 0 40 JKAB Cc1nc(C)c(NC(=O)NCc2cccc(Cl)c2)cc1NC(=O)NCc1cccc(Cl)c1 12563944 GRAMSWDNLNUTAC-UHFFFAOYSA-N 472.376 5.649 0 40 JKAB COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)c1OC 12624564 XKETUDPOLKMYMM-QGOAFFKASA-N 474.557 5.445 0 40 JKAB COc1cc(OC)cc(C(=O)N(Cc2ccccc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c1 12644128 GXWRQTSIPSXSGD-UHFFFAOYSA-N 456.542 5.005 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1Cl)OC(c1cccc(Br)c1)=N2 12854910 LUZYEMRWTAHHCM-NRFANRHFSA-N 458.739 6.318 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCC2=CCCCC2)C(=O)c2ccco2)cc1 13026489 NLCQBYGKZCLINO-VWLOTQADSA-N 450.579 5.421 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCc2ncc(-c3ccccc3)o2)cc1 13062640 DCNGVHFHEKQYQD-LPYMAVHISA-N 495.560 6.056 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)NCCc4ccccc4)c23)C1 13065322 BYTCTRFZYJWKKW-LJQANCHMSA-N 479.715 6.171 0 40 JKAB Cc1ccccc1[C@@H](C)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1 13075504 IBSZBADLRHMFOT-UXHICEINSA-N 481.641 5.231 0 40 JKAB CN(C)c1ccc([C@@H](CNc2nc(-c3cccnc3)nc3ccccc23)c2c[nH]c3ccccc23)cc1 13099017 HVDOQHFRMWXWCT-AREMUKBSSA-N 484.607 6.483 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4cc5c(s4)CC[C@H](C)C5)o3)n2)c(OC)c1 13128169 PCDHRBOYTPJCGO-LBPRGKRZSA-N 470.576 5.282 0 40 JKAB CCC(=O)c1ccc(OCC(=O)Oc2ccc3c(=O)c(Oc4ccc(F)cc4)coc3c2)cc1 13150105 JRMZCTAPSWWURJ-UHFFFAOYSA-N 462.429 5.302 0 40 JKAB Cc1ccc(O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]43)C2)cc1 13407878 SBTHHXGXXIXSNQ-LNHYXEBCSA-N 476.789 9.784 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13495755 NVNNCWIUNJTJGC-XMMPIXPASA-N 476.650 5.543 0 40 JKAB Cc1cccc2cc(CN(C3CCCC3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c12 13500607 RARIDUGYSZASEG-VWLOTQADSA-N 462.642 5.470 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccccc1)c1c(ncn3nc(-c4ccncc4)nc13)O2 13557567 UFOHOSOVLHCBNN-QFIPXVFZSA-N 491.942 5.620 0 40 JKAB Cc1cc(C)nc(O[C@@H](C(=O)O)C(OCCC(C)C)(c2ccc(F)cc2)c2ccc(F)cc2)n1 13939891 RMCRJJOKLWKBFG-QHCPKHFHSA-N 470.516 5.210 0 40 JKAB COc1ccc(OC)c(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[C@@H](C)C3)c1 13972432 UMZWPKJWQVRKLT-CQSZACIVSA-N 464.612 6.419 0 40 JKAB COc1cccc(OC)c1OCCCCn1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1=O 14084012 UEKZOYSLIJUFDO-UHFFFAOYSA-N 499.394 6.247 0 40 JKAB COc1cc(CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(OC)cc1Br 14114362 HEASLFZOONLDPY-UHFFFAOYSA-N 485.407 5.833 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2Cl)ccc1Cl 14155475 ANDUHALGQLYGEV-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1Cl 14273870 PCCSJCHHVNKWAN-UHFFFAOYSA-N 479.945 5.474 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 14411337 STUKRLXSRKYWFF-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB COc1c2c(c(CSc3nc4cc(Cl)c5cccnc5c4o3)c(OC)c1OC)C(=O)OC2 15083419 CTXICGUBWIEFOB-UHFFFAOYSA-N 472.906 5.018 0 40 JKAB O=C(Nc1cccnc1)c1nc(SCc2ccc(Cl)cc2)ncc1Sc1ccccc1 15835389 XBJLEAGJDZEDIE-UHFFFAOYSA-N 465.003 6.221 0 40 JKAB COc1cc(CNCCc2ccccc2F)cc(Br)c1OCc1ccccc1F 16195864 BROOSDLCRUEXDA-UHFFFAOYSA-N 462.334 5.647 0 40 JKAB CCc1ccc(-c2cc3c(SCC(=O)Nc4ccc(OC)c(Cl)c4)nccn3n2)cc1 16841640 XFYZYXFJZYLEOF-UHFFFAOYSA-N 452.967 5.352 0 40 JKAB COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2ON1c1ccccc1 18059661 HEBPGXFSRJKKIQ-FSSWDIPSSA-N 469.324 5.053 0 40 JKAB CC(C)c1ccc(CSc2nnc(SCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)s2)cc1 19317908 PMLZITNBSZBOJU-QFIPXVFZSA-N 498.743 5.437 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)c(Cl)c1 19818223 RMBDATDCKXFIQH-NHCUHLMSSA-N 474.388 5.505 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 19856674 RWQDZQNZZNIVHA-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccc(OC)cc1 20044080 BZTVOATXFVCWNM-XMMPIXPASA-N 484.643 5.123 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 20451480 MJNGWKCVMNFOPW-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB Cc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3cc(Cl)sc3Cl)nc2c1C 20590667 YTSVRYHKDBFBSU-UHFFFAOYSA-N 484.474 5.651 0 40 JKAB Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1OCc1cc(=O)n2ccccc2n1 21156751 MMYINJUXTFPASN-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1ccc(CNC(=O)C(C)(C)C)s1 21978935 CVFJMJXWWLUUMU-UHFFFAOYSA-N 492.956 5.206 0 40 JKAB COc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 22076694 GNKLOLCXHBBKJX-UHFFFAOYSA-N 495.244 6.942 0 40 JKAB O=C(COCc1nc2ccccc2s1)NCc1ccc(-c2ccc(Br)cc2)o1 22197226 CADNEMKDGNQBIH-UHFFFAOYSA-N 457.349 5.152 0 40 JKAB COC(=O)c1cc(C)sc1NC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 22575294 CPOKTAQJMQULIT-UHFFFAOYSA-N 465.478 5.515 0 40 JKAB O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1 22705999 XEWDVXMXFBPQST-UHFFFAOYSA-N 469.733 5.732 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccc(C)cc4C)cc3)nc2c1 22745667 HRCQMPSXBGRNLQ-GOSISDBHSA-N 487.625 6.517 0 40 JKAB O=C(/C(=C/c1ccc(F)cc1)c1cccs1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 25436049 KEPMYWNITFXBAZ-HPNDGRJYSA-N 482.624 6.362 0 40 JKAB O=C(Cc1csc(-c2ccco2)n1)NCc1ccccc1-c1ccc(CN2CCCC2)cc1 26406887 PANOELXKLATMMP-UHFFFAOYSA-N 457.599 5.525 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(OCC(C)C)cc1)N(CCCOC(C)C)C3=O 27023257 DVAJDHIGDXQLSK-RUZDIDTESA-N 463.574 5.497 0 40 JKAB Cc1ccc2cc(/C=C3/N=C(c4ccccc4Cl)OC3=O)c(Sc3ccccc3)nc2c1 27573022 WUYDEUSKHDZEJJ-HZHRSRAPSA-N 456.954 6.692 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccccc3)n2-c2cccc(C)c2C)c1 27753332 IOPJFRPVSGZTKS-UHFFFAOYSA-N 485.613 5.430 0 40 JKAB CC(C)(C)c1ccc([C@H](CNC(=O)c2sc3ccccc3c2Cl)N2CCOCC2)cc1 28292494 PHFDSMBYYLDUEP-FQEVSTJZSA-N 457.039 5.656 0 40 JKAB C[N+]1=C(/C=C/C=C/C=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C(C)(C)c2ccccc21 28294759 HOZOSIBAEFQZKW-XJLPLWBLSA-N 456.609 7.844 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccc(OC)cc1 30852742 CWNCDOCDVOKNJH-JOCHJYFZSA-N 487.021 5.647 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)ccc1NC(=O)c1cc2ccccc2o1 32115285 KGBOREMBTXMBHI-UHFFFAOYSA-N 498.391 6.427 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 32116786 TYFSXVWHDHUIPZ-UHFFFAOYSA-N 495.373 6.278 0 40 JKAB CC(=O)c1cc(Cl)ccc1OC(=O)c1nc(SCc2ccc(F)cc2)ncc1Cl 32624101 PWKFXTQXZKACOT-UHFFFAOYSA-N 451.306 5.637 0 40 JKAB CC[C@H](CNC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccccc1 32736440 GEUPCTTWVDVREU-RBBKRZOGSA-N 471.630 5.179 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2ccc(NC(=O)C3CCCCC3)cc2s1 33000341 GIDIVLWZHXWRTD-MRXNPFEDSA-N 465.644 5.885 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nccn1-c1cccc(C(=O)NCc2ccccc2)c1 33264918 GSWKYMYZNBMSBO-UHFFFAOYSA-N 470.598 5.150 0 40 JKAB COc1ccc(-c2nc(CSc3nc(O)c4c(n3)CCN(Cc3ccc(F)cc3)C4)c(C)o2)cc1 33287181 UMKRIMYWYCZDSO-UHFFFAOYSA-N 492.576 5.144 0 40 JKAB CCCCCCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccccc3)C(=O)N=C2O)cc1OCC 35352237 AUXOJKRTKSSCJW-RGEXLXHISA-N 470.953 6.205 0 40 JKAB O=C1/C(=C/Nc2ccc(Cl)cc2Cl)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 38179676 YUDWFDRHQBTLPF-WOJGMQOQSA-N 467.308 5.358 0 40 JKAB O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 38831338 LADFBIUKYAHMJS-UHFFFAOYSA-N 460.449 5.118 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2cccc(Cl)c2)cc1 44087266 KGGVMFJDWHZDEH-UHFFFAOYSA-N 484.408 6.586 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)COc2ccc3ccccc3c2Br)cc1 44841341 XUTNPXBXSDIVFX-NRFANRHFSA-N 456.380 5.893 0 40 JKAB CC(C)(C)c1ccc(-c2noc(Cn3c(=O)n(-c4ccc(Cl)cc4)c(=O)c4sccc43)n2)cc1 48986327 WQLPBFOMZSQFCL-UHFFFAOYSA-N 492.988 5.263 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)cc2s1 57313239 VBRFFDKYHKZHJB-UHFFFAOYSA-N 469.522 5.671 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccccc2N2CCN(CCc3ccncc3)CC2)cc1Cl 62626302 YCOBYTAZIFRGHS-UHFFFAOYSA-N 485.415 5.014 0 40 JKAB Cc1ccc2c(-c3ccccc3)c(C3=NN(C(=O)CCC(=O)O)[C@@H](c4ccccc4)C3)c(=O)[nH]c2c1 79047064 WPFFQMGOEBGOPR-XMMPIXPASA-N 479.536 5.046 0 40 JKAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCCSc1ccc(F)cc1 95469415 WITYWYVHCPAPSY-HNNXBMFYSA-N 451.564 5.227 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(N(C)C)cc3)C[C@H]2c2ccc(Cl)cc2)cc1 97104913 FRIRDFVGYWQULN-DEOSSOPVSA-N 453.995 5.254 0 40 JKAB CC(=O)N(c1nc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cs1)c1ccccc1F 98002326 UHSANLVBKBOJLI-RQZCQDPDSA-N 476.316 5.618 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1cccnc1 100429209 RJQDTCOEJWZVDR-YKGWIAGDSA-N 483.587 7.351 0 40 JKAB Cc1ccccc1C(=O)NC1C[C@H]2CCC[C@H](C1)N2CC(=O)N(c1ccccc1)c1ccccc1 100433666 CGJKTSRAWOCHMR-KAYWLYCHSA-N 467.613 5.475 0 40 JKAB COc1ccc(-c2cs/c(=N/c3ccccc3OC)n2CCc2c[nH]c3ccc(C)cc23)cc1 101379430 FGNKEGISAVAOMK-SJCQXOIGSA-N 469.610 6.499 0 40 JKAB C[C@@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc[nH]1 102598872 LGUVWFPADBSLJV-BSDSXHPESA-N 454.571 5.297 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccccc1SCC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104748299 OXLVZOYRDCGFOB-QILISPFLSA-N 492.729 7.219 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C)cc2)c1 107716986 UMFZYYLLSBQFPA-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CCc1cccc(C)c1N1C(=O)C[C@@H](Sc2ccc(NC(=O)Cc3ccccc3)cc2)C1=O 113627008 RSTDUACLYBJFTJ-HSZRJFAPSA-N 458.583 5.163 0 40 JKAB CC(=O)[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)CC12OCCO2 118939961 CSGPPACKYFYUOT-OZSGDSFUSA-N 472.754 7.666 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Cl)c(O)c(I)c3)N21 222687981 QPYSRKPVSHEWSD-IUIKQTSFSA-N 485.778 5.025 0 40 JKAB CC[C@@H](C(=O)NCc1ccc2ccccc2c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222808915 KABUHBYSLLKYLV-NRFANRHFSA-N 465.402 5.008 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223028485 ARLQMORRTIMPNG-AREMUKBSSA-N 480.605 5.167 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 223083406 MCXIGJBENWUJKM-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 223350447 MVWNHDNALYNFEF-VAVYLYDRSA-N 470.657 5.709 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223410628 MTZQPNDAMPGVTN-OUTSHDOLSA-N 486.656 5.491 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 223471066 JACHRYGLGAXCSI-RBJSKKJNSA-N 456.630 5.401 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 223479930 JMHYRJQUGJHVKK-QHCPKHFHSA-N 493.475 6.183 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)c1 223515739 MTVBWSQMEQYTGE-PKTZIBPZSA-N 490.972 5.261 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 223580964 XGUCVKNMSSIWKV-IBGZPJMESA-N 484.584 5.542 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 223722623 KFPPHMKDNFZUKE-KRWDZBQOSA-N 463.018 5.188 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 223749967 RKQNTMUHNUYDPY-QHCPKHFHSA-N 477.070 5.306 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 223856552 TUYDSWNVJQDVGJ-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 223874638 DWJYPCWQWWBZBK-GOTSBHOMSA-N 482.392 6.531 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 223966851 SEKDRBAGGIJFSF-SFHVURJKSA-N 477.432 5.465 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 223976887 KODDMNWQLZYSKY-SFHVURJKSA-N 461.433 5.629 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224094880 UNAWBBHPVWPOPV-PMERELPUSA-N 498.711 6.391 0 40 JKAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccccc1C(C)(C)C 224166819 FCJPRAOCALFWEJ-UHFFFAOYSA-N 472.412 6.809 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)ccc1Cl 224410138 BGIPPWFUDSDPBL-BJKOFHAPSA-N 462.981 6.150 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1 224414012 QTBWNKMFQVYZAQ-RUZDIDTESA-N 493.445 5.158 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 224448388 KLBKETSHDCTXKT-GOTSBHOMSA-N 493.947 6.009 0 40 JKAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccc(C(C)(C)C)cc1 224525092 BGIHFODEXRLBKU-UHFFFAOYSA-N 486.656 5.920 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224674491 ZSJUJWZDOQWTFD-HXUWFJFHSA-N 473.082 6.079 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 224736148 FDYUAVBODUGKNK-SANMLTNESA-N 465.037 6.005 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224805479 SMRDZCDMCDHHDG-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224805602 UOLMPMYUUNSECD-PMERELPUSA-N 482.668 5.935 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224815910 PBZCNUWGYAUBNL-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 224893837 AJMXQJDRVFFSEA-DEOSSOPVSA-N 499.438 5.537 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1Cl 224952844 XRRHDYPRGJYNSB-RPWUZVMVSA-N 495.435 6.365 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224958634 JRJQVZVJAHKZEJ-MHZLTWQESA-N 492.660 5.532 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225275259 JLTDLVOGNPVMKR-IRXDYDNUSA-N 495.447 5.275 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 225515328 WYKXJCUGIMFGCP-MHZLTWQESA-N 460.593 5.233 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 225690187 PZBQFYKWZBCQFD-ZHRRBRCNSA-N 499.479 6.088 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1OC 225696451 LLLHCZSYBAHQFM-UZLBHIALSA-N 481.420 5.103 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2Cl)c(C)c1 225844587 PIXGMTTVELMPGH-UHFFFAOYSA-N 499.017 5.528 0 40 JKAB CC1=NN(c2ccc(C)cc2)C(=O)[C@H]1[C@H](c1ccccc1)[C@H]1C(=O)N(c2ccc(C)cc2)N=C1C 248129409 WIGPEUXUNPHFLE-UQWUFBTJSA-N 464.569 5.465 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)c(C)c2nc1O)C[C@H]1CCCO1 253500583 XORUSSZGAMGYAE-RPBOFIJWSA-N 492.668 5.571 0 40 JKAB COC(=O)C[C@@H](C)[C@@H]1CCC2=C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C 253614349 QKNHNHZJMQSAHF-ZEUGHWKUSA-N 474.638 5.382 0 40 JKAB O=C1CCCN1CCOc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccc4occc24)C3)c1 257211994 CBLRYQNCULJKTD-ZEQRLZLVSA-N 472.585 5.060 0 40 JKAB CC1(C(=O)N2CCC[C@@H](Cc3cccc4cccnc34)CC2)CCN(C(=O)c2ccccc2)CC1 257285098 PFQLERXCUXEXHV-HSZRJFAPSA-N 469.629 5.349 0 40 JKAB Fc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Cl)c2)cc1Cl 408610576 QGVSTTYZHRHOPA-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(OC(C)C)c3)ccc2Cl)cc1 408629860 JFMFKDYKNCYCAX-UHFFFAOYSA-N 458.967 5.489 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408680409 RVZPMCFPLJEKET-FQEVSTJZSA-N 462.930 5.076 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408695252 PNGLQHWGWCIUFP-OAQYLSRUSA-N 462.930 5.076 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1 408749147 DTUXZIHUHDYWQM-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)C1=O 409085423 ZKVMNOOCVVQLPE-MHWRWJLKSA-N 497.208 5.847 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409109502 GHLFBVJPVHJKAL-UHFFFAOYSA-N 477.413 5.698 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)sc2c1CCCC2 409112860 MBBPICRKKYIMBJ-UHFFFAOYSA-N 460.599 5.224 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1OC 409161169 YXWSTIMPWCITRG-GQFJFNLSSA-N 476.392 5.872 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccccc1C(C)C)S(=O)(=O)c1ccc(Cl)cc1 409165930 BCYHQWHDQWPTJB-UHFFFAOYSA-N 487.021 5.696 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)o2)ccc1Br 409167192 HSXPWACMARSIJL-UHFFFAOYSA-N 476.396 5.574 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 409167450 LILXFDBJXLQJEH-FYJGNVAPSA-N 466.896 5.554 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2)cc1 409179144 KKFPBMAXQQCXOG-NDEPHWFRSA-N 463.558 7.053 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)c2cc(-c3ccc(C=O)o3)ccc2Cl)c1C 409179366 RLHSZMRLJNTGRO-UHFFFAOYSA-N 490.737 5.587 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1Cc1ccc(Cl)cc1 409244391 BVWQWLRXAVJGTL-WOJGMQOQSA-N 467.959 6.197 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 409251978 RODOMVZXBVYFSL-RQZCQDPDSA-N 469.752 5.537 0 40 JKAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 409392291 QZLAPRRZTNAJAA-CYBMUJFWSA-N 499.803 5.745 0 40 JKAB CC(=O)Nc1ccc2occ(Cc3c(O)ccc4cc(-c5ccc(Cl)cc5)c(=O)oc34)c(=O)c2c1 585152493 QFIQFSGSGVRMBD-UHFFFAOYSA-N 487.895 5.475 0 40 JKAB CC(C)Oc1cc(Cl)ccc1-c1ccc(C(=O)O)c(COc2ccc(Oc3ccccc3)cc2)n1 585265985 WZWHHDCTSKXGDO-UHFFFAOYSA-N 489.955 7.259 0 40 JKAB O=C1NC[C@]2(CCCCCCOc3ccccc31)CCCN(C(=O)c1ccc(Cl)cc1)C2 643562791 QFSPXUCSVRIPRS-SANMLTNESA-N 454.998 5.335 0 40 JKAB CC(C)(C)C(=O)N1CCO[C@@H](c2cccc(Nc3ncc(Cc4ccccc4Cl)s3)n2)C1 2037834771 MVDYUIJAMXDHRG-HXUWFJFHSA-N 471.026 5.472 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](COc3ccc(Cl)cc3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 2037844553 XDKAWMDYRWPLOQ-RRPUWOKSSA-N 477.958 6.576 0 40 JKAB Cc1ccccc1Cc1cccc(C2CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)n1 2037845866 MFXCTTXPUYGLKO-UHFFFAOYSA-N 463.585 5.534 0 40 JKAB Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)c1C 655861 WAQYVOCLTREBFJ-UHFFFAOYSA-N 460.435 5.027 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)Nc1c(Cl)cc(Cl)cc1Cl 925287 RAPMBGBWDMFMQC-UHFFFAOYSA-N 498.848 5.909 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)Nc3ccccc3OC)cc2c1 1327201 TZMNXGBOJIPCSM-UHFFFAOYSA-N 459.521 5.473 0 40 JKAB COc1ccc(CCN(Cc2cc3cc(C)ccc3nc2Cl)C(=O)c2ccccc2OC)cc1 1339474 OKLQZDZOEFXCFA-UHFFFAOYSA-N 474.988 6.099 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375437 DVYREOGBKKVIEM-RUZDIDTESA-N 498.656 5.395 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccc(C)cc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 1378390 JMECIHDAUCZYQW-UHFFFAOYSA-N 455.558 5.696 0 40 JKAB Cc1cc(C)c2nc(Cl)c(CN(C[C@H]3COCCO3)C(=O)Nc3ccccc3C)cc2c1 1378604 HNHIASYWDBWDDO-NRFANRHFSA-N 453.970 5.263 0 40 JKAB Cc1ccc2c(c1)N(C(=O)COc1cccc3ccccc13)C(C)(C)c1ssc(=S)c1-2 1754146 ZCUDLAWBFREUNQ-UHFFFAOYSA-N 463.649 7.328 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)c(C)c1 1849196 RCPWIRHYWWHYDA-UHFFFAOYSA-N 491.441 5.934 0 40 JKAB CC(C)(Cc1nc2sc3c(c2c(=O)o1)CCCC3)Cc1nc2sc3c(c2c(=O)o1)CCCC3 2060222 FNKDSHISNLCTFA-UHFFFAOYSA-N 482.627 5.381 0 40 JKAB Cc1cc(NC(=O)CCc2c(C)c3cc4c(C)coc4cc3oc2=O)ccc1Br 2093469 FUPJIFFXWIHDNR-UHFFFAOYSA-N 454.320 5.798 0 40 JKAB biogenic CCCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 2114673 SGVHWQRSHRTFGC-JOCHJYFZSA-N 475.541 5.434 0 40 JKAB biogenic O=c1c(SCc2ccccc2)c(SCc2ccc(Cl)cc2)cnn1-c1ccccc1 2183693 DDDIWNRYSVAVAB-UHFFFAOYSA-N 451.016 6.471 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)Nc5ccccc5)nnc4c23)CO1 2235505 CZOXVOSVWQVUJA-QFIPXVFZSA-N 485.660 5.033 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(=O)c2cc(C)cc(C)c2o1 2237209 JVCPPDGMVMXIEN-UHFFFAOYSA-N 461.539 5.876 0 40 JKAB COc1ccc(Cn2c(SC(C)C)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 2254709 NXGITOFBZNCUFR-UHFFFAOYSA-N 460.643 6.226 0 40 JKAB Clc1ccccc1CN(Cc1ccccc1)c1ncnc2c1ncn2Cc1ccccc1Cl 2306112 LGVDJMCKYHSICU-UHFFFAOYSA-N 474.395 6.388 0 40 JKAB CCCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2 2329058 SDUFNQLUEPNXKB-UHFFFAOYSA-N 452.605 5.072 0 40 JKAB CCOc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3ccc(Cl)cc3)CC4=O)nc(C)c2c1 2332791 KRUONPKBXWTYIW-INIZCTEOSA-N 459.937 5.437 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1 2720878 AUQAMPXNKXOPNZ-UHFFFAOYSA-N 488.544 5.136 0 40 JKAB COc1ccccc1-c1nn(Cc2cccc(C(F)(F)F)c2)c(-c2ccccc2OC)c1Cl 2733512 JMCJZCYIIFHRFK-UHFFFAOYSA-N 472.894 6.955 0 40 JKAB O=C(Nc1ccc(OC(F)F)cc1)c1ccc(COc2ccc(I)cc2)o1 2792202 ZOQPZXUCYJGNGZ-UHFFFAOYSA-N 485.224 5.317 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 3015445 KMGYICHNLYMINW-UHFFFAOYSA-N 481.552 5.268 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1ccc(Cl)c(Cl)c1 3052545 KCLDYLAXJAFDLY-QHCPKHFHSA-N 489.811 6.126 0 40 JKAB O=C(COc1cc(Cl)c(Cl)cc1Cl)NC(=O)Nc1cc(C(F)(F)F)ccc1Cl 3073637 YZQPEHOGRNEHML-UHFFFAOYSA-N 476.065 6.046 0 40 JKAB O=C(OCc1ccc(Br)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3222956 BWSZSJRNJBIHBQ-UHFFFAOYSA-N 467.750 6.312 0 40 JKAB Cc1ccccc1-n1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1cccnc1 3277863 VWPPKTYEHZNGDW-UHFFFAOYSA-N 493.430 6.155 0 40 JKAB CCCN(CC1CC1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 3286343 KLLHIQJHBHELPQ-UHFFFAOYSA-N 480.037 5.810 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc3cc(C)c4ccccc4n23)c2ccccc2)c1 3286401 ZHSBEIJGIHNVLL-VWLOTQADSA-N 452.583 6.280 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(Br)cc1F 3344140 YLLGVMKPCORAGX-UHFFFAOYSA-N 495.377 5.838 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(Cl)cc4)cc3n2)cc1 4122938 GFQMLUNAWNPDNK-OVCLIPMQSA-N 459.981 5.880 0 40 JKAB CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nc3ccccc3n21 4786751 PWZOAKPGSJHZGS-RUZDIDTESA-N 454.530 5.371 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1csc(-c3ccccc3)n1)n2CC 6153098 FBMFXUZWCVKSLN-UHFFFAOYSA-N 486.688 5.503 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1cc(-c2ccncc2)nc2ccccc12 6183596 PLODYFSGBSZPFV-UHFFFAOYSA-N 465.294 5.462 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1)Nc1cccc(Cl)c1 8604934 HLFNNVZWXLTOOS-UHFFFAOYSA-N 465.918 5.168 0 40 JKAB CCCCSc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)CO[C@](C)(CC)C3 8690143 SQYFAGDKCGDXEQ-HSZRJFAPSA-N 491.704 5.826 0 40 JKAB aggregator COc1ccc(CN(C(=O)Cc2ccccc2)C2(C(=O)Nc3ccc(N(C)C)cc3)CCCC2)cc1 8694453 TUAOYHRBMNGSIJ-UHFFFAOYSA-N 485.628 5.284 0 40 JKAB COc1cc([C@H]2NC(=O)c3c(sc(C)c3C)N2)ccc1OC(=O)c1ccc(Cl)cc1Cl 8721967 QJBRLLBIMVIYNK-IBGZPJMESA-N 477.369 5.754 0 40 JKAB COc1ccc(CNC(=O)CCc2c(C)c3cc4c(C)c(C)oc4c(C)c3oc2=O)cc1OC 8751948 HKOAFZJHGUEFOP-UHFFFAOYSA-N 463.530 5.039 0 40 JKAB CCn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccc(C)cc23)c2ccccc21 8757750 KRBGNHKWASMPME-VEILYXNESA-N 490.607 5.581 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12 8788508 NBZWHUOCCKKSHE-UHFFFAOYSA-N 454.020 6.866 0 40 JKAB CCOP(=O)(OCC)c1nc(C(c2ccccc2)c2ccccc2)oc1NCc1cccnc1 8846001 FMAZUDLXKARMOS-UHFFFAOYSA-N 477.501 5.753 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccc(Cl)s1 8923648 AMOMVVHVYJATFE-NRFANRHFSA-N 466.773 5.716 0 40 JKAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)cc3N2)c1 9059471 BJTPZDOBJRJSOX-WMZOPIPTSA-N 452.383 5.083 0 40 JKAB COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1COc1cc(C)c(Cl)cc1C(C)C 9166626 HXTPOVRFAXIFMN-UHFFFAOYSA-N 495.044 6.813 0 40 JKAB O=C(c1cccc(C(=O)N(c2ccccn2)C2CCCCC2)c1)N(c1ccccn1)C1CCCCC1 9186026 GFMOZPMHGVTGCW-UHFFFAOYSA-N 482.628 6.436 0 40 JKAB Cc1ccc(OCCn2cc(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)c(C)c1 9190623 QXNYEVIXZXKEHM-QQXSKIMKSA-N 465.578 5.107 0 40 JKAB Cc1c(CC(=O)NCCc2ccccc2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 9199298 CGFCSSRTAPAABO-UHFFFAOYSA-N 471.940 6.069 0 40 JKAB O=C(Nc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2s1)c1ccc(N2C(=O)CCC2=O)cc1 9224237 LXOOJLFFFBISBB-UHFFFAOYSA-N 496.470 5.283 0 40 JKAB COc1ccc(-c2nnc(SCc3nc(-c4ccc(C(C)C)cc4)no3)n2C[C@H]2CCCO2)cc1 9256314 KIZKWIIZBUPBRF-JOCHJYFZSA-N 491.617 5.598 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2CC)cc1 9305155 QGOPLTUFZCDCMX-HNNXBMFYSA-N 474.424 5.738 0 40 JKAB Cc1ccccc1CSc1cn(CCNC(=O)c2ccc(Cl)cc2Cl)c2ccccc12 9391977 CIPGLNKVIQEFFB-UHFFFAOYSA-N 469.437 6.979 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1 9408970 OJAGWPLIILKPGC-IDISGSTGSA-N 475.589 5.466 0 40 JKAB O=C(COc1ccc2ccccc2c1)NCCCCCCNC(=O)COc1ccc2ccccc2c1 9434380 AITQZQAJNQADFV-UHFFFAOYSA-N 484.596 5.244 0 40 JKAB Cn1c(NC(=O)c2ccc(C(C)(C)C)cc2)c(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc21 9446730 HZIYADBNLAPMKY-UHFFFAOYSA-N 478.514 6.774 0 40 JKAB CCCSc1nc(SCC(=O)Nc2cccc(Cl)c2)c2c3c(sc2n1)COC(C)(C)C3 9459626 XHKAOTPGDLFTMC-UHFFFAOYSA-N 494.107 6.429 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)c1c[nH]c2ccccc12 9460283 PJOKOHPGBGUSGR-CRAIPNDOSA-N 450.539 5.108 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)n1-c1ccccc1 9491960 NUFIVYSGOJSWIP-OAQYLSRUSA-N 476.602 5.408 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)c1ccc(N2CCCC2=O)cc1 9511285 YYZKUDXPELEOOG-UHFFFAOYSA-N 456.571 5.549 0 40 JKAB COc1ccccc1N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 9531091 NXXRGYAODZRVCB-UHFFFAOYSA-N 496.014 6.076 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCC[C@H]4CCCC[C@@H]43)nnc2-c2ccncc2)cc1C 9550144 GFDYVLPWSAUZKC-OFNKIYASSA-N 461.635 5.219 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c23)cc1 9580781 CMWNCTHCOWKZNZ-UHFFFAOYSA-N 485.008 7.414 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3ccc(F)cc3Cl)c2n1 9633152 BKXALOZBYXOUQY-UHFFFAOYSA-N 471.699 5.203 0 40 JKAB CS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1 9712663 RWBVLLJCHDHZGQ-UHFFFAOYSA-N 450.541 5.258 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)N2CCC[C@H]2c2cccs2)n1-c1ccccc1 9717085 ZXISXDICNSEBDS-NRFANRHFSA-N 490.654 5.672 0 40 JKAB O=S(=O)(c1ccc2oc(SCc3coc(-c4cccs4)n3)nc2c1)N1CCCCC1 9727094 AVBSZDLEKTXEBV-UHFFFAOYSA-N 461.590 5.011 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCCOC(C)C)c(C)c1 9751988 KXKYYGRFOAHTHV-UHFFFAOYSA-N 479.602 5.305 0 40 JKAB COc1ccc2cc(CN(C)C(=O)CSc3nnc(C4CC4)n3-c3ccccc3)ccc2c1 9778406 DMSZJFREZRCLJG-UHFFFAOYSA-N 458.587 5.057 0 40 JKAB CCCc1ccc(-c2nc(NC(=O)c3cc(S(=O)(=O)N(C)OC)ccc3Cl)sc2C)cc1 9882320 YHWPBRAYIMDTET-UHFFFAOYSA-N 494.038 5.159 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(=O)c4ccccc4o3)ccc2Cl)c(C)c1 9957198 LBMLUXWENWFYPU-UHFFFAOYSA-N 482.945 5.116 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2Oc2ccccc2)cc1 10146561 BEEPFKUIERHHNG-SANMLTNESA-N 486.593 5.316 0 40 JKAB C=CCOc1ccccc1[C@@H]1NC(=S)N(c2cccc(C)c2)C(C)=C1C(=O)Nc1cc(C)on1 10355485 CVYQBMGFIWLOTF-DEOSSOPVSA-N 474.586 5.205 0 40 JKAB Cc1cc(OCCCCn2c([C@@H](C)NC(=O)c3ccco3)nc3ccccc32)ccc1Cl 11667349 BVXLPVSATHIVSW-GOSISDBHSA-N 451.954 5.941 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCCC2 12353713 XZUXHGJBYNTCPX-UHFFFAOYSA-N 460.665 5.223 0 40 JKAB Cn1c(=O)n(C)c2cc(C(=O)CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c(Cl)cc21 12427999 NZBBRERHIYEINK-UHFFFAOYSA-N 489.000 5.563 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2C[C@@H]2CCCO2)cc1Cl 12495181 JBGZAYCMRYYVLI-IBGZPJMESA-N 456.999 5.006 0 40 JKAB c1ccc(C2=NN(c3ccccc3)[C@@H](c3cn(-c4ccccc4)nc3-c3ccc4ccccc4c3)C2)cc1 12497555 JMVPDONMNFUPJF-MGBGTMOVSA-N 490.610 8.048 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccnc2)n2nc(-c3ccc(Br)cc3)nc2N1 12541307 BSGNYDNHSWCREK-NRFANRHFSA-N 487.361 5.030 0 40 JKAB Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c(C)c1 12600194 XMQDOFVESAEPKV-JXHRLWIKSA-N 482.093 6.843 0 40 JKAB CC(=O)Nc1ccc(NCC(=O)Nc2ccc(OCc3ccccc3)cc2)c(C(F)(F)F)c1 12634700 DGNAZUDMCDLMDK-UHFFFAOYSA-N 457.452 5.293 0 40 JKAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2cc(C)ccc2C)cc1 12712714 WDONRJYSNPAGTE-GDLZYMKVSA-N 497.643 5.293 0 40 JKAB O=C(CN1CCc2sccc2[C@@H]1c1ccccc1)Nc1c(Cl)cccc1C(F)(F)F 12929834 ZSMOPNGFTXOMEZ-NRFANRHFSA-N 450.913 6.007 0 40 JKAB C[C@H]1CCCCN1C(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@@H](C(C)(C)C)C3 13065327 QUXZZBGMEDFFCX-DOTOQJQBSA-N 457.709 6.213 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C2CCCCC2)cc1 13076165 JBUIUCAZIJQZJS-UHFFFAOYSA-N 473.646 6.277 0 40 JKAB Cc1ccc(C)c(N2N=C(C(=O)Nc3nc4ccc(SC(F)F)cc4s3)CCC2=O)c1 13095219 BOMINUQTHHWLFI-UHFFFAOYSA-N 460.531 5.349 0 40 JKAB COc1cc(/C=C/C(=O)O[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)ccc1OC(F)F 13130405 YGQYSPGOEOPZMG-ZUYHJEFZSA-N 488.314 5.426 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494953 WWOIBGVCTZVNCS-VWLOTQADSA-N 488.611 5.621 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 13498102 LFTLXVBPUVDKSQ-DEOSSOPVSA-N 454.542 5.402 0 40 JKAB Cc1nc2cc(N3CCCCC3)c(NC(=O)C3CCCCC3)cc2c(=O)n1Cc1ccccc1 13511491 CSOFEZLWGDRPQC-UHFFFAOYSA-N 458.606 5.262 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4Cl)=NN32)c(C(=O)O)c1OC 13551808 PJOCDTPEPTZTAT-NTKDMRAZSA-N 464.905 5.298 0 40 JKAB COc1ccc(C(=O)N(Cc2cc(-c3ccccc3)cn3nnnc23)c2ccc(C(C)(C)C)cc2)cc1 13999014 SDVDMYZJUQXRSQ-UHFFFAOYSA-N 491.595 5.944 0 40 JKAB O=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 14153771 LMRLBGQTOJIKLP-UHFFFAOYSA-N 464.971 5.152 0 40 JKAB COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14269981 ATLWNQUSYYMRSY-UHFFFAOYSA-N 465.314 5.087 0 40 JKAB COc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)Nc2ccc(Cl)cc2)cc1OC 14608048 YRZRSPDCSFWSNN-HSZRJFAPSA-N 462.937 6.099 0 40 JKAB CC(C)O[C@H]1CCCC[C@H]1OC(=O)NCCCCCCNC(=O)O[C@@H]1CCCC[C@H]1OC(C)C 15133511 ZTDMMRNZJKKLCG-UEQSERJNSA-N 484.678 5.472 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)/C(=C/c1ccccc1Cl)c1ccccc1 16450708 IQYDCRBYZGKSGJ-OGLMXYFKSA-N 468.040 7.987 0 40 JKAB O=C(O)c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)c1sc2ccccc2c1Cl 16525287 YDKWTBFQGRTLLC-UHFFFAOYSA-N 459.763 5.687 0 40 JKAB CCOC(=O)c1c(/N=c2\oc3ccccc3cc2C(=O)Nc2ccccc2)sc2c1CCCC2 17130779 ADHQMMSHYWQNNQ-GNVQSUKOSA-N 472.566 6.035 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 19932649 XRTRFJQSJFDIKT-HSZRJFAPSA-N 489.062 6.267 0 40 JKAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20188577 DNCQFRACGKELRW-UHFFFAOYSA-N 460.577 5.858 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 20241766 LAAWZUKTELTOCC-UHFFFAOYSA-N 450.380 5.024 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 20482780 NULPISHYBSOLJL-RUZDIDTESA-N 468.594 5.233 0 40 JKAB O=C(Nc1ccccc1)N1CCC2(CC1)N=C(SCc1ccccc1)C(c1ccccc1)=N2 20578152 MJLDJVUHWYGTBY-UHFFFAOYSA-N 454.599 5.845 0 40 JKAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc21 20767211 JHDKZULHJMQMFL-UHFFFAOYSA-N 494.922 5.753 0 40 JKAB CCC(CC)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3cccs3)nc2s1 20983151 RGADUVNAAMSIMO-UHFFFAOYSA-N 470.645 5.661 0 40 JKAB CCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1 21123774 SPYNLFDRVJZRHB-UHFFFAOYSA-N 458.002 5.076 0 40 JKAB CC(C)(C)C(=O)N(CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1cccc2ccccc12 21487084 PCIGJSBOLGIYPH-UHFFFAOYSA-N 464.565 6.058 0 40 JKAB CN(C(=O)COC(=O)c1csc(-c2ccsc2)n1)[C@@]1(c2ccccc2Cl)CCCCC1=O 21738925 ZQPVWHGGBNIIJU-HSZRJFAPSA-N 489.018 5.179 0 40 JKAB CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255381 FMKRPAQCDXYNPK-UHFFFAOYSA-N 461.949 5.940 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1ccc(COc2ccc(F)cc2)o1 28229761 BLLKPXLGTPQRAY-UHFFFAOYSA-N 453.901 5.765 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)c1ccccc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 30954621 XMZJFUBVPBAANO-OKILXGFUSA-N 472.429 6.380 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2cc(C)ccc2C)CC1=O 31903479 AVARIZAKZLFLRT-HSZRJFAPSA-N 483.612 6.041 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=N/[N+]2=C2/NC(=O)S/C2=C\c2ccccc2Cl)cc1 32594628 MXTLMNNTZKVLPF-AUAXKSBWSA-O 474.993 6.106 0 40 JKAB Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2ccccc2c(=O)n1CCC(C)C 32984672 NYHUPJPGDHCTGU-UHFFFAOYSA-N 453.995 6.352 0 40 JKAB COc1ccc(OC)c(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)c1 33026395 NGUZNZHCNDUPIK-UHFFFAOYSA-N 496.976 5.301 0 40 JKAB O=C(O)CCC(=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 33657265 LLZZKDDEAGYORC-RWRBZCLOSA-N 457.357 5.981 0 40 JKAB CCCCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCc4cc(OCc5ccc(F)cc5)ccc4[C@@H]3CC[C@]12C 34387361 IYDDXZIYBLCCFG-MKUBVAFBSA-N 464.621 7.363 0 40 JKAB Cc1ccc(C2=N/C(=C/c3ccc(Br)cc3)C(=O)N2c2ccc(Br)cc2)cc1 34720410 FXAHVXJSIRISMU-KGENOOAVSA-N 496.202 6.355 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1NC(=O)c1cccc(Cl)c1 35104377 WIUHHKUVJWYKEJ-UHFFFAOYSA-N 458.967 5.327 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)n2)cc1 35362204 ULMYKGUHNAMASD-UHFFFAOYSA-N 494.450 6.467 0 40 JKAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N(c1ccccc1)[C@@H](C)c1ccccc1 40157898 LPTYBDMQCVPBET-INIZCTEOSA-N 453.468 5.097 0 40 JKAB Cc1nc(NC(=O)C[C@@H]2CCCCO2)sc1-c1csc(Nc2nccc3ccccc23)n1 40556457 OQUAVJNPTLVSGT-INIZCTEOSA-N 465.604 5.765 0 40 JKAB CC(C)(C)C(=O)[C@H]1[C@@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 49908088 HJEHXQVXTICLLY-PDPZDVJFSA-N 482.605 5.462 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1CSc1nnc(-c2ccncc2)n1CC(F)(F)F 58018543 WKRHPWYKICVDQM-UHFFFAOYSA-N 464.904 5.342 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)NC[C@H]1CCCO1 59474864 RATLCXPXZPLUFF-GOSISDBHSA-N 477.611 5.089 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 59557269 VSWKMHYPKXVRBH-VGOFMYFVSA-N 466.412 5.968 0 40 JKAB Fc1ccc(-n2c(-c3ccccc3)nn(CN3CCN(c4cccc(Cl)c4)CC3)c2=S)c(F)c1 62640874 YTJGLMNGVZZPJR-UHFFFAOYSA-N 498.002 5.782 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3ccsc3c2=O)c1C 67217216 NAQJBXGGIFLBFT-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C 96247962 LVRIAVNYYISWTH-UHFFFAOYSA-N 454.736 8.692 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc(Br)c1 100187217 LIKKPYHHTRGSFE-SAZLYLDSSA-N 482.377 5.873 0 40 JKAB O=C(N[C@H]1C[C@@H]2CC[C@@H]1C2)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 100219170 ZVWVNWIMSYZWHR-RQTOMXEWSA-N 460.599 5.001 0 40 JKAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 101096633 PXSBOFFPANTTHJ-ZRBLBEILSA-N 467.352 5.607 0 40 JKAB COc1ccc([C@H]2C=C(Nc3cccc4ccccc34)C(=O)N2c2cccc3ccccc23)cc1OC 103685005 KAPKNAPPSJYJKN-GDLZYMKVSA-N 486.571 7.094 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1cccc(Br)c1 107996939 VDDNWVJWAKFVBF-UHFFFAOYSA-N 452.805 5.220 0 40 JKAB Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1 113963113 GBABQAXLMPYPIX-JOCHJYFZSA-N 464.631 5.377 0 40 JKAB CCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(N)c3cc2C1 215736378 USWADEVBXHOUEW-CQSZACIVSA-N 477.552 6.571 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 216459546 RQYFFQLDXSDOGE-SFHVURJKSA-N 462.615 6.364 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2)cc1 216470031 XWHCYRFYAMEAHQ-MUUNZHRXSA-N 484.621 5.648 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 222552712 HGHDBHGKJSLSBQ-NTKDMRAZSA-N 491.097 5.943 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 223077970 PZKGHLQKUDFMOT-SJORKVTESA-N 451.007 5.044 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1Cl 223088201 CKWAJJBNLXSYIH-PKTZIBPZSA-N 455.002 5.970 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1C 223315350 IFPXSWSMILQWGV-SQHAQQRYSA-N 472.629 5.237 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1 223408861 HVTBYOCDSFDPKV-MOPGFXCFSA-N 460.422 5.087 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(OC)c2)cc1 223432486 SFZHDUKMMBNRBH-UIOOFZCWSA-N 470.598 5.062 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223434697 RAAYEYYRAMUFQF-KAYWLYCHSA-N 468.626 5.670 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223519814 IJKIODUKFHEBJN-LXFBAYGMSA-N 491.075 6.054 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC1CCCC1 223941609 MCAWRFDXQAIRKK-GOSISDBHSA-N 493.500 6.011 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 223944372 LMWVKRANILGJLA-NRFANRHFSA-N 487.830 6.052 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 223977080 DAMGHVHJKCIFCB-OAHLLOKOSA-N 451.369 5.151 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 224080646 QEEOTNJXIIPNPF-XMMPIXPASA-N 492.641 5.633 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224114577 ATBGMJDULLOLSF-QHCPKHFHSA-N 459.055 5.439 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 224478444 BTJAVNFQLYKWMH-FQEVSTJZSA-N 453.435 5.337 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 224568521 XJZVVSJOOIZWHX-VWLOTQADSA-N 468.663 5.352 0 40 JKAB Cc1ccccc1CN(C(=O)CSc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224767858 BXTXKDYKKFGGGM-AREMUKBSSA-N 460.643 5.252 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2cccc(C)c2)cc1NC(=O)C(C)C 224801382 GUJUBCIIUQXDCO-XMMPIXPASA-N 468.644 5.379 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)c(OC)c1 224818204 BLGCOOLWKRQNHG-LOSJGSFVSA-N 489.622 6.020 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2c(C)cccc2CC)S(C)(=O)=O)cc1 224844741 BWZXTXLHRATQDJ-OAQYLSRUSA-N 458.668 5.470 0 40 JKAB Cc1cccc(C(C)C)c1N(Cc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1)S(C)(=O)=O 224859621 HXCFXBWJLKJIDL-JOCHJYFZSA-N 478.658 5.618 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3c(C)cccc3C(C)C)S(C)(=O)=O)cc2)c1 224860394 JQBMUKIKIUNOSN-UHFFFAOYSA-N 480.630 5.483 0 40 JKAB COc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224931356 NRIGSGHPXBUUFQ-QGZVFWFLSA-N 493.431 5.247 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 224937134 ASICWNRTPCBGLC-QGZVFWFLSA-N 473.400 5.469 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)cc1Cl 224951671 IGQOSXLKKMADGG-UHFFFAOYSA-N 467.750 6.985 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)c2ccccc2O1 224992060 KLQJMLNKZXVRLL-HSZRJFAPSA-N 475.460 6.404 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225158862 YRMUZESPKZLSRG-OALUTQOASA-N 452.982 5.204 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 225187649 KVPUOHMZXSQGMI-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 225225933 GZVKPCJWGPBNDM-NRFANRHFSA-N 467.462 5.560 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 225282729 UPMGWFDXUANYJX-OAQYLSRUSA-N 467.462 5.809 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCCc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c1 225296612 UOWSEFOHDLJNQM-UHFFFAOYSA-N 485.049 5.286 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 225312491 NFKQZZBPZPUANO-NDEPHWFRSA-N 472.629 5.239 0 40 JKAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225446502 DYRHDWWBYVJYLD-NDEPHWFRSA-N 456.630 5.585 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 225461403 PYZFGNKLSLVJSP-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 225549133 HIHUSCANPKZDHL-RUZDIDTESA-N 481.061 5.517 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)cc(C)c1Br 225568535 VESNKHAFZPRMGG-KRWDZBQOSA-N 495.845 5.040 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(-c2ccccc2)c1)Nc1ccccc1F 225621765 HDLJJAYVRSAULC-CLJLJLNGSA-N 485.588 5.013 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)ccc1O[C@@H](C)CC 225766891 SHOGNBFEHKYWTN-KRWDZBQOSA-N 492.443 7.188 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)c1 225870971 YBSXHHCJGPRKFG-GOSISDBHSA-N 453.966 6.979 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225970435 IYMCTDHZHAQJKB-NRFANRHFSA-N 478.710 5.112 0 40 JKAB CCc1ccc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCC[C@H]5CCCC[C@H]54)nc23)cc1 245237059 DLSIUUOBBCUDPG-NFBKMPQASA-N 473.646 5.344 0 40 JKAB O=C(c1ccnc(Cc2ccc(F)cc2)c1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257205952 BBFCTQQVSNSQIX-QFIPXVFZSA-N 473.523 5.549 0 40 JKAB O=C(c1ccnc(Cc2ccccc2)c1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257219525 DHCBLQCGKHBRBD-QHCPKHFHSA-N 455.533 5.410 0 40 JKAB O=C(O)c1ccc([C@H]2CCCN2S(=O)(=O)CCCc2ccccc2)nc1CCCc1ccccc1 257248660 JERGQHWHQXMOEI-HHHXNRCGSA-N 492.641 5.055 0 40 JKAB Cc1ccc(NC(=O)COc2cccc([C@@H]3SCC(=O)N3c3ccc(Cl)cc3)c2)cc1 408557514 OAPAUZHZYVCHEF-DEOSSOPVSA-N 452.963 5.445 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 408585877 JTIPTVZHOKBNSG-UHFFFAOYSA-N 471.022 5.601 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1S(=O)(=O)Nc1ccccc1 408622816 RNLRASKSAVSUDP-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)Nc1cccc(C(F)(F)F)c1 408627537 NZAIZKAVXUFEHA-UHFFFAOYSA-N 466.868 5.173 0 40 JKAB COc1cccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)c1 408640474 ICKMYKHMYYJEQC-INIZCTEOSA-N 481.346 5.242 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4cccc(Cl)c4C)CC3=O)cc2)cc1 408667580 ULSJNRIVJSOAHY-IBGZPJMESA-N 492.959 5.284 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccccc5C)cc4)cc3)C(=O)[C@H]2C1 408675208 APCLOZZZBDUCKL-DQEYMECFSA-N 466.537 5.885 0 40 JKAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408678239 HQRQWQAONRHIAG-UHFFFAOYSA-N 462.596 6.005 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc(Br)c1OC(C)C 408903153 UZANFCHULXKVRK-LDADJPATSA-N 462.365 5.876 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(Cl)cc1 409104386 YRXCELZHJRSQLP-UHFFFAOYSA-N 469.825 6.292 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1 409109124 YCGIOLVIBGDYOG-UHFFFAOYSA-N 456.615 5.768 0 40 JKAB COc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccccc1Cl 409111078 AFJVXZWKKMWRFR-UHFFFAOYSA-N 493.772 6.453 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1 409116564 VMVRSLDSFHLUEZ-UHFFFAOYSA-N 459.973 7.722 0 40 JKAB O=C1S/C(=C/c2cccn2-c2ccc(I)cc2)C(=O)N1CC1CCCCC1 409136064 WLGVHNJSPUJGHD-CPNJWEJPSA-N 492.382 5.699 0 40 JKAB Fc1cccc(COc2c(Br)cc(Br)cc2CNc2ccc(Cl)cc2)c1 409180306 WCQGKFDQBDSSEZ-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C1=O)c1ccccc1 409218713 JVFIJFZSPJCELP-YDZHTSKRSA-N 481.932 5.977 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C1=O)Nc1cccc(F)c1 409235514 BSERQQYPKVXDQC-ZMOGYAJESA-N 485.540 5.504 0 40 JKAB CCCc1nc(COc2cc(C)ccc2C)c(C(=O)O)cc1-c1ccc(Br)cc1 585265333 LTWQUXAFLJDFQN-UHFFFAOYSA-N 454.364 6.358 0 40 JKAB CCCOc1ccccc1-c1ccc(C(=O)NS(=O)(=O)c2cccc(Cl)c2)c(CC)c1 585265439 LLECKYINFMEHML-UHFFFAOYSA-N 457.979 5.477 0 40 JKAB O=C(CCCn1cccn1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643557431 ZUFPVHIEUIPORM-MHZLTWQESA-N 480.612 5.308 0 40 JKAB O=c1c2cc(F)c(F)cc2nc(SCc2nc(-c3cccc(Br)c3)no2)n1C1CC1 2087188636 QPWNGKCMKZXKFQ-UHFFFAOYSA-N 491.317 5.114 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 660116 ZOZQISUYWSAYSP-UHFFFAOYSA-N 482.216 5.340 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2ccccc2OC)c1C 778421 UJBDHQKJLKXZGC-UHFFFAOYSA-N 458.923 5.010 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccccc3)c(=O)[nH]c2c1 875241 RKTIBQOLNAENMH-UHFFFAOYSA-N 471.582 5.273 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 1092497 FFHYJWLJNHVWHX-FCCHYQJHSA-N 496.006 6.446 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2O)n1CCc1ccccc1 1223690 HGAPLTMGHPWJMY-UHFFFAOYSA-N 458.587 5.241 0 40 JKAB O=C(Nc1cc2c(cc1C(=O)c1ccccc1Cl)OCCO2)c1cccc(Br)c1 1441738 SAMZXQHSMNUDCZ-UHFFFAOYSA-N 472.722 5.357 0 40 JKAB CCCc1c(C(=O)O)c(-c2cccc3ccccc23)c(CCC)c2c1-c1cccc3cccc-2c13 1573442 HZFBTUAYDXEOHE-UHFFFAOYSA-N 456.585 8.911 0 40 JKAB O=C(NCCc1ccccc1)c1cc2ccc(OC(=O)c3cccc4ccccc34)cc2oc1=O 1907165 XVQRHSBNCMALDO-UHFFFAOYSA-N 463.489 5.138 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCCCCCCCC2)c1ccc(Cl)cc1 2078784 XJYXFGIVYZPPPV-UHFFFAOYSA-N 464.005 7.147 0 40 JKAB CCc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3cc(Cl)c(Br)cc3C)c2c1 2079806 UOKDPGHTZGSJMZ-UHFFFAOYSA-N 479.805 7.441 0 40 JKAB CCC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccc(OC)c4)nc4ccccc34)c2C(N)=O)C1 2083731 JPDIXGJQERABLV-QGZVFWFLSA-N 499.636 6.228 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)NCC4CCC(C(=O)O)CC4)c(C)c3cc2c1-c1ccccc1 2112557 SRPFLAWELYPLTR-UHFFFAOYSA-N 487.552 5.373 0 40 JKAB biogenic O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc(C(=O)Nc2ccccc2)cc1 2262985 OOBPHULPRVSCCW-UHFFFAOYSA-N 488.547 5.345 0 40 JKAB CCN(CC)C(=S)Sc1nc(Nc2ccc(C)cc2C)nc(Nc2ccc(C)cc2C)n1 2282279 AULPESGYDZMRHS-UHFFFAOYSA-N 466.680 6.311 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)c2ccc3ccccc3c2)cc1 2338409 PKYJONXPRIHEGY-UHFFFAOYSA-N 495.604 6.373 0 40 JKAB Cc1ccc([C@]2(C)CC(C)(C)N(C(=O)CSc3nc4ccccc4s3)c3ccccc32)cc1 2346797 IAEVULYDXOYTGQ-NDEPHWFRSA-N 472.679 7.218 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(Cl)cc5)cn4c2C(=O)NC2CCCCC2)CCCC3)cc1 2434916 PJNPCOMYGDCICW-UHFFFAOYSA-N 486.059 7.435 0 40 JKAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 2590445 OBKOMQJAWRVQIR-JOCHJYFZSA-N 471.937 5.568 0 40 JKAB biogenic CC(C)c1ccc(S(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccc(F)cc3c2=O)cc1 2694420 XAMLYYQJMIGKBN-UHFFFAOYSA-N 453.510 5.284 0 40 JKAB CCCCSc1nnc(CSc2nc(C)cc(C)n2)n1-c1cccc(C(F)(F)F)c1 2706445 XLVDSFIDOROZFI-UHFFFAOYSA-N 453.559 5.877 0 40 JKAB O=C(NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)c1ccc(-c2ccccc2)cc1 2721234 GUVBDGJYEXSTCH-UHFFFAOYSA-N 483.036 7.677 0 40 JKAB COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1cc(C)ccc1C 2889787 ZLNKIAKKLMQNLR-UHFFFAOYSA-N 474.376 5.599 0 40 JKAB COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1 2930827 WLMPZZMACNTOJG-UHFFFAOYSA-N 474.698 5.673 0 40 JKAB COC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cn(-c2ccc(F)cc2)nc1C(F)(F)F 3048864 VJVBPTABSCSINR-UHFFFAOYSA-N 483.780 5.931 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1 3267359 CZDURLZFHDIBNW-UHFFFAOYSA-N 465.600 5.194 0 40 JKAB CC[C@@H]1CSc2n1cc(-c1cc(C)n(CCc3ccc(OC)cc3)c1C)[n+]2-c1ccccc1C 3289576 CBUXOHJBOFHJOK-XMMPIXPASA-N 472.678 6.467 0 40 JKAB O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1ccccc1Sc1ccc(Cl)cc1 3298056 QIUKMMUUQKOXHL-UHFFFAOYSA-N 479.907 6.234 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Oc1ncnc2ccccc12)c1ccccc1 3312658 LZWNVGRFRZVAHL-FQEVSTJZSA-N 457.839 6.061 0 40 JKAB CCCN(CC1CC1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1C 3313737 LNZXUTPSUOMCEG-UHFFFAOYSA-N 459.619 5.465 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccccc2Cl)c1 3315794 RGKNKNKXBYLHBM-OALUTQOASA-N 469.054 6.086 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N1c2ccccc2C[C@H]1C 3316262 BKMCQCOBJKORSD-LJQANCHMSA-N 482.625 5.646 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 3353912 OQJBZDWDWREHMC-QHCPKHFHSA-N 466.578 5.012 0 40 JKAB Cc1nc(SCC(=O)N[C@@H]2CCCc3ccccc32)c2c(-c3cccs3)csc2n1 3433902 HAPUMNHAUMRDDG-GOSISDBHSA-N 451.642 6.014 0 40 JKAB Cc1cc(CNC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)cc(C)c1O 3448045 CQYSWQSVYFPWQH-UHFFFAOYSA-N 490.604 5.058 0 40 JKAB COc1cc(-c2cc(C(=O)N(C)Cc3ccc(SC)cc3)c3ccccc3n2)cc(OC)c1OC 3449224 HSCXNXIYORCMMZ-UHFFFAOYSA-N 488.609 5.922 0 40 JKAB CCCCC(O)(CCCC)C1=NN(c2ccc(F)cc2)C(=O)C(c2ccccc2)(c2ccccc2)O1 3616680 RIIQHKVNQCBGSP-UHFFFAOYSA-N 488.603 6.558 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 3656110 NNPVZNBYGZGRKO-XMMPIXPASA-N 475.928 5.605 0 40 JKAB CCCOP(=O)(OCCC)[C@@H](Nc1ccc(Br)cc1)c1c[nH]c2ccccc12 4013153 ZMPPYHAKWRHONS-OAQYLSRUSA-N 465.328 7.087 0 40 JKAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)C(c2ccccc2)c2ccccc2)CC1 4125334 GDZVETQZSZBBMJ-UHFFFAOYSA-N 461.993 5.169 0 40 JKAB CCCCN(CCCC)CC[C@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1 5390177 REEVLVPXJOXROP-NRFANRHFSA-N 476.505 7.112 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccccc3NC(=O)c3ccco3)cc2)cc1 8383392 GXEPYVVAQCKCSO-UHFFFAOYSA-N 483.476 5.099 0 40 JKAB CC(=O)C1=NN(c2cccc(Cl)c2C)[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 8442463 IWZDDSSTTNVURQ-VWLOTQADSA-N 460.990 6.159 0 40 JKAB Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c12 8448537 RMIVQAVVFZCYCU-UHFFFAOYSA-N 463.534 6.805 0 40 JKAB C[C@]12CC[C@H]3c4cc(C=O)c(OCc5ccccc5)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OCc1ccccc1 8665534 OGJQIOIIMVVCNI-LMPUCWAFSA-N 480.648 7.520 0 40 JKAB O=C(NC1CCCCCC1)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8759089 UHDJWURXWRPJCT-HXUWFJFHSA-N 478.036 5.904 0 40 JKAB Oc1ccccc1/C=C/c1cc(C(F)(F)F)nn1-c1nc(-c2ccc(Br)cc2)cs1 8770005 IPGGTVIGOLGMCA-JXMROGBWSA-N 492.320 6.653 0 40 JKAB O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1 8809834 FMVGYAFTJZJPDI-UHFFFAOYSA-N 495.667 7.790 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1 8815731 JUGRYQSGDWCBFD-MYYYXRDXSA-N 499.567 5.812 0 40 JKAB CC[C@@H](C)COC(=O)c1c(N)n(-c2ccc3c(c2)c2ccccc2n3CC)c2nc3ccccc3nc12 8871033 XIMXQOJWPMUGOF-GOSISDBHSA-N 491.595 6.487 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](Cc3ccccc3)N1C(SCc1ccccc1C)=N2 8888428 GVHYDDYUELXAAQ-QFIPXVFZSA-N 471.582 5.147 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1 8894623 DJSLDCSNBHIDTB-OVCLIPMQSA-N 497.668 6.502 0 40 JKAB CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccncc1)[C@]21C(=O)Nc2ccccc21 9015807 CDKPVMWAAKYWAN-FVCFNFBRSA-N 491.591 5.060 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@@H]1C)c1ccc(F)cc1 9053614 YZBYTNCSCMRWOZ-FIKGOQFSSA-N 453.587 5.200 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)Nc1ccccc1C(F)(F)F 9059357 AAYFKQJAXDZLFT-UHFFFAOYSA-N 474.552 6.124 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc(Cl)cc5)nc4c32)cc1 9109905 AONBTTLFNPSWAB-XMMPIXPASA-N 490.950 6.892 0 40 JKAB COc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)cc1Cl 9124448 GONQWVVSFPBOPD-UHFFFAOYSA-N 454.921 5.372 0 40 JKAB COc1ccccc1Oc1c[nH]nc1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1O 9129492 HWQQNXQDAQHNNE-UHFFFAOYSA-N 457.313 6.469 0 40 JKAB CCCN1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccc(Cl)c(Cl)c3)=NN12 9235361 BWZIPEDVKIIEPJ-NRFANRHFSA-N 460.405 5.748 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1 9242222 VFVSHGFUZMYSFU-UHFFFAOYSA-N 469.997 6.710 0 40 JKAB CCOc1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)sc2c1 9354768 RRFXSXUCXQPXTB-UHFFFAOYSA-N 467.572 5.057 0 40 JKAB O=C(CSc1nnc(CNC(=O)c2ccccc2)n1-c1cccc(C(F)(F)F)c1)c1ccccc1 9368974 UQOBEDCRTIFQGC-UHFFFAOYSA-N 496.514 5.191 0 40 JKAB O=C(C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)=NC1=O)Nc1ccc(F)cc1 9386459 MGIIZKZTQHCLQE-FPOVZHCZSA-N 496.951 5.250 0 40 JKAB COC(=O)c1ccc(Oc2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)cc1C(=O)OC 9434861 XALJBKOCWRPJDR-UHFFFAOYSA-N 491.540 5.367 0 40 JKAB Cc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1ccc2c(c1)OCO2 9637605 MWVWYMDBAFVOTO-UHFFFAOYSA-N 454.482 5.147 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c(C)c1 9664169 GAXHHPLDCZXJQE-UHFFFAOYSA-N 477.033 6.303 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 9881582 KWHZXGXAAWCVFL-PMACEKPBSA-N 495.668 6.025 0 40 JKAB Cc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(OCc5ccccc5)cc4)nc32)cc1 9934556 RDIPUNHKUDPGPH-UHFFFAOYSA-N 473.498 7.302 0 40 JKAB CN(Cc1c(F)cccc1Cl)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 10346792 MZPLJHDSDCFBGJ-UHFFFAOYSA-N 456.930 5.071 0 40 JKAB Cc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1NS(=O)(=O)c1ccccc1 10363134 HSZXIUXCQAJBBS-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB O=C(c1cccs1)N(Cc1ccc(-c2cc(Cl)ccc2Cl)o1)[C@@H]1CCS(=O)(=O)C1 12062967 IMFSHXOSVKLGFJ-CQSZACIVSA-N 470.399 5.144 0 40 JKAB CCc1ccc2c(c1)[C@]1(Oc3c(OC)cccc3[C@H]3CC(c4ccc(Cl)cc4)=NN31)C(=O)N2 12130247 SZMKYPJAJBTYGN-GJZUVCINSA-N 459.933 5.260 0 40 JKAB COc1ccc(OC)c2c1[C@@H](c1cccc(NC(=O)CCC3CCCCC3)c1)O[C@@H]1CCCC[C@H]21 12420191 LLFCQXHGDPMUTB-FVBCXUTKSA-N 477.645 7.149 0 40 JKAB COc1cc(C2=NNC(c3cccs3)=Nc3ccc(C(C)C)cc32)ccc1OCc1ccccc1 12497628 CELMFVTVMQGBNY-UHFFFAOYSA-N 481.621 6.893 0 40 JKAB Cc1ccc(-n2cnnc2SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1Cl 12514737 ADSVYYZKRRWWFZ-GFCCVEGCSA-N 455.798 5.505 0 40 JKAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccccc1C(=O)c1ccccc1 12555846 JGWZRRNAINZESK-UHFFFAOYSA-N 463.489 5.337 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c1 12636541 UTUOPXPEJUEZJB-IBGZPJMESA-N 452.510 5.597 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1NCc1cccc(C(F)(F)F)c1)c1ccc(F)cc1 12819770 WNOADIWHQLPKLR-UHFFFAOYSA-N 476.455 5.201 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 13014104 VQVCEHUPQSZDRD-UHFFFAOYSA-N 494.510 5.291 0 40 JKAB Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)cc1 13061185 KKCHMPATEJGSIT-UHFFFAOYSA-N 453.995 5.309 0 40 JKAB C[C@H]1CCC[C@H](NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(F)c(Cl)c2)[C@@H]1C 13134045 VKVKMUNLOJTFBN-IWLLQYOYSA-N 488.028 5.600 0 40 JKAB Cc1sc2nc(CS[C@@H](C)C(=O)NC(c3ccccc3)c3ccccc3)[nH]c(=O)c2c1C 13137921 DWVFECDKBOTZNL-KRWDZBQOSA-N 463.628 5.129 0 40 JKAB C[C@H](Sc1nnc(-c2cccc(Cl)c2)o1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13164291 XUMWGQCNXMDVIM-JTQLQIEISA-N 478.933 5.911 0 40 JKAB O=C(Nc1cccc(NC(=O)N2CC[C@H](c3ccccc3)C2)c1)N1CC[C@H](c2ccccc2)C1 13564132 LFHWTGRFELLXLW-ZEQRLZLVSA-N 454.574 5.729 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13683574 XLULDDQGXGJFGV-OAHLLOKOSA-N 475.825 5.136 0 40 JKAB COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)c1 13811185 VEXVRBYXMBSEMZ-JWQCQUIFSA-N 490.922 5.301 0 40 JKAB Cc1cc(NC(=O)c2cccc(COc3ccccc3)c2)ccc1NC(=O)c1cc2ccccc2o1 13880561 ZAWYTWMTTCYEPH-UHFFFAOYSA-N 476.532 6.825 0 40 JKAB O=C(Nc1ccc(Oc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1)c1cccc(Cl)c1 13986725 JPSSMTMIAZYHLT-UHFFFAOYSA-N 477.347 7.290 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1C 14272116 DGFGNEBACJBIQX-UHFFFAOYSA-N 461.732 7.024 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1 14272734 DTCMYSYBRCZGTQ-UHFFFAOYSA-N 457.317 5.305 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1Cl 14276170 MHSPRMJCWWOBAM-UHFFFAOYSA-N 493.972 5.864 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)c2cc(F)c(F)cc2Cl)c1C(=O)N1CCOCC1 14389920 ANUIXOJLDYOAKX-UHFFFAOYSA-N 476.932 5.380 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)cc2)c1 14396587 UMHSKFVMPLRKQP-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB C[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccc(Cl)cc4Cl)cc2)N3)C1 15947719 YEUQGHGDJWOYCD-QKVFXAPYSA-N 487.408 6.828 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)c1 16045011 JAMATZAAHHJDRZ-UHFFFAOYSA-N 479.627 5.655 0 40 JKAB Cc1cc(C)c(NC(=O)NC[C@H]2C[C@@H](CNC(=O)Nc3c(C)cc(C)cc3C)C2(C)C)c(C)c1 16267260 XMYOLPMKSZORMT-ZRZAMGCNSA-N 464.654 6.143 0 40 JKAB Cc1cccc(-n2c(-c3ccc(Br)cc3)nn(CC(=O)Nc3ccccc3)c2=S)c1 16769230 YCIBSLJIWAKITI-UHFFFAOYSA-N 479.403 5.780 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 16789267 HEOJXFBGCKTROY-UHFFFAOYSA-N 471.797 5.568 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccccc2OCc2ccccc2)n2ncnc2N1 17086306 SOZKYUIDJHFAPR-SANMLTNESA-N 465.557 5.402 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)cc1 17113568 NDKPCNJGTRVCTP-UHFFFAOYSA-N 468.550 5.007 0 40 JKAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)cc2Cl)cc1 17251599 CQEJAAHILSNNHK-UHFFFAOYSA-N 475.357 5.490 0 40 JKAB Cc1ccc(CN(C)C(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)c(C)c1 17759119 LWZSINONWDMNDC-UHFFFAOYSA-N 462.644 5.287 0 40 JKAB COc1ccc(NC(=O)c2cc(I)ccc2NC(=O)c2ccccc2C)cc1 19908591 WRNHOMQKJAXEQD-UHFFFAOYSA-N 486.309 5.113 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1 19931934 FKSHLHSMKFLYLH-DEOSSOPVSA-N 480.630 5.184 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 20042755 VYYKEYDNNRTWON-PMERELPUSA-N 498.648 5.713 0 40 JKAB CCSc1ccccc1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 20044172 BLVMURUFHZVTTG-GOSISDBHSA-N 470.616 5.384 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1 20061262 VAIZKXXYGPEFBQ-UHFFFAOYSA-N 493.810 5.321 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2cccc(Cl)c2C)cc1 20453072 LDLWKZRLXJVGHB-UHFFFAOYSA-N 491.440 5.464 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 20486496 JZNJLSUXNUSRLD-HSZRJFAPSA-N 499.032 5.128 0 40 JKAB CCc1ccc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)cc1 21117347 NIYQHHQXMNQNRA-UHFFFAOYSA-N 460.477 5.603 0 40 JKAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)C)cc3)cc2)CC1 21579682 VTBKDAZHJFKCOJ-UHFFFAOYSA-N 492.019 5.687 0 40 JKAB C[C@@H](OC(=O)CCc1ncc(-c2ccccc2F)o1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 21803673 JVYWZMVEGRMIHM-GFCCVEGCSA-N 482.842 5.239 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2)c(-c2nnc(SCC(=O)Nc3cccc(C)c3C)nc2O)c1 21882768 TWQQTIOKLAKJNY-UHFFFAOYSA-N 499.596 5.153 0 40 JKAB CCOc1cc(CNC2CCCCCCC2)cc(Br)c1OCc1ccccc1Cl 22076308 QHHXGWIPBCAIBN-UHFFFAOYSA-N 480.874 7.283 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cccc(Cl)c3Cl)o2)cc1Cl 22576254 JOKBAHIZFVBMDZ-CSKARUKUSA-N 465.789 6.742 0 40 JKAB CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccco4)cc3Cl)CC2)cc1 22752774 VGMIDDQJTNNMFH-ZRDIBKRKSA-N 493.991 5.336 0 40 JKAB Cc1ccccc1NC(=O)[C@@H](Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)c1ccccc1 22756448 QQBOHDOLFAVIRX-SANMLTNESA-N 496.588 6.418 0 40 JKAB O=C(Nc1cccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1)c1cccs1 23957160 RNUCNHOICIOXPM-UHFFFAOYSA-N 494.926 5.030 0 40 JKAB O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2ccc(Cl)cn12 23967813 XIHBDMWKJVYZLT-UHFFFAOYSA-N 465.991 5.009 0 40 JKAB C[C@@H](SCc1ncc(-c2ccc(Cl)cc2)o1)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 25092724 HCAPRDIEJFNFOJ-GFCCVEGCSA-N 469.975 6.547 0 40 JKAB C[C@@H]1Cc2cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2N1C(=O)c1ccccc1 28207043 GDUNOOZTDJLMKH-HSZRJFAPSA-N 496.632 5.669 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(Br)cc3F)c2)cc1 30852971 AITMOGORUXYZCF-UHFFFAOYSA-N 497.773 5.603 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC(C)CC4)cc3)cc2)cc1 30866176 PENQDFHZCBSKMV-UHFFFAOYSA-N 477.630 5.280 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]1c1ccccc1 31817062 SVMASLBUCIJMAQ-HHHXNRCGSA-N 467.569 5.516 0 40 JKAB CCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)Cc1nnc(-c2ccco2)o1 32665035 CQSUULOAAPYIDW-QGZVFWFLSA-N 481.603 5.043 0 40 JKAB CC(=O)c1cc2c(cc1NC(=O)c1oc3ccccc3c1CSc1nc(C)cs1)OCO2 32717042 QBZIRFKYTUVNKX-UHFFFAOYSA-N 466.540 5.674 0 40 JKAB NC(=O)N[C@@H](CC(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccccc1F 32794852 RNFYJAUZUBIQBN-CYFREDJKSA-N 478.955 5.008 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(Cl)cc3F)c2c1 32985780 AGRWZKHDGAXQAM-UHFFFAOYSA-N 478.907 5.889 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)ccc1OCCOc1ccccc1 32995989 CBFBWFAEPOCGCE-UHFFFAOYSA-N 465.549 6.367 0 40 JKAB COc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)C1c2ccccc2Oc2ccccc21 33931314 AZCJHHSJTCPTHG-SLTKKEMYSA-N 469.581 5.828 0 40 JKAB biogenic Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2Cl)cc1 34888612 JNXBRRZAXIWNNT-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccccc2Br)cc1OC 35169043 CRGVTOYZQLSDNG-UHFFFAOYSA-N 490.135 5.103 0 40 JKAB CCOC(=O)c1c(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)sc2c1CCCC2 39749591 AXGMUOZTCKQADV-UHFFFAOYSA-N 461.027 5.308 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(C)c(I)c(C)c1 57315915 PAORCTGWDKNGRZ-UHFFFAOYSA-N 450.103 5.476 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccc(-c2ccccc2)cc1 58978828 YSHOGOJYQLMMRN-UHFFFAOYSA-N 468.578 5.747 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(S[C@@H](C)C(=O)Nc4nccs4)sc3c2)cc1 59489620 KVXNSNMUHMJFKU-ZDUSSCGKSA-N 454.602 5.433 0 40 JKAB CC1(C)C[C@@H](NC(=O)N2CCc3ccccc32)C[C@@](C)(CNC(=O)N2CCc3ccccc32)C1 59497657 HOMLZVGGBSJTKC-SKCUWOTOSA-N 460.622 5.116 0 40 JKAB CCCOc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c1 59557292 RGRQYXWBUNEMPT-UHFFFAOYSA-N 464.009 5.703 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N[C@H](C)COc1ccccc1C(F)(F)F 60012762 WSXHYMSCTHCCEM-GFCCVEGCSA-N 455.839 5.189 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(O)cc2)cc(Br)c1OCc1ccccc1F 62715631 BGLNPLCPQXVIBA-IZZDOVSWSA-N 472.310 5.533 0 40 JKAB O=C(NCc1cccs1)c1ccc(-n2ccnc2SCC(=O)c2ccccc2Cl)cc1 67206582 JBLVUPAWTYKCFP-UHFFFAOYSA-N 468.003 5.492 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2ccsc2c1=O 67209352 STAXXSVNMUWWJV-UHFFFAOYSA-N 475.517 5.505 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nc3cc(C)[nH]c3c2=O)cc1 67237067 UCXWCBQJBNYWQS-UHFFFAOYSA-N 452.967 5.023 0 40 JKAB CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3C[C@@H]3O[C@]4(CC[C@H](C)CN4)[C@@H](C)[C@@H]32)C1 70688150 RRKWIQVQKFFJJW-BOZJQROVSA-N 469.710 6.248 0 40 JKAB biogenic Cc1c(CCC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 79188573 AILNQBVJVFAWKW-NBGIEHNGSA-N 492.660 5.767 0 40 JKAB biogenic COc1cc([C@H]2c3c(c4ccccc4oc3=O)Nc3ccc4ccccc4c32)cc(OC)c1OC 100249541 JDDGPUYDQPTGIM-XMMPIXPASA-N 465.505 6.209 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c(C)c1 100444622 HARNMLANQGUHEB-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB CCCOc1cccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)c1 102646592 SUYHFAZTIDTEFN-QHCPKHFHSA-N 472.507 6.830 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2 102834324 WCNIUJWDZJIEAF-VMFHFQHDSA-N 470.198 5.282 0 40 JKAB CC1(C)CC2=Nc3ccccc3N([C@@H]3OC(=O)c4ccccc43)[C@@H](c3ccccc3)C2=C(O)C1 105798454 AERQYSXUKAEPHE-RRPNLBNLSA-N 450.538 6.822 0 40 JKAB O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 106741510 DVSHHHFKKHWLPU-CQPUUCJISA-N 458.706 5.318 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3Cl)c(Br)c2)cc1Cl 107583234 MFNZPFXIQVYLFG-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@@H](C)c1ccccc1Cl 118552856 WWQTWEWAPUCDDZ-KRWDZBQOSA-N 490.943 6.907 0 40 JKAB CCOP(=O)(OCC)[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O 118924063 PAGAUXDBGHRKRS-KFGZADJESA-N 452.572 5.760 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O)Nc1ccccc1 214641798 FELDIJMBASOUOE-HYARGMPZSA-N 478.957 5.594 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1C 216465119 BWXSTJKCVGYRDO-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1C1CCCCC1 223086684 CFNXHYHSHAWPBC-DHIUTWEWSA-N 459.644 5.787 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 223260461 QNXDJGCGZXWSHY-LVXARBLLSA-N 495.088 5.987 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1 223351983 LQOGRBJBTSHWDJ-AREMUKBSSA-N 495.088 5.740 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)o1 223477907 JZAGGSSUIYIIRQ-RPWUZVMVSA-N 460.990 5.871 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1 223512679 IJASWERAGNDJNG-LOSJGSFVSA-N 456.571 5.308 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 223540654 GFORJCTUVVIZBR-FQEVSTJZSA-N 451.394 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 223542260 DAGGOKSAISQJDX-HFZDXXHNSA-N 463.021 5.437 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 223741172 PHTCPWCTLPUKLJ-FIPFOOKPSA-N 490.619 5.376 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 223763444 PJODQNWVQOLMCB-AMGIVPHBSA-N 460.593 5.231 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N(C)C)cc1 223904807 LCONMLJHPZLDMB-CLJLJLNGSA-N 453.615 5.424 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 224146721 GCJDEZIDJXGYKO-NDEPHWFRSA-N 456.630 5.321 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc3c(c2)oc2ccccc23)c(Br)c1 224252244 YHYXOUXHPOAZFX-UHFFFAOYSA-N 452.348 6.664 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224378502 BLEKAGPCJPLIEE-HHHXNRCGSA-N 491.075 6.054 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224410915 GXHDRTLTBAUPEJ-HHHXNRCGSA-N 474.620 5.622 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n(-c2ccccc2)c1C 224416885 ASFXDHBUTJIJIZ-CLJLJLNGSA-N 456.590 6.114 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224447847 OLXBGCCGDKDCJP-DNQXCXABSA-N 473.529 5.664 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 224474211 FPRSGMPXECJBPF-HXUWFJFHSA-N 471.425 5.309 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 224582845 APXBVQLQUSNNET-QHCPKHFHSA-N 459.030 5.224 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(CSc3ccc(Cl)cc3)c2)cc1 224676493 XTTHVBKDKHAASR-UHFFFAOYSA-N 469.990 6.460 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 224776972 XLIRRNNFSNTKLF-HSZRJFAPSA-N 495.516 6.364 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 224814543 YPLZAKRXONHQLK-GOSISDBHSA-N 461.433 5.792 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccccc1-c1ccccc1 224902891 QUXKBFBGGFIPQX-UHFFFAOYSA-N 498.604 6.438 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 224929675 ZHDMTNMYVSUNDF-KRWDZBQOSA-N 485.477 5.906 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 224956689 MLRWNTKWLFZEEW-RUZDIDTESA-N 466.984 5.186 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 225126928 KLHFCBFHEQLZQI-VWLOTQADSA-N 470.654 5.624 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225279311 MQYNOCQPHZLMPV-NRFANRHFSA-N 485.452 5.699 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 225557980 GZJIEJKPUUMRNF-XXBNENTESA-N 461.071 5.604 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 225748463 QXENXDYRQYDFFX-QVKFZJNVSA-N 469.840 5.911 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)c1 225815683 CIHKNOZSXYMIHQ-UHFFFAOYSA-N 478.658 5.248 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)c(C)c1 225937392 WICASUVMNOZXGO-UHFFFAOYSA-N 455.985 6.825 0 40 JKAB C[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)n2)C1 225991685 HBXFMGHMPPWZOM-QGZVFWFLSA-N 476.065 5.694 0 40 JKAB CC(C)(C)[C@@H]1CC[C@@H]2OCCOCCO[C@@H]3C[C@H](C(C)(C)C)CC[C@H]3OCCOCCO[C@H]2C1 250708603 QQCYFUYEXBIXFJ-VMKZMFFZSA-N 484.718 5.266 0 40 JKAB CC(C)(NC(=O)CCc1ccccc1)C(=O)N1[C@H]2CC[C@H]1CC(Cc1cncc3ccccc13)C2 257213138 CGHWCPYSMMNMJM-UIOOFZCWSA-N 469.629 5.075 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)cc1 257252590 JVHQGSXHOVJSRG-MHZLTWQESA-N 469.025 5.352 0 40 JKAB CCn1cc(CCc2nc(NCCOc3ccc(C(C)C)cc3)ncc2C(=O)O)c2ccccc21 257276330 NTGIMSUMWFSLRL-UHFFFAOYSA-N 472.589 5.549 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(C)cc(Br)cc3C)C2)c(C)c1 260707730 BGPIDEUYEVGMBN-IBGZPJMESA-N 493.467 5.031 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccccc1OC 408558015 RKZCKGBMRPLUDC-UHFFFAOYSA-N 498.579 6.516 0 40 JKAB CCc1s/c(=N\C(=O)c2ccc(C(C)(C)C)cc2)n(CC)c1-c1ccc(Cl)c(Cl)c1 408562173 NTQJRGXXYNXIDS-VYIQYICTSA-N 461.458 7.144 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(Cl)cc1C(F)(F)F 408598292 YUGXVIGPJHSERR-UHFFFAOYSA-N 488.959 5.541 0 40 JKAB Cc1ccc(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccccc2)cc1C 408613928 YXGNOHNYNFBAQB-UHFFFAOYSA-N 484.621 5.405 0 40 JKAB CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 408617296 CLIRSGBQSHLODH-UHFFFAOYSA-N 491.491 5.025 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccccc3C)S(=O)(=O)c3ccccc3)ccc21 408620587 PNSTVIAQWQZYKJ-UHFFFAOYSA-N 497.620 5.957 0 40 JKAB C[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)C(=O)c1ccccc1 408637380 JOCYGHLQXQJCEY-OFNKIYASSA-N 479.532 5.800 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)O[C@H](C)C(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1 408655888 SARAXERAIKLXMD-UYAOXDASSA-N 477.944 5.608 0 40 JKAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1C 408658449 VAQIOPSYRQVUCW-NFHUAXAMSA-N 499.394 5.048 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(C)C)cc1 408678279 DYKDMAXHJGURNY-UHFFFAOYSA-N 454.617 5.857 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408689563 YQCATLVSHPTLHR-KMFMINBZSA-N 479.791 5.625 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2cccc(Cl)c2)c(C)c1 408696785 BUGPPNRXKQOOIO-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(-c3ccccc3C)n2)cc1C 408724131 FZGQIQRDUYSIGL-UHFFFAOYSA-N 457.577 7.384 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc(Br)cc2)C1=O 408817256 VLSUNENPMPKOPF-SXGWCWSVSA-N 483.181 5.457 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc2)c(C)c1 408925462 TYINUDFKNJGWOL-UHFFFAOYSA-N 475.035 5.630 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3C)cc2)cc1C 408927683 ZLDMWYAWGUQDDV-UHFFFAOYSA-N 454.617 5.285 0 40 JKAB O=C(Oc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccc(N2C(=O)C=CC2=O)cc1 408976127 PKGREOXTFFVFBF-UHFFFAOYSA-N 497.510 5.612 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccc(Cl)cc2C)cc1 409027839 TWIDAECZDFBNOC-UHFFFAOYSA-N 464.921 5.069 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409174660 WSHCODXDBAYEQL-UHFFFAOYSA-N 452.624 5.656 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O 409199297 BIIMIGYCYTWXAK-GZTJUZNOSA-N 453.438 5.345 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409209506 FZEJRUQCVYYQHE-NNLQFVHNSA-N 452.359 6.420 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C1=O 409247144 CBMDBRTXGJCQJF-FYJGNVAPSA-N 450.922 5.384 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2C)cc1 409261237 BEVYKBLJMGAFBA-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 409264038 KGGAZCZEINEWAD-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(Br)c(C)c2C)n1C 409362039 SBQVOPOLZDKFSP-UHFFFAOYSA-N 489.439 5.121 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 409379793 ZWJZCJWEVLAMRH-UHFFFAOYSA-N 486.543 6.646 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cc(C)cc1C)c1cc(C)cc(C)c1 409388417 GKYKAAZGOZSIPH-UHFFFAOYSA-N 480.630 5.380 0 40 JKAB Cc1cc(OCC2(O)CCN(Cc3ccc(OCC4(O)CCCCC4)cc3)CC2)cc(C)c1Cl 585272232 JPADTJOHWSJKIZ-UHFFFAOYSA-N 488.068 5.437 0 40 JKAB c1ccc(CCCN2CCOCCOc3ccc(-c4cncnc4)cc3Cc3cccc(c3)C2)cc1 643556713 PDPDVPYXLXCKPE-UHFFFAOYSA-N 479.624 5.578 0 40 JKAB Cc1cccc(-n2cccc2CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)n1 643562481 MCYAVAIAYIXXDZ-UHFFFAOYSA-N 486.660 5.027 0 40 JKAB COc1ccc(C(C)C)cc1CN1CCOCCOc2ccc(F)cc2Cc2cccc(c2)C1 643563303 NJVVUEVCJXLNFG-UHFFFAOYSA-N 463.593 5.960 0 40 JKAB CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@]34C[C@@H]5[C@]6(C)CCCC(C)(C)[C@@H]6CC[C@@]5(C)N(c5ccccc53)[C@H]4N2C1=O 1772591347 ABIOOQOEQUFJTE-PUTGPGQZSA-N 489.704 5.231 0 40 JKAB COC(=O)CC[C@@]1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(C(=O)CC4CCCCC4)C[C@H]3C[C@H]21 2037916279 HARCKNNWQSVVSK-WKQYCEEDSA-N 469.622 5.056 0 40 JKAB O=C(COc1ccccc1)N1CCCCCCCNCc2cc(NCCc3ccc(F)cc3)ccc21 2037931524 BAMOTSJUJBLNEK-UHFFFAOYSA-N 489.635 5.946 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)cc1 779194 FTBDZTYCBPHCCM-UHFFFAOYSA-N 479.005 5.641 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccc(F)cc3)C3CCCCC3)cc2c1 879364 QTHXEACVIIAKJG-UHFFFAOYSA-N 453.583 5.598 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=S)Nc2ccc(C)cc2)cc1 884053 YIDLVVJQNWSWQY-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(F)cc23)cc1C 922153 VZRNWKNURFVTTF-UHFFFAOYSA-N 474.561 5.824 0 40 JKAB O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)N1C[C@@H]1COc2ccccc2O1 954006 QOQBVIULKLYVTB-IQGLISFBSA-N 475.595 5.015 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)Cc3cccc4ccccc34)c2)cc1 1006518 MGUYUJQJMCRDQQ-UHFFFAOYSA-N 458.945 6.325 0 40 JKAB O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1c1ccc(Oc2ccccc2)cc1 1022479 ADOFWMZDUNTBCW-UHFFFAOYSA-N 450.494 5.269 0 40 JKAB COc1ccc2nc(Cl)c(CN(Cc3ccc(OC)c(OC)c3)C(=O)c3ccc(C)cc3)cc2c1 1339443 JLBFPQCSBPITKV-UHFFFAOYSA-N 490.987 6.065 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 1352905 NZIGXTNBJMUVIW-UHFFFAOYSA-N 475.932 5.453 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375178 OIOWFSFCNHEHRS-MHZLTWQESA-N 496.615 5.121 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 1426011 KCGSJYWHUZKLLO-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(Nc4ccc(OC)c(OC)c4)ncnc32)cc1 1447642 MBZPGSIELNAVEB-UHFFFAOYSA-N 452.514 5.857 0 40 JKAB CC(C)[C@H]1Cc2c(sc3nc(SCCc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 1819562 HOBPRGXBCLWGBZ-OAQYLSRUSA-N 462.640 5.879 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cc(-c3nc4cc([C@@H](C)CC)ccc4o3)ccc2Cl)cc1 1839395 MHWALSKNBUNMBD-SFHVURJKSA-N 477.004 8.093 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1ccc(C(C)C)c(C)c1 1916463 UETIINWEPJGCRD-UHFFFAOYSA-N 467.587 6.050 0 40 JKAB Cc1cc2oc(=O)c(Cc3ccccc3)c(C)c2c2occ(-c3ccc(-c4ccccc4)cc3)c12 2096187 NAWUYCZIOISGHX-UHFFFAOYSA-N 456.541 8.081 0 40 JKAB biogenic O=c1c2c3c(sc2n2c(SCCc4ccccc4)nnc2n1-c1ccccc1)CCCC3 2213712 KMVDLNVTVGJEDR-UHFFFAOYSA-N 458.612 5.309 0 40 JKAB CCn1c(SCC(=O)NCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2246964 WSWGBTNRDYQXJF-UHFFFAOYSA-N 473.642 5.097 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccc(F)cc1 2247887 YNIATFNKXZHLPP-GOTSBHOMSA-N 494.954 6.492 0 40 JKAB COc1ccc(/C=C/C(=O)N2c3ccc(C)cc3[C@@](C)(c3ccccc3)CC2(C)C)cc1OC 2269990 UHVUVEIAZRXNAP-QZOFMVIASA-N 455.598 6.547 0 40 JKAB CCCCn1c(NC(=O)c2ccco2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 2277559 HLILTJGQRZJEPA-UHFFFAOYSA-N 488.569 5.371 0 40 JKAB CCCCc1ccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1 2284897 MKQOTQAKRORDQM-UHFFFAOYSA-N 457.375 6.741 0 40 JKAB Fc1ccc(CSc2nnc3c4c5c(sc4nc(SCc4ccccc4)n23)CCC5)cc1 2337368 FNQGDSJYEIIGEV-UHFFFAOYSA-N 478.643 6.551 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3ccco3)n2Cc2ccccc2)nc2sc3c(c12)CCCC3 2616898 XXSKQXXZNBZSFE-UHFFFAOYSA-N 475.599 5.056 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nc4ccccc4c(=O)n3CC(C)C)ccc21 2635444 YYNNMROHTPCWKR-UHFFFAOYSA-N 484.625 5.911 0 40 JKAB O=C(NC1CCCC1)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl 2646445 XAZQAJWMTSLMQB-UHFFFAOYSA-N 481.323 5.485 0 40 JKAB CCOc1ccc2ncc(C(=O)c3ccc(C)cc3)c(S(=O)(=O)c3ccc(C)c(C)c3)c2c1 2713727 YSSPWOQEZLGDGJ-UHFFFAOYSA-N 459.567 5.623 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3c(oc4ccccc43)c2=O)cc1 2715943 KFRAGUQBSFGKDI-UHFFFAOYSA-N 459.502 5.310 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2OC)cc1 2717596 SNAGUJCLGLROLZ-XMMPIXPASA-N 492.641 5.650 0 40 JKAB CCn1ncc(NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C(=O)N1CCCCC1 2731035 ZYQBIWATHFVMCK-UHFFFAOYSA-N 483.616 5.401 0 40 JKAB CCCCc1ccc(N[C@H](CC(=O)c2ccc(OC)cc2)c2ccc(Br)cc2)cc1 3187044 QWZFVQQWZZPKGK-RUZDIDTESA-N 466.419 7.227 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 3244162 UDLXQRMWSUACST-AREMUKBSSA-N 491.012 5.556 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)N1CCCc2ccccc21 3259626 LFCJJMDRHMZXMV-UHFFFAOYSA-N 495.526 5.476 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Nc1ccc(OC(F)F)cc1)c1ccccc1 3290555 HRKKHKDYXYMSSO-LJQANCHMSA-N 470.825 6.752 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)c3ccc(-c4ccccc4)cc3)nc3ccccc3c2=O)cc1 3295353 HKXCMWVQGALCPJ-UHFFFAOYSA-N 476.601 6.395 0 40 JKAB CCCCN(C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccccc1 3338528 NARFDOFMDHTJCP-UHFFFAOYSA-N 459.999 5.268 0 40 JKAB Cc1ccc(SCC(=O)Nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)cc1 3534354 WUBQZCXKCLTFGC-UHFFFAOYSA-N 452.535 5.680 0 40 JKAB CCOC(=O)C[C@@H](NC(=O)CCc1cn(Cc2ccccc2)c2ccccc12)c1ccccc1Cl 3627339 WFPBREHCBLQOGG-AREMUKBSSA-N 489.015 6.086 0 40 JKAB CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Br)cc2)s1 3643775 OCEWKKPZEGMYGF-QGZVFWFLSA-N 482.359 5.280 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656014 VQXJOARGCPRNGQ-AREMUKBSSA-N 483.520 5.446 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 3964580 BTXWOKJOAGWCSN-JBYJGCOVSA-N 470.738 7.322 0 40 JKAB biogenic,in-vitro CCOc1ccc2[nH]c(=O)c(CN(C3CCCCC3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2c1 6196573 RXOAQFCVJDWVIR-UHFFFAOYSA-N 482.646 5.376 0 40 JKAB Nc1c(C(=O)Nc2cccc(Cl)c2Cl)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 6474386 YBMLTLWTSWTOIG-UHFFFAOYSA-N 490.415 7.772 0 40 JKAB CCn1c(CNc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1 6878424 ICXWOUWNIMPWHX-UHFFFAOYSA-N 470.813 5.601 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)c1 8383340 RBGSEQTVCUGZGY-YHZCLNAOSA-N 470.956 5.522 0 40 JKAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 8430042 SDCXOABJOACFRV-NDEPHWFRSA-N 487.625 5.099 0 40 JKAB O=C(COc1ccc([C@H]2CC(c3ccccc3)=Nc3ccccc3S2)cc1)Nc1ccccc1 8431446 JXVNBGSVEALHGQ-MUUNZHRXSA-N 464.590 7.062 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O 8449009 XJLCXBJPJKIGQO-IVZHQMGZSA-N 474.384 6.412 0 40 JKAB biogenic C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 8645590 AZWQPXPGHOSLCP-MUUNZHRXSA-N 465.509 5.038 0 40 JKAB O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)c1cccc(F)c1 8673743 AWBMAAROKNGKGQ-UHFFFAOYSA-N 463.559 5.369 0 40 JKAB aggregator CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nnc(-c3ccc(Cl)cc3)o2)cs1 8824708 KSBRAHLHJQJOTJ-UHFFFAOYSA-N 471.007 6.440 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nc2c1 8832817 XXGJQMRTTXQOOP-VGOFMYFVSA-N 490.028 6.476 0 40 JKAB Fc1ccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1Cl 8871026 ZWDMVYLINQSFOI-UHFFFAOYSA-N 453.702 6.191 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3cc(C)ccc3C)CC2=O)cc1 8871423 TYHJNIWWRUJLQG-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)Nc3c(C)cc(C)cc3C)nn2)s1 8875853 BVCSBCFHBMCIAE-UHFFFAOYSA-N 490.654 6.240 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1cccc2ccccc12 8894586 WGNNVKFHYDMXIU-UHFFFAOYSA-N 479.609 6.132 0 40 JKAB COc1ccc(CCN2C(=O)N(c3ccccc3)[C@@H](N(O)C(=O)Nc3ccccc3)C2(C)C)cc1 8926038 SVLBRKFNFYBTET-DEOSSOPVSA-N 474.561 5.208 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H](CCC)NC(=O)OCc3ccccc3)ccc12 9034149 HDHNIINBTZGWDK-QFIPXVFZSA-N 451.519 5.136 0 40 JKAB biogenic O=C(Nc1ccccc1Cl)c1cn(Cc2cccc(F)c2)nc1OCc1cccc(F)c1 9101766 HYZGWLASZRTJKN-UHFFFAOYSA-N 453.876 5.694 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2Cl)c(F)c1F 9142441 QCDKQEPQDGERHK-UHFFFAOYSA-N 461.651 5.339 0 40 JKAB COc1ccccc1CNC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3cc2oc1=O 9199258 HEAGLBJUFIEZMT-UHFFFAOYSA-N 487.939 6.036 0 40 JKAB COc1cccc(NCc2nnc(SCc3nc(-c4ccccc4C)no3)n2C2CCCCC2)c1 9209244 KADYHGTVTWSNQZ-UHFFFAOYSA-N 490.633 6.055 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5cccc(C)c5)nc4c32)cc1OC 9288894 OTCWMRKLTMOKBF-HSZRJFAPSA-N 466.497 5.108 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 9309019 YFGZTYQMZCMZLM-UHFFFAOYSA-N 470.642 6.579 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2-c2ccc(C)cc2)cc1 9309025 UHEOKZZVKUOMII-UHFFFAOYSA-N 456.615 6.405 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@H]3c2ccccc2)cc1OC 9345754 SJYDGDNRKYZGGX-DQEYMECFSA-N 472.932 5.161 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3cccs3)s/c(=N/c3ccccc3)n2Cc2ccccc2)cc1 9359510 UEHMJFADQGRNRX-ZQHSETAFSA-N 481.646 7.120 0 40 JKAB COc1cc(C(=O)Nc2nnc(SCc3ccc(C(F)(F)F)cc3)s2)cc(OC)c1OC 9366693 ANDJKKSYHOSPJL-UHFFFAOYSA-N 485.509 5.127 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 9432260 CGJWOXJESDGLEI-JWQCQUIFSA-N 482.609 5.481 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3cccc4ccccc34)c(=O)c3ccccc3n2C)cc1OC 9453352 MCPRBBPPUAEOTR-UHFFFAOYSA-N 464.521 5.628 0 40 JKAB Nc1c(C(=O)c2ccc(Br)cc2)sc2nc3c(c(-c4ccco4)c12)CCCC3 9477663 QCSTUEALPXSFFK-UHFFFAOYSA-N 453.361 6.011 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@@H]3c2ccc(OC)cc2)cc1 9500469 SQXBEUKMZYDILN-IZZNHLLZSA-N 498.608 5.886 0 40 JKAB Cc1cccc(COc2ccc(-c3cc(C(F)(F)F)c4c(C)nn(-c5ccccc5)c4n3)cc2)c1 9594884 IEYWBABSRHLDRL-UHFFFAOYSA-N 473.498 7.302 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)o1 9645309 HTHGRVLPIOJYAU-NWDGAFQWSA-N 452.363 5.410 0 40 JKAB COc1ccc(OCc2nnc(S[C@@H](C)C(=O)N(C)c3ccccc3)n2-c2ccccc2F)cc1 9670501 WQXZCZIYGSIQQP-SFHVURJKSA-N 492.576 5.138 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(OC)cc2)cc1 9679384 RTCPRYNBARIJJY-MHZLTWQESA-N 497.551 5.411 0 40 JKAB COc1ccc(OCC(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)cc1 9730613 GAHYPGJMLQMCAW-UHFFFAOYSA-N 450.922 6.298 0 40 JKAB COc1ccc(S(=O)(=O)c2c(Nc3ccc(C)c(C)c3)sc(C(=O)c3ccccc3)c2N)cc1 9824605 QSTPIKZAEBAYAC-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB COc1ccc(CCC2CCN([C@H]3CC(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)CC2)cc1 9933903 IRDYHFBHSJZVGC-QFIPXVFZSA-N 494.941 5.344 0 40 JKAB Cc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c1C2 9955195 NCEWZQJFWGQKJZ-UHFFFAOYSA-N 497.576 5.651 0 40 JKAB COc1ccc(CSc2nnc(S[C@@H](C(=O)NC3CC3)c3ccc(F)cc3)s2)cc1 10189421 UCLMSFPUBGGAMP-GOSISDBHSA-N 461.609 5.090 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)cc1 12274485 ZHCKIJRLDRBSSC-UHFFFAOYSA-N 486.919 5.248 0 40 JKAB CCOC(=O)c1c(NC(=O)CNNc2cc(C(F)(F)F)ccc2Cl)sc(CC)c1C 12565258 QAKRNKKAFVPEJI-UHFFFAOYSA-N 463.909 5.023 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)c1cc(Br)c(Br)s1 12899511 LVJVALWFPDPLGR-UHFFFAOYSA-N 469.651 5.590 0 40 JKAB CCCNC(=O)CN(C)Cn1nc(-c2ccc(C(C)(C)C)cc2)n(C2CCCCC2)c1=S 13097954 ZVEHCQRFNLSQAN-UHFFFAOYSA-N 457.688 5.299 0 40 JKAB CCc1sc2nc(SCC(=O)N3CCC[C@@H](C)C3)n(Cc3ccc(C)cc3)c(=O)c2c1C 13138206 JBFGLZBQVOIKCF-QGZVFWFLSA-N 469.676 5.036 0 40 JKAB O=C1C[C@H](c2ccc(Br)cc2)N[C@H](c2ccc(Br)cc2)[C@H]1c1ccccc1 13152596 GWXVHIWWZSJFAP-AKIFATBCSA-N 485.219 6.340 0 40 JKAB aggregator Cc1ccc(OCC(=O)Nc2ccc(-c3csc(NC(=O)COc4ccc(C)cc4)n3)cc2)cc1 13304808 QNMLBSQYLSPKCE-UHFFFAOYSA-N 487.581 5.462 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13499316 JYQDFUYXAIJDMD-SANMLTNESA-N 470.621 5.157 0 40 JKAB COCc1nn2c3c(cnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@@H](c1cccc(Cl)c1)C3 13638466 AJIBQMLGSBKLAQ-KRWDZBQOSA-N 477.948 5.126 0 40 JKAB COc1cc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2ccc(C)cc2C)cc(OC)c1OC 13687879 CYHHFRBYKWYFBD-UHFFFAOYSA-N 486.568 5.326 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712331 YAMTWUJUJUGJGF-QHCPKHFHSA-N 472.994 5.102 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)N1c2ccccc2Sc2ccccc21 13717167 NJKIRCCAFMQQJM-UHFFFAOYSA-N 461.439 7.239 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)[C@]2(CCC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1 13799627 IPUIWBQALMPUNX-GDLZYMKVSA-N 498.652 6.598 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccccc1OCc1ccc(Cl)cc1 13928607 KAEAVGZTNMKLMD-MOSHPQCFSA-N 468.734 6.026 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 14272089 DAXUCUHHJOLNJF-UHFFFAOYSA-N 472.342 6.813 0 40 JKAB COc1cc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)ccc1NC(=O)c1ccccc1Cl 14278815 KCAXAWNLNNUTAG-UHFFFAOYSA-N 482.817 5.418 0 40 JKAB Cc1cc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)ccc1Br 14399434 OJXBRMJSODLVFD-UHFFFAOYSA-N 494.238 5.249 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)C(Cl)(Cl)Cl)c1 14405056 XASCBLLUHROASV-UHFFFAOYSA-N 451.741 5.050 0 40 JKAB Cc1ccc(Nc2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)s2)cc1C 15911008 QMSIDKZECWRANS-NSHDSACASA-N 469.661 5.614 0 40 JKAB CC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1 15911163 MGQHZNOJOMKWEW-UHFFFAOYSA-N 488.613 5.983 0 40 JKAB COc1cc(CNCCc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16195644 HHIICLACNMITRR-UHFFFAOYSA-N 450.793 6.567 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)sc2c1 16321439 PBRIROFBHMLJOF-UHFFFAOYSA-N 456.321 5.530 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Oc1ccccc1 16479602 SVBZZNDNDVXYDX-UHFFFAOYSA-N 472.566 5.309 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2ccc(C)cc2)cc1 16788846 XAHXSNLFOBOBFY-UHFFFAOYSA-N 472.614 5.907 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cs1 17898950 QYYVHNDHCCVGAB-UHFFFAOYSA-N 494.013 5.171 0 40 JKAB COc1ccc(-c2noc(CCCC(=O)Nc3nc(-c4ccc(Cl)cc4)c(C)s3)n2)cc1 19816431 WHQPCFTYUPSCMH-UHFFFAOYSA-N 468.966 5.792 0 40 JKAB Cc1cccc(C)c1-n1nnnc1[C@@H](NCCc1c(C)[nH]c2ccccc12)c1ccc(Cl)cc1 19848417 DFPRBEOPTKOUQH-VWLOTQADSA-N 471.008 5.644 0 40 JKAB in-vitro CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CN3C(=O)c4cccc5cccc3c45)c2)cc1 20037624 ARWSCIGHUDXEPP-UHFFFAOYSA-N 477.564 5.989 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl 20040263 RDWUXUWKJSIVTR-UHFFFAOYSA-N 487.021 5.211 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(CN4CCOCC4)c3)c2)cc1 20108900 BLIWCNWWURMABN-UHFFFAOYSA-N 471.601 5.321 0 40 JKAB CCOc1ccc(-c2nc(-c3ccccc3)c(SCC(=O)NCc3ccco3)[nH]2)cc1OC 20182334 GKZPFVJKHFCUJN-UHFFFAOYSA-N 463.559 5.153 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 20244259 SNINVMDWVRJHDG-XMMPIXPASA-N 471.409 6.062 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](CC)Oc3cccc(C)c3C)cc2)cc1 20329955 OZNQBLRGEJTAHO-XMMPIXPASA-N 482.602 5.299 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C)cc3Cl)c3nc(C)ccc3c2=O)cc1 20579707 NYNVEJQOTFJSKY-UHFFFAOYSA-N 473.960 5.099 0 40 JKAB Cc1nn(-c2ncccn2)c2c1[C@H](c1ccccc1OCc1ccccc1Cl)SCC(O)=N2 20717231 VDHAQCPJVAUBDW-QFIPXVFZSA-N 477.977 5.627 0 40 JKAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)ccc21 20767202 XBDSFGVEFNJDHN-UHFFFAOYSA-N 495.815 6.041 0 40 JKAB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 21123898 IEZOSBKIZRURMM-UHFFFAOYSA-N 456.314 5.672 0 40 JKAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1-c1ccccc1 21835478 XQHIVCIJIVHPEE-UHFFFAOYSA-N 483.490 5.166 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 22090405 FYRNFUMTDNMBDJ-FQEVSTJZSA-N 484.625 5.023 0 40 JKAB C=Cc1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)c(C)c2-c2ccc(OC)c(OC)c2)cc1 22706734 XWLPJLCQRFWDFQ-UHFFFAOYSA-N 470.569 6.251 0 40 JKAB Cc1cccc(-c2nn(-c3nc(-c4cccs4)cc(C(F)(F)F)n3)c(-c3cccc(C)c3)c2C)c1 22748667 BBDRKWSDVWXFNN-UHFFFAOYSA-N 490.554 7.669 0 40 JKAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CCCc3cccs3)cc2Cl)c1 22974789 DILSSJGVVDHNSW-UHFFFAOYSA-N 477.007 5.019 0 40 JKAB O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 23873214 YRPIBCDWUBNNJI-IBGZPJMESA-N 495.929 5.105 0 40 JKAB O=C(N[C@H](Nc1ccc(SC(F)F)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 27016281 QDHKSKHNGXBLNJ-AWEZNQCLSA-N 460.160 6.193 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3o2)cc1Br 32116340 PBERYQSFHBHLGA-UHFFFAOYSA-N 483.318 5.535 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccc2c(c1)OCO2 32127372 CJCWLOYWANCVBY-UHFFFAOYSA-N 496.342 5.113 0 40 JKAB Fc1ccc(-c2noc(CSc3ccc(-c4ccccc4F)nn3)n2)cc1Br 32951324 LFHRONSUUWMOSR-UHFFFAOYSA-N 461.291 5.527 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(Cl)cc4)sc3c2)cc1 33000689 VZZTUUGWPKYPSH-UHFFFAOYSA-N 498.029 6.006 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccc(-c2ccc(Cl)cc2)o1 33629528 UUWTUVKYYYIHMD-UHFFFAOYSA-N 477.303 6.306 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 33730619 WCLSOQIMGKVLRQ-UHFFFAOYSA-N 475.460 7.069 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(F)cc3)cc2Br)cc1C 33744049 VHAJZTGDBLIOOD-UHFFFAOYSA-N 457.343 5.835 0 40 JKAB CCC(C)(C)[C@H]1C/C(=C/c2ccccc2Br)c2nc3ccccc3c(C(=O)O)c2C1 34721233 CGGOICWGPIKSBN-FDWYHIAWSA-N 464.403 7.235 0 40 JKAB O=C(c1cccc(Br)c1)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 38204895 WQJJXJVLMANAEC-NSBIUJCASA-N 451.320 6.072 0 40 JKAB COc1cc(C(=O)Oc2ccccc2[N+](=O)[O-])cc2c1OC(c1ccccc1)(c1ccccc1)O2 38337313 LQCYEIVZWVZLSP-UHFFFAOYSA-N 469.449 5.495 0 40 JKAB Cc1ccn2c(=O)cc(COc3ccccc3NC(=O)Nc3cc(Cl)ccc3Cl)nc2c1 41077190 IDVPINSHIYOQKX-UHFFFAOYSA-N 469.328 5.533 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3cc(C)on3)n2-c2cccc(Cl)c2)cc1 44087274 CUDJCFZNHAOLJZ-UHFFFAOYSA-N 454.939 5.229 0 40 JKAB COC(=O)COc1cc(-c2ccc(Cl)cc2)nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc12 44167098 JDOXGILURCWFSV-UHFFFAOYSA-N 490.899 5.088 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 44840646 BKJDCWKOXDOKAQ-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1cccs1)Nc1cccc(C(F)(F)F)c1 46022239 OLLZCWZBNGWAAI-UHFFFAOYSA-N 451.539 6.000 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccccc2-c2ccc(Cn3cccn3)cc2)cc1)c1ccco1 65492531 NHYUKBQOEWGEFS-UHFFFAOYSA-N 462.509 5.696 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)ccc1C 67216951 UOFVDICFHZWIEB-UHFFFAOYSA-N 465.600 5.194 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3ccsc3c2=O)c1 67216964 GZNCAFBKUVECEC-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccccc4C(F)(F)F)nccn3n2)cc1 67290295 AGECRAHORPUVBQ-UHFFFAOYSA-N 472.492 5.545 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(N(CC(C)C)C(=O)OC(C)(C)C)nc2)cc1 72214567 ALSUYNFQOMPDCT-JOCHJYFZSA-N 473.639 5.313 0 40 JKAB CC(C)(C)OC(=O)N(c1ccccc1)c1ccc([C@@H]2CCCCN2C(=O)OCc2ccccc2)cn1 72215832 DJCXNGLAEJZMSZ-VWLOTQADSA-N 487.600 7.019 0 40 JKAB O=C(N[C@H]1CCCc2c1[nH]c1c(Cl)cccc21)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 96231646 MBGSQWVERQJTLQ-IBGZPJMESA-N 492.428 5.212 0 40 JKAB Cc1ccc(CNC(=O)c2cc3ccc(-c4ccc(C(F)(F)F)cc4)cn3c2-c2cocn2)o1 96267035 CGODPZVOESIUJL-UHFFFAOYSA-N 465.431 6.112 0 40 JKAB Brc1cccc(C2=C[C@H](c3cccc(Br)c3)n3c(nc4ccccc43)N2)c1 101100309 AGKODUPNGSQDIU-OAQYLSRUSA-N 481.191 6.617 0 40 JKAB COc1ccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 106979446 UVRJRVDACQQOAF-UHFFFAOYSA-N 477.196 6.411 0 40 JKAB O=[N+]1c2ccccc2N(O)[C@H](CSc2nc3ccccc3[nH]2)[C@H]1CSc1nc2ccccc2[nH]1 140787708 RLKVZDXJNCDWMU-FGZHOGPDSA-N 489.606 5.381 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 222788828 HHKIOCRNUDCBNO-NRFANRHFSA-N 465.421 5.321 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC(C)(C)C 222904340 UMKDMXXKSMFOBW-INIZCTEOSA-N 451.394 5.013 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 223023862 QWEJNHIAFSDMEX-CYBMUJFWSA-N 473.803 5.660 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 223189953 YPLMJLLYXJWJTL-WOJBJXKFSA-N 487.482 5.837 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1C 223318881 OBWFHEGWALPXJN-SANMLTNESA-N 495.088 5.658 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 223364753 TWSLGQOLEYAMQW-SFHVURJKSA-N 465.421 5.323 0 40 JKAB COc1cc(C)c([C@H](C)NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1C(C)C 223384405 FZHSXIMPLWZHMD-KRWDZBQOSA-N 478.680 5.483 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 223461418 QJMCNPPAAOJCFW-IRPSRAIASA-N 486.656 5.709 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 223531792 BWWNZNLSTIDIQM-NRFANRHFSA-N 499.479 6.088 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1c(Cl)cccc1Cl 223673974 OJQMRWACDCJGRJ-OAQYLSRUSA-N 465.421 5.267 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2)o1 223783568 MZUWDDJMNRVOFO-LOSJGSFVSA-N 485.565 5.314 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 223795077 HRICNOAHNFPGMK-NRFANRHFSA-N 451.394 5.096 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 223855058 KBUYCHWZPVQBPM-OAQYLSRUSA-N 451.394 5.096 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc(C)c1Cl 223855804 CTLJRVVVOLYRLP-GOSISDBHSA-N 477.432 5.465 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223977788 UUHYCUPZWAPCTH-VWLOTQADSA-N 468.638 5.095 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223978217 CXTYWPOYXVYBIX-KRWDZBQOSA-N 479.473 5.870 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(Cc2ccncc2)cc1 224079410 NLLUFEBEKLFBFC-UHFFFAOYSA-N 457.555 5.034 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)cc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224256326 FIUCYRPDQWFFLQ-MHZLTWQESA-N 486.656 5.545 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 224318386 FGMDDXHJYLHRGD-NDEPHWFRSA-N 498.598 5.524 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 224367145 LTYNWEUQRYOOGR-MHZLTWQESA-N 492.660 5.534 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 224413000 CMUWHAJDGIPTRM-DHIUTWEWSA-N 484.383 6.965 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COc1ccc(C)cc1 224472422 BVWSESZYJFQKPM-UHFFFAOYSA-N 487.983 7.671 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1COc1ccc(C(C)(C)C)cc1 224522374 UMWFUGSKYDVYLR-UHFFFAOYSA-N 471.519 7.233 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccc(C)c(C)c1 224624705 YGBBLDMSOABBTK-UHFFFAOYSA-N 462.565 5.383 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)/C(=C/c1cccs1)NC(=O)c1ccccc1 224655089 QEMWQVPKRQMCOP-STZFKDTASA-N 491.465 5.875 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 224655191 MUDCTDYQHJLARP-UHFFFAOYSA-N 494.657 5.031 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 224791300 OFIPENIETANPMT-SFHVURJKSA-N 493.500 6.342 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224818675 DUWQQMRNBFUCIY-AREMUKBSSA-N 479.020 5.192 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1F 224877053 YEPNFMQNXPOASS-PKTZIBPZSA-N 464.953 5.548 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)ccc1F 224891269 FUQYDHMHAFRUAO-FTJBHMTQSA-N 471.605 5.568 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NCC(C)C)cc1OCC 224904217 GYDUNPIDDKPNKV-RUZDIDTESA-N 498.664 5.005 0 40 JKAB COc1cccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224932480 URFAFXNOEIGDOL-IBGZPJMESA-N 489.081 5.448 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224964026 MBDGGENYCBFAGH-NDEPHWFRSA-N 472.604 5.376 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225037318 YABWAPXHOCALHO-INIZCTEOSA-N 483.461 5.179 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 225058997 BBHVGMXUKOBHCU-VWLOTQADSA-N 485.068 5.900 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)cc1C 225165080 XBRPRSLTYZYHKF-VSGBNLITSA-N 495.652 6.015 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225291587 KLUYCBNTYSOCIS-LJAQVGFWSA-N 484.640 5.463 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 225300822 NSJHECHRHZDVGC-QZTJIDSGSA-N 465.421 5.484 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 225302728 PHNWLJURKWZEEG-VWLOTQADSA-N 468.663 5.434 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 225305496 PZWYAWRIWLBVOM-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 225310585 CYYYFBQPWZUJPT-AEFFLSMTSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 225313718 MUBWGGOOICOSPI-CVEARBPZSA-N 453.435 5.418 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225479989 FIGNYEGYGZPOIG-DEOSSOPVSA-N 475.460 6.182 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225553050 IDOXFESEQRWXTF-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc(C)c1Cl 225626281 PPIBEHTZEYRASI-INIZCTEOSA-N 485.839 5.584 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 225748517 GZNWNVIEJRKKMQ-QFIPXVFZSA-N 464.631 5.247 0 40 JKAB CC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c2ccccc12 225780572 FOEKNICDTXTGBT-QGZVFWFLSA-N 472.412 7.011 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 225844105 FYSKFDUYNATDGN-OAQYLSRUSA-N 464.631 5.323 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1 226095343 RQDWINAAYXBZBL-UHFFFAOYSA-N 474.401 5.224 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccc(C)cc3)c3ccc(C)cc3)[C@H]2C1=O 227546921 XGYHYFPQIQUWNR-VHRRBUMHSA-N 496.006 6.389 0 40 JKAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccc(Cl)cc2)C1)N1CCCCC1 257202646 AMSRYRFBYPKNEY-SANMLTNESA-N 472.988 5.183 0 40 JKAB COc1cccc(C(=O)O)c1OCC(=O)N(Cc1cccc(Cl)c1)[C@H](C)c1ccccc1 257215153 COXRBTFBVVKQIZ-QGZVFWFLSA-N 453.922 5.216 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@H]3c3cccc(Cc4ccccc4F)n3)CCOCC2)c1 257305794 SRNYAOPEYICMAQ-NDEPHWFRSA-N 472.604 5.840 0 40 JKAB O=C(N1CCC[C@H](Cc2ccc3cnccc3c2)CC1)C1(Cc2ccc(F)cc2)CCOCC1 257313195 URJBPAGVPWGXPH-QFIPXVFZSA-N 460.593 5.585 0 40 JKAB O=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408545727 NGMAPNMLHNLQHD-UHFFFAOYSA-N 499.416 5.805 0 40 JKAB CCc1ccccc1NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2C)cc2cc(Cl)ccc21 408579697 OKBDOCIYQGZYQJ-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(Cl)cccc3Cl)ccc2C)c(C)c1 408579827 KATLTVGQVDUEFU-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 408595288 LXAGIMXGJFYXBB-UHFFFAOYSA-N 473.385 5.585 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(OC(C)C)ccc4ccccc34)C(=O)O)o2)c1 408634169 RRGYGEUBRNAOGA-UCQKPKSFSA-N 492.553 5.912 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)Nc5ccc(C)cc5)cc4)c3)C(=O)[C@@H]2C1 408689124 YJSGCEYOIWCEJV-IZZNHLLZSA-N 493.563 5.345 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nc2-c2ccccc2)cc1C 408698273 OOGDWIWYDZIYKV-UHFFFAOYSA-N 489.417 6.689 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3C)nc2-c2cccc(Cl)c2)cc1Cl 408698304 OYJPBBVUOJJYHN-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705089 YBBDDAVKGHLFHU-DEOSSOPVSA-N 471.409 6.328 0 40 JKAB O=C(NCCSCc1ccccc1Cl)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 408855260 BATXQXARRZVXRY-UHFFFAOYSA-N 480.077 5.325 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(Cl)c1OC 408929151 HSDRLCOPRUJMFK-YBFXNURJSA-N 474.966 5.039 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 408969402 NFZOQLIMKFLTAI-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n(-c3ccccc3)c(=O)c2c1C 409114761 JEDFWVABFMUPAE-IRXDYDNUSA-N 469.676 5.590 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(C)cc3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409115637 NENMNHMUTCNKTN-UHFFFAOYSA-N 491.682 6.364 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409135221 XQHYSBDESGJUBL-PWXYAVEVSA-N 473.414 6.998 0 40 JKAB O=C(COc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1)Nc1ccc(F)cc1 409144792 GRJPGJTYNBXDGQ-JJIBRWJFSA-N 490.556 5.512 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4cccc(Br)c4)C3=O)o2)cc1 409165756 BFXYEKRXSOJMBY-UNOMPAQXSA-N 486.412 6.738 0 40 JKAB COc1ccc(C(=O)[C@@H](OC(=O)c2ccc(COc3ccc(C)cc3)cc2)c2ccccc2)cc1 409177368 FNPRBFOPZIYURS-LJAQVGFWSA-N 466.533 6.364 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(COc2ccc(Cl)cc2Cl)o1 409194244 INVZSMRDGRWWEI-UHFFFAOYSA-N 488.108 6.022 0 40 JKAB CCCCOc1ccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(C)c(C)c3)n2C)cc1 409194869 DLYNQBGNKATQBE-FLWNBWAVSA-N 470.638 6.957 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1cc(C(F)(F)F)ccc1Cl 409227869 SFTUMYLSMPUBFM-UHFFFAOYSA-N 496.938 5.409 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C1=O 409245639 WWNOOELHYLVNJY-LICLKQGHSA-N 484.774 6.267 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O)Nc1cccc2ccccc12 409353813 RVVLRVSCKDSMCO-WOJGMQOQSA-N 457.338 5.822 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409354477 GDAGNFOTSUHGEX-LBPRGKRZSA-N 469.825 6.042 0 40 JKAB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CCc2ccccc2)C1=O 409360314 ZWSGYMSNZINURJ-CVKSISIWSA-N 473.638 6.442 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(C)c4C)C3=O)o2)cc1 409362687 GCGJBYRQTRFBAM-LPYMAVHISA-N 490.537 5.025 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(CNc3ccc(Br)cc3)cc2Cl)c1 409377625 IUFBBLOYEFVWCB-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 409383925 PKPNYKUATFDHEA-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(F)cc1Cl)c1cn(CC(C)C)c3cccc(c13)N2 524733867 WOXZWTYKVJMWHG-QFIPXVFZSA-N 451.929 5.290 0 40 JKAB O=C(/C=C\c1ccc(Cl)cc1)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 585139704 ZRKFPFYGTIJGMD-KPDSRVRSSA-N 465.043 7.299 0 40 JKAB CCOc1ccccc1-c1cc(-c2cc(C)ccc2OCC(=O)O)nn1Cc1ccccc1OC 585265190 YBLOIYXXZMJFGX-UHFFFAOYSA-N 472.541 5.445 0 40 JKAB O=C(O)c1sc([C@@H]2CCCN2C(=O)CCc2ccccc2)nc1Cc1ccc(Cl)cc1 585265613 LVZIVUBCXDRGFG-FQEVSTJZSA-N 454.979 5.382 0 40 JKAB CCCc1ccc(OCc2nc(C(C)C)c(-c3ccc(Br)cc3)cc2C(=O)O)cc1 585265699 YJOJMIDSVJABTP-UHFFFAOYSA-N 468.391 6.864 0 40 JKAB NC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccc(C(=O)c3ccccc3)cc2)nc1 590413312 WHSPWOZODYCZFO-UHFFFAOYSA-N 471.900 5.110 0 40 JKAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(OC)c(Cl)cc4OC)c3n2)cc1 649073 JAFZUDDZKLTXEV-UHFFFAOYSA-N 488.878 5.265 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(Oc3ccc(NC(=O)COc4ccc(C)cc4)cc3)cc2)cc1 671230 SZBINEKOZVMTQX-UHFFFAOYSA-N 496.563 6.131 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCCCC4)c(Cl)c3N2)cc1 866973 BRRQZDUDQMAJCQ-JKSUJKDBSA-N 456.896 5.222 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2-c2ccccc2)c1C 877748 UTNOBEYIMIKFTR-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4O)c3N2)c1 884010 LHVBCOLOBNBSBO-MAUKXSAKSA-N 466.847 5.163 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)Nc2ccccc2OC)cc1 884189 XLDNYFSRIYWLOE-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c2c1 891875 QMVPUJREICJUGF-UHFFFAOYSA-N 486.515 5.246 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3cc(C)c(Cl)cc3[nH]c2=O)cc1 931560 MSUAMUIUBSCXKR-UHFFFAOYSA-N 451.979 5.791 0 40 JKAB CCc1ccccc1Oc1coc2cc(OC(=O)c3cc4ccccc4oc3=O)ccc2c1=O 952080 XWZITMSVVRXUNF-UHFFFAOYSA-N 454.434 5.473 0 40 JKAB COc1cc2cc(CN(Cc3cccs3)C(=S)Nc3ccc(C)cc3C)c(=O)[nH]c2cc1OC 1224995 PSWNNXYUGKGFKR-UHFFFAOYSA-N 493.654 5.623 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)c1ccco1 1382716 NCMCLGQDOGQOFY-HSZRJFAPSA-N 454.929 5.515 0 40 JKAB Cc1ccc(NC(=O)Oc2ccc(F)cc2Cl)cc1NC(=O)Oc1ccc(F)cc1Cl 1726726 HPUPTYGLYONXJL-UHFFFAOYSA-N 467.255 6.802 0 40 JKAB CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1ccc(OCc2ccccc2Cl)cc1 1774745 ALKCMITXDXEMFG-UHFFFAOYSA-N 460.961 7.004 0 40 JKAB Cc1ccc(-n2c(SCCc3ccccc3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1 1831764 BKBDEXFHLABQOH-QFIPXVFZSA-N 476.667 6.188 0 40 JKAB COc1ccc(-c2c(C)c3c(n2Cc2ccccc2)[C@@H](c2ccc(C)cc2)Oc2ccccc2-3)cc1 2066402 MDEATHSJIHDMFJ-MGBGTMOVSA-N 471.600 7.978 0 40 JKAB NC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CCCCCC2 2095458 RJTSWCGQVFCXQH-UHFFFAOYSA-N 455.583 5.974 0 40 JKAB Cc1c(C(=O)COc2ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc3c2)c2ccccc2n1C 2122015 LXTRGKYIUKMJRA-UHFFFAOYSA-N 491.499 5.628 0 40 JKAB biogenic O=C(Nc1cccc2ccccc12)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 2142352 XCKKFCLUYZRIPY-UHFFFAOYSA-N 451.529 7.369 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)cc1 2208614 DOMVYVZHLPSPIX-UHFFFAOYSA-N 462.644 5.884 0 40 JKAB CCOc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1O 2330324 ZCUNVYVSBXVWRI-UHFFFAOYSA-N 498.366 6.508 0 40 JKAB biogenic Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2c1 2366415 MXWAQVGKYIWFSD-UHFFFAOYSA-N 494.772 6.666 0 40 JKAB CCOc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccc(Cl)cc2)cc1 2645175 ONAHENOETWIRFK-UHFFFAOYSA-N 486.424 6.844 0 40 JKAB COc1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)cc1OC 2714028 QBHWUVRDVBBMMV-UHFFFAOYSA-N 468.532 5.898 0 40 JKAB CCc1c(C)sc2ncn3nc(-c4ccc(Cn5nc(C)c(Br)c5C)cc4)nc3c12 2808868 CSSAMXUFKIHKIA-UHFFFAOYSA-N 481.423 5.501 0 40 JKAB O=C(Cc1csc(Nc2nc(=S)[nH]c3ccccc23)n1)NCCc1ccc(Cl)cc1 2949196 XRBZTQNZUHTZQC-UHFFFAOYSA-N 455.996 5.047 0 40 JKAB CCOCCCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1 3221355 BJCSMABBCKEGBF-UHFFFAOYSA-N 494.842 5.763 0 40 JKAB Nc1c(C(=O)c2ccc(Cl)cc2)sc(Nc2ccccc2F)c1-c1nc2ccccc2s1 3243481 ZHXYJEJDVRLTGE-UHFFFAOYSA-N 479.989 7.374 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2cc(C)ccc2C)cc1OC 3271962 VZLWOABQCBDXEE-FYWRMAATSA-N 453.542 5.825 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1)NCc1ccc2c(c1)OCO2 3289840 OUYQUBLLIDZNKH-FBMGVBCBSA-N 499.570 6.265 0 40 JKAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CNc1cc(C)ccc1OC 3318300 ZLQSIJYMMUVPBS-UHFFFAOYSA-N 458.967 5.613 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccc(-c2ccccc2)cc1 3346751 QXBNFRIGYYOYPB-QFIPXVFZSA-N 456.567 5.218 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccnc2Cl)c(C)c1 3348479 GIJYRKUXBYJFQI-UHFFFAOYSA-N 463.994 5.254 0 40 JKAB CCc1cccc(NC(=O)c2ccccc2Sc2ncnc3scc(-c4ccccc4)c23)c1 3451177 YVEUNLGBDCKABI-UHFFFAOYSA-N 467.619 7.324 0 40 JKAB CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccc3cccnc13)c1ccccc12 3656727 UIBVVPRILZVPAT-UHFFFAOYSA-N 488.565 6.200 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCC(=O)c4ccccc4)ncnc32)cc1 3660261 OBSOLABBKOYYAP-UHFFFAOYSA-N 465.578 6.461 0 40 JKAB COc1ccc(C(=O)[C@@H](CC[C@@H](CNC(C)(C)C)C(=O)c2ccc(OC)cc2)CNC(C)(C)C)cc1 6075188 RPSRHRCHOHZXED-ZEQRLZLVSA-N 496.692 5.558 0 40 JKAB Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(N(C)C)cc2)cc1 6245655 AZCDAQBJDKRFIL-CLJLJLNGSA-N 469.976 5.519 0 40 JKAB O=C(Nc1cc(Oc2ccc(F)cc2)cc(Oc2cccnc2)c1)C(c1ccccc1)c1ccccc1 6446085 NDDIULRRRVJWRL-UHFFFAOYSA-N 490.534 7.576 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 6632123 FFHYJWLJNHVWHX-QYRZKEDASA-N 496.006 6.446 0 40 JKAB CCOc1cc2c(cc1OCC)[C@@]1(C)N(CC2)C(C(=O)c2cccs2)=NN1c1ccc(C)cc1 8438095 LRXWZYUOWFNSDK-MHZLTWQESA-N 475.614 5.601 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3cc(C)ccc3C)cc12 8439056 OTEVTSPSDHWRMO-UHFFFAOYSA-N 475.566 5.905 0 40 JKAB C[C@@H](NC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)c1ccccc1 8444433 QUBOFFLQXAYRNO-UXIGCNINSA-N 454.905 5.749 0 40 JKAB Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)oc2cc(Br)ccc12 8586677 KLKMCJJIMGHGRG-UHFFFAOYSA-N 455.377 6.133 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)cc2)cc1 8748988 LUNKVUFBPHQBRC-UHFFFAOYSA-N 450.560 5.430 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4cccc(C)c4)cc3n2)c(C)c1 8832218 QRNUKVQEUOKCLG-UHFFFAOYSA-N 457.578 5.209 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccc(Cl)c1 8832486 GZFBNRZIGAUNPV-UHFFFAOYSA-N 454.357 5.208 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4cc(Cl)ccc4Cl)cc3)nc2c1 8832725 UGUHVNOXCFLBAE-UHFFFAOYSA-N 498.435 6.730 0 40 JKAB CCCCCOC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 8870328 MCELVIZBXOIQIG-UHFFFAOYSA-N 457.592 6.123 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)ccc1OCC(C)C 9192543 CLMRYGOUBUZFDX-UUOWRZLLSA-N 497.975 5.214 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1 9208039 GOSZGSPFRGPIFQ-UHFFFAOYSA-N 483.597 5.436 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nccn3-c3ccc(Br)cc3)c2C)cc1 9217756 YWDNTAGTPLUKLE-UHFFFAOYSA-N 496.434 5.477 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C(=O)N1CCCCC1 9226723 VLCKULDJMPBBHQ-CQSZACIVSA-N 465.775 5.135 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3c(c2=O)[C@@H]2CCCC[C@H]2S3)cc1 9232031 MDQNHXXLKACCRQ-IFMALSPDSA-N 491.682 5.966 0 40 JKAB O=C1S/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1c(F)cccc1Cl 9232656 UIIMRBYYYCPPGM-UBKPWBPPSA-N 465.731 5.959 0 40 JKAB COc1cccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc(Cl)c(Cl)c2)c1 9253179 LYYIWYTWBZPDCA-UHFFFAOYSA-N 456.350 6.496 0 40 JKAB CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(NC(=O)C(CC)CC)scc12 9381619 ILXKDSOQDLACSD-UHFFFAOYSA-N 481.496 5.017 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1nc(-c2ccccc2)cs1 9465170 ZSRHWTCBQHJACA-CQSZACIVSA-N 465.579 5.662 0 40 JKAB CCOc1ccc2nc(N3CCN(C(=O)c4ccccc4Oc4ccccc4)CC3)sc2c1 9540998 WQBZVRLTGLRVLO-UHFFFAOYSA-N 459.571 5.450 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)c(Br)c4)cc3)sc2c1 9553721 ZWIJAYXRPGQNQL-UHFFFAOYSA-N 479.443 7.584 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCC(=O)NCCC(C)C)c1 9614606 QUEMLXNMAPXDLA-PMERELPUSA-N 495.623 5.941 0 40 JKAB Cc1ccnc(O[C@@H](C(=O)O)C(OCc2ccccc2)(c2ccc(F)cc2)c2ccc(F)cc2)n1 9659644 CMPQWRDNJUNPST-DEOSSOPVSA-N 476.479 5.056 0 40 JKAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N(C)Cc4nc5ccccc5s4)o3)cc2C1 9727900 NFARCWOMQYAOOR-CYBMUJFWSA-N 470.645 5.283 0 40 JKAB CC/C(=C\C=C\[C@@H]1C=C[C@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@H]1O[C@@H]([C@@H](C)C(=O)O)CC[C@H]1C 9779018 HSZFOQSMGNAIJM-FBIXOETJSA-N 465.634 6.213 0 40 JKAB COC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccccc2c1=O 9883458 NYBFIWJHZSPOBN-OLZOCXBDSA-N 499.942 5.395 0 40 JKAB COc1ccc(CC(=O)Nc2ccccc2-c2nnc(-c3ccc(Cl)c(Cl)c3)o2)cc1OC 12371285 JEDLZKSSMGZZDG-UHFFFAOYSA-N 484.339 5.909 0 40 JKAB CCCCOCCCn1c(-c2ccc3c(c2)OCCO3)cs/c1=N\c1ccc(OC)cc1 12549277 DUFCBJKDJGNMEZ-QPLCGJKRSA-N 454.592 5.436 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CC=C(c4c[nH]c5ccccc45)CC3)c2)cc1 12551854 FHRYVTUULGAGAM-UHFFFAOYSA-N 471.582 5.207 0 40 JKAB C[C@H]1CCC[C@@H](NC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)[C@@H]1C 12564684 LDDULYDQHBSECT-YCRNBWNJSA-N 466.626 5.360 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCCC(=O)NCc2ccccc2Cl)nnc1-c1ccncc1 12644031 VBRUYAPKYRJPCR-UHFFFAOYSA-N 498.439 5.743 0 40 JKAB Cc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=O)Nc2ccccc2Cl)cc1 12704100 NBZHFVUNMBUGGQ-UHFFFAOYSA-N 459.977 6.341 0 40 JKAB CC(C)COc1ccc(C(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)cc1 12910828 XLVBQNPXIVMQJX-UHFFFAOYSA-N 474.479 5.614 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N(C)Cc3ccc(Cl)cc3Cl)CC2)c2ccccc12 13008703 PWMYJPFFMBKPJB-UHFFFAOYSA-N 485.411 5.666 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 13065148 ZBSGJXBWUDWMBS-HHHXNRCGSA-N 498.675 5.660 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 13131102 WCVLVXSCTCGQQH-SFHVURJKSA-N 475.017 5.717 0 40 JKAB O=C(NC1CCCCC1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 13301804 IICHWYMQFMUNLQ-BSUKRJNLSA-N 482.455 7.632 0 40 JKAB O=C(O)CCC(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 13303416 LLZZKDDEAGYORC-CDEHNYETSA-N 457.357 5.981 0 40 JKAB CCOc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1 13498396 DLELUINFVUQDNQ-SANMLTNESA-N 462.615 5.523 0 40 JKAB C[C@@H](CCc1ccccc1)NCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 13726615 GFFWCWGHPRKOJW-SFHVURJKSA-N 458.827 6.792 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1C1CCCC1)C(=O)Nc1ccccc1-c1ccccc1 14092701 HXADROWFWWLUDN-IBGZPJMESA-N 469.610 6.298 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2ccc(C3SCCCS3)cc2)cc1 14244487 WDCKWNJHAQXRLI-KRWDZBQOSA-N 478.705 5.077 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1 14270223 BAUVYZDHSMRAJZ-UHFFFAOYSA-N 467.934 5.298 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)ccc3O)oc2c1 14270239 UKUDVTYNVBOSBX-UHFFFAOYSA-N 472.353 5.942 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(Br)cc1F 14272901 JXBIMSPGLSJTTP-ZZXKWVIFSA-N 455.110 6.807 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1ccc(OCc2ccccc2)cc1 14274173 XCUPPIBATFPFJZ-UHFFFAOYSA-N 493.592 5.435 0 40 JKAB COc1cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc(OC)c1OC 14275359 XFLGMPUPVLBLLA-UHFFFAOYSA-N 493.610 5.424 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2cccc(C)c2C)cc1 14413253 PWSREBUTZPSRTD-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB COc1ccccc1NC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CC[C@H](C(C)(C)C)C2 15946079 NZTPXGOWZYFJGB-SFHVURJKSA-N 483.678 5.584 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)ccc1C 16017308 FQWBTTMUZZQTFQ-UHFFFAOYSA-N 479.602 5.057 0 40 JKAB CCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)ccc1OCc1ccccc1 16044693 YNMRGUMDNVTRNA-QGUORLBXSA-N 465.590 5.306 0 40 JKAB Cc1ccc(S(=O)(=O)N2C(=S)NC(c3ccccc3Cl)=C[C@@H]2c2ccccc2)cc1 16310078 JRJGMPODZMETKC-JOCHJYFZSA-N 455.004 5.310 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1cc(Cl)c(Cl)cc1Cl 16490384 ODMRTRCONOEQSD-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB Cc1cc(C)c(N2CCN(C[C@H](O)COc3ccc4cc(Br)ccc4c3)CC2)c(C)c1 19879922 WEXJNGPKUPZYFX-DEOSSOPVSA-N 483.450 5.089 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1 19934290 UKOZUVRQHRLWOK-VWLOTQADSA-N 464.631 5.348 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 20143649 KNFGYBKICNWQPJ-UHFFFAOYSA-N 467.477 5.473 0 40 JKAB Cc1cccc(C)c1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448486 UCFLTXLIKIJJFQ-QGZVFWFLSA-N 454.979 5.349 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccccc1 20460061 KCPNGBJVTNBVTI-DEOSSOPVSA-N 468.644 5.505 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccc(Cl)cc3)ccc2Cl)c1 20487059 KNBLKAHIVPZBPZ-UHFFFAOYSA-N 463.386 5.375 0 40 JKAB CC(C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 20550339 LGYDDQNAFVSLBH-UHFFFAOYSA-N 465.644 5.760 0 40 JKAB O=C(O)c1ccc(CNCc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1 20876493 RZGWCNAUGAYDKV-UHFFFAOYSA-N 460.755 5.670 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)c4ccc(OC)c(Br)c4)ccc3o2)c1 21579083 RKYOIIWENPZRAY-UHFFFAOYSA-N 453.292 5.527 0 40 JKAB Cc1cc2nc(-c3cccc(NC(=O)c4nc(-n5cnnc5)ccc4Br)c3)oc2cc1C 21721243 WTDYFAYMIFQGRT-UHFFFAOYSA-N 489.333 5.102 0 40 JKAB Cc1cccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)c1 21796468 LZERLSAHUYIBQO-UHFFFAOYSA-N 491.570 5.497 0 40 JKAB CCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Cl)c1OCc1ccccc1 22110936 OLMGSUNFRSSYIU-UHFFFAOYSA-N 467.982 5.377 0 40 JKAB COc1ccc(-c2noc(CN(C3CCCC3)S(=O)(=O)c3ccc(C(C)C)cc3)n2)cc1 22257049 HPTCKEQZDOTJHT-UHFFFAOYSA-N 455.580 5.002 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 22278352 CVNBGDOBGUZTNC-UHFFFAOYSA-N 485.392 5.981 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2cc(C)ccc2C)cc1 22430446 DCRCWOPPJUXWCS-AREMUKBSSA-N 478.658 5.711 0 40 JKAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 22515010 AXISMHXUGUFVCG-HNNXBMFYSA-N 493.412 5.763 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4oc(-c5cccc(F)c5)nc4c3)o2)cc1Cl 22708697 NDSOFCMSPGTVGA-FMIVXFBMSA-N 472.903 7.508 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)c3nc(C)no3)nnc2-c2ccc(Br)cc2)cc1 22830956 ZHDRAHKHYYZSGZ-ZDUSSCGKSA-N 486.395 5.640 0 40 JKAB Cc1nc(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c2)cs1 23135549 LOHQXQNXICAQMP-UHFFFAOYSA-N 491.638 5.311 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)[nH]c2-c2ccc(C)cc2)cc1 25388205 ZMZUAUNKDPVIHR-IADCTJSHSA-N 473.686 6.880 0 40 JKAB COc1ccc(CCN2C(=O)CS[C@@H]2c2cn(-c3ccccc3)nc2-c2ccccc2)cc1OC 27061463 UGJRXZIXJKWHQP-MUUNZHRXSA-N 485.609 5.373 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccc(F)cc5)cn4c2C(=O)Nc2cccc(C)c2)CCCC3)cc1 27299493 YNWJDUUZTLEYMG-UHFFFAOYSA-N 493.582 7.120 0 40 JKAB CCCN(c1ccc2sc(C(=O)N[C@H](C)c3ccccc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209245 MBMIKWGQDDMXQX-HXUWFJFHSA-N 492.666 6.306 0 40 JKAB Cc1ccc(NC[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3cc(C)cc(C)c32)c(C)c1 28296668 AJOJYCSMLPILLC-MUUNZHRXSA-N 474.648 7.682 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCc2ccccc21)c1ccccc1Cl 28643161 QLAHEAJZXMFGFK-UIOOFZCWSA-N 471.988 5.356 0 40 JKAB Cc1cc(C)c(C)c(Cn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1C 31903666 QBSHOORNHJPGLK-NRFANRHFSA-N 458.005 6.492 0 40 JKAB Cc1cccc(CSc2ncc(Sc3ccccc3)c(C(=O)Nc3ccc(C)c(C)c3)n2)c1 32622828 AUPZSRRUZFILRM-UHFFFAOYSA-N 471.651 7.098 0 40 JKAB COc1cc(OC)cc(-n2c(SCc3nc(-c4ccc(C)cc4)oc3C)nc3ccccc3c2=O)c1 32984810 PQMADDJIXOTWQU-UHFFFAOYSA-N 499.592 5.967 0 40 JKAB Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)SC2=S)c1 35039990 NXWXXDFLFGXDHG-JAIQZWGSSA-N 470.959 6.531 0 40 JKAB Cc1cc2c3c(c1)[C@]1(SCC(=O)N1c1cccc(C(F)(F)F)c1)C(=O)N3C(C)(C)C[C@@H]2C 35167826 IGFVALMAAIHJKI-PSLXWICFSA-N 460.521 5.579 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2c(-c3ccc(C)cc3)csc2c1=O 38486783 LZXSZCWHSRWXRJ-UHFFFAOYSA-N 477.655 6.308 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccccc1 38755108 HBQYJKKAYJRIGW-BVRKHOPBSA-N 492.644 6.289 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccccc1 38755110 HBQYJKKAYJRIGW-IGYGKHONSA-N 492.644 6.289 0 40 JKAB Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)cc2Cl)n1 48311456 HYAXHFWERUEVNU-LSDHHAIUSA-N 498.008 5.038 0 40 JKAB COc1ccc(NC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1OCc1cn2ccccc2n1 48333274 ZNNXPGNXZHKJMO-INIZCTEOSA-N 450.926 5.458 0 40 JKAB CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1ccc2nc(-c3ccccc3Cl)[nH]c2c1 60083017 SHFFRVFJALOBBO-UHFFFAOYSA-N 453.951 5.318 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2cccc(OC)c2)cc1 67689963 DRBRZDVPDCZZAK-UHFFFAOYSA-N 493.654 5.588 0 40 JKAB CC(C)(C)OC(=O)N1CCN(c2ncccc2[C@@H]2CCCCN2C(=O)OCc2ccccc2)CC1 72216492 QHZLQEAVCLNCFY-QHCPKHFHSA-N 480.609 5.003 0 40 JKAB COc1cc(COCC2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1 77099668 XZRLCNPCNKZWRL-UHFFFAOYSA-N 473.613 5.681 0 40 JKAB Cn1ccnc1SCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@H]1c1cccs1 96461067 XCZKPMGHSCHYOX-JPDWGJOMSA-N 454.646 5.458 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c(C)c1 97955193 XIPBWSMXBRJSGS-ZRBLBEILSA-N 467.352 5.661 0 40 JKAB O=C(COc1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(-c2ccccc2)cc1 102531805 HNQNLJFONATHGQ-XQVMISGQSA-N 451.522 5.151 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c12 103007971 BIOORWWIIPJXCH-SFFNPBHPSA-N 456.615 6.012 0 40 JKAB COc1ccc(/C=C2/N=C(SCc3nc4ccccc4s3)N(c3cccc(OC)c3)C2=O)cc1 104391838 HZHCNNZVODQBAS-HYARGMPZSA-N 487.606 5.991 0 40 JKAB CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2O)C(=O)[C@H]13 105366248 QHSKZVKGIKBLPT-OSGQGAKPSA-N 491.628 5.407 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1Br 106733419 SWEABRPDZIYQTO-NVMNQCDNSA-N 484.774 6.267 0 40 JKAB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccccc1Cl 109028518 ZTSVMKMQCHTRJP-STBIYBPSSA-N 452.945 6.007 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118933572 YSRULNAZMTVRCE-UABXWFCMSA-N 491.760 8.648 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 205767164 VXHCHYWVEKZQMM-VXLYETTFSA-N 496.368 5.180 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1ccc(Cl)cc1Cl 214395255 FVOACUNSTWQUHC-WSDLNYQXSA-N 470.377 6.809 0 40 JKAB O=C1S/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 214771268 ITCNAFXLKUSEME-FYJGNVAPSA-N 456.350 7.022 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 223241530 OUNUYAHGJCVXPO-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223263440 MGYSNAGWUYNWFS-RUZDIDTESA-N 464.993 5.015 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1C(C)C 223310867 WPEDSZZZNISJAH-LJQANCHMSA-N 474.667 5.068 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 223362215 QANQUYOGDYGWHK-LXFBAYGMSA-N 491.075 6.136 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)Oc3ccc(C)cc32)cc1 223468704 DWUBOBUXGLHJQQ-CUNXSJBXSA-N 492.641 5.062 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 223537659 ZAJZKZSKZKOBRW-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 223540629 NGNZZHBMDPFYHE-FNZWTVRRSA-N 481.011 5.576 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC1CCCC1 223759733 FEHVGSJVPTZHIT-GOSISDBHSA-N 493.500 6.011 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 223844323 HFKXUIOICSTTAZ-HSZRJFAPSA-N 495.516 6.340 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1ccccc1 223893394 CNOUHQIVRUJWRG-VSGBNLITSA-N 481.669 5.791 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223941201 DHIFIXIFESWOTR-QGZVFWFLSA-N 479.473 5.870 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N2CCOCC2)cc1 223942661 VSMDXSJXOKMHSD-IZLXSDGUSA-N 495.652 5.194 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1 224096290 NBHKQYLWUFNWGU-LJAQVGFWSA-N 486.656 5.629 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 224380730 OSDZHBVUQXTWMS-UIOOFZCWSA-N 483.593 6.340 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224421583 CBWVYKAFHCOVKQ-SANMLTNESA-N 476.592 5.068 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224445574 OCRQHDYTIZYPSU-RPBOFIJWSA-N 459.546 6.057 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1-c1cccnc1 224457638 KJRQPTJDHOWFCG-ZEQRLZLVSA-N 460.006 5.715 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccccc1Cl 224478420 KNTZGPJXGMXJTB-UHFFFAOYSA-N 485.194 7.530 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1COc1ccc(-c2ccccc2)cc1 224553433 CTTHMHJLVZZESH-UHFFFAOYSA-N 451.566 7.200 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2cccnc2)c1C 224557351 VREBJHSTSSGPGQ-IZZNHLLZSA-N 469.614 5.129 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccco2)c1C 224559507 DBOJPRZRJFLPHS-JWQCQUIFSA-N 458.587 5.327 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)ccc1Cl 224614833 FNGQYTJNGZYFAV-BJKOFHAPSA-N 460.990 5.717 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224646094 IKOGMWJBKPEIDW-GOSISDBHSA-N 477.045 5.579 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224663965 PHFIMZWXQVABBF-IBGZPJMESA-N 457.014 5.318 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224823277 MYMRVNVDBACXFH-UHFFFAOYSA-N 487.021 5.429 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 224843908 WCQLZJMPNZHRAF-HSZRJFAPSA-N 493.475 6.075 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 224929297 LZAKYYNYCNRNAC-MRXNPFEDSA-N 481.395 5.378 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224982604 WTMISUQYVPCHNY-LJAQVGFWSA-N 486.631 5.684 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 225005143 NRWOPFIVMZFKDX-RUZDIDTESA-N 452.664 5.485 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 225067891 FKWLOHVBQPBLMD-RUZDIDTESA-N 452.664 5.652 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)N[C@H](C)CC)cc1OCC 225123863 LSDXLKCHBUVZMV-FGZHOGPDSA-N 468.638 5.057 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225155864 IGLVFJORJDWLJP-ZWKOTPCHSA-N 465.421 5.484 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N1CCS/C1=C/c1csc(Nc2ccc(F)cc2)n1 225252670 CVJULHFCMYCLTG-JJIBRWJFSA-N 487.625 6.732 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1C 225263057 FMGUKLSXDHTODZ-WJOKGBTCSA-N 496.695 6.243 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 225268541 FJWHTSZWHSRBSX-RBUKOAKNSA-N 479.448 5.793 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225289794 ANJSFTVVIOMEER-PMERELPUSA-N 498.667 5.771 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 225300337 CECSWJSRCAPFAG-HSZRJFAPSA-N 479.423 5.931 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 225712510 ILAUCURHQPLZNA-JPYJTQIMSA-N 479.448 5.875 0 40 JKAB CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCCN2CCC[C@@H](C)C2)cc1 225742604 KNZQKTGGXVBQIG-XMMPIXPASA-N 460.703 6.384 0 40 JKAB Cc1cc(N)cc(Br)c1NC(=O)/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 227145908 IUPUZUFKHVTRNJ-QPJJXVBHSA-N 466.162 6.558 0 40 JKAB O=C1[C@H]2[C@H](c3ccccc3)N3CN([C@H]2c2ccccc2)[C@@H](c2ccccc2)[C@H]1[C@H]3c1ccccc1 245240416 RCVDZIWSDINDPY-YYPWWLTISA-N 456.589 6.355 0 40 JKAB Cc1cc2cc(C(=O)N3CCC(c4cccc(-c5cccc(C(F)(F)F)c5)n4)CC3)ccc2o1 257266306 MCJSWBCEDJTAOU-UHFFFAOYSA-N 464.487 6.842 0 40 JKAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@H](c2cccc(Cc3ccccc3F)n2)C1 257307776 TUBWENOMUQVJPF-DEOSSOPVSA-N 457.593 5.427 0 40 JKAB O=C(c1ccnc(Cc2ccccc2)c1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257308322 TWHVNDOHQPYYNF-QHCPKHFHSA-N 471.988 5.924 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1 408545398 LENYGXUVDZWUPH-UHFFFAOYSA-N 482.671 5.384 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1NC(=O)c1ccccc1F 408558762 SXULKACKOQRZFX-UHFFFAOYSA-N 462.930 5.239 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)ccc21 408630592 VIYGBCJCBHJQBR-UHFFFAOYSA-N 469.566 5.868 0 40 JKAB COc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)c1 408644153 DWEZGSFGFMXHKG-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB C[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC[C@@H](C)C[C@@H]2C1=O 408646328 ISPNLVAZKNAVID-PDWMJMLSSA-N 487.383 5.043 0 40 JKAB CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408680646 OWECADUYCLRYIK-UHFFFAOYSA-N 472.994 5.456 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408682345 XOSTZEOCBFYZRO-JOCHJYFZSA-N 458.967 5.245 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(NC(=O)c5ccc(C)cc5)cc4)c3)C(=O)[C@@H]2C1 408689694 ZCIURHKEASONAN-IZZNHLLZSA-N 493.563 5.345 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 408727624 FUHDTHZDHFSJMI-LYWOHPCHSA-N 461.561 5.899 0 40 JKAB CCOc1ccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409006644 QMKIYSJZVSBOBW-UHFFFAOYSA-N 490.984 5.016 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 409105705 NYMMQDATGXNLDP-HZPDHXFCSA-N 475.445 6.123 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2cccc(F)c2)cc1C 409118628 OTTKCQBFCQSTLV-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C(=O)N1CCCc1ccccc1 409139490 BBSNXOGJQACBFG-OOAXWGSJSA-N 482.605 6.389 0 40 JKAB Cc1sc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)nc1-c1ccccc1 409152141 DKDXAWXHAQJPAW-UHFFFAOYSA-N 455.996 5.298 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1Cl 409236361 FGXVMCICIHEJQS-OEAKJJBVSA-N 476.960 5.719 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1Cl 409239506 NJPHORXYLUDLRF-OTGIAGGSSA-N 479.385 5.846 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)c1 409248635 FCUWLGNCRZSIBM-YTNBGDRUSA-N 486.999 6.675 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2CC)c1 409341690 FAMILLJMNRIJEJ-UHFFFAOYSA-N 464.547 5.009 0 40 JKAB C[C@]1(Cc2cccc(Cl)c2)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1 585267422 NIEDDTUEMXZVPH-HHHXNRCGSA-N 498.406 6.047 0 40 JKAB COc1ccc(CC(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2Cc2ccccc2)cc1 643551226 WUAPSNBUHVDAIA-NDEPHWFRSA-N 492.619 5.882 0 40 JKAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)c1sc(-c2ccccc2)nc1C 1740799903 ZIGSQVXPCABSJP-UHFFFAOYSA-N 492.622 6.675 0 40 JKAB Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 786230 BEPIAIZYJJYKBK-UHFFFAOYSA-N 472.492 5.297 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccco2)c1C 905100 PXCYUSMVNPOKSH-UHFFFAOYSA-N 465.554 5.018 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 972330 VRRSLNLTRZSKMJ-UHFFFAOYSA-N 470.594 5.951 0 40 JKAB Cc1cc2nc(-c3ccc(NC(=O)COc4ccc(Br)cc4)cc3O)oc2cc1C 1053134 YSYLGJANTGPFFS-UHFFFAOYSA-N 467.319 5.597 0 40 JKAB FC(F)(F)c1cccc(N2CCN([C@H](c3cccs3)c3nnnn3C3CCCCC3)CC2)c1 1328091 GMCNUXXIBFZRQM-OAQYLSRUSA-N 476.572 5.170 0 40 JKAB Cc1cc2nc(-c3ccc(SCC(=O)Nc4ccccc4Oc4ccccc4)nc3)[nH]c2cc1C 1329631 CGSOBNHIAPIVMR-UHFFFAOYSA-N 480.593 6.765 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1375550 QQMLRZVWSFRDFN-XMMPIXPASA-N 488.636 5.049 0 40 JKAB Cc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)Oc4ccc(C)cc4C)cc3)cc2)c(C)c1 2069588 QNTNYXDEXNSRJO-UHFFFAOYSA-N 450.534 7.026 0 40 JKAB COc1ccc(-c2nc(N(C(=O)CCc3ccccc3)c3cccc4ccccc34)sc2C)cc1 2170623 VPEPCUDYCXXMEE-UHFFFAOYSA-N 478.617 7.578 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCO4)nc3sc4c(c3c2=O)CCCC4)cc1 2195967 SKNACJRBKURGSK-UHFFFAOYSA-N 490.606 5.338 0 40 JKAB Cc1cccc(-n2c(SCCc3ccccc3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)c1 2249063 HTQXSDOUFNVMRU-UHFFFAOYSA-N 478.661 6.911 0 40 JKAB CCCc1nc2sc3c(SCc4ccc(Br)cc4)ncnc3c2c2c1CCCC2 2250182 RZNSAZILIXMFRQ-UHFFFAOYSA-N 484.488 7.126 0 40 JKAB CCOc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3ccc(Cl)cc3)CC4=O)nc(C)c2c1 2332789 KRUONPKBXWTYIW-MRXNPFEDSA-N 459.937 5.437 0 40 JKAB Nc1nc(SCc2ccccc2)nc2sc3c(c12)C[C@H](c1ccccc1)S[C@H]3c1ccccc1 2344395 JCKLFDXTNVVNHT-VWNXMTODSA-N 497.714 7.686 0 40 JKAB CCCSc1nc(SCC(=O)NCc2ccccc2)c2c3c(sc2n1)CO[C@](C)(CC)C3 2398033 CVVMHNOSPMPOLA-XMMPIXPASA-N 487.716 5.843 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)s1 2420095 WEQUKFVQBSGKEY-SFHVURJKSA-N 482.359 5.028 0 40 JKAB COc1ccccc1CNC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 2629813 NBAJVXGUHOGQOK-UHFFFAOYSA-N 466.946 5.099 0 40 JKAB Cc1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3-c3ccc(C)cc3C)cs2)cc1 2640343 XSLPKSYWZMIVGP-UHFFFAOYSA-N 484.654 6.747 0 40 JKAB CCC(CC)c1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)s1 2660423 QRPYCIBAKGWWQO-UHFFFAOYSA-N 491.038 5.099 0 40 JKAB O=C(COc1cccc(C(F)(F)F)c1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 2669800 MQSIVSOHIMZZIQ-UHFFFAOYSA-N 461.292 6.077 0 40 JKAB CCOc1ccc(-c2nnc3c4cc5c(cc4n(Cc4ccccc4OC)cc2-3)OCO5)cc1 2687762 TWQFTUADOLYEHD-UHFFFAOYSA-N 453.498 5.387 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(F)cc2)c2ccccc23)cc1 2712938 GRIXVDUVZQUXSC-UHFFFAOYSA-N 475.549 5.291 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2740283 UQXBVRPYINOHCY-UHFFFAOYSA-N 489.369 6.483 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccccc1OC)N(C(=O)c1cccc(Cl)c1)CC2 3006481 MZVAOKUKSWAESP-NRFANRHFSA-N 467.949 5.184 0 40 JKAB O=C(Nc1cccc2ccccc12)c1c(F)c(F)c(C(=O)Nc2cccc3ccccc23)c(F)c1F 3143130 WDCMUSOSKFRGSO-UHFFFAOYSA-N 488.440 7.054 0 40 JKAB Clc1cccc(Cl)c1CSc1nnc(SCc2c(Cl)cccc2Cl)s1 3161665 IOGMAYFSSRYRTE-UHFFFAOYSA-N 468.283 7.736 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1cn(-c2ccccc2)nc1-c1ccccc1 3195909 BXEZHRVOWUIEQF-UHFFFAOYSA-N 467.381 5.973 0 40 JKAB CCn1c(SCC(=O)OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)nnc1-c1ccco1 3331289 DUJPMJYOFZIAHG-DEOSSOPVSA-N 495.532 5.140 0 40 JKAB Cc1cccc(Nc2ccccc2C(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)c1C 3336878 XJUCFGUUXYBIMC-QFIPXVFZSA-N 460.574 5.684 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c1 3372571 YVSZENOJIZDMJM-UHFFFAOYSA-N 458.543 5.011 0 40 JKAB O=C(COc1ccc(F)cc1)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3655393 NNAGHAJRDGBHFI-UHFFFAOYSA-N 468.278 5.583 0 40 JKAB Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2C(=O)N(c2ccccc2)c2ccccc2)c1 4178378 NLBGTVSJKBOQNS-UHFFFAOYSA-N 463.533 6.322 0 40 JKAB O=C(OC1CCC2(CC1)N=NC1(CCC(OC(=O)c3ccccc3)CC1)S2)c1ccccc1 5641020 QOENYLWXKTWFMK-UHFFFAOYSA-N 464.587 6.177 0 40 JKAB CCOC(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)OCC)c3ccccc3[C@H]2c2c(Br)cccc21 5742954 XGZIXEADWJOTIM-PLBGURBNSA-N 489.362 6.433 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)C[C@@]2(O3)N(C)c3ccccc3C2(C)C)c(C)c1 6182954 SNKPDZROXBTADC-MHZLTWQESA-N 462.615 5.471 0 40 JKAB O=C(NC1CCC(CC2CCC(NC(=O)c3ccccc3F)CC2)CC1)c1ccccc1F 8385032 DBQPQUIQOQQXAW-UHFFFAOYSA-N 454.561 5.632 0 40 JKAB CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(C=C(c3ccccc3)OC2=O)[C@H]1c1ccccc1 8430795 WMEBFYTTYMZEHV-WNCULLNHSA-N 472.928 5.200 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(CC)cc3)cc12 8590029 HUUBRIJVSCFCIN-UHFFFAOYSA-N 491.565 5.581 0 40 JKAB C1=C(c2ccccc2)O[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 8665348 HIGGIZGZNWCSID-CEUYOYMZSA-N 492.615 6.814 0 40 JKAB C[C@@H](c1nnc(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 8747101 UDFVNYLJSZVULS-SBUREZEXSA-N 493.583 5.640 0 40 JKAB CCc1sc(-c2nnc(CSc3nnc([C@@H](CC)N(C)C)n3Cc3ccccc3)o2)cc1C 8749099 DKOGYZRPISJIKY-GOSISDBHSA-N 482.679 5.614 0 40 JKAB Cc1sc2[nH]c(CSc3nnc(-c4cccs4)n3Cc3ccccc3)nc(=N)c2c1C 8750055 CASHXZFCAZWIHM-UHFFFAOYSA-N 464.645 5.381 0 40 JKAB CC(C)Oc1ccc(Cn2c(=O)n(C3CCCCC3)c(=O)c3c4c(sc32)COC(C)(C)C4)cc1 8769957 OKPHNADQAHACAJ-UHFFFAOYSA-N 482.646 5.417 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1 8831451 WWOUREMCTJJJTC-UHFFFAOYSA-N 457.555 5.935 0 40 JKAB Nc1c(C(=O)Nc2ccccc2Cl)c2ccccn2c1C(=O)c1cccc(Br)c1 8844898 XJIOBBZWKDJBQQ-UHFFFAOYSA-N 468.738 5.421 0 40 JKAB CCOc1cccc([C@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2CCc2ccc(OC)cc2)c1 8845524 OSKBCMPYOVBSAT-NDEPHWFRSA-N 497.595 5.594 0 40 JKAB Cc1cc2oc(C)c(C(=O)OCc3ccccc3)c2cc1NS(=O)(=O)c1ccc(Cl)cc1 8870343 UHVNKNBEXDXCPR-UHFFFAOYSA-N 469.946 5.861 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)c1 8921294 RJUKHWHFYUHWLV-UHFFFAOYSA-N 451.555 5.317 0 40 JKAB CC(C)Cn1c(SCc2nnc(-c3ccccc3Br)o2)nnc1-c1ccccc1F 8936021 DPQWUZROPUNBPY-UHFFFAOYSA-N 488.386 5.845 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)N1c2ccccc2C[C@H]1C 8965745 PHZXSVCOYUJDAA-SJORKVTESA-N 476.005 5.441 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)c1 9051793 FFCAERMUYNPBOQ-KXBFYZLASA-N 499.658 5.396 0 40 JKAB CN(C)C(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1 9099373 CISRVMBVGVWLSE-UHFFFAOYSA-N 468.629 5.299 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3C[C@H](C)C[C@@H](C)C3)cc21 9119232 PDPXMMZXZOFBIJ-RTBURBONSA-N 484.637 5.428 0 40 JKAB CCCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 9234572 DHPCDFWSZLOACO-LMSSTIIKSA-N 491.031 7.550 0 40 JKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)s1 9368785 KZZDCSYZLCQVSC-UHFFFAOYSA-N 474.585 6.756 0 40 JKAB COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)cc2C1=O 9371724 CWWCBTGKSCBHFR-UHFFFAOYSA-N 486.568 5.661 0 40 JKAB Cc1nc2c(ccc3nc(NC(=O)c4ccc(S(=O)(=O)N(C)c5ccccc5)cc4)sc32)s1 9404326 TYWZMRSMWCJBEU-UHFFFAOYSA-N 494.623 5.292 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)cc1OCC 9409088 NYIFWYCHYFZSFL-MHZLTWQESA-N 493.604 5.332 0 40 JKAB CCOc1cc([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O 9409934 ZKTHAUVEDZILFI-YWWLGCSWSA-N 493.431 5.405 0 40 JKAB Cc1c(C[C@H](C)O)c(=O)oc2cc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(Cl)cc12 9428066 YTZOJDGOMUDPLY-JTQLQIEISA-N 470.736 5.002 0 40 JKAB CCOCCCNC(=O)c1c(NC(=O)Cc2coc3ccc(C)cc23)sc2c1CCCC2 9430845 GGNQPFVDVWTBGR-UHFFFAOYSA-N 454.592 5.019 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n2CCc2ccccc2)cc1 9438696 LEAUWVSZSSGMHV-WOJBJXKFSA-N 464.635 5.078 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1C 9468199 FKSPAHKCQMYXFR-UHFFFAOYSA-N 464.465 5.076 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccc(C(F)(F)F)cc1 9569465 XZVYQIVNTXRSTF-UHFFFAOYSA-N 478.467 5.238 0 40 JKAB CCCN(C(=O)c1ccc(OC)c(OC)c1)c1nc(-c2ccc(Br)cc2)cs1 9606778 UHHNZIAKKDUEGZ-UHFFFAOYSA-N 461.381 5.647 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)CCC3)n1CCc1ccccc1 9633827 JYUDFAKMLMPBPQ-UHFFFAOYSA-N 484.625 5.416 0 40 JKAB COc1cccc(-c2nc(CSc3nnc([C@@H](C)N(C)C)n3-c3ccc(F)cc3)cs2)c1 9639144 OGVBUSWUXZBIHG-OAHLLOKOSA-N 469.611 5.453 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(-c2ccc(F)cc2)s1 9670968 XSLGBDJARMVUHT-UHFFFAOYSA-N 470.566 5.441 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccc(C)cc3c2=O)cc1 9855750 YWCVSEZADZKYID-UHFFFAOYSA-N 458.945 5.395 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc1 9971001 PZOQGWHABXWEOW-GDLZYMKVSA-N 462.524 6.728 0 40 JKAB Cc1ccc(C)c(NC(=O)CNc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)c1 10059936 JNFMMNCKPUBZOM-UHFFFAOYSA-N 475.503 5.304 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Br)cc2)c(C)c1 10119453 FFGCXMVJPDDVHK-UHFFFAOYSA-N 485.403 5.070 0 40 JKAB Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 10493625 SBZQUAAFVKRDFQ-UHFFFAOYSA-N 451.279 7.082 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OCC)cc4)=NN23)cc1 12193566 QIHDAKIWNLMIBU-IAPPQJPRSA-N 477.004 7.160 0 40 JKAB Cc1cc(C)nc(SCc2nc3cc(NC(=O)c4ccc(F)c(Cl)c4)ccc3n2C)n1 12323709 VNKBUKHIBLWRKP-UHFFFAOYSA-N 455.946 5.317 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccco1 12476834 YNTRMBVDMWPIPW-VWLOTQADSA-N 466.603 5.111 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3cccc(C)c3)c3c4c(sc3n2)CCCC4)cc1 12487383 YLFHQNCKXLRKJU-UHFFFAOYSA-N 475.639 6.285 0 40 JKAB O=C(CSc1ccc2ccccc2c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12499742 CWTSBTSFSPLHPZ-UHFFFAOYSA-N 475.035 5.399 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)Nc1ccccc1N1CCCC1 12564500 HWEAFFKPJBWXNP-UHFFFAOYSA-N 451.596 5.374 0 40 JKAB O[C@@H](COc1ccc(-c2ccccc2)cc1)CSc1nnc(-c2cccnc2)n1-c1ccccc1 12632978 VVLAVMNSEIVKGL-VWLOTQADSA-N 480.593 5.528 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2c(Cl)cccc2Cl)NC(=O)N1 12693071 AFJARPMWRDZTFC-MRXNPFEDSA-N 455.139 5.023 0 40 JKAB C[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13041187 LHMKVQHZWSTNCE-ZDUSSCGKSA-N 479.852 5.527 0 40 JKAB COC(=O)c1ccc(CSc2nnc(-c3cccc(Cl)c3)n2-c2cc(C)ccc2C)o1 13128702 SDRJQPKURLOLAZ-UHFFFAOYSA-N 453.951 5.876 0 40 JKAB COC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13498234 XBSXLEIVZKFLGA-SANMLTNESA-N 490.625 5.219 0 40 JKAB COc1cc(OC)cc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 13498383 IJMLYZAWNHWPSC-AREMUKBSSA-N 478.614 5.141 0 40 JKAB COc1cccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)c1 13647712 UUSJNFHDJIJMCU-HXUWFJFHSA-N 480.630 5.065 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](Cc4ccccc4)[C@H]3C2=O)cc1 13751242 IPFLJDRUQGGQBC-VJGNERBWSA-N 470.569 5.177 0 40 JKAB C[C@@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C 13870564 PHQXAFPNVDUGJI-LLVKDONJSA-N 471.797 5.646 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)[C@@H](C)c3nc4ccccc4s3)cc2)cc1 14093540 OKFBNZUJTLPINY-KRWDZBQOSA-N 474.586 5.189 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 14291221 LZIZPSXWIRDBPQ-UHFFFAOYSA-N 477.992 5.262 0 40 JKAB Nc1c(C(=O)Nc2ccc(Br)cc2Br)sc2nc3c(cc12)CCC3 15277457 XKOKDNKBACWWRV-UHFFFAOYSA-N 467.186 5.145 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@]2(O1)SC(c1ccccc1)(c1ccccc1)c1ccccc12 16138897 KAJPZWOLQVFHIE-LJAQVGFWSA-N 462.574 6.275 0 40 JKAB COc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccc(F)cc1 16195526 JJRNOOYOTUYKFL-UHFFFAOYSA-N 483.381 5.989 0 40 JKAB O=C1c2ccccc2C(=O)N1Nc1nnc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 16491784 PWAHZODSOOPXER-UHFFFAOYSA-N 468.516 6.101 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2cc(C)c(NS(=O)(=O)c3ccc(F)cc3)cc12 16807669 UBCPUQJYGIHESG-UHFFFAOYSA-N 496.560 5.373 0 40 JKAB O=C1C[C@@H](c2ccc(OCc3ccccc3Cl)cc2)c2c(nc(-c3ccccc3)[nH]c2=O)N1 17045997 JWKXQCYTMTYMRA-FQEVSTJZSA-N 457.917 5.143 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1 17085947 LNLAMNKDIHZEDR-LHSJRXKWSA-N 474.548 7.032 0 40 JKAB O=C(NC[C@H]1CCC[C@@H](CNC(=O)N[C@@H]2CCCc3ccccc32)C1)N[C@@H]1CCCc2ccccc21 19075367 UXJXXVYKGRSNLT-JGZRHYTASA-N 488.676 5.546 0 40 JKAB CCOC(=O)c1c(NC(=O)C2=Cc3cc(OC)ccc3OC=C2)sc2c1CC[C@@H](CC)C2 19810024 XKBWSMWFCVKNMZ-OAHLLOKOSA-N 453.560 5.377 0 40 JKAB CCCN1CCc2c(sc3nc(SCc4ccccc4)n(-c4ccc(C)cc4)c(=O)c23)C1 19814962 UOGHXPFTHJXTOK-UHFFFAOYSA-N 461.656 5.816 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 19856129 OLMOWAYQUNQHKM-UHFFFAOYSA-N 450.604 5.480 0 40 JKAB CC(=O)Nc1cccc(-c2nnc(SCc3nnc(-c4ccc(Cl)cc4Cl)o3)o2)c1 19929274 ACSMRIJWULSQOF-UHFFFAOYSA-N 462.318 5.344 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 20152299 ALZZYTJFZUOOMF-UHFFFAOYSA-N 466.946 5.381 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(CSCc5ccccc5)cc4)cc3)sc2c1 20239016 VYERPSSCCQMNDX-UHFFFAOYSA-N 480.658 7.957 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4cc(Cl)cc(Cl)c4)ccc32)cc1 20766081 FYZDORLQRVOGBE-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCCOc4ccc(C)cc4OC)sc3c2)cc1 20895200 KZGKFQIHTWRQAP-UHFFFAOYSA-N 480.611 6.045 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1ccc(OC)cc1OC 21005595 SACZSYIPJFMKGE-VWLOTQADSA-N 455.514 5.043 0 40 JKAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 22081765 UIXGAKNALFJCNR-MRXNPFEDSA-N 458.990 5.409 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(OCC(C)C)cc3)cc2s1 22706916 UDKWPYQXWPDWDI-UHFFFAOYSA-N 470.620 5.197 0 40 JKAB CCc1c(-c2cccc(OC)c2)nn(-c2nc(-c3ccc(OC)cc3)cs2)c1-c1cccc(OC)c1 22758257 AUBFXERHGDIBQI-UHFFFAOYSA-N 497.620 6.918 0 40 JKAB COc1ccc(-c2nnc(Sc3nc(C(F)(F)F)nc4ccccc34)n2C[C@@H]2CCCO2)cc1 23053563 IGBHYBQTOFKCGP-INIZCTEOSA-N 487.507 5.246 0 40 JKAB CC(C)(C)c1nc(CSc2nnc(CSc3nc4ccccc4s3)n2-c2ccccc2)no1 24843630 RIJRFQVLRAQQBM-UHFFFAOYSA-N 494.671 6.142 0 40 JKAB CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(C)=O)C(=O)OCCCCCC 25725556 TUUQISRYLMFKOG-UHFFFAOYSA-N 486.646 5.439 0 40 JKAB CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)/C=C/c1ccc(OC)c(OC)c1 26772181 PWBHLTXQQFXZOH-VHQLOROGSA-N 465.590 5.011 0 40 JKAB CCCCn1c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs/c1=N\c1ccccc1 27019233 NYJRCAQIFSPUAZ-IZHYLOQSSA-N 455.649 5.424 0 40 JKAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S 35040056 PDFVMWZZBHVPCN-GZQZNAIASA-N 460.533 5.008 0 40 JKAB Cc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1 35045822 OFHHSDOIBADROO-NDENLUEZSA-N 452.919 5.687 0 40 JKAB O=C1c2cc(Br)ccc2[C@@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 35326841 SFJPQEKQUIGHEN-SANMLTNESA-N 468.350 6.430 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(C)cc(C)c1)C(c1ccc(C(C)(C)C)cc1)=N2 35397164 UHJCRYPLAMBEQW-UHFFFAOYSA-N 490.717 5.986 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)cc1 35671804 FTPKMEJCVAIGIL-UHFFFAOYSA-N 457.555 6.102 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(NCCc4ccc(OC)cc4)ncnc32)cc1 35681692 ZLIWOHZAXSTZKH-UHFFFAOYSA-N 464.569 6.149 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)c3ccccc3SC[C@H]3CCCN4CCCC[C@H]34)c2c1 36056944 GJAYETZNERUDBM-QFQXNSOFSA-N 477.674 5.506 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4ccn(Cc5ccc(C)cc5)n4)c23)cc1 36619225 VBDGKFGFPBTEFL-UHFFFAOYSA-N 479.540 5.581 0 40 JKAB C/C(=C/C(=O)Nc1ccc(S[C@H](C(=O)Nc2ccc(C)cc2C)c2ccccc2)cc1)C(=O)O 37018955 LBRXJGOUVQGRBF-MGIPWVDBSA-N 474.582 5.745 0 40 JKAB CCN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 39985429 NMHBLYAFEUHSFR-UHFFFAOYSA-N 493.412 5.222 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc(C)cc3)[C@@H]2c2cccc(Br)c2)cc1 40485439 GPWYQYPXKKGLGK-HSZRJFAPSA-N 464.359 5.819 0 40 JKAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)c2ccc(Oc3ccccc3)cc2)C1=O 43765722 MADKVTBUOZYCKF-MUUNZHRXSA-N 450.494 5.282 0 40 JKAB CSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(Cl)c3)n2)cc1 44167301 BSDGGBBHHVNOFH-UHFFFAOYSA-N 492.047 5.974 0 40 JKAB O=C(NC1CCCCCCC1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421062 BMWQNJGPSZJOJP-UHFFFAOYSA-N 482.625 5.236 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(Cn2cnc(C(=O)Nc3ccc(C(C)C)cc3)c2)cc1 49422075 DXMPOZFJHAOKNR-UHFFFAOYSA-N 468.557 5.568 0 40 JKAB COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1 58960091 CCQLNROHVDSUGR-UHFFFAOYSA-N 481.883 5.333 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)/C=C/c3ccco3)[C@H](c3ccc(Cl)cc3)[C@H]2C1 59334491 MYVVCVIUXNOTSY-ZHZMQNQZSA-N 491.418 7.669 0 40 JKAB O=C(c1ccccc1)[C@H]1CN(Cc2ccccc2)C[C@H](C(=O)c2ccccc2)C1c1ccccc1 61967327 IPWAFJULWVHAIF-VMPREFPWSA-N 459.589 6.284 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2ccc(N3CCN(c4cccc(Cl)c4)CC3)nn2)cc1 65025950 UAABGGVWDWMWAL-UHFFFAOYSA-N 482.053 5.311 0 40 JKAB COc1cc(CN(C(=O)CCCC/C=C\C(C)C)C(=O)CCCC/C=C\C(C)C)ccc1O 91302210 KQCUHOYAKSYRGB-HYQBVQLESA-N 457.655 6.801 0 40 JKAB O=C(COc1ccccc1F)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 96398742 ULKXRSJKCPLQCM-ONFFIRDOSA-N 476.498 6.306 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=O)N(c4ccc(C)c(Cl)c4)[C@@]2(C)Oc2ccccc23)c(C)c1 101353308 MBIVSKSVXCTJTJ-DXBVXKBHSA-N 475.976 5.900 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)C34C[C@@H]5C[C@@H](C3)CC(c3ccccc3)(C5)C4)sc2c1 103442256 FGIUSKQHKGSVRA-IMWZJCIKSA-N 466.628 5.177 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 105365461 XFGCWXJSPYRAAG-JTHNCZFMSA-N 484.765 7.808 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1Cl 222636457 XOXCOKCZDLOAAP-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB C[C@@H](C(=O)NCc1cccc2ccccc12)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 222843808 JDFZUHVZKNFONQ-FQEVSTJZSA-N 474.582 5.103 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)ccc1Cl 222852247 JZRLNISZALEVSJ-INIZCTEOSA-N 451.394 5.013 0 40 JKAB O=C(NCc1ccccn1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223072077 WUGRESPMVFAITL-MUUNZHRXSA-N 498.026 5.234 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 223088126 QTSLWBBRQNKIIB-DLBZAZTESA-N 451.007 5.044 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 223317566 RZNSQQDYIBHZOV-UFHPHHKVSA-N 488.697 5.783 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 223407149 GGEBTMJFIOEVSZ-NRFANRHFSA-N 465.034 5.683 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223435349 YRMBZYNRJKXNAD-WDYNHAJCSA-N 490.632 6.207 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 223663237 VWMXMTKVIHGFKP-HSZRJFAPSA-N 456.652 5.041 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223685498 CQNHXLFJRNCLDJ-AREMUKBSSA-N 450.667 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 223707248 NUSBBXRUUFAZRE-RXFWQSSRSA-N 481.011 5.576 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2)cc1 223772059 IDTBSOGCFHXTIH-FTJBHMTQSA-N 470.598 5.457 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 223780396 YTMNIEQVINAYJF-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223832680 ROLPBXKTWFGGGE-LJQANCHMSA-N 459.055 5.607 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 223852034 AIOROLWUKVHUIP-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 223854912 TXAWCDVISAINDL-OAQYLSRUSA-N 453.385 5.399 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 223865841 TVDCVYUJUXTATE-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1c1ccc2c(c1)OCO2 224006248 WYDKRLNLDXJNMG-BJKOFHAPSA-N 474.973 5.432 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(CC)cc1 224055730 PEXHJNWGXPHNGA-NDEPHWFRSA-N 472.629 5.103 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](CC)c1ccc(OC)c(C)c1)S(=O)(=O)c1ccc(C)cc1 224074758 ULTWUBNUVPWRBS-VWLOTQADSA-N 494.657 5.337 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4cc(C)cc(C)c4)c3)ccc2s1 224200589 PEEMNQZOMDNQAU-UHFFFAOYSA-N 475.566 6.145 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224273744 NDBCCAMGJIGUOZ-PMERELPUSA-N 482.668 6.383 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 224284750 FZEQVWKFPGPNBV-XMMPIXPASA-N 473.082 5.748 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(OC)c2)c1 224541520 BPJWOGZWIIYDKJ-RPBOFIJWSA-N 456.571 5.067 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccccc1C(C)C 224563085 SBSHYYJDTOZMEJ-UHFFFAOYSA-N 472.412 7.025 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 224632203 XYZKSBNLZXZNRB-QHCPKHFHSA-N 461.071 5.461 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 224667802 TXZMLYHBMHKMIJ-DEOSSOPVSA-N 475.098 5.770 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 224669384 YEKMDDOZKWOYDG-KRWDZBQOSA-N 463.018 5.188 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 224906455 WNVBUPNBFFVGAR-GOSISDBHSA-N 461.433 5.792 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 224919080 GHQUYHHTUUUHAR-NDEPHWFRSA-N 489.059 5.972 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)c(Cl)c2)cc1 224965717 QKQDILYAOZDNBP-UHFFFAOYSA-N 484.021 5.692 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 225100144 MTCSRJZJCMHVKT-VWLOTQADSA-N 487.109 6.138 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 225127761 QMFGIWITEZEHRH-GOSISDBHSA-N 493.500 6.093 0 40 JKAB O=C(Nc1nnc(S(=O)(=O)Nc2cccc3ccccc23)s1)c1ccc(Cl)cc1Cl 225278912 NJECBSCQJIVLDJ-UHFFFAOYSA-N 479.370 5.051 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 225287842 RDXYHTQGUTVERO-MUUNZHRXSA-N 486.656 5.745 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 225343703 IREZVSUXLBPOEV-NDEPHWFRSA-N 488.697 6.034 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1 225421640 WKRMXOVZTWQVJG-ULURBUQBSA-N 482.605 5.742 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccccc3)no2)n1Cc1ccc(Cl)cc1 225533523 ULXJAPZSRDXFHF-UHFFFAOYSA-N 460.946 5.441 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 225558511 IFSHBTIFKNNGTE-XXBNENTESA-N 461.071 5.853 0 40 JKAB Cc1cccc(C2(C(=O)Nc3ccc(OCCN4C[C@@H](C)C[C@@H](C)C4)cc3)CCOCC2)c1 225566832 KDAXQYSTUFIOLS-ZRZAMGCNSA-N 450.623 5.039 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc(C)c1C)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225760152 AVPRDZSZNIUATL-MUUNZHRXSA-N 486.656 5.403 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(N2CCCCC2)cc(N2CCCC2)n1 225920344 HYIDQJZDQOYBPT-UHFFFAOYSA-N 497.068 5.467 0 40 JKAB Cc1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225988988 RYRGPOKUFMJAOU-UHFFFAOYSA-N 472.102 6.007 0 40 JKAB CCOc1cc(C(=O)OC)cc(I)c1OCc1cccc2ccccc12 226325281 IKTOLLLIGDVORY-UHFFFAOYSA-N 462.283 5.209 0 40 JKAB COc1ccccc1C(=O)N1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)C1 257257750 KQXOIXFBUGFKGQ-MUUNZHRXSA-N 499.051 5.361 0 40 JKAB CCc1cc(Br)ccc1NC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408640180 HNUTZNLANPBXQM-GFCCVEGCSA-N 456.167 5.310 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408642361 OFSCJBXEEQWYEE-MRXNPFEDSA-N 455.341 6.086 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 408664593 CKYZDFDMOOBTJK-UHFFFAOYSA-N 484.902 5.384 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 408667673 CEUFGQUOOGHDMH-UHFFFAOYSA-N 467.352 6.171 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)c1c(C)c(-c2ccc(C)cc2)nc2ccccc12 408673183 ZGUILFSOAWCANW-UHFFFAOYSA-N 454.526 5.713 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1 408694821 MWMTUFSVYULVKJ-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 408695024 NYCXKBOQZXGOBW-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2cccc(Cl)c2)cc1C 408698557 OBDMSXQTNDQTCJ-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408922828 TXAYHRHECWBVMH-UHFFFAOYSA-N 468.884 5.341 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1CCOc1ccc(F)cc1 409052090 GAEWHYHGNVHWSE-HAHDFKILSA-N 483.948 6.173 0 40 JKAB COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccccc1F 409079181 KXPUTPQIOLILHF-STZFKDTASA-N 454.567 5.146 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 409080432 HXSTUEYLYHBFEN-CDORBJOZSA-N 475.544 5.425 0 40 JKAB CCCc1sc2nc(SCc3ccc(Cl)cc3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409109297 BEBWDALDKGBSQV-UHFFFAOYSA-N 469.075 7.216 0 40 JKAB CCCOc1c(Br)cc(CNc2ccc(Oc3ccccc3)cc2)cc1Br 409119123 QRNWLPWWSXAEDD-UHFFFAOYSA-N 491.223 7.405 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409155046 PKYXTLBNVMSCIE-UHFFFAOYSA-N 473.042 6.001 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3F)C2=O)cc1 409173311 IKEHGCJPWTVANO-OEAKJJBVSA-N 492.528 5.088 0 40 JKAB CCCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 409246170 FYGBHGJCMMXJHH-CIAFOILYSA-N 459.398 6.751 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2-c2ccccc2)c1 409340871 BJEGOCZREBRFQY-UHFFFAOYSA-N 486.597 5.539 0 40 JKAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3)C2=O)cc1 409343381 HCOAKLYIMMEMTN-PCLIKHOPSA-N 486.593 6.064 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)c1C 409344832 LAALHJAYZKACGQ-MOSHPQCFSA-N 464.568 5.723 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 409409616 IXKAQYIVGISEIH-UHFFFAOYSA-N 471.022 6.353 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3cccc(OCCCN4CCCCC4)c3)CC2)c(C)c1 585280512 OXKZFJFHOUZBNT-SSEXGKCCSA-N 480.693 5.354 0 40 JKAB CC[C@@H](C(=O)N1CCCCN(CC)C(=O)c2ccccc2OC[C@H]1Cc1ccccc1)c1ccccc1 643561280 ZMLJRTJNIWOGMK-VSGBNLITSA-N 498.667 5.955 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3ccccn3)CC2)C1 643570376 CBTMLCDQXOEYBT-UHFFFAOYSA-N 463.666 5.140 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582357 UWOGIFHRIWNVBQ-RSXGOPAZSA-N 483.052 6.209 0 40 JKAB CCN1CCCCCCCN(C(=O)CC2CCN(C)CC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583445 UUXOUGOOYVKFMW-IAPPQJPRSA-N 497.724 5.363 0 40 JKAB CCCCSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1-c1ccccc1OC 1889296632 JTMHOLQSRNFSGI-UHFFFAOYSA-N 483.684 6.122 0 40 JKAB Cc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c2C(N)=O)cc1 651021 MQUJUADCXBCECM-UHFFFAOYSA-N 481.577 6.500 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 728189 FIBRBZUOWCXLHO-UHFFFAOYSA-N 469.342 6.078 0 40 JKAB aggregator O=C(Nc1cc(NC(=O)c2cc(Br)ccc2Cl)ccc1Cl)c1ccccc1 834953 ZUFZJILTHPHWAZ-UHFFFAOYSA-N 464.146 6.261 0 40 JKAB CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1-c1ccccc1 873936 BZSLMERMJVQUSL-UHFFFAOYSA-N 461.566 5.447 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NCCc3ccccc3)cc2c1 884039 DQCVPKDKGTUCBI-UHFFFAOYSA-N 485.653 5.219 0 40 JKAB Cc1ccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1 920137 CPUHKAKVJGOVHQ-UHFFFAOYSA-N 461.465 5.320 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(Br)c2)n2nc(-c3cccnc3)nc2N1 940801 VBKGJXNDNYTSNJ-OAQYLSRUSA-N 487.361 5.030 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)sc2c1CC[C@H](C)C2 996562 FGMGRSQIYTZZBH-AWEZNQCLSA-N 460.555 6.028 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2 1333756 ACQIHFCRUDASLI-VWLOTQADSA-N 497.016 5.506 0 40 JKAB COc1ccccc1NC(=O)N(CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1371304 BOYIIPAHEXJEKM-UHFFFAOYSA-N 455.558 5.430 0 40 JKAB COc1cccc(/C=C2\CCCC3=C2N=C2SC=C(c4ccccc4)N2[C@@H]3c2cccc(OC)c2)c1 1798851 UIYUUGLUYQHBRR-WPIIXXKQSA-N 492.644 7.684 0 40 JKAB CC(C)[C@@H]1Cc2c(sc3nc(SCc4ccccc4)n(CCc4ccccc4)c(=O)c23)CO1 1834796 GQQXQGZZHAMIKA-QFIPXVFZSA-N 476.667 6.090 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 1864026 CBYKVADEKQVQDN-VGOFMYFVSA-N 497.422 7.204 0 40 JKAB CCC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 2123685 QPZDTKKDUPVARU-NRFANRHFSA-N 461.514 5.043 0 40 JKAB biogenic Cc1cccc(-n2c(SCc3ccc(Br)cc3)nc3sc4c(c3c2=O)CCCC4)c1 2143368 AYIMLLLUSLMBQC-UHFFFAOYSA-N 497.483 6.689 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2ccc(C)cc2)cc1 2253378 HQHKAFYHEFCHLA-LOSJGSFVSA-N 468.582 5.499 0 40 JKAB CCCCOC(=O)c1ccc(N[C@H](c2ccc(C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 2285916 NQAOKXRFZPPGOZ-MUUNZHRXSA-N 483.612 5.951 0 40 JKAB CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccc(Br)cc3)cc12 2320729 IMHGMYVRCAGIDJ-UHFFFAOYSA-N 482.124 5.662 0 40 JKAB biogenic COc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3sc4c(c23)CCCC4)cc1 2336984 DPFAUSPMVIOBIK-UHFFFAOYSA-N 461.612 5.977 0 40 JKAB CCCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 2355976 KNDPUNVNWGZCOM-UHFFFAOYSA-N 490.585 5.440 0 40 JKAB CC(C)(C)c1cc(-c2nnc(S)n2-c2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1 2381251 GVLLQNNXEVWJRZ-UHFFFAOYSA-N 458.418 6.072 0 40 JKAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(Oc5ccccc5)cc4)ncnc32)cc1 2446870 XREWAHBWYCOFOY-UHFFFAOYSA-N 467.554 5.647 0 40 JKAB COc1cc(C(C)=O)ccc1COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1OC 2648192 INLKNBFHLQKXHM-DEOSSOPVSA-N 459.542 5.293 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 2704265 OUDFANFSNAEOQP-QHCPKHFHSA-N 479.891 5.435 0 40 JKAB Cc1ccc(CSc2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1 2721785 MDLAZXJSHCWILT-UHFFFAOYSA-N 462.017 6.490 0 40 JKAB Cc1c(-c2ccc(Cl)c(Cl)c2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)c(Cl)c1 2733320 BLYSQQYXISIHLI-UHFFFAOYSA-N 482.625 8.782 0 40 JKAB CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CC[C@H](CC)C2 2738458 RXZMWPDLJTXZLV-INIZCTEOSA-N 461.583 6.316 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc(C)c1-c1cccc(Cl)c1 2739507 NDSVKSINKBJGAV-UHFFFAOYSA-N 495.931 6.416 0 40 JKAB O=C(Nc1ccccc1)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 3055200 XZJSBHKQYNFSJS-QGZVFWFLSA-N 467.809 5.644 0 40 JKAB S=C1N2N=C(c3ccccc3)SC2=N[C@@H](c2ccc(Cl)cc2Cl)N1c1ccccc1 3067657 XQFAXUWELSHWOI-LJQANCHMSA-N 469.422 6.564 0 40 JKAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cc(Br)ccc1Cl 3221119 KYPJUJHDHBNWMM-UHFFFAOYSA-N 462.800 5.370 0 40 JKAB O=C(Nc1cccc(Cl)c1)C(=Cc1ccccc1OC(F)F)C(=O)Nc1cccc(Cl)c1 3252629 VPJYWGBVJFTRJR-UHFFFAOYSA-N 477.294 6.256 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 3257236 CULXGEPRFPCUGK-UHFFFAOYSA-N 481.339 5.345 0 40 JKAB Cc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2C(C)C)cc1 3270191 NOFLMHCDLDJPTB-UHFFFAOYSA-N 468.453 7.965 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](OC(=O)c2ccccc2F)c2ccccc2)sc2c1CC[C@H](C)C2 3282306 SKEMLJVGPYWMSW-HJPURHCSSA-N 495.572 5.726 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc(-c3ccccc3)n2Cc2ccco2)c2ccccc2)c1 3284569 PAWDLDYBHYQTIE-SANMLTNESA-N 494.620 6.675 0 40 JKAB COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1 3330389 JHCPZAVDZTXOPA-MDWZMJQESA-N 467.905 5.345 0 40 JKAB O=C(Nc1ccccc1Nc1cc(-c2cccc(Cl)c2)nn1-c1ccccc1)C(F)(F)F 3335965 UQRIQBRGCQVFMZ-UHFFFAOYSA-N 456.855 6.437 0 40 JKAB Cc1ccc(-n2c(Sc3ncnc4sc5c(c34)CC[C@H](C)C5)nnc2-c2ccccc2)cc1C 3341403 IWETWRNQOOHFPT-INIZCTEOSA-N 483.666 6.832 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)NCc1ccc(F)cc1 3408596 HYPMIRWBEXQKNO-UHFFFAOYSA-N 466.969 5.194 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C(C)C)cc1 3429251 KYRYEWCFWLZKAQ-UHFFFAOYSA-N 471.582 5.443 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)n1-c1ccccc1 3433603 NIRJKAMMIMJEBF-WZONZLPQSA-N 458.587 5.510 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OCCOc1ccccc1Cl 3439151 CVZCWDAOSQGLQS-UHFFFAOYSA-N 455.894 5.178 0 40 JKAB aggregator COc1ccc(CCNC(=O)CSc2cn(Cc3ccccc3Cl)c3ccccc23)cc1OC 3582058 YVEMKZYRUKXBMR-UHFFFAOYSA-N 495.044 5.811 0 40 JKAB Cc1cccc(-c2nnc3sc(-c4ccc(-c5sc6nc(C)cc(C)c6c5N)o4)nn23)c1 6151075 BJDYIWBZGDKOEI-UHFFFAOYSA-N 458.572 5.897 0 40 JKAB CCn1c(CNc2cc(Cl)ccc2Cl)nnc1S[C@H](C)C(=O)Nc1ccc(C(C)=O)cc1 6878541 BAFNEUDKOIFXSS-CQSZACIVSA-N 492.432 5.539 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2OC)cc1 6924985 GJLWAMOELXFABW-XUZZJYLKSA-N 465.347 5.709 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(-c3ccccc3)cc2)c(OC)c1 8431605 PWWGLDBCUVMEDY-POURPWNDSA-N 462.549 6.613 0 40 JKAB Cc1cc(C)cc(OCCCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 8756070 CGGNBELVMAAEFJ-JOCHJYFZSA-N 471.576 6.172 0 40 JKAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3cccc(Cl)c3)c2c1 8756835 OLQYAZFWVGAPLM-UHFFFAOYSA-N 461.949 5.223 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)N(c4cccc5ccccc45)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789649 HVRUBFASNCJQDB-GOXGLGGOSA-N 485.587 6.713 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1F)c1ccccc1Cl 8810397 DHKSOMOHTRJAQT-UHFFFAOYSA-N 472.847 5.551 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1F)c1ccc(F)cc1 8810847 DBOVMTSWJJFTMF-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)ccc3o2)c1 8835436 QKHFRMQXXJMSSQ-UHFFFAOYSA-N 485.996 7.045 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2cc(C)cc(C)c2O)n[nH]1 8845571 VWWXBCIOYAGXJT-UHFFFAOYSA-N 475.570 5.865 0 40 JKAB COc1c(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc2ccccc2c1Br 8899527 CJOQDWMTUIFVTQ-UHFFFAOYSA-N 487.353 6.980 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H](CCCC)NC(=O)OCc3ccccc3)ccc12 9034147 GKZLTABCEXZHSJ-QHCPKHFHSA-N 465.546 5.526 0 40 JKAB biogenic CCOc1ccccc1Oc1coc2cc(OCC(=O)Nc3cccc(C(C)=O)c3)ccc2c1=O 9050683 TUJYXYKVURMTCI-UHFFFAOYSA-N 473.481 5.204 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1cc(Cl)ccc1Cl 9059054 XVNXPCQHKWFIRF-UHFFFAOYSA-N 467.381 6.243 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2cccs2)sc2c1CC[C@@H](C(C)(C)CC)C2 9129207 PCCJTURSEPXSLN-CYBMUJFWSA-N 464.678 5.654 0 40 JKAB C/C(=C\c1ccccc1)[C@@]1(C(=O)Nc2ccccc2C)CC(=O)N1c1ccc(Br)cc1 9129945 RXINDDHDKUIJSZ-IWCMWKPHSA-N 475.386 5.975 0 40 JKAB CC1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 9192389 QHLZOLPSJGBTLZ-WZYRSQIMSA-N 496.529 5.409 0 40 JKAB COC(=O)CSc1nc(SC)nc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 9209479 HULISAXHNIMXMF-UHFFFAOYSA-N 487.628 5.338 0 40 JKAB Cc1cc(O)c(-c2[nH]nc3c2[C@@H](c2cccc(Oc4ccccc4)c2)N(CCO)C3=O)cc1Cl 9243108 WCZVPZXHZVGQAN-RUZDIDTESA-N 475.932 5.074 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)N[C@@H]1CCCc2ccccc21 9284550 GZCZVTQQDQIFQF-JOCHJYFZSA-N 479.005 5.526 0 40 JKAB Cn1cc([C@H]2c3ccccc3C(=O)N2CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21 9289186 VTTCPXBHAJOTPD-XMMPIXPASA-N 463.459 5.381 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccc(C)cc2)cc1 9307184 RBBCAUQBVYTBSV-UHFFFAOYSA-N 472.614 5.907 0 40 JKAB CSc1nc(N2CCCC[C@H]2C)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 9309341 HUQUPUQOQNVNGY-OAHLLOKOSA-N 470.708 6.390 0 40 JKAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(Cl)cc1Cl 9328575 LIRPQFQJZIXSMX-LLVKDONJSA-N 456.424 5.484 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9336665 QBMFPILPHGROBR-GOSISDBHSA-N 495.655 5.390 0 40 JKAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccccc2)CSC3)cc(OCC)c1OCC 9363813 HWGMDNPMPZAIFB-UHFFFAOYSA-N 453.564 5.068 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2 9391359 CBDVBEQRLAAESX-KQJRQYMHSA-N 489.656 6.042 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1c(C(=O)Nc2ccc(Cl)cc2)oc2ccccc12 9414121 FPDVAWBYHPAVLL-UHFFFAOYSA-N 455.297 6.253 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2ncnc3sccc23)cc1 9491282 QVANUGKSXXOPDK-OAQYLSRUSA-N 460.584 5.170 0 40 JKAB Fc1cccc(-c2nnc([C@@H](Nc3ccc(Br)cc3)c3ccc(Cl)cc3)o2)c1 9561410 IVZDVHIXQVCAPD-IBGZPJMESA-N 458.718 6.493 0 40 JKAB Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2cccc(Cl)c2Cl)nn1 9578116 MQMXAFWBJDOBEB-UHFFFAOYSA-N 493.466 6.675 0 40 JKAB CCOc1ccccc1NC(=O)CSc1ccc(-c2sc(-c3ccc(F)cc3)nc2C)nn1 9578161 CTYZPFFLTQMACE-UHFFFAOYSA-N 480.590 5.844 0 40 JKAB COc1ccccc1[C@H]1CC(c2ccccc2)=NN1C1=NC(=O)[C@H](CC(=O)Nc2cccc(C)c2)S1 9597360 GICCECBKNHBBSX-NOZRDPDXSA-N 498.608 5.182 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cccnc1 9633242 DUBMJGJWANKTLF-UHFFFAOYSA-N 451.555 5.522 0 40 JKAB CC(=O)Nc1cc(-c2csc(C)n2)ccc1OCC(=O)Nc1ccccc1Oc1ccccc1 9663207 AGZBVBMHPVLXHH-UHFFFAOYSA-N 473.554 5.887 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C(=O)NC2CC2)c2ccccc2)n1-c1ccccc1 9670466 QGLBBZQFZUQEDE-HSZRJFAPSA-N 456.571 5.055 0 40 JKAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 9763366 DUETXFWVGVYZEG-XMMPIXPASA-N 491.975 5.495 0 40 JKAB CCCCN1C(=O)[C@](O)(CC(=O)c2cccc3ccccc23)c2cc(Br)ccc21 9908314 QKUBSOYCIIXPKI-DEOSSOPVSA-N 452.348 5.210 0 40 JKAB COc1ccc(CC(=O)n2nc(NCc3ccccc3Cl)nc2NCc2ccccc2Cl)cc1 9948567 ZZJXZNYCTNKUJD-UHFFFAOYSA-N 496.398 5.701 0 40 JKAB COc1ccc(/C=C/C(=O)NCCSCc2c(Cl)cccc2Cl)c(OC)c1OC 9973433 NUBOVBKOQKNGMC-CSKARUKUSA-N 456.391 5.082 0 40 JKAB COc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C)c(Cl)ccc3s2)c1OC 10187714 GRMGPUFFVBKDRI-UHFFFAOYSA-N 453.951 5.517 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1 10314422 BOZQVPAQEZNEFX-UHFFFAOYSA-N 466.559 5.005 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)CCS(=O)(=O)c4ccc(Cl)cc4)n3)oc12 10750565 GCQLMXCLGAMLKV-UHFFFAOYSA-N 490.990 5.411 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)sc(C)c1C 11907891 XCRRYVWSSBYVJQ-UHFFFAOYSA-N 468.604 5.085 0 40 JKAB Cc1c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 12274473 GEVCYXJTIKLLPC-UHFFFAOYSA-N 497.864 6.308 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc3c4ccccc4nc(-c4ccc(C)cc4)n23)c1 12462071 HFBPVGZBKWZBFE-UHFFFAOYSA-N 485.569 5.001 0 40 JKAB Cc1ccccc1CCN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccco1 12476877 LKOHBMRVTPRJDH-SANMLTNESA-N 464.631 5.454 0 40 JKAB Fc1ccc(-c2nnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c3ccccc23)cc1F 12496950 MOBSBMPWDSNVRH-UHFFFAOYSA-N 492.573 6.487 0 40 JKAB Cc1nc(NC(=O)c2cccc(Cl)c2)sc1C(=O)Nc1ccc(Br)cc1 12640240 VZDWJYWSRDTSTK-UHFFFAOYSA-N 450.745 5.372 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(C(C)(C)C)cc1 12648017 LMZZKZDKRQCVTR-UHFFFAOYSA-N 498.668 6.605 0 40 JKAB CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2O)C(=O)[C@H]13 12659661 QHSKZVKGIKBLPT-MQGQEXDRSA-N 491.628 5.407 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3)[C@H](C)Cc3cccs3)CC2)cc1 12763800 ZACKNRJZVBZGBO-JOCHJYFZSA-N 496.698 5.117 0 40 JKAB Brc1cc(COc2ncnc3sccc23)c2c(c1)CO[C@H](c1ccccc1)O2 12783027 MEQCKFPFKFGELC-NRFANRHFSA-N 455.333 5.641 0 40 JKAB O=C(COc1ccc(Oc2ccccn2)cc1)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 12811080 QOHVKNVRPOKXSO-NDEPHWFRSA-N 487.483 5.743 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(-c3cccs3)n2C2CC2)cs1)c1ccc(F)cc1F 12947630 LGZIVIFHKYFTFT-UHFFFAOYSA-N 489.598 6.053 0 40 JKAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1 13041318 HIQJMXAFFMVWLY-UHFFFAOYSA-N 483.612 5.850 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13064647 FOJSPEQPQMDTHB-MHZLTWQESA-N 484.648 5.466 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 13149932 YDIVJXDZHQNSCC-UHFFFAOYSA-N 478.614 5.374 0 40 JKAB Cc1cccc(-c2nnc([C@@H](C)Sc3nnc(COc4ccccc4Cl)n3C3CC3)o2)c1 13164124 KECYAUJLNBIJTC-OAHLLOKOSA-N 467.982 6.057 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495824 WTAREYFJUCLRGN-MUUNZHRXSA-N 492.627 5.067 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cc1c[nH]c2ccccc12 13496653 BSNBXJVPCRECAM-NDEPHWFRSA-N 469.585 5.441 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 13498720 CRQNHUYBYCVIEB-XMMPIXPASA-N 480.657 5.200 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500961 GDPKUWFMWYBBRM-VWLOTQADSA-N 490.677 5.933 0 40 JKAB O=C(Nc1ccc(-n2cc(Cl)cn2)cc1)c1cc2nccc(-c3cc(Cl)cc(Cl)c3)n2n1 13643914 UNRSCZABKFAPRJ-UHFFFAOYSA-N 483.746 5.795 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(OCc2ccccc2Cl)cc1 13687789 XKZRTYGGMLCRSG-UHFFFAOYSA-N 499.032 5.736 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1C 13980841 NZMIZXSBMXNMOF-UHFFFAOYSA-N 456.567 6.024 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(OC(C)C)c4)cc3n2)cc1 14270926 JSHNFNBTVFTDHR-UHFFFAOYSA-N 473.602 5.205 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=O)COc4ccc(C5CCCCC5)cc4)ccc3Cl)nc2c1 14277811 AOHGPKPBEKVLOA-UHFFFAOYSA-N 474.988 7.522 0 40 JKAB COc1ccc([C@@H]2CCCN2C(=O)C2CCC(C(=O)N3CCC[C@H]3c3ccc(OC)cc3)CC2)cc1 15534997 MVEBHGIOJTWLQA-WUGFHMLASA-N 490.644 5.537 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(C(=O)c4ccc(OC)c(OC)c4)c(C)c3c2)cc1OC 15729533 GUCBCASEECLMRZ-UHFFFAOYSA-N 475.497 5.259 0 40 JKAB biogenic O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1)CCC2 16045098 BGJXUQSQBMUKKG-VKXNWWILSA-N 481.392 6.682 0 40 JKAB O=C(CSc1nc2ccccc2nc1-c1ccccc1)Nc1ccccc1C(=O)c1ccccc1 16492076 NUZGKCJJOJPPNC-UHFFFAOYSA-N 475.573 6.259 0 40 JKAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc(Cl)c1OCc1ccc(F)cc1 16605801 JEKIYJZNSPWFMJ-WXIHSGNDSA-N 458.017 6.905 0 40 JKAB Cc1c(N2C(=O)[C@@H](C)S[C@@H]2c2ccc(OCc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 17197875 KSXOBQBTQJZIQW-PIIWDFAUSA-N 485.609 5.231 0 40 JKAB CCCC[C@@H](C(=O)Nc1ccccc1Cl)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18190212 XOTFFIWDOBKWQA-HGKBCKHUSA-N 499.010 5.730 0 40 JKAB CC1(C)C[C@H](NC(=O)Nc2ccc(F)c(F)c2)C[C@@](C)(CNC(=O)Nc2ccc(F)c(F)c2)C1 19075176 SGINSIHQRSVHST-UPCLLVRISA-N 480.506 5.771 0 40 JKAB COc1ccc([C@@H](CNC(=O)CSc2ccc(C(F)(F)F)cn2)c2c[nH]c3ccccc23)cc1 19193393 XTWBFGJYSKJMJY-HXUWFJFHSA-N 485.531 5.631 0 40 JKAB CCOC(=O)c1ccc(NC(=O)N[C@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)cc1 20168961 PUWYRMQKEFFTNM-OAQYLSRUSA-N 476.920 5.478 0 40 JKAB CCOc1ccc(-c2nc(SCC(=O)Nc3nccs3)c(-c3ccc(OC)c(OC)c3)[nH]2)cc1 20182383 OSCUQHYHHKVHLR-UHFFFAOYSA-N 496.614 5.347 0 40 JKAB CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1OCC 20460395 PYXBRXDFRJCARW-UHFFFAOYSA-N 496.629 5.473 0 40 JKAB CCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3cccc(Cl)c3)nc2s1 20583287 IVHRGOUOCIFLTF-UHFFFAOYSA-N 471.007 5.302 0 40 JKAB CCCOc1ccc([C@H]2C(C(=O)OCC)=C(c3ccccc3)Nc3nc4ccccc4n32)cc1OC 20633430 ZLDCBCAHNUATDR-MHZLTWQESA-N 483.568 5.823 0 40 JKAB CCOc1cc([C@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 20970322 JHOGIWHFPFVGRD-VWLOTQADSA-N 470.529 5.077 0 40 JKAB CCOc1cc(CNn2c(CC)n[nH]c2=S)cc(Cl)c1OCc1ccccc1Cl 22110476 WCRGYNWFGCUARZ-UHFFFAOYSA-N 453.395 5.531 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)Cc2ccccc2)cc1 22539197 SOANHIDCQRCIKI-QHCPKHFHSA-N 494.657 5.079 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2cc(C)c(C)cc2C)c(C)c1 22539601 ALKPRBJDIKFLSG-SQHAQQRYSA-N 492.685 5.304 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CCN(Cc1ccccc1)C2 23153735 JIHNTALXYZAABC-UHFFFAOYSA-N 498.604 6.138 0 40 JKAB CCc1ccc(OCc2nnc(SCc3noc(-c4ccco4)n3)n2Cc2ccccc2)cc1 23904916 BRVRKZFVXUDLNW-UHFFFAOYSA-N 473.558 5.403 0 40 JKAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCC[C@H](C(=O)Nc4ccccc4)C3)cc12 24868664 JDCAFOSBLIQBED-IBGZPJMESA-N 476.577 5.085 0 40 JKAB CCc1ccc(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1 25390849 RAPVVXYMOKGWIZ-UHFFFAOYSA-N 452.048 7.432 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N(C)Cc4c(F)cccc4Cl)c23)C1 25765005 WRIVOTOMZRZTMW-OAHLLOKOSA-N 475.033 5.077 0 40 JKAB Cc1ccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Sc2ccc(C)cc2)cc1 28402979 UETHQWALYRYCLZ-UHFFFAOYSA-N 475.614 6.928 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)c(Cl)c2)cc1 30756831 RBZRIOFZFHWSNL-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB COc1cc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2OC)c(OC)cc1Cl 32674313 JEORLGZGODLASD-UHFFFAOYSA-N 477.948 5.530 0 40 JKAB O=C(O)c1cccc(S(=O)(=O)NC[C@@H](c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)c1 33048036 RGVFMGUEEJXJHU-VWLOTQADSA-N 496.588 5.644 0 40 JKAB N#CCn1cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)C(=S)N=C2O)c2ccccc21 33657933 UJIJBONZGYMXNZ-OQLLNIDSSA-N 455.326 5.143 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OCC 33685935 VNWZEVZOGGLXCR-ODLFYWEKSA-N 452.359 6.027 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)cc2)C1=O)N1CCc2ccccc2C1 33688229 ZERPNOLLUSOYRA-JLPGSUDCSA-N 486.618 5.459 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)ccc3o2)cc1Cl 34719897 UDDCNRCZKRNIJK-UHFFFAOYSA-N 472.928 7.286 0 40 JKAB Cc1ccc(OC(F)F)c(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@@H](C)[C@@H]2C)c1 35459506 PNBXZCAIGSODJH-LLGFUMIMSA-N 486.584 6.279 0 40 JKAB Cc1ccc(C(=O)Nc2sc3n/c(=N\C(=O)c4ccccc4)sn3c2-c2ccccc2)cc1 35681833 DJUGXSMUKHTBBD-SOYKGTTHSA-N 470.579 5.426 0 40 JKAB O=C1N[C@@H](c2ccc(-c3cc(Cl)ccc3Cl)o2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 36056661 YNUDWGNMYMRHDI-BBTUJRGHSA-N 499.272 5.357 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CCN(Cc2ccc(Cl)cc2)CC1 39773184 OLSMKKTWGPCSGV-UHFFFAOYSA-N 454.014 5.207 0 40 JKAB Cc1nc(Nc2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc2)cc(-n2cccn2)n1 42380448 LRMRSVPTBMIAKU-UHFFFAOYSA-N 485.935 5.583 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 44900871 BYZZHXSOZCHOFY-RUZDIDTESA-N 466.603 5.201 0 40 JKAB COc1ccccc1N([C@@H](C)C(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1cccs1 49581231 SPXZLZCNOGHKKS-IBGZPJMESA-N 492.622 5.646 0 40 JKAB CC(=O)O[C@H]1CC(=O)[C@H](C)[C@@](C)(/C=C/C(C)=C/Cc2c(O)c(Cl)c(C)c(C=O)c2O)[C@@H]1C 49600281 ACSLMZYXJATICN-IRMIYARYSA-N 462.970 5.100 0 40 JKAB biogenic,in-vitro COc1ccc(Cn2nnnc2[C@@H](c2ccc(Cl)cc2)N2CC=C(c3ccc(F)cc3)CC2)cc1 57613864 GKYUZBOHIOAHLK-AREMUKBSSA-N 489.982 5.401 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(F)cc2)C(=O)N1c1ccc(Cl)c(Cl)c1 59418228 HJKAQNRWMUEFEG-SRZZPIQSSA-N 474.340 6.952 0 40 JKAB CCN1c2ccc(C(=O)Nc3ccc(Br)c(C)c3)cc2-c2ccccc2S1(=O)=O 65315066 BCCTUKRBJUXHMV-UHFFFAOYSA-N 471.376 5.205 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCCOC(C)C)c(C)c1 67240046 OFMUMBXTPGKUTP-UHFFFAOYSA-N 493.629 5.614 0 40 JKAB O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)c1ccc(C(F)(F)F)cc1 67870795 HHKWFISFVBRPEW-OHSXHVKISA-N 499.621 5.100 0 40 JKAB biogenic,in-vitro Cc1cccc([C@](C)(O)c2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C 82048775 JDQAHNCWMFJBCD-HKBQPEDESA-N 458.605 6.596 0 40 JKAB Cc1ncc(CN(C)Cc2ccccc2)c2cc(-c3cc(=O)oc4cc5c(cc34)OCO5)oc12 95476359 NNQZPRIBVDLLQU-UHFFFAOYSA-N 454.482 5.270 0 40 JKAB CC[C@@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O 100196218 SIEKDDPHAWVLRJ-MGONOCMRSA-N 498.918 5.611 0 40 JKAB CCOC(=O)c1ccc(NC(=O)NC2C[C@H]3CC[C@H](C2)N3C(=S)Nc2ccc(Cl)cc2)cc1 100433953 ZIYVAXAKTBYEDQ-NHCUHLMSSA-N 487.025 5.031 0 40 JKAB CCn1c(-c2ccc(OC(=O)c3ccccc3)cc2)cs/c1=N/S(=O)(=O)c1ccc(C)cc1 100975432 CHIQAXSXUBCNNM-OCEACIFDSA-N 478.595 5.054 0 40 JKAB Cc1cc(C)c(O)c(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)c1 108423495 KSNCKWNDBLXQLD-UHFFFAOYSA-N 480.568 5.589 0 40 JKAB CCOC(=O)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCC(=O)OC)C1 118929209 SZSXCMIZILMGEE-QAJUSHAPSA-N 460.655 5.593 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc5c(cc4c3N)C[C@H](C(C)(C)C)CC5)CC2)cc1 215758975 TYCIUMPAYUAPJH-HXUWFJFHSA-N 490.673 5.195 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 222750518 WKUCBZUHTFMBAP-JOCHJYFZSA-N 493.475 6.002 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 222782623 XKRNZUUOUDOGAW-XMMPIXPASA-N 491.503 6.556 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 222797476 LOQKUJDLOFEPJJ-NRFANRHFSA-N 485.452 5.698 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222970182 RFVXRTMHLJOOPB-GOSISDBHSA-N 479.448 5.793 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 222982010 USQWVXYZDMSSHS-CQSZACIVSA-N 471.812 5.358 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 223183077 NHQADNJVMUWAGZ-QGZVFWFLSA-N 451.007 5.046 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1C(C)C 223277746 AMSWIQCXAVXZLX-HXUWFJFHSA-N 498.620 5.339 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)NCc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 223288872 RUCOSJFMWCJFMB-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223351865 NBSADGJLNIJRPB-NRFANRHFSA-N 475.029 5.012 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223435161 CVMQMVZUDOTZSE-BJKOFHAPSA-N 476.005 5.102 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223498283 FSXPVSBRTIOCNX-DEOSSOPVSA-N 487.402 5.451 0 40 JKAB CCCC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223814414 KGPNTTVIJTUHEC-GCJKJVERSA-N 459.428 5.104 0 40 JKAB C[C@@H]1CCCN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)cn2)C1 224022693 LOGFQBMMAOPHDI-GOSISDBHSA-N 459.059 5.006 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224178435 HTALEURBIFSLTO-IBGZPJMESA-N 491.495 5.180 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 224209349 QGCPKKBYHPBCNF-QGZVFWFLSA-N 467.462 5.416 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Br)c2)cc1 224211534 QFOCOMOXGYDQKE-RPWUZVMVSA-N 489.442 6.120 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)cc1 224255090 SKJUUCMTQWAJGS-DQEYMECFSA-N 469.566 5.614 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 224348660 HUPPAGTXZJRJLS-DQEYMECFSA-N 469.566 5.779 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1COCc1ccccc1 224358011 NYJORVSCCVEZPY-UHFFFAOYSA-N 484.518 5.393 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 224368981 XSAOTVSGPUXNHX-VWLOTQADSA-N 466.984 5.188 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1 224379163 NPQRIUIKIFBDKF-CLJLJLNGSA-N 453.615 5.627 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 224383297 NRGLMJLRRBMKEY-IBGZPJMESA-N 485.455 6.269 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224780614 YIRCKVDHUQQXFQ-FQEVSTJZSA-N 485.068 5.883 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1 224876106 BOOMJMPIDSMIJL-DHIUTWEWSA-N 453.011 5.924 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224902046 LJXDANYAOOQZTO-GOSISDBHSA-N 477.432 5.547 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)ccc1F 224908022 REEFFPTYEVANOC-BJKOFHAPSA-N 472.545 5.195 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224920004 QPMMWXMVBMTDKG-LJQANCHMSA-N 475.460 6.101 0 40 JKAB Cc1ccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224925314 BGLDUWYSEHNYDV-SFHVURJKSA-N 461.433 5.711 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 224957077 WASGPAAKLUGRGX-UHFFFAOYSA-N 481.593 5.035 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 225016261 GKGBVSSTVCDHRF-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)N[C@H](C)CC)c(Br)c1 225039210 XNNVFJDKKUQKDN-MOPGFXCFSA-N 489.454 5.031 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 225149663 PBNXLRKFMFOFPL-VWLOTQADSA-N 455.042 5.756 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 225249080 XSQBFZMUXSQVSE-SJORKVTESA-N 467.462 5.559 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 225301142 UMEIASHBFFHHJA-HSZRJFAPSA-N 479.448 5.829 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225307972 CBLUKVUPSSFYPL-PMERELPUSA-N 498.667 5.771 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 225314792 MRXJYGMKWOXVPD-MUUNZHRXSA-N 488.697 5.952 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc2ccccc2c1Br)[C@@H](C)C(=O)NC(C)C 225490303 GIFXJHAWZJSANK-IBGZPJMESA-N 497.433 5.231 0 40 JKAB C[C@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCCC2)cc1 225526779 GBOBIXZFTZCLCI-NRFANRHFSA-N 455.042 6.434 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)cc1C 225534868 VKZZMMDOQKZPGO-IZLXSDGUSA-N 495.652 5.490 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 225570711 GGGSLMBDVLURDA-SANMLTNESA-N 472.629 5.057 0 40 JKAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)Nc1cc(Cl)ccc1Oc1ccccc1 225742164 RQUAGSZTHWYJIT-UHFFFAOYSA-N 483.749 5.848 0 40 JKAB CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225796896 ALWYLDFZVZUGPG-UHFFFAOYSA-N 458.992 5.128 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccc(C(C)C)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 225853930 CTWLABUOZFLUMQ-UHFFFAOYSA-N 492.666 6.801 0 40 JKAB Cc1cc(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)ccc1N1CCCC1=O 225869835 KNACNDWFJPFYCM-UHFFFAOYSA-N 456.055 6.007 0 40 JKAB S=C(NCc1ccc(Cl)cc1)Nc1nc(N2CCCCC2)cc(N2Cc3ccccc3C2)n1 225933849 VEJPHSGVXKIFGI-UHFFFAOYSA-N 479.053 5.127 0 40 JKAB COC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCCn3ccnc3)c2)CC1 257202007 AKBVFYBUOWPYPN-UHFFFAOYSA-N 470.013 5.066 0 40 JKAB Cc1nc(-c2ccccc2F)sc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N[C@@H]2Cc1ccccc1 257249415 JIGUKXNZDZOAGT-FJYFZNAYSA-N 475.633 5.614 0 40 JKAB COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)c3cccnc3Oc3ccc(C)nc3)n2)cc1 257266419 MCYRCRMHVVJTKU-DEOSSOPVSA-N 467.529 5.020 0 40 JKAB O=C(Nc1cccc(F)c1)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Cl)ccc21 408573001 BBUSQAWGMDFLMN-UHFFFAOYSA-N 485.302 5.048 0 40 JKAB C[C@@H](NC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Cl)ccc21)c1ccccc1 408579776 OWWDPICHRDCOHW-OAHLLOKOSA-N 495.366 5.148 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)c(Cl)c2)cc1 408584803 VIEWFSJVYGLHGI-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2)cc1 408602203 CONWDACLBLEUIM-UHFFFAOYSA-N 470.594 5.340 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(C)cc3C)cc2)c1 408643796 CBQGBHQWYXHTKM-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)Nc3cccc4ccccc34)c2C)cc1 408664658 CUJQYUNSFUZXAQ-UHFFFAOYSA-N 460.533 6.467 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccccc4)cc3)C(=O)[C@H]2C1 408681931 JTBOQFUNTJEIPI-VWNXMTODSA-N 452.510 5.577 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1 408697453 JKHZRXJPVAULTM-UHFFFAOYSA-N 459.336 6.647 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(SC)c3)cc2)cc1 408704109 XQPIJIKNZCXABT-UHFFFAOYSA-N 458.630 5.208 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCc4ccc(Cl)cc4Cl)sc3c2)cc1 408750976 UVYZOPJZZHZHLX-UHFFFAOYSA-N 459.423 7.456 0 40 JKAB Cc1cccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)c1 408878849 CNDNOPNUNFAUTR-QFEZKATASA-N 472.997 6.888 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)Cc2ccc(Cl)c(Cl)c2)cc1 409002868 BVMSSHINJMTLBG-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 409016564 QHVREZXFWVBZRK-UHFFFAOYSA-N 486.808 6.081 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O 409043040 PHJGZLIZPAQOMS-LPYMAVHISA-N 465.502 5.157 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 409054912 HFSVSJUPHFXREY-HHGOQMMWSA-N 459.589 6.344 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn([C@@H](C)CC)c4ccccc34)C2=O)cc1 409089497 NXBTYZUAYODOSA-QIWJOQEQSA-N 477.586 5.686 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccc(Cl)cc2)c1 409089681 ORPNHYNPGKRNPO-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3CC)nnc2-c2ccccc2)cc1 409102071 URHQITHTVLJUSB-UHFFFAOYSA-N 456.615 6.098 0 40 JKAB Cc1ccccc1NCc1cc(Br)cc(Br)c1OCc1ccccc1F 409110930 AFJGIVXGIYSPON-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1OCc1cccc(Cl)c1 409113573 HLQLLBDGXCPSEC-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 409115534 SAYJIUMLEZOHQX-UHFFFAOYSA-N 450.604 5.338 0 40 JKAB O=C1S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)N1c1ccccc1Cl 409122773 BNKRJGPJJVYHME-FMCGGJTJSA-N 497.378 7.376 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccccc1 409137323 XCVINNIBALIFQP-HNNXBMFYSA-N 479.385 5.050 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)O[C@H](C(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 409181023 YNHPVVFJNZIOCA-NDEPHWFRSA-N 486.951 6.709 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)COC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl 409182081 INGVGEAFMGKOSJ-UHFFFAOYSA-N 490.737 5.587 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC 409240638 LORMWZXPNXFKNG-BUESGFEBSA-N 492.956 5.340 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409249058 GKBYBKNAPFBFHQ-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 409264720 PRQYPVMWMOJJJH-DEOSSOPVSA-N 499.405 5.657 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 409359519 OSFLBXUFMMCNNM-SFHVURJKSA-N 483.852 6.195 0 40 JKAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 409407814 ACSKMLHNGVDDNZ-LJQANCHMSA-N 493.629 5.193 0 40 JKAB Cc1cccnc1CN1CCC[C@]2(C[C@@H](O)[C@H](c3ccccc3)N(Cc3cccc(Cl)c3)C2=O)C1 1615529633 XMCNVXOLZWVEOJ-XQFUHLNNSA-N 490.047 5.160 0 40 JKAB O=C1N(Cc2cccc(Cl)c2)C[C@@H](OCC2CC2)C[C@]12CCCN(Cc1ccc(Cl)cn1)C2 2037879059 LNDKAXCBQGFNDL-AHWVRZQESA-N 488.459 5.198 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(O)cc2)n1-c1cccc(Cl)c1 882765 NPYKRILUFARTDE-UHFFFAOYSA-N 464.978 5.641 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(C)cc2)cc1 898978 QFRUGNCGOYFQJS-UHFFFAOYSA-N 477.611 5.306 0 40 JKAB Cc1cc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2cc1C 924082 YHJRVWJKWTWIAM-UHFFFAOYSA-N 473.019 5.251 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccccc2)cc1 976635 JOBOGMDYZUOVFI-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327387 RPMJEDSVJJYDTA-UHFFFAOYSA-N 475.976 5.775 0 40 JKAB O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)N1c2ccccc2CCc2ccccc21 1329735 PLBPNNIGLFIOAO-UHFFFAOYSA-N 462.578 6.181 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cc1cccs1 1331724 QWHBEBDMXHWURK-VWLOTQADSA-N 478.614 5.578 0 40 JKAB N#C/C(=C/c1ccc(-c2ccccc2Cl)o1)C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 1767398 YHCUCOJYVPOSLO-VBKFSLOCSA-N 480.376 6.846 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21 2060800 HDRRYXIUQYFKBV-MGHXFCRTSA-N 458.355 5.146 0 40 JKAB CCCCCCC(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 2068341 MBUBVWMVHXMTKC-QYVZARNFSA-N 479.576 5.959 0 40 JKAB CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12 2148028 OEIUJEHBIFAQNV-DEOSSOPVSA-N 499.563 5.611 0 40 JKAB biogenic Cc1cc(C)c2nc(N3C(=O)c4oc5ccc(F)cc5c(=O)c4[C@@H]3c3ccccc3)sc2c1 2228493 IUEUJTFGYXTEAA-QFIPXVFZSA-N 456.498 5.908 0 40 JKAB Nc1c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc2n1Cc1ccc(Cl)cc1 2253107 NRPLTRLHPSPNOT-UHFFFAOYSA-N 476.367 5.452 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1)c1ccc2c(c1)OCO2 2254585 ZCXZVTUJJTYDOZ-UHFFFAOYSA-N 452.293 6.920 0 40 JKAB Cc1ccc(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)cc2)cc1 2293786 NVKNUDUKPYKQSH-UHFFFAOYSA-N 464.956 7.255 0 40 JKAB COc1ccc([C@H]2SCC(=O)N2c2ccc(N3C(=O)CS[C@@H]3c3ccc(OC)cc3)cc2)cc1 2293847 HANDNWHGYQXGFV-CLJLJLNGSA-N 492.622 5.261 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C)n2-c2ccc(Cl)cc2)cc1 2357199 JCUILNCZXOGHBC-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2)N2N=CNC2=N3)cc1 2380308 HEWGTDMLVKUYJA-DNQXCXABSA-N 458.974 5.866 0 40 JKAB Cc1oc2cc(OCc3ccc(F)cc3)ccc2c(=O)c1Oc1ccccc1Br 2401274 ADMVYFOWRLFECC-UHFFFAOYSA-N 455.279 6.374 0 40 JKAB biogenic Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1 2444180 GIQHIXHZRKCKNA-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB COC(=O)c1c(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)sc2c1CC[C@H](C)C2 2636971 VKWOXIZCPBHTHR-VIFPVBQESA-N 462.782 5.637 0 40 JKAB Cc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C(C)C)cc1 2661847 HOTJAYJVCQTTAR-QHCPKHFHSA-N 497.517 5.659 0 40 JKAB CCOc1cc(NC(=O)C(c2ccccc2)c2ccccc2)c(OCC)cc1NC(=O)c1ccccc1 2663894 GKTDHGOZWQZSTH-UHFFFAOYSA-N 494.591 6.507 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1F)Nc1ccccc1F 2715920 QPSGADIPWJCZKQ-UHFFFAOYSA-N 463.465 5.141 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(Cl)cc1Cl 2798566 LPCOKMVZJXDMPA-NSHDSACASA-N 472.319 6.589 0 40 JKAB S=C(NCCc1ccccc1)Nc1ccc(NC(=S)NCCc2ccccc2)c(Cl)c1 3231860 NPDRATQWSLQUGZ-UHFFFAOYSA-N 469.079 5.398 0 40 JKAB CCCCc1ccc(-n2c(SCC(=O)N3c4ccccc4C[C@H]3C)nnc2-c2ccc(C)cc2)cc1 3269388 OHFXWHUKGOVKBA-JOCHJYFZSA-N 496.680 6.655 0 40 JKAB O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccccc1C(F)(F)F 3282216 LJUUOASQEVDPSD-UHFFFAOYSA-N 462.474 5.839 0 40 JKAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccccc1C(F)(F)F 3286870 CAYBQCIYPAZVND-UHFFFAOYSA-N 465.431 5.354 0 40 JKAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)c3c(-c4ccccc4)n(C)c4ccccc34)c2C1 3341288 GMOIOSPWUACYOV-FQEVSTJZSA-N 488.587 6.558 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nc4sc(C)c(C)c4c(=O)n3C3CCCC3)[nH]c(=O)c2c1C 3443265 IRCKONQGNJEGHT-CQSZACIVSA-N 486.688 5.958 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)cc1 5946240 XUSSAGWJNKSDHF-UHFFFAOYSA-N 491.638 6.283 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)N[C@H](C)c3ccccc3)C3CCCCC3)cc2c1 6196572 TVGASJLGFOHLBW-LJQANCHMSA-N 463.647 5.697 0 40 JKAB CCOc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc1 8432689 GMZAMBRBCAEFBH-UHFFFAOYSA-N 480.347 6.647 0 40 JKAB O=C(CSc1nc2ccccc2s1)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccc(Cl)cc1 8453263 ZKUZNDPPWJMNOJ-CJFMBICVSA-N 490.053 6.592 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(Cn4cccn4)cc3)n2)cc1Br 8752153 KUZIXVFUFYGYJQ-UHFFFAOYSA-N 469.364 5.078 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(Cl)cc2)CC1=O 8752213 UYXOOIOUTISTMM-GOSISDBHSA-N 461.949 5.298 0 40 JKAB COc1ccc(CN2C[C@@H](c3nc4ccccc4n3Cc3c(F)cccc3Cl)CC2=O)cc1 8786780 YCMGVOAOZJSVMO-SFHVURJKSA-N 463.940 5.402 0 40 JKAB Cc1nnc(SCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)n1Cc1ccccc1 8848608 AMAVFBXWHWPILZ-JOCHJYFZSA-N 466.657 5.024 0 40 JKAB CCn1c(C[S@@](=O)Cc2ccc(Br)cc2)nnc1SCc1ccc(C)cc1 8855294 BMQMOVOITOJWPR-HHHXNRCGSA-N 464.454 5.110 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(c3ccccc3)C(C)C)nc2-c2ccccc2)cc1 8871568 ALDBCAGGRKUCAA-UHFFFAOYSA-N 470.598 5.748 0 40 JKAB O=C(CSc1nc(-c2ccccc2F)n[nH]1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 8965902 UOYCOBXDHZJJTO-MRXNPFEDSA-N 469.592 5.204 0 40 JKAB COc1ccc(Oc2cnc(N)nc2-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O)cc1 8995752 NPLDUZURBBRPOD-UHFFFAOYSA-N 484.339 6.118 0 40 JKAB biogenic O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](Sc1nc(-c2cccs2)n[nH]1)c1ccccc1 9056775 AKRFXIQGIUNSPC-KRWDZBQOSA-N 494.951 6.678 0 40 JKAB Cc1cccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 9191620 VGMHTRSHDUHMQB-HXUWFJFHSA-N 459.977 5.988 0 40 JKAB O=C(Nc1ccccc1C(=O)NC1CCCC1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 9255400 NYIUGOGHSVVZNV-UHFFFAOYSA-N 467.978 5.579 0 40 JKAB O=C(Oc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccco1 9371792 UNIBMVQXYNBIFT-HDLCADABSA-N 495.918 5.549 0 40 JKAB CC1(C)SC(=S)N(Cc2ccc(F)cc2)[C@H]1N(O)C(=O)Nc1cccc(C(F)(F)F)c1 9380720 PDMRMXVRGWJSIR-INIZCTEOSA-N 473.517 5.706 0 40 JKAB COc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)N3CCCC[C@@H]3c3cccnc3)c2N1 9411134 HDENPXMMFKPITC-SJBKTWHCSA-N 485.510 5.314 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1 9426045 IYLIZQSWSMJMEP-UHFFFAOYSA-N 497.682 8.128 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc3c(c2)CCC(=O)N3)n1CCc1ccccc1 9446175 JLHVEJIWDWFPET-UHFFFAOYSA-N 498.608 5.056 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(C4CC4)n3-c3ccccc3)cs2)c1OC 9465297 UEZZEILZNBZERZ-UHFFFAOYSA-N 450.589 5.578 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 9498261 GZWGAKFSTGZLTH-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccc2ncsc2c1 9508099 LELWEEPPHUWLDQ-UHFFFAOYSA-N 473.963 5.011 0 40 JKAB COC(=O)CCSc1nc(N)c2c3c(sc2n1)[C@H](c1ccccc1)S[C@@H](c1ccccc1)C3 9542127 YEDPHKJUGJXULD-NQIIRXRSSA-N 493.679 6.049 0 40 JKAB O=C(CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)OCC(=O)c1ccc(Cl)s1 9587695 KTPGRKBPTZVVGE-UHFFFAOYSA-N 497.044 5.087 0 40 JKAB Cc1cccc(NC2=C[C@H](c3ccc4c(c3)c3ccccc3n4C)N(c3cccc(C)c3)C2=O)c1 9614286 GORWFWBPUBWUIX-SSEXGKCCSA-N 457.577 7.032 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1ccccc1 9633065 FNEGJCBRPRTYJP-MRXNPFEDSA-N 450.514 5.182 0 40 JKAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N4CCC[C@H]4c4ccc5c(c4)OCCO5)o3)cc2C1 9665336 NCWYFZILCJOBEH-YJBOKZPZSA-N 497.642 5.150 0 40 JKAB C[C@H]1C[C@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)c2ccccc2N1C(=O)/C=C/c1ccco1 9678984 IWYBXPPXCULLRF-SPSDGYFKSA-N 480.539 6.645 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccccc2F)cc1 9679178 XWHNCELRFXRXOW-QHCPKHFHSA-N 462.322 6.037 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(-c2ccccc2)cc1 9906456 IVQDBNWZOKTEBF-UHFFFAOYSA-N 450.523 5.684 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1 9910028 ZRFLTDXSZZJXCR-FQEVSTJZSA-N 491.638 5.425 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1)c1cccc(Cl)c1 10313806 CBKPLSSRSMEOOB-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cc(Cl)ccc4C)cc3C[C@@H]2C)cc1 10326716 NCMDUOHBEDTVSM-KRWDZBQOSA-N 454.979 5.349 0 40 JKAB COc1ccc(C)c2sc(N(Cc3ccco3)C(=O)CCCS(=O)(=O)Cc3ccccc3)nc12 10689546 YUMPEYJXUXXSOZ-UHFFFAOYSA-N 498.626 5.135 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3cccs3)CC2)cc1 12267700 TXGGLFYSIHMDGH-RUZDIDTESA-N 482.671 5.178 0 40 JKAB Cn1c(SCC(=O)Nc2ncc(C34CC5CC(CC(C5)C3)C4)s2)nnc1-c1ccccc1 12427818 PFBFMDZILXNOBU-UHFFFAOYSA-N 465.648 5.137 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)Cc1ccsc1 12482603 NMMPJVMPXSORIH-SANMLTNESA-N 499.051 6.302 0 40 JKAB O=C(CSc1nnc(CNc2cccc(Cl)c2)n1CCc1ccccc1)NC1CCCCC1 12496407 NAWCFDWPHYOIBJ-UHFFFAOYSA-N 484.069 5.327 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](NCC1CCCCC1)c1ccccc1 12563672 JBJAFEBEBOZGTO-VWLOTQADSA-N 476.642 6.442 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)nnc1-c1cccnc1 12633405 RYTGXTNZUMBBKB-NRFANRHFSA-N 483.641 5.557 0 40 JKAB CCN(CC)Cc1nc(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)c2c(C)c(C)sc2n1 12647848 LQJFJQIRVLTWIV-INIZCTEOSA-N 458.653 5.278 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)CN(C)CC(=O)Nc3c(Cl)cccc3Cl)n2)c1 12757054 QIHVSZOQWBICCK-UHFFFAOYSA-N 477.417 5.243 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)NC[C@H](c3cccs3)N3CCCC3)cccc2c1=O 12784894 KAQYDXCPOZRQLR-JOCHJYFZSA-N 458.583 5.397 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2OC)cc1 13025537 UJHDOKSRTPKRLB-RUZDIDTESA-N 462.546 5.134 0 40 JKAB O=C(Nc1ccc(-c2nccs2)cc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13100981 RYFGMJVJYOTMEM-UHFFFAOYSA-N 466.916 5.732 0 40 JKAB Clc1ccc(-c2nnc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)o2)cc1 13145724 AZUFVQIHZLWKGT-UHFFFAOYSA-N 472.401 6.709 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 13497921 VVKPOGQEZLMZAR-RUZDIDTESA-N 466.603 5.111 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13499004 FVIVFHJYOHHRBG-HSZRJFAPSA-N 450.631 5.028 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500270 MPADKRSHEXLXOJ-HSZRJFAPSA-N 494.665 5.129 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500953 HDWKAWWMADSSRS-QHCPKHFHSA-N 488.617 5.069 0 40 JKAB COc1cccc2c1O[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)N1N=C(c3ccccc3)C[C@@H]21 13550725 BWXAQUCAVYHIDG-BHBYDHKZSA-N 496.994 7.170 0 40 JKAB CN(C(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 13676466 ZDJPJHWWJSFNPU-UHFFFAOYSA-N 456.567 5.359 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c(Br)c1 13683912 RKNGMFDFOQRIBD-GOSISDBHSA-N 495.417 6.081 0 40 JKAB Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c(Cl)c1 13769483 GKPXHTNCJAMYEG-WMZHIEFXSA-N 473.743 6.618 0 40 JKAB Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13950311 NCOKFDZPXSVGTB-UHFFFAOYSA-N 463.021 5.741 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc2Cl)cc1C 14154093 HIGKMSXMJRMXGH-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccccc3OCc3ccc(F)cc3)n2)cc1 14169281 RYHCCJGJPKEUGX-UHFFFAOYSA-N 475.545 5.417 0 40 JKAB Cc1cc(OC[C@@H](O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)c(C(C)C)cc1Cl 14200965 UGOANGDZVBWENS-HNNXBMFYSA-N 473.828 5.389 0 40 JKAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@@H](c2nc3ccccc3s2)C1 14248591 OADBKJMVVFXTEG-MNNSJKJDSA-N 496.636 5.123 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)cc3)nc2c1 14275492 JTVFBLLSFFXBQR-MRXNPFEDSA-N 489.597 6.152 0 40 JKAB Cc1cc(C)c2nc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)sc2c1 14275668 BCAHNKKGYIEIDH-UHFFFAOYSA-N 476.410 6.607 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1 14396835 KKPLIEMHIVJIRH-HNNXBMFYSA-N 479.385 5.509 0 40 JKAB CC(C)C(=O)N1c2ccccc2[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C 14607281 OSZAIADYGCOCCR-KBMIEXCESA-N 483.033 6.058 0 40 JKAB Clc1c(-c2nnc(SCc3nc4ccccc4s3)n2-c2ccccc2)sc2ccccc12 15441308 QWIUEIWVSNABSD-UHFFFAOYSA-N 491.066 7.704 0 40 JKAB Cc1cc2oc(=O)cc(C)c2cc1OC[C@@H](CN1CCCCC1)OC(=O)Nc1cccc(Cl)c1 16284583 BLMRSHFKJJHNNK-OAQYLSRUSA-N 484.980 5.545 0 40 JKAB O=C(C[C@@H](Sc1cccc(Cl)c1Cl)c1ccccc1)c1ccc(Br)cc1 16477281 PSFJESAHAJEPBJ-HXUWFJFHSA-N 466.227 7.862 0 40 JKAB CCOc1ccc(NC(=O)Cn2nc(COc3ccccc3)n(Cc3ccccc3)c2=S)cc1 16769268 OMRUGSSKERMZLZ-UHFFFAOYSA-N 474.586 5.079 0 40 JKAB O=c1nc2n(c3sc4c(c13)CCCC4)[C@@H](c1ccccc1)[C@@H](Sc1ccccc1)CS2 16779164 YFWOPFLPBSMLDU-UNMCSNQZSA-N 462.665 6.193 0 40 JKAB Cc1cccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)C)c3)c3ccccc23)c1 16944834 AWCHQMYGQXMLMZ-UHFFFAOYSA-N 460.603 5.734 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(C)cc2)n2nc(SCc3ccccc3)nc2N1 17041197 PCPNTZDRNLVYOP-HSZRJFAPSA-N 468.586 5.201 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4c(F)cccc4Cl)ccc32)cc1 17050710 NCISJRRNTJBJMP-UHFFFAOYSA-N 458.942 5.181 0 40 JKAB O=c1oc2c(Br)cc(Br)cc2cc1-c1csc(Nc2ccccc2)n1 17146864 UNJPIBNPCRHDDC-UHFFFAOYSA-N 478.165 6.185 0 40 JKAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 17245261 QIQQWPHGAGSEIP-GOSISDBHSA-N 474.586 5.045 0 40 JKAB Cc1c(SCC(C)C)cc(Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)c1ccccc1 18195375 JPXWOOIETAVBSF-UHFFFAOYSA-N 479.589 7.338 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc(Cl)ccc1OC 19929379 MFHZIYXZWSMJMZ-UHFFFAOYSA-N 481.803 5.120 0 40 JKAB O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1cccc(-c2cc3ccccc3oc2=O)c1 20143695 FCXCIKBSOLMVCP-UHFFFAOYSA-N 471.896 6.118 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccc(Cl)cc3)cc2)cc1 20455838 UIYHLDWULHFETL-UHFFFAOYSA-N 475.035 5.159 0 40 JKAB CCCOc1ccc([C@H]2C(C(=O)OCC)=C(c3ccccc3)Nc3nc4ccccc4n32)cc1OCC 20672287 DEICAPLQSAWEQT-NDEPHWFRSA-N 497.595 6.213 0 40 JKAB CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cccc(CC)c3)c2=O)OCCO4)cc1 20940357 XACGXSDAHXUKSN-UHFFFAOYSA-N 497.595 5.148 0 40 JKAB Cc1occc1-c1nnc(SCc2ccc(CSc3nnc(-c4ccoc4C)n3C)cc2)n1C 21367630 ZOUOLMQKIDVMHD-UHFFFAOYSA-N 492.630 5.665 0 40 JKAB CCOc1cc(CNC23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1Cl 22073738 AORVWXSDBXXDLJ-UHFFFAOYSA-N 460.445 7.030 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2Cl)c1 22526595 JZXLFAIRQVDIAN-JOCHJYFZSA-N 469.006 5.565 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1 22536345 ZVOPAXPJQGISTG-UHFFFAOYSA-N 454.526 5.552 0 40 JKAB CCOc1ccc(NC(=O)COc2ccc(C(=O)Nc3ccc(C)c4ncccc34)cc2OC)cc1 22902421 WMPVZTKNQYIENL-UHFFFAOYSA-N 485.540 5.220 0 40 JKAB CC(C)(C)c1ccccc1OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 26781413 DRIFTWKSBVXQAX-AREMUKBSSA-N 458.646 5.131 0 40 JKAB CCOc1cc(/C=C2\SC(=S)N=C2O)ccc1OCc1ccc(Br)cc1 27531239 CHDVILIGVIPEOM-YVLHZVERSA-N 450.379 5.756 0 40 JKAB O[C@H](CNC[C@@H]1CCCO1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 28296563 XYPVNTBCLNERSY-SXOMAYOGSA-N 476.620 6.258 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 30855762 MDVXQYOSIDNVEF-UHFFFAOYSA-N 498.004 5.019 0 40 JKAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 32116742 OJSCADGLFFLAQP-UHFFFAOYSA-N 490.556 5.448 0 40 JKAB COc1cc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)c(OC)cc1Cl 32784232 SNXGTWGNFPLRTR-INIZCTEOSA-N 482.964 5.010 0 40 JKAB CSc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)c1 33018396 AWDQPWFCEBQBBX-UHFFFAOYSA-N 498.630 6.532 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccc(C)c(F)c4)cc3s2)c1 33018984 WUAHOYAEHSXXFT-UHFFFAOYSA-N 480.590 6.427 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br 34744387 UVGLKJMMAYFTBA-NNLQFVHNSA-N 494.363 5.243 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 34795069 GGUGHMKUANSOPX-UHFFFAOYSA-N 489.012 5.741 0 40 JKAB COc1ccc(-c2csc(-c3cc(NC(=O)CCC4CCCCC4)n(C)n3)n2)cc1OC 35683118 NVPGINBIHFVYDB-UHFFFAOYSA-N 454.596 5.527 0 40 JKAB CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)c(OC)c3)nc21 36617072 YPGWXAPJVABZDY-VIFPVBQESA-N 475.439 5.721 0 40 JKAB COc1ccc(-c2noc3nc(C)cc(C(=O)Nc4c(C)nn(Cc5ccccc5F)c4C)c23)cc1 36619494 USYZMGMNCLKDID-UHFFFAOYSA-N 485.519 5.460 0 40 JKAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 38756697 CVVGWCRWPXWGLY-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccccc1 44904886 WNAFRPZBCZEXSZ-RUZDIDTESA-N 468.594 5.309 0 40 JKAB CC[C@H](c1ccc(F)cc1)N(Cc1cccc(F)c1)Cc1nnc2n(C)c(=O)c3ccccc3n12 48311879 SWIRGTZMUBRDIT-HSZRJFAPSA-N 473.527 5.013 0 40 JKAB O=C(NC1CCN(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1)c1ccccc1 48366744 ITPFSEOJIQKBDA-UHFFFAOYSA-N 467.805 5.896 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)o2)ccc1Br 59267626 YPRIOQMBLJBTCE-UHFFFAOYSA-N 473.179 5.845 0 40 JKAB C[C@H]1C[C@H](N(C(=O)NC2CCCCC2)c2ccccc2)c2ccccc2N1C(=O)NC1CCCCC1 59428180 GHMONFXFIDPMBK-DWACAAAGSA-N 488.676 6.918 0 40 JKAB O=C1c2ccccc2C(=O)N1CCN(C(=O)c1ccc(Cl)cc1Cl)c1cccc2ccccc12 59461510 GRUVNJUHLYLVJB-UHFFFAOYSA-N 489.358 6.090 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1 59477603 OJLKTKNLMBBMSQ-NTCAYCPXSA-N 485.337 7.169 0 40 JKAB CCOc1ccc(-n2nc(-c3nc(-c4ccc(Br)cc4)no3)c3ccccc3c2=O)cc1 64949812 JYPPXVFYQIZPJV-UHFFFAOYSA-N 489.329 5.264 0 40 JKAB O=C(Nc1ccccn1)c1cc2cc(Br)ccc2o/c1=N\c1cc(F)ccc1F 67295074 HCYSJFFUNZQSRC-QLYXXIJNSA-N 456.246 5.353 0 40 JKAB CSc1nc2cc(C)n(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2c(=O)n1CC(C)C 67319926 ZCJSIXDPWHAILZ-UHFFFAOYSA-N 486.947 5.195 0 40 JKAB COc1ccc(-n2c(SCc3cccc(Br)c3)nc3ccsc3c2=O)cc1 71768760 XGOWCDOLRXHQDM-UHFFFAOYSA-N 459.390 5.511 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2)Nc1ccc(F)cc1F 97656535 MKNMPQCAIDIXNO-CYVLTUHYSA-N 484.502 6.185 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccc(Cl)cc3)[C@H](c3ccco3)C2=C(O)C1 100425085 CJYSUEGVGDPRDG-AREMUKBSSA-N 460.961 6.968 0 40 JKAB O=C(Oc1ccc(Cc2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 102518778 FRDASDLNKPUBAA-LIOHBJMPSA-N 451.522 5.032 0 40 JKAB COc1ccc(/N=c2/scc(-c3ccc(Cl)cc3)n2CCc2ccc(Cl)cc2)cc1 102962623 URJIOEPNNPRVQK-SOYKGTTHSA-N 455.410 7.007 0 40 JKAB CCOc1ccccc1-c1cc(-c2cc(CC(=O)O)ccc2OCC(C)C)nn1CCc1ccccc1 103297392 ZIRAFVLXKHNGIG-UHFFFAOYSA-N 498.623 6.520 0 40 JKAB O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1sc2cc(Cl)ccc2c1Cl 107736267 VFEMXNGHKHBUSF-UHFFFAOYSA-N 457.407 6.587 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)ccc1Cl 112253195 WVNTWKWDEUVFCF-ZAUZBPKXSA-N 486.999 6.675 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118914702 DSPDEUDGQXLNHO-GEGWLTEISA-N 458.815 9.275 0 40 JKAB Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)[C@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)c1 170620993 OIABOPRIYUXOBS-GJEUKYARSA-N 497.085 6.163 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223022169 SKFBJLXEXVDPCX-KRWDZBQOSA-N 493.475 6.002 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 223029574 MLHSKYBLFVKNCR-GOSISDBHSA-N 467.407 5.088 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1C 223145127 XNDWGHQGJIPMOF-MOPGFXCFSA-N 491.495 5.323 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1C 223259397 VURQELXUTOXWLX-MHZLTWQESA-N 472.629 5.075 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 223318746 SZKLZDUFKCQAHY-VWLOTQADSA-N 481.061 5.349 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2ccc(Cl)cc2)cc1 223409876 XOCAEFBDOIOHLR-NRFANRHFSA-N 485.049 5.646 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 223449900 RINUUTKJTHOITL-FQEVSTJZSA-N 467.462 5.808 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 223490803 PVIMJWARYIMVSJ-NDEPHWFRSA-N 474.620 5.658 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223963172 OETIUQPUACSESA-SXOMAYOGSA-N 496.640 5.079 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)cc1 223983309 HMXKFCBFVACYMP-FTJBHMTQSA-N 467.598 5.316 0 40 JKAB C[C@H]1CCCN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)cn2)C1 223998503 OJLBUQSSIHYFIZ-IBGZPJMESA-N 457.087 6.160 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1ccc(N2CCCc3ccccc32)nc1 224018525 ZGQYIWWBRUIUAX-UHFFFAOYSA-N 493.076 5.854 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)cc1 224217125 AMXBBXVNKKLGJP-DNQXCXABSA-N 499.548 5.224 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224226319 CSYYRQMSBBJFCH-AREMUKBSSA-N 493.047 5.582 0 40 JKAB COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccccc1C(C)C 224233059 GBOTZFYUIRKXMF-UHFFFAOYSA-N 457.614 6.493 0 40 JKAB COc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224250717 CHDVSPWTNSNVCK-MHZLTWQESA-N 472.629 5.101 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(OC)cc1 224269754 WFXAOVPSWDWAQR-AREMUKBSSA-N 466.622 5.029 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224305804 XDGJCHGWFJLRON-QFIPXVFZSA-N 460.593 5.537 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1cccc(C)c1 224387916 VFODRERQBUAYSP-UHFFFAOYSA-N 464.993 5.589 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224866507 GWYQKBDLMWGAKX-MUUNZHRXSA-N 488.603 5.212 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 225035864 FYIPQCHVUXUFLQ-VWLOTQADSA-N 452.664 5.652 0 40 JKAB CCn1c(=O)sc2cc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cc(C)ccc4C)c3)ccc21 225091365 SVBQZRCQNFHOBS-UHFFFAOYSA-N 495.626 5.061 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)cc1OC 225180546 YDUSKLFBXNGMFT-FTJBHMTQSA-N 489.645 5.369 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225247302 QEBJQPHITAKLCW-GDLZYMKVSA-N 484.640 5.463 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)cc1 225270289 ZATOBADKCASLDL-XMMPIXPASA-N 475.460 6.101 0 40 JKAB O=C(Cc1ccc(-c2csc(-c3ccncc3)n2)cc1)Nc1ccc(Oc2ccccc2)cc1 225339044 HKYJKTQRSWVRMS-UHFFFAOYSA-N 463.562 6.846 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 225494894 DLEOJWZYENLMSS-AUSIDOKSSA-N 461.071 5.604 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCN4CCC[C@@H](C)C4)cc3)CCCCC2)cc1 225558943 RGMDOXRDQSRFRN-JOCHJYFZSA-N 450.623 5.647 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225573260 DFAXOTPWORKQOK-GJZUVCINSA-N 450.667 5.947 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225644654 IQQBXJJSXPJYMH-KSFYIVLOSA-N 499.479 6.088 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C1CCCC1 225663976 PBMMRLJTHCJJAT-FTJBHMTQSA-N 489.645 5.008 0 40 JKAB Cc1cc(C)nc(Nc2ccccc2C(=O)NCCCNc2ccnc3cc(Cl)ccc23)n1 225916692 ANAFCXYOTCOANV-UHFFFAOYSA-N 460.969 5.271 0 40 JKAB Cc1c(CO)c2ccccc2n1C(=O)c1ccc(-c2ccc(Br)cc2Br)o1 226765174 NGYTYPRBIZJYNN-UHFFFAOYSA-N 489.163 5.916 0 40 JKAB Cc1cc(Oc2ccc(F)cc2)nc([C@@H]2CCCCN2C(=O)c2ccccc2Cn2cccn2)n1 257201676 AINHJIXPBKBMLK-DEOSSOPVSA-N 471.536 5.329 0 40 JKAB COc1ccccc1C(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)C1 257204056 ASWPKHSMPXFMIO-SSEXGKCCSA-N 486.612 5.045 0 40 JKAB O=C(c1ccccc1CN1CCCCC1)N1CCC2(CC1)C[C@@H](Oc1ccc(Cl)cc1)CO2 257246159 ISVDLHOHTHNTEN-XMMPIXPASA-N 469.025 5.169 0 40 JKAB CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2ccc(F)cc2F)CC1 257345037 ZZRIYKIZDOTZAT-UHFFFAOYSA-N 478.583 5.675 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2ccc(F)cc2)cc1 260840344 UOUUQACPGHLQKG-HXUWFJFHSA-N 480.605 5.086 0 40 JKAB C[C@H](CCC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@@]12C 263612143 XWHDRNFEELYSBY-QPEPYQNBSA-N 496.779 9.175 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc4ccccc34)n2)cc1 408526503 CMLFBCFIUAOWJW-UHFFFAOYSA-N 469.488 6.055 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1NC(=O)c1ccccc1 408554641 CYPZCSRQWIQTHS-UHFFFAOYSA-N 465.358 5.445 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(C(C)(C)C)cc2)n(CC)c1-c1ccc(Cl)c(Cl)c1 408559675 AVXQPROKGIFNQD-COOPMVRXSA-N 475.485 7.534 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C(C)C)c(Cl)c2)cc1 408583748 JOPKQSDHMZNGPP-UHFFFAOYSA-N 487.021 5.899 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)cc2)cc1Cl 408600317 ADWSHSLGXBSZEB-UHFFFAOYSA-N 483.348 5.259 0 40 JKAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)c2ccccc2Br)cc1 408614831 IQDVDUHUDTYPPX-UHFFFAOYSA-N 453.336 5.030 0 40 JKAB O=C(C(=O)N(Cc1ccccc1)Cc1ccccc1)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408622352 PTMFUIDLSCWRRT-UHFFFAOYSA-N 478.979 6.671 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)c(Cl)c2)cc1 408627061 XTAQCPYRHYOSFZ-UHFFFAOYSA-N 488.993 5.174 0 40 JKAB CCc1nc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)O)n[nH]1 408632161 OGFYUHXNLKGSCM-YVLHZVERSA-N 494.798 5.580 0 40 JKAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408643151 OXYBHARUXIOVDT-YKSBVNFPSA-N 450.538 6.180 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1S(=O)(=O)NCc1ccccc1 408674974 FNPBWXBRGSAQID-UHFFFAOYSA-N 498.910 5.098 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3cccc(C)c3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408699207 SFNSSWCAZALVCB-UHFFFAOYSA-N 451.357 6.364 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nn2-c2ccc(C)cc2)cc1 408699242 VSEDMIDJKMJHGR-UHFFFAOYSA-N 490.357 5.353 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408702266 ANQWLBXBJRQNHB-HSZRJFAPSA-N 491.827 6.673 0 40 JKAB COc1ccc(-c2nnc(CN(C)C(=O)c3cc(Cl)ccc3OCc3ccccc3)o2)cc1OC 408714466 RHOZPZQUSCXNID-UHFFFAOYSA-N 493.947 5.258 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12 408719195 AERGJSMYIJEYIE-YVKRFGKHSA-N 497.594 6.555 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2-c2ccc3ccccc3c2)c1 408725455 PFGZUTDYWCOYIC-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 408736015 ZXFRRKVCPQUHIF-FQEVSTJZSA-N 456.549 6.947 0 40 JKAB C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1 408998245 LAINSCZXRZESQM-HNNXBMFYSA-N 471.782 5.378 0 40 JKAB CCOc1cc(OC)c(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1C(=O)c1ccccc1 409008022 URLFYYSQIPXIGY-UQQQWYQISA-N 487.577 5.604 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409022127 FNZRCAITPIUUHT-UHFFFAOYSA-N 456.995 5.040 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(OC)cc3)n(-c3cccc(C)c3)c(=O)c2c1C 409120379 VRZDREDMGDUVRK-UHFFFAOYSA-N 493.654 5.756 0 40 JKAB CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3F)c(OC)c2)c2ccccc21 409122387 XPALPFMPHPQXGZ-UNOMPAQXSA-N 482.349 6.083 0 40 JKAB C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc21 409148837 SMURKLLJZKZAGZ-SMNNTEATSA-N 491.588 5.418 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C1=O 409222792 XKYDDEHOMGIZJE-RQZCQDPDSA-N 491.223 7.326 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1 409241438 NHVAPWSHIOCEBR-OEAKJJBVSA-N 491.385 5.738 0 40 JKAB CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C[C@@H]3C(=O)O[C@H](C)[C@@H]3[C@H]2C(=O)N(c2ccccc2)c2ccccc2)C1 504041214 QIHOOQHZKUMXOB-SMSJIZEJSA-N 490.600 5.080 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cccc(Oc3ncccn3)c1)c1cn(CC(C)C)c3cccc(c13)N2 524729163 GSULLDXNRMSRAZ-VWLOTQADSA-N 493.567 5.080 0 40 JKAB biogenic COc1ccc(CN2CCC(Nc3nc(C)nc4sc(C)cc34)CC2)cc1Cc1c(C)noc1C 585293519 YNAJRBUVPBZQCV-UHFFFAOYSA-N 491.661 5.589 0 40 JKAB CN1CCOc2ccccc2CCCC[C@@]2(CCCN(C(=O)c3cc4cc(Cl)ccc4o3)C2)C1=O 643561190 AYCQLNWLSHZQHT-NDEPHWFRSA-N 495.019 5.572 0 40 JKAB O=C(O)CCCCCOC(=O)CCCCCOC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1 2061000650 FROXSMSCUTZEIC-UHFFFAOYSA-N 482.573 5.608 0 40 JKAB CN(Cc1ccccc1)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 674826 KAOPTXJXSBSXKF-MJGOQNOKSA-N 483.321 6.122 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1nc2ccccc2s1 849962 LLNSXWCBSBLXFZ-UHFFFAOYSA-N 454.580 6.151 0 40 JKAB COc1cc(Br)c(Br)c(/C=C2\SC(=O)N(c3ccccc3)C2=O)c1O 1013948 AHTKWNSDOPKYJS-QPEQYQDCSA-N 485.153 5.167 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3sc4c(c3c2=O)CCC4)cc1 1439934 VPVRFAOGYHOXER-UHFFFAOYSA-N 491.638 5.292 0 40 JKAB Clc1ccc(CSc2ccnc(SCc3ccc(Cl)cc3Cl)n2)c(Cl)c1 1675976 FZYRMCJTRZWGLV-UHFFFAOYSA-N 462.254 7.675 0 40 JKAB CC(C)Cc1nc2sc3c(SCc4ccc5c(c4)OCO5)ncnc3c2c2c1CCCC2 1763191 DHLYTAOBWYRHLN-UHFFFAOYSA-N 463.628 6.338 0 40 JKAB CC[C@@H](C)[C@@H](C(=O)Nc1nc(-c2ccc(Br)cc2)cs1)N1C(=O)c2ccccc2C1=O 1770315 XFICBEBXJSRJGX-YJYMSZOUSA-N 498.402 5.222 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)n2)c(C)c1 2082194 PKWRSCNIZBUPDF-UHFFFAOYSA-N 469.997 7.548 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3 2183436 MGNLXKXDWBDYCL-UHFFFAOYSA-N 456.633 5.460 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccc(OC)cc1 2202446 HNINBLHBSJCRBO-UHFFFAOYSA-N 462.550 5.375 0 40 JKAB Cc1cccn2c(=O)c3cc(C(=O)Nc4ccc(C(C)C)cc4)n(Cc4ccccc4)c3nc12 2214183 FGBFXPAHUJCSER-UHFFFAOYSA-N 450.542 5.382 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1 2454477 UAOBLOPBLLWTII-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB CCOc1ccccc1-n1c(SCc2ccc(Cl)cc2Cl)nc2ccccc2c1=O 2632180 VGBTUMBRJBZINO-UHFFFAOYSA-N 457.382 6.384 0 40 JKAB COc1ccc(-c2nnc3c4cc5c(cc4n(Cc4cccc(C)c4)cc2-3)OCCO5)cc1OC 2691951 XCKMHIKJHNGMEZ-UHFFFAOYSA-N 467.525 5.348 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3c(oc4ccccc43)c2=O)c1 2715934 VUOYZONMSAAECA-UHFFFAOYSA-N 469.566 5.788 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C)c4)c3N2)cc1OC 3012510 ABSPRSQPWYTSEQ-XLIONFOSSA-N 460.456 5.121 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1ccc(OC(=S)Nc2ccc(Br)cc2)cc1 3088983 BDYZUMWFJOLBAA-UHFFFAOYSA-N 477.383 6.630 0 40 JKAB Cc1ccc([C@H](NC(=O)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1F 3177703 IKWXTMGPOQVMMA-AWEZNQCLSA-N 454.554 6.130 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cncc(Br)c4)cc3)sc2c1 3248232 PFWMKUCOKZAXMK-UHFFFAOYSA-N 482.359 5.225 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)ccc21 3256903 GZPLAICIEXFHKV-UHFFFAOYSA-N 455.539 5.115 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nc4cc(S(=O)(=O)CC)ccc4o3)ccc21 3261154 AQJYLWSRMRHQDZ-UHFFFAOYSA-N 493.610 5.480 0 40 JKAB CCCCc1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 3300803 CZGYFWUQCAAXFN-UHFFFAOYSA-N 472.972 6.693 0 40 JKAB C[C@H]1CCc2c(sc3ncnc(Oc4ccc(Br)cc4Br)c23)C1 3321547 LDYQXZHUPNAVCV-VIFPVBQESA-N 454.187 6.133 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](Sc1ncnc2ccccc12)c1ccccc1 3339609 AIHSIDATTFRFHF-FQEVSTJZSA-N 473.907 6.774 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H](Sc1nnc(-c2ccccc2)o1)c1ccccc1 3391822 DCSJGNALUULXRX-LJQANCHMSA-N 455.461 6.228 0 40 JKAB CCCCc1ccc2nc(NC(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)sc2c1 3432497 PJNYKCSYONYNLH-HSZRJFAPSA-N 492.044 6.792 0 40 JKAB COc1ccc(-c2csc(NC(=O)/C=C/c3c(C)nn(Cc4ccc(Cl)cc4)c3Cl)n2)cc1 3432556 BGUOWSFYZYOVAR-VAWYXSNFSA-N 499.423 6.331 0 40 JKAB CCN(CC)C(=O)CCCSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 3449805 WTROAZAQQRHMTK-UHFFFAOYSA-N 463.525 5.145 0 40 JKAB CCCOC(=O)c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(=O)OCCC)cc3)cc2)cc1 3848692 RDIFZLLUSIXUMI-UHFFFAOYSA-N 490.508 5.259 0 40 JKAB biogenic CC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1 4119658 TTYJNXPJCFVMTK-UHFFFAOYSA-N 465.541 5.610 0 40 JKAB CC(C)CC(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1 4122702 LBEMQVDZAJHELH-UHFFFAOYSA-N 461.862 5.347 0 40 JKAB CC(=O)O[C@@H]1C[C@H]2[C@H]3CC[C@@]4(C)[C@@]5(C)CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@H](C)C1=O 5004616 AVTQWXDHYDOGAB-PDBRVUSJSA-N 484.765 7.999 0 40 JKAB CCCCc1ccc(NCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1 6161570 GQCLKMOQAHFSJN-UHFFFAOYSA-N 458.425 5.890 0 40 JKAB Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NC3CCCCC3)c(=O)[nH]c2cc1C 6320771 KNLZGVXYTDZDEI-UHFFFAOYSA-N 451.611 5.493 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)o1)N(c1ccccc1)c1ccc2ccccc2c1 8445893 YHFJEVBSAAJJHG-UHFFFAOYSA-N 453.523 6.052 0 40 JKAB Cc1ccc(C)c(-c2csc(-c3c(N)c(C(=O)c4ccc5c(c4)OCO5)n4ccccc34)n2)c1 8611751 SGNBVHIAQKVMNQ-UHFFFAOYSA-N 467.550 5.889 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCN(Cc3ccccc3)CC2)cc1 8717708 GCCUYIMDBWZRAI-AREMUKBSSA-N 474.004 5.884 0 40 JKAB CC(C)=CCCC1=CC[C@H]([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)[C@@H](C)C1 8723350 NJHGFUBJZKCARS-YGZVCBRSSA-N 498.696 7.680 0 40 JKAB Cc1c(S(=O)(=O)CCNC(=O)Nc2cccc(Cl)c2)c2ccccc2n1Cc1ccccc1 8808528 TUPSETOOCQLGIM-UHFFFAOYSA-N 482.005 5.247 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1ccc(F)cc1 8831180 PAMJOOQFAQTTIJ-UHFFFAOYSA-N 467.525 6.428 0 40 JKAB CC(C)(C)[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4cccc(C(=O)O)c4)c4ccccc43)c2C1 8834336 XWMSKPRDFBVKCW-KRWDZBQOSA-N 477.582 6.236 0 40 JKAB CCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4[C@@H]3c3ccccc3)ccc12 8952332 VYBJTOSVDAFBJG-GHPJVDHGSA-N 475.585 5.019 0 40 JKAB biogenic CN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1 9008384 QKKIERNWNXLBMV-XMMPIXPASA-N 469.566 5.537 0 40 JKAB CCc1ccc(-c2nc3c(c(SCc4cccc(Cl)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116399 XQMIJJNEDXYWMR-UHFFFAOYSA-N 490.028 6.544 0 40 JKAB O=C(Nc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2s1)[C@H]1CC(=O)N(Cc2ccco2)C1 9245223 GBUVBZPUTQCRGS-NSHDSACASA-N 492.504 5.019 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1nnc(-c2cccs2)o1 9257039 YNXJKQWVSAYYLX-CYBMUJFWSA-N 458.012 6.678 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)ccc1OCC(C)C 9280936 OCKQSSYYXPKTCO-SANMLTNESA-N 484.552 5.598 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N1CCC[C@H]1c1cccs1 9376797 RVJFLQXRCGTESY-SFHVURJKSA-N 450.589 5.104 0 40 JKAB COc1ccc(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)[C@@H](c3ccc(OC)cc3)C2)cc1 9379789 VXCMJAMPXUUFBU-SSEXGKCCSA-N 497.639 5.336 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 9447901 UVDIUFWNSHXQCM-HSZRJFAPSA-N 486.524 5.999 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)Sc4nnc(-c5ccncc5)n4C)cc3)sc2c1 9491524 XAHMCGYLLZZMMW-MRXNPFEDSA-N 486.626 5.582 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2C[C@H](C)C[C@@H](C)C2)n1-c1ccc(Cl)cc1 9562963 MFSOONILEKKNBV-IAGOWNOFSA-N 471.026 5.193 0 40 JKAB O=C(COc1ccccc1)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 9591454 POGGWBKBSJQCRO-UHFFFAOYSA-N 450.288 5.444 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(COc4ccccc4Cl)n3C)n2)cc1 9601191 BKIMMXNBTARAKY-UHFFFAOYSA-N 486.022 5.210 0 40 JKAB O=C(CCC1CCCCC1)Nc1cc(Br)cc2c1[nH]c1ccc(Br)cc12 9614298 RRXPOWWNVJYVGY-UHFFFAOYSA-N 478.228 7.145 0 40 JKAB COc1cc(C)c(CSc2nc3cc(C)cc(-n4nc5ccccc5n4)c3o2)cc1C(C)C 9614371 URUJIHNOTKCAEU-UHFFFAOYSA-N 458.587 6.603 0 40 JKAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1NC(=O)c1ccco1 9663611 HPTMROVIDYEJCY-CYBMUJFWSA-N 461.301 5.331 0 40 JKAB COc1ccc(-c2[nH]c(-c3ccc(C)cc3)nc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 9674221 LLFNXZAVXBXGDG-UHFFFAOYSA-N 487.581 5.563 0 40 JKAB COc1ccc(/C=C2\N=C(SCC(=O)c3cc(C)sc3C)N(c3cccc(OC)c3)C2=O)cc1 9700492 RBQHCMMPPHEFHO-QRVIBDJDSA-N 492.622 5.742 0 40 JKAB COc1cccc(NCc2nnc(SCc3nc(-c4ccc(C)cc4)no3)n2C2CCCCC2)c1 9724343 ARXAXJNHWXNCHJ-UHFFFAOYSA-N 490.633 6.055 0 40 JKAB COc1ccc(CNc2ncc(-c3ccc(Br)cc3)n2C)cc1OCc1ccccc1 9805795 CMNHAQLBRMYQTC-UHFFFAOYSA-N 478.390 6.049 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1sc2sccc2c1Cl 9836361 SDOJZDPPPKEDRX-UHFFFAOYSA-N 485.052 5.442 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)cc1 9983941 JCESMMUCAXCDFR-UHFFFAOYSA-N 460.534 5.066 0 40 JKAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)Nc1ccc(C(C)(C)C)cc1 10619914 FKFOSKCJWQRANZ-HNNXBMFYSA-N 459.015 5.464 0 40 JKAB CCOc1ccc2nc(S[C@@H](C)C(=O)Nc3ccc(C(=O)Nc4ccccc4OC)cc3)[nH]c2c1 10732666 GYKTYIQCKYGRMD-INIZCTEOSA-N 490.585 5.342 0 40 JKAB CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)N1CCc2ccccc2C1 11692375 WZLYTENMMIVILQ-UHFFFAOYSA-N 495.619 6.547 0 40 JKAB Cc1c(C(=O)Nc2ccccc2F)nnn1-c1ccc2noc(-c3ccc(Br)cc3)c2c1 11692859 AFGYRSYLCBXZHM-UHFFFAOYSA-N 492.308 5.538 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)c1ccccc1OC)CC2 11726250 FKBWMKAPPVZFLO-DEOSSOPVSA-N 461.558 5.148 0 40 JKAB CC[C@H](Sc1nc2ccccc2s1)C(=O)Nc1nnc(-c2cc(OC)ccc2OC)s1 11852411 OXWOZRGDPWKZLP-INIZCTEOSA-N 472.617 5.341 0 40 JKAB CC(C)N(C(=O)Cn1c([C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21)c1ccccc1 12062180 NGSQFTUXNKHTEG-JOCHJYFZSA-N 484.575 5.133 0 40 JKAB Cc1cccc(-c2nnc([C@H](C)OC(=O)C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)o2)c1 12336155 HMMQGLAOANQEOG-INIZCTEOSA-N 487.478 5.220 0 40 JKAB C[C@H](NC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1)c1ccc(Cl)cc1 12517228 CHAFRGRSWAPLNN-ZDUSSCGKSA-N 453.926 5.332 0 40 JKAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)Nc1nc2c(s1)CCCC2 12568218 YPMFUDKZZIRNAX-CYBMUJFWSA-N 482.656 5.247 0 40 JKAB CC(=O)N1CCN(C(=O)c2sc3c(c(-c4ccc(Cl)cc4)nn3-c3ccccc3)c2Cl)CC1 12569728 JIGJHFGDKDRTNE-UHFFFAOYSA-N 499.423 5.365 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@H](c3ccccc3)N3CCCC3)c2)c1 12631233 WTQLKSCMTAVJPW-RUZDIDTESA-N 498.048 5.016 0 40 JKAB COc1ccccc1N(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccc(Cl)c(Cl)c1 12800682 JNMVORYBQMIYKZ-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB CN(C(=O)CSc1nnc(Cc2cccs2)n1C1CC1)C(c1ccccc1)c1ccccc1 12876116 BBANDYQHNRJJTA-UHFFFAOYSA-N 474.655 5.605 0 40 JKAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12927059 RXUHMIPNLUBVQH-UHFFFAOYSA-N 454.599 5.061 0 40 JKAB O=C(CSc1nc(C(F)(F)F)nc2c1cnn2-c1ccccc1)Nc1cccc(Cl)c1 13016894 XUDDGOHLBYXKOF-UHFFFAOYSA-N 463.872 5.219 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](CC)c3nnnn3Cc3ccc(F)cc3)cc2c1 13063740 CVYLMXQLSJXPDC-SANMLTNESA-N 488.611 5.160 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1[C@@H](C)COC 13135026 PMVMRRUXMIMWPN-SQNIBIBYSA-N 453.608 5.237 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498093 YJEMYSFLEYRRQH-AREMUKBSSA-N 478.589 5.466 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499125 FHYJXKHYJSSYFE-DEOSSOPVSA-N 492.693 5.738 0 40 JKAB CCC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13499334 KIPXVWXOTWRDNY-MHZLTWQESA-N 484.648 5.352 0 40 JKAB COc1cccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2C)c1 13502185 DPYNIYTXSNNFNB-AREMUKBSSA-N 457.574 5.236 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C)c(F)c2)c1 13502260 OYJWBQUMOMHPMX-SANMLTNESA-N 475.564 5.375 0 40 JKAB Cn1c(SCc2ccccc2)nnc1C1CCN(CC(=O)Nc2cccc3ccccc23)CC1 13565092 QMDLJZYXEODSAP-UHFFFAOYSA-N 471.630 5.079 0 40 JKAB COc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)cc1OC 13597020 RLTJEKQEQDPJCD-IOQHNVPOSA-N 489.593 5.842 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCc2ccccc2Cl)cc1Cl 13609528 ASNIVFOHYGFGCS-UHFFFAOYSA-N 453.325 5.421 0 40 JKAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 13749675 GZLGLBXVRQSDAT-VWPQPMDRSA-N 453.325 5.353 0 40 JKAB CN(c1ccc(OCc2ccc(C(=O)Nc3ccccc3)cc2)cc1)S(=O)(=O)c1ccccc1F 13984948 XWBDDLMQMQPGCR-UHFFFAOYSA-N 490.556 5.482 0 40 JKAB COc1cc(CSc2nnc(NCc3ccccc3)s2)c(OC)cc1Br 14115634 CVZMMYPNRQKAKJ-UHFFFAOYSA-N 452.399 5.222 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3cccc(Cl)c3)cc2)cc1 14153467 UZONXBNOSNDXDL-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccco3)ccc2Cl)c1C 14154297 MKRFFTMXFUVXJJ-UHFFFAOYSA-N 479.023 5.014 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)ccc3o2)c1 14270880 NINOPZXOJFRJDI-KPKJPENVSA-N 469.610 6.761 0 40 JKAB O=C(c1ccco1)N1CCN(c2ccc3cccc(OCc4cccc(C(F)(F)F)c4)c3n2)CC1 15390723 YCOOJOHGGFVFDB-UHFFFAOYSA-N 481.474 5.388 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1cc(C)ccc1C 15783723 IHBPPRHZJAZHKH-RPWUZVMVSA-N 482.609 5.785 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1 15945142 KJEXPGHNLHWGHS-KGENOOAVSA-N 451.931 6.169 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)cc1 16788914 DTPSWWSTJGQXJH-UHFFFAOYSA-N 470.381 6.225 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2-c2ccccc2)cc1 16789035 AQVHYEBVYORWDP-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2c[nH]c3ccccc23)c1 17026331 NCTWZHGEHIGNSW-UHFFFAOYSA-N 483.597 5.772 0 40 JKAB O=C(CN1CCN(C(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1)Nc1ccccc1Cl 18148577 GHPUMGABAMSMBI-UHFFFAOYSA-N 492.790 5.303 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)c2)cc1 20050528 HNLBLTWMVOQSSP-UHFFFAOYSA-N 454.570 5.590 0 40 JKAB O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 20567867 MITOFCPPIKPOCV-UHFFFAOYSA-N 479.546 5.226 0 40 JKAB CCCc1nnc2sc(-c3ccc(NC(=O)c4cc(OCC)c(OCC)c(OCC)c4)cc3)nn12 20609799 GPOXYGFAQUGSSG-UHFFFAOYSA-N 495.605 5.254 0 40 JKAB CCOC(=O)c1nnc2c(-c3ccc(Cl)cc3)c(CC)nn2c1CSc1ccc(Cl)cc1 20797742 RADKUFNMTAGKIJ-UHFFFAOYSA-N 487.412 6.130 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)COc1c(C)cc(C)cc1Br 21580834 PGYAKGNTLOKTTR-UHFFFAOYSA-N 480.362 5.635 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)sc2c1CCCC2 21786096 ZOJRLCXGDIULEG-CYBMUJFWSA-N 452.532 5.034 0 40 JKAB Fc1ccccc1COc1ccc2ccccc2c1CNn1c(-c2ccncc2)n[nH]c1=S 22111103 NTMGPKNAZJHFRU-UHFFFAOYSA-N 457.534 5.618 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 22278165 GBXWUGUTIXKYGB-UHFFFAOYSA-N 488.959 5.311 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)cc1C 22606117 LVFAWGJSTIVSGR-NHCUHLMSSA-N 462.615 5.243 0 40 JKAB CCOC(=O)[C@H]1CCCN(c2nc(Nc3ccc(C)cc3C)nc(Nc3ccc(C)cc3C)n2)C1 22710794 ITPBZWKGYMLSSG-NRFANRHFSA-N 474.609 5.372 0 40 JKAB C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927252 VMQVYERRYFSIJE-IBGZPJMESA-N 460.528 5.483 0 40 JKAB COc1ccc(Br)cc1-c1nc(CN2c3cccc4cccc(c34)S2(=O)=O)cs1 25054969 JDHHGLYYVNDLJU-UHFFFAOYSA-N 487.400 5.443 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(SCc3cscn3)cc2)c1 25245405 JEDWVHXWLCTKNF-UHFFFAOYSA-N 475.661 5.027 0 40 JKAB Cc1cc(C)c(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)c(C)c1 27562834 YKPBZKNEDYKNCB-QHCPKHFHSA-N 482.621 5.149 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3c(Cl)cccc3Cl)nnc2-c2ccncc2)c1 27753164 GSNORRQCELBMOU-UHFFFAOYSA-N 484.412 5.984 0 40 JKAB O=C(COc1ccc(F)cc1)Nc1nc(-c2ccc(-c3ccc(C(=O)O)cc3)s2)cs1 27913771 KHEPCEZKENDCRI-UHFFFAOYSA-N 454.504 5.393 0 40 JKAB COc1ccc(CNC(=O)c2nc(SCc3ccccc3C)ncc2Sc2ccccc2)cc1 28404648 VMUSLTRNLODUMQ-UHFFFAOYSA-N 487.650 6.167 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 30757902 BVEFCPYYBRFZPJ-SANMLTNESA-N 465.018 5.429 0 40 JKAB CC[C@@H](C)c1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 31903498 WSRFUQRIINQFKT-YADHBBJMSA-N 483.612 6.158 0 40 JKAB CCCOc1ccc([C@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2CCc2ccccc2)cc1 32593699 GHDPITZSVQRGAP-NDEPHWFRSA-N 465.597 5.972 0 40 JKAB C/C=C/c1ccc(OCC(=O)N(CCC)Cc2nnc(-c3ccccc3Cl)o2)c(OC)c1 32678669 PRUHDMIQTURLQW-XBXARRHUSA-N 455.942 5.249 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)c3ccccc3)nc3cc(C(=O)NCC(C)C)ccc3c2=O)cc1 32944564 ZCDUXEFYVDOJDO-UHFFFAOYSA-N 499.636 5.114 0 40 JKAB CCOc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(C)o1 32984689 LZTNPWXIBGJGDR-UHFFFAOYSA-N 469.566 6.040 0 40 JKAB Cn1ccnc1[C@@H](NC(=O)CCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 36397180 WEPMXIABQHTPTA-QHCPKHFHSA-N 468.388 5.373 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 42891385 YLHQFGOOMKJFLP-JGLQYCRZSA-N 488.709 5.177 0 40 JKAB biogenic Cc1ccc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)n2-c2ccccc2C)cc1 44086913 XAMBVPCXXRGYSX-UHFFFAOYSA-N 492.442 6.649 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1Cl 44839561 WCMTWUMISMIWSF-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(I)cc3)c2)cc1 44950171 BPXIHOVKLSDIAW-UHFFFAOYSA-N 483.349 6.072 0 40 JKAB CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5oc6c(c5c4)C[C@@H](C(C)(C)C)CC6)ccc1c23 48311244 UNZIPDKPHKEYAT-INIZCTEOSA-N 488.609 6.128 0 40 JKAB COC(=O)CN1[C@@H](c2ccc(OC)c(OC)c2)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 49593457 RKSRWFGMBSJBGD-DQEYMECFSA-N 497.389 5.155 0 40 JKAB Cc1ccc2cccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(Br)cc4)o3)c2n1 57315656 BGNLAKIPLWALEQ-WYMLVPIESA-N 492.398 6.092 0 40 JKAB Nc1c(Br)cc2oc(C(c3ccccc3)c3ccccc3)nc2c1Br 57326817 VHMBLTKIRYNRKW-UHFFFAOYSA-N 458.153 6.115 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2ccccc2C(C)C)nc2ccsc2c1=O 57488934 IQKGQILHHXGCGP-UHFFFAOYSA-N 467.591 5.749 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c(-c3ccccc3)c[nH]c2c1=O 57522996 XIYHIGFBWKRECQ-UHFFFAOYSA-N 468.529 5.201 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nc3ccsc3c2=O)cc1C 67216414 TWYGJZGHIUJHML-UHFFFAOYSA-N 478.624 5.405 0 40 JKAB Cc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1Cl 67292540 TXIOBWMLRRBDQW-IFMSOTMUSA-N 475.770 5.298 0 40 JKAB C[C@H]1CCCN(C(C)(C)CNC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C(F)(F)F)C1 68755454 HJMLBEYOJUXEME-AWEZNQCLSA-N 476.465 5.150 0 40 JKAB CC(C)(C)OC(=O)N[C@@H]1CCc2nc(-c3cccnc3)nc(Nc3cccc(C(F)(F)F)c3)c2C1 72341342 GCSLWZVTURVULM-GOSISDBHSA-N 485.510 5.683 0 40 JKAB COc1cccc(CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2-c2ccccc2C)c1 73686414 GNHABUYPIQCAEG-UHFFFAOYSA-N 453.567 5.990 0 40 JKAB c1ccc([C@@H](c2cccc3c2Cc2ccccc2-3)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 90751334 YTPMLDKRXNZRHO-LHEWISCISA-N 498.669 9.424 0 40 JKAB CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 101130332 UWYACZATRJHYMB-GSDHBNRESA-N 490.531 5.064 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 102219808 PWJBSSREDWBQEO-RHQSAMMMSA-N 490.673 5.290 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 102219811 PWJBSSREDWBQEO-TVPUMLRDSA-N 490.673 5.290 0 40 JKAB CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 107177371 UBGKACZLROUWJJ-WSOYEBOPSA-N 456.586 5.007 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@@]4(CC[C@H](C)CO4)[C@H](C)[C@@H]32)C1 118917296 LVRAKYNQYKVPIK-YVZOATGFSA-N 458.683 6.365 0 40 JKAB COCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 222340291 CLBXEIKJMFXLKR-ZMTIBJPJSA-N 495.623 5.612 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 222490798 PAGRYWCRTCDZAG-ZBLYBZFDSA-N 460.618 5.503 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222936713 ZDACXEXLKGCSNJ-GOSISDBHSA-N 477.476 6.381 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 222998644 NLFQJUQJSLWAPE-SFHVURJKSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1 223242078 UTHKVJAMJJAHAA-IBGZPJMESA-N 473.853 5.433 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1Cl 223248304 AOYCEOXYXILMQP-SJORKVTESA-N 479.846 5.367 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 223271993 OXWHDSISMPBOQG-VWLOTQADSA-N 481.061 5.349 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 223397084 MTKBRTSQFBXZER-SANMLTNESA-N 495.088 5.740 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(CC)cc1 223445877 IESOZQJXQLVSLI-MHZLTWQESA-N 460.593 5.097 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)o1 223477849 JZAGGSSUIYIIRQ-DNQXCXABSA-N 460.990 5.871 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)cc1 223531504 DNFNTBBWCSNYKE-BJKOFHAPSA-N 458.612 5.702 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 223780594 RURBYQXWAPLPFJ-INIZCTEOSA-N 453.435 5.170 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 223782029 CINBWGZXNSSFEU-XMMPIXPASA-N 467.009 5.596 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 223929186 LQIDQOFUYKGNJQ-GOSISDBHSA-N 499.438 6.002 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223967053 SUTKGYXXMXBSHW-QGZVFWFLSA-N 477.432 5.411 0 40 JKAB Cc1cc(Br)cnc1NC(=S)NCC1(c2cccc(Cl)c2)CCCCC1 224002129 NYKAGCSTNRGGBR-UHFFFAOYSA-N 452.849 5.994 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 224019032 UFRPBJZJENGOHO-MRXNPFEDSA-N 467.462 5.559 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COc1ccccc1 224092245 KDQFXXNJFBTANM-UHFFFAOYSA-N 459.929 6.972 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224114622 ATBGMJDULLOLSF-HSZRJFAPSA-N 459.055 5.439 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 224156254 YTKCWFYFNCZKGC-AREMUKBSSA-N 495.088 5.740 0 40 JKAB COc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1COc1ccc(-c2ccccc2)cc1 224217871 QNNPOMJLKOLYDC-UHFFFAOYSA-N 461.920 6.986 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 224289816 PDWBQKPRFULPRR-AREMUKBSSA-N 478.633 5.474 0 40 JKAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccc2ccccc2c1 224317026 OAKXKXVLJZGTQP-UHFFFAOYSA-N 466.581 5.385 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 224368801 PADYMZUMUGJLAK-RUZDIDTESA-N 466.984 5.188 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 224381126 IVFAJLYASFCRFF-UIOOFZCWSA-N 483.593 6.340 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224445656 OCRQHDYTIZYPSU-DQEYMECFSA-N 459.546 6.057 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 224477298 DMYYGGDQHUNHTQ-XMMPIXPASA-N 491.459 5.855 0 40 JKAB CN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc3c4c(cccc24)CC3)S1(=O)=O 224568945 CEGUZDWKCDGWQF-UHFFFAOYSA-N 466.562 5.116 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccc2ccccc2c1 224645067 BRZNDGQXPVHNOJ-UHFFFAOYSA-N 484.571 5.919 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccccc3)o2)N1c1ccc(Oc2ccccc2)cc1 224649398 OWZBDBPFJSSDOG-VMPREFPWSA-N 489.600 7.311 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224668169 UOOOOUHUWJOUSI-JOCHJYFZSA-N 481.489 5.806 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cc(C)[nH]c3C)cc2)cc1 224728744 VYMNRYYWSKYCEJ-IZZNHLLZSA-N 470.598 6.005 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224732476 GAFCKGXKIBEJCG-GOSISDBHSA-N 477.432 5.547 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224806312 NUIDVHLLASFBHN-PMERELPUSA-N 498.667 5.690 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224845625 SXCHHOHFPSLVIE-HHHXNRCGSA-N 472.629 5.155 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224859588 KJMKFSKQLLPWEB-SSEXGKCCSA-N 482.668 5.853 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(F)c(C)c1 224893379 HVTUOFVZXDWZGR-LOSJGSFVSA-N 458.562 5.506 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2ccc(C)cc2)cc1 224906660 AWOAECRQTTVUNN-UHFFFAOYSA-N 495.670 5.151 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224945096 XMKRFNNMHFLCKL-ZDUSSCGKSA-N 476.231 5.786 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1C 225065787 IEKNSKMIYMLCIN-RUZDIDTESA-N 450.623 5.247 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2sccc2C)ccc1NC(=O)C(C)(C)C 225091511 MXNMIJMBIFITOF-LEWJYISDSA-N 480.659 5.622 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 225097397 UVEIRZFKMIWXOB-SANMLTNESA-N 478.677 5.928 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 225148573 LORVSKLMGXHAJF-RUZDIDTESA-N 471.041 5.592 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1C 225154576 YWQYELSEIYQINC-UIOOFZCWSA-N 473.646 5.832 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F 225228917 HHNDTEHIFMWLRM-QGZVFWFLSA-N 495.458 5.155 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225271942 SXRQOOOTCQMQBU-HOTGVXAUSA-N 485.839 5.666 0 40 JKAB O=C(CCc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 225329346 KBUWZOSWUGQEFV-UHFFFAOYSA-N 455.407 5.129 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225332635 KUCPBOFIHREQNG-SJORKVTESA-N 499.866 6.138 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1 225582466 JDGGGRHPTRXAKT-UHFFFAOYSA-N 477.432 5.545 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)c1 225628080 XAXNJWZDDKESPK-SXOMAYOGSA-N 489.689 5.699 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F 225709484 YTCIOZFLKGHBIW-QGZVFWFLSA-N 495.458 5.011 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 225721300 KQEVGXNITLNLOF-QRWLVFNGSA-N 469.384 5.233 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3c(C)cccc3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 225853903 HJSLNJATMDQUIO-UHFFFAOYSA-N 478.639 6.294 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(C)COC(c3ccc(Br)cc3)OC2)c2ccccc12 225918941 DEBRXSAGEUOXLG-UHFFFAOYSA-N 498.417 6.328 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)Cc2ccccc2)c1 225936290 ZFNPZMROHHJZGW-FQEVSTJZSA-N 471.022 5.025 0 40 JKAB Cc1nc(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)c2)cs1 226084288 UIFMOLIGKMUMQF-UHFFFAOYSA-N 497.573 5.076 0 40 JKAB Cc1cc(OC(=O)CCCCCOCC(=O)Oc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl 247853259 BMUHQTAJKMSBKH-UHFFFAOYSA-N 467.389 6.315 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccccc4)N4c5ccc6ccccc6c5C=C[C@H]4[C@@H]3C2=O)c(C)c1 247889812 UYDRRVYKOISVMA-KRCBVYEFSA-N 498.582 5.729 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c1 260916543 JILADILUZUTOIN-STZQEDGTSA-N 472.536 5.043 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1NC(=O)c1ccccc1 408550013 APTGZQYASRYUHK-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)cc2F)cc(Br)c1OCC 408617660 DANCZLJXFWMOFZ-UHFFFAOYSA-N 461.125 5.400 0 40 JKAB CCn1c(S/C(=C\c2cn(C(C)C)c3ccccc23)C(=O)O)nnc1-c1ccc(Cl)cc1 408630687 ADZOBQMLOTZBIT-BKUYFWCQSA-N 466.994 6.372 0 40 JKAB COc1ccc(C(=O)C[C@@H](c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408689197 XUAQZQVOONCKBG-QHCPKHFHSA-N 473.388 5.554 0 40 JKAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC(C)C)cc2)c1 408694421 GLLIAWNXUQOVQM-UHFFFAOYSA-N 486.615 5.257 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704362 MNCBBNCEJBENPG-HSZRJFAPSA-N 490.934 6.385 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(Cl)cc3)sc2c1 408748388 ACQKZGQYUZQSKU-WZBLMQSHSA-N 452.988 5.554 0 40 JKAB Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 408906689 DDWXQGRJCMGTJW-UHFFFAOYSA-N 461.008 5.488 0 40 JKAB COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(N3Cc4ccccc4C3)cc2)cc1 408970052 ZHUWCWAWOCKMSR-UHFFFAOYSA-N 481.552 5.085 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2C)c2ccc(C)c(C)c2)cc1 409027492 JBZSQXYCWFBQTG-UHFFFAOYSA-N 496.698 5.165 0 40 JKAB CC(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409051414 CIQROTBSYBDHFW-DOYIBCCVSA-O 481.403 5.133 0 40 JKAB COc1cc(CNc2cccc(C)c2)cc(Br)c1OCc1ccc(Br)cc1 409118213 SWGXCXQXHOQLGX-UHFFFAOYSA-N 491.223 6.720 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3C)n(-c3ccc(OC)cc3)c(=O)c2c1C 409132879 MBAKBGWWIPXFPR-UHFFFAOYSA-N 493.654 5.756 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)C1=O 409136321 YMJJWKCGILDIMX-WOJGMQOQSA-N 452.359 5.564 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409171860 CJCFSFRXISXJHU-YTNBGDRUSA-N 458.989 6.897 0 40 JKAB Cc1s/c(=N\C(=O)C(c2ccccc2)c2ccccc2)n(C)c1-c1ccc(Br)cc1 409197249 ZSWDSZFTLDHJQV-RFBIWTDZSA-N 477.427 6.084 0 40 JKAB Cc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)c(Cl)c2)C1=O 409213167 SPWZKKNFVVKFBS-LZYBPNLTSA-N 465.756 5.086 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1 409272136 OWGYVBJQTARFJV-UHFFFAOYSA-N 454.954 5.685 0 40 JKAB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccc(Cl)c(Cl)c1 409347030 NBLHVIGLQFRTDK-VQHVLOKHSA-N 467.809 5.397 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cc(F)ccc1C 409359376 NMSXGOCQYXVDFD-UHFFFAOYSA-N 464.566 5.517 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 409409031 FXHKLZOONICFDS-UHFFFAOYSA-N 479.385 5.672 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)CO[C@H]1c1cccc(OCC(=O)N(C)C)c1 585293420 WKIWSQZYXLXOKT-WXVUKLJWSA-N 450.406 5.978 0 40 JKAB CCC(CC)NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CCC(C)C)CCOCCO2 643579906 KJMPDMOSYHLCKU-UHFFFAOYSA-N 466.666 5.453 0 40 JKAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Br)cc4)c3N2)c1 676216 XQCNQWJKGXKCTR-QZTJIDSGSA-N 495.299 5.567 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccc(C(C)C)cc2)cc1 921435 PFNNQABVMOBICF-MHZLTWQESA-N 486.616 5.446 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)cc1 925207 RPEWPDIAMYJMDS-UHFFFAOYSA-N 458.587 5.047 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=O)COc4ccc(Br)cc4)c3)oc2c1 989759 QXKQGIVHKVGJJA-UHFFFAOYSA-N 451.320 5.892 0 40 JKAB Cc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1C 1333221 JMDOOLJUUGJKLF-VWLOTQADSA-N 454.505 5.259 0 40 JKAB CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)c4ccc(-c5ccccc5)cc4)n3)ccc21 1366081 UYXZWZBJUICOFH-UHFFFAOYSA-N 475.595 5.052 0 40 JKAB Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3ccc(I)cc3C)sc2n1 1439227 VLDGOZYWMBBVNT-UHFFFAOYSA-N 491.276 5.371 0 40 JKAB Cc1ccc(/C=C2\CCCC3=C2N=C2SC=C(c4ccc(C)cc4)N2[C@@H]3c2ccc(C)cc2)cc1 1841211 YZZGODANIMLAAS-PTEVRWOPSA-N 474.673 8.592 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccccc1C 1895555 MVOJWCIVUFEXNM-UHFFFAOYSA-N 456.494 5.711 0 40 JKAB biogenic CCc1ccc(C(=O)N2c3ccc([C@]4(C)CC(C)(C)Nc5ccccc54)cc3C(C)=CC2(C)C)cc1 2069032 NVXLMLINKBKLDC-XIFFEERXSA-N 478.680 7.992 0 40 JKAB CCCCc1ccc(-c2csc(NC(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C(=O)OCC)cc1 2109098 OPVPUNRPNYVSGT-NHCUHLMSSA-N 483.630 6.320 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CC[C@]5(O)CCCC[C@@H]5C4)c(C)c3cc2c1-c1ccccc1 2110730 KIBAFRAWLLRTNG-JPZYQRIQSA-N 499.607 5.909 0 40 JKAB biogenic O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(OCc3c(Cl)cccc3Cl)cc2o1 2112922 QEOYHBDGERTIQV-UHFFFAOYSA-N 465.288 6.452 0 40 JKAB biogenic Cc1cccc(NC(=O)c2c(N)n(-c3ccc(Br)cc3)c3nc4ccccc4nc23)c1 2295448 ZJKAVBDRICYTEZ-UHFFFAOYSA-N 472.346 5.479 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)c1ccccc1 2337431 SHAVBJGAKXYWNS-JOCHJYFZSA-N 491.012 5.704 0 40 JKAB O=C(CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)Nc1cccc(C(F)(F)F)c1 2356502 IUGBPPZEWIJBHA-UHFFFAOYSA-N 488.918 6.598 0 40 JKAB COc1ccc(CCNc2nc(SC(C)C)nc3sc4c(c23)CC(C)(C)OC4)cc1OC 2402019 OIZIJIVRZKQTLF-UHFFFAOYSA-N 473.664 5.715 0 40 JKAB O=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc(-c2ccc(Br)cc2)o1 2412594 IFKHXQYGQFKHSV-UHFFFAOYSA-N 493.744 7.423 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(Cc2ccc(F)cc2)c2nc3ccccc3nc12 2417423 VKQDLXSCMXURRA-GOSISDBHSA-N 467.548 5.105 0 40 JKAB CCCn1nc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c2cc3cccc(C)c3nc21 2442318 QLVLRSPSEZVENA-UHFFFAOYSA-N 476.577 5.751 0 40 JKAB Cc1ccc(-c2nnc(Nc3cccc4ccccc34)c3ccccc23)cc1S(=O)(=O)NC(C)C 2590825 NZBFPLYIGPEONS-UHFFFAOYSA-N 482.609 6.189 0 40 JKAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(N2CCOCC2)cc1 2617796 CBKVHQRZAABIIW-FQEVSTJZSA-N 455.908 5.271 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nc2ccccc2c1=O 2633392 HQMAXOYHSDRWOB-UHFFFAOYSA-N 470.598 5.665 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3ccc4c(c3)OCCO4)cc2)cc1 2655013 XSXLWQMOWPSZSO-UHFFFAOYSA-N 463.599 6.669 0 40 JKAB O=C(c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1 2740209 ZKOQVYUKIUWJCB-UHFFFAOYSA-N 480.370 6.310 0 40 JKAB COc1cccc(-n2c(S)nnc2-c2ccc(OC)c(COc3ccccc3Cl)c2)c1 2793483 WVCNHWNGUDJQSZ-UHFFFAOYSA-N 453.951 5.473 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)COc3c(C)ccc(C)c3C)c2C(=O)OC)cc1 2889798 QGVYDMJWDVWEAW-UHFFFAOYSA-N 467.587 5.933 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)nc2-c2ccc(C)cc2)cc1 3033886 LBNBOIQCTHJXNM-UHFFFAOYSA-N 460.990 6.207 0 40 JKAB O=C1OC(c2ccc(I)cc2)=N/C1=C/c1ccc(OCc2ccccc2)cc1 3087415 SSVMLNJMYDWRQV-KGENOOAVSA-N 481.289 5.215 0 40 JKAB Brc1ccc(CSc2nnc(SCc3ccc(Br)cc3)s2)cc1 3157708 QGTKINIFEXHRFN-UHFFFAOYSA-N 488.295 6.648 0 40 JKAB c1ccc(-c2ccc(-c3csc4ncnc(Sc5nnnn5-c5ccccc5)c34)cc2)cc1 3208050 BBDJZEMONWIKFL-UHFFFAOYSA-N 464.579 6.152 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 3210018 WOFOLNWSJKSBRL-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](OC(=O)c2cccs2)c2ccccc2)sc2c1CC[C@@H](C)C2 3258795 JESZMGVRAXLMDM-VFNWGFHPSA-N 483.611 5.648 0 40 JKAB CC(=O)c1sc2nc(CSc3nnc(-c4cccnc4)n3[C@H]3CCCC[C@H]3C)[nH]c(=O)c2c1C 3332836 JKHVORWAEVWPHG-DYVFJYSZSA-N 494.646 5.193 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccccc3cc2OC)sc2c1CC[C@@H](C)C2 3334414 UYANXPAIENUXGN-OAHLLOKOSA-N 481.570 5.007 0 40 JKAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1c(C)cc(C(C)(C)C)cc1C 3334592 JRSVALKKNFITBX-QFIPXVFZSA-N 462.055 5.849 0 40 JKAB COc1ccc(C(C)=O)c(Oc2nc(CSc3ccccc3)nc3sc4c(c23)CCC4)c1 3334715 WNWSTHPKJDGUHG-UHFFFAOYSA-N 462.596 6.476 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CC(c1ccccc1)c1ccccc1 3380608 WQQLFZZDSYUPSP-UHFFFAOYSA-N 474.910 5.978 0 40 JKAB Cc1ccc(-c2nc(COC(=O)CSc3nc4ccccc4c(=O)n3CCC(C)C)cs2)cc1 3407697 ZHXHXBBBVCOEAN-UHFFFAOYSA-N 493.654 5.710 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1 3655493 FPDKXLHTYFMOID-SFHVURJKSA-N 461.945 6.648 0 40 JKAB COc1ccc(C)cc1NC(=O)CSCCCCSCC(=O)Nc1cc(C)ccc1OC 4118531 USECYXAWULXJST-UHFFFAOYSA-N 476.664 5.144 0 40 JKAB COc1cc(/C=C/C(=O)NC2CCCCCC2)cc(Br)c1OCc1ccccc1 4352807 BUPOIDPMZSLJSI-BUHFOSPRSA-N 458.396 5.889 0 40 JKAB CO[C@H]1C[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@H](C)C1=O 5014961 KGBLDPDOHCHVMI-LYQUJPMRSA-N 456.755 8.082 0 40 JKAB CCN(CC)CCCN(C(=O)c1ccc(OC)cc1)c1nc(-c2ccc(OC)cc2)cs1 6511304 DHKXDKGYBXRXQV-UHFFFAOYSA-N 453.608 5.206 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2Br)c(OC)c1 8427441 PVWQOOUFHDOACW-QFIPXVFZSA-N 471.782 6.475 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCCC3 8432268 GPOPUUBDGKXDDR-UHFFFAOYSA-N 470.660 5.601 0 40 JKAB CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(F)cc1)c1ccccc12 8439235 ZKNCKKBHCUJEIU-UHFFFAOYSA-N 455.507 5.791 0 40 JKAB CCn1c(CN2CCCCCC2=O)nnc1S[C@H](C(=O)Nc1cc(C)cc(C)c1)c1ccccc1 8719258 RKEBYPWHHIZFCI-VWLOTQADSA-N 491.661 5.290 0 40 JKAB O=C(O[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc(CO)cc1 8825850 UACIYTCOXUICGK-FQEVSTJZSA-N 463.839 5.388 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)cc2ccccc2c1Br 8833220 UUQWYGGDQVYOMV-UHFFFAOYSA-N 484.202 6.045 0 40 JKAB C[C@H]1[C@H](c2ccccc2Oc2cccc(C(F)(F)F)c2)c2cc3c(cc2O[C@@]1(C)O)OCO3 8857203 MBCSENMNAYNPJH-JKSZXPKPSA-N 458.432 6.095 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1sc2ccccc2c1Cl 8861489 DHXOJPLAGCDKRF-UHFFFAOYSA-N 468.987 5.558 0 40 JKAB O=C1/C(=C/c2ccccc2)N=C(c2ccccc2)N1c1nc2cc(Cl)c(Cl)cc2s1 8894571 DZMJQFFQVNGXHR-ODLFYWEKSA-N 450.350 6.438 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 8902811 CYVONADHVRRQJF-NSHDSACASA-N 476.341 5.854 0 40 JKAB O=C(OC1CCCCC1)c1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1 8904076 OXNDHZKHUMWORA-UHFFFAOYSA-N 452.348 6.344 0 40 JKAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8918347 OUODOLBZFIQGCL-LJAQVGFWSA-N 478.552 5.223 0 40 JKAB biogenic COc1ccc(C2(CN(C)CC[C@@H](c3ccccc3)c3ccccc3O)CCCC2)cc1OC 9041712 AWGOZTQYTOGBDK-VWLOTQADSA-N 459.630 6.375 0 40 JKAB CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 9051714 ZHWAHYGYJZZAAF-UHFFFAOYSA-N 473.023 5.442 0 40 JKAB Cc1ccc(C)c(CSc2nc(-c3ccccc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116433 KRWZUPIWZJQVIH-UHFFFAOYSA-N 455.583 5.945 0 40 JKAB COc1ccc(OC)c(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccccc3)n2)c1 9185081 DKWARMFETWIUOV-UHFFFAOYSA-N 485.569 5.218 0 40 JKAB O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)c1nn(-c2cccc(Cl)c2)ccc1=O 9206224 RNHJSOUCTABGRN-UHFFFAOYSA-N 487.874 5.255 0 40 JKAB COCCn1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2sc(C)c(C)c2c1=O 9254474 RYOZVZIRWBCVRD-GOSISDBHSA-N 493.654 5.508 0 40 JKAB CCOc1cccc(C(=O)Nc2ccc(-c3nc4cc(C(=O)c5ccccc5)ccc4[nH]3)cc2)c1 9310112 GVKDJSIKAQGWSY-UHFFFAOYSA-N 461.521 6.112 0 40 JKAB CCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OCC 9374831 RGBMZTFLYFVFBN-QOMWVZHYSA-N 496.632 6.215 0 40 JKAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 9415046 DUFFWINCABAFSR-ZDUSSCGKSA-N 488.963 5.127 0 40 JKAB O=C(CCC(=O)c1cccs1)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 9444340 UUDUOBGRINBOOR-UHFFFAOYSA-N 482.505 5.169 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(Cl)c2)s1 9463909 HRSILVYKPYKNRS-WIYYLYMNSA-N 459.796 6.715 0 40 JKAB Cc1ccc2cc(CN(C(=O)c3ccccc3Br)c3ccccc3C)c(=O)[nH]c2c1 9464020 GQELSEPCOGSFAI-UHFFFAOYSA-N 461.359 5.754 0 40 JKAB CCCCOc1ccccc1C1C(C(=O)OCC)=CN(Cc2ccc(Cl)cc2)C=C1C(=O)OCC 9498246 BQRASBOROQASPE-UHFFFAOYSA-N 498.019 6.012 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1Sc1c(-c2ccccc2)c2ccccc2[nH]c1=O 9503338 ITALFHZHLNXICU-UHFFFAOYSA-N 474.973 5.707 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nccn2C)cc1 9580099 XJCWCMLMBHCNCG-XMMPIXPASA-N 456.571 5.052 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)c(Cl)c4)c3C)no2)c1 9597837 OUECAQBFICOWID-UHFFFAOYSA-N 471.344 5.771 0 40 JKAB COc1ccc(-n2c(SCCC(C)=O)nnc2-c2ccc(Br)cc2)cc1Cl 9646602 RPOKGATYEAEGCA-UHFFFAOYSA-N 466.788 5.430 0 40 JKAB Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 9662495 XZEQEZTVLFFCTE-UHFFFAOYSA-N 454.599 6.333 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c1C 9664154 XEFNWZUHBBRMRA-UHFFFAOYSA-N 463.006 5.994 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)Nc1ccc(F)cc1Cl 9666038 GEFZRROQJMKKBJ-UHFFFAOYSA-N 474.895 5.736 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N[C@H](C)c3ccc(F)cc3)n2C2CCCCC2)c1 9672593 WVOFKLXUUSKJCP-GOSISDBHSA-N 497.640 5.513 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)N(C)[C@@H](C)c2ccc(F)cc2)nnc1-c1cccnc1 9965860 FTPPDUQYTCXOOW-IBGZPJMESA-N 489.620 5.904 0 40 JKAB Nc1nc(-c2ccc(OCc3ccccc3F)cc2O)c(-c2ccccc2)c(C(F)(F)F)n1 11866326 RYQJOKZKOYTKSW-UHFFFAOYSA-N 455.411 5.835 0 40 JKAB biogenic COc1ccc(C(=O)Nc2c(-c3cc(=O)oc4cc5c(cc34)CCC5)oc3ccccc23)cc1OC 11866372 KSFNTBHOERHTRZ-UHFFFAOYSA-N 481.504 5.964 0 40 JKAB biogenic Cc1cccc(-c2nnc([C@@H](C)OC(=O)C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)o2)c1 12336154 HMMQGLAOANQEOG-MRXNPFEDSA-N 487.478 5.220 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12 12475831 MNCWJDLWTUJJIO-MUUNZHRXSA-N 469.585 5.522 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@H](c2ccccc2)c2ccccn2)cc1 12562046 CTSBPBWSALPIMX-AREMUKBSSA-N 472.566 5.243 0 40 JKAB C[C@@H]1CCC[C@@H](NC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)[C@@H]1C 12564681 LDDULYDQHBSECT-DNVFCKCGSA-N 466.626 5.360 0 40 JKAB Brc1ccc(SCc2nc(NCc3ccccn3)c3c4c(sc3n2)CCCC4)cc1 12566028 OMTMAEUACNYGBL-UHFFFAOYSA-N 497.487 6.632 0 40 JKAB C[C@@H]1CCc2c(sc3nc(COC(=O)c4c5c(nc6ccccc46)CC[C@@H](C)C5)[nH]c(=O)c23)C1 12624390 LPKYUWHVYPRSQK-HUUCEWRRSA-N 473.598 5.139 0 40 JKAB Cc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2Cl)cc1 12624683 VTFACHHGXUPIDR-UHFFFAOYSA-N 484.408 5.409 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](C(=O)O)[C@H](C)CC 12659237 JHROCXRVEIGATO-BFTINFCKSA-N 451.648 5.035 0 40 JKAB biogenic Cc1cc(C)c2cc(CN(Cc3ccccc3Cl)C(=O)NC3CCCCC3)c(=O)[nH]c2c1 12705513 TVFPSLVWXDSLRK-UHFFFAOYSA-N 451.998 5.843 0 40 JKAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc4nc(C)oc4c3)[C@H]2c2ccccc2OC)cc1 12739180 QKPWCZZJZKQMLU-AJTFRIOCSA-N 485.540 5.276 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4c(Cl)cccc4Cl)cc3N2)cc1 12850725 BXACOZOCTMIUEI-RDJZCZTQSA-N 469.294 6.411 0 40 JKAB CC(C)Cc1cc(C(=O)O[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c2ccccc2n1 12880594 IJYLQPIPTFDVHK-SANMLTNESA-N 462.565 5.919 0 40 JKAB O=C(CN1CCN(C(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1)Nc1ccccc1Cl 12911504 UZYNOOHRIBFWKW-UHFFFAOYSA-N 492.790 5.303 0 40 JKAB Cc1ccc(-c2nc(CSc3nnc(Cc4cccs4)n3CCc3ccccc3)no2)cc1 12918594 GRDPVLMEHCGQPH-UHFFFAOYSA-N 473.627 5.824 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)c(Br)c1 12945306 DVIUIGRFKVQZJM-UHFFFAOYSA-N 471.273 5.142 0 40 JKAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1OC 13109508 IPBNIDKNMDXSRT-UHFFFAOYSA-N 482.584 5.347 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)n2)c(OC)c1 13117207 RKMXOKQENCAYIW-UHFFFAOYSA-N 493.614 5.016 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C\Nc3ccccc3N3CCCCC3)c3ccccc3C2=O)cc1 13149887 JHQKTDPCPWTQSG-QQTULTPQSA-N 467.569 5.716 0 40 JKAB COc1ccc(Cl)cc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1cccs1 13497684 QXDJEZXPLPPOMO-QHCPKHFHSA-N 489.062 5.847 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499459 VBPWSCUBQQLCEL-HHHXNRCGSA-N 484.648 5.790 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499525 HCFTUTPXYOHRQJ-RUZDIDTESA-N 474.609 5.059 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2n1CC(=O)N1[C@@H](C)CCC[C@H]1C 13562426 GLEMKFRBIQEGSR-BGYRXZFFSA-N 492.689 5.681 0 40 JKAB CN(C)CCCn1c(-c2ccccc2)c(-c2ccccc2)c2c1ncn1nc(-c3ccncc3)nc21 13575583 WQVVFHBNNDWMJT-UHFFFAOYSA-N 473.584 5.427 0 40 JKAB C[C@]1(c2ccc(Br)cc2)Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 13616378 DJNWCBDEWZCGRT-FYYLOGMGSA-N 498.218 6.628 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2F)cc1 13670804 SYAJZDPNQNEERF-FQEVSTJZSA-N 482.621 5.504 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@H]1c1ccc(C)cc1 13712938 HCTXSTUVPAZHPI-ZEQRLZLVSA-N 456.546 6.007 0 40 JKAB CC[C@@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)N(c1ccc(C)cc1)S(C)(=O)=O 13713926 XZHFAFKQMKUINS-QHCPKHFHSA-N 463.603 5.306 0 40 JKAB CC[C@@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714989 DESKARCDZKENNZ-QFIPXVFZSA-N 484.021 5.651 0 40 JKAB Cc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5cccnc5)nc4c32)cc1 13815855 SARZYFFJDIYQSV-QHCPKHFHSA-N 471.524 5.275 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCC(C)C)c1 13942430 AICTYEDWKNWRPC-NDEPHWFRSA-N 454.570 6.443 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1 14007053 KLLFQBRDRCSTLH-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB CN(CCCOc1ccccc1-c1ccccc1)CCCOc1ccccc1-c1ccccc1 14083993 WWAYPYBGTFTHHX-UHFFFAOYSA-N 451.610 7.190 0 40 JKAB COc1ccc([C@H](NC(=O)CN[C@H](C)c2ccccc2Br)c2ccccc2)cc1 14138668 RICLYWOPPCNCEX-MZNJEOGPSA-N 453.380 5.014 0 40 JKAB Cc1ccc(-c2cc(C)nc(SCC(=O)Nc3ccc(I)cc3)n2)cc1 14152936 SIJWHRMHQSMWDQ-UHFFFAOYSA-N 475.355 5.096 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(Br)c4)ccc3O)nc2c1 14275170 ZHBNLOFPAJEINC-UHFFFAOYSA-N 496.386 5.652 0 40 JKAB CCNC(=O)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(C(C)(C)C)cc1)CC2 14357540 GGXKEYPDAWHTHM-ONZPZFSWSA-N 499.611 5.410 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)c3ccccc3n2)cc1 14622943 RDLQMWIXPGWWQC-UHFFFAOYSA-N 466.946 5.220 0 40 JKAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)COC(=O)/C=C/c1cccc2cccnc12 14812638 WXOUDEHBOCHEEE-NTEUORMPSA-N 460.917 5.363 0 40 JKAB CCCCCc1nnc(NC(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)s1 15324539 IQBYJZDRZLHEQY-XMSQKQJNSA-N 468.648 5.764 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)CCSc1ccc(Cl)cc1 15913743 QSFVBCQTQVTBOH-UHFFFAOYSA-N 495.453 6.224 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)sc3c2CC[C@H](C(C)(C)C)C3)c(C)c1 15946064 LCZWCOJJELPDHU-IBGZPJMESA-N 483.678 5.039 0 40 JKAB CCOc1ccc(N2C[C@H](C(=O)N(Cc3ccccc3)c3nc4c(C)cccc4s3)CC2=O)cc1 16044866 OBFBGGQRQXUBFL-OAQYLSRUSA-N 485.609 5.590 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)c3)nc2c1 16610928 KJKRORPADDZHDY-ZGUWOUCSSA-N 490.028 7.188 0 40 JKAB Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OCc3ccccc3)c2)nc1 16737297 WJWPRCAOQGOTEV-HHHXNRCGSA-N 474.516 5.825 0 40 JKAB Clc1ccc(SCc2nc(Nc3cc(Cl)ccc3Cl)c3c4c(sc3n2)CCC4)cc1 16756565 PLKRGHSHTNZHFV-UHFFFAOYSA-N 492.884 8.176 0 40 JKAB CCc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(OC)c4)C3)nc3ccccc32)cc1 16902478 DROFHGJBOTVPRY-OAQYLSRUSA-N 455.558 5.207 0 40 JKAB Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)c(Cl)cc12 19132749 AJLBZQCTIIGURG-QHCPKHFHSA-N 457.910 5.240 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20042837 OSMMDZJMQRASLI-HSZRJFAPSA-N 491.440 5.765 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C(=O)O)c(Cl)cc3Cl)o2)cc1Cl 20145463 UYAGLZSRDNVQTA-FNORWQNLSA-N 450.705 6.565 0 40 JKAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3o2)c1 21579647 OBLQOYKFASOEBU-UHFFFAOYSA-N 453.523 5.783 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 22522977 DYBLFRIEXILZMN-RUZDIDTESA-N 466.603 5.322 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1C 22537498 DPLQXAQHYAGUDK-LJQANCHMSA-N 487.021 5.322 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc3ccccc3c2)cc1 22714258 JQKXSFJTUPXXBR-UHFFFAOYSA-N 478.375 7.170 0 40 JKAB Cc1nn(C)c(C)c1Cc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 22742171 FFRXZCKCHXUZAO-UHFFFAOYSA-N 484.625 5.334 0 40 JKAB COCCn1c(SCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)nnc1-c1ccccc1 24299936 NSHFQRHUWVJAEU-VWLOTQADSA-N 477.561 5.631 0 40 JKAB C[C@H](OC(=O)COc1ccc(Nc2ccccc2)cc1)C(=O)c1ccc(Br)cc1 25055847 RWSPKTANBGMTNZ-INIZCTEOSA-N 454.320 5.386 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)COc1c(C)cc(Cl)cc1Cl 26124655 FZIMABXRDOYNQZ-UHFFFAOYSA-N 475.763 6.015 0 40 JKAB COc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCCCC2)c(OC)c1 26770879 UFGKQZNFFZXSAQ-RUZDIDTESA-N 464.631 6.210 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)c3cccc4cccc2c34)cc1 28914509 WLYDJQISWNYVDZ-SANMLTNESA-N 461.521 5.187 0 40 JKAB Cc1nnc2sc(-c3ccc(CNC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3)nn12 32579638 PTDJPRIPBOYAKB-UHFFFAOYSA-N 494.374 5.114 0 40 JKAB FC(F)Oc1ccccc1/C=C(/c1nc(-c2ccccc2)cs1)c1nnc2n1CCCCC2 33557444 LDJHSWAGAOZCIU-XDJHFCHBSA-N 464.541 6.318 0 40 JKAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)c1 33760302 IJBZXKRPYHGVDQ-MRXNPFEDSA-N 491.034 5.119 0 40 JKAB COc1ccc([C@@H]2[C@@H](c3ccccc3)[C@](O)(c3ccccc3)[C@@]3(O)c4ccccc4C(=O)[C@H]23)cc1 34888801 MHKQZXSVQZIDFQ-UWLRILINSA-N 462.545 5.164 0 40 JKAB CCCCc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)cc1 35042911 LESQAQYWVXILIL-HMAPJEAMSA-N 471.409 7.678 0 40 JKAB Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(C(C)(C)C)cc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 35147335 QFLKGIWUAGWSLX-AREMUKBSSA-N 465.553 6.131 0 40 JKAB CCNC(=O)N1C[C@@]2(CC[C@@H]3[C@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)OC1(C)C 36367777 AUHGSFJWFOFKRZ-KDKBHBTRSA-N 472.670 5.229 0 40 JKAB biogenic Brc1cccc(-c2csc(-c3ncc(-c4cccc(Br)c4)s3)n2)c1 44827464 SOYRYMALUOZTID-UHFFFAOYSA-N 478.234 7.126 0 40 JKAB C[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)OC(C)(C)C)c1ccc(S(C)(=O)=O)cc1 58024284 VKWLCNQQTPKGII-INIZCTEOSA-N 468.575 5.081 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3o2)cc1 59477610 YCQSOHLDSJECLQ-OBGWFSINSA-N 462.549 7.704 0 40 JKAB COc1cc(Cl)cc2cc(/C=C/C(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)oc12 67339495 RARDFBULJYHRNW-AATRIKPKSA-N 492.906 6.813 0 40 JKAB CCc1ccc(-c2nn(-c3ccccc3)cc2CN(CCO)C(=S)Nc2ccccc2)cc1 71195306 VTTHVTYWECWXCN-UHFFFAOYSA-N 456.615 5.293 0 40 JKAB Cc1ccc(C)c(-n2nnnc2SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1 73667026 FMJNMGLYIZGYLY-UHFFFAOYSA-N 452.624 5.555 0 40 JKAB O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)c1ccccc1SCc1cccs1 96924959 WLKROZNAEGSUAV-CPNJWEJPSA-N 486.665 5.568 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N[C@@H](c4ccc(C(C)(C)C)cc4)C3=C(O)C2)cc1 101956711 XDTGDEJLEUTKRX-PBBNMVCDSA-N 452.598 7.622 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccccc4)N4c5ccc6ccccc6c5C=C[C@@H]4[C@@H]3C2=O)cc1 103512017 XRMGIPUNQCJPDW-AIQXTLEGSA-N 484.555 5.421 0 40 JKAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)o2)c1 107668270 DMZUYJKDTHMAOW-UHFFFAOYSA-N 469.563 5.068 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1sc2cc(Cl)ccc2c1Cl 107720399 ZNOVPOLJDFHTTA-UHFFFAOYSA-N 477.394 6.087 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(OC(C)=O)[C@H](C)OC(C)=O)C1 118913961 NNYJGPIGVZVGNC-LPDNBUKNSA-N 462.627 5.214 0 40 JKAB biogenic,in-vitro CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 118918092 FASZIBYTQUHVDL-RVGNKCLJSA-N 497.720 6.332 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c1 215055561 UNNFBKOLIPWYLZ-OEAKJJBVSA-N 494.410 6.573 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 222553311 AXGJNWPLTFHYOB-HXUWFJFHSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 222703830 QQXROQVVSYTDQJ-FQEVSTJZSA-N 473.803 5.660 0 40 JKAB Cc1ccc(C(=O)NCc2cccc3ccccc23)cc1S(=O)(=O)Nc1cccc(C)c1C 222849528 CAKLNQHRRYNDHX-UHFFFAOYSA-N 458.583 5.496 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3cccc4ccccc34)ccc2C)c1 222849714 PJYMEARZDZEHOS-UHFFFAOYSA-N 458.583 5.496 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223132263 RQDHFDQNFFRVOA-SANMLTNESA-N 463.021 5.295 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)ccc1Cl 223182905 DDXOGOGVJMHTCS-KRWDZBQOSA-N 469.006 5.429 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 223331288 LPUGYASDOLCHEE-KRWDZBQOSA-N 467.462 5.728 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 223373972 ALVZNMVHRFGERH-RUZDIDTESA-N 494.657 5.392 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 223419766 ZALRUGRFQSUAQJ-FGZHOGPDSA-N 480.630 5.436 0 40 JKAB O=C(NCCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223490878 AXHHFMPUKOGZAS-PMERELPUSA-N 480.583 5.497 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1 223790982 LILFPLUGWKVMRF-CLJLJLNGSA-N 454.599 5.757 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 223791238 QGIUWLICPXAXBG-QFIPXVFZSA-N 465.034 5.436 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223809059 AOCJDGZVPWFLCW-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 223815299 NIGHNWURMPNNMR-IBVKSMDESA-N 497.466 6.091 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223831187 BIMRGJUEGRMVPR-URLMMPGGSA-N 490.632 6.601 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 223883425 ANAVLNSDZPPXHU-QHCPKHFHSA-N 463.449 5.958 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccc(C)cc1 224290150 OAFDCOBGVOQFAC-MHZLTWQESA-N 492.660 5.783 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224312060 QCNPPLMZWQEGRL-MRXNPFEDSA-N 485.452 5.555 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2ccco2)N1c1ccc(Br)cc1 224490988 UFYFOHKYBDBAPE-FCHUYYIVSA-N 479.403 5.464 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(OCC)c(COc3ccc(Cl)c(C)c3)c2)cc1 224548269 XRVUUYGRYMUQSD-UHFFFAOYSA-N 451.994 7.221 0 40 JKAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224596551 YJEHBELGCPEFST-OAQYLSRUSA-N 467.462 5.213 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224786281 FDJPRPCVSNICHN-NDEPHWFRSA-N 472.629 5.101 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224793418 MNHJOADLHABDGM-SANMLTNESA-N 463.021 5.356 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 224815332 NUJCXXFNYVBPBO-HNNXBMFYSA-N 471.425 5.309 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C)cc2C)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224821970 KJIOZQQVOGTCGU-UHFFFAOYSA-N 466.603 5.084 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224837716 GNGWKRCYKNKRPJ-OAQYLSRUSA-N 454.586 5.159 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224946092 COYQKRPFAJWBOS-UHFFFAOYSA-N 477.314 5.430 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 224947491 NULWMMDHCWIQIA-MRXNPFEDSA-N 453.435 5.419 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 225001673 XVDZDHFRIBIFEM-JOCHJYFZSA-N 458.602 5.161 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 225299660 KBXKXGIWGRXCLJ-QFIPXVFZSA-N 495.422 5.768 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)cc1NC(C)=O 225324526 QDRFPGNFOPLAKI-SVBPBHIXSA-N 497.624 5.325 0 40 JKAB COc1ccc(N2N[C@@](Cc3ccccc3)(c3ccc(-c4ccccc4)cc3)NC2=S)cc1 225350796 PGUBAKAGOMOEJH-NDEPHWFRSA-N 451.595 5.657 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1 225352174 VPJKIATVDPSSGE-CLJLJLNGSA-N 470.598 5.542 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 225627655 MMZANXMUVUKCTE-HNNXBMFYSA-N 471.425 5.308 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 225747967 PXCYEBDDNLNDJJ-GCJKJVERSA-N 479.448 5.711 0 40 JKAB Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225787365 ZLWJDVNKBCFIAT-UHFFFAOYSA-N 487.046 5.997 0 40 JKAB C[C@@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225989293 GUHHVGWCBVDJTL-QGZVFWFLSA-N 492.520 6.351 0 40 JKAB CCN(CCCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1)Cc1ccccc1 257213528 CHYKVUQRTKJEPY-UHFFFAOYSA-N 488.647 5.860 0 40 JKAB O=C(c1ccc2nc(C(F)(F)F)[nH]c2c1)N1CCC[C@H]1c1ccnc(-c2ccc(Cl)cc2)n1 257215185 CPBZFPPUDHXXKQ-IBGZPJMESA-N 471.870 5.669 0 40 JKAB O=C(CC1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1)Nc1ccc2nccnc2c1 257280660 OLUZATNWXGSTCC-UHFFFAOYSA-N 464.569 5.029 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2cc(O)ccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 257292927 QNMHWDAIOJGKDD-CAKYRVLISA-N 471.638 6.385 0 40 JKAB COc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1NC(=O)c1cccc(Cl)c1 408550389 DGXTUMGNGUDEQB-UHFFFAOYSA-N 499.803 5.386 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cccc(Cl)c1N1CCCCC1 408574502 RJBNHOUWOOQMCD-FYWRMAATSA-N 466.006 6.117 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NC(c1ccccc1)c1ccccc1 408582262 CBTAFIBBRZEAEE-UHFFFAOYSA-N 484.621 5.004 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)c(C)c1 408592276 JSIVBHKTOIUKSH-OAQYLSRUSA-N 477.413 5.139 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2ccc(Br)cc2)cc1 408609651 PLLZLNHIWCLXJG-UHFFFAOYSA-N 493.467 5.182 0 40 JKAB CCc1nnc(S/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)O)o1 408632241 PFJHVWYBIPUFEI-BOPFTXTBSA-N 461.337 5.191 0 40 JKAB CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)cc1Cl 408632790 SPXVVHXQKOQEGU-MFOYZWKCSA-N 466.346 5.404 0 40 JKAB CN(C)c1oc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1Br 408633921 NKIMBNUXELTZBK-JYRVWZFOSA-N 470.732 5.029 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408640283 IITKIHLOUSBUCX-MRXNPFEDSA-N 463.361 5.332 0 40 JKAB O=C(COC(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1cccc(C(F)(F)F)c1 408664395 BXVZKEAGIRPYBZ-UHFFFAOYSA-N 496.791 5.278 0 40 JKAB CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408683192 KRXWWZWCXSNXBF-QZTJIDSGSA-N 477.775 5.546 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2ccc(Br)cc2)cc1 408693852 GAIOAPIAEFPLAU-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(Cl)ccc3C)n2)c1 408697146 FAXHMRSRCXOQPP-UHFFFAOYSA-N 497.780 5.920 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5cc(C)ccc5C4=C[C@@H](c4ccccc4)[C@@H]3C2=O)c(C)c1 408731733 MTUPIYYLNQFPEV-VPIUVCPKSA-N 463.533 5.134 0 40 JKAB Cc1ccc2c(Cl)c(C3=N/C(=C/c4ccccc4OC(=O)Cc4ccccc4)C(=O)O3)sc2c1 408848584 XGCXTQTUSQJYQX-HMMYKYKNSA-N 487.964 6.356 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)Cc2ccc(Cl)c(Cl)c2)cc1 409003616 IKKGVHJNJAWBNZ-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409078500 IKGYOMPMPWZDGA-UHFFFAOYSA-N 491.440 5.694 0 40 JKAB O=C1S/C(=C/c2ccc(Br)cc2)C(=O)N1Cc1cccc(Br)c1 409152873 GNIBPKALELXZTP-OQLLNIDSSA-N 453.155 5.448 0 40 JKAB COc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(OC)cc3)s2)cc1 409199151 OAMNPCREGYOLMI-UHFFFAOYSA-N 472.566 6.096 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C(=O)N1Cc1ccccc1 409222586 CDDQYMJYXURGGW-FYJGNVAPSA-N 497.776 5.774 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3/NC(=O)N(Cc4cccc(C)c4)C3=O)cc2Cl)cc1 409234136 MEDRAEZLGODJPH-YDZHTSKRSA-N 481.379 6.282 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(Sc4ccc(C)cc4)cc3)C2=O)cc1 409246426 IFZUOQFHMYPDLV-ULJHMMPZSA-N 461.608 6.570 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cc2cc(Cl)ccc2o1 409356409 GIFAXPNYEBDEFI-UHFFFAOYSA-N 477.373 5.757 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 409357814 KDOJXZFTJGHZAT-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2ccc(Cn3ccnc3)o2)Cc2ccccc21 643553285 IWEWAQTXHFOUEY-UHFFFAOYSA-N 476.621 5.510 0 40 JKAB CN1CCCCN(C(=O)c2ccccc2F)[C@H](Cc2ccccc2)COc2ccc(Cl)cc2C1=O 643560933 JLZBMKKACABIGH-JOCHJYFZSA-N 494.994 5.477 0 40 JKAB CN1CCOc2ccccc2CCCC[C@@]2(CCCN(C(=O)Cc3ccc4ccccc4c3)C2)C1=O 643561630 XSOVMCLKGVFMLX-HKBQPEDESA-N 484.640 5.255 0 40 JKAB O=C(c1cnc(C2CC2)nc1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570065 HVUPVXIRHBSXTI-UHFFFAOYSA-N 488.676 5.094 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)CCCOc1ccccc1F 643582032 IRAIMSPSVBIBDZ-VWLOTQADSA-N 490.619 6.433 0 40 JKAB CCCCCc1ccc(C(=O)N2CCCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)cc1 643588504 GSASGFCVBFMFFT-UHFFFAOYSA-N 490.732 7.795 0 40 JKAB FC(F)(F)c1ccc(Sc2nc(Sc3ccccn3)cc(Sc3ccccn3)n2)nc1 1615627426 XFKYGGUOQWXZLC-UHFFFAOYSA-N 475.546 6.134 0 40 JKAB COc1cccc(-c2c[nH]c(=N)nc2[C@@H]2CCCN2C(=O)C(c2ccccc2)c2ccccc2)c1 2037808066 HECHEMYOTDCAEJ-VWLOTQADSA-N 464.569 5.060 0 40 JKAB CC(C)OC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br 720995 JZYFFPMUVVJJJZ-UHFFFAOYSA-N 497.065 5.098 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccc(OC)cc1)[C@@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 856804 SCOIJSFLELDNJM-BVAGGSTKSA-N 453.623 5.822 0 40 JKAB biogenic CN(CCc1ccccn1)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 866845 QOQNHGXNLTWABN-IEBWSBKVSA-N 498.336 5.560 0 40 JKAB COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCC(=O)Nc2ccc(C)cc2)cc1 925442 DBWVKKXVKOVICV-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)[C@@H]2COc3ccccc3O2)o1 931120 TTXMBTBHLDCUEK-LOSJGSFVSA-N 494.613 5.008 0 40 JKAB COc1ccc(Br)cc1[C@@H]1CC(=O)Nc2c1cc(Br)c1ccccc21 1082720 AHQHLDVDEVNJHT-AWEZNQCLSA-N 461.153 5.848 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)Cc2c(F)cccc2Cl)cc1 1093804 ZWYONVHUIOAECH-UHFFFAOYSA-N 499.366 5.410 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1335624 IWMCYUGLPUAULU-UHFFFAOYSA-N 462.937 5.210 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccco2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 1353926 UCXZMFQPYGBCLC-RUZDIDTESA-N 478.545 5.122 0 40 JKAB COc1ccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)Nc2ccccc2)cc1OC 1371690 JRTCURZKERVKLR-UHFFFAOYSA-N 485.584 5.439 0 40 JKAB CCCCOC(=O)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc2c1 1770938 OYHYYDRLMNRSCT-UHFFFAOYSA-N 498.453 7.587 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nnn(CC(=O)Nc4ccc(Oc5ccccc5)cc4)c(=O)c23)C1 1784944 ZCSVOBNAMCQVQC-QGZVFWFLSA-N 488.613 5.435 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1C 1803532 VMLSAAOJDIBPRY-UHFFFAOYSA-N 473.602 5.296 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SCc4cccc5ccccc45)n(-c4ccccc4)c(=O)c23)CO1 1814928 QYYPZWTXZLNRHS-LJAQVGFWSA-N 498.673 7.134 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cccc(Cl)c1Cl 1862246 ZLXGHGODXQYHPN-UHFFFAOYSA-N 476.351 6.129 0 40 JKAB COc1ccc(Nc2nc(-c3ccc(OCc4ccc(Br)cc4)cc3)cs2)cc1 2068498 OWBOERLMVXSPKT-UHFFFAOYSA-N 467.388 6.904 0 40 JKAB O=C(CNC(=O)C(c1ccccc1)c1ccccc1)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 2079684 MADJNGGXFOYNSR-GDLZYMKVSA-N 497.978 5.756 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccccc1Br)Nc1ccccc1-2 2084955 AOALUNBXRNGUFS-IBGZPJMESA-N 457.397 6.087 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(-c2cccc(Cl)c2Cl)o1 2145449 NBCINSRZNJRESB-UHFFFAOYSA-N 493.721 7.052 0 40 JKAB CCOC(=O)c1ccc(Oc2c(C)oc3cc(OCc4cccc(OC)c4)ccc3c2=O)cc1 2153260 MABABEHCVFDCFD-UHFFFAOYSA-N 460.482 5.658 0 40 JKAB biogenic CCCCCC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)c2cccc(OC)c2)c2ccccc21 2183558 DTQOUCRPFIRZDO-SKCUWOTOSA-N 470.613 6.789 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nccc(C)n1 2230780 QYLFHVNJQGJEEX-UHFFFAOYSA-N 475.686 6.077 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N(c3ccccc3)c3ccccc3)nc3ccccc3c2=O)cc1 2235247 VGPDVTCJYOSOAQ-UHFFFAOYSA-N 477.589 6.151 0 40 JKAB Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)c3ccccc23)cc1 2291933 TXIAHJRSVMGOCX-UHFFFAOYSA-N 472.614 5.832 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 2664366 OVCBVGVCQBWLDD-IAGOWNOFSA-N 455.603 5.273 0 40 JKAB COc1ccc(CN2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)cc1 2705007 OSBAMPNDFKQRMG-QFIPXVFZSA-N 492.325 5.015 0 40 JKAB CCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc(Cl)c3)o1)Nc1ccccc1-2 2742096 GVZFWIIXQPYCJL-JOCHJYFZSA-N 464.978 6.847 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(CC(C)C)cc1 2759189 ZXQJHUDEFZFWLW-VQTJNVASSA-N 469.603 5.704 0 40 JKAB Cc1cc(OCc2ccc(C(=O)Nc3ncn(Cc4c(F)cccc4Cl)n3)o2)ccc1Cl 2796373 HQCBMRKVNGSGOJ-UHFFFAOYSA-N 475.307 5.505 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c2)cc1 3022619 MOIDTKQQRWZZIE-UHFFFAOYSA-N 494.632 5.845 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 3204303 IDHSWRAXURQYND-CUBQBAPOSA-N 451.545 5.797 0 40 JKAB O=C(N[C@@H](C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)C(Cl)(Cl)Cl)c1ccccc1 3219626 CBKRTRJVVZDSMF-JVIWHDFBSA-N 491.846 5.619 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)OCC(=O)c1ccc(Br)s1 3252353 TWDHBYDMIOCMJZ-DHZHZOJOSA-N 499.411 5.864 0 40 JKAB Cc1cc(C)c2nc(NC(=O)CSc3ccc(Br)c4cccc(Cl)c34)sc2c1 3254836 RJSDVLUHRKZOMK-UHFFFAOYSA-N 491.863 7.213 0 40 JKAB Cc1cc(SCc2nc3c4c5c(sc4ncn3n2)CCCC5)c(C)cc1Br 3265914 GUDGZRRTOIRLOS-UHFFFAOYSA-N 459.438 5.889 0 40 JKAB CCCNC(=O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1 3361475 SFHUKYFUIUUQCG-UHFFFAOYSA-N 499.356 5.334 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2-c2ccc(Cl)cc2)c1 3444320 UWGARXJIUKUHOF-UHFFFAOYSA-N 492.988 5.530 0 40 JKAB CCCc1sc(N(C(=O)C2CCCCC2)c2ccc(OC)cc2)nc1-c1ccc(OC)cc1 8439521 LLOMVKXYHWSKKX-UHFFFAOYSA-N 464.631 7.025 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(Cl)cc2)on1 8592923 KGSVDAYYXPRJGW-UHFFFAOYSA-N 452.919 6.153 0 40 JKAB Cc1cccc(CSc2ncnc3c2sc2nc(-c4ccccc4)c4c(c23)CC(C)(C)OC4)c1 8664966 HZHNWHDNXZJCJP-UHFFFAOYSA-N 483.662 7.359 0 40 JKAB Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1 8687019 PISKCYGQQAINRK-DEOSSOPVSA-N 485.053 5.209 0 40 JKAB CC1(C)CC(=O)C2(Cc3ccc(Br)cc3N3CC[C@@H](c4ccccc4)C[C@@H]32)C(=O)C1 8773761 QDWDRBXQFKKLOF-XMSQKQJNSA-N 466.419 5.702 0 40 JKAB Fc1cccc(Cl)c1COc1ccc(-c2ccn(Cc3ccc(C(F)(F)F)cc3)n2)cc1 8782090 DXMNSXZIWSWLQX-UHFFFAOYSA-N 460.858 6.989 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3c(C)[nH]c4ccccc34)nnc2-c2cccnc2)cc1 8824701 RPJNCOMCOJTLJF-UHFFFAOYSA-N 469.570 5.493 0 40 JKAB NC(=O)c1c(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCCCC2 8901449 QEMZSAVRFYPJGQ-DHZHZOJOSA-N 475.397 6.335 0 40 JKAB O=C(Oc1ccc(Cl)cc1C1=NN(C(=O)c2ccccc2)[C@@H](c2ccccc2)C1)c1ccccc1 8914864 RQGMAMLLXRGUMV-AREMUKBSSA-N 480.951 6.551 0 40 JKAB Cc1cc(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c(C)c1 8921055 JMKDNWFTFGRULB-AREMUKBSSA-N 478.386 5.382 0 40 JKAB COc1ccc(CN2C(=O)N(C3CCCCC3)[C@H](N(O)C(=O)NC3CCCCC3)C2(C)C)cc1 8926136 QJRVIBKWAGVYCJ-HSZRJFAPSA-N 472.630 5.104 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)NC2CCCCC2)c1C 8926612 PWFIKPPKAUNMPG-UHFFFAOYSA-N 469.390 5.465 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 8952015 MDZKJHQSJHYOHJ-GNZWVAJDSA-N 472.710 6.204 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CCN(Cc2cccc(Cl)c2)CC1 9063307 GVRPJVBLORSBGK-UHFFFAOYSA-N 471.881 5.908 0 40 JKAB Cc1cccc(CSc2nc(-c3ccc(F)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116374 HSGVTAQQJWSXRV-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 9158403 IUWHRVVFRJZTRK-FQEVSTJZSA-N 480.775 6.114 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1sc2cc(Cl)ccc2c1Cl 9192309 JOYHJNRRQQYXOA-UHFFFAOYSA-N 474.756 7.317 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 9302627 BXSNRLRQUFLUTG-MRXNPFEDSA-N 467.620 5.223 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1cccc(Br)c1 9309449 JAGRWZRHWKTLEF-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB CCCCCCSc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 9311247 MQBMSJANQWVAON-UHFFFAOYSA-N 453.633 7.023 0 40 JKAB Cc1ccc(C2=C(Cl)/C(=C\CN3CCOCC3)[C@@H](c3ccc(C)cc3)c3ccccc3O2)cc1 9320294 AWZYJCACCRVSLW-ZJTZAHLKSA-N 472.028 6.694 0 40 JKAB Cc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cn(-c4ccccc4)nc3-c3cccs3)C2)cc1 9419053 OTJHVNGVJRNIPL-QFIPXVFZSA-N 462.600 5.020 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@H](C)Sc3nnc([C@H]4COc5ccccc5O4)o3)n2)cc1 9448777 DTVOBGLEOCLLCH-VBKZILBWSA-N 494.598 5.387 0 40 JKAB Cc1nc(COc2ccc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cc2)cs1 9459942 FKTUMUAGLKMWNH-JOCHJYFZSA-N 450.560 5.169 0 40 JKAB COc1cc(C(=O)OCC(=O)Nc2c(C)cccc2C)ccc1OCc1ccccc1Cl 9665191 KAKJIVICLOWAHN-UHFFFAOYSA-N 453.922 5.340 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](Sc1nnc(-c2ccco2)o1)c1ccccc1 9713393 JCTANXHLQQJSSA-QGZVFWFLSA-N 479.867 6.474 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(CCc3ccccc3)c2C)n1C 9715956 XXPOVXSFGUYVBI-UHFFFAOYSA-N 460.603 5.127 0 40 JKAB O=C(NC1CC1)[C@@H](Sc1nnc(COc2ccccc2Cl)n1-c1ccccc1)c1ccccc1 9790851 SLXLZSORCNYEHG-DEOSSOPVSA-N 491.016 5.612 0 40 JKAB COc1cc([C@H]2Nc3ccccc3C(=O)N2C2CC2)ccc1OCC(=O)Nc1ccccc1Cl 9795530 FTOWANBQOVRCBQ-VWLOTQADSA-N 477.948 5.095 0 40 JKAB COc1cccc(-c2nnc(S[C@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)n2Cc2ccco2)c1 9868737 JNPUAEINMRLQJO-DLBZAZTESA-N 480.565 5.092 0 40 JKAB CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccc(C)cc1 9906843 IGIDRSPFZJHIGA-HHHXNRCGSA-N 495.583 5.492 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3c(oc4ccccc43)c2=O)cc1C 9969418 BHNTVPKZOVDPHJ-UHFFFAOYSA-N 489.984 6.133 0 40 JKAB CCOc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)cc(OCC)c1OCC 9969931 KWPFFSFYESNMGY-UHFFFAOYSA-N 457.379 5.316 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccccc1OC)N(C(=O)c1ccc(Cl)cc1)CC2 11726245 OIFFZZKCQXRVNZ-OAQYLSRUSA-N 467.949 5.184 0 40 JKAB CC(C)(C)[C@@H]1CCc2noc(NC(=O)c3ccc4c(c3)C(=O)N(c3ccc(F)cc3)C4=O)c2C1 11915231 FUXJRFKINXJOHQ-OAHLLOKOSA-N 461.493 5.018 0 40 JKAB CCCCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N3CCCCCC3)CC2=O)cc1 12062229 YQLXQGFOZYFBNT-QHCPKHFHSA-N 472.633 5.302 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)cc1Cl 12635874 LJJQFEYKGBARHR-UHFFFAOYSA-N 475.957 5.504 0 40 JKAB O=C(COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1 12638855 DJBDOTLPAGWGCE-UHFFFAOYSA-N 496.519 5.183 0 40 JKAB CC[C@@H](C)N(C(=O)CSc1nnc2n(-c3cc(C)ccc3C)c(=O)c3ccccc3n12)[C@H](C)CC 12732830 CAWSIVRSBWYDFK-WOJBJXKFSA-N 491.661 5.168 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)N(C)Cc3ccc(Cl)cc3)C2)c2ccccc12 12781368 FCIMWFQQODTJQJ-LJQANCHMSA-N 450.966 5.013 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)c2ccccc2)c1 12902611 GBZHASOHEJMYDI-HXOBKFHXSA-N 491.544 6.023 0 40 JKAB O=C(c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 12957660 OVLKSIWSRZTVPO-QZTJIDSGSA-N 452.259 7.186 0 40 JKAB C[C@@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)c1cccc2ccccc12 13042122 YHKPZVUMFOIOAQ-GOSISDBHSA-N 458.631 5.729 0 40 JKAB CC(=O)N(c1nc(CSc2nc(C)cc(-c3ccccc3)n2)cs1)c1c(C)cc(C)cc1C 13120762 LKZKESAFBFCFNH-UHFFFAOYSA-N 474.655 6.811 0 40 JKAB Cc1ccc(C(=O)[C@@H]2CN(C)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)c2ccc(C)cc2)cc1 13399248 INDKDCSHSMWSOF-GPXOXTDOSA-N 466.408 6.595 0 40 JKAB Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 13536486 XNYANFBBQGSCBE-UHFFFAOYSA-N 476.577 5.663 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)cc1OC 13557529 ATIJNOYHZDTIGZ-DEOSSOPVSA-N 498.560 5.950 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)S(=O)(=O)c1ccccc1 13584957 BVDLBCUOVFHIRF-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB O=C(NCCCc1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 13670491 SNWMRKJVJMRZQO-AREMUKBSSA-N 465.018 5.477 0 40 JKAB CCCCc1c(O)nc(SCC(=O)Nc2cccc3ccccc23)n(-c2ccc(C)cc2)c1=O 13774564 PNUDDNFPQJURMD-UHFFFAOYSA-N 473.598 5.473 0 40 JKAB CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OC 13776804 TWAUFHMPHXIOKH-QKDODKLFSA-N 486.568 5.234 0 40 JKAB O=C(Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12)c1cc(-c2cccs2)on1 15833061 PBKPBIUDGNRIBP-UHFFFAOYSA-N 493.338 6.395 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3s2)cc1 15838841 WFTRIYTWTYOHPK-UHFFFAOYSA-N 487.603 5.275 0 40 JKAB CCOc1cc(CNCCc2ccc(F)cc2)cc(Br)c1OCc1ccccc1Cl 16688668 IATKLKJPFSPXCE-UHFFFAOYSA-N 492.816 6.552 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c([C@@H](O)c2ccccc2)nc2ccccc21)[C@H](C)COC 16776810 JTMGAQXFWYWKDQ-PIKZIKFNSA-N 471.601 5.057 0 40 JKAB CC(C)N(C(=O)[C@@H](C)Sc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)C(C)C 16832262 DIDYDHNCMJYZST-MRXNPFEDSA-N 488.451 5.274 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(Cl)cc3)c(=O)[nH]2)cc1F 16840437 ZNPFDAWLNFIHMH-UHFFFAOYSA-N 493.010 5.337 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CC(C)(C)NC2(C)C 17242854 WNAFEPLVMDNFQF-UHFFFAOYSA-N 471.406 5.018 0 40 JKAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1ccc2c(c1)NC(=O)CS2 18155083 LIRPGIPSQGXDKE-UHFFFAOYSA-N 468.600 5.042 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(C(F)(F)F)cc2)N2CCN(C)CC2)c1C 20192897 HMJQWRIGTFETDY-OAQYLSRUSA-N 477.552 5.566 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)cc3)nc2c1 20353261 JXBOADRTFNGKHL-OAHLLOKOSA-N 494.016 6.797 0 40 JKAB Cc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccccc23)cc1 20355971 SKMLNHCMDUTMNT-UHFFFAOYSA-N 471.586 5.154 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)Nc3ccccc3C)cc2c1 20448258 FDZUFBYPANPUIR-UHFFFAOYSA-N 480.611 5.604 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@H](CC)c1ccccc1)S(=O)(=O)c1ccc(SC)cc1 20460590 PPMAWBQUAOVZRA-HSZRJFAPSA-N 498.670 5.270 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1ccc2nc(SCCOc3ccccc3)sc2c1 20895072 VUOBNCYXHAUAOU-UHFFFAOYSA-N 471.003 6.138 0 40 JKAB CCOc1ccccc1C(=O)Nc1c(C)nc(Nc2ccc(C)cc2)nc1Nc1ccc(C)cc1 21152998 GAZBIONFFZSMFF-UHFFFAOYSA-N 467.573 6.540 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)c3ccc(F)cc3)cccc2c1Cl 21595538 JCYCMJYBVIHKGU-UHFFFAOYSA-N 463.987 5.349 0 40 JKAB Cc1ccc(-c2c(C(F)(F)F)nn3c(N4CCN(Cc5ccccc5)CC4)cc(C)nc23)cc1 21799356 GZXHHXJRWXNEIS-UHFFFAOYSA-N 465.523 5.354 0 40 JKAB CCn1nc2c3c(ccc(-c4ccc5c6c(nn(CC)c46)-c4ccccc4C5=O)c31)C(=O)c1ccccc1-2 22007326 VUMINCFLLACYMS-UHFFFAOYSA-N 494.554 6.516 0 40 JKAB S=c1[nH]nc(-c2ccccc2)n1NCc1c(OCc2ccccc2Cl)ccc2ccccc12 22110040 LRNRZFGXYXEJSE-UHFFFAOYSA-N 473.001 6.737 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3nc4ccccc4s3)o2)cc1Cl 22535883 BZCPSJXQFVPGML-PKNBQFBNSA-N 453.976 6.045 0 40 JKAB Cc1cc(C)cc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1 22579865 BKZDMZHSNONEIZ-UHFFFAOYSA-N 467.978 5.101 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)/C=C/c2ccc(Cl)cc2)cc1 22746892 HUDXXEFHCLKLGM-OVCLIPMQSA-N 488.798 7.070 0 40 JKAB COc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2nc(C(C)(C)C)cs2)cc1OC 25447350 WDNQHFWWHQAHQW-UHFFFAOYSA-N 485.631 5.441 0 40 JKAB COc1cccc([C@H]2CN[C@H](c3ccc(C(F)(F)F)cc3)c3[nH]c4ccccc4c32)c1OC 25461676 LYEMGMUNUMROOV-AUSIDOKSSA-N 452.476 6.028 0 40 JKAB C[C@H](NC(=O)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1ccc(Cl)cc1 26309669 SSUMSSGOWIBJQL-IBGZPJMESA-N 461.993 5.690 0 40 JKAB COc1ccc(C(=O)[C@H](C)n2nc(-c3ccc(Br)cc3)n(-c3ccccc3)c2=S)cc1 27526905 UAAPSCIUYRZZSE-INIZCTEOSA-N 494.414 6.285 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccccc1Cl 28208722 NSXJNXQUACNYCU-UHFFFAOYSA-N 454.979 5.053 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)Cn1nc(C)c(Cl)c1C 28296681 IMSNKFSWZXGQHY-RUZDIDTESA-N 484.043 7.120 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(C2CCCCC2)C[C@]1(O)C(F)(F)F 32100827 RPEZYVZMVAXAHP-VOJFVSQTSA-N 453.288 5.180 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)F)c1 32101316 OFUPWNJQOZTULH-NRFANRHFSA-N 499.327 5.147 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1cccc(NC(=O)C(C)C)c1 32111999 DJKKTYVEAYSSNI-UHFFFAOYSA-N 470.161 5.067 0 40 JKAB CCN(CC)[P@]1(=Nc2ccccc2Cl)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C 32693743 VYSDVCMYJSBNBD-CXZHOCLDSA-N 455.974 6.915 0 40 JKAB O=C(Nc1ccccc1)N1CCN(C(=O)c2cc3sc(Nc4ccccc4)nc3s2)CC1 32845841 MTVAIDAIQMLAQD-UHFFFAOYSA-N 463.588 5.091 0 40 JKAB CCCCOc1ccc(/C=C2\C(=O)N(c3cccc(Cl)c3C)C(=O)N=C2O)cc1OCC 34834376 XPIFOXXMEUXZST-LGMDPLHJSA-N 456.926 5.733 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc(C(C)C)cc4)cc23)cc1OC 35533940 NNZSBVCGMFFZHA-UHFFFAOYSA-N 494.595 6.134 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1 38771514 DHGCFEMMBOPNHA-NDEPHWFRSA-N 484.621 5.648 0 40 JKAB Cc1cccn2cc(COc3ccccc3C(=O)Nc3ccc(SCc4cccnc4)cc3)nc12 40039485 DNLMPOLSERFUFE-UHFFFAOYSA-N 480.593 6.161 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1C[C@@H]2CCCN2Cc2ccccc21 40146326 KAFQRMPQHLRVRV-DEOSSOPVSA-N 481.625 5.038 0 40 JKAB COc1ccc(CN2C(=O)C(O)=C(c3ccc(OC)cc3)[C@H]2c2cccc(Br)c2)cc1 40485398 ANNDPSQRHBVUEE-HSZRJFAPSA-N 480.358 5.519 0 40 JKAB CC[C@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1cc(OC)c(OC)c(OC)c1 49005083 IFGDLXRWCWURMH-SFHVURJKSA-N 464.566 5.112 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)c(C)c1 57489085 VYEGXYVWYUOJKN-UHFFFAOYSA-N 469.657 5.418 0 40 JKAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)cc3n2)cc1 59294279 QIXHCMUXMSCHQB-UHFFFAOYSA-N 486.616 6.221 0 40 JKAB O=C(CSc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2s1)c1ccc(O)cc1 59417598 ZVLSCMWVKZTSPJ-UHFFFAOYSA-N 491.015 5.431 0 40 JKAB Cc1ccc2c(C3=CCN(C(=O)c4ccc(Cl)c(S(=O)(=O)N5CCCCC5)c4)CC3)c[nH]c2c1 62594907 WHJUTYOWUCQGHO-UHFFFAOYSA-N 498.048 5.234 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1cccc(Br)c1 67216203 GWNLFLAXRVMTCX-UHFFFAOYSA-N 490.379 5.080 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccc(OC)cc2)cc1 71328089 CHHFTYPAUNOAPM-UHFFFAOYSA-N 479.646 6.108 0 40 JKAB CCOc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2cccnc2)[C@H]3c2ccc(OCC)cc2)cc1 96400830 IYIGHXPUIHZNBE-SXEXQFKASA-N 481.596 6.316 0 40 JKAB Cc1ncc(C(=O)N(C)C)c([C@H]2CC[C@H](CN(Cc3ccc(F)cc3)Cc3ccc(F)cc3)CC2)n1 100492665 AIZGFLKXLJEKKG-PEPAQOBHSA-N 492.614 5.741 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H]5OC(=O)[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 100747738 LRSKMNLPUCXLLZ-BMJLFTAZSA-N 498.748 7.335 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)cc1NC(=O)c1cc(Cl)cc(Cl)c1 101132487 WEZBTZKNNKXXCV-DQCONPEVSA-N 493.272 7.539 0 40 JKAB CC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(c3sc4c(c3C(=O)NC3CCCCC3)CCCCC4)C(=O)[C@H]21 101392454 PGOZGOSYRGWFHL-DAVBRLECSA-N 480.674 5.561 0 40 JKAB O=C(C1CC1)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1c[nH]c2ccccc12 101488799 MTBBHXVSFNWIOB-DFXYEROKSA-N 473.576 7.128 0 40 JKAB COc1ccc([C@H]2CC3=Nc4nc(C(F)(F)F)nn4[C@@H](c4ccccc4)C3=C(O)C2)cc1OC 102703388 UWFNKIJQZBHGTC-BTYIYWSLSA-N 470.451 5.379 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1cccs1 104082679 JOISOZCMNGDPJM-CRYYWNKWSA-N 490.556 6.302 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1ccccc1Cl 106682052 MSRLENMCDQHLEK-HMAPJEAMSA-N 479.941 5.804 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1ccccc1Cl 106684040 FZFYUWBOQOVTJE-XKZIYDEJSA-N 453.922 6.295 0 40 JKAB O=C1S/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)N1Cc1ccccc1F 106696758 YBHSGGQFTLHMLI-NTFVMDSBSA-N 492.575 7.218 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(F)cc1 106697184 UUGFMRIOMGLBQS-OYKKKHCWSA-N 481.520 6.179 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4ccccc4Br)C3=O)o2)cc1 106726706 KIIJPALOFYYCOM-UNOMPAQXSA-N 486.412 6.738 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C1=O)N1CCCCC1 106756766 OIWCSACNSYVAPK-UQQQWYQISA-N 486.593 5.468 0 40 JKAB C[C@@H](CCC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118933637 QCJXYGKZZVQRCU-DVNRIYJISA-N 452.679 6.276 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@@H]5Oc6ccccc6N=C5CC[C@]4(C)[C@H]3CC[C@@]21C 118936289 NCLYPPBVSCMBOS-ISMMAHRVSA-N 475.761 9.251 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 205760837 GDESIAHWDXILHV-SRZZPIQSSA-N 468.962 5.331 0 40 JKAB CC[C@H](Sc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(OC)c1 206595113 HPCCFCWNMCTFNP-IBGZPJMESA-N 486.018 5.619 0 40 JKAB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2cccc(C)c2)C1=O 214504193 XOBWHWVUKICGFC-LGJNPRDNSA-N 473.638 6.708 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)o2)cc1 215196523 YIEJOZOJIGKMBG-LSFURLLWSA-N 481.913 5.768 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 222491016 YPLMCHSBZUETGH-YADARESESA-N 491.097 5.943 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 222852576 AKALVOCFXGPYPR-QFIPXVFZSA-N 463.043 5.163 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1C1CCCCC1 223116516 DUVUGUWAFWUDNX-PKTZIBPZSA-N 472.441 6.954 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1Cl 223515933 PEBXDVJCARQCGU-DNQXCXABSA-N 460.990 5.871 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 223900023 SZYBQEUYIBCXIZ-OAQYLSRUSA-N 485.839 5.749 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223966994 SUTKGYXXMXBSHW-KRWDZBQOSA-N 477.432 5.411 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224146731 DJUWOEWBZWAVGA-SFHVURJKSA-N 465.034 5.210 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224226323 QCNMAGRDSVLLEE-UIOOFZCWSA-N 453.615 5.429 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224324314 FBIWMFKKKCLPSN-QFIPXVFZSA-N 481.851 6.056 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 224424470 XKHPIZYBABCMKO-RUZDIDTESA-N 497.010 5.413 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccc(Cl)c(C)c1 224547319 IISLFOQIQUYAAI-UHFFFAOYSA-N 499.438 6.242 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3C)cc2)c(C)[nH]1 224660428 NMFPGZKGOAICEK-UIOOFZCWSA-N 454.599 6.304 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224795628 KABCYCFUMLIGBO-NDEPHWFRSA-N 488.697 5.701 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224845095 DDNVCOJLVLSUSN-AREMUKBSSA-N 479.020 5.192 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 224847938 WNZRBQBUKXRRCA-VWLOTQADSA-N 481.061 5.597 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)ccc1Br 224919273 VZTKLKMBBKOSSH-PKTZIBPZSA-N 490.430 5.515 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 224958494 ZSRKOFNVRRKMFE-VWLOTQADSA-N 499.051 5.736 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)ccc1Cl 224976197 HXTUDOPYAQPYRF-AREMUKBSSA-N 497.010 5.331 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 225036512 WJLHVLUQCLPPEM-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225281784 YCTUYOSANMJIQE-KGLIPLIRSA-N 490.258 6.175 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225282175 GDXNFRHNXRJSGK-HKBQPEDESA-N 496.695 6.325 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 225310507 FAUDWRKVFMPVBB-MUUNZHRXSA-N 491.075 6.137 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C 225326083 OHFIAPDZRLZZNP-AREMUKBSSA-N 482.690 5.493 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1 225370283 GBVHMUXSDKQHLL-NDEPHWFRSA-N 488.603 5.294 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 225514359 MTOSHQORDUCLCY-HHHXNRCGSA-N 490.619 5.378 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 225579477 NVYYRPSVJIJOQW-WIOPSUGQSA-N 482.665 5.447 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(C)cc1 225620911 HKPKBFYSBJECLG-RUZDIDTESA-N 481.061 5.517 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1nc(Cl)cc(N2CCCC2)n1 225986952 CVKBDVNGBCRJGJ-UHFFFAOYSA-N 464.466 5.572 0 40 JKAB COc1ccc(OC)c2c1[C@@H]1CCCC[C@H]1O[C@@H]2c1cccc(NC(=O)c2cccc(C)c2OC)c1 226078411 ZVCZEKJNLGZTLU-OHIRSEEMSA-N 487.596 6.419 0 40 JKAB O=C(CN1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccc(OCc2ccccc2)cc1 257314856 UYURREVROSJCNH-JDXGNMNLSA-N 486.612 5.044 0 40 JKAB CCc1cccc(CC)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408529456 HVEHVBFZMPNPFO-QHCPKHFHSA-N 450.604 5.004 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(CNc2cccc(Cl)c2)cc1Br 408559149 XTGBWRFCOYLTBH-UHFFFAOYSA-N 475.770 5.741 0 40 JKAB CCn1c(-c2ccc(Cl)cc2)c(C)s/c1=N\C(=O)c1ccccc1I 408560871 FJWVKYWUGMWHOV-QOCHGBHMSA-N 482.774 5.544 0 40 JKAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Cl)c1C 408560977 SHLVKBVKEOKXCA-UHFFFAOYSA-N 450.995 5.735 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccccc1O 408600121 UWDMWELIJBUAHZ-UHFFFAOYSA-N 471.586 5.529 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(F)cc4F)o3)C2=O)cc1C 408601129 IOIXERVBTVOMFM-SRZZPIQSSA-N 468.481 5.517 0 40 JKAB COc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCc1ccc(F)cc1 408602855 BBQFGQSYPRGFNA-UHFFFAOYSA-N 460.299 5.486 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)cc2)cc1 408638359 CIBZQMJGWPDCTP-GOSISDBHSA-N 462.977 6.421 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(Cl)cc2)c(C)c1 408693782 DLEGLDZPVJOOQK-UHFFFAOYSA-N 494.982 7.249 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(F)cc3)nc2-c2ccc(Br)cc2)c1C 408695512 RBJXFRVPECXUTF-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB CCN(c1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1)S(=O)(=O)c1ccc(SC)cc1 408700740 LEIZAMZQVPGYHU-UHFFFAOYSA-N 454.617 5.493 0 40 JKAB O=C(c1cc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc2s1)N1CCCCC1 408713307 RZASNRQABVWIRS-UHFFFAOYSA-N 479.421 5.091 0 40 JKAB CCCc1sc(NC(=O)c2ccc(OC)c(Br)c2)nc1-c1ccc(OCC)cc1 408823016 DCQRYFMMAZLHPM-UHFFFAOYSA-N 475.408 6.185 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)ccc1OC(=O)c1cccc(C)c1 408838722 HNQHEQVLHGLMOJ-CIAFOILYSA-N 496.346 6.264 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)N(CN3C(=O)c4ccccc4C3=O)c3ccccc3C)sc2c1 408848341 VXOJLSVYABIKTH-UHFFFAOYSA-N 474.969 6.072 0 40 JKAB O=C1S/C(=C\c2cc(Br)c(Br)o2)C(=O)N1Cc1ccc(Cl)cc1 408955061 VRQDHGWOJBKURL-SDQBBNPISA-N 477.561 5.695 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C3CCCC[C@@H]3[C@]2(O)C(F)(F)F)cc1 408958557 YYVVXVWNQJXSTO-RDPSFJRHSA-N 460.496 5.031 0 40 JKAB CSc1cccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 409022459 ORMPFYOSVHZQGI-UHFFFAOYSA-N 478.998 5.031 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 409043748 ZKKBCNLWZYDXBV-STZFKDTASA-N 497.389 5.772 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2cccc3ccccc23)C(=O)N1c1cccc(Cl)c1 409075367 XNEBNEQSZXMPDX-BUVRLJJBSA-N 454.913 6.170 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccc(C)cc1 409078769 JJHBXGNKIFDOFX-KQWNVCNZSA-N 464.631 5.705 0 40 JKAB CCc1ccccc1NCc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 409114976 GBIZARGZGODTNF-UHFFFAOYSA-N 465.218 7.509 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(C)cc3)cc2)cc1 409177115 AUHMHYQORARWFP-SFHVURJKSA-N 470.616 5.314 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O 409201006 LDEQSOFDOZTNKG-SLDJAQPHSA-N 459.951 5.297 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O 409264150 PIIJMXJBKMFUCK-UHFFFAOYSA-N 458.967 5.099 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)cc1 409273095 VIVUWDFBQARPSG-UHFFFAOYSA-N 487.825 6.603 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O)Nc1ccc(F)c(F)c1F 409353979 VVYXTAQJFWQQNU-UDWIEESQSA-N 498.482 5.358 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409409842 JHKWXVJEGDPCJQ-UHFFFAOYSA-N 477.413 5.698 0 40 JKAB C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21)c1ccc(C[C@@H]2CCCC2=O)cc1 604404140 CYQQZZORTQRXAJ-UAOGDMGSSA-N 460.662 5.123 0 40 JKAB biogenic O=C(CC1CCCC1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1 643564716 BWAJTEIBCGEQSQ-DEOSSOPVSA-N 482.665 5.060 0 40 JKAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1cccc(C(F)(F)F)c1)CCOc1cccc(c1)C2=O 2037980903 MMDDVKOACZWPAO-WIOPSUGQSA-N 490.566 5.247 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2cccc(Cl)c2)c1C 676499 YLLGIYYQRNVWLY-UHFFFAOYSA-N 458.923 5.010 0 40 JKAB COc1cc(CNn2cnnc2SCc2ccccc2Cl)ccc1OCc1ccccc1 679055 UAWWUTNVXLANNE-UHFFFAOYSA-N 466.994 5.555 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccccc3Cl)cc12 914719 LRHBHZIYRCFQSI-UHFFFAOYSA-N 473.019 5.251 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCc2ccccc2C1 1002742 XRODKUDNMNTNOG-GDBMZVCRSA-N 466.916 5.457 0 40 JKAB CCc1cc([C@H](c2ccc(Br)cc2)N2CCOCC2)c(NC(=O)c2ccccc2)s1 1298748 BTUXHHOFIXWXBG-QFIPXVFZSA-N 485.447 5.747 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(CCc1ccccc1)C(=O)c1cccs1 1333443 CIMAFFMLDDJLDV-VWLOTQADSA-N 464.606 5.762 0 40 JKAB COc1ccccc1-n1c2c(cc(C(=O)Nc3ccc(Br)cc3)c1=O)C(=O)CC(C)(C)C2 1422940 BVZVOFOEOVMBRO-UHFFFAOYSA-N 495.373 5.016 0 40 JKAB CCc1cccc(C(C)C)c1NC(=O)C(=O)[C@H](c1ccccc1)S(=O)(=O)Cc1ccccc1 1636866 WPXRMPGLQFDXTC-SANMLTNESA-N 463.599 5.236 0 40 JKAB CSc1nnc2c(n1)O[C@@H](c1ccc(C(C)(C)C)cc1)Nc1ccc(Br)cc1-2 2073702 ITZZIFWDGJBIFK-SFHVURJKSA-N 457.397 5.824 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12)N(c1ccccc1)c1ccccc1 2074104 ZSCIQSRAHRTOME-UHFFFAOYSA-N 482.008 7.407 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(-c2ccc(Cl)s2)nc2ccccc12 2082900 SDKCPHICQVIQQN-UHFFFAOYSA-N 467.299 7.541 0 40 JKAB CSc1nc(NC[C@@H]2CCCO2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 2423463 WLVRAZFQRIYCFO-ZDUSSCGKSA-N 458.653 5.527 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 2454511 BFTXPNGURYFVMW-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB C[C@H](c1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1-c1ccc(Cl)cc1)N(C)C 2655809 WCZDCUNCQHJUDB-CYBMUJFWSA-N 499.946 5.173 0 40 JKAB C[C@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)c1ccccc1 2736373 QHSXYZNFOLYWOC-ZDUSSCGKSA-N 489.295 5.669 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1c(OC)ccc3ccccc13)Nc1ccccc1-2 2745431 WFWNSLAMEBVGPV-XMMPIXPASA-N 458.587 6.486 0 40 JKAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CSc1ncnc2ccccc12 3252809 GIXMMUREVJZYPH-UHFFFAOYSA-N 484.002 5.919 0 40 JKAB CCN(Cn1c(=S)oc2ccc(S(=O)(=O)Nc3ccccc3OC)cc21)C1CCCCC1 3268755 LIOGVGRWVIHKAD-UHFFFAOYSA-N 475.636 5.385 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccc(Cl)cc2)cc1 3286453 LQJPYVRZQDTJBC-UHFFFAOYSA-N 460.990 5.578 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)cc1 3343741 SIWXQKKAWLHUIP-UHFFFAOYSA-N 488.588 5.650 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)Nc1ccc2c(c1)OCO2 3350654 NXPYUYVKPAZKJW-HNNXBMFYSA-N 470.620 5.284 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(F)cc2C(=O)c2cnn(-c3ccccc3)c2)cc1Cl 3361624 UXOSAKFYCWNUKO-UHFFFAOYSA-N 463.896 5.222 0 40 JKAB CC(=O)c1oc2ccccc2c1NC(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3421780 RDDBLVREHKRNMY-UHFFFAOYSA-N 473.325 5.469 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)CN1C(=O)C[C@H](c2ccccc2)Sc2ccccc21 8604521 MATUMSWFZYBLKJ-HSZRJFAPSA-N 460.555 5.072 0 40 JKAB CCOCCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2c(sc3ccccc32)c1=O 8608284 HOLFSYMDRWNJJH-UHFFFAOYSA-N 495.670 5.892 0 40 JKAB Cc1cccc(Cc2cnc(NC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)s2)c1 8612612 FWCPHLRZQZGIRJ-DEOSSOPVSA-N 454.551 5.749 0 40 JKAB CCCOc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4C(C)C)c(=O)c23)cc1 8714083 FCAHYYCGCCQEPJ-UHFFFAOYSA-N 461.587 5.676 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(CN3CCCC3)n2-c2ccccc2)c2ccccc2)c1 8725904 QRRIIFQNZCNLGG-HHHXNRCGSA-N 497.668 5.952 0 40 JKAB N#C[C@@H](Sc1nc(-c2cccs2)cc(-c2ccccc2)c1C(=O)O)c1ccc(Cl)cc1 8768346 GIRXFFMXDZDBCR-OAQYLSRUSA-N 462.983 7.186 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3n2)cc1 8833123 OQKZIPHXUKVYQT-UHFFFAOYSA-N 487.972 5.363 0 40 JKAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)cc1 8834355 RIAUTXJYECLDIX-QFIPXVFZSA-N 475.397 5.056 0 40 JKAB CCc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCCCC2 8843210 KBRCUSORPINGHO-UHFFFAOYSA-N 497.458 6.847 0 40 JKAB COc1cc(C)ccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(Cl)cc2)n1 8852611 MWAYJPMKOOUPCR-UHFFFAOYSA-N 461.996 5.026 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(C)cc(-c3ccccc3)nc2SCc2ccc(Cl)cc2)cc1 8885115 NDDNTSNOTMFNBB-UHFFFAOYSA-N 480.054 7.144 0 40 JKAB CCOC(=O)c1c(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)sc(C)c1C 8917374 PZJUZAXNXLTIRZ-UHFFFAOYSA-N 479.986 5.669 0 40 JKAB CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 8952453 IZEUIYYDWBKERE-BJGHJMSWSA-N 454.739 8.372 0 40 JKAB biogenic Cc1cccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3)CC2)c1 9063055 ASXUWWLLJWLXHY-UHFFFAOYSA-N 491.657 5.263 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(-c4ccc(OC)cc4)cc(-c4ccc(C)cc4)c3c2N)cc1 9087590 YJDIXKVQZFLFRT-UHFFFAOYSA-N 495.604 6.790 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)c1 9216122 RPMPNPZWHJBGFS-SFHVURJKSA-N 483.343 5.161 0 40 JKAB CNC(=S)N1N=C(c2ccc(C)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 9232969 FKXZVIBYTWUDDF-AREMUKBSSA-N 465.626 5.812 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1Cl)c1c(ncn3nc(-c4cccnc4)nc13)O2 9234202 MRPSERQGZAGKMO-QFIPXVFZSA-N 491.942 5.620 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)NC2=S)cc1 9295851 XRRAODBONYCPJA-XKZIYDEJSA-N 499.419 6.233 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)s1 9304852 OCRQDKSXQTXVSC-QFIPXVFZSA-N 473.598 5.890 0 40 JKAB CCc1cccc(CC)c1-n1c(CNC(=O)c2ccc(OC)cc2)nnc1S[C@@H](C)CC 9390729 MCGWRJCOUANCQW-KRWDZBQOSA-N 452.624 5.221 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccccn4)nc13)O2 9449723 SZDJGPYLLGRLHN-JOCHJYFZSA-N 491.942 5.620 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9450252 GNWSZEDDUMCKFD-HSZRJFAPSA-N 468.534 5.860 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 9526028 RHZNHXLEXINMAV-UHFFFAOYSA-N 481.335 6.013 0 40 JKAB Nc1c(C(=O)Nc2ccccc2Cl)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 9541625 DWOWFHTYWJTDKZ-UHFFFAOYSA-N 455.970 7.118 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)N(Cc1ccco1)C1=CCCCC1 9608383 NDULMDLHZZAOOK-UHFFFAOYSA-N 489.576 5.640 0 40 JKAB COc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)cs1 9665678 YMOQQSHFRRECEP-UHFFFAOYSA-N 461.568 5.462 0 40 JKAB O=C(O)Cc1sc(-c2cc3cc(Cl)ccc3oc2=O)nc1-c1ccc(Br)cc1 9704323 KIWZGZFGCYOYBB-UHFFFAOYSA-N 476.735 5.627 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1ccc(Oc2ccccc2)cc1 9707852 JRYQRBPWQRVIFH-UHFFFAOYSA-N 457.515 5.174 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3cccc(C)c3)o2)cc1 9885089 HHWRXWXVTPFAIK-UHFFFAOYSA-N 451.573 5.441 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)o1 9908395 RQMKATHFUFCIIZ-HNNXBMFYSA-N 498.605 5.457 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)OC)c3)C(=O)[C@H]12 9968538 AJRZDGXCGOEGCX-WUIRLBBUSA-N 471.940 5.087 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)o1 10213282 HXPIASOBJDZAJM-YCRPNKLZSA-N 467.497 5.960 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@H](C)Sc3nnc(Cc4csc(C)n4)o3)n2)cc1 11104223 XJMKKCIEUFQDNG-LBPRGKRZSA-N 471.633 5.231 0 40 JKAB CCCCCCc1c(C)c2ccc(O[C@H](C)C(=O)NCC3CCC(C(=O)O)CC3)c(C)c2oc1=O 11865622 UGEYFXNCYJMMDU-QNGMFEMESA-N 485.621 5.307 0 40 JKAB biogenic CCCCCCOc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12193385 QOJQDMSLGPAUBN-POURPWNDSA-N 486.612 6.905 0 40 JKAB CC1(C)Cc2c(c(-c3ccco3)nc3oc4c(=O)n(Cc5ccccc5Cl)cnc4c23)CO1 12324566 GLVGOBJLNMPTQW-UHFFFAOYSA-N 461.905 5.351 0 40 JKAB CCOc1cc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCCOc1ccccc1 12483251 OWEUYMQVFMJIIY-QPUVPPAHSA-N 463.618 5.878 0 40 JKAB Cc1ccc(-c2csc(N(C(=O)CSc3nnc(C4CC4)o3)c3cccc(C)c3)n2)cc1 12697037 BRHYQYCWPCOHAZ-UHFFFAOYSA-N 462.600 6.144 0 40 JKAB COc1ccccc1[C@H]1CN2C(=O)N(c3ccccc3C)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12874403 UDMHYLSUASMPNO-NGOKVRLYSA-N 451.526 5.314 0 40 JKAB biogenic C[C@H](c1nc2scc(-c3cccs3)c2c(=O)[nH]1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 12975764 RLBGRMXCQXOPBR-CYBMUJFWSA-N 491.564 5.010 0 40 JKAB CCOc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13025756 DPMQWHYBPHAGST-XMMPIXPASA-N 450.510 5.264 0 40 JKAB CCOc1ccccc1N(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1OC 13026044 VBYYGUIQCOBNIW-VWLOTQADSA-N 492.572 5.142 0 40 JKAB Cc1cc(C)c(C)c(C(=O)CSc2nnc3n(Cc4ccc(F)cc4)c4ccccc4n23)c1C 13084113 CGNBYBWZYIZGGN-UHFFFAOYSA-N 472.589 6.080 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)c1 13129127 XHSDIWSOCYOJJP-UHFFFAOYSA-N 485.989 5.077 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)[C@@H](c2nnnn2C(C)(C)C)C(C)C)cc1 13500219 PMESSKJOZNKVDB-AREMUKBSSA-N 486.664 5.594 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCc4ccccc4)n12)C[C@](C)(CC)OC3 13514112 IAWALIZAAOIVJQ-QHCPKHFHSA-N 470.689 6.375 0 40 JKAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 13579214 GNHWWRYKTKIKIA-UHFFFAOYSA-N 464.949 5.188 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 13670058 HXHVTQUZOQLOOO-UHFFFAOYSA-N 480.630 5.174 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1OC 13685349 BCLZYYJWFWROKV-FQEVSTJZSA-N 498.579 5.236 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1c(Cl)cccc1Cl 13786539 XAWGCHOHQDTCLG-SVFBPWRDSA-N 457.288 5.184 0 40 JKAB Cc1sc(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)nc1-c1ccc(Br)cc1 14109557 PZTXGRASHBXFOW-INIZCTEOSA-N 474.405 5.323 0 40 JKAB CC(=O)N(c1nc(COc2ccc(Cl)cc2Br)cs1)c1ccc(C)cc1C 14125706 IGHLHGXADPRVKZ-UHFFFAOYSA-N 465.800 6.439 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 14269458 HFWGSDIWQOTXIO-UHFFFAOYSA-N 469.733 5.732 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1cccc2ccccc12 14275548 DWUNITGDPSNEGF-UHFFFAOYSA-N 495.604 6.907 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1 14396833 KKPLIEMHIVJIRH-OAHLLOKOSA-N 479.385 5.509 0 40 JKAB Cc1ccn2c(NC(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)c(-c3ccccc3)nc2c1 14780129 BRUDEIMBUPANDG-UHFFFAOYSA-N 456.933 6.189 0 40 JKAB O=C(Nc1ccc(F)cc1)c1nc(SCc2ccccc2F)ncc1Sc1ccccc1 15860682 GRXANOUDUHDIJE-UHFFFAOYSA-N 465.550 6.451 0 40 JKAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)cc2Cl)c1 15911152 DVHGSQNONUIAGI-UHFFFAOYSA-N 459.358 5.789 0 40 JKAB CCOc1ccc(-n2c(CN[C@H](CC)c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 16694702 IKZHWYHRZKMKSA-HSZRJFAPSA-N 492.417 5.788 0 40 JKAB CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 16734134 OJFFNRBJYACVOP-IEBWSBKVSA-N 479.385 5.855 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 16742232 CHOFAUZZUBFIIJ-HXUWFJFHSA-N 478.501 5.048 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5ccccc5)n4C)cc3)sc2c1 16788674 QCKATHNOCQQKQC-UHFFFAOYSA-N 471.611 5.798 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(F)c3)n2-c2ccc(Cl)cc2)cc1 16788815 QSUKWJWLZAPUOR-UHFFFAOYSA-N 466.969 6.074 0 40 JKAB CCc1ccc(-c2cc3c(SCC(=O)Nc4ccccc4C(F)(F)F)nccn3n2)cc1 16841632 SZKWOEYAZPMFBR-UHFFFAOYSA-N 456.493 5.708 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)n2)cc1 17051819 ANULSQVVZRRAFZ-HDICACEKSA-N 469.632 5.037 0 40 JKAB CCOc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCc4ccc(F)cc4)nc32)cc1 17315347 MEMNJZNBZOQQRV-UHFFFAOYSA-N 459.593 5.345 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1cc(-c2ccc(CO)o2)ccc1C 20141303 DHQRCUPBWYDGOV-UHFFFAOYSA-N 495.167 5.533 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc(OC(C)C)cc3)ccc2Cl)c1 20492670 ZNKZXKDMYYHZMI-UHFFFAOYSA-N 487.021 5.475 0 40 JKAB O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(OC(F)(F)F)cc1 20554895 VXJYCINPQINURX-UHFFFAOYSA-N 492.523 5.223 0 40 JKAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2sc3ccccc3c2Cl)c1 20608882 BBQZIPODMFYCJH-UHFFFAOYSA-N 472.010 5.126 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2ccc(-n3cccn3)cc2)cs1 21471772 LLDOPVUJIUDNLZ-UHFFFAOYSA-N 486.475 5.389 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)CSc2ccc(Cl)cc2)CC1 21576532 FHASUCBJLOTPAI-UHFFFAOYSA-N 466.434 5.173 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1c(C)cc(C)cc1C 21935879 YVBGPAZNIASCJU-RTWAWAEBSA-N 462.619 5.377 0 40 JKAB CCOc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1Cl 22074165 GLIAZQHBNOZCKU-KRWDZBQOSA-N 474.826 6.931 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)cc1 22186137 MPGLIRJHILQDMY-UHFFFAOYSA-N 498.583 5.291 0 40 JKAB CCOc1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 22277085 AGILESSBOVFWBZ-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431463 BSAKLROBPPDBJZ-QHCPKHFHSA-N 491.440 5.765 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(Cl)c4)cc3n2)cc1 22714189 GGWXTFXMTJFSNF-UHFFFAOYSA-N 478.021 5.852 0 40 JKAB COc1cccc(OC)c1OCCCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 22938700 XBUDDFBYDZQHQB-UHFFFAOYSA-N 488.672 6.050 0 40 JKAB Cc1ccccc1NC(=S)N[C@@H](C)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182484 DICSQDSHNMSUBB-YADARESESA-N 468.667 5.434 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)NCCC4=CCCCC4)c4ccccc4n3)ccc2c1 25389576 IPIURHZSEOPSCR-UHFFFAOYSA-N 494.591 6.227 0 40 JKAB Cc1cc2oc(C(=O)NC[C@@H](c3ccc(C(C)C)cc3)N3CCCCC3)cc(=O)c2cc1Cl 28292695 PIBXSHJKPDRTQB-QHCPKHFHSA-N 467.009 5.835 0 40 JKAB CCOc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCCCC2)cc1 28296072 WEGJRDMRYLTXBF-QHCPKHFHSA-N 498.421 5.460 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)c3)nc2c1 33432622 BYYVPBXZWOJXQR-UHFFFAOYSA-N 495.604 7.061 0 40 JKAB O=C(c1ccc(S(=O)(=O)O)cc1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 34914577 BVNCVADDZKIAMF-RKVPQODOSA-N 472.566 5.370 0 40 JKAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccc(F)cc3)c3ccc(F)cc3)[C@@H]2C(=O)N1c1c(F)cccc1F 35196444 ZZYUIKPCFCGYGT-JHFSOIRNSA-N 475.441 5.667 0 40 JKAB CC(=O)Nc1sc(NC(=O)COc2ccc(Cl)cc2Cl)nc1-c1ccc(C)cc1 35671501 ONCNYGKLRDVXDK-UHFFFAOYSA-N 450.347 5.401 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 44847783 OOLGRQBAXMTTAU-XMMPIXPASA-N 490.600 5.089 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1)S(C)(=O)=O 57530695 DYZSMEOTEAAOCT-UHFFFAOYSA-N 476.642 5.056 0 40 JKAB CC(C)(C)OC(=O)N[C@H]1CCc2nc(-c3cccnc3)nc(Nc3ccc(Cl)cc3)c2C1 57774957 ALYHWZJQUUZWRS-SFHVURJKSA-N 451.958 5.318 0 40 JKAB O=C1NC(=O)/C(=C\c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)S1 59427568 COPVONYNKSYKEU-XQNSMLJCSA-N 456.954 6.789 0 40 JKAB CCOc1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccc(C)o3)c2)cc1 67206652 YSEDDHOBMMSDLB-UHFFFAOYSA-N 475.570 5.077 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1cccc(Cl)c1F 67292455 VISMHICUKMCXOF-ITGMQXESSA-N 479.733 5.129 0 40 JKAB COc1ccc(CNCc2cnc(C)c3oc(-c4cc(=O)oc5c(C)c(C)ccc45)cc23)cc1OC 96113726 JHAOYRMGRHSGRL-UHFFFAOYSA-N 484.552 5.833 0 40 JKAB biogenic COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)CCc1c(C)c2ccc(OC)c(C)c2oc1=O 96222855 BWDMFDAEHIANEN-HSZRJFAPSA-N 474.557 5.035 0 40 JKAB biogenic CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2[C@@H]1c1cc(C(C)C)c(OC)cc1C 98086315 UPPOXZQRFFZKCW-XMMPIXPASA-N 464.587 5.088 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(O)=C2[C@@H]1c1ccc(F)cc1 101483395 PNXHEHGDFVTLPT-PPHZAIPVSA-N 460.936 7.049 0 40 JKAB CC(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@@H]3[C@@H]2CC[C@@](C)(C(=O)O)C2(C)C)cc1 101894575 CSCRORLZNMBXCM-IDOVBLGQSA-N 472.589 5.547 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4onc(C)c4[C@H](c4cc(OC)c(O)c(OC)c4)C3=C(O)C2)cc1 102717856 GAINQKYISRASRJ-CMJOXMDJSA-N 462.502 5.322 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@@H](c3cccc(F)c3)C2=C(O)C1 102865219 MAUGKIISWPSVJD-NDEPHWFRSA-N 454.545 6.861 0 40 JKAB CCOc1ccccc1[C@H]1CC2=Nc3ccccc3N(C(C)=O)[C@H](c3ccc(OC)cc3)C2=C(O)C1 103871074 GOPFOEVSIFRUTN-URAOTHONSA-N 482.580 6.664 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1OCc1ccc(F)cc1 106718693 MQKBHDDGKBIQLK-YUMHPJSZSA-N 499.563 6.803 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)cc1Cl 108263020 KPNGJTDGIXHMHN-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc4ccccc34)ccc2Cl)cc1C 110213262 SHZGVZHCWMQJJQ-UHFFFAOYSA-N 464.974 6.163 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1OC 214353524 MIXCFSDOHBLWCO-LICLKQGHSA-N 466.328 5.232 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1cccc(Cl)c1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 222400187 LLRUGDJYLAMRHC-VAXLJCBTSA-N 480.389 5.291 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222696007 OJAZZGCCKCXJLH-MUUNZHRXSA-N 491.075 5.993 0 40 JKAB C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222879185 BAUPUHQMDLOCRE-QGZVFWFLSA-N 489.374 5.245 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccccc1 222912673 GFPRJTWGTNABMO-FQEVSTJZSA-N 497.060 5.600 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223096653 JZNVRLOCZBGDGL-GOSISDBHSA-N 481.489 5.869 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1 223241286 XGGVLCIGMFFVEP-OALUTQOASA-N 489.454 5.283 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 223300557 XJUAFTRRCYNELW-SANMLTNESA-N 463.021 5.357 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C[C@@H]1CCCO1 223321710 QIPDEAPSEUTTGI-KNXBSLHKSA-N 472.035 5.631 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 223575025 USWUCLCVSPGKBN-JOCHJYFZSA-N 493.475 6.020 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 223749121 OVILIAGQWPSKNH-QFIPXVFZSA-N 481.489 5.950 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)ccc1NC(=O)C(C)C 224086438 JFSXBZXEJPEPST-UIOOFZCWSA-N 499.640 5.604 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccn(C)c3)cc2Cl)C1 224146931 VHSLFQCOSFMJMK-GEUPUMGHSA-N 480.081 5.733 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 224322991 ILBGVOGNQPORNL-RUZDIDTESA-N 463.021 5.437 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 224328016 NUZRIPICPBVHNX-FTJBHMTQSA-N 453.615 5.624 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 224399505 ROGZIGAKSOHBPS-QHCPKHFHSA-N 460.590 5.064 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224478146 WZAXIWGRKNCUMA-DNQXCXABSA-N 480.420 7.134 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1cc(C)cc(C)c1 224529835 PALDVTOICQIHCK-UHFFFAOYSA-N 458.385 6.518 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)c1 224548221 UCKRKUQTVKLSGG-DQEYMECFSA-N 485.565 5.534 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 224591150 FIEMIEJZABFXFT-XMMPIXPASA-N 452.639 5.251 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)Nc1ccc(OCc2ccccc2)cc1 224603014 LVIVIJZLVQBLDJ-ITYLOYPMSA-N 468.578 6.045 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 224633264 QDRLRWDRXLVERP-QHCPKHFHSA-N 479.061 5.600 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC(C)C 224768296 DAWAUKBSKSAOQK-MUUNZHRXSA-N 488.697 5.701 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1C 224787696 FJZMUEIIOOGUEK-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(Cl)cc2)cc1 224859467 PFQZPTGGWZSFNN-UHFFFAOYSA-N 498.910 5.381 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)ccc1F 224893477 HHUNEDBWZUSGGH-ZEQRLZLVSA-N 462.981 6.150 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224897373 FZXSSKDKWMFISL-NDEPHWFRSA-N 491.075 6.000 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)cc1Cl 224950846 LVGNDEYENWQXBS-VXKWHMMOSA-N 496.061 5.785 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1cccc(F)c1 224955957 FSLBSUNQBZVZLD-UHFFFAOYSA-N 472.847 5.551 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225246166 ZYODWQBXZVXGSN-NRFANRHFSA-N 465.421 5.323 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 225332405 SPKVMDCZRDSWPQ-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 225511061 BKGRNSSNFXMDLL-GJZUVCINSA-N 450.667 5.947 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCN4C[C@@H](C)C[C@H](C)C4)cc3)CCCC2)cc1 225531709 IVPITHKKJCVEOV-VXKWHMMOSA-N 450.623 5.502 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1 225573366 UUWATWQVWROYRH-AREMUKBSSA-N 460.643 5.172 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)C 225641501 PLHBOAWJHPQADJ-VWLOTQADSA-N 479.020 5.228 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)ccc1OCC 225752240 RCTGHLMXHXTODB-UHFFFAOYSA-N 450.362 6.019 0 40 JKAB CC(C)(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225808955 JBYHWZTUSOEAIR-UHFFFAOYSA-N 487.046 5.064 0 40 JKAB C[C@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1 225999749 QKWOECQTHKJYLE-INIZCTEOSA-N 494.492 5.197 0 40 JKAB COc1ccccc1[C@@H]1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C1=S 227055081 UFILVJMNOYPPKX-QQKQFIJSSA-N 472.997 5.840 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccc(Cl)cc2)C1 257239117 HOAJJJDRWCOZCJ-LJAQVGFWSA-N 491.031 5.690 0 40 JKAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2cccc(OCCn3ccnc3)c2)CC1 257253735 KABFRRRSJRCQGR-UHFFFAOYSA-N 490.431 5.329 0 40 JKAB Cc1cc(Nc2nccs2)cc([C@H]2CCN(C(=O)c3n[nH]c4c3C[C@@H](C(C)(C)C)CC4)C2)n1 257308036 TVDWCHYMZISCHN-IRXDYDNUSA-N 464.639 5.094 0 40 JKAB O=C(COc1ccc(F)c(Cl)c1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257343908 ZUWOQAOFUGLNKD-INIZCTEOSA-N 463.336 5.496 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)c1 408543911 FZYZKTILJPUKPO-UHFFFAOYSA-N 491.012 6.677 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 408543918 GAISXKFORPZUPV-UHFFFAOYSA-N 456.178 5.013 0 40 JKAB CCc1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2Cl)c1 408558295 QHHFNHKLNYVUEP-UHFFFAOYSA-N 479.385 5.618 0 40 JKAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1c2cccc3cccc(c23)S1(=O)=O 408611139 SBCLGTFBNPUZNZ-NSHDSACASA-N 454.857 5.048 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(Cl)cc1 408677842 RXFCKTSKALSIOW-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1 408694175 DQISKAOZGMSKFY-UHFFFAOYSA-N 468.644 5.472 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)cc(Br)c1O 408799068 GSSMBECJSWSNPQ-UHFFFAOYSA-N 468.780 5.278 0 40 JKAB O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=C1/N=C(c2ccccc2)OC1=O 408840887 CUZCBBKQAHODKM-DBIISACCSA-N 474.310 5.412 0 40 JKAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 409118612 RRROHSPYKALWFP-KRWDZBQOSA-N 453.007 6.413 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1ccccc1Cl 409177208 DMCJOAHPKZLWOO-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB O=C(COc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1)Nc1ccc(F)cc1 409194037 MQQJQHZCBLMCDT-FYJGNVAPSA-N 482.920 5.738 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 409208957 DPJGVZNTCHMLBR-SLDJAQPHSA-N 459.951 5.297 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1c1cccc(Cl)c1 409218935 YPZDETFJNVZZLO-FSJBWODESA-N 479.388 7.237 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1C 409335675 YJNCVTCSIIVKBJ-UHFFFAOYSA-N 459.015 5.000 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409345052 KETLEPHKUDBTAA-UHFFFAOYSA-N 481.021 6.031 0 40 JKAB COc1cc(CCc2nc(C(C)C)c(-c3ccc(Cl)cc3)cc2C(=O)O)cc(OC)c1OC 585265004 BKOBBMXEWBHNBY-UHFFFAOYSA-N 469.965 6.035 0 40 JKAB C[C@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 585266357 RWNXIRIDBLTRPX-MHZLTWQESA-N 498.406 5.699 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCn4cc(Cl)cn4)cc3)CC2)c(C)c1 585281253 XIXHXRGZSKQSHL-HHHXNRCGSA-N 484.040 5.028 0 40 JKAB CCCN1CCCCN(C(=O)Cc2cccs2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562028 IMWPDMMAZSTJKU-VWNXMTODSA-N 454.636 5.155 0 40 JKAB CCCCCc1ccc(C(=O)N2CCCCCCCCN(C(=O)COC)c3ccccc3C2)cc1 643587755 MVMJJHIKPUSDBG-UHFFFAOYSA-N 478.677 6.395 0 40 JKAB COCC(=O)N1CCCCCCCCN(C(=O)c2ccc(Cl)c(Cl)c2)Cc2ccccc21 643588019 AFHKBHLWBUQEFH-UHFFFAOYSA-N 477.432 5.969 0 40 JKAB O=C1O[C@]2(c3ccc(O)cc3Oc3cc(Oc4cc(Cl)c(O)c(Cl)c4)ccc32)c2ccccc21 1857523710 OWWYBZBGVRLHND-SANMLTNESA-N 493.298 6.765 0 40 JKAB O=C(Nc1ccc(I)cc1C(=O)Nc1cccc(Cl)c1)c1cccs1 644160 QZVNXNVVFLQEJP-UHFFFAOYSA-N 482.730 5.511 0 40 JKAB COc1ccc(C(=O)c2sc3nc(-c4ccc(OC)c(OC)c4)cc(C(F)(F)F)c3c2N)cc1 663418 HKZQXZKONOCMBY-UHFFFAOYSA-N 488.487 5.821 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)n1-c1cccc(Cl)c1 882808 MSFRDWBBYDKHDD-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1cccc(Cl)c1 915371 CIBDSZYPKADUHY-UHFFFAOYSA-N 450.951 5.231 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2 1331855 LXSZDCFQRRNFBI-MUUNZHRXSA-N 498.604 5.153 0 40 JKAB COC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)sc2c1CC[C@H](C(C)(C)C)C2 1916552 LIGCJTYZFBMZGM-GJZGRUSLSA-N 464.027 6.054 0 40 JKAB Oc1cc(OCc2ccccc2)ccc1-c1ncnc(C(F)(F)F)c1-c1ccc(Cl)cc1 2358789 NOTZEMWNZHIDJD-UHFFFAOYSA-N 456.851 6.767 0 40 JKAB biogenic Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)n1 2413412 LLXVLMNVHVLTRS-KRWDZBQOSA-N 487.762 5.724 0 40 JKAB CC(C)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 2436290 NGVAIIWZADRYEF-AVRDEDQJSA-N 482.374 5.403 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc(Cc2ccccc2)nc2sc3c(c12)CC(C)(C)OC3 2587992 ROFVFDHLSVRPIX-UHFFFAOYSA-N 489.666 6.173 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H](Sc1nc2ccccc2c(=O)[nH]1)c1ccccc1 2620722 DUSQIPVJHUIHKV-LJQANCHMSA-N 455.461 5.414 0 40 JKAB COc1ccc(-n2c(SCCCC(=O)c3ccccc3)nnc2-c2ccccc2OC)cc1 2644979 BGNAKSSVWVYMMA-UHFFFAOYSA-N 459.571 5.707 0 40 JKAB CCc1sc2nc(SCCCC(=O)c3ccccc3)n(Cc3ccc(C)cc3)c(=O)c2c1C 2647151 SCAYJZWCZALEAJ-UHFFFAOYSA-N 476.667 6.441 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2ccccc2O3)cc1 2693682 WRVQCTATECHPDY-UHFFFAOYSA-N 473.529 5.719 0 40 JKAB O=C(c1ccccc1Br)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1 2756153 HREMJODCIVNZHO-QHCPKHFHSA-N 465.778 6.372 0 40 JKAB CCOc1ccc(NC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccc(Br)cc23)cc1 2766957 PUYIAJXWEMKSHT-UHFFFAOYSA-N 489.413 7.439 0 40 JKAB CCOC(=O)N[C@@H](NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3130801 HTTZDKMKMACLMV-SECBINFHSA-N 474.024 5.376 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3C)cc2)cc1 3185446 HAVPVILQNGQLDL-UHFFFAOYSA-N 482.602 5.119 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)Nc1ccc(N2CCOCC2)cc1 3236405 FDTJJGGZVZMPDD-UHFFFAOYSA-N 457.961 5.953 0 40 JKAB O=C(/C(=C/c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1 3238103 YTWHYTWHUDLTPI-JGRMKTMXSA-N 497.613 8.262 0 40 JKAB CCN(C(=O)COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc2ccccc12 3290780 JZNUEZHQOVABGP-UHFFFAOYSA-N 477.482 6.736 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nc2ccccc2c1=O 3311823 HWODREHPDGEZOZ-UHFFFAOYSA-N 489.685 6.280 0 40 JKAB CC(C)(C)C1CCC(C(=O)Oc2cc(-c3ccc(Br)cc3)c3oc(=O)sc3c2)CC1 3324360 VCAOSDJPRXXTPE-UHFFFAOYSA-N 489.431 7.042 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(OC(F)F)cc1)oc1ccccc12 3364146 CKDXYSAQOXRATD-RZXPCSSPSA-N 481.451 5.780 0 40 JKAB Cc1noc(C)c1CSCC(=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 3435653 ZLAMSQOIEZLKPH-UHFFFAOYSA-N 475.448 5.614 0 40 JKAB Cc1sc2ncn(CC(=O)NC(c3ccccc3)c3ccccc3)c(=O)c2c1-c1ccccc1 3442640 RXIRAQGUZNQEPJ-UHFFFAOYSA-N 465.578 5.339 0 40 JKAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 3445833 SLTGLGIYFFGESG-XMMPIXPASA-N 455.507 5.427 0 40 JKAB CCN(C(=O)[C@H](C)Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1 3556990 ZVXXZTCJSWQDNV-SFHVURJKSA-N 472.570 5.197 0 40 JKAB CCOc1ccc(NC(=S)Nc2cc(OCC)c(NC(=O)c3cccs3)cc2OCC)cc1 6089984 RHONREFYQHQKSL-UHFFFAOYSA-N 485.631 6.005 0 40 JKAB Cc1oc2c(cc(NS(=O)(=O)c3ccc4ccccc4c3)c3ccccc32)c1C(=O)OC(C)C 8438962 FSIBCRQRNPFDSW-UHFFFAOYSA-N 473.550 6.414 0 40 JKAB Cc1cccc(CSc2ncc(Cl)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2)c1 8613881 KKEJFVGCCGBXMZ-UHFFFAOYSA-N 473.023 5.022 0 40 JKAB COc1ccccc1-c1c(-c2nc3ccccc3s2)c(N)nc2cc(-c3ccc(C)cc3)nn12 8717920 DPXPXCLTTNTOJN-UHFFFAOYSA-N 463.566 6.239 0 40 JKAB COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1CN1CCc2cc(OC)c(OC)cc2[C@@H]1C 8762580 FAHCSUHPPAUHAJ-WWOZWPLTSA-N 497.639 5.548 0 40 JKAB biogenic COc1cc2cc(CN(Cc3cccs3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC 8829024 WVOHQVDYFOZYTQ-UHFFFAOYSA-N 465.600 5.006 0 40 JKAB O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1sc2cc(Cl)ccc2c1Cl 8831520 LZWZEVAQQPDRJM-UHFFFAOYSA-N 472.422 6.321 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)COc1cc(C)c(Cl)c(C)c1 8832190 ITHCTEBUFOWHAK-UHFFFAOYSA-N 462.981 6.140 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 8835652 OZPNHBJZZPSRDV-UHFFFAOYSA-N 489.984 5.908 0 40 JKAB COc1cccc2c1O[C@H](c1ccc(OCc3ccccc3)cc1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 8838196 YFNZKWYAWUMUAS-POURPWNDSA-N 496.994 7.170 0 40 JKAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OCc4ccccc4)c2)N3)C1 8921430 OHEGDDLGYFNSEZ-QFIPXVFZSA-N 463.559 5.271 0 40 JKAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)cc1 8923528 TZBWRHSZUDRXDN-DEOSSOPVSA-N 456.325 5.009 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N2CCCC2)cc1 9030188 YMOPCHJKECMBGO-OOAXWGSJSA-N 476.580 5.241 0 40 JKAB O=C(NC(=S)Nc1ccc2c(c1)oc1ccccc12)c1cccc(OCc2ccccc2)c1 9064626 UFXFEGMGYIKUCJ-UHFFFAOYSA-N 452.535 6.292 0 40 JKAB CCCCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 9065205 KXDFLYKETSCBAZ-RBJSKKJNSA-N 458.558 6.125 0 40 JKAB CCOc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccccc1Cl 9136850 YPJGQLRZSDDKTF-KGENOOAVSA-N 461.901 5.611 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCCc1ccc(Cl)cc1 9157820 UCUCKEQKUADGLP-UHFFFAOYSA-N 455.008 5.100 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(I)cc3)o2)cc1Cl 9200396 MVYBBOYSMGIMRM-UHFFFAOYSA-N 485.734 5.034 0 40 JKAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC[C@H]1c1nc2ccccc2s1 9220044 RFACREAJYZAWTD-NRFANRHFSA-N 463.584 5.074 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1cccnc1 9220325 SCWNAFUVKYEZBT-QHCPKHFHSA-N 455.587 5.094 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1Cc1ccc(Cl)cc1 9295686 IKYLTVQNSUOXFL-XKZIYDEJSA-N 470.377 6.809 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 9317696 PGCZJLONVLYDNZ-UHFFFAOYSA-N 473.234 5.771 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccccc1F 9347694 OCOYFJUBIBBUDP-XZOQPEGZSA-N 494.954 6.492 0 40 JKAB O=C(C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)=NC1=O)Nc1ccc(F)cc1 9386465 MGIIZKZTQHCLQE-PZJWPPBQSA-N 496.951 5.250 0 40 JKAB CC(=O)Nc1cccc(C(=O)N(C)Cc2cn(Cc3ccccc3Cl)nc2-c2ccccc2)c1 9462607 JRGUAVUGXMKCEM-UHFFFAOYSA-N 472.976 5.482 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)c1C 9469204 LILRFJMNEGNKSI-IBGZPJMESA-N 490.629 5.544 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)s2)cc1C 9600163 YRTGZNTUJJKMQC-UHFFFAOYSA-N 466.510 5.157 0 40 JKAB CCc1cccc(C)c1NC(=O)Cn1c([C@H](C)NC(=O)c2ccc(C)cc2)nc2ccccc21 9715119 STKSPOYQAKBNQR-FQEVSTJZSA-N 454.574 5.345 0 40 JKAB Cc1cccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(Cc3cccs3)C2=O)c1 9933986 CHCKTCLWMKCOND-HXUWFJFHSA-N 453.951 5.076 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187206 CIZWSHCIUKYAGQ-KRWDZBQOSA-N 487.990 5.002 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 10693622 FJGFFWCSEDCKCY-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB Nc1ncc(-c2ccc(Br)cc2)c(-c2ccc(OCc3cccc(Cl)c3)cc2O)n1 11866379 OEBKWQVPNUIESR-UHFFFAOYSA-N 482.765 6.093 0 40 JKAB biogenic COc1ccc(-c2nnc(SCC(=O)N(C)[C@H](C)c3ccc(F)cc3)n2C2CCCCC2)cc1 11979879 VGLALHIONBOOQD-GOSISDBHSA-N 482.625 5.910 0 40 JKAB Cc1c(Cc2ccccc2)sc(NC(=O)c2cccc(OCCOc3ccccc3)c2)c1C(N)=O 12137691 RSEBERGRPLHVGS-UHFFFAOYSA-N 486.593 5.456 0 40 JKAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccn23)cc1 12342093 YSXNPOBIXPOULI-UHFFFAOYSA-N 454.313 5.320 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2nc(-c3cccs3)nc3ccccc23)cs1 12424644 GQTJFAJOKVZURD-UHFFFAOYSA-N 488.663 6.597 0 40 JKAB CN(C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2)c1ccc(OC(F)(F)F)cc1 12469517 ZQEUIAUWNOKRCE-BBRMVZONSA-N 474.361 5.312 0 40 JKAB CC(C)(C)c1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc2Cl)cc1 12492548 OCZNOMMZOGTSSY-UHFFFAOYSA-N 460.961 5.581 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12)NC[C@H]1CCCO1 12538285 VKGPICQDMSFDGR-HSZRJFAPSA-N 466.537 5.021 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCc1nc2ccccc2s1 12565553 OBIZHXAVYAWXED-UHFFFAOYSA-N 456.612 6.479 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSC4=Nc5ccccc5[C@H]5CC=NN45)cc3)sc2c1 12634286 AZZJUZJTDUJATL-JOCHJYFZSA-N 483.622 6.377 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)cc1 12639514 SBUCDLUYNDIHCZ-CQSZACIVSA-N 481.643 5.601 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)c2ccc(Cl)s2)cc1 12645502 GXLPJDLAQXKYLK-SDNWHVSQSA-N 462.958 6.002 0 40 JKAB C[C@@H](Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 12661108 NFNJWBLTCANIGN-SIGOSDGXSA-N 476.970 7.266 0 40 JKAB COc1cc2nc(SCc3c(F)cccc3Cl)n(CCC3=CCCCC3)c(=O)c2cc1OC 12861516 BUQLUESYXJLYRJ-UHFFFAOYSA-N 489.012 6.389 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](Sc1nc(C2CC2)n[nH]1)c1ccccc1 12985738 UIKHAHVRFACGID-MRXNPFEDSA-N 452.889 5.826 0 40 JKAB Cc1ccc(NC(=O)CN(C)[C@@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 13041241 LJYYUGQAYUWIQJ-IBGZPJMESA-N 472.614 5.478 0 40 JKAB CCN(CC)C(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)N[C@H]1c1ccc(F)c(Br)c1 13042247 SGOAHNQFHITXQP-NRFANRHFSA-N 474.374 5.310 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)CC2 13071952 QIRZRXWCGDAUFE-HSZRJFAPSA-N 477.413 5.658 0 40 JKAB Cc1cc(Cl)ccc1NP(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1 13305163 WJHXPSARHRDQCQ-BMJUYKDLSA-N 462.744 8.813 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1OC)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494465 NVTJWEHFPRBMAJ-HSZRJFAPSA-N 488.636 5.049 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2C(C)=O)c1 13497957 ZFMYWPLCBNEZPY-HHHXNRCGSA-N 490.625 5.335 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13498423 XSBKORGXMRJRGS-VWLOTQADSA-N 490.627 5.371 0 40 JKAB Cc1cc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C 13498846 JCXNJLQHOYQXIR-HSZRJFAPSA-N 478.666 5.347 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500063 IWCMBSNSPGEBIC-XMMPIXPASA-N 462.642 5.533 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCCC1 13500191 GXJYXKONPHWGFJ-AREMUKBSSA-N 492.668 5.705 0 40 JKAB Cc1ccc(-c2csc3nc(CN[C@H](c4ccc5c(c4)OCCO5)C(C)C)[nH]c(=O)c23)s1 14123988 GBFLHRYFSYTYHO-QFIPXVFZSA-N 467.616 5.280 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3C)ccc2C)c1 14155646 SFLWTMWRWOAYTO-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB Cc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1Cl 14270110 HUVGKAZEMFSBGD-FNORWQNLSA-N 465.789 6.742 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1cccc(F)c1 14270682 FRRHMUOHRUUOSE-UHFFFAOYSA-N 463.534 5.893 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c2C(N)=O)C1 14273309 LFFZDJQKYXRNSJ-AWEZNQCLSA-N 456.995 6.164 0 40 JKAB CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 14274778 XBWPEDIZTUCCHW-UHFFFAOYSA-N 497.831 7.037 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)CCC5CCCC5)cc4s3)cc(=O)n2o1 15864932 FWKQUUAZROOPBK-UHFFFAOYSA-N 468.604 5.407 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCc1cc(=O)c2ccc(C)c(C)c2[nH]1 15865322 CCEYPBYBTRHFCN-UHFFFAOYSA-N 454.983 5.281 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccc(C)cc1 15947842 KDIVQULVXCNGMA-WNSKOXEYSA-N 462.571 5.838 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 16035737 DFAQVOANJQRNJX-INIZCTEOSA-N 455.139 5.023 0 40 JKAB COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)c(Cl)c1 16576173 OLSGXRQMZKZLJR-LHTIDOBMSA-N 474.472 7.276 0 40 JKAB CCOc1ccc(NC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)cc1 16840649 XVNVCOVNUUVBRW-UHFFFAOYSA-N 454.555 5.679 0 40 JKAB CSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(C)c3)n2)cc1 16846901 RFWHIHNQNGWTGA-UHFFFAOYSA-N 471.629 5.629 0 40 JKAB CN(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc2ccccc2c1 20013549 UHANKMVRORZEMM-UHFFFAOYSA-N 490.425 5.137 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2cc(C)cc(C)c2)cc1 20235146 MRAXNIOMQLYUAV-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448547 ZOLZUOSRGVRTCV-OAHLLOKOSA-N 475.397 5.694 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccc(OC)cc1 20493631 UDWAYVZZSODJSH-QHCPKHFHSA-N 466.603 5.302 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(C)cc2)cc1 20766221 HNSLTPLZRUPTQR-UHFFFAOYSA-N 462.615 5.731 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cn(CN2CCN(c3ccc(F)cc3)CC2)c1=S 21486443 IPACSEMAAVBDMW-UHFFFAOYSA-N 493.051 6.556 0 40 JKAB Cc1cccc(NC(=S)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1C 22532478 XESVIYRSCIFWQD-UHFFFAOYSA-N 451.586 5.686 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)c1 22532842 CZPIXHSPXGXECJ-UHFFFAOYSA-N 452.004 6.360 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 22704984 JSIKYHUXEPUCIA-OAHLLOKOSA-N 468.962 5.718 0 40 JKAB COc1ccc(C(=O)N2c3ccc(C)cc3[C@H](N(C(=O)C(F)(F)F)c3ccc(C)cc3)C[C@@H]2C)cc1 22756065 UQQRIRADBSPUQZ-UQBPGWFLSA-N 496.529 6.388 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cc(Cl)ccc2Cl)cc1 22757573 OJBREJLSRNEGPW-UHFFFAOYSA-N 497.205 7.324 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\c3ccc(Br)s3)c3ccccc3C2=O)cc1 23164171 OBAMPBXBTBPXKU-UNOMPAQXSA-N 454.345 5.242 0 40 JKAB O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCN(Cc2ccccn2)CC1 23983560 NVJMCOCBDRGSBY-UHFFFAOYSA-N 487.401 5.017 0 40 JKAB Cc1ccc(SCCC(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)cc1 24777096 MKDHOISNCAABOK-UHFFFAOYSA-N 450.629 5.684 0 40 JKAB O=C(Nc1nnc(Cc2ccccc2)s1)c1ccccc1-c1ccc(Cn2cccn2)cc1 25245519 MVEFPLGOJYVJDO-UHFFFAOYSA-N 451.555 5.293 0 40 JKAB CC[C@@H](C)c1ccc(-c2cc(C(=O)Nc3ccccc3N3CCOCC3)c3ccccc3n2)cc1 25389927 OFBLFFZEMUBUQF-OAQYLSRUSA-N 465.597 6.504 0 40 JKAB CC[C@@H](C)NC[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 28297142 LRXGAQSCTJRCOM-DOMZBBRYSA-N 454.206 5.069 0 40 JKAB COc1ccccc1OCCCn1c([C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21 31903688 GKYOVPYSRGPPDD-NRFANRHFSA-N 473.548 5.169 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1Cl 32109347 LGIVBDQYGKVTMU-UHFFFAOYSA-N 482.030 6.451 0 40 JKAB CC(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)N2CCOCC2)cc1 32624328 YAEZYHLHYQGXDM-MHZLTWQESA-N 473.617 5.147 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2-c2ccccc2)c1 32686463 IZDCCQPGFKVAJK-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CCOC(=O)c1sc(NC(=O)CSc2ccc3ccccc3c2)c(C(=O)OCC)c1C 32697699 JSKAGVBZZGETGZ-UHFFFAOYSA-N 457.573 5.294 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3csc(-c4ccccc4)n3)cc2)cc1 32740694 KJCAKOUZWKQXPP-UHFFFAOYSA-N 464.568 5.163 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)N[C@@H](C)CCN3CCN(c4ccccc4)CC3)cccc2c1=O 32916672 HTCPVOSDPKLMOA-QFIPXVFZSA-N 495.623 5.099 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4)o3)C2=O)cc1Cl 33677349 PXEIZPNJEABCIJ-NDENLUEZSA-N 468.918 5.284 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1sc2cc(Cl)ccc2c1Cl 33697463 IKUZUGSAZDBSHL-UHFFFAOYSA-N 498.888 6.979 0 40 JKAB CCCCCCOc1ccc(/C=C2/C(=O)N(c3cc(Cl)ccc3C)C(=O)N=C2O)cc1OCC 33780100 GJFWWWMJJHGUAA-XSFVSMFZSA-N 484.980 6.513 0 40 JKAB COc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccccc4)cc3)nn2)cc1Br 33943267 ICTIHTYUMCPPKA-UHFFFAOYSA-N 461.315 5.801 0 40 JKAB Cc1ccc([C@@H]2Sc3nc(O)sc3[C@@H]3c4cc(Br)ccc4OC(=O)[C@H]32)o1 34956195 ZAIUYIMMBWRWTH-MCIONIFRSA-N 450.335 5.027 0 40 JKAB CN1C(=O)[C@@]2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)c2cccc(Cl)c21 36357807 UTSYVUPNHPEXFZ-QFIPXVFZSA-N 473.337 5.025 0 40 JKAB Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2ccc(Br)cc2Cl)n1 39370719 KBYQQKKXTJFPMO-UHFFFAOYSA-N 497.611 6.899 0 40 JKAB CSc1cccc(NC(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)c1 41089730 MZNDMCXMKCZGJT-UHFFFAOYSA-N 452.561 5.254 0 40 JKAB COC(=O)CN1[C@@H](c2ccc(Cl)cc2)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 49591208 MFCQEXGYFMVVSI-GOTSBHOMSA-N 471.782 5.791 0 40 JKAB COC(=O)CN1[C@H](c2ccc(OC)cc2OC)Nc2ccc(Br)cc2[C@H]1c1ccccc1 57054013 FPBGCCNRTQPCEY-JWQCQUIFSA-N 497.389 5.155 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1 57316391 QVFHMEQQYVJDNN-UHFFFAOYSA-N 487.419 5.548 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC(F)F)c(OC)c2)cc1 67197140 BBLMHVXWFGIYKD-HYBUGGRVSA-N 452.457 5.548 0 40 JKAB CCOc1ccc(-c2noc(-c3nn(-c4ccc(Cl)cc4)c(=O)c4ccccc34)n2)cc1OC 67245460 MRCCWVGJZIXOPX-UHFFFAOYSA-N 474.904 5.163 0 40 JKAB Cc1c(Cl)cccc1Nc1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccccc12 67341223 SKVLGNDVNKIJDN-UHFFFAOYSA-N 492.004 5.939 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccnc2ccccc12 69701149 MIHFKYFVFLJDJK-SANMLTNESA-N 458.521 5.441 0 40 JKAB O=C(COc1ccc(OCc2ccccc2)cc1)Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1 72230088 FYAQCWMQIOONIA-NDEPHWFRSA-N 473.956 6.018 0 40 JKAB O=C(Nc1ccc(F)cc1)c1nnc(CNC2(c3ccc(Br)cc3)CCCC2)s1 89783580 IHBQHTSXDKVSBE-UHFFFAOYSA-N 475.387 5.251 0 40 JKAB O=C1C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1 96113716 WUZXMJDIFKHKQE-SFHVURJKSA-N 494.455 5.565 0 40 JKAB biogenic ClC1(Cl)[C@@H]2C(c3ccccc3)[C@@H]3C(Cl)(Cl)[C@@]3(c3ccccc3)O[C@]21c1ccccc1 100563846 ARIVSUNOHKGQHS-LTMNIPGUSA-N 476.230 7.199 0 40 JKAB O=C1[C@@H]2C(c3ccccc3)(c3ccccc3)[C@@]2(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 100812722 WYCOMKQAUHNHKB-VAVYLYDRSA-N 484.382 6.421 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C1=O 101059596 TUEBVZMUJOZKPU-VSKRKVRLSA-N 453.325 5.353 0 40 JKAB O=C(Oc1ccc(OCc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 102086111 GEBAEBDHDKYYIA-HCKQMYSWSA-N 491.543 5.042 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2SCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c(Cl)c1 102276066 ZHGVFQFVFKVXML-DOADOZAASA-N 457.039 5.934 0 40 JKAB COc1cccc([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)c1 102706253 HYGAUVLNAWWTMG-KCZVDYSFSA-N 469.324 5.053 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H]([C@@]4(CC)CCC(CC)=CO4)[C@H]3C2=O)cc1 102724783 QJZAAVNLNNRBFQ-YIPGRGJBSA-N 490.600 5.407 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3Cl)[C@H]2C1=O 102734236 CRYCDDDPTISSKT-BHIFYINESA-N 453.325 5.353 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 107042779 ZHRGUFXOLICATQ-UHFFFAOYSA-N 471.211 7.890 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccc(C)cc3)c3ccc(C)cc3)[C@H]2C1=O 112255507 XGYHYFPQIQUWNR-BYSIJJKSSA-N 496.006 6.389 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1Cc1cccc2ccccc12 214841025 LAHXQIDRTXLNHG-WGOQTCKBSA-N 485.992 7.309 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 216411535 LYYAMVRBXLSFAQ-GOSISDBHSA-N 487.021 5.196 0 40 JKAB Cc1cc(Br)cc(Br)c1OCC(=O)n1c(C)c(C(=O)O)c2ccccc21 216851868 QJMOEXOBWOPMEU-UHFFFAOYSA-N 481.140 5.201 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 222712325 CQBCXXUOCSREJX-AREMUKBSSA-N 481.011 5.434 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 222736922 ONBCYJYVORECSF-JOCHJYFZSA-N 499.866 6.138 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 222749545 LORXQZYIZDSQNM-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 222789466 OXYNJRBHGYSDIT-HSZRJFAPSA-N 485.411 5.067 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222879318 WKFKQPAUVRRDCU-QGZVFWFLSA-N 489.374 5.245 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC(C)(C)C 222982520 MDNNJAVFCVWHJG-KRWDZBQOSA-N 479.448 5.828 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223117012 QRPJBGKHUMPNQN-ZEQRLZLVSA-N 452.023 6.609 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 223539270 AUSKONQTKVLIQP-HXUWFJFHSA-N 453.385 5.397 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 223637789 UYIHELRZFXKNQP-XMMPIXPASA-N 485.411 5.148 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223851151 KTNMZKGRDDYFAW-OAQYLSRUSA-N 493.431 5.378 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 224024029 GMYQLKVOKPPFGZ-NDEPHWFRSA-N 488.697 5.703 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1 224204511 MERLIKDVLOTNSM-GOSISDBHSA-N 481.489 5.725 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)ccc1C 224232745 HLXYGYKOHPQVGS-AREMUKBSSA-N 493.047 5.502 0 40 JKAB COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1cc(C)cc(C)c1C 224280849 QWKMFSWRXNGVTK-UHFFFAOYSA-N 457.614 6.294 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 224413325 BVFUATXPALJYFC-XZOQPEGZSA-N 484.383 6.965 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccccc1C(C)(C)C 224512388 UCEGTGWJLSBATE-UHFFFAOYSA-N 461.558 5.985 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)c1 224523649 HKWSAQYGYUNKLF-LOSJGSFVSA-N 455.587 5.070 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 224568178 QUXWZNJTTINKSD-DEOSSOPVSA-N 454.636 5.044 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccccc1OC 224580817 NLOHAEWMIKVGAP-UHFFFAOYSA-N 495.019 5.597 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1cccc(C(F)(F)F)c1 224714816 LXJOBVZEWCBJDM-UHFFFAOYSA-N 490.503 5.790 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224856261 PYBMOAZPDCUBNX-NSOVKSMOSA-N 498.652 5.992 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(OC)c(Cl)cc3OC)o2)c1 224904887 HEIJUCJRUBYQEV-UHFFFAOYSA-N 464.905 5.940 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1 225232781 UAAZCHOHVDPUMB-SFHVURJKSA-N 477.468 5.016 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 225246956 XFSMAFYASICFKI-HSZRJFAPSA-N 479.423 5.931 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 225279653 POHVSMGUSMMBNW-DLBZAZTESA-N 451.394 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225383830 FKJQHDIMEKXATB-DLBZAZTESA-N 497.488 5.567 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 225461261 LRCHPVSMQIAEMN-XMSQKQJNSA-N 491.495 5.404 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 225462226 PDUFMIZBVQANPF-AREMUKBSSA-N 478.633 5.474 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225543005 BXHMULBQLHKKJJ-NVQXNPDNSA-N 450.667 5.947 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCCC1 225556666 ZHFCSGJNQFOZRE-UHFFFAOYSA-N 475.460 6.699 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCCCCC4)cc3)CCCCC2)cc1 225559509 JDMWEYCYMLJOEZ-UHFFFAOYSA-N 464.650 6.181 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 225615963 RGWBUHVFUHWFKN-VGSWGCGISA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 225684866 YOUIQHVMEJKJSB-FDDCHVKYSA-N 479.448 5.711 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1 225723612 OVNAXPLZBKDYSB-IBGZPJMESA-N 491.495 5.262 0 40 JKAB CCN(C(=O)C(F)(F)F)c1cc(C)c2oc(-c3cccc4c(Br)cccc34)nc2c1 226282164 CPFWOXTYWAOWGK-UHFFFAOYSA-N 477.280 6.634 0 40 JKAB O=C(O)c1ccc([C@@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 257227221 FOEKUKDAIHYTOQ-NRFANRHFSA-N 455.341 5.660 0 40 JKAB CN(C)c1cccc(C(=O)N2CCC[C@@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)c1 257245399 IPHQGHUJBCJLGZ-HXUWFJFHSA-N 453.508 5.853 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(CNc2cc(Cl)ccc2C)cc1Br 408553637 BCUMAXHUBGLDDB-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3c(Cl)cccc3Cl)ccc2C)c1 408580662 QKJYZAIIJUGISH-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Oc3ccccc3C)cc2)cc1OC 408620835 MLPLIIMRYZTQOF-UHFFFAOYSA-N 470.363 6.600 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)Cc1ccccc1 408623365 QHICVOOXMUGQQK-UHFFFAOYSA-N 495.000 5.331 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(C)C)cc3)c(Cl)c2)cc1 408635713 HRPDYHJLMRPCQX-UHFFFAOYSA-N 488.993 5.290 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1 408699763 ZEHGGJILYKVCPF-UHFFFAOYSA-N 469.342 6.102 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 408901931 JAAVKVYPQQJGOY-FYJGNVAPSA-N 495.940 5.867 0 40 JKAB O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccccc2)s1)c1ccc(-c2ccccc2)cc1 409050944 DYNGXQYVWVWTKG-UHFFFAOYSA-N 450.538 7.536 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccc(Cl)cc1 409062693 ZBJHTKXNGAHNBI-XKZIYDEJSA-N 486.376 6.822 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1F 409074443 ZMZLQTUDZPSIBR-CIAFOILYSA-N 466.896 5.554 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccncc2)cc1C 409088330 LCGPBUSTFINWFD-UHFFFAOYSA-N 484.412 5.984 0 40 JKAB CCc1ccccc1NCc1cc(Br)c(OCc2ccccc2)c(Br)c1 409116538 VKZUQJQIGHMWMX-UHFFFAOYSA-N 475.224 6.965 0 40 JKAB O=C(Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)Nc1cccc2ccccc12 409131371 IVLGDUDDAHCUKK-UHFFFAOYSA-N 464.506 5.894 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 409143238 ZWAFYDGSWSBWPL-UHFFFAOYSA-N 484.621 6.205 0 40 JKAB COc1ccc(C(=O)/N=c2\sc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)n2C)cc1 409198326 CLECFASIVLWREP-RQZHXJHFSA-N 460.555 5.188 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O 409212838 RHZXLQJBRQCBQA-DEDYPNTBSA-N 459.951 5.299 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409253783 GOXJQXFVKOPGJB-UHFFFAOYSA-N 497.433 6.403 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2C)c(C)c1 409338927 CERNUGZYQVSRSN-UHFFFAOYSA-N 452.624 5.482 0 40 JKAB Cc1ccc(OCc2nc(-c3ccc(Cl)cc3OCc3ccccc3)ccc2C(=O)O)cc1C 585265888 UHUOYXNPWPJMQQ-UHFFFAOYSA-N 473.956 6.875 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CC[C@](C)(Cc2ccccc2Cl)O3)cc1 585267332 KKEILKFQYCPKKF-MUUNZHRXSA-N 477.988 5.702 0 40 JKAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCCn3ccnc3C)c2)CC1 585272321 SIAKXMJYOXVTRO-NDEPHWFRSA-N 481.612 5.250 0 40 JKAB CCCN1CCCCN(C(=O)CNc2ccc(C)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643561836 BOMBMMJFXZNTMX-VPUSJEBWSA-N 477.649 5.272 0 40 JKAB CN1CCCCCOc2ccc(C(=O)NCCOc3ccccc3)cc2Cc2cccc(c2)C1 643579624 DYVVYVCTVXFTLC-UHFFFAOYSA-N 458.602 5.081 0 40 JKAB COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccccc4[C@H]3C2)c(OC)c1 1505456494 GRFVCJHQWUOWBD-QPPBQGQZSA-N 455.341 6.253 0 40 JKAB S=C(O/C(=C/SCc1ccccc1)c1ccc(Br)cc1)N1CCOCC1 651216 HUDNFLCFPIVXKP-XDJHFCHBSA-N 450.423 5.315 0 40 JKAB COc1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cc2ccccc2o1 678003 JHTIQFKVTXBJGZ-UHFFFAOYSA-N 472.541 6.009 0 40 JKAB O=C(c1ccccc1)c1ccc(NC(=O)c2cc(Br)ccc2Br)cc1 683078 QZAGOKWVIVVVKG-UHFFFAOYSA-N 459.137 5.695 0 40 JKAB O=C(C[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1CCc1ccccc1)Nc1ccccc1 709792 UZUNXJRAMOXKHK-QFIPXVFZSA-N 497.542 5.279 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)C4CCCCC4)c(Cl)c3N2)cc1 866981 SSFORGCSHRSDLC-IRXDYDNUSA-N 470.923 5.610 0 40 JKAB CC1(C)C[C@]2(C[C@@H](c3ccccc3)c3ccc(OC(=O)c4ccccc4)cc3O2)NC(=S)N1 881819 NYJJFHMASJKIOR-WXVAWEFUSA-N 458.583 5.163 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccccc2)cc1OC 921931 MGLUIRYDHNJWBG-HHHXNRCGSA-N 492.641 5.531 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 960037 NBVPRZYAEFPQDZ-UHFFFAOYSA-N 499.876 5.389 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(C)cc3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 1327542 LUTYBXMSIPJHEE-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1 1333773 KIXMSIJZLKVJKE-HSZRJFAPSA-N 453.995 5.172 0 40 JKAB CC(C)Cc1ccc([C@H](C)C(=O)Nc2ccccc2NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1 1749626 XJHPIXOSCHOMQF-ZEQRLZLVSA-N 484.684 7.568 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 2202770 SLCQPBTWLHEFFL-JOCHJYFZSA-N 488.952 6.123 0 40 JKAB Cc1cccc(CSc2nc3c(c(=O)n2-c2ccccc2C)C2(CCCCC2)Cc2ccccc2-3)c1 2215832 QDCYVAXASHTPJV-UHFFFAOYSA-N 492.688 7.567 0 40 JKAB Cc1ccc(Cl)cc1-n1c(N)c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc21 2249485 DFUUWUAJQSEKFM-UHFFFAOYSA-N 476.367 5.701 0 40 JKAB CCOc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1Cl 2263026 SUFZMCODHZDWBF-UHFFFAOYSA-N 467.772 5.886 0 40 JKAB O=C(Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1)O[C@@H]1CCN2Cc3ccccc3N=C12 2310893 XEPDUUDDAVKNBZ-MRXNPFEDSA-N 489.400 6.041 0 40 JKAB CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccccc1C(=O)Nc1ccc(C)cc1C 2334900 AGRWPNODUBZWIR-UHFFFAOYSA-N 484.560 5.069 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)ccc3o2)cc1C 2428241 HPSSSQAZMKKUHH-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccccc2)cc1 2444550 CASCQJUBXYETFH-UHFFFAOYSA-N 464.978 5.717 0 40 JKAB Nc1c(-c2ccsc2)cnn1-c1nc(-c2ccccc2)c(Sc2ccc(Cl)cc2)s1 2509191 CWVJBJCHYFONSU-UHFFFAOYSA-N 467.044 7.111 0 40 JKAB O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 2601825 CCCKEWMRVVTSEE-UHFFFAOYSA-N 477.922 5.535 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)c2ccc(F)c(F)c2)nnc1-c1ccncc1 2620674 IBPXUNNBEAMGPQ-UHFFFAOYSA-N 456.905 5.544 0 40 JKAB CN(Cc1ccccc1)C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 2628961 NRBZLALAYHAMII-UHFFFAOYSA-N 450.947 5.432 0 40 JKAB aggregator Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cc(Cl)ccc2O3)cc1C 2688004 ZYFVJUKPAAUHHQ-UHFFFAOYSA-N 488.012 6.841 0 40 JKAB c1ccc(-c2cc(-c3nnc(-c4cc(-c5ccccc5)nc5ccccc45)o3)c3ccccc3n2)cc1 2711818 UHZNDQXOYYOZDQ-UHFFFAOYSA-N 476.539 7.834 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(oc3ccccc32)c1=O 2712943 FXUPVJKJJGBIBB-UHFFFAOYSA-N 485.565 5.239 0 40 JKAB CCC(=O)Oc1c(Br)cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1OC 2739204 IVOUNABBANXVRP-LDADJPATSA-N 486.362 5.415 0 40 JKAB Cc1ccc(C)c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)c1 3012265 DCFAMZFZOIMNQK-UZLBHIALSA-N 458.440 5.141 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1 3041381 ZULXUJDCZWRHCG-UHFFFAOYSA-N 474.788 5.840 0 40 JKAB O=S(=O)(c1cc(Cl)c(Cl)c(Cl)c1Cl)c1cc(Cl)c(Cl)c(Cl)c1Cl 3267656 DLPQUIXKEVULNZ-UHFFFAOYSA-N 493.837 7.747 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1 3274481 BKHFVOFCTCPQCY-CQSZACIVSA-N 493.972 5.759 0 40 JKAB C[C@@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3276036 GRJOYTKHZWKRLQ-MRVPVSSYSA-N 463.169 6.699 0 40 JKAB CCCC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(C(C)(C)C)cc1 3290080 BTMBMINXCYPOTH-UHFFFAOYSA-N 453.604 6.131 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1ccncc1 3301327 OFNMAWZFRRGBHJ-BEFAXECRSA-N 456.015 5.078 0 40 JKAB O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc(-c2ccco2)nc2ccccc12 3327552 NEBWSHUVLGPGQC-UHFFFAOYSA-N 453.495 6.672 0 40 JKAB CC(C)(C)c1ccc(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1 3350611 VVDRLNCUXJPXGO-JOCHJYFZSA-N 456.369 6.828 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nnc1-c1ccncc1 3435418 JEKBDEMHVWSGGU-QFIPXVFZSA-N 487.629 5.210 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 4090508 NUHCTLHQHZVFCO-UHFFFAOYSA-N 466.006 6.017 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3cccc(-n4cccc4)c3)c3cc(Cl)ccc32)cc1 4123147 FQUUSSMOYNRZQZ-NDEPHWFRSA-N 470.956 5.447 0 40 JKAB CC(C)(Nc1cccc(Cl)c1)c1nnnn1[C@@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C 6075264 SZCILJXOCJHMKX-XETPZZHUSA-N 478.855 7.281 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccccc2OC)cc1 6280734 IAEVREBMVYQPOC-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB COc1ccc(NC(=O)C2(N(Cc3ccc(F)cc3)C(=O)Cc3ccccc3)CCCC2)cc1 8694438 WFYWXPDCNDJOAA-UHFFFAOYSA-N 460.549 5.357 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 8750126 IPBLAURMCOPIHV-UHFFFAOYSA-N 463.990 5.446 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1 8766672 HVLCDWQYRNKTSY-UHFFFAOYSA-N 482.414 5.154 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)cc1 8810556 YMOBJNOVVJUPBK-UHFFFAOYSA-N 483.348 5.584 0 40 JKAB Cc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21 8828266 PCXOGQPPDFMNAL-FQEVSTJZSA-N 493.529 6.353 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)nc2c1 8835294 VSRMPUMSQHHRKG-INIZCTEOSA-N 487.581 5.906 0 40 JKAB Cc1cc(C)cc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)c1 8871476 HHZCRJKGNQKOES-QHCPKHFHSA-N 480.612 5.615 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1 8900659 OWHDKBRUIKIJRW-RMKNXTFCSA-N 497.183 5.439 0 40 JKAB Cc1ccsc1CN(C(=O)c1sc2cccc(Cl)c2c1Cl)[C@H]1CCS(=O)(=O)C1 8917667 AXXDKENULYEDTO-LBPRGKRZSA-N 474.456 5.408 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)/C=C/c4ccco4)c2)N3)C1 8922863 MWTLTDDGCBTCIT-YVSHKSEASA-N 463.559 5.155 0 40 JKAB CC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccc(Cl)c(C)c3)cc12 8974170 REWKTAUKNQLGOK-UHFFFAOYSA-N 456.745 5.469 0 40 JKAB CCOc1ccc(Nc2nc3ccccc3nc2Nc2cc(C)nn2-c2nc3ccccc3n2C)cc1 9086132 BRSUSNOVHXPDRL-UHFFFAOYSA-N 490.571 5.897 0 40 JKAB Cn1c(Cc2cccs2)nnc1SCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9126402 CZOUQAPHPVFLAS-IBGZPJMESA-N 498.033 5.184 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 9238196 QRYFSPQPLDLCJA-LEWJYISDSA-N 495.530 5.670 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1 9295307 VPXUOWNWAQCUDA-DNQXCXABSA-N 489.576 5.011 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2nc3ccccc3[nH]2)cc1 9307008 YHTIRRQLMMXIKQ-UHFFFAOYSA-N 477.977 5.677 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1cccc2ccccc12 9307109 IPPKREIWFPZRRX-UHFFFAOYSA-N 470.985 6.472 0 40 JKAB COc1cc(CCC(=O)Nc2nc(-c3ccc(NC(=O)c4ccco4)cc3)cs2)cc(OC)c1 9315705 SLUMPJYRBMRIGW-UHFFFAOYSA-N 477.542 5.244 0 40 JKAB Cc1ccc(CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccc(F)cc3)n(C)c3ccccc23)o1 9355562 OGKQJOHDGRTQPA-NDEPHWFRSA-N 450.513 6.631 0 40 JKAB O=C(NCc1ccccc1)c1ccccc1OCC(=O)N1CCC(c2nc3ccccc3s2)CC1 9365814 XRHHNWLKFSJZCU-UHFFFAOYSA-N 485.609 5.011 0 40 JKAB COc1ccc(NC(=O)c2ccc(CN(C)Cc3c(C)nn(-c4ccccc4)c3C)cc2)cc1 9494406 UJWUDFUIGGDZGB-UHFFFAOYSA-N 454.574 5.382 0 40 JKAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(Cc2ccccc2)o1 9585527 YICCHMFUBLPQEZ-UHFFFAOYSA-N 453.951 5.325 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9593834 ZMLQQMWYSUXXBR-LEWJYISDSA-N 479.968 5.444 0 40 JKAB O=C(CN1CCC(c2nc3ccccc3[nH]2)CC1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 9713612 AXNJUWXMPSHJEM-DEOSSOPVSA-N 487.604 5.321 0 40 JKAB Cc1csc(SCc2cc(=O)c(OC(=O)c3cc(Br)ccc3Cl)co2)n1 9739648 PRKGSWKBGTZOTE-UHFFFAOYSA-N 472.769 5.332 0 40 JKAB CCn1c(SCC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)nnc1-c1ccoc1C 9789096 ZUHBIYDMPBFGJL-UHFFFAOYSA-N 493.658 5.527 0 40 JKAB CCN(CC)C(=O)[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccccc1 9799453 SAUGXNDVXMRRHW-QFIPXVFZSA-N 478.021 5.685 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2ccc(C)cc2C)cc1 10111844 TXCWVNCZBHZEJM-HSZRJFAPSA-N 492.685 5.982 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128689 ZKXGOGBDFJGBSQ-HXUWFJFHSA-N 483.804 5.175 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1 10338135 NIQRAWVOOPUVPU-UHFFFAOYSA-N 474.557 5.711 0 40 JKAB CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2cc(Cl)ccc2Cl)n1 11855582 VPKAPWKPRFIJMB-UHFFFAOYSA-N 474.373 5.367 0 40 JKAB COc1ccc(CN(C)Cn2nc(Nc3cccc(Br)c3)sc2=S)cc1 12521804 KKVBYYXKBLIRKR-UHFFFAOYSA-N 451.415 5.278 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccccc2C(C)C)cc1 12533843 VOYWLXWLQOEORL-UHFFFAOYSA-N 484.625 5.748 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)s1 12563717 FRGGQZFMCISDLH-OAHLLOKOSA-N 497.671 5.398 0 40 JKAB Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc(OCc3ccccc3)c2)cc1 12617508 DVLDWYLCRQBMQO-LMSSTIIKSA-N 450.513 6.647 0 40 JKAB Cc1cccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3ccccc3c2)c1 12620243 KITQXXDVZHAUJY-HHHXNRCGSA-N 483.593 5.158 0 40 JKAB CCc1sc(-c2nnc(COC(=O)c3ccc4c(c3)nc(C)n4-c3ccccc3)o2)cc1C 12648448 XRVPWVNSCNGXDA-UHFFFAOYSA-N 458.543 5.673 0 40 JKAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccc(-c3nccs3)cc2)[C@@H]1c1ccc(OC)cc1 12676852 IXPZZEDEKYWAQC-UPVQGACJSA-N 463.603 5.537 0 40 JKAB COc1cc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)c(OC)cc1NC(=O)c1ccccc1 12677023 GQZFLLAGDUFTLE-UHFFFAOYSA-N 482.540 5.272 0 40 JKAB Cc1ccc(-c2csc3nc(CSc4nnc(-c5cccc(Cl)c5)o4)[nH]c(=O)c23)s1 12796845 ZEMUMFHESFKEMP-UHFFFAOYSA-N 473.004 6.017 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)Nc3cc(Cl)ccc3OC)nc2c1 13018529 CRWBYCFHXSQCKA-UHFFFAOYSA-N 464.974 6.303 0 40 JKAB CSc1nc2ccc(NC(=O)Cn3c(COc4ccc(Cl)cc4)nc4ccccc43)cc2s1 13062628 VNTUTMUTXGOBJR-UHFFFAOYSA-N 495.029 6.239 0 40 JKAB O=C(c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12)N1CCN(Cc2ccccc2)CC1 13130065 HPKSWBDNISBYGW-UHFFFAOYSA-N 473.523 5.461 0 40 JKAB CCCCCc1cc(OC)cc(O)c1C(=O)Oc1cc(CCCCC)c(C(=O)O)c(OC)c1 13370395 BSTCIRYEMDTNQT-UHFFFAOYSA-N 458.551 5.792 0 40 JKAB biogenic CC1(C)O[C@](C)([C@@H](OC(=O)c2ccc(Br)cc2)C2CCCCC2)CC[C@@H]1C(=O)O 13404675 ZEUOHNFKJGAXCN-MSYCTHLASA-N 467.400 5.603 0 40 JKAB biogenic COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cccs2)c(OC)c1 13497284 XQPOVNFZSITNNA-XMMPIXPASA-N 498.670 5.659 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1cccs1 13497652 ZPBQJJMLEMDRCE-DEOSSOPVSA-N 468.644 5.190 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccccc1C 13497884 IHMJZJGFKAZJTR-MHZLTWQESA-N 476.642 5.831 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1Cl)N(Cc1ccco1)C(=O)c1ccccn1 13502082 SAIHIBURVJRUTL-QHCPKHFHSA-N 451.954 5.161 0 40 JKAB CCCCCNC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584459 BFSUNSCCSMDOPL-UHFFFAOYSA-N 465.040 5.441 0 40 JKAB CC1(C)C[C@@](CCN2CCC(Cc3ccccc3)CC2)(c2cccc(C(F)(F)F)c2)CCO1 13623447 CICMBTCEZKLVBA-MHZLTWQESA-N 459.596 6.877 0 40 JKAB O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1c1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1 13644590 KKIVDJVRIJBSMB-HNNXBMFYSA-N 460.358 5.068 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)c1c(ncn3nc(-c4ccccc4Cl)nc13)O2 13814943 QDLRZQDMRRKJBK-OAQYLSRUSA-N 480.915 5.818 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)[C@@H](c3ccco3)C2)cc1 13930186 FCYNBYONCHPRGN-GOSISDBHSA-N 495.910 5.825 0 40 JKAB CCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 13936090 MFYHBRKHMNFXLA-UHFFFAOYSA-N 474.051 6.292 0 40 JKAB CC(=O)N(c1nc(CN2CCC(c3nc4ccccc4s3)CC2)cs1)c1ccc(C)cc1C 14129683 ABEYABNRWFAUMW-UHFFFAOYSA-N 476.671 6.434 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCc2sccc2[C@@H]1c1cccs1 14184966 LCNZDAJZNYZQQW-HSZRJFAPSA-N 492.695 5.593 0 40 JKAB COc1cc([C@H]2CC(=O)Nc3sc4c(c32)CCCC4)ccc1OCc1ccc(Cl)cc1 15085999 LEUFZPZZXPCXCN-LJQANCHMSA-N 453.991 6.342 0 40 JKAB CCOC(=O)C1CCN([C@@H](c2ccc(F)cc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 15441097 DSAYOBQULYPJFC-VWLOTQADSA-N 494.632 6.121 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNCc2ccncc2)c(Cl)c1 16385020 QOJXRXIXKCOXCB-UHFFFAOYSA-N 452.179 6.020 0 40 JKAB Cc1cc(C)c2c(CC(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)coc2c1 16749977 BONBTXWWHRSXHC-UHFFFAOYSA-N 472.610 5.754 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)c2ccc3ccccc3c2)cc1 16789248 WORCROYSMHILTL-UHFFFAOYSA-N 465.578 6.283 0 40 JKAB CCCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nc2sc3c(c2c1=O)CCC3 17541511 GSQUMJGPOWXKJY-AWEZNQCLSA-N 498.699 5.278 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc4ccccc34)c(Cl)c2)cc1 20105049 CHQOVGKVLIQJJV-UHFFFAOYSA-N 450.947 5.855 0 40 JKAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)/C=C/c1ccc(-c2ccc(F)c(Cl)c2)o1 20145441 DOHXQURTUKOEHB-YRNVUSSQSA-N 451.881 6.452 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 20241745 LYVSZZRGFYRWOM-UHFFFAOYSA-N 450.380 5.024 0 40 JKAB C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1 20572296 KXYVRTHIJUJTDO-INIZCTEOSA-N 455.580 5.165 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)Cc1nc(-c2ccccc2)no1 21324994 POAGDBNIHMZKOI-UHFFFAOYSA-N 497.599 5.050 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc1 21595444 AMIYNIYBOUFNBA-UHFFFAOYSA-N 488.078 6.333 0 40 JKAB Clc1ccc(-c2cc(CSc3nnc(-c4cccnc4)n3Cc3ccccc3)on2)c(Cl)c1 22187284 HMTXKURDPXQGNC-UHFFFAOYSA-N 494.407 6.643 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(C)cc1 22276578 USSSJGPNNKSPLQ-UHFFFAOYSA-N 474.582 5.381 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)cc1 22530272 ZQRKPGQTQZMHKH-IBGZPJMESA-N 450.538 7.179 0 40 JKAB COC(=O)c1c(NC(=O)[C@@H](C)Sc2ccc(N)cc2)sc2c1CC[C@H](c1ccccc1)C2 22578110 RFKORYAKIOCJAL-WBVHZDCISA-N 466.628 5.509 0 40 JKAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCC(Cc3ccccc3)CC2)cc1OC 22626440 XKKOZJRDSHQRTG-DEOSSOPVSA-N 492.645 5.256 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Br)ccc4Cl)cc3n2)cc1 22758483 KCBQJEFDCIIIPL-UHFFFAOYSA-N 497.824 6.740 0 40 JKAB COc1ccc(OC)c(CN(C(=O)c2ccc(-c3nnc(-c4cccc(C)c4)o3)cc2)C2CC2)c1 25809614 COAJXDOLXLSROC-UHFFFAOYSA-N 469.541 5.534 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNc1ccc(C)c(C)c1 28296672 TXVZNZGMWKAOIE-LJAQVGFWSA-N 474.648 7.682 0 40 JKAB COc1ccc(OC)c(CCC(=O)N[C@@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)c1 29955965 LTPJOJOLRNXNDC-DEOSSOPVSA-N 483.490 5.437 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1)c1ccc(OC)cc1 30863025 ZLAUUCARMLUKHI-XMMPIXPASA-N 466.603 5.302 0 40 JKAB COc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(C)o1 32984691 FLKDQKPWWYGTRB-UHFFFAOYSA-N 455.539 5.650 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1 33000368 VJAWVTZANFMZMN-OAHLLOKOSA-N 477.586 5.758 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CCc1nc(CSc2nc3ccccc3s2)no1 33270687 NWUOGWYUBSSCAW-UHFFFAOYSA-N 460.968 5.205 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1cc(Cl)cc(Cl)c1 33941543 YGRCKHFIJAIJKG-UHFFFAOYSA-N 467.381 6.243 0 40 JKAB CCOc1cc(C(=S)N2CCCCC2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 34966375 OQNIOWJQBQTTKJ-UHFFFAOYSA-N 498.464 5.085 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cc(C)ccc3Cl)cc1)=NCC2 35110268 NQPTXRCDRIQLCA-UHFFFAOYSA-N 463.965 5.898 0 40 JKAB CCOc1cc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3CC(C)(C)CC(=O)[C@H]32)cc(Br)c1O 39379182 GIGWQKKNWZZHDR-WDNCENIBSA-N 494.429 6.962 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC[C@@H](c2cc3ccccc3[nH]2)C1 40135655 JLBONODTEFOJTR-GCJKJVERSA-N 470.038 5.079 0 40 JKAB Cc1ccc(C)c(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c1 44901271 CSUSHSQYXKYLOY-UHFFFAOYSA-N 473.392 5.048 0 40 JKAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)c1ccccc1 57472742 VOGGVCPKNIFVCY-UHFFFAOYSA-N 463.990 5.243 0 40 JKAB CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(Sc3nccn3C)n2)cc1 59431854 JTFLQZBNLQOHRO-UHFFFAOYSA-N 463.567 5.041 0 40 JKAB COc1ccc(-c2noc(-c3cn(-c4cccc(Cl)c4)c(=O)c4ccccc34)n2)cc1OC 67245451 UPYKOUCULZMZQQ-UHFFFAOYSA-N 459.889 5.378 0 40 JKAB O=C(CSc1nnc(NC(=O)C2(c3cccs3)CCCC2)s1)Nc1ccc(F)c(Cl)c1 70635093 JPGHZDWYYLFATM-UHFFFAOYSA-N 497.042 5.573 0 40 JKAB CCN(CC)[P@@](/C=C1\N(C)c2ccccc2C1(C)C)(=Nc1ccc(C)cc1C)c1ccccc1 89969013 VDMNKZXYFIRGIS-JOUJITQXSA-N 471.629 7.987 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)[C@H](c4ccccc4F)C3=C(O)C2)cc1 100426045 FONMMFZSDPCAHI-WENCNXQZSA-N 498.554 6.549 0 40 JKAB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101180614 XYZIWRRLWQCUOS-PFBJBMPXSA-N 486.568 5.098 0 40 JKAB CCOC(=O)c1c(/N=c2\scc(-c3ccc(OC)cc3)n2-c2ccc(Cl)cc2)sc(C)c1C 101487455 UPUCPSFTOCGZAL-RFBIWTDZSA-N 499.057 6.955 0 40 JKAB COc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3cc(C)ccc3C)C[C@H]21 102724515 ROEKFNGYBTZDBZ-ZBLYBZFDSA-N 488.540 5.270 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)c1sc(Nc2ccccc2Cl)nc1C 102935071 VWWYBFRPJMFIGY-UHFFFAOYSA-N 469.994 6.061 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(-c4nc5ccccc5s4)cc3)o2)cc1C 108157798 HLGWLOGGRBYVKY-UHFFFAOYSA-N 483.618 6.967 0 40 JKAB CCCOC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118928124 HDCRAXGDAFODLS-GDQQGAEBSA-N 472.754 8.960 0 40 JKAB C[C@H](OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 195530006 OPLHMHQWDHLIFF-VUAHGGIJSA-N 480.964 5.536 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1Cc1ccc(Cl)cc1Cl 214445305 KRELPYRGZGBDBF-WSDLNYQXSA-N 470.377 6.809 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)o2)cc1 214881027 SJGYLRIGLCZZPQ-SRZZPIQSSA-N 472.349 6.693 0 40 JKAB Cc1c(CC(=O)NC[C@H]2CC[C@@H](C(=O)O)CC2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 217442783 NEMNQSJWPJSODF-KESTWPANSA-N 487.552 5.373 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 222761801 DKBNBJZWFYFKJL-NDEPHWFRSA-N 458.627 5.516 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 222776924 NSHAJXGBHMVQJR-DEOSSOPVSA-N 499.438 5.375 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 223020703 DTDBLFGIFFWHKD-GOSISDBHSA-N 485.455 6.411 0 40 JKAB O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223074318 KFHZSVDUXZJBKO-GDLZYMKVSA-N 478.592 5.022 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc2c(c1)CCC2 223180791 QOAMONHYLXOSSK-QGZVFWFLSA-N 469.006 5.145 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 223226550 IWUPITCTESOVJD-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223410736 MTZQPNDAMPGVTN-GIGWZHCTSA-N 486.656 5.491 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)ccc2C)c1 223426913 SLAMXJDOXOEEHH-NRFANRHFSA-N 450.604 5.521 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 223570681 ZRZCVMSRFAUMJO-HSZRJFAPSA-N 493.475 6.183 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)cc2)S(C)(=O)=O)cc1C 223793439 LKZDYGPGVLVZSI-UHFFFAOYSA-N 499.636 5.508 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 223836506 WQUPDJIQSGDZRZ-FTJBHMTQSA-N 490.028 6.879 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(C)cc1 223890891 QWKRJAUEJNQKBS-GOSISDBHSA-N 477.468 5.183 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 224093810 IJYCIAHTGALITB-LJQANCHMSA-N 471.022 5.284 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccc(C(C)(C)C)cc1 224185421 KQWKKOPOTPYBNH-UHFFFAOYSA-N 493.047 6.188 0 40 JKAB COc1ccc(NC(=O)c2ccc(OC)c(COc3ccc(-c4ccccc4)cc3)c2)c(OC)c1 224218879 LQNXXSWKDSWRMS-UHFFFAOYSA-N 469.537 6.211 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)c1 224292137 QHUVZUGFFDFZFW-XZOQPEGZSA-N 459.644 5.740 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)cc1 224312247 POHBDGYUCXMSBH-IZZNHLLZSA-N 454.599 5.675 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1 224410034 ZRDJELDXWNMPBL-UHFFFAOYSA-N 468.644 5.640 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224448904 DOFVBEBGUTZLOT-SANMLTNESA-N 490.619 5.376 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224472073 YFAVOLUYUMVIQU-JWQCQUIFSA-N 474.033 5.769 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 224711153 YPGNXWCRRJOAQO-HSZRJFAPSA-N 498.648 6.136 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224840847 NXVQSSODOXZBKM-IBGZPJMESA-N 475.029 5.014 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc(C(F)(F)F)cc1 224865232 BRNPBPGYWCGMQY-UHFFFAOYSA-N 490.503 5.790 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)ccc1Br 224918637 YZQDIAWWXSZIFE-QZTJIDSGSA-N 464.841 6.045 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 224940290 AWSNQXCAKBGYLB-SFHVURJKSA-N 463.449 5.993 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)c2ccccc2Cl)cc1 224944280 UCXMJKFDLKOHHE-UHFFFAOYSA-N 498.048 5.473 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)o1 225120326 BXOCYHPHYAOYKU-NHCUHLMSSA-N 454.983 5.408 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 225520334 NFIPKLUWACQRGC-NDEPHWFRSA-N 450.582 5.159 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCC1 225529387 MKLLNZKNYWKUFS-UHFFFAOYSA-N 461.433 6.309 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 225604268 OUBDBMDPHNDBNK-IERDGZPVSA-N 495.845 5.203 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 225743889 MNAVCLXSQYNYLO-FDDCHVKYSA-N 463.449 5.875 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c(C)c1 225745464 RCLQWNBMEQFJOY-MHZLTWQESA-N 472.629 5.095 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(Cl)cc2Cl)c1 225941260 KUIBXZRXQFLWHY-UHFFFAOYSA-N 491.440 5.482 0 40 JKAB C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)n2)C1 225997030 BWAQUMINPLCCCS-INIZCTEOSA-N 494.492 5.055 0 40 JKAB S=C(Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1)NC1CCCCC1 226008849 MRWBGZVZFJGBKN-UHFFFAOYSA-N 498.700 5.221 0 40 JKAB O=S(=O)(Nc1ccc(Br)cc1C(F)(F)F)c1ccc(Br)cc1 228955432 XWZVUZZCRXNQTF-UHFFFAOYSA-N 459.081 5.031 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2CC[C@@]2(C)[C@@H](OC(=O)c4ccccc4)CC[C@H]32)C1 253612203 BRNCZORGZCWDRZ-YYFUGRCGSA-N 452.591 5.365 0 40 JKAB O=C(c1ccc(Cc2ccccc2)nc1)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257328497 XFWIKTPGGJQVQJ-RUZDIDTESA-N 457.961 5.882 0 40 JKAB COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]12C 257348766 IQSIHGTXMZKONQ-OMFKSYBESA-N 490.681 5.708 0 40 JKAB CCOc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1CC 408528271 VIPVCDKHQQDEES-UHFFFAOYSA-N 488.638 6.285 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(OC)c(OC)c2)n(CC)c1-c1ccc(Br)cc1 408560064 BRXOTIWGRLLVBU-BZZOAKBMSA-N 489.435 5.710 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C1=O 408602487 OSBUJMHJDQDNOR-RGVLZGJSSA-N 468.481 5.517 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Cl)ccc1OCc1ccc(Br)cc1 408603892 DJLXOKSCYKTOLY-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)Cc2c(F)cccc2Cl)cc1 408613837 WIHAMTPKYICBBD-UHFFFAOYSA-N 481.033 5.208 0 40 JKAB CCOc1ccc(N(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(OC)cc2)cc1 408626068 LBERCNDVYJZMOI-UHFFFAOYSA-N 466.386 5.796 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc3ccccc23)c1C 408644146 DVHGAGXIAJJTDT-UHFFFAOYSA-N 497.389 5.510 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4)C3)c2)c(C)c1 408649092 XGXYYPGISFTLDS-IBGZPJMESA-N 461.949 5.201 0 40 JKAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2ccc(C(C)(C)c3ccccc3)cc2)CC1=O 408656986 ICHICUIFZGJVGY-HSZRJFAPSA-N 455.598 6.096 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)N4CCCCCC4)c3)c3cc(C)ccc3n2)cc1 408676552 DJEVGVAQLWLQSZ-UHFFFAOYSA-N 493.607 6.487 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)cc1 408702080 BLYAWFUXRSKSQX-KRWDZBQOSA-N 488.993 5.172 0 40 JKAB COc1ccc2nc(C)c(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 408713768 UTMGGKKJRDPLCF-UHFFFAOYSA-N 451.570 5.099 0 40 JKAB O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1 408751058 VWISLAPUDYTRHP-UHFFFAOYSA-N 471.390 6.696 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S1 408808990 GZPCPYLFHSSCDW-UHFFFAOYSA-N 460.362 6.333 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 409055835 BJPHCIOSGSJSCW-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)c2ccccc21 409114892 LXDVUXUFUFAYHM-NDENLUEZSA-N 472.799 7.523 0 40 JKAB COc1cc(CNc2ccccc2)cc(I)c1OCc1ccc(Cl)cc1 409118006 ONEPAHLECZFHKH-UHFFFAOYSA-N 479.745 6.144 0 40 JKAB Cc1ccc(NCc2cc(Br)ccc2OCc2ccc(Br)cc2)c(C)c1 409119514 SRRWXOGFDUOICC-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)Oc3ccc(C)cc3-n3nc4ccccc4n3)cc2)cc1 409179737 SWDGRWJOYYYQGV-UHFFFAOYSA-N 497.576 5.230 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1 409182471 LNOLUJALMVPTFZ-HEVOUUPCSA-N 482.693 6.955 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1 409183590 DQEDQEVTEFMWRK-UHFFFAOYSA-N 466.647 5.176 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 409193273 IDPSGPIAYQTCNJ-KMEREPAUSA-N 459.885 5.312 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C(=O)N1CCc1ccccc1 409219916 WPRRAPFAFSDVBG-QFEZKATASA-N 490.987 6.761 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(C)cc2)cc1 409267240 MSGPVIHULVHGDX-UHFFFAOYSA-N 480.630 5.570 0 40 JKAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1 409360104 KRKUUSKNWOMFFY-UHFFFAOYSA-N 495.443 5.189 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C 409365755 ODKNEAOLDBARLE-UHFFFAOYSA-N 479.831 5.752 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 409412404 WDKYXXZBOWLHSN-UHFFFAOYSA-N 495.025 6.544 0 40 JKAB Cc1ccccc1-n1c(SCc2ccccc2Cl)nc2c(-c3ccccc3)c[nH]c2c1=O 575606607 IIKOABVADXOTER-UHFFFAOYSA-N 457.986 6.635 0 40 JKAB COc1ccccc1-c1cc(-c2cc(F)c(F)cc2OCC(=O)O)nn1Cc1ccccc1 585264519 FTXHZPOODXMFKY-UHFFFAOYSA-N 450.441 5.016 0 40 JKAB COc1cccc(OCC(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2CC(C)C)c1 643582280 PYWOSZQDZMYFKZ-DEOSSOPVSA-N 474.601 5.522 0 40 JKAB Cc1ncccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3)C2)CC1 643588258 BITPFRIUUZJGRY-UHFFFAOYSA-N 497.683 5.920 0 40 JKAB c1ccc([C@@H]2OC(C3(C4=N[C@H](c5ccccc5)[C@H](c5ccccc5)O4)CCC3)=N[C@@H]2c2ccccc2)cc1 2237365266 LOSDBPFBRSDLIL-VKONIRKNSA-N 498.626 7.979 0 40 JKAB CC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4ccc5c6c(cccc46)C(=O)N5)cc23)C1 781562 CGTVHWBQCJZXHU-UHFFFAOYSA-N 460.511 5.108 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1Br 786368 ZZAORWKXJHJAPB-UHFFFAOYSA-N 496.228 5.221 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)C4CCCCC4)c(Cl)c3N2)cc1 866980 SSFORGCSHRSDLC-IAGOWNOFSA-N 470.923 5.610 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1Cl)N(Cc1ccco1)C(=O)c1cccs1 1333503 OMNLZHLXDFGXLS-QFIPXVFZSA-N 456.995 5.827 0 40 JKAB COc1cc2cc(CN(Cc3ccc(F)cc3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1OC 1335753 UQXIMWMNCVIROM-UHFFFAOYSA-N 495.938 5.572 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCC3)C3CCCCC3)cc12 1339716 IAHXCINSRFQVGW-UHFFFAOYSA-N 464.635 5.229 0 40 JKAB COc1ccccc1NC(=O)N(CCc1cccc(C)c1)Cc1cc2ccc(C)cc2[nH]c1=O 1352869 RIVGARIVFNNOFU-UHFFFAOYSA-N 455.558 5.430 0 40 JKAB COc1ccc(C)cc1N(C(=O)Cc1ccsc1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 1364926 PSZVMPVHAXFAEK-HHHXNRCGSA-N 494.632 5.970 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375017 XUYJCXDKVBDZMY-QFIPXVFZSA-N 464.639 5.101 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3)[C@@H]2c2ccc(OCC)cc2)cc1 1434792 HUBXRIYXPJXFSI-ZEQRLZLVSA-N 465.933 5.451 0 40 JKAB Cc1cc(NCCCCCCNc2cc(C)nc3ccc(Cl)cc23)c2cc(Cl)ccc2n1 1656292 LNGRXHOOAJKGRJ-UHFFFAOYSA-N 467.444 7.791 0 40 JKAB Cc1cc2c(cc1C)N(C(=O)c1sc3ccccc3c1Cl)C(C)(C)c1ssc(=S)c1-2 1811765 YHIUFHJOPCZEJP-UHFFFAOYSA-N 488.124 8.587 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)cc3)oc2c1 2052208 RFNHRORPELCVKU-UHFFFAOYSA-N 477.589 6.448 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1)N(C(C)=O)c1ccccc1-2 2104354 GCYXRHLRJGHOEG-XMMPIXPASA-N 464.591 5.664 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2csc3c2CCCC3)sc(C)c1-c1ccc(C(C)(C)C)cc1 2107817 KNMBINADGPRGPF-UHFFFAOYSA-N 495.710 7.780 0 40 JKAB CCCCCSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1OC 2210506 AIJSSHPORPKDBU-UHFFFAOYSA-N 480.371 5.281 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2Cl)cc1 2222252 OKDCKBDRCQULIV-INIZCTEOSA-N 494.020 5.686 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3ccccc3Cl)c(=O)c(C)nn2-c2ccc(C)cc2)cc1 2326168 ZTVJRBVONXKHHG-UHFFFAOYSA-N 459.933 5.431 0 40 JKAB CSc1nc2n(n1)[C@H](c1cccs1)C1=C(N2)c2ccccc2O[C@H]1c1ccccc1Cl 2336798 PPGHRDKZBCWZPC-RTWAWAEBSA-N 465.003 6.275 0 40 JKAB CCCCOc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)c1 2351049 FRSZAUCYEJBYBX-UHFFFAOYSA-N 462.575 5.662 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 2362131 PIPJDBJNWRXRJL-DEOSSOPVSA-N 498.560 5.868 0 40 JKAB CC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 2367115 PAIPIJSFPDYLHM-UHFFFAOYSA-N 487.368 5.684 0 40 JKAB CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 2652504 IUJIOOTVUPWUSZ-GOSISDBHSA-N 471.907 6.697 0 40 JKAB O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1 2669426 YWULJDVQVNBYFX-ZZXKWVIFSA-N 458.197 6.999 0 40 JKAB CCOC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 2765653 YBMGQZLDMVYFHY-UHFFFAOYSA-N 485.005 6.019 0 40 JKAB O=c1c2sccc2nc(SCc2c(F)cccc2Cl)n1-c1ccc(Br)cc1 2925155 MIGNEXNCFHDXCV-UHFFFAOYSA-N 481.799 6.295 0 40 JKAB COc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3N=C3N(Cc4ccccc4)c4ccccc4N32)c1 3289821 UDGIIVRZEGDMFV-PMERELPUSA-N 497.602 6.807 0 40 JKAB O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1ccccc1OCc1ccccc1 3336901 CMWRMRPVXXWKDH-UHFFFAOYSA-N 452.535 6.920 0 40 JKAB O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1cc(Cl)c(Cl)cc1Cl 3336935 PFIAALBCKUCDGR-UHFFFAOYSA-N 451.737 5.802 0 40 JKAB O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1 3492637 SHRXNOXHULSZED-UHFFFAOYSA-N 491.370 5.491 0 40 JKAB aggregator COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3N2)cc1 3584033 UAULIHHGCKMLQU-AEFFLSMTSA-N 484.400 5.823 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccccc1 3662966 MVZJTPXOSDOVLC-JWGURIENSA-N 450.604 5.397 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(=O)O[C@H]2C[C@@]3(C(C)C)CC[C@]2(C)O3)cc1 4110258 NTUFLFFNOUJRER-ZKMPZPQNSA-N 492.037 5.712 0 40 JKAB CCCCCC(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 4174353 KUVRSFKEXURBIP-PAIGMYNKSA-N 465.549 5.569 0 40 JKAB CC(C)(C)c1cc(C(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(C(C)(C)C)c1O 6143686 CGSSOFOMWMCWOJ-UHFFFAOYSA-N 484.687 6.139 0 40 JKAB CC(=O)OC[C@H](C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)OC(C)=O 8382423 BOYQPOFEDKDDIM-CRCXMKHXSA-N 476.654 5.462 0 40 JKAB biogenic,in-vitro COc1ccccc1/C=C/C1=NN(c2ccc(Cl)c(Cl)c2)[C@H](c2ccccc2OC)C1 8397152 XTUWQIDZQGJHMW-RGPPVUSESA-N 453.369 7.031 0 40 JKAB C[C@H](NC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C12CC3CC(CC(C3)C1)C2 8432485 LXAYZXINOOWFNF-HDOKVFJDSA-N 451.035 6.951 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)o1)N1N=C(c2cccs2)C[C@H]1c1cccs1 8453293 ZOYYSSZZMPNNJJ-INIZCTEOSA-N 452.586 5.330 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 8587328 OYPGVTYKOVOKCJ-UHFFFAOYSA-N 491.638 5.425 0 40 JKAB CC(C)=CCCC1=CC[C@@H]([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)[C@@H](C)C1 8723393 NJHGFUBJZKCARS-FFCVWOAGSA-N 498.696 7.680 0 40 JKAB Cc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21 8828265 PCXOGQPPDFMNAL-HXUWFJFHSA-N 493.529 6.353 0 40 JKAB CCOc1ccc2nc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)sc2c1 8832028 NNMULFWTQIOHSS-VMPITWQZSA-N 459.354 6.914 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(Cl)cc1Cl 8833089 SYDNTAWUGJPGIS-XBXARRHUSA-N 486.207 7.087 0 40 JKAB Cc1cc(OC(=O)c2ccccc2)ccc1N(C(=O)c1ccccc1)S(=O)(=O)c1cccs1 8870358 JUYFUXCVEKLTGK-UHFFFAOYSA-N 477.563 5.311 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3cc(C)ccc3C)CC2=O)cc1 8871424 TYHJNIWWRUJLQG-NRFANRHFSA-N 455.558 5.261 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nn(-c2ccc(Cl)cc2)c(=S)s1 8943539 FSLOKZVGNPPUSQ-SNVBAGLBSA-N 472.444 6.098 0 40 JKAB COc1ccc(-c2c(C)n[nH]c2-c2ccc(OCc3c(Cl)cccc3Cl)cc2O)cc1 9130232 ATSNSZRDCAWTEQ-UHFFFAOYSA-N 455.341 6.652 0 40 JKAB O=C(Nc1sc2ccccc2c(=O)c1-c1ccc(Br)cc1)c1ccccc1F 9253378 HAVGDMYDBABPCD-UHFFFAOYSA-N 454.320 6.082 0 40 JKAB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)c2c1 9295844 KBUPFGDOGVYRLQ-HMAPJEAMSA-N 453.947 6.532 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1F 9309088 OSLJIPFPBHSIGN-UHFFFAOYSA-N 487.387 6.419 0 40 JKAB Cc1noc(C)c1CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1 9315668 FGVQPBADVVGTHU-UHFFFAOYSA-N 469.408 5.847 0 40 JKAB CCOc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@H]3c2ccccc2)cc1OC 9346234 XLKODRAUQKFWAG-FTJBHMTQSA-N 498.608 5.967 0 40 JKAB CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3N2)cc1 9435512 DLSFSTAITKHJPP-IRLDBZIGSA-N 454.496 5.699 0 40 JKAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccccc1SCc1cccs1 9496375 CQODIVCLVOGDTM-UHFFFAOYSA-N 460.628 6.278 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(COc5ccccc5C)nc4c32)cc1 9584113 MYQMRCLCQPBZMY-XMMPIXPASA-N 466.497 5.012 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)c1C 9645441 AAVFYLWWCOIHSW-KRWDZBQOSA-N 464.591 5.436 0 40 JKAB C[C@@H](OC(=O)CCc1nc2ccccc2s1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9663920 XTKBPSGUSIFTLB-LLVKDONJSA-N 456.873 5.472 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccnn2C2CCCC2)nnc1-c1ccncc1 9672554 OMVJAUMNWJPWHA-UHFFFAOYSA-N 494.024 5.334 0 40 JKAB COc1cccc(NCc2nnc(SCc3nc(-c4cccs4)no3)n2C2CCCCC2)c1 9847182 ZLSZITMDKBIZEY-UHFFFAOYSA-N 482.635 5.808 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 9881580 KWHZXGXAAWCVFL-UXHICEINSA-N 495.668 6.025 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)c(C)c1 9909482 YXFNVXRHJIPMDW-UHFFFAOYSA-N 477.615 5.656 0 40 JKAB O=C(c1cc2cccnc2n(Cc2ccc(Cl)cc2)c1=O)N(Cc1ccccc1)c1ccccc1 10188189 PVZXGJIVPUCDCP-UHFFFAOYSA-N 479.967 5.945 0 40 JKAB COC(=O)c1c(NC(=O)c2nc(SCc3ccccc3C)ncc2Cl)sc2c1CCC2 12062653 AXWOBEVJCTYCST-UHFFFAOYSA-N 474.007 5.320 0 40 JKAB O=C(CCCCCCCCCCCCCCCCCCCCCCCCCO)OC[C@@H](O)CO 12153437 APLJPCNYUIMBNB-NDEPHWFRSA-N 486.778 7.238 0 40 JKAB biogenic C[C@H]1S[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N(c2cccc(Cl)c2)C1=O 12417001 YXSJVLLHYDHXHF-MYYSRTQBSA-N 469.393 5.862 0 40 JKAB COc1ccccc1N(C(=O)Cc1c[nH]c2ccccc12)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)o1 12475892 ZRJBVJRRMLQQEI-GDLZYMKVSA-N 499.611 5.844 0 40 JKAB C[C@H]1CCC[C@H](NC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)[C@@H]1C 12564688 LDDULYDQHBSECT-YYDVJCTNSA-N 466.626 5.360 0 40 JKAB CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2cc1OC 12661657 QYICTIBSWPYCNK-SLQAJWMNSA-N 491.632 6.126 0 40 JKAB Brc1ccc(-c2nnc(CN3CCc4sccc4[C@H]3c3cccs3)o2)cc1 12686338 BUAHPCSKMOHLFI-IBGZPJMESA-N 458.406 5.770 0 40 JKAB O=C(c1cccc(OC(F)F)c1)N1CCN(C(=O)[C@H]2CCCC[C@@H]2c2nc3ccccc3s2)CC1 12742063 RBUNPJZBPXSJHU-PMACEKPBSA-N 499.583 5.156 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)s1 12752477 XCPYBPYRGGQQBS-AWEZNQCLSA-N 485.660 5.602 0 40 JKAB C[C@H]1CCc2c(sc3nc([C@@H](C)Sc4nnc(NCCc5cccs5)s4)[nH]c(=O)c23)C1 12812990 QGMPHOUPESRHCW-NWDGAFQWSA-N 489.717 5.530 0 40 JKAB CC(C)(C)c1ccc(-c2nn(CN3CCN(c4ccccn4)CC3)c(=S)n2-c2ccccc2)cc1 13069359 KWPVXNWZDMACIF-UHFFFAOYSA-N 484.673 5.542 0 40 JKAB COc1cc(/C=C/C(=O)N[C@H](C)c2ccc(CC(C)C)cc2)ccc1OCc1c(C)noc1C 13070302 WCWJQJLSOHBEFF-NRJHKNTJSA-N 462.590 5.968 0 40 JKAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)c4cc(C)c(C)cc4C)nnc23)cc1 13098661 MGULACHWLBHIOF-UHFFFAOYSA-N 482.609 5.496 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)COc3ccc(Cl)c(C)c3)cc2)cc1 13126049 PVRITFPOHFFCME-UHFFFAOYSA-N 496.003 6.689 0 40 JKAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NCC3CCCCC3)c2)cc1 13137989 YOVOSUXEZSGALX-UHFFFAOYSA-N 492.641 5.401 0 40 JKAB COc1ccc(C(=O)Nc2ccc3c(c2)-c2ccccc2C3)cc1S(=O)(=O)Nc1ccc(C)cc1 13138817 FKTNVUAUDWJLBQ-UHFFFAOYSA-N 484.577 5.628 0 40 JKAB C[C@@H](Cc1cccs1)N(Cc1ccc(Cl)cc1)C(=O)c1cc(-c2ccccn2)nc2ccccc12 13145712 QHZPRKXMHIOBLN-FQEVSTJZSA-N 498.051 7.285 0 40 JKAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 13164937 UILUXGSHNSXJQJ-UHFFFAOYSA-N 498.077 6.074 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccc(OC)c2)cc1 13497406 WVMSQXZDQHFMMJ-SANMLTNESA-N 492.641 5.598 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 13499633 XORUSSZGAMGYAE-LOSJGSFVSA-N 492.668 5.159 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C(C)=O)cc2)cc1 13502384 ZFNKOKNKHRHZGO-MUUNZHRXSA-N 483.612 5.684 0 40 JKAB Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5ccccc5F)CC4)n3n2)c1 13562736 KKAHTBRCAMSREQ-UHFFFAOYSA-N 463.560 5.837 0 40 JKAB O=C(Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)C(c1ccccc1)c1ccccc1 14055386 FNSQFDJRRBZFLO-UHFFFAOYSA-N 487.588 6.290 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3)ccc2Cl)c1 14153589 IGJGQXJVCZMKLH-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)CC(c3ccccc3)c3ccccc3)n2)cc1 14183679 QMYABOGQIWDZBV-UHFFFAOYSA-N 455.583 5.607 0 40 JKAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)NCCc2c[nH]c3ccccc23)cc1OC 14268505 ZYBJYXORDPSFMO-UHFFFAOYSA-N 466.541 5.010 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)c3)oc2c1 14275486 ASVAVTYMIGWOMF-NTUHNPAUSA-N 490.028 7.106 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)ccc1NC(=O)c1cccs1 14278742 VFCKUGYRPJYQCD-UHFFFAOYSA-N 497.370 6.284 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 14396642 PEQNGGYNDLEOSM-KRWDZBQOSA-N 480.973 5.700 0 40 JKAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N2c4c(cccc43)[C@@](C)(c3ccccc3)CC2(C)C)cc1C 14671858 SOHFUCQJKFNLRQ-LOYHVIPDSA-N 482.649 6.071 0 40 JKAB Cc1noc2nc(-c3cccs3)cc(C(=O)OCC(=O)N(Cc3ccccc3)CC(F)(F)F)c12 14712934 SSENZQGANXUTQQ-UHFFFAOYSA-N 489.475 5.008 0 40 JKAB O=C(CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1)Nc1cccc(C(=O)O)c1 15018892 ANPMGJDEQBURJY-UHFFFAOYSA-N 470.510 5.110 0 40 JKAB COc1cc(C2SCCS2)ccc1Oc1nc(CN2CCCC2)nc2sc(C)c(C)c12 15171374 QFBHPYONDZNYRC-UHFFFAOYSA-N 473.689 6.183 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 15325890 RXPVOWLABXHICH-UHFFFAOYSA-N 487.046 5.669 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4oc(-c5ccncc5)nc4c3)o2)cc1Cl 16346735 LYHZTKUMHSCXMJ-RMKNXTFCSA-N 455.901 6.764 0 40 JKAB O=C(NC[C@H]1CCC[C@@H](CNC(=O)Nc2ccc(F)c(Cl)c2)C1)Nc1ccc(F)c(Cl)c1 16385434 XAXXUUXDMDWFBL-OKILXGFUSA-N 485.362 6.021 0 40 JKAB CCOc1cc(CNCCc2ccccc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 16688932 WNDHSFMZAYLKQZ-UHFFFAOYSA-N 472.507 5.454 0 40 JKAB CCC(=O)N1N=C(c2ccc(C)c(C)c2)Sc2c1nc(-c1ccc(Cl)cc1)n2C(=O)CC 16806852 CJWGZMQBQSVHME-UHFFFAOYSA-N 466.994 6.081 0 40 JKAB CSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(F)c3)n2)cc1 16846610 ISWYOWNHNOYUFU-UHFFFAOYSA-N 475.592 5.460 0 40 JKAB Cc1nc(-c2cccs2)sc1-c1ccc(SCc2ccc(Br)cc2)nn1 16992398 RTFQVAVUYCKTKR-UHFFFAOYSA-N 460.447 6.692 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Br)cc3)=NN12 19798979 DYZBMYDWVIJHMS-OFNKIYASSA-N 467.750 5.855 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccc(C)c(C)c2)cc1 19947017 YBLKEKFGPQHIMK-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2C(F)(F)F)c(C)c1 20004590 QNEHFILGLMIPBV-JOCHJYFZSA-N 490.547 5.159 0 40 JKAB O=C(NCCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 20452668 YLRAKWIOGIPKFA-UHFFFAOYSA-N 472.566 5.252 0 40 JKAB Clc1ccc(/N=c2\scc(-c3ccc(Br)s3)n2Cc2ccccc2)cc1 20523027 TYMCMYVOIBOEDF-ATJXCDBQSA-N 461.837 6.975 0 40 JKAB COc1ccccc1-c1coc2c3c(ccc2c1=O)OCN(Cc1c(F)cccc1Cl)C3 20649753 MRAMROODFGQTGS-UHFFFAOYSA-N 451.881 5.613 0 40 JKAB biogenic COc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 22278091 RAJSKWXPIVTCBG-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(OC)cc3)cc2)cc1 22518419 HJZXZHJJTPDIND-KRWDZBQOSA-N 486.615 5.014 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(C)c(Cl)c2)cc1 22713143 YAVCFLFTAAAAGO-UHFFFAOYSA-N 476.787 6.979 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)nc2sc3c(c12)CCC3 23599607 PALCUMDQUTUIKD-UHFFFAOYSA-N 489.601 5.212 0 40 JKAB CC[C@H](c1nn(CN(C)Cc2ccc(C(F)(F)F)cc2)c(=S)n1Cc1ccccc1)N(C)C 23845273 IYASERTVCKZGKG-OAQYLSRUSA-N 477.600 5.583 0 40 JKAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCc3ccc(F)c4cccnc34)nnc12 24569905 FTCZGADLLUYRLL-UHFFFAOYSA-N 467.529 5.321 0 40 JKAB CC1=C(C(=O)OC(C)(C)C)C(c2ccc(-c3cccc(Cl)c3)o2)C(C(=O)OC(C)(C)C)=C(C)N1 26964883 UPHNNWPMPDDWCA-UHFFFAOYSA-N 486.008 6.518 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(F)cc2)c(C(=O)c2ccccc2)c1 27520485 IKDJENGZBNRYGO-UHFFFAOYSA-N 452.485 5.870 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2sc3cccc(Cl)c3c2Cl)N2CCOCC2)cc1 30522212 NXNKWKGIWJQENT-QGZVFWFLSA-N 465.402 5.020 0 40 JKAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1C 32116776 ATMNMCCQMTYVKG-UHFFFAOYSA-N 459.571 5.620 0 40 JKAB COc1cc2sc(NC(=S)NC(=O)c3cc(Cl)cc(Cl)c3OC)nc2cc1Cl 32126459 WRAXIVIHXWNVFJ-UHFFFAOYSA-N 476.794 5.401 0 40 JKAB O=C(Nc1ccccc1Br)c1ccccc1OCc1nc(-c2ccccc2)no1 32578526 ROCXLCLDXCOMRL-UHFFFAOYSA-N 450.292 5.330 0 40 JKAB COCCCn1c(SCc2ccc(Cl)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33267941 SZAPAYZLUDUGHU-UHFFFAOYSA-N 453.995 5.384 0 40 JKAB Cc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 33562725 MEDNAIVJKZKASW-JWGURIENSA-N 491.543 5.841 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2C)n1C 33715835 UGVXCSUJBGYRMF-UHFFFAOYSA-N 450.539 5.034 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)N=C2O)ccc1OC(=O)c1cccc(C)c1 34869313 SODVCMDBMHFOMQ-PXLXIMEGSA-N 484.508 5.428 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnnn3-c3cccc(Cl)c3)ccc21 39973569 NRMQUUSUVFHEDV-UHFFFAOYSA-N 462.966 5.174 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)cc1 46078895 HJHHTOAIOMKGPB-UHFFFAOYSA-N 462.933 5.362 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN[C@@H](c2ccccc2)c2cccs2)cc1 57286241 JUZLAOASUYCTBO-SANMLTNESA-N 471.582 5.327 0 40 JKAB COc1cc2c(cc1OC)CN(Cc1cc3sccc3n1Cc1ccc(C(C)(C)C)cc1)CC2 57719679 SAWHPVSLUDQMFC-UHFFFAOYSA-N 474.670 6.624 0 40 JKAB CC/C(=C\C=C\[C@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@@H]([C@@H](C)C(=O)O)CC[C@@H]1C 60184332 HSZFOQSMGNAIJM-IWHHVUORSA-N 465.634 6.213 0 40 JKAB biogenic,in-vitro CCc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 64557947 JRMBHXZROMPSEQ-NRFANRHFSA-N 453.947 5.234 0 40 JKAB CSc1cccc(NC(=O)c2ccccc2OCC(=O)N(Cc2ccccc2)c2ccccc2)c1 66088034 IQEPDDUKCIWYDN-UHFFFAOYSA-N 482.605 6.273 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N[C@H](c1ccccc1)c1ccccc1Br 67192449 POKUOWSPWXFMBN-CLJLJLNGSA-N 474.398 6.666 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)NCCc1ccc(Cl)cc1 67216478 AXHJTZUOEOUIHA-UHFFFAOYSA-N 490.437 5.205 0 40 JKAB CC[C@H]1CCCCN1c1cc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)ncn1 67255833 AVPXGWBRRUFFBD-AWEZNQCLSA-N 458.937 5.649 0 40 JKAB Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)ccc1Br 67689367 SIPMUWGIHQBJLB-UHFFFAOYSA-N 474.424 5.244 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2ccc(N(CC(C)C)C(=O)OC(C)(C)C)nc2)cc1 72214596 UHEHKVDNQWWHBY-HSZRJFAPSA-N 487.666 5.703 0 40 JKAB Cc1cccc(Oc2ccccc2NC(=O)/C=C/c2ccc(OCc3cn4ccccc4n3)cc2)c1 89677857 RGFJQQNAJAJXCI-SAPNQHFASA-N 475.548 6.666 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2)Nc1cccc(F)c1 97656623 AZNORAFQKWUWLT-CYVLTUHYSA-N 484.502 6.185 0 40 JKAB COc1cc(OC)cc(C(=O)N2C(=S)N(c3ccc(F)cc3)[C@@]3(C)C[C@H]2c2ccccc2O3)c1 100033623 GTVQUHMXQAJYNK-BKMJKUGQSA-N 478.545 5.330 0 40 JKAB Cc1cc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc2c1C(=O)N(c1ccc(Cl)cc1)C2=O 100962368 UIZDEHLYXXWMFT-LJQANCHMSA-N 479.319 5.150 0 40 JKAB Cc1c(OC(=O)[C@H]2CC[C@H](CNC(=O)OCc3ccccc3)CC2)ccc2c3c(c(=O)oc12)CCC3 101126211 ZBNWDFJZWLYTJL-TYKWCNGQSA-N 489.568 5.228 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(CC(C)C)cc1 102187844 AIHDAPMXABDLBI-LGGPRVQUSA-N 483.630 5.784 0 40 JKAB C[C@@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N1CCCCCC1 102380606 MMKJGTBEOOCNFR-TUFLPTIASA-N 486.657 5.488 0 40 JKAB COc1cc(C(=S)N2CCCCC2)c(Br)cc1OCc1ccc(Cl)cc1Cl 107974436 GCAFPXKSTGCGEF-UHFFFAOYSA-N 489.262 6.505 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@@H]2[C@H](C)C2=NC[C@@H](C)CC2)C1 118928754 AVFPEFZPKZCVMP-SHDQJPGKSA-N 499.736 6.626 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4[C@]3(O)C=C[C@@]2(O)C1 118935428 ZVLCARRIKFQCGO-XOSHYJKTSA-N 472.710 6.067 0 40 JKAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 222428619 HKHQXBVGOCUPMG-HITNAYAXSA-N 490.559 5.138 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)(C)C)cc1 222523210 MYYKGDSKIYRASP-MHZLTWQESA-N 474.620 5.442 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 222753664 HMRNUDKORWYYSU-SANMLTNESA-N 478.633 5.330 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccc(C)cc1 223206858 QEERQQADNVUIQP-MOPGFXCFSA-N 491.495 5.572 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 223286730 IMHBJAZAAFELPI-GOSISDBHSA-N 481.489 6.118 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 223483275 CKVIQHMONGLUNR-HHHXNRCGSA-N 476.592 5.069 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 223483983 CNHLTJFPSNVFLX-QFIPXVFZSA-N 493.475 6.020 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 223774312 AOSBHJLGJNPSAJ-ZEQRLZLVSA-N 459.596 6.012 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223793858 ZDXKNGACEVWMOY-NRFANRHFSA-N 469.840 5.913 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224034243 AWBYEIODDSUGLY-HSZRJFAPSA-N 461.071 5.588 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c1 224126823 YEVBDPMGOXGRJD-UHFFFAOYSA-N 471.022 5.504 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 224212680 CBWYSLQJWOFFEY-BJKOFHAPSA-N 454.555 5.056 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)c1 224254168 NSJCJMBSJREJMI-JWQCQUIFSA-N 468.582 5.144 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1COc1ccc(Cl)c(C)c1 224549998 MQWWPQFYNJTXFD-QGZVFWFLSA-N 458.385 6.771 0 40 JKAB CCOc1ccc(C(=O)Nc2c(C)cccc2CC)cc1COc1ccc(-c2ccccc2)cc1 224553290 JYKXCFRYQFSYOA-UHFFFAOYSA-N 465.593 7.454 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 224944101 LATAAGJVVWKMFW-QGZVFWFLSA-N 479.448 5.613 0 40 JKAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)C)c(Cl)c1 225144456 LFSBVLNMAZVNLS-YADHBBJMSA-N 468.026 5.328 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(Cl)c1 225201135 ALSFTZZIAZVHTQ-QGZVFWFLSA-N 491.857 5.511 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225210432 XWIFLXPOFRYGBG-SANMLTNESA-N 482.640 5.758 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 225219180 DSUCHPAVPCBMJC-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 225254792 RHSJASYCKQBDMW-NRFANRHFSA-N 451.007 5.046 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C)cc1 225315978 VQQLYXNUZQKCDE-AREMUKBSSA-N 450.623 5.193 0 40 JKAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C 225368292 IPUBDVPCBQQMHM-RRPNLBNLSA-N 490.673 5.645 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccccc2Oc2ccccc2)cc1 225456757 UXOSJCAJWSHVTF-MOHJPFBDSA-N 454.551 6.258 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)cc(C)c1Br 225548468 NDXNAWFCEFVITD-KRWDZBQOSA-N 495.845 5.040 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccc(C)cc1C 225641365 LPWDSKRXLWJBIR-SANMLTNESA-N 478.658 5.768 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225668963 KEFJYZUQOCOPST-FQEVSTJZSA-N 457.058 5.760 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 225738395 ZVBTXTLKGMHUDX-WZONZLPQSA-N 463.449 5.957 0 40 JKAB Nc1nnc(/C=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(I)c2)o1 226338598 ZBNBSVWLFUDZKA-ZZXKWVIFSA-N 488.112 5.313 0 40 JKAB C[C@]12C[C@@H]3N[C@H]1CCCC[C@H]2N(C(=O)c1cc(-c2ccccc2Cl)no1)[C@H]3Cc1ccccc1 257237710 HHUGTJCVHHTJAE-BJZLELLRSA-N 476.020 5.742 0 40 JKAB COc1ccc(CCc2nc(N3CCC[C@@H]3c3ccc(Br)cc3)ncc2C(=O)O)cc1 257249386 JICCDWUQEDPGOE-JOCHJYFZSA-N 482.378 5.073 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2c(O)cccc2[C@H]2OC[C@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21 257284075 PBDQYQGRHKPCGM-QEKRHFMCSA-N 471.638 6.385 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@@H]3c3cncc(Cc4cccc(F)c4)n3)CCCC2)cc1 257298450 RLQSYTLXVDZYFI-AREMUKBSSA-N 459.565 5.391 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccccc2O)c(C)c1 408541941 FYLDDBDGJGKFFO-UHFFFAOYSA-N 464.978 5.641 0 40 JKAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1 408559406 WVMFQQCKMQXATR-UHFFFAOYSA-N 491.824 5.085 0 40 JKAB Cc1cccc(CN(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 408602635 AHTVHSOXMUDUNR-UHFFFAOYSA-N 463.043 5.068 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccco4)cc3)ccc21 408618376 FYQNMPMYBXYLKL-GDLZYMKVSA-N 495.604 6.434 0 40 JKAB Cc1ccc(S(=O)(=O)NC2CCCCCC2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408618919 GOMACUXYKSHWRK-UHFFFAOYSA-N 454.514 5.267 0 40 JKAB CCOc1c(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)cccc1OC 408634748 XFJNCRVNJPWARO-YVLHZVERSA-N 462.911 5.024 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3C(=O)c3ccccc3)C2)cc1 408645122 HKOWQIKLBQGYJC-WIYYLYMNSA-N 489.955 5.047 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 408670869 JNEHOWZMIGEXPH-UHFFFAOYSA-N 459.716 6.008 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NC(c2ccccc2)c2ccccc2)cc1 408675994 MMYGWTUDFNRUJB-UHFFFAOYSA-N 474.560 6.094 0 40 JKAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 408688776 XLTAZBRIQGKGDD-AGTZKDDFSA-N 498.582 5.898 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)c1 408696622 CQDMATVMWJVFRZ-UHFFFAOYSA-N 469.328 5.511 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2cccc(Cl)c2)c(C)c1 408698751 PCWGOKQFTXZNMA-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB Cc1cccc(COc2ccc(/C=C3\S[C](Nc4ccccc4)N([C@H]4CCCC[C@H]4C)C3=O)cc2)c1 408812803 XHNMRNGDSPFNFZ-OKHNNKAOSA-N 497.684 7.628 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1Cl 408907778 RLZFAQRHSVNAQN-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)N2C(c3ccc(-c4ccccc4)cc3)=CSC2=N1 408989693 LIRYMAIGWNLPHE-SSEXGKCCSA-N 499.639 7.724 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCc1cccc(F)c1 408989784 MBGGVDFCGSWBNP-UHFFFAOYSA-N 478.589 6.840 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Br)cc2)N[C@H]1c1ccccc1OCC 408992510 TUYQHXJCSKGXMM-NRFANRHFSA-N 489.435 5.619 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)Cc2cccc(C)c2)cc1 409066577 WBZHMEGOGHMTTO-UHFFFAOYSA-N 476.520 5.152 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(F)cc1 409095273 HGRNGNVBXKYLJT-CIAFOILYSA-N 466.896 5.554 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3ccccc3Cl)c(OCC)c2)cc1 409112006 BGHXUFHRKIUQBM-UHFFFAOYSA-N 490.825 7.091 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 409118478 NLJOLZZGVONZLG-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409120378 VJIUNZKOHVXFOI-UHFFFAOYSA-N 471.211 7.808 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(I)c1OCc1ccccc1F 409178124 JKLHMMYIAGWFAM-UHFFFAOYSA-N 497.735 6.283 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O 409200158 HFESJDIRQMBFOU-SSDVNMTOSA-N 482.989 5.579 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4)C3=O)cc2)cc1 409239713 DIALMLXRFLNFSE-JCMHNJIXSA-N 460.580 5.821 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1C 409388802 WIUNPCQEGGOJPF-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cc(F)c(F)c(F)c1)c1cn(CCC(C)C)c3cccc(c13)N2 524732430 CLZLJHLXJBLQSS-QFIPXVFZSA-N 467.491 5.305 0 40 JKAB CCCCOc1ccc2c(c1)[C@H]1O[C@@H](CCc3cccc(F)c3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264814 PELUWSPSKKJYKC-KELBGUDLSA-N 456.554 5.955 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCC(=O)O)Cc3cccc(F)c3)ccc2O1 585267504 OSFXQFCQWJZEDW-HHHXNRCGSA-N 481.951 5.533 0 40 JKAB O=C(CCc1ccccc1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570645 MHTUZZKWIRGTGR-UHFFFAOYSA-N 474.689 5.745 0 40 JKAB COc1ccc2oc(=O)c(-c3csc(N(Cc4ccccc4)c4ccccc4F)n3)cc2c1 1889299303 VIOPIEBKTKTSFO-UHFFFAOYSA-N 458.514 6.403 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C(C)(C)C)C4)cc1 933061 JKGXOGKQRIALEF-HNNXBMFYSA-N 468.648 5.532 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc2nn(-c3ccc(C)cc3C)nc2c1 1053222 HVNVWVFWJLQPTE-UHFFFAOYSA-N 451.324 5.061 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2-c2ccc(C)cc2)cc1 1222353 MYGYQRLCTGCYMA-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB COc1c2c(cc3c1[C@@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)N(C)CC3)OCO2 1280342 RXLGJHRPYZIAAS-ZQMYSKGWSA-N 465.634 5.590 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccccc1)c1ccccc1C 1331574 YRMJRNMLXDSHDK-GDLZYMKVSA-N 498.648 5.694 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc2ncccc2c1)N(Cc1ccco1)C(=O)c1cccs1 1353737 KPUQNHFKPNFZIF-RUZDIDTESA-N 473.598 5.722 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4 1376570 SLZSDGZMUBQVQJ-UHFFFAOYSA-N 463.632 5.388 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2Cl)oc1NCc1ccccc1 1548845 PVURPOOHBSACSA-UHFFFAOYSA-N 459.354 6.093 0 40 JKAB Cc1nc(SCC(=O)Nc2ccc(Cl)cc2)c2sc(=S)n(-c3ccccc3)c2n1 1638192 WSLLSEAPOBQYDB-UHFFFAOYSA-N 459.021 5.904 0 40 JKAB Cc1cc(C)c(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4Br)coc3c2)c(C)c1 1780023 AYPHVOCCZKJDGA-UHFFFAOYSA-N 479.326 6.492 0 40 JKAB CCOc1c(Br)cc(/C=C2/N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1OC 2082874 JCBVIZWIYQMWGJ-PJQLUOCWSA-N 472.669 5.133 0 40 JKAB Cc1c(C)c(C)c(COc2ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc3c2C)c(C)c1C 2121031 YQSSWFVABQKWNE-UHFFFAOYSA-N 480.560 6.996 0 40 JKAB biogenic C[C@H](NC(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)c1ccccc1 2188460 XUIZZBSJBPKNBN-HNNXBMFYSA-N 482.030 6.172 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=S)Nc1ccccc1 2281824 UDBAWMGUFIMCGV-UHFFFAOYSA-N 458.608 7.068 0 40 JKAB O=C(Nc1ccc(Oc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1)c1ccccc1 2297586 KITGNDOHNFJKOM-UHFFFAOYSA-N 451.913 6.995 0 40 JKAB CCCCCCSc1nc2nc3c(cc2c(=O)n1-c1ccc(OC)cc1)COC(C)(C)C3 2304645 WCSRYDKKJICKKW-UHFFFAOYSA-N 453.608 5.313 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1c1nc2ccc(F)cc2s1 2353003 LOOXRJUIEURTSF-HXUWFJFHSA-N 462.889 5.945 0 40 JKAB O=C(C[C@H](O[C@@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccc(Cl)s1 2361709 OWORDCYKTSWVMB-POYBYMJQSA-N 455.401 5.418 0 40 JKAB CSC1=NC2=NC3=C([C@@H](c4cccc(Cl)c4)Oc4ccccc43)[C@@H](c3ccc(C)cc3)N2N1 2398788 GAVMWKJDHGUTBH-DNQXCXABSA-N 473.001 6.143 0 40 JKAB O=c1c(-c2ccccc2)c(C(F)(F)F)oc2cc(OCc3ccc(Cl)cc3Cl)ccc12 2411359 DSEGACOYWFTYOV-UHFFFAOYSA-N 465.254 7.365 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)cc1 2414166 BXAJLAGTOPORFG-HSZRJFAPSA-N 463.892 5.382 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)cc1 2434335 WKLISCLETRKKIZ-UHFFFAOYSA-N 496.976 5.147 0 40 JKAB CSc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCCCC2)cc1 2546403 UKMRUHLDYQMDEM-DEOSSOPVSA-N 450.673 6.914 0 40 JKAB CCOc1cc(NC(=O)c2ccc(F)cc2Cl)c(OCC)cc1NC(=O)c1ccccc1 2640485 PWEKRZGMGXGVFH-UHFFFAOYSA-N 456.901 5.781 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 2649807 ZSNAEOZFHYOANV-UHFFFAOYSA-N 460.886 5.473 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(OCc3ccccc3)cc2)N1c1nccs1 2704220 MYZUGAXASVVWAF-HSZRJFAPSA-N 466.518 5.578 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cccc(C)c2O3)cc1 2713121 RQAWAWZXSWTXAO-UHFFFAOYSA-N 453.567 6.188 0 40 JKAB CC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nc(-c2ccccc2)cs1 2751033 CJHAGLMLLJDWIU-SFHVURJKSA-N 460.588 5.149 0 40 JKAB C[C@H](c1ccccc1)n1c(-c2cccc(COc3ccccc3Br)c2)n[nH]c1=S 2791933 XVINFJDTGMRLBT-MRXNPFEDSA-N 466.404 6.558 0 40 JKAB O=C(CSc1nnc2ccc3ccccc3n12)Nc1cccc(-c2nc3ccccc3s2)c1 2890727 WPWYTUYOIZEUAN-UHFFFAOYSA-N 467.579 5.890 0 40 JKAB COc1ccc(C(=O)C[C@H](Nc2cccc(Br)c2)c2cccc(Br)c2)cc1 3211935 YOUINDNXKCTMBM-NRFANRHFSA-N 489.207 6.646 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc4cc(OC)ccc4c3)n2-c2ccccc2)cc1 3230713 ZPTCMWYETXZKFO-UHFFFAOYSA-N 481.577 6.080 0 40 JKAB Cc1cc(C)cc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccccc5)nn24)CCCC3)c1 3260291 MCNFTOVAJYEHLB-UHFFFAOYSA-N 476.649 7.211 0 40 JKAB COc1ccccc1Cn1c(SCc2ccc(Br)cc2)nc2ccccc2c1=O 3287069 LJBALZVRJPPAIP-UHFFFAOYSA-N 467.388 5.508 0 40 JKAB O=S1(=O)c2ccccc2N[C@H](c2cccc(OCc3ccccc3)c2)N1Cc1ccccc1 3633475 MXBPNYNVHSJJBS-MHZLTWQESA-N 456.567 5.581 0 40 JKAB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc2sc(C(=O)N3CCC(C)CC3)c(N)c12 6246263 JSAAQQYBJYLSFR-UHFFFAOYSA-N 471.626 6.402 0 40 JKAB CCc1ccc(-c2nc3cc(NC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)ccc3o2)cc1 6283989 HMDDPUYLWSMBPP-UHFFFAOYSA-N 473.642 6.477 0 40 JKAB Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C 6442591 WXRLSHJFOCAWKW-HHHXNRCGSA-N 496.659 5.315 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@H]12 6632127 VVWYNQNQPZKURA-QYRZKEDASA-N 477.560 5.411 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC(=O)[C@@]2(O)C1 8382300 QEDZDAWIPDLZAN-YXEBWYKLSA-N 460.699 6.333 0 40 JKAB biogenic,in-vitro COc1cccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2cccc(C(F)(F)F)c2)c1 8427285 SLLATGJFFHRSOL-QFIPXVFZSA-N 475.308 6.832 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)c3cc4c5c(oc4c(C)c3oc2=O)CCCC5)cc1OC 8437578 RIFIWOKXOWQQJS-UHFFFAOYSA-N 466.533 7.078 0 40 JKAB CCOC(=O)c1cnc(SC)nc1NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@H]21 8453507 SILFNQOVSYQDFF-MXSCXNJPSA-N 481.706 6.621 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)cc1OC 8756654 CUUUIHRSKFAJJQ-VWLOTQADSA-N 486.531 6.248 0 40 JKAB CC1CCN(C(=O)[C@@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)CC1 8766658 LYDLMQHNVHPHAH-HXUWFJFHSA-N 464.009 5.323 0 40 JKAB S=c1n(CN2CCCCC2)nc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1 8809806 WRRZGUMICZCDRW-UHFFFAOYSA-N 462.663 6.473 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)cc3O)nc2c1 8833340 ZWLGDLBPPYAYKT-UHFFFAOYSA-N 489.597 5.979 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)c2ccccc2C)c2cc3sc(=O)oc3c3ccccc23)cc1 8834331 KEWSHRLCPYEOFU-UHFFFAOYSA-N 489.574 5.660 0 40 JKAB COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl 8836408 MLLGJXARWOSVQU-UHFFFAOYSA-N 489.384 5.358 0 40 JKAB Cc1cccc(-c2nc3cc(NC(=O)c4cc(I)ccc4Cl)ccc3o2)c1 8989814 GHMQGHAIZDSWGI-UHFFFAOYSA-N 488.712 6.314 0 40 JKAB COc1ccc2cc([C@H]3CC(c4ccc(Cl)cc4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1 9046526 NUARSRIUBWIUCH-OAQYLSRUSA-N 486.355 5.483 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@]3(c3ccccc3)C2=O)cc1 9076344 IHIZPTOMMUMKHH-PVTPYKNESA-N 460.533 5.368 0 40 JKAB O=C(N[C@H]1CCSc2ccc(Cl)cc21)C1CCN(C(=O)c2ccc(Br)cc2)CC1 9112176 NRFLQDBTRBYBLL-IBGZPJMESA-N 493.854 5.308 0 40 JKAB Cc1ccccc1-c1nc2c(c(SCc3ccccc3F)n1)Cc1c(CO)cnc(C)c1O2 9116403 VZCFVITVJJFPOC-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB Cc1sc2nc(-c3ccc(C(=O)N(C)Cc4cnn(Cc5ccccc5)c4)cc3)nc(N)c2c1C 9117775 XPLPGXLYKSWYAB-UHFFFAOYSA-N 482.613 5.074 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2[C@H](C)CC)CC1=O 9191645 XKICQKWFHPKLHX-PKTZIBPZSA-N 497.639 6.548 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1ccc(C)cc1 9233329 HWPNJKIZWQSDLW-ZMOGYAJESA-N 497.975 6.612 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9237067 KAOMBEITWDFZNA-YADHBBJMSA-N 492.004 5.395 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(COc5ccc(C)cc5)nc4c32)cc1OC 9281207 ILIVBABNOYKMSY-VWLOTQADSA-N 496.523 5.020 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@H]3c2ccccc2)cc1OC 9345753 SJYDGDNRKYZGGX-RPBOFIJWSA-N 472.932 5.161 0 40 JKAB COc1cc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2ccc(C)cc2)cc(OC)c1OC 9427510 DXWOOGNWQYROSS-UHFFFAOYSA-N 472.541 5.018 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2ncnc3sccc23)cc1 9491281 QVANUGKSXXOPDK-NRFANRHFSA-N 460.584 5.170 0 40 JKAB CC1(C)Cc2cccc(OCc3ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)c2O1 9573766 JRBHSZYLRCXCJP-UHFFFAOYSA-N 460.549 5.081 0 40 JKAB CCCCn1c(NCc2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)nc2ccccc21 9635799 BQPBMPTXDGTEPZ-JGCGQSQUSA-N 499.662 7.804 0 40 JKAB FC(F)Oc1ccc(-c2cs/c(=N\c3ccccc3Cl)n2CCc2ccccc2)cc1 9662314 SSKNGVNRERYEAU-COOPMVRXSA-N 456.945 6.947 0 40 JKAB Cc1ccc([C@H](NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)C(=O)Nc2ccc(C(C)C)cc2)cc1 9834757 DGZDCGIFZVQEMI-RPWUZVMVSA-N 479.621 5.314 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4nc(C5CCCCC5)sc4n3)c2)cc1 9858780 IITVTSSBPDHQGT-UHFFFAOYSA-N 474.586 5.338 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)NCCc3c[nH]c4ccccc34)[C@H]2c2ccccc2)cc1 9872638 ZZTCKTTYBVAJSA-LBNVMWSVSA-N 467.569 5.020 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3ccccc3c2=O)c(C)c1 10211470 DORGILWSLHKEGZ-UHFFFAOYSA-N 457.599 5.659 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3-c3ccccc3)c2C)cc1 10314470 YRAAMKIUOKFJNZ-UHFFFAOYSA-N 456.567 6.024 0 40 JKAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1 10339175 OAJWXDBSUSZLGC-GOSISDBHSA-N 472.994 5.542 0 40 JKAB Cc1cccc(-n2c(SCc3nnc(-c4ccccc4Cl)o3)nc3cc(Cl)ccc3c2=O)c1 11539129 YJQYVDUQTZYKQF-UHFFFAOYSA-N 495.391 6.343 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1OC 11614727 IKJOKODOGAJDSI-SANMLTNESA-N 492.616 5.176 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1ccc(F)c(Cl)c1 12375511 FQNOXJRMGXJWNC-HSZRJFAPSA-N 473.356 5.612 0 40 JKAB COc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 12377800 OULSIHHTRUOOAW-SXGWCWSVSA-N 474.358 5.962 0 40 JKAB CN1C(=O)[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2c3ccccc3O[C@@]13CCCC[C@@H]23 12378387 ZCDLMRWPLDMLNU-AEHZEFANSA-N 480.608 5.366 0 40 JKAB COc1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C(=O)/C2=C\Nc1cccc2ccccc12 12524723 DTVLMTVAHIMVQG-JLPGSUDCSA-N 454.913 6.142 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1 12562758 ZRGOCYIZRPCHIN-UHFFFAOYSA-N 450.926 5.073 0 40 JKAB O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)C(c1ccccc1)c1ccccc1 12565216 VEGYLRBJVGLRLJ-UHFFFAOYSA-N 486.449 6.908 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Cl)cc3)CC2)c2ccccc12 12785073 MVLRDDJVCZFVNH-QGZVFWFLSA-N 450.966 5.231 0 40 JKAB COc1ccc2c(=O)c(Oc3ccc(C(=O)NCCc4c[nH]c5ccccc45)cc3)c(C)oc2c1 12899134 IWDSDVJSWJBXGP-UHFFFAOYSA-N 468.509 5.356 0 40 JKAB biogenic CCOc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13025770 SYMREYBGBHXCSN-DEOSSOPVSA-N 450.510 5.264 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)c(F)c2)cc1OC 13026359 XOUKKWVESKQZJG-VWLOTQADSA-N 480.536 5.191 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1C 13095502 QKPGAACBRHOQBY-UHFFFAOYSA-N 498.655 5.488 0 40 JKAB O=C(/C=C/c1cc(Br)ccc1OC(F)F)Nc1ccc2c(c1)nc1n2CCCCC1 13095602 BZSWUJGFRDZAPQ-BJMVGYQFSA-N 476.321 5.779 0 40 JKAB CCc1ccc(CN(C)Cn2nc(-c3ccc(Cl)cc3)n(C[C@H]3CCCO3)c2=S)cc1 13097941 SKMPWRWYWPVGLA-JOCHJYFZSA-N 457.043 5.565 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2c[nH]c3ccccc23)cc1 13101151 WCUGLKOYFZGESV-UHFFFAOYSA-N 468.582 5.713 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(C(C)=O)c2)cc1 13498036 RXYJNPQRNIRUFO-MHZLTWQESA-N 490.625 5.335 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498080 VWQWEZMSPZILRO-SANMLTNESA-N 464.606 5.567 0 40 JKAB Cc1cc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498876 BPTDVHZZGPYHPE-RUZDIDTESA-N 490.677 5.708 0 40 JKAB Cc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)[C@@H](c2nnnn2C2CCCC2)C(C)C)cc1 13500333 LJSOLULKAZMJDR-HHHXNRCGSA-N 484.648 5.646 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500946 ZEMBWSXBPZUJRX-XMMPIXPASA-N 490.677 5.933 0 40 JKAB Cc1cc(SCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)nc2ccccc12 13527244 XYTWNSUCFJIKOM-FQEVSTJZSA-N 458.583 5.777 0 40 JKAB COc1ccc(-c2c/c(=N\c3nc(-c4cccs4)c(C)s3)c3ccccc3o2)cc1OC 13593232 FALCAZFUVDNKFP-NLRVBDNBSA-N 460.580 6.843 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1ccc(OCCC(C)C)cc1 13634702 MSKFPZFCKODNKZ-NDEPHWFRSA-N 481.596 6.451 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)COc4ccccc4)nn32)cc1 13770448 GKBNGQSGHJTCLK-DHIUTWEWSA-N 489.963 5.104 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccccc1SCC(=O)NCC1CCCCC1 14135925 TUMQHXDNIBNYHB-UHFFFAOYSA-N 490.673 5.208 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=S)NC(=O)c1ccc(OCc2ccccc2)cc1 14269486 HLRBASGZEKKLAS-UHFFFAOYSA-N 469.404 5.772 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2cccs2)c(OC)c1 14278749 LDUNOYVFSYSMPR-BJMVGYQFSA-N 487.375 5.432 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)cc1C 14665135 GXDANMFKQOAUGQ-FQEVSTJZSA-N 480.630 5.808 0 40 JKAB CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2cccc3c2N1C(=O)[C@@]31SCC(=O)N1c1ccccc1 14671846 PEZCGDPDPNYLPN-IZLXSDGUSA-N 489.040 6.108 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)c2ccccc2OCc2ccc(Cl)cc2)c2ccccc2)c1 15911671 ZKYXJZYCOJHPAQ-NDEPHWFRSA-N 499.994 7.073 0 40 JKAB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1 15974775 FYXOTMPMUXGLFV-GOSISDBHSA-N 488.997 5.262 0 40 JKAB COc1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1Br 16226675 RYUGWSZKNARLBU-UHFFFAOYSA-N 455.786 5.453 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1 16688143 QZJMLHDUDGHRAQ-UHFFFAOYSA-N 454.354 5.271 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)c1ccc2ccccc2c1 16789160 VPEFEVJHNDBZPT-UHFFFAOYSA-N 490.415 7.369 0 40 JKAB CCN(CC)C(=O)[C@@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)c1ccccc1 19297773 QIZVNVWZVWTJCM-VWLOTQADSA-N 477.678 5.014 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 19929285 NLCLIEIAVAWENK-UHFFFAOYSA-N 468.760 5.104 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc1Cl 20153045 SHIMBFLGDWLGTH-UHFFFAOYSA-N 485.776 5.535 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2Cl)CC1 20528643 KETCBGYBDHXIJI-UHFFFAOYSA-N 468.812 5.594 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 22054956 BHYOQNUELFTYRT-PAMFVNDTSA-N 466.728 7.216 0 40 JKAB biogenic O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 22278747 ZHJZRULUKFPZNP-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 22278755 MVGGSEWAQJUDRJ-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB COc1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c(OC)cc1Cl 22442582 JNSWWIAYEPKSHK-UHFFFAOYSA-N 474.966 5.027 0 40 JKAB S=C(Nc1cc(Cl)ccc1Oc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 22573018 QSRMLZIIPRUFNR-JXMROGBWSA-N 464.034 6.160 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2ccc(NC(=S)Nc3ccccc3)cc2)cc1 22574491 DZOWIRRRBAJCDO-INIZCTEOSA-N 464.616 5.573 0 40 JKAB COc1cc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc(Cl)c1OC(C)C 22605521 DTZNSNHPVOSMJJ-UHFFFAOYSA-N 486.037 5.217 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)cc1 22715760 SXODBJPFROQHCE-MRXNPFEDSA-N 479.374 6.788 0 40 JKAB NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 22819813 HFENNTASHSKNJZ-UHFFFAOYSA-N 498.995 5.954 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)c3nc(C)no3)nnc2-c2ccc(Br)cc2)cc1 22830959 ZHDRAHKHYYZSGZ-CYBMUJFWSA-N 486.395 5.640 0 40 JKAB Cc1ccc(Cl)c2sc(N(C[C@@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)nc12 22889468 XBWGESQFPHNBHC-QFIPXVFZSA-N 491.056 6.992 0 40 JKAB Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 23182366 OFGHVXMCHQBIHP-UHFFFAOYSA-N 473.558 5.875 0 40 JKAB O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCC(c2nc3ccccc3o2)CC1 23534182 DAZRVPWQOBFHOG-UHFFFAOYSA-N 492.929 5.518 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)nc3ccccc32)cc1 25393654 ZWKHZWYWAQYOTF-QFIPXVFZSA-N 459.615 5.906 0 40 JKAB COc1ccc(OCC(=O)n2c(SCc3ccc(Cl)cc3Cl)nc3ccccc32)cc1 27019016 UDXNQDFFCIAYED-UHFFFAOYSA-N 473.381 6.363 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2c(C)cccc2C)CC1=O 31903481 JWTMUCWOUBNXRA-HSZRJFAPSA-N 483.612 6.041 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)C(Cl)(Cl)Cl 32116503 LTLNMYLBSZXSQV-UHFFFAOYSA-N 450.503 5.272 0 40 JKAB CN(C(=O)COc1ccc(C(C)(C)C)cc1)[C@@H](c1ccc(Cl)cc1)c1c[nH]c2ccccc12 32622440 UZDLLIKVMNZYJW-MHZLTWQESA-N 461.005 6.746 0 40 JKAB COc1ccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)c3ccccc3c2=O)cc1Cl 32810278 HOZYBKHMNVCIII-UHFFFAOYSA-N 498.764 5.127 0 40 JKAB CCOc1ccccc1-c1noc(-c2cn(CC)c3cc(N4CCCCC4)c(F)cc3c2=O)n1 33255959 RIUFITOUXCOGCO-UHFFFAOYSA-N 462.525 5.267 0 40 JKAB CCCOc1c(Br)cc(/C=C2/C[C@@H](C)Cc3c2nc2ccccc2c3C(=O)O)cc1OC 33490508 CWEIHIUVNTYPSY-UHVIJJLKSA-N 496.401 6.616 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cc(Cl)cc(Cl)c4OC)c3)nn12 33525856 QBANGCOLETUCOI-UHFFFAOYSA-N 462.362 5.291 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)cc1 33612269 XKCJEONPFDMJLF-XMMPIXPASA-N 477.586 5.089 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 35535112 FGYNWDDVMWPICQ-HYFFOGBASA-N 486.033 6.778 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)[C@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)cc1 35982638 DPTHAGGFFIWJGR-BSXOAJBOSA-N 497.085 6.163 0 40 JKAB FC(F)Oc1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccccc2)[C@H]3c2ccc(OC(F)F)cc2)cc1 51330379 FIWOXFYZQXGXPG-MHCOWZRKSA-N 496.504 7.690 0 40 JKAB CCC[C@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1cccc(C(F)(F)F)c1 62626086 YEPBSTZYUBZTBG-IOUNIBQOSA-N 494.579 5.376 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccsc3c2=O)c1 67216153 WFHBFPUXYVKUDU-UHFFFAOYSA-N 475.517 5.505 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccsc3c2=O)c1 67216853 VZZGCJKNHLPGPL-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB Cc1cc(-n2c(SCC(=O)N[C@H](C)CCc3ccccc3)nc3ccsc3c2=O)ccc1F 67673702 NGJYOPARNDEDHN-QGZVFWFLSA-N 481.618 5.124 0 40 JKAB C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2[C@@H]2CC(c3ccc(-c4ccccc4)cc3)=NN21 72333668 GEVVGYVBVICDAI-YTMVLYRLSA-N 495.420 7.533 0 40 JKAB O=C(c1ccc2nsnc2c1)N(Cc1ccccn1)c1nc2c(C(F)(F)F)cccc2s1 77099363 VUEWSHGPIDTGSV-UHFFFAOYSA-N 471.489 5.562 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(-c2csc(-c3ccc(Oc4ccc(Cl)cc4)cc3)n2)cc1 80346111 VUVLFAAKWXFSFH-UHFFFAOYSA-N 499.057 6.953 0 40 JKAB CC(C)(C)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(O)=S)cc1 90635674 XZHZSDWLOGCJLR-VWLOTQADSA-N 459.611 6.319 0 40 JKAB Cc1ccc(NC(=O)OCCN(CCOC(=O)Nc2ccc(C)cc2)Cc2ccccc2)cc1 90636032 RELFEZQGHKPMBY-UHFFFAOYSA-N 461.562 5.603 0 40 JKAB C[C@@]12CN(Cc3ccccc3Br)C[C@](C)(CN(C(=S)Nc3ccccc3)C1)C2 100333305 XMSYYNBUKFUHCL-DHIUTWEWSA-N 458.469 5.380 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccccc1)N2 100870026 WBQPQHBWLNJSFR-HRNYAPDYSA-N 453.933 5.639 0 40 JKAB CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)CC1 101324732 ZHLJXPXMGVKUAT-IYBDPMFKSA-N 489.996 5.562 0 40 JKAB COC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)C)cc1 102187855 CTEHAJJGIQWSPZ-XEYPJELSSA-N 455.576 5.319 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3Cl)CC(O)=C2[C@H]1c1ccc(C)cc1 102794867 RAJOXFSEEQJOMT-ACSYHNTCSA-N 471.000 7.609 0 40 JKAB O=C1/C(=C/Nc2cc(Cl)c(Cl)cc2Cl)c2ccccc2C(=O)N1c1ccccc1Cl 103004438 OBSLYGIHSIGBQC-SDNWHVSQSA-N 478.162 6.940 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2cccc3ccccc23)C(=O)N1Cc1ccccc1Cl 106682606 WLYXXDJWWGGKSJ-QQXSKIMKSA-N 485.992 7.309 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1c(F)cccc1Cl 106702432 REGZDYZKSYSXQB-CFRMEGHHSA-N 497.975 6.612 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 111671425 ZBAIIZBDMREXDB-OYKKKHCWSA-N 498.479 6.729 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@H](CC[C@@H](C)CO)[C@H](C)[C@@H]32)C1 118936389 REUCWNZILVOVIL-NDFKGJIHSA-N 460.699 5.999 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccccc1 216315583 YPSZPNRNCPNDOB-VWLOTQADSA-N 483.033 5.342 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 216398805 YPKPQTFOZJKWFN-UHFFFAOYSA-N 486.684 5.663 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 222657814 BJJZQJDCBZLAFD-QHCPKHFHSA-N 495.516 6.175 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222780367 OGABOODOJCLWFI-NDEPHWFRSA-N 490.619 5.179 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C)C(=O)NCc2ccc(Cl)cc2Cl)cc1 222989070 FSWUNPVLXAOFKL-GOSISDBHSA-N 485.411 5.278 0 40 JKAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223243805 MXANDNWHLVPBLJ-FGZHOGPDSA-N 475.445 5.573 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC(C)(C)C)cc1OCC 223261459 LHYXOWXXIRISQJ-DEOSSOPVSA-N 482.665 5.447 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 223268083 FMHQVQADWZXHKM-HHHXNRCGSA-N 486.656 5.448 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223309324 JSGCPRZCYHTXOJ-MUUNZHRXSA-N 491.075 6.172 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 223373723 AUHBOKYQLWKEPR-YWEHKCAJSA-N 488.697 5.783 0 40 JKAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223497363 CZRHRXNVELEYGS-MUUNZHRXSA-N 460.593 5.835 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCOc3cccc4ccccc34)c2C)cc1 223534630 HFKLNDYOQASBKU-UHFFFAOYSA-N 474.582 5.066 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 223740922 IRAFYSGOCYFNQX-FIPFOOKPSA-N 490.619 5.376 0 40 JKAB COCc1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 223753682 NGNAAOXMZNUUFZ-UHFFFAOYSA-N 486.593 5.481 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC)cc3)o2)cc1 223775727 PJCZIPSJKPDEIR-IZZNHLLZSA-N 471.582 5.926 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223780801 KBFLVTGLQIFFJO-SXOMAYOGSA-N 468.626 5.983 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223863400 PMDSSTVRKXBFQI-IBGZPJMESA-N 459.055 5.358 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 223967477 HIJFXPZEZWLMER-GOSISDBHSA-N 493.500 6.093 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ncc(Br)cc3Cl)CCCCC2)cc1 224005117 CGRYENYNADZQRL-UHFFFAOYSA-N 456.812 5.825 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2sccc2C)cc1Cl 224038769 NHXIWPBIKYZSMU-WOJBJXKFSA-N 460.024 5.307 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 224194181 ZQSZGBFKNLQFRL-UIOOFZCWSA-N 453.615 5.429 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 224321504 MGQIECVVACZICQ-MHZLTWQESA-N 477.048 6.292 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224479381 ZOBXVOKKGBQSAG-HXUWFJFHSA-N 487.880 5.824 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccc(Cl)cc1 224503445 LDHWDCJFKXZSIY-UHFFFAOYSA-N 485.411 5.934 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccc(Cl)cc1 224504932 QLQLRKRNSCQRPN-UHFFFAOYSA-N 473.956 7.362 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1Cl 224676556 LABHYUSDSVTUNW-INIZCTEOSA-N 497.886 5.278 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3sccc3C)cc2)cc1 224692507 AIQQPYMYKZNCSF-RPWUZVMVSA-N 457.624 6.729 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 224790272 HYIWAUQTEFTGTG-KRWDZBQOSA-N 479.473 5.952 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224876552 YHUDZWYVEOOUGN-RPWUZVMVSA-N 460.990 5.717 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 224957127 XMGZEPPEGDGSKF-VWLOTQADSA-N 484.974 5.325 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccc(C)cc3)ccc21 225083834 YTRKRRISJQWSBQ-BWAHOGKJSA-N 479.605 6.594 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225138105 XNLNASPPFQCUJP-INIZCTEOSA-N 453.435 5.419 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 225173328 MPXKAUHXPJXQEH-UXHICEINSA-N 461.071 5.522 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 225247703 UEEBMUWHEGDIHJ-RUZDIDTESA-N 489.487 6.409 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 225284632 WJRGYDHVRNMRAA-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 225345752 AEOSZCGQGCXXEC-ZIAGYGMSSA-N 473.803 5.660 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 225433018 RXFNAKUHNVVGGD-SANMLTNESA-N 493.047 5.584 0 40 JKAB O=C(COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1)N1CCOCC1 225556134 WBISRPZYCLESQU-UHFFFAOYSA-N 491.415 5.072 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C(C)C)c1C 225664732 KUFLMMRNXQFHTP-CLJLJLNGSA-N 491.661 5.091 0 40 JKAB O=c1sc2cc(S(=O)(=O)N[C@@H]3CCCc4ccccc43)ccc2n1Cc1ccc(Cl)cc1 225789346 ZOHLPYXNUYBHEN-OAQYLSRUSA-N 485.030 5.121 0 40 JKAB CCC[C@H](C)NC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(OC)cc3)ccc2s1 225858457 YMEFERJXYGWCAJ-INIZCTEOSA-N 460.621 5.044 0 40 JKAB COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1 245333776 APODVSVTRILENH-OFCRFYOASA-N 470.738 7.322 0 40 JKAB biogenic,in-vitro O=C(c1ccc(Cc2ccc(F)cc2)nc1)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257235187 GWVFVBIKRIWSES-HSZRJFAPSA-N 455.533 5.410 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(-c3ccccc3)ccc2OCC(=O)O)C1 257317265 VJBQYOHZCIBFJX-REUBFRLUSA-N 493.987 5.958 0 40 JKAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@@H]1c1cccc(Cc2ccccc2F)n1 257320687 VYBAUUQMOYYGNS-HHHXNRCGSA-N 454.549 5.342 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2ccc(C)c(Cl)c2)cc1 260939086 QEQHGSSHUGJVIW-HXUWFJFHSA-N 497.060 5.518 0 40 JKAB Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)Nc1cccc(C)c1C 408542971 BNTDNTYPCWOSHT-UHFFFAOYSA-N 476.642 5.508 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2Cl)c1 408548468 SELROOQGCVBVSD-UHFFFAOYSA-N 481.083 5.553 0 40 JKAB Clc1ccc(OCc2ccccc2Cl)c(CNc2ccc(Br)c(Cl)c2)c1 408556519 JFQYIZDQVMAGIJ-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)N[C@@H](C)c2ccccc2)c(C)c1 408572891 AJJMYICHUQYQFW-SFHVURJKSA-N 488.975 5.111 0 40 JKAB COc1cc(CNc2cccc(C(=O)O)c2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 408610094 NPIYGMMYAKEODS-UHFFFAOYSA-N 489.355 5.638 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2cc(Cl)ccc2C)cc1 408629455 BMAJNARTLWBVMA-UHFFFAOYSA-N 463.043 5.381 0 40 JKAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)cc1 408637354 IXFZWMBEWFYANC-UHFFFAOYSA-N 474.567 5.617 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408642312 NZWIXFPFIFAFRH-FQEVSTJZSA-N 456.929 6.277 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)cc2C1=O 408657175 GNPRUCKLGZCDBQ-AWEZNQCLSA-N 497.334 5.146 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Br)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408688651 WLCPSGFDBRIQSA-BJZITVGISA-N 489.797 5.081 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(C)c3C)nc2-c2ccc(Br)cc2)cc1C 408698786 PNMRQOYRTXFIQY-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc(C)c1Cl 408705472 GQWNAJATFXAYJX-INIZCTEOSA-N 476.957 5.303 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)c1 408751103 WLLRZORYIBGGET-HDICACEKSA-N 479.627 5.324 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccc(-c2ccccc2)cc1 408919397 XHKFPAQHOGESQH-QUESLEJDSA-N 461.948 6.101 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4Cl)c(OC)c3)C(=O)O2)cc1 409009045 RYUYFQBDKMKWGJ-STZFKDTASA-N 477.900 5.311 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc4ccccc34)cc2Br)C1=O 409066215 BCCBYIXMNOSIJI-WSDLNYQXSA-N 498.398 6.246 0 40 JKAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1c(F)cccc1F 409084536 VMJGNCAYCRMFCZ-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB O=C1N/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccc(Cl)cc1Cl 409105926 KAJUORGNABRQIV-NHDPSOOVSA-N 489.811 6.891 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409106480 SAUSSQGCOMTVDV-WSDLNYQXSA-N 497.378 6.377 0 40 JKAB CCc1sc2nc(SCc3ccc4ccccc4c3)n(-c3ccc(C)cc3)c(=O)c2c1C 409114336 JDIJOPVDQFEMRR-UHFFFAOYSA-N 456.636 7.072 0 40 JKAB Cc1cccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2F)c1C 409118640 OUSCKIQHSZEJJH-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3F)C2=O)ccc1Cl 409160156 XXRAJXVKJZJEQM-YBFXNURJSA-N 490.940 5.111 0 40 JKAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C(C)C)cc3)C2=O)ccc1Cl 409166625 FMOIAWXGYICOQA-RGVLZGJSSA-N 486.977 5.315 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 409168157 KUHZUAQFMZWCDW-HMAPJEAMSA-N 464.518 5.443 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409171859 CJCFSFRXISXJHU-STOJIQEYSA-N 458.989 6.897 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409175704 AOHPOKSYSZGYBH-KWKXUMAYSA-N 496.960 7.908 0 40 JKAB Cc1ccc(NCc2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1 409180993 XMJQHGCLYKMJNI-MUUNZHRXSA-N 469.968 7.042 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(I)c1OCc1ccccc1 409181107 WOCVQESBHSADQC-UHFFFAOYSA-N 493.772 6.534 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409242055 PZHVUEVCFOVSPE-CIAFOILYSA-N 483.351 5.674 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2CC)cc1 409333690 VEHMRYYWTLYIQO-LJQANCHMSA-N 452.624 5.656 0 40 JKAB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1Br 409350416 SWQSWXUEGSMWJO-GRSHGNNSSA-N 494.794 5.809 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c2ccccc21 409356538 HRSQVYSMCQSHJG-JAIQZWGSSA-N 453.951 5.380 0 40 JKAB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409358949 HYXNMODWWKNUMU-UHFFFAOYSA-N 471.410 5.425 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409393125 VMRXUWYUOJRQEB-NSHDSACASA-N 482.216 5.340 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562499 XHQVVWLMWMDSSB-VWNXMTODSA-N 488.550 5.794 0 40 JKAB Cc1onc(C(C)C)c1C(=O)N1Cc2ccccc2NCC[C@H]2CC[C@@H](C1)N2CCC(C)C 643567791 WMBPSMNRYZOYAA-PKTZIBPZSA-N 452.643 5.444 0 40 JKAB Cc1ccc(CC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)cc1 643568305 WXTRCKQTKBTZKT-WUFINQPMSA-N 453.630 5.415 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3cccc4cnccc34)CC2)cc1NCc1cccnc1 1848355884 PVAKMVMARFQADZ-QHCPKHFHSA-N 464.613 6.035 0 40 JKAB COc1cccc(CC[C@@H]2O[C@@H]3c4cc(Cc5ccccc5)ccc4OC(C)(C)[C@H]3C[C@@H]2C(=O)O)c1 2037872756 KRSQKNZEEQWDLE-PFWSVGDOSA-N 486.608 6.237 0 40 JKAB CCc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3ccccc3Br)n12 877162 PIISOIOTSAQIPW-UHFFFAOYSA-N 455.381 5.247 0 40 JKAB CN(C(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)c1ccccc1 920074 SLPMPDSGWLXNTA-UHFFFAOYSA-N 461.465 5.036 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(-c2ccccc2C(F)(F)F)o1 936090 XMSYXBOEXYBEEE-UHFFFAOYSA-N 457.189 5.822 0 40 JKAB Cc1ccc(NC2=C(SCc3ccco3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl 938226 JDMOJIUAMOIMKN-UHFFFAOYSA-N 473.381 6.021 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1 1223827 JUWTYOVWUMPQGB-UHFFFAOYSA-N 477.586 5.318 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(Cc1ccco1)C(=O)Cc1c[nH]c2ccccc12 1336046 GTHLZLKMXQPZFH-AREMUKBSSA-N 475.614 5.584 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Br)cc21 2095795 HNRNCCUEIGYLDA-QFIPXVFZSA-N 498.406 5.193 0 40 JKAB COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1CN1CCc2cc(OC)c(OC)cc2[C@H]1C 2109394 FAHCSUHPPAUHAJ-QTEAWJPNSA-N 497.639 5.548 0 40 JKAB biogenic Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](C(=O)O)c4ccccc4)c(C)c3cc2c1-c1ccccc1 2120804 IVZUZOQBVDDKLQ-AREMUKBSSA-N 495.531 5.616 0 40 JKAB biogenic CCc1cccc(-n2c(N)c(C(=O)NCc3ccccc3Cl)c3nc4ccccc4nc32)c1 2253843 JOSNMFOTXPMCRV-UHFFFAOYSA-N 455.949 5.302 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)CCCNC(=O)OC(C)(C)C)c(Cl)cc12 2422086 BMHIBDFSIBACBT-UHFFFAOYSA-N 485.964 5.556 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4C)n2)Cc2ccccc2O3)cc1 2690412 NYIUGQHRXNHMLW-UHFFFAOYSA-N 483.593 6.278 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1)c1cccs1 2927811 RADPPQIJXOCSGQ-UHFFFAOYSA-N 468.581 5.147 0 40 JKAB Clc1ccccc1CSc1nc2ccccc2c2nc(CCc3c[nH]c4ccccc34)nn12 2968831 HGOPJLVGAZKBPN-UHFFFAOYSA-N 470.001 6.490 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(OCc2ccccc2)cc1 3244802 OIJGNFQUHDHOHQ-XMMPIXPASA-N 485.411 6.356 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)c1 3259529 AHUVNAIJBYGDGI-UHFFFAOYSA-N 499.478 6.560 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1c(Cl)cccc1Cl 3271735 KXHXSHPZXTVBBT-UHFFFAOYSA-N 479.408 6.627 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c2ccccc21 3301360 MCQPGHLBPWQTHC-UHFFFAOYSA-N 462.336 6.357 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc3c(s2)CC[C@H](C)C3)c(C)n1Cc1ccc2c(c1)OCO2 3398100 SBEMKJVUJZHPHH-HNNXBMFYSA-N 465.571 5.108 0 40 JKAB COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2ccc(OC)c(OC)c2)c2ccccc2)cc1 6074608 MZFUVLDEBLXFBO-RUZDIDTESA-N 476.573 5.015 0 40 JKAB CCCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1ccc(OC)c(OC)c1)c1ccccc1F 6481528 NGVDDFLPLHNWCE-JOCHJYFZSA-N 456.558 5.107 0 40 JKAB COc1ccc(CSc2nnc(Cc3sc(-c4ccccc4)nc3-c3ccccc3)o2)cc1 8666519 DMYRPYCANNPCCY-UHFFFAOYSA-N 471.607 6.752 0 40 JKAB aggregator O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)c1c[nH]c(C(=O)N2CCCC2)c1 8777530 BCKFOCOMNKBYJP-UHFFFAOYSA-N 456.571 5.078 0 40 JKAB COc1ccc(CN2C[C@H](c3nc4ccccc4n3Cc3ccc(Cl)cc3Cl)CC2=O)cc1 8786785 QMOUFVKXVUTVAR-LJQANCHMSA-N 480.395 5.916 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccccc1Cl 8832580 DDHJRYCRHXOEDD-UHFFFAOYSA-N 454.357 5.208 0 40 JKAB COc1cc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)ccc1NC(=O)c1cccs1 8835548 CBOUJCUQJDBIEU-MDWZMJQESA-N 479.627 5.659 0 40 JKAB Cc1cc(O)c(-c2[nH]nc3c2[C@@H](c2cccc(O)c2)N(Cc2ccc(F)cc2)C3=O)cc1Cl 8845383 XRFRYKQKWOXEPQ-XMMPIXPASA-N 463.896 5.334 0 40 JKAB Cc1cccc2sc(NC(=O)Cc3csc(SCC(=O)Nc4ccc(F)cc4)n3)nc12 8852121 RLDCSVSZMKGFBX-UHFFFAOYSA-N 472.592 5.112 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N 8892288 ORTKFDYNQOXZSW-UHFFFAOYSA-N 485.996 7.127 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nc(SC(C)C)ncc2Cl)c1 8916970 GPFKCYPUFBDORW-UHFFFAOYSA-N 480.977 6.190 0 40 JKAB CCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(CC)cc1)c1ccccc12 8974102 DAGRCZLWSYSXDE-UHFFFAOYSA-N 479.598 6.605 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SCc3cccc(Cl)c3)c1C2 9116468 QVGQYLPFPRTDDT-UHFFFAOYSA-N 479.964 6.121 0 40 JKAB Cc1cc(C)cc(-c2nnc(S[C@@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)o2)c1 9170805 FIYLNCCOJJBRFS-LJQANCHMSA-N 455.967 5.320 0 40 JKAB C[C@@]12C(=O)N(c3cccc(OC(=O)Cc4ccccc4)c3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 9203376 IQGDEBPMDLCYPU-TUUAZRAISA-N 499.566 5.621 0 40 JKAB CC(C)C(=O)N1CCN(c2nc(CSc3ccccc3)nc3sc4c(c23)CCCC4)CC1 9217413 LMDMGADOEVAXID-UHFFFAOYSA-N 466.676 5.167 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H]2CC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2)c(C)c1 9231899 VANZWOSLXCXSHZ-OAQYLSRUSA-N 462.977 5.836 0 40 JKAB CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN(C3CCCCC3)C3CCCCC3)c12 9233940 GEDBXRWJEZQUKK-UHFFFAOYSA-N 483.653 5.578 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1 9237127 PLGIDHSILQJMPL-FGZHOGPDSA-N 476.005 5.613 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C1=O 9258955 AMTWPKHADRNATE-LPYMAVHISA-N 481.957 5.672 0 40 JKAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@@H]3c1ccc(Cl)c(Cl)c1 9348560 IBISKVSVVRCDDS-QGZVFWFLSA-N 474.325 5.018 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2Cc2ccc(F)cc2)c1 9355525 QJNPFXOTZCXESI-SSEXGKCCSA-N 492.550 6.737 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)cc1OCC 9408967 GHXHKYNJEXWYNF-XHCCPWGMSA-N 491.588 5.084 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccccc2SCc2ccccc2F)CC1 9449821 YSEVGZVJGQQURP-UHFFFAOYSA-N 492.572 5.338 0 40 JKAB CCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)N3CCc4ccccc4C3)ccc2c1=O 9577135 VUJDWYBLSCFXQA-UHFFFAOYSA-N 485.536 5.256 0 40 JKAB CCC(=O)N(c1nnc(S[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)s1)C1CC1 9671645 ZUKLTUHTQMCHRP-JOCHJYFZSA-N 451.617 5.777 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)n1[C@H](C)c1ccccc1 9712489 PPMNEVLADIQBBJ-GOSISDBHSA-N 457.603 5.678 0 40 JKAB Cc1nc(-c2cccc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4cccs4)cc3)c2)cs1 9751901 XRKJHTISJUSIGP-UHFFFAOYSA-N 499.639 5.023 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)NC4CCCCC4)sc3c2)cc1 9761233 PZERFHFQYUYERO-UHFFFAOYSA-N 497.686 6.269 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(oc3ccccc32)c1=O 9834540 RDLRUNJLYXCHOE-UHFFFAOYSA-N 499.592 5.547 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 10372456 ONJXDNAOUATSQK-UHFFFAOYSA-N 490.556 5.837 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](CC(=O)NCCc3ccccc3)c3cccs3)[nH]2)cc1 10381803 QHEICLCHFBGMSR-NRFANRHFSA-N 464.616 5.124 0 40 JKAB Cc1cc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3cnn(C(C)C)c3n2)c(C)s1 10823281 SBZSWDGHXMPQJQ-UHFFFAOYSA-N 459.619 5.320 0 40 JKAB C=CCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)cc1OC 11330961 CPLSZXAULIDMML-OVCLIPMQSA-N 461.743 5.530 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc12 12559794 IVASOSMEEDNEMH-UHFFFAOYSA-N 467.638 7.116 0 40 JKAB Cc1nc(COc2ccccc2C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)no1 12568818 QQHHEDBYWQQCMA-UHFFFAOYSA-N 496.445 5.480 0 40 JKAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1nc(-c2ccccn2)cs1 12631267 RECOWTHSAOMCTR-KRWDZBQOSA-N 454.905 5.953 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 12688282 IPYGJECLUWVDDA-CAOOACKPSA-N 497.595 5.228 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4cc(C)ccc4C(C)C)cc3n2)cc1 12858767 BHVCYRRGRCHKOQ-UHFFFAOYSA-N 491.035 6.866 0 40 JKAB O=C(c1ccccc1)N1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1 13096222 NHPWDQSKLUZMSK-UHFFFAOYSA-N 450.991 5.231 0 40 JKAB COc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2cccs2)CC3)c1 13134481 WCSNOJPHRCELJM-SAPNQHFASA-N 470.550 5.587 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)s2)cc1 13141190 GZASHWGUZPYLAR-UHFFFAOYSA-N 478.624 6.212 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(CC)n12)CCCC4 13499863 QBNITDCJUQYREQ-UHFFFAOYSA-N 451.621 5.073 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500138 HBMYNNQLKCUXJI-VWLOTQADSA-N 462.642 5.614 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C(C)=O)cc2)cc1 13502369 PIBPXVFEGDDYCV-NDEPHWFRSA-N 499.611 5.520 0 40 JKAB Brc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2-c2ccccc2)cc1 13764718 GBYFFIJLHUUFBT-UHFFFAOYSA-N 451.367 7.840 0 40 JKAB COc1ccc(Br)cc1-c1nc(CN[C@H](C)c2ccc3ccccc3c2)cs1 14157562 HUPIMIZXESZDRE-OAHLLOKOSA-N 453.405 6.585 0 40 JKAB O=C(CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O)Nc1ccccc1 14167813 UZHQWWNGBILBIV-UHFFFAOYSA-N 451.448 5.035 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc2ccccc2c1 14269294 JDLCDEOQSNCJRZ-UHFFFAOYSA-N 464.546 6.048 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1Br 14271131 WSVCZDNIWKQURE-UHFFFAOYSA-N 467.694 5.257 0 40 JKAB Cc1cc(Br)ccc1NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 14272911 MZYWQVNRLZMWJV-QPJJXVBHSA-N 451.147 6.976 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1OC 14273050 DKAWFUQBCTVQRX-UHFFFAOYSA-N 461.345 6.643 0 40 JKAB COc1ccc(CCN2C(=O)CS[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 15913009 JYXZQVPVUQQQSJ-NDEPHWFRSA-N 485.609 5.373 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)CN3CCCCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 15946544 IESDPCJUWNTIDL-LJQANCHMSA-N 497.705 5.975 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1coc2ccc3ccccc3c12 16044355 RQRISKXWLIWBGH-UHFFFAOYSA-N 492.597 5.341 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)c(Cl)cc2Cl)c(OC)c1 16215481 RQOJJZPKGKROJB-UHFFFAOYSA-N 459.354 6.540 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2C)cc1 17206000 YCEHRQURAMXXRR-UHFFFAOYSA-N 483.391 5.554 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(OCC(=O)c4ccc(-c5ccccc5)cc4)c3)C(=O)[C@@H]2C1 17987330 FDKVOVARDOUYHG-WGURPXDASA-N 453.538 5.541 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 20453396 UAWSWNOIMRMIRN-DEOSSOPVSA-N 466.603 5.517 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)c2ccccc2)cc1 20453490 NBDSKTCWBSXNRU-LMSSTIIKSA-N 482.605 5.882 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c2ccccc2)cc1 20459508 MXMSIIVZJWIGRG-MHZLTWQESA-N 476.642 5.243 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1c(F)c(F)c(F)c(F)c1F 20610982 POWDSLRXWSTELK-UHFFFAOYSA-N 452.770 5.330 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc(C)c1I 21595615 FWJHEJIPWFSTDG-UHFFFAOYSA-N 486.136 6.727 0 40 JKAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1CCc2sccc2[C@@H]1c1cccs1 22063581 OSVSVJYTMBBQJY-UZUQRXQVSA-N 458.674 5.026 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNC2C3CC4CC(C3)CC2C4)c(Cl)c1 22073824 VFAHBTRWTDAUAN-UHFFFAOYSA-N 495.288 7.249 0 40 JKAB Cc1cccc([C@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCN(c3ccccc3F)CC2)c1 22852344 LKNWJIXEYUDWBS-JOCHJYFZSA-N 489.576 5.116 0 40 JKAB CCCCn1c(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs/c1=N\c1ccccc1 27019059 GHWUJOVWXHWLAQ-QPLCGJKRSA-N 469.676 5.814 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)N1c2ccccc2Sc2ccccc21 28831423 OZXNTHYJDYHWKP-UHFFFAOYSA-N 450.976 6.047 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cs1 30013230 KQEBIAGWMRHBCS-JLHYYAGUSA-N 497.624 6.018 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(-c4nc(-c5ccc(C)s5)no4)cc3)no2)cc1 32594151 RRIXHGYMOGQMNM-UHFFFAOYSA-N 458.499 5.689 0 40 JKAB Cc1ccccc1NC(=O)[C@@H](C)Sc1cc(C)c2cc(S(=O)(=O)N3CCCCC3)ccc2n1 33087674 JHGWCYZUBKKMFA-LJQANCHMSA-N 483.659 5.146 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1cc(C)cc(C)c1 33386416 HQOLNTWUCZGKFC-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB CCc1ccccc1NC1=NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)S1 35042821 GBSUTYRGIJLGAR-BUVRLJJBSA-N 479.001 6.572 0 40 JKAB COc1ccc(N2CC(=O)N(c3ccc(C)c(C)c3)[C@H](/C(C)=C/c3ccccc3)C2=O)c(OC)c1 37133119 GUMGMKGWGQGHSV-SNZUYFENSA-N 470.569 5.173 0 40 JKAB Cc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)c3c(F)cccc3Cl)nc12 38837520 ZRYDRMMRJJCWHK-UHFFFAOYSA-N 468.381 5.030 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1 38860796 QEROVJACIVGLEM-IBGZPJMESA-N 455.385 6.636 0 40 JKAB Cc1ccnc(N(C(=O)c2c(-c3ccccc3)noc2C)C(=O)c2c(-c3ccccc3)noc2C)n1 39404099 XPGXYHHCZDSODU-UHFFFAOYSA-N 479.496 5.199 0 40 JKAB Cc1cccc(Nc2nn(CN3CCC(C(=O)Nc4ccc(Cl)cn4)CC3)c(=S)s2)c1 40149227 WYOCHXJLOHOMBR-UHFFFAOYSA-N 475.043 5.083 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(CN4CCCCC4)cc3)c2C)cc1 44874587 GQWDBZMCFIYCQJ-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB CCc1cc(I)ccc1NC(=O)C(C)(C)Oc1ccc(C(C)(C)C)cc1 57313868 OABGXNYLVNYHCV-UHFFFAOYSA-N 465.375 5.947 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Br)cc4F)nccn3n2)cc1C 67289805 UVHLOBUVCQESLV-UHFFFAOYSA-N 485.382 5.646 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)Nc1cc(F)ccc1Cl 67689447 DLSQYRRDJXRDDR-UHFFFAOYSA-N 488.371 5.622 0 40 JKAB Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(Br)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 102975505 AGJRTPDYGOZTKU-QPPBQGQZSA-N 481.777 6.163 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc([C@@H](CC(C)C)NC(=O)c2ccccc2Cl)n1C 108076434 OSTDWOWJIQOZMK-HXUWFJFHSA-N 486.041 5.025 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1cccc(Cl)c1N1CCCCC1 109029146 AJELKXLZDNXPAI-CSKARUKUSA-N 468.837 6.164 0 40 JKAB Cc1cc(-c2cc(C)c(NC(=O)CN3CCCCC3)c(C)c2)cc(C)c1NC(=O)CN1CCCCC1 109193699 VMLSSKKILJBSQU-UHFFFAOYSA-N 490.692 5.436 0 40 JKAB CC(=O)CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118913595 IEVKDEIMGJZYNI-JYYJHKRNSA-N 470.738 7.919 0 40 JKAB Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccc(Cl)cc3)ccc12 144166747 HNJZUZAOXQXPRI-UHFFFAOYSA-N 463.868 6.350 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1Cl 214075895 LOLFTKIDHHQCLP-ZMOGYAJESA-N 493.415 7.233 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)c1 214634903 QQOFAFKFFIDPTQ-AFUMVMLFSA-N 472.997 6.888 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 222490983 ZAZMIFDMDARDDP-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 222587654 BVEZFEQUKODBLL-SANMLTNESA-N 493.047 5.440 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 222740539 OVNLQBGNKKVHPK-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1C1CCCCC1 223111755 NZAPLKJDNBXTPE-RRPNLBNLSA-N 452.627 6.331 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223147170 LXOBEFCNPAWTRC-FQEVSTJZSA-N 453.435 5.419 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 223242889 VQNRDTZWZYELCF-FQEVSTJZSA-N 453.435 5.337 0 40 JKAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223285632 XWGXTEUUKOQGES-SFTDATJTSA-N 461.418 5.183 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 223317231 IGOWQVFWWMSWDU-CUBQBAPOSA-N 488.697 5.950 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C(=O)Cc2ccccc2)cc1 223352007 AHQMLQGXKGTNJO-SSEXGKCCSA-N 462.593 5.624 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 223373233 MHJRZOOQESUYBM-YWEHKCAJSA-N 488.697 5.950 0 40 JKAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C(=O)NCC(C)C)c2ccccc2)cc1 223525751 CZNPRDOTLDEPHE-HHHXNRCGSA-N 495.019 5.270 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccccn1 223554245 WFAXYVQKLIIZTP-PKTZIBPZSA-N 481.408 6.216 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 223807888 GSCMCXRWXMVZBY-RUZDIDTESA-N 457.058 6.120 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1ncc(Br)cc1Br 223990323 GZLHYADVYXAJMJ-UHFFFAOYSA-N 483.273 5.795 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 224012637 OCMMCVDTNYRAAK-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 224200057 HFRJFVRPECWKDV-VWLOTQADSA-N 481.061 5.598 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224318049 GVEHBSAABXLZGS-GOSISDBHSA-N 481.489 5.974 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1 224442308 ALZSRUSOGQRKIP-LOSJGSFVSA-N 458.562 5.587 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1 224449653 FAYBIKDRFMSLEX-MIKFSWKUSA-N 482.605 5.742 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1cccc(Cl)c1 224488980 PVERDSCTMDZYHA-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1cc(C)cc(C)c1C 224613891 DIPVODSADJGUQX-UHFFFAOYSA-N 476.592 5.691 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1C1CC1 224630130 VLJYBJRFMYJSPH-IZLXSDGUSA-N 480.637 6.804 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1cccc2ccccc12 224634169 YPHFSKDMLZVVOT-UHFFFAOYSA-N 479.620 6.912 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1COc1ccc2ccccc2c1 224643066 UJYAANZQQNQBLN-UHFFFAOYSA-N 457.526 6.087 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224815675 YRWQVADQPYVJBB-SSEXGKCCSA-N 484.684 6.216 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccccc1Oc1ccccc1)S(C)(=O)=O 224912865 BHBLYBHDXWYIRG-OAQYLSRUSA-N 460.640 5.358 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1F 224964354 ZJEKSUWTDZRVND-HHHXNRCGSA-N 476.567 5.206 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1Cl 224969657 DPACUEJRDLYNHC-DNQXCXABSA-N 496.419 6.834 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)cc1Cl 224987008 RWRYWCKWBWECRT-UHFFFAOYSA-N 493.412 5.899 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 225159618 KYVWCPFZPDUIFL-HSZRJFAPSA-N 459.055 5.688 0 40 JKAB O=C(NCCSCc1c(F)cccc1Cl)/C(=C/c1cccs1)NC(=O)c1ccccc1 225212711 LKJJLQRRQWLVMZ-STZFKDTASA-N 475.010 5.361 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225218857 TVLPGYLAHYPUBC-NRFANRHFSA-N 451.007 5.046 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225239044 NTXHMLBTJUXWIM-PMACEKPBSA-N 489.591 5.051 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1NC(C)=O 225315138 JYKMMWDSGGXTAQ-RRPNLBNLSA-N 497.624 5.325 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)S(C)(=O)=O)c1 225335360 HNFKKBUVZSDUKP-NDEPHWFRSA-N 478.658 5.372 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1cccnc1 225338185 RTBQPKRAFJMVCU-SXOMAYOGSA-N 483.641 5.848 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)cc1 225358206 REVOWBLKZXQENE-FTJBHMTQSA-N 454.599 5.837 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2Br)[C@@H](C)C(=O)NC(C)C)cc1 225529248 FIYLFBMXTPCYNI-IBGZPJMESA-N 489.454 5.202 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225664890 QQKHQYNOCZIGMC-ZHRRBRCNSA-N 499.479 6.088 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1cccc(OCc2ccccc2Cl)c1 225777005 IHFVLVDSZAXFHH-UHFFFAOYSA-N 480.844 6.889 0 40 JKAB CC[C@@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(OC)c(C)c1 225857980 NBAZPNXKWFNEDH-LJQANCHMSA-N 487.449 5.124 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@H](C)[C@H]2C)c(C)n1CCC(C)C 245228412 WCIJOUVFVZHBQR-JDRJUVJTSA-N 493.717 6.833 0 40 JKAB CN(CC1CCCCCCC1)C1CCC2(CC1)CN(C(=O)c1cccs1)Cc1ccccc1O2 257270427 MUECZWIVYPLUIL-UHFFFAOYSA-N 480.718 6.757 0 40 JKAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc(-c5ccccc5F)no4)C3)o2)cc1 257283113 OWUVUHSPMQHXMJ-GOSISDBHSA-N 461.493 5.088 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](Cc3cccc4[nH]ncc34)CC2)cc1OCc1ccccn1 257316076 VDZYPPBTKVVCHK-FQEVSTJZSA-N 470.573 5.031 0 40 JKAB Cc1cc(C)n(-c2cccc(C(=O)N3CC[C@@]4(O)CCCC[C@H]4[C@@H]3c3ccccc3Cl)c2)n1 257330424 XOIDRRKACFYWAU-RMDSEJHCSA-N 464.009 5.651 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)cc1C 260836469 PXBXRNREEFQVMH-JOCHJYFZSA-N 476.642 5.255 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccc(Cl)cc2)cc1 260949533 XOCAEFBDOIOHLR-OAQYLSRUSA-N 485.049 5.646 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1NC(=O)c1ccccc1F 408553922 AASZZRIWKVEDPL-UHFFFAOYSA-N 492.528 5.680 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(O)cc2)cc(Br)c1OCc1ccc(C)cc1 408555179 WBTNEOIFZVZPJL-UHFFFAOYSA-N 456.336 5.693 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1NC(=O)c1ccc(Cl)cc1Cl 408585396 GGZNDVAGPPITNZ-UHFFFAOYSA-N 491.396 5.396 0 40 JKAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 408637093 XMUQHMNJTVPPSP-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408641448 LPELOYOWLQSHNS-FQEVSTJZSA-N 456.929 6.277 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 408662616 FXAGJUDIJSSWIE-UHFFFAOYSA-N 480.948 5.595 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 408674900 DUGJZXGCQXCXBD-UHFFFAOYSA-N 460.814 6.239 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2ccc(Cl)cc2)cc1 408697177 FRJYYPZFURRSOL-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2ccc(Cl)cc2)c1 408698411 NOCFKAYLZPNELG-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)cc3s2)c(C)c1 408749821 JCLIPMRRULUYOK-MSOLQXFVSA-N 497.642 5.473 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)S2)cc1 408791389 WXSCEAMYRXDBNE-PNZYDNNZSA-N 485.436 6.734 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2CC[C@H](C(C)(C)C)C[C@H]2[C@@]1(O)C(F)(F)F 409085487 DAMYSSOBDOJQCP-VXHCHZMVSA-N 481.342 5.672 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)cc(Br)c1OCc1ccc(C)cc1 409120965 XJPZCTPLPZYMRX-UHFFFAOYSA-N 454.408 6.910 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 409128010 IFNOQCCOXFOGEW-UHFFFAOYSA-N 466.603 5.153 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3cn(CCOc4ccccc4F)c4ccccc34)N(C)C2=S)cc1C 409131250 MTGVXFUVZPKDRY-ONUIUJJFSA-N 499.611 6.081 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409137941 XIZWGHYNKZGTQL-LNLJWIGCSA-N 463.408 7.542 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2Cl)cc1 409138640 FWHJGPWGVBUJQM-OEAKJJBVSA-N 499.032 6.283 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 409171842 BULPFPVFFLGXEJ-KRWDZBQOSA-N 475.035 5.877 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409172128 IEANMKDHWXLPIF-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1OCc1cccc(C)c1 409248584 HESFUJNBCMDVRN-KGENOOAVSA-N 475.994 5.699 0 40 JKAB S=C1N2N=C(c3ccccc3)SC2=N[C@H](c2ccc(Br)cc2)N1c1ccccc1 409331773 HRYCBZWQWVJQIR-IBGZPJMESA-N 479.428 6.019 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccccc1Cl 409347821 RHUHUJSTBKGWGG-UHFFFAOYSA-N 459.015 5.693 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(Br)cc3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409358411 SWVVDKQGFXPIOW-MUKKUYKPSA-N 461.322 5.364 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2cccc(C)c2C)c1 409378513 PMJHBWZRAVXNQU-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Br)c3)ccc2Cl)c1 409383818 JFYFUVCYDXNABF-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB O=C(CSc1nc2cc3ccccc3cc2[nH]1)Nc1ccc(I)cc1 409392362 PGULDFOYOXZPED-UHFFFAOYSA-N 459.312 5.052 0 40 JKAB C[C@@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 585266356 RWNXIRIDBLTRPX-HHHXNRCGSA-N 498.406 5.699 0 40 JKAB CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc([C@@H](O)c2c[nH]c3ncc(Cl)cc23)cn1 1772715209 XHVLVMPQFCHPDQ-GOSISDBHSA-N 474.945 5.370 0 40 JKAB CCOc1cc(Br)c([C@@H](C)NC(=O)c2ccccc2Br)cc1OCC 668055 MSLGMGBWGRQYDZ-GFCCVEGCSA-N 471.189 5.500 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1ccc(Cl)cc1 890849 BIJSISUTOZXDJQ-UHFFFAOYSA-N 455.864 5.363 0 40 JKAB COc1cc2cc(CN(Cc3ccccc3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC 895036 UTLZXNZFIVAHQV-UHFFFAOYSA-N 477.561 5.084 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 904245 BSMISALIIBZNRS-UHFFFAOYSA-N 453.930 5.161 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 922049 LWQDKBTZELJGQW-SANMLTNESA-N 480.605 5.662 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1 957190 UZAFJRGCIQQTAS-LFIBNONCSA-N 465.933 5.513 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)cc1 1058750 QDVLGNLKUKJRRT-UHFFFAOYSA-N 475.595 5.790 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccncc2)N(C(=O)Cc2cccs2)c2ccc(C)cc2C)cc1 1354173 WIBWJEJEJFHZAB-MUUNZHRXSA-N 499.636 5.402 0 40 JKAB CCCc1oc2c(cc(NS(=O)(=O)c3ccc(F)cc3)c3ccccc32)c1C(=O)OCC 1405403 PWGAOJJTSMWTCR-UHFFFAOYSA-N 455.507 5.655 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 1465473 QCXXLVFUSQPIDQ-UHFFFAOYSA-N 489.578 5.447 0 40 JKAB O=S(=O)(c1ccc(NC(=S)N[C@@H](Cc2ccccc2)c2ccccc2)cc1)N1CCCCC1 1735984 XIVLCVNSKQADTH-VWLOTQADSA-N 479.671 5.132 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 2024526 UVZUFUGNHDDLRQ-XKQDKSBMSA-N 490.772 9.253 0 40 JKAB in-vitro CCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(CC)cc3)o2)sc2c1CC[C@H](C)C2 2084716 KYBQTWXBXOSEPQ-INIZCTEOSA-N 467.587 6.036 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(O[C@@H](C)C(=O)c5ccccc5)ccc34)c(=O)oc12 2128795 NCJCDHMOVCVFHO-INIZCTEOSA-N 468.461 5.225 0 40 JKAB biogenic Cc1ccc(C(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2N2CCCCC2)cc1 2231504 HMTXHLIAXUOQCE-UHFFFAOYSA-N 452.558 5.152 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Br)c2)cc1 2382799 QDPAPBRGYUSTTK-UHFFFAOYSA-N 469.364 5.245 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 2619316 GMDNUMHUAYEGLF-UHFFFAOYSA-N 482.052 5.580 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1 2650867 AXLNFQSPFQCAED-VAWYXSNFSA-N 477.870 5.107 0 40 JKAB CCOc1ccc(S(=O)(=O)c2cn(Cc3cccc(Cl)c3)c3ccc(OCC)cc3c2=O)cc1 2687962 GXUNYSABHIQOLP-UHFFFAOYSA-N 498.000 5.333 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1Br 3173326 CHSGKZDFOMCQBU-UHFFFAOYSA-N 499.308 5.521 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC(F)F)cc3)nnc2-c2cccnc2)cc1 3294879 ODAVTCUHDPZGME-UHFFFAOYSA-N 497.527 5.060 0 40 JKAB COc1ccc(-c2cc(-c3nnc(CSc4nncs4)o3)c3ccccc3n2)cc1OC 3361940 VEUQAKICJNQFFK-UHFFFAOYSA-N 463.544 5.113 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 3421521 VXLASUUINCOTGO-GCJKJVERSA-N 458.587 5.261 0 40 JKAB O=C(CCCOc1ccc(Br)cc1)NCCC(c1ccccc1)c1ccccc1 3423682 SMEIWBRFGBPFOL-UHFFFAOYSA-N 452.392 5.947 0 40 JKAB CCc1c(C)sc2nc(SCC(=O)Nc3ccccc3OC)n(-c3ccc(O)cc3C)c(=O)c12 3433627 NWGAUPFCFVAJIX-UHFFFAOYSA-N 495.626 5.071 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)cc1 4090495 ZUHUKQCDSKBFCY-UHFFFAOYSA-N 479.605 7.072 0 40 JKAB C(=c1/c(-c2ccccc2)nn2c1nc1ccccc12)\[C@@H]1C(c2ccccc2)=NN2c3ccccc3N[C@@H]12 4107418 UEUUCWMOVICBNK-HINYYQGLSA-N 478.559 5.341 0 40 JKAB COc1ccc(/C=C/C(=O)N2c3ccccc3[C@@](C)(c3ccc(Cl)cc3)CC2(C)C)cc1OC 4181389 UJXXIFODQFEIIM-YMGFJPDNSA-N 476.016 6.892 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccc(Cl)cc1 8426216 YHKVIWKBWULJRZ-XKZIYDEJSA-N 497.403 5.741 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1ccccc1Cl 8603844 FAZONUNVZIKOOM-UHFFFAOYSA-N 467.974 5.243 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2Br)o1)c1cc2ccccc2o1 8719079 PNUBPTQTXNMYSM-LBPRGKRZSA-N 458.337 5.215 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)c1 8750584 HZRPNIXAKWSIOT-UHFFFAOYSA-N 480.952 5.660 0 40 JKAB O=[S@@](CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 8762161 WJCFXHKWAMAZPX-HHHXNRCGSA-N 460.209 6.344 0 40 JKAB COc1ccc(-n2c(SCc3cc(Cl)cc4c3OCOC4)nnc2-c2ccncc2)cc1 8826198 CQKDPWJDAUVXQZ-UHFFFAOYSA-N 466.950 5.150 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)n2)cc1OC 8899823 PQGVPHIAGSRKRA-UHFFFAOYSA-N 475.353 6.646 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 8920593 SBANHFXTCSGXFD-UHFFFAOYSA-N 460.965 6.139 0 40 JKAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)cc3N2)c1 9059469 BJTPZDOBJRJSOX-FUHWJXTLSA-N 452.383 5.083 0 40 JKAB Cc1ccccc1CSc1nc(-c2ccccc2C)nc2c1Cc1c(CO)cnc(C)c1O2 9116409 CCUNGTVSLDJZAM-UHFFFAOYSA-N 455.583 5.945 0 40 JKAB CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccncc1)[C@]21C(=O)Nc2ccccc21 9159373 CDKPVMWAAKYWAN-SQRAXXTESA-N 491.591 5.060 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)cc1 9194780 DECMHWZOSDKKOE-UHFFFAOYSA-N 481.504 6.038 0 40 JKAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CCSc4ccccc4)s3)CC2=O)cc1Cl 9224833 XCOPDUHLSJWHFZ-HNNXBMFYSA-N 473.023 5.141 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238212 XZVUUZFOPGUKPB-XZOQPEGZSA-N 455.587 5.214 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C 9261284 ZSOLZRLDRRGTRI-UHFFFAOYSA-N 475.343 5.169 0 40 JKAB CCOc1ccc([C@@H]2NC(S)=NC(c3ccccc3)=C2C(=O)Nc2ccc(C)cc2)cc1OC 9304780 DBQYEJJZYGNWAL-VWLOTQADSA-N 473.598 5.382 0 40 JKAB O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)N1CCc2ccccc21 9328764 VBJKVWRXPGXQPQ-UHFFFAOYSA-N 464.374 5.069 0 40 JKAB Cc1nn2c(SCc3ccc(Cl)cc3Cl)cc(C(C)(C)C)nc2c1-c1ccccc1 9346181 RVXBLDFFPXKBQC-UHFFFAOYSA-N 456.442 7.601 0 40 JKAB Cc1ccc(-c2c([C@H]3c4ccccc4C(=O)N3[C@@H](C)c3ccccc3)c3ccccc3n2C)cc1 9355489 SFMUHDKPSOFDEJ-WKRVVKTRSA-N 456.589 7.460 0 40 JKAB O=C(c1ccccc1)[C@H]1C(c2ccccc2OCc2ccccc2)=NO[C@@]12C(=O)Nc1ccccc12 9410172 QIFGPFQHAXVCHI-PDDLMNHVSA-N 474.516 5.347 0 40 JKAB Cc1cccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccccc2Br)c1 9456132 ZXSJFEKSYSSZIF-UHFFFAOYSA-N 461.359 5.754 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1 9491067 FWGYNRIXHOQMHX-UHFFFAOYSA-N 452.535 5.740 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)n2C2CCCCC2)cc1 9584659 NCPXAEWXATUSMM-INIZCTEOSA-N 495.674 6.227 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccc(Cl)cc2)cc1 9599222 ZWFJSZNPHVYVLD-UHFFFAOYSA-N 484.021 5.750 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1F 9663520 DOMVYMKSFCCGJJ-UHFFFAOYSA-N 490.712 5.268 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)N[C@H](C)c2cccs2)nnc1-c1cccnc1 9671167 PPVWHUNXTCUPHU-QGZVFWFLSA-N 463.632 5.484 0 40 JKAB CCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)o2)cc1 9684517 IWVUTGFAJOHHIE-LBPRGKRZSA-N 488.541 5.656 0 40 JKAB CCC(C)(C)c1ccc(OCCCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C(C)(C)CC)c1 9721028 UAVHOHCIPUXTCI-UHFFFAOYSA-N 482.684 6.709 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)c1cc2ccccc2o1 9873294 NGVVTQKKPZFZID-OXQOHEQNSA-N 497.020 5.493 0 40 JKAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1ccc(C)cc1 9907070 HOGCMCPXDAIURQ-HHHXNRCGSA-N 495.583 5.410 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)cc1C 9909061 GWRNUVOINZMLEZ-UHFFFAOYSA-N 455.539 5.480 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 10328135 PTDIJMHMCJXYIN-UHFFFAOYSA-N 466.456 5.063 0 40 JKAB COc1ccc(-n2c(SCC(=O)N(C)Cc3ccccc3F)nnc2-c2ccccc2)cc1Cl 11022340 SFKCQUKGBKOOJW-UHFFFAOYSA-N 496.995 5.486 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)Nc1cccc(Cl)c1)CC2 11726261 FIGSKLIIOZGVFN-DEOSSOPVSA-N 480.992 6.184 0 40 JKAB CCCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OCC)cc4)=NN23)cc1 12195487 DHPCDFWSZLOACO-PXJZQJOASA-N 491.031 7.550 0 40 JKAB Clc1ccc(-c2onc3ccc([C@@H]4Oc5ccccc5[C@@H]5CC(c6ccccc6)=NN54)cc23)cc1 12292818 MUGMGSYOVFUEHK-WNJJXGMVSA-N 477.951 7.391 0 40 JKAB Cc1sc2nc(C(C)C)nc(SCC(=O)Nc3nc4c(s3)CC(C)(C)CC4=O)c2c1C 12636828 YPLFUJXEZSUGBS-UHFFFAOYSA-N 474.677 5.774 0 40 JKAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Oc2ccc(F)c(Cl)c2)c1 12679303 RHPUJVJKFAHQSU-UHFFFAOYSA-N 454.306 5.177 0 40 JKAB CCOc1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCCC1 12691083 JEVDTDOERDQSCH-RUZDIDTESA-N 496.654 5.342 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccco1)C(=O)Nc1cccc(C(F)(F)F)c1 12751922 HUBFPZILOJPVFD-HNNXBMFYSA-N 472.492 5.725 0 40 JKAB CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)Sc1ncnc2scc(-c3ccccc3)c12 12757289 NNZHRXPXZGDNIP-KRWDZBQOSA-N 490.654 5.498 0 40 JKAB CCc1ccc(OCc2nnc(SCc3noc(-c4ccc(OC)cc4)n3)n2CC(C)C)cc1 12768256 RWEWPVGQAFMMRS-UHFFFAOYSA-N 479.606 5.426 0 40 JKAB COc1ccccc1[C@H]1c2sc(=O)n(-c3ccccc3)c2SC[C@H]1C(=O)Nc1ccccc1 12861710 KTWWCPCFVCCOIK-IFMALSPDSA-N 474.607 5.400 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)N[C@H]1CCN(Cc2ccccc2)C1 12908974 HUBYSJSUNXCRRI-FQEVSTJZSA-N 496.080 5.196 0 40 JKAB Cc1ccc(C)c(-c2nn(CC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c(=O)c3ccccc23)c1 12942040 IYMVNNIINCARJY-PWHYTNLZSA-N 469.629 5.401 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc(-c3ccc4c(c3)OCO4)o2)c2ccccc2)cc1Cl 12997608 CONAPFOVLVHLFJ-OAQYLSRUSA-N 479.945 5.899 0 40 JKAB COc1ccc(OC)c(Nc2nc(CSc3ccccc3)nc3sc4c(c23)CCCC4)c1 13027481 NGDJQPAXZULMPW-UHFFFAOYSA-N 463.628 6.623 0 40 JKAB O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1 13041435 PZEMJFFHLCXRSZ-UHFFFAOYSA-N 471.453 6.244 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2OC)c1 13497983 WZVSCBAIXIHVDK-AREMUKBSSA-N 478.614 5.141 0 40 JKAB CCc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498140 NRQXJEZZSOORKP-SANMLTNESA-N 464.606 5.825 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13498497 WXAKYLNYSPPWBI-VWLOTQADSA-N 472.637 5.368 0 40 JKAB CN(c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)S(=O)(=O)c1cccs1 13677062 OHDYCLJKSTYQLX-UHFFFAOYSA-N 464.568 5.618 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13683362 HGUXFTITEATWDM-HXUWFJFHSA-N 497.787 5.242 0 40 JKAB Cc1nc(-c2ccccc2)nc2sc3c(=O)n(Cc4ccc(Cl)cc4Cl)nnc3c12 13721009 AERSBXUEHCLUFD-UHFFFAOYSA-N 454.342 5.127 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(COc4cccc5ccccc45)nc3c1[C@H]2c1ccccc1 13786991 CUCVXVNHJACXLC-SANMLTNESA-N 472.504 5.848 0 40 JKAB COCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12 13839067 GQQNQYHRDIZEEQ-PMERELPUSA-N 489.575 5.296 0 40 JKAB CCn1c(SCc2cccc(Br)c2)nnc1-c1ccc(Br)cc1 14081342 WJBNJYNUUHYUTG-UHFFFAOYSA-N 453.203 5.782 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(Oc3ccccc3)cc2)cc1 14153477 QVOMQBXKUOZNCG-UHFFFAOYSA-N 478.614 5.385 0 40 JKAB C[C@H](OC(=O)c1cc(Br)c(Br)s1)C(=O)Nc1ccc2ccccc2c1 14358087 YVAHKZJJBOJEJZ-JTQLQIEISA-N 483.181 5.610 0 40 JKAB COc1ccc(-c2nc(CSc3ncnc4c3cnn4-c3ccccc3)cs2)cc1OC 15088218 UDEFZHJDEBERCT-UHFFFAOYSA-N 461.572 5.249 0 40 JKAB CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)NC1CCCCC1 15318943 LBTBSRAMPLSCLN-BYXVTNLJSA-N 451.950 5.071 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cccc(Cl)c1 15892033 UHRWBJVIJVKWAI-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CCOc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)ccc1OCc1ccc(Cl)cc1Cl 16689126 LGDMLPRWWWNVMT-ZBZKZAQZSA-N 488.499 7.810 0 40 JKAB Cc1cc(C)c2c(CC(=O)Nc3c(C(=O)c4ccc(Cl)cc4)oc4ccccc34)coc2c1 16742374 SYTPBWBRLDTKGL-UHFFFAOYSA-N 457.913 6.861 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nn(CC(=O)Nc3ccccc3)c2=S)cc1 16769291 LVLJWULMXRNWOJ-UHFFFAOYSA-N 469.397 6.324 0 40 JKAB CCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)cc3)n2)cc1OC 16846436 IOTKSMRNZPJKFT-UHFFFAOYSA-N 485.587 5.006 0 40 JKAB Cc1cccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)s2)c1 17135516 DEOQDJXFRFYSRB-UHFFFAOYSA-N 458.502 5.106 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)c1C 19856207 SVAKCNBHEBMCLG-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB O=C1C[C@@H]2Sc3ccccc3N=C2N(Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1 20030967 UUVUDUISUGPWPM-QFIPXVFZSA-N 467.516 6.059 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1Cl 20046095 VAGFAECURNVPHT-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2cccc(Cl)c2)cc1 20049866 JYSOPHVNECEPGW-LJQANCHMSA-N 487.021 5.038 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 20111316 SSGADHRGWZTAAF-SANMLTNESA-N 480.630 5.179 0 40 JKAB O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1cccc2c(Br)cccc12 20139095 JYIKDMXNEIZMGE-UHFFFAOYSA-N 456.723 6.260 0 40 JKAB O=C(NC1CCC(CC2CCC(NC(=O)c3cccnc3Cl)CC2)CC1)c1cccnc1Cl 20436581 UPGAQTJQLGQIQT-UHFFFAOYSA-N 489.447 5.451 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)c1C 20451072 ZPRSBCIQERKQGW-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20461052 RZWUUNXAFXCJMC-LJQANCHMSA-N 456.995 5.030 0 40 JKAB Cc1[nH]nc(-c2ccc(OCCN3C[C@@H](C)O[C@H](C)C3)cc2O)c1-c1ccc(Br)cc1 20592287 XZBYBOWERCLKQH-HZPDHXFCSA-N 486.410 5.008 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1 20610210 SLPVROQNQJXUGD-CQSZACIVSA-N 455.345 5.696 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4cccc(Cl)c4C)ccc32)cc1 20766054 KJOQLBHYCINCDN-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1Cl 22275085 AYUUKNIHBQUYDN-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OCC(C)C)cc4)cc3n2)cc1 22563292 SLEVIZMRBIRJTE-UHFFFAOYSA-N 456.590 6.359 0 40 JKAB COc1ccc(-c2nn(Cc3cc(C)ccc3C)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 22751362 BUECCXONPCBAIO-UHFFFAOYSA-N 493.003 6.570 0 40 JKAB Cc1c(NC(=O)CSCc2csc(-c3ccccc3Cl)n2)c(=O)n(-c2ccccc2)n1C 24760982 WDZOAOYMKXSAER-UHFFFAOYSA-N 485.034 5.133 0 40 JKAB Cc1ccccc1-n1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1c[nH]c2ccccc12 24773419 ANYHODYNYFMSHJ-UHFFFAOYSA-N 498.999 6.720 0 40 JKAB CN(Cc1nc2ccccc2[nH]1)C(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 24974202 NZYXJUPFGCETIU-UHFFFAOYSA-N 455.949 5.270 0 40 JKAB CCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2S[C@H]2CCCC2=O)cc1 25053810 OBNJZGDMURBTFF-FQEVSTJZSA-N 488.407 5.221 0 40 JKAB COc1ccccc1CN(Cc1cccs1)C(=O)Cc1csc(COc2ccc(F)cc2)n1 25075983 WOLFDSRVPVQASG-UHFFFAOYSA-N 482.602 5.703 0 40 JKAB CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@@H](Nc1ccccc1C(F)(F)F)C(Cl)(Cl)Cl 27024425 VXKWFFYOIFTXMQ-GAJTVXKRSA-N 498.587 6.521 0 40 JKAB CCCC(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 27525989 WPPSMKMMHVIYOB-UHFFFAOYSA-N 451.397 7.701 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@H]1CCS(=O)(=O)C1 27664045 GWHPFZQHMNXFHD-IBGZPJMESA-N 497.922 5.448 0 40 JKAB CCN(C(=O)COc1ccc(C(C)C)cc1)[C@@H](c1ccc(OC)cc1)c1c[nH]c2ccccc12 27993094 ZLKWVMPBDAFYJB-LJAQVGFWSA-N 456.586 6.317 0 40 JKAB CC(=O)Nc1cccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)c1 28209195 UBAIHEZDPVPNPJ-UHFFFAOYSA-N 497.573 5.076 0 40 JKAB CCCN(c1ccc2sc(C(=O)NCc3cccnc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209257 VLFGDGVDGLWGNW-UHFFFAOYSA-N 479.627 5.140 0 40 JKAB O=C1Cc2cc(C(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)c(Cl)cc2N1 32100336 ADGFLXCWAIKKES-UHFFFAOYSA-N 460.946 5.057 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1c(-c2ccccc2)csc1C(=O)Nc1ccc(F)cc1 32984526 UGYDYKZYQANSCH-UHFFFAOYSA-N 466.559 5.632 0 40 JKAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2ccccc2)c1)Nc1ccc(F)c(Cl)c1 33264913 HWTZUCHPDYRDGG-UHFFFAOYSA-N 494.979 5.326 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl 33674394 AIFKNDXXSYHPOJ-HXUWFJFHSA-N 486.041 5.199 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(NC(=O)c4ccco4)cc3)o2)cc1C 33782962 BAGYTOBZPWYGJU-UHFFFAOYSA-N 459.527 5.536 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)c4n[nH]c(-c5ccccc5)c4[C@@H]3c3cccc(O)c3)c2c1 36359097 RIAIXNDHUGOHJV-MHZLTWQESA-N 464.525 5.060 0 40 JKAB CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)c(F)c2)o1 36636100 DYGNXPBPAAPWHZ-SIKLNZKXSA-N 459.290 6.125 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1)Nc1ccccc1 44086097 DKKBGOQZYKTIGF-UHFFFAOYSA-N 454.382 6.577 0 40 JKAB CC(C)CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(OC(F)(F)F)cc1 44088081 LIAVMPNXCAAHBJ-UHFFFAOYSA-N 471.342 6.949 0 40 JKAB COC(=O)CN1[C@@H](c2ccc(F)cc2)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 49589814 YOXCJLLLSONSRZ-GOTSBHOMSA-N 455.327 5.277 0 40 JKAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(SC)cc5)c(=O)n42)c2ccccc2CC3)cc1 58856710 GWSSYAZAIFOSBT-CMISJSSVSA-N 496.657 5.049 0 40 JKAB O=C(NC[C@@H](c1cccc(Cl)c1)N1CCCC1)c1oc2ccccc2c1CSc1ncccn1 62566649 LNJAVDZJIUHLTK-QFIPXVFZSA-N 493.032 5.735 0 40 JKAB COc1cccc(-c2csc3ncc(C(=O)Nc4ccccc4Oc4ccccc4)c(=O)n23)c1 64787967 UUFXNCHGLMMNRE-UHFFFAOYSA-N 469.522 5.476 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)Nc1ccc(F)c(F)c1 67207738 ILVSXUVTMYFSED-UHFFFAOYSA-N 477.240 5.024 0 40 JKAB CO[C@H]1CCC[C@@H](C(=O)N2CCC3(CC2)C(=O)Nc2ccc(-c4ccc(OC(C)C)cc4)cc23)C1 96157068 FLZCIGCPHCZKRF-VWNXMTODSA-N 476.617 5.158 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@H]32)c2ccc(C)cc2)cc1 101024515 PBEACXMHKYNMPI-NFFAYCCRSA-N 475.544 5.425 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/Nc3ccc(SC(F)F)cc3)c3ccccc3C2=O)c(C)c1 102586603 BNYAFYZVRLVWCA-KGENOOAVSA-N 450.510 6.258 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@H](C)[C@H]4C[C@H]5CC[C@H]4C5)c3n2)s1 102649212 RLIMDWLWISTTIC-ORIJERBGSA-N 462.541 5.594 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)CC(C)C)[C@H](c4cccnc4)C3=C(O)C2)cc1 103896771 IUAWZHWRSSCMOP-YKGWIAGDSA-N 481.596 6.686 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)nnc1-c1cccs1 108866614 PYDHKLRKJIJFNN-VSZNYVQBSA-N 468.648 5.037 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1)S(C)(=O)=O 113964371 WXVHTPUTEURJOM-RUZDIDTESA-N 462.615 5.077 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 139745883 RKFGARKTMLFWOA-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)o2)cc1 214247912 HVCPBGVDTCYSED-HZHRSRAPSA-N 479.529 6.279 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(-c5ccccc5Cl)ccc4c3N)CC2)cc1 215757741 RZXCZEJMUHNGJQ-UHFFFAOYSA-N 491.016 5.364 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 222540247 MKTZSFHIXPHGFV-CPJSRVTESA-N 468.638 5.094 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)cc1 222828176 UVFCUYJNJIZJTC-XMMPIXPASA-N 469.412 5.230 0 40 JKAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223202209 APZJVEIMFMPQIP-VWLOTQADSA-N 466.984 5.391 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 223314698 XZPJTKMRRCYNQI-FQEVSTJZSA-N 451.394 5.094 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223316273 GXNPVYPCDWTAIK-QHCPKHFHSA-N 475.098 5.912 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(CC)cc1 223368627 ZXSZJUIMHGPKRK-GOSISDBHSA-N 463.449 5.822 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223503485 IVLFQVPQOUOLFH-GDLZYMKVSA-N 482.555 5.291 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 223631930 JLCCYYDMGBTOHG-JOCHJYFZSA-N 477.070 5.304 0 40 JKAB CC(C)(C)c1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 223697590 WCOSFMZPXYEHQF-UHFFFAOYSA-N 493.069 5.011 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223743756 OYJSFUWCPLBRHA-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 223752870 GEHSMHAHRMJXKU-BJKOFHAPSA-N 495.435 6.365 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(OC)cc1 223900334 RXAYWIHMCRUCDA-QFIPXVFZSA-N 481.420 5.105 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)ccc1NC(=O)C(C)C 224099903 FJKBRPIQSCTISR-BJKOFHAPSA-N 461.635 5.544 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccccc1C(C)(C)C 224173006 BUENUCIQGIFTFI-UHFFFAOYSA-N 493.647 7.414 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224194086 KCVGPJBXOLSGRC-SANMLTNESA-N 472.629 5.237 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1cc(C)cc(C)c1C 224283250 GYJANXQAYWUBGS-UHFFFAOYSA-N 477.910 7.124 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)c1 224310952 AJDDLJTVMWLKDR-LOSJGSFVSA-N 492.570 6.685 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1 224356973 XJOMZVKJNNBKSB-UXHICEINSA-N 458.450 6.206 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)c1 224528740 ANADVWXKGNUSEE-CLJLJLNGSA-N 460.647 6.191 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 224551945 UTEQJPLTXYCXQX-NRFANRHFSA-N 483.461 5.179 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccc(C)cc1 224627646 GJDQBPPBHUYBGI-AREMUKBSSA-N 450.623 5.063 0 40 JKAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(CSc2ccc(Cl)cc2)cc1 224645049 LEBBEZSEIPRWAG-UHFFFAOYSA-N 465.062 6.548 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224773857 DLHJLVLAIGEBBS-OAQYLSRUSA-N 453.385 5.255 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224924352 YPOQEEACIHOLJL-AREMUKBSSA-N 463.021 5.356 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 225002928 WLASSBUGWDSFBK-HXUWFJFHSA-N 450.604 5.466 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(C(C)C)cc2)cc1OC 225014575 WLBPWQUPNOUGGV-QNGOZBTKSA-N 450.560 5.298 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)cc1C 225164909 FTPOIXWYAMQRRT-VSGBNLITSA-N 495.652 6.015 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225303790 ADCQFYVFQYQAHJ-IAGOWNOFSA-N 499.866 5.974 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCC 225540121 NBDJMHLQMJHGMV-JOCHJYFZSA-N 459.428 5.105 0 40 JKAB O=C1CCCN1Cc1ccccc1CNC(=S)Nc1ccc(CSc2ccccc2)cc1 225651999 BYCJZJIKCGXFBP-UHFFFAOYSA-N 461.656 5.588 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1 225677103 PQPVIZKGKZPVQN-UIOOFZCWSA-N 489.645 5.008 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 225694335 IFKPTOHIUVBMCP-FDDCHVKYSA-N 493.475 6.218 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 225844737 XSOOJCNXJWYDQI-UHFFFAOYSA-N 491.794 5.106 0 40 JKAB CN(c1ccc(CC(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225987490 NMHUINXOHBWWCY-UHFFFAOYSA-N 482.911 5.365 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCC(=O)Nc1ccccc1 408609750 OPDPGLWQOPKAAV-UHFFFAOYSA-N 493.760 5.880 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)c1ccccc1 408616452 GLXBGPASLLQRLW-UHFFFAOYSA-N 482.911 5.577 0 40 JKAB CS(=O)(=O)N(CC(=O)NC1CCCCCCC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 408630063 MXIKRCPUARBRMS-UHFFFAOYSA-N 472.695 5.150 0 40 JKAB CC(C)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408695762 YTHYJHVWUITRGP-UHFFFAOYSA-N 461.008 5.894 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(Cl)cc2)c1C 408699367 TVPFOGNSYNKNSH-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(CSc2ccccc2)cc1C 408700053 AIPPMQXZZCSSIX-UHFFFAOYSA-N 496.654 5.333 0 40 JKAB O=Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(I)c1 408846442 NKKSEGGGXKZYTG-UHFFFAOYSA-N 451.485 5.099 0 40 JKAB CCOc1cc(C)c(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1C(C)C 408933727 KKCIHZFJIBXELV-XKZIYDEJSA-N 452.576 5.501 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)o1 408962488 SOEJJADEGKZNTE-GRSHGNNSSA-N 471.296 5.353 0 40 JKAB Cc1cc(NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)ccc1I 408981560 VTVFIXSAMRYWEG-NRFANRHFSA-N 484.337 5.100 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 409027924 GDHSHYADYIOIFR-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)c(Br)cc1OC 409054857 WAHHTTXZBCNJMG-GRSHGNNSSA-N 462.365 5.401 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nnc2-c2ccncc2)c1 409093652 AFNUAHRXBFHOAK-UHFFFAOYSA-N 480.391 5.131 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@@]2(O)C(F)(F)F)c1 409096896 FFGITMJJOZETCR-TXBYWVTISA-N 454.533 5.409 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(I)c1OCc1cccc(F)c1 409121293 UKPGYNYPYBCCKH-UHFFFAOYSA-N 491.344 6.247 0 40 JKAB Cc1c(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc2n1Cc1ccccc1 409201808 ODJOJTZFKFJXJG-BUVRLJJBSA-N 458.970 6.892 0 40 JKAB CCOc1cc(C(=S)N2CCc3ccccc3C2)ccc1OCCOc1ccc(Cl)cc1 409204130 BWMATELWHNYGAA-UHFFFAOYSA-N 468.018 5.930 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(C)cc1 409390906 YGZKVTPYYCSESR-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB O=C(O)CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)OCC1c2ccccc2-c2ccccc21 521396599 NRINGZVPCSOQDJ-UHFFFAOYSA-N 469.459 5.931 0 40 JKAB CCn1c(-c2ccc(Br)cc2)csc1=Nc1c(C)n(C)n(-c2ccccc2)c1=O 584905927 QJCDPYAQTFUHNY-UHFFFAOYSA-N 469.408 5.029 0 40 JKAB CC(C)c1ccc(CCc2nc(N3CCC[C@@H]3c3ccc(Br)cc3)ncc2C(=O)O)cc1 585266103 JCMFQPRHFKJYDI-XMMPIXPASA-N 494.433 6.187 0 40 JKAB O=C(O)c1cnc(N2CCC[C@H]2c2ccc(Br)cc2)nc1CCc1ccc(Cl)cc1 585266178 VADXQPIVKHIGRG-NRFANRHFSA-N 486.797 5.717 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)CO[C@H]1c1ccc(OCCCN2CCCCC2)cc1 585293268 YXJIPFGWDAFKCW-AGJHTDJMSA-N 490.515 7.766 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccc(Br)cc1 686669 UABVZMGTOYUIRH-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)c(Cl)c3n2)cc1 848619 MMTNRNOELBREDJ-UHFFFAOYSA-N 470.882 5.970 0 40 JKAB Cc1cc2cc(CN(Cc3ccco3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1C 878756 QSJCGJFBTWOQPC-UHFFFAOYSA-N 451.979 5.791 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(OCc3ccccc3)cc2)n2ncnc2N1 954676 JZLAWAOHIUKXDL-VWLOTQADSA-N 451.530 5.093 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2ccccc2OC)N2CCOCC2)cc1 1236169 XLPCZLIXMNIMDM-XMMPIXPASA-N 466.603 5.056 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccco2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 1353937 ITDNHKFDOGWVLN-XMMPIXPASA-N 480.611 5.040 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1371296 HECNPTDICVWQDX-UHFFFAOYSA-N 455.558 5.696 0 40 JKAB Cc1ccc(S(=O)(=O)n2ccc(-c3ccc(OCc4c(F)cccc4Cl)cc3)n2)cc1 1383640 ZUQKGWCJJZWYHB-UHFFFAOYSA-N 456.926 5.467 0 40 JKAB O=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2cc(OCc3c(F)cccc3Cl)ccc12 1915154 DEIUSBVJOTYRJE-UHFFFAOYSA-N 483.244 7.504 0 40 JKAB biogenic COc1ccc(-n2c(SCCc3ccccc3)nc3sc4c(c3c2=O)CCCCC4)cc1 2066424 QLXCTWCVAOAEHG-UHFFFAOYSA-N 462.640 6.060 0 40 JKAB Cc1cc(Br)cc2c(C(=O)Nc3cccc4ccccc34)cc(-c3ccccc3)nc12 2079550 WGSVTEHPKNEWIH-UHFFFAOYSA-N 467.366 7.378 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)ccc1OC)N(C(C)=O)c1ccccc1-2 2104431 MQOSOSRNOSDFDA-VWLOTQADSA-N 494.617 5.672 0 40 JKAB COc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 2222623 VVNRXHLRZKJTDX-WDJPJFJCSA-N 463.405 5.309 0 40 JKAB CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2227478 IWUCKAXMYNHGNN-UHFFFAOYSA-N 473.385 6.043 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 2228502 XUBBWZUGTGYVPM-WFASDCNBSA-N 461.296 6.164 0 40 JKAB Clc1ccc(CSc2nnc3c4c5c(sc4nc(-c4ccccc4Cl)n23)CCCC5)cc1 2233361 NQOYOMFKSGLUJM-UHFFFAOYSA-N 497.476 7.484 0 40 JKAB O=C(c1ccc(F)cc1)c1ccc(-c2nc(-c3cccc4ccccc34)[nH]c2-c2ccccc2)cc1 2307278 WPEBSCLPJJCBHY-UHFFFAOYSA-N 468.531 7.934 0 40 JKAB COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(C)c2)cc1 2339220 YNISDDHBZHRINC-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 2450769 ONIUWJSPRFKUJO-UHFFFAOYSA-N 464.978 5.717 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)c1 2635447 DULLAIZMSVCALR-UHFFFAOYSA-N 489.666 5.733 0 40 JKAB Brc1cccc(OCc2cccc(-c3nc4c5c6c(sc5ncn4n3)CCC6)c2)c1 2786246 XSSIWKXLDOMZRE-UHFFFAOYSA-N 477.387 5.836 0 40 JKAB O=c1cc(CSc2nc(Nc3ccc(F)c(F)c3)c3ccccc3n2)nc2ccc(Cl)cn12 2949026 PDEONXZNXIMPPH-UHFFFAOYSA-N 481.915 5.605 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cccc(OC(=S)Nc2ccc3ccccc3c2)c1 3079494 TWBUODKYQQHXQK-UHFFFAOYSA-N 477.383 6.630 0 40 JKAB CCOC(=O)c1c(NC(=S)Nc2ccccc2Cl)sc2c1CC(C)(C)NC2(C)C 3291235 SMIPLABGAYSCKQ-UHFFFAOYSA-N 452.045 5.547 0 40 JKAB CCOc1ccc(-n2c(SC[C@H]3CCCCO3)nnc2-c2ccc(Br)cc2)cc1 3292640 JDDODUKDKOECFK-HXUWFJFHSA-N 474.424 5.757 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3310631 RXRIJXZCXOCPHF-KRWDZBQOSA-N 471.479 5.138 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccncc4)n3-c3ccccc3C)n2)cc1 3318661 SNKYBKAHOGMPRF-UHFFFAOYSA-N 498.637 5.800 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)NCc1ccccc1Cl 3332954 LCEVGBVALVNYFR-UHFFFAOYSA-N 483.424 5.709 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3C)n2C2CCCCC2)no1 3408647 GTRNOFBFJQXVMW-UHFFFAOYSA-N 476.002 5.351 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2cccc(O)c2)N1Cc1ccccc1Cl 3656235 PMMDIUNRDUIGLM-NRFANRHFSA-N 496.744 5.660 0 40 JKAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4C[C@]5(C)C[C@H]4CC(C)(C)C5)c3N2)c1 6232522 VJHBEKOTILEWGL-XQEONZBOSA-N 476.543 5.593 0 40 JKAB Cc1ccccc1N1C[C@H](c2nc3ccccc3n2Cc2ccc(Br)cc2)CC1=O 8586944 UURCKSQUXKVFQG-LJQANCHMSA-N 460.375 5.676 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCOc3cc(C)cc(C)c3)CC2=O)c1 8758584 FWVLVIPLKFMZGK-NRFANRHFSA-N 485.584 5.270 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3cccc(I)c3)o2)cc1 8812534 QQJQINPRLCAOFY-UHFFFAOYSA-N 493.370 5.370 0 40 JKAB Cc1nc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)ccc1I 8832026 MGAVYWWCVSYRFV-UHFFFAOYSA-N 473.097 5.814 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=c1\sc2nc(-c3ccccc3)c(-c3ccccc3)n2c1=O 8857239 VYAFLUBINWFYBO-MOSHPQCFSA-N 479.388 5.953 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 8893143 ZSQVQDBLKQPUEV-NTEUORMPSA-N 492.069 7.267 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1Cl 8902914 XEDGFGKEFDWYOM-UHFFFAOYSA-N 498.317 5.872 0 40 JKAB CCc1cccc(C)c1NC(=S)NC(=O)c1cc2ccccc2c(Br)c1OC 9064814 OABHXHSLTQSVID-UHFFFAOYSA-N 457.393 5.609 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc2c(c1)OCCO2 9142324 NXVSPFFKBCFKEA-UHFFFAOYSA-N 465.918 5.046 0 40 JKAB Cc1ccc2c(c1)[C@H]1CC(c3ccccc3Cl)=NN1C1(CCN(Cc3ccccc3)CC1)O2 9232718 WYMGHHKMSKGCID-AREMUKBSSA-N 458.005 6.184 0 40 JKAB Cc1cc(C)c(C(=O)Nc2cccc(Cl)c2)c(SCC(=O)Nc2nc3ccccc3s2)n1 9250233 WHXDUFXEKQVUPS-UHFFFAOYSA-N 483.018 5.945 0 40 JKAB COc1ccccc1CN(C)C(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12 9283164 ANOGPTIYDRZEFL-UHFFFAOYSA-N 472.541 5.208 0 40 JKAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@@H](c1ccc(C(C)(C)C)cc1)N(Cc1cccnc1)C3=O 9293764 PRYHFULLKVLFKL-XMMPIXPASA-N 452.554 5.848 0 40 JKAB CC(C)c1ccc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3ccc(C(C)(C)C)cc3)c2c1 9341685 OFEFJMKZBXBWQF-UHFFFAOYSA-N 479.576 7.879 0 40 JKAB CCOc1cc(C(=O)N2CCN=C2SCc2cccc(Cl)c2)cc(OCC)c1OCC 9381101 GSIJXFKHKCTCAG-UHFFFAOYSA-N 462.999 5.281 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 9445867 KARKDVDDZMJAAS-UHFFFAOYSA-N 461.517 6.032 0 40 JKAB CCCC1CCC(c2ccc(-c3noc(-c4cc(-c5ccc(F)cc5)nc5ccccc45)n3)cc2)CC1 9489942 ISSOKKZOLADYOE-UHFFFAOYSA-N 491.610 8.832 0 40 JKAB O=c1[nH]c(CSc2nnc(NC[C@H]3CCCO3)s2)nc2scc(-c3ccccc3Cl)c12 9620547 NGKBGQWNPWQJHL-LLVKDONJSA-N 492.051 5.040 0 40 JKAB CCc1ccc(-n2c(S[C@H](C)C(=O)N(C)Cc3ccccc3)nnc2-c2ccncc2)cc1 9632389 VBAICQXCJKVUKK-LJQANCHMSA-N 457.603 5.031 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@H](c2cccs2)N(c2ccc(Br)cc2)C3=O)cc1 9679073 QLGWKTGBUAMRPV-NRFANRHFSA-N 466.360 5.659 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@H](C)NC(=O)c1ccccc1C 9849792 QDAHHQJXZVKPBJ-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1cc(Cl)cc(Cl)c1 9885499 QCZMZSKMFYOSHM-INIZCTEOSA-N 476.223 5.246 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3o2)cc1 9906642 FNTMANVVMFKGRG-UHFFFAOYSA-N 479.605 7.072 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)Nc1c(Cl)cc(Cl)cc1Cl 10060231 BKBDMGZWNMTBTC-UHFFFAOYSA-N 482.607 6.470 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)cc3)oc2cc1C 10120408 PUYYANGCFNVAQO-WYMLVPIESA-N 482.967 7.355 0 40 JKAB COc1ccc(OCc2nnc3sc(-c4cc(-c5cccs5)nc5ccccc45)nn23)cc1 10312366 SILSETOYQWKBEW-UHFFFAOYSA-N 471.567 5.717 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)c4ccc(Cc5ccccc5)cc4)n3)oc12 10749929 HVRUWHUJCRAFST-UHFFFAOYSA-N 454.551 6.798 0 40 JKAB CCCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 12112432 IYCQZHGRIARSEU-UHFFFAOYSA-N 469.603 6.153 0 40 JKAB Cc1cc(C)cc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCCCC2)c1 12564042 ZNFUDWWPXYOSKD-UHFFFAOYSA-N 498.048 6.000 0 40 JKAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(-c3ccoc3C)o2)cc1 12750695 HIOYUSLZBNFHOL-UHFFFAOYSA-N 478.530 5.020 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ncnc2ccccc12 13076196 COXZFPFYYHXLOV-UHFFFAOYSA-N 455.586 5.327 0 40 JKAB COc1ccc(CN(Cc2ccccc2C)C(=O)c2cc3sccc3n2Cc2ccccc2)cc1 13083066 BAIUGNKCQNGAAY-UHFFFAOYSA-N 480.633 6.911 0 40 JKAB Cc1ccc(-c2nnc(S[C@@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)o2)cc1C 13096561 DSQLDTVMCNYROD-LJQANCHMSA-N 455.967 5.320 0 40 JKAB O=C(OCc1cc(Br)cc2c1O[C@@H](c1ccccc1)OC2)c1cccnc1Cl 13100681 GFGGOSRVGMIZFE-NRFANRHFSA-N 460.711 5.462 0 40 JKAB CCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 13496586 FKVLOKMKKCECTG-MHZLTWQESA-N 488.609 5.369 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)c1cccs1 13497452 MINYYUZAXGKDOV-XMMPIXPASA-N 450.579 5.720 0 40 JKAB CCC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499529 REVKEPKHQSRINL-MUUNZHRXSA-N 498.675 5.660 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1ccc(OCc2ccccc2)cc1 13513428 VCBSLJHGXAIULL-UHFFFAOYSA-N 497.580 5.291 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)nc(N3N=C(c4ccc(C)cc4)C[C@@]3(O)C(F)(F)F)n2)c1 13643087 UCIZKSFSFVJEIL-OAQYLSRUSA-N 496.411 5.345 0 40 JKAB CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 13683963 SXPBXBKIAWYZPI-UHFFFAOYSA-N 461.400 5.150 0 40 JKAB CC1=CS[C@@H](N(C(=O)c2c(Cl)cccc2Cl)C(=O)c2c(Cl)cccc2Cl)N1 13944198 ZFXMSQDEFZIIOI-GOSISDBHSA-N 462.185 6.064 0 40 JKAB CCCCC(=O)Nc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)cc1 13944579 BKQFDSAGPGNWPA-LJQANCHMSA-N 491.617 5.056 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3cccc(C)c3)o2)cc1 14240880 ODJSWKQDQQSLQD-XMMPIXPASA-N 484.581 5.524 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)c(Cl)c4)nc3cc2C)cc1 14274699 ULQRYFCOIJVSJI-UHFFFAOYSA-N 479.993 5.080 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nn2c(C)nnc2SCc2ccccc2)c1Cl 14279047 DQJFOCBKRBPREP-UHFFFAOYSA-N 485.824 5.605 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)c3)nc2c1 16610923 XGXDUCQHRHZWMF-PRDNPTHXSA-N 497.664 7.658 0 40 JKAB OCCN(Cc1ccccc1)c1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1 16768346 XKXMMRIURWMDGX-UHFFFAOYSA-N 488.513 6.105 0 40 JKAB CC(C)Cc1ccc([C@H](C)C(=O)Nc2cccc(NC(=O)[C@H](C)c3ccc(CC(C)C)cc3)n2)cc1 17154476 DEZPWQUIJOJRMR-ZRZAMGCNSA-N 485.672 6.963 0 40 JKAB O=c1c2[nH]c3ccccc3c2nc(SCc2ccccc2Cl)n1-c1cccc(Cl)c1 17177798 QQXJFUIHZXFALD-UHFFFAOYSA-N 452.366 6.466 0 40 JKAB Cc1cc(C)c(NS2=NC(C(Cl)(Cl)Cl)=NC(C(Cl)(Cl)Cl)=N2)c(C)c1 18113945 GAKSEMMQGRSZFM-UHFFFAOYSA-N 469.052 6.207 0 40 JKAB CCCCCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)cc1 18173468 NJTHHGPXTZRHLG-YIORGNESSA-N 495.575 5.281 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2C)c(C)c1 20004508 ATHSHFXXZAMCQR-QHCPKHFHSA-N 471.022 5.102 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20037914 CFTBGIWBZYTKFW-VWLOTQADSA-N 450.604 5.075 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)ccc1-c1ccc(CO)o1 20139851 YHHGAKSFBQYJRK-UHFFFAOYSA-N 452.304 6.022 0 40 JKAB CC(C)C[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 20492835 UDYPQDCJDUOQFM-DNVCBOLYSA-N 457.423 5.052 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1)c1ccc(C)cc1 20495160 ZEZZOUMUVSQZCR-JOCHJYFZSA-N 456.995 5.639 0 40 JKAB CC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@H]3C)cc2)c1 20572282 ZSBOXRRXLIYLSJ-MRXNPFEDSA-N 497.617 5.367 0 40 JKAB Cc1cccc(-n2ncc3c(N4CCN([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)ncnc32)c1 20646447 IWBISZUUUPIDJS-HHHXNRCGSA-N 495.030 5.689 0 40 JKAB Cc1ccccc1C(=O)Nc1cccc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)c1 21595634 NRHIQRDDVPHFTP-UHFFFAOYSA-N 467.363 5.806 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1ccc(-c2ccc(Br)cc2)o1 22111376 AQDDOURAAGKTJF-UHFFFAOYSA-N 457.353 5.382 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 22275617 VLWNGCCDAGXXNC-UHFFFAOYSA-N 476.520 5.410 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 22429940 TXUDRABQFZJHQX-QFIPXVFZSA-N 477.413 5.456 0 40 JKAB COc1ccc(Cn2nc(-c3cccc(Br)c3)cc2-c2cccc(Br)c2)cc1 22818542 JWWRXAKQGUPJGL-UHFFFAOYSA-N 498.218 6.799 0 40 JKAB CCOc1ccc2nc(NC(=O)Cc3c(C)nc(S[C@@H](C)c4ccccc4)nc3O)sc2c1 23138719 HGHQOBNCXCAKPX-HNNXBMFYSA-N 480.615 5.534 0 40 JKAB COc1ccc(N(C(=O)c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 27019761 QQSZGJMMCVRJMU-UHFFFAOYSA-N 470.761 5.691 0 40 JKAB CN(c1ccc2sc(C(=O)NCCC3=CCCCC3)cc2c1)S(=O)(=O)c1ccc(F)cc1 28209038 SJMKIPIXOHYPSF-UHFFFAOYSA-N 472.607 5.486 0 40 JKAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3)N3CCC(C)CC3)no2)cc1 28296127 XUBBHOXBIZHMBW-AREMUKBSSA-N 461.606 5.579 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1 32114501 KTFLNGMAFNDOIU-UHFFFAOYSA-N 450.494 6.408 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C 32126821 DWRYXMNYDODQBK-VOTSOKGWSA-N 474.373 5.437 0 40 JKAB O=C(Nc1cccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c1)c1cccnc1 32454274 YVAGZQLVHYBEIM-UHFFFAOYSA-N 461.443 6.272 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nc2ccccc2c1=O 32714706 RAFCJXFXNIZDHS-RUZDIDTESA-N 469.610 5.540 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCCOc2ccccc2C)cc1 33869684 XCDSUYMJMWSGJQ-QHCPKHFHSA-N 450.560 5.221 0 40 JKAB O=C(NC1CCCCC1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 33939460 IICHWYMQFMUNLQ-KXENESABSA-N 482.455 7.632 0 40 JKAB Cc1ccc(C)c(CSc2nc(CC(=O)Nc3ccc(N4CCOCC4)cc3)cs2)c1 38581047 MLYYLLNQRAVASY-UHFFFAOYSA-N 453.633 5.070 0 40 JKAB CCc1cc(O)nc(-n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc(C(C)(C)C)cc2)n1 44389307 LZLBEEITDGAXLM-UHFFFAOYSA-N 456.550 5.539 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(C)cc4C)c3)cc2)c(OC)c1 49421998 KSEYAZKJYZNQEL-UHFFFAOYSA-N 484.556 5.070 0 40 JKAB COc1ccc(C(=O)N2c3c(OC)cc(OC)cc3[C@@H](Nc3ccc(OC)cc3OC)C[C@H]2C)cc1 51367110 GYFAHERJSPVRNR-OSPHWJPCSA-N 492.572 5.322 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)c1 57316365 DWZAEHKGAJLMHX-UHFFFAOYSA-N 473.392 5.302 0 40 JKAB CN1c2cc(Cl)ccc2-c2nc(SCc3ccc(F)cc3Cl)ncc2S1(=O)=O 67260227 YQAXFPDTWHDWMN-UHFFFAOYSA-N 456.351 5.020 0 40 JKAB O=C1Nc2ccc(Br)cc2[C@@]12Oc1ccccc1[C@H]1CC(c3ccccc3Cl)=NN12 72332676 SVXJJSLSYLLMBH-NFBKMPQASA-N 480.749 5.451 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2c(F)cccc2Cl)cc1Cl 72332680 FKZLXBBQXWEWIC-HYBUGGRVSA-N 457.332 6.774 0 40 JKAB CC(C)n1nc(CC(=O)Nc2cccc3c2ccn3Cc2ccccc2)c2ccccc2c1=O 79501185 LQXOCXKXYNOBJR-UHFFFAOYSA-N 450.542 5.162 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccc(F)cc1 95945169 CRGOIDVPMCWSCR-HSZRJFAPSA-N 473.935 6.075 0 40 JKAB O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1ccccc1Cl 101012740 AQBUDJAOJYOVEL-OAQYLSRUSA-N 462.340 5.893 0 40 JKAB COc1ccc([C@@H]2c3c(ncn(CCCn4ccnc4)c3=N)Oc3ccc4ccccc4c32)cc1OC 101141542 UJEYSMYNIZCFBW-VWLOTQADSA-N 493.567 5.106 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 101153162 CFBQIAMWYCHNHS-FCEKVYKBSA-N 498.623 6.214 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(N(CC)CC)cc3)CC(O)=C2[C@H]1c1ccccc1 102537974 ZJWFJRYSPRAWTE-NRUKRWIHSA-N 493.651 7.493 0 40 JKAB CCC1=CC[C@@H]2C(=O)[C@@H]3[C@@H](C(=O)[C@H]2C1)[C@@]1(c2ccccc2)O[C@@]3(c2ccccc2)c2ccccc21 104004667 XXNVDHFBMHOAKY-ZAJQOUFFSA-N 460.573 5.964 0 40 JKAB C[C@@H](NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)[C@H]1C[C@@H]2CC[C@@H]1C2 105165061 VCTLWRVWJKWCLW-YXHGBDJKSA-N 451.570 6.240 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cn(Cc4ccc(C)cc4)c4ccccc34)C2=O)cc1 106703257 RRGZHVGDNSXIHM-YSMPRRRNSA-N 452.579 6.543 0 40 JKAB Cc1ccccc1CSc1nc2n(n1)[C@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1ccccc1)[C@@H](C)N2 107173565 OEDTVTZDFYOPNC-PUZWTLIVSA-N 487.604 5.676 0 40 JKAB Cc1cccc(-c2nc3cc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc3o2)c1 107626201 DKRCOFDYHISWNH-UHFFFAOYSA-N 453.350 7.577 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1C 138525821 AKLGIMFOXWXYPY-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB Cc1cc(OCC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc(C)c1Br 216268017 DHBQBBFGRSFKIS-UHFFFAOYSA-N 494.429 6.612 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 222671767 GLOZPZXMOQQJDS-SFHVURJKSA-N 469.412 5.679 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 222826142 HOOXTNCIUDIZMH-INIZCTEOSA-N 467.462 5.559 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223025233 PGFZUBBPECNTPH-SANMLTNESA-N 476.642 5.337 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223241864 WZVVARBEGNMOHH-OAQYLSRUSA-N 467.462 5.397 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 223289064 GDLZEKCBPUJQEH-YWEHKCAJSA-N 456.630 5.482 0 40 JKAB Cc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C(=O)CCc2ccccc2)cc1 223356403 KSJWGXVGPVSGAB-HKBQPEDESA-N 476.620 6.014 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 223363458 JCQLAMALUMBYRB-HNNXBMFYSA-N 471.812 5.359 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 223365034 DZOQLKAPCHRNRD-LJQANCHMSA-N 479.448 5.631 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223407424 BCKAHTVTQSYGAS-JWQCQUIFSA-N 469.566 5.301 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1C 223708687 ZJCUVEABPWWLKV-AJTFRIOCSA-N 460.593 5.231 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1 223969263 UTJQJMFBRQFFLP-QDPGVEIFSA-N 472.629 5.183 0 40 JKAB Cc1ccc(C)c(OCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 224009896 HXXDJPKUQOKEHZ-MHZLTWQESA-N 495.044 5.540 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 224348897 TZKZFPFNWUPGBL-NRFANRHFSA-N 467.462 5.809 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224350728 ZHUNLOJVEMCJNY-SANMLTNESA-N 483.096 6.436 0 40 JKAB COc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1OC 224415970 GLHSYXTVFZASME-KRWDZBQOSA-N 495.447 5.133 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224426750 CQTHXVUXBJRFGI-QFIPXVFZSA-N 479.448 5.613 0 40 JKAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)Nc1ccc3c(c1)oc1ccccc13)O2 224493203 ZANPETVJSCHPQW-MHZLTWQESA-N 498.560 5.489 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cccc(OC)c3)o2)cc1 224545738 RTDKJFXNHLDIMB-FTJBHMTQSA-N 471.582 5.926 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224545921 SJVQDRTUOZOOKH-NDEPHWFRSA-N 456.630 5.788 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 224612662 BIGJXPSBISREAN-GOTSBHOMSA-N 491.414 5.518 0 40 JKAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2C)cc1 224665571 LHCHJDYVHZLTTQ-SXOMAYOGSA-N 484.625 5.807 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224696620 YJGXLBRANSOSAQ-VWLOTQADSA-N 457.058 5.976 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 224815977 UFJUQKZHFXURCR-NRFANRHFSA-N 477.048 6.292 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 224849085 RUGODVXNMZVYRP-QGZVFWFLSA-N 479.473 5.952 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 224879853 SKYINYCZZXEFGD-QHCPKHFHSA-N 477.070 5.410 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1Cl 224914068 QOASFCUXRHUOSZ-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 224975008 MRQJIFLHPLAAHT-HNNXBMFYSA-N 471.425 5.309 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1 225130127 CGNQWWYBGHULSP-XMMPIXPASA-N 473.082 5.997 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225138068 XNLNASPPFQCUJP-MRXNPFEDSA-N 453.435 5.419 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 225276147 CMBVHUQLPMGJRV-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 225282030 OQQSAZWXPQOPDP-RUZDIDTESA-N 479.020 5.275 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 225343225 QIEVXHHCQJCOQM-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 225361277 ICQKVHJAHOAOFU-JOCHJYFZSA-N 479.448 5.829 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225408266 OJNSTVHEABZYME-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB Cc1ccc([C@@H](NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c2ccccc2)cc1 225593153 YASVYIFEBYIEGN-SANMLTNESA-N 485.049 5.409 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 225695335 DIBDDGQSBDTLDO-QKKBWIMNSA-N 487.830 6.051 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 225712576 GYKMSMYOQAEIPH-NTKDMRAZSA-N 493.475 6.183 0 40 JKAB COc1cc(N)cc(Br)c1NC(=O)c1ccc(-c2ccccc2Br)o1 227147526 QBKXBVJYCCLFJQ-UHFFFAOYSA-N 466.129 5.315 0 40 JKAB Nc1ccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)c(Br)c1 227148253 QTAGIOIQEMCXKU-XBXARRHUSA-N 452.135 6.250 0 40 JKAB CC1(C)CC(C(=O)N[C@@H](CCN2[C@H]3CC[C@H]2CC(Oc2nccs2)C3)c2ccccc2)C1 244975015 HXMFOTQTBNLUCL-FUDKSRODSA-N 453.652 5.201 0 40 JKAB COc1ccc(CN(Cc2ccc(C(C)C)cc2)C(=O)COc2ccc(C(C)C)cc2C(=O)O)cc1 257222131 DSBNWCXAXFVUMZ-UHFFFAOYSA-N 489.612 6.248 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3ccc4cnccc4c3)CC2)cc1NCc1ccncc1 257250641 JNKBYXWCVSMUET-HSZRJFAPSA-N 464.613 6.035 0 40 JKAB COc1ccc(CN(Cc2ccccc2Cl)C(=O)COc2c(Cl)cccc2C(=O)O)cc1 257255334 KHBRLNLKAXOVHQ-UHFFFAOYSA-N 474.340 5.308 0 40 JKAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc(-c5cccc(F)c5)no4)C3)o2)cc1 257290849 QEPJRPVRLOAMEB-IBGZPJMESA-N 461.493 5.088 0 40 JKAB Cc1nccn1Cc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1ccc3ccncc3c1)C2 257303101 SFTQNBFRZWOOAW-SVBPBHIXSA-N 450.586 5.414 0 40 JKAB CCCOc1ccc(CC(=O)O)cc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2cccc(Cl)c2)O1 257342931 ZQRGINATXUCDJN-ARNLJNQMSA-N 459.970 5.244 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(Cl)c(O)c(I)c3)N21 260777775 QPYSRKPVSHEWSD-RLCCDNCMSA-N 485.778 5.025 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)N3c4ccccc4S[C@H]4C=CC=C[C@H]43)c2)o1 408526348 AXPNMXNNRZPJBA-OFNKIYASSA-N 491.952 5.571 0 40 JKAB Cc1ccc(C(=O)NCCSCc2cccc(Cl)c2)cc1S(=O)(=O)Nc1ccccc1 408546431 SNNVFROFQFOSKL-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1NC(=O)c1cccc(Cl)c1 408553978 APCUWRVSXCMLSC-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB O=C1CS[C@H](c2cc(Br)ccc2OCc2ccccc2)N1c1ccc(Cl)cc1 408555726 IBVCZNCQGXFMAX-JOCHJYFZSA-N 474.807 6.460 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)cc1C 408559668 AUDXYIRYDYLBPL-UHFFFAOYSA-N 485.005 5.116 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3Cl)CC2)cc1Cl 408582102 BLCNHTFISPWXIV-UHFFFAOYSA-N 491.824 5.085 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)Cc2ccccc2)cc1Cl 408583742 JLYBVYITYBFHGC-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(COc2cccc3ccccc23)n1CC 408595733 MSRQBHHLRFRSNR-UHFFFAOYSA-N 460.603 5.632 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 408614714 GSMOPLZGCQAMKO-SFHVURJKSA-N 491.440 5.326 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 408625259 IRYMENHRAGTEMZ-GOSISDBHSA-N 491.440 5.326 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)Nc1ccc(Cl)cc1Cl 408669031 WSHOJACOODDLQM-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408696037 VKDILPLYOIHOHT-UHFFFAOYSA-N 487.774 6.546 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2ccc(C)cc2C)c1 408697301 IQCONPBVWIEYBG-UHFFFAOYSA-N 459.933 5.553 0 40 JKAB O=C(Nc1ccccc1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1 408699433 UFNMBDNPUOXAJF-UHFFFAOYSA-N 453.727 5.603 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 408730040 DOTSMDHRCFIQPW-VWEWBFCZSA-N 485.539 5.670 0 40 JKAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(F)cc1 408775242 FRSLDIDXRZANMX-BIWBSIMWSA-N 478.589 5.965 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S1 408801779 BNHRJVCYYHDAMB-UHFFFAOYSA-N 460.362 6.333 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 408841393 ISGZGXJCCMIBLH-MFOYZWKCSA-N 472.777 6.291 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccccc3Cl)C2=O)c1 408933677 JXWJFPLVGQPWSA-UCQKPKSFSA-N 492.984 5.902 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCc2ccccc2Cl)=N[C@H]1c1ccccc1 408992647 UOEXKACIQBBGBX-QHCPKHFHSA-N 463.002 6.248 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 409031133 GKBDNGLQAPLDCD-XKZIYDEJSA-N 469.393 6.177 0 40 JKAB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)c(Br)cc1OCc1ccccc1 409079543 KVOUAOZVVZDPDN-NDENLUEZSA-N 485.378 5.262 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(C)c2)c(C)c1 409102356 SFSPCPIFASFXFS-UHFFFAOYSA-N 477.033 6.552 0 40 JKAB CCCc1sc2nc(SCc3cccc(F)c3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409110139 SHAUKMWJWTVQQH-UHFFFAOYSA-N 452.620 6.756 0 40 JKAB O=C(COc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1)Nc1ccccc1 409128425 ORRXJZIZKATGJB-HKOYGPOVSA-N 472.566 5.373 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 409169676 YCRINGSXZKLDJW-MHZLTWQESA-N 473.403 7.668 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Cl)c3Cl)C2=O)cc1Cl 409176460 OCACLKCILMMERK-VIZOYTHASA-N 455.750 5.630 0 40 JKAB COc1cc(-c2nc3ccccc3s2)cc(I)c1OCc1ccccc1 409189062 CIGISMXNSBJVTO-UHFFFAOYSA-N 473.335 6.156 0 40 JKAB S=C1N2N=C(c3ccccc3)SC2=N[C@@H](c2ccc(Br)cc2)N1c1ccccc1 409331776 HRYCBZWQWVJQIR-LJQANCHMSA-N 479.428 6.019 0 40 JKAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 409352479 CRGNSUJDLRHKQJ-UHFFFAOYSA-N 486.682 5.472 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1SC)c1cc(C)cc(C)c1 409388863 FROVEIWSGOQPFS-UHFFFAOYSA-N 484.643 5.176 0 40 JKAB Cc1cc(OCC2(O)CCN(Cc3ccc(OCCCn4ccnc4C)cc3)CC2)cc(C)c1Cl 585273064 NFXVETLXOSFSNM-UHFFFAOYSA-N 498.067 5.337 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCn4ccnc4C(C)C)cc3)CC2)c(C)c1 585280678 RAMSKKKVTBVVSZ-PMERELPUSA-N 491.676 5.498 0 40 JKAB CCOc1ccccc1-c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643550765 IBVARSJMPCOYSX-UHFFFAOYSA-N 472.629 6.218 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)CCn2ccnc2C(C)C)Cc2ccccc21 643554272 OAHQPGBUKXZXFC-UHFFFAOYSA-N 480.697 6.159 0 40 JKAB CCN1CCCCCN(C(=O)c2cccc(F)c2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561253 YREHVHGULKXLAY-AREMUKBSSA-N 488.603 5.604 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)CCn1nnc2ccccc21 643581841 CTQVFENDOPUACZ-DEOSSOPVSA-N 483.616 5.269 0 40 JKAB CCN1CCCCCCCN(C(=O)C[C@@H]2CCCCO2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582831 BHJATTCEVCXYAM-RELGLDOUSA-N 484.681 5.591 0 40 JKAB O=C(Nc1ccc(C[C@H](C(=O)O)c2ccccc2)cc1)OCC1c2ccccc2-c2ccccc21 1535645764 KIJWEZMUDRHMPL-MHZLTWQESA-N 463.533 6.459 0 40 JKAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC2(CC1)CO[C@@H](Cc1cccc(Cl)c1)C2 2037846319 WTMHXZDTANEKOZ-QHCPKHFHSA-N 462.981 5.128 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)cc1 705399 XWABQCPUAFPDND-UHFFFAOYSA-N 496.013 6.135 0 40 JKAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCCCC1 714897 ZALCLGVEPQGHAO-DOTOQJQBSA-N 461.315 5.866 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccc(Br)cc1 800099 RLODQGXCQBKYDO-QGZVFWFLSA-N 489.357 5.596 0 40 JKAB CC(C)(COC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)CS[C@H]1c1ccc(Cl)cc1 823353 NAXZMVXCFYOIIU-SFHVURJKSA-N 473.809 6.248 0 40 JKAB Cc1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cc(Cl)cc(Cl)c4)cc3C2=O)c1C 952516 ZVJOPGTZENAIOY-UHFFFAOYSA-N 497.334 5.206 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)cc1OC 976601 ZMBJBXQLRYRGCJ-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1327069 VSSLLLWJMWCAQP-JOCHJYFZSA-N 467.013 5.317 0 40 JKAB COc1ccc2cc(CN(C(=O)c3sc4ccccc4c3Cl)C3CCCC3)c(=O)[nH]c2c1 1366623 KROFJUHOEUEREI-UHFFFAOYSA-N 466.990 5.990 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375179 OIOWFSFCNHEHRS-HHHXNRCGSA-N 496.615 5.121 0 40 JKAB COc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)c(OC)c1 1377275 CBTVXZRRWYYIBK-CYBMUJFWSA-N 469.632 5.442 0 40 JKAB Cc1cccc(Cn2cnc3c(NS(=O)(=O)c4ccc(Cl)cc4Cl)c(C)c(C)cc32)c1 1388545 WVEWKKTUKFUUQT-UHFFFAOYSA-N 474.413 6.117 0 40 JKAB Cc1cc(Oc2coc3cc(OCC(=O)OC4CCCCC4)ccc3c2=O)cc(C)c1Cl 1775177 KSJUPLKUNOVFHD-UHFFFAOYSA-N 456.922 6.110 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nnn(CC(=O)Nc4ccc(Oc5ccccc5)cc4)c(=O)c23)C1 1784942 ZCSVOBNAMCQVQC-KRWDZBQOSA-N 488.613 5.435 0 40 JKAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1ccc(Oc2ccccc2)cc1 1960942 RRDDXNQDLKJCEN-UHFFFAOYSA-N 463.489 6.270 0 40 JKAB biogenic Cc1c(OCc2ccccc2Br)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 2123527 LJERMUKCPZPLSX-UHFFFAOYSA-N 489.321 6.216 0 40 JKAB biogenic COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1 2197719 CICJZEJMHWOHED-UHFFFAOYSA-N 480.977 5.239 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1F 2242361 JJUWIRPDDRYZFX-UHFFFAOYSA-N 476.961 5.582 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 2424128 QUWYQIOAVNOKHC-FQEVSTJZSA-N 481.961 5.255 0 40 JKAB O=C(CCc1ccccc1)Nc1nc2n(n1)[C@H](c1ccccc1Cl)C[C@H](c1ccc(Cl)cc1)N2 2431545 FSGQZQYDFZPKCU-PKTZIBPZSA-N 492.410 6.303 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CSc1nc3cc(Cl)ccc3o1)CC2 2618807 KIVISZDQFRLCBO-VWLOTQADSA-N 495.000 5.765 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(Cl)cc1Cl 2662916 XJOKBIYRTGJHPA-IYBDPMFKSA-N 469.434 5.327 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2cn(Cc3ccccc3F)c3ccc(F)cc3c2=O)cc1 2694415 PHNGPGWNHODPEW-UHFFFAOYSA-N 453.510 5.284 0 40 JKAB CCOc1ccc([C@@H]2C[C@@H](c3cc(Br)ccc3F)n3ncnc3N2)cc1Cl 2918239 SQOISYUZZVNIAO-IRXDYDNUSA-N 451.727 5.378 0 40 JKAB CCCC[C@H](SC1=Nc2ccccc2C2=N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12)C(=O)OCC 2964357 YETBETOJHISHPO-PKTZIBPZSA-N 488.613 5.224 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4)cc3N2)cc1 3010945 DEUFHRABMJAOHA-AEFFLSMTSA-N 450.848 5.458 0 40 JKAB CCn1c(CSCc2c(Cl)cccc2Cl)nnc1SCc1c(Cl)cccc1Cl 3134830 BKBMTSFEBOGUIW-UHFFFAOYSA-N 493.312 7.637 0 40 JKAB Cc1ccc(SC(Sc2ccc(C)cc2)(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1 3202288 GMKOCKQXYNQFKW-UHFFFAOYSA-N 468.643 7.650 0 40 JKAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)C1 3266783 XWPOVBIXLFBHRR-KWMCUTETSA-N 477.004 6.139 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(C)c1 3283861 ZAQJWAVOFZQEFK-UHFFFAOYSA-N 495.652 6.580 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1nnc(-c2ccccc2)o1 3285162 FXYBLNBKISFPJN-UHFFFAOYSA-N 451.511 5.231 0 40 JKAB Cc1ccc(C)c(-n2c(SC[C@@H]3CCCCO3)nc3cc(-c4ccccc4)sc3c2=O)c1 3294239 IZEKBRBKYIDOMW-FQEVSTJZSA-N 462.640 6.392 0 40 JKAB Cc1cccc(Oc2ccccc2NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)c1 3336807 JYPQCRGOWLQUDP-AREMUKBSSA-N 450.538 6.287 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3336921 YMNGERFMJIPIKY-UHFFFAOYSA-N 489.450 5.005 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccccc2)c2nc3c(C)c(C)ccc3s2)cc1 3339591 IHIGFUXUWKLGQU-UHFFFAOYSA-N 460.599 6.314 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)COC(=O)C3CCC(C(C)(C)C)CC3)sc3c2CCCC3)cc1 3346113 VFGVYPISIODKCP-UHFFFAOYSA-N 495.685 6.501 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2ncc(C(F)(F)F)cc2Cl)cs1 3347714 OVMGWIHACGDHGO-UHFFFAOYSA-N 457.930 5.992 0 40 JKAB O=C(CSc1ccc(F)cc1)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 3388536 DOMZAUUTCSFHAU-UHFFFAOYSA-N 469.006 6.928 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 3404061 WQIPNSAWUXGWGC-QGZVFWFLSA-N 456.652 5.473 0 40 JKAB COc1cc(/C=C/C(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)ccc1OC(F)F 3419909 CJHMGBZFMPLQMX-GVODCENMSA-N 486.442 5.800 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3cc(C)c(C)cc3C)nc3sc(C)c(C)c3c2=O)c1 3443302 SOMDBYDCSJPYGZ-UHFFFAOYSA-N 462.640 6.273 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O 3482578 RCXYJZTYJUOBKJ-UHFFFAOYSA-N 464.978 5.288 0 40 JKAB Cc1cc(-n2c(C)cc(C(=O)CSc3nc4ccccc4c(=O)n3Cc3ccccc3)c2C)no1 3491054 XWPYFVCLDFILEK-UHFFFAOYSA-N 484.581 5.124 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H](c2ccccc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 3625471 NGCZRKUQXGQHAZ-HHHXNRCGSA-N 472.610 6.416 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)n1c2c(c3ccccc31)CCCC2 3670773 LFMDUDPIQLCSSD-UHFFFAOYSA-N 478.621 6.124 0 40 JKAB NC(=O)/C(=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)NC(=O)c1ccccc1 5104250 JDHUAPIJAWWZQV-NLRVBDNBSA-N 478.548 5.101 0 40 JKAB O=C(CC(=O)N1N=C(n2ccc3ccccc32)C[C@@H]1c1ccccc1)Nc1cccc(Cl)c1 5722715 ASGUZCKJRODRPP-HSZRJFAPSA-N 456.933 5.459 0 40 JKAB CCOc1ccccc1NC(=S)N(CCCN(CC)CC)Cc1cc2cc(CC)ccc2[nH]c1=O 6135038 UHMMZPBOKNOQKV-UHFFFAOYSA-N 494.705 5.420 0 40 JKAB O=S(=O)(N[C@@H]1CCCC[C@H]1Sc1nc2ccccc2n1-c1ccccc1)c1ccc(Cl)cc1 6135135 CWWJXURXCHTOOA-ISKFKSNPSA-N 498.073 6.061 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(OC)cc1 6135398 TUOVQYDYVCHMGN-UHFFFAOYSA-N 486.641 5.722 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1 6300649 FOPRYLGCFXGOLF-VWLOTQADSA-N 474.653 5.382 0 40 JKAB CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2I)c1 8452565 BLYSSDDISZBPQG-UHFFFAOYSA-N 486.309 5.195 0 40 JKAB Cc1cccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)c1 8606520 ZOXFSPATRDDCOE-XMMPIXPASA-N 467.613 6.341 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12 8609223 IIAHHKXNTNMNEF-QFIPXVFZSA-N 489.000 5.222 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1cc(Br)ccc1Cl 8900356 ONUPVFYVFMFDIO-UHFFFAOYSA-N 483.797 6.521 0 40 JKAB CSc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1 8916443 WWQJNBCUNVXGNQ-JOCHJYFZSA-N 465.933 6.053 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)ccc21 9063807 HYDJYFJQPKUHJK-UHFFFAOYSA-N 491.613 5.250 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)cc1 9064888 AVJWOYNBRZNELT-UHFFFAOYSA-N 451.935 5.543 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3n2)cc1 9226570 KEUHXBZAEROHNT-UHFFFAOYSA-N 497.426 6.704 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 9237967 MRZRUISVNYGDAP-LEWJYISDSA-N 495.967 5.144 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)[C@@H](c1ccccc1Cl)C[C@H](c1ccccc1)N2 9281811 CMKLQKHSFGONCO-SPARBRMESA-N 473.939 5.869 0 40 JKAB COc1ccc(Cn2c(NS(=O)(=O)c3ccc(Cl)cc3)cc3nc4ccccc4nc32)cc1 9282564 SEKGFDCYIJSWRB-UHFFFAOYSA-N 478.961 5.096 0 40 JKAB Cn1c(SCC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc2ccccc2c1=O 9283178 BBSMBDZZUHVWJX-UHFFFAOYSA-N 477.398 5.095 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2CC)cc1 9305157 QGOPLTUFZCDCMX-OAHLLOKOSA-N 474.424 5.738 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)cc(Cl)c3)s2)c(C)c1 9365250 XFTAVNHBYSUZDQ-UHFFFAOYSA-N 467.403 5.445 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccccc3)c(Cl)nc2c1 9444491 AJXAHUOZEIEQRZ-VWLOTQADSA-N 455.945 6.197 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc(NC(=O)c3ccco3)cc2)cc1 9492114 KNHXTEWNJJQZLT-AREMUKBSSA-N 495.535 5.297 0 40 JKAB Cc1sc2nc(S[C@H](C)c3nnc(-c4ccccc4)o3)n(Cc3ccccc3)c(=O)c2c1C 9595556 LJFSQVKCYZCRTL-QGZVFWFLSA-N 474.611 6.026 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)ccc1OCc1cccc(C)c1 9762096 RKAVUWQJYDNKIS-MTJSOVHGSA-N 478.342 5.690 0 40 JKAB O=C(N[C@@H](CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccccc1)c1ccccc1Cl 9764425 SGUADKNPGNIMGF-VWLOTQADSA-N 490.003 5.079 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc(F)cc2)c(C)c1 9834490 WHGVTTMGRVLCNT-UHFFFAOYSA-N 487.556 5.678 0 40 JKAB CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 9849408 MIQGIJHHIYGFKT-UHFFFAOYSA-N 470.657 6.307 0 40 JKAB CCc1ccc(S(=O)(=O)c2cn(Cc3cc(C)ccc3C)c3cc(OC)c(OC)cc3c2=O)cc1 9859122 LJTNMINVVOOZTL-UHFFFAOYSA-N 491.609 5.079 0 40 JKAB COc1cccc(NCc2nnc(SCc3cc(-c4ccco4)on3)n2C2CCCCC2)c1 9909293 OQAMVRICASXWMU-UHFFFAOYSA-N 465.579 5.944 0 40 JKAB CCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(=O)c3cccc(C)c3)n2)cc1 9948660 NVGXOLPKEGBGJP-UHFFFAOYSA-N 485.588 5.297 0 40 JKAB CC(C)c1nn2c3c(nnc2c1-c1ccc(Br)cc1)C(=O)C[C@H](c1ccccc1O)C3 10156965 KGZYGRSIBGGBHH-OAHLLOKOSA-N 477.362 5.296 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300597 PQTMCGKQVGUTFV-UHFFFAOYSA-N 490.984 5.193 0 40 JKAB C[C@H]1CN(C(=O)Cn2cc(SCc3cccc(C(F)(F)F)c3)c3ccccc32)C[C@H](C)O1 10458984 UDHKOPWANZGUIR-IRXDYDNUSA-N 462.537 5.588 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 11331841 LYCXVERNFPVOKI-UHFFFAOYSA-N 494.400 5.004 0 40 JKAB Cc1ccsc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 12478066 FYUSTJYNSUDKEI-QHCPKHFHSA-N 470.635 6.023 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCCc2c[nH]c3ccccc23)ccc1C 12541686 KYBPREGNIZQNGS-UHFFFAOYSA-N 477.586 5.247 0 40 JKAB CCOc1ccc(-n2c(SC[C@H]3CCC(=O)N3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 12557503 ZMWYWDVGRFTMJO-LJQANCHMSA-N 450.608 5.001 0 40 JKAB C[C@H](SCC(=O)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1)c1nc2ccccc2[nH]1 12560065 YNBQGANATYCDFA-ZDUSSCGKSA-N 463.588 5.004 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 12600123 CDVYMMIJBQDJLL-MHZLTWQESA-N 465.553 5.216 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)c2)cc1 12639228 BOIPVSBIGXPRRA-UHFFFAOYSA-N 499.588 5.527 0 40 JKAB Cc1nn(-c2ccccn2)c2c1[C@H](c1ccccc1OC(F)F)N1C=C(Cl)C=C(Cl)C1=N2 12659836 YMACNCBOOLCTDA-IBGZPJMESA-N 474.298 5.829 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12)Nc1cccc(C(F)(F)F)c1 12716328 IONXKFWSOGUAFM-UHFFFAOYSA-N 475.442 6.325 0 40 JKAB COc1cc(OC)c(N2C[C@H](C(=O)Nc3ccccc3-c3ccccc3)CC2=O)cc1Cl 12777544 SCNNULSWSONUNM-QGZVFWFLSA-N 450.922 5.016 0 40 JKAB CCC(=O)N(c1nnc(S[C@@H](C)C(=O)N(CC)c2cccc3ccccc23)s1)C1CC1 12791304 NLKHICRAVCPVTN-HNNXBMFYSA-N 454.621 5.130 0 40 JKAB c1ccc(-c2csc3nc(CN4CCCCC4)nc(Sc4nnc(-c5cccnc5)o4)c23)cc1 12863578 SLRBNDAPJXPERM-UHFFFAOYSA-N 486.626 5.940 0 40 JKAB COc1cccc(CN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C(C)C)cc2)c1 13026705 WZPSIZAWQPZZTQ-MHZLTWQESA-N 474.601 5.854 0 40 JKAB CCC(CC)n1c(COc2ccccc2Cl)nnc1SCc1cn2cc(C)ccc2n1 13038981 BBYHDGVGVFKNSK-UHFFFAOYSA-N 456.015 6.120 0 40 JKAB COCCn1c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nnc1-c1ccc(Cl)cc1 13112346 CWJMGEBHFIJAEU-UHFFFAOYSA-N 486.947 5.201 0 40 JKAB CCCCn1c(SCc2csc(N(C(C)=O)c3ccccc3)n2)nc2ccccc2c1=O 13112777 VBQZIRGCXLPLEN-UHFFFAOYSA-N 464.616 5.630 0 40 JKAB O=C1/C(=C\c2ccco2)N=C(SCc2cccc3ccccc23)N1c1ccc(OC(F)F)cc1 13129054 FBKKXMPRPPZAJH-HZHRSRAPSA-N 476.504 6.711 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1C(=O)O[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13129128 CBVWZFQDIYELFA-CQSZACIVSA-N 465.859 5.345 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](c2ccccc2)N2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1 13164991 GCSBJPSHHJMYJB-HHHXNRCGSA-N 489.575 5.479 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)c1cccs1 13497328 VJTXETMCXQAQHG-QFIPXVFZSA-N 456.608 5.781 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 13498228 YTKIKLNUFHYRDC-SANMLTNESA-N 464.606 5.567 0 40 JKAB CCCCc1nc2cc(NC(=O)NCc3ccccc3)c(C)nc2n1Cc1cccc(Cl)c1 13502032 AFJNXIVYHWSQEM-UHFFFAOYSA-N 461.997 6.106 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc3ccccc3c2)nc1-c1ccccc1OC 13566999 YTTIQBQXFTWOGJ-UHFFFAOYSA-N 493.588 6.351 0 40 JKAB O=C(Nc1ccc(Br)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 13590183 ANFMYGZWESLOSE-HMAPJEAMSA-N 460.331 5.340 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCC(c5nc6ccccc6[nH]5)CC4)c(C)c3cc2c1C 13687166 RTZLMRSZDHPZDT-UHFFFAOYSA-N 497.595 5.988 0 40 JKAB CCCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(C)cc2)n(C)c2ccccc12 13945666 IFWRUVJNMUELEG-GDLZYMKVSA-N 465.597 5.615 0 40 JKAB Cc1ccc(Cn2nc(-c3ccc(C)c(C)c3)c(Br)c2-c2ccc(C)c(C)c2)cc1 13960695 RTCCNZNRVMYHSX-UHFFFAOYSA-N 459.431 7.570 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2Cl)CC1 14273456 AVSIPEPPOIWDCE-MDWZMJQESA-N 454.014 5.564 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 14274011 MSQHRKFGIPJUBQ-JLHYYAGUSA-N 475.957 5.865 0 40 JKAB COc1ccc(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)cc1Cl 14274812 ZZVYRNGTANVKNC-UHFFFAOYSA-N 479.783 5.400 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1nc2c(Cl)c(Cl)ccc2s1 14278117 IFYROJFZQBBQKD-FPYGCLRLSA-N 484.191 7.822 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4ccccc4c4nc(C)nn34)cs2)cc1OC 14803856 UBYGZRVWWGXOFO-UHFFFAOYSA-N 463.588 5.409 0 40 JKAB CC1(C)c2ccccc2N2CC(=O)N(Cc3ccccc3)[C@@]21/C=C/c1ccc(Cl)cc1Cl 15222446 ZVXCYRYXXOSURT-BTUVCSFDSA-N 463.408 6.543 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccncc1 15227675 WJVAETBQKQFVDS-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)Nc1nccs1 15669767 DTOUQLUMUBZSNV-UHFFFAOYSA-N 460.993 5.389 0 40 JKAB COc1ccc(C(=O)Nc2ccc3c(C)c(C(=O)c4ccc(OC)c(OC)c4)oc3c2)cc1OC 15729421 NFXCIVWIEDSPKL-UHFFFAOYSA-N 475.497 5.259 0 40 JKAB biogenic O=C(COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)Nc1ccc(OC(F)F)cc1 15913622 PQJRYYZKNMVFAE-LJQDGHHOSA-N 455.501 5.308 0 40 JKAB CC[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc(Br)c(O)c(Br)c2)N3)C1 15945419 NQZWQEZWWZMJIX-PWJLMRLQSA-N 486.229 5.923 0 40 JKAB O=C(CCCSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)c1ccccc1 15982316 YFGLHJQLNNERQY-UHFFFAOYSA-N 454.517 6.859 0 40 JKAB CCOc1cc(CNCCc2ccccc2F)cc(Br)c1OCc1ccc(Cl)cc1 16688445 KZRTZFMQBPAFML-UHFFFAOYSA-N 492.816 6.552 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3ccccc3Cl)no2)n1-c1ccc(F)cc1 16843046 KLZYGRVXOCRYIV-UHFFFAOYSA-N 470.938 5.582 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1CNc1ccc2c(c1)oc1ccccc12 18068324 MNOKDCHBALCHLT-FZDFQQAASA-N 470.528 5.848 0 40 JKAB Cc1ccc(N2CCN(C[C@@H](O)COc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)cc1Cl 19879590 ZCXOWBCLEBDKDJ-XMMPIXPASA-N 499.438 5.095 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(OC)c(COc2ccc(Br)cc2)c1 20112902 XWXIBZTZTSLCSL-VWLOTQADSA-N 493.401 5.762 0 40 JKAB biogenic O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 20239928 IGMHCKKDZCYTOM-UHFFFAOYSA-N 467.440 6.378 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 20456037 WCGRHKBWRKWHMK-XMMPIXPASA-N 469.006 5.114 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Br)cc2)n2c(nc3ccccc32)N1 20512728 OCVAAFWOEBAFDL-QFIPXVFZSA-N 459.347 5.726 0 40 JKAB COc1ccc(CCN2COc3c(cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C)C2)cc1OC 20610268 TXVBYUHVPHHRLU-UHFFFAOYSA-N 485.580 5.412 0 40 JKAB biogenic COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1cccc(I)c1 21580290 OPAAEMMKXXPJLK-UHFFFAOYSA-N 469.282 5.095 0 40 JKAB COc1ccc(C)cc1N(CC(=O)N[C@@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 22431750 ZYZUZXUHMYWTMH-VWLOTQADSA-N 494.657 5.411 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc3ccccc3c2)cc(-c2nc3ccccc3s2)c1O 22705846 HUOBMNBYIBLFGH-UHFFFAOYSA-N 469.591 6.257 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)COc4cccc(C)c4)cc3n2)cc1 22745707 CEKMVDBSFVIPMP-UHFFFAOYSA-N 487.629 5.272 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cc(Cl)ccc2OC)cc1 22751155 AYZQDBNEIPJWKB-UHFFFAOYSA-N 492.786 6.679 0 40 JKAB Oc1c([C@H](c2ccccc2Cl)N2CCc3ccccc3C2)sc2nc(-c3ccco3)nn12 22851885 YMSUQRMDVLJSRI-FQEVSTJZSA-N 462.962 5.558 0 40 JKAB CCN(Cc1ccc(OC)c(F)c1)C(=O)CSc1nnc(SCc2ccc(OC)cc2)s1 23263076 VOJKHEAFOOXHSO-UHFFFAOYSA-N 493.651 5.128 0 40 JKAB COc1ccccc1C(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F 23888943 MSMMKRHTBQDXIC-UHFFFAOYSA-N 490.551 5.256 0 40 JKAB CCOc1ccc([C@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)c2c[nH]c3ccccc23)cc1OC 27663772 NNHJPFNEKNFHNS-QSDXXPENSA-N 472.629 6.040 0 40 JKAB COc1ccccc1N(Cc1nc2n(n1)CCCCC2)C(=O)Nc1ccc(Cl)c(Cl)c1 28527828 FVPZNVKSLXXQBX-UHFFFAOYSA-N 460.365 5.559 0 40 JKAB COc1ccc(Cl)cc1N(Cc1nc2n(n1)CCCCC2)C(=O)Nc1ccc(Cl)cc1 28527884 AIQYMMRHYYSKHA-UHFFFAOYSA-N 460.365 5.559 0 40 JKAB Cc1cc(C)cc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1 32114998 JGPJQHDVKPSYHI-UHFFFAOYSA-N 487.581 5.502 0 40 JKAB CCOc1ccc(-c2nc(-c3cccc(NC(=O)c4ccccc4C(=O)O)c3)no2)cc1OCC 32610327 HWNRDUACFNCOMN-UHFFFAOYSA-N 473.485 5.152 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cccc3c2O[C@@H](C)[C@H]3C)cs1 32829468 CQISTQPMWIWZPY-CABCVRRESA-N 452.532 5.078 0 40 JKAB COc1c(I)cc(C(=O)Nc2ccc(Cl)cc2)cc1OCc1ccccc1 33563629 JUJGMHJZNZBIIZ-UHFFFAOYSA-N 493.728 5.785 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccc(-c3ccccc3)cc1)CN(Cc1ccccc1)C2 33611706 BCPXWDUCDZARMO-DIBXZPPDSA-N 482.583 7.156 0 40 JKAB CCC(=O)Nc1cccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 35085111 LQGFDPPVVOTKSM-UHFFFAOYSA-N 452.388 5.683 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(Cl)cc2/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 35104172 USSLUGVMNVXYOD-FDAWAROLSA-N 493.950 6.127 0 40 JKAB Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNc1ccc(C(C)C)cc1 36640160 HYVSOTHYJVDNSW-GDLZYMKVSA-N 474.648 7.880 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cnc2c1-c1ccccc1 38829721 ZYLQHGGQAITHEU-UHFFFAOYSA-N 474.870 5.776 0 40 JKAB CCCCOc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4ccc(SC)cc4)no3)ccn2n1 44166504 AGADJZAZVDQBEP-UHFFFAOYSA-N 487.585 5.162 0 40 JKAB COc1ccccc1N(CC(=O)N[C@@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 44849735 ZTFDUNQZWIWEEO-DEOSSOPVSA-N 480.630 5.103 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)Cc1csc(-c2cccc(F)c2)n1 48251211 SUPAKZWDHBJFRB-UHFFFAOYSA-N 483.012 5.665 0 40 JKAB C[C@H](NC(=O)C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1)c1ccc(F)cc1 49006498 ZAUJWKGEWFCYKS-SFHVURJKSA-N 471.536 5.032 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)NCCC3=CCCCC3)nc3ccsc3c2=O)cc1C 57426331 TXNUPNHOBMBKMT-UHFFFAOYSA-N 467.660 5.222 0 40 JKAB CC1=CC(C)(C)N(S(=O)(=O)Cc2ccccc2)c2ccc(OS(=O)(=O)Cc3ccccc3)cc21 59428110 DXBYVHAATYLANJ-UHFFFAOYSA-N 497.638 5.127 0 40 JKAB CCOc1cc(Br)c(CC(=O)Nc2cccc(COC(C)C)c2)cc1OCC 60091937 ADCQIJJZAVUXLR-UHFFFAOYSA-N 450.373 5.353 0 40 JKAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1nc3c(s1)CCCCC3)C(=O)OC2 62001498 JYRKBSADYAJWGQ-NTEUORMPSA-N 470.591 5.013 0 40 JKAB biogenic CCCCN1C(=O)CC[C@@H](C(=O)NCCc2coc(-c3ccc(C)cc3)n2)[C@H]1c1ccccc1OC 62592039 LKULKLABFHRENZ-SHQCIBLASA-N 489.616 5.097 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccsc3c2=O)c1 67216931 FSTTYGCFSDWYMQ-UHFFFAOYSA-N 463.628 5.918 0 40 JKAB O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12 67899029 IVXIIUBNWPFNTQ-FICKONGGSA-N 494.551 5.006 0 40 JKAB biogenic,in-vitro COc1ccc(Br)c(C(=O)Nc2cc(C(F)(F)F)ccc2-n2nc(C)cc2C)c1 69646610 BASQMGVONUUFEB-UHFFFAOYSA-N 468.273 5.531 0 40 JKAB COc1ccc2nc(Cl)c([C@H]3CC(c4ccccc4C)=NN3C(=O)c3ccccc3F)cc2c1 71924238 QPKZORSOCGZXDM-RUZDIDTESA-N 473.935 6.336 0 40 JKAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)c(OC)c1 95909135 YCKZIYVRIPZFNG-ZRBLBEILSA-N 499.350 5.062 0 40 JKAB COc1cc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)c(OC)cc1Br 96305707 UVAPTNGXVNSNGO-UHFFFAOYSA-N 493.162 5.089 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C[C@@H]4C[C@@H]3c3ccccc3)cc2)cc1 100394349 KYYXOERTNPUFPG-XLWYRUSESA-N 450.538 5.177 0 40 JKAB C[C@H](C(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 102676434 HYBFQIXAQRMZGS-WQKYYSFTSA-N 458.602 5.072 0 40 JKAB O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1 102704081 MPCYRNRFSSRROT-PWRODBHTSA-N 483.749 5.154 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 106681385 XYYUFAACRNSSTP-HAHDFKILSA-N 495.578 5.008 0 40 JKAB COc1ccccc1NC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)Nc2c(-c3ccccc3)cnn2[C@@]1(C)O 106937452 LIBCMICVEXWUNV-XFAFFCHDSA-N 488.975 5.299 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NCC(C)C 222752152 HFOJRYVSZXLHFS-HHHXNRCGSA-N 460.593 5.089 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2cc(C)cc(C)c2)cc1 222834477 XULQIBKSBYDLRU-UHFFFAOYSA-N 472.610 5.277 0 40 JKAB COCc1nn2c(ncc3c(=O)n([C@@H]4CCC[C@H](C)[C@@H]4C)ccc32)c1-c1ccc(Cl)cc1 223063342 YMBRWFYKKFJGLL-CKJXQJPGSA-N 450.970 5.508 0 40 JKAB O=C(NCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223209486 WKWCGSGSRSWPCE-PMERELPUSA-N 494.610 5.715 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 223317346 COTQNIRDBWHPEQ-JOCHJYFZSA-N 477.070 5.304 0 40 JKAB CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223472432 ZZUWKDQYPPKFBU-HSZRJFAPSA-N 459.348 5.539 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 223631118 IENMFWPVVRJKNM-NRFANRHFSA-N 463.043 5.163 0 40 JKAB Cc1ccc(C(=O)NCCOc2ccccc2C(C)C)cc1S(=O)(=O)Nc1cccc(C)c1C 223767397 TUGQWQBONDBBKV-UHFFFAOYSA-N 480.630 5.345 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 223903306 XQDUGLBFQRATDS-MRXNPFEDSA-N 465.446 5.562 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(CC)cc1 223937133 CWPMSKQWZUIDGI-XMMPIXPASA-N 477.476 6.212 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)c(C)[nH]1 224118871 SRBRIUGJRRLIJD-FLCRCLQTSA-N 494.108 6.339 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1c1ccccc1 224182861 HPNZZRRTEUAICH-GOTSBHOMSA-N 466.393 6.826 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccc(-c2ccccc2)cc1 224221825 CIROUTQPQFKMJG-UHFFFAOYSA-N 496.582 6.043 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 224276810 RTFKXJQNSXSBGT-LJQANCHMSA-N 459.030 5.206 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1cccc2ccccc12 224301448 MTFBJYZVALKFQD-UHFFFAOYSA-N 462.343 6.442 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccccc1 224366428 DHEKWHGTIBPANX-UHFFFAOYSA-N 450.966 5.280 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224416444 FWTUXLZIAWFINC-GOSISDBHSA-N 463.449 5.678 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 224440247 UVDHOVDGSRVNIS-FQEVSTJZSA-N 453.435 5.419 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Br)s2)N1c1ccc(Br)cc1 224484410 JKUGPYMYCAIOLG-SJORKVTESA-N 495.265 5.845 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1cc(C)cc(C)c1C 224610059 QXWFSAQDOMRRBV-UHFFFAOYSA-N 492.830 7.802 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)cc1 224613556 DZIRCTZOPFXCLL-LOSJGSFVSA-N 456.571 5.154 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 224668512 LJPVUEWZBMCIKA-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)c(OC)c1 224795079 HSMFXJVZZBBWBV-MOPGFXCFSA-N 476.421 5.100 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224801666 UBOMEWJRNKZQFV-UHFFFAOYSA-N 490.984 5.405 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 224866058 PJGVVIBVEYWMHR-QHCPKHFHSA-N 463.449 5.814 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 225024675 QKGFRZANRSKJAH-RUZDIDTESA-N 471.041 5.755 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225052568 COKOZEXJWQGVDT-VSGBNLITSA-N 497.668 5.746 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 225099990 HYSYYSXJUMEUPM-SANMLTNESA-N 466.691 5.793 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1C 225164627 UPDSRBLVTNRDJF-SVBPBHIXSA-N 481.625 5.706 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 225195812 RIAQIOYEKOHIBA-OAQYLSRUSA-N 467.462 5.809 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225243197 RRTWUYFWIMZTHH-DEOSSOPVSA-N 457.058 5.904 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 225281929 NRAHXABLWWGLGP-OAQYLSRUSA-N 467.462 5.728 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 225451619 XIKBPCJDPWIYSE-MUUNZHRXSA-N 491.075 6.137 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225579910 GUXPEKBEULESBP-GJZUVCINSA-N 499.655 5.611 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 225646077 CTTXFANYTXLUIH-OAHLLOKOSA-N 471.425 5.308 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225691166 FDHNUQBDLOOQAL-CLOONOSVSA-N 491.503 6.772 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O 225820350 NSJGYCJXFBJXRP-UHFFFAOYSA-N 476.520 5.541 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Sc3ccccc3)CC2)c1 225926679 DIWQHTCXGDCQPM-UHFFFAOYSA-N 480.655 5.494 0 40 JKAB C[C@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225934648 IEVJMOHAGZMQFC-KRWDZBQOSA-N 468.026 5.645 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225937411 DPUSLRHIJDKOBK-QZTJIDSGSA-N 473.090 5.089 0 40 JKAB Cc1cc(N2Cc3ccccc3C2=O)cc2nc(-c3cccc4c(Br)cccc34)oc12 226286155 PDXQUUUUYULPSS-UHFFFAOYSA-N 469.338 6.879 0 40 JKAB COC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2Br)c(Br)c1 226341339 BJRYYBQMHTXDTG-VOTSOKGWSA-N 460.549 5.630 0 40 JKAB Cc1cc(N)c(NC(=O)COc2c(C)cc(Br)cc2Br)cc1Cl 226359540 PJHLIQRQJUQLND-UHFFFAOYSA-N 462.569 5.082 0 40 JKAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2cccc(Cl)c2)C1)N1CCCCC1 257236605 HCYOVVZFUIBWQW-AREMUKBSSA-N 472.988 5.183 0 40 JKAB Cc1ccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)c(OCc2cccc(Cl)c2)c1 257276671 NURGOSYLTRLQGB-UHFFFAOYSA-N 494.794 5.109 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 408546845 WMUYRPRCAGIJQF-UHFFFAOYSA-N 458.967 5.327 0 40 JKAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 408547694 LLMPPYYLIHDHAN-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3C)ccc2Cl)c(C)c1 408548775 UYOVFPDSDUFOAC-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB O=C(COc1ccc(CNc2ccc(Br)cc2)cc1Cl)Nc1ccccc1F 408557551 OPLVBTRKJIVSSN-UHFFFAOYSA-N 463.734 5.871 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1NC(=O)c1ccc(Cl)cc1 408560878 QNJFKGXVYATHTE-UHFFFAOYSA-N 474.966 5.109 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl 408576207 VZUYGTRLVDCKRS-ACCUITESSA-N 491.399 8.182 0 40 JKAB O=C(O)/C(=C/c1cccc(OCc2ccccc2Cl)c1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408634430 RCPMKAFKIMRSDR-BKUYFWCQSA-N 498.391 6.575 0 40 JKAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)CC1=O 408638395 CBXASOQYPNISQX-INIZCTEOSA-N 455.341 6.086 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)c(C)c2)cc1C 408675294 UZUWZLWISIFUND-UHFFFAOYSA-N 492.519 5.449 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Br)cc2)n1 408699329 WIMUYLRGTGHRHB-UHFFFAOYSA-N 487.332 6.241 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)c(C)s2)cc1Br 408834081 SWEIZILPYQPLAK-UHFFFAOYSA-N 472.191 6.449 0 40 JKAB O=C1/C(=C\c2ccncc2)N=C(c2ccccc2Br)N1c1cccc(Br)c1 408842889 LQKRDIZQPFUKCE-XDHOZWIPSA-N 483.163 5.441 0 40 JKAB COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(C(C)(C)C)cc2)C1=O 408867696 LKOZNFBEDPVBSX-ODLFYWEKSA-N 492.519 5.687 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)cc1 408979665 NVRGBURHJXGQRO-HXUWFJFHSA-N 463.386 5.350 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)cc2Cl)c1 409089452 NTNZARMKCFUJJZ-UHFFFAOYSA-N 483.424 6.204 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Cl)c1OCc1cccc(C)c1 409130333 LKSARHFBTPZHNO-OEAKJJBVSA-N 486.033 6.853 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccccc2)cc1 409179977 RFXNZZPRPUGEAL-NDEPHWFRSA-N 452.506 6.055 0 40 JKAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 409226294 MSPRYTYOSHXXCP-KRWDZBQOSA-N 488.993 5.227 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc(Cl)c2O)C1=O)Nc1ccccc1Cl 409250896 ORDSLXFHTXSDBN-MKMNVTDBSA-N 457.722 5.027 0 40 JKAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 409342778 GTSAIPAEEBTODK-UHFFFAOYSA-N 497.709 5.374 0 40 JKAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 409363687 VLKAVJGWIHRFIG-UHFFFAOYSA-N 467.447 5.595 0 40 JKAB O=C(COc1ccc(CNc2ccc(Cl)cc2)cc1Br)Nc1ccccc1Cl 409374985 COALFCIYDJFCET-UHFFFAOYSA-N 480.189 6.386 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2C)c1 409411825 LRQZXMVNALNONQ-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB CC[C@@H](C)c1cccc2c1OC(C)(C)[C@H]1C[C@@H](C(=O)O)[C@H](COc3ccc(C(C)C)cc3)O[C@H]21 585265787 QBSDQBLVCUAKKT-JZVHUTMZSA-N 466.618 6.721 0 40 JKAB O=C(O)c1sc2ccc(Cl)cc2c1C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 585283247 CQHDXZAEGYPVQO-UHFFFAOYSA-N 478.013 7.425 0 40 JKAB Cc1nc(C)c(-c2csc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)n2)s1 643551874 NHHRIRZZRZDPFC-UHFFFAOYSA-N 489.544 7.010 0 40 JKAB Cc1noc2nc(C(C)C)cc(C(=O)N3CCCCCOc4ccccc4Oc4ncccc4C3)c12 643563285 ZKWDXFUCIMSYFN-UHFFFAOYSA-N 486.572 6.047 0 40 JKAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)C1=O 643564792 GGDYPACIVGHHNP-UHFFFAOYSA-N 469.025 5.216 0 40 JKAB CN(CCc1ccccc1)C(=O)CN1CCCC(C)(C)COc2ccccc2Oc2ncccc2C1 643575909 RWBSYUCMUORFGK-UHFFFAOYSA-N 487.644 5.576 0 40 JKAB CN1CCCCCCN(C(=O)COc2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582171 NNOZLAGUPJIWIN-RSXGOPAZSA-N 499.051 5.584 0 40 JKAB C[C@]12C[C@@H](c3ccc(F)cc3)N(Cc3cccc(OCc4ccccn4)c3)[C@H]1CCCCC(=O)N2 1848352708 FTYFUSUJWMFCLI-YCVJPRETSA-N 473.592 5.564 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2)c1 703969 MFQFLJAGSWLWHL-QFIPXVFZSA-N 476.326 5.310 0 40 JKAB CC1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(Cl)c4)cc(C(F)(F)F)n3n2)CC1 848469 FKRRQEYYRLPPSR-UHFFFAOYSA-N 457.283 5.594 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 879861 BJFYAADVLLYXRX-UHFFFAOYSA-N 473.598 5.335 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3cccc(Cl)c3)cc2c1 924144 MEFLWEZMKSBXDY-NRFANRHFSA-N 456.011 5.122 0 40 JKAB COc1ccc(C2=NCC(=O)N(CC(=O)c3cccc(Cl)c3)c3sc4c(c32)CCCC4)cc1 1329328 XBAIGTDKCREXIR-UHFFFAOYSA-N 479.001 5.356 0 40 JKAB COc1cc2cc(CN(Cc3cccs3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2cc1OC 1335701 GUZNUMSLPAKQOX-UHFFFAOYSA-N 483.977 5.495 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 1336148 CRUURGJSOJOHGF-DEOSSOPVSA-N 451.567 5.048 0 40 JKAB CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCN(c2cccc(Cl)c2)CC1 1341155 VZCMXRLOPYEHFB-UHFFFAOYSA-N 492.023 5.264 0 40 JKAB COc1ccc(CCN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)NCc2ccccc2)cc1OC 1371354 ZHBZCEWWVFAQTK-UHFFFAOYSA-N 499.611 5.117 0 40 JKAB Cc1c(CNC(=O)c2cccc(C(F)(F)F)c2)c(-n2cccc2)n(Cc2ccccc2)c1C 1398804 KNEOZKIOOGBULP-UHFFFAOYSA-N 451.492 5.893 0 40 JKAB CN(C(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)N(C)c1ccccc1)c1ccccc1 1714108 HKNKWBFRHSEOPL-RAWLKHAVSA-N 472.588 5.836 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OCc1ccc(Cl)cc1Cl 1800997 KIWAXHULVPCLDK-UHFFFAOYSA-N 483.347 6.679 0 40 JKAB biogenic Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3n2)cc1 2050888 VHFKTNKEFYGRJF-UKTHLTGXSA-N 489.362 6.948 0 40 JKAB O=C(NCCCNC(=O)C1c2ccccc2Oc2ccccc21)C1c2ccccc2Oc2ccccc21 2088191 LFGVVNBSQDENIG-UHFFFAOYSA-N 490.559 5.485 0 40 JKAB COc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Br 2119755 JRBYINONTSNFMZ-ZROIWOOFSA-N 469.154 5.461 0 40 JKAB CCc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nc3sc4c(c3c2=O)CCCC4)cc1 2143273 GPPQHEPOTZULJK-ROUUACIJSA-N 495.714 5.770 0 40 JKAB Clc1ccc(CSc2ncnc3c2cnn3-c2ccc(Br)cc2)c(Cl)c1 2194218 PRKBGDXPUBEHEV-UHFFFAOYSA-N 466.191 6.177 0 40 JKAB Cc1nc2sc3c(SCC(=O)Nc4ccc(Cl)cc4)ncnc3c2c2c1COC(C)(C)C2 2249699 RCSKWKJVIZWNQE-UHFFFAOYSA-N 485.034 5.783 0 40 JKAB Cc1ccc(-n2c(N)c(C(=O)NCc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1Cl 2249986 LVYYRJVMZMXDJG-UHFFFAOYSA-N 476.367 5.701 0 40 JKAB O=C(c1ccc(Cl)cc1)N1c2ccccc2N(C(=O)c2ccc(Cl)cc2)c2ccccc21 2286318 JFECSANKRUTSCF-UHFFFAOYSA-N 459.332 7.264 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1cccc(-c2cc3ccccc3oc2=O)c1 2421683 OZHQEASHWCVRDB-UHFFFAOYSA-N 492.918 7.174 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccccc1-c1ccccc1 2436408 CYRRSVJZPHLWBO-UHFFFAOYSA-N 497.023 6.986 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCN1c2ccccc2Sc2ccccc21 2617062 HICOAFSCVDZMGN-UHFFFAOYSA-N 464.543 5.122 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C[C@H](NC(=O)c3ccccc3Cl)c3ccccc3)ccc21 2626726 RGCOIBMAIRSOGD-SANMLTNESA-N 496.010 6.968 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1 2627106 IOCMFEBLMYHIKX-KMRXNPHXSA-N 498.689 5.834 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C)c(Cl)c2)c2ccccc23)cc1C 2693319 CXZSIWJRGGTJOF-UHFFFAOYSA-N 477.977 5.433 0 40 JKAB O=C(Oc1cc(-c2cccc(C(F)(F)F)c2)c2oc(=O)sc2c1)c1ccc(Br)cc1 3172068 ILAINXFFKCDODG-UHFFFAOYSA-N 495.272 6.522 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1 3367931 KWYYAPXXDBEHNR-UHFFFAOYSA-N 454.310 5.577 0 40 JKAB Cc1cc(=O)oc2cc(OCC(=O)Nc3nc(-c4cc(C)n(Cc5ccccc5)c4C)cs3)ccc12 3424628 AYJLJBGLJBFFOG-UHFFFAOYSA-N 499.592 5.709 0 40 JKAB CC(C)COc1ccc(C(NC(=O)/C=C/c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1 3666619 WTIFFFDRGRSSKG-IWGRKNQJSA-N 454.570 5.379 0 40 JKAB O=C(NC(NC(=O)c1ccccc1)c1ccc(OCc2cccc3ccccc23)cc1)c1ccccc1 3669302 UUZFRDCSZMCFQM-UHFFFAOYSA-N 486.571 6.277 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(Br)cc4)c3)oc2c1 3770751 KOIWGWDUVWKWCQ-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3)CC2)cc1 4122864 HTDVEMNDOVNKRI-GIDUJCDVSA-N 459.977 5.263 0 40 JKAB CC(=O)O[C@H]1CC[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@H]1C 5014952 NXKDUDYUASKXAY-IZMQFNQVSA-N 470.782 8.820 0 40 JKAB COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)OCc2ccccc2)cc1OC 5665488 LWRLPLLOWTZFBD-QHCPKHFHSA-N 477.557 5.200 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2c1 5949862 LMTVIBKNVPZSMM-SFHVURJKSA-N 485.653 7.433 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)c2c1 6844226 QEQLAMBYDMSDIU-UHFFFAOYSA-N 486.399 7.036 0 40 JKAB c1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2[C@H]3CCc4ccccc4C3=NN2c2ccccc2)cc1 8382967 NLAJOZTYARGQMC-IUDBTDONSA-N 466.588 7.067 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 8440201 GQNIAEXFCUCTRL-UHFFFAOYSA-N 490.747 5.812 0 40 JKAB CC(C)COP(=O)(OCC[C@@H](C)OP(=O)(OCC(C)C)OCC(C)C)OCC(C)C 8616490 TXHSKPOIYCONSU-HXUWFJFHSA-N 474.512 6.705 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)o1 8705412 PDUMADPHNDTNFG-GOSISDBHSA-N 468.922 5.354 0 40 JKAB Oc1cccc(-c2csc(N3N=C(c4ccc5ccccc5c4)C[C@@]3(O)C(F)(F)F)n2)c1 8711414 ULVYNMRUFPEWOM-JOCHJYFZSA-N 455.461 5.534 0 40 JKAB Cc1ccc2[nH]cc(CCNC(=O)/C(=C/c3cn(C)c4ccccc34)NC(=O)c3ccccc3)c2c1 8757742 XPJZQHPKHSEQDX-PKAZHMFMSA-N 476.580 5.098 0 40 JKAB Brc1cccc(-c2noc(CSc3nnc(C4CC4)n3Cc3ccccc3)n2)c1 8771837 IQVGISVAWCIBKX-UHFFFAOYSA-N 468.380 5.309 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cc(Cl)ccc1C 8832248 FJBCQSGXRLCKQP-GQCTYLIASA-N 459.565 5.834 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2cccc(C)c2)CC1=O 8871347 NCPGBBJRKRIOND-HSZRJFAPSA-N 483.612 6.123 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(-c4cccc(Br)c4)o3)cs2)c1 8943286 ZHGLLJQXYRWUHX-UHFFFAOYSA-N 460.378 5.924 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 9064726 NLSVCWMZQOFDJH-UHFFFAOYSA-N 453.951 5.036 0 40 JKAB Cc1cccc(C)c1NC(=O)CNC(=O)CSc1ncc(-c2ccccc2)n1-c1ccccc1 9126703 MKAFAEXDXQFYIH-UHFFFAOYSA-N 470.598 5.003 0 40 JKAB COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c1 9266248 SSEZSPJVVSTERA-LQGLAIQGSA-N 493.431 5.317 0 40 JKAB CC(C)(C)c1ccc(OC(=O)CCN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 9371811 PXMAJCOSUDSTHY-XQOSCOKLSA-N 479.576 5.172 0 40 JKAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1 9455198 ALYLNUNGFFTDFJ-UHFFFAOYSA-N 455.587 5.818 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1ccc2ccccc2c1 9724554 QMRONJGQEDKCAI-INIZCTEOSA-N 479.005 6.118 0 40 JKAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(C(C)C)cc1 9855911 SLUKZGJKHCIHRP-UHFFFAOYSA-N 466.581 5.865 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1cccc(C[S@@](C)=O)c1 10023867 QCJGHTLBTSXYBM-XIFFEERXSA-N 478.017 5.343 0 40 JKAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(=O)Nc1ccccc1-c1ccccc1 10036579 VUDIKTASHPRJDF-LJQANCHMSA-N 481.643 5.043 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cc(Cl)ccc4C)cc3C[C@H]2C)cc1 10326719 NCMDUOHBEDTVSM-QGZVFWFLSA-N 454.979 5.349 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(Cl)c4Cl)cc3C[C@H]2C)cc1 10326738 BNWZJWHWKKCMTQ-OAHLLOKOSA-N 475.397 5.694 0 40 JKAB C[C@@H]1C[C@@H](N(C(=O)CSc2ncccn2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 10383975 IUTZOKYSWFITEV-AUSIDOKSSA-N 484.581 5.375 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2nnc(C3CC3)[nH]2)c1C(=O)N1CCCCC1 11571517 FIDTZRVXERMUDZ-UHFFFAOYSA-N 481.647 5.076 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 11614252 LKUSWQAHJXLNQB-NRFANRHFSA-N 461.543 5.054 0 40 JKAB O=C(/C=C/c1ccco1)N(Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 11914956 WKKSNDVPFJZTLS-CDVVCGDMSA-N 480.369 5.076 0 40 JKAB COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCc3ccccc3)c3cccs3)n2)cc1 12176676 BHOHJJAOCUNYQO-HXUWFJFHSA-N 450.589 5.082 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)c(OC)c1OC 12196396 OIOJIFFFYFYUJF-UZUQRXQVSA-N 456.951 5.670 0 40 JKAB Cc1cccc(CCN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1 12477097 ZVSDKQSLPBAJNH-HHHXNRCGSA-N 475.658 5.256 0 40 JKAB CCOc1ccc2c(c1)C(c1ccc(OCC)c(OCC)c1)=NNC(c1ccc(C(C)(C)C)cc1)=N2 12485861 VEOITLIZZQLEMF-UHFFFAOYSA-N 485.628 6.614 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1 12494016 AEPSONVZCBYPPO-UHFFFAOYSA-N 464.978 5.392 0 40 JKAB C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nc(CC23CC4CC(CC(C4)C2)C3)cs1 12564135 BPNXGCQLZMTREW-BBXRDKHSSA-N 479.690 5.957 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c1C 12601448 FKLWJAYPWIMIKZ-KRWDZBQOSA-N 453.608 5.112 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cccs3)ccc2N2CCCCC2)cc1 13075066 RBKKJPYGSRZXBS-WYMLVPIESA-N 497.642 5.200 0 40 JKAB Cc1nc(Cc2nnc(SCC(=O)c3cc(C)n(Cc4ccc(F)cc4)c3C)o2)cs1 13114670 DIFASIRNTFOQPE-UHFFFAOYSA-N 456.568 5.006 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)c1cc2ccccc2o1 13119624 NGVVTQKKPZFZID-JXFKEZNVSA-N 497.020 5.493 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)NC(=O)NCc1ccccc1 13141936 ODOKRDFHIMEQNQ-UHFFFAOYSA-N 487.943 5.046 0 40 JKAB CCOc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(CC)cc1 13496703 DQGBNLDAFUVHOZ-HHHXNRCGSA-N 498.558 5.604 0 40 JKAB COc1cccc(CN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccc(OC)c2)c1 13497399 DFXWRRZRUFVHCI-AREMUKBSSA-N 492.641 5.598 0 40 JKAB CCOC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 13497662 OUOASWXFIZRPRF-DEOSSOPVSA-N 496.654 5.362 0 40 JKAB Cc1cccc2cc(CN(C3CCCC3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c12 13500606 RARIDUGYSZASEG-RUZDIDTESA-N 462.642 5.470 0 40 JKAB CC1(C)C[C@](CC(=O)NCC[C@H](c2ccc(F)cc2)c2ccco2)(c2ccc(Cl)cc2)CCO1 13513125 OGNVOVUYZHPJQL-YWEHKCAJSA-N 484.011 6.627 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccc(C)cc3C)cc2c1)S(=O)(=O)c1ccc(OC)cc1 13609866 KOLLPWAWMKOHKN-UHFFFAOYSA-N 494.638 5.994 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13677248 PQJYIGOYFOEBPU-CQSZACIVSA-N 475.825 5.136 0 40 JKAB Fc1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)c1 13777046 OULUOPGIIDVRTL-XXBNENTESA-N 467.294 5.559 0 40 JKAB CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1 13914861 POPUXOGLIVMOFO-NRFANRHFSA-N 495.428 5.327 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)cc1 14125265 GDBBWHXPOHRVQE-UHFFFAOYSA-N 477.615 5.071 0 40 JKAB CCc1oc2ccccc2c1CN(C)C(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1 14129603 BPBFYIVSFVZETE-BUHFOSPRSA-N 477.561 5.947 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 14135665 ASPCIICZIQEIGM-UHFFFAOYSA-N 455.461 5.135 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(C)cc3)ccc2Cl)cc1 14153731 OTTULJDVRFTUSS-UHFFFAOYSA-N 475.035 5.280 0 40 JKAB Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 14154184 QFEAHFAHIFJCLS-NTEUORMPSA-N 460.477 5.467 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)n2)cc1 14269845 KQRGGLNCTVODFM-UHFFFAOYSA-N 453.976 5.752 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(OCc2ccccc2)cc1 14275518 YQRUHSQWIJJLDO-UHFFFAOYSA-N 493.588 5.878 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)c1 14276083 NTDSXWLNKIQBMS-UHFFFAOYSA-N 483.977 5.126 0 40 JKAB COc1ccc2nc(Cl)c([C@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)cc2c1 16227771 RIZDMEBNQHDNCB-OAQYLSRUSA-N 467.934 5.030 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2oc3ccccc3c2C(=O)c2ccc(C)c(F)c2)n1 16742467 CFZYPEYYFVLCTI-UHFFFAOYSA-N 483.952 6.309 0 40 JKAB CCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 16750372 DFJFVAGSFQKEDS-HHHXNRCGSA-N 483.564 5.768 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(SCc4ccc(F)cc4)ncnc32)cc1Cl 16758045 RYUQNNVQEBVTAL-UHFFFAOYSA-N 459.977 7.481 0 40 JKAB Cc1ccccc1NC(=O)Cn1nc(CNc2ccc(Cl)c(Cl)c2)n(-c2ccccc2)c1=S 16769431 LMQLEPOKPYLFQO-UHFFFAOYSA-N 498.439 6.269 0 40 JKAB CCOc1cccc2c(C)nc(Nc3nc(CSc4ccc(Cl)cc4)cc(=O)[nH]3)nc12 17879159 LOSNZIGZMKZXIN-UHFFFAOYSA-N 453.955 5.110 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1)Nc1cccc(C(F)(F)F)c1 20380265 DNRBCHVPBVRYFF-UHFFFAOYSA-N 499.470 5.534 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 20455340 AZDIKQDERUCRDR-UHFFFAOYSA-N 497.831 5.501 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1)c1ccccc1 20460828 YABPXYWQEHMASY-RUZDIDTESA-N 450.604 5.151 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)c5ccc(Cl)cc5)cc4s3)cc(=O)n2o1 20583367 IGATVBSQSGOGPR-UHFFFAOYSA-N 482.974 5.404 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1 20610857 IMILCSLPVSGPRM-HNNXBMFYSA-N 450.926 5.512 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1 20634764 QMKFSUXIMKEVHY-XMMPIXPASA-N 470.525 5.308 0 40 JKAB C[C@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)Nc1cccc(Cl)c1Cl 22374845 PLIAAIVHEIEQQO-LBPRGKRZSA-N 450.347 5.246 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430742 GETTWCXMIOHGRY-SANMLTNESA-N 464.631 5.581 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(F)cc4Cl)ccc3Cl)nc2c1 22710119 KSIZVUIMQJXWCT-UHFFFAOYSA-N 474.344 6.376 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2)n1Cc1ccc(Br)cc1 24522904 UTJSDXCBKMRFNB-NTEUORMPSA-N 451.751 6.031 0 40 JKAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1Sc1ncnc2sc3c(c12)CCCCC3 25058086 WDUXIABUGDROJM-OAHLLOKOSA-N 499.637 5.628 0 40 JKAB CCCCCOc1ccccc1/C=c1\sc2nc(-c3ccc(Cl)cc3Cl)nn2c1=O 26531635 VQKLWHMPEFVOGG-UNOMPAQXSA-N 460.386 5.242 0 40 JKAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)cc1 27019030 GLEKHLQZOGUQJA-IURSYISVSA-N 466.647 5.485 0 40 JKAB COc1cc(CN(C(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)c2ccccn2)cc(OC)c1OC 27661996 IGQVXMXPKUPCNV-GOSISDBHSA-N 484.980 5.378 0 40 JKAB COc1ccc(OC)c(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccc(Cl)c(Cl)c2)c1 28527864 AFQMFDSALXELFA-UHFFFAOYSA-N 490.391 5.567 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(CC)cccc3CC)cc2)cc1 33658068 ILZDZJHDENMJBW-UHFFFAOYSA-N 482.602 5.028 0 40 JKAB Cc1cc2nc(/C=C/c3ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)o3)sc2cc1C 33751125 BXJAYNDKYFPFIM-UXBLZVDNSA-N 480.611 5.364 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(Nc1ccc(SC(F)F)cc1)c1ccccc1 33789123 RITRFUUMCJAYFY-RGJKRNHLSA-N 453.535 7.409 0 40 JKAB Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(OCc3ccccc3)c2)cc1 34798462 DVLDWYLCRQBMQO-YTMVLYRLSA-N 450.513 6.647 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Nc4ccccc4)cc3)ccc2C)cc1 34890245 BEDKMPBDZRSATI-UHFFFAOYSA-N 471.582 6.100 0 40 JKAB O=C(O)CCCCCCCCCCN1C(=O)/C(=C\c2c(F)cccc2Cl)SC1=S 35041553 BEEZYFBKBOKGOV-NBVRZTHBSA-N 458.020 6.276 0 40 JKAB Cc1ccc(OCCCn2cc(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)c3ccccc32)cc1 39556681 KAGQBGZCTLKJTK-DIBXZPPDSA-N 481.621 6.023 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N(Cc2ccco2)C2=CCCCC2)n1Cc1ccccc1 39977647 SWNHFNOUZDVRRK-UHFFFAOYSA-N 488.613 6.067 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccccc1 44884729 XUWQAPXDFPWUHN-RUZDIDTESA-N 468.594 5.309 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NCc1ccc(-c2ccc(Br)cc2)o1 57317069 SGSASCJFOPHOKP-SDNWHVSQSA-N 482.761 6.952 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1 57317309 ZJSCNNWIZQRMTO-CYBMUJFWSA-N 458.883 5.138 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1ccc(C(F)(F)F)cc1 67216532 XTNMFQSTMCGZNK-UHFFFAOYSA-N 495.935 5.850 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2cccc(OC)c2)cc1 71328080 GAZRJCGJJRNYRC-UHFFFAOYSA-N 479.646 6.108 0 40 JKAB Nc1nc(N2C(=O)C(O)=C(c3ccccc3)[C@@H]2c2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1 72332394 MQJRPBSJYMXRNZ-FQEVSTJZSA-N 478.339 5.214 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccccc1Cl 100032651 URRVCIDPQGGPLW-KHVXQDHOSA-N 491.975 5.600 0 40 JKAB CCc1c(-c2ccc(F)cc2)nn2c1N[C@H](c1ccc(Cl)cc1)[C@H](c1ccccc1)[C@@]2(O)C(=O)O 106937063 BUTZQISUUIVKIG-CAKYRVLISA-N 491.950 5.585 0 40 JKAB CCOc1cc(CNc2ccc(F)cc2)cc(Br)c1OCc1ccccc1Cl 107027110 ICAHJFAVGKZLEP-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB COc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccccc1F 108011623 KJCNTZNBEPOQAY-UHFFFAOYSA-N 497.735 6.283 0 40 JKAB C[C@@H](CC[C@](C)(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118917991 YTYFNWLHEUUCIW-RUCAEIFVSA-N 450.707 7.250 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cc(C)cc(C)c1 222501861 OMLZRXLIIVOTEG-BWKNWUBXSA-N 470.679 5.267 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 222835375 SZPBWXYBZUDCQJ-DEOSSOPVSA-N 499.438 5.375 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(CC)cc1Br 223129909 BILJZLFCIYJKOL-IBGZPJMESA-N 489.454 5.032 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1C(C)C 223277657 QLBKNGXPOJARRC-FQEVSTJZSA-N 498.620 5.339 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 223374479 GFWHFDGUDFZUFB-SFHVURJKSA-N 465.421 5.323 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 223494422 ONAABXFFLHNKOR-FQEVSTJZSA-N 453.385 5.397 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 223896911 BRZACPLBFYBHLC-QFIPXVFZSA-N 465.421 5.404 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1 223983087 CFZWLASYNBBXQS-RPBOFIJWSA-N 453.571 5.008 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccc(Cl)cc1 224159390 IEHKAPCCLAHDER-UHFFFAOYSA-N 459.929 6.972 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224242869 XHCZIFGBGASNTG-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 224340306 GWJPKTFZXJGMQE-SFHVURJKSA-N 487.427 5.715 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 224440495 LFTLANSTLXDMRB-GOTSBHOMSA-N 482.506 6.207 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)nc1 224486979 MIXVSJJSJYFAGP-DHIUTWEWSA-N 490.430 5.515 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(OC)cc1 224491038 QTEVXHQLHMUOGC-HSZRJFAPSA-N 493.431 5.247 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 224676176 PLHRDXNUXZTMGE-UHFFFAOYSA-N 495.483 5.360 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4ccccc4F)CC3)o2)c1 224903080 GSVKSEAIYDMERR-UHFFFAOYSA-N 457.505 5.119 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(OC)cc3)o2)cc1 224913924 QEAHFPCPBDKBPT-UHFFFAOYSA-N 470.525 6.226 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224996719 JLEBCGDICXIIJD-QFIPXVFZSA-N 464.650 5.272 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c(I)c1 225016473 MDZBWHMFFVGBOJ-MRXNPFEDSA-N 484.337 5.343 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br 225038966 VFPGLRKMHCTSTN-IAGOWNOFSA-N 495.845 5.122 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 225093734 GJRQQFAMKPNVOH-IRXDYDNUSA-N 451.394 5.013 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 225132844 YQYBKEQFXOWKCI-GDLZYMKVSA-N 486.656 5.355 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 225157058 OZHPYORWVUFJDS-HSZRJFAPSA-N 477.432 5.629 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 225197075 ZXURUSLPGHBIBF-DLBZAZTESA-N 451.394 5.013 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 225242279 AMTXVWDUVLHGCG-XMMPIXPASA-N 491.459 5.801 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 225249332 GJCYASALGJFKDH-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225307922 ZDVGMIMXKJVAOA-PMERELPUSA-N 498.667 5.771 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 225344360 GTDNJLORTMLDLI-SJLPKXTDSA-N 465.421 5.321 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1C 225353009 ZPWIEUIQKNPABQ-VSGBNLITSA-N 482.653 6.453 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 225459793 MFWYTOXLTLEHNI-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225500474 HVRDVRYZWGZEPN-HHHXNRCGSA-N 488.697 7.298 0 40 JKAB O=C(Nc1ccc(OCCN2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1 225582030 WIJIBILJPKSGGS-UHFFFAOYSA-N 463.405 5.155 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 225695669 SVNBHBBQCKSMOL-FDDCHVKYSA-N 463.449 5.875 0 40 JKAB COc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3Br)o2)c(N)c1 226348633 HENVZELAOTWTDU-UHFFFAOYSA-N 466.129 5.315 0 40 JKAB CC1=C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCc4c(Cl)cccc4Cl)cc3)C(=O)[C@@H]21 226409899 SGHNGZUXFDJZOI-GNBIQWSPSA-N 456.325 5.052 0 40 JKAB CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H]2C(=C(C)CCC2(C)C)[C@@]23CC[C@@](C)(C2)C(=O)C[C@@H]13 229772334 FKMMWCMRFJRLIO-NNBXMCDASA-N 464.602 5.676 0 40 JKAB biogenic,in-vitro C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3ccc(F)cc3)ccc2O1 257274376 NKUDBPIEYGJAPJ-HHHXNRCGSA-N 499.941 5.210 0 40 JKAB C[C@@]12C[C@H]3[C@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)c1ccc(Cc2ccccc2)nc1 257285149 PFWGDSFCXBIKMX-SQQOACJHSA-N 465.641 5.419 0 40 JKAB Cc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 260718213 RTHOUSGQPZUABA-LJQANCHMSA-N 455.647 5.491 0 40 JKAB Cc1cccc(C(C)C)c1N(Cc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1)S(C)(=O)=O 260842604 HXCFXBWJLKJIDL-QFIPXVFZSA-N 478.658 5.618 0 40 JKAB CC[C@H](NC(=O)[C@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260928661 KFLTXWRABPZRCE-AOMKIAJQSA-N 482.568 5.006 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 408559563 MMQCQRDRJLRJJF-UHFFFAOYSA-N 496.938 5.551 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)c(C)c2)cc(I)c1OC 408620142 KOVOFHQVQYVPKQ-UHFFFAOYSA-N 490.135 5.022 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1ccccc1 408622148 UQOHZLMVWNPJMK-UHFFFAOYSA-N 472.566 5.621 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N3c4cccc5cccc(c45)S3(=O)=O)ccc21 408625191 IJPPYVMRXFKBDW-KRWDZBQOSA-N 469.566 5.504 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)ccc1OCc1ccccc1F 408632377 FGRRJVIDHXSECK-XKZIYDEJSA-N 450.491 5.507 0 40 JKAB COc1cccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)c1 408638938 DQXGHMAFXUQABH-OAQYLSRUSA-N 452.510 5.632 0 40 JKAB CC(C)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408695962 WXGOYBCJGVEHBP-UHFFFAOYSA-N 495.453 6.547 0 40 JKAB O=C(NCCSC1CCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704689 RLOHBRIIWOLMEQ-VWLOTQADSA-N 489.106 5.910 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 408733451 XSHIUUKFKSWCNH-JGZPXTCXSA-N 485.539 5.670 0 40 JKAB COc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2)N([C@@H]2CCCC[C@@H]2C)C1=O 408801123 TZIPVQSPMCTOME-YUDXSJRSSA-N 457.619 6.902 0 40 JKAB O=C(Cc1ccccc1)Oc1ccc(Br)cc1/C=C1/N=C(c2ccc(Cl)cc2)OC1=O 408845955 PZYSYOIIXFEOCD-XSFVSMFZSA-N 496.744 5.595 0 40 JKAB Cc1ccc(Sc2oc(/C=c3\sc4nc5cc(C)c(C)cc5n4c3=O)cc2Br)cc1 408914767 YVTUVQULECCXKM-JAIQZWGSSA-N 497.439 5.889 0 40 JKAB CCOc1cc([C@H]2C=C(c3ccc(Cl)cc3)N=C3N=CNN32)ccc1OCc1ccc(Cl)cc1 408917876 CGXZGJALKASNPI-HSZRJFAPSA-N 493.394 6.271 0 40 JKAB O=C1/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)NC(=S)N1C1CCCCC1 409084410 XEEQPHSGAHDIGQ-NDENLUEZSA-N 495.859 6.616 0 40 JKAB CCc1ccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 409111857 CQPWRJNBJYSDIL-UHFFFAOYSA-N 496.938 5.755 0 40 JKAB CCc1ccccc1NCc1cc(Br)cc(Br)c1OCc1ccccc1F 409112320 FVTFJHKHCIYNFT-UHFFFAOYSA-N 493.214 7.104 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2cccc(Cl)c2)cc1 409116135 OLIALKSXKXAJKY-UHFFFAOYSA-N 498.910 5.201 0 40 JKAB Cc1ccc(NCc2ccc(OCc3cccc4ccccc34)c(Br)c2)cc1Cl 409119589 SYODUMCEKGYVAX-UHFFFAOYSA-N 466.806 7.755 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)ccc1OCc1ccc2ccccc2c1 409120508 WLYMWVIWMNPWNX-VEILYXNESA-N 477.604 7.361 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3/SC(=O)N(CC(=O)O)C3=O)cc2Cl)cc1 409130539 WHZWPBZRLMSWIM-LZYBPNLTSA-N 452.315 5.002 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C1=O)c1ccccc1 409133215 MYNMQYKBBAOGSO-IMRQLAEWSA-N 496.588 6.030 0 40 JKAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 409172521 JULUEZIAKISFTO-UHFFFAOYSA-N 495.453 6.224 0 40 JKAB Cc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)cc1C 409198464 GIVOEQXLRKQGBD-UHFFFAOYSA-N 457.393 6.099 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(I)c1OC 409206425 OEMQBHVDXUHSPS-UHFFFAOYSA-N 452.119 5.617 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O 409214422 XVADRBGVWGEOCH-BDQMVGTNSA-N 466.534 5.207 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 409334729 MUMQBECMCFAIFG-GDLZYMKVSA-N 496.657 6.864 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)ccc1OC(F)F 409353993 WDGYPRNLIYOJLQ-NDENLUEZSA-N 484.480 5.125 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3cccc(Oc4nc(Cl)ncc4F)c3)C2=O)cc1 409360591 QKRHFLRVGDJJQE-VCHYOVAHSA-N 455.898 5.606 0 40 JKAB Cc1ccc(-c2n[nH]c(O)c2C(c2c(-c3ccc(C)cc3)n[nH]c2O)c2cccc3ccccc23)cc1 409369028 YBXOBTVOAPGACL-UHFFFAOYSA-N 486.575 6.828 0 40 JKAB CCc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1cc(C)ccc1OC 409390740 VQGVPRRSCVZDSP-UHFFFAOYSA-N 466.603 5.017 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc1O[C@@]2(C)Cc1ccccc1 585263203 LGPRWBOFSMHLQW-FDQYRKFDSA-N 499.607 5.362 0 40 JKAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3ccc(OCCn4ccnc4C(C)C)cc3)CC2)c1 585281400 ZPSDXYHXQYGHOU-UHFFFAOYSA-N 498.067 5.453 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)cc1F 643559384 UNPKEJUBFIERKE-SANMLTNESA-N 472.988 5.393 0 40 JKAB CCN(CC)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CCC(C)C)CCOCCO2 643579970 MVGXSGFKXRYPOC-UHFFFAOYSA-N 452.639 5.017 0 40 JKAB Cc1cc(C)c(CN2CCCCCCCN(C(=O)C(C)C)c3ccc(C(=O)O)cc3C2)c(C)c1 643583202 YCOFZPZYVWWUEL-UHFFFAOYSA-N 464.650 6.265 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O 643587485 FWDXPERTZLCVNI-UHFFFAOYSA-N 488.550 5.192 0 40 JKAB COc1ccc(C(F)(F)F)cc1NC(=O)c1sc2nc(-c3ccc4c(c3)OCO4)ccc2c1N 661464 OZFOMGIXNOWQFT-UHFFFAOYSA-N 487.459 5.554 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1ccccc1Cl 668472 NIBDLPYNHPTUBJ-UHFFFAOYSA-N 450.951 5.231 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)cc1 836511 FUNGCSPERWDWNT-UHFFFAOYSA-N 452.304 5.050 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4O)cc3N2)cc1OC 866011 KEELQPJBAOACJP-BFUOFWGJSA-N 496.873 5.172 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1c(Cl)cccc1Cl 901332 TVIIIXBOXPNVLC-UHFFFAOYSA-N 464.321 6.262 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 922413 ZRIGGZPQLOLJHQ-DEOSSOPVSA-N 468.644 5.584 0 40 JKAB O=C(CSc1nnc2c3ccccc3nc(Cc3ccccc3)n12)Nc1ccc(Cl)cc1 1327718 WZBPLMPDYRYJCE-UHFFFAOYSA-N 459.962 5.253 0 40 JKAB O=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)N(c1ccccc1)c1ccccc1 1337151 UJHJONUUZOMSHR-UHFFFAOYSA-N 472.589 5.436 0 40 JKAB CSc1ccc(OC(=O)Nc2ccc(C)c(NC(=O)Oc3ccc(SC)cc3)c2)cc1 1741431 ACERTZZAVFJLBT-UHFFFAOYSA-N 454.573 6.661 0 40 JKAB COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3cccc(Br)c3)cc12 1833141 GLZSBTBTLMAEOO-UHFFFAOYSA-N 498.167 5.648 0 40 JKAB biogenic CCCCCCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1902242 XOZPHDVNWMZPLR-HXUWFJFHSA-N 496.702 5.924 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1 2074565 PNIDEFGXVWUFLP-UHFFFAOYSA-N 472.614 5.555 0 40 JKAB O=C(CCCNC(=O)OCc1ccccc1)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2095464 VFYNSVKZLWHXAR-UHFFFAOYSA-N 457.482 5.072 0 40 JKAB biogenic CC[C@@H](C)[C@H](NC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 2125982 OBMDHTVYZHDLBL-ASSNKEHSSA-N 455.551 5.002 0 40 JKAB biogenic Cc1[nH]c2c(C(F)(F)F)cccc2c1CCNC(=O)CCCCCN1C(=O)c2ccccc2C1=O 2192212 ONTGNRSGDICURX-UHFFFAOYSA-N 485.506 5.010 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3ccc(Cl)cc3Cl)n(-c3ccccc3)nc(C)c2=O)cc1 2199152 OJHHTMACZGCMCF-UHFFFAOYSA-N 464.352 6.075 0 40 JKAB CCCCCCSc1nc(-c2ccc(OCCCC)cc2)nc2sc3c(c12)CC(C)(C)OC3 2211507 LBAYHVMKQAMWIF-UHFFFAOYSA-N 484.731 8.061 0 40 JKAB COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 2241673 BDDFVHSDDHCUGK-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB Cc1ccc(CNC(=O)c2c(N)n(-c3cc(Cl)ccc3C)c3nc4ccccc4nc23)cc1 2251841 CZUZOUFOHABNFE-UHFFFAOYSA-N 455.949 5.356 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2cnccn2)cc1 2345221 XYRQETHFKVERQQ-UHFFFAOYSA-N 471.373 5.070 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 2355292 SQGXGZRVPNSSDK-XMMPIXPASA-N 482.561 6.086 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2ccc(Br)cc2)cc1 2356716 BODJLTXMSLYIGR-UHFFFAOYSA-N 479.374 5.694 0 40 JKAB O=c1/c(=C/c2ccc(F)cc2)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 2374184 WMPGIFQPNXSAEQ-LWUPDDLQSA-N 472.972 5.111 0 40 JKAB O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1ccc(Br)cc1 2377063 AOPCMZOUPGSKED-UHFFFAOYSA-N 468.738 5.118 0 40 JKAB CC(C)Sc1nc(SCc2ccccc2Cl)c2c3c(sc2n1)COC(C)(C)C3 2401878 GRILOVGTJFLUNP-UHFFFAOYSA-N 451.082 6.989 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12 2402202 UOTZDXFIRRBAPD-QGZVFWFLSA-N 453.521 5.046 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)c(Cl)c1)N(CCCOC(C)C)C3=O 2432994 OBMNHDCCMOKUCP-JOCHJYFZSA-N 474.384 6.077 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)cc1 2433852 LVHZUIQYAUAIMY-HHHXNRCGSA-N 495.619 6.504 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Br)nc3c2)c(C)c1 2589427 UNPYMLSGNHWCPE-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)COc3cc(Cl)c(Cl)cc3Cl)cc2)cc1 2650786 LWDUFLXPQMTDMQ-UHFFFAOYSA-N 466.748 6.855 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(F)cc4)n2)Cc2cc(C)ccc2O3)cc1 2688044 CSYOUPLUSPKXFA-UHFFFAOYSA-N 487.556 6.027 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=S)Nc1ccccc1C)CC2 2718312 RSNKNOPUQZBALU-RUZDIDTESA-N 476.642 6.004 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc2c1CCCC2 2746003 HFGNWOMWQMDJNW-UHFFFAOYSA-N 470.594 6.580 0 40 JKAB COc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)cc1Cl 2974934 OOGRVPJCJYQYBP-UHFFFAOYSA-N 461.352 7.147 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1sccc1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 3047304 SNNIMNXKJJRXBU-UHFFFAOYSA-N 495.236 6.588 0 40 JKAB CC(C)(C)c1ccc(C2=C(c3ccc(C(C)(C)C)cc3)N3CCS(=O)(=O)N=C3S2)cc1 3272789 NQKQJFBIUGQLQV-UHFFFAOYSA-N 454.661 5.856 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1 3289592 PZORYBHCFDDRGA-UHFFFAOYSA-N 463.887 5.706 0 40 JKAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)cc1 3294126 ODSDGBPWTMKUOU-INIZCTEOSA-N 456.464 6.195 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccc(Cl)cc2)c1 3322679 XZIPJELJKDWLOA-UHFFFAOYSA-N 470.381 5.732 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H](NCCC(c1ccccc1)c1ccccc1)c1ccccc1 3327993 ZFQWZBGTCUXDEG-NDEPHWFRSA-N 489.446 7.485 0 40 JKAB Cc1ccc(C)c(-c2nnc(O[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc23)c1 3347543 HLPVRTVOEDQDKT-INIZCTEOSA-N 499.920 6.992 0 40 JKAB C[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3354925 GUSIXBAXZMTWTN-ZETCQYMHSA-N 482.340 5.384 0 40 JKAB Cc1ccc(C(=O)[C@@H](Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c2ccc(C)cc2)cc1 3355386 LKCIWCICRREBIW-RDGATRHJSA-N 489.666 6.519 0 40 JKAB CC(C)c1ccccc1N(C(=O)[C@@H](NC(=O)c1c(F)cccc1F)C(C)C)C1=NCCCS1 3362551 WLHLNWNFUPBDRW-QFIPXVFZSA-N 473.589 5.369 0 40 JKAB CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc12 3368453 MYQRZFCVOASKCP-UHFFFAOYSA-N 471.962 6.306 0 40 JKAB CC(C)c1ccc(Nc2nnc(S[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)s2)cc1 3370581 FSGXXUCVJACNIC-RUZDIDTESA-N 484.650 7.603 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1ccncc1 3407124 SXNIKZDSEORPME-RBUKOAKNSA-N 455.587 5.096 0 40 JKAB Cc1ccc(N(CCC(=O)Nc2cccc(C)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 3452014 VWOANRVMGHGQBT-UHFFFAOYSA-N 476.520 5.546 0 40 JKAB CCN(C(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC)c(Cl)c1)c1ccccc1 3490754 COXAQJDHCFKQNI-RCCKNPSSSA-N 495.988 5.472 0 40 JKAB COc1ccc(CN(Cc2ccc(OC)c(OC)c2)c2nc(-c3ccccc3)cs2)cc1OC 3624553 WNVNERLTKCDFGN-UHFFFAOYSA-N 476.598 6.051 0 40 JKAB O=C1c2ccccc2N[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1Cc1ccccc1 3672003 WSYFMRHZUGLLKZ-GDLZYMKVSA-N 479.967 5.808 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=S)Nc3ccccc3)c2C(=O)Nc2ccccc2Cl)C1 4062374 OZWOKDAJGJRAIX-CQSZACIVSA-N 456.036 6.588 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3c4[nH]c5cc(C)ccc5c4[C@@H]4CC[C@@H](C(C)(C)C)C[C@@H]4[C@H]3C2=O)cc1 5941044 VPHKEKRMCHXCGE-KRGPPUCRSA-N 470.613 6.318 0 40 JKAB CCOc1cc(NC(=O)C2CCCCC2)c(OCC)cc1NC(=O)c1ccc(C(C)(C)C)cc1 6600297 IPWRNNNKWIJUSE-UHFFFAOYSA-N 466.622 6.553 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccc(C)c(C)c4)c(N)c23)cc1 8426042 RHEKVOIINZCVOU-UHFFFAOYSA-N 479.605 7.090 0 40 JKAB CC(=O)Nc1ccc(C(=O)N(c2cccc(Cl)c2)C2(C(=O)Nc3ccccc3)CCCCC2)cc1 8751197 SPCNRRPNHOFVSD-UHFFFAOYSA-N 490.003 6.287 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)Nc4ccccc4C(N)=O)c(C)c3cc2c1-c1ccccc1 8765446 GOKZBNPVBBONQY-UHFFFAOYSA-N 480.520 5.493 0 40 JKAB biogenic Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1-c1cc(Cl)cc(Cl)c1 8835937 MWAKVLSAGWVPAH-UHFFFAOYSA-N 480.399 6.083 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 8861754 NWRLZHZAEIUVQD-UXBLZVDNSA-N 459.785 7.575 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1 8899642 HZXSKQHEVQPWNS-UHFFFAOYSA-N 486.955 7.793 0 40 JKAB COc1ccc(CN2C(=O)N(c3ccccc3)[C@@H](N(O)C(=O)Nc3ccccc3)C2(C)C)cc1 8926392 LSULWEBTPISVFV-QHCPKHFHSA-N 460.534 5.165 0 40 JKAB COc1ccc(-n2c(SCc3cc(Cl)c4c(c3)OCCO4)nnc2-c2ccncc2)cc1 9056254 LVOAMPCGQAGXEM-UHFFFAOYSA-N 466.950 5.055 0 40 JKAB Oc1cccc(-n2c(-c3ccc(Cl)cc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)c1 9060267 SHONSTBWBFWPCS-UHFFFAOYSA-N 461.952 7.485 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@]3(c3ccccc3)C2=O)cc1 9076345 IHIZPTOMMUMKHH-FEVNIDIWSA-N 460.533 5.368 0 40 JKAB O=C1c2n[nH]c(-c3ccccc3O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1CCc1ccccc1 9123787 HWFIAZVBBKQXIF-DEOSSOPVSA-N 464.352 5.877 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc(OCc2ccccc2)cc1 9192342 BRLMHGCHKSGUAB-UHFFFAOYSA-N 497.551 6.340 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)c(F)c1 9222563 HKFWKKZCWVCTNU-UHFFFAOYSA-N 478.524 5.070 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1OC 9233577 ZTRMAMMMZIVIAG-HIQXPHMNSA-N 490.581 5.701 0 40 JKAB Cc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)c1 9238134 IPQQBRZAAYTVNV-SFTDATJTSA-N 461.978 5.305 0 40 JKAB CCCCCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cs/c1=N\c1ccccc1 9280863 BKUIWLCDDUIDQA-KBJWBXEOSA-N 499.702 5.437 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1nc2ccccc2n1C(F)F 9318135 OWSNUSLNTQPLRP-SECBINFHSA-N 453.820 5.143 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(C(F)(F)F)c3)s2)c(C)c1 9365216 NLJDXKIXTHOQFG-UHFFFAOYSA-N 466.510 5.157 0 40 JKAB CCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cc(C)c(Br)c(C)c3)c2c1 9445977 BNXWCQASAUHRTI-UHFFFAOYSA-N 493.832 7.749 0 40 JKAB COc1ccccc1[C@@H](Nc1ccccc1)P(=O)(OC1CCCCC1)OC1CCCCC1 9458198 CHGMSTCNMFCLQW-SANMLTNESA-N 457.551 7.698 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(-c2cc(C)cc(C)c2)o1)c1ccccc1 9516517 RDMCBSLRSVVGJR-HSZRJFAPSA-N 459.571 6.143 0 40 JKAB COc1cccc(OCC(=O)Nc2c(C(=O)Nc3ccc(F)c(Cl)c3)oc3ccccc23)c1 9518381 WZTSDEZUEYDDGA-UHFFFAOYSA-N 468.868 5.504 0 40 JKAB Cc1ccc(C2=NC3(CCCCCC3)N=C2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1 9599334 NOZWLEVFTNWOQZ-UHFFFAOYSA-N 458.002 6.411 0 40 JKAB CC(C)c1ccccc1-n1c(S[C@H](C(=O)N(C)C)c2ccccc2)nnc1-c1cccnc1 9603205 ZPPJZJARFCNJJD-QHCPKHFHSA-N 457.603 5.374 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)ccc1Cl 9640267 IJEGDUZMBMVXEO-UHFFFAOYSA-N 485.965 5.025 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)COc1ccc(Cl)cc1C 9668121 QFVVNKPFMZHLQX-UHFFFAOYSA-N 482.030 6.126 0 40 JKAB Cc1cc(F)ccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1 9752574 LEZSUDBPCQPZDG-UHFFFAOYSA-N 451.523 5.436 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(Cc1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 9805610 GOOKXENATKDMQB-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB COc1cc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(OC)cc1Cl 9876784 IRJLDAHYUWBYEP-UHFFFAOYSA-N 460.814 5.183 0 40 JKAB Cc1ccc(NC(=O)CNc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)c(C)c1 9908079 URQZMZIZPKEZGT-UHFFFAOYSA-N 475.503 5.304 0 40 JKAB CCn1c(SCc2csc(N(C(C)=O)c3c(C)cc(C)cc3Cl)n2)nnc1C1CC1 9949143 DMVBZOININXAAN-UHFFFAOYSA-N 462.044 5.879 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)COc4cc(C)c(Cl)c(C)c4)ccc3o2)cc(OC)c1OC 10120277 QERBMDVEUVAPBC-UHFFFAOYSA-N 496.947 5.808 0 40 JKAB CCOc1ccc(Oc2ccccc2NC(=O)Cc2csc(COc3ccc(F)cc3)n2)cc1 11285412 SEIPZAYVGFYANQ-UHFFFAOYSA-N 478.545 6.233 0 40 JKAB COc1ccc2c(C(F)(F)F)cc(SCC(=O)Nc3ccc(Cl)cc3Cl)nc2c1 12139523 OHULBNRLHNIZDS-UHFFFAOYSA-N 461.292 6.300 0 40 JKAB COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1cc(Br)ccc1Cl 12250886 PVOVQMWRERPTFT-UHFFFAOYSA-N 457.715 5.073 0 40 JKAB Cc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@H]3C)c(=O)[nH]c2cc1C 12469907 AQMDXAXGJGWDIE-BCHFMIIMSA-N 468.605 5.177 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(O)cc3)n2Cc2ccccc2)cc1 12494026 SOMLSIOWYLNNAE-SFHVURJKSA-N 472.570 5.021 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl)c1ccc2ccccc2n1 12531251 DSHAMPSSEWUXPP-UHFFFAOYSA-N 472.353 5.595 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)Nc1ccccc1C(C)C 12622506 XROHQYWQMLHBPC-UHFFFAOYSA-N 472.972 6.783 0 40 JKAB Cc1ccccc1Cn1cc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)cn1 12849351 GGOBVKCSMPJODD-FGZHOGPDSA-N 480.494 5.349 0 40 JKAB Cc1c(NC(=O)CCSC(c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 13014868 WUNXATWRMCLWJV-UHFFFAOYSA-N 457.599 5.336 0 40 JKAB O=C(Cc1cccs1)Oc1ccc(Sc2ccc(OC(=O)Cc3cccs3)cc2)cc1 13098394 ZZULFDHEAXMGDW-UHFFFAOYSA-N 466.605 6.257 0 40 JKAB CCOc1cc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)ccc1OCCOc1ccccc1 13118091 COMIFFYTXCLDSM-UHFFFAOYSA-N 460.482 5.177 0 40 JKAB COc1cc(OC)c(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1cc(C)cc(C)c1 13138002 JVKRPMBEOPUGQN-UHFFFAOYSA-N 474.582 5.515 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 13165339 MAIPVWNOTBXWHV-MEKUXCDNSA-N 474.601 5.170 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)Cc1cccs1 13497697 GNFFXYIOENPXEC-HSZRJFAPSA-N 456.995 5.366 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13498450 NVKYPEKDSFNBNL-MHZLTWQESA-N 496.615 5.118 0 40 JKAB COc1ccccc1-c1nn(-c2nc(-c3ccccc3)c(C)s2)c(-c2ccccc2OC)c1Cl 13960771 BTRADMJZVBGZCP-UHFFFAOYSA-N 488.012 7.309 0 40 JKAB C[C@@H](NC(=O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cccc(Cl)c1 13988007 NHGZWUVDLABKNW-QGZVFWFLSA-N 474.041 5.994 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2)cc1C 14006934 QQFDMYQSZVLGHZ-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)c3)nc2c1 14270696 XPNZWKZGSGQTDX-UHFFFAOYSA-N 473.598 6.273 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(NC(=O)c2ccco2)cc1 14272990 SVZAOGZVXIOADX-CSKARUKUSA-N 467.308 6.751 0 40 JKAB O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1cccc2c(Cl)cccc12 14274677 GVHDDBHJUZFTAD-UHFFFAOYSA-N 474.010 6.897 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)CCC(=O)c2cccs2)sc(C)c1-c1ccc(C)cc1 15982254 OTAWCMWQTHXTFF-UHFFFAOYSA-N 499.610 5.415 0 40 JKAB CCOc1cc(CNCCc2ccccc2)cc(Br)c1OCc1ccc(F)cc1 16688499 ITVUOBFPSXYHPH-UHFFFAOYSA-N 458.371 5.898 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)ccc3o2)cc1 16692017 AKSCBXTVTSXXMX-UHFFFAOYSA-N 475.570 5.808 0 40 JKAB Cc1ccc(/C=C/c2nc3s/c(=C\c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c(=O)n3n2)cc1 16736102 MUKRSLDHCXAZAH-CYYHYYEZSA-N 473.642 5.478 0 40 JKAB CC(C)(C)c1cc(-c2cs/c(=N\Cc3ccccc3)n2-c2ccccc2)cc(C(C)(C)C)c1O 16739919 HKDZYKMGCUNBRN-PNOGMODKSA-N 470.682 7.607 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1F)c1cc(Cl)ccc1Cl 17209237 LETWOOBTYSQLFN-UHFFFAOYSA-N 463.321 5.620 0 40 JKAB O=C(OC1CCCCC1)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 18247003 GMFLGRSHEMWZQA-SALAOISXSA-N 477.560 5.573 0 40 JKAB COc1ccc([C@H]2CC(=O)c3cn4nc(SCc5cccc6ccccc56)nc4nc3C2)c(OC)c1 19816919 GWLMEDFHOASTMU-LJQANCHMSA-N 496.592 5.500 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N(C)Cc1ccccc1 20116191 XHKOVMYRSNTRSK-KNSFSRGUSA-N 458.646 5.567 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1sc2cc(Cl)ccc2c1Cl 20139576 UOGCYZJLRUZIBD-UHFFFAOYSA-N 452.746 6.866 0 40 JKAB Cc1cccc2c(C(=O)N3CCC(Cc4ccccc4)CC3)cc(-c3ccc(Cl)cc3)nc12 20418344 HQUISRADCYHZBF-UHFFFAOYSA-N 455.001 6.959 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)cc3n2)cc1Cl 20610836 DNGJYBDXQSAQBK-UKTHLTGXSA-N 488.906 6.134 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(CSc2ncn[nH]2)cc1 20611348 RHXQESJDTLATBV-JXMROGBWSA-N 471.369 6.316 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1 22345503 AHMAJIUBORSTJX-RUZDIDTESA-N 499.032 5.128 0 40 JKAB CCOC(=O)C1=C(C)N[C@H]2S/C(=C\c3ccsc3)C(=O)N2[C@@H]1c1ccc(C(C)C)cc1 22536655 SSPRVRFAHMGCRP-QFLCNMROSA-N 454.617 5.253 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2c(C)nn(Cc3ccccc3)c2C)cs1 22621536 JKBIMCRMKLBDEY-UHFFFAOYSA-N 490.585 5.055 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22712292 ZFULTKKJNXZKNX-UHFFFAOYSA-N 476.354 6.211 0 40 JKAB CC1CCN([C@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852524 FWTZXFFCAXSBAH-QGZVFWFLSA-N 463.390 5.885 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c(-c3ccc(C)cc3)csc2c(=O)n1C 23126908 MOZOOHIVAJKFCR-UHFFFAOYSA-N 465.600 5.100 0 40 JKAB C[C@H](NC(=S)Nc1ccc(Cl)cc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182571 LKJLMICAFMPHBE-SBUREZEXSA-N 489.085 5.779 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12)Nc1cccnc1 23264666 FQMXXSBVSHMPIK-NDEPHWFRSA-N 458.521 5.414 0 40 JKAB CC[C@](C)(c1nnnn1[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C)N1CCOCC1 25178045 GMJLQLFCHOSSHX-LAZUNHRKSA-N 452.430 5.238 0 40 JKAB Cc1ccc(-c2nc(SCCCCN3C(=O)c4ccccc4C3=O)[nH]c2-c2ccc(C)cc2)cc1 25387969 BPPZBTIAVSZEDG-UHFFFAOYSA-N 481.621 6.529 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C(=O)N1CCCCC1 26115773 UPQJGZBZLCYTMA-UHFFFAOYSA-N 482.627 5.628 0 40 JKAB O=C(CSCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 30860227 HOCPVGGQCTVLNF-UHFFFAOYSA-N 464.971 5.152 0 40 JKAB O=C1C(Nc2cccc(Cl)c2)=C[C@H](c2ccc3oc4ccccc4c3c2)N1c1cccc(Cl)c1 30947949 CAHXUELPEFFSOB-RUZDIDTESA-N 485.370 7.977 0 40 JKAB Cc1cc(NC(=S)NC(=O)COc2ccc(Cl)cc2)ccc1NC(=O)c1cc2ccccc2o1 32115326 DURFDNVOJUTMOZ-UHFFFAOYSA-N 493.972 5.539 0 40 JKAB Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(Br)cc1 32604916 LUVDOOYPIGGJHZ-UHFFFAOYSA-N 472.195 5.282 0 40 JKAB COc1ccc(-c2nc(CS[C@@H](C)C(=O)NCc3ccccc3Cl)cs2)c(OC)c1 32779165 LOKPLJMQCJWYDU-AWEZNQCLSA-N 463.024 5.419 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccc2ccccc2n1 32815402 KTRGPNNKTFVMCJ-SANMLTNESA-N 458.521 5.441 0 40 JKAB Cc1nc(COc2cccc(/C=C/C(=O)NC[C@@H](C)c3nc4ccccc4n3C(F)F)c2)cs1 32903824 HQEIVCJQHMIMTD-SIFUEBAJSA-N 482.556 5.708 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C 33606936 HGIMHRAKLHQHRF-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB CC(=O)c1cccc(N2C(=O)/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)SC2=S)c1 35039358 CUKIIXRVCPXFGH-YDZHTSKRSA-N 480.010 6.527 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(C(C)C)cc2)cc1OC 36581655 JMPRRAWSRFITND-HOFKKMOUSA-N 497.422 7.376 0 40 JKAB O=C(NCc1cccc(CN2CCCC2)c1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 38831327 BNYKAXJTAZZLJL-UHFFFAOYSA-N 460.449 5.118 0 40 JKAB CCc1cccc2c(/C=C3/C(=O)N(c4ccc(Cl)cc4)C(=S)N3C)cn(Cc3ccccc3)c12 39556789 ZPJBLRDBFGWJAA-XYGWBWBKSA-N 486.040 6.510 0 40 JKAB Cc1nc(COc2cccc(C(=O)Oc3ccc(NC(=O)c4cccs4)cc3)c2)cs1 40012172 BHENMKCMBCYLET-UHFFFAOYSA-N 450.541 5.564 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccccc2Br)cc1 40485593 XDFQOKDRUHJGLZ-QHCPKHFHSA-N 464.359 5.553 0 40 JKAB CC(=O)Nc1cccc(CN2C(=O)[C@@H](Oc3ccccc3F)[C@H]2c2cccc(Br)c2)c1 48288555 VSOCXDFSNFPLNY-PKTZIBPZSA-N 483.337 5.078 0 40 JKAB Cc1cc(OCC(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)ccc1Cl 57315615 FYYCHGUGWLXNBW-UHFFFAOYSA-N 465.402 6.062 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 57640621 GAYPDNVRHPXIDQ-MUUNZHRXSA-N 492.627 5.279 0 40 JKAB CCCOc1ccc(C(=O)N(C(=O)c2ccc(OCCC)cc2)c2ccc(Br)cn2)cc1 59267041 OEBQNIIAYLLLKL-UHFFFAOYSA-N 497.389 5.909 0 40 JKAB COC(=O)c1c(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)sc(C)c1-c1ccccc1 95100155 SOWLAHXTBIZKCJ-UHFFFAOYSA-N 467.399 6.331 0 40 JKAB COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1nc3c(s1)CCCCC3)C(=O)OC2 96114744 BPFLAEIGKXEXGZ-XNTDXEJSSA-N 484.618 5.316 0 40 JKAB biogenic CC(=O)[C@H](Cc1c(Cl)cccc1Cl)C(=O)c1cn(-c2cc(Cl)cc(Cl)c2)nn1 100325753 ODBNKTGACIPYAO-AWEZNQCLSA-N 457.144 5.512 0 40 JKAB O=C1[C@H]2C[C@H](c3ccccc3)CC[C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 101464151 YVSVXKPWJPJXJM-YHYVQYDKSA-N 466.364 6.859 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@H](C)[C@@H]4C[C@@H]5CC[C@@H]4C5)c3n2)s1 102004064 RLIMDWLWISTTIC-KQTLUZQSSA-N 462.541 5.594 0 40 JKAB CC(C)Oc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 102374653 HKUZBJLQHWSFOK-LJAQVGFWSA-N 480.608 7.580 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Nc3ccc(Cl)c(Cl)c3)[C@H](c3ccco3)C2=C(O)C1 102933367 QMUKFUKIFCDSJJ-XMMPIXPASA-N 496.394 8.084 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)C1 102934091 KLNJRGDRFDILHV-GAJHUEQPSA-N 491.451 5.291 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCCOc1ccccc1 106697663 DFHOIIFUEFDRKK-UQQQWYQISA-N 493.556 5.919 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@]5(C)[C@H](C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C5(Cl)Cl 118936422 DZLHDHZKWZQHFB-MUQKHDRKSA-N 495.619 9.097 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1 138598648 CPUSWGOOJMLIBN-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cc(C(=O)O)ccc1Cl 144229744 PDLBPUZQLACOOH-NDENLUEZSA-N 452.919 5.687 0 40 JKAB Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1S2 169679613 HEFWBRVSCFCCMX-ATWSUFBFSA-N 497.085 6.163 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 205738795 SIMBOCKZZRXFNJ-VCHYOVAHSA-N 496.368 5.180 0 40 JKAB Cc1cc2c(cc1Br)C(=O)[C@@](CN1CCC[C@@H](C)C1)(Sc1ccccc1)CO2 221925725 BJMSWBIHQDIOAG-MWTRTKDXSA-N 460.437 5.596 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 222583349 MPPPMFKVFDLLQE-HHHXNRCGSA-N 460.593 5.268 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(Sc4ccc(Cl)cc4)cc3)N21 222689371 RPIHVOSPAHMHHA-YFXJRYMSSA-N 452.048 6.866 0 40 JKAB Cc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccc(Cl)cc1 222931528 YBPUQGOZYVJDJC-FQEVSTJZSA-N 497.060 5.600 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 222932677 YTFRDIMLZUYDBP-KRWDZBQOSA-N 493.475 6.002 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 222981947 USQWVXYZDMSSHS-AWEZNQCLSA-N 471.812 5.358 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 223024541 CAJUXVMQSZZYMS-MHZLTWQESA-N 493.047 5.303 0 40 JKAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1)c1ccc2c(c1)CCCC2 223068314 VSPCVMMQRUJGHM-RUZDIDTESA-N 462.615 5.556 0 40 JKAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)CCCC2 223092464 LCNXPWYZWPXBED-VWLOTQADSA-N 489.081 5.028 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 223263301 ZKFKEPUQTUHCRT-UFHPHHKVSA-N 488.697 6.032 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(OC)cc1 223414026 LNRJBGJHDAIZBK-NEKDWFFYSA-N 472.629 5.101 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 223434555 YSRDQPUIGUBRAE-JOCHJYFZSA-N 462.993 5.360 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 223705602 ZBRXSSGHNICMJJ-HSZRJFAPSA-N 479.061 5.744 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 223808848 QCSZPNKEJLKSPV-HSZRJFAPSA-N 473.057 5.740 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 223809555 IDJCMLZVOZRMFH-JOCHJYFZSA-N 465.034 5.436 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 224110366 DEFCCNZWSIQNPY-MUUNZHRXSA-N 456.630 5.321 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 224196950 VWLIMWLPAAPSJQ-RPWUZVMVSA-N 479.436 6.665 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224365419 ZGIZHSALMXLVSF-JOCHJYFZSA-N 481.851 6.056 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3)o2)cc1 224411746 UKCAJPDBNRHAIG-GOTSBHOMSA-N 494.389 6.420 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1Cl 224415023 LMSWCIGNGVVAAZ-BJKOFHAPSA-N 463.965 6.620 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 224441543 JEQKTDMJAYLYSV-XZOQPEGZSA-N 493.405 5.951 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(Cl)cc1 224694770 VSATWCNEASIOCV-KRWDZBQOSA-N 495.845 5.203 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)Cc1c(Cl)cccc1Cl 224702695 URQMPWKQCMPWOS-HNNXBMFYSA-N 451.369 5.151 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 224849600 SPKCCYONAGHIOB-AREMUKBSSA-N 463.021 5.437 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1 224916582 RDNHSTNGSKTYIR-RPBOFIJWSA-N 486.572 5.284 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224980935 VKYVKSNDIQUQIS-IBGZPJMESA-N 491.072 5.621 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)n1C 224984178 YXBHNOVWLXAGOK-IZZNHLLZSA-N 494.108 6.104 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c(Br)c1 225028613 VLXGQZIFEGPJQJ-DHIUTWEWSA-N 482.447 6.328 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(N4CCCC4=O)c3)c2)cc1 225103214 OFIUJYHNQSTRND-UHFFFAOYSA-N 455.558 5.616 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225127051 QJUAJKLNOMGOCT-KRWDZBQOSA-N 479.473 5.952 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225213370 QDSVPCRLQDYFPA-CVEARBPZSA-N 485.452 5.698 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225242786 ZUYVOCSKYBHDHC-HZPDHXFCSA-N 485.452 5.698 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225270238 AFFBEBDYSISPSC-LJAQVGFWSA-N 484.640 5.463 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 225332471 NJKWELGUVXOBJX-RTBURBONSA-N 479.448 5.793 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1 225335262 WTPWKUBUJVWUSV-WOJBJXKFSA-N 474.449 5.870 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F 225515548 QANFPLKGEJOKAV-AREMUKBSSA-N 464.556 5.064 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCC2)cc1)C1(c2ccccc2Cl)CCOCC1 225577572 LGSWNZXNIPWBBN-UHFFFAOYSA-N 457.014 5.282 0 40 JKAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3SCc3ccc(Cl)cc3)ccc21 225696322 CGGUIWHYRGJWOE-UHFFFAOYSA-N 491.059 5.829 0 40 JKAB CC(C)Oc1ccc(NC(=O)C2(C)COC(c3ccc(Cl)cc3)OC2)cc1C(F)(F)F 225954174 GQCAMMIHZVPXOE-UHFFFAOYSA-N 457.876 5.836 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1Cl 226363797 ANWAWZNDWNBIDR-JLHYYAGUSA-N 478.400 8.405 0 40 JKAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CNc1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1 245228173 ILENHIYCXDOXTH-ZRGWGRIASA-N 499.371 6.613 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)cc1OCc1ccccn1 257220574 DLGONXTUSSLWME-JOCHJYFZSA-N 467.569 5.312 0 40 JKAB Cc1ccccc1Oc1nccnc1C1CCN(C(=O)c2cccc(Nc3ncccn3)c2)CC1 257258374 KTOWNWLXGDRBNB-UHFFFAOYSA-N 466.545 5.131 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3cc(-c4ccccc4F)no3)C2)o1 257258977 KWIFKAPTCJHBAL-SFHVURJKSA-N 461.493 5.088 0 40 JKAB Cc1cc(OC[C@]2(CC(N)=O)CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1Cl 257273421 NGMLKGHPDOLUJF-QFIPXVFZSA-N 469.796 5.132 0 40 JKAB O=C(CN1CCC[C@@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1ccc(Oc2cccnc2)cc1 257329591 XKRDZBLBGWOXKU-LJQANCHMSA-N 487.581 5.432 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1OC 408562659 DXJKTQCCDCNQBE-LJQANCHMSA-N 478.614 5.104 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)N1CCCCCC1 408594371 OUHHUNDMOOXHQP-UHFFFAOYSA-N 475.920 5.568 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CC[C@@H](C(C)(C)C)C2 408600459 ZBSKQBQHNZJLQE-CQSZACIVSA-N 471.648 5.683 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(Cl)c1OCc1cccc2ccccc12 408607331 KZVNHCMIYZXPPG-UHFFFAOYSA-N 470.371 7.876 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)Nc1ccc(Cl)cc1 408646976 RRWLIQUJGQFLIX-UHFFFAOYSA-N 485.754 6.658 0 40 JKAB O=C(COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)Nc1cccc2ccccc12 408666334 YOVFWNWRCJDMTL-UHFFFAOYSA-N 452.510 5.467 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)c1 408677078 AGMBRKYYOCDHGU-UHFFFAOYSA-N 485.005 5.064 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(Cl)cc2)cc1 408695543 RGQHHQDEBXJLMC-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3C)n2)cc1 408696334 ZVCBKIMUOACPJB-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cccc(Cl)c3C)n2)c1 408697384 GWRLULAKNUMVIQ-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 408705913 QFERNWUSLMGBPP-CQSZACIVSA-N 495.384 5.209 0 40 JKAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc2nc(SCc3ccc(Cl)cc3)sc2c1 408750040 KALZCXUQUWSYGF-LHHVKLHASA-N 471.003 5.703 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)cc1 408782744 JAQMZGUFOWCXON-UHFFFAOYSA-N 459.656 5.088 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C1=O 408813228 QFAZSUCTSXCNLA-APSNUPSMSA-N 473.175 6.001 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1OC 408925196 NLSBVGCOVUYURH-RIYZIHGNSA-N 486.977 5.118 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCc2ccc(Cl)cc2)=N[C@@H]1c1ccccc1 408986393 CCAWTNZIZCHZHB-HSZRJFAPSA-N 463.002 6.248 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)c(Cl)c2)N[C@@H]1c1ccc(OC)cc1OC 408993713 XEBGGUHSJSZBKL-OAQYLSRUSA-N 495.428 5.781 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(Cl)cc3Cl)o2)c(C)c1 409004385 AWSKZDGWOSNAEH-CYBMUJFWSA-N 452.363 5.864 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)cc2Cl)cc1 409095589 HZDNKEXHHKXPIM-SRZZPIQSSA-N 487.770 6.632 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)cc1 409113681 FQGVRLLKBDZGRW-UHFFFAOYSA-N 486.593 5.586 0 40 JKAB COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1Cl 409129740 SIQXQWJDBMRLSA-CXUHLZMHSA-N 458.363 5.162 0 40 JKAB O=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccccc4)cc2)C3=O)cc1 409179186 QGVAQUBENMITMY-UHFFFAOYSA-N 463.445 5.209 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)c4ccccc4)C3=O)c3ccccc32)cc1 409225442 QSSCWJFXSDLGHT-YSMPRRRNSA-N 466.562 5.917 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2c(F)cccc2Cl)C1=O)c1ccc(Br)cc1 409226830 VUGYJZHSUYDJPE-PXNMLYILSA-N 454.704 5.161 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 409231730 LVLDGGCWHFNIRR-SRZZPIQSSA-N 475.397 6.069 0 40 JKAB COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 409233179 RORCLIYNQDCDSZ-OVCLIPMQSA-N 473.175 6.001 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 409250786 NYIKDRFFHLFFLD-LPYMAVHISA-N 462.933 5.329 0 40 JKAB COc1cc(-c2nc(O)c3ccccc3n2)cc(I)c1OCc1ccccc1 409256852 NVFRYMLAKTXSPE-UHFFFAOYSA-N 484.293 5.195 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)Nc1ccc(Br)cc1)CC2 642389313 SSZPOKLUWSQHSD-QHCPKHFHSA-N 467.363 5.646 0 40 JKAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(-c3cncc4ccccc34)ccc21 643570134 MCWZWGGLSOQKQV-UHFFFAOYSA-N 478.640 6.616 0 40 JKAB CN1CCCCCCN(C(=O)CCc2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582141 MFKAWJXXJGTIBR-VPUSJEBWSA-N 462.634 5.484 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(Cc2c(F)cccc2F)Cc2cc(C(=O)O)ccc21 643583076 PBGOVTRAPOANOL-UHFFFAOYSA-N 458.549 5.618 0 40 JKAB CCCN1CCCCCCCN(C(=O)C[C@H]2CCCCO2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583389 SFSRRPJGDXZVQC-INOCPDNRSA-N 498.708 5.981 0 40 JKAB Cc1c(NC(=O)c2ccccc2I)cccc1-c1nc2ncccc2o1 828025 LBTKXQGGADQGNF-UHFFFAOYSA-N 455.255 5.055 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccc(Cl)c(C(F)(F)F)c1 873129 IJWRCVTUIQZDAI-UHFFFAOYSA-N 493.898 5.384 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1 877754 HBKRSOZAYUHXCG-UHFFFAOYSA-N 479.993 5.272 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3 888242 YOBVERHCAMHPKJ-UHFFFAOYSA-N 491.638 5.374 0 40 JKAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccs1 905427 VPBCEAVBKCSUMD-UHFFFAOYSA-N 471.007 5.779 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccccc1O 915833 IOMNCCWZSRMIGU-UHFFFAOYSA-N 474.586 5.305 0 40 JKAB C[C@@H](NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)c1ccccc1 920080 UGQVHZLJTQEOSA-CQSZACIVSA-N 475.492 5.251 0 40 JKAB CCc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 1096377 SNXUQLFGGYBSKJ-UHFFFAOYSA-N 450.604 5.004 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccc(C)cc2)c1 1331649 JULIVAIKDKVLSM-GDLZYMKVSA-N 496.632 5.893 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374197 MDZCAUWGRQHNDK-NDEPHWFRSA-N 492.627 5.067 0 40 JKAB CC(C)(C)c1ccccc1OCCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1827839 GTDPDODLKRBEJQ-UHFFFAOYSA-N 489.059 7.654 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CC[C@H](C(C)(C)C)C2 1944457 CTEZAHZDUQZJBK-ZDUSSCGKSA-N 484.445 6.400 0 40 JKAB COc1cc(OC)c(NC(=O)CCc2c(C)c3cc4c(C)coc4cc3oc2=O)cc1Cl 2094192 FNUXWCRRUJJDRG-UHFFFAOYSA-N 455.894 5.398 0 40 JKAB biogenic O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1Cc1ccccc1Cl 2149785 QXOFALVXPVUPOF-UIOOFZCWSA-N 483.999 5.291 0 40 JKAB biogenic CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC3=C(CCc4ccccc43)[C@H](c3ccc(C)cc3)N12 2181268 GOEZBEZLRPWGBA-SANMLTNESA-N 496.998 6.115 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)Nc5ccc(C)cc5)nnc4c23)CO1 2211388 GCGCWMIDGUDPIZ-QHCPKHFHSA-N 499.687 5.342 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3ccccc3Cl)O2)[C@H](c2cccs2)N2NC=NC2=N1 2250952 FSQMOUOZTXKFPW-SFTDATJTSA-N 453.354 5.859 0 40 JKAB Cc1cc(Sc2cc(C)nc3ccc(Br)cc23)c2cc(Br)ccc2n1 2253363 RUKSPDXBKPWJDK-UHFFFAOYSA-N 474.221 7.076 0 40 JKAB CCCCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)c2nc3ccccc3nc21 2276199 WPRVJSRPCSZZTM-UHFFFAOYSA-N 485.338 5.169 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)c1C 2340852 MCCADZYLAOSYML-UHFFFAOYSA-N 482.993 5.499 0 40 JKAB COc1cc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2C(C)(C)C)cc(OC)c1OC 2718627 HECDHEIGQNJGQO-UHFFFAOYSA-N 491.009 5.996 0 40 JKAB Cc1cccc(-n2nc(-c3ccc(Cl)c(Cl)c3)c(C)c2-c2ccc(Cl)c(Cl)c2)c1 2733422 AVHVVOVDWSTUBZ-UHFFFAOYSA-N 462.207 8.437 0 40 JKAB COc1ccc(-c2cc(Nc3ccccc3NC(=O)C(F)(F)F)n(C(=O)c3ccccc3)n2)cc1 3250244 GMQKWPRUAYCEMJ-UHFFFAOYSA-N 480.446 5.492 0 40 JKAB COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)Nc3cccc(Cl)c3)c3ccccc3n2)cc1OC 3282241 KWTADORCJKTVQG-MRXNPFEDSA-N 490.943 5.756 0 40 JKAB O=C(CCCOC(=O)c1c(Cl)ccc(Cl)c1Cl)c1ccc(Br)cc1 3332255 WJYODXBMISNCLE-UHFFFAOYSA-N 450.543 6.229 0 40 JKAB COc1cc(C(=O)OCC(=O)Nc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl 3332564 BIEPVLPKAHYGOF-UHFFFAOYSA-N 460.313 5.377 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N(C)c1ccccc1 3341428 BQUCJYHWGPPQNX-SFHVURJKSA-N 462.550 5.129 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](NC2CCCCC2)c2ccccc2)sc2c1CC[C@@H](C)C2 3342450 ITQYRERCWZDIJZ-UZUQRXQVSA-N 454.636 5.652 0 40 JKAB COC[C@@H](C)n1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nc2ccccc2c1=O 3367249 QLNKBXNMPOBPKM-GFCCVEGCSA-N 485.915 5.007 0 40 JKAB O=C(CCSc1nnc2scc(-c3ccccc3)n12)Nc1nc(-c2ccccc2)ns1 3672719 WAXCNRCYBQPJQS-UHFFFAOYSA-N 464.601 5.097 0 40 JKAB aggregator Cc1ccc2c(c1)O[C@](C)(c1ccc(C)cc1OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)CC2(C)C 3848542 MERJVGGRBFYUJM-OIFRRMEBSA-N 476.613 6.306 0 40 JKAB biogenic CCCCOC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(=S)OCCCC)cc2)cc1 4823121 DBOYIONYYSFMAV-UHFFFAOYSA-N 480.677 5.546 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 6296800 VKEXRMGXAHLWLJ-UHFFFAOYSA-N 482.565 5.591 0 40 JKAB CCOc1ccc(-c2nc(-c3ccc(F)cc3)c(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]2)cc1 8594697 NZVNSDSVFIWZBX-UHFFFAOYSA-N 491.544 5.741 0 40 JKAB CCOc1ccccc1NC(=O)COc1c(-c2ccc(Cl)cc2)oc2ccc(CC)cc2c1=O 8717921 WSNGFPWNXCPIPK-UHFFFAOYSA-N 477.944 6.092 0 40 JKAB COc1cccc2sc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)nc12 8830337 HVSPWFLNYUPLJA-UHFFFAOYSA-N 460.024 5.772 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2cc3ccccc3oc2=O)ccc1C 8832777 BXYXVGVJNJOQLV-UHFFFAOYSA-N 478.957 5.557 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@H]2c2ccccc2)cc1 8845558 NZXKMEWFJISLKB-AREMUKBSSA-N 453.542 5.196 0 40 JKAB CCCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1cccc(Oc2ccccc2)c1 8868307 YJMPNYFMUQSOEA-RUZDIDTESA-N 473.956 6.892 0 40 JKAB CN(C)c1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@H]4c2ccccc2)cc1 9089961 PGHOHMOYTWDUOB-RUZDIDTESA-N 469.548 6.296 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SCc3cccc(F)c3)c1C2 9116471 CXOOPWZUBLCLHJ-UHFFFAOYSA-N 463.509 5.606 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)cc1OC 9252390 ZBAZYZITMKZDLI-UHFFFAOYSA-N 491.594 5.599 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 9287711 RODNLFBPOWAIJX-UHFFFAOYSA-N 487.339 5.742 0 40 JKAB CCCSc1nnc(CNC(=O)c2c(F)cccc2Cl)n1-c1ccc(Br)cc1 9369019 HXQFCQWWTIWLIV-UHFFFAOYSA-N 483.794 5.254 0 40 JKAB Nc1ncc(-c2ccc(Br)cc2)c(-c2ccc(OCc3ccccc3F)cc2O)n1 9409888 MJRFOZFIHMSYCQ-UHFFFAOYSA-N 466.310 5.579 0 40 JKAB biogenic COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 9461958 KZMFGPBHVQUFNI-HRNYAPDYSA-N 483.959 5.648 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 9468194 YTYGWBDGVYCCLF-QFIPXVFZSA-N 477.611 5.383 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)o2)cc1C 9480910 OLYFPINIFFPRLI-IBGZPJMESA-N 486.597 5.575 0 40 JKAB COc1cc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)cc(OC)c1 9578237 GPXWUKHDIMVVGD-UHFFFAOYSA-N 496.589 5.463 0 40 JKAB CS(=O)(=O)N1CCCc2cc(-c3csc(-c4ccc(NC(=O)c5ccco5)cc4)n3)ccc21 9580118 YKGNMDUKZKKBJF-UHFFFAOYSA-N 479.583 5.035 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(C(C)C)cc2)cc1 10013989 OVOFCZUHQUTPIZ-AHWVRZQESA-N 477.402 6.823 0 40 JKAB CCC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(Cn4nnc5ccccc54)cc3)n2)cc1 11438058 KKAFRIURDZWUPM-UHFFFAOYSA-N 482.569 5.204 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1C1CCCCC1)c1ccccc1C 11980143 CCVNCOJUJWDMIU-UHFFFAOYSA-N 494.661 5.921 0 40 JKAB Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c12 12139495 MIQPIPFSIFHVJC-UHFFFAOYSA-N 479.989 7.319 0 40 JKAB O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)N1CCCc2ccccc21 12376616 FMBPDUKUPRIDAR-UHFFFAOYSA-N 481.543 6.175 0 40 JKAB O=C(CSC1=Nc2c(cnn2-c2ccc(Cl)cc2)C2=NCCCN12)Nc1ccccc1Cl 12390234 MKSJZXHCMJPAPT-UHFFFAOYSA-N 485.400 5.004 0 40 JKAB Cc1cc(N2CCCC2)ccc1NC(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12517329 ILKSKVPHBKFQEN-UHFFFAOYSA-N 468.619 5.098 0 40 JKAB C[C@@H]1CN(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)C[C@@H](C)O1 12546521 DCECQROJSLRWLM-DHIUTWEWSA-N 497.664 5.993 0 40 JKAB FC(F)Oc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 12561654 BYCNYUQRMKRZTO-RDPSFJRHSA-N 450.441 5.302 0 40 JKAB COc1cccc(-c2nc(CSc3nc4sccc4c(=O)n3-c3ccccc3)cs2)c1 12766792 JHWNYRZFTGELRZ-UHFFFAOYSA-N 463.609 5.872 0 40 JKAB Clc1ccc(Oc2cccc([C@H]3C[C@H](c4ccc(Br)cc4)Nc4ncnn43)c2)cc1 13097429 RWLWTXPUOCZRGA-FGZHOGPDSA-N 481.781 6.633 0 40 JKAB CCC[C@H](CNC(=O)CSc1nnc(-c2ccco2)n1C)c1ccc(Cl)cc1Cl 13164592 BHDOQLBRTLSKOX-CYBMUJFWSA-N 453.395 5.174 0 40 JKAB COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NC(c2ccccc2)c2ccccc2)cc1 13475793 OBCRCQZVJIRWMG-SZXQPVLSSA-N 462.549 5.372 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500958 FRMXDEQZWIZXQR-XMMPIXPASA-N 476.650 5.543 0 40 JKAB O=C(CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)N(c1ccccc1)c1ccccc1 13561633 KEVXOERZTLYDOC-UHFFFAOYSA-N 454.492 5.354 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713533 QPZSKQNOEPKEFO-MFWYUJQYSA-N 480.674 5.646 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C 13919098 RIXNFYQZWDGQAE-PFIOHWBWSA-N 498.748 7.804 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)c3)oc2c1 14278074 QEJDICQOIMJGHH-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)CNCC(C)C)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 15946551 QVCUEXXCOIFOFB-QGZVFWFLSA-N 471.667 5.344 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3c4[nH]c5c(C)cccc5c4[C@H]4CC[C@H](C(C)(C)C)C[C@@H]4[C@H]3C2=O)cc1 18202421 NDBYGEVBXBDENB-UQUNTIQFSA-N 470.613 6.318 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19935973 BKZHGWPMCGXEAA-HSZRJFAPSA-N 472.994 5.048 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N[C@H](C)c3ccc(Cl)cc3)cc2)cc1 20024257 IKBVEHMUSAPBQU-GOSISDBHSA-N 456.995 5.259 0 40 JKAB CCOc1cc(C(=O)Nc2ccc([C@@H]3OCC(C)(C)[C@H](C)O3)cc2)cc(OCC)c1OCC 20175659 VJRLNLUKCDDTOS-SSOJOUAXSA-N 457.567 5.595 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 20239751 YYDSSJBOJVIVOM-SANMLTNESA-N 462.640 5.291 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)c2C(=O)OC)C1 20581480 NQUCCCKTPIHCMA-HXOBKFHXSA-N 465.640 6.522 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)c(C)c1 20766977 WGZHNRFTLMOUOK-UHFFFAOYSA-N 452.551 5.145 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)C[C@H](C)O4)on2)sc2c1CCCC2 21786094 ZOJRLCXGDIULEG-ZDUSSCGKSA-N 452.532 5.034 0 40 JKAB C[C@@H](Sc1nnc(NC[C@H]2CCCO2)s1)c1nc(-c2cccc(C(F)(F)F)c2)no1 22226452 DZDAUCMQAYBIGH-ZWNOBZJWSA-N 457.503 5.051 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 22371947 CLHDWBPWQGJGHA-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)Cc2ccccc2Cl)cc1 22535954 DSDZJHQBYWLGRN-QFIPXVFZSA-N 499.076 5.642 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1OC 22578419 RJOHLGAIMTUPFT-SDNWHVSQSA-N 466.965 6.698 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1nc(-c2ccncc2)no1 23076087 LSSYOKNEJAOQBA-AWEZNQCLSA-N 462.485 5.511 0 40 JKAB COc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C(C)C)cc3)n2)c(OC)c1 23126835 IXISCYZQEURUMH-UHFFFAOYSA-N 499.614 5.431 0 40 JKAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2nnc(Cc3ccccc3)s2)cc1 23299079 OWWMAAXFDGSYOD-UHFFFAOYSA-N 481.581 5.302 0 40 JKAB CCCC(=O)c1c(-c2ccccc2)c2c3n(c(CNc4cc(Cl)ccc4C)nn13)CCCC2 27028084 RXDKNYPGIJEYNO-UHFFFAOYSA-N 461.009 6.696 0 40 JKAB Cc1cc(O[C@H](C)C(=O)N(Cc2ccc(Br)o2)c2ccccn2)cc(C)c1Cl 28286845 YRJQDPZDBRWXHV-OAHLLOKOSA-N 463.759 5.708 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ccc(COc3ccc(OC)cc3)o2)sc2c1CCC2 28526893 GXJIXVHIMAKLNM-UHFFFAOYSA-N 487.599 5.325 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1 32106991 SKFPMESJSBASPA-UHFFFAOYSA-N 454.511 5.178 0 40 JKAB Cc1ccc(C(=O)CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CCC(C)C)cc1 32944604 YWVBVQFBLWMXNN-UHFFFAOYSA-N 479.646 5.112 0 40 JKAB CCOc1cccc2c1O[C@@H](c1ccc(C(=O)OC)cc1)N1N=C(c3cccc(OC)c3)C[C@H]21 34138830 ZEYUXIUTLKEMRU-BVAGGSTKSA-N 458.514 5.123 0 40 JKAB Clc1ccc2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1[C@@H](c1ccccc1Cl)O2 35085414 QXVWPEUVPBDJGE-RBBKRZOGSA-N 474.185 6.998 0 40 JKAB CCc1ccc(Cn2c(=O)c3sccc3n3c(SCc4ccccc4F)nnc23)cc1 35529646 MIFDPJLZYZCVGI-UHFFFAOYSA-N 450.564 5.148 0 40 JKAB Cc1ccc(-c2nc(C)c(-c3cc(C(=O)N4CCN(c5cc(C)ccc5C)CC4)[nH]n3)s2)cc1 38486714 WVMZRQHUFKMZOD-UHFFFAOYSA-N 471.630 5.396 0 40 JKAB O=C([C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N(Cc1ccccc1)Cc1ccccc1 38833086 QPGJOYLWAAGLFD-XMMPIXPASA-N 467.440 6.434 0 40 JKAB CCOC(=O)CSc1ncc(-c2ccc(Br)cc2)n1-c1cccc(Cl)c1 44087432 QNCYZIDMBMUKRH-UHFFFAOYSA-N 451.773 5.610 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)c1ccccc1 44846108 QGUNQSMOLATOFV-YTMVLYRLSA-N 482.605 5.882 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccc(Cl)cc3)sc2-c2ccc(OC)cc2)cc1 59464312 FJJPWXHODUNIKW-UHFFFAOYSA-N 450.947 6.400 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)S/C2=C\c2ccccc2Cl)cc1 59690654 MXTLMNNTZKVLPF-AUAXKSBWSA-N 473.985 6.806 0 40 JKAB CC(C)(C)c1ccc(COc2ccc(Br)cc2/C=C/C(=O)NCCCC(=O)O)cc1 62715283 LKSQKEURAYDRMU-MDWZMJQESA-N 474.395 5.320 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1 62728455 AJSIDDGMDFIOJW-UHFFFAOYSA-N 496.611 5.445 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Br)c(C)c4)nccn3n2)cc1 67290573 PJOFSDDGLFUSAZ-UHFFFAOYSA-N 497.418 5.597 0 40 JKAB COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2ccc3ccccc3c2O)cc1OC1CCCC1 70017565 NRTRBMBROVCDNI-QHCPKHFHSA-N 474.557 5.119 0 40 JKAB COc1cc(OC)c(NC(=O)[C@H]2CCCN(c3ccc(-c4ccc(C)c(C)c4)nn3)C2)cc1Cl 96097167 GFZWZGSJRILNIM-IBGZPJMESA-N 480.996 5.286 0 40 JKAB C[C@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)OCC(=O)N3C[C@@H](C)O[C@H](C)C3)c2C1 96398503 IUNYWLBEPKSFKE-VEVGFYHBSA-N 484.596 5.150 0 40 JKAB O=C(c1ccc(F)cc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 96398785 LNIRCDWVPBPTSN-LROMKLCASA-N 479.382 7.569 0 40 JKAB COc1ccccc1C(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2 101009979 QGXZZAJDKAZLRG-OAQYLSRUSA-N 492.366 5.902 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)c1 101132579 CAHOWNPGUUDXQL-AAULQTLXSA-N 480.674 5.502 0 40 JKAB Cc1ccc([C@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)cc1 102523818 AMWVGTBSLOIBQC-CHJDUVSTSA-N 480.564 6.410 0 40 JKAB Cc1cc(C)c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc45)[C@H]3C2=O)c(C)c1 102707710 WHEUFGRVKOTSBF-FPNNDXFKSA-N 462.549 5.816 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@H](c3ccccc3Cl)C2=C(O)C1 102878344 OFBBGOLSKQWKIX-MUUNZHRXSA-N 471.000 7.375 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=S)Nc3ccccc3)[C@H](c3ccc(Cl)cc3)C2=C(O)C1 102928194 VNJIPCSQYDSEMQ-AREMUKBSSA-N 488.056 8.003 0 40 JKAB O=C1c2ccccc2C(=O)N1CC[PH](C1CCCCC1)(C1CCCCC1)C1CCCCC1 103836822 AEKGEKPMADOQBX-UHFFFAOYSA-N 455.623 7.031 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(Cl)c1OC 106723966 YXEJBJASUZQJJD-YVLHZVERSA-N 482.783 5.746 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(Br)c2)cc1 108162054 BQURKYKPJDZBOB-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1 113965058 CFKVJGDJHQXAAW-QFIPXVFZSA-N 464.631 5.377 0 40 JKAB BrC1(Br)[C@H]2CC[C@H]3[C@@H](CC[C@@H]21)C3(Br)Br 169795517 CBZFVWOOXISXFJ-DKXJUACHSA-N 451.822 5.025 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O)Nc1ccc(F)cc1 210809847 QGMSHUGCKNAKNL-HYARGMPZSA-N 462.502 5.080 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc2ccccc2c1 222755406 LMTSJMUSWNJWKF-UHFFFAOYSA-N 499.419 5.658 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 222819719 RIWMMAJHEJRRFJ-IBGZPJMESA-N 451.010 5.758 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222905964 ZFWUTEYWLURMNW-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223071980 IFRGJCGREJVVOW-LEWJYISDSA-N 462.402 5.657 0 40 JKAB CC[C@@H](NC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc2c(c1)CCCC2 223104255 ZBVXHVRQSXHKIN-RUZDIDTESA-N 459.461 6.352 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(CC)cc1 223309224 NEQRVJPMMOQSEJ-MHZLTWQESA-N 477.048 5.611 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1C(C)C 223349738 BDBUOWCKRYHVJS-SFHVURJKSA-N 477.476 6.523 0 40 JKAB O=C(NCCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223357113 PYEKMZXWGLYKFX-HKBQPEDESA-N 476.620 5.748 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 223362171 QANQUYOGDYGWHK-NEKDWFFYSA-N 491.075 6.136 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1C(C)C 223364532 SKIKLVKZHFOOFL-NRFANRHFSA-N 474.667 5.167 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 223422017 IZKQBQZVHPIPGA-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223424694 CIJFKTGOABPSSV-HHHXNRCGSA-N 463.021 5.815 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223466223 NJJKRYHEISSJTP-QGZVFWFLSA-N 497.488 5.569 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccncc1 223514043 SAEOHPRYSFJOHP-PKTZIBPZSA-N 481.408 6.216 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223730842 HRNVMUZCHYFKFH-SANMLTNESA-N 450.667 5.949 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCC2CCCCC2)cc1 223767702 NSQFOSMYCNKENC-UHFFFAOYSA-N 476.642 5.701 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 223815272 NIGHNWURMPNNMR-FQRUVTKNSA-N 497.466 6.091 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1 223852977 JVHOVSIRZXTSDM-DNQXCXABSA-N 459.596 6.017 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1S(=O)(=O)Nc1ccccc1 223938947 PCHOWZOJFBYVCP-UHFFFAOYSA-N 456.523 5.948 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)c1 224276871 XPXWRZJRNOFMCA-IZZNHLLZSA-N 454.599 5.675 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 224312572 MWFOGIGHQMQSCA-FQEVSTJZSA-N 453.435 5.170 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)c(C)c1 224318745 LHVKPCUYJCYDPN-AREMUKBSSA-N 497.010 5.333 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1CSc1ccccc1 224330608 TTZLRSOAIZQSSJ-UHFFFAOYSA-N 475.997 7.686 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 224352405 UQNHDRVMPCHNJR-DEOSSOPVSA-N 491.459 6.019 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 224378678 DQKKXHGYLXJQKE-RPBOFIJWSA-N 474.033 6.221 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224396081 CDMMYYOVHMUILF-ZEQRLZLVSA-N 461.587 6.450 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 224446366 KWYVZFLXCPELTO-PKTZIBPZSA-N 484.383 6.965 0 40 JKAB CC(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1 224627903 KFPQDYQJIQHCRT-IZZNHLLZSA-N 454.599 6.433 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224641104 DKCHJPNDBKVTFY-QHCPKHFHSA-N 461.433 5.445 0 40 JKAB CCOc1ccccc1N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 224698970 FKKQZRNADPBILG-UHFFFAOYSA-N 466.559 5.170 0 40 JKAB Cc1cc(C)c(N(CCCC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)c(C)c1 224824799 WIOKMCHVEXKNMS-UHFFFAOYSA-N 450.604 5.049 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n(-c2ccccc2)c1C 225059969 ZUQTYQIXPMRMES-URLMMPGGSA-N 495.696 6.272 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225300638 PXVQQBYCABYNDY-OAQYLSRUSA-N 499.866 5.976 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C 225323833 BABCYFBXKJEEGW-AREMUKBSSA-N 494.676 5.628 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 225588704 DSNBBNVDKRMIQM-MBSDFSHPSA-N 477.070 5.304 0 40 JKAB CCOc1cc(-c2nnc(N)o2)cc(I)c1OCc1cccc2ccccc12 226325596 ZBFXVJHBKBRBDX-UHFFFAOYSA-N 487.297 5.054 0 40 JKAB O=C(c1cccc(Cl)c1F)N1CCC(Cc2ccnc(Nc3cc(C4CC4)n[nH]3)c2)CC1 257276577 NUJAIOPHKGKCMC-UHFFFAOYSA-N 453.949 5.313 0 40 JKAB CC1(C(=O)N2CCC[C@H](c3cccc(Cc4ccccc4F)n3)C2)CCN(C2CCCC2)CC1 257281593 OQAMKRGTORTYQY-QHCPKHFHSA-N 463.641 5.562 0 40 JKAB Cc1nc2cc(C(=O)N(CCC(=O)O)CCc3cccc(Cl)c3)ccc2n1Cc1ccccc1 257325412 WSVBMJLELZZPHY-UHFFFAOYSA-N 475.976 5.206 0 40 JKAB CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 263609946 VQLULFBGTFJDEB-GVKXWDORSA-N 454.739 8.372 0 40 JKAB biogenic Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2C)c1 408546748 UYTKIGOHXBTHEY-UHFFFAOYSA-N 491.382 5.567 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)ccc21 408617600 HGWNQAUKPLSQIA-UHFFFAOYSA-N 490.412 5.526 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(-c4ccccc4)[nH]c4ccccc34)C(=O)O)o2)c1 408632430 IVDHUTPNGSAWSC-HAHDFKILSA-N 499.548 6.120 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)c(C)c1 408639253 FIUOAPNGKCKGHM-QHCPKHFHSA-N 450.538 6.241 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cccc(C(=O)Nc4ccccc4)c3)c2c1 408680473 HVVPVQSPTSGELB-UHFFFAOYSA-N 491.978 7.368 0 40 JKAB Cc1c(F)cccc1NC(=O)CSc1nnc([C@H](C)Oc2ccc(Cl)cc2Cl)o1 409004576 BSGAJRSXVOIYRX-NSHDSACASA-N 456.326 5.695 0 40 JKAB CCOc1ccc(C2=N/C(=C/c3cccc(OCc4ccc(Cl)cc4Cl)c3)C(=O)O2)cc1 409066005 JSNGTKFQIXQVPS-YDZHTSKRSA-N 468.336 6.316 0 40 JKAB CCCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)NC1=S 409091608 QHVMUFXHZLUEDS-MFOYZWKCSA-N 495.826 5.158 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccc(Cl)cc2)cc1 409102475 AEIYPVZZPSHMTM-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(CC)cc2)cc1 409105043 HZRCMABTEMLZMY-UHFFFAOYSA-N 472.614 5.550 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 409121596 WYHCRAQSKJJHPB-DEOSSOPVSA-N 471.409 6.062 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccccc2C(F)(F)F)cc1 409177131 BPRCPROKHIGIRW-HHHXNRCGSA-N 472.510 7.380 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1 409178982 LZCXDFRQNYJVEK-UHFFFAOYSA-N 472.994 5.053 0 40 JKAB Cc1ccc(C(C)C)c(OCCn2cc(C(=S)N3CCC(C(N)=O)CC3)c3ccccc32)c1 409206716 WCABPZZKGJCULS-UHFFFAOYSA-N 463.647 5.025 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(F)c3)cc2Br)C1=O 409237393 WKEDCFCVDWASAS-VXLYETTFSA-N 480.355 5.622 0 40 JKAB CCOc1cc(Cl)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC 409239624 ZSRCHMLIYYZWEW-GIJQJNRQSA-N 481.357 5.076 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1 409243821 UTLDSAPYCQGUHV-OEAKJJBVSA-N 476.960 5.719 0 40 JKAB CCC[C@H](C)NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409321730 JBYOVHXYHTYGTK-AWEZNQCLSA-N 477.841 5.143 0 40 JKAB Cc1cccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccc(Cl)cc2)c1 409380522 GACXWELKEBWPBL-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc(F)c(Cl)c1 409385889 KUWUHTTVVGOIME-UHFFFAOYSA-N 454.914 5.163 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cc(C)cc1C)c1ccc(C)cc1 409390678 UYCWXGUQYIGPGO-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB Cc1ccc(C(=O)O)cc1NC(=O)c1ccc2c(c1)[C@@H]1O[C@H](C)CC[C@H]1[C@](C)(CCCC(C)C)O2 585263347 ZMTMXTQTEHIJKH-SNQQJAGXSA-N 479.617 6.779 0 40 JKAB CC(C)c1ccc(CN2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)cc1 643565307 CBMAIXGKGFMWOW-UHFFFAOYSA-N 495.019 6.105 0 40 JKAB CCN(CCO)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CCC(C)(C)C)CCCCCO2 643575766 PCGZNYNKLXGCES-UHFFFAOYSA-N 480.693 5.533 0 40 JKAB O=C(OC[C@@H]1[C@@H](COC(=O)c2ccc(Cl)s2)C1(Cl)Cl)c1ccc(Cl)s1 703425 QHHFHZPUHGWOGQ-HTQZYQBOSA-N 460.187 5.550 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)cc1 837007 IAHUIMFCABDZDG-HNNXBMFYSA-N 475.608 5.202 0 40 JKAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1)Nc1c(Cl)cc(Cl)cc1Cl 857099 GTQSQFIPDRALKT-UHFFFAOYSA-N 473.765 5.069 0 40 JKAB COc1ccc(-n2c(CNc3ccccc3Cl)nnc2S[C@H](C)C(=O)Nc2ccccc2)cc1 917393 NLWKSYPBBWCDMM-QGZVFWFLSA-N 494.020 5.661 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C(C)(C)C)C4)cc1 933062 JKGXOGKQRIALEF-OAHLLOKOSA-N 468.648 5.532 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCc2ccccc2C1 999624 VEBWMBOGKXONRE-MSOLQXFVSA-N 460.887 5.395 0 40 JKAB CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 1058679 UEVYVTDXFDLWRS-UHFFFAOYSA-N 487.600 6.700 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3F)o2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 1411655 BEFPJBYPYFLHQU-IFRROFPPSA-N 492.311 6.358 0 40 JKAB NC(=O)/C(=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)NC(=O)c1ccccc1 1729829 JDHUAPIJAWWZQV-ITYLOYPMSA-N 478.548 5.101 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c(C)c1 2074017 MDQIARKMMJMHHH-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3ccccc32)cc(Br)c1OCc1ccccc1Cl 2091324 YBQWEGSCQAMLHO-WQRHYEAKSA-N 484.777 6.573 0 40 JKAB CC(C)(C)OC(=O)N[C@H](C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)c1ccccc1 2139130 MNZSDCRTAMLNQH-VWLOTQADSA-N 487.508 5.337 0 40 JKAB biogenic COc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 2177980 KNGLIKQMCWDANR-HNNXBMFYSA-N 495.244 7.194 0 40 JKAB CCOC(=O)c1c(CN2CCCC[C@H]2C)n(-c2ccccc2)c2cc(Br)c(OC)cc12 2192331 BJDDTLCRMPWATN-QGZVFWFLSA-N 485.422 5.953 0 40 JKAB CCCn1c(SCC(=O)N(CC)CC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2248511 XMPHEOPDMBXNMR-UHFFFAOYSA-N 453.652 5.039 0 40 JKAB CCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc(OC)c2)c2ccccc2)C[C@@H]1C 2250682 NQDOWQKQMNQWID-DWACAAAGSA-N 470.613 6.789 0 40 JKAB COc1cccc(-n2c(SCc3ccccc3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)c1 2251211 PUHGJNKFSYMUCR-UHFFFAOYSA-N 480.633 6.568 0 40 JKAB CCOC(=O)c1c(C)n(CCc2ccccc2)c2ccc(OCC(=O)Nc3ccc(C)cc3)cc12 2253319 OOTMGCAEEUAMDC-UHFFFAOYSA-N 470.569 5.695 0 40 JKAB COc1ccc(OC)c(-n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 2258670 XKGNFJPZUPUQHJ-UHFFFAOYSA-N 473.920 5.079 0 40 JKAB CCCCn1c(=O)c2c3c(sc2n2c(SCC(=O)c4ccccc4)nnc12)CCCCC3 2279746 BTSRXHBXOMCMQT-UHFFFAOYSA-N 466.632 5.150 0 40 JKAB Cc1cc(NC(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)n(-c2ccccc2)n1 2327771 RBYNBBQFPNVQNZ-UHFFFAOYSA-N 476.808 5.497 0 40 JKAB Cc1ccc2c(CSc3ncnc4scc(-c5ccc(Cl)cc5)c34)cc(=O)oc2c1 2655137 MQPHZSRCLZOKMA-UHFFFAOYSA-N 450.972 6.719 0 40 JKAB O=C(CC1(c2ccccc2)C2CC3CC(C2)CC1C3)NCCOC(=O)c1ccc(Cl)cc1Cl 3125728 WYCAKSHBLVNSHY-UHFFFAOYSA-N 486.439 6.051 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)c1 3225052 QMSRKONWDXXTCI-UHFFFAOYSA-N 456.420 5.447 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)Nc4nnc(C5CC5)s4)c4ccccc4n3)ccc2c1 3225612 ACPLSFCCPMDESV-UHFFFAOYSA-N 452.539 6.045 0 40 JKAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1OC 3234566 PHVRJZGJERHZFX-AWNIVKPZSA-N 488.565 5.484 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)C(c1ccccc1)c1ccccc1 3252967 MRPNMOVGJKWPGK-AREMUKBSSA-N 489.493 6.761 0 40 JKAB CCc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 3284814 MQUBRAULMYDNKW-INIZCTEOSA-N 497.451 6.923 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)nnc2-c2ccccc2)cc1 3292767 KWGPPKHEMACRGY-IDISGSTGSA-N 476.646 5.462 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)c1ccc(OC(F)F)cc1 3321648 XTJSNYIWHNGAOL-UHFFFAOYSA-N 489.906 6.303 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 3420939 YXJDHUOBYCBFNC-UHFFFAOYSA-N 498.567 5.051 0 40 JKAB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Br)cc2)n2c(nc3ccccc32)N1 4767868 BBCDAEWLAACARF-QFIPXVFZSA-N 466.379 5.964 0 40 JKAB Cc1ccc(NC(=S)N(CCc2ccccc2C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6245270 SAGFTRAWKIYGCT-UHFFFAOYSA-N 485.609 5.315 0 40 JKAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1 6409850 NWVJHKHORNLEJT-NDEPHWFRSA-N 496.659 5.372 0 40 JKAB Fc1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 8426411 LOXAKXTYWBNBCL-UHFFFAOYSA-N 456.524 7.403 0 40 JKAB CC(C)Cc1ccc([C@@H](C)c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2-c2ccccc2)cc1 8815618 IRILZWFNRZAZAY-PKTZIBPZSA-N 498.696 6.587 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3cccc4c(Cl)cccc34)cc2)cc1 8832310 PCHXMBBCEVBKHZ-UHFFFAOYSA-N 456.973 7.295 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)c(O)c1 8833065 JUFQLWVXHODTMP-UHFFFAOYSA-N 475.570 5.768 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)OCc3ccccc3)nn2)s1 8875841 YHSBWGKDNIEYBZ-UHFFFAOYSA-N 463.584 5.420 0 40 JKAB CCc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2CCc2ccccc2)cc1 8914764 XYPUFJYNUQSRQN-UHFFFAOYSA-N 467.616 7.942 0 40 JKAB Cc1ccc(NC(=O)N(O)[C@H]2N(c3ccc(C)cc3)C(=O)N(CCc3ccccc3)C2(C)C)cc1 8926388 YOHAPPPVDNVTBW-RUZDIDTESA-N 472.589 5.816 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c2ccccc12)N1CCC[C@H]1c1ccc2c(c1)OCCO2 8945211 JSSRRBOKYUSKIA-QHCPKHFHSA-N 483.593 5.524 0 40 JKAB CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 8952454 IZEUIYYDWBKERE-ROSXAHHJSA-N 454.739 8.372 0 40 JKAB biogenic Cc1ccccc1-n1c(SCC(=O)Nc2c(C)nn(C)c2C)nnc1-c1ccc(C(C)(C)C)cc1 9125438 YKTUVTBESWKFHS-UHFFFAOYSA-N 488.661 5.621 0 40 JKAB O=C(Cn1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)Nc1ccccc1 9262342 YNZHTHBVANLOMZ-LPYMAVHISA-N 470.916 5.031 0 40 JKAB O=C(Cc1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccccc1F 9264949 MRMZFLUCMIKDHJ-UHFFFAOYSA-N 480.952 5.216 0 40 JKAB COc1cc(/C=C\C(=O)Nc2c(C(=O)Nc3ccc(F)cc3)oc3ccccc23)cc(OC)c1OC 9344285 GCOXKBNDLFLEHS-JYRVWZFOSA-N 490.487 5.502 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccc(Cc3ccccc3)cc2)s1)Nc1ccccc1F 9365865 XRUMGKHWQXFLOI-UHFFFAOYSA-N 478.574 5.251 0 40 JKAB Cc1ccc(-n2c(SCc3cccc(Br)c3)nnc2-c2ccc(Cl)cc2)cc1 9424432 MCZGQVTWXDEFFC-UHFFFAOYSA-N 470.823 6.951 0 40 JKAB COc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3cc4ccc(C)cc4nc3Cl)C2)cc1 9432071 QSKWFHOPMMCWOA-QFIPXVFZSA-N 461.974 6.258 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(-c2ccccc2)n1C 9453484 ORTLDRGGFVUVPD-UHFFFAOYSA-N 478.599 5.118 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3Cl)n2Cc2ccco2)c1 9499514 YDGWOVNGRVUSSJ-UHFFFAOYSA-N 482.993 5.596 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4cccs4)nc13)O2 9580443 DKNRIWRDCCNXTI-HXUWFJFHSA-N 463.526 5.028 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)N1CCC(c2ccccc2)=N1 9725142 AWXVCPKLLOZXTA-UHFFFAOYSA-N 466.010 5.442 0 40 JKAB C[C@H](NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)c1ccco1 9745087 RPJLFWSIOUNYKD-INIZCTEOSA-N 452.967 5.074 0 40 JKAB O=C(O)c1cc(NCc2ccc(OCc3ccc(Cl)cc3)cc2)ccc1N1CCOCC1 9892659 HKNQOIAICLSSBO-UHFFFAOYSA-N 452.938 5.066 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)c4ccccc4I)cc3)oc2cc1C 10120306 CRIJOIAOWTUDSD-UHFFFAOYSA-N 482.321 5.646 0 40 JKAB O=C(c1ccccc1)[C@@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccccc1 11363404 XDJVSQFWIVCEMI-OFVILXPXSA-N 456.567 5.292 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccccc2SCc2csc(C)n2)cc(C(=O)OCC)c1 11558076 JGSSHDWBXUEDRN-UHFFFAOYSA-N 484.599 5.350 0 40 JKAB COc1ccc(-c2c(C)c3cc(OCC(=O)c4ccc(Cl)cc4)ccc3oc2=O)cc1OC 11866227 BUWWWRYVAITXSQ-UHFFFAOYSA-N 464.901 5.701 0 40 JKAB biogenic CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OCC)c2O[C@@H]3c2ccc(OCC)cc2)cc1 12195979 CVKHGZZVECRWBC-LBNVMWSVSA-N 458.558 6.125 0 40 JKAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3ccc(C)c(F)c3)[nH]2)cc1 12252198 RVKDLRGASXQBPH-UHFFFAOYSA-N 495.601 5.396 0 40 JKAB COc1ccc(-c2[nH]nc3c2[C@@H](c2cccc(O)c2)N(CCc2c[nH]c4ccc(OC)cc24)C3=O)cc1 12323808 NWNMFKRLMYFRCS-MUUNZHRXSA-N 494.551 5.069 0 40 JKAB Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1 12342262 JYRWVINTDNUTIR-UHFFFAOYSA-N 454.313 5.018 0 40 JKAB CCOc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(Br)cc1)=N2 12484915 NDJHLLRBKKAOPE-UHFFFAOYSA-N 463.379 5.348 0 40 JKAB Cc1ccc(NC(=O)[C@H](Nc2ccc(-c3nnc4n3CCCCC4)cc2)c2ccccc2)cc1 12543321 DCFJSIJWVOZCPB-AREMUKBSSA-N 451.574 5.772 0 40 JKAB COc1ccc([C@H](CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCCCC2)cc1 12644199 KJMNZXIHCREPBZ-FQEVSTJZSA-N 474.445 5.690 0 40 JKAB CC(=O)N[C@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 12863398 QOQFATCOQCUIQF-BCLGWTNOSA-N 497.676 5.250 0 40 JKAB biogenic COc1ccccc1[C@@H]1CN2C(=O)N(c3ccccc3F)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12874972 IWSCNXUEWXOIMF-MYUZEXMDSA-N 455.489 5.145 0 40 JKAB biogenic Cc1cc2oc(=O)cc(CSc3nnc(-c4ccoc4C)n3-c3ccccc3)c2cc1Cl 13013946 UQBNLNCCNYOQTB-UHFFFAOYSA-N 463.946 6.196 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCC2=CCCCC2)c1 13031506 VQDQUQYGEYQHFU-LJQANCHMSA-N 475.614 5.609 0 40 JKAB Cc1cc(C)c(C)c(C(=O)COC(=O)c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)c1C 13059917 SZYRXQMNXDBVGB-WOJBJXKFSA-N 465.590 5.128 0 40 JKAB Cc1ccc(-c2nn(CN3CCC[C@H]3c3nc4ccccc4s3)c(=S)n2-c2ccc(C)cc2)cc1 13070326 ALRAAJOBJPDHKB-DEOSSOPVSA-N 497.693 7.091 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)N(C)CC(=O)Nc4ccccc4Cl)cc3)sc2c1 13095569 FNUCDHIGXDWLLV-QGZVFWFLSA-N 493.032 5.823 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)cc1)Cn1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=S 13097948 RBANYUZJQXHAOD-UHFFFAOYSA-N 499.974 5.530 0 40 JKAB CN(C)c1ccc([C@H](CNc2nc(-c3cccnc3)nc3ccccc23)c2c[nH]c3ccccc23)cc1 13099020 HVDOQHFRMWXWCT-SANMLTNESA-N 484.607 6.483 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1 13101756 USMUSFAVQMIKLC-GOSISDBHSA-N 478.614 5.385 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2F)c1 13497972 BOMQAFYODOJHOH-VWLOTQADSA-N 466.578 5.272 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 13498011 SNHCHBGLUZJYRX-XMMPIXPASA-N 468.644 5.190 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500354 CSRDNUBFMNBMPT-VWLOTQADSA-N 490.627 5.507 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1Cl)Cc1cc2cccc(C)c2[nH]c1=O 13500708 VRYIBDCOJZGGQZ-HSZRJFAPSA-N 493.055 5.775 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1ccc(OC)cc1 13502112 ZYEPHIDJXUFJGH-MHZLTWQESA-N 487.600 5.326 0 40 JKAB C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 13632398 VQLLGFDJTUFGPP-QGZVFWFLSA-N 450.966 6.296 0 40 JKAB C[C@H]1C[C@@H](N(C(=O)/C=C/c2ccccc2)c2ccccc2)c2ccccc2N1C(=O)/C=C/c1ccccc1 13756539 VSAWJOXPMYNXRQ-HRZWHNCNSA-N 498.626 7.313 0 40 JKAB CCc1ccc(Nc2nc(NCC(=O)Nc3ccccc3F)nc(Nc3ccc(CC)cc3)n2)cc1 13838382 ARIQVJWEOHHTNA-UHFFFAOYSA-N 485.567 5.673 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)n2)c(OC)c1 14085596 ZXINNTGCUZHJES-UHFFFAOYSA-N 497.646 5.795 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)o1)Nc1ccccc1C(=O)NCCc1ccccc1 14141922 JNJMFXHSEOWIIE-UHFFFAOYSA-N 492.988 5.093 0 40 JKAB COc1ccc(-c2nc(CC(=O)Nc3ccc(OC)c(-c4ccc(OC)cc4)c3)cs2)cc1 14228132 GRBCOYJCDKOIJN-UHFFFAOYSA-N 460.555 5.684 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3n2)cc1 14275791 UWDSCQKDKCVORP-XNTDXEJSSA-N 483.641 5.941 0 40 JKAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 14291354 FYCUDFKBAJHFJC-UHFFFAOYSA-N 465.922 5.336 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2-c2ccccc2)cc1 16788757 JHQJNYQNXJPEMU-UHFFFAOYSA-N 492.604 6.766 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C(C)C)c(Br)c1 16798197 MHSFWXONZFRJIR-CYBMUJFWSA-N 494.842 5.821 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(Cl)c(C)c3)CC2=O)c1 16902472 INWLGAILIJSKCW-IBGZPJMESA-N 475.976 5.606 0 40 JKAB Cc1ccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3-c2ccccc2)cc1 17042416 PSBXAKPRNYVOJG-UHFFFAOYSA-N 474.612 6.327 0 40 JKAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N[C@H](C)c1ccc(Cl)cc1 20022089 JWOURZGNNHNRPL-LJQANCHMSA-N 499.032 5.046 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 20106240 VVKXCBGTEOCGGC-WTYVLRPYSA-N 474.626 5.393 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1 20458448 CQNKKBXDJVZUGS-HNNXBMFYSA-N 479.385 5.509 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)n1 20479477 ZHPYFYGWDOHUJK-UHFFFAOYSA-N 455.128 6.200 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1OC 21005593 SACZSYIPJFMKGE-RUZDIDTESA-N 455.514 5.043 0 40 JKAB N[C@@H](CC(=O)O)[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc2ccccc2c1 21302196 IUFMAMASIBVSGZ-XTEPFMGCSA-N 451.522 5.081 0 40 JKAB Cc1ccc(-c2noc(CN(C(=O)c3cccc(OCc4ccccc4Cl)c3)C(C)(C)C)n2)cc1 22255452 QVUCZLNVPIRECV-UHFFFAOYSA-N 490.003 6.718 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)COc2cccc(C)c2)cc1 22708038 SQRSWBGIKLUIFJ-UHFFFAOYSA-N 472.368 6.091 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)Cc1csc(-c2ccco2)n1 22962575 FPTVUBTZMYMWCO-UHFFFAOYSA-N 491.569 5.634 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)N(CCc2ccccc2)Cc2cccs2)cc1 23229137 HPSUEEMNAUODCY-UHFFFAOYSA-N 460.599 5.746 0 40 JKAB CC(=O)N(c1nc(COC(=O)c2ccc(N3CCCC3=O)cc2)cs1)c1c(C)cc(C)cc1Cl 25042733 TUNBLDRMWIJRJR-UHFFFAOYSA-N 498.004 5.582 0 40 JKAB O=C(CSCc1cc(=O)n2ccsc2n1)Nc1ccccc1Oc1ccccc1Cl 26558965 IIQBXPLIEVRSOO-UHFFFAOYSA-N 457.964 5.074 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)N2C(=N1)SC[C@]2(O)N(c1ccccc1)C(C)C 26570637 AECAFTBYXLTOEZ-UHSQPCAPSA-N 498.652 5.620 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)COc3ccc(CCC)cc3)c2C(=O)OC)cc1 27563896 CWVHVQHHZQYDBB-UHFFFAOYSA-N 467.587 5.961 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccccc1 32616803 DCFNHYAOXJVTGD-RUZDIDTESA-N 453.973 6.951 0 40 JKAB Cc1ccc(NC(=O)Cn2c([C@H](C)NC(=O)c3ccc(Cl)cc3Cl)nc3ccccc32)c(F)c1 32888247 ZLFFUYCITAOQSX-HNNXBMFYSA-N 499.373 5.920 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc(Cl)c3)cc2s1)Nc1ccc(F)cc1 33000603 AIEFXACVDPDOPG-UHFFFAOYSA-N 471.966 6.072 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1CC 33278138 GGQVMDLVVPGAAS-UHFFFAOYSA-N 465.600 5.274 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)N2C(=N1)SC[C@@]2(O)N(c1ccccc1)C(C)C 35005982 AECAFTBYXLTOEZ-LITSAYRRSA-N 498.652 5.620 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)Cn1cnc2c(-c3ccc(C)cc3)csc2c1=O 38652100 AQSLMXJQZRUWTG-UHFFFAOYSA-N 453.951 5.043 0 40 JKAB O=C(CSc1ncc(-c2cccc(Br)c2)o1)Nc1ccc(Br)cc1F 45943367 VDAGWTWDWXCXKD-UHFFFAOYSA-N 486.160 5.737 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2C)n1 46086023 FCHIULWVQXUSAX-NRFANRHFSA-N 483.037 5.229 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3nnc(SCc4ccc(C)cc4)s3)no2)cc1OC 46086403 RJPHOKWXENSMGY-UHFFFAOYSA-N 468.560 5.063 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641689 BBFOWOUAWORALJ-SANMLTNESA-N 488.611 5.539 0 40 JKAB CC(C)c1ccc(C(=O)Cc2cc3cc(Br)cc(Br)c3oc2=O)cc1 59474332 OOSWBBUUJHMXBX-UHFFFAOYSA-N 464.153 5.867 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1scc(-c2ccc(Cl)cc2)c1-n1cccc1 64872367 LJVQLHXSYNSVOR-UHFFFAOYSA-N 462.880 7.010 0 40 JKAB CN(C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)c1cccc(Cl)c1 67216641 OISSWHWTVUHDCU-UHFFFAOYSA-N 476.410 5.509 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)c1cccc(C)c1 67217615 ZVSXRPOVAXDLKX-UHFFFAOYSA-N 471.554 5.179 0 40 JKAB CCc1ccccc1N(C(C)=O)c1nc(CN2CCN(Cc3nc4ccccc4s3)CC2)cs1 95939037 IKAXJNHCLQOOPF-UHFFFAOYSA-N 491.686 5.318 0 40 JKAB CCN(CC)c1ccc([C@@H]2CC3=Nc4ccccc4N[C@@H](c4ccc(F)cc4)C3=C(O)C2)cc1 100425480 NOLRJCSKJIXVGV-PBBNMVCDSA-N 455.577 7.301 0 40 JKAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)cc1 101176083 GWYMEFLNMYFRLW-SDHOMARFSA-N 456.542 5.044 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1 102271286 NZBGDNBYTUUXKP-HVRNZWLGSA-N 496.991 5.007 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 104385951 CMFBUDJRUJPXQM-SMOQUIODSA-N 488.840 6.784 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1OCc1cccc(C)c1 106719549 IIFJNBQKRLUAIL-QRQIAZFYSA-N 495.600 6.972 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccccc2OC)cc1OCc1ccccc1 108109595 TXLDEKKCGCOCBC-UHFFFAOYSA-N 456.336 5.688 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc3c(c2)OCCO3)N2C[C@H](C)C[C@@H](C)C2)c1C 110543015 XRXVBSQYFGNTKU-RYUVBPIJSA-N 480.630 6.049 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@@H](C(C)=O)[C@H]([C@@H]5CCCCC5=O)C[C@H]4[C@@H]3CC[C@@H]2C1 118934273 UYHJDTLDYVVIOI-CHBMGJPDSA-N 470.650 5.330 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc2ccccc2c1 214066720 YFFTXQMTPXGYNW-MTDXEUNCSA-N 495.600 7.054 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 222408676 HBFYTJPZKZDKGT-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222585922 JJCLOGZHBSUPMM-DEOSSOPVSA-N 457.058 5.902 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 222928166 LYSWBRBUCWMDPA-GOSISDBHSA-N 491.503 6.556 0 40 JKAB CC[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1)c1ccccc1C 223267740 MJJVZCUMLBTXHO-YVUGPFRESA-N 464.587 5.112 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 223271569 MULXDXKEGYYEEZ-DEOSSOPVSA-N 467.034 5.208 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223487409 UMCMVVFIOHLGCJ-DEOSSOPVSA-N 491.503 6.772 0 40 JKAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223491242 FBHOSJMVXGVCGQ-HHHXNRCGSA-N 456.517 5.048 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 223676553 CDFUKYNERIEWST-QFIPXVFZSA-N 461.071 5.338 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 223693749 PSLRZIVWYPBSMS-VWLOTQADSA-N 482.665 5.449 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 223955510 GXZZRIZRPKDRSR-UHFFFAOYSA-N 487.021 5.247 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1 223959993 YDTSYMAUOMEAGA-RBUKOAKNSA-N 473.421 5.041 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(Cl)cc1 224017996 VMWMUFWWJIMOQV-DEOSSOPVSA-N 475.029 5.231 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1ccc(N2CCc3ccccc3C2)nc1 224018448 UORDRMDWXFULMK-UHFFFAOYSA-N 493.076 5.333 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)ccc1NC(=O)C(C)C 224081006 RFGITDOGXBIMJQ-DNQXCXABSA-N 461.635 5.544 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1COc1ccc(C)cc1 224130327 BXUSFPOTNLDJCS-UHFFFAOYSA-N 484.518 5.564 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 224154999 GTJBXEYHOMPREJ-RUZDIDTESA-N 479.020 5.194 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1C 224359756 IFLLNMAPCYEZSA-HHHXNRCGSA-N 490.619 5.296 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224392176 KNIFKZJMLPMNEC-SANMLTNESA-N 466.641 5.922 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1Cc1ccccc1 224430810 SOQUZOSQIVQJFB-IZZNHLLZSA-N 456.590 5.864 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 224468105 WWPROCIKBVZSCQ-SANMLTNESA-N 497.466 6.459 0 40 JKAB Fc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224504795 UNUCPKNPARQRAO-PKTZIBPZSA-N 493.405 5.951 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccccc1C(C)(C)C 224510040 JJKMNYXHFREIDS-UHFFFAOYSA-N 482.418 6.977 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2ccco2)N1c1ccc(Oc2ccccc2)cc1 224632693 XBDSGZZTFNLXIA-NSOVKSMOSA-N 492.604 6.494 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccc2ccccc2c1 224647599 WQWMWMFXFSDDKP-UHFFFAOYSA-N 487.599 7.337 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 224733658 VTEYPWRYBOOOCX-IBGZPJMESA-N 481.434 5.477 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(Cl)cccc1Cl 224736204 JVKFJNYMSHNKQL-AWEZNQCLSA-N 486.237 5.240 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OCC)c(OCC)c1 224805880 QDIROXMDAXQVKE-LJQANCHMSA-N 475.029 5.014 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224867219 PBVRGXJRAWTBEE-MUUNZHRXSA-N 472.604 5.376 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 225056653 YYWJXNJHGCZWST-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1OC 225183166 YNHBNMPCVBPKGJ-BJKOFHAPSA-N 477.634 5.172 0 40 JKAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCSCc1ccc(Cl)cc1Cl 225702508 XMSIANPASCQZLJ-QFIPXVFZSA-N 452.447 6.079 0 40 JKAB C[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225934779 OBVDWNXBYKJCJW-QGZVFWFLSA-N 468.026 5.788 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=Cc4c(ccc5ccccc45)N2[C@H]3C(=O)c2ccccc2)c(C)c1 247889806 UYDRRVYKOISVMA-IBHPWDLASA-N 498.582 5.729 0 40 JKAB COc1cc(Br)cc(-c2cc(-c3ccc(F)cc3)n(CC(C)C)n2)c1OCC(=O)O 257218174 DCDSDEFVSLSXJM-UHFFFAOYSA-N 477.330 5.247 0 40 JKAB Cn1c(CCNC(=O)C2(Cc3cccc(-c4cccc(F)c4)c3)CCOCC2)nc2ccccc21 257221915 DRCSWYORHFAVCD-UHFFFAOYSA-N 471.576 5.078 0 40 JKAB CC(C)C(=O)N[C@]1(C)C[C@@H](c2cc(Br)ccc2OCCCO)O[C@H]2C[C@@H](C)CC[C@@H]21 257278785 ODQYBFGAIUVACN-QNPHOAQASA-N 482.459 5.007 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CCc3cccc(F)c3)CC(=O)O)ccc2O1 257300464 RUJQOERHCGDVDA-NDEPHWFRSA-N 495.978 5.114 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1NC(=O)c1ccc(Cl)cc1 408550605 FMZUDWJESQZCNE-UHFFFAOYSA-N 495.782 5.164 0 40 JKAB COc1cc(C(=O)Nc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(C)cc1 408555189 WDZGSWGPMVFOHB-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 408560188 CVVSMNVRWCUEFE-UHFFFAOYSA-N 457.386 5.597 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2cccc(Cl)c2C)cc1 408615151 MQULNJYCXLYDDC-UHFFFAOYSA-N 487.021 5.578 0 40 JKAB CCn1c(S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)O)nnc1-c1ccc(Cl)cc1 408631984 CCJBZFDAIJLQFM-MOSHPQCFSA-N 486.380 6.750 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1)Sc1nc2ccccc2[nH]1 408632697 HBDNAJGHPFFJFS-MTJSOVHGSA-N 499.361 6.261 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2cccc(Cl)c2)c1 408696198 XPHDIIQLBHKVHJ-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2cccc(C)c2C)c1 408696548 ANSKCEAXTTXERF-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2cccc(Cl)c2C)nc1-c1cccc(Cl)c1 408696701 BHYADHJCELCAST-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3s2)c(C)c1 408750763 RJUZBJPRORXKFF-DODAUVCRSA-N 460.624 5.825 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O 408819479 XICAMHULDLJNQQ-OCQNXMLDSA-N 452.600 5.170 0 40 JKAB CCCc1sc(NC(=O)c2ccc(Br)cc2)nc1-c1ccc(OC)c(OC)c1 408822791 MDCGYCAMYGLVSZ-UHFFFAOYSA-N 461.381 5.795 0 40 JKAB CC(C)c1cc(I)ccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 408913396 QLIYMQQFOSZICB-LLVKDONJSA-N 478.157 6.127 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCc1cccc2ccccc12 408993772 XKZXXRUAIIXFBT-UHFFFAOYSA-N 482.605 7.074 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409003976 MYMIGFGZKSRSAN-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccc2ccccc2c1 409079649 LIWPOEZVEUNGBK-UQQQWYQISA-N 470.569 6.043 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(OC)c2)cc1 409102621 DPOLVPQUPGXXGD-UHFFFAOYSA-N 458.587 5.160 0 40 JKAB CCc1ccccc1NCc1cc(I)c(OCc2ccc(F)cc2)c(OC)c1 409116303 NHMIHBBXGVIZNU-UHFFFAOYSA-N 491.344 6.192 0 40 JKAB CC1(C)OC(=O)C([C@H](c2ccccc2OCc2cccc(F)c2)c2c[nH]c3ccccc23)C(=O)O1 409122450 YXBXDFWJAHWVAO-XMMPIXPASA-N 473.500 5.470 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(CC(=O)NCc3ccco3)c12 409126104 LFISRMYADHBVGB-UCQKPKSFSA-N 485.565 5.354 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)C1=O 409137481 XQGACXACGWKBMX-JMIUGGIZSA-N 473.367 6.038 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409138311 ZTXNPRURBIZUFY-CQSZACIVSA-N 492.432 5.135 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O)Nc1cccc(Cl)c1 409171048 YWKOFFRHIBLNOZ-FYJGNVAPSA-N 464.930 5.807 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409172216 DESNGHSDPAGHQD-PWXYAVEVSA-N 462.515 7.254 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccc(-c2ccccc2)cc1 409175230 ZEVQNBXNJQYSGF-UHFFFAOYSA-N 497.403 6.714 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O 409208163 BMSZLFOLAGIRDX-OVCLIPMQSA-N 454.729 5.448 0 40 JKAB COc1ccc(NCc2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1 409263657 LXLRGSWGFHHDCL-UHFFFAOYSA-N 475.372 5.949 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O)Nc1ccccc1Br 409328777 AXXBDJKHQKAPLF-RIYZIHGNSA-N 486.174 5.431 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2CC)cc1 409354914 BAHARLSGNFJGJE-UHFFFAOYSA-N 485.407 5.767 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367292 QLOUVOLEZMXSKB-UHFFFAOYSA-N 485.049 5.712 0 40 JKAB COc1ccc(C(c2c(-c3ccc(C)cc3)n[nH]c2O)c2c(-c3ccc(C)cc3)n[nH]c2O)cc1OC 409368979 VWZKFYXHLXIGNG-UHFFFAOYSA-N 496.567 5.692 0 40 JKAB O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(F)c1 409407891 ASWMWGBNWHUSSS-UHFFFAOYSA-N 476.529 5.452 0 40 JKAB O=C(O)c1ccc(-c2ccccc2OCc2ccccc2)nc1COc1cccc(Cl)c1Cl 585264943 BYZIDRPPSLEJDY-UHFFFAOYSA-N 480.347 6.912 0 40 JKAB Cc1nc(-c2ccc(C(=O)N3CCCCCCCN(C(=O)C(C)C)c4ccccc4C3)cc2)cs1 643587817 OQQUMUDZXKPZPM-UHFFFAOYSA-N 489.685 6.714 0 40 JKAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1 710099 PUTYSOGDEGUMTO-AREMUKBSSA-N 494.551 5.090 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C)OCCO4)cc1C 928359 RRFXRKRDJBACDM-UHFFFAOYSA-N 451.592 5.200 0 40 JKAB COc1ccc2cc(CN(Cc3ccccc3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 1224589 RTFWXCGACRXZGR-LJQANCHMSA-N 457.599 5.175 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCO2 1333518 RTKIGGFPMHPNCV-DEOSSOPVSA-N 462.571 5.314 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3n2CC(=O)N2[C@H](C)CCC[C@H]2C)c1 1340547 HUHBKILJFYLOKK-WOJBJXKFSA-N 464.635 5.173 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2C)cc1OC 1341618 XKHMJMCIQOGWCF-SANMLTNESA-N 476.573 5.442 0 40 JKAB Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3sc4ccccc4c3Cl)c(=O)[nH]c12 1346743 KCKRHYPRCCZJLQ-UHFFFAOYSA-N 462.958 6.140 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)C(C)(C)C)cs2)c(OC)c1 1366762 WQUJOKKQKSDEGL-UHFFFAOYSA-N 465.575 5.015 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(C(C)C)n12)C[C@@H](C)CC4 1376518 WQQFYMWIXQJXGL-AWEZNQCLSA-N 481.647 5.327 0 40 JKAB CCOC(=O)c1c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2n2ccccc12 1402610 PVPORWQJUJLPBO-UHFFFAOYSA-N 456.420 5.306 0 40 JKAB COc1ccc(NC(=O)[C@H]([C@@H]2CC=CCC2)N(Cc2cccnc2)C(=O)Cc2ccccc2)c(OC)c1 1405510 FPFYJZORCNIYBO-GIGWZHCTSA-N 499.611 5.034 0 40 JKAB Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1sc2cc(Cl)ccc2c1Cl 1452060 XTPGNEZXPDBJMY-UHFFFAOYSA-N 452.363 6.118 0 40 JKAB CCCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2cccc(OC)c2)c2ccccc21 1755532 RRKXSXSERLLVJC-ZBLYBZFDSA-N 456.586 6.399 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2Cc2ccco2)C2(CCCCC2)Cc2ccccc2-3)cc1 1825965 XPTYAKMUAHJCNX-UHFFFAOYSA-N 482.649 6.910 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1CC1CCCCC1)CCc1ccccc1-3 1830732 MYUZOKXTDAOZFY-UHFFFAOYSA-N 466.716 7.476 0 40 JKAB CC(C)(C)c1ccc(COC(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1 2050968 YTKXOOJSFPTOHZ-UHFFFAOYSA-N 479.374 7.304 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2sc3cc(C)ccc3c2Cl)sc2c1CCCCC2 2083941 QJCPWVTWFOXIGN-UHFFFAOYSA-N 462.036 7.013 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)NC1CCCCCCCCCCC1 2105801 KGGJGUTUDVCQNX-UHFFFAOYSA-N 463.065 8.267 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1c1cccc(Cl)c1 2164890 JAZPPXBQHGLJQE-ZDLGFXPLSA-N 450.730 7.148 0 40 JKAB COc1cc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(C)cc2)cc(OC)c1 2241959 GMHFDLBJFJRFBH-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB COc1ccccc1-n1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 2299251 XBGFPZXOBNVHGG-UHFFFAOYSA-N 492.622 5.282 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Cl)cc2)s1 2416577 GZNZKNBJAPSFCW-LJQANCHMSA-N 451.935 5.246 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccccc2)ccc1Br 2436834 BLYBCANDKYBWIA-UHFFFAOYSA-N 480.391 5.131 0 40 JKAB Clc1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl 2521593 JFIMDKGRGPNPRQ-UHFFFAOYSA-N 464.217 9.234 0 40 JKAB biogenic CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(C4CC4)n3Cc3ccco3)ccc21 2629852 OEAFRVBVECMLTI-UHFFFAOYSA-N 471.586 5.655 0 40 JKAB aggregator CCN(CC)S(=O)(=O)c1ccc(/C=C/c2oc3c(Cl)cc(Cl)cc3c(=O)c2C)cc1 2640247 NNPXXQGFBLFNJU-DHZHZOJOSA-N 466.386 5.609 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 2640491 PJQCWZRSPHTCAH-OAHLLOKOSA-N 481.961 5.447 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@H](C)C(=O)c3ccc(Br)cc3)cc12 2662608 BGVXTPJMRJTPLX-CQSZACIVSA-N 469.360 5.586 0 40 JKAB CSc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cc(C)ccc2O3)c1 2698916 GDVOFMLOIGNHOG-UHFFFAOYSA-N 485.634 6.601 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1 2768006 ORYDQAXLGVQXRG-OAHLLOKOSA-N 460.599 5.874 0 40 JKAB Cc1ccc2c(c1)[C@H]1NC(=S)N(c3ccccc3)[C@@](C)(O2)[C@H]1C(=O)Nc1ccc(Cl)cc1 2962797 WCZYAGRRIOZCLJ-RQTOMXEWSA-N 463.990 5.448 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1ccc(Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1 3097271 XIPSDRCAKMRJBW-UHFFFAOYSA-N 477.347 7.290 0 40 JKAB O=C(c1c(-c2ccccc2)c2c3n(c(CN(C(=O)C4CC4)c4ccccc4)nn13)CCCC2)C1CC1 3199403 ADSIAHFIKSJYRI-UHFFFAOYSA-N 478.596 5.675 0 40 JKAB CC(C)c1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 3224186 YAPWAUAJTFYQMS-UHFFFAOYSA-N 457.452 5.763 0 40 JKAB Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)cc2)n1 3331896 TUZCZNNLMUZLMH-UHFFFAOYSA-N 480.977 5.196 0 40 JKAB Cc1cc2oc(=O)cc(COC(=O)c3cn(-c4ccccc4)nc3-c3cccs3)c2cc1C 3370849 TXDIRBHIPJMVBH-UHFFFAOYSA-N 456.523 5.681 0 40 JKAB COc1cc(/C=C/C(=O)Nc2cc(Cl)ccc2F)ccc1OS(=O)(=O)c1ccc(C)cc1 3435346 NUHCWJMEDOHOMT-WUXMJOGZSA-N 475.925 5.216 0 40 JKAB O=C(Nc1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1)C1CCCCC1 3668613 ZLTGMIMOGYWART-UHFFFAOYSA-N 458.652 7.697 0 40 JKAB CC(=O)NCCCCCNc1nc(OCC(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1 4433453 CGGUXUGYNKPTGR-UHFFFAOYSA-N 488.514 5.001 0 40 JKAB biogenic CC(C)(C)c1ccc(OCC(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1 8439985 ZWRBTRKVDMPSAX-UHFFFAOYSA-N 482.458 6.452 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccc2c(c1)OCCO2 8665964 GIQLGOPORLZYBL-RUZDIDTESA-N 492.641 5.516 0 40 JKAB Cc1ccccc1OCc1nnc(SCc2cc(=O)[nH]c3ccccc23)n1-c1ccccc1 8685424 FQCAAJSCPWBCKH-UHFFFAOYSA-N 454.555 5.289 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)c3ccc[nH]3)n2-c2cccc(C(F)(F)F)c2)cc1 8752068 MGIDQVHDGPWZPM-UHFFFAOYSA-N 488.491 5.177 0 40 JKAB COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3cccc(C)c3C)C2)nc2ccccc21 8753098 RGNFVVZCCVYJSH-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB COC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 8833100 FGTJINRAJMYRSA-DHZHZOJOSA-N 475.353 5.566 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@H](C)n1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O 8895519 QHKQHHIYRGPLCQ-INIZCTEOSA-N 478.017 6.165 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1NC(=O)c1ccco1 8900746 DOGQMXWZZCOCMH-RMKNXTFCSA-N 481.335 7.059 0 40 JKAB CC(=O)NCCc1ccc(-c2nc3ccc(Cl)cc3c(-c3ccccc3F)c2Cl)s1 8982497 RXOPNQILZFUSSR-UHFFFAOYSA-N 459.373 6.755 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1cc(Br)ccc1I 8989923 QFMNETUDHMQLPR-UHFFFAOYSA-N 492.110 6.205 0 40 JKAB CC(C)(C)c1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9046463 AUBIYKNMBZMNOR-UKILVPOCSA-N 451.397 7.533 0 40 JKAB Cc1cc(I)ccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 9063230 RFENVEDLUUIJNH-UHFFFAOYSA-N 468.766 5.104 0 40 JKAB CCCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(Cl)cc1 9139613 PQZCOTMMKWZFEK-UHFFFAOYSA-N 455.798 6.046 0 40 JKAB CC(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9158116 UCCZDYZTTPGDCO-NVQXNPDNSA-N 491.385 6.544 0 40 JKAB Cc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)n(-c2ccccc2)n1 9183784 BUFMVJWYQQNIGA-ICSRJNTNSA-N 466.467 5.290 0 40 JKAB Cc1cccc(NC(=O)[C@H](CC(C)C)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 9203076 GEIJJWADAVCCST-LBPRGKRZSA-N 488.198 6.258 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2Cc2ccco2)c1 9307983 BYDOBZBFVSZZKG-UHFFFAOYSA-N 489.384 5.633 0 40 JKAB CCN(CC)C(=O)CCCSc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(F)cc1F 9317651 ZKSBPZTXCLTBMQ-UHFFFAOYSA-N 465.953 5.058 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)s2)cc1 9365651 HJQWYNCHRZARIM-UHFFFAOYSA-N 494.564 5.838 0 40 JKAB Cc1ccc([C@H]2c3cccn3CCN2C(=S)Nc2ccc(I)cc2)cc1 9391153 LZSIMGRKWFTKMK-FQEVSTJZSA-N 473.383 5.203 0 40 JKAB CCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(OC)cc3)c3ccccc23)cc1 9394455 OFCHVRIDOQQVCP-UHFFFAOYSA-N 487.625 5.373 0 40 JKAB CCOC(=O)N1CCC(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 9475212 KLRZCIQFACTUKD-UHFFFAOYSA-N 475.980 5.774 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N(C)[C@]3(c4ccccc4Cl)CCCCC3=O)o2)cc1 9494077 RTFGVLBZEJUKHE-DEOSSOPVSA-N 469.994 5.288 0 40 JKAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9549015 NIEYFQGPIVEVQA-MRXNPFEDSA-N 451.602 5.065 0 40 JKAB Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1C(c1ccccc1)c1ccccc1 9577528 XRCZGRWROJDRQF-UHFFFAOYSA-N 466.368 5.489 0 40 JKAB COc1ccc(N[C@H](c2nnc(-c3cccc(F)c3)o2)c2ccc(F)cc2Cl)cc1Cl 9606610 PZOPDDGPJIQLHG-FQEVSTJZSA-N 462.283 6.532 0 40 JKAB C[C@@H](c1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1)N1CCCCC1 9613119 IHJFQHZZMAZWTK-MBBDBFLNSA-N 497.684 5.130 0 40 JKAB COc1ccc(-n2c(S[C@@H](C(=O)c3ccccc3)c3ccccc3)nnc2-c2ccncc2)cc1 9615619 ILVQURHMQOLGSN-AREMUKBSSA-N 478.577 6.054 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccc(Cl)cc2)cc1 9763797 JXYNSKSOWMPUJQ-QZTJIDSGSA-N 485.053 5.868 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nnc(C4CCCCC4)o3)[C@@H](c3ccco3)C2)cc1 9794856 SRGNUELKMRMUNZ-HXUWFJFHSA-N 466.563 5.189 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3cccs3)[nH]c3ccccc23)N1Cc1ccc2c(c1)OCO2 9905973 PALYDPGQXFBWOU-HHHXNRCGSA-N 464.546 6.371 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)nn12 10010333 VJDZSZFTOBUKMT-UHFFFAOYSA-N 491.617 5.489 0 40 JKAB Cc1cc(C)cc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)c1 10273015 YMDVJDCCTQOCKT-UHFFFAOYSA-N 460.477 5.658 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2N1S(C)(=O)=O 10324626 QKODWZUJJHXUSP-OAHLLOKOSA-N 456.951 5.095 0 40 JKAB CC(C)(C)c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 12192750 ZQKBCAGUIHMRAV-ILBGXUMGSA-N 495.848 7.642 0 40 JKAB COc1cccc(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccco4)c3c2N)c1 12250515 RAMAQYVZBHAVQT-UHFFFAOYSA-N 475.957 6.720 0 40 JKAB Cc1c(C(=O)N2CCCc3ccccc32)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1 12274514 MNICFTQMZSRUFV-UHFFFAOYSA-N 469.932 5.630 0 40 JKAB CCCCc1ccc(NC(=O)C(Cc2ccccc2)C(=O)Nc2ccc(CCCC)cc2)cc1 12410935 QBCUAQUAFZAQJM-UHFFFAOYSA-N 456.630 6.808 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1cccnc1 12527568 IELJRTNCKTXJRJ-JOCHJYFZSA-N 497.668 5.600 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12638980 VEHPMXPHJNENGZ-UHFFFAOYSA-N 468.962 5.279 0 40 JKAB Nc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc3c(c(-c4ccc(Cl)cc4)c12)CCCC3 12660659 BWXRRNCCOWRPAV-UHFFFAOYSA-N 492.000 5.736 0 40 JKAB C[C@H](NCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1)c1ccccc1Br 12739644 JKPNYXTURCRJJP-LBPRGKRZSA-N 474.811 5.918 0 40 JKAB CSCC[C@H](NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1nnc2ccccn12 12783596 QDCZACHBXRDWKN-NRFANRHFSA-N 482.694 5.573 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2ccco2)cc1 13026675 NIKADCQFUDGMAC-XMMPIXPASA-N 450.604 5.907 0 40 JKAB Cn1c(SCc2ccccc2C(F)(F)F)nc2scc(-c3ccc(F)cc3)c2c1=O 13076350 KDQZWJUEQHICQR-UHFFFAOYSA-N 450.482 6.112 0 40 JKAB CC(C)CN(C(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)c1nc2ccccc2s1 13098624 OKXHGHKAYDXNAZ-UHFFFAOYSA-N 489.984 6.053 0 40 JKAB CCOC(=O)c1sc2nc(C)nc(S[C@@H](C)C(=O)N[C@@H](C)CCc3ccccc3)c2c1C 13134805 UCCZNCCAVUIHQP-HOCLYGCPSA-N 471.648 5.103 0 40 JKAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)CCCC2 13141720 XMJUUVUYZLMRMK-UHFFFAOYSA-N 498.988 5.827 0 40 JKAB c1ccc(COc2ccc(Oc3cc(-c4nc5ccccc5s4)c4ccccc4n3)cc2)cc1 13150223 OASJJCQBSBDHKW-UHFFFAOYSA-N 460.558 7.883 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCC2=CCCCC2)C(=O)Cc2cccs2)cc1 13498008 RDCCRMBETKNZKT-MHZLTWQESA-N 480.674 5.818 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1 13498046 XIPBRIDYDYUWMO-MHZLTWQESA-N 492.641 5.531 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)c(-c2cccs2)n1)C(=O)c1ccc(N2CCCC2=O)cc1 13566472 SMHJTWINLBOBSV-OAHLLOKOSA-N 492.651 5.819 0 40 JKAB COc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)cc1Br 13646856 XJNGYQUJAVEYKP-UHFFFAOYSA-N 481.393 7.849 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)c(C)c1 13679453 GCQHCTVFVASTAO-UHFFFAOYSA-N 499.441 5.353 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 14129159 MTERNYGEEQFUMT-HHHXNRCGSA-N 480.543 5.259 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 14135527 SXYZLCVBGHQCSO-UHFFFAOYSA-N 485.049 5.337 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1ccccc1SCC(=O)NCc1ccco1 14170897 BWFPEVXJCZKVFC-MRXNPFEDSA-N 465.600 5.131 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1 14272857 OAZYYQHNUJKHNE-UTSBKAFOSA-N 467.201 6.386 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1C(F)(F)F 14274482 MUTAQGISYBURSY-UHFFFAOYSA-N 481.721 5.565 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1Cl 14276034 VGHQYKHEGXSKIV-UHFFFAOYSA-N 490.006 5.188 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1 14276146 CXJIVGIKMGSAJS-UHFFFAOYSA-N 473.985 5.801 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 14278358 CRARCSIVAGUQQQ-UHFFFAOYSA-N 475.759 7.251 0 40 JKAB CCC(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)CC1 14279340 LWIWMOIYSLTZQW-CSKARUKUSA-N 498.410 5.964 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2C[C@@H](C)N(C(=O)c3ccccc3)c3ccccc32)cc1 14607252 XFRUMYKXBIMBEG-BTYSJIOQSA-N 496.632 6.371 0 40 JKAB O=C1c2ccccc2N[C@@]2(C(=O)N(C/C=C/c3ccccc3)c3ccccc32)N1c1ccccc1 15225953 RNLDZULJGLOJIW-NRZVBSRUSA-N 457.533 5.672 0 40 JKAB COc1cc(C(=O)Nc2ccc3c(C)c(C(=O)c4ccc(Cl)cc4)oc3c2)cc(OC)c1OC 15729425 SGLFUKDFKSZFSF-UHFFFAOYSA-N 479.916 5.904 0 40 JKAB biogenic Fc1ccc(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(OCc3ccccc3)cc2)c(F)c1 15930956 GMKBBYDHMSEYDF-NDEPHWFRSA-N 474.938 7.553 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)COc2ccccc2C(C)C)sc(-c2ccccc2)c1C 16043972 GDEJMBGRQCZGAW-UHFFFAOYSA-N 495.597 5.584 0 40 JKAB Cc1cc(NC(=O)c2ccccc2C(F)(F)F)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 17011924 UQGPLIPVVVXLBA-UHFFFAOYSA-N 497.868 5.234 0 40 JKAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)c4ccc(C(C)(C)C)cc4)ncnc32)c(C)c1 17026114 GQFRMSSLIDCRNQ-UHFFFAOYSA-N 479.588 5.476 0 40 JKAB C[C@H]1CN(C(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccc(Br)cc23)C[C@@H](C)O1 17136236 GFMZXWNFMKXXGQ-CALCHBBNSA-N 481.434 6.211 0 40 JKAB CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2ccccn2)cc1 17307982 CLZXUDAIOVIBSZ-UHFFFAOYSA-N 474.630 5.720 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1c(Cl)cc(Cl)cc1Cl 17828931 POPJURAZRYYCDI-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccc(Cl)cc2)cc1 19856776 QRWQPMWCNPDOMS-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc(OC(C)C)cc3)ccc2C)c1 20045327 TYDMMEQYCKIAKJ-UHFFFAOYSA-N 466.603 5.130 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)cc3)nc2c1 20314171 URSCYGPISVEIJP-GOSISDBHSA-N 471.626 7.259 0 40 JKAB Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NC2CCCCCC2)c2ccccc23)c(C)c1 20356006 KRGUFUSJKYTBAH-UHFFFAOYSA-N 463.607 5.170 0 40 JKAB CC[C@H](NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl)c1ccc(OC)cc1 20483659 ZADHBTBVGRNZAZ-QHCPKHFHSA-N 472.994 5.339 0 40 JKAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(Cl)c1 20487552 HFGIEAAVCVNLPQ-UHFFFAOYSA-N 459.011 5.432 0 40 JKAB Cc1ccc(OCCSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)cc1 20895120 VIOFIZROLUECCK-UHFFFAOYSA-N 450.585 5.793 0 40 JKAB COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CN[C@H](C)C34CC5CC(CC(C5)C3)C4)o2)c1 22108484 SENPOJXPSMDEDC-UYTITELCSA-N 451.563 5.214 0 40 JKAB CC(C)c1cc(C(C)C)c(S(=O)(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c(C(C)C)c1 22255274 XSVPAMXYRNOTAG-UHFFFAOYSA-N 490.069 6.581 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2cc(Cl)cc(Cl)c2)cc1 22277022 VQUGQIJEXSMYAD-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1sc2nc(CSCc3nc(-c4ccc(C(F)(F)F)cc4)no3)[nH]c(=O)c2c1C 22516671 PYTPDJGVFXJPMX-UHFFFAOYSA-N 452.483 5.104 0 40 JKAB Cc1ccc(CN(C)C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 22528090 LLIRBBMMBHVPLF-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3)nc2c1 22705272 OQCMEXFORWCZQD-HNNXBMFYSA-N 469.368 7.333 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4cccc(C)c4)c(Cl)c3-c3cccc(C)c3)n2)cc1 22707941 IJZDVPIYEOUIPO-UHFFFAOYSA-N 472.013 7.609 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(I)cc3C)o2)cc1Cl 22714058 RICQJPRUMKMYLO-JXMROGBWSA-N 477.729 6.473 0 40 JKAB Brc1ccc(-c2nnc(CSc3nnc(-c4ccco4)n3Cc3ccccc3)o2)o1 23989443 VZJAMGAEUGHTFK-UHFFFAOYSA-N 484.335 5.284 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)nc2c1 25391618 PQEANJOVVHIWNH-HSZRJFAPSA-N 486.637 6.483 0 40 JKAB Brc1ccccc1-c1nnc(CSc2nnc(-c3c[nH]c4ccccc34)o2)o1 28786499 YBXXQADXNLQBJM-UHFFFAOYSA-N 454.309 5.323 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)c4[nH]nc(-c5ccco5)c4[C@@H]3c3ccccc3F)c2c1 31807527 JGMLXVKCVMEUEB-VWLOTQADSA-N 456.477 5.087 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)c1C 32124573 ZEZSZZBUXBSYJD-UHFFFAOYSA-N 453.336 5.605 0 40 JKAB O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCN(C(=O)c2ccccc2OC(F)F)C1 32831013 RCKVMTNXESQUAM-GFCCVEGCSA-N 465.909 5.042 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)c1 33000583 XPHNXELKDHNFPJ-UHFFFAOYSA-N 451.548 5.727 0 40 JKAB Cc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4Cl)sc3c2)c1 33019023 NDJFIRZNBMWROA-UHFFFAOYSA-N 483.018 6.633 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(CNc3ccc(C)c(Cl)c3)cc2Br)c1 33382528 FTUUZHOUFLTWGF-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB COc1cc(OC)c(OC)cc1/C=C1/C[C@H](C(C)(C)C)Cc2c1nc1ccccc1c2C(=O)O 34877778 LJSLOSKOJSRSPV-PNDHZVEESA-N 461.558 6.108 0 40 JKAB O=C(c1cccs1)[C@H]1[C@H](c2ccc(Cl)cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 35374443 PWKSSDCACWBRAM-UMCMBGNQSA-N 467.015 5.220 0 40 JKAB C(C=C1C=C(c2ccccc2)OC(c2ccccc2)=C1)=C1C=C(c2ccccc2)OC(c2ccccc2)=C1 35451455 CDZIBVOOQBKEGK-UHFFFAOYSA-N 490.602 9.064 0 40 JKAB Cc1cccc(-c2nnc([C@@H](C)Nc3cccc(NS(=O)(=O)c4ccc(C)c(C)c4)c3)o2)c1 40004963 AZWVHAKGLDHVIB-LJQANCHMSA-N 462.575 5.636 0 40 JKAB Cc1nnc(NC(=O)CSc2ncc(-c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)s1 44086109 AFTFKFKHACHRLQ-UHFFFAOYSA-N 476.414 5.737 0 40 JKAB FC(F)(F)c1cccc(-n2c(-c3ccc(Cl)c(Cl)c3)cnc2SC2CCCC2)c1 44087850 MTISENSCWABWKJ-UHFFFAOYSA-N 457.348 7.900 0 40 JKAB O=C1c2ccccc2C(=O)N1CCCc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1 44928655 ZKSVNAPHBQGSIQ-UHFFFAOYSA-N 499.530 5.433 0 40 JKAB Cc1c(C(=O)NC2(c3ccc(Br)cc3)CCOCC2)cnn1-c1cccc(Cl)c1 48310880 RUWXBMIUJGTKKW-UHFFFAOYSA-N 474.786 5.032 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccccc2c1=O 51357461 KVGWVCXIWKHVJK-UHFFFAOYSA-N 469.916 5.456 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)c1C 54073013 AIUIBDIZIUYANY-SANMLTNESA-N 489.616 6.261 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(C)C)c1 57426083 NPEAFLXEAVQTOV-UHFFFAOYSA-N 475.636 5.032 0 40 JKAB Cc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2cc1C 57608747 POTDIQBUAMHZLB-SANMLTNESA-N 496.615 5.271 0 40 JKAB C[C@@H](c1nn(CN2CCC[C@H](C(F)(F)F)C2)c(=S)n1-c1ccccc1)N1CCCCC1 58166101 PTEZGPDMXWTNOZ-ROUUACIJSA-N 453.578 5.182 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)/C=C\c4ccccc4)cc3s2)cc1Cl 59483479 NUBJYPXZNWJMAH-WQLSENKSSA-N 494.041 6.641 0 40 JKAB COc1ccccc1-c1nc(COC(=O)c2cc(-c3cccnc3)nc3onc(C(C)C)c23)cs1 62613638 BHFFVXCWRMPYDV-UHFFFAOYSA-N 486.553 5.897 0 40 JKAB CC(C)c1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 64557965 FBYNLPMCLQHPKE-QFIPXVFZSA-N 467.974 5.795 0 40 JKAB Cc1noc2nc(-c3ccco3)cc(C(=O)N3CCCC[C@@H]3c3ncc(-c4cccc(F)c4)[nH]3)c12 65594658 WSLHEKSRKJXKNT-OAQYLSRUSA-N 471.492 5.688 0 40 JKAB Cc1c(-c2nc(-c3cccs3)no2)sc2ncn(Cc3c(F)cccc3Cl)c(=O)c12 67260404 RHWYJXQEGVVFLJ-UHFFFAOYSA-N 458.927 5.386 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3cnn(C(C)C)c3n2)cc1 69517469 IEYGGPDBVRFPBD-UHFFFAOYSA-N 480.572 5.038 0 40 JKAB O=C(N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1)c1ccc(COCC(F)(F)F)cc1 69633684 SQRSXQJTWKDKPN-JOCHJYFZSA-N 471.454 5.426 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)NCCc2cccs2)n1-c1ccc(Cl)cc1 69873226 HALLMHGFNDVDNE-INIZCTEOSA-N 499.061 5.497 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C1 70691580 LVRAKYNQYKVPIK-UJAIGCHNSA-N 458.683 6.365 0 40 JKAB biogenic COC(=O)C[C@H](c1cccc(OC)c1)c1c(OC)ccc2c(=O)c(-c3ccc(OC)cc3)coc12 96114109 NRBPSBHUJDOFLJ-JOCHJYFZSA-N 474.509 5.181 0 40 JKAB biogenic O=C1CS[C@H](c2cccc(OCc3ccccc3)c2)c2c(O)nn(C3CCSCC3)c2N1 96118223 DKNBIFZSWJYVFE-JOCHJYFZSA-N 467.616 5.011 0 40 JKAB C[C@H](NC(=O)CCSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)c1ccccc1 96935735 JEUPBGYNXZUNFZ-YJZSVRAESA-N 473.573 5.570 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(CNC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1 100686802 BGBRTWNKXFGXPC-WWVRUBFXSA-N 482.422 5.681 0 40 JKAB CCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(Cl)c(Cl)c1 102926460 IVQWSUZTHHNZCA-RUZDIDTESA-N 471.428 7.976 0 40 JKAB CCCOc1c(Br)cc(Br)cc1CNc1ccc(Cl)c(Cl)c1 106993113 BIGURNAUGVBRDY-UHFFFAOYSA-N 468.016 6.919 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1Cc1ccc(Cl)cc1Cl 214392766 JRJOFBBKOURFNV-DJKKODMXSA-N 499.202 7.797 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 222484253 MKQDZYNMHANMFF-SQJMNOBHSA-N 498.664 5.147 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 222507629 GXCKMHBJFIWUBF-HSZRJFAPSA-N 461.071 5.522 0 40 JKAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 222669523 OBIISAGTAQAITR-HXUWFJFHSA-N 455.598 6.500 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 222743423 PWLSTXZFEAGEPT-NRFANRHFSA-N 485.452 5.698 0 40 JKAB Cc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1S(=O)(=O)Nc1cccc(C)c1C 222770880 IWZMKLVBPGUOFH-UHFFFAOYSA-N 458.583 5.496 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1C(C)C 223294514 PYZQGGHXZXSQLT-OAQYLSRUSA-N 494.657 5.584 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1C 223435080 KWIMIBYYSBIGFM-FQEVSTJZSA-N 468.594 5.208 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)cc1Cl 223556701 MUYNHAYSCWONFQ-RPWUZVMVSA-N 460.990 5.871 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1cc(C(F)(F)F)ccc1Cl 223710423 PPOBWTOWIORSDV-UHFFFAOYSA-N 496.894 5.663 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(OC)cc2)cc1 223828607 YSPGQNJDEPEQQW-FTJBHMTQSA-N 470.598 5.457 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223944917 ZJQSAEAFVLNZLB-QHCPKHFHSA-N 463.449 5.876 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)ccc2C)c(C)c1 223973006 OISWWAFWMXXMTB-UHFFFAOYSA-N 494.657 5.519 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 223978582 LZWTWKILQOKOHK-SANMLTNESA-N 460.643 5.086 0 40 JKAB Cc1c(Br)cnc(NC(=S)NCC2(c3ccccc3)CCCCC2)c1Cl 223991556 IFRGLVXWDKSRSY-UHFFFAOYSA-N 452.849 5.994 0 40 JKAB Fc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224028456 UWMMCYIUYRYFSF-BJKOFHAPSA-N 459.502 5.387 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1 224156024 VTYNDEBQRMSSTR-SANMLTNESA-N 495.088 5.907 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 224245584 BABJAJRUKQCNJL-KRWDZBQOSA-N 467.462 5.416 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 224343224 ZYZQLIFTONDSMN-SVBPBHIXSA-N 467.642 5.678 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224344093 MMGVFQOXSKSDRI-LJQANCHMSA-N 477.476 6.239 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1Cl 224448573 AQRODIBVTVHKMZ-ZEQRLZLVSA-N 463.965 6.620 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1COc1ccc2ccccc2c1 224642204 SXLXGLHSFZCTNX-UHFFFAOYSA-N 465.471 7.089 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(CN4CCCCC4)c3)cc2C)cc1 224668760 MZMHTJBUXXZVJJ-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB Cc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224751937 YUNSCRZLWUYBCW-RUZDIDTESA-N 482.668 6.383 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3ccc(C)c(Cl)c3)S(C)(=O)=O)cc2)c1 224780923 WJDPMOSRPREFCY-UHFFFAOYSA-N 472.994 5.013 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(Br)cs2)c(OC)c1 224795346 QRFGYHHQVLCBRE-RTBURBONSA-N 476.421 5.100 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224844930 QKCMLKMRFKULAR-NRFANRHFSA-N 487.830 5.908 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1 224866584 NJENIOLPQQDZST-GOSISDBHSA-N 484.584 5.618 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 225042058 ROLIVNVFMGENOZ-DNQXCXABSA-N 456.630 5.849 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC2CCCCC2)cc1 225121834 YWLUSMOJOYOCOX-AREMUKBSSA-N 450.623 5.193 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 225134978 JPUNLPZMDMLGOR-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 225218720 LYBBFPPYOPXPJW-QHCPKHFHSA-N 491.459 5.937 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 225281267 ZJWROYIIHYPNMS-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225291427 NZEYNODOLBCJPB-HKBQPEDESA-N 496.695 6.243 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225415742 HIICLATUVUNWAF-DLBZAZTESA-N 497.488 5.567 0 40 JKAB C[C@@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCCC2)cc1 225526751 GBOBIXZFTZCLCI-OAQYLSRUSA-N 455.042 6.434 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 225746238 YYGGDKNWOLIWLC-IIBYNOLFSA-N 493.431 5.377 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1)c1ccccc1Cl 229831650 DFJLUHYGEQGBKS-PNULLYAQSA-N 464.905 5.506 0 40 JKAB C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(Cl)c1)C[C@]2(C)NC(=O)c1cccc(Br)c1 257248785 JFENUWMNYSMTOX-XKWXGUCDSA-N 476.842 6.557 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408536178 YMBRTJFPBNTKPL-INIZCTEOSA-N 497.831 5.839 0 40 JKAB Cc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 408582510 WUMORYVEQGFRIV-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 408600081 TXFLWKZKDSAYHW-UHFFFAOYSA-N 498.608 5.893 0 40 JKAB O=C(Nc1ccc(Br)cc1)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408619607 KBNNHGWGYNVFOS-UHFFFAOYSA-N 453.723 5.844 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)CCc2ccccc2)ccc1Cl 408620260 NNFODONFGOZLLZ-GOSISDBHSA-N 456.995 5.200 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1cc(Cl)c(Cl)cc1Cl 408629928 KOXSSTSLMSPZEV-UHFFFAOYSA-N 499.803 5.844 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)ccc1OC(C)C 408633070 LHPOIKTYNCWORZ-JAIQZWGSSA-N 490.965 5.802 0 40 JKAB CC(C)Oc1ccc(Br)cc1/C=C(/Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O 408633653 LFORXZILVXEFGF-LICLKQGHSA-N 494.798 5.893 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc(C)c1Br 408644021 DFIBXOGUEWKFJZ-UHFFFAOYSA-N 489.193 5.714 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)cc1 408647077 SKCVWZDJZHVSAK-UHFFFAOYSA-N 474.557 5.559 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408649783 AHFNHALVSCGWGM-KRWDZBQOSA-N 468.380 6.278 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccccc4)CC3=O)cc2)cc1 408661885 OUAXJPOFSVSOKS-HXUWFJFHSA-N 486.568 5.311 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 408667423 QQXJUHCNGIXUDE-GERBCZOESA-N 486.008 6.062 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccccc2N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 408674159 XTFLFOALASOWBR-UHFFFAOYSA-N 471.296 5.064 0 40 JKAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408675951 MGMVDYNTRUHUCZ-UHFFFAOYSA-N 491.513 5.465 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C(=O)c3c(-c4ccc(F)cc4)cc4ccccn34)ccc21 408675955 MGSJLUZMQKDXJG-UHFFFAOYSA-N 475.523 6.695 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2c(C)cccc2Cl)nc1-c1ccc(Cl)cc1 408699443 WXHMEJJTKNSZOL-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB S=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)Nc1ccccc1Cl 408735358 OIOBSIOEPBUDMP-UHFFFAOYSA-N 466.997 7.426 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)ccc1OCC(=O)Nc1ccccc1 408801565 VVXYYHAWBNSERC-UHFFFAOYSA-N 492.552 5.005 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S1 408809152 KIXOUWFSKBYGKV-UHFFFAOYSA-N 469.945 5.830 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)Cc2c(Cl)cccc2Cl)cc1 409006572 PIBKJZNSQZNWAV-UHFFFAOYSA-N 499.366 5.410 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)cc1Cl 409013497 KOAMMZNHNPQMRW-UHFFFAOYSA-N 486.808 6.081 0 40 JKAB CCOC(=O)c1c(-n2c(C)cc(/C=C3/SC(=O)N([C@H](C)CC)C3=O)c2C)sc(C)c1C 409016042 UESNFSMRDKFGTK-MBNTZHJCSA-N 460.621 5.784 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(Cl)c1OCc1cccc(F)c1 409103794 YYKHTTSFIULVSY-LSCVHKIXSA-N 477.841 6.578 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)C1=O 409111794 CFAJIANUAJJLDR-CXUHLZMHSA-N 487.202 6.391 0 40 JKAB COc1cc(CNc2ccccc2)cc(Br)c1OCc1ccc(Br)cc1 409117967 PPICLAVDXQEHAW-UHFFFAOYSA-N 477.196 6.411 0 40 JKAB COCCN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C1=O 409148136 XJDAIFUQANHKNV-LPYMAVHISA-N 488.392 6.408 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O 409166223 CSCLYZPPZXFGDM-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB O=C(COC(=O)c1ccc(COc2ccc(Br)cc2)cc1)c1ccc(Cl)cc1 409173412 MKJPKWCHDPNFDF-UHFFFAOYSA-N 459.723 5.721 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1O 409178538 KVWYEGPFELHESU-IUXPMGMMSA-N 481.357 5.081 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCC(C)C 409180323 WIMRPAYIXJQIOH-FBHDLOMBSA-N 488.993 5.367 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccco2)c2ccccc2)cc1 409180732 UWXPJCWNFICAQF-HKOYGPOVSA-N 458.539 5.568 0 40 JKAB CSc1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409268589 WFUKXWPSFKHJKP-UHFFFAOYSA-N 475.035 5.513 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3cccc(Br)c3)cc2)cc1 409362371 VBTMQCDLSYISPL-UHFFFAOYSA-N 473.392 5.130 0 40 JKAB CCCc1cccc2c1OC(C)(C)[C@H]1C[C@@H](C(=O)O)[C@H](COc3ccc(C(C)C)cc3)O[C@H]21 585265820 QYNHZZFCPLSFOA-DDRRAVBJSA-N 452.591 6.160 0 40 JKAB Cc1cc(OC[C@]2(O)CCCN(Cc3ccc(OCCCn4cccn4)cc3)C2)cc(C)c1Cl 585272358 HZHKENOCUAPGQA-MHZLTWQESA-N 484.040 5.028 0 40 JKAB CCc1ccccc1NC(=O)COc1cccc([C@@H]2OC[C@@H](c3ccccc3F)C[C@H]2C(C)C)c1 585291820 DPRFCZVHPIQSQY-UUOHFWCXSA-N 475.604 6.923 0 40 JKAB CCn1cc(-c2csc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)n2)c(C)n1 643551872 NFCXVAKGXWRTHZ-UHFFFAOYSA-N 486.519 6.461 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)Nc3cncc(C)c3)ccc21 643575952 RNOCXUJCSVJTKT-UHFFFAOYSA-N 450.627 5.417 0 40 JKAB O=C(Nc1ccc2ccccc2c1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1 850947 JBOMWUYFLAQTND-XSFVSMFZSA-N 461.315 5.605 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)cc1 863269 AUYHQEHDYYKLTG-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2cccc(OC)c2)cc1 922012 HYSGTPWZESQKJJ-MHZLTWQESA-N 492.641 5.531 0 40 JKAB CC(=O)Oc1c(C)cc(C)cc1Cc1cccc(Cc2cc(C)cc(C)c2OC(C)=O)c1OC(C)=O 1680977 IGCPISDCXZKOQS-UHFFFAOYSA-N 488.580 5.878 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1 1787350 PLZPWLORVYQHNT-JXMROGBWSA-N 482.330 5.417 0 40 JKAB CCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCc1ccccc1-3 1816483 QUIGXQHLKTXUTH-UHFFFAOYSA-N 462.640 6.504 0 40 JKAB Cc1cccc(-n2c(SCCc3ccccc3)nc3ccc(I)cc3c2=O)c1 1833572 PLNQRWJMWVUZNT-UHFFFAOYSA-N 498.389 5.634 0 40 JKAB Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(CSC3CCCCC3)n1-2 2049843 LAJXTBDKKUXQQB-UHFFFAOYSA-N 457.430 6.491 0 40 JKAB Cc1cc(Cl)ccc1OCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 2213465 SASCUVRSYWHXHV-UHFFFAOYSA-N 467.396 6.928 0 40 JKAB Cc1cccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)c3cccc(C)c3)c3ccccc3)C[C@@H]2C)c1 2260778 FTPHXRVNDOYGSO-NGQVCNFZSA-N 474.604 7.131 0 40 JKAB CCC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@@H](C(C)(C)C)C3 2271023 YYYXGHNPEBBSIN-QGZVFWFLSA-N 454.661 5.729 0 40 JKAB CCCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4 2277263 ZWARMBICGIXDOC-UHFFFAOYSA-N 454.621 5.265 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2)N2N=CNC2=N3)cc1 2380304 HEWGTDMLVKUYJA-BJKOFHAPSA-N 458.974 5.866 0 40 JKAB CCc1cc(=O)oc2cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)c(Cl)cc12 2381608 ZMDBXTKRCQSZQV-OAQYLSRUSA-N 457.910 5.180 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccc(Cl)cc1 2440479 MUMSPRXLSYCYTE-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nnc2-c2ccc(OC)cc2)cc1 2444545 KLVIITCBYDRHAO-UHFFFAOYSA-N 473.642 6.931 0 40 JKAB CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1 2451665 DOHIMKSXVSNATF-UHFFFAOYSA-N 467.982 5.037 0 40 JKAB CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc12 2480687 POXPACZBPUGBLG-UHFFFAOYSA-N 488.359 5.634 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ncnc2sc(C)c(C)c12 2679412 LQUKWVZNUXOOHS-UHFFFAOYSA-N 489.669 6.006 0 40 JKAB CCN(CC)c1ccc2cc(C(N)=O)/c(=N/c3cc(C(F)(F)F)ccc3N3CCCCC3)oc2c1 2699159 XIPXSRKFOQSMHC-GDWJVWIDSA-N 486.538 5.619 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)n2)cc1C 2803265 BSIMTXDNOPJKEJ-UHFFFAOYSA-N 452.358 6.244 0 40 JKAB O=c1cc(CSc2nc(NCc3ccccc3)c3ccccc3n2)nc2ccc(Cl)cn12 2932991 YUUUHELIQRXUKA-UHFFFAOYSA-N 459.962 5.196 0 40 JKAB CC(C)[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)N2C1=O 2965476 XYIWGGOWUVOSDY-SFHVURJKSA-N 494.926 5.345 0 40 JKAB O=C(Nc1c(Cl)cc(Br)cc1Cl)c1sc2cc(F)ccc2c1Cl 3356502 CTKNEQSUPOAJSN-UHFFFAOYSA-N 453.547 7.015 0 40 JKAB O=C(O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccccc1C(=O)c1ccccc1 3360722 JMGYASGZYUSQRX-GDLZYMKVSA-N 459.501 6.180 0 40 JKAB CCc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)cc1 4122021 SBQITWKAOHCWSI-UHFFFAOYSA-N 475.461 5.523 0 40 JKAB COc1cc(C(=O)N(CCCN(C)C)c2nc(-c3ccc(Cl)cc3)cs2)cc(OC)c1OC 6878632 BPAPAKYGFMRJGN-UHFFFAOYSA-N 490.025 5.088 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1Br 8431450 WJAURFPBUBYOHW-UHFFFAOYSA-N 479.216 5.586 0 40 JKAB COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc12 8438977 JOJYAZLHRITTIV-UHFFFAOYSA-N 495.597 5.796 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2coc3ccc(C)cc23)cc1 8611992 WLNWAGXZNRCRFF-UHFFFAOYSA-N 454.482 5.930 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccn2C)c1 8680617 DHMLVPJKLCKZOH-SANMLTNESA-N 479.646 5.251 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc2ccccc2c1 8712923 WLSCIAQQYCZRIZ-GOSISDBHSA-N 460.555 5.921 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1 8835251 ZUTUJWXMACCFQG-UHFFFAOYSA-N 491.638 6.134 0 40 JKAB Cc1ccc(C)c(OCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)c1 8871267 GGCLPUIUCIDIPH-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2c(C)cccc2C)CC1=O 8871352 VMOZRQZCHSHFCV-DEOSSOPVSA-N 497.639 6.432 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)cc3n2)cc1 8983938 GVGRAMZUJIVGAI-UHFFFAOYSA-N 477.593 5.374 0 40 JKAB COCCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1Cl 8989352 WWYMSRCEUZNGNO-AWEZNQCLSA-N 465.406 5.408 0 40 JKAB Cc1noc(C)c1COc1ccccc1C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 9124961 ZQSCLKMOGSTPGY-UHFFFAOYSA-N 486.549 5.857 0 40 JKAB C[C@@H](NC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1nc2ccccc2[nH]1 9156791 UZZCPMCGBLIVNR-GOSISDBHSA-N 484.991 5.972 0 40 JKAB COc1ccccc1Oc1c(-c2ccc(OCc3ccc(F)cc3Cl)cc2O)n[nH]c1C 9185629 AOPLPIGWUYLKGU-UHFFFAOYSA-N 454.885 6.263 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1 9187508 ODSQZGOTHKTAPW-MHZLTWQESA-N 489.531 5.625 0 40 JKAB CCOc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)cc1 9238075 KTCDCCXLOZBVAU-FCHUYYIVSA-N 492.004 5.395 0 40 JKAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccccc3-c3ccccc3)cc2)c1 9255430 VCGLZSZAEKBVJP-UHFFFAOYSA-N 452.510 5.632 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccc(Cl)cc2)c1 9307962 GQWLMFCUROFZNZ-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2coc3cc(C)ccc23)cc1 9430937 OFJWZRQEYBAVLZ-UHFFFAOYSA-N 496.519 6.098 0 40 JKAB CN(C)c1ccc([P@@](=O)(OCc2ccccc2)[C@@H](O)c2c(Cl)cccc2Cl)cc1 9471652 UPSOUJSQIOIVKA-KPURRNSFSA-N 450.302 5.871 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1 9476849 JZSBUBSHBUFNGA-RTBURBONSA-N 468.022 5.208 0 40 JKAB c1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccc6ccccc6n5)nc4c32)cc1 9583863 BLHKAIQCCSYMDT-AREMUKBSSA-N 477.527 6.779 0 40 JKAB CCC1=Nc2ccccc2N=C(NC(=O)c2ccccc2OC)[C@H]1c1ccc(OC)c(OC)c1 9614631 VVRURZABNVXYGE-VWLOTQADSA-N 457.530 5.452 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 9632979 PDNBFSRLXSTVML-UHFFFAOYSA-N 467.660 5.800 0 40 JKAB Cc1cc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C)c(C)n1Cc1cccs1 9644581 NCHXIPWCBXIMFG-UHFFFAOYSA-N 487.050 5.551 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1cccc(C)c1 9674335 RLWHENQZDXHDKZ-PKTZIBPZSA-N 468.582 5.477 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc(-c3cccs3)n2C2CC2)c2ccccc2)c1 9712243 OXAZCOOMOXUGDF-QFIPXVFZSA-N 474.611 6.016 0 40 JKAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(c1ccccc1)c1ccccc1 10000236 PMODQHHAYZYZTK-RVBRUHEGSA-N 493.651 5.722 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 10359323 OZGJKCCQGYKTTK-UHFFFAOYSA-N 460.580 5.891 0 40 JKAB CCc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 10691876 XEJUWKCMHIKJTC-UHFFFAOYSA-N 469.434 5.045 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)Sc2nc3ccccc3s2)c1 10964424 XWGBJPODJALIEN-CYBMUJFWSA-N 484.068 5.100 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c(OC)c1OC 12196386 OIOJIFFFYFYUJF-GAJHUEQPSA-N 456.951 5.670 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](NCC1CCCCC1)c1ccccc1 12563675 JBJAFEBEBOZGTO-RUZDIDTESA-N 476.642 6.442 0 40 JKAB O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)C1(c2ccccc2)CCCC1 12651781 PAOILKGNVMMLKJ-UHFFFAOYSA-N 462.347 6.103 0 40 JKAB COc1ccc(CNC(=O)COc2cc3ccccc3cc2C(=O)Nc2ccccc2C)cc1 12796683 FEIIFCIIFNUDSN-UHFFFAOYSA-N 454.526 5.104 0 40 JKAB O=C(OCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)c1cnc2ccccc2c1C(F)(F)F 12878706 WQPQBBIHRFZSLG-HNNXBMFYSA-N 499.514 5.426 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13064735 FPUJOVMSTUSWSC-NDEPHWFRSA-N 498.675 5.660 0 40 JKAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C(=O)NCc1ccccc1 13134164 SXNUCIVSVHFOHR-MRXNPFEDSA-N 467.660 5.249 0 40 JKAB O=C1/C(=C\Nc2ccc(OC(F)(F)F)cc2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 13424555 AYSJLDQVWPCCBV-AQTBWJFISA-N 492.375 6.244 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13495758 AZJJSWAXMZTCCM-RUZDIDTESA-N 484.629 5.086 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2ccccn2)cc1 13502388 PDOMIPOTMSSHNA-HHHXNRCGSA-N 455.602 5.265 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)NCc4cccs4)n12)CC[C@@H](C)C3 13502560 BYOFARZPICVNIQ-CYBMUJFWSA-N 471.677 5.057 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)cc2)n1C1CCCC1)N1CCCc2ccccc21 13562256 UUKJGSOWAUKHJM-UHFFFAOYSA-N 452.023 6.390 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 13669659 QTXMZLIJBPEQEB-UHFFFAOYSA-N 487.021 5.211 0 40 JKAB CC[C@@](C)(CCNC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1ccccc1OC)c1ccccc1 13752210 SYWVXIKVEJDSOS-MVSFAKPFSA-N 473.657 6.879 0 40 JKAB Cc1ccccc1OCc1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@@H]3c1ccccc1 13776303 DRDFPPKIDCTTSE-SANMLTNESA-N 470.532 6.451 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@]2(CCC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1 13801533 IQYCKNVTBPYKNK-MUUNZHRXSA-N 468.626 6.624 0 40 JKAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(OC)c1OCCOc1ccccc1Cl 13881160 WJFBKGDFTHIRQP-XSFVSMFZSA-N 479.916 5.160 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OCc1cccc(C)c1 13924346 HIIZIKKUFGOILY-BKUYFWCQSA-N 478.342 5.690 0 40 JKAB COc1cccc2cc(C(=O)Nc3nc(-c4ccc(-c5ccccc5)cc4)c(C)s3)c(=O)oc12 13939955 OUYWURWGWFFTDX-UHFFFAOYSA-N 468.534 6.153 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1 14270293 BPJYBNUYTPDNHT-IZZDOVSWSA-N 473.554 5.352 0 40 JKAB CCCCCC(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 14271778 CNYLVYZRPYOHFA-UHFFFAOYSA-N 459.059 5.056 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1 14272859 OAZYYQHNUJKHNE-RSPDNQDQSA-N 467.201 6.386 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c(OC)cc1Cl 14272880 NMVPTLRKAMBHQL-GQCTYLIASA-N 452.721 6.576 0 40 JKAB COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3c2cnn3C(C)C)cc1F 14778121 ISKUWHTYQMJVBQ-MRXNPFEDSA-N 490.535 5.089 0 40 JKAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O 14944520 LINDDCBRTACJGL-ZGOJTZKKSA-N 484.891 5.221 0 40 JKAB COc1ccc2c(C)c(CC(=O)N3CC[C@]4(O)CCCC[C@@H]4[C@@H]3c3ccc(Cl)cc3)c(=O)oc2c1 15954043 ZIVBOHTZHJHXDY-RXWNPYQGSA-N 496.003 5.201 0 40 JKAB biogenic CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 16020207 LKFIIXBFSIJOEG-FPTDNZKUSA-N 471.937 5.310 0 40 JKAB O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2 16048025 CRVSCGFOZOSTBE-UHFFFAOYSA-N 486.615 5.455 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 16162329 KEEGSZKXKKIFJG-UHFFFAOYSA-N 471.022 5.607 0 40 JKAB Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1N1C(=O)c2cccc(Cl)c2C1=O 16282434 YOMXSVDQBKTPRZ-UHFFFAOYSA-N 474.731 6.400 0 40 JKAB Cc1ccc(-n2nnnc2-c2cnn(-c3cccc(Cl)c3)c2-c2cccc(C(F)(F)F)c2)cc1 16311674 FGBGNHUCSIHAFS-UHFFFAOYSA-N 480.881 6.163 0 40 JKAB O=C(CSCCCCSCC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 16384887 SMLHSQFBJJSIDZ-UHFFFAOYSA-N 496.308 7.612 0 40 JKAB Clc1ccc(-n2nnnc2-c2cnn(-c3ccc(Cl)c(Cl)c3)c2-c2ccccc2)cc1 16491900 NQYGEQFSUKURDA-UHFFFAOYSA-N 467.747 6.142 0 40 JKAB Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1NCc1ccccc1Cl 16757336 CPQPWPJJUBPGMJ-UHFFFAOYSA-N 456.930 5.144 0 40 JKAB CCN1CCc2c(sc(NC(=O)c3ccc(OC)c(OC)c3)c2-c2nc3ccccc3s2)C1 16837177 JTZUYCRBVPRKAJ-UHFFFAOYSA-N 479.627 5.672 0 40 JKAB COc1ccc(-c2cc3c(SCC(=O)Nc4ccccc4C(F)(F)F)nccn3n2)cc1 16954730 PIMSHLWAXALVEV-UHFFFAOYSA-N 458.465 5.155 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(c1ccc(C(C)C)cc1)[C@H]1C=CS(=O)(=O)C1 16976992 NJIUOWFKQUMGEM-IBGZPJMESA-N 470.978 5.384 0 40 JKAB Cc1[nH]c2ccc(Cl)cc2c1CCN(Cc1ccco1)C(=S)Nc1cccc(Cl)c1 16977199 GQRWQPJBQRLHTA-UHFFFAOYSA-N 458.414 6.818 0 40 JKAB CCN(C(=O)[C@H](c1ccccc1)[C@@H](C(=O)N(CC)c1ccccc1)c1ccccc1)c1ccccc1 17285434 JDKGWJUCSXRNCZ-RNPORBBMSA-N 476.620 6.660 0 40 JKAB C[C@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 20010657 IKDAERBBBFJGCY-KRWDZBQOSA-N 477.413 5.062 0 40 JKAB CCN(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 20014130 AXLDUQMJPNHGSM-UHFFFAOYSA-N 488.837 5.027 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 20048021 ABWJTHMVUJJRHD-XMMPIXPASA-N 487.021 5.862 0 40 JKAB CC1(C)N=C(c2ccc(Cl)cc2Cl)C(=S)N1C(=O)c1ccc(Br)cc1 20152300 NWOCTZKVUSQPAG-UHFFFAOYSA-N 456.192 5.765 0 40 JKAB COc1ccc(CNc2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3ccc(OC)cc23)cc1 20382558 WPGZCORDJRACOF-UHFFFAOYSA-N 468.962 5.350 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 20450584 LBJGEVYMXPAWHL-SANMLTNESA-N 490.581 5.445 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc32)cc1)c1ccccc1 20483720 OCKJUZCGKPSTQX-QFIPXVFZSA-N 475.592 5.993 0 40 JKAB CCc1cccc(C)c1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(C)c(C)c2)c2ccccc21 20574166 WECYLTLOWSFRIV-LJAQVGFWSA-N 499.636 5.092 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1-c1ccccc1F 21138025 LDPUTDFHHNSEDN-UHFFFAOYSA-N 450.564 5.503 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)c(OC)c1 21595353 UXWUVGQQQJZLCB-UHFFFAOYSA-N 494.956 5.257 0 40 JKAB Cc1ccc(SCc2nnc(SCC(=O)N(c3ccccc3)C(C)C)n2-c2ccccc2)cc1 22079335 YFFOICNXCMMVKK-UHFFFAOYSA-N 488.682 6.402 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 22277263 YRNFGBQMNPUJEY-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3n2)cc1 22751405 YKFODOOODDMIRG-UHFFFAOYSA-N 493.036 5.355 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1Cl 22755740 UKAQDFRQICVEQF-UHFFFAOYSA-N 496.032 6.025 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(Cl)cc3C(F)(F)F)o2)cc1Cl 22820034 GMPBLGXSAPCADU-RMKNXTFCSA-N 499.341 7.107 0 40 JKAB COc1cccc(-c2nn(Cc3ccccc3)cc2COC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)c1 23457141 UDEHFXBBKIBTKK-AIZNXBIQSA-N 458.558 5.046 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc(CN3CCCC3)n2Cc2ccccc2)c2ccccc2)cc1 25747598 YDQLCBQYWPIJAD-HHHXNRCGSA-N 497.668 5.703 0 40 JKAB CCOc1ccccc1NC(=O)c1nc(SCc2ccccc2F)ncc1Br 28293317 RBWOUIDUJILUOJ-UHFFFAOYSA-N 462.344 5.322 0 40 JKAB CCN(CC)[P@]1(=Nc2ccc([N+](=O)[O-])cc2)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C 32693747 CXKLUZVNEQVMMS-MWWSEKAKSA-N 466.526 6.170 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)N1CCN(C(=O)c2ccco2)CC1 32910959 YPSCRJZAQRAOJW-LJQANCHMSA-N 487.581 5.067 0 40 JKAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CCc3ncc(-c4ccc(Cl)cc4Cl)o3)c2)n1 32934736 SVESPWUZLGKPKJ-UHFFFAOYSA-N 469.328 5.278 0 40 JKAB COc1ccc(-c2noc(-c3cc(N4CCN(c5ccccc5F)CC4)nc4ccccc34)n2)cc1 33140363 GNMSCQBIDNQIDB-UHFFFAOYSA-N 481.531 5.426 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1cc(C)ccc1C 33634761 UOVICJKZEZIBJP-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCc1ccc(Cl)c(Cl)c1 33660602 HJOJMTASNOAJNQ-NRFANRHFSA-N 475.397 6.340 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cccc(OCc4ccccc4)c3)n2)cc1Br 34967112 KCSNHAKUYQQNAW-UHFFFAOYSA-N 495.398 6.413 0 40 JKAB Cc1cc(C)cc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)c2C)c1 35088267 DPTCGNHTEDVTHX-YSMPRRRNSA-N 499.636 5.332 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 35392541 MAIPVWNOTBXWHV-SQHGECCQSA-N 474.601 5.170 0 40 JKAB Cc1ccc(NC(=O)c2ccc(-c3nnc(-c4ccccc4C)o3)cc2)c(-c2nc(C3CC3)n[nH]2)c1 40150982 QLJKRICCUJQLHU-UHFFFAOYSA-N 476.540 5.935 0 40 JKAB Cc1ccc(N2CCN(c3c(S(=O)(=O)c4ccccc4)cnc4ccccc34)CC2)c(C)c1 56918665 KEBVVIDLCRLWKW-UHFFFAOYSA-N 457.599 5.011 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 59294069 PMNLZIGPQUYYQV-NTCAYCPXSA-N 481.533 5.987 0 40 JKAB O=C(c1cnc2ccc(Cl)cc2c1N1CCN(c2cccc(Cl)c2)CC1)N1CCCCC1 72328399 GYKWVKJWOQTRBZ-UHFFFAOYSA-N 469.416 5.494 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 100425800 JXXRNBBHEKYACK-KPURRNSFSA-N 452.554 6.574 0 40 JKAB CC1=C(CC(=O)N[C@H](CO)Cc2ccccc2)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 101488283 XRELKWZRPOLXIU-BEEUVVJXSA-N 489.612 5.001 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)c1ccc(-c2ccccc2)cc1 102217491 JTRKPCSUMLXKDD-JKRLWXMKSA-N 467.403 6.204 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccccc3SCC(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2s1 102349146 HXHRQTYDLCLAJJ-QUJKESNLSA-N 479.671 5.890 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)c1nc2ccccc2c(=O)[nH]1 103139062 ZICSCPFZWIMMLX-SCDSTIRESA-N 463.493 5.469 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Br)c1OCc1ccccc1 107031076 XBNPAVKCFNVUHN-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O)Nc1ccccc1 214466627 FVQFXSKWOQWLNV-XDHOZWIPSA-N 472.444 5.640 0 40 JKAB COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 215701515 OZHZSSRUVBHMKL-QNGOZBTKSA-N 456.420 5.003 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)c2cc(C)ccc2C)cc1OC 222581035 JHJBEPPAURBKNI-OSVNEOKWSA-N 464.587 5.030 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222581090 FROUVBQNMIPXQU-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 222772769 UVNKIHXGHIDJNT-VWLOTQADSA-N 499.438 5.375 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1Cl 223177441 CVCJPDIRYYYTPM-RUZDIDTESA-N 483.439 5.621 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1C[C@@H]1CCCO1 223321078 RHLUQFSFCNBXJX-HDYLNDSGSA-N 454.599 5.177 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1C(C)C 223356147 AZOXQPNVZQQPRW-RUZDIDTESA-N 498.711 7.073 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2ccccc2Cl)cc1 223409691 VYNIOKBYFHKGHP-NRFANRHFSA-N 485.049 5.646 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)ccc2Cl)c1 223428097 QZJQZJDGFFUUHN-IBGZPJMESA-N 471.022 5.865 0 40 JKAB CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223433583 BOUBXEISMCJCAO-SANMLTNESA-N 464.993 5.261 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccncc1 223512115 LGVHWQRQUVZZJS-DHIUTWEWSA-N 491.414 5.672 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 223538003 HPAPHIPUXBPEJH-FQRUVTKNSA-N 481.011 5.576 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1 223587504 WZBNLTFOXXEOIJ-XMMPIXPASA-N 470.679 5.267 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223705058 JOQPLEKURMRDIH-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 223775374 MDPXZHBGELCGGV-HHHXNRCGSA-N 490.669 5.013 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](CC(C)C)c2ccccc2)cc1OC 223790041 IXHYBAARGBUYLK-CJSSZYOBSA-N 478.614 5.440 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1OCC 223812874 BBWKKYRZKROGBB-QFIPXVFZSA-N 480.649 5.201 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223876325 BRUWBVMDPQIURT-DNQXCXABSA-N 461.974 6.186 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(Sc2ccccc2)nc1 223917092 IPZNDLYULRMZFW-UHFFFAOYSA-N 452.004 6.633 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1 223966575 AQPCVBYQYOMTGF-FTJBHMTQSA-N 467.598 5.316 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 223992727 HTYIAYPSAVEJPF-KDYSTLNUSA-N 493.047 5.446 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)cc1Cl 224044462 VXAUFPWMPZBKJE-LOSJGSFVSA-N 497.064 5.691 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1C 224191924 JPXXRAGDADUONT-SANMLTNESA-N 472.629 5.237 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 224196074 ZXZCASHOKQGECM-VWLOTQADSA-N 464.650 5.538 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224276800 QMEVXNXNQQKQAE-MUUNZHRXSA-N 486.656 5.545 0 40 JKAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224363538 KYRUHPPEVYOJFA-INIZCTEOSA-N 499.445 5.004 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(CSc3ccc(Cl)cc3)c2)cc(C(=O)OC)c1 224391806 LPGZXIKYTGBDJJ-UHFFFAOYSA-N 499.972 5.466 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1cccc(C)c1 224462655 XSRFEXUHJMXEFC-XYOKQWHBSA-N 470.613 5.444 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1cc(C)cc(C)c1 224538752 CWNNJMNZMWAYBG-UHFFFAOYSA-N 472.629 5.860 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 224556643 AUTKSJUBOZIZPG-HSZRJFAPSA-N 461.071 5.461 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 224831946 RMBORYQCJVPUIC-QHCPKHFHSA-N 463.449 5.814 0 40 JKAB COc1ccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224955308 QNDSCSCIVJKOIH-KRWDZBQOSA-N 493.431 5.247 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC2CCCCC2)cc1 225121793 YWLUSMOJOYOCOX-SANMLTNESA-N 450.623 5.193 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 225141636 JBSVBDLYKCWYJD-HXUWFJFHSA-N 457.014 5.365 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225196599 RUYOHFIVXWZLRA-LJQANCHMSA-N 471.439 5.166 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCCC1 225201578 XTLAIWQERSFQQH-IBGZPJMESA-N 471.439 5.166 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)cc1Cl 225346374 WKUXLYHYKKQIOI-UHFFFAOYSA-N 477.866 6.043 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 225547995 VEFJZYYQTPAKSD-PWUYWRBVSA-N 470.657 6.239 0 40 JKAB CC(C)Oc1ccc(CCCNC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1 225568810 QZMWMNZLVIFCRP-UHFFFAOYSA-N 450.673 6.685 0 40 JKAB O=C(CCCOc1ccccc1F)NC[C@H]1CC[C@H](c2ncc(Cl)cc2-c2ccncc2)CC1 253530813 SPDLRBCNGGTADK-XUTJKUGGSA-N 481.999 6.185 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2ccc(Cl)cc2Cl)C1 257211625 BZOYZKFARNGCSC-JWQCQUIFSA-N 485.411 5.378 0 40 JKAB O=C(c1ccc(Cl)c(N2CCCCC2)c1)N1CCOC[C@@H](Cc2cncc3ccccc23)C1 257281507 OPODRIDXWSMQDS-FQEVSTJZSA-N 464.009 5.210 0 40 JKAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@H](c2cccc(Oc3cccc(F)c3)n2)C1 257317475 VJWNGAYNORILGF-QFIPXVFZSA-N 456.521 5.278 0 40 JKAB O=C(c1cccc(-n2cnnc2)c1)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257331878 XUQWJMMTUSOJJP-OAQYLSRUSA-N 466.467 5.044 0 40 JKAB O=C(O)c1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)o1 408543493 RLKWIWAIPYFVFN-UUYOSTAYSA-N 458.495 5.217 0 40 JKAB CCOc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1NC(=O)c1ccc(Cl)cc1 408554609 CRESHALKYSWBCN-UHFFFAOYSA-N 479.385 5.123 0 40 JKAB Cc1ccc(Cl)cc1NCc1ccc(OCC(=O)Nc2ccccc2F)c(Br)c1 408555078 GZYUNABVQUFENB-UHFFFAOYSA-N 477.761 6.180 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC)c(NC(=O)c3ccc(Cl)cc3)c2)cc1 408555950 BKRUKDHWPZXGER-UHFFFAOYSA-N 474.966 5.191 0 40 JKAB O=C1CS[C@H](c2cc(Cl)ccc2OCc2cccc3ccccc23)N1c1ccc(Cl)cc1 408558161 QFTWORHMYWTYHJ-AREMUKBSSA-N 480.416 7.504 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1NC(=O)c1cccc(Cl)c1 408560027 ZOMCKAKVETUXDQ-UHFFFAOYSA-N 479.385 5.754 0 40 JKAB CC(=O)N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)c1ccc(N2CCOCC2)c(C(=O)O)c1 408566151 NETOVQITYSZAOM-UHFFFAOYSA-N 494.975 5.007 0 40 JKAB O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408614819 IKVJMAGJKRTVPZ-HNNXBMFYSA-N 474.388 5.048 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(OC(C)C)c3)ccc2Cl)c1 408617266 FSAJXJQKISOHKK-UHFFFAOYSA-N 458.967 5.489 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)O)o1 408633022 LBMBSGYKGYLLSY-ODLFYWEKSA-N 498.900 5.575 0 40 JKAB O=C(Nc1ccc(Br)cc1Cl)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408639599 GBFJWDXCHIXNKN-VIFPVBQESA-N 462.558 5.401 0 40 JKAB Cc1cccc(C)c1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1 408647973 VXWBENBBYODVNR-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB C[C@@H](NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1 408663175 GVFHKKCUTKMGOH-GOSISDBHSA-N 480.948 5.272 0 40 JKAB O=C(COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)Nc1cccc(C(F)(F)F)c1 408665689 VUGWQPXZRZEQEQ-UHFFFAOYSA-N 470.447 5.332 0 40 JKAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 408680067 YJTYGTIUSGHZIH-UHFFFAOYSA-N 492.962 6.621 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(C(C)C)cc2)cc1-c1ccc(-c2ccccc2)cc1 408726764 UHSYZMHVDBOZAU-UHFFFAOYSA-N 471.604 7.890 0 40 JKAB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=C3/SC(=N)NC3=O)c2-c2ccccc2)cc1 408742017 MLTYEMJACRUUFN-XIEYBQDHSA-N 465.578 6.349 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc(Cl)c1O 408812916 PVBLLWQUEBAMBO-HFSVPUNZSA-N 472.030 6.498 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 408908200 VEWJBKJNBIJSHV-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1C 408937773 OSPILMGJWKJTPT-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 408970100 AQMBKSVJRLHQKS-UHFFFAOYSA-N 479.713 6.157 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccccc1Cl 409007259 OLCPAWOPISTGIY-UQQQWYQISA-N 494.012 6.597 0 40 JKAB COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc(Cl)c1OCc1ccccc1F 409033127 DRKYSVOHUBPSHB-BKUYFWCQSA-N 482.964 5.671 0 40 JKAB CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)NC1=S 409084893 NGTGCSSPHNWJEZ-YVLHZVERSA-N 451.375 5.049 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2cc(C)cc(C)c2)cc1 409110979 ALXJRDUDOLQWRO-UHFFFAOYSA-N 450.604 5.371 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCc1ccccc1F 409111822 CIDAGXVCZHILGC-UHFFFAOYSA-N 458.371 6.795 0 40 JKAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 409118614 RRROHSPYKALWFP-QGZVFWFLSA-N 453.007 6.413 0 40 JKAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)c2ccccc21 409128737 UCJVTGFPGKETAF-UKWGHVSLSA-N 489.380 5.748 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc(Cl)cc3)C(=O)O2)cc1OCC 409196251 YAYKAKADFMNVLZ-QNGOZBTKSA-N 491.927 5.701 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OCc1cccc(C)c1 409199610 PKYGILVJLSSQAI-YDZHTSKRSA-N 461.945 6.279 0 40 JKAB Fc1ccc(NCc2cc(Br)ccc2OCc2ccc(Br)cc2)cc1 409200893 SXXQQNDNLCMVNM-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB COc1cc(Br)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c1OC 409217482 VYHJBQSMZNHPQP-VIZOYTHASA-N 454.729 5.361 0 40 JKAB CCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409265788 PFPDEAHGWOBVRE-BSQODDMMSA-N 479.624 6.375 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1C 409352371 CDPFXXKYNHTTDI-UHFFFAOYSA-N 479.433 5.345 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409356440 GNTUQGRKWWOTSY-JOCHJYFZSA-N 479.650 5.081 0 40 JKAB CCCc1ccc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(Cc3ccccc3OC)n2)c1 585264486 DPWSLZVUBYQEMJ-UHFFFAOYSA-N 474.532 5.829 0 40 JKAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3ccc(OCC4(O)CCCCC4)cc3)CC2)c1 585270686 AOABGIGGOSYDJL-UHFFFAOYSA-N 474.041 5.128 0 40 JKAB Cc1cc(OC[C@@]2(O)CCCN(C[C@]3(O)CC[C@@H](c4ccccc4)CC3)C2)cc(C)c1Cl 585287505 NLEKQVJKRDIWNB-DURWQBQJSA-N 458.042 5.251 0 40 JKAB CC(C)[C@@H]1C[C@H](c2cccc(Cl)c2)CO[C@H]1c1cccc(OCC(=O)N2CCCCC2)c1 585292961 QGPKACRBXZBWDO-LNBJVWSJSA-N 456.026 6.249 0 40 JKAB COc1ccc(-c2cnc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)n2C)cc1 643551619 AVHJFLYIRLETJP-UHFFFAOYSA-N 481.474 6.222 0 40 JKAB Cc1ccc(CN2CCOCCOc3ccc(Nc4ccccn4)cc3Cc3cccc(c3)C2)cc1 643566840 XUTZUDPGCIPSBK-UHFFFAOYSA-N 479.624 6.136 0 40 JKAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)Nc3ccc(C)nc3)ccc21 643574321 PIMZOKXHXUHRGT-UHFFFAOYSA-N 485.632 5.357 0 40 JKAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3ccccc3Cl)Cc3ccccc31)N2CC1CC1 643577312 JKKRDBHVYPEBLG-FTJBHMTQSA-N 494.079 5.301 0 40 JKAB CC(=O)N1CCCCCCCCN(C2CCN(C(=O)Cc3ccccc3F)CC2)Cc2ccccc21 643588770 KWVMSLCGPFCYON-UHFFFAOYSA-N 493.667 5.569 0 40 JKAB Cn1cc(-c2cccc3[nH]c4c(c23)C[C@@H](NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC4)cn1 1776028936 RTILPKXOEYEQSE-AWEZNQCLSA-N 487.913 5.920 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1 624641 XKJAIWMZZYOINZ-UHFFFAOYSA-N 485.993 6.380 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4cnn(Cc5ccc(F)cc5)c4)c3N2)cc1 900623 BTHMUQRTUWVHFQ-FCHUYYIVSA-N 480.494 5.191 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 925131 HMFFQQOQKKSVIV-UHFFFAOYSA-N 472.876 5.093 0 40 JKAB Cc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2c(=O)n1Cc1cccc(Cl)c1 930707 ONEWONNNKNZQFW-UHFFFAOYSA-N 453.329 5.704 0 40 JKAB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)cc2Cl)n2nc(-c3ccccc3)nc2N1 949718 RPQAWJOWEXCEGJ-NRFANRHFSA-N 477.355 5.575 0 40 JKAB Cc1cccc(-n2c(COc3ccccc3C)nnc2SCC(=O)Nc2ccccc2Cl)c1 1328388 NPJQGELESYOZKO-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2cccs2)N(C(=O)Cc2cccs2)c2cccc(F)c2)cc1 1353967 UVVPSJCRFCJSCT-RUZDIDTESA-N 494.613 5.591 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374329 UBZOBGRUBKIYND-MUUNZHRXSA-N 492.627 5.219 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1378300 OWVWXVPGMGDGEZ-JOCHJYFZSA-N 452.986 5.008 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)CCC3)c1OC 1380144 HEKIUEIAQDJCRT-SANMLTNESA-N 488.584 5.232 0 40 JKAB CC(C)(C)c1ccc(Oc2coc3cc(OC(=O)c4cccc(Br)c4)ccc3c2=O)cc1 1772191 ZEEWITNLWGSARV-UHFFFAOYSA-N 493.353 6.865 0 40 JKAB CCCCCC(=O)NC(=S)Nc1cc(-c2nc3cc([C@H](C)CC)ccc3o2)ccc1Cl 1858112 RMZKKKQQBOJFCZ-OAHLLOKOSA-N 458.027 7.055 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 1863028 XWLDYSZWNPLNAZ-RUDMXATFSA-N 473.743 7.116 0 40 JKAB CCCC[C@@H](CC)Cn1c(-c2nonc2NC(=O)c2ccccc2Cl)nc2ccccc21 2168347 DGRJJKRNMPLLHO-MRXNPFEDSA-N 451.958 6.208 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2ccccc2F)cc1 2239842 CVWRKHFQMZOTJO-UHFFFAOYSA-N 470.476 5.091 0 40 JKAB CCCn1c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(=O)c2ccccc21 2290464 AXLCBMVXJOMSFH-UHFFFAOYSA-N 469.566 5.955 0 40 JKAB CCSc1nnc(O)n1C1=C(C(=O)Nc2cccc(C)c2)C2(CCCCC2)Cc2ccccc21 2298733 RABULAQJRDZKBR-UHFFFAOYSA-N 474.630 5.809 0 40 JKAB Cc1nc2c(-c3ccccc3)c(C)nn2c(SCc2ccccc2Cl)c1Cc1ccccc1 2408554 XMYKAUYBFTYHNJ-UHFFFAOYSA-N 470.041 7.550 0 40 JKAB O=S(=O)(c1cccc(Cl)c1)N1CN(Cc2ccccc2Cl)c2nc3ccccc3nc21 2434813 APQKCDUGUUUVPB-UHFFFAOYSA-N 471.369 5.110 0 40 JKAB COc1ccc(OC)c(-n2c(N)c(C(=O)N[C@@H](C)CCCC(C)C)c3nc4ccccc4nc32)c1 2450894 BGNUMDBPGKFCBM-KRWDZBQOSA-N 475.593 5.118 0 40 JKAB Cc1cc2occ(CC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2cc1C(C)C 2617849 MIRWRDSSTISECC-UHFFFAOYSA-N 469.588 5.303 0 40 JKAB Cc1oc2cc(OCC(=O)N[C@H](C)CCc3ccccc3)ccc2c(=O)c1-c1c(F)cccc1Cl 2645289 BWKLQIDKCPMTEA-QGZVFWFLSA-N 493.962 6.077 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(F)cc2)n2ncnc2N3)c(OC)c1OC 2707402 XUKVYBLFZXKJAH-RPWUZVMVSA-N 486.503 5.003 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CCCCC2 2739074 JVDUFHORDYRKTD-DEOSSOPVSA-N 479.667 7.054 0 40 JKAB CCOc1cc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Br)c1OCC 2748675 IWNZGBNSKJVBBH-IBGZPJMESA-N 489.395 5.324 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCCC(=O)Nc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 2890678 DFTCLUPHMUUISG-INIZCTEOSA-N 493.629 5.832 0 40 JKAB Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1Cl 3012192 NOGQHEQVQOATFV-KXBFYZLASA-N 478.858 5.486 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(c1ccccc1)c1ccccc1 3328303 MBCURAMDKQBTGH-SANMLTNESA-N 463.021 5.823 0 40 JKAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCCCc2ccccc2)ccc1Cl 3438058 PFICOFDWZYMWQW-UHFFFAOYSA-N 478.397 5.608 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1 3643700 RJIDYUQDXIZMPX-NRFANRHFSA-N 461.543 5.272 0 40 JKAB CCOC(=O)c1c(C)nc2sc3c(c2c1-c1ccc(Cl)cc1)NC1(CCCC1)NC3=O 8386925 YZNDBAFFFIKTQS-UHFFFAOYSA-N 455.967 5.527 0 40 JKAB O=C1c2cccc3cc(Br)cc(c23)C(=O)N1c1ccc(Br)c2ccccc12 8430518 QNNHKVFGJJKYGX-UHFFFAOYSA-N 481.143 6.319 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2nc(SCc3ccccc3)nc2N1 8591566 KZWOASSUTVABAT-NRFANRHFSA-N 459.600 5.560 0 40 JKAB aggregator CCOc1ccc(-c2csc(N3N=C(c4cccc5ccccc45)C[C@@]3(O)C(F)(F)F)n2)cc1 8711437 HGOGPYIWWSKXEO-XMMPIXPASA-N 483.515 6.227 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1 8831515 LNADVXMAXUKJSJ-CXUHLZMHSA-N 468.578 6.110 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)ccc1NC(=O)c1ccccc1Cl 8835583 OXJXSTVWFXRSJB-UHFFFAOYSA-N 498.004 5.515 0 40 JKAB COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)C(=O)c2ccc(Cl)cc2)cc1 8873535 ZSZPIOMFHVSIGB-UHFFFAOYSA-N 458.267 5.601 0 40 JKAB COc1c(C(=O)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)cc2ccccc2c1Br 8900830 UAZDBNDLGOPNAR-UHFFFAOYSA-N 489.369 6.424 0 40 JKAB CSc1cccc(Nc2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)c1 9116957 LGYVPJLHJXSJKW-UHFFFAOYSA-N 488.019 5.291 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1N1CCOCC1 9221457 SGYUXPQFHXDXEY-OAQYLSRUSA-N 499.640 5.199 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@H]2c2cccc(Cl)c2)cc1OC 9243753 XEXGKXHHRGSNTL-AREMUKBSSA-N 489.959 5.241 0 40 JKAB CCOc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)c1ccc(OC)cc1 9250204 PKWIZCDIPGDYNQ-UHFFFAOYSA-N 450.560 5.333 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1 9461723 GQFUQUXUAUNATC-UHFFFAOYSA-N 471.538 5.514 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc3oc4ccccc4c3c2)n2c(nc3ccccc32)N1 9526051 CZHYDKDZBPONRR-PMERELPUSA-N 498.586 7.480 0 40 JKAB COc1ccc(-n2c(SCC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc3c2=O)cc1OC 9540453 IYMCCSSICNYNJR-UHFFFAOYSA-N 490.625 5.281 0 40 JKAB CC(C)CC[C@]1(C)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)C1=O 9562137 RDWBUZSNHZVTEA-QHCPKHFHSA-N 459.999 5.176 0 40 JKAB Cc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(OCc5cccc(C)c5)cc4)nc32)cc1 9594893 YYIOVJBOPDJWND-UHFFFAOYSA-N 487.525 7.611 0 40 JKAB O=C(CSc1nnc(NC(=O)c2cc(Cl)ccc2Cl)s1)NCc1ccccc1Cl 9600127 KQRUDHLSEDAHSF-UHFFFAOYSA-N 487.821 5.159 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)=O)nnc2-c2ccccc2Cl)cc1 9664267 XFJQCJBPKBWCBD-UHFFFAOYSA-N 492.988 5.530 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@H](c2cccc(OC)c2)N(c2ccc(Br)cc2)C3=O)cc1 9679043 LJHDCGAPTHSQJT-DEOSSOPVSA-N 490.357 5.606 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)c1 9728003 DEWUOQYHTNNTEH-UHFFFAOYSA-N 450.514 5.560 0 40 JKAB O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)Nc1ccccc1Oc1ccccc1 9784975 QHQQYSNLLWTNBE-UHFFFAOYSA-N 478.961 6.414 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccccc3F)o2)cc1 9795468 KQXQOSCSUJJRQH-HSZRJFAPSA-N 488.544 5.354 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(CC)cc1)cn2Cc1ccccc1Cl 9859060 QJDVMMBFIJKFIU-UHFFFAOYSA-N 482.001 5.497 0 40 JKAB Cc1cccc(C(=O)n2nc(NCc3ccccc3Cl)nc2NCc2ccccc2Cl)c1 9948611 VXLMHVCSPJWAEJ-UHFFFAOYSA-N 466.372 5.806 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCCc3ccccc3)ccc2Cl)c1 10110300 PNRFPDUBBJJKGB-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C(C)C)nc3ccccc3c2=O)c(C)c1 10211468 AFVZFRASUKKQOM-UHFFFAOYSA-N 471.626 6.165 0 40 JKAB CC(=O)N(c1nc(COC(=O)c2sccc2-c2ccccc2)cs1)c1ccccc1F 10985501 OBSRMSVCQXBSQK-UHFFFAOYSA-N 452.532 6.052 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc2noc(-c3ccc(Cl)cc3)c2c1 11689811 HANOGKANAXWQJR-UHFFFAOYSA-N 466.877 5.204 0 40 JKAB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(-c2nc3ccccc3s2)c1C 12361196 VQBLGKPOPXOITP-UHFFFAOYSA-N 471.629 5.144 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccc(O)c3)nn2[C@@H]1c1ccccc1Cl 12377940 RVTGWMSIZWYHFH-HSZRJFAPSA-N 487.947 5.240 0 40 JKAB CCc1cccc2c(C(=O)COC(=O)c3c4c(nc5ccccc35)CC[C@@H](C(C)(C)C)C4)c[nH]c12 12482796 YFUQYRSXJUDCDH-LJQANCHMSA-N 468.597 6.469 0 40 JKAB Clc1ccc([C@@]23Nc4cc(Cl)ccc4[C@@]2(c2ccc(Cl)cc2)Nc2cc(Cl)ccc23)cc1 12555123 SZYHQYPXHYDVGY-WMPKNSHKSA-N 498.240 8.339 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@H](c4ccccc4)c4ccccn4)c23)C1 12557365 XJYBPYDBRLGFSK-AFMDSPMNSA-N 485.657 5.245 0 40 JKAB Cc1sc(NC(=O)c2c3c(nc4ccccc24)CCN(C)C3)nc1-c1ccc(Br)cc1 12599934 CCNRPBBAYOGOKI-UHFFFAOYSA-N 493.430 5.669 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(C(=O)OC)cc3)nnc2-c2c[nH]c3ccccc23)cc1 12693477 BQQISEHHLZRNBH-UHFFFAOYSA-N 484.581 5.893 0 40 JKAB COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(C)cc3)CCC(=O)N2c2ccc(C)cc2)cc1OC 13058165 BASQSSADXYSEHO-KCWPFWIISA-N 458.558 5.444 0 40 JKAB Cc1ccc(N(CCC(=O)NC2CCC(C)CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 13074386 VWXXDSLRPVBYQT-UHFFFAOYSA-N 482.568 5.294 0 40 JKAB O=C(CSc1nc(-c2cccs2)n[nH]1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 13150042 NHANBGGPACKEML-INIZCTEOSA-N 469.979 5.250 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)Nc2ccccc2)[C@@H]3c2ccc(OC)cc2)cc1 13302873 GNBYKUGSHREUBX-OLYWRWMRSA-N 467.569 6.532 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 13499309 MAMJCXFAKRTQHS-AREMUKBSSA-N 482.588 5.008 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nc(C3CCCCC3)nc3sc(C)c(C)c23)cc1 13499944 VUKMXFSBTOCNLT-UHFFFAOYSA-N 468.648 6.045 0 40 JKAB CCOc1cccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2cccc(OC)c2)c1 13502269 XUKVQJWKQAQAAS-HHHXNRCGSA-N 487.600 5.326 0 40 JKAB CCCCCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cs/c1=N\c1ccccc1 13768243 BKUIWLCDDUIDQA-IWOSFCOFSA-N 499.702 5.437 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC)sc2c1CCCC2 14082054 JGZNSKSBHWYYBE-UHFFFAOYSA-N 484.647 5.121 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(COc2ncnc3c2cnn3-c2ccccc2)cs1 14129482 YMADPUQKSBKCPD-UHFFFAOYSA-N 470.558 5.152 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(F)c(Cl)c1 14269782 WRWOKFJNBCDDBC-XBXARRHUSA-N 469.752 6.572 0 40 JKAB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nnc(SCc2c(F)cccc2Cl)o1 15975081 NJUOIMCMIOCPNJ-GOSISDBHSA-N 463.962 5.963 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1N1CCOCC1 16194065 VCUDNEOJCTWNSA-UHFFFAOYSA-N 475.328 5.129 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(-c4nc5ccccc5o4)c3C)o2)cc1Cl 16346803 QAOKSWVMXIARCK-FYWRMAATSA-N 468.940 7.677 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1cc(Cl)ccc1Cl 16525229 QKTPIDFQHQQWDJ-UHFFFAOYSA-N 490.799 6.077 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C)cc4Cl)c3)nc2c1 16611169 QKAPMRDVVPFRMK-MRXNPFEDSA-N 478.017 7.097 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3cc(-c4ccc(C(C)C)cc4)nc4ccccc34)CC2)c1C 18197290 QVQVUBCELVFHCO-UHFFFAOYSA-N 463.625 6.604 0 40 JKAB Cc1ccc(Nc2nc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cs2)cc1C 20019066 POZYZKBNQIDICP-UHFFFAOYSA-N 482.653 6.051 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](CC(C)C)c3ccccc3)c2)cc1 20105977 DWKJZECJNWZQJT-DEOSSOPVSA-N 471.022 5.966 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](CC)Oc3cc(C)ccc3C)cc2)cc1 20460479 NRYJUXLVEBNUJN-XMMPIXPASA-N 482.602 5.299 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 20610923 MKCRDEDLTNHKJK-GFCCVEGCSA-N 461.736 5.787 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)c1 20611090 YJFBLROLGNTWGU-NRFANRHFSA-N 485.632 6.313 0 40 JKAB Cc1oc(C)c2c(=O)cc(-c3ccc4c(c3)OCO4)cc(OC(=O)c3ccc(C(C)(C)C)cc3)c12 21782901 WTMOLOUANJGQIB-UHFFFAOYSA-N 470.521 6.322 0 40 JKAB Cc1ccc(-c2nn(Cn3nc(C)c(Cl)c3C)c(-c3ccc(C)c(C)c3)c2Cl)cc1C 22535236 HHQQMOGXCSKWNA-UHFFFAOYSA-N 453.417 7.077 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)cc1 22705284 DCNXTXRTAASEIF-OAHLLOKOSA-N 469.368 7.333 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccccc3N3CCCCC3)o2)cc1Cl 22716736 OYDVAEANZWBRDW-WYMLVPIESA-N 480.033 6.425 0 40 JKAB CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)[C@H](c1ccc(C)cc1)c1c[nH]c2ccccc12 27991434 HUPBQUIPAWLEGL-AREMUKBSSA-N 458.558 5.754 0 40 JKAB O=C1CN(C(=O)c2ccccc2C(F)(F)F)[C@H](c2ccc(F)cc2)c2ccc(Cl)cc2N1 28048118 VBJABPLTISRDRT-OAQYLSRUSA-N 462.830 5.682 0 40 JKAB O=C(Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccc(-c2ccc(Cl)cc2Cl)o1 32126509 QHQBKVDWYCNPTI-UHFFFAOYSA-N 474.369 5.952 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2cc(C)c3cc(S(=O)(=O)N4CCCC4)ccc3n2)c(C)c1 33087620 XVTPMOMLMUKFNL-LJQANCHMSA-N 483.659 5.064 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(C(C)(C)C)cc(Cl)c3O)o2)cc1C 33649183 NDFWNFQPVPWVOH-UHFFFAOYSA-N 456.995 6.347 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 33716209 VUXDMECDLCFJMP-UHFFFAOYSA-N 492.519 5.647 0 40 JKAB CC(C)(C)c1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(C(C)(C)C)c1O 35045093 XNJCHOQMKGQGSZ-STZFKDTASA-N 451.588 5.906 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 35131964 ZMSWSZRHZIRCSF-QFIPXVFZSA-N 483.977 5.125 0 40 JKAB Cc1cc2c(cc1Br)C(=O)[C@@](CN1CCC[C@H](C)C1)(Sc1ccccc1)CO2 35392017 BJMSWBIHQDIOAG-HJPURHCSSA-N 460.437 5.596 0 40 JKAB O=C(c1ccccc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 36628267 MQALMJINSPCEOY-UHFFFAOYSA-N 493.998 5.703 0 40 JKAB CC(C)[C@@H](NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 38536863 KCUPCMLNTUOJAB-MRXNPFEDSA-N 455.436 5.603 0 40 JKAB O=C(Nc1ccc(Br)cn1)C1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1 40148906 AWVUYSMSXFQDIZ-UHFFFAOYSA-N 496.789 5.342 0 40 JKAB COc1ccc(CCC(=O)Nc2cnc(C)n2-c2nc(-c3ccc(Cl)cc3)cs2)cc1 41124299 AJQYFKHJCJLLEY-UHFFFAOYSA-N 452.967 5.538 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)N3CCc4ccccc43)n2-c2ccc(C)cc2)cc1 44086461 CSRLZCWZTZGUEL-UHFFFAOYSA-N 455.583 5.538 0 40 JKAB O=C(Nc1ccc(-c2nc(-c3ccccc3)no2)cc1)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 46018674 MWVXSBNFWUUWBV-GOSISDBHSA-N 492.457 5.414 0 40 JKAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCC(C(=O)NC5CCCCCC5)CC4)nc23)c1 49421373 YYWDHVJAWJYXNI-UHFFFAOYSA-N 464.635 5.015 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 57640570 BCFIAWXPOPOCFH-RUZDIDTESA-N 472.637 5.376 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@H]1c1ccc(OCc2ccccc2)cc1 59227898 QEOLZUFHAYPYFZ-DEOSSOPVSA-N 472.932 5.110 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(S[C@H](C)C(=O)Nc3nccs3)sc2c1 59489615 MBVAHAWCYFPZDO-GFCCVEGCSA-N 470.601 5.133 0 40 JKAB C[C@@H](c1cccc(C(F)(F)F)c1)N(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)C1CC1 59578195 ZTXNJHIAGYIRIZ-AWEZNQCLSA-N 463.891 5.104 0 40 JKAB C[C@@H](CNC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)c1nc2ccccc2s1 63975679 LRJOUCZJKUCUHD-INIZCTEOSA-N 481.647 5.665 0 40 JKAB CCc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(SC)cc2)cc1 64558204 PSNIJMCUTXHOOX-QHCPKHFHSA-N 479.623 5.611 0 40 JKAB O=C(c1cnc2ccc(Cl)cc2c1Nc1cccc(C(F)(F)F)c1)N1CCSCC1 64819994 SQLPOFNRVFHLGB-UHFFFAOYSA-N 451.901 5.840 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4c(C)cccc4Cl)nccn3n2)cc1 67290539 QAURNZMTCSANJV-UHFFFAOYSA-N 452.967 5.488 0 40 JKAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1cccc(C(F)(F)F)c1 72333434 XXOXLRGYXNCUNR-UHFFFAOYSA-N 484.503 5.476 0 40 JKAB COc1ccc2[nH]cc(CCN/C=C3/C(=O)N(c4ccc(Cl)cc4)C(=O)c4ccccc43)c2c1 101501417 OUPVNKGAHXXMMM-LFVJCYFKSA-N 471.944 5.190 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2 103078047 DNDPVSIGZIUVKN-KKMGXYRSSA-N 486.587 6.197 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@@H](c3cccc(O)c3)C2=C(O)C1 104152654 XIWKSFFYROUWRR-NDEPHWFRSA-N 452.554 6.427 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)Cc2ccc(F)cc2)cc1 108130651 NOWJNAXPHUNRCA-UHFFFAOYSA-N 468.594 5.396 0 40 JKAB Cc1ccc(C)c(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 137372944 FEMCXHKJHMVEGZ-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1ccccc1Br 215097202 KJJYDTOGJHKIPP-LPYMAVHISA-N 498.373 6.404 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 222838102 LZVVWLZVYIYUFU-NDEPHWFRSA-N 472.629 5.549 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(C)cc1 223204616 NNEQVSPNFIUISH-MOPGFXCFSA-N 491.495 5.323 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC(C)(C)C)cc1OCC 223215666 HTYHSQSWQKMKKF-DEOSSOPVSA-N 482.665 5.447 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 223229320 PQBAVEMERRHMBQ-QGZVFWFLSA-N 451.007 5.046 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 223426704 CIJBKZBCDLBXJI-RBJSKKJNSA-N 456.630 5.401 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 223426808 ZWOKFUUAAVBYTI-KRWDZBQOSA-N 481.033 5.055 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)ccc2C)cc1 223427111 FNNRLVKXDQENKE-OAQYLSRUSA-N 450.604 5.521 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC(C)(C)C)cc1OCC 223440778 OTWPFESJHNJSIQ-HSZRJFAPSA-N 486.628 5.278 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 223441290 NQKQOWDQUCYQCH-UIOOFZCWSA-N 490.028 6.485 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 223619413 IQCYRPTZIJFIOT-NDEPHWFRSA-N 486.656 5.939 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2Cl)cc1 223726072 KKRKOYPSIZSURN-UHFFFAOYSA-N 482.911 5.398 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 224004445 NKDSIIWZEKBOIL-LJQANCHMSA-N 491.459 5.774 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(CC)cc1 224144046 HNNFCHQVOMIOTD-NDEPHWFRSA-N 472.629 5.103 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224144661 RBPBAXKGGUWOSM-IBGZPJMESA-N 489.454 5.249 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224227566 GIDXXMHNVAIRTN-NRFANRHFSA-N 467.462 5.479 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224250866 VGQYQPXNSMDKNI-MHZLTWQESA-N 456.630 5.401 0 40 JKAB COc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)cc1OC 224343602 DUDNPTRNUCINOO-QGZVFWFLSA-N 495.447 5.133 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 224400703 RNFDCTLPDOQZRL-SANMLTNESA-N 452.614 5.748 0 40 JKAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1cc(C)cc(C)c1 224536026 PUAYHFKIYTUMAH-UHFFFAOYSA-N 458.602 5.239 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 224615776 VJWJFKOFIBBADL-GOTSBHOMSA-N 480.014 6.362 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 224642672 DATOHSPUXZYNGJ-HNNXBMFYSA-N 483.823 5.502 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)c(OC)c1 224803135 FQFRHOCSLRZVDL-RPWUZVMVSA-N 450.608 5.275 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878554 NAZPZOAVBDDTLT-LOSJGSFVSA-N 491.016 5.807 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 225026618 CGSOPNPKHKBDQT-AREMUKBSSA-N 458.602 5.475 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 225246016 UXAYGXMKMOKUDT-DEOSSOPVSA-N 491.459 5.937 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1 225256186 CSBTXRMBNKGDMV-KRWDZBQOSA-N 495.458 5.155 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225286218 WZAQCKZQWSKXGI-WJOKGBTCSA-N 496.695 6.243 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 225337148 WYOOFIUQXCIVLK-HKBQPEDESA-N 498.711 6.607 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 225360719 VRJFGQYBHHSZHB-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB COc1ccc(Cn2c(SCc3ccccc3C)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 225543866 OKGRBJTXJPZHEU-UHFFFAOYSA-N 467.594 6.049 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C(C)C 225554174 SGOLUMITOAUCRJ-RPBOFIJWSA-N 461.635 5.028 0 40 JKAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225587430 UTFUHMGMSPDHMB-QFIPXVFZSA-N 460.977 5.118 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225612031 OEZLPLJEDZKUCS-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225631460 ISLQSOKCNYQZDN-CYBMUJFWSA-N 459.776 5.270 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5conc5C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 230402325 KGRUVADREYTUHF-KSRGRTODSA-N 493.732 7.663 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)c(Cl)c1)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 253577684 XIRZLUKKAOAVTF-HKDRDPIHSA-N 472.371 6.417 0 40 JKAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@H](Cc2cccc3ccncc23)C1 257242544 IDAUVZYFVOZULF-JOCHJYFZSA-N 470.544 5.284 0 40 JKAB O=C(c1cc(-c2cccc(F)c2)no1)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257259916 LAQWZSXKMFGCFJ-GOSISDBHSA-N 465.912 5.733 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2cccnc2-c2cncs2)o1 257276039 NSDCEJFXKWEFRM-HXUWFJFHSA-N 460.559 5.160 0 40 JKAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1)S(C)(=O)=O 260842633 KOTGSCFHMKIQPI-IBGZPJMESA-N 471.022 5.148 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1NC(=O)c1ccccc1 408557548 NPMBQWXCMYAVCJ-UHFFFAOYSA-N 474.538 5.541 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 408593520 ALRNXXIGLXTEFA-UHFFFAOYSA-N 472.492 5.297 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 408615928 DANUTAYMCFLXMV-UHFFFAOYSA-N 498.004 5.019 0 40 JKAB O=C(O)/C(=C/c1cn(Cc2cccc3ccccc23)c2ccccc12)Sc1nc2ccccc2[nH]1 408632687 GWDHVCOUKVEIRT-YUMHPJSZSA-N 475.573 6.937 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1Cl 408666702 OTZDBWYTXPQDTA-PMAPCBKXSA-N 471.981 5.753 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccc(Cl)cc5)cc4)c3)C(=O)[C@H]2C1 408684815 PMRSWWZTNKNSTQ-DQEYMECFSA-N 486.955 6.230 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Br)cc2)n1 408697180 FSAJBQPXDWIFAY-UHFFFAOYSA-N 467.298 5.097 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2c(C)cccc2C)nc1-c1ccc(Br)cc1 408697502 JXJVZTBHZBZCOE-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCCCC1 408713721 PYYZGVJGQDJVCY-UHFFFAOYSA-N 490.931 5.184 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]12 408720520 SQBHMCFJPQLDBX-TVNKHIRZSA-N 475.588 6.019 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)cc1 408772155 BPSZQTTZWHCUEE-UHFFFAOYSA-N 488.650 5.199 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(N3CCCCC3)o2)C1=O 408808574 MOFJWDFXKFGPNM-KKVJYACSSA-N 450.628 6.324 0 40 JKAB CCCc1sc(NC(=O)c2ccc(Br)cc2)nc1-c1ccc(Cl)c(Cl)c1 408830534 OMCDAZHRTSMDRE-UHFFFAOYSA-N 470.219 7.084 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O)Nc1cccc(C(F)(F)F)c1 408870557 WNADGZFNOLEFKQ-ODLFYWEKSA-N 490.434 5.780 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)F 408957753 VQQMAHUCOAIZMB-BBATYDOGSA-N 497.247 5.284 0 40 JKAB Cc1c(Br)ccc(NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)c1C 408980873 TZJPBQMQWMOCHJ-JOCHJYFZSA-N 451.364 5.566 0 40 JKAB C[C@@H](C(=O)Nc1ccc2ccccc2c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409026281 KYELJBALVZUTAF-IBGZPJMESA-N 460.555 5.425 0 40 JKAB Cc1ccc(OCCSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 409100871 XAUZYKSYMMATIE-UHFFFAOYSA-N 456.398 6.721 0 40 JKAB Cc1ccccc1NCc1ccc(OCc2ccc(Br)cc2)c(Br)c1 409119190 RIMPCYAVCPGGLS-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(I)c1OCc1ccc(F)cc1 409122262 ZUHWWKSZVWGEDF-UHFFFAOYSA-N 491.344 6.329 0 40 JKAB O=C(O)c1cccc(COc2ccc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)cc2)c1 409132254 NPLHZHOJSDGOMA-JJIBRWJFSA-N 473.550 5.633 0 40 JKAB CCOc1c(Br)cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409141776 BPWPWEZFDRLWJO-INIZCTEOSA-N 470.772 5.321 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409172215 DESNGHSDPAGHQD-PWLKQHPYSA-N 462.515 7.254 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)c(C)c1 409176316 KFEAQTHFCPYNCM-MOSHPQCFSA-N 464.568 5.723 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 409235563 CGVMNHBDTLXWMV-YDZHTSKRSA-N 476.960 5.637 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 409331226 DKEUTXLBUQQGRA-HVHOJJEHSA-N 469.924 5.170 0 40 JKAB Cc1ccc(CNC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409411101 CBIDERIINDGJLV-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cc(Br)ccc1O 409411985 PAMBUZPUEJCGOK-UHFFFAOYSA-N 483.391 5.317 0 40 JKAB COC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCCn3nc(C)cc3C)c2)CC1 585272692 VLSYIBUSMSVIIY-UHFFFAOYSA-N 498.067 5.682 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(CC2(C(=O)NC3CCN(C)CC3)CCC(OC)CC2)cc1 643550651 LQTZFDXJHLAWPO-UHFFFAOYSA-N 485.068 5.344 0 40 JKAB CCN1CCCCN(C(=O)c2cc(CC(C)C)no2)[C@@H](CC(C)C)COc2ccccc2C1=O 643583979 HCKUYYBRZCPVQR-QFIPXVFZSA-N 469.626 5.065 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 673906 DRNSCHAKJPOVBN-OCCSQVGLSA-N 475.323 6.472 0 40 JKAB CCc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc5c(c4)OCCO5)nc23)cc1 721004 JFVFEROANDYTQH-UHFFFAOYSA-N 468.435 5.001 0 40 JKAB C[C@H](Oc1ccccc1)C(=O)Nc1ccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 839391 KITQOVOTQOSZEU-IBGZPJMESA-N 461.521 5.867 0 40 JKAB CC1CCN(C(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Cl)cc2)C[C@H]3C(F)(F)F)CC1 867029 OKRIZURCFNZJGI-GJZGRUSLSA-N 461.315 5.722 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)NCCc2ccccc2)cc1 884139 MPHUZWAPXWJCEB-UHFFFAOYSA-N 485.653 5.273 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@@H]3C(F)F)cc1 900527 FAMZSKTVCMJNHM-FGZHOGPDSA-N 453.537 5.653 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2cccc(Cl)c2)cc1 917132 OVLXLPLTXRLFLZ-UHFFFAOYSA-N 464.978 5.251 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 922505 KESKTTYGPWBEKA-HHHXNRCGSA-N 490.625 5.422 0 40 JKAB CC(C)(C)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc(-c3ccc(F)cc3)cs2)cc1 932868 NQEAETILHQJQPU-UHFFFAOYSA-N 481.637 5.616 0 40 JKAB O=C(Nc1ccccn1)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cccc(OCc2ccccc2)c1 956710 WEMGHKKIRVJOCI-HHHXNRCGSA-N 492.604 5.229 0 40 JKAB CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1 1001078 ZJTCZCHBPZQMNO-VWLOTQADSA-N 475.386 6.117 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)cc1 1224336 CFUHWEUZOAUXHF-UHFFFAOYSA-N 459.575 5.009 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1 1331794 GHBQTGQOQMJJBQ-MUUNZHRXSA-N 498.604 5.106 0 40 JKAB COc1ccc(NC(=O)[C@@H]([C@@H]2CC=CCC2)N(Cc2cccnc2)C(=O)Cc2ccccc2)c(OC)c1 1405506 FPFYJZORCNIYBO-FUFSCUOVSA-N 499.611 5.034 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccccc1Cl 1463826 LFEDPZHORLSIKM-UHFFFAOYSA-N 462.885 5.666 0 40 JKAB biogenic O=C(COc1ccc(Br)cc1Br)Nc1ccc(OCc2ccccc2)cc1 1800452 GAHIGJXPGZRPGK-UHFFFAOYSA-N 491.179 5.808 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)cc4C)cc3)nc2c1 1866325 DIVVFRASOQLEFJ-QGZVFWFLSA-N 457.599 6.752 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)sc2c1CCC2 1895919 YTROGNOFRPDEOP-UHFFFAOYSA-N 495.651 5.816 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1cccc(I)c1 2053152 HWPHLAADZONQCA-UHFFFAOYSA-N 488.712 6.314 0 40 JKAB COc1ccc(C(=O)N2c3ccc([C@@]4(C)CC(C)(C)Nc5ccccc54)cc3C(C)=CC2(C)C)cc1 2066385 LVOCJHOSBPCIMH-JGCGQSQUSA-N 480.652 7.438 0 40 JKAB CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 2095540 MTEOPRSQGHOBCT-SANMLTNESA-N 499.563 5.693 0 40 JKAB biogenic Cc1c(CC(=O)NCC2CCC(C(=O)O)CC2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 2158673 FILICPQBOYAFHZ-UHFFFAOYSA-N 467.562 5.003 0 40 JKAB biogenic Cc1ccc(C)c(C(=O)COC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)c1 2304666 YNWCIKLZTZIOBQ-UHFFFAOYSA-N 472.544 6.620 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2)n([C@H](C)c2ccccc2)c2nc3ccccc3nc12 2332328 FTOBKOPFQQOORP-GOSISDBHSA-N 464.525 5.623 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cccc(OC)c1 2446000 GTCVMGZPWGZAGG-UHFFFAOYSA-N 460.559 5.497 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)c(Cl)c1 2453053 FGMZAHGPEZBKAJ-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB FC(F)(F)c1ccc(N2CCOCC2)c(NC(=S)Nc2ccc(Cl)cc2Cl)c1 2532769 XSNUZVJADBYYIR-UHFFFAOYSA-N 450.313 5.658 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)c1 2720630 JAQRBDFBIYPORW-UHFFFAOYSA-N 454.555 5.215 0 40 JKAB FC(F)Oc1ccc(-c2nnc(-c3cccc(COc4ccc(Br)cc4)c3)o2)cc1 2803703 YUKDVTUUPHQGJZ-UHFFFAOYSA-N 473.273 6.347 0 40 JKAB Cc1ccc(N[C@@H](c2ccc(Cl)cc2Cl)c2nnnn2C2CCCCC2)cc1Cl 3062579 CBAPFYHCNZELJS-FQEVSTJZSA-N 450.801 6.648 0 40 JKAB O=S(=O)(c1cccc(-c2nnc(SCc3ccccc3)n2-c2ccccc2)c1)N1CCCCC1 3265506 JEJDVDDWWOSWKK-UHFFFAOYSA-N 490.654 5.401 0 40 JKAB Cc1sc2nc(CN3CCCCC3)nc(Sc3ncc(C(F)(F)F)cc3Cl)c2c1C 3279279 DDVCDIPPSDNXJG-UHFFFAOYSA-N 472.989 6.512 0 40 JKAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)c1 3280966 LZPABIQQEMEBFI-UHFFFAOYSA-N 469.868 5.453 0 40 JKAB CCOc1cc(/C=C/C(=O)Oc2ccc3cc(Br)ccc3c2)ccc1OCC(C)C 3302493 CIKGHCYAAJNVIV-WUXMJOGZSA-N 469.375 6.655 0 40 JKAB COc1cc(-c2nnc(CSc3nnc(Nc4ccc(C(C)C)cc4)s3)o2)cc(OC)c1OC 3319344 RAIOPVNVVOYZBU-UHFFFAOYSA-N 499.618 5.773 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)s1 3328289 RFSJITAOGGVBOM-UHFFFAOYSA-N 484.912 5.908 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)Nc1cccc(Cl)c1 3347387 SRLFKNDJYKGYNL-UHFFFAOYSA-N 496.057 5.769 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)Sc1nnc(-c3cccs3)o1)oc1ccccc12 3351821 OQMPNAWOARSZQN-GFCCVEGCSA-N 451.529 5.825 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)n1-c1ccccc1 3433596 NIRJKAMMIMJEBF-MBSDFSHPSA-N 458.587 5.510 0 40 JKAB COCc1c(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)oc2ccccc12 3451337 XYYVMWNAYPNXHR-UHFFFAOYSA-N 486.549 5.960 0 40 JKAB CCCc1ccc(-c2ccc(-c3noc(-c4cc(-c5ccc(F)cc5)nc5ccccc45)n3)cc2)cc1 3583700 HJMHFHLLRKTRFS-UHFFFAOYSA-N 485.562 8.377 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc2)c1 3991877 HLIWPCPBPDWWRI-UHFFFAOYSA-N 475.035 5.630 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)C23CCN(Cc2ccccc2)CC3)cc1 4489334 ACSOLLCGWHQVFF-UHFFFAOYSA-N 485.653 5.215 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3ncnc(SCC(=O)N4CCCc5ccccc54)c23)C1 6075281 BZCLVHCQLAYCOT-KRWDZBQOSA-N 451.661 5.914 0 40 JKAB Cc1nc(C)c(C(=O)O[C@H]2C[C@@H](C(C)C)C[C@@H](C)[C@H]2C)cc1C(=O)O[C@H]1C[C@@H](C(C)C)C[C@H](C)[C@H]1C 8386948 LPZFLVVVDYMPTQ-CRWNEZMRSA-N 499.736 7.426 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3ccccc3SCC(=O)Nc3ccc(C)cc3)cc2)CC1 8726463 YWFHBSPYDRQBOP-UHFFFAOYSA-N 488.657 5.120 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)nc3ccccc32)cc1 8752833 FTJGYKHLEKCMNZ-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3cccc(C)c3C)C2)nc2ccccc21 8753094 RGNFVVZCCVYJSH-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1oc2ccccc2c1COc1ccccc1 8818937 NATVQPAEPKYALX-UHFFFAOYSA-N 458.514 6.451 0 40 JKAB CCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC 8838169 OAJZBHSYVZUAPS-FREGXXQWSA-N 486.612 6.905 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccc(Cl)cc3)CC2=O)cc1 8871471 FICJUQPOWJJJFJ-OAQYLSRUSA-N 474.004 6.378 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3cccs3)c3cc(Br)ccc32)c1 8927719 DWPACEJXGSQMPQ-HSZRJFAPSA-N 470.388 5.135 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)C(=O)NC3CCCC3)nnc2-c2cccc(C)c2)cc1 9128984 UPPPWSVBHCSEHX-GOSISDBHSA-N 450.608 5.181 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)N1c1ccc(Cl)cc1 9136607 ABUKOAZSAWSQEG-BKUYFWCQSA-N 456.350 6.813 0 40 JKAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N1CCC(C(=O)N2CCCCCC2)CC1 9216772 NXOUQMFXRNDFPZ-UHFFFAOYSA-N 475.608 5.548 0 40 JKAB O=C1S/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1ccc(Br)cc1 9233485 BXKZNJYQGGFLMK-REZTVBANSA-N 492.192 5.929 0 40 JKAB O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1 9241793 CHKMKYDWFAMNIT-UHFFFAOYSA-N 471.969 6.984 0 40 JKAB Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)NC[C@H](c1ccco1)N1CCCC1 9244641 GYBMJMBEIPGQRW-XMMPIXPASA-N 459.546 5.184 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2cc(C)ccc2O[C@@H]3c2ccc(SC)cc2)cc1OC 9291734 SZHLKRQEEWPADB-KAYWLYCHSA-N 498.608 5.538 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1cc(Cl)ccc1Cl 9369720 CZTDEZMLZVJLSB-QFIPXVFZSA-N 484.452 6.616 0 40 JKAB O=c1/c(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)sc2nc3ccccc3n12 9424153 RKLMMCWQNPWEJA-CIAFOILYSA-N 453.350 5.343 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)c(C)n1CCc1ccc(F)cc1 9548111 UOHQARKBKDDTBU-XMMPIXPASA-N 493.560 5.357 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCc2ccc(Cl)c(Cl)c2)nn1 9578269 MUSWWHLPNQRGNF-UHFFFAOYSA-N 462.402 7.314 0 40 JKAB Cc1ccc2[nH]c(-c3cccs3)c(CCC(=O)N3CCN(C(=O)c4cccs4)CC3)c2c1 9619668 PMKYJMUUOXHWDZ-UHFFFAOYSA-N 463.628 5.184 0 40 JKAB O=C(NC1CC1)[C@H](Sc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1)c1ccccc1 9645333 IHACSZUYPMZIAZ-JOCHJYFZSA-N 462.525 5.325 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](Sc1nncn1-c1ccccc1OC)c1ccccc1 9671083 DWRWAOFTGXACRG-HSZRJFAPSA-N 460.559 5.147 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(oc4ccccc43)c2=O)cc1 9834372 IBNWIRWEOWLHJF-UHFFFAOYSA-N 491.956 5.525 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1 9834629 AUYVLWBOWVXION-UHFFFAOYSA-N 459.527 5.132 0 40 JKAB CCc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc4c(c3)OCCO4)c2c1 9847395 CIADWDSZWVAJRX-UHFFFAOYSA-N 480.973 5.798 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1cccc(Cl)c1 9856100 VPJZCYQYUCYRSS-UHFFFAOYSA-N 478.907 5.062 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1 9871703 GLCVEBSFVNXANO-INIZCTEOSA-N 455.514 5.134 0 40 JKAB O=C(c1ccccc1)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 9948533 DXIPKXLPMQTELZ-UHFFFAOYSA-N 452.345 5.498 0 40 JKAB Cc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccccc23)c1 9969496 NFWAZUDLACIEBF-UHFFFAOYSA-N 471.586 5.594 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)cc1 9970996 UXZMFWFJFRQROO-GDLZYMKVSA-N 478.979 7.242 0 40 JKAB CCc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc3ccccc3oc2=O)cc1 10245565 SJPAUXUKONBJRV-UHFFFAOYSA-N 452.466 5.606 0 40 JKAB CCn1c(SCCCCn2c3ccccc3c3ccccc32)nnc1-c1ccc(OC)cc1 10274665 UGYYAJNISGWTHM-UHFFFAOYSA-N 456.615 6.654 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)c4ccc(C(=O)c5ccccc5)cc4)n3)oc12 10749472 KGJZPRRXERUDPW-UHFFFAOYSA-N 468.534 6.438 0 40 JKAB COc1ccc(NC(=O)[C@@H](Sc2nnc(Cc3csc(C)n3)o2)c2ccccc2)cc1Cl 11104048 QPCCDDJEJHGNLK-FQEVSTJZSA-N 487.006 5.559 0 40 JKAB COc1ccc2c(C)c(CCC(=O)Nc3nc(-c4c[nH]c5ccccc45)cs3)c(=O)oc2c1 11811879 OQMHPEKQIYSWCO-UHFFFAOYSA-N 459.527 5.286 0 40 JKAB Cc1cc(=O)oc2c(C)c(OC(=O)C3CCC(CNC(=O)OCc4ccccc4)CC3)ccc12 11867498 UTWWJRALOAMHEY-UHFFFAOYSA-N 463.530 5.048 0 40 JKAB biogenic CCc1ccc2c(c1)[C@]1(Nc3ccccc3-c3nc4cc(C)c(C)cc4n31)C(=O)N2CCc1ccccc1 12413475 NOXPLORRBDOYRQ-MGBGTMOVSA-N 498.630 6.598 0 40 JKAB COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCCC3)cc12 12418941 MQJNHTKURVFLLQ-UHFFFAOYSA-N 496.610 5.353 0 40 JKAB Cc1ccc(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1C 12482812 VFVMWSVUZMNKFZ-HHHXNRCGSA-N 478.633 6.270 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1OCc1ccccn1 12527702 OYSSFZQMAOAAMF-UHFFFAOYSA-N 481.577 6.122 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(-n4ccnc4)cc3)[C@H]2c2ccccc2OC)cc1 12558962 QYIJVGJMSCKFPB-LBNVMWSVSA-N 496.567 5.013 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)nn4c2C(=S)NC[C@H]2CCCO2)CCCC3)cc1 12590657 FYGUCGYHHIAWER-JOCHJYFZSA-N 470.642 5.559 0 40 JKAB O=C(Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1)Nc1ccc2ccccc2c1 12735154 KPHWKGMNONQXJR-UHFFFAOYSA-N 485.392 6.129 0 40 JKAB COc1ccc(-c2nc(Cn3cnc4scc(-c5ccccc5)c4c3=O)cs2)c(OC)c1 12761887 JDVZJMZQCJGPSY-UHFFFAOYSA-N 461.568 5.314 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](C)Sc2nc3sc(C)c(-c4ccc(F)cc4)c3c(=O)[nH]2)cc1 12780017 PAJHIZGBTDHTQH-OAHLLOKOSA-N 467.591 5.205 0 40 JKAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)N3CCCC[C@H]3C)c2)cc1 12783727 QUMULNQUWQAOGQ-OAQYLSRUSA-N 478.614 5.105 0 40 JKAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1ccccc1COc1ccccc1 12797177 QBDDRLAEPGDESS-UHFFFAOYSA-N 490.603 5.985 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)n2)cc1OC 12925481 IFTULHIBRYVENN-UHFFFAOYSA-N 499.643 5.213 0 40 JKAB CCc1ccc(-c2nc(C)c(C(=O)N(C)CC(=O)Nc3c(Cl)cccc3Cl)s2)cc1 12999706 ONHMFBRFFHHKBB-UHFFFAOYSA-N 462.402 5.698 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(Cl)c2)cc1OC 13026346 PESJXOJRGASCRW-XMMPIXPASA-N 482.964 5.397 0 40 JKAB O=c1c2ccccc2n2c(=S)n(CN3CCC[C@@H]3c3cccs3)nc2n1-c1ccccc1 13070088 ZCKPCAWTNIUGTN-HXUWFJFHSA-N 459.600 5.025 0 40 JKAB COC(=O)c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)cc1 13095824 JCMNEAMHAJFMPB-UHFFFAOYSA-N 474.973 6.148 0 40 JKAB COC(=O)C1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CC1 13116952 SPSQBAWRAVOUKL-UHFFFAOYSA-N 474.051 5.515 0 40 JKAB Cc1ccc(-c2nnc(O[C@H](C)C(=O)Nc3ccccc3-c3ccccc3)c3ccccc23)cc1 13134507 VJUWZAHMDKOETJ-OAQYLSRUSA-N 459.549 6.678 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494680 OPNUTJNDARELRC-XMMPIXPASA-N 472.637 5.430 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2c(C)cccc2C)cc1 13498332 QPXQZEJQFYYFDL-MHZLTWQESA-N 460.643 6.049 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499007 WBCQXMVFPHUXHN-SANMLTNESA-N 486.664 5.676 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc12 13499202 TYQCNPXGOHVTSP-HHHXNRCGSA-N 496.615 5.172 0 40 JKAB Cc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)S(=O)(=O)c2ccc(C)cc2)cc1 13499226 KMOYSOIOMFCUTD-UHFFFAOYSA-N 460.599 5.153 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500266 ZFCSYANUBUUWNB-QFIPXVFZSA-N 464.639 5.039 0 40 JKAB CC[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714198 NMKDDGUDFNQMPQ-JOCHJYFZSA-N 458.967 5.316 0 40 JKAB CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1OC 13770487 DIDRDADLVCXBRP-CYXNTTPDSA-N 490.531 5.064 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 13799264 LGECEKOIEJPHEE-AOYPEHQESA-N 477.402 6.870 0 40 JKAB CCc1sc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)nc1-c1ccccc1 13944789 HQUAITVURNZHGC-GOSISDBHSA-N 493.032 5.537 0 40 JKAB CCOC(=O)CCn1nc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1 13960791 SMMSRQHSYMXOKA-UHFFFAOYSA-N 478.184 5.695 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2)cc1 14153834 HDRKOAIKCAXYAQ-UHFFFAOYSA-N 497.375 5.365 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)cc3)oc2c1 14272239 DOSABVQFJYNSMN-UHFFFAOYSA-N 463.320 7.622 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 14980267 MDZKJHQSJHYOHJ-WWDUYRIUSA-N 472.710 6.204 0 40 JKAB biogenic CSc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1 15042021 MXBRVNYJVDFCGY-UHFFFAOYSA-N 482.030 5.551 0 40 JKAB Cc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)Nc3ncc(Cl)cc3Cl)c3ccccc3n2)c(C)c1 15280177 XXPGXMPWUKWQKS-INIZCTEOSA-N 494.378 6.404 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1cc(C)ccc1C 15783660 PDTPURDCYMNPDX-DQEYMECFSA-N 496.636 5.655 0 40 JKAB COc1ccccc1NC(=O)c1nc(SCc2cccc(C)c2)ncc1Sc1ccccc1 15860640 QBSXXFUOCKBSQV-UHFFFAOYSA-N 473.623 6.489 0 40 JKAB CC(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Br)cc3s2)cc1 15881792 CDNVSCIGWVFGGU-UHFFFAOYSA-N 466.360 5.503 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc5ccccc45)c3)nc2c1 16611237 DEBJHTFIQHKPCF-GOSISDBHSA-N 479.605 7.288 0 40 JKAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 17270155 WVMAZVYVWCTORZ-UHFFFAOYSA-N 495.626 5.342 0 40 JKAB CC(C)(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 17721730 MEHNVWVGHSGVRX-SMIHKQSGSA-N 460.961 5.689 0 40 JKAB COc1cc(-c2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccccc3)[nH]2)cc(OC)c1OC 18194610 RTXACQPONLGVOP-UHFFFAOYSA-N 454.448 6.455 0 40 JKAB C[C@@H](Sc1nnc2sc3ccccc3n12)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 18331912 QLILJTKPDYGPBZ-SNVBAGLBSA-N 451.558 5.355 0 40 JKAB CC(C)c1ccc([C@H]2C3=C(NCCN=C3c3ccc(Cl)cc3)C(=O)N2c2ccccc2)cc1 19938749 RZOPIMDXYGDQGE-MHZLTWQESA-N 455.989 5.898 0 40 JKAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)c1ccc(OCCSc2ccccc2)cc1 20105766 QRFYNYQQIAGRDH-UHFFFAOYSA-N 487.596 6.506 0 40 JKAB CCC(=O)Nc1ccc(Nc2nc3cc(Cl)c(Cl)cc3nc2-n2nc(C)cc2C)cc1 20177213 FOJVQACTVHHLMG-UHFFFAOYSA-N 455.349 5.831 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1 20239916 OJGFNJOKLVLRED-UHFFFAOYSA-N 458.671 5.972 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1 20487764 PUWOOCHKSHIYDJ-HHHXNRCGSA-N 470.594 5.624 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1cc2ccccc2o1 21576195 GEBGNZDXDMVXNH-UHFFFAOYSA-N 465.509 5.394 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccc(F)cc1 22109820 OGWVOOWZJMQPDA-UHFFFAOYSA-N 451.365 5.117 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2cc(Cl)ccc2C)cc1 22277621 XOUAMSVOLHCTCY-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2ccc(Cl)cc2)C1 22635308 ADKPIAOEKAVVNU-INIZCTEOSA-N 490.069 5.076 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1cccc(-c2cnc3ccccc3n2)c1 24522808 SOSKGQHGGRBOSV-UHFFFAOYSA-N 474.520 5.836 0 40 JKAB COc1cc2sc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)nc2cc1Cl 32126362 BFHSIXWWJWQGGG-UHFFFAOYSA-N 484.002 5.664 0 40 JKAB O=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1cc(Br)ccc1Cl 32127781 VGRDVAKHMKRJTM-UHFFFAOYSA-N 477.745 7.316 0 40 JKAB O=C(COc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1)N1CCCC1 32616794 UHSSTCCTMKNZSM-UHFFFAOYSA-N 487.397 6.333 0 40 JKAB O=C(CSc1nncn1-c1cccc(Cl)c1)Nc1ccccc1SCC(F)(F)F 32754819 BPNHIGJYIDZTQS-UHFFFAOYSA-N 458.918 5.306 0 40 JKAB O=C(CS(=O)(=O)Cc1c(Cl)cccc1Cl)Nc1ccccc1Oc1ccccc1 32796799 RNZABXVNXSQWBZ-UHFFFAOYSA-N 450.343 5.339 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)Nc3cccc(F)c3)cc2s1 33018280 CBGDUMQEHUZQGN-UHFFFAOYSA-N 466.563 6.119 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc4ccccc4c3)ccc2Cl)c1 33735437 WAUMUMMNDYTIPL-UHFFFAOYSA-N 464.974 6.163 0 40 JKAB Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CC[C@@H](C(C)(C)C)C2 35240713 LYHUTCDRNIAARM-QGZVFWFLSA-N 481.061 7.366 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@H]4C)c(Cl)c3N2)cc1 36048440 BNMPQTIPKGJZJX-FSDCSDTHSA-N 454.924 5.908 0 40 JKAB COc1ccc(CCNC(=O)c2scc(-c3ccc(F)cc3)c2-n2cccc2)cc1OC 38653856 PDHRCPYBQBFXOQ-UHFFFAOYSA-N 450.535 5.335 0 40 JKAB CCc1cccc2c(/C=C3/C(=O)N(CC)C(=S)N3C)cn(Cc3ccc(Cl)cc3Cl)c12 39556337 VHTCWUPNKIZBQB-NHDPSOOVSA-N 472.441 5.979 0 40 JKAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1nc(-c2ccccc2Cl)cs1 40005065 BRGFZJZGMUEIPZ-UHFFFAOYSA-N 480.903 5.108 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCCN4CCN(c5ccccc5)CC4)c(C)c3O)n[nH]c2C)cc1 47284531 NYKVZZGALJPHQD-UHFFFAOYSA-N 498.627 5.276 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2c(sc3ncccc32)c1=O 48988331 WEJRSUCDPCUYQZ-UHFFFAOYSA-N 492.548 5.556 0 40 JKAB Cc1cc(NC(=O)c2ccc(OCc3ccccc3)cc2)cc(C)c1I 59294058 NMTMNSAEJNGDGG-UHFFFAOYSA-N 457.311 5.739 0 40 JKAB COc1cc(C(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc(OC)c1OC 59294162 FTEJNLUXWGNIHP-UHFFFAOYSA-N 476.982 5.361 0 40 JKAB CC(C)c1c(C(=O)N[C@@H](C)c2ccc(F)c(Cl)c2)cnn1-c1ccc(C(F)(F)F)cn1 60015597 VROOKRAGMAALIO-LBPRGKRZSA-N 454.855 5.693 0 40 JKAB CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1cccc(CSc2ccccn2)c1 62587417 LKQRZIJGOJONMP-LJQANCHMSA-N 489.670 5.695 0 40 JKAB Cc1nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc(O)c1Cc1ccccc1 65330901 FRXBRMZAPWXTIV-UHFFFAOYSA-N 458.465 5.443 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)cc1 67216747 VZVISTDJXPSZHD-UHFFFAOYSA-N 484.046 6.174 0 40 JKAB COc1ccc(Cn2c(SCc3ccc(Br)cc3F)nc3ccsc3c2=O)cc1 71768752 XFFWMQFUCKENRO-UHFFFAOYSA-N 491.407 5.709 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N[C@@H](C)c3ccccc3)c(Cl)c2)cc1NS(C)(=O)=O 72050028 VVEHWCNAOXGNGT-INIZCTEOSA-N 457.983 5.445 0 40 JKAB COc1ccc(CN(C)C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccccc2OC)cc1OC 97674240 BQILNOUMISYVEC-ICFOKQHNSA-N 483.568 5.237 0 40 JKAB ClC1(Cl)[C@H]2C(c3ccccc3)[C@H]3C(Cl)(Cl)[C@]3(c3ccccc3)O[C@]21c1ccccc1 100563849 ARIVSUNOHKGQHS-KLARFABHSA-N 476.230 7.199 0 40 JKAB CCCCCc1nnc(NC(=O)c2ccccc2SCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)s1 102358434 FEWZCMCKRCWOFQ-CGBFIWBNSA-N 486.707 5.556 0 40 JKAB CCCC[C@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1 102750247 TUOGVVHZFULDKU-HAFPXEGZSA-N 471.395 5.344 0 40 JKAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@H](C3=C(c3ccc(C)cc3)c3ccc(C)cc3)[C@H]2C1=O 102799715 MBUZLQHZBJEZQJ-ALMNYQQGSA-N 489.571 5.514 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(F)cc2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 105906504 YZAWMMKIZCUHBP-PCCBWWKXSA-N 490.840 5.549 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 106521089 HZGODJXDEGJYTO-DHNNRRLOSA-N 472.585 5.420 0 40 JKAB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2)C1=O 214170396 VRCGJWLGHHFTJH-BRJLIKDPSA-N 494.056 7.053 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1Cc1c(F)cccc1Cl 215175823 PJRXZEBSEHHSLI-WSDLNYQXSA-N 471.912 6.434 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 222688942 RGWSBKGBVFYFRI-HSZRJFAPSA-N 495.447 5.493 0 40 JKAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(Cl)cc1 222733586 GWKSPFAIPOGRCS-ZDUSSCGKSA-N 459.826 5.292 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)ccc1C 222932965 WGRLZCXDNKQHGR-HXUWFJFHSA-N 462.615 5.474 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)c(C)c1 223183840 IXRJIWNEJJOWML-DLBZAZTESA-N 495.845 5.122 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1c(F)cccc1Cl 223243615 PUQVQKPPFRSUMX-LJQANCHMSA-N 491.843 5.573 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223360675 MWAUJQIVEYUETI-NRFANRHFSA-N 465.421 5.223 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 223422137 NASAWVJKMRPCQV-CUBQBAPOSA-N 472.629 5.237 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 223639250 KONCBAVWLARVJB-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 223708191 WVDWKKYHNTWFGW-NIYFSFCBSA-N 499.001 5.716 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)c2cccc(C)c2C)cc1 223771587 CUSJBDYLSUUZHF-UHFFFAOYSA-N 499.636 5.432 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 223792504 XNUBBHGCSIBKME-HSZRJFAPSA-N 459.030 5.566 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 223853055 AGWUEBPMIZCKRL-JOCHJYFZSA-N 479.448 5.713 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccc(C(C)(C)C)cc1 224181965 ZVMRPLWCYLNHLV-UHFFFAOYSA-N 486.381 6.726 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 224284963 PVGJLZPFZIJRRZ-QHCPKHFHSA-N 493.500 6.093 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 224350806 RQQYGMMWFMESCX-UIOOFZCWSA-N 474.029 7.043 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccccc1C 224377317 MRQHZWOPJLAELZ-UHFFFAOYSA-N 479.020 5.897 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Cl)cc1 224458517 UQDBPLVJBXHZJG-RPWUZVMVSA-N 460.990 5.711 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224645166 WNXLMMDFKNMCPH-GOSISDBHSA-N 493.500 6.093 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 224704667 FHJBJJBJZACWHT-QHCPKHFHSA-N 461.071 5.461 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccc(C)o3)cc2)cc1 224726336 AYGHQVJEBIKSMD-JWQCQUIFSA-N 457.555 5.961 0 40 JKAB COc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1OC 224783288 HVRHAHQHROJABC-LJQANCHMSA-N 487.040 5.156 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 224788455 PTPVRNRDIWZKRW-KRWDZBQOSA-N 456.995 5.503 0 40 JKAB Cc1cccc(CN(C(=O)CCSCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224813558 FCAOPZBZPGCKHJ-MUUNZHRXSA-N 488.697 5.783 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NCC(C)C)cc1 224836808 KHKQEKQHKSCIGD-HSZRJFAPSA-N 479.448 5.514 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 224856912 UDTKXMHVMOIGSR-UHFFFAOYSA-N 484.883 5.073 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 224873579 RGWNOEKJTDMJFD-RUZDIDTESA-N 466.984 5.186 0 40 JKAB CCCCc1ccc(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)cc1 224883638 BEUWDMWDQMWKTJ-UHFFFAOYSA-N 479.646 5.200 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)ccc1F 224911832 IIQXSJOORADIFK-BJKOFHAPSA-N 498.410 7.273 0 40 JKAB COc1cccc(CN(C(=O)COc2cccc3ccccc23)[C@@H](C)C(=O)NC2CCCCC2)c1 224947497 GPHQLTVKKVSOBA-NRFANRHFSA-N 474.601 5.093 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c(I)c1 225016430 MDZBWHMFFVGBOJ-INIZCTEOSA-N 484.337 5.343 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 225036568 JKDWIIPYBQSXHV-RUZDIDTESA-N 487.109 6.138 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC2CCCCC2)cc1 225059479 FQRCLYMXOHXVAR-SANMLTNESA-N 450.623 5.193 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225166567 MMPUIQUPTMYOSB-IBGZPJMESA-N 459.030 5.350 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225191625 JCRSQWVEQJXSDA-FQEVSTJZSA-N 485.466 5.556 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 225197160 ZXURUSLPGHBIBF-IRXDYDNUSA-N 451.394 5.013 0 40 JKAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)c3ccc(-c4ccccc4)cc3)cs2)cc1 225250117 UWRWCHQWUKWFOE-KOEQRZSOSA-N 485.634 6.750 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 225301053 IOYYFXVYACMLLK-MOPGFXCFSA-N 479.448 5.793 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCSCc1ccccc1Cl 225320157 YFBKHILEUOLBAL-JCMHNJIXSA-N 471.047 5.530 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225362066 QAVIZQVSUDPQHC-FQEVSTJZSA-N 490.258 6.176 0 40 JKAB Fc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1 225376337 DRTZNJOXZIEBIU-IZLXSDGUSA-N 498.627 6.510 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 225398587 CUMQLIVQYQUDPM-AREMUKBSSA-N 497.466 6.092 0 40 JKAB CCN(c1ccc2sc(C(=O)NCc3cccc(C)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 225852789 QLQMYKPBVIXGMG-UHFFFAOYSA-N 478.639 5.663 0 40 JKAB Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccccc3Br)o2)c(Br)c1 227148043 FNJZJBYUIHUQPT-JXMROGBWSA-N 462.141 5.706 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2cc(O)ccc2[C@H]2OC[C@@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21 257245575 IQEOXPRXEZVPAE-QJGCUMMJSA-N 471.638 6.385 0 40 JKAB Cc1cc(OC[C@]2(O)CCCN(Cc3cccc(OCCCn4ccnc4)c3)C2)cc(C)c1Cl 257246653 IVCZCYCUQNEOTO-MHZLTWQESA-N 484.040 5.028 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3CCC4(CC3)C[C@@H](Cc3ccccc3)N(C)C4=O)CCCC2)c1 257265128 LXKRTDXUUDLJAG-AREMUKBSSA-N 458.646 5.197 0 40 JKAB CC1(C)CCC(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(C(F)(F)F)cc3)N2)CC1 257299880 RSASOXPAKDNWBC-PUHATCMVSA-N 490.614 5.929 0 40 JKAB COCc1ccc(C(=O)N2CCC3(CC2)CO[C@@H]2c4cccc(OC)c4OC(C)(C)[C@H]2C3)cc1 257314907 UZCFMKHOFQNQHT-LADGPHEKSA-N 465.590 5.013 0 40 JKAB COc1ccccc1-c1cccc(CN2C[C@@H](c3ccccc3OC)[C@@]3(CCCCC(=O)N3)C2)c1 257328528 XGAXTQJQDDGXHG-FREGXXQWSA-N 470.613 5.399 0 40 JKAB CC(C)(C)C1CCN(C(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)CC1 257331868 XUPITXROQACDDM-IGKWTDBASA-N 489.079 5.902 0 40 JKAB CCOc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(CC)cc3)cc2)S(C)(=O)=O)cc1 260815243 UTULCEITFHKGFK-HXUWFJFHSA-N 480.630 5.105 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408536175 YLYMNPRYPHYRDJ-KRWDZBQOSA-N 463.386 5.186 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(CNc2cccc(Cl)c2C)cc1Br 408559099 XMEVRJQACVZZSY-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 408591079 IHUQPNUVPRZYOH-OAQYLSRUSA-N 477.413 5.139 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ccc3ccccc3c2)sc2c1CC[C@H](C(C)(C)C)C2 408599831 LWLHJJJDRNAUPL-IBGZPJMESA-N 481.683 6.960 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(F)c(C)c2)cc(Br)c1OCc1ccccc1 408619528 IWAOERVKAKQPRG-UHFFFAOYSA-N 458.327 6.127 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c(C)c1 408667419 QQHHHACJEIMWQQ-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccc(Cl)cc5)cc4)c3)C(=O)[C@@H]2C1 408684817 PMRSWWZTNKNSTQ-JWQCQUIFSA-N 486.955 6.230 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3)n2)cc1 408696245 YOTQZSIBMFUEHS-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2ccc(C)c(C)c2)c1 408698320 PDIDMTJPQQVCMU-UHFFFAOYSA-N 459.933 5.553 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2cccc(Cl)c2)c1 408699117 UWCAFTFRCXJQGP-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB COc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)cc1 408699682 YNQJSCGFCGYMCB-UHFFFAOYSA-N 482.323 5.289 0 40 JKAB CCCCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc1 408700314 DARXYEPUGSBKQJ-JOCHJYFZSA-N 472.651 5.201 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)cc2Cl)C1 408700532 HNNLQGNLTHEDJR-INIZCTEOSA-N 485.433 5.165 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1 408701972 IJRNQWJNJUWXNG-UHFFFAOYSA-N 454.617 5.357 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705149 YXIVLIZKJQCWCU-HSZRJFAPSA-N 490.934 6.385 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccc(Cl)cc2)OC1=O 408718167 NTZBFAOSZOOOMM-AUWJEWJLSA-N 471.532 5.218 0 40 JKAB CCOc1ccc2nc(Sc3ccc(-c4nc(O)c5c6c(sc5n4)CCCCC6)o3)sc2c1 408987149 ANVWNLOSQAHARS-UHFFFAOYSA-N 495.651 7.085 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1 409005128 DLSSAMDEJGXSLZ-SNVBAGLBSA-N 488.780 5.909 0 40 JKAB O=C1N/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)N1C1CCCCC1 409090139 LJUMYMYYYXOQHB-NDENLUEZSA-N 479.791 6.451 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc23)C1=O 409125936 DHMJULBEVXQNJE-HYARGMPZSA-N 498.398 5.864 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3F)c3ccccc23)C(=O)N1c1ccccc1Cl 409137281 WMLGXQWGQCSWCS-IWIPYMOSSA-N 492.959 6.754 0 40 JKAB O=C(Oc1ccc(C2CCCCC2)cc1)c1ccc(COc2ccc(Br)cc2)cc1 409180145 UNNJYZWCIBMUED-UHFFFAOYSA-N 465.387 7.295 0 40 JKAB Fc1ccc(NCc2cc(Br)c(OCc3cccc(Cl)c3)c(Br)c2)cc1 409196033 MLNZARMOBHKUAR-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C1=O 409210709 MAZRODGELKENBR-GEYIUBJWSA-N 489.977 5.306 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409266389 WKDYXNDXDOSONY-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(Cl)c(Cl)c4)n3C)oc12 409352622 XTWOQUQEWBMLIS-UHFFFAOYSA-N 463.346 5.275 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1ccc(Cl)cc1 409376479 YIVFSOOBFAKZBU-JOCHJYFZSA-N 483.977 5.125 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)c1 409409560 HZGDBNQYYNRMBA-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cccc(N(C)C)c3)CC2)C1 643588836 MQUSWAVPNBLGET-UHFFFAOYSA-N 491.720 5.883 0 40 JKAB COc1cc(-c2nn3c(CSC45CC6CC(CC(C6)C4)C5)nnc3s2)cc(OC)c1OC 1501040359 LAAMJSLYEVVAPE-UHFFFAOYSA-N 472.636 5.081 0 40 JKAB O=P(Nc1ccccc1)(Nc1ccccc1)OP(=O)(Nc1ccccc1)Nc1ccccc1 692268 WTOHYDGMLVIDQW-UHFFFAOYSA-N 478.429 7.668 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865909 SVUCVVSWXNPEBK-WBVHZDCISA-N 476.911 6.664 0 40 JKAB Cc1cc2cc(CN(Cc3cccnc3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1C 878786 WLIOIDAHKZSZCT-UHFFFAOYSA-N 463.006 5.593 0 40 JKAB CCOc1cc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)ccc1NC(=O)CC 928775 ULLXPBFGTJZUJY-UHFFFAOYSA-N 474.970 5.057 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1C 1222356 SNNCVSVWQIOXPB-UHFFFAOYSA-N 483.597 5.593 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@H](C)CC5)c1 1339625 TZRKKMAKGPUFKE-CYBMUJFWSA-N 491.642 5.275 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1375549 QQMLRZVWSFRDFN-DEOSSOPVSA-N 488.636 5.049 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)COc1ccc(C(C)C)c(C)c1 1783118 ZOOIETKKBDSIQC-UHFFFAOYSA-N 496.654 5.916 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC(=O)c1cccc(OC)c1 1783696 FIMKYZWQLLCKQM-UHFFFAOYSA-N 486.520 5.720 0 40 JKAB biogenic CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(O[C@@H](C)C(=O)OCC)cc1 1785549 ZFVILIBVXKTARF-INIZCTEOSA-N 467.543 5.175 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc(Cl)ccc4Cl)c3)nc2c1 1857652 BJDLGKUTUKDYTP-CYBMUJFWSA-N 473.787 8.221 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4c(OC)cccc4OC)c3)nc2c1 1863522 AVWFLWJMBRRJEI-OAHLLOKOSA-N 464.949 6.931 0 40 JKAB O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1cccc(I)c1 2056924 ANIDVGIMLXXSDJ-UHFFFAOYSA-N 490.753 6.474 0 40 JKAB Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc1C 2057747 MCDHKWFLJWISQK-UHFFFAOYSA-N 456.630 7.403 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)N3CCCc4ccccc43)c3cc(Br)ccc3n2)cc1 2104937 QYPCNIZAOAKPFZ-UHFFFAOYSA-N 485.425 7.381 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCc5ccccc5F)nnc4c23)CO1 2219691 GWUCCKHODHJKAO-OAQYLSRUSA-N 460.625 5.734 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 2225158 DIUHKWCSJSWQDJ-QFIPXVFZSA-N 498.435 5.567 0 40 JKAB COc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1OC 2350886 ABQGGGFKWXMMDD-UHFFFAOYSA-N 492.622 5.318 0 40 JKAB CCCn1nc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c2cc3cc(OC)ccc3nc21 2390282 BZZZZGVYBMKKNU-UHFFFAOYSA-N 492.576 5.452 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 2628113 OZQJMYYMMQDEBQ-UHFFFAOYSA-N 498.391 5.987 0 40 JKAB CCOc1ccc(-c2c(C)sc(NC(=O)[C@H](C)Oc3ccccc3)c2C(=O)OC(C)C)cc1 2768734 HOLQPDCVBQAUEV-KRWDZBQOSA-N 467.587 6.093 0 40 JKAB Cc1ccccc1OC(=O)Nc1ccc(Cc2ccc(NC(=O)Oc3ccccc3C)cc2)cc1 3066292 IDPXFUMKOKFTOX-UHFFFAOYSA-N 466.537 7.116 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1cc(-c2cccs2)nc2ccccc12 3222503 YUTVDEGMBOXDTH-UHFFFAOYSA-N 470.335 6.129 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(O[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)cc12 3329241 KPHXHPHIDXRAAD-QGZVFWFLSA-N 487.508 5.454 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)ccc1Br 3338408 YHDDDBATINAKEF-UHFFFAOYSA-N 461.360 5.221 0 40 JKAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)c2)cc1 3422174 SHFCIVVAQLPQED-UHFFFAOYSA-N 488.565 5.849 0 40 JKAB O=S(=O)(c1cccc(Cl)c1)N(CCOc1ccc(Br)cc1)Cc1ccccc1 3425162 UGHGFOPUFYTATH-UHFFFAOYSA-N 480.811 5.372 0 40 JKAB O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12 3433128 JOXOOTKMEMJWMA-UHFFFAOYSA-N 487.635 5.570 0 40 JKAB aggregator Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(C)n1OCc1ccccc1 3457104 ADRSVFRLKIBYMM-UHFFFAOYSA-N 495.604 5.408 0 40 JKAB Cc1ccc(C)c(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Br)c3ccccc32)c1 4176412 VYHVSJRIGWIMGX-VUUXHMSQSA-N 458.355 5.207 0 40 JKAB Clc1ccc(-c2cn3c(nc4ccccc43)c(/C=C/c3ccc(Br)cc3)n2)cc1 8410063 WBGXWNHOLRZUGH-VGOFMYFVSA-N 460.762 7.136 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 8426416 MTVKCBZVVKFTEM-UHFFFAOYSA-N 468.560 7.272 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2ccccc2OC)CC1=O 8606518 ZCVLACAWCLNOML-HSZRJFAPSA-N 483.612 5.987 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 8755856 DLPPNBFKMPCVSJ-GOSISDBHSA-N 461.949 5.298 0 40 JKAB COc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccc(C)c(Cl)c3)c2c1 8768780 BPHMSVBSVWVHDB-UHFFFAOYSA-N 461.949 5.223 0 40 JKAB CC(C)Oc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 8827428 WBKMEXSRNMOYRX-IBGZPJMESA-N 497.370 5.549 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3OC)CC2=O)cc1 8828252 YFGKLYIMDJFUOP-QFIPXVFZSA-N 469.585 5.597 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)COc4ccc(C5CCCCC5)cc4)ccc3o2)c(C)c1 8832100 IUNHLMFJWFRHHD-UHFFFAOYSA-N 454.570 7.177 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 8869809 ZINZNPJLPONVNF-VWLOTQADSA-N 485.690 5.773 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)Nc3cc(C)cc(C)c3)nn2)s1 8875851 JCLQHHPWELWZAE-UHFFFAOYSA-N 476.627 5.932 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 8904129 DOOBOHYQHHCDOL-UHFFFAOYSA-N 460.368 5.735 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(-c4ccccc4)cc3)c3cc(Cl)ccc32)cc1 8922674 YARFHRJIPMQTJH-PMERELPUSA-N 481.979 6.323 0 40 JKAB O=C(CSc1nc(C2CC2)n[nH]1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2 8988608 ZTHBJXNPYWXQCF-UHFFFAOYSA-N 488.038 5.259 0 40 JKAB Cc1cc(C)nc(O[C@@H](C(=O)O)[C@@](OCc2ccccc2)(c2ccccc2)c2ccc(F)cc2)n1 9057100 DVSLBDAAWVEUTF-LBNVMWSVSA-N 472.516 5.225 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccc(F)c1 9076142 UFNBLNQQMUYBNZ-UHFFFAOYSA-N 486.322 5.229 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N[C@@H](C)c2cccs2)nnc1-c1cccs1 9127081 RCUBVNSRRKMFMP-AWEZNQCLSA-N 456.618 5.035 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccn5)nc4c32)cc1 9185246 YFLZVFHFXCVSIQ-HSZRJFAPSA-N 457.493 5.634 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C(C)C)cc4)cc3n2)cc1 9226816 RDPZHOUPRJLIOY-UHFFFAOYSA-N 456.590 6.212 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3cccc(Br)c3)O2)[C@H](c2cccnc2)N2N=CNC2=N1 9293587 WAQHJCRIIYPWHE-VXKWHMMOSA-N 492.764 5.302 0 40 JKAB O=C(Nc1cccc(Cl)c1)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9295288 KPNKKLHLXCONQT-FGZHOGPDSA-N 495.967 5.047 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3ccc(Cl)cc3Cl)n2)cc1Br 9312398 IFSJXJWCPMBKMM-UHFFFAOYSA-N 488.190 5.906 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)Cc3cccc4ccccc34)s2)c(C)c1 9365307 CFVZPPTZPFIZHY-UHFFFAOYSA-N 462.600 5.220 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1 9382825 FDODIDRJDZSRPW-UHFFFAOYSA-N 465.003 5.638 0 40 JKAB O=C(CSc1cn(Cc2ccccc2)c2ccccc12)Nc1cc(C(F)(F)F)ccc1Cl 9391700 RSTPWDDSLGOVJS-UHFFFAOYSA-N 474.935 7.093 0 40 JKAB CCn1cc(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(F)cc2)c2ccccc21 9391781 LDZWZVMBBVSHGE-SANMLTNESA-N 487.600 6.279 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)n2)cc1 9404343 VAYHMMPJJBMBLQ-ROUUACIJSA-N 499.658 5.128 0 40 JKAB CCCCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)c1 9408953 MWMBGGLFVPHGLH-RXFWQSSRSA-N 461.562 5.076 0 40 JKAB COCCCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccc(Cl)cc1 9495285 AKEFGVOACSJZTD-UHFFFAOYSA-N 457.024 6.051 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 9556586 ZYNSPJGMGRPZKJ-XMMPIXPASA-N 488.609 6.575 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 9599161 ICNLEFHNAZHXND-UHFFFAOYSA-N 460.430 6.617 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccccc1 9642251 QOXDZLGDCLHXKZ-HXUWFJFHSA-N 479.747 5.896 0 40 JKAB O=C(Nc1ccccc1Nc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9671445 KUHMYMSRHWQVAZ-UHFFFAOYSA-N 455.967 5.120 0 40 JKAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1cccnc1 9689917 APWVROYJGLADJF-PXDATVDWSA-N 497.668 6.089 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NC[C@@H](c2cccs2)N2CCCC2)cc1 9766885 QPGWCVBEAKJPHW-QFIPXVFZSA-N 479.671 5.354 0 40 JKAB Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)CC(c3ccccc3)c3ccccc3)co2)n1 9829298 VDLGIOAGYUSORV-UHFFFAOYSA-N 472.566 5.467 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2nc(-c3ccc(OCc4ccccc4)cc3)cc(C(F)(F)F)c12 9933405 PEXSJAOOWQVUAD-UHFFFAOYSA-N 493.916 7.647 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)c4cccs4)c2)N3)C1 10059387 FDDMYCXDQSQZME-YCRPNKLZSA-N 466.628 6.609 0 40 JKAB Cc1ccc(-c2onc3ccc([C@@H]4Oc5ccccc5[C@H]5CC(c6ccccc6)=NN45)cc23)cc1 11666740 WVYOKXMNSBBWSG-OFSOJUDTSA-N 457.533 7.046 0 40 JKAB O=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)Nc1ccccc1C(F)(F)F 11667669 BERGPNPQQOXENZ-UHFFFAOYSA-N 496.580 5.443 0 40 JKAB Cc1c(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 11867418 XLZSWDQHCTWEKF-UHFFFAOYSA-N 475.541 5.431 0 40 JKAB O=C1Nc2ccc(Br)cc2[C@]12Oc1ccccc1[C@H]1CC(c3ccc(Cl)cc3)=NN12 12130113 MKEXGUXRZHPMRU-OFNKIYASSA-N 480.749 5.451 0 40 JKAB Cc1c(C(=O)N2CCc3ccccc3C2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1 12274478 MHIUIFPGBRQIKY-UHFFFAOYSA-N 469.932 5.236 0 40 JKAB O=C(Nc1ccccc1)C1CCN(C(=O)Cn2c(SCc3ccccc3)nc3ccccc32)CC1 12525362 VJGKLDRMHJAYBI-UHFFFAOYSA-N 484.625 5.206 0 40 JKAB Cc1cc(NC(=O)c2cccc(Br)c2)n(-c2nc3ccccc3n2Cc2ccccc2)n1 12577168 QAAKEXPMWJYNHE-UHFFFAOYSA-N 486.373 5.594 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccc(Br)cc1 12628722 AKPKGMPNPGGRLX-UHFFFAOYSA-N 467.392 5.612 0 40 JKAB COc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c2c1 12677407 QHDBKBDUCYVIRI-UHFFFAOYSA-N 465.553 5.401 0 40 JKAB C[C@H](c1nnc(SCC(=O)N(Cc2ccccc2)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 12738692 VIEGQMYMZNNZMO-HXUWFJFHSA-N 489.620 5.355 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccccc3C(=O)c3ccc(C)c(C)c3)n2)cc1 12752163 ZHPOQNRXWQLTQF-UHFFFAOYSA-N 483.593 5.546 0 40 JKAB NC(=O)CCCCCn1c(SCc2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O 12767197 KCVSIVUOVISZEY-UHFFFAOYSA-N 450.391 5.041 0 40 JKAB CC(=O)Nc1cc(NC(=O)c2cc3c(C)nn(Cc4ccc(Cl)cc4Cl)c3s2)ccc1F 12798237 UTNFNESXXDCFRE-UHFFFAOYSA-N 491.375 6.111 0 40 JKAB CCOc1ccc(-c2nc(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)cs2)cc1 12912394 BXDHAIMRMCITJM-IBGZPJMESA-N 484.672 6.000 0 40 JKAB CCOCCCn1c(S[C@H](C)C(=O)Nc2ccccc2C(C)C)nnc1-c1ccncc1 13010821 GEFTZGOILDEYGR-GOSISDBHSA-N 453.612 5.009 0 40 JKAB CCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C 13015845 ZYQIAPIWCZRJSM-UHFFFAOYSA-N 483.634 6.602 0 40 JKAB COc1cccc(N2CCN(CC(=O)Nc3c(Cl)c(Cl)cc(Cl)c3Cl)CC2)c1 13037936 CONONVDHAKIWBC-UHFFFAOYSA-N 463.192 5.070 0 40 JKAB CN1CCCN(c2nc(/C=C/c3ccc(Br)cc3)nc3sc4c(c23)CCCC4)CC1 13038044 BAZXGLAQKRPWEF-FMIVXFBMSA-N 483.479 5.645 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)Cc2ccccc2)c1C 13101827 QJULSGFBPRQXNW-OAQYLSRUSA-N 476.642 5.089 0 40 JKAB O=C(CCCCc1nc2ccccc2s1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 13109131 RTPRBCMTKQCVGE-KRWDZBQOSA-N 451.617 5.831 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2ncc(-c3ccc(Cl)cc3)n2-c2ccccc2C)cc1 13132081 BOBHFCULWUQURF-UHFFFAOYSA-N 476.001 6.435 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2cc(Cl)ccc2Cl)sc2c1CC[C@@H](C)C2 13134028 PNRCFUIDYLIEMJ-VXGBXAGGSA-N 472.459 6.476 0 40 JKAB CC(=O)N(c1nc(CSc2nc(C)cc(-c3ccccc3)n2)cs1)c1ccc(C)cc1C 13163692 VPZXQNMXAOXTQI-UHFFFAOYSA-N 460.628 6.502 0 40 JKAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(Cl)c(Cl)c1 13164366 SICDCYBTDMBARQ-AWEZNQCLSA-N 461.418 5.480 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)c1 13496732 GBOHVDUGQBACAE-VWLOTQADSA-N 472.495 5.398 0 40 JKAB Cc1cc2cc(CN(CCc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498882 VBVHDZBPNNJTQJ-MUUNZHRXSA-N 498.675 5.689 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)c1ccccn1 13502098 DNZZIBVPZQGZSA-MHZLTWQESA-N 489.591 5.452 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 13502401 VBRBBYUMNLKZLW-MHZLTWQESA-N 469.585 5.430 0 40 JKAB Cc1ccc2c(c1)C(c1ccc(NC(=O)c3ccccc3)cc1)=NNC(c1ccc(Cl)cc1)=N2 13513798 XTLJMTSTKXQAPS-UHFFFAOYSA-N 464.956 6.335 0 40 JKAB CC1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)CC1 13526400 YECHDVSOFMYPBK-DFTBRHRKSA-N 454.614 5.241 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F 13623749 QQYPNDKPJDVUBU-ICSRJNTNSA-N 484.482 5.250 0 40 JKAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)ccc1OCC(=O)Nc1ccc(C)cc1 13731346 XKULOKIXZWKOAT-PSGCCHQVSA-N 462.634 5.860 0 40 JKAB O=C(c1sc2ccccc2c1Cl)N(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1 13748444 BSAIXYNQDZRONH-HNNXBMFYSA-N 454.400 5.038 0 40 JKAB CC1(C)C[C@H]([C@H](CCNC(=O)C[C@@H](c2ccccc2)c2ccc(F)cc2)Cc2ccccc2)CCO1 13750494 HGCMFMSRDUFGOA-QVKOCQLISA-N 487.659 6.918 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3Cl)nc2c1 13946160 WRRWIWJQRBDPCI-JLHYYAGUSA-N 468.940 7.677 0 40 JKAB CCc1ccc(O[C@@H](C)C(=O)Nc2ccc(NC(=O)[C@H](C)Oc3ccc(CC)cc3)cc2)cc1 14039981 HTEOOPFULWSKAG-PMACEKPBSA-N 460.574 5.623 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSCc2ccccc2)ccc1Cl 14155807 YPRXRFKYPLFJBB-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccccc3Cl)CC2)cc1 14291206 PZKNRKDRAQUSQN-UHFFFAOYSA-N 468.384 5.517 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 14398356 JZDDVQSZOVNNSZ-ZDUSSCGKSA-N 499.803 5.854 0 40 JKAB Clc1c(-c2nnc(SCCCc3nc(-c4ccncc4)no3)o2)sc2ccccc12 14729436 DNUBXEKLGSSLOQ-UHFFFAOYSA-N 455.952 5.775 0 40 JKAB COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCc3ccccc3)c3ccc(C)cc3)n2)cc1 15441383 AIMGUFNXZAZQHT-HSZRJFAPSA-N 458.587 5.329 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 15783567 JBZLCDWYAXBKQP-FCHUYYIVSA-N 462.619 5.575 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1cc(C)ccc1C 15783727 IHBPPRHZJAZHKH-DNQXCXABSA-N 482.609 5.785 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)cc12 16262990 SDVKWECYDCENSL-NRFANRHFSA-N 479.968 5.441 0 40 JKAB Cc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccccc1 16532145 ZVFLMWSIPWPWRM-UHFFFAOYSA-N 484.043 6.501 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2Cl)CC1 16681538 KBAYHPIDCSAYDE-UHFFFAOYSA-N 478.807 6.301 0 40 JKAB COc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Cl)cc4C(F)(F)F)nccn3n2)cc1 16954703 BCTJFNNJHTWMBT-UHFFFAOYSA-N 492.910 5.808 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(OC)cc3)nnc2-c2c[nH]c3ccccc23)cc1 17315254 KHFJFYQBBVGPEA-UHFFFAOYSA-N 484.581 5.798 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 19818598 HEODSCSEWYZDNS-DHIUTWEWSA-N 459.933 5.005 0 40 JKAB CCCN1C(=O)COc2ccc(-c3csc(NC(=O)/C=C/c4ccc(OCC)c(OC)c4)n3)cc21 19820314 CUYFKTAIDMMPDM-YRNVUSSQSA-N 493.585 5.005 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OCc2cccc3ccccc23)cc1 20423870 LDKHVZSGSZIQTP-NDEPHWFRSA-N 494.616 5.912 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 20487594 FMFXGYIJDICBFS-NRFANRHFSA-N 493.412 5.899 0 40 JKAB Cc1ccccc1C(=O)Nc1ccccc1SCc1cc(=O)n2c(-c3ccccc3)csc2n1 20983277 WQGXQCMBHBQHAQ-UHFFFAOYSA-N 483.618 6.276 0 40 JKAB C[C@H]1C[C@H](N(C(=O)Cc2cccs2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 21266918 NMTDQLANXJBNFK-CYFREDJKSA-N 456.567 6.097 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 22513661 RLEYQDNHIVFGFU-IFDVCUOJSA-N 480.674 5.106 0 40 JKAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 22523340 QPACWBHXPWWLEX-QFIPXVFZSA-N 458.967 5.245 0 40 JKAB c1ccc(Cn2c(SCc3csc(-c4cccs4)n3)nnc2-c2cccs2)cc1 23989482 YCESHAWDGBISFZ-UHFFFAOYSA-N 452.655 6.532 0 40 JKAB Cc1cccc(C)c1-n1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccncc1 27753312 MRUSTORWJSYGMP-UHFFFAOYSA-N 484.412 5.984 0 40 JKAB Cc1ccc(NC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1S(=O)(=O)Nc1cccc(Cl)c1 29632428 LDGDWDSNKSTIHH-UHFFFAOYSA-N 489.041 5.100 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1 32114796 LWNPHELTZDFZBM-CYBMUJFWSA-N 456.876 6.856 0 40 JKAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(COc2ccccc2)cc1 32116497 ZKFQPPNFUHNIGI-UHFFFAOYSA-N 477.152 5.749 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)Nc1nn(Cc2ccccc2F)cc1Br 32609988 ADNGVRLMHWNZSD-UHFFFAOYSA-N 457.225 5.496 0 40 JKAB Cc1ccc(NC(=O)c2scc(-c3cccc(F)c3)c2S(=O)(=O)N(C)c2ccccc2)cc1C 32984602 GLDIQDUDOTXVJB-UHFFFAOYSA-N 494.613 6.248 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)cc1C 33018408 MDKSVVXBCZRCFB-UHFFFAOYSA-N 480.590 6.427 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1cc(O)nc(SCC(=O)Nc2ccc(Cl)cc2F)n1 33170101 TWOBNIPRXAFWPD-UHFFFAOYSA-N 486.981 5.804 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(Cl)c2C)cc(I)c1OCC 33721374 LTOWMOXIRUQQOJ-UHFFFAOYSA-N 459.711 5.303 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C)c1 33779271 XITOZEOPAPRSAM-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 38756509 RPTIRKCORLKVMD-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)N1Cc1ccccc1F 39556253 PHLUPXDHYSTMFI-FSJBWODESA-N 494.353 6.228 0 40 JKAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1cccc(NC(=O)c2cccnc2)c1 40086842 LJUFXNQUUFWOMA-UHFFFAOYSA-N 476.330 5.286 0 40 JKAB Cc1cccc(OCCCn2c(C)c(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)c1 41078064 JZVXEBPNCBMPOU-IMRQLAEWSA-N 479.605 5.498 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(CN3CCCCC3)cc2)ccc1C 44874249 FGNKSJWLTQHUST-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB CC(C)c1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)c1 57489158 BODMCYFFMREHAF-UHFFFAOYSA-N 469.657 5.616 0 40 JKAB CN1CCC(n2cc(-c3ccnc(NC(=O)OC(C)(C)C)c3)c(-c3cccc(F)c3)n2)CC1 57775402 WAVAUJBHUFTIPV-UHFFFAOYSA-N 451.546 5.365 0 40 JKAB O=C(c1ccccc1O)N1[C@H](c2ccccc2)Oc2c(ccc3cccnc23)[C@@H]1c1ccccc1 59382530 VUMPVVNIYMXIOY-FIBWVYCGSA-N 458.517 6.263 0 40 JKAB CCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(-c2cccc(C)c2)n1CCOC 62564040 KOWNFXIFPMDOHC-UHFFFAOYSA-N 485.606 5.723 0 40 JKAB CC(C)(C)OC(=O)NCCCCC(=O)c1cccnc1N(C(=O)OC(C)(C)C)c1ccccc1 72215902 KIHMSJDULABOOC-UHFFFAOYSA-N 469.582 6.033 0 40 JKAB CCNC(=O)c1cc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)on1 95080327 BEZNKTGLEYAPEN-UHFFFAOYSA-N 470.569 6.373 0 40 JKAB c1ccc(-c2csc3nc(C4CC4)nc(N4CCCC[C@H]4c4nnc5n4CCCC5)c23)cc1 95393714 WXUXKIQOGHPZEK-FQEVSTJZSA-N 456.619 5.895 0 40 JKAB O=S(=O)(Nc1ccc(Br)cc1F)c1cc(Br)cc(C(F)(F)F)c1 98073059 WXDLJBGLESQHFY-UHFFFAOYSA-N 477.071 5.170 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1cccc(Cl)c1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 100567728 LLRUGDJYLAMRHC-WTVOAAGRSA-N 480.389 5.291 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(OC)cc1 101469742 JFSQSFIOKJOVIF-LGGPFLRQSA-N 452.554 6.655 0 40 JKAB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102750879 WYSNQLAPGDPWBR-KWXIBIRDSA-N 486.568 5.234 0 40 JKAB COc1cc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)ccc1C 103085809 JICUVDSBLHBRDG-UHFFFAOYSA-N 480.568 5.583 0 40 JKAB O=C(COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(F)cc1Cl 103210174 GECNDMHIBBWSDR-CJKMCJCZSA-N 458.755 5.085 0 40 JKAB CC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)Nc1sc(C)c(-c3ccc(C(C)C)cc3)c1C(N)=O)[C@@H]2C(=O)O 169300807 IIMCIONEANYPFY-MOXQZVSFSA-N 480.630 5.578 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 222701388 CLEJSONGQSNQOU-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 222819881 FULYURLWWZQJBA-KRWDZBQOSA-N 481.489 6.198 0 40 JKAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1 223116716 YPJPHAKOIPYKJE-XZOQPEGZSA-N 491.569 5.043 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 223122402 DADRSKKURANFRJ-VWLOTQADSA-N 453.026 5.697 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223188510 YMMAFNXPRSEYGL-SFHVURJKSA-N 481.489 6.199 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 223450371 UJRSQSXVMQCODQ-OAQYLSRUSA-N 481.489 5.949 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 223945058 HHMVRVJQWYUHDA-NRFANRHFSA-N 453.385 5.399 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224223797 PVWYAIBWZCCCNT-AREMUKBSSA-N 476.592 5.068 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)c1 224243066 RTSLOTQULQQWTH-DNQXCXABSA-N 478.543 6.377 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)c1 224293903 PWPJMXWCAMZFQH-JWQCQUIFSA-N 477.008 6.459 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)o1 224322995 LLWNABYBGKCNAQ-UIOOFZCWSA-N 483.593 5.922 0 40 JKAB CCCc1ccc(OCCNC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1 224564519 DKENVFAHQYAHLM-UHFFFAOYSA-N 492.641 5.133 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 224568571 XJZVVSJOOIZWHX-RUZDIDTESA-N 468.663 5.352 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c(OC)c1 224824396 DHZIRXNCNLYVND-WUFINQPMSA-N 498.652 5.992 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)Nc1cc(Cl)ccc1Oc1ccccc1 224890091 YFDMDTCUJPBKAX-UHFFFAOYSA-N 497.776 7.121 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 224918449 WKSZRVPERFXGSL-VWLOTQADSA-N 483.439 5.701 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4ccccc4)CC3)o2)cc1 224921570 WUHHYFYFGVTUOV-UHFFFAOYSA-N 453.542 5.370 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 224946873 VSBPLQLREPZCBV-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB COc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 224948626 NVZGAPYJWDQHBI-XMMPIXPASA-N 498.667 6.083 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)ccc1C 225121708 PNQVOWIJAYYEGZ-VWLOTQADSA-N 450.623 5.247 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 225127427 UBBFTSYJOSWMQN-NRFANRHFSA-N 487.109 6.056 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2Cl)c1 225169368 SGSBDSUWWOEHQY-UHFFFAOYSA-N 499.017 5.528 0 40 JKAB Cc1ccc2c(c1)[C@H](NS(=O)(=O)c1ccc3c(c1)sc(=O)n3Cc1ccccc1)CC(C)(C)O2 225750571 QPLMQYMUYCPQDV-OAQYLSRUSA-N 494.638 5.000 0 40 JKAB CSc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225787561 FKKLYXNZLRSXKN-UHFFFAOYSA-N 477.032 5.287 0 40 JKAB CC1CCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)CC1 225960253 CZDTTWAHKSTTRZ-NRFANRHFSA-N 486.689 5.323 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)C[C@@H]1c1c(F)cccc1Cl 226782163 PIXCSNQPQVLEDJ-JOCHJYFZSA-N 494.353 6.339 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2Cl)c1 408547367 IWKYIJQATOPWLY-UHFFFAOYSA-N 450.894 5.288 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3OC)c(Br)c2)cc1 408556819 LVEZXFIRODIRFT-UHFFFAOYSA-N 469.379 5.650 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3)c(Cl)c2)cc1 408617813 DHEZDBVGRBJWFS-UHFFFAOYSA-N 495.384 5.210 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)cc1 408648066 XDZVWDMJOMGHSA-UHFFFAOYSA-N 488.540 5.199 0 40 JKAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)c1 408680550 ZZHAJLRNCSQLLO-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB O=C(NCc1ccccc1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Br)cc2)n1 408692302 JJTOCESLZYSMEQ-UHFFFAOYSA-N 467.754 5.280 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nn2-c2ccccc2)cc1 408698924 TTZHZSBSZHHZIE-UHFFFAOYSA-N 476.330 5.045 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704312 LRIPNMQWNSKEOD-XMMPIXPASA-N 480.973 5.153 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OC(=O)c1cccc(C)c1 408725030 IHDJIKHXRHTIEF-HMAPJEAMSA-N 479.941 6.117 0 40 JKAB COc1ccc(N(C)C(=S)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 408735988 ZIQKRKGAOVEHCJ-UHFFFAOYSA-N 476.605 6.806 0 40 JKAB C[C@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccccc2)cc1 409003665 UAMQXZNCLWEFMU-NBGIEHNGSA-N 460.574 5.791 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409066873 MVTXRPUIGDGICW-DKSCHZSNSA-N 496.368 5.179 0 40 JKAB Cc1cccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1 409072344 VBULJGIXZPYPHQ-CIAFOILYSA-N 497.776 6.087 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)c1 409094841 GIHWAHDFBDREEU-HMAPJEAMSA-N 495.025 6.475 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(OC)cc3)n(-c3ccc(F)cc3)c(=O)c2c1C 409116381 PGPJSYNJLDTMJB-UHFFFAOYSA-N 497.617 5.587 0 40 JKAB CCOc1cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccccc1 409117571 PHEVFRZSUZMNHE-AREMUKBSSA-N 499.563 5.730 0 40 JKAB CCCc1sc2nc(SCc3cccc(C)c3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409117724 ORTGGCJKCIHLCK-UHFFFAOYSA-N 455.048 6.962 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 409119158 RAHFCFSZODXKRJ-UHFFFAOYSA-N 450.604 5.262 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O)Nc1ccc(F)c(Cl)c1 409218869 HYSKCOPRJFIJPO-CIAFOILYSA-N 482.920 5.946 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C1=O 409243173 ZMYCXYKRMQCDEW-FYJGNVAPSA-N 472.393 7.172 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1Cl 409301334 CAOJVGZJPWHREF-JQBYJRRVSA-N 464.746 5.499 0 40 JKAB COC1CCC(Cc2cccc(-c3ccccc3Cl)c2)(C(=O)NC2CCN(C)CC2)CC1 585263088 JMTMTFYZRGGREW-UHFFFAOYSA-N 455.042 5.335 0 40 JKAB Cc1nnc(-c2ccc(C(=O)N3CCCCCCCCN(C(=O)C4CC4)c4ccccc4C3)cc2)o1 643557578 QCPYDBMMWKKBKR-UHFFFAOYSA-N 486.616 5.785 0 40 JKAB COc1ccccc1CNC(=O)c1ccc2c(c1)CN(CCC(C)C)CCCCCCCN2C(C)=O 643573218 OMSVETIXSKKEEC-UHFFFAOYSA-N 493.692 5.790 0 40 JKAB Cc1nc(C[C@H]2CCCN(C(=O)OC(C)(C)C)CC2)cc(-c2cnc3ccc(Cl)cn23)n1 2037845951 OJVLEYJKECFQFD-KRWDZBQOSA-N 455.990 5.333 0 40 JKAB Cc1ccc(C(=O)CSc2nc(C)cc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 877818 VLUXOGYGZINGJH-UHFFFAOYSA-N 491.560 5.818 0 40 JKAB CCc1cccc(NC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)c1 919949 RCURCBKOARSVDG-UHFFFAOYSA-N 477.508 5.473 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 922001 KNURTQIVQKSLTH-SANMLTNESA-N 462.615 5.523 0 40 JKAB C[C@@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 998379 HDUYXJQPCBALNJ-LLVKDONJSA-N 457.283 5.737 0 40 JKAB CCc1cc([C@@H](c2cccc(Cl)c2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1235988 DNQZZRSPWRLIBK-XMMPIXPASA-N 468.066 5.943 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)c(C)c2)o1 1333644 GYBXALQFPOKXLG-RUZDIDTESA-N 450.604 5.642 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2ccc(C)c(C)c2)s1 1365951 LGPGZAQYDSYJSE-FQEVSTJZSA-N 452.542 5.759 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 1374344 XUOONOWRNVOENG-AREMUKBSSA-N 498.656 5.281 0 40 JKAB COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)COc1ccc(Cl)cc1 1806052 SRHUZYPHFPHIOJ-UHFFFAOYSA-N 464.033 6.529 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc([C@H](C)CC)ccc4o3)ccc2Cl)cc1 1858868 ZGJHGJMNELTGDN-RTBURBONSA-N 491.031 8.193 0 40 JKAB CCCCCCOc1ccc(-c2ccc(-c3noc(-c4ccc(Br)cc4)n3)cc2)cc1 2054775 ZNXSCHGBMDWVHU-UHFFFAOYSA-N 477.402 7.792 0 40 JKAB NC1=C(c2nc(-c3ccccc3)cs2)[C@H](c2ccccc2)c2c(c3ccccc3oc2=O)O1 2060159 YZJYFVHQJKFNRU-OAQYLSRUSA-N 450.519 5.768 0 40 JKAB biogenic CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2cccc3ccccc23)cc1 2073985 RDIGRIMJPUNUIL-UHFFFAOYSA-N 492.604 6.329 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 2074036 MGXTVIZRCVMJJI-UHFFFAOYSA-N 482.531 5.916 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc4ccccc4c3)nc3sc(C)c(C)c3c2=O)cc1 2143102 NINSBMQTRRVQDX-UHFFFAOYSA-N 472.635 6.908 0 40 JKAB CSc1cccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)c1 2146196 RTNLVIWEKSNCKO-UHFFFAOYSA-N 484.430 5.841 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nc(SCc4ccccc4)n(Cc4ccccc4)c(=O)c23)C1 2183449 MQZHNSNMHUZSFB-NRFANRHFSA-N 474.695 6.950 0 40 JKAB CCC1(CC)C(=O)[C@@](C)(CC(=O)c2ccc(Cl)cc2)C(=O)O[C@@H]1c1ccc(Br)cc1 2192700 YDEWWQNSAIRCKG-NFBKMPQASA-N 491.809 6.355 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SCc4ccc(Br)cc4)nc(N)c23)CO1 2222666 WMRICICMZNSYEN-LJQANCHMSA-N 450.427 5.570 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCOc1c(Cl)ccc2ccccc12 2249098 CKJLRWBPUHQWDT-UHFFFAOYSA-N 475.375 6.993 0 40 JKAB Cc1ccc(C(C)C)cc1Oc1ccc(Cl)cc1NC(=O)c1cc(Cl)cc(Cl)c1O 2300610 NFSRDVCPPZZGKG-UHFFFAOYSA-N 464.776 7.829 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)n5c6c(cccc6c4=O)CCC5)cc3)sc2c1 2303053 NUSCVLDWXIQPSR-UHFFFAOYSA-N 467.550 5.491 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c(C)c1 2594475 MHSRMBONROEDTF-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB CC(C)(C)c1ccc(OCc2ccc(C(=O)NC[C@H](CCC(=O)O)C(F)(F)F)cc2)cc1 2649110 VZJAYRIQHMGIAC-IBGZPJMESA-N 451.485 5.336 0 40 JKAB CCOc1ccccc1[C@@H]1C2=C(Nc3ncnn31)c1ccccc1O[C@@H]2c1ccc(OC)c(OC)c1 2707396 ZKPNWQMZBDKPOL-KAYWLYCHSA-N 482.540 5.254 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc(-c3ccccc3)cc2)cc1 2721203 HEESVFNYOGQPAX-UHFFFAOYSA-N 462.618 7.332 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Br)cc12 2758552 FDUCYTQXEBXJLW-SFHVURJKSA-N 473.414 7.739 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c(C(=O)OCC)c1C 2888918 BDFNOOCQWQHSPM-UHFFFAOYSA-N 494.594 5.939 0 40 JKAB C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C1 3201868 OYIAIUUTCSUIIZ-CYBMUJFWSA-N 460.905 5.032 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](OC(=O)c2ccccc2F)c2ccccc2)sc2c1CC[C@@H](C)C2 3282308 SKEMLJVGPYWMSW-MWTRTKDXSA-N 495.572 5.726 0 40 JKAB CCC[C@@H](CNC(=O)COC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1Cl 3285038 ZYJCDONDKBHQGL-AWEZNQCLSA-N 462.295 5.869 0 40 JKAB Cc1sc2nc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)n(-c3ccccc3)c(=O)c2c1C 3360699 FMGMPIDHJWKQAM-UHFFFAOYSA-N 491.682 5.983 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)c(C)c1 3383198 CUZXGOJTXPWYGE-UHFFFAOYSA-N 464.631 5.640 0 40 JKAB O[C@@H](Cc1cccnc1)[C@@H](Cc1ccc(Br)cc1)c1cc(Cl)cc(Cl)c1 4110380 YGJBVTBRKAALKD-SFTDATJTSA-N 451.191 6.081 0 40 JKAB CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@@H]5C(C)(C)[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@H]32)C1(C)C 5119297 SUFSTXHWPMIZLJ-PYPMPMFPSA-N 498.792 8.365 0 40 JKAB CCOc1cc(OCC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c1 5948443 FWLIOJZYWMMOHF-UHFFFAOYSA-N 487.600 5.007 0 40 JKAB CCCc1nc2ccc(NC(=O)CCc3ccccc3)cc2c(=O)n1Cc1ccccc1Cl 6510990 GPMNBTRRMHRNOC-UHFFFAOYSA-N 459.977 5.622 0 40 JKAB CCOc1cccc(C(=O)Nc2ccc3oc(-c4ccc(I)cc4)nc3c2)c1 6631295 YHAPRVLDGKFDRU-UHFFFAOYSA-N 484.293 5.750 0 40 JKAB CN(C(=O)CSc1nnc(CNc2ccc(Cl)cc2)o1)c1nc(-c2ccccc2)cs1 6878777 DOVMDPMCTUOIKJ-UHFFFAOYSA-N 471.995 5.214 0 40 JKAB CC(C)c1ccc([C@@H]2CC(c3ccc(-c4ccccc4)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 8442916 DMWKVRHODGBAOO-PMERELPUSA-N 495.648 6.480 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)n1 8612704 ZCSVBKNTJWILSI-UHFFFAOYSA-N 473.533 5.814 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1OC[C@@H]1CCCO1)C(c1ccccc1)c1ccccc1 8856019 KCABSBPIZCQDSF-NRFANRHFSA-N 455.476 6.034 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(Cl)cc2)CC1=O 8871312 UQMNTZGLXQFSTI-IBGZPJMESA-N 475.976 5.688 0 40 JKAB O=C(NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12)c1ccc2c(c1)OCO2 8924298 KGFQDWQFFFERMO-UHFFFAOYSA-N 495.398 5.848 0 40 JKAB CCc1ccc(-n2c(N)c(C(=O)NCc3ccccc3Cl)c3nc4ccccc4nc32)cc1 8997546 MJHLAFVITKWETE-UHFFFAOYSA-N 455.949 5.302 0 40 JKAB COc1ccc([C@@H]2CC(c3cc(Cl)ccc3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1 9159053 WBFMLUYAOHBMTB-HRDREGIBSA-N 474.944 5.665 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1N/C=C1/N=C(c2ccco2)OC1=O 9272653 DGNHUDVQROVFBK-XNTDXEJSSA-N 487.331 5.204 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)Nc1cccc(C(F)(F)F)c1 9319431 SEHNCZNTIPYHPK-UHFFFAOYSA-N 457.839 5.374 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2cn(Cc3ccccc3)c3ccccc23)sc2c1CCC2 9391696 VGFYDSHRCWJSGA-UHFFFAOYSA-N 490.650 6.147 0 40 JKAB CC(C)CCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)c1 9409165 IWXDXCWKMQFHFN-GDLZYMKVSA-N 481.596 5.995 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3sc4nc5n(c(=O)c4c3C)CCCCC5)n2)cc1 9440275 GGAIMNOLLYIDJH-UHFFFAOYSA-N 450.589 5.177 0 40 JKAB CN(Cc1cccs1)C(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 9508501 PIXWREBZEJAIMT-UHFFFAOYSA-N 466.607 5.139 0 40 JKAB COc1ccc(C)c2sc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nc12 9544022 NPNOYMBCDUBIFG-UHFFFAOYSA-N 457.599 5.094 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)c1 9578158 YAGJDYNVOGTOKD-UHFFFAOYSA-N 496.589 5.463 0 40 JKAB O=c1c2c(nc(SCc3ccc(Br)cc3)n1CCc1ccccc1)CCS2 9602690 CRZQYSJDXNZCSZ-UHFFFAOYSA-N 459.434 5.189 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccc2c(c1)CCCC2 9606764 HWKIZUYTJKRTLH-HXUWFJFHSA-N 483.641 5.237 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2C)cc1 9614902 GVEZTVTWLSDTMZ-UHFFFAOYSA-N 456.656 5.001 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)NCc3cccs3)n2Cc2ccco2)cc1 9634646 UQQMFFDBVHARGR-UHFFFAOYSA-N 466.632 5.354 0 40 JKAB Cn1c(-c2ccc(Cl)cc2Cl)c([C@@H]2c3ccccc3C(=O)N2Cc2ccco2)c2ccccc21 9668910 KKDBBSJAHJIRPI-MHZLTWQESA-N 487.386 7.491 0 40 JKAB C[C@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3C3CCCCC3)cc21 9864443 YDJDPBDRQMTZPK-OAHLLOKOSA-N 466.632 5.466 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)cc1C 9933765 XYSKGDXXQYCBKD-KRWDZBQOSA-N 489.530 5.693 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc3sc4c(c3c2=O)CCCS4)cc1 9995915 HCAWCNPYMNTDAU-UHFFFAOYSA-N 495.651 5.225 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccccc1C(=O)NC1CCCCC1 10314635 ORAKGDYUBSTKTC-UHFFFAOYSA-N 491.613 5.111 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3ccc(Cl)cc3Cl)ccc2N1S(=O)(=O)c1ccccc1 10325441 KCIBFMKUPMRBFX-AWEZNQCLSA-N 461.370 5.386 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)c1ccccc1OC)CC2 11726251 FKBWMKAPPVZFLO-XMMPIXPASA-N 461.558 5.148 0 40 JKAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1Cl 12462307 HKBOUTRRJNDUMR-DEOSSOPVSA-N 469.393 5.781 0 40 JKAB CCN(CC)c1cccc(O[PH](NS(=O)(=O)c2ccccc2)(c2ccc(C)o2)C(C)(C)C)c1 12588947 JXEYGZRLVHXDEE-UHFFFAOYSA-N 490.606 5.495 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nc3sc4c(c3c2=O)CCC4)c1 12623550 BEKRYMIXLDIBRT-UHFFFAOYSA-N 483.565 5.253 0 40 JKAB O=C([C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1)N1CCCCC1 12695855 VWIWLYWGVSOEHV-MRXNPFEDSA-N 454.905 5.247 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1C1CCCCC1 12810056 PGASVPUQAMCJGS-UHFFFAOYSA-N 451.548 5.163 0 40 JKAB O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)N1CCC(Cc2ccccc2)CC1 12878854 UYPNXDFZWBYHEI-UHFFFAOYSA-N 483.062 5.685 0 40 JKAB CC(C)[C@@H](NC(=O)c1cc(Br)c(Br)s1)c1ccc2c(c1)OCCCO2 13096872 GPAFUOMQBZZDHT-MRXNPFEDSA-N 489.229 5.562 0 40 JKAB CC(C)Cn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccc(Cl)cc1Cl 13101147 CHAJJSOEPLVUNW-UHFFFAOYSA-N 491.400 5.214 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccccc1 13115146 RGISCGQSQKGVPY-DEOSSOPVSA-N 470.598 5.399 0 40 JKAB COc1ccc(CCn2c(-c3ccc(OC)cc3)nc(-c3ccccc3)c2-c2ccccc2)cc1 13129067 QUMVKEOSHWXBPL-UHFFFAOYSA-N 460.577 7.144 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 13497928 HRUNNIYEVQZIJG-SANMLTNESA-N 480.605 5.662 0 40 JKAB CC(=O)c1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498096 JWVLNNDBPMAOSB-SANMLTNESA-N 478.589 5.466 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498436 KVCCGRPVXFMELY-VWLOTQADSA-N 490.677 5.653 0 40 JKAB CC1CCN(c2ccc(NC(=O)c3ncoc3-c3ccc4ccccc4c3)cc2C(N)=O)CC1 13565468 DGROZYDRROLVQR-UHFFFAOYSA-N 454.530 5.082 0 40 JKAB CCSc1nnc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)s1 13954457 XHHKDHWIURSQMR-UHFFFAOYSA-N 471.405 5.880 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCCOc3cccc(Br)c3)n2)cc1 14019944 OENVVNPSBPLODP-UHFFFAOYSA-N 488.407 5.006 0 40 JKAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 14117461 FBXOLIBTKSOOHX-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 14239135 KHGAUXLCNIZJHS-UHFFFAOYSA-N 494.595 5.098 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N1c2ccccc2Sc2ccccc21 14241389 YZXYHQMXIJAZFY-UHFFFAOYSA-N 491.634 6.380 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl 14272150 WRWUZUPFLQKXPA-UHFFFAOYSA-N 461.732 6.781 0 40 JKAB O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 14278952 VCPZXXHTUYUFNN-UHFFFAOYSA-N 476.315 7.279 0 40 JKAB CCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1 16043926 UKIBAHSVZADIJQ-FVFHPELPSA-N 482.646 5.221 0 40 JKAB O=c1c2cn(Cc3ccccc3)nc2nc(SCc2ccccc2)n1-c1ccc(Cl)cc1 16487695 VKLIKDYNTQDZPX-UHFFFAOYSA-N 458.974 5.576 0 40 JKAB CCOc1cc(CNCc2ccccn2)cc(Br)c1OCc1ccccc1Cl 16688677 OWGSTRRNEMIWMR-UHFFFAOYSA-N 461.787 5.765 0 40 JKAB Cc1nc(-c2ccccc2)sc1CCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1 16992271 AMCHKBFOTBOHLV-UHFFFAOYSA-N 450.585 5.432 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)c1 19946610 NFXWNLZYUIAJSH-UHFFFAOYSA-N 472.566 5.621 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1)c1ccccc1 20023918 SGMYUAVUMJOQBL-MRXNPFEDSA-N 494.510 5.455 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 20241896 BTJYYRGLHFZJPJ-UHFFFAOYSA-N 463.419 6.156 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@H]3C)cc2)cc1 20367848 AKYFSKMDDKQHEA-QGZVFWFLSA-N 469.607 5.473 0 40 JKAB O=S(=O)(c1ccc(F)cc1)c1cnc2ccc(Cl)cc2c1N1CCN(c2ccc(F)cc2)CC1 20382114 MLMPDUJWFZKKDU-UHFFFAOYSA-N 499.970 5.326 0 40 JKAB Clc1ccccc1CN1CCN(c2ccc(Nc3ncnc4c3oc3ccccc34)cc2)CC1 20393506 DYJYPXFNDVUFIA-UHFFFAOYSA-N 469.976 6.095 0 40 JKAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1cccc(OCc3cccc(Cl)c3)c1)SCC(O)=N2 20736024 QDKTYPUJKJIXMN-JOCHJYFZSA-N 477.977 5.627 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccc(Cl)cc2)[C@@H]3c2ccc(OC)cc2)cc1 21487079 NNFQKXFZWNMLJS-BNLAGPSUSA-N 486.999 6.794 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)ccc3o2)c1 21579487 CCCYNMHREMRPNB-CYBMUJFWSA-N 457.313 6.216 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 22274977 LVRWLUSFMNUBPF-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1 22531233 OYXOHKKXLHIOGH-INIZCTEOSA-N 450.991 7.148 0 40 JKAB CC[C@@H](C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 22534762 ULVJNLFDGGNPNG-WCRPCQDQSA-N 453.007 6.948 0 40 JKAB CCc1ccc(N2C(=O)C3=C(C2=O)[C@H](c2ccc(SC)cc2)Nc2ccccc2S3)cc1 22565649 MBAKAZQPSVOZFN-QHCPKHFHSA-N 458.608 6.057 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cccc(Cl)c2)cc1 22571296 DTFYGDQKYUMYST-UHFFFAOYSA-N 462.760 6.671 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)c1 22706293 SBBINHLOTGXLPB-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3cc4ccccc4o3)c2)cc1 22707748 NWWYXJDFRHJZMT-UHFFFAOYSA-N 471.582 6.109 0 40 JKAB Cc1ccc(-c2nn(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c(-c3ccc(C)cc3)c2Cl)cc1 22754216 DNMZWUPMTJCVME-UHFFFAOYSA-N 494.904 7.545 0 40 JKAB C[C@H](OC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C(=O)Nc1ccc(N(C)C)cc1 23042638 CTQCHFRXLHXOOD-KRWDZBQOSA-N 491.638 5.839 0 40 JKAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 25088743 JOEYSGIKNDRLQQ-QFIPXVFZSA-N 492.963 5.236 0 40 JKAB COCCCn1c(SCc2cc(-c3ccccc3OC)no2)nc2cc(Cl)ccc2c1=O 26238102 IWCWAXCFSXMOMY-UHFFFAOYSA-N 471.966 5.042 0 40 JKAB Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 33422885 SCXNVIFBHFRAGK-NLRVBDNBSA-N 499.636 5.810 0 40 JKAB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/C(=O)N(Cc2ccco2)C(=O)N=C1O 34704880 MRDMGWHEXMHDAR-ZVHZXABRSA-N 477.476 5.386 0 40 JKAB O=C(c1cccc(Br)c1)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@H]1c1ccco1 38204893 WQJJXJVLMANAEC-LPMGRZKESA-N 451.320 6.072 0 40 JKAB O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 39747397 KJLKBYOPEKHOHO-UHFFFAOYSA-N 469.353 6.017 0 40 JKAB C/C=C/c1ccc(OCc2nc3ccccc3n2CCCOc2cccc(C)c2C)c(OC)c1 41146203 CTVLCMOETUIUKO-BJMVGYQFSA-N 456.586 6.743 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Br)cc3)cnc2SCC(=O)Nc2ccccc2)cc1 44086630 AIFKYFCCURUWHF-UHFFFAOYSA-N 478.415 6.341 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(OCCSc2ccccc2)cc1 44841672 XYBYLBBAHICSET-UHFFFAOYSA-N 472.566 5.633 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c2ccccc2)cc1 44904556 MMOFXHSFESEITN-GDLZYMKVSA-N 498.648 6.240 0 40 JKAB O=C(NC1CCCCCCC1)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421131 OUZSPUONCQXGJI-LJQANCHMSA-N 464.635 5.097 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2s1 57313530 CBJPDAGZTZDEIV-UHFFFAOYSA-N 460.342 6.464 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)c1 57489324 ZWDDGLYQEALBHZ-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB O=C(Nc1ccc2nc(SCC(=O)n3c4c(c5ccccc53)CCCC4)sc2c1)c1ccccc1 59010439 ODBVARVHIDBCSH-UHFFFAOYSA-N 497.645 6.815 0 40 JKAB Cc1ccccc1P(c1ccccc1C)[C@@H](C)[C@H]1CCC[C@H]1P(c1ccco1)c1ccco1 60291240 OUFDMQFHHZIZJR-CLCZQPDDSA-N 474.521 6.612 0 40 JKAB Cc1cc(SCC(=O)Nc2ccc(Br)cc2F)nc(-c2ccc(F)cc2)n1 67257150 LPCTXLUSZNQVCX-UHFFFAOYSA-N 450.308 5.224 0 40 JKAB CC[C@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 72215300 YKMAMMHUROOUQS-NZQKXSOJSA-N 487.666 5.846 0 40 JKAB COc1cccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)c1 79196155 HOKYOKFKIBBOLE-OKPFTAHKSA-N 478.541 5.324 0 40 JKAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(C(C)C)cc2)cc1 96116278 HSTTWAJZSLFSHX-ZEQKJWHPSA-N 455.510 5.457 0 40 JKAB biogenic O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 100562480 LFKSTPLPVXVNTB-NJYVYQBISA-N 473.743 5.698 0 40 JKAB CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)c1O 101151211 WPROLIAXVJPKCX-TUDJENALSA-N 492.612 6.959 0 40 JKAB biogenic C[C@@H](NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)[C@@H]1C[C@H]2CC[C@H]1C2 102210142 UDCXVGGRDIVKGJ-HGBASVHRSA-N 480.722 6.391 0 40 JKAB C[C@@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1cccs1 102253163 JUJWONNMXYHFAG-AJNGGQMLSA-N 464.081 6.694 0 40 JKAB CC[C@H](NC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2)c1ccc([C@H](C)CC)cc1 102572769 JAJAKRKUJBFAGW-DNIVMSDOSA-N 499.497 6.117 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C(C)C)cc1 102861346 DWIBFBWNCRXXRI-DJUQAAIZSA-N 480.608 7.210 0 40 JKAB COc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CC3)c1 103083247 WCSNOJPHRCELJM-VKAVYKQESA-N 470.550 5.587 0 40 JKAB Clc1ccc(COc2ccc3ccccc3c2CNc2ccc(Br)cc2)cc1 106970793 YJKNAWULYIKVEF-UHFFFAOYSA-N 452.779 7.447 0 40 JKAB CCCNC(=O)CCCC(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 108037944 WRAZDHWFYMIPGU-UHFFFAOYSA-N 498.671 5.233 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](C5C(=O)NC(=O)NC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118928976 OAAAZVHOXPGMEK-HDXQKZCMSA-N 496.736 6.626 0 40 JKAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4Cl)C3=O)o2)cc1 214066298 ZKPOHKGAKPWUSN-HZHRSRAPSA-N 495.984 6.793 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)(C)C)cc1 222478956 NEMRJYWKUVAVEQ-NLFFAJNJSA-N 468.638 5.094 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 222669669 PXZGFMXVKNTDOF-VWLOTQADSA-N 497.010 5.270 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 222755552 TYFMZNIFNRTTNQ-NRFANRHFSA-N 467.462 5.808 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c(C)c1 223022652 QEHHQOPDYINOJL-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1)c1ccc2c(c1)CCCC2 223057157 HEOPEZSPKVTYCG-VWLOTQADSA-N 497.060 6.209 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223282747 GFZDCVJOLMKIQU-GOSISDBHSA-N 462.204 5.396 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 223651547 UEVGMAWDNYPKQZ-DEOSSOPVSA-N 475.098 6.244 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1)S(C)(=O)=O 223767262 RIKRKVQIOGVFOK-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 223773602 XFZUBPHDYQTGDY-LOSJGSFVSA-N 475.017 6.020 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223855955 SDMJTGSMVXWYMR-LJQANCHMSA-N 471.041 5.492 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c2ccccc2O1 223858894 ZNRRIKYQENMZGM-DEOSSOPVSA-N 492.641 5.917 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 223928716 ALPQIKWYNFQWOM-LJQANCHMSA-N 481.434 5.478 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1Cc1ccco1 224005581 ILMHBUYNQFQVEK-RPBOFIJWSA-N 472.570 5.047 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1C1CCCC1 224010241 DTADCOVOLXNRTR-LOSJGSFVSA-N 460.603 5.521 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1 224024723 IMVCOCDLJOUVJK-SANMLTNESA-N 452.639 5.475 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 224242936 XPEINUYUAJEZEL-RUZDIDTESA-N 466.984 5.188 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)c1 224312831 OLBIBRLDKSIHQE-LOSJGSFVSA-N 468.582 5.364 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224378883 MFTPUFJRYDKBFM-IHLOFXLRSA-N 488.660 7.326 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1CSc1ccc(Cl)cc1 224390266 ZNDKSAMIUABWGW-UHFFFAOYSA-N 483.033 5.612 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 224413570 UHWKFMJYRSFERA-XMMPIXPASA-N 497.010 5.413 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224422210 UMRIAXWEEYIDIZ-CQSZACIVSA-N 490.258 6.032 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1COc1ccc(C(C)(C)C)cc1 224527534 IOZJZDUPUYAROH-QFIPXVFZSA-N 459.630 6.713 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 224529838 PWAMRHWGUSYYTK-RUZDIDTESA-N 468.663 5.103 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1cc(C)cc(C)c1C 224613742 UUMIEQBMZJLHCA-UHFFFAOYSA-N 458.602 5.552 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 224615137 NLPNBCYOMJRLNG-SVBPBHIXSA-N 462.578 5.908 0 40 JKAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccc(C)cc3)cc2)c1C 224701397 YAKZFTVANFDHGN-WUFINQPMSA-N 482.653 6.798 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccccc2)o1 224880302 OLJQXJPLURXMPI-PKTZIBPZSA-N 480.014 6.362 0 40 JKAB Fc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)cc1 225054884 DOWIJZTVBKQPTO-IZZNHLLZSA-N 472.589 5.955 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 225218083 YPSYXTBMJKMKRH-HSZRJFAPSA-N 462.968 5.417 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)n1 225289710 KIBGMDGPEKETQP-UHFFFAOYSA-N 480.612 6.350 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 225353787 VBPSFFALSPPXAI-UIOOFZCWSA-N 487.650 6.790 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 225611268 VHVIVHPUSIISFC-WMZHIEFXSA-N 461.071 5.604 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 225723269 HSRRYCDERKJICC-WZONZLPQSA-N 463.449 5.875 0 40 JKAB COc1ccc(C2(NC(=S)Nc3ccc(C(=O)N4CCCCC4)cc3)CCCC2)cc1OC 225870952 KYZFVVMHGCRIHP-UHFFFAOYSA-N 467.635 5.086 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 225984312 PHCALVGHJZWTDB-UHFFFAOYSA-N 462.493 5.020 0 40 JKAB CC(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)C[C@@H](Cc2ccc3ncccc3c2)C1 257252795 JWECMAHPFZYSBP-DEOSSOPVSA-N 463.581 5.065 0 40 JKAB COc1cccc(OC)c1OCC(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257263155 LOQJQTDPVSHMCH-FQEVSTJZSA-N 470.953 5.069 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3cccn4nccc34)CC2)cc1NCc1ccncc1 257292626 QMIDNZXFHTVXAK-QFIPXVFZSA-N 453.590 5.135 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2OC)cc(Br)c1OCc1ccc(C)cc1 408552868 LFIUPMOTRJSOJD-UHFFFAOYSA-N 470.363 5.996 0 40 JKAB COc1cc(C(=O)NCc2ccccc2)cc(I)c1OCc1ccc(C)cc1 408555869 ZCSCMXQBPNTJTQ-UHFFFAOYSA-N 487.337 5.117 0 40 JKAB CCn1c(S/C(=C\c2c(OC(C)C)ccc3ccccc23)C(=O)O)nnc1-c1ccc(Cl)cc1 408631763 GFKYJIFNSFAXQF-HAHDFKILSA-N 494.016 6.777 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccc(C)c(C)c5)cc4)c3)C(=O)[C@@H]2C1 408687725 VIJCDKWYXYFSSK-RRPNLBNLSA-N 480.564 6.194 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Br)cc2)c2ccc(Cl)cc2)cc1 408688708 WYYCOODMIYYSLU-JOCHJYFZSA-N 477.807 6.199 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nn2-c2ccc(C)cc2)cc1 408696871 FMJOHKNKINEMDL-UHFFFAOYSA-N 489.417 6.689 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2cc(Cl)ccc2C)c1 408699002 QUKXGDGVQZCASW-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408704812 TWIZQVRCIFVWFS-RUZDIDTESA-N 450.991 5.353 0 40 JKAB Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc(C)c1Cl 408705703 LSWGTMXJIYWIAG-MRXNPFEDSA-N 493.412 5.817 0 40 JKAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc2nc(SCc3cccc4ccccc34)sc2c1 408750939 UGXVHECSIKIYHV-SFTDATJTSA-N 458.608 6.421 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 408921367 MZJNRAOTSTXEIL-HAHDFKILSA-N 487.527 6.086 0 40 JKAB O=C1OC(c2sc3cc(Cl)cc(Cl)c3c2Cl)=N/C1=C\c1ccc(C(=O)O)cc1 408964168 RAHCBYPSEROTFQ-XGICHPGQSA-N 452.702 5.904 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)cc2Cl)cc1 409006505 KDOPTIZCYHXBPX-HAHDFKILSA-N 498.431 7.160 0 40 JKAB O=C1S/C(=C\c2cn(Cc3cccc(F)c3)c3ccccc23)C(=O)N1c1ccccc1Cl 409051706 BJLPOOGEJCFRKZ-QRVIBDJDSA-N 462.933 6.723 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C(=O)Nc2ccc(C)c(C)c2)c1C 409118489 NMYSJDLCTDTARR-UHFFFAOYSA-N 470.978 6.008 0 40 JKAB Cc1cccc(Cn2cc(/C=C3/SC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 409195164 RTLBZXGJMFUUDY-ZVHZXABRSA-N 458.970 6.892 0 40 JKAB COc1cc(CNc2ccc(F)cc2)cc(Br)c1OCc1cccc2ccccc12 409206958 NULVLOVTOZSSDM-UHFFFAOYSA-N 466.350 6.941 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 409241865 ZDAYEHYKAQMJFB-GOSISDBHSA-N 470.978 5.172 0 40 JKAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O 409245671 XHXKQHTXYOTZDR-LICLKQGHSA-N 484.177 5.638 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1[C@H](C)Oc1ccccc1 409354371 DHYSBLQLUANISV-HNNXBMFYSA-N 475.412 5.240 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)ccc2ccccc12 409358040 JUXZNLIRGHNSGS-UHFFFAOYSA-N 460.603 5.710 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCc2ccc(Cl)cc2)n1C 409363146 USWZCEIZKDMKJJ-GOSISDBHSA-N 483.852 6.195 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OCc2ccccc2Cl)cc1 409369592 QHWVRUOUDILWET-DEOSSOPVSA-N 479.001 5.412 0 40 JKAB O=S(=O)(c1nc(-c2ccccc2)oc1-c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1 585152260 HOHIQGGXKWZRQD-UHFFFAOYSA-N 497.979 5.312 0 40 JKAB CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccccc4OC)ccc3O2)cc1 585267399 LXVPNWIADNHZAH-SSEXGKCCSA-N 487.596 5.311 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3cccc(OCCCn4cc(C)cn4)c3)CC2)c(C)c1 585270326 BOQNOPYBFUQLET-GDLZYMKVSA-N 477.649 5.073 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCn4ccnc4C(C)C)cc3)CC2)c(C)c1 585280680 RAMSKKKVTBVVSZ-SSEXGKCCSA-N 491.676 5.498 0 40 JKAB Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@H]2CCCCN(C(=O)OC(C)(C)C)C2)ccn1 606302978 TYHZKVRSTQLUQC-SFHVURJKSA-N 484.000 5.608 0 40 JKAB Cc1cccc(C(=O)N2CCOCCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C2)c1C 643568300 WSPUVMOVQMZKQP-UHFFFAOYSA-N 492.619 6.008 0 40 JKAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(-c3cnc4ccccc4c3)ccc21 643570110 KUKQLZBBLBJOBM-UHFFFAOYSA-N 478.640 6.616 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cscn3)CC2)C1 643573490 GNGSHTLFALAHFQ-UHFFFAOYSA-N 455.668 5.273 0 40 JKAB O=C(Nc1cc(NC(=O)c2ccccc2I)ccc1Cl)c1ccccc1 830123 KUTCEJFCVMYYNA-UHFFFAOYSA-N 476.701 5.449 0 40 JKAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4O)c3N2)c1 884006 LHVBCOLOBNBSBO-YJBOKZPZSA-N 466.847 5.163 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 884757 VLDPCZMWFAYBDB-SFHVURJKSA-N 477.655 5.626 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc1 906740 XZIWQYVXONCCGA-UHFFFAOYSA-N 469.614 5.259 0 40 JKAB Cc1ccc(-c2csc(N(C[C@@H]3CCCO3)C(=O)c3ccc(Br)cc3)n2)cc1 932706 PEPMWSYJHQZWFY-IBGZPJMESA-N 457.393 5.707 0 40 JKAB Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)c1 1323260 QZBNMYQHIACWOZ-UHFFFAOYSA-N 478.504 5.000 0 40 JKAB aggregator c1ccc2sc(CN(Cc3nc4ccccc4s3)Cc3nc4ccccc4s3)nc2c1 1581143 RYQOCRNXHKYKNY-UHFFFAOYSA-N 458.637 6.718 0 40 JKAB Cc1cc(C)c(NC(=O)c2cc(C(=O)O)c(C(=O)Nc3c(C)cc(C)cc3C)cc2C(=O)O)c(C)c1 1741216 YJVXPPSLMKEGSA-UHFFFAOYSA-N 488.540 5.438 0 40 JKAB CCCCCCc1cc2cc(-c3nnc(-c4ccc(Br)cc4)o3)c(=O)oc2cc1O 1867623 VXUCRLGEOLFUOP-UHFFFAOYSA-N 469.335 6.101 0 40 JKAB biogenic O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCCCOc1ccccc1F 1898869 UXHPYSIPRLKGGI-UHFFFAOYSA-N 450.941 6.495 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)c3ccccc3Br)cc12 1902320 SAIYXBGODCKXDN-UHFFFAOYSA-N 495.325 6.267 0 40 JKAB biogenic CCCCc1ccc(N2COc3c(cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C)C2)cc1 2119573 KTSCSDVKTWDJCB-UHFFFAOYSA-N 453.582 6.700 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CCCC2 2196879 GDPKKXHWGOXPFR-UHFFFAOYSA-N 454.400 6.577 0 40 JKAB CCOc1cc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1cccc(Cl)c1 2230625 AEPJKHBOWCWRTE-IZEFHHPKSA-N 489.015 5.955 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4sc5ccccc5c4Cl)ccc3o2)cc1Cl 2335369 CSESBWSNYJCGNW-UHFFFAOYSA-N 453.350 7.577 0 40 JKAB CCCCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)n(CCCC)c2nc3ccccc3nc12 2343586 WEVBAIJTGYUJIY-UHFFFAOYSA-N 493.007 6.637 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)Nc1ccc(F)c(F)c1 2349595 YPKVWKBXBAYZSP-UHFFFAOYSA-N 460.893 5.249 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5ccccc5C)n4N)cc3)sc2c1 2397684 ILUDJVGYZPJOGX-UHFFFAOYSA-N 486.626 5.283 0 40 JKAB CCCCc1nc2sc3c(N(CCO)Cc4ccccc4)nc(SC)nc3c2c2c1CCC2 2411761 MWGMVVHCHIJJMT-UHFFFAOYSA-N 478.687 5.792 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)c(Cl)c1)N(C[C@@H]1CCCO1)C3=O 2421359 IFDLMBCFZGQDQG-YCRPNKLZSA-N 458.341 5.441 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)(C)C)cc4)nnn3c3ccccc23)cc1C 2698931 HFNABTOEXUVUJN-UHFFFAOYSA-N 485.613 5.768 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)sc(C)c1C 2776436 QEYNMELVYAWAPO-UHFFFAOYSA-N 468.358 6.273 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)Nc1ncc(Cc2ccccc2Cl)s1 3070805 MWQJVCOCFPEBRU-NVMNQCDNSA-N 487.965 5.201 0 40 JKAB Cn1nc(CSc2ccc(Cl)cc2)c(CSc2ccc(Cl)cc2Cl)c1Cl 3105801 BWTLBPWKAISJDI-UHFFFAOYSA-N 464.270 7.618 0 40 JKAB COc1cccc(NC(=O)[C@H](OC(=O)c2sc3ccccc3c2Cl)c2ccccc2)c1 3258603 PROACKXAQDAKFM-OAQYLSRUSA-N 451.931 6.100 0 40 JKAB O=C(CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)c1ccc2c(c1)OCCO2 3279353 RDLGGDGMOWORJM-UHFFFAOYSA-N 487.562 5.760 0 40 JKAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)C1=O 3279435 UNHDQAZMKQPWIO-NDEPHWFRSA-N 485.971 5.539 0 40 JKAB CCC[C@@H](C)NC(=O)CSc1nc2cc(-c3ccc(C)cc3)sc2c(=O)n1Cc1ccccc1 3285214 CLWUGMNFROBQAC-LJQANCHMSA-N 491.682 5.879 0 40 JKAB COc1cc(C(=O)OCc2c(F)cccc2Cl)ccc1OCc1ccc(Cl)cc1Cl 3341242 FDQYXSFIJUSNFF-UHFFFAOYSA-N 469.723 6.731 0 40 JKAB Cc1ccc(C)c(C(=O)COC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3-c2ccccc2)c1 3359996 NMDWRQVKMWSUBU-UHFFFAOYSA-N 481.577 6.114 0 40 JKAB CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)CCC4)cc2)cc1Cl 3372483 REZXEVGIHQAZKE-UHFFFAOYSA-N 463.917 5.217 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccc(O)cc2)N1Cc1ccccc1Cl 3656202 OGIWXNBURKSQQM-OAQYLSRUSA-N 496.744 5.660 0 40 JKAB O=C(CSc1nnc(SCc2cccc(Cl)c2)s1)Nc1ccc(Cl)c(Cl)c1 4290551 WUHXZALJYUNDGJ-UHFFFAOYSA-N 476.863 6.521 0 40 JKAB CC(C)CCC[C@@H](C)n1c(-c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)n[nH]c1=S 6170894 UCHLHFFVWCOTLF-MRXNPFEDSA-N 479.071 6.449 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)nc(C)n3-c2ccccc2)cc1 6198980 CEOAFXQQPJBDTN-UHFFFAOYSA-N 490.629 5.397 0 40 JKAB Cc1ccc(C(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccc(Cl)cc4)c3c2N)cc1 6246450 RLNWRWUJHIHUDP-UHFFFAOYSA-N 469.009 7.714 0 40 JKAB Clc1ccc(CSc2nnc(-c3ccccc3Br)n2-c2ccccc2)cc1 6474890 GDKZMFQBAGMWFG-UHFFFAOYSA-N 456.796 6.643 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1 8383269 CHWDDCWAPXNCJP-HWUWQJTLSA-N 463.533 5.021 0 40 JKAB Nc1c(C(=O)c2ccc(C3CCCCC3)cc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 8387341 OFCHGUQYLXPTSN-UHFFFAOYSA-N 488.656 8.491 0 40 JKAB c1ccc(COc2ccccc2-c2nc3c(c4nc5ccccc5n24)Cc2ccccc2O3)cc1 8426148 RFYBYXQYMGWQQW-UHFFFAOYSA-N 455.517 6.825 0 40 JKAB O=C(c1ccc(Br)cc1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 8431570 MOHXOZGGMPXPHZ-KOPYOMKSSA-N 471.398 6.886 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N(c3ccccc3)c3ccc4ccccc4c3)o2)c1 8445887 IBRQQYXTJAVBAU-UHFFFAOYSA-N 451.551 6.655 0 40 JKAB Cc1ccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(N4CCCCC4)c(F)cc3c2=O)cc1 8596454 ZAIJEIGAXUVOSZ-UHFFFAOYSA-N 490.600 5.320 0 40 JKAB COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccco4)=NN23)cc1Br 8717622 CCSRSYCZFLHYJL-VGSWGCGISA-N 455.308 5.302 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)cc1C(F)(F)F 8762925 VHCJTMYLVCIOQM-UHFFFAOYSA-N 461.749 5.176 0 40 JKAB CCn1cc(/C=C2\N=C(c3ccccc3)N(CCc3c[nH]c4ccc(C)cc34)C2=O)c2ccccc21 8771600 OYPYDZHFPISVPW-VEILYXNESA-N 472.592 6.324 0 40 JKAB COCCOC(=O)c1c(C)n(CCOC23CC4CC(CC(C4)C2)C3)c2c1cc(O)c1ccccc12 8783625 XQCBWTPUJGSGPX-UHFFFAOYSA-N 477.601 5.597 0 40 JKAB biogenic,in-vitro Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cccc(Oc2ccccc2)c1 8824104 MUIZPEUCEWNTJK-UHFFFAOYSA-N 453.336 5.261 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1C 8835348 TVCGVUXEALDNSQ-UHFFFAOYSA-N 481.577 6.400 0 40 JKAB CSc1cccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(Cl)cc3)n2)c1 8852629 RESJXLUNGWWEEK-UHFFFAOYSA-N 464.037 5.430 0 40 JKAB C[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@@H]1C 8952125 WCGUUGGRBIKTOS-QVYVXTSUSA-N 456.711 7.090 0 40 JKAB biogenic COc1ccc(-c2nc3cc(NC(=O)c4sc5ccccc5c4Cl)ccc3o2)cc1OC 8984635 JYTMCHHLVMAZDE-UHFFFAOYSA-N 464.930 6.632 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 9064977 GLDZYQKQSQSFPO-UHFFFAOYSA-N 472.957 6.132 0 40 JKAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)OCC(=O)N1c2ccccc2Sc2ccccc21 9119220 PAXGTDPIWVQSMA-UHFFFAOYSA-N 483.471 5.428 0 40 JKAB Cc1ccccc1COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2ccccc2)c(O)c1 9130022 SKLYLOANTOWEOI-UHFFFAOYSA-N 451.448 6.005 0 40 JKAB biogenic CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCc3ccccc3F)cc2O)cc1 9160884 NAUSDYVAVJDVAP-UHFFFAOYSA-N 462.477 5.860 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc1OC 9193144 RDLGOKMVUBCDBM-HHHXNRCGSA-N 498.579 6.214 0 40 JKAB Cc1ccc2cc(CN(C(=O)c3ccccc3Br)C3CCCCC3)c(=O)[nH]c2c1 9209772 DKXKEIRWLDJIJZ-UHFFFAOYSA-N 453.380 5.574 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccc(Cl)cc3)CC2=O)cc1 9210815 GOMCDVBEQSFVNZ-HXUWFJFHSA-N 490.003 6.078 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1N1CCOCC1 9221456 SGYUXPQFHXDXEY-NRFANRHFSA-N 499.640 5.199 0 40 JKAB Cc1ccc2nc(Nc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)nc(-c3ccccc3)c2c1 9363885 YCZRQRJZISKQKZ-UHFFFAOYSA-N 464.956 7.255 0 40 JKAB O=C(Nc1ccc(Br)c(C(=O)c2ccccc2Cl)c1)c1cc(=O)c2ccccc2o1 9363946 SUZILVDMKREBMU-UHFFFAOYSA-N 482.717 5.692 0 40 JKAB Cc1ccc(NC(=O)CSc2cn(CCNC(=O)c3cccs3)c3ccccc23)cc1Cl 9394659 GIBHKAJEHWCVCA-UHFFFAOYSA-N 484.046 5.825 0 40 JKAB CCCCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)c1 9409163 VAKANLAYGMAQIS-GDLZYMKVSA-N 481.596 6.139 0 40 JKAB Cc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3cn(-c4ccccc4)nc3-c3cccs3)C2)cc1 9419054 OTJHVNGVJRNIPL-JOCHJYFZSA-N 462.600 5.020 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccccc1Cl 9478534 HAMQNVAOWCGTPC-UHFFFAOYSA-N 451.777 5.112 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)oc2ccccc12)c1ccccc1Cl 9518363 YMXFOVJLJFUKTK-UHFFFAOYSA-N 474.822 6.489 0 40 JKAB C[C@H](c1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 9548844 DNHBGWUTYRZGRX-LJQANCHMSA-N 489.620 5.027 0 40 JKAB C[C@@H](NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)c1ccc(Br)cc1 9633683 DEYBSQZOQBPRRB-CCNLRDMRSA-N 498.508 5.172 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(Oc3ccccc3)c2)sc2c1CC(C)(C)NC2(C)C 9639723 MNIJCBUUPSLECM-UHFFFAOYSA-N 464.587 5.739 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 9851044 ZKLKJSNKNVOANE-UHFFFAOYSA-N 494.172 6.269 0 40 JKAB COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccc2)c2nc3ccc(C)cc3s2)cc1 10218826 DBDXXAMTOHKMFF-UHFFFAOYSA-N 494.638 5.401 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2N1S(=O)(=O)c1ccccc1 10325486 OVWRUURHPIICFN-AWEZNQCLSA-N 461.370 5.386 0 40 JKAB CCC[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1)c1ccccc1 11151813 YTQGDTGBOUFCRW-HSZRJFAPSA-N 473.602 5.088 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)Cc1cccs1 12476582 QGPCLFLTYYKXPQ-SANMLTNESA-N 480.630 5.501 0 40 JKAB COc1cccc2cc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)/c(=N/c3ccccc3)oc12 12481900 VWGHPDNTVABPGZ-GCUVURNUSA-N 486.531 6.469 0 40 JKAB CCOc1ccc2nc(SCC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)[nH]c2c1 12484029 QEQZMLDBFRKHHC-UHFFFAOYSA-N 470.019 6.497 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccccc3)n2C2CCCCC2)cc1OC 12618662 XZMJPIOXQUNSHU-UHFFFAOYSA-N 480.634 5.218 0 40 JKAB C[C@@H]1CCC[C@H](n2c(SCC(=O)Nc3ccnn3C3CCCC3)nc3ccccc3c2=O)[C@@H]1C 12681685 JUGWHVVGIZCQHD-HMFYCAOWSA-N 479.650 5.436 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(C)n1[C@@H](C)c1ccccc1 12682695 SXPCAWPILRDWJL-SFHVURJKSA-N 457.603 5.678 0 40 JKAB CN(Cc1nc2ccccc2s1)C(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1 12731995 DQRZRLALWKXZCH-UHFFFAOYSA-N 473.421 5.200 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2ccco2)nc2onc(C)c12 12766340 LYTOMYMGVLDSNI-UHFFFAOYSA-N 461.396 5.088 0 40 JKAB Cc1sc2nc([C@H](C)Oc3ccc(Br)cc3Br)[nH]c(=O)c2c1C 12771084 WGYYXLYFRDYECS-QMMMGPOBSA-N 458.175 5.266 0 40 JKAB CC(C)c1ccc(CSc2nnc(S[C@@H](C)C(=O)c3ccc4c(c3)NC(=O)CO4)s2)cc1 12974924 JQAYOOTXPNPPIY-AWEZNQCLSA-N 485.656 5.648 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)nn(CN2CCN(c3ccccn3)CC2)c1=S 13069355 PJQXLJULFDQWQC-UHFFFAOYSA-N 477.037 5.207 0 40 JKAB S=c1n(CN2CCC[C@@H]3CCCC[C@@H]32)nc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 13071824 SZCSMJCCQBHWHP-UNMCSNQZSA-N 462.619 5.470 0 40 JKAB CCOc1cc(C(=O)Nc2cc(C(C)(C)C)ccc2OC)ccc1OCCOc1ccccc1 13113551 FKMOVQVQPQMXJG-UHFFFAOYSA-N 463.574 6.102 0 40 JKAB O=C(CSc1nnc(NCc2ccccc2)s1)N1CCC[C@@H](c2nc3ccccc3s2)C1 13164553 GNDYJDJZJXERAF-QGZVFWFLSA-N 481.672 5.258 0 40 JKAB COc1ccc(C)cc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13498185 VMMFFTSNMDLOOV-AREMUKBSSA-N 480.605 5.580 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3cccc(Cl)c3)c(C)nc2n1Cc1ccc(OC)cc1 13509679 CRBSEMAZCYGSGU-UHFFFAOYSA-N 477.996 6.437 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@@H](C)C(=O)Nc1cc(C)ccc1C)CC2 13625437 KLKIWPGMXFFMIK-DCFHFQCYSA-N 487.600 5.005 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3c(OC)cc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 13750514 KLRBYZQGHRKUEC-DHLKQENFSA-N 462.933 5.686 0 40 JKAB CCCOc1c(Br)cc(Br)cc1/C=C1\C(=O)Nc2ccc(C)cc21 13915571 UBKUWQFOOQYDQC-DHDCSXOGSA-N 451.158 5.802 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1C1CCCCC1 13943856 YFNTTXAHQRWLJI-HHHXNRCGSA-N 475.419 8.020 0 40 JKAB Cc1cccc(-c2cc(-c3cccc(C)c3)n(-c3nc(-c4cn(C)nc4C)cc(C(F)(F)F)n3)n2)c1 13960565 MIXLYJCYJBGLPU-UHFFFAOYSA-N 488.517 6.341 0 40 JKAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CSc1nnc(NCc2ccccc2)s1 14020329 WKFZNAYEQHUGDH-UHFFFAOYSA-N 476.649 5.243 0 40 JKAB CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2C1 14619919 FMIMFCRXYXVFTA-BIUIDSSGSA-N 454.695 7.442 0 40 JKAB Cc1cc(=O)c(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)nn1-c1cccc(C(F)(F)F)c1 14709216 QOJHPFGWCIKNOB-UHFFFAOYSA-N 490.441 5.620 0 40 JKAB COc1ccc(-c2nc(CSc3nnnn3-c3ccc(C(C)C)cc3)cs2)cc1OC 15516729 AAVVYTBOISRJAO-UHFFFAOYSA-N 453.593 5.219 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)c3)nc2c1 16610866 PARGAUUHGDSYKX-QGZVFWFLSA-N 470.956 8.174 0 40 JKAB CCOc1cc(CNC2CCCCCC2)cc(Br)c1OCc1ccc(F)cc1 16688483 REQOQJGTXTUNIJ-UHFFFAOYSA-N 450.392 6.378 0 40 JKAB CC(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)cc1 16890679 INJKVZVBDMQTGS-UHFFFAOYSA-N 456.723 5.788 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c(=O)[nH]2)c(Cl)c1 17026184 CIUZLEHIDFUTFV-UHFFFAOYSA-N 489.047 5.506 0 40 JKAB COc1c(Br)cc(Br)cc1[C@H]1NC(=O)c2c(sc3c2CC[C@@H](C)C3)N1 17083562 MSYVKVMJZDGBQO-BCTVWOGZSA-N 486.229 5.261 0 40 JKAB COc1cc(C(=O)N(Cc2cc3ccccc3[nH]c2=O)c2ccc(C)cc2C)cc(OC)c1OC 17179882 CKNDFJUIOPIKPS-UHFFFAOYSA-N 472.541 5.018 0 40 JKAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1Cl 17249418 LFSRPVZKGUYQRZ-UHFFFAOYSA-N 468.966 5.453 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)CCSc3ccc(C)cc3)o2)cc(OCC)c1OCC 17307155 BTPVKPTYXTUCBZ-UHFFFAOYSA-N 471.579 5.362 0 40 JKAB CCOc1ccc2nc(NC(=O)Cc3csc(NC(=O)c4ccc(Cl)cc4)n3)sc2c1 17315733 UAXNCSINAVOKCQ-UHFFFAOYSA-N 472.979 5.238 0 40 JKAB CCOC(=O)c1cc(OC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc(C(=O)OCC)c1 18089466 RALOPXWWFVRHLD-NYRSABAFSA-N 493.394 5.069 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1cc(-c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)nc2ccccc12 18243994 JCDJMFVMIDDYDW-VXKWHMMOSA-N 498.579 5.353 0 40 JKAB O=C(CCN1CCN2CCCC[C@@H]2C1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 19370548 KAVQQYSUMOZNRQ-GOSISDBHSA-N 461.553 5.395 0 40 JKAB biogenic CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c(Cl)c1 19932719 NBOIGYBTSHKCBG-UHFFFAOYSA-N 493.368 5.223 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20112281 DJTSGPPNJRTYIF-UHFFFAOYSA-N 481.426 5.316 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CN4CCOCC4)cc3)c2)cc1 20488915 KIJZLARJUKPCHQ-UHFFFAOYSA-N 471.601 5.321 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(Br)cc3[nH]2)cc1Br 20765332 UKJNMLVWJZAIIZ-UHFFFAOYSA-N 455.175 5.127 0 40 JKAB Cc1cccc([C@H]2CC(=O)c3cn4nc(SCc5cccc6ccccc56)nc4nc3C2)c1 20795982 YGMZLAWIPAKUJT-OAQYLSRUSA-N 450.567 5.791 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 21124503 JKTZNOQNECAPAM-GIJQJNRQSA-N 467.613 5.598 0 40 JKAB COc1c(C(=O)Nc2ccc(N3CCCCC3)c(F)c2)cc2ccccc2c1Br 21577874 PELUGWACZNOWKU-UHFFFAOYSA-N 457.343 5.993 0 40 JKAB Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1 21657967 MKCCWMKIYAHIBM-UHFFFAOYSA-N 492.000 7.167 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2cccc(Cl)c2C)cc1 22277762 UTZQOZMZWJPZPV-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OC(C)C)c4)cc3n2)cc1 22564501 LWNLDZVNNCYIBX-UHFFFAOYSA-N 457.578 5.615 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1cccc(OCc2ccccc2)c1 22714856 PXDDCDAEYGWBSN-UHFFFAOYSA-N 478.548 6.952 0 40 JKAB C[C@H](NC(=O)Nc1cccc(Cl)c1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182683 GEWNVDHAGZJTKL-SBUREZEXSA-N 473.017 5.614 0 40 JKAB O=c1[nH]c(CNC(c2ccccc2)c2ccccc2)nc2c(Br)cc(Br)cc12 23243175 BOIJDWSZERUDEE-UHFFFAOYSA-N 499.206 5.327 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606593 SKWVTWGOLDJGHR-HXUWFJFHSA-N 486.684 5.388 0 40 JKAB COc1ccc(OC)c([C@@H](C)NC(=O)CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)c1 25035401 BHNNAPLHUVHZIM-OAHLLOKOSA-N 474.026 5.024 0 40 JKAB Cc1oc2cc(OC(=O)C3CCN(C(=O)c4cccs4)CC3)ccc2c(=O)c1-c1ccccc1 25730731 ILBWDMXKASMPJV-UHFFFAOYSA-N 473.550 5.288 0 40 JKAB O=C1c2ccccc2C(=O)N1CCCCN(C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1F 27471465 ABWVSVKPQLZQEI-UHFFFAOYSA-N 492.566 5.591 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 28208777 XHOKOLPTFSEXOS-UHFFFAOYSA-N 485.005 5.061 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1Cl 30758673 HKYPNSSJKSARDC-UHFFFAOYSA-N 460.382 6.715 0 40 JKAB Cc1sc2nc(CN3CCC(C)CC3)nc(Sc3nnc(-c4ccco4)n3C)c2c1C 32857533 POMQEYQOTDUHME-UHFFFAOYSA-N 454.625 5.080 0 40 JKAB O=C(CN1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c23)CC1)c1cccs1 32936803 DAXZMZFRPFUOMX-UHFFFAOYSA-N 455.008 5.078 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3-c3ccccc3OC)c(C)o2)cc1 32984716 JNOYNKSAKCJCPI-UHFFFAOYSA-N 499.592 6.049 0 40 JKAB Cc1ccn2c(=O)cc(CSc3ccccc3NC(=O)COc3cccc(C(F)(F)F)c3)nc2c1 33025987 XNGSEMMZNKPXAR-UHFFFAOYSA-N 499.514 5.332 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1 33665737 AVDAESRJOZUZRO-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB O=C(CSc1ccccc1Cl)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 33752720 ZTKCGZQNKATUCD-OLGBWWKPSA-N 485.099 7.378 0 40 JKAB CCOc1ccc(N2C(=O)N=C(O)/C(=C\c3cc(Cl)c(O[C@H](C)CC)c(OC)c3)C2=O)cc1 34839332 IDKCGQIELURGMT-XWAFYUISSA-N 472.925 5.431 0 40 JKAB O=c1c(O)c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2ccccc12 39108280 LVTHPNVNUFJGCA-UHFFFAOYSA-N 450.490 6.324 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3nnc(C)s3)n2-c2cccc(Cl)c2)cc1 44087318 VTTZEJIRGBYWKT-UHFFFAOYSA-N 455.996 5.392 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(C(C)(C)C)cc2)cc1C 45912726 ZNGQENMAOSXMKA-UHFFFAOYSA-N 476.690 5.596 0 40 JKAB COc1ccc(CCC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(F)cc4C)c3)cc2)cc1 49422164 KWVMURHTHNAMIP-UHFFFAOYSA-N 486.547 5.211 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O 51357410 XYONUDCTAQFRBD-UHFFFAOYSA-N 469.916 5.456 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)Nc1ccccc1Cl 57488976 MQURIHSVJJWCGO-UHFFFAOYSA-N 462.021 5.146 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(Cl)c(Cl)c1 59497561 FQHDFXBNBVFXMM-UHFFFAOYSA-N 467.381 6.243 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)c(C)c1 67673690 BCIZKFYOQLAZCZ-UHFFFAOYSA-N 486.018 5.457 0 40 JKAB C[C@@H](Nc1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1Cl)c1ccccc1 72038821 XUHPUFGVFHSNNU-MRXNPFEDSA-N 469.994 5.206 0 40 JKAB Oc1c([C@@H](c2ccccc2)N2CCN(c3cccc(Cl)c3)CC2)sc2nc(-c3ccco3)nn12 90485768 CJWYRFPUPJODAF-OAQYLSRUSA-N 492.004 5.321 0 40 JKAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)ccc1OC(C)C 96113995 GHDBJBMCMDSJAL-BVAGGSTKSA-N 471.509 5.120 0 40 JKAB biogenic COc1ccc([C@H]2CC3=Nc4ccc(C)cc4N(C(C)=O)[C@@H](c4cccs4)C3=C(O)C2)cc1 100427077 UTAHNFIAQWQCCI-PPHZAIPVSA-N 458.583 6.635 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(O)=C2[C@@H]1c1ccco1 100429625 AJRWJLMJPJKPNL-WINIVTDRSA-N 450.494 6.737 0 40 JKAB CC(C)CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(Cl)c(Cl)c1 101998939 PUNIBOPTBSWPQG-RUZDIDTESA-N 471.428 7.832 0 40 JKAB O=C1/C(=C\Nc2nc(-c3ccccc3)cs2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 102325876 MSOAXQDCAMJIBX-RGEXLXHISA-N 491.494 6.469 0 40 JKAB CCOc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 102760228 FPSDNMWJSNNGOE-DNVJHFABSA-N 483.351 5.443 0 40 JKAB CC(=O)N(c1ccc(Cl)c(Cl)c1)c1nc(COC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)cs1 103293010 ZEWLVNVOWQJIDS-KKUMJFAQSA-N 453.391 6.004 0 40 JKAB CCCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(Cc2ccccc2)n1 103298852 OOKQGAVLGDDIDD-UHFFFAOYSA-N 472.541 5.770 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cn(Cc4ccc5ccccc5c4)c4ccccc34)C2=O)cc1 106707907 NQGDHKPONVNBND-RHANQZHGSA-N 488.612 7.388 0 40 JKAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl 143696286 HNZGATAAXOHBSU-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 164802738 PJHINKSFXVEQAE-UHFFFAOYSA-N 466.647 5.122 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@H]2C1 169748430 PAIBKVQNJKUVCE-HDHBZPKHSA-N 486.693 6.298 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2cccc3ccccc23)C1=O 205704069 QMVAQEFYDZQFQQ-OEAKJJBVSA-N 461.539 5.407 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 222587561 VMSSXPFLSHGAMP-SANMLTNESA-N 479.020 5.131 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222608407 DBUWKSXFIJWPCM-NRFANRHFSA-N 485.452 5.698 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1 223048297 XQAPHTUTPXYMAK-IBGZPJMESA-N 491.495 5.324 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223120037 HHBCTJAHZHRBBP-WJOKGBTCSA-N 490.647 5.985 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 223133457 MGUSTJFJDJNSSL-IBGZPJMESA-N 451.394 5.094 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 223166341 BYELRODSUPRYMY-SANMLTNESA-N 479.020 5.112 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(Cl)cc1 223226411 ZOWUTJRIRCVQQX-VWLOTQADSA-N 481.061 5.517 0 40 JKAB CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223319332 KWOKYEPJUKRUMX-HHHXNRCGSA-N 495.019 5.032 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1Cc1ccccc1 223381496 KOZXSFLQMHXPHL-KAYWLYCHSA-N 452.627 5.721 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 223392821 WCQXJJQUKQVSEE-AREMUKBSSA-N 479.020 5.275 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1cccc(C)c1 223450655 QZMHFGWCZABENV-AREMUKBSSA-N 478.633 5.144 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 223593064 JYJXJFJXGZQSIL-XMMPIXPASA-N 499.438 5.457 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223832331 SKLUQVNXPYNKTC-RPBOFIJWSA-N 459.546 6.057 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(CC)cc1 223892158 XEZVZWHAEONRBL-XMMPIXPASA-N 477.476 6.212 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2Cl)cc1C 223969129 YYDIKMCVDPEZLM-UHFFFAOYSA-N 477.413 5.384 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223971730 FMPSZYYGSPDRIW-WUFINQPMSA-N 495.652 5.684 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1Cl 224032920 QRAMUIAVJYQRIS-RPBOFIJWSA-N 489.984 6.209 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 224210772 XKGBNAKVQRSYEE-RPWUZVMVSA-N 478.543 6.377 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224315115 NHTJONXRUGPCQY-MHZLTWQESA-N 491.075 6.054 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 224387137 BXXJUUDWNGORHA-HNNXBMFYSA-N 471.812 5.215 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224412179 KEADTHYQKNNCRY-LOSJGSFVSA-N 459.546 6.057 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1 224512423 ZYDWMUXEQLDKKL-UHFFFAOYSA-N 496.938 5.255 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224529360 APXOPIIGLOMPHZ-RRPNLBNLSA-N 468.626 5.734 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224644702 FZJMDXAPRDYMIU-LJQANCHMSA-N 459.055 5.607 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 224755760 AEKSCHIBIGEDPD-HHHXNRCGSA-N 458.602 5.010 0 40 JKAB COc1ccc(-c2cnc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)o2)c(OC)c1 224868624 OIOYSTLXICFMCF-UHFFFAOYSA-N 454.832 5.602 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 224930148 AELVRSNLXFFBHI-INIZCTEOSA-N 481.851 6.056 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)cc1C 225193450 PPEPQYBQVRYCKF-HXUWFJFHSA-N 485.466 5.475 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1C1CCCCC1 225502676 IWEYVIFLPQZVTI-SXOMAYOGSA-N 487.673 5.616 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 225746267 YYGGDKNWOLIWLC-HRAATJIYSA-N 493.431 5.377 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(Cl)cc(N2CCCCCC2)n1 225984635 JUZUJVIRBKVCRY-UHFFFAOYSA-N 458.075 5.699 0 40 JKAB Cc1sc(NC(=O)CN2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)nc1-c1ccccc1 257200040 ABTQKIAAODHAFE-WNCULLNHSA-N 497.636 5.127 0 40 JKAB C[C@]1(NC(=O)Cc2ccccc2)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(C(F)(F)F)c2)C1 257216550 CVAHGSHIUNSYJR-GSLIJJQTSA-N 487.949 7.069 0 40 JKAB COc1ccccc1-c1cc(-c2c(C)cc(C(C)C)cc2OCC(=O)O)nn1CCc1ccccc1 257279006 OEODJYOLZHRTSI-UHFFFAOYSA-N 484.596 6.364 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3cccc4cccnc34)C2)cc1NCc1ccccn1 257307102 SXGAGBYUQCMSHK-JOCHJYFZSA-N 450.586 5.645 0 40 JKAB Cc1[nH]c2cc(C(=O)N3CCC[C@@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)ccc2c1C 257322818 WHNIBYVRPCGHAH-OAQYLSRUSA-N 477.530 6.885 0 40 JKAB CCOc1c(Br)cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@H](CC)N32)cc1OC 260753174 BPRMVLIEEKPIBW-ZOCIIQOWSA-N 462.413 5.231 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@@H](C)CCc2ccccc2)cc1NC(=O)c1ccc(Cl)cc1 408586223 MNOMBOBTDILVQA-SFHVURJKSA-N 487.021 5.291 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1Cl 408596250 TZERHZACDWIVSB-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 408606959 PMRSGCKQLFLWOQ-UHFFFAOYSA-N 477.007 5.189 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)Cc2ccc(Cl)cc2Cl)cc1 408611731 QZPCEMZCBUPWDY-UHFFFAOYSA-N 497.488 5.722 0 40 JKAB CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)cc1OCC 408632231 PAKBUTNNOQBECI-ODLFYWEKSA-N 475.954 5.149 0 40 JKAB CCc1nnc(S/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)O)o1 408633433 YIWMTYPKUHVLBL-BOPFTXTBSA-N 491.363 5.200 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1C 408644664 HOQPGLKZUTZVNQ-QFIPXVFZSA-N 488.584 5.625 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 408669260 NVYIEHPMWWJEHM-UHFFFAOYSA-N 489.369 6.022 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Oc1ccccc1)c1ccc(Cl)cc1 408681863 ZXCJFBMNNNOQKS-UHFFFAOYSA-N 458.967 5.317 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c(C)c1 408694093 BGBBCWKIIGCLEI-QGZVFWFLSA-N 492.519 5.529 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2ccc(C)cc2C)cc1 408697279 IKRGDXMVGUIYLT-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(Cl)c3)n2)c1 408698911 STRJRPVCCVGIPR-UHFFFAOYSA-N 497.780 5.920 0 40 JKAB CCCSc1nc2ccc(NC(=O)c3ccccc3C(=O)NC3CCCCC3)cc2s1 408748520 DLJWLFYFRITHLA-UHFFFAOYSA-N 453.633 6.113 0 40 JKAB Cc1[nH]c2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 408784335 BBOPUVDAIHSFMA-UQDCTOEPSA-N 491.591 5.248 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C/c1ccc(OC(=O)c2ccccc2F)cc1 408983786 HSFYWNAJMIMDDQ-UDWIEESQSA-N 466.262 5.152 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4Cl)cc3)C(=O)O2)cc1 409008987 QBTYIQPMHXIPNT-XKZIYDEJSA-N 482.319 5.956 0 40 JKAB CCN1C(=O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)N(C)C1=S 409030762 FDWFNSAOTVHTDJ-STZFKDTASA-N 481.415 5.601 0 40 JKAB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1Cl 409078790 IEEZVGGMIJFCGB-NDENLUEZSA-N 491.440 5.971 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(I)c1OCc1cccc(F)c1 409110471 CJFCMOGNWYLQJD-UHFFFAOYSA-N 491.344 6.329 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 409114441 HJYXLEHMIYRHJS-UHFFFAOYSA-N 450.604 5.262 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(C)cc4)C3=O)cn(Cc3ccccc3)c12 409149050 WLBYPZGKIRMGNP-XYGWBWBKSA-N 452.579 6.801 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)c(Br)cc1O 409157549 JJXORIMFPCFBAO-APSNUPSMSA-N 499.180 5.162 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(Cl)ccc4C)o3)C2=O)cc1 409244073 XFSQONCHOCHYJW-CIAFOILYSA-N 482.945 5.592 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCC(=O)Nc1ccccc1 409247021 ATWOJPQWWUOGLZ-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409324637 VGHJPDSSFHEZED-UHFFFAOYSA-N 485.049 6.133 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409351285 VLHQEAJGCUSKLB-DEOSSOPVSA-N 493.677 5.588 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367308 RAWYUMWAXLXAAP-UHFFFAOYSA-N 485.049 5.712 0 40 JKAB COc1ccccc1CNC(=O)CN1CCCC(C)(C)COc2ccccc2Oc2ncccc2C1 643575483 JAWFHKGXMZLTDH-UHFFFAOYSA-N 489.616 5.200 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2cccc(C)c2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582987 XUKAXVAQRJTUBF-SANMLTNESA-N 478.677 5.896 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 1560407497 KZXULJHBQQHJCJ-UIAOAEIUSA-N 459.735 7.044 0 40 JKAB CC(C)(C)c1ccc(-c2noc(CSc3nc4cc(F)c(F)cc4c(=O)n3C3CC3)n2)cc1 2087188635 QHBHZDFRVHMZQM-UHFFFAOYSA-N 468.529 5.649 0 40 JKAB CSc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)[C@@H]1CCc3ccccc3[C@@H]1N2 902306 FASRXHSNBOROJZ-GQWLDOHISA-N 458.509 5.690 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2c1C 914268 MURBJRHDXYBAIZ-UHFFFAOYSA-N 466.990 5.189 0 40 JKAB Cc1cc2cc(CN(Cc3ccco3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1Cl 931568 NDPVFZCFZAGJGQ-KRWDZBQOSA-N 466.006 5.721 0 40 JKAB COc1ccc(Br)cc1[C@H]1CC(=O)Nc2c1cc(Br)c1ccccc21 1082719 AHQHLDVDEVNJHT-CQSZACIVSA-N 461.153 5.848 0 40 JKAB CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O 1309955 UWDKPANKDLVORB-NDEPHWFRSA-N 472.972 5.458 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCCO2 1333522 LQCLSJSQRUAUJH-RUZDIDTESA-N 476.598 5.356 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1C 1333738 JLPCTIDXSMQEAS-XMMPIXPASA-N 452.645 5.802 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccc(Cl)c3)cc2c1 1359636 KHBUNRFOJSIYHA-UHFFFAOYSA-N 474.944 5.370 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)s1 1365094 PEGMKCUCNPODPZ-QHCPKHFHSA-N 465.594 5.736 0 40 JKAB C[C@@H]1Cc2cc(-c3csc(NC(=O)c4ccc(Br)cc4)n3)ccc2N1C(=O)C1CC1 1366320 NKCWMBFRVYSFJM-CYBMUJFWSA-N 482.403 5.513 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl 1371368 WCDMOCYWYYZVAN-HXUWFJFHSA-N 467.013 5.317 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)Nc3ccc(F)cc3)cc2c1 1371565 ANZBJYFKSBCNOA-UHFFFAOYSA-N 457.549 5.869 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)ccc3o2)cc1Cl 1413872 PMOWDMSTHIBPDB-UHFFFAOYSA-N 497.960 5.301 0 40 JKAB Cc1cc(C)c(C)c(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 1749734 ZORGCSOVTWQRSD-UHFFFAOYSA-N 462.977 5.738 0 40 JKAB O=C(NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc(-c2cc(Cl)cc(Cl)c2)o1 1862857 IPSAQROHVVBWGZ-UHFFFAOYSA-N 479.388 6.951 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)Nc1cccc(C(F)(F)F)c1 1915350 XLJZVLJKPMWYJY-MDWZMJQESA-N 489.877 6.133 0 40 JKAB CCCCOC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 2027569 WFNHZXINFWDCFZ-HDLCADABSA-N 451.522 5.040 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)CN1C1CCCCCCC1 2154440 WXYNEUMKPQXFMQ-RPLLCQBOSA-N 476.020 5.619 0 40 JKAB biogenic CC(C)Oc1ccc(CSc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CCCC4)cc1 2194230 WIWVKVLSEWCJLT-UHFFFAOYSA-N 490.694 6.659 0 40 JKAB Nc1c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc2n1-c1ccc(Cl)c(Cl)c1 2249202 NNTCISHYWXBRRB-UHFFFAOYSA-N 496.785 6.046 0 40 JKAB Cc1cccc(C(=O)N2c3ccccc3[C@H](N(C(=O)c3cccc(C)c3)c3ccccc3)C[C@@H]2C)c1 2260780 FTPHXRVNDOYGSO-QABMSTFYSA-N 474.604 7.131 0 40 JKAB Cc1oc2cc(OC(=O)/C=C/c3ccccc3)ccc2c(=O)c1Oc1ccccc1Br 2419844 RCNPABHBMRCPIF-SDNWHVSQSA-N 477.310 6.275 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2ccccc2C(C)(C)C)cc1 2434516 GRFCLWGZVJTSSM-UHFFFAOYSA-N 472.585 5.465 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(Br)c4)c3)nc2c1 2594626 XQYTYHVXHGBEOC-AWEZNQCLSA-N 483.793 7.677 0 40 JKAB O=C1/C(=C\c2ccc(Br)cc2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 2637089 QAHLHIOZOHPJOW-NDENLUEZSA-N 472.260 6.196 0 40 JKAB CCc1ccc(C(=O)COC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3-c2ccccc2)cc1 2646837 ODQSUGJUZDJQGA-UHFFFAOYSA-N 481.577 6.060 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncnc3c2oc2ccccc23)sc2c1CCCCC2 2722804 WSPJBDVODYVOKS-AWEZNQCLSA-N 495.626 6.002 0 40 JKAB O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)c1ccc(-c2ccccc2)cc1 3231290 JEDVVMAVPCBYLX-UHFFFAOYSA-N 466.920 7.042 0 40 JKAB Cc1ccc(-c2nc(NC(=O)CSc3nnc4ccccn34)sc2-c2ccc(C)cc2)cc1 3293837 JEIVSENGVJHPTG-UHFFFAOYSA-N 471.611 5.867 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2cc3ccccc3cc2OC)c1 3359813 LLBSZVRCAJNBDF-UHFFFAOYSA-N 467.443 6.920 0 40 JKAB Cc1c(C(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)oc2ccccc12 3433526 VCWLLDFYUWYHRA-UHFFFAOYSA-N 456.420 5.634 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc(Cl)c3)o1)Nc1ccccc1-2 3772535 KRMCKRZEHNVXCP-XMMPIXPASA-N 493.032 7.628 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 4181683 UPMJHWYNGDRMFR-RYUDHWBXSA-N 471.310 6.125 0 40 JKAB Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@H]3c2ccco2)cc1 6149408 GYWQBYZDVRGHHZ-AREMUKBSSA-N 485.551 6.272 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2cc3c(C(=O)OC(C)C)c(C)oc3c3ccccc23)c1 8438966 WHGNWFMMHJIKAU-UHFFFAOYSA-N 451.544 5.877 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)cc12 8439924 JYYHHWPBMGSDEF-UHFFFAOYSA-N 467.930 5.633 0 40 JKAB Cc1cccc2c(=O)cc(CSc3ccccc3NC(=O)c3cccc(Br)c3)[nH]c12 8617314 XBZJOAOOSQBZFI-UHFFFAOYSA-N 479.399 6.144 0 40 JKAB Cc1cccc(-n2c(SCc3ccc(Cl)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)c1 8739625 JEJTYAUPKBRDRH-UHFFFAOYSA-N 483.058 6.553 0 40 JKAB Cc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)c(C)c1 8871261 HVAZNGIGZOAXGJ-OAQYLSRUSA-N 474.004 6.296 0 40 JKAB Cc1nc(-c2cccnc2)sc1-c1ccc(SCC(=O)Nc2ccc(Br)cc2)nn1 8876023 HCWXKYYTABZEIZ-UHFFFAOYSA-N 498.431 5.464 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3cc(=O)oc4ccc(C(C)C)cc34)oc3ccccc23)cc1OC 8876934 FHYDMLTZKABFHT-UHFFFAOYSA-N 483.520 6.599 0 40 JKAB biogenic COc1cccc2cc(C(=O)Nc3nc(-c4ccccc4)c(C)s3)/c(=N/c3ccccc3)oc12 9059363 SLFSXPSBSUSXRG-SGEDCAFJSA-N 467.550 6.358 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)c1 9238141 NWMVBONMJLUUHQ-YADHBBJMSA-N 476.005 5.613 0 40 JKAB COc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(=O)c4cccc(Br)c4)ccc32)cc1 9271788 DZAQSSNYPKAQAA-UHFFFAOYSA-N 478.342 6.132 0 40 JKAB biogenic Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)c(Cl)c1 9293460 QSFQZOGHCVJBDV-YADHBBJMSA-N 482.758 5.846 0 40 JKAB Clc1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2-c2ccc(Cl)cc2)cc1 9307837 GICVDRMKXOEUIW-UHFFFAOYSA-N 481.235 7.840 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)(C)C)n2-c2ccc(Cl)cc2)cc1 9308051 LTUVNUNRBMZGEN-UHFFFAOYSA-N 491.060 6.924 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(OC)cc2)cc1 9309448 MAIMOKRRXBWQQJ-FQEVSTJZSA-N 486.641 6.496 0 40 JKAB Cc1cc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C)c(C)n1Cc1ccco1 9478113 JROUVIHCQWKJKY-UHFFFAOYSA-N 470.982 5.082 0 40 JKAB COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)o2)c1 9518432 RPBBJFZEDIUOSG-UHFFFAOYSA-N 485.290 5.310 0 40 JKAB Cc1cccc(-c2nc(CC(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)cs2)c1 9703358 PIEDBRBLMWMGKW-UHFFFAOYSA-N 460.628 5.315 0 40 JKAB C[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1ccc(OCc2ccccc2)cc1 9714283 GJZNLGZYODUDBT-SFHVURJKSA-N 471.586 5.373 0 40 JKAB CCC(=O)n1nc(NCc2ccc(Cl)cc2Cl)nc1NCc1ccc(Cl)cc1Cl 9847149 PORFJAMGCRYTPW-UHFFFAOYSA-N 473.191 6.166 0 40 JKAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCC(CCc4ccc(OC)cc4)CC3)C2=O)cc1 9933891 PNKSXFWTVRTQRO-MUUNZHRXSA-N 492.660 5.631 0 40 JKAB COc1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)c(OC)cc1Cl 10315166 GHLOQJUBNHJMKG-UHFFFAOYSA-N 474.966 5.027 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccc(Cl)cc4Cl)cc3C[C@H]2C)cc1 10326466 KXBYRYHMRNWFLQ-MRXNPFEDSA-N 489.424 5.372 0 40 JKAB COc1cccc(Oc2c(C)nc(N)nc2-c2ccc(OCc3cc(C)ccc3C)cc2O)c1 11866306 VIBNBTGRCAKAEQ-UHFFFAOYSA-N 457.530 5.737 0 40 JKAB biogenic Cc1cc(OCC(=O)c2ccc(Br)cc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 11866606 QSLQMUJLVANPAC-UHFFFAOYSA-N 477.354 6.025 0 40 JKAB CCCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 12411465 BTFLTTRLLLELLS-UHFFFAOYSA-N 461.558 5.643 0 40 JKAB biogenic,in-vitro CCN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2c2ccc3c(c2)oc2ccccc23)c2ccccc21 12412025 BBDGJTCDMNUSFX-GDLZYMKVSA-N 459.505 5.878 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nc(C)c(C)n1C[C@@H]1CCCO1)c1ccccc1 12552994 AGHBHUWBUQEVDR-URXFXBBRSA-N 465.619 5.468 0 40 JKAB COc1cc(Br)c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)cc1OC 12608957 LLSWNBHGJJEMOI-UHFFFAOYSA-N 497.418 5.710 0 40 JKAB COc1cccc(/C=C(/C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2)c1 12623829 DVMKGSPQIHQGDC-DEDYPNTBSA-N 456.325 5.725 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 12645543 LOIJSHGGUJVFIS-UHFFFAOYSA-N 490.943 5.152 0 40 JKAB COc1ccc(-c2nnc(SCc3cc(=O)oc4c(C)c(C)ccc34)n2C[C@@H]2CCCO2)cc1 12778642 FHOKYFMWTWOKBB-NRFANRHFSA-N 477.586 5.148 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1 12856881 CMILLJYOTYTFDT-UHFFFAOYSA-N 470.013 5.532 0 40 JKAB COc1ccc([C@@H]2CCCN2C(=O)COc2c(C)cc(Br)cc2Cl)cc1OC 12873941 ACUCJBMTHHXGLR-KRWDZBQOSA-N 468.775 5.171 0 40 JKAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)NCCc4c[nH]c5ccccc45)ccc3c2=O)cc1 12898827 RTUIRLGPLQHWLV-UHFFFAOYSA-N 498.535 5.121 0 40 JKAB biogenic COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Sc2ccccc2)cc1NC(C)=O 12901008 REBJRCWBKJTXRE-UHFFFAOYSA-N 462.980 5.259 0 40 JKAB CCOc1cc(/C=C/C(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)cc(Cl)c1OC 13056959 NYVJTYGVDMUXMO-YIXHJXPBSA-N 454.881 5.736 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 13076322 JGZFXHQMJUTOQG-VWLOTQADSA-N 495.579 5.356 0 40 JKAB CCOCCCN[C@H](C(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC)c1ccccc1 13129751 GUASAOCNUGUWCQ-QHCPKHFHSA-N 466.603 5.288 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)CSc1nnc(C)s1 13137449 UMATUGNVOTZHOW-UHFFFAOYSA-N 488.443 5.789 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(Cc2cccs2)n1C)c1ccccc1 13163853 YMGARVPMEIVBII-JOCHJYFZSA-N 464.616 5.257 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1 13498058 FLESDJAVGNWJFC-SANMLTNESA-N 462.615 5.441 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500815 JLUNTAPDHHDZIV-SANMLTNESA-N 486.664 5.820 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)Nc3cccc(Cl)c3)cnc2n1Cc1cccc(Cl)c1 13509821 YLWAUOLNOWWSCE-UHFFFAOYSA-N 482.415 7.081 0 40 JKAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)Nc1ccc(Br)cc1F 13735684 NCEZLNUGEAVJAS-UHFFFAOYSA-N 468.278 5.379 0 40 JKAB COc1ccc(CN(C(=O)c2sc3cc(Cl)ccc3c2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 13811267 FLFOQWGGRUAZQB-OAHLLOKOSA-N 484.426 5.046 0 40 JKAB O=C(NCCc1c[nH]c2ccccc12)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12 13959812 IZIDEOMFJKAYPJ-UHFFFAOYSA-N 499.496 6.022 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 14272530 FEUOCXBIFSEULS-UHFFFAOYSA-N 469.368 7.360 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(-c2cc3ccccc3oc2=O)ccc1C 14273980 USIGRYAJONJMFX-UHFFFAOYSA-N 494.572 6.057 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1c(Cl)cc(Cl)cc1Cl 14274483 KWCNMQLLKVFXIB-UHFFFAOYSA-N 482.614 5.853 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1 14275439 WXITUQFBEYRABW-NTEUORMPSA-N 475.017 6.533 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cccc(-c2cc3ccccc3oc2=O)c1 14278299 LSCZJWDDLDDDHA-UHFFFAOYSA-N 476.463 6.660 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccccc3)no2)cc1 15184736 NKPWQIQCGAIOCS-UHFFFAOYSA-N 469.570 5.599 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1cc(Br)ccc1Cl 16431213 QUIMSFSBBFQFJJ-UHFFFAOYSA-N 461.193 5.492 0 40 JKAB O=C(Cc1cccc2ccccc12)NC[C@H]1CCC[C@H](CNC(=O)Cc2cccc3ccccc23)C1 16526285 VQRKIUHDGCXSTQ-ZEQRLZLVSA-N 478.636 5.817 0 40 JKAB COc1cccc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)c1OCc1ccc(Cl)cc1Cl 16576209 GIICRQZRTRDAJJ-IHAPDJFTSA-N 474.472 7.276 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)c3)nc2c1 16611033 KBVLOGFSAUBLCJ-MRXNPFEDSA-N 478.017 6.717 0 40 JKAB CCOc1ccc([C@]2(O)c3ccccc3-c3ccccc3[C@]2(O)c2ccc(OCC)cc2)cc1 17287979 BWBGCCNQWGQCPW-RNPORBBMSA-N 452.550 5.636 0 40 JKAB Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)[nH]c(=O)c1Cc1ccccc1Cl 18191182 AZPZBNMGDYUUGN-UHFFFAOYSA-N 468.793 5.360 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 19856135 JUFNAHRXVYNYPP-UHFFFAOYSA-N 491.440 6.259 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1CN1CCN(c2ccccc2)CC1 20266100 LCIUPDVMIPUOFS-LGUFXXKBSA-N 485.609 5.082 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3)nc2c1 20314087 OPMKRDPMYYSLGD-OAHLLOKOSA-N 463.990 6.789 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4cccc5ccccc45)cc3)nc2c1 20342438 VGNUWPDBBCPDIF-LJQANCHMSA-N 450.538 7.179 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2C)cc1 20461512 LTWYWAODRITMDB-HXUWFJFHSA-N 482.602 5.136 0 40 JKAB O=C(NCc1ccccc1)N1CCC2(CC1)N=C(SCc1ccccc1)C(c1ccccc1)=N2 20578495 ILXDSRUYNTXBSB-UHFFFAOYSA-N 468.626 5.523 0 40 JKAB CCCCOc1ccc([C@H]2C(C(=O)OCC)=C(CCC)Nc3nc4ccccc4n32)cc1OCC 20672349 SNXWINBYRKRFHR-SANMLTNESA-N 477.605 6.246 0 40 JKAB CCCCOc1cccc([C@@H]2C(C(=O)OCC)=C(c3ccccc3)Nc3nc4ccccc4n32)c1 20672424 NWOFOYAVJAGHPV-HHHXNRCGSA-N 467.569 6.205 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCC(c2nc3ccccc3o2)CC1 20722884 JXGRCUPHFXRAAH-HXUWFJFHSA-N 454.324 5.077 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)c(C)c1 20766378 LOWQKSDRXHTIIV-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNC23CC4CC(CC(C4)C2)C3)c(Cl)c1 22073822 CAEJUACRNJQSQN-UHFFFAOYSA-N 495.288 7.393 0 40 JKAB CCOc1cc(CNC(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccc(F)cc1 22076272 KREINFMXPTZQJD-UHFFFAOYSA-N 466.435 6.870 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc4c(c3)OCCO4)o2)cc1Cl 22536930 FUYWFERDFGSDBJ-RMKNXTFCSA-N 454.935 5.206 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(Cl)c2Cl)cc(-c2nc3ccccc3o2)c1O 22708004 TTZGFBYQXVVUFA-UHFFFAOYSA-N 472.353 5.942 0 40 JKAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC(c2nc3ccccc3s2)CC1 23989362 SYAFMYISORWURF-GDLZYMKVSA-N 496.636 5.123 0 40 JKAB COc1ccc(-c2nnc(CSc3nnc(Cc4cccs4)n3CCc3ccccc3)o2)cc1 23989475 FIJUSUPPLGDMGR-UHFFFAOYSA-N 489.626 5.524 0 40 JKAB Cc1nc(CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)c(C(F)(F)F)c2)no1 24829751 GWHUZSHGGBCWRX-UHFFFAOYSA-N 486.306 6.244 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c2ccccc2S1 24876201 UDFVTXOFEJFCFF-IAGOWNOFSA-N 485.654 5.039 0 40 JKAB CCOc1c(Cl)cc(C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1Cl 27662872 BIWSTXUDYMPNPK-IBGZPJMESA-N 492.424 5.375 0 40 JKAB Cc1cc(-c2ccc(NC(=O)[C@@H]3C[C@@H]3CCC(C)C)c(C)c2)ccc1NC(=O)[C@H]1C[C@@H]1CCC(C)C 28632157 OURJVHFOIBGXMC-LAJGZZDBSA-N 488.716 7.992 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2CCc2ccccc2)cc1 32593846 KJLFMXBCFAEPTM-LJAQVGFWSA-N 479.624 6.362 0 40 JKAB Cc1cccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3n2)c1 33087729 HHWAMOJQWUCXON-UHFFFAOYSA-N 483.659 5.003 0 40 JKAB Cc1ccc(-c2cc(N3CCOCC3)c3cc(NC(=O)Nc4ccc5c(c4)OCCO5)ccc3n2)cc1 33292797 BRZUVWHBGQJZDP-UHFFFAOYSA-N 496.567 5.462 0 40 JKAB O=C(Oc1cc(-c2cccc(C(F)(F)F)c2)c2oc(=O)sc2c1)c1ccc(Cl)cc1 33574144 HQAVTURXDAYGPS-UHFFFAOYSA-N 450.821 6.413 0 40 JKAB Cc1ccc(F)c(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccc(Cl)cc2)c1 34745548 DKMDBQYNVVBMSP-UHFFFAOYSA-N 480.996 5.749 0 40 JKAB CCCC/N=C1\S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1CCCC 35041960 UIMJETTVTVGHGO-ACWMPWAISA-N 457.039 6.792 0 40 JKAB O=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3Cl)c(=O)c21)Nc1cccc(Cl)c1 35399896 WOOANAUUQABRQZ-UHFFFAOYSA-N 495.341 5.484 0 40 JKAB CCCc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(C)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 35848069 AINFAIUKXTUSAE-QXPIXXMASA-N 490.603 5.510 0 40 JKAB O=C(CCn1ccc2ccc(Br)cc21)N1CCC(c2noc3cc(F)ccc23)CC1 36357751 WWKWZWQKUSXNHV-UHFFFAOYSA-N 470.342 5.480 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCCN1C(=O)c2cccc3cccc(c23)C1=O 36644144 AKNFJMLMAGQROP-UHFFFAOYSA-N 490.559 5.836 0 40 JKAB Cc1noc(-c2ccc(Cl)cc2)c1C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 41097858 UHFIOLMIHFDCKC-UHFFFAOYSA-N 477.398 6.353 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)N3CCc4ccccc43)n2-c2cccc(Cl)c2)cc1 44087304 JZGFRCXNQJLPGX-UHFFFAOYSA-N 460.002 6.183 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1)N1CCCC1 44087644 KGWQDXYBORTIMU-UHFFFAOYSA-N 476.827 5.670 0 40 JKAB CCOc1ccc(CCCNC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1OC 44841489 JATFWKIJTRIGNU-UHFFFAOYSA-N 465.615 5.628 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl 44843693 ZKAFKZUIGQNOOQ-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 44949941 SYYAXJVBIQIGSM-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB C/C=C\Cn1c(-c2ccc(OC(=O)c3ccccc3)cc2)cs/c1=N/S(=O)(=O)c1cccs1 54138373 NWGHOZHLPLAXDQ-LIXSHUESSA-N 496.635 5.363 0 40 JKAB CCOC(=O)CN1[C@@H](c2ccc(Cl)cc2)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 56934298 IXUMUCLOPJMZLS-ZEQRLZLVSA-N 485.809 6.181 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 57315968 SRKMTQVQTOEAQW-NTCAYCPXSA-N 499.979 6.935 0 40 JKAB O=C(Nc1cccc(-c2ccc3ccccc3c2)n1)c1sccc1S(=O)(=O)N1CCCC1 58355577 YNTJIGLNGSNIDL-UHFFFAOYSA-N 463.584 5.000 0 40 JKAB COc1cc(C(=O)Nc2cc(C)nn2Cc2ccccc2)cc(OC)c1OCc1ccccc1 58643513 ZRBHEXOKDWMVAG-UHFFFAOYSA-N 457.530 5.088 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc5nsnc5c4)cc(C)c3O)nc2c1 59294134 ANCWBHFONQZLMI-UHFFFAOYSA-N 489.582 5.203 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2OC)cc1 67216366 JKIFKLNPPRYIBK-UHFFFAOYSA-N 479.627 5.529 0 40 JKAB CCCCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 72328670 FSSXQGKPLNQBEY-UHFFFAOYSA-N 452.986 5.180 0 40 JKAB Cc1cccc(-n2nnnc2SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1C 73667003 DOHQNZQCJDOSLF-UHFFFAOYSA-N 452.624 5.555 0 40 JKAB Cc1cccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)N=C2SCc2ccc(F)cc2)c1C 96905128 CCYJIEBTIRZEJO-HMAPJEAMSA-N 450.966 6.773 0 40 JKAB COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23c2ccccc2)cc1 102704677 DYWADYLSDWXVEG-VWYPKUQYSA-N 476.532 5.068 0 40 JKAB CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102749392 DIDRDADLVCXBRP-UODIDJSMSA-N 490.531 5.064 0 40 JKAB C[C@@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SC[C@H](O)c1ccccc1 102891163 MZFWZNQBKZTBII-HWGAHAAKSA-N 467.610 5.819 0 40 JKAB CCc1c(C)sc2ncn3nc(CC45C[C@@H]6C[C@@H](C4)CC(c4c(C)noc4C)(C6)C5)nc3c12 103149179 PXDKUTPUJPBJSC-NNKNXWDPSA-N 461.635 5.895 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1C 108989461 WBNSYNRXLAXSOZ-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB Cc1cccc2c(C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)cc(-c3ccc(Cl)cc3)nc12 138994115 ASZMGVDAXWOGLQ-UHFFFAOYSA-N 485.971 5.588 0 40 JKAB O=C1S/C(=C/c2ccc(Br)cc2)C(=O)N1Cc1ccccc1Br 214972426 JDESFUOQGZROAN-OQLLNIDSSA-N 453.155 5.448 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 222565220 XURYSDUDGOFFPG-AUSIDOKSSA-N 461.071 5.338 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 222700327 SYSUKLFLTIRTRA-OAQYLSRUSA-N 493.431 5.029 0 40 JKAB C[C@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2 222721873 UFLYWVYYQWCGBI-QFIPXVFZSA-N 470.613 5.404 0 40 JKAB C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222850607 XHHYYQSKKPGCBX-GOSISDBHSA-N 471.384 5.106 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cccc(C)c1 223195677 BAKFLNMNRLLCCG-RTBURBONSA-N 491.495 5.323 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1 223203918 DJTFYGNBFPONQU-HOTGVXAUSA-N 497.886 5.527 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 223258297 SFYULXDLCVVLOV-NDEPHWFRSA-N 480.608 5.303 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 223359250 GMCXXSCZPLRNIY-FQEVSTJZSA-N 453.385 5.397 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 223485541 BXOCUGREYKLUQU-QFQXNSOFSA-N 463.021 5.437 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 223546796 PCEOGRWOIQDKKM-AMGIVPHBSA-N 477.048 5.827 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)o1 223554993 DQGBXAMOJWGITP-BJKOFHAPSA-N 460.990 5.871 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc2c3c(cccc13)CC2)S(=O)(=O)c1ccc(C)cc1 223559207 UEOWHFGOBFCZMB-UHFFFAOYSA-N 484.621 5.643 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223773791 PQDXLCNSAOHLEH-PKTZIBPZSA-N 461.978 5.106 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223773865 PQDXLCNSAOHLEH-DHIUTWEWSA-N 461.978 5.106 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223814803 OIQWHHVRPUKVFA-HXUWFJFHSA-N 473.082 5.666 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1C1CCCC1 223892701 HQEMSHAXFIJSID-IZZNHLLZSA-N 459.663 5.858 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1C 224282213 ANZDMTXJNJLHLV-LOSJGSFVSA-N 494.447 7.442 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224319624 HVCZIVMGYZXTQG-SANMLTNESA-N 493.047 5.582 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1CSc1ccc(C)cc1 224338077 PIPHZVHDHKYYET-UHFFFAOYSA-N 465.924 7.220 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 224452406 DQUYCFXELBEYGL-ZEQRLZLVSA-N 473.529 5.444 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)cc2)cc1COc1ccccc1C(C)(C)C 224508147 BGYIKLRKXHBTTD-UHFFFAOYSA-N 461.602 5.943 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1COc1ccc(-c2ccccc2)cc1 224555333 YLCDLJBATIXABK-UHFFFAOYSA-N 475.947 7.376 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1COc1ccc(-c2ccccc2)cc1 224560639 RRDRTBCLZJQTDO-DEOSSOPVSA-N 479.620 7.082 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 224736785 LJMGNUUQTZRKFD-HSZRJFAPSA-N 461.071 5.461 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 224809845 FBDSTDLROFGUGV-OAQYLSRUSA-N 453.385 5.255 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 224820493 FROAQUIDPJJOHS-GOSISDBHSA-N 477.045 5.579 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 224838682 AYPZHLQAWCZUOU-JOCHJYFZSA-N 499.479 5.945 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 224845800 YOVYJEILEUHDRF-GOSISDBHSA-N 460.590 5.064 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224866913 HRYHNZFBKVLAHP-GDLZYMKVSA-N 498.667 5.690 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 224928002 JPXCMNXOMJSVIB-UHFFFAOYSA-N 466.537 7.551 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224994724 SHMHXCUDYDJWDM-NRFANRHFSA-N 471.041 5.408 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1C 225128108 ZYWNDIQBJZISIS-RUZDIDTESA-N 450.623 5.247 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)N[C@H](C)CC)cc1OCC 225200379 PCVJNFZSDQRZNL-WOJBJXKFSA-N 489.056 5.402 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 225301275 OCDABSWPRRERBJ-QZTJIDSGSA-N 495.447 5.493 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 225336421 OHUJPJZAPMJUSQ-QZTJIDSGSA-N 481.489 5.949 0 40 JKAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Cl)c1)Nc1ccccc1 225500205 DFKRJJOZPYLLMZ-LOSJGSFVSA-N 488.016 5.137 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCSCc3ccccc3F)c2)cc1 225613041 GNWHUCALUDDVON-UHFFFAOYSA-N 494.701 6.964 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 225723393 MCXYJLWDIFPDJA-QVKFZJNVSA-N 453.385 5.397 0 40 JKAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1ccccc1Sc1ccccc1 225805605 UQDJQVSBVSCYHP-UHFFFAOYSA-N 469.488 6.478 0 40 JKAB CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]43C)[C@@H]2C1 248328630 BZXULBWGROURAF-DTVRVQMHSA-N 456.711 7.234 0 40 JKAB biogenic CC(C)C[C@H]1CN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)CC[C@H]1Nc1cccc(F)c1 257223965 DZSBIVFGOHEAIG-LAUBAEHRSA-N 473.976 5.152 0 40 JKAB O=C(C[C@H]1CN(C(=O)C2CCC(F)(F)CC2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1 257243964 IJHVJRGFVOXORB-UGKGYDQZSA-N 482.999 5.164 0 40 JKAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCn3cc(C)cn3)cc2)CC1 257271796 MZVGIPFPMRSIAH-MUUNZHRXSA-N 463.622 5.029 0 40 JKAB O=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Br)cc2)nc1CCc1ccc(F)cc1 257278250 OBMPRQFZLIWJTP-OAQYLSRUSA-N 470.342 5.203 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3cccc4ncccc34)C2)cc1NCc1ccncc1 257309885 UCUPVCRHOJDZSI-HSZRJFAPSA-N 450.586 5.645 0 40 JKAB COc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1NC(=O)c1ccc(Cl)cc1Cl 408555833 GTPUINAVLVWXGJ-UHFFFAOYSA-N 479.385 5.041 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2OCC)cc1NC(=O)c1cccc(Cl)c1 408558213 ITYJRZGIAHOHIF-UHFFFAOYSA-N 474.966 5.191 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2)cc1 408580776 DXHUPOXTVKNJDV-UHFFFAOYSA-N 498.324 5.664 0 40 JKAB CSc1cccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)c1 408597447 ZYBFAEVVCLAGGB-UHFFFAOYSA-N 450.589 5.000 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(Cl)cccc3Cl)C2)cc1Cl 408616805 BEEGQNZKYHAHJD-CYBMUJFWSA-N 491.824 5.085 0 40 JKAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(Cl)cc1Cl 408640408 AXOKKBYQXIMOMK-GJZGRUSLSA-N 493.774 5.062 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408703474 GCKUTJJQQLUUPH-QHCPKHFHSA-N 490.934 6.385 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 408926135 PDKWGRCEXPVHLL-UHFFFAOYSA-N 468.644 5.309 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1c(C)cc(C)cc1C)S(=O)(=O)c1ccccc1 409109684 JHYOZXCTMLVCGG-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB CCc1ccccc1NCc1cc(Br)c(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1 409112202 KSZFBQZDCRSGHN-UHFFFAOYSA-N 490.419 5.708 0 40 JKAB CCc1cccc(CC)c1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409141858 JGWNRXPUADHFHB-IBGZPJMESA-N 466.603 5.397 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4C)C3=O)o2)cc1 409159534 QZKOYBLBBYHJHC-LPYMAVHISA-N 460.511 5.133 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc(Cl)c1O 409165215 UWTGUQQCPHFYNK-SXGWCWSVSA-N 468.756 5.443 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c2ccccc12 409169637 QMGLPCDFPPFJQB-UDWIEESQSA-N 497.370 5.286 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1OC 409181337 BMAVCDPCPGYUOU-MTJSOVHGSA-N 488.993 5.511 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(Cl)cc1 409270801 RGEQNUXNSNPKFS-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)c(C)c1 409356029 GESLSPZNNAXNLC-UHFFFAOYSA-N 471.380 5.338 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)cc1Cl 409380800 IIPPMMKHMJNXCT-UHFFFAOYSA-N 450.951 5.333 0 40 JKAB CC(=O)N1CCCCCCCCN(C(=O)c2cccc(OCCN3CCCC3)c2)Cc2ccccc21 643553261 GPYMJIOQLWYMPG-UHFFFAOYSA-N 491.676 5.511 0 40 JKAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)Cc3cccc(C)c3)C[C@H]2Oc2ccccc2C1=O 643582042 JJPNPCNUXUVFRI-VSGBNLITSA-N 492.660 5.029 0 40 JKAB CCCN1CCCCCCCN(C(=O)C2CCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584678 UITOQQQMOYCALV-RSXGOPAZSA-N 454.655 5.822 0 40 JKAB COc1ccccc1CN1CC[C@H]2CC(=O)Nc3cc(-c4ccccc4)ccc3OCC[C@H]2C1 1534646215 DTPCFJWPPWCHOJ-ZEQRLZLVSA-N 456.586 5.612 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1-c1ccc(C)cc1 632278 NDONVFMGEKGHQQ-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCCCC1 714896 ZALCLGVEPQGHAO-NVXWUHKLSA-N 461.315 5.866 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)N(c1ccccc1)c1ccccc1 915275 FITBAIKFFSKZEA-UHFFFAOYSA-N 491.620 6.040 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cccc(OC)c3)n2)cc1 920511 NFYGJVIBSZZDOD-UHFFFAOYSA-N 463.481 5.301 0 40 JKAB C[C@H]1CN(C(=O)c2c(NC(=O)c3ccccc3)sc3c2CC[C@@H](C(C)(C)C)C3)C[C@H](C)O1 1017513 PHTFAQKLTQLKNF-JENIJYKNSA-N 454.636 5.401 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1cc2ccccc2cc1NC(=O)Nc1ccc(Cl)cc1 1027684 SQUYLPFLGZBJHJ-UHFFFAOYSA-N 465.340 7.435 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)Cc3cc(OCC)c(OCC)cc3[C@@H]2c2ccccc2)cc1 1321387 CYHFRTNOMZSQPN-MHZLTWQESA-N 459.542 5.339 0 40 JKAB biogenic COc1ccc2cc(CN(Cc3ccccc3OC)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 1327608 MAICKTXWVWENOH-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB Cc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(Cl)cc1 1332121 VIJYEOXVHHSTPA-DEOSSOPVSA-N 474.923 5.604 0 40 JKAB Cc1ccc(C(=O)[C@@H]2CN(C)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)c2ccc(C)cc2)cc1 1402580 INDKDCSHSMWSOF-PZUNEJSGSA-N 466.408 6.595 0 40 JKAB O=C(CSc1nc2ccccc2s1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 2060893 JBFDVHIPOLZSCA-UHFFFAOYSA-N 474.554 7.237 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCCC3)N1c2ccccc2Sc2ccccc21 2074153 JEHPZPUFWPFAAA-UHFFFAOYSA-N 461.637 6.492 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(C)cc1 2093841 PXLRRWCSCPGQMG-UHFFFAOYSA-N 459.973 7.640 0 40 JKAB O=C(Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1Cl 2148024 HCQTVDWBWWOTTI-UHFFFAOYSA-N 467.399 5.207 0 40 JKAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)cc(CC)c12 2152039 UPTSBXZTLZQDGV-HXUWFJFHSA-N 451.519 5.054 0 40 JKAB biogenic Nc1c(S(=O)(=O)c2ccc(F)cc2)c2nc3ccccc3nc2n1CCC1=CCCCC1 2256210 QXNLPEMDIKFFEV-UHFFFAOYSA-N 450.539 5.029 0 40 JKAB Cc1cccc(OP(=O)(Nc2ccccc2Br)Oc2cccc(C)c2C)c1C 2290948 JIZMPZHWLWXTGA-UHFFFAOYSA-N 460.308 7.361 0 40 JKAB CCc1cc2c(=O)c(Oc3ccccc3)c(C)oc2cc1OC(=O)CNC(=O)OCc1ccccc1 2330007 XRRDKXHUCAZYHA-UHFFFAOYSA-N 487.508 5.288 0 40 JKAB CC(C)O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(Br)cc1 2392173 BFUGIKPFCZKNLO-QABMSTFYSA-N 487.378 6.654 0 40 JKAB O=c1c(-c2ccc(Br)cc2)coc2cc(OCc3c(F)cccc3Cl)ccc12 2437550 OSAQCLTUEFRAQE-UHFFFAOYSA-N 459.698 6.594 0 40 JKAB biogenic Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1 2446537 FQJJGRRWZDYKJT-UHFFFAOYSA-N 482.959 6.183 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)cc1 2448391 ISRWIWFBBHVLNX-UHFFFAOYSA-N 499.423 6.371 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1)N1CCCCCC1 2629172 NLPYVCASFREOPN-UHFFFAOYSA-N 485.609 5.673 0 40 JKAB COc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)c1 2666335 OQTMUWKOSSQVQG-UHFFFAOYSA-N 474.362 5.971 0 40 JKAB biogenic COc1ccc(-c2nc3c(c(SCC(=O)Nc4cc(C)cc(C)c4)n2)Cc2cccc(C)c2O3)cc1 2715917 AHGYYKNTWDMQIH-UHFFFAOYSA-N 497.620 6.505 0 40 JKAB CCN(CC)c1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1 3188400 JNOJSVFBRZSZLH-UHFFFAOYSA-N 486.666 6.450 0 40 JKAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(=O)NCc2ccccc2)c(C)c1 3278681 PSYNGAPGWAWWCZ-UHFFFAOYSA-N 492.648 6.037 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3)c1ccc(F)c(F)c1 3355740 FXBNNGCDPSJREG-UHFFFAOYSA-N 488.968 5.843 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccccc2Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 3437950 LRHHTXABGKAOPI-UHFFFAOYSA-N 498.648 6.235 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O 3443358 QXLGABDFWJAZGY-UHFFFAOYSA-N 469.610 5.186 0 40 JKAB aggregator O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1c(F)c(F)c(F)c(F)c1F 3525871 NKJDURYGHRNZPN-UHFFFAOYSA-N 478.398 5.454 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc4c(c3c2)CCCC4)cc1C 3635715 CVCDUIPWIJPQMB-UHFFFAOYSA-N 479.642 6.539 0 40 JKAB O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)N1CCCc2ccccc21 3645243 BXRFKUMTVQHGKT-UHFFFAOYSA-N 487.503 5.353 0 40 JKAB COc1cc2c(cc1NC(=O)CCCCCN1C(=O)c3ccccc3C1=O)oc1ccccc12 4289769 GRFLVVULRGFJEG-UHFFFAOYSA-N 456.498 5.390 0 40 JKAB O=C(NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1 5119217 RVBZSORYBOVWKQ-UHFFFAOYSA-N 453.607 6.638 0 40 JKAB COc1ccc2cc(CN(Cc3ccccc3OC)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 6283125 CVUQCONDYOJZFE-IBGZPJMESA-N 487.625 5.183 0 40 JKAB O=C(Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12)c1ccc(Br)cc1 8769060 QSSGWHDPCCCVRW-UHFFFAOYSA-N 454.707 6.332 0 40 JKAB biogenic Cc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nnc(-c3ccccc3)o2)c(C)c1 8826375 NGWNUOXKQTVPMN-UHFFFAOYSA-N 453.571 5.817 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)cc1 8900373 DXGWYNAVSZFCBC-HXUWFJFHSA-N 485.632 6.106 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)CC1 8901717 PMFXUYNCCKGHOP-CSKARUKUSA-N 498.410 5.964 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)sc2c1 8903259 RJIKKPPAQLFUBE-UHFFFAOYSA-N 489.380 7.072 0 40 JKAB O=C(Cc1csc(SCc2ccc(Cl)cc2Cl)n1)Nc1ccc2c(c1)OCO2 8935837 QWQQJRYDWABOAL-UHFFFAOYSA-N 453.372 5.652 0 40 JKAB COc1ccccc1C(=O)NC(Nc1nc2ccc(C)cc2s1)(C(F)(F)F)C(F)(F)F 9013967 MKJSBHXLIMMYGP-UHFFFAOYSA-N 463.403 5.276 0 40 JKAB CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 9075389 ADOJYSZLMLWXAQ-HHHXNRCGSA-N 470.598 5.870 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N3CC[C@H]4CCCC[C@@H]4C3)n2C2CCCCC2)c1 9209241 RLUVECLJYLXESO-NHCUHLMSSA-N 497.709 5.535 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N3CC[C@H]4CCCC[C@H]4C3)n2C2CCCCC2)c1 9209243 RLUVECLJYLXESO-RTWAWAEBSA-N 497.709 5.535 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc(Br)cc1)N(Cc1cccnc1)C3=O 9242696 YUBNLAHSCQKXQJ-NRFANRHFSA-N 495.760 5.658 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)c(Br)c2)cc1 9246234 SPZIWPCXDVFQHS-UHFFFAOYSA-N 467.429 5.029 0 40 JKAB Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN(C(=O)CCC(=O)O)[C@@H](c2ccccc2)C1 9301878 BLOACAWQOLXPLL-RUZDIDTESA-N 497.982 6.406 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc(F)cc2)oc2ccccc12)c1ccc(-c2ccccc2)cc1 9344277 WWLDQIDYXHJCAS-UHFFFAOYSA-N 450.469 6.744 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2[C@H](C)c2ccccc2)c1 9355587 GWEQRLFZIVRXIT-PRAQEBQASA-N 458.561 7.150 0 40 JKAB O=C(Nc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1)c1ccc(Cl)cc1Cl 9426125 JOGYSSZYGYNJIV-UHFFFAOYSA-N 475.375 7.016 0 40 JKAB O=C(Nc1cccc(Br)c1)c1cc2ccc(O)cc2o/c1=N\Nc1ccccc1 9434915 ZJKXJQAFPALSLR-ROMGYVFFSA-N 450.292 5.081 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCCCC3)cc21 9436006 AHBOROPELBHQLE-UHFFFAOYSA-N 477.001 5.417 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)N2CCCCC2)cc1 9439604 IKDSORFNKFRDKU-XMMPIXPASA-N 481.040 5.167 0 40 JKAB COc1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)cc(OC)c1 9460323 FQPPQUVWSAWXPM-UHFFFAOYSA-N 470.570 5.337 0 40 JKAB CCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Sc4ccccc4)cc3)=NN12 9461480 NTWLIQCRBOJYSY-SANMLTNESA-N 455.627 6.193 0 40 JKAB COc1ccc(-c2noc(CCC(=O)N3CCCC[C@H]3c3nc4ccccc4s3)n2)cc1OC 9463689 FQSSAZSDKPWPEW-SFHVURJKSA-N 478.574 5.050 0 40 JKAB COc1ccc(-c2cn(-c3ccc(Cl)cc3)c(SCC(=O)Nc3cccc(C)c3)n2)cc1OC 9512849 GIRGUWWGXSDSRJ-UHFFFAOYSA-N 494.016 6.249 0 40 JKAB O=C(NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9536904 PPEXQXFERCYVGI-WMZHIEFXSA-N 492.044 5.683 0 40 JKAB CCN(C(=O)Nc1ccc(C)c(Cl)c1)c1nc(-c2ccc(Br)cc2)cs1 9606908 NEEMESHQBYTHFQ-UHFFFAOYSA-N 450.789 6.593 0 40 JKAB CCOC(=O)c1cnc(SCc2ccccc2)nc1NC(=O)Nc1ccc(Cl)c(Cl)c1 9846876 QZJQRLOJKGGPFQ-UHFFFAOYSA-N 477.373 5.896 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N[C@H](c1ccc(Cl)cc1)C1CC1 9871318 SRCNIPXIOHHUSW-QHCPKHFHSA-N 476.005 5.342 0 40 JKAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)c1ccc(F)cc1 9946407 LHQGXQUXALVSTH-UHFFFAOYSA-N 478.515 5.386 0 40 JKAB CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 10329377 VBCQIHRZIYXOKG-UHFFFAOYSA-N 477.413 5.928 0 40 JKAB CCOC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3c2=O)cc1 11866260 MQYGATOTQAYOED-UHFFFAOYSA-N 499.346 6.956 0 40 JKAB biogenic O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)C(c1ccccc1)c1ccccc1 12311757 PEINQDKTYWQAAA-UHFFFAOYSA-N 483.033 5.675 0 40 JKAB Brc1ccc(-c2csc(N3CCn4c5c(c6ccccc64)CCC[C@H]53)n2)cc1 12360271 XOOIUCBXGNXLOL-OAQYLSRUSA-N 450.405 6.425 0 40 JKAB Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 12477955 RICUGURXNFMROZ-RUZDIDTESA-N 499.080 5.205 0 40 JKAB CCc1noc([C@H](C)Sc2nnc(COc3ccc(OC)cc3)n2-c2ccc(C)c(Cl)c2)n1 12521507 CCWDESAUBCGOHR-HNNXBMFYSA-N 485.997 5.615 0 40 JKAB COc1ccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1OC 12551798 YOSUIWVPBDSSHA-UHFFFAOYSA-N 455.535 5.799 0 40 JKAB O=C1N(Cc2ccccc2)c2ccccc2[C@@]12Oc1ccccc1[C@@H]1CC(c3cccs3)=NN12 12555807 RFBQLVBHOFFGNV-RBJSKKJNSA-N 463.562 5.691 0 40 JKAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CC(c1ccccc1)c1ccccc1 12817245 FJUYBNNFGZYVBM-UHFFFAOYSA-N 459.977 5.537 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)cc1C 12820158 QMUBRTMAILLNKO-XMMPIXPASA-N 494.643 5.494 0 40 JKAB Cc1csc(N(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c2ccccc2)n1 12983851 WBYIEOWTOIZOEA-UHFFFAOYSA-N 467.645 5.487 0 40 JKAB C[C@H](OC(=O)c1nn([C@@H](C)C(=O)c2ccc(Cl)cc2)c2ccccc12)C(=O)c1ccc(Cl)cc1 13015895 XGNVABJKYLYYNU-HOTGVXAUSA-N 495.362 6.215 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)COc1ccc(CCO)cc1-n1nc2ccccc2n1 13022829 STFHVUZIAOYGGM-UHFFFAOYSA-N 472.589 5.220 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C(C)(C)C)C4)cc1 13065345 FODKAEUGQUJCFF-GOSISDBHSA-N 493.698 6.653 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 13072271 FUUAESQEUFWTOB-UHFFFAOYSA-N 494.457 5.541 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)cc(Cl)c1 13148925 BUGNZBDWOZPAFE-UHFFFAOYSA-N 499.341 6.995 0 40 JKAB O=C([C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1ccccc1)N1CCCC1 13165326 HVIBLBHBSGEICB-QFIPXVFZSA-N 467.038 6.169 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)Cc1cccs1 13498066 CAEBPONEBIDAOT-SANMLTNESA-N 464.606 5.301 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 13500674 QJYLVGLAHQJXDL-VWLOTQADSA-N 494.684 5.590 0 40 JKAB CCCC[C@@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)[C@H]2ON1c1ccccc1 13513367 VEZFHJVGNZZXTO-HVVFZDMJSA-N 450.579 5.370 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)n2nc(SC)nc2N3)cc1OC 13555381 CJZJNMSCHMVOJD-DHIUTWEWSA-N 490.610 5.639 0 40 JKAB CCc1cccc(C)c1N1C(=O)C[C@H](Sc2ccc(NC(=O)Cc3ccccc3)cc2)C1=O 13579208 RSTDUACLYBJFTJ-QHCPKHFHSA-N 458.583 5.163 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1c2ccccc2Sc2ccccc21 13717138 YGQNFJDGEHNAOB-UHFFFAOYSA-N 465.600 5.696 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 13842430 BFEYIXPKKDSWIY-UHFFFAOYSA-N 465.406 5.555 0 40 JKAB Cc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccccc2Cl)cc1 13942964 KRRRZFMMYHZCJM-JLHYYAGUSA-N 498.751 6.123 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2Cl)c1 14154515 RVYRIYYCTQCRQF-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)cc3O)oc2c1 14270152 PHXLLAHSZLYLEL-UHFFFAOYSA-N 461.543 5.423 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(N4CCCC[C@@H]4C)cc3)o2)cc1Cl 14271900 KTBLJXZZQIWQDR-KRWDZBQOSA-N 468.022 6.414 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=O)COc4ccc(Br)cc4)ccc3o2)c1 14272536 IRHCILRBFYSRON-UHFFFAOYSA-N 451.320 5.892 0 40 JKAB COc1c(C(=O)Nc2cccc(Cl)c2N2CCCC2)cc2ccccc2c1Br 14273142 BDKFGCRVYJGNBH-UHFFFAOYSA-N 459.771 6.117 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(OCc4ccccc4)cc3)c2C(N)=O)C1 14273318 KVZRHYKJJNMILF-IBGZPJMESA-N 462.615 5.829 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1cccc2c(Cl)cccc12 14274611 HQBMVEPPPQQHOQ-UHFFFAOYSA-N 492.387 7.082 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 14276064 BXUSQZFRPJHRPL-UHFFFAOYSA-N 475.614 5.680 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)c1C 14405608 QGTWJMUXCJCMCU-UHFFFAOYSA-N 469.383 5.567 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cc3Cl)cccc2c1=O 15043503 YAQTUUVNXZXTJB-HNNXBMFYSA-N 496.346 6.259 0 40 JKAB Nc1nc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nc2sc3c(c12)CCCC3 15278084 MWRYVIIQTQWMIC-UHFFFAOYSA-N 473.838 5.843 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)c(S(=O)(=O)Nc3ccccc3Cl)c2)cc1C 15913309 HZNFSEUKPFBCCP-UHFFFAOYSA-N 498.048 6.000 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)c(Cl)cc12 16042813 XMDIAJCOOMYYMM-RNODOKPDSA-N 451.947 5.244 0 40 JKAB biogenic COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccccc1N1CCCCC1 16194454 BBRFYJGFAUEVFT-MDZDMXLPSA-N 494.227 5.862 0 40 JKAB Cn1c(COc2ccc(C3CCCCC3)cc2)nn(CN2CCC(c3ccccc3)CC2)c1=S 16363599 VTLWJQXESDZQFS-UHFFFAOYSA-N 476.690 6.415 0 40 JKAB COc1ccc([C@H](CNC(=O)CSc2cc(C)nc(C(C)C)n2)c2c[nH]c3ccccc23)cc1 16454704 MCSJULOAZLMWNH-QFIPXVFZSA-N 474.630 5.439 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(OCc3ccccc3)cc2)N1C[C@@H]1CCCO1 16752415 KKZRHXVAVNOWMH-BKMJKUGQSA-N 467.521 5.096 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(Br)c1)c1ccc(F)cc1 17252679 JFOVGGHTDGTCIL-UHFFFAOYSA-N 473.327 5.076 0 40 JKAB COc1ccc(OC)c(C2N(Cc3ccccc3N(C)C)CCCN2Cc2ccccc2N(C)C)c1 19326507 HEHDBXAFHFQYOT-UHFFFAOYSA-N 488.676 5.243 0 40 JKAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1 19898786 ZHPCZVJPNYPABP-HXUWFJFHSA-N 498.764 5.099 0 40 JKAB Cc1ccc(F)cc1NC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 20012187 FAFFHKMHKVIPLV-UHFFFAOYSA-N 499.366 5.410 0 40 JKAB CCn1c(SCC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)nnc1-c1cccs1 20214231 URGVORBJDVDRRY-UHFFFAOYSA-N 498.655 5.581 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)cc3n2)cc1 20609976 FGZFOAZYAZPMGI-UHFFFAOYSA-N 463.324 6.548 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1 20610682 WRAOJGCEPAJMSX-HNNXBMFYSA-N 469.372 6.257 0 40 JKAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)oc2c1 20867843 OOBPHRSQCPIHSG-UHFFFAOYSA-N 486.911 6.314 0 40 JKAB CCc1ccc(CCOc2ccc(C[C@@H]3SC(=O)N(CCc4ccc(CC)cn4)C3=O)cc2)nc1 22059143 UICSFXCWECATJX-SANMLTNESA-N 489.641 5.072 0 40 JKAB in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2cccc(Cl)c2C)cc1 22277812 ICCDESKSTQEISR-UHFFFAOYSA-N 479.001 5.944 0 40 JKAB CCOc1cc(/C=C/C(=O)Nc2nc(C)c(-c3nccn3C(F)F)s2)cc(Cl)c1OC 22472658 WXOVEGLNSKZGTO-AATRIKPKSA-N 468.913 5.423 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2s1 22534543 HLKYUMIHYMQWML-UHFFFAOYSA-N 452.761 5.703 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cccc(C)c2OC)cc1 22708049 SYQSUBKFLPNASP-UHFFFAOYSA-N 472.368 6.334 0 40 JKAB CCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 22739029 RQJIOASEOZAEFP-ACCUITESSA-N 482.005 6.173 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@]2(O)C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3=O 25553520 OKQBGCWEEWTXQS-ICKMBOESSA-N 470.694 6.420 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(C(F)(F)F)c1)c1ccccc1Cl 25982452 ZUUNYTPNUJIPRO-QHCPKHFHSA-N 499.920 5.498 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1C(=O)N1CCCCC1 26116713 RPPFNXLGSDTFMC-UHFFFAOYSA-N 482.627 5.628 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2ccccc2-c2ncc(-c3ccc(C)cc3)o2)CC1 26456265 JGNZBUOIDMOTIA-UHFFFAOYSA-N 453.542 5.288 0 40 JKAB CCc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(C)cc2)cc1 27525197 JIOJBBJUEVGYHY-UHFFFAOYSA-N 458.587 5.448 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl 30752024 KACCKXQXXVHLRJ-UHFFFAOYSA-N 461.008 5.814 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=N/[N+]2=C2/NC(=O)S/C2=C\c2ccc(O)cc2)cc1 32594625 QGYIGNAFTUNEEI-QHCPKHFHSA-O 456.547 5.158 0 40 JKAB Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)c1ccc(Br)o1 32609857 VEZZNOUHIWUNFG-UHFFFAOYSA-N 458.234 5.163 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3C)cc(C)c2c1 33087766 DTXQEIGJQLNAQL-UHFFFAOYSA-N 492.066 5.266 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2cc(C)ccc2C)cc1OCc1ccccc1 33488865 RXYLRTNFVMTIFE-UHFFFAOYSA-N 454.364 6.296 0 40 JKAB CCOc1cc(/C=C2/SC(=S)N=C2O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 33503015 LHRKMYZJFUUQMW-RQZCQDPDSA-N 482.505 5.451 0 40 JKAB CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)CCC(=O)O)[C@@H]3c2ccc(OCC)cc2)cc1 33851770 XQWUBUDZIHUSKO-XESXZKEESA-N 476.573 5.472 0 40 JKAB COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@]3(c3ccccc3)C2=O)c1 33897906 SOTFIHHJHUBBKJ-DURBRWELSA-N 476.532 5.068 0 40 JKAB COc1cc(NC(=O)c2ccco2)c(C(=O)O[C@@H](C)c2nc3ccccc3n2C(F)F)cc1OC 39975760 LVYWDWYPNWKIKE-ZDUSSCGKSA-N 485.443 5.212 0 40 JKAB O=S(=O)(CCSc1nnc(-c2ccccc2F)n1Cc1ccccc1)c1ccc(Cl)cc1 40024284 XIIFVCYKAMQVLV-UHFFFAOYSA-N 488.009 5.352 0 40 JKAB Cc1cc2nc(CSc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)cc(=O)n2o1 41089742 ODDXUAPLVFXLDA-UHFFFAOYSA-N 459.449 5.159 0 40 JKAB CCc1cc(Br)c2oc(-c3cc(Br)c(C)c(Br)c3)nc2c1 57331883 CJYVPMVPSQOFBU-UHFFFAOYSA-N 473.990 6.653 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2cccc(Cl)c2)cc1 59471892 JNHYREWUCSUEPS-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2cc3cc(OC)ccc3o2)sc2c1CC[C@H](CC)C2 67339629 WRZVMMYGPGSSBQ-SHQCLWGWSA-N 453.560 5.846 0 40 JKAB CC(C)n1ccc2c(NC(=O)Cc3nn(Cc4ccccc4)c(=O)c4ccccc34)cccc21 71288458 QTXCXGNUZUMORP-UHFFFAOYSA-N 450.542 5.162 0 40 JKAB O=C(COc1cccc(OCc2ccccc2)c1)Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1 72230090 HDCFWRZSYBPAKK-NDEPHWFRSA-N 473.956 6.018 0 40 JKAB CCOP(=O)(OCC)[C@@](Cc1ccccc1)(NC(=O)OCc1ccccc1)C(F)(F)F 91252834 YVWBGWHETQTCBG-HXUWFJFHSA-N 459.401 5.680 0 40 JKAB COc1ccc2nc(Cl)c([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)CCCC(=O)O)cc2c1 95532161 PMXSOCRINXVPJJ-QFIPXVFZSA-N 465.937 5.138 0 40 JKAB Cc1nc(-c2cccs2)sc1CNC(=O)[C@@H]1CCCN(c2ccc(-c3cccs3)nn2)C1 96342640 LGEFQMKRZHIOGB-MRXNPFEDSA-N 481.672 5.231 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)c1ccccc1 100633184 IUIQRGPGPXBRHV-AXMKBWGCSA-N 450.648 6.098 0 40 JKAB O=c1[nH]c2c(s1)[C@H](c1ccc(-c3cc(Cl)ccc3Cl)o1)[C@H]1[C@@H]3CC[C@H](C3)[C@H]1S2 100879273 BTCQDSXCVJQHHZ-MMRBMWSPSA-N 450.412 6.656 0 40 JKAB COc1ccc(C(=O)N2C(=S)N(c3ccccc3)[C@@]3(C)C[C@H]2c2cccc(OC)c2O3)cc1 101354297 DOOZMOQXVGBERO-HFZDXXHNSA-N 460.555 5.191 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 102706542 COTZMDSNSBKJSY-SDHOMARFSA-N 489.358 6.198 0 40 JKAB CCCC[C@@H](CC)[C@@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)[C@@H]2ON1c1ccccc1 102729716 VEZFHJVGNZZXTO-NTMFSWBNSA-N 450.579 5.370 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCc1ccccc1F 107042198 HYZXBFJUHAVKTP-UHFFFAOYSA-N 454.756 7.376 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2CC(CN(C)C)CN(C)C)C1 118923248 PICLLOBAUVAXDN-AUBLJOOZSA-N 460.747 5.707 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C 222493718 PGKZYVSAOZYMRI-RDPSFJRHSA-N 468.638 5.094 0 40 JKAB Cc1ccccc1N(CC(=O)NCc1ccc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1 222769715 YHYRPTTVQLFWMP-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc2C)c(C)c1 222935118 PQGIIGODZVPRHR-NRFANRHFSA-N 476.642 5.782 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 223025722 OKEZLSOKPOKOOF-LJAQVGFWSA-N 486.656 5.267 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 223084611 DPDVDNOHBHATSN-AREMUKBSSA-N 460.643 5.004 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 223130138 MMDUVOZKUQBHGF-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 223226626 XQGHINDCDYTWEJ-HHHXNRCGSA-N 474.670 5.313 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 223363656 SBIWXIZVUDKWRN-NRFANRHFSA-N 499.479 6.088 0 40 JKAB COc1cccc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(=O)(=O)c2ccccc2)c1 223487072 ROWSJGYKGNWVAZ-UHFFFAOYSA-N 486.549 5.429 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 223588412 KKFLFLMMVKNUIK-QHCPKHFHSA-N 456.652 5.208 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCOc3ccc4ccccc4c3)c2)cc1 223620912 JIQRFECLTJIDEH-UHFFFAOYSA-N 495.000 5.411 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 223639549 KYISTWREUHSBMD-NEKDWFFYSA-N 491.075 6.054 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 223754779 KLLSNBHFQABCLW-ZBLYBZFDSA-N 495.038 5.967 0 40 JKAB Cc1nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)c(Br)cc1Cl 224020157 VDCLLVHIANWKBC-UHFFFAOYSA-N 489.266 5.494 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224032439 BXTCRQSHCXBECB-RPBOFIJWSA-N 489.984 6.209 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224224885 SBUKMHGXWDFKGE-SANMLTNESA-N 477.048 5.746 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224278049 KMUXCUDOEKCSHW-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 224327675 DBEFWFITBDOEBU-QHCPKHFHSA-N 493.500 6.342 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 224448330 VRGJXWKPHKOTDD-NRFANRHFSA-N 481.395 5.378 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224522386 OUYFSFSMGLEGRA-CLJLJLNGSA-N 469.614 5.129 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccc(OC)cc1 224604080 LMKLKIOHOACSCG-UHFFFAOYSA-N 469.537 6.718 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1cc(C)cc(C)c1C 224614118 NEKCXLOSFJHRCR-UHFFFAOYSA-N 488.628 5.561 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)C 224793570 PKIKKAOCAVUOLV-AREMUKBSSA-N 497.466 6.009 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224818154 MATIZZVPAJWDOD-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224870695 KEGWOXJEVAHCJE-IBGZPJMESA-N 475.460 6.019 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 224875858 LPTHGEPINYFDQY-OAHLLOKOSA-N 499.841 6.195 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc4c(c3)OCCO4)o2)c(OC)c1 224934488 ZHKVZQXQNXCKEQ-UHFFFAOYSA-N 458.470 5.049 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225150016 XSRARIHYIKKRKJ-INIZCTEOSA-N 481.851 6.056 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 225309750 QXBPOTOCZIOGCR-JOCHJYFZSA-N 497.488 5.569 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1cccnc1 225338149 RTBQPKRAFJMVCU-KAYWLYCHSA-N 483.641 5.848 0 40 JKAB COC(=O)c1cc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)ccc1Cl 225345792 WZSXTUOXAYSVCF-UHFFFAOYSA-N 463.839 5.653 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225584281 BHZMGJDAKIIELF-UHFFFAOYSA-N 472.004 5.346 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C1CCCC1)Nc1ccc(F)cc1 225588329 RCIVQGPIKAREBC-DQEYMECFSA-N 477.609 5.139 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1cccc2ccccc12 225594144 JTWANKZBNMZLBE-LJAQVGFWSA-N 464.609 5.467 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 225664622 HZICOETWHMXNAP-FDDCHVKYSA-N 479.061 6.074 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c2ccccc2O1 225682225 ZDILFRMVFVZDKT-VWLOTQADSA-N 492.641 5.389 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 225747206 VSBJCSWVKQVMTK-QVKFZJNVSA-N 485.839 5.748 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 225844704 PAASZDDZADIPQM-UHFFFAOYSA-N 462.958 5.497 0 40 JKAB C[C@H](NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 225863967 NENBCSBSMDLXOR-INIZCTEOSA-N 489.424 5.626 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cc(Br)c2nc(N)sc2c1 226312322 MKBOFBIZEQKZTQ-UHFFFAOYSA-N 485.201 5.200 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)C[C@H]1C[C@H]2CC[C@H]1C2)c1ccccc1 245377197 IUIQRGPGPXBRHV-JJEXOMBSSA-N 450.648 6.098 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 250994906 DYHBUOPBVJGQJU-KTLTYYJTSA-N 450.626 7.667 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H]([C@@](C)(O)[C@H]5CC(C(C)C)=NO5)[C@@]4(C)CC[C@@H]32)C1 253499638 LTQKKHOXGJGNJU-OPJRHQHISA-N 471.682 6.049 0 40 JKAB biogenic COc1ccc(Nc2ncccc2C(=O)N2CCC[C@H]2c2ccnc(-c3ccccc3)n2)cc1 257200844 AFCNPAACVRISIS-DEOSSOPVSA-N 451.530 5.268 0 40 JKAB CC[C@@H](C(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCCCC2)C1)c1ccccc1 257201233 AGVMVUHETMNHDB-GGXMVOPNSA-N 462.634 5.271 0 40 JKAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)c4ccc(-c5cccc(F)c5)cc4)CC3)CO2)O1 257229394 FXXRYLXWMZLBHZ-BXTSTYNKSA-N 481.608 5.213 0 40 JKAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(F)cc2F)C1)N1CCCCC1 257248383 JDKRNSVXGLFZPF-SANMLTNESA-N 490.978 5.322 0 40 JKAB COc1cc(Br)cc([C@@H]2C[C@](C)(NC(=O)C3CCCC3)[C@H]3CC[C@H](C)C[C@@H]3O2)c1OC 257299241 RPGDQMAMQUUYEC-CUGGNGOMSA-N 494.470 5.798 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1C[C@H]1CCCO1 260919696 NBGCLNKSJFLVOH-YHYVQYDKSA-N 484.419 5.256 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)cc1Cl 408535626 OHUHALLEFVWLFN-UHFFFAOYSA-N 471.797 5.394 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)sc2c1CCCC2 408549372 YKAKJQQERVDECV-UHFFFAOYSA-N 465.640 6.657 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCc1cccc(F)c1 408556925 KXUIZRJRRNUOSB-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB CCc1s/c(=N\C(=O)c2ccc(Cl)cc2Cl)n(CC)c1-c1ccc(Br)cc1 408563020 SXBWQYQMXHGOKE-GFMRDNFCSA-N 484.246 6.609 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)c(C)c1 408598286 YTTBJDBWWILZSH-OAQYLSRUSA-N 491.440 5.447 0 40 JKAB O=C(O)/C(=C/c1cc(Cl)ccc1OCc1ccc(F)cc1)Sc1nc2ccccc2[nH]1 408634119 PHGOYNIIMVWHPH-MTJSOVHGSA-N 454.910 6.152 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12 408733646 ZCSIUZOFAVDUCK-BSULFMODSA-N 485.539 5.670 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2s1 408751081 WFECZEWSJMFMJC-DLBZAZTESA-N 483.615 5.165 0 40 JKAB O=C1OC(c2ccco2)=N/C1=C/c1ccccc1OC(=O)c1sc2cc(Cl)ccc2c1Cl 408839406 RQPZLBNDJLCGAS-XNTDXEJSSA-N 484.316 6.365 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccccc2Cl)cc1 408920870 QJBNZVJUXMYZFZ-UHFFFAOYSA-N 475.035 5.630 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2c(C)cc(C)cc2C)N[C@@H]1c1ccccc1OCC 408989184 KINBPPFDGDMKRA-XMMPIXPASA-N 452.620 5.781 0 40 JKAB COc1ccc(NC(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409007169 UNCHBEIRQSOOLJ-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 409017642 SPTHNQJLLQKKQQ-UHFFFAOYSA-N 485.915 5.657 0 40 JKAB COc1cc2c(cc1C)-c1nc(NC(=O)c3ccc(OC)c(Br)c3)sc1CC2 409054009 PSGCBFGBZOVPEX-UHFFFAOYSA-N 459.365 5.249 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1cccc(C)c1 409097215 LSOKWEQGRDDNBV-WSDLNYQXSA-N 497.378 6.377 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc2ccccc2c1 409099727 SJDOQSHFRYVUAQ-ZVHZXABRSA-N 484.939 6.178 0 40 JKAB Cc1ccc(NCc2ccc(OCc3cccc(Cl)c3)c(Br)c2)cc1Cl 409110588 WWCXSMMPRWKEJT-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CCCc4ccccc4)C3=O)cn(Cc3ccccc3F)c12 409126972 PUPIKNOGXWDCFN-IMRQLAEWSA-N 498.623 7.060 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C)s3)C2=O)ccc1Cl 409152497 BHOXHFITONWABP-WOJGMQOQSA-N 493.006 5.342 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(F)cc3)C2=O)cc1 409182546 MKTHGAJSMSSQNS-IWIPYMOSSA-N 490.556 5.642 0 40 JKAB O=C(CCC(=O)OC(c1ccccc1)c1ccccc1)Nc1ccc(Br)c2cccnc12 409182636 MFPBEUUVNMYGMG-UHFFFAOYSA-N 489.369 6.049 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2cc(C)ccc2C)nc1-c1ccc(Cl)c(Cl)c1 409207316 VFHFJAWCHKWCGV-UHFFFAOYSA-N 475.441 7.288 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn(Cc3ccc(C)cc3)c3ccccc23)C1=O 409252877 YCRCRZPDEOLQSC-WGOQTCKBSA-N 492.579 5.092 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)CCN(C)c2cccc(C(F)(F)F)c2)Cc2ccccc21 643553239 FIJLNYDOJFTSLW-UHFFFAOYSA-N 489.582 5.878 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2ccc(-c3nc[nH]n3)cc2)Cc2ccccc21 643553291 JKVGIDCRHGHLLP-UHFFFAOYSA-N 473.621 5.457 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 624109 LTFXWDKPTBZMEI-GOSISDBHSA-N 498.410 5.362 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1 624639 RXVHUCCOLNCBPC-UHFFFAOYSA-N 491.638 5.997 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=S)N1c1ccc(F)c(Cl)c1 625228 RDFYOHDWZPYYSG-GMAHTHKFSA-N 461.949 5.608 0 40 JKAB biogenic O=C(CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1)Nc1cccc2ccccc12 649291 FROOEEQKRYHXTC-UHFFFAOYSA-N 483.572 5.903 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)cc1 649320 UZYWENAQYMQJGX-UHFFFAOYSA-N 453.561 6.127 0 40 JKAB O=C(NCc1ccc(F)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 675306 NLSWFUNRSGWBDJ-SJLPKXTDSA-N 452.839 5.266 0 40 JKAB O=C(COC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1 836559 BRIYXTWFMUOUMO-UHFFFAOYSA-N 462.716 5.939 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1 868887 OCFRGMQGGZDHEG-IBGZPJMESA-N 456.571 5.565 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 884722 KCJKQHUCWMOREF-KRWDZBQOSA-N 463.628 5.236 0 40 JKAB O=c1[nH]c2cc3c(cc2cc1CN(C(=S)Nc1cccc(Cl)c1)C1CCCCC1)OCCO3 891155 KDCLKSMALXPSJW-UHFFFAOYSA-N 484.021 5.484 0 40 JKAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 903516 ZDDKMCCMVIEJQD-UHFFFAOYSA-N 486.022 5.385 0 40 JKAB COc1ccccc1-n1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccccc1Cl 904841 FVGIBXZLUNEVML-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(S(=O)(=O)Cc2ccc(Cl)cc2)c(Cl)c1 1044854 CNXGYDPGZKXMJW-UHFFFAOYSA-N 499.322 5.207 0 40 JKAB COc1ccccc1C(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)c2ccco2)c2ccccc21 1252753 REHKIPFTQBZIHN-CJFMBICVSA-N 466.537 6.115 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1C 1336094 CYEICQVOYLWITD-VWLOTQADSA-N 450.604 5.724 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1ccco1 1341675 METHYXQRYCDAHJ-XMMPIXPASA-N 452.501 5.390 0 40 JKAB CC[C@@H](C)C(=O)N1CCc2cc(-c3nc(NC(=O)c4ccccc4Br)sc3C)ccc21 1366811 OVSLGHCLVVOFNK-CQSZACIVSA-N 498.446 6.069 0 40 JKAB Clc1ccc(C2OCC3(CO2)COC(c2ccc(Cl)c(Cl)c2)OC3)cc1Cl 1600644 FYCHWZWCHXMLST-UHFFFAOYSA-N 450.145 6.078 0 40 JKAB CCN(CC)C(=O)c1c(-c2ccccc2)nc(-c2ccccc2)c(C(=O)N(CC)CC)c1Cl 1692009 QFCBKQYWHWIBQU-UHFFFAOYSA-N 464.009 6.033 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(Cl)cc1 2093952 WWVZTGUTUYXUKW-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c(Cl)cc12 2096415 AJMBNHSFKPMHFH-QHCPKHFHSA-N 471.937 5.255 0 40 JKAB biogenic CCCC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 2123119 QEBIYIVZDRVSTE-NRFANRHFSA-N 461.514 5.125 0 40 JKAB biogenic CCc1sc(N(C(=O)C2CCCCC2)c2ccc3ccccc3c2)nc1-c1ccc(OC)cc1 2170809 UMJZESZKONSOHT-UHFFFAOYSA-N 470.638 7.779 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccc(OC)cc1 2221205 CUOXCCLMXJMKTN-UHFFFAOYSA-N 478.549 5.212 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccccc3Cl)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2381870 CPQMJTIAFBTGAH-UHFFFAOYSA-N 492.044 6.869 0 40 JKAB CC(C)CO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1Cl 2386980 QGEZTGDYEZESMN-NLGDKJDOSA-N 491.399 7.446 0 40 JKAB CC(C)CCNC(=O)c1c(N)n(-c2ccc(Cl)c(C(F)(F)F)c2)c2nc3ccccc3nc12 2396093 GWOPYWJZUMYZOT-UHFFFAOYSA-N 475.902 5.604 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc2-c2ccccc2Cl)cc1 2446679 XSOVMNDVZCKRPZ-UHFFFAOYSA-N 477.033 6.750 0 40 JKAB COc1ccc(NC(=O)c2ccc3ccccc3c2)cc1NS(=O)(=O)c1ccc(F)cc1 2639981 SXONJABGRIKQMD-UHFFFAOYSA-N 450.491 5.041 0 40 JKAB aggregator FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c(NC4CCCCCC4)ncnc32)c1 2714844 JQEDVOUXDAHLPD-UHFFFAOYSA-N 450.508 7.241 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC[C@H](O)CN3CCc4ccccc4C3)cc12 3253304 HOQVVHLHPRTPHY-HSZRJFAPSA-N 471.553 5.075 0 40 JKAB CCc1ccc(C(=O)CSC2=N/C(=C/c3ccco3)C(=O)N2c2ccc(OC(F)F)cc2)cc1 3332345 AVENEVZWNMSGDU-KGENOOAVSA-N 482.508 5.803 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccccc3cc2OC)sc2c1CC[C@H](C)C2 3334412 UYANXPAIENUXGN-HNNXBMFYSA-N 481.570 5.007 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 3377940 DXXDNGHRGWDJHS-GOSISDBHSA-N 472.972 6.864 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4Cl)cc3N2)cc1 3584093 BYAWDLZKDTYXLF-DOTOQJQBSA-N 485.293 6.111 0 40 JKAB CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Br)c2)nc1C 3643184 MNSWKKXXUDOBEM-GOSISDBHSA-N 495.354 5.273 0 40 JKAB CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](C)CCc2cn(C)c3ccccc23)c(C(C)C)c1 3765560 IGKRPCPHFVTVER-OAQYLSRUSA-N 468.707 6.848 0 40 JKAB CCCc1oc2c(cc(NS(=O)(=O)c3ccc(CC)cc3)c3ccccc32)c1C(=O)OCC 8439220 HKKFXPXWGITLKI-UHFFFAOYSA-N 465.571 6.078 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl)NCc1ccc(Cl)cc1 8592776 XDKIOFICYLNVQF-UHFFFAOYSA-N 490.437 5.222 0 40 JKAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N(C)CC(=O)Nc1ccccc1C(F)(F)F 8726981 BGWNWLVLYGEKIX-KRWDZBQOSA-N 455.480 5.270 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 8750170 XEBCONOBPKSAFF-UHFFFAOYSA-N 463.990 5.391 0 40 JKAB COc1ccc(NC(=O)COc2cc3c(c(OC)c2)C(=O)O[C@@H](C)CCCC(=O)CCCCC3)cc1 8791337 OQVUTLZPJZVTQY-IBGZPJMESA-N 497.588 5.123 0 40 JKAB biogenic Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(F)cc3Cl)nnc2-c2ccncc2)cc1C 8824632 NNCCLTROTYOMQV-MRXNPFEDSA-N 481.984 5.858 0 40 JKAB Cc1ccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3-c3ccccc3)cc(=O)n2c1 8826432 NBAPWWBJSCLBTC-UHFFFAOYSA-N 459.962 5.196 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 8838125 ZDNWXLCQPHHJFG-AZGAKELHSA-N 491.429 6.998 0 40 JKAB COc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(C)cc3)n2)cc1Cl 8853042 ZWOXGSKLLMGYCL-UHFFFAOYSA-N 461.996 5.026 0 40 JKAB COc1cc2sc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)nc2cc1Cl 8899780 TVNOVHRKVKVFPD-QPJJXVBHSA-N 479.772 7.177 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)cc1Br 8903842 QLCQWDMVDKMJNX-UHFFFAOYSA-N 497.345 5.926 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC(=O)c1ccccc1C 9008475 FISLXTRLSZMNFC-UHFFFAOYSA-N 456.494 5.630 0 40 JKAB biogenic COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccccc3Cl)C[C@@H]21 9019525 MIKCMBMIWAOGSY-VWLOTQADSA-N 474.004 5.884 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc12 9033953 NEYHZWGUVPSDQM-SANMLTNESA-N 499.563 5.579 0 40 JKAB biogenic Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3O)nc2c1 9064873 GBTAVAAJABJJAG-UHFFFAOYSA-N 467.550 6.097 0 40 JKAB CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 9072183 NAQUVNXTGCAITF-UHFFFAOYSA-N 476.216 6.309 0 40 JKAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)N[C@@H]1CCCc2ccccc21 9129141 UPIMGGIAMNJPRU-RCZVLFRGSA-N 498.608 5.066 0 40 JKAB Cn1c(NCc2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)nc2ccccc21 9186669 UJOQEKXRZATIMQ-LJAQVGFWSA-N 457.581 6.541 0 40 JKAB CCOc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@@H]3c2ccc(OC)cc2)cc1OC 9187226 TUYWECAZZNMONE-VSGBNLITSA-N 496.567 5.215 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccs5)nc4c32)cc1 9209644 PIFANXCOKQRVJE-QFIPXVFZSA-N 462.534 6.301 0 40 JKAB COc1ccc(-c2cn3c(C(=O)NC4CCCCC4)c(-c4ccc(C)cc4)c4c3n2CCCC4)cc1 9215954 MRVKRSITODRGEX-UHFFFAOYSA-N 481.640 6.791 0 40 JKAB Cc1ccc(Cc2c(C)n(CC(=O)c3ccc(Cl)cc3)c3nc4ccccc4n3c2=O)cc1 9262075 VLCVTUVDYSCARE-UHFFFAOYSA-N 455.945 5.393 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)c(C)c1 9274350 YKCZYJUSHCVAIW-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c1 9309062 KRWMPQOIXZTYJK-UHFFFAOYSA-N 470.642 6.579 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@@H](c1ccccc1)C[C@@H](c1ccccc1)N2 9346071 ZCTKEXJFRDCAIM-KPHXZQBASA-N 451.530 5.085 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1nnc(SCc2ccc(Br)cc2)s1 9366795 VOLOCFXZJVKZEZ-UHFFFAOYSA-N 470.801 5.264 0 40 JKAB Cc1cc(NC(=O)c2ccc(CN3CCC(C(=O)N4CCCCCC4)CC3)cc2)ccc1Cl 9416794 QALLBXVAJPNYIU-UHFFFAOYSA-N 468.041 5.515 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)N4CCN(c5ccc(Cl)cc5)CC4)c(C)c3cc2c1C 9423775 AVDGTJSNBWGVNT-UHFFFAOYSA-N 464.949 5.009 0 40 JKAB CCOC(=O)CC(=O)CSc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CCC3 9425294 OJWYTCUAFLMJGO-UHFFFAOYSA-N 489.688 5.263 0 40 JKAB COc1ccc(/C=C2\SC(=O)N[C@]23Oc2ccccc2[C@@H]2CC(c4ccccc4)=NN23)cc1OC 9431864 XUOXAAPNHIKTKZ-CLSFAVKLSA-N 485.565 5.399 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccccc1OC 9478665 BIYVTLDZOLRTPW-UHFFFAOYSA-N 470.904 5.377 0 40 JKAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cc1Cl 9507171 KZORDUFVSKIHQG-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)C(c2ccccc2)c2ccccc2)cs1 9509482 YSVKPFVIXIQRAR-UHFFFAOYSA-N 456.567 5.508 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1 9556548 MHHCWURYEWFPPF-QFIPXVFZSA-N 460.555 5.958 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 9594357 CLCBPGQXEZBNRR-CYBMUJFWSA-N 485.635 5.647 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1cc(-c2ccc(Br)cc2)on1 9597818 GUBSTUPRVCKQOW-UHFFFAOYSA-N 485.769 5.871 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(F)cc2Cl)C1=O 9601277 AXHZMUZOYHLTIB-UCQKPKSFSA-N 469.965 7.048 0 40 JKAB Cc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1ccc2c(c1)OCCO2 9637610 KSKWHBNQAPPJIF-UHFFFAOYSA-N 468.509 5.189 0 40 JKAB C[C@H](c1nnc(SCc2ncc(-c3ccc(Cl)cc3)o2)n1-c1ccc(Cl)cc1)N(C)C 9669559 DZPKOJFEIPWOJX-CQSZACIVSA-N 474.417 6.144 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O 9699864 RTGSBQTXXZFRDD-OOYKWLJTSA-N 497.591 6.897 0 40 JKAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1 9782165 CHDIOVJOFLLPEC-UHFFFAOYSA-N 464.569 5.089 0 40 JKAB Cc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(OCc5ccccc5C)cc4)nc32)cc1 9934557 METLDWWFVCXXEH-UHFFFAOYSA-N 487.525 7.611 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cccnc1 9988316 NZOBAJFWMRKBSK-UHFFFAOYSA-N 453.930 5.161 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1C(=O)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 10059220 IFHARPKGMKRACJ-XIFFEERXSA-N 491.631 6.762 0 40 JKAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3ccc(C(C)C)cc3)nnc12 10144807 UNBJOEDKAVNINZ-LJQANCHMSA-N 497.624 5.585 0 40 JKAB CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 10253072 GSZBLIICOKKVGS-UHFFFAOYSA-N 455.388 5.092 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(C)(=O)=O 10324369 YQFIKOBVMATCEX-UHFFFAOYSA-N 483.339 5.506 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10371110 CZNWLSFYDBHNRU-UHFFFAOYSA-N 493.412 5.611 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)cc1OC 12194365 LXMAMSBNZCFJLB-AJTFRIOCSA-N 462.615 6.958 0 40 JKAB COc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)cc1Cl 12415128 YARLDZCORNXSSS-UHFFFAOYSA-N 499.354 5.136 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(CNc3ccc(Cl)cc3)n2Cc2ccccc2)cc1 12492834 HAHXTTGWXAWXDR-IBGZPJMESA-N 492.048 6.020 0 40 JKAB CC1(C)C[C@]2(C[C@H](c3ccccc3Cl)c3ccc(OC(=O)c4ccccc4)cc3O2)NC(=S)N1 12635347 ZYLFNGHORLIQDT-JIPXPUAJSA-N 493.028 5.816 0 40 JKAB O[C@@H](COCc1ccc(Cl)cc1)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 12803126 YDIMRYFCOOVVIG-FQEVSTJZSA-N 490.412 5.563 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1ccc(NC(=O)c2ccco2)cc1 12932129 JPTNMBHMPKVEAN-UHFFFAOYSA-N 495.944 5.238 0 40 JKAB Cc1nc(Cc2nnc(SCC(=O)N3c4ccccc4SC[C@H]3c3ccccc3)o2)cs1 12999208 AJQGPQHUHFGWTA-IBGZPJMESA-N 480.640 5.398 0 40 JKAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cccc(Oc3ccccc3)c2)c1 13110227 UTJUZPKCKDREJL-FQEVSTJZSA-N 484.577 5.871 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](NCCCN1CCCCCC1=O)c1ccccc1 13131578 AETGUAUNHDTOHK-QFIPXVFZSA-N 481.946 5.421 0 40 JKAB CN1C[C@@H](c2ccc(Cl)cc2Cl)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 13396415 IDNZTPLNXDWVMR-AFWDCEBSSA-N 479.363 5.132 0 40 JKAB Cc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498137 HOXDIKCLSABEMW-RUZDIDTESA-N 450.579 5.571 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1 13498148 RZFVSKBKOYDPRR-DEOSSOPVSA-N 470.997 5.916 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)nc(N3N=C(c4ccccc4)C[C@@]3(O)C(F)(F)F)n2)c1 13643071 XZFYHEIYVVCQGT-HXUWFJFHSA-N 482.384 5.036 0 40 JKAB CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 13880423 FULFBTSIILEFNS-UHFFFAOYSA-N 481.672 5.586 0 40 JKAB Clc1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1 13960646 FQXDANSJFQAGIQ-UHFFFAOYSA-N 482.625 8.532 0 40 JKAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12 14019522 LGKVRBCESSQSOD-AREMUKBSSA-N 473.529 5.002 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSCc2c(F)cccc2Cl)cc1 14155074 HUSIRVGIONBGPA-UHFFFAOYSA-N 478.998 5.460 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc(OC)cc(OC)c4)cc3n2)c(C)c1 14272796 QUBPOSSDTUECGJ-UHFFFAOYSA-N 473.577 5.153 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 14277490 QNADLYSHDKHMLV-UHFFFAOYSA-N 495.387 7.791 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(N[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1 14357290 ZAGBQUPWYLWUFK-LBPRGKRZSA-N 478.829 5.116 0 40 JKAB CC(C)(C)c1ccc(/C=C2\S[C@]3(NC2=O)Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)cc1 14904572 MGXXTGCKEFSZMJ-ODLLOXIZSA-N 481.621 6.043 0 40 JKAB Cc1ccc(C(=O)[C@H](C)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@H]2C(=O)c2ccccc2)cc1 15306256 WFAVJZATFYOORT-AVIJNYRZSA-N 477.354 5.778 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H]([C@H](C)CC)C(=O)N12)C(=O)Nc1ccc(C)c(Cl)c1 15783593 ITIRPIZGHMECJG-OREJSRFESA-N 483.037 5.804 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1 15982379 GVWKVYILUMYCMG-WEYGHZABSA-N 491.600 6.636 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Cl)c4)ccc3o2)cc1 16692041 GBVHSDPIJTXHPU-UHFFFAOYSA-N 451.935 5.674 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc(Cl)c(Cl)c2)n1-c1ccccc1 16789007 LTJGJLPZPBMSJK-UHFFFAOYSA-N 470.381 6.225 0 40 JKAB CN(C)C(=O)[C@H](Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)c1ccccc1 17660298 DEFFTDDHZYCPNL-OAQYLSRUSA-N 466.969 5.648 0 40 JKAB CSc1ccc(Cl)c(C(=O)NC[C@]2(C)CCC[C@]3(C)c4cc(C(C)C)ccc4CC[C@@H]32)c1 17703886 NOZXVYCVTKLPLQ-FPNNDXFKSA-N 470.122 7.626 0 40 JKAB biogenic,in-vitro COc1ccc([C@H](CC(=O)Nc2ccc(C(C)C)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19935919 DDDOUSCLCSCPGW-VWLOTQADSA-N 466.603 5.209 0 40 JKAB Cc1ccc(-c2csc3nc(CSc4nnc(Cc5ccccc5)o4)[nH]c(=O)c23)s1 20054638 VHSYAMVTLQPMJF-UHFFFAOYSA-N 452.586 5.288 0 40 JKAB Cc1ccccc1-n1c(O)c(C(=O)C[C@H]2NCCc3ccccc32)c(=O)n(-c2ccccc2C)c1=S 20332666 WEBVAECXIFSVFJ-JOCHJYFZSA-N 497.620 5.140 0 40 JKAB Cc1ccc2ccccc2c1CN1CCN(c2ncnc3scc(-c4cccs4)c23)CC1 20436838 QSSVMKAJENYWNZ-UHFFFAOYSA-N 456.640 6.204 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(C)(=O)=O)c1 20450894 YBHMEUCBHCZSMG-UHFFFAOYSA-N 492.641 5.237 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 20461707 DZGVUFMZKLGRPH-QYOOZWMWSA-N 476.557 5.300 0 40 JKAB Cc1ccc(OCCSc2nc3ccc(NC(=O)COc4ccccc4C)cc3s2)cc1 20895124 RVRSKGVEFDIYAM-UHFFFAOYSA-N 464.612 6.102 0 40 JKAB Cc1ccc(CN(c2ccc(OCC(=O)N[C@@H](C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)cc1 22605944 JKXCMQBQZYNGMO-QHCPKHFHSA-N 494.657 5.143 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1 22741380 AATIPPOVRLSCMI-UHFFFAOYSA-N 484.002 5.761 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCCOc3ccc(Br)cc3)nc2c1 25423460 XSMCADHYXVDJLH-UHFFFAOYSA-N 466.400 6.844 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(COc2ccc3ccccc3c2)nc2ccccc21 25424396 VXWKOOHQGAPFHE-JOCHJYFZSA-N 463.581 5.906 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccc(F)cc5)cn24)CCCC3)cc1 27300026 OLIXMIQKFOCBCD-UHFFFAOYSA-N 477.583 7.419 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(F)cc4)cs3)[C@H](c3ccc(F)cc3)C2)cc1OC 28062769 WXZCYQILUAMSAU-QHCPKHFHSA-N 477.536 6.461 0 40 JKAB CC(C)(C)c1ccccc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccco1 32741830 DUOHITYBEXEWLL-UHFFFAOYSA-N 485.613 6.096 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](C)S[C@@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)c1 32854122 ZSWMFEYDJMGWQA-LSDHHAIUSA-N 453.589 5.683 0 40 JKAB Cc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)c1 33018434 AWHDPQCHJIOHAT-UHFFFAOYSA-N 466.563 6.119 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)c(Cl)c3)cnc2SCC(=O)N2CCc3ccccc32)cc1 44086589 JRZYLXBYAUQVKU-UHFFFAOYSA-N 494.447 6.836 0 40 JKAB O=C(NCCSCc1ccccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 44839011 QNYDZDJJCOLAIW-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 44885718 HLXXLODXONKXOC-UHFFFAOYSA-N 481.426 5.666 0 40 JKAB O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1cccc2c(Br)cccc12 57333396 IFXNHKPTBGWUJB-UHFFFAOYSA-N 458.315 5.736 0 40 JKAB CC(C)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)cc1 59104007 MEIBHMPLFSRLSQ-RGFRMHDHSA-N 497.063 6.096 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1Cl)C1c3ccccc3C2(Cl)c2ccccc21 59418716 PGZZSDSOCFHPOC-ISQHLFTMSA-N 454.740 5.741 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 59559275 KYHDWMNCAMQADF-BMRADRMJSA-N 498.026 6.574 0 40 JKAB Cc1ccccc1-n1nc(C)c(CN(C)Cn2nc(COc3ccccc3Cl)n(C)c2=S)c1C 62564187 DXRLEJZGSVTJAB-UHFFFAOYSA-N 497.068 5.384 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3c(C)cccc3Cl)nc3ccsc3c2=O)c1C 67217295 BEGMVDUDYXMRIE-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB COc1cc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2cccc(C)n2)cc(OC)c1 67294696 JJSXSPDEYRKOKD-PNHLSOANSA-N 494.345 5.401 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 71328074 YTYZKRSKWYAHDL-UHFFFAOYSA-N 466.607 5.133 0 40 JKAB CCOc1ccc2cc([C@H]3CC(c4ccc(OC)cc4OC)=NN3C(C)=O)c(Cl)nc2c1 89269879 UOUGGKXLTRHESE-JOCHJYFZSA-N 453.926 5.002 0 40 JKAB CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](Cc1ccc2ccccc2c1)C(=O)O 95627599 OVNHOSZZFGJIPG-HHHXNRCGSA-N 451.522 5.716 0 40 JKAB COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)ccc1OC(C)C 96113877 RGDPUDAXAQLXGJ-GOSISDBHSA-N 488.492 5.108 0 40 JKAB biogenic CC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1cccc(O)c1 97165269 HGLFPGWOIDRCDZ-QHCPKHFHSA-N 457.917 5.252 0 40 JKAB CCOC(=O)[C@H]1[C@H]2NC(=S)N(c3cccc(Cl)c3)[C@@]1(C)Oc1c(Cl)cc(Cl)cc12 100029560 QDOFBABMGLYSNC-GUXCAODWSA-N 471.793 5.371 0 40 JKAB COc1ccc(/N=c2/ssc3c2-c2cc(C)ccc2N(Cc2ccccc2)C3(C)C)c(OC)c1 100113318 LKRWBGWLHWUDKA-ORIPQNMZSA-N 488.678 7.290 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccc(Cl)cc4)C3=C(O)C2)cc1 100426182 CJMBTDBHGMGPLC-MMTVBGGISA-N 472.972 6.919 0 40 JKAB COc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccc(C)cc4)nn32)cc1 101005510 AECSGFVDOLXCIS-HSZRJFAPSA-N 471.948 5.557 0 40 JKAB COc1c2c(cc3c1[C@@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)N(C)CC3)OCO2 102808131 KIIPWXWTCHRTLY-QFWMQHCXSA-N 479.661 5.980 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C\N[C@@H](C)c3ccccc3C)c3ccccc3C2=O)cc1 103004269 UUNZMBSJONWMRF-CXTZRUPXSA-N 454.526 5.050 0 40 JKAB FC(F)(F)[C@@H]1CCCN(Cc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)C1 105888451 WUJNCELNKSPYHE-XLIONFOSSA-N 456.302 5.831 0 40 JKAB Cc1ccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1C 107028338 KFZBIAHKFCPDSE-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB CCCC[Sn](Cl)(CC)O[Sn](Cl)(CC)CCCC 195997482 ITOXPTRBNCHSFR-UHFFFAOYSA-L 496.683 6.005 0 40 JKAB COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2Cl)C1=O 214400303 MVAYCFQOPWABAI-FRKPEAEDSA-N 473.175 6.001 0 40 JKAB C[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 222910615 XSNQGQHJHUCACO-IBGZPJMESA-N 483.033 5.292 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223025034 SFYRMCGATOKMHH-AREMUKBSSA-N 462.615 5.028 0 40 JKAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223315500 ZDWIZWXDAOZGLJ-AREMUKBSSA-N 464.993 5.405 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 223405044 SMSHCHFCEHTYJS-LJQANCHMSA-N 469.384 5.233 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 223456401 FLLZPOCOEISSNP-SANMLTNESA-N 478.633 5.393 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2cc(Cl)ccc2C)cc1 223601959 ZIPYKVZWUSATFL-UHFFFAOYSA-N 465.059 5.483 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223627705 IDYOWPFHLVSUIK-RXFWQSSRSA-N 497.466 6.091 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223750998 USUBTWSBRNQHQK-DQEYMECFSA-N 455.587 5.070 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(Cl)cc1 223789545 WKKRIHYBEMQORR-UHFFFAOYSA-N 497.831 5.201 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 224321828 SBLIZHVWTXTTKJ-HSZRJFAPSA-N 477.045 5.579 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224349215 BFPKLYZPDCDBKM-MHZLTWQESA-N 491.075 6.054 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1-c1nccs1 224359475 OJLGNUNUWXZEJU-RPWUZVMVSA-N 473.671 6.246 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224415053 HFSUGJODEFXOPO-SANMLTNESA-N 490.619 5.376 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 224440632 LFTLANSTLXDMRB-DHIUTWEWSA-N 482.506 6.207 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 224514308 NKEKWBHDWJZHDD-NRFANRHFSA-N 465.421 5.439 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COCc1ccccc1 224752478 KFSPTNUDLQXOIT-UHFFFAOYSA-N 469.606 7.206 0 40 JKAB COc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224796051 RNAJXKQMIUCWPW-UHFFFAOYSA-N 487.021 5.347 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224801537 FUNKSVPTOGCQIX-UHFFFAOYSA-N 490.984 5.405 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)c(OC)c1 224814815 USPUEYRCTHRAMG-DQEYMECFSA-N 474.561 5.206 0 40 JKAB CCCC[C@H](CC)CNC(=O)CCCN(c1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O 224872132 ABXHENYFILLOHW-FQEVSTJZSA-N 495.085 6.011 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 224872855 SDRNFJOJVHWFOW-DEOSSOPVSA-N 482.983 5.023 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224902322 FWRKLFZWFIZCDC-MRXNPFEDSA-N 485.839 5.749 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 225097133 RWIMOTIVKDNOCB-DEOSSOPVSA-N 457.014 5.284 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225121442 UCOQEYWAWZJEHO-MHZLTWQESA-N 478.677 5.928 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 225156793 VUUJIIDLVVZTAF-RUZDIDTESA-N 487.109 6.138 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1OC 225201543 SITMVOGIXVAJJS-RRPNLBNLSA-N 497.624 5.407 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cccc(C)c1 225260041 MYCKEOYIIAYJMI-LJQANCHMSA-N 491.495 5.324 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 225282085 OEMAUDZNBWDCIA-OAQYLSRUSA-N 467.462 5.560 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 225308882 JVMSHKPLLONZQE-MOPGFXCFSA-N 485.455 6.411 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 225314237 GMNJDPRQIPQNQI-MHZLTWQESA-N 472.629 5.239 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 225567343 HWDJEDAZOVLAOX-UHFFFAOYSA-N 456.951 5.169 0 40 JKAB C[C@@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)C1 225580317 WCJOTBNXPURKTP-OAQYLSRUSA-N 471.041 5.528 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2c(Cl)cccc2Cl)cc1 225597101 RVUCDYGNYDQIOI-HMAPJEAMSA-N 489.424 5.715 0 40 JKAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc21 225706264 PKAZPJWUMBHHHN-UHFFFAOYSA-N 450.891 5.117 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl 225708528 YNGAJACTOSXSDG-KRWDZBQOSA-N 479.846 5.225 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 225724954 GCGCMFBWXJGNKC-IBGZPJMESA-N 473.455 5.134 0 40 JKAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(C)cc1C 225751161 RYWSYLLSVQJXTR-QFIPXVFZSA-N 466.628 5.158 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 225831493 UGDRRCGKIDYXOK-XMMPIXPASA-N 480.630 5.083 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975146 DTDKYVQBFDCHNB-HDICACEKSA-N 472.102 5.719 0 40 JKAB CCOc1ccc2c(c1)[C@@H]1Oc3ccc(OCC)cc3[C@H]3Oc4ccc(OCC)cc4[C@@H](O2)N13 226319616 GEOHPUZDCZXFCE-PFBJBMPXSA-N 461.514 5.758 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3cc(C)ccc3c2-c2ccccc2)C[C@H]1c1ccc2nccnc2c1 226781405 NLTDDYMPEGKFBX-NDEPHWFRSA-N 471.564 6.159 0 40 JKAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)ccc1OCc1cccc(Cl)c1 245241978 VMLMMWGSJCHEAD-BRBXFIBJSA-N 486.058 6.330 0 40 JKAB C=CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C 253504461 GCBRMQBKDTZVIT-HXUZFPLRSA-N 472.666 5.855 0 40 JKAB biogenic,in-vitro COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)C3(c4ccccc4F)CCOCC3)C2)n1 257201686 AIOOLSUNUXDDPX-NRFANRHFSA-N 474.576 5.351 0 40 JKAB CCOc1ccccc1-c1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)[nH]n1 257293572 QQDKWMAPFVWBKY-DEOSSOPVSA-N 474.536 5.561 0 40 JKAB Cc1ccc(C(=O)N2CCC(COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)CC2)cc1 257310818 UGTDYDSPJURIEJ-UHFFFAOYSA-N 488.603 5.484 0 40 JKAB O=C(c1ccccc1Cn1ccnc1)N1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1 257317887 VLPDYRKLNXXSGV-HSZRJFAPSA-N 454.549 5.076 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1)NCCc1ccccc1 408544430 JCEGCDVZOUQTRC-UHFFFAOYSA-N 477.033 5.022 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3)ccc2Cl)c(C)c1 408546312 DTHMWVQSWNQKQW-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB COc1ccc(NC(=O)COc2ccc(CNc3cccc(Cl)c3)cc2Br)cc1 408554745 FGPZVWHHMNVYQG-UHFFFAOYSA-N 475.770 5.741 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccccc1 408559992 XOQHVJMDRQDHDE-RUZDIDTESA-N 482.989 5.535 0 40 JKAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc2c3c(cccc13)CC2 408560108 ATPKYZQLBDTYNS-UHFFFAOYSA-N 478.621 6.025 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1NC(=O)c1ccc(C)cc1 408562283 YRBRKGBBFCJPIL-UHFFFAOYSA-N 488.565 5.849 0 40 JKAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1C 408658452 VAQIOPSYRQVUCW-YWBKXGLFSA-N 499.394 5.048 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(F)cc3)n2)cc1C 408694035 HMEPMDROJVYYPR-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C)c(C)c3)cc2)c(C)c1 408695671 SWLWXDLLCTXEJJ-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704479 OAQJBAGKIFALTK-RUZDIDTESA-N 466.990 5.684 0 40 JKAB CC(C)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)OCC(=O)c1ccc(Cl)cc1 408736349 AYVZXWSRVXUOEN-RUZDIDTESA-N 463.961 5.039 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C(C)C)sc3c2)cc1 408749560 HOLKKGFNMCPTCW-UHFFFAOYSA-N 475.639 6.711 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1Cc1ccc(Br)cc1 408929437 ZJLPHVWYUXXRBH-KGENOOAVSA-N 463.331 5.121 0 40 JKAB O=C1N[C@@H](c2cccc(OCc3ccccc3Cl)c2)Nc2c1sc(=S)n2-c1ccccc1 408974577 BOGNNKQMWPYYQF-NRFANRHFSA-N 480.014 6.355 0 40 JKAB C[C@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccccc2)cc1 409003662 UAMQXZNCLWEFMU-CPJSRVTESA-N 460.574 5.791 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)N[C@H](C)c2ccccc2)o1 409005111 DKDYKMKPIMFITF-OLZOCXBDSA-N 452.363 5.486 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O 409098115 PKTSNKUCXYGNPT-LICLKQGHSA-N 452.757 5.738 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 409102063 XSSIKKASNHDSDK-IDUWFGFVSA-N 482.260 7.223 0 40 JKAB CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O 409104201 GNNCGUHRYIAPKG-LICLKQGHSA-N 483.302 5.066 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O[C@@H](C)CC)c(OC)c3)C2=O)cc1 409177591 AQHFMINFWHLFGY-VOMLJKFNSA-N 468.575 5.110 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(I)c1OCc1ccccc1 409182088 IAFFPLSCLROMSM-UHFFFAOYSA-N 479.745 6.144 0 40 JKAB COc1cc(CNc2ccccc2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409258972 WHLOWNLOEXSUMQ-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cc(C)ccc1C 409353044 GAMGUZFKJOYYIE-UHFFFAOYSA-N 460.603 5.686 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O)c1ccc(Cl)cc1 409360884 PKDQJOLZNFGUSM-RGVLZGJSSA-N 491.874 6.538 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1cc(C)ccc1C 409375460 LATZPQGEGFQCRQ-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 409411200 URQUCZGYTFSQSD-UHFFFAOYSA-N 477.405 5.224 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCn4ccnc4C(C)C)cc3)C2)c1 585279654 FHGPJPUHEOLYAL-NDEPHWFRSA-N 498.067 5.453 0 40 JKAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)NC(c2ccccc2)c2ccccc2)cc1 2037844374 UNCXANRCVUFOLN-VEIFUORISA-N 484.640 5.269 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2-c2ccc(OC)cc2)cc1 876382 QTJIUNQIQOYRRY-UHFFFAOYSA-N 452.580 5.063 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 884576 JODNOMRRYYVRTJ-UHFFFAOYSA-N 491.638 5.392 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccc(OC)cc3)cc2c1 884741 HLHWJMURLCXKNZ-UHFFFAOYSA-N 479.627 5.396 0 40 JKAB CCOC(=O)c1oc2cc(OC(=O)c3ccc(C)cc3)ccc2c(=O)c1-c1ccc(OC)cc1 1321439 UFXGZLOLEJHJCF-UHFFFAOYSA-N 458.466 5.173 0 40 JKAB biogenic COc1ccc(CNC(=O)[C@H](c2cccs2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 1353983 JQMPGYQKGLIDAO-VWLOTQADSA-N 494.613 5.591 0 40 JKAB COc1ccccc1NC(=O)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1371184 PVZDYJTXTQYNGV-UHFFFAOYSA-N 455.558 5.430 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1ccccc1I 1453039 HBGFCLLCUIZHCK-UHFFFAOYSA-N 454.720 5.244 0 40 JKAB CCOc1cccc2c1N(C(=O)COc1ccc(F)cc1)C(C)(C)c1ssc(=S)c1-2 2068835 GEFUOHMQPSJUDS-UHFFFAOYSA-N 461.605 6.405 0 40 JKAB Cc1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2C(=O)c2ccccc2)cc1 2077936 DSPPTSNDSBAXFK-UHFFFAOYSA-N 457.533 6.331 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@H](C)C2 2093100 HLCXSQFKJJJDDE-NWDGAFQWSA-N 456.391 5.762 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1 2228089 SVMMXUFBXKREDW-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccnc4Cl)c(Cl)c3N2)cc1 2252326 LBWJAXYAODMWRX-KBPBESRZSA-N 486.281 5.506 0 40 JKAB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1-c1ccc(Cl)c(Cl)c1 2291166 BHSKSCQXYVDZAW-UHFFFAOYSA-N 480.399 6.083 0 40 JKAB C[C@@H](C(=O)N[C@@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 2360786 XJXSZQGJYWPFMH-KMRXNPHXSA-N 474.560 5.438 0 40 JKAB CCCSc1nc(SCC(=O)NCc2ccccc2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2398034 CVVMHNOSPMPOLA-DEOSSOPVSA-N 487.716 5.843 0 40 JKAB CSc1nc(NCCc2ccccc2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 2427815 LWLMNWSVODVOHO-UHFFFAOYSA-N 478.687 6.591 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)Cc4ccccc4)c3)nc2c1 2592833 YQQJXDNXKKCBQV-MRXNPFEDSA-N 478.017 6.717 0 40 JKAB O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 2637419 BMRPCYMQZWNDRY-UHFFFAOYSA-N 496.941 5.022 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)c3ccc(-c4ccccc4)cc3)c2C(=O)OC)cc1 2889729 NPMLLRSBOXOFBB-UHFFFAOYSA-N 457.551 6.520 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4Cl)cc3N2)cc1 3011664 QHUJRBDZBVFPTD-WMZOPIPTSA-N 450.848 5.458 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)n1N 3283350 IEBPAZDLXCPGHT-UHFFFAOYSA-N 498.033 5.203 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3cc(Br)c(Br)s3)sc2C)cc1 3283778 BVFYSFNUXXPDGZ-UHFFFAOYSA-N 488.226 5.966 0 40 JKAB CCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1c(CC)cccc1CC 3294773 ZAURBQRWPNVIQV-UHFFFAOYSA-N 477.461 5.984 0 40 JKAB O=C(Nc1cc(Cl)ccc1N1CCCCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3343188 IAIPVMUQGLZNOE-UHFFFAOYSA-N 450.810 6.620 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCn3nnc4ccccc4c3=O)n2Cc2ccccc2)cc1 3364991 ZVDUUCUAQJYDBX-UHFFFAOYSA-N 482.613 5.146 0 40 JKAB CC(=O)Nc1ccc(SCc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)cc1 3436958 XWMGBNVBZVKSJT-HSZRJFAPSA-N 470.388 6.308 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCSc3ccc(Cl)cc3)o2)c1 3448770 ZYQXAIFNIIBSFK-UHFFFAOYSA-N 484.068 5.305 0 40 JKAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)N(C3CCCCC3)C3CCCCC3)nnc12 3544136 CYWCRFRBAAFAGY-UHFFFAOYSA-N 481.666 5.040 0 40 JKAB CCCCn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nc2cc(S(N)(=O)=O)ccc21 6079586 ZGGGYLMYSSRXSL-UHFFFAOYSA-N 479.627 5.126 0 40 JKAB O=C(Nc1ccccc1)c1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 8438366 HPAUFRFSOLEZJF-UHFFFAOYSA-N 462.578 6.479 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)cc1 8606598 MPVVOWVPNTWYKM-OAQYLSRUSA-N 455.558 5.425 0 40 JKAB aggregator Brc1ccc(-c2nnc(CSc3nnc(C4CC4)n3Cc3ccccc3)o2)s1 8723733 AWHPAVNALBWYLO-UHFFFAOYSA-N 474.409 5.370 0 40 JKAB COc1ccc(OCCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8756112 XGWIOTMYHWGURM-FQEVSTJZSA-N 473.548 5.564 0 40 JKAB COc1cccc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccc(C)cc2)c1 8768657 JLOXFSMCRBBOHR-UHFFFAOYSA-N 496.585 5.594 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3ccc(I)cc3)o2)cc1 8812505 GSKVBTVBCWTHIE-UHFFFAOYSA-N 450.345 5.931 0 40 JKAB Cc1cccc(C)c1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 8843112 MLTBGAKWMHHVCH-UHFFFAOYSA-N 470.594 5.951 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1 9062205 AZTRVCJUYDXYPY-NTCAYCPXSA-N 460.946 5.763 0 40 JKAB COc1cc([C@H]2N(Cc3ccccc3)c3ccccc3-c3nc4ccccc4n32)cc(OC)c1OC 9088064 DLVQTIYHZKKUTH-PMERELPUSA-N 477.564 6.296 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4Cl)nn32)cc1 9158128 FAPVNSQIWDTCJT-WTMADIKRSA-N 485.975 5.738 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4cccs4)cc3n2)cc1 9190243 RNHDUGLCLDQPNZ-UHFFFAOYSA-N 470.023 5.605 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)c(C)c1 9236998 CLXXGEGHPOQYQU-VXKWHMMOSA-N 476.005 5.613 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(Br)c(Cl)c2)o1 9261160 QFQIPASKCRTZPT-UHFFFAOYSA-N 482.787 5.412 0 40 JKAB Cc1cc(N2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCCC5)ccc1Br 9307987 VBMZNWFIEAYPBD-UHFFFAOYSA-N 460.755 5.753 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 9345540 VIPVGUQBJJVGMS-FCHUYYIVSA-N 465.003 5.928 0 40 JKAB COc1ccccc1-c1c[nH]nc1-c1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1O 9409529 RKUOYWGWIFRHJN-UHFFFAOYSA-N 462.374 5.732 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9470504 CWYSBJFXLMKKQW-QFIPXVFZSA-N 464.027 5.129 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(CC)cc2)nc1C 9592291 FBTLQQLEHUVPRR-HXUWFJFHSA-N 492.528 5.186 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1-c1ccncc1 9635486 KMACTXWGLNGUDZ-INIZCTEOSA-N 474.615 5.406 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@@H]3CCCC[C@H]3C)nnc2-c2ccccc2OC)cc1 9669795 ZSASFJUBVOHTJP-XMSQKQJNSA-N 480.634 5.129 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2)N(c2ccc(Br)cc2)C3=O)cc1 9679030 ZUZNHALOYHLJOV-HSZRJFAPSA-N 460.331 5.598 0 40 JKAB COc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)s2)cc1OC 9727024 AFWWKLRUQCEJQH-QGZVFWFLSA-N 479.627 5.765 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)Nc2ccc(Cl)cc2)c(C)c1 9745829 NBXLUVZVXGLZEM-NRFANRHFSA-N 464.031 5.020 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9798490 OREFPJSAKARBGE-MRXNPFEDSA-N 470.576 5.469 0 40 JKAB O=C(c1ccccc1Cl)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1 9907521 XBVYVLVDLPURHY-UHFFFAOYSA-N 453.880 5.122 0 40 JKAB Cc1ccc(C)c2sc(N(Cc3ccncc3)C(=O)CCCS(=O)(=O)c3ccccc3)nc12 10254375 GBKAKPCZFAEXMS-UHFFFAOYSA-N 479.627 5.095 0 40 JKAB Cc1ccccc1NC(=O)c1nnn(-c2ccc3noc(-c4ccc(Br)cc4)c3c2)c1C 11692861 YSERCDYRUXZXMN-UHFFFAOYSA-N 488.345 5.707 0 40 JKAB CC[C@H](C)c1ccc(-c2csc(NC(=O)c3cc(Cl)c(OCC(N)=O)c(OC)c3)n2)cc1 11810401 CQSHYRYLZQUGDH-ZDUSSCGKSA-N 473.982 5.102 0 40 JKAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3c(F)cccc3Cl)cc2O)cc1OC 11866293 BWMAEEHHLMRGKU-UHFFFAOYSA-N 481.911 5.487 0 40 JKAB biogenic CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1 12136275 AVURNHNYHMXCAU-UHFFFAOYSA-N 491.705 5.232 0 40 JKAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1Cl 12462305 FJHIONDNNNLIEX-DEOSSOPVSA-N 452.938 5.267 0 40 JKAB Fc1ccc2nc(-c3ccc(Br)cc3)nc(SCc3c(Cl)cccc3Cl)c2c1 12487954 HTPRYHAQNWDAED-UHFFFAOYSA-N 494.216 7.798 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1c(C)cc(C)nc1C)c(C)n2C(=O)c1ccc(Cl)cc1 12516384 NEBCFDFBXXRVMF-UHFFFAOYSA-N 475.976 5.802 0 40 JKAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 12553128 IYLXEKZVEMPQBB-SFHVURJKSA-N 499.036 5.104 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)Nc4ccc5c(c4)NC(=O)[C@H](C)O5)cc3)sc2c1 12555849 IVYYKJHUDXLLQG-CVEARBPZSA-N 472.570 5.430 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 12575374 WKEHJHQWLQZFHS-HHQODBOJSA-N 483.162 9.158 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N3CCC[C@H]3c3cc(OC)ccc3OC)o2)cc1 12643100 YCYWOBJAPLMNAL-QFIPXVFZSA-N 496.633 5.056 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12)OCc1ccc2c(c1)OCO2 12716351 MFMDGEFNVYRKBS-UHFFFAOYSA-N 466.465 5.139 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)N3CCC(C(=O)NCC(C)C)CC3)cc12 12774744 REVJETFZMPUWOO-UHFFFAOYSA-N 492.567 5.039 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](Cc3ccccc3)N1C(SCc1ccccc1Cl)=N2 12951582 NAJYYYPUHNROAJ-OAQYLSRUSA-N 492.000 5.492 0 40 JKAB CC[C@H](C)c1ccc2nc(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)sc2c1 13014578 AWULPTHIEBCSRR-NRFANRHFSA-N 481.665 7.847 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C 13024382 JNVPCVJDPLZXKD-HHHXNRCGSA-N 483.616 5.127 0 40 JKAB C[C@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CC[C@@H](C)C3)c1cccc2ccccc12 13031790 WULGPWNECRHHSW-MOPGFXCFSA-N 472.658 5.975 0 40 JKAB Cc1ccc(Cn2cc(C(=O)Nc3ccccc3N3CCOCC3)c(-c3ccc(C)cc3)n2)cc1 13116998 UVOIKNCIGABFJM-UHFFFAOYSA-N 466.585 5.304 0 40 JKAB O=C1c2ccccc2N2C(=O)CC[C@]2(C(=O)Oc2c(Cl)cccc2Cl)N1Cc1ccccc1 13145881 AFXGHQFCVFYLSC-VWLOTQADSA-N 481.335 5.078 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2)c(OC)c1 13497864 WQDZPFJJZGTVPT-SANMLTNESA-N 478.614 5.141 0 40 JKAB CCOc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498126 PJJFERYHQCBQHT-SANMLTNESA-N 480.605 5.662 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500676 MAPBGMKPPIUUNK-SANMLTNESA-N 492.668 5.560 0 40 JKAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 13511946 UQKHXXIFTXJVDW-FSSWDIPSSA-N 453.325 5.353 0 40 JKAB COc1ccccc1N(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1ccc(C(C)(C)C)cc1 13688060 NSJVBYZBBPDJFL-UHFFFAOYSA-N 454.570 5.990 0 40 JKAB Cc1coc2cc3oc(=O)c(CCC(=O)N4CCC(c5nc6ccccc6[nH]5)CC4)c(C)c3cc12 13728802 LWDQAXFZUWWZKF-UHFFFAOYSA-N 469.541 5.371 0 40 JKAB CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1[C@@H](C)Oc1ccccc1 13850207 LYEGBBYOOFXQQW-CYBMUJFWSA-N 451.379 5.476 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1NS(=O)(=O)c1ccccc1 13896716 MPASUKXWCKUCJH-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB COc1ccccc1C(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 13940654 YZVVFZLSADECLG-YDIZGYSASA-N 491.418 7.439 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1Cl 14277716 JRTJWHJQUGKLQL-UHFFFAOYSA-N 476.747 6.484 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1C(=O)N1CCC(C)CC1 14396495 ARMGYMJRINBKMR-UHFFFAOYSA-N 496.654 5.519 0 40 JKAB CCCCc1ccc(NC2=C[C@H](c3ccc(OC)c(OC)c3)N(c3ccc(CCCC)cc3)C2=O)cc1 15305115 QGWOYLUXENZJHW-GDLZYMKVSA-N 498.667 7.473 0 40 JKAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@H](c2ccc(Cl)c(Cl)c2)N1 15906108 OTPVHKARYSYPIB-NRFANRHFSA-N 452.366 6.526 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OC(=O)c1ccccc1 15946375 ZHBZGWVRNMBUAB-HSZRJFAPSA-N 477.586 5.171 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 15978096 FGYNWDDVMWPICQ-YVHKJVDXSA-N 486.033 6.778 0 40 JKAB CCOc1ccc2nc(NC(=O)Cc3csc(NC(=O)Nc4ccc(Cl)cc4)n3)sc2c1 16047480 QTJLDQBZOKPANJ-UHFFFAOYSA-N 487.994 5.630 0 40 JKAB COc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1Br 16226699 GNOWLBPPNCICMY-UHFFFAOYSA-N 471.376 5.164 0 40 JKAB Cc1cc(Br)cc(Br)c1NC(=O)Nc1cccc(C(F)(F)F)c1 16269479 FYPAGKCQYDJFSF-UHFFFAOYSA-N 452.068 6.183 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2Cl)CC1 16574928 SAWXKCLEHJLOOD-XBXARRHUSA-N 480.823 5.603 0 40 JKAB C[C@H](Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1)c1ccccc1 16757955 RMQZMVUYQFNRLJ-SFHVURJKSA-N 486.438 7.703 0 40 JKAB CC(C)Oc1ccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 20110994 NOKLUWQBDXWQCM-UHFFFAOYSA-N 487.021 5.291 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccc(-c2ccc(Br)cc2)o1 20139842 GLSQZLPOOZLCLN-UHFFFAOYSA-N 472.722 6.367 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448619 YQVSZCVTVJEJDU-CQSZACIVSA-N 491.396 5.394 0 40 JKAB Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1NS(=O)(=O)c1ccccc1 20492608 HZRTZAKGLVSCBQ-MHZLTWQESA-N 470.594 5.624 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3n2)cc1Cl 20610837 YOAFFYXJDSPMLH-GXDHUFHOSA-N 470.916 5.994 0 40 JKAB O=C1/C(=C/NC[C@@H](c2ccco2)N2CCCCCC2)c2ccccc2C(=O)N1c1cccc(Cl)c1 20675764 IHXTVRAGZVAEAN-GRBCXPRBSA-N 490.003 5.668 0 40 JKAB CC[C@H](C)N(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22256170 FLUNPANPDZGRHI-RBBKRZOGSA-N 462.594 5.097 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1C(=O)N1CCC(C)CC1 26118620 PCGBDKRAMZRZNF-UHFFFAOYSA-N 453.029 5.043 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1C(=O)N1CCC(C)CC1 26119246 YIPMVISBEWVRRP-UHFFFAOYSA-N 496.654 5.874 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 30750989 HQYXDPVURCUYTE-QHCPKHFHSA-N 482.602 5.217 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 30857696 XLMHFDSZSRLOIN-XMMPIXPASA-N 450.604 5.075 0 40 JKAB CCSc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 30870758 BVCAIJHXCRDLRJ-MRXNPFEDSA-N 487.474 5.286 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1Cl 32691577 QSBCFVDFCNTSNI-UHFFFAOYSA-N 496.057 6.019 0 40 JKAB COc1ccc(-n2c(SCc3nc(-c4ccccc4OC)oc3C)nc3ccccc3c2=O)cc1 32984702 KLJRZQMPAIHPEV-UHFFFAOYSA-N 485.565 5.659 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc2Cl)c(C)c1 33663651 PBLOMIFUBCCLFV-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB O=C1N=C(O)/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccco1 33759600 RLWSMWLJIBXVKE-YBFXNURJSA-N 499.292 5.263 0 40 JKAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S 35039744 MDSCVNKMBLRADM-DISPHTKASA-N 470.399 6.098 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(C)c3C)cc2)c(C)c1 44902812 BYZLOVCESGMRGA-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)c(C)c1)c1cccc(C)c1 57428622 LIPVMZDMXXUIKG-UHFFFAOYSA-N 467.591 5.348 0 40 JKAB COCCn1cc(-c2csc(NC(=O)Cc3nc4c(C)cc(C)cc4[nH]3)n2)c2ccccc21 57775335 ISXANLRVVGMAAO-UHFFFAOYSA-N 459.575 5.086 0 40 JKAB C[C@H](OC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)c1ccc2c(c1)Nc1ccccc1S2 57997314 OYAVKGVCSNCLOY-INIZCTEOSA-N 458.539 5.462 0 40 JKAB Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)NCc4ccc(C(C)C)cc4)CC3)n2)cc1 71326331 LZOGVWVDKKTXLL-UHFFFAOYSA-N 495.627 5.763 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3cccc(OC)c3)C2)cc1 79112548 NTITVWKAFOMIRX-LJQANCHMSA-N 455.308 5.051 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1cc(Br)c(O)c(Br)c1)CC2 89866551 MOCUWLYUEDXMMG-XFFZJAGNSA-N 475.136 5.650 0 40 JKAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OC(C)C)cc2)cc1 96114105 YOUWZPCGBRZDPP-ZEQKJWHPSA-N 471.509 5.120 0 40 JKAB biogenic COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)OCC(=O)N2CCCc3ccccc32)cc1 96481677 SYYKTQIGVLCASD-SDXDJHTJSA-N 493.563 5.084 0 40 JKAB COc1ccc(/C=C2/N=C(SCc3noc(CC(C)C)n3)N(c3cc(C)cc(C)c3)C2=O)cc1 96991435 XXKDQXYYIVZMAV-HYARGMPZSA-N 476.602 5.571 0 40 JKAB COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn(Cc4ccccc4)c(=N)c32)cc1 101093038 MNCUBDLRZUGKDA-VWLOTQADSA-N 475.552 5.199 0 40 JKAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 101167438 LWODHHPUMNDSQK-FSSWDIPSSA-N 453.325 5.353 0 40 JKAB COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)c1 102742548 IBYZXIMWJRVOOK-FUPPJEDESA-N 499.350 5.062 0 40 JKAB Cn1c(=O)c(C(=O)C[C@@H](c2ccco2)N(c2ccccc2)c2ccccc2)c(O)c2ccccc21 104827709 AFIBCUXGJXQIQU-DEOSSOPVSA-N 464.521 5.990 0 40 JKAB CCOc1cc(CNc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1 107027350 BRPREDPGMBTCQT-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB CC(=O)O/C(C)=C1\CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 123404729 JMQKTPZTDQXLKF-WBBYGQODSA-N 460.611 5.340 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 139026950 PCFQXDVZNXZSOL-UHFFFAOYSA-N 456.517 5.961 0 40 JKAB COc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1 216365700 ZBKUCYUQSDPKJK-AWEZNQCLSA-N 495.384 5.209 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1 216373075 PZRJHEFFAVZFBG-UHFFFAOYSA-N 491.034 5.295 0 40 JKAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 216412461 XGGOSCGVRVILRQ-UHFFFAOYSA-N 493.629 5.275 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222630042 LEGXNRWNUBDUPE-MUUNZHRXSA-N 491.075 5.912 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc2Cl)c1 222934278 RLZNODXGJYNWAI-GOSISDBHSA-N 483.033 5.819 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 223136338 BMZIAIGXYXWMOF-OAQYLSRUSA-N 481.489 5.949 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1C(C)C 223364486 SKIKLVKZHFOOFL-OAQYLSRUSA-N 474.667 5.167 0 40 JKAB O=C(NCc1ccccc1Cl)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223365699 HHXHVLKMSQKMGX-LJAQVGFWSA-N 499.010 5.805 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCCC1=CCCCC1)c1ccccc1 223417134 JYPSXARJCSSANA-VWLOTQADSA-N 453.026 6.073 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)c1 223515791 MTVBWSQMEQYTGE-XZOQPEGZSA-N 490.972 5.261 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccccn1 223526265 UFRVEQLTXOQEHZ-GOTSBHOMSA-N 468.611 5.050 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 223749905 RKQNTMUHNUYDPY-HSZRJFAPSA-N 477.070 5.306 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223788292 WFGCIFLKKFZZQB-XZOQPEGZSA-N 475.643 5.521 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1 223883614 SCNONCPRZCENGE-RBUKOAKNSA-N 459.438 5.149 0 40 JKAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)no1 223986473 GDUOSBYRACIFRZ-XMMPIXPASA-N 461.606 5.729 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 224123601 ZYPKRFXZOKZYND-QGZVFWFLSA-N 477.468 5.182 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 224342977 LNIAXKNYBBTUJL-INIZCTEOSA-N 485.452 5.555 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224349695 WBLPMBQAFWVAIO-CQSZACIVSA-N 490.258 6.032 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224353593 JSZCDBWPUOHTDZ-SFHVURJKSA-N 481.489 5.974 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 224393732 QWHLUKFEGAVECM-DEOSSOPVSA-N 475.004 5.504 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(Cl)c1 224439911 JPVKJLCNVONUNU-HXUWFJFHSA-N 487.880 5.824 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224447055 XIAXGOPJWHLZEU-DNQXCXABSA-N 463.965 6.620 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1)c1ccccc1C 224507262 MPPBOXKFSVFMSD-VWLOTQADSA-N 464.631 5.459 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 224791505 GERRRXNIFJBXDX-OAHLLOKOSA-N 470.985 5.238 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)c(OC)c1 224795228 QRFGYHHQVLCBRE-OALUTQOASA-N 476.421 5.100 0 40 JKAB Cc1cc(C)c(N(Cc2ccc(C(=O)NCCOc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c(C)c1 224826363 VIAKGHOHZQDQNJ-UHFFFAOYSA-N 494.657 5.004 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 224844506 LLIOSJCTPOZQFZ-NRFANRHFSA-N 469.840 5.769 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)c1 224855356 BOZLUIYQQNUHMG-DQEYMECFSA-N 462.619 5.583 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)N1CCN(c2cccc(Cl)c2)CC1 224880091 RPIGRGDINUVPSI-UHFFFAOYSA-N 474.786 5.039 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(SCc3ccccc3F)s2)c(I)c1 225032890 MAFZLTRMPIVRKM-UHFFFAOYSA-N 485.347 5.135 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225034466 XFGSFQKRJFQVDO-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)N[C@H](C)CC)cc1OCC 225044101 LEQSEAQLXUSGTD-FGZHOGPDSA-N 468.638 5.057 0 40 JKAB Fc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225051358 BXWLUTRDKAPXEM-CLJLJLNGSA-N 471.605 5.486 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225087020 QWSSPBGXIMCFQW-MUUNZHRXSA-N 476.705 6.481 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225161183 VTSPZBORFOWODA-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225247084 JEULPGIPXGQJCF-HHHXNRCGSA-N 477.048 6.196 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(C)cc1 225317010 YCHRGWIHKZUJDX-HHHXNRCGSA-N 480.649 5.419 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 225364410 OBXPOKRIIVJKMY-QFIPXVFZSA-N 497.488 5.569 0 40 JKAB O=C(COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1)N1CCCCC1 225581885 ROLFXWREVMNLSP-UHFFFAOYSA-N 491.415 5.072 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1)Nc1ccccc1F 225616398 KIQSDKKFNVKVHL-FTJBHMTQSA-N 485.588 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 225643124 MVROPGNREHBMFW-HRAATJIYSA-N 451.007 5.293 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 225747466 VPUUDGCMVQYDOR-YCRPNKLZSA-N 469.384 5.233 0 40 JKAB C[C@@]1(C2CCN(C(=O)c3ccccc3-c3ccccc3C(=O)O)CC2)CN(Cc2ccccc2)C(=O)O1 257341352 ZJYZVEVGGZBDMY-PMERELPUSA-N 498.579 5.315 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 408531329 MTQRNZNETCPWEL-LBPRGKRZSA-N 481.323 5.052 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)c1C 408536085 YAICGPIEBCVOOZ-HMAPJEAMSA-N 494.657 6.279 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1NC(=O)c1cccc(Cl)c1 408556628 IUSKCSPHFLQUKK-UHFFFAOYSA-N 487.021 6.224 0 40 JKAB CCc1s/c(=N\C(=O)C(c2ccccc2)c2ccccc2)n(CC)c1-c1ccc(Cl)c(Cl)c1 408563632 VXPOIJATJSCONI-IKPAITLHSA-N 495.475 7.365 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3c(C)ccc4nsnc34)o2)cc1Cl 408573166 MKYCHTPKZMCELL-JXMROGBWSA-N 468.991 5.748 0 40 JKAB Cc1ccccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)Nc1cccc(Cl)c1C 408578777 MDQOKHSWMMFOKX-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)Cc2cccc(Cl)c2)cc1 408587627 SOBAGJQBTQCTPK-UHFFFAOYSA-N 485.049 5.910 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1)N1CCCCC1 408597559 ZGTZPCPMUVYBHY-UHFFFAOYSA-N 485.993 5.951 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C1=O)Nc1ccc(Cl)cc1 408600559 DHTWVRFJUIIKTM-VXLYETTFSA-N 474.872 5.553 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Br)cc3C)cc2)cc1Cl 408603862 DFTBTNZHQGMLIN-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB COc1cc(CNc2cccc(C(=O)O)c2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1 408612532 SCRQHLSGXADOTB-UHFFFAOYSA-N 475.328 5.330 0 40 JKAB CCc1nc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)C(=O)O)n[nH]1 408631340 HTXWUZFPJBWMSB-IUXPMGMMSA-N 484.792 6.124 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2C)cc1 408667017 IRVGTAUBBAGRCJ-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1C(F)(F)F)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408670064 XVHMHXMZYJLCQA-TUUBTQOTSA-N 488.292 5.803 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2C)cc1 408674988 OFOYZVKCBZWEJQ-UHFFFAOYSA-N 482.602 5.165 0 40 JKAB CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408687287 UBURXGCDHAGMFZ-RTBURBONSA-N 477.775 5.546 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Br)cc3)n2)c1C 408700242 ZYNNSGFWGGAJCU-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704927 VTKLJEXSNWODQV-MHZLTWQESA-N 479.045 6.491 0 40 JKAB O=C1S/C(=C\c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N1c1ccccc1 408814119 ROCHKZYKWGMBQZ-MOSHPQCFSA-N 456.350 6.813 0 40 JKAB O=C(CSCc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408926176 PUVQWGLZGQBALJ-UHFFFAOYSA-N 481.426 5.666 0 40 JKAB CCOc1c(Br)cc([C@@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1OC 408975426 KATSXYLOIXUBRG-KRWDZBQOSA-N 492.420 5.292 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(C)cc2)N[C@H]1c1cccc(Cl)c1Cl 408989480 KURNUUHZWJXOBP-NRFANRHFSA-N 492.428 5.511 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccc(Cl)cc1 409033914 GBELAKYUBKVLHT-JCMHNJIXSA-N 479.001 5.922 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1 409063396 BDNXPVJCFLHPJN-WGOQTCKBSA-N 466.512 5.959 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O 409089450 NSQIXLZBAAYZRD-LBFZPMSMSA-N 484.332 5.309 0 40 JKAB Clc1cccc(COc2ccc(Cl)cc2CNc2ccc(Oc3ccccc3)cc2)c1 409114037 PMRNYPBAMFTIMF-UHFFFAOYSA-N 450.365 7.977 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 409134028 RNVOQOJTIDXGIB-UHFFFAOYSA-N 450.564 5.433 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccccc1F 409136417 UNHYLEFICHFPBQ-UHFFFAOYSA-N 478.789 7.140 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 409147802 ZHQYAZFQMCGUHT-HSZRJFAPSA-N 485.964 5.873 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2cccc3ccccc23)C(=O)N1CC1CCCCC1 409148450 ZEINYORZHKQEGD-YZSQISJMSA-N 457.595 7.035 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(Br)cc3F)c2)o1 409179155 KMCMOIPBXQGMLM-UHFFFAOYSA-N 480.673 5.110 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)ccc1OCc1ccc(F)cc1 409208402 BJOIDYGEIHJQQJ-NXUSMQHESA-N 487.549 5.181 0 40 JKAB COC(=O)c1cc(-c2ccc(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)o2)ccc1Cl 409354400 DVCIQKAAEWMWKJ-ODLFYWEKSA-N 474.321 6.281 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(Br)cc3)[C@](O)(C(F)(F)F)[C@H]2C1 409358410 SWVVDKQGFXPIOW-FRIZHTMISA-N 461.322 5.364 0 40 JKAB Cn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1 409362016 QWRXBIBCBSNKBN-UHFFFAOYSA-N 453.420 5.286 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409411560 JFMOYUKIWRXLMY-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCCN1CCCCCCN(C(=O)c2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581975 GWWLGTPZQYROHZ-VPUSJEBWSA-N 462.634 5.945 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@@H](c4cccc(Cc5ccccc5F)n4)C3)CCOCC2)cc1 2037846308 WNSJBPWGQZLAEV-XMMPIXPASA-N 472.604 5.574 0 40 JKAB Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc(-c3ccc4c(c3)OCO4)ccc12 661408 GVXRFMIEJZELSH-UHFFFAOYSA-N 468.332 5.289 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3)c2[C@H](c2ccc(Cl)cc2)N1c1cccc(C(F)(F)F)c1 843893 WXYOEIDFZJGSCN-QFIPXVFZSA-N 453.851 6.499 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 865710 MYROBHIBQCDNCN-IUODEOHRSA-N 471.302 5.620 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)Nc2ccccc2Cl)c1C 871308 CGMXOTPODWWNQN-UHFFFAOYSA-N 472.950 5.075 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc12 940628 ZRMCLINTLSFTFV-UHFFFAOYSA-N 471.534 6.231 0 40 JKAB O=C(CSc1nnc(CNc2cccc(Cl)c2)o1)Nc1c(Cl)cc(Cl)cc1Cl 976123 OLJRDSCCFIODFB-UHFFFAOYSA-N 478.188 6.026 0 40 JKAB O=C(COC(=O)c1ccccc1)c1ccc(Oc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)cc1 991374 ARNVGIGQCJGYIH-UHFFFAOYSA-N 494.499 5.558 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCc2ccccc2C1 999626 VEBWMBOGKXONRE-QZTJIDSGSA-N 460.887 5.395 0 40 JKAB COc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(OC)c(OC)c4)=NN3C(=O)c3ccco3)cc2c1 1301435 JOGFGZIHYXWJTC-NRFANRHFSA-N 491.931 5.499 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(CC(=O)c2cccnc2)c2cc(Br)ccc21 1320462 GRWDVTDLXRNPGV-AREMUKBSSA-N 493.401 5.283 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3ccc(Cl)cc3C)c(C(=O)Nc3ccc(F)cc3)sc2n1 1320858 XRBGBMZQHJUDGO-UHFFFAOYSA-N 498.967 5.314 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4 1339565 RYPBLZVANDTSIW-UHFFFAOYSA-N 479.631 5.143 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1cccs1 1369116 JTNNRDXPPTXNJB-HOTGVXAUSA-N 457.949 6.128 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374121 XUVZDHQZSBNLCJ-VWLOTQADSA-N 488.636 5.130 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4F)c3)nc2c1 1866346 TXWPCISGROXUKV-AWEZNQCLSA-N 481.980 6.928 0 40 JKAB Cc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cccc(C)c4)c(C(F)(F)F)oc3c2)cc1 1904820 IFZTZAASKCZUOA-UHFFFAOYSA-N 454.400 6.440 0 40 JKAB CC(C)C[C@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O 1909285 ITXLENKRCIZDQK-HSZRJFAPSA-N 474.944 5.220 0 40 JKAB Cc1ccc(Oc2coc3cc(OCC(=O)Nc4c(C(C)C)cccc4C(C)C)ccc3c2=O)cc1 1913242 UCRQSFNXNAKNPH-UHFFFAOYSA-N 485.580 7.158 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 2057947 VXMLHSUMGVJATC-UHFFFAOYSA-N 459.336 6.622 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1CC1CCCCC1)CCCC3)c1ccc(Cl)cc1 2081395 NJGATLIYWIBHSU-UHFFFAOYSA-N 487.090 6.546 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1cccc(COc2ccc(Cl)cc2)c1 2105572 XPRSBEQIHISWKE-UHFFFAOYSA-N 476.359 7.056 0 40 JKAB O=C(NCCCc1ccccc1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1 2113434 HJCLPNJBJMIBSU-UHFFFAOYSA-N 484.397 6.508 0 40 JKAB biogenic Clc1ccc(COc2ccc(CNn3cnnc3SCc3ccccc3Cl)cc2)cc1 2145704 OOGGUMODJIBXEP-UHFFFAOYSA-N 471.413 6.200 0 40 JKAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)[C@H](C)CC)c12 2148673 WXMGRRDQNZMHPV-NIYFSFCBSA-N 499.629 5.051 0 40 JKAB biogenic CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 2296344 VCYUQBBWVZLXJB-TVNKHIRZSA-N 475.588 6.101 0 40 JKAB aggregator CCSc1nc(N2CCC(Cc3ccccc3)CC2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2416295 DGMOINQPWPJZCF-SANMLTNESA-N 467.704 6.504 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCOC(C)C)ccc1OCC(C)C 2417603 MWYUNZBKPLZJJP-SANMLTNESA-N 493.600 5.505 0 40 JKAB COC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccc(Cl)cc2)S1 2425560 ZZZINZQMEKMGAP-OAQYLSRUSA-N 459.980 5.065 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 2454231 QGDPMFGCCNWMAK-UHFFFAOYSA-N 488.613 5.511 0 40 JKAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2543392 ZBUJTWSXDASMSC-UHFFFAOYSA-N 483.195 7.247 0 40 JKAB C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2623680 JXNFHCKYRWOWIN-LBPRGKRZSA-N 466.916 5.936 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c(C)n1C[C@H]1CCCO1 2649949 WJZMADOLDVHBAF-JOCHJYFZSA-N 487.625 5.017 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)c3nc(-n4nc(C)cc4C)ccc3Cl)cc2)cc1 2654927 GNIMMBHLCRJXJR-UHFFFAOYSA-N 462.937 5.981 0 40 JKAB COc1ccccc1NC(=O)c1ccccc1NC(=O)COc1ccc(C(=O)c2ccccc2)cc1 2663230 OIAHCFMWICJDEU-UHFFFAOYSA-N 480.520 5.196 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c(C)n1CCc1ccc(F)cc1 2665217 GIASLIKQCNLOKY-UHFFFAOYSA-N 483.012 5.911 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C(C)C)cc1)cn2Cc1ccc(F)cc1 2694424 DDBNNZXABKGRES-UHFFFAOYSA-N 479.573 5.544 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C)c(NS(=O)(=O)c3ccccc3)cc12 2710474 IWAIFRCPCCILBR-UHFFFAOYSA-N 462.571 5.533 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1F 2715919 YMEJPBBMCUBCOD-UHFFFAOYSA-N 459.502 5.310 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(OC)c(Cl)c4)cc3N2)cc1 3011585 OCGZAVYJRUMVLT-APWZRJJASA-N 480.874 5.466 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(SC(F)F)cc1)c1ccccc1 3222565 YVSVSXUNTFPOQS-UHFFFAOYSA-N 454.527 5.619 0 40 JKAB COc1cc(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)cc(OC)c1OC 3247425 JAUDFGBACSEBBJ-UHFFFAOYSA-N 460.935 5.037 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)Nc1c(F)cccc1F 3258449 SYNAAGUEAJHVGQ-UHFFFAOYSA-N 475.586 5.461 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)c1ccc(Cl)s1 3280650 ITIWPHFESFELEK-UHFFFAOYSA-N 457.983 6.017 0 40 JKAB CCOc1ccccc1Nc1nnc(S[C@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)s1 3320581 CZSPRDPFJZENFE-DEOSSOPVSA-N 475.639 7.014 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nnc(CN4CCCCC4)n3Cc3ccccc3)[nH]c(=O)c2c1C 3342998 PRDKNNQJGVWEOJ-GOSISDBHSA-N 494.690 5.080 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Oc1ccc(F)c(Cl)c1)C(c1ccccc1)c1ccccc1 3411149 OAWJAMCNQZGACC-SANMLTNESA-N 487.958 5.944 0 40 JKAB CC(C)c1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1 3419491 FDOUNVGUNGTWOE-UHFFFAOYSA-N 485.031 7.169 0 40 JKAB Cc1ccccc1C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(C(C)C)cc1 3653740 INKZLENCNSKHJU-UHFFFAOYSA-N 467.568 5.322 0 40 JKAB CO[C@]12C(=Nc3ccccc31)[C@@H](c1ccccc1)[C@@H](c1ccccc1)[C@@]21C(=O)c2ccccc2N1C 4043775 FKMVZEYQIQFFGM-HXUAJKRBSA-N 470.572 6.267 0 40 JKAB CO[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@H](C)C1=O 5014954 KGBLDPDOHCHVMI-MGOVQYSPSA-N 456.755 8.082 0 40 JKAB COc1ccc(-c2cc(-c3cccs3)nc3sc4c(=O)n(-c5ccccc5)nnc4c23)cc1 8386922 TWJXRPGPTAJQPI-UHFFFAOYSA-N 468.563 5.795 0 40 JKAB C[C@@H]1CCCCN1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 8396951 CFCHBYKFWTZNKF-GFCCVEGCSA-N 467.289 5.192 0 40 JKAB CC[C@H](C)Cc1c(C)sc2nc(SCc3nc(-c4ccc(OC)cc4OC)no3)[nH]c(=O)c12 8750477 IMNRBMZQTDJLAR-LBPRGKRZSA-N 486.619 5.241 0 40 JKAB Clc1ccc(CSc2nnc(COc3cccc4ccccc34)n2-c2ccccc2)cc1Cl 8763250 JZNIIVNDZNPCPG-UHFFFAOYSA-N 492.431 7.599 0 40 JKAB COc1cc2c(c(OC)c1)C(=O)O[C@@H](C)CCC[C@@H](NCCc1ccccc1)CCC/C=C/2 8791791 KMRHQMFLUGSDOX-DNSLDXRJSA-N 451.607 5.817 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc(-c2ccccc2F)o1 8824712 ZBGXNRDOVTVVAB-UHFFFAOYSA-N 489.575 5.573 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)c3)oc2c1 8835300 CTAXXAUHBFGMEG-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O 8843227 RTGSBQTXXZFRDD-NMJGOYCLSA-N 497.591 6.897 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)cc1 8869868 QXOQFFUZPHNFEN-RUZDIDTESA-N 479.642 5.628 0 40 JKAB Cc1cc2oc3c(c2cc1NS(=O)(=O)c1ccc(Br)cc1)C[C@@H](C(C)(C)C)CC3 8870295 ZTYYBLVPFLNNTD-HNNXBMFYSA-N 476.436 6.456 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)Nc1ccc2c(c1)OCCO2 8893690 IKIHVVCEJJSALW-INIZCTEOSA-N 484.647 5.326 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2Cl)CC1 8901687 AYYDMDBCMQYBCV-CQSZACIVSA-N 484.811 5.111 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@](O)([C@@H](C)C(=O)c3ccccc3)c3cc(Br)ccc32)c1 8927713 BQGRIEDGHDAOJP-QYBDOPJKSA-N 478.386 5.319 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)c3c[nH]c4ccccc34)n2C2CCCCC2)c1 9126492 ZORZZOQGNKJUQK-UHFFFAOYSA-N 475.618 5.860 0 40 JKAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2)o1 9144545 FFGPUUJEBGYLSL-UNOMPAQXSA-N 487.364 5.401 0 40 JKAB COc1ccc(OC)c(-c2noc(CSc3nnc(-c4ccccc4)n3-c3cccc(C)c3)n2)c1 9185061 NXARHRKGBXZWSO-UHFFFAOYSA-N 485.569 5.602 0 40 JKAB O=C(CSc1nnc(C(c2ccccc2)c2ccccc2)o1)Nc1cccc2ccccc12 9199903 NTXTYNKTPYRAJS-UHFFFAOYSA-N 451.551 6.134 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)NC(C)(C)C)cc1 9216036 ZMLZEUGQDUMIGH-STZFKDTASA-N 471.384 6.247 0 40 JKAB CCOc1ccc(-c2nnc(S[C@@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)n2N)cc1 9255369 LGVVHVPGPNKVQC-HSZRJFAPSA-N 473.602 5.147 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2CC(C)C)cc1 9328517 OMJUCVORJJJCSS-UHFFFAOYSA-N 492.432 5.597 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)c(OC)c1 9345921 YRVWQWKRUAXJQE-DQEYMECFSA-N 472.932 5.161 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)Nc4ccccn4)ncnc3c2c2c1COC(C)(C)C2 9432079 MBNSZCGYRNORFC-UHFFFAOYSA-N 493.658 5.415 0 40 JKAB COc1cccc(-c2nc(CSc3nnc([C@H](C)N(C)C)n3-c3ccc(F)cc3)cs2)c1 9639135 OGVBUSWUXZBIHG-HNNXBMFYSA-N 469.611 5.453 0 40 JKAB Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2ncnc3c2cnn3-c2ccc(Cl)cc2)n1 9661140 IXZWULPAABSZBR-UHFFFAOYSA-N 497.868 5.234 0 40 JKAB Cn1c(-c2ccc(Br)cc2)c([C@H]2c3ccccc3C(=O)N2Cc2ccco2)c2ccccc21 9668903 OTDQXGPOPBFSFG-HHHXNRCGSA-N 497.392 6.946 0 40 JKAB COc1ccccc1-n1cc(-c2ccccc2)c2c(SCc3cc(C)ccc3C)ncnc21 9779643 BLORKTSYBUTKBT-UHFFFAOYSA-N 451.595 7.005 0 40 JKAB Cc1cccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)c1C 9908121 KPDCKGDNAUTIBW-QGZVFWFLSA-N 489.530 5.693 0 40 JKAB Cc1ccc(-c2nc(COC(=O)CNC(=O)c3sc4ccccc4c3Cl)cs2)cc1 9987074 FAEQAYNQTZQDHT-UHFFFAOYSA-N 456.976 5.460 0 40 JKAB CCCCc1ccc(NC(=O)C(=O)c2c(-c3ccc(OC)c(Cl)c3)cc3ccccn23)cc1 10119259 YKYUMXOPPUSQSW-UHFFFAOYSA-N 460.961 6.432 0 40 JKAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(OC(F)(F)F)cc1 10213116 HSCNIXHKFCKOMU-INIZCTEOSA-N 481.323 5.382 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1 10276208 WYYQSFZYVIZXJG-MHZLTWQESA-N 471.601 5.099 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3C[C@H]2C)cc1 10326841 HHCVRUHXJNPPLH-MRXNPFEDSA-N 474.504 5.406 0 40 JKAB CC(C)c1cc(O)nc(-n2nc(-c3cccs3)cc2NC(=O)CSCc2ccccc2)n1 11855623 FDHABRDCCOHFHD-UHFFFAOYSA-N 465.604 5.092 0 40 JKAB COc1ccc(CCNC(=O)Cc2c(C)c3c(cc(C)c4c(C(C)(C)C)coc43)oc2=O)cc1 11867437 MMSOOQOJKXGSNV-UHFFFAOYSA-N 461.558 5.364 0 40 JKAB Cc1cc(-c2csc(NC(=O)CCCNC(=O)c3ccco3)n2)c(C)n1CCc1ccccc1 12388814 IWIIZIKRKMWVOP-UHFFFAOYSA-N 476.602 5.213 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3cc(C)c4cc(C)cc(C)c4n3)[C@H](c3ccco3)C2)cc1 12546865 ZCHQYWYQXPEZPF-DEOSSOPVSA-N 485.609 6.232 0 40 JKAB COc1cc(-c2cs/c(=N\c3cccc(C)c3C)n2C[C@@H]2CCCO2)cc(OC)c1OC 12548758 RSYXJAKOWBFNQA-FJLSXJCYSA-N 454.592 5.271 0 40 JKAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N(C)[C@@H](C)c4nc5ccccc5s4)o3)cc2C1 12567471 XFRMZNIWXOSWFJ-KBPBESRZSA-N 484.672 5.844 0 40 JKAB FC(F)(F)c1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c1 12575909 FGLPINCXWARKBB-HYBUGGRVSA-N 452.432 5.719 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NC12CC3CC(CC(C3)C1)C2 12604145 SDVWEGNORVKCIZ-UHFFFAOYSA-N 473.495 5.086 0 40 JKAB COc1ccc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC 12702058 KBGQUZULHTVWOI-AREMUKBSSA-N 476.573 5.048 0 40 JKAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1c(-n2cccc2)sc2c1CCSC2 12897562 AYOPKUAXLCUOQY-UHFFFAOYSA-N 475.643 5.565 0 40 JKAB Cc1cc(C)c(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)c(C)c1 13038418 OSWNDSIVKRGVCZ-UHFFFAOYSA-N 465.546 5.521 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\Nc3cc(C)nn3-c3ccc(C)cc3)c3ccccc3C2=O)cc1 13039549 BXBTWWCHSSRUQI-ONUIUJJFSA-N 478.552 5.133 0 40 JKAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cccnc1Sc1ccccc1Cl 13095915 KCKRJJJLCOZJFO-UHFFFAOYSA-N 499.423 6.642 0 40 JKAB CC(=O)N(c1nc(CSc2nc(C)cc(-c3ccccc3)n2)cs1)c1ccccc1F 13120761 ZZNDMDRSLZEFJB-UHFFFAOYSA-N 450.564 6.025 0 40 JKAB c1ccc([C@@H]2CC(c3ccc(-n4nncc4C45CC6CC(CC(C6)C4)C5)cc3)=NN2c2ccccc2)cc1 13301991 KQCWKISSMZGQNL-MHLUFHAKSA-N 499.662 7.091 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498641 COPPTAFIGTVHHP-VWLOTQADSA-N 490.608 5.021 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)[C@H](c2nnnn2C(C)(C)C)C(C)C)cc1 13498925 GHCVAVNOSPRACZ-SANMLTNESA-N 486.664 5.594 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13501172 DSDVASXNBUVQEX-HHHXNRCGSA-N 484.648 5.352 0 40 JKAB COc1cccc(N2CCN(c3cc(-c4ccccc4)nc4cc(-c5cccc(C)c5)nn34)CC2)c1 13562735 KJQVKSFYLJXSGV-UHFFFAOYSA-N 475.596 5.707 0 40 JKAB Cc1cc(C)cc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)c1 13632624 ZEUFXMZDOUTFJF-JOCHJYFZSA-N 478.658 5.674 0 40 JKAB CCOc1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 13647720 LWLSSTIPYCSDLK-SANMLTNESA-N 481.017 5.443 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)N[C@H](C)CCc1ccccc1 13955478 STWUHWYPCCTZSM-ACSYHNTCSA-N 465.597 5.549 0 40 JKAB CCOc1ccccc1-c1nnc(S[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)o1 14112963 PIWFHOGYXSMCSY-OAQYLSRUSA-N 499.514 6.626 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccccc2C(C)C)cc2ccccc2c1Br 14270006 WQEXHWFUTWMACH-UHFFFAOYSA-N 457.393 5.861 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1 14279303 DZWRYBUOGSAWPZ-UHFFFAOYSA-N 496.405 5.410 0 40 JKAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1c(C)cccc1C(C)C 14739640 AHDCVNSDUPERQQ-UHFFFAOYSA-N 464.587 5.131 0 40 JKAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1cccc(I)c1 14850776 LMFQSPKVCZLBRA-UHFFFAOYSA-N 468.291 5.027 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(=O)O)c3)nnc2-c2cc3ccccc3o2)cc1 15019303 LJFRZLXHDCPEKL-UHFFFAOYSA-N 484.537 5.418 0 40 JKAB CC(C)(C)C(=O)CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F 15042007 UTFPIBJNUNPITC-BOPFTXTBSA-N 465.377 6.225 0 40 JKAB CCOc1ccccc1/N=c1\scc(-c2ccc(OC(F)F)cc2)n1Cc1ccc2c(c1)OCO2 15913484 PAPTUSLVPKPXAN-WCTVFOPTSA-N 496.535 6.226 0 40 JKAB Cc1ccc2ccccc2c1COc1cc(O)c2c(c1)/C=C/CCCC(=O)CCC[C@@H](C)OC2=O 15956097 UINLHSBPGMDTHH-MSVNAZOTSA-N 472.581 6.915 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3ccc(F)c(Cl)c3)o2)cc(-c2nc3ncccc3o2)c1O 16269611 WGFSAHDTOJMULM-UHFFFAOYSA-N 463.852 6.209 0 40 JKAB Cc1cc(OCC(=O)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)ccc1Cl 16282330 HNORXIOIGOBFRK-UHFFFAOYSA-N 456.933 5.861 0 40 JKAB CCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 16609931 XMQQIQMNUZPNMX-ACCUITESSA-N 467.978 5.783 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)c3)nc2c1 16611089 UOFKTWWIDBJXPP-OAHLLOKOSA-N 494.016 6.797 0 40 JKAB Cc1ccc(-c2nnc(S[C@@H](C)C(=O)NCc3cccs3)nc2-c2ccc(C)cc2)cc1 16718851 DQEHTKCMXCYLCF-SFHVURJKSA-N 460.628 5.681 0 40 JKAB COc1ccc(NC(=O)C(C)(C)N(C(=O)C[C@@H]2[C@@H](c3c(C)[nH]c4ccccc34)C2(C)C)C2CC2)cc1 16949620 BAVHRWRIJAJSBH-KCWPFWIISA-N 487.644 6.023 0 40 JKAB O=C(CSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[nH]1)Nc1ccccc1F 17177945 UDNTZDQHEKBQFD-UHFFFAOYSA-N 478.983 5.028 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(OCCSc3ccccc3)cc2)CC1 20042252 GSJAAGHXMMPHCF-UHFFFAOYSA-N 467.034 5.782 0 40 JKAB C[C@@H]1C[C@H](N(C(=O)/C=C/c2ccco2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 21266947 ADOXIBBDXQAYPE-XUOGDOPGSA-N 452.510 6.099 0 40 JKAB Cc1ccc(Sc2nc3ccccc3cc2/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1 21596673 KTAFEUZQPOBIHS-NLRVBDNBSA-N 478.617 7.336 0 40 JKAB C[C@@H](NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)c1ccccc1 22074169 SRAQYUYRCJNAJG-OAHLLOKOSA-N 465.218 7.186 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Br)cc3n2)cc1 22572032 IPVPYFTUABKDEQ-UHFFFAOYSA-N 463.379 6.086 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccccc4)cc3n2)cc1 22705895 FTVPHAADBGKRJC-DTQAZKPQSA-N 469.614 5.598 0 40 JKAB CCN(CC)Cc1nc(N[C@H](c2cc(OC)cc(OC)c2)c2nccn2C)c2c(C)c(C)sc2n1 24528565 IEVHXMCECKUFPY-HSZRJFAPSA-N 494.665 5.102 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)nnc1-c1ccncc1 25425869 LKBXDPCGIXUQTJ-FQEVSTJZSA-N 492.992 5.076 0 40 JKAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Br)cc1)Nc1cccc(Cl)c1 27019411 WIGQXLWMPKRGMZ-HXUWFJFHSA-N 498.764 5.099 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccc(Cl)cc2)cc1C 27020039 RDYVYWXUWZKZEE-ZXFWNXIDSA-N 473.960 5.353 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)c(Cl)c1 30851382 PCHWIPOWYLJQKC-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1 32114814 MYMVCYMWKKVTOX-UHFFFAOYSA-N 484.930 7.638 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)c(C)o2)cc1 32984736 XOHKPRIEMWMKGK-UHFFFAOYSA-N 483.593 6.099 0 40 JKAB CCOc1cc(-c2ccc(Cl)cc2)nc2ccc(NC(=O)Nc3ccccc3Br)cc12 33278675 NNMZENJUIVDILX-UHFFFAOYSA-N 496.792 7.360 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)s2)C1=O)N1CCCCC1 33579978 SZWJUTOMOIIXQA-ATVHPVEESA-N 479.048 5.602 0 40 JKAB Cc1cc(=O)oc2cc(OC/C=C3/Oc4c(Cl)cc(Cl)cc4[C@H]3N3CCCCC3)ccc12 33750936 QCWOXBCCTOTUSS-XQEDXRCMSA-N 472.368 6.291 0 40 JKAB O=C(NC(=S)Nc1ccc2c(c1)oc1ccccc12)c1sc2cc(Cl)ccc2c1Cl 33859501 FPFWSYBNBRILNL-UHFFFAOYSA-N 471.390 7.234 0 40 JKAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)c1ccccc1 35622996 QXNYWQVYZYCACA-UHFFFAOYSA-N 461.609 5.759 0 40 JKAB CC(C)OP(=O)(OC(C)C)C(Sc1ccc(Cl)cc1)P(=O)(OC(C)C)OC(C)C 39036859 UHDQXYNMXUABLW-UHFFFAOYSA-N 486.935 7.802 0 40 JKAB in-vitro CCCCOc1ccc(-c2cc3c(SCc4cccc(Br)c4)nccn3n2)cc1 45925396 WTELCUIXBXXRHM-UHFFFAOYSA-N 468.420 6.630 0 40 JKAB COc1ccc(CCNC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)cc1OC 46005322 JURPGTOKMYKJIY-UHFFFAOYSA-N 498.608 5.018 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(sc3ncccc32)c1=O 48988230 AWDPGWSHKJLBBS-UHFFFAOYSA-N 492.548 5.556 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)cc1 67216735 SDWMCBVMPBLHOH-UHFFFAOYSA-N 469.975 5.034 0 40 JKAB Cc1cccc(Cl)c1NC(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1 67217568 UCLCNHDEYMXXGO-UHFFFAOYSA-N 476.048 5.455 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3ccccc3C(C)C)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237563 DGTVAEDUPKRGSM-UHFFFAOYSA-N 450.539 5.016 0 40 JKAB Cc1c(-c2nnc3sc(-c4cccc5nc(-c6cccs6)ccc45)nn23)oc2ccccc12 96194419 VSEHVFCAFFYSBC-UHFFFAOYSA-N 465.563 6.851 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4cccc(F)c4)C3=C(O)C2)cc1 100429696 MDJPGTGLJLUWEZ-NGOKVRLYSA-N 456.517 6.404 0 40 JKAB O=C(Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(Cl)cc1 100847054 IVSZAJWOEGWOFP-OAQYLSRUSA-N 462.340 5.893 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc45)[C@@H]3C2=O)cc1Cl 100935332 KGDAWQUMZNCGLS-NXCFDTQHSA-N 468.940 5.853 0 40 JKAB Cc1ccc2c(c1)-c1c(ss/c1=N/c1ccccc1)C(C)(C)N2C(=O)c1ccc(F)cc1 101427745 ZWOBCMRHOHLUMC-ZZIIXHQDSA-N 460.599 7.052 0 40 JKAB Cc1sc2nc([C@@H](C)OC(=O)c3c4c(nc5ccccc35)/C(=C\c3ccco3)CC4)[nH]c(=O)c2c1C 104305946 ZRUFYLBJWZHBGN-WIZMWCRPSA-N 497.576 6.147 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)c3ccc[nH]3)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 104361365 YUGFWQRGIRXAOR-UDWIEESQSA-N 481.961 5.045 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3cn(Cc4ccc5ccccc5c4)c4ccccc34)C2=O)c1 106706461 HKIKSGPXQGENHU-RHANQZHGSA-N 488.612 7.388 0 40 JKAB O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccc(-c2cc(Cl)ccc2Cl)o1 107606841 HZTXHIIVBDIQTC-UHFFFAOYSA-N 457.338 6.239 0 40 JKAB Clc1cccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)c1 107991467 ISQZZRXKDKLLQF-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)/C=C/[C@@H](C)C(C)C)[C@@H]3C(=O)C[C@H]2C1 123336958 GXAQRLICWHEFJU-CUXGCLFYSA-N 470.694 6.419 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3c(C)cccc3C)cc2)c1 138851716 IKVHHFOEWYJCPC-UHFFFAOYSA-N 488.540 5.199 0 40 JKAB O=C(COCC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(OCc2ccccc2)cc1 199406734 WPGMFGISIZKQDY-UHFFFAOYSA-N 482.536 5.652 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2ccccc2)c(Cl)c1 206594046 RGJMGBHIXDVTRO-UHFFFAOYSA-N 470.019 5.393 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(Cc4ccc(C)cc4)C3=O)cc2)cc1 214626598 LSKNMSQIAUPPTB-HZHRSRAPSA-N 459.523 5.459 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 222490939 YPLMCHSBZUETGH-NTKDMRAZSA-N 491.097 5.943 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222920371 OTRLFSSQOBSVQY-GOSISDBHSA-N 487.402 5.799 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(C)cc1 223144256 ZWLMNYCDHOIHHF-ZWKOTPCHSA-N 477.468 5.182 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)c(C)c1 223348222 GWULAQCWSGYSPB-VAVYLYDRSA-N 486.656 5.545 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 223364454 IHGNMCJSKJMRHT-AREMUKBSSA-N 495.088 5.658 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 223371705 UVFUIWUPJJWMJU-AMGIVPHBSA-N 493.047 5.582 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223396349 HWWJEPAPGYLTCN-NRFANRHFSA-N 475.029 5.012 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223690285 LXIOYMSRUMFCSC-VWLOTQADSA-N 452.639 5.395 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 223856420 FFSJATCHYYJANV-JOCHJYFZSA-N 481.489 5.950 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 224000434 ZSNZDYQQIFAUIH-LJQANCHMSA-N 491.459 5.937 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 224269983 FWSLKIBAQUMEKS-HXUWFJFHSA-N 453.435 5.170 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(Br)cc1 224487343 KSICQGOIGYKOSX-YADHBBJMSA-N 476.403 5.207 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1cccc(OC)c1 224591836 UPUBYVIHONTRRU-UHFFFAOYSA-N 480.992 5.289 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)cc1C 224723363 ISZARZVVRJKTIA-LJQANCHMSA-N 471.439 5.085 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COCc1ccccc1 224753318 KECPNWAVOCKBOO-UHFFFAOYSA-N 455.938 5.725 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224796619 DAKXOBJLAAXJMC-MUUNZHRXSA-N 488.697 5.950 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224821854 PGRVXOZLFMSQEE-MHZLTWQESA-N 474.670 5.393 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 224902458 XOUNFCRVRUCOQS-KRWDZBQOSA-N 481.420 5.105 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)ccc1NC(=O)C(C)(C)C 225091328 PFOPRDZUBAVGCG-SFTDATJTSA-N 466.632 5.313 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1C 225172862 XUNRTSAAIUASPC-FTJBHMTQSA-N 473.646 5.832 0 40 JKAB Cc1nc(-c2cccc(NC(=S)N[C@@H](CC(=O)O)c3ccc(Cl)cc3Cl)c2)cs1 225219335 HALHQYYMVNNNPQ-KRWDZBQOSA-N 466.415 5.928 0 40 JKAB S=C(NCCSCc1ccc(Cl)c(Cl)c1)Nc1ccc(Br)c(Cl)c1 225345585 XQYGYKGFRPVDGP-UHFFFAOYSA-N 484.699 6.629 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 225361377 MYJCVCSJTWPLKJ-NRFANRHFSA-N 465.421 5.323 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 225399648 FQKORWOQRNUQST-SANMLTNESA-N 479.020 5.275 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 225725944 FCJHLAWRNJWIKD-JPYJTQIMSA-N 495.516 6.506 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225970501 WQLMGUUMBJFTAV-SZPZYZBQSA-N 492.737 5.358 0 40 JKAB Fc1ccc([C@H](c2nnnn2C2CCCCC2)N(Cc2ccc(Cl)cc2)C[C@H]2CCCO2)cc1 245227258 IVYPRBAHEYHSQN-JWQCQUIFSA-N 484.019 5.741 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@H](Cc4cccc5ccncc45)CC3)CCOCC2)cc1 257237484 HGRDQYZMRLKEPP-QFIPXVFZSA-N 458.602 5.163 0 40 JKAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCNc3ccccc3)CCOCC2)cc1 257285191 PGALRTMRAHQIEA-UHFFFAOYSA-N 462.565 5.069 0 40 JKAB CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C[C@@H]1Oc1ccccc1 257328805 XHEXWNZEQHINIU-JDXGNMNLSA-N 488.628 5.882 0 40 JKAB Clc1ccc(COc2ccccc2CNc2ccc(Br)c(Cl)c2)c(Cl)c1 408556105 HQRDNVCXSPHXPA-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB COc1c(Br)cc(Br)cc1[C@H]1SCC(=O)N1c1ccc(Cl)cc1 408559141 XPXGDJHLFOSQGD-MRXNPFEDSA-N 477.605 5.652 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)ccc1NC(=O)c1cc2ccccc2o1 408573869 PJUDXRZFEJKXJH-DTQAZKPQSA-N 462.505 6.905 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 408636727 UIGCCCAHFMKTFG-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)cc1C 408641796 MZWXPEOOIFSCDP-NRFANRHFSA-N 456.586 6.385 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1 408665883 MQSFKVUQAAXTTQ-UHFFFAOYSA-N 457.741 5.246 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1cc(Cl)ccc1Cl)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408672165 ZRQZRYGZAAXDBW-LMHXZZLNSA-N 489.185 6.091 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)NC1CCCCC1 408679935 WYZXLOGTEPDZSE-UHFFFAOYSA-N 492.641 5.149 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)NC3CCCCC3)nc2-c2ccc(Br)cc2)c1 408691989 AORKVHPKYLAVJZ-UHFFFAOYSA-N 453.384 5.376 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2ccc(Cl)cc2)cc1C 408699377 TXQFLRNXDKPTBM-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(Cl)cc2)c1C 408699859 WPVYDQZFNCPDAY-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB COc1ccc(N(C)C(=S)Oc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 408734989 IISFFYUZKOJSNZ-UHFFFAOYSA-N 477.589 6.773 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)O)cc3s2)c1 408751145 WYYMNGAUEMUUNK-ZWKOTPCHSA-N 486.615 5.435 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)OCc2ccccc2)cc1C 409003974 WBRWXEXEORLSLQ-XMMPIXPASA-N 493.401 5.768 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 409052255 QUKDPUINFDIMTE-UHFFFAOYSA-N 482.216 5.340 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1C 409110259 AKWNPSYFSYJTDP-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB Clc1ccccc1COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1Br 409114498 HTRAIGJPYJTNSD-UHFFFAOYSA-N 494.816 8.086 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3cc(C)ccc3C)n(-c3ccc(C)cc3)c(=O)c2c1C 409120801 UISIODDBJJRJOB-UHFFFAOYSA-N 477.655 5.974 0 40 JKAB CC1(C)Oc2ccc(Oc3ccccc3)cc2[C@H]2O[C@@H](COc3ccc(F)cc3)[C@H](C(=O)O)C[C@@H]21 585264791 NHMBTAGDZUEWSU-MFYWSIJSSA-N 478.516 6.015 0 40 JKAB COc1ccc(C(=O)N2CCC3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)cc1F 643558570 PYKFWFMTCOGTHB-UHFFFAOYSA-N 488.987 5.093 0 40 JKAB C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)c3ccccc3Cl)CC2)CN(C)C1=O 643564500 QVNDIZOGPSTUPN-HXUWFJFHSA-N 469.025 5.215 0 40 JKAB COc1cccc(C(=O)N2CCCCCCN(C(=O)c3ccc(C)cc3)Cc3ccccc32)c1 2037884983 NKSPOFWXDYZUGI-UHFFFAOYSA-N 456.586 5.867 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1cccc(Cl)c1 882814 YSKNSMHSPUJBLB-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccc(F)cc2)cc1 921814 ZGMJEGWJONPPDX-AREMUKBSSA-N 474.580 5.576 0 40 JKAB CC(=O)c1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C(C)C)cc2)c1 921827 YSRLSDAVJUYCCO-MUUNZHRXSA-N 498.627 5.640 0 40 JKAB Cc1ccc(C(=O)CN2C(=O)CN=C(c3ccc(Br)cc3)c3c2sc2c3CCC2)cc1 930363 VVHCIFABNWFZHY-UHFFFAOYSA-N 493.426 5.375 0 40 JKAB O=C(Nc1ccccc1Cl)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 959939 GFYALUMHDMBHSC-UHFFFAOYSA-N 466.324 5.024 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 977075 YJNULXQIYAZPLG-UHFFFAOYSA-N 457.599 5.634 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccc(Br)o1 989603 SJHRUHQWTRJVLK-UHFFFAOYSA-N 496.542 6.519 0 40 JKAB COc1cc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)cc(OC)c1OC 1018840 ABIAPIQRNHTWJY-UHFFFAOYSA-N 450.969 5.220 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)cc2)cc1C 1100050 LWGQWWKEUOFQAU-UHFFFAOYSA-N 478.504 5.000 0 40 JKAB Cc1sc(NC(=O)c2ccccn2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1F 1354591 WRUHQZJGYLRVII-UHFFFAOYSA-N 458.518 5.108 0 40 JKAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(Cc2c(Cl)cccc2Cl)C1=O 1416582 VQMFMKQIJIEZML-QGMBQPNBSA-N 454.331 5.256 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(c1cc(Cl)cc(Cl)c1OC)C(Cl)(Cl)Cl 1599520 ZEULDAHEAIRFLD-UHFFFAOYSA-N 483.433 7.820 0 40 JKAB Clc1ccc(SC=C(Sc2ccc(Cl)cc2)Sc2ccc(Cl)cc2)cc1 1736534 IXWXHLIRHKGOJJ-UHFFFAOYSA-N 455.884 9.122 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)CCc2ccccc2)sc(C)c1-c1ccccc1 1783113 PEYMPCPZYZQBQM-UHFFFAOYSA-N 452.601 5.346 0 40 JKAB CCOc1ccc(N2C(=O)C(Sc3ccc(Cl)cc3)=C(N3CCc4ccccc4C3)C2=O)cc1 1810674 VQZWVTPCMDETLQ-UHFFFAOYSA-N 491.012 5.674 0 40 JKAB CCn1c(SCC(=O)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)nc2ccccc2c1=O 2049295 ZNSOCSQKNMQVSV-UHFFFAOYSA-N 499.419 6.277 0 40 JKAB Cc1c(C)c2ccc(OC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c(C)c2oc1=O 2096395 BUUXHRZWJCYZMA-QFIPXVFZSA-N 490.556 5.241 0 40 JKAB biogenic Cc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1 2177271 URMNGJVWZMZUGD-HHHXNRCGSA-N 489.402 7.652 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2ccc(F)cc2)cc1 2248990 LYTUEZCXSMSJFD-ZEQRLZLVSA-N 472.545 5.329 0 40 JKAB Cc1cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3 2343461 YXHCXXXZIXEVJL-QHCPKHFHSA-N 463.530 5.152 0 40 JKAB CCCCCCSc1nnc2c3c(nc(SCC)n12)-c1ccccc1CC31CCCC1 2384721 RWTKGXZENXOBPG-UHFFFAOYSA-N 452.693 6.944 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(-c3cccs3)n[nH]2)sc(C)c1-c1ccc(C)cc1 2654577 FYNZTLKHYIIYKW-UHFFFAOYSA-N 498.655 5.786 0 40 JKAB Cc1ccc(-c2csc3nc(SCC(=O)N4CCC(C)CC4)n(-c4ccccc4)c(=O)c23)cc1 2679319 HFIADAKFAWBCLB-UHFFFAOYSA-N 489.666 5.773 0 40 JKAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccc(Cl)cc3)C2=S)cc1 2730055 BYYKRPKLZJFBJY-JOCHJYFZSA-N 497.979 5.019 0 40 JKAB CC[C@H](NC(=O)c1ccc(COc2ccc(Br)cc2)cc1)c1ccc(C(C)C)cc1 2743479 ZEYDGJIFGZWWKZ-VWLOTQADSA-N 466.419 7.033 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)NCCc3ccccc3)c3cc(Br)ccc3n2)cc1 2770187 UPYUXXFMJZGWOM-UHFFFAOYSA-N 473.414 6.760 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(-c4nnc(S)n4-c4ccc(C)cc4)c3N2)cc1 2792594 FDCVXXKJGGTUBK-RBUKOAKNSA-N 486.523 5.397 0 40 JKAB Fc1ccc(COc2ccsc2-c2n[nH]c(COc3ccc(Cl)cc3Cl)n2)cc1 3128626 YUAGNXKICWEKAH-UHFFFAOYSA-N 450.322 6.137 0 40 JKAB Cc1cc(SCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)c(C)cc1Br 3227974 JVECOGJVMSQYCI-UHFFFAOYSA-N 469.400 6.251 0 40 JKAB CC[C@H](C)NC(=S)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 3246520 JZZVODMWOCBLHZ-SFHVURJKSA-N 492.088 7.137 0 40 JKAB CCOC(=O)c1c(C2CC2)csc1NC(=O)CSc1ncc(C(F)(F)F)cc1Cl 3302790 QWRRZBRCTXZPCR-UHFFFAOYSA-N 464.918 5.600 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2nc3c(C)cccc3s2)cc1OC 3428268 NHWCAJCOCJQAAV-FYWRMAATSA-N 496.592 6.127 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2-c2ccccc2)cc1 3582227 BRXYDXIWBURBAM-UHFFFAOYSA-N 455.905 5.803 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)N(C(=O)Cc2ccccc2)c2ccc3oc(=O)sc3c2)cc1 3654263 JTAIMHALSFOLQT-UHFFFAOYSA-N 481.595 5.117 0 40 JKAB CCCCCc1ccc(C(=O)Oc2cccc(OC(=O)c3ccc(CCCCC)cc3)c2)cc1 4017308 KFPJOIDYNDCWQD-UHFFFAOYSA-N 458.598 7.590 0 40 JKAB CCOC(=O)CCCN(C(=O)c1ccccc1)c1scc(-c2ccccc2)c1C(=O)OCC 5065021 ZMJKRIDUWAWZPD-UHFFFAOYSA-N 465.571 5.582 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)Nc3ccc(C)cc3C)cc2c1 6078347 WSKDVCOVIXHPSH-UHFFFAOYSA-N 480.678 5.084 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CNc2ccccc2Oc2ccccc2)cc1 8705831 CEOFSICCJDIWDX-UHFFFAOYSA-N 467.525 5.790 0 40 JKAB CCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 8765799 QCVVSNAUBYPIPX-UHFFFAOYSA-N 455.576 5.763 0 40 JKAB O=C(c1ccc(F)cc1)[C@H]1C[C@@H]1c1ccc([C@@H]2C[C@@H]2C(=O)c2ccc(Br)cc2)cc1 8782026 DQPSWZARSINVRR-KIHHCIJBSA-N 463.346 6.561 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)c(F)c1F 8900061 ZNYJDLBXYATVHN-UHFFFAOYSA-N 495.226 6.075 0 40 JKAB COc1c2c(cc3c1[C@@H](CC(=O)[C@@]1(C)CC4=C(CCCC4(C)C)C[C@@H]1C)N(C)CC3)OCO2 8917909 NHRVEPPXQUAVEI-OKKIPLHTSA-N 453.623 5.855 0 40 JKAB O=C(c1ccccc1)[C@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@H]2C=Cc3ccccc3N12 8997412 LSYXIWVSRQLKKR-HKFRAXQBSA-N 496.566 5.680 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccccc4F)cc3O)ncnc2C(F)(F)F)cc1 9129605 MYCQWPDEVUIFBC-UHFFFAOYSA-N 470.422 6.262 0 40 JKAB biogenic Cc1sc2nc(CSc3ccc(Cl)cc3)nc(NCc3nnc4n3CCC4)c2c1C 9156223 FOCBNVFMZMIMCC-UHFFFAOYSA-N 457.028 5.404 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccc(OC[C@H]2CCCO2)cc1 9226730 ONBXAMHXDPCMSR-SUMWQHHRSA-N 454.748 5.066 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 9232696 CEMJGRMNHYVSDG-RXVVDRJESA-N 469.360 5.540 0 40 JKAB CCCN(CCC)c1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccc(Cl)cc12 9319267 HGQXTIIRUFXCPL-UHFFFAOYSA-N 472.014 5.007 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)c(C)c1 9365153 HJWAKMOKHMLFDE-UHFFFAOYSA-N 456.637 5.041 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccccc1OC)N(C(=O)c1ccc3ccccc3c1)CC2 9391355 OLSSABDYKFPBOG-RUZDIDTESA-N 483.564 5.684 0 40 JKAB Cc1ccc(C)c(Cn2cc(SCC(=O)NCc3ccc4c(c3)OCO4)c3ccccc32)c1 9394444 SZAMSKGQUWTWAM-UHFFFAOYSA-N 458.583 5.444 0 40 JKAB COc1ccccc1[C@H]1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1C(C)=O 9439037 QHCWOOATFKEGOQ-HSZRJFAPSA-N 471.944 5.555 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(Br)cc3F)s2)cc1 9469887 GJEWSFXEOIOWIK-UHFFFAOYSA-N 453.362 5.223 0 40 JKAB CCOCN(C(=O)Cn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21)c1c(C)cccc1CC 9557337 RHWSCNSWMPQVJJ-OBGWFSINSA-N 488.031 6.758 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)[nH]c1-c1ccc(Cl)cc1)NCc1ccco1 9674128 SEZSKCJKMAQPHY-UHFFFAOYSA-N 458.370 6.052 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9823133 QQJPUKMXYCSRFM-OAHLLOKOSA-N 471.007 5.498 0 40 JKAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 9867594 SDNYXKDLENKAKS-UHFFFAOYSA-N 458.012 5.227 0 40 JKAB Cc1c(Cl)cccc1NC(=N)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1 9938579 PZPZEGGSPGUMRZ-UHFFFAOYSA-N 456.984 5.092 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2c(F)cccc2F)n1-c1ccc(C)cc1 9984323 LMUWSWMLLPXUOQ-UHFFFAOYSA-N 466.513 5.260 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 10003875 CYRSJSXXENASHL-HNNXBMFYSA-N 473.554 5.864 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3N=C(O)c4c(sc5c4CC[C@@H](C(C)(C)C)C5)N3)o2)cc1Cl 10058986 ZVLWNUCXWOWYQE-IVZQSRNASA-N 455.023 7.550 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2ccc(C)cc2)cc1 10111906 ODLIMZKZXXUDLW-OAQYLSRUSA-N 494.657 5.374 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 10128354 OMTLPTGMFNJNKC-NRFANRHFSA-N 497.831 5.484 0 40 JKAB Cc1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c(C)c1 10324859 GNUORYVPFWVWQM-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1c(F)cccc1Cl 11667551 YYAHEULVGXRYGA-UHFFFAOYSA-N 458.765 5.638 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(OC)c(OC)c3)n(-c3cc(C)cc(C)c3)nc(C)c2=O)cc1 11692022 MGNFPNZQZDEQED-UHFFFAOYSA-N 499.567 5.103 0 40 JKAB Cc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)cc1 12252438 RLSNDDDMIZMZQR-UHFFFAOYSA-N 477.611 5.257 0 40 JKAB CC(C)(C)c1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)n2)cc1 12421514 PMCKPDNGOMXTBQ-UHFFFAOYSA-N 469.632 5.144 0 40 JKAB Cn1cccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1 12477770 NNUKBJNLXJWMLI-XMMPIXPASA-N 470.038 5.506 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)Cc1ccsc1)c1ccc2c(c1)OCCO2 12483576 HKGFQHXUZGFQFL-HHHXNRCGSA-N 490.625 5.285 0 40 JKAB CCN(C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1)c1ccc(F)cc1 12608662 BKCLMVLPSHEYLV-UHFFFAOYSA-N 480.540 5.270 0 40 JKAB COc1cccc([C@@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@H]2C(=O)Nc2ccccc2)c1 12861684 DOZSVQCGVUCPOT-YADHBBJMSA-N 474.607 5.400 0 40 JKAB Cc1ccc(CSc2nc(Sc3ccc(C)cc3)c3sc4nc(C)cc(C)c4c3n2)cc1 12954815 VLEHUSGKRGXNPE-UHFFFAOYSA-N 473.692 7.917 0 40 JKAB Cc1cc(C(=O)COC(=O)CSc2ccc(Cl)cc2)c(C)n1Cc1ccc2c(c1)OCO2 13130146 VCMFDWTVCYGDOL-UHFFFAOYSA-N 471.962 5.054 0 40 JKAB CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@@H](c2cccc(Oc3ccccc3)c2)NC(=S)N1 13148713 MSKMJAFDGYIOTH-JOCHJYFZSA-N 451.498 5.189 0 40 JKAB Clc1ccc([C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 13207500 GNZHVEIGGFMLSP-BVAGGSTKSA-N 481.379 6.204 0 40 JKAB in-man Cc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c(C)cccc23)c(Br)c1 13388734 SBQQMWYUCNSXKZ-UHFFFAOYSA-N 496.405 6.546 0 40 JKAB COC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498088 TZLNVWMEDKLPPE-VWLOTQADSA-N 494.588 5.050 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 13500675 QJYLVGLAHQJXDL-RUZDIDTESA-N 494.684 5.590 0 40 JKAB O=C1N[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 13596334 YRCMRBVJGRBASF-BLIXFSHQSA-N 499.272 5.357 0 40 JKAB Cc1ccc(CCCNC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 13668440 SYAQMCCIVKBSNF-UHFFFAOYSA-N 485.049 5.210 0 40 JKAB C[C@@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1 13669381 CPFOPVWYTPQMTP-LJQANCHMSA-N 499.076 6.095 0 40 JKAB O=C(N/C(C(=O)N1CCCCC1)=C(\Sc1nc2ccccc2o1)c1ccccc1)c1ccccc1 13756027 XBDQMPQOIMPENS-IZHYLOQSSA-N 483.593 5.731 0 40 JKAB Cc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)cc1Cl 13947118 JLMRDLLEFHGQBC-UHFFFAOYSA-N 455.023 5.053 0 40 JKAB Cc1cc2nc(-c3cccc(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)oc2cc1C 14272387 DGRHJHFNVMJDJB-UHFFFAOYSA-N 454.570 7.177 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)C(Cl)(Cl)Cl)cc3n2)c(C)c1 14272789 RABSEJTVINJJEX-UHFFFAOYSA-N 454.789 5.192 0 40 JKAB O=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1cccc(OCc2ccccc2)c1 14274259 MQLFBQVWMUVIRN-UHFFFAOYSA-N 477.330 5.433 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1 14623208 GLEHOLPRQUPTRH-UHFFFAOYSA-N 477.007 5.233 0 40 JKAB CCc1cccc(CC)c1-n1c(S[C@@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1cccnc1 16066773 DZVIFJQUVIEIKG-FQEVSTJZSA-N 485.657 6.190 0 40 JKAB COc1ccc(CCNCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 16216596 YAYQUJNASPTOAU-UHFFFAOYSA-N 480.819 6.575 0 40 JKAB Cc1c(NC(=O)C(C)(C)Oc2ccc(Br)cc2)cccc1-c1nc2ccccc2s1 16250073 FYJPDULEJNIHDB-UHFFFAOYSA-N 481.415 6.830 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)ccc3o2)cc1 16692009 HPGSDOCMBXSTKW-UHFFFAOYSA-N 473.598 6.318 0 40 JKAB CC(C)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)sc2c1 17244887 XLMMLQBXSMDFBT-CALCHBBNSA-N 471.648 5.339 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)c1 17988490 CMJIHECBGHQJOF-SDUSCBPUSA-N 452.554 5.629 0 40 JKAB C[C@H](c1cc(Cl)ccc1Sc1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2)CC1 19801817 CTMMBWNZQQRDPB-QGZVFWFLSA-N 477.888 7.681 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)N1CCC(Cc2ccccc2)CC1 20105647 LWIMWKMVXZFFGC-UHFFFAOYSA-N 469.006 5.236 0 40 JKAB CCOC(=O)c1c(NC(=S)N2CCC(Cc3ccccc3)CC2)sc2c1CCCCC2 20168454 VJDRIKSCAXQHJY-UHFFFAOYSA-N 456.677 5.845 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)ccc3o2)cc1OC 20411943 FVNMZSIRMCFJII-UHFFFAOYSA-N 464.346 5.460 0 40 JKAB CCCn1nnnc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 22111858 JKXAVGPLEJYJOS-UHFFFAOYSA-N 456.761 5.243 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)cc1 22233118 QJNAMQJKKPUNCA-UHFFFAOYSA-N 497.375 5.116 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccc(C(C)C)cc2)cc1 22275753 YGZUZDVQYOASMN-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)Cc2ccc(F)cc2)cc1 22535909 MPOBAVJPNRYEPM-JOCHJYFZSA-N 482.621 5.128 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1cc(-c2nc3cc(Cl)cc(Cl)c3o2)ccc1C 22563807 CKVSCCCCDICNBO-UHFFFAOYSA-N 457.313 6.380 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2s1 22573170 AGJPAGISBXUZJR-UHFFFAOYSA-N 464.399 6.809 0 40 JKAB COc1ccccc1-c1nn(-c2ccc(Cl)cc2)c(-c2ccccc2OC)c1Br 22706012 ZIZHPNDJWJFQRW-UHFFFAOYSA-N 469.766 6.639 0 40 JKAB COc1ccc(Cl)cc1NC(=S)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22745918 NHYXGYYGGXOOKB-UHFFFAOYSA-N 488.003 5.731 0 40 JKAB CC(C)n1c(/C=C/[C@@H](O)C[C@H](O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21 26892489 USGKHYXJISAYPE-PPXNOBOXSA-N 467.581 5.885 0 40 JKAB in-vitro Cc1ccc(Cl)cc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 28208740 JMGXHNRIACRAQX-UHFFFAOYSA-N 469.006 5.361 0 40 JKAB O=C(Nc1cccc(OC2CCCC2)c1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 32017262 VEONCSHBYLADQO-UHFFFAOYSA-N 454.523 5.200 0 40 JKAB CCc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 32114594 WAHINPFHTPJVGI-UHFFFAOYSA-N 456.929 6.881 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccco2)c2nc(N3CCCC3)sc21)N(c1ccccc1)c1ccccc1 32615531 HVAWZKZEXGQOFA-UHFFFAOYSA-N 497.580 5.078 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2-c2ccccc2)c1 32686440 VORORPMKZTUYCL-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB O=c1c2ccccc2n2c(SCc3ccccc3Cl)nnc2n1Cc1ccc(F)cc1 32985507 NSIWXOVHIFOHBM-UHFFFAOYSA-N 450.926 5.177 0 40 JKAB CC(C)c1ccc(-c2ccc(SCc3nc(-c4ccccc4Br)no3)nn2)cc1 33022122 JZEXOQFYWPURLB-UHFFFAOYSA-N 467.392 6.372 0 40 JKAB CCCc1c(C(=O)Nc2ccc(OC)c(Cl)c2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026876 DSDUSAMCESTUNJ-UHFFFAOYSA-N 487.947 5.942 0 40 JKAB Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)Nc3ccc(Cl)cc3F)c2)o1 33265017 HYIKCSDBNVLQGU-UHFFFAOYSA-N 498.967 5.227 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 33386505 LIIPFBOTVATDLN-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc3Cl)nc2c1 33397960 FXBZFZUJFIGGOU-UHFFFAOYSA-N 487.795 8.230 0 40 JKAB COc1c(I)cc(C(=O)Nc2ccccc2)cc1OCc1ccccc1 34839853 KVQMNVRGYOAPTJ-UHFFFAOYSA-N 459.283 5.131 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(F)cc5)n4ccn3n2)cc1 38486886 HEBRHZVYMMRKBB-UHFFFAOYSA-N 490.564 5.093 0 40 JKAB Cc1ccc(CSc2ncc(Cl)c(C(=O)NCCC(=O)Nc3cccc(Cl)c3)n2)cc1 41157115 WOPPTOXLYDOSNT-UHFFFAOYSA-N 475.401 5.143 0 40 JKAB CC(C)C[C@@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccccc1 44839459 XXZCGFDXCPHTQG-LJQANCHMSA-N 476.948 5.028 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(Cl)cc1Cl 57316256 CLMHJGWBNVOLLC-UHFFFAOYSA-N 484.202 5.820 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1 57522915 QPFUSAKNVHVUOD-UHFFFAOYSA-N 464.978 5.419 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)c3)nc2c1 59294255 XWXCDBXWGQZNBM-UHFFFAOYSA-N 491.031 7.804 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cccnc2N(C(=O)OC(C)(C)C)C(C)C)cc1 72214927 JHGBWKQOKPEOEA-OAQYLSRUSA-N 459.612 5.066 0 40 JKAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1ccc(F)cc1Cl 72333435 FYCIIYFLOHLDII-UHFFFAOYSA-N 468.941 5.250 0 40 JKAB CC12C(=O)C([C@H](c3ccccc3)N[C@H]1c1ccccc1)[C@H](c1ccccc1)N[C@@H]2c1ccccc1 96182615 CRZYYNZUSNTEQP-YYBAAANBSA-N 458.605 6.350 0 40 JKAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@H](C4)[C@@H]32)ccc1OCc1ccccc1 100872303 WMYNNKDBHMSULI-DMJPAIHLSA-N 451.613 5.676 0 40 JKAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)c(OC)c1 102912256 YCKZIYVRIPZFNG-DNVJHFABSA-N 499.350 5.062 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13c4c(OC)ccc(OC)c4[C@@H](C[C@@H]12)[C@H](C(C)C)[C@@H]3O 105367853 DLBTTXKMLBYQCR-ZMSXIQPASA-N 470.650 5.471 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)C1=O 107935529 JYLCAJQJNFJSCH-LPYMAVHISA-N 496.972 5.576 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@@H]2[C@@H](C)C2=NC[C@H](C)CC2)C1 118928756 AVFPEFZPKZCVMP-BKDCWHLYSA-N 499.736 6.626 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@@H]5Oc6ccccc6N=C5CC[C@]4(C)[C@H]3CC[C@@]21C 118936288 NCLYPPBVSCMBOS-KWTUZLPNSA-N 475.761 9.251 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 195529874 QKQPMFNHNDGCHO-NARAOEGZSA-N 471.573 5.085 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O)N1CCCCC1 205805732 JSOCLRKHPOQKKZ-KOEQRZSOSA-N 486.593 5.468 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 222700876 XCGFWBKWVZKIOO-NRFANRHFSA-N 485.452 5.698 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3-c3cccc(Br)c3)N21 222707018 YHYCIEJFNGMAJJ-TYCQWZJGSA-N 453.409 5.614 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 222725034 DTJAHNDUYQRRTH-SFHVURJKSA-N 471.384 5.106 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl 222889803 NGETXUVPDWACPP-CQSZACIVSA-N 473.853 5.433 0 40 JKAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C)cc2Br)o1 222895555 PJIYXIRRAWYQEN-SFTDATJTSA-N 456.409 5.795 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 222984494 PSZPJARHQANUHH-RTWAWAEBSA-N 474.399 6.016 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223394182 POPHTABOTHIHSS-HHHXNRCGSA-N 491.075 6.584 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 223494536 GBMGVNRDOUYALC-FQEVSTJZSA-N 469.840 5.911 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 223897438 PDZPBKGAXDVHAZ-NRFANRHFSA-N 469.384 5.235 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCCc2ccc(F)cc2)cc1 224064678 DLYMENGNJABXPA-UHFFFAOYSA-N 495.403 5.071 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 224107262 UYZPGIOUCPSXNY-UHFFFAOYSA-N 493.069 5.011 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 224272435 IZFXUCKCBDQCEI-HHHXNRCGSA-N 493.047 5.502 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)cc1 224276984 HBRKDXZLNLIGOI-CLJLJLNGSA-N 454.599 5.675 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224349281 VBVTVGNCTHDOAL-FQEVSTJZSA-N 487.880 5.824 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 224393601 OBNYVFCPJCXLOC-VWLOTQADSA-N 454.586 5.159 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224422264 UMRIAXWEEYIDIZ-AWEZNQCLSA-N 490.258 6.032 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(OC)c2)c1 224541469 BPJWOGZWIIYDKJ-JWQCQUIFSA-N 456.571 5.067 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 224596607 OLAPJVDLRRFQPI-PKTZIBPZSA-N 481.408 6.062 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccccc2Br)S(C)(=O)=O)cc1 224728908 LWADPSQMCLTBSF-UHFFFAOYSA-N 495.483 5.360 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 224760403 WWSCDYBROFNSNP-SANMLTNESA-N 478.633 5.224 0 40 JKAB Cc1cccc(CN(C(=O)CSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224795097 GWNLGDGWQPSDNA-SANMLTNESA-N 460.643 5.252 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c1 224864242 IISQDSYKTWVTJI-BJKOFHAPSA-N 460.990 5.717 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 224879230 DYBAEYIBBHZFJL-GOSISDBHSA-N 461.433 5.792 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224942100 SDLWRGYNZFGTEA-UHFFFAOYSA-N 498.174 6.786 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 224964719 HIJYXTCEVXSFKR-UHFFFAOYSA-N 482.992 8.066 0 40 JKAB Fc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1 225051192 WHPAQKGBDORDPT-CLJLJLNGSA-N 471.605 5.486 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 225091123 IDCKSVYAZLUSCX-HKBQPEDESA-N 496.695 6.773 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1C 225097655 HKFYPJJAYGICIE-VWLOTQADSA-N 450.623 5.247 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1 225178189 YDSXJIOICDRDKW-IBGZPJMESA-N 471.439 5.248 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccccc1 225316894 YXLLQZFTPDNYAB-SANMLTNESA-N 466.622 5.111 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(OC2CCCC2)cc1 225363895 QAEGTXUAISOHKX-KAYWLYCHSA-N 481.625 5.766 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1 225389234 SFVRVURFWJBFSF-NDEPHWFRSA-N 490.594 5.596 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 225431183 NUOBIDGLVLAPAK-AREMUKBSSA-N 497.010 5.414 0 40 JKAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225450915 LLSNGZLASVTNOB-JOCHJYFZSA-N 481.489 5.603 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225488598 KKQNJKHXCFTOGJ-HTAPYJJXSA-N 481.489 5.949 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 225511940 FKGHBTCFIGETOC-MHZLTWQESA-N 495.038 5.968 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)s1 225724023 GTPFEUMXALSOHO-UHFFFAOYSA-N 483.040 5.055 0 40 JKAB C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225972400 BYZGJEKUFGFTPN-QGZVFWFLSA-N 477.600 5.673 0 40 JKAB O=C(c1ccc(I)cc1)N1c2ccccc2Sc2ccc(Cl)cc21 226363128 YUCVYDHFHZZZIW-UHFFFAOYSA-N 463.727 6.388 0 40 JKAB O=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCC[C@H](Cc2cncc3ccccc23)CC1 257275595 NPZRIOPZQPZWMH-FQEVSTJZSA-N 464.009 5.210 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](Cc3ccc4cc[nH]c4n3)CC2)cc1OCc1ccccn1 257338219 YWMCORMRGMTQNK-FQEVSTJZSA-N 470.573 5.031 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@@H]4C)C1 257347590 LVRAKYNQYKVPIK-KCODAMRSSA-N 458.683 6.365 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 408545848 OWSGZXARCJUGOT-UHFFFAOYSA-N 456.995 5.881 0 40 JKAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]12 408621644 NBGJXTGEEAEUKU-ZQFKLAOWSA-N 462.332 5.133 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3)cc2)cc1C 408646801 UPHUVEVYKZYWNQ-KRWDZBQOSA-N 469.368 6.394 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC(C)C)cc2)cc1 408694503 IUUKGZGRLGWDQZ-UHFFFAOYSA-N 470.616 5.639 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Br)cc3)n2)c1 408700102 YUVGVYOJDAZJTI-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4Cl)cc3)N(C)C2=S)cc1 409036611 LUCDZZFTULETQX-JLPGSUDCSA-N 479.001 5.922 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409093299 ZVHZWJHYEWLOQF-BKUYFWCQSA-N 472.944 5.682 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(Cl)c1OCc1cccc(F)c1 409115883 LLNZJFYCPAGQHY-BKUYFWCQSA-N 451.925 6.364 0 40 JKAB O=C1S/C(=C\c2c[nH]c3ccc(Br)cc23)C(=O)N1CCOc1ccc(F)cc1 409123535 GXLZFGKYTDKERQ-NVMNQCDNSA-N 461.312 5.185 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccc(C)c(Cl)c2)cc1 409148857 SVDNFOULRXYMRU-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O 409162299 ZSUPTAUQMUUBHC-OEAKJJBVSA-N 490.556 5.697 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1cccc(Cl)c1 409165890 BLMGOYXAUYPRTR-NSIKDUERSA-N 457.722 5.027 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)c1ccc(Br)cc1 409226205 PSGIKEQLVNRQHY-CHHVJCJISA-N 487.158 5.381 0 40 JKAB COc1cc([C@H]2NC(SCC(C)C)=NC(C)=C2C(=O)Nc2ccccc2)cc(OC)c1OC 409335286 LCZUZJFNSKQSJA-JOCHJYFZSA-N 469.607 5.015 0 40 JKAB O=C1S/C(=C\c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)N1c1ccc(Cl)cc1 409354111 YGLRMKIRKRIYNX-MTJSOVHGSA-N 490.795 7.467 0 40 JKAB CCc1ccc(NC(SCc2cccc3ccccc23)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409377487 IRSXDVUPYMYSSY-UHFFFAOYSA-N 459.571 5.010 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4cc(F)cc(F)c4)ccc3O2)cc1 585264604 ARYQMHZATSNPQT-GDLZYMKVSA-N 493.550 5.752 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2)CO[C@H]1c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 585293290 UEUBOJFPFGAITP-UUOHFWCXSA-N 487.596 5.993 0 40 JKAB CCCn1nccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570256 UTYHYAONDSSZGK-UHFFFAOYSA-N 478.681 5.033 0 40 JKAB COc1ccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)COc2ccccc2)cc1C 643576075 ORZZMXCFIKMRFF-UHFFFAOYSA-N 472.629 6.136 0 40 JKAB O=C(NCCN1CCCCC1)c1ccc2c(c1)Cc1cccc(c1)CN(CC1CC1)CCCCCO2 643580517 NIGACAKEJROLPN-UHFFFAOYSA-N 489.704 5.268 0 40 JKAB O=C1c2cc(Cl)ccc2OCCCNCC=CCOc2ccccc2CN1Cc1ccccc1 2037884820 NGNHQNMHPZQPLL-UHFFFAOYSA-N 477.004 5.490 0 40 JKAB CCCOc1ccccc1CN1CCCC[C@@H]2[C@H](OC)CCCN2C(=O)c2cccc(c2)OCC1 2037981130 WGQSFZAMNLCUJE-IXCJQBJRSA-N 480.649 5.160 0 40 JKAB CCCC(=O)Nc1ccc2nc(SCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)sc2c1 624698 OVHHYWWSOHGWGH-UHFFFAOYSA-N 489.066 5.129 0 40 JKAB Cc1nc2cc(NC(=O)c3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3)ccc2s1 631175 DRTYHTMCRLGQCC-UHFFFAOYSA-N 457.964 5.311 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2-c2ccc(OC)cc2)cc1 649904 GTUYSYAWUJKDJQ-UHFFFAOYSA-N 491.592 5.320 0 40 JKAB COc1cc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c(OC)cc1Cl 901362 HMKOUPWFNLOQEV-UHFFFAOYSA-N 489.928 5.625 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 919782 WVABDFKMDBUBCA-PXNSSMCTSA-N 484.482 5.250 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(CCc1ccccc1)C(=O)Cc1cccs1 922454 QKRJTQGJVMBWID-VWLOTQADSA-N 466.672 5.614 0 40 JKAB CCOc1ccc(-c2nnn([C@@H](C)C(=O)N3c4ccccc4Sc4ccccc43)n2)cc1OCC 932062 VLOSJZJFFGQZQY-KRWDZBQOSA-N 487.585 5.528 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1371584 GMWACHHFMHQJCL-HSZRJFAPSA-N 467.013 5.317 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)n1ccc(-c2ccc(Oc3ccc(Cl)cc3)cc2Cl)n1 1393454 SDINXDNDKPLFLD-UHFFFAOYSA-N 479.772 6.540 0 40 JKAB COc1ccc(-c2csc(-n3ncc(C(=O)NCc4ccc(C)cc4)c3C(F)(F)F)n2)cc1 1403165 KKSMOMREBJOASL-UHFFFAOYSA-N 472.492 5.262 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(Br)cc1 1408132 ORBHACZUUYVYKR-UHFFFAOYSA-N 451.349 5.119 0 40 JKAB CC(=O)Nc1cc(-c2ccc(C)cc2)nn1-c1nc(-c2ccc(Br)cc2)cs1 1415855 DDDGYYCTWTUMIU-UHFFFAOYSA-N 453.365 5.692 0 40 JKAB COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2cccc(Cl)c2Cl)cc1OC 1421958 GUSOWVOBVURMTM-RPWUZVMVSA-N 472.368 5.584 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 1953677 BBYUQFSGRUPNMC-UHFFFAOYSA-N 480.351 5.332 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1cccc(C(=O)Nc2cc(Cl)ccc2Cl)c1 2070826 MQYGSLQLFMMSDA-UHFFFAOYSA-N 454.140 6.805 0 40 JKAB CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC(c3ccc(C)cc3)=C[C@H](c3ccc(C)cc3)N12 2181149 CWZAGQPWNLGWCP-RUZDIDTESA-N 484.987 6.107 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)c1 2219034 RFYQJLBIIALDQM-UHFFFAOYSA-N 482.993 5.499 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N[C@H](c2c[nH]c3ccccc23)[C@H]1c1c[nH]c2ccccc12 2255642 AAHDCZXPDNVUFO-LOYHVIPDSA-N 468.560 7.204 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1OC(F)F)c1ccc(Cl)cc1 2294115 WJDAGZFMSFJJBM-UHFFFAOYSA-N 476.892 5.429 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccc(Cl)c1 2453799 RBMZZQVHRGHHNK-UHFFFAOYSA-N 451.777 5.112 0 40 JKAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc(-c3cccc(C)c3)n2-c2ccc(OC)cc2)cc1 2653786 OKJIKQIBMKRWEK-IBGZPJMESA-N 488.613 5.057 0 40 JKAB O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 2660007 WXLKGLMUBKXCDV-DEOSSOPVSA-N 481.335 5.372 0 40 JKAB COc1ccc(OC)c(-c2nc(C(=O)NCc3ccccc3Cl)cc3c2[nH]c2ccccc23)c1 2726720 MXNFLMXIIZHOII-UHFFFAOYSA-N 471.944 5.984 0 40 JKAB biogenic Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2ccc(Oc3ccccc3)cc2)OC1=O 3206301 VTYAMOTZMCYCHJ-OOAXWGSJSA-N 490.563 5.918 0 40 JKAB COc1ccc(NC(=O)c2c(Nc3ccccc3)sc(C(=O)c3ccc(F)cc3)c2N)cc1 3265803 JRIUTABKNFQHSH-UHFFFAOYSA-N 461.518 5.705 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccccc2Cl)cc1 3271489 SOLLCNBHRTUFEG-UHFFFAOYSA-N 464.978 5.717 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccc4c(c3)C(=O)N(c3cc(C)ccc3C)C4=O)sc2C)cc1 3298154 MCWOQCIAARHXGJ-UHFFFAOYSA-N 497.576 5.797 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nc2c(ccc3ccccc32)s1 3325418 JZNRSNOEKHQFOK-JOCHJYFZSA-N 485.996 6.603 0 40 JKAB CCOc1ccc(NC(=O)CN(C)c2ncnc3sc(-c4ccccc4)cc23)cc1OCC 3380280 ZICDTLOCJGYPHN-UHFFFAOYSA-N 462.575 5.231 0 40 JKAB COCCn1c(S[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nc2ccccc2c1=O 3446898 LSSWHDWYDDUEPW-XMMPIXPASA-N 473.598 5.132 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OCC 3643162 KPEKYEWWZNOKDD-HSZRJFAPSA-N 490.581 5.967 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)[C@@H](c3ccc(OC)cc3)C2)cc1 7059998 OTMYFRYQCXRHMA-HSZRJFAPSA-N 465.347 5.458 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C(\NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(Cl)cc1 8399522 VWVJHOHAQQZMDW-MTJSOVHGSA-N 489.786 6.373 0 40 JKAB COc1ccc(-c2cc(-c3cccs3)nc3sc(C(=O)c4ccccc4)c(N)c23)cc1OC 8448466 ZAJKNDDLMGQLBI-UHFFFAOYSA-N 472.591 6.522 0 40 JKAB Cc1cccc(CSc2nc(-c3cccc(C)c3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 8589106 MDNSSKFFEMSGMQ-UHFFFAOYSA-N 455.583 5.945 0 40 JKAB CCCCNC[C@@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1 8649011 PFEXDDSOJKRCPF-HSZRJFAPSA-N 482.468 6.876 0 40 JKAB C[C@H](Sc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1)C(=O)N[C@H](C)c1ccc(F)cc1 8725629 CFUGSYMBFDJHCA-FGSXEWAUSA-N 453.583 5.226 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N(Cc1ccco1)C1=CCCCC1 8745914 QFCMDHXPVSOSCH-UHFFFAOYSA-N 471.586 5.501 0 40 JKAB Cc1cccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 8755800 IQDMPIVKZFKJIU-OAQYLSRUSA-N 474.004 6.378 0 40 JKAB CCOc1ccc(-c2cc(OC)c3c(C)oc(C)c3/c(=N/c3ccc(OC)cc3OC)c2)cc1 8917861 OVKDSOOKLRSVSH-RMLRFSFXSA-N 459.542 6.374 0 40 JKAB biogenic Cc1ccc([C@]2(C)CC(C)(C)N(C(=O)COc3nc4ccccc4s3)c3ccccc32)cc1 8965105 BXQARPLCADPSSD-NDEPHWFRSA-N 456.611 6.505 0 40 JKAB O=C(N/C(=C\c1ccc(-c2ccc(Br)cc2)o1)C(=O)N1CCCCC1)c1ccccc1 8989952 DOQLUGHAFIOQAB-XLNRJJMWSA-N 479.374 5.493 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc2c(c1)OCCCO2 9028417 KUPLGSCPURZQIB-KRWDZBQOSA-N 492.626 5.127 0 40 JKAB COc1cccc2c1O[C@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccc(Cl)cc3)C[C@H]21 9033371 CSBNJXPGMPRBHA-KBMIEXCESA-N 494.931 5.306 0 40 JKAB biogenic COc1cc([C@@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)ccc1OCc1cccc(Cl)c1 9130426 HTZXRXRSWFNVEQ-FQEVSTJZSA-N 487.943 5.152 0 40 JKAB CC(C)(C)c1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1 9169077 UTZGDPAKVGUEKF-UHFFFAOYSA-N 451.379 6.365 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1ccc2ccccc2c1 9233175 SBJBGAMMNPUTMA-WGOQTCKBSA-N 469.537 6.794 0 40 JKAB Fc1cc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2N=CNC2=N3)ccc1Cl 9293269 HTJPYLQFLGXRFZ-VXKWHMMOSA-N 466.303 5.332 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1 9308956 VOMRBBDNSVQGKR-UHFFFAOYSA-N 463.006 6.442 0 40 JKAB Cc1ccc(Cn2cc(SCCNC(=O)C(=O)c3c[nH]c4ccccc34)c3ccccc32)cc1 9382947 RHLQRYZTQWDFGN-UHFFFAOYSA-N 467.594 5.571 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=S)NCc2ccccc2)cc1 9404347 UPQOAUXAONDTHM-QHCPKHFHSA-N 480.431 5.684 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c2ccccc2S1 9581016 AVEZLDINSMQABQ-LJQANCHMSA-N 487.654 5.398 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1 9581420 HTSGKJQDMSTCGS-QFIPXVFZSA-N 461.366 5.600 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nnc(C3CC3)n2C)cc1 9729324 MKTZXGSJQAVRPJ-RUZDIDTESA-N 497.624 5.324 0 40 JKAB C[C@@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)Nc1ccccc1-c1ccccc1 9790709 OJWVIMSNCTUTNS-RTBURBONSA-N 489.620 5.815 0 40 JKAB CCc1ccc(S(=O)(=O)c2cn(Cc3cccc(Cl)c3)c3cc(OC)c(OC)cc3c2=O)cc1 9859070 AHCYRCYACWKIRO-UHFFFAOYSA-N 498.000 5.116 0 40 JKAB O=C(O)c1cc(NCc2ccc(OCc3ccccc3Cl)cc2)ccc1N1CCOCC1 9892660 NVDVVVPEBLCNKR-UHFFFAOYSA-N 452.938 5.066 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3)c2)cc1Cl 10060036 ADUNJHMEUWODPV-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 10110763 SPJDMUOHWZNGSV-UHFFFAOYSA-N 450.604 5.084 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)COc4ccc(C)cc4C)cc3)nc2c1 10119805 QKCINIQFWJXTCR-UHFFFAOYSA-N 479.374 6.454 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2ccc(Cl)cc2)cc1 12252826 SWXPJGNGWPWZDD-UHFFFAOYSA-N 498.029 5.602 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(NC(C)=O)cc2)cc1 12478556 XMOHDUWQUGRHEN-AREMUKBSSA-N 489.572 5.084 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1 12594992 ZSIUGRZTJOEFFZ-UHFFFAOYSA-N 455.470 5.045 0 40 JKAB C[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl 12596421 YUSHQMULTBYKIK-OAHLLOKOSA-N 476.433 5.289 0 40 JKAB Cc1cc(C)cc(N(C(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)c2nc(-c3ccc(Br)cc3)cs2)c1 12632127 CADISRIFAJARQF-TYPHKJRUSA-N 495.486 7.680 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 12650739 AQZRQLWFIZFGNA-UHFFFAOYSA-N 494.995 6.100 0 40 JKAB O=C(Nc1cc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)ccc1Cl)c1cccs1 12676988 FUIAPGZHSYSOOP-UHFFFAOYSA-N 497.045 5.222 0 40 JKAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(C(=O)c2ccccc2)cc1 12732300 OQDSSCWQGWVDHQ-UHFFFAOYSA-N 459.933 5.673 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccn1)N(C(=O)c1csnn1)c1ccccc1-c1ccccc1 12871234 FXDFVSKVPWZUIA-SANMLTNESA-N 497.624 5.437 0 40 JKAB CN(C(=O)CSc1nnc(COc2ccccc2Cl)n1C)C(c1ccccc1)c1ccccc1 12987355 DJHHJWNMQSHRIV-UHFFFAOYSA-N 493.032 5.388 0 40 JKAB O=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)Nc1nc2c(s1)CCCC2 13063093 GLCOQIARUCABBC-UHFFFAOYSA-N 452.967 5.243 0 40 JKAB COc1ccc([C@@H](CNc2nc(CN3CCC(C)CC3)nc3sc4c(c23)CCC4)N(C)C)cc1 13068837 CUDHGURZSCBGIB-JOCHJYFZSA-N 479.694 5.135 0 40 JKAB CN(Cc1cccc(Cl)c1)Cn1nc(-c2ccc3c(c2)OCO3)n(-c2ccccc2)c1=S 13072095 VCGQZOGPAUXBSK-UHFFFAOYSA-N 464.978 5.542 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2F)c1 13497971 BOMQAFYODOJHOH-RUZDIDTESA-N 466.578 5.272 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499268 APTSITJKMBVWFX-VWLOTQADSA-N 488.636 5.130 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)CC1 13562743 GSFYMWFCRYFCTD-UHFFFAOYSA-N 498.005 6.491 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 13623753 QQYPNDKPJDVUBU-QUCCMNQESA-N 484.482 5.250 0 40 JKAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 13647601 OFRAZNFQVUNYEV-UHFFFAOYSA-N 490.556 5.136 0 40 JKAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(C2CCN(Cc3ccccc3)CC2)C4)cc1 13733764 DSJMMPYEXROBTQ-UHFFFAOYSA-N 482.580 5.285 0 40 JKAB biogenic CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 13871286 WNWOITKDCHAWSZ-ZDUSSCGKSA-N 465.406 5.555 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)ccc1OC(=O)c1cccc(C)c1 13928951 XCOPLXZLWDRQQR-JAIQZWGSSA-N 482.319 5.874 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)NC2CCCCC2)c1C 13940176 XWENWUCGYSYTEL-UHFFFAOYSA-N 493.025 5.275 0 40 JKAB CC(C)CCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 13942474 OYJFDEKYZJXXIS-AREMUKBSSA-N 463.408 7.733 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Nc3c(C)cc(C)cc3Cl)c2)cc1 14129444 YSSVFYQVXQNBQW-UHFFFAOYSA-N 487.021 5.741 0 40 JKAB COc1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)c(Cl)c1Cl 14186318 ZBBGQBVDLLGNBF-UHFFFAOYSA-N 458.791 5.006 0 40 JKAB CN(Cc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)Cc1ccccc1Br 14240259 DDWQJKZMVWMFGB-UHFFFAOYSA-N 458.356 5.185 0 40 JKAB COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 14269457 XMXAEOLPAFMEBI-UHFFFAOYSA-N 465.314 5.087 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C)cc4C)cc3n2)c(C)c1 14272823 SXPJUTYFSAHNSY-UHFFFAOYSA-N 471.605 5.518 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1 14275760 RUQVCGCLUDTQKA-UHFFFAOYSA-N 497.374 5.096 0 40 JKAB COc1ccccc1-c1nnc(SCCCn2c(=O)[nH]c3ccccc32)n1CCc1ccccc1 15089310 RREJYYOCOJKLLS-UHFFFAOYSA-N 485.613 5.022 0 40 JKAB O=C(Nc1ncc(Cc2ccccc2F)s1)C1=Cc2cc(Br)ccc2OC=C1 15838616 QXLPPFHBSBCSPE-UHFFFAOYSA-N 457.324 5.564 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1OCC 16044914 KCTKNHRCJUPNHP-LJQANCHMSA-N 473.548 5.967 0 40 JKAB CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2)N1c1ccc(Br)cc1 16138869 OAVRPTHWCMOZTH-QFIPXVFZSA-N 454.755 6.030 0 40 JKAB FC(F)(F)c1cccc(Nc2cc(-n3nc(-c4ccccc4)cc3-c3ccccc3)ncn2)c1 16492679 ZCYBCEGANXIZPN-UHFFFAOYSA-N 457.459 6.759 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(F)c3)n2-c2ccccc2)cc1 16789322 UUTWYGMISZTBIJ-UHFFFAOYSA-N 462.550 5.333 0 40 JKAB COc1ccc(-c2nc(C)c(C(=O)N(C)CC(=O)Nc3c(Cl)cccc3Cl)s2)cc1OC 18040328 ULOMZRPQGPDCKO-UHFFFAOYSA-N 494.400 5.153 0 40 JKAB CO[C@H](C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@H](OC)c3ccccc3)cc2)cc1)c1ccccc1 18142115 WUJOJBBSXSSJRK-ISILISOKSA-N 494.591 5.930 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008188 GYZAEITXAIMFPD-VWLOTQADSA-N 490.556 5.146 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@@H]1CCCc2ccccc21)c1ccc(Cl)cc1 20014302 LHVSFCVQCYFFLR-HSZRJFAPSA-N 499.032 5.046 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 20046980 KVCHBINHVSLXRS-FQEVSTJZSA-N 498.670 5.188 0 40 JKAB O=C(CSCc1ccccc1Br)N1CCN(c2cccc(C(F)(F)F)c2)CC1 20242103 JXMQVHGLPWNSSP-UHFFFAOYSA-N 473.358 5.050 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)c1 20314152 UWYQMTGPPBFWDM-KRWDZBQOSA-N 473.598 6.534 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4C)cc3)nc2c1 20314212 YOSQFPKMUZIDTK-KRWDZBQOSA-N 473.598 6.209 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 20452075 HXUOKLPVUZOQKF-VWLOTQADSA-N 474.582 5.745 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 20484600 RGMNHEJPHKWZSM-UHFFFAOYSA-N 457.555 5.043 0 40 JKAB O=c1cc(-c2ccccc2Cl)[nH]c(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)n1 20634935 KNNTYMXCMSQMTM-UHFFFAOYSA-N 460.324 6.098 0 40 JKAB CCCCCOc1ccc(/C=N/NC(=O)c2cc3ccccc3cc2O)cc1Br 22022867 KYXIKMITXHJBPF-MFKUBSTISA-N 455.352 5.641 0 40 JKAB Cc1nc(NC(=O)COc2ccc(C3CCCCC3)cc2)ccc1I 22529255 NXDGOFNXYOROOR-UHFFFAOYSA-N 450.320 5.060 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)C2=O)cc1 22742751 OJNBRQQHNIBDKK-OAQYLSRUSA-N 485.392 5.978 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)Nc1nn(Cc2ccc(F)cc2)cc1Br 27916967 MUSBLOSMJDNJSP-UHFFFAOYSA-N 457.225 5.496 0 40 JKAB O=S1(=O)C[C@H]2N=C(SCc3ccccc3Cl)N(c3cc(C(F)(F)F)ccc3Cl)[C@@H]2C1 32640459 BEXRWGUICAPVNX-NVXWUHKLSA-N 495.375 5.287 0 40 JKAB Cc1cccc(Nc2nnc(SCc3cc(=O)n4c(n3)sc3ccccc34)s2)c1C 32910112 HMZZOCWYARZWFO-UHFFFAOYSA-N 451.602 5.413 0 40 JKAB Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2ccccc2c(=O)n1Cc1ccccc1 32984737 PKTMHJHGQJDQPS-UHFFFAOYSA-N 473.985 6.354 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)cc1 33000737 LYPWVYPPQZSQOZ-UHFFFAOYSA-N 463.584 5.596 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 35271581 CTKSLVLDAKRMJB-OVCLIPMQSA-N 478.017 6.242 0 40 JKAB Cc1nc(Nc2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc2)cc(-n2ccnc2)n1 38670591 LTTZPCPOCYPDEA-UHFFFAOYSA-N 485.935 5.583 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)c(Cl)c3)cnc2SCC(=O)Nc2cc(C)on2)cc1 44086610 GFNGXGNXJQIRRB-UHFFFAOYSA-N 473.385 6.182 0 40 JKAB Nc1c(-c2nc(-c3ccc(Br)cc3)cs2)nnn1-c1cccc(C(F)(F)F)c1 44165756 DTXZKSPEHKQGSQ-UHFFFAOYSA-N 466.286 5.421 0 40 JKAB COc1ccc(-c2nn(CN3CCN(c4cccc(C)c4C)CC3)c(=S)n2C(C)C)cc1 57911448 WYLYFVFMRAJAKP-UHFFFAOYSA-N 451.640 5.067 0 40 JKAB CC1CCN(C(=O)c2ccc3oc(-c4cc(Cl)c(Br)c(Cl)c4)nc3c2)CC1 59843015 XWRQXVZNEOZZDQ-UHFFFAOYSA-N 468.178 6.436 0 40 JKAB CN(c1ccccc1)C1CCN(C(=O)c2ccc(COc3cccc(Br)c3)o2)CC1 70038881 OUOQIXFQTCQZFS-UHFFFAOYSA-N 469.379 5.362 0 40 JKAB CC(C)n1c(/C=C\[C@H](O)CC(=O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21 71609607 CHEYRYWZYKYUHU-NALLFNBYSA-N 465.565 6.093 0 40 JKAB CC(C)(C)OC(=O)N1CCN(c2ccc([C@H]3CCCCN3C(=O)OCc3ccccc3)cn2)CC1 72216433 NUHSNTSCRPTRAW-HSZRJFAPSA-N 480.609 5.003 0 40 JKAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCCOc4ccccc4Cl)cc3)ccc12 89568507 ZGYFIBMAWUGGLU-UHFFFAOYSA-N 464.901 5.570 0 40 JKAB COc1ccc(-c2nc(-c3noc4ccc(C(=O)NCc5ccc(F)c(F)c5)cc34)cs2)cc1 96037873 CYHCCNZEZVWJES-UHFFFAOYSA-N 477.492 5.835 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)N=C1c1ccccc1 96399325 CAPBCOULVRHOIO-UHFFFAOYSA-N 458.990 5.848 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)c4ccccc4)[C@H](c4ccc(C)cc4)C3=C(O)C2)cc1 100425987 LJABPVSFBBLPGX-VCTRWQRLSA-N 498.626 8.167 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)c3ccccc3)[C@H](c3c(F)cccc3Cl)C2=C(O)C1 104123113 PAUMYGQUCGVVTI-AREMUKBSSA-N 474.963 7.585 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1Cc1c(F)cccc1Cl 106741066 UIWFSCRHJKPVAO-ZDLGFXPLSA-N 480.369 7.113 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 106761673 GMIGRNSUFWVMCF-JLPGSUDCSA-N 495.984 6.043 0 40 JKAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)CC1 108228283 YNRUYICCDGOTKV-AWEZNQCLSA-N 484.811 5.111 0 40 JKAB CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118916630 CKDZWMVGDHGMFR-GDQQGAEBSA-N 456.755 8.740 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1Cc1ccccc1Br 215057405 QMXMJMZDNWIGOG-YBFXNURJSA-N 474.763 6.599 0 40 JKAB CCOc1c(OC)cc(Br)cc1[C@@H]1[C@@H](c2ccccn2)N=C2SC[C@@H](CC)N21 222660156 HYUVNRWWKGJKRR-NIKGAXFTSA-N 462.413 5.231 0 40 JKAB CN(c1ccc(C(=O)NCc2ccc3ccccc3c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 222769933 NTQKUSQMTWFZGT-UHFFFAOYSA-N 464.974 5.248 0 40 JKAB C[C@@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222849536 CNXZGAIXBZTHCR-FQEVSTJZSA-N 454.998 5.143 0 40 JKAB C[C@H](NC(=O)CN(c1ccccc1Oc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222961708 BOFCREHEIQVSKV-FQEVSTJZSA-N 478.614 5.001 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C)C(=O)NCc2ccc(Cl)cc2)cc1 222992756 GIXNBARRPKJQNO-HXUWFJFHSA-N 464.993 5.015 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(C)cc1 223145245 DUZLPJGVBMTWSO-RTBURBONSA-N 491.495 5.323 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 223361515 VPIPGCZFRDLGEG-IBGZPJMESA-N 479.448 5.794 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 223368533 VTWIURIAVBVERP-CUNXSJBXSA-N 460.593 5.231 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 223419420 BAKYJOHJEIHWRW-LJQANCHMSA-N 485.455 6.413 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(F)cc1 223422853 RAKQENBYJBHJRJ-CUNXSJBXSA-N 476.592 5.068 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 223478684 UGRHFWFTHSOESB-CUBQBAPOSA-N 472.629 5.237 0 40 JKAB COc1ccc(CN(C(C)=O)[C@H](C(=O)NCc2ccc(Cl)cc2Cl)c2ccccc2)cc1 223541723 LRVIPOZXSCSRSB-DEOSSOPVSA-N 471.384 5.408 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1OC 223789986 IXHYBAARGBUYLK-IWQUUTMOSA-N 478.614 5.440 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223817418 CIRYYNWVNAJIMN-JOCHJYFZSA-N 499.479 6.089 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1 223883859 HOXRIVKMKXTWNV-RBUKOAKNSA-N 459.438 5.149 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1 223883904 HOXRIVKMKXTWNV-RTBURBONSA-N 459.438 5.149 0 40 JKAB Cc1c(Cl)cnc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)c1Br 223986726 BDWPPUZMJNAMKM-UHFFFAOYSA-N 473.267 6.258 0 40 JKAB COc1cccc(CN(C(=O)CCc2cccc3ccccc23)[C@H](C)C(=O)NC2CCCC2)c1 224042112 VXHVNYBVQMYZPH-OAQYLSRUSA-N 458.602 5.257 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224258980 CYIBKNPKXDECAQ-SANMLTNESA-N 474.670 5.642 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 224318908 AEAASAZEEQXXEW-CLJLJLNGSA-N 474.029 7.097 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 224411984 YYOIOBQZJWMURR-MHZLTWQESA-N 490.619 5.540 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224423752 TXPOHXWPYVBDBW-AREMUKBSSA-N 460.593 5.231 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c1 224451019 MBAIHECQJYGNJR-KRWDZBQOSA-N 497.488 5.425 0 40 JKAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccc(Cl)cc1 224503109 YUKHWWNXHSFUHL-UHFFFAOYSA-N 464.993 5.276 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1cccc2ccccc12 224631341 NCEYMPVJDDWSMW-UHFFFAOYSA-N 466.364 7.377 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccc2ccccc2c1 224640864 GPQZXAQBKWEECD-UHFFFAOYSA-N 476.370 6.832 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)c(OC)c1 224823644 HBQFOXHQTCKYNE-JWQCQUIFSA-N 456.571 5.067 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccccc2SC)S(C)(=O)=O)cc1 224881049 VECRYUKHOOXZKZ-LJQANCHMSA-N 462.681 5.321 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 224939354 UODZSJZAUCLKSM-HNNXBMFYSA-N 471.425 5.309 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224959511 XVHNPFLBCDTMIG-MHZLTWQESA-N 492.660 5.781 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)c1cccc(I)c1 224961777 AEHIZMCRTHYKJI-UHFFFAOYSA-N 466.171 5.261 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)s1 225120842 DENBRCUSRLBBEK-NHCUHLMSSA-N 471.051 5.877 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 225247702 OWQHNFCBRAQJJW-IRXDYDNUSA-N 451.394 5.013 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 225331456 AAJHYQDGOZJRFT-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 225353228 OMMARDYVNBMGLD-QFIPXVFZSA-N 465.421 5.323 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccccc3Cl)no2)n1Cc1ccc(Cl)cc1 225538851 XDVXXWAFYBCFLK-UHFFFAOYSA-N 495.391 6.094 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 225684013 KKZCSAQDYAUBTJ-QVKFZJNVSA-N 469.840 5.911 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc2n1Cc1ccc(Cl)cc1 225782807 OVFLOHXQHXUZJN-UHFFFAOYSA-N 480.998 5.719 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(Sc4ncccn4)n3)CCCCC2)cc1 225991862 BDODOBXQOSOMJO-UHFFFAOYSA-N 489.045 5.399 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(C(=O)O)o3)c(Br)c2)cc1 226355402 PBKFWHAYHTURRG-UHFFFAOYSA-N 473.348 5.097 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccc(F)cc3)c3ccc(F)cc3)[C@H]2C(=O)N1c1c(F)cccc1F 230106632 ZZYUIKPCFCGYGT-QKFIJCJASA-N 475.441 5.667 0 40 JKAB CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C)[C@H](O)[C@H]1O 248328868 CDDWAYFUFNQLRZ-JCNGIEIWSA-N 474.726 5.083 0 40 JKAB endogenous,in-man CC(C)Oc1ccccc1NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)c(F)c2)N1 257295109 QWZPGPOFJABGKA-DPQOWFAMSA-N 499.030 6.043 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 257324483 WOVXWFTWTKVBGG-BVSLBCMMSA-N 490.957 6.136 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)C2)cc1OCc1ccccn1 257330012 XMKPFFBROBKNFS-NRFANRHFSA-N 467.569 5.312 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)sc2c1CCCC2 408546481 SUPQWKFTBDNAPO-XMMPIXPASA-N 496.610 5.033 0 40 JKAB O=C1CS[C@@H](c2ccc(OCc3ccccc3)c(Br)c2)N1c1ccc(Cl)cc1 408558026 RONJATBCBYKKBR-QFIPXVFZSA-N 474.807 6.460 0 40 JKAB CCOc1ccccc1N(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(OC)cc1 408626075 LFAMYTIKAJTTPG-UHFFFAOYSA-N 466.386 5.796 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 408627246 YSTMJDDVUHFLLT-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)c(OC)c(OC)c2)C(=O)O)o1 408633955 QIFMRTOKFAITDX-PXNMLYILSA-N 483.329 5.287 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1 408695530 QZGBDJNQKHHWGT-UHFFFAOYSA-N 472.994 5.626 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(OC)c3)nc2-c2ccc(Br)cc2)cc1 408698541 NXKBJCUROYVHTR-UHFFFAOYSA-N 493.361 5.356 0 40 JKAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)N1CCc2ccccc2C1 408703176 DWFOKGMVTCCVDA-SANMLTNESA-N 463.002 5.313 0 40 JKAB Cc1sc(NC(=O)[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(C)C)nc1-c1ccccc1 408737055 LIYQNGPZHYYPNL-RUZDIDTESA-N 483.637 6.030 0 40 JKAB O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc2nc(SCc3ccccc3Cl)sc2c1 408748839 CFZZTDGRGFMLAT-ISZNXKAUSA-N 471.003 5.703 0 40 JKAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OC 408779868 MMWVMCRWNKTWGF-SARUNTBLSA-N 463.397 5.018 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2c(C)n(Cc3cccc(F)c3)c3ccccc23)S1 408803590 QVJIOXSOONZWSR-UHFFFAOYSA-N 486.592 6.217 0 40 JKAB CCCc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1cc(OC)ccc1OC 408825238 JJHUOONYWBVCBA-UHFFFAOYSA-N 472.610 6.550 0 40 JKAB O=S(=O)(Nc1ccc(Br)cc1)c1ccc(NC(=S)Nc2ccccc2)cc1 408927220 YRBHYEVMMFMAPY-UHFFFAOYSA-N 462.394 5.059 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 409002090 MCNQNNFXGQVPKN-FQRUVTKNSA-N 465.590 5.801 0 40 JKAB O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1 409006849 QYOOMJDLZILTQS-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB Cc1cccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c1C 409027346 AUQDTCABPYHNKZ-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409062753 AGBDCZHVTWAARM-UHFFFAOYSA-N 453.369 6.151 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2cccc3ccccc23)cc1 409092806 ZEMJTSREBGWXCJ-UHFFFAOYSA-N 451.595 6.702 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCc1cccc2ccccc12 409118755 UJJZQYCHVKZPQK-UHFFFAOYSA-N 475.588 8.222 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 409181831 FZHMJMNOIMQZBH-FADFPCINSA-N 472.585 5.421 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)c2ccccc2n1Cc1ccccc1F 409211589 LTBSYEOEXYHOHE-FMCGGJTJSA-N 480.561 5.373 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O 409247966 JAIFNUVPHBJDHI-XDHOZWIPSA-N 496.810 5.754 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1Cl 409323348 NKXRODCBEFPKGH-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB COC(=O)c1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1 524729660 CJFSQCARTCIXEG-QGZVFWFLSA-N 476.868 5.047 0 40 JKAB biogenic C[C@H]1COc2ccccc2CCCCC2(CCN(C3CCN(Cc4ccccc4)CC3)CC2)C(=O)N1 643563496 AAJHRFVIPOODRZ-VWLOTQADSA-N 489.704 5.043 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC(c4cccc(Cc5ccccc5C)n4)CC3)CCOCC2)cc1 2037845527 HYCLMHDAIJMEAS-UHFFFAOYSA-N 468.641 5.744 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3sc(C)c(C)c3c2=O)cc1 686578 KHKHQIDFGCGILK-UHFFFAOYSA-N 483.590 5.333 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNCc1ccco1 706998 NICAUZDOJWLLJD-RUZDIDTESA-N 450.582 6.336 0 40 JKAB O=C(CSc1nnc(CNc2ccccc2Cl)n1-c1ccccc1)Nc1ccccc1Cl 877739 GBXOLVDVNAFRSH-UHFFFAOYSA-N 484.412 5.917 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(COc3cccc4cccnc34)n2-c2ccccc2)c1C 892137 KWYIDVSDZNPSHY-UHFFFAOYSA-N 495.608 5.742 0 40 JKAB CC(=O)N(CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1cccc2ccccc12 988093 ZBOIRTQQRAVCDP-RAWLKHAVSA-N 486.571 5.085 0 40 JKAB Cc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1Cl 1014999 AMMXRAOYVCWDAI-UHFFFAOYSA-N 499.858 5.373 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2C)c1 1331601 PZPLCIGHWJIDMT-NDEPHWFRSA-N 484.621 5.699 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccc(C)cc2)cc1 1331657 RHQNOZAIABLGNZ-MUUNZHRXSA-N 484.621 5.699 0 40 JKAB CC(=O)c1cc2c(cc1N(C(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)OCO2 1341540 CUQJIPMAPNYTOG-SANMLTNESA-N 488.540 5.048 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCCc2ccccc21 1418644 WYZLDXXKZDNSEN-CZUORRHYSA-N 466.916 5.851 0 40 JKAB CC(=O)Oc1c(C/C=C/c2ccccc2)c(OC(C)=O)c2cc(Br)ccc2c1OC(C)=O 1593917 JSJPQAVTYZDIIJ-JXMROGBWSA-N 497.341 5.634 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1673269 VHXBTYUELNNPQC-UHFFFAOYSA-N 469.362 7.245 0 40 JKAB O=C(COc1ccc(Cl)c(Cl)c1)Nc1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1 1750217 BJJNHDXKMSVOMG-UHFFFAOYSA-O 457.164 5.654 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nc(-c3ccccc3Cl)cs2)ccc1OCc1ccccc1 1791183 UBOIBNHCGHCCMM-WYMLVPIESA-N 476.985 6.703 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cc(Cl)ccc1Cl 1839324 NZUHSFQQPJVJJN-UHFFFAOYSA-N 476.351 6.129 0 40 JKAB O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1cc(Br)ccc1Cl 2056901 LRHSSRJPXHDSOH-UHFFFAOYSA-N 454.707 6.128 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(CC)cc3)nc3ccccc23)sc2c1CCC2 2082314 ZJDLANGMSGMLRD-UHFFFAOYSA-N 470.594 6.443 0 40 JKAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2 2091876 WZASMKFLEYNXPH-UHFFFAOYSA-N 450.000 5.952 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1cc(OC)ccc1OC)N(C(C)=O)c1ccccc1-2 2104429 MQOSOSRNOSDFDA-RUZDIDTESA-N 494.617 5.672 0 40 JKAB CCOC(=O)CCc1c(C)c2ccc(OCc3ccc(Br)cc3)c(C)c2oc1=O 2151840 XFCWMGVRAODADZ-UHFFFAOYSA-N 459.336 5.247 0 40 JKAB biogenic COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2N=CNC2=N3)c1 2209471 ABPXDZGVNJHGIP-LOSJGSFVSA-N 490.922 5.301 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(Cl)cc3)sc2c1 2228714 XAGJCHQGGOGMNG-JOCHJYFZSA-N 488.952 6.205 0 40 JKAB CCCOC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccccc4C)ccc3c2=O)cc1 2393205 USAXFYMZEJZUCJ-UHFFFAOYSA-N 458.510 6.348 0 40 JKAB biogenic O=C(NC1CCCCC1)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 2407073 LPFWKIPFIOYARR-UHFFFAOYSA-N 472.032 7.127 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1OC 2419630 JUGCJWPTBXNLDX-JWQCQUIFSA-N 472.932 5.161 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 2704518 ULUNBGKSTNYIQB-QFIPXVFZSA-N 465.864 5.045 0 40 JKAB COc1ccccc1-c1cc(-c2ccccc2OC)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 2733324 QILLJEUVWBKOSF-UHFFFAOYSA-N 473.985 7.000 0 40 JKAB O=C(OCc1ccc(Cl)cc1Cl)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 3266836 WIQABKWLMHNYNI-UHFFFAOYSA-N 484.788 5.482 0 40 JKAB C[C@H](NC(=O)C(=Cc1ccccc1OC(F)F)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1 3280680 HTTRHFZAEFDZAU-OALUTQOASA-N 464.512 5.426 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(SC(F)F)cc3)nnc2-c2ccncc2)cc1 3326087 PMEJLXMBNYREIX-UHFFFAOYSA-N 497.596 5.937 0 40 JKAB O=C(Nc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1Cl)c1cccs1 3343244 KKHVUYAEWPBGRS-UHFFFAOYSA-N 493.938 5.635 0 40 JKAB COCCCn1c(C)cc(C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)c1C 3457409 GCZQUNANYVTIAK-UHFFFAOYSA-N 468.069 5.747 0 40 JKAB CCCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 4535996 CKDZWMVGDHGMFR-AHURCFASSA-N 456.755 8.740 0 40 JKAB COc1cc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)cc(OC)c1OC 6289008 DFUNHQPXRPTLPO-UHFFFAOYSA-N 479.583 5.116 0 40 JKAB CC(C)c1ccc([C@H]2CC(c3ccc(-c4ccccc4)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 8442917 DMWKVRHODGBAOO-SSEXGKCCSA-N 495.648 6.480 0 40 JKAB CCOc1ccc2nc(NC(=O)c3nc(SCc4ccccc4C)ncc3Cl)sc2c1 8613873 OKWNLDYASRASJO-UHFFFAOYSA-N 471.007 5.991 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)ccc1N1CCCCC1 8686786 IRNRZWVAXGRIEF-UHFFFAOYSA-N 480.590 5.130 0 40 JKAB C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)n1cnc2scc(-c3ccc(F)cc3)c2c1=O 8717819 UVHHUGNTNLHXRT-NSHDSACASA-N 462.333 5.771 0 40 JKAB O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1ccccc1-c1ccccc1 8719245 QVOYNCZFHPYMTL-UHFFFAOYSA-N 497.668 5.710 0 40 JKAB Cc1ccc(C(=O)CSc2nc3c(c(=O)n2Cc2ccco2)C2(CCCC2)Cc2ccccc2-3)cc1 8742845 DHJWZHRSRUMJPB-UHFFFAOYSA-N 496.632 6.203 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nc(SCc4ccccc4F)n(-c4ccccc4)c(=O)c23)C1 8781082 UEWZTEFJJMJDAV-SFHVURJKSA-N 478.658 7.030 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)CN(CCc4cccc(F)c4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789554 MDMRLTHPXZBUPL-FKAPRUDGSA-N 495.598 5.144 0 40 JKAB biogenic O=C(COc1ccc(F)cc1)Nc1ccc2nc(SCCOc3ccccc3)sc2c1 8830919 WIWZTOSNQXPGLU-UHFFFAOYSA-N 454.548 5.624 0 40 JKAB CCCCCOc1ccc(C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1 8869858 ZFLKPCFBOXCTEM-DEOSSOPVSA-N 465.615 5.238 0 40 JKAB CCSc1nnc(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)s1 8878852 ZQIILRGAMLQZCO-KRWDZBQOSA-N 481.462 6.313 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)ccc3o2)c(C)c1 8899932 OEAMOKPNDDDUJT-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1cccnc1Cl 8900092 ZGHWSDJZZBXKNP-UHFFFAOYSA-N 475.673 5.400 0 40 JKAB O=C(NCc1cccnc1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1 8918615 OILXAFOIQPCNTQ-UHFFFAOYSA-N 457.331 5.471 0 40 JKAB biogenic COc1ccc([C@@]2(CCNC(=O)N3c4ccccc4Sc4ccccc43)CCOC(C)(C)C2)cc1 8951225 XTTKDZJSKIFSLY-LJAQVGFWSA-N 488.653 6.925 0 40 JKAB CC(C)Oc1ccc(CSc2ncnc3c2sc2nc(-c4ccccc4)c4c(c23)CCC4)cc1 9009010 KGAFSEVWMRBCPX-UHFFFAOYSA-N 483.662 7.475 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1 9062158 BLVLGAPTBRNBAY-UHFFFAOYSA-N 464.550 5.792 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 9064803 AHZOMKYWJLWNNZ-UHFFFAOYSA-N 460.386 5.980 0 40 JKAB Cc1cc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)no1 9187392 QRDQOYUONCGFQV-HXUWFJFHSA-N 455.297 5.763 0 40 JKAB Cc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C(=O)c4ccccc4)cc3)n2)cc1C 9368797 HFMIRJOKQUELTN-UHFFFAOYSA-N 471.607 5.785 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3nc(C)cs3)nnc2-c2c[nH]c3ccccc23)cc1 9382536 SOJMGEYUDCQCKT-UHFFFAOYSA-N 490.614 5.310 0 40 JKAB O=C(c1ccccc1Oc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1 9402383 GZQNJXHGLOYTGU-UHFFFAOYSA-N 473.504 6.609 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccccc1F 9441321 BPNWFEGWQOALPR-JOCHJYFZSA-N 476.577 5.038 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1cccc(Br)c1 9459743 VXZOYBZVPJLATM-UHFFFAOYSA-N 475.393 5.141 0 40 JKAB COc1ccccc1NC(=O)Cc1nc(CSc2nc3c(n2-c2ccccc2)CCCC3)cs1 9493221 BRTPAOBLEXEWKQ-UHFFFAOYSA-N 490.654 5.690 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1 9500016 SBRNKGVSXSVJCP-QGZVFWFLSA-N 464.566 5.970 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)OCC(=O)Nc3cccc(C)c3C)c2c1 9581376 KFHMYARSPNZOSE-UHFFFAOYSA-N 458.945 6.276 0 40 JKAB CCc1ccc(-n2c(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)nnc2-c2ccncc2)cc1 9635410 LYUICIMFGDLXGB-UHFFFAOYSA-N 498.612 5.571 0 40 JKAB c1ccc(-c2cc3c(Sc4nnc(-c5cccs5)n4C[C@H]4CCCO4)ncnc3s2)cc1 9671238 UXUHEYXZFBHIRY-MRXNPFEDSA-N 477.640 6.009 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)cc1 9750078 ANHYZNRKOKAEDQ-UHFFFAOYSA-N 491.594 5.382 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CC(C)(C)CC(=O)NCCc3ccccc3)ccc21 9805502 SROBSRIOURHGRZ-UHFFFAOYSA-N 455.602 5.918 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)N(CCc2ccccc2)Cc2ccccc2)n1C 9953350 BFIMHOZSWHGIKL-FQEVSTJZSA-N 460.603 5.136 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4Cl)ccc3o2)cc(OC)c1OC 10120170 RYHOMWROSGAKJK-UHFFFAOYSA-N 473.312 6.080 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2cccc(Cl)c2C)cc1 10449755 RGSGZLHBLJCKPT-GOSISDBHSA-N 469.006 5.130 0 40 JKAB O=C(Nc1nc(CC23CC4CC(CC(C4)C2)C3)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 12311532 LZYAJEIULVTFLT-UHFFFAOYSA-N 499.702 5.329 0 40 JKAB S=c1sc2c(N3CCc4ccccc43)nc(-c3cccs3)nc2n1Cc1ccccc1 12376615 PCVIBYWRDKYYIH-UHFFFAOYSA-N 458.637 6.693 0 40 JKAB COc1ccc(O)c(-c2nc3cc(OC)ccc3n2-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1 12488799 SYJCQGLUFNQSPX-UHFFFAOYSA-N 474.601 6.716 0 40 JKAB FC(F)Oc1ccc(/C=C2\CCCC3=C2Nc2ncnn2[C@@H]3c2ccc(OC(F)F)cc2)cc1 12561597 BLHWFBFPZNZLER-CZIOWHBQSA-N 472.442 6.017 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C2CCCCC2)c1 12638240 CDSZIZACMKQGNC-UHFFFAOYSA-N 498.652 6.461 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)NCc1ccc(Cl)cc1 12648624 WARXJTJPXVISGE-UHFFFAOYSA-N 491.032 5.638 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CSc3nnc(COc4ccc(Cl)cc4)o3)c2)cs1 12757952 ZTSFRSLUCORDTM-UHFFFAOYSA-N 472.979 5.465 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2cccc(C)c2)c(NC(=O)c2cccnc2SC)c1 12782989 ULYOEMSDQWNOJB-UHFFFAOYSA-N 485.631 5.187 0 40 JKAB CC[C@H]1CCc2nc3sc(C(=O)Nc4ccc(OC)cc4OC)c(N)c3c(C(F)(F)F)c2C1 12858110 ZEXDYEADVNCIFR-NSHDSACASA-N 479.524 5.682 0 40 JKAB COc1ccc(NC(=O)Cn2c(C(C)C)nc3scc(-c4ccccc4Cl)c3c2=O)c(OC)c1 12921493 AUOMFFGLOVYJAK-UHFFFAOYSA-N 498.004 5.558 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2C(C)=O)cc1 13025506 SYVDDGFOYHVQLZ-SANMLTNESA-N 474.557 5.328 0 40 JKAB C[C@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)N[C@H]1CCCc2ccccc21 13120729 BXMDKIZCOMBPOH-UGSOOPFHSA-N 458.381 5.174 0 40 JKAB Cc1sc2ncnc(Sc3ccccc3C(=O)NCC34CC5CC(CC(C5)C3)C4)c2c1C 13129307 AWBYTIJXQVETGA-UHFFFAOYSA-N 463.672 6.406 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@H](C)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc12 13133899 PBSRWXKTMWQVIJ-LJQANCHMSA-N 497.576 6.372 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CN2C(=O)c3ccccc3C2=O)c1 13146146 CWFSJOKKZVVYIZ-UHFFFAOYSA-N 458.823 5.407 0 40 JKAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3cc(Br)ccc3Cl)n2)cc1 13147868 MMDFXIMWBDLTCP-UHFFFAOYSA-N 450.745 5.437 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498196 YVHBDIQQNPSHNT-VWLOTQADSA-N 450.579 5.571 0 40 JKAB Cc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13498198 MYXPHYBDRSGQHK-VWLOTQADSA-N 450.579 5.571 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)[C@H](c2nnnn2C2CCCC2)C(C)C)cc1 13499195 XZENPKRNNCSWKF-NDEPHWFRSA-N 498.675 5.954 0 40 JKAB CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13501126 JBNLADRCUHHQJP-RUZDIDTESA-N 488.611 5.296 0 40 JKAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN21 13540922 YCDBGHICHCSZPN-AALWMKDKSA-N 491.012 5.167 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 13562595 DILIGUMBPFBSNO-PMACEKPBSA-N 478.662 5.680 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 13583854 UWOXUMXCYCPCHO-UHFFFAOYSA-N 462.905 5.012 0 40 JKAB O=C1S/C(=C/c2ccc(I)cc2)C(=O)N1Cc1ccc(Cl)cc1 13945538 LBIRRIORMKSJFO-OQLLNIDSSA-N 455.704 5.181 0 40 JKAB O=C1c2ccccc2N[C@]2(C(=O)N(C/C=C/c3ccccc3)c3ccccc32)N1c1ccccc1 15225955 RNLDZULJGLOJIW-AVWDPNAHSA-N 457.533 5.672 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)cc1C 15228352 AUUBLLDXMFTJLY-NRFANRHFSA-N 486.410 5.622 0 40 JKAB Fc1ccc(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(OCc3ccccc3)cc2)c(F)c1 15930954 GMKBBYDHMSEYDF-MUUNZHRXSA-N 474.938 7.553 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CNCCc3ccccc3)sc3c2CC[C@@H](C)C3)cc1 15946846 CYPBRBXQQAKYGG-LJQANCHMSA-N 491.657 5.295 0 40 JKAB COc1ccccc1CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)C1=O 16042482 PIHNXPWCRIIZRE-PDDLMNHVSA-N 493.607 5.185 0 40 JKAB biogenic CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4cccc5ccccc45)cc3n2)cc1 16193182 YGGCNWDOWNZOLM-UHFFFAOYSA-N 484.987 6.587 0 40 JKAB O=C1S/C(=C\c2ccc(I)o2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 16384723 ZSXTXRWEAAHKNJ-SDQBBNPISA-N 480.110 5.428 0 40 JKAB O=C(Nc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1)Nc1ccccc1C(F)(F)F 16449442 WSHHNEGUUMCIRA-UHFFFAOYSA-N 482.384 7.012 0 40 JKAB CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4cccc(OC)c4)C3)nc3ccccc32)cc1 16902476 DROFHGJBOTVPRY-NRFANRHFSA-N 455.558 5.207 0 40 JKAB CC(C)C[C@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 20111124 WMPKBTHZCXYNMH-DEOSSOPVSA-N 489.012 5.578 0 40 JKAB CCOc1cccc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCCCCCCC3)c1 20177726 MRDASCPUDFOTNS-UHFFFAOYSA-N 471.663 7.184 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1 20239925 DPCWBHGHFFCHDK-UHFFFAOYSA-N 472.698 6.113 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 20460232 BSRFTVBXYXLPIY-UHFFFAOYSA-N 475.035 5.671 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCc4cc(=O)n5oc(C)cc5n4)sc3c2)cc1 20583378 SKDLHZDTXFUIOQ-UHFFFAOYSA-N 462.556 5.059 0 40 JKAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)cc1 20797424 PXNUGISTQCRCJS-XMMPIXPASA-N 458.949 6.016 0 40 JKAB COc1ccc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(OC)c(OC)c2)cc1 21117233 AAFRDJYUZDYAAC-HXUWFJFHSA-N 468.600 5.244 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3C3CCCC3)cs2)cc1OC 21332785 DIAWRRPZSQIILR-UHFFFAOYSA-N 479.627 5.945 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1 21577682 FBGNMLIXYREKTI-UHFFFAOYSA-N 497.595 5.536 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2cccc(Cl)c2)cc1 22275970 DJKZMUYCPUSQFP-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c(C)c1 22314989 TYRLFMSUAQTEHD-SFHVURJKSA-N 491.440 5.683 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431811 RSAHBPOWFSVWKS-QHCPKHFHSA-N 471.022 5.420 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](C(=O)N(C)Cc3cccc(Cl)c3)C2)c2ccccc12 23537085 CCVNFZMEGGUUEB-IBGZPJMESA-N 450.966 5.013 0 40 JKAB COc1cccc(CN(C(=O)CSc2nnc(-c3ccccc3)o2)C23CC4CC(CC(C4)C2)C3)c1 24631407 BCQVEECGKSPGOY-UHFFFAOYSA-N 489.641 5.835 0 40 JKAB CC(C)(C)n1nnnc1[C@@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccc(F)cc1)Cc1ccco1 26439142 YNHWSBATNPTUPW-JOCHJYFZSA-N 487.501 5.971 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 27745808 CKUSJKJTEKUJMV-OAQYLSRUSA-N 498.472 5.782 0 40 JKAB Cc1nonc1COc1ccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc1 27795567 PSDPFPPIJKBYLV-UHFFFAOYSA-N 473.967 5.007 0 40 JKAB CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2cc(Cl)ccc2Cl)c1=O 28538237 RGGJTVBZUVLMQA-UHFFFAOYSA-N 467.378 5.018 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1Cl 30855356 JAHQAYPJKGSEGR-RUZDIDTESA-N 495.000 5.543 0 40 JKAB C[C@H](CNC(=O)CCc1ncc(-c2ccc(F)cc2F)o1)c1nc2ccccc2n1C(F)F 32879923 UIYBRLWCLQCLOD-CYBMUJFWSA-N 460.431 5.217 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2[C@H]2CCCC[C@@H]2C)c1 32954418 WAFKWEPEAQPHHV-PXNSSMCTSA-N 464.591 5.464 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1cc(O)nc(SCC(=O)Nc2ccccc2F)n1 33170088 UBMCTHJGZAMBLR-UHFFFAOYSA-N 452.536 5.151 0 40 JKAB Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc3c(c(-c4cccs4)c12)CCCC3 40486442 PBXFZLAPRCVVDY-UHFFFAOYSA-N 473.545 6.757 0 40 JKAB CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccncc1)[C@]21C(=O)Nc2ccccc21 43727025 CDKPVMWAAKYWAN-WJQRCLFPSA-N 491.591 5.060 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2cc(Cl)ccc2C)cc1 44802802 DCRXNWXPWOHPML-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 44841290 SSGJQXNWASUCQT-UHFFFAOYSA-N 477.413 5.232 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)Oc2ccccc2C(C)C)cc1OC 44903931 JYYNOEQGIBOFFG-HXUWFJFHSA-N 490.600 5.206 0 40 JKAB CSc1ccccc1NC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O 46007403 ROZQWZZUYDWAFQ-UHFFFAOYSA-N 452.601 5.346 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc5nsnc5c4)ccc3o2)c1 57314157 QWJJGLSGWJPNFU-UHFFFAOYSA-N 459.556 5.243 0 40 JKAB O=C(Nc1cccc(CNC(=O)c2sc(-c3ccco3)nc2-c2ccccc2)c1)c1cccnc1 62564184 KMAPUWBOTKYULF-UHFFFAOYSA-N 480.549 5.647 0 40 JKAB O=C(Nc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1)N1CCCCCC1 62590031 JBFKWUUUAFEQSD-UHFFFAOYSA-N 475.920 5.568 0 40 JKAB CCCCOc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4ccccc4)oc3C)ccn2n1 64977380 DLORREFJOZPEJM-UHFFFAOYSA-N 454.530 5.354 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)c1 67217775 BOTQXBQGYFHDOJ-UHFFFAOYSA-N 471.604 5.347 0 40 JKAB O=C(CCc1nc(-c2ccsc2)no1)N[C@H](c1ccccc1)c1ccc(Br)cc1F 69946274 ATGUURCMWVSMCH-OAQYLSRUSA-N 486.366 5.538 0 40 JKAB C[C@H](NC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)c1ccccc1 85606407 XEWLPHULGYTRGJ-BKTGTZMESA-N 493.327 5.797 0 40 JKAB COc1ccc([C@H]2CCCN2C(=O)C[C@@H](Cn2cnnn2)c2ccc(Cl)cc2)c2ccccc12 95474150 WDKCYTAPTNANOZ-YADARESESA-N 475.980 5.026 0 40 JKAB C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 95914433 DCGUKHULKAAOPB-KOXNPNAYSA-N 474.726 5.680 0 40 JKAB biogenic,in-vitro Cc1cc(C)n(C(=O)c2scc(-c3ccc(F)cc3)c2S(=O)(=O)N(C)c2cccc(F)c2)n1 98212012 OAOQYCAEWDAIGT-UHFFFAOYSA-N 487.553 5.020 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 107041914 KRFXFNFQFQWXEK-UHFFFAOYSA-N 457.184 7.500 0 40 JKAB C[C@H](NC(=O)CSc1nc2ccccc2c2nc(-c3cc4ccccc4o3)nn12)[C@@H]1C[C@H]2CC[C@H]1C2 107542022 VKOVWSWDNMQUCY-NTLWEQJWSA-N 497.624 5.724 0 40 JKAB CC(C)c1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 144574866 NYYZNDUWKRUOQX-UHFFFAOYSA-N 477.413 5.951 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 197758132 VQPCZIVJALUKKF-IBGZPJMESA-N 452.576 5.396 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1CCc1ccccc1 206593928 QINXVNPXAKZMAD-UHFFFAOYSA-N 486.018 5.094 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2cccc(C)c2C)cc1 222843443 BOJOOIBINYWPPY-UHFFFAOYSA-N 472.610 5.277 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 222865922 QLHHZTUJFWHZAB-MRXNPFEDSA-N 451.007 5.044 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc2Cl)c1 222934812 VJJPDOMOUITSAO-IBGZPJMESA-N 497.060 6.127 0 40 JKAB COc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223090362 FZKYVYAAEXPNID-SFHVURJKSA-N 477.070 5.553 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223117948 OPHOPNXWBOJXDZ-RPWUZVMVSA-N 461.587 5.653 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 223170132 GOFLMRLPGKCJNR-ITYLOYPMSA-N 468.578 6.045 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223175540 FNVOTECFMQPAEF-NRFANRHFSA-N 481.489 5.949 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c2ccccc2O1 223198819 CABASSTYOUUDIQ-QHCPKHFHSA-N 464.587 5.300 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n(-c2cccc(Cl)c2)c1C 223372382 VBUWYNDEHPMOKO-SVBPBHIXSA-N 487.072 6.624 0 40 JKAB CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223392174 MPWPAPGWORIXMB-MHZLTWQESA-N 495.019 5.196 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 223438648 JEZHCFABJLUGHV-SANMLTNESA-N 497.010 5.414 0 40 JKAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)c(Cl)c1Cl 223577492 LNCDZHRCJPUTLM-UHFFFAOYSA-N 484.405 5.170 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 223646939 FVMYYYFITOYMCO-CUNXSJBXSA-N 493.047 5.582 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 223760524 SDLRNGBRJPTJTD-WXVAWEFUSA-N 490.619 5.376 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 223827817 BOYBUYIVKYRDJM-KRWDZBQOSA-N 451.394 5.096 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223970349 KUOSDKUPWXEFEK-LJQANCHMSA-N 489.487 6.526 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 223978413 VUQKEGREVMWEJQ-OAHLLOKOSA-N 499.891 6.215 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)s2)cc1Cl 224039041 KIUPYAIDYMFWJX-LEWJYISDSA-N 460.024 5.307 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(C(C)C)cc1 224374931 ZORMQEZJCPQYAT-KAYWLYCHSA-N 452.627 6.481 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1ccc(C(C)(C)C)cc1 224521740 RDWGOFUQJHKKJU-UHFFFAOYSA-N 472.412 7.521 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224548102 BTSLVCKTFOAKJX-RUZDIDTESA-N 485.628 5.160 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 224671855 RTBKWYNHOODLSX-QGZVFWFLSA-N 451.007 5.293 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)c1 224676441 WTLFDYPQFHWDGS-LJQANCHMSA-N 491.495 5.241 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224943895 WMNBRUJPPFWPPF-QHCPKHFHSA-N 479.061 5.334 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224954443 GAKKKRWUQYRRAG-GDLZYMKVSA-N 486.631 5.766 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225155823 IGLVFJORJDWLJP-QZTJIDSGSA-N 465.421 5.484 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)ccc21 225166465 LMNLHKGWFCQTDD-UHFFFAOYSA-N 461.990 5.287 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225312038 YWPCQEDWFLXMAP-KBPBESRZSA-N 490.258 6.175 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl 225341607 CTNMTYXNOZVLSO-MHZLTWQESA-N 495.038 5.886 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 225351382 RUEURAGRTKIFGP-CLJLJLNGSA-N 472.589 5.976 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225587740 HAJDVSBGPZHWBR-GBXCKJPGSA-N 475.098 5.912 0 40 JKAB CCN(c1ccc2sc(C(=O)N3c4ccccc4C[C@@H]3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 225852655 FKNXUYQSTYGCGV-IBGZPJMESA-N 490.650 6.016 0 40 JKAB CS(=O)(=O)N[C@H](CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(Cl)cc1 225952645 GKJMAQQCJUPHEK-LJQANCHMSA-N 479.385 5.405 0 40 JKAB CCOc1cc(C(=O)OC)cc(I)c1OCc1ccc(Cl)c(Cl)c1 226327300 FWBABPMREJRUCS-UHFFFAOYSA-N 481.113 5.362 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccccc2)CCCN(C(=O)CCC2CCCC2)C1 257201277 AGZRRLYSKVFLRB-SSEXGKCCSA-N 476.661 5.693 0 40 JKAB COc1cccc2c1OC(C)(C)[C@H]1CC[C@H](C3CCN(Cc4ccc(OCC(=O)O)cc4)CC3)O[C@H]21 257206806 BEYBJBJEPKCXOI-CLCZQPDDSA-N 495.616 5.078 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@H](c2cccc(-c3ccccc3F)n2)C1 257229265 FXKAFJDQSVJQBL-FQEVSTJZSA-N 454.505 5.490 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@@H](c2nn(C(=O)OC(C)(C)C)cc2-c2ccc(C=O)cc2)C1 257329622 XKTIKWZAMUCZEB-LJQANCHMSA-N 455.555 5.260 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(C)C)cc1)Cc1ccccc1 408625011 VDDQRLNVLQQPKC-UHFFFAOYSA-N 487.021 5.302 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2Cl)c2cc(OC)ccc2OC)cc1 408628673 ZVMRUUSMBJYWRK-UHFFFAOYSA-N 482.385 5.415 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(Br)cc2)C(=O)O)o1 408633762 PAZSINFZCGYJJE-NVNXTCNLSA-N 467.728 5.379 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cccc4ccccc34)cc2)cc1 408644455 FVQGRFRYICMSPL-UHFFFAOYSA-N 498.535 5.541 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1 408695946 WGCKGMQGJFRDMB-FQEVSTJZSA-N 474.582 5.663 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccccc2)nc1-c1ccc(Br)cc1 408696501 AHGUXUOYGUCKDC-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2cccc(Cl)c2C)nc1-c1ccc(F)cc1 408699919 XETOYLCJUVVKBI-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB CCN(c1ccc(C(=O)Nc2cccc(Cl)c2)cc1)S(=O)(=O)c1ccc(SC)cc1 408704214 YNCBXRSQOVFADO-UHFFFAOYSA-N 461.008 5.529 0 40 JKAB CCc1nnc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(C)cc4)cc3s2)s1 408751183 XMFKIECMOYGHQZ-UHFFFAOYSA-N 469.617 5.002 0 40 JKAB CCN(CC)C(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 408773412 KOAHOBKIKBOZJB-UHFFFAOYSA-N 471.022 5.526 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)S2)cc1 408780517 CPSVTVFBHSZIRC-LMSRTUJASA-N 481.017 6.090 0 40 JKAB C[C@@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408925149 KANABYHDZTUHGD-OAHLLOKOSA-N 491.432 5.369 0 40 JKAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)c1 408971853 RAKSGWYFOUGCHT-UHFFFAOYSA-N 471.768 5.155 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408972066 POCVKRXNGNMYQT-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB COc1ccc([C@H]2NC(SCc3cccc(F)c3)=NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 408979800 SIKIUQAIMKKCMX-RUZDIDTESA-N 491.588 5.689 0 40 JKAB C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)oc1ccccc12 408999270 QKEYPTGOSWMRJI-CJAUYULYSA-N 474.557 6.023 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1Cc1ccc(F)cc1 409014936 QVOWTNVCSWUTFW-FYJGNVAPSA-N 481.321 5.260 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccc(Cl)cc2)cc1C 409099123 QMVBRRIXKQQEGQ-UHFFFAOYSA-N 477.033 6.552 0 40 JKAB CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)oc(-c2ccccc2)c1-c1ccccc1 409118485 QMMRVYNZVBBKAA-UHFFFAOYSA-N 469.581 6.945 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O)Nc1ccc(Cl)cc1 409171275 ZUPFQWHDQGONPJ-LPYMAVHISA-N 496.947 5.733 0 40 JKAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)N2NC=NC2=N1 409180084 VLPSOYHWCLFOCK-QFIPXVFZSA-N 487.387 5.449 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2c(Cl)cccc2Cl)cc1)c1ccccc1 409220513 AWYFMDHXNVEAJD-MRXNPFEDSA-N 477.413 5.604 0 40 JKAB CCn1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c2ccccc21 409223227 GARFGUAQCWVESM-JAIQZWGSSA-N 469.360 5.343 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3c(C)cccc3CC)n2CC)cc1 409330388 LTVBBHIJAZZDGM-GOSISDBHSA-N 452.624 5.602 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409351670 YCSCXGHABOPYEQ-MRXNPFEDSA-N 494.020 5.326 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)Nc1ccc(Br)cc1)CC2 515385676 FQGZVOJYYSZGFP-NRFANRHFSA-N 473.392 5.707 0 40 JKAB CC(C)(C)[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1nc(-c2ccccc2)no1 526052204 FCCJVWVKZVFWDE-VWLOTQADSA-N 462.553 6.469 0 40 JKAB Cc1ccccc1OCC(=O)N1CCCCCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643584631 QWYDNZIKXWHOHH-NAKRPHOHSA-N 492.660 5.629 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3cccc(Cl)c3)sc2c1 624695 PUCSKXCZSXCBTB-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB CCC(=O)N1c2ccc(Br)cc2-c2nnc(SC)nc2O[C@H]1c1ccc(CC)cc1 684882 WORZQSXEJUPZRZ-NRFANRHFSA-N 485.407 5.420 0 40 JKAB CCc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2sccc2C)cc1 800095 NSGAADYNUUXRFK-LJQANCHMSA-N 452.542 5.704 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3cc(OC)ccc3OC)c2c1 878011 DEOWJPLXTGFRRM-UHFFFAOYSA-N 477.561 5.746 0 40 JKAB Cc1cccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCCC2)c1 891160 QIZJNZPVKDKBQP-UHFFFAOYSA-N 463.603 5.139 0 40 JKAB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OC 956256 KEHRETNXCOJDQE-VWLOTQADSA-N 481.556 5.280 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3cccc(Cl)c3)c(C(=O)Nc3ccc(F)cc3)sc2n1 1320863 VERBYNONXPVTCQ-UHFFFAOYSA-N 484.940 5.006 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1 1331755 GCMCXFHLQIKSCZ-HHHXNRCGSA-N 488.584 5.529 0 40 JKAB Cc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 1383926 LKFLYVRJKSBNPN-HCXPYDJZSA-N 484.555 5.644 0 40 JKAB COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 1787326 UMNJGLAGDIKZFA-ACCUITESSA-N 486.351 6.020 0 40 JKAB CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1cccc(C(F)(F)F)c1 1902805 GDVQZGBYYQBTLD-UHFFFAOYSA-N 480.526 8.181 0 40 JKAB CCOc1cccc(-c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c3ccccc3n2)c1 2088230 RLBMEJXPTFWSTH-UHFFFAOYSA-N 486.015 6.225 0 40 JKAB COc1cccc(-c2nc(C(=O)NCc3ccc(C)cc3)cc3c2[nH]c2ccccc23)c1OC 2123674 FPLVNSNWKOLEFY-UHFFFAOYSA-N 451.526 5.639 0 40 JKAB biogenic COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc(C)cc3)n2)cc1OC 2138627 XXJNEMVNHYOPQZ-UHFFFAOYSA-N 465.553 5.681 0 40 JKAB biogenic Cc1ccccc1-n1c(SCC(=O)c2cccs2)nc2sc(-c3ccccc3)cc2c1=O 2181082 QSYRIKYMGXCUGC-UHFFFAOYSA-N 474.632 6.459 0 40 JKAB O=C(CSCc1ccc(Cl)cc1Cl)Nc1cccc(-c2nc3ccccc3s2)c1 2197427 ZGTYRNLOJKNEIG-UHFFFAOYSA-N 459.423 7.142 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCc4c(Cl)cccc4Cl)c23)CO1 2215893 DDDYFCUKLRZBDH-FQEVSTJZSA-N 471.500 7.254 0 40 JKAB Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccco2)cc1C 2239047 LIXPWYXNPVUKRR-MUUNZHRXSA-N 498.590 7.186 0 40 JKAB CCOc1ccccc1Oc1c(C)oc2cc(OCc3c(F)cccc3Cl)ccc2c1=O 2401731 FJVZWGOSIWVWSB-UHFFFAOYSA-N 454.881 6.664 0 40 JKAB biogenic Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)c(Br)c1 2403349 OMGQDIAZAHURMI-UHFFFAOYSA-N 489.420 5.450 0 40 JKAB COc1cc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccc(Cl)cc1 2421100 LKAXSKHNMDRDJN-FCAYZRQCSA-N 474.988 5.565 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)(C)C)nnc2-c2cccc(C)c2)cc1 2446263 SONGFDIGUGXUND-UHFFFAOYSA-N 486.641 6.280 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2ccccc2)cc1 2448338 BFJZTFJJHSVHOG-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CCc1cc([C@H](c2ccc(SC)cc2)N2CCCCC2)c(NC(=O)c2ccccc2)s1 2551835 RACWPCJCOALSIB-DEOSSOPVSA-N 450.673 6.860 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4nc(-c5ccccc5)cs4)c23)cc1 2614036 SVLXODGIGXXFNB-UHFFFAOYSA-N 474.636 6.521 0 40 JKAB O=C(/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N[C@H]1CCCc2ccccc21 2621964 UOFHOQADJJMJLQ-IOUNIBQOSA-N 466.990 5.348 0 40 JKAB O=C(Nc1c(C(=O)c2ccc3c(c2)OCO3)oc2ccccc12)c1ccc(Br)o1 2694282 GKSBCPYRHOJUKH-UHFFFAOYSA-N 454.232 5.000 0 40 JKAB Clc1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)cc1 2714421 NICANBVNOZJUGA-UHFFFAOYSA-N 459.380 7.049 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(oc4ccccc43)c2=O)c1 2715967 KZLRBCULBMUDCX-UHFFFAOYSA-N 489.984 6.133 0 40 JKAB CC[C@@H](C)N1C(=O)c2ccc(C(=O)Oc3ccc4c(=O)c(Oc5ccc(C)cc5)coc4c3)cc2C1=O 2888468 IPMMKASEDBZIRO-QGZVFWFLSA-N 497.503 5.507 0 40 JKAB O=C(CS(=O)(=O)c1cccc(Cl)c1Cl)Nc1nc(-c2ccc(Cl)cc2)cs1 3049229 HFUGXFQLXPUEHF-UHFFFAOYSA-N 461.779 5.183 0 40 JKAB O=C(Nc1ccccc1)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 3168253 TXMJLHQBWNFKLR-ZDUSSCGKSA-N 496.645 5.254 0 40 JKAB CCOc1ccccc1N1CCN(P2(=O)C=C(c3ccccc3)SC(c3ccccc3)=C2)CC1 3174682 QMIIQUYAYJDYFR-UHFFFAOYSA-N 488.593 7.229 0 40 JKAB Cc1nn(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)OC(c1cccc(Cl)c1)=N2 3199372 HPZZEVGVSVCEGL-UHFFFAOYSA-N 459.777 6.263 0 40 JKAB COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCc1nc2ccccc2s1 3312056 KEEXUKZGTJBADA-UHFFFAOYSA-N 488.638 6.073 0 40 JKAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CSC(c3ccccc3)c3ccccc3)nc12 3333611 JEOKHZVEFKMEOB-UHFFFAOYSA-N 494.685 7.661 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)N(Cc1ccccc1)Cc1ccccc1 3417692 WQIGCFHRRFFPDK-UHFFFAOYSA-N 493.607 6.757 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)cc12 3427834 VKMZCQRISURJJN-UHFFFAOYSA-N 478.332 5.637 0 40 JKAB CCCn1cc(S[C@@H](C)C(=O)Nc2sc3c(c2C(=O)OCC)CCC3)c2ccccc21 3582000 ZTZJSTRZQKLHJF-HNNXBMFYSA-N 456.633 5.898 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3655589 WRDVDRUVXIDJAO-IBGZPJMESA-N 496.332 6.362 0 40 JKAB CC(=O)O[C@H]1CC[C@@](C)([C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@@H](C)CCCC(C)C)[C@H]2CC(=O)O)C(=O)C1 5104278 GFTWFYLFSOGAEP-HHBOOOPKSA-N 476.698 6.673 0 40 JKAB Cn1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(-c4cc5ccccc5s4)c(=O)n2C3)c2ccccc21 5396231 QHHIMBUXCDWULT-PZJWPPBQSA-N 465.622 5.841 0 40 JKAB biogenic,in-vitro CCCCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCCCCC)cc3)cc2)cc1 6472146 YIWXQPHCXURPOU-UHFFFAOYSA-N 486.652 8.371 0 40 JKAB CCN(CC)c1ccc2cc(C(=O)Nc3c(C)cccc3C)/c(=N/c3cccc(C)c3C)oc2c1 6512247 KYMGYSIBACZYEB-KTMFPKCZSA-N 467.613 6.997 0 40 JKAB COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Br)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 6924994 AXQZWZUFIOVBQJ-ZJSXRUAMSA-N 497.776 5.864 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](CO)[C@@H]([C@@]3(C)CC[C@H](OC(C)(C)C)C[C@]3(C)O)CC[C@@]21C 8386984 AKVZSVSINCDHPZ-BJWNERAESA-N 478.802 7.625 0 40 JKAB CC(C)(C)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C(C)(C)C)C3 8426325 AVNLTOCTUZVBFE-INIZCTEOSA-N 468.688 6.306 0 40 JKAB CC(C)[C@@H]1Cc2c(sc3nc(SCC(=O)Nc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 8432660 LZBZNDOXGZSHFC-FQEVSTJZSA-N 491.638 5.275 0 40 JKAB COc1ccc(-c2cc(C(=O)N3c4ccc(F)cc4CC[C@H]3C)c3ccccc3n2)cc1OC 8456714 MCHTUACUACSIEE-QGZVFWFLSA-N 456.517 6.040 0 40 JKAB O=C(Nc1ccc(F)cc1)N(Cc1cccs1)Cc1cc2cc3c(cc2nc1O)OCO3 8685843 OSDBEEUAEMSEHW-UHFFFAOYSA-N 451.479 5.104 0 40 JKAB aggregator CCOc1ccc(C(NC(=O)c2ccc(Cl)cc2)NC(=O)c2ccc(Cl)cc2)cc1OC 8741902 YUGGMQPPMBKOPT-UHFFFAOYSA-N 473.356 5.259 0 40 JKAB COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSC1=N[C@@H]2C=CC=C[C@H]2S1 8781252 ZJSWXOKLATVVPW-FVIHIMNJSA-N 466.657 5.215 0 40 JKAB O=C(NC/C(=C/c1ccccc1Cl)c1nc(-c2ccccc2)cs1)c1ccccc1Cl 8868178 XYPDNBRVCWQSRE-RGEXLXHISA-N 465.405 7.088 0 40 JKAB CC(C)c1ccccc1OCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 8914889 KNYOWDPPUYKGQL-UHFFFAOYSA-N 461.005 7.090 0 40 JKAB Cc1cc(C)cc(OC(=O)c2cccc(N3C(=O)[C@H]4CC[C@@H](c5ccccc5)C[C@@H]4C3=O)c2)c1 8927928 OOKIURRGWGGKCX-NYMACZPPSA-N 453.538 5.596 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 8943158 AZFCWPVSGDTAPU-LJQANCHMSA-N 477.615 5.013 0 40 JKAB COc1ccc(-c2cnoc2-c2ccc(OCc3ccc(F)cc3Cl)cc2O)cc1OC 9041966 RGPONFZWLFTLRS-UHFFFAOYSA-N 455.869 6.103 0 40 JKAB biogenic Cc1ccccc1-n1c(C)nnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9111787 RVTMRZWOJWORIW-LJQANCHMSA-N 463.588 5.009 0 40 JKAB O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccccc1Br 9288344 PKMAMKHYYYKTRA-UHFFFAOYSA-N 492.167 5.081 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2cc(C)ccc2C)cc1 9295332 VNHUMTKIXYGXMV-JWQCQUIFSA-N 485.613 5.180 0 40 JKAB CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1Cl 9303587 GOKRNYLWQNBQJM-NSHDSACASA-N 465.362 5.120 0 40 JKAB Cc1ccc(NC(=O)CSc2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)cc1 9344404 YXDIYBSKUQSSLI-UHFFFAOYSA-N 479.049 6.695 0 40 JKAB C[C@@H](c1ccccc1)N(C)C(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9366572 CTXZJJFWKDSLMY-VQTJNVASSA-N 481.641 5.265 0 40 JKAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2cccc3ccccc23)cc1 9391279 VUKOUTXHCLMOEH-MUUNZHRXSA-N 497.591 5.613 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1cn(Cc2ccccc2C)c2ccccc12 9394398 CEEZVQZCRWFADD-UHFFFAOYSA-N 450.991 6.391 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cccc(Br)c2)c(OC)c1 9414353 NSVNDUAQDFDMBX-UHFFFAOYSA-N 495.329 5.717 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c1 9494382 RIDDLOIJUNXZKV-FQEVSTJZSA-N 465.550 5.145 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](Oc1ccc(-c2nnco2)cc1)c1ccccc1 9496180 HXNMQKHXIMUJPP-FQEVSTJZSA-N 473.838 6.168 0 40 JKAB FC(F)(F)c1ccccc1-n1c(S)nnc1Cn1c(-c2ccccn2)nc2ccccc21 9541982 RNKPBCIYZUSZIV-UHFFFAOYSA-N 452.465 5.035 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccc(OC(F)(F)F)cc1 9545270 MYFQIKKRHGYXPK-UHFFFAOYSA-N 470.782 5.031 0 40 JKAB Cc1ccccc1NC(=O)CSc1ccc(-c2sc(-c3ccc(F)cc3)nc2C)nn1 9578132 DVFAEPVDAPYQTC-UHFFFAOYSA-N 450.564 5.754 0 40 JKAB CCc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1 9597491 ICUCJTVLFONUHF-VWLOTQADSA-N 481.625 6.060 0 40 JKAB O=C(CSc1nc2c(c(=O)n1-c1cccc(C(F)(F)F)c1)SCC2)Nc1cccc(Cl)c1 9602842 UFXZGMSTRYTGLF-UHFFFAOYSA-N 497.951 5.284 0 40 JKAB CC[C@]1(C)N=C(SCC(=O)Nc2cc(Cl)cc(Cl)c2)C(c2ccc(Br)cc2)=N1 9614948 UXLKMEMJVNXRFM-FQEVSTJZSA-N 499.261 6.455 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)c2ccc3c(c2)-c2ccccc2C3)n1Cc1ccccc1)N(C)C 9988487 FNXBXEOGHZEGBJ-SANMLTNESA-N 482.653 5.885 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 10110759 CZEQOBNDYYBBPT-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB CCc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(CC)cc(Br)c4o3)cc2)cc1 10119800 IXSNLPZEHZTRHM-UHFFFAOYSA-N 479.374 6.400 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cccc(NS(=O)(=O)c2ccccc2)c1 10331662 FPDUTRXZOHQRHO-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cccc(C(F)(F)F)c1)N(C(=O)CC1CCCCC1)CC2 11726277 UCYXGYXZFNZUOW-QHCPKHFHSA-N 491.550 6.198 0 40 JKAB CCN(CC)c1nc(-c2ccc(OC)c(OC)c2)nc2c1sc(=S)n2-c1ccccc1 12411669 CXIKLBLJAZPHSW-UHFFFAOYSA-N 452.605 5.742 0 40 JKAB Cc1ccc(C(C)C)c(OCc2ccccc2C(=O)NCCOC23CC4CC(CC(C4)C2)C3)c1 12447314 BEUSTEYLSLGYEF-UHFFFAOYSA-N 461.646 6.413 0 40 JKAB Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3c(C)cccc3C)n2Cc2ccccc2)cc1 12492308 QLEWDVDRKOOIDE-QFIPXVFZSA-N 486.641 5.950 0 40 JKAB O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1ccccc1Oc1ccccc1 12540561 YPMSOPHTRZNXFY-UHFFFAOYSA-N 480.545 6.551 0 40 JKAB C[C@@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1F 12644191 ZWZHFQLANNNVBF-CHWSQXEVSA-N 482.412 5.455 0 40 JKAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)c2ccccc2Cl)cc1 12645513 VIOBQFAQNGQXKK-UHFFFAOYSA-N 460.917 5.061 0 40 JKAB CCCCCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4 12650397 PIVKFPACEXPWCK-UHFFFAOYSA-N 452.649 5.955 0 40 JKAB CCN(Cc1cccs1)C(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 12747510 UOBFRGLCCYKYJN-SDNWHVSQSA-N 461.008 5.264 0 40 JKAB CCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc2c1=O 12809174 VXMTXACFUWNDSV-UHFFFAOYSA-N 459.596 5.728 0 40 JKAB Cc1cccc(OCCN(CC(=O)Nc2c(C)cccc2C)CC(=O)Nc2c(C)cccc2C)c1 13042268 OPDUZBCPZGLUBP-UHFFFAOYSA-N 473.617 5.187 0 40 JKAB O=C(CSc1nnc(C2CC2)n1C1CC1)N(Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 13149638 AGAFZPSBCFJLOI-UHFFFAOYSA-N 497.108 6.234 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)N1CCc2ccccc2C1 13149853 JAPUFQBKBHLTHS-SFHVURJKSA-N 460.628 5.120 0 40 JKAB CCC(=O)c1ccc(OC(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)cc1 13165211 BVVPMMZOZJAENK-UHFFFAOYSA-N 450.943 7.190 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500770 JFTXXRAXBPCIKP-RUZDIDTESA-N 472.637 5.512 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 13648320 COTZMDSNSBKJSY-DSNGMDLFSA-N 489.358 6.198 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1 13668573 XEXHDKASXYBORO-UHFFFAOYSA-N 498.648 5.753 0 40 JKAB Cc1cccc(Oc2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)c1 13845422 RXADYGPFPHCNAS-FZDFQQAASA-N 457.529 6.184 0 40 JKAB Cc1cc(C)cc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 13937386 BYSDMXZPBFKOHG-UHFFFAOYSA-N 480.442 6.220 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cc3ccc(Cl)cc3)n2)cc1OC 13960490 UCSAUXXHMJAXTJ-UHFFFAOYSA-N 464.949 5.953 0 40 JKAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C(F)(F)F)cc2)c1 14016548 WYAJPENDRAOPOV-UHFFFAOYSA-N 467.447 5.828 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1ccc(-c2ccc(Cl)cc2)o1 14271157 JXCGHKCUGCDCBB-UHFFFAOYSA-N 470.175 6.143 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cc1Br 14276002 JOBKWNQOOJVSBL-UHFFFAOYSA-N 478.593 5.000 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(C)c(Cl)c2)cc1 14411470 AFJMOKLXLDJYQD-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CC(=O)c1ccc(NCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 15085064 RKNKPFAIGIJTRK-UHFFFAOYSA-N 455.436 5.211 0 40 JKAB COc1ccc(C(=O)c2oc3ccc(NC(=O)c4ccc(Br)cc4)cc3c2C)cc1OC 15729538 FZEKUEMNFRNOKA-UHFFFAOYSA-N 494.341 6.004 0 40 JKAB biogenic CCCCOC(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1 15882845 UOWQONIRHLASJE-UHFFFAOYSA-N 472.463 5.125 0 40 JKAB Cc1cc(NC(=O)c2cccn(Cc3ccc(C(F)(F)F)cc3)c2=O)ccc1Br 15882863 VQNSRHCBBXXHHW-UHFFFAOYSA-N 465.269 5.239 0 40 JKAB CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC[C@@H]2CC)sc2c1CCCCC2 15946760 DVBZFHSOURXFBV-FQEVSTJZSA-N 467.679 6.035 0 40 JKAB Cc1ccc(NC(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)Nc3ccc(C)cc3)c2)cc1 16293079 IXMLXUJQQZLILY-UHFFFAOYSA-N 458.606 6.417 0 40 JKAB CS(=O)(=O)Nc1ccc(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 16678004 HGNBWZJBHZPMBG-UHFFFAOYSA-N 464.568 5.355 0 40 JKAB CCOc1cccc(C(=O)Nc2ccc3nc(NC(=O)c4cccc(OCC)c4)sc3c2)c1 16693205 DJXPAFCIXZUSCU-UHFFFAOYSA-N 461.543 5.598 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](Sc3ccccc3C(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 16805891 DXFCJMTVHHWCEW-NRFANRHFSA-N 484.499 5.690 0 40 JKAB COc1ccc(OC)c(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2c[nH]c3ccccc23)c1 17135964 OXXLWNJJIBWGLD-UHFFFAOYSA-N 499.596 5.472 0 40 JKAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 18033758 GXUHEPJLCPFTAK-FSSWDIPSSA-N 469.324 5.053 0 40 JKAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccco3)cc2c1 19220768 FGFJTFWSVUFVPK-HHHXNRCGSA-N 494.599 5.323 0 40 JKAB Cc1cccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Br)cc5)c4c3)c2C)c1 19810062 HCTOHVGWCVSUFE-UHFFFAOYSA-N 488.345 5.707 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 19933933 BRNHLMGDOQFFJE-DEOSSOPVSA-N 466.603 5.517 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@H](C)c2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 20013387 TWHAVILXAJGGIJ-JOCHJYFZSA-N 499.076 5.642 0 40 JKAB CSc1nc(NCCC(C)C)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20393646 XXFUFFDPTNFENW-UHFFFAOYSA-N 487.695 5.107 0 40 JKAB Cc1cc(N2CCN(Cc3c(C)ccc4ccccc34)CC2)n2nc(C)c(-c3ccccc3)c2n1 20478326 NPSUCPFBHYSRGQ-UHFFFAOYSA-N 461.613 5.797 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Cl)c(OCc2ccc(F)cc2)c(OCC)c1 22109881 SCXWYENMIZTSKX-UHFFFAOYSA-N 450.967 5.407 0 40 JKAB Cc1ccc2nc(-c3ccc(N4C(=O)CS[C@]45C(=O)N4CCCc6cccc5c64)cc3)sc2c1 22741074 YFHHHKQKSNMWPI-HHHXNRCGSA-N 483.618 5.497 0 40 JKAB COC(=O)c1ccoc1CSc1nnc(-c2ccc(OC)c(OC)c2)n1C1CCCCC1 24039702 BSAOFAFCBIZSQS-UHFFFAOYSA-N 457.552 5.139 0 40 JKAB CCOc1ccccc1/C=C/C(=O)N(CC(=O)Nc1ccccc1Br)Cc1ccco1 24761988 LLBQQVKYCKSOSZ-BUHFOSPRSA-N 483.362 5.122 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c2ccccc21 25397037 ZMRSWILDUSOMCF-QHCPKHFHSA-N 480.564 5.103 0 40 JKAB COc1cccc([C@@H]2CN[C@H](c3ccc(C(F)(F)F)cc3)c3[nH]c4ccccc4c32)c1OC 25461670 LYEMGMUNUMROOV-WMZHIEFXSA-N 452.476 6.028 0 40 JKAB CC(C)(C)c1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 27746020 CDVKJNFLKHWTCI-LJQANCHMSA-N 454.419 5.120 0 40 JKAB COc1cc(CN(C)C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)ccc1OC(F)F 29506001 NHJZKCBSZQKPLO-UHFFFAOYSA-N 469.410 5.082 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 30860690 FGZKXFFOIBQUAZ-QFIPXVFZSA-N 475.035 5.959 0 40 JKAB CCCN(CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)Cc1nnc(-c2ccco2)o1 32739750 GWKSAAPDBWEFTK-OAQYLSRUSA-N 474.586 5.422 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1c(-c2ccccc2)csc1C(=O)Nc1ccc(F)c(F)c1 32984527 MYBHUDWRMMBGHF-UHFFFAOYSA-N 484.549 5.771 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1sc2cc(Cl)ccc2c1Cl 33580126 CGHKXXGMNKKRDX-UHFFFAOYSA-N 499.404 6.538 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 34657337 JDSDVBUPARSYDD-QMHWCDLVSA-N 450.604 5.482 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1Br 34967111 YRHSJJQBTCPMIG-UHFFFAOYSA-N 465.372 6.501 0 40 JKAB Cc1ccc(NC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)cc1Cl 38654892 NQFMPRKLCQJGGI-UHFFFAOYSA-N 482.034 5.342 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1Cl 39986567 PFQNXZXLDZKTPD-UHFFFAOYSA-N 499.338 5.060 0 40 JKAB CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)c1ccc(NC(=O)c2cccs2)cc1 40135108 SQCAVXARZFNOCT-UHFFFAOYSA-N 462.550 5.234 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2cccc(Cl)c2)cc1 44087312 MDELZJYMAFQVNZ-UHFFFAOYSA-N 468.409 6.885 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc(C)cc1 44883889 WXEYPPYXNJRFPL-SHQCIBLASA-N 479.045 6.304 0 40 JKAB CCOc1ccc(N(Cc2nc(-c3ccc(OC)cc3)oc2C)S(=O)(=O)c2ccccc2)cc1 48989915 ZSIRHASMIUGBQP-UHFFFAOYSA-N 478.570 5.453 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cc4ccc(O)cc4o/c3=N\c3ccc(C)cc3C)sc2c1 50005055 GZSPUHDYDQDZDD-SGEDCAFJSA-N 485.565 6.248 0 40 JKAB Clc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(Cc5ccccc5)CC4)ncnc32)c1 54387955 UWVXMOKCLQZNSN-UHFFFAOYSA-N 480.015 6.063 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCCC3=CCCCC3)nc3ccsc3c2=O)cc1C 57487690 UGPMBDZEEINODP-UHFFFAOYSA-N 453.633 5.163 0 40 JKAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CC=C(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1 57589613 JFKYPPAYAIFKQR-MHZLTWQESA-N 498.606 5.346 0 40 JKAB Cc1noc(CSc2ccccc2C(=O)NCc2ccc(CN3C[C@H](C)C[C@@H](C)C3)cc2)n1 59057855 LZDVQSGVOZIZBP-RTBURBONSA-N 464.635 5.078 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc1Cl 59438021 IBZONEQYOGDYEB-UHFFFAOYSA-N 486.380 6.245 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 59500403 YAOKKESNEVLQAV-FGEXJBCWSA-N 458.355 5.410 0 40 JKAB biogenic c1ccc([C@H](Nc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)[C@@H]2CCCO2)cc1 62626257 DTNMUJOEDGKBTG-RDPSFJRHSA-N 492.670 5.584 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)cc1Cl 67240054 NNGMQARXONKINN-UHFFFAOYSA-N 483.977 5.651 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4ccccc4Cl)=NN3C(=O)c3ccccc3)c(Cl)nc2c1 71924232 CITSGZJXTKQIDB-DEOSSOPVSA-N 476.363 6.542 0 40 JKAB CCCCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72215017 FUEACLLCPBTWHG-HSZRJFAPSA-N 487.666 5.848 0 40 JKAB COC(=O)/C=C/c1cc(Br)c(-c2ccc(Br)cc2Br)o1 73638357 JHXZSALZTHTXLP-HWKANZROSA-N 464.935 5.420 0 40 JKAB Cc1ccc2c(-c3ccccc3)c(C3=NN(C(=O)CCC(=O)O)[C@H](c4ccccc4)C3)c(=O)[nH]c2c1 79047054 WPFFQMGOEBGOPR-DEOSSOPVSA-N 479.536 5.046 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccccc3S(=O)(=O)N(C)c3ccccc3)sc2C)cc1 89556197 PIMXIZFZKGKGSS-UHFFFAOYSA-N 493.610 5.205 0 40 JKAB COc1ccc(OC)c([C@H]2CC(c3c(-c4ccc(C)cc4)c4ccccc4[nH]c3=O)=NN2C(C)=O)c1 95946351 OQKGRSTUUOHGRP-RUZDIDTESA-N 481.552 5.218 0 40 JKAB CCOCCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(Br)ccc21 100873421 SFHAFOFZRIQURF-RFBIWTDZSA-N 495.442 5.761 0 40 JKAB CC(C)C(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(OCc2ccccc2)cc1 104151304 IHISFDAIUOYKHY-SSEXGKCCSA-N 494.635 7.714 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1Cc1ccccc1Cl 106683710 MJXXNUMTWZUAND-QQXSKIMKSA-N 485.992 7.309 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc(Br)c1OCC 106759249 CWKWHNRGJKOJDH-RGEXLXHISA-N 492.391 5.362 0 40 JKAB Cc1ccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 107028051 QBLYKPWQKXCWEY-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(Cl)c3)c2)cc1 108078788 XTHVKQOAMTVWNJ-UHFFFAOYSA-N 472.994 5.744 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)Nc4ccccc4)c3)c3cccc(C)c3n2)cc1 138788977 IFIBLJSIOMFMRB-UHFFFAOYSA-N 471.560 7.023 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc(C)cc3C)cc2)cc1 216233644 VSXUYHWAZUEZMH-LJQANCHMSA-N 468.644 5.341 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 222565874 RFIUZKKRMBHXPJ-WMZHIEFXSA-N 461.071 5.338 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2cc(Cl)ccc2C)cc1 222836533 MZECHXHQNPKBNS-UHFFFAOYSA-N 493.028 5.622 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222977236 LKRRCALEWWPDEX-QGZVFWFLSA-N 463.449 5.820 0 40 JKAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCCC2 223080977 ZJCKRZBGLPWAOL-QFIPXVFZSA-N 454.617 5.309 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223175596 FNVOTECFMQPAEF-OAQYLSRUSA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 223297448 AVDBSZZFACDZGR-OUTSHDOLSA-N 486.656 5.744 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1C(C)C 223312508 WXQZTESRYRTYCX-FQEVSTJZSA-N 480.630 5.727 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 223362293 CXNIOGNMODEJEQ-NRFANRHFSA-N 481.489 5.949 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 223400721 XQIYMFMMSUIWMY-RUZDIDTESA-N 465.037 6.148 0 40 JKAB O=C(NCCC1=CCCCC1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223494028 UQVJCKOABQNGIR-HKBQPEDESA-N 498.642 6.535 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 223583619 ONZWTLKSFUFBBA-QFIPXVFZSA-N 493.475 6.218 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 223686776 PJDSGNGSQFCHGM-FIPFOOKPSA-N 490.619 5.540 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223785925 WYBUGSJWVJUNSA-QFIPXVFZSA-N 475.029 5.014 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 223816349 RWCVXQITVIFTKP-XMMPIXPASA-N 486.628 5.279 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)cc1 223845635 DKPCILYCHICIEW-UHFFFAOYSA-N 456.567 5.324 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 223976028 SECWFHZAKYLFCN-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223990371 QXBDXMFOEJQBJJ-DQEYMECFSA-N 498.564 5.175 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1c1ccc2c(c1)OCO2 224004483 TZMJFRYLMZAGCG-RPWUZVMVSA-N 497.605 5.388 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 224114497 OCDWGMNHXJGMBV-HSZRJFAPSA-N 459.055 5.439 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1 224201220 KCDVCBSGSDNQPX-RUZDIDTESA-N 452.664 5.652 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 224208450 MXLVSSFJHAOMJW-SFHVURJKSA-N 490.547 5.341 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224409880 SIUQYXXFKHDICK-GOSISDBHSA-N 495.447 5.351 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1COc1ccc(C)cc1 224472907 NTSLCRRKXJXVAF-UHFFFAOYSA-N 499.994 7.109 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C)c(C)c1 224578678 JAXUXJAYRHNUTD-FTJBHMTQSA-N 454.599 5.675 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1C 224633641 NRGIHEAYGKBLOZ-FTJBHMTQSA-N 454.599 6.006 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224659922 FNXSRZTXVWLELZ-HXUWFJFHSA-N 469.069 6.046 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1COCC(C)C 224737031 QIXNCLBXOJIVPN-UHFFFAOYSA-N 453.320 5.115 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224738058 XVUPXHNIPZIEMC-MHZLTWQESA-N 474.670 5.393 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2)S(C)(=O)=O)c1 224765671 XIRQUGSUWRWRBI-UHFFFAOYSA-N 456.995 5.484 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)c(OC)c1 224823596 HBQFOXHQTCKYNE-LOSJGSFVSA-N 456.571 5.067 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)ccc1F 224893651 QTJADZFNLCYWNW-ZEQRLZLVSA-N 497.426 6.804 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 224905039 CXSZFJOTOPWVES-GOSISDBHSA-N 465.421 5.241 0 40 JKAB O=C(NCc1ccc(F)cc1)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224957298 BYUJLJYXZHSXJS-UHFFFAOYSA-N 451.295 5.840 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(C)cc1 225056856 WEAHXFJABFJXSC-MHZLTWQESA-N 464.650 5.719 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1OCC 225060877 YBYHLVOIIYKVCC-UHFFFAOYSA-N 490.581 5.690 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 225172660 NROLMNDBJVFWRB-JKSUJKDBSA-N 453.435 5.418 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 225211402 AEXARTNIUYTINI-IRXDYDNUSA-N 451.007 5.044 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 225306767 RCQMQEOJFBPAPF-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 225314713 YZRRHDFWOFCUMO-HHHXNRCGSA-N 474.670 5.644 0 40 JKAB Cc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCCC[C@@H]4C)cc3)CCOCC2)cc1 225569480 KKOMLVOAFTXZAK-QHCPKHFHSA-N 450.623 5.325 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225607916 AOMLUXRJXUHWLE-HTAPYJJXSA-N 465.034 5.434 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(Cl)c1 225614627 MJTKGJANYAFECC-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(=O)(=O)c1cc(C)ccc1C 225934928 SZINZDMAOYSVDV-UHFFFAOYSA-N 472.994 5.398 0 40 JKAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@]21C(=O)c1cc2ccccc2oc1=O 230044770 LINDDCBRTACJGL-MWVDVNALSA-N 484.891 5.221 0 40 JKAB CCOc1ccc(N[C@H](NC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)C(Cl)(Cl)Cl)cc1 245285558 XOIDZQZFBDSORF-WQANXHIZSA-N 465.849 6.381 0 40 JKAB C[C@@]12C[C@H]3[C@H](Cc4ccccc4)N[C@@H]1CCC[C@@H]2N3C(=O)c1cncc(Cc2cccc(F)c2)c1 257241977 IAMAKJMJVCTLNN-NEOPOEGOSA-N 469.604 5.168 0 40 JKAB CC(C)(C)OC(=O)N(CC(=O)N1CCC(c2cccc(Nc3ccccn3)n2)CC1)c1ccccc1 257271210 MXIDWDYNOFEVHF-UHFFFAOYSA-N 487.604 5.368 0 40 JKAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)c3ccccc3Cn3ccnc3C)C2)n1 257271839 MZZGPNQGOHSDOI-HSZRJFAPSA-N 466.585 5.330 0 40 JKAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc2c(c1)CCCC2 260922557 HKQCWHGZSZLBTR-ZCYQVOJMSA-N 489.081 5.028 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCc1ccc(Cl)cc1 408555706 IABOKEGODMYSSY-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB Clc1ccc(COc2ccc(CNc3ccc(Br)c(Cl)c3)cc2Cl)cc1 408558372 UDBBJGMIOXHROE-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB COc1cccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3Cl)c2)c1 408558576 JTFZXIWMEVYHKX-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB CC(C)c1cc(I)ccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 408597396 YUJRPTDFGKLBBY-UHFFFAOYSA-N 472.779 5.124 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Br)ccc1OCc1ccccc1 408608923 MYGVLYBLQKNEST-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB CCn1cc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)c2ccccc21 408632604 RUSMBRIZPTWUQE-GRSHGNNSSA-N 454.939 5.326 0 40 JKAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 408645971 NAYHXSTWGNWIBK-UHFFFAOYSA-N 482.536 5.510 0 40 JKAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)c(C)c1 408664677 DBGPWKPIGAROFC-JOCHJYFZSA-N 486.568 5.247 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1C 408666049 NLNHVJYYKGVVBU-NXQMDHLFSA-N 465.590 5.717 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]2C1 408684550 PARNUTSNVKDYIW-GOEBONIOSA-N 462.855 5.457 0 40 JKAB CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408694403 FUFPHUCKRUZRBW-UHFFFAOYSA-N 488.609 5.956 0 40 JKAB COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 408695776 ZCACSSFHBGIAHE-AWEZNQCLSA-N 495.384 5.209 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Cl)c3C)nn2-c2ccc(Br)cc2)cc1 408697784 JKTBECBUPHLYDS-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408705934 QOSJTYMNBKQHQD-QHCPKHFHSA-N 488.993 5.254 0 40 JKAB Cc1cc(OCC(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)ccc1Br 408714292 NEFWJOCMDGBZEQ-UHFFFAOYSA-N 472.383 5.142 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 408719920 HNJICQHIVMVAER-OIOCTNRISA-N 491.587 5.801 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]12 408733648 ZCSIUZOFAVDUCK-KULMNKMISA-N 485.539 5.670 0 40 JKAB CC[C@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OC 408902669 PPIVKRCDONETHG-HTMJNSLASA-N 462.365 5.876 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1-c1ccccc1 408918150 GXAHJVUBKHGGMO-AYQSDIEASA-N 461.948 6.101 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(Cl)c2)C1=O 409011947 PGCFYCXYKIJHSZ-YRIIZNAFSA-N 450.387 6.716 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)o2)cc1C 409015896 PGNAPAHZVMBEOV-UHFFFAOYSA-N 490.423 5.364 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 409077398 DLIMJEMQRHEORZ-UHFFFAOYSA-N 450.604 5.004 0 40 JKAB COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccc2ccccc2c1 409090159 LSSYABRLVCWNIF-UQQQWYQISA-N 486.637 6.160 0 40 JKAB CCCc1sc2nc(SCC(=O)c3ccc(Cl)cc3)n(-c3ccc(F)cc3)c(=O)c2c1C 409120906 ULJUDXRCOHOQAF-UHFFFAOYSA-N 487.021 6.476 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)c1 409155313 IGPZCCLPGBDFLH-OEAKJJBVSA-N 490.606 5.663 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409179886 PENZXXZHXACJLK-BFZJJYPJSA-N 489.084 7.159 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4)o3)C2=O)cc1Cl 409181570 DGYVFUPIJDSGFS-NDENLUEZSA-N 452.919 5.583 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(Br)cc1OCc1ccccc1 409244233 ZWTIMORGULVUII-CIAFOILYSA-N 493.357 5.130 0 40 JKAB COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1OCc1c(F)cccc1Cl 409261428 BRLCOHQOLFYFFH-UHFFFAOYSA-N 470.953 6.323 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O)c1ccc(Cl)cc1 409354618 AFWDWAGFEAJNLX-VXLYETTFSA-N 492.767 6.826 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(Br)cc3)[C@](O)(C(F)(F)F)[C@@H]2C1 409358413 SWVVDKQGFXPIOW-ZXYWRSMDSA-N 461.322 5.364 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2cccc3ccccc23)cc1 409368086 RASQQTVOFPHBDY-MUUNZHRXSA-N 478.548 5.747 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1OC(C)C 409374659 WALUJMCUGIPALL-MTJSOVHGSA-N 468.575 5.083 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)c(C)c2)cc1 409379849 ACIYJFOYIDRUOT-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CCOC(=O)c1c(CSc2ccc(C)cc2)n(C)c2cc(Br)c(OC(C)=O)cc12 862734 NTBRBRYSWHMBTI-UHFFFAOYSA-N 476.392 5.644 0 40 JKAB biogenic,in-vitro C[C@@H](Sc1nnc(CNc2ccccc2Cl)n1-c1ccccc1)C(=O)Nc1ccccc1 878054 IFDCLWODGIUFMA-QGZVFWFLSA-N 463.994 5.652 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)cc1 885283 WSJCDLYNPDYQSK-UHFFFAOYSA-N 457.477 5.194 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1 901549 WKRDKDBZSSJBDO-UHFFFAOYSA-N 466.554 5.801 0 40 JKAB Cc1cc2nnc(SCCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2c2ccccc12 942363 LDCJGZRMFBFXGR-UHFFFAOYSA-N 464.900 5.984 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C1=O 981515 ZQLVYWDNAWFKMX-ZDLGFXPLSA-N 493.354 5.050 0 40 JKAB CC(=O)N1c2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O[C@H]1c1ccc(C)o1 1007437 CSVWPTRCZREURZ-QHCPKHFHSA-N 478.961 5.830 0 40 JKAB Cc1ccc2[nH]c(=O)c(-c3nc4ccc(Cl)cn4c3NCc3ccc4c(c3)OCO4)cc2c1 1330282 OJEOUNIGFOMLCB-UHFFFAOYSA-N 458.905 5.145 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 1331555 JWRLQOIWZQNFRQ-MHZLTWQESA-N 490.575 5.655 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)Cc1cccs1 1341450 GHJRJKBNLLXRNQ-DEOSSOPVSA-N 471.022 5.756 0 40 JKAB CC[C@@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 1365780 DTMUJBKXSZEIGA-VGSWGCGISA-N 461.528 5.681 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccccc3Cl)cc2c1 1371560 FNCMLQMZKDARCW-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2-c2cccnc2)cc1 1476621 ZVZQDAATBYQSDJ-UHFFFAOYSA-N 459.575 5.021 0 40 JKAB Cc1cc(C)c(CSc2nc3ccccc3s2)cc1CSc1nc2ccccc2s1 1764892 GLYOKJOYZIXWCT-UHFFFAOYSA-N 464.706 8.107 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1c(OC)ccc3ccccc13)Nc1ccccc1-2 2086898 ZWNZLQYGCMJQTK-VWLOTQADSA-N 472.614 6.876 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3/SC(=O)N(Cc4c(F)cccc4Cl)C3=O)o2)cc1 2170142 WHGIXSRYKKHWSS-YBFXNURJSA-N 459.951 6.768 0 40 JKAB O=c1c2cc3c(nc2nc(SCc2ccc(Cl)cc2Cl)n1-c1ccccc1)CCCC3 2233226 BOKXWDOTCLIVMJ-UHFFFAOYSA-N 468.409 6.259 0 40 JKAB CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1OC(=O)c1ccc(OC)cc1 2287577 YKOZKADCHNDFJZ-UHFFFAOYSA-N 457.507 5.860 0 40 JKAB biogenic CCOc1ccc2nc(S[C@@H]3CC(=O)N(c4ccc(-c5ccccc5)cc4)C3=O)sc2c1 2290303 UHHNAXODRYRMPI-JOCHJYFZSA-N 460.580 5.786 0 40 JKAB CCOc1cc2c3c(c1)-c1c(sn(-c4ccc(-c5ccccc5)cc4)c1=S)C(C)(C)N3C(=O)C2=O 2422191 MAJROHMHYMWDQI-UHFFFAOYSA-N 498.629 6.779 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2-c2ccc(Cl)cc2)cc1 2454220 GNWMINYWQATPDL-UHFFFAOYSA-N 493.032 6.280 0 40 JKAB Cn1c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)nnc1-c1ccc(Cl)cc1 2622399 YOHPABZGOMERGR-UHFFFAOYSA-N 463.006 5.457 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(C)cc3)n2-c2ccc(OC)cc2)cc1 2655830 UMZUTUZFRYLMBR-SFHVURJKSA-N 474.586 5.379 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)cc1 2720857 IFVULDMAZAKVJC-UHFFFAOYSA-N 488.544 5.136 0 40 JKAB COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12 2755401 JVTCUEFODWMQTR-UHFFFAOYSA-N 496.563 7.117 0 40 JKAB C[C@H](CCc1ccco1)N(C)C(=O)c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1 2808322 HTFRLXSAUOBZMF-QGZVFWFLSA-N 492.501 6.255 0 40 JKAB CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2cc1OCC(=O)Nc1cccc(C)c1 3227526 ZVSKRYAWXGFMSC-UHFFFAOYSA-N 493.563 5.842 0 40 JKAB aggregator Cc1ccc(C)c(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nnc2-c2ccccc2Cl)c1 3239602 UOEICODQNBYXMV-UHFFFAOYSA-N 491.060 6.738 0 40 JKAB CCc1nc2ccccc2c(C(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)c1C 3276355 JWLVAPGTAAUDBR-MHZLTWQESA-N 452.554 6.259 0 40 JKAB C[C@H](Nc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3)c1ccccc1 3280513 XVALUWUWGDYXHN-HNNXBMFYSA-N 452.048 7.299 0 40 JKAB CCCCOc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)cc1 3300773 VIAUZRBJGRGXLM-UHFFFAOYSA-N 469.990 6.466 0 40 JKAB O=C1CCCC[C@@H]1Sc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1 3338284 MVXYRBQWGBGZLL-SFHVURJKSA-N 496.352 6.319 0 40 JKAB CC(C)c1cc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)on1 3357868 OILZEWKXNRGUEB-UHFFFAOYSA-N 488.495 5.190 0 40 JKAB CCOc1ccc(-n2c(SCc3ccccc3C)nnc2-c2ccc(Br)cc2)cc1 3364559 NUHAKLPVCYDVJZ-UHFFFAOYSA-N 480.431 6.696 0 40 JKAB COc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3OC)n2CCc2ccccc2)c1 3439759 RJYMNZWTRKIHQV-LJQANCHMSA-N 488.613 5.324 0 40 JKAB Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(Br)cc1 4088006 YCYHHFAKCFPEOF-UHFFFAOYSA-N 482.428 6.161 0 40 JKAB CCCCCC(=O)Oc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 4174640 DESOUAFZCBRFTE-XQOSCOKLSA-N 465.549 5.569 0 40 JKAB CCCCCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1OC 4289935 AZXXKPKQVZFAMZ-JQIJEIRASA-N 485.646 6.423 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1 6157266 CLEMHFADYGRFIW-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccccc3n2)sc2c1CC[C@H](C)C2 6159285 STOFMEBGVJRZFN-AWEZNQCLSA-N 454.617 5.637 0 40 JKAB Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCCC3)N3CCCc4ccccc43)c(=O)[nH]c2c1 6193556 ZOJRDAYSAQHGNP-SANMLTNESA-N 468.605 5.179 0 40 JKAB Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)N[C@@H]2CCCC[C@H]2C)cc1 6280024 HKGBGQZVDIBMTP-DYESRHJHSA-N 496.706 5.062 0 40 JKAB O=c1[nH]c2cc3c(cc2cc1CN(C(=S)Nc1cccc(Cl)c1)C1CCCC1)OCO3 6445300 TUMLIALVSSZCIA-UHFFFAOYSA-N 455.967 5.052 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)cc1 8586694 VAQGRJIETAJOKO-UHFFFAOYSA-N 456.567 5.643 0 40 JKAB aggregator COc1ccc(NC(=O)CN(C(=O)C[C@@H]2[C@H](c3c(C)[nH]c4ccccc34)C2(C)C)C2CC2)c(OC)c1 8748985 RUURCYOOKNHITA-LYZGTLIUSA-N 489.616 5.253 0 40 JKAB O=C([C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1)N1CCc2ccccc2C1 8766684 DFXYPMDUIGOLSH-QHCPKHFHSA-N 498.026 5.650 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1 8835676 JNAWRZONLKETJH-UHFFFAOYSA-N 487.581 5.991 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2cc(C)c(NS(=O)(=O)c3ccc(OC)cc3)cc12 8870349 VYILSADUCYVOBW-UHFFFAOYSA-N 465.527 5.394 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)NC3CCCCC3)nn2)s1 8875844 QOPZYIYEAJEEFX-UHFFFAOYSA-N 454.621 5.125 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(Cc3ccccc3)c(C)[nH]2)cc1 8897419 LPEJZWCGIBFRSF-UHFFFAOYSA-N 486.597 5.301 0 40 JKAB COc1ccccc1CN1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1cccc(Cl)c1 8934577 TWVZSPBQHGZNBO-QGZVFWFLSA-N 452.001 5.210 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccccc3C(=O)NC3CC3)c3ccccc3n2)cc1OC 9253646 ZCMLTRNYVHQSQQ-UHFFFAOYSA-N 467.525 5.064 0 40 JKAB O=C(Nc1sc2ccccc2c(=O)c1-c1ccc(Br)cc1)c1ccc(F)cc1 9328067 PHNUOKLTGBAYKE-UHFFFAOYSA-N 454.320 6.082 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCc4ccc(F)cc4)n12)CC(C)(C)OC3 9456842 BJDDDCVFZJXKKJ-UHFFFAOYSA-N 474.652 6.124 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc(C3CC3)n2-c2ccccc2)c2ccccc2)c1 9514330 QEFCBFPNRCQWIX-DEOSSOPVSA-N 468.582 5.819 0 40 JKAB Cc1cc(S(=O)(=O)[C@@H](CNC(=O)Cc2cccc3ccccc23)c2cccs2)ccc1F 9569345 LISUCORMMGQFCL-DEOSSOPVSA-N 467.587 5.223 0 40 JKAB Brc1cc2c(cc1[C@@H]1Oc3ccccc3[C@H]3CC(c4cccs4)=NN13)OCO2 9593082 MPUBZHQSLQNURA-IERDGZPVSA-N 455.333 5.482 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(OCc2ccccc2)cc1 9668126 JBMVANSGDRBJLE-UHFFFAOYSA-N 480.033 6.036 0 40 JKAB COc1cccc(-c2nc(CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)cs2)c1 9684292 OPKIPMIGCRFPKS-UHFFFAOYSA-N 456.902 5.826 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccn2)n2nc(SCc3ccccc3)nc2N1 9781159 OLIFWMPPVWYOSM-HSZRJFAPSA-N 468.586 5.201 0 40 JKAB COc1ccccc1NC(=O)c1cc2cc3c4c(c2o/c1=N\c1ccccc1)CCCN4CCC3 9969169 RRQJTHYQUFRREQ-FLWNBWAVSA-N 465.553 5.625 0 40 JKAB CCNC(=O)c1cccc(NC(=O)CSc2ncnc3scc(-c4ccc(C)cc4)c23)c1 9983276 FQZOAENOLURAFX-UHFFFAOYSA-N 462.600 5.147 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)o1 10013380 WGWARYIKMTYTEL-HHHXNRCGSA-N 478.983 7.450 0 40 JKAB Cc1ccccc1NC(=O)Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O 10028402 JFRBARLFHPRYKC-UHFFFAOYSA-N 478.643 5.120 0 40 JKAB Cc1ccccc1CCN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccco1 12476873 LKOHBMRVTPRJDH-AREMUKBSSA-N 464.631 5.454 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccccc2)cc1C 12495579 DZQAMBHYAYLICK-UHFFFAOYSA-N 475.593 5.425 0 40 JKAB CCOc1ccc2c(=O)c(-c3ccccn3)c(/C=C/c3ccc4cc(OC)ccc4n3)oc2c1 12517558 UVKUAZBBDUVGSX-NTEUORMPSA-N 450.494 5.981 0 40 JKAB CCN(CC)P(=NC(=S)Nc1ccc2c(c1)OCCO2)(c1ccccc1)N(CC)CC 12524182 RKJPGWCRLPYTSE-UHFFFAOYSA-N 460.584 5.195 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 12555338 WEXBTNHBMIADGA-DKLXNKCPSA-N 475.050 6.793 0 40 JKAB COc1ccc(NC(=O)Cn2c(Cc3cccc4ccccc34)nc3ccccc32)c(OC)c1 12558931 KARLNXLDXRUJKQ-UHFFFAOYSA-N 451.526 5.436 0 40 JKAB Cc1ccc2nc3sc(C(=O)N(CC(=O)NC4CCCC4)Cc4cccs4)cc3cc2c1 12635949 AKNHPEKJLYUKNU-UHFFFAOYSA-N 463.628 5.521 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCN(Cc2cccc3ccccc23)CC1)c1cccs1 12785201 PHWITMGJBQISIG-UHFFFAOYSA-N 455.583 5.112 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(F)cc3Cl)n2C[C@H]2CCCO2)cc1 12790022 DDWBOWIUWKMAOP-RDTXWAMCSA-N 490.988 5.045 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccc(Cl)cc3)CC2=O)c1 13063034 YSOFSJWTVCDOPS-HXUWFJFHSA-N 490.003 6.078 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3sc4c(c3c2=O)CCC4)c1 13101286 FFZUXIXFFTZXJS-UHFFFAOYSA-N 485.634 6.009 0 40 JKAB Cc1cc2oc(=O)cc(CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)c2cc1C(C)C 13129552 UCUIAFQDDOHWTB-UHFFFAOYSA-N 467.900 6.232 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2)c1 13135147 XCLGPCLQSJXXLP-UHFFFAOYSA-N 472.566 5.196 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)=O)n2C2CCCCC2)cc1 13141089 YPOQMJBDSQOCQN-UHFFFAOYSA-N 464.591 5.392 0 40 JKAB Cc1cccc(N2CCN(c3cc(-c4ccccc4)nc4cc(-c5cccc(F)c5)nn34)CC2)c1C 13562742 LJTPVIGEUDWHGN-UHFFFAOYSA-N 477.587 6.146 0 40 JKAB CCC[C@H](C)NC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584467 MAKVOKFJUIHQAG-HNNXBMFYSA-N 465.040 5.439 0 40 JKAB COc1ccc([C@@H]2C(=O)N(c3c(C)cccc3C)CC(=O)N2c2ccc(Br)cc2)cc1 13591832 ZBGMYYBCYDWEBZ-XMMPIXPASA-N 479.374 5.196 0 40 JKAB Cc1ccc(C(=O)Oc2ccc([C@@H]3Oc4ccccc4[C@H]4CC(c5ccc(Cl)cc5)=NN34)cc2)cc1 13810201 DWJNTUBOYKKMCY-PXJZQJOASA-N 494.978 7.110 0 40 JKAB Cc1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 13937363 XZRPPHUPDAGAFD-UHFFFAOYSA-N 466.415 5.912 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 14155652 OXXFNCHQDFQUJJ-UHFFFAOYSA-N 476.520 5.410 0 40 JKAB COc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc(OC)c1Br 14241304 RWUYZELPGJDTAR-UHFFFAOYSA-N 461.381 5.096 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)c3)oc2c1 14270721 RLAQGTMWVUXDBY-UHFFFAOYSA-N 473.598 6.273 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)cc1 14273899 NFGMSICGTWAWAQ-UHFFFAOYSA-N 486.593 6.074 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 14274998 QMZDTTBAZBEWJC-CSKARUKUSA-N 489.380 5.957 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cc4ccccc4c(Br)c3OC)n2)cc1OC 14278160 MZXOXVHEFDVONY-UHFFFAOYSA-N 499.386 6.004 0 40 JKAB O=C1N[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C\C=C\c1ccccc1 14904588 AEHNHTXORWNAEI-BEBUMAFZSA-N 451.551 5.302 0 40 JKAB COc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1 16216606 DXEADFFPQKGIQS-UHFFFAOYSA-N 460.799 6.022 0 40 JKAB Cc1cccc2cc([C@@H]3CC(c4cccs4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc12 16362490 UAZJZXDSJBLZGA-FQEVSTJZSA-N 468.003 5.798 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 16386304 IXIQRSHGJHJTLX-UHFFFAOYSA-N 452.354 6.229 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4cccc(I)c4)c3)nc2c1 16610878 MUZWQUXZSPUOJA-OAHLLOKOSA-N 496.348 6.865 0 40 JKAB Cc1cc(C)c2c(CC(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCC4)coc2c1 16751747 GULOUOKCLXHKSH-UHFFFAOYSA-N 459.571 5.106 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3ccc(Cl)cc3)no2)n1-c1ccc(F)cc1 16843050 RCXDJHGFOYBYGY-UHFFFAOYSA-N 470.938 5.582 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2c(-c3ccc(C)cc3)csc2c1=O 16846187 FXLQCQZULAYQPT-UHFFFAOYSA-N 463.628 5.801 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2cccc(Cl)c2Cl)N(C)S(=O)(=O)c2ccccc2)cc1 19935977 BAKXAWVMFLINDY-OAQYLSRUSA-N 493.412 5.393 0 40 JKAB O=C(N[C@H]1CCCc2ccccc21)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 20048767 YUYPNPOHAPOXGG-LJAQVGFWSA-N 496.632 5.890 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3cc(NS(C)(=O)=O)ccc3Cl)c2)cc1 20111551 FWDJWYKAEPTXNF-UHFFFAOYSA-N 485.005 5.492 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSCc4cccc(Br)c4)cc3)sc2c1 20238350 MKTRRITZLMONOM-UHFFFAOYSA-N 483.456 6.906 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1)c1ccc(F)cc1 20451434 XACDRJRTVSAUSJ-OAHLLOKOSA-N 495.403 5.590 0 40 JKAB CCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(C(C)(C)C)cc3)nc2s1 20582890 YUHSVIIIPBAIRV-UHFFFAOYSA-N 478.643 5.556 0 40 JKAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc1 20765859 UOMAGZOPIODPGQ-UHFFFAOYSA-N 492.597 5.037 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccccc1 22428959 AHYSUCKPHOBTCJ-JOCHJYFZSA-N 476.520 5.168 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N1c2ccccc2Sc2ccccc21 22521644 CWOWLJDFVORIOM-UHFFFAOYSA-N 474.567 5.717 0 40 JKAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3nc(-c4ccc(OC(F)F)cc4)cs3)c12 22537426 KZQMDRSDBRCIEH-UHFFFAOYSA-N 455.490 5.131 0 40 JKAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1Cl 22917384 LHOGKHCSXPNVQY-HWOQGQEBSA-N 460.021 5.659 0 40 JKAB CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4ccccc4CC)nc32)cc1 23118991 SMGZUOMIBTYUCM-UHFFFAOYSA-N 498.655 5.197 0 40 JKAB COc1ccc(-c2nc(CSc3nnc([C@@H](C)N(C)C)n3-c3ccc(F)cc3)cs2)cc1OC 23974758 YBAXXJJFTZQVKW-OAHLLOKOSA-N 499.637 5.462 0 40 JKAB O=C(c1ccccc1OC(F)F)N1CCN(C(=O)[C@@H]2CCCC[C@@H]2c2nc3ccccc3s2)CC1 24765073 BQYPIGLKYMYGHD-ZWKOTPCHSA-N 499.583 5.156 0 40 JKAB Cc1ccc2nc(COc3ccc(C(=O)N4CC=C(c5c[nH]c6ncccc56)CC4)cc3)cn2c1 25613081 JPOORYPZNMUGQZ-UHFFFAOYSA-N 463.541 5.028 0 40 JKAB Cc1ccc(-c2cnn3c(N4CCN(CCOc5cccc6ccccc56)CC4)cc(C)nc23)cc1 27585858 LFSLMHKOZRXHLA-UHFFFAOYSA-N 477.612 5.367 0 40 JKAB C[N+]1=C(/C=C/C=C/C2=C3C=C(c4ccccc4)OC(c4ccccc4)=C3CCC2)C(C)(C)c2ccccc21 27988496 GZYMHMOXOMHPRF-PTMPKNFWSA-N 496.674 8.768 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)cc1Br 32111839 CJJMBXVSRVNXIU-UHFFFAOYSA-N 498.427 5.861 0 40 JKAB NC(=O)c1c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)sc2c1CCCCC2 32125210 UVMKEUVOFWMMTC-UHFFFAOYSA-N 458.008 5.049 0 40 JKAB Cc1ccc(Oc2ccccc2NC(=O)COc2cc3ccccc3cc2C(=O)N2CCOCC2)cc1 32810208 SYSKSJOJVHXFRN-UHFFFAOYSA-N 496.563 5.430 0 40 JKAB COc1ccc(NC(=O)c2ccccc2NC(=O)Cc2coc3cc(C)c(C)cc23)c(OC)c1 32854625 MTEXOLQAHKBOIR-UHFFFAOYSA-N 458.514 5.500 0 40 JKAB CCN1CCN(Cc2ccc(NC(=O)c3ccc(SCc4csc(C)n4)cc3)cc2)CC1 32921824 JSCWXAUTQVOFCW-UHFFFAOYSA-N 466.676 5.134 0 40 JKAB Cc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3-c3ccc(N(C)C)cc3)c(C)o2)cc1 32984842 SGPAJLHPZOKNAH-UHFFFAOYSA-N 482.609 6.016 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)cc1Cl 33671485 JPVSJXNXYVNZKC-UHFFFAOYSA-N 452.407 5.509 0 40 JKAB O[C@@H]1C[C@H](c2ccc(Br)cc2)N[C@H](c2ccc(Br)cc2)[C@@H]1c1ccccc1 33901435 FXLMKLWTDDMCBW-SSGKUCQKSA-N 487.235 6.132 0 40 JKAB Cc1ccc(OC(F)F)c(C(=O)CSc2nc3ccccc3c(=O)n2[C@H]2CCC[C@@H](C)[C@@H]2C)c1 35459512 PNBXZCAIGSODJH-WWMYMODYSA-N 486.584 6.279 0 40 JKAB O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 39757444 AUKLQKVFWMHUBW-UHFFFAOYSA-N 461.993 5.121 0 40 JKAB Cc1ccccc1CN1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 39757598 RPWYNZFBMHMLMM-UHFFFAOYSA-N 467.657 5.141 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3)o2)cc1 39773180 WYCLPOPBIOMDDA-SYZQJQIISA-N 474.904 5.303 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)C2)cc1 40158760 ZKSUUGZHOJJSQT-XMMPIXPASA-N 461.974 5.737 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C(C)C)cc2)c1 44880993 WFHOGAMKGSULPM-HXUWFJFHSA-N 466.603 5.634 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(C)c1 44900840 JEOTWVMCYGITIB-QZTJIDSGSA-N 483.461 5.029 0 40 JKAB Clc1ccc(N2CCN(Cc3nc(-c4ccc(OCc5ccccc5)cc4)no3)CC2)cc1 57427838 DHCMWXOCAZFPOK-UHFFFAOYSA-N 460.965 5.291 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN[C@@H](C)c2ccc(Cl)cc2Cl)cc1 58135235 MFIKCRZRPMGFFG-HNNXBMFYSA-N 472.372 5.544 0 40 JKAB CCOC(=O)c1c(NC(=O)CNC(c2ccccc2)c2ccccc2)sc(C)c1-c1ccc(C)cc1 62556338 FMEVYDJFJUXLBO-UHFFFAOYSA-N 498.648 6.526 0 40 JKAB C[C@H](Oc1ccccc1)C(=O)N(Cc1ccccn1)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1 62587449 YVILWYKNAWASPU-PKTZIBPZSA-N 495.579 5.488 0 40 JKAB CC(C)(C)c1ccc(COc2ccc(Br)cc2/C=C/C(=O)Nc2ccc(O)cc2)cc1 62715287 KZCSFNGABKXUNU-GIDUJCDVSA-N 480.402 6.683 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)N1CCCc2ccccc21 67689371 HUSMTUAMZWFYMY-UHFFFAOYSA-N 476.001 5.170 0 40 JKAB COc1ccc(Cc2nnc(S[C@@H](C)C(=O)Nc3nc(C)c(C)s3)n2-c2ccccc2)cc1 72191826 DQPFPAKPCIYMJN-KRWDZBQOSA-N 479.631 5.059 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2ccccc2)c1 100394666 ZGLWGSFBZVAAML-MHZLTWQESA-N 456.586 5.528 0 40 JKAB CC(C)CC(=O)Nc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1 101209203 BYYACWXRFUORFR-UHFFFAOYSA-N 497.617 5.323 0 40 JKAB CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 101342640 UBGKACZLROUWJJ-RCTAOEEJSA-N 456.586 5.007 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=O)N(c4ccc(C)c(C)c4)[C@@]2(C)Oc2ccccc23)c(C)c1 101353309 IDGMGTRRTZQRPD-VBOOUTDYSA-N 455.558 5.555 0 40 JKAB CC(C)(C)c1ccc([C@@H]2CC3=Nc4ccccc4N(C=O)[C@@H](c4cccs4)C3=C(O)C2)cc1 101397889 ARRPKFNIJJIOLD-WINIVTDRSA-N 456.611 7.226 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)c1 102742551 IBYZXIMWJRVOOK-MQSCRBSSSA-N 499.350 5.062 0 40 JKAB CCCCOc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(C)C)cc1 103137858 YCKGNRQTJYKEQY-HHHXNRCGSA-N 460.618 7.314 0 40 JKAB CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 105368944 XFIWQQAILDPLJC-UOAMTUORSA-N 475.629 5.702 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4cccc(C)c4)C3=O)c3ccccc32)cc1 106709252 RAXRFYDOTQJDEY-YSMPRRRNSA-N 452.579 6.543 0 40 JKAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CCCC)C(=O)O)C2=O)cc1 110708455 WONHOEKFUCEYPC-HOJYTFPLSA-N 463.665 6.271 0 40 JKAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 111880771 IYRPAYRVWJASCN-INIZCTEOSA-N 496.913 5.018 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccccc1F 214134782 LGUDREGBVWZTRY-YDZHTSKRSA-N 483.948 6.303 0 40 JKAB O=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)Nc1ccc(Br)cc1Cl 215737646 FXWSPNSIMSCDFL-LFIBNONCSA-N 491.172 5.812 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 222607391 ARTHWBJFOBBHND-OAQYLSRUSA-N 451.007 5.044 0 40 JKAB C[C@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccc2c(c1)CCC2 223173722 XESWUJSBLHCDBS-SFHVURJKSA-N 483.033 5.286 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1 223241797 XAPKEKNJUHTQAB-OALUTQOASA-N 491.495 5.404 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 223281538 HAWSRYCNHUVJCV-HXUWFJFHSA-N 451.394 5.049 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1C(C)C 223312728 VIZFAYZVDNEEEP-HXUWFJFHSA-N 480.630 5.727 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223321818 YZELNJWVNSPGMN-QGZVFWFLSA-N 495.447 5.277 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 223368827 MTPQITVTRIHIKR-IBGZPJMESA-N 477.476 6.383 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)Cc1ccccc1Cl 223467870 WQZDYDLBLKBARI-UHFFFAOYSA-N 475.035 5.033 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(C)c1 223592571 SLOGTWUHRQUXLL-RUZDIDTESA-N 493.445 5.076 0 40 JKAB CC(C)c1ccccc1OCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 223788461 HALNRNCFXWNYOU-UHFFFAOYSA-N 472.994 5.073 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223905351 FLACIWSKONIODM-SXOMAYOGSA-N 482.657 5.181 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c(C)c1 223938260 MHVPZEPYLGHVIL-GOSISDBHSA-N 477.432 5.465 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 224158013 FJXCSRYBLDKNEZ-VWLOTQADSA-N 468.663 5.103 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)c2ccccc2O1 224266954 SJGNYOFNBBUKRQ-XMMPIXPASA-N 492.641 5.917 0 40 JKAB Cc1ccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224288821 SXLHORPATXRRRR-AREMUKBSSA-N 495.038 5.885 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1 224539286 AYBGYPXMFYCVGQ-UHFFFAOYSA-N 463.449 5.698 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224659687 OQXBKAHOFHOANK-SANMLTNESA-N 499.655 5.468 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224842185 MDGNNPZOGPZEQD-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)c1 224846173 LZCNMQXXHSRQAQ-JWQCQUIFSA-N 462.619 5.583 0 40 JKAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2c(C)cccc2C(C)C)S(C)(=O)=O)cc1 224859555 RMCGDNABUUAVSX-UHFFFAOYSA-N 494.657 5.202 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(OCc4ccccc4)cc3)o2)cc1 224910040 QBOPTJUZGOBALA-UHFFFAOYSA-N 476.532 6.849 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 225187220 PERDMQDQBMHODV-XMMPIXPASA-N 471.041 5.592 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C)cc1 225220228 YLIJGUAELWMAAN-IBGZPJMESA-N 459.428 5.024 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)cc1 225221116 QXAWKIDWWYQAGS-CLJLJLNGSA-N 489.645 5.150 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 225270163 ZRYBNIRMKISERV-DEOSSOPVSA-N 491.459 5.801 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(OC)cc1 225365298 VZFRFSBOOXHEOE-NDEPHWFRSA-N 472.629 5.103 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 225556501 MRPFSRHHHCPEFC-UTKZUKDTSA-N 465.421 5.403 0 40 JKAB COc1ccc2c(c1)[C@@H](NC(=O)C1CCN(Cc3ccc(Cl)cc3F)CC1)CC(C)(C)O2 225587359 AAUURLWZBIYUJE-QFIPXVFZSA-N 460.977 5.118 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)c1 225627368 XBULZDQPXYXTSA-RRPNLBNLSA-N 499.640 5.143 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)c2ccccc2O1 225653489 DBPPOTQVBFUSNZ-VWLOTQADSA-N 492.641 5.633 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 225694174 RKBIIHWMFQQRQF-MRXNPFEDSA-N 497.886 5.384 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225919888 CERWILRFCRAVGB-HOTGVXAUSA-N 456.015 5.359 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H]([C@@]4(CC)CCC(CC)=CO4)[C@H]3C2=O)cc1 245380867 QJZAAVNLNNRBFQ-XWDJFTLGSA-N 490.600 5.407 0 40 JKAB CCOc1ccccc1-c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4)o3)C2)[nH]n1 257260875 LEVLJPQLBJVELW-HXUWFJFHSA-N 456.546 5.074 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3CCC4(CC3)CC(=O)NC[C@@H]4c3ccc(F)cc3)CCCC2)c1 257271590 MYYKKBWZGNPTRU-RUZDIDTESA-N 462.609 5.167 0 40 JKAB CCCCCC(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)CC1 257313680 UTPVLAUGGZJWDQ-UHFFFAOYSA-N 468.613 5.442 0 40 JKAB COCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(Br)c2)C1 257314632 UXTQMRUVDGJTPP-VWPQPMDRSA-N 466.803 5.607 0 40 JKAB Clc1cc(NCc2c(OCc3ccccc3Cl)ccc3ccccc23)ccc1Br 408560241 XUCTZISLMMOGDT-UHFFFAOYSA-N 487.224 8.100 0 40 JKAB CCCc1s/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)n(CC)c1-c1ccc(Cl)c(Cl)c1 408564476 YPVFVTFCYJXMIF-COOPMVRXSA-N 477.501 7.140 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)oc2c1 408575395 UQGQXXKCZCCESP-GXDHUFHOSA-N 454.913 7.369 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)cc1 408590604 JZFJASCGFYLUAO-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C(=O)N1Cc1ccc(Br)cc1 408604529 VCLOQCNDUXAUAM-VXLYETTFSA-N 476.298 6.224 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408696139 WROCXALRYBIYGO-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccccc2)cc1 408697840 KDHDKGLDYAATIB-UHFFFAOYSA-N 463.335 5.348 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Br)cc3)n2)c1 408697851 LWRZQLDNXJKUKI-UHFFFAOYSA-N 497.324 5.105 0 40 JKAB O=C(Oc1ccccc1)c1c(-c2cnc3ccccc3c2C(=O)Oc2ccccc2)cnc2ccccc12 408720750 YJGNCONQBZZMOX-UHFFFAOYSA-N 496.522 6.888 0 40 JKAB O=C1S/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C(=O)N1c1ccccc1 408819664 QXYUBMRPAXEDAF-NDENLUEZSA-N 474.340 6.952 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1 408978961 BDYZORHBEJAAGR-OALUTQOASA-N 493.654 5.578 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2c(Cl)cccc2Cl)cc1 409006045 LJZXKLZWIZSXMU-UHFFFAOYSA-N 483.461 5.332 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)Cc2cccc(C)c2)cc1 409063519 MCNXLJZEUDCZGQ-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB O=C1/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)NC(=S)N1C1CCCCC1 409077124 DASZITWVXNYBQT-MOSHPQCFSA-N 489.410 5.558 0 40 JKAB O=C1N/C(=C/c2cc(Br)ccc2OCc2ccccc2)C(=O)N1Cc1ccccc1F 409095551 HQOZZLWSVJHDNS-FYJGNVAPSA-N 481.321 5.260 0 40 JKAB Cc1c(Cl)cccc1NCc1ccc(OCc2cccc(Cl)c2)c(Br)c1 409113385 HYTXIRLYESCMPT-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1cccc(F)c1 409142778 BWJHUROSPLKMTO-JOCHJYFZSA-N 471.937 5.878 0 40 JKAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(SC)c2)C1=O 409168374 LYKNCHMSIWNOSF-RVZJCZPVSA-N 456.589 5.261 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c[nH]c4ccc(Br)cc34)C2=O)cc1 409177390 DCUHIYWZSJIRMA-OCKHKDLRSA-N 484.375 5.168 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CCSc2ccc(C)cc2)cc1 409177768 CUWVXVUQWKHDHR-UHFFFAOYSA-N 470.616 5.234 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409223233 GEEKAQXHDRUIKA-MOSHPQCFSA-N 474.376 5.547 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C1=O 409244174 YXBIMNKGSVFBHO-MHWRWJLKSA-N 456.745 5.435 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O 409251003 SMHMMCJOGMMPAN-WOJGMQOQSA-N 497.329 5.456 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1C 409351519 TYRMSFUQMANIFF-UHFFFAOYSA-N 478.540 5.057 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCc2ccc(Cl)cc2)n1C 409363149 USWZCEIZKDMKJJ-SFHVURJKSA-N 483.852 6.195 0 40 JKAB CCOc1cc(C(=O)Nc2cc(Cl)ccc2Cl)cc(I)c1OC 409369030 YCZVDDGVCIGVQB-UHFFFAOYSA-N 466.102 5.258 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc(Cl)c1Cl 409380996 QOSDEYQRFLTFMH-UHFFFAOYSA-N 471.369 5.678 0 40 JKAB COc1ccc(OC(C)C)c(-c2ccc(C(=O)O)c(COc3ccc(Oc4ccccc4)cc3)n2)c1 585265302 IOOINGAAERSQFK-UHFFFAOYSA-N 485.536 6.614 0 40 JKAB COc1cccc(CN2CCC3(CCCCc4ccccc4OC[C@H]4CCCN4C3=O)CC2)c1OC 643562986 BLSGQHOGZADSEZ-RUZDIDTESA-N 492.660 5.082 0 40 JKAB CCOc1ccc(C(=O)N2CCCCCCCN(C(C)=O)c3ccccc3C2)cc1CN1CCCC1 643588713 HNEOBGNLRFREQO-UHFFFAOYSA-N 491.676 5.641 0 40 JKAB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cccc(Br)c1 684632 HZXXEGYZHJHGQV-FQEVSTJZSA-N 471.380 5.247 0 40 JKAB O=C(Nc1cccc(O)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 689369 BWRNRRRZVRBUJS-UHFFFAOYSA-N 477.240 5.136 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 865677 LCNWJIDOXHGZSB-JKSUJKDBSA-N 469.294 5.780 0 40 JKAB O=C(NC[C@H]1CCCO1)[C@H](c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1 885874 JARWWLDFLXGFFO-KCWPFWIISA-N 499.636 5.422 0 40 JKAB CCc1cc([C@H](c2ccc(OC)cc2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1298687 ZBWCFPOHSCLXSF-VWLOTQADSA-N 463.647 5.298 0 40 JKAB CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)c4ccc(C)c(C)c4)o3)cs2)cc1 1332940 FSMLQLODAXCEND-UHFFFAOYSA-N 480.615 5.851 0 40 JKAB aggregator Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)c(C)c1 1838419 XYGVZYBUPQTHRU-UHFFFAOYSA-N 477.589 6.905 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)cc3)nc2c1 1839417 IXYBXYLDDWFWFS-RCLKMUNOSA-N 495.406 7.976 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1 2120173 DHPYHGFDEFPFIZ-MRXNPFEDSA-N 450.336 5.054 0 40 JKAB biogenic O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)o2)cc1Cl 2169772 UILODRZBENVJBK-GRSHGNNSSA-N 457.866 5.674 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 2183507 OECPNTXCMWGPRO-UHFFFAOYSA-N 458.649 5.980 0 40 JKAB CC(C)[C@H]1Cc2c(sc3nc(SCC(=O)Nc4ccccc4)n(C4CCCCC4)c(=O)c23)CO1 2239650 XKBIZTZLAADHED-HXUWFJFHSA-N 497.686 5.791 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCC(=O)c3ccc(F)cc3)ccc2c1=O 2250878 LTXMOFXGXINJRY-UHFFFAOYSA-N 472.390 5.888 0 40 JKAB biogenic COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(Br)c2)cc1 2256665 PJDJOUFJHHJBQN-DNQXCXABSA-N 487.357 5.262 0 40 JKAB CCn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 2272963 PUONBAWOPYYRMD-UHFFFAOYSA-N 475.639 5.814 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 2304838 GIGACYJMHPZVBO-UHFFFAOYSA-N 460.961 7.213 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl 2396280 LCEXKUNHOUFSTD-SIKLNZKXSA-N 478.054 5.063 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(-c4ccccc4)cc3)nnc2-c2ccncc2)cc1 2398488 AYMNFHAJNYWLSD-UHFFFAOYSA-N 462.578 6.280 0 40 JKAB Cc1nn2c(SCC(=O)Nc3cccc(Cl)c3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 2423115 BMHAKHLLUDEIJR-UHFFFAOYSA-N 499.467 7.040 0 40 JKAB CCOc1cc2c(cc1OCC)[C@@H](c1ccc(OC)cc1)N(c1ccc(Cl)cc1)C(=O)C2 2441172 PVSBKXNRTWKGLT-AREMUKBSSA-N 451.950 5.825 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2ccc(C)cc2)cc1 2446477 UNPHJAOWIXKWIS-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccc(Cl)cc2Cl)cc1 2684498 QUXAXNGFMKZLOO-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB COc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(C(C)(C)C)cc3)nnn2c2ccccc12 2698926 NFTPPSPCEABULH-UHFFFAOYSA-N 487.585 5.160 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 2704267 OUDFANFSNAEOQP-HSZRJFAPSA-N 479.891 5.435 0 40 JKAB COc1cccc(CSc2nnc(Cc3cccc4ccccc34)n2-c2ccc(C)cc2C)c1 3282061 PDYGAJJZQGWDJF-UHFFFAOYSA-N 465.622 6.929 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 3294149 UTCFPRZQGHXHGO-OAHLLOKOSA-N 484.408 5.871 0 40 JKAB Cc1ccc(OC(=O)CCCOC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 3441424 KBXORPRQEVKHBE-UHFFFAOYSA-N 459.929 6.406 0 40 JKAB Cc1nn2c(-c3cccc(NC(=O)CSc4nc5ccccc5s4)c3)nnc2c2ccccc12 3651802 BKKYCTJVNZPQDV-UHFFFAOYSA-N 482.594 5.593 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5[C@H](C)[C@@H](C)CC[C@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2C1(C)C 5161238 UDXDFWBZZQHDRO-FLKQXWPMSA-N 468.766 8.596 0 40 JKAB in-man CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)Nc3ccccc3)cc2c1 6135026 DLHMTMZVXBMSRP-UHFFFAOYSA-N 450.652 5.021 0 40 JKAB Nc1c(C(=O)Nc2cccc3ccccc23)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 6474387 OWONOZOZXIZHNA-UHFFFAOYSA-N 471.585 7.618 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C(C)(C)C)C4)c1 6600673 AGUPQUZBUKMHJK-MRXNPFEDSA-N 499.702 6.371 0 40 JKAB CSc1nnc(-c2ccc(-c3nnc(SC)n3-c3ccccc3)cc2)n1-c1ccccc1 8398846 WYMUMGRDPUGZMW-UHFFFAOYSA-N 456.600 5.626 0 40 JKAB COc1cc(C)c(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1C(C)C 8400805 QTWHEQLRIJPNSA-CIAFOILYSA-N 452.576 5.419 0 40 JKAB CCOc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccc(F)cc3)n2)cc1 8612754 INAZLJMDEHOJJA-UHFFFAOYSA-N 487.560 5.738 0 40 JKAB CN(C(=O)CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1)c1ccccc1 8673832 IHJYHQPRQHRJIJ-UHFFFAOYSA-N 461.612 5.623 0 40 JKAB COc1ccc(C2=C(Sc3cccc(C(F)(F)F)c3)c3ccc(OC)cc3S2=O)cc1 8681066 KDMSACVVPBXINL-UHFFFAOYSA-N 462.514 6.462 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(Cl)cc2)CC1=O 8755296 VLYXNLHDWSDBJV-FQEVSTJZSA-N 459.977 5.852 0 40 JKAB O=c1c2cn(Cc3ccc(F)cc3)c3ccc(F)cc3c-2nn1Cc1c(F)cccc1Cl 8757149 PJUGCJPSNUBHIR-UHFFFAOYSA-N 453.851 5.470 0 40 JKAB C[C@@H]1CCCCN1C(=O)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8766654 UQGKCNRMJZFWHR-QUCCMNQESA-N 464.009 5.466 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C2C(Nc4ccccc4)=Nc4ccccc4N2[C@H]3c2ccccn2)cc1 8836510 LJNVPEHFTPCARP-NDEPHWFRSA-N 495.590 6.679 0 40 JKAB CC(C)c1ccc2c(c1)[C@@]1(C)CCC[C@](C)(CNC(=O)c3sc4ccccc4c3Cl)[C@@H]1CC2 8869574 KJZLUKGAQLRODD-TUMTZTIRSA-N 480.117 8.118 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)N(C(C)C)C(C)C)nn3)s2)cc1 8875825 OQYXBOVJTCJCLA-UHFFFAOYSA-N 456.637 5.322 0 40 JKAB Cc1ccc(CSc2nc(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)cs2)cc1 8936831 VEHZELSDSJFTEI-UHFFFAOYSA-N 458.052 5.289 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)n2C)cc1 8966203 FNDXWMUSTRFLTM-GOSISDBHSA-N 479.656 5.384 0 40 JKAB COc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2c(Cl)cccc2Cl)cc1O 8971526 FFDRFESGVDBQDO-UHFFFAOYSA-N 484.339 6.118 0 40 JKAB biogenic Cc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2ccc(C)c(C)c2)cc1 8994826 YAWULHJUEJVSSL-NDEPHWFRSA-N 486.616 5.025 0 40 JKAB O=C(Nc1ccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)c1cccc(Cl)c1 9008669 ZMVPRCYFGYEBJB-UHFFFAOYSA-N 485.374 7.600 0 40 JKAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(CSc3nc4ccccc4[nH]3)cc1)CC2 9126755 DJFQDXUSIOGYFJ-UHFFFAOYSA-N 459.571 5.071 0 40 JKAB C=Cc1ccc(COc2ccc(-c3n[nH]c(C)c3Oc3ccc(C(=O)OCCC)cc3)c(O)c2)cc1 9130644 KIFIWUJJVIEUIU-UHFFFAOYSA-N 484.552 6.672 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)cc(OCC)c1OCC 9136333 JCCSJFRWQSNFJI-UHFFFAOYSA-N 488.584 5.614 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1Br 9281984 ZSNSUJOGBHDYGJ-QHAWAJNXSA-N 483.749 5.154 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccccc1 9295234 ODKHHPUYWSYVBY-PKTZIBPZSA-N 492.004 5.217 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccccc2Cl)cc1 9309571 GLGYFFVHHCOILQ-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 9318265 YBBZWGCNSCXXOR-HXUWFJFHSA-N 466.560 6.189 0 40 JKAB COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1cccc(C(F)(F)F)c1 9343945 HVVPQXPQQIYIKD-UHFFFAOYSA-N 454.404 5.965 0 40 JKAB Cc1cccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccccc2C)c1 9379689 PRZJPGOIKGGYQP-JLHYYAGUSA-N 478.333 5.778 0 40 JKAB O=C(NCc1nnc(SCc2ccccc2)n1CCc1ccccc1)C12CC3CC(CC(C3)C1)C2 9390915 JCARAJHXXFDUPK-UHFFFAOYSA-N 486.685 5.646 0 40 JKAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCCC(C)C)c(OCC)c1 9409274 OKCOGZXCUKUKDA-MHZLTWQESA-N 477.605 5.951 0 40 JKAB Cc1ccc(-c2csc(N(C(=O)CSc3nnc(C4CC4)n3C)c3cccc(C)c3)n2)cc1 9494427 XELPPEJAGSLNMU-UHFFFAOYSA-N 475.643 5.890 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)nnc1-c1ccccc1 9516323 PUGOUOJEVWJDOQ-GOSISDBHSA-N 479.656 5.558 0 40 JKAB O=C(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)c1cccc(C(F)(F)F)c1 9568931 PKUXGJSSWMQZCM-UHFFFAOYSA-N 450.873 5.103 0 40 JKAB COc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc(Br)c1OC 9593092 JTNIVGTUHMLCRL-HTAPYJJXSA-N 471.376 5.770 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2ccc(Cl)cc2)cc1OC 9599152 OKKKNAKZHZXJKG-UHFFFAOYSA-N 486.037 5.981 0 40 JKAB CCc1ccc(-c2n[nH]c(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccco3)n2)cc1 9602725 DMMDLXVVUSHJRE-GOSISDBHSA-N 463.588 5.159 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2Cl)nnc1-c1cccnc1 9727716 NWFDGDBVRBIPJD-UHFFFAOYSA-N 453.930 5.161 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@H]4C)c(Cl)c3N2)cc1 9781050 OXIAARDTXJYHNH-WQVCFCJDSA-N 456.896 5.220 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cc(C)cc(C)c3)c2)cc1 9798724 CLDMBYCWZMVHBB-UHFFFAOYSA-N 458.967 5.043 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)c1 9834645 DTYHOZIDGZBFON-UHFFFAOYSA-N 477.567 5.237 0 40 JKAB O=C(CSc1nnc(Cc2ccc(Br)cc2)o1)Nc1cccc(Cl)c1Cl 10475631 VOVFYBIECAHDKT-UHFFFAOYSA-N 473.179 5.461 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1 10991221 WVGOTILJMLYKHZ-UHFFFAOYSA-N 456.531 5.070 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)o4)=NN23)cc1 12194872 FQJOJXZXRFUSOX-KNQAVFIVSA-N 467.319 5.379 0 40 JKAB Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1C 12487269 AVRDJBNHEOMAIL-UHFFFAOYSA-N 457.603 5.442 0 40 JKAB Cc1sc2nc(/C(=C\c3ccc(Cl)cc3)Sc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C 12529298 NSZAPUWVTWDGEK-VCHYOVAHSA-N 492.975 7.564 0 40 JKAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCc3coc(-c4ccc(F)cc4)n3)nnc12 12546167 IBVVKQKRKURLLR-UHFFFAOYSA-N 483.528 5.428 0 40 JKAB O=C1N(Cc2ccccc2)c2ccccc2[C@@]12Oc1ccccc1[C@H]1CC(c3cccs3)=NN12 12555811 RFBQLVBHOFFGNV-UFHPHHKVSA-N 463.562 5.691 0 40 JKAB Cc1oc2cc(OCC(=O)Nc3ccc4c(c3)OCCO4)ccc2c(=O)c1-c1c(F)cccc1Cl 12616593 SUONTVGREOBMGZ-UHFFFAOYSA-N 495.890 5.350 0 40 JKAB Cc1cc(-c2ccccc2)nc(NCc2ccccc2Cl)c1S(=O)(=O)c1ccc(Cl)cc1 12954118 NEOVMHZSMTWZRJ-UHFFFAOYSA-N 483.420 6.809 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(OC)cc2)C(=O)c2ccco2)cc1 13026791 XRTSRVXMDWDBMW-SANMLTNESA-N 460.574 5.293 0 40 JKAB O=C(CSc1nc(CCc2ccccc2)nc2sc3c(c12)CCCC3)N1CCCCCC1 13027890 KKCLUPQNBKDUKC-UHFFFAOYSA-N 465.688 5.850 0 40 JKAB COc1cccc(-c2nc(-c3cc(C)n(-c4c(C)n(C)n(-c5ccccc5)c4=O)c3C)cs2)c1 13039709 LUSYWDSSHXZKMY-UHFFFAOYSA-N 470.598 5.691 0 40 JKAB COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C/C(=O)Oc1cccc(Cl)c1Cl 13042078 ZYQQZEWMEZYSRA-CCEZHUSRSA-N 465.336 6.474 0 40 JKAB CC(C)c1nnc2n1N[C@H](c1ccc(F)cc1)[C@@H](C(=O)c1ccc(C3CCCCC3)cc1)S2 13150400 VWPLVMRPXSUWIV-VWNXMTODSA-N 464.610 6.230 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494682 OPNUTJNDARELRC-DEOSSOPVSA-N 472.637 5.430 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc2c3c(C)c(C)sc3nc(C(C)C)n12 13499995 UXFFGHUBYVIJTN-UHFFFAOYSA-N 467.664 5.935 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)cc2c1 13500641 PHIBWJWLRNKNJL-MHZLTWQESA-N 484.648 5.208 0 40 JKAB Cc1ccc(N(C(=O)C2=Cc3ccccc3OC2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 13503367 IJMVDQNUNOANKH-LJAQVGFWSA-N 498.598 6.133 0 40 JKAB COc1ccccc1CN(C(=O)Cc1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccs1 13561468 SQHBIJKOKLZFFU-RUZDIDTESA-N 466.603 5.111 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NCCCn4ccnc4)c(C)c3cc2c1-c1ccccc1 13690428 GRHDJSRIDLAJID-UHFFFAOYSA-N 469.541 5.077 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCCN4CCCCC4)n12)[C@@H](C)CCC3 13811115 OENCTCLHKZTTCD-HNNXBMFYSA-N 461.726 5.859 0 40 JKAB C[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 13988196 AFCUOPNROFQYBE-IUCAKERBSA-N 457.732 6.419 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1Br 14131993 NIBAVTIUOMRILQ-UDWIEESQSA-N 454.345 5.847 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2Cl)c(C)c1 14153708 ZNBZKBPFMXWPFT-UHFFFAOYSA-N 467.349 5.802 0 40 JKAB O=C(CCc1ncc(-c2ccccc2F)o1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 14771701 KZKHCNFJNGHHJQ-UHFFFAOYSA-N 461.459 6.061 0 40 JKAB COc1ccc(-c2nc(CC(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)cs2)cc1OC 15322146 ADKFHKSJEIATER-UHFFFAOYSA-N 487.606 6.285 0 40 JKAB COc1ccc(OC)c(C(=O)c2oc3cc(NC(=O)c4ccccc4Br)ccc3c2C)c1 15729427 KRFUJFNKHQLGFE-UHFFFAOYSA-N 494.341 6.004 0 40 JKAB biogenic CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(O)c(I)c2)N3)C1 15945779 LMQKLEBWAWGSFI-XIKOKIGWSA-N 496.414 6.028 0 40 JKAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1F 16161896 TUZYYYIQFJYNPC-BIWBSIMWSA-N 478.589 5.965 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)Nc1ccc(F)cc1F 17200834 IBTYNSGAWZOYJN-UHFFFAOYSA-N 479.487 5.564 0 40 JKAB Cc1cc(C)c(NC(=O)Nc2cccc(Cl)c2)c(C)c1NC(=O)Nc1cccc(Cl)c1 19691123 HSXNQMJNPUYSIY-UHFFFAOYSA-N 457.361 7.207 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 19820406 DZFYRTRXPZCHED-DNQXCXABSA-N 473.960 5.314 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 19946118 BXQZNZDABPUTLT-UHFFFAOYSA-N 458.539 5.313 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 20048928 WQYBVKMYKFLAKC-UHFFFAOYSA-N 491.034 5.295 0 40 JKAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 20151122 PSOCDTSHYPUMHA-RMKNXTFCSA-N 468.336 6.966 0 40 JKAB O=C(OC1CCCCC1)c1ccc(NC(=S)NC(=O)c2cccc(Cl)c2Cl)cc1 20412237 KHWNZSSEOQWUKQ-UHFFFAOYSA-N 451.375 5.610 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1 20412590 SVXGMKNRWXYDSP-GOSISDBHSA-N 458.002 5.074 0 40 JKAB Cc1ccc(-c2csc3ncc(C(=O)Nc4ccccc4Oc4ccccc4)c(=O)n23)cc1 20768237 IDCUHDSYNHALMB-UHFFFAOYSA-N 453.523 5.776 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1c(OCc2ccccc2F)ccc2ccccc12 22111107 LPVVLJMBWHPXIR-UHFFFAOYSA-N 486.572 6.231 0 40 JKAB Cc1cccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)c1 22427865 RVMZBMCOZVHYGV-RUZDIDTESA-N 450.604 5.094 0 40 JKAB CCCCc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 22534908 DFSYSALOIDACLS-FYWRMAATSA-N 453.007 6.777 0 40 JKAB COc1ccc(-c2nn(-c3cc(Cl)ccc3Cl)c(-c3ccc(OC)cc3)c2Cl)cc1 22567440 OAWJKYFCHRDGDU-UHFFFAOYSA-N 459.760 7.184 0 40 JKAB CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(N3C[C@H](C)C[C@@H](C)C3)n2)cc1 22570959 GCXGTOYUJLQVKC-RTBURBONSA-N 462.598 5.639 0 40 JKAB COc1ccc(-c2nn(Cc3ccc(C)cc3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 22715535 PALSSECSSPQQOS-UHFFFAOYSA-N 478.976 6.262 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1cccc2ccccc12 22718618 TUMKFXCDRNESFF-UHFFFAOYSA-N 481.577 6.400 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(CNC(C)=O)s3)n2C2CCCCC2)cc1 24700929 KTCOJSRAGAWHFQ-UHFFFAOYSA-N 484.647 5.132 0 40 JKAB O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)c1c[nH]c2ccccc12 25422379 NCEUMKCZPXKRFF-UHFFFAOYSA-N 465.500 6.560 0 40 JKAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(=O)N(C)C1CCCCC1 25422494 UUCILMGNGDDKOX-KRWDZBQOSA-N 470.038 5.370 0 40 JKAB CCc1ccccc1N1C(=O)/C(=C/c2ccc(F)cc2)N=C1SCC(=O)Nc1ccc(Cl)cc1 25608632 YGEBRMWTGDEBGL-JCMHNJIXSA-N 493.991 6.157 0 40 JKAB CCOc1ccc(/C=c2/sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OCC 26531991 GDQRUTBVWCHVNF-HKOYGPOVSA-N 468.578 5.435 0 40 JKAB CC(C)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 28208712 GUJONWVJDXGCFL-UHFFFAOYSA-N 462.615 5.523 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccc(Cl)cc3)c(C(=O)Nc3ccc(F)cc3)n2)cc1 28292400 LKPVBOKQMMUBOR-UHFFFAOYSA-N 496.032 7.273 0 40 JKAB COc1ccc([C@H](CNC(=O)c2sc3cccc(Cl)c3c2Cl)N2CCOCC2)cc1 30522215 NXNKWKGIWJQENT-KRWDZBQOSA-N 465.402 5.020 0 40 JKAB O=C1CC2(C(=O)N1CN(Cc1ccccc1)Cc1ccccc1)c1ccccc1-c1ccccc12 31761735 AGNYCGPAUQLPTR-UHFFFAOYSA-N 458.561 5.372 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1ccnn1Cc1c(Cl)cccc1Cl 31772564 ZOOYZWBQPUQOCW-UHFFFAOYSA-N 454.361 5.222 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1cccc(Cl)c1N1CCCC1 33680464 XKZOJKDKBJMDIP-UHFFFAOYSA-N 488.607 5.726 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@@H](C)c3ccccc3)nnc2-c2ccccc2O)c(C)c1 34240704 KTGNTWLMBJEIIG-IBGZPJMESA-N 458.587 5.226 0 40 JKAB Cc1ccc(C)c(N2C(=O)/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)SC2=S)c1 35039364 UQHOYGJNAOGILG-OEAKJJBVSA-N 466.027 6.942 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)Nc1ccc(Cl)cc1F 35399950 QWZSBBUOYPQQGB-UHFFFAOYSA-N 474.923 5.139 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccco3)cc2)c(C)c1 38654160 VVDSGPFMAVIGAT-UHFFFAOYSA-N 474.586 5.051 0 40 JKAB CSc1ccc(CN2C(=O)C(O)=C(c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 40485713 LUTVATFBSTXRSC-JOCHJYFZSA-N 466.400 6.224 0 40 JKAB COc1ccc(NC(=O)CS[C@H]2OC(c3ccc(C)cc3)=N[C@H]2c2nc3ccccc3s2)cc1 41154901 ZQPWYEKOGJBXNA-JYFHCDHNSA-N 489.622 5.829 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 44845034 XCJRUJFDYYUAQD-VWLOTQADSA-N 480.630 5.630 0 40 JKAB O=c1/c(=C\c2ccccc2)sc2n1[C@@H](c1ccccc1)C1=C(N=2)/C(=C/c2ccccc2)CCC1 51329674 PYQNIOYPGFEFOQ-SFSXTODWSA-N 460.602 5.483 0 40 JKAB O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2ccc(Br)cc2)o1 57333478 HUIREOXDLNRSNP-UHFFFAOYSA-N 474.314 5.842 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1cccc(C)c1 59194719 OLLGQRHLWKRUAF-STZFKDTASA-N 461.901 5.611 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1 59417584 NYGPGKDQKPPEES-UHFFFAOYSA-N 460.668 7.755 0 40 JKAB Nc1c(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2C2CCCC2)sc2ncccc12 64370063 UIAQRNLDTSIAHR-UHFFFAOYSA-N 468.583 5.122 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2ccsc2c1=O 67209177 XCYXNERCYSTVMQ-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F)NC1(c2ccccc2)CCC1 71824521 PTADCYNQBJNZHB-UHFFFAOYSA-N 453.464 6.159 0 40 JKAB O=C(CCCc1nc(-c2ccc(F)cc2)no1)Nc1ccccc1SC[C@H]1CC1(Cl)Cl 72272697 BBZXPDNMDTVDSC-OAHLLOKOSA-N 480.392 6.123 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(OC)c(OC)cc2OC)cc1Cl 72332652 OBTAUIXREBEHBA-JIPXPUAJSA-N 494.975 6.007 0 40 JKAB C[C@H]1CCc2[nH]c3ccc(C(=O)Nc4cccc(S(=O)(=O)N(C)c5ccccc5)c4)cc3c2C1 95348875 PRCQDVZLOBKGIE-SFHVURJKSA-N 473.598 5.370 0 40 JKAB CCCCOc1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2Cc2ccccc2)cc1 96347433 RGGRXBQHHXCNBX-UHFFFAOYSA-N 480.568 5.437 0 40 JKAB CCc1cccc(CC)c1N(C(C)=O)c1nc(/C=C2/N=C(c3ccccc3C)OC2=O)cs1 96924564 WDNCLTSCIHDCPX-HYARGMPZSA-N 459.571 5.605 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c(NC2CCCC2)c2ccccc2oc1=O 101096028 JUVWWPFYMFKJQQ-UHFFFAOYSA-N 463.921 6.017 0 40 JKAB COc1ccc(-c2csc(C3=C(O)CN(CCc4ccc(Cl)cc4Cl)C3=N)n2)cc1 102722082 PCIUGCLRFZWGHM-UHFFFAOYSA-N 460.386 5.930 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCC(=O)O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118929361 GFIJGEUKERLGTC-UCLAKPOVSA-N 460.699 6.468 0 40 JKAB COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O 215181642 IOZBMJJXYIREBT-UBKPWBPPSA-N 482.739 5.076 0 40 JKAB Cc1ccc(N(CC(=O)NCc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1Cl 222833033 JWTFRAIRLNJUAQ-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 223014121 QBGCCTDHPBFDEE-KRWDZBQOSA-N 481.489 5.949 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 223193993 LVOQPJYFAQPOOW-HXUWFJFHSA-N 461.071 5.524 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(C)cc1 223203486 OVRMJWCTDWRNJZ-QZTJIDSGSA-N 477.468 5.182 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 223240400 WUNSJXFBVCDHHG-KRWDZBQOSA-N 451.007 5.046 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1Cl 223336814 FTVLFSLYZBSDPH-FCHUYYIVSA-N 452.942 5.431 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 223362156 ZBKNDQVRBTTYCK-NRFANRHFSA-N 481.489 5.949 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1C 223435499 KACQLYFQXPTTES-FQEVSTJZSA-N 485.049 5.722 0 40 JKAB CC(C)CSc1nnc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)s1 224042052 QOAFUVXCMWOKKX-UHFFFAOYSA-N 458.447 5.364 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 224080697 QEEOTNJXIIPNPF-DEOSSOPVSA-N 492.641 5.633 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 224088679 BBYJWJJSWWPSFO-OAHLLOKOSA-N 497.886 5.527 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 224187857 ILQHNOKWVOGVIM-AREMUKBSSA-N 493.047 5.502 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)cc1C 224259580 SIXZRVRCOCTGJR-PKTZIBPZSA-N 459.644 5.740 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccc(C(C)(C)C)cc1 224527695 UTSAUDHVJFXNQC-UHFFFAOYSA-N 493.647 7.481 0 40 JKAB C[C@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224703254 QWBONGBWICFQNK-CQSZACIVSA-N 480.920 5.204 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224831833 ZDLONQORIJDEET-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB Cc1cccc(CN(C(=O)CCCOc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224832870 ZLGPGEUXVBJZCT-PMERELPUSA-N 498.667 5.853 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1 224907468 IVTSNDNOARSEED-LOSJGSFVSA-N 458.562 5.506 0 40 JKAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(CSc4ccccc4)cc3)s2)c1 224972183 KYNHPZWGSRPXGL-UHFFFAOYSA-N 496.639 5.192 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1c(F)cccc1Cl 225153182 UXOIELJYVNVWJF-QGZVFWFLSA-N 495.035 5.718 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)cc1C 225164545 ANPLTBFTLHOYEO-RRPNLBNLSA-N 487.673 6.222 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 225343188 QIEVXHHCQJCOQM-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 225345342 FZJFJJZJXVKOOO-CABCVRRESA-N 455.813 5.521 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)c1 225654405 VRORXSBRCZSROP-SXOMAYOGSA-N 482.609 5.651 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225659334 LVVYDUILQOKZAQ-XMSQKQJNSA-N 462.993 5.197 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1 225723584 OVNAXPLZBKDYSB-LJQANCHMSA-N 491.495 5.262 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225760338 XKGDXNWVLYAMDJ-HHHXNRCGSA-N 460.593 5.089 0 40 JKAB CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(Cc4c(Cl)cccc4Cl)C3)cc2)CC1 225910613 AIZACLCJRGWURI-QGZVFWFLSA-N 475.416 5.439 0 40 JKAB CCOc1cc(/C=C/C(=O)OC)cc(Br)c1OC(=O)c1cccc2ccccc12 226364877 ZCEFSFOMVDKNRG-VAWYXSNFSA-N 455.304 5.406 0 40 JKAB O=C(c1ccnc(Oc2ccccc2F)c1)N1CCC2(CC1)CO[C@H](Cc1cccc(F)c1)C2 257246496 IUIORVCCVZMTNW-JOCHJYFZSA-N 464.512 5.406 0 40 JKAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCN(C)C3CCCCC3)CCOCC2)cc1 257335088 YIQDSPNFONWFEL-UHFFFAOYSA-N 482.640 5.221 0 40 JKAB CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1cccc(Cl)c1)S(C)(=O)=O 260941183 RIEYDCNSFUVJNC-PKTZIBPZSA-N 463.043 5.031 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)NC1CCCCC1 408559191 VXVJICZUJLDMKU-UHFFFAOYSA-N 499.032 6.304 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1NC(=O)c1ccc(Cl)cc1 408559742 YIMHPXJAUNGRJI-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408563620 VVMHAUIREHFBJY-UHFFFAOYSA-N 491.396 5.071 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccc(F)cc2)cc1 408579411 HBYRHIJYOLMSKW-UHFFFAOYSA-N 497.375 5.365 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cccc3C(C)C)C2)cc1Cl 408625684 UAOUEHBMUXQHRN-GOSISDBHSA-N 479.042 5.210 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408637592 AODZWTFLMSOSNX-OAHLLOKOSA-N 485.765 5.886 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccc(Cl)cc4Cl)CC3=O)cc2)cc1 408642420 DUKVUZTTZYPFOM-QGZVFWFLSA-N 498.362 5.873 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 408669087 WGERVOFARMUFRO-DZRGJMJISA-N 465.590 5.662 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc4ccccc34)nn2-c2ccc(C)c(Cl)c2)c1 408696463 ACZKILHDPROZMV-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nc2-c2cccc(C)c2)cc1 408698051 NCPCUDRWPJZCRX-UHFFFAOYSA-N 490.357 5.353 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)O)cc3s2)c1 408749533 HJSPOAVQVZAKTO-QZTJIDSGSA-N 497.642 5.473 0 40 JKAB Cc1cccc(NC(=O)Cn2cc(/C=C3/SC(=O)N(c4ccccc4)C3=O)c3ccccc32)c1 408902635 PBBFESDVLRHSAM-BUVRLJJBSA-N 467.550 5.829 0 40 JKAB CSc1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 409029235 XEIZQKGEHAZECB-UHFFFAOYSA-N 480.533 5.261 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(Cl)c1OCc1cccc(F)c1 409067629 GOIDGMRSTVVBHH-OTGIAGGSSA-N 493.940 5.055 0 40 JKAB COc1cc(CNc2cccc(C)c2)cc(I)c1OCc1cccc(F)c1 409114923 DYZLQZHFOWSXGR-UHFFFAOYSA-N 477.317 5.938 0 40 JKAB CCCc1sc2nc(SCC(=O)N3CCCC3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409119675 TXHSTBJHVRURGG-UHFFFAOYSA-N 462.040 5.076 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCC(=O)Nc1ccccc1 409127220 IRPRTOHFBXRJFU-HZHRSRAPSA-N 480.586 5.329 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O 409155721 MNHFLOVUXMDNMT-OEAKJJBVSA-N 490.556 5.697 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(C)c(Cl)c4)C3=O)o2)cc1 409178031 DJXRZOUZTNLHLD-WSDLNYQXSA-N 494.956 5.786 0 40 JKAB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c1 409195591 UFQIHHTUPGDSHK-UDWIEESQSA-N 453.903 5.936 0 40 JKAB COc1ccc(-c2s/c(=N\C(=O)c3ccc(Cl)cc3)n(C)c2-c2ccc(OC)cc2)cc1 409205618 IULZXTIPQYJZBW-RFBIWTDZSA-N 464.974 5.832 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1 409213815 TXSLAQGRUXZEAC-RQZCQDPDSA-N 495.782 5.176 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409261867 FNMCFAZWFOYLTH-UHFFFAOYSA-N 464.631 5.788 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(C)cc2)cc1OC 409264552 KXAJJRXVJMPQDL-UHFFFAOYSA-N 496.629 5.278 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1Oc1nc(Cl)ncc1F 409264574 LBHMEKBDFRMKGT-GRSHGNNSSA-N 485.924 5.615 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O 409342205 AKYXXIYRAWUSDT-YDZHTSKRSA-N 492.984 5.902 0 40 JKAB CC(C)COc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccccc2)cc1 409350721 YWRNXKCNBOFUAJ-PMERELPUSA-N 462.593 7.087 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3F)C2=O)c1 409356657 GWJOLBOZYZNZKQ-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)cc1 409361860 QCDRXYLUDUQEIR-UHFFFAOYSA-N 497.473 5.685 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCCn4cc(C)cn4)cc3)CC2)c(C)c1 585273637 QFGQCNWKQINXST-LJAQVGFWSA-N 477.649 5.073 0 40 JKAB CCc1ccc2c(c1)Cc1cccc(c1)CN(Cc1cc3ccccc3n1C)CCOCCO2 643563529 BOKNGGKJYWJGTL-UHFFFAOYSA-N 454.614 5.743 0 40 JKAB CC(C)CC(=O)N1CCCN(C(C)C)CCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)Cc2ccc(Cl)cc21 643565789 NRDMSIXVSNIWDE-NPIYKFRDSA-N 488.116 5.598 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)NCCc3ccccc3)C3CCCCC3)cc2c1 879374 QBDIGYOGSQUDNT-UHFFFAOYSA-N 463.647 5.179 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 922052 JEWZHOUZMCRFST-SANMLTNESA-N 480.605 5.662 0 40 JKAB Cc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCc4ccccc4)cc3)c(C)cc2c1 932924 GRBIEZBJJAJPBV-UHFFFAOYSA-N 491.638 5.061 0 40 JKAB Cc1cc(C)nc(SC2=C(Nc3cc(Cl)ccc3C)C(=O)N(Cc3ccccc3)C2=O)n1 959895 XWTRAMGYAXLSPU-UHFFFAOYSA-N 464.978 5.040 0 40 JKAB O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(-c2cccc(Cl)c2Cl)o1 1254475 BTQDAMCPRDLTKC-UHFFFAOYSA-N 450.281 6.709 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3cccc(Cl)c3)cc2c1 1327230 OFQMRCNJDNZXLS-UHFFFAOYSA-N 489.959 5.707 0 40 JKAB Cc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(Cl)cc1 1332123 VIJYEOXVHHSTPA-XMMPIXPASA-N 474.923 5.604 0 40 JKAB COc1cccc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NCc2ccco2)c2ccccc2)c1 1365065 CBEPWMVKQXFWAH-HSZRJFAPSA-N 475.570 5.066 0 40 JKAB COC[C@H](C)N(C(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)c1ccccc1 1452863 SVMSCYYYHGITDT-IBGZPJMESA-N 463.965 5.337 0 40 JKAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1)C2=O)c1ccc(-c2ccccc2)cc1 2068271 INZKABAMWVDIMH-UHFFFAOYSA-N 495.918 5.847 0 40 JKAB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12 2149102 VLCLJXVQYVNGQQ-HXUWFJFHSA-N 465.546 5.209 0 40 JKAB biogenic CC(=O)CCc1c(-c2ccc(Br)cc2)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1 2288018 UMZCVSDOOOJNMR-UHFFFAOYSA-N 496.426 6.138 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1 2326728 RCEYWSBPJPSKMO-SFHVURJKSA-N 477.033 6.832 0 40 JKAB Nc1ncc(-c2ccc(Br)cc2)c(-c2ccc(OCc3ccc(F)cc3)cc2O)n1 2332062 CMJMJXULASJPLD-UHFFFAOYSA-N 466.310 5.579 0 40 JKAB biogenic CC(C)CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)c1 2333929 BSRKTXFHYDAGCA-DEOSSOPVSA-N 474.944 6.016 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nnc2-c2ccccc2F)cc1 2430225 SXLLYNGYBXSKPL-UHFFFAOYSA-N 476.577 5.936 0 40 JKAB O=C(Nc1ccc(Br)cc1)C1(c2ccc(I)cc2)CCCC1 2741317 GQDYBNZVQJHPAP-UHFFFAOYSA-N 470.148 5.504 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)cc4C)c3N2)cc1OC 3012525 KKAFQIXNXIPKNQ-NQIIRXRSSA-N 474.483 5.430 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2Cl)c1 3041719 IUELZMQLLHMAFA-UHFFFAOYSA-N 456.156 5.440 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1sccc1SCc1c(Cl)cccc1Cl 3047293 MNORCJMYKPHHQB-UHFFFAOYSA-N 462.345 7.618 0 40 JKAB Cc1cc(Br)cc(Br)c1OS(=O)(=O)c1cccc2ccccc12 3088007 PSCGZRUBZXGNDL-UHFFFAOYSA-N 456.155 5.441 0 40 JKAB CCN(CC)c1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(C(C)C)cc3)cs2)cc1 3189851 KKCRERUZCLCRQK-UHFFFAOYSA-N 452.649 5.907 0 40 JKAB O=S(=O)(Nc1ccccc1Cl)c1cccc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)c1 3265905 MMYZIXRFFAAZQQ-UHFFFAOYSA-N 496.017 5.339 0 40 JKAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccccc1C(F)(F)F 3287305 PHNFUSUDPQJCSE-UHFFFAOYSA-N 452.420 5.515 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(CC)cc1 3303490 NGHIXHSWJOSUST-UHFFFAOYSA-N 489.597 5.045 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)NCCC1=CCCCC1 3319384 GGWWETGFTGPJPM-UHFFFAOYSA-N 467.038 5.746 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N[C@@H]1CCCc2ccccc21 3324515 TWTYONLQUOMKPP-GOSISDBHSA-N 495.699 5.486 0 40 JKAB CCn1nc(C(=O)O[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c2ccccc2c1=O 3360316 KVUNBJRZXDRKNZ-QFIPXVFZSA-N 496.350 5.260 0 40 JKAB Cc1ccc(C(C)C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)Cl)cc12 3627150 XYJQUTFKYMGLJM-UHFFFAOYSA-N 470.969 5.597 0 40 JKAB CCOc1ccc2nc(Cl)c([C@@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)cc2c1 4111239 OUDHAZUCSJDCFC-QFIPXVFZSA-N 481.961 5.420 0 40 JKAB aggregator O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc(Cl)cc1Cl 4121923 DFHJXDLQYGUDAJ-UHFFFAOYSA-N 494.831 5.923 0 40 JKAB CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@@H]5C(C)(C)[C@H](OC(C)=O)CC[C@@]5(C)[C@@H]4CC[C@H]32)C1(C)C 5119298 SUFSTXHWPMIZLJ-HDPATMSPSA-N 498.792 8.365 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@@H]3C)cc2c1 6177933 NOQGPPWRGYTFHK-SIBVEZHUSA-N 468.605 5.177 0 40 JKAB O=C(Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)n1)c1cc(Cl)cc(Cl)c1 6189547 VUVZNBASSRGVAB-UHFFFAOYSA-N 455.128 6.200 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCCc4ccccc43)cc12 6244890 RKZOYPKUTXJVCP-AREMUKBSSA-N 468.605 5.179 0 40 JKAB CC(=O)c1ccc(-n2nnc3c(sc4nc5c(c(-c6ccc(Cl)cc6)c43)CCCC5)c2=O)cc1 8386931 HHNCNNUDCLXCRI-UHFFFAOYSA-N 486.984 5.792 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2c(C)cccc2C)CC1=O 8755355 JHUJIHWQTTXVOX-DEOSSOPVSA-N 467.613 6.205 0 40 JKAB CCOc1cc(Br)c(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1OCC 8769308 QKCLPCAWPWYAOT-UHFFFAOYSA-N 474.380 6.070 0 40 JKAB C[C@@H]1CCc2nc(NC(=O)c3ccccc3SCC(=O)N3CCc4ccccc43)sc2C1 8825562 BBZANZXBYVZJLZ-MRXNPFEDSA-N 463.628 5.202 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1F)c1cccc2c(Br)cccc12 8895063 DATROFZBDXNTIJ-UHFFFAOYSA-N 482.172 5.631 0 40 JKAB COc1ccc([C@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCCC2)cc1 8916981 AGAKGKHNNUTFCI-FQEVSTJZSA-N 457.368 5.079 0 40 JKAB CCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc12 8974105 BJRGLRMBMPSTEV-UHFFFAOYSA-N 485.989 6.696 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4ccccc4OC)no3)nnc2-c2ccccc2)cc1 9185000 HOMNUMYVVJUFSE-UHFFFAOYSA-N 485.569 5.684 0 40 JKAB O=C(Cn1cc(/C=C2/SC(=O)NC2=O)c2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl 9192512 WGIRVNBSXLTLLB-REZTVBANSA-N 479.867 5.276 0 40 JKAB CC(C)c1ccccc1N1C(=O)c2ccccc2N[C@H]1c1ccc(-c2cccc(C(F)(F)F)c2)o1 9289326 QODHRXOWYYWKFJ-AREMUKBSSA-N 476.498 7.860 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccccc2C(F)(F)F)s1)Nc1nc2ccccc2s1 9368193 ZMATZLBDBYKPOG-UHFFFAOYSA-N 495.533 5.150 0 40 JKAB COc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1S(=O)(=O)c1ccc(C)cc1 9368620 VWZJEVCYRKNLEY-QFIPXVFZSA-N 485.403 5.306 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SC2CCCC2)n1-c1cccc(C(F)(F)F)c1 9382936 IZKXITMUUASSHT-UHFFFAOYSA-N 476.549 5.746 0 40 JKAB O=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1ccc(Br)cc1 9404441 FXOVULZKRMTQSM-UHFFFAOYSA-N 492.398 6.426 0 40 JKAB O=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9428079 LIPXMPPTCXDNPF-VWLOTQADSA-N 461.993 5.565 0 40 JKAB COc1ccc(-c2cn3c(C(=O)Nc4ccc(Cl)cc4)c(-c4ccccc4)c4c3n2CCCC4)cc1 9498577 IANOUVVBEAETKW-UHFFFAOYSA-N 496.010 7.325 0 40 JKAB O=C(c1cccc(Oc2ccccc2)c1)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 9501690 YFNOSEFJXYYYFY-UHFFFAOYSA-N 490.357 6.096 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OCC 9546412 KTJHIUICYQANLZ-MHZLTWQESA-N 498.579 6.214 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)NCc1cccs1 9631870 ODBNOHFPGWXTRX-UHFFFAOYSA-N 455.008 5.117 0 40 JKAB CC[C@H](C)c1ccc(-n2c(SCC(=O)Nc3cccnc3Cl)nc3ccccc3c2=O)cc1 9632812 NBRJNQCLWRJGMB-INIZCTEOSA-N 479.005 5.678 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9791585 ANUHKGDYBGGNJE-UHFFFAOYSA-N 463.043 6.014 0 40 JKAB CC(C)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc21 9805862 GRYXLXIDYCZIGT-NHDPSOOVSA-N 451.523 5.111 0 40 JKAB COc1ccccc1Nc1nnc(SCc2csc(N(C(C)=O)c3ccccc3F)n2)s1 10035471 VZBOEFJSJMOBIR-UHFFFAOYSA-N 487.607 5.863 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)N1CCS[C@H]1c1ccccc1F 10079639 BHLDFBONUYEVPE-DEOSSOPVSA-N 495.576 5.030 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cccc(Cl)c2Cl)cc1Cl 10119218 RNOQAYXJQMGQDK-UHFFFAOYSA-N 473.743 6.397 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)COc4ccccc4Cl)cc3)nc2c1 10119811 UPPZYRJMRCNVLP-UHFFFAOYSA-N 485.765 6.491 0 40 JKAB O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)C1CCN(C(=O)c2cccs2)CC1 10695382 QLRVRMSEXSDZRX-QFIPXVFZSA-N 457.599 5.030 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2C)cc1 11198523 SULKBSBTODSERU-UHFFFAOYSA-N 492.004 5.585 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cc(-c5ccc6c(c5)OCCO6)on4)cc3)sc2c1 11916078 PEUYFWNKAMZSEG-UHFFFAOYSA-N 469.522 5.950 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccc(OC)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12124345 WXTWOWUTTPBKTO-IXCJQBJRSA-N 458.558 6.125 0 40 JKAB CC1(C)C[C@@H](N(CCN(C(=O)c2ccccc2)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccccc2)CCO1 12296346 FWHLAGJRGFLYKO-WMPKNSHKSA-N 492.660 5.186 0 40 JKAB biogenic COc1ccc(OC)c2c1[C@@H]1CCCC[C@@H]1O[C@@H]2c1cccc(NC(=O)[C@]2(C)CC2(Cl)Cl)c1 12402162 WGDMZWOWVWTFKZ-NJLIDXMJSA-N 490.427 6.372 0 40 JKAB Cn1ccnc1[C@H](NC(=O)c1ccc(COc2ccc3ccccc3c2)o1)c1ccc(Cl)cc1 12551162 VLRVXHKROIXMBD-RUZDIDTESA-N 471.944 5.918 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N(c1cccc(Cl)c1)c1nc2ccccc2s1 12565423 UZLCAFVFFFDCMZ-UHFFFAOYSA-N 454.982 7.447 0 40 JKAB O=C1CCc2cc(C(=O)CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)ccc2N1 12599596 VXIYGIKMOICYDC-UHFFFAOYSA-N 466.994 5.573 0 40 JKAB O=C(NC1CC1)c1cccc(N[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)c1 12606347 GSUVLKHHQYNOFP-JOCHJYFZSA-N 453.464 5.390 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nc2ccccc2c1=O 12624353 YWIXKPWTDCXJPY-UHFFFAOYSA-N 463.990 5.893 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Br)n2nc(-c3ccncc3)nc2N1 12633172 GBLLGAHJHYBPCU-NRFANRHFSA-N 487.361 5.030 0 40 JKAB Cc1ccc([C@H](C(=O)NCc2cccs2)N(C(=O)c2cccs2)c2cc(C)ccc2C)cc1 12635747 AOGYOZPEPCFGFG-RUZDIDTESA-N 474.651 6.439 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)s1 12650540 VIHPKQZILOELIV-UHFFFAOYSA-N 474.696 6.267 0 40 JKAB CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2cccc(O)c2)C(=O)[C@H]13 12659576 JZCAMJGYCFMTGT-LKVDQOIUSA-N 491.628 5.407 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)NC[C@@H](c3ccccc3Cl)N3CCCC3)c2C)cc1 12797638 WXGZKTHNODSXIH-DEOSSOPVSA-N 451.014 5.077 0 40 JKAB COc1ccc2c(=O)c(Oc3ccc(C(=O)NCCc4c[nH]c5ccc(OC)cc45)cc3)coc2c1 12901259 MAAKLVITBNLXFP-UHFFFAOYSA-N 484.508 5.056 0 40 JKAB biogenic CCOCCCn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccncc1 13016366 PAMLLHVEEULYIZ-UHFFFAOYSA-N 458.587 5.409 0 40 JKAB C[C@@H]1CSC(N(C(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)c2ccc(Cl)cc2)=N1 13018272 KGCIXAGMENDSRE-WAIKUNEKSA-N 476.985 5.932 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N(c1ccccc1)C1CCCCC1 13039876 SXRGUZOAMQUVHG-UHFFFAOYSA-N 473.598 5.496 0 40 JKAB O=C(/C(=C/c1ccc(Cl)c(Cl)c1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCCC1 13060684 QXKIXHNDMCUFTF-SFQUDFHCSA-N 496.419 6.121 0 40 JKAB CN(C)c1ccc([C@H](CNC(=O)CSc2ccc(Cl)cc2)c2c[nH]c3ccccc23)cc1 13098995 UVNNYAZXCFUDMU-QHCPKHFHSA-N 464.034 5.928 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc(Br)cc1F 13149466 HCOKUMYEURDSTI-UHFFFAOYSA-N 487.354 5.219 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@@]1(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@]1(C)CC3 13298276 BQPPJGMMIYJVBR-KMDRULEYSA-N 468.766 9.050 0 40 JKAB biogenic,in-vitro O=C(NC1CCCC1)[C@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccc(F)cc1 13498170 OGBIYOVLUUBFJH-DEOSSOPVSA-N 454.542 5.402 0 40 JKAB CC(C)(C)NC(=O)[C@@H](c1ccccn1)N(C(=O)c1ccc(Cl)nc1)c1cccc2ccccc12 13563941 QITYYVQAMNVNNO-XMMPIXPASA-N 472.976 5.586 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 13667788 CNGWMQKFAKHJOX-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB CCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 13936162 VIGIZAIOJWIVCH-UHFFFAOYSA-N 480.442 6.166 0 40 JKAB Cc1ccc(C)c(Cn2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)c1 13960561 HINSTOAMAFKMNB-UHFFFAOYSA-N 496.246 7.407 0 40 JKAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)C45CC6CC(CC(C6)C4)C5)ncnc32)c(C)c1 13962747 NUFLKFDDOIPAQR-UHFFFAOYSA-N 481.604 5.081 0 40 JKAB CC(=O)NCCc1ccc(-c2csc(NC(=O)CC(c3ccccc3)c3ccccc3)n2)cc1 14129319 PAHXFEQSQUFIEM-UHFFFAOYSA-N 469.610 5.649 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(Br)c1O 14132019 HTVYBVKHRNBGAV-UDWIEESQSA-N 484.371 5.943 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc(Cl)cc(Cl)c1OC 14271987 VYHRSTNDARRKMY-UHFFFAOYSA-N 459.354 6.540 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccc(NC(=O)c3ccc(OCC)c(OCC)c3)cc2)c1C 14405282 OIYRISWIOMEWSS-UHFFFAOYSA-N 478.593 5.602 0 40 JKAB CCOc1ccccc1-c1nc(CC(=O)N(CC)CC(=O)Nc2ccccc2C(F)(F)F)cs1 14776644 FCSNBDUKEFDJSV-UHFFFAOYSA-N 491.535 5.257 0 40 JKAB C[C@@H](OC(=O)/C=C/c1cccc2cccnc12)C(=O)N(Cc1ccccc1)Cc1ccccc1 14812029 MEUMWMWAHHUVNX-CRGRJFMMSA-N 450.538 5.409 0 40 JKAB CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C1=O 16116081 QQJAOWZHNWOEHA-NPLHHVMXSA-N 475.544 5.287 0 40 JKAB COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1 16196311 RHSPKEUIKHNNMN-UHFFFAOYSA-N 455.385 6.395 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(C(C)(C)C)cc2)oc1NCc1ccccc1Cl 16750185 BEYGSZIXVWJYTA-UHFFFAOYSA-N 476.941 6.796 0 40 JKAB COc1cc(CNC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]32)cc(OC)c1OC 16948583 MPWSUTJLNFWPHG-CCNCKIRNSA-N 465.678 6.636 0 40 JKAB CCCn1c(SCc2nc(-c3cccc(OC)c3OC)oc2C)nc2ccccc2c1=O 17287330 OCYXUQFFIPUABC-UHFFFAOYSA-N 451.548 5.079 0 40 JKAB CCOc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(CC)C3)cc1 17288794 JUGAOYFPXAQPOR-UHFFFAOYSA-N 463.628 6.054 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 18193033 GNHQNTYLROXKRO-IZZDOVSWSA-N 483.749 6.571 0 40 JKAB Clc1ccc2c(c1)C[C@@H](N1CCN(CCOc3ccccc3)CC1)c1ccccc1S2 19802215 BSBCEHLRWDJUHZ-XMMPIXPASA-N 451.035 5.785 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccc(F)cc3)c2c1 20382506 WLZFULPMCIJENY-UHFFFAOYSA-N 470.953 5.871 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)COc3ccc(C4CCCCC4)cc3)sc2c1 20411525 ISRPWEHSQXSIOG-UHFFFAOYSA-N 466.603 6.318 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 20503698 PWKSSDCACWBRAM-ZGDJDIHISA-N 467.015 5.220 0 40 JKAB CC(C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@@H]3C)cc2)cc1 20572265 ZLSGCEAMBISNFL-SFHVURJKSA-N 497.661 6.288 0 40 JKAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1 21579852 VNYMYURTCDOLMS-UHFFFAOYSA-N 489.959 5.310 0 40 JKAB Cc1ccc(Sc2nc3ccc(C)cc3cc2/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1 21596632 IRDMDEXMTNQIJG-BUVRLJJBSA-N 470.981 7.001 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1 22274141 LYLUMUWFFUDRNQ-UHFFFAOYSA-N 487.419 5.407 0 40 JKAB Cc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 22715633 NMURMYUPGBPBBY-UHFFFAOYSA-N 479.049 5.097 0 40 JKAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccn23)cc1OC 22760758 QBOUVAJYYSKJTF-UHFFFAOYSA-N 484.339 5.329 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)c(C)c1 24226921 KGQDZRMEAVGRNQ-UHFFFAOYSA-N 457.603 5.602 0 40 JKAB CCCCCCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N\c1ccccc1 26688653 MQVAZIJOQDTGCC-QPLCGJKRSA-N 471.692 6.060 0 40 JKAB CN(c1ccc2sc(C(=O)NC3CCCCCCC3)cc2c1)S(=O)(=O)c1ccc(F)cc1 28209203 AXYCYUGYPWERON-UHFFFAOYSA-N 474.623 5.708 0 40 JKAB Cc1sc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)nc1-c1ccc(F)c(F)c1 29028832 SYBWTMLCVICNGH-UHFFFAOYSA-N 450.470 5.296 0 40 JKAB O=C(N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1)c1ccc(F)cc1Br 32936588 PRZHFVLQCFLMKZ-HXUWFJFHSA-N 456.290 5.248 0 40 JKAB CCc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)NCc2ccccc2)cc1 32984582 DXZVXHDBDMBJMH-UHFFFAOYSA-N 490.650 5.733 0 40 JKAB Cc1nc(-c2cccs2)c(CC(=O)NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)s1 32996021 SOSUIPYJFYSLSR-HXUWFJFHSA-N 457.624 6.152 0 40 JKAB CC1CCN(c2cc3c(cc2F)c(=O)c(-c2nc(-c4ccc(Br)cc4)no2)cn3C)CC1 33256005 AMIVMMZBEKBMJN-UHFFFAOYSA-N 497.368 5.393 0 40 JKAB Nc1c(Br)cc2oc(-c3ccc(I)cc3)nc2c1Br 33781510 UHYURVDYFCRNSK-UHFFFAOYSA-N 493.924 5.207 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)cc12 35153811 MMARMJHRPSANCC-OZOXKJRCSA-N 454.592 5.556 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2CC(=O)Nc1ccc(C)c(F)c1 35400118 WJTKVRJDRDWSCE-UHFFFAOYSA-N 488.950 5.448 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2c(C)noc2-c2ccccc2)cc1 35671395 PQVIZQAXWJNFGL-UHFFFAOYSA-N 466.493 6.278 0 40 JKAB Cc1nc(N2CCC(C)CC2)ncc1-c1cc(=O)[nH]c(Nc2ccc(Oc3ccccc3)cc2)n1 39383674 BVCSQDSAUYYPMA-UHFFFAOYSA-N 468.561 5.308 0 40 JKAB O=C(Cn1c(Cc2ccc(Cl)cc2)nc2ccccc21)Nc1cccc(Br)c1 40306221 PWFGVUUBXZVFKA-UHFFFAOYSA-N 454.755 5.682 0 40 JKAB Cc1ccc([C@@H](NC(=O)COc2ccc3ccccc3c2Br)c2ccccc2)cc1 44884453 BKJYZUILWDDGLW-SANMLTNESA-N 460.371 6.195 0 40 JKAB COc1ccc2oc(C)c(C(=O)Nc3c(C(=O)Nc4cccc(C)c4)oc4ccccc34)c2c1 46086787 SCARTIZXTVGPDQ-UHFFFAOYSA-N 454.482 6.309 0 40 JKAB CC(C)(C)C(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccccc1F 58047288 IPAYKSXYZGPETF-XMMPIXPASA-N 467.544 6.058 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN[C@H](C)c2ccc(Cl)cc2Cl)cc1 58135243 MFIKCRZRPMGFFG-OAHLLOKOSA-N 472.372 5.544 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1Cl 67689903 OVAFISPTFBPNHF-UHFFFAOYSA-N 489.981 5.038 0 40 JKAB Cc1cc(C)n(-c2nc3c(N4CCN(C(=O)c5ccccc5Cl)CC4)c(Cl)ccc3s2)n1 72230222 MKPFVZQQVGHMMY-UHFFFAOYSA-N 486.428 5.368 0 40 JKAB Cc1ccc(-c2csc(-c3nnn(-c4ccc(OCc5ccccc5)cc4)c3C)n2)c(C)c1 72333129 XOHMRNPNLISCOX-UHFFFAOYSA-N 452.583 6.562 0 40 JKAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1 85879771 CXIJAFUMCMCPCD-LAUBAEHRSA-N 460.405 5.240 0 40 JKAB biogenic O=C(CSc1nc2ccccc2c2nc(-c3cccs3)nn12)NC12CC3CC(CC(C3)C1)C2 89872974 RGOOXZQTXWYKFK-UHFFFAOYSA-N 475.643 5.183 0 40 JKAB CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4ccnc(Cl)c4cc3-c3ccccc3)cc2)CCC1 95938173 SLIMVSASMYYZML-UHFFFAOYSA-N 486.015 7.521 0 40 JKAB in-vitro Cc1ccccc1OCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 95946753 XXYWFZIJPIZLPD-TZMICXNESA-N 472.535 6.475 0 40 JKAB Cc1ccc(S[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2Sc2ccc(Cl)cc2)cc1 100913185 CDPVKSDHDTUNHU-RTWAWAEBSA-N 474.434 6.497 0 40 JKAB COc1ccc(C(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)C=C(c2ccc(Cl)cc2)N3)cc1 101013312 OBNXRSAYQLPPST-QFIPXVFZSA-N 492.366 5.902 0 40 JKAB O=C(Oc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@H]3CC[C@@H](c4ccccc4)C[C@@H]3C2=O)c1 101466469 CSIIJKOWRCATDR-WTNAPCKOSA-N 494.374 6.286 0 40 JKAB COC(=O)c1c(NC(=O)COC(=O)C23C[C@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)sc(C)c1C 101878925 YKFLPLFYVOHNQU-BXWMAURHSA-N 481.614 5.171 0 40 JKAB CCc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2 101947442 TXBLFQDEIQKDAQ-FXBPSFAMSA-N 496.632 6.840 0 40 JKAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)[C@H]1C[C@H]2CC[C@H]1C2 102261304 KABIDZPHCUMJDC-TWJWRFFLSA-N 473.447 5.410 0 40 JKAB CCc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1 102738948 PXSBOFFPANTTHJ-YTFSRNRJSA-N 467.352 5.607 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3Cl)CC(O)=C2[C@@H]1c1ccc(C)cc1 102794862 RAJOXFSEEQJOMT-WRONEBCDSA-N 471.000 7.609 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccc(Cl)c1Cl)CCC2)C(=O)NC(N)=O 103083698 XILBSXSZPKQLBC-DKXRRRNBSA-N 498.366 5.159 0 40 JKAB CC1(C)CC2=Nc3ccccc3N([C@@H]3OC(=O)c4ccccc43)[C@H](c3ccc(Cl)cc3)C2=C(O)C1 105800665 MOBVOCFDAKRCNA-KAYWLYCHSA-N 484.983 7.475 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)o1 106721085 SEQHVFAFPWWHTR-JMIUGGIZSA-N 488.348 6.497 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccc(OCc4ccc(F)cc4)c3)C2=O)o1 108984323 AAOQEPZYRFDVLL-CIAFOILYSA-N 467.474 5.021 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)cc(Br)c1OC 214521322 LVGNWPRSCRSMAJ-WOJGMQOQSA-N 462.365 5.401 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c2ccccc2O1 222621959 DBJOWLJIFRFBOS-XMMPIXPASA-N 492.641 5.917 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2Br)[C@H](C)C(=O)NC(C)(C)C)cc1 222771755 KCTIOKBFFJQZJF-MRXNPFEDSA-N 495.845 5.122 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 222773050 KLSUAUDGOATKAW-VWLOTQADSA-N 499.438 5.539 0 40 JKAB CC[C@@H](NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1)c1ccc(OC)c(C)c1 222776666 STYXIOWPLKSACE-JOCHJYFZSA-N 490.691 5.027 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222977401 JVWSEETZCMUMLO-GOSISDBHSA-N 477.476 6.381 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222981868 QCJUCRMIKOIGBF-MRXNPFEDSA-N 451.394 5.013 0 40 JKAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223030637 YNEZJNOSJJSVMR-SANMLTNESA-N 493.047 5.665 0 40 JKAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2 223064142 QHLNBPNPHVRMCO-VWLOTQADSA-N 484.662 5.020 0 40 JKAB O=C(N[C@H]1CC2(CCCCC2)Oc2ccccc21)/C(=C/c1cccs1)NC(=O)c1ccccc1 223281566 ZRUMDZIGYIGPNE-CVMULMBHSA-N 472.610 5.862 0 40 JKAB Fc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c(Br)c1 223364296 SUQNLLCMIFNYHL-FGZHOGPDSA-N 498.377 6.009 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n(-c2ccccc2)c1C 223405212 ZYXNCHKKDFDDRW-RRPNLBNLSA-N 452.627 5.970 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)ccc2C)c1 223427632 UCDJUVOJKIKQLE-QFIPXVFZSA-N 464.631 5.829 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223749243 OOKJSUMVIBZNBO-UIOOFZCWSA-N 469.614 5.129 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223787910 FYOQAHBZLRRWAO-SXOMAYOGSA-N 483.641 5.519 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)cc1 223826491 XGKYJDCMNZFJLF-CLJLJLNGSA-N 454.599 5.757 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c2ccccc2O1 223858838 ZNRRIKYQENMZGM-XMMPIXPASA-N 492.641 5.917 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1ccc(N2CCCc3ccccc32)nc1 223999124 IFWURLPEDCPOQE-UHFFFAOYSA-N 491.104 7.008 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 224021340 AWXWFCNUFFXLSF-RUZDIDTESA-N 483.439 5.702 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 224023906 IXBUQPMQKIOJJO-NDEPHWFRSA-N 488.697 5.703 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224032537 BXTCRQSHCXBECB-DQEYMECFSA-N 489.984 6.209 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224105666 VBESGTODCPRUCS-QFIPXVFZSA-N 497.639 5.099 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224114743 SOHRKTNDNFHLHC-HSZRJFAPSA-N 459.055 5.439 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4cccc(Cl)c4)c3)ccc2s1 224153248 QGACIHCFMIQGTE-UHFFFAOYSA-N 481.957 6.181 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccccc1C(C)(C)C 224169362 KIJVRXZTYIMTFL-UHFFFAOYSA-N 468.391 6.587 0 40 JKAB Fc1cc(Br)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)o1 224183556 GGNAPNRUMPMQGZ-XZOQPEGZSA-N 494.389 6.420 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc(C)c1C)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224224184 DDGDGXFJXCCARS-HHHXNRCGSA-N 486.656 5.545 0 40 JKAB Cc1cccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224257337 WDJBKQHSTWWYOA-SANMLTNESA-N 495.038 5.885 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224261079 FRGRKMMLVYKFDL-MHZLTWQESA-N 456.630 5.482 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224477037 OBCQHEIBMXVJAV-GOTSBHOMSA-N 475.957 5.870 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 224529907 XZVSOOMIMUEUSG-VWLOTQADSA-N 468.663 5.103 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 224738289 JOCRRBBIFXAFNV-AREMUKBSSA-N 495.088 5.738 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 224937176 ASICWNRTPCBGLC-KRWDZBQOSA-N 473.400 5.469 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1 225166679 FTXILENXILPGGI-NRFANRHFSA-N 454.586 5.159 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225244442 QQFZHMUFIDBTBQ-SSEXGKCCSA-N 482.668 5.935 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 225246054 UXAYGXMKMOKUDT-XMMPIXPASA-N 491.459 5.937 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225282205 GDXNFRHNXRJSGK-WJOKGBTCSA-N 496.695 6.325 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1 225332486 GGAYOQPEZJVYLV-LJAQVGFWSA-N 486.656 5.710 0 40 JKAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C 225367479 PJJOELTUUAQMJI-CLJLJLNGSA-N 460.647 6.018 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 225372096 OANYKFNCQRYLRZ-DHIUTWEWSA-N 472.629 5.549 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1F 225390642 ZXGDCUGKDSXYMS-NDEPHWFRSA-N 490.594 5.596 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1C(C)C 225526985 QAUGVNPPJWYCEO-JWQCQUIFSA-N 461.635 5.082 0 40 JKAB O=C(COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1)N1CCCCC1 225550450 ICHNZVXZWBXXRX-UHFFFAOYSA-N 454.998 5.572 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 225557910 GZJIEJKPUUMRNF-AUSIDOKSSA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225582690 OHBDNRXLQZGFMY-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)ccc21 225584936 BYVOGUFDZBDRGJ-UHFFFAOYSA-N 463.984 6.458 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 225625119 PABOIMOFZODXRV-KRWDZBQOSA-N 481.420 5.103 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)c(C)c1 225650697 AYBJMTIUKYGHNR-LJAQVGFWSA-N 486.656 5.411 0 40 JKAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)C2CCC(F)(F)CC2)C1)N1CCCCC1 257223772 DYUGAGNHJKNTPG-VWLOTQADSA-N 497.026 5.556 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1 257294151 QSTUJYNPQSMBEY-MUUNZHRXSA-N 495.978 5.461 0 40 JKAB O=C(CN1CC[C@]2(C1)CN(c1cccc(Cl)c1)C(=O)O2)Nc1ccccc1-c1ccccc1 257307330 SYFDWZRXUJAMTN-SANMLTNESA-N 461.949 5.047 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC[C@H]2c2ccnc(-c3ccccc3)n2)c1 257317505 VJZLRUPZTCZPQD-VWLOTQADSA-N 454.530 5.305 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccccc1 260830786 HTOIJFQRVRLWPG-HXUWFJFHSA-N 497.060 5.600 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1NC(=O)c1ccc(Cl)cc1 408554055 BIKRONKMCRHJCB-UHFFFAOYSA-N 480.973 5.945 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Br)c1OCC 408559795 WPLJLVJHWZWCIN-LJQANCHMSA-N 456.789 5.679 0 40 JKAB O=C(CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1)Nc1cccc(Cl)c1Cl 408563247 UXSYBQIWJIHLNW-UHFFFAOYSA-N 488.154 5.841 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)nn12 408576428 XYHVQTWSLJVJJS-UHFFFAOYSA-N 470.341 5.980 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)O)n[nH]1 408633210 XDGXBICTAGJBGU-ODLFYWEKSA-N 497.916 5.310 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1 408635558 DRTOONPYFGKKAD-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc(C)c3C)cc2)cc1 408643899 CQGHNOOJOUZIJN-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1 408646970 QROJRMBALDWYGF-UHFFFAOYSA-N 482.920 5.042 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(Oc2ccccc2)cc1 408675806 KQNDJROOFPVHJF-UHFFFAOYSA-N 488.565 5.606 0 40 JKAB CC(C)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 408682577 ZJWCRBYPNAOUDY-UHFFFAOYSA-N 495.453 6.547 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2cccc(C)c2C)c1 408695872 UKEYVQXJKLGYRD-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2ccc(C)c(Cl)c2)cc1 408698749 PCNDGAGYDUBUMV-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(C)c(Cl)c2)n1 408700082 YSJCSMIZSINEGP-UHFFFAOYSA-N 497.780 5.920 0 40 JKAB COc1ccc([C@@H]2NC(SCc3cccc(C)c3)=NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 408981080 YWVFNZLARYSRQC-SANMLTNESA-N 487.625 5.859 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)cc(I)c1O 409003790 UXFNCKKLQQOCDD-UHFFFAOYSA-N 482.343 5.042 0 40 JKAB CSc1cccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c1 409025459 VEOKMNRZIGSNHA-UHFFFAOYSA-N 461.008 5.204 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(Cl)c1OCc1cccc(C)c1 409068528 GVTOYBPVTBFNPK-SLDJAQPHSA-N 489.977 5.224 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4cccc5ccccc45)cc3)C2=O)c1 409094600 DNHREQFSWFARKO-WPWMEQJKSA-N 491.547 5.259 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(I)c1OCc1ccccc1 409110605 FJAKCVXOMRDXRP-UHFFFAOYSA-N 473.354 6.108 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 409125149 JHBYROJCRAMIOE-UHFFFAOYSA-N 491.440 5.952 0 40 JKAB CCCN1C(=O)S[C@H](Cc2ccc(OCc3ccc(Br)cc3)c(OC)c2)C1=O 409142425 CZGIKZOXGMDYBN-LJQANCHMSA-N 464.381 5.053 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2C)cc1 409150892 DSCHDVHXPNFOIW-OAHLLOKOSA-N 489.439 5.319 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409237871 JHKQPOLMLJDHNW-RGVLZGJSSA-N 487.314 5.817 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O 409365884 ZIBXQZSNSQIZMV-UCQKPKSFSA-N 465.958 6.201 0 40 JKAB Cc1cc2nc3s/c(=C\c4cc(Cl)c(OCc5ccccc5)c(Cl)c4)c(=O)n3c2cc1C 409391196 HXBVKVONTZRLSX-UUYOSTAYSA-N 481.404 5.960 0 40 JKAB CCCc1nc(CCc2cc(OC)ccc2OC)c(C(=O)O)cc1-c1ccc(Br)cc1 585265643 WDGAOTJYFVSDLK-UHFFFAOYSA-N 484.390 5.964 0 40 JKAB CC(=O)N[C@H]1C[C@@H](c2ccccc2)O[C@@H](c2ccc(-c3cccc(C(=O)O)c3)cc2OCC(C)C)C1 585265796 QHAZCLHYQYHNLT-MDZVADFISA-N 487.596 6.184 0 40 JKAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(-c3cccc(OC(C)C)c3)ccc21 643577122 GGETZRGJAKDSQJ-UHFFFAOYSA-N 478.677 6.439 0 40 JKAB Cc1onc(C(C)C)c1C(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643581917 DZBJAPBLOAULFU-SANMLTNESA-N 495.623 6.365 0 40 JKAB Cc1ccccc1-c1ccc(N2CCC[C@@H](C(=O)N3[C@H]4CC[C@H]3CC3(C4)[C@@H](C(C)C)C3(F)F)C2)nn1 1889005459 HHMVCNPTPFXYOC-FYBXHKAZSA-N 494.630 5.729 0 40 JKAB COc1ccc(-c2c(C)s/c(=N\C(=O)c3ccccc3)n2CCc2ccc(OC)c(OC)c2)cc1 667931 ZYQLKXMWOUWZHZ-ZIADKAODSA-N 488.609 5.535 0 40 JKAB CC[C@H](COC(=O)Nc1ccc(C)cc1)N1C(=O)CS[C@H]1c1ccc(Cl)cc1Cl 837054 OCSVIOFGWGIFOL-UZLBHIALSA-N 453.391 5.903 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2C2CCCCC2)cc1 876395 YBBVZLRVOINNNX-UHFFFAOYSA-N 450.608 5.671 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)Nc2ccccc2)cc1 884217 FBNNDLXLOFKBKU-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 885113 NPPHAEOEFQMGOK-UHFFFAOYSA-N 485.609 5.331 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1c2ccccc2CCc2ccccc21 905452 YHOQKQPKENHJIQ-UHFFFAOYSA-N 477.973 5.858 0 40 JKAB aggregator COc1ccc(CCNC(=O)CCSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)cc1 920487 BUPLGACGCJCYMO-UHFFFAOYSA-N 491.535 5.021 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2OCC)c(OCC)cc1NC(=O)c1cccc(F)c1 928832 KGYKFBMELQVLKF-UHFFFAOYSA-N 466.509 5.526 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2ccccc2Cl)N2CCOCC2)cc1 1236172 YXKWKRKWWRGNJU-QHCPKHFHSA-N 471.022 5.701 0 40 JKAB CC(=O)N1CCc2cc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)ccc21 1365667 APKVARIHXCVONJ-UHFFFAOYSA-N 453.567 5.490 0 40 JKAB CCOC(=O)CSc1nc2c(c(=O)n1CCc1ccccc1)[C@@](C)(CC)Cc1ccccc1-2 1407716 YMINLOOQAVKFHL-MHZLTWQESA-N 462.615 5.032 0 40 JKAB CCc1ccc(Oc2coc3cc(OCC(=O)Nc4c(C(C)C)cccc4C(C)C)ccc3c2=O)cc1 1913240 OVKGABKBCXBCQY-UHFFFAOYSA-N 499.607 7.412 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)O2)[C@@H](c2ccccc2)N2N=CNC2=N1 2061184 YOGLMBJJDCBIOO-PKTZIBPZSA-N 491.776 5.907 0 40 JKAB COc1cc(NC(=O)c2cc(-c3ccccc3)nc3c(C)cc(C)cc23)c(OC)cc1Br 2079788 GRXZTBAKRYOLOD-UHFFFAOYSA-N 491.385 6.551 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc(F)c3)sc2c1 2195932 NSFLDXRDWGQBKF-QHCPKHFHSA-N 470.525 6.415 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@@H]2c2cccc(OC)c2)cc1 2212159 OHWPGAIPCSWNDI-VWLOTQADSA-N 469.537 5.215 0 40 JKAB CC(C)Cc1nc2sc3c(SCc4ccccc4Cl)ncnc3c2c2c1COC(C)(C)C2 2225797 DFLMYZJBZYRDNM-UHFFFAOYSA-N 484.090 7.235 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 2228728 DCDONOAJDKVOAD-RDJZCZTQSA-N 489.712 6.756 0 40 JKAB COc1ccccc1NC(=O)CSc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CCCC3 2232088 NCXCFFOLSFKFRA-UHFFFAOYSA-N 479.631 5.112 0 40 JKAB CCCCCC(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(C(=O)c2ccc(OC)cc2)c2ccccc21 2291346 RSLDRFHLOCITCM-DWACAAAGSA-N 470.613 6.789 0 40 JKAB COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 2328147 MORKDKPXTKDRDN-UHFFFAOYSA-N 487.968 6.437 0 40 JKAB Clc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2cccc(Cl)c2)cc1 2338256 CLMDHSJKDJFJLP-UHFFFAOYSA-N 481.235 7.840 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2343596 TZXXOCXRPUGSEG-LJQANCHMSA-N 452.919 5.278 0 40 JKAB Cc1cc(C)cc(-n2c(N)c(C(=O)N[C@@H](C)CCc3ccccc3)c3nc4ccccc4nc32)c1 2426095 VMYNTVURGFNPIV-FQEVSTJZSA-N 463.585 5.524 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2ccc(Cl)cc2)cc1 2444093 FFHZEVBBOUKDFX-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB Cc1ccc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 2589935 XTXAUBLKCUPZTC-UHFFFAOYSA-N 473.385 6.098 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4OC)n2)Cc2cccc(C)c2O3)cc1 2713420 FKMXZDLJFHGZAH-UHFFFAOYSA-N 499.592 5.897 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccccc1OC)N(C(=S)Nc1ccc(Cl)cc1)CC2 2718090 PFBWTNVDFRFHJK-NRFANRHFSA-N 499.032 5.741 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)sc2c1CCCC2 2745605 OZYXQPRJPQEAJG-UHFFFAOYSA-N 470.594 6.498 0 40 JKAB O=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1 2759876 DKQCRKODTOGKEL-UHFFFAOYSA-N 461.315 5.293 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)ccc1OC(=O)c1ccccc1Cl 2818514 XAOUTACXRSXPOQ-STZFKDTASA-N 461.901 5.611 0 40 JKAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2ccc(NC(=O)c3ccc4c5c(cccc35)CC4)cc2)C1 2998791 YQFJBIHHCWYFEL-JHOBJCJYSA-N 452.598 6.232 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1SCc1ccc(Cl)cc1Cl 3047302 DXWRDUXCZDEKFL-UHFFFAOYSA-N 478.344 7.498 0 40 JKAB c1ccc(SC(Sc2ccccc2)=C(Sc2ccccc2)Sc2ccccc2)cc1 3067619 NNUXIHVLCQSMHL-UHFFFAOYSA-N 460.714 9.282 0 40 JKAB biogenic Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 3270166 HXJNYUOCFLRMGU-UHFFFAOYSA-N 473.234 5.771 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncnc3sccc23)sc2c1CC[C@H](C)C2 3296744 QKALVXRFMRMKQZ-RYUDHWBXSA-N 461.634 5.174 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1 3299579 IZFCJVXZRWHSER-UHFFFAOYSA-N 489.391 5.209 0 40 JKAB aggregator COc1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)n2-c2ccccc2C(C)C)cc1 3341666 HEPXTAWJJSBLBO-UHFFFAOYSA-N 482.609 6.523 0 40 JKAB COCc1c(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)oc2ccccc12 3432302 XWXNQBMSFQPRIB-UHFFFAOYSA-N 481.508 5.227 0 40 JKAB CC(C)CCCCCCn1c(SCc2cnc(-c3ccccc3)s2)nc2ccccc2c1=O 3451258 JVDUUXIQGSSBAI-UHFFFAOYSA-N 477.699 7.419 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C(C)C)C(C)C)nnc23)cc1 3565238 CMTFADPSLAZJDC-LJQANCHMSA-N 491.661 5.284 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 4124999 MQXXHBQPYQRDSV-UHFFFAOYSA-N 490.032 5.029 0 40 JKAB CCN(CC)c1ccc2cc(-c3nc(-c4ccc(Br)cc4)cs3)c(=N)oc2c1 4397580 PFPCMUHSZYKOSG-UHFFFAOYSA-N 454.393 6.311 0 40 JKAB CCCC[C@H](CC)CC[C@@H](CC(C)C)NC(=S)N[C@@H](CC[C@H](CC)CCCC)CC(C)C 4691819 SMPNDAVDFRAELB-PUHABZHSSA-N 468.880 9.273 0 40 JKAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)c1ccc(F)cc1 6143029 BARKHGYUECRPCL-NSHDSACASA-N 473.378 5.486 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccccc3Cl)c2c1 6844268 CGAWNKAKXZGDDO-UHFFFAOYSA-N 451.954 6.383 0 40 JKAB Cc1cccc(N2C(=O)CS[C@]23C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc23)c1 8595058 MYZVROOJSXSYTK-XMMPIXPASA-N 468.500 5.493 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCCCC3)cc21 8596830 LWRPDJOYOCQWAC-UHFFFAOYSA-N 477.001 5.417 0 40 JKAB COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccc(Cl)cc3)C2)cc1OC 8766910 HEDQWURAKDRQKU-QFIPXVFZSA-N 470.978 5.206 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)c(OC)c1 8810557 LSPFFUPYLLCVST-UHFFFAOYSA-N 499.347 5.203 0 40 JKAB COc1cccc2c1O[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)N1N=C(c3ccccc3)C[C@H]21 8817140 BWXAQUCAVYHIDG-POURPWNDSA-N 496.994 7.170 0 40 JKAB COc1cc(C(=O)N[C@H](C)c2nc3ccccc3n2Cc2cc(C)ccc2C)cc(OC)c1OC 8828228 RIVYAVORYDXDHR-LJQANCHMSA-N 473.573 5.218 0 40 JKAB COc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)ccc1NC(=O)c1cccs1 8831386 DMXOEVAZBULLLP-IZZDOVSWSA-N 471.991 5.189 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3ccccc3I)sc2c1 8903129 DYKHHNGXXRDZGA-UHFFFAOYSA-N 480.327 5.110 0 40 JKAB COc1ccc(NCc2cc3ccc(C)cc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1OC 9319956 ITRKRTVGXZBUKN-UHFFFAOYSA-N 491.975 5.231 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nccn2-c2cccc(F)c2)cc1 9349364 VMYJSKSDNPMTOY-UHFFFAOYSA-N 476.533 5.003 0 40 JKAB COc1ccc([C@@H](NC(=O)CSc2nnc(C)n2C2CCCCC2)c2ccccc2)cc1 9365993 WETSCKDPMJHNQI-DEOSSOPVSA-N 450.608 5.098 0 40 JKAB C[C@H](c1nnc(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 9377660 RTSRFZPGNOCXIP-WXTAPIANSA-N 499.615 6.227 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCC)cc1OC 9409251 JERNXVNWXIOHGX-AREMUKBSSA-N 463.578 5.705 0 40 JKAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)nc12 9427448 BNTJRNBKGVOGQX-AWEZNQCLSA-N 464.012 5.074 0 40 JKAB Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@@H]1[C@@H](S2)[C@H]2CC[C@@H]1C2 9431859 HEFWBRVSCFCCMX-WFYAKITOSA-N 497.085 6.163 0 40 JKAB COc1ccc(C2=NN(C(C)=O)[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1OC 9434102 BAZHXQXGHKBNOL-VWLOTQADSA-N 466.541 5.254 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3SC)n2CC(C)C)cc1 9440821 ZRWCUZPBOGWYTE-UHFFFAOYSA-N 470.664 5.528 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(OCc2ccccc2)cc1)N(c1cc(C)on1)C3=O 9452123 LCCHRBGFOSNTRI-AREMUKBSSA-N 478.504 5.727 0 40 JKAB COc1ccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)C(=O)c4cccc(Cl)c4)nnc23)cc1 9495999 LFNSSTDJXMLWIO-HNNXBMFYSA-N 490.972 5.059 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2cccc(F)c2)cc1OC 9599151 ZFIQWTCMXMOFFS-UHFFFAOYSA-N 455.555 5.076 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)c1C 9602615 DWZHODAPXZXIRK-IBVKSMDESA-N 492.597 5.114 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(O)c2)n2nc(-c3ccc(Cl)cc3Cl)nc2N1 9637975 FUPQMIRIAXBMFY-QFIPXVFZSA-N 492.366 5.885 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)cc1OC 9752436 WZRHCKLZRLURRD-UHFFFAOYSA-N 479.558 5.006 0 40 JKAB COc1cccc(-c2nc(CC(=O)NCc3ccc(-c4ccc(Cl)cc4)o3)cs2)c1OC 9818157 NFEXETREIYIZQG-UHFFFAOYSA-N 468.962 5.600 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccc(F)c(F)c3F)n(Cc3ccccc3)c(=O)c2c1C 9963717 XRRGMZWOKSIKPU-UHFFFAOYSA-N 489.544 5.271 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2cc(-c3cc(C)sc3C)nc3onc(C)c23)cc1Cl 9980359 KNJGHINASMGPQW-UHFFFAOYSA-N 454.939 5.741 0 40 JKAB C[C@H]1C[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1C(=O)C1CC1 10153272 RPELARFIRQCARX-AVRWGWEMSA-N 481.017 5.812 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1 10219095 QJOJZPQNLKFMML-UHFFFAOYSA-N 453.951 5.076 0 40 JKAB CCOc1ccc2nc(Nc3nc(SCc4ccc(Cl)cc4)cc(=O)[nH]3)nc(C)c2c1 10325247 BCLGYMSPFCZPBT-UHFFFAOYSA-N 453.955 5.110 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)C)cc3)cc2)cc1 10366821 CSSXNCNICMGLMJ-UHFFFAOYSA-N 452.576 5.191 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1 12312305 QTBMIVFDAZLEKS-QNWAOAGUSA-N 491.937 6.798 0 40 JKAB COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 12380074 JEVRMEYXWUTABV-FKYXBBJVSA-N 475.544 5.321 0 40 JKAB O=C(CSc1ncnc2c(-c3ccc(F)cc3)nsc12)N(c1ccccc1)c1ccccc1 12474416 IGZSJUDGYCWCIW-UHFFFAOYSA-N 472.570 6.349 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)C12CC3CC(CC(C3)C1)C2 12523911 NHSNZBYWRSRXIS-UHFFFAOYSA-N 478.536 5.661 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 12559135 PADOVPMRAHXREZ-IGKIAQTJSA-N 466.560 5.435 0 40 JKAB COc1cccc(NC(=O)[C@H](OC(=O)COc2ccc(OCc3ccccc3)cc2)c2ccccc2)c1 12566640 YLHDEZNZDPWSSW-GDLZYMKVSA-N 497.547 5.576 0 40 JKAB O=C(N[C@H](CSCc1ccccc1)C(=O)OCc1coc(-c2ccccc2)n1)c1ccccc1 12630103 JHUCDBQHECJUJD-XMMPIXPASA-N 472.566 5.117 0 40 JKAB Cc1nc2c(cc(OCC(=O)N(Cc3ccccc3)Cc3ccccc3)c3ccsc32)s1 12639483 RELHSZQLIDDADV-UHFFFAOYSA-N 458.608 6.427 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(F)cccc3F)n2CCc2ccccc2)cc1 12746455 XMKNMISFTGXFIF-UHFFFAOYSA-N 480.540 5.205 0 40 JKAB C[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C 12869004 WCGUUGGRBIKTOS-WOEFGGQMSA-N 456.711 7.090 0 40 JKAB biogenic COc1ccc(C(=O)N2CCC[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)C2)c2ccccc12 12896927 CKAXWTKKOLISTQ-GOSISDBHSA-N 470.491 5.036 0 40 JKAB COc1ccc(-c2nc(Cn3cnc4scc(-c5ccc(C)c(C)c5)c4c3=O)cs2)c(OC)c1 13018450 PURVIFUITCJDAN-UHFFFAOYSA-N 489.622 5.931 0 40 JKAB COc1cccc(N2CCN(c3nc(-c4ccccn4)nc4scc(-c5ccccc5)c34)CC2)c1 13038200 QUEODVYABZNLLH-UHFFFAOYSA-N 479.609 5.756 0 40 JKAB O=c1c2ccccc2n2c(=S)n(CN3CCC[C@H]3c3cccs3)nc2n1-c1ccccc1 13070090 ZCKPCAWTNIUGTN-FQEVSTJZSA-N 459.600 5.025 0 40 JKAB Cc1ccc(-c2nnc(S[C@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)o2)cc1C 13096562 DSQLDTVMCNYROD-IBGZPJMESA-N 455.967 5.320 0 40 JKAB O=C(c1cc(Cl)ccn1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 13108611 UPLALDOKHASHTB-INIZCTEOSA-N 478.799 5.447 0 40 JKAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)nc3ccccc32)cc1 13367099 CJTQWVWNQDJRBR-IBGZPJMESA-N 475.976 5.606 0 40 JKAB CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13501164 BXFSMEWQPZDQFU-AREMUKBSSA-N 488.611 5.296 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)Nc4nc5c(s4)CCCC5)n12)CCCC3 13502531 IMZMONHTYSIUTK-UHFFFAOYSA-N 498.703 5.407 0 40 JKAB O=c1c2cc(Br)ccc2nc(/C=C/c2cccc(Br)c2)n1-c1ccccc1 13564284 DSOMTECOZSRJNX-FMIVXFBMSA-N 482.175 6.081 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1OC 13616502 ORPYWXMSKAQZED-BWKNWUBXSA-N 479.374 6.017 0 40 JKAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1 13628875 BLRGOPGSTYOXFK-UHFFFAOYSA-N 489.641 6.150 0 40 JKAB COc1ccc(OC)c(-c2c([C@H]3c4ccccc4C(=O)N3C[C@@H]3CCCO3)c3ccccc3n2C)c1 13942440 MKDQITUWXZFMDM-AFJIDDCJSA-N 482.580 5.587 0 40 JKAB CCN(CC)CC(=O)N1N=C(c2ccccc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 14092634 OTQSTMSWQWIBTM-NDEPHWFRSA-N 477.612 5.559 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c(C)c1 14225011 LDSWSACRWRRCLI-UHFFFAOYSA-N 499.441 5.520 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)c3)nc2c1 14272227 ZXVGLTZJBZZABF-UHFFFAOYSA-N 469.368 7.160 0 40 JKAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 14274037 UZMOEBZLLBEFBR-UHFFFAOYSA-N 499.423 6.311 0 40 JKAB CC(C)OC(=O)C[C@H](NC(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1)c1ccccc1Cl 14701778 PGPMSHORPYPHMH-QFIPXVFZSA-N 487.383 5.016 0 40 JKAB COc1ccccc1-c1nnc(SCCCn2c(=O)[nH]c3ccccc32)n1-c1ccc(Cl)cc1 15276291 COSKFFWTSRUGOI-UHFFFAOYSA-N 492.004 5.422 0 40 JKAB COc1ccc(NC(=O)N[C@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)c(OC)c1 15778758 OQVQIGBOFDJMED-OAQYLSRUSA-N 464.909 5.318 0 40 JKAB O=C(c1ccc(OCCN2CCCCC2)cc1)[C@H]1c2ccc(O)cc2S[C@@H]1c1ccc(O)cc1 15919388 IKZMTNSYXDOFJH-IXCJQBJRSA-N 475.610 5.776 0 40 JKAB in-vivo CC[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC)c(I)c2)N3)C1 15945447 KFFKAGRGWWJOLS-DYZYQPBXSA-N 468.360 5.305 0 40 JKAB Cc1c(Cl)cccc1-c1ccc(/C=C/C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)o1 16250044 CGJLPCXWDHWJJY-ACCUITESSA-N 455.901 6.764 0 40 JKAB CC(=O)Nc1cccc(-c2ccc(S(=O)(=O)c3ccc(-c4cccc(NC(C)=O)c4)cc3)cc2)c1 16321560 FLHMIXOUDWEHJH-UHFFFAOYSA-N 484.577 5.770 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 16955719 RLXPARQICZHROT-UHFFFAOYSA-N 478.883 5.846 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1OCC 17315553 CIDOODDNPZIRTM-UHFFFAOYSA-N 498.576 5.017 0 40 JKAB Cc1nnc(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)n1Cc1ccccc1 17664658 JMLXBJOOJSROTP-QHCPKHFHSA-N 472.639 5.607 0 40 JKAB O=c1[nH]c2cc(Cl)ccc2c(-c2ccccc2)c1Sc1nc(O)cc(-c2ccccc2)n1 17721263 DNADJOSRKARMAV-UHFFFAOYSA-N 457.942 6.162 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1cccc(Cl)c1Cl 19856585 UYZOMXCYHQYMIY-UHFFFAOYSA-N 481.426 5.549 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(C)cc2C)cc1 19856741 ADBIHJGWMRFENF-UHFFFAOYSA-N 464.631 5.878 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(F)c(C(F)(F)F)c1 20023757 CKRHDFCULKTZEZ-UHFFFAOYSA-N 472.504 5.027 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 20448480 NAHZHZRGRIHERC-KRWDZBQOSA-N 454.979 5.349 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 20490834 ALQWDMBEPRYOOZ-IZZNHLLZSA-N 496.636 5.790 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)Nc4ccc(CN5CCOCC5)cc4)c(C)c3cc2c1C 20624101 UBZIPKPZSJLVDZ-UHFFFAOYSA-N 488.584 5.176 0 40 JKAB O=C1C[C@H](c2cccc(Cl)c2)Cc2nc3nc(SCc4ccc(Br)cc4)nn3cc21 20796349 LWOPDJDHRPCOTD-OAHLLOKOSA-N 499.821 5.745 0 40 JKAB Cc1ccc(Cl)cc1-n1nnc(-c2nsc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)c1C 20848727 ZBVDJTTZUMXLDJ-UHFFFAOYSA-N 466.998 5.606 0 40 JKAB CCCC(=O)Nc1ccc2nc(SCc3cc(=O)n4c5c(sc4n3)CCCC5)sc2c1 20984427 CKPUOVMIOIRINK-UHFFFAOYSA-N 470.645 5.275 0 40 JKAB CC1=CC(C)(C)N2C(=O)[C@]3(S[C@H](C)C(=O)N3c3ccc(Oc4ccccc4)cc3)c3cc(C)cc1c32 21266988 QYOQYMDXNZXUMJ-PRAQEBQASA-N 496.632 6.651 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc3ccccc23)CC1 21577592 LEUQQXCMIIYURU-UHFFFAOYSA-N 495.048 5.069 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2cc(C)ccc2C(C)C)CC1 21578342 YEHMQBYUSWPENI-UHFFFAOYSA-N 472.029 5.238 0 40 JKAB S=c1[nH]nc(-c2ccccc2)n1NCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12 22110036 GSKMCJMUCATYNP-UHFFFAOYSA-N 473.001 6.737 0 40 JKAB C[C@@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 22429880 BMLOYMFKTJIING-OAHLLOKOSA-N 481.376 5.205 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1cccc(Br)c1 22531471 MDADXVYQGZCXRN-UHFFFAOYSA-N 451.320 6.135 0 40 JKAB O=C(C[C@@H]1CCCCN1S(=O)(=O)c1cccs1)NCCC(c1ccccc1)c1ccccc1 22732389 GGQOPFFAAIGPJV-QHCPKHFHSA-N 482.671 5.020 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2-c2c[nH]c3ccccc23)cc1 24012974 SDPUOJYQPPMAQD-UHFFFAOYSA-N 497.624 6.108 0 40 JKAB O=C1CSCN1CC(=O)N(c1nc2ccccc2s1)c1cc(C(F)(F)F)ccc1Cl 24018736 CQLLQJDMYIZWDX-UHFFFAOYSA-N 471.913 5.166 0 40 JKAB Cc1cc(F)ccc1NC(=O)Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 24926800 XILDFONIFHJTAU-UHFFFAOYSA-N 467.349 5.423 0 40 JKAB O=C(Cc1csc(-c2ccco2)n1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 25924320 AGIPBYFJRFSCLQ-UHFFFAOYSA-N 454.555 5.174 0 40 JKAB O=C(NCc1ccccn1)c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)ccc1Cl 28200035 MYUWXOUPRUPXHW-UHFFFAOYSA-N 492.000 5.061 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNc1ccc(Cl)cc1 28296680 SFTYAJPMTKJZSL-HHHXNRCGSA-N 481.039 7.719 0 40 JKAB CC(=O)c1cccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Br)c1 28403844 MDOHEYOMUSAKSZ-UHFFFAOYSA-N 456.365 5.295 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccccc1Cl 32115271 KUPRWPHCRKSXRR-UHFFFAOYSA-N 478.307 6.207 0 40 JKAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)C2=O 32636517 FCZCQJVCVLAHNP-UHFFFAOYSA-N 474.816 5.502 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 33665214 YDENCBJWXQQMNG-OAQYLSRUSA-N 457.349 5.069 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 33716504 WRLCEOHDFVHUFH-DYESRHJHSA-N 452.624 5.126 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)c3)nc2c1 34857911 QPWWJLKIZOIHEE-UHFFFAOYSA-N 495.604 7.115 0 40 JKAB O=C1N=C(Nc2ccc3ccccc3c2)S/C1=C\c1ccc(-c2c(Cl)cccc2Cl)o1 35038656 SGAUADSCVBRQCF-BKUYFWCQSA-N 465.361 7.489 0 40 JKAB FC(F)C(F)(F)Oc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1 35606487 IPHREKMELAJGAR-UHFFFAOYSA-N 460.387 5.148 0 40 JKAB CCOc1cc(CN(C(=O)c2ccc(Br)cc2F)C2CC2)ccc1OC(F)F 36394190 IWJVLHIYTBDTIH-UHFFFAOYSA-N 458.274 5.393 0 40 JKAB O=C(Nc1ccc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc1)c1ccccc1 36831629 XKVJMJYAWAAVEP-UHFFFAOYSA-N 477.567 5.054 0 40 JKAB O=C1/C(=C/Nc2ccc(SC(F)F)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 38178397 FNWBIYAPOGRWAQ-UDWIEESQSA-N 480.492 5.366 0 40 JKAB S=C(Nc1ccccc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 39404539 SYYDJKMBCPYRHT-MHCOWZRKSA-N 492.475 7.987 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 44843468 SQEYJHBJFWAVTK-UHFFFAOYSA-N 478.957 6.185 0 40 JKAB Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)c3ccc4c(c3)NC(=O)[C@H](C)S4)cc2Cl)n1 48311453 HYAXHFWERUEVNU-GJZGRUSLSA-N 498.008 5.038 0 40 JKAB O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 57333658 ZWVFRVKLTPFARI-UHFFFAOYSA-N 464.308 6.387 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1 59477618 ZSYMHYNSELBEDB-OBGWFSINSA-N 456.501 7.560 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1 59477619 OGRIFWREZNFRTK-SAPNQHFASA-N 456.501 7.560 0 40 JKAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)OC2 62001576 DMLAGDCXJAOFCX-YIXHJXPBSA-N 479.451 5.186 0 40 JKAB biogenic CCOc1ccccc1N1CCN(Cn2nc(-c3cccnc3)n([C@@H]3CCCC[C@@H]3C)c2=S)CC1 62556302 MLIPDVPDLXZUHZ-JTHBVZDNSA-N 492.693 5.406 0 40 JKAB c1ccc(-c2cnc(CNc3nc(CN4CCOCC4)nc4scc(-c5cccs5)c34)[nH]2)cc1 62577323 CVHUIUOWLXAASJ-UHFFFAOYSA-N 488.642 5.254 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1ccc(C(F)(F)F)cc1 67216654 LFAALEYZWVJOOO-UHFFFAOYSA-N 495.935 5.850 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O 67217400 FYQCMKPZWQNKRN-UHFFFAOYSA-N 493.507 5.644 0 40 JKAB Cc1ccc(-n2cc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c3ccccc3c2=O)cc1C 96324353 ZJGKJIUCNFBNNT-UHFFFAOYSA-N 461.443 6.343 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1 102653950 FIMDTVCAEJFFQU-SXSPYAJSSA-N 488.971 5.674 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 102958156 OAWGIORAXWUGLV-DEXNDLTESA-N 467.418 5.349 0 40 JKAB O=C(O)[C@@H]1[C@H](C(=O)Nc2ccc(Cl)cc2)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 104241697 AUEIDCNWVWJAST-NENOFTIXSA-N 498.404 5.441 0 40 JKAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1 104371131 WQUQJNIXCGHPFD-PXLXIMEGSA-N 480.973 5.150 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c1ccc(F)cc1 107834494 YAVZUDCEYQSWFJ-UHFFFAOYSA-N 478.545 5.130 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)o1 110214514 FUYLBNOCLYHIAQ-UHFFFAOYSA-N 487.006 5.773 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3C)cc2)c1 216261312 SZEJPIKZJMSVSX-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB CCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 222517669 YZXPBAIZFSHRDB-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223031150 NCVXVRZHSDIFNS-NDEPHWFRSA-N 490.669 5.645 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 223097857 JOKODACJFXMDQG-QGZVFWFLSA-N 465.034 5.087 0 40 JKAB CC(C)(Cc1ccccc1)NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 223178971 HQDWOVIVOMGFDE-UHFFFAOYSA-N 491.440 5.326 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C[C@@H]1CCCO1 223321748 QIPDEAPSEUTTGI-SSKFGXFMSA-N 472.035 5.631 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 223373182 MHJRZOOQESUYBM-RBJSKKJNSA-N 488.697 5.950 0 40 JKAB CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223429156 CWSXKTLSVUQNBX-AREMUKBSSA-N 483.439 6.078 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1C(=O)N1CCC(C)CC1 223458430 GJFVWJFQQGQGRQ-FQEVSTJZSA-N 474.692 5.245 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)(C)C 223672201 DCFSRVXEAIOEFY-QHCPKHFHSA-N 468.638 5.094 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 223766078 ZLVHXIIPVJJSFR-DEOSSOPVSA-N 492.685 6.337 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1cc(C)cc(C)c1 224194491 PMMCHLZPXHPKKN-UHFFFAOYSA-N 463.883 6.816 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccc(Cl)c(C)c1 224206709 FGSBTMMNQKBEFG-UHFFFAOYSA-N 487.983 7.067 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 224216147 JWWWJBOKVBSKBW-BJKOFHAPSA-N 455.539 5.525 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 224313869 VLIXBUPLYYQYSJ-QHCPKHFHSA-N 491.459 5.855 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)c2)cc1 224317213 HWJZMKRGZSDMST-UHFFFAOYSA-N 484.990 5.220 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1 224319300 MSDWTNRDZMAOJH-MUUNZHRXSA-N 490.619 5.494 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 224321885 KJSCSPFJCBNDMZ-HHHXNRCGSA-N 460.593 5.151 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Br)c2)cc1 224408002 QLFSXTZMAKBUOD-XZOQPEGZSA-N 493.405 5.951 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 224450974 OWHGPTNTVPULJL-JOCHJYFZSA-N 477.432 5.547 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccccn2)N1c1ccc(Br)cc1 224484890 OFZIVJDIJQXLIY-VXKWHMMOSA-N 476.403 5.207 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 224496004 UFLAKZPFJOLTIB-VWLOTQADSA-N 483.439 5.702 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccccc1OC 224581858 IIOIRMRRRPVAQN-UHFFFAOYSA-N 485.605 7.076 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)cc(C)c1 224612903 ZYDAXZLDHPILOG-NDEPHWFRSA-N 472.629 5.021 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 224672194 LIFJMWPUQMRPPF-OAHLLOKOSA-N 471.425 5.308 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(C)s3)cc2)cc1 224692785 OLGSTQIZKIQPQV-LOSJGSFVSA-N 457.624 6.729 0 40 JKAB CCc1ccc(N(Cc2ccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)cc2)S(C)(=O)=O)cc1 224749709 ZBKFKJBKAAPWBL-UHFFFAOYSA-N 499.636 5.453 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224774116 PKDWDOQNRIPVLB-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224790250 YFKSHKROBYZGFH-MUUNZHRXSA-N 484.640 5.381 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 224928877 CRGFCWHSJLRGQL-ITYLOYPMSA-N 484.577 5.990 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 225280382 BYLYINDLADDLHL-QZTJIDSGSA-N 479.448 5.828 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 225313968 QPCFYUVYMBRASD-GDLZYMKVSA-N 470.657 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 225343299 QIEVXHHCQJCOQM-ROUUACIJSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 225496404 YGFXUBWTQWMCMC-MBSDFSHPSA-N 479.061 5.743 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 225548026 VEFJZYYQTPAKSD-GIGWZHCTSA-N 470.657 6.239 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225578263 JKUOUFXDOAJVCY-UHFFFAOYSA-N 469.025 6.622 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C2CCCC2)c1)Nc1ccc(F)cc1 225602367 ADYUSYPDZDKSOJ-JWQCQUIFSA-N 477.609 5.139 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225633321 BUUKLHGPKOGLJX-INIZCTEOSA-N 483.461 5.177 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225700925 IGOSYTJRBCMEGS-NRFANRHFSA-N 451.007 5.044 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC[C@H](Cc3cccc4ccncc34)CC2)c1 257328839 XHHYCIBVHVWUPG-QFIPXVFZSA-N 469.585 5.904 0 40 JKAB CC(=O)O[C@@]12CC=C3[C@H](CC[C@]4(C)[C@H]3CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC[C@@H](O)C2 257348033 AUEDSGKDLXAPEH-PEFUEBQISA-N 456.711 7.096 0 40 JKAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl 408562998 SSGIIPCOIPBDCH-UHFFFAOYSA-N 491.396 5.071 0 40 JKAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 408573951 GCJPZXABGKKHBW-HHHXNRCGSA-N 487.625 5.241 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)c(C)c1 408589293 GVQLFYITPSXMNE-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1C(=O)NCC(C)C 408589449 FQYXBPDZHKLLNV-UHFFFAOYSA-N 454.617 5.333 0 40 JKAB Cc1ccc(CN(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408602607 AEIPRSIVNHRBEP-UHFFFAOYSA-N 463.043 5.068 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)C2CCCCC2)c(C)c1 408607343 KAOKEXFUWNLVOT-HSZRJFAPSA-N 470.679 5.073 0 40 JKAB O=C(O)/C(=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1)Sc1nc2ccccc2[nH]1 408633613 KVLVFQZOOLPPHL-NHDPSOOVSA-N 471.365 6.667 0 40 JKAB O=C(O)/C(=C/c1cn(Cc2cccc3ccccc23)c2ccccc12)Sc1nc2ccccc2o1 408634591 SBJHACOAUCHQAG-YUMHPJSZSA-N 476.557 7.202 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408678661 ULLKVDPFFSXZLD-UHFFFAOYSA-N 486.877 6.499 0 40 JKAB CC(C)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)NCc3ccccc3)cc2s1 408749661 RXHWZQYEJOTTHG-UHFFFAOYSA-N 475.639 6.227 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@H](C)Oc2ccc(Cl)cc2Cl)o1)c1ccccc1 409005117 DKDYKMKPIMFITF-STQMWFEESA-N 452.363 5.486 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F 409059299 VZXPKCUTVJTKBS-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 409072480 VPVIJGQBYQRRTA-PCQWDSEFSA-N 489.380 5.594 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)cc1 409106018 KLCITGIOIGITDB-UHFFFAOYSA-N 463.006 5.805 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1 409114472 HPPMAONRDLCKDK-UHFFFAOYSA-N 495.000 5.726 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1CCCc1ccccc1 409129568 HDKCBLPWHRDUBT-YZSQISJMSA-N 470.569 6.498 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409146835 LLZQOGODGJXLML-HSZRJFAPSA-N 479.650 5.081 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/C=C/c3ccccc3)C2=O)ccc1Cl 409162337 CZYXBJVVSGPGCQ-WDECGGBJSA-N 498.988 5.528 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c(C)c1 409177854 JQGIFNNUIRPVHK-UHFFFAOYSA-N 488.959 5.323 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C2=O)cc1 409180058 WBCLVYVPBRKQSI-MOSHPQCFSA-N 499.013 6.322 0 40 JKAB O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)o2)cc1Cl 409209449 BPYJPVIPIGPSQV-MOSHPQCFSA-N 453.903 5.577 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccccc4)c(Cl)c3)C2=O)c1 409234927 AUTZDSHZTNPWDU-LPYMAVHISA-N 467.352 5.974 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2cc(Cl)ccc2C)cc1 409324351 SDWGFDQJALLLET-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1cc2cc(Cl)ccc2o1 409339671 KJNHVSDNRIKYDC-UHFFFAOYSA-N 454.983 6.219 0 40 JKAB CCCOc1c(Br)cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OCC 409355194 JPIUCGOOFFEIFJ-QGOAFFKASA-N 462.365 5.878 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc1-c1cc2cc(Br)ccc2o1 409355412 BVWZBBVDTUOSAJ-UHFFFAOYSA-N 493.224 6.529 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)Nc1ccccc1 409383763 FSZOCGOJZSWVMX-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1Cl 409410708 OQJGSPBRPCDZIY-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB O=C(c1cccc(Cl)c1)n1nc(Nc2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1 575442829 FCSRKHNFBGPOQW-UHFFFAOYSA-N 457.748 7.019 0 40 JKAB O=C(CCc1ccc(Cl)cc1)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643570717 PJLORLJFYAULQY-UHFFFAOYSA-N 470.009 5.230 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCc3ccccc3)ccc21 643573583 RRNPLHBNWXKVMJ-UHFFFAOYSA-N 463.666 5.434 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2Cl)CO[C@H]1c1ccc(OCCN2CCOCC2)cc1 643587604 HBEZLPUJZZYWRT-RJWMVNQGSA-N 478.460 6.222 0 40 JKAB Cc1c(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)[nH]c2ccc(F)cc12 2037845988 JPCRKPHMDZUGDL-QGZVFWFLSA-N 451.929 5.867 0 40 JKAB Cc1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Br)cc2)N3)n1 681692 UNNYXDQNZCQLED-GDBMZVCRSA-N 480.288 5.262 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)c4ccc(C)cc4)c3)n2C)cc1 694068 DENWFJSKWHZQMO-UHFFFAOYSA-N 485.613 5.336 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cccc(I)c1 725376 ADEBVKMUUQUTPP-UHFFFAOYSA-N 458.230 5.491 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 827097 CWVBLRJRFOSPER-UHFFFAOYSA-N 451.202 5.023 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 865322 QQBJUOIXJWWFGY-WBVHZDCISA-N 454.374 5.815 0 40 JKAB CC(=O)Nc1ccc(-c2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)cc1 894514 BZKJTPAATZGWNI-RAWLKHAVSA-N 484.555 5.709 0 40 JKAB CCc1ccccc1NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 920141 UWOFAVWSHZZSPG-UHFFFAOYSA-N 475.492 5.574 0 40 JKAB Brc1ccc2c(c1)c1cc(Br)cc(Br)c1n2C[C@H]1CO1 1065953 IMZAXSLZUQYAOH-JTQLQIEISA-N 459.963 5.481 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(Nc4cc(OC)c(OC)c(OC)c4)ncnc32)cc1 1447739 CFMGMCUHIORYCN-UHFFFAOYSA-N 496.567 6.256 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccccc4F)ccc3c2=O)cc1 1915180 KLIJIPIOOVCKAE-UHFFFAOYSA-N 460.379 6.331 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)CN1C1CCCCCC1 2113183 RBIIZUXXNJWHCI-JYFHCDHNSA-N 461.993 5.229 0 40 JKAB biogenic CSC1=NC2=NC3=C([C@H](c4ccccc4)Oc4ccc(Cl)cc43)[C@H](c3ccc(F)cc3)N2N1 2247927 OKPPEYCOABRHBF-GOTSBHOMSA-N 476.964 5.974 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)c3ccc(Br)cc3)sc3c2CC[C@H](C)C3)cc1 2291512 BUMJGMSHNNXIMH-AWEZNQCLSA-N 499.430 6.149 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1Nc1nc2ccccc2nc1N1CCCCC1 2348606 YFEYEQSIISSRMV-UHFFFAOYSA-N 472.614 6.577 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)c1ccc(Cl)c(Cl)c1 2364046 NJOIYWBIJLTGJD-UHFFFAOYSA-N 474.800 6.870 0 40 JKAB CCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Br)cc1 2427732 KWEWTEGVRSVEBC-HLADLETHSA-N 487.378 6.656 0 40 JKAB CCc1ccc2oc(-c3ccc(C)c(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)c3)nc2c1 2594633 XDZZEHNSPSJMIN-CSKARUKUSA-N 481.379 7.333 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)c1C 2627073 HBKITVGKBYQNJO-UHFFFAOYSA-N 479.005 5.769 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](Sc1ccc2c(c1)OCCO2)c1ccccc1 2651765 CVCSCLUWQHRNRI-OAQYLSRUSA-N 479.907 6.602 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccc(Cl)cc1 2667497 CAAFKGDXUKJEHX-UHFFFAOYSA-N 476.912 6.056 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)sc2c1CC[C@@H](CC)C2 2742216 WFKBTKSXNKGDND-LJQANCHMSA-N 498.648 7.216 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CC(C)C[C@@H]4C)cc3n2)cc1OC 2755731 ISORUJPEZBIVOA-GJZGRUSLSA-N 476.499 5.081 0 40 JKAB CCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)c1ccccc1 3293851 PCWKGTAMJKIQMN-UHFFFAOYSA-N 497.334 5.004 0 40 JKAB CC(C)c1ccc(Nc2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)s2)cc1 3294115 PKAAUEDNHCJKLM-UHFFFAOYSA-N 450.536 5.737 0 40 JKAB Cc1cc(C)c(CSc2ccc3ccccc3c2)c(C)c1CSc1ccc2ccccc2c1 3427636 JZLGKIYPDILOQQ-UHFFFAOYSA-N 464.699 9.503 0 40 JKAB Cc1ccc(C(=O)[C@@H](Sc2nnc(-c3cccs3)n2Cc2ccccc2)c2ccc(C)cc2)cc1 3444233 IEKSWUHZKNNFLV-MHZLTWQESA-N 495.673 7.388 0 40 JKAB CCC(C)(C)[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(F)cc4)c4ccccc43)c2C1 6023450 XWADUJXAAKZRLW-KRWDZBQOSA-N 465.590 7.067 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4c(C)cc(C)cc4C)c(N)c23)cc1 6177734 NBSHWXSDSQLWEF-UHFFFAOYSA-N 493.632 7.399 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)c1 8383343 PXTHNYSTAZNJGQ-OSQINFKHSA-N 464.565 5.485 0 40 JKAB C[C@H]1CC2=CCCC(C)(C)[C@H]2C[C@@H]1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 8452678 MGRDNSMSSKCMOK-HVLXEHQLSA-N 498.696 7.370 0 40 JKAB CCN(CC)c1ccc2c(c1)Oc1ccc(Nc3cccc(Cl)c3)cc1[C@@]21OC(=O)c2ccccc21 8453775 UPKSVVSFVCGYRC-PMERELPUSA-N 496.994 7.498 0 40 JKAB COc1ccc(N(C(=O)Cn2cnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 8644014 JHQDJFWUHGMJAW-LJAQVGFWSA-N 496.611 5.268 0 40 JKAB CCc1ccc(NC(=O)c2sc3nc(-c4ccc(OC)cc4)cc(-c4ccc(C)cc4)c3c2N)cc1 8654162 VBTDBPZMXGMJSV-UHFFFAOYSA-N 493.632 7.344 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 8690699 TWFZHTHMHDVZLD-UHFFFAOYSA-N 465.600 5.246 0 40 JKAB aggregator CCC(=O)c1ccc(OC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1 8763506 YVNSPDNSUNERFD-UHFFFAOYSA-N 480.108 5.130 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2 8766533 OBCHHCKRKQOGFA-UHFFFAOYSA-N 470.619 7.318 0 40 JKAB Cc1cc(S(=O)(=O)[C@@H](CNC(=O)c2cccc(C(F)(F)F)c2)c2cccs2)ccc1F 8768799 OUKPSOGWURPKSO-IBGZPJMESA-N 471.497 5.159 0 40 JKAB COc1cc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc(OC)c1OC 8835431 KMFNVWLFJPGVEX-UHFFFAOYSA-N 491.569 5.264 0 40 JKAB CC(C)c1ccc2c(c1)[C@]1(C)CCC[C@](C)(CNC(=O)c3sc4ccccc4c3Cl)[C@@H]1CC2 8869573 KJZLUKGAQLRODD-DOUMQJFESA-N 480.117 8.118 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccccc2C)CC1=O 8871303 HBTWCGRRLPUCCD-OAQYLSRUSA-N 455.558 5.343 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccc(C)cc2)CC1=O 8871341 HGHIILZGCVLCHD-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)C1CCN(Cc2c(F)cccc2Cl)CC1 9063671 SUAXIKVCZYNPIG-UHFFFAOYSA-N 455.426 5.394 0 40 JKAB CCC1=NN(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccccc2Cl)c2ccccc21 9210126 GBVKJBCWLSHSFB-VWLOTQADSA-N 460.990 6.241 0 40 JKAB COc1ccc(-c2c(NC(=O)C3CCCCC3)n(-c3ccc(Cl)cc3)nc(C)c2=O)cc1 9236493 WVNVBAAWAOHRIB-UHFFFAOYSA-N 451.954 5.389 0 40 JKAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@H](c1cccc(Oc2ccccc2)c1)N(Cc1cccnc1)C3=O 9266325 RTOLKCMGXTXJSP-MHZLTWQESA-N 488.543 6.343 0 40 JKAB Cc1cccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1C 9295275 AOHZGLJMIBIOBY-DNQXCXABSA-N 489.576 5.011 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1 9309142 CQINBRCINPIZFG-LJQANCHMSA-N 491.060 7.140 0 40 JKAB COc1ccccc1NC(=O)c1sc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc2c1N 9355640 IONRNXKBQMJNKD-UHFFFAOYSA-N 477.489 5.451 0 40 JKAB O=C(NCc1nnc(SCc2ccccc2)n1Cc1ccccc1)C12CC3CC(CC(C3)C1)C2 9390903 SITAGHACESVJBE-UHFFFAOYSA-N 472.658 5.451 0 40 JKAB Cc1nc(-c2cccc(NC(=O)c3cc(S(=O)(=O)NC4CC4)c(Cl)cc3Cl)c2)cs1 9447108 BBMABQUVTSZPON-UHFFFAOYSA-N 482.414 5.118 0 40 JKAB COc1ccc(NC(=O)[C@@H](Sc2nc(-c3cccs3)n[nH]2)c2ccccc2)cc1Cl 9465245 YYNHYUDRBYGNRG-SFHVURJKSA-N 456.980 5.667 0 40 JKAB COc1cccc2c1O[C@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1c1ccc(C)cc1 9524482 IJDHIMQCXLSYDB-IBGGVINMSA-N 487.625 5.420 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2nnc(-c3cccs3)n2C2CC2)c2ccccc2)c1 9533251 ZAKOMQLISQBMKF-OAQYLSRUSA-N 462.600 5.822 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C2CCCCC2)cc1OC 9539811 AZTUASKRRKTRRP-UHFFFAOYSA-N 494.661 6.322 0 40 JKAB CCn1c(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1OC 9561796 JVAQBBVJMPJJQA-HNNXBMFYSA-N 465.604 5.216 0 40 JKAB CCCn1c(SCc2nc3scc(-c4ccco4)c3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1 9588657 HVMFSEDGSWFCCH-UHFFFAOYSA-N 484.006 5.859 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H]2CCC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)c1C 9602627 DWZHODAPXZXIRK-RXFWQSSRSA-N 492.597 5.114 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccc(Br)cc1F 9631666 HIBVLKQTKWFNCD-UHFFFAOYSA-N 483.672 5.034 0 40 JKAB C[C@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)c1c[nH]c2ccccc12 9955757 HIHNMRHPDYRKDR-KRWDZBQOSA-N 483.597 5.105 0 40 JKAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCc2ccc(Cl)cc2Cl)C(=O)N(C)C1=O 9974080 VQRXYICJPIZNFB-UHFFFAOYSA-N 484.792 5.254 0 40 JKAB O=S(=O)(Cc1ccc(Cl)c(Cl)c1)Nc1ccccc1SCc1ccc(Cl)cc1 10112690 ULYLPTPSEKBHMW-UHFFFAOYSA-N 472.846 6.881 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 10146553 TZWMTSGOHKZPLR-MHZLTWQESA-N 486.593 5.316 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3o2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187202 YRTRZGKVLYQHBX-KRWDZBQOSA-N 487.990 5.002 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1NS(=O)(=O)c1ccccc1 10315274 XMAAHOSYKWQSIQ-UHFFFAOYSA-N 474.607 6.199 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC(c3ccccc3)c3ccccc3)c2C)cc1 10328027 OMNQUQDVOYYBHF-UHFFFAOYSA-N 470.594 5.624 0 40 JKAB CCN(CC)[C@@H](CNC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)c1cccc(OC)c1 10917462 HOZKWQQNIHEQBG-QFIPXVFZSA-N 486.037 5.475 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1 11916833 NIMYOWSAOYLOJR-UHFFFAOYSA-N 476.510 5.270 0 40 JKAB CCOC(=O)c1c(N2C(=O)/C(=C\Nc3ccccc3)c3ccccc3C2=O)sc2c1CCCC2 12311949 JBJVRQFHRILOCT-PGMHBOJBSA-N 472.566 5.444 0 40 JKAB CC(=O)Oc1ccc([C@@]23CCC[C@H]2C2(CCCC2)c2ccc(OC(C)=O)c(C)c2O3)c(O)c1C 12372435 XGPOIZRGNMZKFT-CUBQBAPOSA-N 464.558 5.759 0 40 JKAB Cc1cccc(CCN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1 12476888 STKVYVBXWKFMMY-SANMLTNESA-N 464.631 5.454 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1 12536005 WAKKLZLUAIPCLV-OAQYLSRUSA-N 499.564 5.353 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3C3CCCCC3)S[C@@H]2C(=O)c2ccc(F)cc2)cc1OC 12550087 OFWQMLMOPVMDMC-GMAHTHKFSA-N 482.581 5.124 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(Cl)c([C@H]3Nc4ccccc4-c4nc5ccccc5n43)cc12 12560079 KBEPRFARHKIRHO-SANMLTNESA-N 462.944 6.371 0 40 JKAB CCN(C(=O)COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12)C1CCCCC1 12565866 UHALYXGDASKCJQ-UHFFFAOYSA-N 482.527 5.841 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@@H](C)N[C@H]2CCCc3ccccc32)c(Br)c1 12630883 BEOGAYAWHNPLBW-ACJLOTCBSA-N 466.217 5.514 0 40 JKAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 12683369 RFXIWKHZFKMPFO-NDEPHWFRSA-N 465.509 5.038 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)Nc3ccc(Cl)cc3)cc2c1 12711700 DJFKOFJYYRYTQZ-UHFFFAOYSA-N 466.368 6.378 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)sc(C)c1CC 12768442 ADLOYHMVYWWABF-UHFFFAOYSA-N 490.676 5.105 0 40 JKAB COc1ccc(-c2cc(NC(=O)C3C[C@@H]4CC[C@H](C3)C43SCCS3)ccc2OC)cc1 12799451 PFKNSYSZIOIXNJ-YQQQUEKLSA-N 455.645 5.922 0 40 JKAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)c1cccc(NC(N)=O)c1 12915570 MDDBZVGITCTYRM-UHFFFAOYSA-N 473.964 5.015 0 40 JKAB CCCCc1noc([C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)n1 13010602 JAJAIJJPXFXZTJ-JKSUJKDBSA-N 452.584 5.184 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1 13040336 YEFDKYOMRXFFFF-UHFFFAOYSA-N 496.633 5.132 0 40 JKAB Cc1ccc2cc(COC(=O)c3ccc(OCC(=O)N4[C@@H](C)CCC[C@@H]4C)cc3)c(Cl)nc2c1 13040549 AHKXRTZKSZOAFI-OALUTQOASA-N 480.992 5.722 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1Cl)Nc1nnc(-c2ccccc2)o1 13102535 POWLZPNFGSPJPX-UHFFFAOYSA-N 498.322 5.418 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@H](C)C(=O)c3ccc(NC(=O)C(C)C)cc3)cc12 13129137 IYDGSVHWCIRFDH-QGZVFWFLSA-N 475.570 5.418 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495838 KJDGCEJIUOIAKJ-AREMUKBSSA-N 484.648 5.443 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cccs2)cc1 13497251 RUEAGKBUDRRHRX-DEOSSOPVSA-N 482.671 6.041 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2ccccn2)cc1 13502381 TUOHGRXJBVYVPX-SANMLTNESA-N 459.590 5.631 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2C)c1 14154326 PIHZMMGWWPOAMH-UHFFFAOYSA-N 487.419 5.736 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1nc2c(C)cc(C)cc2s1 14270839 VAKHYAXNRHGJHZ-UHFFFAOYSA-N 464.410 5.119 0 40 JKAB COc1ccccc1-n1c(SCc2c(F)c(F)c(F)c(F)c2F)nnc1-c1cccs1 15228635 SHWZDEKTHRQHDL-UHFFFAOYSA-N 469.460 5.992 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1 15947241 CDRVPNUYPZEOAP-DEOSSOPVSA-N 489.641 6.072 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)ccc21 16162900 ANORGBDTDZHWMW-UHFFFAOYSA-N 471.582 5.227 0 40 JKAB COc1cc(CNCc2cccnc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16195614 CBHRWLJQXOVISM-UHFFFAOYSA-N 482.205 6.028 0 40 JKAB COc1cccc(COC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1OC 16228200 PIWVUFPNVVTSER-UHFFFAOYSA-N 454.089 5.373 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(OCc3ccccc3)c2)N1Cc1ccco1 16749910 SUYISUZYJUIDTM-SANMLTNESA-N 463.489 5.710 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4ccc(OC)cc4)no3)nc3ccsc3c2=O)cc1 16843037 YAFPKLIQAFAHTR-UHFFFAOYSA-N 492.582 5.197 0 40 JKAB CCn1c(SCC(=O)N2CCCc3ccccc32)nc2c(-c3ccccc3)csc2c1=O 16845138 YPWBIEGWEVRSGG-UHFFFAOYSA-N 461.612 5.216 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3Cl)CC2=O)cc1 16902440 RUIDHZFOEMCYGE-GOSISDBHSA-N 461.949 5.298 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cccc2ccccc12 19818284 RBXQBWHBGDRONA-JWQCQUIFSA-N 455.558 5.351 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)S(C)(=O)=O 19933170 DSXZWWFDECGPGY-UHFFFAOYSA-N 492.641 5.182 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 20045643 WVDKTKNPCMATPJ-NAKRPHOHSA-N 493.072 6.631 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2c3c(sc2n1)CCCC3)c1ccc(Cl)cc1 20583166 MUTJKEFNIYVTDJ-UHFFFAOYSA-N 482.030 5.833 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)nnc2c1-c1cccc2ccccc12 20672782 HJTHZAZDXUKDGM-UHFFFAOYSA-N 475.474 6.086 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(Cl)c(Cl)c2)n2c1nc1ccccc12 20675973 QIAQYGNSCABLBV-NHCUHLMSSA-N 474.388 5.649 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 21595287 VRUYBKLIZQNDTI-UHFFFAOYSA-N 499.655 5.743 0 40 JKAB CCC[C@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3ccc(C(C)C)cc3)N2C1=O 21936193 BOWYWXWCLSFSIG-YADHBBJMSA-N 462.619 5.719 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 22232625 MZUFVPVXPUKSMV-UHFFFAOYSA-N 497.375 5.116 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)cc2s1 22576420 WSQGZDURAMMLIA-JLHYYAGUSA-N 465.962 6.600 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(I)cc4)c3)nc2c1 22755890 VDAHQOCCLMOSIU-OAHLLOKOSA-N 496.348 6.865 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3ccc(OC)cc3)c(Br)c2-c2ccc(OC)cc2)o1 22757665 SXAJBHUSMBZBFB-UHFFFAOYSA-N 497.345 5.425 0 40 JKAB CCCn1c(SCC(=O)Nc2cccc(C(=O)NC3CC3)c2)nc2ccc(C(F)(F)F)cc21 24760329 KKMAGWNBNKDGFY-UHFFFAOYSA-N 476.524 5.088 0 40 JKAB O=C1CN(C(=O)COc2ccc(Cl)cc2)[C@@H](c2ccc(F)cc2)c2ccc(Cl)cc2N1 28047972 MTWIKPNBHLMCTO-QHCPKHFHSA-N 459.304 5.082 0 40 JKAB C[C@@H]1Cc2cc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)ccc2N1C(=O)c1ccccc1 28206961 GISWYOIZBAIDDO-CQSZACIVSA-N 461.370 5.386 0 40 JKAB CCSc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 30870764 BVCAIJHXCRDLRJ-INIZCTEOSA-N 487.474 5.286 0 40 JKAB COc1cc(OC)cc(-n2c(SCc3nc(-c4ccccc4)oc3C)nc3ccccc3c2=O)c1 32984815 KRIINGXLUZHFTE-UHFFFAOYSA-N 485.565 5.659 0 40 JKAB Cc1ccc2c(c1)c(=O)n(CCCOC(C)C)c1nnc(SCc3ccc(F)cc3Cl)n21 33256503 OBHIXEINRIZVOR-UHFFFAOYSA-N 474.989 5.253 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1C(F)(F)F)c1sc2cc(Cl)ccc2c1Cl 33674599 OYEOADLXQQKWES-UHFFFAOYSA-N 483.751 7.007 0 40 JKAB C[C@@H]1CCCC[C@@H]1NC[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 35075090 ABGJQFSDZULDCZ-JWZRJXMASA-N 488.675 7.658 0 40 JKAB Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(C(C)(C)C)cc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 35147336 QFLKGIWUAGWSLX-SANMLTNESA-N 465.553 6.131 0 40 JKAB COC(=O)c1ccc(-c2nc3ccc(C)cn3c2Nc2ccc(C)c(Br)c2)cc1 35616379 LZLVCRAPSIHPOI-UHFFFAOYSA-N 450.336 5.911 0 40 JKAB Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3ccc4c(c3)OCO4)cc(C(F)F)c12 36559203 QQNUPJRHBWYFNH-UHFFFAOYSA-N 468.437 5.172 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccccc2O)c(C)c1 38177860 ZJFVAKHOYMGCDT-UHFFFAOYSA-N 458.587 5.604 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)NC2CCCCC2)[C@H]3c2ccc(OC)cc2)cc1 38306653 ZHUORPBOROGVBD-LJDFAXCJSA-N 473.617 6.343 0 40 JKAB CC1(C)CCCN(CCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)C1 38550311 ZRQKIWOCYULNCN-IRGTZXILSA-N 455.683 5.942 0 40 JKAB biogenic O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 39761675 KCTRGHVRZLWURD-UHFFFAOYSA-N 485.386 6.214 0 40 JKAB O=C(c1ccc(Br)o1)N1N=C(c2ccsc2)C[C@@H]1c1ccc2nccnc2c1 40266653 CWFBTKMDWISMFQ-QGZVFWFLSA-N 453.321 5.038 0 40 JKAB Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CC=C(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1C 57589919 DCFAURWJGVJPFI-MHZLTWQESA-N 498.606 5.264 0 40 JKAB O=C(COc1cccc(NC(=O)C2CC2)c1)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 62569347 NKFWPUILUNHIFJ-UHFFFAOYSA-N 497.473 5.324 0 40 JKAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3ccc(Br)cc3F)n2)cc1 67257576 GFFQLXJEKVRVQD-UHFFFAOYSA-N 462.344 5.093 0 40 JKAB O=S(=O)(N=[S@@](=O)(c1ccccc1)[C@@H](F)c1ccccc1Br)c1ccccc1 71256992 MIYACOAPRFDWQW-NIYFSFCBSA-N 468.369 5.333 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)c1 72228818 OGCZIWGDOYGSCR-UHFFFAOYSA-N 462.619 6.165 0 40 JKAB CC(C)(C)OC(=O)N[C@H]1CCc2nc(-c3ccncc3)nc(Nc3ccc(C(F)(F)F)cc3)c2C1 72341337 MWWQHYVJBQWCTA-SFHVURJKSA-N 485.510 5.683 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)o1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 96484659 OQMBYQFLSDTLBI-LIOVPRQVSA-N 486.553 5.838 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cs1 96935623 IKXOPRMIFOHWBK-KEBDBYFISA-N 486.380 6.096 0 40 JKAB CN1CCC2(CC1)C[C@@H](NC(=O)c1cc(-c3cccnc3)nc3ccccc13)c1ccccc1O2 96997116 XZNWZIBVCFVLCU-AREMUKBSSA-N 464.569 5.015 0 40 JKAB Cc1cccc(N2C(=S)N[C@H]3c4cc(C)ccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(C)cc2C)c1 100031376 WLHXJNXQMPLFKO-VBOOUTDYSA-N 471.626 5.720 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ccccc3N2C(C)=O)cc1 100429503 CTRNPAUTZKSNIQ-IIMAJNMQSA-N 498.579 6.282 0 40 JKAB O=C(Nc1ccccc1Br)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccccc1Br 100519887 ATTZHFWNMFSHMT-BIPCEHGGSA-N 490.195 5.227 0 40 JKAB COc1ccc([C@H]2CC3=Nc4onc(C)c4[C@@H](c4cccc(OC)c4OC)C3=C(O)C2)cc1OC 102718955 YTYQXXYCAXHURX-UPCLLVRISA-N 476.529 5.625 0 40 JKAB CCn1c(S)nc2cc(C(=O)N(C3CC3)[C@H](C)c3cccc(C(F)(F)F)c3)ccc2c1=O 102775277 AILXMMFCKASQRE-CYBMUJFWSA-N 461.509 5.090 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)cc2)cc1 103032015 UHGZHSKRQHZBMN-FQCWUYQVSA-N 470.635 5.077 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2)C(=O)N1CCCC1 104716393 UMXATUCQIVLSFQ-CTBJKRMSSA-N 484.552 5.008 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 111992728 ULRCRNDUJWDAPQ-HZVDNRATSA-N 475.759 5.011 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)c1ccc(C)cc1 216335894 FAYSPMQBUABWPU-LJAQVGFWSA-N 498.648 6.272 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 222567553 RLPBGFALDKTAAN-WZONZLPQSA-N 495.516 5.991 0 40 JKAB C[C@@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222920760 VXNPDBUEHWSKQO-HXUWFJFHSA-N 478.614 5.001 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)N[C@H](C)CC)cc1OCC 223071443 GRCWBLKHKCPEBR-UXHICEINSA-N 489.056 5.402 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 223214061 XCVAZRXDVSCNLA-MHZLTWQESA-N 474.670 5.395 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCc2ccco2)cc1 223281923 WADWNGRYNUCFMG-LJAQVGFWSA-N 496.607 5.177 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 223285065 ZVTJCGDLJFGNOW-OAHLLOKOSA-N 487.880 6.073 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 223299571 JWPNNUAOXBCUOA-HSZRJFAPSA-N 459.030 5.530 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223438336 VWFHNSHKHFINOQ-RPBOFIJWSA-N 485.565 5.221 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c3c(cccc13)CC2)S(=O)(=O)c1ccccc1 223514239 RYMJTAGLLYTWQG-UHFFFAOYSA-N 491.012 5.734 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 223651893 VWUNAIWAEBFGOD-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 223654740 OKNWAEPBOCWZBW-CUNXSJBXSA-N 492.660 5.614 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1C 223975220 HLKHKVLLXDDKSZ-GOSISDBHSA-N 477.432 5.465 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223990426 QXBDXMFOEJQBJJ-RPBOFIJWSA-N 498.564 5.175 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 224149020 GOKHWYSTGYAHLW-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 224196364 JVNKENGZWWYTLT-SANMLTNESA-N 479.020 5.194 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 224197118 UJTWBAVQJVMNQG-AREMUKBSSA-N 493.047 5.502 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 224350695 VMPUZSFXSSHWGP-IZZNHLLZSA-N 483.593 6.088 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1ccco1 224360985 XWWBCCQJDLJGMQ-KAYWLYCHSA-N 470.642 6.442 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 224362726 YNNJAYRXHGUEBK-UHFFFAOYSA-N 482.989 5.420 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 224373621 HMZZQZOIDHYEBF-QGZVFWFLSA-N 499.866 5.995 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 224435059 LMUAARXWDAMQBZ-HXUWFJFHSA-N 471.425 5.309 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C)c(Cl)c2)o1 224584880 XZWYFODGRVYWQK-RPBOFIJWSA-N 476.001 6.489 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 224631981 JAKISVJEEXKQSF-QHCPKHFHSA-N 461.071 5.461 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 224694008 UBLYBDGYJLSVBO-HSZRJFAPSA-N 461.071 5.543 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 224763509 OLLXWCLCIGGUOF-HHHXNRCGSA-N 491.031 5.418 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 224881145 TVEKSABQCJFSGW-GOSISDBHSA-N 481.489 5.787 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224898326 KXZYDFYOMJDVRH-AREMUKBSSA-N 466.666 5.505 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2ccc(C)c(C)c2)cc1 224901978 WSOZBGXZERMSJG-UHFFFAOYSA-N 477.630 5.046 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1C1CCCC1 225041664 PRIZIMITVIHSQG-SVBPBHIXSA-N 473.690 6.090 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1 225225377 ATNRQPQYBGIZEB-UIOOFZCWSA-N 484.581 5.104 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 225298772 JVCAWOSWFWIQHS-JOCHJYFZSA-N 465.421 5.486 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 225315744 JXADQMDYGVYUSB-MSOLQXFVSA-N 481.489 6.116 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225345430 FKFSFIHCYOSYTH-ZIAGYGMSSA-N 490.258 6.175 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 225556197 FQJWPKHHZFNHJS-INIZCTEOSA-N 453.435 5.418 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)cc(C)c1Cl 225608788 WJPTYXSRVNNSLB-INIZCTEOSA-N 485.839 5.584 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 225620385 QQLHBWQMNBTXJN-SANMLTNESA-N 495.088 5.576 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 225641205 MAFVHJWKJPBPFJ-YCRPNKLZSA-N 453.385 5.397 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)N[C@@H](C)CC(C)(C)c1ccccc1)S(C)(=O)=O 225743651 MDINGHJGQJCPJF-SFHVURJKSA-N 465.059 5.067 0 40 JKAB Cc1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225986604 IOFJBZPZAQRSAR-UHFFFAOYSA-N 472.102 6.007 0 40 JKAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1ccccc1C(F)(F)F 240067710 RZMBWXDATBVSPK-UHFFFAOYSA-N 484.503 5.476 0 40 JKAB O=C(Cc1ccccc1)N[C@H](C[C@@H]1CCCCN1Cc1ccc(Cl)c(Cl)c1)c1ccccn1 257291663 QICCAYUAOKFJOQ-BKMJKUGQSA-N 482.455 6.233 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)c1 260943114 UBQOVWTVDMDGRU-HSZRJFAPSA-N 478.658 5.686 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 408545819 AITUCEWZEQIHDY-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB COc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCc1ccc(Cl)cc1 408557973 RBDMZNJXCIHHHV-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl 408562179 NWSDHHHLWQVSSH-UHFFFAOYSA-N 483.348 5.259 0 40 JKAB COc1ccc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)cc1Br 408632229 OZXSKKUCLHOJSK-PXNMLYILSA-N 496.770 5.123 0 40 JKAB Cc1c(Br)ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)c1C 408640286 ILKXVFNADSDJGC-GFCCVEGCSA-N 456.167 5.364 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 408670367 ZOKOXBUIMMIJED-VAPDBKPJSA-N 493.644 6.225 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 408696928 GHRWXXNYEUMGQA-UHFFFAOYSA-N 459.336 6.647 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(C)c3)n2)c1 408699300 WAWZXXORGKPATP-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccccc3C)nc2-c2ccc(Br)cc2)cc1C 408700227 ZTFAOHJSDKGDBU-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB CSc1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 409028083 JRVHKVSTTRCKJZ-UHFFFAOYSA-N 495.453 5.858 0 40 JKAB COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc(Cl)c1OCc1ccccc1Cl 409031778 BCDWYDUOZZCRBD-BKUYFWCQSA-N 499.419 6.185 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2cc(Br)cc(Cl)c2OC)C1=O 409057214 JEIGJOPTULCDQS-NVNXTCNLSA-N 454.729 5.361 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1cccc(Cl)c1 409111217 AWKIAMNWFSVLTK-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB CCCc1sc2nc(SCC(=O)c3ccc(Cl)cc3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409113184 DUORWQIPZGFKKK-UHFFFAOYSA-N 497.085 6.953 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(C)C)S(=O)(=O)c1ccccc1 409115395 JBLKGVFSILIJSV-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c(C)c1 409121569 WUBPXBZEKFUMMX-UHFFFAOYSA-N 456.995 5.484 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409139362 NDRVZQNIALUVRY-LPYMAVHISA-N 489.996 6.683 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)OC(c4ccccc4)c4ccccc4)cc3C2=O)c(C)c1 409171638 BRBQWNLRBXMVNH-UHFFFAOYSA-N 461.517 6.050 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2cccc(OC3CSC3)c2)cc1 409177129 BNMIJFJIICWBCY-SSEXGKCCSA-N 492.644 6.855 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 409191294 UUSZQVZRFPYUSB-WYVXAZLOSA-N 473.912 5.620 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2cccc3ccccc23)C(=O)N1c1ccc(Cl)cc1 409191484 XAQSAYHJRLMKAW-PCLIKHOPSA-N 471.965 7.313 0 40 JKAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)OCC(C)C)C3=O)o2)cc1 409208116 AZZHYFHYNUNKKG-FYJGNVAPSA-N 485.558 5.139 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 409241613 KJZRFQKCYGLWME-XDHOZWIPSA-N 475.950 5.462 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)c3ccccc32)cc1 409347918 OXELJHVMRMCYPB-YSMPRRRNSA-N 495.604 5.981 0 40 JKAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1 409363526 UGLKKGJUVDCXOQ-UHFFFAOYSA-N 477.453 5.050 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2Cl)c1 409410624 YUHVILQOKAVKJU-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB COCCn1ccc2c(OCC(=O)Nc3nc(-c4c(C)[nH]c5ccc(OC)cc45)cs3)cccc21 524734432 DSHNXJGSYDCGRZ-UHFFFAOYSA-N 490.585 5.227 0 40 JKAB CC(C)(C)OC(=O)N1CCCC[C@@H]1c1cncc(-c2ccc(-c3noc(C(F)(F)F)n3)cc2)n1 585266378 VHMZQKZRWLNLAW-GOSISDBHSA-N 475.471 5.675 0 40 JKAB Fc1cc(C(F)(F)F)cc(F)c1Oc1ccc(I)c(Br)c1 1504250458 OPSURVAWCCGPSJ-UHFFFAOYSA-N 478.980 6.143 0 40 JKAB O=C1C[C@@H]2CCN(Cc3ccccc3Cl)C[C@@H]2CCOc2ccc(C(F)(F)F)cc2N1 1534646123 CFIPJDRWRZEMID-HOTGVXAUSA-N 452.904 5.608 0 40 JKAB Cc1cccc(N2C(=O)C(=C3SCC[C@H](C)S3)C(=O)N(c3cccc(C)c3)C2=S)c1 646871 XUWWDLFVRFAFJD-INIZCTEOSA-N 454.642 5.438 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)c1ccc(Br)cc1 651631 USKWHENVYZCNBH-UHFFFAOYSA-N 495.760 6.867 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1 702602 VDFFEEPRCHELFD-FQEVSTJZSA-N 461.370 5.387 0 40 JKAB O=C(N/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)N1CCCCC1)c1ccccc1 799673 AQDIHZZSQUORIG-SZXQPVLSSA-N 476.580 5.323 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 827068 YDVNMNSWBQCLNS-QWRGUYRKSA-N 487.345 5.642 0 40 JKAB Cc1c(NC(=O)c2cccc(I)c2)cccc1-c1nc2ncccc2o1 828026 KSGCAOFQZYSXPF-UHFFFAOYSA-N 455.255 5.055 0 40 JKAB COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 868943 UQZLEEDDGGWEDD-UHFFFAOYSA-N 462.980 5.300 0 40 JKAB COc1ccc(CCN(C(=O)c2ccc(F)cc2)c2nc(-c3ccccc3)cs2)cc1OC 882177 KDZAVEYMCLGTNN-UHFFFAOYSA-N 462.546 5.856 0 40 JKAB Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)c1C 919748 PIZOZSGHLBWBOI-NQIIRXRSSA-N 498.509 5.559 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc4ccccc4c3)cc12 944124 QILOVIBAYQWGLP-UHFFFAOYSA-N 484.533 5.528 0 40 JKAB O=C(CN1C(=O)CN=C(c2cccs2)c2c1sc1c2CCCC1)c1cccc(Cl)c1 1329330 AGNYVGSHLUEEFF-UHFFFAOYSA-N 455.004 5.409 0 40 JKAB COc1ccccc1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1OC 1371358 FHBSMEVIUOAFIG-UHFFFAOYSA-N 471.557 5.396 0 40 JKAB O=C1CC2(CCCC2)CC(=O)N1c1ccc(-c2ccc(N3C(=O)CC4(CCCC4)CC3=O)cc2)cc1 1568781 YTRTWIBHRIHHMY-UHFFFAOYSA-N 484.596 5.781 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCCCOc1cccc2ccccc12 1813037 RBANVBDMLQYTSQ-UHFFFAOYSA-N 483.011 7.510 0 40 JKAB Cc1ccccc1OCC(=O)Nc1ccccc1Sc1ncnc2sc3c(c12)CCCC3 1834499 JDGARYCPWFUGFB-UHFFFAOYSA-N 461.612 6.047 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(O[C@H](C)C(=O)OCc2ccccc2)cc1 1916124 STAOYESRGQREAT-OAQYLSRUSA-N 459.586 6.696 0 40 JKAB COc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1 2115852 KARQNMQBPQBNLE-LJQANCHMSA-N 490.694 6.899 0 40 JKAB CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2148458 ZEXHPBJXTIOTFV-DEOSSOPVSA-N 471.509 5.461 0 40 JKAB biogenic CCCc1sc(N(C(=O)Cc2ccccc2)c2ccccc2C)nc1-c1ccc(OC)cc1 2170894 XZGSIFIROAHNDE-UHFFFAOYSA-N 456.611 6.987 0 40 JKAB CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC(c3ccccc3)=C[C@H](c3ccccc3)N12 2181137 LAUAATOMNNNLPO-HSZRJFAPSA-N 456.933 5.491 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)COc3ccc(Cl)cc3)sc3c2CCCCC3)cc1 2186029 YMVBMJOUZJDZHD-UHFFFAOYSA-N 485.005 5.949 0 40 JKAB O=Cc1ccc(Oc2c(F)c(F)nc(F)c2Cl)cc1Oc1c(F)c(F)nc(F)c1Cl 2201551 KCVBIPWKLDBKPR-UHFFFAOYSA-N 469.124 6.015 0 40 JKAB COc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CCc2ccccc2-4)cc1 2305233 HVSQVELOBRSUOT-UHFFFAOYSA-N 482.630 6.514 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2CCC(C)CC2)sc2c1CCCC2 2313702 BXMBLYULYGKROO-UHFFFAOYSA-N 450.608 5.727 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2c(Cl)cccc2Cl)cc1 2367420 KKQIKUKMCMSFAI-UHFFFAOYSA-N 485.367 5.475 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccccc2)s1 2417149 AISCNTWEPASETC-IBGZPJMESA-N 496.386 5.355 0 40 JKAB CC(C)(C)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 2446840 KBDWZGPSIAOVPR-UHFFFAOYSA-N 477.033 6.616 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nnc2-c2ccc(C)cc2)cc1 2449571 VGMLOHPGQVGYKO-UHFFFAOYSA-N 473.602 5.048 0 40 JKAB COc1ccc(-c2nnc3c4cc(OC)c(OC)cc4n(Cc4ccc(Cl)cc4)cc2-3)cc1 2689435 LBJHGMFEZAKOPK-UHFFFAOYSA-N 459.933 5.931 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3c(oc4ccccc43)c2=O)c1 2715966 ACUIQERQVHYZQI-UHFFFAOYSA-N 489.984 6.133 0 40 JKAB O=C(NOCc1ccc(Cl)cc1Cl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 3029408 BJDSIXPFEBFJQN-UHFFFAOYSA-N 492.199 5.737 0 40 JKAB O=C(c1ccccc1)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc12 3213696 SDLZSBDZCHSWMM-UHFFFAOYSA-N 487.964 6.785 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)cc12 3244860 IWOOUWOZNWMFRI-UHFFFAOYSA-N 460.342 5.498 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1 3266621 ZCNSOPVCNXTQOZ-UHFFFAOYSA-N 484.669 6.639 0 40 JKAB CCOc1ccccc1NC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12 3269198 VRWQYDQWMLAJJC-UHFFFAOYSA-N 458.514 5.579 0 40 JKAB C[C@H](NC(=O)C(=Cc1ccccc1C(F)(F)F)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1 3274528 MCEMCIPJPJBTGZ-OALUTQOASA-N 466.503 5.844 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2cc(Br)ccc2Cl)c2ccccc2)c1 3275293 XEAFYWOPBWSNEE-OAQYLSRUSA-N 472.766 6.256 0 40 JKAB CC(C)c1ccccc1N(C(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)c1nc2ccccc2s1 3336905 XGOQMYPOTJCFOC-QFIPXVFZSA-N 483.637 6.176 0 40 JKAB COc1ccc2nc(N(Cc3ccccc3)C(=O)CSc3ccc4c5c(cccc35)CC4)sc2c1 3338654 VOUYYHHXIONCQN-UHFFFAOYSA-N 496.657 6.882 0 40 JKAB CCn1c(S[C@@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nnc1-c1cccc(C)c1 3428881 USPGKTMRQSXKLX-HSZRJFAPSA-N 458.587 5.754 0 40 JKAB CC1(C)CC[C@@]23CC[C@@]4(C)[C@H](CC[C@@H]5[C@]4(C)CC[C@H]4C(C)(C)C(=O)CC[C@]54C)[C@@H]2[C@@H]1OC3=O 5220667 NJVHLJAPSJFFSB-GWXHISNFSA-N 454.695 6.972 0 40 JKAB Clc1ccc(C2=Nc3ccccc3S[C@H](c3ccc(Cl)c(Cl)c3)C2)c(Cl)c1 5722738 DFEKIJNKYDAGJE-NRFANRHFSA-N 453.221 8.658 0 40 JKAB CCC(C)(C)[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4cc(C)ccc4C)c4ccccc43)c2C1 6059790 LBUYKVMVAGCOIK-HXUWFJFHSA-N 475.654 7.545 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2ccc(Cl)cc2)cc1 6177730 RADGKVCHNLCAGV-UHFFFAOYSA-N 493.032 6.252 0 40 JKAB CCOc1ccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1 6601131 GKNILLUNQMWAOS-UHFFFAOYSA-N 451.470 5.665 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1 6821435 SJXRXPAROLCRNX-ZDUSSCGKSA-N 451.539 6.468 0 40 JKAB Brc1cc(Br)cc(/C=C\c2cc(Br)cc(Br)c2)c1 8384007 VNYVXFOKBUFEQF-UPHRSURJSA-N 495.834 6.907 0 40 JKAB O=C1Nc2ccccc2C1(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1 8448924 YGLAQQRKKUUPFK-UHFFFAOYSA-N 471.192 5.887 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(Br)cc1Br 8453346 NLBZKBWDNWJRSE-CHWSQXEVSA-N 455.190 6.131 0 40 JKAB CCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 8611872 IWISXHFZBNEWIG-QGZVFWFLSA-N 488.433 5.293 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 8724155 XYQAYKCJFHIHRL-UHFFFAOYSA-N 482.911 5.432 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4F)nc3c2)c(F)c1F 8833270 DBUUKLAOMGADSI-UHFFFAOYSA-N 493.413 5.326 0 40 JKAB Clc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)cc1Cl 8838232 OXPPGZLGDUGRHN-AUZHMDRFSA-N 463.408 7.591 0 40 JKAB CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5oc6c(c5c4)C(=O)CC(C)(C)C6)ccc1c23 8870408 YBHYKKJXTBCNHP-UHFFFAOYSA-N 474.538 5.132 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2ccc(-c3sc(-c4cccnc4)nc3C)nn2)c(C)c1 8875942 IYQXFFSEJQNZEH-UHFFFAOYSA-N 461.616 5.627 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1Br 8898852 FNDRPDQDLLGZBL-UHFFFAOYSA-N 483.387 6.385 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1ccc(Br)cc1 8899604 LPQFQDLLOYBFAX-UHFFFAOYSA-N 495.373 6.407 0 40 JKAB CC(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)CC1 8901780 QZUWLNGRTGONBW-VQHVLOKHSA-N 484.383 5.574 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 9027352 OTQAFJJXEMMQAX-UHFFFAOYSA-N 484.669 7.086 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1 9064727 GFGLOOBILIDCBZ-UHFFFAOYSA-N 459.571 6.062 0 40 JKAB COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)cc1 9075805 JUKKFZUPQQPVAB-UHFFFAOYSA-N 454.570 5.990 0 40 JKAB CCc1ccc(CSc2nc(-c3ccc(C)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116450 XCJJBBWMCIMXDJ-UHFFFAOYSA-N 469.610 6.199 0 40 JKAB CCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCc3cccc(OC)c3)cc2O)cc1 9130685 NXYJZZYCCNKXRZ-UHFFFAOYSA-N 460.486 5.339 0 40 JKAB CC(=O)Oc1c(C2=NN(C(=O)/C=C/c3ccccc3)[C@H](c3ccccc3)C2)ccc2ccccc12 9185374 CLBDJSSKSHESDI-INASKANMSA-N 460.533 6.156 0 40 JKAB COc1cccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc4ccccc4n32)c1OC 9288262 QGFDNBWZPHZAAQ-QHCPKHFHSA-N 458.493 5.120 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C=C(c1ccccc1)N2 9331033 HSMYSPQKLCGUNK-IGVGMEOHSA-N 467.504 5.134 0 40 JKAB Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)cc(C)c3)c3ccccc32)cc1 9391872 RUYSSAJFGTXLHL-UHFFFAOYSA-N 471.626 5.727 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccc(Br)cc3)C2)cc1 9438779 GZASNMYEVHSLJW-HSZRJFAPSA-N 469.404 5.606 0 40 JKAB COc1ccc([C@@H]2CCCCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)cc1 9463023 MCNVQPMHUKMYCW-MIWMXLOXSA-N 475.614 5.993 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c(C)n1-c1nccs1 9465045 FOUXNLZTLSVNOW-UHFFFAOYSA-N 472.599 5.168 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(-c2ccncc2)nc2ccccc12 9471125 ATOSODDMYWEGLE-UHFFFAOYSA-N 498.583 5.183 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1 9491127 CBQUTRZDYSODGA-UHFFFAOYSA-N 456.976 5.632 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)Cc3ccc(Br)cc3)c2)c(C)c1 9539578 UQXIVBXZSFRABL-UHFFFAOYSA-N 487.419 5.356 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 9545828 AICNQBFXHQRFPP-QGZVFWFLSA-N 452.649 5.506 0 40 JKAB COc1ccc(N[C@@H](c2nnc(-c3cccc(F)c3)o2)c2ccc(F)cc2Cl)cc1Cl 9606615 PZOPDDGPJIQLHG-HXUWFJFHSA-N 462.283 6.532 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nc(-c4ccc(OCCCOc5ccccc5)cc4)[nH]c(=O)c23)C1 9730570 GLGODQFMZIMLLC-FQEVSTJZSA-N 488.653 6.651 0 40 JKAB CCc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccccc12 9829911 GMIABOSAOPNZEH-UHFFFAOYSA-N 457.559 5.033 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(NCc2ccccc2)s1 9863460 QTUBYAGDQRLQNU-CQSZACIVSA-N 455.634 5.072 0 40 JKAB Cc1ccc(-n2c(SCc3nnc(-c4ccccc4Cl)o3)nnc2N2CCCC2)cc1 10196051 XPKJXNNHNOYNTR-UHFFFAOYSA-N 452.971 5.172 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 10337751 VKPSXRPRPNACRW-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cc2ccccc2o1 10675134 RTTOTBVGELVRQZ-UHFFFAOYSA-N 456.527 5.751 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)n1C1CCCCC1 11512347 HHBOQDKFXNPMHP-QZTJIDSGSA-N 493.073 5.052 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1csc(-c2ccsc2)n1 11653408 RBZACWSELBOUJO-UHFFFAOYSA-N 479.583 5.322 0 40 JKAB CC(C)(C)c1ccc(CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 11914828 PTBQVSPUYONNPO-OAQYLSRUSA-N 487.021 5.122 0 40 JKAB COc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1OC 12193879 KZBRYFTWGZIAAD-HYBUGGRVSA-N 455.341 6.253 0 40 JKAB COc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 12475446 OINCLSWDOQSDQK-GDLZYMKVSA-N 496.611 5.337 0 40 JKAB CC(C)(C)c1ccc(C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccc(C(C)(C)C)cc2)cc1 12492554 FDQMXYSFJGZLMR-UHFFFAOYSA-N 482.624 6.225 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2c(C)cccc2C)n1Cc1ccccc1 12494093 QXQNMQLUSFDTNI-UHFFFAOYSA-N 458.587 5.350 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc(Nc3ccccc3C)s2)c1 12544242 JAGBNAIFQKOECM-IBGZPJMESA-N 470.620 5.063 0 40 JKAB CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1 12634951 ZGTICOHYBDATSB-LBPRGKRZSA-N 454.905 5.757 0 40 JKAB CCCN(CC1CC1)Cn1nc(COc2ccc(CC)cc2)n([C@@H](C)CCCC(C)C)c1=S 12659699 IEMSEXKIXMPXFZ-QFIPXVFZSA-N 472.743 7.022 0 40 JKAB CCOc1cc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCCC(C)C 12696446 FQITVDVNDDETST-BALBBAFXSA-N 492.498 6.607 0 40 JKAB CCCOc1ccc(C(=O)Nc2cccc(NS(=O)(=O)c3ccc(C)c(C)c3)c2)cc1OC 12800737 YNMDKTSFTHWELE-UHFFFAOYSA-N 468.575 5.154 0 40 JKAB C[C@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)N(c1nccs1)C1CCCCC1 12819062 KIXTYANIVKATFD-INIZCTEOSA-N 464.620 5.119 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)c1 12846060 HIWXOVMOUQEHMQ-QGZVFWFLSA-N 485.462 5.042 0 40 JKAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccc2ccccc2c1 12914202 XLQDLNXBCKZSBA-KRWDZBQOSA-N 490.547 5.137 0 40 JKAB C[C@H]1CSC(N(C(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)c2ccc(Cl)cc2)=N1 13018275 KGCIXAGMENDSRE-QMHKHESXSA-N 476.985 5.932 0 40 JKAB Cc1cccc(-c2nnc(SCc3nc4ccccc4c(C)c3Cl)n2Cc2ccco2)c1 13109922 FLYVRNJSEXPGHR-UHFFFAOYSA-N 460.990 6.697 0 40 JKAB O=C(NCCN(C(=O)c1ccc(Cl)cc1)c1cccc2ccccc12)c1ccc(Cl)cc1 13146533 CQYYPHJYNPJYEV-UHFFFAOYSA-N 463.364 6.223 0 40 JKAB COCCn1c(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)nnc1-c1ccc(Cl)cc1 13164304 IJSYMHBRXYRUDU-MRXNPFEDSA-N 489.066 5.255 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1 13306680 SZRSDNKCFHNUAW-UHFFFAOYSA-N 493.840 5.475 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 13388500 VYNBUDIGALXODJ-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500072 OHWSQCSMODGDAO-DEOSSOPVSA-N 474.609 5.059 0 40 JKAB COc1cccc(CN(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2F)c1 13502124 UTEJJDLOLJLVSP-SANMLTNESA-N 475.564 5.062 0 40 JKAB CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCCc2ccccc21 13565018 JUJINEIKLQNUJF-UHFFFAOYSA-N 459.521 5.116 0 40 JKAB c1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(CC56CC7CC(CC(C7)C5)C6)nc4c32)cc1 13643541 HNJCODYMXCXIAQ-JIXYGXIESA-N 498.630 7.322 0 40 JKAB CC[C@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)N(c1cccc(Cl)c1)S(C)(=O)=O 13712843 UCPBDZJCYRYYAB-JOCHJYFZSA-N 484.021 5.651 0 40 JKAB COc1ccc(C(=O)c2oc3ccc(NC(=O)c4ccc(Cl)nc4Cl)cc3c2C)cc1 13719492 OHIKLISIMULCFG-UHFFFAOYSA-N 455.297 5.935 0 40 JKAB biogenic CSc1nc(NCc2ccco2)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 13804903 YJPQXPSOWRKWAX-UHFFFAOYSA-N 468.648 6.216 0 40 JKAB CCOc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OCC)c(OC)c2)N2NC=NC2=N3)cc1 13811119 LFMBLQPIDQGMHY-WUFINQPMSA-N 496.567 5.297 0 40 JKAB Cn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccccc1Cl 14067792 XWKYIFANTKMAMV-UHFFFAOYSA-N 476.414 5.643 0 40 JKAB COc1ccc(OC[C@@H](O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 14251566 PHOABZBCLXWYIW-QGZVFWFLSA-N 459.999 5.254 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1NC(=O)C(C)C 14273045 OXTHPDGJCITCGC-RMKNXTFCSA-N 473.356 6.508 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c(F)c1F 14273079 GRVZLSXYLRRRHY-UHFFFAOYSA-N 458.367 5.502 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc(-c2nc3ccccc3s2)c1O 14275099 ALHQWMFTSGSVJL-UHFFFAOYSA-N 491.638 6.139 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(-c2nc3ccccc3o2)cc1 14277934 YIYNVEZRSAAFPC-ZRDIBKRKSA-N 475.331 7.714 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccccc1Br 14278644 GALDOOOUWFHYKM-VOTSOKGWSA-N 489.989 5.635 0 40 JKAB Cc1ccc(NC(=S)c2c(-c3ccc(F)cc3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)cc1 15022058 STLZUNCEHDYHGR-UHFFFAOYSA-N 493.651 7.955 0 40 JKAB COc1cc(NC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)cc(OC)c1 15778759 IOLBRBJAZXWWKN-NRFANRHFSA-N 464.909 5.318 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(C3CCCCC3)n2-n2cccc2)ccc1Br 15881944 LCSJKQVUQUOMJW-UHFFFAOYSA-N 474.428 5.240 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1cccc(Br)c1 16284463 WCGWMGREJPHXLX-UHFFFAOYSA-N 457.331 5.897 0 40 JKAB COc1ccc(C)cc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 16290991 GDVARPJNNFEAOP-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(OC)cc2)cc1 16788906 CJORFCHXDVYNCH-UHFFFAOYSA-N 479.005 5.890 0 40 JKAB Cn1c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs/c1=N\c1cccc2ccccc12 20428589 JDHUWHTYEKKGMX-QPLCGJKRSA-N 463.628 5.314 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccc(F)cc2)cc1 20452203 IUJVGHHPNQQZQN-UHFFFAOYSA-N 458.580 5.115 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c(C)c1 20456047 SVYYAZWTZGQYAS-IBGZPJMESA-N 471.022 5.414 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1OCC 20491319 SQKSLNPPFTTZRU-FQEVSTJZSA-N 465.615 6.146 0 40 JKAB Cc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c(C)c1 20492706 UYYNHOCDHCDFAH-KRWDZBQOSA-N 483.461 5.029 0 40 JKAB Clc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cnn(-c3ccccc3)c2n1 20841338 ZLSQJAORLAUWRI-UHFFFAOYSA-N 481.003 5.381 0 40 JKAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2nc(CN3CCC(C)CC3)cs2)[C@@H]1c1ccccc1OC 21135744 FVKIRZYCGQRVLO-RDGATRHJSA-N 498.693 5.102 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)N(C)Cc1cccc(F)c1 21984562 WGOUXBNPTHSOIB-KRWDZBQOSA-N 472.655 5.714 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 22429060 XLRDIIYEGZYQOY-JOCHJYFZSA-N 477.413 5.456 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 22535535 QIZYSHBFKHXEDG-JOCHJYFZSA-N 499.076 5.376 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc3ccccc3c2)cc1 22705619 DOJTXUPIQHMGGL-UHFFFAOYSA-N 469.566 5.133 0 40 JKAB CCN1CCN([C@H](c2ccc(SC)cc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 23292175 WBNNTKAOTHVGAZ-RUZDIDTESA-N 479.715 6.066 0 40 JKAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 24766893 IJHMYWPZIACNBD-HSZRJFAPSA-N 493.032 5.058 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1ccc2ccccc2n1 25390358 UYODPGANWDJKMM-JOCHJYFZSA-N 451.309 6.078 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)Nc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 26780065 HQJSCKFXLODMEU-UHFFFAOYSA-N 491.300 7.509 0 40 JKAB COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1ccccc1C(C)C 28284482 DGMYUNCWQCSKBV-UHFFFAOYSA-N 463.599 6.221 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCc4c[nH]c5ccccc45)c(C)c3cc2c1C 30819261 SMYNXXYMXQEVHM-UHFFFAOYSA-N 456.542 5.546 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]4(C)C3=CC[C@H]2C1(C)C 31494974 DTHUXXMWYWKQKX-QXZXTIJDSA-N 468.766 8.596 0 40 JKAB biogenic,in-vitro Cc1ccc(CN(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 32107069 WNXWHAKGOUXLFB-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)COc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1 32810191 NGYMHWNWYLQEKU-UHFFFAOYSA-N 468.557 5.105 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCC(C)CC4)sc3c2)cc1 33000309 GSSBNYRPXIKBNC-UHFFFAOYSA-N 469.632 5.298 0 40 JKAB CCCCCOc1ccc(-c2nc3s/c(=C/c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)cc1 33168202 RFOOHKHIXUSISV-LGUFXXKBSA-N 497.620 5.514 0 40 JKAB COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2ccc(Cl)cc2)[C@@H]3c2ccc(OC)cc2)cc1 34902770 NNFQKXFZWNMLJS-NNZRCDHMSA-N 486.999 6.794 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 35270327 MYDPOKDRJKYYCN-UHFFFAOYSA-N 467.978 5.508 0 40 JKAB O=c1c2c(ncn1Cc1ccccc1Cl)c1cc(F)ccc1n2Cc1c(F)cccc1Cl 35400543 AZHXSVIZCQXMTA-UHFFFAOYSA-N 470.306 6.033 0 40 JKAB CC(C)c1ccc2c(c1)[C@]1(CC(=O)Nc3c1sc(C(=O)O)c3-c1ccc(Cl)cc1)C(=O)N2C 36354794 RNWWSHFTMCQGNG-VWLOTQADSA-N 480.973 5.495 0 40 JKAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 38772160 NVPXZLMDTNVZJB-KRWDZBQOSA-N 480.973 5.700 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCc3nnc(-c4ccccc4Cl)o3)n2CC)cc1 40161909 RCZBPMZINZCVAZ-UHFFFAOYSA-N 469.014 5.807 0 40 JKAB CCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(OC)cc45)ccc32)c1-c1ccc(Cl)cc1 40397507 YNUVLKWTGMWSCA-UHFFFAOYSA-N 497.986 5.660 0 40 JKAB Cc1ncc(NC(=O)c2ccc(Br)o2)n1-c1nc(-c2ccc(Cl)cc2)cs1 41124334 GNZGNDFLKBJKOE-UHFFFAOYSA-N 463.744 5.565 0 40 JKAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c2ccccc2O1 41158163 YYIOIFCONJUHON-GOSISDBHSA-N 464.587 5.213 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 44903057 XFDXTXWMRABCKU-NRFANRHFSA-N 478.998 5.789 0 40 JKAB CC(C)(C)C(=O)[C@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 49908111 FQDHNMDEXZELOD-JHQCWQRCSA-N 476.576 5.401 0 40 JKAB Brc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)s1 51329948 XNCDSQTWWARRGS-BAMNPNLJSA-N 479.443 7.108 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3ccsc3c2=O)cc1C 57487716 KDQBRINBWUEGAV-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)cc1F 57488862 OZAUSFKTZUQCFA-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641765 KMEYJKFHSDGTBU-RUZDIDTESA-N 474.609 5.383 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)c(OC)c1 59294318 UOSMLTVEMIMMSX-UHFFFAOYSA-N 463.584 5.416 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)c3ccccc3F)cccc2c1Cl 59294478 NCWDAYBZXGEUDH-UHFFFAOYSA-N 463.987 5.349 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)NCCOc4ccccc4)sc3c2)c1 59474776 CRCCBMLCTFFDCZ-UHFFFAOYSA-N 477.611 5.144 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1ccc(F)c(F)c1 67216517 UHSGSEIRHDRLCA-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB CN(C)C1CCN(C(=O)c2cc(-c3csc(-c4cccc(Cl)c4)n3)n3ccccc23)CC1 96154883 SVFBOIPRMJNJAJ-UHFFFAOYSA-N 465.022 5.549 0 40 JKAB CN(C)c1ccc(-c2nc3n(c2NC(C)(C)CC(C)(C)C)CCN(C(=O)c2cccc(F)c2)C3)cc1 100473840 RQCAYZFEQOFPAI-UHFFFAOYSA-N 491.655 6.038 0 40 JKAB Cc1ccc(C2=CSC3=NC4=C(C[C@@H](C)C/C4=C/c4ccccc4)[C@@H](c4ccccc4)N23)cc1 101202156 ZVZGFNVIKJTSFU-HCIMZLTDSA-N 460.646 8.221 0 40 JKAB O=S(=O)(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccccc1Br 107214930 RVBSWHPNWQYPKE-UHFFFAOYSA-N 459.081 5.031 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccc(C)cc1 113962899 VVYMLNJAFRLNEP-RUZDIDTESA-N 464.631 5.459 0 40 JKAB CC1(C)O[C@]2(CC[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)CN1C(=O)CSC1=NCCN1 118913474 FJIROWAKFHDSJC-UATKSZQQSA-N 487.754 5.445 0 40 JKAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1ccc(Br)cc1Cl 138627961 MJFKZMIJEWZAQE-YJPXFSGGSA-N 490.781 5.129 0 40 JKAB c1cc2c3c(c1)OP(N(C1CCCCC1)C1CCCCC1)Oc1cccc4c1C3(CC2)CC4 138835971 FYKMEVOKXOBYBJ-UHFFFAOYSA-N 461.586 7.831 0 40 JKAB CCOC(=O)c1cn(Cc2ccc(Br)cc2)c2cc(C(F)(F)F)c(F)cc2c1=O 199733191 FNWUXRZAAICXLF-UHFFFAOYSA-N 472.232 5.147 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222534144 WYRZRVQTTHSDJA-MHZLTWQESA-N 477.048 5.603 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 222555947 JGKCCMYPJOPSQD-PMERELPUSA-N 498.667 5.635 0 40 JKAB O=C(NCc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 222784429 OWSGELANTLLPCC-OAQYLSRUSA-N 491.440 5.005 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 222927836 FXFIINXMOYPHEV-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223040640 FDKNRPMXZNUPEK-HHHXNRCGSA-N 492.641 5.391 0 40 JKAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C)c1ccc2c(c1)CCCC2 223069563 AFEKMYMUHPGFPR-AREMUKBSSA-N 468.663 5.320 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 223242938 VQNRDTZWZYELCF-HXUWFJFHSA-N 453.435 5.337 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 223312771 CQZCBEVHFBFNOT-HFZDXXHNSA-N 463.021 5.437 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 223345017 NEANAZUWZOWUKG-HSZRJFAPSA-N 459.030 5.530 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 223363005 VYEIKIPUVYQTMN-JOCHJYFZSA-N 461.071 5.853 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 223484042 CNHLTJFPSNVFLX-JOCHJYFZSA-N 493.475 6.020 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223756928 XGCIUWOKAABCFY-RRPNLBNLSA-N 468.626 5.734 0 40 JKAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1ccc(Nc2ccc3ccccc3c2)nc1 223912582 NTROEZHPJJUZSE-UHFFFAOYSA-N 450.567 6.725 0 40 JKAB Cc1nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)c(Br)cc1Cl 223976014 FJPSETOWGORWMP-UHFFFAOYSA-N 473.267 6.258 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 224003394 FEIFIAOOMMLTOV-GOSISDBHSA-N 499.438 6.002 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)ccc1C 224004448 MLWCLEJJNMANNA-OUTSHDOLSA-N 486.656 5.409 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 224007287 GLKKRENYGKCLBK-LJQANCHMSA-N 489.487 6.526 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccccc1C(C)(C)C 224176703 UWOBFTNSAQGSDP-JLHYYAGUSA-N 498.667 6.043 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c1 224184686 WJBBJIIDIOJIMS-XZOQPEGZSA-N 475.957 5.870 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 224218603 GUEDGEAZTOMMKE-RPBOFIJWSA-N 460.002 6.789 0 40 JKAB COc1ccc(Br)cc1S(=O)(=O)N[C@H](c1ccccc1)c1ccc(C)cc1C 224222040 GYOWFQMVJJNEOG-JOCHJYFZSA-N 460.393 5.142 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 224249447 FAWGWFZJVUZJDB-ZEQRLZLVSA-N 480.420 7.134 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 224327979 HJBDQLMTBKQFDR-XMMPIXPASA-N 473.082 5.997 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(OC)c(C)c1 224450323 JUWBLDJWJSZAKF-DEOSSOPVSA-N 466.603 5.018 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224458332 MMHHCXRXTBGIGR-MHZLTWQESA-N 474.620 5.540 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1COc1ccc(Cl)cc1 224506156 XQVLJIXRUCQVMX-UHFFFAOYSA-N 495.984 6.571 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 224514135 BZNDPPHWNAGDCG-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccncc2)c1C 224557516 DJHTYKDBPLNJEN-FTJBHMTQSA-N 469.614 5.129 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)C 224564305 WFEHNSRFZNJTKN-RUZDIDTESA-N 466.622 5.064 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224813455 TWCDBCROINJMLV-MUUNZHRXSA-N 486.656 5.464 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 224893172 RHWMHTWBMHOULW-IBGZPJMESA-N 471.022 5.284 0 40 JKAB Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(I)c1 225019136 ZVLHZKJHLKZJRL-UHFFFAOYSA-N 496.392 5.147 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccccc2)N1CCCNc1ccccc1 225050453 SOFAKBQQDZIPLR-UIOOFZCWSA-N 453.615 5.347 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225249189 RNOKPVARUOBWPG-LJAQVGFWSA-N 484.640 5.463 0 40 JKAB CC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225290261 JGTLLBZGVQVYLH-QGZVFWFLSA-N 499.445 5.004 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 225302147 GQQOOQPSULFNDF-SANMLTNESA-N 482.690 5.493 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225357901 LVNIXTKFJKPUAK-XMMPIXPASA-N 477.476 6.383 0 40 JKAB Fc1ccc(COc2ccc(CNC(=S)Nc3ccc(OC4CCCC4)cc3)cc2)cc1 225535199 HDQDMKQCBLFEBV-UHFFFAOYSA-N 450.579 6.213 0 40 JKAB C[C@@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4F)CCCCC3)cc2)C1 225545210 BBGASRXOAPFWPM-FGZHOGPDSA-N 452.614 6.023 0 40 JKAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(CSc4ccccc4)cc3)ccc21 225724262 BWHVSEHZHDQWLT-UHFFFAOYSA-N 470.641 5.566 0 40 JKAB CN1CCC(Oc2ccc(NC(=O)c3cccc(OCc4ccccc4Cl)c3)cc2)CC1 225780220 WJLAHRKNFIXKFS-UHFFFAOYSA-N 450.966 5.644 0 40 JKAB COc1ccc(CCCN2C(=O)CCc3c(C)nc([C@@H]4CCCN(C5CCCCC5)C4)nc32)cc1 257203164 AOXMFCRBTDYRTQ-HSZRJFAPSA-N 476.665 5.218 0 40 JKAB CCc1nccn1CCOc1cccc(CN2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)c1 257229041 FWLZEGWVOCQJHD-NDEPHWFRSA-N 498.067 5.201 0 40 JKAB C[C@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CC(=O)O)Cc3c(F)cccc3Cl)ccc2O1 257269987 MSHGHXNIBJNSCK-MHZLTWQESA-N 499.941 5.210 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(Cl)c(C)cc2OCC(=O)O)C1 257276754 NUYSURQDAWXDAZ-XJUOHMSHSA-N 466.361 5.253 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(F)c3F)ccc2O1 257291400 QGUCUDAXBLIJPY-HHHXNRCGSA-N 499.941 5.210 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)cc2)S(C)(=O)=O)cc1C 260832452 JQLOWHIJQVGHJM-JOCHJYFZSA-N 490.669 5.639 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1C[C@H]1CCCO1 260922707 RHLUQFSFCNBXJX-DNRSQYFGSA-N 454.599 5.177 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1C 408594124 FZGWPEVCJTVRLO-UHFFFAOYSA-N 466.994 5.723 0 40 JKAB C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1c2cccc3cccc(c23)S1(=O)=O 408611138 SBCLGTFBNPUZNZ-LLVKDONJSA-N 454.857 5.048 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2cc(Cl)ccc2C)cc1 408619328 LRPJVOQSXJAQNW-NRFANRHFSA-N 485.049 5.290 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Sc3ccccc3)cc2)CC1 408622126 MOVZKABPUOGOCB-UHFFFAOYSA-N 496.654 5.276 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C 408627002 XEEVNQCAGOBUFG-UHFFFAOYSA-N 492.641 5.279 0 40 JKAB CCCc1nc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)C(=O)O)n[nH]1 408631532 KBVGXYZKBRZFMG-NVMNQCDNSA-N 498.819 6.514 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Br)cc3)n2)c(C)c1 408693664 BOZYZPXMNIWPJQ-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CN(C)c1ccc(NC(=S)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1 408982538 YMCJIHJFCDQEDM-UHFFFAOYSA-N 487.679 6.962 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 409015663 PGEDOOYGAUUEFF-UHFFFAOYSA-N 491.440 5.482 0 40 JKAB CC(C)N1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C1=O 409021480 JSAZJGBWPDKYLZ-WSDLNYQXSA-N 472.393 7.170 0 40 JKAB COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccccc1Cl 409035151 IXJKGXYJBRXFJN-STZFKDTASA-N 464.974 5.532 0 40 JKAB CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)c2ccccc21 409118163 SQRJAJDFKCNKLG-WQRHYEAKSA-N 458.772 7.133 0 40 JKAB CCOc1ccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)cc1 409121429 WWERJTVXTOTURX-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)cn(CC(N)=O)c12 409140918 GYJFKUPFVSNOJD-OCKHKDLRSA-N 488.396 5.232 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C(=O)N1c1ccc(Cl)cc1 409194153 NMFDEUQHSKXJJJ-MFKUBSTISA-N 489.955 7.452 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 409240354 GTNPZXMWWKQMQZ-HYARGMPZSA-N 482.399 6.628 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@H](c4ccccc4)[C@@H]3C2=O)cc1C 409336215 TVNXFJSMDLXZFD-AYYXBPQESA-N 499.566 5.978 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3cc(Cl)ccc3OCc3cccc(Cl)c3)C2=O)cc1 409347255 NIVQUUVRDXKIFF-YDZHTSKRSA-N 484.404 7.117 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O 409347930 PBNGVZJDSGIBLY-XYGWBWBKSA-N 488.609 6.311 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)Nc1cccc2ccccc12 409353502 MDTUBBPZXAEANU-YZSQISJMSA-N 494.572 6.094 0 40 JKAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)c2ccccc21 409354190 ZUXFBILYYQWBQF-UCQKPKSFSA-N 455.539 5.489 0 40 JKAB COc1ccc(C(c2c(-c3ccc(C)cc3)n[nH]c2O)c2c(-c3ccc(C)cc3)n[nH]c2O)cc1 409373809 ZAZCWOMKGWYHMR-UHFFFAOYSA-N 466.541 5.684 0 40 JKAB CCCN1CCCCN(C(=O)c2ccccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562517 YOMSDQUZDKPHBU-NOZRDPDXSA-N 452.570 5.304 0 40 JKAB CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CC2CC2)Cc2cc(F)ccc21 643572594 IKFBUKLGCFLMLG-UHFFFAOYSA-N 459.650 5.085 0 40 JKAB CC(C)(C)CCN1CCCCCOc2ccc(C(=O)N3CCC[C@H]3CO)cc2Cc2cccc(c2)C1 643575845 QPWDHHLOHZKICH-NDEPHWFRSA-N 492.704 5.675 0 40 JKAB Cc1ccccc1CCNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583511 FNMSYIWMIKNESV-UHFFFAOYSA-N 484.644 5.063 0 40 JKAB COc1cccc(CC(=O)N2CCCCCCCCN(C(=O)c3ccc(C)cc3)Cc3ccccc32)c1 2037885096 YBTVBTRMNOHBOD-UHFFFAOYSA-N 498.667 6.576 0 40 JKAB Cc1ccc(Oc2cccc(N3C(=O)c4ccc(Oc5cccc(N)c5)cc4C3=O)c2)cc1C 827841 KCKILNOHJSJQHK-UHFFFAOYSA-N 450.494 6.271 0 40 JKAB CCc1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc2c1Cl 848612 PLJIYMNGSPKACN-UHFFFAOYSA-N 458.871 6.192 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1nc(-c2ccc(Cl)cc2)cs1 878227 KARZSPAEVOYMOH-UHFFFAOYSA-N 473.048 6.078 0 40 JKAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)Nc2cccc(C)c2)cc1 884096 QMZOWDLVXWNUGL-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4C[C@@H]3C)n2Cc2ccccc2)cc1 906537 AUKUAGLLLNTOOZ-NRFANRHFSA-N 484.625 5.284 0 40 JKAB Cc1sc2ncn(CC(=O)N3CCCc4ccccc43)c(=O)c2c1-c1ccc(Br)cc1 936965 ATOWUFKTMUFPTQ-UHFFFAOYSA-N 494.414 5.175 0 40 JKAB Cc1ccc(C(C)C)c(OCc2ccc(C(=O)Nc3nc4ccccc4n3Cc3ccccc3)o2)c1 999790 JLRRXJVUEAMRKW-UHFFFAOYSA-N 479.580 6.941 0 40 JKAB CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 1154764 QQJAOWZHNWOEHA-QLHZLNDWSA-N 475.544 5.287 0 40 JKAB CCOc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c(OCC)cc1NC(=O)c1ccc(OC)cc1 1223689 ZIXUWKRMGZSDEH-UHFFFAOYSA-N 490.600 6.295 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)c3ccc(OC)c(OC)c3)cc2c1 1359387 IGIGDGZABSHTLT-UHFFFAOYSA-N 484.596 5.301 0 40 JKAB CCc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(Br)cc3CC)c2c1 2079801 OHQXYHQOELZYGK-UHFFFAOYSA-N 459.387 7.041 0 40 JKAB O=C1OC(c2cccs2)=N/C1=C\c1cccc(OCc2ccc(I)cc2)c1 2084788 RTFMMUAXQOMSBP-PDGQHHTCSA-N 487.318 5.276 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OCc1ccccc1Br 2084831 PEIWVGKOVWEEJH-NDENLUEZSA-N 498.760 6.035 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccccc1Cl)N(C(C)=O)c1ccccc1-2 2104374 UFSBVZFIEPNTRL-HSZRJFAPSA-N 469.010 6.309 0 40 JKAB Fc1ccc(CSc2nc(SCc3ccc(F)cc3)c3c4c(sc3n2)CCCC4)cc1 2181005 FAXYOLWNLKRSSR-UHFFFAOYSA-N 470.635 7.433 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC(SC)=NC2=N3)cc1 2249940 VECGQIVAEPCXKX-JWQCQUIFSA-N 468.582 5.499 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nnc2-c2ccccc2F)cc1 2323927 PITCFURKXNMLCX-UHFFFAOYSA-N 470.476 5.091 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Sc2ccc(Br)cc2)cc1 2650921 NRILGNOVMJUAKZ-UHFFFAOYSA-N 483.214 6.925 0 40 JKAB Cc1cccc2c1Oc1nc(-c3ccc(Cl)cc3)nc(SCC(=O)Nc3ccccc3)c1C2 2715913 BOSJAIDABCFSKI-UHFFFAOYSA-N 473.985 6.533 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1cc(C)cc(C)c1 2715968 MQNJAEMJFJHNPO-UHFFFAOYSA-N 483.593 6.042 0 40 JKAB CC[C@H](Sc1nnc2c3cc(Br)ccc3n(C)c2n1)C(=O)N[C@@H](C)c1ccccc1 2745907 JGOMVXBDRKTCPM-UGSOOPFHSA-N 484.423 5.027 0 40 JKAB CC[C@@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)NCc1ccc(C)cc1 2969407 HLXSGHAIIFXLHS-HSZRJFAPSA-N 467.598 5.440 0 40 JKAB CC(C)c1ccc(N(C(=O)c2cccc(Oc3ccccc3)c2)c2nc3ccccc3s2)cc1 3261046 CYITVPLPHATUIS-UHFFFAOYSA-N 464.590 8.191 0 40 JKAB COc1cccc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)c1OC 3290018 VEZIRWSSAIDJJJ-QFIPXVFZSA-N 481.383 6.158 0 40 JKAB O=C(OCC(=O)N1CCCc2ccccc21)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3304008 BRHSUTINOXBUGN-UHFFFAOYSA-N 471.944 5.329 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2cc(Br)ccc2OC)c1 3331561 HEFCMMVMIQWULO-BJMVGYQFSA-N 451.748 5.502 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)n2)cc1C 3354535 LDICGEGYPVDKAZ-UHFFFAOYSA-N 450.567 6.532 0 40 JKAB COc1ccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(Br)cc3)n2)cc1 3765373 HYCYQYPOZAXELZ-UHFFFAOYSA-N 480.309 6.453 0 40 JKAB CC1(C)Cc2ccccc2C(CSc2nc3c(c(C(F)(F)F)n2)C[C@@H](C(C)(C)C)CC3)=N1 4442136 NXJCNJIFUFTABE-INIZCTEOSA-N 461.597 6.563 0 40 JKAB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2OC(F)F)n2c(nc3ccccc32)N1 4767938 QIAQQBYNGZLWAH-QFIPXVFZSA-N 453.489 5.803 0 40 JKAB S=C(Nc1ccc(Cl)c(Cl)c1)N1c2ccccc2-n2cccc2[C@@H]1c1cccnc1 5390257 KWKLKCAIOREGCV-QFIPXVFZSA-N 451.382 6.486 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3ccc(C)cc3s2)cc1 6146281 ATXMTRMKCKTREO-UHFFFAOYSA-N 467.572 5.057 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc(OC)cc2)on1 8586535 HQOBFSDJDKBHLE-UHFFFAOYSA-N 462.527 5.816 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccsc1)N(CCc1ccccc1)C(=O)Cc1cccs1 8687197 HZQILAFPVNWGBF-XMMPIXPASA-N 452.645 5.224 0 40 JKAB aggregator O=C(NC(=S)Nc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccccc1 8762057 PGIIWEOAWKNKRN-UHFFFAOYSA-N 484.624 7.814 0 40 JKAB Cc1sc2nc(SCC(=O)NCCC3=CCCCC3)[nH]c(=O)c2c1-c1ccc(F)cc1 8766845 NOCMBBBTPJLFAS-UHFFFAOYSA-N 457.596 5.198 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)cc1Cl 8810539 RVXLBCDZILMLET-UHFFFAOYSA-N 487.767 6.147 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccccc4)c4ccccc4n3)[C@H](c3ccc(OC)cc3)C2)cc1 8817163 UEHFZDVOESFKOI-LJAQVGFWSA-N 486.575 6.670 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CSc3nnc(COc4ccc(Cl)cc4)[nH]3)c2)cs1 8825665 PUFQRJABPCNCMC-UHFFFAOYSA-N 471.995 5.200 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc(OCc2ccccc2)c1 8831807 BVIHSINBUBYUTK-UHFFFAOYSA-N 466.562 6.803 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(OCc2ccccc2)c1 8832947 SMQHQZFSSFJGHD-UHFFFAOYSA-N 479.561 6.201 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 8835474 RITGKNDCUSDTQJ-UHFFFAOYSA-N 493.588 6.606 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2cc(C)ccc2C)CC1=O 8871332 XEPDISPOHKMPNK-QHCPKHFHSA-N 483.612 6.041 0 40 JKAB COc1cc(NC(=O)c2cccc3c(Br)cccc23)ccc1NC(=O)c1cccs1 8900779 XWRFARQSBYRODA-UHFFFAOYSA-N 481.371 6.177 0 40 JKAB Cc1c(C)c2ccc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4[C@@H]3c3ccc(Cl)cc3)cc2oc1=O 8918061 RQAOWPXMYCUDAF-WSHBGFIESA-N 496.003 5.337 0 40 JKAB biogenic CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccccc4Cl)o2)N3)C1 8921357 FGLGLKXWYHNGSC-LJQANCHMSA-N 457.939 5.605 0 40 JKAB CCOC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccc(Cl)c(C)c3)cc12 8974172 UWRCQVGXUXBHTM-UHFFFAOYSA-N 486.771 5.443 0 40 JKAB Cc1nc(SCC(=O)Nc2ccnn2C2CCCC2)c2c(-c3cccs3)csc2n1 8983225 YKKLKANLWMPFKF-UHFFFAOYSA-N 455.634 5.771 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)c3nnc(-c4ccc(F)cc4)o3)nnc2N2CCCC2)cc1 9117962 DJWGOUXYBSHEQQ-INIZCTEOSA-N 450.543 5.218 0 40 JKAB CCOc1ccccc1Oc1c[nH]nc1-c1ccc(OCc2ccc(F)cc2Cl)cc1O 9130735 OBIHWYJSKLIRAS-UHFFFAOYSA-N 454.885 6.345 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@H]2c2ccc(C(C)C)cc2)cc1OC 9243606 WMMVXDZFRHBCHV-GDLZYMKVSA-N 497.595 5.711 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@H]1c1ccc(C)cc1 9345047 WGWACVZMEGCAEC-UIOOFZCWSA-N 466.610 6.485 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C(C)C)cc2)N2NC=NC2=N3)c(OC)c1 9345197 JJGBWEFTVBXQRK-VSGBNLITSA-N 480.568 5.631 0 40 JKAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCc1cccc(Cl)c1 9382864 SZLOSSJPBIHNQT-UHFFFAOYSA-N 479.030 5.946 0 40 JKAB COc1ccc(-n2nc(C)c3c2NC(=O)C[C@H]3c2ccc(OCc3ccccc3F)c(OC)c2)cc1 9409770 SZSMKKVSXYTQJW-QFIPXVFZSA-N 487.531 5.390 0 40 JKAB CCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9435353 APRKODMZYCSZNG-UHFFFAOYSA-N 462.974 5.027 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 9436014 RDBAWLJIEDCXQY-UHFFFAOYSA-N 491.028 5.663 0 40 JKAB CCOC(=O)[C@@H]1CCCN([C@@H](c2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)C1 9494715 JMJTUDCRHYLANB-NOZRDPDXSA-N 476.642 5.982 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)s1 9546956 LVYBWFDFSCLSKP-UHFFFAOYSA-N 497.671 5.398 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCC[C@@H]4CCCC[C@H]43)nnc2-c2ccncc2)cc1C 9550148 GFDYVLPWSAUZKC-NZQKXSOJSA-N 461.635 5.219 0 40 JKAB CSc1nc2c3c(sc2c2nnc(SCc4c(Cl)cccc4Cl)n12)CCCC3 9575981 XZXCOTCXCRPJFS-UHFFFAOYSA-N 467.472 6.539 0 40 JKAB CCNC(=S)c1c(-c2ccc(OC)c(OC)c2)c2c3n(c(COc4ccccc4)nn13)CCCC2 9737636 MXIZDTCQCRUYQV-UHFFFAOYSA-N 490.629 5.020 0 40 JKAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-c2ccccc2)cc1 9743798 OTGVIWMTMMNOKT-KEEVHDRGSA-N 477.564 5.151 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)o2)c1 9868497 GEXLDMRWSIJFKM-UHFFFAOYSA-N 461.543 5.215 0 40 JKAB Cc1cccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)c1 10372122 CJXQGRQEWRYGQT-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB CSc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(Oc4ccccc4)cc3)sc2c1 10528860 NVTKBFAWOHCNGT-UHFFFAOYSA-N 483.618 7.053 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN(CC)CC)cc1OC 11614714 JGVSAASEEBLNCC-XMMPIXPASA-N 499.007 5.131 0 40 JKAB COc1ccccc1Oc1coc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc2c1=O 11865729 DXYWFQBBMWITIO-QFIPXVFZSA-N 483.517 5.049 0 40 JKAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)c(OC)c1 12017480 YCKZIYVRIPZFNG-VABKMULXSA-N 499.350 5.062 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2c(C)cccc2C)cc1 12252789 PGVOUTRRDBVWDB-UHFFFAOYSA-N 491.638 5.566 0 40 JKAB Oc1c(Br)cc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1Br 12311376 OQTIXXLKBDCMKB-IBGZPJMESA-N 471.152 5.906 0 40 JKAB Cc1ccc(NC(=S)NCCCN(C(=S)Nc2ccc(C)cc2)C2CCCCC2)cc1 12461647 SICORZFVMUUBRC-UHFFFAOYSA-N 454.709 6.012 0 40 JKAB COc1ccc(C2=Nc3ccc(Cl)cc3C(c3ccc(-c4ccc(OC)cc4)cc3)=NN2)cc1 12497671 XOXMPHPNKNGUTA-UHFFFAOYSA-N 467.956 6.458 0 40 JKAB COc1ccc(C2=NC[C@H](CSc3nnc(-c4ccc(OC)cc4)n3-c3ccccc3)S2)cc1 12531750 AIANZIFORUXWDF-HSZRJFAPSA-N 488.638 5.606 0 40 JKAB COc1cccc(-n2c(-c3ccccc3)cnc2S[C@H](C)C(=O)Nc2c(C)nn(C)c2C)c1 12535601 YFPVGVYEMBXCOU-GOSISDBHSA-N 461.591 5.018 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(CC)C3CCCCC3)nnc2-c2cccc(Cl)c2)cc1 12547063 PGKWUEFNVXVFHK-UHFFFAOYSA-N 499.080 6.260 0 40 JKAB Cc1csc(SCc2c(C(=O)N3CCN(c4ccccc4O)CC3)oc3ccccc23)n1 12555356 NVOOSDXWYNSSKH-UHFFFAOYSA-N 465.600 5.158 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)c2c(-c3ccc(Cl)cc3)cc3ccccn23)ccc1F 12555366 BNLCQVLJWKUYGN-UHFFFAOYSA-N 484.980 5.660 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N(C)[C@H](C)c3nc4ccccc4s3)c2)c1 12605627 ZWIWHYCDROWGNR-QGZVFWFLSA-N 465.600 5.239 0 40 JKAB Cc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2cccs2)cc1 12708591 GZWITYOJRBKONV-HSZRJFAPSA-N 489.062 5.016 0 40 JKAB COC[C@H](C)n1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)C12CC3CC(CC(C3)C1)C2 12742665 CZDBJEOXDXTXLZ-NBMUQTNRSA-N 487.641 5.470 0 40 JKAB COc1cccc(CN2CC(=O)N3C[C@@H](c4ccc(Cl)cc4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 12872781 YGQTWFRIZRWWEY-IADCTJSHSA-N 499.998 5.062 0 40 JKAB biogenic Cc1cc(C)c(C(N)=O)c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)n1 13076301 XKAOMHHIDJGHCG-RUZDIDTESA-N 494.620 5.421 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1)Nc1ccc2c(c1)OCO2 13134355 ROZYPKMJMNINPQ-UHFFFAOYSA-N 471.966 5.015 0 40 JKAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 13149894 MAINKFXBTSHIRI-UHFFFAOYSA-N 467.447 5.446 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13498236 KGHUMOFGFHLHQI-MHZLTWQESA-N 489.641 5.391 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)NCCCc1ccccc1 13525540 ZVBGQDCUIXXMQU-UHFFFAOYSA-N 470.541 5.651 0 40 JKAB Cc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)Cc1cc2cc3c(cc2nc1Cl)OCO3 13562019 BEFRVJHIMPQBBS-UHFFFAOYSA-N 493.390 6.464 0 40 JKAB Clc1ccccc1CN(Cc1ccccc1)[C@@H](c1cccs1)c1nnnn1C1CCCCC1 13564331 ASZPOQBNHQUMCG-VWLOTQADSA-N 478.065 6.685 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(CC)cc4)[C@@H]3C2=O)cc1 13757708 ZFEIGZFMWSEKRO-GSDHBNRESA-N 456.542 5.089 0 40 JKAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 14117455 HTSOWELJPZPEHV-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB COc1ccc(NC(=O)CNC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)cc1Cl 14153151 SWTPRNCDPNRLHD-UHFFFAOYSA-N 478.184 5.892 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14278867 BUVDPKYFTXLDLH-UHFFFAOYSA-N 491.330 7.504 0 40 JKAB C[C@@H](C(=O)n1c2ccccc2c2ccccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1 14608362 NYUOUROUHJNQTQ-SFHVURJKSA-N 451.492 5.664 0 40 JKAB Cc1ccc(-c2cn3c(C(=S)Nc4ccc(Cl)cc4)c(-c4ccccc4)c4c3n2CCCC4)cc1 15022053 VVXLFMGQDBOTSF-UHFFFAOYSA-N 496.079 8.161 0 40 JKAB COc1ccc(CCNc2cc(C(C)(C)C)nc3c(-c4ccc(F)cc4)c(C)nn23)cc1OC 15839998 ZPBZWTCLWBUWSC-UHFFFAOYSA-N 462.569 5.813 0 40 JKAB Cc1cc(O)c(C(=O)CCCCCCCCC(=O)c2cc(Cl)c(C)cc2O)cc1Cl 16268055 KRYYGDOEAGOICA-UHFFFAOYSA-N 451.390 7.208 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1 16284538 FMRHCOBVWFOWSW-UHFFFAOYSA-N 495.608 5.796 0 40 JKAB O=C(NCCCCCCCCCCCCNC(=O)Nc1ccccc1F)Nc1ccccc1F 16450374 PRYSDGYWYHHWJA-UHFFFAOYSA-N 474.596 6.809 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc4c(cc2Br)OCO4)N3)C1 17085914 XQDHJLRVTCYWLP-MLCYQJTMSA-N 463.397 5.244 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)c1ccccc1C(F)(F)F 17170869 WDZMJYNKICNHFL-QFIPXVFZSA-N 489.519 5.269 0 40 JKAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCc5ccccc5)ncnc4c23)CO1 19708170 QMOWRGRBFQUASY-UHFFFAOYSA-N 478.643 5.220 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccc(Cl)cc2)c(C)c1 20013335 KEWCEAYWRILFRN-QFIPXVFZSA-N 499.076 5.376 0 40 JKAB O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1sc2cc(Cl)ccc2c1Cl 20353406 POLCMJJNZYJBTA-UHFFFAOYSA-N 480.442 5.167 0 40 JKAB COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@@H]3C)cc2)cc1 20572273 VLLRQAWMMUYRLV-INIZCTEOSA-N 485.606 5.173 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2c(-c3ccccc3)csc2n1)c1ccccc1 20583303 JGPQHEMRNJPMKK-UHFFFAOYSA-N 469.591 5.968 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cccc(OC)c2OC)cc1 20970206 QCVVSLYMAIUJFU-VWLOTQADSA-N 468.557 5.544 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2Cl)CC1 21124476 SGDARZLQZBZLIE-SDNWHVSQSA-N 492.019 5.947 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccc2nsnc2c1 21595351 USASCTZSEJWNNM-UHFFFAOYSA-N 451.305 5.514 0 40 JKAB COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ncc(Cc3ccc(C)c(C)c3)s1)=C2 21797863 GGYCRRNABHOVAB-UHFFFAOYSA-N 452.963 5.941 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)cn2C 22237383 SMGZWHYGVCAVRK-UHFFFAOYSA-N 460.917 5.074 0 40 JKAB COC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 22536927 ARFBVZMQOJYHHF-ZRDIBKRKSA-N 454.935 5.221 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(C(F)(F)F)cc3Cl)o2)cc1Cl 22820018 HFWNBOBVNWHQLM-RMKNXTFCSA-N 499.341 7.107 0 40 JKAB O=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)N1CCC[C@H]1c1nc2ccccc2s1 24580599 JMHXBLJRBKWVCI-DZZUKKPASA-N 466.456 5.876 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(C(C)(C)C)cc2)cc1 27017691 FAILDTJKOFWKES-XMMPIXPASA-N 455.558 5.289 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 27584730 IZLPGTMSBMWJIA-UHFFFAOYSA-N 471.900 6.554 0 40 JKAB CCCN(c1ccc2sc(C(=O)N3CCCCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209337 KIRFKGCDVUZPLM-UHFFFAOYSA-N 456.633 5.441 0 40 JKAB CC(C)Oc1ccc(C(=O)N(Cc2ccc(OCc3ccc(F)cc3)cc2)c2ccccn2)cc1 28286838 URVASFNZRFZGAG-UHFFFAOYSA-N 470.544 6.434 0 40 JKAB O=C(NCC(F)(F)F)c1ccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)C2CC2)cc1 29076017 WVSSWMKCWWAYJL-UHFFFAOYSA-N 459.295 5.019 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=N/[N+]2=C2/NC(=O)S/C2=C\c2ccc(Cl)cc2)cc1 32594624 XKRBUMZACXPVCH-AUAXKSBWSA-O 474.993 6.106 0 40 JKAB COc1ccc(Oc2cc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)ccc2OC)cc1 32934431 FEWCOOAGGAPUNP-UHFFFAOYSA-N 463.456 5.719 0 40 JKAB Cc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2CC(=O)Nc2ccc(SC(F)F)cc2)cc1 32957738 CZRKLTZPKXZSEP-KRWDZBQOSA-N 494.567 5.789 0 40 JKAB Cc1ccn2c(=O)cc(COc3cc(NC(=O)Nc4ccc(C)c(Cl)c4)ccc3C)nc2c1 33068083 GJPYBPZIBDIHOO-UHFFFAOYSA-N 462.937 5.496 0 40 JKAB Cc1ccc(C)c(N2C(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3)SC2=S)c1 35039285 YOKJEDRZLIZDDO-OEAKJJBVSA-N 466.027 6.942 0 40 JKAB CCOc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1cccc(Cl)c1 35077809 GCHSEHAPOKEQCY-UHFFFAOYSA-N 454.817 5.852 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCC[C@H](c2nc3ccccc3s2)C1 35105646 VEFWCJOAIHRSIE-RBZFPXEDSA-N 470.392 5.545 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(CSc2ccccc2)cc1 38752987 IKZYEHTVNKFCLO-UHFFFAOYSA-N 475.595 5.427 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)c(C)c1 44899689 LXCLPZLJUUCZHI-LYZGTLIUSA-N 458.627 5.611 0 40 JKAB CC[C@@H](c1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1)N1C(=O)c2ccccc2C1=O 44928657 GVYCTSGVDUHGRZ-QFIPXVFZSA-N 499.530 5.952 0 40 JKAB C=Cc1ccc(CSc2nnc3n(Cc4ccc(CC)cc4)c(=O)c4sccc4n23)cc1 45924596 IDAUPKVJUZSGNT-UHFFFAOYSA-N 458.612 5.652 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2c(sc3ncccc32)c1=O 48988255 ZSRIHELGARRIGA-UHFFFAOYSA-N 473.023 5.499 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)Nc1cccc(Cl)c1 58960086 POHUOJTZEUSKKG-UHFFFAOYSA-N 458.292 6.200 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)C(C)(C)Oc1ccc(C(C)(C)C)cc1 59294263 XZRMYFDYDQZHKT-UHFFFAOYSA-N 458.627 7.365 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)c(Br)c1 69385697 ILYTVVDOVAFMPN-KRWDZBQOSA-N 456.167 5.308 0 40 JKAB O=C(CSc1ccc(C(F)(F)F)cn1)Nc1ccccc1Oc1ncc(Cl)cc1Cl 69644018 GXCOAOMXQWONCH-UHFFFAOYSA-N 474.291 6.325 0 40 JKAB Cc1nc2ccc(Cl)cc2cc1C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 71887393 QOCIZCQANQDDAF-UHFFFAOYSA-N 473.916 5.108 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cccc3cccnc23)cc1 85878564 NCASJEMCMWNUFR-LJQANCHMSA-N 465.461 5.163 0 40 JKAB biogenic Cc1occc1C(=O)Nc1cc(NC(=O)[C@@H](C(C)C)n2cnc3cc(F)c(F)cc32)ccc1F 89540659 KKZQOPADLOTKAE-JOCHJYFZSA-N 470.451 5.443 0 40 JKAB Cc1cccn2cc(-c3cccc(NC(=O)c4ccc(N5C(=O)[C@H]6CCCC[C@@H]6C5=O)cc4)c3)nc12 96299724 QGFNDUKHEGSZTP-ZEQRLZLVSA-N 478.552 5.242 0 40 JKAB CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 96791735 MHVHYYNMBVRZLE-QKDODKLFSA-N 486.568 5.234 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(OC)c3)C(=O)[C@H]12 100519419 FCEGSDBZPBMBJR-BAVAKQCBSA-N 491.587 5.801 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(SC)cc4)[C@@H]3C2=O)cc1 101187445 MBIOULGFXPJTOP-SDHOMARFSA-N 474.582 5.248 0 40 JKAB Cc1ccc(C2=CSC3=NC4=C(C[C@H](C)C/C4=C/c4ccccc4)[C@@H](c4ccccc4)N23)cc1 101202152 ZVZGFNVIKJTSFU-WUZNNXRZSA-N 460.646 8.221 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4ccc(O)cc4)CC3=Nc3onc(C)c32)c(OC)c1OC 102732219 YTYDTLNYYGHYBS-QRQCRPRQSA-N 462.502 5.322 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 107744942 OMDPMYUBSYVSOB-UHFFFAOYSA-N 484.493 5.790 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccccc3Cl)cc2Br)c1C 108079838 MFWOTQGPEDDVER-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccs1 108879088 ZUIMXOACTKVJSS-QZWWFDLISA-N 473.067 6.388 0 40 JKAB O=Cc1cn(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c2ccccc12 109043729 STFDPQUZSJSUSK-UHFFFAOYSA-N 457.555 5.285 0 40 JKAB CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C[C@@H]3C(=O)O[C@H](C)[C@@H]3[C@@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1 141826025 ZBGXUVOIWDMMJE-JYKPGDFPSA-N 492.591 5.630 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1OCC 215061983 CSBQICFOMYWAJD-XDHOZWIPSA-N 462.365 5.483 0 40 JKAB CCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)Nc4ccc(C(F)(F)F)cn4)c(N)c3cc2C1 215707432 CDAPMGVHPWFYJW-CYBMUJFWSA-N 462.541 6.086 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4ccccc4c3)ccc2Cl)c(C)c1 222771670 PGXWNUOVYHZELO-UHFFFAOYSA-N 479.001 5.841 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 222905510 AQOBKISENZSIRU-AWEZNQCLSA-N 487.880 6.071 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 222927889 FXFIINXMOYPHEV-CQSZACIVSA-N 455.813 5.521 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222933255 UGEUJCJBGWUMIU-INIZCTEOSA-N 465.421 5.267 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2 222939568 WUCLWVFJEYIWGL-SFHVURJKSA-N 475.054 5.275 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)N[C@H]1CC2(CCCCC2)Oc2ccccc21 223145855 ZRUJVJJJJHDJRY-IEUUHXEXSA-N 470.569 5.702 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1 223187846 RASRQHSIPNZEER-SJORKVTESA-N 495.458 5.153 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 223226736 TWAVQQDGIHFFOD-HHHXNRCGSA-N 474.670 5.313 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C(=O)Cc2ccc(Cl)cc2)cc1 223361505 USZJYZDSLNGVLN-SSEXGKCCSA-N 497.038 6.277 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1)S(C)(=O)=O 223404737 UKBWUYRZMSDVRO-UHFFFAOYSA-N 498.648 5.789 0 40 JKAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223432533 PEQLLWSDYQNRLN-HHHXNRCGSA-N 497.466 6.612 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 223594953 AEFXADCQTITUTF-RXFWQSSRSA-N 497.466 6.091 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 223704015 PCJMAQRJVQEECN-QHCPKHFHSA-N 461.071 5.605 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223814702 XCMRAGPPBTVRKC-RUZDIDTESA-N 454.630 5.780 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 223827664 UHTCOFUDNKGSDY-RPBOFIJWSA-N 458.562 5.587 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 223878009 DXOBDHPENZZVMR-GFCCVEGCSA-N 478.203 5.232 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(Sc2ccc(Cl)cc2)nc1 223917172 ZNQNTOATHMEKCE-UHFFFAOYSA-N 486.449 7.286 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223929849 CYEHLHOHEOZYPT-GOSISDBHSA-N 477.432 5.465 0 40 JKAB Cc1ccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1C 224001491 JLUVDWITHNHQFG-SFHVURJKSA-N 461.433 5.629 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccccc1C(C)(C)C 224170183 DXAFPPUSVIELDK-UHFFFAOYSA-N 492.830 7.784 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1 224357011 XJOMZVKJNNBKSB-VQTJNVASSA-N 458.450 6.206 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224382652 DFHHLMHCWASQEF-SANMLTNESA-N 493.047 5.446 0 40 JKAB Fc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224504893 UNUCPKNPARQRAO-GOTSBHOMSA-N 493.405 5.951 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1COc1ccc(-c2ccccc2)cc1 224556640 PNXNHNWLRVBXDG-UHFFFAOYSA-N 487.983 7.246 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 224641377 FPDYHTDGPMEUKN-QGZVFWFLSA-N 467.462 5.808 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)cc1 224660916 MERSVUUQXAXJBE-SVBPBHIXSA-N 468.626 6.742 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224690681 RPDADRDWUGFWLU-QHCPKHFHSA-N 479.448 5.732 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224694345 ROJKWEACLNUKSK-MUUNZHRXSA-N 491.075 6.442 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 224728379 FMRPUDWOYSMJRO-OAQYLSRUSA-N 495.845 5.061 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224760219 KSJKVTWUCRYQGV-LJQANCHMSA-N 459.055 5.607 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)c(OC)c1 224800438 HLVLWEWRGCFBCT-CLJLJLNGSA-N 470.598 5.375 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 224876514 LTOXEDDDKMXMDD-JOCHJYFZSA-N 479.448 5.569 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1 224891834 SEHIIWJURZFIIL-UHFFFAOYSA-N 485.311 5.077 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1c(Cl)cccc1Cl 224929130 PPNQSJQNHKVKQR-UHFFFAOYSA-N 477.413 5.430 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 224948801 LMJCDYPGSHROAQ-XMMPIXPASA-N 482.983 5.023 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224958400 NVPMUCZSGZJSDQ-AREMUKBSSA-N 478.633 5.391 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1cccc2ccccc12 225001693 LFWRVYGSKSYTOR-HSZRJFAPSA-N 456.630 5.681 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl 225098408 MKMVHRBWOGRDNQ-XMMPIXPASA-N 459.005 5.586 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(CC)cc1 225256880 ABEPGAQHNKVJOZ-IBGZPJMESA-N 473.455 5.278 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1 225335881 YMDJEKPRAOVIKS-JWQCQUIFSA-N 455.587 5.232 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccnc2)N1c1ccc(OC2CCCC2)cc1 225362110 NACCMETXPXMXQK-RRPNLBNLSA-N 481.625 5.766 0 40 JKAB Cc1ccccc1CSCCNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225362226 XCQNQCUCKOIYBE-UHFFFAOYSA-N 476.711 6.743 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 225524275 YYPYSOKOHBZDPT-VWLOTQADSA-N 481.061 5.268 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 225556101 IPCMQQWZJUTXCX-INIZCTEOSA-N 453.435 5.169 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)ccc1Cl 225608944 KQNHPQIUGXKPFM-OAHLLOKOSA-N 471.812 5.276 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 225684097 KKZCSAQDYAUBTJ-BTYIYWSLSA-N 469.840 5.911 0 40 JKAB CCOC(=O)c1ccc(NC(=S)N[C@H](c2ccccc2)c2ccc(C)cc2C)cc1Cl 225769042 MMCAHGWXZNJYOR-HSZRJFAPSA-N 453.007 6.210 0 40 JKAB COc1c(C(=O)Nc2ccc(Br)cc2N)cc2ccccc2c1Br 226347618 QZSVTEFBMOOYPZ-UHFFFAOYSA-N 450.130 5.208 0 40 JKAB O=C(Cc1ccc(F)cc1)OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 229780351 MCHIGPVDIFZMFE-WSSJMPPMSA-N 482.555 5.735 0 40 JKAB O=C(Nc1nccs1)[C@@H]1[C@@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)Nc1nccs1 247500150 POUUNVZHAQGZPK-CIAFKFPVSA-N 486.622 5.547 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5[C@H](O)C[C@]43C)[C@@H]2[C@]1(C)O 253390031 JPGOJQJBPLCRQP-OGYMCZJCSA-N 488.709 5.175 0 40 JKAB biogenic,in-vitro CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(C(=O)CCC2CCCC2)C1 257201276 AGZRRLYSKVFLRB-PMERELPUSA-N 476.661 5.693 0 40 JKAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1 257201613 AIIBRWVHKLJYAE-SANMLTNESA-N 455.533 5.758 0 40 JKAB C[C@@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CCc3cccc(Cl)c3)CC(=O)O)ccc2O1 257278968 OEKSZNYRXRQXOW-HHHXNRCGSA-N 481.951 5.185 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2cccc(OCCCn3nc(C)cc3C)c2)CC1 257291194 QGBJCWPAZAVNSD-UHFFFAOYSA-N 491.676 5.646 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccccc1C 408554071 BJJYVOSVPISRRX-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2Oc2ccccc2)cc(Br)c1OCC 408558358 UBQPHAZUQOISMM-UHFFFAOYSA-N 456.336 6.291 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 408561998 WRGKGXQGVDNSDO-UHFFFAOYSA-N 486.593 5.672 0 40 JKAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 408594107 FPFUPKMIBKTOLE-UHFFFAOYSA-N 493.658 5.657 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 408621275 QPGCYMWSRBPILB-RUZDIDTESA-N 478.570 5.263 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 408629522 CQCMJFRLGOAYDF-OAQYLSRUSA-N 485.049 5.290 0 40 JKAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1ccc(Br)cc1Cl 408656439 MJFKZMIJEWZAQE-LATRNWQMSA-N 490.781 5.129 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(C)c3)n2)cc1 408694588 KRFXSJRSYCQLPX-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC(C)C)cc2)cc1Cl 408695060 OVASOSCOLWTBMI-UHFFFAOYSA-N 475.035 6.202 0 40 JKAB O=C(Nc1ccccc1Cl)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408699593 VBPSTFGCXWSMJO-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1 408816625 WLJYBPDBVWVVAR-HXUWFJFHSA-N 479.360 5.162 0 40 JKAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 408907461 OOXAZPWQKBEJEP-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB O=C1NC(=O)/C(=C\c2cc(Cl)c(OCc3cccc4ccccc34)c(Br)c2)N1 408918517 LLLWYQNLUVPLDC-VCHYOVAHSA-N 457.711 5.015 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408923216 UKZPYYMMPBEEGW-SWGQDTFXSA-N 465.333 5.585 0 40 JKAB COc1ccc(NC(=O)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1 408977665 FDFIJBZXPMNTRJ-UHFFFAOYSA-N 458.568 6.739 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 408987334 WNFQQYCTVQRPAZ-QFIPXVFZSA-N 466.647 5.480 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccccc4)c(-c4ccc(Cl)cc4)c3n2)cc1 409060279 PDVSLRKUBOZRRX-UHFFFAOYSA-N 463.890 7.711 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]32)c2ccc(C)cc2)cc1 409080436 HXSTUEYLYHBFEN-NFFAYCCRSA-N 475.544 5.425 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1ccc(Oc2ccccc2)cc1 409118953 PDDSJNUHGDWWJS-UHFFFAOYSA-N 472.566 5.551 0 40 JKAB O=C(NCc1ccccc1Cl)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 409168447 RLDQGWOTEDSMFE-VWLOTQADSA-N 450.991 5.087 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2cccc(I)c2)c2ccccc2)cc1C 409179235 OBBJCEWCSAZTFG-QFIPXVFZSA-N 470.306 5.689 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C(=O)O[C@H](C(=O)c3ccc(C)cc3)c3ccccc3)c2)cc1 409181952 GZWJTLAIDMMBSW-NDEPHWFRSA-N 463.533 6.337 0 40 JKAB COc1cc(-c2nc3ccccc3s2)cc(I)c1OCc1ccccn1 409253958 WANSDWPXCLFUDH-UHFFFAOYSA-N 474.323 5.551 0 40 JKAB CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C)cc1 514269748 DMRGGIFJQTYPAR-LBNVMWSVSA-N 458.602 5.032 0 40 JKAB Cc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570434 FXPKBBUHDKCNBD-UHFFFAOYSA-N 460.662 5.735 0 40 JKAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CCC2CCCCC2)Cc2ccccc21 643581144 ACTMLWHERVXKGV-UHFFFAOYSA-N 483.697 5.003 0 40 JKAB COc1ccc(-c2nc(-c3c(C)c(C)n(Cc4cccnc4)c3C)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547204236 XXPJNVCRBGDQSO-UHFFFAOYSA-N 496.567 5.557 0 40 JKAB biogenic CC(C)(C)P(c1ccccc1[C@H](N[S@](=O)C(C)(C)C)c1cccc2ccccc12)C(C)(C)C 1857795262 YUSQSKNVFUIHQG-UTONBFNKSA-N 481.686 7.685 0 40 JKAB O=C(NC1CCCCC1)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 674935 ICSMPQJWGIKGEM-GJZGRUSLSA-N 471.321 5.368 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)Nc2cccc(Cl)c2)c1C 871469 AQQSQAJLGPHITJ-UHFFFAOYSA-N 458.923 5.010 0 40 JKAB CCOc1cc(NC(=S)Nc2ccc(CC)cc2)c(OCC)cc1NC(=O)c1ccco1 928862 SBYKHVJLQOVCLO-UHFFFAOYSA-N 453.564 5.701 0 40 JKAB COC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)nc3sc(-c4ccccc4)cc23)c1C 1017579 GAQWNBFLPUUSLM-UHFFFAOYSA-N 451.573 5.373 0 40 JKAB Cc1cccc2cc([C@@H]3CC(c4ccc(Br)cc4)=NN3S(C)(=O)=O)c(Cl)nc12 1303057 ARTWQJLKXSTNCS-SFHVURJKSA-N 478.799 5.070 0 40 JKAB Cc1cccc(C(=O)N2CCc3cc(-c4nc(NC(=O)c5cccnc5)sc4C)ccc32)c1 1354530 VDHXCKRBSLWNOW-UHFFFAOYSA-N 454.555 5.277 0 40 JKAB Cc1cccc(Oc2coc3cc(OC(=O)c4ccccc4Br)ccc3c2=O)c1 1904805 FKYJLDGEUTZDDQ-UHFFFAOYSA-N 451.272 5.875 0 40 JKAB O=C(N[C@@H](OC[C@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccc(Br)cc1 2140243 VOUZVBHUPLKNBV-KYJSFNMBSA-N 498.676 5.156 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)ccc12 2147743 SIHHJWBOWAQHNU-QHCPKHFHSA-N 490.556 5.268 0 40 JKAB biogenic CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)cc(CC)c12 2152036 UPTSBXZTLZQDGV-FQEVSTJZSA-N 451.519 5.054 0 40 JKAB biogenic CCCCCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2cccc(OC)c2)c2ccccc21 2183560 DTQOUCRPFIRZDO-RBISFHTESA-N 470.613 6.789 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1ccc2c(c1)Cc1ccccc1-2 2189261 LTOSVARGYIRJNP-UHFFFAOYSA-N 489.600 6.393 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2369265 CGMOCUIQRWLRCT-JOCHJYFZSA-N 490.006 5.039 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)no1 2625933 CDFLYMAHTRLFTQ-UHFFFAOYSA-N 460.346 5.268 0 40 JKAB C[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)N[C@@H]1CCCc2ccccc21 2641221 GHSPACGDBBSTSG-SUMWQHHRSA-N 470.019 6.279 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)C1(c2cccc(F)c2)CCCC1 2659408 ARDRSNZRRUQBNY-UHFFFAOYSA-N 476.642 7.493 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(-c2cccc(C)c2)c1-c1ccc(OC)c(OC)c1 2733399 KETRIDGBTXDBDS-UHFFFAOYSA-N 458.558 6.112 0 40 JKAB O=C(Oc1ccc2cc(C(=O)NCc3ccccc3)c(=O)oc2c1)c1ccc(-c2ccccc2)cc1 2887461 BBHUNQAFFKCZPI-UHFFFAOYSA-N 475.500 5.609 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3ccccc3OC)cc2)sc(C)c1C 2888089 AUESQXCUGOALTH-INIZCTEOSA-N 496.585 5.209 0 40 JKAB CN(C)c1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(N(C)C)cc5)o4)cc3)o2)cc1 3177469 USAMDBBNHXIKHB-UHFFFAOYSA-N 452.518 5.253 0 40 JKAB COc1ccccc1C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccccc1 3220115 CGYJDIKISUJRMY-UHFFFAOYSA-N 450.585 5.107 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccccc2Br)c2ccccc2)c1 3224453 XEZKAYJCVWUMNA-OAQYLSRUSA-N 452.304 5.189 0 40 JKAB O=S(=O)(c1cccs1)N(Cc1ccccc1)C[C@@H](O)COC(c1ccccc1)c1ccccc1 3230957 HOAVSXLXODFPKX-RUZDIDTESA-N 493.650 5.106 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nnc2-c2cccc(Cl)c2)c1 3239588 VYPVFQYBPKMHAM-UHFFFAOYSA-N 491.060 6.738 0 40 JKAB O=C(COC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)Nc1ncc(Cl)cc1Cl 3311890 VRGIPFKPUKDGEZ-UHFFFAOYSA-N 484.748 5.151 0 40 JKAB Cc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)c(C)c1 3314495 GDEZHVBRGIQQHP-NRFANRHFSA-N 461.867 6.512 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(C(F)(F)F)cc1 3315869 STNTYCCCGNHMOU-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB COc1ccc(-c2csc(NC(=O)CCCOc3cccc(Br)c3)n2)cc1OC 3359303 IDXGGRWDHWCMGL-UHFFFAOYSA-N 477.380 5.388 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCC4)cc1C 3363933 FHLPTIJIMUSLHT-QGZVFWFLSA-N 468.644 5.026 0 40 JKAB Cc1ccccc1OCC(=O)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3655404 FXIQTMAMGXUAGD-UHFFFAOYSA-N 464.315 5.752 0 40 JKAB CCOc1ccc2nc(Cl)c([C@@H]3CC(c4ccccc4)=NN3C(=O)CCCC(=O)O)cc2c1 4112647 ZSEXKSGQCALTKW-QFIPXVFZSA-N 465.937 5.220 0 40 JKAB O=C1CS[C@H](c2nn(-c3ccccc3)cc2-c2cc3ccccc3oc2=O)N1Cc1ccco1 4167172 OKTOSNVIDFFNSR-RUZDIDTESA-N 469.522 5.013 0 40 JKAB aggregator S=C(Nc1ccccc1)N1CCC(CCCC2CCN(C(=S)Nc3ccccc3)CC2)CC1 5069008 BRHCQFZXBGKNDT-UHFFFAOYSA-N 480.747 6.375 0 40 JKAB C1=C(c2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 5856455 HIGGIZGZNWCSID-WRVRXEDSSA-N 492.615 6.814 0 40 JKAB COc1ccc(-c2csc(N(Cc3ccccc3)C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1 6075341 SBISWVATXZQBQE-UHFFFAOYSA-N 456.611 6.963 0 40 JKAB CCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N4c5ccccc5Sc5ccccc54)c(N)c3cc2C1 8416874 DOTDGMGLJRCPQR-GOSISDBHSA-N 499.705 7.863 0 40 JKAB COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)noc1-2 8592945 ADVOXDFVMFVIFB-UHFFFAOYSA-N 462.937 5.216 0 40 JKAB Nc1c(C(=O)NCCc2c[nH]c3ccccc23)sc2nc(-c3cccnc3)cc(C(F)(F)F)c12 8748716 UGSJKJKBDSTHJX-UHFFFAOYSA-N 481.503 5.413 0 40 JKAB CCCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC 8845252 CLNUBFWLILHUDR-HHHXNRCGSA-N 487.556 5.617 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OCc4ccccc4Cl)cc2)N3)C1 8919672 XHSCKKVYEALVMC-KBMIEXCESA-N 495.088 7.951 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4cccs4)cc2)N3)C1 8923401 FHELRMVYYXGKEB-HXUWFJFHSA-N 453.589 5.224 0 40 JKAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(F)cc4Cl)ccc3o2)c1 9189831 UNUSISWNDBVQNS-UHFFFAOYSA-N 455.898 5.423 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 9226594 NVZNBNTXJFWXJY-UHFFFAOYSA-N 457.715 5.097 0 40 JKAB CCCN(CCC)C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238805 KALYUNLHRRRYAA-PMACEKPBSA-N 456.015 5.006 0 40 JKAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 9238929 CSYHOGBCZPJKNQ-QZTJIDSGSA-N 497.930 5.055 0 40 JKAB C[C@H](OC(=O)c1ccccc1C(=O)c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9284558 LVFKCLBVCQZAQL-AWEZNQCLSA-N 475.850 5.774 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c(Cl)c1 9307435 LFANLHVPOFEYJR-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc3ccccc3c2)cc1 9391292 OBJCWGDYFXMYNY-HHHXNRCGSA-N 483.564 5.684 0 40 JKAB COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccccc3Oc3ccccc3)nc12 9402696 XZOZPYFJSDJJRB-UHFFFAOYSA-N 481.577 6.648 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)CC1 9501291 AGCOSWJDBRSOEH-UHFFFAOYSA-N 495.535 5.228 0 40 JKAB O=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)NCc1ccc(Cl)cc1Cl 9665527 JFBQFZIUMWASRA-UHFFFAOYSA-N 476.958 5.475 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)o2)c1 9792942 XUGXOJQRVJRZBZ-QGZVFWFLSA-N 466.613 5.638 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c(F)c1 9793521 PZEUWEDQSWORLS-UHFFFAOYSA-N 472.973 5.786 0 40 JKAB Cc1cc(Oc2coc3cc(OC[C@H](O)CN4CCCCC4)ccc3c2=O)cc(C)c1Cl 9833277 GCHXUELHYMUYPT-GOSISDBHSA-N 457.954 5.081 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nnc(-c3ccc(Cl)cc3)n2N)cs1 9866934 WFSZIMGAALRWPN-UHFFFAOYSA-N 485.038 5.363 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)CSc3nnc(C4CC4)n3C)n(-c3ccccc3)n2)cc1C 9884695 WJKXEKJIDFVCCL-UHFFFAOYSA-N 472.618 5.201 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4F)ccc3o2)cc1Cl 9892797 VYQMOFLYHDDQHO-UHFFFAOYSA-N 455.898 5.423 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cc2ccccc2o1 9906533 TVQLROZOFBVQGI-UHFFFAOYSA-N 492.354 6.130 0 40 JKAB CC(C)n1ncc2cc(NC(=O)c3ccccc3SCC(=O)NCC3CCCCC3)cnc21 10216188 HWFXJBKTCXCQSP-UHFFFAOYSA-N 465.623 5.053 0 40 JKAB Cc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)C(C)C)cc3)sc2cc1C 10253728 WINOPGWGMXMYMX-UHFFFAOYSA-N 479.627 5.337 0 40 JKAB Cc1cc(C(=O)NCCSCc2ccc(Cl)cc2)ccc1NS(=O)(=O)c1ccccc1 10315216 CBCVWBOPZOODPR-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10337054 XUKHMJSQOPOZIG-UHFFFAOYSA-N 497.831 6.174 0 40 JKAB O=C(O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)C1C[C@@H]2CCC[C@H](C1)C2=O 11137477 JGCBXYBZVQYVKP-QOPFVKLFSA-N 459.464 5.324 0 40 JKAB O=C(c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc([C@@H]2C[C@H]2C(=O)c2ccc(F)cc2)cc1 12338532 DQPSWZARSINVRR-NEWJYFPISA-N 463.346 6.561 0 40 JKAB O=C1CCCN1c1ccc(S(=O)(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccc(F)cc2)cc1 12374542 FXZUCHPRHKUINH-UHFFFAOYSA-N 482.621 5.364 0 40 JKAB Cc1cc2c(c(SCC3=Nc4ccccc4C(c4ccccc4)(c4ccccc4)O3)n1)C(=O)OC2 12446761 LVXAHNKHFDVJNF-UHFFFAOYSA-N 478.573 6.205 0 40 JKAB C[C@@H](SCC(=O)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1)c1nc2ccccc2[nH]1 12560063 YNBQGANATYCDFA-CYBMUJFWSA-N 463.588 5.004 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1ccccc1C(F)(F)F 12590571 CKNPUSLVRYWEFF-UHFFFAOYSA-N 489.906 5.789 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1cccc(F)c1 12638015 VHJNCTMXVYPYHD-AREMUKBSSA-N 492.522 5.183 0 40 JKAB COc1ccc(-c2nc(C(=O)Nc3nc(CN4C[C@@H](C)C[C@H](C)C4)cs3)cs2)cc1OC 12731393 KQBNDHJYVIXCKM-GJZGRUSLSA-N 472.636 5.014 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)NCc3ccco3)n2[C@@H]2CCCC[C@@H]2C)cc1 12784643 HVPWRVJSIBQYPR-CSODHUTKSA-N 454.596 5.095 0 40 JKAB CC[C@H](C)c1ccc(-n2c(SCc3nc(-c4ccccn4)no3)nc3ccccc3c2=O)cc1 12918787 PSWYMDPSMBSCQJ-KRWDZBQOSA-N 469.570 5.637 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCc2nc(-c3ccccc3C)no2)c1 13038373 QGWTTYDGOAUDSK-UHFFFAOYSA-N 489.553 5.141 0 40 JKAB O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13096678 FNXIDUDCWNBBSL-ZZXKWVIFSA-N 463.809 5.135 0 40 JKAB COc1ccc(Cn2c(SCc3ccccc3)nc3cc(OC)c(OC)cc3c2=N)cc1Cl 13394813 UCFGKHRDQGKYJK-UHFFFAOYSA-N 482.005 5.536 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498997 MSXQLJCLOAXOPN-VWLOTQADSA-N 490.627 5.425 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499564 RMSKFASFULFPKS-MHZLTWQESA-N 484.648 5.790 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13501087 RGLUMENVEXNIGX-VWLOTQADSA-N 476.669 5.923 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 13511409 ILZANGSWKGGKFD-NJDAHSKKSA-N 473.743 5.698 0 40 JKAB COc1cc(/C=C2\Sc3ccccc3NC2=O)ccc1OCc1ccc(Cl)cc1Cl 13522614 IBHZGNVSOZPUGE-JJFYIABZSA-N 458.366 6.666 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C(C)C)cc2)c1 13759454 TVMSPGBJKIHRHV-AZGAKELHSA-N 477.402 6.823 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1cc2ccccc2o/c1=N\c1ccccc1 13895110 ZPTVMZRCTUFJHT-HYOGKJQXSA-N 473.557 7.194 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 13928605 JJMLHMWGULMJBU-MTJSOVHGSA-N 468.734 6.026 0 40 JKAB CC(=O)Nc1nc(-c2cccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)c2)cs1 13946303 HCDMBGNWIONXOI-JXMROGBWSA-N 498.391 6.987 0 40 JKAB C[C@H](Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)C(=O)Nc1ccc2c(c1)OCO2 14092725 ZOZKYRYBDMOVAZ-VIFPVBQESA-N 486.427 5.818 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c1Cl 14272965 FIWHECLEYJTDOI-UHFFFAOYSA-N 461.094 6.953 0 40 JKAB CC1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2Cl)CC1 14273673 GWVZGZMQXGHHFY-UHFFFAOYSA-N 463.792 7.395 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)c3)nn12 14279041 TYANCMIZUAZQIU-ACCUITESSA-N 489.988 6.289 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccc(Cl)cc1Cl 14492960 FIWMUXAPQDIDRT-UHFFFAOYSA-N 455.798 5.964 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3cccs3)on2)cc1Cl 15833067 QDMMYYYUVZDGLT-UHFFFAOYSA-N 478.913 6.295 0 40 JKAB O=C(CSc1ccccc1C(=O)NC(c1ccccc1)c1ccccc1)NC1CCCCCCC1 16045010 LAJTTXYZJUPIOW-UHFFFAOYSA-N 486.681 6.527 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4ccc(Cl)cc4Cl)c3)nc2c1 16610739 PLMAQWLGDMJZLE-HNNXBMFYSA-N 469.368 7.333 0 40 JKAB COc1ccc(OC)c(Nc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)s2)c1 16740027 YPZDQPDIPVDLHF-UHFFFAOYSA-N 471.391 5.337 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3sc4ccccc4c3Cl)n2)cc1Br 17197378 CXXXVLUSPGDADC-UHFFFAOYSA-N 479.808 6.702 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)Nc1ccc(F)cc1 17201030 JUFFXKJKLYPBOR-UHFFFAOYSA-N 478.936 5.390 0 40 JKAB Cc1cc(C)cc(N(C(=O)Cn2c(C)csc2=O)c2nc(-c3ccc(F)cc3)cs2)c1 17345867 JXQDOZUXZGWENP-UHFFFAOYSA-N 453.564 5.463 0 40 JKAB Cc1cccc(OC(=O)c2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)c1C 17988180 OACZOZGNZUJLST-QYVRTBTHSA-N 499.566 5.919 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccc2Cl)c1 20037275 TVYJINFLISHNEM-QFIPXVFZSA-N 454.979 5.257 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccc(OC)cc1 20107294 JHYIQFKGVQXJAW-XMMPIXPASA-N 487.021 5.196 0 40 JKAB O=C(c1ccc(Cl)cc1)N1C(=S)C(c2ccc(Br)cc2)=NC12CCCCCC2 20152278 VQQRGTSHFJZWRA-UHFFFAOYSA-N 475.839 6.426 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccc(C)c(Cl)c2)cc1 20236494 BAPFAUCXSJJBSI-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1 20722445 BKORCBPCOSCNAL-RUZDIDTESA-N 486.959 5.449 0 40 JKAB Cc1ccc2nc(COc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)cc(=O)n2c1 21100552 JZSCXEVMIIIFEA-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB CCn1c(SCC(=O)NCC(C)C)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 21498470 NYFKCRDERUVBTR-UHFFFAOYSA-N 459.619 5.353 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 21548954 GSYZQTKLYNWVMX-UHFFFAOYSA-N 462.786 5.465 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(I)cc1F 21595698 SFKGXJYSTOASPF-UHFFFAOYSA-N 455.311 5.524 0 40 JKAB Cc1cc(C(=O)COC(=O)c2csc(-c3ccsc3)n2)c(C)n1C[C@H]1COc2ccccc2O1 21998519 CJKZWELQEHXYSN-SFHVURJKSA-N 494.594 5.170 0 40 JKAB COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCc1ccc(F)cc1 22110708 YREVINOYNMLXJF-UHFFFAOYSA-N 466.538 5.087 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccc(Cl)cc2C)cc1 22325148 WZUQQJMRLUMLAE-XMMPIXPASA-N 483.033 5.346 0 40 JKAB CCN(CC)C(=O)[C@H]1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1 22358301 UOPZGBKCQNVSIP-SFHVURJKSA-N 487.560 5.262 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc5ccccc5cc4OC)cc3)nc2c1 22530293 ANTATJRYRZZKKX-SFHVURJKSA-N 450.538 7.422 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(C(C)(C)C)cc4)cc3n2)cc1 22568718 JVFILKMGHITMQJ-UHFFFAOYSA-N 461.009 6.966 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)c(C)c4)cc3n2)cc1 22571689 LVSBVKKVCXFDBZ-UHFFFAOYSA-N 462.981 6.051 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc(Cl)c(Cl)c2)cc1 22757594 VVAQOZFGAMQMGL-UHFFFAOYSA-N 497.205 7.324 0 40 JKAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3nc(-c4ccc(Br)s4)ns3)oc2c1 32593815 NMPWEQHTQRMGKS-UHFFFAOYSA-N 462.350 5.005 0 40 JKAB Cc1ccc(NC(=O)Cn2c([C@@H](C)NC(=O)c3ccc(Cl)cc3Cl)nc3ccccc32)c(F)c1 32888246 ZLFFUYCITAOQSX-OAHLLOKOSA-N 499.373 5.920 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)o1 33712832 VRUUMUOZDDMDJP-JAIQZWGSSA-N 470.934 5.364 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4oc(-c5ccc6ccccc6c5)nc4c3)o2)cc1C 34836069 QYBBMRUCZSKICR-UHFFFAOYSA-N 458.517 7.777 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(Cl)cc1 36245391 KUUIDCFEOOHEDV-UCQKPKSFSA-N 462.958 5.088 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C(C)C)cc2)cc1 38755185 IWLUYMJEPWSCKF-IBGZPJMESA-N 452.576 5.325 0 40 JKAB Cc1cc(NC(=O)CSc2ncc(-c3ccc(Cl)c(Cl)c3)n2-c2cccc(Cl)c2)no1 44087407 MGCFAYBUSHNPGA-UHFFFAOYSA-N 493.803 6.527 0 40 JKAB CC[C@@H](NC(=O)c1ccc(OCc2c(C)noc2C)c(OC)c1)c1nc(-c2ccccc2)c[nH]1 48302765 DLRVZJCLMARIQP-OAQYLSRUSA-N 460.534 5.150 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(C)c(Cl)c2)cc1 48991057 KSLLCXBSASIDSU-UHFFFAOYSA-N 464.996 5.186 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317285 SVEFTOUCFYMKKW-UHFFFAOYSA-N 471.665 5.174 0 40 JKAB O=C(Nc1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1)c1cccc2ccccc12 59461285 MRAUERBAMIMUKJ-UHFFFAOYSA-N 495.456 8.301 0 40 JKAB O=C(COc1ccccc1Cl)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 59557277 VSINMADOEOQEDH-UHFFFAOYSA-N 470.400 5.333 0 40 JKAB Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)CN(Cc1cccc(C(F)(F)F)c1)CO2 61997683 LBSCMUSFAAVURG-UHFFFAOYSA-N 451.444 6.139 0 40 JKAB biogenic COc1ccc(Cn2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccsc3c2=O)cc1 67689854 IGFFDTUYBWKYNH-UHFFFAOYSA-N 479.627 5.369 0 40 JKAB Cc1cc(Br)ccc1NC(=O)[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 69351881 BNNKLUFJQAACIU-QGZVFWFLSA-N 456.167 5.308 0 40 JKAB Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)NC4CCCCCC4)CC3)n2)cc1 71326329 KOXQLLJWZYTJMV-UHFFFAOYSA-N 459.594 5.162 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(C(C)C)cc2)cc1 71328023 SOQAKMYYZJXWPO-UHFFFAOYSA-N 451.636 6.298 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@@H]2CCCN2C(=O)OCc2ccccc2)cn1)C1CCCCC1 72215677 OSAFVIDPCUGXGJ-DEOSSOPVSA-N 479.621 6.630 0 40 JKAB COC(=O)c1ccoc1COc1cccc2c1N(C(=O)c1ccc(F)cc1Br)CCC2 83897531 MTAXNOPKJGSHPG-UHFFFAOYSA-N 488.309 5.140 0 40 JKAB c1ccc([C@H](c2cccc3c2Cc2ccccc2-3)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 90751335 YTPMLDKRXNZRHO-KXQOOQHDSA-N 498.669 9.424 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@@]21C 95869693 MMDZLOYYVBYGCO-MHTDWNNASA-N 456.677 8.401 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2cc(O)ccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(C(=O)OC(C)(C)C)CCO3 95951345 WFORCHVDLCVSPP-LONWNBDUSA-N 473.610 5.373 0 40 JKAB Cc1ccc(C2=CSC3=NC4=C(C[C@H](C)C/C4=C/c4ccccc4)[C@H](c4ccccc4)N23)cc1 101202143 ZVZGFNVIKJTSFU-MKCSXATPSA-N 460.646 8.221 0 40 JKAB COc1cc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(O)=C32)cc(OC)c1O 102759726 HKVMPKIOWONBOC-MPBGBICISA-N 468.897 5.075 0 40 JKAB C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2[C@H]2CC(c3ccc(-c4ccccc4)cc3)=NN21 106938240 GEVVGYVBVICDAI-PXJZQJOASA-N 495.420 7.533 0 40 JKAB CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118916557 FPBODWXATDKICU-PCVOWKENSA-N 484.809 9.520 0 40 JKAB Cc1c(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)ccc(Br)c1Cl 138564766 AKIPSLJPKUVSBQ-UHFFFAOYSA-N 472.766 5.725 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccccc4)C3=O)cc2)c1 214050926 SDDQNNAJHZRZPX-HZHRSRAPSA-N 458.539 5.249 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)cc1 214476154 HQUKYNUJHLLBGJ-AFUMVMLFSA-N 472.997 6.888 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cc(C)c(Br)c(C)c1)[C@@H](C)C(=O)NC(C)(C)C 222699566 MGXRLAHSWNIZLM-IBGZPJMESA-N 489.454 5.085 0 40 JKAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223241065 BJCYADAYLONDLE-YADHBBJMSA-N 473.067 5.403 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223430897 DZAMDPOJVJPYNP-RRPNLBNLSA-N 483.641 5.120 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1cccc2ccccc12 223449984 IKIISYMTXHRJHZ-LJAQVGFWSA-N 482.599 5.688 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 223576607 CJTZHMQGEXOCMC-NEKDWFFYSA-N 491.075 6.054 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 223684829 OPNFEYXSINWIAF-XMMPIXPASA-N 487.402 5.451 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224078837 HYIPXFJDOUJKOC-IBGZPJMESA-N 459.055 5.092 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1c1ccccc1 224176071 YJUMFHMIOKVXKO-XZOQPEGZSA-N 475.415 5.812 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1C 224259475 FEDHXYGBELFACL-SVBPBHIXSA-N 467.642 5.737 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 224445967 YACZQVLADUNLKG-PKTZIBPZSA-N 459.502 5.356 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1cccc(OC)c1 224591899 MIJQIFWQKSOGSW-UHFFFAOYSA-N 495.019 5.597 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)c1 224729185 GWDHQOBOQRWTPP-FQEVSTJZSA-N 456.627 5.234 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 224736424 QYDSXBOJOZTZLP-JOCHJYFZSA-N 465.034 5.292 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)c1 224833335 JESHWEGHGNOUTC-CLJLJLNGSA-N 470.598 5.375 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 224848196 HETKJUPTTPTHOJ-AREMUKBSSA-N 495.088 5.738 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1ccco1 224863403 CRVBMPLYWLORDM-ZEQRLZLVSA-N 479.005 5.677 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 224863435 PSYLUNQZQPVSIE-VWLOTQADSA-N 483.439 5.701 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224867163 MULJMKBSGNTLNI-HHHXNRCGSA-N 493.047 5.446 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccccc1 224904086 OEBUHVSJVWAREY-AREMUKBSSA-N 495.088 5.987 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 224910857 QSTZITJVUUUVEN-QFIPXVFZSA-N 463.043 5.020 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224911986 VZXAJUGHKFLKKB-ZDUSSCGKSA-N 476.231 5.786 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225037277 YABWAPXHOCALHO-MRXNPFEDSA-N 483.461 5.179 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 225056507 INDJINRJRKAZAV-AREMUKBSSA-N 497.466 6.009 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)C 225065649 NBGZAJWFTVLKRB-SANMLTNESA-N 464.650 5.754 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)ccc2C)cc1 225146618 OPHSWECRSGSJHG-UHFFFAOYSA-N 495.626 5.314 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225281712 YCTUYOSANMJIQE-ZIAGYGMSSA-N 490.258 6.175 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 225314295 PRAXPSHLIMQLHM-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 225327753 VPRAUNYOFIUEQJ-QFIPXVFZSA-N 481.489 5.950 0 40 JKAB COc1cc2c(cc1OC)-n1cccc1[C@H](c1ccc(NC(=O)c3cccs3)cc1)CC2=O 225381695 PUHNSGVUTCAZHE-SFHVURJKSA-N 458.539 5.527 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 225410160 QZFVFQUMTARTKT-UHFFFAOYSA-N 485.049 5.285 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 225463655 VOJOXMPRMWMOOI-HHHXNRCGSA-N 460.593 5.315 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225571396 XRHYZUWJWUCUOX-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 225638674 SRQQTKHRCCBPMS-HHHXNRCGSA-N 477.048 5.782 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 225644202 VIROCXCAJGZQSF-QGZVFWFLSA-N 472.994 5.257 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225760621 YXENWBVJHRINCQ-NDEPHWFRSA-N 456.630 5.258 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 225803562 BBNHSBOMGCWRFX-GOSISDBHSA-N 471.022 5.811 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1)S(C)(=O)=O 225826833 COEMVNKBCQUISB-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB Cc1ccccc1C1(NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)CCCC1 225865583 YRZCJLSAQCYGSH-UHFFFAOYSA-N 470.682 7.279 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C(C)C)ccc2Cl)c1 408544725 IZPZMUNFRNKMPU-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB Cc1ccc(COc2ccc(CNc3ccc(Br)c(Cl)c3)cc2Cl)cc1 408554424 DWHNMHGAJZZATL-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@H](C)CCc2ccccc2)cc1NC(=O)c1ccc(Cl)cc1 408586220 MNOMBOBTDILVQA-GOSISDBHSA-N 487.021 5.291 0 40 JKAB COc1cc(C(=O)Nc2ccc(Br)cc2C(C)C)ccc1OCc1ccccc1 408623362 SRFVTUOHZIYGIG-UHFFFAOYSA-N 454.364 6.412 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cc(Cl)c1OC 408634048 RJNWCPBBIIUTPT-LSCVHKIXSA-N 492.937 5.032 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)O)o1 408634140 RLFBHYHIBZPLFC-ODLFYWEKSA-N 489.336 6.530 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 408679274 VTARLCHHSBELHB-UHFFFAOYSA-N 484.914 7.013 0 40 JKAB CC(C)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408693870 ADIDCMRZBACFRS-UHFFFAOYSA-N 494.560 6.259 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)nc1-c1ccc(F)cc1 408697024 DRLWZXBYISLUAZ-UHFFFAOYSA-N 475.738 6.594 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(Br)cc2)cc1 408699281 SPPLFVDEXNKEOD-UHFFFAOYSA-N 499.368 6.111 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(Cl)cccc2Cl)C1 408700340 DIOLRZKHZFQULT-MRXNPFEDSA-N 485.433 5.165 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2cccc3ccccc23)c1 408724068 DNSOFDZCOVHSRH-UHFFFAOYSA-N 471.482 7.272 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2C)N[C@@H]1c1cccc(Cl)c1Cl 408990138 MUAOMVOSSZWUMB-OAQYLSRUSA-N 492.428 5.511 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C1=O 409011813 HVAZIYUVLBXHGC-OTGIAGGSSA-N 464.356 6.002 0 40 JKAB O=C1Nc2ccccc2S/C1=C\c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl 409098857 QVKFJBVVCGQHRM-FBHDLOMBSA-N 462.785 7.311 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4c(C)cccc4C)C3=O)o2)cc1 409155057 LIJBBMXVRQQYMV-LPYMAVHISA-N 474.538 5.441 0 40 JKAB Cc1cccc(COc2ccccc2C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1 409160375 HMHCVJQMMDRBHW-HSZRJFAPSA-N 451.975 6.034 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 409165667 ANVOUOGJFOKTFN-UHFFFAOYSA-N 454.596 5.048 0 40 JKAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409177679 BWYJSMMHLSIRAK-YCWQJBQDSA-N 493.651 6.621 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1CCc1ccccc1 409202380 SEOVXUGMFYKGBN-DIBXZPPDSA-N 465.574 6.698 0 40 JKAB COc1ccc(-c2nc(NC(=O)CCC(=O)c3ccc(C)cc3)sc2-c2ccc(OC)cc2)cc1 409204596 AVIDDHPNHYHDNY-UHFFFAOYSA-N 486.593 6.404 0 40 JKAB CCc1cccc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 409234861 NKRGYJDOMKSXOQ-FQEVSTJZSA-N 464.631 5.422 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1C 409343080 HZPSVGSQUWLOGY-UHFFFAOYSA-N 479.433 5.345 0 40 JKAB CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409386582 VEXGEADISVASMV-UHFFFAOYSA-N 455.342 5.054 0 40 JKAB Cc1ccc(CN2CCC[C@H]2c2csc(NC(=O)c3ccc(Br)cc3)n2)c(Cl)n1 585294418 FAQVPRIMUQNKDN-SFHVURJKSA-N 491.842 5.852 0 40 JKAB O=c1oc2ccccc2c(O)c1-c1c(-c2ccc3c(c2)OCCO3)oc2c1c(=O)oc1ccccc12 604405464 TZORCENTUMXCSS-UHFFFAOYSA-N 480.428 5.456 0 40 JKAB biogenic COc1cccc(NC(=O)c2ccc3c(c2)CN(C2CCOCC2)CCCCCCCN3C(C)=O)c1 643576340 XQUBNCARWGLBFP-UHFFFAOYSA-N 493.648 5.246 0 40 JKAB Cn1cc(-c2ccc3c(c2)OCC[C@H]2CN(C(=O)Nc4cccc(Cl)c4)CC[C@H]2CC(=O)N3)cn1 1534646378 ILYKJOMFOOTREZ-OALUTQOASA-N 493.995 5.022 0 40 JKAB Cc1ccccc1-c1ccc(N2CCC[C@H](C(=O)N3[C@H]4CC[C@H]3CC3(C4)[C@H](C(C)C)C3(F)F)C2)nn1 1889005462 HHMVCNPTPFXYOC-YGWSKSRPSA-N 494.630 5.729 0 40 JKAB C[C@@H](Oc1ccc(Br)cc1Br)C(=O)Nc1nc2ccccc2s1 642713 XMMVRNXUUQYGEP-SECBINFHSA-N 456.159 5.227 0 40 JKAB Cc1c(Cc2ccccc2)sc(NC(=O)COc2ccc(Cl)cc2Br)c1C(N)=O 676782 CPYQPDLXGYKAHO-UHFFFAOYSA-N 493.810 5.180 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)Nc1ccccc1-c1ccccc1 925296 RPXLDCRUUCAGMP-UHFFFAOYSA-N 471.611 5.616 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1 993160 ZBXMBKZKYZGARC-UHFFFAOYSA-N 463.533 5.569 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccccc1)c1ccc(C)cc1 1331618 UGADOLXJKFGMBD-GDLZYMKVSA-N 498.648 5.694 0 40 JKAB CCOc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(C)cc2)cc1 1333174 GSTOGZFMHZUKTK-AREMUKBSSA-N 484.531 5.350 0 40 JKAB Cc1ccccc1C(=O)N1CCc2cc(-c3csc(NC(=O)Cc4ccc5c(c4)OCO5)n3)ccc21 1354622 FEMOILBXUMYWTK-UHFFFAOYSA-N 497.576 5.231 0 40 JKAB COc1cc(-c2noc([C@H]3CCCN(C(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc(OC)c1OC 1364126 SQQAKHRTQLJHNB-SFHVURJKSA-N 479.577 5.080 0 40 JKAB CCn1c(COc2ccc(Cl)cc2Cl)c(COC(=O)c2cccc(Cl)c2)c2ccccc21 1743419 OCTCTWDCOSSLBB-UHFFFAOYSA-N 488.798 7.557 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(O[C@@H](C)C(=O)OCC(C)C)ccc3c2=O)c1 1770035 NUDCXNSLHUFPES-HNNXBMFYSA-N 464.436 5.879 0 40 JKAB biogenic CCc1ccc(Oc2coc3cc(OC(=O)c4cccc(Br)c4)ccc3c2=O)cc1 1775193 AOOFXXNSUQDVEI-UHFFFAOYSA-N 465.299 6.129 0 40 JKAB Cc1ccc(Cl)c(OCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 1828876 AORYNGRDFZVUGY-UHFFFAOYSA-N 453.369 6.538 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc([C@H](C)CC)ccc4o3)ccc2Cl)cc1 1858869 ZGJHGJMNELTGDN-RBUKOAKNSA-N 491.031 8.193 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(C)cc4C)cc3n2)cc1 1859307 UPVLQROPCZCIRM-UHFFFAOYSA-N 457.603 5.507 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1Cl 1868144 IVWOKKGXJRNDFO-VMPITWQZSA-N 487.770 7.424 0 40 JKAB CC[C@H](NC(=O)c1ccc(COc2ccccc2Br)o1)c1ccc(C(C)C)cc1 2114519 WQRISJIHMHVCTC-NRFANRHFSA-N 456.380 6.626 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(I)cc2)ccc1OCc1ccccc1 2128385 BJQYJVUMIZJPMC-UHFFFAOYSA-N 473.310 5.521 0 40 JKAB COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C(C)C)cc2)N2N=CNC2=N3)c1OC 2231964 HNXZWUXVSFFSLO-IAPPQJPRSA-N 480.568 5.631 0 40 JKAB CCCCOc1ccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1 2247761 OMTXCUGQSHNDPH-UHFFFAOYSA-N 473.374 6.577 0 40 JKAB CCCSc1nnc2n(-c3ccccc3OC)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2290045 AQSGFSNGIKKYQZ-UHFFFAOYSA-N 486.641 5.816 0 40 JKAB CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F 2311522 FFRDYDWGMYQFCR-KRWDZBQOSA-N 468.781 5.022 0 40 JKAB Clc1cc(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl 2521594 YGDPIDTZOQGPAX-UHFFFAOYSA-N 464.217 9.234 0 40 JKAB biogenic FC(F)Sc1ccc(NC(=S)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 2645415 FVZYEYRRZFQJAZ-IBGZPJMESA-N 488.028 7.255 0 40 JKAB CCOC(=O)c1ccc(Oc2coc3cc(OCc4cccc(Cl)c4)ccc3c2=O)cc1 2666313 ZGBSFYKZORAEIA-UHFFFAOYSA-N 450.874 5.994 0 40 JKAB biogenic Cc1cccc(-c2sc(=S)n3c4ccccc4c(=O)n(Cc4ccc(F)cc4Cl)c23)c1 2693546 DNRNSANAAQPLBT-UHFFFAOYSA-N 466.990 6.861 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2752436 WOPWUCPZYVSIGT-MRXNPFEDSA-N 484.621 6.744 0 40 JKAB COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1ccccc1Cl 2889763 OBWXJLNOSQDTEG-UHFFFAOYSA-N 480.767 5.635 0 40 JKAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc(OCC)c1OCC 3008145 FKPOAOKLIQDGLH-UHFFFAOYSA-N 471.554 5.207 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1nc(Nc2cc(Cl)cc(Cl)c2)sc1Cl 3192236 ZWDUXNLSESXFQL-UHFFFAOYSA-N 454.187 6.333 0 40 JKAB Cc1ccc(-c2cc3nc(SCC(=O)NC(C)(C)C)n(Cc4ccccc4)c(=O)c3s2)cc1 3266854 OHTCZFJPPQPZRZ-UHFFFAOYSA-N 477.655 5.489 0 40 JKAB COc1ccccc1CNc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3 3287039 MPGJPLFAKKMQCC-UHFFFAOYSA-N 468.047 6.746 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1ccc2c3c(cccc13)CC2)c1ccccc1 3330045 VQLRAZQZCOLOFC-LJQANCHMSA-N 466.606 6.160 0 40 JKAB CC[C@H](C)c1ccc(-n2c(SCC(=O)Nc3ccccc3C(=O)O)nc3ccccc3c2=O)cc1 3448044 XYVIKTKAMWPINC-KRWDZBQOSA-N 487.581 5.328 0 40 JKAB COc1cc(NC(=S)NC(=O)C(C)(c2ccccc2)c2ccccc2)ccc1NC(=O)C(C)C 4122656 YZAKGOQKIPNHEM-UHFFFAOYSA-N 475.614 5.109 0 40 JKAB COc1ccccc1OC[C@@H](COC(=O)Nc1ccc(C)cc1)OC(=O)Nc1ccc(C)cc1 5722729 OMGPDNGMOPJEIW-QFIPXVFZSA-N 464.518 5.557 0 40 JKAB CCCC[C@H](CC)Cn1c(-c2nonc2NC(=O)c2ccccc2Cl)nc2ccccc21 8426047 DGRJJKRNMPLLHO-INIZCTEOSA-N 451.958 6.208 0 40 JKAB Fc1ccccc1N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Cl)cc1Cl 8427263 XZCSLDIBFPLPLN-OAQYLSRUSA-N 464.165 7.251 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1 8441177 YPXSKGGUNSCASV-UHFFFAOYSA-N 491.440 6.630 0 40 JKAB CC(C)N(C(=O)Cn1c([C@@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21)c1ccccc1 8754886 RWHAOJVMDXUNJM-HXUWFJFHSA-N 487.003 5.652 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2nc3ccc(Cl)cc3s2)c1Cl 8832032 KSJKPEJJHZMQNG-UHFFFAOYSA-N 450.174 6.544 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc2ccccc2c1Br 8833215 ZUFQQEOZJRTWNB-UHFFFAOYSA-N 484.419 5.338 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2nnc(-c3ccco3)n2CC(C)C)c2ccccc2)c1 8855898 ASRRGGNPPLSDIJ-JOCHJYFZSA-N 462.575 5.675 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 8896125 YTOPMUGLRJEAPW-HHHXNRCGSA-N 466.541 5.044 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4ccco4)n3C3CCCCC3)n2)cc1OC 8900626 HLXACMOZBNEYJW-UHFFFAOYSA-N 467.551 5.403 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@@](O)([C@@H](C)C(=O)c3ccccc3)c3cc(Br)ccc32)c1 8927711 BQGRIEDGHDAOJP-HFJWLAOPSA-N 478.386 5.319 0 40 JKAB CC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)N(c3ccccc3)c3nc(C)cs3)o2)cc1 8966140 GNXGLHGKECSFLG-UHFFFAOYSA-N 460.511 5.436 0 40 JKAB O=C(Cn1c([C@H](Cc2ccccc2)NC(=O)c2ccccc2)nc2ccccc21)c1ccccc1 9076433 BWMPGTAFDGOERY-SANMLTNESA-N 459.549 5.633 0 40 JKAB O=C(Nc1ccccc1Cl)c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1 9101179 HMARXHVRNLDSOA-UHFFFAOYSA-N 453.876 5.694 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCC(=O)NCc2ccco2)cc1 9226995 DWVHZNFIOZQCBN-PMERELPUSA-N 489.575 5.988 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5C)nc4c32)cc1 9281293 ODZWPGYKPDWGSN-VWLOTQADSA-N 470.532 6.547 0 40 JKAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(C)cc2)n2c(nc3ccccc32)N1 9288244 WBGPAPHTBGDILS-HSZRJFAPSA-N 462.475 6.291 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 9308230 XYFGQNQNKYRXMS-UHFFFAOYSA-N 490.803 6.020 0 40 JKAB C[C@H](NC(=O)c1cccc(Cl)c1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl 9375333 DCNMIVOYHOLVSK-AWEZNQCLSA-N 458.776 6.536 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)o1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 9424540 OKDXEMDLCWFSIN-UHFFFAOYSA-N 491.598 5.055 0 40 JKAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 9445204 KRXUZROVBFGYQR-UHFFFAOYSA-N 467.616 5.513 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@@H](C)C(=O)N[C@H]3CCCc4ccccc43)o2)cc1 9469377 AGQIHPTVGVWXDW-JTSKRJEESA-N 450.608 5.257 0 40 JKAB COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccccc3)C2)cc1 9597354 XUARRMJPEPLLRC-DQEYMECFSA-N 498.608 5.182 0 40 JKAB COc1cc(CN(C)C(=O)c2ccc(NC(=O)c3cccs3)cc2)ccc1OCc1ccccc1 9609045 AOEBVDJQNPUWQC-UHFFFAOYSA-N 486.593 5.860 0 40 JKAB Cc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 9614941 SUDYKXPACXOJLN-UHFFFAOYSA-N 460.430 6.535 0 40 JKAB Cc1ccc(Cl)c(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1Cl 9632648 YLNGAFNXIWINBB-UHFFFAOYSA-N 481.339 5.345 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)Nc1ccc(Cl)cc1F 9632692 FXRUMZPHAMRPMT-UHFFFAOYSA-N 470.715 5.135 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@@H]3CCCC[C@@H]3C)nnc2-c2ccccc2OC)cc1 9669793 ZSASFJUBVOHTJP-PGRDOPGGSA-N 480.634 5.129 0 40 JKAB CC(=O)N(c1nc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cs1)c1ccccc1F 9741487 DWDRLMRGKGUZSZ-JNCYCUAHSA-N 492.601 5.953 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(Br)cc2F)c1 9824224 IQCGBMVICYARLT-UHFFFAOYSA-N 489.366 5.580 0 40 JKAB Cc1ccc(Cn2cc(/C=C3/NC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 9846643 PKNLIASJOZBASU-ZVHZXABRSA-N 455.945 5.744 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Br)cc2)c(C)c1 10119469 NCSWIBIFFCRRTG-UHFFFAOYSA-N 499.430 5.378 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)COc4ccc(C)cc4)cc3)nc2c1 10119799 NDWWDIJDQWNPJR-UHFFFAOYSA-N 465.347 6.146 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](NCc1ccc2c(c1)OCO2)c1ccccc1 10215043 YHUOLMUFSXWPDR-NRFANRHFSA-N 462.855 5.557 0 40 JKAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCc3nc(-c4cccs4)oc3C)nnc12 10550725 PSASEUFKXJWRCV-UHFFFAOYSA-N 485.594 5.659 0 40 JKAB O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1cccc(C(F)(F)F)c1 11617433 QNURRVNQTBMRAW-UHFFFAOYSA-N 474.245 5.686 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc1OC 12194351 LXMAMSBNZCFJLB-CUNXSJBXSA-N 462.615 6.958 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OCC)c2O[C@@H]3c2ccc(SC)cc2)cc1 12196011 QIVYFRQHMUNRRE-RPLLCQBOSA-N 460.599 6.448 0 40 JKAB Cc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CCc2ccccc2)cc1C 12462272 NGPVMWZFQYDAOU-JVCXMKTPSA-N 452.545 7.327 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3ccccc32)c(Br)cc1OCc1ccc(F)cc1 12469870 OXIHRGQNNAFDLB-ZDLGFXPLSA-N 454.295 5.669 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@@H](C)N[C@@H]2CCCc3ccccc32)c(Br)c1 12630875 BEOGAYAWHNPLBW-FZKQIMNGSA-N 466.217 5.514 0 40 JKAB O=C(CSC1=Nc2ccccc2[C@@H]2CC=NN12)NCCC(c1ccccc1)c1ccccc1 12768487 GNUTUTRINLKMQY-VWLOTQADSA-N 454.599 5.492 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(-c2cc3ccccc3oc2=O)cc1 12843277 STCFHJNGMWAZQG-UHFFFAOYSA-N 474.541 6.989 0 40 JKAB COc1ccccc1[C@H]1c2sc(=O)n(-c3ccccc3)c2SC[C@@H]1C(=O)Nc1ccc(C)cc1 12861590 BLONIDMEFHHBMR-JTHBVZDNSA-N 488.634 5.709 0 40 JKAB CCCCCCOc1ccc(-c2nnc(-c3cc(OC)c(OC)cc3NC(=O)[C@H]3C[C@@H]3C)o2)cc1 12870088 UMMAEDSXGUTUBC-PXNSSMCTSA-N 479.577 5.974 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2cccc(NC(C)=O)c2)cc1OC 13059945 URJJSGLPAKAGSD-FYWRMAATSA-N 482.540 5.167 0 40 JKAB CC[C@H](NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1ccc(C)cc1 13075519 IJUWKYKHJKALRN-RDPSFJRHSA-N 495.668 5.621 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc(Br)cc2Cl)c1 13097024 RBKZQUPAJMIMPH-UHFFFAOYSA-N 480.767 5.147 0 40 JKAB O=C(c1oc2ccccc2c1CSc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1 13137231 LFMUEKSMLVSSRC-UHFFFAOYSA-N 464.978 5.131 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13494656 YUKRICCZYUEHCE-HHHXNRCGSA-N 492.627 5.219 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cc(C)ccc2C)c1 13497996 TVBUOIPTKGCLLN-MHZLTWQESA-N 476.642 5.749 0 40 JKAB COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5cccc(C)c5C)CC4)n3n2)cc1 13562727 PCGWJLHEYDGSCY-UHFFFAOYSA-N 489.623 6.015 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 13648494 QHVPISNIWNSWCS-FQEVSTJZSA-N 482.621 5.504 0 40 JKAB CC(C)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13678217 DHDNDUQTTRAKBD-MRXNPFEDSA-N 469.434 5.297 0 40 JKAB CCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1OC 13770912 KLSHRBFCAYRKKV-JIPXPUAJSA-N 460.530 5.353 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2CC)cc1 13871559 PISFJBLBRPZHGC-MRXNPFEDSA-N 459.015 5.693 0 40 JKAB CCCCOCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(F)cc2)[nH]c2ccccc12 13942459 PSLNZQWNLPBLKW-NDEPHWFRSA-N 456.561 6.726 0 40 JKAB CCOc1ccc([C@@H]2CCCN2C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1 14196493 BHJAVKPLIQPJJH-SANMLTNESA-N 453.542 5.070 0 40 JKAB CC(C)(C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 14269954 ZZWHYGSZSPGYNI-UHFFFAOYSA-N 463.386 6.383 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1 14271322 HZBZKQUUHUOTBQ-UHFFFAOYSA-N 457.905 5.094 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 15009674 IETFRRRDVIJBEB-VAKZPMALSA-N 468.026 5.147 0 40 JKAB O=C(O)c1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)ccc1Cl 15188379 CHERTHIULYKQID-RXJAJXMTSA-N 481.935 5.462 0 40 JKAB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCc1ccc(Cl)cc1 15911949 XXIIHXPQZPIPHD-XMMPIXPASA-N 477.948 5.194 0 40 JKAB Cc1cccc(C2(c3cccc(C)c3)S[C@]3(ON=C(c4ccccc4)S3)c3ccccc32)c1 16349160 YRVJTGDNDUDDSP-LJAQVGFWSA-N 465.643 7.578 0 40 JKAB C[C@H]1C[C@@H](Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)CC(C)(C)C1 16712865 PRFWHRZPBRARGU-GHTZIAJQSA-N 478.562 7.733 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 16915132 VTPCHJONGATACO-UHFFFAOYSA-N 488.613 5.435 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1 19856379 GBWRCJKTQGCWCU-UHFFFAOYSA-N 492.519 5.247 0 40 JKAB O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 20143658 SOGVVERXGKFYOL-UHFFFAOYSA-N 471.896 6.118 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)c2cc(C)cc(C)c2)cc1 20235125 JAFDHGXAHQUKKN-UHFFFAOYSA-N 491.440 5.430 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 20241897 HXIYHCCBUGOZCI-UHFFFAOYSA-N 463.419 6.156 0 40 JKAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)cc2C[C@@H]1C 20449240 PWLBKNWEFNMPEZ-INIZCTEOSA-N 470.978 5.485 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 20452541 KMWQGHRXSCSDLJ-UHFFFAOYSA-N 475.035 5.280 0 40 JKAB CCc1ccc(NC(=O)c2cccc(-n3cnc4c(sc5nc(C)cc(C)c54)c3=O)c2)cc1 21114738 ZUSWQXGHHIZXBF-UHFFFAOYSA-N 454.555 5.427 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 22515208 KZYCUVHVFKYSFI-QHCPKHFHSA-N 452.576 5.209 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccccc1 22524102 JKZSGMYNUGJXFO-HSZRJFAPSA-N 456.995 5.187 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)ccc1Cl 22527092 MUDJSNWFFZRQLL-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB C[C@@H](NC(=S)Nc1ccc(F)cc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182449 JUPBSRPLIQMFOF-UZUQRXQVSA-N 472.630 5.265 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccc(C)cc3)c(C(=O)Nc3ccccc3F)n2)cc1 28292744 YMVNGWZDNQJEKX-UHFFFAOYSA-N 475.614 6.928 0 40 JKAB CCc1ccc(NC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccc(C)cc2)cc1 32950824 YLTYWBKTLGNJKB-UHFFFAOYSA-N 490.650 6.363 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccccc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114511 FVIRGKPUNFLBRF-UHFFFAOYSA-N 460.603 5.179 0 40 JKAB CCOc1ccccc1CNC(=O)C1CCN(c2cc(Sc3cc(C)ccc3C)ncn2)CC1 33312055 TXCUDHNSVZRWTE-UHFFFAOYSA-N 476.646 5.176 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)c(C)c3)nnc2-c2ccccc2)cc1 34871252 QFCOFOIILBPNBB-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB CCc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(C)c(C)c3)no2)cc1 38651831 NMPSFPZOCPYBIE-UHFFFAOYSA-N 453.589 5.469 0 40 JKAB O=C(COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)Nc1cccc(I)c1 40159239 GINOFPGNYPAHPY-UHFFFAOYSA-N 491.712 5.193 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)c3nc(C4CC4)no3)nnc2-c2ccc(OC)cc2)cc1 58155977 SEAUGFRYXVRLIZ-OAHLLOKOSA-N 463.563 5.455 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)Nc1cc(F)ccc1Cl 67689778 CCPYXKPFFQVUAD-UHFFFAOYSA-N 477.945 5.169 0 40 JKAB O=S(=O)(c1ccccc1)c1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 77292570 OLNXMTIPPDWVGT-XMMPIXPASA-N 487.408 5.981 0 40 JKAB in-vitro COc1ccc(-c2csc(NC(=O)CCCc3nc(-c4ccc(Cl)cc4)no3)n2)cc1 95481901 BZPLKVAARSMMKT-UHFFFAOYSA-N 454.939 5.484 0 40 JKAB C[C@H](CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1cn(C(=O)OC(C)(C)C)c2ccccc12 95627572 OMLXLFFQXLSSDW-QUCCMNQESA-N 462.546 5.508 0 40 JKAB CCOc1cc(C(=O)NCC23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)cc(OCC)c1OCC 95870110 BOUIQJVVMMEDSQ-UETYWWRKSA-N 491.672 6.459 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 100473642 JXSVIVRDWWRQRT-OYCVDOHKSA-N 488.709 5.033 0 40 JKAB biogenic,in-vitro O=C(/C=C/c1ccccc1)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 101016234 KKVAMWRMYQBMOO-LJJIPZOBSA-N 453.933 5.639 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)C(F)(F)F)[C@@H](c3cccc(Cl)c3Cl)C2=C(O)C1 102874850 OBKOPYITFHOQCU-FQEVSTJZSA-N 483.317 7.348 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 106684923 SZAXNPJGYOHQND-UCQKPKSFSA-N 492.984 5.902 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 106686653 ZBTRMURKHWEQGB-YVLHZVERSA-N 452.757 5.738 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CSc1ncnc2nc[nH]c12 137721560 RPLOHIUBYIHFNL-LADKUVSDSA-N 464.635 5.162 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 216247330 UGCVKOJSQZOVEZ-AREMUKBSSA-N 499.076 6.056 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)cc1 222732672 WDLFOKOAGMVZEP-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 222744282 IIQGBTLMNGRFRW-OAQYLSRUSA-N 495.447 5.275 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 223135319 PGCQRGARROGFNC-QZTJIDSGSA-N 465.034 5.683 0 40 JKAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223285185 URNYESCIVCZACY-RTWAWAEBSA-N 461.418 5.183 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(CN(c4cccc(C)c4)S(C)(=O)=O)cc3)s2)cc1 223438158 QCJTUQMIGYRSCB-UHFFFAOYSA-N 492.626 5.040 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)Oc3cc(C)ccc32)cc1 223468796 NHDWCKMQSJUGCT-CUNXSJBXSA-N 492.641 5.062 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(C)cc1 223537667 NFASPWAZOBVJPM-VWLOTQADSA-N 493.445 5.076 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 223765691 APYSELAHIYDSCO-MUUNZHRXSA-N 496.607 5.003 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223789280 VDSSIMNVNNBXKD-FTJBHMTQSA-N 469.614 5.460 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 223790127 MDBWOTQTSYTAFQ-KRWDZBQOSA-N 471.450 5.521 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)cc1 223869799 SCEFKTKGZIRDRS-DQEYMECFSA-N 456.571 5.154 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 223889446 ZTCOYBBZBKIVHJ-JWQCQUIFSA-N 474.033 5.769 0 40 JKAB Cc1c(Br)cnc(NC(=S)NCC2(c3ccccc3)CCCC2)c1Br 223972071 OQOZMWSKFZHWER-UHFFFAOYSA-N 483.273 5.713 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224120481 SUJYYLLVXIVPKT-CJAUYULYSA-N 459.055 6.060 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 224147537 PASAIUKCBBVDJY-PMERELPUSA-N 484.684 6.217 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 224187798 GWQYEARCYHBVJY-VWLOTQADSA-N 452.664 5.485 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224197131 RXDWFYUJAQTPDQ-HHHXNRCGSA-N 456.630 5.482 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224227261 IUDRUSMKWISXPM-MHZLTWQESA-N 488.697 5.783 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224313330 JMXGHXPPTYHJFQ-FQEVSTJZSA-N 487.880 5.824 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224314166 LKBGFMZBOZUSBT-HSZRJFAPSA-N 477.432 5.547 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)c1 224322704 VONRADJAOAKINY-FTJBHMTQSA-N 483.593 5.922 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 224338674 VZHQPCPSOSNFAG-OAQYLSRUSA-N 451.394 5.096 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1 224387121 VVODHTWFWUHNSH-KAYWLYCHSA-N 497.620 6.429 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)cc2Cl)cc1 224410945 KOOSUUDUNLLXEO-UHFFFAOYSA-N 492.000 5.687 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)C3CCN(Cc4ccc(Cl)cc4Cl)CC3)s2)cc1 224454595 VKIAQXICEOFNNE-UHFFFAOYSA-N 461.418 5.671 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(C)c1 224573673 FQJUZFPZJCIHDL-SANMLTNESA-N 497.466 6.011 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224626506 VRWKBZNMRRAVEA-MHZLTWQESA-N 462.678 5.825 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224665807 CKEQVYOLVIEYBQ-HXUWFJFHSA-N 457.014 5.365 0 40 JKAB Cc1ccccc1CN(C(=O)CSc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224790872 UHUBJMLEZXMOGC-NDEPHWFRSA-N 486.681 5.786 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 224809343 NNZBBIRJAOHTEU-KRWDZBQOSA-N 463.405 5.238 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c1 224864283 IISQDSYKTWVTJI-ZEQRLZLVSA-N 460.990 5.717 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 224875229 IKHZMAAWQKMTBO-SANMLTNESA-N 499.482 6.659 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2cccc(Br)c2)o1)N1CCN(c2ccccc2)CC1 224954781 RSGXRUNNPQBICT-UHFFFAOYSA-N 488.385 5.734 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1C1CCCC1 225010212 GFHYPVOUONQEOX-VXKWHMMOSA-N 457.430 6.094 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225151019 IVJLSDQYTVGECC-XMMPIXPASA-N 491.459 5.937 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1C 225165892 PMMAMLYVFAGJEQ-RRPNLBNLSA-N 499.615 5.845 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 225198089 VCYHNMJDDFJFOP-INIZCTEOSA-N 485.452 5.699 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cccc(C)c1 225229171 SRKBKUOVADISNM-LJQANCHMSA-N 491.495 5.324 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(CC)cc1 225283156 UUSUDEIJSOJRMI-MUUNZHRXSA-N 472.629 5.184 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 225387377 XNTBQPPTLZKLEO-MUUNZHRXSA-N 491.075 6.137 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225493028 WATHUVIODOVSAA-DYESRHJHSA-N 465.421 5.403 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCC 225564610 VKVWEAHKKPZNGV-QFIPXVFZSA-N 459.428 5.105 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(=O)(=O)c1ccccc1 225599998 MEMVWLKUANMDDS-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 225615666 QGBNGZSBGYQVBA-HYBUGGRVSA-N 475.098 5.912 0 40 JKAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225683128 WEJPFCCMWRVBQJ-KRWDZBQOSA-N 467.462 5.211 0 40 JKAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)ccc21 225689899 VSYMBZHYGGTYKP-UHFFFAOYSA-N 468.644 5.352 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 225715830 IAPMQXJASFGJEY-FDDCHVKYSA-N 493.475 6.020 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 225740692 USWIUYNZMSYFHJ-QRWLVFNGSA-N 485.839 5.748 0 40 JKAB CC[C@H](NC(=O)c1cccc(OCc2ccccc2Cl)c1)c1ccc(S(C)(=O)=O)cc1 225780041 JGCUOSBHAVGQSG-QHCPKHFHSA-N 457.979 5.204 0 40 JKAB CN(C)CCOc1ccc(NC(=O)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc2)cn1 225944452 UWFDIPQYZWHPET-UHFFFAOYSA-N 479.624 5.384 0 40 JKAB CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(Br)c1 226341064 RXORPTYYVVZIEW-VMPITWQZSA-N 474.576 6.020 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC(c2nccnc2Oc2ccc(F)cc2)CC1 257210178 BTOGOFFQWLEVQF-UHFFFAOYSA-N 471.492 5.010 0 40 JKAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2c(Cl)cccc2Cl)C1)N1CCCCC1 257222287 DSSHZSPFBKFJSB-SANMLTNESA-N 489.443 5.697 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3cn[nH]c3C)C2)ccc1Cl 257277563 NYLQAUZIYUQSGH-NDEPHWFRSA-N 495.067 5.390 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCCC[C@H]4C)cc3)CCOCC2)cc1 260812517 DTVHYRSNAFZWMH-JOCHJYFZSA-N 466.622 5.025 0 40 JKAB C[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 260830674 GQZYKTXJZDSBBY-RTWAWAEBSA-N 492.641 5.390 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2cccc(C)c2)cc1 260836417 PDPURZVHMCRLDO-JOCHJYFZSA-N 476.642 5.255 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)C(F)(F)F)[C@H](c3ccc(Cl)cc3)[C@H]2C1 263632204 ONVSAZJRVSLQAC-JZTAUCABSA-N 467.318 6.925 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cc(C)cc(C)c2)cc1 408580526 RDZXXYBWOJBIEW-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Oc1ccccc1 408611119 RSSBMDJHDMOBRA-UHFFFAOYSA-N 476.529 5.452 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccccc2)cc1Cl 408697984 KQFNDECHBSGGGW-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccccc3C)nc2-c2ccc(Br)cc2)cc1 408699972 XXAOOYYBZKAFCA-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3c(Cl)cccc3Cl)c2)CC1 408702749 OCVRLDOXWFPUGP-UHFFFAOYSA-N 461.798 5.320 0 40 JKAB O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1 408749864 JRAYLJHGUIVLQP-IYBDPMFKSA-N 477.438 6.575 0 40 JKAB CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1OC 408807808 OXYIXLJDLUXAJB-CZFFKGATSA-N 451.612 6.148 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)o2)cc1 409013419 KGHGHPWIWYIGLV-UHFFFAOYSA-N 452.363 5.291 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)cc2Cl)o1 409014006 LOGHGFBTPKNFRI-VIFPVBQESA-N 450.174 7.116 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3ccccc32)cc(Br)c1OCc1ccc(F)cc1 409109652 ITLGIWCWOOQVLW-ODLFYWEKSA-N 468.322 6.059 0 40 JKAB Cc1ccccc1OCCn1cc(/C=C2\SC(=O)N(C(C)C)C2=O)c2cc(Br)ccc21 409126408 NYTDRAOSTOBFGA-UUYOSTAYSA-N 499.430 6.236 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)o2)cc1 409157708 QFLZKFGPKIJFGJ-UHFFFAOYSA-N 452.363 5.810 0 40 JKAB COc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)cc1 409195829 LJIOCLYAFBRREN-UHFFFAOYSA-N 459.365 5.491 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O 409216470 LLKUVEHURXLVNQ-APQFFPOMSA-N 498.604 6.221 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C1=O 409216560 MGFWZDBLRBQCOH-RGVLZGJSSA-N 459.951 5.155 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CS(=O)(=O)c2cc(Cl)ccc2Cl)c2ccccc2)cc1 409223245 GGLLPNZYBFKMDS-OAQYLSRUSA-N 469.411 5.291 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCc4cccc(F)c4)c(Br)c3)C2=O)c1 409236880 HRRGSLHYQKHTGK-LPYMAVHISA-N 495.348 5.569 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)/C(=C/c1ccccc1Cl)c1ccccc1 409263947 DCAYJGNVXYMNIV-LKUDQCMESA-N 495.044 6.084 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1C 409348096 PEFIYERZZSGLKU-UHFFFAOYSA-N 463.346 5.275 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O 409348736 PAOCGKGOJICFRP-YBFXNURJSA-N 489.391 5.140 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(OC(F)(F)F)cc1)c1cn(CCC(C)C)c3cccc(c13)N2 524733172 BNDPRAUMXAASGO-QHCPKHFHSA-N 497.517 5.786 0 40 JKAB CC(=O)N1CCCCCCCCN(C(=O)Cc2cc(Cl)c3c(c2)OCCCO3)Cc2ccccc21 643553460 WCFGFHKKARLQOK-UHFFFAOYSA-N 499.051 5.780 0 40 JKAB Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)CN(Cc1cccnc1)CCOCCO2 643566458 QSUAGJNCKGWZFU-UHFFFAOYSA-N 469.585 5.355 0 40 JKAB COc1cccc(F)c1-c1ccc2c(c1)CN(CCC(C)C)CCCCCCCN2C(C)=O 643570448 AEDVFKNUXXPTNP-UHFFFAOYSA-N 454.630 6.666 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3ccccc3C)CC2)C1 643578396 BGDULMMQOYNQTQ-UHFFFAOYSA-N 476.705 6.054 0 40 JKAB Cc1cc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)cc1Cl 2037873244 FBCWYUGXJPOXKZ-UHFFFAOYSA-N 487.770 6.938 0 40 JKAB CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccccc3)c(N)c2c1-c1ccc(OC)cc1 643001 IANMKPUSRJIMDJ-UHFFFAOYSA-N 461.543 5.292 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCC(=O)N4C(=O)OCc4ccccc4)cc3)sc2c1 716423 QQWQGAOKEWKXMV-QFIPXVFZSA-N 485.565 5.538 0 40 JKAB Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)c1C 919745 PIZOZSGHLBWBOI-WIYYLYMNSA-N 498.509 5.559 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 922434 JJXZSDWBHYVZDI-RUZDIDTESA-N 495.670 5.534 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc3ccccc3c2)c2ccc(Br)cc21)c1ccccc1 1320516 JIVXVFHQDXOYSN-MHZLTWQESA-N 486.365 5.610 0 40 JKAB CCOc1cc(NC(=S)Nc2ccc(Cl)cc2)c(OCC)cc1NC(=O)c1ccccc1 1324491 HXMDQYIEYCCCOP-UHFFFAOYSA-N 469.994 6.199 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2C)cc1 1331578 AYCVCEGHPNAAFE-GDLZYMKVSA-N 498.648 5.694 0 40 JKAB O=C(Nc1cccc(Cl)c1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335891 CJHXJOZUWILRHW-UHFFFAOYSA-N 481.961 5.249 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375392 JFIVZEYASSDMNC-MHZLTWQESA-N 496.615 5.121 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)OCC(C)C)cc2)sc2c1CCCC2 1785128 NEDSKLBOFPTOMK-INIZCTEOSA-N 473.591 5.022 0 40 JKAB COc1cc([C@@H]2Nc3ccc(Br)cc3[C@@H](c3ccccc3)O2)cc(OC)c1OC 1794049 NHKCLLHEAXTILT-FYYLOGMGSA-N 456.336 5.705 0 40 JKAB CCCCn1c(C)c(C(=O)OCC)c2cc(OC(=O)COc3ccccc3C)c3ccccc3c21 1833149 LJPGXOANRHRJSW-UHFFFAOYSA-N 473.569 6.373 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(C(=O)OC)cc3)sc2c1 2198410 YIAISMXMXQBBLI-HSZRJFAPSA-N 496.544 5.502 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc(Br)c1)N1C(=N2)C(O)=Nc2ccccc21 2359980 DAUZLFAYVXDNFY-QFIPXVFZSA-N 484.357 6.184 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@H](c1ccccc1)N2 2412222 ACLCSUNMLUYDIX-QDLAKIPFSA-N 473.939 5.869 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2ccccc2C(C)(C)C)cc1 2437804 IVZUMMAIDCJHFB-UHFFFAOYSA-N 470.613 6.619 0 40 JKAB O=C(Nc1ccccc1Cc1ccccc1)c1cc(Br)c(Br)s1 2651773 SQMIUXBSNGWHPH-UHFFFAOYSA-N 451.183 6.116 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1cc(OC)c(O)c(OC)c1)Nc1ccccc1-2 2745399 KPOGNPJUNXGHJT-OAQYLSRUSA-N 454.552 5.047 0 40 JKAB O=c1cc(CSc2nc(Nc3ccc(F)cc3)c3ccccc3n2)nc2ccc(Cl)cn12 2948867 QCJYIIZETHUQIJ-UHFFFAOYSA-N 463.925 5.466 0 40 JKAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccc(Br)cc1 2991304 ZEHGEBCMTVVVGK-RCCKNPSSSA-N 494.341 5.260 0 40 JKAB CCCC(=O)Oc1c(Cl)cc(N(C(=O)CCC)S(=O)(=O)c2ccc(C)cc2)c2ccccc12 3056950 GOPOSBLNMCHPTB-UHFFFAOYSA-N 488.005 6.029 0 40 JKAB Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1/C=C/C(=O)Nc1ccc(Cl)cc1Cl 3128107 IDLIOZZUIXXDSI-QPJJXVBHSA-N 468.167 6.522 0 40 JKAB COC(=O)c1c(C(C)(C)C)oc2c1cc(NS(=O)(=O)c1ccc(C)cc1)c1ccccc12 3200554 AGTLTZRAIGDFIW-UHFFFAOYSA-N 451.544 5.779 0 40 JKAB Cc1cc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)n(-c2ccccc2C(F)(F)F)n1 3215480 CKRIJCHGQJBVHF-UHFFFAOYSA-N 481.503 6.161 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)cc1 3280773 FETKGAIJHSNBLD-MRXNPFEDSA-N 470.447 5.836 0 40 JKAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)Nc1ncc(Cl)cc1Cl 3285996 VWTCBPUSWAMEEZ-UHFFFAOYSA-N 473.341 5.098 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2ncnc3sccc23)sc2c1CC[C@@H](C)C2 3296742 QKALVXRFMRMKQZ-VXGBXAGGSA-N 461.634 5.174 0 40 JKAB Cn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1csc(-c2ccc(Cl)cc2)n1 3469889 MMNUTMFWUSQXOV-UHFFFAOYSA-N 466.941 6.570 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1C 6410221 QKFCWOXIKYWTDY-UHFFFAOYSA-N 459.590 5.361 0 40 JKAB COc1ccc(C2(c3ccc(OC)cc3)c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)cc1 8453451 MFPUKXGADNLMCL-UHFFFAOYSA-N 475.371 6.938 0 40 JKAB CC[C@@H](C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 8454407 DXNDXOMPUMQFGM-WQAKAFBOSA-N 479.728 5.488 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccn1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1 8667191 ZWINCRCXWAJZDT-DEOSSOPVSA-N 468.022 5.562 0 40 JKAB Cc1ccc(N2C(=O)[C@@](CCc3ccncc3)(Cc3cccc(Cl)c3Cl)C(=O)N=C2O)cc1 8683482 DNDZMWRVBNTQCC-VWLOTQADSA-N 482.367 5.346 0 40 JKAB O=c1[nH]c(CSc2nnc(Cc3cccs3)n2CCc2ccccc2)nc2cc(Cl)ccc12 8708185 YSTJYCXOQHZMRL-UHFFFAOYSA-N 494.045 5.355 0 40 JKAB CCOc1ccc(-n2c(CNC(=O)c3ccc(OC)cc3)nnc2SCc2cccc(C)c2)cc1 8793319 CWNRAZLFSIDPSL-UHFFFAOYSA-N 488.613 5.205 0 40 JKAB Cc1nc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)ccc1I 8835402 WGNPXHGOBRDXGB-UHFFFAOYSA-N 497.745 5.035 0 40 JKAB COc1cccc(CSC2=Nc3cc(OC)c(OC)cc3C3=NC(=O)[C@H](CC4CCCCC4)N23)c1 8925858 LISUEQWZLONQQG-QFIPXVFZSA-N 493.629 5.575 0 40 JKAB COc1ccc([C@H]2CC(=O)c3sc4nc(-c5ccc(Br)cc5)cn4c3C2)cc1 9124446 BUUREJCVLFFWMU-OAHLLOKOSA-N 453.361 5.747 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O)Nc1ccc(Cl)cc1 9234680 CABSREOFXZNPJO-KGENOOAVSA-N 464.930 5.807 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2cccc(Cl)c2)cc1 9295349 PFILKGGLGOBHIH-XZOQPEGZSA-N 492.004 5.217 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2cccc(Cl)c2)cc1 9295350 PFILKGGLGOBHIH-PKTZIBPZSA-N 492.004 5.217 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1cc2ccccc2cc1NC(=O)c1c(OC)cccc1OC 9368129 DFNPDMDWROFAGM-UHFFFAOYSA-N 486.524 5.379 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)cc1OCC 9409087 NYIFWYCHYFZSFL-HHHXNRCGSA-N 493.604 5.332 0 40 JKAB COc1ccccc1[C@H]1c2c(C)nn(-c3ccccc3)c2Oc2ncn3nc(-c4ccccc4)nc3c21 9447515 SYYOFJSMBCCSFG-DEOSSOPVSA-N 486.535 5.580 0 40 JKAB CC(C)n1c(NCc2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)nc2ccccc21 9462418 AXBIURYCBWCYFE-WJOKGBTCSA-N 485.635 7.585 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2nc(-c3ccccc3Br)n[nH]2)c2ccccc2)c1 9512364 AGEHSDPLHVMATA-HXUWFJFHSA-N 495.402 5.715 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3Cl)c2=O)CCCCC4)cc1C 9615452 LUIVEOMEIIACRP-UHFFFAOYSA-N 465.018 5.801 0 40 JKAB Cc1cc(Cl)cc2sc(N(Cc3cccnc3)C(=O)Cc3cccc4ccccc34)nc12 10020919 BIBLAPLVJVIEJW-UHFFFAOYSA-N 457.986 6.582 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc(Br)s1 10059196 GZQOCZNKZIPGGH-QFIPXVFZSA-N 490.806 5.214 0 40 JKAB CCOc1ccc(CC(=O)N(CCc2cccs2)c2nc3c(SC)cccc3s2)cc1 10097476 FVWKMUHTPUDEHN-UHFFFAOYSA-N 468.669 6.297 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1cccc(C)c1 10300996 FKKYZFOWKZUVNO-UHFFFAOYSA-N 492.519 5.165 0 40 JKAB COc1cc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)c(OC)cc1Cl 10315081 SMZREXBHDQLYSZ-UHFFFAOYSA-N 474.966 5.027 0 40 JKAB O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccc(-n2cnc3ccccc32)cc1 11274030 NLLDWMMEPVHSBG-UHFFFAOYSA-N 460.946 5.262 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2sccc2C)c1 12478021 MIZOUQWANIHFPG-RUZDIDTESA-N 494.682 6.087 0 40 JKAB O=C(Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1)c1cccc(C(F)(F)F)c1 12541647 CKASFCJXHZYFIL-UHFFFAOYSA-N 495.276 5.950 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(COc2ncnc3sc4c(c23)CCC4)cs1 12549979 RMVFAZNDFWCJEZ-UHFFFAOYSA-N 450.589 5.517 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc(Sc2nc3ccccc3[nH]2)nc2ccccc12 12584346 SEWZTAQGFBZYSY-UHFFFAOYSA-N 464.472 6.533 0 40 JKAB COc1cccc(-c2nnc(S[C@@H](C(=O)N3CCCC3)c3ccccc3)n2Cc2ccco2)c1 12599450 ZSNJWWDXVOZTQT-HSZRJFAPSA-N 474.586 5.051 0 40 JKAB CC(C)c1cc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c2cnn(C(C)C)c2n1 12676479 WFXXICGWUJFFRN-UHFFFAOYSA-N 457.582 5.373 0 40 JKAB O=C1CCc2cc(-c3csc(NC(=O)c4cc(C5CC5)nn4-c4ccccc4)n3)ccc2N1 12686117 LOHWIQGDLKRRBW-UHFFFAOYSA-N 455.543 5.010 0 40 JKAB CCCn1c(Cc2ccccc2)nnc1SCc1nc2scc(-c3ccc(C)s3)c2c(=O)[nH]1 12748720 NZKNSAAQKDFJOJ-UHFFFAOYSA-N 493.683 5.906 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CSc1nnc(-c3ccccc3)o1)CC2 12751217 LYJXYGBKHLYBLK-VWLOTQADSA-N 487.581 5.020 0 40 JKAB CC1(C)[C@@H](O)CC[C@]2(C)C3=CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12 12871012 DPWVNICGMWYCAP-PIWNRTQZSA-N 454.695 7.154 0 40 JKAB biogenic CSCc1nnc(SCC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)o1 12935237 SOILFLAGIRSYGL-UHFFFAOYSA-N 478.083 5.676 0 40 JKAB O=C(CSC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC(c2nc3ccccc3o2)CC1 12982535 NFVSLDDHZNCJTF-UHFFFAOYSA-N 478.564 6.335 0 40 JKAB Cc1ccc(-c2noc(Cn3cnc4scc(-c5ccc(Br)cc5)c4c3=O)n2)cc1 12999179 OHTMYZHNWLDVLE-UHFFFAOYSA-N 479.359 5.294 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13063942 GNRDNNGCLWBTJR-SANMLTNESA-N 488.611 5.296 0 40 JKAB Cc1ccc(C)c(Sc2ccc(NC(=O)CN(C)CC(=O)Nc3ccc(F)cc3)cc2)c1 13097201 SEWCOBCPOLODQQ-UHFFFAOYSA-N 451.567 5.103 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cn1nc(-c3ccc(C)cc3)[nH]c1=S)CC2 13097646 JLIQCMNRHDBKQY-RUZDIDTESA-N 472.614 5.539 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1 13109000 XEVLHHYLZNGFTP-UHFFFAOYSA-N 493.412 5.398 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)Cc1cccs1 13498065 CAEBPONEBIDAOT-AREMUKBSSA-N 464.606 5.301 0 40 JKAB Cc1ccc([C@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccc(C)cc2C)cc1 13501775 KWLFFKXOFIXHHZ-RUZDIDTESA-N 492.645 5.086 0 40 JKAB Cc1cccc(N2CCN(c3c4c(nc5cc(-c6cccc(F)c6)nn35)CCCC4)CC2)c1C 13562815 XAJCKYCKWUKSPA-UHFFFAOYSA-N 455.581 5.358 0 40 JKAB CCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3cccc(C(C)=O)c3)ccc2c1=O 13569571 HFXSEBUSKHKQEA-UHFFFAOYSA-N 487.508 5.513 0 40 JKAB O=C(NCc1ccco1)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 13581910 YHTWPFPVSOTPCS-JCMHNJIXSA-N 491.341 5.389 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)c2cc(Cl)cc(Cl)c2)cc1 13632063 XIBGVVPWGFOQLL-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3c4ccccc4C[C@@H]3C)ccc2Cl)cc1C 13676622 GHAMEKHXRQQESV-KRWDZBQOSA-N 454.979 5.349 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SCc4ccc(C)cc4C)n(-c4ccccc4)c(=O)c23)CO1 13756337 XJEHDWAPNDOUCS-MHZLTWQESA-N 476.667 6.598 0 40 JKAB O=c1/c(=C\c2cc(Cl)ccc2OCc2ccccc2Cl)sc2nc3ccccc3n12 13810302 SYANDIZXCWXRDM-CIAFOILYSA-N 453.350 5.343 0 40 JKAB COc1ccc(-c2nn(Cc3cccc(C)c3)c(-c3ccc(OC)cc3)c2Br)cc1 13960526 KWNVWLHCQLEJLM-UHFFFAOYSA-N 463.375 6.354 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2ccccc2Br)o1 14095878 GYHARDVVRGRSQU-LBPRGKRZSA-N 489.420 5.421 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2Cl)ccc1Cl 14181886 TWQAAYKHIREBIZ-UHFFFAOYSA-N 480.211 5.039 0 40 JKAB CC[C@]1(c2cccc(Cl)c2)NC(=O)N(CN2CCc3sccc3[C@@H]2c2ccccc2)C1=O 14202056 VAAPGGDHJRGIFX-WIOPSUGQSA-N 466.006 5.164 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cccc3ccccc23)cc2ccccc2c1Br 14270031 WYFNRXXCEDXQAE-UHFFFAOYSA-N 465.372 5.891 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1 14276558 IXXCMJLOINQYPD-INMULRNOSA-N 483.703 5.648 0 40 JKAB Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2c1[C@H](c1ccc3c(c1)OCO3)CC(=O)N2 15106774 FARXSTDFGPOTIC-HNNXBMFYSA-N 474.460 5.530 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1 15313613 HTVVZVLQVKCUJF-UHFFFAOYSA-N 479.895 5.956 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3cccc(Br)c3)N(Cc3ccc(F)cc3)c3nnnn32)cc1 15830014 JXUAMEMKHUIDLU-PKTZIBPZSA-N 494.368 5.324 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(C(C)=O)c3)nc3ccccc32)cc1 15912897 LCMUFWPUTDNZEG-GOSISDBHSA-N 459.571 5.746 0 40 JKAB O=C(Cc1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 15979387 CIOWESUGYPGDPM-UHFFFAOYSA-N 469.777 5.629 0 40 JKAB S=C(Nc1ccc(Cc2ccc(NC(=S)NC3CCCCC3)cc2)cc1)NC1CCCCC1 16401945 MDBDFTSYPHBNAH-UHFFFAOYSA-N 480.747 6.516 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)c(O)n2)cc1 16777495 SOHCURPCHJSMCO-UHFFFAOYSA-N 450.608 5.615 0 40 JKAB CSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)cc3)n2)cc1 16846442 IHTSLTVTXDJQJX-UHFFFAOYSA-N 457.602 5.321 0 40 JKAB Cc1ccccc1Nc1nc(N2CCN(c3ccccc3)CC2)nc2c1cnn2-c1ccccc1 17136012 PFJSOCMIQXOYPQ-UHFFFAOYSA-N 461.573 5.194 0 40 JKAB O=c1nc(SCc2ccccc2)[nH]c2sc3c(c12)C[C@@H](c1ccccc1)S[C@@H]3c1ccccc1 17138620 RLGMUXKQZXRUKZ-LADGPHEKSA-N 498.698 7.397 0 40 JKAB COc1ccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)cc1 18179379 AFAQSSQQOQKNJH-UHFFFAOYSA-N 466.541 5.275 0 40 JKAB CCn1c(SCc2nnc(-c3ccccc3OC)o2)nnc1-c1ccc(Br)cc1 19927748 JSGDODUXPHANSJ-UHFFFAOYSA-N 472.368 5.078 0 40 JKAB Cc1ccccc1N(CC(=O)N[C@@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1 19933078 SYLKHSBQIZAPRK-DEOSSOPVSA-N 450.604 5.094 0 40 JKAB Cc1ccccc1CN(CC(=O)N[C@@H](C)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 20012664 VIUITZYXKYAQQH-SFHVURJKSA-N 491.440 5.370 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(OC)c4)cc3)nc2c1 20314134 XTYAKGCNAFXLFX-MRXNPFEDSA-N 459.571 6.144 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5cccc(Cl)c5Cl)o4)cc3n2)cc1 20609965 ZRIDFUKWMNREKM-SDNWHVSQSA-N 489.362 6.948 0 40 JKAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1Cl 21576900 LSSXCUFHVQXVMN-UHFFFAOYSA-N 489.959 5.310 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 22054953 BHYOQNUELFTYRT-AALSTEHBSA-N 466.728 7.216 0 40 JKAB biogenic CCOc1ccccc1N(CC(=O)Nc1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1 22276582 XAOSYSIDNJBLIM-UHFFFAOYSA-N 474.582 5.381 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccc(C)cc1 22518840 YMUIHBZDTOPZLC-HSZRJFAPSA-N 450.604 5.602 0 40 JKAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1 23019167 ILTGLBMXHPNFBR-QGZVFWFLSA-N 487.419 5.281 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)cc1Cl 27562452 RXOOIRMXTRIUQO-UTKZUKDTSA-N 451.950 6.503 0 40 JKAB CCOc1ccc([C@@H](CNC(=O)c2oc3ccc(F)cc3c2C)c2c[nH]c3ccccc23)cc1OC 27795759 ASRDCVQGHBRVEN-JOCHJYFZSA-N 486.543 6.331 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CN1CCc2ccccc2C1 28296684 LOIUEPSTAMZJFQ-PMERELPUSA-N 486.659 7.011 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccc(C)cc2C)CC1=O 31903483 AYEYBZGOEAGTOA-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1cc(C)c2cc(S(=O)(=O)N3CCCCC3)ccc2n1 33087662 QWCNLRKDXVEKBG-UHFFFAOYSA-N 483.659 5.065 0 40 JKAB O=C(CSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1)Nc1ccccc1Cl 33502934 WKGZZMWVZJVQBF-STZFKDTASA-N 465.937 5.595 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccc(C)cc4)cc3)C2=O)o1 33651994 KHVKTLQLOIFPDA-LPYMAVHISA-N 463.511 5.190 0 40 JKAB Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Br)cc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 35147330 FHKDWBHFCRWWSY-QHCPKHFHSA-N 488.341 5.596 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(NC[C@H](c4ccco4)N4CCOCC4)ncnc32)c1 35681697 SJSHLPUNWWEUTO-RUZDIDTESA-N 479.584 5.474 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(OCc3ccccc3)cc2)N1Cc1cccnc1 38609139 RGTHGYKHYUCNMM-HHHXNRCGSA-N 474.516 5.512 0 40 JKAB FC(F)(F)c1cccc(-c2noc(CSc3nnc(-c4cccnc4)n3Cc3ccccc3)n2)c1 40033781 HFRKAZNHWSQQLE-UHFFFAOYSA-N 494.502 5.750 0 40 JKAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)ccc3o2)c1 40717343 OIDCUQBWBQISIB-UHFFFAOYSA-N 461.543 5.417 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)ccc1NC(=O)Cn1cccn1 48354202 XHPDXNDHXQOFCN-FMIVXFBMSA-N 460.534 5.350 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(S[C@H](C)C(=O)Nc4nccs4)sc3c2)c1 59489619 FDEIUFGLHJECFZ-CYBMUJFWSA-N 454.602 5.433 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](C(=O)O[C@@H](C(=O)c3cccs3)c3cccs3)C2)cc1 65563369 PBUPUTXKPHNVJL-XMSQKQJNSA-N 453.585 5.138 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3c(C)cccc3Cl)nc3ccsc3c2=O)c1 67217060 YVDUZSRVRJEAPU-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB Cc1ccc2c(c1)c1c3n2CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]3CCC1 68705078 JMSIAVVTCPGHIE-JGCGQSQUSA-N 468.644 7.635 0 40 JKAB CC(C)(C)OC(=O)N[C@H]1CCc2nc(-c3cccnc3)nc(Nc3cccc(C(F)(F)F)c3)c2C1 72341343 GCSLWZVTURVULM-SFHVURJKSA-N 485.510 5.683 0 40 JKAB CCOc1ccc(-c2c(C)sc3ncnc(NC4CCN(Cc5ccccc5)CC4)c23)cc1 94993311 VZEKHUOXVYZWRE-UHFFFAOYSA-N 458.631 6.142 0 40 JKAB O=C(COc1ccc(-c2nnco2)cc1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 96506645 PXTUPXIDLSXONF-BUDRCZIVSA-N 470.485 5.125 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccccc1 100633180 IUIQRGPGPXBRHV-YRKFHGTDSA-N 450.648 6.098 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4cccs4)CC3=Nc3nc4ccccc4n32)cc1OC 102625144 ULDVLRYXWDOBNV-IVCQMTBJSA-N 457.555 6.180 0 40 JKAB O=C(c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCCC[C@@H]1c1cccnc1 102795505 QUPRROQJISWPRR-SCTDSRPQSA-N 461.513 5.367 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 105093827 PMYPYMIGWWXKFQ-QHCPKHFHSA-N 499.419 5.676 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1Cc1ccc(Cl)cc1 106689055 PGIVAFQDMOVZKO-QQXSKIMKSA-N 485.992 7.309 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1 106781719 XDKLYZNPCNQESU-JLPGSUDCSA-N 479.985 6.343 0 40 JKAB Clc1ccc(COc2ccc(Cl)cc2CNc2ccc(Br)cc2)c(Cl)c1 107038952 HFTGTMYXYLTWRK-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB Cc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1 107555385 ZHJGQNAWQKFMNS-JAIQZWGSSA-N 452.919 5.687 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 108877556 FOUZHOVKULBYCM-FAHLNCGFSA-N 481.065 5.680 0 40 JKAB CC(=O)O/C(C)=C1\CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 123404445 JMQKTPZTDQXLKF-PAOAWEPHSA-N 460.611 5.340 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Cl)c1OCc1ccccc1 205781522 FXNOEYMHBPEFNM-UDWIEESQSA-N 489.977 5.306 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC[C@@H](C)C4)cc3)cc2)c1 216328787 VTEBBOHXDUSCRL-OAQYLSRUSA-N 477.630 5.280 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c2ccccc2O1 222622022 DBJOWLJIFRFBOS-DEOSSOPVSA-N 492.641 5.917 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 222799054 WYTFWOLLGBSFMD-NRFANRHFSA-N 465.421 5.321 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 222837317 BOPOVXZJJKMQKU-QHCPKHFHSA-N 473.375 5.061 0 40 JKAB O=C(NCc1ccco1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223071686 YYBXAXFRRWQMBX-MHZLTWQESA-N 486.999 5.432 0 40 JKAB CC[C@@H](NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1)c1ccc2c(c1)CCCC2 223104402 BSUTUQFZOUZGLV-RUZDIDTESA-N 469.467 5.807 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1 223123946 UVWZJEIEUIKINW-DNQXCXABSA-N 461.587 5.433 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 223241721 MYTGKNBWYXQEDM-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 223565436 VVMPTCJEJAARHM-IBGZPJMESA-N 451.032 5.176 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 223594762 HRWSOWKYDQAYHB-HXUWFJFHSA-N 495.845 5.205 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1ncc(Br)cc1Cl 223912905 QCSATHRHANUVFV-UHFFFAOYSA-N 457.180 5.898 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)c(Cl)c3)ccc2C)c(C)c1 224141216 DGMCNGOETCVGMU-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)c1 224294303 GYWDRFVGGCOBAW-JWQCQUIFSA-N 459.018 6.320 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)OC)c3)o2)cc1 224355295 TXRGZPNHJNFMTP-CLJLJLNGSA-N 483.593 5.868 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1Cl 224479593 UFBLPNRWBXBVNS-ZEQRLZLVSA-N 480.420 7.134 0 40 JKAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1C 224492240 CNOJCNRZWBYFOL-NHCUHLMSSA-N 455.425 5.459 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1 224617085 MNQOVGJQOHHNPZ-RPBOFIJWSA-N 457.555 5.623 0 40 JKAB CSc1cccc(N(Cc2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2)S(C)(=O)=O)c1 224804995 QVTXWDUYJCSVHZ-UHFFFAOYSA-N 462.681 5.319 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1 225038495 LPBLCTWJMRNTPK-RRPNLBNLSA-N 483.641 5.356 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br 225093982 RBRWDLXIBOIVPM-QFIPXVFZSA-N 489.454 5.285 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1C 225149433 CSJRVYJYPXVYCB-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)N[C@H](C)CC)cc1OCC 225162727 QTZUIYCTQVXLND-UXHICEINSA-N 489.056 5.402 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1Cl 225233188 IAKJPABSFYUREZ-WOJBJXKFSA-N 493.441 5.212 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1C 225266691 XDCHJILDGLYLQW-CLJLJLNGSA-N 491.661 5.151 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 225279783 PNPIRHPZSMZVHB-AREMUKBSSA-N 463.021 5.439 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 225296497 ISJKHVXPWPYJCV-XMMPIXPASA-N 491.459 5.801 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 225365328 BRLBRWLSPLNWAE-MUUNZHRXSA-N 456.630 5.402 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225610952 AEOJNGYONZMBKM-JTSKRJEESA-N 465.034 5.434 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 225619021 WWKYWALFINQOEC-QHCPKHFHSA-N 473.375 5.061 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 225649228 AIXZKUPSXSGJQY-HHHXNRCGSA-N 493.047 5.448 0 40 JKAB Cc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c(C)c1 225803211 UEVCORTVMWOBLZ-KRWDZBQOSA-N 487.046 5.421 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 225984243 CNDINYWYONHLOW-UHFFFAOYSA-N 463.386 5.308 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N(C)c2ccc(C)c(C)c2)C2CCCCC2)c(C)c1 226042986 VFEPGJRVCRNURG-UHFFFAOYSA-N 456.652 5.215 0 40 JKAB CCCOc1ccc(-c2cccc(C(=O)O)c2)cc1[C@H]1C[C@@H](NC(C)=O)C[C@@H](c2ccccc2)O1 257201883 AJMPPNFXHACCKG-SAAIGDAKSA-N 473.569 5.938 0 40 JKAB CC(C)CC(=O)N[C@]1(C)C[C@H](c2cc(Cl)cc(Br)c2O)O[C@@H]2C[C@H](C)CC[C@H]21 257202671 AMVLNRUALNGUJA-JNMDGONASA-N 472.851 5.995 0 40 JKAB CC(C)CCC[C@@]1(C)Oc2ccccc2[C@H]2OC[C@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21 257207020 BFZDEUFPPUNXTI-ZGZOUGAKSA-N 457.655 6.759 0 40 JKAB CCN(C(=O)c1ccccc1-c1ccccc1)[C@@H]1C[C@H](c2ccccc2)OC2(CCNCC2)C1 257300234 RTPBOFYXQKDFDZ-LEAFIULHSA-N 454.614 5.858 0 40 JKAB COc1cc(C(=O)N2CCC[C@H](Cc3cccc4ncccc34)C2)ccc1OCc1ccccn1 257322484 WGDRCLZUCCNLPN-OAQYLSRUSA-N 467.569 5.312 0 40 JKAB O=C(CSCc1c(F)cccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 408544714 IXUUIQCUMGFROA-UHFFFAOYSA-N 469.025 5.646 0 40 JKAB Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 408560106 ATLLKSQUDLOKPN-UHFFFAOYSA-N 457.386 5.597 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(C)cc3C)cc3cc(Cl)ccc32)c(C)c1 408581808 ULKCXJMZIGNJDK-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1c(Cl)cccc1Cl 408590145 JQJJMSWHOFYIJA-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2ccc(C)cc2)cc1 408610493 RJLJPGHPEIXZDO-UHFFFAOYSA-N 482.602 5.015 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3ccccc3F)c(Br)c2)C(=O)O)n[nH]1 408632202 OQNRGFDRVTXCNP-WQRHYEAKSA-N 492.370 5.456 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3cn(C(C)C)c4ccccc34)C(=O)O)o2)c1 408632258 IFLSZSLVVGGBBX-NHDPSOOVSA-N 465.531 5.507 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)sc2n1 408636342 OPMSDRJWCMIURH-UHFFFAOYSA-N 466.676 5.498 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4c(C)cccc4C)C3)cc2)c1 408642527 OTEXGJOUELBYDV-JOCHJYFZSA-N 456.586 6.519 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1 408674076 XIXTZFOZOUUOCK-UHFFFAOYSA-N 469.722 5.464 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 408674891 DSUDMFKOZYDWAD-UHFFFAOYSA-N 466.537 6.718 0 40 JKAB CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408681318 HSPJZJVQKVNRNN-AEFFLSMTSA-N 477.775 5.546 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccccc2N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408682271 KSMCFUFLZZLGBV-RAWLKHAVSA-N 498.582 5.952 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(C)c(Cl)c3)n2)cc1 408697358 GPJCSBGQWLMDNP-UHFFFAOYSA-N 451.357 6.364 0 40 JKAB CN(Cc1ccccc1)C(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704195 KSPDAMIYYDPBEU-VWLOTQADSA-N 450.991 5.386 0 40 JKAB CCOc1cc(C)c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1C(C)C 408884687 YXBJTIWVFYSRIX-MTJSOVHGSA-N 456.539 5.331 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1cccc2ccccc12 409112083 AWJMVPKANLUKNO-UHFFFAOYSA-N 496.832 7.764 0 40 JKAB Cc1ccccc1NCc1cc(Br)c(OCc2ccccc2Cl)c(Br)c1 409112089 BTVQHUQJTJOEGK-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc(Cl)c1OCC 409175632 TYVBFSDJZYNWMM-XDHOZWIPSA-N 474.966 5.121 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C1=O 409223016 YNSVUOQZZMBQPS-WOJGMQOQSA-N 497.329 5.456 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409229469 PKYZXNNLAGQEAG-GIJQJNRQSA-N 486.804 6.681 0 40 JKAB Cc1ccc(COc2c(Br)cc(-c3nc4ccccc4s3)cc2Br)cc1 409270260 OJNYSXVULGVJJG-UHFFFAOYSA-N 489.232 7.376 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O)c1ccc(Cl)cc1 409366173 ZCPMNANHUPMSPT-QFEZKATASA-N 486.980 6.262 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3cc(C)ccc3C)c(Br)c2)cc1 409375457 KYIBKZHYBJRKOZ-UHFFFAOYSA-N 467.407 6.258 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(Cl)c(Cl)c3)cc2Cl)c1C 409376764 AXJXVDKWDGYTEH-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB CC(C)Cc1nc(CCc2cc(Cl)cc(Cl)c2)c(C(=O)O)cc1-c1cccc(Cl)c1 585265641 VYUVUSCVYCBFIS-UHFFFAOYSA-N 462.804 7.391 0 40 JKAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCCn3ccc(C)n3)cc2)CC1 585273410 NQWLTXOHQTWFPU-GDLZYMKVSA-N 477.649 5.419 0 40 JKAB O=C(c1ccc(-c2nc[nH]n2)cc1)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 618017793 PRXLAPCPVGJQIV-UHFFFAOYSA-N 471.605 5.211 0 40 JKAB Cc1cncc(C(=O)N2CCC3(CCCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)c1 643558548 PMNGCYCPAMFIQC-UHFFFAOYSA-N 470.013 5.039 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccc(F)cc3)cc2c1 875055 PWSJYGCGFWHPBS-UHFFFAOYSA-N 475.545 5.104 0 40 JKAB CCc1cc([C@@H](c2cccc(Cl)c2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 1298780 QPMFTKSYUZOAND-HSZRJFAPSA-N 454.039 5.553 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)Nc4ccc5c(c4)OCCO5)c23)C1 1377289 VFWCBVYVSXVIME-CYBMUJFWSA-N 467.616 5.196 0 40 JKAB Cn1nc(C(F)(F)F)c(COC(=O)Nc2ccc(Cl)cc2)c1Oc1ccc(Cl)cc1 1391437 WTFOGGLRLGWADV-UHFFFAOYSA-N 460.239 6.287 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccc(-c2ccccc2)cc1 1911834 CLIDGIKOMNWUPM-UHFFFAOYSA-N 491.996 6.930 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)cc1Br 2050823 BPUHUHBIGHXNDD-UHFFFAOYSA-N 471.738 6.480 0 40 JKAB COc1ccc(C(=O)N2c3ccc([C@]4(C)CC(C)(C)Nc5ccccc54)cc3C(C)=CC2(C)C)cc1 2066386 LVOCJHOSBPCIMH-YTTGMZPUSA-N 480.652 7.438 0 40 JKAB S=C1NC2=C(CCC/C2=C\c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2Cl)N1 2066680 AXHXMKCLSMBUIF-MEJUDOHFSA-N 470.252 7.341 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@@H]3C[C@@H](C)CC(C)(C)C3)c3cc(Br)ccc3n2)cc1 2088830 QGRYFGNCTRXEDI-YLJYHZDGSA-N 465.435 6.917 0 40 JKAB CCOc1ccccc1[C@H]1N(c2ccc(C)cc2)N=C(C(C)=O)N1c1ccc(OC)c(Cl)c1 2177855 OEBVEYVBXIKGCT-AREMUKBSSA-N 463.965 5.984 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O 2230758 QIDJSGGWFCVKET-JOCHJYFZSA-N 470.506 5.175 0 40 JKAB O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1ccc2ccccc2c1 2259913 NRNKJCGCPMUGDI-UHFFFAOYSA-N 453.929 5.899 0 40 JKAB Cc1ccc([C@H](NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 2320316 HPZLXLZOLFFMMK-VSGBNLITSA-N 474.560 5.108 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1cccc2ccccc12 2634821 CBDHGTBZTMJLQD-UHFFFAOYSA-N 473.504 5.548 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nnc2-c2ccccc2)c1 2684578 PKLYYOIGSSLURR-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB COc1ccc(CNc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1 2714875 YFPOEVKVADGFJT-UHFFFAOYSA-N 474.486 6.727 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1cccc(Cl)c1 2720890 HXHGVFUFXOUEEE-UHFFFAOYSA-N 478.936 5.390 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2SCC(=O)Nc2ccc(F)cc2)cc1 2721597 KHVFMQHKNBHTTI-UHFFFAOYSA-N 482.558 5.353 0 40 JKAB O=C(CNc1cccc2ccccc12)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1 2887761 SGDHVOCGQHRXPW-UHFFFAOYSA-N 475.923 6.610 0 40 JKAB O=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2)c1ccc(Br)cc1 3212540 FFHHHDDKUFXNBG-UHFFFAOYSA-N 455.377 5.894 0 40 JKAB CN(c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 3214855 KCCXWTVBKASSCA-UHFFFAOYSA-N 498.910 5.201 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc3)cc12 3221621 UZBUAAAAOQJRQD-UHFFFAOYSA-N 477.538 5.262 0 40 JKAB COc1ccc(/C(=C\c2ccc(OC(F)F)c(OC)c2)C(=O)OCc2c(C)noc2C)cc1OC 3284691 ZLCVLTSWMPGOJZ-VCHYOVAHSA-N 489.471 5.203 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\Nc3sc4c(c3C(=O)NC3CC3)CCCC4)c3ccccc3C2=O)cc1 3342949 GGCRFQDVHUWOIW-KQWNVCNZSA-N 497.620 5.468 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(CC)cc1)N(C(C)=O)c1ccccc1-2 3655230 WQIAFRHSQUVTHU-RUZDIDTESA-N 462.619 6.218 0 40 JKAB CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12 4149911 LWESVAXZNLNFCM-UHFFFAOYSA-N 478.526 5.218 0 40 JKAB COc1cccc([C@H]2CC(c3cc(OC)c(OC)c(OC)c3)C[C@H](c3cccc(OC)c3)N2)c1 4777459 XGAOYRXAHVWLHY-JWQCQUIFSA-N 463.574 5.679 0 40 JKAB O=c1c(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c(O)c2c(n1-c1ccccc1)CCCC2 8384820 XLULDTGMGWSUHY-UHFFFAOYSA-N 484.788 5.215 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1c[nH]nc1-c1ccccc1)N(C(C)=O)c1ccccc1-2 8694493 XBQZXKYUISHTJB-VWLOTQADSA-N 486.601 5.655 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCOc3cc(C)cc(C)c3)CC2=O)c1 8758582 FWVLVIPLKFMZGK-OAQYLSRUSA-N 485.584 5.270 0 40 JKAB Cc1cc(C)c(NC(=O)Cc2csc(SCC(=O)Nc3ccc(Cl)cc3)n2)c(C)c1 8852583 ZVGKHRYKGVUUMF-UHFFFAOYSA-N 460.024 5.634 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9119100 GXDDSMCBESIPHL-UHFFFAOYSA-N 470.610 5.462 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1Sc1ccc(Cl)cc1 9120642 KFEUHHACCXATFR-UHFFFAOYSA-N 453.976 6.272 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl 9191209 LCEXKUNHOUFSTD-UGKGYDQZSA-N 478.054 5.063 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(C)[C@@H]3CCCc4ccccc43)nnc2-c2ccncc2)cc1 9222860 FVVLWZRLRHYRMK-RUZDIDTESA-N 499.640 5.356 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1Br 9234514 JVFZWOFHCHIKFC-UHFFFAOYSA-N 459.815 7.214 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 9238930 CSYHOGBCZPJKNQ-ZWKOTPCHSA-N 497.930 5.055 0 40 JKAB Cc1ccccc1OCc1nn(CN2CCC(c3ccccc3)CC2)c(=S)n1-c1ccccc1 9290902 VWXDUYFAUMYBOE-UHFFFAOYSA-N 470.642 6.128 0 40 JKAB COc1ccc2c(c1)c(C(=O)COc1cc3oc(=O)c4c(c3cc1Cl)CCCC4)c(C)n2C 9293414 KQQYLPBELXQSFT-UHFFFAOYSA-N 465.933 5.396 0 40 JKAB CCOc1ccc([C@@H](c2c(-c3ccccc3)n[nH]c2O)c2c(O)n[nH]c2-c2ccccc2)cc1 9296727 WIFQQTDQXJITEF-UHFFFAOYSA-N 452.514 5.457 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N1CCC[C@@H]1c1cccs1 9376796 RVJFLQXRCGTESY-GOSISDBHSA-N 450.589 5.104 0 40 JKAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCc2ccccc2C)cc1 9382886 YOIVAFMPDMDFJB-UHFFFAOYSA-N 474.611 5.301 0 40 JKAB CCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)cc1 9394542 RJAKZIGEBLQFSZ-UHFFFAOYSA-N 475.589 5.504 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)N3N=CNC3=N1)[C@@H](c1ccccc1)O2 9461771 HJCNNKDNSZARKL-XZOQPEGZSA-N 491.776 5.907 0 40 JKAB COc1cc(OC)cc([C@@H](Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)c2nccn2C)c1 9467088 VHNFQYSRJOZZNC-JOCHJYFZSA-N 492.004 5.964 0 40 JKAB O=C(Oc1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1)c1ccco1 9500140 LBDGBEZEEMDUJK-UHFFFAOYSA-N 471.079 5.913 0 40 JKAB CCN(CC)C(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)n(C)c2ccccc12 9504925 RHZXPSFWDMYZDP-NDEPHWFRSA-N 451.570 5.259 0 40 JKAB COc1cccc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)c1 9578154 SPSGTSQSKKEQQD-UHFFFAOYSA-N 466.563 5.454 0 40 JKAB COC(=O)c1c(SCc2ccccc2C)nc2ccccc2c1OCc1ccc(Cl)cc1 9640187 KDDHHFGQVUZCNA-UHFFFAOYSA-N 463.986 6.855 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc2Cl)c(C)c1 10112011 GUYOEORHNODXCU-IBGZPJMESA-N 499.076 6.546 0 40 JKAB COc1ccc(NC(=O)[C@H](Sc2nnc(Cc3csc(C)n3)o2)c2ccccc2)cc1Cl 11104055 QPCCDDJEJHGNLK-HXUWFJFHSA-N 487.006 5.559 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1sc2nc(-c3ccc(Cl)cc3)cc(-c3ccco3)c2c1N 12250429 PSZRALFVINVLMB-UHFFFAOYSA-N 494.403 7.673 0 40 JKAB CN1CCN(c2nc(-c3ccccc3Cl)nc3c2sc(=S)n3-c2ccccc2)CC1 12416759 NFZFRRXZTGEVIN-UHFFFAOYSA-N 454.024 5.284 0 40 JKAB COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2CC(=O)Nc2cccc3ccccc23)cc1 12420653 RCHIWCZACIQOGH-PMERELPUSA-N 461.565 5.916 0 40 JKAB biogenic,in-vitro COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(F)cc2)c1 12479078 DBQZAZGQBDQKIE-XMMPIXPASA-N 450.510 5.264 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(Br)cc32)cc1 12486456 GCOANCAQABPAKG-UHFFFAOYSA-N 499.206 6.044 0 40 JKAB COCCCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccc(C(C)(C)C)cc1 12496811 XTIQCSDZCYMLHS-UHFFFAOYSA-N 480.678 5.935 0 40 JKAB CSc1ncc(C(=O)OCc2csc(COc3ccc(F)cc3)n2)n1-c1ccccc1 12535892 PZCUKLNCJWQSKE-UHFFFAOYSA-N 455.536 5.126 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)c1ccc(OC(F)F)cc1 12657677 FSXHGHJKYILHPC-UHFFFAOYSA-N 493.551 6.153 0 40 JKAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2cc(C)cc(C)c2)cc1 12712689 UPKCYHRCFXTYQA-GDLZYMKVSA-N 497.643 5.293 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2)n1Cc1ccco1)C(=O)Nc1cccc(C(F)(F)F)c1 12751915 HUBFPZILOJPVFD-OAHLLOKOSA-N 472.492 5.725 0 40 JKAB C[C@@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)N(c1nccs1)C1CCCCC1 12819059 KIXTYANIVKATFD-MRXNPFEDSA-N 464.620 5.119 0 40 JKAB O=S(=O)(Oc1ccc(Cl)c(Cl)c1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 12958113 PDBRACCBLFTTOG-UHFFFAOYSA-N 498.693 6.621 0 40 JKAB O=C(CSc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)c1ccc(Cl)s1 13057503 OMLNESGIJKEFKO-UHFFFAOYSA-N 480.080 5.092 0 40 JKAB CCOc1ccccc1OCCCC(=O)Oc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C)c2)cc1 13108921 OOOPYTBRDYIOHZ-UHFFFAOYSA-N 497.613 5.292 0 40 JKAB CS(=O)(=O)c1ccc(C(=O)N(CCc2ccccc2)c2nc(-c3ccccc3)cs2)cc1 13110042 YMCYMBIPBJNRDG-UHFFFAOYSA-N 462.596 5.103 0 40 JKAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1 13146265 WZSPFWBEVWJDIN-UHFFFAOYSA-N 454.573 5.270 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O 13495923 ITHYOBUXIKEVAS-SANMLTNESA-N 484.648 5.443 0 40 JKAB COc1ccccc1CN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1C 13497430 XMWCFKVYYCNMEE-AREMUKBSSA-N 476.642 5.898 0 40 JKAB Cc1cc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C 13498968 JIGCSUOOOSSTNJ-AREMUKBSSA-N 488.636 5.305 0 40 JKAB Cc1cc(C)c2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13499038 KAJRDQYTUXNHJB-JYFHCDHNSA-N 492.668 5.015 0 40 JKAB Cc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccc(C)cc2C)cc1 13501774 KWLFFKXOFIXHHZ-VWLOTQADSA-N 492.645 5.086 0 40 JKAB CCOc1ccccc1NC(=O)CSc1ncnc2c(-c3ccc(Cl)cc3)nsc12 13510970 BZBWQAAKKDJHFO-UHFFFAOYSA-N 456.980 5.536 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 13628132 WKANWGRLASXAPF-INIZCTEOSA-N 485.411 6.949 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@H](C)Oc1ccccc1Cl 13870887 TVJTZPJKBSJCJO-INIZCTEOSA-N 466.994 5.975 0 40 JKAB O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 13940691 ZBVPZTVHJSGIED-LZKSSZAGSA-N 462.927 7.055 0 40 JKAB CCCCCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 14135543 CPMFPGQSUGGSFZ-UHFFFAOYSA-N 477.841 5.144 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(N2CCCC2)cc1 14273159 DXJUDUJBFXQLKK-UHFFFAOYSA-N 454.162 5.073 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 14275531 LAHHPZZDHXBMKR-UHFFFAOYSA-N 487.968 6.437 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc2c(Br)cccc12 14277484 JZJWHNAUSVNGBS-UHFFFAOYSA-N 489.394 7.140 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 14279143 FLIDHEAWCVJXTJ-UHFFFAOYSA-N 477.992 5.099 0 40 JKAB COC(=O)c1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)ccc1Cl 15659606 AEFJZCWEAUHHPH-OPIFHRFKSA-N 495.962 5.550 0 40 JKAB CCOC(=O)C1CCC(CNC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)CC1 15778781 ZHBSCARRJKBRES-QVHXHXEWSA-N 496.995 5.148 0 40 JKAB Cc1cccc(-c2csc(-c3nc(-c4ccc(OCc5ccccc5)cc4)no3)c2-n2cccc2)c1 15829100 XVWYULYNESAZAF-UHFFFAOYSA-N 489.600 7.810 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 15906533 IHOIFNZBCUNNSJ-XRNNXZOBSA-N 497.372 7.708 0 40 JKAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@@H]12 16044167 AXAFXBOWUJFOJU-BVAGGSTKSA-N 459.981 5.158 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc5ccccc5c4)c3)nc2c1 16611181 DMIDJKMCEJBLKN-SFHVURJKSA-N 479.605 7.288 0 40 JKAB Cc1ccc(C(=O)Cn2nc(CNc3ccc(Cl)cc3)n(-c3ccccc3C)c2=S)cc1 16769331 HISJHFZXHVVCBK-UHFFFAOYSA-N 463.006 6.169 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 16956533 QCXOABVQUSRGMR-UHFFFAOYSA-N 494.882 5.726 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccc2Cl)n2nc(-c3cccc(C)c3)nc2N1 17135541 QMOPJBBANCHNHV-QFIPXVFZSA-N 456.937 5.230 0 40 JKAB O=S(=O)(c1ccc(Cl)c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19942834 SPIXWLUITTYCFV-UHFFFAOYSA-N 477.029 5.589 0 40 JKAB O=C(Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3)Nc1cccc(C(F)(F)F)c1 19996414 FBJVFAFKKSBWQQ-UHFFFAOYSA-N 483.515 5.661 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(F)cc3)ccc2Cl)c(C)c1 20490609 UOGHNXSDZOQGQZ-INIZCTEOSA-N 460.958 5.388 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 20493321 CCZHOGDVNQKCDN-UHFFFAOYSA-N 477.413 5.232 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1ccc(SCC(=O)Nc2ccccc2C(F)(F)F)nn1 20515737 HKAMPOZCRIJXST-UHFFFAOYSA-N 486.544 6.325 0 40 JKAB Cc1cc(N2CCN(C3CCCCC3)CC2)n2nc(C(F)(F)F)c(-c3ccccc3Cl)c2n1 21150431 VJXMLULPGRQFGW-UHFFFAOYSA-N 477.962 5.832 0 40 JKAB Cc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(C(F)(F)F)c(-c3ccccc3Cl)c2n1 21150439 NFFHAXOIIXTTAE-UHFFFAOYSA-N 485.941 5.699 0 40 JKAB C[C@H]1C[C@H](N(C(=O)Cc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 21266936 DGFHCQCEGVITGV-LVXARBLLSA-N 450.538 6.036 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1cccc2c(Br)cccc12 21580564 VEEDWNBQALGCHZ-UHFFFAOYSA-N 472.342 6.407 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 22233566 OHULUNNABDRHJO-UHFFFAOYSA-N 497.375 5.116 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1 22530277 OJQGTJQSPNHPPM-LJQANCHMSA-N 450.538 7.179 0 40 JKAB COC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 22536917 CYZZIVUUMQMRFI-ZRDIBKRKSA-N 454.935 5.221 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1N1C(=O)c2ccccc2C1=O 22578677 LETUWAXVBGPARK-YRNVUSSQSA-N 467.308 5.455 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CN2CCN(Cc3cccc4ccccc34)CC2)cs1 22786918 RRLFGBVNMOQWLV-UHFFFAOYSA-N 486.641 5.307 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(Cl)cc3)c(=O)[nH]2)cc1 23118960 VBLSQEWLLJDTAO-UHFFFAOYSA-N 489.047 5.451 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc5oc6ccccc6c5c4)c23)C1 25747894 SRBGCTAOVJXVTD-QGZVFWFLSA-N 485.609 6.340 0 40 JKAB Cc1ccc([C@H](NC(=O)CSc2nc(C)c(C)n2C[C@H]2CCCO2)c2cccs2)cc1 26682957 LTQQNUGTBUQUKJ-OFNKIYASSA-N 455.649 5.047 0 40 JKAB COC(=O)/C=C/c1cccc(N(Cc2ccc(Br)cc2)C(=O)C2CCCCC2)c1 28475716 CONQVBGTNLJASN-NTCAYCPXSA-N 456.380 5.749 0 40 JKAB O=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1ccc(-c2cccc(Cl)c2)o1 32126994 DGVZOKHQTHKCHY-UHFFFAOYSA-N 464.908 7.814 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)Cn3c(NCc4ccccc4)nc4ccccc43)c2C)cc1 32957804 HXKODLFRSUCQCX-UHFFFAOYSA-N 464.573 5.398 0 40 JKAB Cc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4Cl)sc3c2)c1C 33019015 NMXCSFGTTXBNTA-UHFFFAOYSA-N 497.045 6.941 0 40 JKAB Cc1ccc(-c2nc(CSc3nc4c(-c5ccccc5)cn(C)c4c(=O)n3C(C)C)c(C)o2)cc1 33114579 IAAQMIYOKWWYMJ-UHFFFAOYSA-N 484.625 6.547 0 40 JKAB CCOc1ccc2nc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)sc2c1 33459674 RUWHSDCKPPXPQX-UHFFFAOYSA-N 470.592 7.214 0 40 JKAB COc1ccc2nc(SCC(=O)N3N=C4/C(=C\c5ccco5)CCC[C@H]4[C@@H]3c3ccco3)[nH]c2c1 33481540 JGOCKSXENTXRSV-BHVONHDVSA-N 488.569 5.673 0 40 JKAB COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)CSc2ccccn2)[C@@H]3c2ccc(OC)cc2)cc1 34840383 TUKGITGPLOTJJJ-GVSWJZRSSA-N 499.636 6.014 0 40 JKAB C/C(=C\c1ccccc1)[C@@H]1C(=O)N(c2ccccc2C)CC(=O)N1c1ccc(Br)cc1 35141405 ODNQFUGEYMTACX-OJHGWFAHSA-N 475.386 5.609 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1 35526372 FSOJWSZXMAOQKB-RFYHMHFQSA-N 492.641 6.161 0 40 JKAB C[C@H](Oc1cccc2ccccc12)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 38754567 GXUYWICEBKXJGO-FQEVSTJZSA-N 451.566 6.774 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 38860800 YBQNWKZDRPVYQE-GOSISDBHSA-N 489.830 7.290 0 40 JKAB CN1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 44699047 BTWLIFRLOVAGRN-IHMJZKOGSA-N 479.363 5.132 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c(C)c1 44841275 YYRFJVNLOCCFRV-MSOLQXFVSA-N 483.461 5.029 0 40 JKAB COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)[C@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)cc1 47139532 XVOKGWXJRLXHDE-DEPKNDGFSA-N 484.668 5.271 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641772 LGKICKJPJCNGCW-VWLOTQADSA-N 490.677 5.852 0 40 JKAB COc1ccc(-c2nc3n(c2NC(C)(C)C)CCN(Cc2cc4c(cc2Cl)OCO4)C3)cc1 57729988 DOQVLEHWSDVFTI-UHFFFAOYSA-N 468.985 5.167 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)cc1 67217705 SAMFEOHSPBNMDZ-UHFFFAOYSA-N 485.581 5.799 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cn1-c1ccc(F)cc1 67245381 SHWUBZBBESRLPG-UHFFFAOYSA-N 467.378 5.745 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]12 100519416 FCEGSDBZPBMBJR-PDPQZYGGSA-N 491.587 5.801 0 40 JKAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)cc2)cc1 100739341 DIHHFVNTAAYRPO-LYBIEXDWSA-N 473.038 5.018 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C[C@H]5c5ccccc5)[C@H]4C3=O)c2)cc1 102646654 XCMQQPSOVYKGML-CBEGLIIFSA-N 450.538 5.177 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(OC(C)C)cc1 102984631 WFEAKMCOMLURLZ-LJAQVGFWSA-N 474.645 7.847 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccccc3)o2)C(=O)N1Cc1ccc(Br)cc1 106723685 VFHWAPPYAVLLMR-PDGQHHTCSA-N 472.385 6.430 0 40 JKAB Fc1ccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1Cl 107043356 GOEWNYMGJMLZNA-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB CCCOc1c(Cl)cc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1OCC 107832579 IJVSXMVQYBZLJX-UHFFFAOYSA-N 455.732 5.330 0 40 JKAB CCOC(=O)c1cn(Cc2ccc(Br)cc2)c2ccc(C(F)(F)F)cc2c1=O 199733143 KWFUTBLESOFAAH-UHFFFAOYSA-N 454.242 5.008 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1O[C@@H](C)CC 214944491 BVISBFJLUPETKL-PCXKXAPESA-N 490.419 6.262 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 222502064 LYWICCOODBWEMZ-FDDCHVKYSA-N 477.070 5.304 0 40 JKAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 222732731 PIBPFSYLPNHNEF-INIZCTEOSA-N 453.435 5.007 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 222753601 HMRNUDKORWYYSU-AREMUKBSSA-N 478.633 5.330 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222986607 ASBASPAGXFRSCB-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223128942 RWFNVLXTADZUDW-XMMPIXPASA-N 493.003 5.125 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223132350 XBNSGFCCKKSNPH-DEOSSOPVSA-N 456.630 5.851 0 40 JKAB COc1ccc2cc(S(=O)(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)ccc2c1 223156386 FTJAESPUGVLGMY-UHFFFAOYSA-N 488.609 6.199 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 223303328 LPNJCDAIPZLEBU-RNAHPLFWSA-N 484.684 6.297 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223315302 BTBJJMDEWRACBY-KRWDZBQOSA-N 499.866 6.139 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223401710 WAODKHOMAMXVHP-DQEYMECFSA-N 460.002 6.476 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccc(OC)cc3)o2)cc1 223437587 MKYGHMKAZZRBSV-SXOMAYOGSA-N 485.609 5.922 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1 223442386 NWXVKCPQTMKICA-HHHXNRCGSA-N 476.592 5.104 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 223487528 ZKNYUPMFOJSLKC-SANMLTNESA-N 478.633 5.225 0 40 JKAB O=C(NCCOc1cccc2ccccc12)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 223559763 RXTODUNURXGJFO-UHFFFAOYSA-N 478.636 6.103 0 40 JKAB CC(C)c1ccc(-c2noc(CN(C)S(=O)(=O)Cc3ccc(Cl)cc3Cl)n2)cc1 223630631 UHCBTCMRHINSKY-UHFFFAOYSA-N 454.379 5.129 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 223652761 MUKKOBJGFIHGPA-XMMPIXPASA-N 452.639 5.395 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223788206 WFGCIFLKKFZZQB-GOTSBHOMSA-N 475.643 5.521 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)cc1 224244773 OMEDUOHRFNMZCX-FTJBHMTQSA-N 454.599 5.757 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224376428 YKZOJBVZTQMPSZ-SFHVURJKSA-N 493.475 5.859 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 224470530 BUYCLMBJOMRBAX-QHCPKHFHSA-N 463.449 5.993 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 224523273 KNNPHWGGPSTFNL-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)c1 224524614 YAYTYUBKMBLPET-DQEYMECFSA-N 456.571 5.067 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)c1 224545107 VILUWKCNNPMTGZ-RPWUZVMVSA-N 461.974 6.181 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224702429 MXKQNDMYHPTRBS-NRFANRHFSA-N 469.840 5.769 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 224733109 RIOZWYNYQKEQSP-RUZDIDTESA-N 457.058 5.976 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C(C)C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224757162 YHQAIWWKKDDPHP-QFIPXVFZSA-N 450.623 5.363 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224790601 SZQIVVBNVRELTN-UHFFFAOYSA-N 493.412 5.383 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 225036238 GZYVALZIDMHIHR-VWLOTQADSA-N 483.439 5.701 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 225178287 KGJBRNMMZMHNSQ-RUZDIDTESA-N 471.041 5.592 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225344105 TZRCLVYXFLGNQK-ZWKOTPCHSA-N 493.475 6.002 0 40 JKAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225450691 QQANKWWLFNPFRQ-QHCPKHFHSA-N 461.071 5.588 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)N[C@H](C)CC)c(Br)c1 225480428 PLLOPUMLTRKABF-XMSQKQJNSA-N 489.454 5.112 0 40 JKAB CC1CCN(CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)CC1 225529472 MSUFQZQTSZBMFN-UHFFFAOYSA-N 489.487 6.945 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225549983 WCQNRSKLDRYVHK-NVQXNPDNSA-N 499.655 5.611 0 40 JKAB CN(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(=O)(=O)c1ccc(Cl)cc1 225631150 GYMIRBAWLPJFEB-UHFFFAOYSA-N 473.038 5.067 0 40 JKAB CC[C@@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccc(C)c(C)c1 225711793 UJKRFOBHEGWLAV-AREMUKBSSA-N 458.671 7.270 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 225803581 BBNHSBOMGCWRFX-SFHVURJKSA-N 471.022 5.811 0 40 JKAB CCOC(=O)c1cc(I)c(OCc2cccc3ccccc23)c(OC)c1 226325060 RVYMCJAFLODYLC-UHFFFAOYSA-N 462.283 5.209 0 40 JKAB COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@@H]4C(C(C)C)=C[C@@]3(CC[C@@H]12)c1c(OC)ccc(OC)c14 230087078 RBBZVTLSFMUCIE-WLUIXHRFSA-N 452.635 6.421 0 40 JKAB CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@]21C 256447745 USLXSBTYECTZSS-QYPNRAAOSA-N 476.742 5.161 0 40 JKAB Cc1cncc(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c1 257233972 GRODPBKTYYEGOX-UHFFFAOYSA-N 457.618 5.100 0 40 JKAB Cc1c(C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4cnccc4c2)C3)cccc1N1CCOCC1 257275312 NOVRWZBGKVUGLQ-UIOOFZCWSA-N 455.602 5.006 0 40 JKAB O=C(c1ccc(Cc2ccccc2F)nc1)N1CCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257304177 SKJWCHAWTIZWLH-RUZDIDTESA-N 459.496 5.507 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)Nc1ccc(F)cc1F 408555421 FXVFBVPKVXPZAK-UHFFFAOYSA-N 487.311 5.090 0 40 JKAB Cc1ccc(COc2ccc([C@@H]3SCC(=O)N3c3ccc(Cl)cc3)cc2Br)cc1 408557957 QYAQSVZOHJEDJN-QHCPKHFHSA-N 488.834 6.769 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3Cl)cc3cc(Cl)ccc32)c(C)c1 408582452 WNVWPLKOOAKYHG-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccccc3C)cc2)cc(Cl)c1OCc1ccccc1 408618207 DXYSAFFKQXZBBX-UHFFFAOYSA-N 487.983 7.671 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3c(OC(C)C)ccc4ccccc34)C(=O)O)n[nH]2)c1 408634333 UNCOQWQVTOWUNL-UCQKPKSFSA-N 491.569 5.647 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)o1 408639457 XDFRJUBXUOMFSZ-UHFFFAOYSA-N 458.754 5.648 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc3ccccc23)cc1 408646445 OJPIILAQFROMSE-UHFFFAOYSA-N 498.535 5.541 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2ccc(Br)cc2)cc1 408696480 AEOCUBLTHBUCAC-UHFFFAOYSA-N 497.780 5.920 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1 408698085 NMBBPTJPEOZOJU-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl 408774271 BULIPHMLQFBJKG-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)c(Br)c1 408998200 KRAUCEKMSPTQTB-IBGZPJMESA-N 492.801 5.658 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)cc1C 409010118 ACPJOBDJRLEFBJ-UHFFFAOYSA-N 466.390 5.736 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCc1ccc(Br)cc1 409122188 YIRSVYKRNZJFBX-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB CC(C)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21 409123511 GSITTYSDSSVECQ-NHDPSOOVSA-N 469.404 6.296 0 40 JKAB S=C(c1cn(Cc2ccccc2)c2ccc(Br)cc12)N1CCc2ccccc2C1 409196788 YWRTUPYPOVZQGJ-UHFFFAOYSA-N 461.428 6.186 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1c1cccc(Cl)c1 409213081 SDNKBDHHJFJJAO-GZTJUZNOSA-N 453.932 6.201 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409263104 GYTCKZIGOAEEMD-UHFFFAOYSA-N 471.022 5.825 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(Br)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 409327856 XGXPAEYPZFSPLX-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(COc2cc(C)ccc2C(C)C)n1CC 409342937 HBNMHUDGDZDOIR-UHFFFAOYSA-N 466.651 5.910 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O 409347252 NIHJJCMLMRIOGS-OEAKJJBVSA-N 492.528 5.088 0 40 JKAB O=S(=O)(c1ccccc1)c1nnn2c1nc(Nc1ccc(Oc3ccccc3)cc1)c1ccccc12 585148656 HYWZEZINMYUOER-UHFFFAOYSA-N 493.548 5.646 0 40 JKAB COc1ccc(CCCC(=O)Nc2cscc2S(=O)(=O)c2ccc(Cl)cc2)cc1C 2037845889 MPDHBSNIELHHPU-UHFFFAOYSA-N 464.008 5.513 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3O)n2Cc2ccccc2)c(C)c1 650895 XAHHDFVYAYBPHS-UHFFFAOYSA-N 458.587 5.355 0 40 JKAB O=C(NCc1ccc(F)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 675304 NLSWFUNRSGWBDJ-FUHWJXTLSA-N 452.839 5.266 0 40 JKAB Cc1cc2cc(CN(C[C@H]3CCCO3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1C 878928 YBYQJQXOUSWSQG-OAQYLSRUSA-N 456.011 5.176 0 40 JKAB Cc1cc(C)n2cc(CSc3nc4scc(-c5ccccc5)c4c(=O)n3-c3ccccc3)nc2n1 944195 UHAULYHSTMRYRU-UHFFFAOYSA-N 495.633 6.066 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cc5cc(Cl)ccc5[nH]4)cc3N2)cc1 1009155 MPOCSOUMDXDWFN-PZJWPPBQSA-N 487.913 5.917 0 40 JKAB COc1ccc(-c2nnc(Nc3ccc4c(c3)ncn4-c3ccc(OC)cc3)c3ccccc23)cc1 1026845 XCBFYTJVRKIYSG-UHFFFAOYSA-N 473.536 6.397 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2C)cc1 1331577 AYCVCEGHPNAAFE-LJAQVGFWSA-N 498.648 5.694 0 40 JKAB Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 1339729 LNGJZAHDLHCWAN-UHFFFAOYSA-N 486.641 5.800 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 1353326 AYGGCGZLFLCSDD-QFIPXVFZSA-N 452.986 5.008 0 40 JKAB CSc1cccc(NS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)c1 1382311 GPAUSGHZOPFEMY-UHFFFAOYSA-N 474.913 6.069 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1ccco1)c1ccc2c(c1)CCC2 1382733 FVDRHYMSYFWYMA-RUZDIDTESA-N 462.977 5.869 0 40 JKAB Cc1cc2c(ncn2Cc2ccccc2)c(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1C 1385897 BUGIVHLQVOFIHK-UHFFFAOYSA-N 494.831 6.462 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2cccc3ccccc23)cc1 1464692 UXJUEBYMRLWBFV-UHFFFAOYSA-N 451.478 5.843 0 40 JKAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1 1467366 BIFSAIJLBJPWKD-HSZRJFAPSA-N 471.948 5.535 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccccc1OC(F)F 1779562 UUHHKZBZLNCPDW-UHFFFAOYSA-N 498.576 5.902 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccccc2)n1CC1CCCCC1)-c1ccccc1CC3 1888043 KVZZFUDHRWRWJF-UHFFFAOYSA-N 472.679 7.096 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2Cl)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O 1953941 WWKSBWJZCANTQW-UHFFFAOYSA-N 480.351 5.332 0 40 JKAB Cc1ccc(C(C)C)c(OC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)c1 2060794 XGPRFGRHBAJZLI-UHFFFAOYSA-N 480.152 5.969 0 40 JKAB Cc1ccc(NCc2nnc(S[C@H](C)C(=O)Nc3ccccc3)n2-c2cccc(Cl)c2)cc1 2074319 DJKOIUWPMYIPPR-GOSISDBHSA-N 478.021 5.961 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNCc1ccccc1 2083392 KCUNRRRNZPJVQM-MUUNZHRXSA-N 460.621 6.743 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc(OC)c2)cc1 2104275 KLDNDEFVVBFVJH-SANMLTNESA-N 469.537 5.215 0 40 JKAB biogenic CCc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 2206620 JSSIBAQTZMAIDM-UHFFFAOYSA-N 472.614 5.756 0 40 JKAB CCCCc1nc2sc3c(SCCN4C(=O)c5ccccc5C4=O)ncnc3c2c2c1CCC2 2223361 FFAZKWZURMYVIG-UHFFFAOYSA-N 488.638 5.459 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2249090 LPMMQENHOFIAAE-UHFFFAOYSA-N 475.614 5.038 0 40 JKAB Cc1ccccc1-n1c(SCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CC(C)(C)OC3 2303167 RCRRLKWTWZODFH-UHFFFAOYSA-N 492.622 5.628 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NC(C)(C)C)cc1 2319364 GGTOFEYIPXSZFS-STZFKDTASA-N 487.383 5.948 0 40 JKAB CSC1=NC2=NC3=C([C@@H](c4ccc(C(C)C)cc4)Oc4ccc(C)cc43)[C@@H](c3ccc(C)cc3)N2N1 2344059 HBEJFVMZQYKYJQ-VSGBNLITSA-N 494.664 6.922 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)cc1OC 2403156 RBWMFSRBIZRDGV-XMMPIXPASA-N 493.918 5.391 0 40 JKAB CSc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCOC(C)C)cc1 2410862 FISFJRSDDBHNMU-OAQYLSRUSA-N 457.979 5.529 0 40 JKAB CC(C)CN(C(=O)c1cc(Br)c(Br)s1)c1nc2ccccc2s1 2653042 JGAIMQWCZMIMSX-UHFFFAOYSA-N 474.243 6.186 0 40 JKAB COc1cc(-c2ccc(NC(=O)c3ccccc3C)c(OC)c2)ccc1NC(=O)c1ccccc1C 2780065 ADFGVPZPTFMGSK-UHFFFAOYSA-N 480.564 6.492 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)n(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)n2)c1 2803295 YNPPMGXTEJWGTQ-UHFFFAOYSA-N 454.330 5.636 0 40 JKAB Cc1ccccc1-n1c(-c2cccnc2)nn(CN2CCC(Cc3ccccc3)CC2)c1=S 3246186 PGILHVMWTHSLCJ-UHFFFAOYSA-N 455.631 5.686 0 40 JKAB C[C@@H](OC(=O)Cc1ccc(Cl)cc1Cl)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 3247205 PXVBVGUSJVZRGI-SECBINFHSA-N 454.659 5.779 0 40 JKAB C[C@H](OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 3278806 GOZSSJIJETYLKG-ZDUSSCGKSA-N 487.368 5.487 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3cc4ccccc4o3)nnc2-c2ccccc2OC)cc1 3293057 LKBRDPPSLGLWHT-UHFFFAOYSA-N 471.538 5.673 0 40 JKAB Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 3301632 ZDWNZQUVGGGROP-IBGZPJMESA-N 472.611 5.061 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(Oc3ccccc3)c2)ccc1C 3452065 UKTMPOXITOJPBW-UHFFFAOYSA-N 486.593 6.255 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3CCCCC3)n2-c2cccc(C(F)(F)F)c2)cc1 3457311 BSGBEWUWEVHBOF-UHFFFAOYSA-N 476.524 5.066 0 40 JKAB CC(C)C(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1 3654214 AIZWTPDNASQHRN-UHFFFAOYSA-N 461.948 5.039 0 40 JKAB CCCCCOc1ccc(/C=C/C(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)cc1OC 4289793 GBZCAIRVZSTHKZ-ACCUITESSA-N 473.591 5.665 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1 5944656 WBJHNGNAOAWPGR-UHFFFAOYSA-N 491.638 6.134 0 40 JKAB COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1 6075165 MLVHWEZVUNHQBS-MHZLTWQESA-N 496.611 5.384 0 40 JKAB COc1ccccc1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2c1N 6246576 SWMIXRNRWFAKKJ-UHFFFAOYSA-N 465.578 6.782 0 40 JKAB Cn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)nnc12 8589563 SBBVPTQAFKWHGN-UHFFFAOYSA-N 493.976 5.050 0 40 JKAB Cc1cc(C)cc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)c1 8606472 WSFOOVMCOHIRQL-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4c(C)cccc4C)C3)nc3ccccc32)cc1 8710283 ZAZWLWCVWOHDJS-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB COCCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)nc2ccccc21 8725516 CWQWDNDXVGFIHR-HSZRJFAPSA-N 474.586 5.054 0 40 JKAB O=C(c1ccc(Cl)cc1)n1ccc(-c2cc(-c3ncc(C(F)(F)F)cc3Cl)no2)n1 8781631 MOEBDEUUUXJRFK-UHFFFAOYSA-N 453.207 5.614 0 40 JKAB COc1cccc(CSc2nc(-c3ccc(F)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116382 XNWNPISJFVJVMY-UHFFFAOYSA-N 475.545 5.476 0 40 JKAB CC(C)c1cc(I)ccc1NC(=O)CSc1nc2ccccc2[nH]1 9187197 HDIIJFWAJHMDJT-UHFFFAOYSA-N 451.333 5.022 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2C)cc1 9237106 MJAVHKYENJKDPP-GOTSBHOMSA-N 471.586 5.050 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Br)cc2)n1 9282721 MXJMEYUFHKWFDB-HXUWFJFHSA-N 481.733 5.662 0 40 JKAB COCCn1c(S[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)nc2ccccc21 9284200 VJUXNHUPMLDKJR-CYBMUJFWSA-N 474.558 5.204 0 40 JKAB CC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@H](c2ccc(Cl)cc2)n2c(nc3ccccc32)N1 9288209 HOVGJQVUPTWNBA-SANMLTNESA-N 484.003 5.327 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@H]3c2ccccc2)cc1OC 9345430 LNKGJVMMESCVQA-DQEYMECFSA-N 484.581 5.577 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C[C@H](c2ccc(Cl)cc2)N3)cc1 9345484 NQHDKVBNYNZTLM-DHIUTWEWSA-N 473.964 5.268 0 40 JKAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(OC)ccc(C)c3s2)cc1 9427544 DRGCNCUNICCRFC-UHFFFAOYSA-N 495.626 5.076 0 40 JKAB CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)n1 9431779 MBUKHANVJNLXTO-UHFFFAOYSA-N 455.898 5.611 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc(C3CC3)n2Cc2ccccc2)c2ccccc2)c1 9595377 YGQWKKUKCMOSBX-VWLOTQADSA-N 482.609 5.879 0 40 JKAB Clc1ccc(-c2nnc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)o2)cc1 9613594 KXKJVAGRGJPBOH-UHFFFAOYSA-N 474.373 5.841 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(-c4ccccc4Br)[nH]3)c2C)cc1 9644596 CUIOZFKNMCVDQC-UHFFFAOYSA-N 497.422 5.076 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ncc(Cl)c(C)c3Cl)n2C(C)C)cc1 9664068 ZLFXNZGPIOJNOM-UHFFFAOYSA-N 466.394 5.276 0 40 JKAB Cc1cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCC(C)CC2)ccc1Br 9668188 IKZFFIKFEBUKJV-ORWMALAUSA-N 457.412 5.250 0 40 JKAB COc1ccc(OCCN(C)C(=O)c2cc3ccccc3cc2OCc2c(C)noc2C)cc1 9669551 KIEJIKRQTFQDRL-UHFFFAOYSA-N 460.530 5.183 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)o2)cc1OC 9670565 HYGMNVHZQKZASR-HSZRJFAPSA-N 475.570 5.843 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)cc1 9694977 PQIOTJHPUZOHSG-UHFFFAOYSA-N 485.414 5.045 0 40 JKAB COCCn1c(-c2ccc(F)cc2)cnc1NCc1ccc(OCc2ccccc2)c(OC)c1 9720972 ALVLZIVNCITNAG-UHFFFAOYSA-N 461.537 5.535 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)o2)cc1C 9788789 KFHWSKKZPGBMHJ-HSZRJFAPSA-N 467.591 5.120 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2nc(C3CC3)n(-c3ccccc3)n2)cs1 9794194 HXZRIZLYBLFTII-UHFFFAOYSA-N 461.616 5.383 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc(Cc3cccs3)n2C2CC2)c2ccccc2)c1 9833349 IAJQQMXPKHOULJ-DEOSSOPVSA-N 488.638 5.940 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1 9834775 ZEWDWLCDCHNREG-UHFFFAOYSA-N 478.017 5.043 0 40 JKAB COc1ccc(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 9858062 MFPORWCONOYBDY-UHFFFAOYSA-N 454.939 5.145 0 40 JKAB CCCOC(=O)c1cc(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)ccc1N1CCOCC1 9907845 FJSDXQLMLILDAT-QPJJXVBHSA-N 493.387 5.057 0 40 JKAB O=C(NCCCN1CCCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 10111305 OISSYBGVAGSVNA-SANMLTNESA-N 486.081 5.110 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)COc4cccc(C)c4)cc3)nc2c1 10119798 YVCYZQDUHNYMGU-UHFFFAOYSA-N 465.347 6.146 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)NC(c4ccccc4)c4ccccc4)cc3C[C@H]2C)cc1 10327182 MNAITEUIYUDRKE-JOCHJYFZSA-N 496.632 5.654 0 40 JKAB COc1ccccc1[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)N1CCCCC1 11905384 IATGQFGXEYPVPR-NRFANRHFSA-N 484.394 5.070 0 40 JKAB O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 12493561 UKWSVZGYAFOMIW-UHFFFAOYSA-N 481.599 5.373 0 40 JKAB Clc1ccc(-n2c(SCc3ncc(-c4ccccc4)o3)nnc2-c2c[nH]c3ccccc23)cc1 12517049 BKVREEGTWJGXBH-UHFFFAOYSA-N 483.984 7.016 0 40 JKAB COc1ccc2nc(NC(=O)CSc3nc(-c4ccccc4)nc4ccc(F)cc34)sc2c1 12716290 JJRVPTULPWNMMC-UHFFFAOYSA-N 476.558 5.785 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2c(C)cccc2C)c1OC 13026072 LJCQXZQXJBJQFC-VWLOTQADSA-N 476.573 5.361 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4nc(-c5ccccc5)cs4)n12)CCCC3 13028003 WUGWNRKWLKXHIH-UHFFFAOYSA-N 492.655 5.381 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13063800 XACPBDNVFLNUOG-RUZDIDTESA-N 472.637 5.164 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)[C@H](C)c3nc4ccccc4s3)c2)cc1 13127587 HICJPDZSZDJPNH-GOSISDBHSA-N 479.627 5.263 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1sc2cc(Cl)ccc2c1Cl 13148928 IPPSSDLPISXEMW-UHFFFAOYSA-N 455.391 7.737 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499435 IFZUMOFBZAKNKJ-HSZRJFAPSA-N 462.598 5.023 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500820 MZDIUCHAERVJIJ-HHHXNRCGSA-N 496.615 5.316 0 40 JKAB Cc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2ccc(C)cc2C)cc1 13501408 FNTAUYHXEDJIRQ-NDEPHWFRSA-N 486.616 5.025 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccco1)c1c(ncn3nc(-c4ccccc4O)nc13)O2 13555945 NPAKPRCQPPVMIQ-OAQYLSRUSA-N 496.914 5.523 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 13770606 INDXUKLVDYYLNI-RPWUZVMVSA-N 471.536 5.143 0 40 JKAB C[C@@H](CCc1ccccc1)N1C(=O)C2=C(CCCC2)[C@H]1OC1CCN(Cc2ccccc2)CC1 13896777 AXGWTWRIKVAAQZ-YUDQIZAISA-N 458.646 5.728 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCC(C)CC2)c(Cl)c1 14273685 IFFZFZRVTUSUOT-FPYGCLRLSA-N 463.803 5.999 0 40 JKAB O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1cccc(OCc2ccccc2)c1 14274241 KIRLJXZXRPBLJR-UHFFFAOYSA-N 481.577 5.645 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)cc1 14275749 DRKWHLKZMOUQEN-UHFFFAOYSA-N 477.589 6.851 0 40 JKAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14398560 CLTDVJUVUDGSBP-KRWDZBQOSA-N 470.566 5.330 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 14890018 RVQGOMBJHQHSNN-UHFFFAOYSA-N 474.996 5.439 0 40 JKAB COc1cccc(/C=C(/C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c2ccccc2)c1 15980950 DJTKFTWVYJANOD-IWOMQAHVSA-N 487.555 6.885 0 40 JKAB COc1ccc(CCNCc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)cc1 16216584 JJSMMHHNBNOONA-UHFFFAOYSA-N 490.825 6.031 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1cccc(OCc2ccccc2)c1 16284480 TUDDETNJBCUMCH-UHFFFAOYSA-N 484.559 6.713 0 40 JKAB Cc1ccc2nc(-c3ccc(CNC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)oc2c1 16348603 ZISGGFYIYRLAOM-UHFFFAOYSA-N 467.377 7.255 0 40 JKAB Fc1ccc(-n2nc3c(c2-c2cccc(Br)c2)-c2ccccc2CC3)cc1Cl 16524029 DACARAZPFVBMKE-UHFFFAOYSA-N 453.742 6.860 0 40 JKAB Cc1cc(Br)ccc1NC(=O)Cn1nc(C2CCCCC2)n(-n2cccc2)c1=S 16777978 HGNGMCVXZGQBEC-UHFFFAOYSA-N 474.428 5.284 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)Nc5cccc(OC(F)(F)C(F)F)c5)(C4)C2)C3)cc1 17971889 AZEAILSWHNGOKA-FLCJAFJVSA-N 461.499 6.708 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]2C1 17987335 KXAGMQKLXZESBV-CTUHWIOQSA-N 453.538 5.541 0 40 JKAB CCC(C)(C)n1nnnc1CN(Cc1ccccc1Cl)Cc1cc2cc(C)cc(C)c2[nH]c1=O 19499748 SZECEIZNICOGNP-UHFFFAOYSA-N 479.028 5.132 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1Cl 19856548 PRZOEOYJMMFRCU-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccc(C)c(C)c2)cc1 19947038 UXFIIJFMMQLUJR-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 20491163 MDVSJAVQDUAZJE-RPWUZVMVSA-N 486.572 5.312 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(OC)cc4)cc3n2)c(C)c1 20611083 CPLXREQARNIXPN-XNTDXEJSSA-N 469.589 5.544 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)c1 20767142 KVTJTRDBAGAHQF-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c1 21576125 BBZKIEUDCNDDNQ-UHFFFAOYSA-N 497.595 5.826 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)ccc3o2)c1 21579500 KICOIDKSMQTPDE-UHFFFAOYSA-N 481.346 6.062 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)ccc3Cl)nc2c1 22534548 FMKVXGTXXDKAOB-UHFFFAOYSA-N 452.766 6.404 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(C)c2)cc1Cl 27753062 BBMXAUOGZBINOH-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc3c(c2)C[C@H](C)O3)on1 27792918 IAUFLUXCGDJLPY-HNNXBMFYSA-N 474.538 5.823 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2-c2ccccc2)c1 32687284 WPDDXUDVOQRJSE-UHFFFAOYSA-N 457.584 5.583 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N3c4ccccc4NC(=O)C[C@H]3C)cc12 32736064 FYDDSUIGSUJGMN-CQSZACIVSA-N 464.978 5.485 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3ccc(C)c(C)c3)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1 33058409 PTMXCGTUXDNBTN-UHFFFAOYSA-N 490.650 6.371 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccn3-c3cccc(C(F)(F)F)c3)C2=O)o1 33392465 GOFPGRIZNYSSNO-WOJGMQOQSA-N 476.432 5.112 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC=C4N(c5ccccc5)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 33652621 BXTWQZJDEZPOJO-VXOGJMKJSA-N 461.734 8.628 0 40 JKAB O=C(CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)c1c[nH]c2ccccc12 33656913 AJLBUNRQVDZGEQ-MTJSOVHGSA-N 493.491 5.722 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OC 34887672 WKJPHKHIQUDVKW-DKNZLLBESA-N 488.993 5.509 0 40 JKAB CC(C)C[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S 35039999 YKTNIHXNSIFTQD-GESOSKEOSA-N 480.951 5.209 0 40 JKAB CO[C@H]1O[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](C)[C@H]1OCc1ccccc1 37237729 OPEOVGGUTHNBNI-OUXCDGMLSA-N 494.631 6.936 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 39560125 YKOPWPOFWMYZJZ-QQJPSCSVSA-N 472.710 6.204 0 40 JKAB biogenic,in-vitro COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)ccc3o2)c1 40717341 IVUXJWMALLIDKL-UHFFFAOYSA-N 461.543 5.417 0 40 JKAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c1 40718028 NIXBHAQAPMCYQW-UHFFFAOYSA-N 475.328 5.129 0 40 JKAB S=c1n(CN(Cc2ccccc2)C[C@@H]2CCCO2)nc(-c2ccncc2)n1-c1ccccc1 48340427 FGABWJRAHAIMIF-DEOSSOPVSA-N 457.603 5.104 0 40 JKAB C[C@H](NC(=O)C(C(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)C12CC3CC(CC(C3)C1)C2)[C@H]1C[C@@H]2CC[C@@H]1C2 100243996 RQIKJHBGAARHAO-FVRORZOKSA-N 480.737 5.701 0 40 JKAB O=C1[C@H]2[C@@H](c3ccc(F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 102663122 ARTLOQKLSBNWJP-PWRODBHTSA-N 457.288 5.184 0 40 JKAB CSc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)cc1 102759994 ZQKZWPWZSLAQMV-TWJOJJKGSA-N 466.562 5.613 0 40 JKAB Fc1cccc(Cl)c1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 106937260 CVLJKVHPYIBYHP-SIKLNZKXSA-N 457.730 6.484 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)o1 108284953 URDPMRABYLPWGN-NVMNQCDNSA-N 478.309 5.870 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118913592 PUUPGXQPWDWTPH-IZPGQEACSA-N 456.755 8.596 0 40 JKAB CC1([C@H]2CC[C@H]3[C@@H]4CCC5=CC6(CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)SCCS6)SCCS1 119172352 XJYRXAXQNINNPC-CXJHFUFTSA-N 482.846 6.909 0 40 JKAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)N(C[C@@H](O)Cn1c3ccc(Cl)cc3c3cc(Cl)ccc31)C2=O 169309114 KHZYQDIAJQXNLP-IRYIGKPUSA-N 473.400 5.274 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 222555004 AUQACLPRQUGOOE-LJQANCHMSA-N 471.812 5.358 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2cccc3ccccc23)ccc1Cl 222849980 MPDCLZUWHKKGRT-UHFFFAOYSA-N 464.974 5.532 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccccc1 222910201 GWJXHRLNWZXLHN-NRFANRHFSA-N 476.642 5.201 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 222933700 GSLMPNTUZAZWJC-KRWDZBQOSA-N 481.489 5.949 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222974007 DUQDLHSDUILRTL-QGZVFWFLSA-N 479.448 5.828 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1cc2c(cc1OC)CCCC2 223059989 YTIXRJOHAUAWFX-UHFFFAOYSA-N 473.978 5.829 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 223135513 PGCQRGARROGFNC-ROUUACIJSA-N 465.034 5.683 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1C 223367612 WUPBXLJONFTLPA-LEAFIULHSA-N 486.656 5.545 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223415109 FQQPTPQVGNERTK-QGZVFWFLSA-N 495.447 5.277 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1C 223468568 ZVNFFWYYGCHZPB-CLOONOSVSA-N 499.032 5.099 0 40 JKAB CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223472491 ZZUWKDQYPPKFBU-QHCPKHFHSA-N 459.348 5.539 0 40 JKAB CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223496967 TXZVCKJFFROHKB-MUUNZHRXSA-N 476.592 5.071 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2ccccc2Cl)cc1 223563975 UUSAWHWYMGVPKS-UHFFFAOYSA-N 491.012 5.734 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 223646834 FVMYYYFITOYMCO-WXVAWEFUSA-N 493.047 5.582 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 223796049 FMLRFJIPMZEICT-HSZRJFAPSA-N 461.071 5.605 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 223827407 VQZOOXJLBYAYGC-RPBOFIJWSA-N 458.562 5.587 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2C)c1 223951089 FMTFOULFBYXKLM-UHFFFAOYSA-N 485.609 5.651 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 223985582 LHNVULNTHDYTPG-MHZLTWQESA-N 460.618 5.505 0 40 JKAB CC[C@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(C)c(C)c1 224003473 JPXRYYARXINJJE-NRFANRHFSA-N 451.032 5.079 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1C 224108861 PLZNRHBVXQSWKJ-MHZLTWQESA-N 472.629 5.157 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224152860 DTCWYVGEYKDIRM-XMMPIXPASA-N 450.623 5.229 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 224214594 WWZFGRKGZPBXGC-DNQXCXABSA-N 478.042 6.965 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccc(C)c(C)c1 224294208 XOKBSRBVCFNOPH-UHFFFAOYSA-N 479.020 5.815 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)s1 224299126 YCCABBOLSXBEKB-UHFFFAOYSA-N 497.067 5.364 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(CSc3ccc(C)cc3)c2)cc1 224342721 RSGISWQDCOBOII-UHFFFAOYSA-N 463.599 6.505 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 224351197 GMRDUCXHPXPEKK-UIOOFZCWSA-N 474.029 7.043 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224385976 JMWOJAQNXWGZLQ-CQSZACIVSA-N 490.258 6.032 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1ccc(Cl)cc1 224503571 CBIVPCVWHPWLPX-UHFFFAOYSA-N 480.992 5.289 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 224555825 VECUSHGEHQXDLG-SANMLTNESA-N 474.601 5.093 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)ccc1Cl 224696460 JWYDGUAVJZSARU-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCCC1 224848488 WAGZBJVWVFVRNW-GOSISDBHSA-N 477.432 5.547 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224866196 AVGWBGNIXFACLX-GDLZYMKVSA-N 484.640 5.381 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 224893754 LXZYZDAWVZSXCS-MHZLTWQESA-N 475.032 5.581 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c1 224916365 XQMGRXCYSIQCPB-JWQCQUIFSA-N 486.572 5.284 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)cc1C 225164583 ANPLTBFTLHOYEO-KAYWLYCHSA-N 487.673 6.222 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1 225326117 YJJXRVMHXGTKAV-SANMLTNESA-N 482.690 5.493 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccccc1 225342919 YVMQHTZIHUKVGT-AREMUKBSSA-N 466.622 5.111 0 40 JKAB Cc1cc(NC(=S)NCCSCc2c(Cl)cccc2Cl)ccc1Br 225364539 UEIQPAUBERWUJT-UHFFFAOYSA-N 464.281 6.284 0 40 JKAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 225531046 AIMUEXLESYNOJQ-UHFFFAOYSA-N 481.836 6.016 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)cc2)cc1 225616936 FVVHIQGBUNVYNB-UHFFFAOYSA-N 452.004 6.712 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 225633206 KWNFHGLTXTWUHY-AUSIDOKSSA-N 461.071 5.685 0 40 JKAB C[C@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225919504 QAGDNNXMBUJTQT-HNNXBMFYSA-N 475.540 5.478 0 40 JKAB COc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225973166 CMZMCEXWBSRGRJ-UHFFFAOYSA-N 469.010 5.729 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)cc1 225984465 NNYMRUCZMHUBKE-UHFFFAOYSA-N 486.593 5.794 0 40 JKAB Cc1nc(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc3C)c2)cs1 226055719 YZVRJTGJQMTVPB-UHFFFAOYSA-N 493.610 5.245 0 40 JKAB C[C@H](OC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C[C@@H](c4ccccc4)[C@H]3C2)cc1)C(=O)c1ccccc1 226404057 POUUQZGFKYJEAO-HMIFWENHSA-N 493.559 5.044 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@]2(N=C(c3ccccc3)OC2=O)[C@@H]2C=Cc3ccccc3N12 253487561 LSYXIWVSRQLKKR-AGKKXDHOSA-N 496.566 5.680 0 40 JKAB CCC(CC)C(=O)N1CCC(COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)CC1 257253775 KAGGLWVADHRTND-UHFFFAOYSA-N 463.062 5.475 0 40 JKAB Cc1ccc(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)cc1NCc1ccccn1 257298953 ROAYYJZTXFNKFP-UHFFFAOYSA-N 450.586 5.645 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCC2(CC1)C[C@@H](Oc1ccccc1)CO2 257300424 RUEPPGVSFXCAAZ-AREMUKBSSA-N 461.533 5.247 0 40 JKAB Cc1ccc(Oc2cccc([C@H]3CCCN(C(=O)c4ccccc4Cn4ccnc4C)C3)n2)cc1 257302317 SCMBZWFVRRGXFY-DEOSSOPVSA-N 466.585 5.755 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H](CC(C)C)c2ccccc2)cc1)S(C)(=O)=O 260766970 KSTPWXDZICEJSP-AREMUKBSSA-N 478.658 5.787 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 408546548 FEEPVCCZQZIFPY-UHFFFAOYSA-N 489.062 5.588 0 40 JKAB O=C(CNC(=O)c1ccc(COc2ccc(Cl)cc2)o1)Nc1cc(Cl)cc(Cl)c1 408561916 LPBOVGRPNLRPMZ-UHFFFAOYSA-N 453.709 5.187 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)O)o2)cc1 408633235 JFCCBJXWIYSTGU-UNOMPAQXSA-N 482.901 5.654 0 40 JKAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1 408669711 YKMQQLYHLYLOAF-KNOQFWTLSA-N 497.588 5.117 0 40 JKAB Cc1ccc(C)n1N(CC(=O)c1ccc(Cl)cc1Cl)C(=O)c1ccc(Cl)c(Cl)c1 408679468 FGUVDLRRGQSNBX-UHFFFAOYSA-N 470.183 6.380 0 40 JKAB O=C(NC1CCCCC1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1 408692023 BOQBHUIHCBWORP-UHFFFAOYSA-N 459.775 5.413 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(Cl)c3)n2)cc1C 408695467 QRSKGOFQYBBZRB-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1sc2nc(-c3cn(Cc4ccc(Br)cc4)c4ccccc34)nc(O)c2c1C 408733894 CIDICEMYBSZJAV-UHFFFAOYSA-N 464.388 6.446 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)[C@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1 408736998 KQQDXUAKBKRYES-IFMALSPDSA-N 485.565 5.050 0 40 JKAB CCOc1ccc(NC(=S)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1 408979609 NGWPFXFDDOUTAP-UHFFFAOYSA-N 488.663 7.294 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)c(C)c2)=N[C@H]1c1ccccc1 408990152 MYLRLKGLGNPXJT-SANMLTNESA-N 499.636 5.650 0 40 JKAB COc1cc([C@H]2NC(SCc3cccc(F)c3)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408994323 YLTLCLHTVMKCTL-RUZDIDTESA-N 475.589 5.989 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)Cc2ccccc2F)cc1 409059444 QZJPGYUXAJJYIJ-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 409060719 UJXRSYFRLAFTCO-XKZIYDEJSA-N 499.947 6.316 0 40 JKAB CSc1cccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1 409072663 RJBJUNRIEMMHCA-UHFFFAOYSA-N 478.998 5.031 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(CC)cc2)cc1 409094693 GEHHOJMWLWBURZ-UHFFFAOYSA-N 472.614 5.550 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409110110 RKTSDKINYPSONC-RTBURBONSA-N 497.730 6.207 0 40 JKAB CCOc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCc1ccc(Cl)cc1 409118592 OLZXYBKBVZCPPI-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)c(OC)c1 409121823 WSRKNIZYPHKTKZ-HZCOINMHSA-N 454.570 6.253 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(Cc3ccc(Br)cc3)c3c(CC)cccc23)C1=O 409127162 GSRGPRCXTDNSPL-HMAPJEAMSA-N 497.458 6.851 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)N1CCCCCC1 409133595 MOSAJCKRKMBNJH-HAHDFKILSA-N 494.016 5.938 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1Cl 409239505 NJPHORXYLUDLRF-MDBUFAAASA-N 479.385 5.846 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 409318392 WFWCMCCAKHHIQD-MUUNZHRXSA-N 458.627 6.098 0 40 JKAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)cc1 409330976 NUAAMTDJZQMRBB-MFOYZWKCSA-N 465.358 5.497 0 40 JKAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1Cl 409356921 HHUJRWRFTNJZNG-UHFFFAOYSA-N 498.823 5.170 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(CSCc2ccc(F)cc2)n1C 409360096 KPAHWGIHAQBMDF-UHFFFAOYSA-N 495.443 5.189 0 40 JKAB Cc1cc2nc3s/c(=C\c4cn(Cc5cccc6ccccc56)c5ccccc45)c(=O)n3c2cc1C 409392995 OOFSWPYSRMFYDJ-MWLSYYOVSA-N 485.612 6.230 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 409408228 JMJDJTZULLRAJA-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2Cl)c1 409409963 KHPVKSHFZXSZFY-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CC(C)c1nc(COc2cccc(Br)c2)c(C(=O)O)cc1-c1cccc(Cl)c1 585265230 JSDLGFKQBIEAHM-UHFFFAOYSA-N 460.755 6.565 0 40 JKAB COCC(=O)N1CCCCCCCCN(C(=O)c2ccc(C)c(-n3cccn3)c2)Cc2ccccc21 643553602 BGJABTINDWVOQQ-UHFFFAOYSA-N 488.632 5.157 0 40 JKAB COC(=O)c1cc(C)nc2nc(SCc3ccc(Oc4ccccc4)c(F)c3)nc(O)c12 1643660450 LCQPUVMESJNXKU-UHFFFAOYSA-N 451.479 5.049 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCCCCn3ccnc3)cc2Cc2cccc(c2)C1 2037949467 ATZHMBPHJHRUQH-UHFFFAOYSA-N 488.676 5.459 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)[C@@H](c4cccnc4)C3=C(O)C2)cc1 784904 SNHNZCMOSVVRHT-OLILMLBXSA-N 497.551 5.505 0 40 JKAB Cc1c(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c(=O)n(-c2ccccc2)n1C 805866 HAJXWOUDTDWEFM-UHFFFAOYSA-N 489.142 5.049 0 40 JKAB CC(C)=C[C@@H]1[C@@H](C(=O)N(Cc2ccco2)C2(C(=O)Nc3ccccc3C)CCCCC2)C1(C)C 1405376 DJAZFIUUQBLXNA-NOZRDPDXSA-N 462.634 6.497 0 40 JKAB COc1ccc(NC(=O)[C@@]2(C)CSc3ccccc3C(=O)N2Cc2ccc(C)cc2)c(OC)c1 1410571 YJMVEOIQEKXDGP-HHHXNRCGSA-N 476.598 5.158 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccc(OC(C)=O)cc4)cc3C(F)(F)F)n2)cc1 1413649 VOOYEYIOGCHKRN-UHFFFAOYSA-N 459.449 5.616 0 40 JKAB COc1ccccc1-c1coc2cc(OCc3cc(Cl)cc4c3OCOC4)ccc2c1=O 1454788 QFMKJEQJBNQUMM-UHFFFAOYSA-N 450.874 5.568 0 40 JKAB biogenic O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1cccc(C(F)(F)F)c1 2229201 QFNKYCAJSVLZSY-UHFFFAOYSA-N 478.521 5.321 0 40 JKAB CSc1nc2n(n1)[C@H](c1cccs1)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(Cl)cc1 2249755 NUESNSVZKLWPCN-NHCUHLMSSA-N 465.003 6.275 0 40 JKAB Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 2254285 VVGIFPXCYLWRTG-ZEQRLZLVSA-N 461.352 6.106 0 40 JKAB O[C@H](CNCc1ccccc1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2299924 XAVUNDRLMSCTFC-GDLZYMKVSA-N 482.627 7.279 0 40 JKAB CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1 2337419 APRHXHLLKXAQKH-HNNXBMFYSA-N 499.431 5.175 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(SC)cc2)cc1 2406129 PFPWCONIAYVUKF-DEOSSOPVSA-N 475.541 5.451 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(-c2ccc(F)c(Cl)c2)c2nc3ccccc3nc12 2406991 QLXQGBOPUBXABC-INIZCTEOSA-N 487.966 5.700 0 40 JKAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc(Br)cc2)N1Cc1ccco1 2430827 ZLBVYDZYVXZTKZ-IBGZPJMESA-N 454.251 5.033 0 40 JKAB COc1ccc(-c2c3c4n(c5c(F)c(F)ccc5n4c2C(=O)Nc2ccccc2)CCCC3)cc1 3200036 NSQHCCNBFOXXKL-UHFFFAOYSA-N 471.507 6.436 0 40 JKAB Cc1cc(Br)ccc1SCC(=O)OCC(=O)NC(c1ccccc1)c1ccccc1 3235746 WLSBUUSIYXTQHN-UHFFFAOYSA-N 484.415 5.299 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc3cc(C)c4ccccc4n23)c2ccccc2)c1 3286399 ZHSBEIJGIHNVLL-RUZDIDTESA-N 452.583 6.280 0 40 JKAB Cc1cc(C(=O)[C@@H](C)OC(=O)CNC(=O)c2sc3ccccc3c2Cl)c(C)n1Cc1ccco1 3420161 KYHKJKTYPNTCNX-MRXNPFEDSA-N 498.988 5.159 0 40 JKAB Clc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3-c3ccccc3)n2)cc1 3653067 YFHMAMGGGNFQIY-UHFFFAOYSA-N 451.964 5.992 0 40 JKAB Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)N[C@H]2CCCC[C@@H]2C)cc1 6280025 HKGBGQZVDIBMTP-UWJYYQICSA-N 496.706 5.062 0 40 JKAB CCN(CC)C(=O)c1sc2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)(F)F)c2c1N 8451167 ODEODYAPYKLMTO-UHFFFAOYSA-N 451.558 5.847 0 40 JKAB Cc1nc2cc(-c3ccc(Cl)c(Cl)c3)nn2c(C)c1Cc1c(Cl)cccc1Cl 8762510 JEICWGNEVDNXAF-UHFFFAOYSA-N 451.184 7.218 0 40 JKAB CCn1c(SCc2cccc(Cl)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F 8762534 QPWBFDBGAKUTQS-UHFFFAOYSA-N 463.916 6.115 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cc4ccccc4nc3Cl)C2)cc1 8838341 KIRZCYAVVQYDBH-VWLOTQADSA-N 476.001 6.045 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1nc(-c2ccc(F)cc2)cs1 8898281 HYPWFNYLGGFBBR-UHFFFAOYSA-N 469.542 5.413 0 40 JKAB O=C(Nc1ccc2nc(NC(=O)c3ccco3)sc2c1)c1ccc(OCc2ccccc2)cc1 8902707 PWRKCKJIOULMMG-UHFFFAOYSA-N 469.522 5.973 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)c2Cl)cc1 8966233 GPTCZEVRYYEQIX-UHFFFAOYSA-N 466.950 5.306 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 8970346 VUIFIPYEBMRAJK-MRXNPFEDSA-N 461.612 6.267 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@@H]12)c1c(OC)ccc(OC)c14 9033143 RBBZVTLSFMUCIE-YRNDDOSMSA-N 452.635 6.421 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2Cl)cc1 9066101 YPOOCJGFDIQQGE-QFIPXVFZSA-N 489.822 5.951 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccc(Br)c4)=NN32)cc1OC 9210573 MKHRBTKABLOYKY-GBXCKJPGSA-N 465.347 5.709 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(C)c2)cc1 9237041 ZJXNKMBFPTWERX-XZOQPEGZSA-N 471.586 5.050 0 40 JKAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1cc(Cl)ccc1C)S2 9239626 DSAPNUHXWDFRAY-RTWAWAEBSA-N 456.015 5.153 0 40 JKAB CCOc1cc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccc(Cl)cc1 9293730 WJIQFUQMSMMBRE-DHTPLPAHSA-N 489.015 5.955 0 40 JKAB Cc1nc(S[C@@H](C)C(=O)Nc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 9307276 NJRJYJVCEGFIEV-ZDUSSCGKSA-N 464.616 5.519 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)c1C 9309577 FSBFLKZUKPAQOR-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c1OCC(=O)Nc1ccc(C)cc1 9323575 QCWHMSRSVALQJY-HZHRSRAPSA-N 494.613 5.638 0 40 JKAB O=C(Nc1ccc(-n2cccc2)c(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 9344150 SBXWANCAACGKIE-BEFAXECRSA-N 475.858 5.833 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12 9344213 XEYNZTSSHGUHMB-UHFFFAOYSA-N 464.496 6.672 0 40 JKAB Cc1ccc(CSc2nc3ccccc3n2C(=O)COc2ccc(Br)cc2)cc1 9354946 TXRDSRWPDHYPOQ-UHFFFAOYSA-N 467.388 6.119 0 40 JKAB Cc1ccc(Cl)c2sc(N(Cc3ccccn3)C(=O)Cc3cccc4ccccc34)nc12 9402752 VAJWNQMQZIAYPE-UHFFFAOYSA-N 457.986 6.582 0 40 JKAB Cc1cc(C)cc(-n2nc3c(c2NC(=O)c2ccccc2I)CSC3)c1 9404446 FSXREVLFLAPARX-UHFFFAOYSA-N 475.355 5.093 0 40 JKAB COc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)cc1Cl 9432924 ZVEVUZGCZYQIMB-GOTSBHOMSA-N 469.006 5.986 0 40 JKAB Cc1cccc2nc(C(=O)N(C[C@H]3CCCO3)c3nc(-c4ccc(Br)cc4)cs3)cn12 9467754 BBBSIIOSQKZVQW-GOSISDBHSA-N 497.418 5.355 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NCC(=O)Nc1ccc(-c2ccccc2)cc1 9468957 TVBZWTCLHKKFLD-UHFFFAOYSA-N 481.552 5.674 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2ncnc3cc(-c4ccc(F)cc4)sc23)cc1 9499481 VFAUJXANULBNAI-CYBMUJFWSA-N 466.563 5.575 0 40 JKAB COc1ccccc1-n1c(-c2ccccc2)cnc1SCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1 9517120 QAVGMNLNWRUFAK-UHFFFAOYSA-N 486.597 5.087 0 40 JKAB Cc1nc(-c2cccc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)c2)cs1 9638295 HEZVKANORSAMIH-UHFFFAOYSA-N 453.976 6.338 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)ccc1OCc1cccs1 9740595 JMDFTELBZFPJGA-HOYKHHGWSA-N 450.560 5.081 0 40 JKAB O=C(CSc1ccccc1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)N1CCCC1 9766418 VIXFIWCXLQVYNC-GOSISDBHSA-N 465.644 5.031 0 40 JKAB CC[C@@H](C)Cc1c(C)sc2nc(CSc3nnc(-c4cccs4)n3C3CC3)[nH]c(=O)c12 9797412 XEYNVFRPSKREBR-GFCCVEGCSA-N 471.677 5.829 0 40 JKAB COc1ccc(CN(CC[C@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1OC 9913359 LEOCRMFSMDUZLO-LOSJGSFVSA-N 491.628 6.318 0 40 JKAB biogenic Cc1ccc(Nc2nc(NCC(=O)Nc3cc(C)cc(C)c3)nc(Nc3ccc(C)cc3)n2)cc1 10059911 GTAPCFKPAITFJL-UHFFFAOYSA-N 467.577 5.643 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc(Br)ccc2Cl)cs1 11481552 RJHMGCRPYBTVII-UHFFFAOYSA-N 479.783 5.406 0 40 JKAB CC[C@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1 12492229 WTFUNSADCREGCP-AOMKIAJQSA-N 480.596 6.656 0 40 JKAB Cc1sc2nc(C(C)C)nc(SCC(=O)N3c4ccccc4CCc4ccccc43)c2c1C 12636816 MUDGGJYRSVMCPE-UHFFFAOYSA-N 473.667 6.987 0 40 JKAB COc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)n2-c2ccc(Cl)cc2)cc1 12697432 YOVXQFDCGQBBQC-UHFFFAOYSA-N 451.935 5.587 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccc(Cl)cc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 12708089 WHWXGLOHNXGQBM-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Cl)cc3)CC2)c2ccccc12 12785069 MVLRDDJVCZFVNH-KRWDZBQOSA-N 450.966 5.231 0 40 JKAB Cc1c(Cl)cccc1-c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)o1 12855721 FINCUBSUWUBCHI-WYMLVPIESA-N 455.901 6.764 0 40 JKAB CCc1ccc(C(=O)N(C(=O)c2ccc(CC)cc2)c2ncc(I)cc2C)cc1 12856770 JQYNTCWSPJNQGK-UHFFFAOYSA-N 498.364 5.607 0 40 JKAB O=C(CN1CCc2sccc2[C@H]1c1cccs1)Nc1ccc(Br)cc1F 12886912 ZKNNJGXTHTWJJP-IBGZPJMESA-N 451.386 5.297 0 40 JKAB COc1ccc2cc(/C=C(\Cl)c3nnc(C(=O)NCc4ccc(F)cc4)s3)ccc2c1 13014801 VSGQBGJPIVZQQQ-JAIQZWGSSA-N 453.926 5.506 0 40 JKAB CCOc1cc(/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)ccc1OCC(=O)N(C)C 13029215 NJMXPPBXGDBECP-FNORWQNLSA-N 461.345 5.283 0 40 JKAB CCCCn1c(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)nnc1-c1ccc(OC)cc1 13100489 GRTXBDGBXPSYQU-UHFFFAOYSA-N 480.421 5.495 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCCCC4)cc3)nnc2-c2ccncc2)cc1C 13112269 WGUWXQOJDKBZTO-UHFFFAOYSA-N 498.656 5.667 0 40 JKAB CC(=O)Nc1cccc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)c1 13117583 FWUISFKDEDXXSW-UHFFFAOYSA-N 499.592 5.293 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)NC12CC3CC(CC(C3)C1)C2 13120770 BRSBEDKLXMNPHM-UHFFFAOYSA-N 460.024 5.782 0 40 JKAB Cc1cccc(C)c1OCc1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)n1-c1ccccc1 13120933 RLFWUYRZNGINCN-GOSISDBHSA-N 494.020 5.631 0 40 JKAB COc1ccc(C)cc1-n1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nc2cc(Cl)ccc2c1=O 13134081 AYFQNAPCGUDUKD-IAGOWNOFSA-N 486.037 5.238 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13500078 SMCKRYOEVNADJA-DEOSSOPVSA-N 478.685 5.953 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500347 ATKFXZCNWVYNHP-RUZDIDTESA-N 490.627 5.507 0 40 JKAB CCc1ccc2nc(Cl)c(CN(Cc3ccc(OC)c(OC)c3)C(=O)c3cccc(F)c3)cc2c1 13561995 XSORGWDIVDEBBD-UHFFFAOYSA-N 492.978 6.450 0 40 JKAB CCc1ccc2nc(Cl)c(CN(CCc3ccc(OC)cc3)C(=O)c3ccccc3Cl)cc2c1 13562009 IILKNXCJLAIJKN-UHFFFAOYSA-N 493.434 6.998 0 40 JKAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)CSc1ncc(-c2ccc(Cl)cc2)n1C1CCCC1 13562261 DWKFOFJDUVXMCF-QGZVFWFLSA-N 484.040 6.918 0 40 JKAB CC(=O)Nc1ccc(NC(=O)Cc2c(C)c3cc4c(cc3oc2=O)OC2(CCCCC2)CC4)cc1 13569354 SEAICLCEAJKOCR-UHFFFAOYSA-N 474.557 5.269 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2cccc(C(F)(F)F)c2)cc1 13648012 BRYCHOAQQTUHDQ-SFHVURJKSA-N 488.531 5.187 0 40 JKAB COC(=O)C1=NN(c2cccc(C)c2)[C@@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 13648209 JWWFIWWBKSMKEB-SANMLTNESA-N 489.000 5.823 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13679960 HMEJZTXYHQKBBC-UHFFFAOYSA-N 475.825 5.136 0 40 JKAB CC1=CS[C@H](N(C(=O)c2c(Cl)cccc2Cl)C(=O)c2c(Cl)cccc2Cl)N1 13944199 ZFXMSQDEFZIIOI-SFHVURJKSA-N 462.185 6.064 0 40 JKAB Cc1cccc(Cn2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)c1 13960589 LPXIXHFPWVFYLQ-UHFFFAOYSA-N 482.219 7.099 0 40 JKAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 14269307 XRXJYIBTMWLCTB-UXBLZVDNSA-N 459.402 5.451 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)cc3O)nc2c1 14270215 OKUFQRPLPDOEFN-UHFFFAOYSA-N 465.962 5.472 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(C)cc1Cl 14270667 ZCQIMGJMQXHDRU-UHFFFAOYSA-N 451.935 5.592 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1OC 14278824 GUUGTGZPCNWCHP-DHZHZOJOSA-N 487.383 7.043 0 40 JKAB O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 14278955 UJIXZVSFVWNYSJ-UHFFFAOYSA-N 476.315 7.279 0 40 JKAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1 15534937 QFQDYXWBJKFOMI-JOCHJYFZSA-N 454.555 5.500 0 40 JKAB CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCc1ccc(C(=O)Oc2ccccc2)cc1 16321582 PUBIORVLGRMLNS-UHFFFAOYSA-N 489.531 6.053 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(Cl)c(Cl)c1 16384472 CQVKSXOQNDXXMX-UHFFFAOYSA-N 462.324 5.739 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3ccccc3o2)cc1 16753984 RYOLJMOSPKRKSM-UHFFFAOYSA-N 453.450 5.421 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1Cl 16788817 WRRHMIMXXYYWJI-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB COc1ccccc1C(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1 16789227 ZQOPHXBRUAVELR-UHFFFAOYSA-N 470.381 6.225 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2-c2ccccc2)cc1 16789348 DYTYCUVUFFZUQS-UHFFFAOYSA-N 499.423 6.192 0 40 JKAB CC(C)c1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1 16903439 NWLUELWMPYZAFB-VXKWHMMOSA-N 487.575 5.259 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc(-c2ccc(C)o2)nc2ccccc12 17974873 LBRKBVKVBWYOEP-UHFFFAOYSA-N 463.921 5.176 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)sc2c1 20411833 GRVBMAQZCOZECT-UHFFFAOYSA-N 475.353 6.681 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Cl)c(Cl)c2)CC1 20412512 YPJHKBVLQYMCAW-UHFFFAOYSA-N 454.785 5.204 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(OCCSc2ccccc2)cc1 20451942 IHVOSJNGFYELDS-UHFFFAOYSA-N 471.647 7.402 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Br)cc4)N4Cc5ccccc5C[C@H]4[C@@H]3C2=O)cc1 20665302 IHCCNYSQNVISOB-OJJQZRKESA-N 487.397 5.045 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)ccc1Cl 21124600 MZJFAEXKCVXGFW-UHFFFAOYSA-N 478.420 5.014 0 40 JKAB O=C1C[C@H](C(F)(F)F)N(C(=O)CN2CCc3sccc3[C@@H]2c2cccs2)c2ccccc2N1 21317966 BMRVRIDQTISNSP-DENIHFKCSA-N 491.560 5.063 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)ccc3o2)c1 21579318 XBCZHLAZXSVNHH-SDNWHVSQSA-N 454.457 6.554 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233765 IIFMRHNRZHQUBM-UHFFFAOYSA-N 484.593 5.241 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccc(C)c(Cl)c2)cc1 22277981 JEJFKSHJXHNRTA-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)/C=C/c2ccc(C(C)C)cc2)cc1 22755935 YADMSZNDTQXIQL-LICLKQGHSA-N 496.434 7.540 0 40 JKAB O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 24865698 URISQGWBMAGQJG-UHFFFAOYSA-N 471.312 5.254 0 40 JKAB COc1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c(OC)cc1Cl 30754841 UJJJTOAVMGHXNH-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 32116618 MACLVXJKKHIFAO-UHFFFAOYSA-N 453.292 5.614 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)Nc1ccc(Cl)cc1 33000686 MUYUWICPTYUHHA-UHFFFAOYSA-N 471.966 6.072 0 40 JKAB O=C(O)c1cccc(S(=O)(=O)NC[C@H](c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)c1 33048037 RGVFMGUEEJXJHU-RUZDIDTESA-N 496.588 5.644 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(C(C)C)cc1)C(c1ccc(OC)cc1)=N2 35372674 CCIPWEICSSZNLI-UHFFFAOYSA-N 478.662 5.204 0 40 JKAB C[C@H]1CC[C@@H]2C[C@H](C)CC[C@H]2N1C(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 35396497 MXFPPEOATZCSBR-VWFIUDSGSA-N 456.512 5.844 0 40 JKAB CC(C)CCn1c(=O)c2sccc2n2c(SCc3ccc(Br)cc3)nnc12 35529071 PAFLYRPSZXCYRT-UHFFFAOYSA-N 463.426 5.207 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)[C@H]1CS[C@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 36170748 QHGYXYASOIMVTJ-ODOSVJCGSA-N 475.054 5.829 0 40 JKAB O=C(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)C1(c2cccs2)CCCC1 38565265 UPQVOXUJKIMPFG-IBGZPJMESA-N 463.621 5.092 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 57313218 WPXWDDNNJGSUBP-UHFFFAOYSA-N 497.422 7.895 0 40 JKAB COCc1c(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)oc2ccccc12 57350554 UWIIORHICHTTNK-UHFFFAOYSA-N 455.558 5.154 0 40 JKAB COc1ccc([C@H](NCC(=O)N[C@H](C)c2ccc(Br)cc2)c2ccccc2)cc1 58157203 CPORBTSCXVGILK-MZNJEOGPSA-N 453.380 5.014 0 40 JKAB S=C1NC2=C(CCC/C2=C/c2ccc(Br)cc2)[C@H](c2ccc(Br)cc2)N1 67172420 IWXXDSJDIVRJJH-RYBIEJRYSA-N 490.264 6.252 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 67239993 VWEMMRMMOBMJCS-UHFFFAOYSA-N 492.910 5.332 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(F)cc3Cl)nc3ccsc3c2=O)c1 67689969 KPULAUKGENHBCH-UHFFFAOYSA-N 489.981 5.038 0 40 JKAB O=C(N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1)c1ccc(COCC(F)(F)F)cc1 69633682 SQRSXQJTWKDKPN-QFIPXVFZSA-N 471.454 5.426 0 40 JKAB CCCOc1ccc(CNC(=O)C2CCN(c3cc(Oc4ccc(CC)cc4)ncn3)CC2)cc1 71328247 SRHARUPMYKTGLJ-UHFFFAOYSA-N 474.605 5.153 0 40 JKAB COc1ccc(C(=C2[C@@H]3C=C[C@@H]2[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 101025116 JALGVJJBNPXALR-LYWOHPCHSA-N 477.560 5.123 0 40 JKAB CC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 101317029 LPIIKOGITYMZCS-LGGPRVQUSA-N 477.582 5.819 0 40 JKAB Cc1ccc([C@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)cc1 102523807 AMWVGTBSLOIBQC-RCRUUEGKSA-N 480.564 6.410 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C12C[C@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 102574543 DJHUAHHAFDPAJE-NYYJTOMGSA-N 458.406 5.250 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)COC(=O)C[C@@H]3C[C@@H]4CC[C@@H]3C4)n(-c3ccccc3)n2)cc1C 102992149 FFTDVMPPOXIRSV-ZLNRFVROSA-N 471.601 5.773 0 40 JKAB Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)c1 103683659 QSTZEKRXQRQJSR-DEQYAXRXSA-N 473.998 5.255 0 40 JKAB Cc1nn(-c2ccccc2)c(O)c1C(c1ccc(C(C)C)cc1)c1c(C)nn(-c2ccccc2)c1O 103721203 XYEBEYDAJFDMNP-UHFFFAOYSA-N 478.596 6.390 0 40 JKAB Fc1ccc(NCc2cc(Br)ccc2OCc2cccc(Cl)c2)cc1Cl 107036738 JQQSTPJRKCAPSI-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c1ccco1)[C@]21C(=O)Nc2ccccc21 107177717 LGTRHQZPAVTYED-YDXRHMNESA-N 480.564 5.258 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 223331085 AGMYDDILVRYKIJ-MRXNPFEDSA-N 453.435 5.419 0 40 JKAB CCc1ccc(N(CCCC(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1 223364609 ORIASADFSOUJPT-FQEVSTJZSA-N 474.667 5.113 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 223379531 HXQGBFZLCLTHDS-KRWDZBQOSA-N 497.488 5.569 0 40 JKAB CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223388598 RRBIGQWPIQXQMV-SANMLTNESA-N 499.438 5.915 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 223412871 SQHYWDJGLAUWJJ-RPBOFIJWSA-N 497.649 5.663 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 223447535 WSVZWLOJRJWAHW-VWLOTQADSA-N 466.984 5.188 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223662316 PYTZEYCENJMSDH-XMMPIXPASA-N 468.638 5.094 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)cc1 223790312 XKDLTJJDMPFENA-IZZNHLLZSA-N 470.598 5.457 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 223878064 DXOBDHPENZZVMR-LBPRGKRZSA-N 478.203 5.232 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 224143232 XVCCZMXPOOBGTL-LJAQVGFWSA-N 494.635 5.693 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1C 224153095 PJYXRDAYSKMRHX-HHHXNRCGSA-N 472.629 5.157 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c1 224184733 WJBBJIIDIOJIMS-GOTSBHOMSA-N 475.957 5.870 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCN(Cc2c(Cl)cccc2Cl)CC1 224543149 KYWJRGDKFRLWJH-UHFFFAOYSA-N 453.369 6.744 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 224585272 ZQQPARCKRBLTBM-RUZDIDTESA-N 497.466 6.091 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)ccc1Cl 224614872 FNGQYTJNGZYFAV-ZEQRLZLVSA-N 460.990 5.717 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224706941 SIRCZDVIEXQWHC-OAQYLSRUSA-N 468.663 5.103 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224876642 VNDTYYSZIYIQOM-LJQANCHMSA-N 475.460 6.019 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 224880600 XKSHYMZJUBGUDM-HSZRJFAPSA-N 495.060 5.301 0 40 JKAB C[C@H](CNC(=O)c1ccc(CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1)c1ccccc1 224926449 MMOSCCYLQOVOJF-QGZVFWFLSA-N 491.440 5.493 0 40 JKAB Cc1cccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224930747 QHGZPUVODBBVEV-SFHVURJKSA-N 461.433 5.711 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)c(OC)c1 224938562 OIJSOGZPLJSZES-UHFFFAOYSA-N 497.595 5.605 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)c1 225055956 PYSVAAUGTUHAOT-IZZNHLLZSA-N 498.608 5.515 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225115033 XCBNPJNJTOPUEM-SANMLTNESA-N 497.639 5.365 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 225332534 NJKWELGUVXOBJX-OALUTQOASA-N 479.448 5.793 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC(C)C 225614387 WJAFWPRUBBLVQT-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 225687632 KDWVFIIIWSBDLF-PGRDOPGGSA-N 479.448 5.711 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccc(C)c(C)c3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 225857025 YAQPPHXCPNCOFX-UHFFFAOYSA-N 494.638 5.994 0 40 JKAB Cc1ccc([C@@H](c2nnnn2C2CCCC2)N(Cc2ccc(Cl)cc2)C[C@H]2CCCO2)cc1 245227897 XUUFZDDQSYAABY-RPBOFIJWSA-N 466.029 5.521 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 250592009 ZUDCJMHPPJNVKT-CDORBJOZSA-N 497.978 5.781 0 40 JKAB CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2)C[C@@H]1Cc1ccc(F)cc1 257271779 MZTHPKGAMYJHAN-VWLOTQADSA-N 462.609 5.110 0 40 JKAB CC(=O)N(c1ccccc1)[C@@H]1COC2(CCN(C(=O)c3ccccc3-c3ccccc3)CC2)C1 257330811 XQEBLMAFCJQTIY-VWLOTQADSA-N 454.570 5.170 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(CC)cc2)cc1NC(=O)c1cccc(Cl)c1 408555100 DLABXAQZRLVLHR-UHFFFAOYSA-N 458.967 5.354 0 40 JKAB COc1cc(CNc2cccc(C(=O)O)c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408610965 PGBGSMVJXHCOAE-UHFFFAOYSA-N 466.748 6.545 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)C2CCCCC2)cc1 408617316 APQUDPMBKBNRTA-UHFFFAOYSA-N 465.015 5.009 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 408618319 FIHUJPAJGQENMB-AWEZNQCLSA-N 495.384 5.100 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(N(Cc4ccccc4)S(C)(=O)=O)cc3)ccc21 408619151 MNUZHDHYPGOPJU-UHFFFAOYSA-N 497.620 6.033 0 40 JKAB COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)c1 408638207 PRHCKDXXSINOFM-QFIPXVFZSA-N 495.531 5.420 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccc(Cl)c(Cl)c1 408664795 KEYGTQTWMSTOPG-UHFFFAOYSA-N 478.159 5.591 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1C 408666047 NLNHVJYYKGVVBU-IOZGHAEBSA-N 465.590 5.717 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 408679533 NKAATSQCLFKKCC-QHCPKHFHSA-N 472.994 5.554 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)cc1C 408685535 QYLGIJXDGAAWSI-QYVRTBTHSA-N 498.582 5.952 0 40 JKAB Cc1ccc(-n2nc(C(=O)NC3CCCCC3)nc2-c2ccc(Br)cc2)cc1C 408692368 KZBDVEWLMQHWRV-UHFFFAOYSA-N 453.384 5.376 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2cc(C)ccc2C)cc1 408699135 VDHWSDOIZOPEDP-UHFFFAOYSA-N 459.933 5.553 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408702787 CWORRCFZBUXDCP-QHCPKHFHSA-N 475.372 6.159 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccc(C(C)(C)C)cc2)OC1=O 408718036 DCDYQFCMOSEVBL-YVLHZVERSA-N 493.195 5.862 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(F)cc4)c(OC)c3)C(=O)O2)cc1 409003098 DICXTIRMOBPMDH-JLPGSUDCSA-N 475.516 5.937 0 40 JKAB CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1OC 409061899 JUCDWYBQHLRFHM-BOPFTXTBSA-N 464.337 5.106 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O 409066677 PEZAHCJHKMSEGJ-LBFZPMSMSA-N 484.332 5.309 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O 409073236 GGUKKJGFSQYMHD-ZZQPOVDQSA-N 470.550 5.441 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 409075134 UZPMUQVODDPARY-HYARGMPZSA-N 467.974 6.527 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 409083034 UJWAFYTUJSPKOZ-HMAPJEAMSA-N 475.441 6.305 0 40 JKAB CCc1sc2nc(SCCOc3ccccc3Cl)n(-c3ccc(C)cc3)c(=O)c2c1C 409111016 BGMICGUQJRHFRZ-UHFFFAOYSA-N 471.047 6.451 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409127609 DNDINCYAQVLKTD-PWLKQHPYSA-N 473.414 6.998 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1CC1CCCCC1 409130598 WQNGKGSPHBYHJM-YZSQISJMSA-N 457.595 7.035 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2cccc3ccccc23)C(=O)N1CCCc1ccccc1 409142807 BKHVISRCKCDDPZ-VFCFBJKWSA-N 479.601 7.088 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)Nc1ccc(Cl)cc1 409157648 PZURRAWVDMUTTJ-HYARGMPZSA-N 478.957 5.594 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4cccc(F)c4)c(Br)c3)C2=O)cc1 409223276 FCBJOGSQCQOQFW-LPYMAVHISA-N 495.348 5.569 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccccc1 409232334 QCERTCWXFZGCOR-OEAKJJBVSA-N 476.960 5.719 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O 409347956 NXINSZJJBSWYRI-MYYYXRDXSA-N 497.576 5.373 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1 409361555 SZKRCROIFYVCLT-CYBMUJFWSA-N 493.402 5.150 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2C)c(C)c1 409383904 ODXCOCSZOVBTIP-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 409391393 YOCFUJYTUIYQBI-UHFFFAOYSA-N 485.049 5.603 0 40 JKAB CN(CCOc1ccc(C(=O)O)c(OCc2cccc(Cl)c2)c1)C(=O)c1cccc(Cl)c1 585266058 CDJSRTLCAIUCRN-UHFFFAOYSA-N 474.340 5.422 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)Nc2ccc(Cl)cc2)c1C 871358 GKFPULGGLZPZHJ-UHFFFAOYSA-N 458.923 5.010 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 875357 QJTPKCUWTUQWBW-UHFFFAOYSA-N 459.590 5.992 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1OC 1341524 WRWJEWXFCUTWFH-VWLOTQADSA-N 462.546 5.134 0 40 JKAB COc1ccccc1CN(C(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 1341739 IXYHJIGLWKTSGC-VWLOTQADSA-N 480.992 5.774 0 40 JKAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1 1839664 UKOMUXUZIGFAPK-UHFFFAOYSA-N 465.541 5.610 0 40 JKAB COc1ccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)[nH]2)cc1 2028547 UOCKXMIUFYRQKQ-UHFFFAOYSA-N 484.191 6.944 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)NC3CCCCCCC3)c3cc(Br)ccc3n2)cc1 2105615 ZGSNCIWQMDXRND-UHFFFAOYSA-N 479.462 7.630 0 40 JKAB Cc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)N32)c1 2111910 HYPCJIVRMARGOW-XTEPFMGCSA-N 457.533 6.112 0 40 JKAB biogenic CCOc1cccc([C@@H]2Nc3ccc(C)cc3[C@@H](OC(C)=O)C2(C)C)c1OCc1ccccc1Cl 2138644 PYOFFVNQBIRJEJ-WUFINQPMSA-N 494.031 7.423 0 40 JKAB Cc1ccc(OCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(C(C)(C)C)c1 2301119 KUNTTZYQEZYJHQ-UHFFFAOYSA-N 489.059 7.572 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)cc1 2321284 DGXWNFBFBVRNPA-UHFFFAOYSA-N 478.459 7.287 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C2C(Nc4ccccc4)=Nc4ccccc4N2[C@H]3c2ccccc2)cc1 2400537 OPMQSVVCQKYTPE-LJAQVGFWSA-N 494.602 7.284 0 40 JKAB CCOc1cc2c3c(c1)-c1c(sn(-c4ccc(Cl)cc4)c1=S)C(C)(C)N3C(=O)C2=O 2417184 UDBRISAOWCBUQC-UHFFFAOYSA-N 456.976 5.765 0 40 JKAB CCOc1cc2c(cc1OCC)[C@H](c1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)C(=O)C2 2420764 SDHHEDHHIGTIHD-MHZLTWQESA-N 481.976 5.833 0 40 JKAB CSc1nc(N(CCO)Cc2ccccc2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2423958 QOPAGJNFHWFLCM-UHFFFAOYSA-N 464.660 5.572 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(C)cc2)cc1Cl 2446243 IHMLCUAFUVAASA-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB CC(C)N(C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccccc1 2452659 JTFQGOBMWVYZKL-UHFFFAOYSA-N 489.666 5.860 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C)C4)c1 2606522 FOAPRFFVDXHPSM-QGZVFWFLSA-N 475.639 5.611 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)c1ccc(OC[C@H]2CCCO2)cc1 2664362 KAACSAQNTJOHJD-XMMPIXPASA-N 492.531 5.451 0 40 JKAB Cc1ccccc1C(=O)N(C(=O)c1ccccc1C)c1ccc(Cl)cc1C(=O)c1ccccc1 2734595 YCTJCZDYUHMBKK-UHFFFAOYSA-N 467.952 6.675 0 40 JKAB CN(Cc1ccccc1)C(=O)c1ccc2c3c(cccc13)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O 3215235 QPUJLHXPJSPBNF-UHFFFAOYSA-N 488.465 5.931 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3cc(-c4ccccn4)nc4ccccc34)o2)c1 3255804 IBLVINFENAFBPG-UHFFFAOYSA-N 469.526 5.086 0 40 JKAB CCN(CC)CCn1c(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)nc2ccccc21 3290686 AKPAWXJXNPGUPT-UHFFFAOYSA-N 484.629 5.545 0 40 JKAB COc1ccc(-c2csc(NC(=O)COC(=O)CCCOc3ccc(Cl)cc3Cl)n2)cc1 3298049 DAZFABIMWPEJDN-UHFFFAOYSA-N 495.384 5.466 0 40 JKAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 3303050 DEASEGJLSZZNBV-UHFFFAOYSA-N 490.541 5.022 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1S(=O)(=O)N1CCCc2ccccc21 3364213 BJGGTQVCIBOXOF-UHFFFAOYSA-N 493.610 5.007 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1cc(C(F)(F)F)ccc1Cl 3427273 NSCVSZTYOHKMPH-UHFFFAOYSA-N 478.279 5.705 0 40 JKAB CCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1 5945960 RNLKGYGAQONMND-UHFFFAOYSA-N 498.004 5.403 0 40 JKAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1 5948407 IMOJXYHADPCUEW-UHFFFAOYSA-N 495.567 5.620 0 40 JKAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCCc4ccccc43)cc2c1 6135199 FIXIQTAGSNTBOA-SANMLTNESA-N 468.605 5.124 0 40 JKAB CC(C)(C)c1ccc([C@H]2NC(=O)c3sc4nc(C5CC5)cc(-c5ccccc5)c4c3N2)cc1 6146213 BMWDVPWORNORMT-RUZDIDTESA-N 453.611 6.992 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)N[C@H](C)c3ccccc3)cc2c1 6177875 HGMNQTPNEYFZFO-HXUWFJFHSA-N 456.615 5.178 0 40 JKAB CCn1c(CN2CCC(C)CC2)nc2cc(NC(=O)COc3ccc(Cl)c(C)c3)ccc21 8606717 AMUDVRAMTWWCQH-UHFFFAOYSA-N 455.002 5.267 0 40 JKAB CC[C@H](C)c1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8756256 DIABQHLHWFFQKR-UNMCSNQZSA-N 471.576 6.288 0 40 JKAB O=c1oc(-c2cccs2)nc2ccc(Cc3ccc4nc(-c5cccs5)oc(=O)c4c3)cc12 8826649 QYZBSRCCSWCDCR-UHFFFAOYSA-N 470.531 5.737 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(=O)c2cc(Cl)ccc2o1 8869628 ODUYAADMZCGMND-UHFFFAOYSA-N 453.903 5.604 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1 8899831 JLDGZKVGUNYQIM-WEVVVXLNSA-N 475.364 5.250 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2)CC1 8901757 QTTRQDFNNLTXKE-UHFFFAOYSA-N 486.399 5.954 0 40 JKAB CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC1c2ccccc2-c2ccccc21 8926056 SENKPQUFLYUIDB-QHCPKHFHSA-N 481.589 5.357 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(Br)c3)cc2)c(C)c1 8985823 XKODYVIAFUDJFL-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](CCC)NC(=O)OCc3ccccc3)ccc12 9034080 GYPLRAJBCJYQRW-JOCHJYFZSA-N 465.546 5.445 0 40 JKAB biogenic O=C(c1ccccc1Nc1cccc(C(F)(F)F)c1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 9118378 JUKNEHUESORFKI-SFHVURJKSA-N 483.538 5.787 0 40 JKAB COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc4ccccc4n32)c1 9288242 YYRUXSGJPUFCFW-VWLOTQADSA-N 454.530 5.290 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccc(F)cc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC)cc1 9307793 WZDSKPQMYXCZFB-NDEPHWFRSA-N 463.593 6.582 0 40 JKAB COc1ccc(Cl)c2sc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)nc12 9325709 BYLHTYFNRNFMDY-UHFFFAOYSA-N 487.990 5.320 0 40 JKAB COc1ccc(-c2c(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc3ccccc3c2=O)cc1 9327991 QWMLWPKCQOQIIH-UHFFFAOYSA-N 477.538 5.215 0 40 JKAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)N(Cc1ccccc1)c1ccccc1 9341599 QXKPJZNMNBKRBV-DENIHFKCSA-N 466.463 5.983 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccc(Cc4ccccc4)cc3)s2)c1 9365051 OFGXKNQBAPWRDH-UHFFFAOYSA-N 488.638 5.729 0 40 JKAB CNC(=O)c1ccc(N[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1 9376491 CZEPXWVEJCGCMY-FQEVSTJZSA-N 461.871 5.510 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2cn(CCNC(=O)c3cc(C)cc(C)c3)c3ccccc23)c1 9391926 PRRMZXHSNSSLQD-UHFFFAOYSA-N 485.653 6.036 0 40 JKAB CCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)c1 9409182 LVIVJTNUDJDCIR-NDEPHWFRSA-N 483.568 5.368 0 40 JKAB Cc1ccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)cc2)cc1C 9434632 HQUGRGKLRXOEMF-MRXNPFEDSA-N 460.599 5.851 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)c1c[nH]c2ccccc12 9460281 PJOKOHPGBGUSGR-QAPCUYQASA-N 450.539 5.108 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)c(C)c1 9499630 BSFCSGYEYAMTIM-UHFFFAOYSA-N 450.539 5.382 0 40 JKAB CCn1c(SCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)nnc1-c1ccc(Cl)cc1 9592074 BOSWRFJNBUOVOI-SFHVURJKSA-N 484.050 5.684 0 40 JKAB CCCN(C(=O)c1cc(OC)cc(OC)c1)c1nc(-c2ccc(Br)cc2)cs1 9606422 HJGYUAZCYYYEIN-UHFFFAOYSA-N 461.381 5.647 0 40 JKAB O=C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)o1 9614346 VNMKUUMVTBKKCO-UHFFFAOYSA-N 498.667 7.155 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C(=O)NC3CC3)c3ccccc3)n2C2CCCCC2)cc1 9643501 NIOCHZTYWFPZPI-HSZRJFAPSA-N 462.619 5.571 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3cccc(C)c3C)nc3c(oc4ccccc43)c2=O)c1 9749738 QIMLZVUTIYNEPW-UHFFFAOYSA-N 499.592 5.547 0 40 JKAB C[C@@H](Nc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1)C(=O)Nc1ccc(Cl)cc1 9908120 ICBZAKXDUOEICJ-CQSZACIVSA-N 495.921 5.730 0 40 JKAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(-c3ccc(F)cc3)o2)CC1 10010472 HMLGKCPBZVVVPB-ZRDIBKRKSA-N 467.928 5.060 0 40 JKAB CCc1cccc(CC)c1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 10693485 MIJMRJSJZMWRCS-UHFFFAOYSA-N 483.461 5.299 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2cccc(Cl)c2)n1CCc1ccccc1 11758370 KMYBVZZVZWVXAG-UHFFFAOYSA-N 493.057 5.891 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1Cc1ccco1 12415719 CSAQKPIWVMUFPX-UHFFFAOYSA-N 484.459 5.399 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1 12536120 UTTBMEUFNLQESO-RUZDIDTESA-N 489.597 5.007 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)c1ccc2c(c1)OCO2 12546440 JLHVBUHXNIBNHC-UHFFFAOYSA-N 462.958 6.205 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)c(Cl)c1 12596159 BYHXBZBZWOCBSF-HNNXBMFYSA-N 461.994 5.030 0 40 JKAB CCc1ccccc1N(C(=O)c1cccs1)[C@@H](C(=O)NCc1cccs1)c1ccc(C)cc1 12635765 JMOOIZZVDYPRPQ-RUZDIDTESA-N 474.651 6.385 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccc(Cl)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12710979 VVZHGRLIKLIRGP-UHFFFAOYSA-N 491.931 5.153 0 40 JKAB CC[C@@H](c1nnc(S[C@H](C)c2nnc(-c3cccs3)o2)n1Cc1ccccc1)N(C)C 12880111 SSOMWNQYINETOK-WBVHZDCISA-N 454.625 5.304 0 40 JKAB C[C@@H](c1cccs1)N(C)CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 12972058 JUWBLWGPCDUNLS-HNNXBMFYSA-N 461.509 5.651 0 40 JKAB CCOc1cc(/C=C/C(=O)Nc2c(C(C)C)cccc2C(C)C)ccc1OCc1ccccc1 13039028 VTIYGFSVGIYPCT-FBMGVBCBSA-N 457.614 7.563 0 40 JKAB COc1ccc(CN(C)CC(=O)Nc2ccc(Sc3ccc(C)c(C)c3)cc2)c(OC)c1OC 13072769 ZIUQLPPBGSOEDL-UHFFFAOYSA-N 480.630 5.551 0 40 JKAB CCOc1ccc(-c2nnc(S[C@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)o2)cc1 13118022 XMAAJWOHHQZRRY-IBGZPJMESA-N 471.966 5.102 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)Nc1ccc2c(c1)OCCCO2 13149980 JXJPEHQYNRYWEY-UHFFFAOYSA-N 485.009 5.606 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498106 ZSUCWJARVHLPKY-VWLOTQADSA-N 466.578 5.272 0 40 JKAB Cc1cc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2cc1C 13498910 GJWVNGAQQDOGHE-MUUNZHRXSA-N 498.675 5.712 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13499019 LPUVHGRNHZCZGI-MHZLTWQESA-N 484.648 5.646 0 40 JKAB CC[C@@H](C)NC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584579 ZJUMIKUHBCGSBI-CQSZACIVSA-N 495.464 5.407 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccccc3)C2)c(OC(=O)c2ccccc2)c1 13659678 ZJGBNCSUAUJGKS-HHHXNRCGSA-N 476.532 5.906 0 40 JKAB CC[C@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccccc1)S(C)(=O)=O 13711565 ZQAXRJXBBDAHOX-OAQYLSRUSA-N 458.967 5.316 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2Cl)n1C 13870645 KXQFEUPBBKTQQO-LBPRGKRZSA-N 467.378 5.001 0 40 JKAB CC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1 13936183 OJNFLFGDJNAERR-UHFFFAOYSA-N 494.425 5.806 0 40 JKAB CC(C)N(Cc1nnc(-c2ccccc2)o1)Cn1nc(Nc2ccccc2Cl)sc1=S 14201360 UGCKUSKSLLWBEX-UHFFFAOYSA-N 473.027 5.989 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2ccc(SCc3cscn3)cc2)c1 14253148 LISHHFTXOBMGKS-UHFFFAOYSA-N 489.688 5.335 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1C 14270694 VQWYQBVTXDPNRW-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB COc1c(C(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)cc2ccccc2c1Br 14278889 GUMYKFGWNIWLMR-UHFFFAOYSA-N 489.369 6.424 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N[C@H]3CCCc4ccccc43)[nH]c2-c2ccc(C)cc2)cc1 14359900 YYCZYCBEZHKRFB-VWLOTQADSA-N 467.638 6.646 0 40 JKAB Cc1n[nH]c(C)c1NC(=O)c1ccc(NC(=O)/C=C/c2ccccc2OC(=O)c2ccccc2)cc1 14404500 AFBLMCGUZUPBPD-SAPNQHFASA-N 480.524 5.150 0 40 JKAB O=c1cc(-c2ccccc2Cl)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1 14608501 WEYMCQDCMFGUQT-UHFFFAOYSA-N 456.977 5.002 0 40 JKAB O=C(CSC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)Nc1ccccc1Cl 15783471 KMFCPYKITQDCBN-OAQYLSRUSA-N 460.946 5.043 0 40 JKAB COc1cc(CNCc2cccs2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16195616 VLULVVFYXTUWGI-UHFFFAOYSA-N 487.246 6.695 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1ccc(Br)cc1 16284429 IMOUUUXBTSQLFY-UHFFFAOYSA-N 457.331 5.897 0 40 JKAB CCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 16688472 HCVVFRMWIYGIPM-UHFFFAOYSA-N 460.357 5.959 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nccn2nc(-c3cccc4ccccc34)cc12 16840645 OUDJVYKAAKRYGQ-UHFFFAOYSA-N 458.974 6.242 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2cccc(Cl)c2C)cc1 19856666 IFXZMQPSOAOZKK-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB Cc1cc(Oc2nc3ccccc3nc2Oc2cc(C)c(Cl)cc2C(C)C)c(C(C)C)cc1Cl 20031947 LVGLIYANHRGJNW-UHFFFAOYSA-N 495.450 9.385 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccccc1 20107716 BRWLBQXDJOBADT-QHCPKHFHSA-N 454.617 5.115 0 40 JKAB COc1cccc2cc(S(=O)(=O)c3ccc(C)cc3)/c(=N/c3ccc(Br)cc3)oc12 20285581 XECTWXBRODIZLX-BZZOAKBMSA-N 484.371 5.578 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(OC(C)C)c3)c(Cl)c2)cc1 20459605 YOLITEQRISTAIB-UHFFFAOYSA-N 458.967 5.489 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)COc3ccccc3Cl)cc2s1 20894920 SSJDMFGMRCLSCH-UHFFFAOYSA-N 498.029 6.006 0 40 JKAB O=C1[C@H]2CCC[C@@H]1CC(C(=O)N(C[C@H]1CCCO1)c1nc(-c3ccc(Cl)cc3Cl)cs1)C2 21336705 KKJDGWQFKWRFNC-IXEWLPCDSA-N 493.456 6.024 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1 22232612 QYVPGSHZKAXIDP-UHFFFAOYSA-N 497.375 5.116 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 22277253 XTDWVODACMAUTB-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(OC)cc2)cc1 22564842 VFQZPIWZAIDBLE-UHFFFAOYSA-N 458.341 6.026 0 40 JKAB CCc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc(Cl)c(Cl)c1)C(=O)N3C(C)(C)C=C2C 22709268 SFSMELPLVPQJII-XMMPIXPASA-N 473.425 6.031 0 40 JKAB Cn1nc(C2CC2)c2c(C(=O)Nc3ccn(Cc4cccc(C(F)(F)F)c4)n3)cc(C3CC3)nc21 22716890 ZHYXSKVRGTUUSQ-UHFFFAOYSA-N 480.494 5.239 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)nc(-n3nc(-c4cccc(C)c4)c(C)c3-c3cccc(C)c3)n2)cc1 22818887 QUHYVBDBQGOVGC-UHFFFAOYSA-N 498.552 7.916 0 40 JKAB Cc1cccc2sc(NC(=O)Cc3csc(Nc4ccc(OC(F)(F)F)cc4)n3)nc12 23235974 FAULBRIGNQWJMN-UHFFFAOYSA-N 464.494 5.885 0 40 JKAB O=C1c2ccccc2[C@H]2CC=C(c3ccc4c5c(cccc35)C(=O)c3ccccc3-4)c3cccc1c32 25694633 STCQYGIJOXODJR-AREMUKBSSA-N 460.532 7.563 0 40 JKAB CCCCCCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)cc1OC 28290217 CKAWILQUBNAVHR-XMMPIXPASA-N 468.619 5.191 0 40 JKAB COc1ccccc1CN(Cc1cccs1)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 30476656 IHYAZZOAMDIOQF-UHFFFAOYSA-N 454.979 5.380 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@@H]3CCCc4ccccc43)c2)cc1 30753274 FPQVWQFKLCNBIY-HSZRJFAPSA-N 454.979 5.257 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCCC4)ccc3n2)c1 33087665 XKRNLJVIVZMZEQ-UHFFFAOYSA-N 483.659 5.065 0 40 JKAB CN1c2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2-c2ccccc2S1(=O)=O 33088653 WGBNFXJDQBPMTB-UHFFFAOYSA-N 456.523 5.537 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(N3CCc4ccccc4C3)nc3ccccc23)cc1Cl 33114759 CZPVDPIVGYINMU-UHFFFAOYSA-N 475.017 5.885 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1 35269909 GABCUMJNPQGIKJ-UHFFFAOYSA-N 482.005 5.898 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 35843189 DIVYKISDVGEKFS-APSVEGKFSA-N 492.556 5.197 0 40 JKAB FC(F)Oc1cccc(-c2cc(-c3cccc(OC(F)F)c3)n(-c3cc(Cl)cc(Cl)c3)n2)c1 36611272 AGQMBEGYZXXTBC-UHFFFAOYSA-N 497.275 7.716 0 40 JKAB CC[C@@H](C)OC(=O)c1c(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)sc2c1CCCC2 36614255 DBZPOZWSWPUVJQ-MRXNPFEDSA-N 493.629 5.271 0 40 JKAB CCc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCCCCC5)cc4c3C)n2)cc1 38487772 WWSJCMUVSVMXHJ-UHFFFAOYSA-N 465.575 5.585 0 40 JKAB CC(C)N(CC[C@H](c1ccccc1)c1cc(Br)ccc1OCc1ccccc1)C(C)C 39351522 UCYJWCSOSZIQLQ-AREMUKBSSA-N 480.490 7.669 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(C(=O)NCCC(C)C)CC2)c(C)c1 40146879 RZDNNAIXXVOAAO-UHFFFAOYSA-N 472.633 5.171 0 40 JKAB FC(F)Oc1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(-c4ccccc4)cc3)=NN21 40487531 WAIBOLVXECTKDZ-LEAFIULHSA-N 468.503 7.197 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1F 57487545 WSVNKNVXTNKKPP-UHFFFAOYSA-N 453.564 5.188 0 40 JKAB CCOc1ccc(-c2noc(-c3nn(-c4cccc(Cl)c4)c(=O)c4ccccc34)n2)cc1OC 64949873 GDXPGVIJMCRJPG-UHFFFAOYSA-N 474.904 5.163 0 40 JKAB COc1ccc(C2=Nc3cc(C)c(C)cc3N=C(SCC(=O)Nc3ccc(C)c(C)c3)C2)cc1 65026472 IBSFVBRABPLCFS-UHFFFAOYSA-N 471.626 6.855 0 40 JKAB Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)Nc1c(F)cccc1N1CCCC1 65585428 BETMELFSBMQTLG-UHFFFAOYSA-N 461.368 5.716 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 67216659 WPELNTRDDRAFIN-UHFFFAOYSA-N 496.828 6.138 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCc2ccc(Cl)cc2)c2ccccc23)c(C)c1 67240954 IIPAIZBKQQGKJP-UHFFFAOYSA-N 492.004 5.035 0 40 JKAB Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3ccc(F)cc3)c(=O)c12 67260443 OVMVIJUJRCLBRJ-UHFFFAOYSA-N 452.898 5.324 0 40 JKAB Cc1cccc(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4cccc(Cl)c4)no3)CC2)c1 71326399 JCUVQYSBEBLLGV-UHFFFAOYSA-N 487.991 5.293 0 40 JKAB O=C(c1cnc2ccc(Cl)cc2c1NCc1ccc(Br)cc1)N1CCCCC1 72328473 MBXDZHCKSKKESZ-UHFFFAOYSA-N 458.787 5.889 0 40 JKAB O=C(c1ccco1)N1N=C(c2cccs2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 96012522 FMSLQPHYGNGVLM-NRFANRHFSA-N 470.579 6.247 0 40 JKAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2 100908672 TYWZRLHHHOWDNX-SVFBPWRDSA-N 492.366 5.097 0 40 JKAB CC1(C)CC2=Nc3nn(-c4ccccc4)c(O)c3[C@H](c3ccc(Br)cc3)C2=C(O)C1 101071530 HKAVCYDERWECLQ-LJQANCHMSA-N 464.363 6.191 0 40 JKAB O=C(Oc1ccc(OCc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 102086102 GEBAEBDHDKYYIA-LMHMGINLSA-N 491.543 5.042 0 40 JKAB O=C(N1CCN(Cc2csc(-c3ccccc3)n2)CC1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102691355 VBBSGXZJRHLFLX-WWVRUBFXSA-N 456.055 5.032 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@@H]2C(=O)N1c1ccc(F)cc1 102733078 MBCNFBVUAFGFST-VABKMULXSA-N 473.891 5.078 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)c(C)c1 102751138 VFGVPJFOWZWFSG-UODIDJSMSA-N 454.570 5.652 0 40 JKAB O=C(COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(OC(F)(F)F)cc1 103008608 BQJXKCBTGKNPJQ-RCRDTURJSA-N 490.316 5.191 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)CC1 104764019 BNPNYKOOZUDQGR-UVSMYHIZSA-N 458.602 5.398 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)o2)cc1 106738895 QNDPDVHWUBTTQI-UKWGHVSLSA-N 485.970 6.358 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@](C)(C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 118918071 JVOPMXCHSMZBAS-RUGBEFIWSA-N 469.710 6.152 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1 138782399 LYTFDWMHPGFPCU-UHFFFAOYSA-N 496.563 5.963 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 222540056 MKTZSFHIXPHGFV-CJFMBICVSA-N 468.638 5.094 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 222556694 BTYWACWFZOYASK-OAQYLSRUSA-N 467.462 5.559 0 40 JKAB C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 222923980 LQUILCHWCLRNDG-KRWDZBQOSA-N 473.375 5.409 0 40 JKAB C[C@H](NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222941603 MVWHRTFZRPDOCC-IBGZPJMESA-N 480.605 5.162 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 223023240 XDIDJBWLSVYBMM-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223181515 NIWIUIYSZHRRTK-QFIPXVFZSA-N 477.048 6.196 0 40 JKAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223292000 WZEYLTNRNMKFBR-NDEPHWFRSA-N 488.628 5.021 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1C 223318831 OBWFHEGWALPXJN-AREMUKBSSA-N 495.088 5.658 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 223327463 OYHQDJGZFZTNFP-GOSISDBHSA-N 462.204 5.396 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C(=O)COc2ccccc2)cc1 223365491 FXZAPOMAPPNYGR-SSEXGKCCSA-N 478.592 5.460 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 223486609 OXEDYXOLEYZUPQ-JOCHJYFZSA-N 463.449 5.875 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 223734116 AOKLJXTUUIIMFG-MHZLTWQESA-N 490.669 5.262 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 223796593 KLVPVYZVUIBNAT-JOCHJYFZSA-N 481.489 5.950 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 223809571 UHYNCYCIJJHTBI-JOCHJYFZSA-N 465.034 5.436 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N(C)C)cc1 223889178 YVIJDDDKEWYSGO-FTJBHMTQSA-N 469.614 5.124 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(Cl)cc1 223923264 ZSPVIPBBVLYSNY-CQSZACIVSA-N 473.853 5.682 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC1CCCC1 223977312 YPXUBPZYPCTVOV-QGZVFWFLSA-N 463.405 5.157 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1 224227959 BZRLNOHSWKETOM-QHCPKHFHSA-N 487.438 5.003 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 224350858 RQQYGMMWFMESCX-FTJBHMTQSA-N 474.029 7.043 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 224355080 WLWSOCJJZLVIHT-VWLOTQADSA-N 479.020 5.738 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 224357582 HXIIWWGTBMIRNV-HHHXNRCGSA-N 460.593 5.151 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)cc1 224377088 HKKCWDSIXXGQEZ-UIOOFZCWSA-N 454.599 5.878 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 224412467 JKALKVLJJBNPSD-DHIUTWEWSA-N 459.502 5.356 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)NC2CCCC2)cc1 224484015 UTVRTGSCPUOLFC-VWLOTQADSA-N 489.487 6.355 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 224556482 AXCWURUWRSKFGV-QHCPKHFHSA-N 461.071 5.461 0 40 JKAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1C 224633912 XUAWQOJBWKWAPX-SVBPBHIXSA-N 468.626 6.489 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 224642718 DATOHSPUXZYNGJ-OAHLLOKOSA-N 483.823 5.502 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 224693017 YZDQTZRKPOTTON-XMMPIXPASA-N 467.009 5.452 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224810856 JIUSFZMXLZZVKR-LJQANCHMSA-N 457.014 5.147 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c(OC)c1 224824354 DHZIRXNCNLYVND-IZLXSDGUSA-N 498.652 5.992 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)nc1 224862155 VVKYNRUBZIULJX-XZOQPEGZSA-N 461.978 5.112 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 224928244 JWMFXDMDZPXMFA-DEOSSOPVSA-N 482.983 5.023 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 225061191 GXEXPHSUVQFSQK-RUZDIDTESA-N 470.654 5.624 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 225067354 KSEDHINBYBKMHW-XMMPIXPASA-N 457.014 5.284 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225124374 WRGWWSOACSMNLS-VXKWHMMOSA-N 485.628 5.221 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 225249116 XSQBFZMUXSQVSE-IRXDYDNUSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225335525 UOGAVYZXOIIMEJ-CVEARBPZSA-N 485.839 5.666 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccccn2)N1c1ccc(OC2CCCC2)cc1 225362059 VWZOCNQIBDRUJO-SXOMAYOGSA-N 481.625 5.766 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 225415358 ZLEROUSZAMNCHE-RBUKOAKNSA-N 477.070 5.553 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 225481379 PAWLIJRMFNHXBR-RUZDIDTESA-N 497.010 5.414 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1 225513517 AMEZHDBTTWUPJI-WMZHIEFXSA-N 489.454 5.167 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCCC[C@@H]4C)cc3)CCCC2)cc1 225532100 OYUGIAVWZQWPBR-QFIPXVFZSA-N 450.623 5.789 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(Cl)cc3)no2)n1Cc1ccccc1 225535063 DSWFMBXCBNOBHR-UHFFFAOYSA-N 460.946 5.441 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 225614986 UOQFPZNMBSWNFB-MRXNPFEDSA-N 483.461 5.177 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225746276 YIQKZFYAHKVPPR-HHHXNRCGSA-N 493.047 5.440 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c2ccccc2)cc1 225815983 VYTUYWMKUZGVJM-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB Fc1ccc(CCCNC(=S)Nc2nc(Oc3ccccc3)cc(C(F)(F)F)n2)cc1 225969742 LYOXFYXHPRSRCU-UHFFFAOYSA-N 450.461 5.346 0 40 JKAB Cc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225978438 DLOXUGCVLBGJAQ-UHFFFAOYSA-N 461.610 5.243 0 40 JKAB Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c(Br)c1 227148204 IWGBNQVHJIDKKX-XBXARRHUSA-N 452.135 6.250 0 40 JKAB CC[C@@H]1CC[C@@H]2[C@H](C1)S[C@@H]1C=C(SCC(=O)N(CC)CC)[C@@H](c3ccccc3)C(=O)[C@H]12 251923208 BKKRTCLDQOWXHK-REWCXWSOSA-N 457.705 5.765 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCN4CCCC[C@H]4C)cc3)CCCCC2)cc1 260818225 YDBHXUUODHIBLN-JOCHJYFZSA-N 450.623 5.789 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccc(C)c(C)c2)cc1 408579495 NYJWKEMSKMZIJF-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2)cc1 408670189 XIEOHLZPMAHHPX-UHFFFAOYSA-N 474.557 5.504 0 40 JKAB CCc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 408720273 KRBUYGCJTKFHNQ-DJUAPZDMSA-N 473.998 5.200 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(NC(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)cc3s2)c1 408750816 RZWPEFZZUUQLOF-HCIHMXRSSA-N 496.610 5.067 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)F 408957754 VQQMAHUCOAIZMB-VOJFVSQTSA-N 497.247 5.284 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl 408969912 WUNMFLRDQZEPRO-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1 408977039 CIXROFJZCJCJPU-OAQYLSRUSA-N 463.386 5.350 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Br)cc2)N[C@@H]1c1ccccc1OCC 408992512 TUYQHXJCSKGXMM-OAQYLSRUSA-N 489.435 5.619 0 40 JKAB COc1c(Cl)cc(Br)cc1/C=C1\SC(=O)N(CCc2ccccc2)C1=O 409004882 BYVLAMKTUWFGMF-YBEGLDIGSA-N 452.757 5.390 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cccn3-c3cccc(Br)c3)C2=O)cc1 409010477 FCXNHZVWUIFMQA-MOSHPQCFSA-N 453.361 5.785 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C1=O 409011190 MRZYYSRDDBUFKA-BXUJETTOSA-N 493.366 5.705 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1C 409026774 XWGPAUGHYSCKBN-UHFFFAOYSA-N 466.647 5.176 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 409092402 XJEWCEZJVFLZNT-NVMNQCDNSA-N 464.270 7.084 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 409112487 GUQZAQFTPAGMIG-UHFFFAOYSA-N 477.413 5.698 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)c2ccccc21 409119932 UPUOKBAGJFHLRE-HMAPJEAMSA-N 492.413 6.642 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1 409137453 VHMAIXYQSIYZKE-ZTKZIYFRSA-N 493.628 7.396 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccc(Br)cc23)C1=O 409140282 DGOPGYGRNXREGI-NHDPSOOVSA-N 487.394 6.428 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1 409250834 YICSJQOCGCWSMT-RGVLZGJSSA-N 491.733 6.462 0 40 JKAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc2nc(SCc3cc(Cl)ccc3Cl)sc2c1 409337732 UJPVGWWXDYJEKA-HOTGVXAUSA-N 477.438 6.575 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(C)c(C)c1 409387597 ARHRGHYWDNWTFA-UHFFFAOYSA-N 490.984 5.247 0 40 JKAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cc1c(F)cccc1Cl)CCOCCO2 643573373 ZDNKDSQSGQPHLK-UHFFFAOYSA-N 467.968 5.359 0 40 JKAB CC1(C)CCCN(CC(=O)NCCOc2ccccc2)Cc2cccnc2Oc2ccccc2OC1 643575163 DHIVLPBHLKEBHO-UHFFFAOYSA-N 489.616 5.070 0 40 JKAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCc3ccccc3)Cc3ccccc31)N2CC1CC1 643577520 QNXGMMBUACAGFP-IZLXSDGUSA-N 473.661 5.038 0 40 JKAB CC(C)c1ccc(CN2CCCCCCCN(C(=O)c3cccnc3)c3ccc(C(=O)O)cc3C2)cc1 643584159 HGEGWTKACJXNCY-UHFFFAOYSA-N 499.655 6.516 0 40 JKAB COc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)cc1 643589295 TWKPBKBAXOMKMR-UHFFFAOYSA-N 478.677 5.681 0 40 JKAB Cc1ncncc1C(=O)N1CCCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1 643589367 WIWJOKLZZJQKNC-UHFFFAOYSA-N 494.979 5.264 0 40 JKAB O=C1C(CCC(O)=C2C=C[C](F)C=C2)=C(c2ccc(OCc3ccccc3)cc2)N1c1ccc(F)cc1 1560411605 JYPKDYIFKSJBIZ-UHFFFAOYSA-N 496.533 7.382 0 40 JKAB C/C(=C\CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@]45OC[C@]3(C(=O)C[C@]12C)[C@H]4CCC(=O)[C@@H]5C)C(=O)O 1565750583 MCUZNXISZNDGTB-FYQZIOADSA-N 470.650 5.610 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 643975 ZCNQLPMXPAZRPH-INIZCTEOSA-N 466.603 6.395 0 40 JKAB COc1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccc(C)c(C)c2)cc1OC 720690 VQIPYJFQSMXXMS-LOSJGSFVSA-N 451.950 5.818 0 40 JKAB COc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1Cl 800068 BYXHBHNXAHWWKT-GOSISDBHSA-N 474.932 5.496 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 891205 VHSMAMAAPIKLCB-UHFFFAOYSA-N 463.603 5.003 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cc5cc(Cl)ccc5[nH]4)cc3N2)cc1 1009152 MPOCSOUMDXDWFN-CTNGQTDRSA-N 487.913 5.917 0 40 JKAB COc1ccc(-c2cc3nc(-c4ccccc4)cc(NCc4ccc5c(c4)OCO5)n3n2)cc1 1341301 QEODWRGCEWJRNS-UHFFFAOYSA-N 450.498 5.413 0 40 JKAB CC1(C)Nc2ccc(OC(=O)c3ccc(Br)cc3)cc2-c2c1ssc2=S 1834694 JMIDDGNUPSADRB-UHFFFAOYSA-N 464.431 6.848 0 40 JKAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)COc1c(C)cccc1C 1916405 AVKJKBXXWFNRAW-UHFFFAOYSA-N 453.560 5.625 0 40 JKAB COc1ccc(/C=C2/c3ccccc3-c3ccc(C(=O)CCCCN4CCCCC4)cc32)cc1 2054156 BLMJKVQCSBKJSZ-ANYBSYGZSA-N 451.610 7.103 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)c3ccccc3)cc2)cc1 2079090 DPDAEPUFTHWJOP-UHFFFAOYSA-N 459.542 5.921 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 2088134 CASPTIXRFJEWKU-YPMHNXCESA-N 494.848 6.529 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCc2ccc(Br)cc2)cc1 2208758 WJVSVCKFIBAZHS-UHFFFAOYSA-N 456.434 6.283 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@H](c2ccc(F)cc2)C[C@@H](c2ccc(Cl)cc2)N3)cc1 2402029 UAXIHAYAKSJLCI-GOTSBHOMSA-N 491.954 5.407 0 40 JKAB CC(C)CCSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CC[C@H](C)C4 2445582 IAKDTNFHYQOOCP-AWEZNQCLSA-N 473.067 6.011 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc(Cl)cc1Cl 2634389 FPMWVPMXYKLIJK-UHFFFAOYSA-N 492.334 5.702 0 40 JKAB CCOc1ccc(-c2nnc3c4cc(OC)c(OC)cc4n(Cc4cccc(OC)c4)cc2-3)cc1 2693406 RMFFUFMLYITTER-UHFFFAOYSA-N 469.541 5.676 0 40 JKAB Clc1cccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)c1 2733272 OJHBCNPLCLCHSY-UHFFFAOYSA-N 488.610 7.385 0 40 JKAB CCOc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1 2930828 DTNAKJUXVOOQII-UHFFFAOYSA-N 454.280 5.410 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)CC(C)(C)C)c3N2)cc1OC 3012576 BKEZBMWDBQXUBR-VQIMIIECSA-N 482.547 5.505 0 40 JKAB Cc1ccc(Sc2c(COC(=O)Nc3ccc(Cl)cc3)c(-c3ccccc3)nn2C)cc1 3135085 ZXSHEITWBWNIAE-UHFFFAOYSA-N 463.990 6.949 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(COC(=O)c3cccc(Cl)c3)c(-c3ccccc3)nn2C)cc1 3135110 HTFBFQSNFRLVQC-UHFFFAOYSA-N 480.973 5.239 0 40 JKAB CC(C)OP(=O)(OC(C)C)[C@@H](NC(=O)c1ccc(Br)cc1)c1ccccc1 3180307 QTCCFWJAWJFDKW-HXUWFJFHSA-N 454.301 5.921 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)C[C@@H](O)COc2ccc3oc4ccccc4c3c2)cc1 3236514 PSWNDKKGOGETCR-HSZRJFAPSA-N 481.548 5.677 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3ncnc4ccccc34)cc2)cc1 3244962 JRDSPXFFZLLAHJ-UHFFFAOYSA-N 458.543 5.012 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2cncc(Br)c2)cc1 3245788 HMGFTAZDOFXMEU-UHFFFAOYSA-N 468.351 5.186 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3291465 GGECGTJBUXDFNS-UHFFFAOYSA-N 491.369 5.234 0 40 JKAB O=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc(Br)s1 3297999 UYKOGEVHFAZWCV-UHFFFAOYSA-N 469.278 6.236 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)n1-c1ccc(Cl)cc1 3298151 BOTRAXMYKVFERE-UHFFFAOYSA-N 495.004 5.719 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)COC(=O)Cc3ccc(C)c(C)c3)sc3c2CCCC3)cc1 3308753 QWVMYYIHAFRWDD-UHFFFAOYSA-N 475.610 5.508 0 40 JKAB O=C(CSCc1cn(-c2ccccc2)nc1-c1ccccc1)Nc1c(Cl)cccc1Cl 3355923 GINSGPAATHJREJ-UHFFFAOYSA-N 468.409 6.718 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)c1C 3370865 YGMGBDYYGQRSLQ-IBGZPJMESA-N 490.629 5.544 0 40 JKAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1 3432918 RVWVNIRFTXAOIL-XMMPIXPASA-N 498.583 6.274 0 40 JKAB O=C1S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1c1ccc(Cl)cc1 3768523 FNTBPYIGWYBUBM-YVLHZVERSA-N 450.730 7.148 0 40 JKAB CC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)Nc1sc(C)c(-c3ccc(C(C)C)cc3)c1C(N)=O)[C@H]2C(=O)O 4443024 IIMCIONEANYPFY-UDKICSLYSA-N 480.630 5.578 0 40 JKAB COc1ccc(-n2c(-c3ccc(C4CCCCC4)cc3)cs/c2=N\C(=O)c2ccccc2)cc1 8430932 JUHNHUPOBGUZDE-FLWNBWAVSA-N 468.622 7.003 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1 8685950 KBUMEMHFRHPHDD-CYBMUJFWSA-N 473.385 5.855 0 40 JKAB Cc1cccc(C)c1OCc1nnc(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)n1-c1ccccc1 8785698 DMRUNUXGVRBZGS-IBGZPJMESA-N 483.597 5.553 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(C)c(Cl)c2)ccc1NC(=O)c1ccccc1Cl 8835564 FZRRHBAVOJLCHQ-UHFFFAOYSA-N 488.396 5.690 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1[C@H]1Nc2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 8896132 YTOPMUGLRJEAPW-MHZLTWQESA-N 466.541 5.044 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 8900036 XVNCLRFPUPHQBQ-UHFFFAOYSA-N 482.967 7.611 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(C)cc(Cl)cc3s2)cc1 8956100 RVJJZZRXTNZDLC-UHFFFAOYSA-N 471.991 5.620 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)cc1OC 9088446 VYCOHULYUOGIRC-RUZDIDTESA-N 486.531 6.248 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccncc4)n3C3CCCCC3)n2)cc1 9095729 JOTCHMOCMXXGJP-UHFFFAOYSA-N 490.658 6.008 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3Cl)c3ccccc32)cc1 9152343 SVMZHMKYAWDMNZ-UHFFFAOYSA-N 452.963 5.216 0 40 JKAB C[C@@H](NC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)c1ccc(-n2ccnc2)cc1 9223092 DEULQPQHNYSPFU-HXUWFJFHSA-N 482.609 5.045 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1 9238041 ZOXXSJRYSRRFEI-FGZHOGPDSA-N 492.004 5.313 0 40 JKAB COc1ccc(CNC(=O)c2c(N)n(-c3cccc(C(F)(F)F)c3)c3nc4ccccc4nc23)cc1 9353399 JENKBGATNJCOBR-UHFFFAOYSA-N 491.473 5.113 0 40 JKAB O=C(NC1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1)c1ccccc1 9377840 IFSAGBOPFHJPSX-UHFFFAOYSA-N 476.001 5.651 0 40 JKAB CC(C)c1ccc([C@H](Nc2ccccc2)P(=O)(OC2CCCCC2)OC2CCCCC2)cc1 9424864 BJSGQFAEHALAJR-MUUNZHRXSA-N 469.606 8.812 0 40 JKAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 9445771 JKYRMTUVYWVEEZ-GOSISDBHSA-N 474.586 5.045 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 9445777 IWQJMYOGRDDGEB-UHFFFAOYSA-N 488.613 5.435 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccc(C)cc3)n(C)c3ccccc23)cc1 9483533 STSASZMWKNBVOK-HKBQPEDESA-N 472.588 6.908 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)o1 9515710 UIGWNONJOAXPMZ-OAHLLOKOSA-N 485.537 5.511 0 40 JKAB O=C(c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccoc2CC3)cc1)N1CCCc2ccccc21 9595535 YTQLCRVRNNFWPM-UHFFFAOYSA-N 463.459 5.843 0 40 JKAB Cc1c(Cl)cnc(NC(=O)CSc2nnc(-c3ccccc3F)n2CC(C)C)c1Cl 9603068 QPVWNLBVADUMMN-UHFFFAOYSA-N 468.385 5.481 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCC(C)C)cc1 9751258 HAWJWMJNTSVHGS-UHFFFAOYSA-N 493.585 5.096 0 40 JKAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1ccc(Cl)c(Cl)c1 9805993 WKDZFSUZUNUMCF-UHFFFAOYSA-N 496.379 5.071 0 40 JKAB COc1cc(C(=O)Nc2ccc(N3CCCC[C@H]3C)cc2)ccc1OCc1ccc(Cl)cc1 10035109 VVGFRKKGFPPNNV-LJQANCHMSA-N 464.993 6.559 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CCc3ccccc32)cc1 10449231 LQCRYHBUOQYEKP-UHFFFAOYSA-N 498.604 5.294 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1nc2sccc2c(=O)n1-c1ccccc1 10490632 YWVSOPVNYOZYFO-ROUUACIJSA-N 463.628 5.065 0 40 JKAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O)cc1OC 11866333 GOWUAWQWPIBDNE-UHFFFAOYSA-N 498.366 6.001 0 40 JKAB biogenic Cc1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1NC(=O)c1cc2ccccc2o1 12353186 FLUGGVFOEJEXON-UHFFFAOYSA-N 460.533 6.764 0 40 JKAB COc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 12475451 OINCLSWDOQSDQK-LJAQVGFWSA-N 496.611 5.337 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccccc2OC(F)F)c(OC)c1 12555437 YMWNARKCOLRSJC-HYBUGGRVSA-N 452.457 5.548 0 40 JKAB COc1ccccc1/C=C1\CCC[C@H]2C1=NN(C(=O)c1cccc(Cl)c1)[C@@H]2c1ccccc1OC 12560016 VDVDHSGUWFAYPT-DEEMOYDLSA-N 486.999 6.794 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2cccc(C)c2)CCC4)cc1 12565955 CJZGWBNQANGQDY-UHFFFAOYSA-N 491.638 5.374 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(C1)N2P(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1 12575256 KROABLXWLZIQFR-AIHBWYIWSA-N 460.385 8.392 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(Cl)cc2C(F)(F)F)C(=O)[C@]31C 12863632 UMGUMPBFHKWEQQ-NRFANRHFSA-N 463.843 5.089 0 40 JKAB biogenic C[C@@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N(C)CC(=O)Nc1ccc(Cl)cc1 13038970 UYSOBNHPTYZWQB-KRWDZBQOSA-N 493.032 5.438 0 40 JKAB C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 13072240 AUVJGZRNNXMLKB-NSHDSACASA-N 481.824 5.275 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@@H](C)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc12 13133900 PBSRWXKTMWQVIJ-IBGZPJMESA-N 497.576 6.372 0 40 JKAB CCCO[C@@](c1ccccc1)(c1ccc(C(F)(F)F)cc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 13138475 KAQLBFOQIMVWFJ-URXFXBBRSA-N 474.479 5.315 0 40 JKAB Cc1cccc(-c2nnc([C@H](C)Sc3nnc(COc4ccccc4Cl)n3C3CC3)o2)c1 13164125 KECYAUJLNBIJTC-HNNXBMFYSA-N 467.982 6.057 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494790 BGPBDYROPRFVIN-MUUNZHRXSA-N 492.627 5.333 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2cccs2)cc1 13497388 UVMSKZZEQZYBPA-RUZDIDTESA-N 480.605 5.728 0 40 JKAB COc1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 13502308 RTALRILJIQBPNN-RUZDIDTESA-N 461.537 5.066 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC(C)(C)C)Cc3ccc(F)cc3)cc12 13502625 WKHILJUEKVHYHP-UHFFFAOYSA-N 478.593 5.092 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CCC[C@H](C(=O)O)C4)c(C)c3cc2c1-c1ccccc1 13628403 WXMYMOBHXIZVFO-IBGZPJMESA-N 473.525 5.079 0 40 JKAB CCn1cc(NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c(C(=O)NC2CCCC2)n1 13960415 YCJVVMRJHNXCHV-UHFFFAOYSA-N 483.616 5.448 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2ccccc2-c2nc3ccccc3s2)c1 14093016 AHKPXVLZTOXCPE-UHFFFAOYSA-N 466.584 5.213 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2cccc(Cl)c2Cl)cc1 14153692 FWDZXPADOWAGIQ-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB O=c1c2c3c(sc2[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)CN(Cc1ccccc1)CC3 14162730 FPEURLDTPPSDLH-UHFFFAOYSA-N 473.545 5.687 0 40 JKAB O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2)o1 14275300 LLVUUDVUBKXLFA-UHFFFAOYSA-N 490.009 7.004 0 40 JKAB FC(F)(F)c1cc(-c2ccncc2)nc2c1c(-c1ccc(Cl)cc1)nn2-c1ccc(Cl)cc1 15081928 GKQSTIUMBYAPPB-UHFFFAOYSA-N 485.296 7.475 0 40 JKAB CC(C)c1ccc([C@H]2C(=O)N(c3ccccc3F)CC(=O)N2c2ccc(Br)cc2)cc1 15412306 FLCHBXSEGHTDAH-DEOSSOPVSA-N 481.365 5.833 0 40 JKAB CC1(C)Cc2cccc(OCc3ccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c2O1 15881184 WIXOPQBALNCAHP-UHFFFAOYSA-N 459.439 6.389 0 40 JKAB COC(=O)C1=CN(C(C)C)CCc2nc(-c3ccccc3)nc(N[C@H](C)c3ccccc3)c2C1 15922219 GZSLNAHQVZAFBR-HXUWFJFHSA-N 456.590 5.183 0 40 JKAB CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 15953840 HBFIYIAJGVUIPX-HGLYWSNISA-N 495.616 5.019 0 40 JKAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C(C)c4cc(Cl)ccc4N2[C@H]3C(=O)c2ccccc2)cc1 15974779 SPUCDJSRVYTUOR-ASDGIDEWSA-N 498.966 5.011 0 40 JKAB O=C(N[C@H](OC[C@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 16041266 OXYYGWFHYWELQU-UWWQBHOKSA-N 454.225 5.047 0 40 JKAB biogenic C[C@@H](Nc1nc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)nc2ccccc12)c1ccccc1 16576954 LJSSMVSAPKQHSO-LJQANCHMSA-N 471.992 5.419 0 40 JKAB CC(=O)C[C@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16758011 VCFCDKMIIAKVOX-INIZCTEOSA-N 466.404 6.310 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2-c2ccc(Cl)cc2)c1 16788959 FYMHBBMUQQLFOY-UHFFFAOYSA-N 478.021 5.693 0 40 JKAB CC(C)(C)CC(C)(C)c1ccc2c(c1)N[C@H]([C@@H]1Nc3cc(C(C)(C)CC(C)(C)C)ccc3O1)O2 17354570 AQAFORKFKCSWJB-WMPKNSHKSA-N 464.694 8.075 0 40 JKAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 19929412 GGLZOVWOAVGPJH-UHFFFAOYSA-N 488.613 5.363 0 40 JKAB Cc1c(Br)c(N)c(Br)c2nc(-c3cccc(Br)c3)oc12 20134691 SITYLPWOUIBDRR-UHFFFAOYSA-N 460.951 5.673 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)c2cc(C)ccc2C)cc1 20235067 CLDHGYINZGQUET-UHFFFAOYSA-N 491.440 5.430 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 20241904 YRCOEXTTYRRDMR-UHFFFAOYSA-N 456.586 5.570 0 40 JKAB Cc1ccc(-c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c3cc(Cl)ccc3n2)c(C)c1 20357088 HUWZNTSEKPLXKZ-UHFFFAOYSA-N 484.043 6.566 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 20457066 IVQLCDGZNKCNMO-QHCPKHFHSA-N 489.062 6.267 0 40 JKAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 20460650 OWRVKYZMHQRJJO-KRWDZBQOSA-N 472.994 5.418 0 40 JKAB CCCCC(=O)Nc1ccc2nc(SCc3cc(=O)n4nc(C5CC5)sc4n3)sc2c1 20983833 BFPRYYODLNPXJC-UHFFFAOYSA-N 471.633 5.059 0 40 JKAB COc1cc(C(=O)N(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)ccc1OCc1ccccn1 24752522 WQVLOBOLZUECRT-NRFANRHFSA-N 495.579 5.755 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc5c6c4CCCN6CCC5)c23)C1 25777770 UUYQZZSMGDLSIM-GOSISDBHSA-N 490.673 5.139 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2cccc(C)c2C)cc1 28247828 JJUPQXFISNFTSW-UHFFFAOYSA-N 486.597 5.397 0 40 JKAB O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N(Cc1ccccc1F)[C@H]1CCS(=O)(=O)C1 28287167 PEUWRGYZDLNADZ-INIZCTEOSA-N 482.360 5.222 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(CN2CCc3ccccc32)cc1 30862163 VBOJRGOQHRSVIR-UHFFFAOYSA-N 462.637 6.969 0 40 JKAB O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 31466207 GLKQWTOBVSJXOF-UHFFFAOYSA-N 491.872 5.086 0 40 JKAB Cc1ccc2c(c1)CCCN2Cn1nc(COc2ccc(C3CCCCC3)cc2)n(C)c1=S 32109760 UZSXABWYWVZDQH-UHFFFAOYSA-N 462.663 6.297 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccc(F)cc3)nc2C(=O)Nc2ccc(Cl)cc2)cc1 32622826 JVLYLQHFHRBLCD-UHFFFAOYSA-N 496.032 7.273 0 40 JKAB Cc1cc([C@H]2CCCN2Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)on1 32932620 BVFPBRXGPHUSKV-OAQYLSRUSA-N 466.010 5.874 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(Cl)cc4)sc3c2)cc1 33000663 CDINYQHSQYHTIJ-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)n2)cc1 33608200 YMPKUCPGJBTACX-UHFFFAOYSA-N 482.812 5.361 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)C2CCCCC2)cc1Cl 33617537 PUHUKDGAVCSOAM-UHFFFAOYSA-N 479.042 5.434 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccccc3OCc3ccc(Cl)cc3)C2=O)o1 33655173 DDXIKHAIHNHAHZ-CIAFOILYSA-N 483.929 5.535 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 33716505 WRLCEOHDFVHUFH-UTKZUKDTSA-N 452.624 5.126 0 40 JKAB O=C(CSc1ncnc2nc(N3CCc4ccccc4C3)sc12)Nc1cccc(Cl)c1 35533756 HDJWAVZRWBMLFF-UHFFFAOYSA-N 468.007 5.033 0 40 JKAB CCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(C)cc45)ccc32)c1-c1ccc(Cl)cc1 40397501 JNDUZSDIYYBCIQ-UHFFFAOYSA-N 481.987 5.959 0 40 JKAB COc1ccccc1N([C@H](C)C(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1cccs1 49581232 SPXZLZCNOGHKKS-LJQANCHMSA-N 492.622 5.646 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c3c(cc12)CN(Cc1ccc2c(c1)OCO2)CO3 58090619 GFJGZPQILAQOFI-UHFFFAOYSA-N 455.510 5.081 0 40 JKAB biogenic C[C@H](Sc1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(CSc2ccccn2)c1 58160927 WDRRDNSMMFJCTH-KRWDZBQOSA-N 452.601 5.655 0 40 JKAB CC(C)c1c(C(=O)N[C@H](C)c2ccc(F)c(Cl)c2)cnn1-c1ccc(C(F)(F)F)cn1 60015598 VROOKRAGMAALIO-GFCCVEGCSA-N 454.855 5.693 0 40 JKAB Cc1cccc(C)c1NC(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1 67207335 XQVCKYHLQIWTPL-UHFFFAOYSA-N 451.324 5.223 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@H]2CCCCN2C(=O)c2ccccc2)cn1)C1CCCCC1 72215719 QUBIJGQDVPKVNH-XMMPIXPASA-N 463.622 6.523 0 40 JKAB CCOc1ccc2nc(S[C@@H](C(=O)Nc3cc(C)ccc3OC)c3ccccc3)sc2c1 89269865 LMJBSAXZACWCRX-HSZRJFAPSA-N 464.612 6.484 0 40 JKAB O=C(COc1ccc2c(c1)OCO2)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 89799899 SWNQDWSXWLGZHT-KVRJFUAUSA-N 478.595 5.740 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 100429594 DMDHLKQBLSCHHE-SMSORMJASA-N 490.559 7.152 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1F 100899770 BTMZUQIPLOYBMO-DCVHQILHSA-N 482.617 7.965 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(Cc4ccc(Cl)cc4)[C@@]2(C)Oc2ccccc23)c(C)c1 101353172 CYHUDTKBIPRGHP-DPZBCOQUSA-N 492.044 5.752 0 40 JKAB Cc1cc(C)cc(NC2=C[C@@H](c3ccc(Br)cc3)N(c3cc(C)cc(C)c3)C2=O)c1 103753529 JEUPRICXHIITAN-VWLOTQADSA-N 461.403 6.767 0 40 JKAB CCCCOc1ccc(NC2=C[C@@H](c3ccc(F)cc3)N(c3ccc(OCCCC)cc3)C2=O)cc1 103768000 ZNRLEZNJHYIMSO-LJAQVGFWSA-N 488.603 7.267 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c(C)c1 107727945 RRZPMXRAJAJVGF-UHFFFAOYSA-N 466.647 5.176 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 118915934 CNHACNVJEKRLHF-FCEHKXMLSA-N 455.683 5.761 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1cccc(Br)c1)[C@H]2O 118916146 HBGRYFKULLZJCF-UVGLSGDHSA-N 457.452 6.127 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222621048 YUSCESCMWCYHRM-MHZLTWQESA-N 493.047 5.303 0 40 JKAB CC[C@H](NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223065163 IDIHGQRBFYOJAE-QHCPKHFHSA-N 477.070 5.341 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 223317177 IGOWQVFWWMSWDU-YWEHKCAJSA-N 488.697 5.950 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccccc1 223399522 LFXTZWPDDDGWCM-BJKOFHAPSA-N 490.426 6.277 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)c(C)c1 223461177 FLAXYDUIMGDULG-IRPSRAIASA-N 486.656 5.545 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 223583138 NECAVEJMAKVDEZ-HXUWFJFHSA-N 485.839 5.748 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 223650121 XHUUQJQSQBQGGY-FNZWTVRRSA-N 497.466 6.091 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 223851978 AIOROLWUKVHUIP-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 223874405 RGSPTAMBFVYUOO-GOTSBHOMSA-N 482.392 6.531 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 224014813 MEBJCDGHSVDMIY-KDYSTLNUSA-N 493.047 5.446 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1Cl 224065353 SOMYYZRBKXVGAT-SANMLTNESA-N 497.466 6.011 0 40 JKAB COc1ccc(N(CCCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1 224070557 NPZQZVQVOLGXMW-UHFFFAOYSA-N 488.993 5.326 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(F)(F)F)c2)c2cccc(C)c2C)cc1 224080595 VOVRFHGDWARUJL-UHFFFAOYSA-N 490.547 5.142 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 224245943 ZHSGFHNAUIUSPG-QGZVFWFLSA-N 467.462 5.665 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224289289 KRYKSUGGDCMXGW-NDEPHWFRSA-N 470.657 5.709 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 224316873 AGFCSQJJRSVRGA-LOSJGSFVSA-N 494.447 7.442 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224417531 NSNPXBFPIRTMST-HHHXNRCGSA-N 474.620 5.540 0 40 JKAB Fc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1 224505016 JAVGGCSDJOYNMR-PKTZIBPZSA-N 493.405 5.951 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 224518663 UVHNXNQSDTVSDN-QHCPKHFHSA-N 491.459 5.855 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)O)o1 224581811 CSMWFAJELIWZFG-ZEQRLZLVSA-N 471.538 5.226 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1CSc1ccccc1 224651751 LPPDPEPDSFZOEA-UHFFFAOYSA-N 489.378 6.235 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 224676001 ONUUMCURPKBONQ-HNNXBMFYSA-N 483.859 5.137 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 224811913 JXIODWIBYOUWFF-QFIPXVFZSA-N 481.489 6.055 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 224844519 NOFJONIUCMSCOA-KRWDZBQOSA-N 467.462 5.809 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224868856 JTLPYESAPBLCFG-AREMUKBSSA-N 463.021 5.356 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 224902324 MIDDCUPISIIUAM-MRXNPFEDSA-N 481.395 5.378 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 224928144 BDZBORGBCYSFGI-VWLOTQADSA-N 499.438 5.537 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1OC 225197113 ZHSHWARXBGLCPG-SVBPBHIXSA-N 498.608 5.876 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225244853 ILLUFDWNIKVRJU-HKBQPEDESA-N 496.695 6.271 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 225304129 NRFRWNICNYUJJG-JKSUJKDBSA-N 485.839 5.666 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 225309037 ULFWVOJFWJZSQU-NRFANRHFSA-N 467.462 5.728 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1 225353387 NZHNTSWOQGOFOY-RUZDIDTESA-N 452.664 5.219 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 225414532 DKSADQMGCITNKK-NDEPHWFRSA-N 490.594 5.596 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 225457915 PKYVZINRSHCISU-OXQOHEQNSA-N 451.394 5.094 0 40 JKAB Cc1cccc([C@@H](NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c2ccccc2)c1 225587584 CVSBJVHETZTQAX-SANMLTNESA-N 450.985 5.905 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)cc1 225596241 WFUDOHUZWDMFRW-RRPNLBNLSA-N 499.615 5.321 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 225723327 HSRRYCDERKJICC-JPYJTQIMSA-N 463.449 5.875 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)ccc2n1Cc1ccccc1Cl 225797677 VBTIFWMUGVIQQW-UHFFFAOYSA-N 499.828 5.872 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975174 DTDKYVQBFDCHNB-ROUUACIJSA-N 472.102 5.719 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 226029986 ZIXIFTANBJXATQ-KRWDZBQOSA-N 489.424 5.162 0 40 JKAB CCc1cc(Br)cc(CC)c1NC(=O)C1CCN(C(=O)c2ccc(OC)cc2)CC1 226095257 LHVOXOUGPXYYMS-UHFFFAOYSA-N 473.411 5.073 0 40 JKAB CCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(I)c1 226333947 OHKKHUGPROIJRZ-XBXARRHUSA-N 477.125 5.753 0 40 JKAB Cc1ccc(C(=O)c2ccccc2)c(NC(=O)c2c(O)nc3cc(C)ccc3c2-c2ccccc2)c1 226803297 PNKUKTLYSQVMJT-UHFFFAOYSA-N 472.544 6.708 0 40 JKAB O=C(Oc1ccccc1-c1ccccc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 250544177 XNQWVCDQOCFKAM-ROTFXOLVSA-N 461.517 5.130 0 40 JKAB CC(=O)O[C@H]1C[C@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)C1=NC[C@H](C)CC1 253499262 DQCWPGBLFVRMDS-DHZQWMCUSA-N 497.720 6.546 0 40 JKAB biogenic CCCC(=O)N[C@@]1(C)C[C@@H](c2cc(Br)cc(OC)c2OC)O[C@H]2C[C@@H](C)CC[C@@H]21 257252337 JUKIRUCDPPXCTD-NOHKJHHESA-N 468.432 5.408 0 40 JKAB Cc1nc(-c2ccccc2F)sc1C(=O)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257296488 RDBUKKBKDAWEGC-NRFANRHFSA-N 465.525 5.953 0 40 JKAB CC(C)(Oc1ccc(F)cc1)C(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257321640 WCNBYOZCMNWHQU-GOSISDBHSA-N 456.945 5.622 0 40 JKAB COc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)c(Br)cc1OC(C)C 260781601 TZYOKUIVBDELQU-SMHULIPUSA-N 462.413 5.229 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2ccc(Br)cc2C)cc1OC 408556373 KCIPANNPWLRAKO-UHFFFAOYSA-N 490.135 5.022 0 40 JKAB Cc1c(Cl)cccc1NCc1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)c1 408557203 NOZMEWCLJYCYAF-UHFFFAOYSA-N 484.210 7.238 0 40 JKAB O=C(O)c1ccc(CSc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2)cc1 408582040 LINMUNDLAIBFTM-UHFFFAOYSA-N 469.282 5.915 0 40 JKAB Oc1nc(CSc2nnc(C34CC5CC(CC(C5)C3)C4)o2)nc2sc3c(c12)CCCC3 408582681 OWNPBTBSJKTOJS-UHFFFAOYSA-N 454.621 5.419 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)CCc3ccccc3)ccc2C)c1 408603925 GKUIYADLFUNRQO-OAQYLSRUSA-N 450.604 5.164 0 40 JKAB CCn1c(S/C(=C\c2ccc(N3CCCCCC3)o2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408632247 IDCKFMHFTMBJOJ-PGMHBOJBSA-N 498.605 5.173 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1cccc2ccccc12 408672837 XKHFUYMGXAMQGZ-UHFFFAOYSA-N 466.924 6.504 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(C(=O)Nc5ccccc5)c4)c3)C(=O)[C@H]2C1 408677844 FFGWYPMFBTUUQA-RPBOFIJWSA-N 479.536 5.037 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(Cl)c3)n2)cc1 408694765 MJMHVDVWTHJKRH-UHFFFAOYSA-N 497.780 5.920 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)cccc3C(C)C)cc2)cc1 408701594 AQYMDEYUQCBRHK-UHFFFAOYSA-N 468.644 5.918 0 40 JKAB CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)c1C 408982257 JGRNDECYWYWWMS-BGYRXZFFSA-N 492.666 6.396 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409006120 MGVLZTQFAAKLQK-UHFFFAOYSA-N 491.440 5.694 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)Cc2ccccc2Cl)cc1 409063481 LPMXWUAPYGOQLP-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=O)[C@H]4[C@@H](c5ccccc5)C=C[C@@H](c5ccccc5)[C@H]4C3=O)cc2)cc1 409084807 XPRQTGVNGQWMRT-CZDYRZRFSA-N 485.583 7.030 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCc1cccc2ccccc12 409109473 FPXXGKMLXSOFCK-UHFFFAOYSA-N 490.441 7.809 0 40 JKAB CCCc1sc2nc(SCCOc3ccc(C)cc3)n(-c3ccccc3)c(=O)c2c1C 409114471 HOGUJUBWHUAISZ-UHFFFAOYSA-N 450.629 6.188 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCC(C)CC3)c3c(CC)cccc23)C1=O 409131176 KAZJZFFVHBANHZ-JCMHNJIXSA-N 467.635 5.299 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 409162651 YFIFYUJMMFPEOX-DEOSSOPVSA-N 482.001 6.124 0 40 JKAB O=C(Nc1ccccc1C(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1 409178526 KQEVHVBYRYVIMC-SANMLTNESA-N 469.924 6.373 0 40 JKAB COc1cc(Br)c(Br)c(-c2nc(O)c3c4c(sc3n2)CCCC4)c1O 409253741 GNMZPIISCNSEEF-UHFFFAOYSA-N 486.185 5.182 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1OCC(=O)Nc1ccccc1 409257188 OTPFWLNZLMMDGU-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)c2)cc1C 409377347 GPYMOBWHVASNNM-IWIPYMOSSA-N 472.566 5.557 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2C)cc1 409412259 CJTOKKYYLYHVLW-UHFFFAOYSA-N 474.586 5.386 0 40 JKAB CC(C)C[C@@H]1CN2CCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@@H]2CC1=O 514264987 RKPMDZYYKQCAOQ-IAPPQJPRSA-N 469.625 6.379 0 40 JKAB CN1CCCCCN(C(=O)CCc2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643550645 DTAQPJYHLJJUBO-RSXGOPAZSA-N 483.052 5.747 0 40 JKAB O=C(c1cccc(-c2nc[nH]n2)c1)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643557513 ONHRNQMURNHLIV-UHFFFAOYSA-N 471.605 5.211 0 40 JKAB Cc1ccc(CN2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)cc1 643565345 CWHUQKVQTVWEOY-UHFFFAOYSA-N 466.965 5.290 0 40 JKAB C[C@H]1CCc2c(sc(NC(=O)C(F)(F)F)c2C(=O)Nc2ccc(Br)cc2)C1 837698 ALEZKIKHIZIOCF-VIFPVBQESA-N 461.303 5.389 0 40 JKAB CCC(=O)N(CC[C@H](c1ccc(OC)cc1)[C@@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 856805 SCOIJSFLELDNJM-ZEQKJWHPSA-N 453.623 5.822 0 40 JKAB biogenic Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@@H](C)c3ccccc3)cc2c1 875030 NZPRPADPPQRIGF-IBGZPJMESA-N 485.609 5.203 0 40 JKAB COc1ccccc1CCNC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 901321 KQWGBFRIHOFGKN-OAHLLOKOSA-N 461.509 5.011 0 40 JKAB COc1ccccc1OCc1nnc(S[C@H](C)C(=O)Nc2c(C)cccc2C)n1-c1ccccc1 924720 RLCAUHJTOHFDFA-HXUWFJFHSA-N 488.613 5.591 0 40 JKAB CC1=CC(C)(C)N(C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2ccc(C)cc21 996462 CBSUBPGWPYODCQ-AREMUKBSSA-N 464.565 5.431 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CCCC4)cc1 1332801 AGLUMEWDKUMVKO-UHFFFAOYSA-N 466.632 5.527 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375046 ZOTISCRAACNQRG-HSZRJFAPSA-N 478.666 5.492 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 1830568 UCTGLJJMFDOISX-UHFFFAOYSA-N 470.956 7.733 0 40 JKAB C=Cc1ccc(COc2cc3oc(C)c(-c4ccc5c(c4)OCCCO5)c(=O)c3cc2CC)cc1 2095844 XDNMKSZVORSIQI-UHFFFAOYSA-N 468.549 6.714 0 40 JKAB biogenic COc1ccc(CN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2cccc(O)c2)cc1 2203744 AZUXLBASCHOKRB-HSZRJFAPSA-N 461.901 5.214 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C(C)C)n1-c1ccccc1 2217904 XLNYVHAQXYFTJB-UHFFFAOYSA-N 458.587 5.797 0 40 JKAB Nc1nc(-c2ccc(OCc3ccc(F)cc3)cc2O)c(-c2ccc(Cl)cc2)c(C(F)(F)F)n1 2228689 GPCXUGHMNGBRKY-UHFFFAOYSA-N 489.856 6.489 0 40 JKAB biogenic O=C(CN1C(=O)c2ccccc2C1=O)N[C@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1 2304049 WSAWRIHJTAZLHT-HHHXNRCGSA-N 460.533 5.050 0 40 JKAB Cc1ccc(OP(=O)(Nc2ccc(SC(F)(F)F)cc2)Oc2ccc(C)cc2)cc1 2355000 FTRJJIPVFSISRI-UHFFFAOYSA-N 453.422 7.593 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n(C)c(=O)c2c1C 2376523 LBXBPGKBMWXTJV-UHFFFAOYSA-N 461.918 5.015 0 40 JKAB COc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4cccc(OC)c4)ccc3c2=O)c1 2426073 YXDFXGODPNAULE-UHFFFAOYSA-N 486.398 5.841 0 40 JKAB biogenic CCOc1ccc(Oc2ccc(NC(=O)COc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1 2650827 PIAUJSBUIJCGFP-UHFFFAOYSA-N 467.521 6.126 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1oc2ccccc2c1COc1ccccc1 2652511 LSNUVIICRWVFJQ-UHFFFAOYSA-N 460.942 7.041 0 40 JKAB Cn1nc(CSc2ccc(Cl)cc2)c(CSc2cccc(Cl)c2Cl)c1Cl 3105804 PBYUOIIPNQGIIS-UHFFFAOYSA-N 464.270 7.618 0 40 JKAB Cn1nc(CSc2ccc(Cl)cc2)c(CSc2ccc(C(C)(C)C)cc2)c1Cl 3105807 OPHIBBINYPYNRE-UHFFFAOYSA-N 451.488 7.609 0 40 JKAB COCCn1c(SCc2ccc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCCC3 3220426 QAGPZKVEVCNQKJ-UHFFFAOYSA-N 455.432 5.582 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)cc12 3237193 WJUZPFQVBJNNDL-UHFFFAOYSA-N 484.547 6.657 0 40 JKAB O=C(CN1C(=O)CS/C1=C/c1nc2ccccc2s1)Nc1ccc(Cl)c(Cl)c1 3280954 PYXJMCRVRTXTNF-UFWORHAWSA-N 450.372 5.116 0 40 JKAB COc1ccc(C(=O)Oc2ccc(Sc3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1 3321210 BYIGTYRSFRPTIM-UHFFFAOYSA-N 486.545 6.293 0 40 JKAB O=c1c2ccccc2nc(SCc2cccc(Br)c2)n1-c1ccc(OC(F)F)cc1 3364707 UGVHGCLEHKECTI-UHFFFAOYSA-N 489.341 6.042 0 40 JKAB C[C@H](Sc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)C(=O)NCc1ccccc1 3376963 QXCCUTCMZZMNEA-IBGZPJMESA-N 497.645 5.911 0 40 JKAB Cc1ccc(Cl)c(OC(=O)C2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1 3404114 CVRSXFHGCUJQJN-UHFFFAOYSA-N 496.334 5.327 0 40 JKAB CC[C@H]1CCc2sc(-c3nnc(SCCSc4cc(Cl)ccc4Cl)n3C)cc2C1 3413852 SGKHQCSUPJGMDX-ZDUSSCGKSA-N 484.543 7.250 0 40 JKAB Cc1cc(C)cc(N(CCC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 3454850 SXFCLSDLZFXKGR-UHFFFAOYSA-N 478.948 5.459 0 40 JKAB CCCC1CCC(C2CCC(c3noc(-c4c(-c5ccccc5Cl)noc4C)n3)CC2)CC1 3584711 HMYKRUAWIZQTCP-UHFFFAOYSA-N 468.041 8.234 0 40 JKAB O=C(O)CCCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Br)cc1 3864984 RFWWAGZRHAUCRO-GOSISDBHSA-N 494.183 5.144 0 40 JKAB CCCc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2c(=O)n1Cc1cccc(Cl)c1 6510981 DNIFFIGRYZFXKY-UHFFFAOYSA-N 481.383 6.348 0 40 JKAB CCOc1cccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)c1 6631297 AYISBJCKXIOVIA-UHFFFAOYSA-N 484.293 5.750 0 40 JKAB O=C(CSc1nc2ccccc2s1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccc(Cl)cc1 8453264 ZKUZNDPPWJMNOJ-NBGIEHNGSA-N 490.053 6.592 0 40 JKAB Cc1ccccc1N(C(=O)Cc1ccsc1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 8686429 QJTHKCNPEHWRAK-SANMLTNESA-N 464.606 5.962 0 40 JKAB aggregator CCOc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810555 SKUOJVPCLLEMBS-UHFFFAOYSA-N 483.348 5.584 0 40 JKAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1OC 8816185 AAMPFGQYKHMLLY-RUZDIDTESA-N 454.530 5.371 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1Cl 8833381 GVZSMQJBMOEZLS-UHFFFAOYSA-N 474.775 6.824 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nncs2)cc1 8896823 VVTNMNXNZHCAAT-JOCHJYFZSA-N 460.584 5.170 0 40 JKAB CCc1sc(-c2nnc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)o2)cc1C 8966047 LOAKWQAOJDKCPM-UHFFFAOYSA-N 488.038 6.120 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(Cc3cccs3)n2CCc2ccccc2)c1C 8987263 KPYSUIWSNUWEAR-LJQANCHMSA-N 492.670 5.684 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c2ccccc2S1 9056306 HFLXWGNDOLDYDQ-OAHLLOKOSA-N 475.039 5.057 0 40 JKAB CCOC(=O)CCc1c(C)c2ccc3c(c2oc1=O)CN(c1ccc(N2CCC(C)CC2)cc1)CO3 9059706 BDAHMRRVXNKTLI-UHFFFAOYSA-N 490.600 5.190 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)ccc3O)nc2c1 9064907 QLIVNZHVXLEZKK-UHFFFAOYSA-N 473.598 6.242 0 40 JKAB COc1cc(C(=S)N2CCN(c3ccccc3F)CC2)ccc1OCc1ccc(C)cc1 9187977 UZNHNAKEHBFHKR-UHFFFAOYSA-N 450.579 5.219 0 40 JKAB Oc1cc(OCc2ccc(Cl)cc2Cl)ccc1-c1[nH]ncc1-c1ccc(Br)cc1 9191611 DKVHCIPMPHSDCB-UHFFFAOYSA-N 490.184 7.098 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccc5ccccc45)=NN32)c(C(=O)O)c1OC 9216543 YNUKXPZBHZYHKC-NEKDWFFYSA-N 480.520 5.798 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2Cl)cc1 9238147 ZSDAXYLQPAGZOW-SFTDATJTSA-N 461.978 5.305 0 40 JKAB CCC(=O)N1N=C(c2ccc(OC)c(OC)c2)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1 9260659 REYRXEHKJWYCQS-QFIPXVFZSA-N 486.597 5.706 0 40 JKAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 9260792 METCSYHUQMVRFZ-CJNGLKHVSA-N 458.411 5.175 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1oc2ccccc2c1NC(=O)C1c2ccccc2Oc2ccccc21 9344768 HKUZYKCESNDXST-UHFFFAOYSA-N 494.934 7.215 0 40 JKAB COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Oc4ccccc4)cc2)CCC3)cc1 9434409 UHDMGCJFADHGEI-UHFFFAOYSA-N 498.604 6.471 0 40 JKAB CCn1cc(S(=O)(=O)c2ccc(C)cc2C)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@H](C)C3)cc21 9435412 OZNIYVRDVFUKHY-ROUUACIJSA-N 470.610 5.092 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc(O)c3)sc2c1 9453699 VCQMNKIZADGCIY-QHCPKHFHSA-N 468.534 5.982 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccccc2C)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12 9514558 RCBIIUZAKMLXRY-UHFFFAOYSA-N 462.571 5.533 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1cccc(C(F)(F)F)c1 9535739 ILERTOVTSJPNMT-GOSISDBHSA-N 480.487 5.013 0 40 JKAB CCOc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nnc2-c2ccccc2Cl)cc1 9539903 XGDBAUFYIZIDCO-UHFFFAOYSA-N 496.017 5.348 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 9570928 YJSFUISGKPZDHH-UHFFFAOYSA-N 464.978 5.251 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2Cc2ccc(C)o2)c1 9669314 ZKJZPLBAAKVJDM-LJAQVGFWSA-N 478.548 6.499 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(F)cc3)nc3c(oc4ccccc43)c2=O)c1 9749714 MBCIKDGHFDZFKP-UHFFFAOYSA-N 489.528 5.070 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3cccc(C)c3C)nc3c(oc4ccccc43)c2=O)cc1 9834522 RHHJAPMUIPIMCI-UHFFFAOYSA-N 499.592 5.547 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OCc2ccccc2C)cc1 9905587 SPTWYJPPCVCLGR-SANMLTNESA-N 481.556 5.102 0 40 JKAB Cc1ccc(-n2cnnc2SCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1Cl 10249289 RDXGYQPGYHTWBX-UHFFFAOYSA-N 455.798 5.287 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1 10315223 KHCZCFAYXSTZSM-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c(C)c1 10324695 ZIVSOPDXSXEAAI-UHFFFAOYSA-N 491.440 6.137 0 40 JKAB Cc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1NS(=O)(=O)c1ccccc1 10368460 VQZPMXZAAITYDC-UHFFFAOYSA-N 456.567 5.315 0 40 JKAB Nn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1cccc(Cl)c1 11313667 QWWWMLRZFAMHOO-UHFFFAOYSA-N 465.991 5.234 0 40 JKAB Cc1ccc(Cc2cnc(NC(=O)c3oc4ccccc4c3COc3ccccc3C)s2)cc1 11690612 SWZCVOOGRPGZMI-UHFFFAOYSA-N 468.578 6.928 0 40 JKAB COc1cc(CSc2nc3ccccc3c(=O)n2CCCOC(C)C)ccc1OC(F)F 11767891 DGNXEILMXLCLSS-UHFFFAOYSA-N 464.534 5.114 0 40 JKAB Cc1c(CCC(=O)NCCc2ccc(F)cc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 11867415 VDLNBDZYIFVBMC-UHFFFAOYSA-N 463.549 5.884 0 40 JKAB COc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1 12492100 RKRFIXRMKUFVJQ-LJQANCHMSA-N 454.514 5.151 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2cccc(C(F)(F)F)c2)s1 12492203 ISTZAJYLPDOEPZ-GOSISDBHSA-N 492.485 6.161 0 40 JKAB C[C@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)N1CCc2ccccc2C1 12541191 HPWUJUVLQKIHRL-SFHVURJKSA-N 495.570 6.169 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc(Cl)cc2Cl)cc1 12624529 MUMYQENKLGIYFL-JOCHJYFZSA-N 455.341 5.759 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)o2)cc1 12634540 ZUOWSUOVBHBKNU-QHCPKHFHSA-N 496.633 5.781 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COc1ccc(F)cc1Cl)CC2 12786586 IQPFROAYOFKWQV-VWLOTQADSA-N 455.913 5.049 0 40 JKAB COc1ccccc1[C@@H]1c2sc(=O)n(Cc3ccccc3)c2SC[C@@H]1C(=O)Nc1ccccc1 12861564 NYWFGVJGKXXAOX-GMAHTHKFSA-N 488.634 5.459 0 40 JKAB COc1ccccc1[C@H]1c2sc(=O)n(-c3ccccc3)c2SC[C@@H]1C(=O)Nc1ccccc1 12861692 KTWWCPCFVCCOIK-RBBKRZOGSA-N 474.607 5.400 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccsc3)n2C2CCCCC2)cc1 12931938 MVVPHASNTNGFAQ-UHFFFAOYSA-N 456.637 5.271 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)Nc4nc(-c5cccs5)cs4)CC3)c2c1C 12946264 VACMMLSDYDXBFR-UHFFFAOYSA-N 455.634 5.348 0 40 JKAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 13039170 KMHMNBPJAZAGQR-UHFFFAOYSA-N 478.017 5.920 0 40 JKAB COc1ccc(-c2nn(CN(C)Cc3ccc(Cl)cc3)c(=S)n2C2CCCCC2)cc1OC 13070065 ZMWCRWVWLNNGRD-UHFFFAOYSA-N 487.069 6.346 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc2C)c1 13072020 PVIRFRJQQGKAAA-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB COCCCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)nnc1-c1ccc(Cl)cc1 13112335 AQMDGGFRRWEYPN-CYBMUJFWSA-N 483.396 5.547 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1 13134046 BOKHTTZTXFJBND-IYBDPMFKSA-N 475.540 5.230 0 40 JKAB COc1ccc2c(COC(=O)c3cn(-c4ccccc4)nc3-c3cccs3)cc(=O)oc2c1 13141981 GBPSNRYZDCGSPG-UHFFFAOYSA-N 458.495 5.073 0 40 JKAB O=C(CSC1=Nc2ccccc2[C@H]2CC=NN12)Nc1cc(Cl)ccc1Oc1ccccc1 13146252 ANRRGFGQMCLHQJ-OAQYLSRUSA-N 462.962 6.238 0 40 JKAB COc1cc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc(OC)c1OCc1ccccc1 13164889 QDLUGGQHMQTXOJ-UHFFFAOYSA-N 484.552 5.147 0 40 JKAB COc1ccccc1/C=C/C1=NN(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2OC)C1 13303753 RGTRCSRNGVFRCC-WOOPDLCSSA-N 452.476 6.743 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2)c(OC)c1 13497863 WQDZPFJJZGTVPT-AREMUKBSSA-N 478.614 5.141 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)c1 13497988 FXEHTNVXLGSHQF-SANMLTNESA-N 462.615 5.441 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1 13498303 PRHTUUBSYDZXRZ-HHHXNRCGSA-N 489.641 5.391 0 40 JKAB CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CO[P@@](=O)(O)OP(=O)(O)O 13507586 OINNEUNVOZHBOX-KWBDAJKESA-N 450.449 6.358 0 40 JKAB in-man CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3-c3ccccc3)n2N)cc1 13512884 DZRXWHYINLQGFO-UHFFFAOYSA-N 457.603 5.354 0 40 JKAB COc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccc(Cl)cc4)c(C)oc3c2)cc1OC 13689899 KQNZVWHYYBJKEN-UHFFFAOYSA-N 479.916 5.457 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccc2)[C@H]3c2ccc(OC)cc2)cc1 13894372 VNLUUCQIFDRKTL-HMCMOTETSA-N 452.554 6.141 0 40 JKAB Cc1ccc(-c2c([C@H]3c4ccccc4C(=O)N3CC(=O)NCc3ccco3)c3ccccc3n2C)cc1 13945668 ZVVXVIMDSHSFOX-SSEXGKCCSA-N 489.575 5.608 0 40 JKAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c(C)n1Cc1cccs1 14129013 BCQVAMRPTYUJPB-MHZLTWQESA-N 471.582 5.018 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccc(Cl)cc1 14153991 RJFNYSZIFNGODG-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)ccc3Cl)oc2c1 14275479 UDOCBAQWYGVQEN-UHFFFAOYSA-N 494.016 6.618 0 40 JKAB O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 14359990 LHLDUXKFWBRQMA-UHFFFAOYSA-N 455.989 5.950 0 40 JKAB O=C(Nc1cccc([C@@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)c1)c1ccccc1Cl 15250846 DRLBSCHIUKBHRH-HXUWFJFHSA-N 459.855 5.721 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc(Br)ccc2OC)N3)C1 15945726 XHMJRIHKSXBGHV-BUXKBTBVSA-N 463.441 6.489 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 16007186 JGBAEQZSGKAWOY-XVOBZGQLSA-N 486.930 5.041 0 40 JKAB COc1cc(CNCc2ccc(F)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16195649 WTBOKTAJCNERAR-UHFFFAOYSA-N 454.756 6.663 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)N1C(=S)NC2=C(CCCC2)[C@H]1c1ccc(Cl)cc1 16401253 OKHDYTPRLURSCL-LJQANCHMSA-N 453.416 5.442 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1Sc1ccccc1 16491700 KHIPCYXXMLUCPC-UHFFFAOYSA-N 496.654 5.466 0 40 JKAB CCOCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 16687987 KKDQHFJKJDTMIR-UHFFFAOYSA-N 491.253 6.250 0 40 JKAB CCOc1cc(CNCc2cccs2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16688590 LKXWVJWPTXAHDH-UHFFFAOYSA-N 456.822 6.976 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2C)cc1 19856143 VBQKJLWWRMKUEN-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c2ccccc2)cc1 19932377 BTRWJHJIZHWDQT-NDEPHWFRSA-N 484.621 5.481 0 40 JKAB COCCN(Cc1ccc(OC)cc1)C(NC(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F 19944697 UOZXKSRQXNCEOK-UHFFFAOYSA-N 498.851 5.048 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H]2CCCc3ccccc32)ccc1Cl 20035280 GPCRKGLGSFBJRO-QFIPXVFZSA-N 454.979 5.257 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1cc(C(=O)O)c(Cl)cc1Cl 20150926 LLOYJPGGEAKMGK-FNORWQNLSA-N 471.123 6.910 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)C(c4ccccc4)c4ccccc4)cc3)nc2c1 20342419 VIOBPSPWSCWIQH-NRFANRHFSA-N 460.577 7.779 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3)nc2c1 20342443 HQPPDVBQEQPVCQ-WDBUWWRISA-N 465.380 7.967 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccccc3OCC)CC2)N=C1c1ccc(C)cc1 20578349 BLYKUYDRJVONKP-UHFFFAOYSA-N 464.635 5.762 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)c1 22273978 VCEYXXCQMBSFJL-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2s1 22532976 QNZKNJZBYLIYJG-LLVKDONJSA-N 452.363 5.748 0 40 JKAB COc1cccc(-c2nn(Cc3c(F)cccc3Cl)c(-c3cccc(OC)c3)c2Cl)c1 22563830 UVXHPPZYBITWLM-UHFFFAOYSA-N 457.332 6.729 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1cccc(I)c1 22749064 JEWMSPWZSNAJOE-UHFFFAOYSA-N 490.753 6.474 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccsc1C(=O)Nc1ccc(Oc2ccccc2)cc1 23125760 PTYCKBCYUQVOCJ-UHFFFAOYSA-N 464.568 5.618 0 40 JKAB C[C@H](c1nn(CN2CCC[C@@H](C(F)(F)F)C2)c(=S)n1-c1ccccc1)N1CCCCC1 23841871 PTEZGPDMXWTNOZ-QZTJIDSGSA-N 453.578 5.182 0 40 JKAB Cc1cc(NC(=O)[C@H](Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)ccc1Br 25389667 XRTAOAMISVXHOM-QGZVFWFLSA-N 463.725 6.505 0 40 JKAB Cc1ccc([C@H](NC(=O)CSc2nc(C)c(C)n2C[C@@H]2CCCO2)c2cccs2)cc1 26682955 LTQQNUGTBUQUKJ-REWPJTCUSA-N 455.649 5.047 0 40 JKAB CSc1ncc(Br)c(C(=O)NC[C@@H](c2ccc(C(C)C)cc2)N2CCCCC2)n1 28292753 AICCOWPKFWJCEY-IBGZPJMESA-N 477.472 5.041 0 40 JKAB O=C(Nc1ccccc1)c1nc(SCc2ccccc2Cl)ncc1Sc1ccc(Cl)cc1 28403017 PGBWLOCQHPDZFD-UHFFFAOYSA-N 498.460 7.479 0 40 JKAB COc1cc([C@@H]2Nc3cc(Cl)ccc3-c3ccnn32)ccc1OCc1cccc(C(F)(F)F)c1 30952918 JFNFMSWLOMCKNY-XMMPIXPASA-N 485.893 6.782 0 40 JKAB Cc1ccccc1N1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C(C)C)cc2)CC1=O 31903585 XWPQHPBYHQGJHF-DNQXCXABSA-N 483.612 5.429 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1 32115222 ZQXYCVKDHZMJIR-UHFFFAOYSA-N 470.903 6.876 0 40 JKAB O=C(NCc1nc2ccccc2s1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 32768647 CQLPVKHULRCUNE-UHFFFAOYSA-N 476.565 5.081 0 40 JKAB Cc1c(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)sc2nc3n(c(=O)c12)CCCCC3 32880005 RAZAUKAUCHFQMA-UHFFFAOYSA-N 459.974 5.090 0 40 JKAB CCCOc1c(Br)cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OCC 33650724 DIVRLTJFUFXHRS-UHFFFAOYSA-N 455.732 5.330 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)ccc1OCC(=O)Nc1ccc(C)c(C)c1 33735352 VQDWRJLNKWCYIC-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB Cc1ccc(CSc2nnc([C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C(C)C)n2C)cc1 33787328 GEXQYIAIPFTBLP-LJQANCHMSA-N 463.434 5.850 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1)c1cccs1 34897402 UMKBOKDABYAIRM-HCAPTICNSA-N 456.567 5.728 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)O)sc3c2CCCCC3)c1 35897628 QAXFTQRBJCFMKX-ALGWMNEGSA-N 464.587 5.039 0 40 JKAB COc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc(F)c(Cl)cc2Cl)cs1 39982379 UYBZWZQJZUSTIN-UHFFFAOYSA-N 469.321 5.136 0 40 JKAB CC(C)N(C[C@@H]1CCCN(C(=O)CCc2ncc(-c3ccccc3F)o2)C1)C(=O)OC(C)(C)C 40152736 BXDGJXUIPRIWSS-LJQANCHMSA-N 473.589 5.297 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)c(C)c1 44880176 RTHYMMKWMORGCU-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c2ccccc2)cc1 44884933 GWWIPSPIZBNSNB-LJAQVGFWSA-N 498.648 5.789 0 40 JKAB Cc1cc2nc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)cc3)oc2cc1C 57313346 PZIMEVPXUUTLJH-UHFFFAOYSA-N 456.586 7.205 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)NCCC1=CCCCC1 57488037 XXKWQWPGCUSPEF-UHFFFAOYSA-N 460.024 5.199 0 40 JKAB C[C@H](CCC(=O)NCCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 66102119 MHVKIFFTUGYXIJ-BFIYFSNLSA-N 495.748 5.752 0 40 JKAB biogenic O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1 67689779 KIQCNRDZFAQBSJ-UHFFFAOYSA-N 493.507 5.395 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 69370284 HYHXIEXWRZUFPU-ZBLYBZFDSA-N 498.627 5.322 0 40 JKAB Cc1ccc(-c2csc(N(C(=O)Cc3ccc(-n4cnnn4)cc3)c3cc(C)ccc3C)n2)cc1 69592692 KDEUWEFXOVPMHW-UHFFFAOYSA-N 480.597 5.618 0 40 JKAB O=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)C2(c3ccc(Br)cc3)CCC2)CC1 70040525 PSXGTHBWIPQBDH-UHFFFAOYSA-N 490.829 5.291 0 40 JKAB Cc1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1C(=O)N(C)C 79063493 MHPSUZXJMSMSKK-WYMLVPIESA-N 456.571 5.263 0 40 JKAB Cn1c(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)nnc1C1CC1 96499397 GOXQWYJSUZAYLF-RSFQKEKESA-N 495.699 5.731 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)C23C[C@H]4C[C@H](C2)CC(c2ccc(C)cc2)(C4)C3)c1 101132587 CAHOWNPGUUDXQL-SUZCJKPRSA-N 480.674 5.502 0 40 JKAB COC1(O[C@H]2CC[C@H]3[C@H]4CCc5cc(OC(=O)c6ccccc6)ccc5[C@@H]4CC[C@]23C)CCCCC1 104395432 JHNNSDUCBVALIT-OLAIZJASSA-N 488.668 7.454 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O)N1CCCCC1 106756510 MCEOFQJCZGZWQI-ATVHPVEESA-N 462.980 5.133 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 118912762 CZCROZIJKBXZDP-FOSYGCPLSA-N 456.667 6.285 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)/C=C/[C@H](C)C(C)C)[C@@H]3C(=O)C[C@H]2C1 123336710 GXAQRLICWHEFJU-NJRIMMDPSA-N 470.694 6.419 0 40 JKAB O=C(O)c1ccc(COc2c(Cl)cc(/C=c3\sc4nc5ccccc5n4c3=O)cc2Cl)cc1 139608794 YMHFUFKITNKJFH-JAIQZWGSSA-N 497.359 5.041 0 40 JKAB O=S(=O)(c1ccccc1)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl 199418463 HYFMLMDJJFQHIJ-UHFFFAOYSA-N 488.400 5.046 0 40 JKAB Cc1ccc(S[C@@]2(CN3CCC[C@@H](C)C3)COc3cc(C)c(Br)cc3C2=O)cc1 221902370 OKVDLFGJKAENGO-OSPHWJPCSA-N 474.464 5.904 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222494082 NCZNQJDUMZWMQU-NDEPHWFRSA-N 456.630 5.849 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 222688408 AYZJAYHVMODCMX-QFIPXVFZSA-N 465.421 5.484 0 40 JKAB Cc1ccc([C@H](NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)c2ccccc2)c(C)c1 222801668 UGEHGUPXZMJSLO-ATWSJQDYSA-N 464.565 5.882 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 223084663 DPDVDNOHBHATSN-SANMLTNESA-N 460.643 5.004 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c2ccccc2O1 223198745 CABASSTYOUUDIQ-HSZRJFAPSA-N 464.587 5.300 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 223260663 BBIYKYNLJSMAPH-KCWPFWIISA-N 474.670 5.475 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1cccnc1 223474008 VFOKBPVKISXKMA-XZOQPEGZSA-N 479.030 6.047 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 223481666 QNJMDWZSHCQPBJ-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccncc1 223487715 GFQDOQXQMPWURT-PKTZIBPZSA-N 468.611 5.050 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 223492889 WPPAKQLDWHUGLW-NRFANRHFSA-N 465.421 5.403 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 223495720 JKSPUMBEOQGWDO-JOCHJYFZSA-N 463.449 5.875 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223572419 IQTFKRMVIKKGML-IBVKSMDESA-N 497.466 6.091 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)cc1 223584783 ANRVADDKQBLGSA-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223690133 HWINUBCOLSHMCM-QHCPKHFHSA-N 459.030 5.368 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223861765 UAFBCRJRYZEJSI-KRWDZBQOSA-N 463.449 5.777 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223866113 QNQBHAFTIWXWRO-OAHLLOKOSA-N 471.812 5.196 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1C 223925454 DEMYSSZSFGFQPM-SFHVURJKSA-N 477.432 5.465 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223929806 CYEHLHOHEOZYPT-SFHVURJKSA-N 477.432 5.465 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Cl)cc1 223934594 CUJLYMMRBSDRTJ-INIZCTEOSA-N 497.886 5.279 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 224015836 OZDITJFEAYSQHE-GOSISDBHSA-N 475.054 5.058 0 40 JKAB COc1cccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 224015961 YCLOSKMEKIAIEV-GOSISDBHSA-N 475.054 5.058 0 40 JKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224123128 SLYSNPKUKCPTBN-LJAQVGFWSA-N 499.035 6.618 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 224142367 MBNBJPKMLFOBMD-HSZRJFAPSA-N 487.438 5.003 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 224212603 CBWYSLQJWOFFEY-ZEQRLZLVSA-N 454.555 5.056 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1C 224261394 TWCHYHZVGZGPKW-JWQCQUIFSA-N 477.008 6.459 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Br)cc1 224271313 SOMPCTLMSAHSPV-HXUWFJFHSA-N 497.886 5.279 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 224312919 MBELRYYTYHQREE-HXUWFJFHSA-N 453.435 5.419 0 40 JKAB CC[C@@H](C(=O)Nc1ccc2c(c1)oc1ccccc12)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224313163 UJIUIFPUIKTURG-QFIPXVFZSA-N 450.560 5.386 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224414600 PVSARYBCINQQQT-RPWUZVMVSA-N 463.965 6.620 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224425256 ZFTVDYMPVPNHQC-AREMUKBSSA-N 492.660 5.781 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C(C)(C)C)[C@@H](C)C(=O)NC1CCCCC1 224702713 VRLHVOCNOZBRQY-QFIPXVFZSA-N 464.650 5.538 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224767970 SXNQDTVUJMOCHA-HHHXNRCGSA-N 474.670 5.560 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)c(OC)c1 224818117 BLGCOOLWKRQNHG-DQEYMECFSA-N 489.622 6.020 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)ccc1F 224892084 BIGKQVDCCHLBJG-ZEQRLZLVSA-N 485.613 6.107 0 40 JKAB COc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224956809 YFTMXKXZABNXJD-LJQANCHMSA-N 489.081 5.697 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225003351 GVHSCOCZIQECPJ-SFHVURJKSA-N 461.433 5.445 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225126954 BKDWUCYFFIPDJN-IBGZPJMESA-N 459.055 5.607 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 225151580 YSJLACNAJHRLGM-RUZDIDTESA-N 487.109 6.220 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(C)c1 225275458 KWTAJHLIVPUKAO-XMMPIXPASA-N 475.460 6.101 0 40 JKAB Fc1cc(Br)ccc1NC(=S)NCCSCc1ccc(Cl)c(Cl)c1 225345748 BEJUNRPKBVZDRU-UHFFFAOYSA-N 468.244 6.115 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)cc1C 225513036 UHIFMUWGFMEBFD-SVBPBHIXSA-N 481.625 5.100 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)c1 225534825 RGNRUAQLJIWXLX-UHFFFAOYSA-N 452.551 5.376 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCCC2)cc1)C1(c2ccccc2F)CCCCC1 225545747 YXSVVEWEURYGOD-UHFFFAOYSA-N 452.614 6.311 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225613417 IBSCASZLEZQVOX-DEOSSOPVSA-N 485.411 5.067 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 225643098 MVROPGNREHBMFW-IIBYNOLFSA-N 451.007 5.293 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 225668964 XBKCUWKLQMBJSG-VGSWGCGISA-N 481.489 6.116 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 225721329 KQEVGXNITLNLOF-YWZLYKJASA-N 469.384 5.233 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(OCc2ccccc2Cl)c1 225776873 HBUNINVOIPPUQG-UHFFFAOYSA-N 485.005 5.346 0 40 JKAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1)c1ccccc1 225789628 XZUGEQPRRIWFQH-FQEVSTJZSA-N 473.019 5.194 0 40 JKAB Cc1cc(N2CCCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225988839 VKYSDADSIPREOJ-UHFFFAOYSA-N 458.075 5.617 0 40 JKAB CC(C)Oc1ccc([C@@H]2CN(Cc3ccccc3)[C@H]3CCN(C(=O)c4cccs4)C[C@H]32)cc1 257243256 IGCBOSMAWQWBIR-GSDHBNRESA-N 460.643 5.666 0 40 JKAB O=C(c1ccc(Cc2ccc(F)cc2)nc1)N1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257287801 PROBJBFKTKIFDK-VWLOTQADSA-N 459.496 5.507 0 40 JKAB CC(C)(C)c1ccc(CN(Cc2ccccc2)C(=O)COc2c(Cl)cccc2C(=O)O)cc1 257339166 ZALXQHNWWFCOEN-UHFFFAOYSA-N 465.977 5.944 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)n2)cc1OC 408571447 BKUPJBYFEINBAE-JLHYYAGUSA-N 491.594 5.614 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2cccc(Cl)c2)cc1 408574184 CUODROZKEAFHQX-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)cc1Cl 408592824 OUCCCRZPIXZMIF-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB COc1cc(C(=O)Nc2c(C)cccc2C)cc(I)c1OCc1ccccc1 408622431 QCWSKDQRVFJRDH-UHFFFAOYSA-N 487.337 5.748 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1Sc1ccccc1 408625705 UBAJUWAZFBMBQG-UHFFFAOYSA-N 496.654 5.420 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 408671880 LUXCVEVUVRTJNX-UHFFFAOYSA-N 479.241 6.065 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Cl)cc2)nc1-c1ccc(Br)cc1 408695657 RVMBITWBBKZLBT-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(C)c3)n2)cc1 408695676 SAUAAYROCUVIMS-UHFFFAOYSA-N 491.389 5.965 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(C)cc2)cc1 408696103 WDRTXMFOJFIWGU-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2cccc(C)c2C)n1 408696595 CLZKWSGYUUQTRZ-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1 408699452 WXKVHARCKMFEHL-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)[C@@]4(C)C[C@H]5C=C[C@H]4C5)cc3)s2)cc1 408710445 CJHIRIKEEDZAOB-LCAJTWGOSA-N 460.559 5.007 0 40 JKAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)c(Br)cc1OC 408780066 RFKRVVNUBRKQNA-XQJRBFNUSA-N 463.397 5.018 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2)N([C@@H]2CCCC[C@@H]2C)C1=O 408804145 WJBLJPFEGVFKGH-OUDZGHPKSA-N 485.673 7.683 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc(C3CCCCC3)cc2)c2ccccc2)cc1 408976455 AVKSJVBWGHLJQU-MHZLTWQESA-N 476.642 6.091 0 40 JKAB Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1C 409008859 NFZFSNGGDCBDOQ-UHFFFAOYSA-N 491.440 5.482 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1Cc1ccccc1F 409070641 DGKADMUMXSMVPV-JVWAILMASA-N 475.523 6.075 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1ccc2ccccc2c1 409093903 BMZNQNJPVXMMSF-ZVHZXABRSA-N 491.565 5.415 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1 409104993 LTRCJCOLTRBMAV-UHFFFAOYSA-N 479.005 5.641 0 40 JKAB CCCc1sc2nc(SCC(=O)c3ccccc3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409110153 SQBIGYPUPJIMQB-UHFFFAOYSA-N 462.640 6.246 0 40 JKAB Cc1ccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1C 409111225 AYRDAQFILJXMPX-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB CCc1ccc(NCc2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)cc1 409112852 CILSZJLMKYVRSA-UHFFFAOYSA-N 476.414 7.364 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Cl)c1OCc1cccc2ccccc12 409143964 OTLYBWWKXXAHPN-HZHRSRAPSA-N 498.000 6.154 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O 409164237 FHSYTTARDKDHTF-HZHRSRAPSA-N 472.566 5.557 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCc1ccccc1 409164494 JICGYSPLJIHWIS-BUVRLJJBSA-N 488.565 5.258 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409263039 KAKKBUGJMGJCQB-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cccc(OC(F)F)c1)c1cn(CCC(C)C)c3cccc(c13)N2 524732998 KAPYVYFYYSQTLH-QHCPKHFHSA-N 479.527 5.489 0 40 JKAB CSCC[C@@H](NC(=O)C[C@H](c1ccc(Cl)cc1)n1cccc1)c1nc2ccccc2[nH]1 575443120 HVFDFJKAJAMGAW-FGZHOGPDSA-N 453.011 5.608 0 40 JKAB CN1CCCCN(C(=O)c2ccc(C(C)(C)C)cc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643560840 CXHFUQVQKICHIG-HHHXNRCGSA-N 498.667 5.982 0 40 JKAB CC(C)Cc1cc(C(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)N(C)C3)CC2)on1 643563595 DTNXOAURZXUPFY-UHFFFAOYSA-N 495.664 5.140 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2cccc(F)c2)cc1 921816 BMPGCYKFKAPXQY-SANMLTNESA-N 474.580 5.576 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3cc(C)c(Cl)cc3[nH]c2=O)cc1 931561 SXWPJMMOFCGVSV-UHFFFAOYSA-N 467.978 5.491 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(F)c4)o3)C2=O)cc1 1008390 GJPOFJUXLNAZMN-BKUYFWCQSA-N 466.490 5.159 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCC(C)CC1 1340456 WWSKBLSONMNHEJ-UHFFFAOYSA-N 478.662 5.150 0 40 JKAB O=C(C[C@H]1C(=O)N(C2CC2)C(=S)N1CCc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1 1441797 LWMPURZOGPYUSJ-IBGZPJMESA-N 496.847 5.178 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](Nc2cccc(C(F)(F)F)c2)c2cccnc2)c1C 1448792 FMIJPLLBYPDEPP-OAQYLSRUSA-N 471.504 6.826 0 40 JKAB Cc1ccc(S(=O)(=O)N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)c2c(C)cccc2C)cc1 1471057 CSLVEAJQHJMEKF-DEOSSOPVSA-N 498.648 5.976 0 40 JKAB C[C@H]1CCCC2=C1[C@H](c1ccc(Cl)cc1)n1c(s/c(=C\c3ccc(Cl)cc3)c1=O)=N2 1652440 GABSYHKVFPHDHM-HOWXPDHJSA-N 455.410 5.342 0 40 JKAB O=c1c2c(-c3ccc(Br)cc3)csc2ncn1Cc1ccc(Br)cc1 1778514 SIYXJANPYFXBRB-UHFFFAOYSA-N 476.193 5.698 0 40 JKAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c1 1864741 VMFUERXOUQPPQZ-UHFFFAOYSA-N 451.514 5.220 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1cccc2ccccc12 2094098 CRYASQZGJIWPKV-UHFFFAOYSA-N 496.006 8.485 0 40 JKAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1ccc(Br)cc1Cl 2094179 BLWPLRCXKQWRHP-UHFFFAOYSA-N 484.733 5.893 0 40 JKAB biogenic CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C 2131033 IQWDZXKZGAIZNS-GHENGAGESA-N 483.737 6.578 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 2207013 KCEQTRNXSFUHAT-XMMPIXPASA-N 482.561 6.168 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 2339437 BUFOXHMNORNYET-QFIPXVFZSA-N 472.497 5.690 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(C)cc2)cc1 2412339 DAAZBMHXWJNHJW-AREMUKBSSA-N 453.538 5.515 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)cc1 2414536 SBJSKCSRMSVKBQ-HSZRJFAPSA-N 463.892 5.382 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)c(C)c1 2594685 NIYJZTVBIFUERR-UHFFFAOYSA-N 455.739 6.780 0 40 JKAB Cc1sc2nc(CSc3nnc(-c4ccncc4)n3-c3cccc(Cl)c3C)[nH]c(=O)c2c1C 2617396 RRNMJJUHWMCZAZ-UHFFFAOYSA-N 495.033 5.498 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(Oc3nc(C)nc4sc5c(c34)CCCC5)cc2)cc1 2636837 GDAAXQTYGGVMAR-UHFFFAOYSA-N 481.599 5.480 0 40 JKAB Cc1cccc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)c1 2722277 RHXIRBUEWPLZLQ-UHFFFAOYSA-N 452.963 5.064 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)c(Cl)c4)cc3N2)cc1 3011531 SKMPMXALFJUSFZ-IEBWSBKVSA-N 464.875 5.766 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 3194151 CDGQIZIZWCBRMJ-GFCCVEGCSA-N 481.323 5.052 0 40 JKAB C[C@H](Sc1nnc(SCc2ccc(Cl)cc2)s1)C(=O)Nc1cccc(Cl)c1 3299677 JCSAWOVVVLQKHC-NSHDSACASA-N 456.445 6.257 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnnn1-c1cc(C)ccc1C)c1ccccc1 3322224 OIYWCZFCDRRTIE-HSZRJFAPSA-N 459.575 5.068 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N(C)c1ccccc1 3341429 BQUCJYHWGPPQNX-GOSISDBHSA-N 462.550 5.129 0 40 JKAB Cc1cc(C)c(NC(=O)CCCSc2nnc(-c3cccs3)n2-c2ccccc2)c(C)c1 3353302 WDNZWJAEPIGNKD-UHFFFAOYSA-N 462.644 6.432 0 40 JKAB O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)N(C1CCCCC1)C1CCCCC1 3372990 APRZZLAVGZVNQB-UHFFFAOYSA-N 465.685 6.388 0 40 JKAB CC[C@@](C)(C(=O)Nc1c(C)cccc1C)N(C)C(=O)c1cc(-c2ccccc2)nc2ccccc12 3770958 CCPJUTVYYPQGKG-PMERELPUSA-N 465.597 6.398 0 40 JKAB O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cc(Br)c(Br)cc21 3886584 VOKQJLATDGDTGW-UHFFFAOYSA-N 490.103 5.191 0 40 JKAB CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2C[C@H](C)C[C@@H](C)C2)[C@H]1c1ccccc1 5941491 KOIUJMIYGWCUPH-QZTZHPFYSA-N 478.687 5.719 0 40 JKAB O=S(=O)(N[C@H]1CCCC[C@@H]1Sc1nc2ccccc2n1-c1ccccc1)c1ccc(Cl)cc1 6135138 CWWJXURXCHTOOA-UPVQGACJSA-N 498.073 6.061 0 40 JKAB CN(C)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 6135994 QIDDVIIQYDDLQP-DQEYMECFSA-N 490.394 5.864 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 6197828 PHXXNLOZVSOKOS-FQEVSTJZSA-N 455.627 5.728 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1 8441585 MSRKIRZTMABNAD-UHFFFAOYSA-N 485.374 7.600 0 40 JKAB CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccccc12 8450543 DQINTUMABDETLO-IWIPYMOSSA-N 457.986 5.947 0 40 JKAB Cc1ccc([C@@]2(O)c3cccc(Cl)c3[C@@](O)(c3ccc(C)s3)c3cccc(Cl)c32)s1 8453489 DMUBOAWDSGCLJE-ZEQRLZLVSA-N 473.446 6.615 0 40 JKAB CCC[C@@H](C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)N[C@H](C)CCC)cc2)cc1 8691161 KWHKYHFQYLFXIC-WOJBJXKFSA-N 472.651 5.205 0 40 JKAB C[C@@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)N[C@H](C)c1ccc(F)cc1 8705440 LUPJSFBYCRJDKC-VXGBXAGGSA-N 461.971 6.102 0 40 JKAB COc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)C[C@@]3(O)C(F)(F)F)n2)cc1 8711525 VEGSVOJSDNGZFF-LJQANCHMSA-N 498.324 5.447 0 40 JKAB COc1ccc(-c2csc(N3N=C(/C=C/c4ccccc4O)C[C@@]3(O)C(F)(F)F)n2)cc1 8753973 GQSJJJRUCAJTKI-VHTFYLNKSA-N 461.465 5.055 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1F)c1ccccc1F 8810681 KATYJKZNYDCBLW-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB COc1ccc(OCc2c(C(=O)Nc3ncc(Cc4ccc(C)cc4)s3)oc3ccccc23)cc1 8818944 UYENMDOSAATXJT-UHFFFAOYSA-N 484.577 6.628 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(-c3nc4ccc(C)cc4o3)c2)c(F)c1F 8835306 FQJDYNIQIUJRHZ-UHFFFAOYSA-N 489.450 5.495 0 40 JKAB c1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3Cc3ccc4c(c3)OCO4)n2)cc1 8849720 XSRAZMPFGCICCO-UHFFFAOYSA-N 469.526 5.064 0 40 JKAB CC(C)(C)c1cc(CCC(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)cc(C(C)(C)C)c1O 8855604 PWZADENFXLVUKR-NRFANRHFSA-N 480.697 5.644 0 40 JKAB FC(F)Oc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)cc1 9066167 PYWPURGZRZDZIM-IJWOKDSUSA-N 460.524 6.886 0 40 JKAB COc1ccccc1[C@@]1(CCN(Cc2ccccc2F)C(=O)c2ccco2)CCO[C@H](C(C)C)C1 9167089 NRDWLAYVYLYNCG-YTMVLYRLSA-N 479.592 6.233 0 40 JKAB biogenic O=C(CSCc1cccc2ccccc12)Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O 9225135 NXOHHKCYRUSNKH-UHFFFAOYSA-N 452.535 5.512 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 9237968 MRZRUISVNYGDAP-RTWAWAEBSA-N 495.967 5.144 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C(C)C)cc2)N2NC=NC2=N3)c(OC)c1 9345198 JJGBWEFTVBXQRK-WUFINQPMSA-N 480.568 5.631 0 40 JKAB O=C(Cn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@@H]1CS2)Nc1cc(Cl)ccc1Cl 9346033 IGAPDPNDRNAMHU-ZMZPIMSZSA-N 479.410 5.102 0 40 JKAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2c(F)cccc2Cl)cc1 9391294 VQVSBYCZKSZGFW-JOCHJYFZSA-N 485.939 5.324 0 40 JKAB O=C(/C=C/c1ccccc1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 9425607 CJQWIBRTKLFZRF-PDTRGAAESA-N 454.520 6.801 0 40 JKAB CC(C)c1ccc(CN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9457168 JICSPHBNAMQPGQ-HFRIYAALSA-N 453.648 5.337 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(-c2cccs2)n1C1CC1)c1ccccc1 9548671 SURBWZXAHLZNOK-HXUWFJFHSA-N 450.564 5.953 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1ccc2c(c1)OCO2 9730485 ZOXXXTCQRZTKIH-UHFFFAOYSA-N 484.508 5.155 0 40 JKAB O=C(COC(=O)c1cc2c(s1)-c1ccccc1CC2)Nc1c(Cl)cccc1C(F)(F)F 9815018 AFVATTIQMBJELK-UHFFFAOYSA-N 465.880 5.981 0 40 JKAB Brc1cc2c(c(CSc3nnc4ccccn34)c1)O[C@H](c1ccccc1)OC2 9883454 FDCHTGIQUCKKMV-HXUWFJFHSA-N 454.349 5.392 0 40 JKAB COc1cccc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)c1OCc1ccc(Cl)cc1 9892663 JGUUEPRKVINMME-UHFFFAOYSA-N 482.964 5.075 0 40 JKAB Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2cccc(C(F)(F)F)c2)n1 9908176 ACNLHSCJZNVTQF-UHFFFAOYSA-N 460.506 6.590 0 40 JKAB C[C@@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)Nc1ccccc1-c1ccccc1 9956832 OCOWIFBYELIUQC-LJQANCHMSA-N 490.515 5.338 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(C)c(Cl)c4)cc3)nc2c1 10119706 LKVUMIXETVQKFX-UHFFFAOYSA-N 469.766 7.034 0 40 JKAB Cc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1NS(=O)(=O)c1ccccc1 10314606 SYBCTMKFIGQYLC-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 11666663 YZAWMMKIZCUHBP-NJDAHSKKSA-N 490.840 5.549 0 40 JKAB Cc1cc2oc(=O)c(CC(=O)NCc3ccc(Cl)cc3)c(C)c2c2occ(C(C)(C)C)c12 11867441 IMLZZNJXPQGOBJ-UHFFFAOYSA-N 451.950 5.966 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1nn(-c2cccc(Cl)c2)ccc1=O 11913717 DQFBJPNMYGUNQF-UHFFFAOYSA-N 493.972 5.352 0 40 JKAB COC(=O)C1=CN(C23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1 12417472 WNSCWOJLTZTVGZ-UHFFFAOYSA-N 476.400 5.475 0 40 JKAB COc1ccc(Cl)cc1N(C(=O)Cc1ccsc1)[C@H](C(=O)NC1CCCCC1)c1ccccc1 12483565 NVNYITYTGPNRPS-SANMLTNESA-N 497.060 6.176 0 40 JKAB CCCCc1nc2cc(NC(=O)c3ccccc3Cl)c(C)nc2n1Cc1cccc(OC)c1 12484908 IEDUFYZXVCLNOY-UHFFFAOYSA-N 462.981 6.045 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3ccc(F)cc3Cl)n2Cc2ccco2)cc1 12566594 QJAJOQQCIMSCJU-UHFFFAOYSA-N 455.986 6.969 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(Br)cc2)cc(-c2nc3ccccc3s2)c1O 12843212 NYRDAWFSSZRSGL-UHFFFAOYSA-N 498.427 5.867 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)cc1 13026775 PRLOSAJJDYEYPG-AREMUKBSSA-N 474.557 5.013 0 40 JKAB COc1cccc(-c2nc(COC(=O)CNC(=O)c3sc4ccccc4c3Cl)cs2)c1 13057764 VNUMTOJFSRSMHW-UHFFFAOYSA-N 472.975 5.160 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc(Cc2ccc3c(c2)OCO3)c1C 13149199 FKHQVHZQMJWQMQ-UHFFFAOYSA-N 491.487 5.824 0 40 JKAB O=C1C[C@H](c2ccc(Br)cc2)N[C@H](c2ccc(Br)cc2)[C@@H]1c1ccccc1 13152595 GWXVHIWWZSJFAP-YMPZKCBVSA-N 485.219 6.340 0 40 JKAB aggregator COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccc(Cl)cc1 13513604 QAOMWNBMQLBBHH-CIAFOILYSA-N 483.376 5.351 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 13648491 QHVPISNIWNSWCS-HXUWFJFHSA-N 482.621 5.504 0 40 JKAB CCc1cccc(CC)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13682721 CZFWFGVPSZGRJU-GOSISDBHSA-N 483.461 5.299 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1OC 13770906 KLSHRBFCAYRKKV-IDISGSTGSA-N 460.530 5.353 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 14154621 NWPYGRICKCAMIR-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(CC)ccc4o3)ccc2Cl)cc1 14269866 CEEMGOJHMDEITO-UHFFFAOYSA-N 463.990 6.400 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1nc2c(C)ccc(C)c2s1 14272452 DDSOCKZPKANPLP-UHFFFAOYSA-N 470.186 5.699 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 14273577 MZKRVEUZPZTVPG-ONNFQVAWSA-N 470.356 5.201 0 40 JKAB COc1cc2sc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)nc2cc1Cl 14278130 DVMYDNGCZDKKRR-HWKANZROSA-N 479.772 7.177 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 14279164 HYZCAUFOAGSUJU-UHFFFAOYSA-N 476.020 5.852 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Sc1ccc(Cl)c(C(F)(F)F)c1 15127073 JTFZTQBPRLARTD-LBPRGKRZSA-N 480.961 5.037 0 40 JKAB COc1ccc(C)cc1-c1csc(NC(=O)Cc2sc(C)nc2-c2ccc(F)cc2)n1 15637540 HKNBOSFGHSRWCV-UHFFFAOYSA-N 453.564 5.879 0 40 JKAB CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)c1 15659582 LRTZCLWIYGGFAP-JZTSUELASA-N 475.544 5.287 0 40 JKAB CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)CC3CCCCC3)co2)s1 16047861 NVMMVUYYGMXVPT-UHFFFAOYSA-N 479.624 5.034 0 40 JKAB Cc1c(C(=O)O)sc2nc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)[nH]c(=O)c12 16091329 AYOYBRUWSRBVPP-SAPNQHFASA-N 479.561 6.631 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(-c4nc5ccccc5s4)ccc3C)o2)cc1Cl 16347301 ASOLFUIQOSOQIQ-WYMLVPIESA-N 485.008 8.145 0 40 JKAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1 16753856 RKXOOSDAMFXFRA-UHFFFAOYSA-N 487.006 5.151 0 40 JKAB CC(=O)c1c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(=S)n(-c2ccccc2)c1C 19720164 IVIODAUVINCUDG-UHFFFAOYSA-N 494.664 6.024 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 20040705 NISIFZQXBWKLDJ-SFHVURJKSA-N 456.995 5.106 0 40 JKAB COc1c(Cl)cc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4)ccc3o2)cc1Cl 20102520 KUDNOKPGZIAMLB-UHFFFAOYSA-N 472.353 5.937 0 40 JKAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 20111620 UZHUWEDMZJADMK-HXUWFJFHSA-N 457.614 6.919 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20457032 YDNGDFCPLYWQCH-UHFFFAOYSA-N 480.655 5.465 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)c2C(N)=O)C1 20467877 SPUGKYSIQHKBEX-CYBMUJFWSA-N 483.461 6.103 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3SCc3ccccc3)c2)cc1 20493868 XPEOMHXQTAMSOI-UHFFFAOYSA-N 494.660 7.781 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCC(Cc2ccccc2)CC1 20716568 TVXQRGKGYWCOIQ-MUUNZHRXSA-N 454.570 5.827 0 40 JKAB COc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1F 20883231 BOTYWAMIQNFFHR-HNNXBMFYSA-N 482.968 5.855 0 40 JKAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)NCc3ccccc3Cl)c2=O)cc1 20940332 GYRBSBWMKVMEHW-UHFFFAOYSA-N 490.003 5.154 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(C3CCCCC3)cc2)CC1 21578272 PCGPGKVMYCTRTK-UHFFFAOYSA-N 498.067 5.854 0 40 JKAB CCOc1ccc(CCNC(=O)c2cccnc2Nc2ccccc2Br)cc1OCC 22072030 VOWBQFFIGHNDFT-UHFFFAOYSA-N 484.394 5.358 0 40 JKAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2CC)c1 23913090 DUMILEJTTLNHOC-UHFFFAOYSA-N 479.389 5.179 0 40 JKAB Cc1ccc(-c2nc(SCc3nc4sc5c(c4c(=O)[nH]3)CCC5)[nH]c2-c2ccc(C)cc2)cc1 25423916 ZNWTWCSATGTIIQ-UHFFFAOYSA-N 484.650 6.440 0 40 JKAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCC(c2nc3ccccc3s2)CC1 26480140 UAJANAQALGHYSA-ZDUSSCGKSA-N 467.944 6.175 0 40 JKAB CC(C)c1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCCCC2)cc1 28293051 XMANRUSWBXDBRO-JOCHJYFZSA-N 452.982 5.527 0 40 JKAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(C)cc1 30757568 RTTJGTNTETYAOV-NBGIEHNGSA-N 466.603 5.209 0 40 JKAB CC(C)Oc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)c3ccccc23)cc1 32099408 XZZSOOPDBWLJAU-UHFFFAOYSA-N 473.392 5.282 0 40 JKAB O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cccc2ccccc12 32116641 UEXSNACAUWXXFM-UHFFFAOYSA-N 480.181 5.197 0 40 JKAB CCOc1ccc(NC(=O)c2c(-c3ccc(Br)cc3)nnn2CSCC)cc1 32611866 OHWCYRPVMHNOQP-UHFFFAOYSA-N 461.385 5.069 0 40 JKAB O=C(NC[C@H](c1ccc(Cl)cc1)N1CCCC1)c1cc(-c2ccc(Br)cc2)on1 32622345 WXXJHIHBENPRMY-HXUWFJFHSA-N 474.786 5.324 0 40 JKAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Cl)cc3)N(c3cc(C(F)(F)F)ccc3Cl)[C@@H]2C1 32639676 ATTHZVOVBYUFEF-NVXWUHKLSA-N 495.375 5.287 0 40 JKAB Cc1ccc2nc(CNc3ccc(NC(=O)c4ccc(F)cc4)cc3C(F)(F)F)cc(=O)n2c1 32932759 FTPJTWORHZBSKI-UHFFFAOYSA-N 470.426 5.025 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(-c4nc5ccccc5s4)c3C)o2)cc1C 33654213 ZRXFVFBQQJEZEZ-UHFFFAOYSA-N 497.645 7.275 0 40 JKAB CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N=C2O)cc1Cl 33708667 WRTZBOSXACPQKM-DEDYPNTBSA-N 470.019 6.701 0 40 JKAB CN1CCN(c2ccccc2NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 35362299 RLLKUTIGBHPPPS-UHFFFAOYSA-N 479.458 5.087 0 40 JKAB CN1C(=O)[C@]2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)c2cc(Cl)ccc21 36367235 BADWOAOLXORSSS-JOCHJYFZSA-N 473.337 5.025 0 40 JKAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)CCCc2cccs2)CC1 40122788 DZZCURHLFJQULG-MRXNPFEDSA-N 478.540 5.045 0 40 JKAB Cc1csc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)n2-c2ccccc2C)n1 44086922 LHGCJRKFENWCNK-UHFFFAOYSA-N 499.459 6.106 0 40 JKAB Cc1ccc(CN(C)C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 44902793 AGMXRUYQBANVTR-SANMLTNESA-N 465.018 5.695 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccccc1 44905002 LSJCVJZUPCLWBE-VWLOTQADSA-N 485.049 5.823 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2c(C)oc3ccc(OC)cc23)cc1 46086845 OXVUJVPLMCPXLV-UHFFFAOYSA-N 469.493 6.378 0 40 JKAB O=C(Nc1ccc(Cn2cnc(C(=O)NCc3ccc(Cl)cc3)c2)cc1)c1ccc(Cl)cc1 49422275 RTKSSOMJVMALNJ-UHFFFAOYSA-N 479.367 5.421 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nc3ccsc3c2=O)c1 57488255 RCLOXVCZERNDKN-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB Cc1sc2nc(CSc3ccc(Cl)cc3)nc(N3CCC4(CC3)CC(=O)N4)c2c1C 58007211 KIOLVFGSBKGIQW-UHFFFAOYSA-N 459.040 5.113 0 40 JKAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=N1 58872239 HYVKQSFGDUMEHM-KDSDTBODSA-N 488.653 5.010 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCc4c(Cl)cccc4Cl)sc3c2)c1 59461283 VZPUOVJMTLBMHQ-UHFFFAOYSA-N 459.423 7.456 0 40 JKAB O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3cc(Cl)ccc3Cl)sc2c1 59488150 NEHDXQNOJPYYJY-UHFFFAOYSA-N 471.390 6.696 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2N(C(=O)OC(C)(C)C)C2CCC2)cc1 72215541 CICLYRMCLZADOA-QHCPKHFHSA-N 485.650 5.600 0 40 JKAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)C[C@H]3CCCc4ccccc43)cc2Cl)c1 78666072 NSWFJYOBYUUIRX-GOSISDBHSA-N 497.016 5.445 0 40 JKAB CC1CCN(c2ccc(NC(=O)CCCCC(=O)Nc3ccc(N4CCC(C)CC4)cc3)cc2)CC1 80340311 XJVNPWXJOZIBBL-UHFFFAOYSA-N 490.692 6.297 0 40 JKAB O=C(NC1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1)c1cccc(OC(F)(F)F)c1 98212890 WWYNFRSGHMPWDV-UHFFFAOYSA-N 464.875 5.028 0 40 JKAB COc1ccc(Cn2c(SCc3ccccc3C)nc3cc(OC)c(OC)cc3c2=N)cc1 100330758 WBZYJUTYGQVPOY-UHFFFAOYSA-N 461.587 5.191 0 40 JKAB aggregator Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 100444712 DFYREVUVWUTNKF-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(C(F)(F)F)cc3)[C@H]2C(=O)N1Cc1ccccc1 100662929 GHNHHSUJFYEXIG-FSSWDIPSSA-N 486.877 5.406 0 40 JKAB COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3N=C3CC(C)(C)CC(O)=C32)c(OC)c1 104162405 FEHDGXOQOFDTJE-MUUNZHRXSA-N 482.580 6.806 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1OCC(C)C 106718940 FJPQQDZQJSQOIU-MYYYXRDXSA-N 461.583 6.510 0 40 JKAB C[C@@H](NC(=O)c1cccc(Cl)c1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 107784735 SRLFEQMAGVTXIB-HXOBKFHXSA-N 458.002 5.222 0 40 JKAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)Nc1cc(C(F)(F)F)ccc1Cl 113627580 OUVKKTXALZKEIQ-CALCHBBNSA-N 494.922 5.545 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 222400498 BNCJZQIJNQWAKH-MUUNZHRXSA-N 456.630 5.849 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 222651990 SZIDDSLOASSZKA-QFIPXVFZSA-N 465.034 5.683 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 222672213 DNDBEPYCWBAYHR-AREMUKBSSA-N 481.011 5.434 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1 222999106 IWSKOWNALSQENZ-IBGZPJMESA-N 491.495 5.324 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 223487250 MNMODCLXTAENMH-MHZLTWQESA-N 476.592 5.104 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Br)c2)cc1 223868650 GLXHITZBEBKMBA-XZOQPEGZSA-N 491.414 5.518 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 223934006 AYQVOSFXMYZGET-QHCPKHFHSA-N 493.475 6.021 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccc(Cl)cc1 223934971 IWCHSLWVJFDSOA-INIZCTEOSA-N 497.886 5.528 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1C 224275725 FBAUJNUIMUAPFI-LOSJGSFVSA-N 492.570 6.685 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 224404511 ZYHKARXMZNMNAK-XMMPIXPASA-N 491.072 6.218 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224522295 OUYFSFSMGLEGRA-FTJBHMTQSA-N 469.614 5.129 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 224567162 AHZMKBDXTCUKRL-QHCPKHFHSA-N 475.054 5.307 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 224620291 HAHCHFPEFCXWTM-QGZVFWFLSA-N 491.440 5.629 0 40 JKAB CCOc1ccc(C(=O)Nc2c(CC)cccc2CC)cc1COc1ccc2ccccc2c1 224646220 NRWOFQGKOJMIED-UHFFFAOYSA-N 453.582 7.195 0 40 JKAB CCCCOCc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OCC 224732984 FNQSPVQVRIWFCB-UHFFFAOYSA-N 464.528 5.383 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224760597 WOEMNIRRLBYWPQ-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 224872708 RWLZJYHPIWWLPW-RUZDIDTESA-N 499.438 5.537 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 224876220 CYSGZXNOPVXKHN-OAQYLSRUSA-N 469.384 5.091 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2)o1 224880765 COLOZKIDERJHGH-GOTSBHOMSA-N 465.937 6.017 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 224902287 MIDDCUPISIIUAM-INIZCTEOSA-N 481.395 5.378 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 224910858 UEJNKKXVAXIBCI-UHFFFAOYSA-N 484.021 5.083 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 225148929 BHLPAOYSRIDEDH-KRWDZBQOSA-N 463.405 5.238 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 225182978 XIFPWASDPDDYQK-VWLOTQADSA-N 455.042 5.756 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 225186646 JJVZSSMPWDGINF-QHCPKHFHSA-N 477.432 5.629 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225216878 JQNSFSXRUHKBHW-FQEVSTJZSA-N 485.466 5.556 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 225285665 NYZXDZLPGJXBAJ-IAGOWNOFSA-N 497.488 5.567 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1F 225340423 VTBKDZMRYVMPDS-AREMUKBSSA-N 476.592 5.069 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c(C)c1 225359544 YVRRWUGDKAQVGV-UHFFFAOYSA-N 494.613 5.007 0 40 JKAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225450867 XBYSAPNJBHWBCK-QFIPXVFZSA-N 481.489 5.603 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 225481932 LVJOZNMEEPVUAJ-JXFKEZNVSA-N 495.845 5.203 0 40 JKAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1cc(C(F)(F)F)ccc1Cl 225728663 FQUGQEXNVXUDEM-UHFFFAOYSA-N 459.649 5.075 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)N[C@H](C)CC)cc1 225742209 TVPLDPWPYXILQN-UZUQRXQVSA-N 479.448 5.657 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 225745676 XXPOIMOBEXBDAS-AREMUKBSSA-N 463.021 5.295 0 40 JKAB Cc1ccc([C@H](NC(=S)Nc2ccc(CSc3ccccc3)cc2)c2ccccc2)c(C)c1 225768106 OXXPHZQAUQOPFH-MUUNZHRXSA-N 468.691 7.672 0 40 JKAB CC(C)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225800367 NEQLFOQYZJODTD-UHFFFAOYSA-N 473.019 5.689 0 40 JKAB C[C@@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225919486 QAGDNNXMBUJTQT-OAHLLOKOSA-N 475.540 5.478 0 40 JKAB CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 245377359 JZFSMVXQUWRSIW-DPJNYECVSA-N 456.711 7.234 0 40 JKAB biogenic,in-vitro Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)n1 257225919 FIKCEAXGIVPWJZ-UHFFFAOYSA-N 466.545 5.131 0 40 JKAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)c4ccccc4Cn4ccnc4C)C3)n2)c1 257232466 GKYZSFAENAWLQI-SANMLTNESA-N 464.613 5.554 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@H]21 257265472 LYUNUMYZHOBTKF-GXPCMXLGSA-N 457.611 5.993 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2C[C@H]3[C@@H](Oc4ccc(F)c(Cl)c4)CC[C@H]3C2)cn1 257287705 PRDWEWSCVOWRBX-YBVWCTEOSA-N 467.928 5.299 0 40 JKAB O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2F)C1)N1CCCCC1 257288724 PVIDHLQRPVMTDN-AREMUKBSSA-N 472.988 5.183 0 40 JKAB CC(C)CC(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1 257335081 YIPSSVPCZWVCEA-MHZLTWQESA-N 471.041 5.422 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1Cl 408545931 BWGMAMDBSQVINF-UHFFFAOYSA-N 479.385 5.672 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(Cl)cccc3Cl)cc2)cc1 408581198 UYHXRVDHOHVCMP-UHFFFAOYSA-N 465.358 5.079 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Br)cc1 408594067 DZXZWQGKJKFBDZ-UHFFFAOYSA-N 483.391 5.041 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(Cl)c(C(=O)O)c1 408600224 XDIPZMSYMKOITL-UHFFFAOYSA-N 476.945 5.288 0 40 JKAB CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1 408608783 SGIMVCNMFBAYIW-IBGZPJMESA-N 484.643 5.178 0 40 JKAB O=C(O)c1cccc(NCc2cc(Br)ccc2OCc2cccc3ccccc23)c1 408610883 OXIYHGOWAQLQMT-UHFFFAOYSA-N 462.343 6.492 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2c(C)cccc2Cl)cc1OC 408620139 KOTUMYXFXPMOFR-UHFFFAOYSA-N 459.711 5.303 0 40 JKAB CCCCc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408624389 TXXIDRODPXKGOM-UHFFFAOYSA-N 472.651 5.308 0 40 JKAB CCc1nnc(S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)O)o1 408631776 LHSCYQIMLGVLEK-GRSHGNNSSA-N 474.369 6.160 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(F)cc2)c(C)c1 408695562 RIENUPPDLFSUGE-UHFFFAOYSA-N 478.527 6.735 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2ccc(Br)cc2)c(C)c1 408698753 PDLJZHHLMWHTNY-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(Cl)cc2)cc1C 408699618 VGHLYSXBHBQIIZ-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CC1=CC(/C=C2\SC(=O)N(c3ccccc3)C2=O)=C(C)[C@@H]1c1ccc(OCc2ccccc2)cc1 408820376 XLATYLSLFJNAPJ-VBWNAURHSA-N 479.601 7.410 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(Cl)cc3)N2[C@@H]1c1cccc(Cl)c1Cl 408988633 IQBLFQLERPAYKO-HXUWFJFHSA-N 479.816 6.942 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C1=O 409008928 AJOZYRREQJUIET-YQCVNYCESA-N 496.426 7.016 0 40 JKAB CCc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 409028087 JUCKATYXPVESMP-UHFFFAOYSA-N 496.938 5.755 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2ccc(F)cc2)cc1 409060878 YVWSGOSPNJQDAN-UHFFFAOYSA-N 454.567 5.087 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4cc(Cl)ccc4C)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 409084759 QHLNJMZICWQYAA-YQHHHJOQSA-N 480.007 6.689 0 40 JKAB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1Cl 409091596 RRMXQGLNJSRZAI-NDENLUEZSA-N 475.372 5.806 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccccc2)cc1 409100722 WNQWTKOYOXVIOD-UHFFFAOYSA-N 482.531 6.246 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409130368 HMFXYKGVUINOHF-HYARGMPZSA-N 483.973 5.764 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 409177274 GLIDEDSFHVCECK-SSEXGKCCSA-N 460.621 7.658 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C1=O 409216033 HMRGJYVGVGNULL-BDQMVGTNSA-N 466.534 5.207 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2ccc(CC)cc2)c1 409377026 FFXZVSCUYLCPCL-XMMPIXPASA-N 477.586 5.034 0 40 JKAB C[C@@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCC(=O)O)Cc3cccc(F)c3)ccc2O1 585266441 BTTLLUNNNWNBAO-HHHXNRCGSA-N 499.941 5.672 0 40 JKAB Cc1c(F)cccc1NC(=O)COc1cccc([C@@H]2OC[C@@H](c3ccccc3Cl)C[C@H]2C(C)C)c1 585295335 VRYOKKZGTVZIDC-OYYXRSNLSA-N 496.022 7.322 0 40 JKAB Cc1ccccc1[C@H](N[S@](=O)C(C)(C)C)c1ccccc1P(C1CCCCC1)C1CCCCC1 1857795111 NEMNAEVOBUSZGC-ZBWWXOROSA-N 497.729 7.909 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3OC)C(=O)[C@H]12 870038 VVWYNQNQPZKURA-OREYSHIXSA-N 477.560 5.411 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2C)nc2ccccc2c1=O 905612 UJDDYIUUVXUFOO-UHFFFAOYSA-N 465.962 5.087 0 40 JKAB CCOC(=O)C(C)(C)Sc1nnc(COc2ccc(Br)cc2)n1Cc1ccccc1 916386 SNSXKBRGDABAAJ-UHFFFAOYSA-N 490.423 5.102 0 40 JKAB Cc1cc(-c2ccc(N3C(=O)c4ccccc4C3=O)c(C)c2)ccc1N1C(=O)c2ccccc2C1=O 1214587 RAMZKZGVSVWAFB-UHFFFAOYSA-N 472.500 5.572 0 40 JKAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 1222482 AGELHEGOYKDJGN-UHFFFAOYSA-N 490.625 5.161 0 40 JKAB COc1cc2cc(CN(C(=O)Nc3cccc(Cl)c3)C3CCCCC3)c(=O)[nH]c2cc1OC 1335675 RTQZLVHNTJGYNQ-UHFFFAOYSA-N 469.969 5.566 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1 1341582 JCXGJSOBIROKON-VWLOTQADSA-N 460.530 5.154 0 40 JKAB O=C(CN1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 1359109 TWRQDZXFFLQXGI-UHFFFAOYSA-N 471.310 5.707 0 40 JKAB Cc1cc(C)c2cc(CN(CCc3ccccc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 1371300 BMQYHHCRXKWWKG-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB Cc1cccc(Cn2cnc3c(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)c(C)c(C)cc32)c1 1388544 GBGCOUCASQTPCA-UHFFFAOYSA-N 474.413 6.117 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(Br)c2)sc2c1CC[C@H](C)C2 1783213 DITZFTSAYDNNBX-QWHCGFSZSA-N 466.397 5.218 0 40 JKAB CCc1cc(I)ccc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 1840543 UKUAQABQCBILAC-UHFFFAOYSA-N 479.170 5.287 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(C)cc4)c3)nc2c1 1858257 IOSXSDJXYFCKSA-INIZCTEOSA-N 478.017 7.097 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(Br)cc1 1866319 RAANVTCFJDOWAB-UHFFFAOYSA-N 472.330 5.195 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(C)cc4C)c3)nc2c1 1866393 NZXVLKCKYLJKCH-KRWDZBQOSA-N 462.977 7.296 0 40 JKAB CCOc1ccc(C(=O)Oc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1Br 2061961 NJIMATGKRQXYMX-UHFFFAOYSA-N 468.372 6.652 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc2c1CCCC2 2091993 CTLGWJHSIHJEMW-JOCHJYFZSA-N 451.613 6.276 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)ccc12 2093406 CMRHGOXVDDNVMR-SANMLTNESA-N 499.563 5.864 0 40 JKAB biogenic Cc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccc(Cl)cc3)C2=O)cc1 2106269 UXLAKCXXNKMLRQ-IGKIAQTJSA-N 469.972 5.015 0 40 JKAB biogenic O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cc(Br)c(O)c(Br)c1 2154370 KJVYZSXROZQSFY-UHFFFAOYSA-N 497.998 6.022 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)NCc3ccccc3Cl)c3nc4ccccc4nc32)cc1Cl 2251141 RBHGWFARNFOAPL-UHFFFAOYSA-N 492.366 5.401 0 40 JKAB Brc1ccc(CSc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1 2259075 VGCKOGHAJMHREL-UHFFFAOYSA-N 461.388 6.083 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccccc1Br 2340468 OYJQGFJHNZORON-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2422053 WZZQVAVKPQRPFH-UHFFFAOYSA-N 475.357 5.490 0 40 JKAB COc1cc(/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccccc1 2436853 LDWNWCCGYDTSNB-NUKVQWKISA-N 454.570 5.301 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccccc2F)cc1OC 2448992 NAISGWVMBKWXSA-RUZDIDTESA-N 473.500 5.046 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)nc1C 2704572 IZRUSWLZUPYFLB-FQEVSTJZSA-N 474.538 5.101 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)C1c2ccccc2Oc2ccccc21 2734461 GWSNJGQEXSZODC-UHFFFAOYSA-N 484.577 5.084 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1-2 2745094 UQIVATRPMPGIAH-FQEVSTJZSA-N 456.955 5.706 0 40 JKAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@H](C)N2C(=O)c1sc2cccc(OC(F)F)c2c1Cl 2791723 FHPXDCMYHSUZMW-VHSXEESVSA-N 461.868 5.906 0 40 JKAB CCOc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)cc1 3012020 UPKIYNZMASEJBB-PKOBYXMFSA-N 464.875 5.848 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 3104105 ZNWUHATZFFPEPT-IBGZPJMESA-N 469.921 5.418 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3C(C)C)c3ccccc3n2)cc1 3218265 WAHHBIQGOQGZHZ-UHFFFAOYSA-N 454.526 5.829 0 40 JKAB COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1)c1ccccc1 3282300 KNTDBWWPPPLCMD-RCCKNPSSSA-N 453.441 5.019 0 40 JKAB CCc1cccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1 3292147 QDLLKDPEECUKER-AREMUKBSSA-N 476.642 5.237 0 40 JKAB CCOc1ccccc1-n1c(SCc2cc(=O)oc3cc(OC)ccc23)nc2ccccc2c1=O 3317820 ZBRLBEXBFBCYLX-UHFFFAOYSA-N 486.549 5.192 0 40 JKAB O=C(COC(=O)c1sc2cc(Cl)ccc2c1Cl)Nc1ccc(Br)cc1F 3349685 HVCUFLIAKMVRPW-UHFFFAOYSA-N 477.138 5.905 0 40 JKAB COc1ccc(C(=O)OCC(=O)Nc2cc(-c3cc(C)c(C)cc3C)nn2-c2ccccc2)cc1OC 3401219 SHJPINVPIQFSFF-UHFFFAOYSA-N 499.567 5.277 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 4175762 IUKUFHLMGPNVIC-UGIARPQZSA-N 450.575 5.864 0 40 JKAB C[C@@H]1S[C@@H](c2ccc(Cl)cc2)N2C(=O)[C@@H](C)S[C@@H](c3ccc(Cl)cc3)N2C1=O 5663029 WOHIDDDPTUIVHH-YLYZPZNOSA-N 453.416 5.534 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1 5946265 QZKXZBQJUVMGON-UHFFFAOYSA-N 471.601 5.389 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=S)Nc1ccccc1 6089513 SJVZXNWANBDUOC-UHFFFAOYSA-N 461.406 6.163 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6147169 NFRLFMCWHJTPKP-UHFFFAOYSA-N 460.530 5.146 0 40 JKAB O=C1[C@@H](c2ccccc2)[C@]2(c3ccccc3)C[C@H](c3ccccc3Cl)Sc3ccccc3N12 8452114 AWZIGAYVRXOJKO-LSMIHOHGSA-N 468.021 7.603 0 40 JKAB Cc1cc(C)cc(OCCCn2c([C@@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)c1 8754929 UNNNRCIRKJADCA-OAQYLSRUSA-N 474.004 6.296 0 40 JKAB O=[S@@](CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1c(Cl)cccc1Cl 8762162 LAFBLWNTOGOTPQ-HHHXNRCGSA-N 460.209 6.344 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2Cl)CN1c1cccc(C(F)(F)F)c1 8828275 HWPLACGSFLZTPX-QGZVFWFLSA-N 499.920 6.308 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1cccc2c(Cl)cccc12 8833374 QCCBHRISNADEPH-UHFFFAOYSA-N 491.403 6.817 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)ccc3O)nc2c1 8835183 HZPPHEYGGOLOPM-UHFFFAOYSA-N 486.380 6.251 0 40 JKAB Cc1cc(NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1NC(=O)c1cc2ccccc2o1 8900941 KBAVSRBGNCBSML-UHFFFAOYSA-N 476.532 6.825 0 40 JKAB Cc1cc(O)c(-c2n[nH]c3c2[C@H](c2ccc(Cl)c(Cl)c2)N(Cc2cccnc2)C3=O)cc1Cl 9124274 ZLWHIPJSPSPVKJ-QHCPKHFHSA-N 499.785 6.191 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1 9210475 YSIHKVHFTAGTIS-DEOSSOPVSA-N 472.504 5.945 0 40 JKAB COc1cc(CNC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc(OC)c1OC 9223775 HXVVUNGXRLNSDY-UHFFFAOYSA-N 499.588 5.486 0 40 JKAB C[C@@H](c1ccccc1)N(C)C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1 9224234 DCHAININKZPSSH-IBGZPJMESA-N 476.577 5.297 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4ccc(Cl)c(C)c4)cc3n2)cc1 9226567 VKWRKXXGQOLLQH-UHFFFAOYSA-N 483.399 6.396 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)Cc1csc(-c2cccnc2)n1 9256707 OKFBSWSCVSJDOK-UHFFFAOYSA-N 499.017 5.149 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1cccc(Cl)c1 9281702 CHHFIRRUJDMPBX-HXUWFJFHSA-N 490.781 5.569 0 40 JKAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 9307942 HXYQOQWNORDOMZ-GFQWBHFJSA-N 482.967 5.211 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2cccc(OC)c2)cc1 9309364 YDQJTQOWQBISJP-UHFFFAOYSA-N 472.397 6.551 0 40 JKAB Cc1ccc(-c2c([C@H]3c4ccccc4C(=O)N3[C@H](C)c3ccccc3)c3ccccc3n2C)cc1 9355491 SFMUHDKPSOFDEJ-JPZYQRIQSA-N 456.589 7.460 0 40 JKAB O=S(=O)(Nc1ccc(Oc2ccc(Br)cc2)cc1)c1ccc(Br)cc1 9371576 TVPSBTPBWIYTRF-UHFFFAOYSA-N 483.181 5.805 0 40 JKAB COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Nc1ccccc1Cl 9539595 RQQHXIPLLAQAPY-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(-c4cccs4)n3C3CC3)cs2)cc1 9713186 PWNHMQRCOISFRR-UHFFFAOYSA-N 467.645 5.580 0 40 JKAB Cc1nnc(S[C@@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)n1C1CC1 9819657 AWGDGLMGAJHLSH-GOSISDBHSA-N 466.916 6.066 0 40 JKAB O=C(c1ccco1)n1nc(NCc2c(F)cccc2Cl)nc1NCc1c(F)cccc1Cl 9847147 HZVJYSRWVPRYQZ-UHFFFAOYSA-N 478.286 5.369 0 40 JKAB COCCCn1c(SCC(=O)N(Cc2ccccc2)C(C)(C)C)nc2cc(Cl)ccc2c1=O 11527959 MDFGZBAGZGQDJJ-UHFFFAOYSA-N 488.053 5.006 0 40 JKAB Cc1cccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(CC(C)C)CC(C)C)CC2=O)c1 12062124 KVIQJDDVMIYFQE-JOCHJYFZSA-N 460.622 5.006 0 40 JKAB Clc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@@H](c3ccccc3)C2)c(Cl)c1 12377014 VIISMLGPIHBIJQ-HSZRJFAPSA-N 450.394 7.473 0 40 JKAB COc1ccc(CN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccc(OC)c2)cc1 12479106 RTOOYNNHGVXJRA-SANMLTNESA-N 476.573 5.129 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 12526298 ZEMSVOLJEHOSRR-MRXNPFEDSA-N 491.440 6.489 0 40 JKAB COc1cc2c(cc1NS(=O)(=O)c1ccc(C34CC5CC(CC(C5)C3)C4)cc1)oc1ccccc12 12546638 VGKLCYTXYZPQEI-UHFFFAOYSA-N 487.621 6.863 0 40 JKAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1ncnc2scc(-c3ccccc3)c12 12549522 ZAAVILFUEWIGTI-UHFFFAOYSA-N 483.018 5.201 0 40 JKAB O=C([C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)c1ccccc1)N1CCCC1 12617991 BXFVDNSIVOGVPT-VWLOTQADSA-N 488.588 5.441 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(CSc2nnnn2C2CCCCC2)cs1 12800555 DLZGSHJGOYADMH-UHFFFAOYSA-N 482.557 5.631 0 40 JKAB O=C(NC1CC1)c1ccc(CN(Cc2ccco2)C(=O)C(c2ccccc2)c2ccccc2)cc1 12817425 DUZKBTZROOPPTC-UHFFFAOYSA-N 464.565 5.533 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccn1)N(C(=O)c1csnn1)c1ccccc1-c1ccccc1 12871246 FXDFVSKVPWZUIA-AREMUKBSSA-N 497.624 5.437 0 40 JKAB O=C(Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)cs1)C1=NN(c2ccccc2)C(=O)CC1 12924483 PPLVILSFSBMOPL-UHFFFAOYSA-N 495.564 5.184 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(C3CC3)n2Cc2ccccc2)cs1)c1ccccc1F 13110105 YSDUGHHNVOUJFG-UHFFFAOYSA-N 479.606 5.776 0 40 JKAB CCN(CC)CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nc2ccccc2c1=O 13137837 HNSJAQVUINCRCD-UHFFFAOYSA-N 464.660 5.463 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)c1ccccc1 13145573 NJUMVKYDBUPXGM-LJQANCHMSA-N 460.578 5.296 0 40 JKAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1Sc1ccc(Cl)cc1 13148899 OBOPXEPERGTGMK-UHFFFAOYSA-N 480.998 5.792 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 13150356 AEMGEJWZCSSRJC-UHFFFAOYSA-N 460.939 5.093 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500755 ARIQMKXNNKXGJX-VWLOTQADSA-N 472.637 5.164 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)S(=O)(=O)c1ccc(C)cc1 13585330 LTZNCRFALCIBIL-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB CCOc1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 13669082 AOUAYMUEYGJHAT-RUZDIDTESA-N 466.990 5.765 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 13674280 JWWTZHIFZBTHBP-FQEVSTJZSA-N 499.076 6.019 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)c3)nc2c1 14275566 OCUZPZBQEGRJNR-UHFFFAOYSA-N 477.589 6.905 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14277545 TZEZQQQHSRXWKD-UHFFFAOYSA-N 479.388 7.684 0 40 JKAB O=S(=O)(Cc1nc2ccccc2n1C[C@H](O)COc1ccc(-c2ccccc2)cc1)c1ccccc1 14289964 DKOXZDPWVWPWBA-DEOSSOPVSA-N 498.604 5.117 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1 14357820 CAFBYZJTHQIQLJ-UHFFFAOYSA-N 482.605 7.576 0 40 JKAB CCC[C@@H](CNC(=O)CSc1nc(C)nc2sc3c(c12)CCC3)c1ccc(Cl)cc1Cl 14357931 SGWQQAQMXOKVGH-AWEZNQCLSA-N 494.513 6.587 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)c3cc(Cl)ccc3OC)c2)c1C 14405385 RQBKPNRNDXGJSK-UHFFFAOYSA-N 454.958 5.467 0 40 JKAB Brc1cc2c(cc1[C@H]1Oc3ccccc3[C@H]3CC(c4cccs4)=NN31)OCO2 15016733 MPUBZHQSLQNURA-IIBYNOLFSA-N 455.333 5.482 0 40 JKAB O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1Cl 15501154 KCZZVDFHLSMJBX-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 15982081 CANZGWQNIVCHAD-UHFFFAOYSA-N 463.990 6.150 0 40 JKAB Cc1c(OC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)ccc2c(-c3ccccc3)cc(=O)oc12 16042489 FVRZWXFXWKWJIQ-XMMPIXPASA-N 499.563 5.810 0 40 JKAB biogenic Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)CCC(C)(C)Cl)ccc3Cl)nc2c1 16268722 DQMCZPYRMGBBGT-UHFFFAOYSA-N 464.418 6.376 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)c3)nc2c1 16611035 KBVLOGFSAUBLCJ-INIZCTEOSA-N 478.017 6.717 0 40 JKAB Fc1cccc(Cl)c1CSc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1 16757808 PUXCSUZRMFXNRJ-UHFFFAOYSA-N 480.395 7.826 0 40 JKAB COc1ccc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 19445977 MBDUXQUNTFFCDU-RUZDIDTESA-N 490.608 5.021 0 40 JKAB CSc1ccc([C@H](C)NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20012634 MLYRNMRBLGEMRF-NRFANRHFSA-N 482.671 5.094 0 40 JKAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(C)c(-c3ccccc3)s2)cc1 20337323 ATGLAISJGOTTTR-OAQYLSRUSA-N 468.644 5.929 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(F)cc3)C2)cc1 20490913 PRQBMWDCXLIRBN-BJKOFHAPSA-N 486.572 5.312 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(F)cc3)C2)cc1 20490915 PRQBMWDCXLIRBN-ZEQRLZLVSA-N 486.572 5.312 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)Nc1cccc(C(F)(F)F)c1 21042923 GIEFWLAGMPTZCH-UHFFFAOYSA-N 475.829 5.514 0 40 JKAB O=C(c1ccccc1OC[C@H]1Nc2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1)N1CCCC1 21085567 HKFJAOLLTIKMGF-DEOSSOPVSA-N 495.501 5.419 0 40 JKAB Cc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)cc1Cl 21352454 HZTAANQWXHVHIQ-AWEZNQCLSA-N 458.027 5.669 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 22277355 RCKLRAQJLRIVJG-UHFFFAOYSA-N 466.603 5.269 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccc(C)cc4)c(C)c3-c3ccc(C)cc3)n2)cc1 22532543 QPXVMOPLCRHFER-UHFFFAOYSA-N 451.595 7.264 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)COc2ccc(CC)cc2)cc1 22743657 LKKVAPALTLRBHA-UHFFFAOYSA-N 486.395 6.345 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc(Br)o2)cc1 22757552 OUSNMYWNGYQYGV-UHFFFAOYSA-N 497.172 6.373 0 40 JKAB Cc1ccccc1NC(=S)N[C@@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182406 FWTFCZVDZKIDBR-YADARESESA-N 468.667 5.434 0 40 JKAB Cc1ccc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(C)(C)C)c1 26781423 PJRZOOCZBHCZAT-HHHXNRCGSA-N 472.673 5.439 0 40 JKAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2Cl)cc1 27017515 XVADFXBKEWBQMC-JOPVOSQUSA-N 489.959 5.135 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)cc1 27662658 RUJIWODPLXTGQC-UHFFFAOYSA-N 469.472 6.348 0 40 JKAB Cc1ccc(Cn2cc(Br)c(NC(=O)Nc3ccccc3C(F)(F)F)n2)cc1 27917209 ZNFIDERHVFSOED-UHFFFAOYSA-N 453.262 5.665 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209079 JQVCZTVVZYYILC-UHFFFAOYSA-N 468.575 5.735 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2noc(-c3ccc(Cl)cc3)n2)sc2c1CCCC2 28527450 NKYRJQUGKSZRBG-UHFFFAOYSA-N 477.995 5.238 0 40 JKAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(C(C)C)cc1 32623153 HYZLFTLMDATWKA-XMMPIXPASA-N 467.009 5.847 0 40 JKAB CCOC(=O)c1oc2ccccc2c1COC(=O)c1ccccc1C(=O)N(C)c1ccccc1 32724110 LYRQMKIRHCTISW-UHFFFAOYSA-N 457.482 5.243 0 40 JKAB Cc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2CC(=O)Nc2cccc(Br)c2)cc1 32957739 QILNOFZBBUEPGH-QGZVFWFLSA-N 491.389 5.237 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)cc1C 33396116 FSVHETFSZGGLDD-GOSISDBHSA-N 472.994 5.014 0 40 JKAB O=C1N=C(O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1Cc1ccco1 34799592 RCSPSTNGXGGARN-VCHYOVAHSA-N 471.296 5.668 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3cccc(C)c3C)c(Br)c2)cc1 35131124 QRCBERNNCKDWQF-UHFFFAOYSA-N 467.407 6.258 0 40 JKAB COc1ccc([C@H](NCC[C@@H](c2ccc(F)cc2)[C@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 35939825 RKZLOOJIGRCSPB-LNBJVWSJSA-N 479.592 6.320 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 38753299 OQTRUURILLMHEM-VWLOTQADSA-N 466.603 5.517 0 40 JKAB O=c1c2cnc3c(-c4ccc(F)cc4)cnn3c2ccn1CCc1c[nH]c2ccc(Cl)cc12 40396634 AWNCAFBJTCCCJY-UHFFFAOYSA-N 457.896 5.228 0 40 JKAB CCCN(Cc1cc(=O)[nH]c2c(C)cc(C)cc12)C(=O)Nc1cc(Cl)c(OC)cc1OC 41078093 UYRWUCAANWKSKE-UHFFFAOYSA-N 457.958 5.260 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1 44885645 GYIXHBIZXIGVRJ-SANMLTNESA-N 491.012 5.969 0 40 JKAB O=C(CCCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Cl)Nc1ccccc1 46086749 RXVBBWWAQRRLJI-UHFFFAOYSA-N 475.401 5.224 0 40 JKAB CCOc1ccc(/C=C(/C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c2cccs2)cc1 48304120 JACUIDWJZZKLNX-LYBHJNIJSA-N 460.599 5.565 0 40 JKAB CCN(Cc1ccccc1)[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)c1nnnn1C1CCCCC1 57584888 ZEIPDZCNGIWYTB-AREMUKBSSA-N 470.621 5.248 0 40 JKAB Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)C(C)C)[C@H](c4ccccc4C)C3)c(-c3ccccc3)c2c1 58161122 KBRBTRDCWIIMDP-SANMLTNESA-N 463.581 6.146 0 40 JKAB Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc(N3CCc4sccc4C3)cc2)cc1Cl 62590004 PZCUGNOFXMSSDE-UHFFFAOYSA-N 496.061 5.584 0 40 JKAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1 62625947 TXPSCYBQJHNQNN-QFQXNSOFSA-N 499.533 5.148 0 40 JKAB CCOc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)c(Br)c3)no2)cc1 67207688 LQYIGKKPIMTXIG-UHFFFAOYSA-N 485.313 5.144 0 40 JKAB CN(C)c1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 67259093 RNZBABAYZNTZAS-UHFFFAOYSA-N 455.505 5.763 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 70673150 CZCROZIJKBXZDP-MSEMPZPQSA-N 456.667 6.285 0 40 JKAB biogenic COc1ccc([C@H](CC(=O)NCc2ccc(OC)c(OC)c2)c2c[nH]c3cccc(OC)c23)cc1 85877614 WDTUYDZYDLSYMQ-NRFANRHFSA-N 474.557 5.041 0 40 JKAB biogenic CC(C)Oc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)c1 96114622 LRPSXAABSXIZNF-IBGZPJMESA-N 458.466 5.099 0 40 JKAB biogenic COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1c1ccc(C)cc1 100029830 NPCHGRGSTFXZLX-MCEYFSPLSA-N 494.016 5.456 0 40 JKAB CC1(C)[C@H](CC(=O)N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C[C@@H]1C(=O)N[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 101462848 JXULHEGZLRKCOQ-NMPPGQDKSA-N 456.715 5.701 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c3cc(Br)ccc3n2)cc1 102654350 HCEJKWOPQZQTPB-ZVEOBBNSSA-N 491.473 7.342 0 40 JKAB C[C@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccs1 103060785 ZUIMXOACTKVJSS-VQHPVUNQSA-N 473.067 6.388 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)c2ccccc21 106738464 HKDBXOXZRPMXHU-NKVSQWTQSA-N 454.935 5.670 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1cccc(Cl)c1N1CCCC1 107558301 GIYPRMLVJWKGSO-ZRDIBKRKSA-N 461.776 7.159 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(F)cc2)C1=O)Nc1ccccc1 214251714 KOXMFPUXQXXGAE-HYARGMPZSA-N 462.502 5.080 0 40 JKAB CCOC(=O)c1cc(I)c(OCc2ccc(Cl)cc2)c(OCC)c1 216833056 VYCKTCIXDTXBPA-UHFFFAOYSA-N 460.695 5.099 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC(C)C)cc1OCC 222496428 XOQNNSNWYNWCGN-XMMPIXPASA-N 468.638 5.057 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 222673495 QOUPASRNMOIWPB-SANMLTNESA-N 495.088 5.844 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 222784969 QQZJWEJYKRHBCR-HSZRJFAPSA-N 495.447 5.493 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 222933755 GSLMPNTUZAZWJC-QGZVFWFLSA-N 481.489 5.949 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222973929 DUQDLHSDUILRTL-KRWDZBQOSA-N 479.448 5.828 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 223021799 ZYDSSMHIPAEKAF-CQSZACIVSA-N 471.812 5.358 0 40 JKAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223117367 HNOUYPKFUZFNSM-DHIUTWEWSA-N 497.488 5.684 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)CCCN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)s2)cc1 223229606 QIMJQARBKLCQRV-UHFFFAOYSA-N 499.445 5.005 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccco1 223356723 HBFMHNJSAFJQJN-YADHBBJMSA-N 479.403 5.401 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 223368765 MTPQITVTRIHIKR-LJQANCHMSA-N 477.476 6.383 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223421682 NEYWKEFXMXLKMO-GDLZYMKVSA-N 483.011 5.969 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223572181 XMRLMFONDXHJNL-JOCHJYFZSA-N 463.449 5.875 0 40 JKAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223703263 MXKJJPKASYYIKU-SFTDATJTSA-N 476.385 5.184 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223707196 RLEZEFNWPQVQGV-QFIPXVFZSA-N 459.030 5.100 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223789235 VDSSIMNVNNBXKD-UIOOFZCWSA-N 469.614 5.460 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223807991 PMFSQQGNTIJBLY-LJQANCHMSA-N 459.055 5.358 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccc2c3c(cccc13)CC2)S(=O)(=O)c1ccc(Cl)cc1 223913900 UTPAMIBENFCKKV-UHFFFAOYSA-N 491.012 5.734 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1ccc(N2Cc3ccccc3C2)nc1 223979368 MKLDPGVRKYGVMY-UHFFFAOYSA-N 463.050 6.054 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1COc1ccccc1C(C)(C)C 224170559 XTZNBEBMFUSZTP-UHFFFAOYSA-N 457.492 6.843 0 40 JKAB Cc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224171637 KAKUMLPYKGPSRR-FQEVSTJZSA-N 461.071 5.710 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 224216107 JWWWJBOKVBSKBW-RPWUZVMVSA-N 455.539 5.525 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 224364263 WGADWJNHTCVOJB-XMMPIXPASA-N 485.068 5.883 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 224449460 BICLWDTWKPCUEK-QFIPXVFZSA-N 481.851 6.056 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 224560852 NGKGLXHZPSMSEK-DEOSSOPVSA-N 457.014 5.147 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)c2ccccc2O1 224562647 ZEPGWVATTRPLST-XMMPIXPASA-N 478.614 5.608 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 224701530 QDXMYTRXOPFPTF-QHCPKHFHSA-N 459.030 5.422 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224761418 LHMFLSHQNNOXRX-RUZDIDTESA-N 454.630 5.635 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)c(OC)c1 224800394 HLVLWEWRGCFBCT-IZZNHLLZSA-N 470.598 5.375 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224843148 LRDXWEDJCXKBFH-NDEPHWFRSA-N 472.604 5.376 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)c1 224849605 NJHOYZBTFKYVQF-SXOMAYOGSA-N 484.625 5.683 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 225129461 DHBLXPMZGXCZDH-QHCPKHFHSA-N 457.014 5.284 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 225173625 PZWZZDFTGBOJQU-DLBZAZTESA-N 467.462 5.559 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 225204636 NPOUFHJJMZQGLZ-SJORKVTESA-N 451.007 5.044 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(C)cc1 225232945 XEFVDSIOMUDLJR-IBGZPJMESA-N 491.495 5.324 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225247386 CLHNFFQTWRFNJO-GDLZYMKVSA-N 484.640 5.463 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 225343707 PDWFHCQZKCECLV-LSDHHAIUSA-N 471.812 5.358 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1c1ccc(OC2CCCC2)cc1 225375313 DQKJYLQUAJBXOA-WUFINQPMSA-N 486.685 6.887 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 225383400 AIBJAHHAJQBRKA-ZWKOTPCHSA-N 463.043 5.163 0 40 JKAB CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCCN2CCC(C)CC2)cc1 225742573 DAPSLWPSOZCJGX-UHFFFAOYSA-N 460.703 6.384 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225761144 JOCKJSDDQHYIBV-MUUNZHRXSA-N 488.697 5.808 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)Cc3ccccc3C2)c2ccccc12 225945616 KYSXFOFSIJVSGS-UHFFFAOYSA-N 479.576 6.279 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225970490 WQLMGUUMBJFTAV-FGZHOGPDSA-N 492.737 5.358 0 40 JKAB CC1(C)CCc2cc(S(=O)(=O)N[C@H]3C(C)(C)[C@@H]4C[C@@H]5[C@@H](c6ccccc6)OCC[C@@]53C4)ccc2O1 257204741 AWDGBKNPTMGWTP-VVPLLOBTSA-N 495.685 5.651 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@@H]2O[C@@H]3c4cc(O)ccc4O[C@@](C)(CCc4ccccc4)[C@H]3C[C@@H]2C1 257223391 DXDMDMOCMSVFCJ-WJVRCVIRSA-N 479.617 5.879 0 40 JKAB Cc1cc(C)n(-c2cccc(C(=O)N3CCC(c4nccnc4Oc4cccc(F)c4)CC3)c2)n1 257260229 LBWRYOPHJJTYIP-UHFFFAOYSA-N 471.536 5.230 0 40 JKAB CC(C)(C)OC(=O)N1CCC2(CC1)CN[C@H](c1ccc(C(F)(F)F)cc1)CN2C(=O)OC(C)(C)C 306146008 ZCNGXDOZGPHJJR-IBGZPJMESA-N 499.574 5.357 0 40 JKAB CC(C)(C)OC(=O)N1CCC2(CC1)CN[C@@H](c1ccc(C(F)(F)F)cc1)CN2C(=O)OC(C)(C)C 306146009 ZCNGXDOZGPHJJR-LJQANCHMSA-N 499.574 5.357 0 40 JKAB O=C(Oc1ccc(-c2ccc(Oc3ccccc3)cc2)nn1)c1ccccc1I 408531543 UPDMKOJIODUHKW-UHFFFAOYSA-N 494.288 5.760 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2C)c1 408545751 NWHJNDOMGSTYHI-UHFFFAOYSA-N 488.634 6.508 0 40 JKAB O=C(COc1ccc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1 408554217 BWWMYUZFFQFHLU-QHCPKHFHSA-N 473.381 5.790 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(CNc2ccccc2Cl)cc1Br 408557632 PWSULALJPXNXHN-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB CC[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)C(=O)c1ccccc1 408638850 UAZKRRQBTCIIOI-HOFKKMOUSA-N 493.559 6.190 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccc(C)cc2)cc1 408660979 AHWVTZCWFOWHQH-UHFFFAOYSA-N 474.557 5.640 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccccc4Cl)CC3=O)cc2)cc1C 408664411 QMAIWCYDFHTSIB-LJQANCHMSA-N 492.959 5.284 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nc1-c1ccc(F)cc1 408696038 VKRVFZFVSXAZKY-UHFFFAOYSA-N 498.945 7.080 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S1 408812163 BOEHHAKPUMYXNX-UHFFFAOYSA-N 493.439 7.068 0 40 JKAB O=C(NCCSc1ccccc1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408973179 JHKFJRJDVZAZPS-AREMUKBSSA-N 462.640 5.025 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1CCc1ccccc1 409005074 DFGBKPKMYDJRIK-UCQKPKSFSA-N 484.404 6.851 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1Cc1ccc(F)cc1 409010334 CEWONYWXVIYWSN-SSDVNMTOSA-N 471.315 5.804 0 40 JKAB O=C1Nc2ccccc2S/C1=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 409098431 OVNSZBZLEUVESZ-FMCGGJTJSA-N 451.378 7.082 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C(=O)N1Cc1ccccc1F 409102198 DCFHGPOBHLDDKQ-SRZZPIQSSA-N 489.305 5.944 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc(Br)c1O 409170923 XENLMWOLRQCZFQ-OVCLIPMQSA-N 499.180 5.162 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1O[C@H](C)CC 409171067 YOXMJDLSLKBQNX-VRCTWVPOSA-N 488.993 5.591 0 40 JKAB Cc1ccccc1OCC(=O)Nc1ccc(C(=O)OC(c2ccccc2)c2ccccc2)cc1 409176499 PKYBSAJIFPDOSF-UHFFFAOYSA-N 451.522 5.959 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O 409180329 WKHBKMVFRZHBCH-AREMUKBSSA-N 495.918 5.922 0 40 JKAB Cc1ccc(-c2sc(NC(=O)CCC(=O)c3ccc(C(C)C)cc3)nc2-c2ccccc2)cc1 409205870 PTUWDHRYOVSJQL-UHFFFAOYSA-N 468.622 7.511 0 40 JKAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O 409224235 KJKZWLGFZRNWMV-RGVLZGJSSA-N 470.909 5.316 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)cc2)N[C@H]1c1ccc(OC)cc1OC 409336270 NGUSTCLLRLYLGP-NRFANRHFSA-N 460.983 5.128 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1OC 409338088 CXMNUOYWPGPLJS-NQRZERFFSA-N 482.602 5.671 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2ccc(F)cc2)Cc2cc(-c3ccncc3)ccc21 643563719 PEJUAOGDTORQJG-UHFFFAOYSA-N 475.608 5.833 0 40 JKAB O=C(c1ccc(Cl)c(N2CCCCC2)c1)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1 1848355741 AUORVMOZSADTHB-OAQYLSRUSA-N 464.009 5.210 0 40 JKAB CCCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(Cl)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 2037872733 HNAHOVFRCFHPLC-BAMDZGJYSA-N 460.954 5.526 0 40 JKAB Cc1nc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)ccc1Br 679558 XJXQEMFGBXYYIT-UHFFFAOYSA-N 479.197 5.195 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Br)cc2)n2nc(-c3cccnc3)nc2N1 940800 ZQZGTRHZEHBZPO-NRFANRHFSA-N 487.361 5.030 0 40 JKAB CCc1ccc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 1320785 JKMWSJCPNIVRBU-UHFFFAOYSA-N 479.005 5.294 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccccc5F)nnc4c23)C1 1327009 DJOPGDPBXFQYMD-CYBMUJFWSA-N 469.611 5.360 0 40 JKAB CC(=O)c1ccc(S(=O)(=O)N(C2=NCCCS2)c2cc(C(F)(F)F)ccc2Cl)cc1 1327934 LLAJXVVEBDHOJU-UHFFFAOYSA-N 476.929 5.250 0 40 JKAB N#C/C(=C/C=C/c1ccc([N+](=O)[O-])cc1)c1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1 1795845 IKVUARUJULETEO-JSAOQESESA-N 472.438 5.353 0 40 JKAB CC[C@H](C)OC(=O)COc1ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc2c1 1915055 PLCHRCZJYGATKG-AWEZNQCLSA-N 450.409 5.633 0 40 JKAB O=C(N[C@H](OC[C@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccc(Br)cc1 2140242 VOUZVBHUPLKNBV-QGPMSJSTSA-N 498.676 5.156 0 40 JKAB biogenic O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1ccc2ccccc2c1 2342720 ZAJXSGQNJJQWTI-UHFFFAOYSA-N 489.984 6.280 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Cl)c(Cl)c1)N(CCCOC(C)C)C3=O 2427394 IBSQNYCBZWTQGP-OAQYLSRUSA-N 460.357 5.769 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1 2431694 RYFHKFNBUSHWPG-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)cc1Br 2454137 DJDRBBIKYYMDRH-UHFFFAOYSA-N 495.830 5.332 0 40 JKAB CCOC(=O)Nc1ccc2c(CSc3ncc(C(F)(F)F)cc3Cl)cc(=O)oc2c1 2637379 JBHVQHFKFRMYLY-UHFFFAOYSA-N 458.845 5.721 0 40 JKAB CCOc1ccc(-c2nnc3c4cc(OC)c(OC)cc4n(Cc4cccc(C)c4)cc2-3)cc1 2693397 OSRVHDNXLPLCAH-UHFFFAOYSA-N 453.542 5.976 0 40 JKAB COc1ccc(Br)cc1[C@H]1SCCN1S(=O)(=O)c1ccc2ccccc2c1 3098785 GBQAFZWFCWMJFZ-HXUWFJFHSA-N 464.406 5.047 0 40 JKAB CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1 3204762 XTAJNRYOMCJSHW-UHFFFAOYSA-N 488.613 5.352 0 40 JKAB CCCCCCN(C(=O)c1cc(Br)ccc1Cl)c1nc2ccccc2s1 3241659 IQKNKEIVKMDCDN-UHFFFAOYSA-N 451.817 6.939 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 3244290 HPDPCHLEEVTBNX-MRXNPFEDSA-N 471.479 6.153 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cn1 3270043 IBDDSDXBXQEPEM-UHFFFAOYSA-N 491.791 5.415 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2SCC(=O)N2Cc2ccccc2)cc1OC 3281366 PMIXWUTXNLHBEE-HHHXNRCGSA-N 471.582 5.331 0 40 JKAB Cc1c(Cl)cccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)s1 3328191 ZFQLCALITCXUPV-UHFFFAOYSA-N 465.387 5.851 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OC(F)F)nnc2-c2ccccn2)cc1 3364654 PDZCJUZRCUFEJE-UHFFFAOYSA-N 497.527 5.060 0 40 JKAB O=C1S/C(=C/c2cc3c(cc2Br)OCO3)C(=O)N1Cc1ccccc1Cl 7003107 REOWIRYVGQADGV-OMCISZLKSA-N 452.713 5.068 0 40 JKAB Cc1ccc(OCCn2c([C@H]3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)c(C)c1 8586999 CMQYCZQEJZTOLJ-QFIPXVFZSA-N 457.549 5.387 0 40 JKAB O=C(Nc1ccccc1)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nc(-c2ccncc2)n1 8623437 KPFFRYHKTSZOMW-CAOCKLPOSA-N 483.616 5.623 0 40 JKAB biogenic,in-vitro O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21 8720365 GXQPZZCMRRJAFD-QHCPKHFHSA-N 496.080 5.193 0 40 JKAB O=C(CSc1ncccc1C(=O)Nc1ccccc1Cc1ccccc1)Nc1ccc2c(c1)OCO2 8723581 GMPRKODWLXUZRU-UHFFFAOYSA-N 497.576 5.384 0 40 JKAB O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)N1C[C@H]1COc2ccccc2O1 8741766 QOQBVIULKLYVTB-AVRWGWEMSA-N 475.595 5.015 0 40 JKAB CSc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(C)cc3)CC2=O)c1 8758220 VZMYWVRTOYOCCG-FQEVSTJZSA-N 457.599 5.666 0 40 JKAB CC[C@@H](C)COC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 8836560 MUHZPGOFZSHGSS-CYBMUJFWSA-N 453.340 5.121 0 40 JKAB Clc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)c(Cl)c1 8921556 PVMUBBREOOPRQY-RUZDIDTESA-N 478.423 6.529 0 40 JKAB CN(C)c1ccc(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)cc1 8968781 YOVYTDIGOMDCKH-VWLOTQADSA-N 469.548 6.296 0 40 JKAB Cc1ccc(C(=O)N(c2ccccc2)[C@@H]2C[C@H](C)N(C(=O)c3ccc(Cl)cc3)c3ccccc32)cc1 9034154 UNZYRMPAIRDGGS-PZGXJGMVSA-N 495.022 7.476 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCCCO4)nnc2-c2ccncc2)cc1C 9209303 SOOOMNXDXODYDW-UHFFFAOYSA-N 472.570 5.082 0 40 JKAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CCSc4ccccc4)s3)CC2=O)cc1Cl 9224830 XCOPDUHLSJWHFZ-OAHLLOKOSA-N 473.023 5.141 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Cl)c(Cl)c1)N(c1cccc(C)n1)C3=O 9282054 SBMNWHKLHRFSKU-NRFANRHFSA-N 451.309 5.861 0 40 JKAB COCCCn1c(SCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)nc2ccccc2c1=O 9412448 ICAMBTYHINVXRZ-AREMUKBSSA-N 492.572 5.472 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1oc2ccccc2c1NC(=O)c1cc2ccccc2oc1=O 9414156 OJPYKJYEIBQPFY-UHFFFAOYSA-N 458.857 5.697 0 40 JKAB Cc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccccc2Br)cc1C 9424847 BATQBKNNDHRNHO-UHFFFAOYSA-N 475.386 6.063 0 40 JKAB CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3Cl)=NN12 9462264 RSEBQQDARJATKK-OAQYLSRUSA-N 474.830 5.847 0 40 JKAB COc1cccc(NCc2nnc(SCCOc3ccc(C)cc3)n2C2CCCCC2)c1 9670500 YURWFOXGRBORAW-UHFFFAOYSA-N 452.624 5.884 0 40 JKAB C[C@@H]1C[C@@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)c2ccccc2N1C(=O)/C=C/c1ccco1 9678986 IWYBXPPXCULLRF-JNHCRDEASA-N 480.539 6.645 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)cc1 9749926 JBLXEUXDCUBLJI-UHFFFAOYSA-N 461.568 5.292 0 40 JKAB O=C(Nc1ccc(-c2csc(NC(=O)c3c[nH]nc3-c3ccccc3)n2)cc1)c1ccccc1 9803711 FLQGCLLWGGZVTR-UHFFFAOYSA-N 465.538 5.705 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nnc(Cc2ccccc2)s1 9866953 PYEWNIFCXOLNSL-OAQYLSRUSA-N 476.989 5.282 0 40 JKAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 9934594 WNCUNXZCWCZDTO-UHFFFAOYSA-N 492.428 5.389 0 40 JKAB CCCCSc1c(C)c2cc3c(cc2n(Cc2ccc(Br)cc2)c1=O)OCO3 9972260 OTCAXBYXYVIDQD-UHFFFAOYSA-N 460.393 5.742 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)O[C@@H](C)c3nc4ccccc4c(=O)[nH]3)cc12 11070868 HIKBCBCFAUOAGM-AWEZNQCLSA-N 478.961 5.262 0 40 JKAB Oc1c(C(c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2O)cc(Cl)c2cccnc12 12040361 OFMDXLRRSCLPJE-UHFFFAOYSA-N 481.766 7.335 0 40 JKAB COc1cccc(NC(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccc(C)cc4)c3c2N)c1 12249965 XYCAKQIDRCQFAZ-UHFFFAOYSA-N 479.605 7.090 0 40 JKAB O=C(NCCOc1ccccc1)c1ccccc1NC(=O)c1cccc2c1oc1ccccc12 12376791 QPDADXWBCNRGLZ-UHFFFAOYSA-N 450.494 5.647 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N(C1CCCCC1)C1CCCCC1 12648216 ROJFUSXZSPLLEW-UHFFFAOYSA-N 478.662 6.173 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCc1ccc(OC)cc1 12659515 RIXBDEMMKVCRIM-WKUUEVKMSA-N 471.682 5.787 0 40 JKAB biogenic CCCn1c(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCC3 12821372 HUNVXSCHDGAVIN-SNVBAGLBSA-N 483.446 5.178 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)c(C)c1 12851136 XLWFRTXAELBVJO-UHFFFAOYSA-N 474.424 5.045 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccc(Cl)cc3)CC2=O)c1 13063033 YSOFSJWTVCDOPS-FQEVSTJZSA-N 490.003 6.078 0 40 JKAB COc1cc(CCC(=O)Nc2nc(-c3ccc(C4CCCCC4)cc3)cs2)cc(OC)c1OC 13097179 VTXHYUKBZUUQNE-UHFFFAOYSA-N 480.630 6.455 0 40 JKAB CCCCN(C(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 13101666 ZQEMLLVRYFSCHF-UHFFFAOYSA-N 476.686 6.311 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Oc3ccc4ccccc4c3)c2)cc1 13108994 PROITDKYZWMROU-UHFFFAOYSA-N 475.566 5.591 0 40 JKAB Cc1cc(NC(=O)CSc2nc(C34CC5CC(CC(C5)C3)C4)nc3sc(C)c(C)c23)no1 13510525 MJQZRLBNXSRKMR-UHFFFAOYSA-N 468.648 5.803 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(S[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 13576581 WRLYMJAKOOAJSV-FQEVSTJZSA-N 486.380 6.062 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2cccc3ccccc23)cc1)S(=O)(=O)c1ccc(C)cc1 13585301 QRHNYQGMLJNSNT-UHFFFAOYSA-N 474.582 5.381 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccccc1OCc1ccc(F)cc1 13928593 QSVBWHRDIWMGDO-MOSHPQCFSA-N 452.279 5.512 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1-c1ccoc1C 14063684 AWJCDVWROSNNSU-UHFFFAOYSA-N 494.429 6.028 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)c(F)c1F 14272002 UMBSCIWVVTZHTA-UHFFFAOYSA-N 466.843 6.434 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc4ccccc4c3)cc2)cc1 14276061 DIHBLPWORGUSFJ-UHFFFAOYSA-N 481.621 6.516 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccccc1Cl 14278809 BFLJUGYAQORAMB-YRNVUSSQSA-N 475.759 6.560 0 40 JKAB O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)c1ccc(O)cc1O 14356733 VILGDCWCYJNDBI-UHFFFAOYSA-N 458.461 5.490 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccccc2NC(=O)Cc2cccc3ccccc23)c1C 14405587 ONCZCFNROAWCAR-UHFFFAOYSA-N 454.574 5.887 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(C)c(Cl)c3)n2-c2ccccc2)c1 14410229 WCYACLGXIPPWHX-UHFFFAOYSA-N 476.989 5.830 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 14495659 JPGXFRAJJOWYMI-UHFFFAOYSA-N 482.216 5.340 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)OCc1cc(F)cc2c1OCOC2 14677343 AKDWHCPUFJSTNN-UHFFFAOYSA-N 498.963 5.579 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Cl)c(Cl)c1)N(CCCn1ccnc1)C3=O 15671133 YINVPFGCXHZTCL-QFIPXVFZSA-N 482.367 5.549 0 40 JKAB CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCc1cc(=O)c2cc(C)ccc2[nH]1 15865315 FTVKTDMSQQFHTN-UHFFFAOYSA-N 469.010 5.589 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(Cl)c(Cl)c4)o2)N3)C1 15946379 JFGVMHBIIWVOLQ-HXUWFJFHSA-N 462.402 6.510 0 40 JKAB Cc1c(/C=C(\CCC(=O)O)c2nc3ccccc3s2)c2ccccn2c1C(=O)c1ccc(F)cc1 16043693 GVNXWWUSLUHDHR-KNTRCKAVSA-N 484.552 6.633 0 40 JKAB COc1ccc(-c2csc3nc(/C=C/c4ccccc4C(F)(F)F)[nH]c(=O)c23)cc1OC 16043788 YNQJSCQOMFNCMM-CSKARUKUSA-N 458.461 5.858 0 40 JKAB CCOc1cc(CNCc2cccs2)cc(Br)c1OCc1ccc(F)cc1 16688508 DVFNTCWQKMYILD-UHFFFAOYSA-N 450.373 5.917 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc12 16884722 UXAGPGRLGOYHMF-BLNXRSMSSA-N 474.645 5.422 0 40 JKAB Clc1ccc(/C=C/c2cc(-c3ccc(Cl)c(Cl)c3)nc3cc4c(cc23)OCO4)cc1Cl 18197266 ZZCUAJRTJWFCII-HNQUOIGGSA-N 489.185 8.415 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(Cl)c1 19820597 NRQHXPBDGBSLRD-ZEQRLZLVSA-N 473.960 5.048 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)N(C)S(=O)(=O)c2ccccc2)cc1 19935981 NCYXDJNVXNXUFA-JOCHJYFZSA-N 493.412 5.393 0 40 JKAB O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1-c1ccc(Cl)cc1Cl)CCCC4 20171489 GDHHJVAGZWKYDI-UHFFFAOYSA-N 487.412 5.018 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1ccc(F)cc1 20380210 WSUKCXNRKVSKFU-UHFFFAOYSA-N 463.465 5.141 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(Cc2cccc(Cl)c2)CC1 20714188 DHSKRSJTLLONSS-MHZLTWQESA-N 490.003 5.344 0 40 JKAB Cc1ccc(OCCSc2nc3ccc(NC(=O)COc4ccccc4F)cc3s2)cc1 20895127 SBTFYPFDKCVXIH-UHFFFAOYSA-N 468.575 5.932 0 40 JKAB COc1cccc(CNn2c(-c3ccccc3)n[nH]c2=S)c1OCc1ccccc1Cl 22110021 JYCLGGIEFPSBMV-UHFFFAOYSA-N 452.967 5.592 0 40 JKAB C[C@H](NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 22606147 OTGJAQMHCASRPG-HOTGVXAUSA-N 472.969 5.110 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@@H](C)C3CC3)o2)cc1 23078369 CNVMUIAFCAOKOQ-IBGZPJMESA-N 464.635 5.502 0 40 JKAB CCCN(Cc1csc(N(C(C)=O)c2ccccc2)n1)Cc1nnc(-c2cccs2)o1 24573845 SKKRXTCPRKERFP-UHFFFAOYSA-N 453.593 5.351 0 40 JKAB COc1cccc(NCc2nnc(SCCn3c(=O)oc4ccccc43)n2C2CCCCC2)c1 24754623 NUPXUIYRNGFWAZ-UHFFFAOYSA-N 479.606 5.104 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1-c1ncc(-c2ccccc2)o1 24767477 DVHQZAKDTLIIBJ-UHFFFAOYSA-N 473.554 5.045 0 40 JKAB CCOC(=O)c1cc2cc(C(=O)NCc3ccccc3-c3ccc(CN4CCCC4=O)cc3)ccc2[nH]1 24773816 PGEXJBFIQUOZNF-UHFFFAOYSA-N 495.579 5.064 0 40 JKAB COc1ccc2o/c(=N\c3ccc(-c4nc5ccc(C)cc5s4)cc3)c(C(=O)NC(C)=O)cc2c1 27474791 ONTDGMLYWYRIPO-WCTVFOPTSA-N 483.549 5.535 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12)NCCc1ccccc1 27489042 SUUDORXBMNBEPU-WJOKGBTCSA-N 485.587 5.739 0 40 JKAB CCCOc1ccccc1C(=O)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CCS(=O)(=O)C1 27663968 QVSLESNHNDCJAC-HXUWFJFHSA-N 488.005 5.218 0 40 JKAB CCCCn1nnnc1COc1nc(CN2CCC(C)CC2)nc2scc(-c3cccs3)c12 28616738 NRZVIUDTQBSREH-UHFFFAOYSA-N 483.667 5.017 0 40 JKAB CSCc1nnc(SCc2csc(N(C(C)=O)c3c(C)cc(C)cc3Cl)n2)o1 29917597 ULXNLHHEJBWGMF-UHFFFAOYSA-N 455.030 5.636 0 40 JKAB CCSc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 30856331 IHTPGDMRVZGZPW-HNNXBMFYSA-N 487.474 5.286 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@@H]1O 31163337 XJMYUPJDAFKICJ-PYGKCNDQSA-N 488.709 5.175 0 40 JKAB biogenic,in-vitro CC(C)OCCCn1c(SCc2csc(-c3ccsc3)n2)nc2ccccc2c1=O 32747341 JEJVIVYEUDMKKM-UHFFFAOYSA-N 457.646 5.689 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O 33717038 KYMPOLPOMBYRFN-CIAFOILYSA-N 468.481 5.192 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2sc3ncn(CCc4ccccc4)c(=O)c3c2C)cc1 35672426 QMKANIXBJSSWMT-UHFFFAOYSA-N 489.597 5.218 0 40 JKAB CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)c(F)c2)o1 36636101 DYGNXPBPAAPWHZ-DENIHFKCSA-N 459.290 6.125 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4ccc(Br)cc4)no3)c(C)c2c1 38487589 OGFOIUVSAZVMEN-UHFFFAOYSA-N 490.379 5.251 0 40 JKAB O=C(NCCSCc1c(F)cccc1Cl)C1CCN(Cc2ccccc2Cl)CC1 39755500 NPEZSASCDJAPHY-UHFFFAOYSA-N 455.426 5.394 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)NCc2ccc(CN3CCCCC3)cc2)c(Br)c1 44874947 JRKGCYFVQFMHJN-UHFFFAOYSA-N 473.455 5.428 0 40 JKAB Cc1cc(-n2c(SCC(=O)NCc3ccc(F)c(Cl)c3)nc3ccsc3c2=O)ccc1F 67217805 JFBWVCWXWOOYTB-UHFFFAOYSA-N 491.972 5.096 0 40 JKAB COc1cccc(CSc2ncc3c(n2)-c2ccccc2N(Cc2ccc(C)cc2)S3(=O)=O)c1 67260158 ZXTIGCUDZDOMPJ-UHFFFAOYSA-N 489.622 5.462 0 40 JKAB COc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c(C)cc(F)cc12 72328784 KXMIGZBQRNCXAF-UHFFFAOYSA-N 469.560 5.238 0 40 JKAB CCOC(=O)c1c(NC(=O)C(C)C)sc2c1[C@]1(C)CC[C@H]3c4ccc(OC)cc4CC[C@@H]3[C@@H]1C2 96114181 OFXGVCHURKWEDK-MLWROCFZSA-N 481.658 6.098 0 40 JKAB CCOc1ccc(-c2noc(-c3cn(-c4ccc(OCC)cc4)c(=O)c4ccccc34)n2)cc1 96324285 NOPZWPVAVNZFOY-UHFFFAOYSA-N 453.498 5.505 0 40 JKAB Cc1ccc(-c2nc(Nc3ccc(C(=O)Nc4ccc(C)cc4C)cc3)nc3ccccc23)cc1 97165861 VEATXXICTYZLEN-UHFFFAOYSA-N 458.565 7.218 0 40 JKAB CCOc1ccc(O[C@@H](C)C(=O)NC[C@H]2CC[C@H](c3ncc(Cl)cc3-c3ccncc3)CC2)cc1 100492879 ZIMKFRKGNOEGHO-JAXLGGSGSA-N 494.035 6.053 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](Cc4ccccc4)[C@@H]3C2=O)cc1 101030380 IPFLJDRUQGGQBC-QKDODKLFSA-N 470.569 5.177 0 40 JKAB CC(C)C(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(Br)s1 101089892 LBJJPZCKWZCKKS-OAQYLSRUSA-N 473.436 6.959 0 40 JKAB Cc1ccc(-c2ccc(OC(=O)c3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@H]7C[C@H]67)[C@H]5C4=O)cc3)c(C)c2)cc1 102139732 IMVRINWBGBJPJH-NEWQTPISSA-N 489.571 5.747 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CC=C(c2c[nH]c3ccccc23)CC1 102690926 LREAHAFGMXOBBC-LYBIEXDWSA-N 453.424 5.908 0 40 JKAB Cc1cc(C)c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)c(C)c1 102738007 JFEJDPZSSDQMOB-GMKZXUHWSA-N 491.385 5.425 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 105344969 DXYSLCLFTXGKBW-ZGDJDIHISA-N 485.005 5.359 0 40 JKAB CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl 108023828 TWJALHLETKGBFC-FQEVSTJZSA-N 471.026 5.444 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)c2)cc1 216384633 JCRGNQADQNHONK-UHFFFAOYSA-N 491.613 5.164 0 40 JKAB CCOC(=O)c1cc(I)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 216832804 FVWCOUDKWLROAE-UHFFFAOYSA-N 495.140 5.752 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 222491340 URAZRRZIAUCOIS-QHCPKHFHSA-N 473.375 5.061 0 40 JKAB CCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 222611338 PFCVSLZRFYRHGM-WIOPSUGQSA-N 482.665 5.181 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 222822651 FMBLMSIMZJHXSL-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 223084819 RRKZIVSKUPATIX-MHZLTWQESA-N 474.670 5.313 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 223085892 LHHGDVQDSRNMGA-AREMUKBSSA-N 460.643 5.253 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1C1CCCCC1 223116253 LBADBAVHIWYLTI-PKTZIBPZSA-N 472.441 6.954 0 40 JKAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C 223189693 KWNPENRMNLPIJJ-AMCKHAKVSA-N 476.598 5.255 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(C)cc1 223234989 MXAZVJUNJFOKRQ-PMACEKPBSA-N 489.454 5.249 0 40 JKAB COc1ccc(CN(C(=O)C(C)C)[C@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1 223272383 LDUVQXUDHLWSDZ-AREMUKBSSA-N 479.020 5.261 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 223364533 NCYDZVSNIMPWAX-INIZCTEOSA-N 485.839 5.668 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)ccc1Cl 223397801 WFEWTWPUJWADDB-LOSJGSFVSA-N 459.018 6.007 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 223529983 QMYFLFWAXXHZCX-KRWDZBQOSA-N 471.450 5.521 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1 223596801 BDAYLTIXLMPNGD-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 223652627 ZRIQOUHYTVDLRQ-FQRUVTKNSA-N 497.010 5.413 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223839643 IJJTWILTLHRESR-VSGBNLITSA-N 482.653 6.373 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 223891286 GKLCPALIYAOKPL-QFIPXVFZSA-N 465.421 5.268 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 224194033 ZQSZGBFKNLQFRL-CLJLJLNGSA-N 453.615 5.429 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Br)cc2)c1 224243986 DWQAMHBAHXRIQU-RPWUZVMVSA-N 489.442 6.120 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 224328539 RVPCDJNOMUMSOJ-UIOOFZCWSA-N 456.615 5.881 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccccc2)N1c1ccc(Br)cc1 224503718 DXXDZBSHWFBZKQ-XZOQPEGZSA-N 475.415 5.812 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 224534743 UJOWQPVOKXHYNT-RUZDIDTESA-N 499.438 5.539 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 224615283 NLPNBCYOMJRLNG-KAYWLYCHSA-N 462.578 5.908 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 224644471 SWOSQEGQGYIKOC-QGZVFWFLSA-N 479.473 5.952 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 224691844 DDFSGABWPCLSBS-NRFANRHFSA-N 495.845 5.061 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1cc(Cl)cc(Cl)c1 224736528 DYBIZZBCPLANOW-UHFFFAOYSA-N 477.413 5.430 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224830385 HUMRFJDXMWWENE-KAYWLYCHSA-N 499.640 5.138 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1ccco1 224865548 MOTVIZLFCXWEKW-FGZHOGPDSA-N 450.951 5.061 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 224877077 FXMFRCKDNVYEAV-NRFANRHFSA-N 469.840 5.769 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224900508 KMHJFZCBGVFQRF-SANMLTNESA-N 479.020 5.192 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1cccc(I)c1 224961530 HJNONMOQOOKKIB-UHFFFAOYSA-N 466.171 5.261 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1)N1CCC(Cc2ccccc2)CC1 224963231 JAIHXIDBURCFLD-UHFFFAOYSA-N 456.973 6.757 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1 224984169 DSXGBJDDRJUNPW-VWLOTQADSA-N 493.445 5.156 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 225179508 DGKIRHMUGUUONQ-VWLOTQADSA-N 455.042 5.756 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCOc1ccc(C(C)(C)C)cc1 225185646 VQPCNPJMJSUVKC-MOHJPFBDSA-N 462.615 5.320 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225224320 OIBQJGVEMUULGN-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 225255718 LEVMBYKOPRFUSZ-OAQYLSRUSA-N 495.458 5.155 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225378668 QFESRNHUQVUPDD-XMMPIXPASA-N 475.460 5.835 0 40 JKAB CSc1ccccc1C(=O)Nc1ccc([C@H]2CC(=O)c3cc4c(cc3-n3cccc32)OCCO4)cc1 225382250 ZSMMBROZDXUIJN-OAQYLSRUSA-N 496.588 5.941 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225551143 LLXBIEOVBSPQIA-LJQANCHMSA-N 492.019 5.176 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)cc1 225711930 KVRPSOCZTWKKEE-LJQANCHMSA-N 491.495 5.429 0 40 JKAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225804380 YXVMPMMOWMWMQV-KRWDZBQOSA-N 487.046 5.064 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(C)COC(c3ccc(Cl)cc3)OC2)c2ccccc12 225919442 OLLDGLPUPDCHFL-UHFFFAOYSA-N 453.966 6.218 0 40 JKAB COC(=O)c1ccc2c(c1)[C@H]1O[C@@H](C)[C@@H](c3ccccc3)C[C@@H]1[C@@](C)(CCc1ccccc1)O2 257220939 DMXFKPNCRYQLEH-DGKWMYMRSA-N 456.582 6.507 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1 257266269 MCGAORAGTULMSB-AREMUKBSSA-N 467.924 5.142 0 40 JKAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(c3ccc(F)cc3)CCCC2)c1 257308835 TYHVBFYXISSKJH-HSZRJFAPSA-N 460.553 5.049 0 40 JKAB C[C@H](NC(=S)Nc1nc(N2CCC[C@@H](C)C2)cc(N2CCCC[C@@H]2C)n1)c1ccccc1 260715380 NQSLPSZARGSIHM-AABGKKOBSA-N 452.672 5.139 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)c(Cl)cc1Cl 408546542 UDSXBBSIJPGKRK-UHFFFAOYSA-N 476.596 5.358 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C2CCCCC2)cc1 408618815 GYDDQHPOQTYGEO-UHFFFAOYSA-N 488.959 5.629 0 40 JKAB CCc1ccc(N2C[C@H](C(=O)Nc3cccc(C(=O)Nc4ccc(C)cc4C)c3)CC2=O)cc1 408638478 CNJGKVAKXMWNNZ-JOCHJYFZSA-N 455.558 5.110 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 408645074 JGYSRXABJLWWPG-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)cc2C1=O 408660002 KMTXHSDAGZDSMQ-AWEZNQCLSA-N 497.334 5.146 0 40 JKAB Cc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1cc(Cl)c(Br)cc1C 408663783 OUHHMKLLJSLJLF-UHFFFAOYSA-N 481.774 5.010 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 408675068 GFSWDRQJJIZVEF-UHFFFAOYSA-N 464.905 5.107 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(NC(=O)c5ccccc5)c4)cc3)C(=O)[C@@H]2C1 408677133 DSNUNDKRPYFRIH-LOSJGSFVSA-N 479.536 5.037 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)C(=O)[C@H]2C1 408679707 GYTFQGPKDBHOGD-UPVQGACJSA-N 479.536 5.037 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)c(Br)cc1OCc1ccccc1 408733889 CDRPRQDXHBHTKD-UHFFFAOYSA-N 497.414 6.293 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 408919011 RPVDFINNRIHAMU-ZRDDSIGQSA-N 488.292 6.106 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 408998275 AWNFOLASKKNYLX-LVXARBLLSA-N 460.574 5.018 0 40 JKAB CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)N(C)C1=S 409039962 RUMNMUWBRRMHTL-BOPFTXTBSA-N 465.800 5.101 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)NCc4ccccc4)c4ccccc34)C2=O)cc1 409143471 NIVGFZHNJJEYMJ-MYYYXRDXSA-N 481.577 5.507 0 40 JKAB Cc1ccc(-c2nn(CC(=O)Nc3c(C)cc(I)cc3C)c(=S)o2)cc1 409173370 PQBJPEVEJHVEHD-UHFFFAOYSA-N 479.343 5.041 0 40 JKAB Clc1ccc(NCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1 409176988 ABFYDVARGMHHOF-UHFFFAOYSA-N 461.603 8.145 0 40 JKAB Cc1cccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)n2C)c1 409198110 XHVZBIJVIBMEDZ-KTMFPKCZSA-N 460.602 7.137 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(F)cc3)C2=O)c1 409353624 OOGISZWYRPCRFF-OYKKKHCWSA-N 490.556 5.697 0 40 JKAB CC(C)=CCC/C(C(=O)O)=C1/[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@H](O)[C@@H](C)[C@@H]3CC[C@@]12C 605692758 ZYPQPWJLUKNCQX-MSPZGUKVSA-N 474.682 5.095 0 40 JKAB in-vitro O=C(C1CC1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1 643570852 TZKMPHYNUGXEEK-UHFFFAOYSA-N 464.625 5.452 0 40 JKAB CCN1CCCCCCCN(C(=O)Cc2ccccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583092 GEOXKCKNANFUKM-IAPPQJPRSA-N 494.651 6.013 0 40 JKAB CC(=O)N1CCCCCCCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)Cc2ccccc21 643589673 ZAHFYGKSPHJDRZ-UHFFFAOYSA-N 483.461 5.891 0 40 JKAB O=C(C1CCCCC1)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1 2037884849 ACRQKEZDCCRDMO-UHFFFAOYSA-N 470.613 5.657 0 40 JKAB O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 848993 WOGVVAVQCIGWDD-UHFFFAOYSA-N 450.281 6.709 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1 851933 IARAYFPMAJKQOX-JLHYYAGUSA-N 465.347 5.670 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 884553 KIBCPQLRTBALFR-UHFFFAOYSA-N 477.655 6.004 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)n2Cc2ccccc2)cc1 906536 AUKUAGLLLNTOOZ-OAQYLSRUSA-N 484.625 5.284 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2-c2ccc(C)cc2)cc1 908292 RAPLVWLBCKLHPV-UHFFFAOYSA-N 490.658 5.314 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C(F)(F)F)oc2cc1O[C@@H](C)C(=O)OC 943125 KDEVTCXXWWJNPN-LBPRGKRZSA-N 478.419 5.100 0 40 JKAB COc1ccc(-c2cc3ncc(S(=O)(=O)c4ccccc4)c(-c4ccc(Cl)cc4)n3n2)cc1 988003 PYRJYHLGJFIIQY-UHFFFAOYSA-N 475.957 5.558 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2)cc1 1223932 AABSEWLVYZQYSU-UHFFFAOYSA-N 465.966 5.112 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccccc1OC 1322923 VXRMDHYZZHIITJ-UHFFFAOYSA-N 472.493 5.412 0 40 JKAB biogenic CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)c3cccc(Cl)c3)cc2c1 1366988 GYZVUNGVAPOZAU-UHFFFAOYSA-N 460.961 5.465 0 40 JKAB Cc1cc2cc(CN(CCc3ccccc3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1C 1371181 AHCIIRQEBDFMJG-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB CC(C)(C)CC(C)(C)c1ccc2c(c1)N[C@@H]([C@@H]1Nc3cc(C(C)(C)CC(C)(C)C)ccc3O1)O2 1736582 AQAFORKFKCSWJB-CLJLJLNGSA-N 464.694 8.075 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4cccc(Cl)c4)ccc3c2=O)cc1 1772221 ZOLMAXNSAJBXSO-UHFFFAOYSA-N 476.834 6.845 0 40 JKAB Brc1ccc(Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1 1791925 NVDLICVFRRZMPR-UHFFFAOYSA-N 470.168 6.642 0 40 JKAB CCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc(Cl)cc4)cc3C2=O)cc1 2055032 BEZNBMUUYJDVLS-UHFFFAOYSA-N 491.927 5.707 0 40 JKAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)c2c1 2078589 SQEXTMJMTXABAN-UHFFFAOYSA-N 464.952 7.908 0 40 JKAB CC(C)c1ccccc1Oc1nc(Oc2ccccc2C(C)C)nc(Oc2ccccc2C(C)C)n1 2187135 MYBCEEAVOZQLFG-UHFFFAOYSA-N 483.612 8.619 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)(C)C)nnc2-c2cccc(Cl)c2)cc1 2236528 PKGDSPDXBBYHOP-UHFFFAOYSA-N 491.060 6.924 0 40 JKAB CCCCCCSc1nnc2n(-c3ccccc3OC)c(=O)c3c4c(sc3n12)CCC4 2296442 HCLJQTBQTRUCES-UHFFFAOYSA-N 454.621 5.265 0 40 JKAB CCOC(=O)c1c(C)nc2sc(C(=O)Nc3cccc(C)c3)c(N)c2c1-c1ccc(Cl)cc1 2399280 FTOPVPQELIPAJA-UHFFFAOYSA-N 479.989 6.245 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C(F)(F)F)cc3)OC2=O)ccc1OCc1ccc(Cl)cc1 2624672 RPEHGCHFSPHOJZ-NDENLUEZSA-N 487.861 6.291 0 40 JKAB O=C1CN(C(=O)COc2ccc3ccccc3c2)[C@H](c2ccc(F)cc2)c2cc(Cl)ccc2N1 2724469 YFUKALZODILJDQ-HHHXNRCGSA-N 474.919 5.581 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)s2)cc1 3234918 QYQZJISIDHQMCN-UHFFFAOYSA-N 458.918 5.993 0 40 JKAB O=S(=O)(c1cccs1)N(Cc1ccccc1)C[C@@H](O)COc1ccc2oc3ccccc3c2c1 3238714 RBWFXGQOFBCHNG-HXUWFJFHSA-N 493.606 5.278 0 40 JKAB O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(c1ccccc1)c1ccccc1 3241994 LLYWECXDPMCAGS-UHFFFAOYSA-N 481.392 5.787 0 40 JKAB CCOc1ccc2nc(SCC(=O)Nc3nc4c(F)c(F)c(F)cc4s3)sc2c1 3242021 ASTCPQJJDUIOKK-UHFFFAOYSA-N 455.508 5.453 0 40 JKAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1 3296065 UTAZPEPPLYWXAY-UHFFFAOYSA-N 495.608 5.046 0 40 JKAB COc1cc(C=O)ccc1OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O 3296845 AFDRZXUSXJBWLU-WYMLVPIESA-N 492.487 5.086 0 40 JKAB C[C@H]1CCc2c(sc3nc(COC(=O)/C(=C/c4cccs4)c4cccs4)[nH]c(=O)c23)C1 3300163 UAJFVYJTBQHWRM-XDUBLRSXSA-N 468.625 5.516 0 40 JKAB Cc1ccc2sc(N(Cc3ccccc3)C(=O)COc3ccccc3-c3ccccc3)nc2c1C 3343610 GAIQYABWETWRCV-UHFFFAOYSA-N 478.617 7.192 0 40 JKAB Cc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(-c3cccs3)csc2n1 3378366 NULJRLPMKOHRNN-UHFFFAOYSA-N 481.546 6.358 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2cn(CC)c3ccccc23)sc2c1CCCCC2 3581926 RMNHWDSOEINWAM-UHFFFAOYSA-N 456.633 5.899 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12 3991741 YSDJIVSUWLNOLU-UHFFFAOYSA-N 478.570 5.233 0 40 JKAB CCN1CCC[C@H](Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc3ccc(Cl)cc23)C1 5105957 CLNJAJQEVNAMSW-HNNXBMFYSA-N 450.801 6.230 0 40 JKAB COc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC 6245294 HZBZXTNVJQDFEW-UHFFFAOYSA-N 491.588 5.392 0 40 JKAB O=C(c1ccccc1)c1ccc(-c2nc(-c3cccc4ccccc34)[nH]c2-c2ccccc2)cc1 8408092 NNWCZLDMQXXPLU-UHFFFAOYSA-N 450.541 7.795 0 40 JKAB COC(=O)CSc1nc(N)c2c3c(sc2n1)[C@@H](c1ccccc1)S[C@@H](c1ccccc1)C3 8691756 LTUBZXHKUVACMY-YLJYHZDGSA-N 479.652 5.659 0 40 JKAB COc1ccc(NC(=O)C2(N(Cc3ccc(C)cc3)C(=O)Cc3ccccc3)CCCCC2)cc1 8694436 GXZHOGAQIMVLSR-UHFFFAOYSA-N 470.613 5.917 0 40 JKAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4c(C(C)C)cccc4C(C)C)c(=O)c23)cc1 8788736 SBNQLJLQBGOQLQ-UHFFFAOYSA-N 459.615 6.319 0 40 JKAB O=C(CSc1ccc2c(c1)OCCCO2)N(Cc1cccs1)c1ccc2c(c1)OCCO2 8824475 YZKUVQHITXJRMX-UHFFFAOYSA-N 469.584 5.006 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1ccc(Cl)cc1 8831984 QJZNTASGKAYKCQ-UHFFFAOYSA-N 450.922 6.298 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nnc(COc4ccccc4Cl)n3C3CC3)[nH]c(=O)c2c1C 8862261 KVLGJMGVDAJGCL-CYBMUJFWSA-N 488.038 5.614 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C(=O)[C@]31C 8918432 GXOQNRBKYTYTFQ-NRFANRHFSA-N 463.843 5.089 0 40 JKAB biogenic O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 9063314 XHDJIBVUJBYDHS-UHFFFAOYSA-N 454.014 5.253 0 40 JKAB O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)Nc1cccc2ccccc12)c1ccc2c(c1)OCO2 9104478 VEQVZPSTRJQYCX-GOSISDBHSA-N 471.538 5.336 0 40 JKAB Cc1cccc2c(C(=O)Oc3cccc4ccccc34)cc(-c3ccc(Br)cc3)nc12 9109221 HAYIMFINAYXVIB-UHFFFAOYSA-N 468.350 7.345 0 40 JKAB CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccccc1)[C@@]21C(=O)Nc2ccccc21 9111301 XWVYRVUODLHGCT-NIWNGRQCSA-N 490.603 5.665 0 40 JKAB COc1ccc(C(=O)N(Cc2ccc(-c3cc(Cl)ccc3Cl)o2)[C@@H]2CCS(=O)(=O)C2)cc1 9130545 CZJWJEWMNHXXCU-QGZVFWFLSA-N 494.396 5.092 0 40 JKAB CC(C)CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc21 9174475 OLSRRPLHHUNZGQ-UHFFFAOYSA-N 465.015 5.080 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@H](CC(C)C)N3C(=O)c4ccccc4C3=O)cc2)c1C 9203004 VNLLVRIFJBAOPD-DEOSSOPVSA-N 456.542 5.745 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)c(Br)cc1O 9233406 CIRKHXDTVJULFL-UBKPWBPPSA-N 486.746 5.582 0 40 JKAB O=C(c1ccccc1Oc1ccccc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 9242310 CAPNPXFHNCLJSZ-UHFFFAOYSA-N 481.533 6.059 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(Cl)c(C)cc4O)c3[C@H]2c2cccc(O)c2)cc1 9243437 JSXAOEPHVIRZFD-AREMUKBSSA-N 489.959 5.246 0 40 JKAB CCc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2ccccc2Cl)cc1 9250239 KINLLILLCIOTRR-UHFFFAOYSA-N 453.995 5.897 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C)sc(C)c1C 9273034 MBOCOASEBVLZRP-UHFFFAOYSA-N 496.614 5.338 0 40 JKAB Cc1cccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1C 9295274 AOHZGLJMIBIOBY-RPWUZVMVSA-N 489.576 5.011 0 40 JKAB COc1cc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccccc2)cc(OC)c1OC 9327692 RPBBVNUJEHDTPH-UHFFFAOYSA-N 465.889 5.392 0 40 JKAB O=C(c1ccccc1Oc1ccccc1)N(Cc1ccccn1)c1nc2ccc(F)cc2s1 9402249 FYXQHOGUVGDROY-UHFFFAOYSA-N 455.514 6.470 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCCSc3nc4ccccc4[nH]3)cc2)cc1 9412220 SLPQUIHCPIAIMX-UHFFFAOYSA-N 480.615 5.183 0 40 JKAB COc1cc([C@H]2CC(=O)c3cnc4c(-c5ccc(Cl)cc5)c(C)nn4c3C2)cc(OC)c1OC 9429718 AUGXBMBLXMZYDR-MRXNPFEDSA-N 477.948 5.297 0 40 JKAB COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)c2ccccc2Br)c1 9518419 LFCSDVNVIZMLFT-UHFFFAOYSA-N 495.329 5.717 0 40 JKAB CC(=O)c1cccc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccc(C)cc2)CCCN5CCC4)c1 9524459 NPNOKQRBRHJQIK-FPODKLOTSA-N 491.591 6.127 0 40 JKAB O=C(CSC1=NC2(CCCC2)N=C1c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 9599173 UVRFKINBWHTYTI-UHFFFAOYSA-N 450.366 5.976 0 40 JKAB COc1ccc2c(c1)c(CC(=O)N[C@@H](C)c1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 9672414 ZMMJSHZDNHFVBN-INIZCTEOSA-N 461.949 5.115 0 40 JKAB CC(=O)NCCc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 10022045 SKUUTYLRDBIGNJ-QGZVFWFLSA-N 497.064 5.756 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3s2)c1 10218944 JHOOJQVNMBNNOG-UHFFFAOYSA-N 454.548 5.295 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3C[C@@H]2C)cc1 10326839 HHCVRUHXJNPPLH-INIZCTEOSA-N 474.504 5.406 0 40 JKAB Cc1cc(C(=O)NCCSCc2c(F)cccc2Cl)ccc1NS(=O)(=O)c1ccccc1 10332346 PKNGOVRWGOUWJP-UHFFFAOYSA-N 493.025 5.252 0 40 JKAB CSc1ccccc1NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10433947 XTASLJCPJIPDLJ-UHFFFAOYSA-N 495.453 5.934 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](c4nnc5n4CCCCC5)C3)c3ccccc3n2)c(C)c1 11546779 YIFDGVGDASCFCQ-JOCHJYFZSA-N 479.628 5.856 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3c(OC)cc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 12194964 UZGNASYUGPZPND-URXFXBBRSA-N 493.357 5.487 0 40 JKAB COCc1nn2c3c(cnc2c1-c1cccc(Cl)c1)C(=O)C[C@H](c1ccc(OC)c(OC)c1)C3 12322793 AHSYXABHQQJNCU-QGZVFWFLSA-N 477.948 5.126 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1 12476737 BPGBPIHZWJTIQI-VWLOTQADSA-N 466.603 5.506 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2ccco2)cc1 12479538 ZVYVPZLJFWCDEP-DEOSSOPVSA-N 466.603 5.572 0 40 JKAB Cc1ccc(C)c(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1 12484489 POECRGYWSPIDBT-UPVQGACJSA-N 477.630 5.060 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(C(C)(C)C)cc3)=Nc3ccc(Cl)cc32)cc1OCC 12485927 YXXRCVCHIYUGLW-UHFFFAOYSA-N 476.020 6.869 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)COc1ccccc1Cc1ccccc1 12549549 WFWVUYPHOHZTBZ-UHFFFAOYSA-N 492.641 5.248 0 40 JKAB c1ccc(-c2csc3nc(CN4CCOCC4)nc(NCC45CC6CC(CC(C6)C4)C5)c23)cc1 12555614 KBOORRGTRKFSQP-UHFFFAOYSA-N 474.674 5.819 0 40 JKAB Cc1cc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3Cl)c2)on1 12752227 MLAYPSMRYKYXTC-UHFFFAOYSA-N 481.961 5.284 0 40 JKAB COc1cccc(Nc2nnc(SCC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)s2)c1 12823560 MUVKXMZFAOMSNV-UHFFFAOYSA-N 478.603 5.084 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 12878708 MHCQNUXTXLBFPU-UHFFFAOYSA-N 457.043 5.264 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2cc(-c3ccccc3)c3ccc(OC)cc3n2)cc1 13018110 HRZFKZNRCXGVEB-UHFFFAOYSA-N 472.566 5.818 0 40 JKAB CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@H]1CCCc2ccccc21 13114758 AMYOKMKLRFUUPL-QHCPKHFHSA-N 457.603 5.389 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)N1CCc2ccccc2C1 13134323 YLFYMORSZBTWTD-QGZVFWFLSA-N 467.038 5.779 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499123 MUFDDDZFLBHNKK-DEOSSOPVSA-N 476.625 5.269 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1cc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)ccc1Cl 13525045 ULRNMVWZXOFQDC-UHFFFAOYSA-N 493.456 5.171 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(C)cc2)N2NC=NC2=N3)c1OC 13556789 PUZKQFJLGCJRED-AHWVRZQESA-N 486.959 5.470 0 40 JKAB CC1(C)C[C@]2(CCO1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc4ccccc4c3)=NN12 13598075 QPXBBZUNFSLJAX-BVAGGSTKSA-N 477.402 6.431 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1ccc(OCc2ccccc2Cl)cc1 13687686 ZPPQZRGFZDJUDV-UHFFFAOYSA-N 477.729 6.084 0 40 JKAB CCCNC(=O)[C@@H]1CN(C(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c2ccccc2O1 14200122 VVCRKLAOIUHBLO-FQEVSTJZSA-N 459.329 5.187 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14269983 PXCRPWNUIALMLB-UHFFFAOYSA-N 469.733 5.732 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)c3)nc2c1 14270685 AGOBQEINTVKJSU-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 14271999 NDFUIAROOQIOSJ-UHFFFAOYSA-N 457.382 7.066 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COc3ccc(C4CCCCC4)cc3)c2C(N)=O)C1 14273327 RYVCXUMHWLWLCB-LJQANCHMSA-N 468.663 6.063 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccccc2NC(=O)c2sc3cc(C)ccc3c2Cl)c1C 14405599 GXQRQQLUHHVYLA-UHFFFAOYSA-N 495.048 6.981 0 40 JKAB CSc1nc2nc(C)c(CCC(=O)Nc3ccccc3-c3nc4ccccc4s3)c(C)n2n1 14633699 PKUYGUAXBCTOGQ-UHFFFAOYSA-N 474.615 5.311 0 40 JKAB CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO 14677065 GXDCABNKZQORKZ-YUIIPXGZSA-N 494.848 11.304 0 40 JKAB in-vitro CC(C)C(=O)Nc1ccc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 15561076 SROJRSLCMWOLES-QHCPKHFHSA-N 463.965 5.434 0 40 JKAB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCc1ccccc1Cl 15911961 JJXADVQIDMVBRY-XMMPIXPASA-N 477.948 5.194 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(OCCC)cc4)cc3n2)cc1 16193178 ZEEZTKJPGFBLOD-UHFFFAOYSA-N 462.981 6.458 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 16479175 RLAQHDILLOOURT-UHFFFAOYSA-N 496.938 5.231 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1Cl 16692393 TVMAYNRWQYJFRZ-UHFFFAOYSA-N 450.966 6.541 0 40 JKAB CCOC(=O)[C@@H](CC)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 16758058 MQJXYFYMQIZUPU-OAQYLSRUSA-N 466.006 6.483 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2-c2ccccc2)cc1 16789366 DVXDSJMXPDPRRH-UHFFFAOYSA-N 499.423 6.192 0 40 JKAB CCCS(=O)(=O)N1CCCc2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc21 17286535 UTCCHRYIOHUSEA-UHFFFAOYSA-N 473.982 5.048 0 40 JKAB Clc1ccc([C@@H](c2nnnn2C2CCCCC2)N(Cc2ccccc2)Cc2cccnc2)cc1 20098686 AZCFLUFAGSHHQQ-SANMLTNESA-N 473.024 6.019 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1 20258761 JGOBJPWHLIPKOL-UHFFFAOYSA-N 453.873 5.555 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)COc3c(C)cc(C)cc3Br)sc2c1 20411555 GDNSNFJLVZJRQE-UHFFFAOYSA-N 491.407 5.650 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)N1c1ccc(F)cc1 20574022 RQNMGEADMRHSGC-QHCPKHFHSA-N 456.901 5.098 0 40 JKAB Cc1cccc(NC(=O)[C@H](C)SC2=Nc3ccccc3C3=N[C@@H](c4ccccc4)C(=O)N23)c1 21937434 DGUZGNMLWMZNFH-JTSKRJEESA-N 454.555 5.087 0 40 JKAB O=C(NCc1ccccc1)C1CCN([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1 22011473 BZDOERMTSNCGAO-MHZLTWQESA-N 451.570 5.120 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1 22311516 TUEPTCHYTFRFTE-HSZRJFAPSA-N 469.006 5.038 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccc(Cl)cc2)cc1 22320897 IMDYZBOVNPPDTR-XMMPIXPASA-N 469.006 5.038 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430443 RXMRBCXHMQTLEN-VWLOTQADSA-N 464.631 5.383 0 40 JKAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc(C(C)(C)C)cc1 22522667 AOOWEBIFVDIVJI-KRWDZBQOSA-N 471.022 5.929 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 22579769 YYIZCWHBOWUCGM-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cc3ccc(F)cc3Cl)n2)cc1OC 22740105 VSMCLUSUHALILL-UHFFFAOYSA-N 482.939 6.092 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cn3nc(C)c(Cl)c3C)n2)cc1OC 22740258 FWKHAQBAUWDSRZ-UHFFFAOYSA-N 482.968 5.224 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(OCc3ccccn3)c(OCC)c2)cc1OCC 24842633 BPKLFSZPNMSIEZ-LJQANCHMSA-N 464.562 5.348 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)c2ccncc12)c1ccccc1SCC(=O)N1CCCC1 26925622 BSZHNZOFJYHJLW-UHFFFAOYSA-N 474.630 5.192 0 40 JKAB CCOc1cc(CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2N2CCCCC2)ccc1C(=O)O 27626180 MHMMEOVDUOZDJA-SANMLTNESA-N 486.612 5.417 0 40 JKAB in-vitro O=C(O)c1cc(/C=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)nc2ccc(Br)cc12 28356698 RDNGZPXDKVCYIK-ONEGZZNKSA-N 489.152 7.433 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC[C@@H](C)C4)cc3)cc2)cc1C 30758413 PYNAKHMSGKNSBJ-HXUWFJFHSA-N 491.657 5.588 0 40 JKAB CCOc1ccc(-n2c(SCc3cc(=O)n4c(n3)sc3ccccc34)nc3ccccc32)cc1 32911077 WEBSUHRTXHQOFL-UHFFFAOYSA-N 484.606 5.939 0 40 JKAB COc1ccc(-c2nc(CC(=O)N[C@@H](COc3ccccc3F)c3ccccc3)cs2)cc1OC 32936668 IURPONVUAPKLFO-QFIPXVFZSA-N 492.572 5.445 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2ccc(NC(=O)C3CCCCC3)cc2s1 33000345 GIDIVLWZHXWRTD-INIZCTEOSA-N 465.644 5.885 0 40 JKAB C[C@@H]1Cc2cc(Br)cc3c(=O)c(C(=O)Nc4cccc(C(F)(F)F)c4)cn1c23 33089208 XPVROWUIVHCZQQ-SNVBAGLBSA-N 451.242 5.152 0 40 JKAB Cn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nc2cc(-c3ccccc3)sc2c1=O 33129061 ODJQDFBVUKVRHE-UHFFFAOYSA-N 466.975 5.658 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325831 BVQVHGXBPDOELA-QFIPXVFZSA-N 465.619 5.076 0 40 JKAB Clc1ccc(/C=C\c2nc3ccccc3nc2OCc2c(Cl)cccc2Cl)c(Cl)c1 36092277 WPXZHYJAJUVXKR-LUAWRHEFSA-N 476.190 7.993 0 40 JKAB OCCn1ncc2c1CCC[C@@H]2Nc1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12 36396656 NCMCGTBUQWIJDT-FQEVSTJZSA-N 468.586 5.099 0 40 JKAB NC(=O)COc1ccc(NC(=O)c2cc(-c3cccs3)n(-c3cc(Cl)cc(Cl)c3)n2)cc1 40060466 GFMHPCLUCIXWSL-UHFFFAOYSA-N 487.368 5.024 0 40 JKAB Cc1ccc(-c2ccc(OCC(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc2)cc1 40161423 OYGCEFBJRROANY-UHFFFAOYSA-N 486.593 5.505 0 40 JKAB COc1ccc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)o2)cc1Cl 45922584 NXZDIRZURKUJBK-UHFFFAOYSA-N 453.745 5.497 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)c1 46005331 HPGIACUROBELKD-UHFFFAOYSA-N 452.539 5.483 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NC5CCCCCCC5)C4)nc23)cc1 49421266 UDVMXXLBKNDEBR-FQEVSTJZSA-N 478.662 5.406 0 40 JKAB O=C(/C=C\c1ccccc1)Nc1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1 59483370 MEHHTLXYFCOBGO-MNDPQUGUSA-N 478.642 7.830 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 67689433 SENNDPYJICHBNN-UHFFFAOYSA-N 484.408 5.791 0 40 JKAB Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N1CSC[C@@H]1C(=O)Nc1ccccc1F 69532270 KNLKSUWTCILGAH-QGZVFWFLSA-N 461.971 5.065 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)C(=O)C[C@H]32)C1 70687991 CVKZWRTYHCDWTE-BJQKOOATSA-N 472.666 5.544 0 40 JKAB biogenic COC(=O)C[C@@H](c1ccc(Cl)cc1)c1oc(CSc2ccc(F)cc2F)cc(=O)c1O 96335887 RFDWHVLRPWAHMB-INIZCTEOSA-N 466.889 5.264 0 40 JKAB Cc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)C(F)(F)F)[C@H](c4ccccc4F)C3=C(O)C2)cc1 101469560 FPYYQBPCNSWULV-WXTAPIANSA-N 494.488 7.247 0 40 JKAB OC1=C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2cc(F)cc(F)c2)C[C@@H](c2cccc(Cl)c2)C1 102566784 GPHGXLSILFYCNP-WYRIXSBYSA-N 480.824 6.294 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\Nc3nc(-c4ccc(Cl)cc4)cs3)c3ccccc3C2=O)cc1C 103003986 QOVFTUUFDIJKRV-UCQKPKSFSA-N 485.996 6.720 0 40 JKAB CCCCOc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)CC)[C@@H](c4ccccc4)C3=C(O)C2)cc1 103137918 YWYQOCWZFKIAFN-BNHRFMORSA-N 494.635 7.826 0 40 JKAB COC(=O)[C@H]1[C@H]2C=C[C@@H]([C@@H]3C4=C(C)[C@@H](c5ccccc5)[C@@H](c5ccccc5)C(C)=C4[C@@H]23)[C@H]1C(=O)OC 104129423 ZWUYJPKIGUDCJA-KVMXJOOISA-N 480.604 5.841 0 40 JKAB Cc1noc([C@@H](C)OC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CCC3)n1 104640305 YGWLBLZTHOFNJD-PWDRBQJJSA-N 469.497 5.450 0 40 JKAB C[C@]12CC[C@H]3c4ccc(OCc5c(F)c(F)c(F)c(F)c5F)cc4CC[C@@H]3[C@H]1CCC2=O 105366284 YICMAVKYWQMGFT-APZSBWITSA-N 450.447 6.386 0 40 JKAB COc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccc(C)cc1 108929036 TVFGAWZPVVDWKP-UHFFFAOYSA-N 493.772 6.453 0 40 JKAB CCc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 113934243 OKFZSAHOFLUJAM-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](OC(=O)OCC(Cl)(Cl)Cl)CC[C@]3(C)[C@H]1CC2 118930562 YQFXSCDIUIHWDE-XVYLQWLCSA-N 451.862 7.311 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C 123344534 RRZITORCNOSKDV-QQVHLMLESA-N 490.681 5.708 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 138750158 ZTNDHUXMYGCPBN-UHFFFAOYSA-N 480.948 5.595 0 40 JKAB Cc1ccccc1N(CC(=O)N[C@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 216348740 FEPXZIVAGZDZGK-XMMPIXPASA-N 485.049 5.747 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222576634 PRCDGGGKDHUWGS-MUUNZHRXSA-N 486.656 5.403 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(F)cc4Br)o3)N21 222715029 LQRRRUOEDFSSKU-LVXYXVKQSA-N 472.383 6.223 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4ccccc4c3)ccc2C)c1 222771047 VXSPRPHPTYTSAK-UHFFFAOYSA-N 458.583 5.496 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(Cl)cc2Cl)cc1OC 223095528 FYHILWOXKGWQEY-UNOMPAQXSA-N 491.396 5.159 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223131791 UGOXQWSVLZNGQP-RUZDIDTESA-N 483.439 5.906 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 223420429 OJICMZAEHJCYMV-OAHLLOKOSA-N 471.812 5.359 0 40 JKAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223701106 RICIQBSCLNFWAK-LEWJYISDSA-N 474.007 5.015 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 223808707 VNNXPVHIQSCTLX-HSZRJFAPSA-N 461.071 5.605 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)c1 224037680 BTWUGJINXRDEDM-LOSJGSFVSA-N 499.548 5.034 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2sccc2C)ccc1NC(=O)C(C)C 224078229 MARBOQPGGKXQDH-RTWAWAEBSA-N 450.633 5.532 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)ccc1NC(=O)C(C)C 224088009 FRBWAKXLDIJFNR-CLJLJLNGSA-N 489.689 6.161 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 224354237 JMLZOTVKWSUOKO-RUZDIDTESA-N 497.010 5.413 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc3ccccc23)cc1COc1ccc(-c2ccccc2)cc1 224553697 MAQOGCBCZTXSFZ-UHFFFAOYSA-N 473.572 7.737 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@@H](C)C(=O)NC2CCCCC2)c1 224724363 VFLZIBCQMKKRDJ-QHCPKHFHSA-N 450.623 5.165 0 40 JKAB Cc1cccc(CN(C(=O)CCCOc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224810562 DGJRVZUMJXWMDD-MUUNZHRXSA-N 472.629 5.319 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1Cl 224948926 DACYJFRJTWAEAU-XZOQPEGZSA-N 461.978 5.106 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2sccc2C)ccc1NC(=O)C(C)(C)C 225091588 MXNMIJMBIFITOF-SFTDATJTSA-N 480.659 5.622 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 225125389 VQRORXIAIJADOD-HXUWFJFHSA-N 495.845 5.123 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 225152233 JSIPFWGRMFSHRN-SFHVURJKSA-N 477.045 5.579 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 225282166 ZNKNMKDDTRPTHM-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 225309871 GVDDGWWYONYGRM-GJZGRUSLSA-N 471.812 5.358 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1 225352715 OBEDMKRCEWVXMF-XMMPIXPASA-N 457.014 5.018 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 225397456 SLQDCISSAIPHNE-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 225614956 UOQFPZNMBSWNFB-INIZCTEOSA-N 483.461 5.177 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1 225677128 PQPVIZKGKZPVQN-FTJBHMTQSA-N 489.645 5.008 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 225722463 DRJHTZIGRQRSQJ-QVKFZJNVSA-N 469.840 5.911 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCCC3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(O)nc2c1 253500620 YUGXOPUKUJDEAS-BVAGGSTKSA-N 492.668 5.255 0 40 JKAB Cc1ncsc1-c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(F)c4)o3)C2)ccn1 257294249 QTEYLRVTHHHJAD-LJQANCHMSA-N 462.550 5.251 0 40 JKAB CC(C)[C@H]1C[C@@H]2CN(C(=O)c3cccc(Cn4ccnc4)c3)CC[C@@H]2O[C@@H]1c1ccc(F)cc1 257337049 YRDNQAIOMBQVSH-ZRIRBKMQSA-N 461.581 5.335 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 260717775 PNBNUQGABSMSGW-LEWJYISDSA-N 486.689 5.323 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(I)cc1 408547279 YFKNYVCYYLMHCF-UHFFFAOYSA-N 466.171 5.261 0 40 JKAB CCCc1nc(S/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)O)n[nH]1 408632538 RBDYDWXRVMOWFW-IWIPYMOSSA-N 468.582 6.131 0 40 JKAB COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc(Br)c1OC 408635192 XXEPCMJDNBJEOP-DHDCSXOGSA-N 497.754 5.388 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)C(=O)[C@@H]2C1 408685073 QBBHYKBKCFSPPP-UKILVPOCSA-N 466.537 5.885 0 40 JKAB CCc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 408719546 UBTKVVGWPSSZAP-GJVGYNRESA-N 461.561 5.575 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 408972716 VJWPDFBQFBIVHD-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4F)c(OC)c3)C(=O)O2)cc1 409004071 NXSLSLJMRVZOHE-KQWNVCNZSA-N 489.499 5.577 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc([C@H](C)Oc2ccc(Cl)cc2Cl)o1 409006784 LTTXYAGHDBCIFD-ZDUSSCGKSA-N 466.390 6.371 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)cc1 409010208 BFWXWUPMTGMAJW-UHFFFAOYSA-N 452.363 5.427 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)c2ccc(C)cc2)cc1 409027183 BQVXSPPYYBZKKX-UHFFFAOYSA-N 472.657 5.273 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccccc2)cc1 409102439 SWBZYVYFJIZJML-UHFFFAOYSA-N 483.424 6.534 0 40 JKAB O=C(O)c1ccc(COc2ccccc2/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1 409139531 AWGXSEVNHWSFTQ-HYARGMPZSA-N 451.544 5.580 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc2c(c1)-c1ccccc1C2=O 409176678 UTDDDIZUDKQTCW-MHZLTWQESA-N 452.893 6.332 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc23)C1=O 409229776 UXMPJXAKWOVZFP-KGENOOAVSA-N 465.347 5.484 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4c(C)cccc4C)C3=O)cc2)cc1 409234429 WNQDKOROYSVRNO-HAHDFKILSA-N 488.634 6.438 0 40 JKAB CSc1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 409327639 VMEKSIBIAUITFV-UHFFFAOYSA-N 481.426 5.549 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C2=O)c1 409346234 LKVJRVMJSJAJAP-OYKKKHCWSA-N 490.556 5.697 0 40 JKAB CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccccc4)ccc3O2)cc1 585267991 SYTMSIJMEUFGCT-GDLZYMKVSA-N 457.570 5.302 0 40 JKAB CCc1cccc2c(CN3CCC4(CCCCc5ccccc5OC[C@@H](C)NC4=O)CC3)c[nH]c12 643561890 DHTDLCXQZPUUBO-JOCHJYFZSA-N 473.661 5.623 0 40 JKAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)C3(c4ccc(C)cc4)CCOCC3)C2)n1 2037846331 WZRVBDFJWCSJKE-HSZRJFAPSA-N 470.613 5.520 0 40 JKAB C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@@]3(C)[C@H](O)C[C@]12C 2060999777 JLYBBRAAICDTIS-ATPMKHFBSA-N 476.742 5.471 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 848586 HXZGVHCBRADFSP-UHFFFAOYSA-N 483.252 5.791 0 40 JKAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)N[C@H](C)c2ccccc2)cc1 884106 CSAZWNBKOSZQEN-HXUWFJFHSA-N 471.626 5.483 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1OC 922418 DRNRZDMERKGYAI-VWLOTQADSA-N 498.670 5.593 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 1104531 IKKLKUSVVFXLES-UHFFFAOYSA-N 497.831 5.519 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1 1223730 XBQICBPTDAEFIJ-UHFFFAOYSA-N 484.503 5.449 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(C)cc2)cc1OC 1341621 GQFASWMPQYARFQ-SANMLTNESA-N 476.573 5.442 0 40 JKAB CCc1cc(I)ccc1NC(=S)NC(=O)c1ccc(C(C)C)cc1 1858187 QDTGBUYHXUOTCO-UHFFFAOYSA-N 452.361 5.104 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 2088138 FJYIKPGPJLMVMH-DGCLKSJQSA-N 494.848 6.529 0 40 JKAB CC1(C)Cc2nc3sc4c(SCc5ccc(Br)cc5)ncnc4c3cc2CO1 2193259 NARPLEUGGKDCGB-UHFFFAOYSA-N 472.433 6.146 0 40 JKAB COc1ccc(CCNc2ncnc3c2oc2nc(C(C)C)c4c(c23)CC(C)(C)OC4)cc1OC 2217260 MXBPZMGQNAGUNV-UHFFFAOYSA-N 476.577 5.418 0 40 JKAB COC(=O)c1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C3C(O)=Nc4ccccc4N32)cc1 2328161 RBZSEQLUEBEYDM-HSZRJFAPSA-N 463.497 5.209 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccc(Cl)cc3)c3nc4ccccc4nc23)cc1C 2344945 PUKZVSOAAHWVPC-UHFFFAOYSA-N 476.989 5.318 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccs4)[C@@H]3C2=O)cc1 2397458 ZJEZDPAHFJVQDT-VXNXHJTFSA-N 462.571 5.368 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccc(OC)cc2)cc1 2443623 SQEFKJANRPZRPU-UHFFFAOYSA-N 462.550 5.375 0 40 JKAB CCc1cc([C@H](c2ccc(Br)cc2)N2CCCCC2)c(NC(=O)c2ccccc2)s1 2551868 OYGVLFFWHOQMAE-QHCPKHFHSA-N 483.475 6.901 0 40 JKAB Cc1ccc(-n2c(SCc3nc4sc5c(c4c(=O)[nH]3)CCC5)nnc2-c2ccccc2F)cc1 2653004 AJKITCSZVWHDEW-UHFFFAOYSA-N 489.601 5.461 0 40 JKAB Fc1ccc(CNCc2nc(NCc3ccc(F)cc3)c3c4c(sc3n2)CCCC4)cc1 2661624 ABYMZBIEUKSEAF-UHFFFAOYSA-N 450.558 5.750 0 40 JKAB O=C(O)CCC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 2701477 CHAMKGHSJLIZEB-UHFFFAOYSA-N 457.505 5.072 0 40 JKAB COc1cccc(OCCOc2c(Cl)cc(/C=C3/N=C(c4ccccc4)OC3=O)cc2OC)c1 2985748 AXFGGVHCILDXNE-HYARGMPZSA-N 479.916 5.160 0 40 JKAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Cl)c1OCCOc1ccc(C)cc1 2987056 WJACJTZAJPHMEZ-PXLXIMEGSA-N 463.917 5.459 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n2)c(C)c1 3211769 OJSPMJSCZJGYSA-UHFFFAOYSA-N 491.638 5.813 0 40 JKAB COc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(SC)cc2OC)c2ccccc2)cc1Cl 3266426 GGRUSNFFDQHZQM-QFIPXVFZSA-N 471.962 5.616 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(c4ccccc4Cl)CC3)cc12 3282864 UPDNNGWCKORGGO-UHFFFAOYSA-N 471.413 5.665 0 40 JKAB CN(CC(=O)N1c2ccccc2Sc2ccccc21)S(=O)(=O)c1cc(Cl)ccc1Cl 3300399 SWLQYSMSCNMAEG-UHFFFAOYSA-N 479.410 5.443 0 40 JKAB CCOc1ccc(OCCSc2nnc(Cc3ccccc3)n2-c2ccc(OCC)cc2)cc1 3317293 PPXLLVZWSVZIOL-UHFFFAOYSA-N 475.614 5.827 0 40 JKAB Fc1ccccc1OCc1nnc(SCCOc2cccc(Cl)c2)n1-c1ccccc1 3327904 RTTSJKYVFZFLQQ-UHFFFAOYSA-N 455.942 5.810 0 40 JKAB Cc1ccc(Sc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3C)cc2)c(C)c1 3333568 JDCNIUNLFXHSPZ-UHFFFAOYSA-N 494.682 6.190 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)c1ccc(OC(F)F)cc1 3343458 SCTJQQCOOWGSGH-UHFFFAOYSA-N 461.509 6.166 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2cc3sc(=O)oc3c3ccccc23)cc1 3654048 YPORHNFBNVJMEP-UHFFFAOYSA-N 495.622 5.872 0 40 JKAB O=c1/c(=C\c2ccccc2OCc2ccc(Cl)c(Cl)c2)sc2nc3ccccc3n12 6460224 KCNSDTXSFXPEQL-CIAFOILYSA-N 453.350 5.343 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SCc3ccc(F)cc3Cl)c1C2 8589162 YLKHVJNZEHFXRP-UHFFFAOYSA-N 497.954 6.260 0 40 JKAB COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)C(C)=O 8725797 ALZUSDIVBJTYMB-IBGZPJMESA-N 459.571 5.592 0 40 JKAB CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cc(C)cc(C)c3)c2=O)OCCO4)cc1 8756920 WAOZJKBIVBKMAZ-UHFFFAOYSA-N 497.595 5.203 0 40 JKAB Cc1ccccc1CSc1nnc(-c2cccc(OCc3ccc(Cl)cc3Cl)c2)o1 8762356 RMLNVISDXGDIBJ-UHFFFAOYSA-N 457.382 7.223 0 40 JKAB O=C(CSc1nncn1-c1ccccc1)Nc1ncc(Cc2c(Cl)cccc2Cl)s1 8780340 JCHSLDNXYGHLAE-UHFFFAOYSA-N 476.414 5.352 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(Br)c1 8830988 CNJGRJWKDLMRSY-UHFFFAOYSA-N 466.360 5.062 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1cccc2c(Cl)cccc12 8833142 KPFZZCKLQOPTIW-UHFFFAOYSA-N 492.387 7.082 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc(Br)c1)N(Cc1cccnc1)C3=O 8846003 GXGFHCVNUOQNSQ-NRFANRHFSA-N 495.760 5.658 0 40 JKAB CCCCc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)cc1 8851969 IGSZHPYHDQJWMK-UHFFFAOYSA-N 457.596 5.537 0 40 JKAB Cc1ccc2nc(NC(=O)CSc3ccc(-c4sc(-c5cccnc5)nc4C)nn3)sc2c1 8875985 YXSAGTDWFNVRFN-UHFFFAOYSA-N 490.639 5.619 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)nc2c1 8899351 SUHQAUGYLMBGJU-UHFFFAOYSA-N 489.015 7.776 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c(F)c1F 8900878 KFZLYUXFTBXPAQ-UHFFFAOYSA-N 487.236 6.063 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3o2)cc1 8903105 CWUASMJYICGRGJ-UHFFFAOYSA-N 465.578 6.898 0 40 JKAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C(C)C)cc4)cc3)CC2)c1 8903356 DIXBSZZGJFAHAK-UHFFFAOYSA-N 487.600 5.042 0 40 JKAB CCC(=O)N(CC[C@H](c1ccccc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC)c(OC)c1 8964530 ZXQVVNPFDINXKH-HHHXNRCGSA-N 475.629 6.452 0 40 JKAB biogenic CC(=O)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3ccccc3N21 9009716 WUUTTWOYDXMEST-KPARNRDPSA-N 482.967 5.292 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ccc(N2CCCCC2)cc1 9111808 FFVPPTHMUUOZMG-UHFFFAOYSA-N 451.571 5.140 0 40 JKAB COc1ccc(-c2cncnc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2O)cc1 9129684 WVRRABITAFYKKO-UHFFFAOYSA-N 453.325 6.411 0 40 JKAB biogenic O=C(CN1CC[C@@]2(O)CCCC[C@@H]2[C@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl 9159292 JIJIPXXOLJEYFK-VEYWIMSWSA-N 477.388 5.029 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(Cl)c2C)cc1 9238054 POHCRIZQFUUEKP-FGZHOGPDSA-N 492.004 5.313 0 40 JKAB CCc1ccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccc(C)cc2)cc1 9295361 ZSIVHEMJYJDVDT-LOSJGSFVSA-N 485.613 5.126 0 40 JKAB Cc1ccc(NC(=O)C2=C(c3ccccc3)N=C(S)N[C@@H]2c2cccc(OC(C)C)c2)cc1 9304799 XROBCXQJNHJVLS-RUZDIDTESA-N 457.599 5.762 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2-c2ccc(Cl)cc2)c1 9307577 DZLYKXRRYHBGKQ-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1ccc(F)c(Cl)c1 9308109 ZQKNVHXNUTZHGF-UHFFFAOYSA-N 460.893 5.249 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccc(Cl)cc2)c1 9309390 FUZPZPJKOAJSSP-UHFFFAOYSA-N 493.032 6.252 0 40 JKAB COc1ccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccccc4)[C@@H](c4ccccc4)N23)cc1 9310063 LODFHIIWBUFOCN-DZCVBQROSA-N 462.618 7.675 0 40 JKAB COc1cc(/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1cccc(Cl)c1 9383374 SQSODUMIBLHGLD-UCCVUAKISA-N 489.015 5.955 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4o3)[C@H](c3ccc(OC)cc3)C2)cc1 9444003 MYZXOJMVXCFXIR-QHCPKHFHSA-N 473.554 5.315 0 40 JKAB Cc1ccc2nc(NC(=O)CSc3ncnc4c3cnn4-c3ccc(Cl)cc3)sc2c1 9517683 QAVYZAYACQHLSC-UHFFFAOYSA-N 466.979 5.118 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N1CCC[C@H]2CCCC[C@H]21 9550138 WLDPPKDIZNSGHV-VQIMIIECSA-N 461.031 5.119 0 40 JKAB COc1ccccc1[C@H](CC(=O)NCC[C@H](c1ccccc1)c1ccco1)c1ccc(OC(C)C)cc1 9556266 SVAJLNGAFFKFGW-XRKRLSELSA-N 497.635 6.936 0 40 JKAB biogenic COc1cc(NC(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)cc(OC)c1 9578102 KJCCZYWCECFKPJ-UHFFFAOYSA-N 484.628 5.385 0 40 JKAB Cc1cccc(-c2nnc(S[C@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)n2Cc2ccco2)c1 9595305 OEXCNWOODGWHRJ-ZWKOTPCHSA-N 464.566 5.392 0 40 JKAB CCC1=Nc2ccccc2N=C(NC(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 9614632 BLECUPPXUZOURT-RUZDIDTESA-N 457.530 5.452 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(Br)c2)n2nc(-c3ccco3)nc2N1 9637132 OCFFSYWJEULGIL-HXUWFJFHSA-N 476.334 5.228 0 40 JKAB O=c1/c(=C/c2cc(Cl)cc(Cl)c2OCc2ccccc2Cl)sc2nc3ccccc3n12 9730606 FSCWDCBURUBSQP-JMIUGGIZSA-N 487.795 5.996 0 40 JKAB CC(C)C[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)c1ccccc1 9884527 TUZGQWLIKQUAEQ-XZOQPEGZSA-N 482.625 5.259 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(-c4ccco4)n3C3CCCCC3)cs2)cc1OC 10014877 SZLXMBNTSOECSW-UHFFFAOYSA-N 482.631 6.476 0 40 JKAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccccc1Oc1ccccc1)S(C)(=O)=O 10326547 XLYQXDCQYGBQCI-KRWDZBQOSA-N 458.967 5.234 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1 10332242 QYHUIRZTCICEBX-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCSC1CCCCC1 11120800 HEPGYUGWUYCOCE-UHFFFAOYSA-N 472.676 5.168 0 40 JKAB Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)Nc4c(C)cc(C)cc4C)sc3n2)cc1 12250059 XIAHPQGANKSJMC-UHFFFAOYSA-N 467.594 7.291 0 40 JKAB O=C(N(Cc1ccccc1)C1(C(=O)Nc2ccccc2)CCCCC1)C12CC3CC(CC(C3)C1)C2 12312193 SNEFWKJTJPZVKC-UHFFFAOYSA-N 470.657 6.573 0 40 JKAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)C1c2ccccc2Oc2ccccc21 12546725 DAWCILLVDPTXLR-UHFFFAOYSA-N 467.525 5.423 0 40 JKAB C[C@@H](OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)Nc1ccc2c(c1)OCO2 12567103 FWBXOZSFPSPSEN-MRXNPFEDSA-N 469.578 5.219 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C(=O)NC3CC3)c3ccccc3)n2-c2ccc(OC)cc2)cc1 12632960 GAKLLVNEBYQZHV-XMMPIXPASA-N 486.597 5.064 0 40 JKAB Cc1ccc([C@@H](C(=O)NCc2cccs2)N(C(=O)c2cccs2)c2cccc(C)c2)cc1 12635741 RJVVYCAKGMPRBS-DEOSSOPVSA-N 460.624 6.131 0 40 JKAB CCc1ccccc1N(C(=O)c1cccs1)[C@H](C(=O)NCc1cccs1)c1ccc(C)cc1 12635771 JMOOIZZVDYPRPQ-VWLOTQADSA-N 474.651 6.385 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCCOc3ccccc3Cl)n2-c2ccccc2)cc1 12690061 RLRAFLRJWXTILA-UHFFFAOYSA-N 464.034 7.056 0 40 JKAB O=C(COc1ccccc1C(=O)Nc1ccccc1)N[C@H](c1ccc(F)cc1)c1cccs1 12800754 YDGWPVDTEVFQPE-RUZDIDTESA-N 460.530 5.424 0 40 JKAB COc1ccccc1[C@H]1CN2C(=O)N(c3ccccc3Cl)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12877964 KROKLGCVFSQFNG-CLYVBNDRSA-N 471.944 5.659 0 40 JKAB biogenic CN(Cc1cccc(F)c1)C(=O)COc1ccc(-c2ccc(I)cc2)cc1 13026707 ITJKTWMIYJHUCJ-UHFFFAOYSA-N 475.301 5.135 0 40 JKAB O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 13040910 VWCRXUIOJJXVBK-UHFFFAOYSA-N 474.944 5.497 0 40 JKAB Cc1cc(-c2csc(NC(=O)C(c3ccccc3)c3ccccc3)n2)c(C)n1C[C@@H]1CCCO1 13060006 WKJFRZHQPHNATK-QHCPKHFHSA-N 471.626 6.178 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)c(C)n1CC(F)(F)F 13112277 OTZYMFFGSCDUQP-CYBMUJFWSA-N 457.449 5.304 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1 13112374 SIDXLBCQRCGSIR-DEOSSOPVSA-N 470.598 6.016 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)n2)c1 13112962 AOUJDRXNXXOQIC-UHFFFAOYSA-N 499.643 5.213 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1nnc(-c2ccccc2)s1 13426571 TZNQQPRROREHOH-UHFFFAOYSA-N 477.619 5.095 0 40 JKAB CCOC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 13497661 OUOASWXFIZRPRF-XMMPIXPASA-N 496.654 5.362 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C3(c4nnnn4C4CCCCC4)CCCC3)cc2c1 13501238 NMSYDTCTQFILER-UHFFFAOYSA-N 486.620 5.393 0 40 JKAB Cc1ccc(CN(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2Cl)cc1 13502088 SRSNSUIZQHAYPL-SANMLTNESA-N 476.020 5.876 0 40 JKAB Cc1nn2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)nnc2c1-c1ccc(Cl)cc1 13635599 HBEXKUOJGPXUOI-UHFFFAOYSA-N 469.932 6.106 0 40 JKAB C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(C(C)(C)C)cc1 13667552 XAYKGDBKTQUDAM-IBGZPJMESA-N 468.594 5.196 0 40 JKAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc(C(C)(C)C)cc1 13669664 BWNMAOLUZUYESE-QGZVFWFLSA-N 463.043 5.303 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1OC 13839693 KUZBXHZMGOIGBV-UHFFFAOYSA-N 455.352 5.992 0 40 JKAB CC(=O)Nc1ccc(C2=N/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C(=O)O2)cc1 13926421 VIDVPTBMSYCRBO-UNOMPAQXSA-N 451.276 5.012 0 40 JKAB CC(C)CCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 13942476 OYJFDEKYZJXXIS-SANMLTNESA-N 463.408 7.733 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)ccc1Cl 14155286 NARVXILBRKXISV-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1cccc2c(Cl)cccc12 14269809 FFJONLSJURJTEF-UHFFFAOYSA-N 457.942 6.428 0 40 JKAB CC(C)(C)[C@H]1CCc2nc3sc(C(=O)Nc4c(F)cc(F)cc4Br)c(N)c3cc2C1 15277069 INHXOIQVPGOCEP-NSHDSACASA-N 494.405 6.323 0 40 JKAB COC(=O)c1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)ccc1Cl 15659608 AEFJZCWEAUHHPH-BKJLSBSTSA-N 495.962 5.550 0 40 JKAB O=C(COc1ccccc1Cc1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 15912187 XEWJZEZPDOVKLK-RUZDIDTESA-N 470.956 6.281 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)CN3CCC(C)CC3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 15946540 LIPSWLHJIRZNQG-LJQANCHMSA-N 497.705 5.830 0 40 JKAB CC(=O)N1N=C(c2cccc3ccccc23)O[C@H]1c1ccccc1OCc1cccc2ccccc12 16157530 MPLDGGMNQSRVRP-HKBQPEDESA-N 472.544 6.811 0 40 JKAB Cc1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc(-c2nc3ncccc3o2)c1O 16269595 VXGCGPSSVSCPRF-UHFFFAOYSA-N 470.337 6.678 0 40 JKAB Cc1cccc(-n2c(-c3ccc(Cl)cc3Cl)nn(CC(=O)NC3CCCCC3)c2=S)c1 16769784 VDDNDLOLVAPCAZ-UHFFFAOYSA-N 475.445 6.134 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)CCc3ccccc3)c2-c2nc3ccccc3s2)C1 16890364 BMJFFZBNOGXEHX-UHFFFAOYSA-N 461.612 5.501 0 40 JKAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)c(OC)c1 18100081 YCKZIYVRIPZFNG-ZLNRFVROSA-N 499.350 5.062 0 40 JKAB COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OCc1ccc(Cl)c(Cl)c1 19842941 ZFRLCASTHKHIHT-UHFFFAOYSA-N 489.359 5.235 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 19855531 AQAFAIGNGHGETR-UHFFFAOYSA-N 460.555 5.073 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 20456952 LPODYQJVTIOJHX-WINIVTDRSA-N 460.599 5.351 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c(C)c1 20457206 QRZYHSVEUHWURA-MJGOQNOKSA-N 483.461 5.029 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cnc2scc(-c3ccccc3)n2c1=O 20767848 ZXSHYVYFTPJNPA-UHFFFAOYSA-N 485.952 5.560 0 40 JKAB COc1ccc([C@H](NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2)cc1 21830947 FNIXUHOJXILZLD-RUZDIDTESA-N 462.977 5.107 0 40 JKAB S=c1[nH]nc(-c2ccncc2)n1NCc1cccc(OCc2ccc(Cl)cc2Cl)c1 22110839 DEBDDUZKWBGUNQ-UHFFFAOYSA-N 458.374 5.632 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4cc(C)cc(C)c4)cc3n2)cc1 22564520 LRCANABWTCREAK-UHFFFAOYSA-N 457.578 5.209 0 40 JKAB C[C@@H]1CN(CCCCOC(=O)Nc2ccc(Cl)cc2)CCN1C(c1ccccc1)c1ccccc1 22584230 QNNZRKNZDUMJLT-HSZRJFAPSA-N 492.063 6.464 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(C)c(NC(=O)COc4ccc([C@H](C)CC)cc4)c3)nc2c1 22706840 OCLWFEPABNTSCV-UXHICEINSA-N 470.613 7.848 0 40 JKAB Cc1ccc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(C)cc3)c2Br)cc1 22707980 PVUPGPWJYAQTHA-UHFFFAOYSA-N 472.213 7.892 0 40 JKAB CCOc1ccc2nc(NC(=O)Cc3c(C)nc(S[C@H](C)c4ccccc4)nc3O)sc2c1 23138722 HGHQOBNCXCAKPX-OAHLLOKOSA-N 480.615 5.534 0 40 JKAB Cc1ccc(Cl)cc1N1CCN([C@@H](c2cccc(C(F)(F)F)c2)c2nnnn2C(C)(C)C)CC1 26438914 RQAGQGXQQDEKCB-NRFANRHFSA-N 492.977 5.320 0 40 JKAB CCOC(=O)c1c(N[C@H](NC(=O)COc2ccccc2C)C(Cl)(Cl)Cl)sc(C)c1C 27016627 VWNXWWFVVWHAIZ-IBGZPJMESA-N 493.840 5.153 0 40 JKAB CN(Cc1nc(O)c2oc3ccccc3c2n1)Cc1cn(-c2ccccc2)nc1-c1ccccc1 28728418 ZADFGPUZIHEUBP-UHFFFAOYSA-N 461.525 5.566 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 32114644 VQSRYGHAUOSGNJ-QGZVFWFLSA-N 470.956 7.731 0 40 JKAB O=C(CSc1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2o1)Nc1ccc(F)cc1 32741655 YUGAPLVBWOKYGS-UHFFFAOYSA-N 491.953 5.152 0 40 JKAB C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl)c1ccc(F)cc1 32960984 AHTRQDXKHZYAHM-UPCLLVRISA-N 463.940 5.179 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1 33010739 LQWOHNSTBZATKQ-UHFFFAOYSA-N 486.641 5.105 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(Cl)c(C)c3)CC2=O)cc1 33025758 TYASXWGHTDYESS-RBBKRZOGSA-N 490.003 5.267 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2C)c1 33617827 KDDZZCMTDSKTCE-UHFFFAOYSA-N 486.593 6.457 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1)c1sc2cc(Cl)ccc2c1Cl 33632365 GESIWMHIULUFSP-UHFFFAOYSA-N 499.404 6.538 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(O[C@H](C)CC)c(OC)c3)C(O)=NC2=S)cc1 33788881 OPTLRXLSANMUTK-XWAFYUISSA-N 488.993 5.596 0 40 JKAB O=C(C[C@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)OCc1ccccc1 34705273 SIUKCNKSBCNLAT-SSEXGKCCSA-N 493.603 5.934 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1sc2cc(Cl)ccc2c1Cl 35080349 IAPCRUYXSQTRMH-UHFFFAOYSA-N 466.415 5.172 0 40 JKAB CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccc(Cl)cc45)ccc32)c1-c1ccccc1 40388408 ZOYGRBYJJFTDNW-UHFFFAOYSA-N 468.948 5.046 0 40 JKAB Cc1cc2nc(CSc3ccccc3NC(=O)Nc3ccc(C)c(Cl)c3)cc(=O)n2o1 41089687 BHBCAQKBZIUQHF-UHFFFAOYSA-N 454.939 5.494 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 44900184 YBHAQBLKSDDFDD-SANMLTNESA-N 494.657 5.411 0 40 JKAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1CSc1nc(O)cc(-c2ccc(Cl)cc2)n1 45924695 TYPNIQQKSRQWFA-UHFFFAOYSA-N 467.978 6.546 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421201 FFHAUUYEASUADS-KNQAVFIVSA-N 486.641 5.006 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Cl)nc3ccsc3c2=O)c(C)c1 57488580 GCOZWLPKTYBNCJ-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)c(C)c1 57489454 WOOVPNMHMWXKIN-UHFFFAOYSA-N 467.591 5.551 0 40 JKAB Cc1c(C(=O)O)sc2nc(SCC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nc(N)c12 67207076 FGOFXRROFDMXQR-UHFFFAOYSA-N 487.647 5.556 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1ccc(F)c(Cl)c1 67217649 OVHPNGKBUTYNEF-UHFFFAOYSA-N 481.908 5.249 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)NCCc2cccs2)n1-c1ccc(Cl)cc1 69873230 HALLMHGFNDVDNE-MRXNPFEDSA-N 499.061 5.497 0 40 JKAB O=C(NCc1ccc(Cn2cccn2)cc1)Nc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F 71853381 YKQBXJMLIDXBKB-UHFFFAOYSA-N 493.489 5.524 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)ccc4sc(-n5nc(C)cc5C)nc34)CC2)cc1 72230148 HZXUAXFWRYLRNP-UHFFFAOYSA-N 466.010 5.023 0 40 JKAB Cc1c(Br)c(N)c(Br)c2nc(-c3ccccc3Br)oc12 73639506 JZRYCRWRIJRDNX-UHFFFAOYSA-N 460.951 5.673 0 40 JKAB CCc1sc(-c2nnc(CSc3nnc(-c4ccoc4C)n3Cc3ccccc3)o2)cc1C 89280329 UGESRLAFYPTNLS-UHFFFAOYSA-N 477.615 6.169 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C 95869694 MMDZLOYYVBYGCO-JTSZXDJESA-N 456.677 8.401 0 40 JKAB COc1ccc([C@H]2c3c(ncn(CCCn4ccnc4)c3=N)Oc3ccc4ccccc4c32)cc1 101127724 JVHGNSYJBUTXMS-XMMPIXPASA-N 463.541 5.097 0 40 JKAB C[C@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SC[C@H](O)c1ccccc1 102891168 MZFWZNQBKZTBII-QVVZFLMLSA-N 467.610 5.819 0 40 JKAB Cc1ccc(C)c(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(O)cc2)CC3)c1 103140818 XDKFSLOHLCQNIA-PGMHBOJBSA-N 463.533 6.084 0 40 JKAB Fc1ccccc1COc1ccc(Br)cc1CNc1ccc(Cl)cc1Cl 106971317 VYFVIHDQPGHUPN-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 222501226 LDHWQYAKXISNDF-QHCPKHFHSA-N 461.071 5.853 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222541868 GMWKZRYFSGOIAL-GDLZYMKVSA-N 470.657 5.567 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 222556945 BANMETHVJZRSCN-NRFANRHFSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 222600741 AMFUBYBGANKUIT-NRFANRHFSA-N 451.007 5.044 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2cccc3ccccc23)cc1)c1cccc(Cl)c1 222854453 IXFOOHNNEABKRW-UHFFFAOYSA-N 479.001 5.389 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223316292 HZSHDGQCGQMVPZ-IBGZPJMESA-N 471.812 5.196 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 223317674 RZNSQQDYIBHZOV-YWEHKCAJSA-N 488.697 5.783 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)ccc2C)c1 223427693 UCDJUVOJKIKQLE-JOCHJYFZSA-N 464.631 5.829 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 223514932 YDZRKBCGHRAHQW-IBGZPJMESA-N 451.032 5.176 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2cccc(C(F)(F)F)c2)cc1 223581312 ZKGGDFSPCOBKBM-LJQANCHMSA-N 490.547 5.129 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223662183 KBWFKKCWMLYCDF-JOCHJYFZSA-N 475.029 5.066 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 224012507 WCZDSVUHHLRCEZ-HNNXBMFYSA-N 451.369 5.151 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n(-c2ccccc2)c1C 224035314 IMLDILFRBRQAQF-RRPNLBNLSA-N 482.609 5.703 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1Cl 224039159 CZHQWXOLDBCORW-PMACEKPBSA-N 480.442 5.652 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224108021 SRZOBUIKFJSWLJ-SFHVURJKSA-N 459.428 5.022 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 224249385 CWDMJDUGUFLZLG-DNQXCXABSA-N 480.420 7.134 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)o1 224255368 DOFPFQDCSFAFPI-JWQCQUIFSA-N 469.566 5.614 0 40 JKAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1cccc2ccccc12 224299490 KDDAWGDKDQFMTF-UHFFFAOYSA-N 471.553 5.417 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224415100 HFSUGJODEFXOPO-AREMUKBSSA-N 490.619 5.376 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224473935 DIAXOSUYCZFUTD-RPBOFIJWSA-N 475.017 6.102 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC 224491102 JXIPUSMHZURJLX-NRFANRHFSA-N 493.431 5.247 0 40 JKAB Cc1cccc(CN(C(=O)CCSCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224724472 WIQMNDGUSCZRIL-QFIPXVFZSA-N 452.664 5.485 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224788370 JCRKWZMSKQUYRJ-LJAQVGFWSA-N 498.667 5.888 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 224914531 RZRAYVNADFJKHT-HNNXBMFYSA-N 487.880 6.073 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)ccc1Br 224920594 XMRLXKOXQXWFDA-LEWJYISDSA-N 455.425 5.712 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2C)cc1C 224930511 BHHCOGZMUCWPSF-UHFFFAOYSA-N 476.520 5.361 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)ccc1Br 224944032 IGOMTOMZCMNGDX-GOTSBHOMSA-N 481.463 6.246 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 225090503 VLNZQGUGPPKPNA-SANMLTNESA-N 497.466 6.091 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225150182 XWKRBYYIPNAMFJ-INIZCTEOSA-N 465.396 5.541 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225335240 ABMDGEWSIOQSDZ-IRXDYDNUSA-N 499.866 5.974 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)n1-c1cccnc1 225340105 LJAGGNBRQIAEEU-IZZNHLLZSA-N 469.614 5.540 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 225360410 XCLABLNZQXIABI-MHZLTWQESA-N 477.048 5.747 0 40 JKAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Cl)c1)Nc1ccccc1 225500174 DFKRJJOZPYLLMZ-RPBOFIJWSA-N 488.016 5.137 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)COc2ccc3ccccc3c2Br)c2ccccc2O1 225510041 HIVPFMXJQINPTR-HXUWFJFHSA-N 468.391 6.180 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 225626960 DKWFBUIHLYQYIY-HXUWFJFHSA-N 497.466 6.457 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1cccc(OCc2ccccc2Cl)c1 225776970 SIHBHQWWKPKAAM-UHFFFAOYSA-N 480.844 6.889 0 40 JKAB C[C@@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225978969 WKUPJVFGLCPRDT-MRXNPFEDSA-N 462.038 5.446 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)Cc2ccc(Cl)cc2Cl)cc1 226028362 OCBAPUZWNDAOIJ-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccc(Br)cc2Br)o1 227144756 WUFPLBZEXCHGKB-UHFFFAOYSA-N 450.130 5.615 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)c1ccccc1 245242019 WXPROVOMHYNFTO-FFICUFDVSA-N 498.663 7.400 0 40 JKAB C[C@H](OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 245265319 FXGYCEHJUKBNQH-CXJSAQCFSA-N 488.600 6.231 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C=C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 253617504 RHWCHIRIOBZLHF-RERAUANGSA-N 488.665 5.484 0 40 JKAB CCN(C(=O)C1(c2ccccc2)CCCCC1)[C@H]1C[C@H](c2ccccc2)OC2(CCNCC2)C1 257278258 OBNKQYJOQKUUAE-RRPNLBNLSA-N 460.662 5.780 0 40 JKAB Cc1nc(-c2ccccc2F)sc1C(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257296489 RDBUKKBKDAWEGC-OAQYLSRUSA-N 465.525 5.953 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(C)cccc2CC)cc1NC(=O)c1ccccc1F 408557427 MRLVQCJBJGSLCS-UHFFFAOYSA-N 456.539 5.148 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc2C)c1 408624679 RCVNAYVBKPRCGQ-UHFFFAOYSA-N 452.620 5.111 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408635650 GPSKDXRVDTYJKD-UHFFFAOYSA-N 486.874 5.859 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc4ccccc34)nn2-c2ccc(Br)cc2)c1 408697166 FLXQPEPRKGDWLH-UHFFFAOYSA-N 483.369 6.411 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 408698669 RCYMQYYXLIBZOV-UHFFFAOYSA-N 487.318 5.650 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(Cl)cc2)c1 408699369 TWLQCVPXFWSVDD-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(O)c(Br)c2)C1=O 408803711 SKJTUJPBXAVMAZ-APUJPAGKSA-N 472.428 6.209 0 40 JKAB C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409024897 IULYDPLQVQBWOS-HNNXBMFYSA-N 479.385 5.579 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Cl)c1OCc1ccccc1F 409085594 DVZLNDLVOPSUQW-VXLYETTFSA-N 493.940 5.055 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)NCc2ccccc2)c1C 409121174 WUSLDKUIFJBMCL-UHFFFAOYSA-N 491.396 5.722 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(C)c2)C1=O 409130870 VHBZCLWKOISWFR-XDHOZWIPSA-N 462.365 5.019 0 40 JKAB CC(C)(C)c1ccc(C2=N/C(=C\c3cccc(OCc4cccc5ccccc45)c3)C(=O)O2)cc1 409179615 SBIQEQSBIPGWRW-USHMODERSA-N 461.561 7.061 0 40 JKAB Cc1ccc(OCc2ccc(C(=O)O[C@H](C(=O)c3ccc(C)c(C)c3)c3ccccc3)cc2)cc1 409181741 FPKWHMLIGRBKCD-PMERELPUSA-N 464.561 6.972 0 40 JKAB Cc1nc(S/C(=C\c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C(=O)O)n[nH]1 409188674 JOVZWOXZEVKAKK-BWAHOGKJSA-N 478.577 6.456 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409340760 ASUKORYVLFJDKE-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1C 409356640 GRQBOJRJEXWXJU-UHFFFAOYSA-N 485.824 5.702 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(C(C)(C)C)cc2)O3)cc1 585268053 VCKROOGYFNBUKG-WJOKGBTCSA-N 485.624 5.956 0 40 JKAB Fc1ccccc1CN1CCOc2ccccc2CCCCC2(CCN(Cc3ccccc3)CC2)C1 643578690 GCZFRZYMAKCDHC-UHFFFAOYSA-N 486.675 6.716 0 40 JKAB O=C(NCc1cccnc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 866852 NAAMWXVWGCFBEP-DOTOQJQBSA-N 470.282 5.175 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccccc2)c1C 923522 PVYIGHOZFRTPQX-UHFFFAOYSA-N 475.593 5.425 0 40 JKAB Nc1c(C(=O)NCC(c2ccccc2)c2ccccc2)sc2nc(-c3ccncc3)ccc12 1026465 BAHAPTMMTUYASU-UHFFFAOYSA-N 450.567 5.502 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 1311621 DYDPETOPZMWDMR-IBGZPJMESA-N 463.603 5.140 0 40 JKAB CCOc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)cc1 1332151 MWEMYOJFCCSYRM-AREMUKBSSA-N 484.531 5.350 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1cccs1)C(=O)Cc1c[nH]c2ccccc12 1336050 DPQQTKMYHWFXGH-SANMLTNESA-N 491.682 6.052 0 40 JKAB O=C(COc1cc(Cl)c(Cl)cc1Cl)OCCOc1cc(Cl)c(Cl)cc1Cl 1747413 MOEDSDMBBHFCHT-UHFFFAOYSA-N 478.970 6.608 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)C[C@H](C(C)C)OC3 1820334 IKGPLDOVLZAKLG-HXUWFJFHSA-N 456.677 6.525 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)c1 1830062 AJUSDEWQKXGRKL-UHFFFAOYSA-N 496.057 6.019 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3ccc(F)cc3Cl)cc12 2107262 RHHQPLJEMRKAGD-UHFFFAOYSA-N 454.881 6.657 0 40 JKAB biogenic CC(C)(C)[C@H]1CCc2nc3sc(C(=O)N4c5ccccc5Sc5ccccc54)c(N)c3cc2C1 2151669 SNJGCFLNHMOHHF-KRWDZBQOSA-N 485.678 7.473 0 40 JKAB O=C(Nc1ccccc1)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccccc4)nn13)CCCC2 2246524 ADZDMLIQAGUXGZ-UHFFFAOYSA-N 466.972 6.712 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(C(C)(C)C)cc3)n(-c3ccccc3)nc(C)c2=O)cc1 2324626 JQWJLOPLQMXGDR-UHFFFAOYSA-N 467.569 5.766 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)N(C)C)cc1 2615952 DWUOZZCQXNJLAA-OAQYLSRUSA-N 469.010 5.090 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccccc4)nnc23)cc1 2651760 OXKAAJOEUHEZAC-GOSISDBHSA-N 483.597 5.278 0 40 JKAB Cc1ccc(NC(=O)CSCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)cc1C 2651788 SXQUDKFKPFOJAT-VWLOTQADSA-N 498.442 6.546 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(C(F)(F)F)cc1 2799490 DRRYHMNJVUIQBG-GFCCVEGCSA-N 471.426 6.301 0 40 JKAB Cn1nc(CSc2ccc(Cl)cc2)c(CSc2ccc(Br)cc2)c1Cl 3105791 PWHSXVGBBIXVCX-UHFFFAOYSA-N 474.276 7.074 0 40 JKAB CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cc(C)c(Cl)cc2OC)c1CC 3308912 RLECRHAITSAOHK-UHFFFAOYSA-N 454.954 5.516 0 40 JKAB CC(C)[C@@H](C)NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 3427818 QWHMJBIAUWXOFO-OAHLLOKOSA-N 465.461 5.466 0 40 JKAB CC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(SCc5ccccc5)ncnc4c23)CO1 3628060 FQBWQRZICBFDTP-UHFFFAOYSA-N 469.635 7.050 0 40 JKAB C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(Nc4ccc(C(F)(F)F)cc4)nc3[C@@H](C)[C@H]21 3839892 ZSOOWWZZMDBQRX-CXWDKBBJSA-N 450.526 6.159 0 40 JKAB biogenic,in-vitro O=C(NCCN(C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 5663022 GIFDGBKUYWJUCO-UHFFFAOYSA-N 478.652 5.708 0 40 JKAB Cc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccco2)c(C)c1 6195523 ZJJCMFFWFCNFTC-UHFFFAOYSA-N 472.574 5.491 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1ccccc1Cl 6860746 BWHNHIROBWMTEQ-UHFFFAOYSA-N 476.989 5.580 0 40 JKAB COCCCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nc2ccccc2c1=O 6904649 NYOZLCYHPRRYEP-UHFFFAOYSA-N 471.667 5.019 0 40 JKAB COc1ccc(/C=C/C2=NN(c3ccc(Cl)cc3)[C@H](c3ccc(OC)c(OC)c3)C2)cc1OC 8431544 AXWKLBSUJGOQGC-CRAXIPPQSA-N 478.976 6.395 0 40 JKAB C[C@H](NC(=O)c1sc2nc(C34CC5CC(CC(C5)C3)C4)ccc2c1N)C12CC3CC(CC(C3)C1)C2 8450980 HMRTYPNYKWLPPM-OASQLQALSA-N 489.729 6.681 0 40 JKAB O=C(COc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1 8586706 ZVJZMPRGIKHEDZ-UHFFFAOYSA-N 490.556 5.239 0 40 JKAB Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)c2ccc(N(C)C)cc2)C1 8624239 YJHKAQYFFOAIRW-ISKFKSNPSA-N 456.634 5.695 0 40 JKAB biogenic,in-vitro Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc(Cl)c1)N(Cc1cccnc1)C3=O 8664909 GBBDZRWCDPKHBN-NRFANRHFSA-N 451.309 5.549 0 40 JKAB CCOc1ccc2nc(O)c(CN(Cc3ccco3)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 8772700 SSOOSECFKIBWPH-AREMUKBSSA-N 498.587 5.120 0 40 JKAB CSc1ccccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(Cl)cc2)n1 8852496 XXWAAIKNBYPINU-UHFFFAOYSA-N 464.037 5.430 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(OC(F)F)c(Cl)c4)CC3)c2c1C 8883057 DYAMDKJWWVRIQW-UHFFFAOYSA-N 466.941 5.418 0 40 JKAB CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccccc1C(=O)Nc1cccc(Cl)c1 9015802 VPYGYBBGIVOKPH-UHFFFAOYSA-N 490.951 5.105 0 40 JKAB O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(Cl)cc1Cl 9190425 AUJMKNDBYCUHNE-UHFFFAOYSA-N 476.776 5.508 0 40 JKAB O=C(Nc1ccccc1Cl)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238317 SJSNOINIHIZQNB-VQTJNVASSA-N 465.941 5.135 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccccc2SCc2ccccc2)s1 9272377 HPMDTIWSBYSSCB-UHFFFAOYSA-N 452.992 6.795 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 9282770 SEXSNDLCYBAUBR-MUUNZHRXSA-N 496.607 6.822 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1C 9295278 NLDOVNZUQNFPEK-RPWUZVMVSA-N 489.576 5.011 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccc(Cl)cc2)cc1 9309278 DZKHCZWRWXEIMP-UHFFFAOYSA-N 468.941 5.466 0 40 JKAB Cc1nccn1C[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 9311078 IZLSVFZDYRUMLA-SANMLTNESA-N 457.577 6.695 0 40 JKAB O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)N1CCc2ccccc2C1 9328761 CNNUVJVLKDAAPO-UHFFFAOYSA-N 478.401 5.065 0 40 JKAB CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc(Cl)cc1Cl 9328931 VMXCALOLRYPRCK-LLVKDONJSA-N 456.424 5.464 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc(Br)c(C(=O)c3ccccc3Cl)c2)cc1 9368424 VXYUTGSOCPBGOU-UHFFFAOYSA-N 472.766 6.373 0 40 JKAB CCOc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccco3)cc2c1 9374669 KCNBKXXWSRBYMH-QHCPKHFHSA-N 459.933 6.180 0 40 JKAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)c1 9459560 JEYXKUPWJKFEMB-QPPBQGQZSA-N 471.663 5.225 0 40 JKAB CCCCCCSc1nnc2n(CCCCCC)c3c(c(=O)n12)C(C)(C)Cc1ccccc1-3 9461498 HYHUUCLIFFMLGX-UHFFFAOYSA-N 466.695 6.644 0 40 JKAB Cc1cc(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2c1 9499117 XNTARCWTCIAODF-UHFFFAOYSA-N 455.772 7.731 0 40 JKAB CC(C)CCn1c(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)nc2ccccc2c1=O 9514873 FHJUDBMUIQWAOE-QGZVFWFLSA-N 480.659 5.364 0 40 JKAB COCc1c(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)oc2ccccc12 9595284 BFYLUTIQNNZJNZ-SANMLTNESA-N 457.526 5.384 0 40 JKAB C[C@H](Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1nnc(-c2cccs2)o1 9729197 YYHHPFBWSDYEKG-HOTGVXAUSA-N 484.626 5.918 0 40 JKAB CC(=O)CCc1c(-c2ccc(Cl)cc2)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1 9779801 HFPCKOBJAHSURP-UHFFFAOYSA-N 451.975 6.029 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2cccc(F)c2)nc2c(oc3ccccc32)c1=O 9834535 QEBFZHWJZTWKGH-UHFFFAOYSA-N 489.528 5.070 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](Nc1ccc(N2CCCC2=O)cc1)c1ccccc1 9835832 XZMJMVDMPFNPRT-HSZRJFAPSA-N 487.909 6.278 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(Cl)cc1Cl 9846225 XFWBKTPJVVPAAH-UHFFFAOYSA-N 476.772 6.582 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1C 9892767 FWJKATOKOGTQDP-IBGZPJMESA-N 453.550 5.415 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 9892795 BVQHNVZHSGSABF-UHFFFAOYSA-N 496.386 5.783 0 40 JKAB Cc1cccc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)c1 9933761 UPPCNYZHNHDWTR-INIZCTEOSA-N 475.503 5.385 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc(-c2ccccc2)cc1 10059150 HGQGIQSAMGXWCK-LJAQVGFWSA-N 467.952 6.014 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nc2ccccc2c1=O 11209906 TZSQXJNJOWSYMI-UHFFFAOYSA-N 483.943 5.846 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(=O)c2c(C)cc(C)cc2o1 11914648 GKEFAMVPXWFMHZ-UHFFFAOYSA-N 461.539 5.876 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)cc1 12267696 TXGGLFYSIHMDGH-VWLOTQADSA-N 482.671 5.178 0 40 JKAB CCCCn1c(Cc2csc(Nc3ccccc3)n2)nnc1SCC(=O)N1[C@@H](C)CCC[C@@H]1C 12474098 NPLFISUEVXUJOV-OALUTQOASA-N 498.722 5.751 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2Cl)cc1OCc1ccncc1 12522187 NLEVEQMEMJQNIJ-UHFFFAOYSA-N 460.917 6.367 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](NCc1cn2ccccc2n1)c1ccccc1 12530929 JNNDHJSAIMVDJX-NRFANRHFSA-N 458.871 5.476 0 40 JKAB O=C(Nc1cccc(/C=C2\C(=O)N(Cc3ccccn3)C(=O)c3ccccc32)c1)c1ccccc1Cl 12554491 PCEQPCNGOXXJRL-UQQQWYQISA-N 493.950 5.711 0 40 JKAB c1ccc(-n2cc([C@H]3Nc4ccccc4-c4nc5ccccc5n43)c(-c3cc4ccccc4o3)n2)cc1 12604485 OPCNMVPUKYHYNI-HKBQPEDESA-N 479.543 7.275 0 40 JKAB CC[C@@H](C)N(C(=O)CSc1nnc2n(-c3cccc(C)c3C)c(=O)c3ccccc3n12)[C@H](C)CC 12609669 XAQKZECNPFAGGF-RTBURBONSA-N 491.661 5.168 0 40 JKAB COc1ccc(Cn2c(S[C@H](C)C(=O)Nc3ccc(F)cc3Cl)nc3ccccc3c2=O)cc1 12788480 FLAHYYDOOTWZSQ-OAHLLOKOSA-N 497.979 5.365 0 40 JKAB CS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)c1 12798808 WTZIUWJSUFBGAP-UHFFFAOYSA-N 466.559 5.200 0 40 JKAB COc1ccc([C@@H]2CCCN2Cn2nc(-c3cc(Cl)ccc3OC)[nH]c2=S)c(OC)c1 12813544 DFTMJJQSTMFNPA-SFHVURJKSA-N 460.987 5.081 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)[C@@H]1CC(c2cccc(Br)c2)=NO1 12846245 PZSDDPMSDUXKHF-FQEVSTJZSA-N 487.785 5.096 0 40 JKAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3nc(-c4c[nH]c(C(N)=O)c4)cs3)c2c1 12919094 UMPHCQHXRKNWNS-UHFFFAOYSA-N 453.527 5.013 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13064613 GRRHGRWRZGTLDA-RUZDIDTESA-N 462.642 5.533 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13064846 VATSQIAXMBNONH-AREMUKBSSA-N 476.669 5.923 0 40 JKAB CN(C(=O)CSc1ccccc1C(=O)Nc1ccccc1Cc1ccccc1)C1CCCCC1 13096084 FFQODFHYHLACFH-UHFFFAOYSA-N 472.654 6.413 0 40 JKAB Cc1nn(-c2ccccc2)c2c1C[C@](C(=O)c1ccccc1)(c1nc3ccccc3s1)[C@@H]1CCCN21 13109382 BREZEECEHGBAQI-YZNIXAGQSA-N 490.632 6.136 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)Nc1ccccc1Cl 13141074 IFGRQOZTJHMKFM-UHFFFAOYSA-N 466.969 5.711 0 40 JKAB CCC[C@H](C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)N[C@H](C)CCC)cc2)cc1 13144983 KWHKYHFQYLFXIC-BGYRXZFFSA-N 472.651 5.205 0 40 JKAB CC(C)(C)c1ccc2c(c1)[C@@H]1c3ccc(C(C)(C)C)cc3[C@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 13301747 XZSYKISTXRXTNP-YVHASNINSA-N 463.621 6.678 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)c1cccs1 13497424 KDIZKHQFHLDRKY-XMMPIXPASA-N 468.569 5.859 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 13628801 UGPFVAWFJSEQCE-UHFFFAOYSA-N 489.641 6.152 0 40 JKAB CCC1=NN(c2ccccc2)[C@@]2(SC(C(=O)OC)=NN2c2ccccc2C)c2ccccc21 13658833 YWLVBPGCVSHTKE-SANMLTNESA-N 456.571 5.480 0 40 JKAB CC(C)N(Cc1cc(=O)[nH]c2ccccc12)C(=S)Nc1cc(C(F)(F)F)ccc1Cl 13720807 UXWGFRPXLPPRBJ-UHFFFAOYSA-N 453.917 5.808 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2Cl)n1C 13870648 WRNMNGPCBDMLIV-CYBMUJFWSA-N 451.379 5.301 0 40 JKAB CCCCOCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 13942373 QGFZORXXHSTWLI-NDEPHWFRSA-N 473.016 7.240 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccc2c(c1)OCCO2 14269410 FPPVKRSRFDYUAZ-UHFFFAOYSA-N 465.918 5.046 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC 14359337 SLUCABLDVXJDBV-PKNBQFBNSA-N 483.612 5.655 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 14411117 HEQKTCGGOUXCBP-UHFFFAOYSA-N 464.631 5.788 0 40 JKAB CCCC(=O)N1c2ccccc2[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)C[C@H]1C 14607269 BQLHZAUSXFWMBE-RLWLMLJZSA-N 462.615 5.857 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(C(C)(C)C)cc1)N(CCCn1ccnc1)C3=O 15671146 FJTPGTCODYWECR-XMMPIXPASA-N 455.558 5.231 0 40 JKAB CCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 15913508 DBAFQYFXHXBNCH-UHFFFAOYSA-N 465.468 5.419 0 40 JKAB COc1cc(CN(C(=O)/C=C/c2ccc(C(C)C)cc2)C2CCCCC2)ccc1OCC(N)=O 16193224 VHZNNXLUXSDGJM-FOWTUZBSSA-N 464.606 5.057 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2ccccc2)c(C)c1 16267557 CNHCPHDTXLJXMD-UHFFFAOYSA-N 464.631 5.565 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)COc1cc(C)c(Cl)c(C)c1 16269427 CUSRNBPBXVDRCV-UHFFFAOYSA-N 470.960 6.170 0 40 JKAB Cc1ccc(OCC(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1C 16312580 OLVGDUKOQYVMPA-UHFFFAOYSA-N 465.541 5.205 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)N1c1cccc(C)c1 16349521 AMVHVWWBQZTKBZ-PMERELPUSA-N 461.565 6.502 0 40 JKAB CCCCCCSCCOCCOCCO[C@H](CCCCCC)CSCCCCCC 16637905 MCENOHQJUUWBCE-AREMUKBSSA-N 478.849 8.002 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1OCC 16741611 AUGUSQHUAXVFFH-SANMLTNESA-N 487.527 5.783 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(SC)cc3)no2)cc1 16846914 SANRBZMYWUGRGN-UHFFFAOYSA-N 473.601 5.021 0 40 JKAB O=C(OC[C@@H]1[C@H](COC(=O)c2ccc(Cl)s2)C1(Cl)Cl)c1ccc(Cl)s1 18285379 QHHFHZPUHGWOGQ-OCAPTIKFSA-N 460.187 5.550 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C(C)C)cc2)cc1 19933146 KBHDUOGBSDPISQ-SFHVURJKSA-N 468.575 5.025 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COc2ccc3ccccc3c2Br)c(Cl)c1 20042812 ORQVOOAJKXKDSS-UHFFFAOYSA-N 462.727 5.450 0 40 JKAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 20150884 XSUHPMFZKMMZLA-QPJJXVBHSA-N 466.704 6.266 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1-c1ccc(CO)o1 20150958 YOBCLQZKIDOXBM-XYOKQWHBSA-N 468.336 6.966 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4ccccc4)cc3c2)cc1C 20447985 NOIDKNMOJFNJAT-UHFFFAOYSA-N 466.584 5.296 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccc(F)cc4)cc3s2)c(C)c1 20895041 VIXGNLWHBFROQN-UHFFFAOYSA-N 495.601 5.801 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(-c3ccc(F)cc3)o2)CC1 21576625 ISDWEQMSTANVCL-JLHYYAGUSA-N 495.982 5.840 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c1C 21577693 SKVVOMSFKUTMSH-UHFFFAOYSA-N 483.568 5.030 0 40 JKAB Cc1ccc(-c2nc(CSc3nc4c(oc5ccccc54)c(=O)n3C[C@@H]3CCCO3)c(C)o2)cc1 21657956 CSZZREZVUCDNKD-IBGZPJMESA-N 487.581 5.886 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 22513656 RLEYQDNHIVFGFU-YULRPQQCSA-N 480.674 5.106 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)c(Cl)c1 22563965 CIJLHQJMYMMELT-UHFFFAOYSA-N 457.382 6.904 0 40 JKAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 22569715 SSNRZLRXFQLULM-UHFFFAOYSA-N 462.358 5.729 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 22746119 DNAZRWVBVKVZJL-UHFFFAOYSA-N 488.396 5.287 0 40 JKAB CCOC(=O)Cn1nc(-c2cccc(Br)c2)c(Cl)c1-c1cccc(Br)c1 22819038 CZILCNRSACSTJP-UHFFFAOYSA-N 498.602 5.959 0 40 JKAB Cc1ccc2nc(N(C[C@H]3CCCO3)C(=O)c3c(-c4ccccc4Cl)noc3C)sc2c1 22889775 HDBKITODJWVAHZ-MRXNPFEDSA-N 467.978 6.047 0 40 JKAB COc1cc(CN[C@H]2CCOc3ccccc32)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1 25357269 HPNCARURVSEURN-NRFANRHFSA-N 470.928 5.119 0 40 JKAB O=C(NC[C@@H](c1ccc(Br)cc1)c1c[nH]c2ccccc12)c1cc2ccccc2oc1=O 27744696 IDUUZKIYTSSVFU-NRFANRHFSA-N 487.353 5.599 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Cn2cc(Br)cn2)cc1 27969802 LXAKLJQYNMVZIJ-UHFFFAOYSA-N 458.665 5.618 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 30868036 HVGHZMVWDNLCOX-UHFFFAOYSA-N 452.601 5.215 0 40 JKAB CC(C)c1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 32116690 FDEJKPPPCZSYET-UHFFFAOYSA-N 451.320 6.339 0 40 JKAB O=c1c2ccccc2nc(SCc2coc(-c3ccc(Cl)cc3)n2)n1C[C@@H]1CCCO1 32385733 HBXXCNFGRIZMBY-SFHVURJKSA-N 453.951 5.176 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4c5ccccc5C[C@H]4C)sc3c2)cc1 33000334 XNPQYDFOIDQJIZ-QGZVFWFLSA-N 473.623 5.927 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccc(CC)cc3)=NC2=O)ccc1OCc1ccc(Cl)cc1 35042856 MFPVCUZUWQDXJA-PCLIKHOPSA-N 493.028 6.963 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(F)c(F)c3)cc1)=NCC2 35623006 ULLCSSRCJTZPIA-UHFFFAOYSA-N 451.473 5.214 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OCC 40014459 PQYCWCUQSINEHT-XMMPIXPASA-N 474.488 5.183 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2cccc(Cl)c2)cc1 44087310 BDQJZXNEYKNZMS-UHFFFAOYSA-N 468.409 6.885 0 40 JKAB CN(Cc1nc(O)c2cc(Br)cc(Br)c2n1)[C@@H]1CCCc2ccccc21 49574659 NDGOZBWPUODXDQ-QGZVFWFLSA-N 477.200 5.370 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3F)nc3ccsc3c2=O)c(C)c1 57488629 RLDGPVMUXYJPPI-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C(C)C)cc3)n(CCc3ccccc3)c(=O)c21 64817073 YPBNQGDKZQIOFR-UHFFFAOYSA-N 489.645 5.018 0 40 JKAB CCOc1ccc(-c2noc(-c3nn(-c4cccc(SC)c4)c(=O)c4ccccc34)n2)cc1 64950131 MATIZLPFZBVGFW-UHFFFAOYSA-N 456.527 5.223 0 40 JKAB Cc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)cc1Cl 64985582 QNVLVYUISLDRSA-XMMPIXPASA-N 499.032 5.541 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2CCCC)cc1 67239905 UDCZGHFZDZQAHO-UHFFFAOYSA-N 488.657 6.265 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)c(Cl)c1 72333436 VCPLWQSDONMDRS-UHFFFAOYSA-N 464.978 5.419 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)c(C)c1 72333451 DQANJZIPQQFSNK-UHFFFAOYSA-N 458.587 5.383 0 40 JKAB Cc1c(-c2nnc3sc(-c4ccc(OCc5ccccc5Cl)cc4)nn23)oc2ccccc12 96194227 ZHIAUWQGFIPKEN-UHFFFAOYSA-N 472.957 6.807 0 40 JKAB Cc1ccccc1-n1cc(-c2ccccc2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc21 97730304 UYPXZGRIHRQITC-UHFFFAOYSA-N 459.597 5.718 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 100425786 JXXRNBBHEKYACK-ZTOMLWHTSA-N 452.554 6.574 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@@H](c3cccc(Cl)c3)C2=C(O)C1 102525410 GQXTWSVHIJXJBC-NDEPHWFRSA-N 471.000 7.375 0 40 JKAB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102762909 QELXDQHSKNAKKE-UODIDJSMSA-N 490.531 5.064 0 40 JKAB Cc1c(CC(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 103658487 MZOFHMDQTFOWGC-MAEOIBBWSA-N 491.515 5.203 0 40 JKAB O=C1S/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccccc1 106682009 KFJYRCNGGKKPHI-XKZIYDEJSA-N 498.373 6.404 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1Cc1ccccc1 106685365 IHRGVRKQPGBOGG-QRQIAZFYSA-N 474.585 7.079 0 40 JKAB C[C@@H](CCC[C@](C)(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118915970 UUJFMJBANZOMSO-WIUOLXHCSA-N 464.734 7.640 0 40 JKAB O=c1/c(=C\c2ccc(Cl)cc2)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 197321039 GQSSGCSDMUNWLI-XSZPGNIMSA-N 489.427 5.626 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 205783447 AIRYDTMKMUBOIY-VXLYETTFSA-N 480.369 5.560 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(Cc4ccccc4Cl)C3=O)cc2)cc1 214076642 YOGYMUKQJQYLAR-HYARGMPZSA-N 479.941 5.804 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 222471717 AWBSWGPRJNDAMF-HFZDXXHNSA-N 466.666 5.647 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)c(C)c1 223063038 IHQVJMZCDHUHHW-IAGOWNOFSA-N 495.845 5.122 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1F 223366469 SJPMAIRPEWXNGQ-GJZUVCINSA-N 476.592 5.068 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 223451483 RDBVOILGVBZDAF-OAQYLSRUSA-N 481.489 6.198 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 223684815 ZJNSEIKEDCBMOG-FIPFOOKPSA-N 474.620 5.622 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 223851340 HHUBEIUELQXMGT-SANMLTNESA-N 499.482 6.803 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1ccc(Sc2ccccc2)nc1 224018726 FTJZAZWBQVSBSN-UHFFFAOYSA-N 470.063 5.921 0 40 JKAB Cc1ccc(C)c(OCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1 224031799 PYQAGJMXQAIPSO-UHFFFAOYSA-N 456.630 5.567 0 40 JKAB COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccccc1C(C)(C)C 224173299 KDXRAQQWUJATAV-UHFFFAOYSA-N 471.641 6.667 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccccc1C(C)C 224230051 JMHSQWRGOVTBLP-UHFFFAOYSA-N 478.803 7.610 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224242518 JRAQLUPSKKFAOZ-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB CCCCOCc1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)ccc1OC 224443218 PXPGWAHMROPBOH-UHFFFAOYSA-N 451.950 6.149 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1c1ccc(Cl)cc1 224457199 IEYBRCXHJNKXAV-GOTSBHOMSA-N 488.041 6.313 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 224467525 ZPIKJWWCBWGVFB-QFIPXVFZSA-N 465.421 5.439 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 224528358 WTQDJYMRUKYCTR-QFIPXVFZSA-N 465.396 5.541 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)c1 224543381 KQEITLPSWUBREJ-DQEYMECFSA-N 475.017 6.020 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1COc1ccc2ccccc2c1 224647948 CVWIBHIXYDYYKP-IBGZPJMESA-N 459.973 6.962 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cc(C)n(C)c3C)cc2)cc1 224735327 IPLKKWXVTDJIFO-SXOMAYOGSA-N 484.625 6.015 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 224772713 WVUDTEFIXGSXLY-HSZRJFAPSA-N 456.602 5.082 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224830335 HUMRFJDXMWWENE-RRPNLBNLSA-N 499.640 5.138 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1Cl 224954448 RXMYRNWTSGEMTN-PKTZIBPZSA-N 464.978 5.364 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Cl)c2)N1CCCNc1ccccc1 225038654 IDMACFATDTXAQH-UIOOFZCWSA-N 488.060 6.000 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 225065548 BIKXBOLDWWSWHS-UHFFFAOYSA-N 468.884 5.090 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225136340 MUOBTESXDILELY-SANMLTNESA-N 479.020 5.056 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 225208073 JBJVMAPLHDDCCA-VWLOTQADSA-N 454.586 5.078 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(OC)cc1 225309027 NHQBPXBRKODJBH-MUUNZHRXSA-N 472.629 5.103 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225675461 JULJYGJZGHNWTJ-IBGZPJMESA-N 459.030 5.206 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 225746887 FQMZMOZDLACWJA-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB FC(F)(F)c1cc(Oc2ccccc2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225919677 FRSUUVCJWGJEQH-UHFFFAOYSA-N 470.476 6.034 0 40 JKAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)c3ccccc3Cn3ccnc3)C2)n1 257234148 GSJPBLVFEVMJNR-JOCHJYFZSA-N 452.558 5.022 0 40 JKAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(c3ccccc3F)CCCC2)c1 257284359 PCJJNQQZCVLCPF-HSZRJFAPSA-N 460.553 5.049 0 40 JKAB CCOc1ccc2nc(NC(=O)CN3CCC[C@H]3Cc3c(C(=O)O)sc4ccccc34)sc2c1 257324555 WPFYIZZXNQOENK-HNNXBMFYSA-N 495.626 5.254 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2C)c(C)c1 408547708 LQHIFZXPDLYIMB-UHFFFAOYSA-N 487.419 5.736 0 40 JKAB O=C1CS[C@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)N1c1ccc(Cl)cc1 408554465 CVWBHVXZSBOXKB-JOCHJYFZSA-N 464.801 7.004 0 40 JKAB CCOc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccccc1F 408556243 HFLSNGBAXNIERJ-UHFFFAOYSA-N 497.375 5.262 0 40 JKAB CCc1s/c(=N\C(=O)C(c2ccccc2)c2ccccc2)n(CC)c1-c1ccc(Cl)cc1 408562378 PFIPTEAPVUHPDZ-OHYPFYFLSA-N 461.030 6.712 0 40 JKAB CCc1ccccc1NC(=O)C(=O)Nn1c(C(=O)Nc2c(C)cccc2C)cc2cc(Cl)ccc21 408582116 VNILSSLOILGNGK-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1OCC 408586193 MKXABLUKVOLAQS-UHFFFAOYSA-N 466.865 5.127 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc2Cl)cc1C 408602002 BLUBZFKCCZJVJW-UHFFFAOYSA-N 473.038 5.456 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2ccc(C(C)C)cc2)cc1 408614495 CYABWEGDLQCLRG-UHFFFAOYSA-N 480.630 5.740 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2cccc(Cl)c2)cc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408632664 GPEUUECNIOUORG-BKUYFWCQSA-N 498.391 6.575 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccccc4)CC3=O)cc2)c1 408637152 GCXFNBVTEVROEV-QFIPXVFZSA-N 471.553 5.690 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4cc(C)ccc4C(C)C)cc3)CC2=O)c(C)c1 408639869 HIPYLWADSSEIQM-JOCHJYFZSA-N 456.586 6.519 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cccc(Cl)c3)cc2)cc1C 408648552 ZDOIUYTYYGJYBZ-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB COc1ccc(CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)O)cc3s2)cc1 408750201 LLNNOSIPBVVBQI-ZWKOTPCHSA-N 456.589 5.427 0 40 JKAB C[C@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408921016 QYZCWRBFBLNBRG-AWEZNQCLSA-N 481.426 5.914 0 40 JKAB CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)c1C 408982259 JGRNDECYWYWWMS-PMACEKPBSA-N 492.666 6.396 0 40 JKAB CC(=O)c1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1 409027849 FSKKEHROAWAQRU-UHFFFAOYSA-N 477.369 5.030 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409092338 UREKISAIDJZIOP-UHFFFAOYSA-N 476.520 5.152 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3ccc(OC)cc3)n(-c3ccc(C)cc3)c(=O)c2c1C 409115171 IYTWDQWZWHIOJL-UHFFFAOYSA-N 479.627 5.366 0 40 JKAB O=C(Nc1cccc(Br)c1)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 409136391 YULRVQMBKAYCFW-UHFFFAOYSA-N 493.342 5.503 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3c(CC)cccc23)C1=O 409140193 GBVFGMHLTFBVQA-XESZTULISA-N 453.608 5.051 0 40 JKAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCc1ccc(Cl)cc1 409182713 OBTWFJNUAGTPPT-UHFFFAOYSA-N 456.281 5.160 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc(Br)c4)cc3)C(=O)O2)cc1Cl 409193855 GCNCQTKPWKBUOT-NHDPSOOVSA-N 496.744 5.975 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OCC)c2)C1=O 409236357 FEXJOBPOTATDMZ-WOJGMQOQSA-N 493.785 5.383 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OCC)c2)C1=O 409245664 XGSWZOLQLCWUQC-XDHOZWIPSA-N 473.367 5.038 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 409270686 HBWYASVMHPMHFQ-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OC(F)F 409352588 ZYQXVSMCRYUZMU-YVLHZVERSA-N 484.318 5.686 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1C 409363042 UFMKVXXQPWBEGQ-UHFFFAOYSA-N 460.603 5.191 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409386309 DWOBBGBAPXSVSU-UHFFFAOYSA-N 464.631 5.476 0 40 JKAB CSc1ccccc1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 409391445 YYKCMSLZJGPMJR-UHFFFAOYSA-N 475.035 5.200 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSc3ccccc3)ccc2Cl)c1 409412541 WZWJNZWZKZWVDX-UHFFFAOYSA-N 475.035 5.280 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccc5n[nH]cc5c3)C4)c2C)cc1 643586849 FUYRGOYPQCGRGV-DQEYMECFSA-N 465.597 6.173 0 40 JKAB CCCCCc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)cc1 643588468 XKRPQSFNDMAVKB-UHFFFAOYSA-N 490.688 5.906 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2Br)n1CC 886806 TZAPRLYLDXZQQF-UHFFFAOYSA-N 459.413 5.329 0 40 JKAB O=c1[nH]c2cc3c(cc2cc1CN(C(=S)Nc1cccc(Cl)c1)C1CCCC1)OCCO3 891180 YUKVLXLTVPUNHB-UHFFFAOYSA-N 469.994 5.094 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)Cc1cccs1 1333753 YXJXNJUPRBFKAF-QHCPKHFHSA-N 473.063 5.834 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC(=O)c1ccccc1C 1830001 MZKNKVLJQPENAK-UHFFFAOYSA-N 470.521 6.020 0 40 JKAB biogenic COc1c(Br)cc([C@@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc1Br 2062583 XLHBUZLKJQSAEI-OAHLLOKOSA-N 472.202 5.015 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c(Cl)cc12 2092363 SWWSLPDIXBFLLZ-FQEVSTJZSA-N 485.964 5.440 0 40 JKAB biogenic CCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)c3ccccc3n2)cc1 2105892 CMDNDEARGNJSKJ-UHFFFAOYSA-N 498.648 7.224 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CCC(C(=O)O)(c5ccccc5)CC4)c(C)c3cc2c1C 2157492 IMSCSHTYURQMGW-UHFFFAOYSA-N 487.552 5.042 0 40 JKAB biogenic CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2F)sc2c1CC[C@H](C(C)(C)CC)C2 2158563 ZCOMZDNIJLAGJQ-AWEZNQCLSA-N 476.639 5.732 0 40 JKAB CCc1sc(N(C(=O)C2CCCCC2)c2cccc(Br)c2)nc1-c1ccc(OC)cc1 2170761 YKDNTVMGHGKOGT-UHFFFAOYSA-N 499.474 7.389 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c(Br)c1 2202052 GHZNSPSFUZBLQR-UHFFFAOYSA-N 497.393 5.875 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccccc3F)sc2c1 2205055 HWKYUNAZKOXBDZ-QFIPXVFZSA-N 472.497 5.690 0 40 JKAB COc1ccccc1-c1c(-c2ccc(OCc3ccc(F)cc3)cc2O)nc(N)nc1C(F)(F)F 2216150 SMSOWKORAUAKMN-UHFFFAOYSA-N 485.437 5.844 0 40 JKAB biogenic COc1ccccc1CNC(=O)c1c(N)n(-c2ccc3ccccc3c2)c2nc3ccccc3nc12 2279824 TZWIPPNRFLVKEM-UHFFFAOYSA-N 473.536 5.248 0 40 JKAB Cc1ccc2nc(N3C(=O)c4oc5ccc(Cl)cc5c(=O)c4[C@H]3c3ccccc3)sc2c1 2327046 OJKUVFJDODKFBL-OAQYLSRUSA-N 458.926 6.114 0 40 JKAB COc1ccc(-c2cn3c(C(=O)Nc4cccc(Cl)c4)c(-c4ccccc4)c4c3n2CCCC4)cc1 2330968 XKDKTJNYPNAEBZ-UHFFFAOYSA-N 496.010 7.325 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2c(C)cc(Cl)cc2Cl)cc1 2425024 WFGKMQVHIUAXIL-UHFFFAOYSA-N 497.422 6.937 0 40 JKAB COc1ccc(-c2c/c(=N\c3nc(-c4ccc(C)c(C)c4)c(C)s3)c3ccccc3o2)cc1 2431992 QAUZJHLDSPASMU-RMLRFSFXSA-N 452.579 7.390 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cccnc2)n1-c1ccc(C)cc1C 2619327 SHKALRQLWAGNFS-UHFFFAOYSA-N 458.587 5.840 0 40 JKAB CCOc1ccc2nc(SCC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)sc2c1 2635120 WVIIBDKUKVMGFO-UHFFFAOYSA-N 480.611 5.865 0 40 JKAB CCOc1ccc(Oc2ccc(NS(=O)(=O)c3cc(Br)ccc3OCC)cc2)cc1 2644958 ODZSSELJSXNGGI-UHFFFAOYSA-N 492.391 5.840 0 40 JKAB Cc1ccc(-c2csc3nc(SCC(=O)NC4CCCCC4)n(-c4ccccc4)c(=O)c23)cc1 2679318 LIFOJKAABMZKEU-UHFFFAOYSA-N 489.666 5.964 0 40 JKAB Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)(C)C)cc4)nnn3c3ccccc23)c1 2698920 RQFJSMWQAZSGFF-UHFFFAOYSA-N 471.586 5.460 0 40 JKAB Cc1cc2n(n1)[C@H](C(F)F)C[C@@H](C)N2C(=O)c1sc2cccc(OC(F)F)c2c1Cl 2791724 FHPXDCMYHSUZMW-ZJUUUORDSA-N 461.868 5.906 0 40 JKAB CC[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1ccc2ccccc2c1 3144127 AVRCIZSYNMFGII-DEOSSOPVSA-N 451.526 5.239 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1 3226170 LZIAAKZGJFRLPF-UHFFFAOYSA-N 470.381 6.225 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cnc2ccccc21)c1cc(-c2ccco2)nc2ccccc12 3264335 ULNZXHZABCLXTK-UHFFFAOYSA-N 498.464 7.105 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(OC(F)(F)F)cc2)sc2c1CC[C@@H](C)C2 3338141 XJMQCYZRXZLXND-OLZOCXBDSA-N 499.507 5.132 0 40 JKAB CCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccccc1)c1ccccc12 3368632 XDFVTOIBWJAXFY-UHFFFAOYSA-N 451.544 6.042 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC[C@H](O)CN(Cc2ccco2)Cc2cccs2)cc1 3384411 VGVXOTXSLWOWKB-XMMPIXPASA-N 461.627 6.109 0 40 JKAB CC[C@@H](C)c1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 3663902 IZXIYIIYNFCZNG-RCRUUEGKSA-N 462.593 7.550 0 40 JKAB CCCCNC(=O)CSc1nc2ccc(NC(=O)Cc3cccc4ccccc34)cc2s1 3668552 IKNOPYYPPJBQGU-UHFFFAOYSA-N 463.628 5.639 0 40 JKAB Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6301592 AKYJDASJCBYEJC-VWLOTQADSA-N 474.653 5.382 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2-c2ccccc2)c1 6442314 UGEUYKSCYNHCFX-UHFFFAOYSA-N 480.593 6.039 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2ccc(Br)cc2)n1-c1cccc(C(F)(F)F)c1 8435520 IZKAVUZQOKZSJO-JLHYYAGUSA-N 471.276 6.337 0 40 JKAB N=C1S/C(=C\c2ccc(-c3cc(Cl)c(Cl)cc3Cl)o2)C(=O)N1c1ccc(F)cc1 8461750 LOZHNEXCGAVVFD-YCUVRJKZSA-N 467.736 7.102 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 8719132 HWWQRPNKQFXSRH-UHFFFAOYSA-N 495.668 5.312 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc(Cl)cc3Cl)CC2=O)c1 8834740 DANGZNMNAMJFHC-KRWDZBQOSA-N 466.368 5.921 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(Cc3ccccc3)o2)cc1 8861131 MFSBRWMCDCJAAE-XMMPIXPASA-N 484.581 5.139 0 40 JKAB Cc1cc(C)c2nc(NC(NC(=O)CCc3ccccc3)(C(F)(F)F)C(F)(F)F)sc2c1 9015596 QABXLHJDRXYYGM-UHFFFAOYSA-N 475.458 5.895 0 40 JKAB C[C@H]1CC[C@H]2[C@H](CC[C@H](C)N2C(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)C1 9059411 BDLZVHHBUDLPDL-OAZVVGOESA-N 489.607 6.169 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9085950 IUYDIZTZGITFJC-LSYYVWMOSA-N 458.558 6.125 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)c1 9210068 OISKVYQXBFRCEQ-FQEVSTJZSA-N 481.733 5.662 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9303862 DXAJYYYGWXEGMZ-GBXCKJPGSA-N 495.398 6.142 0 40 JKAB CCN(CC)CCNc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 9309536 CBBOWSNHQAGMQW-UHFFFAOYSA-N 487.739 5.765 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)c1 9417419 RZMHEFMTYKYRNC-UDFXALJUSA-N 477.586 5.222 0 40 JKAB CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 9435463 VQWMHQUKSZXFKU-SFHVURJKSA-N 470.610 5.237 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccc(C(=O)c2ccccc2)cc1 9446212 XBQZYQAMNXKRSI-UHFFFAOYSA-N 494.641 7.387 0 40 JKAB Cc1ccc(N2C(=O)N(Cc3ccc(Br)cc3F)c3ccccc3S2(=O)=O)cc1 9664121 GPRKOOSEKCRSOE-UHFFFAOYSA-N 475.339 5.232 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3 9664179 ALTKLPUCZUGYRB-UHFFFAOYSA-N 493.629 5.813 0 40 JKAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccccc4C(C)C)nnc23)cc1 9664852 FFLXQCNKVBOAHW-UHFFFAOYSA-N 497.624 5.255 0 40 JKAB NC(=O)N[C@H](CC(=O)Nc1ccc(-c2nccs2)cc1)c1cccc(Oc2ccccc2)c1 9684439 PZYMYRKNPFAPQC-JOCHJYFZSA-N 458.543 5.341 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCC(c2nc3ccccc3s2)CC1 9868596 WLZMVZMLTUAZGV-UHFFFAOYSA-N 477.611 5.117 0 40 JKAB CCOc1ccc(NC(=O)CNc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc1 9908053 RLIJGVVJHLJDDU-UHFFFAOYSA-N 483.576 5.425 0 40 JKAB COc1cccc(CNc2nc(NCc3cccc(OC)c3)n(C(=O)c3ccc(C(C)(C)C)cc3)n2)c1 9948495 GJQBTHXZOUEOBT-UHFFFAOYSA-N 499.615 5.506 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)N2CCc3ccccc3C2)n1CCc1ccccc1 9953708 MJJXYXHUCLIVFM-NRFANRHFSA-N 498.652 5.262 0 40 JKAB COc1ccc(C2=NN(c3ccccc3)[C@@H](c3cn(-c4ccccc4)nc3-c3ccc(C)o3)C2)cc1 10013382 VKROCJJYXSVPIO-MUUNZHRXSA-N 474.564 6.805 0 40 JKAB CSc1nc2nc(C)c(CCC(=O)N[C@H](c3ccccc3)c3cc4ccccc4o3)c(C)n2n1 10216848 OGZDDCFSXSZODU-XMMPIXPASA-N 471.586 5.048 0 40 JKAB Cc1cc(C(=O)NC(c2ccccc2)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1 10328362 GRTUBUDTWMDBGO-UHFFFAOYSA-N 456.567 5.315 0 40 JKAB COc1ccccc1[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)N1CCCCC1 11905382 IATGQFGXEYPVPR-OAQYLSRUSA-N 484.394 5.070 0 40 JKAB Cc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc1Cl 12112462 KMKOVTRTOOARNN-UHFFFAOYSA-N 498.029 5.602 0 40 JKAB Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)Nc2c(C)cccc2C)c(C)c1 12600103 QVIUKCKOKDQWCD-UHFFFAOYSA-N 476.045 7.157 0 40 JKAB CCN1CCN(c2ccc(NC(=O)CSc3ncnc4scc(-c5ccccc5)c34)cc2)CC1 12608390 QQMAGZOEURRFCQ-UHFFFAOYSA-N 489.670 5.231 0 40 JKAB Cc1nc(-c2ccc(CNC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)cc2)cs1 12614442 GLNCWVLQNYGWJZ-UHFFFAOYSA-N 468.003 6.016 0 40 JKAB Cc1cccc2cc(CN(CCc3ccccc3)C(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c12 12643730 QBMZEDODZGAUQE-UHFFFAOYSA-N 452.598 6.019 0 40 JKAB Cc1cccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)Nc2ccc(Cl)cc2)c1 12706329 PPZSXHVPHVLDBD-UHFFFAOYSA-N 474.004 6.384 0 40 JKAB O=C(Nc1ccccc1C(=O)NCCCCCc1nc(-c2cccs2)no1)c1cccs1 12773495 ZCGZUZYWMDYAIA-UHFFFAOYSA-N 466.588 5.255 0 40 JKAB O=S(=O)(Nc1cc(-c2nnc3n2CCCCC3)c(F)cc1F)c1cc(Cl)cc(Cl)c1 12788885 PJPDPGWQWNTDPU-UHFFFAOYSA-N 473.332 5.057 0 40 JKAB Cc1cc(C)cc(-c2nnc(S[C@H](C)C(=O)N3c4ccccc4CCc4ccccc43)o2)c1 12833721 YQIJMALYGNFZGV-LJQANCHMSA-N 455.583 6.298 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(-c2ccc(Cl)cc2)o1 12976052 HTZUTVBRNHOKSY-UHFFFAOYSA-N 461.743 5.382 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCCO3)cc1 13026814 XPPQSIDBVXREEW-SANMLTNESA-N 474.557 5.060 0 40 JKAB FC(F)(F)c1cccc(CNc2nc(C3CC3)nc3c2nnn3Cc2ccccc2Cl)c1 13086635 UKQSSTLNGQSXFO-UHFFFAOYSA-N 458.875 5.431 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NC[C@@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12 13126563 VUOHRESJMIQVSS-FIBWVYCGSA-N 492.623 5.446 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2)c1OC 13497843 LIQHIIGHIQEONN-RUZDIDTESA-N 478.614 5.141 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499587 OREPGGHJVJVOHO-HHHXNRCGSA-N 484.648 5.466 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500223 UCKUNEJNJUMNIU-XMMPIXPASA-N 493.055 5.631 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500324 WMCCEXWQNPGGFD-SANMLTNESA-N 486.664 5.676 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc45)[C@H]3C2=O)cc1Cl 13648632 KGDAWQUMZNCGLS-ZNZIZOMTSA-N 468.940 5.853 0 40 JKAB CC[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716652 KUFDHSGIUWJLGP-QHCPKHFHSA-N 468.644 5.638 0 40 JKAB c1ccc(-c2csc3ncnc(N(CCCN4CCOCC4)Cc4cccc5ccccc45)c23)cc1 13811572 JNVOSIHTIRRAAK-UHFFFAOYSA-N 494.664 6.240 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CC[C@H](C(C)(C)C)C2 13958616 HTJSPOFFDOYUDC-LBPRGKRZSA-N 454.419 6.635 0 40 JKAB Cc1ccc2nc(NC(=O)Cc3csc(SCc4ccc(Cl)cc4Cl)n3)sc2c1 13970424 NVMDXISSNRLXFY-UHFFFAOYSA-N 480.467 6.842 0 40 JKAB COc1ccc(Cl)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14269966 KCRSTYSZALFEBW-UHFFFAOYSA-N 455.750 6.042 0 40 JKAB O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1cccc(OCc2ccccc2)c1 14274284 SQAAJFOBGFKXPY-UHFFFAOYSA-N 495.629 6.669 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 14278018 PUIMSFXVQJNDDV-UHFFFAOYSA-N 488.499 6.529 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1c(F)c(F)c(OC)c(F)c1F 14278053 ABSZNYGKKQUAEZ-UHFFFAOYSA-N 488.437 6.444 0 40 JKAB CCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)c1 14290998 SVOMJYVPPSFBEX-UHFFFAOYSA-N 484.021 5.405 0 40 JKAB CCCCOc1ccc2nc(N[C@](NC(=O)CCCC)(C(=O)OCC)C(F)(F)F)sc2c1 15277001 HAVGMSGQNGLWNJ-HXUWFJFHSA-N 475.533 5.015 0 40 JKAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCC[C@H]1c1nc2ccccc2s1 15600506 PDXJOQOVSYQJMH-NRFANRHFSA-N 481.574 5.214 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3cccc(Br)c3)N(Cc3ccc(F)cc3)c3nnnn32)cc1 15830010 JXUAMEMKHUIDLU-GOTSBHOMSA-N 494.368 5.324 0 40 JKAB CCOc1cc(CNCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16688554 BFDFKODMOGPORU-UHFFFAOYSA-N 495.244 7.023 0 40 JKAB CC(C)Cn1c2c(c(O)c(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)c1=O)CCCC2 17146125 VHECWZKFGBCUQR-UHFFFAOYSA-N 481.662 5.265 0 40 JKAB CCN1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1 17288787 OZEJILUIHNNMFO-UHFFFAOYSA-N 454.020 6.309 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 19680094 HQQWNDXDSSHRJF-IHWFROFDSA-N 494.748 5.111 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc2c1CCCCCC2 20168284 CPOAYEILURJTOB-ZRDIBKRKSA-N 452.403 6.543 0 40 JKAB COC(=O)c1cccc(CSc2nnc(-c3cccc(Br)c3)n2-c2ccccc2)c1 20220906 JZGOKYMSBXRWPG-UHFFFAOYSA-N 480.387 5.776 0 40 JKAB COc1ccc(CNc2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3ccc(C)cc23)cc1 20382550 XTPREXUTECSGSB-UHFFFAOYSA-N 452.963 5.650 0 40 JKAB COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4ccc(Cl)cc4Cl)o1)N(C)CC3)OCO2 20412160 MBWGGSBRJOXDLT-QGZVFWFLSA-N 474.340 5.793 0 40 JKAB biogenic CC[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1SCc1cc(=O)c2cccc(C)c2[nH]1 21099207 DAAJETQWJDUCGC-XMMPIXPASA-N 458.583 5.925 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3ccc(C)cc3)n(-c3ccc(Cl)cc3)c2=O)cc1 22079758 LVBRFOMHTKEYIW-UHFFFAOYSA-N 492.000 5.601 0 40 JKAB CC(=O)c1cccc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)c1 22089074 ZSONZWSXBPCCKP-UHFFFAOYSA-N 451.573 5.247 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3)n(-c3nc(-c4ccccc4)c(C)s3)n2)cc1 22535647 RSICNWXDKNHOET-UHFFFAOYSA-N 453.567 6.655 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)Cc2cccc(Cl)c2)cc1 22535928 PGWMMASWPHGMMO-JOCHJYFZSA-N 499.076 5.642 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1Cl 22746168 OXGBTVRJPZLXDF-UHFFFAOYSA-N 488.421 6.406 0 40 JKAB Cc1ccc(Cn2nc(-c3ccc(Br)cc3)c(C)c2-c2ccc(Br)cc2)cc1 22755821 SSSNIRMWZQDWEB-UHFFFAOYSA-N 496.246 7.407 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2)cc1 22757783 XYZBUQNIRWTRCC-UHFFFAOYSA-N 497.447 8.010 0 40 JKAB COc1cc(/C=C/C(=O)N2CCC[C@H]2c2nc3ccccc3s2)ccc1OCc1c(C)noc1C 24579334 XIBSCQORFPJROL-SDNYCIMKSA-N 489.597 5.866 0 40 JKAB COc1cccc([C@H]2CN[C@@H](c3ccc(C(F)(F)F)cc3)c3[nH]c4ccccc4c32)c1OC 25461664 LYEMGMUNUMROOV-XXBNENTESA-N 452.476 6.028 0 40 JKAB COc1ccc(CCN2C(=O)CS[C@H]2c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1OC 27061533 XSBSHKSPVPDVRF-QHCPKHFHSA-N 478.397 6.087 0 40 JKAB COc1ccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1 27136776 CJBCZOKXNBRTCG-UHFFFAOYSA-N 467.934 5.049 0 40 JKAB Cc1ccc(Oc2ccc(Cl)cc2NC(=O)COC(=O)[C@@H]2CCCN(C(=O)c3ccoc3)C2)cc1 27695047 RYHSBOUGTRXVFB-GOSISDBHSA-N 496.947 5.068 0 40 JKAB COc1ccccc1CN(Cc1cccs1)C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 30476665 NAPIDVTWFFXBGX-UHFFFAOYSA-N 489.563 5.616 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)COc2cccc(N3CCCC3=O)c2)cc1 30582453 BCWJDGZDATYFBB-UHFFFAOYSA-N 485.584 5.381 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccc(F)cc1 32616868 XKYOFCICKJJOFP-QHCPKHFHSA-N 473.935 6.075 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(O)cc(-c3sc(-c4ccccc4)nc3C)n2)c(C)c1 33170085 ROKMKUVXKLSKSL-UHFFFAOYSA-N 462.600 5.629 0 40 JKAB O=C1S/C(=C\c2cccc(OCc3cccc4ccccc34)c2)C(=O)N1c1cccc(Cl)c1 33404760 XQKDNRJKGGTAIU-MYYYXRDXSA-N 471.965 7.313 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1ccc(Cl)c(F)c1 33779081 MHLNKFGUIRISRN-UBFVSLLYSA-N 472.903 5.683 0 40 JKAB CC(C)C[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S 35039738 ZNNDQNSPNKNFDD-GESOSKEOSA-N 470.399 5.954 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 35682809 OCYDNVRYDQRIIN-UHFFFAOYSA-N 497.407 5.256 0 40 JKAB CCOC(=O)C[C@H](c1ccccc1)C1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1 40139140 ZMWGNBYFMPKTRI-XMMPIXPASA-N 490.625 5.590 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)c(Cl)c3)cnc2SCC(=O)Nc2nccs2)cc1 44086604 IWZADWSANFZUQD-UHFFFAOYSA-N 475.426 6.342 0 40 JKAB CN(Cc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 48374658 ULAQYPNIDCBQHA-UHFFFAOYSA-N 480.474 5.009 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)cc1C 57487848 OXRKYXYLMSKILL-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641832 WFJQYAYZLCZUPA-SANMLTNESA-N 486.664 5.738 0 40 JKAB O=C(Nc1ccccc1Cl)c1sc(C(=O)c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 59086895 UFSCMWHMPHRFSC-UHFFFAOYSA-N 494.015 8.219 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc2nsnc2c1 59294566 PVJHQCFROCBOCX-UHFFFAOYSA-N 481.562 5.780 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 59503581 PWYWBMNGSOAEGS-QYRZKEDASA-N 477.560 5.411 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1cc(Cl)ccc1Cl 59559203 FLLPWNUFCUTIBL-UHFFFAOYSA-N 474.819 6.221 0 40 JKAB CN1CCN(C(=O)c2cccc(-c3cnc4cnc(-c5ccccc5Oc5ccccc5)cn34)c2)CC1 61926008 CBNJKNSIHIKOSE-UHFFFAOYSA-N 489.579 5.243 0 40 JKAB O=C(c1cnc2ccc(F)cc2c1Nc1ccc(Br)cc1F)N1CCSCC1 64471941 VGODXFKDOXXCEQ-UHFFFAOYSA-N 464.335 5.208 0 40 JKAB Cc1cc(SCC(=O)Nc2ccc(Br)cc2F)nc(-c2cccc(F)c2)n1 67257341 RKLDBQKXAAABHK-UHFFFAOYSA-N 450.308 5.224 0 40 JKAB Cc1cccc(-c2noc(-c3sc4ncn(Cc5c(F)cccc5Cl)c(=O)c4c3C)n2)c1 67260306 VTRZFXYSGNKWGA-UHFFFAOYSA-N 466.925 5.633 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 100072236 ARDUKWUXPGGMNO-SAZLYLDSSA-N 471.478 6.129 0 40 JKAB COc1cccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)c1 102717124 UVODFNMMKBSSJD-MHZLTWQESA-N 452.554 6.802 0 40 JKAB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102749607 RWOJXXMELXBCQV-KWXIBIRDSA-N 486.568 5.234 0 40 JKAB O=C1S/C(=C\c2ccccc2I)C(=O)N1Cc1c(F)cccc1Cl 106740917 BNJJVDUOFWHAKN-NVNXTCNLSA-N 473.694 5.320 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 108064457 RIFCTMYADYVAHV-OAQYLSRUSA-N 458.942 5.826 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(C)C)cc3)cc2)cc1 108984099 FXXMFSVDQDQLGE-UHFFFAOYSA-N 468.575 5.027 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(OC)cc2)cc1OCc1ccccc1 109018653 SKRDQUICSQJNDR-UHFFFAOYSA-N 456.336 5.688 0 40 JKAB CCOC(=O)[C@H]1CC[C@]2(C)[C@H]3CC(=O)[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCC(=O)OC)[C@@H]3CC[C@@H]2C1 118929207 SZSXCMIZILMGEE-LTROICRKSA-N 460.655 5.593 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2C)c1 139268718 HKSLCRUNXUFSBQ-UHFFFAOYSA-N 456.567 6.024 0 40 JKAB CC(=O)O[Sn](CCCCCC(C)C)(CCCCCC(C)C)OC(C)=O 195999306 SECBXZJVXGSDAP-UHFFFAOYSA-L 463.247 5.988 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C(=O)N1Cc1ccccc1F 214382670 LWTNEIRZOLJUEX-WGOQTCKBSA-N 469.537 6.794 0 40 JKAB Nc1c(C(=O)Nc2ccc(C(F)(F)F)cn2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 215708331 QZEUKATWALDNMY-UHFFFAOYSA-N 482.409 6.230 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222579223 CLODBFDPZVXKLJ-GDLZYMKVSA-N 470.657 5.567 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 222648355 KIQVESJIRCXJAI-INIZCTEOSA-N 493.412 5.075 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 222686274 GPIFREVZYPQVRC-CYBMUJFWSA-N 459.826 5.292 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 222895217 PJYUYEZRLRJJJY-HSZRJFAPSA-N 477.070 5.553 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222970427 QJXBCUGWOIONOX-KRWDZBQOSA-N 495.447 5.493 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 223083338 MCXIGJBENWUJKM-CABCVRRESA-N 455.813 5.521 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223303380 SZLONGGMOQTCTK-AREMUKBSSA-N 463.021 5.276 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223435404 YRMBZYNRJKXNAD-URLMMPGGSA-N 490.632 6.207 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 223441940 MLRFFKDHWDCZIR-CLJLJLNGSA-N 490.028 6.485 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 223483253 YXLCUQUYJBGPIT-CUBQBAPOSA-N 456.630 5.401 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 223540048 FXVJUCKXQSIFCA-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)c2cc(C)cc(C)c2)cc1 223554030 ZKLNUWHIPLUJSD-UHFFFAOYSA-N 499.636 5.432 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 223750044 LZABYMWKEMIZDV-HSZRJFAPSA-N 461.071 5.854 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 223977601 YJMKHDMEHXCTEX-XMMPIXPASA-N 499.438 5.539 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1ncc(Cl)cc1Br 224014754 WTWYZQKOLZDVHB-UHFFFAOYSA-N 475.239 5.186 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(CC)cc1 224191518 MCZPEAOQSTYKFJ-NDEPHWFRSA-N 491.075 6.001 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224270528 IBIYFJRSPYFPJV-HXUWFJFHSA-N 453.435 5.419 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224355286 SOVDHNMSIPDYIQ-FQEVSTJZSA-N 471.425 5.309 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224445847 PSKZRLYPWOLYHS-GOTSBHOMSA-N 459.502 5.356 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224452556 GDFDRGRXSUDBNJ-BJKOFHAPSA-N 473.529 5.444 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)c1 224528644 ANADVWXKGNUSEE-FTJBHMTQSA-N 460.647 6.191 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 224615192 NLPNBCYOMJRLNG-SXOMAYOGSA-N 462.578 5.908 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)S(C)(=O)=O)c1 224651375 KSKSAGKWHNKRBS-UHFFFAOYSA-N 484.621 5.774 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224780230 KFIQTLFDJNKKTA-UHFFFAOYSA-N 493.412 5.383 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2cccc(SC)c2)S(C)(=O)=O)cc1 224805278 HRGLTHZNKSCZDJ-IBGZPJMESA-N 462.681 5.321 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)o1 224881668 FONLLKZOHIIMFS-XZOQPEGZSA-N 491.956 5.576 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)c1 224881767 TULMGPQOHZVSDY-DHIUTWEWSA-N 491.956 5.576 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 224925922 UKSIOBFNUJBAKH-UHFFFAOYSA-N 485.477 5.904 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 224946578 QAQBKHQHFGTPOK-INIZCTEOSA-N 453.435 5.337 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br 224998667 IXOOYGDAODGDIM-RBUKOAKNSA-N 489.454 5.283 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 225026569 CGSOPNPKHKBDQT-SANMLTNESA-N 458.602 5.475 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 225301150 KXTGTCIKJZFBNP-QHCPKHFHSA-N 479.423 5.931 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1Cl 225632873 HOCVHRVDQUSDGF-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 225636037 SOHVRLRHAZQNFN-MHZLTWQESA-N 490.669 5.344 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 225669344 CIELUSCZSIEOGR-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225742348 DOMFREVDXSNFHV-WZONZLPQSA-N 493.475 6.020 0 40 JKAB CCOc1ccc(-c2noc(CNC(=S)Nc3ccc(Br)c(Cl)c3)n2)cc1 225831664 AKXYUJKTRYPNNL-UHFFFAOYSA-N 467.776 5.038 0 40 JKAB COc1c(C(=O)Nc2c(C)cc(N)cc2Br)cc2ccccc2c1Br 227144970 SNCSRHIXRHMBHP-UHFFFAOYSA-N 464.157 5.516 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccs2)[C@H]2[C@H]4CC[C@@H](C4)[C@@H]2S3)cc1 245242106 ZJMRIKJITQOFAO-IQUZMVKNSA-N 468.669 5.571 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 253505360 UVZUFUGNHDDLRQ-IGAFOJSYSA-N 490.772 9.253 0 40 JKAB biogenic,in-vitro O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)[nH]1)N1c2ccccc2Sc2ccccc21 253565674 HZXHTLDOWJEVSX-UHFFFAOYSA-N 474.655 6.194 0 40 JKAB C[C@@H](C(=O)OCCCCCC(=O)OCCCCCC(=O)O)c1ccc(C(=O)c2ccccc2)s1 253605733 BFLSQJHRKHJBLT-LJQANCHMSA-N 488.602 5.374 0 40 JKAB O=c1c(=Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)sc2nc(-c3cccc(Cl)c3)nn12 254403772 UTCGSTBBRNJFQC-UHFFFAOYSA-N 499.958 5.011 0 40 JKAB CC(=O)[C@@H]1[C@@H](C)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C 257173860 ZMZSWQGXOQDHQU-CEGQNFJRSA-N 469.710 6.188 0 40 JKAB C[C@]1(NC(=O)Cc2ccccc2)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(Br)cc2)C1 257277588 NYORGGKTQPEEKP-RMTZWNOUSA-N 498.848 6.813 0 40 JKAB Cc1cc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(CCc3ccccc3)n2)cc1Cl 257286919 PNQQLEYQQBKWDF-UHFFFAOYSA-N 481.379 6.538 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2cc(Cl)ccc2Cl)cc1 408547800 NBHHKGPAPJAFPE-UHFFFAOYSA-N 471.450 5.294 0 40 JKAB O=C1CS[C@H](c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)N1c1ccc(Cl)cc1 408553640 ASAGPCUCAOMJML-JOCHJYFZSA-N 482.791 7.144 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1C 408595250 UNMOKTOGWOVLCS-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CCOc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)cc1Cl 408635129 ZDHDWSYYDMRPFO-MFOYZWKCSA-N 467.330 5.669 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4cccs4)CC3=O)cc2)cc1 408637028 FNAPSVGZEHEHCK-GOSISDBHSA-N 477.582 5.617 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C2)cc1 408637211 HNGAFGAKEMPLET-QFIPXVFZSA-N 485.580 5.864 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(F)cc1)Nc1ccc(Sc2ccc(Cl)cc2)cc1 408646554 PNSMOGKIDJNAKM-UHFFFAOYSA-N 486.952 5.531 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC(C)C)cc2)cc1C 408682429 YPNIGODYXNXGDO-UHFFFAOYSA-N 454.617 5.857 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccccc2F)nc1-c1ccc(Br)cc1 408697754 JCRQWLSGOHWZBO-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3)cc2-c2ccc(-c3ccccc3)cc2)cc1 408724260 JDZCHSVIJCHACS-UHFFFAOYSA-N 463.968 7.420 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Cl 408806188 ADVFGGDEVSUBEJ-YBEGLDIGSA-N 452.315 5.176 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccc(Cl)cc2)c1 408972116 SEIYZRKBHVBZKQ-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2ccccc2)cc1 408999498 DBOQOJUYGMEBNG-VWLOTQADSA-N 455.558 5.909 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)cc1Br 409049381 WKCCGUWXZWVDRW-UHFFFAOYSA-N 482.197 5.904 0 40 JKAB Cc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1 409115062 IESMQNRBOUAVOK-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O)Nc1ccc(Cl)cc1 409161585 WCQGUDYUMKVREP-LPYMAVHISA-N 496.947 5.733 0 40 JKAB Cc1cccc(OCc2ccc(C(=O)O[C@H](C(=O)c3ccc(C)c(C)c3)c3ccccc3)cc2)c1 409176355 LFYBTQCCONZHAD-PMERELPUSA-N 464.561 6.972 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409178438 ICZRBLYKRMCMLG-ZYLGRSFDSA-N 496.960 7.908 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 409182015 HWHULJDMHXGTSZ-PMERELPUSA-N 462.593 7.148 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)c2ccccc2n1Cc1ccccc1Cl 409200273 HUIRHZGDQSXOEP-FMCGGJTJSA-N 497.016 5.887 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(COc2ccc(Cl)cc2Cl)o1 409204973 MPZLTKHFJBOPJN-UHFFFAOYSA-N 464.654 7.090 0 40 JKAB COc1cc(C(=S)N2CCc3ccccc3C2)ccc1OCCOc1ccc(Cl)cc1 409205456 CXNMETNWNIFGKH-UHFFFAOYSA-N 453.991 5.540 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1 409337859 XVMHOJYFWYCGPD-OTLGMJNYSA-N 494.641 6.490 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(C(C)(C)C)cc3)[C@](O)(C(F)(F)F)[C@@H]2C1 409353091 GMMGLDCWANPOHQ-ROMRWMGNSA-N 468.560 5.665 0 40 JKAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4nc(-c5ccc(C)cc5)cs4)n3C)oc12 409359842 NWZOSZMGSNTSCU-UHFFFAOYSA-N 491.598 5.400 0 40 JKAB CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCc1cccc(C)c1 409393088 OYANMFVSSUWXSL-YSMPRRRNSA-N 470.594 5.360 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 409409610 IUKDFLQVVGFWSU-UHFFFAOYSA-N 450.604 6.008 0 40 JKAB CCOc1ccccc1CC[C@@H]1O[C@@H]2c3cccc([C@H](C)CC)c3OC(C)(C)[C@H]2C[C@@H]1C(=O)O 585265611 LKWIKYQKPJXRRG-XHKCMIHDSA-N 466.618 6.550 0 40 JKAB CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4cccc(Cl)c4)ccc3O2)cc1 585267495 OJRXOYOKRRCBOI-LJAQVGFWSA-N 492.015 5.956 0 40 JKAB Cc1ccc(-c2noc(CSc3nc4c(oc5ccccc54)c(=O)n3CCC(C)C)n2)cc1 1775966876 KFKIGRCGUUKACC-UHFFFAOYSA-N 460.559 5.840 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccccc2)c1 650930 YMFNKYKSFRPHTE-UHFFFAOYSA-N 456.571 5.235 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865907 SVUCVVSWXNPEBK-NVXWUHKLSA-N 476.911 6.664 0 40 JKAB COC(=O)c1c(NC(=O)C2CCCCC2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 868947 KSLWTHYOWJRRFK-UHFFFAOYSA-N 468.497 5.633 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccc(C)c3)n2-c2ccccc2)cc1 870484 IQKUMFJMCYNRIM-IBGZPJMESA-N 456.571 5.565 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)cc1 892440 DBKAMBKJVGFCGJ-UHFFFAOYSA-N 463.994 5.572 0 40 JKAB CCc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cccc(C)c3[nH]c2=O)cc1 928187 YHHOZFIQVOOPJE-UHFFFAOYSA-N 485.609 5.527 0 40 JKAB COc1cc2cc(CN(Cc3ccccc3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC 1224979 UHQQLCYJCATNNV-UHFFFAOYSA-N 473.598 5.253 0 40 JKAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)Nc2ccc(OC)cc2)cc1 1378256 CEZQTEJEODMLMG-UHFFFAOYSA-N 457.530 5.088 0 40 JKAB CCc1ccc(C(=O)[C@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@]32C(=O)c2ccco2)cc1 1441221 BRKKJMCFAKFDAE-DCEDVJGZSA-N 479.326 5.379 0 40 JKAB CC1(O)c2cccc(Sc3ccccc3)c2C(C)(O)c2c(Sc3ccccc3)cccc21 1559670 MFAPZHYEVOQQNL-UHFFFAOYSA-N 456.632 6.814 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1)Nc1cccc(Cl)c1Cl 1790970 VBVRTJAEWUCOAF-JLHYYAGUSA-N 490.770 6.421 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3cccc(C)c3)nc2c1 1858781 GBHAUCRYTBWUFE-RMKNXTFCSA-N 453.325 6.771 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)cc1 1953946 HSBCSLMSFVSZIX-UHFFFAOYSA-N 489.959 5.077 0 40 JKAB CCc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(Br)cc3Cl)c2c1 2079805 SCPHLJDYMLNIRD-UHFFFAOYSA-N 465.778 7.132 0 40 JKAB Cc1cc(OC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c2c3c(c(=O)oc2c1)CCC3 2092361 WJDVYRYAOKQEIX-DEOSSOPVSA-N 497.547 5.033 0 40 JKAB biogenic COc1ccc(-n2nc3cc(C)c(NC(=O)C(c4ccccc4)c4ccccc4)cc3n2)cc1Cl 2126312 OYBULJZROREQSV-UHFFFAOYSA-N 482.971 6.162 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](NC(=O)OCc3ccccc3)c3ccccc3)ccc12 2149167 LZMKEXFBIPUAKY-SANMLTNESA-N 485.536 5.627 0 40 JKAB biogenic CCCn1c2ccccc2c2nnc(SCCCCC(=O)Nc3cccc4ccccc34)nc21 2189937 DJWXSAPWLNDFMU-UHFFFAOYSA-N 469.614 6.444 0 40 JKAB O=C(O)CC1(CC(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)CCCC1 2234890 MLZKVTOIELNYIR-UHFFFAOYSA-N 478.770 5.697 0 40 JKAB Cc1cc(C)cc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccco2)c1 2240525 IGOIRGANTBMROJ-MUUNZHRXSA-N 498.590 7.186 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccccc2Cl)cc1 2247374 WFPQERYXEWUORV-BJKOFHAPSA-N 477.351 5.806 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccc(F)cc1 2247888 YNIATFNKXZHLPP-PKTZIBPZSA-N 494.954 6.492 0 40 JKAB Cc1ccc(NC(=O)c2c(N)n(-c3ccc(Br)cc3)c3nc4ccccc4nc23)cc1C 2291863 YPKFGNAWDGRXGL-UHFFFAOYSA-N 486.373 5.788 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(Cl)c2)N1C[C@H](O)c1ccccc1 2380408 CSXYAMNPMZRILW-UGKGYDQZSA-N 466.320 5.379 0 40 JKAB CC(C)(C)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc1 2441086 PFDBJQXEEIGBRT-SFHVURJKSA-N 451.935 5.345 0 40 JKAB COc1ccc(Nc2nnc(SCc3nc4scc(-c5cccs5)c4c(=O)[nH]3)s2)cc1 2620983 QCMXTTNOGPZQEV-UHFFFAOYSA-N 485.641 5.609 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)N1CCc2ccccc21 2624542 WUOFAYWRRUFRPC-UHFFFAOYSA-N 460.990 5.328 0 40 JKAB Brc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1 2714495 AGJIHGOKLPTLCN-UHFFFAOYSA-N 499.368 6.191 0 40 JKAB O=C1OC(c2cccs2)=N/C1=C\c1ccccc1OCc1ccc(I)cc1 2745152 HURFEWLXTNWTNE-ATVHPVEESA-N 487.318 5.276 0 40 JKAB Cc1cc(C(F)F)n2ncc(C(=O)Nc3c(C)nn(Cc4c(Cl)cccc4Cl)c3C)c2n1 2770098 YTTBGLNSBYDPMN-UHFFFAOYSA-N 479.318 5.396 0 40 JKAB Brc1ccccc1OCc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCC5)o1 2786087 BEBBTLAPPFQDAS-UHFFFAOYSA-N 467.348 5.429 0 40 JKAB O=C(Cc1csc(Nc2nc(=S)[nH]c3ccccc23)n1)NCCc1ccccc1Cl 2949194 BCTZHEUJSVPBCT-UHFFFAOYSA-N 455.996 5.047 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3011133 ZPEXODJSPVBAMZ-KSSFIOAISA-N 498.383 5.543 0 40 JKAB O=C(N[C@@H](N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 3200368 BQVRSKJVKMCCHF-QFIPXVFZSA-N 482.238 6.469 0 40 JKAB CCOc1ccc(Nc2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)s2)cc1 3288874 AZEFSTJDRQCFAJ-UHFFFAOYSA-N 489.932 5.478 0 40 JKAB C[C@H]1CCc2c(sc3nc(CSc4nnc(-c5ccco5)n4Cc4ccccc4)[nH]c(=O)c23)C1 3332871 ZRCCAUXHSXIKRG-HNNXBMFYSA-N 489.626 5.302 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)nc2ccccc12 3340102 CABZJHTUMNGJSL-UHFFFAOYSA-N 484.972 5.598 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1cc3c(s1)CC[C@H](C)C3)oc1ccccc12 3420419 TXNCLTIHBCYWDH-GJZGRUSLSA-N 463.555 5.965 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)c2ccc(Br)s2)n1Cc1ccccc1)N(C)C 3548021 BMUHKWOBNYLHRZ-HNNXBMFYSA-N 479.469 5.138 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(F)cc1)N(C(C)=O)c1ccccc1-2 3655183 WLFZSZHHDASDSP-QHCPKHFHSA-N 452.555 5.794 0 40 JKAB O=C(N[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 8386617 IKJUTWXVZZHTKP-AWEZNQCLSA-N 480.528 6.550 0 40 JKAB Cc1ccc2nc(-c3ccccc3)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c2c1 8445933 WQEUHBTULRNXMG-UHFFFAOYSA-N 453.489 6.355 0 40 JKAB Cc1nc2cc(C(=O)OCc3nnc(-c4ccccc4Br)o3)ccc2n1-c1ccccc1 8708828 MOIUVVFFZUXGFZ-UHFFFAOYSA-N 489.329 5.503 0 40 JKAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cc(C)cc(C)c2)c2cc(Cl)ccc23)cc1 8756985 ZZTKEGIWZCLPIV-UHFFFAOYSA-N 492.004 5.687 0 40 JKAB O=[S@@](Cc1ccc(Cl)cc1)c1nnc(COc2cccc3ccccc23)n1-c1ccccc1 8763252 ZGADUZZUWWRMEL-MGBGTMOVSA-N 473.985 5.961 0 40 JKAB CC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 8765699 HNWMYOHPJRLCOE-UHFFFAOYSA-N 450.354 5.432 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1F)c1ccccc1F 8810758 IDJYNTDANLYMOX-UHFFFAOYSA-N 480.492 5.810 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccccc4Cl)c3)nc2c1 8831939 HQEDFBNHEDQSMG-UHFFFAOYSA-N 455.341 6.943 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(OC)c(OC)c4)cc3n2)cc1 8832233 XRIWEHSISBKKJH-UHFFFAOYSA-N 464.953 5.686 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(C2CCCCC2)o1)c1ccccc1 8861602 ABZHJKWJCNARGG-KRWDZBQOSA-N 464.591 5.339 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](C(C)C)N1C(SCc1ccc(Cl)c(Cl)c1)=N2 8873486 PLWZGCUPMOGQOI-IBGZPJMESA-N 478.401 5.559 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 8898831 UROVAHSHGPGBSZ-UHFFFAOYSA-N 495.387 7.791 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)CSc4ccc(Cl)cc4)ccc3o2)cc1OC 8903881 ZCIFVLRQKLDZCS-UHFFFAOYSA-N 454.935 5.896 0 40 JKAB CCOc1cc(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)cc(OCC)c1OCC 8956137 UOYINOBMYRQPLK-UHFFFAOYSA-N 455.363 6.052 0 40 JKAB COC(=O)[C@H](C)Oc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1-c1ccccc1 8991208 GVEZYKLTVSXUNE-INIZCTEOSA-N 470.477 5.822 0 40 JKAB biogenic CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1Cl 8996443 UABWONDSDKLLAP-BUVRLJJBSA-N 498.995 5.362 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1ccc(Cl)cc1Cl 9059400 WXKCAQZLPLTFCL-UHFFFAOYSA-N 484.330 6.299 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 9142416 YCJRYQCWIUJGDU-UHFFFAOYSA-N 471.973 5.662 0 40 JKAB COc1cc(/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccc(Cl)cc1 9193244 CTSGPJFHFPRVBV-ZRZXULPWSA-N 489.015 5.955 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)n1 9282617 PROIQPMJTGDTHX-FQEVSTJZSA-N 481.733 5.662 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccc1)Nc1ncc(Cl)cc1Cl 9283035 SPEPEVOYINKLHE-UHFFFAOYSA-N 485.396 5.072 0 40 JKAB COc1ccc(/C=C\C(=O)Nc2c(C(=O)Nc3ccc(C)cc3)oc3ccccc23)cc1OC 9345023 IHSQFJJYMGTLIK-PTNGSMBKSA-N 456.498 5.663 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C)cc3)s2)cc1 9364184 DOSBKXWCZOKPPC-UHFFFAOYSA-N 456.593 5.009 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9446968 KLEVDWKRBKONJK-OAQYLSRUSA-N 495.329 5.391 0 40 JKAB Cc1cc(N2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)no1 9450485 PWOVXTLPXPDWNY-LJQANCHMSA-N 475.715 6.108 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)c(C)c1 9500181 WAMBXXMZQPKNPQ-UHFFFAOYSA-N 466.994 5.896 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)Nc1ccccc1-c1ccccc1 9500646 RKMXPONBYXMVMS-IBGZPJMESA-N 472.614 6.830 0 40 JKAB Cc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccc(Br)c(C)c2)cc1 9599360 XBYWLEMWNNFVLU-UHFFFAOYSA-N 484.463 6.299 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(NCc3ccc(F)cc3)s2)cs1)c1ccccc1F 9666536 RKVKIFQJPQWJLX-UHFFFAOYSA-N 489.598 5.862 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCc3csc(-c4cccc(OC)c4)n3)o2)cc1 9671033 SPISRQNMACPISU-UHFFFAOYSA-N 452.605 6.007 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccccc2)cc1Cl 9767501 ATXXVJQUULZBGQ-UHFFFAOYSA-N 494.960 5.056 0 40 JKAB O=C(COc1ccc(C(=O)Nc2ccnn2C2CCCC2)cc1)Nc1cccc(C(F)(F)F)c1 9819038 KVTYTODZHSZCPO-UHFFFAOYSA-N 472.467 5.287 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCC(c2c[nH]c3ccccc23)CC1 9836561 ANIFVASNCUMTTG-QHCPKHFHSA-N 472.416 5.635 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1 9871693 GLCVEBSFVNXANO-MRXNPFEDSA-N 455.514 5.134 0 40 JKAB O=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc2c(c1)OCO2 9962575 BSPHDWLMBIQPLO-UHFFFAOYSA-N 488.352 5.101 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccccc3)n(C)c3ccccc23)cc1 9972369 WYWKVBBFRNXUSH-SSEXGKCCSA-N 458.561 6.599 0 40 JKAB Cc1ccc(C(=O)N(CCc2cccs2)Cc2cccs2)cc1NC(=O)c1ccco1 10217928 ICMDIWDKTJUKGJ-UHFFFAOYSA-N 450.585 5.848 0 40 JKAB CCc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2c3ccccc3Oc3ccccc32)cc1 10245517 OIFHKAWRZYJYLG-UHFFFAOYSA-N 488.543 7.124 0 40 JKAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(C)cc2Br)cc1 11115811 YVORBCGXMSSXJB-NHCUHLMSSA-N 472.408 5.274 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3c(C)cc(C)cc3C)s2)cc1 11617238 UVCZHPDJLJCMSK-UHFFFAOYSA-N 486.663 5.193 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12192510 IZJQUYCLLRPVNI-YTMVLYRLSA-N 456.586 6.897 0 40 JKAB Brc1ccc(CSc2nnc(C34CC5CC(CC(C5)C3)C4)n2-c2ccccc2)cc1 12377107 VCRIIPSMHNHVLL-UHFFFAOYSA-N 480.475 6.790 0 40 JKAB Cc1cc(OCc2nnc(SCC(=O)c3ccc(Br)s3)n2C)ccc1Cl 12445848 XGADZLLLJALMAJ-UHFFFAOYSA-N 472.817 5.155 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)nc3ccccc32)cc1 12531804 ZAUOXBIIMNBEKX-QFIPXVFZSA-N 475.614 5.606 0 40 JKAB C[C@@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)Nc1ccccc1-c1ccccc1 12795496 LTNSDRHJLRGOIE-OAHLLOKOSA-N 492.025 7.391 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1 12860812 GRADVNJPXNJFLB-OAHLLOKOSA-N 480.362 6.183 0 40 JKAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N(C)CC(=O)Nc1ccccc1Br 12916604 WEDDMGOQKYZPHB-UHFFFAOYSA-N 478.799 5.245 0 40 JKAB O=C(CCSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)Nc1ccccc1F 13010825 HKMSXVCKNZYTFZ-UHFFFAOYSA-N 485.487 5.247 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)Cc3coc4ccc5ccccc5c34)ccc21 13134689 BRAFQVYFZPXASP-IBGZPJMESA-N 490.559 6.827 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13501080 OSRYYDJIZGHQCF-AREMUKBSSA-N 484.648 5.270 0 40 JKAB COc1cccc(-c2nn(Cc3cccc(F)c3)c(-c3cccc(OC)c3)c2Br)c1 13960686 AMEOAQQHAHNYSW-UHFFFAOYSA-N 467.338 6.184 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 14270999 ZLGAQAZDSSFJOG-SLZMIMFISA-N 473.425 7.293 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 14273621 CIXOVIOADMETPV-UHFFFAOYSA-N 462.037 6.212 0 40 JKAB CN1CCN(c2ccccc2NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1 14643782 KPUBFOBTEKVBPR-UHFFFAOYSA-N 486.019 5.126 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccncc1 15008639 QWQYVXLSHHELCG-XKZIYDEJSA-N 466.946 5.559 0 40 JKAB CC1=Nc2c(c(C)nn2-c2cccc(F)c2)[C@H](c2ccc(OCc3ccccc3Cl)cc2)S1 15106503 LMIMZKXGAOQNBA-VWLOTQADSA-N 477.992 7.438 0 40 JKAB Cc1cc2sc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)nc2cc1Cl 16284295 BVCLECQASNYTHO-UHFFFAOYSA-N 468.003 5.964 0 40 JKAB CC(C)(NC(=O)Nc1cccc(F)c1)c1cccc(C(C)(C)NC(=O)Nc2cccc(F)c2)c1 16323397 OWEUDPCEKUHDCZ-UHFFFAOYSA-N 466.532 6.078 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cc(Br)ccc3OC)n2)cc1Br 16995804 OKGWAFACXRHCLA-UHFFFAOYSA-N 498.196 5.605 0 40 JKAB CC1CCN(c2nc(Nc3ccc(SC(F)F)cc3)c3cnn(-c4ccccc4)c3n2)CC1 17246120 UODJOZNEPYHROZ-UHFFFAOYSA-N 466.561 6.110 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(OCCC(C)C)cc1 19818172 HTBGANPASYLWHR-FTJBHMTQSA-N 491.632 5.623 0 40 JKAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 20020161 PHVDFZKQBXNYBP-IBGZPJMESA-N 484.643 5.082 0 40 JKAB COc1ccc(Br)cc1C(=O)N[C@@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20258449 XQRPYJYNRMISDX-FQEVSTJZSA-N 498.764 5.681 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 20455480 WTQONNGKEWELNF-QHCPKHFHSA-N 484.621 5.882 0 40 JKAB CC[C@H](C(=O)Nc1cccc(OCc2cc(=O)n3nc(CC(C)C)sc3n2)c1)c1ccccc1 20859281 YUSNERBKDAODRK-QFIPXVFZSA-N 476.602 5.061 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22276629 WLTBEDKRUAUVQZ-UHFFFAOYSA-N 466.603 5.351 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C)cc2)cc1 22278628 ADOKYSABSZVGLN-UHFFFAOYSA-N 494.560 5.570 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430369 DBSFINBBVARFNY-XMMPIXPASA-N 450.604 5.075 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2cccc(Cl)c2C)cc1 22431903 VYIUTJMOQPMWLP-SFHVURJKSA-N 474.985 5.169 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1 23188101 UWJPMQMUJNYJKV-UHFFFAOYSA-N 487.522 5.237 0 40 JKAB O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccccc1SC[C@@H]1CCCO1 24134662 WEMDEQCQVQTZBH-FQEVSTJZSA-N 460.624 6.411 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ccccc2OCC(F)(F)F)s1 25049590 XVPQVIDVOGHXDO-UHFFFAOYSA-N 484.525 5.352 0 40 JKAB CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(C(C)C)c1 26843455 BGJAUAVBWLNXCL-UHFFFAOYSA-N 497.532 6.875 0 40 JKAB O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 27020436 ZOQOEPYUBPMBDO-FQEVSTJZSA-N 487.865 5.355 0 40 JKAB Cc1ccccc1C1=N/C(=C/c2cc3cccc(C)c3nc2Sc2ccc(Cl)cc2)C(=O)O1 27573039 BZRJOSGPUJOVBP-HZHRSRAPSA-N 470.981 7.001 0 40 JKAB O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1)c1cc(-c2ccc3c(c2)CCCC3)on1 27989795 BTNCPDMIUSGTNX-VWLOTQADSA-N 464.009 5.831 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 28208735 VUZKZDZDFUFDFX-UHFFFAOYSA-N 469.006 5.361 0 40 JKAB Cc1cc2oc(C(=O)NC[C@@H](c3ccc(C(C)C)cc3)N3CCOCC3)c(C)c2cc1Cl 28291624 CMGWTKQHBRZPRO-QHCPKHFHSA-N 454.998 5.630 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCCc3ccccc32)cc1 30752963 MOAVWSWBFHXLCS-UHFFFAOYSA-N 489.641 5.066 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccc(C)cc1 30871419 ULKJKKHVVJYAKM-XMMPIXPASA-N 468.644 5.423 0 40 JKAB Cc1cc(NC(=O)COc2ccc3ccccc3c2)ccc1NC(=O)c1cc2ccccc2o1 32114705 GZMAZHHPLJAIEP-UHFFFAOYSA-N 450.494 6.164 0 40 JKAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)c4sc5ccccc5c4C)C3=O)ccc2c1 32829698 MFJBJAFEQNQHRW-SANMLTNESA-N 458.539 5.021 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cccc(F)c4)cc3s2)c1 33018940 XDJPCEGGNFECTH-UHFFFAOYSA-N 466.563 6.119 0 40 JKAB COC(=O)COc1cc(-c2ccccc2)nc2ccc(NC(=O)Nc3cccc(Cl)c3C)cc12 33129221 HQBGOBWACCQTOP-UHFFFAOYSA-N 475.932 6.059 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O)Nc1ccc(F)cc1F 34719004 STRQCEBWARMMFH-VXLYETTFSA-N 474.872 5.553 0 40 JKAB O=C(c1cccnc1)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 35374563 MZVZHDUUHPBUDG-IYXIZZNPSA-N 496.419 5.207 0 40 JKAB CCCCc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4c(Cl)cccc4Cl)o3)S2)cc1 35648072 XXRMAJJWTWLSND-STZFKDTASA-N 471.409 7.678 0 40 JKAB Cc1ccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)cc1 36611290 KKPSLTKVFZIVQO-UHFFFAOYSA-N 468.192 7.040 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(CC)cc3)no2)cc1 38651840 BOATXUCVKORPKP-UHFFFAOYSA-N 469.588 5.251 0 40 JKAB FC(F)(F)Oc1ccc(-n2c(-c3ccc(Cl)c(Cl)c3)cnc2SC2CCCC2)cc1 44088067 ZBQXJVRWHVKALB-UHFFFAOYSA-N 473.347 7.779 0 40 JKAB CC1CCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)cc2)CC1 44900390 ZRTYDOPKETYFPR-UHFFFAOYSA-N 498.048 5.625 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC)c2ccc(C)cc2)c2ccc(C)cc2)cc1 44900595 IKMKRJWZWBPHJA-AREMUKBSSA-N 480.630 5.165 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)N[C@@H](C)c5ccccc5)C4)nc23)cc1 49421298 SFFVKDORCFDUOD-RXVVDRJESA-N 472.614 5.054 0 40 JKAB COc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)cn2)cc1 49422186 PATOPSWJGMUEAD-UHFFFAOYSA-N 460.921 5.098 0 40 JKAB CC(=O)N1c2ccc(S(=O)(=O)N(c3ccc4[nH]ccc4c3)[C@@H](C)CC(C)C)cc2C[C@H]1C 58186106 HJUSPKPPVXFBOY-MSOLQXFVSA-N 453.608 5.095 0 40 JKAB Cn1c([C@H](NC(=O)Nc2ccc(F)cc2Br)c2ccccc2)nc2ccccc21 58310028 NCXFTZHWJYUQOU-HXUWFJFHSA-N 453.315 5.386 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)NCc1ccccc1Cl 67689423 DDSJUPCRHFRLNB-UHFFFAOYSA-N 484.408 5.160 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(C(C)=O)cc2)cc1 71328057 MTMWOEURBZTPRW-UHFFFAOYSA-N 451.592 5.377 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@@H]1CCCN1C(=O)OCc1ccccc1)C1CCCC1 72215617 KLVRUYDLJVJWPW-QHCPKHFHSA-N 465.594 6.239 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 72229918 MAAYUSUOEDYZDT-HSZRJFAPSA-N 472.755 7.241 0 40 JKAB CCc1nn2c(c1-c1ccccc1)N[C@@H](c1ccc(C)cc1)C[C@@H]2C(=O)NCc1ccccc1 96194541 BGQDIVHRVFOOPT-CLJLJLNGSA-N 450.586 5.835 0 40 JKAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 100929527 OJAHSHKFJAWMCC-SXMJFFMQSA-N 465.775 5.280 0 40 JKAB COc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccc(F)cc4)nn32)cc1 101012440 KONMSABIZCQVPU-QFIPXVFZSA-N 475.911 5.388 0 40 JKAB CC(=O)c1ccc(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)cc1 101621086 ZFVHXCGKIZESTL-HYARGMPZSA-N 450.416 5.548 0 40 JKAB COc1ccc(N2C(=O)/C(=C\Nc3ccccc3Cc3ccccc3)c3ccccc3C2=O)cc1OC 103004393 IXXFLMHILNAGJT-QOMWVZHYSA-N 490.559 5.935 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OC(=O)c1ccc(Cl)cc1 106698478 NOMXTHUJNGUHGU-XKZIYDEJSA-N 497.931 5.943 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OCC 106724938 GXGQOVACJASHAD-STZFKDTASA-N 490.419 6.263 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc1OC 106732491 BMVRCFCINUCQAS-FAPYRAKZSA-N 476.392 5.872 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2cc(Cl)ccc2C)cc1 113934416 SVLPBXOFSMZHGZ-UHFFFAOYSA-N 464.921 5.069 0 40 JKAB C[C@@H](OC(=O)c1ccccc1SCC(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)C(=O)c1ccc(F)cc1 195528887 KSXKJWWTQCGDDP-XDXFJZLPSA-N 483.605 5.287 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 222504029 VZSFDKQVJUCYCP-YKSBVNFPSA-N 456.652 5.208 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222574736 HMGJCHCQUGIXSU-AREMUKBSSA-N 493.047 5.440 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)CCCN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)s2)cc1 222680551 UQWVLRBOOHBXOE-UHFFFAOYSA-N 499.445 5.005 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 222703595 WBFBSDXUQVYMTP-HXUWFJFHSA-N 490.258 6.175 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc2c(c1)CCCC2 222933926 OQKRBLBNJXTGBX-QGZVFWFLSA-N 469.006 5.511 0 40 JKAB CC(C)CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223220048 CDXVGXCBUIDELP-HHHXNRCGSA-N 476.592 5.007 0 40 JKAB Cc1ccc([C@@H](NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)c2ccccc2)cc1 223230392 HBMUADGXHFRJBJ-MHZLTWQESA-N 464.631 5.064 0 40 JKAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1 223267707 JXAOFZSINZKUPF-HHHXNRCGSA-N 458.602 5.060 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 223350612 MVWNHDNALYNFEF-SVEHJYQDSA-N 470.657 5.709 0 40 JKAB O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223357052 PYEKMZXWGLYKFX-WJOKGBTCSA-N 476.620 5.748 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1C(C)C 223357587 HPDGCVGLCQMZHE-HXUWFJFHSA-N 472.651 5.039 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 223414490 OECUJDSOMDJWKF-VAVYLYDRSA-N 470.657 5.709 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 223711652 HTSPIBGBDBYOJX-WXVAWEFUSA-N 492.660 5.781 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)C)ccc2Cl)cc1 223767956 IAGOCFRLSNXNHD-UHFFFAOYSA-N 487.021 5.381 0 40 JKAB Cc1ccccc1CN(C(=O)CCCOc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1 223778908 PZACRSXHAGRXRR-FQEVSTJZSA-N 457.014 5.284 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 223831680 BJTPMEXDJUUQSG-LOSJGSFVSA-N 473.623 6.402 0 40 JKAB Cc1nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)c(Cl)cc1Br 223995634 RNGVAGUHTYUKJQ-UHFFFAOYSA-N 487.294 6.648 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 224019949 CWYTUASLVCYNNV-MHZLTWQESA-N 472.629 5.355 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)ccc1NC(=O)C(C)C 224083473 VRMVKLFSQCLFJF-FTJBHMTQSA-N 487.673 5.915 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)c1 224085698 NFMIGJBLDMVYCX-UHFFFAOYSA-N 478.658 5.324 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224228801 IPDVGVKPUYNASR-HXUWFJFHSA-N 457.058 5.760 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)cc1 224277076 HBRKDXZLNLIGOI-IZZNHLLZSA-N 454.599 5.675 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)cc1C 224337614 KTCIQOFHRAWPII-GOSISDBHSA-N 465.421 5.179 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224376933 ZRNRELHDNDLXTQ-SXOMAYOGSA-N 468.626 6.181 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)cc1 224409006 NCYVYNWSKPVZKQ-DQEYMECFSA-N 458.562 5.587 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 224580025 HMLTYJUNLKFFTM-BJKOFHAPSA-N 494.041 6.665 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccccc1 224722333 JZDOFAKDVJQJJX-LJQANCHMSA-N 487.438 5.084 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc1 224773884 LZEBHENRJUMKRN-UHFFFAOYSA-N 466.603 5.111 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 224789699 HYZNPFGGHVHECH-MRXNPFEDSA-N 497.850 5.892 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Cl)c1 224863812 OKEYMPXEYHJSOV-GOTSBHOMSA-N 481.408 6.062 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 224943047 XIINQGJXNIZWHI-GOSISDBHSA-N 471.428 6.023 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)cc2)S(C)(=O)=O)cc1 224950984 NAKKQDSWRQNJOI-UHFFFAOYSA-N 477.630 5.204 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224956333 TYNILZNRRWOKDI-LJQANCHMSA-N 489.081 5.448 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225034426 XFGSFQKRJFQVDO-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1OC 225201191 BZBJZJFCDZRFOF-IZZNHLLZSA-N 489.645 5.532 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 225344247 BPDHROBWGNROPH-ZWKOTPCHSA-N 479.448 5.828 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225519534 IJKJEKPZSILEIQ-GJZUVCINSA-N 499.655 5.611 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 225632587 DLHNURCZSJNKIE-MRXNPFEDSA-N 453.435 5.169 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)c1 225651762 NAQJVKQGGFPDRQ-WUFINQPMSA-N 495.652 5.490 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 225715238 ABHQOCJYNIESTD-KSFYIVLOSA-N 499.866 6.056 0 40 JKAB C[C@@H](NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 225986289 IYQWNWINPLLWQJ-MRXNPFEDSA-N 477.413 5.238 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@@H](c6ccccc6)[C@@H](C5)[C@@H]4C3=O)cc2)cc1 226395908 KYYXOERTNPUFPG-UMESGILHSA-N 450.538 5.177 0 40 JKAB C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)/C(=C\c3ccc(Br)cc3)C[C@H]12 253499712 SQSATFFWMCAYDW-XXRNYFGOSA-N 457.452 6.127 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)c(C)c2nc1O)C[C@H]1CCCO1 253500457 PDQMPBGPOXUIFA-DNQXCXABSA-N 478.641 5.181 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2cc(O)ccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 257292928 QNMHWDAIOJGKDD-LLGBQNBKSA-N 471.638 6.385 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 408545696 MMYYEXSRNGFOIW-UHFFFAOYSA-N 468.644 5.243 0 40 JKAB COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1NC(=O)c1cccc(Cl)c1 408559409 WVPSLALCIMJBRB-UHFFFAOYSA-N 499.032 5.244 0 40 JKAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 408576388 TVSCUWVWISRHFQ-UHFFFAOYSA-N 453.007 6.367 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccccc2Cl)cc1 408576429 HBTBZPIUXPZAHJ-UHFFFAOYSA-N 495.366 5.472 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(Cl)cccc3Cl)cc2)cc1OC 408579379 GOJHJNLXNOTJRY-UHFFFAOYSA-N 495.384 5.088 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)c2ccccc2C)cc1 408604602 HGLDKVOJNQZSMF-UHFFFAOYSA-N 484.621 5.405 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(Cl)c1OCC(=O)Nc1ccccc1 408614064 XXNQIROLSGPJKU-UHFFFAOYSA-N 454.910 5.067 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1)S(C)(=O)=O 408627238 YQFWZKWGDJQGPB-UHFFFAOYSA-N 486.593 6.006 0 40 JKAB Cc1nnc(S/C(=C\c2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)O)o1 408632459 QFUJDRSEBBBMAJ-GRSHGNNSSA-N 470.348 5.361 0 40 JKAB Cc1c(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)c2ccccc2n1Cc1ccccc1F 408633222 JBQIYIJVOLKCJU-OYKKKHCWSA-N 457.530 6.231 0 40 JKAB CC[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C1)C(=O)c1ccccc1 408637456 KRPLWBCVVBBZFB-AJTFRIOCSA-N 499.607 6.334 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 408644751 RQYSEMHGKAXAMN-KRWDZBQOSA-N 465.347 5.541 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C(=O)c3ccc(C)cc3)C(=O)[C@H]2C1 408655880 SAKRIXPOFBACST-VDGAXYAQSA-N 499.394 5.272 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 408672838 XKVCKQVMBVWKMC-UHFFFAOYSA-N 460.917 5.749 0 40 JKAB Cc1ccccc1N1C(=O)c2ccc(C(=O)N3[C@@H](C(=O)c4ccccc4)[C@H]3c3ccccc3)cc2C1=O 408675948 CGEQAQSMMVFUPG-OMKZWDOSSA-N 486.527 5.244 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)C(=O)[C@@H]2C1 408679705 GYTFQGPKDBHOGD-LADGPHEKSA-N 479.536 5.037 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2cccc(Cl)c2)cc1 408694734 MEMNRJVMBRSRPC-UHFFFAOYSA-N 496.954 6.641 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc4ccccc4c3)nn2-c2ccc(Br)cc2)c1 408697302 IQLKKXUEJSIMDS-UHFFFAOYSA-N 483.369 6.411 0 40 JKAB C[C@@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408921018 QYZCWRBFBLNBRG-CQSZACIVSA-N 481.426 5.914 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccccc2C)c(C(=O)Nc2ccc(C)c(C)c2)c1C 409109375 CLCLXPYTGLXVAD-UHFFFAOYSA-N 450.560 5.663 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Cl)c1OCc1ccc(Br)cc1 409114492 JZKAAYIXKFLELW-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n(-c3ccc(CC)cc3)c(=O)c2c1C 409115450 JFCJQYCRPPOSJL-HDICACEKSA-N 497.730 6.152 0 40 JKAB COc1ccccc1OCCCn1cc(/C=C2\SC(=O)N(C(C)C)C2=O)c2ccccc21 409132648 QRIQDXZTGLWHRT-HAHDFKILSA-N 450.560 5.564 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)cc1 409174862 WIFQZDVDEXJVMA-UHFFFAOYSA-N 496.515 5.533 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc1OC 409177452 FEDIOJUJPFGSOL-JCMHNJIXSA-N 468.575 5.112 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(OC)cc1 409198252 AWXBRXDMYFMBID-XKZIYDEJSA-N 491.927 5.619 0 40 JKAB Cc1sc(NC(=O)CCC(=O)c2ccc(Oc3ccccc3)cc2)nc1-c1ccc(Cl)cc1 409201018 UMZFFWAGZMZIRT-UHFFFAOYSA-N 476.985 7.166 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1 409226837 WBSNLZZDSZOGNS-UCQKPKSFSA-N 493.968 5.847 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3cn(Cc4ccc5ccccc5c4)c4ccccc34)C2=O)c1 409228141 UPAUDEWGQNZVTN-OGLMXYFKSA-N 471.560 6.244 0 40 JKAB Cc1ccc(NC(SCc2ccc(Cl)cc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 409370076 KNLJIQQQMLBBSM-UHFFFAOYSA-N 478.401 5.218 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3c[nH]c4ccc(Br)cc34)C2=O)c(C)c1 409374197 KSLOEYSJAPYQEQ-UWVJOHFNSA-N 498.402 5.531 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1ccccc1Cl 409379092 VIZZBVVKVXPADC-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 409385753 CNKSJFDZDSNZHZ-UHFFFAOYSA-N 471.022 5.403 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 409412408 WEGMBLXADIJEEZ-UHFFFAOYSA-N 471.022 6.353 0 40 JKAB O=C(Nc1nc([C@@H]2CCCN2C(=O)c2cc3ccccc3nc2O)cs1)c1ccc(Cl)cc1 585267793 RJYXAZWTEOMNDW-FQEVSTJZSA-N 478.961 5.280 0 40 JKAB O=C(CCOc1ccc(F)cc1)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643576181 QWWIOKQIVORKSK-UHFFFAOYSA-N 464.537 5.764 0 40 JKAB O=C(c1cnc2ccccc2c1)N1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 1848353509 SJVUWFSMSUKMOJ-FQEVSTJZSA-N 461.487 6.335 0 40 JKAB Cc1cc(OC[C@@]2(O)CCCN(C(=O)Cc3c(F)cccc3Cl)CC2)cc(C)c1Cl 2037912223 HZIUMTOUKFPNJE-HSZRJFAPSA-N 454.369 5.114 0 40 JKAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(CC2(O)CCN(c3ccccc3C)CC2)CC1 2037946971 NGIJLSMCZDFHLU-UHFFFAOYSA-N 493.475 5.193 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(Cc4ccccc4)cc(C(F)(F)F)c3c2N)cc1OC 664836 BVBNENKWRBXIJK-UHFFFAOYSA-N 487.503 5.758 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(COc4ccc5c(c4)CCC5)o3)c2C(N)=O)C1 671880 ZOHJLYJPFMILOK-GOSISDBHSA-N 492.641 5.911 0 40 JKAB COc1cc(NC(=O)COc2ccccc2C)c(Cl)cc1NC(=O)c1ccc(Cl)cc1 694551 MEGTVMDHQQBBIJ-UHFFFAOYSA-N 459.329 5.580 0 40 JKAB CC(=O)Nc1ccc(C(=O)N(Cc2ccco2)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1 709053 CAYAHNKHBWVYHU-UHFFFAOYSA-N 487.600 5.839 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 870728 WVMCJXUAQGRIMH-UHFFFAOYSA-N 486.977 5.383 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)CC(=O)Nc3ccccc3)n2-c2ccccc2)cc1 898454 XRSUIUAVENXAJD-UHFFFAOYSA-N 486.597 5.099 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1 922431 KRVYFPMUOISDEX-RUZDIDTESA-N 480.655 5.778 0 40 JKAB Cc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(F)c(Cl)c1 1332129 RMAHMLLHUSMDRF-XMMPIXPASA-N 492.913 5.743 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cc1cccs1 1336065 BONRHNZWGMGGHC-XMMPIXPASA-N 454.567 5.242 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@@H](C)CC5)c1 1339624 TZRKKMAKGPUFKE-ZDUSSCGKSA-N 491.642 5.275 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccc(Cl)c3)cc2c1 1366967 OMFGKOYCWZEVAO-UHFFFAOYSA-N 490.943 5.152 0 40 JKAB CC(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 1854319 YHYJXZNSOGZECA-UHFFFAOYSA-N 496.057 6.632 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 1862504 JLHZTECDOYLBAM-KPKJPENVSA-N 495.406 7.760 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1ccccc1Br 1919154 QEGWPJZIXSEGRB-UHFFFAOYSA-N 488.359 5.150 0 40 JKAB CCCCCCn1c(O)c(C(=O)Nc2ccc(I)cc2)c(=O)c2ccccc21 2056436 XFRXXFIGOCOIPU-UHFFFAOYSA-N 490.341 5.144 0 40 JKAB Cc1ccc(N(Cc2ccc(Br)cc2)C(=O)COc2ccc3ccccc3c2)cc1 2066318 XFHUHGGQDIGOLY-UHFFFAOYSA-N 460.371 6.523 0 40 JKAB CCCCOc1ccc(C(=O)Nc2c(C(=O)c3ccc(OC)c(Cl)c3)oc3ccccc23)cc1 2202971 JYFCAERFHDCFNN-UHFFFAOYSA-N 477.944 6.757 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1Nc1nc2ccccc2nc1N1CCOCC1 2326488 KOWRQINDXKQGBM-UHFFFAOYSA-N 474.586 5.424 0 40 JKAB Cc1ccc(NC(=S)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 2328790 QQWNUGOJGZJRKS-UHFFFAOYSA-N 496.079 8.161 0 40 JKAB CCc1ccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)cc1 2329350 ILAAOUJQJCQXCM-UHFFFAOYSA-N 489.688 8.070 0 40 JKAB COc1ccc(CSC(C)(C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2386116 VLSRXSQDFSBEAO-RUZDIDTESA-N 491.609 5.699 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)s1 2408453 NELBKKFFZDNNME-LJQANCHMSA-N 469.925 5.385 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccc(OC)cc4)c(C(F)(F)F)oc3c2)cc1 2419953 RDEUMCATNJYELI-UHFFFAOYSA-N 470.399 5.715 0 40 JKAB biogenic COc1ccc(CCNc2nc(SC)nc3c2sc2nc(C(C)C)c4c(c23)CCC4)cc1OC 2421470 UTCRXGUMALCLOT-UHFFFAOYSA-N 494.686 6.245 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)cc1 2446557 MOMGHAZYBRWBEK-UHFFFAOYSA-N 497.451 7.095 0 40 JKAB O=C(CSc1nc(-c2cccs2)n[nH]1)Nc1ccccc1Sc1ccc(Cl)cc1 2653372 KBUYXMPDYHOHSF-UHFFFAOYSA-N 459.021 6.069 0 40 JKAB CCc1ccc(-c2nnc3c4cc5c(cc4n(Cc4ccc(OC)cc4)cc2-3)OCCO5)cc1 2692224 ROLVWYCYWAPJFX-UHFFFAOYSA-N 451.526 5.594 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(NCCc4ccc(Cl)cc4)ncnc32)cc1 2715189 YFNDQVQPMCTTPP-UHFFFAOYSA-N 468.988 6.794 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(NC(=O)c2ccccc2)c(Br)c1 2742238 LVHHDGIONILMLJ-UHFFFAOYSA-N 494.172 6.026 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3cccc(Cl)c3C)c3ccccc3n2)cc(OC)c1OC 3204369 FAOCTDUJKOSNAE-UHFFFAOYSA-N 462.933 6.142 0 40 JKAB Cc1ccc([C@@]2(C(F)(F)F)N=C(O)C(C(=O)OCc3ccccc3)=C3Sc4ccccc4N32)cc1 3261794 RUWBICDNTDEXGK-RUZDIDTESA-N 496.510 6.248 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)n2-c2ccccc2C(C)C)cc1 3270212 RYRCCYJILXZEFB-OAQYLSRUSA-N 482.653 6.436 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(Cc2ccccc2)C(C)(C)C)nnc1-c1cccnc1 3295882 YPWJEPMBCKXRMC-UHFFFAOYSA-N 471.630 5.557 0 40 JKAB O=C(c1ccccc1)[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1ccccc1 3329073 IWCNIDBASLCNFR-VWLOTQADSA-N 474.029 7.430 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Nc3ccccc3Sc3ccccc3)cc12 3339634 USGCPNANECSAKN-UHFFFAOYSA-N 476.026 7.452 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3 3347043 SZAAGTXNNNGAOH-UHFFFAOYSA-N 491.638 5.125 0 40 JKAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nc2ccc(Oc3ccccc3)cc2s1 3360783 JMCTXVMCEMTILM-UHFFFAOYSA-N 457.511 5.104 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3N2)cc1 3584043 UAULIHHGCKMLQU-SJLPKXTDSA-N 484.400 5.823 0 40 JKAB C[C@H](Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)N1CCC(C(=O)c2ccccc2)CC1 4289190 BKHLFOUXKCGIPA-IBGZPJMESA-N 497.513 6.387 0 40 JKAB CCCCCC(=O)OCCC[C@H](CC[C@H](C)OC(=O)CCCCC)OC(=O)CCCCC 4684193 PLZKFJJYDMXQPJ-XZOQPEGZSA-N 456.664 6.674 0 40 JKAB CCOc1ccc(NCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)cc1 6090038 PZNLVEHGEFJBAF-UHFFFAOYSA-N 450.995 6.224 0 40 JKAB Cn1c(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)nc(-c2ccccc2)c1-c1ccccc1 6198920 NMVHKSSFELXXCR-UHFFFAOYSA-N 457.382 6.035 0 40 JKAB COc1ccccc1OCCSc1nc2ccccc2n1CCOc1ccccc1OC 8440357 PVCDIPQQLYAKKS-UHFFFAOYSA-N 450.560 5.304 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1cccc(Cl)c1 8440362 AFEQMWWXKVFWAD-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB O=C(Cc1csc(-c2ccccc2)n1)Nc1nc(-c2cccc(Br)c2)cs1 8717902 QQDWCURLDIJIEI-UHFFFAOYSA-N 456.390 5.877 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl 8739219 GKOASOORRLWNQC-QFIPXVFZSA-N 484.452 6.616 0 40 JKAB COc1cc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)cc(OC)c1OC 8831898 YMQFJYZFTXCGQM-UHFFFAOYSA-N 473.312 6.080 0 40 JKAB O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(OCc2ccccc2)cc1 8832903 HYXLMGFZQWRTBX-UHFFFAOYSA-N 479.565 5.126 0 40 JKAB COc1cccc(C(=O)C[C@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccc(Br)cc32)c1 8927749 QPKIHIBHUVRIGT-AREMUKBSSA-N 494.385 5.082 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3ccc(C)s3)c3cc(Br)ccc32)c1 8927758 KVKQOFXBURCBJB-DEOSSOPVSA-N 484.415 5.443 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccc3c(c2)[nH]c2ccccc23)cc1 9052154 LUIPUIQRQQYGGP-UHFFFAOYSA-N 465.509 5.600 0 40 JKAB O=C(CSc1nnc(-c2cc3ccccc3cc2O)o1)Nc1c(Cl)cc(Cl)cc1Cl 9057066 IELNLAGHXQNYRP-UHFFFAOYSA-N 480.760 6.286 0 40 JKAB C[C@@H](c1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1-c1ccc(F)cc1)N1CCCCC1 9285726 HGNDREUPOGGBSF-INIZCTEOSA-N 499.015 5.949 0 40 JKAB COc1ccc2[nH]cc(/C=C/c3nc4ccccc4c(=O)n3-c3ccc(Br)cc3)c2c1 9308135 WABAJMRERDZWGC-AWNIVKPZSA-N 472.342 5.809 0 40 JKAB Cc1ccc(-c2nc3cccnc3s2)cc1NS(=O)(=O)c1ccc(Br)cc1 9403996 FVTPHWMLTMUFFJ-UHFFFAOYSA-N 460.378 5.230 0 40 JKAB COc1ccc(CC(=O)Nc2c3c(nn2-c2ccc(Oc4ccccc4)cc2)CSC3)cc1 9404520 IKXQWJLMFUBLOX-UHFFFAOYSA-N 457.555 5.601 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccc(Cl)cc2)n1CCc1ccccc1 9413332 NDDVRJIGFVVNFT-UHFFFAOYSA-N 493.057 5.891 0 40 JKAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCC[C@H]4c4ccc5c(c4)OCCO5)cc3)o2)cc1 9516603 FBCTXXJAHXEJTL-QHCPKHFHSA-N 467.525 5.461 0 40 JKAB CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)n2)cc1 9601657 CKZZGIJZAILPCP-UHFFFAOYSA-N 465.604 5.324 0 40 JKAB CC(C)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 9805421 HPCAFMWWMSRGQL-UHFFFAOYSA-N 476.520 5.663 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccccc1F 9846224 IHIKRSVROZJXCD-UHFFFAOYSA-N 460.317 6.068 0 40 JKAB O=C(CSc1nnc2sc3ccccc3n12)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9957965 LQWMYNCOGSPUKV-OAHLLOKOSA-N 481.653 5.537 0 40 JKAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 10218703 BAFOMACZIVENBO-UHFFFAOYSA-N 466.584 5.165 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1 11990373 KPEXCNNAMOGCNT-URXFXBBRSA-N 466.324 5.351 0 40 JKAB O=C(N[C@H](c1ccccc1)c1cccs1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 12110882 VRHYPBSDBMVPCH-HSZRJFAPSA-N 466.559 5.207 0 40 JKAB COc1ccc(OCc2c(C(=O)Nc3ncc(Cc4ccc(F)cc4)s3)oc3ccccc23)cc1 12273963 FNHWHGPGKFXSSR-UHFFFAOYSA-N 488.540 6.459 0 40 JKAB Cc1sc2nc(CN(Cc3ccccc3)C(=O)C34CC5CC(CC(C5)C3)C4)[nH]c(=O)c2c1C 12444597 OVTWGARFFINNOU-UHFFFAOYSA-N 461.631 5.347 0 40 JKAB Cc1ccc(C)c([C@H]2C[C@H]([C@@H](C)c3ccccc3)Nc3c(C(=O)O)cc(Br)cc32)c1 12447137 IMXDIIJFEQFWHF-XVWGUNQUSA-N 464.403 6.884 0 40 JKAB Cc1ccccc1NC(=O)[C@@H](C)Sc1ncc(-c2ccc(F)cc2)n1CC(=O)NC1CCCCC1 12474715 XYGBNSIDWUTLSC-LJQANCHMSA-N 494.636 5.566 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)OCC(=O)Nc3cccc(Cl)c3)nc3ccccc32)cc1 12546315 QWZARNJMEPNGOL-UHFFFAOYSA-N 495.988 5.352 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2cc(C)cc(C)c2)cc1OC 12600476 DPKNVPDZTFUOAT-ACCUITESSA-N 453.542 5.825 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)c3sc4ccccc4c3Cl)cc2c1 12644025 GCMMIODBWKFUAE-UHFFFAOYSA-N 487.024 6.801 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)COC(=O)c1cc(C)oc1C 12645686 GWJJJNRNRWLMHO-UHFFFAOYSA-N 496.368 5.904 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)COc1ccc(Cl)cc1C)CC2 13042208 XLIHSQJYHIEEKR-XMMPIXPASA-N 457.979 5.280 0 40 JKAB COc1cc(C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OCc1ccc(Cl)cc1Cl 13129348 WLXZZFCFRUUCOA-UHFFFAOYSA-N 484.335 6.102 0 40 JKAB COCCn1c(S[C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nnc1-c1ccccc1 13147824 MMGUACUKWGAZEL-QHCPKHFHSA-N 458.587 5.372 0 40 JKAB Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)c2c1 13322436 GXXUPNUWDKMJEK-UHFFFAOYSA-N 466.629 5.332 0 40 JKAB C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 13334851 KPKYWYZPIVAHKU-ZMRQJWSASA-N 482.705 6.745 0 40 JKAB COc1ccc(-c2ccc(Cn3c(Cc4ccccc4)nc4ccc(NC(C)=O)cc4c3=O)cc2)cc1 13496500 QTHFJQONKJOREF-UHFFFAOYSA-N 489.575 5.670 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)o1 13497552 YPNUWOQMSZUWQD-DEOSSOPVSA-N 454.567 5.160 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499467 DODOPCQAAUTLQE-RUZDIDTESA-N 462.642 5.533 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499583 HYLCCVUGQJLANQ-HHHXNRCGSA-N 496.615 5.316 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C)c(F)c2)cc1 13502337 AJTQPLAHKLLULP-SANMLTNESA-N 475.564 5.375 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccs3)c(-c3cccs3)n2)cc1 13566452 JQCMUCDARQJKOA-UHFFFAOYSA-N 452.586 5.262 0 40 JKAB Cc1cc(Br)ccc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 14272907 AKQWEQOKABCXCA-WEVVVXLNSA-N 451.147 6.976 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1C 14278063 KQBPHJKIBSDLAG-YRNVUSSQSA-N 477.358 6.535 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(Br)c(C(C)C)cc3-c3[nH]c4ccc(F)cc4c3[C@@H]12 15021817 IISBECMZSNLIHV-IEUSDUHPSA-N 498.436 7.578 0 40 JKAB Cc1c(-c2ccccc2)sc2nc(SCC(=O)c3ccc(C4CCCCC4)cc3)[nH]c(=O)c12 15379166 PTIMICONAXFNDL-UHFFFAOYSA-N 474.651 6.983 0 40 JKAB O=C(Nc1ccncc1)c1nc(SCc2ccc(Cl)cc2)ncc1Sc1ccccc1 15835393 WOGGMWLRHVYNIA-UHFFFAOYSA-N 465.003 6.221 0 40 JKAB Cc1c(CCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 15954898 OSNVCLZPZVHEDO-DFXYEROKSA-N 485.580 5.601 0 40 JKAB biogenic C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 16035451 KQDLZDFDVOAOKA-LAUBAEHRSA-N 499.478 5.543 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)no3)nc3ccsc3c2=O)cc1 16843035 YFRXFFQTKRNFOM-UHFFFAOYSA-N 497.001 5.842 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3c(-c4ccc(C)cc4)csc3c(=O)n2CC)c1 16846738 NBNFJZWAQCEVKN-UHFFFAOYSA-N 463.628 5.747 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)n2ncnc2N1 17086283 DKZHDYIOVVGUAH-RUZDIDTESA-N 485.975 5.747 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc(OCc3ccc(Cl)cc3)c2)n2ncnc2N1 17086293 HMKJMBQYZKVQBS-RUZDIDTESA-N 485.975 5.747 0 40 JKAB CC1CCN(c2ccc(-c3ccc(NS(=O)(=O)c4ccc(F)c(C(F)(F)F)c4)cc3)nn2)CC1 17246086 FSKNZUKIPVLGRW-UHFFFAOYSA-N 494.514 5.339 0 40 JKAB O=C(c1ccccc1Cl)N1CCC(CCCC2CCN(C(=O)c3ccccc3Cl)CC2)CC1 19597495 UEVTZUPZUJLKAW-UHFFFAOYSA-N 487.471 6.568 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(Br)cc3)=NN12 19798982 DYZBMYDWVIJHMS-NFBKMPQASA-N 467.750 5.855 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccccc1Br 19856382 BRUSZSAKVSOXSQ-UHFFFAOYSA-N 491.432 5.005 0 40 JKAB CC(C)c1ccc(NC(=O)Cn2c(-c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 19996699 LSXXVRVYTQFCQR-UHFFFAOYSA-N 457.599 5.766 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)Cc2cccc(C)c2)cc1 20012589 VHYPLOWXGIFLEG-FQEVSTJZSA-N 471.022 5.025 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)ccc3o2)cc1 20411322 VIXSWIBGJPZPMX-OAHLLOKOSA-N 469.368 7.331 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Br)cc3)on2)sc(C(=O)CC)c1C 20572812 KQWXTGVNMJPDPX-UHFFFAOYSA-N 491.363 5.496 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CCCCC3)sc2n1)c1cccs1 20583127 CIIUOPOKFYHJIN-UHFFFAOYSA-N 482.656 5.805 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 22232108 BUEWYDAGYYSDJH-UHFFFAOYSA-N 487.021 5.195 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22318343 KLWHOCYUGIWAHG-AREMUKBSSA-N 480.630 5.083 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4cccc(C)c4)cc3n2)cc1 22714193 LPDUAXAHSNZMGW-UHFFFAOYSA-N 478.021 5.852 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)COc1ccc(Br)cc1 22718096 VDSXEJJQZGKISJ-UHFFFAOYSA-N 481.346 5.900 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)cc1 27020416 TWVHVQULIGBXJJ-IXDOJHRFSA-N 452.620 5.311 0 40 JKAB Cc1ccc(N2C(c3ccccc3)=NC3=S2N(c2ccc(C)cc2)C(c2ccccc2)=N3)cc1 27345326 PIDJGPCCPJJQCK-UHFFFAOYSA-N 460.606 6.724 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4cccc(C)c4)n3-c3ccccc3)n2)cc1 32687148 BLNLBJDHLFBGCI-UHFFFAOYSA-N 497.649 6.405 0 40 JKAB CCOc1ccc(NC(=O)Nc2ccc3nc(-c4ccccc4)cc(OCC(=O)OC)c3c2)cc1 33129214 FLCYSGPBIGFKGJ-UHFFFAOYSA-N 471.513 5.496 0 40 JKAB COc1ccccc1NC(=O)Nc1ccc2nc(-c3ccc(C)cc3)cc(N3CCOCC3)c2c1 33292785 WABFLGHQHUHFOI-UHFFFAOYSA-N 468.557 5.699 0 40 JKAB Cc1ccc(NC(=O)CCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1Br 33326081 SXLZWMLIXDCZNH-GOSISDBHSA-N 472.408 5.450 0 40 JKAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3Cl)c(=O)c21)NCc1ccccc1Cl 35399720 GIIBPZKDJAYAIQ-UHFFFAOYSA-N 491.378 5.023 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccccc3C)=NC2=O)ccc1OCc1ccc(Cl)cc1 35645783 PGAAIRPLMLALAE-BUVRLJJBSA-N 479.001 6.709 0 40 JKAB Cc1ccc(SCCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 44792682 VQUBKKOSYNXNFO-UHFFFAOYSA-N 482.671 5.024 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Br)cc4)nccn3n2)cc1 46005265 AKNUXIHLIMUHCZ-UHFFFAOYSA-N 453.365 5.198 0 40 JKAB FC(F)(F)c1ccc2ccc(Oc3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)cc2n1 48287642 GYSNRMSIFGEQRF-UHFFFAOYSA-N 486.519 5.372 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 57523023 PFLVYHABMRRFDA-UHFFFAOYSA-N 460.603 5.539 0 40 JKAB Fc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CC=C(c3ccc(F)cc3)CC2)cc1 57613858 JNHCHGLCARFEEX-RUZDIDTESA-N 461.491 5.017 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 57640920 IXNWIMWNTBLIRJ-SANMLTNESA-N 486.620 5.182 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641849 AAYGXCDOKXESRU-MHZLTWQESA-N 484.648 5.708 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CNc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)cc12 57712627 CRKZDPSHDYYERV-UHFFFAOYSA-N 452.602 5.079 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cccc2c(Cl)c(C(=O)NC(C)(C)C)sc12 59294151 PEZGHVUHJUTLMP-UHFFFAOYSA-N 495.826 6.106 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)cc1 67217627 UXDKSOQBIYKELJ-UHFFFAOYSA-N 471.554 5.580 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2ccsc2c1=O 67689809 XFSHICQULZZAOK-UHFFFAOYSA-N 479.627 5.171 0 40 JKAB CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CN6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 70688153 RRKWIQVQKFFJJW-RKCWYZHRSA-N 469.710 6.248 0 40 JKAB biogenic CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72215185 QIVKARIPPPQGCR-OFNKIYASSA-N 487.666 5.846 0 40 JKAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O 100196201 LINDDCBRTACJGL-OFEZKSIWSA-N 484.891 5.221 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(Cl)cc4)C3=C(O)C2)cc1 100426187 CJMBTDBHGMGPLC-WTYVLRPYSA-N 472.972 6.919 0 40 JKAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3cccs3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 100558862 VDJMILZIOPAUCW-QRVBRYPASA-N 478.879 5.471 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(F)cc2Cl)C1=O 106734566 YCCYLLHLKQKYSC-XKZIYDEJSA-N 455.938 6.658 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C1=O 106746242 MWTIIBQBPCGOBB-GRSHGNNSSA-N 463.914 5.046 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 107723072 SZRKCYWABDUKKN-UHFFFAOYSA-N 458.967 5.029 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CC[C@H](C)CO4)[C@H](C)[C@@H]32)C1 118912453 CVKZWRTYHCDWTE-NBOZRTGXSA-N 472.666 5.544 0 40 JKAB CC(=O)NC[C@@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 138685459 FASZIBYTQUHVDL-KSCUBHJPSA-N 497.720 6.332 0 40 JKAB COc1ccc(N(CC(=O)NCc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)cc1Cl 222754866 NLYFHDFHQWJFTK-UHFFFAOYSA-N 495.000 5.014 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222933611 OPNOXCZXIHVFHB-GOSISDBHSA-N 479.448 5.629 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 223195786 ZWSRMKZJUOQAAG-INIZCTEOSA-N 485.452 5.699 0 40 JKAB COc1ccc(CN(C(C)=O)[C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2Cl)cc1 223259294 JHKMQEVSDYIEBL-VWLOTQADSA-N 485.411 5.278 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 223316215 HMUPGTMGGFLRDX-OAQYLSRUSA-N 459.373 5.079 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1C(C)C 223349540 VMRYAQPFCMRRHJ-GOSISDBHSA-N 477.476 6.523 0 40 JKAB Fc1cc(Br)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 223364061 LHNSCNDUJUMBBW-FCHUYYIVSA-N 498.377 6.009 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 223434828 WKSBFGHGPMKUQG-FTJBHMTQSA-N 489.044 6.015 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 223510914 CWSXZWPFPYEHOK-LJQANCHMSA-N 451.032 5.176 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 223527718 QFOLSGKKIDRCBT-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 223864229 FPDWDNROSLKWIU-LJQANCHMSA-N 471.041 5.492 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1ccncc1 223886595 BMNMAQWETZTAEW-SXOMAYOGSA-N 482.657 5.186 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 223979379 NUZBEZGFBZOPCH-SANMLTNESA-N 495.088 5.740 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 224011509 JNKMCYRSOGAZAE-HHHXNRCGSA-N 474.670 5.476 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccccc1C(C)(C)C 224174053 VHABHKYPFUOBQA-UHFFFAOYSA-N 476.592 5.673 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(OC)c(COc2ccc(-c3ccccc3)cc2)c1 224223356 FGAPWRFTPXBYAJ-UHFFFAOYSA-N 465.593 7.318 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)c1 224255209 UDXPRENEDGKGGF-RPBOFIJWSA-N 469.566 5.614 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)c1 224294418 YCPWVUUJMYAQKC-RPBOFIJWSA-N 493.463 6.973 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1CSc1ccc(C)cc1 224666296 RRMBRNNXQIPMEG-UHFFFAOYSA-N 464.606 5.788 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1OCC 224753175 JAWRDUGFBODEPM-HSZRJFAPSA-N 494.676 5.591 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224833294 DGHNMAKDAQNSCY-UHFFFAOYSA-N 493.412 5.465 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 224872355 VYSXCDKCBHELAD-QGZVFWFLSA-N 495.878 6.446 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1C 224902694 VBEZZJNZNHGJRY-LJQANCHMSA-N 491.459 5.855 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)ccc2C)cc1 224957771 KFUZZWZUKCBNEN-UHFFFAOYSA-N 463.603 5.347 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 225127492 BGPPGIXNLGTVQQ-DEOSSOPVSA-N 457.014 5.284 0 40 JKAB COc1ccc(OC[C@@H](C)NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225267512 VFQJECRXUIHXTQ-LJQANCHMSA-N 476.642 5.978 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225268657 CUKLDBYUBNFGES-IAGOWNOFSA-N 499.866 6.138 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225558813 FTFUCRZQJLXRFQ-WZONZLPQSA-N 495.516 6.257 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(Cl)cccc1Cl 225571528 LOQARFUWZPZUAM-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1C(C)C 225589174 GWMDSZKLRCMWQM-RPBOFIJWSA-N 479.625 5.221 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)c1 225726957 VBALOODHKSIQCC-LJQANCHMSA-N 491.495 5.180 0 40 JKAB CCOc1ccc(-c2noc(CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1 225831477 ULOZAQMJBOZTIG-UHFFFAOYSA-N 456.877 5.294 0 40 JKAB Cc1cc(Br)c2[nH]c(-c3ccc(Cc4ccc(Br)cc4)cc3)nc2c1 226342562 HUGQHWGOKHUIMQ-UHFFFAOYSA-N 456.181 6.654 0 40 JKAB Cc1ncsc1-c1ccc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccccc3Cl)o2)cn1 257276041 NSDJTXYECRKTGA-NRFANRHFSA-N 464.978 5.723 0 40 JKAB O=C(N1CCC[C@@H](Cc2cnc3ccccc3c2)CC1)C1(Cc2ccc(F)cc2)CCOCC1 257288241 PTMDCXZACNFWFY-JOCHJYFZSA-N 460.593 5.585 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@@H]3c3cccc(Cc4cccc(F)c4)n3)CCOCC2)cc1 257321783 WDFJRVLJVXASBJ-HHHXNRCGSA-N 474.576 5.232 0 40 JKAB CC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1 408544051 GTIXFKCYUPWKPU-UHFFFAOYSA-N 456.951 5.213 0 40 JKAB COc1cc(C(=O)Nc2ccccc2Br)cc(Cl)c1OCc1ccc(C)cc1 408553688 PBZMDMNEWLRDEL-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Br)cc2)nc(SCc2ccc(Cl)cc2)n1 408583909 YPUIVSAZDIUZPE-UHFFFAOYSA-N 459.718 6.871 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(C)C)cc3)ccc2Cl)cc1 408629962 LJEXJFGUFMIENT-UHFFFAOYSA-N 458.967 5.489 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)C(=O)c2c(-c3ccc(Cl)cc3)cc3ccccn23)CC1 408635515 CSPATYYWBHNBKM-UHFFFAOYSA-N 492.406 5.753 0 40 JKAB Cc1cccc(C)c1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408643229 QOVNONXLBAXKRZ-QHCPKHFHSA-N 450.538 6.241 0 40 JKAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1ccc(Cl)c(Cl)c1 408645480 KVEORKGMBCBFJG-UHFFFAOYSA-N 451.133 5.641 0 40 JKAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 408654179 JZJCBGOAGXQASZ-VUEDXXQZSA-N 479.882 5.386 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3c(C)cccc3Cl)nn2-c2ccc(Br)cc2)cc1 408698298 OWLVSOUOMFSRJP-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc4ccccc4c3)nn2-c2ccc(C)c(Cl)c2)c1 408699886 ZXPSBUAVCHKWQM-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccccc3)sc2c1)c1ccccc1C(=O)N1CCCC1 408748480 AVMPBMWFASHSDN-UHFFFAOYSA-N 473.623 6.077 0 40 JKAB Cc1cccc(C2=N/C(=C/c3cc(Br)ccc3OC(=O)c3ccc(Cl)cc3)C(=O)O2)c1 408844936 PTANLYKOVIQPCP-DEDYPNTBSA-N 496.744 5.975 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O)Nc1cccc(Cl)c1 409161479 XUBDVQAHQGTXLB-WSDLNYQXSA-N 496.947 5.733 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1O[C@@H](C)CC 409164940 PZLYDSJRXHLUAU-OVBDPADQSA-N 482.602 5.554 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)o1 409170890 WZOWXLTYELCDPI-CIAFOILYSA-N 482.945 5.592 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3cccc(NC(=O)c4ccccc4)c3)cc2)cc1 409178297 LYKAHLAMLXJQBO-UHFFFAOYSA-N 493.515 5.506 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 409178815 ISHZNNJOINSBPT-HNNXBMFYSA-N 495.453 6.222 0 40 JKAB CCOC(=O)c1cc(NC(=O)COC(=O)c2cc(-c3ccc(C=O)o3)ccc2Cl)ccc1Cl 409178904 JYCZOMGQINRGAP-UHFFFAOYSA-N 490.295 5.038 0 40 JKAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 409184306 XDBUNULLXYIWRI-UHFFFAOYSA-N 454.617 5.534 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O)c1ccccc1 409221825 AUSQGNSSWNKDMS-UNOMPAQXSA-N 455.944 6.003 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccccc1F 409237195 IEEWSKATYXUZER-WSDLNYQXSA-N 480.923 5.468 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C1=O 409243367 VXNZQNVMNRUACW-WOJGMQOQSA-N 476.348 5.173 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409247167 BMKMKJIJHMEPET-SSDVNMTOSA-N 497.378 5.982 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3cc(Cl)ccc3C)cc2Br)c1 409256531 LWBFJIUEVLLIPV-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB Cc1ccc(C)c(NCc2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)c1 409262566 HWTVXBQISHXZCN-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1 409351950 ZRIJKORGUCMAGP-NDENLUEZSA-N 458.967 5.502 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1O[C@@H](C)CC 409355443 CYCIYGUBLCSTCP-QIWJOQEQSA-N 482.602 5.554 0 40 JKAB Cc1ccc(C)c(OCc2nc(CC(C)C)c(-c3ccc(Br)cc3)cc2C(=O)O)c1 585265131 HBVONUNPRMSFMH-UHFFFAOYSA-N 468.391 6.604 0 40 JKAB C[C@@]1(CCCNC(=O)c2ccc(Cl)cc2)Oc2ccc(CCC(=O)O)cc2[C@@H]2OCCC[C@H]21 585266805 PPOJCYVGZAPRRE-DSBYRVASSA-N 471.981 5.186 0 40 JKAB C[C@@]1(Cc2ccccc2Cl)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1 585266909 BLKUCKUWIQRBTC-MHZLTWQESA-N 481.951 5.533 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2Cl)CO[C@H]1c1cccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)c1 585294856 KVSKMSLHZWRWKU-FWWMDLJFSA-N 484.080 7.026 0 40 JKAB O=C(COc1cccnc1)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643569541 ZWDHVHXVBCWHNJ-UHFFFAOYSA-N 457.618 5.850 0 40 JKAB CCCN1CCCCCCN(C(=O)c2ccnc(OC)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582400 XWHYCGQQEIYDRN-RSXGOPAZSA-N 493.648 5.349 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C(C)=O)c3)nnc2-c2cccc(C)c2)cc1 649498 ZJGKKJQVJNSKLE-UHFFFAOYSA-N 472.570 5.185 0 40 JKAB O=C(NCc1ccccc1)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 673745 QPDJGJMQLRHQFQ-HZPDHXFCSA-N 479.300 5.236 0 40 JKAB Cn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 869093 NIENHEVQHUVMTJ-UHFFFAOYSA-N 461.612 5.331 0 40 JKAB Cc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)cc1C 1013669 NRBLEIMJZLJUGH-UHFFFAOYSA-N 450.873 5.999 0 40 JKAB CCOc1ccc(C[C@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)C2CC2)cc1OCC 1295604 YOQMOYBGVMCQQH-QHCPKHFHSA-N 467.606 5.360 0 40 JKAB biogenic CCOc1cc(NC(=S)NCC(C)C)c(OCC)cc1NC(=O)c1ccc(Br)cc1 1324576 GICDHNWBWFQKNY-UHFFFAOYSA-N 494.455 5.441 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(Cl)cc3)cc2c1 1353261 RINCUTXIKUJVPU-UHFFFAOYSA-N 475.932 5.453 0 40 JKAB CC(=O)c1cc(Cl)cc(Cc2cc(Cl)cc(Cc3cc(Cl)cc(C(C)=O)c3O)c2O)c1O 1680963 PALWAAOWOVCING-UHFFFAOYSA-N 493.770 6.350 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2ncnc3sc4c(c23)CCC4)C1=O 1804889 RSFQLNWSHMNKRY-QGZVFWFLSA-N 458.008 5.147 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccccc1Br 2055617 XNVPABXJLYUWMO-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3cccc4ccccc34)n2-c2ccccc2)c(C)c1 2082228 FGAPFOKAHXTVMJ-UHFFFAOYSA-N 493.636 6.380 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CN1CCC(C)CC1 2083420 QFSLIMOTNGQKJL-MHZLTWQESA-N 452.642 6.685 0 40 JKAB CCC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4cccc(OC)c4)nc4ccccc34)c2C(N)=O)C1 2083730 JPDIXGJQERABLV-KRWDZBQOSA-N 499.636 6.228 0 40 JKAB CN(C(=O)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1)C1CCCCC1 2085720 CKDRLHWROGZZET-UHFFFAOYSA-N 471.310 6.127 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)sc(C)c1CC 2086344 WUXXSYAPHUNJFP-UHFFFAOYSA-N 474.582 6.272 0 40 JKAB CCCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 2088459 QMESXHGMVZZDDS-OLZOCXBDSA-N 479.728 5.489 0 40 JKAB CCc1ccc([C@H]2N(Cc3ccccc3)C(C(C)=O)=NN2c2ccc(Cl)c(Cl)c2)cc1 2177899 LMYAVBPQFFNVIJ-VWLOTQADSA-N 452.385 6.479 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)cc1Cl 2237763 DRHZSTRHYYLOPK-UHFFFAOYSA-N 494.016 6.581 0 40 JKAB Nc1c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc2n1-c1cc(Cl)ccc1Cl 2256470 CRJMGIKTXAXRFM-UHFFFAOYSA-N 496.785 6.046 0 40 JKAB CCSc1nnc2n(-c3ccccc3OC)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2277051 JCLIFWOSJGJJGI-UHFFFAOYSA-N 472.614 5.426 0 40 JKAB CCCCCC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2F)c2ccccc21 2290249 GJFVOGZEWGLACU-JIPXPUAJSA-N 458.577 6.919 0 40 JKAB O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc2ccccc2c1 2317397 DBWDOFRLGCONJK-UHFFFAOYSA-N 464.550 5.587 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)n1 2421808 FLHPHYXMKIITRY-FQEVSTJZSA-N 450.947 6.085 0 40 JKAB C[C@H]1CCc2c(C(=O)Nc3ncc(Cc4cc(C(F)(F)F)ccc4Cl)s3)csc2C1 2441427 SWBBXKPVRCGHKN-NSHDSACASA-N 470.969 6.845 0 40 JKAB CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3Cc2c(Cl)cccc2Cl)CO1 2453390 VWRCEBRCEMMPCD-UHFFFAOYSA-N 490.412 5.192 0 40 JKAB CN1CCc2c(sc3c2C(O)=N[C@@H](c2cc(Br)ccc2OCc2ccccc2)N3)C1 2586870 AWBIKWKSTZCTTB-OAQYLSRUSA-N 484.419 5.506 0 40 JKAB O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)Nc1ccccc1Sc1ccccc1 2618223 PBSVRWKWKWARED-UHFFFAOYSA-N 453.947 5.636 0 40 JKAB COc1ccc2c(CSc3nnc(-c4ccncc4)n3-c3cccc(Cl)c3C)cc(=O)oc2c1 2662709 GYHIQEOWOUWXFF-UHFFFAOYSA-N 490.972 5.698 0 40 JKAB COc1cc(NC(=O)c2cc3c(C)nn(-c4cccc(C(F)(F)F)c4)c3s2)cc(OC)c1OC 2726335 VTGZBPGPTKVWMG-UHFFFAOYSA-N 491.491 5.692 0 40 JKAB O=C(Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 3047474 ORJVTOAQJBLCKI-UHFFFAOYSA-N 473.812 7.619 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc(-c2ccccc2)nc2ccccc12 3202108 JOBWXBPWEGEKLY-UHFFFAOYSA-N 477.486 6.010 0 40 JKAB CCc1cc2c(=O)c(Oc3ccc(Cl)cc3)c(C)oc2cc1OCc1c(Cl)cccc1Cl 3223171 ODCHPTWOPNFOER-UHFFFAOYSA-N 489.782 7.995 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)Nc1ncc(Cl)cc1Cl 3254806 YZEAEAAVWTUOQH-UHFFFAOYSA-N 465.720 5.416 0 40 JKAB O=C(CCN1c2ccccc2Sc2ccccc21)Nc1nc2ccc(SC(F)F)cc2s1 3289879 KZTIUVBJMNICCM-UHFFFAOYSA-N 485.606 7.243 0 40 JKAB O=c1c2ccccc2n2c(SCc3c(Cl)cccc3Cl)nnc2n1-c1ccccc1 3290880 UBLFLVNCHBZGBU-UHFFFAOYSA-N 453.354 5.633 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)COc2ccc3c(C)cc(=O)oc3c2)c2ccc(C)cc2)cc1 3316358 BOCVESHKNCXWQD-MUUNZHRXSA-N 456.494 5.264 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)c(Br)c1 3318926 JCTNVNRNCRUJCM-UHFFFAOYSA-N 456.720 5.560 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2-c2cc3cc(Br)ccc3oc2=O)cc1 3352188 HNDVSERTMLTPLU-UHFFFAOYSA-N 474.379 7.321 0 40 JKAB Cc1nc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c2c(C)c(C)sc2n1 3442357 NIMSVPUEPGVFTQ-UHFFFAOYSA-N 465.648 5.831 0 40 JKAB C[C@H](OC(=O)c1cc(-c2ccco2)nc2ccccc12)C(=O)Nc1ncc(Cl)cc1Cl 3533439 GNPZUEZLVSRAFF-LBPRGKRZSA-N 456.285 5.381 0 40 JKAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCCC)c(OC)c4)c(=O)n3n2)cc1 3649100 HCZRNVJPEWERGK-MOHJPFBDSA-N 493.629 5.122 0 40 JKAB NCCCn1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)C(F)F)c4)n3)cccc21 3815355 HNAIZJDQDDXEGC-UHFFFAOYSA-N 459.447 5.427 0 40 JKAB in-vitro CN(C)c1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2)N2NC=NC2=N3)cc1 6135905 KQVNSCKZIQYGDT-JWQCQUIFSA-N 455.949 5.210 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1 8670561 MQTLYRIPLSBFOX-QHCPKHFHSA-N 484.581 5.452 0 40 JKAB CC[C@@H](C)Cc1c(C)sc2nc(SCc3nc(-c4ccc(OC)cc4OC)no3)[nH]c(=O)c12 8750474 IMNRBMZQTDJLAR-GFCCVEGCSA-N 486.619 5.241 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccc(Cl)cc3)CC2=O)cc1 8752280 YSICBICQGGCHHE-HXUWFJFHSA-N 459.977 5.988 0 40 JKAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)c1nnc(-c2ccccc2)o1 8772666 ZQXCWSNHMDSIEJ-RHSMWYFYSA-N 468.966 5.132 0 40 JKAB Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810144 DYTMOCFSWUCGII-UHFFFAOYSA-N 460.958 5.964 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)c(F)c1F 8832389 BFUZZHVBKTUELY-UHFFFAOYSA-N 457.379 5.586 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccc(OCc2ccccc2)cc1 8832891 ZBRMDUXGSOLHLW-UHFFFAOYSA-N 494.576 5.904 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1cc(C)ccc1C(C)C 8920558 NJMVLVRMLHRPQT-UHFFFAOYSA-N 472.585 7.076 0 40 JKAB C[C@H](Sc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)C(=O)N1CCCC1 8941338 DYSXIQPPCXZIQR-HNNXBMFYSA-N 464.978 5.708 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)cc1 9064863 GVTXYFXIEOGJEU-WUXMJOGZSA-N 459.527 5.044 0 40 JKAB CN(C)c1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)cc1 9089960 PGHOHMOYTWDUOB-VWLOTQADSA-N 469.548 6.296 0 40 JKAB Cc1ccc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)c1ccco1 9125191 WGBJIEANOFWZMT-UHFFFAOYSA-N 493.869 5.223 0 40 JKAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccccc3Cl)cc2O)cc1OC 9129575 QSTDIBHWBLCQRZ-UHFFFAOYSA-N 463.921 5.348 0 40 JKAB biogenic COc1ccc(-c2noc(CN(C(=O)Nc3ccc(C)cc3)C3CCCCC3)n2)cc1OC 9201090 AFYRUAFXLOJNSP-UHFFFAOYSA-N 450.539 5.429 0 40 JKAB O=C1C[C@@]2(CC3c4ccccc4C2c2ccccc23)C(=O)N1c1ccc(I)cc1 9209576 XVFMIHYNTVVUMN-LQOCYXTFSA-N 491.328 5.222 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c(C)c1 9238354 IZQFLZVMKBRDJT-FGZHOGPDSA-N 459.550 5.099 0 40 JKAB COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2ccccc2C)c(OC)c1 9250081 LXJOTKZTAYIPNE-UHFFFAOYSA-N 465.575 5.007 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(C)cc1 9307562 JKXPQSYLHNDUNM-UHFFFAOYSA-N 458.587 5.545 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cccc(Cl)c3Cl)n2)cc1Br 9312068 IEDLYOGZUWYTFG-UHFFFAOYSA-N 458.164 6.140 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3cccc(OC)c3OC)C2)cc1OC 9369990 MZHSXCZATOXWCG-OAQYLSRUSA-N 480.948 5.366 0 40 JKAB C[C@H]1CCc2c(sc(Nc3nc4ccc(F)cc4s3)c2-c2nc3ccccc3s2)C1 9381969 YOXFXRWKPXLUAX-LBPRGKRZSA-N 451.617 7.642 0 40 JKAB CCOc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3C)c3ccccc23)cc1 9391847 CGPDTGOVGLNUAW-UHFFFAOYSA-N 487.625 5.509 0 40 JKAB Cc1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@H]3C(F)(F)F)c1C 9435589 YHVTWNAUWIGCGC-FPOVZHCZSA-N 498.509 5.559 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)Sc4nnc(-c5ccncc5)n4C)cc3)sc2c1 9491525 XAHMCGYLLZZMMW-INIZCTEOSA-N 486.626 5.582 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9494060 JNQXEKAUICKNMO-JOCHJYFZSA-N 496.654 5.059 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)CSc3nnc(-c4cccnc4)o3)n(-c3ccccc3)n2)cc1C 9580526 PYHHDBYMNJXWPK-UHFFFAOYSA-N 496.596 5.640 0 40 JKAB CCc1ccc(NC2=C[C@@H](c3ccc4oc5ccccc5c4c3)N(c3ccc(CC)cc3)C2=O)cc1 9614285 JQZWGCOWIOOOLR-LJAQVGFWSA-N 472.588 7.795 0 40 JKAB O=c1c2c3c(sc2n(Cc2ccc(F)cc2)c(=O)n1-c1ccc(Cl)cc1)CCCCC3 9615523 UEILDKIIWDUZRC-UHFFFAOYSA-N 454.954 5.324 0 40 JKAB C[C@H](Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)Nc1ccccc1-c1ccccc1 9637692 UKNFKWBPVHHMHP-INIZCTEOSA-N 464.591 6.076 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9782746 VZXZJEOMQKOOIJ-UHFFFAOYSA-N 483.546 5.034 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(CC)cc(Br)c4o3)cc2)cc1 10119734 BQLMAHATYAVOPM-UHFFFAOYSA-N 493.401 7.251 0 40 JKAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)c1 10372249 AGVRKQLDWVMVFU-SFHVURJKSA-N 490.629 5.103 0 40 JKAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 10692776 PESPONCMZMCHHX-UHFFFAOYSA-N 483.461 5.517 0 40 JKAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cccc(C(F)(F)F)c1 11120416 RKJPJBNHDRPCOG-UHFFFAOYSA-N 474.504 5.643 0 40 JKAB O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 11852536 KVYMQGASBRNMMI-UHFFFAOYSA-N 498.655 5.237 0 40 JKAB O=C(CCC1CCCC1)NC1CCC(CC2CCC(NC(=O)CCC3CCCC3)CC2)CC1 12363096 WPYPWAIKTFYZMS-UHFFFAOYSA-N 458.731 6.667 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 12429158 NBTQTVLKZPZYEO-GNHJQAFXSA-N 476.518 5.629 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)o2)cc1 12558538 OBVVWDWOOXAFLW-NRFANRHFSA-N 499.036 5.550 0 40 JKAB Cc1cc(C(=O)Nc2cc(Cl)cc(Br)c2OC(F)F)c2nc3n(c2n1)CCCCC3 12601846 QXENRANRYSQZMK-UHFFFAOYSA-N 499.743 5.736 0 40 JKAB Cc1cc(C)nc(Sc2ccc(NC(=O)c3cn(C)nc3-c3ccc4c(c3)OCCCO4)cc2)n1 12773865 IYSLAHCEISKQNL-UHFFFAOYSA-N 487.585 5.059 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(CCOc1ccccc1Cl)CC(=O)Nc1c(C)cccc1C 12786419 DQSVPWGNUGIQSN-UHFFFAOYSA-N 494.035 5.532 0 40 JKAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1nnc(SCc2ccc(Cl)cc2)s1 12812794 WSYNVDGYMWNEQO-UHFFFAOYSA-N 491.082 5.145 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(N(C)S(=O)(=O)c4cccs4)cc3)ccc21 12854398 BPDTUSQBILMVEI-UHFFFAOYSA-N 489.622 5.953 0 40 JKAB CC(C)(C)[C@@H]1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3c(-c3cccs3)c2C1 12855813 ZFAXPTWDEPBDMK-OAHLLOKOSA-N 464.631 7.128 0 40 JKAB CC(C)(C)[C@@]1(O)Cn2c(c(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)c3ccccc32)N1 12879203 UUXVBSALEDJKDO-DEOSSOPVSA-N 451.979 5.606 0 40 JKAB Cc1ccc2[nH]c(C(=O)N(C)Cc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)cc(=O)c2c1 12907299 FDPLPJKERGNFEZ-UHFFFAOYSA-N 482.971 5.615 0 40 JKAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl 12998078 FBGZPKDMILADJM-UHFFFAOYSA-N 468.793 5.789 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4cc(Cl)cc(Cl)c4)c23)C1 13039542 TXGLTFNYTLQFTM-ZDUSSCGKSA-N 464.418 5.747 0 40 JKAB COc1cccc(COC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)c1OC 13095943 GONOKUFUEKDAOJ-UHFFFAOYSA-N 459.567 6.089 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13497583 BBUIZQSWPKKWMH-RUZDIDTESA-N 464.587 5.228 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499263 RTUNMFJPSMWLEL-XMMPIXPASA-N 458.610 5.122 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c(SCC(=O)Nc2ccccc2Cl)nc2ccccc21 13562515 XHOYNIBGPMAMMQ-CALCHBBNSA-N 471.026 5.210 0 40 JKAB CC1(C)C[C@@]2(CCO1)Oc1ccc(Br)cc1[C@H]1CC(c3cccc4ccccc34)=NN12 13617707 CFFYDAMLLGDXEE-ZEQKJWHPSA-N 477.402 6.431 0 40 JKAB CC1=C(CC(=O)Nc2ccc(O)cc2C)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 13681565 PDIDELCOKQYHJE-SWBZGHRKSA-N 461.558 5.934 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc(Br)c1OCC 13928760 GOOXCJHPXGHIPF-PXNMLYILSA-N 485.161 5.898 0 40 JKAB O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(NC(=S)Nc2ccc(F)cc2F)cc1 13937382 AKSUEMSCSFNADP-UHFFFAOYSA-N 488.368 5.881 0 40 JKAB COc1ccc(-c2cc(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)on2)cc1 14076969 XXVCLJZXGDNUNB-KRWDZBQOSA-N 454.577 5.142 0 40 JKAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 14087726 IAZXXSXOYZKPCY-UHFFFAOYSA-N 465.604 5.040 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1 14109544 SWINNITUYJQVJZ-AWEZNQCLSA-N 458.008 5.834 0 40 JKAB O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(Oc2ccc(Br)cc2)cc1 14117800 RLTFWTHZLHLPAR-UHFFFAOYSA-N 460.349 5.044 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1 14186104 WCSXUCDIHCLIPW-UHFFFAOYSA-N 472.994 5.053 0 40 JKAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)c(C)c3)nn12 14273801 ZJIUMZVUTJGWFK-UHFFFAOYSA-N 491.429 5.157 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 14277327 JXNWPILSNSCCOH-HNNXBMFYSA-N 488.440 6.759 0 40 JKAB CCCOc1cccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)c1 14291217 VXEASCVSKMUQSZ-UHFFFAOYSA-N 492.019 5.652 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)c(C)c1 14413750 TWBKIHHSTBTEAK-UHFFFAOYSA-N 490.669 5.242 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(Sc3ccccn3)c(Cl)c2)c2ccccc21 15109181 BEHZNLHWIXEXEH-UHFFFAOYSA-N 498.007 6.866 0 40 JKAB COc1ccc(-c2noc(CCCCCNC(=O)c3ccccc3NC(=O)c3ccccc3)n2)cc1 15372998 PUMLJCAXGPTUIF-UHFFFAOYSA-N 484.556 5.140 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC[C@@](O)(N(c3ccccc3)C(C)C)N2[C@@H]1c1ccc(Cl)cc1 15906767 RNBLJCPKMTXEIK-RCZVLFRGSA-N 486.037 5.198 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1OC 15932269 PXBWOZAQIUKVDR-RDPSFJRHSA-N 465.347 5.709 0 40 JKAB O=C(N[C@H](OC[C@@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 16041264 OXYYGWFHYWELQU-QILLFSRXSA-N 454.225 5.047 0 40 JKAB biogenic Cc1cc(C)c2oc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3C)nc2c1 16346799 KWBBXCYIBRCPSN-ACCUITESSA-N 496.994 8.294 0 40 JKAB CCCC(=O)N1N=C(c2ccc(Cl)cc2)Sc2c1nc(-c1ccc(C)cc1)n2C(=O)CCC 16777563 ZVNRCRBANVMOSS-UHFFFAOYSA-N 481.021 6.553 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(-c4ccccc4)cc3)nnc2-c2cccc(C)c2)cc1 16788987 JTLGJKZUBVFKSF-UHFFFAOYSA-N 491.616 6.893 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 16789614 ZWQACHBRAWGZCK-UHFFFAOYSA-N 460.411 6.201 0 40 JKAB CC(C)c1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1 16903445 NWLUELWMPYZAFB-FGZHOGPDSA-N 487.575 5.259 0 40 JKAB COc1ccc(Cl)c2c(=O)c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)[nH]c12 19793517 WPKSLSMUDLRGQG-UHFFFAOYSA-N 488.031 5.406 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 20112228 FLLFVCUBXNMNRJ-OAQYLSRUSA-N 480.630 5.281 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C)cc1 20235264 AUQZSIHUNNGVJL-UHFFFAOYSA-N 476.520 5.410 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)ccc3o2)cc1OC 20412042 CIBJWYIUUSAZSN-CYBMUJFWSA-N 487.339 6.225 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 20461779 UOSACKSXACPQQM-LRSLUSHPSA-N 495.387 5.453 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1Br 20759837 UYYKAZSBFXVPRI-UHFFFAOYSA-N 473.179 5.845 0 40 JKAB O=C(CSc1nnc(SCc2cccc3ccccc23)s1)c1ccc(Cl)c(Cl)c1 21548730 JZTLCDVIAIROBB-UHFFFAOYSA-N 477.463 7.265 0 40 JKAB C[C@@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(Cl)cc1F 21937494 KCEFDNKMRHEDMX-SZNDQCEHSA-N 492.963 5.571 0 40 JKAB CCOc1ccc(CCNc2ncccc2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCC 22072547 BFXFBPCPFAQULO-UHFFFAOYSA-N 474.388 6.093 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1Cl 22275114 AUXXBNVYIIWESY-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB O=C(c1c(-c2ccccc2)c2c3n(c(COc4ccc(Cl)cc4)nn13)CCCC2)C(F)(F)F 27526412 QCNDYRLGIMACGF-UHFFFAOYSA-N 473.882 6.117 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)Cc3coc4cc(C)c(C(C)C)cc34)n2)o1 29355693 OJZKTMKRSSDIHG-UHFFFAOYSA-N 451.548 5.398 0 40 JKAB Cc1cc(I)cc(C)c1NC(=O)Cn1ccc2cc(Br)ccc21 32124985 BWWRYKDFTWKXFD-UHFFFAOYSA-N 483.147 5.264 0 40 JKAB O=C(c1cccnc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 32679242 DREAZDBEZRPZSW-PRQANMOTSA-N 462.380 6.825 0 40 JKAB CC(C)(C)OC(=O)Nc1ccc(F)c(NC(=O)COc2ccc(Br)cc2Cl)c1 32818873 ZXTPPUYMNIUKCU-UHFFFAOYSA-N 473.726 5.606 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)nnc2-c2ccc(Cl)cc2)cc1 34878966 GFNBLHYCVJGWDK-SPEDKVCISA-N 469.054 5.929 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O)Nc1ccc(F)cc1F 35084782 ZSWVKPGDJWIUSS-WSDLNYQXSA-N 480.492 5.219 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccccc3C)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 35240010 GQNGIFCOFYQZNX-LJQANCHMSA-N 460.643 7.021 0 40 JKAB C[C@H](CC(=O)N1C(=O)OC[C@H]1Cc1ccccc1)c1cn(C(=O)OC(C)(C)C)c2ccccc12 36040023 OMLXLFFQXLSSDW-UYAOXDASSA-N 462.546 5.508 0 40 JKAB Cc1ccccc1C(=O)N[C@H](C(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)C(C)C 36697813 XQYLQVKQGJFLKX-IGKIAQTJSA-N 453.586 5.179 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641459 XHCXPPQLBQZKGX-HHHXNRCGSA-N 484.648 5.790 0 40 JKAB Cc1nc(Oc2cccc(C(=O)Nc3nncs3)c2)c2c(-c3cccs3)csc2n1 58309618 JDLRJBUNOYUVOH-UHFFFAOYSA-N 451.558 5.624 0 40 JKAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccc(Br)cc1)c1ccccc1Cl 59502218 ARDYGFMZIMMIHV-UHFFFAOYSA-N 469.722 5.003 0 40 JKAB O=c1c2oc3ccccc3c2nc(SCc2cc(F)cc(F)c2)n1Cc1ccc2c(c1)OCO2 67259814 NFQOVDBAQPMKPI-UHFFFAOYSA-N 478.476 5.490 0 40 JKAB Cc1cc(C)cc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)c1 67295228 ZTBXIVIXKVXYSC-GFMRDNFCSA-N 454.349 5.753 0 40 JKAB CCSc1nc2n(n1)[C@H](c1ccc(SC)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2 80324719 ZGIVJTLRVVEVER-HXUWFJFHSA-N 467.620 5.048 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 95471409 DFSOJVMDXNAWHV-OYKKKHCWSA-N 479.985 6.473 0 40 JKAB CC(C)(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 95483665 KGTCDSBYSHPIRU-SGNDLWITSA-N 460.961 5.689 0 40 JKAB CN(C)c1nc2ccccc2cc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c21 96221419 BUNHYUCSPJFINW-SFHVURJKSA-N 478.504 5.221 0 40 JKAB biogenic CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(O)=C2[C@@H]1c1cccc(Cl)c1 100426773 SROHGBSEHMNVCT-PPHZAIPVSA-N 477.391 7.563 0 40 JKAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4C[C@]5(C)C[C@@H]4CC(C)(C)C5)c3N2)c1 100605407 VJHBEKOTILEWGL-MKSPYTNGSA-N 476.543 5.593 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 100612619 QHHUMTMWLBXVNP-LPXYKDPNSA-N 463.569 6.070 0 40 JKAB OC1=C2C(=Nc3ccccc3N[C@@H]2c2ccccc2)C[C@H](c2ccccc2OCc2ccccc2)C1 104155469 XQDVTMGVSSIBDN-NRUKRWIHSA-N 472.588 7.895 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(CCOc2ccc3c(c2)OCO3)c2ccccc12 111673116 DNBKZNBSWVRCPO-IWIPYMOSSA-N 497.576 5.053 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 118932441 CCNIYQVWQJGGBH-KSODNVKCSA-N 488.753 7.581 0 40 JKAB O=C(CNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)Nc1cc(Cl)cc(Cl)c1 199430966 CMSULZBGYSGFNG-UHFFFAOYSA-N 480.359 5.716 0 40 JKAB CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4F)C3=O)o2)ccc1Cl 214332063 OTLKJDGZLYLXPN-CIAFOILYSA-N 485.920 6.152 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 222491442 DSOYMESPNPXFBI-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 222706583 AXCCPRZKYYPEDZ-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2cccc(Cl)c2)cc1 222766793 GIRMPGZCVRLTAZ-UHFFFAOYSA-N 495.000 5.014 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 223029475 CVBOPBKWRACBEW-WOJBJXKFSA-N 461.071 5.522 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c2ccccc2O1 223068521 UEXNPWNDGIQTAR-XMMPIXPASA-N 492.641 5.389 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C1CCCCC1 223112544 FUKNZTPDQSITFM-XZOQPEGZSA-N 470.063 6.784 0 40 JKAB CCCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223343597 FKHQUMABUITTAS-RUZDIDTESA-N 469.412 6.180 0 40 JKAB COc1ccc(CCNC(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C(=O)Cc2ccccc2)cc1 223352847 QFWLGIJCZQAPSW-WJOKGBTCSA-N 492.619 5.367 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1 223966547 SZMVRLJLAHOWSB-SFHVURJKSA-N 477.468 5.016 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 224107163 KLZWDIVKGNGXFS-HHHXNRCGSA-N 492.660 5.534 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 224190484 BRFJWNVTFFKUKU-AREMUKBSSA-N 479.020 5.057 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(C)c(C)c1 224261508 DRCAXJMJZVXXBD-FTJBHMTQSA-N 454.599 5.675 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Br)cc2)cc1 224408206 WOZJDWNVGPCUNO-XZOQPEGZSA-N 493.405 5.951 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224420870 GZNUQRZKGUFLMW-GOSISDBHSA-N 493.475 5.859 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 224441597 JEQKTDMJAYLYSV-DHIUTWEWSA-N 493.405 5.951 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccc(Cl)cc1 224500942 HXLYFKNIRASPPM-UHFFFAOYSA-N 487.983 7.149 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(OC)c2)cc1 224542153 MACNGSJSZPNAIC-FTJBHMTQSA-N 470.598 5.457 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl 224733007 BEWHVMFJOAROCL-OAHLLOKOSA-N 495.820 5.260 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224787707 HBVNZKFGXWBKKR-MHZLTWQESA-N 492.660 5.532 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 224832988 IWXRJCNGXKOWDS-HSZRJFAPSA-N 479.448 5.569 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Cl)c(Cl)c3)o2)c(OC)c1 224933164 LUAIXWVYCLSPOX-UHFFFAOYSA-N 469.324 6.585 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccccc2Cl)c1 224981637 YBGRDLCCTCQPDI-JCMHNJIXSA-N 454.979 5.062 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2cc(Br)ccc2OC)c1 224996927 GKNYKISZNYCWNA-UHFFFAOYSA-N 498.782 5.713 0 40 JKAB Cc1ccc(C)n1-n1c(CCCN2C[C@@H](C)C[C@H](C)C2)nnc1CCCN1[C@@H](C)CCC[C@@H]1C 225153100 OOEVQRCUPGNGNF-ZJZGAYNASA-N 468.734 5.114 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1C 225172936 XUNRTSAAIUASPC-CLJLJLNGSA-N 473.646 5.832 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225188531 XORUCEBWANLCLU-VWLOTQADSA-N 485.628 5.222 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 225278915 CAFFEGRHFKMLJU-JKSUJKDBSA-N 485.452 5.698 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 225333374 BXTOHQNNRFYWKL-GDLZYMKVSA-N 470.657 5.711 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccccc2Oc2ccccc2)cc1 225340494 GBPISKZPZGCETK-MOHJPFBDSA-N 470.550 5.959 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 225435115 KOHAQNCYEIUTBD-MHZLTWQESA-N 477.048 5.829 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc3ccccc3c2Br)[C@H](C)C(=O)NC(C)C)c1 225509598 NSLUCNIZQPGVIG-LJQANCHMSA-N 497.433 5.231 0 40 JKAB O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225579252 TXSYUXYOYZLIHM-UHFFFAOYSA-N 479.983 5.260 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 225629800 SZMJZVZZEOKPDJ-WZONZLPQSA-N 479.448 5.875 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225642232 WVGYFQPHBBXUQK-QHCPKHFHSA-N 473.375 5.061 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225746711 BKEBKISGFNKRSE-NDEPHWFRSA-N 488.697 5.641 0 40 JKAB CCN(c1ccc2sc(C(=O)NCc3cccc(C)c3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 225855728 QGEKQQNKQMVUKQ-UHFFFAOYSA-N 494.638 5.364 0 40 JKAB Nc1nnc(CCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)o1 226342497 NRSQDFITGBTFCJ-UHFFFAOYSA-N 477.573 5.739 0 40 JKAB Cc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3Br)o2)cc1N 226765485 YVUMCYRISDSNIO-UHFFFAOYSA-N 450.130 5.615 0 40 JKAB O=c1c(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2nc(-c3cccc(Cl)c3)nn12 254491040 BONZQDWYXFQUIN-UHFFFAOYSA-N 474.756 5.586 0 40 JKAB O=C(O)c1cnc(N2CCCCC[C@H]2c2ccccc2Br)nc1CCCc1ccccc1 257201732 AIVAKFXYMFNMSQ-DEOSSOPVSA-N 494.433 6.234 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3ccnc(-c4scnc4C)c3)o2)c1 257223958 DZRJZXZQHQJBFR-QHCPKHFHSA-N 474.586 5.468 0 40 JKAB CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)cc1 257311304 UIVVYMVGZXDJMB-HVCNVCAESA-N 481.040 5.904 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)c(C)c1 408531042 LPALGQFJEBJMCM-HMAPJEAMSA-N 494.657 6.279 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2Cl)cc1 408546575 FKROPCGEZACHEV-UHFFFAOYSA-N 483.804 5.686 0 40 JKAB O=C(CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1)Nc1cc(Cl)cc(Cl)c1 408561588 KBNXWIMJBPFEOX-UHFFFAOYSA-N 488.154 5.841 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408561830 VTWJWWPBLSGVIG-OAQYLSRUSA-N 496.938 5.196 0 40 JKAB CCOC(=O)c1ccc(CSc2nnc(SCc3ccc(C(=O)OCC)cc3)s2)cc1 408604351 IHTLGIUJLJLCFI-UHFFFAOYSA-N 474.629 5.476 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 408695026 NYCXKBOQZXGOBW-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1 408696419 BGFUWVGVTGOLJE-UHFFFAOYSA-N 494.320 5.184 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2c(C)cccc2C)nc1-c1ccc(Cl)cc1 408696891 FULSRYGQFCMNFY-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccc(-c3ccccc3)cc2)c1 408726725 SZSHDGGZODDJIP-UHFFFAOYSA-N 497.520 7.786 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 408924732 LVUTWAOBDNUCPG-WUXMJOGZSA-N 495.815 6.408 0 40 JKAB O=C1N/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1Cc1ccc(Cl)cc1 408931016 GCDGWKNDZDHZLY-QQXSKIMKSA-N 468.940 6.165 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/NC(=O)N(c4ccccc4)C3=O)cc2Br)cc1 409010271 BNJBYBYOFMKKTD-KGENOOAVSA-N 463.331 5.434 0 40 JKAB CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1Cl 409058040 RZEJHBAOGOECJJ-UNOMPAQXSA-N 493.412 5.102 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1cccc2ccccc12 409063990 FOJWIDWOFOGYCR-ZVHZXABRSA-N 484.939 6.178 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)C1CCN(C(=O)c2ccc(Br)cc2)CC1 409065379 RPZAINCMEOXJHX-UHFFFAOYSA-N 456.167 5.247 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3Sc3ccccc3)C2=O)cc1 409102832 UJEFLBCGXKSKQG-KQWNVCNZSA-N 490.606 5.912 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3F)n(-c3ccc(F)cc3)c(=O)c2c1C 409122357 YLWKWXNXLTYNFG-UHFFFAOYSA-N 485.581 5.717 0 40 JKAB O=C(Cn1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc21)Nc1ccccc1 409132244 ZSOUFYKKCLSTLS-NLRVBDNBSA-N 495.604 5.949 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccco2)c2ccccc2)cc1 409166390 FIVQKDBCGAUVLZ-JJIBRWJFSA-N 492.984 6.222 0 40 JKAB Fc1ccccc1COc1c(Br)cc(CNc2ccccc2Cl)cc1Br 409182863 OVNXMWMUUSZBRN-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2)CO[C@H]1c1cccc(OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c1 585291788 CQXMPCKUKHTTOH-OBTHIXTCSA-N 484.080 6.741 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)CC2CCN(CCc3ccccc3)CC2)Cc2ccccc21 643553481 WXVOZERUXPIAFN-UHFFFAOYSA-N 489.704 5.677 0 40 JKAB O=C1NC[C@@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1ccc(F)c(Cl)c1)C2 643559631 UZMFWPZFQDOTRB-RUZDIDTESA-N 458.961 5.084 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccc(C)cc2)[C@@H](C(C)C)COc2ccccc2C1=O 643584702 VAIUFPYUGZNJHG-AREMUKBSSA-N 464.650 5.506 0 40 JKAB CC1(C)C(=O)[C@@]2(Br)CC[C@@]1(/C=C/[C@@]13CC[C@@](Br)(C1)C(=O)C3(C)C)C2 675030965 SYKGLWMQJXJIBH-OWYSTDNFSA-N 458.234 5.368 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 1560406095 PTLFUFOKXWHQPM-AOIBKUJJSA-N 471.702 6.750 0 40 JKAB Cc1cccc(Cc2ccccc2C(=O)OCCCCCC(=O)OCCCCCC(=O)O)c1C 2060993765 PDUPRXHZZDUVMJ-UHFFFAOYSA-N 468.590 5.800 0 40 JKAB O=C(COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1)Nc1ccc(F)cc1 637782 FECLBBZHSQPSAT-MHZLTWQESA-N 485.490 5.753 0 40 JKAB CCOC(=O)c1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)N[C@H](c1ccccc1)NC3=O 643033 GNDMLCUXPQZVBC-QHCPKHFHSA-N 473.554 5.311 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C(C)C)n2C)cc1 687321 WSPXCIJERXUWNQ-UHFFFAOYSA-N 475.412 5.107 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)c4cccc5c(Br)cccc45)cc3n2)cc1 841584 VJDTZQWAPQGMIO-UHFFFAOYSA-N 457.331 5.897 0 40 JKAB Cc1ccc(O)c(NC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)c1 865887 PNULBEFRTVXPQE-FZMZJTMJSA-N 456.877 5.525 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)N[C@H](C)c3ccccc3)cc2c1 875272 GNACPZNGIWKISY-LJQANCHMSA-N 459.590 5.614 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 883221 ARAIBYFTMLLZDJ-SFHVURJKSA-N 461.587 5.158 0 40 JKAB CCOc1ccc([C@@H]2C(c3nc4ccccc4s3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 1100584 PVZHYBGRBZTSSA-OAQYLSRUSA-N 463.515 5.057 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cc1ccsc1 1364918 FHWSTQHNIURNMN-DEOSSOPVSA-N 470.635 5.710 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1 1380171 XLXAKWVVUFXBTP-RUZDIDTESA-N 460.530 5.018 0 40 JKAB COc1cc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)ccc1OC(=O)c1ccccc1Cl 1443275 WXWLSXQSIUDCKZ-FQEVSTJZSA-N 457.913 6.195 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1OCc1ccc(Cl)cc1 1748264 BRPYAADYGMXPJG-VZUCSPMQSA-N 496.312 7.252 0 40 JKAB COc1cc(OC)cc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)coc3c2)c1 1777191 WFQHBXMGIKOALF-UHFFFAOYSA-N 494.499 6.489 0 40 JKAB CCCCc1nc2sc3c(SCNc4ccc(C(C)=O)cc4)ncnc3c2c2c1CCC2 1808163 TURZFIKTQRWTHQ-UHFFFAOYSA-N 462.644 6.435 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1 2073955 PIYHUVRSUXTBJE-UHFFFAOYSA-N 468.504 5.992 0 40 JKAB COc1ccc2c(c1)c(C(=O)COc1ccc3c(C)c(Cc4ccccc4)c(=O)oc3c1C)c(C)n2C 2093820 FEBKIOGQPBSSBH-UHFFFAOYSA-N 495.575 6.071 0 40 JKAB biogenic CCCC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 2114672 SGVHWQRSHRTFGC-QFIPXVFZSA-N 475.541 5.434 0 40 JKAB biogenic Clc1nc(Cl)nc(N(c2ccc(C3CCCCC3)cc2)c2nc(Cl)nc(Cl)n2)n1 2161623 DNNXOIUQVUXXFR-UHFFFAOYSA-N 471.179 6.188 0 40 JKAB COc1ccc(OCc2ccc(C(=O)Oc3ccc(C)cc3-n3nc4ccccc4n3)cc2)cc1 2187040 GGKKVCBMIKMHTK-UHFFFAOYSA-N 465.509 5.536 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccccc3F)sc2c1 2214600 KRALILBIWWDGRW-QHCPKHFHSA-N 470.525 6.415 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5ccco5)n4C)cc3)sc2c1 2356389 QYUHPILZIRHKSY-UHFFFAOYSA-N 461.572 5.391 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2ccc(C)cc2OC)cc1 2405927 VHHSAOILOGJREH-UHFFFAOYSA-N 458.558 5.638 0 40 JKAB CCc1cccc(CC)c1-n1c(SCc2nc3ccsc3c(=O)[nH]2)nnc1-c1cccnc1 2658871 VKERRRFJDWGRBU-UHFFFAOYSA-N 474.615 5.044 0 40 JKAB Cc1ccc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)c(C)c1 2722298 ABEFELWBCJZOMF-UHFFFAOYSA-N 466.990 5.372 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 2731690 DQNZUGUDSGBFLU-UHFFFAOYSA-N 470.978 6.008 0 40 JKAB CCCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCCC2 2748769 ZMWROJVWPQTMGK-UHFFFAOYSA-N 461.583 6.460 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)c1ccc(Cl)cc1 2921889 WQHIVNDDBVHWGS-UHFFFAOYSA-N 472.900 5.616 0 40 JKAB Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1C 3011138 WRQMLNPKVTWWQD-OXJNMPFZSA-N 458.440 5.141 0 40 JKAB COc1ccc(N2C(=O)c3ccc(C(=O)c4ccc(Oc5ccc(C(=O)O)cc5)cc4)cc3C2=O)cc1 3130064 MMXOQOCFBDVPHU-UHFFFAOYSA-N 493.471 5.217 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1cc(C(F)(F)F)ccc1Cl)NCc1ccco1 3245769 AMNHUAYKRMFLLS-UHFFFAOYSA-N 493.894 5.059 0 40 JKAB O=C(NC(=S)NNc1c(Cl)cc(Cl)cc1Cl)c1ccccc1Br 3258859 IAZLGCIHVIIPOA-UHFFFAOYSA-N 453.576 5.041 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N(CC)CC)cc3)ccc2C)cc1 3260203 JQYKYBABWIECMO-UHFFFAOYSA-N 481.618 5.293 0 40 JKAB O=C(Nc1nc2c(F)c(F)c(F)cc2s1)c1cc(-c2ccccc2Cl)nc2ccccc12 3262077 ZWAYDSJELWJKHR-UHFFFAOYSA-N 469.875 6.835 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC3CCCCCC3)n2-c2ccc(Cl)cc2)cc1 3280347 LZYFZDKXLDMJKE-UHFFFAOYSA-N 497.108 6.816 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C(C)C)nc2ccccc2c1=O 3286309 OOERZAYYYIUUKS-UHFFFAOYSA-N 457.599 5.857 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1CC(C)C)CC[C@H](C)C3 3325361 DUDCFLIQFACAAK-HNNXBMFYSA-N 455.649 5.278 0 40 JKAB CC[C@@H](C)c1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3F)c3ccccc3n2)cc1 3360749 MHYSPTAFIMLQHL-MRXNPFEDSA-N 492.497 6.628 0 40 JKAB CN(C(=S)Nc1ccc(Oc2ccccc2)cc1)[C@@]1(c2ccccc2Cl)CCCCC1=O 3362929 QBTVBOWDMBJWFN-AREMUKBSSA-N 465.018 6.800 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1cc2ccccc2cc1OC 3370373 NIVCUTUDVXNLNB-UHFFFAOYSA-N 489.549 5.549 0 40 JKAB COCCCn1c(C)cc(C(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c1C 3417804 GTXMXRWDHIEQAZ-UHFFFAOYSA-N 462.571 5.458 0 40 JKAB Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 3418853 CEJNSDWXILBCAG-UHFFFAOYSA-N 486.550 7.836 0 40 JKAB Cc1ccccc1-n1c(SC[C@@H]2COc3ccccc3O2)nc2scc(-c3ccccc3)c2c1=O 3439721 RDEOFUMZIHQMBX-FQEVSTJZSA-N 498.629 6.355 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2Cl)oc1N1CCCCCC1 3642053 MRGWXDBEMJHUDT-UHFFFAOYSA-N 451.375 5.862 0 40 JKAB O=C(O)Cc1sc(Nc2cccc(C(F)(F)F)c2)nc1-c1ccc(Oc2ccccc2)cc1 3651671 VVZJHOMEUMWISD-UHFFFAOYSA-N 470.472 6.992 0 40 JKAB CC(=O)O[C@H]1C[C@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@]32C)[C@@H]2C1=CO[C@@H]2OC(C)=O 5553623 VYIQDOVNWPEWRJ-CIFODLAESA-N 488.665 5.377 0 40 JKAB O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1F)N(c1ccccn1)C1CCCCC1 6140474 CLBZMXXAOOESSC-UHFFFAOYSA-N 471.529 5.140 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O 8449008 XJLCXBJPJKIGQO-CMPZQBNXSA-N 474.384 6.412 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1F)c1ccccc1Cl 8810387 XRGZMGUKOPOSFV-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S@@](=O)c1c(Cl)cccc1Cl 8857026 IOWQHJDCZHLFJW-LJAQVGFWSA-N 463.769 6.932 0 40 JKAB COc1ccc2oc(C(=O)OCc3csc(N(C(C)=O)c4ccc(C)c(C)c4)n3)c(C)c2c1 8882968 BIDUYZOQHCKDHZ-UHFFFAOYSA-N 464.543 5.865 0 40 JKAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1cccnc1 8887395 VIKZCSAIGJDRIK-OFVILXPXSA-N 489.689 5.665 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccccc1F 8893035 DIYPMFXMIDWFMM-UHFFFAOYSA-N 476.385 6.536 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccccc2C)cc1OC 8964547 FLGVYHAMVURLPL-UHFFFAOYSA-N 472.541 5.421 0 40 JKAB biogenic CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(=O)n(Cc5ccc(Cl)cc5)cnc4c23)CO1 8991978 IKPHHOLGBWJUTR-UHFFFAOYSA-N 477.973 5.819 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1)c1cccc(OCc2ccccc2)c1 9064630 JYPFCDPARFEKNY-UHFFFAOYSA-N 471.538 5.238 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccc3ccccc3c2)cc2ccccc2c1Br 9064823 MNHSWLCTGAXJEK-UHFFFAOYSA-N 465.372 5.891 0 40 JKAB Cc1ccc(-n2cnnc2SCC(=O)N[C@@H](c2ccccc2)c2cccs2)cc1Cl 9207737 TTWUXEPHUPFZKM-NRFANRHFSA-N 455.008 5.289 0 40 JKAB CCn1c(S[C@H](C)C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)nnc1C1CC1 9257665 RRNJUGLSJSUCER-OAHLLOKOSA-N 463.632 5.495 0 40 JKAB COCCn1c(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccc(Cl)cc1 9283636 DCSDGIMICPRVBW-HNNXBMFYSA-N 454.983 5.398 0 40 JKAB CCC1=NN(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccc(OC)cc2)c2ccccc21 9290725 RNTZNVGBFQWFRO-AREMUKBSSA-N 456.571 5.596 0 40 JKAB Fc1cc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2N=CNC2=N3)ccc1Cl 9293266 HTJPYLQFLGXRFZ-FGZHOGPDSA-N 466.303 5.332 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2cccc(C)c2)cc1 9307946 HMUNEQXYFBPCCS-UHFFFAOYSA-N 472.614 5.989 0 40 JKAB COc1ccc(-n2c(SCc3cccc(Br)c3)nnc2-c2ccc(C)cc2)cc1 9308183 JWRZGIGPMHNKDW-UHFFFAOYSA-N 466.404 6.306 0 40 JKAB CN(C)CCCN(C(=O)CSc1ccccc1)c1nc2ccc(Br)cc2s1 9343797 PBKVEEZTUCGJLP-UHFFFAOYSA-N 464.454 5.136 0 40 JKAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccc(-c2ccccc2)cc1 9351435 XOXKOUIGZBYVAW-UHFFFAOYSA-N 459.567 5.108 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(Cc2ccccc2)cc1 9366815 JRPYFHRMSQKEJD-UHFFFAOYSA-N 496.455 6.436 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1cc(-c2ccccc2)nc2c(C)cc(Br)cc12 9371777 LVTGXYXHLIJANW-UHFFFAOYSA-N 465.778 7.187 0 40 JKAB O=C(O)c1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C(=O)O)c3)c(-c3ccccc3)c2)c1 9426043 VIMMMLAXTIEEEC-UHFFFAOYSA-N 480.476 5.255 0 40 JKAB COc1ccccc1[C@H](Nc1ccccc1)[P@](=O)(OC1CCCCC1)c1ccc(N(C)C)cc1 9464068 SFKXHFRFVOIZQP-XQJOSWFISA-N 478.573 6.825 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)N(Cc1ccc(F)cc1)C1CCCCC1 9466179 SWUVAYPYGNRXAX-UHFFFAOYSA-N 465.598 5.268 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)N(Cc2c(C)noc2C)c2ccccc2)ccc1F 9507830 UTMDPROIRYLBKZ-UHFFFAOYSA-N 493.560 5.387 0 40 JKAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc(-c3ccc(OC)cc3)n2[C@@H]2CCCC[C@@H]2C)cc1 9545628 UOSUDXMMOFGHCJ-AXHZCLLHSA-N 494.661 5.511 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNC[C@@H]1CCCO1 9601964 GIZJJZDVTCIDDL-UIOOFZCWSA-N 454.614 5.722 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1cc(C(F)(F)F)ccc1Cl 9632327 HUEVTHFQKJBPRC-UHFFFAOYSA-N 455.676 5.439 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2cccc(F)c2)sc2c1CC[C@H](C(C)(C)CC)C2 9659491 LTYDTMPGXWBMLG-HNNXBMFYSA-N 476.639 5.732 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cc4ccc(O)cc4o/c3=N\c3cccc(C)c3)sc2c1 9660264 ABAPUNXDAKOAIF-RFBIWTDZSA-N 471.538 5.940 0 40 JKAB Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 9717745 OQJNHIDCXLYSBJ-SFHVURJKSA-N 477.567 5.308 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12)Nc1ccc(F)cc1 9934489 FLJYWCSJKBHVDP-LJAQVGFWSA-N 475.523 6.158 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2-c2ccccc2)cc1 9970948 ZLSZAAPUGBLFNO-UHFFFAOYSA-N 464.388 5.980 0 40 JKAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)c1 10372251 AGVRKQLDWVMVFU-GOSISDBHSA-N 490.629 5.103 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2nnc(-c3c[nH]c4ccccc34)o2)C1=O 11241755 RIBILCSBHCSLMN-IBGZPJMESA-N 466.950 5.185 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2 11310152 RWSOERGTCMPCGE-FVFHPELPSA-N 473.646 5.143 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)ccc1OCc1c(C)noc1C 12533007 MCDPMNWFDKTGOI-AREMUKBSSA-N 455.514 5.650 0 40 JKAB Clc1ccc(C2=NN(c3ccccc3)[C@H](c3cn(-c4ccccc4)nc3-c3cccnc3)C2)cc1 12574308 AESKXGYJKBBMKD-NDEPHWFRSA-N 475.983 6.943 0 40 JKAB COc1cc(OC)c(N2C[C@@H](C(=O)Nc3ccccc3-c3ccccc3)CC2=O)cc1Cl 12777541 SCNNULSWSONUNM-KRWDZBQOSA-N 450.922 5.016 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@@H]2C)c(OC)c1 12780499 LEJCRPLUWBJFAQ-JXFKEZNVSA-N 452.580 5.084 0 40 JKAB CCn1c(SCC(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)nnc1-c1ccccc1 12780561 DYJKHGSOJHXKPH-LJQANCHMSA-N 463.632 5.421 0 40 JKAB COc1ccc(CCNC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)C2CCCC2)cc1OC 12879895 HIKAUDHMBHFUTJ-UHFFFAOYSA-N 480.678 5.101 0 40 JKAB CCOc1ccc(-c2nc(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)cs2)cc1 12912399 BXDHAIMRMCITJM-LJQANCHMSA-N 484.672 6.000 0 40 JKAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C1(c2cccc(Cl)c2)CCCCC1 12918543 QVXJVDODYVXXOW-UHFFFAOYSA-N 458.389 5.481 0 40 JKAB C[C@H](NC(=O)c1ccco1)C(=O)NC[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 13003954 KOASLHAMOAKJAL-RDPSFJRHSA-N 477.564 5.495 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13064734 FPUJOVMSTUSWSC-MUUNZHRXSA-N 498.675 5.660 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1Cl 13129986 YNULLPCMBFUQGT-UHFFFAOYSA-N 471.365 6.374 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500332 BGJFJTYRWOJACH-SANMLTNESA-N 486.664 5.676 0 40 JKAB Cc1cccc2cc(CN(C3CCCC3)[C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)c(=O)[nH]c12 13500611 DDWXFPFNHMZZLG-SANMLTNESA-N 488.611 5.152 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500913 MJVMRFYUUBSGDN-DEOSSOPVSA-N 460.582 5.075 0 40 JKAB COC(=O)c1cccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2C)c1 13502177 OENRYQGTBOAQMM-AREMUKBSSA-N 485.584 5.014 0 40 JKAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 13628826 FSYPFLDJUZQEMS-UHFFFAOYSA-N 489.641 6.150 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc2C)c1 13672767 KIRRXIYVXXARKK-OAQYLSRUSA-N 478.658 6.201 0 40 JKAB CCCn1c(-c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cs/c1=N\c1ccccc1 13778999 XQSTYHXRRNUGAG-IZHYLOQSSA-N 455.649 5.280 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2nnc(C3CC3)n2C)c1C(=O)N1CCCCC1 14142107 ZVVNKXXLXGREGB-UHFFFAOYSA-N 495.674 5.086 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)[nH]1)Nc1cc(C(F)(F)F)ccc1Cl 14152716 UWQCIRVZADLIGB-UHFFFAOYSA-N 477.295 5.440 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(NC(=O)c4cccs4)cc3)n2)c(OC)c1 14244482 XLDTVFBBNPCDRO-UHFFFAOYSA-N 465.556 5.393 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1Cl 14278486 FOBQDBYWBDNAOQ-UHFFFAOYSA-N 491.762 5.959 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1cccc2ccccc12)c1cc(Cl)ccc1Cl 14397010 XQFWYZWTZBKDGU-UHFFFAOYSA-N 451.375 5.332 0 40 JKAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](NC(=O)OCc3ccccc3)C(C)C)c12 16042508 PPBZAHOYTAAOBX-RUZDIDTESA-N 465.546 5.300 0 40 JKAB biogenic CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3cc(Br)ccc3Cl)c2)cc1 16323140 ZIJMYTYRMDKEQB-UHFFFAOYSA-N 485.809 6.905 0 40 JKAB C[C@H](CCCNC(=O)Nc1ccc(Cl)c(Cl)c1)CNC(=O)Nc1ccc(Cl)c(Cl)c1 16576267 FMIVGKFTZURCBV-GFCCVEGCSA-N 492.234 6.660 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1 16694882 GHMFVZWPBUNOGR-VWLOTQADSA-N 464.504 5.335 0 40 JKAB CCc1ccc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)c2nnc3n2CCCCC3)cc1 16769736 BJHPSOXSPAHVIJ-UHFFFAOYSA-N 458.393 6.112 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)c1 16837173 ZDBUBSDEMDFHOZ-UHFFFAOYSA-N 465.600 5.282 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3Cl)CC2=O)cc1 16902503 PQBYMRWNAKUNGA-IBGZPJMESA-N 475.976 5.688 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)o2)cc1 17195731 MAJCMDRZNGZMME-UHFFFAOYSA-N 452.561 5.120 0 40 JKAB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4)nn32)ccc1O 17243237 IWRYWJHLBJKIEK-DEOSSOPVSA-N 499.596 5.212 0 40 JKAB CCCCCC(=O)Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 17976005 DESOUAFZCBRFTE-SALAOISXSA-N 465.549 5.569 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21 20048888 CHSKLSTZECKAOE-HSZRJFAPSA-N 489.424 5.383 0 40 JKAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 20151109 DIXNKECLWOQHFY-HWKANZROSA-N 466.704 6.266 0 40 JKAB COc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 20236383 CHXJKVIWSZELPP-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB O=c1c2sc3ccccc3c2n(Cc2cccc(C(F)(F)F)c2)c(=O)n1-c1ccc(Cl)cc1 20354848 RKBJSANSZPUSIU-UHFFFAOYSA-N 486.902 6.088 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 20457612 KKRCMJJYWPFDOA-XMMPIXPASA-N 498.648 6.190 0 40 JKAB Cc1cccc(N2C(=O)CS[C@]23C(=O)N(Cc2c(F)cccc2Cl)c2ccccc23)c1 20573879 NIDKKOKJXNZLEG-XMMPIXPASA-N 452.938 5.267 0 40 JKAB CCCc1nnc2sc(-c3cccc(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)c3)nn12 20609701 DFLJLZZQOUSKAB-LBPRGKRZSA-N 476.389 5.518 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3s2)c(C)c1 20895047 WIVKYFSNNDVZEH-UHFFFAOYSA-N 491.594 5.625 0 40 JKAB COc1ccc([C@@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 22509576 HVINVILKOHHGSV-XHCCPWGMSA-N 460.599 5.003 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(OCc2ccccc2Cl)cc1 22519770 ZCHSAXRRFBQMRK-UHFFFAOYSA-N 493.972 5.367 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)cc1 22563145 OSCZSLHUJOZPRV-LJQANCHMSA-N 456.586 7.323 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1c(F)c(F)c(F)c(F)c1F 22708990 GKTXBRVJMPWGTO-UHFFFAOYSA-N 473.184 6.749 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3nc4c(C)ccc(C)c4s3)o2)cc1Cl 22739080 BKDADQOFOJLGJI-PKNBQFBNSA-N 482.030 6.661 0 40 JKAB CC1CCN([C@@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852522 FWTZXFFCAXSBAH-KRWDZBQOSA-N 463.390 5.885 0 40 JKAB CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4ccc(CC)cc4)nc32)cc1 23118958 PQRNNHHFRCPWND-UHFFFAOYSA-N 498.655 5.197 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4ccc(C)c(F)c4)nc23)cc1 23126912 QEGMNHPIQOKIIF-UHFFFAOYSA-N 453.564 5.149 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CN1CCC[C@@H]1c1cccs1 24822082 DVMTXTIRXWGFTD-JOCHJYFZSA-N 493.629 5.573 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N[C@@H](Cc1ccccc1)c1ccccc1 24987136 IIISRRCBLRHZKB-QFIPXVFZSA-N 479.989 5.494 0 40 JKAB Cc1nn(Cc2cccc(C(=O)Nc3ccc(Br)cc3F)c2)c(C)c1Br 27970609 BYURWTQEIUHQFV-UHFFFAOYSA-N 481.163 5.465 0 40 JKAB C[C@H](NC[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21)c1ccccc1 28296581 CXYFXSXIQABKFG-SETSBSEESA-N 496.654 7.840 0 40 JKAB CCCCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)cc1 31266303 IHLCACXTIJINDH-UHFFFAOYSA-N 466.563 5.125 0 40 JKAB CCOc1ccc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Br)cc1 32622462 VXBADGLFVJYAGZ-UHFFFAOYSA-N 458.381 5.491 0 40 JKAB Cc1cc(C)c(NC(=O)Cn2c(CN3CCCC3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c(Cl)c1 32747329 BOYLIVBMXVDYEP-OAHLLOKOSA-N 499.080 5.088 0 40 JKAB CN(c1ccsc1C(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 33141784 BCRBVNSVQDYCLT-UHFFFAOYSA-N 478.595 5.405 0 40 JKAB CC(=O)c1ccc(N2C(=O)/C(=C\c3ccccc3OCc3ccccc3Cl)SC2=S)cc1 35039234 JBTKPVLRVVSXGZ-OEAKJJBVSA-N 480.010 6.527 0 40 JKAB Cc1ccc(NC(=O)CNc2cc(Cl)c(OC(F)F)c(Cl)c2)c(Br)c1 40149506 UUOPQHREINOHHT-UHFFFAOYSA-N 454.098 5.716 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 44886378 SDIKOTKRMGXVNW-MUUNZHRXSA-N 480.608 7.186 0 40 JKAB CCOc1ccccc1-c1nc(CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c(C)o1 48989228 RRKIODPHWTYKIK-UHFFFAOYSA-N 492.597 5.761 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317260 LNTYQDMBJNYLCT-UHFFFAOYSA-N 462.874 5.377 0 40 JKAB CCCN(C(=O)c1ccc(NC(=O)c2ccco2)s1)[C@H](C)c1ccccc1Br 59120347 VNNFCOQKIDUGDB-CQSZACIVSA-N 461.381 5.969 0 40 JKAB CCOc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OC)ccc1OCc1ccc(C)cc1 59227835 OUDBJZVSJMYIEF-AREMUKBSSA-N 488.609 5.076 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)cc1 59459209 NWILMYLSSJETQO-UHFFFAOYSA-N 479.602 6.542 0 40 JKAB CCn1nc(C)c2nc(SCc3c(F)cccc3Cl)n(Cc3ccc(F)cc3)c(=O)c21 64817406 ZUYQZJXXHULDQN-UHFFFAOYSA-N 460.937 5.194 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985579 YAVWZXVTABIXCZ-XMMPIXPASA-N 499.032 5.541 0 40 JKAB COc1cc(OC)c(NC(=O)c2scc(-c3cccc(C)c3)c2-n2cccc2)cc1Cl 67245125 PYKWUHIVFANOQC-UHFFFAOYSA-N 452.963 6.437 0 40 JKAB C=Cc1ccc(CSc2nc3ccsc3c(=O)n2-c2ccc(Br)cc2)cc1 71327543 CAGPOBXRPGYANS-UHFFFAOYSA-N 455.402 6.145 0 40 JKAB CCOc1ccc2nc(Cl)c([C@@H]3CC(c4cccc(OC)c4)=NN3C(=O)CCCC(=O)O)cc2c1 95532187 NRBXCQNRRGOXDR-QHCPKHFHSA-N 495.963 5.228 0 40 JKAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OCC(C)C)cc2)cc1 96113943 JDFOGHBNUNXQER-RPLLCQBOSA-N 485.536 5.368 0 40 JKAB biogenic COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1cccc(C)c1 100032640 NVHWARWHDGODTD-QONNDPFASA-N 471.557 5.255 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@H]2C1=O 101076637 CRYCDDDPTISSKT-VSKRKVRLSA-N 453.325 5.353 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(C)cc2C)cc1 101353169 RVBQQEDQLIBAKG-VBOOUTDYSA-N 487.625 5.501 0 40 JKAB COc1ccc(-c2cc(-c3nnc(COC(=O)C[C@@H]4C[C@H]5CC[C@H]4C5)o3)c3ccccc3n2)cc1OC 102266302 KQTYYQBJGBDVQQ-BJLQDIEVSA-N 499.567 5.839 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)NC34CC5CC(CC(C5)C3)C4)[C@H](c3ccccc3)C2=C(O)C1 102648603 IQIQRSUAPPHAKH-FXIUYDPHSA-N 495.667 7.631 0 40 JKAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 102734560 GZLGLBXVRQSDAT-KCZVDYSFSA-N 453.325 5.353 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)c3ccccc3)[C@H](c3ccc(C(F)(F)F)cc3)C2=C(O)C1 102865801 VYBDBWCLCZHYEY-AREMUKBSSA-N 490.525 7.812 0 40 JKAB CC(C)(C)c1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc(C(C)(C)C)c1O 106741592 BCJCABMIUFHUHH-NDENLUEZSA-N 476.013 7.016 0 40 JKAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3cccc(COCc4ccco4)c3)c12 107995712 MNXJCXXYLJWXHV-UHFFFAOYSA-N 452.514 5.506 0 40 JKAB O=C(O)c1cc(-c2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)o2)ccc1Cl 108103438 UBKZFLZQYGORCF-RWPZCVJISA-N 469.884 5.557 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)o2)cc1 214249149 FTUUQKJKJISCHX-FYJGNVAPSA-N 451.475 5.499 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 222712795 QLHUAZZEVNTEIU-AREMUKBSSA-N 497.010 5.270 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222751321 AIULSPFXXFNHDQ-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)(C)C 223022406 JBSAPMSBJUXETK-QGZVFWFLSA-N 479.448 5.828 0 40 JKAB O=C(NCCc1ccccc1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223067375 IGGNLIQMBWXPJM-WJOKGBTCSA-N 490.647 5.618 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223258571 AHGOCBLFEYDFEA-NDEPHWFRSA-N 486.656 5.448 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)cc1Cl 223556814 MUYNHAYSCWONFQ-ZEQRLZLVSA-N 460.990 5.871 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1OC 223818355 RPCXBKMSYPMORC-HXUWFJFHSA-N 481.420 5.105 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 223858464 KCJAXWUSJULOEQ-QGZVFWFLSA-N 463.018 5.188 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223871295 KGIIOXWULJGNFS-SXOMAYOGSA-N 462.578 5.908 0 40 JKAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccccc1C(C)(C)C 224167257 NVVDCWYXBYJYNJ-UHFFFAOYSA-N 477.601 5.561 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 224344584 KJYASQYTAKJXCY-UHFFFAOYSA-N 464.631 5.016 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 224432602 KXINQBPOMORPJI-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 224503288 ZLOGGXDYSCIOQE-JOCHJYFZSA-N 465.421 5.404 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1CSc1ccc(C)cc1 224664032 YYCKBHVGDPCCMV-UHFFFAOYSA-N 483.633 7.517 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 224667606 FRZJIYYIRLNZDL-HSZRJFAPSA-N 461.071 5.461 0 40 JKAB CC(C)c1ccc(N(Cc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)S(C)(=O)=O)cc1 224667974 ZOUDWBYFCHHZEE-UHFFFAOYSA-N 498.648 6.280 0 40 JKAB COc1ccc2c(c1)[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1)CC(C)(C)O2 224857319 WUJOQPGDNJYUKD-AMCKHAKVSA-N 476.598 5.255 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1C 224929591 YECBXYTWSHOMDF-LJQANCHMSA-N 491.459 5.855 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 224943566 VWYNLZMRYMMJKZ-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 224981218 MTKXAMFQXAHWRD-AREMUKBSSA-N 496.623 5.363 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 225169515 LUHDCZRXTRMHCU-QGZVFWFLSA-N 451.007 5.046 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 225171661 XUONAFHKSQGITC-FQEVSTJZSA-N 450.604 5.466 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OCC)c(OCC)c1 225219183 LQVULONTQDYUQC-HSZRJFAPSA-N 489.056 5.404 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 225305030 CFTLWJRDSGNEAW-ZWKOTPCHSA-N 481.489 5.949 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 225337680 XARMJHUAFGGWKW-DQEYMECFSA-N 455.587 5.232 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 225355044 ZBCUODQUFCSUNU-FTJBHMTQSA-N 499.592 6.004 0 40 JKAB Fc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC4CCCC4)cc3)o2)cc1 225379032 KCCGAWITCXOMRD-WUFINQPMSA-N 499.611 6.979 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 225393288 HXHVXKOATOYKEV-MUUNZHRXSA-N 491.075 6.056 0 40 JKAB CCCC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225438109 XMKJOAJVHCDBRR-DEOSSOPVSA-N 485.466 5.638 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1F)Nc1ccccc1 225533347 NIOXWVLMBDKDGF-IZZNHLLZSA-N 485.588 5.013 0 40 JKAB CC1CCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCCC3)cc2)CC1 225556293 RBIWOQCGIPXBNC-UHFFFAOYSA-N 489.487 6.945 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 225616402 UTYCTDVMQYRQSS-VGOFRKELSA-N 481.489 6.198 0 40 JKAB CC(C)CSc1nnc(NC(=O)COc2ccc3ccccc3c2Br)s1 225749193 YBXZMBCOYCUKLY-UHFFFAOYSA-N 452.399 5.219 0 40 JKAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCc2nc(-c3cccc(Br)c3)no2)c1 225755316 GZRJBHIYWFVLAT-HNNXBMFYSA-N 458.356 5.015 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCc4ccccc4C3)n2)cc1 225944403 CUBPAPJXRSHKQD-UHFFFAOYSA-N 486.689 5.215 0 40 JKAB CN(c1ccc2sc(C(=O)NCC(C)(C)C)cc2c1)S(=O)(=O)c1ccc(Cl)cc1 226091557 CYKMJXWCXOZRGW-UHFFFAOYSA-N 451.013 5.156 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2ccc(C(=O)NCCc3ccc(O)cc3)cc2[C@@H]2O[C@H](C)CC[C@H]21 257232584 GLNKIIGNPAAXPD-VZBPIRJLSA-N 463.618 6.118 0 40 JKAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)c4cccc(Cn5ccnc5)c4)CC3)C[C@@H]21 257238941 HNEXCAGJYIYRCU-AZGAKELHSA-N 471.601 5.103 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@@H]3c3cccc(Cc4cccc(F)c4)n3)CCOCC2)cc1 257239570 HPXUGQOBOKUDGP-HHHXNRCGSA-N 458.577 5.532 0 40 JKAB Cc1cc(Oc2ccccc2C)nc([C@H]2CCCN(C(=O)c3cccc(Cn4ccnc4)c3)C2)n1 257260232 LBWZHFSVVLHNGG-DEOSSOPVSA-N 467.573 5.150 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cccc(Br)c2OCC(=O)O)C1 257283416 OYFGOKWFKXGQGV-NNMXDRDESA-N 496.785 5.054 0 40 JKAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCCN4[C@@H](C)CCC[C@H]4C)CCOCC3)c2)c1 257292082 QJWZJOGMNFWYFS-WMPKNSHKSA-N 476.705 6.079 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](Cc3cccc4cccnc34)C2)cc1NCc1cccnc1 257298007 RJSMIUFJHVEDLJ-OAQYLSRUSA-N 466.585 5.345 0 40 JKAB CC(=O)c1ccc(NC(=O)CN2CC[C@@H]3O[C@@H]4c5cc(Cl)ccc5OC(C)(C)[C@H]4C[C@H]3C2)cc1 257311080 UHVVCBFSTPWVFW-SHWFOLOFSA-N 483.008 5.120 0 40 JKAB CCC(CC)C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)C1 257312683 UPBVOYHVLNWKGX-NDEPHWFRSA-N 450.623 5.159 0 40 JKAB Cc1ccc(C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)cc1NCc1ccncc1 257319730 VTVOJTGIXITLSC-QHCPKHFHSA-N 455.558 5.080 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 408551376 HMEZTHARMJMUJI-NSHDSACASA-N 457.766 5.106 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1)N1CCCCC1 408596546 WQUPQKJBFRNVED-UHFFFAOYSA-N 467.616 5.656 0 40 JKAB CCc1nc(S/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)O)n[nH]1 408633126 WBSXAQQLWHBJSD-UCQKPKSFSA-N 454.555 5.741 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1 408694541 KEBOZDRDWWISCJ-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1 408696336 ZVJNNJAICONGNT-UHFFFAOYSA-N 453.727 5.603 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C1\SC(=O)N(Cc2ccc(Br)cc2)C1=O 408870476 FEEFMQNKGSBXGP-CHHVJCJISA-N 473.175 6.001 0 40 JKAB COc1cc(/C=C2\Sc3ccccc3NC2=O)ccc1OCc1ccc(Br)cc1 409099756 SMLFCXXOHGBLHW-XKZIYDEJSA-N 468.372 6.122 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1 409106196 MNCOLWLEQZYRSI-UHFFFAOYSA-N 486.494 5.747 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccccc1 409159869 ATSINTNATNXRCI-SFHVURJKSA-N 464.381 5.053 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccccc1F 409193517 FDCAYIVNNQZYMB-MTJSOVHGSA-N 479.891 5.750 0 40 JKAB COc1ccc(-c2s/c(=N\C(=O)c3ccc(C)cc3Cl)n(C)c2-c2ccc(OC)cc2)cc1 409194892 DXQVGSZREYFKQP-SGEDCAFJSA-N 479.001 6.141 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409244494 DMEYDRQKYUCAST-CAOOACKPSA-N 469.752 5.537 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 409359017 MMCWUCLAIXNTAA-UHFFFAOYSA-N 463.386 5.674 0 40 JKAB Cc1cccc(-c2nnc(-c3ccc(C(=O)N4CCC(C(=O)c5cc(F)ccc5F)CC4)cc3)o2)c1 515423877 CQUCLVPOIXYXKD-UHFFFAOYSA-N 487.506 5.725 0 40 JKAB Cc1nc(Nc2ncc(Cc3ccccc3)s2)cc([C@H]2CCCN(C(=O)C3CCCCC3)C2)n1 585262609 IBAQDJPHEUXRQT-QFIPXVFZSA-N 475.662 5.862 0 40 JKAB CCn1cc(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4ccccc4Cl)C[C@H]3C(C)C)c2)c(C)n1 585293861 BEBITAGZNVOISE-VSPOGIRPSA-N 496.051 6.400 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2Cl)CO[C@H]1c1cccc(OCC(=O)NCc2cccs2)c1 585294741 ITKZHAVTFRNUOY-PPNCUWOSSA-N 484.061 6.614 0 40 JKAB Cc1ccccc1C(=O)N1CCC[C@@]2(CCCCCOc3ccc(Cl)cc3C(=O)NC2)C1 643558231 AKJXAPDAZNHJQH-AREMUKBSSA-N 454.998 5.254 0 40 JKAB CC(C)c1cc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)n[nH]1 643566337 CKGULLMYFOXHAN-BJKOFHAPSA-N 457.622 5.024 0 40 JKAB COc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)cc1 643570538 IRRNEGPRNUCGHQ-UHFFFAOYSA-N 476.661 5.435 0 40 JKAB Cc1sc2c(c1C)C(=C1C=C[C](Cl)C=C1)N=C(CC(=O)OC(C)(C)C)c1nnc(C)n1-2 1560411667 MFEZHHNNFQAFBT-UHFFFAOYSA-N 455.991 5.396 0 40 JKAB Cc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(C(C)C)C2=O)CC1 2037885002 ORELIHASHYFHOJ-UHFFFAOYSA-N 462.634 5.260 0 40 JKAB CC(=O)[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O 2332242426 PXBFSCYDCGERKN-XNQKSUBQSA-N 470.650 6.427 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)c4ccc5c(c4)OCO5)sc3n2)cc1 663408 MZKKDJPCFHBYTH-UHFFFAOYSA-N 456.445 5.832 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccccc1-c1ccccc1 856406 SMZMAECUNMNZNM-UHFFFAOYSA-N 451.935 5.700 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)Nc2cccc(OC)c2)c1C 871967 AKOHEOVWQLJOJG-UHFFFAOYSA-N 458.923 5.010 0 40 JKAB COc1ccc(OC)c(-c2csc(N(CCc3ccccc3)C(=O)c3ccccc3C)n2)c1 881038 CORVIFDCHMMKQE-UHFFFAOYSA-N 458.583 6.025 0 40 JKAB COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 1331714 OZPURQJMTKRUSR-HHHXNRCGSA-N 470.594 5.390 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)c1 1331790 ZLRHOJJTUYLLQS-NDEPHWFRSA-N 484.621 5.386 0 40 JKAB Cc1ccc(CN(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)cc1 1332113 MGUXHYCQZHFYFN-SANMLTNESA-N 468.532 5.255 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccc(Cl)cc4)ccc3c2=O)c1 1770016 ROYTZIMXQKYYAK-UHFFFAOYSA-N 460.835 7.145 0 40 JKAB CCc1cc(=O)oc2cc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c(Cl)cc12 2092510 GONMAMZCNOTHHN-IBGZPJMESA-N 471.937 5.050 0 40 JKAB biogenic Cc1ccc(N2C(=O)/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)N(C)C2=S)cc1C 2178546 XSSFWLUXBCYMCB-JCMHNJIXSA-N 450.648 6.208 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1N1CCCC1 2221723 PBLSLAYXBLOYBO-UHFFFAOYSA-N 454.162 5.073 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1OC 2246157 RRSNSRLPLYTGPP-JWQCQUIFSA-N 490.922 5.301 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)c4ccc(Cl)cc4)ncnc3c2c2c1CCCC2 2313288 ZKDXWVXNOXBUSG-UHFFFAOYSA-N 482.074 6.945 0 40 JKAB CCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1cc(OC)c(OC)c(OC)c1 2382303 XZZITRNKAUEREN-JKFCTSDTSA-N 484.533 5.529 0 40 JKAB CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 2387660 SHOONIVCCCANQU-LJQANCHMSA-N 457.910 5.064 0 40 JKAB CCOc1ccc(OCCCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)cc1 2412978 CHXURJFJROGZIL-UHFFFAOYSA-N 458.558 5.720 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 2475887 VUJLUDFOESRLRP-CJNGLKHVSA-N 482.821 5.317 0 40 JKAB COc1cc(C(C)=O)ccc1COc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1OC 2648193 INLKNBFHLQKXHM-XMMPIXPASA-N 459.542 5.293 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2Cc1ccccc1C 2691758 MKHQGCJDYUECQW-UHFFFAOYSA-N 467.974 5.243 0 40 JKAB aggregator COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c3ccccc3n2)cc1OC 2739023 RXFSLPKCMMSKQZ-UHFFFAOYSA-N 476.532 6.964 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2 2749686 NXTDVBGGKUOGHK-XMMPIXPASA-N 465.336 5.991 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 3214449 XRECCJPIPLUOOY-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB O=C(COc1cccc(Br)c1)OCC(=O)N1c2ccccc2Sc2ccccc21 3228873 FHCCNBFHDFJTFY-UHFFFAOYSA-N 470.344 5.201 0 40 JKAB CCOc1ccccc1Nc1nnc(S[C@@H](C)C(=O)c2ccc(C(C)C)cc2C(C)C)s1 3277343 QMTUYLOPJMSLNO-KRWDZBQOSA-N 469.676 7.291 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncc(C(F)(F)F)cc2Cl)sc2c1CCCC2 3304712 RPBVSTFHWYHECC-JTQLQIEISA-N 492.972 5.990 0 40 JKAB O=C1c2ccccc2-c2cccc3c(-c4ccc5c6c(cccc46)-c4ccccc4C5=O)ccc1c23 4016089 FEQOTXWZPMPKGW-UHFFFAOYSA-N 458.516 8.083 0 40 JKAB CCC(C)(C)[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4cccs4)c4ccccc43)c2C1 4642539 BENYRYORYAQQHU-INIZCTEOSA-N 453.629 6.989 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(N)c(C(=O)Nc4ccccc4)sc3n2)cc1 6246411 QUXBJURUXGNJNE-UHFFFAOYSA-N 469.997 7.427 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 8606312 KRYDIKNFVCGMMN-NRFANRHFSA-N 492.528 5.438 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1cccc(C(F)(F)F)c1 8670872 XVTDBYUFUDSVFK-QHCPKHFHSA-N 497.542 6.063 0 40 JKAB O=c1c2cc(I)ccc2nc(/C=C/c2ccc(F)cc2)n1-c1ccccc1 8743504 IPCBLKPHLWZBGK-MDWZMJQESA-N 468.269 5.300 0 40 JKAB CCOc1ccc(CN(C)C(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)cc1 8751031 IHMMHDFJYVNDOP-UHFFFAOYSA-N 454.596 5.193 0 40 JKAB Cc1cccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)c1 8752758 ILZMCUTZTNYIMK-HSZRJFAPSA-N 453.586 5.951 0 40 JKAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccc(C)cc3)c2=O)cc1 8768572 MTJATNHHMQWXRK-UHFFFAOYSA-N 455.558 5.132 0 40 JKAB O=C(CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)Nc1c(Cl)cccc1Cl 8780852 RLLGSLORTOBCFU-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB CCC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN3c3cc(C(F)(F)F)ccc32)cc1 8781587 WRIFDELLQCMJBF-SFHVURJKSA-N 452.542 5.571 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccccc4C)N3C2=O)cc1 8790447 SUROHRFKCZKXPF-AZGAKELHSA-N 479.536 5.136 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1F)c1cccc(Cl)c1 8810222 XTPOWPRWEMLRRF-UHFFFAOYSA-N 483.746 5.295 0 40 JKAB Nc1c(C(=O)Nc2nccs2)sc2nc3c(c(-c4ccc(Cl)cc4)c12)CCCCC3 8817539 DLWDXXKBERBVOT-UHFFFAOYSA-N 455.008 6.177 0 40 JKAB CCc1ccc(NC(=O)c2ccccc2N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8918374 NKCWYZBYSHYMBI-LJAQVGFWSA-N 478.552 5.223 0 40 JKAB biogenic Cc1ccc(CN2CC(=O)N3C[C@@H](c4ccccc4Cl)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8952419 RNMLTDNASTWDBG-ZTOMLWHTSA-N 483.999 5.361 0 40 JKAB biogenic C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1 8965588 YXBLSKQUEMFDJI-FQEVSTJZSA-N 472.610 5.271 0 40 JKAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(=O)n(CCc5ccccc5)cnc4c23)CO1 8990733 OYSWBVIODYOACE-UHFFFAOYSA-N 457.555 5.360 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc2c(c1)OCCCO2 9028422 KUPLGSCPURZQIB-QGZVFWFLSA-N 492.626 5.127 0 40 JKAB COc1ccccc1CCN1C(=O)N(C2CCCCC2)[C@@H](N(O)C(=O)NC2CCCCC2)C1(C)C 9144825 YKYDWISOQUUKJV-DEOSSOPVSA-N 486.657 5.146 0 40 JKAB Cc1ccc(SCc2cc(O)nc(SCc3nc(N)nc(Nc4cccc(C)c4C)n3)n2)cc1 9193167 QQVRDGYECMEGFA-UHFFFAOYSA-N 491.646 5.203 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(c2=O)[C@@H]2CCCC[C@H]2S3)c1 9232043 PCJGSCZDMIGZLF-WOJBJXKFSA-N 498.073 6.057 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@@H]2C)c(C)n1-c1nccs1 9254567 KACGRZASDQWNLM-KKSFZXQISA-N 492.674 5.930 0 40 JKAB CC1=Nc2ccccc2N=C(NC(=O)c2ccc(-c3ccccc3)cc2)[C@H]1c1ccc(Cl)cc1 9282061 ZFMKZTHHVWQCPV-HHHXNRCGSA-N 463.968 7.357 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2sccc2-c2ccccc2)c1 9283040 WPXFJMAVSMHATF-UHFFFAOYSA-N 464.568 5.477 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@@H]4C)c(Cl)c3N2)cc1 9309884 YOETVQNKBADGSU-CLROSIBMSA-N 470.923 5.609 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1 9331463 YWRIPJFPDIFNES-INIZCTEOSA-N 457.534 5.222 0 40 JKAB Cc1ccc(Cn2nc(C)c(NC(=O)c3cnn4c3N[C@@H](c3ccco3)C[C@H]4C(F)(F)F)c2C)cc1 9435541 UEAUHZXABRVACK-CTNGQTDRSA-N 498.509 5.559 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4cccnc4)nc13)O2 9487288 SWIRHQGIQSZDDE-NRFANRHFSA-N 492.930 5.015 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccnc1 9493722 QBIMYTYXRWSDTD-UHFFFAOYSA-N 487.673 5.630 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCc2ccc(C(F)(F)F)cc2)nn1 9578218 JGXKOZDUMCPFCA-UHFFFAOYSA-N 461.509 7.026 0 40 JKAB Cn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCCOc1ccc(Cl)cc1 9582376 DMJWTKDOBLVLQP-UHFFFAOYSA-N 471.797 5.128 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)NCC(F)(F)F 9616640 PRGAFYLGZKFIKV-UHFFFAOYSA-N 494.848 5.377 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2Cl)sc2c1CC[C@@H](C(C)(C)CC)C2 9659324 UZNNUTZMQQPYDT-CQSZACIVSA-N 493.094 6.246 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cccc(Br)c1 9906441 ADYOWFWNLHHEMM-UHFFFAOYSA-N 470.323 5.523 0 40 JKAB CCc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 9934267 XCROSGAWGUYQRU-DEOSSOPVSA-N 459.521 5.063 0 40 JKAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nc2ccccc2s1 10076484 KNFZNOVZVDLLHR-UHFFFAOYSA-N 479.631 5.096 0 40 JKAB Cc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccc2)c2nc3ccccc3s2)cc1 10218646 NKHDMRUITUSRTL-UHFFFAOYSA-N 464.612 5.392 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc32)cc1 10327591 QCFNMHFWUQCOOG-UHFFFAOYSA-N 460.477 5.018 0 40 JKAB CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(C)c(-c3ccc(F)cc3)c2c1=O 10418449 IUJALZPXLJVAAH-UHFFFAOYSA-N 493.629 5.269 0 40 JKAB CCOc1ccc(CC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[C@H](C)C3)cc1 10589382 MDECKXDBSXNVDK-INIZCTEOSA-N 462.640 6.730 0 40 JKAB O=C(CSc1nnc(N2CCCC2)n1C1CC1)N1c2ccccc2Sc2ccc(Cl)cc21 11378077 AZQZBUAWSBWAOY-UHFFFAOYSA-N 484.050 5.788 0 40 JKAB O=C(Nc1nc2ccc(F)cc2s1)c1ccc(C(=O)Nc2nc3ccc(F)cc3s2)s1 11852373 XXGBJRUXBVFUOI-UHFFFAOYSA-N 472.523 5.750 0 40 JKAB COc1ccccc1-c1cncnc1-c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1O 11866323 NGUOXOMSCRNRMH-UHFFFAOYSA-N 453.325 6.411 0 40 JKAB biogenic Cc1cc2oc(=O)c(CC(=O)NCc3ccc4c(c3)OCO4)c(C)c2c2occ(C(C)(C)C)c12 11867445 PJSCDHGYEHBBFI-UHFFFAOYSA-N 461.514 5.041 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1 11915077 FYDSQFCLSWENTF-UHFFFAOYSA-N 456.567 5.643 0 40 JKAB CSc1ccc(Cl)c(C(=O)O[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1 12566560 NJTKOWSJEWMKMD-FQEVSTJZSA-N 480.800 6.906 0 40 JKAB COc1ccc(C[C@@H](NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c2ccc(OC)cc2)cc1 12582814 OCODWCBYBMCAFK-HHHXNRCGSA-N 487.600 5.048 0 40 JKAB O=S(=O)(c1ccc2ccccc2c1)N1CCC[C@@H]1c1nc(Cc2ccc(Cl)cc2Cl)no1 12654691 RJKGEJKZGYEHAC-OAQYLSRUSA-N 488.396 5.646 0 40 JKAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)NCc3cccc(NC(=O)C(C)C)c3)o2)cc1 12739233 SLJNPHBFFSIDSW-UHFFFAOYSA-N 453.542 5.842 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)c(C)c2)cc1OC 13026440 JKHPPUUEZBAKOJ-AREMUKBSSA-N 476.573 5.361 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)[C@H]2c2cccs2)cc1 13108073 AGHOSSOHKCGLLL-CLOONOSVSA-N 497.016 5.685 0 40 JKAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1 13109087 PGXABWKXQYJJAB-UHFFFAOYSA-N 492.519 5.833 0 40 JKAB Cc1nnc(S[C@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)n1C1CCCCC1 13114707 SUIUNSDTFSJRMD-GFCCVEGCSA-N 457.650 5.972 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc(C(=O)Nc2ccc(C)cc2C)c1C 13388587 XIMIHLRANUCSED-UHFFFAOYSA-N 491.396 6.271 0 40 JKAB Cc1c(CCC(=O)NCC(C)(C)CN(C)C)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 13655925 OELJVILOXGTZHV-UHFFFAOYSA-N 478.564 5.290 0 40 JKAB CCCCCCOC(=O)c1ccc(Br)c(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 13896761 GEERPYYXZNFCPG-UHFFFAOYSA-N 499.188 6.294 0 40 JKAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c1 14271258 RNTAXNULELMANM-UHFFFAOYSA-N 473.554 5.599 0 40 JKAB O=C1c2ccccc2N[C@@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1ccccc1Cl 15225567 WJUGYTHZGJJCJX-MUUNZHRXSA-N 483.930 5.951 0 40 JKAB FC(F)(F)C1(C(F)(F)F)N=C(c2ccc(Cl)cc2)OC(c2ccc(Cl)cc2Cl)=N1 15276952 KECBLTQINYAQLH-UHFFFAOYSA-N 475.603 6.691 0 40 JKAB CCOc1ccc(N(Cc2ccccc2)C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)cc1 15669809 XYQSDDANNVEGQO-UHFFFAOYSA-N 456.498 5.359 0 40 JKAB COc1ccc(C(=O)Oc2ccc([C@@H]3N=C(O)c4c(sc5c4CCCC5)N3)cc2OC)cc1 15945359 VTLSCYIPDCRSOI-JOCHJYFZSA-N 464.543 5.292 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OCC)cc4)nc3c2)c1 16639341 WYULAYLXXLZRCY-UHFFFAOYSA-N 489.597 6.199 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(Cl)cc3)c(=O)[nH]2)c1 16840439 NPWPUKFGIROYFT-UHFFFAOYSA-N 489.047 5.506 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C)c(C)c3)CC2=O)cc1 16902784 VMWXXEZOAYWQBU-ILBGXUMGSA-N 483.612 5.176 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2c[nH]c3ccccc23)cc1 16955030 AKAFYOPIRXVAKR-UHFFFAOYSA-N 455.543 5.155 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccs1 16956224 JXCODLROBQEVRF-UHFFFAOYSA-N 484.912 5.908 0 40 JKAB Cc1ccc(OCc2nnc(SCc3nnc(-c4ccc(Cl)cc4Cl)o3)o2)cc1C 19928072 FKWOUSDGRCWSFR-UHFFFAOYSA-N 463.346 5.915 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 20045740 HIFDGLSKHXIMCH-XMMPIXPASA-N 487.021 5.120 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(C)c3C)cc2)cc1C 20107989 UXKFRBIFTZZPAW-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)Cc3ccc(Cl)cc3Cl)c2)cc1 20108898 CERVDBHCVWDMCC-UHFFFAOYSA-N 491.440 6.485 0 40 JKAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 20110583 GZQIWFXSWVYKRG-UHFFFAOYSA-N 459.011 5.432 0 40 JKAB COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 20468255 UOSUWXZXOBIBSY-OHQAAIJDSA-N 455.576 5.185 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](CC(C)C)c3ccccc3)ccc2C)c1 20493019 FABHJERAHZMMOW-RUZDIDTESA-N 464.631 5.930 0 40 JKAB CCCOc1c(Br)cc(/C=C2\Sc3nnc(C)n3N=C2c2ccccc2)cc1OC 20608402 FQWSYVOSEDNHDE-UYRXBGFRSA-N 485.407 5.546 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc32)cc1 20766084 PWFOXSHYJDAIKM-UHFFFAOYSA-N 474.504 5.408 0 40 JKAB O=C(Nc1c(F)cccc1F)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 20889399 KDBZDYALIAAXNZ-UHFFFAOYSA-N 462.905 5.012 0 40 JKAB COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(Cl)cc1 22073673 AULJMIITBFRMQY-SNWHFVAUSA-N 474.472 7.276 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22274465 WVWCMSVXSMFYOJ-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB Cc1csc(-n2c(C)cc(C(=O)COC(=O)CCc3ncc(-c4ccccc4F)o3)c2C)n1 22286797 ASGBVSAKAQAZAX-UHFFFAOYSA-N 467.522 5.012 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1 22522566 YYZGRJHOCGXQSG-IBGZPJMESA-N 482.602 5.334 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1C 22606157 VTZLWSPKFYTKDQ-PMACEKPBSA-N 497.060 5.896 0 40 JKAB Cc1ccccc1OCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 22711955 KMUQLRNFMMHQQO-UHFFFAOYSA-N 475.614 5.437 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cn(Cc3ccccc3Cl)nc2-c2ccccc2)c1C 24980798 DKPSFKDIGBGYDB-UHFFFAOYSA-N 474.992 5.672 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Oc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 24985342 OQLGLPORGJDHCC-UHFFFAOYSA-N 464.305 5.669 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(N3c4ccc(C)cc4[C@@H]4CN(C)CC[C@H]43)sc2Cl)cc1 26771014 ORCHBKUCQKIDSA-AZUAARDMSA-N 474.051 5.186 0 40 JKAB C[C@H](OC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1)c1nnc(-c2cccs2)o1 28808952 XXFRJNGTOUVJSM-INIZCTEOSA-N 457.515 5.023 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)c1ccccc1 30757121 DTXKNVJTHNMOHC-SANMLTNESA-N 497.060 5.096 0 40 JKAB Cc1ccc(-c2nc(NC(=O)COc3ccc(C(C)(C)C)cc3)sc2NC(=O)c2ccco2)cc1 32624671 QTRRUMFVPAIXRQ-UHFFFAOYSA-N 489.597 6.279 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4cccc(C)c4n3)c2)c(Cl)c1 33067935 DXRVPMIOIHTIJD-UHFFFAOYSA-N 462.937 5.496 0 40 JKAB C=Cc1ccc(CSc2nc3cc(C(=O)N4CCCC4)ccc3c(=O)n2-c2cccc(OC)c2)cc1 33078070 DUEKNWUFLRPOOU-UHFFFAOYSA-N 497.620 5.566 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1ccccc1Cl 34687322 AVDVNLBASJOBTK-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB Cc1ccc(COc2c(Cl)cc(C(=S)N3CCN(Cc4ccccc4)CC3)cc2Cl)cc1 35147845 WOKTYRFEGFYSBD-UHFFFAOYSA-N 485.480 6.374 0 40 JKAB CC(C)n1ncc2cc(C(=O)N(Cc3ccccc3)c3nnc(SC(F)F)s3)cnc21 36395632 XITUOSDQLGBUQV-UHFFFAOYSA-N 460.535 5.025 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN(C)[C@H]2CCc3ccccc32)cc1OC 36403761 GOXXNSYMZODYIK-XZOQPEGZSA-N 475.614 5.062 0 40 JKAB CCCC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 36628285 IGJCWCMFTZNGJG-UHFFFAOYSA-N 459.981 5.190 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)ccc1Cl 38753846 JFBXHGOTBXVPJY-RUZDIDTESA-N 495.000 5.543 0 40 JKAB O=C(Nc1cccc(CNC(=O)C2(c3ccc(Br)cc3)CCCC2)c1)N1CCCC1 40155342 VHNLTJLZLJQYFM-UHFFFAOYSA-N 470.411 5.205 0 40 JKAB O=C(O)/C=C/c1cc(Br)c(-c2ccc(Br)cc2Br)o1 40544938 FKOAWVIFYXSRBP-DUXPYHPUSA-N 450.908 5.332 0 40 JKAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(Cc1ccc(Cl)cc1)[C@H](C)Cc1cccs1 48299273 HSYLLWIHTIPPRQ-MRXNPFEDSA-N 493.050 5.191 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)O)cc1 53297583 OWVKXHUSEJQEMZ-QRVIBDJDSA-N 493.512 5.348 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641445 NGTYLXGMXIZCBG-SANMLTNESA-N 470.621 5.400 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641758 KMEYJKFHSDGTBU-VWLOTQADSA-N 474.609 5.383 0 40 JKAB C[C@@H](NC(=O)c1ccccc1SCc1nc2ccccn2c1Br)c1ccccc1 58064861 YHJGHCABCREQJM-MRXNPFEDSA-N 466.404 5.880 0 40 JKAB CCC[C@@](C)(NC(=O)c1cc(Cl)c(OCC)c(OC)c1)C(=O)Nc1cccc(N2CCCC2)c1 62595129 OMTYJFIQPKVCHV-AREMUKBSSA-N 488.028 5.275 0 40 JKAB CC(=O)N[C@H](CC(=O)Nc1cc(C)nn1-c1cc(C(F)(F)F)ccc1Cl)c1cccs1 62640167 MQODCVKPRBZXAT-OAHLLOKOSA-N 470.904 5.120 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1ccc(F)cc1Cl 67217717 KMYATFKDFRBQKH-UHFFFAOYSA-N 481.908 5.249 0 40 JKAB COc1cc(OC)cc(-n2c(SCc3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)c1 67258619 ITSVLQSEMQOGSS-UHFFFAOYSA-N 460.599 5.993 0 40 JKAB CN1c2cc(Cl)ccc2-c2nc(SCc3cccc(C(F)(F)F)c3)ncc2S1(=O)=O 67260230 RARCURYBABVPDE-UHFFFAOYSA-N 471.913 5.247 0 40 JKAB COc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cc1 89444108 MAVHEPHNRJSVMR-UHFFFAOYSA-N 472.566 5.343 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)CSc3nnc(Nc4ccccc4)s3)cc2)cc1 89991173 QQKWLVJEZDSVLB-UHFFFAOYSA-N 478.599 6.204 0 40 JKAB Cc1ccc(C)c(-n2c(-c3ccc(Br)cc3)cs/c2=N\C(=O)c2ccccc2F)c1 100367069 GVWMBCLHJIYYIV-PNHLSOANSA-N 481.390 6.465 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(SC)cc4)[C@@H]3C2=O)cc1 101187452 MBIOULGFXPJTOP-GVAUOCQISA-N 474.582 5.248 0 40 JKAB COC(=O)c1ccc([C@H]2Nc3ccccc3N=C3C[C@H](c4ccc(C(C)(C)C)cc4)CC(O)=C32)cc1 101319912 UXKYUNHTENYRKD-PZGXJGMVSA-N 480.608 7.400 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(F)cc4)C3=C(O)C2)cc1 101450679 BKBUFVXDVCDGQC-PIIWDFAUSA-N 456.517 6.404 0 40 JKAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 102736446 LSOWSSNQULASJV-DNVJHFABSA-N 499.350 5.062 0 40 JKAB CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102738017 GXPWKMBLSASAPE-KWXIBIRDSA-N 486.568 5.234 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccccc3C(C)(C)C)c3ccccc3C2=O)cc1 103004527 BRPPWHJSZMKAHK-NKFKGCMQSA-N 468.553 5.801 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)c3)nn12 107681157 YNTRSNACQIUOKZ-UHFFFAOYSA-N 498.637 5.517 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2ccc(Cl)cc2Cl)cc1OC 108259547 VDOHRXBPEVWNFY-UHFFFAOYSA-N 466.102 5.258 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccc(F)cc1 111453863 YUCLCDJPUUUUOU-DEDYPNTBSA-N 465.864 5.442 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1c1cccc(Cl)c1 113835450 VKGBUQQDOUOPKW-MFKUBSTISA-N 471.965 7.313 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3C[C@@H]3O[C@@]4(CC[C@@H](C)CO4)[C@H](C)[C@@H]32)C1 118912454 CVKZWRTYHCDWTE-MHMFXDFFSA-N 472.666 5.544 0 40 JKAB CC[C@@]12C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1C(C)=C(CC[C@@H](C)CNC(C)=O)O2 118915927 XDYAORUBBXVCPQ-SIGQIRPPSA-N 483.737 6.542 0 40 JKAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)c1 138616878 XWSILFXHOJBICC-UHFFFAOYSA-N 495.801 5.318 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1cccc(C)c1 167678252 VLBMQHYMGGQJGB-UHFFFAOYSA-N 458.612 6.195 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C(=O)N1Cc1ccccc1Cl 214101888 VTDOVXBOLSAZNB-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C(=O)N1Cc1ccc(F)cc1 214200394 LZOAFZIDHROGIO-WGOQTCKBSA-N 469.537 6.794 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)c2)cc1 216254018 XCOKKKRCHPPENI-GXDHUFHOSA-N 452.381 7.174 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222549903 ZNHQPECMFGZEDS-MHZLTWQESA-N 460.593 5.089 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 222630058 OMDFTHZGLAETPB-MRXNPFEDSA-N 467.462 5.559 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1Cl 222641691 LXCKLIJTMQAFIF-QHCPKHFHSA-N 499.836 5.031 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C)C(=O)NCc2ccc(Cl)cc2Cl)cc1 222992896 ADKKGLDJPKMQQJ-LJQANCHMSA-N 499.438 5.668 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223191634 LXIANYXHPSNMQD-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223215976 TXBCISOFHBUROD-HHHXNRCGSA-N 495.038 5.968 0 40 JKAB O=C(NCCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223366228 JOBLATMSIVIGFK-PMERELPUSA-N 478.592 5.194 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 223579891 DLJNOGIDCMKNNS-OAQYLSRUSA-N 483.867 6.302 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 223696869 JBHLZUSAQZIXQF-LXFBAYGMSA-N 474.620 5.540 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223767593 YVIWPKXVTOACOI-CQSZACIVSA-N 473.853 5.433 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 223774650 CTSOBQKXTPMHPW-DNQXCXABSA-N 494.041 6.665 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223978742 WBBQKTNFMASUED-SFHVURJKSA-N 493.500 6.011 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 224319883 AVSFDAMUNQRRFS-XMMPIXPASA-N 497.010 5.413 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224356208 XSIUZLKORLCAOC-SANMLTNESA-N 477.048 5.746 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)cc1 224442530 RLTFEDFHOKRGKX-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccccc1Cl 224475803 STJUGZMKYTVBDA-UHFFFAOYSA-N 469.965 5.307 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccccc3C(C)(C)C)c2)cc1 224512896 LFHIQDAMBDXTJG-UHFFFAOYSA-N 475.585 6.391 0 40 JKAB CCOc1ccc(C(=O)Nc2c(CC)cccc2CC)cc1COc1ccc(Cl)c(C)c1 224548606 RYCYKCLCYKJKNV-UHFFFAOYSA-N 451.994 7.003 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1 224667117 KSCWDYFYVLBOQP-SVBPBHIXSA-N 468.626 6.315 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cc(C)c(Cl)c(C)c1)[C@@H](C)C(=O)NC1CCCCC1 224696183 AUCXVKZZAPJJBN-NRFANRHFSA-N 471.041 5.510 0 40 JKAB COc1ccc(-c2cnc(CCC(=O)Nc3ccc(OCc4ccccc4)cc3)o2)c(OC)c1 224869029 SIMIDJQBJVFGFP-UHFFFAOYSA-N 458.514 5.509 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)S(C)(=O)=O)c1 224872109 GSHZLYMFWKLSHE-UHFFFAOYSA-N 478.492 5.112 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)ccc1F 224908202 LQCHWFNDPBSFNV-BJKOFHAPSA-N 472.545 5.195 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 224937461 DBSUSPPRFTZYSB-HNNXBMFYSA-N 471.812 5.278 0 40 JKAB COc1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)cc1 224940324 OTDSOOLYEWCDLP-UHFFFAOYSA-N 463.331 5.710 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 224982180 MGYIOLITNNCKLS-MHZLTWQESA-N 490.619 5.493 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 225024767 UDXKAKDMOPREJX-AREMUKBSSA-N 466.622 5.111 0 40 JKAB Cc1ccc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1 225051601 LEROVBOEDSIFPF-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225084014 PRTCKSAMNQTWLF-FGZHOGPDSA-N 485.628 5.221 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccs2)cc1Cl 225120577 BKCLXNKELOUWCC-VQTJNVASSA-N 457.024 5.568 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(OC)cc1 225190383 OYMBZAITCHRTBE-RUZDIDTESA-N 486.653 5.324 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1C 225275354 ZVTPGMIJZROOQJ-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225284266 UONRGDSYPXZGPC-GJZGRUSLSA-N 487.880 6.071 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225488446 UYTHJCFAFSPZGC-HTAPYJJXSA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 225494849 HLYIBVXJPWSBLR-CVDCTZTESA-N 461.071 5.604 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n(-c2ccccc2)c1C 225518503 OEESQQLBBCPHNK-WUFINQPMSA-N 495.652 5.409 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 225556084 IPCMQQWZJUTXCX-MRXNPFEDSA-N 453.435 5.169 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 225565922 SGYNPVPSLNGLEV-SANMLTNESA-N 497.466 6.092 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225573204 DFAXOTPWORKQOK-ATIYNZHBSA-N 450.667 5.947 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 225685023 CONJSIDWNDRZJB-JPYJTQIMSA-N 479.448 5.711 0 40 JKAB Cc1cccc(CN(C(=O)CCSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225761613 XKGBXDGJLXNGFH-NDEPHWFRSA-N 488.697 5.890 0 40 JKAB CC(C)Oc1ccc(NC(=O)C2(C)COC(c3ccc(Br)cc3)OC2)c2ccccc12 225918895 DJTKRSCHPYTXOF-UHFFFAOYSA-N 484.390 6.080 0 40 JKAB FC(F)(F)c1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225972517 QTAMLJJBCFMINJ-UHFFFAOYSA-N 477.600 5.674 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@H](c4cncc(Oc5ccccc5)n4)C3)CCOCC2)c1 257241945 IAHUODGIAZONJD-QHCPKHFHSA-N 471.601 5.340 0 40 JKAB CN1CCN(CC(=O)N(c2ccccc2)c2ccccc2)C[C@H](Cc2cccc3cccnc23)C1 257287288 PPHUOBPKQMZNMC-XMMPIXPASA-N 464.613 5.006 0 40 JKAB O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)CCC2CCCC2)C1)N1CCCCC1 257292022 QJQHFJQONILWET-HHHXNRCGSA-N 475.073 5.701 0 40 JKAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CC[C@@H](Nc2ccccc2)[C@@H](Cc2ccccc2)C1 257315714 VCMYVCTVNMOQBI-XUZZJYLKSA-N 490.003 5.210 0 40 JKAB CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 257490153 NBSBUIQBEPROBM-LTGKBQHQSA-N 456.711 7.544 0 40 JKAB endogenous,in-man CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccc(Sc4ccc(Cl)cc4)cc3)N21 260778579 RPIHVOSPAHMHHA-YSZBQJHXSA-N 452.048 6.866 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2C)c1 408546796 VYOGAWBHDIYPHO-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408558716 SGJZCRUPWBAHAV-UHFFFAOYSA-N 495.384 5.210 0 40 JKAB CCc1s/c(=N\C(=O)c2ccccc2I)n(CC)c1-c1ccc(F)cc1 408561175 GZFKXWGMGJRDMV-ATJXCDBQSA-N 480.346 5.284 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)cc1 408574653 JSHIWEXNKKGHLQ-XIEYBQDHSA-N 467.952 6.759 0 40 JKAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)C(=O)NC1CCCCC1 408586852 CESJSSNBIHFVKR-CQSZACIVSA-N 471.406 5.010 0 40 JKAB CCOc1c(Br)cc(Br)cc1/C=C(\Sc1nc2ccccc2o1)C(=O)O 408631644 ADRPCWSTESYIDO-NVNXTCNLSA-N 499.180 5.969 0 40 JKAB COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc(Cl)c1OC(C)C 408634845 VNZXUTZZAYOCQN-YVLHZVERSA-N 481.357 6.057 0 40 JKAB CC[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)C(=O)c1ccccc1 408638852 UAZKRRQBTCIIOI-WNCULLNHSA-N 493.559 6.190 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)N[C@@H](C)c1ccccc1 408667355 QKXQNPAOKWHESX-GFMPLVLUSA-N 465.590 5.338 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)Nc4ccc5c(c4)oc4ccccc45)CC3=O)cc2)cc1C 408680759 GJSKOGILCILNIT-OAQYLSRUSA-N 490.559 6.987 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408695799 ZORLDDDIYUBRKB-JOCHJYFZSA-N 492.519 5.611 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2ccc(Cl)cc2)cc1 408699227 SHXJWBGIZSTFSV-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1sc(NC(=O)[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(C)C)nc1-c1ccccc1 408737056 LIYQNGPZHYYPNL-VWLOTQADSA-N 483.637 6.030 0 40 JKAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1 408749862 JRAYLJHGUIVLQP-HOTGVXAUSA-N 477.438 6.575 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cc(Br)c(Br)o3)C2=O)cc1 408950424 DYFPEAPBHCGZNG-QPEQYQDCSA-N 457.143 5.350 0 40 JKAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 408984769 MQZWMFXABXZGJM-PMACEKPBSA-N 476.598 6.561 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 409007954 SVGGHFMRLRGTIM-JLPGSUDCSA-N 479.985 6.207 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 409028694 QIEAOHUJIABVHP-UHFFFAOYSA-N 487.767 5.620 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N1Cc1ccccc1F 409064624 IEWBEAUCDGKIPU-CIAFOILYSA-N 471.315 5.804 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2Cl)cc1 409100811 WXCWAJRYJONBAM-UHFFFAOYSA-N 483.424 6.204 0 40 JKAB COC(=O)c1cccc(-c2ccc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)o2)c1C 409137646 XOMHQZVAVKUIJS-XQNSMLJCSA-N 461.539 5.711 0 40 JKAB O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)Nc1cc(Cl)cc(Cl)c1 409154406 AGZHWSNRRNZUFM-UHFFFAOYSA-N 464.374 5.609 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccc(Cl)cc3Cl)n2C)cc1C 409195910 SHQOYYJEZISRCH-FVDSYPCUSA-N 467.421 7.085 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(C)c(C)c2)nc1-c1ccc(OCC)cc1 409203104 WIUDSPQUUYKVJY-UHFFFAOYSA-N 450.604 6.380 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCc1cccc2ccccc12 409207461 XMDROXVGWZWRFM-UHFFFAOYSA-N 486.826 8.390 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)C2CCCCC2)c(C)c1 409367438 YZSOMSXNHFLYQB-UHFFFAOYSA-N 493.467 5.336 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc3ccccc23)c(Cl)c1)c1ccccc1 409379783 ZVASRRJYTWUFDT-GOSISDBHSA-N 495.000 5.550 0 40 JKAB CO[C@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCCn3cc(C)cn3)c2)CC1 585273498 RXFBDXKHHHQHHA-MUUNZHRXSA-N 481.612 5.250 0 40 JKAB O[C@H]1CCN(Cc2cc3ccccc3s2)CCCCCc2cc(Cl)ccc2OC[C@H]1O 1615162524 YMHSHNQXMRJCQY-XZOQPEGZSA-N 460.039 5.274 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(C)c4)cc3s2)cc1 705402 ARBHGKOQMBZTNB-UHFFFAOYSA-N 475.595 5.790 0 40 JKAB CN(C(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)c1ccc(OC(F)(F)F)cc1 720867 UAPCEHSNAJZPJF-UHFFFAOYSA-N 480.368 5.590 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1-c1ccccc1 906793 KZJMYDVLWLONKJ-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB Cc1nnc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n1CCc1ccccc1 923701 WFNPGACGDPABTJ-UHFFFAOYSA-N 458.587 5.139 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(C)cc1 1331963 YSBQZGKATVDXOJ-SANMLTNESA-N 484.531 5.350 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c(C)c1 1333746 NYGMHIPOSCEPQP-XMMPIXPASA-N 452.645 5.802 0 40 JKAB O=C(CSc1ncnc2c(-c3cccs3)nsc12)Nc1cccc(C(F)(F)F)c1 1358730 VCMBUILHEJZTDL-UHFFFAOYSA-N 452.508 5.564 0 40 JKAB Cc1cccc(Sc2cccc3c2C(C)(O)c2c(Sc4cccc(C)c4)cccc2C3(C)O)c1 1579120 UHWJBGGHGWLJNR-UHFFFAOYSA-N 484.686 7.431 0 40 JKAB O=C1OC(c2ccccc2)(c2ccccc2)CC12CC(c1ccccc1)(c1ccccc1)OC2=O 1591092 IWTGYAYNIIINEW-UHFFFAOYSA-N 460.529 5.754 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)c1ccc(Br)cc1 1775208 HGNFEUUHTSSZJZ-UHFFFAOYSA-N 471.690 6.220 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)sc(C)c1CC 2082913 WWHODBDRQMXHKA-UHFFFAOYSA-N 474.582 6.272 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](C(=O)O)c4ccccc4)c(C)c3cc2c1-c1ccccc1 2114197 FDPKNDPIJLVNRD-MHZLTWQESA-N 481.504 5.308 0 40 JKAB biogenic O=C(COc1ccc(Br)cc1Cl)Nc1ccccc1C(=O)NC1CCCCC1 2136930 TZGQWTBEWGUZCY-UHFFFAOYSA-N 465.775 5.183 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccc(Cl)cc2)cc1 2203267 CQCKRFJSBWLCAO-UHFFFAOYSA-N 493.032 6.156 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 2305567 KTRWBKJKBUZJGT-UHFFFAOYSA-N 476.623 5.582 0 40 JKAB Cc1ccccc1C(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2c1C 2317792 JCVSMVYCGJMHQE-UHFFFAOYSA-N 495.478 6.925 0 40 JKAB biogenic Cc1cc(C)c(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(Cl)cc2)c(C)c1 2334840 BOSLDEYBJJFGKU-UHFFFAOYSA-N 483.062 6.229 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 2445802 BNROOGHSLNELSZ-UHFFFAOYSA-N 473.385 5.932 0 40 JKAB CCOc1ccccc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 2714892 LODNIJRQGUUCTG-UHFFFAOYSA-N 454.961 7.192 0 40 JKAB CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)NCc2ccccc2)cc1 2717587 NOGMSZFGDIVDDR-VWLOTQADSA-N 476.642 5.319 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCCCCCCCCC3)cc1C 2766419 NABCXKLNKKJTCN-UHFFFAOYSA-N 457.614 7.111 0 40 JKAB Cc1ccc(Cn2nc(C)c(NC(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)c2C)cc1 2768244 OTORQPUDSPTCFR-UHFFFAOYSA-N 486.526 5.756 0 40 JKAB Cn1c(SCc2ccccc2)nnc1-c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O 3052101 VCAXACIULIQCJU-UHFFFAOYSA-N 457.386 5.291 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 3247682 NZPMBANSHPBNET-UHFFFAOYSA-N 486.380 5.432 0 40 JKAB O=C(CSc1nnnn1-c1ccccc1)Nc1ccccc1Sc1ccc(Cl)cc1 3250180 GYKDLZXWVGBCHN-UHFFFAOYSA-N 453.980 5.198 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(C)c1 3292096 XMVSWKUCYSIXMV-UHFFFAOYSA-N 468.582 6.228 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N(Cc3ccccc3)C(C)(C)C)nc3ccccc3c2=O)cc1 3296000 HJIGCRGPUPHEMJ-UHFFFAOYSA-N 471.626 5.614 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nc4sc(C)c(C)c4c(=O)n3C3CCCC3)[nH]c(=O)c2c1C 3443268 IRCKONQGNJEGHT-AWEZNQCLSA-N 486.688 5.958 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)c1ccc(Cl)cc1Cl 6348641 UULJGIDZEFRINU-JOCHJYFZSA-N 490.412 5.557 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccncc1 8439180 DCHBGTNSRCLWPV-LPYMAVHISA-N 466.946 5.559 0 40 JKAB Cc1ccc(S[C@@H](c2ccccc2)[C@H](Cn2cncn2)C(=O)c2ccc(Br)cc2)cc1 8439732 FRYQDDYCEDXJMK-NOZRDPDXSA-N 492.442 6.382 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(F)cc3)cs2)cc1OC 8687027 OGUYZLAMJLLZQK-FQEVSTJZSA-N 465.575 6.384 0 40 JKAB CC(C)=C[C@H]1[C@H](C(=O)N(Cc2ccco2)[C@H](C(=O)Nc2c(C)cccc2C)c2ccccc2)C1(C)C 8712216 CJMSQKBBXOLEDE-REUBFRLUSA-N 484.640 6.843 0 40 JKAB COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Oc4ccccc4)c(Cl)c3)cc2C1=O 8722000 CCJMOUFAZDAGOS-UHFFFAOYSA-N 464.905 5.017 0 40 JKAB CCCCc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCC(=O)c2ccc(CC)cc2)cc1 8722584 QAUSDQBNGMHRCZ-HHHXNRCGSA-N 471.597 5.359 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccc(C)cc3C)C2)nc2ccccc21 8752700 ZESPCHGMVOMEFP-NRFANRHFSA-N 455.558 5.261 0 40 JKAB O=C(c1ccccc1)c1ccc2c3c(cccc13)C(=O)N(c1ccc3c4c(cccc14)CC3)C2=O 8765765 QWYMUQLAQDMNPO-UHFFFAOYSA-N 453.497 6.123 0 40 JKAB Fc1ccc(CSc2nnc3c4c5c(sc4nc(-c4ccccc4Cl)n23)CCCC5)cc1 8768608 DBYJEPLUUFKHRD-UHFFFAOYSA-N 481.021 6.970 0 40 JKAB COc1cc(/C=C/c2ccc3cccc(O)c3n2)ccc1OCC(=O)Nc1ccccc1Cl 8825643 GNXBLUCRPIBUOH-FMIVXFBMSA-N 460.917 5.790 0 40 JKAB COc1ccc(-c2csc3nc(C)nc(NS(=O)(=O)c4ccc(Cl)cc4)c23)cc1OC 8826130 UXZCVFJRYWYVQV-UHFFFAOYSA-N 475.979 5.138 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)cc3n2)cc1 8831189 OYMCQHDSXJJUDV-UHFFFAOYSA-N 463.994 5.380 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)c1 8846220 QNMBJVRSAZADBK-FQEVSTJZSA-N 481.733 5.662 0 40 JKAB c1ccc(SCc2nc(NCCc3nnc4ccccn34)c3c4c(sc3n2)CCC4)cc1 8848525 HGZWXZOPFBNZBL-UHFFFAOYSA-N 458.616 5.170 0 40 JKAB CC(C)CCC[C@H](C)NC(=O)c1c(N)n(Cc2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 8871071 LDYUPFQVUAMVCB-KRWDZBQOSA-N 497.565 6.178 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)c(C)c1 8899926 KAWIKCGAWXCIKA-UHFFFAOYSA-N 487.353 7.386 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Br)cc2)o1 8920604 VUSRULNCCATWDA-UHFFFAOYSA-N 475.367 7.238 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4ccc(Br)cc4)cc3)o2)cc1 9062230 GYTMRNIVZXGQIN-UHFFFAOYSA-N 493.317 5.012 0 40 JKAB CC(C)[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)C(=O)NC(N)=O 9193496 LZWXUHQOMVNMBL-INIZCTEOSA-N 470.426 5.069 0 40 JKAB Cc1sc2ncn(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(=O)c2c1-c1ccccc1 9217280 MTPAZSWVLYGRKW-UHFFFAOYSA-N 477.895 5.744 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1ccc2c(c1)OCO2 9222096 COCAJPRDUAORHJ-HNNXBMFYSA-N 485.009 5.412 0 40 JKAB Cc1nc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2CC(C)C)sc1C 9225178 DNCDHGRYKSDTHH-UHFFFAOYSA-N 470.451 5.712 0 40 JKAB Cc1c(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)c2ccccc2n1Cc1ccccc1 9233414 UQLBRPMEVIFJMF-AFUMVMLFSA-N 490.987 7.027 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1Cc1ccccc1F 9263305 BMDMXNXRUQJTDC-YDZHTSKRSA-N 459.908 5.575 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccc(C)cc2)cc1 9307510 BPRNMKJJVMNKTF-UHFFFAOYSA-N 451.979 6.109 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)c4cccs4)nn32)cc1 9346299 HPFPLCIUCCYQGK-MOPGFXCFSA-N 465.966 5.400 0 40 JKAB O=[P@@](CC[P@](=O)(Oc1ccccc1)c1ccccc1)(Oc1ccccc1)c1ccccc1 9348193 KVFUGZVJMQVLTI-ACHIHNKUSA-N 462.422 6.352 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccccc1F 9441317 BPNWFEGWQOALPR-QFIPXVFZSA-N 476.577 5.038 0 40 JKAB CCc1sc(-c2nnc(CN(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)o2)cc1C 9442733 WUUFPWAJLGTOFP-UHFFFAOYSA-N 472.920 5.412 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)c1C 9478190 ZLBOGUJFTCODCR-CQSZACIVSA-N 455.605 5.004 0 40 JKAB CCCCn1c(SCc2csc(N(C(C)=O)c3ccccc3)n2)nnc1-c1ccc(OC)cc1 9478368 ZLDZAOUQLXBMIG-UHFFFAOYSA-N 493.658 6.187 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2OC)cc1 9511943 RRIJEGNSDWWLDK-UHFFFAOYSA-N 494.491 5.166 0 40 JKAB COc1ccc(NC(=O)[C@H](NCc2ccc(C(=O)N3CCCCC3)cc2)c2ccccc2)cc1Cl 9582866 DDNINIORSOAUDH-AREMUKBSSA-N 492.019 5.444 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 9599176 QLOAHOOLXSYJEK-UHFFFAOYSA-N 478.420 6.756 0 40 JKAB Cc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3F)cc(=O)oc2c1 9663627 JUIPCGUKKYHNAM-UHFFFAOYSA-N 462.477 5.371 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1N=C(c2cccs2)C[C@H]1c1cccs1 9798486 OREFPJSAKARBGE-INIZCTEOSA-N 470.576 5.469 0 40 JKAB CCN(CCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12)c1cccc(C)c1 9831143 SKKFAFQKXHUJBA-UHFFFAOYSA-N 496.615 5.599 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1N1CCOCC1 9907790 OBTGTVKOLCGTMK-UHFFFAOYSA-N 489.355 5.519 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3cccnc3)n2Cc2ccco2)nc2scc(-c3ccccc3)c12 9960406 QLTRJABJJXMRHB-UHFFFAOYSA-N 498.593 5.239 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4ccc(-c5ccccc5)cc4)ccc3o2)cc(OC)c1OC 10120183 XJFBJOSLDQCUQU-UHFFFAOYSA-N 480.520 6.440 0 40 JKAB CC(C)(C)c1ccc([C@@H]2c3c(-c4ccc(Cl)cc4Cl)nnc(O)c3Nc3nnnn32)cc1 10298230 FMCUXJOYGQCGFR-LJQANCHMSA-N 468.348 5.135 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 10434301 BPUBZWRMBQYLDP-UHFFFAOYSA-N 454.567 5.169 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 11617171 FREDZNUFLWDEBD-NDEPHWFRSA-N 490.994 7.315 0 40 JKAB O=C1Nc2ccc(Br)cc2[C@]12Oc1ccc(Cl)cc1[C@H]1CC(c3ccccc3)=NN12 11990383 CNZXEXKWDVNICG-OFNKIYASSA-N 480.749 5.451 0 40 JKAB O=C(c1cccc(Cl)c1)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1Cl)OCO3 12494001 SSPGAHNORIAHOB-UHFFFAOYSA-N 455.297 5.706 0 40 JKAB CCOc1ccc(N2C[C@@H](C(=O)N(Cc3ccccc3)c3nc4ccc(F)cc4s3)CC2=O)cc1 12549339 YEUQJGZADPHDKA-IBGZPJMESA-N 489.572 5.420 0 40 JKAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@@H](c2cccc(Oc3ccccc3)c2)N1 12559599 KTAJUDJDXLXRDB-HHHXNRCGSA-N 475.573 7.011 0 40 JKAB Cc1cc(C)c2sc(N(Cc3ccccc3)C(=O)CC(c3ccccc3)c3ccccc3)nc2c1 12633529 IUMIIHJEFDNJEC-UHFFFAOYSA-N 476.645 7.669 0 40 JKAB CCN1C/C(=C\c2cccc(NC(=O)c3ccc(C)cc3)c2)c2nc3ccccc3c(C(=O)O)c2C1 12643243 WMKUORDFOAKEJF-PXLXIMEGSA-N 477.564 5.870 0 40 JKAB O=C(Nc1ccccc1Cl)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12710955 KZEFYKDVUVUNJT-UHFFFAOYSA-N 479.895 5.284 0 40 JKAB CCCCn1nc(C)c(C(=O)N(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)c1Cl 12780452 MZFUWOZAISNEGV-GOSISDBHSA-N 452.986 5.731 0 40 JKAB CCOCCCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)nc2cc(Cl)ccc2c1=O 12871817 GYUFHSITEQSTPP-OAHLLOKOSA-N 494.444 5.558 0 40 JKAB COc1ccc2c(=O)c(Oc3ccc(C(=O)NCCc4c[nH]c5ccc(OC)cc45)cc3)c(C)oc2c1 12902261 GXFKRLGOQCSFDU-UHFFFAOYSA-N 498.535 5.365 0 40 JKAB biogenic CCCCCn1nc(C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)c2ccccc2c1=O 12908583 VESRZPVOGJCAKC-UHFFFAOYSA-N 468.529 5.165 0 40 JKAB CCCOc1ccc(NC(=O)NCC(=O)Nc2ccc(C)c(Br)c2)cc1OCCC 12930299 BEDHROFZIGDYHJ-UHFFFAOYSA-N 478.387 5.095 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)c1ccco1)c1ccc(C2CCCCC2)cc1 13025639 NJDGLTSBTZEPQW-AREMUKBSSA-N 476.642 6.836 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)ccc1OCC(C)C 13041890 ZKLQFTICXXGRLV-OQLLNIDSSA-N 460.578 5.367 0 40 JKAB O=C(CCCOC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2)c1ccc(F)cc1 13133877 PZSAQKGHVNOJSI-ZBJSNUHESA-N 465.524 6.681 0 40 JKAB CCOc1ccc2nc(NC(=O)/C=C/c3c(C)nn(-c4ccc(F)cc4)c3Cl)sc2c1 13137986 UXKGYXOFTIEYEK-PKNBQFBNSA-N 456.930 5.634 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)=O)n2C2CCCCC2)cc1OC 13141080 WFDTTYCMZZSNLC-UHFFFAOYSA-N 494.617 5.401 0 40 JKAB O=C(Cc1cccs1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 13150017 BJZRAZSJNTYIGG-AWEZNQCLSA-N 453.416 5.933 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)C[C@@H](C)CC5)c1 13499684 QLUBUKNUYUULJK-ZDUSSCGKSA-N 451.621 5.120 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500267 IIHWFYYTBHQGRF-HSZRJFAPSA-N 478.666 5.347 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)nc(N3N=C(c4ccc(C)cc4)C[C@]3(O)C(F)(F)F)n2)c1 13643090 UCIZKSFSFVJEIL-NRFANRHFSA-N 496.411 5.345 0 40 JKAB O=c1[nH]c(CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc2scc(-c3ccccc3)c12 14129089 BUBSQVOIBIHCNK-HXUWFJFHSA-N 459.571 5.150 0 40 JKAB O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2cccc3ccccc23)C1=O 14132452 XDIWYVQYDYJECJ-RGVLZGJSSA-N 498.354 5.302 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1 14154507 OEIONQPNCXGWQJ-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1cccc2c(Br)cccc12 14270348 BYEXNJYIZABMRU-UHFFFAOYSA-N 470.175 5.742 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4cccc5ccccc45)c3)nc2c1 14272229 XHXXDCIIURLLLM-UHFFFAOYSA-N 470.956 7.442 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cccc(Cl)c2N2CCCCC2)c1Cl 14278910 JNRVWPZINOBIMR-UHFFFAOYSA-N 476.231 6.925 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1 14400278 DWUOHHAIDSZKQH-HNNXBMFYSA-N 479.385 5.509 0 40 JKAB Clc1ccc(CSc2nnc3cc(-c4ccccc4)c(-c4ccccc4)cc3n2)cc1Cl 16492845 QWHCZKKVCBLZON-UHFFFAOYSA-N 474.416 7.958 0 40 JKAB CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccc(F)cc1 16688516 MKLPLMGIUIXOQG-UHFFFAOYSA-N 452.957 6.270 0 40 JKAB C[C@@H]1C[C@H](Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)CC(C)(C)C1 16712867 PRFWHRZPBRARGU-NQIIRXRSSA-N 478.562 7.733 0 40 JKAB COC(=O)c1c(NC(=O)c2nn(-c3ccccc3)c3c2CCc2occc2-3)sc2c1CCCC2 16778517 APVXHQPIWZVQEQ-UHFFFAOYSA-N 473.554 5.210 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2ccccc2)cc1 16788708 WSSJDWQGRBIEMC-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CN(c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 19937864 PBZBBPLLUWEWRG-UHFFFAOYSA-N 498.910 5.201 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1 19938032 OPWMUWVPJCSHPU-UHFFFAOYSA-N 492.519 5.247 0 40 JKAB COc1cc(NC(=O)c2cccc3c(Br)cccc23)ccc1-c1ccc(CO)o1 20139098 CJVFYBBJHQWUCJ-UHFFFAOYSA-N 452.304 5.616 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCN(C)C4)cc1 20332204 GDVNNOSQKFWEJM-UHFFFAOYSA-N 484.046 5.389 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc4ccccc34)sc2c1 20411598 CQSBSLUHJPPVGH-UHFFFAOYSA-N 463.584 5.533 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1nc2c(s1)Cc1c(Br)ccc(OC)c1-2 20439917 DYGFWBJTJWWORI-UHFFFAOYSA-N 465.756 5.400 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1 20456642 RINRENDAUZFBEA-MHZLTWQESA-N 492.641 5.088 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2cc(Cl)ccc2C)cc1 20487346 KDJPDCQRLFITGE-SFHVURJKSA-N 474.985 5.169 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1OCC 20491317 SQKSLNPPFTTZRU-HXUWFJFHSA-N 465.615 6.146 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2Cl)CC1 21124339 VJNXGZHRNHTXRB-UHFFFAOYSA-N 468.812 5.594 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 22308165 OVNSYYZKRGSEFU-SFHVURJKSA-N 491.440 5.683 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc(I)cc2)cc1 23011006 NUVPUNHFOIMMBG-UHFFFAOYSA-N 457.271 5.188 0 40 JKAB O=C(Cn1cnc2c(-c3ccc(Cl)cc3)csc2c1=O)Nc1ccccc1C(F)(F)F 23126777 LNKTTYHPPGGGOI-UHFFFAOYSA-N 463.868 5.436 0 40 JKAB COc1cc(C(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)ccc1OCc1ccccn1 24745637 UUSHKGGEFIQNLK-UHFFFAOYSA-N 459.571 5.970 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc(C)cc2)cc1 27020076 KTGLPNWGYCUODU-DQSJHHFOSA-N 491.682 5.836 0 40 JKAB CCOc1ccc(Nc2nc(N)nc(CSc3cc(C)nc4c(-c5ccccc5)c(C)nn34)n2)cc1 30874147 FWRPZXFQKAZLRH-UHFFFAOYSA-N 498.616 5.215 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(OCc5ccccc5)c4)c3)nc2c1 32109333 VRINSCMWZZFUIA-UHFFFAOYSA-N 468.940 7.288 0 40 JKAB CCc1ccc([C@H](c2c[nH]c3ccccc23)N(C)C(=O)COc2ccc(C(C)(C)C)cc2)cc1 32622416 SGNCGCCKRKRVBX-GDLZYMKVSA-N 454.614 6.655 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1cccc2cccnc12 32815398 SWCCWOVPPUEGPX-RUZDIDTESA-N 472.548 5.831 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(F)c4)cc3s2)c1 33000817 SVCJKEDTKQLNRH-UHFFFAOYSA-N 465.575 6.035 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc(-c4nc5cc(C(C)C)ccc5o4)cc3)o2)cc1C 34688621 ACKGQPNEOZWTFQ-UHFFFAOYSA-N 450.538 7.747 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(I)cc3C)o2)cc1C 34746000 RPAMZOKAQUBZLC-UHFFFAOYSA-N 490.366 5.603 0 40 JKAB COc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)SC2=S)c(OC)c1 35039509 NYPOSOZPOPKQGC-YDZHTSKRSA-N 498.025 6.342 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)NCc3ccc(Cl)cc3Cl)cc1)=NCC2 35227448 YCMLCUUNNKXUBN-UHFFFAOYSA-N 498.410 5.920 0 40 JKAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1 35374884 GIACSLWNGWQAMM-UHFFFAOYSA-N 486.204 5.004 0 40 JKAB Cc1cccc2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(Nc3ccc4c(c3)OCO4)n12 35615949 YWUUDLNDILQOAH-UHFFFAOYSA-N 471.601 7.083 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 38834407 GXYOFKXPNDJCMT-GOSISDBHSA-N 455.385 6.636 0 40 JKAB C[C@H](NC(=O)c1ccccc1Cl)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 39700179 SOBMBKFKPQQWLD-GAJHUEQPSA-N 458.002 5.222 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2C)c1 44947947 PXKUSSZQNJAWEH-GDLZYMKVSA-N 498.648 6.240 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=O)c3ccccc3Br)cccc2c1Cl 57315749 SKJCZJNRBPLUPB-UHFFFAOYSA-N 465.800 6.098 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3)CC2)cc1 57317181 DAPHIAMBASTVAG-UBKPWBPPSA-N 483.612 5.433 0 40 JKAB CCCCOc1ccc([C@@](C)(O)[C@H](CN2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1 58480189 LYPBMNMXFVRGJH-LOYHVIPDSA-N 476.636 5.818 0 40 JKAB O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1 58737438 FZZNXEWAWRTFNL-UHFFFAOYSA-N 468.479 5.257 0 40 JKAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)[C@H](C)Oc3cccc(C(C)C)c3)n2)cc1 59299858 XUQSJBOXFAJNDV-SJORKVTESA-N 451.592 5.537 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 59559210 OFDKOSAOSBPLEI-CXUHLZMHSA-N 474.048 6.438 0 40 JKAB CSc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc(C)cc2)cc1 64558319 PQOHAZNSJFLUHW-HSZRJFAPSA-N 479.623 5.352 0 40 JKAB O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)Nc1cc(C(F)(F)F)ccc1Cl 67208427 GYXJUJUCZSDHRF-UHFFFAOYSA-N 497.864 5.022 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)cc1Cl 67209035 FJHFEUDKYRQLAJ-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CC[C@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCN1C(=O)OCc1ccccc1 72215222 STBLLXQWUSPYDG-SIKLNZKXSA-N 453.583 6.095 0 40 JKAB CC(C)C[C@H](NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1nc2ccccc2[nH]1 89821028 KSHAXHMTHWVVTN-PKOBYXMFSA-N 476.524 5.288 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1c(F)cccc1Cl 95945327 VNUCNNYAUTZUSC-JOCHJYFZSA-N 494.353 6.339 0 40 JKAB CCOc1cccc([C@H]2CC(c3c(C)nc4ccccc4c3-c3ccc(C)cc3)=NN2C(=O)COC)c1 95945894 IGNOIIRXPMEFNP-MUUNZHRXSA-N 493.607 6.241 0 40 JKAB CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Oc1nnc(OC)c2ccccc12)c1ccnc2ccc(OC)cc12 96125876 QYAGUVQGBVMPOM-ONJWKIPFSA-N 484.600 5.436 0 40 JKAB CCCCOc1ccc(NC(=O)c2cc3c(=O)n4cc(C)ccc4nc3n2Cc2ccccc2)cc1 96347337 MHOWMLFOWQCHEV-UHFFFAOYSA-N 480.568 5.437 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)NCCCCCCNC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)C1 101004340 KMQNPZJCLSVXMN-TVCBXBRYSA-N 474.734 5.767 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nnc2-c2ccccc2)cc1 101189621 HEZSLXIVURJTFS-UHFFFAOYSA-N 457.584 5.583 0 40 JKAB CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 101216929 QELXDQHSKNAKKE-NXCFDTQHSA-N 490.531 5.064 0 40 JKAB C[C@@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)[C@@H]1C[C@@H]2CC[C@@H]1C2 101988438 JAPSCGSOTQKMDC-LPWJVIDDSA-N 468.932 5.685 0 40 JKAB Brc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccncc2)cc1 102723572 GMGICLIWTLFINN-FPOVZHCZSA-N 485.179 5.849 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)c3ccccc32)cc1 106697538 RFPVEPMLYCIDHI-QFEZKATASA-N 456.542 6.374 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Br)c3)ccc2C)cc1C 107964900 JSWMKPGKFYXYMD-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB CCS[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 110343530 RZVKVTBAQRMTEH-OZPZFEBSSA-N 478.654 6.241 0 40 JKAB in-vitro Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c(C)c1 113964610 WKLNGEYWEPGTPQ-QFIPXVFZSA-N 464.631 5.377 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 222480736 IAYURIFJKMGDEF-RUZDIDTESA-N 481.061 5.349 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 222480790 IAYURIFJKMGDEF-VWLOTQADSA-N 481.061 5.349 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 222537762 HKOQIYZGVCGEMD-QFIPXVFZSA-N 465.421 5.484 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 222822720 FMBLMSIMZJHXSL-CQSZACIVSA-N 455.813 5.521 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222929472 GYHPYCDSRLIFAB-SFHVURJKSA-N 479.448 5.793 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc2c(c1)CCCC2 223010077 KTBAOQJSRFYMBG-GOSISDBHSA-N 478.639 5.030 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 223070279 REKQQXIDEPEXFW-IAGOWNOFSA-N 451.007 5.044 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 223082447 PXOYDLQQLHSQQA-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1C1CCCCC1 223115849 XVNSSZFWOMORPL-XZOQPEGZSA-N 472.441 6.954 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 223133601 MUBGMKYLOHIVKT-SANMLTNESA-N 495.088 5.907 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 223285077 LKPBGACSPPWCNX-GOSISDBHSA-N 459.826 5.292 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1C 223405189 QFQKSFMIWWJTBI-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223572318 IQTFKRMVIKKGML-FQRUVTKNSA-N 497.466 6.091 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223738109 AKICCWSDAYTTKM-YADHBBJMSA-N 490.412 5.574 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 223956688 WOZPANHLUVHIPS-IBGZPJMESA-N 471.022 5.284 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1ncc(Br)cc1Cl 223985370 DHUBCEMIFMJLDH-UHFFFAOYSA-N 459.240 5.949 0 40 JKAB COc1ccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 224076199 VHVBJQRBBDBXLV-MRXNPFEDSA-N 463.405 5.021 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1Cl 224197435 MDHWWNGUTKVRES-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB COc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1OC 224343554 DUDNPTRNUCINOO-KRWDZBQOSA-N 495.447 5.133 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3cccc(C)c3)c2)cc1 224389601 HYZBKYZKKSIEST-UHFFFAOYSA-N 461.558 6.182 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224413760 FHGPWWNBGSSNAQ-ZEQRLZLVSA-N 463.965 6.620 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1 224440437 BIOOQQXQUZYMON-DQEYMECFSA-N 457.578 5.255 0 40 JKAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224474208 ZPYQKUGWHULCOH-GOTSBHOMSA-N 474.973 5.401 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(Cl)cc1 224553537 SADXKIZOVXKIKJ-RUZDIDTESA-N 487.040 5.374 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2SC)cc1COc1ccc(-c2ccccc2)cc1 224559575 IAARBUUBTKAJOX-UHFFFAOYSA-N 469.606 7.306 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 224808296 WUQYMNNYBSIWMB-JOCHJYFZSA-N 479.448 5.569 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)o1 224917547 XCIRMUONRNXVTO-DQEYMECFSA-N 487.556 5.753 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)ccc1Br 224935057 GTYBQUVKTFLYHP-SFTDATJTSA-N 455.425 5.712 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1Cl 224968386 JQBJJIWXVLSCEB-XZOQPEGZSA-N 496.423 5.760 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 224996566 GSWDPBJGKUNBIU-JOCHJYFZSA-N 458.602 5.127 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 225042143 ROLIVNVFMGENOZ-RPWUZVMVSA-N 456.630 5.849 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 225147519 POPGMFLGWOYMKH-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1C 225154743 RLLKLHWRUIOXDW-ZEQRLZLVSA-N 461.635 5.472 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225158828 YRMUZESPKZLSRG-MOPGFXCFSA-N 452.982 5.204 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 225168631 XSGQUIACAZTRCF-LJQANCHMSA-N 475.004 5.341 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)c(C)c1 225254368 GEJLJHJGWVPHKE-KRWDZBQOSA-N 495.845 5.123 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 225303667 DSQXGCHHMBZJJH-ZWKOTPCHSA-N 487.427 5.857 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1C 225340880 SCCLJPZPQYOAKY-NDEPHWFRSA-N 486.656 5.547 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1F 225350213 UADIJBVPPRDFBO-RUZDIDTESA-N 486.653 5.324 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 225510579 UTXIACWABVMSAK-NDEPHWFRSA-N 474.620 5.541 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 225515373 OBUHXUSEAHVHNP-HHHXNRCGSA-N 460.593 5.233 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 225751729 PBLUGYAWMYAPRO-WZONZLPQSA-N 477.070 5.553 0 40 JKAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1cccc(OCc2ccccc2Cl)c1 225777218 PVWQVXANAMLCJD-UHFFFAOYSA-N 484.983 6.144 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1 225939823 RLUYXCJSNHTEJU-NRFANRHFSA-N 485.049 5.068 0 40 JKAB Cc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981415 BRRRBALPEQAGRF-UHFFFAOYSA-N 471.055 5.178 0 40 JKAB CC(C)=CCOc1cc2c(cc1CN1CCc3ccccc3C1)OC(C)(C)[C@H]1CC[C@H](C)O[C@H]21 257241950 IAJDRFRSALFFMP-YRKLHJTHSA-N 461.646 6.617 0 40 JKAB CCCCC(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1 257323506 WKMZWPWIGZPFJV-HHHXNRCGSA-N 471.041 5.567 0 40 JKAB CCc1ccc([C@H]2CN(Cc3ccc(-c4ccccc4OC)cc3)[C@@H]3CCN(C(=O)COC)C[C@H]23)cc1 257330379 XOCSBPBQGNXVKC-IDZRBWSNSA-N 498.667 5.388 0 40 JKAB O=C1CS[C@H](c2ccccc2OCc2ccc(Cl)cc2Cl)N1c1ccc(Cl)cc1 408554232 BZSAVCZHKTUQGW-JOCHJYFZSA-N 464.801 7.004 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3cccc(C)c3)cc2)ccc1OCc1ccccc1 408618289 FWKQTPWEMHAFMJ-UHFFFAOYSA-N 453.538 7.017 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccccc1F)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408632358 DWYPQLVZVLRYLA-BKUYFWCQSA-N 481.936 6.061 0 40 JKAB O=C(O)/C(=C/c1ccc(Sc2ccccc2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 408634570 RUCXGYHAPYRKSM-ATVHPVEESA-N 456.932 6.352 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1 408675358 HTZGJTTUTXTOHK-UHFFFAOYSA-N 470.566 5.295 0 40 JKAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)c1C 408680283 HLQCFYBCFOOBPT-RAWLKHAVSA-N 498.582 5.952 0 40 JKAB Cc1ccc(C(=O)CSc2nc3ccc(NC(=O)[C@@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)cc1 408749810 JBBSFVHYHDAHDO-QDGJQWLKSA-N 478.595 5.041 0 40 JKAB CCCc1sc(NC(=O)c2ccccc2Br)nc1-c1cc(OC)ccc1OC 408834734 LRSXWQARGRWCPB-UHFFFAOYSA-N 461.381 5.795 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(Cl)c1OCc1ccccc1Cl 409019988 LFZSITURMODMJG-MQMKENTISA-N 480.413 6.806 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 409044391 COJWCZPHHFYBCS-ITWZUIQWSA-N 481.595 6.880 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@]2(O)C(F)(F)F)c1 409096903 FFGITMJJOZETCR-XAEMIUIASA-N 454.533 5.409 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2C)c1 409106497 NRFIBUKAXCGJDF-UHFFFAOYSA-N 463.006 5.859 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3\C(=O)N(CC(C)C)c4ccccc43)cc2Cl)cc1 409110595 WYSDLLXKWWMNOR-UUYOSTAYSA-N 466.408 7.424 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409121585 WVWHHQTZJKZNMW-PWLKQHPYSA-N 462.515 7.254 0 40 JKAB CCOc1ccc2ccc(OCC)c(C[C@H]3SC(=O)N(Cc4ccc(F)cc4)C3=O)c2c1 409149507 IMAKBZBVOPUZKR-HSZRJFAPSA-N 453.535 5.583 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc(Br)c4)C3=O)o2)cc1 409154617 GZUMZSODLYLVOD-UDWIEESQSA-N 498.354 5.732 0 40 JKAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OC(c3ccccc3)c3ccccc3)cc2)cc1 409179101 PUGILICAUAPWAK-UHFFFAOYSA-N 456.563 5.915 0 40 JKAB Cc1c(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccccc1F 409188308 GEZGYYBUVFDWJZ-ZVHZXABRSA-N 476.960 7.031 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Br)c2)C1=O 409243111 VPJIWBVHFXCQQL-UDWIEESQSA-N 485.765 5.747 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O)Nc1cccc2ccccc12 409366134 ZLRVNDLYCAAMRY-UCQKPKSFSA-N 472.497 5.914 0 40 JKAB Cc1cc2nc3s/c(=C\c4ccc(OCc5cccc(C(=O)O)c5)c(Cl)c4)c(=O)n3c2cc1C 409394096 VPOJTRNOPFNLLJ-FMCGGJTJSA-N 490.968 5.004 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc2C)cc1C 409407888 ARSFRWYRBSNSSK-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB CCc1ccc(CCc2nc(N3CCC[C@@H]3c3ccc(Br)cc3)ncc2C(=O)O)cc1 585266152 SMCMZVGIIHSBDM-HSZRJFAPSA-N 480.406 5.626 0 40 JKAB CCn1cc(NC(=O)COc2ccc([C@@H]3OC[C@@H](c4ccc(F)cc4)C[C@H]3C(C)C)cc2)c(C)n1 585292611 LNZWGFPEBXCMDZ-ULNCZQIZSA-N 479.596 5.885 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)N[C@@H](c1ccc(OC)c(OC)c1)C(C)C 604404280 AYHMLDFFRWDUQU-XUZZJYLKSA-N 451.567 5.268 0 40 JKAB biogenic O=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1cc(F)cc(F)c1)CC2 643558079 IDZWXTBZIRUQRL-UHFFFAOYSA-N 490.978 5.614 0 40 JKAB CC[C@H](C)[C@@H]1OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)CC(C)=C[C@H](C)[C@H](O)C(C)=C[C@@H]1C 1772591934 VFPHWJWFSBZGGT-MXUYHOCQSA-N 469.666 5.237 0 40 JKAB Cc1cc(N2CCCCC2)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1 1776011360 LEOIJJLGKRTKFQ-UHFFFAOYSA-N 476.987 6.472 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3sc4cc(F)ccc4c3Cl)cc2c1 891953 VTCBADNXSQOPJI-UHFFFAOYSA-N 480.948 6.279 0 40 JKAB COc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)CCCC(=O)O)cc2c1 1305403 AZZLRESVBGGGBD-QFIPXVFZSA-N 465.937 5.138 0 40 JKAB COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1ccc(Oc2ccccc2)cc1 1353713 KTUBPUFQTZPCRJ-UHFFFAOYSA-N 483.499 5.789 0 40 JKAB O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)N1CCCC[C@H]1c1cccnc1 1423807 QSPFBKPJDCLWIU-HNNXBMFYSA-N 491.926 5.892 0 40 JKAB Cc1cccc(NC(=O)[C@@H](C)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)c1C 1791565 QWBCKXYOAWRTRB-MRXNPFEDSA-N 457.357 6.269 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(=O)OC)=NN2c2ccc(Cl)cc2)S1 1834309 YOUKTDKUUXHLKK-JOCHJYFZSA-N 490.006 5.039 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1C 1911798 OBONHAWKGPCTEW-CQSZACIVSA-N 478.397 6.613 0 40 JKAB O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1cccs1 1947975 SNMQESWEAKAMSE-UHFFFAOYSA-N 450.821 6.413 0 40 JKAB biogenic O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1Cl)c1ccc(Br)cc1 1994286 ZOLLMQQARCKROD-UHFFFAOYSA-N 493.582 6.348 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4ccc(I)cc4)ccc3o2)c(C)c1 2056944 XQKVFKKEFNKWFW-UHFFFAOYSA-N 468.294 5.969 0 40 JKAB CCCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCCCC3 2277238 PXWOOHBVQJPAPT-UHFFFAOYSA-N 461.052 6.155 0 40 JKAB CC(C)(C)c1cc(N2CCN(C/C=C/c3ccccc3)CC2)n2ncc(-c3ccccc3)c2n1 2352506 IEGRHXAVZKSWOP-JLHYYAGUSA-N 451.618 5.529 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Br)cc2)n1 2411153 OJJOIBYCSLCIEW-KRWDZBQOSA-N 487.762 5.724 0 40 JKAB CCOc1cc2c(cc1OCC)[C@H](c1ccc(OC)cc1)N(c1ccc(Br)cc1)C(=O)C2 2426518 ARKRRCQPCHGCEZ-SANMLTNESA-N 496.401 5.934 0 40 JKAB CCOc1cc2c3c(c1)-c1c(sn(-c4ccccc4OCC)c1=S)C(C)(C)N3C(=O)C2=O 2432853 VNCOTTSQXXWHPZ-UHFFFAOYSA-N 466.584 5.511 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 2593030 IOBHCJLOYQIIIH-LJLILKBBSA-N 481.445 5.965 0 40 JKAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCCO3)ccc1OCC(C)C 2643446 WLVQUTHCMVAMTN-SANMLTNESA-N 460.530 5.272 0 40 JKAB C[C@@H](CNc1nc2c(-c3cccc(Br)c3)nnn2c2ccccc12)c1ccccc1 2713112 YGXXOBCQKPXBSI-INIZCTEOSA-N 458.363 5.923 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1cccc(Cl)c1 2720653 XWWPOKAKCFZJMK-UHFFFAOYSA-N 460.946 5.251 0 40 JKAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NC(c4ccccc4)c4ccccc4)c3n2)cc1 2770266 OAXMQZMKSBEKKD-UHFFFAOYSA-N 484.506 5.862 0 40 JKAB Clc1cccc(Nc2nc(Nc3cccc(Cl)c3)nc(Nc3cccc(Cl)c3)n2)c1 3024813 SFGFXRVWXGNXMZ-UHFFFAOYSA-N 457.752 7.063 0 40 JKAB O=C(CSc1cccc(C(F)(F)F)c1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 3049187 JWDNYXXDTOKGHG-UHFFFAOYSA-N 463.333 6.867 0 40 JKAB Cc1ccc(C(=O)C[C@H](Nc2ccc(I)cc2)c2ccc(C(C)C)cc2)cc1 3102873 QLDHJYUJNSZKBY-DEOSSOPVSA-N 483.393 7.149 0 40 JKAB O=C(c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1 3224786 QKMMCFQUCKXKMU-UHFFFAOYSA-N 487.401 5.264 0 40 JKAB O=C(COC(=O)c1ccc(Br)o1)Nc1ccccc1Sc1ccc(Cl)cc1 3250210 CJSBJSKASDIPGC-UHFFFAOYSA-N 466.740 5.642 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 3300799 QYRLVFNZGSEDFR-UHFFFAOYSA-N 460.917 5.749 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccccc1-c1ccccc1 3317720 KYSSOXMUIMTTPH-UHFFFAOYSA-N 465.553 6.834 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1F 3865084 BTMZUQIPLOYBMO-QGJYYAAFSA-N 482.617 7.965 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3cccc(Cl)c3)cc2c1 6135141 QHAFPHMYTMYHCD-UHFFFAOYSA-N 463.006 5.538 0 40 JKAB CN1c2ccccc2C(C)(C)[C@]12Cc1cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc1O2 6182348 WQGYSSSSZRJMTM-XMMPIXPASA-N 454.979 5.200 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3ncnc4sc5c(c34)CCCC5)sc2c1 6631242 ZKYOPTCQMBNGCU-UHFFFAOYSA-N 456.618 5.309 0 40 JKAB Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)cc1C 8440230 BUHCUUMCGADWTC-MRXNPFEDSA-N 499.678 6.023 0 40 JKAB COc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)c(Nc3cc(Cl)ccc3OC)nc2c1 8603787 CMBHEFNDQOSUGC-UHFFFAOYSA-N 484.965 5.153 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2cccc(OC)c2)cc1 8715781 XFCLOCCUKLBZOJ-SANMLTNESA-N 467.525 5.320 0 40 JKAB COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccc(Cl)cc3)C2)cc1OC 8766912 HEDQWURAKDRQKU-JOCHJYFZSA-N 470.978 5.206 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1Cl 8832760 TZOOPINCKWEIAR-UHFFFAOYSA-N 493.972 5.864 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OCC(=O)N[C@H]4CCCc5ccccc54)ccc3c2=O)cc1OC 8990210 HRLHJAHTFILYRP-DEOSSOPVSA-N 499.563 5.358 0 40 JKAB biogenic COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2ccc(Cl)cc2)c1C 9058361 GFEQXEZJOWVRDE-UHFFFAOYSA-N 487.021 5.904 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]32CCOC(C)(C)C2)cc1 9071602 HPYNXNDLAQDAFI-REWPJTCUSA-N 457.368 5.287 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccc(Cl)cc1Cl 9296276 KAGKHPBAMJZBFT-UHFFFAOYSA-N 469.397 5.896 0 40 JKAB Cc1cc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n2nc(C)c(-c3ccccc3)c2n1 9345233 CWIQSCFDRADGTA-UHFFFAOYSA-N 456.493 5.763 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1nc(-c2ccccc2)cs1 9365831 XVIYMLOLAQNPOX-UHFFFAOYSA-N 453.618 5.120 0 40 JKAB Cc1ccccc1CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1 9382914 FIIARFTVIVICOS-UHFFFAOYSA-N 479.030 5.946 0 40 JKAB O=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)Nc1ccc(OC(F)(F)F)cc1 9394345 YTVLJLZSKLXWRG-UHFFFAOYSA-N 474.479 6.458 0 40 JKAB O=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1ccc(-c2ccccc2)cc1 9404498 MJBYWBGICOYIFM-UHFFFAOYSA-N 489.600 7.331 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc(Cl)cc1Cl 9434579 NZHNQOPHTUEDMY-UHFFFAOYSA-N 453.659 6.986 0 40 JKAB CCOc1cccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)c1 9463250 IDPYKGQVLSGEHV-UHFFFAOYSA-N 465.578 6.864 0 40 JKAB Cc1c([C@H]2Sc3ccccc3NC2=O)c2ccccn2c1[C@H]1Sc2ccccc2NC1=O 9509504 ATTFNIOOZIOTRE-DHIUTWEWSA-N 457.580 5.819 0 40 JKAB Cc1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)cc1 9578136 JSSLYLYKLIXMOI-UHFFFAOYSA-N 450.564 5.754 0 40 JKAB Cc1ccc(C(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)n2C)cc1 9582634 GLWBUJGYDLSYKC-UHFFFAOYSA-N 450.391 5.417 0 40 JKAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4C)nn32)cc1 9608511 UXEXFUFJKABJNW-RUZDIDTESA-N 497.624 5.815 0 40 JKAB COc1ccc([C@@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)c(OC)c1 9679146 GRPDJQUVWBFAJN-RUZDIDTESA-N 459.933 5.806 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c(C)c1 9969882 PBMQVIZDGPXNTL-UHFFFAOYSA-N 455.539 5.480 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)c4ccc(I)cc4)cc3)oc2cc1C 10120314 BYFNQZBRXKLSGJ-UHFFFAOYSA-N 482.321 5.646 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(CC)cc3)cc2)cc1 10314409 DCLMZAGFVBCIAW-UHFFFAOYSA-N 452.576 5.020 0 40 JKAB C=CCOc1ccccc1[C@H]1NC(=S)N(c2cccc(C)c2)C(C)=C1C(=O)Nc1cc(C)on1 10355486 CVYQBMGFIWLOTF-XMMPIXPASA-N 474.586 5.205 0 40 JKAB Cc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@H](Cc3cc4cccc(C)c4nc3Cl)C2)cc1 11852672 FFKBTXBIRJROGS-OAQYLSRUSA-N 463.965 5.308 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1Nc1nc(C(F)(F)F)nc2cc(OC)ccc12 11906957 SXINYEJGSWGHJM-UHFFFAOYSA-N 492.498 5.035 0 40 JKAB CN(C(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)C1CCCCC1 12311989 NLOYSHLKZWCVLI-UHFFFAOYSA-N 481.390 5.612 0 40 JKAB O=C(CSCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(Br)cc1 12468299 ADWGYOVLXPQLID-UHFFFAOYSA-N 498.398 5.214 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1sccc1C 12477985 YZAAWUYAFHCDGJ-XMMPIXPASA-N 482.671 5.893 0 40 JKAB COc1cc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)ccc1OCc1ccc(Cl)cc1 12529192 NLQCREGOKCHVRD-MHWRWJLKSA-N 467.952 7.906 0 40 JKAB CC[C@@H](C)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(SC(F)F)cc1 12557411 ATCKLMCDGIFPOI-CYBMUJFWSA-N 466.554 5.395 0 40 JKAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 12605123 YAXXTMQUXVGTSQ-UHFFFAOYSA-N 491.363 5.009 0 40 JKAB CCc1cc2cc(C)cc(C)c2nc1SCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 12635359 VMSWMUQLAPPPLR-UHFFFAOYSA-N 451.592 6.407 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2ccccc2OC(F)F)nnc1-c1ccc(Cl)cc1 12654385 QPURIESKPXQRDU-UHFFFAOYSA-N 494.995 6.511 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1 12745723 TVMFTSLPTODXSG-UHFFFAOYSA-N 477.586 5.261 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 12749355 XVCZIRZUZADXHR-UHFFFAOYSA-N 469.777 5.629 0 40 JKAB CCN1C/C(=C\c2c(C)nn(-c3ccc(C)cc3C)c2Cl)c2nc3ccccc3c(C(=O)O)c2C1 12863485 YCUNFFHRSOPKDN-CPNJWEJPSA-N 487.003 6.073 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 12877116 PAOXTUANHVXVSN-KDURUIRLSA-N 497.686 5.268 0 40 JKAB Cc1ccc(Sc2ncccc2C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c(C)c1 13027953 FWNXAYSLWJGVRV-UHFFFAOYSA-N 491.016 6.358 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cn1nc(-c3ccc(C)cc3)[nH]c1=S)CC2 13097645 JLIQCMNRHDBKQY-VWLOTQADSA-N 472.614 5.539 0 40 JKAB CC(C)(C)c1ccc(NC(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)cc1 13117867 BYSVVJSXEJJZKX-UHFFFAOYSA-N 497.586 7.132 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccco2)c1C 13134585 RFBOJMXHKFEZJZ-UHFFFAOYSA-N 470.884 5.542 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)sc(C)c1CC 13141809 JNSATGXBZSGFDD-UHFFFAOYSA-N 480.586 5.018 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1ccc(Sc2ccc(Br)cc2)cc1 13149097 BXUPMVDCDBXILA-UHFFFAOYSA-N 464.384 6.771 0 40 JKAB CCOc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13497985 CHWBYLUTYVDXFG-HHHXNRCGSA-N 492.641 5.531 0 40 JKAB COc1ccc(Cn2nnnc2[C@@H](c2cccc(C(F)(F)F)c2)N2CCCc3ccccc32)cc1 13561751 UTBLGHIVMJOXEZ-XMMPIXPASA-N 479.506 5.291 0 40 JKAB Cc1onc(C(=O)Nc2c(Br)cc(Br)cc2CN(C)C2CCCCC2)c1C 13641120 ULDLUHYQJSGAMB-UHFFFAOYSA-N 499.247 5.833 0 40 JKAB Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1Cl 13680654 ZVYTWDUCDKWBQW-HNNXBMFYSA-N 475.825 5.136 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(C(F)(F)F)c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 13810982 IDXWPVHIESARKE-QHAWAJNXSA-N 472.850 5.410 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2Cl)n1C 13870644 KXQFEUPBBKTQQO-GFCCVEGCSA-N 467.378 5.001 0 40 JKAB CC[C@H](C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 13936305 CBQVHLCNYYGXPQ-SFHVURJKSA-N 481.687 6.735 0 40 JKAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3cc(C)ccc3OC)[C@H]2c2ccccc2OC)cc1 14119096 HFHHOUDLBTYTTB-AJTFRIOCSA-N 474.557 5.144 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(Br)cc1 14152756 MVDAGITYQGTJFN-UHFFFAOYSA-N 466.788 5.268 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4)cc3n2)c(C)c1 14270957 IUBMXFHYSFCYDJ-UHFFFAOYSA-N 472.618 5.010 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2cccc(-c3cc4ccccc4oc3=O)c2)c1 14271371 AIFVXXXFPNAVRA-UHFFFAOYSA-N 472.566 5.622 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)s2)c1 14944654 PVUHSWDFQGGSRC-UHFFFAOYSA-N 486.402 5.172 0 40 JKAB Cc1ccc(-c2ccc(C(c3c(C)[nH]c4ccccc34)c3c(C)[nH]c4ccccc34)o2)cc1Cl 15016155 LPWTYGKEJOKPJM-UHFFFAOYSA-N 464.996 8.668 0 40 JKAB COc1cc(Br)c([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc1OC 15016878 SJLWXBNCOIYVLD-HTAPYJJXSA-N 471.376 5.770 0 40 JKAB O=C(CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1)N1CCc2ccccc21 15018876 JSRQOTCEKVRKAV-UHFFFAOYSA-N 452.539 5.362 0 40 JKAB CCOc1ccccc1C=C(C(=O)NCc1ccc(Cl)cc1)C(=O)NCc1ccc(Cl)cc1 15911026 NFDRPENFPVPGID-UHFFFAOYSA-N 483.395 5.408 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 16044556 LADZAWIUEQXNRR-UHFFFAOYSA-N 460.470 7.333 0 40 JKAB CCOc1cc(OCC)c(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1Br 16161853 XHPOZJJZQREBPH-AFHVAHMMSA-N 477.424 5.409 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccc3)N[C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 16292212 YCPLRWIUWVTTQW-SXLOSVNLSA-N 463.624 8.131 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1C(=O)NCCc1ccccc1 16479290 LJDGNCCFHFZNEL-UHFFFAOYSA-N 473.425 5.838 0 40 JKAB CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)s1 16749667 BRNSSWDQTACWBK-HXUWFJFHSA-N 459.571 5.815 0 40 JKAB O=C(CSc1ncc(-c2cccc(Br)c2)o1)Nc1ccccc1Br 16841123 WHISZPDBJBVVHZ-UHFFFAOYSA-N 468.170 5.597 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(-c3ccccc3)csc2c1=O 16846678 LQZYOKSBDYGNFL-UHFFFAOYSA-N 455.992 5.529 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2[C@@H]1c1ccc(Cl)cc1 17243835 XIJJLNSPHJYRHO-OAQYLSRUSA-N 461.909 5.128 0 40 JKAB Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)C2c2c(Cl)cccc2Cl)cc1 19320295 YNDWIHILWVLLBJ-UHFFFAOYSA-N 466.239 7.317 0 40 JKAB CC(C)(C)c1ccc(NC(=O)C2=NO[C@H](CNc3ncc(C(F)(F)F)cc3Cl)C2)cc1 20365878 JNKWURXEPZXOMR-HNNXBMFYSA-N 454.880 5.247 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)c(Br)c1 20610976 FLKDHFUSDWDDFC-UHFFFAOYSA-N 465.351 5.126 0 40 JKAB CCOc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccccc2OC)cc1 20970385 SJUNOWFSXYGMLS-VWLOTQADSA-N 454.530 5.371 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1cccc(Cl)c1Cl 21576876 XPKCMTXMICJQSC-UHFFFAOYSA-N 494.378 5.954 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)c(Br)c1 21578893 JCSLQSLUGJWMTM-UHFFFAOYSA-N 493.401 6.817 0 40 JKAB CC(C)(C)c1ccc(C2=N/C(=C/c3cc4ccccc4nc3Sc3ccc(Cl)cc3)C(=O)O2)cc1 21596656 JXGBWRCZEPNGQQ-KOEQRZSOSA-N 499.035 7.681 0 40 JKAB C[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1cccc(Cl)c1Cl 21762851 JZLXXQJUZDTUAX-LBPRGKRZSA-N 490.309 5.194 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccc(C)cc1 22324534 WZTLBUIYDZSXGZ-HSZRJFAPSA-N 499.032 5.046 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccccc2)cc1 22430070 BQHYNVHVSBGEPT-RUZDIDTESA-N 450.604 5.094 0 40 JKAB O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cc(Br)ccc1Cl 22578267 NRDFDXJIYZPFNK-UHFFFAOYSA-N 466.832 5.215 0 40 JKAB O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1cccc2c(Br)cccc12 22752584 JUAXNPHSBDKUEW-UHFFFAOYSA-N 493.813 7.785 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccccc3N3CCC(C)CC3)o2)cc1Cl 22752982 ZHGQTOGUERPMCM-ZRDIBKRKSA-N 494.060 6.671 0 40 JKAB Cc1cccc(NC(=O)Nc2ccc(N3CCCCC3)c(S(=O)(=O)Nc3ccccc3Cl)c2)c1 26780167 GTTXMMGDECRAGS-UHFFFAOYSA-N 499.036 6.084 0 40 JKAB CCCCCCn1c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs/c1=N\c1ccccc1 27018871 HRBHDXKTBKXOOR-RQZHXJHFSA-N 483.703 6.204 0 40 JKAB Cc1ccc(N(C(=O)c2ccccc2Br)S(=O)(=O)c2ccc(Cl)cc2)cc1 27019746 QGLUHUZYBTZIJH-UHFFFAOYSA-N 464.768 5.447 0 40 JKAB COc1ccc(-c2cc3ccccc3n2C[C@H](O)CN(Cc2ccccc2)[C@@H]2CCCC[C@@H]2O)cc1 28296602 CPUSEDMZFOPLDE-KHMDJKJYSA-N 484.640 5.484 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)Cn3nc(C)c(Cl)c3C)cc12 28296715 JOLHPTZGCJWWDS-NRFANRHFSA-N 496.007 5.331 0 40 JKAB O=C(Nc1ccc(CN2C(=O)CCC2=O)cc1)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 31144507 GRFICZYIKYEXTN-UHFFFAOYSA-N 469.472 5.049 0 40 JKAB O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1cccc2c(Br)cccc12 32126233 VCRFMNUDHWKOQF-UHFFFAOYSA-N 452.160 6.771 0 40 JKAB COc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)c1 33018384 KHZDMTOVOBYYSV-UHFFFAOYSA-N 482.562 5.819 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1cc(O)nc(SCC(=O)Nc2cc(F)ccc2F)n1 33170094 OGWDIPYQBLASNU-UHFFFAOYSA-N 470.526 5.290 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c(C)c1 33560604 UPSKXDVWYBGFON-UHFFFAOYSA-N 492.519 5.449 0 40 JKAB O=C(COCc1ccccc1)c1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1 34560633 TWYCSBLEKJPGTQ-UHFFFAOYSA-N 454.522 5.950 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nc2c1 35198139 WYQITEMTHJKPRX-UHFFFAOYSA-N 487.795 8.230 0 40 JKAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)Nc2ccc(C)c(C)c2)CCN(Cc2ccccc2)C3)cc1 35456322 ORDFKHJVQOZTAC-UHFFFAOYSA-N 492.623 5.033 0 40 JKAB CCc1ccc(Cn2c(=O)c3sccc3n3c(SCc4cccc(F)c4)nnc23)cc1 35529655 DIPAOYSRPRIUEC-UHFFFAOYSA-N 450.564 5.148 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc(C5CCCCC5)cc4)cc23)cc1 35533913 ILXUZSPJJSPISQ-UHFFFAOYSA-N 488.635 7.349 0 40 JKAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 44902645 MVSOZDILGZCDTF-QGZVFWFLSA-N 472.994 5.418 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642327 STVDIPDOSWLJIK-RUZDIDTESA-N 486.664 5.738 0 40 JKAB O=C(O)c1ccccc1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1 59417540 LQBSREBWRYQMDC-UHFFFAOYSA-N 499.411 6.302 0 40 JKAB Nc1c(Br)cc2oc(-c3ccc(Br)c(Cl)c3)nc2c1Br 62701256 VUCFOMCEWGOCDT-UHFFFAOYSA-N 481.369 6.018 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1cc(F)ccc1F 67216603 CDFFUMYTCTWYBN-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB Cc1cc(Cl)ccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)NC[C@@H]1CCCO1 67292515 XEGXHAAHGIVRMH-IFMSOTMUSA-N 475.770 5.298 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)Nc1ccc(Cl)cc1F 67689430 QUXGDHBASVGQTC-UHFFFAOYSA-N 488.371 5.622 0 40 JKAB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3cc(-c4ccccc4)nn32)ccc1O 72332716 ZKIHBZOICPNQQD-SANMLTNESA-N 452.514 5.192 0 40 JKAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OCC)n(CCc2ccccc2)n1 103298850 OHEDCOATVHPDOW-UHFFFAOYSA-N 484.596 6.274 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)CC(C)C)[C@H](c4cccnc4)C3=C(O)C2)cc1 103896766 IUAWZHWRSSCMOP-SMSORMJASA-N 481.596 6.686 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1cccc(C)c1 106682942 AOCJKVIRHMEGDD-MYYYXRDXSA-N 494.012 6.863 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OC(C)C 106723856 SVEKXOWCVRJAJG-ODLFYWEKSA-N 462.365 5.481 0 40 JKAB Cc1cc(Br)ccc1NC(=O)/C(=C/c1cccnc1Cl)C(=O)Nc1ccccc1 215738492 FFRCPVPCJFEBSO-QGOAFFKASA-N 470.754 5.467 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]5[C@@]6(C)CCC[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)cc1 222228991 YAHGOSRWKWIBRM-MBZYPRJPSA-N 489.656 6.010 0 40 JKAB biogenic CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC(C)C)cc1OCC 222402623 LKAICFOYGMSMEF-DEOSSOPVSA-N 468.638 5.057 0 40 JKAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 222774147 AILVZHRANJBHGN-AWEZNQCLSA-N 473.853 5.682 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222791001 FFIANKCMRWCTBU-MHZLTWQESA-N 460.593 5.089 0 40 JKAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1cccc(OCc2ccccc2Cl)c1 223003416 XGVREENKIDDEDL-UHFFFAOYSA-N 456.354 6.343 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 223016651 LUCFJNWPRFJWFA-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc2c(c1)CCCC2 223019938 MEHUOVGQMGYPLK-POURPWNDSA-N 484.665 6.221 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 223084759 RRKZIVSKUPATIX-HHHXNRCGSA-N 474.670 5.313 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n(-c2cccc(Cl)c2)c1C 223213799 KCAPJJOVOXMNSW-RPBOFIJWSA-N 482.097 5.375 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223241191 VGVZDIQIYHZIFI-MRXNPFEDSA-N 485.452 5.699 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(OC)cc1 223413976 LNRJBGJHDAIZBK-QDPGVEIFSA-N 472.629 5.101 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 223639494 KYISTWREUHSBMD-QDPGVEIFSA-N 491.075 6.054 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 223656921 ZBXHAHVCMQAZMX-RUZDIDTESA-N 454.680 5.569 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223812261 HMMMIALQNHVJFM-OAQYLSRUSA-N 450.623 5.147 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 223896769 AUDOSYSSUCOMES-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 224114308 PCOJCFLKHFPBAZ-VWLOTQADSA-N 452.664 5.403 0 40 JKAB Cc1ccsc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2C[C@@H](C)C[C@@H](C)C2)c(Cl)c1 224116731 SGVKAVGUEWEEQK-OOADCZFESA-N 497.133 6.764 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 224182642 REFKJFRXXWGDHT-RUZDIDTESA-N 483.439 5.702 0 40 JKAB Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)ccc1Cl 224412978 HWSWVGFDDHXDPC-INIZCTEOSA-N 485.839 5.524 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccc(C(C)(C)C)cc1 224525229 MJZXZMZIGILUIY-UHFFFAOYSA-N 472.629 5.924 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 224575265 SHGPYRINXUUEQM-MHZLTWQESA-N 490.669 5.095 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 224611699 NTKXNVUGAHMPIL-PKTZIBPZSA-N 480.515 5.774 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 224612709 BIGJXPSBISREAN-PKTZIBPZSA-N 491.414 5.518 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(Oc2ccccc2)cc1 224629082 OUGSVUGEZNZFGC-WUFINQPMSA-N 489.604 6.237 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224791412 NHOHCGUBSWJSIJ-IBGZPJMESA-N 489.081 5.448 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224902335 WIBQLZUNVUGHRR-HHHXNRCGSA-N 477.048 5.664 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 224952102 HYRNJJLUXGUMCI-UHFFFAOYSA-N 463.603 5.063 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccc1C 225053842 IJPPYQMYFBSQBF-UHFFFAOYSA-N 462.493 5.053 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 225136666 WAILSPHWXACPAY-IRXDYDNUSA-N 467.462 5.808 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225177504 DEMXIALOHYJVTF-HHHXNRCGSA-N 497.123 6.826 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 225188298 PGQAMPMBPNJVAO-VWLOTQADSA-N 455.042 5.756 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCCCCC4)cc3)CCOCC2)cc1 225584651 HGMNIZUDCYZJPI-UHFFFAOYSA-N 466.622 5.027 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)C[C@H]1c1c(F)cccc1Cl 226782173 PIXCSNQPQVLEDJ-QFIPXVFZSA-N 494.353 6.339 0 40 JKAB CSc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)[C@@H]1CCc3ccccc3[C@H]1N2 245231500 FASRXHSNBOROJZ-LPTQZCDUSA-N 458.509 5.690 0 40 JKAB C[C@]1(NC(=O)c2ccc(F)cc2)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(F)c(F)c2)C1 257263442 LPYJTEKAOIBKBS-ARNLJNQMSA-N 459.895 6.539 0 40 JKAB C[C@@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(F)c(Cl)c3)ccc2O1 257264341 LTYZXUYSPFKAFC-AREMUKBSSA-N 485.914 5.282 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3cccc(Cl)c3)n2)c(OCC(=O)O)c1 257299620 RQUQTNBKSMHUNO-UHFFFAOYSA-N 453.325 6.285 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260917522 DSQVRDAJNUTBIR-QRQCRPRQSA-N 483.461 5.294 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(CNc2ccc(Br)cc2)cc1OC 408556807 LTDBSHUGJMIQDV-UHFFFAOYSA-N 471.351 5.096 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1NC(=O)c1ccc(Cl)cc1Cl 408557693 HJIFTFXQDQNCOZ-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB O=C(Nc1cccc(Cl)c1)C(=O)Nn1c(C(=O)Nc2ccccc2F)cc2cc(Cl)ccc21 408575617 FDULOVGEWMNOHE-UHFFFAOYSA-N 485.302 5.048 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(NC(=O)N4CCCCC4)cc3)ccc21 408590944 HJBLYBGJVQZVLY-UHFFFAOYSA-N 476.602 5.633 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)Cc2ccccc2Cl)cc1 408614198 ZQSAEIOVUKWJAU-UHFFFAOYSA-N 463.043 5.068 0 40 JKAB C[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C1)C(=O)c1ccccc1 408637347 IUUPOUHAWFYJGY-RBBKRZOGSA-N 485.580 5.944 0 40 JKAB Cc1cc(C)cc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)c1 408642955 PYQGCGWVWJFUEH-QHCPKHFHSA-N 450.538 6.241 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C)c2C)cc1 408667020 ISCPTDZDYVJMKQ-UHFFFAOYSA-N 460.530 5.305 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1 408673811 VPJIEHTYJWNDLX-UHFFFAOYSA-N 489.247 5.521 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2ccc(Br)cc2)cc1C 408693826 FKXLPOLUBJAZAZ-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cc(Cl)ccc3C)n2)cc1 408694011 HBSNLSGQGPDOBS-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB COc1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408703690 GHSOUHHSSVMYNG-XMMPIXPASA-N 452.963 5.375 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N(C)Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1 408714717 WGWFHHKWLDCPPS-AWEZNQCLSA-N 462.377 5.767 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 408729113 XNOAZCIDGGXPST-UHFFFAOYSA-N 456.995 5.682 0 40 JKAB Cc1sc(NC(=O)[C@@H](C)NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccccc1 408739167 YVRLZYCNPPBDGY-GOSISDBHSA-N 455.583 5.394 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)c1 408750900 TWDBVKAOGUOHNP-UHFFFAOYSA-N 471.003 6.512 0 40 JKAB COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1Cl 408932058 SNLFRQUVFLALEJ-MTJSOVHGSA-N 483.351 5.674 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1 409015175 OCUCKKVRRCIVIP-GFCCVEGCSA-N 468.362 5.564 0 40 JKAB O=C1/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)NC(=S)N1C1CCCCC1 409083593 VKEBMJIDTPEBBT-MOSHPQCFSA-N 489.410 5.558 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 409088783 GYNVDSJZXUWPCJ-UHFFFAOYSA-N 471.022 5.349 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(Oc3ccccc3)cc2)nc1-c1ccccc1 409198339 CYKKCIDKMPDJHF-UHFFFAOYSA-N 470.594 7.157 0 40 JKAB Cc1s/c(=N\C(=O)c2cccc(Br)c2)n(C)c1-c1ccc(Br)cc1 409198680 CWMPSZYYCHPMAA-UZYVYHOESA-N 466.198 5.328 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(C)c(C)c3)cc2Br)c1 409268289 RXLBTTALJNSDFK-UHFFFAOYSA-N 453.380 6.004 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OC(F)F 409361836 RLURBUKWBOLELU-SXGWCWSVSA-N 470.291 5.296 0 40 JKAB CCCn1nccc1C(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582251 XQUPXSQSNJHYRM-SANMLTNESA-N 480.612 5.551 0 40 JKAB CCOC(=O)CN1C(c2ccccc2OC)=Nc2ccc(Br)cc2[C@H]1c1ccccc1 1531862470 NCLULIGHOYIPBU-XMMPIXPASA-N 479.374 5.504 0 40 JKAB CC1(C)O[C](C(O)(c2ccccc2)c2ccccc2)[C@H](C(O)(c2ccccc2)c2ccccc2)O1 1560406194 JZHYCWUMDZXAJO-HHHXNRCGSA-N 465.569 5.542 0 40 JKAB O=C(O)c1ccc2c(c1)CN(C1CCC1)CCCCCCCN2C(=O)COc1ccccc1 2037949705 RWGTWQIOEZHSHN-UHFFFAOYSA-N 450.579 5.115 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4)c(Cl)c3N2)cc1 866953 KYTLGBQNQYRXSM-HZPDHXFCSA-N 485.293 6.111 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCc3ccccc3)cc2c1 875290 NJTLHMYFVAATKB-UHFFFAOYSA-N 459.590 5.307 0 40 JKAB CCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1 1062409 XYSCRBTXPNUPLD-HSZRJFAPSA-N 497.378 5.367 0 40 JKAB Cc1ccc(-n2ncc3c(SCC(=O)N4c5ccccc5Sc5ccccc54)ncnc32)cc1C 1346464 NDSFBJCENKXYHL-UHFFFAOYSA-N 495.633 6.354 0 40 JKAB COc1cccc(C(=O)N(Cc2ccc(Cl)cc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1 1366488 KVWUNWLKGURKRB-UHFFFAOYSA-N 460.961 5.650 0 40 JKAB Cc1ccc(NC(=O)COc2cc(C)c3c(c2)O[C@]2(C[C@H]3c3ccccc3)CC(C)(C)NC(=O)N2)cc1 1421141 NSKFHYMJWKTHIO-QABMSTFYSA-N 499.611 5.413 0 40 JKAB O=C(C[C@@H]1C(=O)N(C2CC2)C(=S)N1CCc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1 1441798 LWMPURZOGPYUSJ-LJQANCHMSA-N 496.847 5.178 0 40 JKAB O=C(CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)Nc1cccc(C(F)(F)F)c1 1452140 LAZPYPLNMQOWQS-YBEGLDIGSA-N 454.857 5.424 0 40 JKAB COc1cc(/C=C/c2ccc(/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC 1619610 GYBCOHLPFDSXRN-PHEQNACWSA-N 462.542 6.079 0 40 JKAB COC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CC[C@@H](C)C2 2088499 HKWLDOXKTVTXIZ-SECBINFHSA-N 454.400 6.433 0 40 JKAB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCCOc1ccccc1 2179835 YWWIPQIZJWLMOZ-UHFFFAOYSA-N 497.016 6.040 0 40 JKAB COc1cccc2c1N(C(=O)c1sc3ccccc3c1Cl)C(C)(C)c1ssc(=S)c1-2 2254778 JXUHHVMHZHPVQA-UHFFFAOYSA-N 490.096 7.978 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 2326592 GRWMBARVIXJBQC-UHFFFAOYSA-N 455.465 5.079 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)Nc1ccc(Cl)cc1Cl 2354137 PLKVPWJVSMLIRB-UHFFFAOYSA-N 493.803 6.277 0 40 JKAB COc1ccccc1Oc1c(C)oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc2c1=O 2406857 HBSUXOFTLWBBOE-UHFFFAOYSA-N 493.515 7.239 0 40 JKAB biogenic CSc1nc(SCC(=O)N2CCCCC2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2423584 UEZHAKUDDNHVQL-UHFFFAOYSA-N 472.705 5.678 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(F)cc1)N(c1nnc(CC(C)C)s1)C3=O 2435415 NDJGZEDIXHUIIJ-NRFANRHFSA-N 463.534 5.349 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(OC)cc1 2450591 YRNHJCKFJRKAMG-UHFFFAOYSA-N 472.614 5.853 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 2452312 MBIOULGFXPJTOP-SDHSZQHLSA-N 474.582 5.248 0 40 JKAB CCOc1ccc2nc(SCC(=O)c3ccc(OC(F)F)cc3OC(F)F)sc2c1 2635490 BDFNLJDUGFNGNF-UHFFFAOYSA-N 461.458 5.873 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1cc2ccccc2o1 2744468 JDUJUSATMMBKFM-UHFFFAOYSA-N 480.261 6.098 0 40 JKAB O=C(Oc1ccccc1Br)c1ccc(COc2cc(Cl)ccc2Cl)cc1 2750629 FLAUEVZAWYJJPB-UHFFFAOYSA-N 452.131 6.554 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCc2ccccc2C1 2759218 XRODKUDNMNTNOG-HOCLYGCPSA-N 466.916 5.457 0 40 JKAB O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1ccc(OC(F)F)c(Cl)c1 2808853 JCSDWBPQAJCOPZ-UHFFFAOYSA-N 487.862 5.731 0 40 JKAB S=C(Nc1ccccc1Cl)NC1CCC(NC(=S)Nc2ccccc2Cl)CC1 3227938 TVYJNKYPWUUBDZ-UHFFFAOYSA-N 453.464 5.578 0 40 JKAB O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 3242046 AJQUIBQLXBFOCB-UHFFFAOYSA-N 465.549 5.970 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1ccc2c(c1)OCCO2 3268908 IPUGPRPGNJXFDV-OAQYLSRUSA-N 491.849 5.667 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(C)n1Cc1ccccc1Cl 3365256 FLVFAJSTGMDTRA-UHFFFAOYSA-N 474.988 6.206 0 40 JKAB COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)C12CC3CC(CC(C3)C1)C2 4017844 YNGJZAVSLMVNQE-UHFFFAOYSA-N 473.400 6.409 0 40 JKAB CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 4428296 PBWOIPCULUXTNY-LBKBYZTLSA-N 456.755 8.596 0 40 JKAB biogenic,in-man CCCc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1 6510928 IZVOGAYNGJWWCG-UHFFFAOYSA-N 453.586 6.049 0 40 JKAB COc1ccc(-c2cs/c(=N\c3cccc(Cl)c3)n2CCc2ccccc2)cc1Br 8425730 KRNPADUEVWILFA-PNHLSOANSA-N 499.861 7.116 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc4c(c3c2)CCCC4)c1 8439066 SATOVTPYZSMNCB-UHFFFAOYSA-N 460.555 5.359 0 40 JKAB CCOc1ccc(C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1OCC 8601137 HCPFKDWIKJBPFE-UHFFFAOYSA-N 464.509 5.599 0 40 JKAB COc1ccccc1[C@@H]1CN2C(=O)N(c3ccccc3OC)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789077 BCJBLXDLMNBUDU-VKGTZQKMSA-N 467.525 5.015 0 40 JKAB biogenic CCOc1cc(/C=C/[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccc(C)cc1 8789683 BLARYILBACIVDQ-QLQKFCLOSA-N 496.651 6.308 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 8826257 LNZGVKOXRTXTMG-UHFFFAOYSA-N 482.915 5.740 0 40 JKAB Cc1c(C(=O)N(Cc2cccc(Cl)c2)Cc2ccco2)oc2cc(Br)ccc12 8867478 LBRYGRZSKPIAKU-UHFFFAOYSA-N 458.739 6.593 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(C)c(C)c2)CC1=O 8871369 YOPPEFOYWKPEDM-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc3ccccc3c(Br)c2OC)c1 8901043 XUNWWIQVJUOACK-UHFFFAOYSA-N 475.770 6.255 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)ccc3o2)cc1OC 8903947 LTQZSUTUPLGRBE-UHFFFAOYSA-N 466.921 5.962 0 40 JKAB Cc1ccc([C@@]2(C)CC(C)(C)N(C(=O)CSC3=NNC(C)(C)C(O)=N3)c3ccccc32)cc1 8951263 ORMIXCCIKMPHAN-AREMUKBSSA-N 464.635 5.159 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)N[C@H](c1ccccc1)c1ccco1 8981965 SJHJWRTVVWDIDM-LJQANCHMSA-N 470.348 5.090 0 40 JKAB C[C@H]1C[C@H](N(C(=O)/C=C/c2ccccc2)c2ccccc2)c2ccccc2N1C(=O)/C=C/c1ccccc1 9113133 VSAWJOXPMYNXRQ-NKFQKXIVSA-N 498.626 7.313 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)c1 9158755 PFLHLGZYSZANII-DOUMQJFESA-N 474.601 5.164 0 40 JKAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 9207720 ZNRZRBBEKCFFSO-MRXNPFEDSA-N 480.619 5.544 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1-c1cccs1 9224336 IWLAQFKVLDFVDO-IBGZPJMESA-N 476.627 5.290 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccccc2Cl)cc1 9309535 KNXUADCAQYUCEE-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3F)n2C(C)C)c(C)c1 9329059 CWINKLDFTUHHLE-UHFFFAOYSA-N 462.978 5.578 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)/C=C/c1ccccc1 9339707 ZGJOQAKRAPIRTO-NORREUMSSA-N 455.579 6.165 0 40 JKAB COc1ccc(C(=O)NCc2nnc(SCc3ccccc3)n2-c2cc(C)ccc2C)cc1 9390738 LFQDAGKHJGLKQM-UHFFFAOYSA-N 458.587 5.115 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2ccc(Cl)cc2)c2ccccc12)NCCc1ccccc1 9394808 LIBMHUMTZMDRKY-UHFFFAOYSA-N 492.044 5.176 0 40 JKAB COc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccccc4OC)cs3)c3ccccn23)cc1 9408794 SUEFEFSGGHMSSJ-UHFFFAOYSA-N 455.539 5.560 0 40 JKAB COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1cc(Cl)ccc1OC 9413648 UIEOREPCLIVEJM-UHFFFAOYSA-N 450.878 5.608 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3ccc(OC)cc3)sc2c1 9448969 TWTWJJBZWYTXBQ-DEOSSOPVSA-N 498.560 5.868 0 40 JKAB COc1cccc(C(=O)Nc2c(C(=O)Nc3ccc(OC(F)(F)F)cc3)oc3ccccc23)c1 9518359 VNNPPFWEFYYYFW-UHFFFAOYSA-N 470.403 5.845 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 9601228 MGWOWGLCWDVFTK-UHFFFAOYSA-N 491.440 6.259 0 40 JKAB COc1ccc(-n2c(SCc3cc(=O)n4cc(Br)ccc4n3)nc3ccccc32)cc1 9631520 JUPJKXIDDUBHOW-UHFFFAOYSA-N 493.386 5.097 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9711838 NIAYUSIIHGHKEX-GOSISDBHSA-N 492.655 5.268 0 40 JKAB Clc1ccc(-c2nnc(SCc3nc(-c4ccccc4)no3)n2C[C@@H]2CCCO2)cc1 9812680 LSZYPYMAWKWBRC-SFHVURJKSA-N 453.955 5.120 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4F)n2)Cc2ccccc2O3)cc1 9859685 PDTLWDPGMPTXHF-UHFFFAOYSA-N 457.530 6.018 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(C)cc1 10327161 QCLVIXBPLAKBPY-LJQANCHMSA-N 462.615 5.512 0 40 JKAB O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)N1CCC(Cc2ccccc2)CC1 11692365 DHAXXUFIVIYVCB-UHFFFAOYSA-N 487.983 5.974 0 40 JKAB CCCCCCc1c(C)c2cc(Cl)c(OCc3cc(OC)c(OC)c(OC)c3)cc2oc1=O 11866658 JQMMNIMZPWOLME-UHFFFAOYSA-N 474.981 6.482 0 40 JKAB Cc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 12475426 BYEVBBBJTXOCNP-GDLZYMKVSA-N 480.612 5.637 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C)(C)C 12491593 VMVYKKGPLUNPQA-JOCHJYFZSA-N 491.032 5.028 0 40 JKAB COc1ccc2nc(NC(=O)CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)sc2c1 12630071 RTHLHXYYPLPLQK-UHFFFAOYSA-N 473.579 6.358 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)c(Cl)c1 12650000 OVXMRFVOOFUMFD-UHFFFAOYSA-N 458.990 6.282 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1C 12704243 GFXHJHUVJCJLKN-UHFFFAOYSA-N 480.395 6.686 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 12855685 CEXPKNSMRQBLEJ-UHFFFAOYSA-N 484.781 6.442 0 40 JKAB COc1cccc(CN2CC(=O)N3C[C@H](c4ccc(Cl)cc4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 12872787 YGQTWFRIZRWWEY-BTYSJIOQSA-N 499.998 5.062 0 40 JKAB biogenic COc1ccccc1/C=C(/C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 12952955 DVPNBYJKOWRTEU-QCWLDUFUSA-N 488.631 6.170 0 40 JKAB Cc1ccc(S(=O)(=O)NC[C@H](OC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2)cc1 13015794 QPSQQWXXAMRZDH-NRFANRHFSA-N 464.370 5.178 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)COc1ccccc1-c1ccccc1)CC2 13057294 NVZFYSXJQGEKOD-WJOKGBTCSA-N 479.576 5.924 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)CC1 13068761 MKVPGIKAJKDQCZ-UHFFFAOYSA-N 481.021 5.079 0 40 JKAB Cc1ccc(-n2c(SCCSc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(C)c1 13148237 QWPKLTZLEOZBJE-UHFFFAOYSA-N 486.584 6.906 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2cccs2)c1 13497412 WFISNTPUZGGGJC-RUZDIDTESA-N 462.615 5.589 0 40 JKAB COc1ccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccc(I)cc3c2=O)cc1 13552755 LVCYONNBSLLHCE-YIXHJXPBSA-N 498.295 5.308 0 40 JKAB C[C@H](Sc1ccc(NC(=S)Nc2ccccc2)cc1)C(=O)Nc1cnc2ccccc2c1 13579170 QMXPXSGSSFRWAL-KRWDZBQOSA-N 458.612 6.163 0 40 JKAB O=C(Nc1cccc(Br)c1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 13590184 XGPVKVSJDNQZHA-XKZIYDEJSA-N 460.331 5.340 0 40 JKAB Cc1ccc(C(=O)N(c2ccccc2)[C@H]2C[C@H](C)N(C(=O)c3ccc(Cl)cc3)c3ccccc32)cc1 13632876 UNZYRMPAIRDGGS-ZTOMLWHTSA-N 495.022 7.476 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc1 13786396 NGTTWHZZAPLEFE-YKSBVNFPSA-N 479.330 5.429 0 40 JKAB C[C@H]1CCc2sc3nc(NCc4ccccc4)n4c(SCC(=O)c5ccccc5)nnc4c3c2C1 13811208 NPYJPONLXACZGC-KRWDZBQOSA-N 499.665 6.051 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccccc2OC)cc1 13811363 MNMFHRVDERAKQB-DQEYMECFSA-N 472.932 5.161 0 40 JKAB COc1ccccc1NC(=O)[C@H](C)Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1 14169610 HZVYGTNILUTZKS-JTQLQIEISA-N 472.444 6.098 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1 14171581 YLXPXGURMMKSQL-UHFFFAOYSA-N 493.972 5.184 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1c(Cl)cc(Cl)cc1Cl 14269538 UXNZTOKEGLLORX-UHFFFAOYSA-N 458.581 6.089 0 40 JKAB CCN1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2Cl)CC1 14271853 SNCDCESYMLDLBV-KPKJPENVSA-N 471.070 5.132 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)c(F)c1F 14274867 TVELYXDEKWCYAM-UHFFFAOYSA-N 489.450 5.495 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 14410737 MUSUOSSXCJUWFM-UHFFFAOYSA-N 471.022 5.990 0 40 JKAB COc1cccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(C)cc2)c1 14412319 FYOFZAOOCZUFLS-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB O=C(CCCc1nc2ccccc2s1)NCCSCc1ccc(Br)s1 15518803 NZBJXIYPOWLTNB-UHFFFAOYSA-N 455.468 5.493 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 15783745 PEYGZZMOJASWER-LOSJGSFVSA-N 496.636 6.292 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1c(C)cc(C)cc1C 15783749 CBJAGAMHZJCJDZ-ZCYQVOJMSA-N 496.636 6.094 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Br)cn3)o2)cc1Cl 16346880 QFFISVCMUGRKDB-UHFFFAOYSA-N 450.745 5.193 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccc(C)c(C)c4)c3)nc2c1 16610970 QZDVZNPFFHKAFX-QGZVFWFLSA-N 487.625 6.517 0 40 JKAB COc1cc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc(OC)c1 16788711 WMEXXHCFLHVYKR-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccsc1-c1nc(-c2ccc(Br)cc2)no1 16846948 GUPZHKQMPXRURT-UHFFFAOYSA-N 494.367 5.192 0 40 JKAB CCCCC1CCC(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1 17269919 XSEZWEFSGVLTSH-UHFFFAOYSA-N 492.027 5.898 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 19823190 WDERUUJAPRMCKR-UHFFFAOYSA-N 480.391 5.131 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)cc1O 19894046 ZGYDSVILEJKOPA-UHFFFAOYSA-N 456.498 5.547 0 40 JKAB CCCCc1ccc(NC(=O)C[C@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936217 GOGJADBYMYYTPK-AREMUKBSSA-N 480.630 5.428 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)c2)cc1 20482322 LQCJOWCGXRWNNN-HHHXNRCGSA-N 470.594 5.624 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20482750 YQXKPERIYHDMLS-HSZRJFAPSA-N 471.022 5.420 0 40 JKAB CC1CCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)cc2)CC1 20484232 BMWGTLOIMGSMOF-UHFFFAOYSA-N 498.048 5.625 0 40 JKAB Cc1ccc([C@H]2CC(=O)c3cn4nc(SCc5cccc6ccccc56)nc4nc3C2)cc1 20632410 KBAAJJTWMOOQQQ-OAQYLSRUSA-N 450.567 5.791 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](CC(C)C)C(=O)N12)C(=O)Nc1ccc(C)c(Cl)c1 21936701 YHMGIONWUFQXNA-NHCUHLMSSA-N 483.037 5.804 0 40 JKAB CC/C(=N\Nc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1)c1ccc(Cl)cc1 21965597 JHJLKTANYSUQST-SGWCAAJKSA-N 452.410 8.010 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1 22531274 ABJPQCFHWFJGEA-UHFFFAOYSA-N 450.991 6.932 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)/C=C/c4ccccc4)cc3n2)cc1 22748239 YNAZMVOYOVWINP-NTCAYCPXSA-N 490.032 5.943 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(I)c3)c2)cc1 22818589 JQBVLYKDOVLZDJ-UHFFFAOYSA-N 498.364 6.093 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)N3CCC(Cc4ccccc4)CC3)nnc2-c2ccncc2)cc1 24713570 PFTJLDWSPXMDFR-QFIPXVFZSA-N 497.668 5.600 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccccc2CSc2nc(C)cs2)c1 24775616 GSWXXZDKKXPCCT-OAQYLSRUSA-N 454.617 5.738 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)c2ccccc2S1 24876222 UDFVTXOFEJFCFF-IRXDYDNUSA-N 485.654 5.039 0 40 JKAB C[C@H]1Cc2cc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)ccc2N1C(=O)c1ccccc1 28206963 GISWYOIZBAIDDO-AWEZNQCLSA-N 461.370 5.386 0 40 JKAB CC[C@@H](C)NC[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 28297140 LRXGAQSCTJRCOM-IUODEOHRSA-N 454.206 5.069 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)c3sc4ccccc4c3Cl)sc2c1 32119151 INQJCTZWOYVLME-UHFFFAOYSA-N 460.049 6.634 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1 32127440 FEVVHBBGUMNKKQ-IBGZPJMESA-N 450.538 7.179 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1ccccc1 33429373 KQXPNEIDHZFENZ-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB Cc1ccc(COc2c(Br)cc(C(=S)N3CCC(C)CC3)cc2Br)cc1 33725466 YAIAVUUIAUNASF-UHFFFAOYSA-N 497.296 6.506 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1cc(C)ccc1C 33743837 QCVQCXKREOGEDE-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB COc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCc1cccc2ccccc12 33757536 ZZZIMCJKEPCCTF-UHFFFAOYSA-N 484.459 6.597 0 40 JKAB COc1ccc(Br)cc1[C@@H]1Nc2c(C(=O)O)cccc2[C@H]2c3ccccc3C[C@@H]12 34764724 PEKIUSDOQXANNQ-LSWJPFSZSA-N 450.332 5.627 0 40 JKAB COc1ccc(NC2=NC(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3)S2)c(OC)c1 35042634 GESRHOOVWCJBHV-YDZHTSKRSA-N 480.973 6.019 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)c1 35252541 ACYITYKUWNIAPI-UHFFFAOYSA-N 479.433 5.864 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccc(O)cc3)=NC2=O)ccc1OCc1ccc(Cl)cc1 35645818 BLWFTWDDQLLBLA-OEAKJJBVSA-N 480.973 6.106 0 40 JKAB O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C/c1ccc(Cl)cc1Cl 35647474 WQZVYSHFKLLXNU-LHHJGKSTSA-N 451.684 6.557 0 40 JKAB O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@H](c2cccnc2)N1CCc1c[nH]c2ccccc12 36619665 UXASLKSRFBYUDI-VWLOTQADSA-N 498.384 5.503 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(sc3ncccc32)c1=O 48988224 CJOYIUBDUJICOE-UHFFFAOYSA-N 458.996 5.191 0 40 JKAB CCCCc1nc(Cl)c(COC(C)C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 67665169 XDTUSKVHHYIRIG-UHFFFAOYSA-N 465.001 5.700 0 40 JKAB in-vitro CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3cccc4ccccc34)n2C)cc1 100081335 XSSPWTJRMRNTFJ-IZHYLOQSSA-N 451.617 5.170 0 40 JKAB C[C@@H](NP(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 102326130 GZELMMQFHZYUJO-RPLAHZRQSA-N 460.385 8.154 0 40 JKAB CC1(C)CCCN(CCC(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)C1 118918726 ZRQKIWOCYULNCN-RBFPJYLRSA-N 455.683 5.942 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](C5C(=O)NC(=O)NC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118928973 OAAAZVHOXPGMEK-QXOLULDUSA-N 496.736 6.626 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1OCC 214401465 PYTIBUVRMRNLIK-VXLYETTFSA-N 452.359 6.027 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 222479985 ZPPLFTNZFLIEKL-DEOSSOPVSA-N 485.411 5.067 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 223077125 JRUXMUXFOYDRFA-IBGZPJMESA-N 471.022 5.284 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2cccc(C)c2C)cc1 223174193 BRWGTTLYHFTAFI-QFIPXVFZSA-N 476.642 5.173 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(F)cccc1Cl 223256722 WDZPHGLXTVAGOD-GJZGRUSLSA-N 483.809 5.116 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223279742 JABWNOKLIVDVPV-NDEPHWFRSA-N 472.629 5.184 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)c3ccccc3C)cc2)S(C)(=O)=O)c1 223339913 JDOWKMOVOJVETL-NRFANRHFSA-N 450.604 5.069 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 223412574 RHZNWLUIRDJBLZ-SFHVURJKSA-N 481.489 5.950 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 223604529 XWSVRCXFXZSVDO-FQEVSTJZSA-N 465.059 5.485 0 40 JKAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223701150 RICIQBSCLNFWAK-NHCUHLMSSA-N 474.007 5.015 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 223751091 UUCVPCFXRWIYIY-AMGIVPHBSA-N 460.593 5.231 0 40 JKAB CCCC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223814397 KGPNTTVIJTUHEC-AVRDEDQJSA-N 459.428 5.104 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223826065 SDJKRGYBCYYUCT-SFHVURJKSA-N 493.500 6.342 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 223829737 UOCAIXFJFOCBDN-JWQCQUIFSA-N 484.581 5.146 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1C 224108665 IEWHXGQDKRYDSQ-HHHXNRCGSA-N 472.629 5.157 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 224114434 OCDWGMNHXJGMBV-QHCPKHFHSA-N 459.055 5.439 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 224193106 YKCMMRZQPXOYIB-AREMUKBSSA-N 497.466 6.092 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224193724 MTZKVVLIHVUCJY-HHHXNRCGSA-N 456.630 5.401 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccc(Cl)c(C)c1 224209272 GQGCZOPHVMLPKY-UHFFFAOYSA-N 468.956 5.338 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccccc1C(C)C 224235714 HDWIJHNOUSYGMS-UHFFFAOYSA-N 477.910 7.322 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 224280316 OAGFJZFCCBEDRE-VWLOTQADSA-N 452.664 5.403 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)c2ccccc2O1 224316468 VKAFIMVSFAAJLQ-XMMPIXPASA-N 478.614 5.324 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224383155 VRCJMINJKIAVLW-RRPNLBNLSA-N 488.056 7.604 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224409829 SIUQYXXFKHDICK-SFHVURJKSA-N 495.447 5.351 0 40 JKAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1C 224493288 LIWZWHDCKLVOTM-FGZHOGPDSA-N 485.451 5.086 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 224534792 UJOWQPVOKXHYNT-VWLOTQADSA-N 499.438 5.539 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1ccc(-c2ccccc2)cc1 224554916 IKEQXAXTEYUYOA-UHFFFAOYSA-N 492.402 7.890 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccccc2)c1C 224564594 CZIDPUFNETYPIT-SXOMAYOGSA-N 468.626 5.734 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 224580610 LAMZVEMANJJVCU-RPWUZVMVSA-N 461.974 6.181 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1c(Cl)cccc1Cl 224602674 FKESCCBQAHAVGQ-QHCPKHFHSA-N 477.432 5.411 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3C3CCCC3)cc2)cc1 224700406 BMQGHLQNEANGMP-URLMMPGGSA-N 494.664 7.276 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224702476 MXKQNDMYHPTRBS-OAQYLSRUSA-N 469.840 5.769 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 224870152 LTELFMXVARYQGK-QHCPKHFHSA-N 493.475 5.877 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O 224871889 LREXNDVIPDOBLD-UHFFFAOYSA-N 495.085 6.010 0 40 JKAB COc1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC1CCCCC1 224904594 IMUGAYSPJNELKO-KRWDZBQOSA-N 493.431 5.247 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)o2)cc1 224923885 FHDJONBXEDINFO-DHZHZOJOSA-N 493.607 5.879 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 225067428 PTFOYOAMOBLHIV-HSZRJFAPSA-N 491.459 5.937 0 40 JKAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c1C 225127960 RQIKPZMCLIRMIP-ZEQRLZLVSA-N 496.080 5.945 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(CC)c2C)cc1C 225155411 TVRNIANHSUAHRA-DQEYMECFSA-N 461.635 5.354 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225268410 KMCWHSIIOOHVKD-SSEXGKCCSA-N 498.667 5.771 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 225280418 BYLYINDLADDLHL-ZWKOTPCHSA-N 479.448 5.828 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225301160 KQQLHTHQXYOFRE-DLBZAZTESA-N 499.866 6.138 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 225302680 OTZDXTAQXBLOEK-CABCVRRESA-N 471.812 5.358 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 225334912 NKENIAGZDHJFAK-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 225345270 FZJFJJZJXVKOOO-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225450952 LLSNGZLASVTNOB-QFIPXVFZSA-N 481.489 5.603 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCN4C[C@H](C)C[C@@H](C)C4)cc3)CCCCC2)cc1 225559072 RHTGYTCCGBCPCA-DHIUTWEWSA-N 464.650 5.893 0 40 JKAB S=C(NCCCSCc1ccc(Cl)cc1)Nc1ccc(Br)c(Cl)c1 225609833 OFUVAEOUTFSTNE-UHFFFAOYSA-N 464.281 6.366 0 40 JKAB C[C@@H]1C[C@@H](C)CN(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)C1 225730268 FZQMESDUKQLBID-NHCUHLMSSA-N 465.707 5.870 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225937842 VADLBSHBAXXLAG-OALUTQOASA-N 487.117 5.479 0 40 JKAB C[C@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225989305 GUHHVGWCBVDJTL-KRWDZBQOSA-N 492.520 6.351 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(C)c1 226091975 JJQHUEXVKOAAMM-UHFFFAOYSA-N 491.429 6.474 0 40 JKAB COc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)c(OC)c1 252429295 WZVAZARWXKIWGK-WECRRDKDSA-N 489.593 5.842 0 40 JKAB C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@]12C 253589639 KASALCUNLBTNAA-KTPUWPHTSA-N 472.710 5.601 0 40 JKAB endogenous,in-man O=C(c1ccccc1Cn1cccn1)N1CCC[C@H](c2cccc(Oc3cccc(F)c3)n2)C1 257218288 DCNVQYVPCXXTST-NRFANRHFSA-N 456.521 5.278 0 40 JKAB CN(C)CCOc1ccc(C(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)cc1 257290181 QBXMMWXIJZPPIH-HSZRJFAPSA-N 486.538 5.403 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N(c3cc(C)cc(C)c3)S(C)(=O)=O)ccc21 408619811 NQMDNWLZMPJGJK-IBGZPJMESA-N 463.603 5.224 0 40 JKAB Cc1cc(NC(=O)COC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c(C)cc1Br 408646575 PSTPWGPZPBVHHP-LBPRGKRZSA-N 475.166 5.322 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc(C)c3)cc2)cc1 408666695 OSNJMGIRDZTJBW-UHFFFAOYSA-N 460.530 5.386 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 408675828 LABULYXZTOIIIX-UHFFFAOYSA-N 487.987 5.190 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408698218 MHIACJYYVDCHMD-UHFFFAOYSA-N 475.738 6.594 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2cccc(C)c2)cc1 408698483 QCMSJPGUTXFDIN-UHFFFAOYSA-N 491.389 5.965 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1ccccc1 408816965 ZKLGROPFBFYKIT-UHFFFAOYSA-N 480.009 6.389 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1c1ccccc1 408820871 ZZLGVYGGKZNHRB-STZFKDTASA-N 466.356 6.269 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2ccc(Cl)c(Cl)c2)cc1 409003933 MJJIAUNNTIZKGB-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc([C@H](C)Oc2ccc(Cl)cc2Cl)o1 409008234 WWQSNPWORCFQRD-NSHDSACASA-N 472.781 6.209 0 40 JKAB CC(C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C1=O 409021653 RWOGRDHCZSYOOF-WOJGMQOQSA-N 479.339 5.315 0 40 JKAB Cc1ccc(CN(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 409056792 ILRZBQHVFKGPMO-UHFFFAOYSA-N 498.648 5.415 0 40 JKAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2cc(Br)ccc21 409138123 YYNUSXUQXICLPZ-GRSHGNNSSA-N 485.359 5.208 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC 409164340 HDSPZDZYSTXGNB-JCMHNJIXSA-N 468.575 5.248 0 40 JKAB O=C(NCCSc1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409167049 IBYIHJLYBDSFBG-VAOGHPRRSA-N 454.639 6.505 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc(OC3CSC3)cc2)cc1 409168360 QSYNSBXTOFRSQQ-SSEXGKCCSA-N 492.644 6.855 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 409179563 RJUDIPKTLUHMFB-IBGZPJMESA-N 454.617 5.532 0 40 JKAB Clc1ccc(NCc2ccc(OCc3cccc4ccccc34)c(Br)c2)cc1Cl 409201662 XCXJJYDGBAFCHS-UHFFFAOYSA-N 487.224 8.100 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1c(Cl)cccc1Cl 409231627 DJKSDHWUNSYKIZ-UHFFFAOYSA-N 463.386 5.043 0 40 JKAB COc1cc(-c2nc3ccccc3s2)cc(Br)c1OC(=O)c1ccc(C)cc1 409254124 HUVFDBLFQZIQPO-UHFFFAOYSA-N 454.345 6.262 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O)c1ccc(Cl)cc1 409356600 GDIQMGAKVYJUDI-RGVLZGJSSA-N 458.322 6.173 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2C)c1 409382581 UKEYBXDCXWIMCM-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)O)CCc4ccccc4)ccc3O2)cc1 585264685 UHUWYEFVRLSJIB-HKBQPEDESA-N 485.624 5.906 0 40 JKAB CC(C)Oc1cc(Cl)ccc1-c1ccc(C(=O)O)c(COc2ccc(Cc3ccccc3)cc2)n1 585264912 BLSZLBFKQRETSR-UHFFFAOYSA-N 487.983 7.057 0 40 JKAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)C1(c2ccccc2F)CCCC1 643567456 ZZWGHEUONYLQMG-RUZDIDTESA-N 480.624 5.436 0 40 JKAB Cc1c(C(=O)O)cc(-c2cc(Br)ccc2OC(F)(F)F)n1CC1CCCCC1 1857524067 INDFMVADKKBSSU-UHFFFAOYSA-N 460.290 6.403 0 40 JKAB Cc1ccc2c(c1)c1c3n2CCN(C(=O)c2c(-c4c(F)cccc4Cl)noc2C)[C@H]3CCC1 719297 LWYXBRIFCPXHIO-NRFANRHFSA-N 463.940 6.239 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3C)[C@H]2c2ccc(C(=O)OC)cc2)cc1 720685 OUAFAMQEINXCCT-RPWUZVMVSA-N 493.943 5.147 0 40 JKAB COc1ccc(N(C)C(=S)Oc2ccc(C(=O)Nc3ccccc3Br)cc2)cc1 819706 OKLYHSKFUCNKGO-UHFFFAOYSA-N 471.376 5.510 0 40 JKAB CC(C)[C@H]1Cc2c(sc3nc(SCC(=O)Nc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 986158 LZBZNDOXGZSHFC-HXUWFJFHSA-N 491.638 5.275 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Br)nnc2-c2ccccc2O)cc1 1223794 ULADSIDPGDHELZ-UHFFFAOYSA-N 495.402 5.442 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2ccccc2OC)N2CCOCC2)cc1 1236170 XLPCZLIXMNIMDM-DEOSSOPVSA-N 466.603 5.056 0 40 JKAB O=C(NCc1ccc(F)cc1)[C@H](c1cccs1)N(C(=O)c1ccco1)c1cccc2ccccc12 1353833 WRQUQCMNCWXQOZ-SANMLTNESA-N 484.552 6.338 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cc1ccsc1 1364920 FHWSTQHNIURNMN-XMMPIXPASA-N 470.635 5.710 0 40 JKAB COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccco4)=NN32)cc1Br 1407913 CCSRSYCZFLHYJL-JTSKRJEESA-N 455.308 5.302 0 40 JKAB c1ccc2c(-c3cnc(-c4ccc(-c5ncc(-c6cccc7ccccc67)o5)cc4)o3)cccc2c1 1710745 YPPPYJOLMPUDCM-UHFFFAOYSA-N 464.524 8.637 0 40 JKAB Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(O[C@H](C)C(=O)OCC(C)C)ccc3c2=O)c1 1770187 BRYITVURGZHAAN-MRXNPFEDSA-N 478.463 6.187 0 40 JKAB O=C(Oc1c(Br)cc(Br)c2cccnc12)N(c1ccccc1)c1ccccc1 1792710 VKFNANMLZCWWRG-UHFFFAOYSA-N 498.174 7.097 0 40 JKAB O=C(Sc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)N1c2ccccc2Sc2ccccc21 1834132 AKFUGYVDZFNUQB-UHFFFAOYSA-N 498.032 8.465 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2c1 1863053 ULGZTXUKYLKYLU-QGZVFWFLSA-N 461.005 8.212 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc(-c2cccc(Cl)c2)o1 2056993 QQBPOSJRJKROIW-UHFFFAOYSA-N 464.908 7.814 0 40 JKAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N32)cc1 2094754 RBRCCZAOWVKESV-RBJSKKJNSA-N 493.563 5.545 0 40 JKAB biogenic CC(C)c1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3n2)cc1 2108224 ZAZHKLRGOKGDAQ-UHFFFAOYSA-N 470.016 6.641 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O 2230756 QIDJSGGWFCVKET-QFIPXVFZSA-N 470.506 5.175 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C(C)(C)C)C3 2277211 GDJRAASOJJERMZ-GOSISDBHSA-N 498.714 6.424 0 40 JKAB CCCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1 2413590 DWVCNCPDTZERQI-UHFFFAOYSA-N 482.587 5.193 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(Cl)cc1 2446757 JPHLCMAYOLNXHG-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2453049 GEQRVWSINRLBOP-UHFFFAOYSA-N 484.669 6.888 0 40 JKAB Cc1cc(C)n2c(S[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3)nnc2n1 2621213 BPFNJHNFXGZHEM-SFHVURJKSA-N 457.481 5.232 0 40 JKAB O=c1c2c(nc(SCc3cccc(C(F)(F)F)c3)n1-c1ccc(Br)cc1)CCS2 2720050 UWIBOHPXAUUFKY-UHFFFAOYSA-N 499.377 5.954 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)c1C 2720627 GISNNKXWWUFLLM-UHFFFAOYSA-N 454.555 5.215 0 40 JKAB COc1cccc(Oc2coc3cc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc3c2=O)c1 3195289 FYFOCAYPRLPINV-NRFANRHFSA-N 497.544 5.439 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3cccc(Br)c3)c3ccccc3n2)cc(OC)c1OC 3272047 CRBCMKHYRZCASS-UHFFFAOYSA-N 493.357 5.942 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)CCC4)n2Cc2ccco2)cc1 3302336 KQOMCIDJEDZIDD-UHFFFAOYSA-N 486.641 6.103 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3cccs3)c3cccs3)cc2)cc1 3307225 PAGYNKAZAGEIAA-CJLVFECKSA-N 496.635 5.798 0 40 JKAB COc1ccc(NC(=O)COC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)cc1OC 3324057 NHVKGKHUUFGVLB-FYJGNVAPSA-N 469.896 5.219 0 40 JKAB Cc1ccc(OCCOc2ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C)oc3c2)cc1 3326277 GYIGILCNTRRFCD-UHFFFAOYSA-N 478.544 7.327 0 40 JKAB CCc1ccc(C(=O)c2sc(Nc3ccccc3F)c(C(=O)Nc3ccccc3Cl)c2N)cc1 3373353 KHIIQYOKUMVSGY-UHFFFAOYSA-N 493.991 6.912 0 40 JKAB CCOC(=O)c1ccc(-c2ccc([C@H]3Nc4ccccc4C(=O)N3c3ccc(OC)cc3)o2)cc1 3383085 BTESNNONRYNCCR-SANMLTNESA-N 468.509 5.903 0 40 JKAB CCCCOP(=O)(OCCCC)OC(=C(Cl)Cl)P(=O)(OCCCC)OCCCC 5217509 NWDUFKXWAKCCLM-UHFFFAOYSA-N 497.333 8.175 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc4ccccc34)n2-c2ccccc2)cc1 6245186 IXWZCDUKDFUZLE-UHFFFAOYSA-N 450.567 6.127 0 40 JKAB Cc1cc(OCCn2c([C@H]3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)ccc1Cl 8587011 SZYFVJMGLCQSKY-FQEVSTJZSA-N 477.967 5.732 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2cc(C)ccc2C)CC1=O 8755340 XOZGNNPLBVQPIZ-DEOSSOPVSA-N 467.613 6.205 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC 8846245 IKKAPHCVNBXJIM-VWLOTQADSA-N 470.525 5.039 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)ccc3o2)cc1OC 8904003 UEOQEJZARNLLLU-UHFFFAOYSA-N 497.960 5.301 0 40 JKAB COc1cc(CN2C(=O)N(c3ccccc3)[C@@H](N(O)C(=O)Nc3ccccc3)C2(C)C)cc(OC)c1 8926054 BNPCXNOODBZSFG-DEOSSOPVSA-N 490.560 5.174 0 40 JKAB Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(Cl)cc2)cc1 9065054 MRNRNLAECNKBEX-UNMCSNQZSA-N 464.179 7.543 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cc(Cl)ccc2C)cc2ccccc2c1Br 9142435 PSLHHKYMHRMLRB-UHFFFAOYSA-N 463.784 5.700 0 40 JKAB CC(=O)C1=NN(c2ccccc2C)[C@@]2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12 9232773 DTKXJWXSBZBTTJ-PMERELPUSA-N 492.669 7.300 0 40 JKAB COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccc(C)cc3)C[C@H]21 9233347 BUTKOIZGNNHAIB-AREMUKBSSA-N 453.586 5.539 0 40 JKAB O=C1S/C(=C/c2ccc(I)o2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 9233360 ZSXTXRWEAAHKNJ-WUXMJOGZSA-N 480.110 5.428 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9412006 IPGGWUXIFGQLAD-UHFFFAOYSA-N 462.531 5.380 0 40 JKAB O=c1/c(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2nc(-c3cccc(Cl)c3)nn12 9459472 VXGKBNLYXVFMMC-WQRHYEAKSA-N 473.863 5.298 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1 9572440 UGXBOAQMZDLTFF-UHFFFAOYSA-N 474.348 5.506 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1ccc(Cl)cc1)Nc1ccc(Br)cc1 9599230 HGDKDIORCBNTPF-UHFFFAOYSA-N 490.854 6.336 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cccn(OCc5ccc(F)cc5)c4=O)cc3)sc2c1 9599673 XQPLOJVXBAJHBL-UHFFFAOYSA-N 485.540 5.454 0 40 JKAB Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)N[C@H](CCCc1ccccc1)c1ccccc1 9636886 GGNMGQHGQAUHCP-HHHXNRCGSA-N 471.576 5.426 0 40 JKAB CN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1 9643096 NRJZFXKFISJGRL-UHFFFAOYSA-N 497.418 5.100 0 40 JKAB COc1ccc([C@@H](NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)c2ccccc2)cc1 9817960 YIKBJOFIHBUJTA-QHCPKHFHSA-N 476.627 5.348 0 40 JKAB Cc1csc(SCc2c(C(=O)Nc3ccccc3N3CCOCC3)oc3ccccc23)n1 9909340 PCMMZBZCRPTHCY-UHFFFAOYSA-N 465.600 5.579 0 40 JKAB O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)Nc1c(Cl)cccc1C(F)(F)F 9963388 RFUBPZHOZQPFLT-UHFFFAOYSA-N 461.050 6.115 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 10111827 ZKJVEPQTCPYUTE-FQEVSTJZSA-N 499.076 6.019 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(-c5ccccc5)o4)cc3)nc2c1 10119789 YPFLHLBYAKBNKJ-UHFFFAOYSA-N 487.353 7.332 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)c4ccc(Br)cc4)ccc23)cc1 10212901 BIOCQZUOJVVSHP-UHFFFAOYSA-N 479.326 5.801 0 40 JKAB CCCN(CCC)c1ccc(C(=S)N2CCN(C(=S)c3ccc(N(C)C)cc3)CC2)cc1 10381695 ZZWVRUJURDRAHL-UHFFFAOYSA-N 468.736 5.048 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CCOc2cc(C)ccc2C)CC1=O 12062071 AMUOXVKACLTVMH-FQEVSTJZSA-N 490.003 5.915 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2ccco2)cc1OC 12478915 KAPVMGRSRCFRPT-MHZLTWQESA-N 490.600 5.172 0 40 JKAB O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1ccc2ncsc2c1 12549882 IHGFBLVEHVIYOG-UHFFFAOYSA-N 478.382 5.656 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(C3CC3)n2-c2ccccc2)cs1)c1c(F)cccc1F 12597508 KUMPUHMONJSUHU-UHFFFAOYSA-N 483.569 5.856 0 40 JKAB COc1ccc(CNC(=S)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 12634675 YEVIRDULUPTGAL-OAQYLSRUSA-N 450.007 5.626 0 40 JKAB CC[C@@H](c1nnc(SCc2cc3ccccc3nc2Cl)n1Cc1ccccc1)N(C)C 12683191 KNBAXBSOPCBTJO-NRFANRHFSA-N 452.027 5.833 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)Nc2cccc(Cl)c2)cc1 12705215 WEQRYNJEIKYTQJ-UHFFFAOYSA-N 459.977 6.341 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1cc2ccccc2oc1=O 12756813 SESSJWXRIBYRDN-UHFFFAOYSA-N 469.928 5.571 0 40 JKAB O=c1c2ccccc2nc(SCCCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1C1CC1 12768914 NJENIRHHTAXDRP-UHFFFAOYSA-N 472.492 5.525 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N[C@H](c1ccccc1)c1cccs1 12906484 WGCMPERIFQRLDA-XMMPIXPASA-N 481.639 5.518 0 40 JKAB CCOc1ccc(NC(=O)Cc2coc3cc(C)c(C(C)C)cc23)cc1S(=O)(=O)N1CCCC1 12940606 IMYAGZXWSLUZCP-UHFFFAOYSA-N 484.618 5.229 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC(c2nc3ccccc3s2)CC1 12998774 JTUMWYUPDFSHQQ-HXUWFJFHSA-N 488.078 5.207 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1 13024949 FWCKQKGCKOVFHM-XMMPIXPASA-N 479.964 5.338 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(OC)c2)cc1 13025526 GNQKPSQEJNUKLM-RUZDIDTESA-N 462.546 5.134 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 13098891 QWDBVRGWNDODBY-UHFFFAOYSA-N 461.296 5.465 0 40 JKAB CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)C)[C@@]2(C)CCC(=O)C[C@]12O 13407571 PXFRNYUNPMSUHK-OGNOPKQFSA-N 460.699 6.333 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13498261 GJQPMMYQLQAWMP-AREMUKBSSA-N 462.615 5.441 0 40 JKAB Cc1cccc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c12 13500422 XARSGLCPYRZQND-RUZDIDTESA-N 474.609 5.321 0 40 JKAB COc1ccc(CN(CC[C@]2(Cc3ccccc3)C[C@H](C)N(C)C[C@@H]2C)C(C)=O)cc1OC 13511587 QMYJRGWDZJUCJC-RXYILKCJSA-N 452.639 5.032 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CC[C@H](c1ccccc1)C2)c1ccc(-c2ccccc2)cc1 13575353 AHOAPCQJEYKAMV-MHZLTWQESA-N 497.594 7.214 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)ccc1Cl 13672005 AWUFKZINBCKSGO-GOSISDBHSA-N 485.049 6.238 0 40 JKAB C[C@@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 13870572 XORGYJCIQHAVPC-LLVKDONJSA-N 471.797 5.646 0 40 JKAB Cc1ccc(Cn2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)cc1 13960575 XCUGZSYLUJLXBG-UHFFFAOYSA-N 482.219 7.099 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccc(Cl)cc1Cl 14070155 XPHRSGMCAWXIRV-UHFFFAOYSA-N 455.798 5.964 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN[C@H](C)c2ccc(-c3ccccc3)cc2)cc1 14138662 WBEPZIWAKIORLO-OAQYLSRUSA-N 479.580 5.904 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C(C)C)C(C)C)n2C2CCCCC2)cc1OC 14140627 IUIONBLLJLOICH-UHFFFAOYSA-N 460.644 5.205 0 40 JKAB CCc1ccc(N(CC(=O)NCCSCc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 14153773 VYELTDQIHSGVJC-UHFFFAOYSA-N 496.698 5.111 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3cccc(OC(C)C)c3)CC2)cc1 14291219 NGQDLUCISOEKAX-UHFFFAOYSA-N 492.019 5.650 0 40 JKAB O=C(CNC(=O)C1CCCCC1)O[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 15183869 IPLJUDDLITYPSC-NRFANRHFSA-N 496.913 5.278 0 40 JKAB Cc1ccc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1 15911196 DPPCAEZUNITNNJ-UHFFFAOYSA-N 474.630 6.397 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Cl)c4)c3)nc2c1 16611193 FBTMYOQMMDLQKA-HNNXBMFYSA-N 463.990 6.789 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2ccco2)cc1 16789585 AEEPFWAQNVBPKR-UHFFFAOYSA-N 452.511 5.104 0 40 JKAB Cc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 17011899 JRSBKDORBRMUBB-UHFFFAOYSA-N 497.868 5.234 0 40 JKAB CC(C)(C)[C@H]1CC[C@H]2c3c([nH]c4ccccc34)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3[C@@H]2C1 17253573 CPQWLSMXDCOCJE-NIQVJZJISA-N 461.005 6.654 0 40 JKAB CCOC(=O)c1oc2ccccc2c1N/C=C1/C(=O)N(c2ccc(C)cc2)C(=O)c2ccccc21 18067022 JUSIPXPHBJVJGR-CJLVFECKSA-N 466.493 5.558 0 40 JKAB CCCC[C@@](CC)(CCCNC(=O)c1cccc(Cl)c1)CNC(=O)c1cccc(Cl)c1 19691106 BJWSIAHLKLNBED-VWLOTQADSA-N 463.449 6.520 0 40 JKAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 20017090 YKGVTFCHXDEBMB-UHFFFAOYSA-N 480.483 5.037 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cc(-c2ccc(CO)o2)ccc1Cl 20151123 RGUIOLPHBCXMBK-XBXARRHUSA-N 488.754 7.311 0 40 JKAB CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3ccc(F)cc3Cl)c2=O)cc1 20151657 YTRLFHPHCRGSLL-UHFFFAOYSA-N 458.942 5.070 0 40 JKAB O=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(-c2ccccc2)cc1 20152199 FEZCCLQRHUQBFG-UHFFFAOYSA-N 462.958 5.886 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccc(F)c(Cl)c4)o3)sc2c1 20411828 ZIANHVKBHCZDCN-UHFFFAOYSA-N 458.898 6.166 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3cc(C)ccc3OC)nnc2c1-c1cccc2ccccc12 20672820 NQLCBAFCUOULBX-UHFFFAOYSA-N 451.530 5.385 0 40 JKAB CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3c(C)cccc3C)c2=O)OCCO4)cc1 20940354 BFRGFGXVIRGXKE-UHFFFAOYSA-N 497.595 5.203 0 40 JKAB O=C(c1cc(-c2ccccc2)nc2ccccc12)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@H]1c1ccco1 21487123 HMGSNVGQWOJKBK-XTNZXHBQSA-N 499.570 7.525 0 40 JKAB O=C(OCc1nc2ccsc2c(=O)[nH]1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 21981530 CEMADEQWFFBTGT-UHFFFAOYSA-N 453.932 5.272 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1 22571653 TWNIAMSJUJCRKI-QGZVFWFLSA-N 462.977 7.296 0 40 JKAB COC(=O)CCSc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3 25391126 NGMXPJWIONQYQM-UHFFFAOYSA-N 451.038 5.781 0 40 JKAB Oc1nc(SCc2ccccc2)n[n+]2c1-c1ccccc1N[C@@H]2c1cccc(Br)c1 27825136 ORGVOXJAHGQXCN-NRFANRHFSA-O 478.395 5.164 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(Br)cc3C(F)(F)F)cc2)n1 27970451 RJODDAJZMHSTKY-UHFFFAOYSA-N 452.274 5.582 0 40 JKAB Cc1c(C(=O)NC[C@H](c2ccc(C(C)(C)C)cc2)N(C)C)oc2cc(Br)ccc12 28290342 YUYDHLUZISRMDR-HXUWFJFHSA-N 457.412 5.834 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OCc1ccccc1Cl 33704229 FGQBRLJQIXNJRD-JAIQZWGSSA-N 454.309 5.926 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccc(Cl)cc1 33760318 OIMLNFFPXAGAKY-UHFFFAOYSA-N 475.770 5.741 0 40 JKAB CCc1ccccc1N1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S 35039711 HSVYIEJBDMIPMN-NDENLUEZSA-N 460.407 7.222 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 35240020 OBCWQCKQMJBNGR-GOSISDBHSA-N 464.606 6.851 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2c(C)noc2-c2ccccc2)cc1 35671389 HJXCGGLFFVVDTP-UHFFFAOYSA-N 467.481 5.909 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccccc2O)c(C)c1 38173645 ZEXURUASAMSHQD-UHFFFAOYSA-N 499.423 6.294 0 40 JKAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccc(Oc5ccccc5)cc4)cnc23)cc1 38487114 QEBQEYNZGLARLO-UHFFFAOYSA-N 483.549 5.565 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3F)CC2)cc1 39757608 BNXFIGXDERRLSE-UHFFFAOYSA-N 495.620 5.094 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N(C)[C@@H](C)c2ccccc2)n1C1CCCCC1 39972316 RPYKDHWXBXDHDI-IBGZPJMESA-N 464.635 5.771 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 41019128 ZVTQANVKJWDMIE-UHFFFAOYSA-N 486.015 5.861 0 40 JKAB CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccco1)[C@]21C(=O)Nc2ccccc21 43727089 LGTRHQZPAVTYED-DNHJLFCISA-N 480.564 5.258 0 40 JKAB CCN(c1ccc2sc(C(=O)N[C@H](C)c3ccccc3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073645 SWMSWVKZCCLFFH-GOSISDBHSA-N 494.638 5.616 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2C)cc1Cl 57315878 CDULPLJVBGWADD-UHFFFAOYSA-N 457.939 5.019 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)c3)nn12 57316967 VYUQXOLYLVSXCC-ACCUITESSA-N 475.961 5.981 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317311 NUCNTWIGHOFRHL-DUXPYHPUSA-N 467.677 5.565 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1 57472636 LMHBKJNXVDUCQF-UHFFFAOYSA-N 463.990 5.391 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1cccc(Cl)c1 57487801 KEPWIDMJCWJTTM-UHFFFAOYSA-N 462.383 5.485 0 40 JKAB O=C(CNc1ccc(OC(F)F)cc1)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 57529675 RINGWXVUZPZAGX-IBGZPJMESA-N 451.429 5.417 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c(OC)c1 59294232 BLGBCXHCCXHUAP-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N(C)CCCCCc2cc(-c3ccccc3)n[nH]2)c1 59334999 VOROZHTYNXOBPD-UHFFFAOYSA-N 472.589 5.746 0 40 JKAB Cc1ccc([C@@]2(C)CC(C)(C)N(C(=O)COc3ccc4ccccc4c3)c3ccc(C)cc32)cc1 59428086 PLXWUSVFRAYFPD-JGCGQSQUSA-N 463.621 7.357 0 40 JKAB O=C(CSc1ccc(-c2cccc(Br)c2)nn1)c1ccc(Br)cc1 67206903 JMZNOGQSCLDESE-UHFFFAOYSA-N 464.182 5.644 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4cc(Cl)c(OC)cc4OC)nccn3n2)cc1 67290433 PAIKJMQLOIZEHE-UHFFFAOYSA-N 498.992 5.196 0 40 JKAB CC1=C[C@@H](CNC(=O)CC2(CC(=O)O)CCCC2)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(F)cc2[nH]1 72320929 HEECRNAFWPZGGI-ONTIZHBOSA-N 483.628 5.641 0 40 JKAB biogenic,in-vitro COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccc(Cl)cc3)C2)c(OC)c1 95945337 YTIFFMSUYWVNPS-GOSISDBHSA-N 489.753 5.704 0 40 JKAB O=C(/C=C/c1cccs1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 96398792 YIBDAZBLSVXIOG-LGIMURDISA-N 493.459 7.891 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C2/N=C(c3cc(C)cc(C)c3)OC2=O)cs1 97987518 HISLGFIDUDRHAU-RGVLZGJSSA-N 451.935 5.442 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)c4ccccc4)[C@@H](c4ccc(C)cc4)C3=C(O)C2)cc1 100425975 LJABPVSFBBLPGX-CMVGPNDKSA-N 498.626 8.167 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4cccc(F)c4)C3=C(O)C2)cc1 100429703 MDJPGTGLJLUWEZ-PIIWDFAUSA-N 456.517 6.404 0 40 JKAB Cc1ccccc1C1[C@H]2C(Cl)(Cl)[C@]2(c2ccccc2)O[C@@]2(c3ccccc3)[C@@H]1C2(Cl)Cl 100558471 YHVRYBGHWQMKOI-WKDHVHLZSA-N 490.257 7.507 0 40 JKAB CCOc1ccc(NC2=C[C@@H](c3ccc(C(C)C)cc3)N(c3ccc(OCC)cc3)C2=O)cc1 103753851 WGXGBYDQLJGYCR-NDEPHWFRSA-N 456.586 6.691 0 40 JKAB COc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4cccc(Cl)c4)[C@@]2(C)Oc2ccccc23)cc1 104785709 XVJVMOQETDEOBP-SLSDLSHTSA-N 479.989 5.148 0 40 JKAB CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1Br 106680527 CMMAMNCQPUSTFX-YBEGLDIGSA-N 497.208 5.847 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1Cc1ccc(Cl)cc1 106688581 OAOOYZHILKATCU-OYKKKHCWSA-N 458.970 6.580 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H](C)[C@]2(Br)C(C)=O)C1 118918419 UZRDIAJZUXAVEP-QIKFHYIKSA-N 453.461 5.930 0 40 JKAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Cl 138845228 CHJRYKKIBVMDGQ-UHFFFAOYSA-N 480.948 5.731 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C(=O)N1Cc1ccc(F)cc1Cl 215141642 QMZDKGCTDHFPJN-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)c2ccccc2)cc1 216440903 LZUGAOCRWDQLRV-NDEPHWFRSA-N 484.621 5.932 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 222698784 YSJMEFACIOLSLG-MUUNZHRXSA-N 491.075 5.912 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 222786252 MGWGNORFRMYKEX-UHFFFAOYSA-N 484.990 5.220 0 40 JKAB C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222850545 XHHYYQSKKPGCBX-SFHVURJKSA-N 471.384 5.106 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 223133392 COHSLYZWPWRQMB-AREMUKBSSA-N 460.643 5.253 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 223147020 CIEXMNLKBNNOKH-MRXNPFEDSA-N 485.452 5.699 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 223175455 GDUKNYKBWSPDDH-OAQYLSRUSA-N 481.489 5.949 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 223179024 CPXOFDBAWKSAPP-XMMPIXPASA-N 499.438 5.457 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 223179802 FYEDSZKVBNYPHW-IBGZPJMESA-N 452.982 5.206 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)ccc2C)cc1C 223182354 IJNPVJPXHKOKDR-FQEVSTJZSA-N 462.615 5.392 0 40 JKAB Cc1ccc([C@H](NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)c2ccccc2)cc1 223230448 HBMUADGXHFRJBJ-HHHXNRCGSA-N 464.631 5.064 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 223499004 UFWYRJRGEIROFO-JOCHJYFZSA-N 495.516 6.506 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C)cc1 223572628 WOFQDKGUNFVQEH-NEKDWFFYSA-N 491.075 6.136 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 223597042 HXCLFPIHVCOEMY-FIPFOOKPSA-N 491.075 6.054 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1)S(C)(=O)=O 223644617 DYCFLQMEQGSRSS-UHFFFAOYSA-N 491.440 5.506 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1ccncc1 223886535 BMNMAQWETZTAEW-KAYWLYCHSA-N 482.657 5.186 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-c1cccnc1 223888017 KGQZFFROTKQQIJ-IZZNHLLZSA-N 468.630 5.127 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 223904737 SQXNTKUZPNVQIA-KRWDZBQOSA-N 479.473 5.952 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223905399 FLACIWSKONIODM-RRPNLBNLSA-N 482.657 5.181 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(Cl)cc1 223962604 JTBXAMJMKMSULU-KRWDZBQOSA-N 495.845 5.205 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)ccc1NC(=O)C(C)C 224082396 VEDMSCPKVBTPKP-CLJLJLNGSA-N 496.640 5.347 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 224349260 PYQJFKHVHCISOC-DQEYMECFSA-N 494.447 7.388 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 224357145 SFGYJPUVDVSHJZ-KRWDZBQOSA-N 491.440 5.629 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1Cl 224439856 FFCHWBZYTQEUDR-FQEVSTJZSA-N 487.880 5.824 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224445543 ASTLQSOMYXRGAX-HHHXNRCGSA-N 490.619 5.376 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccccc1Cl 224481890 MTSVLBSLWUYGKU-UHFFFAOYSA-N 499.438 6.242 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C2CCCC2)N1c1ccc(Br)cc1 224491193 COLSTIRVBNHRLA-FCHUYYIVSA-N 467.436 5.938 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224552063 ZIWHEKULEQFDQX-NRFANRHFSA-N 483.461 5.179 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 224596206 FQLKWVRRBHPPFS-HSZRJFAPSA-N 479.061 5.600 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)S(C)(=O)=O)cc1 224646080 IMZLBJWMCJSSAF-UHFFFAOYSA-N 470.594 5.465 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1CSc1ccccc1 224656783 SHSJHCACRWRGPP-UHFFFAOYSA-N 471.647 7.781 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)c1ccc2ccccc2c1 224690278 AUYOBFYULNDYLJ-UHFFFAOYSA-N 450.604 5.116 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cc(C)n(C(C)C)c3C)cc2)cc1 224701600 ZOGVSBJHYXSJSV-URLMMPGGSA-N 496.680 7.359 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224809661 VPNLAYNKUXHKEX-PMERELPUSA-N 498.711 6.390 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224902211 FWJSJHRQCZFOIT-SANMLTNESA-N 463.021 5.356 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 224954155 AFHMLUYJRIZVFX-UHFFFAOYSA-N 477.630 5.655 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 225036702 KFCCOFXFJWQTCI-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 225259599 SSCISZNHECOTNL-FQEVSTJZSA-N 495.461 5.869 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225351794 RLXGUNOWZATITH-DEOSSOPVSA-N 491.459 5.801 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)CCc1c(Cl)cccc1Cl 225360703 TWLRBBIHEHFKAJ-UHFFFAOYSA-N 450.749 7.019 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Cl)s2)N1c1ccc(OC2CCCC2)cc1 225361438 ZXBOFQUXTWJBKU-YADHBBJMSA-N 456.036 6.295 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 225391341 LRMWBLNCCVLRHT-MUUNZHRXSA-N 472.604 5.457 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225410617 ZTYLSGURCZRBCX-RUZDIDTESA-N 452.639 5.259 0 40 JKAB CC1CCN(CCCOc2ccc(NC(=O)C3(c4ccccc4F)CCOCC3)cc2)CC1 225571937 KQAAVCLSKLMILH-UHFFFAOYSA-N 454.586 5.013 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 225609140 QKSRQWXYVOBHTL-QGZVFWFLSA-N 465.421 5.438 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225628647 YEDFHEFKJZLFPB-CJFMBICVSA-N 471.085 6.292 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(C(C)C)c1C 225684421 DZDSTJMWFIXHGN-UIOOFZCWSA-N 475.662 5.391 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 225743556 KLUTYYCBVGGVHU-ZHRRBRCNSA-N 499.479 6.088 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225798707 XQGXNOSLSVLKOZ-UHFFFAOYSA-N 479.410 5.527 0 40 JKAB C[C@H](C(=O)OCCCCCC(=O)OCCCCCC(=O)O)c1cccc(C(=O)c2ccccc2)c1 252007377 POINWAAFQADCEZ-NRFANRHFSA-N 482.573 5.313 0 40 JKAB C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)/C(=C\c3cccc(Br)c3)C[C@H]12 253499653 HBGRYFKULLZJCF-PXMDBCDUSA-N 457.452 6.127 0 40 JKAB biogenic O=C(C[C@H]1CN(C(=O)c2cccc(Cl)c2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1 257324441 WORXONXMCUJGPD-CVDCTZTESA-N 475.416 5.306 0 40 JKAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4ccnc(Cc5ccccc5)c4)C3)o2)cc1 257330009 XMKAMXAXGONDQN-DEOSSOPVSA-N 467.569 5.280 0 40 JKAB COc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 260710236 FERHKZZWKQDWMN-GOSISDBHSA-N 488.101 5.706 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc2C)c1 408548437 RPTCQCHVIYKIHR-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccccc1 408552744 NLNZBFRVXPPOHE-OAHLLOKOSA-N 479.385 5.050 0 40 JKAB COc1c(Br)cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1Br 408557610 PKRKJQNCPXJVME-INIZCTEOSA-N 477.605 5.652 0 40 JKAB Cc1cccc(NC(=O)COc2cccc(CNc3ccc(Br)c(Cl)c3)c2)c1 408557913 PKGGGGNHMDYJQE-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(C)cc1 408557986 RFJZGCNWAHKSOB-XMMPIXPASA-N 474.409 6.668 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1 408572264 HUHIUSPKVUWCPD-DTQAZKPQSA-N 465.538 5.207 0 40 JKAB Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl 408593149 LRWSFXHKNZZDDB-FQEVSTJZSA-N 497.831 5.484 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408607843 QPJQNGXKOFGIAY-RUZDIDTESA-N 488.634 5.366 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc(Br)c1OCC 408625116 WVNRABJPSQOOIA-UHFFFAOYSA-N 470.363 6.600 0 40 JKAB O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)Nc1cc(Cl)ccc1Cl 408628066 SMDXDOUYPXNBJW-UHFFFAOYSA-N 467.761 5.461 0 40 JKAB CCc1nc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)O)n[nH]1 408632219 OTXJRNCKKNKKJT-NVMNQCDNSA-N 480.373 5.479 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)Nc1ccccc1Cl 408637083 XEMVNFNBZXKODR-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 408695941 VXLHJVGFNPCQND-OAQYLSRUSA-N 476.957 5.384 0 40 JKAB O=C(Nc1ccccc1Cl)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408696533 ALURTBWWDWPOAP-UHFFFAOYSA-N 478.166 6.800 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nn2-c2ccccc2)c1 408697327 JBPRPILVVDWCCR-UHFFFAOYSA-N 473.532 5.949 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3CC)C(=O)[C@H]12 408720383 MKWLVKJTBORMMD-VTVDOTNSSA-N 489.615 6.355 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)S1 408813318 MXFMFVOLRQROMO-UHFFFAOYSA-N 486.016 7.144 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 408826525 DRTFXISVLAYLOU-UHFFFAOYSA-N 454.401 5.246 0 40 JKAB COc1cccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2sc3ccccc3c2Cl)c1 408837988 BCWMYQMJMSFRSD-UHFFFAOYSA-N 476.941 5.464 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1cccc(Cl)c1 408922990 DHMISFAOCDCLTA-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 409003067 CUWXVAVTOIHYDB-UHFFFAOYSA-N 497.831 5.154 0 40 JKAB CCc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 409025635 VINGREYZJBPTPS-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)ccc1OCc1ccc(Cl)c(Cl)c1 409031200 GSZZIMCARCVSQY-WQRHYEAKSA-N 465.402 5.391 0 40 JKAB CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)N(C)C1=S 409031766 AZMKVNQWXHAGCO-YVLHZVERSA-N 495.826 5.110 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(F)cc4)c(OC)c3)N(C)C2=S)cc1 409042919 LNZWAOSUJUWCSX-HAHDFKILSA-N 492.572 5.416 0 40 JKAB CC(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409051422 CIQROTBSYBDHFW-JPINRCQOSA-O 481.403 5.133 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC 409055613 ZXXGKQAYFACNOC-JAIQZWGSSA-N 476.392 5.791 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c2ccccc21)NCc1ccco1 409131414 XWNSBKNZZOXDNO-UUYOSTAYSA-N 491.956 5.445 0 40 JKAB C[C@@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1C 409152099 DJAGMSZMAOEVAP-OAHLLOKOSA-N 452.967 5.493 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c(Br)c1 409174453 UHNKCLFQKCZCJS-WQRHYEAKSA-N 457.711 5.768 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc(Cl)c1OCC 409180737 ZMBILMTZCIWGOG-DEDYPNTBSA-N 488.993 5.375 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O 409214760 YOVBLXNBVKSGGN-WORIPGKHSA-N 475.566 5.797 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2OCC)C1=O 409218079 SLZQNCYVAZOVFT-ZMOGYAJESA-N 497.657 5.933 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc(C)cc3Br)o2)C1=O 409238169 CPJUVXPMPKCQIR-VAKHEIKFSA-N 464.337 5.005 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O)Nc1cccc(F)c1 409241618 KMZRNCWLMFITEE-CIAFOILYSA-N 498.988 6.305 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2Cl)n1CC 409343016 HGPHTNHZMOJHJR-INIZCTEOSA-N 486.041 5.044 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)o1 409343957 FZCUNCNKWBXPEQ-UHFFFAOYSA-N 472.781 5.956 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2CC)cc1 409366394 RAGYVLHWLIBKHO-UHFFFAOYSA-N 489.439 5.241 0 40 JKAB Cc1c(C(=O)N2CC[C@@H](Cc3cccc4cccnc34)C2)cccc1-c1ccc(OC(F)(F)F)cc1 585294126 POQBCEKDSJQPCR-FQEVSTJZSA-N 490.525 6.814 0 40 JKAB Cc1nccn1-c1ccc(CN2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)cc1 643562375 RAWDNHMIRXRREX-HSZRJFAPSA-N 486.660 5.073 0 40 JKAB Cc1ccccc1CCNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC1CC1)CCCCCO2 643579994 HZOQYMPPPIQORO-UHFFFAOYSA-N 496.695 6.333 0 40 JKAB COc1ccc(CN2CCC[C@](COc3ccc(C)cc3)(OC)CC2)cc1OCCCn1ccnc1 2037928552 PZQWHFNRBJGWFW-LJAQVGFWSA-N 493.648 5.119 0 40 JKAB CC(=O)c1cccc(NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1 639705 ZNCVFAHQNYPSFA-UHFFFAOYSA-N 484.577 5.537 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc2c1CC[C@H](CC)C2 652881 APJOTDDMOFPBHS-LBPRGKRZSA-N 453.507 5.302 0 40 JKAB CCC(=O)Nc1ccc2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)sc2c1 780269 SCVIRMOGXZBXGH-UHFFFAOYSA-N 461.612 5.643 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 868908 UROKGZMMFTZXBV-UHFFFAOYSA-N 456.951 5.238 0 40 JKAB Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4ccc(Oc5ccccc5)cc4)nnc12)OCCO3 877426 SMTVGSBSCBLHPQ-UHFFFAOYSA-N 498.564 5.485 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C2=O 952531 JEZJLGMLLDVJLB-UHFFFAOYSA-N 484.552 5.024 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(CNc2c(C)cccc2C)n1-c1ccccc1 976614 GPSMWVDPNAXZST-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccc(C)cc2)cc1 1331644 KTMZPSXJMFTJAV-LJAQVGFWSA-N 496.632 5.893 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2Cl)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 1359618 NIONCPRNJMPWRX-UHFFFAOYSA-N 460.961 5.650 0 40 JKAB Cc1ccc2cc(CN(CCc3ccccc3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1C 1371042 AYSKHSDKTMIRLZ-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1371210 RBHUFUXOHKFDBL-UHFFFAOYSA-N 485.540 5.117 0 40 JKAB CC[C@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3cc(Cl)ccc3C)[nH]c(=O)c21 1407733 AHBKQFVTWMTIOI-XMMPIXPASA-N 453.995 5.353 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1 1785810 DFFGLBXKGWYKJP-UHFFFAOYSA-N 480.351 5.066 0 40 JKAB CCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@](C)(CC)OC3 1824404 HEOQBZJVTHCFAH-XMMPIXPASA-N 458.649 5.980 0 40 JKAB CCc1cc(OCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)ccc1Cl 1901676 WSBKRQYWRBOXHQ-UHFFFAOYSA-N 467.396 6.792 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2088187 MRBCEBWWDKGCIQ-UHFFFAOYSA-N 461.270 7.480 0 40 JKAB O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2cc(Cl)ccc2Cl)cc1 2111595 GGDIYRMEIHANOL-UHFFFAOYSA-N 470.331 6.209 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)NCc3ccc(C)cc3)c3nc4ccccc4nc32)cc1Cl 2247656 OYPJBSRPEMASAC-UHFFFAOYSA-N 471.948 5.056 0 40 JKAB O=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2cc(OCc3ccccc3Cl)ccc12 2253692 YBAQUDAWTYXODG-UHFFFAOYSA-N 465.254 7.365 0 40 JKAB O[C@H](CNC1CCCCC1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2294055 YCYHZTQIPOEUIX-MUUNZHRXSA-N 474.648 7.412 0 40 JKAB Cc1ccc(CN2C(=O)C(C)(C)N(C(=O)c3ccc(Br)cc3)c3ccccc32)c(C)c1 2310520 YYBNJUGAVNJPQD-UHFFFAOYSA-N 477.402 6.038 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1 2424537 SZCLLEZJANHGGB-IBGZPJMESA-N 497.370 5.469 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1 2429100 RRCBAQFVDKNGHY-FQEVSTJZSA-N 466.946 5.750 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 2704343 QQGUZDDFLKNKDC-VWLOTQADSA-N 469.493 5.056 0 40 JKAB C[C@@H](Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 2721877 VUCVXLGNJBDFMR-CQSZACIVSA-N 490.400 6.383 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)sc2c1CC[C@H](C)C2 2741516 YOGZKAVOGWQKEX-INIZCTEOSA-N 474.582 6.499 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc(Br)c1OCc1ccccc1C 2744515 ZXLGAUCRMJNKJV-CIAFOILYSA-N 496.332 5.829 0 40 JKAB O=C(c1ccc(COc2cccc3ccccc23)cc1)N(Cc1ccccc1)Cc1ccccc1 2750569 HOVSEGSENDCYJM-UHFFFAOYSA-N 457.573 7.261 0 40 JKAB O=c1c2sccc2nc(SCc2cccc(Br)c2)n1CCc1ccc(Cl)cc1 3059193 OMRSTDIIWADWNH-UHFFFAOYSA-N 491.863 6.409 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nnc2-c2cccnc2)c(C)c1 3275910 GJEADJLJOBATQM-UHFFFAOYSA-N 494.418 5.439 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](N[C@@H]1CCCc2ccccc21)c1ccccc1 3317870 HLELGMGGZFAHET-FYYLOGMGSA-N 458.911 6.706 0 40 JKAB O=C1OC(c2ccccc2I)=N/C1=C/c1ccc(Oc2ccccc2)cc1 3328970 PTKDDAIHIVGUKD-XSFVSMFZSA-N 467.262 5.428 0 40 JKAB CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 3346858 LEBOKIAAPFLIEY-UHFFFAOYSA-N 462.962 5.521 0 40 JKAB Clc1ccc2nc(-c3ccc(Br)cc3)c(Cl)c(-c3ccccc3Cl)c2c1 3348770 CBRYOTIVWZCSAF-UHFFFAOYSA-N 463.589 8.292 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2-c2ccc(Cl)cc2)c1 3364243 RBGKDZAFGNFHGC-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB Cc1cccc(N2CCN(C(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c1C 3503771 DCDXZKATVFZHPB-UHFFFAOYSA-N 450.667 5.885 0 40 JKAB COc1cc(OC)cc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4Cl)coc3c2)c1 4290458 GMJXKJQSOKJYRC-UHFFFAOYSA-N 452.846 5.475 0 40 JKAB Cc1ccc([C@@H]2O[C@@H](COCc3ccc(Cl)cc3)[C@@H](OCc3ccc(Cl)cc3)[C@@H]2O)cc1 5882323 JCRFRNVHMVKZKM-ROXDYWFKSA-N 473.396 5.905 0 40 JKAB Cc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3c(C)cccc3C)n2-c2ccc(C)cc2)cc1 6245367 OKVIDKLUCUUUSZ-QFIPXVFZSA-N 485.657 6.232 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 6301415 HSVGMFPVZXYCCH-HXUWFJFHSA-N 473.617 5.922 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)Nc2ccc(F)cc2)c1 6442756 ZCRCNQNCNWCKRW-UHFFFAOYSA-N 489.572 5.146 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 8590392 SXHQTCSJIUXPDF-AREMUKBSSA-N 487.527 5.517 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)C(=O)NCc1ccco1 8718583 JWRGWZVOARNGDH-HNNXBMFYSA-N 489.439 5.603 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)n1C1CCCCC1 8724467 LANXYWUGTHSXSN-QZTJIDSGSA-N 482.625 5.956 0 40 JKAB COc1cc(C(=O)Nc2sc3c(c2C(=O)c2cccs2)CCCC3)cc(OC)c1OC 8735058 SNLAOYXRHQXRJS-UHFFFAOYSA-N 457.573 5.198 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(Br)o1 8831977 NCDWBFMUCAMJBJ-UHFFFAOYSA-N 455.308 6.235 0 40 JKAB CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)c1 8833206 IOQRRTRAHKDROB-ZDUSSCGKSA-N 487.419 5.957 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(C)c(Cl)c4)o2)N3)C1 8919627 JKWRIUCCBSMEEU-QMHKHESXSA-N 469.050 7.940 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(Cl)c4Cl)o2)N3)C1 8922881 GWJGLKMMDJLKJA-HXUWFJFHSA-N 462.402 6.510 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)c(Cl)c1 9064901 NFPUWYRDSDWYCT-UHFFFAOYSA-N 465.962 5.906 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)cc2)cc1 9085951 IIXXVKXMLGSQEQ-ILBGXUMGSA-N 479.374 6.099 0 40 JKAB CCc1ccc(-c2nc3c(c(SCc4ccccc4Cl)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116401 KBNGRTWMCYEYIU-UHFFFAOYSA-N 490.028 6.544 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238284 QOUFQZIZRBNNCC-UXHICEINSA-N 481.503 5.362 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)C1 9245467 ZGKFPQQSDLRKCF-QGZVFWFLSA-N 499.398 5.087 0 40 JKAB CCOc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)cc2)n2nc(SC)nc2N3)cc1 9344735 PVYGEWISKXECHK-CLJLJLNGSA-N 498.608 5.967 0 40 JKAB Nc1c(C(=O)c2cccc(Br)c2)sc2nc3c(c(-c4cccs4)c12)CCCC3 9369275 HKNXPJFEXRNQSE-UHFFFAOYSA-N 469.429 6.479 0 40 JKAB Cc1ccc([C@@H]2c3cccn3CCN2C(=S)Nc2ccc(I)cc2)cc1 9391152 LZSIMGRKWFTKMK-HXUWFJFHSA-N 473.383 5.203 0 40 JKAB Cc1ccc(-c2csc3nc(SCC(=O)Nc4ccc(Cl)c(C(=O)O)c4)[nH]c(=O)c23)cc1 9410606 JHWIKZFINTTZOV-UHFFFAOYSA-N 485.974 5.042 0 40 JKAB CCN(CC)C(=O)[C@H](Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1 9415990 ZNHSQNUGTSBNSZ-GBXCKJPGSA-N 495.668 5.655 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(C)cc1 9462281 WBOAMTGUEDOYIL-JWQCQUIFSA-N 452.583 6.177 0 40 JKAB OC1(c2cccc(C(F)(F)F)c2)CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1 9481841 BKLFFBKQRISOPA-UHFFFAOYSA-N 472.532 6.178 0 40 JKAB Nc1c(C(=O)Nc2cccc(Cl)c2Cl)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 9543015 NKNDHCLDSLXRRD-UHFFFAOYSA-N 488.343 7.185 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1S(=O)(=O)NCc1ccccc1 9668059 ZIIWHGCHXJBITG-UHFFFAOYSA-N 488.565 5.218 0 40 JKAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1 9670008 UUDTXFBARLAVJK-UHFFFAOYSA-N 485.038 5.050 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccccc2Br)n1C(C)C 9699443 XPOLOAPBDNECBV-UHFFFAOYSA-N 489.439 5.548 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(oc4ccccc43)c2=O)c1 9834284 JCFDKQOETWATHG-UHFFFAOYSA-N 475.957 5.825 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(C(C)C)cc1 9856083 SHHCPEZJPGICID-UHFFFAOYSA-N 486.543 5.532 0 40 JKAB COc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3cccc(C)c3C)c1C2 9859313 KHBBXOVUVVBFSQ-UHFFFAOYSA-N 483.593 6.196 0 40 JKAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c(C)c1 10058808 VIAVFLHFNIEUCD-RUZDIDTESA-N 454.353 5.618 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)C2=C(CCCC2)[C@@H]1c1c(-c2ccc(F)cc2)[nH]c2ccccc12 10059339 ZZZVDUOORDPYID-SONOPUAISA-N 450.557 7.489 0 40 JKAB C[C@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1 10111915 ZUHDTHOYUOGVFO-IBGZPJMESA-N 499.076 6.095 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Cl)cc2Cl)cc1Cl 10119219 KJAFJINSSPGBAT-UHFFFAOYSA-N 473.743 6.397 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccccc1 11214671 VPYBIUBJVGYNSC-SFTDATJTSA-N 477.678 6.059 0 40 JKAB O=C(O)c1cc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)nc2ccc(Br)cc12 11692879 JAJUMORSLDVVIP-UHFFFAOYSA-N 479.717 6.824 0 40 JKAB O=S(=O)(N[C@@H]1c2ccccc2[C@H]2C=CC=C[C@@H]21)c1ccc(Br)c2ccccc12 12360199 GCQXMZAEILYAQL-VVWXKSFDSA-N 452.373 5.461 0 40 JKAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc(-n4ccnc4)cc3)[C@@H]2c2ccccc2OC)cc1 12558963 QYIJVGJMSCKFPB-NAKRPHOHSA-N 496.567 5.013 0 40 JKAB O=P(OC12CC3CC(CC(C3)C1)C2)(OC12CC3CC(CC(C3)C1)C2)[C@H](O)C(Cl)(Cl)Cl 12560807 JSTUQPKQCKQARN-LGSQYARYSA-N 497.827 6.839 0 40 JKAB CC(C)CCN1Cc2cc(C(=O)c3cc(Cl)cc(CSc4ncccn4)c3O)cnc2NC1=O 12588863 FRQPHTHGJLQHRP-UHFFFAOYSA-N 498.008 5.148 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nc(C4CC4)nc(N4CCN(C(=O)c5ccccc5)CC4)c23)C1 12638416 HLWXCBFABHTDTD-FQEVSTJZSA-N 474.674 5.682 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(C(=O)c2ccccc2)cc1 12682565 FTJDOEHDNYCXDR-UHFFFAOYSA-N 474.513 5.110 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)N[C@H](c1ccccc1)c1cccs1 12700884 DSQVFSYWHSADRL-LJQANCHMSA-N 486.416 5.559 0 40 JKAB O=C(Nc1ccc(-c2nc(-c3ccccc3)n(Cc3ccc(F)cc3)n2)cc1)c1ccc(F)cc1 12712257 GQLNZUSEYFWBJW-UHFFFAOYSA-N 466.491 6.191 0 40 JKAB CCc1ccccc1N1C(=O)N2C[C@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12874630 RBOKPEJWBDFOKJ-PBBNMVCDSA-N 465.553 5.568 0 40 JKAB biogenic COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCc2nc3ccccc3s2)cc1 12929879 YRKDILCIEPJMEJ-DEOSSOPVSA-N 498.608 5.079 0 40 JKAB C[C@@H](NC(=O)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1ccc(F)c(F)c1 12976934 IZEHMXBYMYGMCO-GOSISDBHSA-N 463.528 5.315 0 40 JKAB O=C(Cc1csc(-c2ccccc2)n1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 13040879 IUWFGQNYYWMUPN-UHFFFAOYSA-N 450.951 5.247 0 40 JKAB O=C(CSc1ccc2c3c(cccc13)CC2)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 13147648 ZGFFKKOBCIRYKN-UHFFFAOYSA-N 478.642 7.460 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499632 AFFAUBLRSIOQKS-MHZLTWQESA-N 498.675 6.180 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)o1 13586098 PCNWOGGHJADFON-UHFFFAOYSA-N 457.861 5.360 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(CSc5nc6ccccc6s5)nc4c23)C1 13811423 UUXIDPYJHYVQKS-CYBMUJFWSA-N 465.673 6.392 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)n1C 13844268 XRSICTAKGXAMQJ-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)/C=C/c4ccc(OC)cc4)ccc3O)nc2c1 14270310 IPIMABYTQALMAG-NTUHNPAUSA-N 473.554 5.298 0 40 JKAB Cc1cc2oc(=O)cc(CSc3nc4cc(Cl)ccc4n3Cc3ccccc3)c2cc1C(C)C 14359706 ZENYXASLRUYFTG-UHFFFAOYSA-N 489.040 7.569 0 40 JKAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1 14411962 JGSFPMCXYNXUBD-SFHVURJKSA-N 470.616 5.030 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1OC 15224683 AFAJSZSLEGCXRS-GBXCKJPGSA-N 499.792 6.362 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc(Br)c(O)c(OC)c2)N3)C1 15945771 IDERGCFJXDRJSF-BLVKFPJESA-N 479.440 6.195 0 40 JKAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 16047985 SUHONIJFEXMLDN-UHFFFAOYSA-N 459.351 5.059 0 40 JKAB COc1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2Cl)cc1OC 16227418 JPGXSYSDOFJZKA-UHFFFAOYSA-N 490.825 6.031 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(C)Cc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)[nH]1 16626443 LDVLULUTEVZNFG-UHFFFAOYSA-N 497.020 5.001 0 40 JKAB Cc1ccc(S[C@@H]2CSc3nc(=O)c4c5c(sc4n3[C@H]2c2ccccc2)CCCC5)cc1 16779170 ZVOVFWJSITYQJN-GGAORHGYSA-N 476.692 6.501 0 40 JKAB CCN1CCc2c(sc(NC(=O)c3ccc(C(C)=O)cc3)c2-c2nc3ccccc3s2)C1 16837183 BWNDZCFKHJQRSJ-UHFFFAOYSA-N 461.612 5.858 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)cc1 16992112 BQMJCVZMVUTCSN-UHFFFAOYSA-N 494.573 5.232 0 40 JKAB CC1C[C@H](C)N(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)[C@H](C)C1 17130707 ZIAKGVSOTSNRHT-AGUYFDCRSA-N 476.930 5.816 0 40 JKAB CC(C)(C)c1cc([C@H](c2ccc(Cl)cc2)N2CCN(CCO)CC2)cc(C(C)(C)C)c1O 19790443 XQLRPFPLIWMGFO-DEOSSOPVSA-N 459.074 5.340 0 40 JKAB O=C1C[C@@H](c2ccccc2F)Cc2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)ncc21 19899780 QQXPYNMSWQEMLR-DEOSSOPVSA-N 492.598 5.440 0 40 JKAB Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCN(Cc3ccccc3)CC1)CCCC2 19907646 FOOIRZIGTMQJQL-UHFFFAOYSA-N 473.642 5.146 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1Cl 20153026 ZJBAIPYDGTVAIV-UHFFFAOYSA-N 468.145 5.134 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3)nc2c1 20342446 HQPPDVBQEQPVCQ-OIQJVACTSA-N 465.380 7.967 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 20483523 SYQXORXJWCMYEO-OAQYLSRUSA-N 450.604 5.069 0 40 JKAB O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1sc2cc(Cl)ccc2c1Cl 20610902 CVFSJYHEVLLDAF-UHFFFAOYSA-N 473.772 6.848 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc(-c2ccc(F)c(Cl)c2)o1 20611140 QJBDEWFUAXSASE-UHFFFAOYSA-N 464.859 6.173 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cccc(Oc2ccccc2)c1 20802829 YJDYXFPSBKSKSB-KAYWLYCHSA-N 497.595 5.990 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(OCc2cc(=O)n3nc(CC(C)C)sc3n2)cc1)c1ccccc1 20859303 RCHHROQTWRFSDZ-JOCHJYFZSA-N 476.602 5.061 0 40 JKAB C[C@H]1C[C@@H](N(C(=O)Cc2cccs2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 21266911 NMTDQLANXJBNFK-YADARESESA-N 456.567 6.097 0 40 JKAB O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc(Cl)c(Cl)c1 21548731 FXCBGQQPKKELJI-UHFFFAOYSA-N 461.848 6.766 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1c(C)cc(C)cc1C 21935891 YVBGPAZNIASCJU-LEWJYISDSA-N 462.619 5.377 0 40 JKAB O=C(O)/C=C/c1cc(Br)cc(I)c1OCc1ccccc1Cl 22077327 IVOBLJMTXSMHAP-AATRIKPKSA-N 493.522 5.384 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1 22523926 DVKILNPFPVBASS-OQKWZONESA-N 497.016 5.312 0 40 JKAB CC(C)C[C@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccccc1 22532406 ZPJBVGREDUBRPI-SFHVURJKSA-N 476.948 5.028 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1[nH]c(C)c(C(=O)OC(C)C)c1C)CC2 24446504 ITQJBAWBPZAQHX-XMMPIXPASA-N 482.602 5.063 0 40 JKAB COc1ccc(-c2ccc(SCC(=O)Nc3ccc(OC(F)F)cc3)n2-n2cccc2)cc1 27546076 RUUDOLDULMXVBL-UHFFFAOYSA-N 469.513 5.609 0 40 JKAB Cc1cccc(C(=O)N(Cc2ccc(-c3cc(Cl)ccc3Cl)o2)[C@@H]2CCS(=O)(=O)C2)c1 27664050 BETFNDIVXYIOLU-GOSISDBHSA-N 478.397 5.391 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)[C@H](OCCN(CCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1)C2 29748818 AXZICIMCOMXMTE-FFCVWOAGSA-N 478.637 5.574 0 40 JKAB COc1cc(C(=O)N(C)Cc2ccc(C(=O)NC3CC3)cc2)ccc1OCc1ccccc1Cl 31192681 OJUAIAJLQJZDGS-UHFFFAOYSA-N 478.976 5.092 0 40 JKAB COc1cc2c(cc1OC)C(=O)[C@H](Sc1nnc(-c3ccc(O)cc3)n1C1CCCCC1)C2 32093080 NZNNPANSHBCTGC-JOCHJYFZSA-N 465.575 5.073 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2N=C(c3cccc(Br)c3)C[C@]2(O)C(F)(F)F)cc1 32101427 JMUUXDMIIOCXFC-FQEVSTJZSA-N 469.301 5.248 0 40 JKAB Cc1cc(OCC(=O)Nc2nc(-c3ccc(Br)s3)ns2)cc(C)c1Cl 32593509 DGAKXGJYESKEDA-UHFFFAOYSA-N 458.790 5.317 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1cc(C)cc(C)c1 32957687 JOBHUFHTJVDHGS-XMMPIXPASA-N 486.641 5.516 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cccc(C)c4C)cc3s2)cc1 33018327 APHVAYVLDBAKPV-UHFFFAOYSA-N 476.627 6.596 0 40 JKAB Cc1ccc2nc(CSc3ccccc3NC(=O)Nc3ccc(F)cc3F)cc(=O)n2c1 33026517 MFUIYLVWTUKGOE-UHFFFAOYSA-N 452.486 5.217 0 40 JKAB Cc1cc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087609 BHLSKCONWYFGQG-INIZCTEOSA-N 490.050 5.100 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 33415793 ZQSJPKQPERARBC-UHFFFAOYSA-N 474.727 6.681 0 40 JKAB COc1c(Cl)cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1OCc1ccccc1 33422884 BYYXKRIVQNPEKZ-UHFFFAOYSA-N 486.951 6.634 0 40 JKAB COc1ccc(Br)c(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1 35198553 RPWUNYQITIRPJX-UHFFFAOYSA-N 465.372 6.501 0 40 JKAB Cc1cc(C)c(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)c(C)c1 35399987 ITWBHTRBPHGQMR-UHFFFAOYSA-N 464.569 5.272 0 40 JKAB COc1ccc(-c2noc3nc(C)cc(C(=O)Nc4cnn(Cc5ccc(F)cc5Cl)c4)c23)cc1 36619479 DLCBFHUWJMSULQ-UHFFFAOYSA-N 491.910 5.496 0 40 JKAB O=C(NCc1cccc(CN2CCCCC2)c1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 38831348 JOSTVMWTJQHQCZ-UHFFFAOYSA-N 474.476 5.508 0 40 JKAB c1ccc(C(c2ccccc2)N2CCN(c3nc(N4CCCCCC4)c4ccccc4n3)CC2)cc1 41149416 PHYHTYFKRXCEIQ-UHFFFAOYSA-N 477.656 5.922 0 40 JKAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(Cl)cc4)n3)cn2)cc1 49155187 OBEVDFQZBMQFLG-QFIPXVFZSA-N 489.963 5.383 0 40 JKAB biogenic,in-vitro CCc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1C 57488793 DCAICUBFQVZFQA-UHFFFAOYSA-N 453.564 5.188 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(C)c1C)c1cccc(C)c1 67217120 FOLJYKFBQWAPHH-UHFFFAOYSA-N 463.628 5.518 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccsc3c2=O)c1C 67217313 KHDJKAUNPRFNPY-UHFFFAOYSA-N 461.612 5.284 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)cc2C)cc1 67217370 AXAMYVXSMYYQTH-UHFFFAOYSA-N 477.655 6.137 0 40 JKAB Clc1ccc(-c2cc3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)nccn3n2)cc1 67284778 XNBAOXWNICWICS-UHFFFAOYSA-N 480.015 5.961 0 40 JKAB O=c1c(Cl)c(Cl)cnn1-c1ccc(N2CCC(c3nc4ccccc4[nH]3)CC2)c(Cl)c1 68716935 HJZQOIHYJUDHAM-UHFFFAOYSA-N 474.779 5.453 0 40 JKAB CSCC[C@@H](NC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O)c1nc2ccccc2s1 89493682 VWDWPWJIUHQVGW-KDOFPFPSSA-N 478.064 5.363 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2ccc(Br)cc2F)S1 96117176 CISDJWDCWFQQOV-MLGOLLRUSA-N 454.365 5.094 0 40 JKAB Cc1ccc(C(=O)/N=c2/oc3ccc(NS(=O)(=O)c4c(C)cc(C)cc4C)cc3s2)cc1 102596364 IINAPOIXOOIIEO-IZHYLOQSSA-N 466.584 5.270 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](Cc4ccccc4)[C@H]3C2=O)cc1 102724430 IPFLJDRUQGGQBC-ZONZVBGPSA-N 470.569 5.177 0 40 JKAB COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(C)C)cc(OC)c1OC 103912777 FTCPOPPCPIZJSZ-VWLOTQADSA-N 478.589 6.161 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2c(Cl)cccc2Cl)cc1 107564850 VESWYQHGEZZUDJ-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O)Nc1ccccc1 214680551 OAPMGISXYDASSH-YZSQISJMSA-N 494.572 6.094 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O)Nc1ccccc1 214694297 NTIRVGODTDSOOI-HYARGMPZSA-N 462.502 5.080 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 222552839 HGHDBHGKJSLSBQ-DVECYGJZSA-N 491.097 5.943 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3cc(NS(=O)(=O)c4ccc(C)cc4)ccc3Cl)s2)cc1 222714553 RLCKMCFUTPOKMV-UHFFFAOYSA-N 499.017 5.528 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc2C)c1 222933845 HWIMEAUMFIADTO-OAQYLSRUSA-N 476.642 5.782 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)cc1 222963765 ITQFMUYNQIVACL-UHFFFAOYSA-N 475.994 6.382 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1 223187731 RASRQHSIPNZEER-IAGOWNOFSA-N 495.458 5.153 0 40 JKAB O=C(NCCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223206469 UDUBFAZMMCZPOA-PMERELPUSA-N 494.610 5.367 0 40 JKAB COc1ccc(CCNC(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C(=O)Cc2ccccc2)cc1 223352894 QFWLGIJCZQAPSW-HKBQPEDESA-N 492.619 5.367 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223361238 TTWDYWRBOAUWMS-SFHVURJKSA-N 465.421 5.323 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223468412 GPVUFIXDWLDZFY-HXUWFJFHSA-N 485.049 5.592 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223749792 BTMUGEWJHKWZOE-YADHBBJMSA-N 461.616 5.131 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 223796257 RZRSQORIQSLGQG-XMMPIXPASA-N 475.098 5.914 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223807371 QXPKIAFEMRPLCL-NDEPHWFRSA-N 491.075 6.586 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223820769 WPDDURMQBIWXTJ-FQEVSTJZSA-N 457.014 5.120 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223832687 LDYHGLCWPYWFSD-JWQCQUIFSA-N 476.001 6.571 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)ccc1Cl 223870975 GPFJFMOEOMLHRG-ZEQRLZLVSA-N 460.990 5.717 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1ccc(Sc2ccccc2)nc1 223999319 SSPHFGSPKLUJNY-UHFFFAOYSA-N 468.091 7.075 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 224243321 RXXAGVLZFLFENN-DEOSSOPVSA-N 473.082 5.748 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224245333 FSRJVCGAPAZXPO-NDEPHWFRSA-N 486.656 5.545 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)cc1 224287574 XJQACDVGXCXSKH-FTJBHMTQSA-N 483.593 5.922 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 224393791 QWHLUKFEGAVECM-XMMPIXPASA-N 475.004 5.504 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1COc1cccc(Cl)c1 224488263 BZZDCOVRJZOBTI-UHFFFAOYSA-N 460.755 6.333 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 224812432 HIHAKJIRTOFBEF-SFHVURJKSA-N 477.045 5.579 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846994 GRUZHXBOICSHNM-MUUNZHRXSA-N 456.630 5.319 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 225173593 FJFUDXYTTWGXON-GOSISDBHSA-N 460.590 5.064 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 225247813 APVPBXBWMGCXJO-CABCVRRESA-N 471.812 5.358 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 225330648 NAONSCJOAJMOIW-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCN4CCCC[C@@H]4C)cc3)CCCCC2)cc1 225558987 YDBHXUUODHIBLN-QFIPXVFZSA-N 450.623 5.789 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1OC 225668545 LSVPJLUHLVDWFE-OXJNMPFZSA-N 481.420 5.103 0 40 JKAB C[C@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225934567 ZGFLIXUNAUHRCE-SFHVURJKSA-N 493.080 5.373 0 40 JKAB O=C(Nc1ccccc1Br)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccccc1Br 245333796 ATTZHFWNMFSHMT-MBZVMHRFSA-N 490.195 5.227 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3)C2)cn1 257243726 IIGNMJDVUSKHMF-LJQANCHMSA-N 457.509 5.126 0 40 JKAB C[C@H](CCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1)C1CCCCC1 257263675 LQZRVSSRRFKUEO-JOCHJYFZSA-N 451.626 6.555 0 40 JKAB CN(C)Cc1ccc(-c2cn(C(=O)OC(C)(C)C)nc2[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1 257333757 YCXXNKLETLJESF-NRFANRHFSA-N 484.641 5.509 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)cc2)S(C)(=O)=O)c1 260798301 RPQKMPCFSROKLF-DEOSSOPVSA-N 492.641 5.302 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(Br)cc1Cl 408573853 OXBSAXGCISHKIT-DHZHZOJOSA-N 461.768 5.889 0 40 JKAB CCOc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1NC(=O)c1cccc(Cl)c1 408588622 XMCNJRNRENIIQI-UHFFFAOYSA-N 465.015 5.382 0 40 JKAB Fc1ccc(NCc2ccc(OCc3cccc4ccccc34)c(Br)c2)cc1Cl 408608026 LZDPEJZFIXRKTI-UHFFFAOYSA-N 470.769 7.586 0 40 JKAB Cc1cc(C)cc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)c1 408640878 KCXPKNKLONRKLT-NRFANRHFSA-N 456.586 6.385 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2C)C1 408643278 QZBYWTGOEHWATM-GFCCVEGCSA-N 456.167 5.364 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccccc3)cc2)cc1 408663656 AZCVUUMPPCKASK-UHFFFAOYSA-N 474.557 5.677 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccccc3Cl)cc2)cc1 408670223 YTMXCFHTPJDSDK-UHFFFAOYSA-N 480.948 5.731 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nn2-c2ccccc2C)c1 408697721 LMFNSPKRZWNPGX-UHFFFAOYSA-N 490.357 5.353 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)cc1Cl 408698978 QONLWQXULVIACM-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(-c3ccccc3)s2)cc1 408723605 XSYRSPYHYQBXNL-UHFFFAOYSA-N 458.583 6.917 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C1=O 408808962 GBKVVZJBNBTPTQ-UUASQNMZSA-N 463.169 6.545 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1CSc1nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2s1 408986251 OUUHRBBVYXEBDY-NHCUHLMSSA-N 492.710 7.183 0 40 JKAB O=C1S/C(=C\c2cccn2-c2cccc(Br)c2)C(=O)N1Cc1c(F)cccc1Cl 409020670 RWTCCDXUOLSXKF-ODLFYWEKSA-N 491.769 6.269 0 40 JKAB Cc1cccc(NCc2cc(Br)c(OCc3ccccc3F)c(Br)c2)c1 409117045 KLKWCMJNZKTLCA-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2F)c2ccccc21 409122214 ZADDOUGDUUEXDS-ZHZULCJRSA-N 452.323 6.074 0 40 JKAB CC(C)c1cc(I)ccc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2 409195701 KGLCYQXQJXHVDO-UHFFFAOYSA-N 481.374 5.113 0 40 JKAB O=C(COc1c(Br)cc(CNc2ccccc2)cc1Br)Nc1ccccc1 409258890 VYYABAIPPKYNDS-UHFFFAOYSA-N 490.195 5.841 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409270796 REDZNFZQFANKID-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 409325873 CDDUXXPFADQDGF-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C(C)C)n2C)cc1 409338876 QAYQUJKWUVBKCT-UHFFFAOYSA-N 459.413 5.407 0 40 JKAB Cc1ccc(OCc2nc(CC(C)C)c(-c3ccc(Br)cc3)cc2C(=O)O)c(C)c1 585265672 XJFUTJPABRUWDT-UHFFFAOYSA-N 468.391 6.604 0 40 JKAB CCCOc1ccccc1Oc1ncccc1CNC(=O)N1CCCN(Cc2ccc(F)cc2)CC1 616134514 JWSHUEHVXCSNIM-UHFFFAOYSA-N 492.595 5.219 0 40 JKAB Cc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)cccc1-c1ccc(OC(F)(F)F)cc1 643551625 BBIAQFYNTVFLSO-UHFFFAOYSA-N 456.464 5.650 0 40 JKAB O=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1cccc(F)c1)CC2 643558633 SAYRICNPFZNHKO-UHFFFAOYSA-N 472.988 5.474 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)c2ccc3nc(C(C)C)[nH]c3c2)Cc2ccc(CO)cc21 643563250 XYFMNKUPSHDXRA-UHFFFAOYSA-N 476.621 5.138 0 40 JKAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)CCC3CCCC3)CC2)C1=O 643565356 XJBXLUATSRZNKF-UHFFFAOYSA-N 454.655 5.220 0 40 JKAB Cc1ccccc1C(=O)N1CCCCCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643583980 HCQGZWIWYUWSPE-VPUSJEBWSA-N 462.634 5.864 0 40 JKAB Cc1cnc(Nc2cccc(CC3CCN(Cc4cnc(-c5ccccc5)nc4)CC3)n2)s1 2037834884 CUALNQJBYXXQHK-UHFFFAOYSA-N 456.619 5.502 0 40 JKAB Cc1cccc(-c2cccc([C@H]3CCCN(C(=O)C4(c5cccc(F)c5)CCOCC4)C3)n2)c1 2037845834 LOQPXVOSWKIGKE-QHCPKHFHSA-N 458.577 5.651 0 40 JKAB CCCC(=O)Nc1ccc2nc(S[C@@H](CC)C(=O)Nc3ccc(C(C)=O)cc3)sc2c1 624681 NPIXHXLATGJUQP-IBGZPJMESA-N 455.605 5.747 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@@H](C)c4ccccc4)c(Cl)c3n2)cc1 848565 QIBOYAPCQXHUHC-ZDUSSCGKSA-N 474.870 5.568 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccccc3CC)cc2c1 894863 XSAWVQDRYBANCP-UHFFFAOYSA-N 456.615 5.447 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1OC 915889 BVSDKAPHSCLNIT-UHFFFAOYSA-N 474.586 5.250 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 1090502 MJRCEDLKCFAVGE-GQYOUUAKSA-N 475.544 5.287 0 40 JKAB CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1ccccc1C(F)(F)F 1353597 ANXDYMPWICWTPF-UHFFFAOYSA-N 473.426 5.405 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1ccc(Cl)c(Cl)c1 1385388 SBYSUINCAZWOAK-HSZRJFAPSA-N 455.366 5.473 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccccc1OC 1463827 OENWVSQTQNQYGU-UHFFFAOYSA-N 458.466 5.021 0 40 JKAB COC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 2105461 USDHRKPTHUWUIZ-CQSZACIVSA-N 478.397 6.531 0 40 JKAB CCCc1ccc(-c2cc(C(=O)Nc3sc(CC)cc3C(=O)OCC)c3ccccc3n2)cc1 2106043 CXEBBQLRYPCCOL-UHFFFAOYSA-N 472.610 6.907 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 2205127 QNGOGOKAVVJCOP-UHFFFAOYSA-N 475.426 5.957 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)cc4)n12)CC(C)(C)OC3 2213962 BQOSKULSUHUGDT-UHFFFAOYSA-N 463.053 5.858 0 40 JKAB CCc1cccc(-n2c(N)c(C(=O)NCc3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 2256052 WQMHFTQFDRJJLO-UHFFFAOYSA-N 455.949 5.302 0 40 JKAB CCCCCSc1nc2c(c(=O)n1-c1ccccc1OC)C1(CCCCC1)Cc1ccccc1-2 2294120 VNKQFAPOKPDZTQ-UHFFFAOYSA-N 474.670 6.948 0 40 JKAB COc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)cc1OC 2305790 RIUGZJGKMMEMAN-FXAWDEMLSA-N 460.456 5.121 0 40 JKAB O=C(Nc1cccc2ccccc12)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 2308731 JVDWJYOWXRNWDR-UHFFFAOYSA-N 458.443 5.919 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)cc1 2346239 KQPQDSIJVHKCFP-GOSISDBHSA-N 460.578 6.318 0 40 JKAB COc1ccccc1NC(=O)c1c(-c2ccccc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 2423290 VJHJVMGLRNQRSQ-UHFFFAOYSA-N 496.010 7.325 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Br)cc1)N(c1nc(C)c(C)s1)C3=O 2424077 YJQHTUAFFGQLMW-IBGZPJMESA-N 481.371 5.687 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nnc2-c2ccc(C)cc2)cc1 2444668 MFJCFUBFCWDMPI-UHFFFAOYSA-N 466.513 5.260 0 40 JKAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1=O 2631857 NAAWRKJIZZGGDC-QFIPXVFZSA-N 476.747 5.206 0 40 JKAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 2635791 MUZYBOSZPNYLTG-UHFFFAOYSA-N 481.965 5.238 0 40 JKAB Cc1ccc2c(CC(=O)Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)coc2c1 2648558 WRHPZIMFFVZTJU-UHFFFAOYSA-N 452.432 6.194 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1 2652117 KZTZNLBYYGZKIW-HXUWFJFHSA-N 487.644 6.988 0 40 JKAB COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc2c1CCCCCC2 2740122 DJBIBZXSZFSRFN-UHFFFAOYSA-N 450.000 5.953 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)COc2c(F)c(F)cc(F)c2F)sc2c1CC[C@H](C)C2 2745366 MHLINFSQATVXOU-JTQLQIEISA-N 459.461 5.012 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1SCc1ccc(Cl)c(Cl)c1 3104167 LEWHNCWTFKSSGW-UHFFFAOYSA-N 478.344 7.498 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 3259157 XEPUWSZVSDQZHB-UHFFFAOYSA-N 488.078 6.145 0 40 JKAB CC(C)(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 3259328 VLBKHIQMEVSNOJ-UHFFFAOYSA-N 454.599 6.234 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCc2ccc(Br)cc2F)cc1 3276536 KNCCGFMNTIBILB-UHFFFAOYSA-N 464.356 5.382 0 40 JKAB Cc1ccccc1-n1c(SCc2ccc(F)cc2Cl)nc2sc3c(c2c1=O)CCCCC3 3316981 SSAPGNVTLXOHQZ-UHFFFAOYSA-N 485.049 7.109 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(c1ccccc1)c1ccccc1 3328304 MBCURAMDKQBTGH-AREMUKBSSA-N 463.021 5.823 0 40 JKAB CCc1ccc2nc(NC(=O)[C@H]3CCC(=O)N(c4ccc(C)cc4)[C@H]3c3cccs3)sc2c1 3438016 QJSBENKHXUVKTB-YADARESESA-N 475.639 6.352 0 40 JKAB O=C(Nc1ccc2oc3ccccc3c2c1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3445913 PJTPORUSTIECLV-UHFFFAOYSA-N 468.534 5.590 0 40 JKAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3ccc(SC)cc3)N2C1=O 3636875 UYLMOXRFMOOZJL-FPOVZHCZSA-N 452.601 5.191 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCc4ccc(Br)cc4)sc3c2)cc1 3664367 QSWFHIUTAJNYIF-UHFFFAOYSA-N 469.429 6.912 0 40 JKAB CCn1cc(CC[C@H](C)NC(=O)c2nnn(-c3ccc(F)cc3)c2-c2ccccc2)c2ccccc21 3765585 QKAYWRVVZAIFRR-FQEVSTJZSA-N 481.575 5.799 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc(Oc3ccc(NC(=O)COc4cccc(C)c4)cc3)cc2)c1 8397235 MZQXMXRVWRBRSH-UHFFFAOYSA-N 496.563 6.131 0 40 JKAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nc(-c2ccc(Cl)cc2)cs1 8425948 SJJJRKOWGSOONR-UHFFFAOYSA-N 475.957 5.632 0 40 JKAB Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCOCC2)cc1 8708208 DPGVYQIWJNBSQP-UHFFFAOYSA-N 457.530 5.113 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3sc4ccccc4c3Cl)o2)c1C 8723957 CAKPVFHFRNFIBL-GFCCVEGCSA-N 459.980 6.116 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)Nc1ccccc1-c1ccccc1 8748614 HSKHPJRQXSAARI-CTNGQTDRSA-N 485.609 5.362 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(OC(F)F)cc2)N2CCC(C)CC2)c1C 8763385 YTYUZCPKVOCSHM-QFIPXVFZSA-N 474.573 6.633 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)cc2)C1=O)Nc1ccccc1F 8816382 WOLIOFDAEFRQMN-XKZIYDEJSA-N 480.492 5.219 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(CC)cc2)cc1OCCC 8867890 XRSHFARIKFTMRC-KRWDZBQOSA-N 453.539 5.283 0 40 JKAB O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc(OCc2ccccc2)c1 8894347 DLLFNOSHMJWQEZ-UHFFFAOYSA-N 497.555 5.265 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1 8902175 XKSPDBKPTATANR-UHFFFAOYSA-N 481.980 5.327 0 40 JKAB Cc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H](c2ccco2)N2CCCC2)cc1 8917525 IDHKUXPOUZNTLL-BWKNWUBXSA-N 454.526 5.077 0 40 JKAB COc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(F)cc4)c3c2N)c(OC)c1 8951209 UEZHNZDYDUHTED-UHFFFAOYSA-N 484.552 6.600 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2cc3c(s2)CCC3)cs1 9069380 MHCUCIXOWGGUDL-UHFFFAOYSA-N 466.506 5.754 0 40 JKAB Cc1ccccc1CSc1nc(-c2cccc(Cl)c2)nc2c1Cc1c(CO)cnc(C)c1O2 9116456 VVRAUZSTGUBOHG-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB CCCn1ccnc1SCc1nc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c(=O)[nH]1 9223066 ZBFHEHCFHSEBET-UHFFFAOYSA-N 467.620 5.061 0 40 JKAB C[C@H](CCc1ccccc1)Nc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 9271753 BFHYAILIMPRDDN-GOSISDBHSA-N 450.611 6.828 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)c1 9281533 QZLFTQAMPABJGM-SQJMNOBHSA-N 495.373 5.717 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(Cl)cc3)CC2=O)c1 9291757 JZVKUQUVTUICAT-GOSISDBHSA-N 461.949 5.298 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 9308973 QLYHIMIPRPZWIB-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 9368018 VRFUPLJFGOLPNN-UHFFFAOYSA-N 495.670 6.005 0 40 JKAB COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 9397263 SSEANXOSIDUMBM-CJFMBICVSA-N 450.922 5.608 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)cc1 9408972 OJAGWPLIILKPGC-ZBLYBZFDSA-N 475.589 5.466 0 40 JKAB CC(C)CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)c1 9409166 IWXDXCWKMQFHFN-LJAQVGFWSA-N 481.596 5.995 0 40 JKAB CC(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)cc1 9425620 JPRBMGRIRWYWBM-AREMUKBSSA-N 468.380 6.124 0 40 JKAB O=C(O/C(=C/c1nc2ccccc2n1Cc1cccc2ccccc12)c1cccs1)c1cccs1 9435056 RYRUWNQXFXXMTC-XIEYBQDHSA-N 492.625 7.716 0 40 JKAB CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1 9529544 XIPADEDBMRCHMM-UHFFFAOYSA-N 494.661 5.847 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cc1 9569429 OYDVBRSRGOETJN-UHFFFAOYSA-N 464.587 5.259 0 40 JKAB O=C(CCCC(=O)OCc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)oc1ccccc12 9581457 PGJKKUYVHNVUEC-UHFFFAOYSA-N 456.325 6.745 0 40 JKAB Cc1cc(OCCCC(=O)OCc2nnc(C(=O)Nc3ccc(Cl)cc3)s2)ccc1Cl 9595674 DFGUCLZPOSNLJS-UHFFFAOYSA-N 480.373 5.308 0 40 JKAB COc1ccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)c(OC)c1 9601231 JIMTZZFMKYBSCO-UHFFFAOYSA-N 496.567 5.283 0 40 JKAB CCCN(C(=O)Nc1ccccc1C(=O)OCC)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9607011 BUJFINSEEFNALY-UHFFFAOYSA-N 491.657 7.483 0 40 JKAB COc1ccc(NC(=O)c2oc3c(ccc4ccccc43)c2C)cc1S(=O)(=O)N1CCCCC1 9630899 OLXMCAJNLWRQMQ-UHFFFAOYSA-N 478.570 5.330 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCC(=O)c3cccs3)ccc2Cl)cc1 9631543 YUHHBIZXMBXMMZ-UHFFFAOYSA-N 493.006 5.203 0 40 JKAB CC[C@@H](C)C(=O)N1c2ccccc2[C@@H](N(C(=O)COc2ccccc2)c2ccccc2)C[C@@H]1C 9724549 STCHVDZRUSRENI-VHSZZVNMSA-N 456.586 6.011 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(C4CCCCC4)o3)[C@H](c3ccco3)C2)cc1 9794851 PHILGYNFGCAJTC-FQEVSTJZSA-N 450.564 5.489 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c(C)c1 9850538 GPKXRFMQALCDCF-UHFFFAOYSA-N 456.929 6.936 0 40 JKAB CCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCc1ccccc1Cl 9906119 GSVVTQYTTPICOH-UHFFFAOYSA-N 496.991 5.465 0 40 JKAB Cc1cccc(NC(=O)CNc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)c1C 9908068 OUGQRCXSJQMJGS-UHFFFAOYSA-N 475.503 5.304 0 40 JKAB O=C([C@@H]1CCCN(Cc2cccc(Oc3ccccc3)c2)C1)N1CCC(Cc2ccccc2)CC1 9933450 OWNQWGKPKCIMFL-MUUNZHRXSA-N 468.641 6.172 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3c4ccccc4C[C@@H]3C)ccc2Cl)c1 10112468 LCINMGNIFWOPBG-KRWDZBQOSA-N 454.979 5.349 0 40 JKAB CCOc1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C(C)C)cc3)N2C1=O 11692301 MHXSLHBCEXYKJD-LBNVMWSVSA-N 479.580 6.173 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(OCCc5ccccc5)cc4)cc3)sc2c1 12137498 DTCRQFSNNMUAFR-UHFFFAOYSA-N 464.590 7.146 0 40 JKAB COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCc3ccccc3)c3cccs3)n2)cc1 12176674 BHOHJJAOCUNYQO-FQEVSTJZSA-N 450.589 5.082 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)c4ccc(Br)cc4)c(N)c23)cc1 12249988 RSRLDXFWUGFDOA-UHFFFAOYSA-N 499.433 7.514 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(NC(=O)CCc2ccccc2)c1 12549135 ZLIYNTUCBWQLLE-UHFFFAOYSA-N 470.566 5.220 0 40 JKAB CCOc1ccccc1N1CCN(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)CC1 12555585 XXGGWZCLPBEGBR-UHFFFAOYSA-N 486.641 5.431 0 40 JKAB O=C1N[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccc(Cl)cc1 12579350 FOVMWFZSKBFUCP-VYGFSGDLSA-N 459.958 5.399 0 40 JKAB Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1ccccc1C(F)(F)F 12654138 HWVLJFSFEXUNHH-UHFFFAOYSA-N 465.504 6.309 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 12793143 HPDGYWCVKMFAMT-UHFFFAOYSA-N 477.004 5.603 0 40 JKAB Cc1occc1-c1nnc(Sc2nc(CN3CCC(C)CC3)nc3sc(C)c(C)c23)n1C 12812352 BQMVZEMYWXPHDY-UHFFFAOYSA-N 468.652 5.388 0 40 JKAB Cc1ccc([C@@H]2CN3C(=O)CN(CCc4ccc(Cl)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12879728 MMEZYXPTFOUYEJ-NGQVCNFZSA-N 498.026 5.404 0 40 JKAB biogenic COc1ccccc1[C@H]1CN2C(=O)CN(C[C@@H](C)c3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12879951 SGYARIKDNVKOFC-INDAOCBNSA-N 493.607 5.012 0 40 JKAB biogenic CC(C)c1ccc(-c2nc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)cs2)cc1 13015433 HBXREPMPURHTSZ-UHFFFAOYSA-N 461.509 5.663 0 40 JKAB O=C(CSc1ncccn1)Nc1cc(Oc2ccc(Br)cc2)ccc1C(F)(F)F 13028885 NBQMLRWMGWKWSF-UHFFFAOYSA-N 484.297 5.781 0 40 JKAB O=C(Nc1ccnn1Cc1ccco1)c1cccnc1Sc1ccc(Br)cc1 13037735 XNESOUFFCGSLTE-UHFFFAOYSA-N 455.337 5.085 0 40 JKAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(c1ccc(Cl)cc1)c1nc2ccccc2s1 13148736 HFUWSIIGAUZVTH-UHFFFAOYSA-N 498.029 5.713 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 13302075 FVGODPJEYOSJFA-XIQJAZNISA-N 476.407 7.822 0 40 JKAB CC(=O)c1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(C)o1 13497593 POFLLWAHQRLYRJ-VWLOTQADSA-N 464.587 5.228 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C)cc2)c1 13502271 DVCNWZNGYCRLEY-AREMUKBSSA-N 457.574 5.236 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)ccc3s2)c(C)c1 13584373 ZRECZKJDGFBUHB-UHFFFAOYSA-N 499.057 6.390 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@@H]2C1=O 13748086 TUEBVZMUJOZKPU-FKBYEOEOSA-N 453.325 5.353 0 40 JKAB COc1ccc(OC)c(-c2c([C@H]3c4ccccc4C(=O)N3C[C@H]3CCCO3)c3ccccc3n2C)c1 13942443 MKDQITUWXZFMDM-ACSYHNTCSA-N 482.580 5.587 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)N(C(=O)c2ccc(NC(=O)CCC)cc2)c2ccccn2)cc1 13944190 HKNWTXLKPQKWLV-UHFFFAOYSA-N 472.545 5.046 0 40 JKAB CCCn1c(S[C@@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)nc(O)cc1=O 14093764 AZVLHRZQFJGQGH-LJQANCHMSA-N 497.926 5.503 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccc4F)o3)cc2)cc1 14109667 PYVYEILEDSXSHB-UHFFFAOYSA-N 492.532 5.258 0 40 JKAB O=C(CN[C@H](c1ccccc1)c1cccs1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 14112801 SALDOPYVZCPIMV-AREMUKBSSA-N 485.565 5.047 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3cc(C)cc(C)c3)nc2c1 14278201 KBXKCBPFIQIEFT-RUDMXATFSA-N 477.358 6.535 0 40 JKAB CC1(C)C[C@](C)(c2ccccc2)c2cccc3c2N1C(=O)[C@@]31SCC(=O)N1c1ccc(O)cc1 14671866 GDTWYWKABYJCNE-IZLXSDGUSA-N 470.594 5.160 0 40 JKAB O=C(CN1CCc2sccc2[C@H]1c1cccs1)Nc1ccc(Cl)cc1C(F)(F)F 15548593 VIIORWACHQQUTE-IBGZPJMESA-N 456.942 6.068 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(C)cc1 15783717 KYFLENXYRRYDKR-GOTSBHOMSA-N 468.582 5.477 0 40 JKAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1cccc(Cl)c1 15911161 OSRLJSMJNWQPKF-UHFFFAOYSA-N 481.021 6.434 0 40 JKAB COc1ccc(/C=C2\CCCCCC3=C2N=C2SCC(=O)N2[C@@H]3c2ccc(OC)cc2)cc1 16215843 CUPGEHAAGUOAHW-YNZBZNKJSA-N 460.599 5.992 0 40 JKAB CCCCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 16638157 LJZLSMIRWCLVAM-UHFFFAOYSA-N 475.254 7.013 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(Cl)s3)c2-c2nc3ccccc3s2)C1 16890379 AMFDNVASTGHZTB-UHFFFAOYSA-N 474.032 5.897 0 40 JKAB CC(C)(C)[C@H]1CC[C@H]2c3c([nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@@H]2C1 17221532 ABGJUPJVFXHECK-NIQVJZJISA-N 461.005 6.654 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1 18523381 JUBPXNLEXYGAQP-INIZCTEOSA-N 482.071 5.116 0 40 JKAB CC(C)(C)c1ccc(OCCNc2ccc(OCCC3CCCCC3)cc2)c(C(C)(C)C)c1 19738569 JSSJWEXHYYLYON-UHFFFAOYSA-N 451.695 8.122 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 20038577 BITORDRTQJOPJT-DEOSSOPVSA-N 471.022 5.420 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 20241805 HCKJUBRDLBPUGE-UHFFFAOYSA-N 464.407 5.019 0 40 JKAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 20456120 LELHJAFDRFRIGI-UHFFFAOYSA-N 482.911 5.649 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1 20611306 NHSMQAPGSKFYLF-CQSZACIVSA-N 471.344 5.450 0 40 JKAB Cc1cccn2c(=O)cc(COc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)nc12 21099933 RFTYXZZDNXSMEZ-UHFFFAOYSA-N 452.873 5.018 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc(Cl)cc2)[C@H]3c2ccc(OC)cc2)cc1 21487082 NNFQKXFZWNMLJS-VTGKXDFBSA-N 486.999 6.794 0 40 JKAB O=C(c1ccco1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 21796415 LOJOUJLOBBQVSB-UHFFFAOYSA-N 483.959 5.296 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22429922 LSORLIZVFKYYKI-KRWDZBQOSA-N 477.413 5.375 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3ccccc3OC)c(Cl)c2-c2ccccc2OC)o1 22534619 OKNBTKKHUBXIOH-UHFFFAOYSA-N 452.894 5.316 0 40 JKAB CCCCCCOc1ccccc1/C=c1\sc2nc(-c3oc4ccccc4c3C)nn2c1=O 26531721 JHNQIOOYQQYMMC-JWGURIENSA-N 459.571 5.379 0 40 JKAB Cc1c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCC3)oc2ccc(Cl)cc12 27663024 WDYXHVDHVBJXPZ-CQSZACIVSA-N 458.967 5.106 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc(OC)c(OC)c3)CC2=O)cc1 27792775 HPDARIFBFURCTL-NRFANRHFSA-N 455.558 5.185 0 40 JKAB Cc1ccc(C(=O)N[C@@H](N(CC2CCCCC2)CC2CCCCC2)C(Cl)(Cl)Cl)cc1 27987757 TWQHULVSWVZJIH-QHCPKHFHSA-N 473.916 6.884 0 40 JKAB COc1ccc([C@@H]2C[C@@H](NC(C)=O)[C@@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c32)cc1OC 28405361 CHSGFRVZGJDKHM-POGFHVCPSA-N 474.988 6.011 0 40 JKAB Cc1cc(C)c(NC(=O)CSCc2csc(-c3cccc(Br)c3)n2)c(C)c1 32779064 PVSNUNHUGCSKHA-UHFFFAOYSA-N 461.450 6.370 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2cc(C)cc(C)c2)c1 33718703 RMHZTFXIECHFNE-XMMPIXPASA-N 477.586 5.089 0 40 JKAB Fc1cccc(COc2ccc(C(=S)N3CCN(Cc4ccccc4)CC3)cc2Cl)c1 33743833 CBYHCFQEGIWKDM-UHFFFAOYSA-N 454.998 5.551 0 40 JKAB CN(C)c1ccc([C@H]2[C@@H](c3ccccc3)N[C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 35188547 IUYBJZJUPWWGKT-BMPTZRATSA-N 492.666 7.889 0 40 JKAB Cc1nn(-c2ccccc2)c2c1C[C@@](C(=O)c1ccccc1)(c1nc3ccccc3s1)[C@H]1CCCN21 36437839 BREZEECEHGBAQI-PDDLMNHVSA-N 490.632 6.136 0 40 JKAB C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc(F)cc1 44884545 QVHNUJNXNKVMIA-LMKMVOKYSA-N 468.981 5.744 0 40 JKAB CC(C)Oc1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 44902975 IHMPPEOETNHWRY-HHHXNRCGSA-N 460.599 5.178 0 40 JKAB C[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 59960769 ZVVKOJPJOWVEPA-FQEVSTJZSA-N 451.035 5.754 0 40 JKAB COc1ccc(CN2COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)cc1OC 61997647 JFWQPSXGNOXJSP-UHFFFAOYSA-N 457.526 5.062 0 40 JKAB biogenic CCCCOc1ccc(-c2cc3c4nnc(SCc5cccc(OC)c5)n4ccn3n2)cc1 67260679 YOVCQFCTNGHUDX-UHFFFAOYSA-N 459.575 5.524 0 40 JKAB C[C@@H](Cn1cccn1)N(Cc1coc(-c2cccc(F)c2)n1)Cc1coc(-c2cccc(F)c2)n1 69350963 BYCAXZSJPHGCDE-SFHVURJKSA-N 475.499 5.562 0 40 JKAB CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C 70708145 XINFXFISYDXMAU-AUQLTCFDSA-N 479.661 6.603 0 40 JKAB biogenic CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)NCc2ccccc2Cl)cc1 71328008 NEXSVHYEEOWKKS-UHFFFAOYSA-N 458.027 5.506 0 40 JKAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(OCc3ccc(C(C)C)cc3)cc1)CC(O)=N2 72402955 SHGJWVPYMPFMDO-JOCHJYFZSA-N 493.571 5.673 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@]1(C)O 96023610 FBFIXJZBTJKFHW-YMRXGCIXSA-N 486.693 5.383 0 40 JKAB biogenic O=C(O)c1cc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)ccc1Cl 100071621 CHERTHIULYKQID-JZKJUIAGSA-N 481.935 5.462 0 40 JKAB CCc1cccc2c(C(=O)CSc3nnc(-c4cccs4)n3[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c[nH]c12 102315601 GJHBCHGDJNOPEN-MEZWHVQBSA-N 490.698 7.023 0 40 JKAB COc1ccc(C(=O)[C@@H](C(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(OC)cc2)cc1 102951939 JTJRVIINDKVHTA-XMMPIXPASA-N 485.458 5.287 0 40 JKAB CC1(C)CC2=Nc3cc(C(=O)c4ccccc4)ccc3N[C@H](c3ccccc3Cl)C2=C(O)C1 104149344 UEWIRKYVURPXGM-AREMUKBSSA-N 456.973 7.442 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1Cc1ccccc1Cl 106682221 HFJGIWZRRCZKSU-OYKKKHCWSA-N 458.970 6.580 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cccc(Br)c2)cc1OC 107997814 QAFZBHKJXAVIKE-UHFFFAOYSA-N 490.135 5.103 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCc1c(F)cccc1Cl 214616791 KAORIKWSXYRRCG-ZMOGYAJESA-N 497.975 6.612 0 40 JKAB C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)c1cc(Br)ccc1F 217512586 ACHLOVZEXMQSIF-XMMPIXPASA-N 484.321 5.427 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 222529710 ADYFJOXBEPPXES-SSEXGKCCSA-N 494.610 5.734 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 222629990 OMDFTHZGLAETPB-INIZCTEOSA-N 467.462 5.559 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222712164 CBPKTZCBVRDNPY-NDEPHWFRSA-N 491.075 5.912 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222769595 VBIDXLAAWBVWFF-MRXNPFEDSA-N 498.410 5.050 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 222826657 BTHXANIASUHFJR-MRXNPFEDSA-N 467.462 5.808 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 223021398 HIVRBMIWWLSXRU-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 223082499 PXOYDLQQLHSQQA-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 223209967 HTFRIVKHKVNUBU-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)s2)cc1 223315958 MWFSHGKILVXUPL-UHFFFAOYSA-N 468.003 6.412 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 223331946 RWNSHICZHPKUFJ-IBGZPJMESA-N 495.516 6.177 0 40 JKAB O=C(NCCC1=CCCCC1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223351334 STKQAGODSCQZCF-SSEXGKCCSA-N 466.625 6.006 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 223392925 QCCWGCJDWQXWPC-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223456587 SVZMQWAEHCKMJA-VWLOTQADSA-N 468.956 5.154 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1C 223468619 ZVNFFWYYGCHZPB-DFBJGRDBSA-N 499.032 5.099 0 40 JKAB O=C(NCCOc1cccc2ccccc12)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 223550137 ZJWJNDAOAYIICL-UHFFFAOYSA-N 480.973 5.103 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(OC)cc1 223584536 WCFYUYBKBLEQNQ-ZBLYBZFDSA-N 493.047 5.446 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223679699 DHYIBYOLRUMJAD-INIZCTEOSA-N 453.435 5.088 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 223704767 JLDRLSWSOBRRRA-IBVKSMDESA-N 497.010 5.413 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 223722675 KFPPHMKDNFZUKE-QGZVFWFLSA-N 463.018 5.188 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 223755379 ZULSXCCVPGFOGC-JWQCQUIFSA-N 473.623 6.320 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)OC)cc3)o2)cc1 223841837 GGMUCEIGUKERHR-IZZNHLLZSA-N 499.592 5.704 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 223900789 DVQYLDVACBSPSB-JOCHJYFZSA-N 481.489 6.118 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224038120 PRKOELPRDDVUQN-IBGZPJMESA-N 457.058 5.902 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)ccc1NC(=O)C(C)C 224111899 RTSINDUQMKJENB-IZZNHLLZSA-N 487.673 6.078 0 40 JKAB CCc1ccc(OCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 224122091 GHGXPHGPGZBYHJ-HHHXNRCGSA-N 495.044 5.485 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 224196503 SEUMVGMMKHSDRW-VWLOTQADSA-N 499.438 5.539 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224340434 IRFIOWSNISSWTR-QGZVFWFLSA-N 499.866 5.832 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1Cc1cccnc1 224422747 QIFGOPUVBFRUBO-LOSJGSFVSA-N 457.578 5.259 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)c1 224543842 YPIGEEPVGHAUOW-IZLXSDGUSA-N 476.605 6.211 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1CSc1ccc(Cl)cc1 224674910 KGOIINBFPKXEJW-UHFFFAOYSA-N 465.924 7.302 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COCc1ccccc1 224751491 CIXNJPVVSGEYMA-UHFFFAOYSA-N 479.020 5.726 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224782445 WBXGIKCOOVIYCV-SANMLTNESA-N 463.021 5.356 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224788036 PKZMAHQRIVLSMY-NDEPHWFRSA-N 456.630 5.319 0 40 JKAB CCOc1ccc(C(=O)NC2CCCCCCC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224839838 NHYVLPSDDCZZJW-UHFFFAOYSA-N 493.069 5.402 0 40 JKAB CCCCc1ccc(N(Cc2ccc(C(=O)NCC3CCCCC3)cc2)S(C)(=O)=O)cc1 224885846 ZLRHFIZHZXSMGU-UHFFFAOYSA-N 456.652 5.306 0 40 JKAB Cc1cccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225114506 PWXIABYWIZTGJS-SANMLTNESA-N 497.466 6.009 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 225126162 AIWWHKVIVRIKDS-UHFFFAOYSA-N 482.671 5.100 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225213328 QDSVPCRLQDYFPA-JKSUJKDBSA-N 485.452 5.698 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCSc3ccc(Cl)cc3)c2)cc1 225288655 JLOYHAGBKUYCBB-UHFFFAOYSA-N 483.102 6.947 0 40 JKAB CCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225458880 XDROWBVSPXTXPV-HSZRJFAPSA-N 471.439 5.248 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(Cl)cc1 225572482 HHEYNHRSQYBMMS-XMMPIXPASA-N 467.034 5.127 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 225588113 FFYZBXLNOKZAGJ-HTAPYJJXSA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 225617370 GHHTVJIRKXBFFU-AOMKIAJQSA-N 499.479 6.088 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1C 225783459 HOCNWJUYKCCJKW-UHFFFAOYSA-N 458.992 5.182 0 40 JKAB CCCCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225942457 SWOBFELPOWBWKH-UHFFFAOYSA-N 478.658 5.518 0 40 JKAB CCCCc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 225985177 YTDZSAXNQZVIDE-UHFFFAOYSA-N 450.604 5.344 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2OC)cc1 248184091 GJLWAMOELXFABW-URXFXBBRSA-N 465.347 5.709 0 40 JKAB COCc1ccc(OC)c(CN2CCC[C@H](c3cc(N4CCCCC4)nc(-c4cccnc4)n3)C2)c1 257287043 POGQFDCXMFKBCF-DEOSSOPVSA-N 487.648 5.064 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2c(Cl)cccc2Cl)C1 257300136 RTAXDHRPMKAICM-JWQCQUIFSA-N 485.411 5.378 0 40 JKAB Cc1nn(C)c2ccc(C(=O)N3CCC[C@@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)cc12 257315129 UZZYNXGONTWKRL-HXUWFJFHSA-N 478.518 5.982 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCc2ccc(Cl)cc2Cl)cc1 408602889 BGKFINIMMQAAQS-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB COc1ccc(N(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(OC)cc2)cc1 408622302 BVDJVPZSKVPPQL-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2C)c(C)c1 408631073 ZRYAFQUYWJSMRV-UHFFFAOYSA-N 496.938 6.337 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)ccc1OCc1cccc2ccccc12 408633315 XRUITDZIQAVONK-UCQKPKSFSA-N 462.527 5.727 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408639878 GMHGFIRDTZVMMB-HXUWFJFHSA-N 456.929 6.277 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Cl)c1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408649303 DDHVTCSHHYPUKL-TUUBTQOTSA-N 454.740 5.438 0 40 JKAB Cc1cc(NC(=O)COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)c2ccccc2)c(C)cc1Br 408664751 TVXBLKBGBQWRDB-ZRGHVXQMSA-N 484.390 5.093 0 40 JKAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 408680012 XPSKJXZTIYQSEP-UHFFFAOYSA-N 457.744 6.696 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c(C)c1 408694391 FMNXCGINZBOHCV-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(F)cc2)c1 408696173 XFYFFDFEKVHYIB-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc1 408718390 WFGRAYCLTLSUPY-IINORCHSSA-N 489.314 5.682 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccc(Cl)cc3Cl)sc2-c2ccccc2)cc1 408721896 BEIPRENEEKRAIW-UHFFFAOYSA-N 455.366 7.045 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3Cl)cc2-c2ccc(-c3ccccc3)cc2)cc1 408726711 SVKUJUOVHGGTJD-UHFFFAOYSA-N 498.413 8.074 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc(Cl)c1O 408812914 PVBLLWQUEBAMBO-BGFDVPSISA-N 472.030 6.498 0 40 JKAB C[C@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408927676 ZHMNWUKOUKSDLU-SFHVURJKSA-N 462.596 5.760 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccccc4Cl)cc3)C(=O)O2)cc1 409003621 IQJDNNHFMXPJPJ-UQQQWYQISA-N 461.945 6.442 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)C1=O 409019500 JLQWLVWFGDTEQQ-PCXKXAPESA-N 489.977 5.306 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2cccc(C)c2C)cc1 409029119 WLUDRHWRRISMBW-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1 409057132 UIOZQFIKSYABIR-UHFFFAOYSA-N 491.440 5.694 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)C1=O 409061135 VZAKTBZTLTUXLR-MOSHPQCFSA-N 490.419 6.182 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Br)cc2)cc1 409094625 FBIRCAYBQBSTPI-UHFFFAOYSA-N 493.430 5.660 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccccc2)c1 409106015 KKUBUNOIERSCSX-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C(=O)NCc2ccccc2)c1C 409112274 FQMKCBRKNNGNIY-UHFFFAOYSA-N 456.951 5.069 0 40 JKAB Cc1ccc(Cl)cc1NCc1ccc(OCc2ccc(Br)cc2)c(Cl)c1 409122252 ZNVAMUUZQXVPTF-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)O[C@@H](C)CC)C1=O 409202352 RWPSWDIUIKKCCX-VAPZLISRSA-N 497.657 5.931 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409231632 DMZRCXRUXUGVOH-YDZHTSKRSA-N 494.950 5.858 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C1=O 409237710 BHUJZWRTTOUEKK-WOJGMQOQSA-N 486.804 6.299 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1 409265355 HSVVFZKIFOTXGP-UHFFFAOYSA-N 450.607 6.648 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409265651 NEUCIGAGCRUDBH-PWXYAVEVSA-N 462.515 7.254 0 40 JKAB Cc1cc(C)c(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 409389572 QLDZVBHJYLMXLS-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB Cc1cc2nc3s/c(=C\c4c(OCc5ccc(F)cc5)ccc5ccccc45)c(=O)n3c2cc1C 409392411 MHJPXSORUAMNGB-DICXZTSXSA-N 480.564 5.945 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2C)c1 409411242 VDEDVRCWEPSJJU-UHFFFAOYSA-N 487.419 5.736 0 40 JKAB CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@@]12C 584578311 PYXFVCFISTUSOO-ZABUTHAJSA-N 460.743 6.501 0 40 JKAB CCCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccccc3Cl)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264436 BVNCGRLWUBQVST-QNLWLWTNSA-N 460.954 5.526 0 40 JKAB CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccc(C(C)(C)C)cc4)ccc3O2)cc1 585267713 PRWZGOGITQMHPO-JGCGQSQUSA-N 499.651 6.210 0 40 JKAB CCc1nccn1CCOc1cccc(CN2CCC(COc3ccc(C)cc3C)(OC)CC2)c1 585272377 IGHUWTCWXBZAPC-UHFFFAOYSA-N 477.649 5.201 0 40 JKAB CCCn1cnc2cc(C(=O)N3CCCCCCCCN(C(=O)C4CC4)c4ccccc4C3)ccc21 643556725 PGGMEBMFYZIREH-UHFFFAOYSA-N 486.660 6.186 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)Cc1ccc(F)cc1 643584924 WOKHSXSQFBOSDB-DEOSSOPVSA-N 468.613 5.337 0 40 JKAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2cccc(OCCn3ccnc3C)c2)CC1 2037931682 NVYBMRNNYFLMGC-MUUNZHRXSA-N 463.622 5.029 0 40 JKAB Cc1cccc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@@H]3c3ccccc3)CC2)n1 2037978291 NKFMUHIYANSBCA-NDEPHWFRSA-N 454.618 5.102 0 40 JKAB CCOC(=O)c1c(NC(=O)Nc2cccc(C(F)(F)F)c2)sc2c1[C@@H](C(=O)OCC)CC2 642452 YPNAGIRRTNSBSO-ZDUSSCGKSA-N 470.469 5.181 0 40 JKAB O=C(NC(=O)c1cccc(C(F)(F)F)c1)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1 719123 ARYNOTVNJQQCOZ-UHFFFAOYSA-N 460.359 5.205 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Oc3c(C)cccc3C)n2-c2ccccc2)cc1OC 832543 FFLRVHLJSFWCOY-UHFFFAOYSA-N 475.570 5.266 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)C3CCCCC3)cc2s1)NCCc1ccccc1 1061739 MBYYZBRVYGPZGM-UHFFFAOYSA-N 453.633 5.266 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 1224476 GNHXSAXOXRXXRF-UHFFFAOYSA-N 485.609 5.581 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4C)cc3n2)cc1Cl 1256122 NHWPTXBZAXNVLG-UHFFFAOYSA-N 479.993 5.135 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327373 QQOPVIQNYXQIOZ-UHFFFAOYSA-N 461.949 5.467 0 40 JKAB Cc1nc(C(=O)Nc2cccc(C(F)(F)F)c2)nn1-c1cc(OC(C)C)c(Cl)cc1Cl 1400993 DCDHTOLHBSNSMJ-UHFFFAOYSA-N 473.282 5.941 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1 2079306 NTASLZPAMWAGQC-UHFFFAOYSA-N 460.393 6.340 0 40 JKAB Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(C)c4ccc(OC(F)(F)Cl)cc4)c3n2)cc1 2192411 URDVMKXTVWKUIX-UHFFFAOYSA-N 492.860 6.087 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccc(C)cc2)cc1 2199109 IKXKPRIAURZQEZ-UHFFFAOYSA-N 472.614 5.811 0 40 JKAB O=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1)c1ccc(Cl)cc1 2205466 PJDSXMSPGJSQSC-UHFFFAOYSA-N 455.691 6.095 0 40 JKAB biogenic Cc1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(Cl)cc2)c1 2215633 HNCUCJMQHNNYBG-UHFFFAOYSA-N 464.978 5.539 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2cccc(C)c2C)cc1Cl 2254223 YSOQKZHKOPXGLZ-UHFFFAOYSA-N 463.917 5.960 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCc3c(F)c(F)c(F)c(F)c3F)cc12 2281663 FGHHTBKDXXPMDY-UHFFFAOYSA-N 462.370 6.551 0 40 JKAB biogenic CCCCSc1nc2ccc(I)cc2c(=O)n1-c1ccc(C)cc1 2293633 TXRUZJUBWHIPFF-UHFFFAOYSA-N 450.345 5.191 0 40 JKAB Cc1ccc(C(=O)N(c2ccccc2)[C@H]2C[C@H](C)N(C(=O)c3ccco3)c3ccccc32)cc1 2312838 XTAUCMMEZFQXMG-LVXARBLLSA-N 450.538 6.415 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2ccccc2-c2ccccc2)cc1 2320953 YELDWPLTQIMFTD-UHFFFAOYSA-N 476.576 6.598 0 40 JKAB CC(C)O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(Cl)cc1Cl 2384802 XAISXSZMODIHSQ-DLLPINGYSA-N 477.372 7.199 0 40 JKAB CCc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1 2432873 CGRKSKSQCBZXCH-UHFFFAOYSA-N 473.620 7.534 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)cccc2c1=O 2642460 ZYERWJGEHXQXPQ-UHFFFAOYSA-N 482.319 5.871 0 40 JKAB O=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)c1ccccc1Br 2655604 QOJFCILTONBNJP-UHFFFAOYSA-N 455.739 5.914 0 40 JKAB COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C1c2ccccc2Oc2ccccc21 2751572 GZGIVVXBBRLWOD-UHFFFAOYSA-N 475.953 6.731 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccc(Cl)c(NC(=O)C(c2ccccc2)c2ccccc2)c1 2756614 FWDCVVCWMCLTCA-UHFFFAOYSA-N 475.375 7.016 0 40 JKAB Cc1cc(OCc2ccc(C(=O)Nc3c(C)nn(Cn4cc(Cl)cn4)c3C)o2)ccc1Cl 2796279 QRKBFHTWNKGVLW-UHFFFAOYSA-N 474.348 5.242 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccc(Br)cc2)c2ccccc2)c1 3224208 QUHOOSVPYIFRPM-OAQYLSRUSA-N 452.304 5.189 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1ccc(-c3ccccc3)cc1)CC2 3224783 AVGBLFVHJSTLIO-HHHXNRCGSA-N 455.579 6.220 0 40 JKAB O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1Sc1ccc(F)cc1)c1ccc(Cl)cc1 3227060 QSJKIMHPSRHLHT-DNQXCXABSA-N 469.990 6.499 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3cccc4ccccc34)c3ccccc3n2)cc(OC)c1OC 3241814 RGZYHKQSUCGQFY-UHFFFAOYSA-N 464.521 6.333 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc(OC)c1OC 3245273 JXVTXCHNNLOICX-UHFFFAOYSA-N 483.351 6.487 0 40 JKAB Cc1nn(CCc2nc(-c3ccc4ccccc4c3)cs2)c2[nH]c(=O)cc(C(F)(F)F)c12 3253398 HKMSPEXJSADFOZ-UHFFFAOYSA-N 454.477 5.571 0 40 JKAB Cc1ccccc1-n1c(SCCOc2ccc(Br)cc2)nnc1-c1cccnc1 3302891 XJRJZIZENHTKGM-UHFFFAOYSA-N 467.392 5.571 0 40 JKAB O=C1OC(c2ccc(Cl)c(Cl)c2)=N/C1=C\c1ccc(-c2ccccc2Br)o1 3361463 IKIKQBPKRPKPGK-YVLHZVERSA-N 463.114 6.360 0 40 JKAB CC[C@@]1(C)Cc2ccccc2-c2nc(S[C@H](C)C(=O)N(c3ccccc3)c3ccccc3)[nH]c(=O)c21 3771759 HWRGDMGFKASBNL-KEEVHDRGSA-N 495.648 6.506 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccccc1I 4109784 VCDPNYNLKUBCSM-UHFFFAOYSA-N 460.237 5.163 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc4c(c3c2)CCCC4)cc1 8439016 HYPUHPFKMUFBAK-UHFFFAOYSA-N 473.594 6.471 0 40 JKAB CCc1ccc(-c2nc3c(c(SCc4ccc(F)cc4)n2)Cc2c(CO)cnc(C)c2O3)cc1 8589120 XPQYTQDQMGXMIZ-UHFFFAOYSA-N 473.573 6.030 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C(F)(F)F)cc4)sc3n2)cc1OC 8590070 VGPFDGIGILLFFV-UHFFFAOYSA-N 473.476 5.834 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(C)c(C)c2)cc1 8604830 AZMRJCREWATXOR-UHFFFAOYSA-N 485.565 5.488 0 40 JKAB aggregator CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H](C)[C@](Br)(C(C)=O)[C@@]4(C)CC[C@H]32)C1 8740190 UZRDIAJZUXAVEP-XDQLJBKASA-N 453.461 5.930 0 40 JKAB biogenic CCCCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 8816183 NPBJCJLAZXKZOF-SANMLTNESA-N 452.558 6.143 0 40 JKAB Cc1ccccc1OCc1c(C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)oc2ccccc12 8818921 KXMGJIAXUWIPFX-UHFFFAOYSA-N 488.996 7.273 0 40 JKAB CCC(=O)N(CC[C@@]1(c2ccc(C)cc2)CCO[C@@H](C(C)C)C1)Cc1ccc(OC(C)C)cc1 9008032 GABQDTCSORNSIW-PQHLKRTFSA-N 465.678 6.684 0 40 JKAB biogenic CCCCCCOc1ccc([C@H]2Oc3ccc(OC)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9041549 NPIORAZRLXIAIE-LMSSTIIKSA-N 456.586 6.897 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(S(=O)(=O)C1=Cc3ccccc3CC1)CC2 9126311 IIWLXHQZVYDAMD-RUZDIDTESA-N 467.612 5.030 0 40 JKAB COC(=O)c1ccc(CSc2nnc(-c3ccccc3OC)n2-c2ccc(Cl)cc2)o1 9127216 XAJURUUKGGYICO-UHFFFAOYSA-N 455.923 5.268 0 40 JKAB Cc1ccccc1OCc1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)n1-c1ccccc1 9130903 PBROYBWSDVUYTM-KRWDZBQOSA-N 479.993 5.322 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccc(Cl)cc4)nn32)cc1 9159454 FUCHBSHAJAKLRM-XDKDIUNFSA-N 485.975 5.738 0 40 JKAB CCC1=NN(c2ccccc2)[C@@]2(SC(C(=O)OC)=NN2c2ccc(OC)cc2)c2ccccc21 9281873 CZICVWNJEUTVHP-SANMLTNESA-N 472.570 5.180 0 40 JKAB CC(C)(C)c1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1 9307294 OMJKCMOFUZOAOQ-UHFFFAOYSA-N 451.983 5.497 0 40 JKAB CCOC(=O)[C@H](C)Oc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1-c1ccccc1 9323604 QVXHLEFCTUERCI-KRWDZBQOSA-N 484.504 6.212 0 40 JKAB biogenic Cc1ccccc1-n1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nnc1-c1ccncc1 9339478 CZRKNGXDZUASLF-UHFFFAOYSA-N 484.629 5.359 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)n2)cc1 9367399 ANULSQVVZRRAFZ-ROUUACIJSA-N 469.632 5.037 0 40 JKAB Oc1cc(OCc2ccc(Cl)cc2)ccc1-c1ncncc1-c1ccc(Br)cc1 9409707 HFFZXLMYKYPAIH-UHFFFAOYSA-N 467.750 6.511 0 40 JKAB biogenic CCN(CC)c1cc(C)nc(Nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2)n1 9572520 KUFMPBIIVQDLQT-UHFFFAOYSA-N 453.612 5.101 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3ccccc3OC(F)F)c2n1 9589061 AROLWDPNGOIVTK-UHFFFAOYSA-N 485.270 5.012 0 40 JKAB O=C(CSC1=NC2(CCCC2)N=C1c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 9599212 GGHULEAUHXLELI-UHFFFAOYSA-N 466.821 6.490 0 40 JKAB COc1ccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OC 9599994 FSJAVQGPKGHWON-UHFFFAOYSA-N 456.376 5.407 0 40 JKAB CCN(C(=O)Nc1cc(OC)ccc1OC)c1nc(-c2ccc(Br)cc2)cs1 9607047 XQAVKGOHIJVPKK-UHFFFAOYSA-N 462.369 5.648 0 40 JKAB COc1cccc(N(C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c2nc3ccccc3s2)c1 9634355 MEKMFUFISZNMEF-IBGZPJMESA-N 457.555 5.018 0 40 JKAB Cc1ccc(C(=O)CSc2nnc3n(-c4cc(C)ccc4C)c(=O)c4ccccc4n23)c(C)c1 9672427 WRJXCMIDLWFOLS-UHFFFAOYSA-N 468.582 5.242 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cc2Cl)c1 9725402 MZCUUHGAFZYZDQ-UHFFFAOYSA-N 479.783 5.180 0 40 JKAB CCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)s1)C1CC1 9831843 WVBMSQHIVMCINK-HNNXBMFYSA-N 452.605 5.230 0 40 JKAB Cc1cc(F)ccc1-n1nnc(-c2nsc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)c1C 9941059 JZPRDIOXYKVCLD-UHFFFAOYSA-N 450.543 5.092 0 40 JKAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nnc1-c1cccnc1 10021530 QBJPPEJMHDUGFX-LCABBPNISA-N 450.652 5.969 0 40 JKAB O=C(Nc1ccccc1C(=O)NCCCn1ccnc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 10313260 HKLHIAWQIMQHHB-UHFFFAOYSA-N 483.355 5.522 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 10314644 SUNJCOQWLJOSSI-UHFFFAOYSA-N 478.957 6.185 0 40 JKAB C[C@]12CC[C@@H]3c4ccc(OCc5c(F)c(F)c(F)c(F)c5F)cc4CC[C@H]3[C@@H]1CCC2=O 11865797 YICMAVKYWQMGFT-LEUODAHVSA-N 450.447 6.386 0 40 JKAB biogenic COc1cc(/C=C2/C(=O)Nc3ccccc32)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 12484696 AIUGINBGVJWJMO-YBFXNURJSA-N 468.431 5.224 0 40 JKAB Brc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 12495629 FEWYZWSWKDPKPW-HYBUGGRVSA-N 463.331 5.463 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(-c2ccc(NC(=O)c3ccccc3)cc2)n1C 12496525 NLMFGSUDCNZDKG-IBGZPJMESA-N 485.613 5.471 0 40 JKAB CCOc1ccc(N2C[C@@H](C(=O)N(Cc3ccccc3)c3nc4ccc(C)cc4s3)CC2=O)cc1 12632393 WYXGLXNIECXZBU-NRFANRHFSA-N 485.609 5.590 0 40 JKAB CCN(CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 12703871 GFZSGYGDBHOUJJ-UHFFFAOYSA-N 455.002 5.174 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)C1CCCCC1 12743785 UMIVXFQHNHJPIP-UHFFFAOYSA-N 452.599 5.210 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)NC12CC3CC(CC(C3)C1)C2 12780027 INXCVMRZIYCDOY-PXRHCINRSA-N 462.413 5.065 0 40 JKAB CCCn1c(SCC(=O)N[C@@H](c2ccccc2)c2ccc(OC)cc2)nnc1-c1cccc(C)c1 12873548 GJXBSJSGNSWZTO-SANMLTNESA-N 486.641 5.670 0 40 JKAB Brc1ccc(-c2nnc(CSc3nnc(Cc4cccs4)n3C3CC3)o2)cc1 13117731 JOVQNOUXWRJYTO-UHFFFAOYSA-N 474.409 5.370 0 40 JKAB CCCOc1ccccc1OCC(=O)N(c1nc(-c2ccc(C)cc2)cs1)c1cc(C)ccc1C 13133783 CWVPZKJIQMOMLS-UHFFFAOYSA-N 486.637 7.268 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)CSc2nnc(-c3ccc(C)cc3)n2C)c2ccccc21 13134222 YPCMCBJJWACMML-UHFFFAOYSA-N 466.610 6.407 0 40 JKAB O=C(Nc1ccc2nc(Cc3ccccc3)n(Cc3ccc(-c4ccccc4)cc3)c(=O)c2c1)C1CC1 13496507 KIPQJVLJXHYCAK-UHFFFAOYSA-N 485.587 6.051 0 40 JKAB COC(=O)c1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 13502397 YSVNOYDAVZKJHU-SANMLTNESA-N 485.584 5.014 0 40 JKAB Cc1cccc(N(C(=O)c2ccoc2C)[C@@H](C(=O)NCCc2ccccc2)c2ccc(F)cc2)c1 13503529 BGUZAAJRRDEYFF-HHHXNRCGSA-N 470.544 5.783 0 40 JKAB CC(C)[C@@H]1C[C@](CCNC(=O)N2c3ccccc3Sc3ccccc32)(c2ccccc2)CCO1 13774247 JOGHRHDOWPDCGV-ABYGYWHVSA-N 472.654 7.162 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 13777800 HKWRSWSGKMZKGC-QHAWAJNXSA-N 473.743 5.698 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4Cl)n3C)n2)cc1 14067798 JNMTZMAYYZKXTO-UHFFFAOYSA-N 455.996 5.298 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1ccc(C(C)(C)C)cc1 14272314 ZJDOGWZEBFHEGY-UHFFFAOYSA-N 472.585 6.942 0 40 JKAB COc1ccc(NC(=O)c2sc3c(c2C)[C@@H](c2cccc(C(F)(F)F)c2)CC(=O)N3)cc1 15106707 DLLCLFSCEOTHDE-QGZVFWFLSA-N 460.477 5.810 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccc(F)cc1 15783666 CAWFBIMXEDFTTE-XZOQPEGZSA-N 486.572 5.177 0 40 JKAB COc1ccc([C@H]2C[C@H](c3cccc(Br)c3)N(Cc3ccc(F)cc3)c3nnnn32)cc1 15830016 JXUAMEMKHUIDLU-DHIUTWEWSA-N 494.368 5.324 0 40 JKAB COc1ccc(NC(=O)CC23CC4CC(C2)CC(CC(=O)Nc2ccc(OC)cc2)(C4)C3)cc1 15906258 OVSORNRIQOORKR-UHFFFAOYSA-N 462.590 5.648 0 40 JKAB Clc1ccc(Oc2sc(Nc3ccc(Br)cc3)nc2-c2ccccc2)cc1 16492314 RCFGKIDJCRKSHQ-UHFFFAOYSA-N 457.780 7.762 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C)cc4Cl)c3)nc2c1 16611171 QKAPMRDVVPFRMK-INIZCTEOSA-N 478.017 7.097 0 40 JKAB CCOc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)ccc1OCc1ccccc1Cl 16689257 ASDXLIRGKKNXFL-ILGMFUTISA-N 454.054 7.156 0 40 JKAB COc1ccc2c(c1)CC[C@H]1C(C(F)(F)F)=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@H]21 16957332 RKJWGINWNACUPG-IEBWSBKVSA-N 463.912 6.514 0 40 JKAB CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 18206434 GXPWKMBLSASAPE-PVHODMMVSA-N 486.568 5.234 0 40 JKAB COc1ccc(CN2CCCN(Cc3ccc(OC)cc3OC)C2c2ccc(F)cc2)c(OC)c1 19326114 KKEAILHGNORWRM-UHFFFAOYSA-N 480.580 5.267 0 40 JKAB O=C(Nc1cc(Cl)c(NC(=O)c2ccc(Cl)cc2)cc1Cl)c1ccc(Cl)cc1 19691133 DZYBOYXRAXODSV-UHFFFAOYSA-N 454.140 6.805 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3CC(=O)[C@@]2(O)C1 19801986 QEDZDAWIPDLZAN-HENFTZFKSA-N 460.699 6.333 0 40 JKAB biogenic,in-vitro O=C(Nc1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20048980 RTKAFNUOFUUURD-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB CCc1c(C)sc2[nH]c(=S)n(-c3cnn(Cc4ccc(Cl)cc4Cl)c3)c(=O)c12 20191593 OUEXDUZLYOXGQH-UHFFFAOYSA-N 451.404 5.532 0 40 JKAB COC(=O)c1ccccc1NC(=O)N[C@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20220935 ANAMAZZBZSNIEL-HXUWFJFHSA-N 462.893 5.088 0 40 JKAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(C(C)C)cc1 20293975 CTEHAJJGIQWSPZ-UMGGQSCQSA-N 455.576 5.319 0 40 JKAB O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)Nc3cccc(Cl)c3Cl)ccc21 20766827 AQMXMVBJUJQMEI-UHFFFAOYSA-N 479.360 5.526 0 40 JKAB COc1ccc([C@@H](NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc2)cc1 22096017 FPXVBYSCHVBAKX-DEOSSOPVSA-N 469.507 5.231 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 22248722 BDPPDTSIWNYMPR-UHFFFAOYSA-N 499.338 5.060 0 40 JKAB COc1cccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)c1 22274405 XXVFKIUUMRNZTK-UHFFFAOYSA-N 488.565 5.322 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1C 22428176 MBBKNIAVGAEKEN-SANMLTNESA-N 464.631 5.402 0 40 JKAB O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCN(c2ccccc2O)CC1 23077825 RBRLGTLGTUBHPM-UHFFFAOYSA-N 488.385 5.332 0 40 JKAB Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2cccc(OCCC(C)C)c2)cc1 24193215 BIYHDEWEHDOGHK-RUZDIDTESA-N 491.609 5.751 0 40 JKAB O=S(=O)(c1cccc(Cl)c1Cl)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 24707903 BCSLEKBIIOASGT-UHFFFAOYSA-N 458.754 5.050 0 40 JKAB C[C@H](c1nnc(SCCCC(=O)c2cccs2)n1-c1ccc(F)cc1)N1CCCCC1 24918710 CEACOEXGKLDDDH-QGZVFWFLSA-N 458.628 5.770 0 40 JKAB CCN(C(=O)COc1ccc(Br)cc1)[C@@H](c1ccc(OC)cc1)c1c[nH]c2ccccc12 27993320 LAUOJJBHQZAKSI-SANMLTNESA-N 493.401 5.956 0 40 JKAB O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccccc1SCc1cn2ccccc2n1 30479164 PPQREURKCWIHQC-UHFFFAOYSA-N 456.571 5.115 0 40 JKAB O=C(c1cc(Br)ccc1-n1cccc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 32089821 BNCYEBGSVKIECQ-UHFFFAOYSA-N 459.771 5.017 0 40 JKAB O=C(CSc1nnc(-c2cc(-c3ccccn3)nc3ccccc23)o1)N[C@@H]1CCCc2ccccc21 32810119 FTNHOQNIKRPCFT-JOCHJYFZSA-N 493.592 5.633 0 40 JKAB COc1ccc(NC(=O)Nc2ccc3nc(SCc4ccccc4)sc3c2)c(OC)c1 33018517 OPVQLBDAFIIRKF-UHFFFAOYSA-N 451.573 6.250 0 40 JKAB Cc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccccc4)sc3c2)c1 33018900 MXZMIMBEQAZUJG-UHFFFAOYSA-N 462.600 5.657 0 40 JKAB CN1c2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2-c2ccccc2S1(=O)=O 33271859 HOTYPQYRLDTOGC-UHFFFAOYSA-N 466.868 5.417 0 40 JKAB CCOc1cc(/C=C2/S/C(=N/c3ccccc3F)NC2=O)ccc1OCc1ccc(Cl)cc1 35645856 HADSRFSFVWREJO-OEAKJJBVSA-N 482.964 6.348 0 40 JKAB CCOc1ccc(C2=NN3[C@H](c4ccc(SC)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 36352235 DJXFIHAGOQDURC-NOZRDPDXSA-N 450.991 6.703 0 40 JKAB O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)/C(=C/Nc2ccc(Cl)cc2)S1 36633807 NUDKJYIHTYPWIO-IQDKPADRSA-N 493.419 7.363 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 38756848 DTBVIEOKEFBILJ-DEOSSOPVSA-N 450.604 5.075 0 40 JKAB Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2Sc2ccccc2)CC(=O)N3)cc1 40400427 MQVKPUOUIFAJNT-IBGZPJMESA-N 497.580 5.038 0 40 JKAB CCCCOc1ccc2oc(C)c(C(=O)Nc3nnc(SCc4ccccc4Cl)s3)c2c1 46086815 NTIADRRFMLVODX-UHFFFAOYSA-N 488.034 6.970 0 40 JKAB CNC(=O)c1sc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)nc1C 51330449 TZQAVPRBGXWYKD-AJAAMBESSA-N 478.568 5.890 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CN(C)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 58160624 BHFLTFCNXXCCAH-UHFFFAOYSA-N 455.587 5.086 0 40 JKAB CCOC(=O)c1c(NC(=O)CSCc2ccc(Br)cc2)sc2c1CCCC2 58824477 KYUVVBIHCCAVQU-UHFFFAOYSA-N 468.438 5.438 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 67239933 CMZRSVCPUFRMBP-UHFFFAOYSA-N 481.021 5.884 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1)c1cc(Br)ccc1Cl 72229875 ZXYGIIZVJDWPLM-IBGZPJMESA-N 451.147 6.090 0 40 JKAB COc1ccccc1NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 72325184 JUEFEVUAKWLFGJ-PYAQVZDUSA-N 497.720 6.041 0 40 JKAB biogenic COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccc(F)cc3)C2)c(OC)c1 95945303 CQHUYMZNAWZDJM-GOSISDBHSA-N 473.298 5.190 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(O)=C2[C@@H]1c1ccc(C)cc1 100426721 IPCAEQRCTCFXDU-LGGPFLRQSA-N 471.000 7.609 0 40 JKAB CC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccc(Cl)cc34)c2)cc1 101379340 XKVPSBDLCQFOPW-BKMJKUGQSA-N 475.932 5.565 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc(Cl)c3)CC(O)=C2[C@@H]1c1ccc(C)cc1 102487185 YWMKWXWZIVCSFE-LGGPFLRQSA-N 471.000 7.609 0 40 JKAB COc1cc([C@@H](c2c(O)n[nH]c2C)[C@@H]2C(C)=NN=C2O)ccc1OCc1c(Cl)cccc1Cl 102553046 VURMXIKCTUTWBL-PZJWPPBQSA-N 489.359 5.412 0 40 JKAB COc1ccc([C@H]2CC3=Nc4onc(C)c4[C@@H](c4ccc(Cl)cc4Cl)C3=C(O)C2)cc1 102732406 GODFNYGEYJECIK-RCDICMHDSA-N 455.341 6.906 0 40 JKAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 102864377 OTRMFXSWOBENJI-YPAWHYETSA-N 486.877 5.718 0 40 JKAB CCCCOc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(C)C)cc1 103137861 YCKGNRQTJYKEQY-MHZLTWQESA-N 460.618 7.314 0 40 JKAB CSc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc1 104164940 GGKFSTMHFSOVNW-DMAMZFHHSA-N 492.038 5.360 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)[C@H]2O 118916166 DAWZZEGVIPPTIP-MANYACQQSA-N 462.552 6.263 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 222241753 FVQWKJIQANKNAA-BMAQFFHMSA-N 489.571 5.711 0 40 JKAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223202267 APZJVEIMFMPQIP-RUZDIDTESA-N 466.984 5.391 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1C(C)C 223339697 FIQRCTGGTIPNPZ-NRFANRHFSA-N 463.643 6.789 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 223358528 PUKSIXOMJALUDT-CUBQBAPOSA-N 456.630 5.401 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 223360539 LUBWYYTXXVZUMN-IBGZPJMESA-N 485.839 5.748 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 223426664 CIJBKZBCDLBXJI-UFHPHHKVSA-N 456.630 5.401 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 223427161 XAZBJPWQKNUSSG-VAVYLYDRSA-N 470.657 5.709 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 223431924 BRKREIJNWPQJPD-JWQCQUIFSA-N 458.562 5.193 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 223441343 NQKQOWDQUCYQCH-FTJBHMTQSA-N 490.028 6.485 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)cc3C)ccc2Cl)c(C)c1 223966141 NNDUWVXGVZKYPI-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 223973234 ZSTIXCKIEIYTGZ-UHFFFAOYSA-N 480.630 5.174 0 40 JKAB Cc1nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)c(Br)cc1Cl 223980980 RYMQVCVYNYGJSZ-UHFFFAOYSA-N 456.812 5.743 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224022810 GVDNCHQLCLOOQU-RPBOFIJWSA-N 454.555 5.087 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1 224149962 UZGYNWZXZJGWIZ-MRXNPFEDSA-N 495.458 5.153 0 40 JKAB Fc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c(Br)c1 224184075 ZECHLBNNVWPUMJ-GOTSBHOMSA-N 494.389 6.420 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccc(Cl)c(C)c1 224208302 HSKZHRBVIJSIHD-UHFFFAOYSA-N 486.011 7.079 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)c1 224314498 FSOZILCFNRLJMZ-RPBOFIJWSA-N 457.624 6.620 0 40 JKAB COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1CSc1ccc(Cl)cc1 224349316 ZPADWHOUWAMIFF-UHFFFAOYSA-N 451.897 6.912 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)c(C)c1 224421208 NOAAIWSAYJRRGP-SFHVURJKSA-N 465.421 5.179 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 224425133 FFBRZZBLYVGUFL-VWLOTQADSA-N 478.633 5.473 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 224493376 MWQWDXXNNGAWPB-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 224525991 MHCCRMQHWJGPBQ-HSZRJFAPSA-N 477.432 5.547 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccccc1C(C)C 224567164 HBFRFZZIEIAORO-UHFFFAOYSA-N 495.619 7.619 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224810393 SZEJSRJKNWQYDG-NDEPHWFRSA-N 472.629 5.155 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(N2CCCC2)cc1)S(=O)(=O)c1ccccc1 224900751 GRXSXXHECKPVGJ-UHFFFAOYSA-N 484.021 5.083 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224928922 KDQFOZTWCNVURM-GOSISDBHSA-N 477.432 5.547 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224977806 UKHCXHAIEKDQMJ-IAGOWNOFSA-N 451.007 5.044 0 40 JKAB O=C(O)C[C@@H](NC(=S)Nc1cccnc1Sc1ccc(Cl)cc1)c1ccc(F)cc1 225222744 UDVMUHROGIYGIJ-GOSISDBHSA-N 461.971 5.528 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 225242510 RGSUWLSFKHFUIH-ZWKOTPCHSA-N 465.034 5.683 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225366572 HFPQBSGETZKGMI-RTWAWAEBSA-N 452.639 5.257 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225415873 NEPZCTWEIOGBQI-IAGOWNOFSA-N 497.488 5.567 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 225481218 OSFCLUUKPXHLQK-NDEPHWFRSA-N 474.620 5.541 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225580830 YGMYSQZOZLWZAS-UHFFFAOYSA-N 473.375 6.776 0 40 JKAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)cc1 227547098 KMRWOQIJCCGKRW-RPQLRNILSA-N 473.572 5.930 0 40 JKAB Cc1cc(C)nc(O[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1 238832130 GDXPNZGBOZVYOH-QAQDUYKDSA-N 461.406 5.251 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 245190597 WCGUUGGRBIKTOS-LPIBTHSCSA-N 456.711 7.090 0 40 JKAB Cn1cc(CCCc2nc(N3CCCC[C@H]3CCc3ccccc3)ncc2C(=O)O)c2ccccc21 257227868 FRHMMOOWYHPJMM-DEOSSOPVSA-N 482.628 5.834 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3ccc4[nH]ncc4c3)CC2)cc1NCc1ccncc1 257285627 PIANBKDNLYCYHN-OAQYLSRUSA-N 453.590 5.363 0 40 JKAB O=C(c1ccc2nc(C(F)(F)F)[nH]c2c1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257310126 UDUAOSFMNQOWQN-IBGZPJMESA-N 471.870 5.669 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2Cl)Cc2cccc3[nH]ccc23)C1 257321288 WAZHGBDUNVCYET-KAYWLYCHSA-N 490.003 5.205 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(Cl)cc(Br)c3OC)N21 260762766 HIJZZNUBRUWUKJ-JLZZUVOBSA-N 452.805 5.486 0 40 JKAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccccc1 408552742 NLNZBFRVXPPOHE-HNNXBMFYSA-N 479.385 5.050 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(Cl)cc2)cc1 408578387 LCABOZMFFFXFSW-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 408622112 UKZXUGBACVSEGI-UHFFFAOYSA-N 493.629 5.147 0 40 JKAB COc1ccc(N(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)cc1OC 408628664 ZRXDEDKJABIFHU-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1Cl 408645960 MZAWORASRKAEFQ-UHFFFAOYSA-N 451.133 5.641 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)o1 409006740 LCVHGMGHFMDKMM-SECBINFHSA-N 493.199 6.554 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O 409021223 ZFGHLGIDKHWJRO-OTGIAGGSSA-N 480.811 6.516 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1 409081568 PYZNUSNLAQJNNU-STZFKDTASA-N 485.447 5.727 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(=O)Nc2ccc(C)c(C)c2)c1C 409116687 OLPWHOHVEWWCED-UHFFFAOYSA-N 480.542 5.083 0 40 JKAB CCOc1c(Br)cc(C[C@H]2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC 409147437 XVIOQPNRVSTDDQ-QGZVFWFLSA-N 484.799 5.317 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 409177805 IVDIYFTUXIUVPL-UHFFFAOYSA-N 450.947 6.303 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1ccc(Cl)c(Cl)c1 409181685 GADACLWUFKFCQN-UHFFFAOYSA-N 470.739 6.902 0 40 JKAB COc1cc(C)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1C(C)C 409222666 CUEJQWJIJMNGIV-RGVLZGJSSA-N 458.967 5.455 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3c(OC(C)C)ccc4ccccc34)C2=O)c1 409345862 LRTURFFBDYKRQJ-ZVHZXABRSA-N 474.582 5.919 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1 409366184 ZDYPKAVLNDLMTQ-UHFFFAOYSA-N 472.570 5.232 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C 409367141 GXKBMICESIJYMJ-UHFFFAOYSA-N 478.658 5.621 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Br)ccc1OCc1ccccc1 409376518 YOPPWKAPWCVKFK-OAQYLSRUSA-N 485.403 5.796 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Br)c2)cc1 409378519 PPAXCYPDYRNNDY-UHFFFAOYSA-N 475.770 5.741 0 40 JKAB CCOc1cc(OC)ccc1-c1ccc(C(=O)O)c(COc2ccc(Oc3ccccc3)cc2)n1 585266014 ZADJWLPPSZDJFD-UHFFFAOYSA-N 471.509 6.225 0 40 JKAB O=C(NC1CCCCC1)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 674938 ICSMPQJWGIKGEM-LSDHHAIUSA-N 471.321 5.368 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccc(Cl)c(Cl)c1 901712 MIPHZFBFKTYEJD-UHFFFAOYSA-N 478.348 5.939 0 40 JKAB Cc1cccc(NCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccccc2)c1 906862 RWJVQCGVIGHDAR-UHFFFAOYSA-N 457.603 5.535 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1C 993355 BTOWSXUFUNDPIY-HXUWFJFHSA-N 477.944 5.528 0 40 JKAB O=C(CSc1nc(COc2ccccc2)nc2sc3c(c12)CCCC3)N1CCCCC1 1339833 ZDPUHHNWZPVMQX-UHFFFAOYSA-N 453.633 5.254 0 40 JKAB Cc1nc(NC(=O)c2ccc(Br)cc2)sc1C(=O)Nc1ccc2c(c1)CCC2 1379088 BPKOSGSKZHLOGF-UHFFFAOYSA-N 456.365 5.207 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccccc1-c1ccccc1 1900157 HTGLRMUOJZUNFB-UHFFFAOYSA-N 489.687 8.167 0 40 JKAB O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1Cl)c1ccc(F)c(F)c1 2026516 QLCRBGMGYJAUFI-UHFFFAOYSA-N 450.666 5.864 0 40 JKAB O=C(NCCc1ccc(Cl)cc1)c1cc2c([nH]c3ccccc32)c(CCc2ccccc2)n1 2125931 GXUDEKQQYJDQHY-UHFFFAOYSA-N 453.973 6.127 0 40 JKAB biogenic Cc1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)nc2-c2ccc(C)cc2)cc1 2153477 SHMHVZYHUXOWCV-UHFFFAOYSA-N 476.605 6.706 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1cccs1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21 2218797 WNIVKKJKEZQRAO-SANMLTNESA-N 486.604 7.038 0 40 JKAB COC(=O)CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@H](C(C)(C)C)C3 2271850 FYYHKVWYGPQXAU-KRWDZBQOSA-N 470.660 5.313 0 40 JKAB O=C(CCc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccccc1Cl)C[C@H](c1ccc(Cl)cc1)N2 2431538 FSGQZQYDFZPKCU-DHIUTWEWSA-N 492.410 6.303 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2cccc(OC)c2)cc1 2443513 PSKXSIASOZFAEH-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CC(C)CCSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CC[C@@H](C)C4 2445584 IAKDTNFHYQOOCP-CQSZACIVSA-N 473.067 6.011 0 40 JKAB Brc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccccc4)ncnc32)cc1 2715060 DBNAMOSQIVBRIK-UHFFFAOYSA-N 455.359 6.462 0 40 JKAB COC(=O)c1ccc(CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cccc(Cl)c2)o1 2720907 WCFSQBKLDRAHII-UHFFFAOYSA-N 465.918 5.192 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2C(=O)OC)cc1 2889687 DSUAENSZIVDEEM-UHFFFAOYSA-N 485.558 5.269 0 40 JKAB O=C(NCCC1=CCCCC1)c1ccc(Cn2c(S)nc3ccc(Br)cc3c2=O)cc1 2973684 WLGSLZWZYZQPNO-UHFFFAOYSA-N 498.446 5.116 0 40 JKAB O=C(CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCc1cccc(Cl)c1 2973892 VDHWECXYFBGFEO-UHFFFAOYSA-N 494.842 5.352 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC[C@](O)(N(c3ccccc3)C(C)C)N2[C@H]1c1ccc(Cl)cc1 3187019 RNBLJCPKMTXEIK-DHLKQENFSA-N 486.037 5.198 0 40 JKAB O=C(Nc1cccnc1Cl)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12 3257509 NWNASIFNONILHL-UHFFFAOYSA-N 463.151 7.163 0 40 JKAB Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2-c2c(C)cccc2C)cc1 3301792 PWMNISNNHIJNOW-UHFFFAOYSA-N 492.670 5.402 0 40 JKAB O=C(O[C@H](c1ccccc1)c1ccc(Cl)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1 3308697 WQQVGSJMNZWIBS-RUZDIDTESA-N 466.886 7.972 0 40 JKAB C[C@@H](Sc1ncnc2scc(-c3ccc(Cl)cc3)c12)C(=O)Nc1cccc(Cl)c1Cl 3323940 FQZKIRHMPJVSLX-LLVKDONJSA-N 494.856 7.438 0 40 JKAB O=C(/C=C/c1ccc(OC(F)F)cc1)O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 3341000 COYBEXPMARVDMX-YVWYTEFXSA-N 492.305 6.531 0 40 JKAB Cc1ccc(C)c(-n2c(SC[C@@H]3CCOCO3)nc3sc4c(c3c2=O)CC[C@H](C)C4)c1 3352615 FMGQMMUHIOKTDV-RDJZCZTQSA-N 456.633 5.044 0 40 JKAB CCCCc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 6150432 OTYUEGVEKLEELY-UHFFFAOYSA-N 484.625 5.948 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4cccc(Cl)c4)c(N)c23)cc1 6246571 ZMNQRMKEQDRRAP-UHFFFAOYSA-N 469.997 7.427 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cccs2)c2ccc3c(c2)OCO3)cc1 8666925 UCMXPQIREIJBOM-VWLOTQADSA-N 492.597 5.322 0 40 JKAB O[C@]1(C(F)(F)F)CC(c2cccc3ccccc23)=NN1c1nc(-c2ccc(F)cc2)cs1 8711431 FLUIDSIHADVRFT-QFIPXVFZSA-N 457.452 5.968 0 40 JKAB CC(C)=CCCC1=CC[C@@H]([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)[C@H](C)C1 8723351 NJHGFUBJZKCARS-ATEJDMMGSA-N 498.696 7.680 0 40 JKAB Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1 8724275 BITDDCNMSIRCJK-LJQANCHMSA-N 463.632 5.258 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1cccc(Cl)c1Cl 8772247 YQWCIIQQYHRBQD-LLVKDONJSA-N 453.420 5.691 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1cccc2c(Cl)cccc12 8835249 YBAGEZKBPUKEFD-UHFFFAOYSA-N 493.375 6.477 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)N(C)[C@@H]3CCCc4ccccc43)n2Cc2ccco2)c1 8880580 HSJZHSIFVFGJCK-XMMPIXPASA-N 488.613 5.223 0 40 JKAB COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccc(Br)cc3)C[C@@H]21 8914549 IWKAZAYCZVZLFH-NRFANRHFSA-N 470.411 5.202 0 40 JKAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)c1nc2ccccc2n1Cc1ccccc1 8997654 CWHXBRQQMJOWKM-JOCHJYFZSA-N 450.007 5.962 0 40 JKAB CO[C@@H](C(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1Cl)c1ccccc1 9087780 DQSAXYRVTPDFCL-XZOQPEGZSA-N 483.793 6.168 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3ncnc4sc5c(c34)CCC5)cs2)cc1 9128272 BGPGQZJIJULIOL-UHFFFAOYSA-N 452.630 5.418 0 40 JKAB O=C(O)c1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1Cl 9261238 GMCNHWKFYISKAZ-VCHYOVAHSA-N 457.269 5.045 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1cccc(F)c1 9273084 RKPHPLDWYQCSRK-UHFFFAOYSA-N 475.932 6.567 0 40 JKAB CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)c1ccc(Cl)cc1 9328341 FKMQQTRHVVPAMT-UHFFFAOYSA-N 477.417 5.460 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 9345709 JYAROVVCNYINGP-IZZNHLLZSA-N 498.677 6.899 0 40 JKAB COc1ccc(C(=O)NCc2nnc(SCc3cccc(C)c3)n2-c2cc(C)ccc2C)cc1 9390732 HMNYRGCNULBHRU-UHFFFAOYSA-N 472.614 5.423 0 40 JKAB Cc1cc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)n(-c2ccccc2)n1 9410465 DGPOIAOQPRCXMD-SJLPKXTDSA-N 472.496 5.351 0 40 JKAB Cc1oc2cc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc2c(=O)c1Oc1ccccc1 9420555 ZHUJRWZZWHTCDP-UHFFFAOYSA-N 498.579 5.053 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4s3)[C@@H](c3ccc(C)cc3)C2)cc1 9443963 QIHAUOFXNNMFIW-HSZRJFAPSA-N 473.623 6.083 0 40 JKAB Cc1ccc2nc(N3C(=O)c4oc5ccc(F)cc5c(=O)c4[C@H]3c3ccccc3F)sc2c1 9449988 QOFDWXMUMGYTDU-OAQYLSRUSA-N 460.461 5.739 0 40 JKAB O=C(Nc1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1)c1ccccc1Cl 9460314 CJSNQZUTSKIBOM-UHFFFAOYSA-N 462.977 5.452 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1-c1ccc(OC)cc1)C1(CCCC1)Cc1ccccc1-2 9461963 UXRLJQBIJRHFIK-UHFFFAOYSA-N 474.670 6.948 0 40 JKAB O=c1/c(=C/c2ccc(OCCSc3ccc(Cl)cc3)cc2)sc2nc3ccccc3n12 9462602 NIZRVGXADVUGDN-JCMHNJIXSA-N 464.999 5.281 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccc(C)cc3)n(C)c3ccccc23)cc1 9483536 STSASZMWKNBVOK-WJOKGBTCSA-N 472.588 6.908 0 40 JKAB C[C@@H]1CN(C(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)nc4ccccc34)o2)C[C@@H](C)O1 9547057 UNLCMWOVIXWCMK-HZPDHXFCSA-N 495.004 5.333 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1ccc(Cl)cc1F 9632645 KVVSIJCCIBFZPJ-UHFFFAOYSA-N 482.924 5.186 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3)c(Cl)cc2Cl)cc1 9670148 HNDPCWXURSPROY-UHFFFAOYSA-N 479.385 5.123 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1ccc2c(c1)CCC2 9730104 PWKQRLVIOOMSNK-HNNXBMFYSA-N 469.010 5.453 0 40 JKAB CCCCN1C(=O)CC[C@H](C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)[C@H]1c1ccc(OC)cc1 9778535 RICAIEQYGCGSFB-POGFHVCPSA-N 491.657 5.748 0 40 JKAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)C1=O 9798939 JRUUIWVEFDOMML-LJAQVGFWSA-N 487.575 5.107 0 40 JKAB CC[C@@H](Sc1nc2ncccc2c(=O)n1Cc1ccccc1Cl)C(=O)Nc1ccc(F)cc1 9830347 RJBYTNJNECVHRF-HXUWFJFHSA-N 482.968 5.142 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccc(C)cc1 9856053 ZALBSKKOBGCMDQ-UHFFFAOYSA-N 468.553 5.141 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)Nc1ccc(N2CCCCC2)cc1 9867171 IUTLJVQOPNLMSY-NRFANRHFSA-N 498.656 5.498 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1F 9934905 NOZGUGLTYXAVFS-FOKLQQMPSA-N 494.353 6.228 0 40 JKAB CCCOc1ccccc1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1OC 9967508 DWOLGAMFMVYNJO-UHFFFAOYSA-N 480.615 5.524 0 40 JKAB CCc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 10119457 NTQSZCLBNXMIKP-UHFFFAOYSA-N 485.403 5.015 0 40 JKAB CCOc1cc(Br)c(CC(=O)Nc2ccc(NC(=O)C(C)C)cc2)cc1OCC 11718047 CRNODONZVACFAZ-UHFFFAOYSA-N 463.372 5.022 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3c(C)cc(C)cc3C)c3ccccc3C2=O)cc1 12311929 JXYAJSYWJUVJNQ-JLPGSUDCSA-N 454.526 5.429 0 40 JKAB O=C(Nc1ccc2nc(Cc3ccccc3)n(Cc3cccc(Cl)c3)c(=O)c2c1)c1ccccc1F 12465767 VKAAUZONVFKXIA-UHFFFAOYSA-N 497.957 6.080 0 40 JKAB Oc1ccccc1-c1nnc(SCc2ccc(CSc3nnc(-c4ccccc4O)o3)cc2)o1 12483075 DVZMLXHATKVDGK-UHFFFAOYSA-N 490.566 5.782 0 40 JKAB O=C(c1cc(-c2cccnc2)nc2c1cnn2Cc1ccccc1Cl)N1CCc2ccccc21 12533868 NDGUJYFBDASVSN-UHFFFAOYSA-N 465.944 5.398 0 40 JKAB C[C@@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)N1CCc2ccccc2C1 12541189 HPWUJUVLQKIHRL-GOSISDBHSA-N 495.570 6.169 0 40 JKAB CCN(C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)c1cccc2ccccc12 12558535 IJAKTJQJAALDNN-SFHVURJKSA-N 477.609 5.327 0 40 JKAB O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)c1cccc(OC(F)F)c1 12566536 MLJDWRPSMXSWTK-UHFFFAOYSA-N 462.330 5.991 0 40 JKAB COc1cccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Nc3c2c(=O)oc2ccccc32)c1OC 12589260 MSFNAIXFYIIQOW-HSZRJFAPSA-N 465.509 5.542 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccccc1OC(F)F 12621075 PHLLMWCTICCGFM-UHFFFAOYSA-N 481.377 5.241 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 12625208 PWTUDYUSDOZAFN-UHFFFAOYSA-N 483.618 6.153 0 40 JKAB CCn1c(S[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1 12634953 ZGTICOHYBDATSB-GFCCVEGCSA-N 454.905 5.757 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCc1ccc2c(c1)OCO2 12659106 XHAKOHYMDHWIIT-LGPLUUNKSA-N 471.638 5.465 0 40 JKAB biogenic COc1cc(C2=NNC(c3cccnc3)=Nc3ccc(Cl)cc32)ccc1OCc1ccccc1 12707561 UCVLCGQLHHHAPO-UHFFFAOYSA-N 468.944 5.757 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)Cc1ccc(Cl)cc1Cl 12777307 OHLQTJURRIVKGS-UHFFFAOYSA-N 498.454 6.306 0 40 JKAB Cc1ccccc1-c1noc(Cn2cnc3scc(-c4ccc(Br)cc4)c3c2=O)n1 12879886 KFKRZWZDTFGSEC-UHFFFAOYSA-N 479.359 5.294 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccc(F)cc1Cl)CC2 12885515 SEMZOAWOMKHXJR-VWLOTQADSA-N 454.929 5.083 0 40 JKAB CCOC(=O)c1c(NC(=O)CN(CC(C)C)C2CC2)sc(C(=O)Nc2ccc(C)cc2C)c1C 12898438 NNOMRIRMCRPKQL-UHFFFAOYSA-N 485.650 5.161 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](Sc1nc(C2CC2)n[nH]1)c1ccccc1 12985736 UIKHAHVRFACGID-INIZCTEOSA-N 452.889 5.826 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12996880 JYFQQSAYALWNRA-UHFFFAOYSA-N 473.385 5.029 0 40 JKAB COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccccc2OC)cc1 13015033 NQONCIUNLCPFFU-UHFFFAOYSA-N 494.547 5.190 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CN4CCC[C@@H]4c4ccc5c(c4)OCCO5)[nH]c(=O)c23)cc1 13031625 SMECTHQUQAYBRH-HXUWFJFHSA-N 473.598 5.377 0 40 JKAB O=C(c1cccc(CSc2cc(Cl)ccc2Cl)c1)N1CCN(c2ncccn2)CC1 13101954 OCUWSXHWXISMQT-UHFFFAOYSA-N 459.402 5.038 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1ccc(Cl)s1 13102870 VUVLKRYMWXOIBH-UHFFFAOYSA-N 480.398 5.842 0 40 JKAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 13113558 GWMYJNXKMXBGOJ-JXMROGBWSA-N 484.581 5.082 0 40 JKAB CCc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)cc1 13129106 JOZJJBHLLNJGLP-NQHOVWQSSA-N 494.701 5.404 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2F)CCCC4)cc1 13141849 RSGPJDSUAFQNFG-UHFFFAOYSA-N 493.629 5.758 0 40 JKAB COc1ccc(-c2nc(CSc3ncnc4c3cnn4-c3ccc(F)cc3)cs2)cc1OC 13295734 AMIWZYOVBIXFBT-UHFFFAOYSA-N 479.562 5.388 0 40 JKAB CCC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500168 PUCIMFOLQQDEET-NDEPHWFRSA-N 498.675 5.742 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(OCc2ccccc2Cl)cc1 13687622 HXWXDWZGHLFBAA-UHFFFAOYSA-N 474.025 7.772 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 13811263 DWNYDRVGEOFHSO-RPWUZVMVSA-N 488.906 5.070 0 40 JKAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1 13844237 ORLSYGQXJUIXGD-UHFFFAOYSA-N 457.770 5.085 0 40 JKAB COc1cccc([C@H]2N(c3ccccc3)N=C(C(C)=O)N2C(C)(C)C)c1OCc1ccc(F)cc1 13895554 JSDWHAPFFHLPDI-HHHXNRCGSA-N 475.564 5.935 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C(C)C)cc3)cc2)c(C)c1 13936302 WZPQOMWSUHTCTC-UHFFFAOYSA-N 467.660 6.345 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3)ccc2Cl)cc1C 14153227 NKJIMXYPHIQQPY-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 14272646 QXDWXORVRSWDGU-UHFFFAOYSA-N 459.304 6.737 0 40 JKAB O=c1/c(=C/c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)sc2nc3ccccc3n12 15229641 BEDDGWVWXWYPNP-MXAYSNPKSA-N 478.621 5.110 0 40 JKAB COc1ccc([C@@H](CNC(=O)CSc2cc(C)nc(C(C)C)n2)c2c[nH]c3ccccc23)cc1 16454703 MCSJULOAZLMWNH-JOCHJYFZSA-N 474.630 5.439 0 40 JKAB C[C@@]12CC3CC(NCc4cc(Br)ccc4OCc4ccccc4)(C1)C[C@](C)(C3)C2 16605893 HYRYNHNPVZWOAS-FMLGTGLNSA-N 454.452 6.867 0 40 JKAB CC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)nc1C 16741606 ZNQUGOXBLIATBU-OAQYLSRUSA-N 476.529 5.773 0 40 JKAB COC(=O)c1sccc1N/C=C1/C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 17948864 WFFHOPBAHWPXFY-SFQUDFHCSA-N 472.444 5.194 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)n2)cc1 18019506 LXESROQGMPRUKY-UHFFFAOYSA-N 454.507 5.844 0 40 JKAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(OCCSc2ccccc2)cc1 20110323 XVYUSHWARAFCFM-QFIPXVFZSA-N 476.598 5.019 0 40 JKAB COc1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1-c1ccc(CO)o1 20143702 TWLPEYHJQAYNQT-UHFFFAOYSA-N 467.477 5.473 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 20241912 OKTNOBQTQALOTA-UHFFFAOYSA-N 453.413 6.700 0 40 JKAB O=C(c1ccccc1OCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20347254 NAYISANNQWMVDZ-UHFFFAOYSA-N 462.593 5.813 0 40 JKAB COc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccc(F)cc3)c2c1 20382502 BDYFDDZSGGAAQG-UHFFFAOYSA-N 456.926 5.481 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc32)cc1)c1ccccc1 20483718 OCKJUZCGKPSTQX-JOCHJYFZSA-N 475.592 5.993 0 40 JKAB Cc1ccc(C(=O)Nc2c(C(=O)N3CCN(c4ccccc4F)CC3)[nH]c3ccc(C)cc23)cc1 21361412 BMAGJLDSOFSDAV-UHFFFAOYSA-N 470.548 5.139 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)n2)s1 21903644 HNYUTGYOMURFSX-JTQLQIEISA-N 470.403 5.221 0 40 JKAB COc1cc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc(OC)c1Br 22131499 OHDVUQIIHNWSTC-UHFFFAOYSA-N 458.337 5.095 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1ccc2ccccc2c1 22718623 FQRYQMBEDIOEHR-UHFFFAOYSA-N 481.577 6.400 0 40 JKAB COc1ccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)cc1Cl 23968635 BSVBOXXDAXFWOK-CQSZACIVSA-N 459.015 5.054 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24607005 XRHXIJJAIXKNGV-IBGZPJMESA-N 472.657 5.080 0 40 JKAB O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 27229548 SQIJNUFAEPZPTG-JCMHNJIXSA-N 494.960 5.301 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@@H]1CCS(=O)(=O)C1 27664044 GWHPFZQHMNXFHD-LJQANCHMSA-N 497.922 5.448 0 40 JKAB CCCOc1ccc([C@@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2Cc2ccccc2)cc1 32593841 AMLOPSOPELBKIM-HHHXNRCGSA-N 451.570 5.930 0 40 JKAB O=C(CSc1nnc(-c2cc(-c3ccccn3)nc3ccccc23)o1)Nc1c(F)cccc1F 32810121 YKNYDYBOTBWWIV-UHFFFAOYSA-N 475.480 5.356 0 40 JKAB CCOc1ccc(C2=NN3[C@H](c4ccc(C(=O)OC)cc4)Oc4c(OCC)cccc4[C@H]3C2)cc1 36352240 QZMAMVBYFZCVKC-SQHAQQRYSA-N 472.541 5.513 0 40 JKAB Cc1ccc(O[C@@H]2C(=O)N(C3CCN(C(=O)c4ccco4)CC3)[C@@H]2c2ccc(Cl)s2)c(C)c1 40157700 JQVFPLDIWDIEDQ-PKTZIBPZSA-N 485.005 5.247 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 40566534 FDXGPPBWOOAVEL-XMMPIXPASA-N 460.917 5.356 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccccc3-c3nn4c(C)nnc4s3)o2)cc1Cl 57315814 HEILDFSUZWXBKO-ZRDIBKRKSA-N 475.961 6.035 0 40 JKAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2ccc(Cl)cc2Cl)o1 57317006 VBHKMOSMEHLVAL-UHFFFAOYSA-N 491.168 7.206 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2s1)Nc1nccs1 59417654 YXTQXPHLPABMRV-UHFFFAOYSA-N 495.438 6.043 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccsc2c1=O 67217393 NRQRGWKVXCJJAG-UHFFFAOYSA-N 493.507 5.644 0 40 JKAB Cc1ccc(Cl)cc1/N=c1\oc2ccc(Br)cc2cc1C(=O)NC[C@@H]1CCCO1 67292520 PJDOEBZTNHLXHE-IFMSOTMUSA-N 475.770 5.298 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)c(C)c2)cc1 67690012 NZUVLEUKDSKCJC-UHFFFAOYSA-N 491.682 6.197 0 40 JKAB CCCCN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 72215077 JQDXHMMNHXGDDW-HSZRJFAPSA-N 487.666 5.848 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(O)=C2[C@H]1c1cccs1 100426349 HMONIMRXFALQGK-XRHLQHRESA-N 458.583 6.717 0 40 JKAB CC1(C)CC[C@@]2(C(=O)O)[C@@H](O)C[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]2C1 102457065 YKOPWPOFWMYZJZ-XGKWYJDCSA-N 472.710 6.204 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1 102727183 SYDQJPRGIOPDIL-HLZOOKHESA-N 463.986 6.478 0 40 JKAB Cc1ccc(C)c(NC2=C(c3nc4ccccc4s3)C(=N)[C@H](C(=O)c3ccc(Cl)s3)S2)c1 103392789 XGXYDXGATOBFJQ-JOCHJYFZSA-N 496.082 7.427 0 40 JKAB C[C@@H]1[C@@H](NC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)CCC[C@H]1C 108837162 LDDULYDQHBSECT-MSYCTHLASA-N 466.626 5.360 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C1=O 205778086 VTZAMVRKPJWFAQ-YBFXNURJSA-N 490.375 5.016 0 40 JKAB Cn1cc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)c2ccccc21 215205256 RQFZCNXIOFWGNG-VCHYOVAHSA-N 474.323 5.019 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 222591089 CJMKSNFZUOKKJX-HSZRJFAPSA-N 452.982 5.204 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 222599741 WTFRMTZEHPQTMJ-HYBUGGRVSA-N 459.030 5.264 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 223089487 BELXFDDOKIBAKM-SJORKVTESA-N 451.007 5.293 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)c(C)c1 223183782 IXRJIWNEJJOWML-IAGOWNOFSA-N 495.845 5.122 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1 223185304 NXAVYLIISUSGSW-RTBURBONSA-N 491.495 5.404 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 223254884 IZCUPXUAMUSBBK-QHCPKHFHSA-N 459.030 5.530 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 223316493 VINYEPWEKAQHKC-XMMPIXPASA-N 487.402 5.451 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 223338367 BPRLYKIYQHNVDG-JOCHJYFZSA-N 492.019 5.176 0 40 JKAB CC(C)OCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223358623 COQZDNXFXKFNDC-GDLZYMKVSA-N 472.629 5.321 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 223610198 AOBRDUVFBVZZDJ-VWLOTQADSA-N 454.680 5.569 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCC1 223758553 UQWAGMIJCBHUQX-IBGZPJMESA-N 459.055 5.358 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223776306 ZTEQPIUYLUHNJP-BJKOFHAPSA-N 471.538 5.226 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223833844 PDLFMAVGEIOYME-LOSJGSFVSA-N 485.565 5.616 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1ccccc1 223893533 CNOUHQIVRUJWRG-NSOVKSMOSA-N 481.669 5.791 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 223956640 WOZPANHLUVHIPS-LJQANCHMSA-N 471.022 5.284 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 224182537 QLYYOWDHCVLTRD-DEOSSOPVSA-N 479.020 5.274 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(CC)cc1 224188047 WBVHQGJUTKAYLR-MHZLTWQESA-N 493.047 5.448 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224268553 AVKMWUBPZQAQPJ-GOSISDBHSA-N 465.421 5.179 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224285672 NFEUZHRTEFMNMQ-HSZRJFAPSA-N 493.500 6.342 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)nc1 224359700 NXXAGRNQURVOFL-IZZNHLLZSA-N 453.615 5.876 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 224448885 JXLFGRAKDOCMQE-HSZRJFAPSA-N 491.459 5.855 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224540090 VFAJOZFUERXNHI-IZZNHLLZSA-N 469.614 5.124 0 40 JKAB Cc1ccc(N(CC(=O)NCc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1Cl 224568474 JVUWCBKMCCPZOF-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cccc(Cl)c1 224676670 IXXKWHRNEODYLR-INIZCTEOSA-N 497.886 5.278 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224755863 HLSUTUZUFUGHTH-NDEPHWFRSA-N 472.629 5.319 0 40 JKAB CC(=O)c1cccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)c1 224944526 OKYLTVJGUBIUGQ-UHFFFAOYSA-N 461.315 6.226 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1OC 224975319 WQVKQDHYPOEEPO-UHFFFAOYSA-N 494.591 5.525 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)ccc1NC(=O)C(C)(C)C 225093803 MCHYBGWSYXVQCJ-ZEQRLZLVSA-N 491.661 5.634 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)s1 225120946 DENBRCUSRLBBEK-SFTDATJTSA-N 471.051 5.877 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1Cl 225351610 CHEQIFHMMDDVNV-DEOSSOPVSA-N 457.014 5.147 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(Cl)cc3)no2)n1CCc1ccccc1 225530639 SAWKVDBTEJBJHY-UHFFFAOYSA-N 474.973 5.635 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225587401 PHNGYBSKKZCEKV-MUUNZHRXSA-N 470.657 5.611 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225635149 LOZIOADTPHLXJZ-AVRDEDQJSA-N 475.029 5.012 0 40 JKAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 225854722 PLFWYMLZAYVGKP-MHZLTWQESA-N 456.586 5.334 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CN(C3CCCCC3)S(=O)(=O)c3ccccc3)c2)cs1 226079199 RYZBSHDQDFAPDP-UHFFFAOYSA-N 469.632 5.081 0 40 JKAB C[C@@H]1[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C 252515734 NBGQZFQREPIKMG-FEUDIDBOSA-N 456.711 7.090 0 40 JKAB biogenic,in-vitro CN(Cc1ccccc1)[C@H]1CC[C@H](N(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)[C@H]1O 257221542 DPNFCWDRFWBIMD-DTXPUJKBSA-N 471.620 5.376 0 40 JKAB Cc1ccc(Oc2cc(C)nc([C@@H]3CCCCN3C(=O)c3ccnc(-c4cncnc4)c3)n2)cc1 257260525 LDGNFCPMYGBTMW-DEOSSOPVSA-N 466.545 5.105 0 40 JKAB Cc1ccc(Oc2c(F)cccc2C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 257271277 MXQFGSHCFWWFKU-UHFFFAOYSA-N 453.413 5.064 0 40 JKAB CC1(C)CC[C@@]23CC[C@]4(C)[C@]5(C)CC[C@@H]6C(C)(C)C(=O)CC[C@]6(C)[C@@H]5[C@@H]5O[C@H]5[C@@]4(OC2=O)[C@@H]3C1 257380738 ATQBPBZOVWXRTA-AVRDIOGGSA-N 468.678 6.104 0 40 JKAB biogenic O=C(O)/C(=C/c1cccc(OCc2ccccc2)c1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408632009 CMUJQDUPLKUPMH-STZFKDTASA-N 463.946 5.922 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4ccccc4)CC3=O)cc2)cc1 408661883 OUAXJPOFSVSOKS-FQEVSTJZSA-N 486.568 5.311 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 408682909 KHHIVGVOHGNGID-ROUUACIJSA-N 465.764 5.379 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cc(Cl)ccc3C)n2)cc1 408694292 INEBXIQWDRYOIB-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S1 408804558 AVNKAWSLTQSZOR-UHFFFAOYSA-N 453.946 6.130 0 40 JKAB COc1ccc(Br)cc1[C@@H]1Nc2ccc(C(=O)O)cc2[C@@H]2c3ccccc3C[C@H]21 408994436 HPFCNJAZHCAFKD-OIBXWCBGSA-N 450.332 5.627 0 40 JKAB O=C1N/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C(=O)N1C1CCCCC1 409086328 DJCKNKAHAGIPNN-NDENLUEZSA-N 463.336 5.937 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1)Nc1cccc(Cl)c1 409100542 ULNSEPUWWGCVBI-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3ccc4ccccc4c3)C2=O)c1 409101549 YEYZIFPYTUKPHO-YZSQISJMSA-N 491.547 5.259 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 409104470 ZWKFXHUJRFPFLA-APSNUPSMSA-N 498.715 7.737 0 40 JKAB CCOc1ccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(OCC)c2)cc1 409109717 JSYVZVKJBVIFEA-UHFFFAOYSA-N 490.825 7.091 0 40 JKAB Cc1ccc(Cl)cc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 409113338 FOKSZDRFHXVPJH-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 409121237 TYQNLWYDTACEPB-UHFFFAOYSA-N 450.604 5.262 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3)n(-c3ccc(F)cc3)c(=O)c2c1C 409121749 WCKIMJHBDCZOSA-UHFFFAOYSA-N 467.591 5.578 0 40 JKAB O=C(Cn1nc(COc2ccccc2)oc1=S)Nc1nc(-c2ccc(Cl)cc2)cs1 409172061 BKDVAUYCRQVAJC-UHFFFAOYSA-N 458.952 5.200 0 40 JKAB O=C(O)c1ccccc1-c1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)o1 409216720 KPCHMDXGUFKCID-ODLFYWEKSA-N 484.327 5.644 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC 409225050 NELDKWPMJFCBNU-JAIQZWGSSA-N 492.956 5.342 0 40 JKAB O=C(Oc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1)c1cccc(Br)c1 409255289 HRNYQSWISJIIES-UHFFFAOYSA-N 481.371 5.924 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCc2ccc(C(=O)O)cc2)=N[C@H]1c1ccccc1 409332210 CPUIGVDAPJODQZ-QHCPKHFHSA-N 472.566 5.293 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)C2CCCCC2)c(C)c1 409367403 WYNBFNDKZMLBLJ-UHFFFAOYSA-N 483.461 5.881 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2ccc(CC)cc2)c1 409377025 FFXZVSCUYLCPCL-DEOSSOPVSA-N 477.586 5.034 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1 409380357 LLXMPSGLWSZLEO-UHFFFAOYSA-N 466.950 5.033 0 40 JKAB CC(C)CCN(CC(=O)O)C(=O)c1cnc(N(C)CCc2ccccc2)nc1CCC1CCCCC1 585267750 QGQWAHCSUHNOBE-UHFFFAOYSA-N 494.680 5.241 0 40 JKAB Cc1ccn(CCCOc2ccc(CN3CCC[C@@](O)(COc4cc(C)c(Cl)c(C)c4)C3)cc2)n1 585272898 KGCRXHSAUUHGNZ-NDEPHWFRSA-N 498.067 5.337 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)O2 1848355771 JOEWQTWOMZVXSO-NDEPHWFRSA-N 474.532 5.426 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1 650899 IBYWTVSTVBMQOM-UHFFFAOYSA-N 475.593 5.425 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 664120 BTRNKDXBNMEKTB-UHFFFAOYSA-N 454.905 5.292 0 40 JKAB Cc1nc(S[C@H]2CCCCN(C(=O)c3ccccc3)C2=O)c2c3c(sc2n1)CCCC3 715656 ILKXATSTNWOPFZ-IBGZPJMESA-N 451.617 5.192 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 825740 ZFKLYIBAZVXTHY-VJNGENPBSA-N 491.587 5.801 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3cccc(Cl)c3)cc2c1 883212 FMTFNMQMWDUQHR-UHFFFAOYSA-N 467.978 5.572 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccs3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 884664 RGQKTPZNMJDGIU-UHFFFAOYSA-N 461.656 5.326 0 40 JKAB CCCc1nc2sc3c(SCC(=O)Nc4ccccc4C)ncnc3c2c2c1CCCC2 1252370 YEDICONMMJQPJS-UHFFFAOYSA-N 462.644 6.110 0 40 JKAB COC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)c1 1331830 VCXLFWFRTHANNW-HHHXNRCGSA-N 498.604 5.168 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3cccc(F)c3)nc2c1 1838271 SHIXNSHQSLTOAM-VMPITWQZSA-N 457.288 6.601 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3ccccc3C(F)(F)F)cc12 1902926 SXQLXBDXSUZQJX-UHFFFAOYSA-N 470.443 6.883 0 40 JKAB biogenic O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1 1953750 CMSLYCFCHUNGQU-UHFFFAOYSA-N 491.897 5.522 0 40 JKAB Cc1ccc(N2OC3(CCCCC3)n3c(=O)c4ccccc4c(=O)n3[C@@H]2c2ccccc2)cc1 2031730 PUAUNZLEXXWVJF-VWLOTQADSA-N 453.542 5.087 0 40 JKAB O=C(COc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1)c1ccc(Cl)cc1 2107478 BWZOIEXZNYGZOC-UHFFFAOYSA-N 469.718 6.138 0 40 JKAB biogenic O=c1c2c3c(sc2nc(SCCOc2ccccc2)n1-c1ccc(F)cc1)CCCC3 2143191 IFHMZQPTMRLQEF-UHFFFAOYSA-N 452.576 5.636 0 40 JKAB Cc1cc(OC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c2c3c(c(=O)oc2c1)CCCC3 2154007 LSITZVLLHUFTEJ-QFIPXVFZSA-N 477.557 5.227 0 40 JKAB biogenic O=C1O[C@@H](c2ccccc2)C(S(=O)(=O)c2ccccc2)=C1OC(c1ccccc1)c1ccccc1 2198329 ZVAKFBJKSLLDQN-SANMLTNESA-N 482.557 5.776 0 40 JKAB O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 2308682 MWKVGWUETKDUPB-UHFFFAOYSA-N 470.488 6.233 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1Cl 2344948 HHVVJCRWYPPOGZ-UHFFFAOYSA-N 463.320 7.216 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)n3nc(NC(=O)COc4ccccc4)nc3N2)cc1 2405384 YWIIADZNDHJNCF-XZOQPEGZSA-N 489.963 5.104 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 2450835 GUHADYNWQUXDCH-UHFFFAOYSA-N 456.615 6.271 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)c3ccc(F)c(F)c3)n2-c2ccccc2F)cc1 2638866 SCGLTFBHRBKXIW-UHFFFAOYSA-N 485.487 5.247 0 40 JKAB CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1 2669399 RCNYRJSASRBHIP-MRXNPFEDSA-N 457.437 6.437 0 40 JKAB CCOc1cc(NC(=O)CSc2nccc(-c3ccc(Cl)cc3)n2)ccc1OC(F)F 2806573 MNRGWQLGSGWMDA-UHFFFAOYSA-N 465.909 5.528 0 40 JKAB CCCC[C@@H](SC1=Nc2ccccc2C2=N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12)C(=O)OCC 2964358 YETBETOJHISHPO-DHIUTWEWSA-N 488.613 5.224 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(Nc3ccccc3C)s2)c2ccccc2)c1 3220914 MXJUEYNHMXZACQ-QFIPXVFZSA-N 460.628 6.679 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1cc(Cl)ccc1Cl 3274338 AWGZOATWCMTLLL-UHFFFAOYSA-N 479.408 6.627 0 40 JKAB CN(c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)S(=O)(=O)c1cccs1 3275040 KSVVMTPWHXMVAC-UHFFFAOYSA-N 494.594 5.383 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)NCCc1c[nH]c2ccccc12 3319744 WHBQGMIHGYMURR-ACCUITESSA-N 490.563 5.164 0 40 JKAB CCOc1ccc(-c2nc(NC(=O)COc3ccccc3Cc3ccccc3)sc2C)cc1 3333551 PAJJJACTIDRXRG-UHFFFAOYSA-N 458.583 6.126 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)CSc2nnc(Nc3ccccc3)s2)c2ccccc21 3338285 FGELCMFEFRQPKP-UHFFFAOYSA-N 470.623 6.898 0 40 JKAB O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)c1ccc(OC(F)F)cc1 3344074 SZGUYKSAHYDICP-SXGWCWSVSA-N 487.311 5.061 0 40 JKAB O=C(OCc1cc(=O)oc2cc(O)ccc12)c1oc2ccccc2c1CSC1CCCCC1 3365747 DBOGCKOTESWPDV-UHFFFAOYSA-N 464.539 6.168 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)c(C)n1Cc1ccco1 3370304 UGQJVVQWTCZFFI-UHFFFAOYSA-N 471.557 6.471 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F)C1c2ccccc2Oc2ccccc21 3455975 UUADTPVDCSSGPX-UHFFFAOYSA-N 467.365 6.523 0 40 JKAB Cc1cccc(CNc2ccc(S(=O)(=O)c3ccc(NCc4cccc(C)n4)cc3)cc2)n1 5987815 NACORKFGEFXCAZ-UHFFFAOYSA-N 458.587 5.150 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 6410152 KECLBPAYVGHTPD-UHFFFAOYSA-N 477.630 5.463 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)Nc2ccccc2OC)cc1 6410232 UKARGSZQAVDPMS-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)N(C)C1=S 8396192 GNHSKRNRMSPFGS-SXGWCWSVSA-N 486.218 5.365 0 40 JKAB COc1ccccc1/C=C/C1=NN(c2ccc(Br)cc2)[C@@H](c2ccccc2OC)C1 8424669 CDOXQQPCCKMAAD-RBNVVWFDSA-N 463.375 6.487 0 40 JKAB CCOc1cc(C(=O)NCCc2sc(-c3ccc(F)cc3)nc2C)cc(OCC)c1OCC 8609282 FWPVFIRNXXTGDB-UHFFFAOYSA-N 472.582 5.426 0 40 JKAB O=C(c1ccccc1Br)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccco1 8738012 ADSVFDGJYSWCSR-GOSISDBHSA-N 474.152 5.796 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2C/C=C/c2ccccc2)CN1c1cccc(C(F)(F)F)c1 8752891 WROUATONACKNSI-OSICKASQSA-N 461.487 6.289 0 40 JKAB Cc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21 8758260 SUJVRICYTOJYDK-LJQANCHMSA-N 490.401 5.707 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1c(-c2cc(=O)oc3cc4c(cc23)CCC4)oc2ccccc12 8764789 ZWJRLIHDXKXRBY-UHFFFAOYSA-N 481.504 5.964 0 40 JKAB biogenic Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2)cc1C 8766983 MDBXRWRZKFPSNX-MRXNPFEDSA-N 469.632 5.100 0 40 JKAB Cc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)c1 8831174 BOJDYTALFXIXRA-UHFFFAOYSA-N 463.562 6.597 0 40 JKAB Cc1nc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)ccc1Br 8832017 WYQUHNMBOJEJFM-UHFFFAOYSA-N 452.563 5.747 0 40 JKAB CC1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2Cl)CC1 8832678 WQYBUAMGEKZYHE-UHFFFAOYSA-N 453.822 7.350 0 40 JKAB COc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccc(Cl)cc3)C[C@H]21 8836037 CSBNJXPGMPRBHA-CLOONOSVSA-N 494.931 5.306 0 40 JKAB biogenic Cc1ccc2c(CC(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)coc2c1C 8869186 NVATWSPGJYGAJI-SFHVURJKSA-N 466.603 5.080 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)cc1 8916292 BWFAUDAVCOCRON-UHFFFAOYSA-N 451.478 5.948 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)cc1 8970462 GYJBRFUCJGTALC-NTCAYCPXSA-N 457.624 6.613 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 9007891 JQMYNOCIQCLRRU-PQHLKRTFSA-N 480.995 7.470 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccccc4)o3)cc2)cc1OCC 9062081 AYPDZMZSUWFHNQ-UHFFFAOYSA-N 472.501 5.039 0 40 JKAB Cn1c(S[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)nnc1C1CC1 9166552 DPEVXBAZMAHIJH-KRWDZBQOSA-N 466.916 5.837 0 40 JKAB COc1ccc(-c2c(N)oc3cc(OCc4ccc(Br)cc4)ccc3c2=O)cc1 9183856 QJQYSJBKPIAIGA-UHFFFAOYSA-N 452.304 5.392 0 40 JKAB biogenic COCCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2sc(C)c(C)c2c1=O 9254471 RYOZVZIRWBCVRD-SFHVURJKSA-N 493.654 5.508 0 40 JKAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 9293277 UOCPEYAAYOJILM-KALPRAJFSA-N 486.930 5.041 0 40 JKAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9295081 JORMGEWPTXJISF-VQTJNVASSA-N 475.540 5.210 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1 9345559 HVEBVCCBSCCNLB-VXNXHJTFSA-N 496.485 5.545 0 40 JKAB O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCC(C(=O)N2CCCCCC2)CC1 9447523 ICVNDSWDSFYAPW-UHFFFAOYSA-N 459.565 5.296 0 40 JKAB CSCC[C@H](NC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C)c1nc2ccccc2[nH]1 9493720 YQVCUNFSTOSFJP-NRFANRHFSA-N 468.026 5.302 0 40 JKAB Cc1nnc(SCC(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)n1C1CCCCC1 9499353 WXIRSVVDPVNVHY-XMMPIXPASA-N 475.058 5.334 0 40 JKAB COc1ccc(-c2nnc(SCCCC(=O)Nc3c(C)cccc3C)n2C2CCCCC2)cc1 9508551 HIIUIMUSRYTIIZ-UHFFFAOYSA-N 478.662 6.587 0 40 JKAB CCn1c(Cc2ccccc2)nnc1S[C@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 9514489 KMEVTSARHAYOEQ-VWLOTQADSA-N 456.615 5.978 0 40 JKAB O=S(=O)(Nc1ccc(SC(F)F)cc1)c1cccc(NC(=S)Nc2ccccc2)c1 9580836 VDYXTMWEVSQZQU-UHFFFAOYSA-N 465.572 5.611 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c(OC)c1 9623829 UWSNUEWZYGUAFQ-UHFFFAOYSA-N 494.594 5.401 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N[C@@H]2CCCc3ccccc32)n1-c1ccccc1 9631865 JGWLOJNHJWRTAY-HSZRJFAPSA-N 470.598 5.229 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)Nc3ccc4c(c3)CCC4)n2C2CCCCC2)c1 9634029 FLXQSPHWWVGJNU-UHFFFAOYSA-N 491.661 5.624 0 40 JKAB COc1ccc2oc(=O)c(C(=O)Nc3nc(-c4ccc(Cc5ccccc5)cc4)c(C)s3)cc2c1 9659815 QTXCQVYUHMGTLW-UHFFFAOYSA-N 482.561 6.077 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1 9724140 NZWPRHVHNQSFGE-ZDUSSCGKSA-N 456.876 6.856 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)c1cc2ccccc2o1 9873286 NGVVTQKKPZFZID-OXJNMPFZSA-N 497.020 5.493 0 40 JKAB CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)Sc1nnc(-c2ccco2)n1C1CCCCC1 10015294 YPWCHQVXTKKONA-GOSISDBHSA-N 495.649 5.183 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 10040857 GCSHAHQIULXFHL-ODLFYWEKSA-N 491.883 5.031 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1c(-c2c(F)cccc2Cl)noc1C 11444540 XEVJGOPAIAZNGD-UHFFFAOYSA-N 482.899 5.041 0 40 JKAB Cc1ccc(C)c(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1 12484484 POECRGYWSPIDBT-LADGPHEKSA-N 477.630 5.060 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCc2ccc(Cl)cc2)C(=O)C(F)(F)F)s1 12492310 MAWOVQWFSDMCKS-FQEVSTJZSA-N 486.987 5.834 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3cccc4ccccc34)(N3CCCC3)C(C)(C)C)ccc21 12524699 UCACOGGHZFVBFP-BHVANESWSA-N 493.635 8.935 0 40 JKAB Cc1ccc(SCCC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2Cl)cc1 12564525 ZQNWQTOUWRWBNY-UHFFFAOYSA-N 495.453 6.224 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(C(F)(F)F)nn2[C@H]1c1ccc(C(C)C)cc1 12600336 MKQRCTHLYBFBPW-FQEVSTJZSA-N 471.483 5.357 0 40 JKAB COc1cccc(C(=O)N(CCc2cccc(C)c2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c1 12644461 VMMIBLUOHDUOMT-UHFFFAOYSA-N 454.570 5.347 0 40 JKAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c1 12696687 ZFUQUGYUFJYRDL-UHFFFAOYSA-N 481.577 5.558 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)Nc1ccc(F)cc1Cl 12697743 WEFNXYWUUDEYSI-SUMWQHHRSA-N 478.952 5.175 0 40 JKAB O=C(Cc1coc2ccc3ccccc3c12)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 12798868 ZIKJPWPNVPELQK-UHFFFAOYSA-N 488.587 6.234 0 40 JKAB CC[C@H](c1nnc(Sc2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)o1)N(C)C 12888493 BNHRLRSBNFMVEZ-LGHUBQEGSA-N 477.659 6.287 0 40 JKAB COc1ccc(-n2c(SCC(=O)N[C@H]3CCCC[C@@H]3C)nnc2-c2ccccc2)cc1Cl 13141819 XEUXJQWZWKEYFV-JXFKEZNVSA-N 471.026 5.383 0 40 JKAB CCCOc1ccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1OCC 13145440 YYKFSDWLFNIIAZ-UHFFFAOYSA-N 463.555 5.860 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl)c1ccc(Cl)cc1Cl 13306676 SYPVNFTXSHMMMH-UHFFFAOYSA-N 490.195 6.353 0 40 JKAB COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2ccc(C)cc2C)c1C 13388322 UPZXGEGCEZZJOS-UHFFFAOYSA-N 480.630 5.867 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 13495782 BJHSYOMRTSHQSO-DEOSSOPVSA-N 492.649 5.243 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498073 TXEDEVLYIFDAQZ-AREMUKBSSA-N 480.605 5.267 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 13499350 UBTHKSGSTJWGMU-VWLOTQADSA-N 478.641 5.314 0 40 JKAB Cc1ccc(CN(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1 13502131 LNSNWVUWSJTDAY-AREMUKBSSA-N 459.565 5.362 0 40 JKAB COC(=O)c1cccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)c1 13502398 JRTBQRRGNUEUGK-AREMUKBSSA-N 485.584 5.014 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)C1=Cc2ccccc2OC1 13503370 IBZSUQVESAWZRJ-GDLZYMKVSA-N 498.598 5.821 0 40 JKAB Cc1ccc(C2=C(Cl)/C(=C\CN3CCCCC3)[C@@H](c3ccccc3)c3ccccc3O2)cc1 13689067 JLYVNNLQOSECGB-OXWVMCNISA-N 456.029 7.539 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@@H]2C1=O 13749980 DARZNMVGTHKPQI-FKBYEOEOSA-N 453.325 5.353 0 40 JKAB CC(C)[C@@H]1C[C@](CCNC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)(c2ccccc2)CCO1 13756993 WPCFFSFHFWXIIL-OYHNWAKOSA-N 490.258 6.588 0 40 JKAB c1ccc(OCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@H]4c2ccccc2)cc1 13770807 YRMRGUFJXMKHDU-RUZDIDTESA-N 456.505 6.142 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 13841776 WGWLIAWHOZHYEU-UHFFFAOYSA-N 457.770 5.085 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2OCc2ccc(Cl)cc2)N1c1ccc(C)cc1 13896256 SVLBBSZBKNWQGB-SSEXGKCCSA-N 496.010 7.155 0 40 JKAB Cc1ccc(-c2cnc(CCC(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)o2)cc1 14068716 CLFAMHGFBXOHOR-FQEVSTJZSA-N 453.542 5.712 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1cccc(C)c1 14082031 HFUKDLFLUKKMKE-UHFFFAOYSA-N 470.023 5.781 0 40 JKAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 14122381 KUORHSUTIWFYRD-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1cccc(Oc2ccccc2)c1 14141447 TWHPGZGYQUOFDV-CCEZHUSRSA-N 454.448 5.608 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3C)ccc2C)cc1C 14154429 ZLCXOIVHMMSJBH-UHFFFAOYSA-N 482.671 5.384 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Cl)cc1Cl 14272879 OFQXPZDGIVKLJC-UHFFFAOYSA-N 453.945 5.779 0 40 JKAB CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2Cl)CC1 14279352 UMASLVICYKCDAD-UHFFFAOYSA-N 492.790 5.828 0 40 JKAB CC(=O)Nc1ccc2c(COC(=O)C34C[C@H]5C[C@@H](C3)CC(c3ccccc3)(C5)C4)cc(=O)oc2c1 14357331 VEJQATBNTUENRK-ACTABUCYSA-N 471.553 5.333 0 40 JKAB Nc1c(C(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)sc2nc3c(cc12)CCC3 15276960 ILNWQUYSBQSFMS-UHFFFAOYSA-N 483.540 6.829 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1c(C)cc(C)cc1C 15783751 CBJAGAMHZJCJDZ-ILBGXUMGSA-N 496.636 6.094 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]3C2=O)c(C)c1 16038003 TUOLPIKCYZPXOR-QUMGSSFMSA-N 497.982 5.111 0 40 JKAB COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@@H]4C(C(C)C)=C[C@@]3(CC[C@H]12)c1c(OC)ccc(OC)c14 16040895 RBBZVTLSFMUCIE-KKHBFAAISA-N 452.635 6.421 0 40 JKAB COc1cc(CNCc2ccc(C(=O)O)cc2)cc(Br)c1OCc1ccccc1F 16195866 JCJKWAUPMIUWHV-UHFFFAOYSA-N 474.326 5.164 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4cc(C)ccc4C(C)C)c3)nc2c1 16610698 ZEUDJSDPZSYCOU-FQEVSTJZSA-N 456.586 7.458 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4cccc(I)c4)c3)nc2c1 16610880 MUZWQUXZSPUOJA-HNNXBMFYSA-N 496.348 6.865 0 40 JKAB CC(C)CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)c1 16752435 OPVMYFYTTYAUOQ-HHHXNRCGSA-N 467.565 6.006 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2cc(C)c(NS(=O)(=O)c3ccccc3)cc12 16779599 CGUCIUUIRIYFHT-UHFFFAOYSA-N 478.570 5.233 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(OC)cc3)nnc2-c2ccc(OC)cc2)cc1 16789061 NRVILVSTUJTURN-UHFFFAOYSA-N 475.570 5.325 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c(-c3ccccc3)csc2c1=O 16845223 HRGRZMAUKWIKKF-UHFFFAOYSA-N 489.544 5.895 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccs3)c2-c2nc3ccccc3s2)C1 16890357 FXGYTJWGLCQDSB-CMDGGOBGSA-N 465.625 5.643 0 40 JKAB O=[P@@](CC[P@@](=O)(Oc1ccccc1)c1ccccc1)(Oc1ccccc1)c1ccccc1 18255724 KVFUGZVJMQVLTI-MEKGRNQZSA-N 462.422 6.352 0 40 JKAB CCN(CCNC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(Cl)c(Cl)c1 19691135 OGSROOYNICWTIA-UHFFFAOYSA-N 464.180 5.976 0 40 JKAB CC(C)(C)c1cc([C@@H](c2ccc(Cl)cc2)N2CCN(CCO)CC2)cc(C(C)(C)C)c1O 19790444 XQLRPFPLIWMGFO-XMMPIXPASA-N 459.074 5.340 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1Cl 19820439 IXUYGFROCYPLDY-DHIUTWEWSA-N 494.378 5.659 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 19855629 GBFQPPSDIUHGAM-UHFFFAOYSA-N 466.603 5.179 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20048348 YXSVRUAVDOOZCO-QHCPKHFHSA-N 471.022 5.420 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 20456539 AQJSSMBCQXOAQQ-JOCHJYFZSA-N 493.412 5.899 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc1 20459591 FYFKWTWJEHYBAL-UHFFFAOYSA-N 494.594 5.389 0 40 JKAB CC(C)c1ccc(Sc2ccc(N3CCC(C(=O)OCc4cccc(F)c4)CC3)nn2)cc1 21658400 KPWHXKJDZXPYDZ-UHFFFAOYSA-N 465.594 5.850 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 22233088 PYZRPSDPORSYAP-UHFFFAOYSA-N 493.412 5.286 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 22534864 UAMMZGQMSIDEML-FQEVSTJZSA-N 483.055 5.033 0 40 JKAB O=C(COc1ccc(Br)cc1)Nc1ccc(Cl)cc1-c1nc2ccccc2s1 22709879 BILWLSPPGCKYBQ-UHFFFAOYSA-N 473.779 6.397 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)[C@@]2(C)CC2(Cl)Cl)cs1 23555395 XMECZMGXMVGQOV-MRXNPFEDSA-N 467.296 5.474 0 40 JKAB CC(C)c1ccc(-c2nc(CSc3nnc(NCCc4ccccc4)s3)cs2)cc1 23908571 PQCBYPOKYKSRMQ-UHFFFAOYSA-N 452.674 6.732 0 40 JKAB O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCc1ccc(Cl)c(Cl)c1 24522704 LIKYXMATJWYSAF-UHFFFAOYSA-N 452.337 6.991 0 40 JKAB CN(c1ccc(Oc2nc(C(F)(F)F)nc3ccccc23)cc1)S(=O)(=O)c1ccc(F)cc1 25369835 OKDHBEZFQMCBLV-UHFFFAOYSA-N 477.439 5.405 0 40 JKAB O=C(Nc1cc(Br)ccn1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 28539753 UDZCSSPRWQNRMG-UHFFFAOYSA-N 481.353 6.374 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 28807087 QFWPZLSSBOASOM-QGZVFWFLSA-N 460.921 5.080 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)Nc1ccc(SCc2cccnc2)cc1 29357570 FVDZVLALMUBDNN-FQEVSTJZSA-N 495.670 5.498 0 40 JKAB CCn1c(SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)nnc1-c1cccc(Cl)c1 32745334 SDOBSAUZQOYUDU-KRWDZBQOSA-N 455.027 5.538 0 40 JKAB Cc1ccc2nc(CSc3ccccc3NS(=O)(=O)c3cc(C)c(C)cc3C)cc(=O)n2c1 33026180 AKUMREIYGCMWMT-UHFFFAOYSA-N 479.627 5.021 0 40 JKAB COc1cccc(C(=O)c2sc(Nc3ccc(C)cc3)c(S(=O)(=O)c3ccccc3)c2N)c1 33058293 FBQMTNYDSAKCFB-UHFFFAOYSA-N 478.595 5.455 0 40 JKAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2ccccc2)c1)Nc1ccc(Cl)cc1 33264905 DFGTYBRCBVAPOY-UHFFFAOYSA-N 476.989 5.187 0 40 JKAB Fc1ccc(COc2ccc(C(=S)N3CCN(Cc4ccccc4)CC3)cc2Br)cc1 33689721 PIBCSSTVOBNWLQ-UHFFFAOYSA-N 499.449 5.661 0 40 JKAB CCCCc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)cc1 35042939 YIJJFYCKHOXTAE-HMAPJEAMSA-N 471.409 7.678 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)N3CCCCC3)n2-c2cccc(C(F)(F)F)c2)cc1 44087730 RGMWTTBOMAPXPC-UHFFFAOYSA-N 475.536 5.671 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccccc1 44886297 QURKTSUFXOBYNI-AREMUKBSSA-N 491.012 5.969 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(C)cc2)cc1 44900719 PDWKQTNBCQXHOQ-MHZLTWQESA-N 494.657 5.493 0 40 JKAB CCOc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3cc(OC)c(OC)cc23)cc1 49421535 IBDJZEVFXKQJBI-UHFFFAOYSA-N 464.543 5.227 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)N1CCCc2ccccc21 57488019 MDUCRVLPQSMBSO-UHFFFAOYSA-N 468.003 5.172 0 40 JKAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 85878911 OJKMMBZPIPQDDE-XTEPFMGCSA-N 467.613 5.600 0 40 JKAB biogenic CN1CCN(CC(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@H]3[C@H]2c2ccc(Cl)cc2)CC1 97993237 ZGYQVMZTTCMRKW-BQOYEABESA-N 497.470 5.364 0 40 JKAB Cc1ccc(N2C(=O)c3cc([C@H]4CC(=O)N(c5ccc(C)c(C)c5)C4=O)cc(C)c3C2=O)cc1C 100962359 JCXNHLZCCHEAJY-HSZRJFAPSA-N 466.537 5.076 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)N[C@@H]5CCC[C@@H](C)[C@@H]5C)(C4)C2)C3)cc1C 102250077 NRKYBNCARJVBNI-BIUXVPMKSA-N 451.651 5.626 0 40 JKAB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102749423 UWYACZATRJHYMB-TWJOJJKGSA-N 490.531 5.064 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)C(F)(F)F)[C@@H](c3ccc(C(F)(F)F)cc3)C2=C(O)C1 102927602 XOSSQXAFYMIEFA-FQEVSTJZSA-N 482.424 7.060 0 40 JKAB CCOc1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)cc1 103014500 QTEXSGJHQLZBJL-LEAFIULHSA-N 493.515 5.157 0 40 JKAB CCOC(=O)/C=C\C=C(\OCC)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118930534 FONXZLHEFBEFHQ-ZASYULNGSA-N 484.677 6.537 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 222540961 QXSVJVUUQAVAQU-HSZRJFAPSA-N 452.982 5.204 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2ccc(Cl)cc2C)cc1 222758148 GIUWENGXNMIPSB-UHFFFAOYSA-N 493.028 5.622 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 223013539 BYXJDFNNTIMXOW-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223025821 KLTUJTUDVMMECF-MHZLTWQESA-N 490.669 5.645 0 40 JKAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223069176 KJMYEGCHGJXCEE-NDEPHWFRSA-N 456.630 5.566 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)COc2ccccc2)cc1 223074404 IUGLJNMWRHIZRW-SSEXGKCCSA-N 492.619 5.330 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1C1CCCCC1 223114438 QCGGBMVHPHMIOM-DHIUTWEWSA-N 482.447 6.409 0 40 JKAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223243902 WRUWRLXXXFDDLK-VXKWHMMOSA-N 475.445 5.573 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1C(C)C 223275070 HNTYQFMMSJYCTM-JOCHJYFZSA-N 494.657 5.508 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223316348 HZSHDGQCGQMVPZ-LJQANCHMSA-N 471.812 5.196 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccco1 223335142 UTEDPFKRKIQTSW-FCHUYYIVSA-N 457.584 5.248 0 40 JKAB Cc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C(=O)Cc2ccc(Cl)cc2)cc1 223361553 USZJYZDSLNGVLN-PMERELPUSA-N 497.038 6.277 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)(C)C)cc1 223436939 RMDHOCSTGIZCPH-NDEPHWFRSA-N 488.647 5.832 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 223483745 SIFLFRXENZSINU-SVEHJYQDSA-N 470.657 5.709 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)c(C)c1 223688695 WMAUNAOXYJJFQM-HSZRJFAPSA-N 489.454 5.168 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 223808609 WZBIDCTYNJNNAB-HSZRJFAPSA-N 495.516 6.589 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 223941017 FIUPXKZUYIXWEB-INIZCTEOSA-N 465.446 5.562 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c5c(cccc35)CC4)ccc2Cl)c1C 223964499 SEDPVKWRTWHTDI-UHFFFAOYSA-N 491.012 6.262 0 40 JKAB Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)ccc1Cl 224003796 MTYLSJIXULBRGC-MRXNPFEDSA-N 497.850 5.810 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccccc1Cl 224138054 XICPDGBNANFTJC-UHFFFAOYSA-N 485.411 5.852 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224267963 NIVOWRFTMWXCCC-HHHXNRCGSA-N 462.678 6.091 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 224558375 FSOGGWGEOONITA-RPWUZVMVSA-N 483.622 5.668 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC1CCCCC1 224677806 KVCOFBBGFVRQQX-SFHVURJKSA-N 477.432 5.547 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 224703009 KAALJNVLUXQGJE-IBGZPJMESA-N 481.434 5.477 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccccc1 224735535 PPQMEAGBERGRDD-SFHVURJKSA-N 489.479 5.407 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224903794 YSFWFBVDKPYKDW-SFHVURJKSA-N 461.433 5.711 0 40 JKAB COc1cccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224945800 IXNJRBNHSBLJKO-HXUWFJFHSA-N 487.040 5.374 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)ccc1C 225059386 CSLNNQIQSXZZLF-VWLOTQADSA-N 450.623 5.247 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 225133337 KYZHXMKFZOKYTI-HXUWFJFHSA-N 451.394 5.014 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225167669 HEHHGHVXPZAZGO-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 225276109 CMBVHUQLPMGJRV-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 225281368 ZJWROYIIHYPNMS-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225308930 JPAQGNNHFJYFRF-SSEXGKCCSA-N 482.668 5.935 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 225313419 UNUPDDNGSYXUQJ-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 225370616 QEDVGQFHJVPZKV-MHZLTWQESA-N 460.593 5.233 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 225524191 SRUZDZUDKZATBI-MHZLTWQESA-N 474.670 5.231 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 225844845 GWOYGBZZDIYHOZ-UHFFFAOYSA-N 461.370 5.306 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1 225923253 MMZICXWFOALEOU-GJZGRUSLSA-N 490.460 6.012 0 40 JKAB CCc1ccc(N(CN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)cc1 226400017 XXAASYXVLIWCKO-PYKARKRHSA-N 495.406 5.213 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(C(=O)O)CC[C@]23C)C1(C)C 253492851 RIXNFYQZWDGQAE-WPCBUXDXSA-N 498.748 7.804 0 40 JKAB biogenic Cc1cccc(C2(C(=O)N3CCC[C@H](c4nccnc4Oc4ccccc4C)C3)CCOCC2)c1 257209869 BSFJTZCUAZJAMI-QHCPKHFHSA-N 471.601 5.340 0 40 JKAB CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCn3ccnc3C)cc2)CC1 257210496 BUXOPCUCMJPRBR-MUUNZHRXSA-N 481.612 5.250 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(C(C)(C)C)cc2OCC(=O)O)C1 257260971 LFHKLUDEBDYCHK-PPJWLVRDSA-N 473.997 5.589 0 40 JKAB Cc1ccccc1Cc1cccc(C2CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)CC2)n1 257270246 MTHQVFMCQMQREU-UHFFFAOYSA-N 472.604 5.574 0 40 JKAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)C4(c5ccccc5)CCOCC4)C3)n2)c1 257296179 RBOZFXWMXSFZIK-VWLOTQADSA-N 454.614 5.435 0 40 JKAB COc1cc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)ccc1OC(C)C 263585978 ONFHKSKZLRQQLT-VWLOTQADSA-N 473.573 5.218 0 40 JKAB biogenic CCc1ccc(NCc2ccc(OCC(=O)Nc3ccc(OC)cc3)c(Br)c2)cc1 408554997 GQSLJQPTKUZBCV-UHFFFAOYSA-N 469.379 5.650 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)cc2C)cc(Br)c1OCC 408557630 PUWMTTAPUHLTHH-UHFFFAOYSA-N 457.162 5.570 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3Cl)cc3cc(Cl)ccc32)cc1C 408583480 ZXUAQPYDNZLVJU-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 408591077 IHUQPNUVPRZYOH-NRFANRHFSA-N 477.413 5.139 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408616870 BJZHLYYZGAWWBK-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB CC(C)Oc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 408621900 PYAZLZWVTSKDOX-UHFFFAOYSA-N 492.519 5.327 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2ccc(Cl)cc2)cc1 408629778 HTABNAKGCQNMDL-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB CCOc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)ccc1OCc1c(C)cc(C)cc1C 408632694 HALKPYHUHALVAY-YSMPRRRNSA-N 489.593 6.949 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 408662563 FKQYXGNYEQYYMN-UHFFFAOYSA-N 494.931 5.236 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1 408665548 MMTTUVQVEXTXAB-ZILOHOTNSA-N 451.563 5.408 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccccc1Cl)Nc1ccc(Oc2ccc(Cl)cc2)cc1 408668471 UAKSAWCRCQIXJT-UHFFFAOYSA-N 487.339 5.686 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(Cl)cc2)cc1C 408697087 HGSKOTNHWSZSKR-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 408730071 FELGEYAEKVAUTL-LQVFFPTPSA-N 485.539 5.670 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 408777414 YNUYAPIVPFPTOW-FUFNRSNVSA-N 488.056 6.813 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)O)cc2)C1=O 408803095 LEUFGAZJWQZXCU-SSMAJGOSSA-N 451.568 5.204 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2)N([C@@H]2CCCC[C@H]2C)C1=O 408804144 WJBLJPFEGVFKGH-INNNHPELSA-N 485.673 7.683 0 40 JKAB CCCc1sc(NC(=O)c2cccc(Br)c2)nc1-c1cc(OC)ccc1OC 408825110 JGJDYVBQUNVQDO-UHFFFAOYSA-N 461.381 5.795 0 40 JKAB COc1ccc(Br)c2c1-c1nc(Nc3ccc(Cl)cc3Cl)sc1CC2 408888068 WIZOAAKGPYNHLG-UHFFFAOYSA-N 456.192 6.730 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 408968934 DAUMGLAFPQYCQI-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccc(C(C)C)cc2)cc1 409025727 ZSJLYFQUBQXDEA-UHFFFAOYSA-N 458.530 5.231 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(CSc2ccc(Cl)cc2)cc1 409118206 ZGTNETOYJKBHRC-UHFFFAOYSA-N 476.985 6.408 0 40 JKAB Cc1cc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)ccc1Br 409125280 DROJCCHGHGJQDV-JAIQZWGSSA-N 488.790 6.907 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 409133197 PDOSWDLQDLRAFB-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(C(=O)O[C@@H](C(=O)c3ccc(Cl)cc3)c3ccccc3)cc2)cc1 409181439 AEJLSHGZKVQGOA-HHHXNRCGSA-N 483.951 6.682 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)C(c3ccccc3)c3ccccc3)n2C)cc1 409196594 QEBIEVQHPKXCKW-MVJHLKBCSA-N 474.629 6.988 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1I 409208325 AQBAHOFPLYIPHK-OVCLIPMQSA-N 471.703 5.194 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1CCc1ccccc1 409210297 JWDSDTPXDBHUPS-XSFVSMFZSA-N 454.345 5.988 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)o2)cc1 409233076 DFKWCQCTRQIHGV-CIAFOILYSA-N 480.929 5.478 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(Br)c2)C1=O 409233985 VEUUJAHQFQCHQJ-LICLKQGHSA-N 494.183 5.012 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cc(OC)ccc2OC)N[C@@H]1c1cccc(Cl)c1Cl 409336154 MRDJEVMWRORKJU-OAQYLSRUSA-N 495.428 5.781 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)cc1 409342819 HMZSNXPXEHGPHL-UHFFFAOYSA-N 472.570 5.150 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C2=O)CC1 409361653 DOURDTPRINMZOF-PDGQHHTCSA-N 477.007 5.379 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(C)C)cc1)c1ccc(C)c(C)c1 409390773 VXDZKXDAKFWLBA-UHFFFAOYSA-N 480.630 5.578 0 40 JKAB O=C(NCCSCc1ccccc1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 409410751 PHJGXNZQCGIYKQ-XMMPIXPASA-N 487.046 5.370 0 40 JKAB CC(C)Cc1ccc(CN2CCOCCOc3ccc(C(=O)O)cc3Cc3cccc(c3)C2)cc1 643583078 PIEANHDELFSMRN-UHFFFAOYSA-N 473.613 5.585 0 40 JKAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)Cc2ccccc2CN(Cc2ccc(C)cc2)C3=O)c1 1565551566 PFBIMOOEOKKNSY-UHFFFAOYSA-N 498.623 5.020 0 40 JKAB COCC(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@H]1C(C)C 607970 HBNPJJILLOYFJU-FQLXRVMXSA-N 495.639 5.271 0 40 JKAB biogenic COC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 868957 QHVPNZBLQPYJGX-UHFFFAOYSA-N 472.950 5.075 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccco2)cc1 905374 PNYVZAKVKKDVLN-UHFFFAOYSA-N 454.939 5.310 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1cccc2ccccc12 924447 WNVTWZJPGVHESP-UHFFFAOYSA-N 455.518 5.352 0 40 JKAB CCOc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(F)cc1 1331950 SGVIWFITYCUJGI-RUZDIDTESA-N 488.494 5.180 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 1371342 UJALTDRNWHRPLV-UHFFFAOYSA-N 489.959 5.761 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)c1C 1376585 DVVBUKSPFZDHJN-UHFFFAOYSA-N 463.632 5.443 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1378298 OWVWXVPGMGDGEZ-QFIPXVFZSA-N 452.986 5.008 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCc2ccccc2[C@@H]1Cc1ncc(C(F)(F)F)cc1Cl 1396893 RXDNVIKITNBMAH-NRFANRHFSA-N 465.302 6.390 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3c2=O)cc1 1447893 KSDLVUKNRVCNPJ-UHFFFAOYSA-N 476.481 5.022 0 40 JKAB biogenic Cc1ccc2c(c1)[C@](C)(c1ccccc1)CC(C)(C)N2C(=O)CSc1nc2ccccc2s1 1822165 ZWJGIJKDROILGG-NDEPHWFRSA-N 472.679 7.218 0 40 JKAB Cc1ccc(-c2cc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccccc3)c3ccccc3n2)cc1 1864565 PHDPQSUVKDMRNP-SSEXGKCCSA-N 457.529 6.991 0 40 JKAB Cc1ccc(NC2=C(Sc3ccccc3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl 1907271 KBCPCCIOPOBCNW-UHFFFAOYSA-N 469.393 6.287 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)c2)c1 1954147 AKAFQTWETNBJAY-UHFFFAOYSA-N 451.954 5.120 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)C(c1ccccc1)c1ccccc1 2052203 RHLINHHWUGLNBT-UHFFFAOYSA-N 498.007 6.793 0 40 JKAB CCOc1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OC(C)C)c1 2088393 LXEXWCFLKFVCHF-UHFFFAOYSA-N 488.403 6.394 0 40 JKAB CCCCCCc1c(C)c2ccc(OCc3cc(OC)c(OC)c(OC)c3)c(C)c2oc1=O 2134179 ACICRKJDVCZNNC-UHFFFAOYSA-N 454.563 6.137 0 40 JKAB biogenic Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)ccc3O)nc2c1 2145285 PDTRPJUVGGJFRW-UHFFFAOYSA-N 472.353 5.942 0 40 JKAB CCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(-c2ccccc2)c1C(=O)c1ccccc1 2181182 GYPRJFCCLVZQME-UHFFFAOYSA-N 464.443 5.966 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(C)cc2)cc1 2226921 DJXUSWOHORNJPI-IBGZPJMESA-N 491.060 7.140 0 40 JKAB CCCCCSc1nc2c(c(=O)n1-c1cccc(C)c1)C1(CCCCC1)Cc1ccccc1-2 2291977 NBRYUTBIGXJSSQ-UHFFFAOYSA-N 458.671 7.248 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 2402640 IOZRGAVWWFSPJF-BJKOFHAPSA-N 487.991 5.658 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cn1 2419973 OUCWQDFAXMFZNO-LJQANCHMSA-N 457.700 5.898 0 40 JKAB COC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccc(Cl)cc2)S1 2425561 ZZZINZQMEKMGAP-NRFANRHFSA-N 459.980 5.065 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3sc(C)c(C)c23)sc2c1CC[C@H](C)C2 2679325 CHHYFDUYEFUTLT-NSHDSACASA-N 475.661 5.402 0 40 JKAB Cc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 2694287 JOMCSUDNAVMXDY-UHFFFAOYSA-N 497.041 6.408 0 40 JKAB COc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(Cl)cc2)c1 2720935 PRUGNCQFVMGCKS-UHFFFAOYSA-N 490.972 5.260 0 40 JKAB Cc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)c(C)c2-c2ccc(Cl)c(Cl)c2)cc1 2733561 PYSPBAGXLSYHIM-UHFFFAOYSA-N 462.207 8.437 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccc(Br)cc2)oc1N1CCCCC1 3066747 GXKFIXGUGIACGI-UHFFFAOYSA-N 481.799 5.581 0 40 JKAB CCc1nnc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3Cl)nc3ccccc23)s1 3235286 HQLWDYLLMRFGOO-UHFFFAOYSA-N 463.777 6.528 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1OC 3253816 NOQQHOJNKNENHQ-UHFFFAOYSA-N 471.962 5.445 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)nc2ccccc2c1=O 3307832 DBKNYOYIFDBMIC-HNNXBMFYSA-N 484.408 6.120 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)COc2ccc3c(C)cc(=O)oc3c2)c2ccc(C)cc2)cc1 3316357 BOCVESHKNCXWQD-NDEPHWFRSA-N 456.494 5.264 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N(C)c3ccccc3)c3c(C)c(C(=O)O)sc3n2)cc1 3322394 SULSAKAUFDZFQY-UHFFFAOYSA-N 463.584 5.428 0 40 JKAB CC(C)c1ccc(C(=O)[C@@H](C)OC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c(C(C)C)c1 3329468 FSNRTJONLQJFAW-OAQYLSRUSA-N 471.597 6.145 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 3377942 DXXDNGHRGWDJHS-SFHVURJKSA-N 472.972 6.864 0 40 JKAB CCc1cccc2c(C(=O)[C@H](Sc3nnc(NC4CCCCC4)s3)c3ccccc3)c[nH]c12 3439574 YUACAWFLPPWODJ-XMMPIXPASA-N 476.671 7.043 0 40 JKAB CC(C)c1ccc(O[C@@H](C)C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)cc1 3655610 ODYNDGAXPWEKCD-KRWDZBQOSA-N 461.945 6.847 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 3656082 VJBDSRNMGXFBCX-AREMUKBSSA-N 483.520 5.364 0 40 JKAB CCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1 4017718 RNLNEPIZOOUBIO-IZHYLOQSSA-N 492.512 5.368 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1 4123007 GKGGOPWJOOZXQQ-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(Cl)c1OCc1ccccc1 8435411 NAZRLRFBSKRICJ-HAHDFKILSA-N 475.972 6.570 0 40 JKAB COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1Br 8441381 ABVZTGAFIVXCPJ-JOCHJYFZSA-N 490.444 5.561 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)N(C1CCCCC1)C1CCCCC1 8445828 ZAOWCMHSPTYJSF-UHFFFAOYSA-N 478.456 6.085 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccc(F)cc3)c3ccccc32)cc1Cl 8590803 CFLBMEFQQCBBSG-UHFFFAOYSA-N 470.953 5.355 0 40 JKAB Cc1ccc2c(CC(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)coc2c1C 8611920 ZKSOYGPTZTXGAX-UHFFFAOYSA-N 472.928 6.883 0 40 JKAB aggregator CCc1cccc(C)c1NC(=O)[C@H](C)n1cnc2sc(C)c(-c3ccc(C)c(C)c3)c2c1=O 8717834 QXIZUYFVRANCBU-SFHVURJKSA-N 459.615 6.121 0 40 JKAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cn1 8719251 CQAYEGNJQIOOFX-HNNXBMFYSA-N 491.448 5.074 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 8720874 BBRXBVOLGWCDDC-UIBVPNSUSA-N 457.416 5.488 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)cc1 8721683 KIVWHMPDVIBVEX-UHFFFAOYSA-N 494.016 6.762 0 40 JKAB ClC1=Cc2ccccc2[C@@H](O[C@@H]2c3ccccc3C=C(Cl)c3ccccc32)c2ccccc21 8748810 RDAJICPJPUQGDX-LOYHVIPDSA-N 467.395 8.683 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)cc3)CC2=O)cc1 8828153 XSHUUMWNXQRSQF-OAQYLSRUSA-N 455.558 5.343 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NCCc4c[nH]c5ccc(F)cc45)c(C)c3cc2c1C 8877893 KDBUABKLRFZYMU-UHFFFAOYSA-N 460.505 5.295 0 40 JKAB biogenic CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc(Br)c(OC)c(OC)c2)N3)C1 8919913 BRGLMJCYMWTHFX-RBZFPXEDSA-N 493.467 6.498 0 40 JKAB CCCCn1c(SCc2nnc(-c3ccc(Br)s3)o2)nnc1[C@H](CC)N(C)C 9052256 APSVPGPBVGABCH-LBPRGKRZSA-N 485.477 5.257 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccc(Cl)cc4Cl)cc3O)n[nH]c2C)cc1OC 9128858 FNNYCKZRSJSSLQ-UHFFFAOYSA-N 485.367 6.661 0 40 JKAB CCc1ccc(NC(=O)[C@@H](CC)Sc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)cc1 9152110 MNSDOEIPRFIYRU-OAQYLSRUSA-N 498.674 5.087 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccco1)c1c(ncn3nc(Cc4ccccc4)nc13)O2 9187468 GAMSEACLPYJVAE-HSZRJFAPSA-N 494.942 5.742 0 40 JKAB Cc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1 9250051 YACROTCJJUICAD-UHFFFAOYSA-N 453.995 5.952 0 40 JKAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 9260796 METCSYHUQMVRFZ-CZUORRHYSA-N 458.411 5.175 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(Cl)cc1 9309391 DMBJUVADPRQTIQ-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB CC(C)(C)c1ccc([C@H]2CC(=O)c3cnc(NC(=O)Nc4ccc(Cl)c(Cl)c4)nc3C2)cc1 9330703 RCJZTVSWVKOOOQ-OAHLLOKOSA-N 483.399 6.638 0 40 JKAB CC(=O)c1ccccc1OCCSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9379442 DULPAUNMRAJNHZ-UHFFFAOYSA-N 459.527 5.037 0 40 JKAB Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)c(C)c1 9428059 WSDXTKZRDBIALQ-UHFFFAOYSA-N 452.598 6.598 0 40 JKAB COc1ccc([C@@H](O)[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)c(OC)c1 9444188 WZVAZARWXKIWGK-KKICXQESSA-N 489.593 5.842 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9453320 SBJXNINDJRYGTQ-HXUWFJFHSA-N 481.302 5.000 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCCCOc1ccc(C)cc1 9464376 QDXIWLUKSSGXND-ITYLOYPMSA-N 486.593 5.012 0 40 JKAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1CNCC(=O)Nc1ccc(F)c(F)c1F 9464543 IPPUYBSJPYHPSO-UHFFFAOYSA-N 471.310 5.001 0 40 JKAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCC[C@@H]4c4ccc5c(c4)OCCO5)cc3)o2)cc1 9516602 FBCTXXJAHXEJTL-HSZRJFAPSA-N 467.525 5.461 0 40 JKAB CCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 9556569 KDMKEIQITJBSSO-JOCHJYFZSA-N 460.555 5.795 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1cccc2ccccc12 9633364 XKIGSLWMNQYVBB-UHFFFAOYSA-N 455.514 5.409 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(F)cc2)c(Cl)c1 9671000 STDQKKBMPSJVBZ-KRWDZBQOSA-N 488.032 5.646 0 40 JKAB CCS(=O)(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2c(C)ccc(Cl)c2s1 9708694 KHOSTZNZLYZRDU-UHFFFAOYSA-N 486.018 5.294 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N[C@H]1CCSc2ccccc21 9885559 VIKJLOAOMBIRTB-IBGZPJMESA-N 462.600 5.032 0 40 JKAB C[C@@H](c1nnc(SCc2ncc(-c3ccccc3)o2)n1-c1ccc(F)cc1)N1CCCCC1 9952090 ZNICIJFUIPPPHG-SFHVURJKSA-N 463.582 5.901 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2ccc(NS(C)(=O)=O)cc2)cc1 10549684 DJWUMDTWYPBEJL-UHFFFAOYSA-N 477.611 5.338 0 40 JKAB O=C1CCc2cc(-c3csc(NC(=O)c4cc5c(s4)-c4ccccc4OC5)n3)ccc2N1 11450591 QHGUMKWGGKMNJJ-UHFFFAOYSA-N 459.552 5.568 0 40 JKAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cc4cccc(C)c4nc3Cl)C2)cc1 11852679 PEUZAGMGTDQZLC-XMMPIXPASA-N 492.000 5.745 0 40 JKAB COc1ccccc1-c1c(-c2ccc(OCc3ccccc3F)cc2O)ncnc1C(F)(F)F 11866302 SLNCDDOTENKDGE-UHFFFAOYSA-N 470.422 6.262 0 40 JKAB biogenic CCCC[C@H](CC)CNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 12523940 CQSQVKAFVQICJQ-INIZCTEOSA-N 456.530 5.452 0 40 JKAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2F)CCCC4)C1 12565846 XHAZESPKIZJORZ-IYBDPMFKSA-N 485.650 5.062 0 40 JKAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 12568051 CSOPZDTXEAGGSK-VWLOTQADSA-N 486.955 5.029 0 40 JKAB CCc1ccc(NC(=O)[C@@H](C)Sc2nnc3n(-c4ccccc4C)c(=O)c4ccccc4n23)cc1 12590502 CXZUQCBMFCNZAS-GOSISDBHSA-N 483.597 5.024 0 40 JKAB COc1ccc(CNC(=S)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 12634672 YEVIRDULUPTGAL-NRFANRHFSA-N 450.007 5.626 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)NCc2ccco2)c2ccccc2)cc1 12660337 PXTUPNWGXQVHCD-XIEYBQDHSA-N 452.510 5.398 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1 12778496 BDFOFAZHQLEHPU-DPDSROAVSA-N 476.646 5.460 0 40 JKAB Cc1nc(COc2ccccc2/C=C/C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cs1 12799366 FXJBXLVACNSVAK-RMKNXTFCSA-N 474.051 5.103 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)cc3N2)cc1OC 12848715 FAYZKCIKXGVDLB-KXBFYZLASA-N 482.409 5.091 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)O[C@@H](C)C(=O)Nc3cccnc3Cl)cc12 12850431 QLWZJIAEHJLZKB-LBPRGKRZSA-N 475.357 5.281 0 40 JKAB CC1(C)Oc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2N(CC(=O)Nc2ccc(F)cc2)C1=O 12875684 HWDHVHYHHRVSGF-UHFFFAOYSA-N 499.901 5.013 0 40 JKAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N[C@@H]1CCSc2ccc(F)cc21 12896250 QIWQQHSSCAUZQJ-JOCHJYFZSA-N 487.600 5.064 0 40 JKAB C[C@@H](Sc1nc(-c2ccc(Br)cc2)nc2ccccc12)c1nnc(-c2ccccc2)o1 13095534 IVMMGWBRIDMCDF-OAHLLOKOSA-N 489.398 6.963 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)o1 13117382 NPLMLSNTGZPQCE-KRWDZBQOSA-N 455.555 5.807 0 40 JKAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1 13134777 UDGXILNDWFNKLO-UHFFFAOYSA-N 499.017 5.761 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2Cl)C(=O)c2cccs2)o1 13497338 XATZELYPXIFEQP-QHCPKHFHSA-N 471.022 6.136 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(F)c2)cc1 13498042 CBKHVKSRAGTEJG-VWLOTQADSA-N 466.578 5.272 0 40 JKAB COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@H]4c2ccco2)cc1 13555148 VLDIAZVFYGXDGS-XMMPIXPASA-N 490.523 5.097 0 40 JKAB Cc1cccc(-c2cc3nc4c(c(N5CCN(c6cc(Cl)ccc6C)CC5)n3n2)CCCC4)c1 13562801 AXCSLAFNHINMSC-UHFFFAOYSA-N 472.036 5.872 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cc(I)ccc1Cl 13602480 CTKRJPJLKRNWBH-UHFFFAOYSA-N 460.913 6.157 0 40 JKAB O=C1C[C@H](c2ccccc2)Cc2nc3nc(SCc4ccc(Br)cc4)nn3cc21 13634249 NUGHAIWLTUPSPG-MRXNPFEDSA-N 465.376 5.092 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCC1)Cc1ccccc1-2 13660850 WPHPCTGRGRWSOZ-UHFFFAOYSA-N 472.698 7.193 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2)cc1 13669425 OPOBRRNZBZBINC-IBGZPJMESA-N 480.630 5.309 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)sc2c1CCCC2 13681282 VSTMCTMMHNBBJV-UHFFFAOYSA-N 498.626 5.165 0 40 JKAB CC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(NCc5ccccc5)ncnc4c23)CO1 13756223 WCSHTUQXXQMSOQ-UHFFFAOYSA-N 452.583 6.370 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 13777943 CFBQIAMWYCHNHS-PKTNWEFCSA-N 498.623 6.214 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccc(Cl)cc1 14069366 KEMHDDSRHBSSBX-UHFFFAOYSA-N 490.441 6.126 0 40 JKAB Cc1cc(C)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c(C)c1 14270114 ZQZGRABOSRNWJP-FNORWQNLSA-N 459.398 6.705 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1 14271995 AVGMENSOULBFMT-UHFFFAOYSA-N 460.942 7.138 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1 14274007 PWPOSHNKFJEJCK-UKTHLTGXSA-N 474.969 5.948 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2C)cc1 14274697 NSIFZSDSUYJZPX-UHFFFAOYSA-N 484.408 6.799 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)cc4)cc3n2)c(C)c1 14278564 CNXFIWBZOFDQRJ-UHFFFAOYSA-N 477.996 5.554 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)cc1 14400621 JVXSFZZMIGXDRD-UHFFFAOYSA-N 484.021 5.692 0 40 JKAB O=C1C[C@@H](c2cccc(OCc3ccc(Cl)cc3)c2)c2sc(Nc3ccccc3)nc2N1 15110062 KNKZJUDYZSBFTR-NRFANRHFSA-N 461.974 6.593 0 40 JKAB O=C(C[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Oc2ccccc2)cc1 15390979 FVAXDEJNAFQLKS-OAQYLSRUSA-N 485.005 5.704 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[P@@](=O)(Nc1ccc(I)cc1)c1ccccc1 15906234 MNWHLNQVAAYCJK-OZLNXOMTSA-N 497.357 6.699 0 40 JKAB COc1ccc(OC)c(S[C@H](CC(=O)c2ccc(Br)cc2)c2ccccc2)c1 16215593 YXQGCECIOHBTOW-JOCHJYFZSA-N 457.389 6.573 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1nc2cc(Cl)c(C)cc2s1 16284262 OOKFFPLHKYFTLQ-UHFFFAOYSA-N 460.795 5.700 0 40 JKAB FC(F)(F)c1c(-c2nnnn2-c2ccc(Cl)cc2)cnn1-c1ccc(Cl)cc1Cl 16429851 CKGYXQNLTBBTPD-UHFFFAOYSA-N 459.646 5.494 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)Nc1ccccc1Oc1ccccc1 16492472 ILKNTVLUCXTDBQ-UHFFFAOYSA-N 498.007 7.473 0 40 JKAB O=C(NC(=S)Nc1ccc2c(c1)oc1ccccc12)c1ccc(-c2cccc(Cl)c2Cl)o1 16525547 LTNJGVADCPMBSF-UHFFFAOYSA-N 481.360 7.280 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC 16737134 NGNIOQMFFDHPJM-RUZDIDTESA-N 470.525 5.434 0 40 JKAB COc1ccc(OCCCCn2c([C@@H]3CC(=O)N(c4cccc(OC)c4)C3)nc3ccccc32)cc1 16902486 XMUWFSVDPBALAN-OAQYLSRUSA-N 485.584 5.433 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3cc(C)ccc3C)CC2=O)cc1 16902809 XHNGNEGHKWHHHW-UKILVPOCSA-N 483.612 5.176 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc(Cl)cc1 17083412 SYYDSBMEEJNWOI-HSZRJFAPSA-N 470.750 5.110 0 40 JKAB CCN(CC)CCC(=O)N1N=C(c2ccccc2)C[C@@H]1C1=N[C@@H](c2ccccc2)N=C1c1ccccc1 19074346 ZRYNZQCKUBKUOJ-JOMNFKBKSA-N 491.639 5.366 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 20110169 KWTMSLNPOXDPRE-VWLOTQADSA-N 483.033 5.342 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccccc3n2)s1 20407534 TTXYALPOCFFQTQ-UHFFFAOYSA-N 481.543 6.253 0 40 JKAB Cc1cccc(-c2noc(CN(C3CCCCC3)S(=O)(=O)c3ccc(C(C)C)cc3)n2)c1 22256911 XXKOPIYFUOFAAM-UHFFFAOYSA-N 453.608 5.692 0 40 JKAB O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1ccc(Cl)cc1Cl 22564913 XEXCSGLVMAGFCB-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2ccc(OCC)c(Br)c2)cc1 22740525 LWTCJMNOCUTZJF-UHFFFAOYSA-N 483.362 5.267 0 40 JKAB O=C(COC(=O)c1csc(NCc2ccccc2)n1)Nc1ccccc1Oc1ccccc1 24198149 TWDIRZGULQTCTG-UHFFFAOYSA-N 459.527 5.343 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2CCOc2c(C)cccc2C)CC1=O 27789078 SIOWMVZKUJWBSU-HXUWFJFHSA-N 490.003 5.915 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CSCC(=O)Nc2ccc3ccccc3c2)cc1 30835790 MTWQFIGSLVVRKA-UHFFFAOYSA-N 450.560 5.107 0 40 JKAB O=C(NCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 30857986 HNIDNTXUFLHBRV-UHFFFAOYSA-N 458.539 5.210 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(C/C=C/c2ccccc2)CC1 32102146 FZFBDTWUBIBSGA-XKDNJIINSA-N 481.596 5.204 0 40 JKAB CCCOc1ccc([C@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2Cc2ccccc2)cc1 32593840 AMLOPSOPELBKIM-MHZLTWQESA-N 451.570 5.930 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc2ccccc2n1CC(=O)Nc1ccc(F)cc1 32957750 YUUKYPDDYDDUCP-AWEZNQCLSA-N 485.346 5.612 0 40 JKAB C=Cc1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)cc1 33058645 FOEHUPZGLFVPAX-UHFFFAOYSA-N 467.594 5.272 0 40 JKAB CCN(CC)C(=O)c1ccc2c(=O)n(-c3cccc(OC)c3)c(SCc3ccccc3C)nc2c1 33078097 HAMFWPQJZHRRFC-UHFFFAOYSA-N 487.625 5.477 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)COc1c(C)cc(Br)cc1Br 34956076 HSWMNRLBQHICRL-GFCCVEGCSA-N 455.190 6.051 0 40 JKAB CC[C@H]1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nc3c(-c4ccc(OC)cc4)c(COC)nn23)C1 35326749 UGNUUQCRZGXBIW-KRWDZBQOSA-N 495.545 6.752 0 40 JKAB CCOC(=O)c1c(O)c(Br)c(O)c(Br)c1/C=C/c1ccc(Cl)s1 35973573 RWAYYSCFDJKLBB-HWKANZROSA-N 482.577 5.685 0 40 JKAB O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O)c1ccccc1 36633820 MTSRLLGLSWCDRC-ISKFKSNPSA-N 473.985 5.762 0 40 JKAB CCOc1ccc(C(=O)Nc2nnc(SCc3c(F)cccc3Cl)s2)cc1OCC 39724017 SKQDOKDHBKVZPI-UHFFFAOYSA-N 467.975 5.673 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 44904852 YUOZBKSKZYCCKT-IBGZPJMESA-N 456.995 5.030 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)n1 46085623 NPOOJTHWMSTDRP-LJQANCHMSA-N 489.428 5.265 0 40 JKAB O=C(/C=C/c1ccccc1)OCC(=O)c1ccc(-n2nncc2-c2cc(Cl)ccc2Cl)cc1 48279959 ARVCEDTULPALHC-AWNIVKPZSA-N 478.335 5.680 0 40 JKAB O=C(COc1ccc(Br)cc1)NCc1ccc(-c2ccc(Br)cc2)o1 57317022 SDIDUSRDWXNSFF-UHFFFAOYSA-N 465.141 5.167 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)cc(C)c1)c1cccc(C)c1 57488185 IMOXADXMXALZLV-UHFFFAOYSA-N 463.628 5.518 0 40 JKAB CCOc1cc(/C=C(\C#N)C(=O)c2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1 59193982 DFUJVNLYGKMSAJ-UDWIEESQSA-N 452.337 6.761 0 40 JKAB O=C(NC1CCCCC1)c1ccc2oc(-c3cc(Cl)cc(Cl)c3Br)nc2c1 59843052 FIVJLTTXXRROKV-UHFFFAOYSA-N 468.178 6.627 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@@H]3O[C@]4(CC[C@@H](C)CN4)[C@@H](C)[C@@H]32)C1 70688078 JOQMJOQWYFDNSH-CGTIEXOASA-N 457.699 5.938 0 40 JKAB biogenic Cc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)cc1Cl 72333443 AIQLEEZGZJMEKN-UHFFFAOYSA-N 464.978 5.419 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N1CCC[C@@]2(CCCN2Cc2ccc(C(F)(F)F)cc2)C1 96214556 ZGFOREFLMWPLRC-HSZRJFAPSA-N 450.932 5.559 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 100145074 JXSVIVRDWWRQRT-MWKHDLDSSA-N 488.709 5.033 0 40 JKAB FC(F)(F)c1nc2n(n1)[C@@H](c1ccc(Cl)c(Cl)c1)C=C(c1ccc(Cl)c(Cl)c1)N2 102264028 OCYFUWNHQWJAFR-OAHLLOKOSA-N 480.104 6.967 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@H](c4cccs4)CC3=Nc3nc4ccccc4n32)cc1OC 102625140 ULDVLRYXWDOBNV-CPJLOUKISA-N 457.555 6.180 0 40 JKAB O=C1[C@H]2[C@@H](c3c(F)cccc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 102768195 DNMZZPBAOQSDOY-PWRODBHTSA-N 490.840 5.549 0 40 JKAB CCOc1ccccc1-c1cc(-c2cc(C(=O)O)ccc2OCC(C)C)nn1CCc1ccccc1 103298817 VIQYBVKVQYFHGA-UHFFFAOYSA-N 484.596 6.592 0 40 JKAB CCCC[C@H](CC)COc1cc(Br)c(OC[C@@H](CC)CCCC)cc1Br 117897916 PKTYUNYXVKNWKX-ROUUACIJSA-N 492.336 8.402 0 40 JKAB Cc1c(CC(=O)NC[C@H]2CC[C@@H](C(=O)O)CC2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 217470945 FILICPQBOYAFHZ-QAQDUYKDSA-N 467.562 5.003 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222587356 PPKHCUGTTAPAAH-MHZLTWQESA-N 460.593 5.089 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 222587864 JIEUXAVLLCCORK-QFIPXVFZSA-N 465.421 5.484 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 222609118 DCXKABKDYQPMGD-NRFANRHFSA-N 468.997 5.183 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(OC)c(C)c1 222912444 AYHMDRCVHYOKOO-RBJSKKJNSA-N 474.626 5.659 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)c2)CC1 222946040 JTMQJZXKMXSBCI-SFHVURJKSA-N 475.054 5.130 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(OC)c(C)c1 223050703 LYQQIWJCRMFZGT-OAQYLSRUSA-N 479.042 5.103 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl 223200018 MDXIDPMNFYVVKY-LSDHHAIUSA-N 483.809 5.116 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(C)cc1 223203608 OVRMJWCTDWRNJZ-MSOLQXFVSA-N 477.468 5.182 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 223360386 DSALOIVOTRRNOY-DEOSSOPVSA-N 485.411 5.148 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223412207 YUMKRLUHBVHTEM-PKTZIBPZSA-N 475.643 5.127 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 223481366 SLQBHIZNUAKJHM-JOCHJYFZSA-N 463.449 5.875 0 40 JKAB O=C(NCc1ccccn1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223496402 CKCJOMJBRYESNI-GDLZYMKVSA-N 481.571 5.240 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223722908 STWDSBQVJAHMES-INIZCTEOSA-N 453.435 5.419 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223865528 FGTKJXZVFITCAG-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223901396 HAIGPNIIJNMXFQ-OAHLLOKOSA-N 451.369 5.151 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(Cl)c1 223922792 FWTLXCVMQMLACC-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(Cl)cc1 223974853 VBRHPVJXXLBCAM-DEOSSOPVSA-N 475.029 5.231 0 40 JKAB COc1ccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224047593 XZPBEWIAKKEUMG-GOSISDBHSA-N 475.054 5.058 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224079297 WQUHHNYXRZJRMH-LJQANCHMSA-N 459.055 5.341 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 224199023 VXWSXAQOMOBAGT-VWLOTQADSA-N 466.984 5.188 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1C 224281821 CSFXESSVFNHWJB-LOSJGSFVSA-N 494.447 7.442 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)c1 224321829 JMMIFSKMRDUUEO-UIOOFZCWSA-N 482.609 5.453 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224337493 HXSRDNZEAMGKDT-GOSISDBHSA-N 465.421 5.179 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1cc(C)cc(C)c1 224536242 JRQFHRVXKBTLNZ-UHFFFAOYSA-N 462.565 5.383 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 224553571 ZFLQXTXRSUJVNG-VWLOTQADSA-N 497.466 6.091 0 40 JKAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)CSCc1ccc(Cl)cc1F 224622106 AIVVCFMZZRGKPU-UHFFFAOYSA-N 484.778 5.183 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)Nc3ccccc3Sc3ccccc3)o2)c1 224904127 FRSKIOSODSNWTM-UHFFFAOYSA-N 478.573 7.421 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 224919875 MMMFZTXUJXBENN-INIZCTEOSA-N 481.851 6.056 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ncc(-c4ccc(F)cc4)o3)ccc2s1 224929112 MJRXMTKIYOFRTO-UHFFFAOYSA-N 472.497 6.401 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1C1CCCC1 225010253 GFHYPVOUONQEOX-YADHBBJMSA-N 457.430 6.094 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 225136593 WAILSPHWXACPAY-DLBZAZTESA-N 467.462 5.808 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 225143377 QWUWKRCIKADBTK-FQEVSTJZSA-N 479.020 5.738 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 225159786 WLAJJTFYBVTFHY-HSZRJFAPSA-N 493.500 6.342 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 225262597 IDOPPHNGMHDKHL-MHZLTWQESA-N 474.670 5.644 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 225285514 LYMCJKGGEVFNQD-IRXDYDNUSA-N 467.462 5.808 0 40 JKAB COC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2=C(C)C)[C@@H]1C(=O)O 225588983 PWOUHRSFYLGPIH-BSFXZMFCSA-N 467.587 5.318 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCSCc3ccco3)c2)cc1 225594665 OHENDPBGSUWJOX-UHFFFAOYSA-N 466.672 6.418 0 40 JKAB Cc1ccccc1OC[C@@H](C)NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225637755 TWTZPJLLSHZXPJ-HXUWFJFHSA-N 460.643 6.277 0 40 JKAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCCSCc3c(Cl)cccc3Cl)ccc21 225707031 WRUKOZWQXSXELU-UHFFFAOYSA-N 491.487 5.162 0 40 JKAB COc1cc(C)c(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c(C)c1 225760851 ZXSDZZMXQYXQRR-UHFFFAOYSA-N 466.603 5.663 0 40 JKAB COC(=O)c1cc(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)ccc1Cl 225861666 AHGHBZOFYAKREB-UHFFFAOYSA-N 451.419 6.012 0 40 JKAB CC1CCN(c2cc(N3CCCCCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)CC1 225968376 ZBXAEDVPGKDHBE-UHFFFAOYSA-N 484.689 5.152 0 40 JKAB CCOC(=O)/C=C/c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 226336439 SKDLKCNPPAVNHV-QPJJXVBHSA-N 460.151 5.920 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C(C)C)cc1F 252479173 BAMAHCKNAWZNBA-UHFFFAOYSA-N 450.539 5.151 0 40 JKAB Cc1nnc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)n1C1CC1 254557700 OWPFIZAXZIDVPR-RKQYGWFRSA-N 495.699 5.960 0 40 JKAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2ccccc2)CC1)N1CCCCC1 257207561 BIHOPVFFLQHWFH-UHFFFAOYSA-N 454.998 5.044 0 40 JKAB O=C(c1ccnc(Cc2ccccc2F)c1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257339734 ZCYXHPNVDYHFSK-JOCHJYFZSA-N 473.523 5.549 0 40 JKAB Cc1ccc(Cl)cc1NCc1ccc(OCC(=O)Nc2cc(Cl)ccc2C)c(Cl)c1 408555792 INDKJMNFNUNHHW-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408558201 QIVCUJHMIKZDNR-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)sc2c1CCC2 408563225 KHMIGOUHIBYUGP-UHFFFAOYSA-N 451.613 6.267 0 40 JKAB O=C(CSCc1ccccc1Br)Nc1ccccc1C(=O)N1CCCCCC1 408564328 VZMXQSGXOGPKBA-UHFFFAOYSA-N 461.425 5.337 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3c(Cl)cccc3Cl)ccc2Cl)c1 408581646 YJJPTNCZSOLPDT-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccccc2Sc2ccccc2)cc1Cl 408601066 DZRKZYLZHGQSFS-INIZCTEOSA-N 491.034 5.195 0 40 JKAB CCc1nc(S/C(=C\c2cc(Cl)ccc2OCc2ccccc2Cl)C(=O)O)n[nH]1 408631393 IIZADHJLDHYJAT-YVLHZVERSA-N 450.347 5.471 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 408636010 KNSVXHXHBLMBAZ-UHFFFAOYSA-N 493.412 5.683 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)O[C@H](C)C(=O)c4ccc(C)cc4)CC3=O)cc2)cc1 408658077 USNSUGUJFPPGOP-IRLDBZIGSA-N 457.526 5.263 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(C)c2)cc1C 408675129 SNWDGAUOUNRDQE-UHFFFAOYSA-N 493.412 5.737 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 408680053 YDLFBJSUNUCFLQ-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc(F)cc2)nc1-c1ccc(Br)cc1 408695840 TVJQXLHXWFJYEF-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)S1 408807997 PNBASWDAUYEHSW-UHFFFAOYSA-N 478.981 5.429 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O 408819279 PSOJESAGUIURLE-NVNXTCNLSA-N 482.739 5.046 0 40 JKAB CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)c(Br)c1 409001527 IXHYUPIFRRADEA-FQEVSTJZSA-N 492.801 5.516 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccccc1F 409051221 ALQNXTNYGFORJQ-QRVIBDJDSA-N 497.975 6.612 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NC1CCCCC1)CCCC2)c1ccc(Cl)cc1Cl 409060164 ZDZZIVCHWKWLIQ-UHFFFAOYSA-N 451.419 6.249 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3ccccc32)cc(Br)c1OCc1ccc(Cl)cc1 409110078 QXDNSXLCPMCFMV-ZDLGFXPLSA-N 470.750 6.183 0 40 JKAB CCOc1cc(CNc2ccccc2C)cc(Br)c1OCc1ccc(Cl)cc1 409119825 RAAZLSHBRSWVLX-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CCCOc3ccccc3Cl)c3ccccc23)C1=O 409124736 CIOMYEUKPCPBLC-KQWNVCNZSA-N 469.006 6.600 0 40 JKAB Cc1sc(NC(=O)Cn2nc(COc3ccc4c(c3)CCCC4)oc2=S)nc1-c1ccccc1 409157685 WIFNMLMAAIJMSB-UHFFFAOYSA-N 492.626 5.734 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)o1 409167399 INOPBYWOWYKMIG-WSDLNYQXSA-N 496.972 5.900 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccccc3)c3ccccc3)cc2)cc1 409179860 OOMRWEQGCZWCLB-SGWCAAJKSA-N 498.604 6.065 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(Br)cc1/C=C1/N=C(c2ccco2)OC1=O 409195952 XDEWVNBXVCHSDV-ASUFAWQPSA-N 498.716 5.659 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc12 409254998 XKANJZDJGBDRHZ-UDWIEESQSA-N 452.919 5.177 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2Cl)cc1C 409408871 DUCRZYFNYHGWQL-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB CCCc1ccc(OCc2nc(CC(C)C)c(-c3ccc(Br)cc3)cc2C(=O)O)cc1 585265091 GAGUJZNWYJALPV-UHFFFAOYSA-N 482.418 6.939 0 40 JKAB COc1cccc(CC(=O)N2CCCCCCCCN(C3CCN(C)CC3)Cc3ccccc32)c1 643559258 SMSQFZPQHVLFAC-UHFFFAOYSA-N 477.693 5.521 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2ccc(F)cc2)Cc2cc(-c3cncnc3)ccc21 643563052 IEEMWPWCJYKGOB-UHFFFAOYSA-N 476.596 5.228 0 40 JKAB COc1ccc(CNC(=O)c2ccc3c(c2)CN(CCC(C)C)CCCCCCCN3C(C)=O)cc1 643573101 KZUDTOQGLBMJMR-UHFFFAOYSA-N 493.692 5.790 0 40 JKAB CCOc1ccc(CC(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@@H]2CC(C)C)cc1 643584314 LZROXWDLGBEZGB-VWLOTQADSA-N 494.676 5.596 0 40 JKAB Cn1cc(-c2cncc(C(=O)Nc3ccc(Oc4nncc5ccccc45)c(Cl)c3)c2)cn1 1615055555 CLWOAVRHLDSULL-UHFFFAOYSA-N 456.893 5.123 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCc3ccc(C)cc3)cc2Cc2cccc(c2)C1 2037949523 QZHLMEQTTDANLF-UHFFFAOYSA-N 470.657 6.291 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2NC(=O)CSCc1ccccc1 2049252055 HXLUCEVTSDTSOS-HBFZNICXSA-N 455.708 5.808 0 40 JKAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C(F)(F)F)c4)c3N2)c1 884062 HEZCFQIDERVAGU-MSOLQXFVSA-N 484.400 5.823 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)Nc3cccc(C)c3)cc2c1 884802 DIXIUNJRXKNHNP-UHFFFAOYSA-N 457.599 5.634 0 40 JKAB CCOc1ccccc1-n1c(COc2cccc3ccccc23)nnc1SCC(=O)N1CCCC1 904947 KYMIPOWOBAZWTB-UHFFFAOYSA-N 488.613 5.113 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 919777 WVABDFKMDBUBCA-FXAWDEMLSA-N 484.482 5.250 0 40 JKAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 992842 CANODICMYZTBPI-UHFFFAOYSA-N 477.365 5.315 0 40 JKAB O=C(Nc1cc2c(cc1C(=O)c1ccccc1Cl)OCCO2)Nc1cccc2ccccc12 1104280 VQZFVHRLACNEFE-UHFFFAOYSA-N 458.901 6.139 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCc4ccc(OC(C)C)cc4)n12)CC(C)(C)OC3 1240759 TVXUNFVBGSEIGL-UHFFFAOYSA-N 454.621 5.578 0 40 JKAB Cc1ccc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)c1 1320782 OYMKODDYKGAQAY-UHFFFAOYSA-N 479.005 5.348 0 40 JKAB O=S(=O)(c1ccc(F)cc1)n1ccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1 1390024 LLHKKDPTQAADSD-UHFFFAOYSA-N 460.889 5.298 0 40 JKAB Cc1ccccc1Cn1cnc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c(C)c(C)cc21 1391865 RREDJCXGRWFIJL-UHFFFAOYSA-N 474.413 6.117 0 40 JKAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c23)C1 1783369 PPKOKAHRBJSWTR-JTQLQIEISA-N 471.957 6.219 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 1787533 GHBGBRYLXSYYBV-GOSISDBHSA-N 479.690 6.495 0 40 JKAB CCOC(=O)c1sc(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)c(C(=O)OCC)c1C 1846313 CZRLUHCTBKQVCW-BQYQJAHWSA-N 486.373 5.377 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 1847521 WSNAZBZACNCMKO-BQYQJAHWSA-N 473.747 6.041 0 40 JKAB CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)Cc1cccc2ccccc12 1895565 LXEQZIPSGXNKAI-UHFFFAOYSA-N 471.622 7.224 0 40 JKAB O=C1OC(c2ccc(I)cc2)=N/C1=C/c1cccc(OCc2ccccc2)c1 2079883 XBOBOWXBVNNOCK-KGENOOAVSA-N 481.289 5.215 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2cccc(Cl)c2)cc1 2227570 IRXRKWTWRLWMNA-UHFFFAOYSA-N 487.387 6.419 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Br)cc2)N2N=CNC2=N3)cc1 2251321 VCRJCXJBDADUEL-RPWUZVMVSA-N 487.357 5.262 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1OC 2291354 STCBAOHECNIGIW-UHFFFAOYSA-N 467.529 5.042 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCc4ccccc4F)n12)CC(C)(C)OC3 2397300 OOXINSZNODIPJU-UHFFFAOYSA-N 474.652 6.124 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2ccc(Cl)cc2)cc1 2447198 AVXIXEILUWLFMS-UHFFFAOYSA-N 482.968 5.856 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)s2)cs1)C(c1ccccc1)c1ccccc1 3215899 ZTFDQRMZYLXXSI-UHFFFAOYSA-N 455.402 6.405 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 3256504 WLBDHFLAOZSMNA-UHFFFAOYSA-N 459.424 5.038 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3sc4cc(Cl)cc(Cl)c4c3Cl)n2)c1 3284289 YJRMJFMKHSWZTH-UHFFFAOYSA-N 499.828 7.255 0 40 JKAB Cc1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3C)cs2)cc1 3292911 RWYBNPYPKMDSGY-UHFFFAOYSA-N 470.627 6.439 0 40 JKAB aggregator CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1 3297434 CWAABAKLTPPFSV-UHFFFAOYSA-N 457.324 5.384 0 40 JKAB O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccccc1Sc1ccc(Cl)cc1 3309243 QSAMAQWOVJWULQ-UHFFFAOYSA-N 467.761 5.989 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCCc1c[nH]c2ccccc12 3332209 XMHZMMKORZDQSC-NTCAYCPXSA-N 450.517 5.532 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NCC(=O)Nc3c(Cl)ccc(C)c3Cl)cc2)cc1 3412312 SPSJNYYHTXGCNZ-UHFFFAOYSA-N 472.372 6.003 0 40 JKAB O=C(Oc1ccccc1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccccc1 3654056 RLYTZVKWBXRBGD-UHFFFAOYSA-N 477.519 5.402 0 40 JKAB C[C@H](CCc1cn(Cc2ccccc2)c2ccccc12)NC(=O)N(c1ccccc1)c1ccccc1 3764166 GAENIUOTDZZRCM-RUZDIDTESA-N 473.620 7.559 0 40 JKAB Cc1ccc([C@@H]2C3=C(N=c4s/c(=C\C=C\c5ccccc5)c(=O)n42)c2ccccc2CC3)cc1 3770328 CNJPZXHKCDJEGL-YEUMAOJFSA-N 460.602 5.292 0 40 JKAB CCOc1cc(C(=O)NC(=S)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(OCC)c1OCC 8443401 OPEHFVMQMBQWOA-KRGUIMPISA-N 474.667 5.092 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@@H](C)c3nnc(-c4cccc(Cl)c4)o3)n2C)cc1 8705333 NWTZDQQBJDCXKZ-HNNXBMFYSA-N 469.014 5.885 0 40 JKAB Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3F)s2)cc1C 8738867 DEYCDJUFIDGFHS-UHFFFAOYSA-N 464.591 6.897 0 40 JKAB Cc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21 8755093 RKVSZZLPBYMYEJ-HXUWFJFHSA-N 459.977 5.988 0 40 JKAB COc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CCO)cc1Br 8854034 YJSLWFZJPREEFP-MOHJPFBDSA-N 473.314 5.231 0 40 JKAB CC[C@H](C)c1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 8871322 KWANIEVXMTWZCY-RBBKRZOGSA-N 488.031 6.803 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Br)ccc3o2)cc1 8903063 YKZNEUJQUZSPDR-UHFFFAOYSA-N 494.414 6.508 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8918400 WABXNSKTUZDYBO-XBBWARJSSA-N 486.616 5.354 0 40 JKAB biogenic CCOC(=O)c1ccoc1CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1 8952968 IZKMQLNMNLEBQJ-UHFFFAOYSA-N 472.469 5.049 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 9011261 NBUDGYFSEAYGGM-UHFFFAOYSA-N 488.540 5.118 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 9027342 CIYBOGZQVVEMJT-UHFFFAOYSA-N 470.642 6.525 0 40 JKAB CC(C)N(C(=O)Cn1c(CSc2ccc(Cl)cc2)nc2ccccc21)c1ccccc1 9130108 SGFMHTJYWRGJEH-UHFFFAOYSA-N 450.007 6.424 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC 9210636 PFCPIIQAKGXYAU-XMMPIXPASA-N 487.519 5.643 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)c(Cl)c4)=NN32)c(C(=O)O)c1OC 9216615 SNIMEQHMORWIBL-CYFREDJKSA-N 499.350 5.951 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cc(OCC)cc(OCC)c4)cc3n2)cc1 9226562 ZEVULLQFWQYOAF-UHFFFAOYSA-N 493.007 6.466 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)cc1C 9238327 DRESZPRJNMLXQV-FCHUYYIVSA-N 459.550 5.099 0 40 JKAB Cc1cc(C)c(C(=O)Nc2ccccc2)c(SCC(=O)Nc2ccc(Br)cc2)n1 9250005 WJOSLCNIMKUIGN-UHFFFAOYSA-N 470.392 5.444 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4F)c(Cl)c3)NC2=S)cc1 9295852 GHMVECJLOOIGCE-HMAPJEAMSA-N 482.964 5.719 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1 9309540 SVTFXIXJHJAGSC-LJQANCHMSA-N 472.614 6.187 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2Cl)cc(OC)c1OC 9344898 WUZYCXOBBPUKKG-HSZRJFAPSA-N 491.927 5.218 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCc2ccccc2)c1 9355588 IZKSGVAFJOEGJX-PMERELPUSA-N 458.561 6.631 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(ccc5ccccc54)s3)cc2)C1 9367915 XNQZNTNDQURAAB-IAGOWNOFSA-N 479.627 5.368 0 40 JKAB COc1ccc(OC)c([C@H]2c3cccn3CCN2C(=S)Nc2ccc(Br)cc2)c1 9391159 MILPTXGFIPVQIU-NRFANRHFSA-N 472.408 5.070 0 40 JKAB COc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)c(OC)cc1Cl 9410716 KAPJVPVWKDEAGO-YVEFUNNKSA-N 470.835 5.059 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9435687 WDFYNBOIKHBTLO-UHFFFAOYSA-N 484.637 5.771 0 40 JKAB Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2ccc(F)c(Cl)c2)nn1 9578118 OAHZIWPWKAWKRT-UHFFFAOYSA-N 477.011 6.160 0 40 JKAB CCOc1cc(Br)c(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1OCC 9647048 XCCVVZQULFMLLR-UHFFFAOYSA-N 479.352 5.318 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)cc1 9752504 DBOHLZSVDGDJSN-UHFFFAOYSA-N 463.559 5.387 0 40 JKAB Cc1sc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)nc1-c1ccc(-c2ccccc2)cc1 9762277 PUKHOIQVXFNMRG-UHFFFAOYSA-N 472.953 6.798 0 40 JKAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(Sc4ncnc5c4oc4ccccc45)nnc23)cc1 9958416 DBCJQMDDRGWDDN-UHFFFAOYSA-N 490.548 5.242 0 40 JKAB O=C(C[C@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1ccc(C2CCCCC2)cc1 9972536 PHEKTIMZYIKZCR-GUMLZEOTSA-N 465.593 6.255 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2N1S(=O)(=O)c1ccccc1 10325625 DTNMYAJBIHMDGI-AWEZNQCLSA-N 494.922 5.751 0 40 JKAB COc1cc(-c2nnc(SC[C@H](O)c3ccccc3)n2C2CCCCC2)cc(OC)c1OC 11426456 QUYOLBZJUVCMPS-FQEVSTJZSA-N 469.607 5.302 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCc2cccc3ccccc23)o1 11904002 JZSJCFMIFPHALZ-QFIPXVFZSA-N 461.587 6.324 0 40 JKAB Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)c4ccco4)[C@@H](c4ccco4)C3)c(-c3ccccc3)c2c1 12080532 MJDVUAMBCGMJRV-JOCHJYFZSA-N 463.493 5.681 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1ccccc1OCc1csc(C)n1 12484878 DGEZEXSVQQSJPG-JXMROGBWSA-N 492.519 5.726 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)OC3CCCCC3)n2Cc2ccccc2)cc1Cl 12492759 OWZIIHAOQLGDNL-UHFFFAOYSA-N 485.053 5.868 0 40 JKAB CSc1cccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)c1 12526223 NIENQGDTYBWVIP-UHFFFAOYSA-N 481.426 5.697 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)Nc1ccccc1Oc1ccccc1 12530448 SNZSHXPPMVAYHB-UHFFFAOYSA-N 492.506 6.629 0 40 JKAB COc1cc2c(cc1OC)CN(Cn1c(COc3ccc(Cl)cc3)nc3ccccc31)CC2 12565718 KTQMJIRHFLULMG-UHFFFAOYSA-N 463.965 5.302 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(-c2ccccc2)cc1 12682082 GUYDSXZUAYRECW-INIZCTEOSA-N 459.527 5.102 0 40 JKAB Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc4c(=O)c(-c5ccccc5)coc4c3)c2c1C 12779729 HJMUBNLMXPDHLJ-UHFFFAOYSA-N 499.592 5.706 0 40 JKAB CCc1cccc(C)c1Nc1nnc(S[C@H](C)C(=O)Nc2cc(OC)ccc2OC)s1 12792417 CFTICDVMAPXSLM-CQSZACIVSA-N 458.609 5.289 0 40 JKAB COc1cc(CN(C)C(=O)c2cccc(NC(=O)c3cccs3)c2)ccc1OCc1ccccc1 12925387 BMZPPJGHWRNCPJ-UHFFFAOYSA-N 486.593 5.860 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ncnc2sc(-c3ccccc3)cc12 13117856 FYUOTLWWCBLSRG-UHFFFAOYSA-N 490.404 5.320 0 40 JKAB COc1cc(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc(Cl)c1OC(C)C 13133647 BSXZMPLDSKJHBM-UHFFFAOYSA-N 481.976 5.522 0 40 JKAB Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 13138369 YQYLIOLYBHUMFF-RUZDIDTESA-N 483.637 6.569 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3F)ccc2C)c1 13648540 QYZKNWRDKCPNHT-UHFFFAOYSA-N 486.634 5.215 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13679131 BCIKYGPPVBGWHA-OAHLLOKOSA-N 475.825 5.136 0 40 JKAB COc1ccccc1[C@@H]1Oc2ccc(C)cc2C2=C1[C@H](c1ccc(C)cc1)n1nc(SC)nc1N2 13811300 IRRHRHJRYHZDEU-UIOOFZCWSA-N 482.609 6.185 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 14154256 ZAWUOBFFFRAWCB-UHFFFAOYSA-N 450.604 5.790 0 40 JKAB O=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)c1ccccc1F 14190382 TUMIXVOAHCLXLK-UHFFFAOYSA-N 459.590 6.641 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)N(C)CC(=O)Nc3ccccc3Cl)[C@@H]2c2cccs2)cc1 14198205 ORJLOHHHHIIYRU-KBMIEXCESA-N 496.032 5.291 0 40 JKAB CN(Cc1c(F)cccc1Cl)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1Cl 14202208 ZYNCHSQXACTSDK-QFIPXVFZSA-N 493.793 5.786 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cccn1)C1C[C@@H]2CC[C@H](C1)C21SCCS1 14239385 OKTMQMPHQLYNTO-GOOCMWNKSA-N 453.555 5.442 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(C)c(C)c2)ccc1NC(=O)c1ccccc1Cl 14271195 DDWOTYRVKWJSAL-UHFFFAOYSA-N 467.978 5.345 0 40 JKAB COc1ccccc1C(=O)NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14275317 QETZOHNYZKBARC-UHFFFAOYSA-N 488.421 6.406 0 40 JKAB O=C(CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(Cl)cc1 15304051 JKRLTWMYBUFNRV-UHFFFAOYSA-N 469.397 6.161 0 40 JKAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N(C3CCCCC3)C3CCCCC3)C2=O)cc1 15623895 CAVUNVZWNNSHKW-NDEPHWFRSA-N 467.654 5.245 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 16038625 LVLYEPAAFQPDFO-GURVGDRESA-N 476.576 5.275 0 40 JKAB Cc1cccc(NC(=O)NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c1C 16252280 LDZYXCVEXFFOGE-UHFFFAOYSA-N 477.615 5.112 0 40 JKAB C[C@@]12CC3CC(NCc4cc(Cl)ccc4OCc4ccc(Cl)cc4Cl)(C1)C[C@](C)(C3)C2 16605887 VTSRNOKVFNOVIH-AFKVYGCLSA-N 478.891 8.064 0 40 JKAB CCc1ccc(-c2cc3c(SCC(=O)Nc4ccc(C)cc4Br)nccn3n2)cc1 16841650 AXKSKYCXAQGGCC-UHFFFAOYSA-N 481.419 5.760 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)n2)cc1C 17053284 MOYJWXGEARLYQM-CALCHBBNSA-N 483.659 5.346 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)NCCc1ccccc1 17178922 PICXJUMWSTVDHP-UHFFFAOYSA-N 471.561 5.006 0 40 JKAB CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 20168156 BALQHTAUOZEFSF-GJJHYRHESA-N 469.603 5.575 0 40 JKAB COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3cccc(C)c3)cc2s1 20895194 JUVQUAQSRFJKSL-UHFFFAOYSA-N 464.612 6.345 0 40 JKAB O=C(/C=C/c1ccccc1OC(F)F)N(Cc1ccccc1)c1nnc(SC(F)F)s1 21317400 WTHSAZVZLWKNFW-ZHACJKMWSA-N 469.485 5.701 0 40 JKAB Cc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n(C[C@@H]2CCCO2)c1C 21567902 AVIYZSLZCOCMOV-SFHVURJKSA-N 451.617 5.601 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)[C@@H]3CCCN(c4ccc(C)cc4)C3)C3CCCCC3)n2)cc1 22256202 RGYHTOTVQIXHIW-HSZRJFAPSA-N 488.632 5.632 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3ccccc23)cc1C 22268301 FRNWATSKXFZDCU-SANMLTNESA-N 488.609 5.075 0 40 JKAB Cc1cc(Br)c(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)cc1C 22573039 KDIXQLAYCGYCJV-UHFFFAOYSA-N 464.157 5.234 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)cc(-c2nc3ccccc3s2)c1O 22746172 MHEXXGDAINBMQD-UHFFFAOYSA-N 488.421 6.411 0 40 JKAB Cc1nc(NC(=O)c2cc3ccccc3cc2NC(=O)C2CC2)sc1-c1nccn1C(F)F 22753500 USYMHXNGHNABQJ-UHFFFAOYSA-N 467.501 5.464 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccccc4I)cc3)nc2c1 22755882 HUTUUDJEGRSVBP-OAHLLOKOSA-N 496.348 6.865 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cccc5c(Br)cccc45)cc3)nc2c1 22820253 OJGKEEXZWFXYID-QGZVFWFLSA-N 499.408 8.176 0 40 JKAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 24012985 AACIKYGPLGPCMY-UHFFFAOYSA-N 493.654 6.026 0 40 JKAB COc1ccc(CN(Cc2cc(=O)n3cc(Cl)ccc3n2)[C@H](C)Cc2cccs2)cc1 24762459 DBSXQKRREACMNX-QGZVFWFLSA-N 453.995 5.051 0 40 JKAB COc1ccccc1NC(=O)c1ccc(N[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1 24924005 QXKQIRJDIVYNCL-FQEVSTJZSA-N 465.553 6.054 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cc(-c5ccc6c(c5)C[C@@H](C)O6)on4)cc3)sc2c1 28286785 WNXFIIJBZNSWTA-MRXNPFEDSA-N 467.550 6.502 0 40 JKAB Cc1cc2oc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)c(C)c2cc1Cl 28291629 QGSMNEPWJZMQFU-QHCPKHFHSA-N 469.025 5.804 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4=O)cc3)ccc2Cl)c1C 30859727 UAPFGSATZUCPFV-UHFFFAOYSA-N 498.004 5.137 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 30860049 ROJHXAQASPZUHQ-GOSISDBHSA-N 487.021 5.647 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1)c1ccc(C)cc1 30868882 YMXAPHHJNPDCMM-DEOSSOPVSA-N 450.604 5.602 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 32678719 MIFZBPJHGOUYMJ-UHFFFAOYSA-N 495.004 5.310 0 40 JKAB CCN(C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(F)c3)c12)c1ccccc1 32975152 BDXBGTIAKHQYQF-UHFFFAOYSA-N 489.597 5.904 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2s1)Nc1ccccc1F 33018355 CJELRXFOWIVDRH-UHFFFAOYSA-N 486.981 6.464 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(Br)c1O[C@@H](C)CC 33385178 ZECJWIJBYWLHCJ-WFSQQTBHSA-N 491.338 5.120 0 40 JKAB O=C(Nc1sc(NC(=O)c2cc(-c3ccccc3)on2)nc1-c1ccccc1)c1ccccc1 35671708 GXJWZHYFRSSTQX-UHFFFAOYSA-N 466.522 5.970 0 40 JKAB Cc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(F)c3)n2)cc1C 38651890 OACHNXLSFNBBOD-UHFFFAOYSA-N 457.552 5.355 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 38834408 GXYOFKXPNDJCMT-SFHVURJKSA-N 455.385 6.636 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3cc(F)ccc3C)nccn2n1 46005364 RBIPHDLPJJBVDK-UHFFFAOYSA-N 464.566 5.754 0 40 JKAB O=C(c1ccc2oc(-c3cc(Cl)c(Br)c(Cl)c3)nc2c1)N1CCCCC1 59843013 WEEODYBJKPXPDB-UHFFFAOYSA-N 454.151 6.190 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1OC 67689817 IWYGWFHSGKYECL-UHFFFAOYSA-N 479.627 5.117 0 40 JKAB Cc1ccc([C@H](C)N(CC(=O)N[C@H](C)c2ccc(C)c(C)c2)C(=O)Cn2cnc(C)c2C)cc1C 69419763 AVUZBHBLQVLPPN-NOZRDPDXSA-N 474.649 5.201 0 40 JKAB C[C@H](CCC(=O)Nc1cccnc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 70666159 MSLLTPAWMJEVBY-KJDQENKNSA-N 468.682 5.427 0 40 JKAB biogenic CCOc1ccc(NC(=O)c2cn[nH]c2N2C(=O)C(O)=C(c3ccccc3)[C@@H]2c2ccc(C)cc2)cc1 72332382 OTBPBNVEORHXOU-VWLOTQADSA-N 494.551 5.426 0 40 JKAB CCS[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 77292292 JDBLGLZAAWCNMD-SDPIAUFMSA-N 492.637 5.749 0 40 JKAB in-vitro COc1cc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCC/C=C/4)ccc1O 79190633 YYYNXPWXUTUFAG-ATAQSZIMSA-N 494.540 5.029 0 40 JKAB Cc1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccco3)=NN2C(=O)CN2CCCCC2)c1 89677975 GAZRKTJPWXQEDN-MHZLTWQESA-N 493.611 5.604 0 40 JKAB O=C(c1cccs1)N1N=C(c2cccc(Br)c2)C[C@H]1c1nc2ccccc2[nH]1 89866471 VCCXIMPETMEQHE-SFHVURJKSA-N 451.349 5.378 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc1 102518624 UZMPWHOTYMZCRJ-GQHLQYEBSA-N 477.560 5.543 0 40 JKAB O=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(F)c1 103024145 BLTJNFJXLBTNNP-PWRODBHTSA-N 491.733 5.837 0 40 JKAB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 105368935 XFIWQQAILDPLJC-UXSNYSLHSA-N 475.629 5.702 0 40 JKAB biogenic Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1 108231404 ORPVNOMAISQPOF-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB COc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OCc1c(F)cccc1Cl 110224471 DCZDZPGBUDDVJK-XKZIYDEJSA-N 469.921 6.308 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(OC(C)=O)[C@@H](C)OC(C)=O)C1 118913963 NNYJGPIGVZVGNC-KYVBVYANSA-N 462.627 5.214 0 40 JKAB biogenic,in-vitro C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2NC(=O)CSCc1ccccc1 118926318 HXLUCEVTSDTSOS-ASGJTQNMSA-N 455.708 5.808 0 40 JKAB O=C1S/C(=C/c2ccc(F)c(Br)c2)C(=O)N1Cc1ccc(Cl)cc1Cl 214418784 ULDRGQKHJGUGLT-GIDUJCDVSA-N 461.139 6.132 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 222507049 HNSYAIJVIRQPIW-HXUWFJFHSA-N 453.435 5.418 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 222656966 QSLUEJWSAGEYPR-HXUWFJFHSA-N 453.435 5.418 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 222714022 RHVHLYKAOOQWBC-MHZLTWQESA-N 492.660 5.471 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(C)cc4Br)o3)N21 222714582 XEAGIPWMOVEFQB-KBJGYGKASA-N 468.420 6.392 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc2c(c1)CCCC2 222906412 JHSAWIICAJDDTA-OLILMLBXSA-N 470.638 5.831 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)cc2)S(C)(=O)=O)c1 222990813 MCKLHJXKFHSTPI-QFIPXVFZSA-N 490.669 5.639 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)N[C@@H](c1ccccc1)c1ccccc1C 222997061 HFYNWZLGMGMUNV-ULURBUQBSA-N 466.606 6.042 0 40 JKAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223086595 RIEYDCNSFUVJNC-DHIUTWEWSA-N 463.043 5.031 0 40 JKAB Cc1cccc([C@H](NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c2ccccc2)c1 223228444 CTYPEMROHDHJLM-AREMUKBSSA-N 485.049 5.409 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1 223273051 IRSZCRDWXLSEPZ-VWLOTQADSA-N 481.061 5.598 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 223308333 LHBDTIPEUUQQJK-AJTFRIOCSA-N 492.660 5.614 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223317061 SRHONHJTZWHGNZ-AREMUKBSSA-N 463.021 5.276 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccc(OC)cc2)cc1 223433402 AJESMBZAIFANRI-SVBPBHIXSA-N 484.625 5.452 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 223434776 WKSBFGHGPMKUQG-UIOOFZCWSA-N 489.044 6.015 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 223483579 SIFLFRXENZSINU-VAVYLYDRSA-N 470.657 5.709 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 223542314 DAGGOKSAISQJDX-RLWLMLJZSA-N 463.021 5.437 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C(=O)NCc2ccncc2)c2ccccc2)cc1 223565212 ZQFHCRHLAVYCNX-PMERELPUSA-N 493.607 5.109 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 223639360 KONCBAVWLARVJB-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223752635 APRXFIRIXBGDSK-BTYSJIOQSA-N 488.647 5.876 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 223879041 MQANQZQIJSUXAG-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1 223883806 HOXRIVKMKXTWNV-MOPGFXCFSA-N 459.438 5.149 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 223939252 DCTXFPMDCYRPNP-AWEZNQCLSA-N 485.814 5.805 0 40 JKAB COCc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 223964256 CBEGRPDDABLWHW-UHFFFAOYSA-N 458.967 5.156 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3Cl)ccc2Cl)c(C)c1 223965048 OSOSSOCJUQBRNQ-UHFFFAOYSA-N 493.412 5.220 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC[C@@H](C)c3ccccc3)ccc2Cl)c1 223967743 DLUWAOHHQVOLFA-GOSISDBHSA-N 456.995 5.291 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223970954 WPXBWTPXYYKKOU-SXOMAYOGSA-N 487.673 6.141 0 40 JKAB COC(=O)c1cc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)ccc1Cl 224004559 GENYSJXYXBVJBN-UHFFFAOYSA-N 485.989 5.456 0 40 JKAB COc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224068628 XEFBLQNCCAAGNL-QHCPKHFHSA-N 484.640 5.693 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NCC(C)C 224140097 MHJBSIMUTUTNJD-SFHVURJKSA-N 481.489 5.725 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 224197651 HDTTXHSACVWLCB-RUZDIDTESA-N 466.984 5.188 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 224353196 HUTYPICTCQLLHF-NSOVKSMOSA-N 466.654 6.537 0 40 JKAB CCCC[C@H](CC)CNC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(CC)S1(=O)=O 224576010 KIFCMTPOBGNZRQ-SFHVURJKSA-N 475.054 5.602 0 40 JKAB CC(C)(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1 224632999 JSQWHZZQWIIZBZ-CLJLJLNGSA-N 468.626 6.608 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1COc1ccc2ccccc2c1 224642272 SYXXDCCXZAMGLH-UHFFFAOYSA-N 465.471 7.089 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cc(C)n(C(C)C)c3C)cc2)cc1 224701500 ZOGVSBJHYXSJSV-FQLXRVMXSA-N 496.680 7.359 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccc1Cl 224773689 PBHSEOSAWQXGPN-UHFFFAOYSA-N 482.911 5.398 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224809468 SIPARIVPZUXISL-AREMUKBSSA-N 463.021 5.356 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)c1 224850065 SLVXBKGKTCUPNA-DNQXCXABSA-N 492.004 5.115 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4ccc(F)cc4)CC3)o2)cc1 224921679 BJHMTJWFVLSIAT-UHFFFAOYSA-N 471.532 5.509 0 40 JKAB COc1cccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224947714 GRWBIKHXFLJVGV-OAQYLSRUSA-N 480.649 5.238 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 225016935 GKGBVSSTVCDHRF-ROUUACIJSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225121433 LWMAKMMUIQXEBO-DNQXCXABSA-N 456.630 5.849 0 40 JKAB COc1cccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225136738 UQDWURDACATRGB-AREMUKBSSA-N 497.010 5.195 0 40 JKAB S=C(NCCSCc1ccccc1Cl)Nc1ccc(CSc2ccccc2)cc1 225296262 QBWCGPUWWRNYTL-UHFFFAOYSA-N 459.105 6.852 0 40 JKAB FC(F)(F)c1cc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)ccc1Cl 225345050 XHYLMIQVPVGVSS-UHFFFAOYSA-N 473.800 6.885 0 40 JKAB Fc1cc(Br)ccc1NC(=S)NCCSCc1c(F)cccc1Cl 225368713 UQXLVICYTZWNEG-UHFFFAOYSA-N 451.789 5.601 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 225372162 OANYKFNCQRYLRZ-PKTZIBPZSA-N 472.629 5.549 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1OCC 225431381 XLWUVOUTHTYLEQ-IBZADVPGSA-N 478.614 5.502 0 40 JKAB C[C@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)C1 225523696 SGJOGBCVJZUUCQ-NRFANRHFSA-N 455.042 6.291 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(Cl)cc3)no2)n1Cc1ccc(F)cc1 225530276 QCMALWLEVMBUBF-UHFFFAOYSA-N 478.936 5.580 0 40 JKAB C[C@@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCCCC3)cc2)C1 225548117 ZBTIOVLQFYFLRQ-FGZHOGPDSA-N 452.614 6.023 0 40 JKAB COC(=O)c1c(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)sc2c1CCCC2 225580169 JBQLTFOGIVONQH-UHFFFAOYSA-N 464.990 5.057 0 40 JKAB Cc1nonc1COc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1cnc3ccccc3c1)C2 257200742 AERWBKFTZWHOKR-GOTSBHOMSA-N 468.557 5.131 0 40 JKAB Cc1nccn1Cc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1cccc3ccncc13)C2 257249682 JJIGEUYHUPFMRQ-UIOOFZCWSA-N 450.586 5.414 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2CCC[C@H]2c2n[nH]cc2-c2cccc(Cl)c2)cn1 257252017 JTFPMCHWJGNGRV-QFIPXVFZSA-N 459.937 5.598 0 40 JKAB CCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(CCc2ccccc2)n1 257342723 ZPWRUTJFEJHNPY-UHFFFAOYSA-N 460.961 6.600 0 40 JKAB CC[C@H](NC(=O)[C@H](CC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260912459 BAPMFSDLOXHFPU-VXKWHMMOSA-N 497.488 5.684 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccn3C)cc2Cl)C1 260917914 JWKGSRHJZZLOFR-SXYAGZLHSA-N 480.081 5.733 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)c1 408543981 GKXZKRYKHSKFMD-UHFFFAOYSA-N 478.998 5.460 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1cc(Br)ccc1OCc1ccccc1 408586105 LECBBMORRPILPW-UHFFFAOYSA-N 451.147 6.587 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc2ccccc2c1 408596242 QOSOJTDQEWFVDY-UHFFFAOYSA-N 468.582 5.914 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)sc2n1 408625712 XWLZLBMNCDBZLX-UHFFFAOYSA-N 488.682 6.246 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C(=O)c3ccccc3)C(=O)[C@H]2C1 408646325 ISPNLVAZKNAVID-LTDCPUDJSA-N 487.383 5.043 0 40 JKAB COc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cccc(C)c3)cc2)c1 408670282 ZEVZMMBUQSVBRD-UHFFFAOYSA-N 476.529 5.087 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5cccc(C)c5)cc4)c3)C(=O)[C@H]2C1 408682175 KDUFUNMLUUCZCA-UIOOFZCWSA-N 466.537 5.885 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccccc3)n2)cc1 408694729 MEJXVZSXWLVBGV-UHFFFAOYSA-N 463.335 5.348 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1C 408695416 QLMQNQFHRHLENV-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12 408719354 CKBUJGIFIQNDCC-QYRZKEDASA-N 496.006 6.364 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCc2c(C)cc(C)cc2C)=N[C@@H]1c1ccccc1 408990131 MSLXBJLYAJQVFC-AREMUKBSSA-N 470.638 6.520 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccc(OCc3ccccc3Cl)cc1)N2 408992690 AYGRIVQDFBTXLE-YTNBGDRUSA-N 459.973 6.914 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409071210 FZWWBAUOGMQQET-YDZHTSKRSA-N 494.950 5.858 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O 409075966 ZOIYCLADMXDJDG-FYJGNVAPSA-N 468.372 6.238 0 40 JKAB O=C1/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)NC(=S)N1C1CCCCC1 409087179 GSCLBXCOJZTZHQ-NDENLUEZSA-N 495.859 6.616 0 40 JKAB CCOc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCc1ccc(C)cc1 409116002 LCMDZWAIEHVXKS-UHFFFAOYSA-N 454.408 6.964 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409120240 VCRZNRFJJSPBAX-LNLJWIGCSA-N 463.408 7.542 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O)c1ccccc1 409222411 CRDGKPJKIVRHDM-OEAKJJBVSA-N 463.942 5.838 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1 409232408 HGYIFTOIGXIVNK-KRWDZBQOSA-N 487.419 5.060 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1F)C(c1ccccc1)c1ccccc1 409337669 XLWBDJNVAXBJDF-NDEPHWFRSA-N 491.566 5.805 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccc(Cl)cc4)ccc3O2)cc1 585267754 XHNCKRHJTHDGIX-LJAQVGFWSA-N 492.015 6.127 0 40 JKAB OC1(COc2ccc(Cl)c(Cl)c2)CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)CC1 585288050 UZTWHXLYDWCVAU-RZJSWYKGSA-N 464.433 5.288 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC[C@@H](Cc4cnc5ccccc5c4)C3)c2C)cc1 585294285 VVAVWWFAIUFQOU-QFIPXVFZSA-N 450.582 6.314 0 40 JKAB Cc1ccc(CN2CCOCCOc3ccc(-c4cncnc4)cc3Cc3cccc(c3)C2)cc1 643555859 GHJLTDLRUSCIQB-UHFFFAOYSA-N 465.597 5.454 0 40 JKAB CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1 643570952 ZWWWKJZJPYDIPY-UHFFFAOYSA-N 452.614 5.452 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc21 643573784 WTPMBSLPPKIHDF-UHFFFAOYSA-N 498.111 6.088 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(C(=O)c2cccc(C(F)(F)F)c2)Cc2ccccc21 643589195 QECBTUHLLFVFND-UHFFFAOYSA-N 460.540 6.301 0 40 JKAB CC(C)Oc1ccccc1CN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccccc1F)O2 2037872586 OPSVWBKKSWVHRX-LJAQVGFWSA-N 491.559 5.276 0 40 JKAB O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCN(c2ccccc2)CC1 820451 KYRBNQQPHRGLIA-UHFFFAOYSA-N 459.553 5.026 0 40 JKAB O=S(=O)(c1ccc2cccc3c2c1CC3)N1CCS[C@@H]1c1ccc(Br)cc1 855106 YQIXMNDPGYVHOW-OAQYLSRUSA-N 460.418 5.137 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1cccc(Cl)c1Cl 863312 RXZFZLWDLOCTFX-UHFFFAOYSA-N 459.152 5.537 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)Nc2cccc(C)c2C)c1C 871240 YTQYYTFKDMJIEC-UHFFFAOYSA-N 466.559 5.038 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3cccc(Cl)c3)cc2c1 875392 RQODMBFWGQOVGF-UHFFFAOYSA-N 451.979 5.791 0 40 JKAB COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N(C)c3nc(-c4ccccc4)cs3)n12 877301 DLPNYXAJRXKNEW-UHFFFAOYSA-N 475.599 5.078 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cccc(C)c3[nH]c2=O)c(C)c1 885083 AXAAISKNQRYNMQ-UHFFFAOYSA-N 485.609 5.581 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1 1223760 WEEXHWMZGXACAH-UHFFFAOYSA-N 458.587 5.301 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=O)NCc3ccccc3)cc2c1 1327212 HLCZURLGEQRKGN-UHFFFAOYSA-N 455.558 5.011 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cccs2)c2ccc3c(c2)OCO3)cc1 1333516 GTKIGJFZHHYAEU-RUZDIDTESA-N 476.598 5.622 0 40 JKAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 1375175 VFMNDLNMKPQCOR-RUZDIDTESA-N 474.609 5.059 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nc(C(C)C)nc3sc4c(c23)CC[C@@H](C)C4)c1 1375672 LIJIMZLQQIMUHI-CQSZACIVSA-N 456.633 5.932 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCCC4)cc1 1378864 DWXOSNZTVGEOSP-UHFFFAOYSA-N 468.648 5.773 0 40 JKAB Cc1cccc2c1N(C(=O)c1ccc(Br)cc1)C(C)(C)c1ssc(=S)c1-2 1826349 VUNSLOPCRLOIIO-UHFFFAOYSA-N 462.459 7.173 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1 1838467 HTRUFYORHUGZRG-UHFFFAOYSA-N 451.514 5.221 0 40 JKAB CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2)sc(C)c1-c1ccccc1 1903897 IONNZBSNHNBHSK-UHFFFAOYSA-N 457.979 6.351 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)sc2c1CC[C@@H](C)C2 1925083 FWXVFBSFQANZFD-LJQANCHMSA-N 491.653 6.393 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(-c2nc3ccccc3s2)cc1 2050879 GGHUJANEYOVGCX-SDNWHVSQSA-N 491.399 8.182 0 40 JKAB O=C(OCc1ccccc1)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1 2077939 VSYDPTCKKYAYBO-UHFFFAOYSA-N 458.517 6.127 0 40 JKAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)c12 2149865 CXJRHHIKSUTNEB-QHCPKHFHSA-N 451.519 5.225 0 40 JKAB biogenic CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC(c3ccccc3)=C[C@@H](c3ccccc3)N12 2181136 LAUAATOMNNNLPO-QHCPKHFHSA-N 456.933 5.491 0 40 JKAB CSc1nc2n(n1)[C@H](c1cccs1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccccc1 2255875 SJFKILHMGXXOPB-NHCUHLMSSA-N 465.003 6.275 0 40 JKAB CCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(Cl)c5Cl)o4)c(=O)n3n2)cc1 2260491 RVYUHPUJDDSLEU-MOSHPQCFSA-N 498.391 5.721 0 40 JKAB COc1cccc(C(=O)N(c2ccccc2)[C@H]2C[C@@H](C)N(C(=O)c3ccc(C)cc3)c3ccccc32)c1 2269626 GQKJXHLYLMBFKF-DJUQAAIZSA-N 490.603 6.831 0 40 JKAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 2352393 USHSYGMYTHHDDX-NRFANRHFSA-N 453.491 5.040 0 40 JKAB CCCCc1nc2sc3c(SCC(=O)NCc4ccccc4)ncnc3c2c2c1CCC2 2359487 DOGBFRQJNMXCOE-UHFFFAOYSA-N 462.644 5.479 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2c(C)cc(C)cc2C)cc1 2401341 SGFLEOHYWWDUIV-UHFFFAOYSA-N 456.586 6.247 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Br)cc1)N(c1nc(C)cs1)C3=O 2409965 ZTMJDUORZPSMGI-SFHVURJKSA-N 467.344 5.379 0 40 JKAB CC(C)Sc1nc(SCc2c(Cl)cccc2Cl)c2c3c(sc2n1)COC(C)(C)C3 2420731 VVQJVXINWSKBGI-UHFFFAOYSA-N 485.527 7.642 0 40 JKAB CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 2565779 XLPAINGDLCDYQV-AJSOKQIDSA-N 454.695 7.752 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc(Br)c1 2738808 HDGYSXQSSLHGGD-UHFFFAOYSA-N 481.375 5.133 0 40 JKAB O=P(Oc1ccccc1)(Oc1ccccc1)O[C@H](c1ccccc1)C(F)(F)C(F)(F)F 3203023 HQSXDXRUHQFBAG-LJQANCHMSA-N 458.319 7.208 0 40 JKAB COc1ccc(Cl)cc1NC(=O)/C(=C/c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 3207854 HZQCFYRRCBOXGP-KOEQRZSOSA-N 457.932 7.334 0 40 JKAB O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)N1Cc1ccccc1 3215398 DBYNKHJNYGHMPU-HHHXNRCGSA-N 451.551 6.060 0 40 JKAB aggregator CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3c(C)cc(C)cc3C)cc12 3311670 URCDIIDPFRBJKD-UHFFFAOYSA-N 489.593 6.213 0 40 JKAB CC[C@@H](C)N(C(=O)c1ccccc1CCc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 3398989 OMDIKLFVNOAXNX-HXUWFJFHSA-N 475.057 7.694 0 40 JKAB CC(=O)N[C@@H](CC(=O)N(c1cc(C)cc(C)c1)c1nc(-c2ccc(F)cc2)cs1)c1ccccc1 3410262 BJUOLDXDHBUDAP-VWLOTQADSA-N 487.600 6.498 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F 3504650 AGPZWNBUIJTDEE-UHFFFAOYSA-N 461.823 5.385 0 40 JKAB C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)N1CCC(C(=O)c2ccccc2)CC1 4289191 BKHLFOUXKCGIPA-LJQANCHMSA-N 497.513 6.387 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3ncnc(SCC(=O)Nc4cccc(C(=O)O)c4)c23)C1 6075285 BAQXSBDCYVGHAI-AWEZNQCLSA-N 455.605 5.271 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)c3cccs3)cc2)cc1 8450185 MEBQUUAHBDCHOV-UHFFFAOYSA-N 479.598 6.373 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccccc3)on2)cc1 8673965 HCYLZHBANDABEY-UHFFFAOYSA-N 452.466 5.970 0 40 JKAB CCOc1ccc(-c2cc3cc(OC)c(OC)cc3c(Cc3ccc(OC)c(OC)c3)n2)cc1 8740471 GQHNLOBUBARICQ-UHFFFAOYSA-N 459.542 5.926 0 40 JKAB biogenic Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc(-c3ccccc3)nc3ccccc23)cs1 8825324 BXQLEHYJFLRTCQ-UHFFFAOYSA-N 493.588 6.205 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(C)cc2C)CC1=O 8871280 PNXASACTDBNJCI-QHCPKHFHSA-N 453.586 5.815 0 40 JKAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccccc2SCc2ccccc2)C1=O 8883012 YLHANEJHKSQHGS-LJAQVGFWSA-N 495.604 5.538 0 40 JKAB Cc1ccccc1-n1c(C)nnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 8965547 RVTMRZWOJWORIW-IBGZPJMESA-N 463.588 5.009 0 40 JKAB CCC1=NN(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2cccc(Cl)c2)c2ccccc21 9075428 RSRBTJPHIVWOJX-VWLOTQADSA-N 460.990 6.241 0 40 JKAB CC(C)(C)c1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 9130298 UIEISAJAGWKUDK-ZCYQVOJMSA-N 485.842 8.187 0 40 JKAB Cc1cccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@@H]4c2cccnc2)c1 9237695 QOSBFHLMZAQZPU-QHCPKHFHSA-N 471.524 5.275 0 40 JKAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@@H](c1cccc(OCCC(C)C)c1)N(Cc1cccnc1)C3=O 9239768 OEQNOPUVYBBPCE-AREMUKBSSA-N 482.580 5.975 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N[C@H](C)c3ccc(C)c(C)c3)n2Cc2ccco2)c1 9245444 GBWLMKVZNSTBAR-HXUWFJFHSA-N 460.603 5.481 0 40 JKAB COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 9281464 LDXVWFULKHKEMT-WVQWTBLQSA-N 493.431 5.317 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1ccc(F)cc1 9303565 QGEJFSRUSGWNIK-HXUWFJFHSA-N 474.326 5.055 0 40 JKAB COc1ccc(-n2c(SCc3cccc(Br)c3)nnc2-c2ccccc2)cc1 9308075 ZWOMHVLUZPFAGN-UHFFFAOYSA-N 452.377 5.998 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3cc(C)ccc3C(C)C)n2)cc1Br 9318316 VDNCLCMAMIFZMG-UHFFFAOYSA-N 475.408 6.031 0 40 JKAB CCC(C)(C)c1ccc(OC(=O)CCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 9371815 SBFMLLGWYVPWNA-QYVZARNFSA-N 493.603 5.562 0 40 JKAB COc1cc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2ccc(C)c(C)c2)cc(OC)c1OC 9427319 MOOXOJPYPTWLLA-UHFFFAOYSA-N 486.568 5.326 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3N2)cc1OC 9435739 LNXXLTNVMKEHLI-QFBILLFUSA-N 480.874 5.466 0 40 JKAB O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2nnc(-c3ccco3)n2Cc2ccccc2)C1=O 9441973 BIZQQVYOANZBIF-QFIPXVFZSA-N 490.560 5.039 0 40 JKAB COc1ccc([C@@H](O)[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)c(OC)c1 9444194 WZVAZARWXKIWGK-SHWUBWSFSA-N 489.593 5.842 0 40 JKAB COc1cccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3cccs3)C2)c1 9461660 COYUAROFVNRDIY-VWLOTQADSA-N 497.023 7.376 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2Cc2ccccc2)ccc1OCC(=O)N1CCCCC1 9493646 TZOPDCDPAQCUOQ-UHFFFAOYSA-N 472.585 5.320 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(Cc3cccs3)n2C2CC2)cs1 9533243 KPDOIGGSMLBYPS-UHFFFAOYSA-N 481.672 6.007 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Cl)cc1 9632872 PDSHEONTMQIBSF-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(OC)c(Cl)c1 9645909 RMAAXKOJOOQNGT-UHFFFAOYSA-N 451.953 5.055 0 40 JKAB COc1ccccc1-n1c(SCc2nc(-c3ccccc3Cl)no2)nnc1-c1cccs1 9700233 GNFHCCUEQLWXCZ-UHFFFAOYSA-N 481.990 6.000 0 40 JKAB CN(C(=O)CSc1nc(-c2ccc(Cl)cc2)nc2c1Cc1ccccc1O2)c1ccccc1 9859634 HLZVWTKYJBPLDW-UHFFFAOYSA-N 473.985 6.249 0 40 JKAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@H](C)CC(=O)NC1CCCCCCCCCCC1 9892527 MIYKZCIJVHWNDX-RCZVLFRGSA-N 472.670 5.093 0 40 JKAB CCc1ccc2c(c1)c(=O)c(-c1nc(-c3ccc(C)cc3)no1)cn2Cc1cccc(Cl)c1 9941302 GFSFUFJOAZHBRC-UHFFFAOYSA-N 455.945 6.291 0 40 JKAB O=c1c2sc3ccccc3c2n(Cc2c(F)cccc2Cl)c(=O)n1-c1ccc(F)cc1 9959519 ZWEXIYDOYFRMJX-UHFFFAOYSA-N 454.885 5.347 0 40 JKAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)C1(Cc2nc3ccccc3s2)CCCCC1 9960241 HVRTVFYAZFJIIK-UHFFFAOYSA-N 493.654 5.481 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cc(OC)cc(OC)c4)cc3)nc2c1 10119726 ULUQHRJICAUKEX-UHFFFAOYSA-N 481.346 6.089 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1OCCC 11916584 VDORMFVHBMKSHQ-QGZVFWFLSA-N 487.984 5.990 0 40 JKAB Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)c4ccco4)[C@H](c4ccco4)C3)c(-c3ccccc3)c2c1 12080533 MJDVUAMBCGMJRV-QFIPXVFZSA-N 463.493 5.681 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1 12192779 OVOFCZUHQUTPIZ-AOYPEHQESA-N 477.402 6.823 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc(-c2ccccc2)nc2ccccc12 12311311 WDVGSQDIHIQLQE-UHFFFAOYSA-N 471.582 5.329 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3cccc(C(F)(F)F)c3)c3ccccc3C2=O)cc1 12311943 PULWWECSZNXPBS-JCMHNJIXSA-N 480.442 5.522 0 40 JKAB Cc1ccc(C)c([C@H]2C[C@@H]([C@@H](C)c3ccccc3)Nc3c(C(=O)O)cc(Br)cc32)c1 12447141 IMXDIIJFEQFWHF-UQJUWTFNSA-N 464.403 6.884 0 40 JKAB Cn1cccc1[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 12477884 WXXVFJJXOWHMAM-VWLOTQADSA-N 484.065 5.502 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1cccc2ccccc12 12489358 XSESJXKQEJCKTI-LJQANCHMSA-N 462.578 6.478 0 40 JKAB Cc1ccc([C@@H](C(=O)NCCc2ccccc2)N(C(=O)Cc2cccs2)c2cccc(C)c2C)o1 12492762 KGSOXZZDJUVSBZ-NDEPHWFRSA-N 486.637 5.942 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccc2c(c1)OCCCO2 12534065 KNOMUWGCRPCTJF-UHFFFAOYSA-N 463.584 5.056 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1 12563623 UYSKETRJZLDDKE-UHFFFAOYSA-N 486.593 5.657 0 40 JKAB Cc1cc(C)cc(-n2c(SCc3ccccc3F)nc3sc4c(c3c2=O)CCCC4)c1 12623524 OBVJGMMDZORTQM-UHFFFAOYSA-N 450.604 6.374 0 40 JKAB O=C(CN1CCC(n2c(C(F)(F)F)nc3ccccc32)CC1)N(C1CCCCC1)C1CCCCC1 12640227 PFQQPCODSWIPBL-UHFFFAOYSA-N 490.614 6.186 0 40 JKAB O=C([C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccccc1)N1CCCC1 12700155 VFHVSNOOTHBION-QHCPKHFHSA-N 466.676 5.891 0 40 JKAB COc1ccc(C(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1OC 12702378 NMXQCBGBHWQKRU-VWLOTQADSA-N 496.991 5.393 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)N(c4cccc(Cl)c4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12877127 NJGOXNHLALTZIW-DWACAAAGSA-N 469.972 6.213 0 40 JKAB biogenic COc1cccc([C@@H](CNC(=O)c2sc3nc(-c4ccco4)nc(C)c3c2C)N2CCCC2)c1 12922600 OCYIZMBFPFYXNG-HXUWFJFHSA-N 476.602 5.144 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc(-c2ccc(Cl)cc2)n(-c2cc(Cl)ccc2Cl)n1 12958353 ARQXASDCDFIIND-UHFFFAOYSA-N 477.178 7.405 0 40 JKAB COc1cc(C(=O)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC)c1OC 13070260 PRUHULYZFDWMKR-UHFFFAOYSA-N 486.605 5.372 0 40 JKAB S=c1n(CN2CCC(c3nc4ccccc4s3)CC2)nc(-c2ccncc2)n1Cc1ccccc1 13071571 RKUYRKQYLSQKPB-UHFFFAOYSA-N 498.681 5.971 0 40 JKAB CC(C)c1ccc(N(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c2nc3ccccc3s2)cc1 13109452 GLSICRNHCDENCQ-UHFFFAOYSA-N 486.565 6.395 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc(C(C)C)cc3)ccc2Cl)c(C)c1 13138069 GTZSFLQBSOHOGJ-UHFFFAOYSA-N 493.050 5.682 0 40 JKAB COc1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 13502309 RTALRILJIQBPNN-VWLOTQADSA-N 461.537 5.066 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2)S(C)(=O)=O)c1 13649808 NWFJBCJEONHUKO-NRFANRHFSA-N 478.658 5.750 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2C)[C@@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 13658926 COSFURTZTUHLIO-HHHXNRCGSA-N 470.598 5.870 0 40 JKAB Cc1nc(CSCC(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)cs1 14121499 UYLXNZDFDBSBJM-UHFFFAOYSA-N 477.489 5.774 0 40 JKAB O=C(CSc1nnc(C2CC2)o1)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 14128838 YEGSHTDCTIXJAL-UHFFFAOYSA-N 483.018 6.049 0 40 JKAB CSc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 14135482 BFLUFFXMHBGYPD-UHFFFAOYSA-N 475.035 5.200 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(F)cc2)cc1 14166168 VJWPKAMSOVTHKN-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccs1 14202278 FTFRCPIVMGHZSB-NRFANRHFSA-N 487.581 5.251 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1 14271305 VNWZCTZQKBLRQS-UHFFFAOYSA-N 460.386 6.012 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 14272085 LGKLRDCSEGTTMP-UHFFFAOYSA-N 462.336 7.357 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1 14275829 BUGUSFPOLUYGQX-VGOFMYFVSA-N 485.613 5.387 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 14279149 XZAGSEQCPHSEAK-UHFFFAOYSA-N 477.992 5.099 0 40 JKAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC23CC4CC(CC(C4)C2)C3)c(C)c1 14357586 SJCHAWWHBJNXHH-UHFFFAOYSA-N 493.720 7.937 0 40 JKAB CC(C)n1nccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F 15042072 IIQFYKGVNFBMII-UHFFFAOYSA-N 470.961 5.235 0 40 JKAB O=C1C[C@H](c2ccc(OCCc3ccccc3)cc2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1 15082765 SEPYAECHQXHCIS-JOCHJYFZSA-N 487.552 6.348 0 40 JKAB Cn1c(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)s/c1=N\C(=O)c1ccc(F)cc1 15230385 LAPKNXRZUHVETR-YCNYHXFESA-N 464.565 6.968 0 40 JKAB FC(F)Oc1ccc(-c2cs/c(=N\c3ccc(SC(F)F)cc3)n2C[C@H]2CCCO2)cc1 15912955 QMCBICPRFZSWIB-ISOPTDGDSA-N 484.540 6.544 0 40 JKAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 16035450 KQDLZDFDVOAOKA-DYESRHJHSA-N 499.478 5.543 0 40 JKAB CSc1ccc(COC(=O)Nc2ccc(C)c(NC(=O)OCc3ccc(SC)cc3)c2)cc1 16347542 LCXJMVSFWMVJAY-UHFFFAOYSA-N 482.627 6.936 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3Cl)OC2=O)cc(Cl)c1OC(C)=O 16688285 GLQCLZFNNQAESY-APSNUPSMSA-N 454.693 5.315 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 16693496 XPZNCLXBYTUZTB-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB CC[C@H](C)c1ccc(-n2c(N)c(S(=O)(=O)c3ccc(F)cc3)c3nc4ccccc4nc32)cc1 16778272 PUUQQAMATZCZBY-INIZCTEOSA-N 474.561 5.641 0 40 JKAB COc1ccccc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccc(Cl)c(Cl)c1 16973294 BWGDKOYXPAKWMD-UHFFFAOYSA-N 460.365 5.559 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2 17200836 SFVAXYCHVOOLST-UHFFFAOYSA-N 487.516 5.014 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(Cl)c1)c1cc(Cl)ccc1Cl 17249317 ZRWPEAHRGQQQPR-UHFFFAOYSA-N 479.776 6.134 0 40 JKAB CCN(CC)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2c(Cl)cccc2s1 17287593 XIIRYJKZMKUNAG-UHFFFAOYSA-N 492.044 6.169 0 40 JKAB O=C(Nc1cc2c3c(c1)[C@@H]1CCC[C@H]1CN3C[C@H]1CCC[C@H]21)c1ccc(Br)cc1 17952573 PQKUDYPBYPMZIW-BTYSMDAFSA-N 451.408 6.302 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccncc2)cc1 19823359 WEKAENQUYRMKDI-UHFFFAOYSA-N 479.993 5.421 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19868052 HALICLKWLSAACR-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB CCOC(=O)c1c(NC(=O)CCSc2ccccc2)sc2c1CCN(Cc1ccccc1)C2 19942088 IMKRMPNEPFDXCE-UHFFFAOYSA-N 480.655 5.604 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 20020158 PHVDFZKQBXNYBP-LJQANCHMSA-N 484.643 5.082 0 40 JKAB C[C@H]1CCCCN1C[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 20059516 JGADKEHTISWKSV-RBJSKKJNSA-N 474.648 7.364 0 40 JKAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3C=C12 20112186 NBJASNUKULGOJS-YETYPGTRSA-N 484.684 5.708 0 40 JKAB biogenic Cc1cccc(N2CCN([C@H](c3ccccc3)c3nnc(-c4ccccc4Cl)o3)CC2)c1C 20178521 FSUHPPHBDIYWKA-RUZDIDTESA-N 458.993 5.918 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1 20234461 LYLROBKHYJENDE-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 20275734 WXPROVOMHYNFTO-HFETUNNBSA-N 498.663 7.400 0 40 JKAB biogenic Cc1ccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 20489927 XQXVVQYEEOVYPR-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20493980 DMRBXDKYFYFNOA-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccc(Cl)cc23)c(C)c1 21457324 YJSYXZIPXGVQON-UHFFFAOYSA-N 462.933 6.142 0 40 JKAB CCOc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccccc1 22073792 JRQAXFMFVMIMBM-UHFFFAOYSA-N 470.451 6.341 0 40 JKAB Cc1ccc(C)c(NC(=S)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 22532473 NGTAPSOQGAXXNY-UHFFFAOYSA-N 451.586 5.686 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3cc(C)c(C)cc3C)c(C)c2)cc1C 22537399 JWJXRRJBVDBMHI-QHCPKHFHSA-N 494.657 5.594 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1 22579980 RWBXOFYLHSRFBM-UHFFFAOYSA-N 468.003 6.142 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3nc4ccc(F)cc4s3)o2)cc1Cl 22707907 SFBVWFRDXFSTFW-RMKNXTFCSA-N 471.966 6.184 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(OCC)c(Cl)c3)cc2s1 22713345 WIHRSZGWXZRUQU-UHFFFAOYSA-N 477.011 5.214 0 40 JKAB O=C(NCCCN1c2ccccc2Sc2ccccc21)c1ccc(CN2CCCC2=O)cc1 24646594 DBGJTLMURUVOPP-UHFFFAOYSA-N 457.599 5.232 0 40 JKAB CCCCCOc1ccccc1/C=c1/sc2nc(-c3ccccc3)c(-c3ccccc3)n2c1=O 26503201 KWASPPGCTUMTTJ-LKUDQCMESA-N 466.606 6.207 0 40 JKAB CCOc1c(Cl)cc(C(=O)N(Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)cc1Cl 27662871 BIWSTXUDYMPNPK-LJQANCHMSA-N 492.424 5.375 0 40 JKAB C[C@H](C(=O)Nc1c(Cl)cc(Cl)cc1Cl)n1nnc(-c2cccc(C(F)(F)F)c2)n1 28672949 IESCFBFGQVMBFR-MRVPVSSYSA-N 464.662 5.519 0 40 JKAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1C 32115308 GNCYBARIWKGYJM-UHFFFAOYSA-N 487.581 5.502 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3cccc(-c4nc(-c5ccc(C)s5)no4)c3)no2)cc1 32594155 JLHSUKPDGNSLFR-UHFFFAOYSA-N 472.526 6.080 0 40 JKAB CCOc1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2cc(C)ccc2n1 33026489 PBZPRFCLIQXASU-UHFFFAOYSA-N 460.559 5.338 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCc2ccccc2Cl)n1C 34897112 SHHYTUMFNBUKEU-NSHDSACASA-N 455.798 5.559 0 40 JKAB CCc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S 35039801 DHLPCQATCGUBEI-MOSHPQCFSA-N 470.413 6.677 0 40 JKAB CC(C)C[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S 35041544 OZKOBACOVUYXAX-SLVCOGOPSA-N 470.399 5.954 0 40 JKAB COC(=O)C[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]2[C@]1(C)CC(=O)OC 36371220 NTAQGWHZPYUDNV-XHQDUVANSA-N 462.715 7.050 0 40 JKAB O=C(c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1)N1CCC(Cc2ccccc2)CC1 38487527 ATCSQVAGJBYRMO-UHFFFAOYSA-N 457.965 5.078 0 40 JKAB CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccc(OC)cc45)ccc32)c1-c1ccc(Cl)cc1 40395930 DZBLUOIWVILNQM-UHFFFAOYSA-N 498.974 5.055 0 40 JKAB CC(C)NC(=O)CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1cccc(Cl)c1 44087411 CTYGETYDPWRUJP-UHFFFAOYSA-N 454.810 6.116 0 40 JKAB O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1 57333642 DYGXLXOHIBWDEE-UHFFFAOYSA-N 473.488 5.593 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 59294391 SXQVFFZZXPYUIG-UHFFFAOYSA-N 462.977 7.242 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3nc(SCC(=O)NC[C@@H]4CCCO4)sc3c2)cc1 59474867 LXPXINWIHYYXEV-IBGZPJMESA-N 483.659 5.233 0 40 JKAB Oc1cc(-c2cccc(Cl)c2)nc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1 65330953 DYYWQOWPKHIEIL-UHFFFAOYSA-N 464.856 5.864 0 40 JKAB CCOc1ccccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)Nc1cccc(C)n1 67294704 ZOJHPFXFYRJPDG-PNHLSOANSA-N 478.346 5.782 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCCOc2ccc(C)cc2)cc1Cl 97653176 CRMRVKPDFFJXPH-QNGOZBTKSA-N 468.962 5.806 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C2/N=C(c3ccc4ccccc4c3)OC2=O)cs1 97987547 GOESVZDUGRVESX-LPYMAVHISA-N 473.941 5.979 0 40 JKAB O=C(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(Cl)cc1 101011758 ZQAZWDWWNYIKOR-OAQYLSRUSA-N 480.330 6.032 0 40 JKAB Brc1ccccc1NN=C(c1nc2ccccc2s1)c1nc2ccccc2s1 101111309 NGUFCBBQIHJUJK-UHFFFAOYSA-N 465.401 6.533 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4cccc(OC)c4)C3=C(O)C2)cc1 101431147 WBXJKNDBTIKCIF-PBBNMVCDSA-N 468.553 6.274 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 102186072 XZYFVNJYAXNICQ-SAKMYQHLSA-N 459.539 5.115 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@@H]4C)c(Cl)c3N2)cc1OC 102681514 QHTNLADZSCJLBC-JDFRZJQESA-N 486.922 5.229 0 40 JKAB CC[C@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 102684619 NFICASCWFLKFEJ-QANKJYHBSA-N 475.342 6.255 0 40 JKAB COc1ccc(-c2csc(C3=C(O)CN(C4CCN(Cc5ccccc5)CC4)C3=N)n2)cc1OC 102721061 DSJBRFHFIWBZSZ-UHFFFAOYSA-N 490.629 5.054 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)c3ccccc3)[C@@H](c3ccc(C(F)(F)F)cc3)C2=C(O)C1 102865799 VYBDBWCLCZHYEY-SANMLTNESA-N 490.525 7.812 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=S)Nc3ccccc3)[C@H](c3ccc4c(c3)OCO4)C2=C(O)C1 104157309 NZMXEMAUQWJKSM-HHHXNRCGSA-N 497.620 7.078 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccccc1Cl)Nc1ccc(Oc2ccccc2Cl)cc1 138869451 BWKYZLGSDHWCBO-UHFFFAOYSA-N 487.339 5.686 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C(=O)N1Cc1ccc(Cl)cc1 214149409 MOSFIBFBFQZBGM-LPYMAVHISA-N 470.377 6.809 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 222488133 OAZHJWLSARCGGD-NDEPHWFRSA-N 485.027 5.812 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 222621646 OUUMMJPQOKUBCO-QPPBQGQZSA-N 452.639 5.128 0 40 JKAB CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)c(Br)cc1OC 222663069 DXTUEQPZDMTLHL-CWVNLOTRSA-N 462.413 5.231 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 223065421 NOMCRCJQQYZYQN-RTBURBONSA-N 452.982 5.204 0 40 JKAB CC[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223114612 XGGGVTXRQDYETG-QRQCRPRQSA-N 483.461 5.294 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223197760 WIKKVLIPUQIKAS-RUZDIDTESA-N 466.984 5.536 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl 223426348 RWKOJKDXMPGOJV-IDISGSTGSA-N 495.038 5.885 0 40 JKAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223668943 RBJXRUZQCNMZEB-NHCUHLMSSA-N 476.385 5.184 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223930175 JUQBVSBTLUOMQV-IBGZPJMESA-N 491.459 5.774 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c1 224006868 COXPPWQCJAVODV-DQEYMECFSA-N 454.555 5.087 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)cn2)C1 224008380 YZWNDXWOUXUJKP-WOJBJXKFSA-N 454.659 5.892 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 224327143 ZYFQQCQAFPYCHW-QHCPKHFHSA-N 493.500 6.093 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 224333025 HLZLUAAMXXKILV-SVBPBHIXSA-N 458.675 6.745 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(Br)cc1 224487192 KSICQGOIGYKOSX-FCHUYYIVSA-N 476.403 5.207 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C(C)C 224492591 YOMXRAHSXUHKRF-VXKWHMMOSA-N 469.452 6.020 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 224513115 RZWNDOIHGRUWPB-FQEVSTJZSA-N 471.425 5.309 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)c1 224544517 FVXWGHALPXOUFP-BJKOFHAPSA-N 494.041 6.665 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 224582238 WELJGMPZWQUEIO-ZEQRLZLVSA-N 471.538 5.226 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(CSc3ccccc3)c2)cc1 224657332 NEDDZNMMONOAAY-UHFFFAOYSA-N 463.599 6.587 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 224671690 AWUFIZOIINXKMT-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)c(C)c1 224875081 PXLCTBDOKCNSMU-LJQANCHMSA-N 491.459 5.855 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)ccc1Br 224935395 PUZFPBFYIGMASI-ZEQRLZLVSA-N 489.442 6.120 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 224942656 IGYXUZUOOUQOFU-MUUNZHRXSA-N 472.604 5.457 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1Cl 225127179 SFWVHXIRTOBCRI-PKTZIBPZSA-N 496.080 6.063 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)cc1C 225152400 WKNTUPRNOQILRI-CLJLJLNGSA-N 473.646 5.669 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1C 225218767 SVOYQOKGPDXIPI-HXUWFJFHSA-N 485.466 5.475 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1 225225456 ATNRQPQYBGIZEB-IZZNHLLZSA-N 484.581 5.104 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 225287969 DKFZSYBSIDRJDM-MHZLTWQESA-N 472.629 5.239 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(CC)cc1 225303137 NXWCSTHLYWAMSL-QHCPKHFHSA-N 463.449 5.822 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225553119 AYYSKDFHHDVDDC-WZONZLPQSA-N 495.516 6.257 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1 225633021 XTLXOZWTCFOBTC-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 225657170 AHMDRVUXZWGIAC-MHZLTWQESA-N 493.047 5.448 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 225685082 UFZVLNVKODUIPU-WZONZLPQSA-N 479.448 5.875 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 225695780 DEMQBZRRAZWDKS-YCRPNKLZSA-N 453.385 5.397 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccccc2C(C)C)cc1)S(C)(=O)=O 225713719 FLVHRARSGINTJV-UHFFFAOYSA-N 450.604 5.645 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 225725006 GYUXFNPRZWVUIF-HXUWFJFHSA-N 487.482 5.695 0 40 JKAB COc1cccc([C@H]2c3ccccc3CCN2c2ncc(C(=O)O)c(CCc3ccc(F)cc3)n2)c1 257320780 VYPCIQVVRNKWNT-MHZLTWQESA-N 483.543 5.260 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc(Cl)c3)n2)cc1OC 408548757 UOVNWRKRCNVPQD-UHFFFAOYSA-N 483.899 5.564 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)c1cccc(Cl)c1 408557837 HWBNFGRPBCDHNU-UHFFFAOYSA-N 483.348 5.584 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1NC(=O)c1ccc(Cl)cc1Cl 408562287 YRVLPNXFXHJWDW-UHFFFAOYSA-N 487.311 5.333 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2c(C)cc(C)cc2C)cc1 408574684 CZSZQNYFHNLVED-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccccc2Cl)c1 408577056 IDMCICKHAQMKLB-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2cccc(C)c2)cc1 408582527 WWCUXZIWTFVGPO-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3OC(F)F)nnc2-c2ccccc2O)c(C)c1 408599431 HEDXYDNNYZGEFD-UHFFFAOYSA-N 496.539 5.589 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 408661683 BUQHNPAQHPAFSV-NSXLHWASSA-N 465.590 5.717 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3C)cc2)cc1 408664389 BWFUUOZLJBVQFD-UHFFFAOYSA-N 460.530 5.250 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1ccc(Cl)cc1 408666925 HVLBZLUEOZWVSE-UHFFFAOYSA-N 451.309 6.004 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408670497 SMFQVWNEDPASPQ-KRWDZBQOSA-N 468.380 6.278 0 40 JKAB CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408683189 KRXWWZWCXSNXBF-MSOLQXFVSA-N 477.775 5.546 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408698168 LQTCJILNJLMZDB-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB Cc1cccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(c3ccccc3)C2=O)c1 408901925 IYGJUDOHCGLFIJ-YZSQISJMSA-N 451.547 6.968 0 40 JKAB CCCN(Cc1ccccc1)C(=S)Nc1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1 408977579 JAEKMCABFVVCBW-UHFFFAOYSA-N 466.614 6.229 0 40 JKAB COc1cc(/C=C2\SC(=N)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccccc1Cl 408981115 ZMIKWINDCUMMGH-WOZVDNMVSA-N 468.937 6.122 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1F 409012377 JPQKYOLVSPZUNA-UDWIEESQSA-N 452.869 5.164 0 40 JKAB CC(C)N1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 409023792 PVKJZZRTRNYQGE-LPYMAVHISA-N 482.399 6.626 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccccc2)cc1 409125636 DLQXKEREKOBUJK-UHFFFAOYSA-N 456.567 5.496 0 40 JKAB O=C(O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O 409130802 WKUUMBYIGNVZIQ-VIZOYTHASA-N 472.733 5.347 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCc1cccc2ccccc12 409194084 NNGVRYOCTFGJMA-UDWIEESQSA-N 481.346 5.103 0 40 JKAB O=C1S/C(=C\c2ccccc2Sc2ccc(Cl)cc2)C(=O)N1c1cccc(Cl)c1 409200627 IRQDKNPGARRDHV-NDENLUEZSA-N 458.391 7.386 0 40 JKAB CCOc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(OC)cc3)s2)cc1 409204003 BBEYPBQFZYDJPY-UHFFFAOYSA-N 486.593 6.486 0 40 JKAB O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)N1CCC(n2c(O)nc3ccccc32)CC1 514571707 KOAGLNBQRKHASZ-BXXBBJPTSA-N 478.596 5.386 0 40 JKAB O=C(CCCc1c[nH]c2ccccc12)N1CCC[C@]2(CCCN2c2ncnc3ccccc23)CC1 585100109 FUYYOMDNUAFSGZ-LJAQVGFWSA-N 467.617 5.486 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)Cn2nc(C(F)(F)F)cc2C2CC2)Cc2ccccc21 643553294 JUIXDEJOFGALCS-UHFFFAOYSA-N 476.543 5.125 0 40 JKAB O=C1NC[C@]2(CCCCCCOc3ccccc31)CCCN(C(=O)c1cccc(Cl)c1)C2 643561820 ASZUQJLBIYUXFO-SANMLTNESA-N 454.998 5.335 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCc3ccc(Cl)cc3)ccc21 643573639 UIHHKIKQCOSTFG-UHFFFAOYSA-N 498.111 6.435 0 40 JKAB CC(C)(C)CCN1CCCCCOc2ccc(C(=O)N3CCC[C@H](O)C3)cc2Cc2cccc(c2)C1 643575179 FPQGNPDBSAQGMS-NDEPHWFRSA-N 492.704 5.675 0 40 JKAB CCCN1CCCCCCCN(C(=O)CCn2ccnc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582618 AXGXOANDGOYEAI-VPUSJEBWSA-N 494.680 5.308 0 40 JKAB CCOC(=O)c1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 800063 URKMVSYBPCRRLM-IBGZPJMESA-N 482.524 5.010 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 865638 NIPVEXWNJIHDOF-HZPDHXFCSA-N 452.839 5.266 0 40 JKAB Cc1sc2c(c1C)C(c1cccc(Cl)c1)=NCC(=O)N2CC(=O)c1ccc(Cl)cc1 930329 KOHFHWRLZDVJRJ-UHFFFAOYSA-N 457.382 5.739 0 40 JKAB COc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 937248 PMIYAKLRYYGCMW-UHFFFAOYSA-N 478.854 5.637 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1375576 HHIMOOAGLMHTOO-JOCHJYFZSA-N 462.598 5.023 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(C(C)C)c(C)c2)sc(C)c1-c1ccccc1 1916461 SLKKZOFXBVEURL-UHFFFAOYSA-N 451.588 6.350 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CC[C@]4(O)CCCC[C@@H]4[C@@H]3CCCC)ccc12 2118213 HQHYUDWSTNBWEV-UAABGXCFSA-N 483.649 5.535 0 40 JKAB biogenic CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3cc2oc1=O)C(=O)O 2120791 DPHGQCPWLBVKLB-OZAJXLCCSA-N 481.932 5.326 0 40 JKAB biogenic CCOC(=O)c1ccc(NC(=S)N2CCS[C@H]2c2ccc(Br)cc2)cc1 2240581 VYHMVUYNWQDJFP-KRWDZBQOSA-N 451.411 5.070 0 40 JKAB CCCCNC(=O)c1c(NC(=O)c2ccccc2)n(Cc2ccccc2)c2nc3ccccc3nc12 2318750 JAVPWAADIPYBDQ-UHFFFAOYSA-N 477.568 5.415 0 40 JKAB O=c1/c(=C/c2cccc3ccccc23)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 2376827 IBULEWIIQGPLNL-HDFSHUSISA-N 488.587 5.611 0 40 JKAB CC(C)Sc1nc(SCC(=O)N2CCCCC2)c2c3c(sc2n1)COC(C)(C)C3 2419298 FRDKIUHUNFQPDT-UHFFFAOYSA-N 451.683 5.148 0 40 JKAB CCCCCCOc1ccc(-c2c(Cl)nc(-c3ccc(CCCCC)cc3)nc2Cl)cc1 2570561 KGPIVAGQBBNDCC-UHFFFAOYSA-N 471.472 8.809 0 40 JKAB COc1cccc(C(=O)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)c1 2629472 PXXDMRJBYNPPCS-UHFFFAOYSA-N 460.577 6.959 0 40 JKAB C[C@@H](c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1-c1ccc(F)cc1)N(C)C 2664370 BGSHDDGNJLTPJP-LBPRGKRZSA-N 468.385 5.067 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2ccccc2O3)cc1 2699086 HEQSCYIBVGVGQD-UHFFFAOYSA-N 453.567 6.188 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)N1CCc2ccccc21 2720914 NGQVATHSGUVREK-UHFFFAOYSA-N 486.984 5.202 0 40 JKAB CCc1c(C)sc(NC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)c1C(=O)OC 2742560 VNWCZKJDZMMGLU-UHFFFAOYSA-N 460.555 5.882 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)nc1 2755914 GXEIDEKDGADYNZ-UHFFFAOYSA-N 453.342 5.624 0 40 JKAB CCOC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 2766897 QCLXOTFTXRWJIK-SFTDATJTSA-N 481.614 6.245 0 40 JKAB O=C1/C(=C\c2ccc(F)cc2)S(=O)(=O)[C@@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 3169043 KKFIVKFVWBUEKF-IMEWXKHHSA-N 462.329 5.634 0 40 JKAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)O[C@@H](C)C(=O)Nc1cccc(Cl)c1Cl 3250480 TUUIONWAMHQFFA-INIZCTEOSA-N 479.363 6.701 0 40 JKAB CC(C)c1ccc(Nc2nnc(SCC(=O)c3ccc4c(c3)-c3ccccc3C4)s2)cc1 3334742 SESFJJWPQWQLQS-UHFFFAOYSA-N 457.624 6.951 0 40 JKAB CC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)c3cccc(Br)c3)c2C1 3342440 NZRSRFYIQPIGHS-KRWDZBQOSA-N 480.402 6.188 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(SC(F)F)cc1 3346917 WBXBPESPHYPYDC-HXUWFJFHSA-N 460.933 6.155 0 40 JKAB CCCCCOc1ccc(C(=O)CCCCCCCC(=O)c2ccc(OCCCCC)cc2)cc1 6472224 VMRFQVARHMLBDS-UHFFFAOYSA-N 480.689 8.621 0 40 JKAB COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CCCCCC2 8396545 CREMEVGPKLUWSA-UHFFFAOYSA-N 470.418 6.298 0 40 JKAB COc1ccc(-c2c3c(nc4sc5c(=O)n(-c6ccc(Cl)cc6)cnc5c24)CCC3)cc1 8450768 HTKOHMFADKIPLD-UHFFFAOYSA-N 459.958 5.813 0 40 JKAB CN(C)c1ccc(NC(=O)C2(N(Cc3ccc(F)cc3)C(=O)Cc3ccccc3)CCCCC2)cc1 8694450 AAYXBBFXEKNTRV-UHFFFAOYSA-N 487.619 5.805 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(OC)cc2)cc1 8715777 YOIGMEQPAQBRNQ-SANMLTNESA-N 467.525 5.320 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)OC5CCCCC5)cc4C3=O)cc2)cc1 8722046 LHCIHPBOYOWIRB-UHFFFAOYSA-N 497.591 7.067 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2c(C)cccc2C)CC1=O 8871367 CVPAAOIRBMVCSX-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 8901587 RXASVFUPOKQZKJ-UHFFFAOYSA-N 477.992 5.342 0 40 JKAB Cc1ccc(C(C)C)c(OCCOc2ccccc2-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 8915871 LHSYKOLSQJICTE-UHFFFAOYSA-N 474.626 6.420 0 40 JKAB Cc1ccc([C@@H](CCNC(=O)C[C@H](c2ccccc2)[C@@H]2CCOCC2(C)C)c2ccco2)cc1 9008306 DYVFNSJWOYKOKU-PFBJBMPXSA-N 459.630 6.463 0 40 JKAB O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 9063410 OZVSVZNSCWWOOG-UHFFFAOYSA-N 454.014 5.253 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cc(Cl)ccc2O)cc2ccccc2c1Br 9142432 ZALNVLMMIAVEQL-UHFFFAOYSA-N 465.756 5.097 0 40 JKAB COc1cc(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccc(C)cc1 9161485 HKSVJUBOEHNLHZ-WYMAJWAKSA-N 482.624 5.918 0 40 JKAB CCOc1cc2c(cc1OCC)[C@H](c1ccc(OC)cc1)N(c1ccc(Cl)cc1)C(=O)C2 9210674 PVSBKXNRTWKGLT-SANMLTNESA-N 451.950 5.825 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2ccccc2C)c1 9250082 GMNMARLOEOYPTG-UHFFFAOYSA-N 465.575 5.007 0 40 JKAB Cc1nc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)[nH]c(=O)c1Cc1ccccc1 9312079 HPONLAPGOBIIBM-UHFFFAOYSA-N 453.933 5.676 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(N(C)C)cc1 9327486 HWSHRYFTGHYBCB-HIYLKTQHSA-N 472.610 5.891 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)cc1 9366373 JQBKAOUHTCFEMM-UHFFFAOYSA-N 466.632 5.159 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccc(N4CCOCC4)c4ccncc34)cccc2c1=O 9368385 AHTHNFKEHSTRRC-UHFFFAOYSA-N 491.547 5.406 0 40 JKAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)[C@@H](CC)c3ccccc3)scc12 9381450 YFTKXBIKBGUTML-IBGZPJMESA-N 475.570 5.065 0 40 JKAB O=C(Nc1ccc(-c2csc(NC(=O)c3ccccc3Br)n2)cc1)c1ccccc1 9464462 BZDTZQAEJRURPZ-UHFFFAOYSA-N 478.371 6.077 0 40 JKAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)OCc2nnc(-c3ccccc3)o2)c1 9465715 DVALUGXVLGHKML-UHFFFAOYSA-N 470.460 5.094 0 40 JKAB Cc1ccc(Nc2nc(N)nc(CSc3nnc(-c4ccccc4F)n3C3CCCCC3)n2)cc1 9469189 YEHXTZGNGTUMNC-UHFFFAOYSA-N 490.612 5.701 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(-c2cc(C)cc(C)c2)o1)c1ccccc1 9516518 RDMCBSLRSVVGJR-QHCPKHFHSA-N 459.571 6.143 0 40 JKAB O=C(Nc1cccc(NC(=O)c2cc(I)ccc2Cl)c1)c1cccs1 9601307 QRDIBJXTROELKJ-UHFFFAOYSA-N 482.730 5.511 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2cccc(O)c2)cc1 9679205 BPXHHYFCSGWWRS-QHCPKHFHSA-N 460.331 5.603 0 40 JKAB C[C@@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(=O)NCCC1=CCCCC1 9953087 BOYYRNIKZMTZOX-WOJBJXKFSA-N 485.673 5.441 0 40 JKAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 10119940 OKWZZZPCMAYNDJ-JXMROGBWSA-N 491.960 5.735 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 10219047 OUXXXWAJQBIUNV-UHFFFAOYSA-N 487.002 5.515 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCSCc3c(F)cccc3Cl)c2)cc1 10314888 AUVHUHGHLKLEJK-UHFFFAOYSA-N 493.025 5.252 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nc4ccccc4c(=O)n3-c3ccccc3F)[nH]c(=O)c2c1C 10316844 VKYUHRVAVICVKR-AWEZNQCLSA-N 478.574 5.293 0 40 JKAB Cc1cc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)ccc1Br 10333563 KPXWAQQTYIMXRG-UHFFFAOYSA-N 491.382 5.115 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)S(C)(=O)=O)c1 10360163 OYGUDMWAFZYIMM-UHFFFAOYSA-N 496.938 5.886 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Br)c(Cl)c2)cc1NS(=O)(=O)c1ccccc1 10366627 GERGGBAWPYHMHS-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)c1OC 11614326 XLBHUWCOBBBAPO-NRFANRHFSA-N 470.506 5.170 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccccc2)c2ccccc2n(Cc2ccc(F)cc2)c1=O)c1ccccc1 12375921 LCFQUJGFDLRXLW-UHFFFAOYSA-N 491.522 5.694 0 40 JKAB biogenic,in-vitro COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1 12419972 COJKTSQFSLKATI-WKOFMMCFSA-N 499.607 5.836 0 40 JKAB biogenic,in-vitro COc1cc(C(=O)NCC23C[C@H]4C[C@@H](C2)CC(c2ccc(C)c(C)c2)(C4)C3)cc(OC)c1OC 12462201 ZPVQMYRFHAQJAJ-QURFURGYSA-N 463.618 5.597 0 40 JKAB biogenic,in-vitro O=C(NC1CCCCC1)[C@@H](c1ccccn1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 12477291 BCSGSAFLCUUYFE-XMMPIXPASA-N 451.567 5.048 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(O)cc3)n2Cc2ccccc2)cc1 12494020 SOMLSIOWYLNNAE-GOSISDBHSA-N 472.570 5.021 0 40 JKAB Cc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(Oc4ccccc4)cc3)sc2c1 12494043 KHTVVWWLBGUJTA-UHFFFAOYSA-N 473.598 5.376 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Cc2csc(-c3cccc(C)c3)n2)c1 12526417 WQXSSRDMOIPGDN-UHFFFAOYSA-N 493.610 5.109 0 40 JKAB Cc1nc(N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)sc1C(=O)O 12576280 CPHYKHVTMGKAGT-BAFDNMDASA-N 465.525 6.229 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc2c3c4c(sc3nc(C)n12)CCCC4 12635363 DFHSKNYPCPVHLA-UHFFFAOYSA-N 458.012 5.219 0 40 JKAB C[C@@H](CNC(=O)CSc1nnc(Nc2cccc(Br)c2)s1)c1ccccc1 12635993 LJUIXJXRQNFRDR-ZDUSSCGKSA-N 463.426 5.056 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CCCC[C@@H]2c2nc3ccccc3s2)c1 12749813 GZMNIZAQOGPEFP-FCHUYYIVSA-N 465.619 5.204 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2c(C)cccc2C)cc1 13025544 OWTLCUDKBTXMSR-AREMUKBSSA-N 460.574 5.742 0 40 JKAB CCCc1ccc(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)cc1 13055922 UEHHGZUICQEFCE-UHFFFAOYSA-N 461.583 5.718 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)OCc1nnc(-c2ccccc2)o1 13062425 UIKRXMSCCIYMIB-FOCLMDBBSA-N 488.503 6.092 0 40 JKAB CSc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)[C@H]1CCc3ccccc3[C@@H]1N2 13426385 FASRXHSNBOROJZ-JHVJFLLYSA-N 458.509 5.690 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494419 OVTFYJDXFFRILM-QHCPKHFHSA-N 458.610 5.040 0 40 JKAB COc1ccc(OC)c(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498119 BTNXGAZURNSWHA-AREMUKBSSA-N 496.604 5.280 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13498192 OSJFPHORJBBVKU-VWLOTQADSA-N 466.578 5.272 0 40 JKAB FC(F)(F)c1cccc(CNc2c3c(nc4cc(-c5cccc(Cl)c5)nn24)CCCC3)c1 13562832 DNVKJTXPCJPBJR-UHFFFAOYSA-N 456.899 6.559 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(F)c(F)c3)[C@H]2C(=O)N1c1cccc2ccccc12 13811165 XFWGDLZHPZWKHE-UBFVSLLYSA-N 456.448 5.169 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 14114815 ZKUIQUIQOZKZHL-IBGZPJMESA-N 485.675 5.013 0 40 JKAB Cc1csc(SCc2c(C(=O)Nc3ccccc3N3CCCC3=O)oc3ccccc23)n1 14141739 WWIHJQYKAQUPLL-UHFFFAOYSA-N 463.584 5.869 0 40 JKAB COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1Br 14278801 KHRMCYUUOBEPNV-UHFFFAOYSA-N 489.753 5.624 0 40 JKAB COc1cc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)ccc1NC(=O)c1ccccc1Cl 14278805 UJLBMRQGJURXOZ-UHFFFAOYSA-N 479.747 6.169 0 40 JKAB Cc1nnc2sc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3)nn12 14279014 XXSHACVGWWCCGK-DHZHZOJOSA-N 496.379 6.380 0 40 JKAB O=C(c1sc2cc(F)ccc2c1Cl)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 14801405 GWBXNNNSOMYAHN-UHFFFAOYSA-N 477.948 5.773 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OC)N(C(C)=O)c1ccccc1-2 15016114 SCPRYAGKKTVFOF-RUZDIDTESA-N 494.617 5.672 0 40 JKAB Cc1ccc(-c2csc(=S)n2CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 15182335 UTEFUSABROYDSJ-UHFFFAOYSA-N 451.617 5.132 0 40 JKAB CCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc(C(C)C)cc1 15910957 SBCZRPCCEVXVGB-RUZDIDTESA-N 468.601 6.070 0 40 JKAB O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1ccccc1Sc1ccc(Cl)cc1 15913159 ZWVWLOCYBQTQMQ-UHFFFAOYSA-N 470.034 6.579 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1cccc(Cl)c1Cl 16383857 RPVNPJNNHBIRPI-UHFFFAOYSA-N 452.124 7.361 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(C)[C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 16626875 QTXCSTDDMVUVFI-RUZDIDTESA-N 465.981 5.216 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(Cl)cc2)cc1 16788813 JIAOTSSLLCAEDI-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB C/C(Br)=C\CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 17138199 ANCGHJDARLEUGD-AWNIVKPZSA-N 491.480 5.346 0 40 JKAB CCN(CC)C(=O)Cn1cc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21 17287516 ZCNQXVCDILRXEV-UHFFFAOYSA-N 479.524 5.139 0 40 JKAB COc1ccc(NC(=O)[C@@H]2CSc3c(sc(=O)n3-c3ccccc3)[C@@H]2c2ccccc2)cc1 18217612 RMQSCOHWOLYJQI-FGZHOGPDSA-N 474.607 5.400 0 40 JKAB O=C(c1ccccc1N1CCCC1=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 19625325 ISDFJDIVHCIQTQ-HHHXNRCGSA-N 474.004 5.014 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1OC 20042312 QYYAPDRRCWUXNV-IHAPDJFTSA-N 451.632 6.291 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 20234704 LOZRNFQOIOBSTK-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB O=S(=O)(c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1)N1CCc2ccccc21 20533709 NZWWYOSLBJUXCE-UHFFFAOYSA-N 478.426 5.554 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Br)cc2)cc1 20889426 KXYNYRSBVXNIEH-UHFFFAOYSA-N 485.403 5.151 0 40 JKAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)CSc3ccccc3)cc2)CC1 21579867 AWNNBFDIPZFTQR-UHFFFAOYSA-N 496.032 5.042 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](CC(C)C)C(=O)N12)C(=O)Nc1ccc(C)c(Cl)c1 21936693 YHMGIONWUFQXNA-LEWJYISDSA-N 483.037 5.804 0 40 JKAB COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1Cl 22568833 JFUBODIRAPRULG-JXMROGBWSA-N 461.370 6.097 0 40 JKAB CCN(c1ccc(OCC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1)S(=O)(=O)c1ccc(C)cc1 22605913 WPBBEEIDTLDAAI-QHCPKHFHSA-N 494.657 5.392 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(N4CCCC[C@@H]4C)cc3)o2)cc1Cl 22752976 ACMZRMCMDSOWFD-LLLGYDHXSA-N 494.060 6.814 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)N(C[C@H]1CCCO1)c1nc2c(F)cccc2s1 22889375 LWIHUSPYQLEPTB-OAQYLSRUSA-N 460.574 6.170 0 40 JKAB COc1ccc(CCn2c(S[C@@H]3CCCCCC3=O)nc3sc4c(c3c2=O)CCC4)cc1OC 25052000 FQCXNIWNXSKFAF-JOCHJYFZSA-N 498.670 5.201 0 40 JKAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1 25323513 BJHIQUHZMDHLAR-UHFFFAOYSA-N 496.032 5.155 0 40 JKAB C[C@@H](c1nnc(SCc2coc(-c3cccc(F)c3)n2)n1-c1ccc(Cl)cc1)N(C)C 26011299 QVEAJFWLLKKFIS-AWEZNQCLSA-N 457.962 5.630 0 40 JKAB CCCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccccc5Cl)o4)c(=O)n3n2)cc1 26779648 FDBDSTXNJLPMQP-KGENOOAVSA-N 463.946 5.068 0 40 JKAB Cc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2nc(C(F)(F)F)nc2N3)cc1 27026715 SIQLVUMKYLVDLG-ZEQRLZLVSA-N 474.486 6.474 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)NC2CCCCC2)CCCC3)cc1 27526128 HRZWAYNQYJPOSM-UHFFFAOYSA-N 465.641 7.090 0 40 JKAB COc1ccccc1-n1c(-c2cccs2)nn(CN2CCO[C@H](c3ccc(F)cc3)C2)c1=S 29894467 UAXRENZMVDHOMA-NRFANRHFSA-N 482.606 5.310 0 40 JKAB Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32115595 JYIYACJVNGFVIE-UHFFFAOYSA-N 457.889 5.862 0 40 JKAB COc1ccccc1Cn1c(SCc2nc(-c3ccccc3)oc2C)nc2ccccc2c1=O 32984751 GRWOPQSBLAVVJA-UHFFFAOYSA-N 469.566 5.709 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2CC)cc1 33278139 JPPUYSBFBQSNIA-UHFFFAOYSA-N 465.600 5.274 0 40 JKAB CCn1c(SCc2ccc(C)cc2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C 33643666 JTFNHVSHCCDTNK-HXUWFJFHSA-N 477.461 6.333 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)N4CCC(C)CC4)C3=O)c3ccccc32)cc1 34804912 OTPFQXUULJGSJU-MYYYXRDXSA-N 487.625 5.293 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@@H](C)C2 34805238 JFEMLVUKXMCDEG-KHJUYBBWSA-N 472.695 5.571 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccccc2)c(NC(=O)c2ccccc2)s1 35671780 WDNMBCPZOLNDEW-UHFFFAOYSA-N 463.946 5.733 0 40 JKAB CCCCN(CCCC)S(=O)(=O)c1ccc(/N=N/c2c(C)nn(-c3ccccc3)c2O)c(O)c1 38191567 VJBDJXQRIAFRMP-OCEACIFDSA-N 485.610 5.598 0 40 JKAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cnc23)cc1 38487085 UTHXUCJDMUQKFL-UHFFFAOYSA-N 493.894 5.445 0 40 JKAB CC(C)(C)OC(=O)Nc1cc(OCc2ccccc2)c2ccccc2c1I 38911272 CNMDREPWSZVYGL-UHFFFAOYSA-N 475.326 6.370 0 40 JKAB CC(C)n1cnc2nc(CSc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)cc(=O)n21 41078194 DULOSKRCZCXTPI-UHFFFAOYSA-N 468.970 5.062 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 44884870 BAOZZJGQAGOEJS-UHFFFAOYSA-N 461.008 5.814 0 40 JKAB c1ccc([C@@H](Nc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)[C@@H]2CCCO2)cc1 62626259 DTNMUJOEDGKBTG-GBXCKJPGSA-N 492.670 5.584 0 40 JKAB C[C@@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C=C12 63896872 VLZRPLWEPPNQPC-HXBDVORBSA-N 462.556 5.142 0 40 JKAB COCn1nc(-c2ccc(Cl)cc2)cc1C(O)(c1ccc(OC)cc1)c1ccc(OC)cc1 68728505 ORCSSRRTMXOGAC-UHFFFAOYSA-N 464.949 5.109 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c(C)c2c1 71761903 YZLAOJWODILZOD-UHFFFAOYSA-N 479.480 5.508 0 40 JKAB COc1ccccc1[C@H]1CC(c2cccc(Br)c2)=NN1S(=O)(=O)c1ccc(C)cc1 89638825 ZRQUUUVOYROIIH-JOCHJYFZSA-N 485.403 5.306 0 40 JKAB Clc1ccc2nc(N3N=C(c4ccco4)C[C@@H]3c3ccccc3)nc(-c3ccccc3)c2c1 89851085 RXDSCAUGNKWTNA-XMMPIXPASA-N 450.929 6.899 0 40 JKAB CN1C(=O)[C@@H](NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21 95929318 ZYQGMZCKYFNDDK-OAQYLSRUSA-N 486.881 5.320 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1cccc(C)c1 95946182 KUBLPUMWIXNATJ-XMMPIXPASA-N 455.945 5.855 0 40 JKAB COC(=O)c1ccc([C@@H]2Nc3ccccc3N=C3C[C@@H](c4ccc(C(C)(C)C)cc4)CC(O)=C32)cc1 101319907 UXKYUNHTENYRKD-MNNSJKJDSA-N 480.608 7.400 0 40 JKAB COc1cccc2c1O[C@@]1(C)C[C@H]2N(C(=O)c2ccc(Br)o2)C(=S)N1c1ccccc1 101354277 MTFRCGRATUWLNN-MWTRTKDXSA-N 499.386 5.538 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(Br)cc2)C1=O 106722660 LTQRHNUOROUITQ-XKZIYDEJSA-N 482.399 6.626 0 40 JKAB Cc1ccc2c(COC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)cc(=O)oc2c1 107600400 CMNPCBLEGFPIEA-UHFFFAOYSA-N 461.926 6.389 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(C)cc3C)cc2)cc1 138809681 IIZBAVVKSLYRLT-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222550378 BZHMKSSTRXOFLN-MHZLTWQESA-N 493.047 5.440 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 223030051 VZWKTMBGRUWPSJ-DLBZAZTESA-N 467.462 5.559 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC(C)(C)C)cc1OCC 223170474 XIYRRBJYRVZUPG-QHCPKHFHSA-N 468.638 5.139 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 223361322 NBMVFYZDMRYQHW-GOSISDBHSA-N 465.421 5.486 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 223361887 ROJJNFGYCZECAM-QHCPKHFHSA-N 475.098 5.912 0 40 JKAB O=C(NCc1ccc(Cl)cc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223365839 YERFWHXCWPHDDR-LJAQVGFWSA-N 499.010 5.805 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 223698708 CQPMTYZGTMEBDJ-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(OC)cc1 223806583 GONIEHCQOYYGDF-XMMPIXPASA-N 475.029 5.231 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 223814946 IXIUOPODDAHWQQ-QGZVFWFLSA-N 479.473 5.952 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 223835156 NZEHKUNDUPHLIJ-INIZCTEOSA-N 453.435 5.088 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 223884539 ZDJWUXFKLDWTAQ-QGZVFWFLSA-N 451.007 5.295 0 40 JKAB Fc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N2CCOCC2)cc1 223943640 GIIQMPPCMJWPNB-SXOMAYOGSA-N 499.615 5.025 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 223973342 UVVGYNJVOBHKRZ-INIZCTEOSA-N 491.415 5.131 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223989402 JZYWBHWIGHEOAG-DQEYMECFSA-N 489.000 6.131 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C)cc1 223992975 QPLDGKANDXKGGW-PWUYWRBVSA-N 486.656 5.491 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1COc1ccccc1C 224105555 OOMPKVAZPGHRCG-UHFFFAOYSA-N 484.518 5.564 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)ccc1NC(=O)C(C)C 224106166 PIDSAHBSAOQWNZ-SVBPBHIXSA-N 496.636 6.422 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 224155132 GTRDLAJIYCARBG-RUZDIDTESA-N 499.438 5.539 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 224237996 DZRHMVLDFCSYIH-VWLOTQADSA-N 487.109 6.387 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)cc1 224255043 SKJUUCMTQWAJGS-LOSJGSFVSA-N 469.566 5.614 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)cc1 224329132 WMJCMLJZKSBMKN-IZZNHLLZSA-N 454.599 5.620 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 224514185 BZNDPPHWNAGDCG-XMMPIXPASA-N 475.460 6.101 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(C)cc3C)S(C)(=O)=O)cc2)cc1 224649559 XBAYXOBSEDETQG-UHFFFAOYSA-N 494.657 5.031 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cc(C)n(C)c3C)cc2)cc1 224701154 RHIHTCKROONBRS-SXOMAYOGSA-N 468.626 6.315 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COCC(C)C 224742039 VBUOBGGODGSKSP-UHFFFAOYSA-N 453.966 6.956 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 224765848 WJSQYQUYZVAFGT-NDEPHWFRSA-N 454.614 5.318 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224779929 LTCIIBGLSQCCFU-UHFFFAOYSA-N 493.412 5.383 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224790715 PSGUJNKPHGOYNR-OAQYLSRUSA-N 487.109 6.056 0 40 JKAB CCc1cccc(CC)c1N(Cc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1)S(C)(=O)=O 224829016 HIYQSRVDWRLITN-UHFFFAOYSA-N 472.695 5.722 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)c1 224847654 VYDKXTICNBBFJY-JWQCQUIFSA-N 474.561 5.206 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 225253260 HMVMYEVYUQKMNL-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(OC)c(C)c1 225527483 ROXOPVBZNGAZHG-HSZRJFAPSA-N 487.021 5.363 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225531800 AKMPBYAFKHVGFC-HXUWFJFHSA-N 484.618 5.157 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccccc3Cl)no2)n1Cc1ccccc1 225537713 NOJJDDCURYIGPU-UHFFFAOYSA-N 460.946 5.441 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Cl 225749913 IUNWYXBVHQBOKD-IERDGZPVSA-N 481.420 5.103 0 40 JKAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NCc2nc(-c3cccc(Br)c3)no2)c1 225755334 GZRJBHIYWFVLAT-OAHLLOKOSA-N 458.356 5.015 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@@]1(C)CC[C@H]([C@H](CCC=C(C)C)C(=O)O)[C@]1(C)CC3 253589442 FIWGZIBLJWZUEA-VQQDFOSNSA-N 498.748 8.115 0 40 JKAB biogenic,in-vitro CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC(Cc3cccc4cccnc34)CC2)CC1 257209413 BQGSFMAGDIQMBY-UHFFFAOYSA-N 459.609 5.110 0 40 JKAB O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257218531 DDMGPZPOYRPDBY-NRFANRHFSA-N 451.885 5.690 0 40 JKAB Cc1cc(OCC2(CC(N)=O)CCN(C(=O)C3(c4ccc(F)cc4)CCCC3)CC2)ccc1Cl 257227888 FRKCLTHSZFHGFD-UHFFFAOYSA-N 487.015 5.163 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC[C@H](Cc3cncc4ccccc34)CC2)c1 257229835 FZQMWQPATCHTTA-QFIPXVFZSA-N 469.585 5.904 0 40 JKAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCn3cc(C)cn3)cc2)CC1 257271797 MZVGIPFPMRSIAH-NDEPHWFRSA-N 463.622 5.029 0 40 JKAB CN(C)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)c1 257291215 QGDOGKSSMTWCIN-UHFFFAOYSA-N 489.981 5.258 0 40 JKAB O=C(NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccc1OCc1ccc(Cl)cc1 257326387 WXASROLBYYWORD-UHFFFAOYSA-N 469.868 5.057 0 40 JKAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 408545222 JKZQUEZJXWTXJP-UHFFFAOYSA-N 493.629 5.195 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1NC(=O)c1ccc(Cl)cc1 408553927 ACQOLRVYZOPJKA-UHFFFAOYSA-N 462.980 5.124 0 40 JKAB Cc1ccc(NC(=O)COc2cccc(CNc3ccc(Br)c(Cl)c3)c2)cc1 408555556 GIXLVILKGOQLBM-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1NC(=O)c1ccccc1C 408557451 MVWKCBFXDZURKN-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB Cc1cccc(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(Cl)c3)cc3cc(Cl)ccc32)c1C 408577918 JJCJFYHATUUSJS-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(Cl)c2)cc1 408584531 QYDKYIXUUNFUMC-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB Cc1cc(C)cc(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccccc2)c1 408619363 LWCLXUBNOGRSLZ-UHFFFAOYSA-N 484.621 5.405 0 40 JKAB O=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408636701 TVLOAPDSEBWHKB-UHFFFAOYSA-N 456.973 5.924 0 40 JKAB Cc1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccc(Br)cc2)cc1C 408692019 BKSWACRFWCLNDB-UHFFFAOYSA-N 461.363 5.244 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc3ccccc3c2)nc1-c1ccc(F)cc1 408698884 SPHLCGFEXIMBQE-UHFFFAOYSA-N 456.908 6.441 0 40 JKAB O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)c2ccccc12 408721872 MHDASDOQHGXBPA-UHFFFAOYSA-N 462.914 5.095 0 40 JKAB CC(C)C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3 408732204 PIOYXXWQGOLKLM-JOCHJYFZSA-N 489.955 5.029 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 408732629 STHXOZZDWZPPRF-DUPGQGGVSA-N 469.924 5.170 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccccc3OCc3ccccc3Cl)S2)cc1 408778021 OOANIPKFBYYHLV-LWUPDDLQSA-N 450.991 6.081 0 40 JKAB COc1cc(C)c(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1C(C)C 408800074 KDYLZGMQWHGSSC-WALOUZIOSA-N 463.667 7.181 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408973673 OCORVUMIAMCABV-VWLOTQADSA-N 450.991 5.717 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)N(C)C2=S)cc1 409036766 BHFPGIDZQOXRQK-MOSHPQCFSA-N 473.381 6.257 0 40 JKAB CN1C(=O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)N(C)C1=S 409040080 XPAHKUGXZFMNOJ-MOSHPQCFSA-N 467.388 5.211 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)ccc1OCc1ccc(Cl)cc1Cl 409117436 NMRFQAHUPFKTRS-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1cc(Cl)cc(Cl)c1 409136891 TXEJEUGCBIFPNU-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB COC(=O)COc1cccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)c1 409169740 ZAGOMTBCRBNGBP-PMERELPUSA-N 492.575 5.913 0 40 JKAB Cc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)cc1 409194668 LBWBKNJUKJCUPA-UHFFFAOYSA-N 460.986 7.041 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Cl)c1OC(C)C 409228343 XPOWSYLCZSXMNL-VCHYOVAHSA-N 495.384 5.464 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCC(=O)Nc1ccccc1 409263136 AIYVUHAFQREUMS-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 409264098 KVCBWMLQEFKHTQ-RUZDIDTESA-N 495.000 5.196 0 40 JKAB Cc1ccc(NCc2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)c(C)c1 409266145 OYQSAMXREBCZSE-UHFFFAOYSA-N 477.819 7.202 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2cc(Cl)ccc2C)cc1 409271246 SVCCFGKRDWMLIO-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O)Nc1cccc2ccccc12 409358044 JVQWMOCCDGWPAU-YBFXNURJSA-N 457.338 5.822 0 40 JKAB COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O 409365753 ODIIIJBGKSOMNH-RQZCQDPDSA-N 466.740 5.030 0 40 JKAB Cc1cccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 409380345 DKTOTLXWGGRUQG-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2ccccc2Cl)Cc2cc(F)c(F)cc21 643581319 KTKHYFXQYDPOTM-UHFFFAOYSA-N 492.010 5.508 0 40 JKAB CCN(CC)C(=O)c1ccc2nc(NC(=O)c3cccc(-c4ccc(OC)cc4)c3C)sc2c1 643587100 UQAJNAIFVYXRPA-UHFFFAOYSA-N 473.598 6.015 0 40 JKAB O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 647438 NRCZAZKIAPHUMK-FPOVZHCZSA-N 484.457 5.180 0 40 JKAB O=C(NCc1ccccc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 844913 QDYQYCREXKRDLP-UHFFFAOYSA-N 475.268 5.108 0 40 JKAB COc1ccccc1-n1c(CNc2c(C)cccc2C)nnc1SCC(=O)c1ccccc1 907214 ALBWRSRBOPUOAK-UHFFFAOYSA-N 458.587 5.480 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1C 1332262 NIXAVWULUJHARG-XMMPIXPASA-N 476.690 5.445 0 40 JKAB CC(C)OC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1 1771755 GCEJEHZLKVCJGQ-HNNXBMFYSA-N 486.442 6.476 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)c1ccccc1Br 1772406 BDMUNQOVPOQWDM-UHFFFAOYSA-N 487.305 6.720 0 40 JKAB COc1cccc(-c2nc(C(=O)NCCc3ccccc3)cc3c2[nH]c2ccccc23)c1OC 2112670 UTDPNLBLJHOXRY-UHFFFAOYSA-N 451.526 5.373 0 40 JKAB biogenic Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2cccc(Cl)c2)cc1 2221586 HDKORPAKPIXPAX-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Cc1ccc(C(C)C)c(OCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 2228692 WMNWGQOAYPZIKV-UHFFFAOYSA-N 475.032 7.398 0 40 JKAB CC(C)(C)c1ccc(C2=N/C(=C/c3ccc(Br)cc3)C(=O)N2Nc2ccccc2)cc1 2266425 FRTZYMZIBDVGCR-HAVVHWLPSA-N 474.402 6.404 0 40 JKAB COc1ccc(-n2c(SCCC(C)C)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 2296722 YAXXEVBYSRVEHV-UHFFFAOYSA-N 460.643 6.414 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2cc(C)ccc2C(C)C)cc1 2411445 HCFVUSIDUNUSHQ-UHFFFAOYSA-N 470.613 6.753 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc(C(=O)OC)c1C 2411620 CBHDWYLMLBPPIR-UHFFFAOYSA-N 472.371 5.794 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)c2c(N)n([C@H](C)c3ccccc3)c3nc4ccccc4nc23)c1 2417333 ZCLHORKXEVWCKE-GOSISDBHSA-N 456.571 5.226 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@H]2c2ccc(OC)cc2)cc1 2433180 PLNWGRXUTFUNGY-RUZDIDTESA-N 469.537 5.215 0 40 JKAB Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)cc(=O)c2cc1Cl 2443638 OYSSXZXRAUXURA-UHFFFAOYSA-N 482.945 5.080 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)(C)C)n2-c2ccccc2)cc1 2448252 JJUWXGZJYOQRMI-UHFFFAOYSA-N 498.696 7.260 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)nnc2-c2ccccc2)cc1OC 2644681 SNNFAGHTJWBRAY-UHFFFAOYSA-N 490.585 5.074 0 40 JKAB COc1ccc(-c2nn(CN3CCc4ccccc4C3)c(=S)n2-c2cccc(C(F)(F)F)c2)cc1 2646550 HGMYPQSEKSQLMN-UHFFFAOYSA-N 496.558 6.113 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1ccc2c(c1)OC(F)(F)O2 2658940 DJTTZYKBIHLZCT-UHFFFAOYSA-N 466.465 6.061 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nc3c(c2=O)SCC3)cc1 2719769 HFJFXOWFKUNRBS-UHFFFAOYSA-N 459.596 5.073 0 40 JKAB CCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccc(F)cc2)cc1 2724400 WNJNSNWLGMLDOO-QHCPKHFHSA-N 483.337 5.171 0 40 JKAB Nc1ccc(-c2nc3cc(S(=O)(=O)c4ccc5oc(-c6ccc(N)cc6)nc5c4)ccc3o2)cc1 2807292 KJHYLEYTWCAVBF-UHFFFAOYSA-N 482.521 5.300 0 40 JKAB CCCCOC(=O)c1ccc(NCN2C(=O)S/C(=C\c3c(Cl)cccc3Cl)C2=O)cc1 3145049 XPBUNDOTRJTCSU-UNOMPAQXSA-N 479.385 6.056 0 40 JKAB COc1cc(-c2ccc(NC(=O)Nc3ccccc3)c(OC)c2)ccc1NC(=O)Nc1ccccc1 3195089 GXJFBJCKJYSFHH-UHFFFAOYSA-N 482.540 6.659 0 40 JKAB COc1cc(CCC(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc(OC)c1OC 3231191 BVDZDWLZSNCQGN-UHFFFAOYSA-N 480.011 5.081 0 40 JKAB Cc1ccc(C(=O)[C@H]2Sc3nnc(C4CCCCC4)n3N[C@@H]2c2cccc(Cl)c2Cl)cc1 3245197 ICZBXBRBLFKNHE-IRLDBZIGSA-N 487.456 6.583 0 40 JKAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)c(C)cc3C)nnc12 3473345 DMTBKOQJQGAHRV-UHFFFAOYSA-N 498.608 5.001 0 40 JKAB CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)n1Cc1ccccc1)N(C)C 3552220 GLQYAJWGCYXPBL-YWZLYKJASA-N 492.476 5.765 0 40 JKAB O=C(c1ccc2ccccc2c1)c1noc(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1 3848871 LNPRCHDEHYXEEH-UHFFFAOYSA-N 473.937 6.212 0 40 JKAB biogenic CCN(CC)c1ccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1 4082444 KQNKPIUCVZEPCE-IZZDOVSWSA-N 482.216 5.718 0 40 JKAB N=c1oc2c(Br)cc(Br)cc2cc1-c1nc(-c2cccs2)cs1 4632856 CJGMOLWJOWYGHI-UHFFFAOYSA-N 468.195 6.289 0 40 JKAB CC(C)(C)[C@@H]1CC[C@H]2c3c([nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2C1 5957648 IKTVSAXCEBKIPT-KTZMXWBTSA-N 470.569 5.699 0 40 JKAB O=C(NC1CCCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(=O)NC1CCCCCCC1 6073441 VIOATEVOXFQIEU-UHFFFAOYSA-N 458.487 5.351 0 40 JKAB COc1ccc(-c2ccc(-c3nnn(CC(=O)Nc4ccccc4-c4ccccc4)n3)cc2)cc1 7060302 LWEIWXDQWJTVBV-UHFFFAOYSA-N 461.525 5.321 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1)c1ccccc1F 8587332 DBPJJZLNQPUXJP-UHFFFAOYSA-N 495.601 5.256 0 40 JKAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2cccs2)cc1 8591815 AJWQNEZLSJREFF-OAQYLSRUSA-N 483.977 5.166 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2)o1 8666978 HUFWVRPOOHGZAY-MUUNZHRXSA-N 469.585 5.835 0 40 JKAB CC(=O)Nc1ccc(-c2csc(NC(=O)Cc3csc(-c4cccc(Cl)c4)n3)n2)cc1 8703878 ZBLQLDYLWWIZPW-UHFFFAOYSA-N 468.991 5.727 0 40 JKAB Cc1cccc(NC(=O)C2(N(Cc3ccco3)C(=O)Cc3c[nH]c4ccccc34)CCCCC2)c1 8712194 MKFGKTZJLOLLAJ-UHFFFAOYSA-N 469.585 5.982 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(C)n3C3CCCCC3)cc2)cc1 8733918 XBBCBYZVEANJHY-UHFFFAOYSA-N 479.606 5.083 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Cc3ccccc3)n2-c2cccc(C)c2)c1C 8746811 QREDEKGGDAVJTQ-UHFFFAOYSA-N 458.587 5.289 0 40 JKAB C[C@H](c1nnc(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 8747102 UDFVNYLJSZVULS-HXOBKFHXSA-N 493.583 5.640 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1F)c1ccccc1Cl 8810388 GUYSSHJPMRSDFB-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB C[C@@H](Sc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)C(=O)NCc1ccco1 8824943 PLDRMZBBQYBFCM-OAHLLOKOSA-N 490.972 5.995 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(N)=C(C(=O)OCC)[C@H]1c1ccc(Cl)cc1 8857367 QAIYMFZZYMPHLP-FQEVSTJZSA-N 475.372 5.168 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)cc1 8869438 KXJURNGZYBLUNH-AREMUKBSSA-N 453.538 5.760 0 40 JKAB Cc1ccc(-n2nc3c(c2NC(=O)c2cc(Br)ccc2Cl)CSC3)cc1C 8882773 HBZFGGUBXRKGRA-UHFFFAOYSA-N 462.800 5.904 0 40 JKAB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C(N)=O)C1 8896721 PHRYHTZLIATKDD-QMMMGPOBSA-N 498.482 5.620 0 40 JKAB CCCCSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1 8969353 MOYVOLHXEISEPY-UHFFFAOYSA-N 455.657 5.318 0 40 JKAB Cn1c(NC(=O)c2ccc(C(C)(C)C)cc2)c(-c2cccc3ccccc23)c(=O)c2ccccc21 8994411 XJHZODXSQOZTSO-UHFFFAOYSA-N 460.577 6.909 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2ccc(O)cc2)n1-c1cc(Br)ccc1Br 9007559 HLDXRPDWKSLWRV-KPKJPENVSA-N 498.174 5.787 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)cc(OCC)c1OCC 9164817 XLZPTWVDNCBEME-UHFFFAOYSA-N 468.594 5.460 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(OCC)c4)cc3n2)cc1 9190528 BYXCJVWQBARDKC-UHFFFAOYSA-N 487.629 5.597 0 40 JKAB CCOc1ccc(-c2cc(OCC)c3c(C)oc(C)c3/c(=N/c3ccc4c(c3)OCO4)c2)cc1 9234026 TXOIIRHRYAPYJT-BYNJWEBRSA-N 457.526 6.475 0 40 JKAB CCCN(CCC)C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(OC)c(Cl)c1 9238753 RQNCLNOCOGHBNP-SFTDATJTSA-N 486.041 5.015 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9254808 UOMVQWAYUZHPDH-UHFFFAOYSA-N 462.575 5.307 0 40 JKAB Cc1ccc(N2C(=O)N(Cc3ccc(Br)cc3F)c3ccccc3S2(=O)=O)cc1C 9319345 LOXGSBIOAVYTSP-UHFFFAOYSA-N 489.366 5.541 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 9355568 NMUIIJGSBOWBFG-YRVHBCJASA-N 497.425 8.448 0 40 JKAB CCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9424140 NNGVUDOXGYBUGR-DEOSSOPVSA-N 457.636 5.209 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 9435682 WRYOTSAIXKECRY-GOSISDBHSA-N 484.637 5.627 0 40 JKAB COc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)c(OC)c1 9489966 YWJAEXQNXHCGGB-AZUAARDMSA-N 460.456 5.121 0 40 JKAB CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1 9624718 IMCUYUCWKIDQDU-UHFFFAOYSA-N 498.601 5.205 0 40 JKAB Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3ccc(-n4nc(C)cc4C)cc3)cs2)c1 9823407 QNAXZKSKJBYDTA-UHFFFAOYSA-N 474.586 5.101 0 40 JKAB O=C(Cc1c[nH]c2ccccc12)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1 9834915 UPJJLTRWVIJBAQ-UHFFFAOYSA-N 477.674 5.953 0 40 JKAB CC1=C(C(=O)NCc2ccccc2)[C@@H](c2cccc(OCc3ccc(Cl)cc3)c2)n2ncnc2N1 9907025 JVUVWIVOHVODJZ-RUZDIDTESA-N 485.975 5.116 0 40 JKAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)c1ccccc1 9946420 DSUGDOORVABMFW-UHFFFAOYSA-N 460.525 5.247 0 40 JKAB COc1cc(C(=O)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc(OC)c1OC 10042536 CSCHRPJDQJVZQC-UHFFFAOYSA-N 454.935 5.895 0 40 JKAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)CC1 10109444 QSDONTQHOLJUIE-JOCHJYFZSA-N 451.617 5.228 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 10111816 XGSUXSJGTQCNAH-OAQYLSRUSA-N 494.657 5.456 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)N(C)[C@H](C)c2ccc(F)cc2)n1-c1ccccc1 10349303 DWZXVYVTLGQAAU-HXUWFJFHSA-N 490.604 5.606 0 40 JKAB CC(=O)N(c1nc(COC(=O)c2ccccc2COc2ccccc2)cs1)c1ccccc1F 10851702 NJCRXBMPYSGVEM-UHFFFAOYSA-N 476.529 5.903 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCc2ccc(Br)cc2)o1 11904000 LSNWAXYGRRJUJG-SFHVURJKSA-N 490.423 5.933 0 40 JKAB COc1cccc(OCCn2c([C@@H]3CC(=O)N(c4cc(Cl)ccc4OC)C3)nc3ccccc32)c1 12062086 SMFJTSFUPDQHPJ-GOSISDBHSA-N 491.975 5.306 0 40 JKAB Cc1cccc(Cc2cnc(NC(=O)C3=Cc4cc(Br)ccc4OC=C3)s2)c1 12274591 DMBGGPLGVLOGDR-UHFFFAOYSA-N 453.361 5.733 0 40 JKAB CC(C)c1nc2oc3c(=O)n(Cc4ccc(Br)cc4)cnc3c2c2c1COC(C)(C)C2 12325107 ZTFCNTUPAWDUAT-UHFFFAOYSA-N 482.378 5.323 0 40 JKAB O=C(Nc1nc(-c2ccccn2)cs1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 12546774 GYECPTDSKZKGDK-UHFFFAOYSA-N 487.382 6.435 0 40 JKAB O=C(Nc1nc(-c2ccccc2)cs1)[C@@H](c1ccccc1)N1CCN(c2ccccc2)CC1 12569581 SWYKEXPOJRRXQM-RUZDIDTESA-N 454.599 5.312 0 40 JKAB Cc1nn(-c2nc3ccccc3s2)c2nc(-c3ccccc3)c(-c3nc4ccccc4[nH]3)cc12 12575997 NHWMCOBEFNLZQE-UHFFFAOYSA-N 458.550 6.549 0 40 JKAB COc1ccc(NC(=O)CSc2ccccc2C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1OC 12749803 VJVDPJXNEVPNKL-RBUKOAKNSA-N 468.619 5.087 0 40 JKAB CCCOc1c(Cl)cc(C(=O)Nc2c(-c3ccc(F)cc3)nc3sccn23)cc1OC 12786058 QYZOAKRVKIZWKR-UHFFFAOYSA-N 459.930 5.905 0 40 JKAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1cc(C)c(Cl)cc1C(C)C 12853055 CCWHQIXMLOJTEQ-UHFFFAOYSA-N 462.377 5.089 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(Cl)cc4Cl)c3)nn12 12855833 FUDHXYVLSVKZEZ-VQHVLOKHSA-N 458.374 5.682 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(C)cc1Cl)CC2 12872181 XPTFAYCSKKHGEC-XMMPIXPASA-N 456.995 5.313 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499655 KUYDXFWCLKKPPI-AREMUKBSSA-N 496.615 5.316 0 40 JKAB Fc1cccc([C@H](c2nnnn2C2CCCCC2)N(Cc2ccccc2)Cc2cccnc2)c1 13561878 XQLKAJMMDHLDGF-AREMUKBSSA-N 456.569 5.504 0 40 JKAB COc1ccc2nc(Cl)c(CN(C(=O)c3ccc(OC)c(OC)c3)C3CCC(C)CC3)cc2c1 13562035 CVRBVVLIWAQORQ-UHFFFAOYSA-N 483.008 6.135 0 40 JKAB Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)CN4CCCCCC4)sc3C)ccc21 13564982 RLPHXTFZVGIAIX-UHFFFAOYSA-N 488.657 5.444 0 40 JKAB CN(c1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)S(=O)(=O)c1cccs1 13677594 ILEWXKYBJWMMJR-UHFFFAOYSA-N 474.913 5.498 0 40 JKAB COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccc4ccccc4c3)C[C@H]21 13749882 YJIHXKKAEDBRSG-GDLZYMKVSA-N 489.619 6.384 0 40 JKAB O=C([C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1ccccc1)N1CCOCC1 14128515 FIQIVBIZCLDHTH-JOCHJYFZSA-N 483.037 5.406 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14271939 FYRUUJOUAQPXPX-DUXPYHPUSA-N 451.222 5.051 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1 14404900 NYVOJYWIKYWHJB-LICLKQGHSA-N 470.960 6.047 0 40 JKAB CC[C@@H](C)C(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2c([C@@H](CC)OC(C)=O)cc(=O)oc12 14718754 UTENTZJIWUVVPY-FTCHERSRSA-N 498.616 6.682 0 40 JKAB biogenic,in-vitro CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2)o1 15987366 SFIJLMXQJJBWPJ-HXUWFJFHSA-N 450.564 5.652 0 40 JKAB C[C@@H](CC(=O)c1ccccc1)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1 17110541 YZOLQTKVCMCPKT-QHCPKHFHSA-N 486.727 8.926 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)o1 19929153 GLUANZUVQUTRKQ-UHFFFAOYSA-N 469.737 6.048 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(N(CC)S(=O)(=O)c2ccc(C)cc2)cc1 19938023 ATRVGEAEGPDARD-UHFFFAOYSA-N 466.603 5.099 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2C(C)C)c(C)c1 20004827 UZGJBHHGVVDRNJ-VWLOTQADSA-N 478.658 5.572 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1 20016454 QKOJPVYHNCVANU-UHFFFAOYSA-N 494.457 5.072 0 40 JKAB COc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)CCC3CCCCC3)c1)O[C@H]1CCCC[C@H]21 20247780 LLFCQXHGDPMUTB-JYUFKMNQSA-N 477.645 7.149 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc1OC 20411361 IMYULNSRQJOXGW-UHFFFAOYSA-N 475.570 5.762 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 20460122 IYPUCNQTTGJDCO-SANMLTNESA-N 480.630 5.630 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)cc2)cc1 20481460 SKVFENOEMFZOPK-NDEPHWFRSA-N 484.621 5.648 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3ccccc3Cl)CC2)N=C1c1ccc(C)c(C)c1 20578285 DFKSTPDAHSJTME-UHFFFAOYSA-N 455.027 5.935 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(F)c(Cl)c5)o4)cc3n2)cc1 20611284 SUPGFNULSKDZDR-UHFFFAOYSA-N 476.895 6.042 0 40 JKAB CC(C)c1ccc([C@H]2CC(=O)c3cn4nc(SCC(=O)c5ccccc5)nc4nc3C2)cc1 20671748 SIWCNDTYXWGIDQ-HXUWFJFHSA-N 456.571 5.135 0 40 JKAB C[C@@H]1C[C@@H](N(C(=O)/C=C/c2ccco2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 21266939 ADOXIBBDXQAYPE-MUKIWPQTSA-N 452.510 6.099 0 40 JKAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3cc(C)cc(C)c3)cc2)CC1 21579675 POBJXWWOYBANBQ-UHFFFAOYSA-N 477.992 5.180 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)c1 22532733 PXEWAHXNSOODRR-UHFFFAOYSA-N 451.935 5.597 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1 22743216 GRLVBAFIKVBSBE-HSZRJFAPSA-N 485.628 5.488 0 40 JKAB CN1CCN(c2ccc(NC(=O)Cc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)cc2)CC1 28254792 WEVHRRHXJTTZPB-UHFFFAOYSA-N 486.019 5.126 0 40 JKAB Cc1cc(C)cc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1 32116693 DEWOJOUKDFHTAY-UHFFFAOYSA-N 459.571 5.620 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1ccccc1 33362739 QBPBJQAMWXVAPG-QRVIBDJDSA-N 483.948 6.303 0 40 JKAB O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc(-c2ccccc2Cl)o1 35645960 XRZIGAJDTMLVBE-WQRHYEAKSA-N 459.752 6.254 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)cc1 38486853 YXJKQWKKISGOQR-UHFFFAOYSA-N 475.643 5.503 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3cn(CCOc4ccccc4F)c4ccccc34)NC2=S)cc1C 39556656 AFXUPVJZRONKIJ-JLPGSUDCSA-N 485.584 5.738 0 40 JKAB COc1ccc(-c2nc(CN(c3ccccc3OC)S(=O)(=O)c3ccccc3C)c(C)o2)cc1 48989935 KOCVEQLANAXJOT-UHFFFAOYSA-N 478.570 5.371 0 40 JKAB O=C1CSC2=NC(c3ccc(Br)cc3)=C[C@@H](c3ccc(Br)cc3)N12 51329789 KIGMJWAQBHIGRB-INIZCTEOSA-N 464.182 5.239 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)cc1 57489370 RVPDKQDVDZSUOI-UHFFFAOYSA-N 469.563 5.024 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3C)o2)c1 59179613 DUWVJMHCFIYWDH-UHFFFAOYSA-N 490.423 5.882 0 40 JKAB Cc1ccc(-c2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2-c2ccccc2)cc1 59463649 YIZNIASJMIUEFN-UHFFFAOYSA-N 460.602 7.556 0 40 JKAB O=C(CCSc1ccccc1)N(Cc1cccnc1)c1nc2c(C(F)(F)F)cccc2s1 77099358 LHKXUIDTTCWRHB-UHFFFAOYSA-N 473.545 6.426 0 40 JKAB COc1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc1 79193664 LGQYJBOHKNIAPF-HGALLEHASA-N 478.541 5.324 0 40 JKAB COC(=O)CN1[C@@H](c2cccc(F)c2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 95116791 CIYZHGMJYYBIGT-PKTZIBPZSA-N 455.327 5.277 0 40 JKAB Nc1nnc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)s1 96458270 DUIGSUYGHODUNI-PDHWYABUSA-N 473.674 5.159 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCc1cccc(Cl)c1 107033193 AUJLODLZAASLGW-UHFFFAOYSA-N 471.211 7.890 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c(C)c1 113964719 SXDVCKCAEWQROU-QFIPXVFZSA-N 464.631 5.377 0 40 JKAB CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5C[C@H](C)C[C@@H](C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918231 LLKWFOGYGSHBRH-KJLOXJSYSA-N 497.764 6.680 0 40 JKAB CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc(C)c4)C3=O)o2)ccc1Cl 214557776 YSFWRFPNPOFCJA-LPYMAVHISA-N 481.957 6.322 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 222739041 ZHUMIAUPANFTMG-MUUNZHRXSA-N 474.620 5.397 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223027449 XUTWXSBOAIPRFK-MHZLTWQESA-N 492.641 5.037 0 40 JKAB CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223119686 SYCGOMRKHGADMB-DEOSSOPVSA-N 489.830 5.923 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(OC3CCCC3)cc2)cc1)S(C)(=O)=O 223176389 QWZJQBAWBJGCFZ-UHFFFAOYSA-N 492.641 5.843 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 223237515 FLIWSHIEIVIXNR-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223271911 VYZUGNZTEMGBDB-IBGZPJMESA-N 471.812 5.196 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)cc1 223430621 LJXSBPILOOHULY-FTJBHMTQSA-N 454.599 5.362 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)ccc1Cl 223510379 LLLOSXOKVGEDKD-ZEQRLZLVSA-N 460.006 5.402 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)S(=O)(=O)c1ccc(C)cc1 223558269 VOQLRGYCYIOSAG-UHFFFAOYSA-N 498.604 6.291 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC(C)(C)C)cc1 223574716 NTOAODDCECTSKR-JOCHJYFZSA-N 479.448 5.657 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 223685814 IBQOPVWNRPFXRL-CQSZACIVSA-N 473.853 5.433 0 40 JKAB CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 223720985 QDYQIPMMXSRLKR-UHFFFAOYSA-N 484.684 6.248 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 223891549 WLOFEATYQQSQDI-QHCPKHFHSA-N 463.449 5.876 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)c1 223918937 OZJLZDZUIRDVSD-UIOOFZCWSA-N 498.608 5.371 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 223961449 CLXPHPZVNDLECL-QGZVFWFLSA-N 457.401 5.633 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)c2ccccc2O1 223967488 DECDDLXNHXUJCY-HSZRJFAPSA-N 485.466 5.860 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1OCC 223972374 NCLFUVNRCAAFHN-URPBSQGJSA-N 478.614 5.502 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 224021634 CTRVBVUUGYLGME-XMMPIXPASA-N 456.652 5.042 0 40 JKAB COc1ccc(CN(C(=O)CSCc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224047293 FCWXNBJPOCSPTJ-NRFANRHFSA-N 468.663 5.021 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1ccc(Cl)c(C)c1 224205171 LVBFTFNYWRYQLD-UHFFFAOYSA-N 450.749 6.795 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224223542 OKEPLRUGXUSGKI-AREMUKBSSA-N 493.047 5.582 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)c1 224317387 VVIKOFLTVGUZHC-UIOOFZCWSA-N 474.029 7.097 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1c1ccc(Cl)cc1 224457117 IEYBRCXHJNKXAV-XZOQPEGZSA-N 488.041 6.313 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(Br)cc1 224487292 KSICQGOIGYKOSX-VXKWHMMOSA-N 476.403 5.207 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224779825 AUBYTUVJRYFJLA-PMERELPUSA-N 498.667 5.853 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 224810809 PNXKWETWHKSSDK-QFIPXVFZSA-N 481.489 5.974 0 40 JKAB CC[C@H](NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1)c1ccc(OC)c(C)c1 224810913 WAEWGCZYKCQUGD-QFIPXVFZSA-N 490.691 5.171 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 224842836 DWSGESIUWAVNRB-JOCHJYFZSA-N 499.479 5.945 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224876634 YHUDZWYVEOOUGN-ZEQRLZLVSA-N 460.990 5.717 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)ccc1F 224893079 XSBDVLXPNYNNHK-DQEYMECFSA-N 460.578 5.766 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224954406 GAKKKRWUQYRRAG-LJAQVGFWSA-N 486.631 5.766 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 224956826 HUZAUPPXXYKYHL-VWLOTQADSA-N 466.984 5.186 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCCC1 225174435 JNYHFJZTPZJJEH-FQEVSTJZSA-N 454.586 5.194 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 225215725 SFBXROMWWUFYCK-OAQYLSRUSA-N 495.845 5.123 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 225288369 HWRWQBXAHQDZLF-SANMLTNESA-N 463.021 5.439 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccccn2)N1c1ccc(OC2CCCC2)cc1 225362023 VWZOCNQIBDRUJO-SVBPBHIXSA-N 481.625 5.766 0 40 JKAB COc1cc2c(cc1OC)-n1cccc1[C@@H](c1ccc(NC(=O)c3ccccc3SC)cc1)CC2=O 225382301 VWNPHPIFUPWLGQ-OAQYLSRUSA-N 498.604 6.187 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1cccc2ccccc12 225594115 JTWANKZBNMZLBE-GDLZYMKVSA-N 464.609 5.467 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 225632935 ILTZZZZPNFJJCZ-NTKDMRAZSA-N 459.030 5.564 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225650291 JDZWVRFKCNLHQN-CYBMUJFWSA-N 476.231 5.785 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)ccc1OC(C)C 225766828 PECIIYXENSRDMS-UHFFFAOYSA-N 478.416 6.798 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225787594 HSUYUPNJVGCTPL-UHFFFAOYSA-N 487.046 5.908 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225934606 KWFWSGZDOJJRJA-SFHVURJKSA-N 473.090 5.233 0 40 JKAB C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)n2)C1 225981771 FQCVIWAWFIJECX-INIZCTEOSA-N 478.493 5.818 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1nc(N2CCCC2)cc(N2CCCC2)n1 225984951 GFERNLSVILPEEM-UHFFFAOYSA-N 499.128 5.519 0 40 JKAB COc1cc(N)cc(Br)c1NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)cc1 227146449 MBLABYJQPXYSON-UHFFFAOYSA-N 487.397 6.472 0 40 JKAB C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C 253589635 KASALCUNLBTNAA-FHBZXYTHSA-N 472.710 5.601 0 40 JKAB endogenous,in-man CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 253597030 ZBGIZDSLAAVNTK-VMGOQZOXSA-N 481.979 6.056 0 40 JKAB CCCc1cnc(Nc2cc(C)nc([C@@H]3CCN(C(=O)c4n[nH]c5ccc(C)cc45)C3)c2)s1 257245778 IRACOQPUQSXJQP-QGZVFWFLSA-N 460.607 5.357 0 40 JKAB CC1(C(=O)N2CCC[C@H](Cc3cccc4cccnc34)CC2)CCN(C(=O)c2ccccc2)CC1 257285099 PFQLERXCUXEXHV-QHCPKHFHSA-N 469.629 5.349 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)CCc2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)cc2)O3)cc1 257305611 SQTJZPIQRWNKEU-LJAQVGFWSA-N 492.015 5.631 0 40 JKAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCC3(O)CCCCC3)cc2)CC1 257337418 YSRROCPZDFTDSF-GDLZYMKVSA-N 467.650 5.519 0 40 JKAB COc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 260720560 SKJLFMQQQSHIQO-KRWDZBQOSA-N 474.074 5.173 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)o1 260916359 ISCRBCDLJPSSQU-RLSDKQNMSA-N 481.065 6.296 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 260941280 SGQYFCLFUORWPZ-OAQYLSRUSA-N 485.049 5.646 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(F)cc2)cc1 408543280 CMOXLYHAVLYQCL-UHFFFAOYSA-N 497.375 5.365 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3cc(Cl)ccc3C)c(OC)c2)cc1 408554828 FWFLBWDWGYAZAM-UHFFFAOYSA-N 454.954 5.685 0 40 JKAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc2ccccc2c1 408560967 RONUVHXIEWUEDY-UHFFFAOYSA-N 452.583 5.926 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3O)oc2c1 408571437 BARFKNPWKQAGLB-GXDHUFHOSA-N 495.560 6.295 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(Oc2ccccc2)cc1 408617517 DBEBLAPJTUPAKH-UHFFFAOYSA-N 480.586 5.061 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccccc1F)Sc1nnc(-c2ccc(Cl)cc2)o1 408632347 DPZCCKJYYPYSRS-BKUYFWCQSA-N 482.920 6.326 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4cccc5ccccc45)CC3=O)cc2)cc1 408651067 ARKULIVKXYHZHM-JOCHJYFZSA-N 494.547 5.475 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(Cl)c2)cc(C)c1Br 408668395 SQGXLWHLFRUXNY-UHFFFAOYSA-N 481.774 5.010 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 408693224 PZQTZCPXEVFLJM-QHCPKHFHSA-N 472.994 5.554 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(OCC)cc3)n2)cc1 408693596 APAROVDHPSTTHK-UHFFFAOYSA-N 462.937 5.637 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cc(C)ccc3C)n2)c1 408697688 LBLCYDPXIMPHPJ-UHFFFAOYSA-N 462.937 5.474 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@@H](c4ccccc4)[C@@H]3C2=O)cc1C 408731630 MLNDAHMLGAWXLX-QOEIGGFQSA-N 499.566 5.978 0 40 JKAB Cc1ccc2nc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OCC(C)C)sc2c1 408737918 PYIMKGXCHIWRNK-HXUWFJFHSA-N 450.564 5.018 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccccc2OCc2cccc(Cl)c2)S1 408810144 IKDBJCCQJPPKKO-UHFFFAOYSA-N 470.401 6.644 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S1 408814732 SBOBJXMGMBSFMZ-UHFFFAOYSA-N 470.368 5.789 0 40 JKAB Cc1ccc(-c2csc(NC(=O)C[C@H](NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)n2)cc1 408977947 GEUPEHYMBQJAOJ-QHCPKHFHSA-N 491.638 5.475 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2)cc1 408982040 XKBBSFCRYYAZEZ-QFIPXVFZSA-N 477.611 5.167 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409007165 UKLAOBVWAGXOED-UHFFFAOYSA-N 495.403 5.579 0 40 JKAB CCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 409012024 IMKKBWZCTWVKEM-UHFFFAOYSA-N 491.440 5.428 0 40 JKAB CC(C)(C)c1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc(C(C)(C)C)c1O 409054671 VISQZBYZUNNVOS-QNGOZBTKSA-N 471.594 6.242 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)NCc1ccccc1 409098202 KGPWTIUWMRLTEG-UHFFFAOYSA-N 469.397 5.650 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)cc1C 409099197 QWBNFDTVTCGKPZ-UHFFFAOYSA-N 466.969 6.074 0 40 JKAB O=C1Nc2ccccc2S/C1=C\c1c(OCc2ccc(Br)cc2)ccc2ccccc12 409100312 VCFMIAGKUJHWPO-MYYYXRDXSA-N 488.406 7.267 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1 409105400 NDOJXFNJNLBTLP-UHFFFAOYSA-N 466.969 5.690 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1ccc(F)c(Cl)c1 409108289 ZKRLDUMGMFHMEM-UHFFFAOYSA-N 470.932 5.521 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3sc(CC)c(C)c3c(=O)n2-c2ccc(C)cc2)cc1 409109687 JIFSWHGSGWYATK-UHFFFAOYSA-N 477.655 5.920 0 40 JKAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1 409112268 BLPCDVJDHCGFSO-SURISGSSSA-N 452.554 6.022 0 40 JKAB O=C1S/C(=C/c2cc(Br)cc(Br)c2O)C(=O)N1CC1CCCCC1 409139931 PHDNTLOPZPSQAZ-VGOFMYFVSA-N 475.202 5.534 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1cccc(F)c1 409149699 NVKTVJXLRFYWGJ-QHCPKHFHSA-N 467.518 5.233 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1OC 409169029 PBTBVZUVFLMWMZ-NDENLUEZSA-N 474.966 5.203 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(C)cc2C)nc1-c1ccc(Br)cc1 409198121 XQCBTLRORQXGHK-UHFFFAOYSA-N 485.447 6.744 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)C1=O 409217671 RIKJCVRXHYHHGV-DGURAOSJSA-N 494.396 5.950 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2Cl)n1CC 409343020 HGPHTNHZMOJHJR-MRXNPFEDSA-N 486.041 5.044 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(C(C)(C)C)cc2)[C@@H](C(C)C)COc2ccccc2C1=O 643566308 HPMMNYWDQGCQPN-RUZDIDTESA-N 464.650 5.786 0 40 JKAB O=C(C1CCOCC1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3)C2)CC1 643568616 AQTLDSPWPCYALU-UHFFFAOYSA-N 490.688 5.329 0 40 JKAB CN1CCC(CC(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2Cc2ccccc2)CC1 643582134 RYBCYSXTDNUVIY-NDEPHWFRSA-N 483.656 5.363 0 40 JKAB CCN(CCCCOc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1OC)Cc1ccccc1 1772820543 CGZGXSZYVAXOGJ-FBMGVBCBSA-N 498.667 5.974 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](c1ccc(Cl)cc1)N1C(=O)C[C@@H]1c1ccc(OC(C)C)cc1 720310 QNDYEGZWDQXLBA-SHQCIBLASA-N 477.004 6.397 0 40 JKAB COc1cc2cc(C)c3nnc(SCC(=O)Nc4cccc5ccccc45)n3c2cc1OC 877359 GILSTOCTGACGAC-UHFFFAOYSA-N 458.543 5.092 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccnc3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 883163 IDFCASIIIOXRMR-UHFFFAOYSA-N 463.006 5.593 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)Nc2cccc(C)c2)cc1 883999 LWUFINFAVKXIJS-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 888194 MDWNAACPCMGTJB-UHFFFAOYSA-N 464.978 5.717 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCc3ccccc3)cc2c1 916760 FHNRVCIJDCPSGY-UHFFFAOYSA-N 455.627 5.210 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CCc1ccccc1 924689 RYPHDACPIHPLQD-UHFFFAOYSA-N 479.627 5.057 0 40 JKAB COc1ccc(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)cc2)cc1Cl 937780 SBSNOBJJKUVIOM-GOSISDBHSA-N 466.965 5.932 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc(Cl)c1O 1013164 CMBXBIGUMRBGDI-ZWSORDCHSA-N 468.314 5.063 0 40 JKAB Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2O)n1CCc1ccccc1 1223714 YOCQZAZLUDLJFU-IBGZPJMESA-N 458.587 5.321 0 40 JKAB Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCO3)cc1 1331651 DMVPYVKHPDOXNU-NDEPHWFRSA-N 498.604 5.419 0 40 JKAB Cc1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2F)c1 1332211 XAHAATUFMRSYQX-XMMPIXPASA-N 458.468 5.090 0 40 JKAB Cc1nc(C)c(C(=O)N(c2cccc(C)c2C)[C@@H](C(=O)NCc2ccco2)c2ccccc2)s1 1365018 MQUGEYXDLLGQCG-XMMPIXPASA-N 473.598 5.674 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](CC)c3nnnn3C3CCCCC3)cc2c1 1374033 OVYJXENYSHIJOU-VWLOTQADSA-N 490.677 5.797 0 40 JKAB CSc1ccc([C@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCC(C)CC2)cc1 1448849 PCNGYBSJIBSTMX-HSZRJFAPSA-N 454.661 6.753 0 40 JKAB CC(C)(C)c1ccc(OCCSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1 1746359 OIMNVNNTEZPCSZ-UHFFFAOYSA-N 476.667 6.405 0 40 JKAB COc1ccc(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1799344 WMQKPOXOROUNJS-UHFFFAOYSA-N 462.977 6.365 0 40 JKAB COc1ccc(-c2c/c(=N\c3ccc(OC(=O)c4cccnc4)cc3)c3cc(C)ccc3o2)cc1 1892346 CPYISBQJANVPFP-GKPLWNPISA-N 462.505 6.263 0 40 JKAB CCOC(=O)[C@@H](Sc1nc2c(c(=O)[nH]1)[C@](C)(C1CCCCC1)Cc1ccccc1-2)c1ccccc1 2117701 RESGVPIUXWHMPI-SVEHJYQDSA-N 488.653 6.228 0 40 JKAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)c(O)c2)cc1C 2145401 PWDOQHRGZJHQEE-UHFFFAOYSA-N 489.597 5.833 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)Nc4ccc(C)cc4)c(C)c3)cc2C)cc1 2167493 XVZGNXBKPQAYFT-UHFFFAOYSA-N 478.596 7.875 0 40 JKAB O=C(CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)Nc1cccc2ccccc12 2189774 FFKNCUAKAKYMOH-UHFFFAOYSA-N 475.577 5.912 0 40 JKAB Cc1c(CCC(C)C)c(=O)oc2cc(OCC(=O)Nc3ccc(Br)cc3)ccc12 2241493 GEAWETDAZNRBES-UHFFFAOYSA-N 458.352 5.470 0 40 JKAB CCCCCCc1c(C)c2ccc(OCC(=O)c3ccc(Br)cc3)cc2oc1=O 2247680 QTWLADTVITVQQY-UHFFFAOYSA-N 457.364 6.248 0 40 JKAB CCc1ccc(OCC(=O)Nc2c(C(=O)c3ccc(OC)c(Cl)c3)oc3ccccc23)cc1 2257535 SGGUGLAYZOTJIQ-UHFFFAOYSA-N 463.917 5.906 0 40 JKAB CCCCCOC(=O)c1c(NC(=O)c2ccccc2)n(C2CCCCC2)c2nc3ccccc3nc12 2281892 CIAXYQQYWHJFCS-UHFFFAOYSA-N 484.600 6.689 0 40 JKAB Cc1ccccc1-c1nc2s/c(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2n1 2370721 PFGFFCGYZVPSGM-ODLFYWEKSA-N 454.338 5.241 0 40 JKAB CC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(SCCc5ccccc5)ncnc4c23)CO1 2375080 SGGVEYSXYSQGNB-UHFFFAOYSA-N 483.662 7.093 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCC(=O)c4ccccc4)n12)C[C@@](C)(CC)OC3 2427748 SKNBLVARRWGJGE-XMMPIXPASA-N 498.699 6.058 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 2448548 BCNRZZBCNWKGOA-UHFFFAOYSA-N 489.910 5.732 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)N4CCCCC4)n2)Cc2cc(C)ccc2O3)cc1 2691492 JKGOWNVXVLTHFX-UHFFFAOYSA-N 461.587 5.262 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4C)n2)Cc2cccc(C)c2O3)cc1 2713412 OAOBBWRMAWQGIV-UHFFFAOYSA-N 483.593 6.196 0 40 JKAB Fc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)cc1 2714662 XWMCSVPLRKKJNP-UHFFFAOYSA-N 483.978 6.207 0 40 JKAB CC[C@@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)Nc1ccc(OC)cc1 2969586 MPDUSRISHOJOBI-JOCHJYFZSA-N 469.570 5.463 0 40 JKAB Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1Cl 3012188 NOGQHEQVQOATFV-HNAYVOBHSA-N 478.858 5.486 0 40 JKAB Cc1c(OCc2c(Cl)cccc2Cl)c(=O)ccn1-c1ncc(C(F)(F)F)cc1Cl 3128598 NLEVDYUFEWEWJK-UHFFFAOYSA-N 463.670 6.099 0 40 JKAB Cc1ccc(-c2csc3nc(SCc4c(C)noc4C)n(-c4ccccc4)c(=O)c23)cc1 3199401 BCWYEGKDUCSPKS-UHFFFAOYSA-N 459.596 6.320 0 40 JKAB Cc1ccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c(Br)c1 3276243 AKBCEMIOBBINEW-UHFFFAOYSA-N 452.304 5.177 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2cccc(C(F)(F)F)c2)cc1 3293083 PJIQGADHSSNFBJ-UHFFFAOYSA-N 469.532 6.568 0 40 JKAB O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)Nc1cccc(Br)c1 3293095 CETAPBIOIKNHRX-UHFFFAOYSA-N 486.869 5.977 0 40 JKAB O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 3305542 YWMABTANRWNTIN-UHFFFAOYSA-N 495.532 5.781 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(N2CCCCC2)cc1 3307366 MMHXKIHJSHZNAG-UHFFFAOYSA-N 488.588 5.246 0 40 JKAB COc1ccc2c(Cl)c(C(=O)OCC(=O)N(C3CCCCC3)C3CCCCC3)sc2c1Cl 3322761 KPHXLNZNQZTGRU-UHFFFAOYSA-N 498.472 6.868 0 40 JKAB Cc1c(NC(=O)c2oc3ccccc3c2CSCc2ccccc2)c(=O)n(-c2ccccc2)n1C 3374839 JMBRXJSLTNJGBC-UHFFFAOYSA-N 483.593 5.916 0 40 JKAB CN(Cc1ccc(OC(F)F)cc1)[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 3421842 LRDUFSLLQAAJAY-NRFANRHFSA-N 465.327 6.407 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nc(-c4cccs4)nc4ccccc34)ccc21 3433971 SNAHABMBJGGSQS-UHFFFAOYSA-N 494.645 7.217 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4cccc(-c5nc6ccccc6[nH]5)c4)cc3C2=O)cc1C 4067005 WZCBIHPVFCBYFB-UHFFFAOYSA-N 486.531 5.900 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C)CC[C@@]23C)C1(C)C 5731933 UMRPOGLIBDXFNK-SZNUHOTLSA-N 468.766 8.740 0 40 JKAB CCOc1ccc(NC(=S)N(CCN(CC)CC)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 6078266 YIKWZYMGEZNUBA-UHFFFAOYSA-N 480.678 5.084 0 40 JKAB CCOC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccc4ccccc4c3)cc12 6142492 ROMRPDXZKUYEGK-UHFFFAOYSA-N 488.359 5.634 0 40 JKAB CCCCc1ccc(-n2c(N)c(C(=O)NCc3ccccc3Cl)c3nc4ccccc4nc32)cc1 6150493 YEBVBUQQQNBDKS-UHFFFAOYSA-N 484.003 6.082 0 40 JKAB COc1cc(OC)cc(C(=O)Oc2ccc3c(=O)c(Oc4ccc5ccccc5c4)coc3c2)c1 6162623 SIIZIEXCCPQTIB-UHFFFAOYSA-N 468.461 5.975 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2cnc3ccccc32)c2ccccc2C)o1 6443969 FFEHJUMTHSKLDV-NDEPHWFRSA-N 484.600 5.470 0 40 JKAB CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(C=C(c3ccccc3)OC2=O)[C@H]1c1ccccc1 8430797 WMEBFYTTYMZEHV-HOFKKMOUSA-N 472.928 5.200 0 40 JKAB O[C@@H](CNCc1ccco1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 8432035 RYVUHZJKNGXKGM-SANMLTNESA-N 472.588 6.872 0 40 JKAB Cc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21 8606479 IXWJXOHTPMFDAH-NRFANRHFSA-N 474.004 6.378 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@]5(C[C@]4(C)[C@@H]3CC[C@]12C)Nc1ccccc1S5 8615747 MNGCIVGVBXHUSG-KKXKRBQASA-N 479.818 9.632 0 40 JKAB CCOC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(C)cc3)c(N)c2[C@H]1c1ccc(C(=O)OC)cc1 8733683 HDEKTJZSBJSERL-FQEVSTJZSA-N 490.581 5.051 0 40 JKAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3cc(Cl)ccc3C)c2c1 8756937 HDILBUUHXXXLQD-UHFFFAOYSA-N 475.976 5.531 0 40 JKAB Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccc(Cl)cc3)s2)cc1C 8769392 CGQRAOYZHVELJP-UHFFFAOYSA-N 481.046 7.412 0 40 JKAB CC(C)(C)c1ccc(C2=N/C(=C\c3ccccc3OS(=O)(=O)c3ccccc3)C(=O)O2)cc1 8826709 RJGQFSGGAHXLAT-XLNRJJMWSA-N 461.539 5.096 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(OC(C)C)c4)c3)nc2c1 8831033 QNPFLKSHFXUCNA-UHFFFAOYSA-N 459.571 6.026 0 40 JKAB CCCCOc1ccc(S(=O)(=O)N2CCS[C@@H]2c2ccc(OC)c(Br)c2)cc1 8834510 NGCZCKQESUPKIG-HXUWFJFHSA-N 486.453 5.073 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 8901235 UHLJRRWBIXDBHC-UHFFFAOYSA-N 487.983 7.179 0 40 JKAB CC(C)Sc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)n1 8917014 AOSFMLDSESBWMA-UHFFFAOYSA-N 451.935 5.860 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4cccc(C)c4)N3C2=O)cc1 8918520 YJOGZWYTQBWFNM-AHWVRZQESA-N 451.526 5.358 0 40 JKAB biogenic Cc1ccc(C)c(OCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1C 9076158 DSMFECNPBJVGCV-UHFFFAOYSA-N 461.005 6.891 0 40 JKAB CCOc1ccc(N=[P@@](Oc2ccc(F)cc2)(c2ccc(C)o2)C(C)(C)C)c([N+](=O)[O-])c1 9086736 QEFGZDRDJBHSFC-JGCGQSQUSA-N 460.442 6.985 0 40 JKAB Cc1ccccc1-c1nc2c(c(SCc3ccc(F)cc3Cl)n1)Cc1c(CO)cnc(C)c1O2 9116424 ZJUFFHZEGPWMHV-UHFFFAOYSA-N 493.991 6.429 0 40 JKAB CCC1=NN(c2ccccc2)[C@@]2(SC(C(=O)OC)=NN2c2ccccc2Cl)c2ccccc21 9159475 IGACVGHPVXAYPU-VWLOTQADSA-N 476.989 5.825 0 40 JKAB COc1ccc(-c2nnc(SCCN3c4cccc5cccc(c45)S3(=O)=O)n2CC(C)C)cc1 9169978 KPHRHUVMIIUQQH-UHFFFAOYSA-N 494.642 5.064 0 40 JKAB Cc1cc(O)c(-c2[nH]nc3c2[C@H](c2cccc(Oc4ccccc4)c2)N(CCO)C3=O)cc1Cl 9243012 WCZVPZXHZVGQAN-VWLOTQADSA-N 475.932 5.074 0 40 JKAB CCOc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1ccc(Cl)cc1 9250201 HLZXPCPMVHZBKJ-UHFFFAOYSA-N 469.994 5.734 0 40 JKAB Cc1ccc(NC(=O)C2=C(c3ccccc3)N=C(S)N[C@H]2c2cccc(OC(C)C)c2)cc1 9304801 XROBCXQJNHJVLS-VWLOTQADSA-N 457.599 5.762 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2cccc(N3CCCC3=O)c2)n1-c1ccccc1 9368765 VPNWHOUENDLXSU-UHFFFAOYSA-N 484.581 5.045 0 40 JKAB O=C(NCCn1cc(SCc2ccc(Cl)cc2)c2ccccc21)c1ccc(Cl)cc1 9391883 URXSQQVPKSCSFX-UHFFFAOYSA-N 455.410 6.670 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cs2)cc1 9442072 BAKYGUKUFSGEPM-UHFFFAOYSA-N 493.585 5.941 0 40 JKAB COc1cc([C@@H](Nc2ccccc2)[P@@](=O)(OC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC 9466115 ZXJAGBYSAQFYHH-UXCMTWRGSA-N 498.560 5.918 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c1 9491632 VFGZGMQBBOYKQE-SANMLTNESA-N 466.541 5.461 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc(NC(=O)c3ccco3)cc2)cc1 9492113 KNHXTEWNJJQZLT-SANMLTNESA-N 495.535 5.297 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCCCCCc1nc(-c2cccs2)no1 9503995 FRAVBLXIRJWXJJ-UHFFFAOYSA-N 473.961 5.228 0 40 JKAB CN(C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1)[C@H]1CCCc2ccccc21 9513450 HKGQDKWAOYIDCI-DEOSSOPVSA-N 469.614 5.017 0 40 JKAB Cc1ccc(-c2n[nH]c(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)n2)cc1 9514360 YQHJIHRPCKZVJH-QGZVFWFLSA-N 465.629 5.373 0 40 JKAB CCOc1cccc2sc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nc12 9543153 GFRKHRPZKRAENH-UHFFFAOYSA-N 457.599 5.176 0 40 JKAB O=c1c(=O)n(Cc2c(-c3ccccc3)nc3sccn23)c2cc(Cl)ccc2n1Cc1ccccc1 9546052 KOTGTVUWHQPHRD-UHFFFAOYSA-N 498.995 5.289 0 40 JKAB O=C(O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1nn(-c2ccccc2)c(=O)c2ccccc12 9634215 QMXVTXAPJOFYRT-SANMLTNESA-N 493.494 5.062 0 40 JKAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3)c1nc2ccccc2s1 9767304 PIDWGOLXVXAMTG-UONOGXRCSA-N 469.657 5.589 0 40 JKAB C[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)Nc1ccccc1-c1ccccc1 9790702 OJWVIMSNCTUTNS-MOPGFXCFSA-N 489.620 5.815 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)o2)cc1 9877390 MUCSYCSUXQCFEG-UHFFFAOYSA-N 490.633 5.425 0 40 JKAB COc1cccc(NCc2nnc(SCc3cc(-c4ccccc4)on3)n2C2CCCCC2)c1 10036832 WCCSQFCCPDLJPC-UHFFFAOYSA-N 475.618 6.351 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 10327982 VFXCQAXDVZQCHY-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB CCCCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 11565899 TXSIOIOWBIIXTA-UHFFFAOYSA-N 451.032 5.153 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1C[C@@H](c1ccco1)N1CCCC1 11913778 KQHSXMFXZNLTBA-GBXCKJPGSA-N 474.944 5.422 0 40 JKAB O=c1c(Cc2ccccc2)c(O)ccn1-c1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1 12338426 AZBDWQSKYXGKIT-UHFFFAOYSA-N 472.850 5.993 0 40 JKAB FC(F)(F)c1cccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCc2ccccc2-3)c1 12562044 FBDODCUZLBNPCQ-UHFFFAOYSA-N 470.312 6.301 0 40 JKAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)ccc21 12595258 PGGQGMDOCNTZOX-DHIUTWEWSA-N 454.551 5.728 0 40 JKAB Cc1ccc(-c2csc3nc(SCC(=O)c4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)cc1 12625143 QRQOSRGAMOLGPN-UHFFFAOYSA-N 486.593 6.537 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1OCC 12629885 FTASUWWCJAGARH-STZFKDTASA-N 490.419 6.263 0 40 JKAB Cc1ccc(-n2c(SCc3c(-c4ccccc4)nc4sccn34)nnc2-c2ccccc2)cc1C 12636462 VXIBIESZCZBLBD-UHFFFAOYSA-N 493.661 7.220 0 40 JKAB O=C(CSc1nnc2n(Cc3ccc(F)cc3)c3ccccc3n12)Nc1ccccc1C(F)(F)F 13084086 VMSLUXASZCAEQX-UHFFFAOYSA-N 499.493 5.621 0 40 JKAB CCc1ccc2c(CC(=O)Oc3ccc(N(C)S(=O)(=O)c4cc(C)ccc4C)cc3)coc2c1 13109365 DWKCPTVBJDXOEW-UHFFFAOYSA-N 477.582 5.585 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)cc12 13114255 QMPWOTMJTUKXHB-ZDUSSCGKSA-N 466.950 5.080 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2cccs2)CC3)c1 13129219 ISHSBBBUZNBWDW-XDJHFCHBSA-N 468.578 6.195 0 40 JKAB O=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(-c2ccccc2)cc1 13152087 RUUIIXBPIYJULM-UHFFFAOYSA-N 453.450 5.795 0 40 JKAB in-vitro COc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)Cc2cccs2)cc1 13498009 JKALQTOHIZRZQX-HHHXNRCGSA-N 476.642 5.171 0 40 JKAB Cc1ccc2cc(CN(C3CCCCC3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1C 13499139 UERMRJRWSQXSKQ-MHZLTWQESA-N 490.696 6.169 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13681471 LAGWJESWPGUZEW-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2CC)cc1 13842236 DFALFKSBLAEOIF-UHFFFAOYSA-N 465.406 5.477 0 40 JKAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 13844249 KNQJXJZHYBQQLH-UHFFFAOYSA-N 492.215 5.739 0 40 JKAB COc1ccc(-c2nc(N(Cc3ccccc3)C(=O)CSc3ccccc3)sc2C)cc1 13940304 OPSJCQRRIBJVMK-UHFFFAOYSA-N 460.624 6.453 0 40 JKAB COc1cccc(/C=C/C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1OC 14166640 VXQVQVLIPFOIPL-ISLYRVAYSA-N 453.542 5.228 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 14273068 QRTANGIZYIDAQW-UHFFFAOYSA-N 468.553 6.750 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccc(N3CCCCC3)cc2)cc2ccccc2c1Br 14274806 OXOONSLLYBBDTC-UHFFFAOYSA-N 498.446 5.728 0 40 JKAB C=C(NC(=O)c1ccc(-c2ccccc2)cc1)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 15225538 GCGJZKNTUGZAKH-UHFFFAOYSA-N 465.940 7.128 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15303808 MAHQBBUKRGJUPB-UHFFFAOYSA-N 496.243 5.017 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1cc(C)ccc1C 15783658 PDTPURDCYMNPDX-LOSJGSFVSA-N 496.636 5.655 0 40 JKAB O=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccc(OC(F)(F)F)cc1 16045009 DXTFKGGJKOXGEV-UHFFFAOYSA-N 479.479 6.681 0 40 JKAB Cc1ccc(S[C@H]2CSc3nc(=O)c4c5c(sc4n3[C@@H]2c2ccccc2)CCCC5)cc1 16779168 ZVOVFWJSITYQJN-JTHBVZDNSA-N 476.692 6.501 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 20150992 BNGCGHXSWXOPCC-XYOKQWHBSA-N 454.309 6.658 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCc1ccc(Cl)cc1 20468125 VMXISAGGKHHDJJ-HAHDFKILSA-N 475.972 6.570 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC[C@@H](C)C4)cc3)cc2)c(C)c1 20483409 SHEOJPQLRYWAJI-OAQYLSRUSA-N 491.657 5.588 0 40 JKAB C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2F)cc1 20572277 KCPOKYPTHUPWFD-AWEZNQCLSA-N 491.560 5.443 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccc(Br)c2)n2c1nc1ccccc12 20675779 PNZFXMJQQPPIGR-SFTDATJTSA-N 484.394 5.104 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)c(Cl)c1 21124287 HLSUKBZXTZMXPR-UHFFFAOYSA-N 478.420 5.014 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1 21578321 BQINLEHFOFYRQM-OAHLLOKOSA-N 498.838 5.502 0 40 JKAB CC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 22227349 YDSXFOKJGDDUGJ-MGBGTMOVSA-N 478.595 5.195 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc2ccccc2c1 22274187 RVLWSTSBBIULDX-UHFFFAOYSA-N 450.947 5.327 0 40 JKAB COc1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 22277076 QGZNFLFZPNNYKS-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c(F)c1F 22710225 OZOMNQFQPKRVFV-UHFFFAOYSA-N 474.454 6.054 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccc(C)c(C)c4)cc3)nc2c1 22745693 JVCKCMHNGAJPEC-KRWDZBQOSA-N 487.625 6.517 0 40 JKAB O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)[C@H]1CCCN(C(=O)c2ccco2)C1 25349803 OJYYIFMWGFLWQM-RXVVDRJESA-N 475.976 5.215 0 40 JKAB COc1cc(/C=C2\SC(=S)N=C2O)cc(I)c1OCc1ccccc1C 26464755 ILFRZFWGQGAKMC-SXGWCWSVSA-N 497.379 5.516 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3cc(C)cc(C)c3)CC2=O)cc1 27789045 VYWOJWYSMOEUAJ-NRFANRHFSA-N 455.558 5.261 0 40 JKAB O[C@H](CNCCc1c[nH]c2ccccc12)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 28464445 BBTFHKNAZNYZNG-LJQANCHMSA-N 452.385 5.776 0 40 JKAB CC(=O)Nc1ccc(Nc2nnc(SCc3ccc(C(C)(C)C)cc3)n(-n3cccc3)c2=O)cc1 28534888 NPWYCRWVWQABRV-UHFFFAOYSA-N 488.617 5.043 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3cc(C)ccc3C)cc2Cl)cc1 30757090 PTTNBWSVRAKUAJ-GOSISDBHSA-N 456.995 5.557 0 40 JKAB CCc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 30872185 RKOYXOYOAQSUKE-MHZLTWQESA-N 494.657 5.357 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(C/C=C/c2ccccc2)CC1 32104377 KPLNUOFKEQMIBV-HLBRERCFSA-N 481.596 5.204 0 40 JKAB CCOc1cc([C@@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2Cc2ccccc2)ccc1O 32593845 BGYHKUUXKPDKKZ-AREMUKBSSA-N 453.542 5.245 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(O)cc(-c3sc(-c4ccccc4)nc3C)n2)c(Cl)c1 33170086 PTGSHARHLPZYNG-UHFFFAOYSA-N 483.018 5.974 0 40 JKAB O=C(CSc1nccn1-c1cccc(C(=O)Nc2ccccc2)c1)Nc1cc(F)ccc1F 33265132 QMAUTUSVGHVSHF-UHFFFAOYSA-N 464.497 5.134 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)cc1Br 34852679 SSVKEWXOMYTUCV-UHFFFAOYSA-N 482.831 5.228 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cccc(COc3ccccc3)c2)cc1)c1cccc(Cl)c1 35264084 FCBVABWUPXDVGZ-UHFFFAOYSA-N 456.929 6.424 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 35269914 ZUJPQHSUPCBPSV-UHFFFAOYSA-N 453.951 5.118 0 40 JKAB COc1ccc([C@@H]2N[C@@H](c3ccc(OC)cc3)[C@@H](c3ccccc3)C(=O)[C@H]2c2ccccc2)cc1 35945775 VSSKKPICNJFIMN-XJYHXZFBSA-N 463.577 6.226 0 40 JKAB CCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCc4cc(OCc5ccc(F)cc5)ccc4[C@H]3CC[C@]12C 36055851 IYDDXZIYBLCCFG-JLAXRDTJSA-N 464.621 7.363 0 40 JKAB Cc1ccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1Cl 57316239 GSNOAJHPAGINDZ-UHFFFAOYSA-N 463.784 5.475 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)c(Cl)c1 57428512 ODJUADXBHBAOOV-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)c(C)c1 57489451 FFYOKUJPGQVXLC-UHFFFAOYSA-N 469.563 5.024 0 40 JKAB CC(C)(C)OC(=O)N[C@@H]1CCc2nc(-c3cccnc3)nc(Nc3ccc(Cl)cc3)c2C1 57774953 ALYHWZJQUUZWRS-GOSISDBHSA-N 451.958 5.318 0 40 JKAB C/C(=C/C=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 70665164 WIDIORLKUZCAMX-DWTZTWIMSA-N 492.747 9.005 0 40 JKAB biogenic CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 71328016 STTKOVHUFNHFHF-UHFFFAOYSA-N 481.618 5.351 0 40 JKAB Cc1ccc(Nc2ccccc2NS(=O)(=O)c2ccc(NC(=O)c3ccncc3)cc2)cc1 95350578 FLVVCLVRXLKGNX-UHFFFAOYSA-N 458.543 5.187 0 40 JKAB COC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114821 PHZJOEYAYQOVOI-FQEVSTJZSA-N 474.509 5.353 0 40 JKAB biogenic Cc1ccccc1C(=O)N1N=C(c2nc3ccccc3[nH]2)C[C@H]1c1cccc(Br)c1 97165876 BXUOTLAWRHDGDE-QFIPXVFZSA-N 459.347 5.625 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2NC(=O)C23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)c1 100186046 BHRCMWSTBZIPCV-RIZNVZOMSA-N 467.407 5.920 0 40 JKAB CCCCCn1c(-c2ccc(C)cc2)c(NC(=O)c2cccs2)s/c1=N/c1ccccc1 100857902 YVGAWVGRYJYFMP-CYYJNZCTSA-N 461.656 7.261 0 40 JKAB CCOc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(C(F)(F)F)nn32)cc1OC 101513509 NZBWMFUZHXNHSW-MRXNPFEDSA-N 450.848 5.414 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(CC(C)C)cc1 102187841 AIHDAPMXABDLBI-MPJJRAAHSA-N 483.630 5.784 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1Cl 102693816 UEOMMGWREDPZEA-YPAWHYETSA-N 497.776 5.462 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)cc2)cc1 103032020 UHGZHSKRQHZBMN-JRINMYIISA-N 470.635 5.077 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OC(=O)c1ccc(F)cc1 106696859 SBCCBAALGCMDSI-UCQKPKSFSA-N 495.503 5.819 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O)Nc1ccccc1 106711970 KPEPOFIWUIQFEF-OYKKKHCWSA-N 485.540 5.504 0 40 JKAB C[Si](C)(c1ccccc1C(=O)Nc1ccccc1)c1ccccc1C(=O)Nc1ccccc1 195770432 MCRSUMPUEYCMHM-UHFFFAOYSA-N 450.614 5.014 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Cl)c1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 222400119 LLRUGDJYLAMRHC-QYOFDKIESA-N 480.389 5.291 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222584117 BGJLOJARXYPHBF-NDEPHWFRSA-N 472.629 5.095 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1 222636677 HWVFTDLBSHMHLS-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 222672273 DNDBEPYCWBAYHR-SANMLTNESA-N 481.011 5.434 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 222751847 OBJVGHYIWLEEFI-SANMLTNESA-N 499.001 5.573 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1)c1ccc2c(c1)CCCC2 223054002 MCTFUQZQSMDIRW-MHZLTWQESA-N 492.641 5.280 0 40 JKAB O=C(NCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223062564 WVPSNISYERRTDN-LJAQVGFWSA-N 462.593 5.186 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223176421 MYKWQEKBQOAUJM-SFHVURJKSA-N 465.421 5.486 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccc(OC)c(C)c1 223242615 CKWGNAOBIJWTOC-HSZRJFAPSA-N 480.630 5.611 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 223419734 ZLURHLFPKQFJFJ-INIZCTEOSA-N 485.452 5.699 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1C 223484364 YLGSOJWFUBUJRM-GOSISDBHSA-N 470.557 5.054 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1 223528024 CGFYWVYLAVEGQB-UHFFFAOYSA-N 464.631 5.467 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)o1 223554935 DQGBXAMOJWGITP-RPWUZVMVSA-N 460.990 5.871 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 223570245 IBQQOEFUTMDUAY-JOCHJYFZSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)c(C)c1 223686490 AZOYWDRTPDYFHC-LXFBAYGMSA-N 490.619 5.376 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 223732435 NAZGUROIBZLEDE-HHHXNRCGSA-N 490.669 5.013 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 223806887 FJQROQLTPNPFOW-GOSISDBHSA-N 493.500 6.011 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223814760 XQTHFFRCRNUWPK-IBGZPJMESA-N 459.055 5.358 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n(-c2ccccc2)c1C 223879212 KHMANEPLYWCGJN-FTJBHMTQSA-N 454.599 5.680 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(C3CCCCC3)c2)N1c1ccc(N2CCOCC2)cc1 223954485 JMCYPOFVCJIYDM-KAYWLYCHSA-N 487.673 5.402 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C(C)C 224034908 FOXGSSHWBUGGFS-UHFFFAOYSA-N 466.934 5.476 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)ccc1NC(=O)C(C)C 224078794 XNULWUVDJOEDJB-LEWJYISDSA-N 471.051 5.877 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224196466 UJXSCJFEIMDXQU-DNQXCXABSA-N 462.981 6.150 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)C 224281168 LYUKHLGIWGEQJV-VWLOTQADSA-N 450.623 5.363 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 224380021 JURVPQQQYJNOLO-FTJBHMTQSA-N 474.029 7.296 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224412717 AVRPPCPQRIWLAJ-PKTZIBPZSA-N 459.502 5.356 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 224451778 XRGFKEWCIUYSQL-JOCHJYFZSA-N 479.473 5.952 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)c1 224697022 ALIYTGRPXXIVKN-HSZRJFAPSA-N 450.623 5.165 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3sccc3C)cc2)cc1 224726745 VROJXLSREBTRSV-RPWUZVMVSA-N 473.623 6.430 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224733807 BIGHXPPWUAMKOA-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224800454 CIYINUDRDXXFHV-UHFFFAOYSA-N 470.566 5.060 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C)c2C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224832307 CZOOQXVAUOVTEX-UHFFFAOYSA-N 487.021 5.429 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c1 224877979 SVTYFIYKRFUPJY-RPWUZVMVSA-N 476.989 5.417 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1F 224911568 GYWSPJVUMRSLIQ-ZEQRLZLVSA-N 498.410 7.273 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 225056466 INDJINRJRKAZAV-SANMLTNESA-N 497.466 6.009 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 225100028 HYSYYSXJUMEUPM-AREMUKBSSA-N 466.691 5.793 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1 225124322 FWRNIRCYSDKJAN-QFIPXVFZSA-N 489.454 5.087 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cn2)cc1C 225151341 RVYPDHXSZPIUPM-RRPNLBNLSA-N 496.640 5.410 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)c(C)c1 225223565 PREULGQZJPQUMX-QGZVFWFLSA-N 495.845 5.123 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 225227775 JLEUGZTYNWHGBX-MUUNZHRXSA-N 486.681 5.868 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 225281957 NRAHXABLWWGLGP-NRFANRHFSA-N 467.462 5.728 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1NC(C)=O 225317264 CQSXOQSNTPQAEB-JWQCQUIFSA-N 477.634 5.225 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1 225513885 RUHYNRQXHUZUSP-MHZLTWQESA-N 476.592 5.069 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 225614718 URUDJOSWJIWANF-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB CCc1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225808722 YJAMWFSWYZYCMN-MRXNPFEDSA-N 487.046 5.367 0 40 JKAB COc1cccc(C[C@H]2CC[C@@H]3CN(C(=O)c4ccc(OC)c(OCc5ccccn5)c4)C[C@@H]32)c1 257210557 BVDMJFLABVRGFI-WHSBFGAESA-N 472.585 5.019 0 40 JKAB O=C(c1ccnc(Oc2cccc(F)c2)c1)N1CCC2(CC1)CO[C@H](Cc1cccc(F)c1)C2 257221518 DPJXEZXVSFTKGV-XMMPIXPASA-N 464.512 5.406 0 40 JKAB COc1cccc(C(=O)N2CCC[C@H](Cc3cccc4cccnc34)C2)c1OCc1ccccn1 257227874 FRILIZUWTJFIHL-OAQYLSRUSA-N 467.569 5.312 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4cnccc4c2)C3)cn1 257232417 GKTRXXHMLMRQEY-DQEYMECFSA-N 464.569 5.751 0 40 JKAB CC(C(=O)N1CCOC[C@@H](Cc2ccc3cnccc3c2)C1)(c1ccccc1)c1ccccc1 257236197 HBDUVTZOCJCIKJ-DEOSSOPVSA-N 450.582 5.259 0 40 JKAB CCCCC[C@]1(O)CCN(CC(=O)Nc2nc3ccc(Cl)cc3s2)C[C@@H]1Oc1ccccc1 257257312 KOZXVFCULGNNJW-DHLKQENFSA-N 488.053 5.353 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3ccc[nH]3)C2)ccc1Cl 257258161 KSPOKLZPYIRLMV-MUUNZHRXSA-N 480.052 5.686 0 40 JKAB O=C(c1cc(-c2cccc(F)c2)no1)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257327224 XANXAMKVTGONTL-NRFANRHFSA-N 451.885 5.690 0 40 JKAB Cc1ccccc1NCC(=O)N1CCC(c2nc(Nc3ccc(F)cn3)cc(C(C)C)n2)CC1 257339192 ZAPGKYHOOGWAOQ-UHFFFAOYSA-N 462.573 5.004 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C(C)C 260941276 SGMYEWMBDFPLNQ-MSOLQXFVSA-N 481.058 5.121 0 40 JKAB Cc1cc(C)cc(NC(=O)C(=O)Nn2c(C(=O)Nc3cc(C)cc(C)c3)cc3cc(Cl)ccc32)c1 408582099 VMQXQJREZGRPJV-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(Br)cc1 408613803 VRRDNIVEPRIPEX-UHFFFAOYSA-N 456.336 5.737 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2C(F)(F)F)ccc1NC(=O)c1ccc(Cl)cc1 408618984 HINHOPZXDSVZGS-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB O=C(O)/C(=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)Sc1nc2ccccc2o1 408634800 UUIBMOABZCAKTQ-FMCGGJTJSA-N 495.387 7.355 0 40 JKAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 408636408 PWYJWZVXJJULGP-UHFFFAOYSA-N 498.910 5.729 0 40 JKAB Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)c1 408654233 GBLJLQQUTBCKKY-QFIPXVFZSA-N 494.547 5.475 0 40 JKAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 408655083 KUKZHLBTPXRCSO-LKSLQULUSA-N 469.537 5.506 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408695824 SUDJDGYVYAMDSP-UHFFFAOYSA-N 478.166 6.800 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3cccc(Cl)c3C)n2)c1 408697332 JCMFLMISJBAKRQ-UHFFFAOYSA-N 466.900 5.305 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 408698935 TYSCFOXRPGVTGT-UHFFFAOYSA-N 469.328 5.511 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 408719946 HRLKUVSNHVOXQS-QYRZKEDASA-N 496.006 6.446 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2cccc3ccccc23)C1=O 408817165 XGBNUMRFQTVELS-NDENLUEZSA-N 454.345 5.847 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408922996 DIUQQAWGXZSZRL-OQLLNIDSSA-N 497.403 6.599 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1Cc1ccc(F)cc1 409014177 PGJNDXGEVGCDPX-CIAFOILYSA-N 499.311 5.399 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409063023 FRBFWTJZFRDEHE-UHFFFAOYSA-N 452.476 5.863 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C(=O)N1Cc1ccccc1F 409096002 JGZGPDZHHSHORI-MFKUBSTISA-N 486.930 6.304 0 40 JKAB Cc1cccc(NCc2cc(Br)cc(Br)c2OCc2ccc(F)cc2)c1C 409116124 UCAINMDDLDTCPO-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CCN1C(=O)S[C@@H](Cc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409159823 ACTAPWQJDRWVRQ-KRWDZBQOSA-N 484.799 5.317 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1cccc(F)c1 409179687 NFDFZFDKNRQZRX-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB Cc1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c(C)c1 409220574 BRBCWOQYDYBTQA-FYJGNVAPSA-N 465.962 5.423 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C1=O 409231969 MDHAYWRTYKOMQT-HYARGMPZSA-N 467.974 6.527 0 40 JKAB CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccccc4Cl)ccc3O2)cc1 585267430 MMDICSJDTKZNJZ-LJAQVGFWSA-N 492.015 5.956 0 40 JKAB Cc1sc2nc(C)n(NC(=O)c3ccc(COc4ccc(Br)cc4)cc3)c(=O)c2c1C 652681 YVADRDDNHWLQCY-UHFFFAOYSA-N 498.402 5.109 0 40 JKAB CC[C@@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 670507 SEGWHSXNMRDDOD-CYBMUJFWSA-N 471.310 6.127 0 40 JKAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2)N(Cc1ccccc1)Cc1ccccc1 865735 UZZPMOYKALRMDQ-OFNKIYASSA-N 496.558 6.448 0 40 JKAB COc1cc2c(cc1OC)CN(C(=O)CSc1ncnc3scc(-c4ccc(C)cc4)c13)CC2 937501 DULCFBZVWAYPHG-UHFFFAOYSA-N 491.638 5.361 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2ccc(SC)cc2)N2CCOCC2)cc1 1236162 NFQXBCXHSTZPGF-DEOSSOPVSA-N 482.671 5.769 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccc(C)cc2)cc1 1331646 KTMZPSXJMFTJAV-GDLZYMKVSA-N 496.632 5.893 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1C 1340250 AYVUCSVQPKAWHU-UHFFFAOYSA-N 469.570 5.203 0 40 JKAB O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1cc2ccccc2o1 1415140 AZOJMWPSQNYGAR-UHFFFAOYSA-N 458.362 5.446 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2C)cc1 1438347 LLQFASNQPXVEDQ-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)COc1ccccc1Cl 1745527 MUZAWUUMBHVEAX-UHFFFAOYSA-N 478.060 6.919 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc(OC)c4)c3)nc2c1 1865159 JKPOLGHNVPDAGN-OAHLLOKOSA-N 494.016 6.797 0 40 JKAB CCOC(=O)c1ccc2nc(C(F)(F)F)nc(N(Cc3ccccc3)Cc3ccccc3)c2c1 1893369 KRLSGQUYAIEURN-UHFFFAOYSA-N 465.475 6.032 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)c2)cc1C 1954081 DWMITSHEKMGWDM-UHFFFAOYSA-N 451.954 5.120 0 40 JKAB CCCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)c1cccc(OC)c1OC 2107887 USTXVYFEWLHDEG-UHFFFAOYSA-N 467.587 6.375 0 40 JKAB COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(CCc3ccccc3)n2)cc1OC 2118357 DJIFDVWGJNDSRY-UHFFFAOYSA-N 479.580 5.491 0 40 JKAB biogenic O=C(CSc1nc2cc(Cl)ccc2s1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2191024 VFAJYBVHWSNTLZ-UHFFFAOYSA-N 470.847 6.718 0 40 JKAB CCOC(=O)CSc1nc2c(c(=O)n1-c1cccc(C)c1)C1(CCCCC1)Cc1ccccc1-2 2295489 NWPYECASEVELTE-UHFFFAOYSA-N 474.626 5.621 0 40 JKAB biogenic Cc1nc2c(-c3ccccc3)c(C)nn2c(SCC(=O)Nc2ccccc2)c1Cc1ccccc1 2404866 HQNOGEBYPHHSBB-UHFFFAOYSA-N 478.621 6.335 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCc4ccc(OC(C)C)cc4)c23)CO1 2414037 FKVDAIDGTYRTPT-HSZRJFAPSA-N 460.690 6.734 0 40 JKAB CCSc1nc(N2CCC(Cc3ccccc3)CC2)c2c3c(sc2n1)CO[C@](C)(CC)C3 2416296 DGMOINQPWPJZCF-AREMUKBSSA-N 467.704 6.504 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3ccc(C)cc3)c(=O)c(C)nn2-c2ccc(C)c(C)c2)cc1 2431209 WLTZDFTXIXTZBG-UHFFFAOYSA-N 453.542 5.394 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C(C)C)cc3s2)cc1 2434111 RKCAEZQGXMEAMH-XMMPIXPASA-N 482.561 6.285 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2cccc(F)c2)cc1 2448462 YXHIQYAXNIUJOU-UHFFFAOYSA-N 478.549 5.033 0 40 JKAB COc1ccc(C(=O)C[C@H](Nc2ccc(I)cc2)c2ccc(C(C)C)cc2)cc1 3082789 QFEQWJJMOJHTSZ-DEOSSOPVSA-N 499.392 6.849 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)ccc1Br 3222349 FXZSLOSLKWBPHP-UHFFFAOYSA-N 494.418 5.439 0 40 JKAB CCCCN(C(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)c1nc2ccccc2s1 3345292 HDAWIGJDGSGFCW-HSZRJFAPSA-N 457.599 5.991 0 40 JKAB O=C(O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1cc(Br)ccc1Cl 3360631 OFJNTBUJGQBCSW-QFIPXVFZSA-N 468.734 6.365 0 40 JKAB CCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C)cc1)c1ccccc12 3368534 MQBZUJGAYZHAAN-UHFFFAOYSA-N 465.571 6.351 0 40 JKAB COc1ccc(/C=C2\CC[C@H](C)C3=C2NC(=S)N[C@H]3c2ccc(OC)c(OC)c2)cc1OC 5844657 GURFECTXWZXOPD-DKNIUTPUSA-N 466.603 5.007 0 40 JKAB FC(F)(F)c1cc(-n2c(S)nnc2COc2ccccc2-c2ccccc2)ccc1Cl 6190413 AVAGXNSPKFDZGC-UHFFFAOYSA-N 461.896 6.474 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@H]12 6632125 AUYPTYLMTORAHP-LCAOSWTRSA-N 489.615 6.409 0 40 JKAB CCn1c(CNc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 6878341 UGEPOIGFPMHQJM-UHFFFAOYSA-N 484.840 5.910 0 40 JKAB CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)N(c1ccccc1)c1ccccc1 6878538 TYLUXDGVITUNJN-LJQANCHMSA-N 492.048 6.409 0 40 JKAB CC(=O)O[C@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]3[C@H]2C(=O)O)C(=O)C1 8387000 XAJFPZPUIZSONS-WMQLAIGBSA-N 462.671 6.283 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccc(C)cc1C 8494961 AJDULBWDKACILF-QJOMJCCJSA-N 457.526 5.504 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1C 8832119 KDBLFCCUSJNUEC-UHFFFAOYSA-N 456.929 6.936 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccccc3Br)C(=O)O2)cc1 8854749 LDYVFJXXFNDSNU-ZHZULCJRSA-N 462.299 5.321 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccccc3C)o2)cc1 8862290 SUNSXTWNDCJVMH-XMMPIXPASA-N 484.581 5.524 0 40 JKAB Cc1nc(-c2cccnc2)sc1-c1ccc(SCC(=O)Nc2ccccc2C(F)(F)F)nn1 8875945 TUUJJLMARFIRFA-UHFFFAOYSA-N 487.532 5.720 0 40 JKAB CC[C@H](C)c1ccc2c(c1)OCCOCCOc1ccc([C@@H](C)CC)cc1OCCOCCO2 8892791 OOJUGIGBZALQEV-VXKWHMMOSA-N 472.622 5.976 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2)o1 8898926 FFXMDTBOTGFECB-UHFFFAOYSA-N 499.806 8.436 0 40 JKAB COc1ccc(Cl)c(N2C[C@H](c3nc4ccccc4n3CCOc3cccc(C)c3)CC2=O)c1 8915824 HKDAUHKMTUFOCD-LJQANCHMSA-N 475.976 5.606 0 40 JKAB Cc1ccc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)c1 8922994 ZPHKNWNMBDYTDC-VWLOTQADSA-N 454.353 5.618 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccc(Cl)cc1 8923503 SAGGFAUKFOVMRD-HSZRJFAPSA-N 460.744 5.654 0 40 JKAB COc1ccc(/C=C2\C[C@@H](C)CC3=C2NC(=S)N[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 9076049 LOFXRFQONVDWNU-BAPPFWIHSA-N 466.603 5.007 0 40 JKAB CC(C)(C)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccco2)cc1 9158420 PHFJQGXJSQLFOS-QFIPXVFZSA-N 492.369 6.191 0 40 JKAB CSc1nc(N2CCCC[C@H]2C)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 9193209 MQXSYWZADLFUOY-CQSZACIVSA-N 456.681 6.315 0 40 JKAB CS(=O)(=O)Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2NC2CCCCC2)cc1 9207586 KEVPAXQVRDVRMK-UHFFFAOYSA-N 454.514 5.247 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cc(C)ccc2C)cc1 9237015 IYRBUSGXLBRVHN-DNQXCXABSA-N 485.613 5.358 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)c(C)c2)cc1 9238174 RRXAKDPOHJOOOF-XZOQPEGZSA-N 455.587 5.268 0 40 JKAB CNC(=O)c1ccc(N[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1 9376492 CZEPXWVEJCGCMY-HXUWFJFHSA-N 461.871 5.510 0 40 JKAB COC(=O)c1c(NC(=O)CCSc2ccccc2)sc(Cc2ccc3c(c2)OCO3)c1C 9390667 RQHFZNDFBBFGDT-UHFFFAOYSA-N 469.584 5.284 0 40 JKAB CCOc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)ccc1OCCC(C)C 9409089 XZZSSPYNSUCCSN-HHHXNRCGSA-N 493.604 5.188 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)n1 9431853 NNJXPUWNOBSNKW-UHFFFAOYSA-N 472.448 5.682 0 40 JKAB C[C@H](c1nnc(SCC(=O)NCCC2=CCCCC2)n1-c1ccc(F)cc1)N1CCCCC1 9468797 WMDBOADRLCECAY-LJQANCHMSA-N 471.646 5.052 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl)c1cc2ccccc2o1 9631308 YJUYODSXWWRZRM-UHFFFAOYSA-N 461.326 5.793 0 40 JKAB Nn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 9638584 GACIPDFGVOIMCQ-UHFFFAOYSA-N 463.177 5.003 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2nnc(C3CC3)n2-c2ccccc2)C1=O 9672538 IQERHURRQFCBKT-FQEVSTJZSA-N 466.994 5.112 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2ncnc3sccc23)cc1OC 9683439 FIRAYYGIDFGFSX-QGZVFWFLSA-N 496.639 5.240 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCc2cn3cccc(C)c3n2)cc1 9964019 DZKIIZTVYAZZMZ-WSDLNYQXSA-N 482.565 5.357 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1nc(-c3ccccc3)oc1C)oc1ccccc12 10021435 BGVKUFQQONDAFI-MRXNPFEDSA-N 470.481 5.742 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCc2nnc(-c3ccccc3Cl)o2)nc2ccccc2c1=O 10080867 IZAXWWWHKXEXKS-UHFFFAOYSA-N 495.391 6.343 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1 10111916 ZUHDTHOYUOGVFO-LJQANCHMSA-N 499.076 6.095 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3)oc2cc1C 10120416 NXTVAKSQOBASHF-UHFFFAOYSA-N 456.929 6.955 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)c1cccc(OC)c1OC)CC2 11726259 GQPHSVKUBMCWIA-DEOSSOPVSA-N 491.584 5.156 0 40 JKAB S=C(NC1CCCCC1)N1CCC(CCCC2CCN(C(=S)NC3CCCCC3)CC2)CC1 12368482 IQFOAXURDCKTHK-UHFFFAOYSA-N 492.843 5.995 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccc(Cl)c3)nn2[C@@H]1c1ccc(O)cc1 12377942 XMAKTDUWCVEEIW-HSZRJFAPSA-N 487.947 5.240 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1ccsc1)c1ccc2c(c1)OCO2 12483012 SZQGCKOZOFZJOR-SANMLTNESA-N 494.588 5.382 0 40 JKAB COc1ccc([C@@]2(CCNC[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@@H]43)CCOC(C)(C)C2)cc1 12660751 UFWINNDKPCZSNS-HMVOSUCXSA-N 495.704 5.960 0 40 JKAB biogenic CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)NC3CCCCC3)cc2c1 12706996 QBPCNXSRUZECHF-UHFFFAOYSA-N 451.998 5.788 0 40 JKAB Cc1nn(CC(C)C)c2sc(C(=O)N(C)CC(=O)Nc3c(Cl)cccc3Cl)cc12 12861599 KGPFCDJMIGPTMJ-UHFFFAOYSA-N 453.395 5.080 0 40 JKAB C[C@@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)c1ccc(Br)cc1 13114960 YUAWJJRRZKJCDK-CHWSQXEVSA-N 480.359 5.081 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NCc1ccc(Cl)cc1 13141108 VLJJVSXQNAFPOG-UHFFFAOYSA-N 473.385 5.302 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)nnc2-c2ccc(Cl)cc2)cc1 13150378 GFNBLHYCVJGWDK-JBYIUTFZSA-N 469.054 5.929 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498506 DTTQYPDXNLVUGI-AREMUKBSSA-N 488.611 5.477 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC(C)C)cc4)=NN32)cc1 13591880 RIMIJYAAZMJMMJ-AHWVRZQESA-N 493.401 6.487 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)Oc3ccccc32)cc1 13673070 WEWCKPWNTHZBJW-FQRUVTKNSA-N 492.641 5.126 0 40 JKAB Cc1ccc2cc(CN(C(=O)c3ccccc3Br)c3ccc(C)c(C)c3)c(=O)[nH]c2c1 13748053 MRVQXKZYIFDFNX-UHFFFAOYSA-N 475.386 6.063 0 40 JKAB CCOC(=O)c1c(NC(=O)Cn2c(-c3nnc(CC)o3)cc3ccccc32)sc2c1CCCC2 13961660 PKLRDSXRQOKIQL-UHFFFAOYSA-N 478.574 5.009 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)c1ccccc1 14129170 ZZYJLEWELWVEIQ-JOCHJYFZSA-N 464.591 5.877 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 14135383 WIBRUHCABWDGTB-UHFFFAOYSA-N 471.022 5.294 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)ccc3O)nc2c1 14275197 WJSWJZBBDYZTLX-RIYZIHGNSA-N 485.609 6.413 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)cc1 15831261 MZQYHINUJRURDB-UHFFFAOYSA-N 466.493 5.969 0 40 JKAB O=C(c1cc(=O)[nH]c2ccccc12)N(c1ccc(Oc2ccccc2)cc1)c1nc2ccccc2s1 16044348 PTXBVOPFOYITLR-UHFFFAOYSA-N 489.556 6.909 0 40 JKAB COc1cc(CNCc2cccs2)cc(Br)c1OCc1ccc(Cl)cc1 16195467 CUOUYCVBWNOLGD-UHFFFAOYSA-N 452.801 6.041 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 16227062 GYEODMOAVYZCHM-UHFFFAOYSA-N 471.296 6.360 0 40 JKAB COc1ccc(CCNCc2cccc(OC)c2OCc2ccc(Cl)cc2Cl)cc1OC 16228247 VJNSJXMYIGOHFH-UHFFFAOYSA-N 476.400 5.931 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(NC(=O)c4cccc(Cl)c4)c3)o2)cc1Cl 16346758 XFFFLNBHNJKZLE-ACCUITESSA-N 491.374 7.466 0 40 JKAB CCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Br)c1OCc1ccccc1F 16688730 RNIPNORGQKQIBP-UHFFFAOYSA-N 488.353 5.554 0 40 JKAB C[C@H](CCN1CN(CC[C@@H](C)CC(C)(C)C)CN(CC[C@@H](C)CC(C)(C)C)C1)CC(C)(C)C 19319871 MFZGZCKIFRFNDH-ZONZVBGPSA-N 465.855 8.166 0 40 JKAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N(CC)Cc3ccccc3)cc2c1 19522963 FYTROPUAMZBYEV-AREMUKBSSA-N 470.621 5.194 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 19868214 MOAIONCIHCYAQB-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(-c2ccc(CO)o2)cc1 20141309 CNOJOQZWZBKYHP-UHFFFAOYSA-N 481.140 5.225 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1Cl 20233718 VVYCRLPCRXRYFB-UHFFFAOYSA-N 483.804 5.159 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)NC1CCCCC1 20347269 JMJDPEQQFDQBJQ-UHFFFAOYSA-N 496.655 5.688 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(OCC(C)C)cc4)cc3)CC2)cc1 21124817 WCUUXPSORGVFLA-UHFFFAOYSA-N 485.628 5.499 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(Cl)cc1 21935776 FFIKGHMVHWMSBP-RTBURBONSA-N 454.983 5.105 0 40 JKAB O=C(Nc1cccc(I)c1)c1cccc(OCc2ccccc2Cl)c1 22258121 LRHKFLOYRSGTQF-UHFFFAOYSA-N 463.702 5.776 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NCc3ccc(-c4nc5ccccc5o4)cc3)o2)cc1Cl 22704890 DAQMXHGLMQLPON-FYWRMAATSA-N 468.940 7.046 0 40 JKAB COc1cccc(CNC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccccc2)c1 23125990 CVJDGDGBAOYNRI-UHFFFAOYSA-N 492.622 5.179 0 40 JKAB C[C@H]1C[C@@H](C)CN2c3ccccc3C[C@]3(C(=O)N(c4cc(Cl)ccc4Cl)C(=O)N=C3O)[C@H]12 25185259 SPJVHAQEQMRTBO-DYYJPIFBSA-N 472.372 5.510 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1c(-c2ccccc2)csc1C(=O)Nc1cccc(F)c1 32984548 VKNOAUBTTKBDJL-UHFFFAOYSA-N 484.549 5.771 0 40 JKAB COC(=O)c1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1 33026385 HYCIDANZYJJSNU-UHFFFAOYSA-N 494.960 5.071 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nccn1-c1cccc(C(=O)NCc2ccccc2)c1 33264923 MXBLRMADLUPVGJ-UHFFFAOYSA-N 491.016 5.495 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 33859313 DFAXUTWZSNTPTO-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 35387142 VFWIUJOFMPREDU-NRFANRHFSA-N 485.949 5.595 0 40 JKAB C/C(=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O 35458160 VOYZLKWKVLYJHD-OACWFPTLSA-N 454.695 7.608 0 40 JKAB biogenic,in-vitro Nc1c2c(nc3c1c(-c1ccccc1)c(-c1ccccc1)n3Cc1ccccc1)-c1ccccc1CC2 35843129 IDZNDAQIDRRXTO-UHFFFAOYSA-N 477.611 7.766 0 40 JKAB O=C1/C(=C/c2cn(CCCOc3ccccc3)c3ccccc23)NC(=S)N1c1ccccc1 39556306 OWGHKTUQTYCBCU-MOHJPFBDSA-N 453.567 5.373 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1Cl 44792313 IGYOSJFAIRZTLB-UHFFFAOYSA-N 483.804 5.159 0 40 JKAB Cc1ccc([C@H](NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)c2ccccc2)cc1 44842881 QFHBLJPYEXXTGX-HHHXNRCGSA-N 464.631 5.064 0 40 JKAB Cc1ccc(C)c(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccc(F)cc2)c1 45924222 UYMVXTBKEKCFDT-UHFFFAOYSA-N 489.597 5.785 0 40 JKAB COc1ccc(CCC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(F)cc4F)c3)cc2)cc1 49421900 IQIGJGOVYBAGJJ-UHFFFAOYSA-N 490.510 5.042 0 40 JKAB CC(C)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 58865190 VSBFZCVMAYMRAN-IAOUMNOZSA-N 462.618 5.442 0 40 JKAB CCC1=C[C@](C)(CC)Nc2cc(C)c(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21 59500925 RDTRXDBXHUKFLF-XIFFEERXSA-N 457.661 8.765 0 40 JKAB CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)N1CCN(c2ncnc3sccc23)CC1 62376450 BFPTYBSGLQAIRM-GOSISDBHSA-N 497.974 5.149 0 40 JKAB Cc1cc(C)c(C)c(OCCCn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)c1 62588323 PBWUUUITXMCQRY-UHFFFAOYSA-N 477.402 6.220 0 40 JKAB Cc1ccc(C)c(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)c(Br)c3)no2)c1 67207665 JJZGUJXRIKKANZ-UHFFFAOYSA-N 469.314 5.362 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2ccsc2c1=O 67216290 YRJCZGCIAPALTC-UHFFFAOYSA-N 471.991 5.148 0 40 JKAB C[C@@H]1CCCCN1C(=O)c1ccc(NCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1Cl 68735181 XZMWHXKDHPCZCV-CQSZACIVSA-N 478.902 6.036 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc2c(c1)OCO2)CC(=O)O3 79188713 CINYCWKQJMPHMI-FTFNAICUSA-N 492.524 5.044 0 40 JKAB C[C@@H](OC(=O)c1ccccc1C(=O)c1ccccc1)C(=O)Nc1ccccc1C(=O)c1ccccc1 89573982 LHEKEYQYSWIURX-HXUWFJFHSA-N 477.516 5.333 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2C)ccc1OCc1ccc(Cl)c(Cl)c1 95472055 NUUDUVWLSDHBCZ-UHFFFAOYSA-N 460.357 6.590 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3F)[C@@H]2C(=O)N1c1cccc(-c2ccccc2)c1 101220419 CMEDXUQINCEJCE-QKDODKLFSA-N 464.496 5.544 0 40 JKAB CC[C@@H](C)c1ccc([C@H](C)NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 102444360 ZYNNNDGUBJAXQM-WZLKILQNSA-N 485.470 5.727 0 40 JKAB CCCCOc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)CC)[C@H](c4ccccc4)C3=C(O)C2)cc1 103137923 YWYQOCWZFKIAFN-NRUKRWIHSA-N 494.635 7.826 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 108030280 VNNPMGCUKAGCQJ-IBGZPJMESA-N 463.434 6.024 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](NCc4ccccc4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 118936229 ALSFRXSQNURIJU-LKGDOXFLSA-N 475.805 8.876 0 40 JKAB Cc1ccc(NC(=O)C[C@H](C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 199415104 BOLGSUULXOFAEJ-DEOSSOPVSA-N 469.629 5.284 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 222471834 AWBSWGPRJNDAMF-LVXARBLLSA-N 466.666 5.647 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 222835967 UOKVRMYTZDSVPK-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223298023 MHXAQAZNNBPLMA-RUZDIDTESA-N 450.667 5.947 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 223317071 IGOWQVFWWMSWDU-UFHPHHKVSA-N 488.697 5.950 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1C 223407539 YHZHSVSJMWQWGM-NRFANRHFSA-N 485.049 5.646 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)o1 223514445 BFFSJEOEWJHGPI-BJKOFHAPSA-N 460.990 5.871 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 223708303 WVDWKKYHNTWFGW-BCHFMIIMSA-N 499.001 5.716 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 223723300 OIUMFOIVOZKDTP-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223794938 LRQNFXWSGBLPET-VSGBNLITSA-N 482.653 6.124 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1 223907613 TYRFTIXIGDPBMW-KAYWLYCHSA-N 483.641 5.514 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 223979044 WBUHLXYBTCYJSI-GDLZYMKVSA-N 486.656 5.941 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 224209533 AXUGOSCGLVTJPR-KRWDZBQOSA-N 467.462 5.416 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1C 224273202 OXRIOKMSWDVCJJ-VWLOTQADSA-N 450.623 5.165 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224341073 ISRKYFHCMCXINO-QGZVFWFLSA-N 465.421 5.124 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224512885 YQTIUTQONGBUCB-HXUWFJFHSA-N 461.071 5.444 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 224555935 FAZUTANDGGIHMF-DEOSSOPVSA-N 487.040 5.210 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 224729780 FXNBTYSXAHCSDY-QFIPXVFZSA-N 465.421 5.260 0 40 JKAB Cc1ccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224758367 ZWUMIMAVSMLWPO-GOSISDBHSA-N 461.433 5.711 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 224901643 SOTGKRBVEMWVFO-RUZDIDTESA-N 483.439 5.701 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 224929436 JCEDLZMTDOVGOQ-UHFFFAOYSA-N 485.477 5.904 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 225308607 VCHNMSPGQPZRLG-FQEVSTJZSA-N 471.812 5.359 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 225350377 AIDCKMUGMJQUFN-MUUNZHRXSA-N 489.059 5.972 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(OCc3ccccc3)cc2)c1 225351471 BUJVMBLHLMLPDO-ITYLOYPMSA-N 468.578 6.045 0 40 JKAB C[C@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)C1 225553754 HMCIOBHLWRCATR-NRFANRHFSA-N 455.042 6.291 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 225566999 PIGIJFNZWHQJQG-HKBQPEDESA-N 490.647 5.903 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 225717077 QXIVDUPMRXJOKM-OPAMFIHVSA-N 499.479 6.088 0 40 JKAB COc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225989491 CCCJWKHJNPZFKZ-UHFFFAOYSA-N 471.646 5.049 0 40 JKAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(C)cc(Br)cc3C)ccc21 226094883 MBKZIZQUVICJTM-UHFFFAOYSA-N 478.412 5.045 0 40 JKAB CN(CC1CCCCC1)C1CCC2(CC1)CN(C(=O)COc1ccccc1)Cc1ccccc1O2 257221661 DQAJAQIPOGUIOK-UHFFFAOYSA-N 476.661 5.680 0 40 JKAB Cc1cc(C)n(CCCC(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2cccc(C(F)(F)F)c2)n1 257224419 FBTDDYRMXWCBFU-OAQYLSRUSA-N 486.542 5.092 0 40 JKAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257247664 IZZRWHVZODNTPL-FQEVSTJZSA-N 464.978 5.723 0 40 JKAB O=C(O)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Oc1ccccc1 257254438 KDBWQSINXIWHCL-UHFFFAOYSA-N 460.313 5.278 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)c(F)c2)N1 257330227 XNMFHCYOPQVFIL-WTNAPCKOSA-N 477.068 5.948 0 40 JKAB O=C(O)c1sc([C@@H]2CCCN2C(=O)CCc2ccccc2)nc1CCc1ccc(F)cc1 257331242 XRYLUTOTMMTCHF-NRFANRHFSA-N 452.551 5.062 0 40 JKAB CC(C(=O)N1CCOC[C@@H](Cc2cncc3ccccc23)C1)(c1ccccc1)c1ccccc1 257344265 ZWIZTJMZBYHFQB-QHCPKHFHSA-N 450.582 5.259 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)cc1Cl 260830772 HQCDUWRDWKSOQE-HXUWFJFHSA-N 497.060 5.600 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Br)c(C)c2)cc1 408547340 IODHVDSKFFPCJR-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccccc2F)cc1 408580416 QOIXFJUEJONPFP-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB Cc1c(Cl)cccc1NC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2)cc2cc(Cl)ccc21 408581688 TZPCQHDQXJBUJR-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB CSc1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)c1 408599054 DEIIOMQBQNNTKS-UHFFFAOYSA-N 469.419 5.154 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCc2cccc(Cl)c2)c(Cl)c1 408609355 NCOSZJGTUJANBA-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB O=C(Nc1ccc(I)cc1)C(=O)c1c(-c2ccccc2)cc2ccccn12 408619611 KFDUYCXLPQIXCK-UHFFFAOYSA-N 466.278 5.032 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)Cc2ccccc2)cc1 408626388 YLPKKZBNKKEQMB-UHFFFAOYSA-N 474.582 5.068 0 40 JKAB COc1ccc(OC)c(N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 408627671 ONJFOKBPVLBWDF-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB Cc1c(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)ccc(Br)c1Cl 408647737 VLTPVJYYTZOVCM-SNVBAGLBSA-N 476.585 5.709 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(Cl)c1 408695570 RITQCNXSEOAXOB-UHFFFAOYSA-N 469.312 5.197 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2cc(Cl)ccc2C)c1 408698458 PRHMLBQHGFSIKH-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705055 XPLZTSDCGAOBNR-DEOSSOPVSA-N 471.409 6.328 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12 408719191 AERGJSMYIJEYIE-KJVQYFSDSA-N 497.594 6.555 0 40 JKAB CCOc1cc(Br)c(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408768593 HLQKRPGJXAXRBN-RZXXJPOTSA-N 463.397 5.018 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)cc1 408790941 UPXMLLFMLYNBLH-AGIMELGASA-N 454.935 5.460 0 40 JKAB O=C1OC(c2sc3cc(Cl)ccc3c2Cl)=N/C1=C/c1ccccc1OC(=O)c1ccco1 408837916 AQQSQEYKDNFDFJ-XNTDXEJSSA-N 484.316 6.365 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1ccc(OCc3ccccc3Cl)cc1)N2 409002155 YIYTWJGHSPVQCP-IGBKUBFESA-N 481.979 7.088 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 409003653 TZXFYRFAJWQJCX-SANMLTNESA-N 476.532 6.288 0 40 JKAB Cc1ccc(COc2ccccc2/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1 409034632 IEULSSIWBRMMSM-UQQQWYQISA-N 459.567 5.998 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1 409101190 AHKJMUHFOBUHJA-UHFFFAOYSA-N 480.996 5.944 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1 409166416 DGZSRZOYIAYJDG-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1cc(Cl)c(Cl)cc1Cl 409191736 LZRJINKTQTUODS-CMDGGOBGSA-N 485.776 5.370 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(F)cc1 409206000 GPGZXKSLKFLDKH-MTJSOVHGSA-N 479.891 5.750 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409211407 NCZUIWMFGHROCK-ANKPHQHTSA-N 494.396 5.950 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 409350332 RRUVVPKNQHXDFJ-UHFFFAOYSA-N 480.417 5.990 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)o2)cc1 409351633 XXRJAOTUVZKTFD-UHFFFAOYSA-N 462.369 5.013 0 40 JKAB COc1cccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c1OCc1ccc(Cl)cc1Cl 409354027 WUXDAQWMWKSUBJ-MTJSOVHGSA-N 486.376 6.822 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)c2ccccc21 409354989 BOHHGSDSBMUCTI-NHDPSOOVSA-N 467.978 5.688 0 40 JKAB O=C(Nc1cccc(C(F)F)c1)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 505989034 CFMIIUNPWYEPQE-ZCUVORPTSA-N 452.545 5.507 0 40 JKAB COc1cccc(C(=O)N2CCCCCN(C)C(=O)c3ccccc3OC[C@H]2Cc2ccccc2)c1 618017259 JQBORHNREDRQMW-RUZDIDTESA-N 486.612 5.084 0 40 JKAB O=C1NC[C@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1ccc(F)c(Cl)c1)C2 643559632 UZMFWPZFQDOTRB-VWLOTQADSA-N 458.961 5.084 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)CCc1nc(C(C)C)no1 643582112 LIKMFDUYYWBYBW-QHCPKHFHSA-N 476.621 5.574 0 40 JKAB Cc1ccccc1CC(=O)N1CCCCCCN(C)C(=O)c2ccccc2OC[C@@H]1CC(C)C 643584636 RDNTULCMOBJKQE-VWLOTQADSA-N 464.650 5.506 0 40 JKAB CCc1ccccc1NC(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 673976 XZDQQVCDCHPCPX-UKRRQHHQSA-N 499.356 6.182 0 40 JKAB C[C@H](NC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1)c1ccccc1 845208 UQQCILCCAAQDLE-ZDUSSCGKSA-N 489.295 5.669 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2-c2cccc(Cl)c2)cc1 870549 DUAUELVMLMBBGO-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2-c2ccccc2)c1 886600 LFMKEZRVXPCVLP-UHFFFAOYSA-N 492.004 5.466 0 40 JKAB COc1cc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc(OC)c1OC 900869 FPIPWIZJHKKCTD-ZDUSSCGKSA-N 493.507 5.308 0 40 JKAB Cc1ccc(-n2c(CNc3cccc(Cl)c3)nnc2SCC(=O)NCc2ccccc2)cc1 976977 KGDPXPJXMAPYLN-UHFFFAOYSA-N 478.021 5.250 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SC(C)C)nnc23)CO[C@@H](C(C)C)C4)cc1 1300459 BBSPJQJPPJNELB-QGZVFWFLSA-N 454.621 5.001 0 40 JKAB COc1ccc(-c2cc3nc(-c4ccccc4)cc(NCc4ccc(OC)cc4OC)n3n2)cc1 1341323 QFTJUJGFSOCKIC-UHFFFAOYSA-N 466.541 5.701 0 40 JKAB CC(C)OC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 1438281 PDVXJZLGWXUODT-UHFFFAOYSA-N 496.976 5.393 0 40 JKAB O=c1c(Oc2ccccc2Cl)coc2cc(OCc3c(Cl)ccc(Cl)c3Cl)ccc12 1775213 HMEZKIKIOMHAAS-UHFFFAOYSA-N 482.146 7.778 0 40 JKAB CCCc1nc2sc3c(S[C@H](C)C(=O)Nc4ccccc4)ncnc3c2c2c1CCCC2 1826341 NGDNLZQQDUHDHU-OAHLLOKOSA-N 462.644 6.190 0 40 JKAB O=c1c2c(nc(SCc3ccccc3)n1CCc1ccccc1)-c1ccccc1CC21CCCC1 2060619 YMBJIJBTQKYABS-UHFFFAOYSA-N 478.661 6.813 0 40 JKAB CC(C)COC(=O)CCCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2062901 MZSXPBIDIZYUOC-UHFFFAOYSA-N 455.165 5.656 0 40 JKAB CCC[C@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 2113332 KBVGQOPKBZOBBN-QFIPXVFZSA-N 475.541 5.434 0 40 JKAB biogenic CC(C)O[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2264924 CCZKKSZWRZUCRV-WXGMZPBLSA-N 450.563 7.015 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)c(C)c1 2324856 GGEOKPOQNRKHEJ-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB COc1ccccc1-c1c(NC(=O)c2ccc(Cl)cc2Cl)n(C)c2ccccc2c1=O 2330572 PUVQLBOHNNTFBP-UHFFFAOYSA-N 453.325 5.773 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 2355290 SQGXGZRVPNSSDK-DEOSSOPVSA-N 482.561 6.086 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 2362133 PIPJDBJNWRXRJL-XMMPIXPASA-N 498.560 5.868 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2409259 RXONTWKYGRWVEO-UHFFFAOYSA-N 494.060 5.991 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)C(c4ccccc4)c4ccccc4)c3)nc2c1 2593842 XRUHTRWQZLJKPI-HXUWFJFHSA-N 495.022 8.432 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1 2594312 NMNSGIUZJZLQHI-MDWZMJQESA-N 495.410 6.730 0 40 JKAB O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc(CSc2ccc(Cl)cc2)cc1 2637530 HIEKYEBYVGMWFG-UHFFFAOYSA-N 497.041 6.166 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2-c2ccccc2C)c(C)c1 2684230 SZLBZGYJDDMJHR-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB CSc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)c(C)c4)n2)Cc2ccccc2O3)cc1 2699090 OSZZGOHRADZJBE-UHFFFAOYSA-N 499.661 6.910 0 40 JKAB COc1ccc(OC)c([C@@H]2C3=C(Nc4ncnn42)c2cc(Cl)ccc2O[C@H]3c2cccs2)c1 2707472 GMSCHZSQQUTLSD-PKTZIBPZSA-N 478.961 5.570 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)c1 2721814 ZDRQINOHFCWUKV-UHFFFAOYSA-N 468.556 5.115 0 40 JKAB O=C1/C(=C\Nc2cccc(C(F)(F)F)c2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 3169547 MXGFGXZLCRWWBT-AQTBWJFISA-N 476.376 6.364 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3nc(-c4ccccc4)cs3)c3ccccc3n2)cc(OC)c1OC 3210033 XSKISRRTVFMARS-UHFFFAOYSA-N 497.576 6.303 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nnc2-c2ccccc2Cl)cc1 3259634 DGVCGPCAUJIUHS-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB Cc1c(Cl)c(=O)oc2cc(OCC(=O)c3c(-c4ccccc4)n(C)c4ccccc34)ccc12 3279966 AWFLTLVFDSNCJY-UHFFFAOYSA-N 457.913 6.175 0 40 JKAB Cc1oc2cc(OCC(=O)Nc3ccc(F)cc3Cl)ccc2c(=O)c1Oc1ccc(C(C)C)cc1 3291280 ODOZPOUBIYGFIJ-UHFFFAOYSA-N 495.934 6.827 0 40 JKAB Cc1cc(Cl)ccc1OCCCC(=O)OCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 3303777 BAEZFTZKYIXZDJ-UHFFFAOYSA-N 462.930 5.252 0 40 JKAB COc1ccc(-c2cc(C(=O)OCc3ccc(Cl)cc3Cl)c3ccccc3n2)cc1OC 3317975 FWHMMUHFQTZBFY-UHFFFAOYSA-N 468.336 6.583 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](Sc1ncnc2ccccc12)c1ccccc1 3339611 AIHSIDATTFRFHF-HXUWFJFHSA-N 473.907 6.774 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1N)C(=O)Nc1cc(Cl)cc(Cl)c1 3341643 SCTWEWOZZVCKDN-CYBMUJFWSA-N 472.401 5.162 0 40 JKAB COc1cc(C(=O)OCCCC(=O)c2ccc(Br)cc2)ccc1OCc1ccccc1 3352901 WHUIFAGRIRGWRM-UHFFFAOYSA-N 483.358 5.857 0 40 JKAB C[C@@H]1CCc2c(sc3nc([C@@H](C)Nc4cc(Cl)ccc4Sc4ccccc4)[nH]c(=O)c23)C1 3476709 LYTFVSLPTLZLFU-HUUCEWRRSA-N 482.074 7.087 0 40 JKAB Cc1cccnc1NC(=O)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 4046757 WTJWCCZXCBCNGI-UHFFFAOYSA-N 466.250 5.678 0 40 JKAB Brc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(-c3ccccc3)cc2)cc1 8431602 NAFCGHQMVAHEHY-XCZPVHLTSA-N 481.393 7.358 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NN1CCCC[C@H]1c1cccnc1 8740503 UGNZATKVSVPLRD-HXWFVSOYSA-N 497.724 6.073 0 40 JKAB biogenic C/C(=C1/OC(=O)[C@@]1(C)c1ncc(C(F)(F)F)cc1Cl)c1ncc(C(F)(F)F)cc1Cl 8781956 CJPUNEKUOULNJX-VFXTVZEFSA-N 471.184 6.067 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)CCNc3ccc(Cc4ccncc4)cc3)cc2)cc1 8783523 SFJBMCXCZHWCPV-UHFFFAOYSA-N 485.609 5.467 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)ccc3O)nc2c1 8835200 IHAAHQGMJXYUCA-UHFFFAOYSA-N 486.380 6.196 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C2C(Nc4cccc(C)c4)=Nc4ccccc4N2[C@H]3c2ccco2)cc1 8836528 CLPSGCAKEXKMKC-NDEPHWFRSA-N 498.590 7.186 0 40 JKAB COC(=O)c1cc(CSc2nnc(Cn3cnc4ccccc43)n2-c2ccccc2Cl)oc1C 8862175 GUIOIGFQYKWBHG-UHFFFAOYSA-N 493.976 5.299 0 40 JKAB CC(C)[C@@H]1O[C@@H](c2cccc(NC(=O)C(=O)c3c(-c4ccccc4)[nH]c4ccccc34)c2)OCC1(C)C 8892188 KIQQSTXFWQUDQP-JDXGNMNLSA-N 496.607 6.753 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)oc2c1 8899313 OEIYGUCSTVXMRL-UHFFFAOYSA-N 474.988 7.522 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(C)c(Cl)c4)o2)N3)C1 8919618 JKWRIUCCBSMEEU-HJPURHCSSA-N 469.050 7.940 0 40 JKAB COc1ccc(-n2nc(-c3ccccc3)c3c2N=C(O)C[C@@H]3c2cc(OC)ccc2OC)cc1 8992464 DMFJHBJMWXZOMJ-JOCHJYFZSA-N 455.514 5.689 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)c(C(F)(F)F)c1 9112206 AVJCXODNWJANQR-UHFFFAOYSA-N 490.547 7.228 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@@H]2c2ccc(Cl)cc2)cc1 9243284 GJQGJMXZHMONJW-VWLOTQADSA-N 459.933 5.232 0 40 JKAB Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1cccc2ccccc12 9261567 FYRJOCBKAKFSDE-UHFFFAOYSA-N 458.587 5.157 0 40 JKAB COc1ccccc1/C=C/C(=O)n1nc(-c2cccnc2)nc1NCc1ccc(C(C)C)cc1 9288866 VDTRPBPBYNASCZ-CCEZHUSRSA-N 453.546 5.438 0 40 JKAB CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccc(C)cc1 9307615 NKKWDXQNWHLCGP-UHFFFAOYSA-N 467.339 5.045 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccc(C)cc2)cc1 9309014 RPUHNIXXSQFAHX-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 9363897 IXKMFQKVHNSXLJ-UHFFFAOYSA-N 478.983 7.563 0 40 JKAB CC1(C)SC(=S)N(Cc2ccc(F)cc2)[C@@H]1N(O)C(=O)Nc1cccc(C(F)(F)F)c1 9380721 PDMRMXVRGWJSIR-MRXNPFEDSA-N 473.517 5.706 0 40 JKAB Cc1cc(C(=O)COc2ccc(-c3nc(C(C)(C)C)cs3)cc2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9503323 OPKSLJJPHZMJSZ-LJQANCHMSA-N 486.659 5.147 0 40 JKAB CCN(CC)c1cc(C)nc(Nc2ccc(NS(=O)(=O)c3ccc4cccc5c4c3CC5)cc2)n1 9572528 AXXDOPAPHYMEFR-UHFFFAOYSA-N 487.629 5.427 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccc(Br)cc2)cc1 9599314 MFFGWYOOFZLTLT-UHFFFAOYSA-N 470.436 5.991 0 40 JKAB COc1ccc(NC(=O)CSC2=NC(C)(C)N=C2c2ccc(Br)cc2)cc1Cl 9599376 CQGFYPBRLVAAGH-UHFFFAOYSA-N 480.815 5.420 0 40 JKAB COc1ccc(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1Br 9666854 QWWVYOWFCOVEKK-UHFFFAOYSA-N 465.800 5.741 0 40 JKAB Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1 9670373 SMFXSGOWWNZENH-UHFFFAOYSA-N 457.531 5.017 0 40 JKAB COc1ccccc1Nc1nnc(S[C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)s1 9956146 ZYUGUJYALVWRFW-VXGBXAGGSA-N 485.660 5.566 0 40 JKAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccccc2Sc2ccccc2)ccc1N1CCCC1 10009930 GUXSKKRFCPKFHV-UHFFFAOYSA-N 495.670 5.379 0 40 JKAB CC(C)OC(=O)c1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 10059840 XOCTYZLNYWONDT-UHFFFAOYSA-N 471.376 5.294 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc2oc(Cc3ccccc3)nc2c1 10120038 KLKSFFKEMNACAJ-UHFFFAOYSA-N 451.320 5.750 0 40 JKAB O=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1nn(-c2ccc(F)cc2)c2c1CCCC2 10650169 KXIPCPGZBAMFHS-UHFFFAOYSA-N 497.324 5.060 0 40 JKAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1)N(Cc1ccccc1)Cc1ccccc1 10770759 DRGQRUATJMTSFT-NRFANRHFSA-N 489.062 5.031 0 40 JKAB CCCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2ccc(C(F)(F)F)cc21 11021833 RTEMEGLYURTSMT-UHFFFAOYSA-N 493.551 5.159 0 40 JKAB O=C(O)c1cc(/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)nc2ccc(Br)cc12 11692877 ZVKFARUGIYRUBQ-AATRIKPKSA-N 488.259 7.145 0 40 JKAB CCOC(=O)c1sc(NC(=O)CSC2=Nc3ccccc3CS2)c(C(=O)OCC)c1C 12589490 LBGIJXFKHQZLIL-UHFFFAOYSA-N 478.617 5.016 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)cc1 12623360 DOAQIVMUEFVUPY-UHFFFAOYSA-N 487.984 5.523 0 40 JKAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCCC[C@H]1c1nc2ccccc2s1 12680520 FGEUUEOBGVRGJP-SFHVURJKSA-N 452.967 5.686 0 40 JKAB COc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)n2)cc1 12685513 KYYSURNTYQFSHI-INIZCTEOSA-N 476.606 5.083 0 40 JKAB CCN(CC)CCCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl 12704587 WMBHWRMPWZEECE-UHFFFAOYSA-N 469.029 5.564 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 13145353 GHQDXTNZOHKBDJ-KRWDZBQOSA-N 499.617 5.777 0 40 JKAB COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1OCc1ccc(Cl)cc1Cl 13145621 OGOUKJIQCKAHJN-YRNVUSSQSA-N 453.325 5.988 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2F)cc1 13498044 RGQWBWDTQQPJIR-VWLOTQADSA-N 466.578 5.272 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 13498343 HGAFZBVTARRAAM-AREMUKBSSA-N 462.615 5.128 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500981 SQSIHRYRAASVTK-MHZLTWQESA-N 498.675 5.914 0 40 JKAB CCCc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2c(=O)n1Cc1ccc(Cl)cc1 13513573 SDVZYNHNKXPQEU-UHFFFAOYSA-N 466.368 5.956 0 40 JKAB CC(C)(C)n1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)N(CCc1ccccc1)Cc1cccs1 13561902 BFCDMBFRVAAXMQ-HSZRJFAPSA-N 499.606 6.343 0 40 JKAB CC1(C)[C@H](N(O)C(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1Cc1cccc(C(F)(F)F)c1 13739043 PNDSLCYIMIPZSL-QFIPXVFZSA-N 498.505 6.176 0 40 JKAB Fc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4c(c3)OCO4)=NN21 13759430 ZXHYFORMUQOXKD-AUSIDOKSSA-N 467.294 5.559 0 40 JKAB CC(C)N(Cc1nnc(-c2ccccc2Br)o1)C(=O)c1cc2c(s1)CCCC2 14239196 YUDCGVOJTPIVRZ-UHFFFAOYSA-N 460.397 5.490 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(N4CCC(C)CC4)cc3)o2)cc1Cl 14271344 NTRURLIJVNZCPU-UHFFFAOYSA-N 468.022 6.272 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)c1 14271871 BXUKMGVXYRBIKG-UHFFFAOYSA-N 460.043 5.738 0 40 JKAB COc1c(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc2ccccc2c1Br 14273084 IPGYQCDZFADCFX-UHFFFAOYSA-N 465.303 5.709 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cccc2c(Cl)cccc12 14274666 YQERXHKBJYTGNT-UHFFFAOYSA-N 492.387 7.082 0 40 JKAB Cc1c(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)cccc1-c1nc2ncccc2o1 14277437 MHKFSRCSWHXBIC-UHFFFAOYSA-N 490.774 6.793 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1C 14397793 OMQGXDFHRPXLOW-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB COc1ccc(-c2nnc([C@H](C)OC(=O)/C=C/c3c(C)nn(Cc4ccc(C)cc4)c3C)o2)cc1 14640666 SABUUEWFXVDYRA-JWHUVLAVSA-N 472.545 5.233 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)cc1 14665355 WOCIYZWPTHYCBN-HXUWFJFHSA-N 480.630 5.808 0 40 JKAB O=C1C[C@@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 15307454 IYNMXBSBEXKXJZ-GOSISDBHSA-N 460.386 5.115 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 16035580 KNFNJMHFVORPMV-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)N=C2SCc2ccc(Cl)cc2)c(C)c1 16091175 VRMPCGQPKVIADB-HMAPJEAMSA-N 467.421 7.287 0 40 JKAB O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1 16297858 MNIJHPBMOQHFLH-UHFFFAOYSA-N 451.425 5.003 0 40 JKAB CC(=O)N1N=C(c2ccc3c(c2)CCCC3)Sc2c1nc(-c1ccc(Cl)cc1)n2C(C)=O 16777368 PRQSIRWMAQZOIJ-UHFFFAOYSA-N 464.978 5.563 0 40 JKAB O=C(CSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[nH]1)Nc1ccc(F)cc1 17156176 WJKHTBQISADWJS-UHFFFAOYSA-N 478.983 5.028 0 40 JKAB Cc1nc(-c2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)s2)cs1 19834649 YFLCNVNLHPKDNW-UHFFFAOYSA-N 495.695 5.276 0 40 JKAB CCC(=O)OC1=NN(c2ccc(Cl)cc2)C(=CC2=NCCc3cc(OC)c(OC)cc32)S1 19922840 ATDGNRPODQACBW-UHFFFAOYSA-N 471.966 5.021 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(C)cc1 20050189 ATZXYBNEQUDQMP-HSZRJFAPSA-N 456.995 5.355 0 40 JKAB COc1ccc(C(=O)N2C(=S)C(c3ccc(Br)cc3)=NC23CCCCC3)cc1 20152314 CVWCANREVPCXIK-UHFFFAOYSA-N 457.393 5.391 0 40 JKAB Cc1cccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)c1C 20448476 BTTNSBDUWMRNTI-INIZCTEOSA-N 454.979 5.349 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3cccc(Cl)c3)CC2)N=C1c1ccc(OC)cc1 20578439 LPNYXVCUYKGCKO-UHFFFAOYSA-N 456.999 5.327 0 40 JKAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCCC(C)C)c(OC)c2)n2c(nc3ccccc32)N1 20633310 VLRJAOJMLQVLJW-SANMLTNESA-N 477.605 6.102 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 21595603 PWNBRSWSBORJIF-UHFFFAOYSA-N 452.308 5.448 0 40 JKAB CCOc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccccc1F 22076715 IAFRHHXRWUVGBE-UHFFFAOYSA-N 458.371 6.164 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2cc(C)ccc2C)cc1 22275485 YJZLPHCBSZFWSC-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 22530813 RMWFVZCWBMWRRK-UHFFFAOYSA-N 458.580 5.080 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)Cc2ccccc2)c(C)c1 22535998 XRICGDJEDXVJGO-VWLOTQADSA-N 492.685 5.605 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1cccnc1SCc1c(C)noc1C 24341825 SYPQLUHTBZXZMJ-UHFFFAOYSA-N 483.590 5.080 0 40 JKAB CCCOc1ccc(-c2n[nH]c(SCC(=O)c3ccc(OC)c(Br)c3)n2)cc1 27645265 YXXAPJHMPVHKGD-UHFFFAOYSA-N 462.369 5.007 0 40 JKAB COc1ccc(-c2noc(-c3sc(NC(=O)c4cc(-c5ccccc5)on4)nc3C)n2)cc1 31812525 KVNBAAGCRALRQB-UHFFFAOYSA-N 459.487 5.084 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1cc(Cl)cc(Cl)c1 32692213 GEEYUNAIBGOXIW-UHFFFAOYSA-N 454.382 6.781 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 32797064 KPFVOXXLLUTYTL-UHFFFAOYSA-N 466.503 5.212 0 40 JKAB CCn1c(COc2ccccc2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 35376993 OXCWWQQHRYGRFK-UHFFFAOYSA-N 456.656 5.463 0 40 JKAB Cc1cc(C)cc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(C(C)(C)C)cc2)c1 35397144 QGZMAYQCHIAMJE-UHFFFAOYSA-N 476.690 5.596 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(I)cc3)c2)cc1 38755603 LCMDOKWWCLXSTF-UHFFFAOYSA-N 498.364 6.093 0 40 JKAB COCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(C)cc45)ccc32)c1-c1ccc(F)cc1 40397158 YHPTVKMQOBQYLZ-UHFFFAOYSA-N 481.531 5.029 0 40 JKAB COC(=O)CN1[C@@H](c2ccccc2Cl)Nc2ccc(Br)cc2[C@H]1c1ccccc1 49597319 ZLEDESSJKMQSPC-PKTZIBPZSA-N 471.782 5.791 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)C(c1ccccc1)c1ccccc1 57328006 UTQYRFRJRAHLSC-UHFFFAOYSA-N 478.577 5.213 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4nccs4)sc3c2)cc1 59417651 NSCNQBIHTBBVKU-UHFFFAOYSA-N 482.656 6.033 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N[C@@H](C)CCc1ccc(Br)cc1 59988126 IXRLAJGJQIIDFT-HNNXBMFYSA-N 460.803 5.407 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)NCc1ccc(F)c(Cl)c1 67207602 UJYOZBXKAALMHD-UHFFFAOYSA-N 489.732 5.077 0 40 JKAB CC(C)Oc1ccc(-c2noc(-c3cn(-c4cccc(Cl)c4)c(=O)c4ccccc34)n2)cc1 67245448 JJYINOJLGJABMM-UHFFFAOYSA-N 457.917 6.148 0 40 JKAB CSc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)c1 67295264 RGIHYCNSQKLZJJ-NMWGTECJSA-N 472.389 5.858 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@]1(C)O 67910659 JPGOJQJBPLCRQP-OLPSMHGOSA-N 488.709 5.175 0 40 JKAB biogenic,in-vitro COc1cccc(-n2cc(-c3nc(-c4ccccc4Br)no3)c3ccccc3c2=O)c1 96324279 IALMZXKXAUESJY-UHFFFAOYSA-N 474.314 5.479 0 40 JKAB CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 96791727 GXPWKMBLSASAPE-QKDODKLFSA-N 486.568 5.234 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccccc4Cl)C3=C(O)C2)cc1 101386638 HQRDKZBRMJUWBT-VKGTZQKMSA-N 472.972 6.919 0 40 JKAB COc1ccc(-c2csc(C3=C(O)CN(c4cccc(Br)c4)C3=N)n2)cc1OC 102734676 XSLQCNRRUNPPPT-UHFFFAOYSA-N 472.364 5.356 0 40 JKAB CC(C)(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102736042 KGTCDSBYSHPIRU-TZRRMPRUSA-N 460.961 5.689 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 103718778 HYNYXASNQDVYLP-SNVBAGLBSA-N 450.766 5.369 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 103971907 GBAMHVNDWHYNBF-QKFIJCJASA-N 475.504 5.059 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H](C(=O)O)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 104241680 AUEIDCNWVWJAST-NVIQENEESA-N 498.404 5.441 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2cccc(C)c2C)cc1 109032067 JHJNEZIAXZQXGP-XMMPIXPASA-N 477.586 5.089 0 40 JKAB C[C@H](NC(=O)Cc1ccc(Cl)cc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 109112833 LXCVDXQOJYUZGB-BVZFJXPGSA-N 472.029 5.151 0 40 JKAB CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccccc4Cl)o3)S2)cc1 110703009 HTKXOPORQPXZLB-JCMHNJIXSA-N 451.979 6.338 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1 138613404 SUIYMACNSZBHAY-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1Cc1c(F)cccc1Cl 215110803 WDIHNLJYAUSGID-DJKKODMXSA-N 482.747 7.282 0 40 JKAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 216485734 DCJFWFNFVBKQQS-JOCHJYFZSA-N 492.519 5.611 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)N21 222715798 QDKADQGGDWOSRE-XMDBHEJHSA-N 453.951 5.673 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 222809361 AQRZGTAFXATTAF-QGZVFWFLSA-N 465.421 5.484 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 223331673 KABGUCRDBVIPOU-SFHVURJKSA-N 481.489 5.869 0 40 JKAB O=C(NCc1ccc(Cl)cc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223356682 COBXYXHWNDEGOM-PMERELPUSA-N 497.038 6.359 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 223371646 UVFUIWUPJJWMJU-WXVAWEFUSA-N 493.047 5.582 0 40 JKAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223426850 BSAWYLKTICEQMP-MUUNZHRXSA-N 486.999 5.952 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)cc1Cl 223478292 HOOGJKAZPYUWDZ-RPWUZVMVSA-N 460.990 5.871 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 223493026 YIKZPYREDFWMQW-NRFANRHFSA-N 465.421 5.403 0 40 JKAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223549950 JGYHMXGERMXKCM-DEOSSOPVSA-N 456.630 5.585 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 223649581 AQHQPFKSXDGWQY-IBVKSMDESA-N 481.011 5.576 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)cc1 223704413 IMXDORIMZWARGJ-AJTFRIOCSA-N 476.592 5.068 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 223751349 BTIYLPYQPALFQQ-LXFBAYGMSA-N 474.620 5.540 0 40 JKAB C[C@H](CNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 223752731 ZTWVJTUTCZOYBK-HSZRJFAPSA-N 484.621 5.616 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 223808858 QCSZPNKEJLKSPV-QHCPKHFHSA-N 473.057 5.740 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1c1ccc(N2CCOCC2)cc1 223954300 ZECDGJSOXWUYOZ-UIOOFZCWSA-N 473.646 5.012 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 223978710 UUCZWDHKDLWPNE-MHZLTWQESA-N 474.670 5.395 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)ccc2C)cc1 224085791 YCSGSIUMIZLMOV-UHFFFAOYSA-N 480.630 5.211 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(OC)cc1 224184023 AKIVBNIRLRNIOP-SANMLTNESA-N 466.622 5.029 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n(-c2cccc(Cl)c2)c1C 224390465 WSPSPBXPBXJZES-CLJLJLNGSA-N 491.035 6.767 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1CSc1ccc(Cl)cc1 224391468 PMGAVWQJEKHCPX-UHFFFAOYSA-N 475.997 7.686 0 40 JKAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224474393 UQQZUQCSWIAPNH-GOTSBHOMSA-N 474.973 5.401 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 224515307 IIZAYVRBWCJADP-XMMPIXPASA-N 491.459 5.855 0 40 JKAB Cc1cc(C)c2c(c1)N(CC(=O)Nc1ccc(Cc3ccncc3)cc1)S(=O)(=O)c1ccccc1-2 224559447 CYISSRKTQNMXBH-UHFFFAOYSA-N 483.593 5.104 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccccc1 224600257 LZRAFRPYKLYJMW-NDEPHWFRSA-N 488.628 5.021 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1Cl 224732503 XYRRPEYEFJDRQE-INIZCTEOSA-N 477.830 5.121 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 224737487 KAHJBITWULDKJV-QHCPKHFHSA-N 459.030 5.422 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 224791025 UOUGUTGCXYSEIA-GOSISDBHSA-N 493.500 6.093 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 224816196 ALPSEMYNXSZPNV-SFHVURJKSA-N 477.045 5.579 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 224821813 FRRCTVQGVBZTQO-QGZVFWFLSA-N 495.035 5.718 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 224846823 QXXPTEFWTDWYJS-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 224872958 DEJNJVUHVZKRSS-VWLOTQADSA-N 482.983 5.023 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2Cl)c1 224911999 JICUKKVYJLZWRA-UHFFFAOYSA-N 469.994 5.302 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 224940243 AWSNQXCAKBGYLB-GOSISDBHSA-N 463.449 5.993 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 225105018 RUKGCUIQRMPRGD-JOCHJYFZSA-N 465.034 5.354 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 225133452 JVKZZWLNVRVLBX-CABCVRRESA-N 471.812 5.358 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 225188199 GFDBZFGXAIXFFC-XMMPIXPASA-N 468.638 5.059 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(F)cc1 225340533 NEAYMJKEWLGQKS-MHZLTWQESA-N 476.592 5.069 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)cc1 225487451 YJORWPWTRMRSCG-HHHXNRCGSA-N 476.592 5.069 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 225514399 MTOSHQORDUCLCY-MHZLTWQESA-N 490.619 5.378 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 225569952 CASBPPNQSNJDMD-AREMUKBSSA-N 495.088 5.907 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCN3CCc4ccccc4C3)c2)cc1 225743748 QGUGDKUQBWKTFC-UHFFFAOYSA-N 485.697 5.950 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)C1 225982273 GUFUFHIPFKUPCK-JOCHJYFZSA-N 492.737 5.502 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc(Br)cc3N)o2)c(Br)c1 226348469 ZFBYWBVNTYBKHV-UHFFFAOYSA-N 450.130 5.615 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1 248338812 RWNHLTKFBKYDOJ-MFDHCNMKSA-N 488.709 5.177 0 40 JKAB endogenous,in-man O=C(Nc1ccccc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc1 250817298 PJISADQMTSMWKJ-ZKTOBRONSA-N 470.956 5.522 0 40 JKAB COc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCCC[C@H]3C)n2)cc1 260712531 IMMAEZAVEPDLEJ-GOSISDBHSA-N 463.607 5.143 0 40 JKAB CCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c2ccccc2O1 260793250 HPDLHTWFXGGHIV-KXBFYZLASA-N 499.460 5.347 0 40 JKAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 408560677 NFULYRQPJKRKEI-UHFFFAOYSA-N 471.413 6.080 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 408613771 YBROYKPJVONWHG-LJQANCHMSA-N 471.022 5.057 0 40 JKAB O=C(C(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408636523 RNWHBWRLQRNJKW-RMKNXTFCSA-N 483.999 5.300 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 408661749 CHTQYSDPFCXIGS-KIVTUJJHSA-N 481.589 5.498 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Oc2ccccc2)cc1 408665861 QPPNTRRLTUHVER-UHFFFAOYSA-N 487.339 5.686 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2C)cc1 408673027 XYOIRACFZPGEFR-UHFFFAOYSA-N 460.530 5.250 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccccc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 408674349 ZFLVZMHEVYTMSM-UHFFFAOYSA-N 459.716 6.008 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccc(Br)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408687945 VJEGSDYQISXYDN-PMACEKPBSA-N 487.781 5.001 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1 408736504 CAPHMFBEEMXMIG-FQEVSTJZSA-N 462.575 5.366 0 40 JKAB CCCCCCC1=NN(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)[C@](O)(C(F)(F)F)C1 408953104 LNYCZFHBZIHZAX-KPZWWZAWSA-N 455.304 5.570 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCC(=O)Nc2ccc(Cl)cc2)=N1 408991611 QSGZPCASKBZOTI-XMMPIXPASA-N 491.016 5.625 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc(Br)c4)cc3)C(=O)O2)cc1 409008763 GJGPYJNQWGTMBV-HMAPJEAMSA-N 492.325 5.412 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(Cl)c2)C1=O 409010963 GMTKBMMIAQJBJC-YRIIZNAFSA-N 494.396 5.869 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O 409017901 WETBNNAUWDOPOR-SGEFVQMOSA-N 454.350 6.546 0 40 JKAB O=C(NCCSCc1c(F)cccc1Cl)c1ccc(CSc2ccc(Cl)cc2)cc1 409025060 LARGVOANGNQJBM-UHFFFAOYSA-N 480.457 7.088 0 40 JKAB COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccc2ccccc2c1 409031646 HWGXIUKNKUTGQC-UQQQWYQISA-N 480.589 6.032 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccc(Cl)cc1 409065773 NCTWVPMBBKZDBZ-BKUYFWCQSA-N 472.418 7.381 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1c(C)cccc1CC)S(=O)(=O)c1ccc(C)cc1 409109586 HSZGKQWTCXQSQO-UHFFFAOYSA-N 466.603 5.099 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)cc1 409112410 GCKGBWXVHLUQDE-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n(-c3cccc(C)c3)c(=O)c2c1C 409114330 JCZDAWFKCGDOQP-QZTJIDSGSA-N 483.703 5.898 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)cn(CC(=O)N3CCCC3)c12 409148212 YNROOPPFOVNATA-UCQKPKSFSA-N 491.588 5.202 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1OCC 409150625 DBRGUTBGVRIXFI-BKUYFWCQSA-N 486.615 5.271 0 40 JKAB O=C(OCc1ccc(Cl)cc1)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 409171910 DGQQCAVGGZXXGF-UHFFFAOYSA-N 460.700 5.804 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)cc2C)C1=O 409180129 ULBWHSFVSBYJFW-XYGWBWBKSA-N 488.609 6.311 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 409264394 LDEUNHJAPDDSBS-UHFFFAOYSA-N 456.995 5.517 0 40 JKAB O=C(O)c1sc([C@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1CCCc1ccccc1 585265808 QLTCAELNDVPHKA-OAQYLSRUSA-N 469.006 5.576 0 40 JKAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCOc1cccc(F)c1)CCOCCO2 643573888 PEWNORXGPGPTMC-UHFFFAOYSA-N 477.576 5.186 0 40 JKAB CCn1ncnc1CSc1nc(-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1 1615831939 WVCBPSBMBSHUOX-UHFFFAOYSA-N 451.599 6.169 0 40 JKAB COc1ccc(C(=O)NCc2cc3ccccc3[nH]2)cc1COc1cccc(Cl)c1Cl 652747 VXIOOTBZSUDMJC-UHFFFAOYSA-N 455.341 5.992 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 686634 XJDUBCNQXQIPBL-UHFFFAOYSA-N 460.603 5.884 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)Nc2cccc(Cl)c2)c1C 871409 AJXJUSFHIMDBHD-UHFFFAOYSA-N 463.342 5.655 0 40 JKAB COc1cc(-c2ccc(NC(=O)c3cccs3)c(OC)c2)ccc1NC(=O)c1cccs1 945125 SNRSZKURQYFWDL-UHFFFAOYSA-N 464.568 5.998 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1 1059424 LSRWKEZERJCMEQ-KRWDZBQOSA-N 461.612 5.827 0 40 JKAB O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1ccccc1Cl 1959518 UZIWZDZIVWIYET-UHFFFAOYSA-N 479.237 7.005 0 40 JKAB biogenic O=C(Nc1ccccc1C(F)(F)F)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 2088132 CASPTIXRFJEWKU-DGCLKSJQSA-N 494.848 6.529 0 40 JKAB O=S1(=O)[C@](Br)(c2ccccc2)c2ccccc2[C@@]1(Br)c1ccccc1 2187103 ZCASADKZGBFGGU-WOJBJXKFSA-N 478.205 5.307 0 40 JKAB COc1ccc(-c2coc3cc(OC(=O)c4ccccc4Br)ccc3c2=O)cc1 2235861 GIVALFVBQFREBW-UHFFFAOYSA-N 451.272 5.450 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc2c1CC[C@@H](CC)C2 2741916 RFKBXFWESYLGOX-LJQANCHMSA-N 498.648 7.216 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)c2csc3c2CCCC3)sc2c1CCCCCCCCCC2 2768167 OIWLLMDMRZXSKW-UHFFFAOYSA-N 487.731 7.725 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccc(C(C)C)cc1)N(C(=O)Nc1ccccc1)CC2 3006746 UJRCZWROTVQLDL-RUZDIDTESA-N 460.574 6.038 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C)c4C)cc3N2)cc1OC 3012160 FNNKYUUQJCJFFJ-LAUBAEHRSA-N 474.483 5.430 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)OCC(=O)N(CCc1ccccc1)Cc1ccccc1 3275894 KSCZWXFEJQAXCW-UHFFFAOYSA-N 463.577 5.711 0 40 JKAB CCOc1cc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccccc2)cc(OCC)c1OCC 3288747 FORNXFQAOOTGDC-UHFFFAOYSA-N 486.568 6.092 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)c3cc(OC)cc(OC)c3)cc2)cc1 3323156 CGHPIVQLIUKDNG-UHFFFAOYSA-N 477.557 5.979 0 40 JKAB O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1cn(-c2ccccc2)nc1-c1ccccc1 3327521 KBMHJQGCQKSTCK-UHFFFAOYSA-N 482.565 5.073 0 40 JKAB CCc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)cc1 3353611 HIFDTMNJWPDUKQ-MRXNPFEDSA-N 495.551 5.669 0 40 JKAB Cc1cc(C(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c(C)n1C[C@@H]1CCCO1 3355339 LMYOPIBHONKFKJ-HNNXBMFYSA-N 466.386 5.845 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(OC)cc3)nnc2-c2ccc(Cl)cc2)cc1 3364421 FLIGPIINUUJMBY-UHFFFAOYSA-N 451.979 6.287 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(C)cc1 3659042 ABXZTUZTFRVTKF-LPYMAVHISA-N 462.933 5.723 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H](CO)[C@@H]([C@]3(C)CC[C@H](OC(C)(C)C)C[C@H]3O)CC[C@H]12 4666775 QFWWBUVZEIEDDX-WYQPQVEESA-N 450.748 6.845 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 6074227 ZOAIVFBLNOJIGA-HHHXNRCGSA-N 492.616 5.856 0 40 JKAB Cc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c(C)c1 6195440 JFRBVEDKMDOPAH-UHFFFAOYSA-N 456.615 5.556 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)N[C@H](C)c3ccccc3)cc2c1 6196677 SAVZGFVGKXMWQO-LJQANCHMSA-N 489.616 5.704 0 40 JKAB Nc1c(C(=O)c2ccc(Br)cc2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 8398431 OQPGGDCTIIZZEF-UHFFFAOYSA-N 477.305 6.558 0 40 JKAB COc1ccc(C(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@H]3[C@H]2c2ccc(Cl)cc2)cc1 8444208 QFMUQNCPIUHLDZ-HHURGFRKSA-N 491.418 7.439 0 40 JKAB COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2ccccc2)c1C 8445744 VBFQZOMXSSYHLU-UHFFFAOYSA-N 452.576 5.250 0 40 JKAB Cc1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1Cl 8455770 FUURHJCKELXJSY-UHFFFAOYSA-N 451.751 6.878 0 40 JKAB Cc1ccccc1-c1nc2c(c(SCc3cccc(Cl)c3)n1)Cc1c(CO)cnc(C)c1O2 8589118 IKXPVLHXTHZHHZ-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(Cl)cc3)CC2=O)c(C)c1 8752792 LEFHOUWNSTXRLH-NRFANRHFSA-N 474.004 6.296 0 40 JKAB O=C(N[C@@H]1CCSc2ccccc21)C1CCC(C(=O)N[C@@H]2CCSc3ccccc32)CC1 8825771 SXIRRUCLDWEPCC-ODMAOCJESA-N 466.672 5.499 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccc2c(Cl)cccc12 8833121 SSFCXXCETBLWEV-UHFFFAOYSA-N 490.009 6.602 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)NC[C@@H]4CCCO4)sc3c2)cc1 8856318 VETGKDVOKDCMEN-FQEVSTJZSA-N 499.658 5.115 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 8874820 WETVZBXLWYQHIF-QKKBWIMNSA-N 485.447 6.776 0 40 JKAB Cn1c(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)nnc1-c1ccccc1 8882061 DYMVODFPMRPIRP-QHCPKHFHSA-N 494.414 6.145 0 40 JKAB FC(F)(F)c1cnc(Sc2nccc(/C=C/c3ccc(Cl)cc3Cl)n2)c(Cl)c1 8888048 ZTLSNXYGKILPRM-DUXPYHPUSA-N 462.711 7.172 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(I)cc1F 8895013 QUOUWINKFVRHHO-QHHAFSJGSA-N 495.144 5.264 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)c1nnc(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)o1 9049703 BZTIVVLYRCDQLZ-VFNWGFHPSA-N 467.497 5.960 0 40 JKAB Brc1ccc(-c2nc3nc4ccccc4nc3n2-c2cccc(Br)c2)cc1 9086096 GDDOXBHYASLJQX-UHFFFAOYSA-N 480.163 6.161 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc(Cl)cc5)nc4c32)cc1 9109906 AONBTTLFNPSWAB-DEOSSOPVSA-N 490.950 6.892 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccc(OC)c4)=NN32)cc1 9158007 QVIHGSZIEQLLCA-LADGPHEKSA-N 493.357 5.487 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)c1 9159351 LEOMCIVHJAALSC-OAQYLSRUSA-N 451.309 5.861 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(COc5ccccc5)nc4c32)cc1 9216394 ZSVYPGXPJZCMLD-AREMUKBSSA-N 486.531 6.151 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1 9237019 IYRBUSGXLBRVHN-RPWUZVMVSA-N 485.613 5.358 0 40 JKAB Cc1ccc(OCCOc2cc(C)ccc2C(C)C)c(/C=c2\sc3nc4ccccc4n3c2=O)c1 9246499 GJJQWVWYQCLERB-PKAZHMFMSA-N 484.621 5.655 0 40 JKAB Brc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2cccnc2)cc1 9424838 WBSYCLVHMQPEEP-UHFFFAOYSA-N 463.364 5.260 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)CC1 9445322 MMJKYDBMXIFOJR-UHFFFAOYSA-N 476.023 5.136 0 40 JKAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)c4cc(C)c(C)c(C)c4C)nnc23)c1 9495016 LFGRGAJSBUPHLA-UHFFFAOYSA-N 498.608 5.251 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12)c1ccccc1C(F)(F)F 9518478 PXBTZWLLBPQVJX-UHFFFAOYSA-N 468.387 5.685 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccc(C(F)(F)F)cc1 9579563 JFFMRYSQGDZEAL-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccc(Br)cc32)c(C)c1 9614480 NGXFFSHMGOONFV-HHHXNRCGSA-N 492.413 5.690 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)cc1 9632740 ALPIYSNAVUZTAH-UHFFFAOYSA-N 450.947 6.589 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(NC(=O)c2ccc(COC)cc2)c1 9712527 MXRWDLBRSNTSKY-UHFFFAOYSA-N 486.565 5.047 0 40 JKAB CC(=O)NCCc1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 9729766 JNDPDQKKQDROCV-UHFFFAOYSA-N 483.037 5.367 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCC4)cc1 9730657 NUENIEIUHNVEFV-UHFFFAOYSA-N 483.014 5.573 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)cc2)n1C 10059042 PBXRZBZJURZZKG-IBGZPJMESA-N 463.434 5.931 0 40 JKAB C[C@@H](Nc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1)C(=O)Nc1cccc(Cl)c1 10059948 WINNVBHVLTXLRK-CQSZACIVSA-N 495.921 5.730 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692804 VCCVZHKSPOSRQL-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB Cc1sc2ncnc(SCC(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)c2c1C 11184773 NVMCVYDFTJRWSC-UHFFFAOYSA-N 464.620 5.024 0 40 JKAB O=C(Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccccc12)c1cc(-c2ccccc2)on1 11917155 ANSDTOJLNBCEJU-UHFFFAOYSA-N 491.425 6.611 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)NCc1ccc(-n2ccnc2)nc1 12520079 XURVURNZOOUTKA-ACCUITESSA-N 486.535 5.196 0 40 JKAB Cc1ccc(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1S(=O)(=O)N(C)C 12588942 FVPKKCYRWNFCLZ-UHFFFAOYSA-N 459.571 5.021 0 40 JKAB Cc1ccc(-c2csc3ncn4c(SCC(=O)Nc5nc(C)c(C)s5)nnc4c23)cc1 12640998 GFBNOWGEJBYPLN-UHFFFAOYSA-N 466.617 5.119 0 40 JKAB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2O)C(=O)[C@H]13 12659659 QHSKZVKGIKBLPT-PVYCEXIFSA-N 491.628 5.407 0 40 JKAB O=c1c2cc(Cl)ccc2nc2n1CC/C2=C/c1csc(-c2cccc(Br)c2)n1 12761547 RMDZAOJKDVEKSI-XFXZXTDPSA-N 470.779 5.880 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1cccs1 13042355 CJJKYYSYIABMNK-QFQXNSOFSA-N 476.642 6.486 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)OC(=O)c3ccc(OC(F)F)c(OC)c3)n2)cc1 13096586 HVUZFUKVUYFNED-CYBMUJFWSA-N 476.501 5.167 0 40 JKAB O=C(NC1CC1)[C@@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)c1ccccc1 13112155 CWRUGXLATUAWBR-DEOSSOPVSA-N 472.589 5.439 0 40 JKAB Cc1ccc([C@@H]2CC(c3cn(-c4ccccc4)nc3-c3ccccc3)=NN2C(=O)CCCC(=O)O)cc1 13126281 XSIPWVVMLNLUNR-MHZLTWQESA-N 492.579 5.780 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccco1 13137751 JULYCLQEJGDDBD-LSYYVWMOSA-N 492.531 5.269 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13498191 OSJFPHORJBBVKU-RUZDIDTESA-N 466.578 5.272 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498485 RWUQBXPHHLSZQU-DEOSSOPVSA-N 476.600 5.117 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13501086 RGLUMENVEXNIGX-RUZDIDTESA-N 476.669 5.923 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13501160 YTUTZFRBUPXIBK-RUZDIDTESA-N 462.642 5.614 0 40 JKAB O=C(OCC(=O)N(c1ccccc1)c1ccccc1)c1ccc(NC(=S)Nc2ccccc2)cc1 13579006 ZHGBLWACZCGYDP-UHFFFAOYSA-N 481.577 6.017 0 40 JKAB CCCCc1nc2sc3c(SCC(=O)Nc4cccc(OC)c4)ncnc3c2c2c1CCC2 13595793 SKMGTHFLTOPUPC-UHFFFAOYSA-N 478.643 5.810 0 40 JKAB O=C(Nc1ccc(Sc2ccc(NC(=O)c3cccc(F)c3)cc2)cc1)c1cccc(F)c1 13602097 FOUFHMNWFFKYDH-UHFFFAOYSA-N 460.505 6.621 0 40 JKAB C[C@@]1(c2ccc(Br)cc2)Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 13616376 DJNWCBDEWZCGRT-GGAORHGYSA-N 498.218 6.628 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3OC(=O)c3ccccc3)=NN2C(=O)c2ccccc2)cc1 13658538 YAGGDKMAYIAIDR-MHZLTWQESA-N 476.532 5.906 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)COc4ccccc4)nn32)cc1 13770446 GKBNGQSGHJTCLK-PKTZIBPZSA-N 489.963 5.104 0 40 JKAB COc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)ccc1OCCC(C)C 13800779 KMXYWBBCPSGZCY-JAIQZWGSSA-N 490.412 5.106 0 40 JKAB CCc1nnc2sc(-c3ccc(CNC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3)nn12 13954799 WUZFJMRKXNBPEH-UHFFFAOYSA-N 463.950 5.259 0 40 JKAB CC[C@@H](NC(=O)c1cc(-c2c(C)nn(C)c2C)nc2cc(-c3ccc(F)cc3)nn12)c1ccc(C)cc1 13961205 GTBHGPATXHGTKP-HSZRJFAPSA-N 496.590 5.742 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 14272568 RLSBEJFPIJGVSB-UHFFFAOYSA-N 458.901 6.571 0 40 JKAB COc1c(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc2ccccc2c1Br 14273347 NHJYXXLKFCKTHR-NSHDSACASA-N 473.392 5.148 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3cc4ccccc4o3)CC2)cc1 14291195 RBYPFBIKNGTJBQ-UHFFFAOYSA-N 473.960 5.609 0 40 JKAB C[C@@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)N1CCCc2ccccc21 14359613 UNDKQVHWWXPBDF-GOSISDBHSA-N 495.570 6.563 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2C[C@@H](C)N(C(=O)C3CC3)c3ccccc32)cc1 14607274 IDJSSKPYYMULNR-FQRUVTKNSA-N 460.599 5.467 0 40 JKAB COc1ccc(Br)cc1[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1 15082143 XIZHJSNDKYKGCX-CQSZACIVSA-N 458.333 5.359 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 16637066 NZDHHTMORVHTFQ-WEVVVXLNSA-N 470.809 5.912 0 40 JKAB C/C(Cl)=C\CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CC(C)(C)SC3 17180108 DPWPPTVZZUIYBK-RIYZIHGNSA-N 463.093 6.558 0 40 JKAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1cc(C(F)(F)F)ccc1Cl 19869069 AUAYEUWOOJMIJR-UHFFFAOYSA-N 484.858 5.312 0 40 JKAB O=C(c1ccc(Cl)cc1)N1C(=S)C(c2ccc(Br)cc2)=NC12CCCCC2 20152274 AMKFYUXQAZMNEL-UHFFFAOYSA-N 461.812 6.035 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c1 20152728 DYICSEVHMJBNFU-UHFFFAOYSA-N 458.967 5.398 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 20234611 MVYFZUZFIUWIAS-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1cccc2[nH]c3c(N4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)ncnc3c12 20443077 WNISFQDJFGZNFE-MHZLTWQESA-N 468.004 5.985 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1SCc1ccccc1 20458491 HCEAUUGFSMYUPD-UHFFFAOYSA-N 482.627 5.024 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3ccc(OC(C)C)cc3)c2)cc1 20482000 OIPXBWHEIJRSQX-UHFFFAOYSA-N 472.994 5.166 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2Cl)cc1 20494768 KSEYBXWQQLKALJ-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1 20583201 HYDZRHVCKVYQAJ-UHFFFAOYSA-N 491.638 5.253 0 40 JKAB CCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)cc1 20767149 JMTRDBMVXSMJJZ-UHFFFAOYSA-N 454.979 5.296 0 40 JKAB COc1ccc2cc(/C=C3/SC(=N)N(C(C)=O)C3=O)c(Sc3ccc(Cl)cc3)nc2c1 21596681 CPYSJISMGDHDRI-XLDQHIIVSA-N 469.975 5.446 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2cccc(Cl)c2C)cc1 22325707 GAQIRFLSJJWGRM-OAQYLSRUSA-N 485.049 5.646 0 40 JKAB FC(F)Oc1cccc(-c2cc(-c3cccc(OC(F)F)c3)n(-c3cccc(Cl)c3)n2)c1 22571316 UFRJCNBWJGBENQ-UHFFFAOYSA-N 462.830 7.063 0 40 JKAB O=C(NC[C@@H]1CCCO1)/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1 26687975 TWRBXEXHUZZBOO-KWJZBXMYSA-N 485.367 5.320 0 40 JKAB CCc1ccc([C@@H]2C(c3nc4ccccc4s3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 27021727 BJXOFMKGUZUORG-LJQANCHMSA-N 491.594 5.467 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2)s1)N1CCc2sccc2[C@@H]1c1cccs1 29403015 DVJIEMPGJFZPPE-LJQANCHMSA-N 470.670 5.671 0 40 JKAB Cc1sc2c(c1C)c1nc(-c3ccncc3)nn1c(=O)n2Cc1c(Cl)cccc1Cl 31818450 WBKIQHYJESKSRE-UHFFFAOYSA-N 456.358 5.140 0 40 JKAB CCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(-c3ccccc3)cn(C)c2c1=O 33114449 VCLJTRFGQMDYPE-UHFFFAOYSA-N 466.994 5.196 0 40 JKAB CCOc1ccc(N[C@H](NC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)C(Cl)(Cl)Cl)cc1 33672164 XOIDZQZFBDSORF-UTRMSSBJSA-N 465.849 6.381 0 40 JKAB CC1=C[C@@H](CNCCc2c[nH]c3ccccc23)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 35442719 WHCVWCSBNHEBCT-FIXSFTCYSA-N 472.637 5.181 0 40 JKAB biogenic,in-vitro C[C@@H]1C[C@@H](C)CN(CCC(=O)O[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1 35485020 UZYZRISMGTUDCJ-NNNYYBKCSA-N 457.699 5.878 0 40 JKAB biogenic COc1cc(/C=C2/SC(Nc3ccc(O)cc3)=NC2=O)ccc1OCc1ccccc1Cl 35645467 IMDYGEANMOFPNW-LPYMAVHISA-N 466.946 5.716 0 40 JKAB Cc1ccccc1N(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(F)cc1 40142977 HQYHAXFTJGRGDL-JOCHJYFZSA-N 488.584 5.498 0 40 JKAB CCCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2)C1 44803816 NUYQQJYUNPOGJT-MRXNPFEDSA-N 469.383 5.036 0 40 JKAB C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1 44946283 SKELPFIZDGCUFQ-FQEVSTJZSA-N 472.566 5.771 0 40 JKAB O=C(c1cccs1)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@@H]1c1cccs1 49545542 RFVKIIXNGLQSCP-OAQYLSRUSA-N 493.635 5.602 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccccc3Cl)nc3ccsc3c2=O)cc1C 57426323 MXZZHLZLBBWVEA-UHFFFAOYSA-N 470.019 5.507 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccsc2c1=O 57488936 RWXYDJGJHPKLKW-UHFFFAOYSA-N 465.575 5.114 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641652 DUSNOCWTFZCGRB-RUZDIDTESA-N 472.637 5.430 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642205 RDUMLUWFRBBEIN-AREMUKBSSA-N 484.648 5.790 0 40 JKAB CCOC(=O)c1sc2nc(CN(C)Cc3ccccc3)nc(N(C)Cc3ccccc3)c2c1C 58450298 PSDLPRZSRJCWJX-UHFFFAOYSA-N 474.630 5.445 0 40 JKAB Cc1ccc(C)c(C(=O)Cc2cc3cc(Br)cc(Br)c3oc2=O)c1 59474327 RDQURZQENXZVLX-UHFFFAOYSA-N 450.126 5.360 0 40 JKAB O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3cccc4ccccc34)sc2c1 59474756 OJRCIWGZNFHAKK-UHFFFAOYSA-N 452.560 6.542 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)[C@H](C)C1 59483582 ZUVQEDRTZMBCRG-VQTJNVASSA-N 462.663 5.971 0 40 JKAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccc(Cl)cc1)c1ccccc1Br 59502223 SHGPYGYGNLBALV-UHFFFAOYSA-N 469.722 5.003 0 40 JKAB Cc1cc(C)n(-c2nc3c(Cl)cc(NC(=O)c4ccc(Cl)cc4)c(Cl)c3s2)n1 72229011 UYVGHKKCPMWOLM-UHFFFAOYSA-N 451.766 6.311 0 40 JKAB Cc1ccc(C(=O)[C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 72332586 BPONIWPOZOTVEY-RCZVLFRGSA-N 451.353 6.363 0 40 JKAB C[C@]12CC[C@@H]3c4ccc(O[C@@H]5CCCCO5)cc4[C@H](O)C[C@H]3[C@@H]1CC[C@@H]2O[C@H]1CCCCO1 77273412 MCLZNKNXAOPACD-WZNBWYLUSA-N 456.623 5.851 0 40 JKAB in-vitro CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2nc(SCc3ccc(C)cc3)nc2N1 80324670 WJAANTABULTMTR-DEOSSOPVSA-N 467.598 5.806 0 40 JKAB Oc1c([C@H](c2ccccc2)N2CCN(c3cccc(Cl)c3)CC2)sc2nc(-c3ccco3)nn12 90485767 CJWYRFPUPJODAF-NRFANRHFSA-N 492.004 5.321 0 40 JKAB O=C(COc1ccc(Cl)cc1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 96398753 ACAHMXQUKMSWIH-KBJGWBIESA-N 492.953 6.820 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(Cl)cc1 100425244 WJBUYSZQSZMZHP-WTYVLRPYSA-N 456.973 7.300 0 40 JKAB Cc1ccc(N[P@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3cccs3)N2C)cc1Cl 102141047 CGXRFCXKCWKMKR-WJOKGBTCSA-N 481.949 6.158 0 40 JKAB COc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(O)cc2)CC3)c1 104285334 YKFXLIPNEXDJKC-CYVLTUHYSA-N 480.520 5.231 0 40 JKAB O=C1S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)N1Cc1ccccc1F 106695850 IXGDETXNZZXKNU-XKZIYDEJSA-N 498.373 6.404 0 40 JKAB CCCC[Sn](CCCC)(CCCC)c1ccc(CN2CCN(C)CC2)cc1 169811552 CVGAJHSCEFONIN-UHFFFAOYSA-N 479.341 5.490 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)C1=O 205783318 PDDGAFBRICENCC-DJKKODMXSA-N 480.369 5.560 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)c1 215181292 IJJOHAVQWDAVJG-BHGWPJFGSA-N 493.968 6.193 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O 215196358 AGCIRKWOZXUDNZ-AUEPDCJTSA-N 481.957 6.246 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 216292733 LGNUECXPNUWRQW-RUZDIDTESA-N 474.582 5.745 0 40 JKAB COc1cc(C)c(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1C 222706335 FNJAZBWKLDNJJO-UHFFFAOYSA-N 451.588 5.641 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 223315575 LWSDLTRMFRGSAO-WXVAWEFUSA-N 493.047 5.582 0 40 JKAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223357549 BDVYDOXADURUNW-NDEPHWFRSA-N 452.554 5.299 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1C 223367410 GFDPJPXVOXKRAE-RBJSKKJNSA-N 486.656 5.545 0 40 JKAB O=C(NCCOc1cccc2ccccc12)C1CCN(Cc2c(Cl)cccc2Cl)CC1 223555285 MOOXZFUSXNRMIR-UHFFFAOYSA-N 457.401 5.554 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 223670810 ACASYPLXXRUYPC-QHCPKHFHSA-N 491.097 5.943 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)ccc1C 223692605 ZUOVBLUZXHECFB-YIXXDRMTSA-N 490.619 5.376 0 40 JKAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1ccc(N2CCN(c3ccccc3)CC2)nc1 223911524 NUMIPUQMLGIIKN-UHFFFAOYSA-N 469.614 5.155 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 224000013 GLFFKSLXLHOWLV-GOSISDBHSA-N 477.432 5.465 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1Cl 224048041 ZGBVAJVAHSPOJA-XZOQPEGZSA-N 485.053 5.494 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 224053484 MGWBQDVKWQLODS-NDEPHWFRSA-N 456.630 5.321 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 224285160 HPNISGSYGJALSC-DEOSSOPVSA-N 482.983 5.024 0 40 JKAB COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1COc1ccc2ccccc2c1 224313973 PZDRCAPDRFDJFN-UHFFFAOYSA-N 451.444 6.699 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224328840 KENJDAPIMYTPKK-RPBOFIJWSA-N 477.008 6.404 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224412847 VPRITXPBAGMLQK-GOSISDBHSA-N 493.475 5.859 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224413349 QRFFMVSFMMKOKV-KRWDZBQOSA-N 465.421 5.124 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224420283 ZCLZBBWSWPQGMR-GOSISDBHSA-N 481.489 5.725 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 224421721 PYXAASHRVXQRCO-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1 224664202 YCDURYFNQSFRRR-IBGZPJMESA-N 459.055 5.439 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 224710605 OHJGYVICACNBOC-NDEPHWFRSA-N 493.072 6.169 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224813281 AKBWMMJCRVMJFV-HXUWFJFHSA-N 455.042 5.701 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224835502 WQECAQJKNUTVCM-LJAQVGFWSA-N 498.667 5.690 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224929872 QRMXCGQNLVYFFC-MHZLTWQESA-N 477.048 5.664 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224969278 YDLUXHVEKYALDP-QGZVFWFLSA-N 479.448 5.613 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224970888 CJDLYJYYYKQCSI-QHCPKHFHSA-N 495.516 5.849 0 40 JKAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)(C)C)c(OC)c1 225116404 CAAIGOMHCHJJNL-GOTSBHOMSA-N 477.634 5.073 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 225185286 SXJXXGWAGBOBRY-FQEVSTJZSA-N 495.845 5.123 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 225280783 CLWJSJSAKFKMNW-MUUNZHRXSA-N 472.629 5.402 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 225353200 SRTKBPWWYULIDF-VWLOTQADSA-N 452.664 5.386 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccccc2)N1c1ccc(OC2CCCC2)cc1 225375547 VEYSKAXKNGVUOU-IZLXSDGUSA-N 480.637 6.371 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1F 225377317 VPJGBDLYWLCLQI-VWLOTQADSA-N 470.654 5.358 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225378705 OALQFDMKXSTWIT-DEOSSOPVSA-N 475.460 5.835 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 225604581 HRKFTCGYMQVMRC-OXQOHEQNSA-N 451.394 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 225630701 QPLNLDNETBRPPO-HRAATJIYSA-N 495.845 5.203 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 225709356 FPSRVLXODAMCQG-HXUWFJFHSA-N 495.461 5.724 0 40 JKAB COc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225982135 KMBIVBVVRBNOLA-UHFFFAOYSA-N 487.673 5.236 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)N1c2ccccc2Sc2ccc(Cl)cc21 226363684 NGYSBUZIMIBHIT-SDNWHVSQSA-N 464.373 8.096 0 40 JKAB Cc1nc2ccccn2c1-c1nnc2sc(-c3cccc(OCc4ccccc4Cl)c3)nn12 227143151 IVKJGUOUAYGNRZ-UHFFFAOYSA-N 472.961 5.708 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 408586151 LOCPGXXNMFDMSM-UHFFFAOYSA-N 463.043 5.734 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1 408597449 ZYOZHKNRWQTISJ-UHFFFAOYSA-N 452.967 5.414 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)NC(=S)N1 408604481 JTYPAVHEXGKTEB-HXUWFJFHSA-N 468.376 5.141 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 408643572 ASVDLTFHNQNTIT-UHFFFAOYSA-N 464.880 5.498 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 408680029 XWRPWCNFEJBEBH-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Cl)cc2)cc1-c1ccc(-c2ccccc2)cc1 408724276 JJXHVRPUYTZTJM-UHFFFAOYSA-N 463.968 7.420 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCc1ccc(Cl)cc1Cl 409041101 ZDGVLSSJRJWQIJ-MFOYZWKCSA-N 451.375 5.001 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccccc2F)C(=O)N1CCOc1ccc(F)cc1 409054746 WFWLWMJQECBWEM-HAHDFKILSA-N 467.493 5.659 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2cccc(Cl)c2)cc1 409177771 GZYHTFJDWJLQQT-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB COc1cccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)n2C)c1 409207150 PRKVHJJXJVLMRP-KTMFPKCZSA-N 476.601 6.837 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc(Cl)c1O 409348704 OQTFINGPTRLLIG-NDENLUEZSA-N 482.945 5.273 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)nnc2-c2ccccc2)cc1 409353618 OJBDNBQGNKHIKL-UHFFFAOYSA-N 497.649 6.405 0 40 JKAB O=C([C@H]1C[C@H]1c1ccc(Cl)cc1)N1CCC2(CC1)Cc1ccccc1CN(CC1CC1)C2=O 585105884 WMUYNPNMYDLVBT-DQEYMECFSA-N 463.021 5.047 0 40 JKAB Cc1nc(NC2CCN(Cc3ccc(OC(C)C)c(Cn4cccn4)c3)CC2)c2cc(C)sc2n1 585292595 KYFOSEQYVRQRHN-UHFFFAOYSA-N 490.677 5.417 0 40 JKAB CCOc1ccccc1CN1CCC2(CCCCc3ccccc3OC[C@H](CC(C)C)NC2=O)CC1 643578685 FVYJGMCULSYREO-MHZLTWQESA-N 492.704 6.004 0 40 JKAB O=C(CN1CCCCC1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643581979 MFWRQKIVOUJYSD-MHZLTWQESA-N 469.629 5.117 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)c1ccccc1 1889283840 WXPROVOMHYNFTO-YTULEMDISA-N 498.663 7.400 0 40 JKAB COc1cccc(CC[C@@H]2O[C@@H]3c4cc(Cl)cc(OC)c4OC(C)(C)[C@H]3C[C@H]2C(=O)O)c1 2037872763 MGRIWMVLEIAGHG-IWLVTHKOSA-N 460.954 5.308 0 40 JKAB CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4OCC)CC3)c3ccccc3n2)cc1 671145 OJTBZBCAEQSSTP-UHFFFAOYSA-N 481.596 5.662 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1cccc(I)c1 821769 VIRQOSCQGMRJPM-UHFFFAOYSA-N 458.230 5.491 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 868961 FKBKHYWQHRRIJC-UHFFFAOYSA-N 472.950 5.318 0 40 JKAB Cc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 891423 CUPLSZDNUFGKFU-UHFFFAOYSA-N 477.611 5.068 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)cc1 916214 YXKJNFDNTTUCHG-UHFFFAOYSA-N 474.586 5.035 0 40 JKAB Cc1cc2cc(CN(Cc3ccco3)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1Cl 931567 VNCOPOWZWROANQ-UHFFFAOYSA-N 451.979 5.160 0 40 JKAB CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1ccc(F)cc1 936531 SSZKANKKJUWDJM-LJQANCHMSA-N 458.946 5.215 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(Br)c2)n2nc(-c3ccccc3)nc2N1 949733 IFVPYXXNRNBGFM-JOCHJYFZSA-N 486.373 5.635 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 959945 KTJCTCKIAWEUSG-UHFFFAOYSA-N 484.314 5.163 0 40 JKAB Cc1ccc(-c2c(S(=O)(=O)c3ccccc3)cnc3cc(-c4ccc(Cl)cc4)nn23)cc1 988008 FHZGBRXCOLLRTJ-UHFFFAOYSA-N 459.958 5.858 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)Nc3ccccc3OC)cc2c1 1327670 AMOJMMCQBDBWNY-UHFFFAOYSA-N 457.530 5.170 0 40 JKAB Cc1cc(NC(=O)CCc2ccccc2)ccc1NC(=O)CSc1nnc(-c2cccs2)n1C 1338927 GWDUYRNJOOEJIW-UHFFFAOYSA-N 491.642 5.154 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)c3ccc(OC)c(OC)c3)N(c3ccccc3)C2=O)cc1 1409366 PGXFICRBRZXCCT-PXLXIMEGSA-N 488.565 5.072 0 40 JKAB CC(=O)Oc1c(Br)cc2c(c1Br)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 1425519 YFXBZZWBPIJJDQ-CFOBNSSQSA-N 470.201 5.562 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 1796945 CNKGQAQSGPWZAM-UHFFFAOYSA-N 463.320 7.216 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)sc2c1CCC2 1896082 YKZYMUMERUFGGW-UHFFFAOYSA-N 487.672 5.336 0 40 JKAB Cc1cc2nc(-c3cc(NC(=O)OCc4ccc(C(C)(C)C)cc4)ccc3Cl)oc2cc1C 2050967 OAUYLOUOMFTFHG-UHFFFAOYSA-N 462.977 7.811 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1cccc2ccccc12 2074075 BIYUQLBROCREDV-UHFFFAOYSA-N 480.593 6.135 0 40 JKAB Cc1cc(Br)cc2c(C(=O)OCC(=O)c3ccccc3)cc(-c3ccccc3)nc12 2079564 JVNLCVQZFRXARW-UHFFFAOYSA-N 460.327 6.012 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C(N)=O)C1 2085881 HEPXGUARQAAMPP-SFHVURJKSA-N 483.637 6.446 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 2306549 JUGGCPSMXMXSTL-BOPFTXTBSA-N 462.221 6.072 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 2342046 RPPBVFGHCQBKFU-DEOSSOPVSA-N 482.561 6.250 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)c(OC)c1 2343965 YSROHBGOMFJAAA-JWQCQUIFSA-N 490.922 5.301 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(OC)cc2)cc1 2354402 IQIRAPHBLIZHNE-UHFFFAOYSA-N 474.586 5.148 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3)Nc1ccc(Cl)cc1 2383154 CBFVHQOGUMVECA-UHFFFAOYSA-N 486.018 5.362 0 40 JKAB CCOc1cc2c(cc1OCC)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(=O)O)cc1)C(=O)C2 2426140 ZNVZGOQFEJBDFR-VWLOTQADSA-N 465.933 5.514 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)c(C)c1 2638863 YYTMVUCDYLFLHO-UHFFFAOYSA-N 477.655 5.779 0 40 JKAB CCCCc1nnc(NC(=O)c2cc(Cl)cc(Cl)c2I)s1 2663915 BHULEXFPYILOHO-UHFFFAOYSA-N 456.136 5.044 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(Br)s1)Nc1ccccc1-2 2745358 BEISROPSWQYONX-KRWDZBQOSA-N 463.426 6.148 0 40 JKAB C[C@H]1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc2N1C(=O)c1ccc(Cl)cc1 3132974 JGBAYHWEISMBQS-AWEZNQCLSA-N 459.760 6.229 0 40 JKAB COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Oc1ccc(Cl)c(Cl)c1 3133189 XEUGINTWABATOR-UHFFFAOYSA-N 462.185 7.183 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 3213712 NJMZNQQHTUMTRN-UHFFFAOYSA-N 498.866 5.141 0 40 JKAB CC(C)(C)c1cc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc(C(C)(C)C)c1 3216523 CPBGVYYZMUOADI-UHFFFAOYSA-N 450.623 6.067 0 40 JKAB CCc1ccc(NC(=S)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccccc5)nn24)CCCC3)cc1 3219692 OBDXFKZWZYTBHA-UHFFFAOYSA-N 490.676 7.465 0 40 JKAB COc1ccc2c(c1)c(CC(=O)N1CCCc3ccccc31)c(C)n2C(=O)c1ccc(Cl)cc1 3231510 ASMHCJFRDZOJSZ-UHFFFAOYSA-N 472.972 5.822 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1N1CCc2ccccc2C1 3254774 UGTQQEOMSIDGCP-UHFFFAOYSA-N 450.947 5.391 0 40 JKAB C[C@@H](Sc1nnc(NCc2ccccc2)s1)C(=O)Nc1ccc(Oc2ccccc2)cc1 3264070 SJPCHBZFQKOXJT-QGZVFWFLSA-N 462.600 6.062 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)N[C@@H](C)[C@H](c3cccs3)N3CCCC3)cc12 3265073 QRDDWUOPKONADD-KSFYIVLOSA-N 485.078 6.066 0 40 JKAB C[C@H](OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)C(=O)N1CCCc2ccccc21 3306211 JUQIKVISKMSZMH-APHAIJBRSA-N 483.593 5.525 0 40 JKAB CCCN(CC1CC1)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(Cl)cc1 3337170 ZSCWXWVMHJPHAQ-UHFFFAOYSA-N 471.026 5.337 0 40 JKAB O=C(COC(=O)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)c1ccc(C2CCCCC2)cc1 3406114 UMAFQZPYEMPUHQ-YIXXDRMTSA-N 481.589 5.190 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc(=O)sc3c2)c(C)c1 3653803 TWPRFKAXUJAWOU-UHFFFAOYSA-N 473.959 5.160 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)c1 3769419 ADUBZAFZNIYYEC-YDZHTSKRSA-N 484.404 7.117 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(-c2cc(Cl)ccc2Cl)o1 4109881 DJAKPMNTKFHKHW-UHFFFAOYSA-N 483.317 7.515 0 40 JKAB Cc1ccc(C(=O)[C@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)c2ccco2)cc1 4125100 FVJCTUJDQHORGG-IGKWTDBASA-N 465.299 5.125 0 40 JKAB aggregator COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccc(F)cc3)C2)cc1OC 4142155 QJCGFWIIVRGFFF-QGZVFWFLSA-N 473.298 5.190 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O 4293119 ZKHVKSAMEUAGEN-ZDVUJKDSSA-N 490.681 5.708 0 40 JKAB COc1ccc(CC2=NCCc3cc(OCc4ccccc4)c(OC)cc32)cc1OCc1ccccc1 5439239 CYSTZTLJXONADZ-UHFFFAOYSA-N 493.603 6.450 0 40 JKAB CCC(C)(C)[C@@H]1CCc2oc3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3c2C1 6023461 STBWAVKLQCMMBU-LJQANCHMSA-N 453.648 7.072 0 40 JKAB Oc1cc(OCc2ccc(Cl)cc2)ccc1-c1n[nH]cc1Oc1ccc(-c2ccccc2)cc1 6144048 AZDGMPUBXVRDCQ-UHFFFAOYSA-N 468.940 7.474 0 40 JKAB CCCN(Cc1ccccc1)C(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 6481821 ILTAJLXWRXUKJQ-UHFFFAOYSA-N 457.577 7.016 0 40 JKAB C[C@@H](NC(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)c1ccccc1 8387540 SSJBPYBBMIVHEH-KYOSRNDESA-N 499.356 5.858 0 40 JKAB COc1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCc2ccc(OC)c(OC)c2)cc1F 8443427 LGDBWWSWFCRLQD-WCTVFOPTSA-N 482.552 5.996 0 40 JKAB Cc1ccc(CSc2nc(-c3ccccc3C)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 8589122 WZDHFXAESMXQEJ-UHFFFAOYSA-N 455.583 5.945 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)ccc1NC(=O)c1ccco1 8833133 LJHSFELYCXMGDA-UHFFFAOYSA-N 479.945 5.474 0 40 JKAB O=C(Nc1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1Cl)c1ccco1 8833134 REMPOBOLLMPISO-UHFFFAOYSA-N 484.364 6.119 0 40 JKAB O=C(Cc1csc(SCc2ccc(Cl)cc2Cl)n1)Nc1ccc2c(c1)OCCO2 8935848 ZMRBTDIBGJDPIW-UHFFFAOYSA-N 467.399 5.695 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccccc1Br 9059467 SMXKCEYXJBAAIX-GFCCVEGCSA-N 482.325 6.044 0 40 JKAB C=Cc1ccc(CSc2nc(-c3ccc(CC)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116427 LRMPUFLOXPEGIN-UHFFFAOYSA-N 481.621 6.534 0 40 JKAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)Cc1sc(C)nc1-c1ccc(F)cc1 9125192 AOCYUWKQOBUNLK-UHFFFAOYSA-N 493.560 5.069 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2c(Cl)cccc2Cl)cc1 9215632 RLKKJJQYHNYMIK-UHFFFAOYSA-N 469.368 6.238 0 40 JKAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cccc(Cl)c1C)S2 9295076 OWZNGSYGJCHFMQ-NHCUHLMSSA-N 456.015 5.153 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)cc1Cl 9308106 WHXLIQODKKNIIT-UHFFFAOYSA-N 468.966 5.288 0 40 JKAB COc1ccc([C@H](NCC[C@H](c2ccc(F)cc2)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 9334954 RKZLOOJIGRCSPB-JBBQQGGESA-N 479.592 6.320 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCC)cc1OC 9409278 ISMMLVYKXFGRKJ-MHZLTWQESA-N 477.605 6.095 0 40 JKAB Cc1cc(C(=O)CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)c(C)n1C[C@H]1CCCO1 9416289 WZPCAYHCHUKRPB-OAHLLOKOSA-N 485.656 5.285 0 40 JKAB Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc3c(c(-c4cccs4)c12)CCC3 9427883 LFTYATFODZOPKV-UHFFFAOYSA-N 470.417 6.111 0 40 JKAB CCOc1cccc(NC(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)c1 9463351 DAISVJZSKMWGRQ-UHFFFAOYSA-N 463.506 6.277 0 40 JKAB COc1ccc(OCc2nnc(SCc3cc(C(C)=O)ccc3OC)n2-c2ccccc2F)cc1 9469351 LBCWOCPQWYSFIX-UHFFFAOYSA-N 493.560 5.498 0 40 JKAB Cn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)nnc1-c1ccc(F)cc1 9492894 FWHILYNRRPPMEN-HXUWFJFHSA-N 495.967 5.338 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 9510981 YHGKSDVVDLDWAJ-XMMPIXPASA-N 498.560 5.950 0 40 JKAB COc1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)c(OC)c1 9578052 ITZAWQJCTIZMAT-UHFFFAOYSA-N 484.628 5.385 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Cl)cc23)no1 9581403 FAHZDOVGQCXCFF-UHFFFAOYSA-N 456.285 5.301 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 9632584 DMEJRUBHZIOIKS-UHFFFAOYSA-N 491.638 5.456 0 40 JKAB COCC(=O)n1nc(NCc2ccc(Cl)cc2Cl)nc1NCc1ccc(Cl)cc1Cl 9847150 DIRGSUPGOHDGTM-UHFFFAOYSA-N 489.190 5.403 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NCCC3=CCCCC3)n2C2CCCCC2)cc1OC 9882363 GJMKQUMFRKWJHB-UHFFFAOYSA-N 484.666 5.566 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1N1CCOCC1 9907780 OEJNEDSGQAUHAZ-UHFFFAOYSA-N 489.355 5.519 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@H](C)Oc2ccc(F)cc2)o1)c1ccc2ccccc2c1 9952321 BHLDRCLQXXSHMO-HOTGVXAUSA-N 451.523 5.471 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1NC(=O)c1ccc(Cl)cc1Cl 10060050 MCWPZKYJBBEDCZ-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB CCOC(=O)c1ccc(NC(=O)C(=O)c2c(-c3ccc(OC)c(Cl)c3)cc3ccccn23)cc1 10119235 KXVGPNXEOKLBNM-UHFFFAOYSA-N 476.916 5.266 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)nc3c2)cc1 10120261 AUWMEBKMNWROHD-MRXNPFEDSA-N 476.529 5.950 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1)Nc1ccccc1C(F)(F)F 10272425 QZLZBGMMMRMWMH-UHFFFAOYSA-N 499.470 5.534 0 40 JKAB CC(C)C(NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1)C(C)C 10313821 FGDUYAZGFWXQIW-UHFFFAOYSA-N 471.450 5.370 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)N(Cc1ccco1)c1nc2c(Cl)cccc2s1 10527219 AGVZMSWOLXROGF-UHFFFAOYSA-N 492.981 5.469 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)C[C@@H]2CCCO2)cc1 11915363 AZPBZWUVKNYVPN-NRFANRHFSA-N 450.406 5.878 0 40 JKAB COc1ccccc1N(C(=O)Cc1c[nH]c2ccccc12)[C@H](C(=O)NC1CCCCC1)c1cccnc1 12475482 LGONGRCISOIWGS-LJAQVGFWSA-N 496.611 5.337 0 40 JKAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCc4csc(-c5ccco5)n4)nnc23)c1 12527093 AYQJDVGZQYZLNB-UHFFFAOYSA-N 487.566 5.051 0 40 JKAB CC[C@H](c1nnc(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)n1Cc1ccccc1)N(C)C 12600821 VJVASNGYROZINX-JOCHJYFZSA-N 492.649 5.018 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)/C=C/c3ccc(OC(F)F)cc3)ccc21 12619391 WXFFJHDUMYPZSO-NTEUORMPSA-N 464.468 5.611 0 40 JKAB CC(=O)O[C@@H]1CC[C@@H]2C(=CC[C@@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)C1(C)C 12659933 CQQNBMVDVWGBMD-IVSIMNEBSA-N 468.766 8.740 0 40 JKAB biogenic C[C@@H]1CCC[C@H](n2c(SCC(=O)Nc3nnc(-c4ccccc4)o3)nc3ccccc3c2=O)[C@@H]1C 12682832 IHGQNROXFJNAMJ-LZJOCLMNSA-N 489.601 5.175 0 40 JKAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1 12712676 OVMUDPZXHUZLHS-GDLZYMKVSA-N 497.643 5.239 0 40 JKAB COc1ccc(NC(=O)c2ccccc2NC(=O)Cc2csc(-c3ccsc3)n2)c(OC)c1 12749251 JHZNLUALKSPOOA-UHFFFAOYSA-N 479.583 5.322 0 40 JKAB COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1 12873765 PJEKLAGMFKCHJY-UHFFFAOYSA-N 483.568 5.072 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1 12916068 YCZDTPUICWLWGV-PXLXIMEGSA-N 486.540 5.026 0 40 JKAB COc1ccc(CN(C)C(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1F 12978055 SMCGXIYEYVXKID-QFIPXVFZSA-N 454.929 5.008 0 40 JKAB CN(C(=O)c1ccccc1C(=O)OCc1nc(-c2cccc(Br)c2)no1)c1ccccc1 13008916 JSNXEEANAUKXQK-UHFFFAOYSA-N 492.329 5.133 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2cccs2)N3)sc(C)c1C 13121889 OGEASZXVZWLMSL-DOMZBBRYSA-N 498.552 5.712 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)c3cc4ccccc4o3)n2-c2ccc(Cl)cc2)cc1 13134560 GNUYULMBNXLGLB-UHFFFAOYSA-N 459.958 6.617 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)cc2c1 13500447 SVDNQPPBRLMXOG-MHZLTWQESA-N 496.615 5.058 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3cccc(Cl)c3)c(C)nc2n1Cc1ccccc1OC 13509650 VPYLSYXZCCPVDY-UHFFFAOYSA-N 477.996 6.437 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 13514400 NVTAQODLHBKFID-HJOGWXRNSA-N 497.378 5.833 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1S(=O)(=O)N1CCCCCC1 13581693 YLDCEEQFNWDNHS-UHFFFAOYSA-N 480.586 5.305 0 40 JKAB COc1cccc(-n2c(/C=C/c3ccccc3C)nc3ccc(I)cc3c2=O)c1 13584322 KXHWDTOUDAJSST-JLHYYAGUSA-N 494.332 5.478 0 40 JKAB COc1cccc(Cn2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)c1 13960580 HVUWUDSQUVOFST-UHFFFAOYSA-N 498.218 6.799 0 40 JKAB Fc1cccc(Cn2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)c1 13960793 FIDYZZSYWYLHKB-UHFFFAOYSA-N 460.402 6.607 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)c(F)c1F 14274858 PDNBYQDDVRTZRF-UHFFFAOYSA-N 491.491 5.655 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 14278379 JSYKVNGDEBJKKK-UHFFFAOYSA-N 478.951 7.353 0 40 JKAB Cc1c(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 14357688 FETHIABTNJWOFL-SWLSCSKDSA-N 496.576 6.204 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc2)cc1 14412694 KDGNQNOEDANHPB-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2C[C@@H](C)N(C(=O)C(C)C)c3ccccc32)cc1 14607273 CDLDUTSPDXFZBO-RLWLMLJZSA-N 462.615 5.713 0 40 JKAB Cc1noc2nc(-c3cccs3)cc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)c12 14712629 QECKWTBPUXQASJ-LBPRGKRZSA-N 475.448 5.463 0 40 JKAB CC[C@H](OC(C)=O)c1cc(=O)oc2c(C(=O)[C@H](C)CC)c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c12 14718757 UTENTZJIWUVVPY-UGEVSEOWSA-N 498.616 6.682 0 40 JKAB biogenic,in-vitro O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 14771746 UNNSGUQLPXJEOF-UHFFFAOYSA-N 463.887 5.295 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)C(=O)Nc2cccc(C3OC(C)(C)C(C)(C)O3)c2)c2ccccc21 15109176 BLCVIMBSBHNPJV-UHFFFAOYSA-N 482.580 6.269 0 40 JKAB CC(C)Cc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc(Br)cc2)o1 15881592 MVCKIJKZBURQTJ-UHFFFAOYSA-N 453.340 5.291 0 40 JKAB Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1 16282573 UUENNBBIPLATRG-UHFFFAOYSA-N 496.411 7.321 0 40 JKAB Cc1ccc(-n2ncc(-c3nnnn3-c3ccc(Cl)cc3)c2-c2cccs2)cc1Cl 16346925 RJVBUYCCBULXHL-UHFFFAOYSA-N 453.358 5.859 0 40 JKAB Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)n1 17013277 WFZMPJVRFOCLNC-UHFFFAOYSA-N 452.356 5.144 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(Cl)cc2)n2nc(-c3cccc(C)c3)nc2N1 17135535 AEIATIASIRQECP-QFIPXVFZSA-N 456.937 5.230 0 40 JKAB O=C(O)CS[C@](c1ccccc1)(c1ccc(-c2ccccc2)cc1)c1cccc2ccccc12 17287968 CCMBSYFPRLLDJQ-WJOKGBTCSA-N 460.598 7.617 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)Cc2cccc(Cl)c2)cc1 20012453 CIVKLULNBQZTQE-VWLOTQADSA-N 483.033 5.033 0 40 JKAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 20151072 IAOOBGIRHLORHO-SOFGYWHQSA-N 465.811 5.978 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 20489724 NRYSAEZIHDSKLG-QFIPXVFZSA-N 456.995 5.111 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Br)cc2)n2c(nc3ccccc32)N1 20512725 OCVAAFWOEBAFDL-JOCHJYFZSA-N 459.347 5.726 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1 20609943 AFSWKVVFALVJSF-UHFFFAOYSA-N 453.354 6.503 0 40 JKAB COc1cccc(N2CCN(c3nc4c(-c5cccc(C)c5)nnn4c4ccc(Cl)cc34)CC2)c1 20859730 BPGMHAQJGWDFRG-UHFFFAOYSA-N 484.991 5.242 0 40 JKAB Cc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(-c2nc3ncccc3o2)c1O 20980145 FWSYFPFSYKWPAQ-GFCCVEGCSA-N 458.301 5.617 0 40 JKAB Cc1sc2nc([C@H](C)Sc3ncnc4scc(-c5ccc(F)cc5)c34)[nH]c(=O)c2c1C 21234320 GBFAQPZANLJFLB-LBPRGKRZSA-N 468.604 6.266 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nnc2-c2cccc(C)c2)cc1 21548934 PWODCOJUAFYXRF-UHFFFAOYSA-N 496.680 6.125 0 40 JKAB Cc1ccc(C2=N/C(=C/c3cc4cc(C)ccc4nc3Sc3ccc(Cl)cc3)C(=O)O2)cc1 21596611 MWKMBYFNLFTNJJ-BUVRLJJBSA-N 470.981 7.001 0 40 JKAB Cc1oc(-c2ccccc2)nc1CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1 21657954 SNXIBHZXCYGPED-GOSISDBHSA-N 473.554 5.577 0 40 JKAB O=C1CCCc2c1n(CCCN1CCN(C(c3ccccc3)c3ccccc3)CC1)c1ccccc21 22035488 ZTLJKVOKAFULTA-UHFFFAOYSA-N 477.652 5.958 0 40 JKAB COc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1Cl 22108816 SFJFDDMVHAHCCV-UHFFFAOYSA-N 496.036 5.175 0 40 JKAB C[C@@H](NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 22535934 CXFDAUNUHHYJAN-MRXNPFEDSA-N 495.403 5.201 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cc(Cl)ccc4Cl)cc3n2)cc1 22709902 QARWIXYOSLIUGK-UHFFFAOYSA-N 473.791 6.976 0 40 JKAB CCOc1ccc(C(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C)cc2)cc1 27525230 UJPRZQKBFCFZQM-UHFFFAOYSA-N 459.571 5.528 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3nc(-c4ccc(OC)c(OC)c4)cs3)c(C)o2)cc1 29121893 VYCOEYVOQJDGMA-UHFFFAOYSA-N 480.542 5.569 0 40 JKAB CC(C)c1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1 31903610 MCEYHMCJLALNKH-URXFXBBRSA-N 487.575 5.259 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccccc1OCc1nc(-c2ccccc2)no1 32578538 UYEZJFLMAAESRM-UHFFFAOYSA-N 468.282 5.470 0 40 JKAB CC[C@@H](CNC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccccc1 32736439 GEUPCTTWVDVREU-UNMCSNQZSA-N 471.630 5.179 0 40 JKAB Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2ccccc2c(=O)n1Cc1ccco1 32984771 OMAOHXCBJKLLTL-UHFFFAOYSA-N 463.946 5.947 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br 33567089 OHMVEGBJIJBSMA-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(OCC)c(OCC)cc1Br 33613216 LWMTXXXQPBSCLS-GOSISDBHSA-N 467.385 5.014 0 40 JKAB COc1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1OC 35588313 QEEWBKBZXIJDPI-UHFFFAOYSA-N 458.539 5.240 0 40 JKAB Clc1c(-c2ccc(Br)cc2)nn(-c2ccccc2)c1-c1ccc(Br)cc1 36611258 WTGXRAHCPLAPNM-UHFFFAOYSA-N 488.610 7.385 0 40 JKAB O=C(Nc1cccc(-c2cn3ccsc3n2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 38734865 FQVUFTJMEPQVQJ-UHFFFAOYSA-N 455.383 6.353 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CCCOc4ccccc4)c4ccccc34)NC2=S)cc1 39556800 CXMMKFCVJKISKX-XHPQRKPJSA-N 497.620 5.771 0 40 JKAB COc1cccc2c(Nc3cccc(OC(F)(F)F)c3)cc(C(=O)N3CCSCC3)nc12 49003064 AIJVTYUOAVQIKA-UHFFFAOYSA-N 463.481 5.075 0 40 JKAB COc1ccc2c(c1)NC1(CCN(CCCC(=O)c3ccc(C(C)(C)C)cc3)CC1)c1cccn1-2 57719409 OEXLCXMKJYJMMP-UHFFFAOYSA-N 471.645 6.163 0 40 JKAB Cc1cc(OC(=O)c2ccc(Cl)cc2)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21 59483889 WCKFMCCGPYUOHE-UHFFFAOYSA-N 468.962 5.552 0 40 JKAB NC(=O)[C@H]1CCCN(Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)C1 62625748 NQNGRZICNMXYTL-FQEVSTJZSA-N 481.518 5.322 0 40 JKAB Cc1ccccc1-c1noc(-c2nn(-c3cccc(Br)c3)c(=O)c3ccccc23)n1 64949947 KIPADJYVBPSDKA-UHFFFAOYSA-N 459.303 5.174 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)cc1 67207536 QAVVWPOWZDDMQR-MRXNPFEDSA-N 465.351 5.153 0 40 JKAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccnc(Sc2ccccn2)c1 71853319 GJWLJXUNLHBLOA-INIZCTEOSA-N 476.505 5.088 0 40 JKAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 89866556 WTLFNQNHLNGBQO-ZCXUNETKSA-N 478.504 5.158 0 40 JKAB CCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1 100074664 XYSCRBTXPNUPLD-QHCPKHFHSA-N 497.378 5.367 0 40 JKAB COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2ON1c1ccccc1 101035559 HEBPGXFSRJKKIQ-BDTNDASRSA-N 469.324 5.053 0 40 JKAB CC(C)(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 101149906 MEHNVWVGHSGVRX-HJOGWXRNSA-N 460.961 5.689 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]2C1 102531776 KXAGMQKLXZESBV-VEXUSMLFSA-N 453.538 5.541 0 40 JKAB CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c1ccccc1)[C@]21C(=O)Nc2ccccc21 106535466 XWVYRVUODLHGCT-ACIRYHQQSA-N 490.603 5.665 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 107751175 PQMYZEFYXJCICU-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(SC)cc5)c(=O)n42)c2ccccc2CC3)c1 142851951 DRQJDRSODUTYMJ-QTTRZTASSA-N 496.657 5.049 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1Cc1ccccc1Cl 214116298 HXYONWXSGDNFCD-VXLYETTFSA-N 464.757 7.143 0 40 JKAB Nc1cccc(CNC(=O)/C(=C/c2ccc(Oc3ccc(Cl)cc3)cc2)NC(=O)c2ccccc2)c1 215671632 CLZLKHXBERPOGZ-IMRQLAEWSA-N 497.982 5.802 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 222851632 PTQIMWHKYGPUQP-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB O=C(NCc1cccc2ccccc12)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 222870783 BJHOSEXGWOOOEL-UHFFFAOYSA-N 450.947 5.224 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2 222939508 WUCLWVFJEYIWGL-GOSISDBHSA-N 475.054 5.275 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(CC)cc1 223305683 VMIZYYVQGGMXOD-SANMLTNESA-N 479.020 5.057 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 223323899 ZCLBVHIHQREFBF-MRXNPFEDSA-N 469.840 5.913 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 223362359 CXNIOGNMODEJEQ-OAQYLSRUSA-N 481.489 5.949 0 40 JKAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223459822 OGKABMDWGDBDGC-HHHXNRCGSA-N 497.010 5.790 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223486414 YJLCQXYYQRPZKK-VWLOTQADSA-N 497.010 5.251 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccncc1 223507842 GAPMNWYVOVTKAC-DHIUTWEWSA-N 490.430 5.203 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 223647511 JTUNNWYHMRTNCD-NBGIEHNGSA-N 497.010 5.413 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 223732555 ZMABWSMELIFZCY-HHHXNRCGSA-N 490.669 5.013 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223830357 YAIKMKJILQPYNW-SXOMAYOGSA-N 468.626 6.065 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 223865815 UDCJVZAGXHQJJL-UHFFFAOYSA-N 485.049 5.285 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C2CCCC2)N1c1ccc(N2CCOCC2)cc1 223928177 DIJXYWJWEWRUJM-IZZNHLLZSA-N 473.646 5.012 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 224011246 YUZKTHKLUULFER-MUUNZHRXSA-N 472.629 5.355 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224080682 FWTKOIXYRNTWNK-LJQANCHMSA-N 489.591 5.051 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224250912 VGQYQPXNSMDKNI-HHHXNRCGSA-N 456.630 5.401 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224317981 OJOMVCUEKFHLFW-AREMUKBSSA-N 469.069 6.262 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224361231 NBLULFBZNUSYMH-FTJBHMTQSA-N 491.035 6.965 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224440529 HBQRSSOUBLRSCU-NRFANRHFSA-N 452.639 5.115 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(OC)c(C)c1 224450269 JUWBLDJWJSZAKF-XMMPIXPASA-N 466.603 5.018 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)ccc1Cl 224474967 QPAWIBYNAGBFPJ-DNQXCXABSA-N 479.436 6.665 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccc(C)c(C)c1 224618736 QZHKQQYUZXDGCF-UHFFFAOYSA-N 463.574 5.271 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)cc2)cc1CSc1ccc(Cl)cc1 224670975 LVAVICKRPPPADD-UHFFFAOYSA-N 456.007 6.012 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 224910098 ITXJXGJKGDDLIE-GOSISDBHSA-N 471.428 6.023 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224945055 XMKRFNNMHFLCKL-CYBMUJFWSA-N 476.231 5.786 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224968769 YZXGDNGOAGACCU-JOCHJYFZSA-N 478.677 5.792 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 225032385 PAHHVMZAOAPMTO-NDEPHWFRSA-N 456.630 6.029 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 225088202 ZJQLXBHXJRZTKO-VWLOTQADSA-N 499.438 5.537 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225127865 HDIXLYVAJJITPS-MUUNZHRXSA-N 472.629 5.101 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2-c2cccnc2)cc1C 225153906 KVSXVPBRFFPIKM-SVBPBHIXSA-N 496.640 5.410 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225311888 VQLMMFMDMBLIFF-KBPBESRZSA-N 473.803 5.660 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)c1 225409078 OJCSFGISGIPXCZ-UHFFFAOYSA-N 450.604 5.159 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 225437317 TZLOVUUOBZHBME-QHCPKHFHSA-N 498.648 6.136 0 40 JKAB Cc1ccccc1[C@@H](C)NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 225463910 ARTSRSJLWROXKZ-OAQYLSRUSA-N 450.604 5.069 0 40 JKAB C[C@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C1 225551049 WAXIWDLCDHFVRV-VXKWHMMOSA-N 469.069 6.537 0 40 JKAB Cc1cccc([C@@H](NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)c2ccccc2)c1 225598162 CRUJMEVMLPWSDQ-MHZLTWQESA-N 464.631 5.064 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 225721856 ALIYUKVGCCMZAJ-XMSQKQJNSA-N 479.448 5.711 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225934458 WSKNFBCTKZATRU-MSOLQXFVSA-N 473.090 5.232 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1 225975916 IIMQXFOCLCBZEE-UHFFFAOYSA-N 498.483 6.102 0 40 JKAB Cc1cc(N(C)C(=O)C(F)(F)F)cc2nc(-c3cccc4c(Br)cccc34)oc12 226269558 LHFIDYREXHGRLW-UHFFFAOYSA-N 463.253 6.244 0 40 JKAB CC(C)(O)[C@@H]1OC[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)C[C@H]1O 254094670 YHJGJKRPDMVIKU-RCWURECYSA-N 474.726 5.489 0 40 JKAB biogenic,in-vitro C[C@@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccccc3Cl)ccc2O1 257288643 PVBFLYHTZKHVIQ-AREMUKBSSA-N 467.924 5.142 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C[C@H]1CCCO1 260922595 QIPDEAPSEUTTGI-HVETUWLQSA-N 472.035 5.631 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1 408573275 NMLJPLDGAZAHKB-NTCAYCPXSA-N 497.601 6.455 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(Cl)cccc3Cl)ccc2Cl)c(C)c1 408581069 UAVIUIUFMJDCNZ-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C)cc2)cc1Cl 408594003 RLHLHLUEKRTNMB-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4cc(Cl)ccc4C)o3)C(=O)O)o2)c1 408634041 RHUUPXVXNMOJPT-MTJSOVHGSA-N 498.944 6.193 0 40 JKAB O=C(O)/C(=C/c1cc(Br)cc(Br)c1O)Sc1nc2ccccc2o1 408634625 SOVIDIPPOJCKFV-MLPAPPSSSA-N 471.126 5.276 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)c1ccccc1 408637198 HGYSNJCPUYABBS-JOCHJYFZSA-N 465.505 5.411 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccc(C)cc5)cc4)c3)C(=O)[C@H]2C1 408676911 DMMRPNYYXHYSGQ-UIOOFZCWSA-N 466.537 5.885 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(C)c3C)nn2-c2ccc(Br)cc2)cc1 408700025 YNLBWJQNENJAIC-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 408704422 NGORBWUVKCBWGP-GKVSMKOHSA-N 450.991 5.605 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1Br 408729496 BPHLUEWQYRRFJA-DDBVPJQNSA-N 472.382 5.502 0 40 JKAB O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1 408748979 DDDFPLVSWYNGBC-CVEARBPZSA-N 495.453 6.725 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)cc2)C1=O)Nc1ccc(F)cc1 408870000 UJOCYKZSMYTAPR-XKZIYDEJSA-N 480.492 5.219 0 40 JKAB O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1ccc(Br)cc1 409008030 UVMUNMFDOQXQBN-UHFFFAOYSA-N 474.380 5.021 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1ccc(OC(=O)c2c(F)cccc2F)cc1 409016029 UDBPEMWUEBSKLE-XDHOZWIPSA-N 484.252 5.291 0 40 JKAB CSc1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 409027206 CDMVLZCDFAAGPD-UHFFFAOYSA-N 454.617 5.366 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409130546 IEOBZYWIRIGMQW-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)C1=O 409133013 LXNPVRDNINPOLI-XDHOZWIPSA-N 462.365 5.019 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(Cc3ccc(F)cc3)c12 409140775 SJOVQMUBGWOMGK-IWIPYMOSSA-N 456.542 6.632 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)c1 409161974 XXQAUDFTXZSIFF-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)c(Br)c3)C2=O)cc1Cl 409176679 UTHNCDWDDBQJBE-FRKPEAEDSA-N 483.746 5.225 0 40 JKAB O=C1N/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)N1Cc1ccccc1 409238378 NIYKKBSDOSVMOO-WPWMEQJKSA-N 457.533 5.936 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc2Cl)cc1 409266043 JICLQNGXDJFHLU-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 409272784 SIHMJQZYIJBVCU-DEOSSOPVSA-N 470.516 5.774 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cc2cccc(OC)c2o1 409345628 JTICOZYWOFUATP-UHFFFAOYSA-N 450.564 5.376 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nnc2-c2ccccc2)cc1 409350998 VHLKRXFYSNIXAB-UHFFFAOYSA-N 464.388 5.980 0 40 JKAB CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cc2cc(Cl)ccc2o1 409360681 BVGQDFYKGFCEFA-UHFFFAOYSA-N 476.783 6.102 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1OCC 409366944 XWYDSNQLNXMQAZ-RGVLZGJSSA-N 474.966 5.121 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1ccc(C)cc1C 409369663 DQCLORYTLJEAEW-XMMPIXPASA-N 477.586 5.089 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1C)c1ccc(C)c(C)c1 409387271 ACNWRAMHNOBUTQ-UHFFFAOYSA-N 487.021 5.416 0 40 JKAB COc1ccc(OCc2ccccc2)c(-c2ccc(C(=O)O)c(Cc3ccc(Cl)cc3)n2)c1 585264934 BXUWLCRCXNEFCD-UHFFFAOYSA-N 459.929 6.279 0 40 JKAB Cc1cnn(CCCOc2cccc(CN3CCC[C@](O)(COc4cc(C)c(Cl)c(C)c4)C3)c2)c1 585271042 FWQHVUJVHSPDGO-MUUNZHRXSA-N 498.067 5.337 0 40 JKAB Cc1cc(OC[C@]2(O)CCCN(Cc3ccc(OCCN4CCCCC4)cc3)C2)cc(C)c1Cl 585271705 JFTLRKDQDQOLEU-NDEPHWFRSA-N 487.084 5.227 0 40 JKAB CCCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(C)cc2)cc1C 606422441 JCOMUYRXPBWZJY-UHFFFAOYSA-N 453.586 6.265 0 40 JKAB O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCC[C@H](c2cc3ccccc3[nH]2)C1 618118108 RYTFMARRLKJMLT-IBGZPJMESA-N 477.561 5.128 0 40 JKAB O=C1NCCCOc2ccccc2CCCCCC12CCN(Cc1ccc(Cl)cc1)CC2 643566484 SRDRGBNNMHUCQZ-UHFFFAOYSA-N 455.042 5.624 0 40 JKAB CN1CCCCCOc2ccc(C(=O)NCCc3ccc(F)cc3)cc2Cc2cccc(c2)C1 643580574 WTAAQFHBQXVOPU-UHFFFAOYSA-N 460.593 5.384 0 40 JKAB Cn1ccnc1CN1CCCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1 643588991 ODKIHQCJROVANK-UHFFFAOYSA-N 468.985 5.259 0 40 JKAB CC[C@H]1CN(O)[C@H]2C[C@H]1C[C@@H]1c3cc(OC)c(OC)cc3CCN1CCc1cc(OC)c(OC)cc12 1772591202 LGWDUISBZIBHDP-MWJRIHONSA-N 496.648 5.045 0 40 JKAB Cc1nccn1[C@H]1C[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2C[C@@H]1Oc1ccccc1F 2332242532 KXULIBISUKUETR-RDMBEQIISA-N 473.514 5.880 0 40 JKAB COc1ccc([C@@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 729674 HVQLGOJIRJEMHG-PKTZIBPZSA-N 458.341 5.855 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1cccc(Cl)c1Cl 862950 LEOMEMMQYBFTLQ-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)cc1OC 865682 CKESSMPCOLWXPG-WMLDXEAASA-N 480.874 5.466 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 868962 LYDJOFMBMDVSAP-UHFFFAOYSA-N 460.914 5.449 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 891455 CTWMFZSTIHTKRA-UHFFFAOYSA-N 491.638 5.322 0 40 JKAB C[C@@H]1CCCc2sc3c(c21)c(=O)n(-c1ccccc1)c1nnc(SCC(=O)c2ccccc2)n31 985800 ROORPVGCNUULNF-MRXNPFEDSA-N 486.622 5.510 0 40 JKAB CC[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1cccc2ccccc12 1000361 CVEGGHLMQLWISS-QHCPKHFHSA-N 451.526 5.239 0 40 JKAB COc1ccc(-c2csc(N(Cc3ccccc3)C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1 1224459 AQJXTVZECGMJML-UHFFFAOYSA-N 490.581 5.692 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccccc3OC)cc2c1 1327697 MBRSXVRDEZQRFW-UHFFFAOYSA-N 471.557 5.212 0 40 JKAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2cc1C 1371208 VVMBPRIWNDJUCR-UHFFFAOYSA-N 489.959 5.761 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccccc4Br)c3)nc2c1 1863972 UBCULQIUASAXAK-AWEZNQCLSA-N 483.793 7.677 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3c(C)cc(Br)cc23)cc1 2079547 PDKMNWKRDAVXLK-UHFFFAOYSA-N 489.369 6.402 0 40 JKAB COc1ccc(-c2coc3cc(OCC(=O)c4c(C)n(C)c5ccc(OC)cc45)ccc3c2=O)cc1 2111340 VOIXPIADWSJYEH-UHFFFAOYSA-N 483.520 5.539 0 40 JKAB biogenic CCOc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(C)c(C)c2)cc1 2143310 YDFNWYHXGAHRLY-UHFFFAOYSA-N 493.654 5.810 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1 2207682 PMECRQGELOGGOX-INIZCTEOSA-N 469.007 5.374 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccc(Cl)cc2)cc1 2236979 LOOHLCSLOXJBJJ-UHFFFAOYSA-N 493.032 6.156 0 40 JKAB Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1CN1C(=O)c2ccccc2C1=O 2342401 NHYDRZVSETWOOJ-UHFFFAOYSA-N 470.532 6.145 0 40 JKAB CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4ccc(Cl)cc4Cl)cc2)N3)C1 2343112 QGNBTDUYXMNLRA-FQEVSTJZSA-N 488.396 5.116 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccc(Cl)cc5c(=O)c4[C@H]3c3ccc(C)cc3)sc2c1 2431031 USAMAAQVSPMIEB-JOCHJYFZSA-N 488.952 6.123 0 40 JKAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 2561628 TYEQUSHNTUPWKM-UHFFFAOYSA-N 459.855 6.000 0 40 JKAB O=C(c1ccc(OCCOc2ccc(C(=O)c3ccccc3F)cc2)cc1)c1ccccc1F 2572616 UXOMTJPXTMKOEH-UHFFFAOYSA-N 458.460 5.885 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc2cc(C)c3ccccc3n12)c1ccccc1 2648960 SYAZSWYFRPNZGC-RUZDIDTESA-N 468.582 5.980 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)O[C@@H](c1ccccc1)c1ccc(Cl)cc1 2659837 FJTRDVBUNIASBG-PKTZIBPZSA-N 453.991 5.524 0 40 JKAB Cc1cccn2c(=O)c3cc(C(=O)NCCC(c4ccccc4)c4ccccc4)sc3nc12 2722939 HKSXOKJBRJFHEJ-UHFFFAOYSA-N 453.567 5.170 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CCC(=O)OCc3ccc(Br)cc3)n2)cc1 2751252 GMDWMLLWWFXRGF-UHFFFAOYSA-N 459.365 5.343 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(Cl)c4)c3N2)cc1 3012661 NGTHQJVSYZFGKT-ZWKOTPCHSA-N 469.294 6.411 0 40 JKAB C[C@H]1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1ccc(Cl)cc1 3132976 GBYADQUABQFRKQ-AWEZNQCLSA-N 459.760 6.229 0 40 JKAB O=C(N[C@H](COC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)c1ccccc1)c1ccccc1 3139608 QOLLJIZFJSIJDJ-KAYWLYCHSA-N 479.532 5.240 0 40 JKAB CCC(CC)Nc1sc(C(=O)c2ccc(Cl)cc2)c(N)c1-c1nc2ccccc2s1 3239641 FSSWDNCMHRXHSJ-UHFFFAOYSA-N 456.036 7.092 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 3241891 BJKVRRXRCNFILF-UHFFFAOYSA-N 490.195 6.353 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3-c2ccccc2)c(C)c1 3325620 LTRXEPOXYBXHHC-UHFFFAOYSA-N 496.592 5.870 0 40 JKAB Fc1ccc(-c2nnc(SCc3cnc(-c4ccccc4)s3)n2C[C@@H]2CCCO2)cc1 3363604 FYMTUIZKCVCCFX-IBGZPJMESA-N 452.580 5.679 0 40 JKAB CC[C@H](c1nnc(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)n1-c1ccccc1)N(C)C 3391880 RELVZDLMBCKUDZ-MRXNPFEDSA-N 479.437 5.021 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)cc1Cl 3767917 BDGBHHHVXADUPZ-UHFFFAOYSA-N 482.150 7.369 0 40 JKAB C[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2[C@@H]1C 3947455 WCGUUGGRBIKTOS-RCGGATOFSA-N 456.711 7.090 0 40 JKAB biogenic,in-man O=C(COc1ccc(Br)cc1Br)Nc1nnc(C2CCCCC2)s1 4291146 XWJYFQXJXMVEQB-UHFFFAOYSA-N 475.206 5.128 0 40 JKAB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 6135608 WHPAUBJIYWNMNP-UHFFFAOYSA-N 463.529 5.277 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc4c(c3c2)CCCC4)c1 8439015 RPVDNRPBFYPPNS-UHFFFAOYSA-N 459.567 5.964 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(=O)c2cc(C)c(C)cc2o1 8612191 ULPRCPZHPRSUTD-UHFFFAOYSA-N 461.539 5.876 0 40 JKAB COc1ccc(-c2nc(CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)cs2)cc1OC 8640025 BZESYFNZRPSMGB-UHFFFAOYSA-N 471.629 5.296 0 40 JKAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 8729152 ZQKHCWUIALBTNM-UHFFFAOYSA-N 487.025 5.598 0 40 JKAB O=C(c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1 8781730 OVLKSIWSRZTVPO-MSOLQXFVSA-N 452.259 7.186 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(C(C)C)cc2)cc1OC 8817181 YSPYAZQWMAHCGT-NEKDWFFYSA-N 458.558 6.078 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3cc(Cl)cc(Cl)c3OC)n2)cc1OC 8832989 UGBWZMAFUAFEFZ-UHFFFAOYSA-N 498.413 5.270 0 40 JKAB O=C(Nc1cccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1)c1ccccc1Cl 8833129 JDBXGUYZUZEEJG-UHFFFAOYSA-N 494.403 6.526 0 40 JKAB Clc1ccc(-c2onc3ccc([C@H]4Oc5ccccc5[C@@H]5CC(c6ccccc6)=NN54)cc23)cc1 8834436 MUGMGSYOVFUEHK-LITSAYRRSA-N 477.951 7.391 0 40 JKAB Cc1nc(NC(=O)Nc2ccc(Cl)cc2)sc1C(=O)NCCc1c[nH]c2ccccc12 8847948 KYZLYVIDFMDFLJ-UHFFFAOYSA-N 453.955 5.203 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3c(C)cccc3C)CC2=O)cc1 8871509 ZMIWVMMCQZZANW-HSZRJFAPSA-N 453.586 5.815 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 8902713 QOUDPEAPAOFOTM-UHFFFAOYSA-N 486.347 5.473 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(Br)c4)o2)N3)C1 8920353 XBJAVRDZJHJLAX-OYHNWAKOSA-N 499.474 7.741 0 40 JKAB CCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 9049224 MZKHVUMRKFWMFU-UHFFFAOYSA-N 495.029 5.967 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1Cl)c1nc2ccccc2n1Cc1ccccc1 9057722 RLTSJNIEXLUUJI-QFIPXVFZSA-N 450.007 5.962 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1Cl 9064507 AEXUNHYDTHHDIG-UHFFFAOYSA-N 463.946 5.774 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1 9064965 KFXZRTVKMSEXLU-NTEUORMPSA-N 459.596 5.807 0 40 JKAB CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@]12C 9071310 IQWDZXKZGAIZNS-SCJYWPNLSA-N 483.737 6.578 0 40 JKAB COc1ccc(-c2c[nH]nc2-c2ccc(OCc3c(F)cccc3Cl)cc2O)cc1OC 9282197 JNNQLJBYTOKGFS-UHFFFAOYSA-N 454.885 5.838 0 40 JKAB CC(C)Sc1nc(SCC(=O)Nc2nccs2)c2c3c(sc2n1)COC(C)(C)C3 9304752 ZRFGTTFNRWHZPT-UHFFFAOYSA-N 466.679 5.230 0 40 JKAB CCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccc(C)cc2)cc1OCC 9304787 GAZNKYDPDISIDV-SANMLTNESA-N 487.625 5.361 0 40 JKAB Cc1cc(C)n(-c2nc(SCCCc3ccccc3)c3c4c(sc3n2)COC(C)(C)C4)n1 9344381 ITOLXKUVMBHEJB-UHFFFAOYSA-N 464.660 6.070 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 9345059 YDXWRJNGOYBDIH-UIOOFZCWSA-N 482.609 6.185 0 40 JKAB CCS(=O)(=O)c1ccc(O)c(NC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 9376383 WAUAEHNHOZMVER-UHFFFAOYSA-N 476.554 5.079 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2ccccc2OC)cc1 9378743 WSKJKJZSKUBMPF-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB COc1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc(Cl)c(Cl)c2)cc1OC 9429767 SONRVSHJJJMNMX-UHFFFAOYSA-N 486.376 6.505 0 40 JKAB Cc1ccc2c(CC(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)coc2c1C 9430913 FGRYGICXJSFMSH-UHFFFAOYSA-N 472.610 6.101 0 40 JKAB CCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9435993 QDUXDUWCDIMQPM-UHFFFAOYSA-N 477.001 5.417 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 9436019 KTWKZANXUFBZOF-KRWDZBQOSA-N 491.028 5.663 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)[C@@H]1COC(C)(C)O1 9494605 RFBPCRPOQNGDCR-XVBKLMGKSA-N 488.646 6.604 0 40 JKAB CCOc1cc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)ccc1OCC(=O)N1CCCCC1 9592083 BWYIQSWXTODVRK-OAQYLSRUSA-N 493.629 5.064 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)cc1 9669907 WXIBDIDFCYORNN-UHFFFAOYSA-N 460.559 5.549 0 40 JKAB C[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)o1)C(=O)Nc1ccccc1-c1ccccc1 9780160 NQOFWQIEEQNTAJ-ZHRRBRCNSA-N 459.527 5.368 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2C)cc1 10314300 XYXPEMDYRWWYEG-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB CC(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 10357053 ZALRMTBVYYNZLY-UHFFFAOYSA-N 472.610 6.335 0 40 JKAB CCc1nnc([C@H]2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)s1 11614287 DYWVYJROYYAUFW-PZJWPPBQSA-N 464.974 6.096 0 40 JKAB O=S(=O)(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1Cl 11667374 XGDMPKFOIIGDPA-NRFANRHFSA-N 475.795 5.643 0 40 JKAB Cc1[nH]c2ccc(F)cc2c1CCNC(=O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 12388876 AJBJLGYHGJCVJP-UHFFFAOYSA-N 463.597 5.124 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3cccc(Cl)c3)no2)n1Cc1ccco1 12415728 ZFVBUFVBABEESF-UHFFFAOYSA-N 450.907 5.034 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(CCc2ccc(Cl)cc2)C(=O)C(F)(F)F)s1 12492306 MAWOVQWFSDMCKS-HXUWFJFHSA-N 486.987 5.834 0 40 JKAB C[C@@H]1C[C@H](NC(=O)NCCCCCCNC(=O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)CC(C)(C)C1 12630114 RSXICVZWVHYNBS-YSFYHYPLSA-N 450.712 5.575 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)CSc1cccc[n+]1[O-] 12635222 MTDVCYFAVYKNTO-UHFFFAOYSA-N 483.398 5.263 0 40 JKAB CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@]12C 12660506 SKYIWOGZYIRINV-RYDHSDCGSA-N 483.737 6.578 0 40 JKAB biogenic O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)cc1Cl 12905474 ANQZGQYUDKCWIV-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN[C@H](C)c2cccc3ccccc23)cc1 12915598 CEEUZCRAUSKIQT-LJQANCHMSA-N 453.542 5.390 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)cc1 13147612 MXWADDCPXRZNBN-IYYMRFBLSA-N 481.596 6.722 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 13497676 AVYGOFOTDMNGFG-DEOSSOPVSA-N 468.644 5.584 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cc(C)ccc2C)c1 13497995 TVBUOIPTKGCLLN-HHHXNRCGSA-N 476.642 5.749 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13498181 OBLQOUNGBJGTPM-RUZDIDTESA-N 466.578 5.272 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499278 IMOOOUWRVFBUKV-VWLOTQADSA-N 490.627 5.651 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499287 BVBFNXGIJBZLMM-RUZDIDTESA-N 462.642 5.614 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500229 YOMCWFIYMYKSLY-RUZDIDTESA-N 490.627 5.425 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13500904 JPMKZZHDWRKDNA-RUZDIDTESA-N 482.588 5.008 0 40 JKAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13501092 VRKSPUYSCDTPLK-XMMPIXPASA-N 474.609 5.059 0 40 JKAB Cc1nc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)C[C@H](C)CC5)sc1C 13502547 FOYLULYSLFGBTH-LLVKDONJSA-N 486.692 5.391 0 40 JKAB COCCN(C(=O)CCc1ccccc1OC)c1nnc(-c2ccc(C(C)(C)C)cc2)s1 13510050 IQZJQQDUMVIVKU-UHFFFAOYSA-N 453.608 5.123 0 40 JKAB O=C(O)Cc1sc(-c2ccc(Br)cc2)nc1-c1ccc(Cc2ccccc2)cc1 13898311 LJFYCHWXPCCHOT-UHFFFAOYSA-N 464.384 6.458 0 40 JKAB O=C(Nc1ccc(I)cc1F)c1cc(Br)ccc1Cl 14272892 VFFYYPFNTOKEDU-UHFFFAOYSA-N 454.464 5.099 0 40 JKAB O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cccc2c(Cl)cccc12 14274627 YSNDIVVBYPBVBI-UHFFFAOYSA-N 490.009 6.602 0 40 JKAB COc1cccc(/C=C/C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)c1 16035662 LUNPCDSWWVRHIL-ZRDIBKRKSA-N 456.951 5.110 0 40 JKAB S=C(NCc1ccc(CNC(=S)Nc2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1 16401532 JQLZZKHJSGXFRU-UHFFFAOYSA-N 475.470 5.967 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(SC)cc1 19820553 BLRRWCHSSGOLMG-LOSJGSFVSA-N 485.609 5.116 0 40 JKAB Cc1cccc(N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)c1 20106295 NNBXPOXEEZVKLX-GDLZYMKVSA-N 484.621 5.405 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(Cl)cc3Cl)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449547 QTQWMESLJCOZLF-CYBMUJFWSA-N 479.360 5.525 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)c2ccccc2)cc1 20453486 NBDSKTCWBSXNRU-YTMVLYRLSA-N 482.605 5.882 0 40 JKAB Cc1ccc(Nc2nc(C)c(NC(=O)c3ccc(C(C)(C)C)cc3)c(Nc3ccc(C)cc3)n2)cc1 21153002 VEUVEHGVDGKLOE-UHFFFAOYSA-N 479.628 7.439 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(I)cc4)c3)oc2cc1C 21578521 CTRDUGLEUIXUKM-UHFFFAOYSA-N 482.321 6.277 0 40 JKAB CCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OC)cc4OC)ccc3o2)cc1 21595844 BUBIPYAPFXTXED-UHFFFAOYSA-N 461.543 5.201 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 22520590 LMOAVKIUBNNOKU-HXUWFJFHSA-N 453.029 5.024 0 40 JKAB CC(C(=O)Nc1ccc(Cl)cc1-c1nc2ccccc2s1)(c1ccccc1)c1ccccc1 22705193 YCPIHEWMRZLRBI-UHFFFAOYSA-N 469.009 7.561 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4nc5cc(C(C)C)ccc5o4)cc3)o2)cc1Cl 22757338 FWUFSPJRHWRENL-NTCAYCPXSA-N 496.994 8.492 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)nc3ccccc32)cc1 25393661 ZWKHZWYWAQYOTF-JOCHJYFZSA-N 459.615 5.906 0 40 JKAB CC(=O)c1ccc(SCC(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c(F)c1 25693362 MMGNWUWCXZQSLA-UHFFFAOYSA-N 459.546 5.290 0 40 JKAB COc1ccc(N[C@H](c2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)c(OC)c1 26770824 BKAJQFFOWNHUOP-AREMUKBSSA-N 472.610 6.836 0 40 JKAB O=C(c1ccccc1Cl)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 27018917 CDRZMBORKLNWIA-UHFFFAOYSA-N 474.287 6.048 0 40 JKAB Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1Cl 28208742 NVUHUWVMSCRWMX-UHFFFAOYSA-N 469.006 5.361 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1 32124877 OAOBYRGDBWANAK-UHFFFAOYSA-N 481.346 5.114 0 40 JKAB COc1cc2sc(NC(=O)/C=C/c3cc(Br)ccc3OC)nc2cc1Cl 32127745 YXSAWBHYJZXMJR-ZZXKWVIFSA-N 453.745 5.381 0 40 JKAB COc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cc1 32966614 IIMZYFNFRWIYJL-UHFFFAOYSA-N 492.626 5.179 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1)c1cccc(Cl)c1 35269529 LRFKVYMTXPGTEI-UHFFFAOYSA-N 495.760 6.867 0 40 JKAB COc1ccccc1/C=C1/CCC[C@H]2C1=NN(C(=O)c1cccc(Cl)c1)[C@@H]2c1ccccc1OC 35419138 VDVDHSGUWFAYPT-CPYSWSQESA-N 486.999 6.794 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 35570622 KAVKWHJDPYCYQA-VNNAKPRGSA-N 479.705 7.575 0 40 JKAB Cc1ccc(-c2onc(C)c2C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc1 35672323 MECRLLLSQPQEMB-UHFFFAOYSA-N 454.457 6.327 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)c1ccc2c(c1)OCO2 59193268 WPHVXPTYTQJWFC-UHFFFAOYSA-N 484.383 5.297 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cnc3ccccc3n2)c(C(F)(F)F)c1)c1ccc(F)cc1 59254122 QVQNRMMGLYDHKG-UHFFFAOYSA-N 454.383 5.292 0 40 JKAB CCCC(C(=O)N[C@H](c1ccccc1)c1ccc(Br)cc1)(c1ccccc1)c1ccccc1 67192366 LUIXABVSUCTQHV-MUUNZHRXSA-N 498.464 7.441 0 40 JKAB Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)c3ccc(Cl)cc3)c2)o1 67206621 BEDAOPJIANZLSV-UHFFFAOYSA-N 465.962 5.332 0 40 JKAB CC(C)(C)OC(=O)NCCCC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 70051628 MYQXEVZHWDILHG-HHHXNRCGSA-N 482.577 5.063 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2c(C)cccc2Cl)cc1 71328072 PSTAIHLSCFOXIY-UHFFFAOYSA-N 458.027 6.137 0 40 JKAB Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)c(C)c3s2)n1 72228875 MJDUMBKOKOQYFH-OAHLLOKOSA-N 489.428 6.428 0 40 JKAB O=c1[nH]c(SCc2nc(-c3ccccc3Br)no2)nc2c(-c3ccccc3)c[nH]c12 72332561 CVJOFRWIVLUSQR-UHFFFAOYSA-N 480.347 5.023 0 40 JKAB CC(C)(C)c1cc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc(C(C)(C)C)c1O 95471936 IAJBKTLEDNNRBQ-UHFFFAOYSA-N 489.037 6.578 0 40 JKAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2 101031457 PECAFILTICSZFF-OMJMRFRJSA-N 475.383 5.026 0 40 JKAB Fc1ccc(Br)cc1[C@@H]1C=C(c2cccc(Br)c2)Nc2nc3ccccc3n21 101100301 VKQVJBDMOAMGPX-NRFANRHFSA-N 499.181 6.756 0 40 JKAB Cn1c(SCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)nc2scc(-c3ccc(F)cc3)c2c1=O 102453877 YGIFTNCZSUXOIW-NSYGIPOTSA-N 485.650 5.320 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc3ccccc3nc2Cl)C(=O)N1c1ccc(Cl)cc1 102730412 MQPPHYGHLMXTPS-RJGXRXQPSA-N 490.346 5.593 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)c1 103060761 PPPMMRLXRFQCQC-MTQWCTHYSA-N 466.676 6.351 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103683662 MVESEIINECNYSB-DMAMZFHHSA-N 494.416 5.600 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 123273235 UTCNDDQZGMAJOY-ADODMUGZSA-N 456.711 7.240 0 40 JKAB CCCC[Sn](CCCC)(CCCC)OC(=O)[C@H](OC)c1ccccc1 195998865 UJNPNWZXIJKMGJ-XWCOYVICSA-M 455.227 6.263 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222585887 BZTFDKWODDKGBS-HHHXNRCGSA-N 460.593 5.089 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 222654805 GRAOVDHVOZUTLQ-AREMUKBSSA-N 497.466 5.948 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 222711042 PBXAXQYNGUAORQ-SANMLTNESA-N 497.466 5.948 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C)cc2Br)o1 222984872 PLIMKJRPSCCSSU-FGZHOGPDSA-N 470.436 6.185 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 223010661 SAMNQHXSVZZLKY-LJAQVGFWSA-N 486.656 5.349 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 223221430 IDONMRBPYDPVEN-SANMLTNESA-N 478.633 5.144 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1C(C)C 223315628 CYSNLAQJQRRONC-QGZVFWFLSA-N 479.042 5.056 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1Cc1ccccc1 223533421 PVCSUOYLZNTSIC-UIOOFZCWSA-N 453.615 5.116 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223775111 FZJBFYXVUNJPCX-BJKOFHAPSA-N 461.974 6.181 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 223847879 RJMJVTWNCOXICW-PKTZIBPZSA-N 469.595 5.365 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 224269558 YJLHXQKDASBQSN-VWLOTQADSA-N 471.041 5.674 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 224765197 XALLTHIBAFBVMR-NDEPHWFRSA-N 486.681 5.868 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)c(OC)c1 224818731 WYUTWKQHKLHIBI-RPBOFIJWSA-N 475.545 5.675 0 40 JKAB Cc1ccc(CN(C(=O)CCSCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224839834 DVEHTHCGGUGXDV-NDEPHWFRSA-N 488.697 5.783 0 40 JKAB COc1ccc(-c2cnc(CCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1 224853352 RZCFSXNVDPQCIU-UHFFFAOYSA-N 481.596 5.217 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224857812 GZQQJDLRUBTTGT-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224876594 YHUDZWYVEOOUGN-BJKOFHAPSA-N 460.990 5.717 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 224877013 TXOSVKGDFFNBPU-OAQYLSRUSA-N 469.840 5.769 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2cc(Cl)ccc2C)cc1 224903292 SRTUCIYRQZAHKX-UHFFFAOYSA-N 498.048 5.391 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 224913689 HHZNSXAUBQDCGO-INIZCTEOSA-N 453.435 5.170 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)o1 224917500 XCIRMUONRNXVTO-LOSJGSFVSA-N 487.556 5.753 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 224945250 CKSIHOYCVOYKQJ-CYBMUJFWSA-N 476.231 5.786 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224961228 ZASOJCGQOJTDMT-AREMUKBSSA-N 450.667 5.539 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 225127525 BGPPGIXNLGTVQQ-XMMPIXPASA-N 457.014 5.284 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)c(Cl)c1 225175244 OMIHTWHDJIIBKZ-INIZCTEOSA-N 465.396 5.541 0 40 JKAB CCCCc1ccc(NC(=S)NC2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1 225227986 SWCCWQHNUFMXAB-UHFFFAOYSA-N 471.667 5.006 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1F 225247530 KOSMWNZCLKMDKR-MHZLTWQESA-N 488.603 5.294 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225249764 QPFJALMYTKICEK-GDLZYMKVSA-N 468.641 5.627 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)cc2)n1 225287535 OCDZEVDUSNWSIA-NRFANRHFSA-N 452.558 5.292 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225353468 QHSCAJOSIKVFBD-QFIPXVFZSA-N 499.866 6.139 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 225524161 SRUZDZUDKZATBI-HHHXNRCGSA-N 474.670 5.231 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)cc1OCC 225570407 CAFIBQLZFWWQPJ-LJQANCHMSA-N 475.029 5.012 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)s2)c1 225623667 JHJKAWHEZACFMJ-PKTZIBPZSA-N 450.633 5.070 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)c1 225626052 VRSCBROSTQNMLG-SXOMAYOGSA-N 487.673 5.453 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1Cl 225639453 YERJSNRHTGRVAC-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccccc1 225711799 BJJGPTVPWWGMLA-SFHVURJKSA-N 477.468 5.121 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 225725973 FCJHLAWRNJWIKD-MBSDFSHPSA-N 495.516 6.506 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225742237 BQUQZYNYJNFXFL-HOYKHHGWSA-N 493.475 6.218 0 40 JKAB CC(C)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225786665 QAQREWHBTVIENT-UHFFFAOYSA-N 473.019 5.689 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)c1 225874052 WQYBLRHBKVFLEI-UHFFFAOYSA-N 499.032 5.373 0 40 JKAB COc1cc(/C=C/c2nnc(N)o2)cc(I)c1OCc1cccc2ccccc12 226337910 UDFVVCRKMZCOSL-MDZDMXLPSA-N 499.308 5.168 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)nnc2-c2ccccc2Cl)cc1 245228324 QFADGKLLKILVID-PMAPCBKXSA-N 499.080 6.019 0 40 JKAB COc1cc(C)cc(CCCC(=O)NC[C@H]2CC[C@H](c3ncc(Cl)cc3-c3ccncc3)CC2)c1 253530809 JNPVWHDOQTVNPX-SAIGFBBZSA-N 492.063 6.527 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(=O)N[C@H](C)c2ccccc2)cc1 256055290 AWQRSZCKJWFRMX-QGZVFWFLSA-N 498.651 5.514 0 40 JKAB COc1ccccc1-c1ccccc1CN1C[C@@H](c2ccccc2OC)[C@@]2(CCCCC(=O)N2)C1 257236201 HBENDHUTQASJCH-FREGXXQWSA-N 470.613 5.399 0 40 JKAB Cc1cc(C(C)C)cc(OCC(=O)O)c1-c1cc(-c2cccc(F)c2)n(CCc2ccccc2)n1 257304126 SKEMDSRUJOVZOE-UHFFFAOYSA-N 472.560 6.494 0 40 JKAB Cc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)C2(Cc3ccccc3)CCOCC2)C1 257323828 WLZIGMNVZUDZCX-XMMPIXPASA-N 471.601 5.323 0 40 JKAB COc1cc(C(=O)Nc2ccccc2)cc(I)c1OCc1ccc(C)cc1 408551326 CCPHBJCOCSDOML-UHFFFAOYSA-N 473.310 5.440 0 40 JKAB CCCOc1cc(Br)c([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OCC 408557513 OIJMSEZWXYBAOI-FQEVSTJZSA-N 470.816 6.069 0 40 JKAB CCCCOc1ccc(Br)cc1C(=O)Nc1cccc(I)c1 408567037 KJYZDCJYGRYTMI-UHFFFAOYSA-N 474.136 5.485 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCc1ccc(Cl)cc1 408609140 LUPHQSUWAOURFJ-UHFFFAOYSA-N 490.781 6.391 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)C(=O)O)n[nH]1 408631176 FRYPUBXBEJYNBL-MOSHPQCFSA-N 473.982 5.606 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C2)cc1C 408637467 KUHJGBPLVXOLQI-QHCPKHFHSA-N 499.607 6.172 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1Cl 408661587 QXVBRELOVIJDGJ-SKGAXEKPSA-N 468.767 5.746 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1cccc2ccccc12 408675104 GKQMQMXYAURMRR-UHFFFAOYSA-N 464.518 5.106 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 408705277 BBJWUFHFMHOWBC-UHFFFAOYSA-N 466.603 5.067 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 408777749 HRVYKUOJQNVNOP-UHFFFAOYSA-N 492.600 6.488 0 40 JKAB CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)N(C)C1=S 409033426 FHQYOUPLGOTWHF-YVLHZVERSA-N 495.826 5.110 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)C(=O)N1CCOc1ccccc1 409053827 QNHJXLZRUGJBDB-MOSHPQCFSA-N 493.890 6.734 0 40 JKAB CCCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3Cl)cc2Br)NC1=S 409093210 ZHMVJSMKUGRBLF-MFOYZWKCSA-N 495.826 5.158 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2ccccc2)cc1 409094968 GVGBTVHTOTYPQH-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)oc(-c2ccccc2)c1-c1ccccc1 409110170 SWWIIYARXUPPPN-UHFFFAOYSA-N 475.928 6.461 0 40 JKAB CCCc1sc2nc(SCc3ccc(Cl)cc3Cl)n(-c3ccc(F)cc3)c(=O)c2c1C 409114927 FAAGXBQXWZSUFY-UHFFFAOYSA-N 493.456 7.446 0 40 JKAB COc1ccc(OCCn2cc(/C=C3\SC(=O)N(CC(C)C)C3=O)c3ccccc32)cc1 409147358 WCBLXLPUDNDWSO-UCQKPKSFSA-N 450.560 5.421 0 40 JKAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(Cl)cc4Cl)n3C)oc12 409354538 HGASGNKUWQDGMP-UHFFFAOYSA-N 463.346 5.275 0 40 JKAB Cc1nc2ccc(CCC(=O)N3CCCCCCCN(C(=O)CC(C)C)c4ccccc4C3)cc2[nH]1 643553308 KTXMHJIRMMZKMY-UHFFFAOYSA-N 488.676 6.176 0 40 JKAB CC(C)c1nccn1CC(=O)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643569294 RWPWOPWVQDFWQR-UHFFFAOYSA-N 472.677 6.396 0 40 JKAB COC(=O)c1ccc(-c2cc(-c3ccc(C(=O)OC)cc3)c(O)c(-c3ccc(C(=O)OC)cc3)c2)cc1 1875251944 UXYYAXKYDFEAEF-UHFFFAOYSA-N 496.515 5.753 0 40 JKAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C 664227 ZNNSMWKVXVKBLR-UHFFFAOYSA-N 473.440 5.389 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1CCc1ccccc1)Nc1cccc2ccccc12 890256 MTJFLWOWMQWTJL-UHFFFAOYSA-N 465.582 5.467 0 40 JKAB COc1ccc2cc(CN(Cc3cccs3)C(=S)Nc3ccc(C)cc3C)c(=O)[nH]c2c1 1224682 VHBKUWZHRKIDNC-UHFFFAOYSA-N 463.628 5.614 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)Nc3ccccc3Cl)cc2c1 1327667 LDYZEBBPMGTQMV-UHFFFAOYSA-N 461.949 5.815 0 40 JKAB O=C(Nc1ccccc1Cl)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335924 RQXLNTMINATMBY-UHFFFAOYSA-N 489.959 5.230 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375238 WARLSYMXZYXNBC-QHCPKHFHSA-N 478.666 5.492 0 40 JKAB CCCCOP(=O)(OCCCC)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1737568 NCHKIRWAXHKWSQ-UHFFFAOYSA-N 458.533 8.074 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)COc1ccccc1OCC 1944107 YLLIAQFCNVDJES-UHFFFAOYSA-N 453.560 5.625 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CCCCCCCCCC2 2092516 GZVYDLULIRKVOG-UHFFFAOYSA-N 481.614 6.503 0 40 JKAB biogenic,in-vitro COc1cccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c1OCc1cccc(Cl)c1 2137825 AXFCNTJJOFELII-QRVIBDJDSA-N 476.985 5.315 0 40 JKAB Cc1cc(Oc2ccc(C(F)(F)F)cc2NC(=O)C(Cl)=C(Cl)Cl)cc(C)c1Cl 2142860 RSXBZTDZUONPSE-UHFFFAOYSA-N 473.105 7.592 0 40 JKAB O=C(Nc1ccc(Oc2cc(C(F)(F)F)ccc2Cl)cc1F)C(Cl)=C(Cl)Cl 2152096 FTXNEZBCDVNPLT-UHFFFAOYSA-N 463.041 7.114 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2cccc(Cl)c2)cc1 2216383 JUBYALGBZDNCST-UHFFFAOYSA-N 492.988 5.398 0 40 JKAB Cc1ccc(COc2ccc(-c3nc(N)ncc3Oc3ccccc3Br)c(O)c2)cc1 2229040 SYDWTCAKCBWUMR-UHFFFAOYSA-N 478.346 5.874 0 40 JKAB biogenic CSc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(Cl)cc4)n12)CCCC3 2238442 JXHPCBAPNYUJRO-UHFFFAOYSA-N 476.052 5.324 0 40 JKAB CSc1nc(SCC(=O)c2ccc(Br)cc2)c2c3c(sc2n1)CCCC3 2240220 XKAVFUXZOKHAQJ-UHFFFAOYSA-N 465.463 6.030 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 2252131 LOSNHXMIMZSFIP-UHFFFAOYSA-N 474.442 6.214 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccc(F)cc5)cn24)CCCC3)cc1 2360318 UMIRPLXWPUWCHI-UHFFFAOYSA-N 498.001 7.764 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3n2)cc1Cl 2441334 GAXWEEJSMIKXLF-UHFFFAOYSA-N 493.350 6.557 0 40 JKAB Cc1cc(C(=O)COC(=O)c2sc3ccccc3c2Cl)c(C)n1CCc1ccc(Cl)cc1 2628114 QFNOGUVHTPLSNT-UHFFFAOYSA-N 486.420 6.909 0 40 JKAB CC(=O)c1ccc(OCCCC(=O)O[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1 2655894 MPZRBTJXKMHESR-MUUNZHRXSA-N 455.510 5.697 0 40 JKAB CCOc1ccc(C(=O)c2cnc3ccc(Cl)cc3c2S(=O)(=O)c2ccc(C)c(C)c2)cc1 2715780 RHMFLKXLJIWHOT-UHFFFAOYSA-N 479.985 5.968 0 40 JKAB CCCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccc(F)cc2)cc1 2724584 PGYPEJCRJHJIFA-VWLOTQADSA-N 466.940 5.842 0 40 JKAB Cc1cc(OCc2ccc(C(=O)Nc3cnn(Cn4nc(C)c(Cl)c4C)c3)o2)ccc1Cl 2796303 LTQXFAQQDGXURA-UHFFFAOYSA-N 474.348 5.242 0 40 JKAB O=C(N[C@H](C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)C(Cl)(Cl)Cl)c1ccccc1 3219628 CBKRTRJVVZDSMF-VEYZUFFBSA-N 491.846 5.619 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)CC(c3ccccc3)c3ccccc3)cc12 3249097 UHMQCWCCJWRPEP-UHFFFAOYSA-N 490.555 7.404 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 3287782 XDSGBUOXAPDBBL-UHFFFAOYSA-N 481.596 6.582 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)COC(=O)c1ccc(O)cc1 3325218 POCSFJXWZGRHAY-UHFFFAOYSA-N 494.352 5.400 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)NC1CCCCCCC1 3347969 LPZTUMAMJPFZFU-UHFFFAOYSA-N 478.618 5.043 0 40 JKAB CN(C)S(=O)(=O)c1cccc(CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)c1 3438453 GDBWELDZQWKACU-UHFFFAOYSA-N 461.659 5.409 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cccc(-n2cccc2)c1 4123128 XRTHYSMBESAATN-HHHXNRCGSA-N 456.929 5.138 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc(-n2cccc2)cc1 4123141 NVUWUBYCTWQIPP-MHZLTWQESA-N 456.929 5.138 0 40 JKAB COc1ccc(OC)c(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)c1 6136492 PMSJVAKNTPXDKL-UHFFFAOYSA-N 481.577 6.482 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4O)cc3N2)cc1 7060052 OIHUSPAGABNXOB-KDOFPFPSSA-N 466.847 5.163 0 40 JKAB Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2cccc(I)c2)cc1 8426937 VGFBJSPFRJXCDD-UHFFFAOYSA-N 454.355 5.933 0 40 JKAB CCOC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 8454438 BZJCEZWLZHOVFN-SFTDATJTSA-N 483.630 6.469 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(F)cc2)n2nc(SCc3ccccc3)nc2N1 8591555 XXDGZBTVINDBKB-JOCHJYFZSA-N 472.549 5.032 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1cccc(Cl)c1 8603561 DSGTWUQZWYKJAJ-UHFFFAOYSA-N 488.971 5.486 0 40 JKAB COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)N(C)c4ccccc4)sc3c2)c1 8673826 WIFHYXSBFLWKJA-UHFFFAOYSA-N 463.584 5.312 0 40 JKAB COc1cc2c(cc1OC)CN(C(=O)CSc1nc(-c3ccccc3)c(-c3ccccc3)[nH]1)CC2 8709939 DPUBMGNPXDIBEV-UHFFFAOYSA-N 485.609 5.438 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OC(=O)c1cccs1 8722492 WAZOQHJHWZJQCS-XSFVSMFZSA-N 451.525 5.607 0 40 JKAB COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@H]4c2ccccc2)cc1 8756759 AGFXLPYKIHWCOU-AREMUKBSSA-N 470.532 6.163 0 40 JKAB COc1cccc(/N=c2/scc(-c3ccc(Cl)cc3)n2CCc2c[nH]c3ccccc23)c1 8771480 UCUPTWLWUAHSPZ-PBBVDAKRSA-N 460.002 6.835 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc5ccccc45)c3)nc2c1 8831041 NPPSTDUTCKUXRY-UHFFFAOYSA-N 451.551 6.392 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(Br)ccc3Cl)c2C(N)=O)C1 8832451 XPLMFPIOQSWYGH-SNVBAGLBSA-N 469.832 5.666 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3Cc3ccc(Cl)cc3Cl)CC2=O)c1 8834739 DANGZNMNAMJFHC-QGZVFWFLSA-N 466.368 5.921 0 40 JKAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(COc4ccccc4Cl)n3C3CC3)c2C)no1 8860771 JSGNJWGKXKMEBU-UHFFFAOYSA-N 498.008 5.524 0 40 JKAB Clc1ccc(CSCc2cc(Sc3cccc(Cl)c3)nc(-c3ccccn3)n2)cc1 8888096 HZGLAXZSDFQODW-UHFFFAOYSA-N 470.450 7.430 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1nc2c(F)c(F)c(F)cc2s1 8896341 ABZZXWQYLBLSGB-UHFFFAOYSA-N 479.484 5.177 0 40 JKAB CCC(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 8901786 FCWCQLFJMSBBBT-FMIVXFBMSA-N 498.410 5.964 0 40 JKAB C[C@@H]1CCCCN1CCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 8919215 RXKMCOTXGAOQOZ-OAHLLOKOSA-N 490.467 5.455 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/SC(=O)N(CC(C)C)C3=O)cc2Br)cc1 9236580 KGKPUIYVCITCQR-RGVLZGJSSA-N 460.393 6.029 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c(C)n1C[C@@H]1CCCO1 9283262 UWNJFQKBPGFJIN-FQEVSTJZSA-N 478.643 5.568 0 40 JKAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(OC(F)F)cc3)=NN12 9301987 SDRHFZWQSGSKDH-LJQANCHMSA-N 478.337 5.016 0 40 JKAB Cc1cc2oc(C(=O)Nc3nnc(SC/C=C/c4ccccc4)s3)cc(=O)c2cc1Cl 9329843 UOCBMEGQBWSZOG-VMPITWQZSA-N 469.975 5.664 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C[C@@H](c2ccc(Cl)cc2)N3)cc1 9345485 NQHDKVBNYNZTLM-GOTSBHOMSA-N 473.964 5.268 0 40 JKAB O=C(OCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)c1cc(Cl)cc(Cl)c1 9354612 MRHYOBSZTHEOST-UHFFFAOYSA-N 497.378 5.590 0 40 JKAB CCCOc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OCC 9374381 DVMHFLFQTZXBAZ-PLRJNAJWSA-N 482.605 5.825 0 40 JKAB CN(C)C(=O)[C@@H](Sc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1)c1ccccc1 9463822 DGWCBEYQNMQLRC-NRFANRHFSA-N 450.514 5.134 0 40 JKAB COCCCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1 9481315 VUAAVRJNBQCXFM-AWEZNQCLSA-N 494.842 5.761 0 40 JKAB CC(=O)c1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccc(Cl)cc4)c(C)oc3c2)cc1 9483898 REFUXJAESQIRKV-UHFFFAOYSA-N 461.901 5.642 0 40 JKAB CC[C@H](C(=O)Nc1ccc(-c2c(C(=O)OC)c(C)nc(C)c2C(=O)OC)cc1)c1ccccc1 9614343 NEBJIGBVKOPYIR-NRFANRHFSA-N 460.530 5.071 0 40 JKAB COc1ccc(-c2csc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n2)cc1Br 9846881 ODTNNSZVHGIZNP-UHFFFAOYSA-N 473.179 6.532 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Sc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)cc1 9850219 HUOAOVILZPTQRQ-HNNXBMFYSA-N 482.030 6.630 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)c4ccc(-c5ccccc5Cl)o4)cc3)oc2cc1C 10120418 JTLHIEIQXNVVHY-UHFFFAOYSA-N 456.929 6.955 0 40 JKAB Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1NS(=O)(=O)c1ccccc1 10314410 HISYVVANBWOVFL-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Brc1cc(CNCc2cccnc2)cc(Br)c1OCc1ccccc1 10315528 HQRWICIJXBOMFF-UHFFFAOYSA-N 462.185 5.475 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nc2scc(-c3ccccc3)c2c(=O)n1C 10614759 IFVAJIANOQAESE-QZTJIDSGSA-N 477.655 5.280 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)c2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1 11667172 HEFKYPYEVANZIU-UHFFFAOYSA-N 473.642 6.252 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)Nc1ccc(OCCOc2ccccc2)cc1 12137134 FOYQKFMPTPKDTF-UHFFFAOYSA-N 492.369 6.078 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1 12137434 ZWRBOILAJJKARA-NDEPHWFRSA-N 479.580 6.787 0 40 JKAB COC(=O)c1cccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)c1 12274486 LLNCREFLZMRBPM-UHFFFAOYSA-N 487.903 5.076 0 40 JKAB c1ccc(COc2ccc([C@@H]3Oc4ccccc4[C@H]4CC(c5cccc6ccccc56)=NN34)cc2)cc1 12276118 RDICATYNFRBIGR-VTIYRKAUSA-N 482.583 7.661 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 12319011 VOYNULGGQDAYBA-WCUBMSFQSA-N 498.619 7.011 0 40 JKAB CC(C)(C)c1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(c3ccccc3)N(Cc3ccco3)C2=O)cc1 12401054 KBSRSVAZPAFVEB-VWLOTQADSA-N 483.490 5.055 0 40 JKAB O=C1Nc2ccccc2/C1=C/c1ccc(OCc2cccc3ccccc23)c(Br)c1 12468836 YHLGBCDINPYIPF-HMAPJEAMSA-N 456.339 6.674 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(F)cc2)cc1 12478534 QLZDQFVWQFZUEC-XMMPIXPASA-N 450.510 5.264 0 40 JKAB O=C(CSc1ccccc1C(=O)OCC(=O)c1ccc(Cl)s1)NC1CCCCCCC1 12541023 KONNPIKALUZHBM-UHFFFAOYSA-N 480.051 5.762 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)N(C)[C@@H](C)c3nc4ccccc4s3)s2)c1 12557989 SHIFZPRKGUKOJT-AWEZNQCLSA-N 455.634 5.512 0 40 JKAB CCn1c(SCC(=O)N2CCc3sccc3[C@H]2c2cccs2)nnc1-c1ccccc1 12601923 DRVHBNZPSYEJIT-NRFANRHFSA-N 466.657 5.354 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1 12624439 XSGAZVNDFKYZIA-AWEZNQCLSA-N 453.926 5.298 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc(C2CC2)nc2ccccc12 12636057 APIMQWSPENDBFE-UHFFFAOYSA-N 489.622 6.143 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccccc4)c(CC(=O)O)s3)[C@H](c3ccco3)C2)cc1 12642773 CFGHRAUIXLZNBY-FQEVSTJZSA-N 459.527 5.395 0 40 JKAB aggregator COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(C(C)C)cc3)n2C[C@H]2CCCO2)cc1 12763466 VPUHMYBHRLLZDJ-WZONZLPQSA-N 480.634 5.375 0 40 JKAB CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2NC2CCCCC2)cc(OCC)c1OCC 13039663 CDSAVVUFQXRKCO-UHFFFAOYSA-N 494.554 6.898 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13064612 PMKCGHPYTSKRLT-SANMLTNESA-N 476.669 5.923 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)NC(c1ccccc1)c1ccccc1 13096981 HZQANIMKHCTWOK-OAQYLSRUSA-N 490.654 5.184 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1 13101754 USMUSFAVQMIKLC-SFHVURJKSA-N 478.614 5.385 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494694 UZPDXTALPRQXQA-MHZLTWQESA-N 492.627 5.333 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(C)cc2)C(=O)c2ccccn2)c1 13502250 BAYDICZUFIKPRE-MHZLTWQESA-N 471.601 5.231 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2Cl)cc1 13551031 UWBVNWRQACOBGN-LADGPHEKSA-N 483.793 6.744 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(F)cc3)oc3ccc(Cl)cc3c2=O)cc1OC 13573440 KAZYPBQTXDPFTB-UHFFFAOYSA-N 453.853 5.522 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 13583879 IUEZUOQUXXVOPQ-UHFFFAOYSA-N 470.978 5.051 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc2C)c1 13672768 KIRRXIYVXXARKK-NRFANRHFSA-N 478.658 6.201 0 40 JKAB Cc1cccc(Cn2nc(-c3cccc(Br)c3)cc2-c2cccc(Br)c2)c1 13960496 JTDORSLBLNUXRZ-UHFFFAOYSA-N 482.219 7.099 0 40 JKAB CN(CC(=O)Nc1ccc(F)cc1)[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 14094454 LECYGJXEPNWGOC-QFIPXVFZSA-N 493.888 5.748 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 14153213 WKBKOTYRGZVXEH-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)c3)nc2c1 14272221 FBPXPGWLPHUXGX-UHFFFAOYSA-N 469.368 7.215 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1cccc2ccccc12 14358023 CLFOYGJTTYCNHZ-SANMLTNESA-N 465.622 6.462 0 40 JKAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2ccccn2)[C@@H]1c1ccc(OC)c(OC)c1 14608123 GERFHPJWVVBRKD-RUZDIDTESA-N 474.586 5.317 0 40 JKAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C(=O)N1c1cccc2ccccc12 15222602 VGTQURCBKMLVFM-UAPGQXJBSA-N 453.541 6.263 0 40 JKAB COc1ccc(CCNCc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)cc1 16216567 BZFWQUQECNFZPU-UHFFFAOYSA-N 466.408 7.067 0 40 JKAB Cc1c(C(=O)NC(=S)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)oc2ccccc12 16266648 ZKRBELSWLWCHLC-UHFFFAOYSA-N 477.549 5.755 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1cc2ccccc2o1 16284521 FWFOYTAAXFGJAC-UHFFFAOYSA-N 477.549 5.755 0 40 JKAB O=C(NC[C@H]1CCC[C@H](CNC(=O)c2cc(F)c(F)cc2Cl)C1)c1cc(F)c(F)cc1Cl 16383094 ZOPBIJFLOURGBT-RYUDHWBXSA-N 491.312 5.516 0 40 JKAB CCOc1c(Br)cc(Br)cc1/C=C(\C#N)C(=O)Nc1ccccc1C 16409522 BANPQRFMZLEOAQ-RIYZIHGNSA-N 464.157 5.464 0 40 JKAB Clc1ccc(COc2ccc3ccccc3c2CNCCc2c[nH]c3ccccc23)c(Cl)c1 16525928 XYEWUDCJBNITIS-UHFFFAOYSA-N 475.419 7.539 0 40 JKAB CCNc1ccc2c(c1)Oc1cc(NCC)ccc1C21c2ccccc2C(=O)N1c1ccccc1 16681929 JVWJKRSEBFSACL-UHFFFAOYSA-N 461.565 6.608 0 40 JKAB O=C(Nc1ccccc1)C1CCN(Cc2cc(F)cc3c2O[C@H](c2ccsc2)OC3)CC1 16695048 RNANKFSXQFWZCZ-RUZDIDTESA-N 452.551 5.346 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)cc1 16751951 NKDGWJBTIMOPSR-AREMUKBSSA-N 467.565 5.887 0 40 JKAB Cc1ccc(C)c(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 16903567 WWBACZTXBJAHMS-NFBKMPQASA-N 490.003 5.267 0 40 JKAB CCN(Cc1ccc(Cl)s1)C(=O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O 18962362 QVSMOPUGYHGCDR-UHFFFAOYSA-N 458.008 5.197 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)ccc3o2)cc1 20411289 PETDSIBZTKURNU-UHFFFAOYSA-N 491.374 8.437 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20460575 NHBQBGHEVCWXTE-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB COc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 20485492 RTYLJYZKDCZOIU-QUGAMOGWSA-N 481.017 5.614 0 40 JKAB CCC(CC)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3cccc(C)c3)nc2s1 20583031 DGLHDTSJCVDAPJ-UHFFFAOYSA-N 478.643 5.908 0 40 JKAB CCOc1cc(OCC)cc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)c1 20610751 CZMMMSCYSVPJNX-UHFFFAOYSA-N 466.925 5.132 0 40 JKAB Cc1nc(Nc2ccc(F)cc2)sc1C(=O)Nc1ccc(I)cc1 22245807 AOEJXJBCUDOGFT-UHFFFAOYSA-N 453.280 5.191 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1 22427989 NBTBHSRGRUDROM-RUZDIDTESA-N 464.631 5.402 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 22431542 LWKOLJYURUUCNM-VWLOTQADSA-N 498.620 5.242 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1 22535003 CYTJRUVKKHWROQ-UHFFFAOYSA-N 453.292 5.527 0 40 JKAB O=C(Nc1cccc(Cn2cccn2)c1)c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1 22710611 UIKYEMLEDJRYAG-UHFFFAOYSA-N 474.568 5.672 0 40 JKAB CCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 32116525 QTTQTVDLIUMCPY-UHFFFAOYSA-N 467.319 6.004 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccccc3C)nc2C(=O)Nc2cccc(O)c2)cc1 32593887 CYHOLWYAHBPDTM-UHFFFAOYSA-N 473.623 6.495 0 40 JKAB COc1ccc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(Cl)cc2)cc1 32691782 VIVDABVLNHEGRO-UHFFFAOYSA-N 471.003 5.701 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(SCc2c(Cl)cccc2Cl)s1 32727409 XSZBSWKNHLLIMX-UHFFFAOYSA-N 498.526 6.993 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccccc3)cc2s1)Nc1ccccc1F 33018351 VOGWSFLHQFEAAU-UHFFFAOYSA-N 452.536 5.810 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CCCC(=O)Nc3ccc(Cl)cc3Cl)C2=O)cc1 33407039 NRASLCMPNQNRML-WOJGMQOQSA-N 465.358 5.457 0 40 JKAB O=C1N/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1C1CCCCC1 39556223 KPPQPRUJXXZHEL-UUYOSTAYSA-N 468.384 6.222 0 40 JKAB COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccc(SC)cc4)c(=O)n31)c1ccccc1CC2 40033117 NZVWRAWTOSBZDD-CMISJSSVSA-N 496.657 5.049 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)NCCNc1ncccc1C(F)(F)F 40152059 FFQPJGMPIQDNDJ-UHFFFAOYSA-N 473.282 5.223 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(OC(C)C)cc3)c(Cl)c2)cc1 44902888 JUDHAEVWISCZMO-UHFFFAOYSA-N 458.967 5.489 0 40 JKAB O=C(CCCOc1cccc2ccccc12)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 46796202 GMSANYSOLNHJAO-UHFFFAOYSA-N 457.496 5.152 0 40 JKAB Cc1ccc(C2=C(Cl)/C(=C\CN3CCCCC3)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 57063756 XQSOUHWKXMZLIJ-ASZNLBCTSA-N 474.019 7.678 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 57488140 JEKRMNGVSGFBND-UHFFFAOYSA-N 470.019 5.955 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3ccsc3c2=O)c(C)c1 57488440 OYPXSWMKFQSQQQ-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CC(C)(C)c1ccc(CN(Cc2ccccc2)[C@@H](c2ccccn2)c2nnnn2C(C)(C)C)cc1 57710828 ASAIKGBIRKCLLU-SANMLTNESA-N 468.649 5.912 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 59444156 ZSTVYHFFYSYCKS-UHFFFAOYSA-N 477.413 5.174 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccsc2c1=O 67689889 MMSKXJBCAUCZJQ-UHFFFAOYSA-N 489.972 5.907 0 40 JKAB FC(F)(F)c1ccc(-c2nc(-c3ccc(-c4ccc(Br)cc4)cc3)cs2)cc1 84846943 RTNYROPKYNPEDN-UHFFFAOYSA-N 460.318 7.925 0 40 JKAB COc1ccc(C2(CNC(=O)C[C@@H](Cn3cccc3)c3ccc(Cl)cc3)CCOCC2)cc1 96232520 GEASYFCNWAWWGL-QFIPXVFZSA-N 467.009 5.189 0 40 JKAB Cc1sc2nc(/C(=C/c3ccc(-c4ccccc4)s3)C(=O)N3CCCC3)[nH]c(=O)c2c1C 96814672 BHVKQPTVGFKYMB-RGEXLXHISA-N 461.612 5.493 0 40 JKAB COc1ccccc1[C@@H]1C=C(c2ccc(Br)cc2)Nc2nc(-c3ccc(Cl)cc3)nn21 100840496 GALUBGOXDGOTNK-NRFANRHFSA-N 493.792 6.426 0 40 JKAB CC1(C)CC2=Nc3ccc(C(=O)c4ccccc4)cc3N[C@H](c3cccc(Cl)c3)C2=C(O)C1 102932966 KOLDZMXSBVMDEE-AREMUKBSSA-N 456.973 7.442 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccccc1Cl 106684160 FKZUROBYTYDJAI-XKZIYDEJSA-N 453.922 6.295 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N1Cc1ccc(Cl)cc1 106688286 HXCSGILARFNPBA-CFRMEGHHSA-N 476.960 6.719 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccccc2CC)cc1OCC 107811374 WDHXMJQNMZXOHQ-UHFFFAOYSA-N 453.320 5.293 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(F)cc1)Nc1ccc(Oc2ccc(Cl)cc2)cc1 138747308 KGEWPHLGLPUAFN-UHFFFAOYSA-N 470.884 5.172 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)c2C)cc1 138868585 CTPSZNLPJYAODH-UHFFFAOYSA-N 478.470 6.333 0 40 JKAB C[Si](C)(C)[Si]([Si](C)(C)C)([Si](C)(C)C)[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C 169817995 VZLWXDSVERZFDD-UHFFFAOYSA-N 495.318 7.462 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222539770 FWNYGYCTJJVFCV-AUSIDOKSSA-N 475.029 5.066 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 222553695 RJGZGXGKKCBTQY-FQEVSTJZSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222619302 LAFVGBANBDJLDH-JPYJTQIMSA-N 495.516 5.991 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc4ccccc34)ccc2Cl)c1 222850077 IEOWGLZHOFWXDY-UHFFFAOYSA-N 464.974 5.532 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3cccc4ccccc34)ccc2Cl)c1 222850412 NQMNKVGJSSIFEV-UHFFFAOYSA-N 479.001 5.841 0 40 JKAB C[C@@H](NC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222991382 YJUWPYPAIKQWAI-LJQANCHMSA-N 480.605 5.162 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 223021337 HIVRBMIWWLSXRU-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 223234010 CJBQAJMRXJHOJR-XMMPIXPASA-N 480.630 5.083 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1C(C)C 223349948 VWKCPHFUQFCNJX-LJQANCHMSA-N 487.482 5.979 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccco1 223361712 KMUGGCKYGZMFNI-VXKWHMMOSA-N 480.387 5.870 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(F)cc1 223366780 AVQSWICEAOXRTE-CUNXSJBXSA-N 476.592 5.068 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)cc1 223391971 FWJXXZKRQWLHAE-OAQYLSRUSA-N 464.631 5.323 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 223432250 ZWCLYPJHWYKBOC-YWEHKCAJSA-N 488.697 6.032 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223504928 ZTMYGRMWCXHPDA-HSZRJFAPSA-N 472.629 5.551 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223883232 AOXFQVUMVFTIPI-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccc(Cl)cc2)cc1 223917754 DFTHMZCEQAYBQM-UHFFFAOYSA-N 491.012 5.734 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c1 223926456 FKNCZNAHYQNSLO-NSOVKSMOSA-N 495.652 5.194 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)cc1 223986277 TVELUXWRBOCSAW-SVBPBHIXSA-N 497.624 5.407 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1 223995042 QSAXBOQGYFGWMC-RPBOFIJWSA-N 459.619 5.524 0 40 JKAB COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1COc1ccc(C(C)(C)C)cc1 224182207 OLZMWICJJNVBGS-UHFFFAOYSA-N 457.492 6.843 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccc(C(C)(C)C)cc1 224183013 HZSYKFSLIISNNB-UHFFFAOYSA-N 481.592 7.616 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 224440511 SOTUKOMMBKFGKZ-OAQYLSRUSA-N 467.462 5.728 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 224582378 WELJGMPZWQUEIO-DNQXCXABSA-N 471.538 5.226 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1 224658766 SFUBNJSZIXHZLG-DNQXCXABSA-N 478.042 7.074 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224768413 JDFDVXOSASEXRX-MUUNZHRXSA-N 488.697 5.701 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224791539 WJCYYZWWVSXBEO-HXUWFJFHSA-N 473.082 5.997 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224816601 BBAOPDHAWLEZLS-GDLZYMKVSA-N 468.641 5.545 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c(C)c1 224901199 ODYBHFNCPVLQEF-AREMUKBSSA-N 493.047 5.500 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224920960 AKBVSXVCLHHICH-HHHXNRCGSA-N 477.048 5.664 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1C1CCCC1 225023169 IIDUTANULOYXDZ-FCHUYYIVSA-N 467.436 5.550 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 225121527 FKUMEDIITJNYLZ-VWLOTQADSA-N 471.041 5.592 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225227252 JQBVDWXRWNFYBX-MUUNZHRXSA-N 484.640 5.463 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225249226 RNOKPVARUOBWPG-GDLZYMKVSA-N 484.640 5.463 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 225263433 NVFBHEQPQHKLLT-UHFFFAOYSA-N 464.631 5.467 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225272447 POZMCZHAZJWZJR-SSEXGKCCSA-N 482.668 6.017 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 225332320 WQCIUPDFXLFMLQ-MSOLQXFVSA-N 465.421 5.321 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 225364375 OBXPOKRIIVJKMY-JOCHJYFZSA-N 497.488 5.569 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCc3ccccc3Cl)c2)cc1 225541495 IWJTVRWIYDXCKC-UHFFFAOYSA-N 465.062 6.788 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 225576558 FHCILGUTOKVKRR-KAYWLYCHSA-N 499.615 5.321 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 225694130 UWUNBBYIOYPFDV-QRWLVFNGSA-N 469.384 5.233 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 225721788 WIFMWIWYAWWUPR-VGSWGCGISA-N 479.448 5.711 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2n1Cc1ccccc1Cl 225796982 LCQUZNAEDGLMLR-UHFFFAOYSA-N 465.383 5.219 0 40 JKAB Cc1ccc([C@H](c2nnnn2C(C)(C)C)N(Cc2ccc(Cl)cc2)C[C@H]2CCCO2)cc1 245227695 UAHCTATXPWTQIH-DHIUTWEWSA-N 454.018 5.161 0 40 JKAB CC1(C)CCCN(CCC(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5CCC(=O)[C@]5(C)CC[C@H]43)C2)C1 253501821 ZRQKIWOCYULNCN-BAHFMZLTSA-N 455.683 5.942 0 40 JKAB O=C(O)c1cccc(Cl)c1OCC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1Cl 257215326 CPPPDNZAFLEMEC-UHFFFAOYSA-N 497.378 5.823 0 40 JKAB COc1ccc(Br)cc1[C@@H]1C[C@](C)(NC(=O)CC(C)C)[C@H]2CC[C@H](C)C[C@@H]2O1 257303210 SGFLRZNKXIDDMU-AZJJULKRSA-N 452.433 5.645 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(C(C)C)ccc2OCC(=O)O)C1 257303725 SILMMCIOPQMXEN-JBRSBNLGSA-N 459.970 5.414 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(Br)c(OC(C)C)c(OC)c3)N21 260753018 ASPSPHQOTUUQLD-YSGRDPCXSA-N 476.440 5.619 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1NC(=O)c1ccccc1C 408554600 CPAVSVLARYZAHK-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB O=C(Nc1cccc(I)c1)c1cc(Cl)ccc1OCc1ccccc1 408585488 FUMNSTGRQBYWLW-UHFFFAOYSA-N 463.702 5.776 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(I)cc2)cc1 408678732 UXEPTBXWMLTGPO-UHFFFAOYSA-N 496.304 5.041 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cc(C)ccc3C)nn2-c2ccc(Br)cc2)c1 408697148 FCOIRPRGZBKMLU-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccccc3Cl)nc2-c2ccc(Br)cc2)c1 408698942 QEJRIDJNXGEVSF-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc2nc(SCc3ccccc3Cl)sc2c1 408748837 CFZZTDGRGFMLAT-ICCDWZQGSA-N 471.003 5.703 0 40 JKAB O=C1N/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1Cc1ccc(Cl)cc1 408936251 OVCNUVBDASEDIA-QRVIBDJDSA-N 459.908 5.575 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 408942306 ZADYMFJXVVDNQQ-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1 409001270 HJQNQYDUEOIIHI-QFIPXVFZSA-N 463.921 5.168 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1cccc(C)c1 409002851 BOFBRSNPJPBNJG-BKUYFWCQSA-N 491.927 5.619 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(C)cc4)c(OC)c3)C(=O)O2)cc1 409003913 MFCMVNWKQVVEHK-ULJHMMPZSA-N 485.536 5.746 0 40 JKAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)cc1 409101170 WAMCPCXBZYKAGP-UHFFFAOYSA-N 485.329 5.396 0 40 JKAB Cc1ccc(COc2c(Br)cc(Br)cc2CNc2ccc(C)cc2)cc1 409115407 JDBHWPNZRBOBRR-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB COc1cc(CNc2ccc(C)cc2)cc(I)c1OCc1ccccc1 409120490 WGSAKNXYCCXLFL-UHFFFAOYSA-N 459.327 5.799 0 40 JKAB Clc1cccc(COc2c(Cl)cc(Cl)cc2CNc2ccc(Oc3ccccc3)cc2)c1 409121340 UTZUBWIUZXMGPD-UHFFFAOYSA-N 484.810 8.630 0 40 JKAB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)c2ccccc21 409137102 WIYBBZBWEXJQJE-MOSHPQCFSA-N 468.778 6.589 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1OC 409155029 PTRRNOCBOBVWRW-UNOMPAQXSA-N 462.365 5.483 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c2ccccc12 409163385 QSZHJQATKQZXCC-UDWIEESQSA-N 452.919 5.177 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)cc1Cl 409180654 XPYSWIWIXFSOFD-ZAUZBPKXSA-N 458.989 6.897 0 40 JKAB COc1c(Cl)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409218999 ZKAPKJKLZUSJCM-VGOFMYFVSA-N 459.148 6.005 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2C(F)(F)F)cc1)c1ccccc1 409245933 BAHQKRLCMMASNF-QGZVFWFLSA-N 476.520 5.316 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3cccc(C)c3)c(Br)c2)cc1 409252065 RWNXDCHNFUAMEV-UHFFFAOYSA-N 455.352 5.396 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)c1 409303830 OOMXFTOFARKLNU-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)c1ccc(Cl)cc1 409366459 SAHHOPDRIGGODX-OEAKJJBVSA-N 463.942 5.838 0 40 JKAB CNC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)C(C)(c2ccccc2)c2ccccc2)C1 2037846212 VHNOHHLUSOVLNE-FQEVSTJZSA-N 468.622 5.583 0 40 JKAB CCCOc1cccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)COc2ccccc2)c1 2037931529 RSGCNBBXNCZJTA-UHFFFAOYSA-N 486.656 6.608 0 40 JKAB O=C(O)c1cc(-c2ccccc2)cc(C(=O)O)c1Oc1c(C(=O)O)cc(-c2ccccc2)cc1C(=O)O 2049305463 CFHHEMGRPIPJLU-UHFFFAOYSA-N 498.443 5.606 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)Nc1ccc(Cl)c(Cl)c1 703964 DLUFEDBHQMZXEC-UHFFFAOYSA-N 460.346 5.019 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 868946 ZEDNCBRSQUVRPN-UHFFFAOYSA-N 456.951 5.238 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2cccnc2)cc1 873216 HSXGOTUHSJGBPW-UHFFFAOYSA-N 469.492 5.387 0 40 JKAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 892285 FZORQJHDSBOJJF-UHFFFAOYSA-N 470.813 5.601 0 40 JKAB CCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1OC 943892 APHPTWSVAUHHTE-VZUCSPMQSA-N 459.365 5.632 0 40 JKAB CCOc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc4c(c3c2)CCCC4)cc1 944533 SAJARQOCORWQJR-UHFFFAOYSA-N 476.554 5.141 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3ccc(Cl)cc3Cl)c3ccccc32)c1 1320446 UMHZLAMFSYZZOV-RUZDIDTESA-N 454.353 5.618 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)Nc3ccc(F)cc3)cc2c1 1327389 WSUJRBFDVGZFFT-UHFFFAOYSA-N 459.521 5.261 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2F)c1 1332203 AIQXZWZYHLVBDF-VWLOTQADSA-N 472.495 5.398 0 40 JKAB Cc1cc(C)cc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 1333731 HPKTYYHFCBTUIW-DEOSSOPVSA-N 452.645 5.802 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(C(F)(F)F)cc2)N2CCCCC2)c1C 1448867 MYTWWXZAYQJUII-OAQYLSRUSA-N 462.537 6.804 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)C(C)(C)C)ccc3c2=O)cc1OC 1768185 UBDAHKWBNHEWPZ-UHFFFAOYSA-N 450.409 5.448 0 40 JKAB O=C1C(Sc2ccc(Cl)cc2)=C(Sc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1 1776958 LBRQBYMXNLDNTI-UHFFFAOYSA-N 472.418 6.658 0 40 JKAB O=C(/C=C/c1ccc(OCc2ccccc2Cl)cc1)OCc1cccc(Oc2ccccc2)c1 1917364 WFPBGWGKHQNAQN-OBGWFSINSA-N 470.952 7.468 0 40 JKAB O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)C(c1ccccc1)c1ccccc1 2052214 KVAJLSBUAHMJGK-UHFFFAOYSA-N 464.015 6.109 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccccc1-c1ccccc1C(=O)Nc1cccc2ccccc12 2066994 YCJYKHFUQYYSMP-UHFFFAOYSA-N 492.578 8.165 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)c2C(N)=O)C1 2086226 DPNNLZONJJZWAB-CQSZACIVSA-N 476.001 6.093 0 40 JKAB O=C(N[C@@H](OC[C@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc2ccccc12 2129685 VRSQERDXHFMAAL-ZNLUXHQJSA-N 469.840 5.547 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2C)C2=NC(c3ccc(C)cc3)=C[C@H](c3ccc(C)cc3)N12 2181147 IOUBSZSDBPDZPI-AREMUKBSSA-N 464.569 5.762 0 40 JKAB O=C1c2ccccc2N[C@@H](c2ccc(Cl)cc2Cl)N1c1ccc(I)cc1 2185758 AEAXZDCOYSTGFQ-LJQANCHMSA-N 495.147 6.369 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccccc3Br)nnc2-c2ccccn2)cc1 2197239 TZRZWYQXOIRRIO-UHFFFAOYSA-N 481.375 5.075 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(OC(C)C)cc3)sc2c1 2218460 NUXVZHKMWPUBHD-DEOSSOPVSA-N 498.560 5.948 0 40 JKAB CC(C)c1nc2sc3c(SCc4ccc(Cl)cc4Cl)ncnc3c2c2c1CCC2 2247516 WQXPLVFGNLWYLO-UHFFFAOYSA-N 460.455 7.451 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccc(Cl)cc5c(=O)c4[C@@H]3c3cccc(O)c3)sc2c1 2353568 GSTHHOFPHYGMMP-QFIPXVFZSA-N 488.952 6.074 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C(C)(C)C)n2Cc2ccco2)cc1 2354954 RHZDQKFEIHPYFD-UHFFFAOYSA-N 490.629 5.835 0 40 JKAB Cc1sc2nc(SCc3ccc(Cl)cc3Cl)n(Cc3ccco3)c(=O)c2c1C 2394935 BYGBGXSHKBUMAP-UHFFFAOYSA-N 451.400 6.315 0 40 JKAB CCOC(=O)c1ccc(Oc2coc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2=O)cc1 2405619 IXWLNXXUYBEFPI-UHFFFAOYSA-N 485.319 6.648 0 40 JKAB biogenic CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1 2443626 WDDVGMSALXIZGN-UHFFFAOYSA-N 452.967 5.533 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C)c4)n2)Cc2cc(C)ccc2O3)cc1 2691164 UNCLECUNWPOFDE-UHFFFAOYSA-N 467.594 6.496 0 40 JKAB Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)c1C 2714056 XEWOXZKHLKWTCO-UHFFFAOYSA-N 459.597 6.031 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)Nc2cccc(Cl)c2C)c1C 2772138 IHCXZBXDBYJMFE-UHFFFAOYSA-N 470.978 6.008 0 40 JKAB Clc1ccc(CSc2nnc(SCc3ccc(Cl)c(Cl)c3)s2)cc1Cl 3161892 KGXSEOKIPIYMLY-UHFFFAOYSA-N 468.283 7.736 0 40 JKAB O=C(Nc1nc(-c2cc(Cl)ccc2Cl)cs1)c1ccccc1I 3167038 NATLAPMPEICEBW-UHFFFAOYSA-N 475.138 5.974 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1cccc2ccccc12)c1cccs1 3227552 AMVHMRXNYXBAJD-DEOSSOPVSA-N 482.561 5.150 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)s2)cc1 3290571 APLPFCYPTKIAFR-UHFFFAOYSA-N 475.905 5.088 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccc(OCc2ccccc2)cc1 3406615 WFCXWAPWTNLITB-UHFFFAOYSA-N 492.910 5.711 0 40 JKAB CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3cccc(Br)c3)N2C1=O 3636819 FVJOBZVZFHZUNR-QUCCMNQESA-N 485.403 5.231 0 40 JKAB CN(Cc1ccccc1)C(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl 4181741 UFWKEYZUJFASJU-UHFFFAOYSA-N 479.289 5.994 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1)c1ccccc1 8587312 KEUMWDHADTXWND-UHFFFAOYSA-N 477.611 5.117 0 40 JKAB CCOc1ccc(-c2c3c(nc4sc(C(=O)Nc5c(C)cc(C)cc5C)c(N)c24)CCCC3)cc1 8741147 KRKIOEWENJKUQF-UHFFFAOYSA-N 485.653 7.001 0 40 JKAB COc1cccc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccccc2)c1 8756849 NYOBAIUEXODWTB-UHFFFAOYSA-N 482.558 5.285 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccncc3)C4=O)n2)cc1 8825992 YVSOMIDMFADCAO-UHFFFAOYSA-N 498.564 5.042 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@H]2c2ccc(Cl)cc2)cc1 8845525 XZPMYBVHQIJJNB-AREMUKBSSA-N 487.987 5.849 0 40 JKAB CCCN1C(=O)N(c2ccccc2Cl)[C@H](N(O)C(=O)Nc2ccccc2Cl)C1(C)C 8926198 KRTBSBSHNZPLSD-GOSISDBHSA-N 451.354 5.673 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1OCC 8959780 SJSAMNDRXFIIHS-UHFFFAOYSA-N 454.567 5.144 0 40 JKAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 9052831 RGGYXYLVAYEWPF-NRFANRHFSA-N 487.606 5.819 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)cc1 9159805 MAXCKUGARWMPAU-HSZRJFAPSA-N 498.337 6.035 0 40 JKAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1 9224339 OYHGFWKMRDURDG-UHFFFAOYSA-N 460.607 5.098 0 40 JKAB CCCCOc1cccc(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCO4)c1 9242283 LJNJTJUENNGELW-UHFFFAOYSA-N 461.543 5.446 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3Cl)n2-c2ccc(C)cc2)cc1 9307090 ZVADKHLJPSVDIS-UHFFFAOYSA-N 493.032 6.252 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2cccc(C)c2)cc1 9309418 QYBOHXMWSGSJHO-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3ccccc3Br)n2C(C)C)c1 9329062 GHVGQDULEAQRRK-UHFFFAOYSA-N 489.439 5.548 0 40 JKAB Cc1ccc(-c2csc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)n2)cc1 9348891 SZVJLZFCVXZVKE-UHFFFAOYSA-N 459.596 5.824 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)n2)cc1C 9367974 JIMMVHGUIJJGNN-IRXDYDNUSA-N 499.658 5.046 0 40 JKAB O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1c(Cl)cccc1Cl 9373039 NVHZURFTOTYYSL-UHFFFAOYSA-N 490.195 6.353 0 40 JKAB O=C(c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCCC[C@H]1c1cccnc1 9411077 QUPRROQJISWPRR-JENIJYKNSA-N 461.513 5.367 0 40 JKAB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc12 9427409 ITIKFKKONZJTEU-UHFFFAOYSA-N 478.039 5.464 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1cccc(Cl)c1)cn2Cc1ccccc1 9436051 NVPJDFCZLTZHAP-UHFFFAOYSA-N 499.007 5.521 0 40 JKAB O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(-c2ccc(Br)cc2)o1 9478513 PRDXBGGDUJGXHA-UHFFFAOYSA-N 460.287 6.165 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2ncnc3ccccc23)cc1 9581003 FRNIPNXDXPPDRF-XMMPIXPASA-N 454.555 5.108 0 40 JKAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 9596023 FRBSAZSVZJTLPR-GOSISDBHSA-N 481.581 5.062 0 40 JKAB O=C(Nc1ccnn1Cc1cccnc1)c1cccnc1Sc1cccc(C(F)(F)F)c1 9635589 JYJZYFOAGYSQLV-UHFFFAOYSA-N 455.465 5.144 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccccc1 9642256 QOXDZLGDCLHXKZ-FQEVSTJZSA-N 479.747 5.896 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1C1CCCCC1 9664279 KDGSSEOHKSXKIF-UHFFFAOYSA-N 496.633 5.515 0 40 JKAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2cccnc2Sc2ccccc2)c1C 9671139 FBVSXOAMLFTGQD-NRFANRHFSA-N 475.614 5.110 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1 9752479 KCNKTZLDEQJJBF-UHFFFAOYSA-N 483.977 5.651 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 9782633 MGTBGCHYEOINDS-UHFFFAOYSA-N 483.549 5.856 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c2ccccc12)Nc1ccc(N2CCCC2=O)cc1 9885540 NAVLSJNROOVBTL-UHFFFAOYSA-N 454.555 5.154 0 40 JKAB COc1ccccc1Nc1nnc(S[C@@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)s1 9956158 ZYUGUJYALVWRFW-NEPJUHHUSA-N 485.660 5.566 0 40 JKAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Oc4ccccc4)cc3)cs2)cc1 11617159 YTRHKFYMWMRLPC-UHFFFAOYSA-N 479.583 5.105 0 40 JKAB COc1ccc(-c2coc3cc(OCc4c(Cl)cccc4Cl)ccc3c2=O)cc1OC 11865230 QJBQLLYVJMMMRT-UHFFFAOYSA-N 457.309 6.363 0 40 JKAB biogenic COc1ccccc1CNC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O 11867426 UEKAUIVSRVJAQH-UHFFFAOYSA-N 467.521 5.691 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2ccc(F)cc2)cc1 12252757 GVEDYBIJONRMSV-UHFFFAOYSA-N 481.574 5.088 0 40 JKAB COc1ccc(/N=c2\oc3c(OC)cccc3cc2S(=O)(=O)c2ccc(C)cc2)cc1Cl 12437487 YOSDXQWHRVPLIW-LCUIJRPUSA-N 469.946 5.477 0 40 JKAB CCc1ccc(-c2nc(C(=O)N(CC)CC(=O)Nc3c(Cl)cccc3Cl)cs2)cc1 12484607 FGDSVLMVIGPWHX-UHFFFAOYSA-N 462.402 5.780 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2nc3ccccc3cc2CC2CCCC2)c1 12500116 LKLYIJWLAHJINO-UHFFFAOYSA-N 464.631 6.496 0 40 JKAB O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1ccc(Oc2ccccc2)cc1 12540564 OCBUUTBNBTWALS-UHFFFAOYSA-N 480.545 6.551 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 12635696 XYVQEATUUZJMBO-SQJMNOBHSA-N 476.690 5.067 0 40 JKAB Cc1ccccc1-c1ccc(Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)nn1 12881745 LGYFDQRQTCPEJJ-UHFFFAOYSA-N 455.587 5.220 0 40 JKAB COc1ccc(-c2noc(CCCCCNC(=O)c3ccccc3NC(=O)c3cccs3)n2)cc1 12919116 ANWMFXNKPLABCL-UHFFFAOYSA-N 490.585 5.202 0 40 JKAB Cc1ccc(-c2csc(NC(=O)/C=C/c3c(C)nn(Cc4ccccc4)c3Cl)n2)cc1C 13014600 NHIMDBZFGQJEHW-VAWYXSNFSA-N 463.006 6.285 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nc(C3CC3)n(-c3ccccc3)n2)c2ccccc2)c1 13165251 LPPVZSJSMCORJT-XMMPIXPASA-N 468.582 5.819 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(OC)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13495104 AMFOKEGCFTYUSO-RUZDIDTESA-N 486.620 5.100 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13495759 AZJJSWAXMZTCCM-VWLOTQADSA-N 484.629 5.086 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13499659 VEIUBBSEXTYODF-XMMPIXPASA-N 474.609 5.059 0 40 JKAB COC(=O)c1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2C)cc1 13502175 LYNOEBYKKSVNDG-AREMUKBSSA-N 485.584 5.014 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(C)c2)c(OC)c1 13502217 GTPJLCKODKBKPZ-HHHXNRCGSA-N 487.600 5.244 0 40 JKAB COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5ccccc5F)CC4)n3n2)cc1 13562729 XVTYALJZDUKOOX-UHFFFAOYSA-N 479.559 5.538 0 40 JKAB Cc1nc2cc(F)ccc2n1C1CCN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 13566190 QEJAQZPPNPACFH-UHFFFAOYSA-N 454.855 6.025 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(OC)c(OC)c2)cc1Cl 13609608 BBVLASCJXKTNLJ-UHFFFAOYSA-N 464.905 5.107 0 40 JKAB CCOc1cccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 13673538 QZPSTGCLRYQWFI-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB CCCN(CCC)C(=S)SC(SC(=S)N(CCC)CCC)C(=O)C(C)(C)C 13764554 OXWLHLOKDFMABJ-UHFFFAOYSA-N 450.805 6.208 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2OCc2ccc(Cl)cc2)n2ncnc2N1 13839354 OHZVMQZCKMSWAW-XMMPIXPASA-N 471.948 5.438 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(OCc2ccccc2)cc1 14274189 NDEZOXAJOHFSDY-UHFFFAOYSA-N 487.606 5.706 0 40 JKAB COc1c(C(=O)Nc2cccc(Cl)c2N2CCOCC2)cc2ccccc2c1Br 14278918 WCHYYXWRDKNFJM-UHFFFAOYSA-N 475.770 5.353 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(C)c(Cl)c1 15783541 VLXNSOIUXQYJNX-WOJBJXKFSA-N 469.010 5.413 0 40 JKAB Cc1cccc(CSc2ncc(Sc3ccccc3)c(C(=O)Nc3ncc(C)s3)n2)c1 15860642 FPWYPRMGKRZBNO-UHFFFAOYSA-N 464.641 6.246 0 40 JKAB C[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1 15947671 XFLCFVRGFDABGL-GYCJOSAFSA-N 474.626 6.819 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1ccc(Cl)cc1 15947714 GJHSOYDYVNSIIV-DMZKTXOQSA-N 482.989 6.183 0 40 JKAB COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1c(F)cccc1Cl 16576169 IRVDHINTROKDER-KMOWTAILSA-N 458.017 6.761 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4cc(C)c(Cl)c(C)c4)c3)nc2c1 16610688 NNUYGOSWUZHLLV-INIZCTEOSA-N 462.977 7.296 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 19868436 ZHOJNMNSTKPEGZ-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)N1c2ccccc2Sc2ccccc21 19907642 YANDVWLVZZMOPG-UHFFFAOYSA-N 477.633 6.817 0 40 JKAB COc1ccc(OCc2nnc(SCc3nnc(-c4ccc(C(C)(C)C)cc4)o3)o2)cc1 19929340 FWSCROHRPWKUDR-UHFFFAOYSA-N 452.536 5.297 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 19934479 SPINDAWIKDWDTN-IBGZPJMESA-N 456.995 5.030 0 40 JKAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1 20022589 JQYAGLACSFZDKQ-FQEVSTJZSA-N 498.670 5.391 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 20488964 FGLNXXFOUUSJMD-GOSISDBHSA-N 492.622 5.769 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1ccc(OCc2ccccc2)cc1 20611584 UMORLXWVYJKOSK-UHFFFAOYSA-N 467.363 5.117 0 40 JKAB CCCCN1C(=O)CC[C@H](C(=O)Nc2nc(CN3CCC(C)CC3)cs2)[C@@H]1c1ccccc1OC 21135738 FVKIRZYCGQRVLO-DHLKQENFSA-N 498.693 5.102 0 40 JKAB CC(C)n1ncc2c(C(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)cc(-c3cccs3)nc21 22134608 RWTKMNUEXTZMNR-JOCHJYFZSA-N 491.020 5.647 0 40 JKAB CCc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854725 UBFVTSQPICMNPL-DEOSSOPVSA-N 475.662 5.089 0 40 JKAB COc1ccc(-c2cc(CN3CCc4cc(OC)c(OC)cc4[C@H]3c3cccs3)on2)cc1 24527610 UZQOXUPPFLTNJO-SANMLTNESA-N 462.571 5.577 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1C(=O)N1CCC(C)CC1 26119156 XFTLWENXXPLABZ-UHFFFAOYSA-N 473.447 5.388 0 40 JKAB Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccc3c(c1)OCO3)O2 26921225 PUKFFHDKQXVJAY-YIXXDRMTSA-N 489.358 7.118 0 40 JKAB C[C@@H]1Cc2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3)ccc2N1C(=O)c1ccccc1 28207132 JJDHBCXFQLRRTK-HXUWFJFHSA-N 484.577 5.871 0 40 JKAB CCc1cc(-c2n[nH]c(C(F)(F)F)c2-c2csc(C)n2)c(O)cc1OCc1ccccc1Cl 28462432 TYEOQHIVUHOHLA-UHFFFAOYSA-N 493.938 7.028 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 30750985 HQYXDPVURCUYTE-HSZRJFAPSA-N 482.602 5.217 0 40 JKAB Cc1cc(Br)c(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)cc1C 32124639 PXVNXLXBDPIZFA-UHFFFAOYSA-N 481.346 5.114 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 32126652 RTKRXHQQGASNEJ-UHFFFAOYSA-N 479.945 5.474 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1ccc(Cl)cc1 32126730 UECXDCWWULZQHG-UHFFFAOYSA-N 457.942 6.428 0 40 JKAB Cn1ccnc1SCC(=O)NC[C@@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12 32859629 GERPNIQUJSNQSO-KRWDZBQOSA-N 459.402 5.249 0 40 JKAB COc1cc(C(=O)OCC(=O)c2ccc(Br)cc2)ccc1OCc1ccc(C)cc1 34828935 WZVUSHXTLXNNHU-UHFFFAOYSA-N 469.331 5.385 0 40 JKAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c2ccccc2O1 41158166 YYIOIFCONJUHON-SFHVURJKSA-N 464.587 5.213 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)c2ccc(C)c(C)c2)cc1 44792744 MIAJZTHUJIEDHQ-UHFFFAOYSA-N 491.440 5.430 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 44903612 HQNNSWMRKSVWKN-NRFANRHFSA-N 495.453 6.304 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)N1CCCc2ccccc21 57487739 PKOMCNFSALJVOE-UHFFFAOYSA-N 468.003 5.172 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 59417601 FQHWIVXKDCHZNH-JLHYYAGUSA-N 471.607 5.630 0 40 JKAB CCc1ccc(C(=O)Cc2cc3cc(Br)cc(Br)c3oc2=O)cc1 59474330 NHHCJQBDFFVXNF-UHFFFAOYSA-N 450.126 5.306 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(CSc2ccccc2)cc1 59960965 HTNYMEJXBQETAH-UHFFFAOYSA-N 453.651 7.699 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)N(C)Cc2ccc(C(F)(F)F)cc2)sc2c1CC[C@@H](C)C2 62667483 STEGQUGUEKRUIS-CABCVRRESA-N 482.568 5.527 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)cc1Cl 67216428 VFGOBYYKWDSRNC-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB O=C1CCCN1c1ccc(CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)cc1 71327568 MUJXADIJGWVNHU-UHFFFAOYSA-N 465.575 5.065 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2cccc(Cl)c2C)cc1 71328101 MVLYADNIMGVYFG-UHFFFAOYSA-N 498.092 7.061 0 40 JKAB COc1ccc(-c2cc(C(=O)NCc3ccc(OCc4ccccc4F)c(OC)c3)no2)cc1 72427735 JFQDNXONWNTXKS-UHFFFAOYSA-N 462.477 5.007 0 40 JKAB CSc1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCC/C=C/4)cc1 79191872 QCSIKCTWVCXWFQ-JPSNIWGYSA-N 494.609 6.037 0 40 JKAB Cc1ccc(-n2c(C)c3c(c2C)[P@@](=O)(Nc2ccc(C)c(C)c2)N(c2ccccc2)N=C3)cc1 95351667 YCJAPOLQEAYXEV-UUWRZZSWSA-N 468.541 6.804 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccc(CC)cc1 95945113 LSLBDQCVQUOOBG-VWLOTQADSA-N 483.999 6.499 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 101039320 ATXDEDKBOFKTTG-DSITVLBTSA-N 460.505 5.056 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccc(OC)c(OC)c4)C3=C(O)C2)cc1 101097057 JIMDJLIZXQZJMR-DFXYEROKSA-N 498.579 6.282 0 40 JKAB C[C@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)[C@H]1C[C@@H]2CC[C@@H]1C2 101988441 JAPSCGSOTQKMDC-UMSGYPCISA-N 468.932 5.685 0 40 JKAB Cc1cc(C)c(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc4ccccc34)C2=O)c(C)c1 102707708 WHEUFGRVKOTSBF-RZDMPUFOSA-N 462.549 5.816 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)cc1 102725756 DRCQQQVMZQACSR-FDFHNCONSA-N 453.325 5.353 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C(=O)N1c1ccc(F)cc1 102736738 XHYRUJWPXZAJNZ-PCCBWWKXSA-N 457.288 5.184 0 40 JKAB Cc1cccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl)c1 104241657 IARODTSBDSDKLW-IOWHJBRQSA-N 477.986 5.096 0 40 JKAB C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccs1 108879099 ZUIMXOACTKVJSS-LUKYLMHMSA-N 473.067 6.388 0 40 JKAB C[C@H](NC(=O)CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)[C@@H]1C[C@H]2CC[C@H]1C2 108940492 QCVLMKQVOWKXFW-QCQGSNGOSA-N 472.558 5.213 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@H]3CC(=O)[C@@]23C[C@@H]13 118936307 YGYBXBXRWYWXHH-PSLIMEKKSA-N 456.711 7.218 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1Cc1ccccc1F 214372329 POLZOMHBXQIIJT-WGOQTCKBSA-N 469.537 6.794 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 223399034 LMPKTNWRAUSTBD-VWLOTQADSA-N 499.051 5.489 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1C 223424088 RWRPDXKLALUXSN-CUBQBAPOSA-N 486.656 5.545 0 40 JKAB CCc1ccc(OCCNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223560890 JTPNDYJPFHIKLI-UHFFFAOYSA-N 494.657 5.071 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 223593677 GHLYXJVPWBYWEB-XMMPIXPASA-N 469.412 5.312 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)cc1 223752247 DKUYFXUQLCLJMN-DQEYMECFSA-N 456.571 5.067 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 223807679 SDNXIYSYZWUXIW-QFIPXVFZSA-N 465.034 5.436 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223815629 KTMQHMWFULWHKK-QFIPXVFZSA-N 462.993 5.198 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 223865662 LRBGFSKEQYXJJP-HNNXBMFYSA-N 451.369 5.151 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223910963 UKRGDDVMIFYHIG-LOSJGSFVSA-N 475.017 6.238 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCc2ccc(Cl)cc2)ccc1Cl 223956006 REONZQIMUYIHQE-UHFFFAOYSA-N 463.386 5.075 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H](C)c3ccccc3)ccc2Cl)c(C)c1 223965512 DSNRSXAZQQOIDL-GOSISDBHSA-N 456.995 5.291 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1 223966497 SZMVRLJLAHOWSB-GOSISDBHSA-N 477.468 5.016 0 40 JKAB C[C@H](C(=O)Nc1ccc2c(c1)oc1ccccc12)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224015343 WKKUPCUIWCHILC-CYBMUJFWSA-N 477.369 5.686 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccccc1C(C)C 224230612 FLJLIOLYLFJPNA-UHFFFAOYSA-N 477.910 7.322 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)c1 224245999 PZQMAIPOCWRRRD-LOSJGSFVSA-N 459.018 6.320 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4cc(C)cc(C)c4C)c3)ccc2s1 224284496 HROLVTIGXPCCMA-UHFFFAOYSA-N 489.593 6.453 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 224293128 HBRSPVDOGCGEGE-LJQANCHMSA-N 471.022 5.284 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(C)c1 224573624 FQJUZFPZJCIHDL-AREMUKBSSA-N 497.466 6.011 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 224730356 RWBKTKNCELPAIM-QHCPKHFHSA-N 459.030 5.224 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 224809446 PZOYYGJCWKLPEF-UHFFFAOYSA-N 469.022 5.390 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)c1 224855392 BOZLUIYQQNUHMG-RPBOFIJWSA-N 462.619 5.583 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224892941 XXGNUJCWZKOJLT-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c(C)c1 224928687 WESCTVOANDYYFG-SANMLTNESA-N 493.047 5.500 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 225068808 JILOBPHLHXJRFM-VWLOTQADSA-N 452.664 5.734 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1C 225165936 PMMAMLYVFAGJEQ-KAYWLYCHSA-N 499.615 5.845 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225195296 HNUBBXXHFYNMEC-QHCPKHFHSA-N 461.071 5.524 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1cccnc1 225337109 DTOQXNYQWWWDJQ-WUFINQPMSA-N 497.668 5.908 0 40 JKAB Cc1cc(NC(=S)NCCSCc2c(F)cccc2Cl)ccc1N1CCCC1=O 225369585 AOIOBMVBSQXHNS-UHFFFAOYSA-N 452.020 5.134 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 225433571 ZTXQLDCNYIAWGQ-SANMLTNESA-N 495.088 5.989 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1 225473489 PVXJEVYASNRLON-FDJRJZQMSA-N 462.615 5.740 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 225523208 NJDOZBABHVHYQG-HYBUGGRVSA-N 475.098 6.243 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 225524436 RQHGKXLRLBUIHD-VWLOTQADSA-N 481.061 5.268 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1)S(C)(=O)=O 225624276 WEFWUFJJWBVXAX-UHFFFAOYSA-N 458.583 5.675 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 225692058 MCRULDKEBBFSPM-ZHRRBRCNSA-N 483.867 6.302 0 40 JKAB COc1cc(N)cc(Br)c1NC(=O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 227146151 ALCKIEHQIVXXER-SOFGYWHQSA-N 481.268 5.971 0 40 JKAB CC[C@H](C(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCCCC2)C1)c1ccccc1 257201234 AGVMVUHETMNHDB-LITSAYRRSA-N 462.634 5.271 0 40 JKAB O=C(N1CCC[C@@H](Cc2cccc3ncccc23)CC1)C1(Cc2ccccc2F)CCOCC1 257208681 BNELHQPTLHUMCL-JOCHJYFZSA-N 460.593 5.585 0 40 JKAB O=C(O)c1ccc([C@H]2CCCN2C(=O)c2ccc(Cl)cc2)nc1Cc1ccc(Cl)cc1 257212309 CCTRFMGALGALDS-JOCHJYFZSA-N 455.341 5.655 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)cc1 257306335 STWDOBIUVKLOIW-PMERELPUSA-N 476.661 5.688 0 40 JKAB CC[C@@H](C(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCCCC2)C1)c1ccccc1 257325071 WRHPDEDLNMLPBL-UHSQPCAPSA-N 480.624 5.410 0 40 JKAB Cc1ncsc1-c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)ccn1 257329298 XJGSTYIBNBDUIH-IBGZPJMESA-N 462.550 5.251 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)cc2)cc1 408527375 DJFZQKSPJUSDIP-XKZIYDEJSA-N 486.445 7.690 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)cc1Cl 408554882 VESDOKZZJWMDBZ-UHFFFAOYSA-N 488.993 5.092 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C(=O)NC1CCCCC1 408557880 OKVLKZLAQNAPDH-UHFFFAOYSA-N 464.587 5.651 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1)N1CCCC1 408589309 GXHRLPVTUPPUDR-UHFFFAOYSA-N 453.589 5.266 0 40 JKAB Cc1nnc(S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)O)o1 408632606 RVQOBNYWIGIEBC-UWVJOHFNSA-N 460.342 5.906 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 408664891 LCASDVDFKOERPB-ZCVJKFOLSA-N 451.563 5.408 0 40 JKAB COc1ccccc1Oc1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)oc3ccccc34)CC2=O)cc1 408677407 BWEJVOBGSSQIJO-IBGZPJMESA-N 492.531 6.379 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408681730 IMDGZJJMXFSCJX-AFHBHXEDSA-N 475.759 5.011 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)C(=O)[C@@H]2C1 408687631 UZOHBGOBBXIRHU-DLBZAZTESA-N 462.855 5.457 0 40 JKAB Cc1sc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)nc1-c1ccccc1 408736834 IYQLNPXVBWRONP-JOCHJYFZSA-N 476.602 5.532 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccccc2OCc2ccccc2)C1=O 408805407 AVOMNCBNMWBEPN-TVYJVJPASA-N 483.657 7.320 0 40 JKAB O=C(/C=C/c1ccccc1)Oc1ccccc1/C=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O 408838770 IEFMQCXCDXGEHF-XFSMVHDFSA-N 464.304 5.957 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc(Br)ccc3OC(=O)c3ccc(C)cc3)C(=O)O2)cc1 408840353 AYJWMKVGZYUROB-KGENOOAVSA-N 492.325 5.330 0 40 JKAB O=C1N/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1Cc1ccc(Br)cc1 408929495 KETYHQIGMAYQIJ-ZDLGFXPLSA-N 492.156 6.109 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1 409013005 JPLIZDFSKJLKAX-GFCCVEGCSA-N 468.362 5.646 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccc(C)c(Cl)c2)cc1 409027502 DVCDPVWADLWRMC-UHFFFAOYSA-N 464.921 5.069 0 40 JKAB CSc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 409055312 DUHXWKALRUYEFT-UHFFFAOYSA-N 468.644 5.163 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3cccc(F)c3)c(Cl)c2)C(=O)N1c1ccccc1Cl 409057348 KURLAFIDRPTRIE-MTJSOVHGSA-N 474.340 6.952 0 40 JKAB Cc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Br)c2)c(C)c1 409113724 DYNLXMZNFNHEEN-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccccc1F 409120168 SCTUVCKBLZSZSR-UHFFFAOYSA-N 491.344 6.329 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3cccs3)c3c(CC)cccc23)C1=O 409124141 KJXXBKCOTFUKJR-BKUYFWCQSA-N 481.643 5.418 0 40 JKAB O=C1S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C(=O)N1c1ccccc1 409140218 GMCWCXQCDOLOPP-BWAHOGKJSA-N 454.551 6.351 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1CCCc1ccccc1 409144712 GGKINJXKZSQQTR-QNGOZBTKSA-N 468.372 6.378 0 40 JKAB Fc1cccc(COc2c(Br)cc(CNc3ccc(Cl)cc3)cc2Br)c1 409182821 OGKGYCVRHPHMBY-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CCOc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(C)c(C)c3)s2)cc1 409198531 HHDHVAUTIQBIEL-UHFFFAOYSA-N 484.621 7.094 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(C(C)C)cc2)cc1 409262331 GUQOHKOXWRMUPK-UHFFFAOYSA-N 491.440 6.259 0 40 JKAB COc1ccc(C(=O)[C@@H](CN2CCN(c3cccc(F)c3)CC2)c2ccc(Cl)cc2)cc1 524734549 PVXXPUKUQRWWCG-VWLOTQADSA-N 452.957 5.276 0 40 JKAB O=c1oc2ccccc2c(O)c1-c1c(-c2ccc3c(c2)OCO3)oc2c1c(=O)oc1ccccc12 604404791 LDDFXPTXAOONHA-UHFFFAOYSA-N 466.401 5.414 0 40 JKAB biogenic CC(C)n1cc(CN2CCC3(CCCCc4ccccc4OCC(=O)N(C)C3)CC2)c2ccccc21 643561284 DLUBURYBXWULAH-UHFFFAOYSA-N 487.688 6.068 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2ccc(OC)cc2)Cc2cc(-c3ccncc3)ccc21 643563704 NJJMHIKVJMENKB-UHFFFAOYSA-N 487.644 5.703 0 40 JKAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cn1ccc3ccccc31)CCOCCO2 643574017 XGFAMNLPTQWZCA-UHFFFAOYSA-N 468.597 5.232 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CC2)Cc2ccccc2CN(Cc2ccc(F)cc2)C3=O)c(C)c1 1565552260 XUFGYBUWTCEJKT-UHFFFAOYSA-N 470.588 5.450 0 40 JKAB C[C@H]1COC(C(Cc2ccc(C(C)(C)C)cc2)(Cc2ccc(C(C)(C)C)cc2)C2=N[C@@H](C)CO2)=N1 1988181060 GACZHSJWUGWHBO-VXKWHMMOSA-N 474.689 6.688 0 40 JKAB O=C(C1CCCCC1)N1CCC(c2cccc(Nc3ncc(Cc4ccccc4)s3)n2)CC1 2037835856 CZLGWOZVTBSYFE-UHFFFAOYSA-N 460.647 6.159 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)Nc2cc(C)cc(C)c2)c1C 871237 DAOJLEZOGZLQAG-UHFFFAOYSA-N 466.559 5.038 0 40 JKAB Cc1ccc(C(=O)CSc2nc(C)cc(SCC(=O)Nc3cc(C)cc(C)c3)n2)cc1 877822 ADAWAUMDTKRQTA-UHFFFAOYSA-N 451.617 5.416 0 40 JKAB COc1cc2cc(CN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC 895929 MWVCFGBEEDAFJM-UHFFFAOYSA-N 483.590 5.145 0 40 JKAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 992844 ABGBQQPHLMUKMB-UHFFFAOYSA-N 477.365 5.315 0 40 JKAB COc1cc2cc(CN(Cc3ccco3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1OC 1335689 SCQAIJQWZWIWDU-UHFFFAOYSA-N 467.909 5.026 0 40 JKAB Cc1sc2nc(C3CCCCC3)nc(N3CCN(C(=S)NCc4ccccc4)CC3)c2c1C 1357328 UQFGTOQHLZCVHD-UHFFFAOYSA-N 479.719 5.553 0 40 JKAB Cc1cc(Oc2coc3cc(OC(=O)c4cccc(Br)c4)ccc3c2=O)cc(C)c1Cl 1775223 SGXBPVICKLOVAX-UHFFFAOYSA-N 499.744 6.837 0 40 JKAB CCOc1ccc2c(c1)-c1c(sn(-c3cc(Cl)ccc3Oc3ccccc3)c1=S)C(C)(C)N2 1808556 IUJSFSZBZGBAJD-UHFFFAOYSA-N 495.069 8.440 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1cc(Br)ccc1OC)Nc1ccccc1-2 2083832 UFTGIQVORLSBAN-FQEVSTJZSA-N 487.423 6.095 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2C)N2NC=NC2=N3)cc1 2216962 ZNGHGEYZPPTOMR-DQEYMECFSA-N 484.943 5.239 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1)Nc1ccccc1F 2230698 PCLPYOAJBDOSOM-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 2240655 IQBYYSGMAOOFAK-RPWUZVMVSA-N 477.351 5.806 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccccc2Cl)cc1 2247375 WFPQERYXEWUORV-DNQXCXABSA-N 477.351 5.806 0 40 JKAB Nc1c(C(=O)Nc2cccc3ccccc23)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 2292353 PNMRCGBKMKUCDU-UHFFFAOYSA-N 497.480 6.580 0 40 JKAB Cc1cccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC[C@H]4CCCO4)c3)c3ccccc23)c1 2334647 ZMQHYDDFSOBHIQ-JOCHJYFZSA-N 488.613 5.115 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(SC)cc2)cc1 2407439 BFYVFAZWKOYCEN-DEOSSOPVSA-N 491.996 5.965 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)c2c(N)n([C@@H](C)c3ccccc3)c3nc4ccccc4nc23)c1 2417332 ZCLHORKXEVWCKE-SFHVURJKSA-N 456.571 5.226 0 40 JKAB CCOc1cc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCOC(C)C)ccc1O 2438942 IXIIAGGXNKJSIQ-QHCPKHFHSA-N 485.964 5.219 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3ccccc3OC)c2c1C 2622589 KCJZCCBLYLTWQU-UHFFFAOYSA-N 465.600 6.221 0 40 JKAB C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2623681 JXNFHCKYRWOWIN-GFCCVEGCSA-N 466.916 5.936 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1C 2634024 YGSXMGKAOQUHDA-IBGZPJMESA-N 472.614 5.806 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F 2654376 TUKACBOLWYFZPB-UHFFFAOYSA-N 489.910 5.732 0 40 JKAB Cc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc(Br)cc2)cc1 2718642 ZZOGXKVYZAIHLD-UHFFFAOYSA-N 459.409 6.388 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12 3213150 YAAWLXPAOBKNQF-UHFFFAOYSA-N 486.524 5.357 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2ccc(C(C)=O)cc2)cc1OC 3222510 MKKMCMXNCGNWTK-FOWTUZBSSA-N 467.525 5.411 0 40 JKAB COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)cc1 3251865 CASJHCXNGVOPIJ-UHFFFAOYSA-N 454.617 5.531 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)c1 3259985 OBTLROSYWOBAIK-UHFFFAOYSA-N 472.419 5.366 0 40 JKAB Cc1ccc(-c2csc3nc(SCC(=O)Nc4ccccc4C)n(-c4ccccc4)c(=O)c23)cc1 3267228 LXOOIWJOONIMCF-UHFFFAOYSA-N 497.645 6.462 0 40 JKAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cc(-c2ccco2)nc2ccccc12 3273685 DKADOESDVPJNEL-UHFFFAOYSA-N 466.566 5.762 0 40 JKAB COc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC(=O)Nc2cccc(Cl)c2)CCCC3)cc1 3281078 JNXXYMHTWXHVKY-UHFFFAOYSA-N 498.988 5.337 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccccc3OC(F)F)nc3ccccc3c2=O)c1 3283877 NYDBROPFYAWBRE-UHFFFAOYSA-N 481.524 5.335 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2nnc(-c3ccco3)n2-c2ccccc2)c2ccccc2)c1 3294760 PHSFZIXWQYGWSE-XMMPIXPASA-N 482.565 6.008 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)OCc1c(Cl)cccc1Cl 3320498 HXDMQIMTQJYUPG-OAQYLSRUSA-N 462.760 6.251 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@H](C)CCc3ccccc3)nnc2-c2ccccc2)cc1C 3320908 NLGIFUGSXSXONZ-JOCHJYFZSA-N 470.642 5.781 0 40 JKAB CCOC(=O)c1c(NC(=O)CSCc2ccc(Cl)cc2)sc(C)c1-c1ccccc1 3322879 FRNWLFFLGHQOTJ-UHFFFAOYSA-N 460.020 6.426 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCc3coc(-c4cccs4)n3)cc12 3339918 SGUMDFHCKNQIOH-UHFFFAOYSA-N 455.948 6.122 0 40 JKAB CSCCC(=O)Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 3340372 NHWAFLQGMZTRND-UHFFFAOYSA-N 453.611 6.715 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)c3ccc(OC(F)F)cc3)nnc2-c2ccccc2Cl)c1 3352313 JDOZWIBDLCXNHM-UHFFFAOYSA-N 499.970 6.781 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1 3352581 NVJCXUAFGWNMGY-UHFFFAOYSA-N 497.956 5.189 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc(-c2ccc(Br)cc2)nc2ccccc12 3408312 VKTSSFSDPQJWID-UHFFFAOYSA-N 479.399 6.563 0 40 JKAB CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4C)cc3Cl)CC2)cc1 4122895 VFRKTYMJPZWHRU-UHFFFAOYSA-N 492.019 5.652 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)n2-c2ccccc2)c(C)c1 6016938 OSRJPKASWJQUFO-UHFFFAOYSA-N 454.559 5.158 0 40 JKAB CC(C)(C)c1csc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)n1 6075555 DLOFUYDBPLEIBX-UHFFFAOYSA-N 475.064 6.497 0 40 JKAB CCc1cccc2c(SCC(=O)Nc3ccc(C)cc3Br)nc(-c3ccccc3)nc12 6860522 KMBISUYEPPDGMS-UHFFFAOYSA-N 492.442 6.661 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@@H](C(C)(C)C)C3 8432057 ZVCGFQXHBIXKCC-GOSISDBHSA-N 484.731 7.279 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@@H](C)O)cc4)c(Cl)c3N2)cc1 8711966 KRTZIHXNKOXAIQ-XWIAVFTESA-N 478.902 5.811 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(C)cc3C)CC2=O)c1 8758570 KFSALBLZXUNFOS-NRFANRHFSA-N 485.584 5.270 0 40 JKAB O[C@H](c1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Oc1ccc(Cl)cc1Cl 8762797 NQQCJZBZNFNXRN-GOSISDBHSA-N 483.100 7.588 0 40 JKAB CCCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Sc4ccccc4)cc3)=NN12 8767457 DUQNKOUEVOZOCF-MHZLTWQESA-N 469.654 6.583 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4cccc5ccccc45)c3)nc2c1 8831938 UNHOUKNUPSNCOI-UHFFFAOYSA-N 456.929 6.881 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(C)C 8832976 XQIVQILIFRJLRJ-UHFFFAOYSA-N 486.229 5.470 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)OCc1nnc(-c2ccccc2)o1 8883324 SUQBBYYQDYAQBR-BUHFOSPRSA-N 454.511 5.407 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 8895886 KHJUBLYJIMEGHT-UHFFFAOYSA-N 486.833 6.337 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(-c4ccccc4F)n3C3CC3)cs2)c1OC 8899003 SRGLZAFBIMWUMT-UHFFFAOYSA-N 468.579 5.852 0 40 JKAB COc1c(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc2ccccc2c1Br 8899016 MXLOJNNRXVSUFH-UHFFFAOYSA-N 489.394 7.140 0 40 JKAB CC(C)c1ccc2nc(NC(NC(=O)CCc3ccccc3)(C(F)(F)F)C(F)(F)F)sc2c1 9090028 QZDGREQWCWOAMP-UHFFFAOYSA-N 489.485 6.402 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(Cc3ccccc3)n2-c2cccc(C)c2)n1 9185054 FWLGIFLRISGYCV-UHFFFAOYSA-N 483.597 5.908 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)N1Cc1ccc2ccccc2c1 9233191 BKJJFABQYUHNJD-WGOQTCKBSA-N 485.992 7.309 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4ccccc4C)cc3)C2=O)cc1 9233250 VHDKHTKMNDWTSG-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)c3ccc(Cl)cc3Cl)o2)cc(OCC)c1OCC 9274760 VQZRBTAZEILBEZ-UHFFFAOYSA-N 466.321 5.492 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 9292365 YGMRUBDKZBFDMU-BJKOFHAPSA-N 476.964 6.005 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 9339746 NYJUHDXVDUNXEV-UHFFFAOYSA-N 478.392 6.385 0 40 JKAB COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)c1OC 9345086 BINZMMHSUCOSLR-RSXGOPAZSA-N 498.608 5.886 0 40 JKAB Cc1ccccc1C(=O)NCCn1cc(SCc2ccc(Br)cc2)c2ccccc21 9391833 UJZXUNCOWZTOQK-UHFFFAOYSA-N 479.443 6.435 0 40 JKAB O=C(Nc1nc2ccc3ccccc3c2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9404569 UKWXABAUHWLOEM-UHFFFAOYSA-N 499.617 5.843 0 40 JKAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCCC(C)C)c(OC)c1 9409255 OQQBNTJNHPXEPK-AREMUKBSSA-N 463.578 5.561 0 40 JKAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCCSc1ccccc1 9462704 HFYFILKXEZVQSH-JJIBRWJFSA-N 474.607 5.027 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9478081 PGOJCCLOAYVJFC-GOSISDBHSA-N 492.655 5.268 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C)c2C)cc1 9525800 RXBYDXCMISIXRP-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(F)c1 9584711 YZOCZRDRYGRXCZ-UHFFFAOYSA-N 458.518 5.278 0 40 JKAB C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(-c4ccccc4F)n3CCc3ccccc3)cc21 9609720 XLCCCEAQVGWBRK-KRWDZBQOSA-N 486.572 5.358 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)cc1 9906658 HFQWOZIVDNRWHE-KRWDZBQOSA-N 457.599 6.698 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3C)nc(N[C@H](C)C(=O)Nc3ccccc3F)n2)c(C)c1 10059970 KUYIKDHPZSIRLB-HXUWFJFHSA-N 499.594 6.171 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(O[C@H](C)CC)cc4)cc3)nc2c1 10119795 DTRZQXXECPEMTK-MRXNPFEDSA-N 493.401 7.249 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4cccc(Br)c4)ccc3o2)cc(OC)c1OC 10120164 WWCZCOMVCQWMTI-UHFFFAOYSA-N 483.318 5.535 0 40 JKAB CCc1ccc2nc(N(Cc3ccccn3)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1 10218433 ZMQLTFOIGRLHDE-UHFFFAOYSA-N 479.627 5.041 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccc(Cl)cc3)cc2C)cc1 10314298 FABDORQXVZLDLB-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CSc1ccc(-c2csc(NC(=O)CCn3c(-c4cccc(C)c4)n[nH]c3=S)n2)cc1 11423102 HILCBTIZROSRCB-UHFFFAOYSA-N 467.645 5.790 0 40 JKAB Cc1[nH]c(-n2nc(-c3cccs3)cc2NC(=O)CCc2ccccc2)nc(=O)c1Cc1ccccc1 11855488 HASCGJXUQSYXPC-UHFFFAOYSA-N 495.608 5.155 0 40 JKAB O=C(Oc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN23)cc1)c1ccccc1 11990366 CLUUHPSFYJUGHZ-BVAGGSTKSA-N 470.912 6.395 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c(OC)c1OC 12196380 OIOJIFFFYFYUJF-SBUREZEXSA-N 456.951 5.670 0 40 JKAB O=c1[nH]c(=S)n(CCc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N2 12376357 HAXPFOQGWJLGBU-UHFFFAOYSA-N 498.452 5.341 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)Cc1c[nH]c2ccccc12 12475409 OCCXZQFHOJGQEE-LJAQVGFWSA-N 483.612 5.831 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(F)cc2)cc1 12478538 QLZDQFVWQFZUEC-DEOSSOPVSA-N 450.510 5.264 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)nnc1-c1cccs1 12541540 RGBZTVQVPCNNAU-GOSISDBHSA-N 498.033 5.743 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)Nc1ccc(Cl)c(Cl)c1 12624121 OKPPAYDRGVVBML-UHFFFAOYSA-N 470.765 6.092 0 40 JKAB Cc1cccc(-c2nc(CC(=O)Nc3ccnn3Cc3ccc(Br)cc3)cs2)c1 12752021 SIHFFSDJSNZFSP-UHFFFAOYSA-N 467.392 5.307 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(Cc3ccc(F)cc3)C3CCCCC3)o2)c(OC)c1 12759153 HEGWVRALTLQIRN-UHFFFAOYSA-N 485.581 5.347 0 40 JKAB CN(Cc1ccc(Br)cc1)Cc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1 12871568 UTSKCSVYBPLIBX-UHFFFAOYSA-N 458.356 5.185 0 40 JKAB CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 12877006 YFNPVWRSYRXVRN-RAEVXBBGSA-N 485.709 5.303 0 40 JKAB biogenic Cc1ccc(NC(=O)[C@@H](Sc2nnc(-c3ccc4c(c3)OCO4)o2)c2ccccc2)cc1Cl 12997606 CONAPFOVLVHLFJ-NRFANRHFSA-N 479.945 5.899 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1ccccc1OC 13059882 OIDXOZSVUJFAGE-AMGIVPHBSA-N 458.558 5.525 0 40 JKAB CCc1sc2nc(SCC(=O)N(CC(C)C)CC(C)C)n(Cc3ccc(C)cc3)c(=O)c2c1C 13096504 VCALKYBSKYBIRE-UHFFFAOYSA-N 499.746 5.918 0 40 JKAB Cc1nc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)n(C2CCCC2)c1C 13097921 APIBNHPLHONEJL-UHFFFAOYSA-N 451.640 5.829 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1 13115454 CNUQHTDJJSCDQF-UHFFFAOYSA-N 480.571 5.516 0 40 JKAB Cc1ccc([C@H]2CC(c3cn(-c4ccccc4)nc3-c3ccccc3)=NN2C(=O)CCCC(=O)O)cc1 13126283 XSIPWVVMLNLUNR-HHHXNRCGSA-N 492.579 5.780 0 40 JKAB CCc1cccc(CC)c1/N=c1\scc(-c2ccc(Cl)s2)n1CCc1ccc(Cl)cc1 13134627 KIKPJYSLPLLOJU-FVDSYPCUSA-N 487.521 8.185 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500801 RIMFKTSVWZQURC-SANMLTNESA-N 496.615 5.316 0 40 JKAB Cc1sc2nc(COc3ccccc3)nc(NCCNC(=O)C34CC5CC(CC(C5)C3)C4)c2c1C 13510254 BUTKPAVCGZGHPA-UHFFFAOYSA-N 490.673 5.632 0 40 JKAB COc1ccc([C@@H](O)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)cc1OC 13597017 RLTJEKQEQDPJCD-MKQQWOLASA-N 489.593 5.842 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1C 13671836 XLOCPHCBOCAPLW-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13680595 MULQSDULGDPSGN-UHFFFAOYSA-N 477.413 5.327 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2CC)cc1 13871473 NEDTUJBXPBRYFM-QGZVFWFLSA-N 493.658 5.855 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c1C 14068959 XVTSCIYKNIENDG-QGZVFWFLSA-N 456.612 5.644 0 40 JKAB COc1ccc(Br)cc1CN(C)Cc1csc(CC(=O)Nc2cc(C)ccc2C)n1 14069685 GKXDHKWFQVEYPC-UHFFFAOYSA-N 488.451 5.344 0 40 JKAB FC(F)(F)CN(Cc1ccccc1)Cn1nc(-c2cccs2)n(C[C@H]2CCCO2)c1=S 14222563 KDZNFMQUAMGYOM-QGZVFWFLSA-N 468.570 5.344 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cccc3cc(O)ccc23)cc2ccccc2c1Br 14274850 HZTFMBQIOOZFTB-UHFFFAOYSA-N 481.371 5.597 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)c3)oc2c1 14275482 MDAKJCJDENMZAC-UHFFFAOYSA-N 490.799 6.890 0 40 JKAB CC(C)COc1ccc(Br)cc1C(=O)Nc1ccc(OCCOc2ccccc2)cc1 14666669 UMSKZUBHTYLGKB-UHFFFAOYSA-N 484.390 6.194 0 40 JKAB O=c1[nH]c2ccccc2n1CCCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F 15042033 HADNSVDTPAEBJY-UHFFFAOYSA-N 479.968 5.552 0 40 JKAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1ccccc1OCc1ccccc1Cl)CC(=O)N2 15083356 GHDXYHDVOIXUIP-KRWDZBQOSA-N 480.355 5.331 0 40 JKAB COc1cccc(C(=O)c2oc3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3c2C)c1 15729535 TXWUFTZNYVUDDH-UHFFFAOYSA-N 475.497 5.259 0 40 JKAB biogenic CCOC(=O)c1c(N[C@H](NC(=O)c2cccs2)C(=O)c2ccc(C)cc2)sc2c1CCCC2 16735293 DVFBSMQJDHLYFL-QFIPXVFZSA-N 482.627 5.224 0 40 JKAB CCn1c(S[C@H](C)C(=O)Nc2ccccc2Sc2ccccc2)nnc1-c1ccccc1OC 16863402 XQGHAQSSYPCMCP-GOSISDBHSA-N 490.654 6.244 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)o1)N1c2ccccc2SC[C@H]1c1ccccc1 17662110 KMDXDCAVLPYWSG-NRFANRHFSA-N 459.596 5.633 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@H]2C[C@@H](c3ccccc3)CC[C@H]2C1=O 17988511 PJYBQQQPUMLXDM-WPYKKVEZSA-N 472.972 5.974 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1 19165133 GYYMPQMUYCHTHP-UHFFFAOYSA-N 492.535 5.607 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc(OC)cc1 20457295 DITACWUKRNPIHL-NRFANRHFSA-N 458.967 5.031 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 20488686 BPJUQSDTQDCEKH-HSZRJFAPSA-N 456.539 5.039 0 40 JKAB CCOC(=O)c1nnc2c(-c3ccc(OC)cc3)c(CC)nn2c1CSc1ccc(C)cc1 20797723 IOGYYYBPHYXAOO-UHFFFAOYSA-N 462.575 5.140 0 40 JKAB Cc1csc2nc(CSc3ccccc3NC(=O)CSc3ccccc3)cc(=O)n12 20983173 GWZCMVIBLFPULC-UHFFFAOYSA-N 453.614 5.088 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc(C(=O)N(C)C)cc4)c23)cc1 21468260 GCLVRFMVWQKOCG-UHFFFAOYSA-N 462.600 5.099 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)ccc1OCc1c(Cl)cccc1Cl 22110300 WRHYJYDRXGNROB-UHFFFAOYSA-N 487.412 6.246 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cccc(OCc2ccccc2Cl)c1 22110821 YALBPVDELHXDKL-UHFFFAOYSA-N 452.967 5.592 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)[C@@H]3CCCN(c4ccc(C)cc4)C3)C3CCCC3)n2)cc1 22256191 MSVXEQSKYFXLSO-JOCHJYFZSA-N 474.605 5.241 0 40 JKAB CC(C)c1ccccc1N(C(=O)CN(C)S(=O)(=O)c1cccs1)c1nc2ccccc2s1 22400892 IASOXHBGJGJSIG-UHFFFAOYSA-N 485.656 5.467 0 40 JKAB COc1cc(-c2noc(-c3ccccc3NC(=O)/C=C/c3ccccc3)n2)cc(OC)c1OC 22461680 ZJQPTBJNWSFVAT-BUHFOSPRSA-N 457.486 5.081 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cccc(OCC(C)C)c3)cc2s1 22706919 FJIQUWYQCGWKDX-UHFFFAOYSA-N 470.620 5.197 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C(C)C)cc4)cc3n2)cc1 22743297 WXSYJRZLTQYASB-UHFFFAOYSA-N 485.657 6.322 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)COc4ccc(C)cc4)cc3n2)cc1 22745703 LJMUUUUJNPYKAZ-UHFFFAOYSA-N 487.629 5.272 0 40 JKAB O=C(/C=C/c1ccco1)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1 22818380 ISZANWSKKVKMJY-GQCTYLIASA-N 497.851 5.607 0 40 JKAB C[C@@H](NC(=S)Nc1cccc(F)c1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182442 GLFYGBMFPPBWIT-HXOBKFHXSA-N 472.630 5.265 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccc(Br)cc3)C2=O)cc1 26464692 MQSWGFWJRAAUFJ-DEDYPNTBSA-N 496.386 5.223 0 40 JKAB Cc1ccccc1C(=O)N(Cc1ccc(-c2cc(Cl)ccc2Cl)o1)[C@@H]1CCS(=O)(=O)C1 27664056 IZRGFLYMMCZBFZ-QGZVFWFLSA-N 478.397 5.391 0 40 JKAB CC(=O)N1CCc2cc(C(=O)[C@H](C)NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)ccc21 28654311 WRLFNFFZUCMLKI-DFBJGRDBSA-N 451.570 5.070 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1Cl)C(=O)N1CCc2ccccc21 32911094 KVWCYHYTUSSHJW-KRWDZBQOSA-N 476.001 5.168 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(F)cc4)cc3s2)cc1 33000472 MVPDNSKZECSDHT-UHFFFAOYSA-N 451.548 5.727 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1 33882043 MXJCWTGCBHPOIC-UHFFFAOYSA-N 491.012 6.538 0 40 JKAB CCc1ccc(-c2nc3cc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc3o2)cc1 34719278 XLQLDRYKKCRKCZ-UHFFFAOYSA-N 467.377 7.831 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 35271624 CUFMOEBXTWWTJR-UHFFFAOYSA-N 496.032 5.782 0 40 JKAB CN1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccc(C(C)(C)C)cc1)=N2 35397153 AHLRQFJRUKNSEY-UHFFFAOYSA-N 484.616 5.257 0 40 JKAB CC(C)(C)OC(=O)N1CCC(C)(N2CCC(C(=O)c3ccc(Br)cc3)CC2)CC1 36454985 TVDQSWAAZXWYMG-UHFFFAOYSA-N 465.432 5.133 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3ccc(Br)cc3)o2)cc1 39763452 DITNCGXTKIEGID-UHFFFAOYSA-N 493.317 5.012 0 40 JKAB COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@@H](c2ccc(Cl)cc2)[C@H]2CSCN21 43730806 RGTNNAVPXXMIQX-AXJZPPOTSA-N 497.041 5.229 0 40 JKAB CCOC(=O)c1c(N[C@@H]2OC(=O)c3ccccc32)sc(C(=O)Nc2ccccc2C)c1C 44827200 PBNAJWBPLJFTLU-OAQYLSRUSA-N 450.516 5.075 0 40 JKAB O=C(CSCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 44903692 RHLUFWIYNBHKFM-UHFFFAOYSA-N 464.971 5.152 0 40 JKAB COc1ccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cccc(Cl)c4C)c3)cc2)cc1 49421983 JPWGRSREEPMKSZ-UHFFFAOYSA-N 488.975 5.335 0 40 JKAB COc1ccc(-c2ccc(CN3CC[C@H](c4cc5nc(C)cc(C(F)(F)F)n5n4)C3)o2)cc1 57774777 BHFQJOFWZKBOIA-KRWDZBQOSA-N 456.468 5.315 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@@H]1c1ccc(OCc2ccccc2)cc1 59227897 QEOLZUFHAYPYFZ-XMMPIXPASA-N 472.932 5.110 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3oc(-c4nc(-c5ccc(C)cc5)no4)c(C)c3c2)cc1 64948483 HKKYZHMQGJPAMZ-UHFFFAOYSA-N 475.526 5.576 0 40 JKAB CCc1ccc(Cc2cnc(NC(=O)/C=C/c3cc4cc(Cl)cc(OC)c4o3)s2)cc1 67339474 JNOSJIVWKZZWSB-CMDGGOBGSA-N 452.963 6.356 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc3ccsc3c2=O)ccc1F 67673716 WPAHCTODMIAEFU-UHFFFAOYSA-N 494.400 5.932 0 40 JKAB CCC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@@H]1c1cn(-c2ccccc2)nc1-c1cccs1 89941540 CGECEWGFOKGIQV-HSZRJFAPSA-N 486.597 5.706 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1 145187877 UWGVWOPUGKDUBP-UHFFFAOYSA-N 489.852 5.287 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1cccc2ccccc12 214219174 ZSNYHEUUYRSNOD-JVWAILMASA-N 499.563 6.803 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1cccc2ccccc12 214383261 QYCKERJNTZUJGL-JVWAILMASA-N 499.563 6.803 0 40 JKAB CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)c(Br)c(Cl)c1O 222687575 PVQWDRHQUVOMGA-AFBMGJRZSA-N 482.831 5.581 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 222784371 ORPXEVYRKZEUMK-HSZRJFAPSA-N 479.448 5.793 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 222947163 PXHBFPIORCKBRD-INIZCTEOSA-N 467.462 5.808 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)cc1 223123744 ADQASLCVUHNTNG-RPWUZVMVSA-N 461.587 5.433 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 223306107 FLEWMNYHRLDGFO-SANMLTNESA-N 495.088 5.740 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 223375437 GVRSNEQJZVEAND-CQSZACIVSA-N 490.258 6.176 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(CC)cc1 223412106 MGAIEESYSRDWKE-QGZVFWFLSA-N 465.421 5.268 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccncc1 223507957 GAPMNWYVOVTKAC-PKTZIBPZSA-N 490.430 5.203 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 223652807 MUKKOBJGFIHGPA-DEOSSOPVSA-N 452.639 5.395 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 223793186 DDEGQHCUROXYKM-CLJLJLNGSA-N 487.650 6.710 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 224004120 HPUIIPPJHWDEIN-KRWDZBQOSA-N 477.432 5.411 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)ccc1NC(=O)C(C)C 224083566 VRMVKLFSQCLFJF-UIOOFZCWSA-N 487.673 5.915 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 224157866 KYCFJQYFUDPLOG-VWLOTQADSA-N 479.020 5.274 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224218979 QEAFHWFQRQHLLS-HHHXNRCGSA-N 456.630 5.401 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(C)cc1 224221381 SMYAZPVYBGKAGU-DQEYMECFSA-N 468.582 5.144 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224223617 FVQMEEWJLRRCNC-VWLOTQADSA-N 476.592 5.068 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccccc1C(C)C 224233814 HIZBDBSMHHGEKL-UHFFFAOYSA-N 462.565 5.499 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)cc1 224312582 ROTIUVPXVCGOAQ-SXOMAYOGSA-N 468.626 6.065 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(Br)cc1 224490915 CVELHADVHPMVGT-BWAGFHJFSA-N 483.435 5.002 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)c1 224544260 HHGTUIXZSDZHGS-RPWUZVMVSA-N 459.596 6.012 0 40 JKAB Cc1cc(OCC(=O)Nc2nnc(SCc3ccccc3)s2)cc(C)c1Br 224550136 WIAFIOODUPYSFJ-UHFFFAOYSA-N 464.410 5.227 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1)S(C)(=O)=O 224654819 NNYFHTQPNXNWLE-UHFFFAOYSA-N 499.636 5.508 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 224775524 XASRAFNKEIPAAH-JOCHJYFZSA-N 481.489 5.974 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224872515 FIRGBDYYDYSLEO-SANMLTNESA-N 479.020 5.192 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)ccc1Br 224935170 GTYBQUVKTFLYHP-NHCUHLMSSA-N 455.425 5.712 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225013147 YTLNCNAJDKENMV-IRXDYDNUSA-N 451.394 5.013 0 40 JKAB Fc1cc(Br)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)o1 225028445 QQDKYTGNUVXVCT-FGZHOGPDSA-N 486.410 6.158 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225032515 OLSAZAXZBJDQBD-RUZDIDTESA-N 487.109 6.469 0 40 JKAB CCn1c(=O)sc2cc(NC(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccccc4)cc3)ccc21 225076741 WXBFTNYIEZOZQH-VWLOTQADSA-N 489.622 5.109 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 225185104 CEBVESQNZFHRES-QFIPXVFZSA-N 489.454 5.087 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225309024 NPLRUNGEKUBCAE-HKBQPEDESA-N 496.695 6.243 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 225524240 YYPYSOKOHBZDPT-RUZDIDTESA-N 481.061 5.268 0 40 JKAB COc1ccc2c(c1)[C@H](NC(=O)C1CCN(Cc3ccc(Cl)cc3F)CC1)CC(C)(C)O2 225587392 AAUURLWZBIYUJE-JOCHJYFZSA-N 460.977 5.118 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1 225690764 RUBJHXBRDIRPMC-RRPNLBNLSA-N 487.673 5.698 0 40 JKAB CC(C)Oc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)c2ccccc12 225917853 FXXBGXTUZWKJJK-UHFFFAOYSA-N 495.444 6.013 0 40 JKAB COc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225920252 VNHKIFLSAFJQGO-UHFFFAOYSA-N 492.004 5.405 0 40 JKAB C[C@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225923201 WCDQJJGJCTZQND-AWEZNQCLSA-N 476.433 5.909 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(Cl)cc(N2CCCCCC2)n1 225981923 DLFIDBBETPSDJM-UHFFFAOYSA-N 478.493 5.962 0 40 JKAB CC(C)Cn1nc(-c2cc(OCc3ccccc3)ccc2OCC(=O)O)cc1-c1ccc(F)cc1 257271884 NAEVYDJTJPKRGW-UHFFFAOYSA-N 474.532 6.055 0 40 JKAB Cc1nn(C)c2ccc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)cc12 257315128 UZZYNXGONTWKRL-FQEVSTJZSA-N 478.518 5.982 0 40 JKAB Cc1ccc(COc2c(Cl)cc([C@H]3SCC(=O)N3c3ccc(Cl)cc3)cc2Cl)cc1 408557055 MRGPOIPBUBCDOT-HSZRJFAPSA-N 478.828 7.313 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1NC(=O)c1ccc(Cl)cc1 408558544 RVZJSFRWAYQMEC-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)c(C)c1 408590972 IFRQSVGEFXXBLV-UHFFFAOYSA-N 488.959 5.323 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(=O)(=O)c2ccccc2)c1C 408630297 RHNFTAGDXWPXDS-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB Cc1c(NC(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc(Br)c1Cl 408645948 MWLWYQRFCQANFL-SNVBAGLBSA-N 495.584 5.667 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC(C)=CC[C@H]2C1=O 408653453 PUUNYKBTBCQORO-XQBPLPMBSA-N 499.394 5.353 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)cc1C 408685538 QYLGIJXDGAAWSI-RAWLKHAVSA-N 498.582 5.952 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(OCc5ccccc5)cc4)cc3)C(=O)[C@@H]2C1 408686741 SRJYVTXXVVCVQV-CLJLJLNGSA-N 466.537 5.364 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408694608 KONXAPOFVDPIPH-HXUWFJFHSA-N 462.930 5.076 0 40 JKAB CCCc1sc(NC(=O)c2ccc(Cl)cc2Cl)nc1-c1ccc(Cl)c(Cl)c1 408824563 IGQVFKYVQONYLY-UHFFFAOYSA-N 460.213 7.629 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1)OCc1ccccc1 408998343 LNHGMKIUBYBOMP-NRFANRHFSA-N 487.781 5.579 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409004161 OKLHLDPWNQRQPD-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Br)cc2)nc2cc(-c3ccc(Br)cc3)nn12 409042911 LMHDZYKUBFJRHU-UHFFFAOYSA-N 497.112 6.607 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2F)C1=O 409062710 ZKPRTNYIYAYOGF-UNOMPAQXSA-N 464.356 6.004 0 40 JKAB Brc1ccc(COc2ccccc2CNc2ccc(Oc3ccccc3)cc2)cc1 409118208 PEOZWLMXCKILHT-UHFFFAOYSA-N 460.371 7.433 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2CNc2cc(C)ccc2C)cc1 409120896 WSLSABJQGSXDKD-UHFFFAOYSA-N 460.393 5.754 0 40 JKAB Cc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c(C)n1C1CCCC1 409122887 CEWDKOFCIJJODM-NDENLUEZSA-N 459.409 6.219 0 40 JKAB O=C1S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C(=O)N1CCOc1ccccc1 409124605 LCCXAFLQPZYXDO-OOAXWGSJSA-N 498.604 6.226 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(CC2CCCCC2)C1=O)Nc1ccccc1 409133098 QOMPQOQOQSEPFN-PXLXIMEGSA-N 450.560 5.321 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2cccc3ccccc23)cc1 409169286 WSNLIIQJEXTUHG-HKBQPEDESA-N 454.573 7.514 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3Cl)n2C)cc1Cl 409171780 GTNNTUIAQBRKCC-CYBMUJFWSA-N 451.379 5.301 0 40 JKAB Cc1ccc(OCc2ccc(C(=O)OCC(=O)c3ccc(OC(=O)c4ccc(C)cc4)cc3)cc2)cc1 409177801 ITSKOIXVTFNUCV-UHFFFAOYSA-N 494.543 6.141 0 40 JKAB CCOc1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1OC 409184674 ZCTAKYVEDVJBHH-SSEXGKCCSA-N 478.592 6.768 0 40 JKAB COc1ccc(C2=N/C(=C\c3ccc(OC(=O)/C=C/c4ccc(Cl)cc4)c(OC)c3)C(=O)O2)cc1 409194565 PRSFOLNDLCRWHI-BYHXYDORSA-N 489.911 5.321 0 40 JKAB O=C1N/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)N1Cc1ccccc1 409197599 JYOZHBHPLUDEOH-FYJGNVAPSA-N 453.325 5.665 0 40 JKAB O=C(COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1)Nc1ccc(F)cc1 409215787 FGJZGZZTUPSFGL-CIAFOILYSA-N 482.920 5.738 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1cccc(Cl)c1 409328069 YQEDPSAMTJJFJP-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB Cc1cc2nc3s/c(=C\c4ccc(OCc5ccc6ccccc6c5)cc4)c(=O)n3c2cc1C 409391134 HNHJJRGXQRKKBL-YUMHPJSZSA-N 462.574 5.806 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCN(C(C)C)C(C)C)cc3)CC2)c(C)c1 585272464 NMWQRILMECCOLY-SSEXGKCCSA-N 482.709 5.597 0 40 JKAB CCOc1ccccc1CN1CCC2(CCCCc3ccccc3OCCN(C(C)C)C2=O)CC1 643563495 AAGVKHNGMJYGKG-UHFFFAOYSA-N 478.677 5.710 0 40 JKAB O=C(CC1CC1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570855 UERJXWJKJIQZFA-UHFFFAOYSA-N 461.650 5.098 0 40 JKAB Cc1ccc(NC(=O)CN2CCCC(C)(C)COc3ccccc3Oc3ncccc3C2)cn1 643575589 MNYVDUGQEPINOB-UHFFFAOYSA-N 460.578 5.217 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)o2)cc1 687404 MIXBSXROWOPCHZ-UHFFFAOYSA-N 451.470 5.522 0 40 JKAB CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc12 834423 FJEHPFYJJIRPDL-UHFFFAOYSA-N 458.333 5.660 0 40 JKAB O=C(NCc1cccs1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865833 FKNSACSTOVJNFP-ZYHUDNBSSA-N 491.358 5.359 0 40 JKAB CN(CCc1ccccn1)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 866847 QOQNHGXNLTWABN-MJGOQNOKSA-N 498.336 5.560 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCc3ccccc3)c(=O)[nH]c12 875348 YEMFHUQXZGSZMS-UHFFFAOYSA-N 459.590 5.095 0 40 JKAB O=C(NC[C@@H]1CCCO1)[C@H](c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1 885879 JARWWLDFLXGFFO-HOFKKMOUSA-N 499.636 5.422 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 931844 XUKLPMDLFLFEBL-UHFFFAOYSA-N 461.587 5.536 0 40 JKAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1 979439 CHWDDCWAPXNCJP-VTSWADQVSA-N 463.533 5.021 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2C)nnc1-c1cccs1 1342535 NOBFGCJFVFTTTO-UHFFFAOYSA-N 495.605 5.457 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)Nc2ccc(Cl)cc2)c1 1353198 PAYZTDIJGSUTSC-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB Cc1sc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C 1355577 NQCHENKXBZOPDX-UHFFFAOYSA-N 494.060 6.377 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 1374161 DOGDXDBHHNXWKQ-HSZRJFAPSA-N 462.623 5.153 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccccc3Cl)o2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 1411694 ZEIIBHPOHSEEMV-DNTJNYDQSA-N 474.321 6.219 0 40 JKAB O=C(Nc1nc2cc(Cl)ccc2o1)c1ccc(C(=O)Nc2nc3cc(Cl)ccc3o2)cc1 1703254 ZBKTXXJYLABZCN-UHFFFAOYSA-N 467.268 5.780 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)OC(c2ccccc2)c2ccccc2)cc1 1703580 LNBAQSXZDSQUKY-UHFFFAOYSA-N 466.603 5.835 0 40 JKAB S=C(Nc1ccccc1)c1c(-c2ccccc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 1898705 HFTJYTUMTYFDRX-UHFFFAOYSA-N 482.052 7.852 0 40 JKAB Cc1sc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)nc1-c1ccccc1 1916434 LALJRENTIZQYCK-UHFFFAOYSA-N 459.409 6.196 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc4ccccc4c3)cc12 2061257 RGAQJAQZXQUJGA-UHFFFAOYSA-N 497.572 6.441 0 40 JKAB C=Cc1ccc(COc2ccc3c(=O)c(Oc4ccc(C(=O)OCCC)cc4)coc3c2)cc1 2097221 MXKRXXHQRSMXGP-UHFFFAOYSA-N 456.494 6.374 0 40 JKAB biogenic CCC[C@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 2112662 QEVXBZJTNQAORY-NRFANRHFSA-N 461.514 5.125 0 40 JKAB biogenic Cc1oc2cc(OC(=O)c3ccccc3Cl)ccc2c(=O)c1-c1ccc(Br)cc1 2201233 UODWTGFSQPBVLX-UHFFFAOYSA-N 469.718 6.404 0 40 JKAB biogenic CSC1=NC2=NC3=C([C@@H](c4ccccc4F)Oc4ccccc43)[C@@H](c3ccc(C)cc3)N2N1 2247784 HMAOLERWPLDRCG-DNQXCXABSA-N 456.546 5.629 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)cc2)N2NC(SC)=NC2=N3)cc1 2251849 YGLDGQVXRVCMMX-JWQCQUIFSA-N 484.581 5.199 0 40 JKAB CSc1nc2n(n1)[C@H](c1cccs1)C1=C(N2)c2ccccc2O[C@@H]1c1ccccc1Cl 2336800 PPGHRDKZBCWZPC-NHCUHLMSSA-N 465.003 6.275 0 40 JKAB COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1 2357801 HTLSOZUTFCFAIG-UHFFFAOYSA-N 464.616 5.276 0 40 JKAB Cc1cc(Cl)ccc1Oc1ncccc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 2381078 UIDCGKIFNSLEOK-UHFFFAOYSA-N 456.373 5.760 0 40 JKAB Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1Cc1ccc(Cl)cc1 2436651 DDSMPWNTNXUYJP-UHFFFAOYSA-N 483.380 5.355 0 40 JKAB COc1ccc2c(CC(=O)OCC(=O)Nc3cc4oc5ccccc5c4cc3OC)coc2c1 2618138 NYQGVGFGRQYXPJ-UHFFFAOYSA-N 459.454 5.074 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cc5c(s4)CC[C@H](C)C5)cc3)sc2c1 2629045 YDZWWZWBRJWYEW-HNNXBMFYSA-N 476.623 6.254 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2C)c1 2645375 KIHNWNUIQAIWGJ-UHFFFAOYSA-N 477.973 5.281 0 40 JKAB Cc1nn(-c2ccccc2C(F)(F)F)c2nc(-c3cc(F)c(Cl)cc3Cl)cc(C(=O)O)c12 2659320 FBFRDWWOIXEDPF-UHFFFAOYSA-N 484.236 6.559 0 40 JKAB O=C(CSc1nccc(-c2ccc(OC(F)F)cc2)n1)Nc1ccc(OC(F)F)cc1 2792062 FJRJQRGKUJDPOJ-UHFFFAOYSA-N 453.417 5.077 0 40 JKAB O=C1[C@@H](Cc2c[nH]c3ccccc23)N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N12 2964262 LMIRSSSIPZNHOL-HSZRJFAPSA-N 470.985 5.956 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4)cc3N2)cc1 3010942 AYJUKOLVNGUETQ-FUHWJXTLSA-N 450.848 5.458 0 40 JKAB O=C(Nc1ccc(OC(F)F)cc1)c1ccccc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 3187656 RZMKWDYICKFNRT-UHFFFAOYSA-N 486.418 5.360 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(SC(F)F)cc3s2)cc1 3208346 SWAYZPHPCIYEJD-UHFFFAOYSA-N 499.630 5.674 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C)c3C)c2)cc1 3262315 XRXKOFXCZSCFMY-UHFFFAOYSA-N 450.604 6.008 0 40 JKAB Cc1ccc(C)c(Sc2ccc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)cc2)c1 3534314 GGZGHZOBMWEUBB-UHFFFAOYSA-N 475.617 7.560 0 40 JKAB CC[C@H](c1nnc(SCC(=O)Nc2c(Cl)ccc(C)c2Cl)n1Cc1ccccc1)N(C)C 3551362 BPVSWHMDMSRQAQ-GOSISDBHSA-N 492.476 5.685 0 40 JKAB O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCN(c2cc(Cl)ccc2Cl)CC1 3626483 DARIADTXGGQNFZ-UHFFFAOYSA-N 453.435 5.552 0 40 JKAB COc1ccccc1OCC(=O)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3655401 PXAVDPJGMUTBCO-UHFFFAOYSA-N 480.314 5.452 0 40 JKAB COc1cc(C(c2c(O)ccc3ccccc23)c2c(O)ccc3ccccc23)cc(OC)c1OC 4276744 IKXMHCWCVGLADP-UHFFFAOYSA-N 466.533 6.610 0 40 JKAB C[C@H](c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1 6146507 WURMTYWJGXZFCH-QGZVFWFLSA-N 481.961 5.537 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6147197 KBTNHVVPICARJT-UHFFFAOYSA-N 476.529 5.458 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1C 6410248 NKAMUQGLCHBUPZ-NRFANRHFSA-N 455.627 5.783 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1-c1ccccc1 6444232 OSAFOFVTLQFJOG-UHFFFAOYSA-N 468.504 5.992 0 40 JKAB FC(F)(F)c1ccc(Cl)c(N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2)c1 8399036 IOHVUEXTMPAXAX-FQEVSTJZSA-N 479.727 7.477 0 40 JKAB COC(=O)c1c(C(C)(C)C)oc2c1cc(NS(=O)(=O)c1ccc(F)cc1)c1ccccc12 8439300 DYBONPXWHKXFLR-UHFFFAOYSA-N 455.507 5.610 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(c2ccc(Cl)cc2)C1=O)NCCc1ccccc1 8443689 QJYUNSJLTRPVAH-XQNSMLJCSA-N 492.984 5.319 0 40 JKAB Nc1c(C(=O)Nc2ccccc2Cl)sc2nc3c(c(C(F)(F)F)c12)CCCCCC3 8451264 HGMOWZRMOXOJKP-UHFFFAOYSA-N 453.917 6.462 0 40 JKAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21 8720366 GXQPZZCMRRJAFD-HSZRJFAPSA-N 496.080 5.193 0 40 JKAB COc1ccc(OCCCn2c([C@H]3CC(=O)N(c4cc(C)ccc4C)C3)nc3ccccc32)cc1 8753015 XNSDQYGRDBSZRD-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2)CN1c1ccc(Br)cc1 8753033 RKVFTLYICPMKSU-GOSISDBHSA-N 476.374 5.398 0 40 JKAB CCOc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](C)N3C2=O)cc1 8789916 HFEQVOOIAXJGHK-NSYGIPOTSA-N 494.551 5.273 0 40 JKAB biogenic COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl 8899150 IGSSHGBYMOEWJN-UHFFFAOYSA-N 482.150 7.369 0 40 JKAB COc1ccc(NC(=O)Cn2cnc3scc(-c4ccc5c(c4)CCCC5)c3c2=O)cc1Cl 8919552 HSIPLDXJRLHTSH-UHFFFAOYSA-N 479.989 5.305 0 40 JKAB CCC(=O)N(CC[C@@]1(c2ccccc2OC)CCO[C@H](C(C)C)C1)Cc1ccc(OC)cc1 9033833 LGWPJNZZBJLUFL-XTEPFMGCSA-N 453.623 5.606 0 40 JKAB biogenic CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2ccco2)cc1 9075888 VKRQNSWMFGCCKV-QFIPXVFZSA-N 498.004 5.253 0 40 JKAB C[C@H]1c2cc3c(cc2CCN1CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)OCCCO3 9128824 NYELNXXHAODJRO-ZDUSSCGKSA-N 454.876 5.078 0 40 JKAB COc1ccc([C@H]2C(=O)N(c3c(C)cccc3C)CC(=O)N2c2ccc(Br)cc2)cc1 9129829 ZBGMYYBCYDWEBZ-DEOSSOPVSA-N 479.374 5.196 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccc6ccccc6c5O)nc4c32)cc1 9210147 AJJKZYIALGDQOH-XMMPIXPASA-N 488.503 5.650 0 40 JKAB O=C(NCc1ccccc1)c1cccc(OCC(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 9365812 UTKWGWVTRMSRFD-UHFFFAOYSA-N 485.609 5.011 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3cccc(OC)c3OC)C2)cc1OC 9369989 MZHSXCZATOXWCG-NRFANRHFSA-N 480.948 5.366 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)cc1OC 9408903 RYMCIWZCEDYSAZ-XHCCPWGMSA-N 491.588 5.084 0 40 JKAB COc1ccc(Oc2c(-c3ccc(OCc4c(F)cccc4Cl)cc3O)n[nH]c2C)cc1 9410017 SIZMMOQOTGHWKW-UHFFFAOYSA-N 454.885 6.263 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O 9425451 IPBQLNHFSXTNME-UHFFFAOYSA-N 486.449 6.425 0 40 JKAB COCCn1c(SCc2nc(-c3cccc(Cl)c3)no2)nnc1-c1ccc(Cl)cc1 9465277 HOHLLOYSAVAFSY-UHFFFAOYSA-N 462.362 5.241 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1 9512844 FWEOYBLQEZFTPE-MRXNPFEDSA-N 478.643 5.433 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)c1 9578053 GLYHLVSSHXNRPB-UHFFFAOYSA-N 484.628 5.385 0 40 JKAB CC(C)CC(=O)Nc1ccc(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 9591034 RLAMFJVUVFRSCV-UHFFFAOYSA-N 463.534 5.132 0 40 JKAB COc1ccc(Cc2nnc3n2N=C(c2ccc(-c4cc(Cl)ccc4Cl)o2)CS3)cc1 9594011 MEGFSWALRDRGAQ-UHFFFAOYSA-N 471.369 5.802 0 40 JKAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 9596586 MSMOPSLPWCXKDE-UHFFFAOYSA-N 470.451 6.144 0 40 JKAB O=C(CSC1=NC2(CCCC2)N=C1c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 9599185 QHSAAEWIYQPOOC-UHFFFAOYSA-N 466.821 6.490 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)cc1 9646001 WZUDQCAVTKHXSB-UHFFFAOYSA-N 460.559 5.218 0 40 JKAB COc1ccc(-c2[nH]c(-c3ccc(C)cc3)nc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 9674204 UIBCSUKIWUNRFS-UHFFFAOYSA-N 473.554 5.520 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(Cl)cc2)cc1 9679572 PBNGNLBEGSUTFF-QFIPXVFZSA-N 463.946 5.718 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc32)cc1 9738547 QPGICGIKJYERQU-UHFFFAOYSA-N 474.504 5.408 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9748465 OALRFCDGSUWTLF-ZDUSSCGKSA-N 482.997 5.003 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CCCOC(C)C 9752034 XADPJNKUIKQDFM-UHFFFAOYSA-N 495.601 5.087 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cs1 9765016 YVCHTHWWMCFHSK-JKIKYLSZSA-N 488.638 5.857 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3ccc(C)cc3)c(OCC)c2)cc1 9849603 XYXPUSVHUFKLKQ-UHFFFAOYSA-N 470.407 6.746 0 40 JKAB CCOc1cc(C(=O)CCC(=O)OCc2csc(-c3ccc(OCC)c(OC)c3)n2)ccc1O 9882344 LIZQRGWSADSKRH-UHFFFAOYSA-N 485.558 5.028 0 40 JKAB Cc1csc(SCc2c(C(=O)N(C)Cc3ccc4c(c3)OCO4)oc3ccccc23)n1 9885539 VYEGVRINHALPGD-UHFFFAOYSA-N 452.557 5.491 0 40 JKAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCCC2)cc1 9892413 JRXIHRLNVGSOMI-XMMPIXPASA-N 463.578 5.283 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1OC 9972807 UZFDMQNJILGOKH-KAQJVSAMSA-N 497.762 5.499 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c(C)n1C[C@H]1CCCO1 10014971 HNRZNPZKVPOBPN-HXUWFJFHSA-N 468.623 5.616 0 40 JKAB Cc1cc(NC(=O)C2CC2)sc1C(=O)Nc1nc(-c2ccc(OC(F)F)cc2)c(C)s1 10957680 WAOHATOGRDQKHJ-UHFFFAOYSA-N 463.531 5.691 0 40 JKAB CC(C)CCOc1ccc(C(=O)NC(=S)NCCC2=CCCCC2)cc1Br 12137320 NQBYUCYUCJOPAL-UHFFFAOYSA-N 453.446 5.369 0 40 JKAB COc1ccc([C@H]2Cc3cc(C(=O)Nc4ncc(Cc5ccc(C)cc5)s4)ccc3C(=O)O2)cc1 12274138 FKKDIROBGPUVJT-RUZDIDTESA-N 484.577 5.757 0 40 JKAB O=S(=O)(c1ccccc1)c1cnn(-c2ccc(Cl)c(Cl)c2Cl)c1-c1ccc(Cl)cc1 12338617 WGOPDWXVGLQEAJ-UHFFFAOYSA-N 498.218 6.986 0 40 JKAB O=C(/C(=C/c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1 12561703 HOOIQYWNUNQELQ-UQRQXUALSA-N 476.595 6.378 0 40 JKAB CC[C@H]1CCCCN1C(=O)COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 12570712 SYOPEDNZIVTILG-VWLOTQADSA-N 478.592 6.517 0 40 JKAB Cc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H](C)CCCC(C)C)nnc23)c1C 12609522 QDTYJKBPXVUUOU-IBGZPJMESA-N 491.661 5.073 0 40 JKAB COC(=O)c1ccc(COc2ccc(/C=C(\CC(=O)O)c3nc4ccccc4s3)cc2)cc1 12659633 QZHWFJAFLDPYJN-XSFVSMFZSA-N 459.523 5.677 0 40 JKAB CCCOc1ccc(CO[C@H]2[C@@H]([C@@H]3COC4(CCCCC4)O3)O[C@@H]3OC4(CCCCC4)O[C@H]23)cc1 12660486 ZFKJNPPBFIGDKY-NQUGZWMISA-N 488.621 5.237 0 40 JKAB biogenic CC[C@H](CNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1 12809711 LBBQYNAUSIEHJY-QGZVFWFLSA-N 482.005 5.093 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCc1ncc(-c2ccccc2)o1 12977017 KNZLNPWMSLGNQD-UHFFFAOYSA-N 465.859 5.044 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](Sc1nnc(C2CC2)n1C1CC1)c1ccccc1 13117151 DHCTUJSIUIQZJF-IBGZPJMESA-N 492.954 6.635 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)cc2C)c1 13497997 RZJSSFPIQSJWGG-HHHXNRCGSA-N 476.642 5.749 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)cc1 13498295 PUUBNGMEQQJNNS-AREMUKBSSA-N 464.606 5.567 0 40 JKAB Cc1cc2cc(CN(C3CCCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498880 CYZNENRUFNUIHX-RUZDIDTESA-N 462.642 5.388 0 40 JKAB CCOc1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 13502311 RHLGWIHQULMSNQ-SANMLTNESA-N 475.564 5.456 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(N(CC)S(=O)(=O)c3ccc(SC)cc3)cc2)c1 13670477 XDOVJRMJCHWMKA-UHFFFAOYSA-N 498.626 5.053 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)Oc1ccccc1Cl 13870806 UXOGWIUFKNEBDA-CYBMUJFWSA-N 451.379 5.476 0 40 JKAB O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)NC[C@H](c1ccc(F)cc1)N1CCOCC1 14080735 BOBVIQDFNICPIR-AREMUKBSSA-N 499.586 5.270 0 40 JKAB Cc1nc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)ccc1Br 14275595 JWPDDMPGHJZTRE-UHFFFAOYSA-N 485.190 5.846 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cccc2c(Cl)cccc12 14291017 ZGMCVYDDLWCZNU-UHFFFAOYSA-N 494.378 5.954 0 40 JKAB O=C(OCc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2)c1cc(Cl)ccc1Cl 14360636 YCQQWTJNBYHRJD-JOCHJYFZSA-N 494.168 6.721 0 40 JKAB COc1ccc(Br)c(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c1 14792596 WYFAIDCSJJSWRD-HNNXBMFYSA-N 453.336 5.201 0 40 JKAB COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c(OC)c1 16042902 MMZCJIUBMRKRDI-WCZLXXBBSA-N 463.618 5.735 0 40 JKAB biogenic,in-vitro Cc1ccc(-c2nnc(-c3ccc(C(=O)O[C@@H](C)c4nnc(-c5ccccc5)o4)cc3)o2)cc1 16288230 WVCTWYGMUOJUQG-KRWDZBQOSA-N 452.470 5.680 0 40 JKAB O=C(NCc1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1 16449593 WRKGDWOSJWXIHJ-UHFFFAOYSA-N 498.197 7.266 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 16750326 VQTSCPVRGLJTAK-AREMUKBSSA-N 469.537 5.378 0 40 JKAB Cc1ccccc1-n1c(COc2ccc(Cl)cc2Cl)nn(CC(=O)c2ccccc2)c1=S 16768882 NZEHIYLIRVXNNX-UHFFFAOYSA-N 484.408 6.480 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c(-c4ccc(C)cc4)csc3c(=O)n2CC)cc1 16846749 HUOFZBKZDAMBQD-UHFFFAOYSA-N 479.627 5.583 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 16936967 AVLNFTUVECYUBQ-HNNXBMFYSA-N 483.977 5.209 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21 20048891 CHSKLSTZECKAOE-QHCPKHFHSA-N 489.424 5.383 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1ccc(OC)c(COc2ccc(Cl)cc2Cl)c1 20112065 LSJSSUDZFWEASB-RUZDIDTESA-N 483.395 6.306 0 40 JKAB biogenic Cc1cc(C)c(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 20448763 ATLWTORZEQTSQT-GOSISDBHSA-N 469.006 5.657 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C)cc4Cl)cc3)CC2)cc1 20528969 CTMGUKRJNDFFTE-UHFFFAOYSA-N 461.993 5.426 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(N2CCCCC2)c(Cl)c1 21595967 IDRKREPUPXRKQY-UHFFFAOYSA-N 451.792 5.889 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2cccc(Cl)c2)cc1 22275961 BHYACCDAVDJKNS-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](CC)c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 22319238 GSQLLQKNVKLBKM-RUZDIDTESA-N 480.630 5.029 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)c2ccccc2C)cc1 22430165 AGBLVCCAIXNUTE-PMERELPUSA-N 498.648 5.713 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 22504961 KPOMGFONBQSROK-UHFFFAOYSA-N 476.385 5.779 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cc(C)cc(C)c2)ccc1-c1cc2ccccc2oc1=O 22565352 RHIFSOHSTDRQNK-UHFFFAOYSA-N 458.539 5.212 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=S)NC(=O)c2cc3ccccc3cc2OC)cc1 22820610 CVQDBJNASJINSP-UHFFFAOYSA-N 499.592 5.142 0 40 JKAB c1ccc2c(c1)Cc1cc(Nc3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)ccc1-2 25393792 JZVDQBPKKZJCOA-UHFFFAOYSA-N 468.626 5.717 0 40 JKAB CCCCCOc1ccc(/C=c2\sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1OCC 26531709 UWMWMMZRGIKCHJ-KQWNVCNZSA-N 489.597 5.388 0 40 JKAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c(C)c2cc1Cl 27990633 WAXXEDHSUUQLES-UHFFFAOYSA-N 461.952 5.213 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccc(Cl)cc3)c(C(=O)Nc3ccccc3F)n2)cc1 28292403 PJQXNECJDJQLSG-UHFFFAOYSA-N 496.032 7.273 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 30866536 VEVWEVZPWOUJTL-DEOSSOPVSA-N 466.603 5.517 0 40 JKAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(OCc4cccc(C)c4)ccc4ccccc34)C2=O)o1 35080144 SHEVCNJKXVZTSC-IWIPYMOSSA-N 496.519 5.200 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)CC1 40007829 CETVFTFKTKQLKC-XMMPIXPASA-N 477.029 6.072 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCc3ccc(Cl)cc3)nc3ccsc3c2=O)cc1C 57428556 VFBHPCXNVHXHKZ-UHFFFAOYSA-N 470.019 5.126 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)c1 57488107 MQTUYTCDACCSIE-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCc4c(Cl)cccc4Cl)sc3c2)cc1 59461282 FVXONMPIYRSDRK-UHFFFAOYSA-N 459.423 7.456 0 40 JKAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(Cl)cc5)oc4C)ccn3n2)cc1 64977445 MSAQMXYAZYLFMX-UHFFFAOYSA-N 460.921 5.227 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985487 PUBVOWPAPYUZKT-DEOSSOPVSA-N 478.614 5.196 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)Nc1nc2ccccc2s1 67689421 ZNGQYAFBSPCKTI-UHFFFAOYSA-N 493.013 5.439 0 40 JKAB CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1[C@]1(C)CC[C@H]3c4ccc(OC)cc4CC[C@@H]3[C@@H]1C2 96115660 JCFVUQKPWFHZHI-LLIWRNBMSA-N 495.685 6.488 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(F)cc3)c2c1 101148039 MBKRIIPHZRWGKI-UHFFFAOYSA-N 456.926 6.002 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=S)Nc3cccc(Cl)c3)C2=O)cc1 102834408 FAWSERFHGAZDHK-HSZRJFAPSA-N 478.017 5.222 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2CNc2ccc(Cl)cc2Cl)cc1 106974639 WYBQFBPJNJCGGP-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB C[C@H](Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)C(=O)N1[C@@H](C)CCC[C@H]1C 108940503 OLAQWNMWPWXITQ-XQQFMLRXSA-N 460.547 5.450 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222551625 SEQRIBNLDSYDRB-NDEPHWFRSA-N 488.697 5.808 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222576556 PRCDGGGKDHUWGS-NDEPHWFRSA-N 486.656 5.403 0 40 JKAB O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 223346346 TWDURTAQFOICNK-UHFFFAOYSA-N 482.668 5.620 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 223348663 MVIQUVHRKBFQQK-SVEHJYQDSA-N 486.656 5.709 0 40 JKAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223429028 GNTWDHCARCTDDB-AREMUKBSSA-N 483.439 6.222 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1Cl 223453115 QVGXZADROWZZCA-PKTZIBPZSA-N 463.969 5.233 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 223479023 AHWURPKFSVFLPF-AJTFRIOCSA-N 493.047 5.582 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccncc1 223513731 ZCIRBOYLJBYGFT-GOTSBHOMSA-N 481.408 6.216 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 223647717 YXRSGPKZQDZKGH-FQRUVTKNSA-N 497.010 5.413 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1 223785238 IKEUCQFHOGVMRD-OALUTQOASA-N 460.422 5.481 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cn2)cc1 223788496 SYEOAOTWZRBLRN-LOSJGSFVSA-N 455.587 5.152 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1 223921656 ITMKYXBHOAMGSZ-GOSISDBHSA-N 477.468 5.016 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)cc2)cc1 223930718 FWGKKBBEKHTKHC-UHFFFAOYSA-N 456.523 5.948 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 224378631 DQKKXHGYLXJQKE-DQEYMECFSA-N 474.033 6.221 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224394547 IZMJBHPPNAINLI-GOSISDBHSA-N 492.230 5.623 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 224513474 OBYIHZMGHMTOCU-NRFANRHFSA-N 467.462 5.479 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1ccccc1C(C)C 224571642 JBVSNXRFGVGPFL-UHFFFAOYSA-N 483.992 6.711 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccnc2)N1c1ccc(Oc2ccccc2)cc1 224626817 ZLRPRTZWPMNUMC-IZLXSDGUSA-N 489.604 6.237 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1COc1ccc2ccccc2c1 224644008 LZGPGEPJPHVDCK-UHFFFAOYSA-N 454.526 6.028 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 224727060 YONNGDSKSPAUSF-DEOSSOPVSA-N 459.030 5.387 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NCC(C)C)cc1OCC 224767872 KXKURECLNYVVKS-DEOSSOPVSA-N 486.628 5.135 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 224867195 SDHYBNDKWSRAFQ-QHCPKHFHSA-N 479.448 5.732 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 224900693 XTYONKYAUKMJPM-XMMPIXPASA-N 482.983 5.023 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1 224907393 IVTSNDNOARSEED-JWQCQUIFSA-N 458.562 5.506 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2C)cc1C 224911693 LSKJWZXFNYMLTR-UHFFFAOYSA-N 463.603 5.265 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224980049 DIPPGVNENXMVOI-HXUWFJFHSA-N 473.082 5.482 0 40 JKAB CCC1(CC)C[C@H](NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c2ccccc2O1 225097409 BSZVUROZUQKOGY-FQEVSTJZSA-N 476.664 5.364 0 40 JKAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1 225185817 UVQYTPWVXJHUJE-FQEVSTJZSA-N 464.653 5.077 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225207351 DNWQRVRAGLJJOU-HHHXNRCGSA-N 480.668 6.312 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 225315602 MPJMDNVFAOTRAL-SJORKVTESA-N 497.488 5.567 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 225616546 KIBUAOKEJKCWSY-FDDCHVKYSA-N 477.070 5.304 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc(OCc3ccccc3Cl)c2)cc1 225777805 WJPOWEZZRXPXHW-UHFFFAOYSA-N 472.994 5.202 0 40 JKAB Cc1ccc([C@H](NC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)c2ccccc2)cc1 225876147 YORFVXNXJYRREN-MIKFSWKUSA-N 466.606 6.042 0 40 JKAB O=C(COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12)Nc1ccc(Cl)cc1 245225667 BWWBGYHILIMMNK-DOXFFDEWSA-N 499.057 5.760 0 40 JKAB O=C1[C@@H]2[C@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5Cl)[C@@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1 247752962 UKVDKEJGRSWNGK-VXQXKNFASA-N 477.347 5.321 0 40 JKAB C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(-c3ccccc3F)c1)C[C@]2(C)NC(=O)Cc1ccc(F)cc1 257230065 GAQFSFZUBBPHQK-XIPDANQHSA-N 489.606 7.016 0 40 JKAB O=C(C[C@H]1CN(C(=O)Cc2cccc(Cl)c2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1 257280838 OMPICQRMJACAID-RDPSFJRHSA-N 489.443 5.235 0 40 JKAB O=C(N1CCC[C@H](Cc2ccc3[nH]ncc3c2)CC1)C1(c2ccc(Cl)cc2)CCOCC1 257331605 XTOIUCYSJSBZFP-IBGZPJMESA-N 451.998 5.136 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 408535298 VSQGNABTMMEPSU-LBPRGKRZSA-N 481.323 5.052 0 40 JKAB COc1cc(C(=O)Nc2cccc(C)c2C)cc(Br)c1OCc1ccc(C)cc1 408552606 KFOQLUAKDVUGLJ-UHFFFAOYSA-N 454.364 6.214 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408592290 JVMAVQNJBDLZAY-FQEVSTJZSA-N 497.831 5.484 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCc2ccccc2Cl)c(Br)c1 408612528 SBQUIIIIQALDET-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1cccc2ccccc12 408617739 IZFSXKJUEQENAQ-UHFFFAOYSA-N 492.984 5.129 0 40 JKAB CCc1nnc(S/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)O)o1 408633414 YGLAXEHCVICUIC-MFOYZWKCSA-N 451.331 5.736 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5cccc(C)c5)cc4)c3)C(=O)[C@@H]2C1 408682168 KDUFUNMLUUCZCA-CLJLJLNGSA-N 466.537 5.885 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)OCC(=O)c2ccccc2)nc1-c1cccc(Cl)c1 408697874 MDHIXEWYCMVREN-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(F)cc3)n2)c1C 408698550 NZHJLINEOFKHQB-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2-c2ccc(-c3ccccc3)cc2)cc1 408724108 FLQZRZQJSXYGFO-UHFFFAOYSA-N 498.413 8.074 0 40 JKAB CN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O 408840602 DPFDWBPERLOHEA-APSNUPSMSA-N 473.175 6.001 0 40 JKAB CC(C)(C)c1ccc(OC(=O)c2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1 408979742 RYDZJKYPNVTKJM-UHFFFAOYSA-N 460.537 6.271 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1Cl 409008369 XMVOPBGGLFDFMT-LLVKDONJSA-N 472.781 6.209 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)ccc1OCc1cccc(F)c1 409053009 VXKOAHGOIVSIAM-IWIPYMOSSA-N 497.519 5.668 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3F)c(Cl)c2)C(=O)N1CCOc1ccccc1 409054824 VQZJHBUHUBVION-HAHDFKILSA-N 483.948 6.173 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1 409108936 ZPIRZORJRQGMOJ-HZPDHXFCSA-N 458.990 5.608 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n(-c3ccccc3)c(=O)c2c1C 409114753 JEDFWVABFMUPAE-CALCHBBNSA-N 469.676 5.590 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409127382 PRJYLVRTKKHJER-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)N1CCCCC1 409136782 ZMKRYEHCKYZWRZ-HMAPJEAMSA-N 479.989 5.548 0 40 JKAB COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)cc1 409168455 RLUDNLNMTSEUOK-PWPLQYRGSA-N 452.598 5.964 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 409180961 ZRQFIOLWXSGPLB-UHFFFAOYSA-N 485.414 5.212 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O 409202655 SOXOZKYOHGQQEY-DEDYPNTBSA-N 459.951 5.299 0 40 JKAB Cn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1cc2cc(Br)ccc2o1 409348373 OZLVDHWJWUDNLO-UHFFFAOYSA-N 469.191 6.590 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3cc(Cl)ccc3OCc3cccc(Cl)c3)C2=O)c1 409361805 FBFJUHRVSRAFFT-YDZHTSKRSA-N 484.404 7.117 0 40 JKAB Cc1c(Br)ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)c1C 409362365 UKEYKKMKBUMXPY-UHFFFAOYSA-N 497.212 5.609 0 40 JKAB O=C(O)c1cnc(N2CCC[C@H]2c2ccc(Cl)cc2)nc1CCc1ccccc1Br 585266727 OUMJAJJXQOGKDY-NRFANRHFSA-N 486.797 5.717 0 40 JKAB COC(=O)Cc1c(-c2ccc(Cl)cc2)oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c12 604404698 JESZUSAHCJLWNK-UHFFFAOYSA-N 460.869 5.948 0 40 JKAB biogenic CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCC(C)C)ccc21 643570819 LYGJMPRLFJQIPQ-UHFFFAOYSA-N 464.654 5.177 0 40 JKAB CCOC(=O)CN1C(c2ccccc2OC)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1 1531862469 NCLULIGHOYIPBU-DEOSSOPVSA-N 479.374 5.504 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@@H]3c3ccnc(-c4ccc(Cl)cc4)n3)CCOCC2)c1 2037846181 UCZGKYAXGMKPCV-XMMPIXPASA-N 461.993 5.517 0 40 JKAB NC(=O)c1cccc(-c2cccc([C@@H]3CCCN(C(=O)C4(c5ccc(F)cc5)CCCC4)C3)n2)c1 2037846433 XKXGWCCTJHNVOM-JOCHJYFZSA-N 471.576 5.205 0 40 JKAB COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)cc1OC 675318 OAOWSSYOZINMAP-CRAIPNDOSA-N 494.901 5.775 0 40 JKAB COc1cc(NC(=O)COc2ccc(Cl)cc2Cl)ccc1NC(=O)c1cc2ccccc2o1 677853 IQFCJHOZCSEGLT-UHFFFAOYSA-N 485.323 6.018 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 884429 LWHCRTGQIWQPRT-UHFFFAOYSA-N 477.611 5.084 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cc(Cl)ccc1Cl 901328 OLQVDRRSXSUXTC-UHFFFAOYSA-N 464.321 6.262 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(Cc1cccs1)C(=O)Cc1cccs1 922460 UYEXBQIHHPVEEZ-JOCHJYFZSA-N 458.674 5.633 0 40 JKAB O=C(Nc1cccc(Cl)c1)N(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 1339772 TZGQZOMIWMXFMK-UHFFFAOYSA-N 479.005 5.751 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 1409920 KWHSVCHWPHPIIE-GDLZYMKVSA-N 478.548 5.367 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1-c1cccc(C)c1)C1(CCCC1)Cc1ccccc1-2 1825645 FHDQATGBMQBSNG-UHFFFAOYSA-N 458.671 7.248 0 40 JKAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1ncnc2sc3c(c12)CCCC3 1895373 QXWYZWCPTUVGJC-UHFFFAOYSA-N 495.651 5.816 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CN1CCC(C)CC1 2083418 QFSLIMOTNGQKJL-HHHXNRCGSA-N 452.642 6.685 0 40 JKAB COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1sc2ccccc2c1Cl 2085970 UZIOHFCOBJNMBH-UHFFFAOYSA-N 490.096 7.978 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc2c1CC[C@@H](C)C2 2093199 XGMCHKAQPIHOPM-YSKGHYERSA-N 452.403 6.397 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1ccc(OC)c(Cn2nc(C)c(Br)c2C)c1 2119030 OZGLKHKJHYJQCW-XMMPIXPASA-N 495.421 5.044 0 40 JKAB biogenic CC(=O)Oc1ccc(C(C)(C)c2ccc(OC(C)=O)c(C(C)(C)c3ccc(OC(C)=O)cc3)c2)cc1 2125182 OUWTVZQYSNCDMO-UHFFFAOYSA-N 488.580 6.114 0 40 JKAB O=C(NN1C(=O)c2ccccc2N[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Br)cc1 2191021 GGSBOBQBTSYMAP-LJQANCHMSA-N 491.172 5.667 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@H](CCC)NC(=O)OCc3ccccc3)c(Cl)cc12 2263847 FEDWNZNXQYZGGL-FQEVSTJZSA-N 471.937 5.399 0 40 JKAB CN(C)CC1=C(c2ccccc2)N(Nc2ccccc2)C[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 2270739 COEQIRLCQCRSGI-CONSDPRKSA-N 487.647 6.585 0 40 JKAB CCCCn1c(NC(=O)c2ccco2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 2281237 UXNQJMXUSJNCBE-UHFFFAOYSA-N 474.542 5.063 0 40 JKAB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 2321984 APUQBEMQSDNHQD-UHFFFAOYSA-N 479.437 5.244 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)c1 2437596 SSQBVBFWDPXDDZ-UHFFFAOYSA-N 450.922 6.541 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 2445288 RCPIJJLBBHCCBF-QFIPXVFZSA-N 488.952 6.123 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccccc2)cc1 2450860 BORVLSUCVUFALQ-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB FC(F)(F)c1ccc(N2CCOCC2)c(NC(=S)Nc2cccc(Cl)c2Cl)c1 2532761 QSJSLXHCIIGFBJ-UHFFFAOYSA-N 450.313 5.658 0 40 JKAB C[C@@H](Sc1ncnc2scc(-c3ccc(Cl)cc3)c12)C(=O)Nc1cccc(C(F)(F)F)c1 2647439 KRYIVMKCXHXJJT-GFCCVEGCSA-N 493.963 7.150 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2703887 FJJRDSGPRRJPKZ-QFIPXVFZSA-N 460.555 5.632 0 40 JKAB O=C(Nc1nc2ccccc2s1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2740736 AIWOGPDEVRNGFO-UHFFFAOYSA-N 460.356 6.526 0 40 JKAB Fc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3ncnn32)cc1Br 2915980 AGMNYTBVVXNVSK-HZPDHXFCSA-N 452.125 5.089 0 40 JKAB CN(C(=S)Oc1ccc(C(=O)Nc2ccccc2Br)cc1)c1ccc2ccccc2c1 3057181 OQBRNWATSKADIX-UHFFFAOYSA-N 491.410 6.655 0 40 JKAB COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Sc1cccc(C(F)(F)F)c1 3133179 LFBOIHCYCXDNLM-UHFFFAOYSA-N 477.360 7.254 0 40 JKAB Cc1cccc(OP(=O)(Nc2ccc(SC(F)(F)F)cc2)Oc2cccc(C)c2)c1 3185515 CIBPBUZOCQKARI-UHFFFAOYSA-N 453.422 7.593 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 3201906 ASMNBAJVIUYTGZ-AWEZNQCLSA-N 494.922 5.751 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1ccc(N2CCCCC2)cc1 3217309 NRCADZIVCRDHLF-UHFFFAOYSA-N 499.998 6.341 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2ccc(Br)cc2)cc1 3224327 HWHRZMBBDBJNHD-UHFFFAOYSA-N 463.331 5.667 0 40 JKAB C[C@H](NC(=O)COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)c1ccccc1 3275322 INEXPGRNCRZLGO-FQEVSTJZSA-N 460.533 6.089 0 40 JKAB CC[C@@H](C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1 3288168 XYPJCXNWMOLRQC-GOSISDBHSA-N 493.032 6.387 0 40 JKAB Cc1ccccc1N1C(=O)c2ccccc2C(Cc2ccccc2F)(Cc2ccccc2F)C1=O 3362056 VLEVIJFHXOWUPL-UHFFFAOYSA-N 467.515 6.183 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3ccc(CC)cc3)c2c1C 3365509 IPTJBSZZQGLKOU-UHFFFAOYSA-N 463.628 6.775 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1Cl 3422904 GXNNAPLZZFBNPU-UHFFFAOYSA-N 472.994 5.202 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCc3ccccc3Cl)cc2)cc1C 3668659 PLCPTKNATBKIEL-MUUNZHRXSA-N 468.984 7.307 0 40 JKAB COc1cccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 3991850 XQIXMPYCBDWVSA-UHFFFAOYSA-N 454.939 5.145 0 40 JKAB COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 8606461 VMCZTWGUSPWCRJ-IBGZPJMESA-N 459.521 5.174 0 40 JKAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cc(Cl)sc1Cl 8720282 UYQLDGVKKDUDRS-UHFFFAOYSA-N 499.397 5.269 0 40 JKAB CCCCc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC(=O)c2ccc(CC)cc2)cc1 8722583 QAUSDQBNGMHRCZ-MHZLTWQESA-N 471.597 5.359 0 40 JKAB COc1cccc(C(=O)c2sc(Nc3cccc(C)c3)c(S(=O)(=O)c3ccc(C)cc3)c2N)c1 8756900 DUQGNPRQTAVFKU-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1 8832846 BVNMMUMBMXHBSU-UHFFFAOYSA-N 493.972 5.609 0 40 JKAB CC(C)c1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1 8852449 UMQJPQXJHJKURR-UHFFFAOYSA-N 460.024 5.832 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1cccc2ccccc12 8883215 JOGABZYZOXQCRW-INIZCTEOSA-N 479.005 6.118 0 40 JKAB CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 8914904 DWNFCIDHHPYRCC-ZCYQVOJMSA-N 453.369 6.943 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)cc1Br 8939081 RITIZQIHYOVOAZ-UHFFFAOYSA-N 463.426 5.067 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@H]1c1ccco1 8941144 VFCFJBIVZSMZCT-NRFANRHFSA-N 459.933 5.540 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)N2c4ccc5ccccc5c4C=C[C@H]32)c(C)c1 9087123 UYDRRVYKOISVMA-CSBHBGLHSA-N 498.582 5.729 0 40 JKAB CCN(CC)C(=O)CSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 9111399 RQCXCWMJQPTAOT-UHFFFAOYSA-N 472.680 5.250 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)c(C)n1Cc1ccc(F)cc1 9257856 DMPDBJXJTYCGSO-QHCPKHFHSA-N 479.533 5.163 0 40 JKAB COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1S(=O)(=O)Nc1ccc(Cl)cc1 9282901 ZIUAMMOEFPUOES-UHFFFAOYSA-N 467.881 5.072 0 40 JKAB O=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1ccccc1I 9404547 RROBQDCCISPNMB-UHFFFAOYSA-N 456.308 5.405 0 40 JKAB COc1cccc(NCc2nnc(SCCCC(=O)c3ccc(F)cc3)n2C2CCCCC2)c1 9469489 IIMXCKPHUDOZQU-UHFFFAOYSA-N 482.625 6.298 0 40 JKAB COc1ccc(CN(C)C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c(OC)c1OC 9491334 UEAOPDCUKMDRMT-UHFFFAOYSA-N 476.960 5.853 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c2ccccc21 9634461 CANLQMNBOAOBJO-UHFFFAOYSA-N 469.522 5.599 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2OC)N(c2ccc(Br)cc2)C3=O)cc1 9679036 QRAPWSFOADVPIY-DEOSSOPVSA-N 490.357 5.606 0 40 JKAB Cc1ccc(-c2cc(NC(=O)c3ccc(CS(C)(=O)=O)cc3)nc(-c3ccccc3)c2)cc1 9704275 NDGFHKHTWVAUFR-UHFFFAOYSA-N 456.567 5.521 0 40 JKAB COc1ccc(CCC(=O)Nc2sc3c(c2-c2nc4ccccc4[nH]2)CCCC3)cc1OC 9716480 YCTZNJNRKSWMTC-UHFFFAOYSA-N 461.587 5.759 0 40 JKAB O=C(NCCc1ccccc1)C1CCN(C(=O)c2csc(Nc3cccc4ccccc34)n2)CC1 9763773 LCOFYVPUWOQLNY-UHFFFAOYSA-N 484.625 5.251 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2F)c(C)c1 9834214 AYVMKLAJMUOZKE-UHFFFAOYSA-N 473.529 5.619 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3c(oc4ccccc43)c2=O)cc1 9834416 ARRSTMANJXESIA-UHFFFAOYSA-N 489.528 5.401 0 40 JKAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 9934141 FJNVWDLBASAQJJ-HSZRJFAPSA-N 495.938 5.244 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C(F)(F)F)c2)c2ccccc23)c1 9969529 HWIXKSRQMGKBLL-UHFFFAOYSA-N 497.502 5.490 0 40 JKAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nnc1-c1cccnc1 10021526 QBJPPEJMHDUGFX-UCKITQNFSA-N 450.652 5.969 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)c4cccc(I)c4)cc3)oc2cc1C 10120310 VOGIIFQCWGNQGT-UHFFFAOYSA-N 482.321 5.646 0 40 JKAB CN(Cc1ccc(Br)cc1)C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1 10142169 UMMQHNKFBNPCCF-UHFFFAOYSA-N 486.435 5.025 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(Br)c4)cc3C[C@H]2C)cc1 10326682 STQKFIOUSIGJQG-MRXNPFEDSA-N 485.403 5.150 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)c(C(=O)c2ccccc2)c1 11617205 LLRWMIMLMLHRPJ-UHFFFAOYSA-N 484.555 6.884 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)c3ccc(Br)cc3)ccc12 11866687 UXFLOHQFXQHJBQ-UHFFFAOYSA-N 463.327 5.716 0 40 JKAB Cc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(Cl)c3)n2Cc2ccccc2)c1 12496363 IHELFFUOALADCW-GOSISDBHSA-N 463.006 6.075 0 40 JKAB O=C(NCc1ccccc1)/C(=C/c1ccc(OCc2ccccc2)cc1)c1nc2ccccc2[nH]1 12546584 DXOIHQQICUQXIS-LGUFXXKBSA-N 459.549 5.999 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1nc(-c2ccccc2)cs1 12568805 KLNANTMWMUESMN-LJQANCHMSA-N 495.605 5.118 0 40 JKAB Cc1cc(C)cc(-n2ccnc2SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1 12604414 JURNVELWXSQUDK-UHFFFAOYSA-N 494.020 5.476 0 40 JKAB COc1cc(-c2cc(C(=O)OCCOc3ccc(C)cc3)c3ccccc3n2)cc(OC)c1OC 12635214 BMSILPIVCMVVLW-UHFFFAOYSA-N 473.525 5.472 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)n2)cc1 12680949 DCWDRUUSTKUTEB-UHFFFAOYSA-N 453.618 5.504 0 40 JKAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2cccc(C)c2C)cc1 12712732 MBEVUNOXWJBVGN-LJAQVGFWSA-N 497.643 5.293 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc2nc(Cc3ccccc3)n(Cc3cccc(Cl)c3)c(=O)c2c1 12834076 HEDJGPBTVKGNAG-UHFFFAOYSA-N 494.982 6.333 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)CN(CCc4ccccc4F)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12873839 PPQQIVBPAXFUGC-XJFCNFDWSA-N 495.598 5.144 0 40 JKAB biogenic COc1cc(/C=C2/C(=O)Nc3ccccc32)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 13040971 ZYKXXSZJRVYBLW-SFQUDFHCSA-N 468.431 5.224 0 40 JKAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)ccc21 13101602 JDVQPVUFUUVYTQ-ZJSXRUAMSA-N 484.577 5.576 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N[C@H]1CCCc2ccccc21 13115023 XFLHCVPIAXASHO-IERDGZPVSA-N 483.037 5.520 0 40 JKAB COC(=O)c1cc(CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)oc1C 13121433 XLYVOKPXAJMWHD-UHFFFAOYSA-N 451.523 5.307 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@@H](CC)c3nnnn3C(C)(C)C)cc2c1 13494430 JIPXOTANNMCUGQ-VWLOTQADSA-N 488.636 5.130 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3ccccc3)c(C)nc2n1Cc1cccc(C(F)(F)F)c1 13512817 WUILLFFNNRFLNH-UHFFFAOYSA-N 481.522 6.793 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)cc2)n1C1CCCC1)Nc1ccc(C2CCCCC2)cc1 13562278 KVLLKXWBUISTMH-UHFFFAOYSA-N 494.104 8.097 0 40 JKAB Clc1ccc(-c2cc3nc4c(c(N5CCC(Cc6ccccc6)CC5)n3n2)CCCC4)cc1 13562789 JMITXZKMPHBNAW-UHFFFAOYSA-N 457.021 6.388 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc(I)cc1 13602421 ZUEZYFCAZOTQLX-UHFFFAOYSA-N 472.307 5.526 0 40 JKAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)c1 13674537 LNXCEAICMZNRJX-NRFANRHFSA-N 464.631 5.365 0 40 JKAB COc1cccc2c1OC1(CCC(c3ccccc3)CC1)N1N=C(c3cc(C)ccc3C)C[C@H]21 13749864 ISMGFZYOBVEZFN-DLPZQXBVSA-N 452.598 6.910 0 40 JKAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2C)o1 13757660 CTOIRJBUKGOHAR-SJCJKPOMSA-N 469.007 5.374 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 13785579 OINRPYJVRVQFJB-RSXGOPAZSA-N 467.396 7.415 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 13881346 BVACTJGUOIHHLY-WOJGMQOQSA-N 461.923 5.072 0 40 JKAB O=C([C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccccc1)N1CCCC1 14093319 UZMGFHWNHNXPAC-QFIPXVFZSA-N 476.005 5.439 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)cc2)c1 14132079 NINQHIAFGKYTOP-WPWMEQJKSA-N 465.574 6.964 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 14135423 LVLODFBWEWOTRI-UHFFFAOYSA-N 450.604 5.167 0 40 JKAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC 14184483 NYUPMKCERQFWSQ-LJQANCHMSA-N 497.945 5.351 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(-c4ccco4)n3Cc3ccccc3)cs2)cc1OC 14682471 OCXUNLHHKQKSSF-UHFFFAOYSA-N 490.610 6.019 0 40 JKAB COc1cccc([C@H]2CC(=O)Nc3sc(C(=O)Nc4cccc(C(F)(F)F)c4)c(C)c32)c1 15106695 XHOXTIMYJWWPRD-QGZVFWFLSA-N 460.477 5.810 0 40 JKAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)Nc2ccc(NC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)cc2)C1 15224911 GYERAPHNMJDEPR-BFHHXVSESA-N 466.670 6.552 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1ccc(Cl)cc1 15947715 GJHSOYDYVNSIIV-MCMMXHMISA-N 482.989 6.183 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2C)cc1OC 15978502 MUPUCSATIGBFPT-AWNIVKPZSA-N 486.977 5.118 0 40 JKAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)c(OC)c1 16010307 IGKNYERIRUINBP-SUHSUELASA-N 474.601 5.164 0 40 JKAB CCc1ccc(S(=O)(=O)N[C@@H](c2nnc(-c3ccccc3)o2)c2ccccc2Cl)cc1 16162033 YPMLQJIMMMTITI-OAQYLSRUSA-N 453.951 5.020 0 40 JKAB CC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)cc12 16779584 XHGHCHRSZQKKOO-UHFFFAOYSA-N 466.990 6.213 0 40 JKAB Cc1ccc(C(C)C)cc1C(=O)C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 17083371 UKHHHBQSBLZSME-WJOKGBTCSA-N 463.577 6.279 0 40 JKAB Cc1ccc(C(=O)Oc2ccc([C@@H]3NC(=O)c4c(sc5c4CC[C@@H](C(C)(C)C)C5)N3)cc2)cc1 17086031 MBRIZSNPOXITLT-NTKDMRAZSA-N 474.626 6.281 0 40 JKAB CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccccc2OCc2ccccc2Cl)n2ncnc2N1 17086338 QZYOAIQWJCFASI-VWLOTQADSA-N 485.975 5.116 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1 17247708 DOXDLNYOAHKDPF-UHFFFAOYSA-N 462.428 5.332 0 40 JKAB CCOC(=O)c1c(NC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2c1CCCC2 17297486 XMBJXZAQNNQQFD-NAZSJPOASA-N 466.441 5.476 0 40 JKAB O=C(Nc1nc2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2s1)c1ccco1 20411053 AVXAJPKYMXQOJB-UHFFFAOYSA-N 492.354 6.310 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3ccc(Cl)cc3Cl)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448565 WHPUFULTJYQZBN-ZDUSSCGKSA-N 495.815 6.039 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H](CC)c2ccccc2)S(=O)(=O)c2ccc(SC)cc2)cc1 20456304 ZVOSXNZXVIMEFE-RUZDIDTESA-N 498.670 5.270 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 20459934 QEPUOKOOSFZQBV-HSZRJFAPSA-N 487.021 5.862 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1 20718977 LZNPCDMFCBZUGJ-VWLOTQADSA-N 486.959 5.449 0 40 JKAB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)c1 20797534 XDYJTJRCENDWNV-XMMPIXPASA-N 474.948 5.635 0 40 JKAB O=C(c1ccccc1OC[C@@H]1Nc2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1)N1CCCC1 21085573 HKFJAOLLTIKMGF-XMMPIXPASA-N 495.501 5.419 0 40 JKAB N[C@H](CC(=O)O)[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1 21301686 OXEBLPITORULDN-ISKFKSNPSA-N 470.352 5.235 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(OC)c1 21595635 XONCOPYTDLVORD-UHFFFAOYSA-N 491.613 5.380 0 40 JKAB Cc1ccc2nc(Sc3ccc(Cl)cc3)c(/C=C3/N=C(c4ccccc4)OC3=O)cc2c1 21596610 ODWXWIVTHNNTFT-HZHRSRAPSA-N 456.954 6.692 0 40 JKAB COC(=O)c1c(-c2cccs2)csc1NC(=O)CCCOc1cc(C)c(Cl)c(C)c1 21785484 DASIZESNIIWKEF-UHFFFAOYSA-N 464.008 6.331 0 40 JKAB CCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1Cl 22107861 GVIOPDJGNNPXDQ-UHFFFAOYSA-N 496.036 5.175 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccc(Br)cc2)cc1 22276435 JOKBDWKIQGMYJI-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1C 22536953 MVWIMQWGKVUYTJ-LJQANCHMSA-N 487.021 5.322 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CCN1CCN(CC)CC1 22804183 QNLMXIZLXMCPQU-UHFFFAOYSA-N 491.657 5.225 0 40 JKAB Cc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)cc2)n1 22890790 KJUGCSLMRGUPBP-UHFFFAOYSA-N 458.543 5.651 0 40 JKAB O=C(Nc1cccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)c1)c1ccccc1Cl 23043230 RWMOYQVDSPYLBD-UHFFFAOYSA-N 469.371 8.128 0 40 JKAB O=C1/C(=C(/Sc2ccc(Cl)cc2)c2ccccc2)N=C(c2ccccc2)N1Cc1ccccc1 27529792 GQASKJVJXLAVMQ-RQZHXJHFSA-N 481.020 7.290 0 40 JKAB CCc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccc(C)cc2)cc1 32622473 LKKMGFKYWIAATN-UHFFFAOYSA-N 489.641 7.182 0 40 JKAB COc1cc(Cl)c(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1OC 32883020 MMPFAMWPSIMBLI-UHFFFAOYSA-N 451.885 5.601 0 40 JKAB O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(Oc2nccnc2N2CCCCC2)cc1 33170761 PKVIXEPKSMBGJN-UHFFFAOYSA-N 456.468 5.208 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](NCCc1c[nH]c2ccccc12)c1ccccc1 34872862 FFGMFKKSOWJYQW-HSZRJFAPSA-N 471.910 6.352 0 40 JKAB Cc1cccc(C)c1NC(=O)Cn1c2ccccc2c2ncn(Cc3ccccc3Cl)c(=O)c21 35399765 VVEXPRAWFLXLGZ-UHFFFAOYSA-N 470.960 5.308 0 40 JKAB CCOc1cc(C=O)c(Br)c(Br)c1OCc1c(F)cccc1Cl 35657406 VBHKTCSHXORGSL-UHFFFAOYSA-N 466.528 5.794 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3ccc(C(F)(F)F)cc3)nnc2c1-c1cccc(Cl)c1 40385190 CTMLENFZERBLFL-UHFFFAOYSA-N 475.858 5.171 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2)cc1C 44902098 LGTMBVRRVZHWBC-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641427 FYMFBHCBRKRCSB-RUZDIDTESA-N 472.637 5.430 0 40 JKAB Fc1cccc(COc2ccc(Nc3ncnc4ccc(Br)cc34)cc2Cl)c1 66351913 IWJDBOBJWQISKU-UHFFFAOYSA-N 458.718 6.507 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1cc(F)ccc1Cl 67207933 JTBMJYFNJMUINY-UHFFFAOYSA-N 480.805 5.535 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)NCc3ccc(Cl)cc3)nc3ccsc3c2=O)cc1C 67690004 AIPYDZMZEVNKOR-UHFFFAOYSA-N 484.046 5.185 0 40 JKAB COc1cccc(C2=NN(C(=O)C(C)(C)C)[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1 95116780 ZZRVIXAOODORNL-MHZLTWQESA-N 478.596 6.272 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(c4ccccc4C)[C@@]2(C)Oc2ccccc23)c(C)c1 100031696 QENNZIAGSBXKNC-DPZBCOQUSA-N 457.599 5.411 0 40 JKAB C[C@H](NC(=O)CSc1ccccc1C(=O)Nc1ccccc1-c1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 102334458 LBMZWRNPCRGOQJ-NTPMPWFXSA-N 484.665 6.639 0 40 JKAB CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(OC)c(OC)c1OC 102577714 JWHMHGHRCFGUHN-DEOSSOPVSA-N 464.562 5.915 0 40 JKAB COC(=O)c1ccc([C@H]2Nc3ccc(Cl)cc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(O)=C32)cc1 102648669 IRGPYYOOWYRBFP-WXTAPIANSA-N 493.390 7.409 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccc(C)cc4)C3=C(O)C2)cc1OC 104156015 RIEGWUUUQRRQJT-CHJDUVSTSA-N 482.580 6.582 0 40 JKAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@H]1C=C[C@@H]3[C@@]34C=Cc5ccc6ccccc6c5[C@@]13C=C4)C2 104293827 KUNXNOHNGRYAIH-KHCWDHSGSA-N 489.619 5.539 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCc1ccccc1Cl 107042361 UNROKAYDAJQAGU-UHFFFAOYSA-N 457.184 7.500 0 40 JKAB CCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 118913274 RWTQCZGAMKTBRV-RTYCRPBZSA-N 470.782 9.130 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccc(F)cc1Cl 205656648 CXKYFSJSAIQCNV-WSDLNYQXSA-N 453.922 6.295 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)cc1 210816182 PETLHQCIWMPFDU-LFVJCYFKSA-N 488.565 5.339 0 40 JKAB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccccc2Cl)C1=O 214084127 QRUSCRRKRSOTOA-BRJLIKDPSA-N 494.056 7.053 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222539294 DGZUCSNDVLSUBV-LJAQVGFWSA-N 486.656 5.349 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)c(Br)c1 222700038 NCMBOOQQTRVOBU-SFHVURJKSA-N 489.454 5.031 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 222707700 AOSUBYZJRSTGDV-QFIPXVFZSA-N 497.488 5.567 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 222788626 XFNKYBSKSNAPQH-AREMUKBSSA-N 497.010 5.270 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 222837170 NNOBESZJRGKCFU-VWLOTQADSA-N 483.439 5.539 0 40 JKAB O=C(Nc1nnc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)s1)c1ccc(Cl)cc1Cl 222850575 VHCQHFVFKPGVAZ-UHFFFAOYSA-N 498.200 5.205 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223354757 FHSTZZMOASATOJ-PWUYWRBVSA-N 486.656 5.491 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1Cc1ccccc1 223493671 PDAWNIDTWDWUNE-FTJBHMTQSA-N 453.615 5.116 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1 223911614 SKMOXLJWCHDECZ-SXOMAYOGSA-N 484.625 5.983 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 223977644 YJMKHDMEHXCTEX-DEOSSOPVSA-N 499.438 5.539 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1ccc(N2CCCCCC2)nc1 224023495 DLXXEBGZRVMKBR-UHFFFAOYSA-N 459.059 5.150 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224029472 BBJJHKGICGBMKW-UIOOFZCWSA-N 485.565 5.646 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)cc1 224221701 JGZWWTXBYQTYIP-LOSJGSFVSA-N 468.582 5.144 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 224427505 CZPZWAVTYSJTNL-OAQYLSRUSA-N 465.421 5.241 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 224438671 CHGZJHGHAMVDQF-GOSISDBHSA-N 492.230 5.623 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 224464297 KIQNQXIXGRZSMF-JOCHJYFZSA-N 481.420 5.105 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224556053 MXGWPAGFGWWACW-SANMLTNESA-N 480.649 5.238 0 40 JKAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1C 224633829 XUAWQOJBWKWAPX-SXOMAYOGSA-N 468.626 6.489 0 40 JKAB CC(C)(Cc1ccccc1)NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 224634555 KKYDJIITHOUUHI-UHFFFAOYSA-N 471.022 5.057 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224811683 UTJZXWGEDHVYJQ-HKBQPEDESA-N 496.695 6.189 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 224874609 QTPQHFXWNXLWMM-MRXNPFEDSA-N 481.395 5.378 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1ccccc1Sc1ccccc1)S(C)(=O)=O 224875504 QPZXJSXZSMPODV-UHFFFAOYSA-N 476.708 5.715 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccccc3Br)o2)cc1 224917975 JDCKSVIETHNIMB-UHFFFAOYSA-N 463.331 6.422 0 40 JKAB Cc1ccc(OCCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224994635 XVKTZRARDFJROL-QHCPKHFHSA-N 450.623 5.063 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 225088166 UTLQEGHGFSIWGI-AREMUKBSSA-N 485.068 6.064 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)[nH]1 225145231 PEQPPOMJSQHTHK-NHCUHLMSSA-N 453.999 5.143 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1C 225165590 RHBZCTSRNVADNJ-KAYWLYCHSA-N 499.615 5.845 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 225173854 OXMHGXHRMHXEID-IRXDYDNUSA-N 467.462 5.559 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1OC 225182955 BNBFGGKVNPEFPU-FTJBHMTQSA-N 489.645 5.532 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1 225185802 SLBDLRXHGFPODM-MOHJPFBDSA-N 478.614 5.020 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(CC)cc1 225256847 ABEPGAQHNKVJOZ-LJQANCHMSA-N 473.455 5.278 0 40 JKAB O=C(CCc1ccc(Cl)c(Cl)c1)NCc1nc(-c2cccc(Br)c2)no1 225340420 OPOQLUIVGZYNMT-UHFFFAOYSA-N 455.139 5.055 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 225352419 MZSWSCIHXGGHBU-FTJBHMTQSA-N 498.608 5.535 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C(C)(C)C)c1 225546503 JLAHKXJWGXIKTB-LOSJGSFVSA-N 475.662 5.202 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)cc1 225566581 QREDQZYZFMOAQI-CLJLJLNGSA-N 473.646 5.145 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(F)cc1 225596099 KBLVYTOQXMNHRA-SXOMAYOGSA-N 499.615 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 225712418 XOAVYKLQYPEFMY-MBSDFSHPSA-N 479.448 5.711 0 40 JKAB CCOc1ccc(-c2ccc(C(=O)O)cc2)cc1[C@H]1C[C@@H](NC(C)=O)C[C@@H](c2ccccc2)O1 257328943 XHSJDDDLCIGTPB-MSLLRLGPSA-N 459.542 5.548 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4cccc(Br)c4)C3=O)cc2)cc1 408528493 GJBHJZLDNVDDAR-HMAPJEAMSA-N 496.451 7.145 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@H]3CCCC[C@@H]3C)nnc2-c2ccccc2O)c(C)c1 408545455 QULSOSIGSNFOAY-PXNSSMCTSA-N 450.608 5.044 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 408597073 WEARZOBLQAOSML-UHFFFAOYSA-N 497.375 5.284 0 40 JKAB COc1cc(C(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc(Cl)c1OCc1ccccc1 408618848 HFUVYTGFPWPFDA-UHFFFAOYSA-N 473.956 7.281 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3c(C)cccc3C)cc2)c1 408665474 LZIRSPPPKMYOSG-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB Cc1ccccc1N1C(=O)c2ccc(C(=O)N3[C@@H](c4ccccc4)[C@@H]3C(=O)c3ccccc3)cc2C1=O 408675950 CGEQAQSMMVFUPG-PGPVDPFKSA-N 486.527 5.244 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccccc3F)nn2-c2ccc(Br)cc2)c1 408697401 HAMGXBGERFXBIB-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]12 408729324 AXGRMDKMCRLJGF-HHPVDLARSA-N 463.533 5.134 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@@H](c4ccccc4)[C@H]3C2=O)c(C)c1 408730080 FFLXXPAUAHDRRJ-PAHDPSBJSA-N 499.566 5.978 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)S1 408806910 NOUBNWSTIDKFHW-UHFFFAOYSA-N 489.020 6.423 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(Cl)c1OC(C)C 408929583 LFBAGRYTEIEROB-VCHYOVAHSA-N 493.785 5.381 0 40 JKAB CC(C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 409018627 NMHGWLCHARGQJZ-VCHYOVAHSA-N 466.784 6.126 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Cl)c2)C1=O 409052025 FYBPFVIRJLITLJ-XKZIYDEJSA-N 469.921 6.308 0 40 JKAB COc1cc(/C=C2\Sc3ccccc3NC2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 409103502 WUOYAUGIPOXDCK-MTJSOVHGSA-N 467.930 5.711 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3ccccc32)cc(Br)c1OCc1ccccc1Cl 409115636 SNQNERXCNJSBMM-YVLHZVERSA-N 470.750 6.183 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409125080 IYYGDZXXEHAIMN-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccccc2Br)cc1 409178092 IOUBEYHGXJFAHK-HHHXNRCGSA-N 483.409 7.123 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)cc2C)C1=O 409181390 CGJNPQRLYBTXNG-OEAKJJBVSA-N 460.555 5.530 0 40 JKAB Fc1ccc(COc2c(Br)cc(Br)cc2CNc2ccc(Cl)cc2)cc1 409182424 MAURQOYFFIVYPN-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1cccc(C)c1 409219102 IYARAOSAKAKZLZ-QQXSKIMKSA-N 487.577 5.892 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2Sc2ccc(Cl)cc2)C1=O)Nc1cccc(F)c1 409233552 SVIRTWXLSDGUAE-MTJSOVHGSA-N 498.988 6.305 0 40 JKAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)c(Br)c3)C2=O)cc1 409342042 CXJYKASSVAUPPR-VCHYOVAHSA-N 477.355 5.387 0 40 JKAB CSc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 409388549 MIQAGZODBGIXHJ-UHFFFAOYSA-N 495.453 5.545 0 40 JKAB CC1(C)Oc2ccc(OCc3ccccc3)cc2[C@H]2O[C@@H](COc3ccc(F)cc3)[C@H](C(=O)O)C[C@@H]21 585265116 VOBHFQSIARUDJV-CFBHAYGYSA-N 492.543 5.802 0 40 JKAB Cc1cc(OCC2(O)CCN(Cc3cccc(OCCCn4ccnc4C)c3)CC2)cc(C)c1Cl 585271870 PGFCSMQBUWUNGV-UHFFFAOYSA-N 498.067 5.337 0 40 JKAB Cc1ccc(CN2CCC[C@H]2c2csc(NC(=O)c3ccc(Br)cc3)n2)cn1 585295260 SANSIWOMXBWXRX-IBGZPJMESA-N 457.397 5.198 0 40 JKAB O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1ccccc1F)CC2 643558973 XYDYCTBTTOVRLJ-UHFFFAOYSA-N 458.961 5.084 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCCCN3CCCC3)cc2Cc2cccc(c2)C1 2037949481 GPBOKZYDBDUEFT-UHFFFAOYSA-N 477.693 5.268 0 40 JKAB C[C@@H](NC(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F)c1ccccc1 709164 SSJBPYBBMIVHEH-ZLDLUXBVSA-N 499.356 5.858 0 40 JKAB COc1ccc(-c2csc(N(CCc3ccccc3)C(=O)COc3ccc(Cl)cc3)n2)cc1 929110 WYGAPKAOKUDNFN-UHFFFAOYSA-N 479.001 6.127 0 40 JKAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cccc2ccccc12 976295 QMJVZIFIBYJKLE-UHFFFAOYSA-N 485.535 5.813 0 40 JKAB C[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)c4ccc5c(c4)OCCO5)c23)C1 1377342 SNJSPBJVULAPCO-ZDUSSCGKSA-N 452.601 5.440 0 40 JKAB O=C(CCCCCNC(=O)OCc1ccccc1)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 1750176 YTFVGTGOSFZUSP-UHFFFAOYSA-N 483.948 5.327 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3ncn(CC(=O)Nc4cc(Cl)ccc4Cl)c(=O)c23)C1 1787540 TXYLCLPJATZVGC-GFCCVEGCSA-N 464.418 5.555 0 40 JKAB CC(C)(C)c1ccc(C(=O)N/C(=C/c2ccc(Br)cc2)C(=O)Nc2cccc(O)c2)cc1 2060176 DNABNFPECZZFLS-HZHRSRAPSA-N 493.401 5.862 0 40 JKAB CCCCSc1nnc2c(n1)O[C@@H](c1ccccc1OCc1ccccc1)Nc1ccccc1-2 2085616 OSGSXVNSXILOIQ-VWLOTQADSA-N 470.598 6.513 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C1c2ccccc2Oc2ccccc21 2086521 YDZKMXJHFBYJPG-UHFFFAOYSA-N 469.562 6.777 0 40 JKAB Cc1ccc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccc(Br)cc23)cc1 2105294 JYTADPGEGVVZTP-UHFFFAOYSA-N 487.441 7.200 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)c1C 2241096 DLWYOBRTFZDCTG-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB Cc1cc(C)nc(SCC(=O)N2c3ccccc3[C@](C)(c3ccc(Cl)cc3)CC2(C)C)n1 2286418 JQLRLMDXTDGUQJ-SANMLTNESA-N 466.050 6.360 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4Cl)cc3N2)cc1 2304141 OGNNITLUBOTJTL-SJLPKXTDSA-N 469.294 6.411 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)c(C)c1 2335269 INFWEVGLUNJUMM-UHFFFAOYSA-N 493.654 5.634 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)cc1OC 2343618 MCMSRWJSLYDVTI-VWLOTQADSA-N 473.500 5.046 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccco1 2369710 IFWTWYLEOTZQQQ-UHFFFAOYSA-N 467.616 5.318 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1OC 2417509 KPVSDTHGRQTEDO-HXUWFJFHSA-N 482.945 5.450 0 40 JKAB CCOc1cccc(NCc2cc3c(-c4ccc(C)cc4)nn(-c4ccccc4)c3[nH]c2=O)c1 2586519 SEQPHQRGFZFXKW-UHFFFAOYSA-N 450.542 5.700 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1 2595274 RXYRJBNZARPWKX-IZZDOVSWSA-N 467.356 5.950 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@H](C)C(=O)Nc1nc(-c2ccccc2)cs1 2655811 LCUWYRQUASIJRH-MRXNPFEDSA-N 480.977 5.201 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)c4cccc(OC)c4)ccc3c2=O)cc1 2666306 AJABWVWSHQVWSX-UHFFFAOYSA-N 470.399 5.715 0 40 JKAB biogenic Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5F)CC4)ncnc32)cc1 2714389 KSYOVSKXLRWICH-UHFFFAOYSA-N 463.560 5.862 0 40 JKAB Clc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1 2714473 AVJYTXOZPCLSOL-UHFFFAOYSA-N 465.988 6.068 0 40 JKAB Cc1c(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc2n1CCOc1ccc(Cl)cc1Cl 3105919 HKTRWXGBVBWVGT-UHFFFAOYSA-N 499.747 8.070 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)c(Cl)c1 3232630 CGSBCJJUAYDHBH-UHFFFAOYSA-N 450.372 6.297 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3273596 LEIVQGXAZXYLIL-NDEPHWFRSA-N 497.572 5.219 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)N(C)c1ccccc1 3360110 XNWGLWHQEAVXPK-MRXNPFEDSA-N 452.967 5.383 0 40 JKAB FC(F)(F)c1cc(-c2ccccc2)nc2c1c(-c1ccc(Cl)cc1)nn2Cc1ccccc1 3651658 NDPKCSIUDKIZML-UHFFFAOYSA-N 463.890 7.486 0 40 JKAB Nc1cc(S(=O)(=O)c2ccc(/C=C\c3ccccc3)c(N)c2)ccc1/C=C\c1ccccc1 4522841 IPKWQPSVRUGIDP-XSYHWHKQSA-N 452.579 6.025 0 40 JKAB CCN(CC)CCC[C@@H](C)Nc1cc(/C=C\c2ccc(Cl)cc2)nc2cc(N(C)C)ccc12 5492592 IHVLNHIQZZXWLC-OKULMJQMSA-N 465.085 7.047 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccccc23)cc1 6480736 MMYKOULLSCUGCY-UHFFFAOYSA-N 471.582 5.985 0 40 JKAB O=C1[C@@H](Oc2ccccc2)[C@]2(c3ccc(Cl)cc3)C[C@H](c3ccccc3)Sc3ccccc3N12 8452080 KPDZTXCMPSRVNH-LSMIHOHGSA-N 484.020 7.267 0 40 JKAB CCc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8756232 HTWXUITTYNXOMY-NRFANRHFSA-N 457.549 5.727 0 40 JKAB CSc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)c1 8758203 FKXSUNYJSSYSST-HXUWFJFHSA-N 457.599 5.666 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@H]3C)cc2)cc1Cl 8831761 MOZZQQSEHTZJIX-CYBMUJFWSA-N 452.407 5.508 0 40 JKAB O=C(C1CCCCC1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(C2CCCCC2)cc1 8834319 OUOYZYOBKVTAGA-UHFFFAOYSA-N 499.654 6.204 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3cccc(OC)c3)CC2=O)cc1 8871513 RSALODUKLFOYHD-OAQYLSRUSA-N 455.558 5.207 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4SC[C@H]3c3ccccc3)o2)cc1 8896216 CZHAAOVSGIUYBD-NRFANRHFSA-N 475.595 5.718 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc(OCc3ccc4ccccc4c3)cc(O)c2C(=O)O1 8952687 HGXOCQPCCRQXJJ-ISAWABDASA-N 458.554 6.606 0 40 JKAB COc1ccccc1C(=O)NC(Nc1nc2ccc(C(C)C)cc2s1)(C(F)(F)F)C(F)(F)F 9016168 PHHUVQHYALWIOW-UHFFFAOYSA-N 491.457 6.091 0 40 JKAB CCN(C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)c1cccc2ccccc12 9103142 GEIFOPAVEJXTLF-SFHVURJKSA-N 494.064 5.842 0 40 JKAB CCCCCN1C(=O)N(c2ccc(Cl)cc2)[C@H](N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C 9144832 UQFUBLBXDPNAJJ-HXUWFJFHSA-N 479.408 6.454 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3Cl)c3ccccc32)cc1Cl 9152339 QORWOGNEICYLHF-UHFFFAOYSA-N 487.408 5.869 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)CC1=O 9160875 LSUHWFWKJVQZFX-FQEVSTJZSA-N 490.003 6.078 0 40 JKAB CCOc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4c(c3)OCO4)=NN21 9282004 HXUPPRILVWMJIJ-CPJSRVTESA-N 493.357 5.819 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2)Cc2nc3ccsc3c(=O)[nH]2)ccc1C(C)C 9335814 SGRRKMDOBOCYNT-UHFFFAOYSA-N 461.587 5.024 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@H](C)c2ccccc2)c1 9355585 GWEQRLFZIVRXIT-KEEVHDRGSA-N 458.561 7.150 0 40 JKAB Cc1[nH]nc(-c2ccc(OCc3ccc(Br)cc3)cc2O)c1-c1ccc2c(c1)OCCO2 9409618 PKSZRKWDIRLDOX-UHFFFAOYSA-N 493.357 5.870 0 40 JKAB CCc1ccc2nc(-c3ccc(OC)cc3)cc(C(=O)Nc3cc(C)c(Br)cc3C)c2c1 9445974 OQPIHFOBJTWAKU-UHFFFAOYSA-N 489.413 7.104 0 40 JKAB Cn1ccnc1[C@@H](NC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1 9468645 CPOFNCWKBXPJAT-SFHVURJKSA-N 459.160 5.318 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc(C)c(Cl)c4)nn3)s2)c1 9578025 GXQBFSFRENHCGR-UHFFFAOYSA-N 497.045 6.277 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@@](O)(c3c(C)[nH]c4ccccc34)c3cc(Br)ccc32)c1 9614497 AYNJGTYZTYEEBJ-SANMLTNESA-N 475.386 5.638 0 40 JKAB COc1ccccc1-n1cnnc1S[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9669858 KNRZLQSOLVTYFG-NSHDSACASA-N 456.877 5.067 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nnc(-c3ccc(Cl)cc3)o2)C1=O 9793747 CXUCZSKCXIUFMJ-QGZVFWFLSA-N 462.358 5.357 0 40 JKAB COc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)Nc4c(C)cccc4C)sc3n2)cc1 9910410 ITSNTMWJYQMLFB-UHFFFAOYSA-N 469.566 6.683 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1OC 9972808 UZFDMQNJILGOKH-ZWSXMNCCSA-N 497.762 5.499 0 40 JKAB O=C(CSc1nc(C2CCCC2)n[nH]1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 12103723 FGRVRKRZWIPDLN-UHFFFAOYSA-N 489.523 5.464 0 40 JKAB O=C1C[C@H](c2ccc(C(F)(F)F)cc2)c2scc(S(=O)(=O)c3ccc(Cl)cc3)c2N1 12429147 BHWXFMVNZNNGOU-OAHLLOKOSA-N 471.909 5.727 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3ccc(C)cc3)c3c4c(sc3n2)CCCC4)cc1 12487377 CCUUWXRMRHNCPG-UHFFFAOYSA-N 475.639 6.285 0 40 JKAB CCc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCCC2)cc1 12564122 JEBOENHXBNFWHM-UHFFFAOYSA-N 484.021 5.556 0 40 JKAB O=C(Nc1ccc2ccccc2c1)C1CCN(C(=O)CSc2nc3ccccc3s2)CC1 12568950 PRMGVUINQWAUMR-UHFFFAOYSA-N 461.612 5.419 0 40 JKAB CCN(CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl 12704558 KWJQLAMHFQROPT-UHFFFAOYSA-N 455.002 5.174 0 40 JKAB COc1cc(/C=C(\Cl)c2nc(O)c3c(-c4ccc(C)cc4)c(C)sc3n2)ccc1OCC(=O)O 12755816 VXFPVIMTXKGQHD-YVLHZVERSA-N 496.972 5.890 0 40 JKAB O=C(NC1CCCC1)c1ccccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 13059052 NKBWBGDODKLTCL-UHFFFAOYSA-N 480.430 5.197 0 40 JKAB CCCn1c(-c2ccc(Cl)cc2)nn(CN(C)Cc2ccc(OCC)c(OC)c2)c1=S 13073714 DQPFLPKVOGVINH-UHFFFAOYSA-N 461.031 5.641 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3cc(C)ccc3O)n[nH]2)cc1 13121728 KOSUJWOGEMQQKB-UHFFFAOYSA-N 451.482 5.629 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1 13498354 HXXGFTMUGFPJGR-DEOSSOPVSA-N 453.007 5.777 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)c1ccccn1 13502100 YGHNKCNKPSUUAD-NDEPHWFRSA-N 485.628 5.621 0 40 JKAB CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1cccc2ccccc12 13565019 RUXNABBBMMAAJA-UHFFFAOYSA-N 469.516 5.928 0 40 JKAB CC[C@H](C)NC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584317 KLFFSMDXXPCNRI-AWEZNQCLSA-N 451.013 5.049 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 13788037 NUSLVQVAMIDFEU-FSSWDIPSSA-N 452.432 5.065 0 40 JKAB Brc1ccc(-c2cc(-c3ccc(Br)cc3)n(Cc3ccccc3)n2)cc1 13960585 MCQJXXMYRPGNEF-UHFFFAOYSA-N 468.192 6.790 0 40 JKAB CC(=O)N(c1nc(CSc2nc(C)nc3sc(C)c(C)c23)cs1)c1ccc(F)cc1F 14169627 PPGQHYFLDDEUCF-UHFFFAOYSA-N 476.599 6.328 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)/C=C/c1ccccc1 14270947 RNWXZOCFLOSJKA-NTEUORMPSA-N 455.587 5.379 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1ccc(C2CCCCC2)cc1 14272308 HGZQLITWJVYDMJ-UHFFFAOYSA-N 456.542 6.569 0 40 JKAB CCOC(=O)C1=C(COc2c(Cl)cc(Cl)c3ccc(C)nc23)NC(=O)N[C@@H]1c1ccccc1 14358569 MCXGSKVKLIMPQD-HXUWFJFHSA-N 486.355 5.100 0 40 JKAB O=C1S/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)N1c1ccccc1 15011675 SCOHBOHZAPDQLF-MDWZMJQESA-N 455.127 5.158 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@H]2c3ccccc3C=NN12 15987327 MDWKFJXQRZSVAR-MRFOFCOLSA-N 497.554 5.169 0 40 JKAB COc1ccc([C@H]2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)c(OC)c1 16284919 HHEIPITVBDKVRB-AREMUKBSSA-N 468.557 5.707 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)NC[C@@H]2CCC[C@@H](CNC(=O)Nc3ccc([C@H](C)CC)cc3)C2)cc1 16610506 PSNUTZZEFQNGOL-UEQSERJNSA-N 492.708 7.463 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)CC1 16695649 FLICNTHYZNXDGF-NDEPHWFRSA-N 490.531 5.013 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccccc1 16845288 RSRQPAUYLOCVAX-UHFFFAOYSA-N 486.622 5.348 0 40 JKAB Cc1nn(C(=O)Cc2ccccc2)c2c1[C@@H](c1ccc(/C=C/c3ccccc3)cc1)SC(N)=N2 16958309 WCEDXYBMEYAOQK-WUZNFDRSSA-N 464.594 6.027 0 40 JKAB Cc1ccc(-n2cnc3cc(Nc4nnc(-c5ccc(Cl)cc5)c5ccccc45)ccc32)cc1 17180512 CFRQIDBQPQXTEA-UHFFFAOYSA-N 461.956 7.341 0 40 JKAB O=C(NCc1ccccc1Cl)NC[C@H]1CCC[C@@H](CNC(=O)NCc2ccccc2Cl)C1 18283170 RGVUGXYPCUPQHI-HDICACEKSA-N 477.436 5.098 0 40 JKAB CCCCCCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 19940066 ZZQCXIHESCRGTA-UHFFFAOYSA-N 472.680 5.600 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 20004416 JFCHPQHBOVGHCI-DEOSSOPVSA-N 464.631 5.011 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)C2CCCCC2)c(C)c1 20013473 HYUSVXGBWBMYQD-RUZDIDTESA-N 468.663 5.129 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)c2)cc1 20108306 YYSYDXXVLRMKRE-SFHVURJKSA-N 485.049 6.238 0 40 JKAB COc1ccc(NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)cc1-c1ccc(CO)o1 20150956 SHCYMUMNNBKMOZ-XYOKQWHBSA-N 484.335 6.666 0 40 JKAB COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4cccc(C)c4C)CC3)c2c1 20382233 ZINKZFBBASNSLY-UHFFFAOYSA-N 487.625 5.020 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)c1 20483397 RIGVYSDJHGMVGS-MRXNPFEDSA-N 457.423 5.034 0 40 JKAB CC(C)C[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccccc1 20488872 JGZNPYAVMGEYPK-RCZVLFRGSA-N 499.032 5.200 0 40 JKAB Cc1ccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(OCc5ccccc5)cc34)CC2)c(C)c1 20728590 CRWVOJOMRYAMGI-MUUNZHRXSA-N 469.585 5.312 0 40 JKAB COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCc1ccccc1C 22111194 AOTLUBHDQUZSJZ-UHFFFAOYSA-N 462.575 5.256 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccc(C)cc2C)cc1 22275380 WTRBWNYBLXTDJW-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(C)c1 22304615 DWQWBWWXEQYIMB-IBGZPJMESA-N 456.995 5.030 0 40 JKAB COc1ccc(Cn2nc(-c3ccc(OC)cc3)c(Br)c2-c2ccc(OC)cc2)cc1 22715772 GDCBOFQDEVLJQJ-UHFFFAOYSA-N 479.374 6.054 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)c2cccs2)cc1 22751647 BBIGMNJNVXEWEW-UHFFFAOYSA-N 493.437 5.953 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 23534480 BYPDUWQNKAMWKB-BGYRXZFFSA-N 475.589 5.016 0 40 JKAB c1ccc(CCn2c(Cc3cccs3)nnc2SCc2csc(-c3cccs3)n2)cc1 24013536 NSYCUOAISDUENI-UHFFFAOYSA-N 480.709 6.650 0 40 JKAB CCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCC)cc4)nn3c2=O)cc1 27022655 OZPMKWSUSFMPIS-NKFKGCMQSA-N 463.603 5.114 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc(OC)c1OC 27562934 GFVBCYKKXKNYSK-RUDMXATFSA-N 475.364 5.250 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)no2)cc1 27583254 JFHQSSSIYRGVRW-UHFFFAOYSA-N 470.456 6.109 0 40 JKAB CCCCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(C)c3ccccc3)CC2=O)cc1 27789023 HUNLRQZVHIAXAV-QHCPKHFHSA-N 480.612 5.562 0 40 JKAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 32127787 UDXFPJIKNIMHRQ-UHFFFAOYSA-N 474.398 6.243 0 40 JKAB CC(C)CCOc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(-c4ccccc4)cc3)C2=O)cc1 32814469 MAPKLUWSDCXXPC-LJAQVGFWSA-N 485.584 5.184 0 40 JKAB Cc1ccc(C)c(NC(=O)Nc2ccc3nc(SCc4cc(=O)n5oc(C)cc5n4)sc3c2)c1 33267259 GRJWREGUTKIAAF-UHFFFAOYSA-N 491.598 5.759 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 33706912 LPHAFYICSFCHAQ-IBGZPJMESA-N 497.879 6.678 0 40 JKAB CCOc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2ccc(F)cc2)[C@@H]3c2ccc(OCC)cc2)cc1 33720222 MLKPANUBHKBZBM-KPSZXBPMSA-N 498.598 7.060 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 33734841 BRFMDMUVXNQTLT-KRWDZBQOSA-N 463.386 5.186 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(C)c(C)c1)C(c1ccc(Cl)cc1)=N2 35372595 YRZGXGSPLYMEKU-UHFFFAOYSA-N 469.054 5.342 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccc(Br)cc4[C@H]3C2)cc1 36352132 AHPPKNAARAHSEJ-GGAORHGYSA-N 488.212 7.307 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nc2c(-c3ccc(C)cc3)csc2c1=O 38486781 IMKIKDQICRNPSZ-UHFFFAOYSA-N 463.628 5.801 0 40 JKAB Cc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(F)cc45)ccc32)c1-c1ccc(Cl)cc1 40397669 ZREXLUOIEIZPEU-UHFFFAOYSA-N 471.923 5.536 0 40 JKAB COc1ccccc1OCCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1 41076810 AHQGGEAZVIBQRY-KRWDZBQOSA-N 476.598 5.633 0 40 JKAB FC(F)(F)c1cccc(-n2c(-c3ccc(Br)cc3)cnc2SC2CCCC2)c1 44087879 GPENRKUFNSDCJL-UHFFFAOYSA-N 467.354 7.355 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 44884094 CODXKYLPYRRPPW-OAQYLSRUSA-N 479.385 5.590 0 40 JKAB Cc1ccc(N2CCN(c3nc4c(-c5ccc(Cl)cc5)csc4c(=O)[nH]3)CC2)c(C)c1 56987121 TULVVQUUIKXONY-UHFFFAOYSA-N 450.995 5.248 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1ccccc1Cl 57473384 BEYQABWAKCUBMJ-UHFFFAOYSA-N 455.992 5.085 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)cc1 64985501 KCWURKMJOCHGFQ-SANMLTNESA-N 492.641 5.703 0 40 JKAB O=C(Nc1ccc(-c2cc(-c3ccc(Cl)cc3)c3ccccc3n2)cc1)C12CC3CC(CC(C3)C1)C2 95939606 ZPUUSKPCWWEOQD-UHFFFAOYSA-N 493.050 8.377 0 40 JKAB CCOC(=O)c1csc(-c2cn(C(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc23)n1 98071637 ZQNWSUMADTWVPW-UHFFFAOYSA-N 494.572 6.739 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1c1ccc(F)cc1 100031070 CDQUNLGLZUJBMU-WCYRKSIYSA-N 491.588 5.250 0 40 JKAB COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 101028395 COLRNCLXYGUNNM-BDTNDASRSA-N 469.324 5.053 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102376001 PGXYBIBWNVSKAV-RKOMNEFPSA-N 488.253 5.514 0 40 JKAB CCCCOc1cccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)c1 102649644 DLJITSILUMCSQO-SSEXGKCCSA-N 494.635 7.972 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 102706267 IWVMXDZNASXNLL-SDHOMARFSA-N 489.358 6.198 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(O)=C2[C@H]1c1ccc(OC)c(OC)c1 102788876 HDHAPOSOUVHWBS-XDBZFTIUSA-N 472.541 6.257 0 40 JKAB CCCCCC(=O)N1c2cc(C)ccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(F)cc1 102882156 PGCHPECOMUBRCG-NRUKRWIHSA-N 496.626 8.265 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\Nc3cc(C(C)(C)C)nn3-c3ccccc3)c3ccccc3C2=O)cc1C 103003982 LAOBCRXUQRVEGK-XHPQRKPJSA-N 490.607 6.427 0 40 JKAB Cc1c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1Cl 106684857 AXVDVAHFIGNSJW-MYYYXRDXSA-N 472.997 6.888 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)N2CCCCC2)C1=O 106758342 VGZDZJWTDLYTOX-JWGURIENSA-N 452.576 5.068 0 40 JKAB O=C(NC(=S)Nc1cccc(Br)c1)c1sc2cc(Cl)ccc2c1Cl 107684046 FBVDJSIWZPOZBO-UHFFFAOYSA-N 460.205 6.097 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)c3ccccc3n2)cc1 138619618 QVGIUGKMSQFEPE-UHFFFAOYSA-N 465.336 6.313 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C1=O 205708500 JTDGLXRQZKGKRZ-OEAKJJBVSA-N 461.539 5.407 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1Cc1ccccc1Cl 214119587 GZESYVMFJLNTHJ-LPYMAVHISA-N 470.377 6.809 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(NS(C)(=O)=O)c(Cl)c3)c2)cc1 216493866 FUQAZXOOJBBEOB-UHFFFAOYSA-N 485.005 5.492 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(OCc4ccc(C(=O)O)cc4)cc3)N21 222716518 HKQZESGGPCZAKD-NKKJXINNSA-N 459.571 5.338 0 40 JKAB Cc1ccc(CSCCNC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1 222787305 ZQNPKKIKCZDDDE-KQWNVCNZSA-N 450.629 5.185 0 40 JKAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NCCC2=CCCCC2)cc1 222953992 GYBDEJLJOLTSKB-HXUWFJFHSA-N 485.024 5.151 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 223029910 FTCUJRHNPYLCRT-IRXDYDNUSA-N 467.462 5.559 0 40 JKAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223086942 GRPSKAMMEZTDFV-XZOQPEGZSA-N 463.043 5.031 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 223241816 BAVNYPSSVNAOSY-INIZCTEOSA-N 468.997 5.185 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1F 223479342 YYJZYIYQKHQFAJ-BKMJKUGQSA-N 476.592 5.068 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 223527058 CYNUGSOKTNKTHE-JOCHJYFZSA-N 463.449 5.875 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(Cl)ccc2C)o1 223739628 ONHBOISBXKFVNB-GOTSBHOMSA-N 469.994 5.229 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1C1CCCCC1 223892891 TZPXVIXSTBWKIA-RRPNLBNLSA-N 473.690 6.248 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 224063019 LGIBYAOHKRRENC-HHHXNRCGSA-N 492.660 5.534 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1ccc(C(C)(C)C)cc1 224181426 ZNINZACERPKLOK-UHFFFAOYSA-N 458.385 7.131 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1C 224265155 JYBFEJIPUVIUDL-RRPNLBNLSA-N 458.675 6.799 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)c1 224293855 PWPJMXWCAMZFQH-LOSJGSFVSA-N 477.008 6.459 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224349220 VBVTVGNCTHDOAL-HXUWFJFHSA-N 487.880 5.824 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 224353289 HUTYPICTCQLLHF-WUFINQPMSA-N 466.654 6.537 0 40 JKAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1C 224493334 LIWZWHDCKLVOTM-YADHBBJMSA-N 485.451 5.086 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccs3)cc2)cc1 224726439 PYEXKBURDCHTJC-RPWUZVMVSA-N 459.596 6.121 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c(C)c1 224792930 GLYJXJFEBPZGKE-HHHXNRCGSA-N 472.629 5.155 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC1CCCCC1 224876940 JRZMIAULRRRDJF-GOSISDBHSA-N 477.432 5.547 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)ccc1F 224910878 HDFMPWMLAILVIJ-ZEQRLZLVSA-N 473.529 5.664 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 224914204 PIXZBMCTSIDNSR-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1Cl 224951251 ODMUDMWSEIGFSU-PKTZIBPZSA-N 461.978 5.106 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 224969993 UKDXKPXPDCVVEC-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB CC[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224973375 DULQTLVBRCULSM-OAQYLSRUSA-N 484.449 5.167 0 40 JKAB Cc1ccc([C@@H](NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c2ccccc2)c(C)c1 225004716 GJLWLXJSVHKKGU-ULURBUQBSA-N 466.606 6.042 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 225068477 ZSDQFBZRWYKUQM-RUZDIDTESA-N 487.109 6.138 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 225279869 XVXFMEUSKZOODH-MUUNZHRXSA-N 456.630 5.484 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 225314106 RPEIDNSGYMQGHI-DLBZAZTESA-N 467.462 5.559 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1NC(C)=O 225332165 TXMMPXGCNSIUQO-CLJLJLNGSA-N 489.645 5.532 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 225528851 LFNUQMCWVRDERR-AUSIDOKSSA-N 461.071 5.604 0 40 JKAB C[C@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)C1 225574618 ICLXPSCAWQGIJH-NRFANRHFSA-N 454.586 5.013 0 40 JKAB COc1ccccc1OC[C@@H](C)NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225787429 CRRHJNLNTRRGRF-LJQANCHMSA-N 476.642 5.978 0 40 JKAB S=C(NCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(CSc2ccccc2)cc1 225820665 JREOKWPACHDTOP-UHFFFAOYSA-N 467.019 6.169 0 40 JKAB CC1(C)O[C@](C)([C@@H](OC(=O)c2ccc(Br)cc2)C2CCCCC2)CC[C@H]1C(=O)O 245241227 ZEUOHNFKJGAXCN-YDHSSHFGSA-N 467.400 5.603 0 40 JKAB CN(CCCc1nc(N2CCC[C@H]2c2cccc(Br)c2)ncc1C(=O)O)c1ccccc1 257210244 BTTQONQFDUHQDC-QHCPKHFHSA-N 495.421 5.348 0 40 JKAB CCCc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1 257250682 JNNMPGMGFJMJBP-UHFFFAOYSA-N 458.377 5.187 0 40 JKAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2cccc(Cl)c2)C1)N1CCCCC1 257297854 RJAXCHYIQCZMTR-SANMLTNESA-N 489.443 5.697 0 40 JKAB COc1ccc(-c2cc(-c3cccc(OC)c3OC)n(-c3ccc(Cl)cc3)n2)c(OCC(=O)O)c1 257323761 WLSUOBXPRSQFLG-UHFFFAOYSA-N 494.931 5.349 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(CC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 260759766 DTKJWBYOILAMOI-OAQYLSRUSA-N 480.630 5.029 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)CC1 408531331 MUUHBCQCRWMGDO-ZHZULCJRSA-N 472.651 5.282 0 40 JKAB O=C1CS[C@H](c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)N1c1ccc(Cl)cc1 408557012 MLKBWOIZRBPDIR-JOCHJYFZSA-N 499.246 7.658 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(Cl)c2)cc1 408583343 HQJDWTCJFGKKMM-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 408644922 IYQOXTZWUDCPBP-UHFFFAOYSA-N 465.336 6.313 0 40 JKAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)Nc1ccc(Oc2ccccc2)cc1 408653277 DXJBDALPWHUHIA-UHFFFAOYSA-N 498.535 5.203 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)N(C)C4CCCCC4)cc3)C(=O)[C@H]2C1 408683866 NQIXVHDLUWSKPJ-ZCYQVOJMSA-N 499.611 5.189 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2-c2cccc3ccccc23)c1 408725031 NQGZGBLKRHRBPC-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1ccc(Cl)cc1 409064939 RELWCDGAJWZICN-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccc(Cl)cc2)cc1 409096098 CMVLTYSONUBAIB-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)cc2Cl)cc1 409098717 OWEJUKAQACTGSZ-VXLYETTFSA-N 494.396 5.869 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409120925 WXMYQIBRFKWWBJ-HNJSHPOXSA-N 466.581 6.412 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2c(CC)cccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 409128442 FJSJDLVUMIYMPW-UHFFFAOYSA-N 480.630 5.353 0 40 JKAB Cc1ccc(C)c(NCc2cc(Br)ccc2OCc2ccc(Br)cc2)c1 409134225 ODVCNINJWMHVFN-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2CC)cc1 409153755 FAZMBFGVVAQTFQ-QGZVFWFLSA-N 454.596 5.048 0 40 JKAB Clc1ccc(COc2c(Cl)cc(CNc3ccc(Br)cc3)cc2Cl)cc1 409196759 XJOWLTHPKXTREM-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB O=C(O)c1cccc(COc2ccc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)cc2)c1 409216473 LLSUCKVJNHMWJQ-CIAFOILYSA-N 465.914 5.858 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409254097 CTOJOLGAUDHAPB-UHFFFAOYSA-N 473.400 6.557 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)Nc1ccc(Cl)c(Cl)c1 409266562 ZZFIAZBJWYCHMK-UHFFFAOYSA-N 499.803 5.143 0 40 JKAB CSc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 409367017 ACXOGLUKVSDASK-UHFFFAOYSA-N 482.671 5.206 0 40 JKAB O=C(Nc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409392286 QYUCGVRCYUNPQG-INIZCTEOSA-N 463.386 5.186 0 40 JKAB CCCOc1ccc(OC)cc1-c1ccc(C(=O)O)c(COc2ccc(C(C)(C)CC)cc2)n1 585264968 CLVIRYNBMWGCQE-UHFFFAOYSA-N 463.574 6.511 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CCCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)cc1 643580462 XTBFOSDGIFMYOU-MHZLTWQESA-N 490.688 5.944 0 40 JKAB Fc1ccc(C(CCCNC[C@@H]2CCc3[nH]c4ccc(F)cc4c3C2)c2ccc(F)cc2)cc1 1775953411 OCZIMUMAPGQEBH-LJQANCHMSA-N 462.559 6.892 0 40 JKAB Cc1cnccc1CN1CCC(N2C(=O)NCCCc3ccccc3[C@@H]2c2ccccc2)CC1 2037978379 SZTQWXRNHJONNF-NDEPHWFRSA-N 454.618 5.102 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 673902 DRNSCHAKJPOVBN-TZMCWYRMSA-N 475.323 6.472 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccc(Cl)cc3C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 720682 OUAFAMQEINXCCT-BJKOFHAPSA-N 493.943 5.147 0 40 JKAB CCc1ccccc1NC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845190 DYUCTBUGDVDTQL-UHFFFAOYSA-N 489.295 5.992 0 40 JKAB COc1ccc(-c2c3c(nc4sc(C(=O)Nc5ccccc5F)c(N)c24)CC(C)(C)CC3=O)cc1 1100345 JHRKRSMQVGWKOF-UHFFFAOYSA-N 489.572 6.101 0 40 JKAB CCC(=O)Nc1cc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@H](C)C4)ccc1C 1326310 FJIGYXIYVMXICA-ZDUSSCGKSA-N 468.648 5.512 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)Nc3ccc(F)cc3)cc2c1 1327662 QLIKPVBKYAJQFW-UHFFFAOYSA-N 451.523 5.362 0 40 JKAB CCOc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1 1366002 MOUAKRUPWJNUNS-HXUWFJFHSA-N 468.541 5.541 0 40 JKAB COc1ccccc1NC(=O)C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1Cc1ccccc1Cl 1421155 PGCXVNPLGFCCDJ-NRFANRHFSA-N 497.979 5.019 0 40 JKAB O=C(Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC(=O)c1ccccc1)c1ccccc1 1613376 CHCKLJSZHSHTBR-UHFFFAOYSA-N 462.457 5.898 0 40 JKAB CCCCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1 1783360 SWPVLMXGAFLGPU-UHFFFAOYSA-N 490.943 5.279 0 40 JKAB COC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)sc2c1CC[C@H](C)C2 1790963 MLFSJWACENQOQO-ZCRIDZFUSA-N 482.385 5.161 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)N(c1ccccc1)c1ccccc1 2074136 FEZFPBXMZSSTLZ-UHFFFAOYSA-N 497.023 7.045 0 40 JKAB Cc1c(CCC(=O)NCCCCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2105464 JQOOXOCEFBSNIB-UHFFFAOYSA-N 461.514 5.208 0 40 JKAB biogenic COc1ccc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 2237815 BODYXBSTVCFCHX-AREMUKBSSA-N 499.563 5.224 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccccc1 2251238 VPQSWZPOPVOGCV-DHIUTWEWSA-N 476.964 6.352 0 40 JKAB C[C@@H]1CCc2c(c3ccccc3n2C(=O)CSc2nn(-c3ccccc3)c(=S)s2)C1 2325930 UTAFKSPKVRSCQY-OAHLLOKOSA-N 451.642 6.175 0 40 JKAB CCOC(=O)c1ccc(N[C@@H](c2ccc(Cl)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 2344688 XARDXHVUANECIC-VWLOTQADSA-N 475.976 5.516 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)cc1 2354765 JJCQZPDZORZSFY-XMMPIXPASA-N 473.956 5.860 0 40 JKAB Nc1c(C(=O)OC2CCCCC2)c2nc3ccccc3nc2n1-c1cccc(Br)c1 2427934 YYUHITDCXCYLBY-UHFFFAOYSA-N 465.351 5.408 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@H](c2cccc(Cl)c2)N2CCC(C)CC2)c1C 2546522 LASXQMIOBATASN-DEOSSOPVSA-N 453.051 7.092 0 40 JKAB Cc1cccc(Oc2coc3cc(OC(=O)c4ccc5c(c4)C(=O)N(C(C)C)C5=O)ccc3c2=O)c1 2888466 QUFARNGKZGMQCY-UHFFFAOYSA-N 483.476 5.117 0 40 JKAB Cn1nc(-c2ccccc2)c(COC(=O)c2ccc(F)cc2)c1Oc1cccc(C(F)(F)F)c1 3048597 PPKVHYPEFQDLMD-UHFFFAOYSA-N 470.422 6.394 0 40 JKAB CN(C(=O)c1sc2c(c(-c3ccc(Cl)cc3)nn2-c2ccccc2)c1Cl)C1CCCCC1 3224780 KAACQYUKAFBZOL-UHFFFAOYSA-N 484.452 7.466 0 40 JKAB C/C(=C\c1c(C)nn(-c2ccccc2)c1Nc1nc2ccccc2n1Cc1ccccc1)c1ccccc1 3290049 JLYVQVBBWSUHFV-ZNTNEXAZSA-N 495.630 7.883 0 40 JKAB COc1cc(SC)ccc1C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 3300308 CEUJNTSIEAQEJC-UHFFFAOYSA-N 460.477 5.941 0 40 JKAB COc1ccc(-c2csc(NC(=O)CCN3c4ccccc4Sc4ccccc43)n2)cc1OC 3310007 ZZQGDZHQBSOPRA-UHFFFAOYSA-N 489.622 6.459 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCOc1cccc2ccccc12 3310483 DAKVRJSNOYAHLF-UHFFFAOYSA-N 454.957 6.729 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2c[nH]c3ccccc23)N1c1ccc(N2CCOCC2)cc1 3315088 VYGVXNRDTUOPCY-GDLZYMKVSA-N 479.584 5.241 0 40 JKAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCC)c(OCC)c4)c(=O)n3n2)cc1 3651002 BTGVCIUZPDQXFF-MOHJPFBDSA-N 493.629 5.122 0 40 JKAB C[C@H](NC(=O)CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)c1ccccc1 3664763 XKGBDBUSGRGCFQ-SFHVURJKSA-N 497.645 6.671 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 6297390 AFVGCCKFIUOENT-UHFFFAOYSA-N 488.421 6.406 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)c4ccc(C)cc4C)sc3n2)cc1 8413038 IBSGFFUMUKBKMB-UHFFFAOYSA-N 456.489 6.421 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(F)cc3C)n2)cc1OC 8442744 RJGYYONVVFLDTG-UHFFFAOYSA-N 481.471 5.358 0 40 JKAB Cc1cc(OCCn2c([C@@H]3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)ccc1Cl 8587010 SZYFVJMGLCQSKY-HXUWFJFHSA-N 477.967 5.732 0 40 JKAB Cc1ccc2c(=O)cc(C(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)oc2c1 8614322 KSVVTVHDFATWJC-UHFFFAOYSA-N 472.884 6.006 0 40 JKAB Cc1cc(C)cc(OCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 8755876 NASKBBYYMLETGU-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(c3ccccc3)=NN2c2ccccc2)S1 8817625 OJJJVJOEJBHYPI-SANMLTNESA-N 473.623 6.261 0 40 JKAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CCC23CC4CC(CC(C4)C2)C3)cc1 8856099 SGSNCNWEIRHRFS-KJYSMBHJSA-N 497.705 5.228 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(NC(=O)c2cccs2)c1 8937660 WYTMANAODIHAAB-UHFFFAOYSA-N 462.358 5.018 0 40 JKAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 8965627 IJOIWIKHJJAONQ-NDEPHWFRSA-N 465.509 5.038 0 40 JKAB Cc1c(CC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 9060486 PYOTUAODJVYRFU-UHFFFAOYSA-N 485.584 5.030 0 40 JKAB C[C@@H](c1nnc(SCc2nc3ccsc3c(=O)[nH]2)n1-c1ccc(Cl)cc1)N1CCCCC1 9100272 SOAXYVXQPWJYPL-AWEZNQCLSA-N 487.054 5.058 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCc3ccccc3Cl)c1C2 9116429 KUCKPULZTQNFBM-UHFFFAOYSA-N 461.974 5.982 0 40 JKAB Cc1ccc(NC(=O)CSc2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)cc1Cl 9118491 YORCAOWKBRSBOE-UHFFFAOYSA-N 470.038 5.592 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1c(Cl)cc(Cl)cc1Cl 9128061 SHFKVBCSIDQANN-UHFFFAOYSA-N 458.710 5.156 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1OC 9191928 JPEHTRNFVOGXMW-WNCULLNHSA-N 462.977 6.723 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1 9215621 VSGWMQRXIBRENZ-QHCPKHFHSA-N 457.493 5.634 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)ccc1OCC(C)C 9280935 OCKQSSYYXPKTCO-AREMUKBSSA-N 484.552 5.598 0 40 JKAB COc1ccc(C(=O)c2sc(-c3c(C)nc4sccn34)nc2-c2c(OC)cccc2OC)cc1 9284998 ZFXIPEPHCHXJEH-UHFFFAOYSA-N 491.594 5.752 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccc(C(C)C)cc1)N(C(=O)CC1CCCCC1)CC2 9391324 JZWUOUWVIXTWOM-SANMLTNESA-N 465.634 6.302 0 40 JKAB biogenic COc1ccc(C2=NN(C(C)=O)[C@@H](c3cn(-c4ccccc4)nc3-c3cccs3)C2)cc1OC 9419463 RGCFLKDEWSCRMI-JOCHJYFZSA-N 472.570 5.316 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)n(-c2ccccc2)n1 9460414 PUIBKUDDFYVPLM-UHFFFAOYSA-N 492.674 5.661 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCC(c2nc3ccccc3s2)CC1 9461454 IYCNKQNYBJXPEB-UHFFFAOYSA-N 495.601 5.256 0 40 JKAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nc2c(C)cccc2s1 9594068 QRCDXFULNXTECO-UHFFFAOYSA-N 493.658 5.405 0 40 JKAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1-c1cccnc1 9713617 KIVNERVTEVIJNX-LVXARBLLSA-N 497.668 6.413 0 40 JKAB CCOC(=O)c1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)c1 9752562 QWZBTQKBWKMAFZ-UHFFFAOYSA-N 491.569 5.165 0 40 JKAB Cc1ccc2c(CSc3nc4nn(-c5ccccc5)c(=O)c-4c4n3CCCCC4)cc(=O)oc2c1C 9955778 PJHRUHVDPKAPGU-UHFFFAOYSA-N 498.608 5.276 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1OC 9973222 YYRSJGUBTOGALF-QTPLJXKRSA-N 483.779 5.926 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)cc1C 10111806 ASYALLHYOLGJDT-JOCHJYFZSA-N 478.658 5.674 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)C(=O)Nc1ccc(C(C)(C)C)cc1 11310796 YIAIDEDLIYWIQI-SFHVURJKSA-N 457.603 5.746 0 40 JKAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)Nc1ccc(OCc2ccccc2)cc1 11347591 XNQWSJANWKVMHL-KRWDZBQOSA-N 470.554 5.916 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccccc3)on2)cc1 11915828 RJCOZRGUZUHGCB-UHFFFAOYSA-N 453.454 5.601 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@]32C(=O)N(C)c3ccc(C)cc32)cc1 12124574 YLIVHOAWJHQCOP-OZXSUGGESA-N 488.385 5.439 0 40 JKAB CC(C)c1cccc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)c1 12136640 HIGOMAKKEMKPMR-UHFFFAOYSA-N 467.614 5.247 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 12192840 UVXUOPYMMDHMMY-HYBUGGRVSA-N 499.792 6.362 0 40 JKAB Cc1cccc(NC(=S)N2CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c1C 12406656 BRNFFKOWYWUOTR-UHFFFAOYSA-N 474.630 5.049 0 40 JKAB Cc1cc(C)cc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 12481779 QBKAHCUWMLRJMV-FPODKLOTSA-N 484.559 7.078 0 40 JKAB Brc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc(Oc3ccccc3)c2)cc1 12617518 DGNFXHUVOGAQKJ-XTEPFMGCSA-N 497.392 7.484 0 40 JKAB COc1ccc2c(c1)c(CC(=O)OCc1nc(C(C)C)no1)c(C)n2C(=O)c1ccc(Cl)cc1 12768294 ALWPOKVSCAIACN-UHFFFAOYSA-N 481.936 5.093 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)O[C@H](C)C(=O)Nc3cccnc3Cl)cc12 12850426 QLWZJIAEHJLZKB-GFCCVEGCSA-N 475.357 5.281 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(-c3nn4c(CC)nnc4s3)ccc2C)cc1Br 12855166 LWHJNYPDNOILRE-UHFFFAOYSA-N 486.395 5.137 0 40 JKAB CCOC(=O)[C@]1(C)CC(=O)[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 12864061 MNTBINLIQTYDBQ-JPNHIYBGSA-N 496.732 6.811 0 40 JKAB biogenic CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(OC)c(OC)c2)cc1 13025524 KXIQJFASZBEMED-SANMLTNESA-N 492.572 5.142 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C(C)=O)cc2)cc1 13026807 LBXUZPNUJWQQSV-AREMUKBSSA-N 458.558 5.492 0 40 JKAB Cc1nc(SCC(=O)N2CC[C@H](C)Sc3ccccc32)c2c(-c3cccs3)csc2n1 13038675 JUACZQDFZAQLEZ-AWEZNQCLSA-N 483.709 6.738 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nc3ccccc3s2)c1 13370529 MGRLTGZFBUNLKB-FMIVXFBMSA-N 465.372 6.386 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 13498346 OXQFDFYVKNRQMV-SANMLTNESA-N 462.615 5.128 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccs3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13499003 WPNDODNNGMAGKH-QHCPKHFHSA-N 478.666 5.347 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)cc2c1 13500657 HWKBZLFBJRLXQV-NDEPHWFRSA-N 498.675 5.598 0 40 JKAB COc1ccccc1CN1C(=O)N(c2ccccc2)[C@@H](N(O)C(=O)Nc2ccccc2)C1(C)C 13511665 ZXNWLVKTMHZUNN-QHCPKHFHSA-N 460.534 5.165 0 40 JKAB COc1ccc(/C=C2/c3ccccc3-c3ccc(C(=O)CCCCN4CCCCC4)cc32)cc1OC 13511835 ZGWIGGITTAKIII-RRAHZORUSA-N 481.636 7.112 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 13562610 VTNGWUAABCYUCV-PMACEKPBSA-N 478.662 5.395 0 40 JKAB CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccc(OC(F)(F)F)cc1 13565051 MTNCATFZDYIYPT-UHFFFAOYSA-N 460.427 6.083 0 40 JKAB CCc1ccccc1NC(=O)c1cc2cc(N(Cc3ccc(C)cc3)S(C)(=O)=O)ccc2s1 13584166 JXRSHUOWDGKRMC-UHFFFAOYSA-N 478.639 5.991 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(OCc2ccccc2Cl)cc1 13684813 PYNOCZRGMHILQO-UHFFFAOYSA-N 460.917 5.694 0 40 JKAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716648 SZMDJAXGGWYKHH-QHCPKHFHSA-N 487.021 5.932 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1SCC(=O)N1CCc2ccccc21 14140828 FLBMVNJCPMUCEU-UHFFFAOYSA-N 456.489 5.639 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1cc2ccccc2o1 14269280 NIGSAYWBQDGCQR-UHFFFAOYSA-N 454.507 5.641 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(Br)cc1 14272318 RVSCHYKWPGQNNC-UHFFFAOYSA-N 465.347 6.642 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Nc3ccccc3Cl)c2)cc1 14373366 VQPDYMARJKZWKB-UHFFFAOYSA-N 458.967 5.125 0 40 JKAB CC(C)(C)c1ccc(/C=C2\S[C@@]3(NC2=O)Oc2ccccc2[C@@H]2CC(c4ccccc4)=NN23)cc1 14904569 MGXXTGCKEFSZMJ-ICLKEBOGSA-N 481.621 6.043 0 40 JKAB COc1cc([C@@H]2CC(=O)Nc3sc4c(c32)CCCC4)ccc1OCc1ccc(Cl)cc1 15085997 LEUFZPZZXPCXCN-IBGZPJMESA-N 453.991 6.342 0 40 JKAB Cc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)NCc1ccc(Cl)cc1 15514533 XBMYIPVRYHGEQZ-UHFFFAOYSA-N 458.945 5.749 0 40 JKAB CCCn1nc2ccccc2c1[P@@](=Nc1ccccc1Cl)(Oc1ccc(F)cc1)C(C)(C)C 15906505 OGADZUWGLYXGMI-MGBGTMOVSA-N 483.955 8.190 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OC(=O)c1ccc(C)cc1 15947089 HFLPWWSNCFGEIT-XMMPIXPASA-N 491.613 5.480 0 40 JKAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)Oc2ccc3oc4c(c3c2)CCCC4)c1 16044590 XJFVBHWAGMPPCC-UHFFFAOYSA-N 494.547 6.401 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)cc4)c3)nc2c1 16611138 PWJMBXNDMJSTOV-INIZCTEOSA-N 459.571 6.144 0 40 JKAB COc1cc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1Cl 16956580 VRPMEPBYFWRQFG-UHFFFAOYSA-N 498.992 5.462 0 40 JKAB CCCCCc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(CCCCC)cc3)c2)cc1 17087287 UNGZGARCALMOFO-UHFFFAOYSA-N 458.598 7.590 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2ccccc2C(F)(F)F)N(C)S(=O)(=O)c2ccccc2)cc1 19936017 LIIZQJWPWYVYIO-JOCHJYFZSA-N 492.519 5.105 0 40 JKAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 20061209 BBTNBTNCQALFQJ-QGZVFWFLSA-N 497.041 6.413 0 40 JKAB O=C(NC(=S)Nc1cc(C(=O)O)c(Cl)cc1Cl)c1ccc(-c2ccc(Cl)cc2)o1 20152431 ZFRSSKBWFZPATI-UHFFFAOYSA-N 469.733 5.732 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(CSc2ccc(Cl)cc2)cc1 20238867 FPNLLRCEFDNESI-UHFFFAOYSA-N 462.467 6.949 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1OC 20462278 UCZYKXNRMFQQSF-KRWDZBQOSA-N 455.551 5.219 0 40 JKAB O=C1C[C@H](c2ccc(F)cc2)Cc2nc3nc(SCc4cccc5ccccc45)nn3cc21 20671418 XGYMNCJVACOUKB-LJQANCHMSA-N 454.530 5.622 0 40 JKAB O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)ccc21 20766831 BZKFTKHYGPEQDN-UHFFFAOYSA-N 479.360 5.526 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O[C@H](C)CC45CC6CC(CC(C6)C4)C5)c3n2)cc1 21789122 BGUAJXSGUIINID-IHAPDJFTSA-N 497.561 6.875 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2s1 22704013 MRWRWFXLGQBCAW-UHFFFAOYSA-N 468.376 6.203 0 40 JKAB COC(=O)[C@@H](N[C@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1)c1cccc2ccccc12 23017686 JUFDASFVZXYPQR-RRPNLBNLSA-N 489.015 5.579 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N(Cc2ccccc2)[C@H](C)C2CC2)n1Cc1ccccc1 24139740 GNNPGIJRKKXABJ-HXUWFJFHSA-N 486.641 5.814 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc5oc6ccccc6c5c4)c23)C1 25747900 SRBGCTAOVJXVTD-KRWDZBQOSA-N 485.609 6.340 0 40 JKAB COc1ccc(S(=O)(=O)c2c(C)c(NC(=O)c3ccc(Cl)cc3)cc(C(C)C)c2O)cc1 26786942 IHZHXXUCBBMRNO-UHFFFAOYSA-N 473.978 5.571 0 40 JKAB CN(C(=O)COC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccccc1 28539629 GASOMHAHAOJBNV-UHFFFAOYSA-N 473.532 5.784 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c2ccccc2)cc1 30758228 JLZBPHUBWPEDQG-VWLOTQADSA-N 476.623 5.401 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 34657419 UXMXXYVAAVNPAM-ZRCGQRJVSA-N 467.631 6.227 0 40 JKAB COc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)S2)c(OC)c1 35043075 DUSCQCGRGMZFOE-JAIQZWGSSA-N 485.905 5.608 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)ccc3o2)cc1 35419905 GWBSDWUCWMHASC-UHFFFAOYSA-N 481.577 6.807 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O[C@H]4C[C@@H](C)CC[C@@H]4C(C)C)c3n2)cc1 36621010 QLSXFBYLNAQCMO-CDXJDZJCSA-N 459.512 6.341 0 40 JKAB CSc1cccc(NC(=O)CSc2ncnc3nc(N(C)Cc4ccccc4)sc23)c1 38654913 VYEPJKCSPQPFBY-UHFFFAOYSA-N 467.645 5.175 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1ccccc1)N1CCCCC1 44086122 BCYREJGNLBJKBM-UHFFFAOYSA-N 456.409 5.406 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(-n2nccc2-c2ccccc2)c1 48343414 DCBHIFJNTIBEJO-UHFFFAOYSA-N 493.394 5.947 0 40 JKAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 58976408 DIKYJWPHCJIAMQ-UHFFFAOYSA-N 457.313 5.444 0 40 JKAB Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ccc(C(C)C)cc3)[C@H]2c2ccc(F)cc2)cc1 64558238 MPAWLOAXFHZYCS-QHCPKHFHSA-N 465.546 5.589 0 40 JKAB COc1ccccc1-c1ccc2nc(C3CCN(C(=O)c4ccc(Cl)c(C)c4)CC3)nn2c1 96155840 KATMRYZZANFFTO-UHFFFAOYSA-N 460.965 5.387 0 40 JKAB Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc(-c4ccccc4)c3)C(=O)[C@H]2ON1c1ccccc1 101250780 XTKLUZXLKMVELW-IARZGTGTSA-N 460.533 5.713 0 40 JKAB CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCC4)CC1 101332404 YEPSWLXLNROCGM-GASCZTMLSA-N 475.969 5.172 0 40 JKAB C[C@@H](NC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F)c1ccccc1 101993749 QUBOFFLQXAYRNO-ZLDLUXBVSA-N 454.905 5.749 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(O)=C2[C@H]1c1ccc(OC)c(OC)c1 102788879 HDHAPOSOUVHWBS-KWMCUTETSA-N 472.541 6.257 0 40 JKAB O=C1S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)N1Cc1ccc(F)cc1 106692563 OKLFCLPCYMSXEP-MSXFZWOLSA-N 494.950 6.858 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCCOc1ccc(C)cc1 106702446 MLTKYFNMHHZFBE-ONUIUJJFSA-N 489.593 6.006 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1ccc(Cl)c(Cl)c1 138726148 GCWAWROSUINKBP-UHFFFAOYSA-N 497.684 5.566 0 40 JKAB CC[C@H](Sc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)C(=O)Nc1ccccc1OC 206591353 RQOJEUCLYJRMEN-FQEVSTJZSA-N 483.590 5.163 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 223207440 XCHANDVVXNLHSY-RUZDIDTESA-N 450.667 5.947 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223245920 WVHOHVJTUUYTGM-PKTZIBPZSA-N 455.027 5.228 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 223326382 UPPHSRQHBCEOOL-IBGZPJMESA-N 485.455 6.413 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 223330403 SPEQUQBCLOIJBF-OAHLLOKOSA-N 471.812 5.359 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 223331539 ZRRDUDRMUZNBIK-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(Oc2ccccc2)cc1 223421718 APCNSNHARAUBSZ-UHFFFAOYSA-N 494.613 5.233 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 223429732 OVAJHALHHDWPIP-UFHPHHKVSA-N 488.697 5.950 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1cccnc1 223476401 OJJANKZQZHHKPA-XZOQPEGZSA-N 481.408 6.216 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 223492739 BJDPAHTVSDCJCR-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)cn2)C1 223988822 SPTFFGRXSFAFAS-KDURUIRLSA-N 457.087 6.016 0 40 JKAB Cc1cccc(CN(C(=O)CCCOc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224245662 ITWYFCACWGZQEH-MUUNZHRXSA-N 486.656 5.709 0 40 JKAB COc1cccc(OCc2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2OC)c1 224259512 VBWJQJFXLDKXDU-UHFFFAOYSA-N 455.510 6.327 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224303151 OSPVVAZMIASAQK-HSZRJFAPSA-N 492.019 5.177 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 224359124 PCTQYOJOUSMIFU-SANMLTNESA-N 477.048 5.827 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1COc1ccccc1 224368713 GGFFBCQKAIYONE-UHFFFAOYSA-N 461.539 5.918 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 224563452 AJNYJQWGLPKKBK-RUZDIDTESA-N 468.663 5.103 0 40 JKAB CCCC[C@@H](CC)CNC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(CC)S1(=O)=O 224575954 KIFCMTPOBGNZRQ-GOSISDBHSA-N 475.054 5.602 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccc(C)c(C)c1 224624776 HTSHUHBOGJSYSZ-UHFFFAOYSA-N 479.020 5.897 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 224737086 FPZVPPGQHVJQKZ-QGZVFWFLSA-N 485.477 5.906 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 224738375 YXHPRZPSKZZMBF-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 224758804 SSPCVMVTCBDHMQ-MUUNZHRXSA-N 472.629 5.354 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1C 224817424 WUVOGGYKZMCDCO-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB Cc1cccc(C(C)C)c1N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)S(C)(=O)=O 224858792 OAKNENHYSMOBPH-UHFFFAOYSA-N 464.631 5.555 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1ccncc1 224861715 ONGIEWLSKJDTKD-JWQCQUIFSA-N 490.032 5.479 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1cc(Cl)ccc1O 224876383 YXSDZSHLAJANOK-RPWUZVMVSA-N 460.990 5.717 0 40 JKAB CCCCc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)cc1 224884756 BORXEMKHRLRKKQ-UHFFFAOYSA-N 494.657 5.113 0 40 JKAB Cc1ccccc1CSCC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCCC1 224979575 YJAKHRVLFOTUSO-JOCHJYFZSA-N 452.664 5.137 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 225171710 ZBWYKPZCDHZHCB-CABCVRRESA-N 471.812 5.358 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 225333918 KPCMYRJLXLCTJQ-CABCVRRESA-N 471.812 5.358 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 225527375 YSWMPGKBCFUBRA-UWJYYQICSA-N 465.421 5.403 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(F)c1)Nc1ccccc1 225533419 RCRNYINBXKQKAT-UIOOFZCWSA-N 485.588 5.013 0 40 JKAB COC(C)(C)CCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1Cl 225555560 NCAYAOHHRLZCIJ-UHFFFAOYSA-N 464.433 7.028 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(C)cc1 225643210 RJSJWAUAOUXHPR-DEOSSOPVSA-N 467.034 5.127 0 40 JKAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 225906805 VJZYDLTUTSYFEE-GOEBONIOSA-N 482.249 5.946 0 40 JKAB Cc1nccn1Cc1cccc(C(=O)N2CCC[C@H]2c2ccnc(-c3ccc(Cl)cc3)n2)c1 257257636 KQMHHRBAUYPYRV-DEOSSOPVSA-N 457.965 5.328 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4CC[C@]3(C)C4(C)C)N[C@H]2c2ccc(Cl)cc2)n1 257311823 ULDZKKIYTBSRHN-ZPBVCUQASA-N 483.100 5.809 0 40 JKAB CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H]5CO[C@@H](C(C)(C)O)[C@H](O)C5)CC[C@]4(C)C3=CC[C@H]12 257533223 RNETYSXHFSDFMM-OJFCXJMRSA-N 472.710 5.698 0 40 JKAB biogenic,in-vitro Cc1ccc(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 260951547 YKQAILIKJSUYHP-JOCHJYFZSA-N 499.076 5.955 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(Sc3oc(C=O)cc3Br)n2)cc1 408553461 ADHQLHSLJDYILH-UHFFFAOYSA-N 459.243 5.490 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(Cl)c3)c2)cc1Cl 408559052 VFGKWXMAUGYCER-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB CCc1s/c(=N\C(=O)c2cccc3ccccc23)n(CC)c1-c1ccc(Br)cc1 408562137 NDHDLRIOMYTNCM-LCUIJRPUSA-N 465.416 6.456 0 40 JKAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408576366 GQHMUZBDLXTVJS-SFHVURJKSA-N 496.394 5.223 0 40 JKAB CC(C)CCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cc(Cl)ccc21 408602248 CPBLPZIGNYWSFZ-UHFFFAOYSA-N 495.794 5.086 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1 408603827 GFGPYVDMQOCGQL-UHFFFAOYSA-N 470.594 5.172 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cc(Cl)c(Cl)cc1Cl 408608736 SABZBWAVIQGFRD-UHFFFAOYSA-N 491.824 5.229 0 40 JKAB C[C@@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC[C@@H](C)C[C@@H]2C1=O 408653835 PZIXATLGYRSPOY-QIJLZVCCSA-N 487.383 5.043 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c(OC)c1 408670318 ZHZJGKOUSSEWQW-MFSJNOQSSA-N 497.588 5.117 0 40 JKAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1Cl 408670370 ZRHMAWINZGTCFP-UHFFFAOYSA-N 457.741 5.246 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(C(=O)Nc4ccccc4)c3)C(=O)[C@H]2C1 408689704 ZDFBCMOICHDQQG-UPVQGACJSA-N 479.536 5.037 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cc(Cl)ccc3C)n2)cc1Cl 408698415 NOSJHJPJRLNIFL-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB CCN(c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 408701271 VGCWVBTXWPTXQZ-UHFFFAOYSA-N 461.008 5.529 0 40 JKAB O=C1c2ccccc2C(=O)N1CCN(C(=O)Cc1cccc2ccccc12)c1cccc2ccccc12 408723842 UFMVKYNMCYQVDV-UHFFFAOYSA-N 484.555 5.865 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1C 409004381 AVPRNGUEMIFFTE-ZDUSSCGKSA-N 452.363 5.864 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409122659 ARGQADLFXUEKHE-QHCPKHFHSA-N 479.650 5.081 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)C34CC5CC(CC(C5)C3)C4)sc3c2CCCC3)cc1C 409125892 BHRWSKCQCIPOKM-UHFFFAOYSA-N 462.659 6.651 0 40 JKAB CCOc1cc(Br)c(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OCC 409131779 YWNRSNXACFJBCY-KGENOOAVSA-N 490.419 5.916 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccccc2OC(=O)/C=C/c2ccc(Cl)cc2)C(=O)O1 409193270 IBZNVULOVFGHGX-DOJIRPKPSA-N 494.330 5.965 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 409195965 XMKMKZFVBCHKOF-VXAIQDGOSA-N 487.939 6.010 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)ccc1OC(=O)c1cccc2ccccc12 409253383 BBXULQRCPGXNRJ-UHFFFAOYSA-N 496.588 6.714 0 40 JKAB S=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCCCCC1 409336734 PZZLAJBKKHAVOQ-UHFFFAOYSA-N 450.658 6.660 0 40 JKAB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccc(C)cc4)C3=O)c3ccccc32)o1 409392416 MJNYOLVURVNVDV-CFRMEGHHSA-N 486.549 5.614 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(C(F)(F)F)cc1)c1cn(CCC(C)C)c3cccc(c13)N2 524733990 KOBVTZKCADBPFP-QHCPKHFHSA-N 481.518 5.906 0 40 JKAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCN(C(C)C)C(C)C)cc3)CC2)c(C)c1 585272437 NGEARYJCVBKMBH-UHFFFAOYSA-N 468.682 5.207 0 40 JKAB O=C(Cc1c(F)cccc1Cl)N1CCCCCOc2ccccc2Oc2ncccc2C1 643589148 ONEUHWWYSCAYJQ-UHFFFAOYSA-N 454.929 5.800 0 40 JKAB CCOc1ccc(CN2CCC3(CCCCc4ccccc4OCCCC(=O)N(C)C3)CC2)cc1 643589186 PJDRWQKHLKQUHK-UHFFFAOYSA-N 478.677 5.712 0 40 JKAB CN(Cc1ccccc1)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 674824 KAOPTXJXSBSXKF-IEBWSBKVSA-N 483.321 6.122 0 40 JKAB O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)Nc1ccc(Cl)cc1 723897 GHCJDWJQXHKBLB-UHFFFAOYSA-N 493.997 6.091 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccccc3OC)cc2c1 880166 MJIBJILSCRGDRV-UHFFFAOYSA-N 477.561 5.084 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)c1C 916203 XNFNEGNEAICSGX-UHFFFAOYSA-N 458.587 5.253 0 40 JKAB Cc1ccc(C(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2-c2ccccc2)cc1 924638 BYJJPOIVNSKTNU-UHFFFAOYSA-N 453.571 5.212 0 40 JKAB Cc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)o1 1016914 FYYFCBBMEBQSHQ-HXUWFJFHSA-N 478.961 5.761 0 40 JKAB aggregator COc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3cc4cc(OC)ccc4nc3Cl)C2)cc1 1246925 WVPAKYWMBAOSIH-QFIPXVFZSA-N 461.905 5.490 0 40 JKAB CCOc1cc(NC(=O)c2c(OC)cccc2OC)c(OCC)cc1NC(=O)c1cccc(Cl)c1 1324539 RQAFBSCYQOYTAY-UHFFFAOYSA-N 498.963 5.659 0 40 JKAB COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 1353295 XHRAHPXHQOWJQF-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)N2CCc2sccc2C)cc1 1442374 MRQPVODQSYZPAW-OAQYLSRUSA-N 498.004 5.127 0 40 JKAB Cc1cc(C)c(C(=O)Oc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)c(C)c1 1772198 UYTUMISROQNNEQ-UHFFFAOYSA-N 456.538 7.027 0 40 JKAB COc1cccc(OC(=O)NC(Sc2ccccc2)(Sc2ccccc2)C(F)(F)F)c1 2049943 KZGADVPVVYEJSH-UHFFFAOYSA-N 465.518 6.584 0 40 JKAB Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc3c(Br)cccc23)c1 2081707 WMEQHRUYMPHCLE-UHFFFAOYSA-N 459.343 6.415 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)c4cccc(OC)c4)sc3n2)cc1 2119131 YFFDROVFPLRBFO-UHFFFAOYSA-N 466.562 6.461 0 40 JKAB Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 2158543 KREORIZQHGJZCQ-UHFFFAOYSA-N 479.315 6.761 0 40 JKAB biogenic COc1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1 2233064 NWPUPBAILXTNMI-UHFFFAOYSA-N 453.365 5.393 0 40 JKAB CC(C)[C@@H]1Cc2c(sc3nc(SCC(=O)c4ccccc4)n(Cc4ccccc4)c(=O)c23)CO1 2320529 TVWOFZJHBKHZMF-QFIPXVFZSA-N 490.650 5.579 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 2452124 FIIBZTMIFSPUEE-UHFFFAOYSA-N 470.642 6.625 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1Cl 2452179 VRECSMSBYIIYOI-UHFFFAOYSA-N 489.384 5.633 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 2452446 VZKRNOZVDSJQLZ-UHFFFAOYSA-N 478.577 6.457 0 40 JKAB COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)nc1C 2703737 HPYPUMNBWYFOFP-FQEVSTJZSA-N 474.538 5.218 0 40 JKAB COc1cc(/C=C2/N=C(c3cccs3)OC2=O)cc(Br)c1OCc1ccccc1C 2741381 SAETZZBMTVDSMK-WOJGMQOQSA-N 484.371 5.751 0 40 JKAB CCCOC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc(C)c1-c1ccccc1 2761932 CVTOGOJYDIAQLY-UHFFFAOYSA-N 469.606 7.061 0 40 JKAB CCOc1ccc(-c2c(C)sc(NC(=O)[C@@H](C)Oc3ccccc3)c2C(=O)OC(C)C)cc1 2768733 HOLQPDCVBQAUEV-QGZVFWFLSA-N 467.587 6.093 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)COc3ccc(Cl)cc3C)c2C(=O)OC)cc1 2889784 QCTNGQXUCBFKPT-UHFFFAOYSA-N 473.978 5.970 0 40 JKAB O=C(O)c1ccccc1C(=O)Nc1ccc(C(=O)N(c2ccccc2)c2ccc3ccccc3c2)cc1 3143273 JKFWCIGPJOVPST-UHFFFAOYSA-N 486.527 6.769 0 40 JKAB S=C(NC[C@@H]1CCCO1)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2 3227218 UZQXOQWBJKPJSG-QFIPXVFZSA-N 486.641 5.162 0 40 JKAB CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(SC(F)F)cc1)c1ccccc1 3248108 XIXLLJZKYFGMDI-UHFFFAOYSA-N 483.565 5.456 0 40 JKAB O=C(NCc1cccc(CNC(=O)c2cc(F)c(F)cc2Cl)c1)c1cc(F)c(F)cc1Cl 3258725 RLGBSKVMRJBFHC-UHFFFAOYSA-N 485.264 5.410 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ncc(Cl)cc2Cl)c(C)c1 3258808 FQYXMFNVIQZFTA-UHFFFAOYSA-N 498.439 5.908 0 40 JKAB Cc1cc(N(Cc2ccc(Cl)cc2)c2nc3ccccc3nc2Cl)n(-c2ccccc2)n1 3290181 ZNTHFFSYOWBQNY-UHFFFAOYSA-N 460.368 6.769 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)c1ccc(Br)s1 3292779 RIAASKYCCAFVLT-UHFFFAOYSA-N 480.428 6.388 0 40 JKAB Cc1ccccc1-n1c(SCCOc2ccc(Br)cc2)nnc1-c1ccncc1 3294803 HQFNHAWYEZICRP-UHFFFAOYSA-N 467.392 5.571 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3-c2ccccc2)cc1C 3344724 UOLGRSGMONVVMI-UHFFFAOYSA-N 490.563 5.808 0 40 JKAB Cc1ccc(C)c(-n2c(SC[C@@H]3CCOCO3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1 3352616 FMGQMMUHIOKTDV-WBVHZDCISA-N 456.633 5.044 0 40 JKAB O=C(CCNC(=O)c1ccccc1Cl)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 3432516 JVERQDNWWJFHKT-UHFFFAOYSA-N 468.022 6.270 0 40 JKAB Brc1ccc(-c2csc(N3CCN(c4nc(-c5ccccc5)cs4)CC3)n2)cc1 3627218 PLXOVSVWLHLNNV-UHFFFAOYSA-N 483.460 6.023 0 40 JKAB O=C(CSCCCCCCSCC(=O)Nc1ccc(F)cc1F)Nc1ccc(F)cc1F 4118522 CXCOFCNCKPICDG-UHFFFAOYSA-N 488.572 5.847 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccccc1OC(F)F 4786624 WEMHRPWSRQCQHE-HSZRJFAPSA-N 476.483 5.574 0 40 JKAB CC(C)(C)c1ccc(C(=O)N(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1 6075339 QJHJEKLDHRENCG-UHFFFAOYSA-N 461.030 7.608 0 40 JKAB CCc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 6134890 FWEGIGWEKXASCH-UHFFFAOYSA-N 455.627 6.107 0 40 JKAB CCCc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2c(=O)n1Cc1ccccc1Cl 6510997 AQPXDWAVUYXCDY-UHFFFAOYSA-N 466.368 5.956 0 40 JKAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 6878482 ISVOIRYHNKYUPW-UHFFFAOYSA-N 485.038 5.418 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cc(C)c(C)cc3C)cc12 8439079 PGWHVEYIXVMQSH-UHFFFAOYSA-N 475.566 5.905 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 8590393 SXHQTCSJIUXPDF-SANMLTNESA-N 487.527 5.517 0 40 JKAB Cc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)n3CCc3ccccc3)o2)cc1 8724364 VAIBNUSGEVMOPG-UHFFFAOYSA-N 454.555 5.290 0 40 JKAB O=C(/C=C/c1ncc(C(F)(F)F)cc1Cl)Nc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 8733715 ZSEJPRCCUGMXRA-VOTSOKGWSA-N 487.787 6.612 0 40 JKAB COc1ccccc1OCCCCn1c([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21 8754981 ICGPNTJKKGYUMB-HXUWFJFHSA-N 490.003 6.078 0 40 JKAB COc1ccc(OC)c(-c2c(C)c3cc(OC(=O)c4c(OC)cccc4OC)ccc3oc2=O)c1 8791322 CSKAMENYUZYRPU-UHFFFAOYSA-N 476.481 5.022 0 40 JKAB biogenic CCOc1ccc2nc(Cl)c([C@@H]3CC(c4ccccc4)=NN3C(=O)c3cccs3)cc2c1 8830167 ISDHNTLTLPEJQF-QFIPXVFZSA-N 461.974 6.340 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(I)cc1C 8832258 LCTGSNQPJSKLPK-FPYGCLRLSA-N 472.120 5.023 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2Cl)CC1 8832501 QCOSBDZZUZAFLW-XBXARRHUSA-N 466.796 5.357 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2cc(C)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 8870332 HAOODDXSQCLWMN-UHFFFAOYSA-N 491.609 6.683 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c2ccccc2S1 8894149 JZROWHHEXOHDHN-INIZCTEOSA-N 475.643 5.771 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)ccc3o2)c(C)c1 8899929 WCGBHSAMOHRJJD-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 8902813 CYVONADHVRRQJF-LLVKDONJSA-N 476.341 5.854 0 40 JKAB COc1cc(C(=O)Oc2cc(-c3cccs3)cc(=O)c3c(C)oc(C)c23)cc(OC)c1OC 9129923 KHZLDKBIBIMJOB-UHFFFAOYSA-N 466.511 5.383 0 40 JKAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 9144744 ALFJBQAPZNRYGG-UHFFFAOYSA-N 452.557 5.310 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1OC 9158033 HKJVTHSMXOVXCA-KDYSTLNUSA-N 494.975 6.007 0 40 JKAB CSc1nc2n(n1)[C@@H](c1cccs1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccc(Cl)cc1 9187252 SBYSVNBFGREJBR-SFTDATJTSA-N 499.448 6.928 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1ccc(F)c(F)c1 9218205 GOLZSHQSDAKZGN-UHFFFAOYSA-N 475.904 5.405 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1 9238200 YMZVQBCBNCBXCI-DHIUTWEWSA-N 455.587 5.268 0 40 JKAB C[C@H](NC(=O)CSCc1cc(=O)oc2cc3c(cc12)CCC3)c1ccc(Br)cc1 9244540 GLLAYOQWFVASAG-AWEZNQCLSA-N 472.404 5.155 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(-c4cc5ccccc5cc4O)nc3c1[C@H]2c1ccccc1 9281114 AMMYDOCSCXDLAS-DEOSSOPVSA-N 458.477 5.642 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1-c1ccc(Cl)cc1 9309119 UBOQCEPSGBPALD-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB CCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 9435664 JDAXQRFGGABXRE-KRWDZBQOSA-N 470.610 5.237 0 40 JKAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)C(=O)N1CCc2ccccc2C1 9507303 YRYWVYYOJPMYKO-MRXNPFEDSA-N 468.022 5.231 0 40 JKAB CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 9547063 KSTBENLSPPGYJN-UHFFFAOYSA-N 474.561 5.260 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1ccc(Br)cc1)Nc1ccc(F)cc1 9599250 XHPRRGUBIAZBEQ-UHFFFAOYSA-N 474.399 5.822 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1OC 9601111 QTOKPZNDCMBLNR-UHFFFAOYSA-N 454.379 5.258 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N[C@H]2CCCc3ccccc32)n1-c1ccccc1 9631866 JGWLOJNHJWRTAY-QHCPKHFHSA-N 470.598 5.229 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4c(Cl)cccc4Cl)cc3N2)cc1 9781204 BXACOZOCTMIUEI-DOTOQJQBSA-N 469.294 6.411 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)Nc1ccc(N2CCCC2)cc1 9782789 XEEFZWCLUOLUGV-UHFFFAOYSA-N 451.596 5.374 0 40 JKAB C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 9823211 QWMHRVMCUUDNSI-HNNXBMFYSA-N 450.612 5.093 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc(Cc3cccs3)n2C2CC2)cs1 9871404 KUUPVQHZKIENGE-UHFFFAOYSA-N 467.645 5.699 0 40 JKAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 9877353 CLWQLNIIWXVFOA-JOCHJYFZSA-N 497.668 6.040 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4Cl)cc3)nc2c1 9892136 WZUOZRQSLAPUPB-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Cl)c4Cl)ccc3o2)cc1 9892159 OJKVDHHLSDTHTI-UHFFFAOYSA-N 472.353 5.937 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccc(Cl)cc3)nc1SCC(=O)Nc1ccc(F)cc1)O2 9969368 GNOVYOGBCFYSTP-UHFFFAOYSA-N 491.975 6.672 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 10112328 NFERIZRTTLRFQF-UHFFFAOYSA-N 480.586 5.150 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 10361411 QCTWVNXFOGJZHU-UHFFFAOYSA-N 471.022 5.901 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 10367572 DUUHTWYJCICYKQ-UHFFFAOYSA-N 469.777 5.629 0 40 JKAB CCOc1cc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc(OCC)c1OCC 11617398 OVFREMLYROGKDC-UHFFFAOYSA-N 471.623 5.454 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)Nc4c(C)cccc4C)sc3n2)cc1 12249974 YZHOFAPZPHSHGS-UHFFFAOYSA-N 477.633 7.698 0 40 JKAB CC(C)c1ccc(-c2nc(CC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cs2)cc1 12391028 WXHYJHVZLOZYKC-UHFFFAOYSA-N 455.023 5.640 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)c1 12476414 QLZBZPNSGRLHBE-VWLOTQADSA-N 482.671 5.580 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 12476838 ZQHDMSIOZALGOG-XMMPIXPASA-N 454.567 5.242 0 40 JKAB Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@H](C)CCCC(C)C)nnc23)c1 12610221 XLJOLBVTDWIKAV-HXUWFJFHSA-N 491.661 5.073 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4cccc(C)c4)n3CCOC)ccc21 12619423 DDYMYOXZTLSBJK-UHFFFAOYSA-N 499.640 5.759 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1c(CC)cccc1CC 12653570 RYHMLUAUQXLRNU-UHFFFAOYSA-N 498.668 6.432 0 40 JKAB CCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C 12738658 KQAKFSNWSZUIJV-UHFFFAOYSA-N 471.630 5.477 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N(CC(F)(F)F)[C@H](C)C2CC2)n1Cc1ccccc1 12790547 QQBOZXIQCCAPCH-OAHLLOKOSA-N 478.540 5.176 0 40 JKAB COc1ccc(OC)c([C@@H](C)NCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)c1 12907762 DEXQIASHXPGMTB-CYBMUJFWSA-N 455.967 5.173 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)CCCSc1nc2ccccc2s1 13068551 GXYANTTZQLYCOK-ZDUSSCGKSA-N 464.996 5.401 0 40 JKAB Cc1ccc(Cn2c3ccccc3n3c(SCC(=O)Nc4ccccc4C(F)(F)F)nnc23)cc1 13084139 PQPSYMCTQFMGRZ-UHFFFAOYSA-N 495.530 5.790 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CCN(c2ccccc2)CC1 13113064 IMSHQHSLGUSGRJ-UHFFFAOYSA-N 484.021 5.006 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccco3)o2)cc1 13117471 AIUFHHWRXSFSQU-JOCHJYFZSA-N 488.569 5.040 0 40 JKAB COc1ccc(/C=C2\OC(=O)C(c3ccccc3)=C2c2ccccc2)cc1OCc1ccccc1 13129122 KTPNMLPLKQAWSA-RRAHZORUSA-N 460.529 6.783 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1oc2ccccc2c1CSC1CCCCC1 13149093 JETDDTAYVAITNO-UHFFFAOYSA-N 488.005 6.456 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 13668365 LITSVEDGJGQTHR-QFIPXVFZSA-N 482.605 5.674 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13679361 QWYNPXIRBMUFJT-CYBMUJFWSA-N 495.350 5.193 0 40 JKAB CC[C@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716734 UENRPHUZKKXUAF-HSZRJFAPSA-N 452.576 5.279 0 40 JKAB CC1(C)[C@@H](N(O)C(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1Cc1cccc(C(F)(F)F)c1 13739042 PNDSLCYIMIPZSL-JOCHJYFZSA-N 498.505 6.176 0 40 JKAB CC(C)[C@H]1C[C@@](CCNC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)(c2ccccc2)CCO1 13756991 WPCFFSFHFWXIIL-QRQCRPRQSA-N 490.258 6.588 0 40 JKAB COc1ccc(C(=O)N(c2ccccc2)[C@H]2C[C@@H](C)N(C(=O)/C=C/c3ccco3)c3ccccc32)cc1 13766286 RZYOADPFJBHZKX-JKOCSSDNSA-N 492.575 6.515 0 40 JKAB Clc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4c(c3)OCO4)=NN12 13776901 MMJAEQLOKPMUPY-XXBNENTESA-N 483.749 6.074 0 40 JKAB O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 13940692 ZBVPZTVHJSGIED-KBNXYMMQSA-N 462.927 7.055 0 40 JKAB CCCOC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 13942760 QGEYEBYRHNJYMR-NRFANRHFSA-N 475.372 5.603 0 40 JKAB C[C@H](Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)C(=O)Nc1ccccc1-c1ccccc1 14245131 VHFDRSRRDHOLMS-HNNXBMFYSA-N 484.071 7.103 0 40 JKAB CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2Cl)CC1 14277224 OLPCQYALANYIAN-UHFFFAOYSA-N 489.428 5.132 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)COc1c(Cl)c(C)c(Cl)c(C)c1Cl 14277725 LZHFEVJGTIHGRN-UHFFFAOYSA-N 490.774 6.793 0 40 JKAB CCC[C@@H](CNC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 14358447 JUEIJUVSIHDAES-INIZCTEOSA-N 484.807 5.853 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1nc(CC(=O)N2CCC(Cc3ccccc3)CC2)cs1 15880673 RRAAIONBIAYNOR-UHFFFAOYSA-N 469.010 5.464 0 40 JKAB Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 17052147 DZPNAAXRBJWVPG-UHFFFAOYSA-N 485.535 5.255 0 40 JKAB c1ccc(COC[C@@H]2O[C@@H](c3ccccc3)C[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1 17223929 PWGCIYZSXZNVPZ-FYZVQMPESA-N 494.631 6.904 0 40 JKAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cc(-c3ccccc3Cl)co2)c1 18191072 XVALKMXQCACHQQ-QHCPKHFHSA-N 491.935 5.136 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)c2ccccc2)cc1 20453488 NBDSKTCWBSXNRU-PXJZQJOASA-N 482.605 5.882 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1 20454392 ZZGXZUFORYDKGU-XMMPIXPASA-N 469.006 5.038 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 21306117 FVIAYMAWZWSCKN-HNNXBMFYSA-N 479.385 5.509 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(-c2nc3cc(C)c(C)cc3o2)ccc1C 21578600 HGVAKPMLFWXXMO-UHFFFAOYSA-N 455.341 6.988 0 40 JKAB CC(C)c1ccccc1N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)cc1 22027894 RLAHWIGNDUKJQH-DEOSSOPVSA-N 453.811 7.582 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)[C@H]3CCCN(c4ccc(C)cc4)C3)C3CCCC3)n2)cc1 22256195 MSVXEQSKYFXLSO-QFIPXVFZSA-N 474.605 5.241 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccc(C)c(Cl)c2)cc1 22277973 HNOUAYXXTMUCTI-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB C[C@@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1 24829539 ZMIDWOGXWBEWLO-OAHLLOKOSA-N 459.472 5.009 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)n1-c1ccc(F)cc1)N(C)C 24876215 UDFVTXOFEJFCFF-SJORKVTESA-N 485.654 5.039 0 40 JKAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2cccnc2)cc1)N1CCCCC1 27019211 ITZOACORDLJULN-SGEDCAFJSA-N 490.654 5.067 0 40 JKAB CCc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2C)cc1 27525201 XYGURDQCZTXSOW-UHFFFAOYSA-N 493.032 6.101 0 40 JKAB COc1ccc(-c2noc(CCCCCNC(=O)c3ccc(SCc4cscn4)cc3)n2)cc1 29352706 LZAFFZSPBDWYDV-UHFFFAOYSA-N 494.642 5.637 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCN(Cc5ccccc5)CC4)c(C)c3cc2c1C 30819253 MEGSAFAXBDVTQN-UHFFFAOYSA-N 472.585 5.050 0 40 JKAB CCc1c(C)sc2c1c1nc(-c3cccnc3)nn1c(=O)n2Cc1c(Cl)cccc1Cl 32070264 NRLWHYABRXVDQG-UHFFFAOYSA-N 470.385 5.394 0 40 JKAB CC(C)c1ccc(/C=C2\S[C@@]3(C(=O)Nc4ccccc43)N(c3ccc(Cl)cc3)C2=O)cc1 32598066 CIIUHSBWUVFLNZ-OFCKJYIJSA-N 460.986 6.389 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccccc3OCc3ccc(C)cc3)C2=O)o1 33415029 BUFNFYAVGGEZGZ-LPYMAVHISA-N 463.511 5.190 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)nnc1-c1cccs1 33668273 YBPRXJMVHPUUEP-UHFFFAOYSA-N 469.661 5.806 0 40 JKAB O=C1C[C@@H](c2ccc(Br)cc2)N[C@@H](c2ccc(Br)cc2)[C@@H]1c1ccccc1 33901424 GWXVHIWWZSJFAP-WWNPGLIZSA-N 485.219 6.340 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)c1cccc(Cl)c1 35269524 MFALAPRWUSPYGS-UHFFFAOYSA-N 451.309 6.758 0 40 JKAB C[C@@H](CC(=O)N1C(=O)OC[C@H]1Cc1ccccc1)c1cn(C(=O)OC(C)(C)C)c2ccccc12 36040020 OMLXLFFQXLSSDW-AZUAARDMSA-N 462.546 5.508 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(C3CC3)nc3onc(-c4ccc(OC)cc4)c23)sc2c1CCC2 36619343 ICSKOYLHGYRUMY-UHFFFAOYSA-N 489.553 5.365 0 40 JKAB C[C@H]1[C@@H](OC(=O)c2ccccc2)CC[C@]2(C)[C@@H]1CC[C@@H]1C[C@H](OC(=O)c3ccccc3)CC[C@@]12C 37246183 KLWFOZGDHXPYQR-KGZGKLCPSA-N 474.641 7.090 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 38756787 DZKHAWFENQTAKI-OAHLLOKOSA-N 477.007 5.269 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(NC[C@H](c4cccs4)N4CCOCC4)ncnc32)c1 41098036 YWVUAXVCVMNBFF-RUZDIDTESA-N 495.652 5.943 0 40 JKAB CCc1ccc(NC(=O)CCNC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)cc1 41156853 PEZVIJRMWZYLJC-UHFFFAOYSA-N 469.010 5.052 0 40 JKAB C[C@@H](CCc1ccccc1)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2CCc2ccccc2)C1=O 43741079 FITVVARDQARDLR-UNUDWIFVSA-N 491.635 5.459 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 44899844 XOOSTGCFZMOVQA-QHCPKHFHSA-N 456.995 5.111 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1OC 44903928 JYYNOEQGIBOFFG-FQEVSTJZSA-N 490.600 5.206 0 40 JKAB COc1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc(OC)cc2)cc1 51330401 MHVBKKGGIXDPCB-BWQDQZFBSA-N 469.541 6.413 0 40 JKAB COc1ccc2oc(-c3cccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)c3)nc2c1 57335561 ALYVNNPENKBYHF-UHFFFAOYSA-N 481.346 6.062 0 40 JKAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(C)cc5)oc4C)ccn3n2)cc1 64977357 YKUMHPNXORFVQQ-UHFFFAOYSA-N 468.557 5.662 0 40 JKAB CCc1cccc(CC)c1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2O1 64986181 OHUQKCLUJVOKOE-XMMPIXPASA-N 499.032 5.368 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1cccc(NC(=O)NCc2ccncc2)c1 65575738 ZPHPIRPADIFSJZ-UHFFFAOYSA-N 450.542 5.564 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cn1-c1ccc(Cl)cc1 67245413 MJDNTLALLQKEMT-UHFFFAOYSA-N 467.834 6.380 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2N(C(=O)OC(C)(C)C)C2CCC2)cc1 72215540 CICLYRMCLZADOA-HSZRJFAPSA-N 485.650 5.600 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3cc4ccc(OC)cc4nc3Cl)C2)c(OC)c1 89467142 FRQOOFDSXZGNCV-JOCHJYFZSA-N 491.931 5.499 0 40 JKAB Cc1ccccc1OCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 95946754 XXYWFZIJPIZLPD-IVZAZOKTSA-N 472.535 6.475 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccs4)[C@H]3C2=O)cc1 101038544 ZJEZDPAHFJVQDT-SMIHKQSGSA-N 462.571 5.368 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(C4CCCCC4)[C@@]2(C)Oc2ccc(Cl)cc23)c(C)c1 101353161 OEGXXOLJFWXUNZ-FXSPECFOSA-N 484.065 5.884 0 40 JKAB COc1ccc(C(=O)Oc2ccc([C@H]3Nc4ccccc4N=C4CC(C)(C)CC(O)=C43)cc2)cc1 102645787 FEHHFCIELSHXHI-HHHXNRCGSA-N 468.553 6.786 0 40 JKAB O=C(O)CCC(=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 105592165 LLZZKDDEAGYORC-OOKCMDACSA-N 457.357 5.981 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 106687971 BTCBWEJGELBXIY-NVMNQCDNSA-N 482.783 5.746 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O)Nc1ccccc1 106711662 MQKPGLPOFDYANK-HMAPJEAMSA-N 462.502 5.080 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccc(Br)cc1 106725168 QYHVXTIUHZBHFU-XKZIYDEJSA-N 498.373 6.404 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1sc2cc(Cl)ccc2c1Cl 107614865 PGWGPRLRYMBOLB-UHFFFAOYSA-N 489.836 8.391 0 40 JKAB CC(C)[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 107974544 SHSJRWQWKITJDD-SFHVURJKSA-N 483.852 6.195 0 40 JKAB CCCCCCn1[nH]c(C)c(C(c2ccc(OC)cc2)c2c(C)[nH]n(CCCCCC)c2=O)c1=O 138889805 KOHHMHVTLOSBEE-UHFFFAOYSA-N 482.669 5.632 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1 222415778 KBNXUEXAFAGRSV-QFIPXVFZSA-N 491.495 5.323 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222933469 WFMUZMBKDFYTAM-QGZVFWFLSA-N 479.448 5.828 0 40 JKAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 222941002 RKZWFRPJJYMQTE-RTWAWAEBSA-N 455.967 5.322 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 223396803 HEOACKXVQBGEIB-MHZLTWQESA-N 493.047 5.618 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1Cl 223453155 QVGXZADROWZZCA-XZOQPEGZSA-N 463.969 5.233 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 223576557 CJTZHMQGEXOCMC-QDPGVEIFSA-N 491.075 6.054 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)NCCOc1ccc2ccccc2c1 223614205 QCXXEVKLXJUJAR-UHFFFAOYSA-N 450.332 5.330 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1 223881335 ZPDXIKKLMNWDHE-DNQXCXABSA-N 471.538 5.011 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1ncc(Br)cc1Cl 223975468 JGSPOHCYASGENO-UHFFFAOYSA-N 459.240 5.949 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1Cc1ccco1 224005522 ILMHBUYNQFQVEK-JWQCQUIFSA-N 472.570 5.047 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2sccc2C)ccc1NC(=O)C(C)C 224078334 MARBOQPGGKXQDH-SFTDATJTSA-N 450.633 5.532 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)s1 224078472 XQOGMUKXKQUPHM-FGZHOGPDSA-N 450.633 5.532 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224113037 ZDDYPTFSGMUASB-NRFANRHFSA-N 463.405 5.238 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224160340 IGFWTDASJHVDAQ-HHHXNRCGSA-N 488.697 6.032 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)cc1 224189455 CRSJNQFMMHKXIB-RPWUZVMVSA-N 455.539 5.305 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 224410779 XYSTYEQYXVZACH-VWLOTQADSA-N 481.011 5.576 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 224442458 WRUYBBYSESJBFH-HSZRJFAPSA-N 477.432 5.411 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1cccc(Cl)c1 224488335 ITKKGJCWJCJRFH-UHFFFAOYSA-N 460.755 6.333 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccc(C(C)(C)C)cc1 224524704 NBFLZSSYZIZNSK-UHFFFAOYSA-N 485.668 7.057 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 224594760 OIXGPRUNAIXEBS-XZOQPEGZSA-N 469.595 5.365 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl 224615576 KMBVPJKWYOBONT-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1c1ccc(Oc2ccccc2)cc1 224644525 APEXRDSSLMISKI-VMPREFPWSA-N 494.664 7.358 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224735887 PSLZCWGXPMKGNA-AWEZNQCLSA-N 486.237 5.240 0 40 JKAB Cc1cccc(N2CCN(C(=O)CCc3ncc(-c4ccc(Br)cc4)o3)CC2)c1C 224882097 LMXKPSBVSSNPTP-UHFFFAOYSA-N 468.395 5.002 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)ccc1F 224893725 QTJADZFNLCYWNW-BJKOFHAPSA-N 497.426 6.804 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc2c(c1)oc1ccccc12 225149725 LMKQLHAIPSGLLX-UHFFFAOYSA-N 492.597 5.341 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)N[C@@H](C)CC)cc1 225272351 GXVOICJFBSAEOH-IRXDYDNUSA-N 465.421 5.267 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 225297833 JJHHBCJYYXBWEN-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 225313834 MRZLBDIELDHSJT-DLBZAZTESA-N 467.462 5.726 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1C 225487943 YERDCEKDORFIOV-HHHXNRCGSA-N 490.619 5.378 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc(C)c1Cl 225671026 JUSRFSJIRYSHPZ-SFHVURJKSA-N 465.421 5.179 0 40 JKAB CC(C)c1ccc(N(CC(=O)NC(C)(C)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 225824278 VFOLAFAVZGZFGV-UHFFFAOYSA-N 464.631 5.143 0 40 JKAB C[C@@H](NC(=S)Nc1nc(N2CCc3ccccc3C2)cc(C(F)(F)F)n1)c1ccccc1 225963640 CWSDEIALEAQWAJ-OAHLLOKOSA-N 457.525 5.106 0 40 JKAB O=C(O)[C@@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)Nc1ccc(Br)cc1 247428978 UDZMUZLAPFJGPK-CJRSTVEYSA-N 476.370 5.842 0 40 JKAB Cc1cc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)nc2c(C)cccc12 254808679 WBJYOIZPYCGELP-GFMQTGSDSA-N 497.620 6.953 0 40 JKAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCCN3[C@H](C)CCC[C@H]3C)CCOCC2)cc1 257247620 IZUNXDQWJLQMCA-DHIUTWEWSA-N 496.667 5.610 0 40 JKAB COCC(=O)N1CCC2(CC1)CN(Cc1cccc(-c3ccccc3)c1)C[C@H]2c1ccccc1 257311248 UIQNWWHFCXKDRT-NDEPHWFRSA-N 454.614 5.208 0 40 JKAB CC[C@@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cccc(Cl)c1)S(C)(=O)=O 260798383 SKXHDQBAWZFOMJ-SFTDATJTSA-N 479.042 5.083 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)C(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1 260904017 ZSXZXXHMKGBDCE-OAHLLOKOSA-N 476.948 5.023 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 408543415 OYGQIFOVGPZXOC-UHFFFAOYSA-N 487.581 5.073 0 40 JKAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1 408559566 WASKTCBKQLOXTE-UHFFFAOYSA-N 497.773 5.076 0 40 JKAB CCc1s/c(=N\C(=O)c2cc(Cl)ccc2OC)n(CC)c1-c1ccc(Br)cc1 408561325 HTUJIZUHCAQZQC-FLFQWRMESA-N 479.827 5.965 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1cc(Br)ccc1OCc1ccccc1 408585448 DWAHQAWEOPHIDM-UHFFFAOYSA-N 451.147 6.587 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(C)C)C2=O)c1 408600037 RRXGPYWGWIMXCO-RGVLZGJSSA-N 456.589 5.118 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccccc2)cc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408635264 YSOHYSYDPGBEDL-STZFKDTASA-N 463.946 5.922 0 40 JKAB O=C(Nc1ccccc1Cl)c1nc(-c2ccc(F)cc2)n(-c2ccc(Br)cc2)n1 408699160 RROBDHYEWNLCTM-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1 408751192 XNXFAYWNXQSGCF-RTWAWAEBSA-N 476.623 6.571 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2ccccc2c1 409023158 QMTKAPBXSRBIMD-UHFFFAOYSA-N 450.947 5.327 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4cccc(F)c4)c4ccccc34)N(C)C2=S)cc1 409032481 CFJATRNEQAMHLF-QQXSKIMKSA-N 485.584 5.832 0 40 JKAB Cc1cccc(COc2c(Cl)cc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)cc2Cl)c1 409066009 JSNRCNJNERECPU-SRZZPIQSSA-N 487.770 6.632 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1c1ccccc1Cl 409073924 UPGYIRPUJGIHII-BKUYFWCQSA-N 456.350 6.813 0 40 JKAB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Cl)cc1 409085923 XJUSDLGHVTWPTC-MOSHPQCFSA-N 456.995 5.318 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2ccc(Cl)cc2)cc1 409103996 XYOPHIWDLITCRI-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB CCCc1sc2nc(SCc3cccc(F)c3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409109992 PBZORYFRHPXUHQ-UHFFFAOYSA-N 454.592 6.148 0 40 JKAB O=C(CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1ccccc1Cl 409182858 PFSGBGROOGHADC-DEOSSOPVSA-N 456.325 5.880 0 40 JKAB CCOc1cc(Br)c(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 409192349 WOEYMOUCNUXQNS-VCHYOVAHSA-N 482.783 6.141 0 40 JKAB CCCOc1c(I)cc(CNc2ccc(Br)cc2)cc1OC 409193991 JUCCLQIZDYCDQA-UHFFFAOYSA-N 476.152 5.463 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O 409250629 NGQBNMSGKPQYOU-LICLKQGHSA-N 456.778 6.672 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C(=O)N1Cc1ccccc1 409251344 PIEPLDLEQPPURZ-FYJGNVAPSA-N 481.321 5.260 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 409389614 QPZDWEAKMSHNLT-UHFFFAOYSA-N 468.594 5.089 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2Cl)c1C 409409596 IMJHCRSOPOWTMM-UHFFFAOYSA-N 450.894 5.288 0 40 JKAB COc1ccc(C(C)C)cc1CN1CCCCCCCN(C(C)=O)c2cc(CO)ccc2C1 643563783 VBFQWTGWSDXMCI-UHFFFAOYSA-N 452.639 5.630 0 40 JKAB CC(C)CC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1 643570755 QTMHNUDOEBZJAX-UHFFFAOYSA-N 480.668 6.088 0 40 JKAB CCN1CCCCN(C(=O)CCc2ccccc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582973 XMEOETPGSZKKLY-DEOSSOPVSA-N 450.623 5.197 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)c2c(F)cccc2F)Cc2ccccc21 643588628 IPACJEUVUKLBMA-UHFFFAOYSA-N 456.577 6.341 0 40 JKAB O=C(COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1)Nc1ccc(F)cc1 637778 HBGXGEGIYOXXQP-MHZLTWQESA-N 467.500 5.614 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)cc1 637790 GPDWOZIETHTWLT-MUUNZHRXSA-N 497.526 5.623 0 40 JKAB Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1 655458 NVPGWBLMOBJXLZ-UHFFFAOYSA-N 491.379 5.153 0 40 JKAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2)N(Cc1ccccc1)Cc1ccccc1 673812 IMRLZDBUOAJSTQ-NOZRDPDXSA-N 490.529 6.386 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1 800097 PYXZONYPBSWVTN-QGZVFWFLSA-N 478.458 5.852 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F)N1CCSCC1 867041 MLXIHIJZXUEDAB-CHWSQXEVSA-N 465.328 5.039 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1OC 900822 RRUDKEYSTUADDA-CYBMUJFWSA-N 463.481 5.299 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1CCc1ccccc1)Nc1ccccc1Cl 905428 MSCIZPUUKGZZJH-UHFFFAOYSA-N 455.008 5.634 0 40 JKAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1-c1ccccc1 906721 GKHGRPBNJUWTML-UHFFFAOYSA-N 474.586 5.283 0 40 JKAB Cn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 1243406 DZKMIYHPCUWSFA-UHFFFAOYSA-N 491.638 5.303 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)Nc3ccccc3Cl)cc2c1 1327335 ODTUHWRIDHAVIV-UHFFFAOYSA-N 453.951 5.486 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)Nc3ccc(F)cc3)cc2c1 1327704 QBSJRCKAXQGOGR-UHFFFAOYSA-N 473.548 5.651 0 40 JKAB Cc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2cccc(F)c2)cc1 1333123 NWCUHHKZLOUVMM-XMMPIXPASA-N 458.468 5.090 0 40 JKAB O=C(CSc1nc(COc2ccccc2)nc2sc3c(c12)CCCC3)NC1CCCC1 1339838 JYGZYEOIAMFNMH-UHFFFAOYSA-N 453.633 5.300 0 40 JKAB CCOc1ccc(C(=O)N(CCc2ccccc2)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1 1366990 FPPIQULLKWKXSP-UHFFFAOYSA-N 470.569 5.211 0 40 JKAB Cc1cccc(NC(=O)N2CCN(c3ncnc4c(-c5ccc(Cl)cc5)nsc34)CC2)c1 1370848 ABPXSPQEXVRTDE-UHFFFAOYSA-N 464.982 5.069 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)n1cc(-n2ccccc2=O)c(-c2ccc(Cl)cc2)n1 1385231 RCGSDKAIPFPWRY-UHFFFAOYSA-N 458.827 5.453 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 1435473 YXDINWKNDWKKAA-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB O[C@H](CN1c2ccccc2Sc2ccccc21)Cn1cnc(-c2ccccc2)c1-c1ccccc1 2083311 ZHVWTNQNAYYPPA-DEOSSOPVSA-N 475.617 6.881 0 40 JKAB CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc3ccccc23)C1=O 2097896 NECZDMSIDMYKAZ-LITSAYRRSA-N 465.597 5.586 0 40 JKAB biogenic CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(C)c1)N(C(C)=O)c1ccccc1-2 2104480 CGTFNKDEVWCJDK-VWLOTQADSA-N 478.618 5.972 0 40 JKAB Fc1ccc(CSc2nc(SCc3ccc(F)cc3)c3c4c(sc3n2)CCC4)cc1 2181106 NPQUPWWOGWBUMG-UHFFFAOYSA-N 456.608 7.043 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1 2219327 UAJOYDGKOQXRDV-LJQANCHMSA-N 476.602 5.743 0 40 JKAB CC(C)Cc1nc2sc3c(S[C@@H](C)C(=O)Nc4ccccc4)ncnc3c2c2c1CCC2 2233672 WGOJJYIUPDLPBQ-HNNXBMFYSA-N 462.644 6.046 0 40 JKAB CC[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 2284593 QFZHZXPXTBZEON-MRXNPFEDSA-N 493.629 5.832 0 40 JKAB COc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2331186 XRDSESQUYATFGH-UHFFFAOYSA-N 489.384 5.358 0 40 JKAB CSc1nc(NCCCN(C)C)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 2359472 UKABJPFFPXOIGN-UHFFFAOYSA-N 459.685 5.300 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(Cl)c2)N1C[C@@H](O)c1ccccc1 2380405 CSXYAMNPMZRILW-KNQAVFIVSA-N 466.320 5.379 0 40 JKAB CCOc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2OCC)cc1OC 2449798 ADDYGOBWLCXWRD-VSGBNLITSA-N 496.567 5.297 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1Cl 2453382 NUBPRSXXUKTQOU-UHFFFAOYSA-N 451.777 5.112 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)nc3ccccc3c2=O)c1 2616308 RDGFYNKADXKBQN-UHFFFAOYSA-N 497.620 6.037 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)NCc1ccc(Cl)cc1 2655850 LCIBXFIKXZOKSJ-UHFFFAOYSA-N 452.942 5.135 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)sc2c1CC[C@H](C)C2 2753110 DXUKOLWEEMQUDY-AWEZNQCLSA-N 476.623 6.497 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1c(-c2ccccc2Cl)noc1C 2767258 JHXHONDRKHHEDJ-UHFFFAOYSA-N 484.936 6.600 0 40 JKAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cccc(C(F)(F)F)c4)c3n2)cc1 2770233 BHQWQAHSXSXHSA-UHFFFAOYSA-N 462.378 5.614 0 40 JKAB COc1cccc(Cn2cnc3c(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c(C)c(C)cc32)c1 3133402 WBYMGRPVMHSJQP-UHFFFAOYSA-N 477.630 5.808 0 40 JKAB FC(F)(F)c1cnc(-n2nc(-c3ccc(Cl)cc3)c3ncc(C(F)(F)F)cc32)c(Cl)c1 3134905 MFKKTCMEZGOXMT-UHFFFAOYSA-N 477.195 6.827 0 40 JKAB CCCCc1ccc(N[C@@H](CC(=O)c2ccc(C)cc2)c2ccc(Br)cc2)cc1 3170620 SCXNKZUANDPUNR-VWLOTQADSA-N 450.420 7.526 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)Nc1c(F)c(F)c(F)c(F)c1F 3236396 SZPKPNOZHCBVSI-UHFFFAOYSA-N 462.805 6.811 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(OC)c(OC)c(OC)c1 3279378 OMAKCFBQIXZKDW-UHFFFAOYSA-N 475.950 5.523 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)s1 3300220 ZGQYHGIYHDQUKA-UHFFFAOYSA-N 489.932 5.478 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3cc(OC)cc(OC)c3)c2c1C 3301334 CKPVZFKPSHDPEB-UHFFFAOYSA-N 495.626 6.230 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(-c2ccccc2)cc1 3356544 NOHWMAGXDMKHCS-QFIPXVFZSA-N 483.431 5.606 0 40 JKAB CCCc1oc2c(cc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc32)c1C(=O)OCC 3368372 PCXJKQOWVJPGHE-UHFFFAOYSA-N 467.543 5.525 0 40 JKAB CC(=O)Oc1ccc(-c2cccc(C(=O)Nc3nc(-c4ccc(C5CCCCC5)cc4)cs3)c2)cc1 3375517 PJRIRUPQVKTSCP-UHFFFAOYSA-N 496.632 7.702 0 40 JKAB CCCCCn1nc(C(=O)N(CCC)Cc2nnc(-c3ccccc3Cl)o2)c2ccccc2c1=O 3404129 YLCIUAABZFCLCC-UHFFFAOYSA-N 493.995 5.343 0 40 JKAB c1ccc(-c2nc(-c3cccc(-c4nc(-c5ccccc5)nc5ccccc45)c3)c3ccccc3n2)cc1 4134110 KZPNJSMZWAPQIU-UHFFFAOYSA-N 486.578 8.241 0 40 JKAB CCCCCSCCCOC(=O)c1ccccc1C(=O)OCCCSCCCCC 4803888 CHLXMMXRTNIJSF-UHFFFAOYSA-N 454.698 6.627 0 40 JKAB CCN(CC)CCCN(C(=O)c1ccccc1Cl)c1nc(-c2cc(OC)ccc2OC)cs1 6511266 DLOLNNXYHUFZCS-UHFFFAOYSA-N 488.053 5.859 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(Br)c1OCc1cccc(F)c1 8432025 VSDIPLJNESTMRO-MTJSOVHGSA-N 496.332 5.829 0 40 JKAB CC[C@H](Sc1nnc(NC(=O)c2cccc(C)c2)s1)C(=O)Nc1ccc(Br)cc1 8444056 MKZOSKKTZIGMEA-INIZCTEOSA-N 491.436 5.371 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 8716706 UTHFSOKMRLWWOQ-UHFFFAOYSA-N 486.656 6.907 0 40 JKAB COc1ccc(CNC(=O)c2oc3ccccc3c2CSc2nc(C)cs2)cc1OC 8751710 LZMQMFHOAFYLIS-UHFFFAOYSA-N 454.573 5.437 0 40 JKAB Br/C(=C\c1ccccc1)[C@@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 8809559 MPUCDYIYEPESOT-QKJHWXITSA-N 468.394 7.183 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccc(Br)cc1 8833363 LWLJBSNJSDHBEA-UHFFFAOYSA-N 485.794 5.773 0 40 JKAB COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1Br 8893403 CKABCTTXAJATOT-UHFFFAOYSA-N 496.386 5.070 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](CC3CCCCC3)N1C(SCc1ccccc1)=N2 8925840 RPWUPYRVJALKCW-OAQYLSRUSA-N 463.603 5.566 0 40 JKAB Cc1ccc(C(C)C)cc1C(=O)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 8927673 MBHKRNRNNXUZPW-HHHXNRCGSA-N 482.407 6.433 0 40 JKAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)(C)C)cc2)C1=O)c1ccc(-c2ccccc2)cc1 8980475 WLPUZCLJRNMFGY-KEEVHDRGSA-N 483.612 5.296 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@@H]2C)c1C 8987327 LWCJIKDVPUCCDF-JTSKRJEESA-N 467.639 5.131 0 40 JKAB COc1cc2c(cc1NC(=S)NC(=O)c1ccc(Br)cc1)oc1ccccc12 9111381 YRHPCXYVOZRAKA-UHFFFAOYSA-N 455.333 5.484 0 40 JKAB O=C(N/C(=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1cccc(Br)c1 9186596 YGWMPUSKQGUOHK-UDWIEESQSA-N 497.190 6.016 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cc(Cl)ccc2C)cc1 9236980 LQKAELDPUDCTSE-FCHUYYIVSA-N 492.004 5.313 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C(=O)N1c1ccccc1 9260674 HNAJIGPTQZRYSP-DEDYPNTBSA-N 467.294 5.265 0 40 JKAB COc1ccccc1OCCSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1-c1ccccc1 9265091 AOLGXIHCPNXSOT-UHFFFAOYSA-N 495.004 5.030 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@H]3c2ccc(SC)cc2)cc1 9344642 CFUXGCBJBNJCCV-UIOOFZCWSA-N 468.582 5.530 0 40 JKAB O=C(NCCn1cc(SCc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc(Cl)cc1 9391884 USNYWAHFELLWMK-UHFFFAOYSA-N 488.962 7.036 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3Cc3ccco3)cs2)cc1 9442379 DXEALOPYRVVQEX-UHFFFAOYSA-N 461.568 5.462 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cc(C(C)(C)C)no2)nnc1-c1cccs1 9467746 PSTRKZJOLQUHMJ-UHFFFAOYSA-N 469.592 5.021 0 40 JKAB Cc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2ccccc2)c1 9542604 QMDMTKNYYAVISI-NDEPHWFRSA-N 495.590 6.679 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1cccc(Cl)c1 9546637 GGCXVGKYDXUUPD-YQORSWRPSA-N 464.746 5.243 0 40 JKAB biogenic CCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccc(C(C)(C)C)cc3)c2=O)CCCC4)cc1 9615572 GGLDGUBMCXSAQR-UHFFFAOYSA-N 472.654 6.001 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 9781826 RIMTUBFXGSAILE-UHFFFAOYSA-N 499.617 6.041 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)c3)nn12 10010345 OEVXGMKIZQSJRA-LLVKDONJSA-N 492.388 5.137 0 40 JKAB COc1cc(NC(=O)c2cc(Br)cc(C)c2OC)ccc1NC(=O)c1cccs1 10035214 MZJBMMJNALLHMU-UHFFFAOYSA-N 475.364 5.341 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCC(Cc3ccccc3)CC2)cc1Cl 10119244 NTZCSBSXSOONID-UHFFFAOYSA-N 486.999 5.932 0 40 JKAB O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1cccc(Cl)c1Cl 10289592 UFNCXWFKNUCHBI-UHFFFAOYSA-N 490.460 5.350 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccccc1SCc1ccccc1 10330550 XCVNYLLYBSKFTH-UHFFFAOYSA-N 492.597 6.171 0 40 JKAB COc1ccc(C)c2sc(N(C[C@H]3CCCO3)C(=O)c3cc(Cl)sc3Cl)nc12 11143789 YAMZVXZVHHSESF-LLVKDONJSA-N 457.404 5.807 0 40 JKAB COC(=O)c1ccc(CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)cc1 12417811 CIQFTMOQINURTC-UHFFFAOYSA-N 456.489 6.182 0 40 JKAB O=C(O)CCC(=O)N1N=C2/C(=C/c3ccccc3Cl)CCC[C@@H]2[C@@H]1c1ccccc1Cl 12564354 ALXMPPFYNAVIHA-GVEOXPPKSA-N 457.357 5.981 0 40 JKAB C[C@@H]1CCc2c(sc3nc(COC(=O)c4cc(-c5cccs5)nc5ccccc45)[nH]c(=O)c23)C1 12566589 LNNINXRBLYQELN-CQSZACIVSA-N 487.606 5.743 0 40 JKAB CC(C)CCOc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 12627552 PGCFXAJOYVCGJZ-UHFFFAOYSA-N 454.607 5.344 0 40 JKAB Cc1cc(-c2nc(C)sc2CC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c(C)s1 12791403 JIWYDOUQNSLLCM-QHCPKHFHSA-N 456.633 5.624 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1cc(-c2cccnc2)nc2ccccc12 12861447 FEXYTLTUOUZAKD-UHFFFAOYSA-N 456.958 6.250 0 40 JKAB Cc1ccc(SCC(=O)OCc2ccc(C(=O)Nc3ccc(Cl)c(C)c3)cc2)cc1C 13039865 KOKQYGMAXIVPGN-UHFFFAOYSA-N 453.991 6.353 0 40 JKAB COC[C@@H](C)n1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccccc2c1=O 13101821 GCNSDTVYWBKCLH-GFCCVEGCSA-N 485.915 5.007 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499437 RABRPDHSRVXDGO-HSZRJFAPSA-N 478.666 5.492 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500926 XMXKALJUQZRCNO-HSZRJFAPSA-N 476.625 5.413 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CCC(=O)Nc2ccccn2)c2cccc(C)c2)cc1 13501496 FAUOREUPGOMEHD-GDLZYMKVSA-N 498.627 5.250 0 40 JKAB COc1ccc(Br)cc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1cccs1)N1NC=NC1=N2 13556551 TXPJAGACERLFHL-VXKWHMMOSA-N 493.386 5.323 0 40 JKAB O=C(c1ccc(Br)cc1)[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 13616428 BVOZLMIJXSZLEV-NFBKMPQASA-N 467.750 5.855 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 13670033 YMWDGAFEIMODMG-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)c1 13674535 LNXCEAICMZNRJX-OAQYLSRUSA-N 464.631 5.365 0 40 JKAB Cc1cc(C)cc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1 13936173 SZQIJFVRGPUKPW-UHFFFAOYSA-N 480.442 6.220 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)cc1Cl 14273866 JQNTVBZRYQNOKT-UHFFFAOYSA-N 478.957 5.557 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3n2)c(C)c1 14278543 RMWCXDPYYAJINA-UHFFFAOYSA-N 499.659 6.199 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(C3CCCCC3)C3CCCCC3)nc3ccccc32)cc1 14357928 KGCWGKUJFBGINW-UHFFFAOYSA-N 491.701 7.010 0 40 JKAB O=C(/C=C/c1cccs1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 15906461 YIBDAZBLSVXIOG-KPSLRVSYSA-N 493.459 7.891 0 40 JKAB COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccccc2F)cc1OC 16227306 JKYAIQYKRJVFJG-QFIPXVFZSA-N 480.536 5.234 0 40 JKAB CCOc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1ccc(Cl)cc1Cl 16689154 CUTPVJDBCSXZRD-UHFFFAOYSA-N 460.357 5.959 0 40 JKAB Cc1cccc(-n2c(-c3ccc(Cl)cc3Cl)nn(CC(=O)Nc3ccc(C)cc3C)c2=S)c1 16769621 AESSQJABTVDSBB-UHFFFAOYSA-N 497.451 6.941 0 40 JKAB Cc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3c(C)cc(C)cc3C)c3ccccc23)cc1 17041696 LFYHGQZOBMTWEF-UHFFFAOYSA-N 460.599 5.488 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1 17316024 NVSCZCZTQQBQJB-UHFFFAOYSA-N 487.560 5.684 0 40 JKAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(Sc2ccccn2)cc1 19893203 OUSQVWZCFGMROA-UHFFFAOYSA-N 456.354 6.755 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 20039692 DTXWDMBFXMRWEB-IBGZPJMESA-N 487.021 5.120 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccco4)n3CC(C)C)n2)cc1 20169812 JYIFVMHQHAMQEF-UHFFFAOYSA-N 453.593 5.357 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(F)cc1 20449525 DESJWKGSJUEBFT-AWEZNQCLSA-N 458.942 5.180 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 20490671 XHOBPEMZNDEVLV-FQEVSTJZSA-N 498.670 5.188 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 20611619 LOOAVKAYXQGHAG-UHFFFAOYSA-N 496.188 6.105 0 40 JKAB Cc1nc(Nc2ccc(F)cc2)sc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 22246115 NZPZCSLFHOILMW-UHFFFAOYSA-N 464.488 5.315 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 22278691 LABXXDPOOWQFDY-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)cc1 22530340 IIMDDBGYWSSDCJ-LJQANCHMSA-N 450.542 6.105 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)Cc2cccc(C)c2)cc1 22535965 PHTFNOHRYVICAI-XMMPIXPASA-N 478.658 5.297 0 40 JKAB O=C(NC(=S)Nc1cccc2c(O)cccc12)c1ccc(-c2cc(Cl)ccc2Cl)o1 22563847 AOBXIACJYPUGAC-UHFFFAOYSA-N 457.338 6.239 0 40 JKAB O=C(Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1c(F)c(F)c(F)c(F)c1F 22709000 JIGYOPFUADZVQT-UHFFFAOYSA-N 473.184 6.749 0 40 JKAB COc1cccc(OC)c1OCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 22927180 HZBMEGYUPNJSGC-UHFFFAOYSA-N 460.618 5.270 0 40 JKAB O=C(c1ccc(OC(F)(F)F)cc1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23001951 PEJONKODLVNGFQ-UHFFFAOYSA-N 467.797 5.005 0 40 JKAB CC(C)c1nnc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)s1 25323548 IZJJDRCERGFKLU-UHFFFAOYSA-N 461.330 5.021 0 40 JKAB COc1ccc(-c2nsc(NC(=O)c3oc4ccc(Br)cc4c3C)n2)cc1OC 27794532 PWIHXNAMPYEBAQ-UHFFFAOYSA-N 474.336 5.292 0 40 JKAB Cc1nn(Cc2ccc(C(=O)Nc3c(C)nn(Cc4cccc(F)c4)c3C)cc2)c(C)c1Cl 28229285 SFMXXLVMAULUQM-UHFFFAOYSA-N 465.960 5.455 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3cc(Cl)cc(Cl)c3)c2)cc1 30853333 CMUAPETVHNCLQV-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CC(=O)N(c1nc(Cn2cc(C(F)(F)F)ccc2=O)cs1)c1c(C)cc(C)cc1Cl 31625356 YRKIEYYXGVZZKL-UHFFFAOYSA-N 455.889 5.327 0 40 JKAB Cc1cc(OCC(=O)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc(C)c1Cl 32127247 HYILTTUXRYWEPE-UHFFFAOYSA-N 456.929 6.936 0 40 JKAB O=C(Nc1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1)c1cccc(Cl)c1 33651074 DPOQTPMIIIGHJM-UHFFFAOYSA-N 475.784 7.366 0 40 JKAB CCc1ccc(NC(=O)c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)cc1 33767374 QNRACCGUBBBMOX-UHFFFAOYSA-N 454.364 6.160 0 40 JKAB CC1CCN(C(=S)c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)CC1 34878003 UGEOPYDEKRAWDC-UHFFFAOYSA-N 473.263 6.742 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1F)C(c1ccc(C(C)(C)C)cc1)=N2 35397171 IVXOFZMGKYWNRR-UHFFFAOYSA-N 498.643 5.647 0 40 JKAB Cc1cc(C)cc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4c(C)cc(C)cc4C)nc23)c1 35425384 YYGRWHOYOQYAIF-UHFFFAOYSA-N 481.556 5.017 0 40 JKAB c1csc(-c2csc3nc(CN4CCOCC4)nc(NCc4ccccc4N4CCCC4)c23)c1 40158212 OUDTUUJSLGQLPS-UHFFFAOYSA-N 491.686 5.464 0 40 JKAB CC1=C[C@]2(Nc3cc(-c4ccccc4)cc(Br)c3O2)c2c(C)nn(-c3ccccc3)c2O1 40546258 YKVFNUZTPWIXII-AREMUKBSSA-N 486.369 6.564 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2C)c1 44849960 RLAUXQSWOGDGBB-GDLZYMKVSA-N 498.648 6.240 0 40 JKAB CCc1ccc(CN(Cc2cccnc2)C(=O)Cc2csc(NC(=O)c3ccccc3)n2)cc1 48355533 RXTNIQPYFOIKGU-UHFFFAOYSA-N 470.598 5.124 0 40 JKAB COC(=O)CN1[C@H](c2ccccc2OC)Nc2ccc(Br)cc2[C@H]1c1ccccc1 49581288 HKSKUZFFZKEUKP-DNQXCXABSA-N 467.363 5.146 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c(OC)c1 57315904 UAAFSSRNFLMKCL-UHFFFAOYSA-N 497.580 5.026 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc5nsnc5c4)c3C)nc2c1 57316094 MNJMPZVJYWWQBE-UHFFFAOYSA-N 473.583 5.552 0 40 JKAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(SC)cc5)c(=O)n42)c2ccccc2CC3)cc1 58856703 GWSSYAZAIFOSBT-DBXPASCUSA-N 496.657 5.049 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1 59227921 SOTDPKUDXLECFO-XMMPIXPASA-N 490.922 5.249 0 40 JKAB C[C@H]1CCCCN1C(=O)c1ccc2oc(-c3cc(Cl)cc(Cl)c3Br)nc2c1 59843045 TXXHKBLLIHSTFX-NSHDSACASA-N 468.178 6.579 0 40 JKAB O=C1CCCN1c1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccccc2Cl)cc1 67258518 IOSQLKNJCQZNRX-UHFFFAOYSA-N 476.001 5.517 0 40 JKAB Cc1ccc(CSc2ncc3c(n2)-c2ccccc2N(Cc2ccc(C)cc2)S3(=O)=O)cc1 67260151 YJMOZOBXZLUXDE-UHFFFAOYSA-N 473.623 5.762 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccc(Cl)cc2)C[C@H]1c1ccccc1C 95946336 ATHCFNCFQHFSSH-SANMLTNESA-N 468.000 7.260 0 40 JKAB CCOC(=O)c1c(NC(=O)C(C)C)sc2c1[C@@]1(C)CC[C@H]3c4ccc(OC)cc4CC[C@@H]3[C@@H]1C2 96114179 OFXGVCHURKWEDK-MWBFYPDXSA-N 481.658 6.098 0 40 JKAB COCc1nn2c(c1-c1ccccc1)NC(=O)[C@@H]2CC(=O)Nc1ccc(Oc2ccccc2)cc1 96194537 BTRDYOCNTWAVHI-QHCPKHFHSA-N 468.513 5.011 0 40 JKAB COc1cc(-c2ccc(NC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)c(OC)c2)ccc1NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 102062426 YKLKDAUJNMCJJR-ZUHLNWBOSA-N 488.628 6.120 0 40 JKAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 102757138 LWODHHPUMNDSQK-BHIFYINESA-N 453.325 5.353 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OCC 108944889 FRXSASZNGRGSES-UHFFFAOYSA-N 470.363 6.681 0 40 JKAB CCC(=O)O[C@@]12CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)[C@H]1C2(Cl)Cl 118936250 WTVVSLHZSFIKCT-WHWQYKHWSA-N 453.450 6.260 0 40 JKAB COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)[C@H]2[C@H]4CC[C@H](C4)[C@H]2S3)cc1 170612719 XVOKGWXJRLXHDE-BIRDKEPMSA-N 484.668 5.271 0 40 JKAB C[C@@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SC[C@@H](O)c1ccccc1 195531586 MZFWZNQBKZTBII-BNEIABFKSA-N 467.610 5.819 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)ccc1Cl 222932812 CUOVYNPJRWEUEB-HNNXBMFYSA-N 485.839 5.666 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222986697 CAQAFPYMVGMCES-SFHVURJKSA-N 495.516 6.175 0 40 JKAB CC[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1)c1ccc(OC)c(OC)c1 223029087 ZKOWRDUUBZUQSK-NCJDQSJGSA-N 464.587 5.112 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 223045340 IJHWUBJPESFPNA-RTWAWAEBSA-N 461.418 5.188 0 40 JKAB CC[C@@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223107861 BXMHMSFYZRGLLP-HSZRJFAPSA-N 463.043 5.033 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 223118618 FZEYAYCUOXCMDF-MHZLTWQESA-N 472.629 5.139 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCc1ccc(OC)cc1 223127883 XFLDLMXOOCPMIV-HHHXNRCGSA-N 493.047 5.448 0 40 JKAB CC(C)CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223137680 DSZVXLRGXISLLB-HHHXNRCGSA-N 477.048 5.685 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 223213243 VSQOYNZEWHHQKX-SANMLTNESA-N 479.020 5.112 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cccc(C)c4C)c3)s2)cc1 223232947 XLODWEUCXOHIAS-UHFFFAOYSA-N 492.626 5.492 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 223301920 TYACOXARUBTBGF-SANMLTNESA-N 479.020 5.112 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223411692 QYDJXHXPPPGAJE-SVBPBHIXSA-N 483.641 5.125 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 223425236 OXTFORQKCAPTLO-OAQYLSRUSA-N 485.049 5.646 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 223483636 SIFLFRXENZSINU-ABYGYWHVSA-N 470.657 5.709 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 223531999 FZMFJQOLNMQIMX-OAQYLSRUSA-N 465.421 5.267 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 223604201 JMXDIXYWXDNPBJ-JOCHJYFZSA-N 481.489 5.950 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 223855395 XQHDBRRSIPTPRI-NRFANRHFSA-N 485.839 5.749 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 223888572 QNMLDQCGBUPKGQ-JOCHJYFZSA-N 479.448 5.713 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1C1CCCCC1 224010464 DSGMFJHKWQEQQR-IZZNHLLZSA-N 474.630 5.911 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)ccc1NC(=O)C(C)C 224088157 FRBWAKXLDIJFNR-UIOOFZCWSA-N 489.689 6.161 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(Cl)cccc1Cl)[C@H](C)C(=O)NCC(C)C 224114191 UNAYADCQBVIYSK-GOSISDBHSA-N 481.489 5.725 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4ccc(OC)cc4)c3)ccc2s1 224272834 RSEUNFGXGITSKO-UHFFFAOYSA-N 477.538 5.536 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224386116 CXXYTSOIROVUQH-NRFANRHFSA-N 476.598 5.199 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)cc1 224407053 JVDUONYHHDRYIP-DQEYMECFSA-N 457.578 5.255 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 224505713 QRBBOBNWIADPFJ-JOCHJYFZSA-N 473.400 5.469 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 224518091 AQBIYNYSFARQRU-UHFFFAOYSA-N 495.384 5.054 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cc(C)n(C(C)C)c3C)cc2)cc1 224701548 ZOGVSBJHYXSJSV-WDYNHAJCSA-N 496.680 7.359 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 224833530 VYYMZMUTPOIBKR-QHCPKHFHSA-N 479.448 5.569 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224861223 FWHBWKSWOSSVSF-PMERELPUSA-N 498.667 5.635 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(Cl)c(Cl)cc3Cl)o2)cc1 224909166 VGFRGLMHDSHNMJ-UHFFFAOYSA-N 473.743 7.230 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)cc2)cc1 224951413 FMDUQFBTRJUYJF-UHFFFAOYSA-N 463.603 5.063 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224969792 VHXPFCPPEITGCN-KRWDZBQOSA-N 465.421 5.439 0 40 JKAB Cc1ccsc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N2CCC(C)CC2)c(Cl)c1 224976885 NYQMBLSWHVARBU-PKTZIBPZSA-N 483.106 6.518 0 40 JKAB O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccs2)cc1 225062437 RWMWVDBMNFOWPN-LOSJGSFVSA-N 486.622 5.338 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225098316 RRDHDLYQDWJDON-XMMPIXPASA-N 475.460 6.101 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 225274481 TZOZSBJVDIGYAM-HOTGVXAUSA-N 485.452 5.698 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 225277048 KPYQGUZJKXLJLL-CVEARBPZSA-N 469.840 5.911 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)N[C@H](C)CC)cc1 225339328 MCMMYRGYMSAJSX-MSOLQXFVSA-N 463.449 5.820 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 225341966 WEPGPSMAUNGJNH-LJAQVGFWSA-N 470.657 5.711 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 225365444 QVJVPBQCXBKKBG-LJAQVGFWSA-N 470.657 5.711 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(OC2CCCC2)cc1 225366485 FAQOTMGDRNVOLV-HUROMRQRSA-N 488.657 5.561 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 225399447 OWTQKWILFURBRV-NDEPHWFRSA-N 491.075 6.056 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225408848 LRGLZVICWHKKQE-XZOQPEGZSA-N 472.629 5.549 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 225524653 LCWUYBRDBKZXDM-RUZDIDTESA-N 481.061 5.517 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 225694885 PJSIYIIOHQLTDM-YCRPNKLZSA-N 469.840 5.911 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225758412 HUMVMTYCPUAJHO-SSEXGKCCSA-N 484.684 5.902 0 40 JKAB CC1CCN(c2cc(Cl)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)CC1 225923121 NWCKSFCUXUYBSS-UHFFFAOYSA-N 476.433 5.766 0 40 JKAB Cc1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991294 GMLYVTIAZOLWKZ-UHFFFAOYSA-N 455.647 5.493 0 40 JKAB Cc1ccc(C)c(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 226506483 SYXLPJLVKLVJHP-DJUAPZDMSA-N 473.998 5.255 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]12 253595815 JFAMZNBWGYJSIO-MPCVTRCCSA-N 475.588 6.101 0 40 JKAB Cc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2cccc(Oc3ncccn3)c2)C1 257205093 AXPUXTWFBIBKLP-OAQYLSRUSA-N 467.529 5.179 0 40 JKAB COc1cc(Br)cc([C@@H]2C[C@](C)(NC(=O)CC(C)C)[C@H]3CC[C@H](C)C[C@@H]3O2)c1OC 257223498 DXPJXFCBZKVNHQ-MWPKONFUSA-N 482.459 5.654 0 40 JKAB COc1cccc(-c2ccc(CN3C[C@@H](c4ccc(F)c(F)c4)[C@@]4(CCCC(=O)N4)C3)cc2)c1 257239858 HRCDCESDVHKJSE-RBJSKKJNSA-N 462.540 5.279 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cccn3-c3cccc(Br)c3)N21 260786574 YHYCIEJFNGMAJJ-CZAAIQMYSA-N 453.409 5.614 0 40 JKAB CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1cc(Cl)ccc1C)S(C)(=O)=O 260939045 QCZWSBHFFRFILQ-PKTZIBPZSA-N 477.070 5.339 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)Cc2ccccc2)cc1C 408552989 UABPNBVWNUABHP-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB O=C1CS[C@@H](c2cc(Cl)ccc2OCc2ccc(Cl)cc2)N1c1ccc(Cl)cc1 408555537 HDCUXQMCHJOOHV-QFIPXVFZSA-N 464.801 7.004 0 40 JKAB Cc1cc(C)cc(NC(=O)C(=O)Nn2c(C(=O)Nc3c(C)cccc3C)cc3cc(Cl)ccc32)c1 408580878 RTMLKNKRSPWAOW-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)ccc1OC 408632826 KRCCDRFACFVGAY-ZDLGFXPLSA-N 462.911 5.024 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccc(Cl)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 408634617 SMFYDEGXKNCDFN-BKUYFWCQSA-N 499.375 6.840 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1 408657812 HRZPHALPGGSFDI-UHFFFAOYSA-N 451.350 5.019 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408667728 KEIOMPBQTFHKHS-UHFFFAOYSA-N 486.874 5.048 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)C(=O)c2c(-c3ccc(F)cc3)cc3ccccn23)cc1 408677082 PYXSOZHBISQWDX-UHFFFAOYSA-N 458.489 5.524 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)N4CCCCCC4)cc3)c3cc(C)ccc3n2)cc1 408685105 QCYVHFWAXKRTQK-UHFFFAOYSA-N 477.608 6.787 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1cccc(C(=O)Nc3ccc(Br)cc3)c1)C2=O 408723173 ZVAUKXVEIKYXSW-FDDCHVKYSA-N 455.352 5.017 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)S1 408801033 RIBAHEGHMPGHHQ-UHFFFAOYSA-N 486.016 7.144 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc12 408873919 XETQOKXYLWIHPJ-BKUYFWCQSA-N 450.491 5.053 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)cc1 408958553 YYVVXVWNQJXSTO-GBXCKJPGSA-N 460.496 5.031 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc([C@H](C)Oc2ccc(Cl)cc2Cl)o1 409005885 GVVGXYSLJUURNP-NSHDSACASA-N 472.781 6.209 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Br)cc4)cc3)C(=O)O2)cc1 409008997 QJBFBMQTHVEDBB-JCMHNJIXSA-N 492.325 5.412 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1Cc1ccccc1F 409070506 BXXJHUVSUSOGMN-FYJGNVAPSA-N 481.321 5.260 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)c(C)c2)c1 409099564 OJSSDACBFNJYIL-UHFFFAOYSA-N 456.615 5.823 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3\C(=O)Nc4cc(C(F)(F)F)ccc43)cc2Cl)cc1 409105621 NMIANHKTMFVOKV-LSCVHKIXSA-N 478.297 7.392 0 40 JKAB Cc1ccc(Cl)cc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1 409110192 UBHUPMUIWOYDHQ-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)c2ccccc21 409115639 NESSXKJYMNPCHG-JCMHNJIXSA-N 482.805 6.979 0 40 JKAB Clc1ccc(COc2c(Br)cc(CNc3ccccc3)cc2Br)cc1 409116214 UKTMDGVQLZPPTQ-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccccc2C)cc1 409127628 DTXYVTBRZZNXAF-UHFFFAOYSA-N 470.594 5.804 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)o1 409150845 FGIQACBEYZQTJS-CIAFOILYSA-N 482.945 5.592 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 409167845 ODCGPDBXBVSXMU-LJQANCHMSA-N 476.623 6.068 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OCC 409173780 KAOKKFKHMUHVDG-HMAPJEAMSA-N 468.575 5.166 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21 409181609 DGCRKUFKIUHQPF-LQDNNDEMSA-N 494.772 5.252 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2cc(OC)ccc2OC)nc1-c1ccc(F)cc1 409198931 MNSYJJNBXNEYJP-UHFFFAOYSA-N 456.539 5.521 0 40 JKAB COc1ccc2cc(Br)ccc2c1/C=C1\N=C(C23CC4CC(CC(C4)C2)C3)OC1=O 409336859 QOLJCFCMNGPHCN-FBHDLOMBSA-N 466.375 6.124 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3cc(Cl)ccc3Cl)sc2c1 409336863 QQAQMYSMANEMIG-HKKFXGGESA-N 487.433 6.207 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(C)c4C)C3=O)cc2)c1 409351678 YEPQAEJZSBJUNW-MFKUBSTISA-N 486.593 5.866 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1C 409354619 AGEPNTUHBMJYJY-UHFFFAOYSA-N 481.405 5.139 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)c4ccc(Cl)cc4)C3=O)o2)cc1 409358606 MGFBPPCELQCVFG-LPYMAVHISA-N 495.940 5.696 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)ccc2ccccc12 409359007 MBCNVUWFOVBGLC-UHFFFAOYSA-N 486.519 5.605 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(CSCc2ccc(Cl)cc2Cl)n1C 409362544 RGSVEPRTAHBPJS-UHFFFAOYSA-N 497.473 5.603 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)N2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)cc1C 523063792 JLHOKOPHNFMUIL-UHFFFAOYSA-N 490.003 5.568 0 40 JKAB O=C1NC[C@@]2(CCCCCCOc3ccccc31)CCCN(C(=O)c1ccc(Cl)cc1)C2 643562790 QFSPXUCSVRIPRS-AREMUKBSSA-N 454.998 5.335 0 40 JKAB Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 1857523394 IZKVIUJIUTXIRH-UHFFFAOYSA-N 485.441 5.384 0 40 JKAB COc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)cc(OC)c1OC 881721 BFRJFHVORJCVGP-UHFFFAOYSA-N 491.569 5.264 0 40 JKAB Cc1ccc2cc(C)c3nnc(SCC(=O)N(C)c4nc(-c5ccccc5)cs4)n3c2c1 903081 MITZTRNYXFKKKQ-UHFFFAOYSA-N 459.600 5.378 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(OC)c(OC)c3)n2)cc1 920520 DARLFXICMATTGY-UHFFFAOYSA-N 493.507 5.309 0 40 JKAB CCOC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Br 996119 WEOMOFFPOMJMGT-UHFFFAOYSA-N 493.077 5.117 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(I)cc1 1240201 CAUJVBXKMYIHSV-UHFFFAOYSA-N 455.255 5.055 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1331897 XNCIBTZGYZEEPR-SANMLTNESA-N 499.596 5.111 0 40 JKAB CC(C)(C)c1c2c(c(C(C)(C)C)c3c1OCN(C1CCCCC1)C3)OCN(Cc1ccccc1)C2 1679810 AAHWMUGDRFEQAW-UHFFFAOYSA-N 476.705 7.118 0 40 JKAB CCOC(=O)Cc1csc(NC(=O)COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1 1780755 DEZGYEXUIFHUTF-UHFFFAOYSA-N 492.595 5.533 0 40 JKAB Cc1ccc(OCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(C(C)(C)C)c1 1831924 JJSFICQGTXASKS-UHFFFAOYSA-N 461.005 6.792 0 40 JKAB O=c1oc2ccc(Br)cc2cc1-c1nnc(Nc2ccc(Cl)cc2Cl)s1 1954273 GIHJHCKCHMFDHI-UHFFFAOYSA-N 469.147 6.124 0 40 JKAB Cc1cc2c(cc1C)N(C(=O)c1ccc(-c3ccccc3)cc1)C(C)(C)c1ssc(=S)c1-2 2062325 BYJCFSPTHXJOFL-UHFFFAOYSA-N 473.688 8.385 0 40 JKAB CCCC[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)COc1ccc2c(CCC)cc(=O)oc2c1C 2111495 GTCIWEZRTKCJSP-SXDGJLEOSA-N 469.622 5.145 0 40 JKAB biogenic COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3cc(OC)ccc3OC)n2)cc1 2126974 SBDQVZHFKFKSDK-UHFFFAOYSA-N 481.552 5.381 0 40 JKAB biogenic CCOc1cc(/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccc(C)cc1 2130038 UENZMJZXLYIJLT-DCBXYMGISA-N 482.624 6.000 0 40 JKAB biogenic COc1ccc2c(c1)c(CC(=O)NCCOc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 2170573 PJKOQQCLYFPOOU-UHFFFAOYSA-N 476.960 5.038 0 40 JKAB O=C(Nc1ccccc1)Nn1c(SCc2ccccc2)nc2sc(-c3ccccc3)cc2c1=O 2181084 NSTTUBAAYNCXFK-UHFFFAOYSA-N 484.606 6.193 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-[n+]2ccc(CCCc3ccccc3)cc2)cc1 2195371 TYTBRCAWUQMPOY-UHFFFAOYSA-N 495.628 5.191 0 40 JKAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl 2265556 CGLLARUDBOKDLO-LJQANCHMSA-N 457.910 5.145 0 40 JKAB CCCCCSc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCCC1)Cc1ccccc1-2 2294532 BDYNTIRRIFBNDW-UHFFFAOYSA-N 458.671 7.248 0 40 JKAB CCc1ccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 2326158 VONKXXVPDFIDSU-SANMLTNESA-N 487.983 6.114 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2cccc(Cl)c2)cc1 2352504 OUEIOTPYWFFXJM-UHFFFAOYSA-N 454.382 6.525 0 40 JKAB COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 2418170 KMVBAYABYRWXMT-QFIPXVFZSA-N 475.570 5.218 0 40 JKAB CCCCc1nc2sc3c(N4CCC(Cc5ccccc5)CC4)ncnc3c2c2c1CCC2 2419938 FMMYCRQDMJFVSR-UHFFFAOYSA-N 456.659 6.530 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1 2441917 DOZCWHIQAAYTIK-SFHVURJKSA-N 473.982 5.507 0 40 JKAB aggregator COc1ccc(-c2c(NC(=O)c3ccccc3F)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1 2444448 PGIMTAZTERYMIQ-UHFFFAOYSA-N 457.505 5.225 0 40 JKAB COc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCC5)cc1COc1ccc(Cl)c(C)c1 2786288 WTBBUQUDPYYLIG-UHFFFAOYSA-N 476.989 6.044 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CCN2c3ccccc3Sc3ccccc32)cc1 3221056 XCVYNXKVVOVUAX-QGZVFWFLSA-N 475.570 5.208 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1nc(-c2ccc(I)cc2)cs1 3223848 QVFKOPBFPBKXLL-UHFFFAOYSA-N 486.334 5.829 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccncc1 3228712 YUIRLEXNFGXSNZ-UHFFFAOYSA-N 471.920 5.300 0 40 JKAB O=C(COC(=O)CSc1ccc2ccccc2c1)Nc1ncc(C(F)(F)F)cc1Cl 3260183 XIBGALFIULVTDG-UHFFFAOYSA-N 454.857 5.181 0 40 JKAB Clc1ccccc1-c1cc(-c2nc3c4c5c(sc4ncn3n2)CCCCC5)c2ccccc2n1 3269258 JGZCWEALPIIWAC-UHFFFAOYSA-N 482.012 7.144 0 40 JKAB O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cccc(I)c1 3275347 NDJLZVMZLDMFPK-UHFFFAOYSA-N 462.284 5.468 0 40 JKAB COc1cc(SC)ccc1C(=O)OCc1ccc(COC(=O)c2ccc(SC)cc2OC)cc1 3290448 TTYWPZGFMGOBGB-UHFFFAOYSA-N 498.622 5.862 0 40 JKAB O=C(OCc1c(Cl)cccc1Cl)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3290530 NPDWBJUUDWGZTA-UHFFFAOYSA-N 462.354 5.102 0 40 JKAB CCc1cccc2c(C(=O)COC(=O)CCN3c4ccccc4Sc4ccccc43)c[nH]c12 3399842 GJBBZRHNBJKDDF-UHFFFAOYSA-N 456.567 6.149 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)c1cc(C)n(CC(F)(F)F)c1C 3450322 ASFGWWVFGRCJFI-MDZDMXLPSA-N 493.913 5.313 0 40 JKAB CCOC(=O)c1c(CN2CCC(C)CC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 5225989 JNSPYRPBEPPOTJ-UHFFFAOYSA-N 485.422 5.810 0 40 JKAB biogenic CCOc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 6089964 RRNNAIASSXVOLG-UHFFFAOYSA-N 489.616 6.082 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)cc2C)n1-c1ccc(C)cc1 6280101 KTIRWHRUESQTOY-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB O=C(c1cn(-c2cc(Cl)cc(Cl)c2)nn1)C(Cc1cccc(F)c1)Cc1cccc(F)c1 8762447 GYRTWBKMYGWDSI-UHFFFAOYSA-N 472.322 6.137 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1nn(-c2ccc(Cl)cc2)c(=O)cc1C(F)(F)F 8762922 QUDRSTQSGUAIDX-UHFFFAOYSA-N 461.749 5.176 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(-c4ccc(F)cc4)s3)n2)cc1 8878747 QTFGKABXWFJQBV-UHFFFAOYSA-N 451.548 5.566 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)c4cccs4)c2)N3)C1 8923144 KNADKDMXIVBJKL-HXUWFJFHSA-N 453.589 5.224 0 40 JKAB CC1(C)[C@@H](N(O)C(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1CCc1ccc(F)cc1 8926403 MAJDXZFDJZFRNL-HSZRJFAPSA-N 462.525 5.338 0 40 JKAB COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2O)cc1OC 8996135 MNCTXPRABZRZGJ-UHFFFAOYSA-N 471.340 6.352 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c1 9027344 NVKYNINDIFCDMF-UHFFFAOYSA-N 472.614 5.971 0 40 JKAB COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)ccc1OCc1ccccc1 9076012 SBUFCEPSEDZTNS-FIPFOOKPSA-N 468.578 6.578 0 40 JKAB COc1cc(-c2c(NC(=O)c3ccc(Cl)cc3)sc3ccccc3c2=O)cc(OC)c1OC 9186962 OALNCDAPDIUTPY-UHFFFAOYSA-N 481.957 5.860 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2nonc2-c2ccc(OCCC)c(OCCC)c2)cc1 9195080 ZDGVRVVKUUKJGK-UHFFFAOYSA-N 481.593 6.526 0 40 JKAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)n3C)oc12 9260664 ZBMZGDCDQPYLCG-UHFFFAOYSA-N 496.898 5.640 0 40 JKAB COc1cc(NS(=O)(=O)c2ccc(C)cc2)c([C@H](c2cccc(C)c2)c2ccc(C)o2)cc1OC 9310581 SIUSHAKHPWJGIJ-NDEPHWFRSA-N 491.609 6.203 0 40 JKAB COc1cc(C(=O)Nc2sc3ccccc3c(=O)c2-c2cccc3ccccc23)cc(OC)c1OC 9328054 WNKSUZJWJMDXKH-UHFFFAOYSA-N 497.572 6.360 0 40 JKAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 9447891 RYBQNKSSZWEZGG-NRFANRHFSA-N 483.948 5.326 0 40 JKAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2ccnn2Cc2cc(Br)cs2)s1 9487199 JDTHCYMPIJZCGH-UHFFFAOYSA-N 491.411 5.508 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2C)c1C 9507800 SYAFPMFOIWYRIT-UHFFFAOYSA-N 496.036 5.331 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)no2)cc1OC 9597860 VMHNGCUXOXMKKJ-UHFFFAOYSA-N 473.316 5.163 0 40 JKAB COc1ccc(C(=O)N[C@H](CCSC)C(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)cc1 9671499 DCCZYMLPWONXAQ-JOCHJYFZSA-N 487.021 5.119 0 40 JKAB Cc1ccc(-c2nc(-c3ccc(Br)cc3)[nH]c2SCC(=O)NCc2ccco2)cc1 9674115 LMUARUXSNNCOFW-UHFFFAOYSA-N 482.403 5.816 0 40 JKAB CCCn1c(NC(=O)[C@H](CCSC)NC(=O)c2ccc(Cl)cc2Cl)nc2ccccc21 9716345 OZZUDDFFMPGJPE-SFHVURJKSA-N 479.433 5.243 0 40 JKAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 9790507 YRSPFOQBVDBSQR-LITSAYRRSA-N 497.982 5.166 0 40 JKAB COc1cccc(C(=O)n2nc(NCc3ccc(Cl)cc3)nc2NCc2ccc(Cl)cc2)c1 9948560 PKZRSDYISMRYJK-UHFFFAOYSA-N 482.371 5.506 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)CCc3ncc(-c4ccc(Cl)cc4Cl)o3)CC2)c(F)c1 9979403 BEOFMFUBQPGUOU-UHFFFAOYSA-N 490.362 5.272 0 40 JKAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccccc2Oc2ccccc2)ccc1N1CCCC1 10009933 KESSXZISGQNFEK-UHFFFAOYSA-N 479.602 5.020 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)C)cc3)cc2)cc1C 10314176 FDDBUNLZTXXXPR-UHFFFAOYSA-N 450.604 5.799 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NC(=O)c2cccc(F)c2)c(C(=O)c2ccccc2)c1 11027072 CLMGUCPSIMXUBV-UHFFFAOYSA-N 452.485 5.870 0 40 JKAB COc1ccc(-c2noc(CCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 11328177 CMKZSDNSXOCBNK-UHFFFAOYSA-N 459.346 5.354 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCC2)c1cc(-c2ccccc2)on1 11916699 QFUJTDVRMIIJIV-UHFFFAOYSA-N 457.555 5.117 0 40 JKAB Cc1cc(C)cc(Nc2nc(NCC(=O)Nc3ccc(F)cc3)nc(Nc3cc(C)cc(C)c3)n2)c1 12363378 QWXBWFZULOVXLL-UHFFFAOYSA-N 485.567 5.782 0 40 JKAB O=C(c1cccs1)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccco1 12436717 UJKHDZPIHXFJBO-NRFANRHFSA-N 499.979 6.495 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2ccco2)cc1 12478632 KTPQOTLPKJMAEA-RUZDIDTESA-N 464.537 5.260 0 40 JKAB COc1ccc(C(=O)CSc2ncc(-c3ccc(Cl)cc3)n2-c2ccccc2C)cc1OC 12546564 WUFRTIBNTPMXEE-UHFFFAOYSA-N 479.001 6.493 0 40 JKAB O=C(CCC(=O)c1cccs1)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 12556472 CQOAYFIHMKDMFS-NRFANRHFSA-N 457.477 5.512 0 40 JKAB COc1ccc(Cl)c(N=[P@@](Oc2ccc(C=O)cc2OC)(c2ccncc2)C(C)(C)C)c1 12559823 YXRKFXLUNGHCKA-JGCGQSQUSA-N 472.909 6.515 0 40 JKAB CCOc1ccccc1NC(=O)CNc1cc(C(F)(F)F)ccc1Oc1cccc(OC)c1 12638647 PYTWAFYBMNVWOZ-UHFFFAOYSA-N 460.452 5.956 0 40 JKAB O=C(Nc1ccc(Cl)cc1)C1=C(N2CCCCC2)/C(=C/c2ccccc2OC(F)F)CC1 12657412 REZQLLSYFAWWTI-FBMGVBCBSA-N 458.936 6.497 0 40 JKAB CCOC(=O)c1cnc(SC)nc1Sc1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1 12860344 TTZYPDTUSYBPJX-UHFFFAOYSA-N 494.425 6.086 0 40 JKAB CCCC(=O)O[C@H]1C=C2C(C)=C[C@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 12879191 VWKIFEBMJRFARL-CXEOFENMSA-N 456.623 5.718 0 40 JKAB biogenic Cc1nc2sc3c(c2c2nnc(SCC(=O)N(C4CCCCC4)C4CCCCC4)n12)CCCC3 13027981 RVUDWJDNYHSFLK-UHFFFAOYSA-N 497.734 6.112 0 40 JKAB CN(Cc1ccc2c(c1)OCCO2)Cn1nc(Cc2cccs2)n(C2CCCCC2)c1=S 13073186 SAXAFJAJNCMLRR-UHFFFAOYSA-N 470.664 5.432 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)C1=CCCC1 13129424 VTZGAIZFLTXUDW-UHFFFAOYSA-N 460.647 6.240 0 40 JKAB C[C@H](NS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCc3ccccc32)c1)C12CC3CC(CC(C3)C1)C2 13131625 PVPNBBPGIZWPKW-XWYKKBQFSA-N 492.685 5.377 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CS[C@H](C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 13141639 PCHICYSPPIYALZ-CYBMUJFWSA-N 465.625 6.180 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2OC)c1 13497984 WZVSCBAIXIHVDK-SANMLTNESA-N 478.614 5.141 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500713 AMSQNYZFJZWBKI-QHCPKHFHSA-N 476.600 5.261 0 40 JKAB C[C@H](NC(=O)COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2 13522513 COSHAZBMWNMJOU-AWYKWWOESA-N 485.546 6.250 0 40 JKAB CC(C)(C)c1cc(CSC(=S)N[C@@H]2CCS(=O)(=O)C2)c(Br)c(C(C)(C)C)c1 13522829 HLJXDOPRSFCRNH-OAHLLOKOSA-N 492.570 5.339 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc1Br 13634976 ZKJKLOJKYPOPRC-UHFFFAOYSA-N 457.711 6.172 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1cccc2ccccc12 13758549 BKYIARLKJGAZHF-DSNGMDLFSA-N 489.358 6.198 0 40 JKAB C[C@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 13870573 XORGYJCIQHAVPC-NSHDSACASA-N 471.797 5.646 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc([C@H](C)Oc3ccccc3F)o2)c2ccccc2)cc1 14128847 VEJBNVJEPWMKEO-HTAPYJJXSA-N 463.534 6.129 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)o1 14201370 MDHSZEUXLSYYFD-KGLIPLIRSA-N 472.567 5.270 0 40 JKAB O=C(CCc1c[nH]c2ccccc12)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 14357249 GONKCPLSWCNHKE-HSZRJFAPSA-N 475.932 5.268 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(-c4ccncc4)n3-c3ccc(F)cc3)cs2)c1 14676170 LJLQMDSXTNGMGO-UHFFFAOYSA-N 475.574 5.893 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCC(=O)c1ccc(C2CCCCC2)cc1 16043908 ILKMSARBKCEUIT-MHZLTWQESA-N 469.581 6.022 0 40 JKAB CCCCOc1ccc([C@H](CC(=O)c2ccc(Br)cc2)Nc2ccc(Cl)cc2)cc1 16639241 ZCLLZKFWWVIORB-DEOSSOPVSA-N 486.837 7.708 0 40 JKAB Cc1cc(O[C@H](C)C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc(C)c1Cl 16741505 QPLGZDRQVXHOQY-MRXNPFEDSA-N 465.908 6.479 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccccc1F 17123290 JDTBPWBARODVSM-HSZRJFAPSA-N 459.908 5.685 0 40 JKAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1 19827950 LOMGYSBXWRCYMY-RMKNXTFCSA-N 468.000 6.026 0 40 JKAB CCN(c1ccc(OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 19938063 ZWSFVPBDWMIXHX-IBGZPJMESA-N 487.021 5.120 0 40 JKAB C/C(Cl)=C/CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20057379 LUPSDGHRGGJWOZ-PQMHYQBVSA-N 477.055 5.162 0 40 JKAB Cc1ccc(SCCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20235179 LPJBAEJOXHAWHS-UHFFFAOYSA-N 482.671 5.024 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1c(C)c(-c2ccc(Cl)cc2Cl)nc2ccccc12 20295274 NGEZRJLNTCSHBE-UHFFFAOYSA-N 465.336 6.556 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1 20412593 SVXGMKNRWXYDSP-SFHVURJKSA-N 458.002 5.074 0 40 JKAB Cc1cccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)c1C 20448474 BTTNSBDUWMRNTI-MRXNPFEDSA-N 454.979 5.349 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(OC(C)C)cc3)ccc2Cl)c(C)c1 20489712 OUTYWFJWJRUVBW-UHFFFAOYSA-N 487.021 5.475 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)c(C)c1 20767126 ALYURUJUHMNCOU-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB O=C(Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1)c1cccs1 20859446 BLRJCSXEEMJQNV-UHFFFAOYSA-N 466.588 5.092 0 40 JKAB O=C(OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)c1c(Cl)cccc1Cl 21175372 GYVZJRDPFDPYMK-UHFFFAOYSA-N 478.353 5.216 0 40 JKAB Cc1ccc(Sc2nc3c(C)cccc3cc2/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1 21596568 CAWZADMEADXRAP-NLRVBDNBSA-N 492.644 7.645 0 40 JKAB COc1ccccc1-n1c(-c2ccccc2)cnc1SCc1cc(=O)n2cc(C)ccc2n1 22166552 FAMLTLSWQZMDGC-UHFFFAOYSA-N 454.555 5.157 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1 22531226 OYXOHKKXLHIOGH-MRXNPFEDSA-N 450.991 7.148 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)Cc2ccccc2F)cc1 22535857 TYKUUBSSWFMZEM-QFIPXVFZSA-N 482.621 5.128 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1 22755757 XHICYKWRXZNKBS-UHFFFAOYSA-N 496.057 6.922 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc2nn(-c3cccc4ccccc34)nc2cc1C 22758157 QVMCFQTXTUSBMZ-UHFFFAOYSA-N 497.580 5.026 0 40 JKAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(COc2ccccc2)cc1 23055404 ZWKRPBUDOLJUQS-UHFFFAOYSA-N 461.949 6.021 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc(C)cc1 28047573 VWMOTZCOZGPDSC-UHFFFAOYSA-N 498.530 6.001 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl 28382658 ZJAYXAQWYOQPSK-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB O=C(Nc1nc2ccc(N3CCOCC3)cc2s1)c1cccc(-c2cc3ccccc3oc2=O)c1 32126735 GJJKALLZAYFPFH-UHFFFAOYSA-N 483.549 5.159 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1 33000377 RHMRMTJVANLJEP-SFHVURJKSA-N 487.650 5.938 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)Nc1cc(C(F)(F)F)ccc1Cl 33601564 YSYARZFGODJDIZ-VIZOYTHASA-N 458.820 5.173 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2ccc(Cl)cc2Cl)o1 33788688 GUHYINJNVGNCTE-UHFFFAOYSA-N 494.831 6.634 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)N[C@H]3CCC[C@H](C)[C@H]3C)c3ccccc3n2)cc1OC 35535515 BRMXLFJDQCEFHB-SVMVAKDDSA-N 476.573 5.017 0 40 JKAB O=C1N/C(=N\c2cc(C(F)(F)F)ccc2Cl)S/C1=C\c1ccc(-c2ccccc2Cl)o1 35645985 QUVKJSKDYHMSKG-ZDLGFXPLSA-N 483.298 7.164 0 40 JKAB CCCN1C(=O)[C@@]2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c2cc(Cl)ccc21 36357849 DJRFJXGCOKROLB-DEOSSOPVSA-N 466.946 5.152 0 40 JKAB CCOC(=O)CN1[C@@H](c2ccccc2F)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 49595755 AVAMQMBCIMHVQX-ZEQRLZLVSA-N 469.354 5.667 0 40 JKAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=N1 58872235 HYVKQSFGDUMEHM-FCYPAOMHSA-N 488.653 5.010 0 40 JKAB CSc1cccc(-n2nc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c3ccccc3c2=O)c1 64950168 RZTZGJLMCBATBT-UHFFFAOYSA-N 480.471 5.843 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(C(C)C)cc3)Oc3ccc(Cl)cc32)cc1 64986131 UWABYWDSZCHTRT-DEOSSOPVSA-N 485.005 5.367 0 40 JKAB Cc1cc(Br)ccc1NC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 69351880 BNNKLUFJQAACIU-KRWDZBQOSA-N 456.167 5.308 0 40 JKAB CCOC(=O)c1cc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)on1 91302058 JWLDSZFGMHPMOO-UHFFFAOYSA-N 471.553 6.800 0 40 JKAB CC(C)Oc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 96114818 GVWBPOKDVDLFLQ-SFHVURJKSA-N 458.466 5.099 0 40 JKAB biogenic Cc1cc(NS(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)ccc1Br 98072741 KAHGMNILVKGTRP-UHFFFAOYSA-N 473.108 5.340 0 40 JKAB BrC1(Br)C2CC3C[C@@H]1C[C@@H](C3)C2(Br)Br 100858060 WWNRDFPPQAVIHL-MIDKJMSJSA-N 451.822 5.025 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1Cc1ccc(Cl)cc1 106688267 MFJYLNSTALVQBO-CFRMEGHHSA-N 476.960 6.719 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccccc3)o2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 106737705 OCECQDFZSBTNQN-OCKHKDLRSA-N 471.943 6.049 0 40 JKAB O=C1C[C@@H](Sc2ccc(NC(=S)Nc3ccccc3)cc2)C(=O)N1c1cccc(Cl)c1 113562086 WFMMYJWELGUKMN-HXUWFJFHSA-N 468.003 5.573 0 40 JKAB CC(=O)OC[C@@H](OC(C)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 123190719 YMUBNMQWOJKNJR-CETGEMKLSA-N 462.627 5.072 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=c3\sc4nc5ccccc5n4c3=O)cc2Cl)cc1 197519792 HOWVILGGRWOIBF-MTJSOVHGSA-N 467.377 5.651 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c3ccccc3n2)cc1 222630195 UAUJIHJZXGVZFA-UHFFFAOYSA-N 471.988 5.835 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 222798363 OVKOEHJMXSWTRN-FQEVSTJZSA-N 471.812 5.358 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222929833 KICPLTYMTDCJIX-QGZVFWFLSA-N 495.447 5.493 0 40 JKAB CCC1(CC)C[C@H](NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1 223023861 YAPJWPKIHDTPIO-QRWLVFNGSA-N 499.460 5.347 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223025517 WEDPGVWOVQGTIC-MHZLTWQESA-N 476.642 5.337 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCCOC(C)C 223129158 MPUGBDRCLGFMQQ-DEOSSOPVSA-N 459.030 5.011 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(C)cc1 223144195 ZWLMNYCDHOIHHF-QZTJIDSGSA-N 477.468 5.182 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 223165892 AFZWIHBKMCSYRC-MUUNZHRXSA-N 480.608 5.303 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 223363427 SEBDGEAGIFHMEW-DEOSSOPVSA-N 485.411 5.148 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccccc1 223400795 JTHIYNBKVAMCBA-DNQXCXABSA-N 480.420 6.821 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223815009 HLPIRFZXQKBFGQ-LJQANCHMSA-N 459.055 5.607 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 223816356 RWCVXQITVIFTKP-DEOSSOPVSA-N 486.628 5.279 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1 224144173 WOYOHHICCVECMR-LJAQVGFWSA-N 486.656 5.664 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F 224154305 DDZDKZSVTFCTMN-MRXNPFEDSA-N 495.458 5.153 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccc(Cl)c(C)c1 224204575 GJGBRLHKDKJFOV-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1COc1ccc(-c2ccccc2)cc1 224218023 KBTHEHRUFNMJSO-UHFFFAOYSA-N 477.482 7.212 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c1 224373102 DOKOPRDGFFYLNS-SFHVURJKSA-N 465.421 5.179 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1 224379040 NPQRIUIKIFBDKF-UIOOFZCWSA-N 453.615 5.627 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Cl)cc1 224481957 UNKZMMCVNNJRBB-RPWUZVMVSA-N 489.000 5.489 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)c1 224548519 GXLNLUXYDZVGHG-LOSJGSFVSA-N 476.001 6.489 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)O)o1 224581961 CSMWFAJELIWZFG-DNQXCXABSA-N 471.538 5.226 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1CSc1ccc(Cl)cc1 224672818 HXPUMDDSLKDLKB-UHFFFAOYSA-N 476.823 7.046 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224902100 DKTVGQROPWJUNU-SFHVURJKSA-N 477.432 5.547 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 224940988 JKRAKKPVLOAQMD-MHZLTWQESA-N 490.644 5.617 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(SCc2c(F)cccc2Cl)s1 224993882 COVKZJCSTFZJJR-UHFFFAOYSA-N 472.394 6.072 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 225301847 NXPDESWIDPQANX-XMMPIXPASA-N 454.636 5.044 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1 225332284 ISNRPKMZCPESTC-GDLZYMKVSA-N 486.656 5.547 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 225361347 MYJCVCSJTWPLKJ-OAQYLSRUSA-N 465.421 5.323 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Cl)s2)N1c1ccc(OC2CCCC2)cc1 225361364 ZXBOFQUXTWJBKU-FGZHOGPDSA-N 456.036 6.295 0 40 JKAB O=C(CCc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 225372281 MCFJGCBLGFINRK-UHFFFAOYSA-N 455.407 5.129 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225408344 ARTZUYQWEQQZMJ-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)cc1 225575842 BAQFTKARCLOAJB-IZLXSDGUSA-N 495.652 5.490 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NC(c4ccccc4)c4ccccc4)ccc32)cc1 225847600 PYULRPWHLBIEDC-UHFFFAOYSA-N 482.605 5.266 0 40 JKAB Cn1cc(CCC(=O)N2CCC[C@@H]2c2ccc(CNC3CCCCCC3)cn2)c2ccccc21 257332148 XVXWNRQAYISRCF-MUUNZHRXSA-N 458.650 5.682 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC(=O)c1ccccc1F 408558563 RXLSVMMLGGLQDL-UHFFFAOYSA-N 493.354 5.040 0 40 JKAB C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408560281 YLGZYYKHGPAJEA-SECBINFHSA-N 456.178 5.093 0 40 JKAB CCc1s/c(=N\C(=O)c2cccc(Br)c2)n(CC)c1-c1ccc(Br)cc1 408560654 DUOMJBZQROYPNR-ATJXCDBQSA-N 494.252 6.065 0 40 JKAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1cccc(Cl)c1C 408626780 WYEBTJBRIRLYAE-UHFFFAOYSA-N 485.005 5.116 0 40 JKAB CCc1nnc(S/C(=C\c2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)O)o1 408631172 FREZAPWALQRZPZ-YVLHZVERSA-N 495.782 5.845 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)O)o2)c1 408633122 LRFCJYWCWRZUEA-UYRXBGFRSA-N 482.539 5.716 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc(C(C)=O)cc4)o3)C(=O)O)o2)c1 408633791 PMMQKENMOZPACX-XKZIYDEJSA-N 492.509 5.434 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)Nc1cccc(Cl)c1 408670328 ZJTMQJLPSPTLEB-UHFFFAOYSA-N 488.165 5.047 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408676990 PGWXCMFXHHLZDZ-UHFFFAOYSA-N 472.850 6.109 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408687563 UQDHJBBBNZEXGB-QBIMZIAESA-N 479.791 5.625 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2ccc(Br)cc2)cc1 408694502 JSFXTRIFRFWTSI-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408694868 NLPASTFOTGOOCH-NRFANRHFSA-N 479.385 5.590 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccccc3F)nc2-c2ccc(Br)cc2)cc1Cl 408698965 QLFKCOQHVYKOEK-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)[C@@H]1C[C@H](O)CN1C(=O)Oc1ccccc1 408737004 KQQDXUAKBKRYES-UNMCSNQZSA-N 485.565 5.050 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)Cc2ccccc2)cc1 408772459 LSLAWOFVFJFFDZ-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(Cc3ccccc3)OC2=O)c1 408842422 JZSCMMYBEFKVIL-RCCKNPSSSA-N 476.326 5.516 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3cccc(Cl)c3)cc2)cc1C 408925247 LJLTZAPEYNJFRX-UHFFFAOYSA-N 475.035 5.630 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 409098052 NEFWFPPCMAJCCV-UHFFFAOYSA-N 497.451 6.458 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)c4ccc(C)cc4)C3=O)cn(Cc3ccccc3)c12 409125971 KWXQCNGOQFPABN-YUMHPJSZSA-N 494.616 6.480 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC)C3=O)cn(Cc3ccc(Cl)c(Cl)c3)c12 409140184 FUIHOPPOBJHUFH-JAIQZWGSSA-N 459.398 6.615 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1 409176457 NZBGGKSTEBBQAD-NDENLUEZSA-N 458.967 5.502 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccccc1SC)S(=O)(=O)c1ccc(C)cc1 409268339 ZBLCKZFDUCHVCQ-UHFFFAOYSA-N 454.617 5.113 0 40 JKAB Cc1cc2nc3s/c(=C\c4c(C)n(Cc5ccccc5F)c5ccccc45)c(=O)n3c2cc1C 409389308 ASQPLXPAQLUWBE-WGARJPEWSA-N 467.569 5.524 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl 409392289 QYZMFJYHTBGJMT-UHFFFAOYSA-N 499.032 5.541 0 40 JKAB CC(C)(C)CC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570490 GZOHVEKJLGDHOZ-UHFFFAOYSA-N 477.693 5.734 0 40 JKAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCc3ccc(F)cc3)ccc21 643577117 GCNILQOISACQSV-UHFFFAOYSA-N 467.629 5.326 0 40 JKAB CC(C)n1c([C@H]2CCCN2C(=O)C[C@H](c2ccc(Cl)cc2)n2cccc2)nc2ccccc21 1615151854 HGVVCBFMAWNSKC-JWQCQUIFSA-N 461.009 6.415 0 40 JKAB Cc1ccsc1CN1CCC(N2C(=O)NCCCc3ccccc3[C@@H]2c2ccccc2)CC1 2037978356 RKFFHXVAHNZODZ-MHZLTWQESA-N 459.659 5.768 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(c5ccccc5Cl)=CC[C@]4(C)[C@H]3CC[C@]12C 2049238281 BQBVZUDGVJUZTI-PNVTXXEPSA-N 481.208 10.455 0 40 JKAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(Cl)c4)c3n2)cc1 649548 DINBKZMIQUBHDL-UHFFFAOYSA-N 463.271 5.902 0 40 JKAB Cc1ccccc1-c1nc2cc(NC(=O)c3ccccc3I)ccc2o1 726039 VSWKIMNUUKOTSW-UHFFFAOYSA-N 454.267 5.660 0 40 JKAB O=C(Nc1cccc(NC(=O)c2cc(I)ccc2Cl)c1)c1ccco1 805572 ILPZLHAXGNMZFQ-UHFFFAOYSA-N 466.662 5.042 0 40 JKAB Cn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 832588 ZRPUOGVEVKMXTA-UHFFFAOYSA-N 490.338 5.484 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 885118 VDBAGTNTIBEJDR-UHFFFAOYSA-N 485.609 5.331 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C(F)(F)F)oc2cc1O[C@H](C)C(=O)OC 943126 KDEVTCXXWWJNPN-GFCCVEGCSA-N 478.419 5.100 0 40 JKAB CC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3O)nc2c1 1105601 AMNDGSKMQZQQPP-UHFFFAOYSA-N 475.526 5.179 0 40 JKAB Cc1cccc(NCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)c1 1224431 VVUMWGPKXCMWOR-UHFFFAOYSA-N 463.994 5.572 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=O)Nc3ccccc3OC)cc2c1 1327210 UGMGBGOKGGUBPD-UHFFFAOYSA-N 471.557 5.342 0 40 JKAB Cc1ccc(-c2cc(C(=O)NCCC(c3ccccc3)c3ccccc3)c3ccccc3n2)cc1C 2086496 NMHQPQBXNKPRLE-UHFFFAOYSA-N 470.616 7.471 0 40 JKAB COc1ccc2c(c1)c(C(=O)COc1cc(C)cc3oc(=O)c(Cc4ccccc4)c(C)c13)c(C)n2C 2096348 SLYZZXHTXVXCDW-UHFFFAOYSA-N 495.575 6.071 0 40 JKAB biogenic CCOC(=O)[C@@H](Sc1nc2c(c(=O)[nH]1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2)c1ccccc1 2117696 RESGVPIUXWHMPI-ABYGYWHVSA-N 488.653 6.228 0 40 JKAB Cc1c(OC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)ccc2c1oc(=O)c1ccccc12 2122091 SZVPOKLXHVAKQG-UHFFFAOYSA-N 465.546 5.491 0 40 JKAB biogenic COc1cc([C@H]2Nc3ccc(C)cc3[C@H](OC(C)=O)C2(C)C)ccc1OCc1ccc(F)cc1 2138581 NVUUNQDCWDDUTP-SXOMAYOGSA-N 463.549 6.519 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)NCc2ccco2)C1 2182387 SWNOVTSOIBTCDP-MRXNPFEDSA-N 471.022 6.328 0 40 JKAB CCCSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 2183005 PMMHGMSAKWMVEB-FQEVSTJZSA-N 452.664 6.301 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)c2c(N)n(CCSc3ccccc3)c3nc4ccccc4nc23)cc1 2289362 FKRWHPSAMSJECH-UHFFFAOYSA-N 474.611 5.100 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1Cl 2378367 DAISBGKQBQPYAX-UHFFFAOYSA-N 456.445 6.176 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccccc1-c1nc2ccccc2s1 2593863 VPHMWAVZTLJPPQ-ZHACJKMWSA-N 455.366 6.931 0 40 JKAB O=C(CN(CCC1=CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 2618867 PSKWTMBHGWRPHA-UHFFFAOYSA-N 468.953 5.138 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1nn(-c2ccccc2)c(=O)c2ccccc12 2653908 XXISJNONNQVDLN-UHFFFAOYSA-N 458.930 5.415 0 40 JKAB COc1ccc(OC)c([C@@H]2C3=C(Nc4ncnn42)c2cc(Cl)ccc2O[C@@H]3c2cccs2)c1 2707475 GMSCHZSQQUTLSD-DHIUTWEWSA-N 478.961 5.570 0 40 JKAB COCCN(CCOC)c1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 2974853 XOQHKDZYOJSYII-UHFFFAOYSA-N 450.970 5.149 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(SC(F)F)cc1 3240842 IJDKMFXOLAADMO-UHFFFAOYSA-N 499.568 5.383 0 40 JKAB C[C@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3250850 KZCVSHPTAQZLMX-ZWSXMNCCSA-N 486.829 6.881 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccccc2Cl)cc1 3271459 NIZNXZCURZWLLS-UHFFFAOYSA-N 499.423 6.371 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)Nc1ccc(Cl)c(Cl)c1 3359661 ZYRHGAGKTWVBJE-UHFFFAOYSA-N 497.350 6.847 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1ccc(Cl)cc1 3378504 VAYKOHCWGXWHQU-QZTJIDSGSA-N 455.027 5.778 0 40 JKAB C[C@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 3394511 UKRBQYUUGXYRBP-QMEWPPBRSA-N 465.496 5.462 0 40 JKAB O=C(Oc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1)c1ccccc1 3633517 CZYNMQDXLBBVRO-AREMUKBSSA-N 470.550 5.221 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(=O)sc3c2)cc1C 3654031 ASWQWFFQPWQLRD-UHFFFAOYSA-N 459.589 5.082 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccccc2F)nc1C 3655743 FPUGCVSZQYTAEQ-FQEVSTJZSA-N 492.528 5.240 0 40 JKAB Cc1ccc(C(=O)Oc2ccc([C@@H](O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 3830323 FZGVEKPRDOIXJY-QHCPKHFHSA-N 461.558 5.163 0 40 JKAB in-man O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cc(-c2ccncc2)nc2ccccc12 6190247 OYWWKTCDHSBSED-UHFFFAOYSA-N 477.593 5.564 0 40 JKAB Cn1c(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)nc(-c2ccccc2)c1-c1ccccc1 6198922 HWKCRXGUCXNJRO-UHFFFAOYSA-N 456.489 5.747 0 40 JKAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)C1=O 8622715 WTMWJUBJYNXXAZ-SANMLTNESA-N 457.917 5.138 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cc1 8692756 DMAHLYYAJHRJTF-UHFFFAOYSA-N 479.385 5.834 0 40 JKAB aggregator c1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccc6ccccc56)nc4c32)cc1 8766724 MNBLREIPKCDIBI-MHZLTWQESA-N 476.539 7.384 0 40 JKAB Clc1ccc(CSc2nnc(Cc3sc(-c4ccccc4)nc3-c3ccccc3)o2)cc1 8781735 VDMMANBBFQWKDP-UHFFFAOYSA-N 476.026 7.397 0 40 JKAB Cc1cc(I)ccc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 8833140 LIDOZTKMTQDYJB-UHFFFAOYSA-N 480.758 5.533 0 40 JKAB Cc1ccc(-c2cc(-c3cc(-c4ccc(C)cc4C)n(-c4ccccc4)n3)nn2-c2ccccc2)c(C)c1 8856466 GOOAIRVYRWKFAO-UHFFFAOYSA-N 494.642 8.293 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(Cc3ccccc3)o2)cc1 8861128 MFSBRWMCDCJAAE-DEOSSOPVSA-N 484.581 5.139 0 40 JKAB CC(C)Oc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 8901590 MDDNOZHEMOYCDM-UHFFFAOYSA-N 477.992 5.342 0 40 JKAB CCOc1ccc(Br)cc1[C@H]1N=C(O)c2c(sc3c2CC[C@H](C(C)(C)CC)C3)N1 8919971 DFRGIFOHBULMOO-RBZFPXEDSA-N 477.468 6.879 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)Nc4cccc(F)c4)sc3n2)cc1 9009573 VTVPATFHUHRFJS-UHFFFAOYSA-N 483.568 6.921 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3cc(C)ccc3N12 9010127 XSQCPFOFYOILOK-LSMVNSQTSA-N 480.539 5.086 0 40 JKAB CC(C)CCN1C(=O)N(c2cccc(Cl)c2)[C@@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C 9144763 CTWAVROOCBKSTF-FQEVSTJZSA-N 479.408 6.310 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(c2=O)[C@H]2CCCC[C@H]2S3)c1 9232041 PCJGSCZDMIGZLF-VQTJNVASSA-N 498.073 6.057 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(C)c2)cc1 9237044 ZJXNKMBFPTWERX-GOTSBHOMSA-N 471.586 5.050 0 40 JKAB CCc1ccc(C2=NN(c3ccccc3)[C@]3(CC2)SC(C(C)=O)=NN3c2cccc(Cl)c2)cc1 9300944 ZGIDJPDYKQETQM-MHZLTWQESA-N 489.044 6.717 0 40 JKAB O=c1oc2ccccc2c(O)c1C(c1ccc(Cl)cc1Cl)c1c(O)c2ccccc2oc1=O 9310733 RJMIWDWDZZZYIZ-UHFFFAOYSA-N 481.287 5.798 0 40 JKAB COc1ccc(NCc2cc3ccc(C)cc3n(CC(=O)Nc3ccc(C)cc3C)c2=O)cc1OC 9319948 QRYIESCUYYWRLJ-UHFFFAOYSA-N 485.584 5.195 0 40 JKAB CCc1ccc(C2=NN(c3ccccc3)[C@]3(CC2)SC(C(C)=O)=NN3c2cccc(C)c2)cc1 9348262 FNUWADADXJZAOP-NDEPHWFRSA-N 468.626 6.372 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9495048 OPMHZLOECNWBSK-UHFFFAOYSA-N 465.916 5.680 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)nnc1-c1ccccc1 9510345 ARBJZSCLCZILLF-NRFANRHFSA-N 492.004 5.681 0 40 JKAB Cc1nc(-c2ccc(CCNC(=O)Cc3ccc(OCc4c(C)noc4C)cc3)cc2)cs1 9579896 LFUSXRKXUVSROB-UHFFFAOYSA-N 461.587 5.204 0 40 JKAB CCCN(C(=O)Nc1cc(Cl)ccc1OC)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9606982 UEAZNIFDEDBWHT-UHFFFAOYSA-N 484.065 7.968 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2-c2cccc(C(F)(F)F)c2)cc1 9616792 OTQPVFSOKVFHRS-UHFFFAOYSA-N 476.524 5.113 0 40 JKAB O=C(Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccc(Br)cc12)c1ccc(Cl)cc1 9659842 HRNPOESGYXVHTQ-UHFFFAOYSA-N 489.152 6.985 0 40 JKAB biogenic O=C(c1c[nH]c2ccccc12)[C@H](Sc1nnc(NC[C@H]2CCCO2)s1)c1ccccc1 9666807 HTNKDJOUALOMKN-IIBYNOLFSA-N 450.589 5.327 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1 9750605 KPLRDZXTCKZDTF-MRXNPFEDSA-N 483.977 5.014 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c(Br)c1 9993370 RZPNMMOVPBUULO-UHFFFAOYSA-N 452.308 5.287 0 40 JKAB CC(=O)N1c2ccccc2[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1C 10153239 ZIFQDFPBHYWHJS-XDHUDOTRSA-N 454.979 5.422 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N1CCc2ccccc2C1 10224560 LGEREJSYBZFCNA-IBGZPJMESA-N 452.583 5.271 0 40 JKAB CCOc1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1 10294293 NKUMJEWPWASNKJ-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB CCCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 11566025 IIFRYYAVQRGUBM-UHFFFAOYSA-N 465.059 5.462 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1cccnc1 11852560 QZJIDEFRERTWOZ-BKYBNREYSA-N 465.615 7.220 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3oc4ccccc4c3C(=O)c3ccc(C)c(F)c3)no2)cc1 11915062 JGKGEAATKWUYJH-UHFFFAOYSA-N 470.456 6.027 0 40 JKAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)cc1 11916733 XYNAZKBYMYBFJR-UHFFFAOYSA-N 486.593 5.272 0 40 JKAB CC(C)(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1 12285484 CLABMIBKPDPWCL-MUUNZHRXSA-N 461.989 5.687 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)Cc1c[nH]c2ccccc12 12474834 QJIFVDXIQKXSIP-MUUNZHRXSA-N 485.653 5.991 0 40 JKAB O=C(N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1ccc(Br)o1 12541016 UORSBUKGTRCILG-QGZVFWFLSA-N 464.241 5.457 0 40 JKAB O=C(N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1)C12CC3CC(CC(C3)C1)C2 12639920 JUWUSRQDDSHBDD-UHFFFAOYSA-N 494.064 5.272 0 40 JKAB CSCC[C@H](NC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1nc2ccccc2[nH]1 12648289 LVHRFLZSHMUFNP-QHCPKHFHSA-N 467.598 5.640 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)nc3ccccc32)cc1 12657593 VGEHUQAZFFGIJR-UHFFFAOYSA-N 492.910 5.832 0 40 JKAB O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCC(c2nnc3ccccn23)CC1 12696759 HRUZJCJJOFSWOI-UHFFFAOYSA-N 473.989 5.679 0 40 JKAB O=C(/C=C/c1csc(-c2ccc(F)cc2)n1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 12798506 FCPIKTUVNSWICH-FMIVXFBMSA-N 480.952 5.857 0 40 JKAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(-c2ccco2)nc2ccccc12 12919367 WRPXOPNZSFSIHM-UHFFFAOYSA-N 453.420 5.224 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cc(C)n(Cc3ccccc3)c2C)cs1 13040647 MJXBZPSZHFMAKE-UHFFFAOYSA-N 466.006 6.256 0 40 JKAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c1C 13042228 PATQGFLYOXKWFO-UHFFFAOYSA-N 453.007 5.960 0 40 JKAB CCc1ccc(-n2c(-c3ccncc3)nn(CN(C)Cc3ccc(Cl)cc3Cl)c2=S)cc1 13071508 BLPSPRMRZFDDHO-UHFFFAOYSA-N 484.456 6.424 0 40 JKAB Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 13130329 ZSLPKZMNCCDKMZ-UHFFFAOYSA-N 478.508 5.298 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2ccccc2)cc1Cl 13141854 YPZZWATWKCAZMX-UHFFFAOYSA-N 468.941 5.466 0 40 JKAB COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2cccc(C)c2)c1C 13424266 DQVJMOKPHDVPGR-UHFFFAOYSA-N 466.603 5.559 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499015 PQCRETJBEXPCNN-DEOSSOPVSA-N 492.693 5.738 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCC1)c1cc2ccccc2o1 13527357 DWNDFSXCOXKRDU-UHFFFAOYSA-N 495.988 5.740 0 40 JKAB C[C@@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13669807 IQTQGWCHNLBMSR-CQSZACIVSA-N 490.975 5.300 0 40 JKAB C[C@@H]1C[C@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)c2ccccc2N1C(=O)/C=C/c1ccco1 13893658 IWYBXPPXCULLRF-OASULLCPSA-N 480.539 6.645 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2cc(Cl)ccc2Cl)cc1 14154802 IXXOBZIQTFKONV-UHFFFAOYSA-N 485.339 5.414 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)c3)nc2c1 14270697 IMTPGYMYOTWWEC-UHFFFAOYSA-N 473.598 6.273 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1C 15783684 ZFKYNPYRGRZUSZ-ZEQRLZLVSA-N 482.609 5.347 0 40 JKAB Cc1cc(SCC(=O)N2N=C3/C(=C/c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)nc2c(C)cccc12 16044545 WBJYOIZPYCGELP-QDYFNMGVSA-N 497.620 6.953 0 40 JKAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCc2ccccc2)c1 16044918 RGWIKOYPROZJNI-UHFFFAOYSA-N 478.614 5.533 0 40 JKAB COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccccc2Cl)cc1OC 16227302 SBUQZOGSTPNKIG-QFIPXVFZSA-N 496.991 5.748 0 40 JKAB Cc1cc(OC(=O)CCCCCCCCCCC(=O)Oc2ccc(Cl)c(C)c2)ccc1Cl 16282292 WPFZONQJUHIEKR-UHFFFAOYSA-N 479.444 8.022 0 40 JKAB O=C(NC[C@@H]1CCC[C@@H](CNC(=O)c2cc(F)c(F)cc2Cl)C1)c1cc(F)c(F)cc1Cl 16383084 ZOPBIJFLOURGBT-VXGBXAGGSA-N 491.312 5.516 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1cc(C(F)(F)F)ccc1Cl 16490392 QHCJELRPJAEWHS-UHFFFAOYSA-N 484.883 5.177 0 40 JKAB C[C@@H]1S[C@]2(C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)N(c2ccc(Cl)cc2)C1=O 16608185 VHRMQLYIASVYPF-XRHLQHRESA-N 490.028 5.024 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1 16788713 FVOMTIULMQEPFJ-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3cc(C)ccc3C)CC2=O)cc1 16902812 XHNGNEGHKWHHHW-ILBGXUMGSA-N 483.612 5.176 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2cccc(C)c2)cc1 20110787 IUALXHWWLDDSSL-AREMUKBSSA-N 464.631 5.402 0 40 JKAB FC(F)(F)c1ccc2c(c1)ncc1c(-c3ccccc3)nn(-c3ccc(Br)cc3)c12 20183436 FSMNWDCOYKXCHL-UHFFFAOYSA-N 468.276 7.022 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 20234240 UVVPKJCILWKVPM-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3)nc2c1 20314180 ALDZCSRMSRCVBA-MRXNPFEDSA-N 469.566 6.881 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)Nc3ccc(F)cc3)cc2c1 20448286 ZYWUFTPVGZOCPR-UHFFFAOYSA-N 484.574 5.435 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc(C)c1I 21595751 LONDDBQCHGKPAZ-UHFFFAOYSA-N 451.691 6.074 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc5nsnc5c4)c3)nc2c1 21595783 JXZGOZMKFSSRRH-UHFFFAOYSA-N 459.556 5.189 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](OC(=O)c1sc(-c2ccsc2)nc1C)c1ccccc1 22001606 FPSPYYLQNHOHEU-OAQYLSRUSA-N 478.595 6.116 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 22510222 ZAYINCNGZFXFBC-UHFFFAOYSA-N 475.035 6.122 0 40 JKAB CCCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)cc1 22564515 BMTVREQECPMYQW-UHFFFAOYSA-N 457.578 5.616 0 40 JKAB COc1ccc(-c2nc(C(=O)OCC(=O)Nc3c(C)cccc3C(C)C)cs2)cc1OC 25840695 WQTOBNBPFCRFDO-UHFFFAOYSA-N 454.548 5.055 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccccc2C(C)C)sc(C)c1-c1cccc(Cl)c1 28284478 MSJHKFJFGIXQCJ-UHFFFAOYSA-N 457.979 6.304 0 40 JKAB CC(C)OCCCN(Cn1c(=S)sc2ccccc21)Cn1c(=S)sc2ccccc21 31769029 MHDYOSNDPQKEES-UHFFFAOYSA-N 475.730 6.910 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2Cl)CC1=O 31903489 FRTUCNCZUCHKDF-LJQANCHMSA-N 475.976 5.688 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cccc(COc2ccccc2)c1 32115328 ZWGMIPNHTCOWCL-UHFFFAOYSA-N 490.893 7.258 0 40 JKAB C[C@H](c1nnc(SCC(=O)N(Cc2ccco2)C2=CCCCC2)n1-c1ccc(F)cc1)N(C)C 32736492 ABFJFGDUJGRSGN-GOSISDBHSA-N 483.613 5.201 0 40 JKAB Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)Nc1ncc(Cc2ccccc2)s1 32936129 QQHAEDISQZBCRP-UHFFFAOYSA-N 468.003 6.262 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(OC)cc3)cc(OCC(=O)N(C)c3ccccc3)c2c1 32985711 LUVNQRULPGGOCW-UHFFFAOYSA-N 470.525 5.129 0 40 JKAB CCOc1cc(COc2c(Cl)cc(C(=O)O)cc2OCC)ccc1OCc1ccccc1 33376275 VGUAQASQAKRCBC-UHFFFAOYSA-N 456.922 5.994 0 40 JKAB COc1ccc2c(c1)[C@H]1NC(=S)N(c3ccccc3)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(C)cc1C 33703469 RZTXUFHGIGHWPQ-XFAFFCHDSA-N 473.598 5.111 0 40 JKAB CCc1ccccc1N1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)SC1=S 35039581 SQGRWIHZRQFUDJ-BUVRLJJBSA-N 496.053 6.896 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc(-c4cc5ccccc5oc4=O)c(Cl)c3)o2)cc1C 35177065 SREDGIGJZGWLDB-UHFFFAOYSA-N 469.924 7.243 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(C)c1)C(c1ccc(Cl)cc1)=N2 35372527 CICWIUHDKGEXED-UHFFFAOYSA-N 455.027 5.034 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Cl)cc2Cl)cc(I)c1OC 35385751 XKRJXHLPZVDXFX-UHFFFAOYSA-N 466.102 5.258 0 40 JKAB Cc1nc2c(o1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2 39167081 URFXEEAKFUIOAL-UHFFFAOYSA-N 499.570 6.772 0 40 JKAB in-vitro Cc1cc(NC(=O)[C@@H](Sc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)c2ccccc2)no1 40012670 NHMHJUSVBRQPQY-DEOSSOPVSA-N 496.596 5.715 0 40 JKAB Cc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(Cl)cc45)ccc32)c1-c1ccc(Cl)cc1 40397671 SYNYYPAKNXNABF-UHFFFAOYSA-N 488.378 6.050 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 57523007 RCLXNBNEDKQRFY-UHFFFAOYSA-N 460.603 5.539 0 40 JKAB COC(=O)CCN(Cc1ccccc1)C(=O)c1sc(NC(=O)c2ccccc2Cl)cc1C 58061465 BEPVOFZJESDAQR-UHFFFAOYSA-N 470.978 5.168 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3sc4ncccc4c3N)n2C2CCCCC2)cc1 64370059 UEDBZQNXCICLSF-UHFFFAOYSA-N 494.646 5.382 0 40 JKAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccc(C34CC5CC(CC(C5)C3)C4)cc1)O2 64988624 JZLWTHKKBRKBMO-CEKVKBHZSA-N 494.657 5.019 0 40 JKAB BrC1(Br)[C@H]2CC[C@@H]3[C@@H](CC[C@@H]21)C3(Br)Br 71254671 CBZFVWOOXISXFJ-KVFPUHGPSA-N 451.822 5.025 0 40 JKAB Fc1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Br)cc3)=NN12 72332604 QBSZWYRITOAXKI-IRLDBZIGSA-N 457.730 6.484 0 40 JKAB O=C(COc1ccc(Cl)cc1)Oc1cc(-c2ccc(Br)cc2)c2oc(=O)sc2c1 80343724 HTCHFSSCVOPIBD-UHFFFAOYSA-N 491.746 5.922 0 40 JKAB Cc1cc(C)c(NC(=O)CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)c(C)c1 96506531 RSYNLEODAUNASS-HZHRSRAPSA-N 473.573 5.867 0 40 JKAB Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O 100112417 OWOKQWCWRGTRSA-KBPBESRZSA-N 472.657 5.271 0 40 JKAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)c1ccc(Br)cc1 101189952 DQLWGOYMBABQNS-UHFFFAOYSA-N 460.397 5.231 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4cccc(OC)c4)C3=C(O)C2)cc1 101431149 WBXJKNDBTIKCIF-KCWXNJEJSA-N 468.553 6.274 0 40 JKAB CC(C)CC(=O)N1c2ccccc2N=C2C[C@H](c3cccc(F)c3)CC(O)=C2[C@@H]1c1ccccc1 102003821 FPBSWRUUWPEISC-CHJDUVSTSA-N 468.572 7.422 0 40 JKAB CC(C)CC(=O)N1c2ccccc2N=C2C[C@H](c3cccc(F)c3)CC(O)=C2[C@H]1c1ccccc1 102003829 FPBSWRUUWPEISC-SMSORMJASA-N 468.572 7.422 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ncnn4[C@H](c4cccc(Br)c4)C3=C(O)C2)c(OC)c1 102680199 VWVNZEXTQBCKGB-JLCFBVMHSA-N 481.350 5.123 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)N1c1cccc(Br)c1 102707091 LKKNGOPEDJTLJJ-SDHOMARFSA-N 499.364 5.653 0 40 JKAB COc1ccc(Oc2ncccc2NC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 103291167 OTBBCMNHKUWROE-SNTCSEMISA-N 457.368 5.555 0 40 JKAB CCCOc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)cc3C(F)(F)F)CC2=O)cc1 103717810 JPMLVFGNHJXTOH-CYBMUJFWSA-N 485.300 5.248 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1OC 106687395 MOQNGBACEGSISJ-SXGWCWSVSA-N 468.756 5.356 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1F 107028164 RLCCZBLHRIVJIA-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SC[C@@H](O)c1ccccc1 108962246 MZFWZNQBKZTBII-JWKIXQPRSA-N 467.610 5.819 0 40 JKAB COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc2c1OCO2 118913508 OENMPHULXSOBTB-IOVSYFCCSA-N 454.607 5.182 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(Br)cc1)[C@H]2O 118916173 SQSATFFWMCAYDW-MTCCVVSYSA-N 457.452 6.127 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2ccc(C)c(Cl)c2)cc1 222758428 PANVLDYIPIYEAC-UHFFFAOYSA-N 493.028 5.622 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 223145282 OPNOIZYRRFGMTK-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl 223191969 GACAGKYCZLLJGD-IAGOWNOFSA-N 479.846 5.367 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223820727 HGROUYPDHUWTMK-IBGZPJMESA-N 457.014 5.318 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1ccc(Sc2ccccc2)nc1 224004204 TWQHEQBXIVIGLB-UHFFFAOYSA-N 468.091 7.075 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)cc1 224231717 NOTSPSJRUBZHTN-DQEYMECFSA-N 457.624 6.620 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 224287253 UQDRWJODHPZNOK-AREMUKBSSA-N 463.021 5.357 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1C 224378278 FBFNWJOULWEHQM-VSGBNLITSA-N 466.654 6.790 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 224388706 QOHYLVFIUCUDST-RUZDIDTESA-N 497.466 6.091 0 40 JKAB CC(C)(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1 224491537 RKRLIIRBCQOBCP-PMACEKPBSA-N 455.425 5.578 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccccc3)o2)N1c1ccc(Oc2ccccc2)cc1 224649443 OWZBDBPFJSSDOG-WDYNHAJCSA-N 489.600 7.311 0 40 JKAB COc1ccc(C)cc1N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 224764303 ZXRGBZQDLSDOMA-UHFFFAOYSA-N 466.559 5.088 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225150274 ILWGINKBYZEWOU-INIZCTEOSA-N 481.851 6.056 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 225279330 RYUSVWRDTVPCEE-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 225284384 LEXRDGOZTHBZMA-SJORKVTESA-N 467.462 5.559 0 40 JKAB CC(C)(Cc1ccccc1)NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 225287205 ANMOFRMXIPTXMM-SANMLTNESA-N 479.045 5.865 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 225302478 QNJWFVXQWUIUSB-OAQYLSRUSA-N 485.452 5.699 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 225305896 MFNKCUPQVKTIMR-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 225377206 NCUYXFQJWIMFDR-RBUKOAKNSA-N 477.070 5.553 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 225463145 CDMKZPZYXULLQK-HHHXNRCGSA-N 492.660 5.864 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225575933 AOMKJQFSXPZFCO-OAHLLOKOSA-N 471.425 5.308 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225611164 FERBXXGKEFGJDQ-VWLOTQADSA-N 499.438 5.539 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225613086 YQOGTZBLGFGRQH-ZDUSSCGKSA-N 476.231 5.785 0 40 JKAB Cc1ncc(C(=O)N(C)C)c([C@H]2CC[C@H](CN(Cc3ccc(F)cc3)Cc3ccc(F)cc3)CC2)n1 253530796 AIZGFLKXLJEKKG-SAIGFBBZSA-N 492.614 5.741 0 40 JKAB CC(C)Oc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(F)cc2)O3)cc1 257225947 FINAAJXNFJABNV-LJAQVGFWSA-N 491.559 5.276 0 40 JKAB CN1C(=O)C2(CCN(C(=O)c3ccccc3-c3ccccc3)CC2)C[C@@H]1Cc1ccc(F)cc1 257263099 LOJKWYBSFDBHBP-DEOSSOPVSA-N 456.561 5.189 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1 257267331 MGVBAJURKPDQRB-HSZRJFAPSA-N 470.544 5.284 0 40 JKAB O=C(N1CCC[C@H]1c1cccc(Cc2cccc(F)c2)n1)C1(c2cccc(F)c2)CCOCC1 257313264 UROXZMMQDUYRDH-SANMLTNESA-N 462.540 5.363 0 40 JKAB Cc1cccc(CN(CCc2c[nH]c3ccccc23)[C@@H]2CC[C@@H](NCc3ccccc3)[C@H]2O)c1 257331290 XSEFWKLCMXNTTR-IDZRBWSNSA-N 453.630 5.203 0 40 JKAB Cc1ccc(C)c(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)c1 260834436 MAYOJVWFLVWWEE-JOCHJYFZSA-N 476.642 5.255 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1NC(=O)c1ccc(Cl)cc1 408559202 WBSZNBRSRLAECM-UHFFFAOYSA-N 462.980 5.124 0 40 JKAB C[C@H](Oc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)NC1CCCCC1 408589400 HKKUBZHOSHPWMO-AWEZNQCLSA-N 471.406 5.010 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)ccc1Cl 408600448 YQUBKOCKIZJDCT-UHFFFAOYSA-N 471.797 5.394 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C 408616946 BRGRTKDFICFEHV-UHFFFAOYSA-N 485.005 5.116 0 40 JKAB CCCc1nc(S/C(=C\c2cc(Cl)ccc2OCc2ccccc2Cl)C(=O)O)n[nH]1 408630930 DSIOWKQCJJSZPY-WQRHYEAKSA-N 464.374 5.861 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)c1ccc(F)cc1 408639748 YMIKLLZRMSRLLC-OAQYLSRUSA-N 483.495 5.550 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1 408643554 BNJNWFMIBDIOEX-UHFFFAOYSA-N 480.948 5.595 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 408695763 YTNIFSJQCOOLRI-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB O=C(NCCSCc1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705137 YRQMVPBORJVOFE-AREMUKBSSA-N 497.085 5.777 0 40 JKAB O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1 408750757 RIVJPXYKVKTJKI-HHLQZUTDSA-N 486.618 6.203 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3\SC(=O)N(c4ccccc4)C3=O)cc2Cl)cc1 408808313 FRKFNFRILYHPPD-BKUYFWCQSA-N 470.377 7.122 0 40 JKAB Cc1cccc(COc2c(Cl)cc(/C=C3\SC(=O)N(C)C3=O)cc2Br)c1 408811970 NFVCVUGTSPUZPQ-SXGWCWSVSA-N 452.757 5.656 0 40 JKAB CCc1ccc(-c2nc(Nc3ccc(I)cc3)sc2CC(=O)O)cc1 408883943 XFXPXAYRIJGOFB-UHFFFAOYSA-N 464.328 5.348 0 40 JKAB CCOC(=O)N[C@H](CC(=O)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1 408979964 OZFKDUUTWPXJOW-QGZVFWFLSA-N 474.380 5.389 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 408981077 YWAMERFUNDKDQH-INIZCTEOSA-N 453.592 6.678 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(C)cc4)c(OCC)c3)C(=O)O2)cc1 409008887 OWLXSFVIYGPTIL-KQWNVCNZSA-N 471.509 5.356 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4)c(OCC)c3)C(=O)O2)cc1 409009052 SKOJHEKBCVPSBP-JWGURIENSA-N 457.482 5.048 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 409078364 BUCNETZACBTQFK-UHFFFAOYSA-N 471.022 5.083 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccc(Cl)cc2)cc1C 409096303 DDXYCZPTWDYXJC-OALUTQOASA-N 469.054 6.086 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)c(Cl)c2)cc1C 409107138 QHDDJVCDLXKHQQ-UHFFFAOYSA-N 454.426 7.074 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(C)cc4)C3=O)cn(CC(=O)N3CCCC3)c12 409136838 ZWIVTJQNOMPGAU-HAHDFKILSA-N 473.598 5.375 0 40 JKAB Cc1c(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1 409140416 FCQHCRHUGVKTJC-ZXVVBBHZSA-N 466.606 6.667 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O)Nc1ccc(F)cc1 409175020 XZTWYOHIEYMWOP-LPYMAVHISA-N 480.492 5.219 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)cc1 409179951 QSLZXAJEKAEVQQ-UHFFFAOYSA-N 465.509 5.536 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3c(OCc4ccccc4Cl)ccc4ccccc34)C2=O)c1 409235127 YQLBCZFVRZOMRF-WGOQTCKBSA-N 482.967 6.474 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2ccc(C)c(Cl)c2)c1 409375184 GVBGUCKMTQGKST-QHCPKHFHSA-N 498.004 5.434 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccc(C)cc3)n2)sc2c1CCCC2 409386681 WOAGGBCSUFNTFJ-UHFFFAOYSA-N 481.643 5.608 0 40 JKAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2cccc(OCCCn3ccnc3C)c2)CC1 585273284 ZBHFODXJHZMDBV-LJAQVGFWSA-N 477.649 5.419 0 40 JKAB Cc1cc(OC[C@]2(O)CCCN(Cc3ccc(OCCCn4ccnc4C)cc3)C2)cc(C)c1Cl 585274781 ZLLUKRPKSHCFOH-NDEPHWFRSA-N 498.067 5.337 0 40 JKAB Cc1cc2c(cc1-c1ccnc(N3CCOCC3)n1)N(C(=O)c1ccccc1)C(C)(C)C[C@@H]2C 618257335 VXIPSMZBOUYNSR-FQEVSTJZSA-N 456.590 5.221 0 40 JKAB Fc1cccc(CN2CCOCCOc3ccc(-c4cncnc4)cc3Cc3cccc(c3)C2)c1 643557683 YZSNUJIHYSOUHL-UHFFFAOYSA-N 469.560 5.285 0 40 JKAB CO[C@@H](C(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)CN2Cc1ccccc1)c1ccccc1 2037834549 PFKWFPBHGQJHJL-CDRKEARJSA-N 476.567 5.169 0 40 JKAB COc1ccc2cc([C@@H](C)C(=O)OCC(=O)OCCCCCC(=O)OCc3ccccc3)ccc2c1 2061000053 ZUEHJKZYJSIHIH-OAQYLSRUSA-N 492.568 5.342 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 642287 FTIVWOBQYFNRCZ-CQSZACIVSA-N 492.432 5.135 0 40 JKAB C[C@H]1CCCc2sc3c(c21)c(=O)n(-c1ccccc1)c1nnc(SCC(=O)c2ccccc2)n31 985799 ROORPVGCNUULNF-INIZCTEOSA-N 486.622 5.510 0 40 JKAB COc1ccc(C(=O)Nc2nnc(CCSc3cc(Cl)ccc3Cl)s2)cc1OC 991204 YTAGTQPAYBPDPG-UHFFFAOYSA-N 470.403 5.449 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(=O)Nc4ccc(F)cc4)n3C)cc12 1224008 IOYBUVQHGCSJIR-UHFFFAOYSA-N 478.578 5.061 0 40 JKAB CCc1nc2sc3c(SCC(=O)Nc4ccccc4C)ncnc3c2c2c1COC(C)(C)C2 1240723 HCZADMCEIHGUIR-UHFFFAOYSA-N 478.643 5.692 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1F)C(=O)c1ccco1 1341677 IHLVBDUXQINTPZ-XMMPIXPASA-N 452.501 5.390 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)Nc3cccc(Cl)c3)cc2c1 1353179 OEOGBZCPYNFXPZ-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB CCN(CC)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3OC)c(C(F)(F)F)oc2c1 1455572 GQGDJGFHHWBBSN-UHFFFAOYSA-N 451.397 5.453 0 40 JKAB biogenic O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCOc1cc(Cl)ccc1Cl 1889337 NSFBYPMHOVQYAE-UHFFFAOYSA-N 473.787 6.883 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1)c1ccc(Cl)cc1Cl 1958787 XVSOCPVQZFJPAL-UHFFFAOYSA-N 452.124 7.361 0 40 JKAB C[C@H]1C[C@H](C)CN(C(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccc(Br)cc23)C1 2108058 WUSGJUJBBCXOSV-ROUUACIJSA-N 479.462 7.080 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2Cl)c1 2145016 FDLQFWUIPDZWKR-UHFFFAOYSA-N 494.020 5.688 0 40 JKAB C[C@H]1CCCCN1C(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1ccc(Cl)cc1Cl 2182450 ZRRXXTYMZPSDKW-NSHDSACASA-N 460.188 6.567 0 40 JKAB Cc1ccc(-n2c(SCCC(C)C)nc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1 2274698 DGCXFOBEKPJYLN-GOSISDBHSA-N 454.705 7.045 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1ccccc1 2389258 HOHXOGJCMLAOPO-JOCHJYFZSA-N 483.948 5.497 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)sc2c1CCCC2 2415754 AHEYCQRSBSBZOA-UHFFFAOYSA-N 473.550 5.829 0 40 JKAB Cn1c(NC(=O)c2cccc(Br)c2)c(-c2ccccc2Cl)c(=O)c2ccccc21 2440610 SNOFZPSDDSBKRQ-UHFFFAOYSA-N 467.750 5.874 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2444677 OYEKNXQQEQTBFZ-UHFFFAOYSA-N 498.696 7.394 0 40 JKAB Cc1nc2c(ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCCC[C@H]5C)cc4)sc32)s1 2481133 UYIJMLNICABNOC-CYBMUJFWSA-N 486.644 5.030 0 40 JKAB FC(F)Oc1ccc(NC(=S)c2sc(N3CCOCC3)nc2-c2cccs2)cc1 2659896 LBPZLRNSFYLBDZ-UHFFFAOYSA-N 453.561 5.097 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(COc2ccc(Cl)cc2Cl)cc1 2755788 QKZRTJZOEYFWSD-UHFFFAOYSA-N 474.693 7.497 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3011233 ZQLYMIQQSQIRCL-KDOFPFPSSA-N 499.276 5.831 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(F)c(S(=O)(=O)NCc2ccccc2Cl)c1 3021933 CZWUOMRPUKOHOK-UHFFFAOYSA-N 487.767 5.517 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cccc(S(=O)(=O)NCc4ccccc4)c3)ccc21 3216510 XSGDGNSVFYCOGQ-UHFFFAOYSA-N 483.593 5.545 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)c3ccccc3n2)cc1 3265864 FFUCGERUELPATJ-UHFFFAOYSA-N 481.335 6.013 0 40 JKAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 3359004 TVLCESCZGQXGBR-AWEZNQCLSA-N 473.754 5.652 0 40 JKAB CCOc1ccc(Oc2ccccc2NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1 3415306 ZMDKGQDUORINOJ-UHFFFAOYSA-N 494.613 5.613 0 40 JKAB COc1ccc(CCNC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1OC 3435479 MFOQVXBJTVMIKR-UHFFFAOYSA-N 474.582 5.477 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl 3445636 PRMPWFLHNOKNBM-UHFFFAOYSA-N 467.904 5.002 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4OC)cc3N2)cc1 3584096 FUBPKJDMIFTPLM-BEFAXECRSA-N 480.874 5.466 0 40 JKAB CCCCC(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1 4122700 BWTSKJXTPZICDT-UHFFFAOYSA-N 461.862 5.491 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Br)cc1Br 4156434 UJRBQYAYZPTJFR-UHFFFAOYSA-N 470.548 6.081 0 40 JKAB C[C@@H](CC[C@@H]1CCCO1)OC(=O)CCCCCCCCC(=O)O[C@H](C)CC[C@@H]1CCCO1 4897239 GQJKXNKROYIYTA-KIHHCIJBSA-N 454.648 5.889 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2-c2ccccc2)cc1 6090029 DKHUYZVFKGSPKF-UHFFFAOYSA-N 489.601 5.018 0 40 JKAB Cc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1 6195462 UKVMKNIAJWJHJD-UHFFFAOYSA-N 477.611 5.334 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(OC)c3)C(=O)[C@H]12 6632124 FCEGSDBZPBMBJR-TVNKHIRZSA-N 491.587 5.801 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4O)cc3N2)cc1 7059457 OIHUSPAGABNXOB-KSSFIOAISA-N 466.847 5.163 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)C(=O)O2)cc1 8395988 INBASGJQRZZFIO-IMRQLAEWSA-N 475.544 6.498 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4cc(C)cc(C)c4)sc3n2)cc1 8441333 XMAFVPWZKQQCFG-UHFFFAOYSA-N 479.605 7.090 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)c1cccc(Cl)c1 8718871 RFECFNSKNMCTLC-QRWLVFNGSA-N 491.444 5.400 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](Nc2ccccn2)c2ccc(OC(F)F)cc2)c1C 8763393 GZDXMHUQKUHOBU-OAQYLSRUSA-N 469.513 6.408 0 40 JKAB COc1ccc(NCN2c3c(Cl)cc(Cl)cc3Sc3cc(Cl)cc(Cl)c32)cc1 8781206 FOHDVRJHLILAND-UHFFFAOYSA-N 472.224 7.981 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)n1 8827452 UKUUKJVECDENTO-HXUWFJFHSA-N 464.974 6.259 0 40 JKAB O=C(Cc1csc(SCc2ccc(Cl)cc2)n1)N1CCN(c2ccccc2F)CC1 8854275 GKCCWPQCPCJEOD-UHFFFAOYSA-N 462.015 5.119 0 40 JKAB C[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)C(=O)N1CCc2ccccc2C1 8895202 ILPCGAMMLJDTKJ-IBGZPJMESA-N 472.589 5.063 0 40 JKAB CCN(Cc1cccc(F)c1)Cc1nc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c(=O)[nH]1 8935709 LWGKXBMFRHBPJA-UHFFFAOYSA-N 478.593 5.323 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2Cl)ccc1N1CCCC1 9097235 BHYSWUAAJVNLHM-UHFFFAOYSA-N 485.993 5.002 0 40 JKAB Cc1ccc(C2=NN(C(=O)COc3ccc(NC(=O)c4ccco4)cc3)[C@@H](c3ccco3)C2)cc1 9127922 OCLYLVBLRZGLSN-HSZRJFAPSA-N 469.497 5.190 0 40 JKAB CSc1nc(SCCC(C)C)c2sc3nc(-c4ccco4)c4c(c3c2n1)CC(C)(C)OC4 9193241 UQUIEJITIWKWNQ-UHFFFAOYSA-N 485.700 7.211 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2CC)cc1 9237056 WHXDVHFIYCRGDB-DNQXCXABSA-N 485.613 5.304 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(Cl)c(C)cc4O)c3[C@@H]2c2cccc(O)c2)cc1 9243438 JSXAOEPHVIRZFD-SANMLTNESA-N 489.959 5.246 0 40 JKAB O=C(c1ccc(Cc2ccccc2)cc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3 9273140 CPZLRSBZKRXISZ-UHFFFAOYSA-N 493.588 5.900 0 40 JKAB COCCCn1c(-c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)cs/c1=N/c1ccccc1 9291426 OUEVYXVLNURJFE-ASIRQWQOSA-N 499.702 5.152 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1 9307643 FLRDOIHWVQPYEI-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB Cc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)[C@@H](c3ccc(Br)cc3)C2)cc1 9310051 JZNDQAPWDGBSOX-JOCHJYFZSA-N 453.767 6.402 0 40 JKAB O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccc(Cl)cc1Cl 9366418 FXFAOXFTIJOTAQ-UHFFFAOYSA-N 479.414 5.169 0 40 JKAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1 9377918 GBZZYIUQSAZCFY-UHFFFAOYSA-N 464.871 5.610 0 40 JKAB COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1CN1CCCC[C@@H]1c1cccnc1 9435188 OGINYXKCGXTSFR-IXCJQBJRSA-N 452.602 5.534 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCC(Cc5ccccc5)CC4)ncnc32)cc1 9531749 XOKVARBZRNJBDO-UHFFFAOYSA-N 488.635 6.945 0 40 JKAB CC(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)cc1 9553848 PMSGZQCXRBJVMG-MHZLTWQESA-N 492.413 5.622 0 40 JKAB COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccccc5)nc4c32)cc1 9583965 PUTJGKHWPCCAQJ-XMMPIXPASA-N 486.535 5.580 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccc(Cl)cc2)s1)Nc1cccc(C(F)(F)F)c1 9599905 LBRGSSJJVBPKNJ-UHFFFAOYSA-N 472.901 5.193 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2cc(C)ccc2O3)c1 9859743 MAGZHTMUUQSNQY-UHFFFAOYSA-N 485.584 6.635 0 40 JKAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=Nc3nc(-c4ccccc4)cn32)cc1 9942609 VPCSCWLFBYYJEF-XMMPIXPASA-N 458.359 6.435 0 40 JKAB COc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)c1 9969243 QQRYJPQWFTYNDK-UHFFFAOYSA-N 479.587 5.047 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)cc(Br)c1OC 10059407 WKAZQOPZGKIBMH-HXPMCKFVSA-N 479.440 6.108 0 40 JKAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ccc(C(F)(F)F)cn2)cc1 10320815 UHJLTUBETKBNON-UHFFFAOYSA-N 461.465 5.092 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1ccccc1SCc1ccccc1 10369941 LPVHMRNTOBRYPS-UHFFFAOYSA-N 459.352 6.144 0 40 JKAB CS(=O)(=O)c1ccc2nc(N(Cc3ccccc3)C(=O)CCSc3ccccc3)sc2c1 10835031 QUUVRNMLPNTTCS-UHFFFAOYSA-N 482.652 5.415 0 40 JKAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(C)cc2Br)cc1 11115731 YVORBCGXMSSXJB-SFTDATJTSA-N 472.408 5.274 0 40 JKAB CCc1ccc2c(c1)[C@@]1(Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN31)C(=O)N2 11990390 MRGPCFGLPBWICS-RCZVLFRGSA-N 474.358 5.360 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCOc2ccccc2Cl)CN1Cc1ccc(F)cc1 12539697 DWZUTADLUCPWBQ-IBGZPJMESA-N 463.940 5.424 0 40 JKAB CCN(C(=O)CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)c1cccc2ccccc12 12542371 WQPVDOGYFFTJCX-UHFFFAOYSA-N 457.386 6.077 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)c2ccncc12)c1ccccc1I 12642138 VPYKAOGZUOUHQR-UHFFFAOYSA-N 457.315 5.082 0 40 JKAB CCOc1cc2c(cc1CN[C@H](C)c1nc3scc(-c4cccs4)c3c(=O)[nH]1)O[C@H](C)C2 12769837 CZXNSCWUBBGTJO-ZIAGYGMSSA-N 467.616 5.286 0 40 JKAB O=C(CSc1nnc2scc(-c3ccc(F)cc3)n12)Nc1ccc(N2CCCCC2)cc1 12878527 KYZYRGCTCGDGIU-UHFFFAOYSA-N 467.595 5.318 0 40 JKAB COCCCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)nc2cc(Cl)ccc2c1=O 13021990 TYRJAVMRZBCLJC-CQSZACIVSA-N 480.417 5.168 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccccc3SCC(=O)N3CCCC3)sc2C)cc1 13096313 PMZHUQYLGKZHIG-UHFFFAOYSA-N 467.616 5.094 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)s2)c1 13141816 MGPAKYYZFUOANC-UHFFFAOYSA-N 483.018 6.767 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1c[nH]c2ccccc12)c1cccc(F)c1 13496688 GAJZMQKLMKJBRG-NDEPHWFRSA-N 487.550 5.822 0 40 JKAB CCS(=O)(=O)N1CCCc2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 13610512 AXQHSIXFYSGNFO-UHFFFAOYSA-N 470.978 5.487 0 40 JKAB COc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)cc1 13619215 HSKXBVQVDXVZSB-UHFFFAOYSA-N 454.570 5.990 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2ccc(C)c(Cl)c2)cc1 13649664 UTTSNQDZYKVRDP-IBGZPJMESA-N 469.006 5.130 0 40 JKAB CCSc1ccccc1C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 13847319 RIIDVCCGQUYNLE-UHFFFAOYSA-N 464.587 5.041 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccccc1-c1nc2ccccc2s1 14277519 NVXNXKFVLNYMCO-SDNWHVSQSA-N 491.399 8.182 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(-c2cc3ccccc3oc2=O)c1 14278929 PRHWYYPBUCMDAL-UHFFFAOYSA-N 494.469 5.568 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)cc1 15669760 IUNVOTDBYKOYEG-UHFFFAOYSA-N 487.603 5.275 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc3c(=O)cc(-c4ccc(C(C)(C)C)cc4)oc3c2)c1 15729329 CUGKMISZQUCOOF-UHFFFAOYSA-N 457.526 6.027 0 40 JKAB biogenic Cc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1C(F)(F)F 15911210 CMDXANJYRSPBHF-UHFFFAOYSA-N 458.465 5.501 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1Cl 15942485 VRDNIPICCRYDID-UHFFFAOYSA-N 462.955 5.000 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 15946095 ZQZWYMWAHGFOAO-IVZQSRNASA-N 499.474 7.741 0 40 JKAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 16313050 DLHYLAUXGMZQMA-JXMROGBWSA-N 480.948 5.184 0 40 JKAB CCOc1cc(CNCCc2ccc(OC)cc2)ccc1OCc1ccc(Cl)cc1Cl 16689147 GSQDXQFDNXDCGF-UHFFFAOYSA-N 460.401 6.312 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OCC)cc4)nc3c2)cc1 16692019 OELPGSMIYYXQNW-UHFFFAOYSA-N 461.543 5.419 0 40 JKAB O=C(Cn1nc(COc2ccccc2)n(Cc2ccccc2)c1=S)Nc1cccc2ccccc12 16769064 LTRRNLSAMIQFEI-UHFFFAOYSA-N 480.593 5.833 0 40 JKAB COc1cccc(-c2nc(CSc3nc(O)cc(-c4cccc(Cl)c4)n3)c(C)o2)c1OC 16840811 IOXCTXCSGTVUID-UHFFFAOYSA-N 469.950 5.776 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3c(C)cc(C)cc3C)nccn2n1 16842396 IKDRNRKGHROOJR-UHFFFAOYSA-N 474.630 6.231 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c(-c3ccc(C)cc3)csc2c1=O 16846254 CRYTYOYVJQRELN-UHFFFAOYSA-N 471.554 5.462 0 40 JKAB COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(C(C)C)cc3)n2)cc1Br 17197772 OCFNVEZJAVMRCT-IZZDOVSWSA-N 457.393 6.357 0 40 JKAB CCCCCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 18269706 ICRGNQKDFKXDEH-SALAOISXSA-N 451.566 6.042 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl 19818302 PHBDJWAMZLLSLG-RTWAWAEBSA-N 474.388 5.505 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(COc4ccccc4)c(-c4ccccc4)c3n2)cc1 20069300 OHWOPDZKHYERNC-UHFFFAOYSA-N 459.471 6.970 0 40 JKAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc1 20411376 FOZAPFKGLHLAEL-UHFFFAOYSA-N 473.598 6.532 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3o2)cc1 20411386 LSHSGHFOGWZVOR-UHFFFAOYSA-N 459.527 5.474 0 40 JKAB O=S(=O)(Nc1ccccc1)c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 20523402 TWZNFHSKIAQSAQ-UHFFFAOYSA-N 451.495 5.315 0 40 JKAB CC[C@H](C(=O)Nc1ccc(OCc2cc(=O)n3nc(CC(C)C)sc3n2)cc1)c1ccccc1 20859307 RCHHROQTWRFSDZ-QFIPXVFZSA-N 476.602 5.061 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)oc2cc1C 21578668 HDUWZJOFHIZBOZ-UHFFFAOYSA-N 481.404 8.194 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(NC(=O)c4ccco4)ccc3C)o2)cc1Cl 21595701 ABGZZXWHXHSCNO-ZRDIBKRKSA-N 460.917 6.714 0 40 JKAB C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl)c1ccc(F)cc1 21912433 AHTRQDXKHZYAHM-GYCJOSAFSA-N 463.940 5.179 0 40 JKAB CCn1cc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(=O)c2cc(C(F)(F)F)ccc21 22236793 SGVBTTOIPHINQF-UHFFFAOYSA-N 463.670 6.253 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22318801 UBILZJFFZVTOLZ-SANMLTNESA-N 480.630 5.083 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 22430238 ZHGSJDXSRQANFB-PMERELPUSA-N 498.648 5.713 0 40 JKAB COc1ccc(-n2c(C)nc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3c2=O)cc1 22498474 JSPJERGURSFYQI-UHFFFAOYSA-N 482.565 5.387 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cccc(OC(C)C)c2)cc1 22743653 OANZVZSSZHLWBY-UHFFFAOYSA-N 486.395 6.804 0 40 JKAB COc1ccc(Br)cc1/C=C1\C[C@H](C(C)(C)C)Cc2c1nc1ccccc1c2C(=O)O 25390792 DAFQHUKEPIJYJE-YTBHAWNYSA-N 480.402 6.853 0 40 JKAB COc1c(Cl)cc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1Cl 27745661 XFGGEPFAYAPCLB-CQSZACIVSA-N 497.227 5.138 0 40 JKAB Cc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)COc1ccc(Cl)cc1Cl 32610628 JIHYPBUUKUZNRZ-UHFFFAOYSA-N 456.276 5.139 0 40 JKAB CCCOc1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccco3)s2)cc1 32624633 WDEKBCOGPYVXKT-UHFFFAOYSA-N 461.543 6.005 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(Cl)c(C)c3)CC2=O)cc1 33025765 TYASXWGHTDYESS-UNMCSNQZSA-N 490.003 5.267 0 40 JKAB Cc1cccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccc(Cl)cc2)c1 33612764 YUZJARGIFZTFOH-UHFFFAOYSA-N 470.823 6.951 0 40 JKAB Cc1ccc(COc2c(Br)cc(C(=S)N3CCCC3)cc2Br)cc1 35145057 XAZNHVNVUOFQSK-UHFFFAOYSA-N 469.242 5.870 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2c(Cl)cccc2Cl)cc1 35225968 XVOJQSJFVGQDKR-NRFANRHFSA-N 475.397 6.340 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc(Cl)c(Cl)c1 35271041 TYOYHNIAQZSDJG-UHFFFAOYSA-N 478.788 6.026 0 40 JKAB COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@]32C)cc1 36037780 CLMOVBXGSYWPNR-RQTOMXEWSA-N 483.351 5.443 0 40 JKAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCc3c(C)c(C)c(C)c(C)c3C)co1)CC2 36369883 BZEDBBKFEHGZFB-UHFFFAOYSA-N 477.601 5.336 0 40 JKAB biogenic Cc1ccn(-c2ccc(NC(=O)c3ccc(COc4ccccc4Br)cc3)cc2)n1 36612144 YMLAPMGZZLHIQA-UHFFFAOYSA-N 462.347 5.775 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 44946047 MNNRTIZQMNFIPG-UHFFFAOYSA-N 460.555 5.518 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)N1CCN([C@@H](c2ccccc2)c2ccccc2Cl)CC1 45365131 JWHAZXDKSGAIEK-YTTGMZPUSA-N 495.066 6.796 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1F 59418197 WPYLAKNELKAXIR-LPYMAVHISA-N 469.921 6.308 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1ccccc1C(F)(F)F 67216560 ZUGDFPVFWKYORE-UHFFFAOYSA-N 495.935 5.850 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4ccccc4Cl)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1 71924242 BOIGTOZCLUVKMZ-FQEVSTJZSA-N 472.328 5.093 0 40 JKAB C[C@@]12Oc3ccc(Cl)cc3[C@@H](NC(=O)N1Cc1ccccc1)[C@H]2C(=O)Nc1ccc(Cl)cc1 72333221 QZCPCWWQZNYQLY-FBLLAGFSSA-N 482.367 5.623 0 40 JKAB COc1ccc(-c2cc(N3CCC(C(=O)Nc4cccc(-c5csc(C)n5)c4)CC3)ncn2)cc1 77191866 JMOGLPUMBNSUIB-UHFFFAOYSA-N 485.613 5.439 0 40 JKAB CC(=O)N1N=C(c2cccc(Br)c2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 89930412 QNFRCLMPJIHEDO-VWLOTQADSA-N 485.385 5.999 0 40 JKAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)ccc1OC(C)C 96113996 GHDBJBMCMDSJAL-OZXSUGGESA-N 471.509 5.120 0 40 JKAB biogenic O=c1c2ccccc2c(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cn1-c1ccc(F)cc1 96324384 UNGCVOSCXIDBLW-UHFFFAOYSA-N 451.379 5.866 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc(C)c1-c1ccc(C(C)(C)C)cc1 102331884 HCPJAXQSNCEVHB-USNOLKROSA-N 481.614 5.659 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4nc5ccccc5n4[C@H](c4cccnc4)C3=C(O)C2)cc1OC 102661081 AGAQDRPFHRZRMY-WXTAPIANSA-N 452.514 5.514 0 40 JKAB COc1ccccc1[C@H]1[C@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@@H]2ON1c1ccccc1 102732210 XGKXKPRQITVARF-RZUBCFFCSA-N 469.324 5.053 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)c(Cl)c1)CC2 103081569 NWXGNCDDVUCVOR-VBKFSLOCSA-N 468.380 6.800 0 40 JKAB COc1ccc2c(COC(=O)c3c4c(nc5ccccc35)/C(=C\c3ccco3)CC4)cc(=O)oc2c1 104305738 ZRKIBIHDDULEEM-LGMDPLHJSA-N 479.488 5.787 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1OC(C)C 106715512 HEIRTAKSENHUBW-GRSHGNNSSA-N 452.359 6.026 0 40 JKAB CCc1nc2c(C)cc(-c3cn4c(n3)CCCC4)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 150340377 SOYCBUUKISWFER-UHFFFAOYSA-N 490.607 6.520 0 40 JKAB in-man CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 222700585 OQLHHZBNKGIDQT-VWLOTQADSA-N 485.455 6.411 0 40 JKAB Cc1ccc(N(CC(=O)NCc2ccc3ccccc3c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 222766612 QHMXNGFLRBKOJJ-UHFFFAOYSA-N 493.028 5.622 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 222805194 NSMWRSPXHXYFRN-QFIPXVFZSA-N 481.033 5.053 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1cccnc1 223453751 KDRZEDJQZJLTFE-DHIUTWEWSA-N 480.424 5.747 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccc(C)c(Cl)c2)cc1 223606386 DHANCSIWNQZRLJ-UHFFFAOYSA-N 465.059 5.483 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 223809418 GLQRQQRSNICITP-OAQYLSRUSA-N 451.007 5.295 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1ccco1 223888806 HSFRVHXBNCEXPO-UIOOFZCWSA-N 471.630 5.384 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 223910876 ISCFIBBKIYUSNM-IBGZPJMESA-N 483.439 6.069 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 223929939 PGWVVLKWLSZLEY-QHCPKHFHSA-N 479.448 5.876 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)ccc1Cl 224112387 FRKIVZNZURRKQO-MRXNPFEDSA-N 495.845 5.122 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224386109 DOXGLKMXWVAOLS-CQSZACIVSA-N 473.803 5.518 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1c1ccc(Cl)cc1 224457247 IEYBRCXHJNKXAV-PKTZIBPZSA-N 488.041 6.313 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccccc1Cl 224481676 IJVHHGNZCORFOM-UHFFFAOYSA-N 450.966 5.280 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccc(OC)cc1 224600245 RFLJXERLYUGIPU-UHFFFAOYSA-N 469.537 6.718 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 224730465 CXSBRYTZKGFKQI-QHCPKHFHSA-N 461.071 5.543 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2C)cc1 224791767 XQDKWFQAJJXRRE-ATWSJQDYSA-N 464.565 5.882 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2Cl)cc1C 224869710 LAIOOFWIYDQFRM-UHFFFAOYSA-N 498.910 5.909 0 40 JKAB COc1cc(NC(=O)CCc2ncc(-c3ccc(Br)cc3)o2)c(OC)cc1Cl 224881714 CXWAANIUOIIJNY-UHFFFAOYSA-N 465.731 5.346 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1 224907129 YGIOEYYEWVWAHI-UHFFFAOYSA-N 484.021 5.159 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)[nH]1 225002247 YIVLKDYRMRBFEU-ZEQRLZLVSA-N 466.054 5.785 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Br)s2)N1CCCNc1ccccc1 225034393 ZJNJBQCZIYLVHZ-UXHICEINSA-N 473.465 5.380 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)o1 225062187 DKWVJWOAISSLBI-CLJLJLNGSA-N 484.581 5.178 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 225068630 XAXMECPVROJNCN-VWLOTQADSA-N 487.109 6.138 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225275829 IYTZKORUPWTFPP-MOPGFXCFSA-N 477.476 6.381 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 225280722 IQQJAGVJADGXHY-ZWKOTPCHSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 225337980 UECRLRWWNMSALO-HZPDHXFCSA-N 485.452 5.698 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 225514786 WZTVTIGVBCQKMS-AREMUKBSSA-N 481.011 5.578 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 225546234 PLBVSNPUXQKEIQ-UHFFFAOYSA-N 498.583 5.813 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 225582343 UEWFQNJAKWKQBQ-RDPSFJRHSA-N 475.098 6.243 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225603354 SWDWNIJGMJAGKV-FDDCHVKYSA-N 479.448 5.875 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)c1 225645779 BYWFUYHYCLUJKG-FTJBHMTQSA-N 475.662 5.391 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 225696697 ALZVAZCDFYQSHX-KKSFZXQISA-N 467.462 5.808 0 40 JKAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c1C 225703105 WRHUWMHMLWDJRL-VSGBNLITSA-N 497.668 5.674 0 40 JKAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc2ccccc12 225714617 XPSFHTFYNDOQHL-UIOOFZCWSA-N 469.614 5.058 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 225728559 GOIHLYNUEWGADG-AREMUKBSSA-N 479.020 5.131 0 40 JKAB CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1C(=O)OC 225752024 BLCOGXDFNBGLHT-UHFFFAOYSA-N 450.362 6.019 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=S)NC2(CCc3ccccc3Cl)CCCC2)c1 225862124 VEKYYDHENHLBBW-UHFFFAOYSA-N 451.419 6.012 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225967881 DNCZCPYYCQQKHW-PMACEKPBSA-N 484.689 5.008 0 40 JKAB O=C(c1cncc(Cc2cccc(F)c2)c1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257267753 MIPQDFDWMGWNFN-QFIPXVFZSA-N 473.523 5.549 0 40 JKAB O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257294384 QTVYDOBEESRJIJ-QGZVFWFLSA-N 465.912 5.733 0 40 JKAB C[C@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CCC(=O)O)CCc3cccc(Cl)c3)ccc2O1 257296029 RAWZMENULVAPJE-NDEPHWFRSA-N 495.978 5.575 0 40 JKAB O=C(CC1(COc2ccc(F)cc2)CCN(C(=O)c2ccc(Cl)cc2)CC1)N1CCCCC1 257297722 RIPBBPVPDBYTOI-UHFFFAOYSA-N 472.988 5.183 0 40 JKAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2Cc2ccccc2OCc2cccnc2)cc1 257300143 RTCDIOBFGAOLHB-RWPDHJIBSA-N 471.601 5.044 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 260939204 QTKBKQUSZMQISJ-YKSBVNFPSA-N 474.667 5.166 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1Cl 408546183 CPVORMMNGLBWCH-UHFFFAOYSA-N 479.385 5.672 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1NC(=O)c1ccccc1F 408559996 NYYIHJSISGPBQP-UHFFFAOYSA-N 482.455 5.296 0 40 JKAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 408572533 JJTJTVLMQNZWSU-UHFFFAOYSA-N 463.371 5.693 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2c(C)cccc2C(C)C)c(C)c1 408587150 REUTUOOFBPEXCZ-UHFFFAOYSA-N 492.685 5.916 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408622951 OGMPXWDMCQIBRJ-UHFFFAOYSA-N 490.547 6.499 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1C 408648395 XXNYPRDEEYYILZ-UHFFFAOYSA-N 494.975 5.958 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 408680499 ZMCSHPOKFGHFRP-UHFFFAOYSA-N 452.432 5.845 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)(C)C)cc2)cc1 408681001 VOSKGOFTIAMIKR-UHFFFAOYSA-N 452.576 5.111 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)cc2s1)c1ccc(Cl)cc1 408748494 AZFDXHMSZPLWQL-BMHXQBNDSA-N 499.013 5.386 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)O)cc3s2)c1 408749536 HJSPOAVQVZAKTO-ZWKOTPCHSA-N 497.642 5.473 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)Cc2c(Cl)cccc2Cl)cc1 409006100 LWYFGVUFUWOQBR-GOSISDBHSA-N 491.440 5.370 0 40 JKAB CC(C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O 409017263 LUHCRXAJNLKZOC-VCHYOVAHSA-N 476.348 5.171 0 40 JKAB O=C1N/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccccc1F 409106770 UFUCPCSNYUWCCX-CIAFOILYSA-N 499.311 5.399 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409112864 DMJLYXHWSLRYJS-UHFFFAOYSA-N 464.820 7.853 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2CNc2cc(Cl)ccc2C)cc1 409118308 OVZWYAOZSSUQSO-UHFFFAOYSA-N 480.811 6.099 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C2=O)c1 409162275 ZHJSYDVFGFTKMT-UNOMPAQXSA-N 484.986 6.068 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccc(Br)cc23)C1=O)Nc1cccc(Cl)c1 409162364 DEJPSDNMOAGMPH-FMQZQXMHSA-N 490.766 5.259 0 40 JKAB O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1cccc(Br)c1 409169949 RWRXUQSRRMDVGW-AUWJEWJLSA-N 459.148 5.698 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1cccc2ccccc12 409180967 ZWQWRRRXRDJQTC-UHFFFAOYSA-N 496.832 7.846 0 40 JKAB Cc1ccc(C)c(C(=O)CCC(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)c1 409207509 VPPMPDBTZNCJSP-UHFFFAOYSA-N 457.393 6.099 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O)Nc1ccccc1Cl 409245506 UUTTVLRSKGKDLM-LPYMAVHISA-N 496.947 5.733 0 40 JKAB Cc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OCCCC(=O)N(C)C2)CC1 643564750 DAASWCRGFTWRPF-UHFFFAOYSA-N 462.634 5.261 0 40 JKAB Cc1cnc(Nc2cccc([C@@H](CO)C3CCN(C(=O)c4cccc(Cl)c4F)CC3)n2)s1 2037834995 QCCWJEWOYVPGRW-KRWDZBQOSA-N 474.989 5.011 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)n1Cc1ccccc1 650750 LZQMCMUOTIPFPR-LJQANCHMSA-N 486.597 5.324 0 40 JKAB O=C(NCc1ccccc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 689258 RVVSHBVCDCBACG-UHFFFAOYSA-N 475.268 5.108 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=O)c4cccc(I)c4)c3)oc2c1 813245 FTMLEGWYHXEUPC-UHFFFAOYSA-N 454.267 5.660 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2c1 879795 XYUIBMJYLCQBRF-UHFFFAOYSA-N 461.562 5.383 0 40 JKAB O=C(c1ccccc1O)N(Cc1ccco1)C1(C(=O)Nc2ccc(Br)cc2)CCCCC1 1088393 JOUGTWLXFJFNQA-UHFFFAOYSA-N 497.389 5.732 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(COc2ccccc2C)n1-c1cccc(Cl)c1 1221493 OOPMRPYRPOWTLD-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccc(F)cc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 1371320 RUQSYEIBYZNXSM-UHFFFAOYSA-N 459.521 5.527 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)c1 1377261 WIYRNJPCOARHIK-CYBMUJFWSA-N 451.617 5.627 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)cc1 1380169 PRLOSAJJDYEYPG-SANMLTNESA-N 474.557 5.013 0 40 JKAB Cc1cccc(C)c1NC(=O)C(=O)[C@@H](c1ccccc1Cl)S(=O)(=O)Cc1ccccc1Cl 1636168 MFERXJLGXFFSND-HSZRJFAPSA-N 490.408 5.474 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2086011 VPUORGUTPPZMPU-UHFFFAOYSA-N 451.309 6.248 0 40 JKAB CCOc1ccc2nc(SCC(=O)Nc3ccc(-c4nc5cc(C)ccc5s4)cc3)sc2c1 2088494 UYYFFOJEPWQFAW-UHFFFAOYSA-N 491.663 7.011 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCCC3 2143180 FGXUPEITTDFMLB-HOTGVXAUSA-N 485.650 5.347 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 2194298 FJXXFSWCBIQXTR-UHFFFAOYSA-N 479.776 6.134 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1 2219328 UAJOYDGKOQXRDV-IBGZPJMESA-N 476.602 5.743 0 40 JKAB Cc1ccc(-n2c(SCc3cccc(C)c3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 2223366 RWCFTRKQWRJCDG-UHFFFAOYSA-N 492.688 7.567 0 40 JKAB Cc1ccc([C@H](Nc2ccccc2)[P@@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1 2397097 QTMGXRAMRGJSDR-YDYNHKSESA-N 462.574 7.125 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@@H](c2ccc(F)cc2)C[C@@H](c2ccc(Cl)cc2)N3)cc1 2402027 UAXIHAYAKSJLCI-XZOQPEGZSA-N 491.954 5.407 0 40 JKAB Cc1ccc(Cn2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 2415542 PIBLTKKDJPUJJZ-HXUWFJFHSA-N 463.585 5.275 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)c1 2432578 KTRRAUQIOQIBJZ-IBGZPJMESA-N 452.919 5.360 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)cc1OC 2436311 IGCISSLQRPILSD-VWLOTQADSA-N 473.500 5.046 0 40 JKAB Cc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)c(Br)c1 2449231 JYBRZSUVBHWOCN-UHFFFAOYSA-N 488.798 5.271 0 40 JKAB O=c1oc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1Cl 2576875 HNPWSBFFNZRHIC-UHFFFAOYSA-N 480.572 7.850 0 40 JKAB biogenic COc1ccc(COc2ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)coc3c2)cc1F 2624434 MAIZTVYCOMSOML-UHFFFAOYSA-N 468.480 6.979 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(Cl)cc2)cc1 2720920 JWMDXDSCCIJXPW-UHFFFAOYSA-N 474.973 5.560 0 40 JKAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 2742196 VIHFXSASGJJVIW-HNNXBMFYSA-N 463.043 5.758 0 40 JKAB CCOc1ccccc1-n1c(S)nnc1-c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)F 2792478 IMEWOTMLCHVOBJ-WMZOPIPTSA-N 468.533 5.181 0 40 JKAB CC(C)(C)c1cc(C(=O)OCC(=O)Nc2ccc(I)cc2)cc(C(C)(C)C)c1 3216361 TUCCAUBYLUUVEB-UHFFFAOYSA-N 493.385 5.682 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1 3268913 KJMAELYJBGSEGD-SSEXGKCCSA-N 491.974 7.645 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccccc1C(F)(F)F 3283813 SVQXMLSDKMLGBP-UHFFFAOYSA-N 466.488 5.955 0 40 JKAB CC[C@H](C)n1c(SCC(=O)N2CCCc3ccccc32)nc2sc3c(c2c1=O)CCCC3 3288203 YHBVBIHKMLFGBR-INIZCTEOSA-N 467.660 5.379 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2ccc(C)cc2Cl)nnc1-c1cccnc1 3294861 XLJJBIDMEHHBBZ-UHFFFAOYSA-N 492.048 6.147 0 40 JKAB CCOc1ccccc1Nc1nnc(SCCCC(=O)c2ccc(Br)cc2)s1 3352634 BDYZIQZSOVZFRC-UHFFFAOYSA-N 478.437 6.198 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)(C)C)nnc2-c2ccccc2)cc1 3364166 PKZLQCUSJPPLDM-UHFFFAOYSA-N 472.614 5.971 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 3656487 XCFVQTFANCVWPR-AREMUKBSSA-N 487.527 5.517 0 40 JKAB C[C@@H](NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)c1ccccc1 3664906 LNIZOOAUHNCPPR-OAHLLOKOSA-N 482.030 6.172 0 40 JKAB CCOc1ccc(NC(=S)N(CCN(CC)CC)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 6078292 DUDFKRFSEAWRTM-UHFFFAOYSA-N 480.678 5.084 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc2ccccc12 6297410 ISUZZTXUJKIVSS-UHFFFAOYSA-N 469.591 6.252 0 40 JKAB CCCOc1ccc(C(=O)[C@@H](CC[C@@H](CN(C)C)C(=O)c2ccc(OCCC)cc2)CN(C)C)cc1 6500689 LWQLTAXHAYVLRG-UIOOFZCWSA-N 496.692 5.466 0 40 JKAB C[C@@H](O)c1cccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)c1 8444408 CTQREKOBNCIRTE-WDBKCZKBSA-N 470.904 5.564 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cccs3)c2C(=O)NCc2ccccc2)cc1OC 8734834 BBMAWVKYCVGRGD-UHFFFAOYSA-N 478.595 5.676 0 40 JKAB COc1ccc(-c2csc(N3N=C(c4ccc(C)cc4)C[C@]3(O)C(F)(F)C(F)F)n2)cc1 8750699 GJFCXECMRNLCOI-NRFANRHFSA-N 465.472 5.331 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2cc(C)c(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 8870335 JBIPULNKVWUOND-UHFFFAOYSA-N 477.582 6.311 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc(C)c(Cl)c4)nn3)s2)cc1 8875829 QYAQVVSBOKBPMB-UHFFFAOYSA-N 497.045 6.277 0 40 JKAB COc1ccc(/C=C2\N=C(c3ccccc3)N(c3nc4cc(Cl)c(Cl)cc4s3)C2=O)cc1 8894595 OQXKIOPMPLZINN-JAIQZWGSSA-N 480.376 6.446 0 40 JKAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 8965996 IRGKQPUGUJFNBI-NDEPHWFRSA-N 481.577 5.397 0 40 JKAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 9119798 ANCYBDAQAILHIS-HSZRJFAPSA-N 486.421 5.545 0 40 JKAB Cc1c([C@@H]2c3ccccc3C(=O)N2CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2n1C 9288186 YQKPZWBWXCSSBK-VWLOTQADSA-N 477.486 5.689 0 40 JKAB CCOc1cc(/C=C2/C(=O)Nc3ccccc32)c(Br)cc1OCc1ccc(C)cc1 9296346 MAQFOWGVHOLNBK-UDWIEESQSA-N 464.359 6.228 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OC(=O)N5CCOCC5)cc34)oc12 9323534 CYOORASNQSQHNX-UHFFFAOYSA-N 497.503 5.713 0 40 JKAB biogenic CCCCC1CCC(CCC(=O)OCC(=O)c2ccc(C3CCC(CCC)CC3)cc2)CC1 9358812 XBQAHIZJOWNGFP-UHFFFAOYSA-N 454.695 8.263 0 40 JKAB COc1ccc([C@@H](O)[P@@](=O)(O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)c(OC)c1 9445799 WZVAZARWXKIWGK-NXQKYHEYSA-N 489.593 5.842 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1CNCc1ccccc1CN1CCOCC1 9466048 SFQYBIMFPHOVIF-UHFFFAOYSA-N 493.866 5.322 0 40 JKAB COc1cc(C(=O)Nc2nnc(CCCOc3ccc(Cl)cc3Cl)s2)cc(OC)c1OC 9498710 SECYZMWPCMWPPN-UHFFFAOYSA-N 498.388 5.135 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)=O)n2CCc2ccccc2)cc1 9545836 AISIOYLKAISDJR-UHFFFAOYSA-N 486.597 5.130 0 40 JKAB Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc2c(Br)cccc12 9600567 WPOYUHDVVJENEI-UHFFFAOYSA-N 473.395 7.440 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1Cl 9601343 CJEGYMNAIDOUHQ-UHFFFAOYSA-N 472.195 5.282 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1)NCc1ccc(Cl)cc1 9752630 AIRYJSOQXZURPD-UHFFFAOYSA-N 467.978 5.320 0 40 JKAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 9963264 VPACDQNMGUKXIS-HXUWFJFHSA-N 485.487 5.399 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4cccc5c(Cl)cccc45)c3)nn12 10010286 XXTMSYQXIOAVKV-UHFFFAOYSA-N 463.950 5.483 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1 10315126 KEPABPNIPAQACE-UHFFFAOYSA-N 466.559 5.005 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10327158 HUJQTILZJZKQRG-UHFFFAOYSA-N 471.022 5.683 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 10362979 CEPFWIJJSXWHOK-UHFFFAOYSA-N 469.777 5.629 0 40 JKAB CSc1cccc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)c1 11120551 GQPHJKFIDBUWOJ-UHFFFAOYSA-N 452.601 5.346 0 40 JKAB CCOC(=O)c1ccc(Oc2coc3cc(OCc4ccc(F)cc4Cl)ccc3c2=O)cc1 11865067 WKFVPMMGADSIGZ-UHFFFAOYSA-N 468.864 6.134 0 40 JKAB biogenic Cc1nn(-c2ccccc2)c(C)c1[P@@](=Nc1cc(Cl)ccc1Cl)(N1CCCC1)C(C)(C)C 12493533 GXZCLZAMJGVWPA-JGCGQSQUSA-N 489.431 7.763 0 40 JKAB CC(C)(C)c1cc(CCC(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cc(C(C)(C)C)c1O 12751392 KMNYXWXKXQJWQL-UHFFFAOYSA-N 464.650 5.472 0 40 JKAB Cc1ccc2cc(CSc3nnc(-c4sc5ccccc5c4Cl)o3)c(Cl)nc2c1 13062488 DGKKSRFDVFENJL-UHFFFAOYSA-N 458.395 7.407 0 40 JKAB COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2ccncc2)c1 13283411 HCBMKTCZEPAEKR-UHFFFAOYSA-N 460.603 5.330 0 40 JKAB CC(=O)O[C@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@H]3[C@@H]2C(=O)C(=O)O)C(=O)C1 13409044 FTPHYMQNLZPNKG-LGYJIMDOSA-N 490.681 5.852 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O 13495872 SAGGMFBNAFXQRQ-AREMUKBSSA-N 484.648 5.443 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(CCc1cccc(C)c1)Cc1cc2cc(C)ccc2[nH]c1=O 13495935 UYGBZQXFJNIVID-SANMLTNESA-N 486.664 5.473 0 40 JKAB CCCc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1ccc(-c2ccc(OC)cc2)cc1 13496499 SEYOCYVZZYCVQL-UHFFFAOYSA-N 483.612 6.058 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCc4cc(=O)[nH]c5ccccc45)n12)CC[C@@H](C)C3 13499784 IHNPUBDBOGBZTH-CYBMUJFWSA-N 461.616 5.160 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500834 FZWHGIRDMHOOMV-AREMUKBSSA-N 488.611 5.621 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCCC2)cc1 13501504 DGHNRNNKZPOYGO-MUUNZHRXSA-N 490.648 5.070 0 40 JKAB COc1ccc2c(c1)c(-c1csc(NC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)n1)c(C)n2C 13550520 JGYHMEVFOSFVET-KRWDZBQOSA-N 461.631 6.560 0 40 JKAB biogenic COc1ccc(-c2nnc(S[C@H]3Cc4ccccc4C3=O)nc2-c2ccc(OC)cc2)cc1 13566625 IAIWNENNRORZTA-QFIPXVFZSA-N 455.539 5.123 0 40 JKAB COc1cc(-c2nc(-c3cccc(Cl)c3Cl)c(-c3ccccc3)[nH]2)cc(OC)c1OC 13582122 GPOYOJMKNFEMOR-UHFFFAOYSA-N 455.341 6.743 0 40 JKAB C[C@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]1ON(c1ccccc1)[C@@H]2c1ccccc1 13617552 POFJLUIMNQZBLM-PQNGQFLHSA-N 453.325 5.435 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 13675398 QKRULQIULVLONZ-MUUNZHRXSA-N 458.627 5.174 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13679599 PHPJOVSSATYODZ-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)Nc1ccc(F)cc1Cl 14109795 CPVGMFDWZKLLQJ-AWEZNQCLSA-N 472.998 5.967 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)sc2c1CCCC2 14154373 BUGUZOPETDIWSC-UHFFFAOYSA-N 498.626 5.165 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)cc3O)nc2c1 14270176 VCQHSOXCMLYNNN-UHFFFAOYSA-N 459.571 6.067 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(Cl)cc1Cl 14274965 FSMGTWQJPLWLFY-ZZXKWVIFSA-N 486.207 7.087 0 40 JKAB Cc1ccc(Oc2ccccc2NC(=O)COC(=O)CCc2ncc(-c3ccc(C)cc3)o2)cc1 14803040 SALAGOLJNUWCBN-UHFFFAOYSA-N 470.525 5.865 0 40 JKAB COc1ccc(C[C@@H](NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)c2ccc(OC)cc2)cc1 15612836 NCQKJKICYQOJDA-VSGBNLITSA-N 470.569 5.068 0 40 JKAB COc1ccc(OCc2nc3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)N4CCCC4)[C@H](O)[C@H]2[C@@H]3C)cc1 15709049 OHJYZBPATDIPTM-OLPDNLJQSA-N 498.689 5.042 0 40 JKAB biogenic,in-vitro Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)c1 15911224 RFPNHRUUJFWJOD-UHFFFAOYSA-N 458.465 5.501 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1C(=O)O)c1ccc(-c2cccc(Cl)c2)o1 16399067 RJVFUGQUINAOCA-UHFFFAOYSA-N 479.739 5.188 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(OCc3ccccc3)c2)N1C[C@H]1CCCO1 16751208 QZZXMEGLUSVMJB-GJZUVCINSA-N 467.521 5.096 0 40 JKAB CCc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3ccc(C)cc3)c2=S)cc1 16769077 RMHBGCBBHPJZMG-UHFFFAOYSA-N 458.587 5.492 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2c(-c3ccc(C)cc3)csc2c1=O 16846794 JJTVWQHHJQASAK-UHFFFAOYSA-N 484.046 6.146 0 40 JKAB O=C(/C=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCc1ccccc1 17004292 YIRBVYWXBGXDBH-ZPHPHTNESA-N 450.534 6.601 0 40 JKAB COc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)ccc1OC(=O)c1ccccc1 17085935 NUHARSAOPVLPPR-HOYKHHGWSA-N 490.625 5.981 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2OCc2ccccc2)n2ncnc2N1 17086305 SOZKYUIDJHFAPR-AREMUKBSSA-N 465.557 5.402 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1csc(-c2ccc(Cl)cc2)n1 18095086 AOWNWGIKTSGGCJ-UHFFFAOYSA-N 467.900 5.583 0 40 JKAB CCn1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1ccc(Br)cc1 19927761 FBELJQWVMFYBRP-UHFFFAOYSA-N 476.787 5.723 0 40 JKAB CN(c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccccc1 19937837 IGZSLWAWZMMYRU-UHFFFAOYSA-N 498.910 5.201 0 40 JKAB Cc1cccc(CN(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)c1 20011854 DHLDCMCZQFFPDB-VWLOTQADSA-N 483.033 5.033 0 40 JKAB COc1ccc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1-c1ccc(CO)o1 20140013 YEYGLEPYKCVQFW-UHFFFAOYSA-N 458.297 6.267 0 40 JKAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1 20150931 JKIKIKNNQRFDFW-SOFGYWHQSA-N 466.704 6.266 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)c4cccc(I)c4)ccc3o2)cc1 20411181 PMPZIGWZWICTPA-UHFFFAOYSA-N 482.321 6.475 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 20457065 IVQLCDGZNKCNMO-HSZRJFAPSA-N 489.062 6.267 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 20485565 USNLUVWUGDENOM-UHFFFAOYSA-N 498.714 5.671 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(Cl)cc2Cl)n2c1nc1ccccc12 20802000 WXDXHHHJTHBFCC-SFTDATJTSA-N 474.388 5.649 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2Cl)CC1 21124348 QNBMXZXQGFDYBL-UHFFFAOYSA-N 492.447 5.484 0 40 JKAB C[C@H]1[C@H](C)CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 21146803 WCGUUGGRBIKTOS-VNUYBUQPSA-N 456.711 7.090 0 40 JKAB biogenic COc1cccc(-c2nc3cc(NC(=O)c4cc(Br)ccc4OC)ccc3o2)c1 21579155 WBEILGBAUAROLW-UHFFFAOYSA-N 453.292 5.527 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc(C)c1I 21596078 FYZLDFVONQXGHK-UHFFFAOYSA-N 494.785 5.841 0 40 JKAB CCOC(=O)/C=C(/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OP(=O)(OCC)OCC 22057222 NUGFSECZJBXADK-PRAVLZDPSA-N 470.587 7.831 0 40 JKAB in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)c2cccc(C)c2)cc1 22275234 BHMSIMXAVXAVLN-UHFFFAOYSA-N 498.648 5.728 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 22516602 HJJBOJJBRRZMCN-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3cc(C(C)(C)C)no3)[C@H]2c2ccccc2OC)cc1 23968262 JLOPIAFJCFIWCS-NBGIEHNGSA-N 477.561 5.112 0 40 JKAB O=C(COC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccc(Br)cc1 24522612 AKQNJLSKVSPAPC-UHFFFAOYSA-N 463.287 5.206 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)Cc1ccc(OC(F)F)cc1 24748955 SGRVRTZZKRGCFR-UHFFFAOYSA-N 480.920 5.232 0 40 JKAB COc1ccc(-n2c(SCCN3C(=O)CCC3=O)nnc2-c2ccc(C(C)(C)C)cc2)cc1Cl 24829748 QBQMNQXKAINRLM-UHFFFAOYSA-N 499.036 5.135 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCCCC1 26116802 FKWNBKZFOZUVSA-UHFFFAOYSA-N 492.972 5.508 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2c(C)cccc2C)CCCC3)cc1 27028063 MQHTYEFYPKFCAG-UHFFFAOYSA-N 489.619 7.289 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2F)C(C(=O)Nc2ccccc2C)=C(C)N1 31817872 ACGRLAUHBXFCLD-UHFFFAOYSA-N 469.560 5.955 0 40 JKAB Cc1ccc(NC(=O)COc2ccccc2-c2nc3ccccc3s2)c(Br)c1 32958142 KDYDAAKAVJGVNF-UHFFFAOYSA-N 453.361 6.052 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1C 33000761 VERGTEXPAQHZBV-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB Clc1cccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)c1 33658084 IHZSFMYIEDGPHP-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cccc2ccccc12 33797907 JXHFRGKYGRGOJZ-UHFFFAOYSA-N 484.964 6.393 0 40 JKAB C[C@H]1CN(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)C[C@@H](C)C3)C[C@@H](C)O1 35087317 IUNYWLBEPKSFKE-XOQLDTMVSA-N 484.596 5.150 0 40 JKAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2)[C@H]2CSCN21 35375590 RGTNNAVPXXMIQX-PTGPVQHPSA-N 497.041 5.229 0 40 JKAB O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 35646863 FFMBUORBDIBHPT-ZDLGFXPLSA-N 460.298 6.053 0 40 JKAB CC(C)(C)C(=O)[C@H]1[C@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 49908086 HJEHXQVXTICLLY-YTIUPKMQSA-N 482.605 5.462 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)c3)nn12 57316991 SGWKJJXIQYKEST-UHFFFAOYSA-N 463.607 5.509 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCCN3C(=O)c2cccc(F)c2)cs1)C1CCCCC1 57761829 TZIKHVGBTRWKQQ-UHFFFAOYSA-N 463.578 6.061 0 40 JKAB C[C@@H](CC(=O)NCc1cn(-c2ccccc2)nc1-c1ccncc1)c1ccc(C(F)(F)F)cc1 60237952 ZLDCGZXXQMAURS-SFHVURJKSA-N 464.491 5.763 0 40 JKAB CCc1cccc(CC)c1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2O1 64986180 OHUQKCLUJVOKOE-DEOSSOPVSA-N 499.032 5.368 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 67216539 HRJCQAHVILPIJB-UHFFFAOYSA-N 492.409 5.493 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCc3ccc(F)cc3Cl)nc3ccsc3c2=O)c(C)c1 67217382 FTUWSDFXTZWGBR-UHFFFAOYSA-N 488.009 5.265 0 40 JKAB Nc1c(Br)cc2oc(-c3cc(Cl)c(Cl)c(Cl)c3)nc2c1Br 70462184 ZVRPAGZJEFDUAY-UHFFFAOYSA-N 471.363 6.562 0 40 JKAB O=C(COc1ccc(OCc2ccccc2)cc1)Nc1ccc(Cl)cc1[C@H](O)c1ccccc1 72230087 FYAQCWMQIOONIA-MUUNZHRXSA-N 473.956 6.018 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2OC)cc1Cl 72332649 HFJKFXYFHHDHTK-KDYSTLNUSA-N 494.975 6.007 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccc(Cl)cc3)C2)c(OC)c1 95945336 YTIFFMSUYWVNPS-SFHVURJKSA-N 489.753 5.704 0 40 JKAB CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 96791722 RHKJBKFWHYYCKC-VJGNERBWSA-N 486.568 5.315 0 40 JKAB Cc1cccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(C)cc2C)c1 100030821 FPLFGQVORGUZLR-DPZBCOQUSA-N 457.599 5.411 0 40 JKAB Cc1ccc(C(=O)[C@@]2(C)[C@H]3c4ccccc4OC(=O)[C@@]32C(=O)Oc2ccc(Br)cc2)cc1 100196153 GKTYJXHLNRCVOJ-QGDZQMKYSA-N 491.337 5.255 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1 100394592 JMMLNUUELLOJTF-VLCRHTCISA-N 492.497 6.031 0 40 JKAB COc1cc(-c2ccc(NC(=O)[C@@H]3C[C@@H]4CC[C@@H]3C4)c(OC)c2)ccc1NC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2 102119203 YKLKDAUJNMCJJR-DJAIRROUSA-N 488.628 6.120 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2ccc3c(c2)[C@@H](C)C(=O)N3)c1 102490081 NWSOGXFRFAJOKV-GOSISDBHSA-N 468.582 5.197 0 40 JKAB COc1ccc(NC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 102993966 NSICIQCKDUFAIT-RBSFLKMASA-N 483.417 5.568 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103683670 MVESEIINECNYSB-LQNCWFGHSA-N 494.416 5.600 0 40 JKAB CO[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC(C)(C)[C@@H]3C(C)(C)[C@@]132 118936180 ZGVKDKWTAFHTSH-IAVPAMHYSA-N 456.799 9.005 0 40 JKAB CC(=O)NC[C@@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 138685331 FASZIBYTQUHVDL-FZSGCFHFSA-N 497.720 6.332 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1 138978709 FSVCMKAPBSNHNF-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)Cc2cccc(Cl)c2)cc1 144410409 SCWHZQPJKRGDAQ-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB C[C@H](OC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 195530635 KLIQTAKNHLYQGM-VUAHGGIJSA-N 495.428 5.318 0 40 JKAB Cc1c(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccccc1F 214138415 YIQHRKJSJUVSHN-AFUMVMLFSA-N 490.987 7.027 0 40 JKAB Cc1ccc([C@@H](NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c2ccccc2)cc1 216245321 IFXTYHFNTNDENR-HXOBKFHXSA-N 491.440 5.362 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 222458238 QVKOZNYCVKEGED-HXUWFJFHSA-N 451.394 5.013 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 222600493 LEPZBWPSRCSKQP-RUZDIDTESA-N 451.010 5.758 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1C 222741307 VBGKAQBHXYBBRO-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222780179 QYDWDJDKKGKORU-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 222895458 NIAYPVKAYVTSNA-WOJBJXKFSA-N 460.372 5.626 0 40 JKAB O=C(NCCC1=CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223065720 ZHLDHVQKSYTCFI-HKBQPEDESA-N 494.679 6.266 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1 223228080 YIDHYZSDQYRHEQ-MHZLTWQESA-N 474.670 5.562 0 40 JKAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223267787 CXDUXAACZXNFGM-SANMLTNESA-N 479.020 5.405 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(Cl)c1 223285969 YENIEDASJRUIKY-LJQANCHMSA-N 473.853 5.433 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223315245 BTBJJMDEWRACBY-QGZVFWFLSA-N 499.866 6.139 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)ccc1C 223410374 PZVJULYHGCUERG-LEAFIULHSA-N 486.656 5.545 0 40 JKAB CC(C)OCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223423603 YKAMKUFLTBAMRE-MUUNZHRXSA-N 493.047 5.584 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCCc1ccc(OC)cc1)c1ccccc1 223481895 INUCYJKWBSDGSB-HHHXNRCGSA-N 462.565 5.063 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 223631997 BRMXTWIFTCGQSQ-FIPFOOKPSA-N 491.075 6.054 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 224067748 SBXZQBQOXMOFLP-NDEPHWFRSA-N 488.697 5.703 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224191845 HDJDLLCXNLSEAR-HHHXNRCGSA-N 486.656 5.744 0 40 JKAB Cc1ccccc1CN(C(=O)CCSc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224196314 WLJMRIZRWINVFK-HHHXNRCGSA-N 488.697 6.032 0 40 JKAB COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1COc1ccc(-c2ccccc2)cc1 224220108 NYPRYINJAQTWNY-UHFFFAOYSA-N 466.537 6.152 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 224275582 OUZRZWMCYHAZTH-GOSISDBHSA-N 481.489 6.055 0 40 JKAB CCCOc1ccccc1CCCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C 224320377 HKLZMAUYJKZCSZ-CLCOLTQESA-N 462.615 5.365 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 224330561 SHWFSUMNJBFCLR-VWLOTQADSA-N 482.983 5.024 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224344014 PLWFKIBBFYIFOO-GOSISDBHSA-N 463.449 5.678 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224414441 WZQHHGSPIKUUGO-BJKOFHAPSA-N 473.529 5.664 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 224466752 JPWZSIUKFVKBMV-HXUWFJFHSA-N 485.839 5.586 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1)c1ccccc1C 224507216 MPPBOXKFSVFMSD-RUZDIDTESA-N 464.631 5.459 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3OC)o2)cc1 224581226 GPFSUIPCOAUEKW-CLJLJLNGSA-N 471.582 5.926 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2cccc(CN3CCCCC3)c2)ccc1C 224662713 YIIMZGPTGDPORG-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 224664492 LNPSDBMYRHLDRE-QFIPXVFZSA-N 489.059 6.338 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224671419 ZEEKWLYPVFESHA-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)NCc2ccccc2CN2CCCC2)c(Br)c1 224782008 PVEOPVKVTLFJKJ-UHFFFAOYSA-N 459.428 5.038 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)c(OC)c1 224814950 USPUEYRCTHRAMG-JWQCQUIFSA-N 474.561 5.206 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224821769 VPNFHBRRSYAAOZ-SANMLTNESA-N 495.088 5.905 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 224900821 IGHMYYATAPOOGD-VWLOTQADSA-N 482.983 5.023 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccccc2-c2ncc(-c3ccc(Cl)cc3)o2)CC1 224963894 AUVBDQIPJVDSAZ-UHFFFAOYSA-N 492.406 6.586 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc2)cc1C 224973285 DRZXOPCRASMHFQ-UHFFFAOYSA-N 470.594 5.952 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccn3C(C)C)cc2Cl)CC1 224993046 FNAWQSSJDMNYOO-CLJLJLNGSA-N 494.108 6.531 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 225002966 WLASSBUGWDSFBK-FQEVSTJZSA-N 450.604 5.466 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225051567 ILNFQXPYKJKBOX-FTJBHMTQSA-N 471.605 5.486 0 40 JKAB COc1cccc(CN(C(=O)CSc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225115526 SOESVSRFQJZPFS-HHHXNRCGSA-N 490.669 5.260 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1C 225122003 XNKFNIRFZJSAGE-AREMUKBSSA-N 464.650 5.555 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)cc1C 225166655 DZNYBWKWANBACK-SVBPBHIXSA-N 497.624 5.412 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1C 225168332 SZAKBUJDTBOUHP-SVBPBHIXSA-N 496.640 5.160 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 225342482 FWCPZLHXYNVKHW-OALUTQOASA-N 485.455 6.411 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC2CCCC2)cc1 225375652 MNGNZMOWBFLQML-URLMMPGGSA-N 494.664 6.679 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 225643802 UTUGANAHCFCEFK-VGOFRKELSA-N 465.034 5.434 0 40 JKAB C[C@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCc2ccc(F)cc2)n1 225948484 SZZZWNSTOIIAPT-KRWDZBQOSA-N 451.571 5.273 0 40 JKAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)Nc2ccc(NC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)cc2)C1 226057552 GYERAPHNMJDEPR-DEQMQSMYSA-N 466.670 6.552 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CCCN(C(=O)Cc3cccs3)C2)ccc1Cl 257224721 FDAJVQLYTXFMNC-SANMLTNESA-N 489.081 5.343 0 40 JKAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@@H]1c1cncc(Cc2cccc(Cl)c2)n1 257311811 ULCQOTDPVINPNV-AREMUKBSSA-N 461.009 5.294 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(C)ccc1C)c1ccc(Cl)cc1 408532027 SBDYEXJXNBQOLK-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1NC(=O)c1ccc(Cl)cc1Cl 408555144 DWIGMOFSURCKKL-UHFFFAOYSA-N 499.803 6.017 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(F)c2)cc(I)c1OCc1ccccc1 408557226 NWXPNECJICPSOH-UHFFFAOYSA-N 491.300 5.660 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(=O)(=O)c2ccccc2)cc1C 408602008 BNECDAWDSXJKAS-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 408623815 PWFXTLLGQHIHRX-UHFFFAOYSA-N 490.547 6.192 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2cccc(Cl)c2)cc1Cl 408699626 VHLUPIGDOLYHLD-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12 408719235 AZWGGCXBNNRFSK-LCAOSWTRSA-N 489.615 6.409 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)S1 408819968 SEELWEPDMIMQEF-UHFFFAOYSA-N 469.926 5.378 0 40 JKAB O=C1OC(c2ccco2)=N/C1=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1 408843555 MBKCSAQECMCQHT-LFIBNONCSA-N 472.678 5.259 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1 409006012 IGAUSGBYDQIQPD-LLVKDONJSA-N 456.326 5.695 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(Cl)cc3Cl)o2)c1C 409006265 IIDULOCYGQPGHQ-CYBMUJFWSA-N 452.363 5.864 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409021017 WXPJPKWVUSXKCG-UDWIEESQSA-N 469.324 5.678 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409122657 ARGQADLFXUEKHE-HSZRJFAPSA-N 479.650 5.081 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)S(C)(=O)=O 409131984 QEMNQNWHELLPJQ-UHFFFAOYSA-N 486.593 6.006 0 40 JKAB CCOc1cc([C@H]2NN=C(c3ccccc3)S2)ccc1OCc1ccc(Cl)cc1Cl 409161631 NTQFIGWRZNAKPR-QHCPKHFHSA-N 459.398 6.668 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 409177043 BOWROZFZAKGZHB-VWLOTQADSA-N 470.352 6.188 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)OCC(=O)c2cccs2)cc1 409177789 HFEQIGCIRQNLEG-UHFFFAOYSA-N 464.326 5.112 0 40 JKAB O=C(O)c1ccc([C@@H]2CCCN2S(=O)(=O)CCCc2ccccc2)nc1-c1cccc(Cl)c1 585265472 FLRQHLKQFQJHLL-QHCPKHFHSA-N 485.005 5.200 0 40 JKAB CCC(C)(C)c1ccc(OCc2nc(N3CCC[C@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc1 585267328 KJXMRMSYTUUIPM-DEOSSOPVSA-N 480.008 6.436 0 40 JKAB COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(CC(C)C)CC3)C2)cc1 643581684 QMUUUNTUVWMFSC-UHFFFAOYSA-N 464.694 6.041 0 40 JKAB CCN1CCCCCN(C(=O)c2cn(C)c3ccccc23)[C@@H](CC(C)C)COc2ccccc2C1=O 643583124 IQINAJRTTPKFDF-QHCPKHFHSA-N 489.660 5.760 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(O)[C@@H]5CC[C@]43C)[C@@H]2C1 2332242359 JJSDHHVSUCIJHN-YFQUPVFCSA-N 456.667 6.167 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)c3ccccc3n2)s1 670447 NTDZQEZMEVMCNS-ZDUSSCGKSA-N 461.612 5.809 0 40 JKAB O=C(N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 836769 YBHFHNAMYQZDBP-CQSZACIVSA-N 471.624 5.406 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4O)cc3N2)cc1OC 866009 KEELQPJBAOACJP-YJYMSZOUSA-N 496.873 5.172 0 40 JKAB Cc1cc(C)nc(SC2=C(Nc3ccc(C)c(C)c3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)n1 1320783 NJKUFEFCOVDZRE-UHFFFAOYSA-N 479.005 5.348 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2ccco2)cc1 1341615 PDSJTHNPDIVNRG-QHCPKHFHSA-N 452.576 5.182 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccc(OC)c2)cc1 1341630 WRMMFTBHCLKCJF-RUZDIDTESA-N 462.546 5.134 0 40 JKAB Cc1cc(=O)oc2cc(OC(=O)c3c(-c4ccccc4)nn(-c4ccccc4)c3Cl)ccc12 1800656 PXSRLIPFBJTLEW-UHFFFAOYSA-N 456.885 5.827 0 40 JKAB CCOC(=O)COc1cc2oc(C(F)(F)F)c(Oc3ccc(CC)cc3)c(=O)c2cc1CC 1894911 PPWSLFOAWLEFPJ-UHFFFAOYSA-N 464.436 5.671 0 40 JKAB CCCCCCC(=O)N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2066823 DTQGFWGGSWGDJY-CQSZACIVSA-N 454.147 6.554 0 40 JKAB O=C1OC(c2cc(F)c(F)cc2Cl)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1 2084264 PEIIBXAPWWYMMS-NKVSQWTQSA-N 460.263 6.195 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(Sc3nc4ccccc4s3)n2)cc1C 2086172 NIWUBGONPPUMRH-UHFFFAOYSA-N 484.654 7.353 0 40 JKAB O=C1c2ccccc2N[C@H](c2ccc(Cl)cc2Cl)N1c1ccc(I)cc1 2185757 AEAXZDCOYSTGFQ-IBGZPJMESA-N 495.147 6.369 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(-c4ccccc4)n23)CCC5)c(C)c1 2227118 OZDHDTSUOKARGN-UHFFFAOYSA-N 485.638 5.842 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@H]3c2ccccc2F)cc1 2256190 MWHRAHCAOXCFFC-ZEQRLZLVSA-N 460.896 5.292 0 40 JKAB Cc1ccc2c(c1)NC(C)(C)c1ss/c(=N\c3ccc(S(=O)(=O)Nc4ncccn4)cc3)c1-2 2290491 QZJOPTKIWBQOPS-QLYXXIJNSA-N 495.655 5.269 0 40 JKAB Cc1ccccc1-c1nc2s/c(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2n1 2389928 SDEGMOZDHNGXHI-ODLFYWEKSA-N 454.338 5.241 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 2412042 PLWACCHTEUFVCW-OAQYLSRUSA-N 450.878 5.281 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 2419758 WJUJMLICYPTIHO-FQEVSTJZSA-N 464.320 5.599 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccccc1OC 2452304 UTTMZKCITWMOBU-UHFFFAOYSA-N 474.586 5.283 0 40 JKAB COc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1C)S(=O)(=O)c1cc(C)ccc1C 2654250 JSWJRPFMEHVDHK-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB COc1ccccc1/N=c1\oc2c3c4c(cc2cc1C(=O)Nc1ccc(F)cc1)CCCN4CCC3 2686774 PZUDMRZOQNTWCD-OVXWJCGASA-N 483.543 5.764 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(SC(F)F)cc1)c1cccs1 3171225 LJOJRKWAAQPSPD-UHFFFAOYSA-N 464.544 5.550 0 40 JKAB COc1cc(C(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)cc(OC)c1OC 3220874 DOLDNZYGCLUGKC-UHFFFAOYSA-N 479.554 5.131 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccc(Cl)cc2)cc1Cl 3247977 VQUPQXZBMDNERS-IRXDYDNUSA-N 489.472 6.431 0 40 JKAB CN(C)c1cccc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c1 3250440 AGXNBZBLSKRECX-NRFANRHFSA-N 476.882 5.962 0 40 JKAB aggregator COc1ccc(C)cc1Nc1nnc(SCC(=O)c2ccc(Br)cc2)s1 3280551 HJIQTCONXFPCSU-UHFFFAOYSA-N 450.383 5.336 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccccc1Cl)N1C(=N2)C=Cc2ccccc21 3290165 DLHKBRMLUOJIEM-RUZDIDTESA-N 457.364 7.154 0 40 JKAB COc1cc(/C=C/C(=O)O[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc(OC)c1OC 3306267 ZMBLXIVLRUMYKT-UDKPXMKSSA-N 460.526 5.510 0 40 JKAB O=C(OCc1ccc(COC(=O)c2ccc(F)cc2Cl)cc1)c1ccc(F)cc1Cl 3319326 BEIOMZNFCMGAOW-UHFFFAOYSA-N 451.252 5.986 0 40 JKAB O=C(Oc1ccc2oc3c(c2c1)CCCC3)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 3339318 UUYYIZBYZNHYPL-UHFFFAOYSA-N 487.577 5.278 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)c1C 3380712 AOAUTPZBBQQUTA-ZDUSSCGKSA-N 473.645 5.314 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCC3 3438998 OQVIJOCEBJIPQJ-QGZVFWFLSA-N 481.687 5.291 0 40 JKAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)c1C 3452720 RIFVVHKQSXDJEA-UHFFFAOYSA-N 470.594 5.951 0 40 JKAB CC[C@H](C)n1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21 4092112 FXNAIHBKOOIIGX-RANIVTSPSA-N 451.523 5.426 0 40 JKAB O=C(NC1CCC(CC2CCC(NC(=O)c3ccc(Cl)cc3)CC2)CC1)c1ccc(Cl)cc1 4109727 TUGKIAHVIDNWHI-UHFFFAOYSA-N 487.471 6.661 0 40 JKAB c1ccc(C(c2ccccc2)c2cc(-c3cc(C(c4ccccc4)c4ccccc4)[nH]n3)n[nH]2)cc1 5479267 AWKFMXMABNZSQB-UHFFFAOYSA-N 466.588 7.160 0 40 JKAB CCOc1ccc2nc3sc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(N)c3cc2c1 6134265 DIDICFLCYGFXGJ-UHFFFAOYSA-N 465.884 6.355 0 40 JKAB Cc1cccc(NCc2nnc(S[C@H](C)C(=O)Nc3cccc4ccccc34)n2-c2ccccc2)c1 6442649 GTEHRNPDYLWCBG-OAQYLSRUSA-N 493.636 6.460 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccc(Cl)c2)[C@H]3c2ccc(OC)cc2)cc1 8431658 BVUWWCYWGOARFJ-BDVQDXKFSA-N 486.999 6.794 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)cc1 8606599 MPVVOWVPNTWYKM-NRFANRHFSA-N 455.558 5.425 0 40 JKAB aggregator O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1oc2ccccc2c1CSCc1ccccc1 8748198 VQHWPZCNNQWLNC-UHFFFAOYSA-N 492.622 5.559 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3c(C(=O)OC)sc4ccccc34)ccc21 8757152 KDWMMBAJSLESPL-UHFFFAOYSA-N 464.568 5.617 0 40 JKAB CCc1ccc(NC(=O)COc2cccc3ccc(N4CCC(Cc5ccccc5)CC4)nc23)cc1 8769493 BTMFUBWWJNAEHT-UHFFFAOYSA-N 479.624 6.274 0 40 JKAB CCCCOc1ccc([C@@H](CC(=O)c2ccccc2)Nc2ccc(I)cc2)cc1 8856223 ZIEOIHHUKFGLTI-XMMPIXPASA-N 499.392 6.896 0 40 JKAB C[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc5c6c(cccc46)C(=O)N5C)c4ccccc43)c2C1 8870444 IKVXXYCCPFDVBD-MRXNPFEDSA-N 496.588 6.255 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)NCc3ccc(C)cc3)nn2)s1 8875907 FCIDLIASNLWXTR-UHFFFAOYSA-N 476.627 5.301 0 40 JKAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(-c2ccc(Br)cc2)o1 8899798 SIBBLBGJBWNISL-UHFFFAOYSA-N 475.367 7.238 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(-c2ccc(Cl)cc2)o1 8901480 SSBJKICYXZXECT-UHFFFAOYSA-N 485.971 5.815 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccc(Cl)cc2)CC1 9063401 MRZRYJJHLPHCPQ-UHFFFAOYSA-N 471.881 5.908 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)[C@H](C)CCC4)cc1 9067307 BBCQLRDTLCFTPO-QGZVFWFLSA-N 460.624 6.170 0 40 JKAB Cc1cccc(CSc2nc(-c3cccc(F)c3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116411 ZBRQQCXMXRYCLR-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB Cc1cccc(C)c1N1CC(=O)N(c2ccc(Br)cc2)[C@@H](c2ccc(C(C)C)cc2)C1=O 9129581 GZMPKIPZLKBXQI-SANMLTNESA-N 491.429 6.310 0 40 JKAB CCc1ccc2oc(C(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)cc(=O)c2c1 9194526 VQJMPHDQMAVGIW-UHFFFAOYSA-N 455.441 5.724 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1 9216083 VFVWJSVGVUBFHE-IGYGKHONSA-N 476.576 6.907 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)[C@H]2CCCC[C@H]2S3)c(C)c1 9232011 DUJUXUFDXHFZJN-PZJWPPBQSA-N 495.645 5.851 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4Cl)C3=O)o2)cc1 9233398 VTWSXHWEFBVSEL-YBFXNURJSA-N 459.951 6.768 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1cccc(Cl)c1)N(Cc1cccnc1)C3=O 9266148 GBBDZRWCDPKHBN-OAQYLSRUSA-N 451.309 5.549 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 9282946 OWVPAWQDGGJOBA-INIZCTEOSA-N 479.552 5.908 0 40 JKAB CCOc1ccccc1[C@H]1Oc2ccc(C)cc2C2=C1[C@@H](c1ccc(OC)c(OC)c1)N1NC=NC1=N2 9291917 KCCJSAGLOUWRRA-VSGBNLITSA-N 496.567 5.215 0 40 JKAB Cc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9303692 ROZGAIUCOJPQBJ-RDPSFJRHSA-N 463.331 5.729 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2cccc(Oc3ccccc3)c2)c(C(=O)OCC)c1C 9363699 OHDHDADGKACIPE-UHFFFAOYSA-N 453.516 5.455 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1c(C)cc(C(C)(C)C)cc1C 9375378 MXEMGOJYHCZLHI-HHHXNRCGSA-N 499.724 7.223 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCC(c3ccccc3)CC2)o1 9379698 QLBAJGRGEYFNLW-GFXGUTMFSA-N 477.402 6.948 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2ncnc3ccccc23)cc1OC 9414691 RQEWJSYNPDAGPH-HXUWFJFHSA-N 490.610 5.179 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccc(Cl)cc2Cl)cc1 9599339 BNQNWOSYUFDQBQ-UHFFFAOYSA-N 476.429 6.236 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccc(Cl)cc3)c2=O)CCCCC4)cc1C 9615476 BSRWYCAOCBPFEU-UHFFFAOYSA-N 465.018 5.801 0 40 JKAB COc1cc(C(=O)Nc2ccc(C)cc2Cl)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 9633662 KLNPFBMOKQSGAY-UHFFFAOYSA-N 492.881 5.946 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CCCOc4ccc(Cl)cc4Cl)cc3)sc2c1 9762135 LQZUGJXXMNQFQQ-UHFFFAOYSA-N 471.409 7.376 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(C)n1Cc1ccc2c(c1)OCO2 9796716 IVYARTQWMPYREK-UHFFFAOYSA-N 465.506 5.046 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1cccc(Cl)c1 9856096 ZCZYRAZGPPAFKN-UHFFFAOYSA-N 474.944 5.232 0 40 JKAB Cc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(C)c1OC(F)F 9951522 FBZPPHZBLBYRRW-UHFFFAOYSA-N 462.533 5.137 0 40 JKAB CCOc1cccc2c1O[C@@H](c1cc(OC)c(OC)c(OC)c1)N1N=C(c3cccs3)C[C@H]21 9973244 JFUHRMJWIJPZFV-CJAUYULYSA-N 466.559 5.415 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 10112257 QTMBFWPEZVKMCG-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB O=C(Cn1c(-c2cccs2)n[nH]c1=S)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 10696732 WSUVHLFDGYCMAA-GOSISDBHSA-N 459.600 5.099 0 40 JKAB C[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cc1 11348895 WATQOTHOIWTNJA-AOMKIAJQSA-N 492.988 5.553 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)cc1OC 12194360 LXMAMSBNZCFJLB-AMGIVPHBSA-N 462.615 6.958 0 40 JKAB C[C@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)NCCC1=CCCCC1 12542098 WXLMXSPXHBCCKU-SFHVURJKSA-N 487.591 6.591 0 40 JKAB Clc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN23)c(Cl)c1 12561673 IRPIYDJVQDZUEA-YKSBVNFPSA-N 453.325 6.007 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)c3nc(C)no3)nnc2-c2cc(Cl)ccc2OC)cc1Cl 12594683 VKGKFNGZGXSDSC-NSHDSACASA-N 492.388 5.803 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 12600288 RVLSHCJBJWAIPF-AREMUKBSSA-N 476.001 5.976 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)N[C@H]3CCOc4ccccc43)c12 12638005 HYXFCZVSXRVXOA-DEOSSOPVSA-N 460.537 5.650 0 40 JKAB O=C1CCCN1c1ccccc1NCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1 12767088 DKHZAKLMIFTDBJ-UHFFFAOYSA-N 450.951 5.044 0 40 JKAB CC(C)c1ccc(CSc2nnc(S[C@H](C)C(=O)c3ccc4c(c3)NC(=O)CO4)s2)cc1 12974926 JQAYOOTXPNPPIY-CQSZACIVSA-N 485.656 5.648 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)n2)s1 13101990 DRLVZPJTRPCREH-QFIPXVFZSA-N 479.652 5.980 0 40 JKAB Nn1c(S[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)nnc1C1CC1 13112959 AZIUNUPHDRMWRN-MRXNPFEDSA-N 467.904 5.014 0 40 JKAB CCn1c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)nnc1-c1cccc(Cl)c1 13131132 KOAUMSNPDZINPL-UHFFFAOYSA-N 477.033 5.940 0 40 JKAB O=C(OCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccc(F)cc1Cl 13138295 DOVPHFVNHQXWLW-NRFANRHFSA-N 482.360 5.399 0 40 JKAB COc1cc(C(=O)Nc2ccccc2C(=O)Nc2cccc(Cl)c2)ccc1OCc1ccccc1 13150276 LHJLZBWFFSHGQP-UHFFFAOYSA-N 486.955 6.432 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cn(-c2ccccc2)nc1-c1cccs1 13306801 YFWODJWHSYGTEL-UHFFFAOYSA-N 492.626 5.028 0 40 JKAB CCOc1cc(NC(=S)Nc2ccccc2)c(OCC)cc1NC(=O)c1ccc(OC)cc1 13477512 AEGHTOQCTCAWMW-UHFFFAOYSA-N 465.575 5.554 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494946 JECPVYSDZFBVRQ-XMMPIXPASA-N 474.584 5.231 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499493 DZUOGGALXMOEMM-HHHXNRCGSA-N 484.648 5.466 0 40 JKAB CCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3cccc(O)c3)ccc2c1=O 13548412 SQCADQFNHSRRLY-UHFFFAOYSA-N 461.470 5.016 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2ccc(C(C)C)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 13585299 SEUJSPBBUSLEHK-UHFFFAOYSA-N 466.603 5.351 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCCC(C)C)cc1 13634696 MSKFPZFCKODNKZ-MUUNZHRXSA-N 481.596 6.451 0 40 JKAB CCOc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccccc2Br)cc1 13748807 JHSJBXUOVBJZCU-UHFFFAOYSA-N 491.385 5.845 0 40 JKAB CCCNC(=O)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(OC)cc4)cn13)CCCC2 13758721 DOSOMWBWKHOWFP-UHFFFAOYSA-N 457.574 5.568 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)S(C)(=O)=O 13942043 ANMUWLSHJWMIMY-UHFFFAOYSA-N 496.938 5.886 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccccc3)[nH]c3ccccc23)N1C12CC3CC(CC(C3)C1)C2 13943789 ORRUXSLSEQLPST-JBDFQGIVSA-N 458.605 7.349 0 40 JKAB CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1 14119507 GWSUHEORJXLGGN-UHFFFAOYSA-N 470.904 5.280 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(OCc4ccccc4)cc3)c2C(N)=O)C1 14273316 KVZRHYKJJNMILF-LJQANCHMSA-N 462.615 5.829 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)nn12 14274021 VMATVEWHFYPHBL-UHFFFAOYSA-N 494.989 5.201 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)c(F)c1F 14277781 NNUPRZTTYBSCMD-UHFFFAOYSA-N 485.220 6.619 0 40 JKAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 14849231 RKWUGHQOWKTFGO-GOSISDBHSA-N 481.474 5.487 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)c1ccc2c(c1)OCCO2 15910244 DJWBEUAABQSBIU-CYVLTUHYSA-N 497.572 5.984 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 16741987 NJQGUSVAEFRGCP-HXUWFJFHSA-N 478.501 5.048 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nn(CC(=O)N(c3ccccc3)C(C)C)c2=S)cc1 16769133 ITPXBGJVPVXVQL-UHFFFAOYSA-N 472.614 5.732 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(OC(F)(F)F)cc1)c1ccccc1 16956248 QMOUCDQRNZRYQF-UHFFFAOYSA-N 460.437 5.073 0 40 JKAB O=C1CCCCCCCCCC[C@H]1Cc1cc(O)c(C[C@H]2CCCCCCCCCCC2=O)cc1O 17119796 DKLFWDNZZYPQLX-WMPKNSHKSA-N 498.748 8.383 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[nH]1 17135945 LSMFWKUPLKGOIF-UHFFFAOYSA-N 475.020 5.197 0 40 JKAB CCCOc1ccc([C@@H]2[C@@H](C(=O)OCC)C(=O)N(Cc3ccccc3)c3nc4ccccc4n32)cc1 19820238 VLCIPUDJIONMFA-CLJLJLNGSA-N 483.568 5.141 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 19856211 VOFPVERZDAYZDC-UHFFFAOYSA-N 463.386 5.390 0 40 JKAB O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19942824 MWRXVVNKMVVDHY-UHFFFAOYSA-N 468.622 5.450 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1C 19946893 IKGSCVQORVPVJE-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1 20103030 GJLKHKRAFRIRNW-UHFFFAOYSA-N 461.656 6.383 0 40 JKAB Cc1ccc(CN(C)C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20108905 SNOGJRQXQLJNNA-UHFFFAOYSA-N 491.440 5.464 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 20110610 GCEQWSYICAYANT-GOSISDBHSA-N 487.021 5.196 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 20143651 GQKULQLYHZRHNI-UHFFFAOYSA-N 471.896 6.118 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSCc4ccccc4Br)cc3)sc2c1 20238252 ALLCJEIPHZZYTA-UHFFFAOYSA-N 483.456 6.906 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@@H]3C)cc2)cc1C 20394807 GJDREDZKNYPGOD-SFHVURJKSA-N 483.634 5.781 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2C)cc1 20453314 JOFNABHFPBCASO-NDEPHWFRSA-N 484.621 5.932 0 40 JKAB CC[C@@H](NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl)c1ccc(OC)cc1 20483657 ZADHBTBVGRNZAZ-HSZRJFAPSA-N 472.994 5.339 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 20490619 HDHBTGMHRZFXKT-IBGZPJMESA-N 487.021 5.120 0 40 JKAB NS(=O)(=O)c1ccc(N2N=C(c3ccc(-c4ccccc4)cc3)C[C@H]2c2ccccc2)cc1 20530400 YMLOKFPUSMNSFE-MHZLTWQESA-N 453.567 5.357 0 40 JKAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc21 20767166 CRHAJLXCRCCXPX-UHFFFAOYSA-N 461.370 5.387 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(Cl)c1 21124246 GOMLMEPEROQWAH-UHFFFAOYSA-N 478.420 5.014 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3cccc(Cl)c3)o2)CC1 21576646 YOCWRSAHYKQEKX-UHFFFAOYSA-N 486.399 5.954 0 40 JKAB CCOc1ccc(CCNC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1OCC 22071994 QDXMSGMJWBSSPE-UHFFFAOYSA-N 473.495 5.614 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3c(O)ccc4ccccc34)o2)cc1Cl 22571581 KKSHTXOLLVPWDW-JLHYYAGUSA-N 462.958 6.294 0 40 JKAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N[C@@H](c1ccccc1)c1cc2ccccc2o1 23990292 GEGYOLNAAWTGRS-UPVQGACJSA-N 496.510 6.160 0 40 JKAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 24766904 IJHMYWPZIACNBD-QHCPKHFHSA-N 493.032 5.058 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2ccccc21 25422389 FIPSWGICWOFHCU-UHFFFAOYSA-N 451.514 6.246 0 40 JKAB Cc1noc(-c2ccc(C(=O)NCc3ccccc3-c3ccc(CN4CCCC4)cc3)cc2)n1 26406823 VFDRKWQGGHZGBL-UHFFFAOYSA-N 452.558 5.238 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(C)c(C)c2)CC1=O 27789083 GSBJCWCDVSVKTG-HXUWFJFHSA-N 490.003 5.915 0 40 JKAB COc1cc(NC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)c(OC)cc1Cl 27971971 UINQVYBKUJCPPH-UHFFFAOYSA-N 463.921 5.510 0 40 JKAB COc1ccc(CNC(=O)COc2ccccc2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 30953346 MFFOBAWHAXOKEI-UHFFFAOYSA-N 492.881 5.315 0 40 JKAB COc1cc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)c(OC)cc1Cl 32784230 SNXGTWGNFPLRTR-MRXNPFEDSA-N 482.964 5.010 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(F)cc4)cc3)C(O)=NC2=S)cc1 33618808 MCWIXDBRZDZIAC-HZHRSRAPSA-N 460.530 5.639 0 40 JKAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)C(C)C)cc1 33682036 JEAYOZHUVGTXLS-LJQANCHMSA-N 463.434 5.850 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 34718245 VQCCJRZTZHWANE-JOCHJYFZSA-N 483.977 5.125 0 40 JKAB Cc1cc(O)cc2c1[C@@H](c1ccccc1)[C@H]1CCC[C@H]3[C@@H](c4ccccc4)NC(=S)N[C@]31O2 36044224 OSMMFDTVBGGXAE-NFWVUCKBSA-N 456.611 5.557 0 40 JKAB C[C@@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 36371970 QSEBTTYLHXQXSF-QCQMEXDDSA-N 480.604 6.988 0 40 JKAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(-c2cn3c(n2)CCCC3)cc1 40156459 VJYNPFBNVMMZHW-HXUWFJFHSA-N 486.519 5.347 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(OC(C)C)c4)c3)oc2cc1C 40717310 NXGHWXRNAKRIHL-UHFFFAOYSA-N 473.598 6.334 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 44947569 ZGEAWMPKUPTCDE-UHFFFAOYSA-N 454.617 5.777 0 40 JKAB O=C(CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccccc1)c1ccc(Cl)cc1 45922379 MPIFWPHTWCWQPP-UHFFFAOYSA-N 477.998 5.683 0 40 JKAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 59176448 NXUITZMPQXSMHD-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB CSc1ccc(-c2noc(-c3nn(-c4cccc(Br)c4)c(=O)c4ccccc34)n2)cc1 64949972 QMRUUAFXDVXRRN-UHFFFAOYSA-N 491.370 5.587 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)cc1C 67206711 XRGLAUBDXRSYLP-UHFFFAOYSA-N 455.583 6.025 0 40 JKAB c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1 71791745 ZEMDSNVUUOCIED-UHFFFAOYSA-N 458.604 10.022 0 40 JKAB in-vitro COc1ccc2cc([C@H]3CC(c4ccccc4Cl)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1 71924243 BOIGTOZCLUVKMZ-HXUWFJFHSA-N 472.328 5.093 0 40 JKAB CC(C)(O)c1ccccc1[C@H](CCO)c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1 87492715 KNXODXRBRJRKDI-RRSVZSCNSA-N 458.001 6.800 0 40 JKAB O=C1Oc2ccc(Br)cc2[C@H]2c3sc(=O)[nH]c3S[C@H](c3ccc(Cl)cc3)[C@@H]12 96306207 GOJZXZLIRGABBS-QLFBSQMISA-N 480.792 5.366 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OC(F)(F)F)cc4)[C@@H]3C2=O)cc1 101200686 CPVCJMVMLUVMEX-VABKMULXSA-N 498.457 5.035 0 40 JKAB CC1(C)CC2=Nc3ccccc3N[C@H](c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)C2=C(O)C1 102513436 LPFOUNHJNXIHLJ-AREMUKBSSA-N 472.972 7.431 0 40 JKAB CCOc1ccccc1-c1cc(-c2cc(CCC(=O)O)ccc2OC)nn1CCc1ccccc1 103298760 FVRAVLDUPCSJMQ-UHFFFAOYSA-N 470.569 5.884 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(Br)cc3)C2=O)cc1 106707306 IFBORALZYKVREB-UCQKPKSFSA-N 494.410 6.573 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C(=O)N1Cc1c(F)cccc1Cl 215274848 GZNNFNYMTVKHGB-VXLYETTFSA-N 481.854 6.994 0 40 JKAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222987420 DSQVRDAJNUTBIR-NYHFZMIOSA-N 483.461 5.294 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 223132967 OAOZHHCZPMIIHA-AREMUKBSSA-N 495.088 5.658 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 223229912 AZAWBSRTGRCWTK-FQEVSTJZSA-N 489.056 5.404 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 223313428 DKVLJGAKTFJSND-GDLZYMKVSA-N 499.054 6.202 0 40 JKAB O=C(NCCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223352765 CQHPPUCNPRWNSQ-PMERELPUSA-N 462.593 5.358 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 223378399 LCZLYOVZCCFRNS-SFHVURJKSA-N 481.489 5.869 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(F)cc1 223479719 OOOHTKILDVOLCA-CUNXSJBXSA-N 476.592 5.068 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)OC)c2)cc1 223840915 JQTBIRHTRLVTQY-CLJLJLNGSA-N 498.608 5.235 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223912102 LKCOSUHMNGXGHX-DQEYMECFSA-N 484.581 5.283 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223921246 KCVVTHYKBJJCII-GFCCVEGCSA-N 478.203 5.232 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223933008 XNEUFYRQYBIMFI-GOSISDBHSA-N 475.460 5.965 0 40 JKAB Fc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c1 223943933 NDMVFLFKYRFPBI-RRPNLBNLSA-N 499.615 5.025 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc[nH]3)cc2Cl)C1 224117672 UPRBZEPTIADXAC-OOADCZFESA-N 466.054 5.723 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 224118825 KKUHGBZODFTYST-IBGZPJMESA-N 495.461 5.867 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccc(C)c(C)c1 224291047 BDTGJWGGOAXIJO-UHFFFAOYSA-N 463.883 6.816 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)c1 224294365 YCPWVUUJMYAQKC-DQEYMECFSA-N 493.463 6.973 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 224317399 HNIOCZDHEXIIME-XMMPIXPASA-N 482.983 5.024 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C(=O)N1CCCCCC1 224328018 XBBBLVBBRUQAFW-UHFFFAOYSA-N 495.670 5.211 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 224349463 MAWARXRBAQCRPO-DQEYMECFSA-N 494.447 7.388 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 224419147 XCUILVNZPCRXTJ-SANMLTNESA-N 495.038 5.967 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccccc1C(C)(C)C 224507828 OIAWVYKNSJLQBP-UHFFFAOYSA-N 486.439 7.199 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1COc1cccc2ccccc12 224633111 LYCOVGDPNQSHFP-UHFFFAOYSA-N 461.945 6.732 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 224775954 NFKFMIQITAFFHF-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)c(OC)c1 224799407 VYQMUTCONWKLRQ-CLJLJLNGSA-N 488.613 5.336 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC1CCCCC1 224876900 JRZMIAULRRRDJF-SFHVURJKSA-N 477.432 5.547 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 224926771 QMUPSFQIRPYPJH-UHFFFAOYSA-N 460.814 7.072 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1C1CCCC1 225023290 IIDUTANULOYXDZ-YADHBBJMSA-N 467.436 5.550 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 225310726 JAHAWFGJCDSWIA-MSOLQXFVSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225332588 KUCPBOFIHREQNG-IAGOWNOFSA-N 499.866 6.138 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225474589 ZTQKSLMCVQWKTF-INIZCTEOSA-N 453.435 5.169 0 40 JKAB CCc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 225485195 PHLKUQVPFUFOOU-BVZFJXPGSA-N 499.032 5.045 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 225514912 PMCCZOFNCVNIOI-SANMLTNESA-N 481.011 5.578 0 40 JKAB Cc1ccccc1-n1c(SCc2cccc(Cl)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 225542377 LRFWLETXRCDCSE-UHFFFAOYSA-N 457.986 6.635 0 40 JKAB COc1ccccc1Cn1c(SCc2ccc(Cl)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 225544351 GPDUXDPJLXZOFA-UHFFFAOYSA-N 488.012 6.394 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 225583308 CMFTXOUWBHIZAY-XUZZJYLKSA-N 452.639 5.393 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225605590 DDGVPCGNAPSDPD-XMSQKQJNSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225605776 ZYQCAOQVYKDBAJ-DVECYGJZSA-N 473.057 5.738 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)c1 225612055 OEZLPLJEDZKUCS-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(C)cc1 225619985 KPMJCFWBRPITLU-XMMPIXPASA-N 467.034 5.127 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 225745390 NBKKEYJNWBWWTK-KSFYIVLOSA-N 483.867 6.302 0 40 JKAB COc1cc(C)c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C(C)C 225804194 DVRSINWRNFPUDA-UHFFFAOYSA-N 478.658 5.223 0 40 JKAB S=C(NCc1ccccc1Cl)Nc1nc(Oc2ccccc2)cc(N2CCCCC2)n1 225936991 CVLTYVAOZJVPMM-UHFFFAOYSA-N 453.999 5.399 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1nc(N2CCCC2)cc(N2CCCC2)n1 225973198 IYPJCCDAPVZUNV-UHFFFAOYSA-N 485.101 5.129 0 40 JKAB Cc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2c2cc(O)nc(NCc3ccccc3F)n2)o1 247879953 BSPCRAMYTBFTKM-FGZHOGPDSA-N 458.537 5.218 0 40 JKAB CC(=O)OC[C@@]12CC[C@@H](C(C)C)[C@H]1[C@H]1CC[C@@H]3[C@@](C)(CC[C@@H]4[C@@H](C)[C@@H](O)CC[C@@]43C)[C@@H]1CC2 253609744 IYKOZVCKQAGAJN-LIIBYARPSA-N 458.727 6.868 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)c2cccc(F)c2)CC[C@@H]1Oc1ccc(Cl)cc1 257247389 IYVGTPJXKBLPTD-NVQXNPDNSA-N 494.994 5.438 0 40 JKAB Cc1ccccc1Oc1nccnc1C1CCN(C(=O)c2cccc(Oc3ncccn3)c2)CC1 257248294 JCZZSDJFYQHWGJ-UHFFFAOYSA-N 467.529 5.179 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3cccc4ccncc34)CC2)cc1NCc1cccnc1 257265801 MAIUNWJQAQQDCM-QHCPKHFHSA-N 464.613 6.035 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2cccc(C)c2C)cc1 260840349 UPNOVYFLXSJQAM-HSZRJFAPSA-N 490.669 5.563 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2ccc(C)c(C)c2)cc1 260842875 YFFGHBBMMYHVGH-HSZRJFAPSA-N 490.669 5.563 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 260953206 ZFNLACLDSMBECG-HSZRJFAPSA-N 464.631 5.301 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2ccc(Cl)cc2)c1 408696561 ARAWXOTXZAHGFZ-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nc2-c2ccccc2)c(C)c1 408697862 MAACRXUSKRZLQC-UHFFFAOYSA-N 489.417 6.689 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(F)cc3)n2)c1 408698212 MFAMIWJCRKNENP-UHFFFAOYSA-N 467.298 5.097 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)c1 408703616 ULFRETRETFNVEJ-LJQANCHMSA-N 487.021 5.780 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408706328 AXFYTXBUSZJJAU-UHFFFAOYSA-N 479.385 5.592 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 408732630 STHXOZZDWZPPRF-XPNIBREUSA-N 469.924 5.170 0 40 JKAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1 408749863 JRAYLJHGUIVLQP-HZPDHXFCSA-N 477.438 6.575 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)cc3s2)c1 408750567 OVKKHYUYBZNLQQ-MOPGFXCFSA-N 497.642 5.473 0 40 JKAB Cc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(c3sc4ccccc4c3Cl)OC2=O)cc1 408840623 CUWYGTXILZEWPE-XMHGGMMESA-N 473.937 6.427 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 409109894 NMXDLNFPZFNCDO-UHFFFAOYSA-N 496.629 5.025 0 40 JKAB CCOc1cc(CNc2ccc(F)cc2)cc(I)c1OCc1ccccc1F 409197974 SXFQXCRHTAPXLF-UHFFFAOYSA-N 495.307 6.159 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 409241409 XHPAODUXGJAOQM-LICLKQGHSA-N 484.177 5.638 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cc2cccc(OC)c2o1 409353187 HVEKMXPJLFUUFD-UHFFFAOYSA-N 477.373 5.757 0 40 JKAB COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1Cl 409411967 OPROJOUQGGRKCF-UHFFFAOYSA-N 458.967 5.327 0 40 JKAB O=C(O)c1ccc(CN(Cc2ccccc2)C(=O)c2ccccc2Oc2ccc(F)cc2)cc1 585091745 IIDJXFDBPBGHBA-UHFFFAOYSA-N 455.485 6.159 0 40 JKAB COc1ccccc1-c1cc(-c2cc(Br)ccc2OCC(=O)O)nn1Cc1ccccc1 585264567 HEIDPNSVJYROTD-UHFFFAOYSA-N 493.357 5.500 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)Cc3ccccc3)CC2)C(=O)N1 643551220 WCNAKTKLHFZUIC-SANMLTNESA-N 476.661 5.174 0 40 JKAB CCCn1cnc2cc(C(=O)N3CCCCCOc4ccccc4Oc4ncccc4C3)ccc21 643562773 PMVJLLSYSDVUOP-UHFFFAOYSA-N 470.573 5.839 0 40 JKAB CCCOc1ccc2c(c1)[C@H]1O[C@@H](CCc3cccc(OC)c3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 2037872761 LZKIBGZNBTWHER-KNAFXUBQSA-N 454.563 5.435 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@H](C)c4ccccc4)c(Cl)c3n2)cc1 848566 QIBOYAPCQXHUHC-CYBMUJFWSA-N 474.870 5.568 0 40 JKAB COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 868960 HBZDRQCMHMGBLO-UHFFFAOYSA-N 462.980 5.300 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc(C(=O)Nc2cccc(C)c2)c1C 871588 UXKKCXUBMKLKBT-UHFFFAOYSA-N 477.369 5.963 0 40 JKAB COc1ccc(CCNC(=S)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C2CCCC2)cc1OC 878660 ZDYZITWEWUENDE-UHFFFAOYSA-N 493.673 5.024 0 40 JKAB Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2)C(=O)c2ccc(-c3ccccc3)[nH]2)o1 885804 JKDWBMVJDQJSRM-UFHPHHKVSA-N 497.595 5.262 0 40 JKAB COc1ccc(-c2cc3ncc(S(=O)(=O)c4ccccc4)c(-c4ccc(C)cc4)n3n2)cc1 988007 NJTOQJHUGOBNIK-UHFFFAOYSA-N 455.539 5.213 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 1327563 LRDLKKSMLXHRBH-UHFFFAOYSA-N 465.912 5.564 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1)c1cccc(Cl)c1 1400368 ZBIMFUSHOIIBJV-UHFFFAOYSA-N 450.741 5.188 0 40 JKAB CCOC(=O)c1c(CSC2=C(C#N)[C@H](CC(C)C)C(C(C)=O)=C(C)N2)oc2ccc(O)cc12 1436785 GHSRTCFEEGNAHT-KRWDZBQOSA-N 468.575 5.412 0 40 JKAB CCCCCCSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCC1 1822114 TZVRUYCHZGCJDA-UHFFFAOYSA-N 498.696 6.647 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccco2)nc2ccccc12 2086360 UNSXXRKFEAIVBM-UHFFFAOYSA-N 482.561 6.961 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)ccc1OCc1cccc(F)c1 2137545 KCBXLBDSTWMOLT-NHDPSOOVSA-N 486.326 6.455 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3cccs3)sc2c1 2198298 NNVLZQLWQUTVBT-OAQYLSRUSA-N 458.564 6.085 0 40 JKAB O=C1c2ccccc2C(=O)N1c1ccc(OC[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 2291846 KMZBVJFFGSNRAG-FQEVSTJZSA-N 462.505 5.035 0 40 JKAB C1=C(c2ccc3ccccc3n2)[C@@H](c2c[nH]c3ccccc23)c2ccccc2N1Cc1ccccc1 2295071 UIVJLJINUUQNMK-MGBGTMOVSA-N 463.584 7.909 0 40 JKAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(N(CCO)Cc5ccccc5)ncnc4c23)CO1 2329009 BHMNDJRDZDSXOW-UHFFFAOYSA-N 486.597 5.350 0 40 JKAB Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1CCC1=CCCCC1 2415826 TWCARMHXQAIJNL-UHFFFAOYSA-N 466.994 5.543 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1-c1ccc(Cl)cc1 2453303 UAAKQHJZSGITHS-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(OCc3ccccc3)c2)N1c1ccccn1 2489410 IXZUTVPFYREDAB-SANMLTNESA-N 460.489 5.517 0 40 JKAB CCCn1c(C)cc(C(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c1C 2618173 CHZGINQMKUSISP-UHFFFAOYSA-N 453.539 5.403 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc1F 2635586 RECVXZFPFIVSCC-UHFFFAOYSA-N 487.478 5.583 0 40 JKAB O=C(CSc1nc(-c2cccs2)cn1-c1ccccc1)c1ccc2c(c1)-c1ccccc1C2 2659075 LTOQXGKZNBQMCI-UHFFFAOYSA-N 464.615 7.147 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CC[C@@H](C(C)(C)C)C2 2742054 DURKQWVLGSUJOT-LJQANCHMSA-N 498.648 7.153 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3ccc(C)cc3)cc2)sc(C)c1C 2888070 FHMVKNQCUVKHTI-KRWDZBQOSA-N 480.586 5.508 0 40 JKAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)C1 2999842 MNROJPQGPHYPNG-MXBOTTGLSA-N 466.625 6.498 0 40 JKAB COc1ccc(N2C(=O)[C@H](Oc3ccc(Cl)cc3Cl)[C@H]2c2ccc3c(c2)OCO3)cc1 3199471 YRNLFQGQUVCRGF-FGZHOGPDSA-N 458.297 5.266 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3nc4c(F)c(F)c(F)cc4s3)c3ccccc3n2)cc1 3216228 HERGZAWGMIEZMD-UHFFFAOYSA-N 465.456 6.190 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccccc1Sc1ccc(Cl)cc1 3283686 CHZPNVKBCOHADC-VGOFMYFVSA-N 489.927 6.288 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3ccc(F)cc3Cl)c2c1C 3303535 NEKGOMAJGOFHFT-UHFFFAOYSA-N 488.993 7.054 0 40 JKAB CCOc1ncccc1C(=O)O[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 3349126 XZDWVMWHYRKZNY-LJQANCHMSA-N 478.854 5.689 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)cc1 3359960 ZFPXXYOZWHZXCP-UHFFFAOYSA-N 486.309 6.369 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)c1C 3360787 ZZWSOLKOWGGOAU-UHFFFAOYSA-N 459.571 5.125 0 40 JKAB O=C(COC(=O)c1cccc(OC(F)F)c1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 3368868 YTBPIINOBBZPOC-UHFFFAOYSA-N 485.508 5.255 0 40 JKAB O=C(Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)Nc1cccc2ncccc12 3404553 XHMVJXDQECTSMS-UHFFFAOYSA-N 467.550 5.370 0 40 JKAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)c(Cl)cc2Cl)cc1 3458358 RDKSZCAIJHTJEB-UHFFFAOYSA-N 479.385 5.041 0 40 JKAB C[C@H]1CC[C@H]2C[C@H](C)CC[C@H]2N1C(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 3645080 BDLZVHHBUDLPDL-JIYIMXKPSA-N 489.607 6.169 0 40 JKAB Cc1cccc(OCC(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)c1C 3655533 LLVHCMKCAIBJMX-UHFFFAOYSA-N 478.342 6.061 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccccc4)c3c2N)c(C)c1 6195322 XBVQSEWNAFHJAJ-UHFFFAOYSA-N 484.024 7.735 0 40 JKAB Brc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(-c3ccccc3)cc2)cc1 8431599 NAFCGHQMVAHEHY-XTEPFMGCSA-N 481.393 7.358 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CNc3cccc(Br)c3)cc2)cc1 8723434 KLQPVYVZWBJWOV-UHFFFAOYSA-N 468.351 5.151 0 40 JKAB CCN1C(=O)c2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc2Oc2ccccc21 8961113 IKYJDGWONFHHML-UHFFFAOYSA-N 473.348 5.022 0 40 JKAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 8965997 IRGKQPUGUJFNBI-MUUNZHRXSA-N 481.577 5.397 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1CCN(Cc2cccc(Cl)c2)CC1 9063338 YWWAXROQDYDKMJ-UHFFFAOYSA-N 455.385 6.636 0 40 JKAB CSc1cccc(NC(=O)c2ccccc2SCC(=O)c2ccc(OC(F)F)cc2)c1 9119636 CFXKHSHDISCGGC-UHFFFAOYSA-N 459.539 6.237 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1 9216086 VFVWJSVGVUBFHE-BVRKHOPBSA-N 476.576 6.907 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(C)cc2)cc1 9309551 PHXUSRPHHDFDRA-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)cc1 9346352 PMBCFHZWFVFZTG-NSOVKSMOSA-N 496.567 5.215 0 40 JKAB CC(C)CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)c1 9409128 MZNGBUFRPAWSLM-MHZLTWQESA-N 477.605 5.568 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2cccc(O)c2)nnc1-c1ccc(Cl)cc1Cl 9426847 TYXDKPWLWXKOPP-UHFFFAOYSA-N 451.379 5.344 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c(ncn3nc(-c4cccs4)nc13)O2 9453737 PIQKJBZVPUHXKP-IBGZPJMESA-N 452.499 5.226 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nnc2-c2cccc(OC)c2)cc1 9562759 JDZYTCJKICCZNQ-UHFFFAOYSA-N 474.586 5.097 0 40 JKAB Cc1ccc(C2=NC3(CCC(C)CC3)N=C2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 9599368 UDPLXYCKVPBQCN-UHFFFAOYSA-N 463.603 5.246 0 40 JKAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1cccc(Cl)c1Cl 9632780 GURWQLLSWLGSJU-UHFFFAOYSA-N 467.312 5.037 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@@H](Sc1nnc(NC[C@H]2CCCO2)s1)c1ccccc1 9666806 HTNKDJOUALOMKN-IERDGZPVSA-N 450.589 5.327 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1C 9892766 FWJKATOKOGTQDP-LJQANCHMSA-N 453.550 5.415 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cccc(OCC(C)C)c4)cc3)nc2c1 10119790 QZYLSGMVJNYGSI-UHFFFAOYSA-N 493.401 7.107 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4ccccc4Br)ccc3o2)cc(OC)c1OC 10120161 INTLKJFFZUNRAO-UHFFFAOYSA-N 483.318 5.535 0 40 JKAB COCCc1ccc(-c2csc(NC(=O)CCc3ncc(-c4ccccc4F)o3)n2)cc1 10408455 DCSKRABSMUDCQM-UHFFFAOYSA-N 451.523 5.364 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)N(C)Cc2ccc(C(F)(F)F)cc2)sc2c1CC[C@H](C)C2 12548944 STEGQUGUEKRUIS-GJZGRUSLSA-N 482.568 5.527 0 40 JKAB c1ccc(-n2cc([C@@H]3Nc4ccccc4-c4nc5ccccc5n43)c(-c3ccc4c(c3)OCCO4)n2)cc1 12601331 AKIIIEATIDDUMB-WJOKGBTCSA-N 497.558 6.300 0 40 JKAB Cc1ccc(-n2c(SCCCC(=O)c3ccc(F)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 12621050 DAVXDJQEZQFIJW-UHFFFAOYSA-N 492.641 6.529 0 40 JKAB CCN(C(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1)c1cccc2ccccc12 12621374 GFYUAUYHZIJWQL-UHFFFAOYSA-N 480.593 5.498 0 40 JKAB Cc1nn(-c2ccccc2C(F)(F)F)c2nc(-c3ccco3)cc(C(=O)NCc3cccnc3)c12 12651117 BXFILIVJVXXTQQ-UHFFFAOYSA-N 477.446 5.333 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c3ccccc3n2)cc1OC 12657508 BRMXLFJDQCEFHB-KGVIQGDOSA-N 476.573 5.017 0 40 JKAB CCOc1cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OCC)c1OCC 12660048 GXSRKCRCMAEFTQ-UHFFFAOYSA-N 489.874 5.350 0 40 JKAB O=C(c1ccc2ccccc2n1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 12775964 NBGHSNRMJWPYSP-LJQANCHMSA-N 494.414 5.947 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)Cc1csc(-c2cccc(Br)c2)n1 12783600 LIBLGBNYZAJJAQ-UHFFFAOYSA-N 485.234 5.950 0 40 JKAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)N2CCCSc3ccccc32)c1 12796576 ARJBLCYRVPVGKY-UHFFFAOYSA-N 473.019 5.308 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CN(C)CC(=O)Nc4ccc(F)c(F)c4F)cc3)sc2c1 12820527 XBTLPAQYBZAOOI-UHFFFAOYSA-N 498.530 5.198 0 40 JKAB COc1ccccc1[C@@H]1CN2C(=O)N(Cc3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12877201 MPTSIRRPMCINFO-KMRXNPHXSA-N 451.526 5.002 0 40 JKAB biogenic COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)c2ccco2)cc1 13026498 FFIPALJBMXXACN-XMMPIXPASA-N 466.965 5.384 0 40 JKAB Cc1ccccc1N1CCN(c2nc(-c3cccnc3)nc3sc(C)c(-c4ccccc4)c23)CC1 13039771 WPAGZVSQRZFEGX-UHFFFAOYSA-N 477.637 6.364 0 40 JKAB C[C@H](NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1)c1ccc(-c2ccccc2)cc1 13117494 JGGUIZNBZGPWOU-KRWDZBQOSA-N 479.989 5.939 0 40 JKAB Cc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1NC(=O)c1ccco1 13145280 JOCSIFMMZAFXEZ-UHFFFAOYSA-N 486.549 5.787 0 40 JKAB CCCOP(=O)(OCCC)[C@@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1 13302249 TUAFMMJKSBFGJP-OAQYLSRUSA-N 474.321 6.234 0 40 JKAB COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2cc(C)ccc2C)c1C 13388552 JYAHHTFAXZMRBP-UHFFFAOYSA-N 480.630 5.867 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494460 HEDWBCYFDFWZTH-DEOSSOPVSA-N 488.636 5.049 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495136 JAVXMZIAHKRAPY-SANMLTNESA-N 486.620 5.100 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1OC 13498385 PCEDEMWEFXNEPN-AREMUKBSSA-N 478.614 5.141 0 40 JKAB Cc1cc2cc(CN(CCc3ccccc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498883 VBVHDZBPNNJTQJ-NDEPHWFRSA-N 498.675 5.689 0 40 JKAB CC[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713722 XLPHYKFGODUODO-QFIPXVFZSA-N 454.617 5.330 0 40 JKAB Cc1cc(C)nc(O[C@@H](C(=O)O)[C@@](SCc2ccccc2)(c2ccccc2)c2ccc(F)cc2)n1 13896227 GULRMEJABIDYNL-LBNVMWSVSA-N 488.584 5.942 0 40 JKAB COc1ccccc1NC(=O)c1cc(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc12 14250737 DMHWHIZWAKSUHN-UHFFFAOYSA-N 472.522 5.199 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1 14272566 XFVFCIAQLRAIRO-UHFFFAOYSA-N 456.929 7.098 0 40 JKAB CC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 14274538 QLNUEANVTKIHOS-DHZHZOJOSA-N 474.369 5.738 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)C(C)C)CC1 14291134 YSSGWNBBIWNZBB-UHFFFAOYSA-N 484.811 5.212 0 40 JKAB COc1ccc(NC(=O)c2nc(SCc3ccccc3Cl)ncc2Sc2ccccc2)cc1 15860698 ONIHCQRHANTYJC-UHFFFAOYSA-N 494.041 6.834 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1OC 15932275 PXBWOZAQIUKVDR-HYBUGGRVSA-N 465.347 5.709 0 40 JKAB CC(=O)Nc1ccc(C(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)Cc2ccco2)cc1 15998067 HYESOEWWMKGYNZ-UHFFFAOYSA-N 493.869 5.191 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 16035787 NJDLUIAOOMCSMQ-IRXDYDNUSA-N 486.615 5.246 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(C3CCCCC3)S(=O)(=O)c3ccccc3)ccc21 16162902 QBRRIUSVLJKNIP-UHFFFAOYSA-N 489.641 5.777 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccc(C(C)C)cc2)cc1 16309630 YOBLBHJTUTZRKC-UHFFFAOYSA-N 488.719 5.496 0 40 JKAB C[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 16322430 XVSSTDPSWXXBPZ-INIZCTEOSA-N 461.008 5.284 0 40 JKAB C[C@@H](OC(=O)CCCSc1nc2ccccc2s1)C(=O)Nc1ccc(Cl)cc1Cl 16681259 SDIGNKDCSCNYCW-GFCCVEGCSA-N 469.415 6.046 0 40 JKAB COC(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3Cl)n(-c3ccccc3)c2=S)cc1 16768813 DXJAXLHZMJSQNY-UHFFFAOYSA-N 478.961 5.149 0 40 JKAB COc1c(Br)cc(Br)cc1[C@@H]1NC(=O)c2c(sc3c2CC[C@@H](C)C3)N1 17083563 MSYVKVMJZDGBQO-VPTHRUTESA-N 486.229 5.261 0 40 JKAB COc1cccc([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)c1 18068431 HYGAUVLNAWWTMG-SJBKTWHCSA-N 469.324 5.053 0 40 JKAB CCn1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1cc(Cl)ccc1OC 19929405 NCXGLMPWEXQGRC-UHFFFAOYSA-N 462.362 5.623 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1cc(F)ccc1F 20011699 DGYJAPWXSCMFEG-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(CN2CCc3ccccc32)cc1 20043166 ICOGBQXUSAWQII-UHFFFAOYSA-N 461.565 5.432 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccc(OC)cc1 20044083 BZTVOATXFVCWNM-DEOSSOPVSA-N 484.643 5.123 0 40 JKAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)n(-c5ccccc5Cl)cnc4c23)CS1 20080287 CRRQXKVMQGBWRM-UHFFFAOYSA-N 499.061 5.053 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3ccc(Cl)cc3Cl)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449549 QTQWMESLJCOZLF-ZDUSSCGKSA-N 479.360 5.525 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20456833 XXFXEFFDNBVAAO-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB CC(C)C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1 20481067 KWJZAPWQQSHBGS-HSZRJFAPSA-N 463.043 5.422 0 40 JKAB O=C1C[C@H](c2ccc(Cl)cc2)Cc2nc3nc(SCc4ccc(Br)cc4)nn3cc21 20632626 OAGUHNWCTSPMDJ-OAHLLOKOSA-N 499.821 5.745 0 40 JKAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)Nc3cccc(Cl)c3Cl)ccc21 20765698 WXSFHWAHNWGXJZ-UHFFFAOYSA-N 461.370 5.387 0 40 JKAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 20767251 QFPPKRXCFHZBNC-UHFFFAOYSA-N 491.396 5.396 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(OCC(C)C)c2)CC1 21578178 UGOPRLVQOFMSMZ-UHFFFAOYSA-N 458.002 5.076 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)c3)oc2cc1C 21578942 TXTIYTMSMSHWRG-UHFFFAOYSA-N 484.408 6.854 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)oc2cc1C 21579004 NOHBBGVPJLJHEC-UHFFFAOYSA-N 459.527 5.276 0 40 JKAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1c(Cl)cccc1Cl 22111203 VMCXKWKUQNXJPJ-UHFFFAOYSA-N 488.400 5.641 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2cccc(Br)c2)cc1 22276303 GHOFUKSQFYHNRL-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 22429980 WZERYRFYSDVMTO-KRWDZBQOSA-N 477.413 5.375 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(CN2CCCc3ccccc32)cc1 22515739 JKOCTYLZPGOZNT-UHFFFAOYSA-N 475.592 5.822 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3cc(C)c(C)cc3C)cc2)c1 22536929 OYBPWFKTQJGJSS-QFIPXVFZSA-N 480.630 5.286 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3Cl)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 22574741 IQNNJIGHBUKITM-UHFFFAOYSA-N 464.949 6.203 0 40 JKAB CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)CSCc2ccc(F)cc2)sc1C 24773225 NETOEDAWOBYEGS-UHFFFAOYSA-N 472.607 5.276 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N1C 27023624 FNTLXZSLULURQJ-RUZDIDTESA-N 484.581 5.314 0 40 JKAB COc1ccccc1-c1nc(-c2cccc(NC(=O)c3ccc(Br)cc3)c2)no1 28221908 VPCUWFDIGIGBOH-UHFFFAOYSA-N 450.292 5.427 0 40 JKAB CCn1c(C)c(C(C)=O)c2cc(OC[C@H](O)Cn3cnc(-c4ccccc4)c3-c3ccccc3)ccc21 28296556 QGZPUCXDICPOKQ-RUZDIDTESA-N 493.607 6.143 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)ccc1NC(=O)c1cc2ccccc2o1 32115066 UOASPLDUJTYKDK-UHFFFAOYSA-N 498.391 6.427 0 40 JKAB Cc1ccccc1N1C(=O)/C(=C/c2ccc(OCc3c(C)noc3C)cc2)c2ccccc2C1=O 32534601 BFPHJBFQHUWGAS-PCLIKHOPSA-N 464.521 5.906 0 40 JKAB Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)Nc1ccccc1C(F)(F)F 32609885 IPHUSMIWGWCGSX-UHFFFAOYSA-N 473.282 6.506 0 40 JKAB CCn1nc(CC(=S)Nc2ccc(Cl)cc2)nc1Oc1ccc(Br)cc1 32615248 QMCUJSIJABCJHG-UHFFFAOYSA-N 451.777 5.488 0 40 JKAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Cl)cc3Cl)N(c3cc(Cl)cc(Cl)c3)[C@@H]2C1 32640547 RKSNBEWLLFDJIS-IAGOWNOFSA-N 496.268 5.575 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CSc3nnc(-c4ccccc4F)n3CC(C)C)c2)cs1 32668293 ZJHCFOYXNNMCIP-UHFFFAOYSA-N 481.622 5.903 0 40 JKAB COc1ccc(Br)c(C(=O)OCc2csc(N(C(C)=O)c3cccc(Cl)c3)n2)c1 32956582 IZYBJJFCMYQWMI-UHFFFAOYSA-N 495.782 5.609 0 40 JKAB Cc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCCCC4)ccc3n2)cc1 33087749 QMDFZQDPZUPOEK-UHFFFAOYSA-N 483.659 5.147 0 40 JKAB CCOC(=O)COc1cc(-c2ccccc2)nc2ccc(NC(=O)Nc3cc(F)ccc3F)cc12 33129242 ZUKZQLKARLJPFY-UHFFFAOYSA-N 477.467 5.766 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)sc2c1CCC2 33664144 IEPZBZVJIUOMLA-UHFFFAOYSA-N 468.600 5.417 0 40 JKAB Cc1cc(C)cc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc(C)cc4Cl)nc23)c1 35425416 FYCOFAOXOYHFKB-UHFFFAOYSA-N 487.947 5.054 0 40 JKAB CC[C@@H](C(=O)N[C@H](c1ccccc1)c1ccccc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 38756654 MXIGVWDTEVVQIT-BJKOFHAPSA-N 471.022 5.099 0 40 JKAB O=C(COc1ccc2ccccc2c1)NC1CCC(OC(=O)COc2ccc3ccccc3c2)CC1 40158817 OEMRLGOPEBPUAF-UHFFFAOYSA-N 483.564 5.421 0 40 JKAB CCCCOC(=O)c1ccc(Nc2c(C(=O)N3CCCCCC3)cnc3nc(C)ccc23)cc1 49004798 IFQPCPTUULSGDA-UHFFFAOYSA-N 460.578 5.655 0 40 JKAB CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(Cl)cc2)c1 57222894 LVLVXZKAXVYSLH-UHFFFAOYSA-N 477.992 5.091 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641854 AAYGXCDOKXESRU-HHHXNRCGSA-N 484.648 5.708 0 40 JKAB COc1cccc(/C=C/C(=O)Nc2c(C(F)(F)F)c(C)nn2-c2ccccc2)c1OC(F)F 58195679 MMJJCGVQWRWRSC-VAWYXSNFSA-N 467.394 5.461 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2nc(-c3ccc([C@H](C)NC(C)=O)cc3)cs2)cc1 59368017 JYRDJVRVAQUPDA-LSDHHAIUSA-N 455.605 5.135 0 40 JKAB CC1=C[C@@H](CNC(=O)CC2(CC(=O)O)CCCC2)[C@H](C(C)C)C[C@H]1Cc1nc2cccc(C)c2[nH]1 72321020 DRHJUAFANPMVHU-VABKMULXSA-N 479.665 5.810 0 40 JKAB biogenic,in-vitro O=C(c1ccc(Cl)cc1Cl)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 84383749 IHOIFNZBCUNNSJ-ATDUGNNBSA-N 497.372 7.708 0 40 JKAB CCOc1ccc([C@H]2CC(c3c(-c4ccc(Cl)cc4)c4ccccc4[nH]c3=O)=NN2C(C)=O)cc1 95945124 MSYIBNUJAGTWMZ-RUZDIDTESA-N 485.971 5.945 0 40 JKAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2Sc2cccc(O)c2)CC1 96246954 XXLNTABDTBBWQE-UHFFFAOYSA-N 472.532 5.520 0 40 JKAB C[C@@H](NC(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)c1ccccc1 101191743 SSJBPYBBMIVHEH-OSAQELSMSA-N 499.356 5.858 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(N(CC)CC)cc3)CC(O)=C2[C@H]1c1ccccc1 102537978 ZJWFJRYSPRAWTE-GPNASLBKSA-N 493.651 7.493 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 103139075 SDHNIHXSCMJKIE-SSZFMOIBSA-N 488.927 5.772 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104303463 DGNLCZITFRQYEH-NVIQENEESA-N 480.389 5.291 0 40 JKAB CCCOc1c(Br)cc(CNc2ccc(Cl)cc2Cl)cc1Br 106965197 WQCASMQFEVZIKL-UHFFFAOYSA-N 468.016 6.919 0 40 JKAB O=c1/c(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)sc2nc3ccccc3n12 107544845 RJYXKBPGGFOBPZ-MTJSOVHGSA-N 497.801 5.452 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 222695962 FDDKSSLOHSLWJQ-NRFANRHFSA-N 495.447 5.275 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222741413 HICPQJPIVFURFS-HHHXNRCGSA-N 490.619 5.234 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 223126231 TUXVBPICFTXNPA-FGZHOGPDSA-N 460.593 5.680 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 223272145 BYDYSFUFGCCPDP-SANMLTNESA-N 495.088 5.658 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2cc(Cl)ccc2OCc2ccccc2)cc1C(C)C 223355239 DSDCNRJLJRCZBP-IBGZPJMESA-N 451.994 6.850 0 40 JKAB O=C(NCCC1=CCCCC1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223355637 PFLXETUMKXSRMK-HKBQPEDESA-N 480.652 6.396 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223400077 RSQWIAXYAYNWIP-UIOOFZCWSA-N 455.583 5.913 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)cc1 223430381 HAFLYLIACQNYOY-FTJBHMTQSA-N 454.599 5.362 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 223441206 HDRTUGYOUNUSLV-CLJLJLNGSA-N 499.592 5.530 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 223639085 KZSNEHKJPSGAAJ-KDYSTLNUSA-N 493.047 5.446 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 223677547 NOZWXZFQDOCUCO-QFIPXVFZSA-N 495.516 5.991 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C(=O)OC)cc1 223840614 MICCNXKBCRHOIL-IZZNHLLZSA-N 498.608 5.235 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223888939 URBLDRUPCLSSAO-RPBOFIJWSA-N 492.023 5.908 0 40 JKAB Cc1ccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1C 224001541 JLUVDWITHNHQFG-GOSISDBHSA-N 461.433 5.629 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1C 224026487 GXZJADUXCHKUMM-CLJLJLNGSA-N 468.582 5.395 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 224043357 TUTZRRPVMCXKMT-NRFANRHFSA-N 477.048 6.194 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224075886 SWLZEUNMDDZVEN-INIZCTEOSA-N 463.405 5.021 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)o1 224116267 ISCRBCDLJPSSQU-USAPXKEJSA-N 481.065 6.296 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)o1 224189941 KAPSCCIZRAPYIP-RPWUZVMVSA-N 455.539 5.305 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1cc(C)cc(C)c1 224536507 BGAMFNUGMBUMBB-UHFFFAOYSA-N 474.601 5.252 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 224563408 AJNYJQWGLPKKBK-VWLOTQADSA-N 468.663 5.103 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 224579924 HMLTYJUNLKFFTM-ZEQRLZLVSA-N 494.041 6.665 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224758247 VIMCXTKEABNDLL-MUUNZHRXSA-N 486.656 5.528 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224779718 WPTPPWOWJLWMMX-UHFFFAOYSA-N 472.994 5.038 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)ccc1Cl 224785971 CBRCGZGHOLVXSU-MHZLTWQESA-N 493.047 5.500 0 40 JKAB CCOc1ccc(C(=O)Nc2c(C)cccc2CC)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224800388 YIGVQUVZTGLDII-UHFFFAOYSA-N 484.593 5.314 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224811490 JWTAFQRNLDMLTE-MUUNZHRXSA-N 456.630 5.319 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224836551 ZZDQYPKBECQGMS-MUUNZHRXSA-N 472.629 5.155 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 224867139 PCXMAUFGMILHJK-HSZRJFAPSA-N 479.448 5.569 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1F 224911650 GYWSPJVUMRSLIQ-BJKOFHAPSA-N 498.410 7.273 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224977260 VBSPIMIYTHMQEQ-IRXDYDNUSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225147712 SWWFZGVHKPJTAX-MHZLTWQESA-N 497.123 6.826 0 40 JKAB S=C(NCc1ccc(Cl)cc1Cl)Nc1cccnc1Sc1ccc(Cl)cc1 225190741 YSNXCNNMSBOLET-UHFFFAOYSA-N 454.835 6.680 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 225539067 HPJZGSIXJKJIFU-MUUNZHRXSA-N 470.657 5.611 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 225607308 IFBMCMXROXSTJQ-KRWDZBQOSA-N 451.394 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225613103 IFGZKWLJKYCUCJ-BTYIYWSLSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 225638731 PWJNUTDMCLOXAY-HTAPYJJXSA-N 465.034 5.434 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 225670160 ZUJLKTHWYVSNEQ-HTAPYJJXSA-N 481.489 6.198 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1 225690789 RUBJHXBRDIRPMC-KAYWLYCHSA-N 487.673 5.698 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C 225711469 CZDHTLRQUVNZLL-LJQANCHMSA-N 491.495 5.180 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccc4ccccc4c3)ccc2n1Cc1ccccc1Cl 225797116 YTWGAJWDAHPLTN-UHFFFAOYSA-N 480.998 5.719 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 226405352 UTDUNZNSGCGVMQ-NSWATTKLSA-N 484.596 5.158 0 40 JKAB C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C 252515736 NBGQZFQREPIKMG-SKZLONOZSA-N 456.711 7.090 0 40 JKAB biogenic,in-vitro CC(C)(C)C(=O)N[C@@H](C[C@@H]1CCCCN1C(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1 257273277 NFXQTCWBVNMNOH-UWJYYQICSA-N 462.421 5.677 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1cccc(N2CCCCS2(=O)=O)c1 257291352 QGPHMTYJTXOPKR-UHFFFAOYSA-N 498.029 5.799 0 40 JKAB Cc1ccc(C(C)C)cc1OCCNc1ncc(C(=O)O)c(COc2ccc3c(c2)CCCC3)n1 257303860 SJBBZYJUSVQNHH-UHFFFAOYSA-N 475.589 5.555 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C)CCC=C(C)C)[C@@]1(C)CC3 257389094 BQPPJGMMIYJVBR-JJDQYRPDSA-N 468.766 9.050 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cccn3-c3cccc(Br)c3)N21 260786576 YHYCIEJFNGMAJJ-HBGVWJBISA-N 453.409 5.614 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccc(F)cc2)cc1 408542782 AKYGNAZEDGFFGV-UHFFFAOYSA-N 476.957 5.020 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408544955 JUXXQINKQCKYJF-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB Cc1ccc(Cl)cc1NCc1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)c1 408556732 LHCBTMUKHDDVQG-UHFFFAOYSA-N 484.210 7.238 0 40 JKAB COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1F 408559404 VLVURWNCZWCWSN-HSZRJFAPSA-N 478.372 6.499 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1S(=O)(=O)Nc1cccc(C)c1C 408611132 RYQBJBUWLSAHMC-UHFFFAOYSA-N 493.629 5.193 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Cl)c1Cl)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 408618011 BSGNLJXBEBMIHC-CWGXUGAXSA-N 472.371 6.417 0 40 JKAB CCOC(=O)Cn1c(C)c(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)c2ccccc21 408632928 HQZNBLAKTHAALK-NDENLUEZSA-N 497.960 5.434 0 40 JKAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408643459 PMUKCGUVLIVJEZ-MJGOQNOKSA-N 479.374 5.790 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccc(C)c(C)c5)cc4)cc3)C(=O)[C@@H]2C1 408676886 DMIHVEHYPCWJMB-KAYWLYCHSA-N 480.564 6.194 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703812 HMGHRXOWDLMLSH-RUZDIDTESA-N 479.989 5.325 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1cc(-c2ccc3ccccc3c2)n(-c2ccccc2)n1 408727236 VIASOMKRKFSPAE-UHFFFAOYSA-N 458.348 7.252 0 40 JKAB COc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1 408849587 ZJNBDJFUTNVUJM-UDWIEESQSA-N 468.292 5.566 0 40 JKAB O=C(O)c1ccc(COc2c(Cl)cc(/C=C3/NC(=O)N(c4ccccc4)C3=O)cc2Cl)cc1 409020042 LQGAZEQIRIBLQQ-UDWIEESQSA-N 483.307 5.368 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)NC2CCCCC2)c1C 409110289 BANXEJHJOYXZHI-UHFFFAOYSA-N 483.417 5.855 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3)C2=O)c1 409156210 MWAVNXWQRKTWLH-OEAKJJBVSA-N 490.606 5.663 0 40 JKAB Clc1ccccc1NCc1cc(Br)ccc1OCc1ccc(Br)cc1 409181962 HDCUUIUYMGYCMH-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB CCCCCN1C(=O)S/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 409203304 WHPPHJVCOUJLPU-NDENLUEZSA-N 450.387 6.799 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)cc2Cl)N[C@@H]1c1ccccc1OCC 409336795 QILGVDQOTMFVTD-OAQYLSRUSA-N 479.429 6.163 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2cccc(Cl)c2)c1 409378628 QNYGXWIJPQLZEF-JOCHJYFZSA-N 483.977 5.125 0 40 JKAB O=C1S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C(=O)N1Cc1ccc(Cl)cc1 409386212 LRRIOMSDPUKKBW-BNCCVWRVSA-N 466.729 5.990 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)Nc1ccc(Br)cc1C)CC2 642427817 FFRYPXVYUNXBRX-QFIPXVFZSA-N 487.419 6.016 0 40 JKAB Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)CN(CCCc1ccccc1)CCOCCO2 643565683 HJVXAGUSQSZJTJ-UHFFFAOYSA-N 496.651 6.393 0 40 JKAB CCOc1ccc(CNC(=O)c2ccc3c(c2)CN(CC(C)C)CCCCCCCN3C(C)=O)cc1 643573794 WXXFOPMNEMUAOQ-UHFFFAOYSA-N 493.692 5.790 0 40 JKAB Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4CCCCN4C(=O)OC(C)(C)C)CC3)n2)s1 2037835880 FJANVQHRYJADEK-FQEVSTJZSA-N 485.654 5.086 0 40 JKAB COc1ccc(C(=O)Nc2ccc(-c3noc(-c4ccccc4Br)n3)cc2)cc1 623073 DWESQFYJYSSQOM-UHFFFAOYSA-N 450.292 5.427 0 40 JKAB C[C@H]1CCCCN1C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865823 QOWDZCORUJVAOD-DMDPSCGWSA-N 477.350 5.382 0 40 JKAB CN(Cc1ccccc1)C(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 867024 MBHRUCZQSITTKU-DLBZAZTESA-N 483.321 6.122 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)cc1 873894 LSQZYBVFIHRLAL-UHFFFAOYSA-N 490.610 5.324 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2C2CCCCC2)cc1 876386 MCWYDHSQUQDKQX-UHFFFAOYSA-N 452.580 5.063 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 883268 YCYWJFNJMWIDPW-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)c(C)c3)n2-c2ccccc2)cc1 906710 FJJKMKLWWZEPOZ-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)NC1CCCCC1 916369 ZZXOYCDKYMAFDK-UHFFFAOYSA-N 471.026 5.100 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccc(OC)cc2)cc1 917742 KRDHVTFTUZVDBI-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB COc1cccc(C(=O)CN2C(=O)CN=C(c3cccc(C)c3)c3c2sc2c3CCCC2)c1 930382 HTQRDJIPYPAZOV-UHFFFAOYSA-N 458.583 5.011 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C)c1C)C2=O 950558 VKZRTRBYVJXISH-UHFFFAOYSA-N 484.552 5.024 0 40 JKAB CC(=O)N1c2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O[C@@H]1c1ccc(C)o1 1007438 CSVWPTRCZREURZ-HSZRJFAPSA-N 478.961 5.830 0 40 JKAB Cc1nc2ccccn2c1-c1csc(Nc2ccc(Br)cc2Br)n1 1025798 JYWBRCFBCHJRQD-UHFFFAOYSA-N 464.186 6.035 0 40 JKAB CCCC(=O)N1CCc2cc(-c3csc(NC(=O)c4ccccc4-c4ccccc4)n3)ccc21 1365757 XLMANSBGYKTKRL-UHFFFAOYSA-N 467.594 6.419 0 40 JKAB CC(=O)Oc1cc(-c2cc(OC(C)=O)c(OC(C)=O)c3ccccc23)c2ccccc2c1OC(C)=O 1593920 VTTKKLWKTBQZKA-UHFFFAOYSA-N 486.476 5.361 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccccc1)c1ccc(OC(C)C)cc1)Cc1ccc(Cl)cc1 1800301 PKQWQRGGOVHVTL-MHZLTWQESA-N 450.022 7.088 0 40 JKAB biogenic CC(C)(C)c1ccc(Oc2c(C(F)(F)F)oc3cc(OS(C)(=O)=O)ccc3c2=O)cc1 1807483 YGOLHFOHMNAAIE-UHFFFAOYSA-N 456.438 5.240 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1ncnc2sc3c(c12)CC[C@H](C)C3 1913469 AAUIRQVCMBLUNL-INIZCTEOSA-N 453.677 6.794 0 40 JKAB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)ccc1OCc1ccc(F)cc1 2177238 VAWSFWISSUOUGR-GDLZYMKVSA-N 482.555 6.883 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)C2=NC3=C(CCc4ccccc43)[C@H](c3cccs3)N12 2181256 ZUFWWKPPPLXNFT-HSZRJFAPSA-N 454.555 5.215 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)n2nc(SC)nc2N3)cc1 2253882 RJBADEQSUJZXML-RPWUZVMVSA-N 472.545 5.708 0 40 JKAB Cc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2343551 CIQSBQNEHALDTN-LJQANCHMSA-N 481.371 5.687 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(N)=C(C(=O)OCC)[C@@H]1c1ccc(Cl)cc1 2384369 QAIYMFZZYMPHLP-HXUWFJFHSA-N 475.372 5.168 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(Br)c1)N(CCCOC(C)C)C3=O 2400283 VFLQXULFWCMGCI-JOCHJYFZSA-N 484.390 5.533 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Br)cc2)N1c1ccc(Cl)cn1 2404581 UOKQWHSLPBXAEO-IBGZPJMESA-N 467.706 5.354 0 40 JKAB COC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccccc4Cl)ccc3c2=O)cc1 2417880 HQXRTPKEFRSLDV-UHFFFAOYSA-N 450.874 5.913 0 40 JKAB biogenic CCCSc1nc(N2CCC(Cc3ccccc3)CC2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2421190 PGTWTYNODYTPFU-MHZLTWQESA-N 481.731 6.894 0 40 JKAB COc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nnc2-c2cccc(C)c2)cc1 2452800 CTOVTSOMNIKKTB-UHFFFAOYSA-N 455.505 6.562 0 40 JKAB CCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)csc1NC(=O)c1ccc(C(C)(C)C)cc1 2680187 JISQJSRQVIJLDX-UHFFFAOYSA-N 497.613 6.167 0 40 JKAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(-c2ccccc2Cl)noc1C 2767772 LZUGHTDWFDMFIH-UHFFFAOYSA-N 452.919 6.071 0 40 JKAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1 3226567 REVLBCBYVVRJFV-INIZCTEOSA-N 493.585 5.341 0 40 JKAB Cc1ccc(C)c(-n2c(SCCOc3ccccc3C)nnc2-c2ccccc2Cl)c1 3302820 VELCEDUJGRUJLN-UHFFFAOYSA-N 450.007 6.684 0 40 JKAB CCCCN(C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1nc(-c2ccc(F)cc2)cs1 3345174 UCZWDDRHWVDPQY-UHFFFAOYSA-N 498.545 8.082 0 40 JKAB Clc1ccc2c(c1)/[N+](=[N+]1/c3ccccc3Sc3ccc(Cl)cc31)c1ccccc1S2 5567599 JKOQVZRXNKLISL-DQSJHHFOSA-N 465.430 8.744 0 40 JKAB O=C(COc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1)Nc1cccc(C(F)(F)F)c1 8426513 MCDQSDGEJKDLPR-BKUYFWCQSA-N 466.415 5.067 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 8426751 AHPPKNAARAHSEJ-FYYLOGMGSA-N 488.212 7.307 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2)cc1C 8766980 MDBXRWRZKFPSNX-INIZCTEOSA-N 469.632 5.100 0 40 JKAB COc1ccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(C)ccc4[nH]c3=O)=NN2C(C)=O)cc1OC 8774956 XLPRWOGHQQVYQR-DEOSSOPVSA-N 481.552 5.218 0 40 JKAB Cc1ccccc1OCc1c(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)oc2ccccc12 8818910 HUSJFRANANVQPY-UHFFFAOYSA-N 488.996 7.273 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2ccc(C)c(C)c2)cc1 8829271 JAQYNVVDJBNMGX-SANMLTNESA-N 460.574 5.660 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)c1cccc2ccccc12 8831245 ZTCMTFNGPWYASI-UHFFFAOYSA-N 455.518 5.148 0 40 JKAB O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccccc1Br 8831887 XSIDNFANCLVRKP-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2c(C)c(C)cc(C)c2C)CC1=O 8871292 VICJEGPPNUJKEM-QHCPKHFHSA-N 467.613 6.237 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9008136 LQFNSJNCGZXHES-YTMVLYRLSA-N 491.031 7.550 0 40 JKAB O=c1nc(SCc2ccccc2)[nH]c2sc3c(c12)C[C@@H](c1ccccc1)S[C@H]3c1ccccc1 9042969 RLGMUXKQZXRUKZ-UPVQGACJSA-N 498.698 7.397 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(c1ccc(Br)cc1)C3 9153845 OIVWBYPQGYHUJB-UHFFFAOYSA-N 462.343 5.811 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccc(OC)cc2)cc1 9184871 GLYBTCBCHIMXHR-RUZDIDTESA-N 486.531 6.248 0 40 JKAB Cc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)c1C 9238133 HVNFBUJDVSBNHO-FGZHOGPDSA-N 476.005 5.613 0 40 JKAB Cc1nn2c(N3CCN(c4ccccc4)CC3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 9293208 XPGVEVOCZCHGDG-UHFFFAOYSA-N 460.025 5.982 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccccc2)cc1 9308884 VGJRVGNWOYPXQS-UHFFFAOYSA-N 468.453 7.831 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccc(Cl)cc2)cc1 9309496 OGQFQPPJKLALQV-UHFFFAOYSA-N 485.012 6.780 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1cccnc1 9336203 RHLOLWASVFXVSM-RBUKOAKNSA-N 455.587 5.096 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)c3cccs3)cc2)cc1 9371727 BFRVKNRAMHBFGT-UHFFFAOYSA-N 453.516 5.084 0 40 JKAB Cc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2cc1C 9388621 NPUPJLKPVCQOSE-UHFFFAOYSA-N 477.611 5.307 0 40 JKAB CCOCCSc1nnc(COc2ccc(Br)cc2)n1-c1ccc(OCC)cc1 9491760 OANZPZHRLWHOMD-UHFFFAOYSA-N 478.412 5.136 0 40 JKAB COc1ccc(-c2nc(CSc3nc(C(F)(F)F)nc4ccccc34)cs2)cc1OC 9515244 IONOKGFARDXHCV-UHFFFAOYSA-N 463.506 6.082 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N[C@@H]1CCSc2ccc(F)cc21 9605588 NRNLSQCURBQMQX-LJQANCHMSA-N 480.590 5.171 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccco2)c1C 9634592 SFZAPRRXMRDHFH-QGZVFWFLSA-N 478.574 5.072 0 40 JKAB CCS(=O)(=O)c1ccccc1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2 9707693 VIQANHGWOWPWIL-UHFFFAOYSA-N 482.652 5.950 0 40 JKAB Cc1cc(F)ccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CCC(C)C 9751454 YRRNVDCVIURSRU-UHFFFAOYSA-N 453.539 5.367 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)o1 9781485 OQPXWXBABAHQIW-NSHDSACASA-N 474.514 5.266 0 40 JKAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCCc2ccccc2)cc1 9805485 ARRBLYCKDBHYJW-VWLOTQADSA-N 487.625 5.049 0 40 JKAB CCOc1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1S(=O)(=O)N(CC)CC 9822940 IALFUPOBCLYFKB-UHFFFAOYSA-N 485.002 5.375 0 40 JKAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 9851260 QTINOOSIEFFSAP-UHFFFAOYSA-N 470.520 5.792 0 40 JKAB Fc1ccc(N2CCN(c3nc4c(-c5cccc(F)c5)nnn4c4ccc(Cl)cc34)CC2)cc1 9858880 GMIUFSRAQZMLLC-UHFFFAOYSA-N 476.918 5.203 0 40 JKAB CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)Sc1nnc(-c2ccco2)n1C1CCCCC1 10015295 YPWCHQVXTKKONA-SFHVURJKSA-N 495.649 5.183 0 40 JKAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1 10059451 KACQKMHTJWWEAE-UHFFFAOYSA-N 462.962 5.521 0 40 JKAB O=C1CCc2cc(-c3csc(NC(=O)c4ccc(-n5cnc6ccccc65)cc4)n3)ccc2N1 10556375 DXSMYUKZPWJQFM-UHFFFAOYSA-N 465.538 5.286 0 40 JKAB COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3Cl)C2)cc1OC 11847439 MCVBZJHQXMSROH-QFIPXVFZSA-N 470.978 5.206 0 40 JKAB Cc1cccc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c1 11855406 MNSKRUMUUXICCU-UHFFFAOYSA-N 481.581 5.144 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(C(C)C)cc2)cc1 12193946 HWFOQFCNLHAWOX-AHWVRZQESA-N 451.397 7.668 0 40 JKAB CC(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1 12285276 YDODKYZHBNYAIH-AREMUKBSSA-N 468.380 6.124 0 40 JKAB CC[C@@H](C)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 12477137 CTXKGIAQTJJZLE-LYZGTLIUSA-N 489.685 6.423 0 40 JKAB COc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Br)cc32)cc1OC 12486228 AUWGEMVMBXOHPI-UHFFFAOYSA-N 470.754 5.554 0 40 JKAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)cc2)n1 12532816 IQDBSIGPXDVLGN-UHFFFAOYSA-N 492.000 6.089 0 40 JKAB Brc1cccc(OCCSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)c1 12546332 LOKPVFGEZZGVEO-UHFFFAOYSA-N 463.447 6.800 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N(C)[C@@H](C)c3nc4ccccc4s3)c2)c1 12605629 ZWIWHYCDROWGNR-KRWDZBQOSA-N 465.600 5.239 0 40 JKAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCCC[C@@H]1c1nc2ccccc2s1 12680513 FGEUUEOBGVRGJP-GOSISDBHSA-N 452.967 5.686 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F 12694011 IWJRZORJXDFSBI-INIZCTEOSA-N 462.525 5.282 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12764649 ZMSWXABSMNDGIQ-HNNXBMFYSA-N 486.018 5.584 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 12790515 GOWXEEKEQDFOAO-PDGQHHTCSA-N 493.367 5.608 0 40 JKAB Cn1cnnc1Sc1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1 12791379 SARQTIFBKFAGAF-SFQUDFHCSA-N 492.608 5.530 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1)c1c(C)cccc1C 12909578 MVKAJYFQAXUCIF-UHFFFAOYSA-N 480.571 5.516 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4nc(C(C)(C)C)cs4)n12)CC[C@H](C)C3 13499740 XFOWVWZMJKKMIX-NSHDSACASA-N 486.692 5.257 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(Cc1cccs1)C(=O)c1ccccn1 13502117 JLKCCZQOMYUOEY-HSZRJFAPSA-N 451.567 5.115 0 40 JKAB Cc1ccc(N(C(=O)C2=Cc3ccccc3OC2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 13503366 IJMVDQNUNOANKH-GDLZYMKVSA-N 498.598 6.133 0 40 JKAB Cc1nc2cc(N3CCCCC3)c(NC(=O)C3CCCCC3)cc2c(=O)n1Cc1ccc(Cl)cc1 13511526 LTCRBQXJKRPWHH-UHFFFAOYSA-N 493.051 5.916 0 40 JKAB Cc1cccc(-c2cc3nc4c(c(N5CCN(c6cc(C)ccc6C)CC5)n3n2)CCCC4)c1 13562803 CUNAIMNGFDAWJQ-UHFFFAOYSA-N 451.618 5.527 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc2c(=O)c(-c3ccc(OC)cc3)c(C)oc2c1 13569105 NTYKPNQBCAYJKV-UHFFFAOYSA-N 457.526 5.665 0 40 JKAB Cc1nn2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)nnc2c1-c1cccc2ccccc12 13635707 UAOQXZZVNXZCQI-UHFFFAOYSA-N 485.547 6.606 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2)cc1 13676444 HNZMGKGMKMWKCZ-FQEVSTJZSA-N 464.631 5.609 0 40 JKAB CCCOc1ccc([C@H]2SCC(O)=Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 13805131 ZNMLVQUTTHAIGX-AREMUKBSSA-N 455.583 6.752 0 40 JKAB c1ccc2c(c1)CCC[C@H]2N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccncc3)=NN12 13811003 XVPXUUXMIRFENY-KAYWLYCHSA-N 450.586 5.495 0 40 JKAB COc1ccccc1C(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 13940651 YZVVFZLSADECLG-RMHDXQIKSA-N 491.418 7.439 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2 13946227 LQZDLEGIZMWMII-UHFFFAOYSA-N 451.592 5.260 0 40 JKAB O=c1[nH]c(CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)nc2ccc(Cl)cc12 14131134 HBMCTCPHETYAFP-UHFFFAOYSA-N 494.407 5.694 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 14279383 UXCWRUOFNOKVRW-UHFFFAOYSA-N 499.998 5.717 0 40 JKAB CCc1ccc2c(CSc3nc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)[nH]3)cc(=O)oc2c1 14358097 ZRBKACZIMZHTPH-UHFFFAOYSA-N 466.606 7.322 0 40 JKAB CC1=CC(C)(C)N2C(=O)[C@]3(SCC(=O)N3c3ccc(Oc4ccccc4)cc3)c3cc(C)cc1c32 14671891 RNWIGWLPTXLSHN-GDLZYMKVSA-N 482.605 6.262 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 15421917 JAYMPWNWIBOSMF-UHFFFAOYSA-N 456.951 5.169 0 40 JKAB COc1cc(C(=O)OCC(=O)N2[C@H](C)CCC[C@H]2C)ccc1OCc1ccc(Cl)cc1Cl 15913605 MMOZPWGOBNNEBL-HZPDHXFCSA-N 480.388 5.527 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 19856327 DYRUGMSVAAKPHN-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 20020010 MCLYOIDMKJOYIG-IBGZPJMESA-N 484.643 5.082 0 40 JKAB CC(C)(C)n1nnnc1[C@@H](c1cccs1)N(Cc1cccnc1)Cc1ccccc1Cl 20098699 BHRDJGZWRNNORC-OAQYLSRUSA-N 453.015 5.330 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 20152201 CDCCYTRIKQXFLH-UHFFFAOYSA-N 458.539 5.241 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 20234478 PSVQMLWSHDUQMH-UHFFFAOYSA-N 497.060 5.325 0 40 JKAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 20461765 GYXGXYBUPBMEGY-SQHAQQRYSA-N 477.029 5.922 0 40 JKAB COc1ccc(-n2c([C@H](C)N3CCCCC3)nn(CN3CCC[C@@H](C(F)(F)F)C3)c2=S)cc1 23841803 FDQSSOVAESQTPK-ZWKOTPCHSA-N 483.604 5.191 0 40 JKAB CCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)Cc1nnc(-c2ccco2)o1 32665037 CQSUULOAAPYIDW-KRWDZBQOSA-N 481.603 5.043 0 40 JKAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N[C@@H](C)C(=O)Nc1ccc(Cl)cc1 32925015 KSOMVKLSZCQNJP-ZDUSSCGKSA-N 464.374 5.094 0 40 JKAB COc1cc(/C=C2/SC(Nc3ccc(Cl)cc3)=NC2=O)ccc1OCc1ccccc1Cl 33828382 JTBFKQNDMRREAR-LPYMAVHISA-N 485.392 6.663 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(F)cc1 35126232 RSHQGAHWVUQTGM-UHFFFAOYSA-N 452.894 5.379 0 40 JKAB Cc1ccccc1NC(=O)N1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1 38536140 KXVXFZHJJNLROG-UHFFFAOYSA-N 454.574 5.868 0 40 JKAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N(C)CCCc1cc(-c2ccc(F)cc2)n(C)n1 40155674 RDXCBLKKYPEHOU-NRFANRHFSA-N 470.592 5.785 0 40 JKAB Cc1cc(O[C@H](C)C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc(C)c1Cl 44902280 DKQQYLKKLMYEJS-LJQANCHMSA-N 464.005 6.891 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3sc4c(c3C(N)=O)CCC4)o2)cc1Cl 57316637 FIGPGTHWOBJUSZ-CSKARUKUSA-N 486.018 5.084 0 40 JKAB CCc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccc(C)cn2)cc1 67294749 KZSLFGHWZYNKJI-PNHLSOANSA-N 462.347 5.946 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1cccc(I)c1 72229864 QCOHYUQHZHJDEY-LJQANCHMSA-N 463.702 5.279 0 40 JKAB COC(=O)C[C@H](c1ccc(Cl)c(Cl)c1)c1oc(CSc2ccc(F)cc2)cc(=O)c1O 96335894 HKXAAEOGCJCZFP-MRXNPFEDSA-N 483.344 5.779 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccccc1C 100032633 MQRZTVXEJZXIIN-NYULUDCUSA-N 471.557 5.255 0 40 JKAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2 100908674 TYWZRLHHHOWDNX-ZJOUEHCJSA-N 492.366 5.097 0 40 JKAB O=C(COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]3CC[C@H](C3)[C@@H]21)Nc1ccc(Cl)cc1 100972417 BWWBGYHILIMMNK-NLQHBSESSA-N 499.057 5.760 0 40 JKAB Fc1ccc(Br)cc1[C@H]1C=C(c2ccc(Br)cc2)Nc2nc3ccccc3n21 101070052 MUQKVJMLXYIMLU-OAQYLSRUSA-N 499.181 6.756 0 40 JKAB C[C@H](Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)C(=O)N1[C@@H](C)CCC[C@@H]1C 108940501 OLAQWNMWPWXITQ-AVGNSLFASA-N 460.547 5.450 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)NCCCS5 118936245 AYEFUMBGNDUPHC-HGSXNVKYSA-N 459.828 8.531 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2ccc(Cl)cc2C)cc1 165960083 ZKHAMLTWUWLJGL-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1O[C@@H](C)CC 214802621 PLISTHKYDVLNLB-OMBDHMDGSA-N 480.413 6.806 0 40 JKAB COc1ccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 223063606 LARPQGDLBLNRPT-MRXNPFEDSA-N 481.033 5.053 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 223088313 OGJCTXZSJMGRRX-IAGOWNOFSA-N 451.007 5.044 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 223191559 CQFJEXXDGXWHDX-HXUWFJFHSA-N 453.435 5.419 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223266484 QTETYEXTHDVIPG-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 223369266 LIBWQXQEFAFFHB-VWLOTQADSA-N 480.630 5.083 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccccc1 223400932 PKMPZFZWPVOHSX-BJKOFHAPSA-N 480.420 6.821 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223437469 CYKXLTNXDUHEDG-NRFANRHFSA-N 462.993 5.197 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 223774566 CTSOBQKXTPMHPW-RPWUZVMVSA-N 494.041 6.665 0 40 JKAB COC(=O)c1ccc(N/C(=C(/Nc2ccc(C(=O)OC)cc2O)c2ccccc2)c2ccccc2)cc1 223811883 XJBLCJWVKHIJBV-BYYHNAKLSA-N 494.547 6.015 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 224094626 BDAMYDUXPGVGGI-SANMLTNESA-N 463.021 5.357 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccccc1C(C)(C)C 224171325 SKULSCVTQWEOEC-UHFFFAOYSA-N 495.619 7.403 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1C 224261941 GGCZAXSPJBJODC-LOSJGSFVSA-N 493.463 6.973 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224312182 SVLDHJNOKTZBNA-MRXNPFEDSA-N 485.452 5.555 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1 224442277 ALZSRUSOGQRKIP-RPBOFIJWSA-N 458.562 5.587 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccc(OC)cc1 224602569 WWEIIZSNNZTEOB-UHFFFAOYSA-N 480.992 5.289 0 40 JKAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224628695 CFQUYMDMVULPTA-OAQYLSRUSA-N 467.462 5.213 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224630352 ZGSFWCIZXHDLCL-SANMLTNESA-N 464.650 5.272 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 224716249 GCXMYAUSSGYAHJ-SFHVURJKSA-N 484.584 5.618 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224790757 XOXAYIWCDGBXCM-NDEPHWFRSA-N 454.614 5.236 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n(-c2ccccc2)c1C 224885953 CCNADLNGJALQDX-FTJBHMTQSA-N 489.044 6.334 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 224926052 GXBVDNDQHRNFHQ-SANMLTNESA-N 497.466 6.091 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 224926113 HUOBGDGSWWTNBS-QGZVFWFLSA-N 485.477 5.906 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225084048 PRTCKSAMNQTWLF-FCHUYYIVSA-N 485.628 5.221 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)cc1C 225164520 ANPLTBFTLHOYEO-SXOMAYOGSA-N 487.673 6.222 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225191727 YUEBFMALNNIFHQ-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 225198060 VCYHNMJDDFJFOP-MRXNPFEDSA-N 485.452 5.699 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC2CCCCC2)cc1 225213262 QPHNMUAJQKUNOA-AREMUKBSSA-N 452.614 5.577 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 225276196 WZMJFKLAUGZYCQ-QHCPKHFHSA-N 493.500 6.342 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c1 225587356 WEACWISHLPRJLJ-SVBPBHIXSA-N 499.615 5.321 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225613224 VUYYIZSJZDFCMG-ZDUSSCGKSA-N 476.231 5.785 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)c1 225623786 AZNHMVSUVNWIOK-FCHUYYIVSA-N 471.051 5.415 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 225639814 UMILYJZKYZEAOR-AUSIDOKSSA-N 473.057 5.738 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 225677444 WNBCOHMEVRNOSB-QGZVFWFLSA-N 451.007 5.151 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(F)cccc1Cl 225677858 GAEHRWMSTDMDHX-INIZCTEOSA-N 468.997 5.041 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 225697882 OQDBUCQBDZZEBI-HTAPYJJXSA-N 481.489 6.198 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225796803 TUUORTILRPVQMI-UHFFFAOYSA-N 458.992 5.182 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2cccc(Cl)c2)C1 257202886 ANUXRMKMXBRQBE-JWQCQUIFSA-N 485.411 5.378 0 40 JKAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CCn2cnc3ccccc32)n1 257276670 NURAXZCMNOKAKA-QFIPXVFZSA-N 494.521 5.238 0 40 JKAB Cc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)C2(c3ccccc3)CCOCC2)C1 257307588 SZIKYFRAIZCQDV-QFIPXVFZSA-N 457.574 5.032 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1)Nc1cc(Cl)ccc1O 408541609 CJTCFISNPRXGCN-UHFFFAOYSA-N 499.423 5.660 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)O)n[nH]2)c1 408634519 VQYDRTJQSFMNRS-FMCGGJTJSA-N 489.553 5.286 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408680449 ZAXKFWIDVDCMAA-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2cccc(Cl)c2)nc1-c1ccc(Cl)cc1 408699090 RKTDMUAMLZMSCP-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4cc(C)ccc4C)C(=O)[C@H]23)cc1 408731989 NTUVJLNETGZMIF-VLQWODCGSA-N 493.559 5.142 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cn(Cc4ccc5ccccc5c4)c4ccccc34)S2)cc1 408776626 XOMLJCZFXNEQLE-IMUCPKNRSA-N 489.644 7.005 0 40 JKAB O=C1OC(c2sc3ccccc3c2Cl)=N/C1=C/c1ccccc1OC(=O)c1ccc(Cl)cc1 408840119 XQETXPIPBNEPPO-QGOAFFKASA-N 494.355 6.772 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 409029248 XNMPDMILRLOAJX-UHFFFAOYSA-N 467.418 5.195 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C1=O 409101347 XJLFEFIEGPYHNJ-FYJGNVAPSA-N 453.947 6.137 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)C1=O 409104168 GCCJGIJBGHWNJP-CXUHLZMHSA-N 470.747 5.877 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3cccc4ccccc34)C2=O)c1 409107260 QGWLSKDMESTDFE-YZSQISJMSA-N 491.547 5.259 0 40 JKAB Cc1ccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccc(C)cc3)c3ccccc3)cc2)cc1 409179589 QLJCREXNCHTKAF-GDLZYMKVSA-N 450.534 6.663 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409180955 ZPZFZIVRPZHGCC-YBYSYWPNSA-N 491.635 6.471 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(Cl)c(Cl)c1 409207455 XIXVITUWNPRAKM-UHFFFAOYSA-N 455.407 5.176 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409250484 MHJTVSXMGGHVBZ-UHFFFAOYSA-N 483.406 6.094 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409266974 ZKWGYVGDMSPKGU-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(C)cc2)cc1 409322412 WRQORTVHWDHUMF-UHFFFAOYSA-N 466.603 5.269 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1cc2cc(Cl)ccc2o1 409352413 VSTUOHSFOFZIFV-UHFFFAOYSA-N 461.374 6.057 0 40 JKAB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1\SC(=O)N(c2cccc(Cl)c2)C1=O 409356532 HQHWLSSUCSQEKE-MYKKPKGFSA-N 480.029 7.057 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 409410498 NMJURQVMIDPTRR-UHFFFAOYSA-N 471.022 6.353 0 40 JKAB CC(C)c1cc(C(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)cs1 643556521 LIFUCUFJCMKRSR-UHFFFAOYSA-N 468.663 5.406 0 40 JKAB Cc1cccc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)c1 643580070 PQIPZJWWJGMNNL-SANMLTNESA-N 476.661 5.554 0 40 JKAB COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(Cc4ccccc4)CC3)C2)cc1 643581724 UXBXCYVFLLJZDR-UHFFFAOYSA-N 498.711 6.585 0 40 JKAB O=C(N1CCC[C@H](c2cccc(-c3ccccc3F)n2)C1)C1(c2cccc(F)c2)CCOCC1 2037845518 HMVDDUXPQSYFSK-FQEVSTJZSA-N 462.540 5.481 0 40 JKAB CCOC(=O)c1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)N[C@@H](c1ccccc1)NC3=O 643034 GNDMLCUXPQZVBC-HSZRJFAPSA-N 473.554 5.311 0 40 JKAB COc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2cccc(Br)c2)cc1 675887 XQZJZMXQVGYOHW-UHFFFAOYSA-N 459.727 5.616 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)Nc2cc(C)ccc2C)c1C 863430 ALSGRCCFGHFDTB-UHFFFAOYSA-N 466.559 5.120 0 40 JKAB COc1ccc(CCN(C(=O)c2ccccc2F)c2nc(-c3ccccc3)cs2)cc1OC 882181 XSSWIJJUOYKSRQ-UHFFFAOYSA-N 462.546 5.856 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2)cc1 890621 JMWNGTLBTXSYGR-UHFFFAOYSA-N 471.863 5.694 0 40 JKAB Cc1ccnc(SCC(=O)N2c3ccccc3[C@](C)(c3ccc(Cl)cc3)CC2(C)C)n1 1103163 FXUZVGHFFHHSPP-VWLOTQADSA-N 452.023 6.052 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c12 1378264 LXTCZSVJHMRBSV-UHFFFAOYSA-N 475.932 5.453 0 40 JKAB CCCCCSc1nc2c(c(=O)n1Cc1ccc(C)cc1)C1(CCCCC1)Cc1ccccc1-2 1829323 FXXDANAXNDPODY-UHFFFAOYSA-N 472.698 7.307 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1912848 PWEVNJKBODSTHP-UHFFFAOYSA-N 496.544 5.645 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1ccccc1F 2051916 ZQCGWVLIYYIKLP-UHFFFAOYSA-N 458.230 5.491 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C2CCCCC2)cc1 2078482 WAUJQEVCXXLJNI-UHFFFAOYSA-N 488.959 5.629 0 40 JKAB CCOc1ccc(C(=O)N2c3ccc(C(C)(C)C)cc3-c3c(ssc3=S)C2(C)C)cc1 2080863 HYJYGGXWYXVIIO-UHFFFAOYSA-N 469.697 7.798 0 40 JKAB Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)CN(c1ccc(Br)cc1F)CO2 2159940 HSMRCHQHTYIHQX-UHFFFAOYSA-N 466.306 6.027 0 40 JKAB biogenic Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCC(=O)c5ccc(F)cc5)nnc23)CCC4)cc1 2210425 UZSVIDDBDUIBHF-UHFFFAOYSA-N 490.585 5.006 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(C(C)C)cc4)Oc4ccc(C)cc43)[C@@H](c3ccc(C)cc3)N2N1 2344057 HBEJFVMZQYKYJQ-IZLXSDGUSA-N 494.664 6.922 0 40 JKAB COc1ccc([C@@H]2C(CC(=O)O)=C(Nc3ccc(C)cc3)C(=O)N2c2ccc(C)cc2)c(OC)c1 2349967 UOFGTIGAKGEGNL-HHHXNRCGSA-N 472.541 5.249 0 40 JKAB COC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccc(F)cc4Cl)ccc3c2=O)cc1 2400014 PYZPAJQPGCCEHT-UHFFFAOYSA-N 468.864 6.052 0 40 JKAB biogenic CCCCCOC(=O)c1c(N)n(-c2cccc(Br)c2)c2nc3ccccc3nc12 2421450 VDXHIXVNIUUWSI-UHFFFAOYSA-N 453.340 5.265 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3c4c(nc5ccccc35)CCCCC4)ccc21 2634306 NOEGNJIHCFIGHM-UHFFFAOYSA-N 491.591 6.427 0 40 JKAB Cc1ccc(OCc2nnc(SCc3cccc(C(F)(F)F)c3)n2Cc2ccco2)cc1 2645193 XVVBVPVDURANOL-UHFFFAOYSA-N 459.493 6.118 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2OC(F)F)cc1 3169302 YTBFNHLMERFUMW-UHFFFAOYSA-N 456.474 5.084 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CCN2c3ccccc3Sc3ccccc32)cc1 3221055 XCVYNXKVVOVUAX-KRWDZBQOSA-N 475.570 5.208 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)Nc1ccc(F)c(Cl)c1 3259716 PRTRZJQRWLZJPM-MRXNPFEDSA-N 481.380 5.301 0 40 JKAB COc1ccc(-c2nnc(SCc3cc(C(C)=O)ccc3OC)n2-c2ccc(Cl)cc2)cc1 3318364 ISZIVEQSTDJUOK-UHFFFAOYSA-N 479.989 6.100 0 40 JKAB CCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Br)cc1 3338411 HFJLCKYHNHCTNT-UHFFFAOYSA-N 473.440 5.223 0 40 JKAB CN(C(=S)Nc1ccc(Oc2ccccc2)cc1)[C@]1(c2ccccc2Cl)CCCCC1=O 3362932 QBTVBOWDMBJWFN-SANMLTNESA-N 465.018 6.800 0 40 JKAB O=C(c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)N1CCc2ccccc21 3373457 FNPHBSDTWXELLR-UHFFFAOYSA-N 460.527 5.005 0 40 JKAB COc1cc(CC(=O)N(c2cccc(Cl)c2)c2nc3ccccc3s2)cc(OC)c1OC 3431087 HGBYVZDFFJVZNL-UHFFFAOYSA-N 468.962 5.883 0 40 JKAB Cc1cc(C(=O)COc2ccccc2C(=O)NCc2ccccc2)c(C)n1CCc1ccccc1 3444360 UZMQSAAVRTWQLW-UHFFFAOYSA-N 466.581 5.539 0 40 JKAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccccc1 6142151 LFKSTPLPVXVNTB-HBMCJLEFSA-N 473.743 5.698 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCCC2(CCCCC2)C1 6149163 MIUSXAAFCRWCNP-HSZRJFAPSA-N 462.642 5.104 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 8384415 LKCQRCBXTWGCEE-UHFFFAOYSA-N 479.337 5.109 0 40 JKAB Cc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)Nc4cccc(C(F)(F)F)c4)C3)c2C)cc1Cl 8623854 QMPMSLWLLFAVRT-LAUBAEHRSA-N 489.925 7.131 0 40 JKAB biogenic,in-vitro Nc1nc(CSc2nnc(Cc3cccs3)n2C2CCCCC2)nc(Nc2ccccc2)n1 8710781 WWHZNHYWBCQQPJ-UHFFFAOYSA-N 478.651 5.239 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccccc1N1CCCC1 8721104 DPQCJAWECMOGKT-UHFFFAOYSA-N 491.020 5.314 0 40 JKAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810097 TWNHKIHLZSMADH-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB CCC1(CC)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(O)(c2ccccc2)c2ccccc2)O1 8892985 ORLJVZOBJPDPLU-LOYHVIPDSA-N 494.631 6.159 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc(-c2ccccc2)cc1 8922548 MDHJEYGJZVLHRU-LJAQVGFWSA-N 467.952 6.014 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 8926588 ZHCRKBQRUWUPIF-UHFFFAOYSA-N 496.894 6.020 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1 8956104 NJZHZXSPPUUDTR-UHFFFAOYSA-N 451.573 5.275 0 40 JKAB O=C(NC(=S)Nc1cccc(NC(=O)c2ccco2)c1)c1cccc(OCc2ccccc2)c1 9064627 BRMQZWQXDVONJV-UHFFFAOYSA-N 471.538 5.238 0 40 JKAB Cc1ccc(CSc2nc(-c3ccc(C)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116353 LNVLMDUNKCIWHE-UHFFFAOYSA-N 455.583 5.945 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)o1)N(Cc1ccccc1)c1nc2c(s1)CCCC2 9155629 SDDPBLCGDYXCQO-UHFFFAOYSA-N 480.590 5.537 0 40 JKAB COc1cc(NC(=O)Cc2c(C)c3c(cc(C)c4c(C(C)(C)C)coc43)oc2=O)cc(OC)c1OC 9184411 FMJWQVWPILZEJG-UHFFFAOYSA-N 493.556 5.661 0 40 JKAB COc1ccc(OC)c(-c2noc(CSc3nnc(-c4ccccc4)n3-c3ccc(C)c(C)c3)n2)c1 9185067 UOTVFOZDORFUCE-UHFFFAOYSA-N 499.596 5.911 0 40 JKAB Cc1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cccc1-c1nc2ccccc2o1 9190464 LFFBYHJSLWDXJG-UHFFFAOYSA-N 453.350 7.577 0 40 JKAB COc1cc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 9200135 BPSSTVRREGZSCH-DEOSSOPVSA-N 459.473 5.009 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1 9238397 TWFVYAIMYMPCKF-YADHBBJMSA-N 459.550 5.099 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)c1C 9253995 RUBRMASXEVOUMN-UHFFFAOYSA-N 461.996 5.644 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Cl)c(Cl)c1)N(c1cccc(C)n1)C3=O 9282053 SBMNWHKLHRFSKU-OAQYLSRUSA-N 451.309 5.861 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2c(C)cc(C)cc2Cl)cc1 9292208 BHBUHPIWGGFJTJ-UHFFFAOYSA-N 491.031 6.982 0 40 JKAB Cc1c(Cl)ccc2c(C(=O)OCC(=O)c3ccc(Br)cc3)cc(-c3ccccc3)nc12 9371729 CKXJJQKQUXUGTM-UHFFFAOYSA-N 494.772 6.666 0 40 JKAB COc1ccccc1-c1c(-c2ccc(OCc3cc(C)ccc3C)cc2O)ncnc1C(F)(F)F 9409726 TVPIWBQYRHNJTQ-UHFFFAOYSA-N 480.486 6.739 0 40 JKAB biogenic CCOc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 9424558 DYZBRYLFGFAVKM-UHFFFAOYSA-N 478.639 5.990 0 40 JKAB CC(=O)N1CCN(c2ccc(Oc3nc(-c4cccnc4)nc4sc5c(c34)CC[C@H](C)C5)cc2)CC1 9439628 DVAVRMUSJKJTJC-SFHVURJKSA-N 499.640 5.339 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(c3ccccc3)C(C)C)n2C2CCCCC2)cc1OC 9441441 RJAKXVXPVODQHB-UHFFFAOYSA-N 494.661 6.001 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)N3CCCCCC3)n2[C@@H](C)c2ccccc2)cc1 9492796 DRKREDKSXLXKHO-NRFANRHFSA-N 478.662 5.524 0 40 JKAB CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)c(C)c3)cnc3ccc(C)cc23)cc1 9969483 QJDRLDZJBWIQTL-UHFFFAOYSA-N 459.567 5.623 0 40 JKAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(C)(=O)=O 10367943 HRDUDIOPCCBDJL-LLVKDONJSA-N 469.312 5.114 0 40 JKAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(Br)cc2Cl)cc1 11116293 FUJDRQKJLBXMSS-PMACEKPBSA-N 492.826 5.619 0 40 JKAB CCc1ccc(-n2nc(C)c(=O)c(-c3ccc(OC)cc3)c2NC(=O)c2ccccc2Cl)cc1 11692028 MCDSKOQUHHLHHE-UHFFFAOYSA-N 473.960 5.685 0 40 JKAB CCc1c(C)nc(-n2nc(-c3ccco3)cc2NC(=O)C2(c3ccc(Cl)cc3)CCCC2)[nH]c1=O 12008851 YIMBUAVCRRNCAH-UHFFFAOYSA-N 491.979 5.190 0 40 JKAB COc1ccc(OC)c2c1[C@@H](c1cccc(NC(=O)c3cccc(C)c3OC)c1)O[C@H]1CCCC[C@H]21 12462961 ZVCZEKJNLGZTLU-HKLKAILGSA-N 487.596 6.419 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@H]3C)cc12 12470170 SBEHJUDHXXSSBY-BCHFMIIMSA-N 468.605 5.177 0 40 JKAB COc1ccc(C2=NNC(c3ccc(C(C)(C)C)cc3)=Nc3c2ccc2ccccc32)cc1OC 12486259 FTZXUVABEZZBKE-UHFFFAOYSA-N 463.581 6.588 0 40 JKAB Cc1ccccc1OCCC(=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 12619233 NFRXPBCLZXAISQ-UHFFFAOYSA-N 454.404 5.853 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nc(-c2ccccc2)cs1 12643808 VJSIOTURQCDLSR-UHFFFAOYSA-N 487.672 5.024 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1C)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 13016415 ZGTPPYCNYRUQIK-QFIPXVFZSA-N 475.639 5.762 0 40 JKAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c(C)c1 13030176 PIRRNCSMFMVDEM-NDEPHWFRSA-N 499.590 5.021 0 40 JKAB O=C(c1cc2sccc2n1Cc1ccccc1)N(Cc1ccc(Cl)cc1)C[C@H]1CCCO1 13083060 NKOKCQSCUMVSAB-JOCHJYFZSA-N 465.018 6.226 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1OC 13497902 FXMVLFJBZMDYMX-MHZLTWQESA-N 492.641 5.137 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C3(c4nnnn4C4CCCC4)CCCC3)cc2c1 13501224 JSPKPASIBFMUJT-UHFFFAOYSA-N 472.593 5.003 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)c2)cc1 13648740 DYFMUDZQCMRPDZ-IBGZPJMESA-N 450.604 5.584 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13681904 HIAQVGCCYKTIMX-UHFFFAOYSA-N 475.825 5.136 0 40 JKAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc2ccccc12 13844313 OSQJBDUBTJDOSU-UHFFFAOYSA-N 473.385 5.585 0 40 JKAB O=C(COc1c(Br)cc(Br)cc1Br)Nc1ccccc1Cl 13945515 XVCRTLGOZZYWCO-UHFFFAOYSA-N 498.396 5.645 0 40 JKAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(Cc2cccs2)n1C1CC1 14022325 IWYCRDBNRCOXOV-UHFFFAOYSA-N 499.061 5.929 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CN[C@H](c3ccc(F)cc3)c3cccs3)cc2)cc1 14135174 IKOBVRKHIFBMMG-AREMUKBSSA-N 489.572 5.466 0 40 JKAB O=C(/C=C/c1ccco1)NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14275337 JRFVJANQDGLUSO-BQYQJAHWSA-N 474.394 6.390 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccccc2Cl)ccc1NC(=O)c1ccccc1Cl 14276077 IYYXAXDWLVWJHW-UHFFFAOYSA-N 474.369 5.381 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(-c2cn3ccsc3n2)cc1 14772930 MHPVOUZHLMBGNV-UHFFFAOYSA-N 483.380 6.596 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(F)cc3)o1)Nc1ccccc1-2 15015458 LGLGRLFLXCQYSH-DEOSSOPVSA-N 476.577 7.113 0 40 JKAB CCOc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1ccc(Cl)cc1Cl 16689158 NYBDLLYEJNOZOC-UHFFFAOYSA-N 460.357 5.990 0 40 JKAB Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)C[C@H]2C)c1 16712884 JPBKIHTWERRATA-JOCHJYFZSA-N 494.042 6.764 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 17249943 FEBMDAZBEZSJIT-UHFFFAOYSA-N 463.321 5.620 0 40 JKAB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 18024369 MMWXNOTWBPHFDY-PFBJBMPXSA-N 486.568 5.234 0 40 JKAB COc1c(Cl)cc(Cl)cc1C1N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1 19320301 JQMOSPJPNSTKEK-UHFFFAOYSA-N 496.265 7.325 0 40 JKAB S=C(c1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19842184 CSNYTXWMXNTDSA-UHFFFAOYSA-N 451.433 5.532 0 40 JKAB Cc1cc(C)cc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)c1 19928316 VVSSUELDULJXDH-UHFFFAOYSA-N 475.595 6.187 0 40 JKAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 20017047 SMROUZFYGAMFPL-QGZVFWFLSA-N 480.483 5.037 0 40 JKAB O=C(Nc1ccc(NC(=O)C2(c3ccc(Br)cc3)CCCC2)cc1)c1ccco1 20096507 BBCUWFLWPIBUEA-UHFFFAOYSA-N 453.336 5.745 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1 20788417 DOLAZSIMEDMOBM-UHFFFAOYSA-N 472.614 5.604 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1 22109777 UDLOKRQRKJDUHG-UHFFFAOYSA-N 467.422 5.921 0 40 JKAB COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H](N(C(=O)C(C)C)c3ccc(C)cc3)C[C@@H]2C)cc1 22706858 VWMRIZYATRDLOA-DWACAAAGSA-N 470.613 6.481 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c2ccccc21 23043469 YBBPWWXIEYOMHT-UHFFFAOYSA-N 484.650 6.399 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2nc3c(n2-c2ccccc2)CCCC3)o1 23263228 PAQSLHVDXDTZBA-UHFFFAOYSA-N 469.570 6.057 0 40 JKAB Cc1nc(CSc2nc3sc4c(c3c(=O)n2-c2cccc(C(F)(F)F)c2)CCCC4)no1 24829740 ABWXSZSBEQCOCL-UHFFFAOYSA-N 478.521 5.329 0 40 JKAB Cc1c(NC(=O)c2ccc(Br)cc2)cc(C(C)C)c(O)c1S(=O)(=O)c1ccccc1 26786935 AWMXJXGSJAFFMP-UHFFFAOYSA-N 488.403 5.672 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4Cl)c3C)cc2)n1 28231108 MABAFSPNXMNMMI-UHFFFAOYSA-N 465.960 5.455 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 30869203 AAXXALPZJKBDCD-YWZLYKJASA-N 487.449 5.060 0 40 JKAB CC(C)CCCCCCCOC(=O)[C@H]1CC=CC[C@H]1C(=O)OCCCCCCCC(C)C 32180403 XRFYGUOAWVKOCQ-WMPKNSHKSA-N 450.704 7.648 0 40 JKAB in-vitro COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1Cl 32204027 NDGPOUWUFOASBY-UHFFFAOYSA-N 472.353 5.937 0 40 JKAB Cc1oc(-c2cccs2)nc1CC(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1 32931792 QPAZGFYZXPIDDW-UHFFFAOYSA-N 477.929 5.347 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccc(C)c(C)c4)cc3s2)cc1 33018461 XGTQYFCPTCHIJY-UHFFFAOYSA-N 492.626 6.297 0 40 JKAB Cc1c(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)c2ccccn2c1C(=O)c1ccc(F)cc1 33480415 DWLDHMPZAMWFMI-LVZFUZTISA-N 490.534 6.741 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 34719704 RSDKWXMPAVBWSZ-UHFFFAOYSA-N 499.375 5.902 0 40 JKAB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccn1-c1ccc(Br)cc1 35073935 FSDWLORWISZMOL-WPWMEQJKSA-N 469.342 5.499 0 40 JKAB O=C1N=C(O)/C(=C\c2c(OCc3ccccc3Cl)ccc3ccccc23)C(=O)N1Cc1ccco1 35177931 ZZWISGJYNBDSFN-HYARGMPZSA-N 486.911 6.168 0 40 JKAB Cc1csc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)n2-c2ccccc2)n1 44086135 XOTOOCDKELTDLJ-UHFFFAOYSA-N 485.432 5.798 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccc(OC(F)F)cc1)Nc1ccc(Cl)cc1 44088103 NANDVWLXFGJIET-UHFFFAOYSA-N 485.943 6.525 0 40 JKAB FC(F)Oc1ccc(-n2c(-c3ccc(Br)cc3)cnc2SCc2ccccc2)cc1 44088288 QIJUKDAWMJJRJH-UHFFFAOYSA-N 487.369 7.196 0 40 JKAB C[C@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccc(F)cc1 44885654 OHPNNGOJVGPCGA-HNNXBMFYSA-N 495.403 5.590 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641516 XKURWBNZRMOKAV-MUUNZHRXSA-N 492.627 5.333 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1Cl 59435649 CHBFNWARWMVSCT-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB Cc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C(C)C)cc3)n2)cc1C 67245163 UUIMKACRSAYRJW-UHFFFAOYSA-N 467.616 6.030 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2ccc(F)cc2)n1 67294721 NSZPJMULHRDWRR-ROMGYVFFSA-N 452.283 5.523 0 40 JKAB COc1ccc(Br)cc1[C@@H]1CCCN1C(=O)CCNC(=O)c1ccc2ccccc2c1 72280650 WKOHOKSPABAIJS-QFIPXVFZSA-N 481.390 5.095 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(Br)c2)n2c(nc3ccccc32)N1 72332435 VSKHVRSVDXGHLF-DEOSSOPVSA-N 487.401 6.343 0 40 JKAB CCCCn1c(SCC(=O)Nc2cccc(SC)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 72333448 BKTUOQWYOSABCS-UHFFFAOYSA-N 478.643 5.644 0 40 JKAB O=C(Oc1ccc(-c2cc3ccc(OC(=O)c4ccccc4)cc3s2)cc1)c1ccccc1 82048506 ZKKFYIZBFKMUHT-UHFFFAOYSA-N 450.515 7.007 0 40 JKAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2ccc(NC(=O)c3ccc4c5c(cccc35)CC4)cc2)C1 100109297 YQFJBIHHCWYFEL-DJUQAAIZSA-N 452.598 6.232 0 40 JKAB Cc1ccc2c(c1)O[C@@](C)(c1ccc(C)cc1OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)CC2(C)C 100132840 MERJVGGRBFYUJM-JBOQNHBVSA-N 476.613 6.306 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cc5ccccc5nc4Cl)[C@H]3C2=O)cc1 101031094 ZQMYTSYIOLXNNG-SMIHKQSGSA-N 469.928 5.248 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13c4c(OC)ccc(OC)c4[C@@H](C[C@H]21)[C@H](C(C)C)[C@@H]3O 105367863 DLBTTXKMLBYQCR-DPTYIYOASA-N 470.650 5.471 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 109035733 FLBNXUYDDJFUNA-UHFFFAOYSA-N 485.481 5.185 0 40 JKAB O=c1/c(=C\c2ccc(Cl)cc2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 139631493 MOMKEUNRRXGNDU-XSZPGNIMSA-N 472.972 5.111 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 216459592 RQYFFQLDXSDOGE-GOSISDBHSA-N 462.615 6.364 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2ccc(Cl)cc2)cc1 222835035 YJFZGVFZJBIPBM-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 222982285 OFBATBUYSWZZKO-LJQANCHMSA-N 497.433 5.315 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c1C 222982659 ZSMYYEOTQJGSIZ-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 223028586 JJPXDULGKOJRAF-HOTGVXAUSA-N 453.435 5.418 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 223088234 QTSLWBBRQNKIIB-IRXDYDNUSA-N 451.007 5.044 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1C(C)C 223289472 YNLORVTVIIMSLJ-HNNXBMFYSA-N 487.449 5.077 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n(-c2cccc(Cl)c2)c1C 223333387 SNRHVVZKPSONBO-LOSJGSFVSA-N 477.033 6.217 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 223373313 WXHIBVDKXJTCNJ-GOSISDBHSA-N 481.489 5.869 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 223427347 XAZBJPWQKNUSSG-SVEHJYQDSA-N 470.657 5.709 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1Cc1cccnc1 223470920 QPJPXOUMBNUTRI-DHIUTWEWSA-N 490.430 5.203 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 223568996 MKAHZMVOYMSYDB-JOCHJYFZSA-N 463.449 5.957 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 223797011 ZQHUYALXIKYENM-JOCHJYFZSA-N 481.489 6.199 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc2c(c1)oc1ccccc12 223824883 VGSOMLYCVIIQHR-UHFFFAOYSA-N 470.550 5.805 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 223844241 WCAWRYLTLQWRFM-QHCPKHFHSA-N 493.475 6.021 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223942882 NGOPNHIQWUUGOK-SFHVURJKSA-N 493.500 6.260 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223999018 RSGFURFSEFTXLY-GOSISDBHSA-N 461.433 5.711 0 40 JKAB COc1ccc(C(=O)Nc2cc(C)ccc2OC)cc1COc1ccc(-c2ccccc2)cc1 224219259 BVVCSATUTSFJRA-UHFFFAOYSA-N 453.538 6.511 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1 224284175 GZKRGPCFZCAVQQ-QHCPKHFHSA-N 459.055 5.607 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n(-c2cccc(Cl)c2)c1C 224390510 WSPSPBXPBXJZES-FTJBHMTQSA-N 491.035 6.767 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224415230 WZEVSINLWMORKN-HHHXNRCGSA-N 490.619 5.322 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 224517291 IPRPYQBEMHKTLH-OAQYLSRUSA-N 497.850 5.892 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccc(C)c(C)c3)c2)cc1 224626428 JDPOZODVKWUKQH-UHFFFAOYSA-N 475.585 6.490 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccc2ccccc2c1 224641995 IYMHIOLATVBKIO-UHFFFAOYSA-N 494.360 6.971 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCCC3)c2)N1c1ccc(Oc2ccccc2)cc1 224654284 FFUZSFCOHPQPFB-VMPREFPWSA-N 494.664 7.358 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1OCC 224671177 RRTSZIKJHVCCQB-JOCHJYFZSA-N 480.649 5.283 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224779536 NXUQJSIUQZAJPB-GDLZYMKVSA-N 484.640 5.381 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)c(OC)c1 224804089 VTFVFQZWLNENOJ-NSOVKSMOSA-N 498.652 5.743 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OCC)c(OCC)c1 224805931 QDIROXMDAXQVKE-IBGZPJMESA-N 475.029 5.014 0 40 JKAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(CN2CCc3ccccc3C2)cc1 224806976 HSTIGTQUTVMUST-UHFFFAOYSA-N 453.630 5.161 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 224940246 VTWZGYITQVBCLU-HHHXNRCGSA-N 493.022 5.721 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 225099646 WHBXCYSAPJLYSX-VWLOTQADSA-N 452.664 5.652 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 225281361 QYRPHTWZEVFMAE-HXUWFJFHSA-N 451.394 5.014 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 225305101 CFTLWJRDSGNEAW-ROUUACIJSA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 225335074 MAWAFMMFBTUHIX-ROUUACIJSA-N 487.427 5.857 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=S)NCCSCc2c(Cl)cccc2Cl)c1 225365564 FMHGJGANLXYRCQ-UHFFFAOYSA-N 457.448 5.698 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1C(C)C 225527011 QAUGVNPPJWYCEO-RPBOFIJWSA-N 461.635 5.082 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C1CCCC1 225546294 IAGSNJCRLWXBEA-SVBPBHIXSA-N 487.673 5.562 0 40 JKAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2N1CC(C)C 225868002 DRWIOWMRWYCZBO-UHFFFAOYSA-N 463.559 5.314 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225968840 FJELBBCAWKGTDF-NHCUHLMSSA-N 498.716 5.398 0 40 JKAB Clc1cc(Cl)c2oc(-c3cccc(-c4nc5cc(Cl)cc(Cl)c5o4)c3)nc2c1 226237390 DQFGFCIORJDMOO-UHFFFAOYSA-N 450.108 7.917 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)N[C@H]2c2ccc(Cl)cc2)n1 257205997 BBKPKQUMDQHXPQ-HJNYFJLDSA-N 490.957 6.136 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)cc1NCc1ccncc1 257273126 NFIZNWNHSLFSDN-XMMPIXPASA-N 450.586 5.645 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccc(C)c(Cl)c2)cc1 408581852 UVAGBYRRGKYERH-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 408585283 YMBUDZTWYZLWFK-GDLZYMKVSA-N 498.648 5.114 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)N1CCCCCC1 408596168 RLCGFZWCRIYGCJ-UHFFFAOYSA-N 475.920 5.568 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3Cl)C2)cc1Cl 408622991 OLZQUHQWCKKJKP-CYBMUJFWSA-N 491.824 5.085 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc2OC)cc1 408627866 QMDPGFOXNDHNDA-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)c(C)c1 408675061 QGWLZRHZIQWTQK-UHFFFAOYSA-N 466.603 5.355 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccc(C)c(C)c5)cc4)cc3)C(=O)[C@@H]2C1 408676892 DMIHVEHYPCWJMB-RRPNLBNLSA-N 480.564 6.194 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408683521 LNABEQOPBDJWFW-VMDGZTHMSA-N 479.791 5.625 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]2C1 408684548 PARNUTSNVKDYIW-GDBMZVCRSA-N 462.855 5.457 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1 408695936 VQZRNPIAOWOJTO-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB CCOc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 408696517 BXQUTJKOJCTEQM-UHFFFAOYSA-N 461.905 5.026 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)cc1 408982158 IQHYUZQVAYHAFN-OALUTQOASA-N 479.627 5.269 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(C)cc3)N2[C@H]1c1cccc(Cl)c1Cl 408985858 BGVYBYDUECYSRA-NRFANRHFSA-N 459.398 6.597 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Oc2ccccc2)cc1 409027374 BNPDWUAANZBAIC-UHFFFAOYSA-N 492.984 5.966 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 409172204 CZDOGEOHTGIHRJ-SSEXGKCCSA-N 478.617 6.423 0 40 JKAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 409174864 WJVYIHYURBMZCT-HSZRJFAPSA-N 472.324 5.741 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)C1=O 409237116 JCMGBQGWVCSIAK-DEDYPNTBSA-N 476.392 5.409 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409237449 UOOGUCSWDVUEFI-WOJGMQOQSA-N 452.359 6.027 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409249456 JEYDKDYPHCZDJI-YDZHTSKRSA-N 476.960 5.637 0 40 JKAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)cc1Cl 409348695 SCUCNUBNGIZJCR-UHFFFAOYSA-N 490.243 6.134 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1O[C@@H](C)CC 409356529 HHECXMVRUVAGDB-NSMHLIOHSA-N 473.978 5.835 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C2=O)c1C 409363120 ULZREPZFYKNEJF-YSMPRRRNSA-N 495.604 5.981 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O 409364472 YCHQQCGUHOJIPT-OEAKJJBVSA-N 492.528 5.088 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409382545 SVDNMDXVAABUEF-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB CCn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)csc1=Nc1cc(Cl)cc(Cl)c1 575628206 CVNXSYVQQCYTIX-UHFFFAOYSA-N 485.280 7.813 0 40 JKAB COc1ccc(OC(C)C)c(-c2ccc(C(=O)O)c(CCc3cc(Cl)cc(Cl)c3)n2)c1 585265921 USSSVBSXZKFEQX-UHFFFAOYSA-N 460.357 6.335 0 40 JKAB CC(C)(C)c1ccc([C@@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C(C)(C)C)C(C)(C)C)cc1 1857795219 WAZNMPPZSAQLBG-INJOXJOKSA-N 487.734 7.830 0 40 JKAB COc1ccc(-c2cn3c(CCC(=O)N4[C@H]5CC[C@H]4CC4(C5)[C@@H](C5CC5)C4(F)F)csc3n2)cc1 1889085198 AXSPALWMEOIHDK-AXHZCLLHSA-N 497.611 5.819 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc3)cc12 645641 OFIVPOWBQJZAAJ-UHFFFAOYSA-N 485.920 5.772 0 40 JKAB Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1 649297 UBRPYWRSFXHCKP-SFHVURJKSA-N 461.566 5.446 0 40 JKAB Cc1cc(NC(=O)CCC(=O)N(c2ccccc2F)C2(C(=O)NC3CCCCC3)CCCCC2)no1 800262 MUKOWSJSAZKKHV-UHFFFAOYSA-N 498.599 5.026 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2Cc2ccccc2)cc1 916411 MSUSNSGGZCOXTE-UHFFFAOYSA-N 488.613 5.207 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1 920505 WSNFCXRZAPEOBD-UHFFFAOYSA-N 490.507 5.250 0 40 JKAB COc1cc(C(=O)Oc2ccc3c(=O)c(Oc4cccc(C)c4)coc3c2)cc(OC)c1OC 942756 AVJIUCISKYTUEL-UHFFFAOYSA-N 462.454 5.139 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nnc2ccccn12 1099194 XOEPXNDDMXLXOI-UHFFFAOYSA-N 472.979 5.019 0 40 JKAB O=C(O[C@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2N=C1O)c1cccnc1 1293851 ZENQGCMNLNVVLW-HXUWFJFHSA-N 470.710 5.120 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327475 SMXKLFWSQCOJPS-UHFFFAOYSA-N 482.367 6.078 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1ccc(OCc2cccc(C)c2)c(OC)c1 1418615 AJANWYJJVGZLAY-HHHXNRCGSA-N 496.567 5.163 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 1824731 SJVKWXCCTCXEJP-UHFFFAOYSA-N 470.956 7.733 0 40 JKAB CC(C)(C)c1ccc(-c2cc(C(=O)N3CCc4ccccc43)c3cc(Br)ccc3n2)cc1 2103169 CFEWDZPAMLXJMR-UHFFFAOYSA-N 485.425 7.165 0 40 JKAB CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C 2147450 DSYGGBKQAXKRTD-RUZDIDTESA-N 499.563 5.611 0 40 JKAB biogenic Cc1ccc2c(c1)-c1cc(C)nn1[C@H](c1ccccc1OCc1ccc(Br)cc1)N2 2179126 NMZFOFAEHFEMPG-RUZDIDTESA-N 460.375 6.481 0 40 JKAB CC1(C)c2ccccc2N(CC(=O)NCc2ccccc2Cl)[C@]12C=Cc1c(ccc3ccccc13)O2 2190398 IIZGJGVBDVXDNV-HKBQPEDESA-N 495.022 6.709 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOCCOc1cccc(Cl)c1 2256253 OWWVUXQEXGZZEA-UHFFFAOYSA-N 455.341 5.466 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)cc2Cl)cc1 2332273 YFGOBPNPUMFAPI-UHFFFAOYSA-N 499.423 6.192 0 40 JKAB O=C(O)C[C@@H](Cc1csc2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21 2385852 AOUNLYYDVNQRKT-GOSISDBHSA-N 457.551 5.826 0 40 JKAB COc1ccc(OC)c([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2401409 UECHPVOLOFWYFP-FQEVSTJZSA-N 482.945 5.287 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1c(-c2ccccc2)c2c3n(c(-c4ccc(F)cc4)cn13)CCCC2 2401721 QFZPJIATYYOHEF-UHFFFAOYSA-N 483.974 7.456 0 40 JKAB COc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccccc4)ccc3c2=O)c1 2410800 VCQAAMDOCGOXDH-UHFFFAOYSA-N 456.372 5.832 0 40 JKAB biogenic COCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)c2ccccc2)c1C 2625483 AEGZAEXINPGHQE-LJQANCHMSA-N 475.614 5.046 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)c1c[nH]c2ccccc12 2627017 LVDIAZVBNKTOSB-UHFFFAOYSA-N 459.958 5.555 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nnc2-c2ccccc2)c1 2685410 SGBXDRXGYHSXHG-UHFFFAOYSA-N 492.604 6.766 0 40 JKAB CCCOC(=O)c1cc(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)ccc1Cl 2741380 QGKPISXDIMIVNN-UHFFFAOYSA-N 472.722 5.623 0 40 JKAB CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(-c2ccc(OC(C)C)cc2)nc2ccccc12 2755553 NIUAUVMIGTUVII-UHFFFAOYSA-N 488.609 6.742 0 40 JKAB Cc1ccc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccc(Br)cc23)cc1 2767536 QHLKUKKVKKVZLL-UHFFFAOYSA-N 473.414 7.026 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cccc(Cl)c4)cc3N2)cc1 3011559 IMPZQRAPKZKZPU-PKOBYXMFSA-N 464.875 5.135 0 40 JKAB Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)n1 3201740 GPVDDINWPWEGJW-UHFFFAOYSA-N 468.948 5.708 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cccc(I)c4)cc3)sc2c1 3205770 YRRVRAVVPGYYRI-UHFFFAOYSA-N 470.335 6.129 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(CC)cc3)nnc2-c2cccnc2)cc1 3253002 BJHURMCDBKHIQE-SFHVURJKSA-N 473.602 5.410 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 3267300 SXLDZGRQBIILTM-UHFFFAOYSA-N 475.639 5.674 0 40 JKAB Brc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5)CC4)c23)cc1 3267555 LXBHAIPEUJFRLJ-UHFFFAOYSA-N 451.393 5.447 0 40 JKAB O=c1nc(C(Cl)(Cl)Cl)c(-c2nc3ccccc3s2)c2sc3ccccc3n12 3277607 UEFWIGGNKCPJSU-UHFFFAOYSA-N 452.775 6.013 0 40 JKAB C[C@@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)c1ccc(Br)cc1 3288312 FQTGTVXIKDBWDR-SNVBAGLBSA-N 479.808 6.731 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc3c2=O)c1 3301773 WWMWKFWITZKZJV-UHFFFAOYSA-N 485.396 5.435 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)n1-c1ccccc1)N(C)C 3391877 RELVZDLMBCKUDZ-INIZCTEOSA-N 479.437 5.021 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2c(C)cccc2C)n1-c1ccccc1 6443421 MBMOKOYAJNLATL-IBGZPJMESA-N 458.587 5.679 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(Cl)cc23)cc1 6599865 TUSYOLZHQYVWNH-UHFFFAOYSA-N 477.973 5.858 0 40 JKAB CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 6878419 HTQIVUSQSUNBFX-UHFFFAOYSA-N 469.920 5.313 0 40 JKAB Cc1c(Cl)ccc2c1NC(=O)C2(c1c(C)n(C)c2ccccc12)c1c(C)n(C)c2ccccc12 8398578 OTLNIEXVSFDXQI-UHFFFAOYSA-N 468.000 6.535 0 40 JKAB Cc1cccc(C)c1OCCn1c([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21 8606466 VFGODPJHNKBHDX-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB O=C1/C(=C\c2ccc3c(c2)OCO3)N=C(SCc2cccc(C(F)(F)F)c2)N1CCCF 8762591 IEFYYNRRQFETOB-LICLKQGHSA-N 466.456 5.266 0 40 JKAB Cc1ccc(Cc2cnc(NC(=O)c3oc4ccccc4c3COc3ccccc3)s2)cc1 8818939 JQLBBTLYVZWWFF-UHFFFAOYSA-N 454.551 6.620 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 8832116 VYNVFYKVPYUFEW-UHFFFAOYSA-N 470.956 7.589 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cccc(C(F)(F)F)c1)N(C(=O)Cc1ccccc1)CC2 8878733 CBIZZXUWDSKTKU-HSZRJFAPSA-N 485.502 5.470 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 8899104 LONKKILTBIFXPW-RMKNXTFCSA-N 490.346 7.417 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1 8902834 AHUCNUJAGXPQJJ-UHFFFAOYSA-N 464.572 5.392 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1OCC 8987703 FOZQPUJSFRYBEF-KRWDZBQOSA-N 482.650 5.199 0 40 JKAB CSc1nc(SCC(=O)N2CCCC2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4 9209613 PVJNVGBJOUBAIU-UHFFFAOYSA-N 492.695 5.832 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)N[C@H]1CCCc2ccccc21 9508181 GNCHWPXRLJIHFW-INIZCTEOSA-N 455.992 5.891 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(COc5ccccc5)nc4c32)cc1 9584006 PBOKCUOTAOMEBE-SANMLTNESA-N 486.531 6.151 0 40 JKAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccccc1Sc1ccc(Cl)cc1 9631759 CSIUPYDLYYCHCT-UHFFFAOYSA-N 457.983 5.075 0 40 JKAB CCOc1cc(Br)c(CSc2nnc(-c3ccc(OC)cc3)o2)cc1OCC 9644188 QAYYZDRXWYXLSG-UHFFFAOYSA-N 465.369 5.597 0 40 JKAB O=C(CSc1nnc2sc3ccccc3n12)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 9714055 VBHBQAQVVVABFG-GOSISDBHSA-N 499.577 5.753 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)C1C[C@@H]2CCC[C@H](C1)C2=O 9962513 ZSQQYINOECECDF-RLWDANHASA-N 493.909 5.977 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 10111803 WLAVTNNCNPXMQX-NRFANRHFSA-N 464.631 5.365 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4ccc(OC(C)C)cc4)ccc3o2)cc(OC)c1OC 10120192 DOAGRMGKFDFWHO-UHFFFAOYSA-N 462.502 5.560 0 40 JKAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(C(F)(F)F)cc1 11120429 AWZZFFKODFJSPA-UHFFFAOYSA-N 474.504 5.643 0 40 JKAB O=C(/C=C/c1ccco1)N(Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 11914957 WKKSNDVPFJZTLS-WHWKNOJMSA-N 480.369 5.076 0 40 JKAB CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc12 12140983 BUGIWWZZQDHLHZ-UHFFFAOYSA-N 468.442 5.118 0 40 JKAB O=C(c1cn(Cc2ccccc2)nc1OCc1ccccc1)N1CCC(Cc2ccccc2)CC1 12347683 KBEGLQYKFOLAOK-UHFFFAOYSA-N 465.597 5.605 0 40 JKAB Cn1cccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1 12477776 NNUKBJNLXJWMLI-DEOSSOPVSA-N 470.038 5.506 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2sccc2C)cc1 12478035 IPMBYCLMHOYXHY-RUZDIDTESA-N 494.682 6.087 0 40 JKAB COc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1OC 12492110 WGHLMGDJPFHWOL-HXUWFJFHSA-N 484.540 5.159 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 12559133 PADOVPMRAHXREZ-RPLLCQBOSA-N 466.560 5.435 0 40 JKAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2cccc(OCc3ccccc3)c2)NC(=O)N1 12564466 FNKFRIXDTUZSFS-QHCPKHFHSA-N 481.474 5.551 0 40 JKAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C(c1ccccc1)c1ccccc1 12599740 JYATZPHVDRZALY-UHFFFAOYSA-N 469.006 5.285 0 40 JKAB COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OCc1ccc(Cl)cc1 12658510 CUBKUWVJTQQCCQ-LDADJPATSA-N 465.958 6.553 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 12690915 CYEDXKNCXUSPOI-UHFFFAOYSA-N 454.578 5.045 0 40 JKAB CCOC(=O)c1cnc2c(c(C)nn2-c2ccc(C)cc2)c1NCc1cccc(C(F)(F)F)c1 12860386 VTKUWWAHHNQIGN-UHFFFAOYSA-N 468.479 5.845 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc(C2SCCS2)cc1 12905848 JMYULRSCBVEZGS-UHFFFAOYSA-N 474.957 5.548 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13065052 OOTLNOFTGHGYMU-XMMPIXPASA-N 462.642 5.533 0 40 JKAB O=C(Cc1csc(-c2cccc(Cl)c2)n1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 13097301 OBXLNKIEXQAGCW-UHFFFAOYSA-N 465.928 6.264 0 40 JKAB COC(=O)c1sc2nc(CSc3ncnc4cc(-c5ccc(F)cc5)sc34)[nH]c(=O)c2c1C 13120424 RPHKSNAFWFZNLF-UHFFFAOYSA-N 498.586 5.183 0 40 JKAB CSc1ccc([C@@H](c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 13139637 YFDJXOLOMMRXNF-XMMPIXPASA-N 484.577 5.199 0 40 JKAB aggregator O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1Cl 13141939 KONNUMXEVJZOAX-UHFFFAOYSA-N 480.800 6.735 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1ccc(Br)cc1 13148840 DEBYXEHDMWEAHD-UHFFFAOYSA-N 480.745 6.357 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)cc1 13150143 XHAAEAFFWNDJBT-UHFFFAOYSA-N 462.590 5.539 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 13163727 DAKSCBJZWMGCMF-UHFFFAOYSA-N 484.585 5.120 0 40 JKAB Cc1ccc(NCc2nnc(S[C@H](C)C(=O)Nc3cccc(Cl)c3)n2C)cc1Cl 13423959 CKLWPSKLDCNMBN-CYBMUJFWSA-N 450.395 5.162 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499548 TVMSYHICSJMUET-QHCPKHFHSA-N 478.666 5.492 0 40 JKAB CN(c1ccc(OCC(=O)Nc2ccccc2Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 13584835 UGBDRGQGYJXQHO-UHFFFAOYSA-N 488.565 5.322 0 40 JKAB CC1(C)C[C@@H]([C@H](CCNC(=O)C[C@@H](c2ccccc2)c2ccc(F)cc2)Cc2ccccc2)CCO1 13750491 HGCMFMSRDUFGOA-UNRZKBSHSA-N 487.659 6.918 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)c2C(N)=O)C1 13953800 OBDVWSSFBPNTKD-NEXMIYJRSA-N 451.419 5.957 0 40 JKAB COc1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)c1 13955083 FUBSAKYEFAODSU-UHFFFAOYSA-N 461.499 5.107 0 40 JKAB COc1ccc(Br)c(C(=O)Nc2nnc(SCc3ccc(C)cc3)s2)c1 14095438 UZHPUIDMQCTPSI-UHFFFAOYSA-N 450.383 5.162 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 14273810 YPVSPZXFIHZLIH-UHFFFAOYSA-N 483.376 6.202 0 40 JKAB COc1c(C(=O)NC(=S)Nc2c(O)ccc3ccccc23)cc2ccccc2c1Br 14274816 VJMTYVMFLHBEMH-UHFFFAOYSA-N 481.371 5.597 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)ccc1NC(=O)c1cccs1 14276054 PEDSVRBIZKSZSY-UHFFFAOYSA-N 496.013 5.942 0 40 JKAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2Cl)CC1 14277275 ALBZALIQJGJOOV-UHFFFAOYSA-N 479.049 5.276 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1 14277343 SFZBCOJZOXRGOM-ZWFBASDOSA-N 480.033 6.505 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1 14278257 NWJBFZGTURKYOE-SAPNQHFASA-N 490.946 8.213 0 40 JKAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cnn(-c2ccccc2)c1C(F)(F)F 14706272 KUJZSNUGUDBCOT-UHFFFAOYSA-N 453.449 5.520 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OCc4ccccc4)cc2)N3)C1 15946173 WMGQGGDCZDXOGJ-CPJSRVTESA-N 460.643 7.297 0 40 JKAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N32)cc1 16042246 MEJVUOGWNAXCDY-LEAFIULHSA-N 455.602 5.309 0 40 JKAB biogenic COC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1 16741852 HDKAJOUZKZTSEF-QHCPKHFHSA-N 473.912 5.287 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C)c(NS(=O)(=O)c3ccc(OC)cc3)cc12 16807676 FABSQVHSAIZCAU-UHFFFAOYSA-N 492.597 5.542 0 40 JKAB CCc1ccc(-n2cc/c(=N\c3c(C)cccc3C)c(C(=O)Nc3c(C)cccc3C)n2)cc1 16873023 AWUNUZUOPCAAPQ-QCWLDUFUSA-N 450.586 6.153 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)c1ccc(OC(F)F)cc1 17190022 FIYGAARNQWXXCO-UHFFFAOYSA-N 481.524 5.482 0 40 JKAB CCCCn1c(SCc2nc(-c3cc(OC)c(OC)c(OC)c3)oc2C)nc2ccccc2c1=O 17271546 RLOMRGLVWJTOPB-UHFFFAOYSA-N 495.601 5.478 0 40 JKAB CCOc1ccc(NC(=O)COc2cccc3ccc(N4CCC(Cc5ccccc5)CC4)nc23)cc1 17307837 GIGMWUGQGLCIOA-UHFFFAOYSA-N 495.623 6.110 0 40 JKAB O=C(CSc1ccccn1)Nc1cccc2c(SC(=O)CNc3ccccn3)cccc12 18179584 YODYCAGNRSPYIT-UHFFFAOYSA-N 460.584 5.091 0 40 JKAB O=C1C[C@@H](Sc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)C(=O)N1c1cccc2ccccc12 18249441 GAKZNMRAPNOOPD-XMMPIXPASA-N 495.991 6.528 0 40 JKAB COc1ccccc1OCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)o1 19928404 MCKIBXISTRUZIW-UHFFFAOYSA-N 477.567 5.579 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(C(C)(C)C)cc3)o2)nnc1-c1cccc(NC(C)=O)c1 19929499 PZENGAAHGYNNQY-UHFFFAOYSA-N 476.606 5.563 0 40 JKAB O=C(CSCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 20034687 KRZJAWYSQOKZSZ-UHFFFAOYSA-N 480.586 5.652 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Br)cc3)on2)sc2c1CCCC2 20137438 FNUUNAMGULAGDA-UHFFFAOYSA-N 475.364 5.473 0 40 JKAB COc1c(C(=O)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc2ccccc2c1Br 20139221 NPGYGUXJKPEKPP-UHFFFAOYSA-N 469.118 5.868 0 40 JKAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 20456146 WCAXGCMFOOUWED-FQEVSTJZSA-N 493.412 5.899 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)c2)cc1 20482319 LQCJOWCGXRWNNN-MHZLTWQESA-N 470.594 5.624 0 40 JKAB O=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2c3c(ccc12)OCN(Cc1cccnc1)C3 20648375 JUJISFIJBYSIPP-UHFFFAOYSA-N 472.850 5.879 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)ccc32)cc1 20766163 LRYYPIANUCJTGX-UHFFFAOYSA-N 488.653 5.231 0 40 JKAB CCOc1ccc([C@H]2C(C(=O)Nc3ccc(CC)cc3)=C(C)Nc3nc4ccccc4n32)cc1 20970058 SWGLBWWEKQMCGQ-SANMLTNESA-N 452.558 5.925 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4ccc([C@H](C)CC)cc4)c3)nc2c1 22563165 UMZAIAZLABUUHY-UXHICEINSA-N 456.586 7.539 0 40 JKAB COc1ccc(C(=O)NCC(C)(c2ccccc2)c2ccccc2)cc1OCc1ccncc1 24749200 UXQMRRWGHIBSER-UHFFFAOYSA-N 452.554 5.405 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C(=O)N1CCCCC1 26116127 MPTIOXOCHSUQDI-UHFFFAOYSA-N 496.654 5.414 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)cc1 27580765 MLKSGYWIGRXSKG-UHFFFAOYSA-N 450.494 6.496 0 40 JKAB CN(c1ccc2sc(C(=O)Nc3cccc(Cl)c3)cc2c1)S(=O)(=O)c1ccc(F)cc1 28209098 FJUMGLSORISNPI-UHFFFAOYSA-N 474.966 5.771 0 40 JKAB CCCOC(=O)c1cc(-c2cc(C(=O)OCCC)c3cc(C)ccc3n2)nc2ccc(C)cc12 32096934 RBXNEGARCAWOME-UHFFFAOYSA-N 456.542 6.200 0 40 JKAB C[C@H](CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)c1nc2ccccc2n1C(F)F 32863483 PITMALCSUGLRJR-SNVBAGLBSA-N 467.847 5.186 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c1 32996001 DRWSSGYSIHVQPB-UHFFFAOYSA-N 454.551 5.335 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)cc2)n1C 33729678 KOAZJNZWRPZPDL-SFHVURJKSA-N 483.852 6.195 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccccc1Cl 35202618 BVHAMSNSPUBUAT-UHFFFAOYSA-N 475.770 5.741 0 40 JKAB Cc1cc([C@H]2CCCN2C(=O)Nc2ccc(C)c(NC(=O)N3CCC[C@@H]3c3cc(C)no3)c2)on1 40123046 VOKROYAFIRNCIX-NHCUHLMSSA-N 478.553 5.326 0 40 JKAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cc4ccccc4nc3Cl)C2)cc1 40158761 YSDHGNSYQSHPES-DEOSSOPVSA-N 477.973 5.437 0 40 JKAB CCOc1ccccc1N(Cc1nc(-c2ccc(OC)cc2)oc1C)S(=O)(=O)c1cccs1 48989920 IPANVESDXMNXPX-UHFFFAOYSA-N 484.599 5.514 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cc(=O)c2cc(Cl)ccc2o1 57292136 BMOILPPDOGCPBF-UHFFFAOYSA-N 473.960 5.021 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c(C)c1 57472779 RZAUFOFJOPWDIR-UHFFFAOYSA-N 463.990 5.446 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1scnc1-c1ccccc1 58157087 KANWQNSLIOAGJO-NRFANRHFSA-N 461.974 5.963 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccccc1Cl 58822201 QQKAWFARZXMMGR-XKZIYDEJSA-N 497.403 5.741 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc54)sc3c2)cc1 59417608 YZSOSRQFJZLPPL-UHFFFAOYSA-N 495.651 5.087 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(S[C@H](C)C(=O)Nc3nccs3)sc2c1 59489617 ZBEKAELPFFNYNI-CYBMUJFWSA-N 454.602 5.433 0 40 JKAB O=S(=O)(c1ccc(F)c(Cl)c1)c1cnc2cc(F)c(Cl)cc2c1-c1ccc(Cl)cc1 67335437 MXUANMYYYLJQHM-UHFFFAOYSA-N 484.738 6.973 0 40 JKAB CCOc1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1 71328679 NBMQVDLEVVNIKS-QHCPKHFHSA-N 463.555 5.034 0 40 JKAB O=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 95080011 VSHHMWPXQIHNMM-GOTSBHOMSA-N 498.804 6.019 0 40 JKAB Cc1c(-c2nnc3sc(-c4cccc5nc(-c6ccccc6)ccc45)nn23)oc2ccccc12 96194418 IFIXUWJUVBVHLA-UHFFFAOYSA-N 459.534 6.790 0 40 JKAB Cn1c(SCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)nnc1C1CC1 96499395 AZSPRAFGLVCIQV-RRYJGEABSA-N 483.641 5.608 0 40 JKAB CCOc1ccccc1NC(=O)NC1C[C@@H]2CCC[C@@H](C1)N2CC(=O)Nc1c(CC)cccc1CC 100433555 UJXBKUDDTZQVIK-ZEQRLZLVSA-N 492.664 5.356 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N4C(=O)c5ccccc5[C@@H]4C3=C(O)C2)cc1OC 100750393 SBSGQJMKZQKZQW-XGCWNURASA-N 452.510 5.881 0 40 JKAB biogenic CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C)cc4C)[C@@H]3C2=O)cc1 101214998 YLBGUIGLMBCHGJ-GSDHBNRESA-N 456.542 5.143 0 40 JKAB CCOc1ccc(NC(=O)C(=O)[C@H](C(=O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)cc1 103014495 QTEXSGJHQLZBJL-LSYYVWMOSA-N 493.515 5.157 0 40 JKAB O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4c(F)cccc4Cl)C3=O)o2)cc1Cl 106736283 QVWXZSYAYCQIJE-OCKHKDLRSA-N 492.311 6.327 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1Br 106740472 FTELGXFVOMXIJT-MFOYZWKCSA-N 470.747 5.877 0 40 JKAB CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c(=O)cc21 106898096 CTNUAEJOVUZVNR-MUNRUJSPSA-N 492.660 5.351 0 40 JKAB biogenic O=C1S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1ccc(F)cc1Cl 205698671 AFAWSTBXZNMGJE-VXLYETTFSA-N 492.753 6.738 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc(Br)c1O 214122506 BKTHGNBHAZMBQI-OVCLIPMQSA-N 454.729 5.053 0 40 JKAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc(C(C)(C)C)cc1 216433046 CDHJUYVWECZXOF-SFHVURJKSA-N 477.070 5.057 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223025758 KLTUJTUDVMMECF-HHHXNRCGSA-N 490.669 5.645 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 223132008 YMQMQTHZXKFPBJ-AREMUKBSSA-N 460.643 5.172 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223246035 WVHOHVJTUUYTGM-GOTSBHOMSA-N 455.027 5.228 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 223396888 RVPZMVGIPLBLLP-AREMUKBSSA-N 493.047 5.420 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)c(C)c1 223686552 AZOYWDRTPDYFHC-FIPFOOKPSA-N 490.619 5.376 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 223738985 PQEWKRCHNYCCFH-VWLOTQADSA-N 482.665 5.449 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 223748697 SEFVKTFIXOJSRO-QHCPKHFHSA-N 461.071 5.605 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223789839 FDBBCLNZRJHARO-UIOOFZCWSA-N 472.614 5.717 0 40 JKAB Cc1cccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223805177 KGXRPNKQOFBACL-FQEVSTJZSA-N 457.014 5.284 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223815916 AAXORGYCNQGWPV-MUUNZHRXSA-N 474.620 6.071 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC1CCCC1 223827673 FLQDZPWPDRINOM-LJQANCHMSA-N 457.014 5.318 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1 223890292 UXCWPLOPLHQROR-INIZCTEOSA-N 497.886 5.279 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1 224353651 JSZCDBWPUOHTDZ-GOSISDBHSA-N 481.489 5.974 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 224395501 JNUOMATZOIMVBU-FQEVSTJZSA-N 453.435 5.170 0 40 JKAB CSc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1NC(=O)C(C)C 224495455 JWSSKUTUOJVCLF-UHFFFAOYSA-N 468.644 5.394 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 224519520 NVECTVNCUDWWNU-QFIPXVFZSA-N 491.495 5.262 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)ccc21 224628780 SLZVCDOLKXBUQK-UHFFFAOYSA-N 485.556 5.278 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)c1 224696972 ALIYTGRPXXIVKN-QHCPKHFHSA-N 450.623 5.165 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1OCC 224753122 JAWRDUGFBODEPM-QHCPKHFHSA-N 494.676 5.591 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224782490 WBXGIKCOOVIYCV-AREMUKBSSA-N 463.021 5.356 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(C(C)C)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224786428 GLDFXAMSGGEIEJ-GDLZYMKVSA-N 486.656 5.662 0 40 JKAB COc1ccc(CN(C(=O)CSCc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224976282 FDPPIDCCKUPQOW-NRFANRHFSA-N 468.663 5.103 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225044548 AQDDVIPYHDBGSX-FCHUYYIVSA-N 485.628 5.221 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)N[C@H](C)CC)cc1OCC 225083595 PVKCZARXATZLLV-FGZHOGPDSA-N 468.638 5.057 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 225137742 WCDNDGHTGMHYDL-JKSUJKDBSA-N 485.452 5.698 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225299858 TZOIBSKZABEJQO-MOPGFXCFSA-N 491.503 6.556 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n(-c2ccccc2)c1C 225358883 FNRKQSMSBHTMBB-VMPREFPWSA-N 496.680 6.762 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 225512408 HLRFGNGZCLMTNN-YKSBVNFPSA-N 459.030 5.530 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 225637599 ITAYKKUXVLFXEN-FNZWTVRRSA-N 465.037 6.148 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 225688133 XVPGNJUQKZVVPN-JPYJTQIMSA-N 495.516 6.339 0 40 JKAB CN1CCC(Oc2ccc(CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)CC1 225772570 HBTBEFIIDCMDLV-UHFFFAOYSA-N 457.949 5.318 0 40 JKAB CCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225786734 ZSWZTGJPNNYVJH-UHFFFAOYSA-N 473.019 5.436 0 40 JKAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl)c1ccc(C)cc1 225803309 UWPHMCWQXCPWSJ-NRFANRHFSA-N 487.046 5.503 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 226017066 RDEDYMORKNCSTA-KRWDZBQOSA-N 489.424 5.162 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc3sncc3c2)C2CCCCC2)c(C)c1 226042620 LMJDGQPGFZVHNF-UHFFFAOYSA-N 471.648 5.184 0 40 JKAB Cc1ccc2[nH]c(C(=O)N(CC(=O)O)Cc3ccc(Br)cc3F)c(-c3ccccc3)c2c1 257251767 JSCOOYIAWXHZQH-UHFFFAOYSA-N 495.348 5.772 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408553215 PCOXWACAVYTJSE-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1NC(=O)c1ccc(Cl)cc1 408558215 PWCWLVCNLFKUME-UHFFFAOYSA-N 499.803 6.099 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(OCC)c(NC(=O)c3ccccc3F)c2)cc1 408558902 UKRINTPEZDJXTQ-UHFFFAOYSA-N 470.566 5.620 0 40 JKAB CCn1c(-c2ccc(Br)cc2)c(C)s/c1=N\C(=O)c1ccc(Cl)cc1Cl 408562517 QMZHZTOBISEFDG-NMWGTECJSA-N 470.219 6.355 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)c1ccc(Br)cc1 408597428 ZGZRVLSNEQWPRZ-UHFFFAOYSA-N 482.403 5.768 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCCCCC1)c1ccc(C)c(C)c1 408613551 VNUAXMHIAOCMIQ-UHFFFAOYSA-N 472.651 5.045 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 408624723 UAGLNSSAEYQZMM-UHFFFAOYSA-N 494.613 5.622 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2C)c(C)c1 408629815 IKBUTYBQWSNRMD-UHFFFAOYSA-N 486.593 6.457 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccc(Cl)cc2)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 408632624 FWZFVQITHSJQSW-BKUYFWCQSA-N 499.375 6.840 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 408635728 HVENKTMTYKDDQB-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB O=C(COC(=O)CCCC(=O)Nc1ccccc1Cl)Nc1ccc(Oc2ccccc2)cc1 408668608 VFZZQFAWBWYNHO-UHFFFAOYSA-N 466.921 5.423 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Br)cc2)cc1 408676988 PGWRAAPCJWXRMZ-UHFFFAOYSA-N 463.331 5.589 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccccc2)n1 408696725 DUHHRAMBGVDZOL-UHFFFAOYSA-N 495.808 6.726 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(C)ccc3C)n2)c1 408699932 XJWKCZLVTOTWKJ-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN3c4cccc5cccc(c45)S3(=O)=O)ccc21 408704042 IWHDIGACQSPZMV-UHFFFAOYSA-N 483.593 5.895 0 40 JKAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 408706344 FDBNAYLTPDCXRW-HSZRJFAPSA-N 488.993 5.254 0 40 JKAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1 408751193 XNXFAYWNXQSGCF-SFTDATJTSA-N 476.623 6.571 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)c(Br)cc1OCc1ccccc1 409069427 XQPBISBZYNTVCK-YBFXNURJSA-N 462.365 5.483 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1 409105028 HUTRPRIARANYPQ-UHFFFAOYSA-N 463.006 5.805 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409128560 POMGYSLBJNUTNB-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 409144681 ZUAYPAADCVWOGZ-XMMPIXPASA-N 499.991 6.264 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C 409345062 LHLHIENGHCXXNU-UHFFFAOYSA-N 481.405 5.139 0 40 JKAB CCOc1ccccc1CC[C@@H]1O[C@@H]2c3cccc(C(C)C)c3OC(C)(C)[C@H]2C[C@@H]1C(=O)O 585264765 LOHYMQUKNGAHAR-MTTURAJASA-N 452.591 6.160 0 40 JKAB C[C@@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccccc3Cl)ccc2O1 585266984 HWACEPGIICVEEX-HHHXNRCGSA-N 498.406 6.047 0 40 JKAB Cc1cncc(NC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCC2)CCCCCO3)c1 643580317 UKQMAAUHVHUFRO-UHFFFAOYSA-N 469.629 6.150 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583123 IIZKACIFJODGRS-NDEPHWFRSA-N 498.667 6.164 0 40 JKAB COc1ccc(-c2cccc(C(=O)Nc3nc4ccc(C(=O)N5CCOCC5)cc4s3)c2C)cc1 643587095 UHTAONNJWFKEFQ-UHFFFAOYSA-N 487.581 5.005 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccccc2)cc1OC 645825 FOUDLWAHEGSUMQ-UHFFFAOYSA-N 458.514 5.112 0 40 JKAB biogenic COc1ccc(O[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 719133 XMVPCSAEOMWYRH-PKTZIBPZSA-N 473.447 5.267 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)cc2c1 884582 ODBBCEXXWIAWDD-UHFFFAOYSA-N 451.592 5.745 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1 924627 HCVBCDXWGPOIBC-UHFFFAOYSA-N 482.613 5.276 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccc(C)cc2)cc1 925383 UVDLLDFQGNZOFB-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB COc1ccc(CCN(C(=O)c2ccccc2F)c2nc(-c3ccc(C)cc3)cs2)cc1OC 932732 XGOHYOMZEIZVAB-UHFFFAOYSA-N 476.573 6.164 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccccc2)cc1OC 1224392 BEDNJKFYCHAPDC-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB CC[C@H](OC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1)C(=O)c1ccccc1 1268898 YITZVRYWNWSJET-NRFANRHFSA-N 492.325 5.068 0 40 JKAB CC(C)[C@@H]1Cc2c(sc3nc(SCC(=O)Nc4ccccn4)n(C4CCCCC4)c(=O)c23)CO1 1306020 HEBMQVDKQSXPDZ-SFHVURJKSA-N 498.674 5.186 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cccs2)cc1 1333472 MRUYRZVNLSLEFO-HSZRJFAPSA-N 452.645 5.951 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CCc1cccs1)Nc1ccc(Cl)cc1 1442550 XUOMTBLHVYVDQX-FQEVSTJZSA-N 488.009 5.114 0 40 JKAB Brc1ccc2nc(N(Cc3ccccc3)c3ccccc3)nc(-c3ccccc3)c2c1 1831426 IEBFTDDHIGTBAA-UHFFFAOYSA-N 466.382 7.398 0 40 JKAB O=C(N[C@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 2054605 MXTRSCQSNVPRDU-AWEZNQCLSA-N 490.534 6.006 0 40 JKAB Cc1cccc2c(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)cc(-c3ccccc3)nc12 2078588 YOGUDZVPQIXAJW-UHFFFAOYSA-N 464.952 7.908 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccccc1-2 2104295 YQMYCVMYPQCEAL-XMMPIXPASA-N 478.574 5.384 0 40 JKAB CCc1cc(OC)c(OC)cc1[C@@H](Cc1ccccc1)NC(=O)c1cccc(Br)c1 2127248 PPAWMJOEOIIPTE-JOCHJYFZSA-N 468.391 5.743 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC(=O)c1ccccc1Cl 2201217 RTXORWZQECIAKK-UHFFFAOYSA-N 490.939 6.365 0 40 JKAB biogenic CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCc1c(F)cccc1Cl 2204112 IQARTUUVKFSADQ-UHFFFAOYSA-N 480.919 6.474 0 40 JKAB biogenic COc1ccccc1NC(=O)CSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCC3 2233824 FFYFLBMQKFMBBC-UHFFFAOYSA-N 478.643 5.666 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 2240654 IQBYYSGMAOOFAK-ZEQRLZLVSA-N 477.351 5.806 0 40 JKAB Cc1cc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)ccc1Br 2247973 RABGPIRXKHEUBU-UHFFFAOYSA-N 494.190 6.469 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@]3(c3ccccc3)C2=O)cc1 2377891 LMVBGQWMUPPPGU-WTNLLYQRSA-N 490.559 5.458 0 40 JKAB O=C(N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2386068 LFDWCUHMDBIXPE-NDEPHWFRSA-N 495.531 5.719 0 40 JKAB CCn1c(=O)c2c3c(sc2n2c(SCc4ccc(Cl)cc4Cl)nnc12)CCCC3 2403590 YHDXEVPTMHMEOM-UHFFFAOYSA-N 465.431 5.604 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)NC2CCCCC2)CCCC3)cc1 2412184 VHCMLZNGXDICAM-UHFFFAOYSA-N 481.640 6.791 0 40 JKAB COc1ccc(OC)c(-n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)c1 2427151 NWEBBGACLKWHQX-UHFFFAOYSA-N 467.529 5.042 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N1CCCc2ccccc21 2628220 UEBFESQTEVQVTB-GOSISDBHSA-N 484.581 5.123 0 40 JKAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C(C)C)cc1)cn2Cc1cccc(F)c1 2694417 RSCZBNACTNYENB-UHFFFAOYSA-N 465.546 5.154 0 40 JKAB FC(F)[C@H]1C[C@H](c2ccccc2)Nc2c(-c3nc4c5c6c(sc5ncn4n3)CCC6)cnn21 2786771 QSQHUNHVGVKJON-HZPDHXFCSA-N 463.517 5.054 0 40 JKAB CCOc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(OC)c(OC)c2)N3)cc1 3012184 ZTBAWLYPLIPAEA-UWJYYQICSA-N 490.482 5.212 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 3069990 KCSAWXAIVCRIJE-UHFFFAOYSA-N 461.320 7.314 0 40 JKAB Cc1c(Sc2ccc(Cl)cc2)c2ccccn2c1C(=O)c1ccc(C(=O)c2ccccc2)cc1 3169078 QSMOTYFHMVQWTJ-UHFFFAOYSA-N 482.004 7.514 0 40 JKAB CCOP(=O)(OCC)[C@H](NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)c1ccccc1 3236399 LKQLDUFOJNXRCP-QHCPKHFHSA-N 483.530 6.090 0 40 JKAB Cc1cc2nc(Nc3ccccc3C)c(NS(=O)(=O)c3cccc(Cl)c3)nc2cc1C 3283332 ZRTQNINZWBQCPP-UHFFFAOYSA-N 452.967 5.753 0 40 JKAB CNC(=O)[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1C(C)C)C(C)=O 3298992 RNZKROYCHCGPIV-LJQANCHMSA-N 477.417 5.160 0 40 JKAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CC(c3ccccc3)c3ccccc3)cc2)nc(C)n1 3359437 NVEBRYLRUSSLHT-UHFFFAOYSA-N 486.597 5.055 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CSC(c1ccccc1)c1ccccc1 3424196 KGIMQBFJMIPRRT-UHFFFAOYSA-N 497.458 5.677 0 40 JKAB O=C(c1cccs1)N(CCN(Cc1ccccc1)C(=O)c1cccs1)Cc1ccccc1 3664804 DHTKWALIVSLILE-UHFFFAOYSA-N 460.624 5.795 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2n[nH]c3ccccc23)n1-c1ccccc1 6016745 SNSSXPSLXQCRHS-IBGZPJMESA-N 482.613 5.040 0 40 JKAB Cc1cccc2cc(CN(C3CCCCC3)S(=O)(=O)c3ccccc3Br)c(=O)[nH]c12 6443329 KIYNVLWQNGEXAD-UHFFFAOYSA-N 489.435 5.123 0 40 JKAB CC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc21 8426076 LNJSDXHOMMETGG-UHFFFAOYSA-N 461.469 5.190 0 40 JKAB Cc1ccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(N4CCCC4)c(F)cc3c2=O)cc1C 8596567 AEDZBVFNSGHPKL-UHFFFAOYSA-N 490.600 5.239 0 40 JKAB CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCc2ccccc2)cc1 8606540 RTOFXICGZBXNHH-LJAQVGFWSA-N 497.595 5.722 0 40 JKAB aggregator COc1ccc(-c2cc(-c3nnc(COC(=O)CC4CCCC4)o3)c3ccccc3n2)cc1OC 8685271 MOFCLJGTXXNELZ-UHFFFAOYSA-N 473.529 5.593 0 40 JKAB Cc1ccc([C@H]2CN3C(=O)CN(Cc4ccccc4Cl)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789080 UUHGACYTPMYDOY-MNNSJKJDSA-N 483.999 5.361 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1F)c1ccc(Cl)cc1 8810073 BBLOEVFOCBEPSN-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 8837094 UWPWSEGRLOQFJA-AHKZPQOWSA-N 461.005 7.279 0 40 JKAB O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)c1ccc2c(c1)OCCO2 8883068 PMJTXOPDNVVLED-UHFFFAOYSA-N 454.360 5.161 0 40 JKAB COc1c(C(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)cc2ccccc2c1Br 8899523 FUTBFLXSQBGYFN-UHFFFAOYSA-N 487.353 6.349 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)c(O)c2)cc1 9064778 ANBFYQGEEXEISL-UHFFFAOYSA-N 459.571 6.013 0 40 JKAB O=C(NC(=S)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl)c1ccc(F)cc1 9138394 PLUIJIKIACMFSD-UHFFFAOYSA-N 498.388 5.060 0 40 JKAB COc1ccccc1-c1noc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)n1 9185012 USXBYEVVZAWHJD-UHFFFAOYSA-N 475.961 5.939 0 40 JKAB COc1cc(-c2c(NC(=O)c3ccc(F)cc3)sc3ccccc3c2=O)cc(OC)c1OC 9253572 IUZAODVTBUNOIV-UHFFFAOYSA-N 465.502 5.346 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nnc2-c2cccc(C)c2)cc1 9309219 NVUCLQODOBWGQF-UHFFFAOYSA-N 487.629 5.438 0 40 JKAB COc1cccc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2cccc3ccccc23)c1 9327743 YYERKYPSKZJZDJ-UHFFFAOYSA-N 455.897 6.528 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@]2(O)C(F)(F)F)c1 9369677 CFPRXVFUPHJVQS-NRFANRHFSA-N 454.876 5.038 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 9438842 DRNSCHAKJPOVBN-GXTWGEPZSA-N 475.323 6.472 0 40 JKAB CCCc1nc2sc3c(SCc4c(Cl)cccc4Cl)ncnc3c2c2c1CCCC2 9462536 NQABUQGMDPHHOP-UHFFFAOYSA-N 474.482 7.670 0 40 JKAB COc1ccc2c(CC(=O)Nc3ccc(C)c(S(=O)(=O)Nc4ccc(C)cc4C)c3)coc2c1 9511924 UCODENGHUBQREI-UHFFFAOYSA-N 478.570 5.349 0 40 JKAB Cc1cc(S(=O)(=O)[C@H](CNC(=O)c2ccccc2C(F)(F)F)c2cccs2)ccc1F 9569342 WLWLOYQGYNQCGM-LJQANCHMSA-N 471.497 5.159 0 40 JKAB C[C@@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(=O)N1CCc2ccccc21 9644383 JUWSINUHDMYKIN-RTBURBONSA-N 479.625 5.023 0 40 JKAB CC(C)[C@H](C)NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1 9661975 NTQBLANANFRJQK-KRWDZBQOSA-N 487.467 5.203 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N[C@@H]1CCSc2ccccc21 9885558 VIKJLOAOMBIRTB-LJQANCHMSA-N 462.600 5.032 0 40 JKAB CCN(CC)CCN(C(=O)c1cc2ccccc2cc1OC)c1nc2ccc(OC)cc2s1 10066444 UHDNYFFIOZLRAC-UHFFFAOYSA-N 463.603 5.455 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 10111841 YXKPLGBBAGJIFT-QFIPXVFZSA-N 478.658 5.674 0 40 JKAB CC(C)S(=O)(=O)c1cccc(C(=O)N(Cc2ccncc2)c2nc3c(Cl)cccc3s2)c1 10254397 KGRRJROPPWPMFU-UHFFFAOYSA-N 486.018 5.374 0 40 JKAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 10405185 CJQMONLZPKRYMN-UHFFFAOYSA-N 451.586 5.341 0 40 JKAB CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1 12193998 DWNFCIDHHPYRCC-ILBGXUMGSA-N 453.369 6.943 0 40 JKAB CCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4cccc5ccccc45)=NN32)cc1 12436911 RWRKVLHJSPKAIA-BVRKHOPBSA-N 462.593 7.651 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)cc2)CC1 12493632 GVPKTGPERSXICV-UHFFFAOYSA-N 481.599 5.229 0 40 JKAB O=C(NCCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1 12585165 ZMZSXRWFOLMYTI-UHFFFAOYSA-N 483.804 5.420 0 40 JKAB O=C([C@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)c1ccccc1)N1CCCC1 12617986 BXFVDNSIVOGVPT-RUZDIDTESA-N 488.588 5.441 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)C(C)(C)Oc4ccc(Br)cc4)c3)oc2c1 12651320 BCZWNTXRGCFLHE-UHFFFAOYSA-N 499.792 7.015 0 40 JKAB C[C@@H]1CCC[C@@H](n2c(SCC(=O)Nc3nnc(-c4ccccc4)o3)nc3ccccc3c2=O)[C@@H]1C 12682827 IHGQNROXFJNAMJ-CBGDNZLLSA-N 489.601 5.175 0 40 JKAB Cc1sc2ncn(NC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)c(=O)c2c1C 12912167 ZTKAEKLAHBWHRL-UHFFFAOYSA-N 455.992 5.404 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 13037857 AIGWMPAPXDSVSB-UHFFFAOYSA-N 456.464 6.099 0 40 JKAB O=C(Cc1c[nH]c2ccccc12)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 13074635 HWZKKHCHVDERMA-UHFFFAOYSA-N 474.369 5.457 0 40 JKAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1NC(=O)c1ccco1 13145283 LTWAKFODDMEHBO-LJQANCHMSA-N 484.508 5.817 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2n1 13148747 XPTWPHQQJRIZSS-UHFFFAOYSA-N 497.222 6.905 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494955 HJEACZYHXYABNY-AREMUKBSSA-N 496.590 5.164 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O 13495890 ODGAMAUKNWVEDA-HHHXNRCGSA-N 484.648 5.443 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)[C@@H](c2nnnn2C2CCCC2)C(C)C)cc1 13499194 XZENPKRNNCSWKF-MUUNZHRXSA-N 498.675 5.954 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)Nc3ccc(Cl)cc3)cnc2n1Cc1ccccc1OC 13500052 DPVMPVJGSMVXHY-UHFFFAOYSA-N 477.996 6.437 0 40 JKAB COc1ccc(CN(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2C)cc1 13502165 HJPKQZCMBBNVHA-HHHXNRCGSA-N 471.601 5.231 0 40 JKAB CCOc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@H]3c2ccccc2OC)cc1OC 13811422 BDIZVKCFHCQOAW-NSOVKSMOSA-N 496.567 5.215 0 40 JKAB O=C(CSc1ccccc1C(=O)N[C@H](c1ccc(Cl)cc1)C1CC1)NCc1ccco1 14182943 OUDVOJHBPYUILN-QHCPKHFHSA-N 454.979 5.223 0 40 JKAB C[C@@H](Sc1nnc([C@@H](C)Oc2ccccc2F)o1)C(=O)Nc1ccccc1-c1ccccc1 14242948 MDYJASFNUIPNBW-IAGOWNOFSA-N 463.534 6.135 0 40 JKAB CN1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2Cl)CC1 14273657 OBVYTFMJWCUYQF-UHFFFAOYSA-N 464.780 5.911 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1 14275634 JQHXZHYNKQZZDR-QHHAFSJGSA-N 477.225 6.436 0 40 JKAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 14276398 PMMWOSDVSBYZHC-UHFFFAOYSA-N 484.610 5.263 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3cc(Cl)cc(Cl)c3OC)cc2Cl)CC1 14279262 YZVSBWBCSHZMSO-QPJJXVBHSA-N 496.822 5.366 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 14404971 RAENBRZEFMBKGV-UHFFFAOYSA-N 479.367 6.301 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c3ncsc23)cc1 15729835 BIAISFCYIXNQFL-UHFFFAOYSA-N 457.964 5.027 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 16042152 KHUGBWSUECKNKS-NPMXOYFQSA-N 485.964 5.958 0 40 JKAB biogenic COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1OC 16323127 IBPYXIGGEYKJLY-UHFFFAOYSA-N 491.613 5.380 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1CCc1ccccc1 16752274 RQNAETQGGBHHED-JOCHJYFZSA-N 450.321 5.888 0 40 JKAB CCOc1ccc(C2=NN(c3nc(-c4ccc(F)cc4)cs3)[C@](O)(C(F)(F)F)C2)cc1 16956963 WFQOUTZGJVSLRW-HXUWFJFHSA-N 451.445 5.213 0 40 JKAB O=C1C[C@H](C(=O)Nc2cccc(C(=O)N(C3CCCCC3)C3CCCCC3)c2)C2(CCCC2)O1 16957142 RMFAHTMXLOOHSO-XMMPIXPASA-N 466.622 5.609 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 17201247 OVGSIJKASLTKNL-UHFFFAOYSA-N 491.638 5.780 0 40 JKAB O=C(CSc1nnc(NCc2ccco2)s1)N1c2ccccc2Sc2ccccc21 17982936 JMQQIJLJPVRNBF-UHFFFAOYSA-N 452.586 5.665 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2cc(C34C[C@@H]5C[C@@H](CC(Br)(C5)C3)C4)ccc2C)c1 18269573 KXFUPUONGXHCSX-LJQDGHHOSA-N 484.434 6.250 0 40 JKAB Fc1ccc([C@H](c2nnnn2C2CCCCC2)N(Cc2ccccc2)Cc2cccs2)cc1 20098733 AZTYYGMDTOFYPI-RUZDIDTESA-N 461.610 6.171 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 20239828 AAANASICVRHZOR-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4OC)cc3)nc2c1 20342432 JNZCJJZLEVTLGY-CQSZACIVSA-N 469.368 7.576 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OC3CCCCC3)cc2)cc1 20412257 XGIZGTPETDINBU-UHFFFAOYSA-N 454.592 5.482 0 40 JKAB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1ccc(-c2ccc(Br)cc2)o1 20529129 FTEZAHSKCLEDDH-UHFFFAOYSA-N 466.320 5.128 0 40 JKAB C[C@@H](NC(=O)c1ccccc1SCC(=O)N(C)C1CCCCC1)c1cc2ccccc2o1 21557450 LGTPPPFOJGSKHZ-GOSISDBHSA-N 450.604 5.807 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)C(C)(C)Oc4ccc(Br)cc4)c3)oc2cc1C 21578880 WFYNMGGNROJRTO-UHFFFAOYSA-N 493.401 6.979 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3n2)cc1 21596031 IBCKXBBWKPPSSQ-DTQAZKPQSA-N 479.565 5.515 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccc(C(C)C)cc2)cc1 22275728 OTZJJUHFSQNKSP-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2cc(C)cc(C)c2)cc1OC 22278521 YBKBUVVGLSCLMX-UHFFFAOYSA-N 496.629 5.278 0 40 JKAB COC(=O)c1cccc(Cn2nc(-c3ccc(OC)cc3)c(Cl)c2-c2ccc(OC)cc2)c1 22571498 WTOBNSUJAWWRSL-UHFFFAOYSA-N 462.933 5.723 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)Cn1cc(C=O)c2cc(Br)ccc21 22573044 MURHGOCUHNUQOO-UHFFFAOYSA-N 464.157 5.234 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc(C)c(Cl)c2)cc1 22713135 SSMISMLYACIPQZ-UHFFFAOYSA-N 476.787 6.979 0 40 JKAB C[C@@H](NC(=S)Nc1ccc(Cl)cc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182566 LKJLMICAFMPHBE-HXOBKFHXSA-N 489.085 5.779 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c2ccccc2S1 24876208 UDFVTXOFEJFCFF-DLBZAZTESA-N 485.654 5.039 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N2CCCC2)cc1 28294749 WVMDMGLGEFJBRQ-JCMHNJIXSA-N 469.368 5.955 0 40 JKAB Cc1cc(C)n(C[C@@H](C)Cn2c(C)c(C)c3cc(CN4C(=O)c5ccccc5C4=O)ccc32)n1 28297148 NLIIHBZZMGZYLD-KRWDZBQOSA-N 454.574 5.204 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1 32115197 NUTOANUFDKYYOL-UHFFFAOYSA-N 487.915 5.952 0 40 JKAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(Cl)c(Cl)c3)N(c3cc(Cl)cc(Cl)c3)[C@H]2C1 32640830 PTJQDVGGDZWPAD-IRXDYDNUSA-N 496.268 5.575 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1cc(F)cc(F)c1 32865617 LYJWBCAOMGMAGH-JOCHJYFZSA-N 494.567 5.177 0 40 JKAB Cc1nc(COc2cccc(/C=C/C(=O)NC[C@H](C)c3nc4ccccc4n3C(F)F)c2)cs1 32903823 HQEIVCJQHMIMTD-OFAQMXQXSA-N 482.556 5.708 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 33141805 QFASJSHXTZOKKQ-UHFFFAOYSA-N 492.622 5.713 0 40 JKAB COc1ccc(-c2noc(CSc3ccc(-c4cccc(Br)c4)nn3)n2)cc1OC 33262450 XNBYSHUXJLSEKK-UHFFFAOYSA-N 485.363 5.266 0 40 JKAB CCOC(=O)c1ccc(CC(=O)N[C@H](CC(C)C)c2ccccc2N2CCCCC2)cc1OCC 34135601 FTCMVLQJMIXDSI-RUZDIDTESA-N 480.649 5.698 0 40 JKAB in-vitro C[C@]12CC[C@@H]3c4ccc(O[C@@H]5CCCCO5)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O[C@H]1CCCCO1 34656047 TZVFNUBGWDFYRL-QFSHMMABSA-N 454.607 6.000 0 40 JKAB in-vitro CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@H](Nc1ccccc1C(F)(F)F)C(Cl)(Cl)Cl 35047583 VXKWFFYOIFTXMQ-LQJRIPTKSA-N 498.587 6.521 0 40 JKAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(Cc4cccc(C(F)(F)F)c4)c3c2=O)cc1 35400635 MAFJCMPBMFPMIL-UHFFFAOYSA-N 477.486 5.784 0 40 JKAB O=C1N/C(=N/c2ccccc2Br)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1 35646084 RHCRVOGTWZBECZ-WQRHYEAKSA-N 459.752 6.254 0 40 JKAB O=C(N[C@H](CSCc1ccccc1)C(=O)OCc1cnc(-c2ccccc2)o1)c1ccccc1 36612819 AHHSIFXOJSVRFP-XMMPIXPASA-N 472.566 5.117 0 40 JKAB Cc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccc(Cl)cc45)ccc32)c1-c1ccc(Cl)cc1 40396012 CJNVPWGCMWDUPO-UHFFFAOYSA-N 489.366 5.445 0 40 JKAB O=C(CCSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 59291647 SMXQUIMJABBMKG-UHFFFAOYSA-N 453.029 5.026 0 40 JKAB O=C(O)c1ccccc1C(=O)Nc1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 59417542 OOFLBRLHWHCZSL-UHFFFAOYSA-N 489.405 6.846 0 40 JKAB Cc1cnn([C@H](C)[C@H](C)N(Cc2nc(-c3ccco3)oc2C)Cc2nc(-c3ccco3)oc2C)c1 69659400 DHRBIJQSLQMFJV-ZWKOTPCHSA-N 475.549 5.956 0 40 JKAB O=C(O)CCCC(=O)N1N=C(c2ccsc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 71924249 DGSHAEZJBAAFEO-XMMPIXPASA-N 484.581 5.533 0 40 JKAB Cc1csc(Sc2ccc(NC(=O)c3sc4ncn(C)c(=O)c4c3C)cc2Cl)n1 72318918 SHVWYGAHPCLTSG-UHFFFAOYSA-N 463.009 5.125 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@H](c2nc(Nc3cccc(C(F)(F)F)c3)cc(-c3ccncc3)n2)C1 72341349 ZKUYDTYHHBDQMV-KRWDZBQOSA-N 485.510 6.025 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(OCC(C)C)cc2)cc1 85879647 OGUMTHYLLNJXII-OAQYLSRUSA-N 486.520 5.650 0 40 JKAB biogenic CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)O)C[C@H](O)[C@]3(C)CC[C@]21C 87493049 JTBGJQZJEYVBJZ-TXBGRORVSA-N 472.710 6.204 0 40 JKAB CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@@H]13 100576556 FYZFYVOGEUZQNZ-DCMDJXMHSA-N 491.628 5.407 0 40 JKAB Cc1cc2c(cc1C)N(C(=O)CN1C(=O)[C@H]3CCCC[C@H]3C1=O)C(C)(C)c1ssc(=S)c1-2 100692574 QQKXMHSEYITKNI-GASCZTMLSA-N 486.684 5.580 0 40 JKAB COc1ccc(C(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1Br 101095253 GJCVGPVWEQDABU-UHFFFAOYSA-N 471.351 5.561 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc(Cc2ccccc2)n1C 101189364 AHVSAAXAVKGURN-UHFFFAOYSA-N 459.413 5.023 0 40 JKAB C[C@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)[C@@H]1C[C@@H]2CC[C@@H]1C2 101988436 JAPSCGSOTQKMDC-LOWDOPEQSA-N 468.932 5.685 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c3cc(Br)ccc3n2)c(C)c1 102651636 YYAVAIXCRFRQOA-GHDARCQNSA-N 477.446 6.836 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)cc1 102731218 NVTAQODLHBKFID-KMDXXIMOSA-N 497.378 5.833 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccc(O)cc4)CC3=Nc3onc(C)c32)c(OC)c1OC 102732217 YTYDTLNYYGHYBS-NYHFZMIOSA-N 462.502 5.322 0 40 JKAB O=C1C[C@@H](N2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccccc1Sc1ccc(Cl)cc1 103292324 QSOUIMPCQWABQT-HSZRJFAPSA-N 496.007 5.084 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 106535247 JGBAEQZSGKAWOY-NXNJFABFSA-N 486.930 5.041 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2c(Cl)cccc2Cl)C1=O 106716406 IEZMNICXVKLKLS-XKZIYDEJSA-N 472.393 7.172 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCc1ccc(F)cc1 107042574 CASKOOQYBSLICI-UHFFFAOYSA-N 454.756 7.376 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 107757946 QRAWIFRMDRHDOM-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 145772025 QSMRURVSTHUKDX-UHFFFAOYSA-N 497.709 5.123 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(Cl)c1 222692155 TZEKDZWRFVEUTD-HSZRJFAPSA-N 499.836 5.031 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 222726723 FNTNZYOVMZZCGP-CQSZACIVSA-N 473.853 5.682 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222744196 MUGCHZURIQXMKP-NDEPHWFRSA-N 474.620 5.397 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1ccc2c(c1)CCCC2 222928821 RTMOIAVYKBZANT-KRWDZBQOSA-N 451.950 6.426 0 40 JKAB CC[C@@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(C)cc2)c1)c1ccc2c(c1)CCCC2 223123257 TVPOZQUWMUYURG-HHHXNRCGSA-N 476.642 5.580 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1 223204173 ZIKYQXYPDSNFMP-ROUUACIJSA-N 477.468 5.014 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 223292894 XCDYADOOLANOBO-UFHPHHKVSA-N 456.630 5.401 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 223317437 XZYSNHWIIKJZGA-QFIPXVFZSA-N 461.071 5.853 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 223357419 MUYNAKNMWJQNAJ-NRFANRHFSA-N 451.394 5.014 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 223379619 ZMUNYVRVCHIWLG-GOSISDBHSA-N 481.489 6.118 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccccc1 223401213 KCMJTDAFKRBABQ-ZEQRLZLVSA-N 480.420 6.821 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 223780541 RURBYQXWAPLPFJ-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 223850092 WJQWWSXFICQNJC-XZOQPEGZSA-N 481.408 6.062 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 223914634 WCTHYJKTRFFXMN-IBGZPJMESA-N 451.032 5.176 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 224011127 GUWGXUWEJIQROO-QGZVFWFLSA-N 463.405 5.157 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224037386 IGUIGXCOJVYISM-RPBOFIJWSA-N 499.548 5.034 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)c(Cl)c3)ccc2C)cc1C 224140423 GBGSTNFUEYTFTP-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224255789 CEZNXODQPRFILC-SANMLTNESA-N 476.592 5.068 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)c1 224314584 FSOZILCFNRLJMZ-JWQCQUIFSA-N 457.624 6.620 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 224419741 KPCOHMDQRGMTEW-IBGZPJMESA-N 485.455 6.269 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1C 224474913 CDQLOBXNWGKSOE-DQEYMECFSA-N 459.018 6.320 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)cc1 224505168 GWWBPWYPGIMYJX-DHIUTWEWSA-N 493.405 5.951 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccc(C)c(C)c1 224618371 OUDZKQUDCGUKSH-UHFFFAOYSA-N 458.385 6.518 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccs3)cc2)cc1 224726399 PYEXKBURDCHTJC-ZEQRLZLVSA-N 459.596 6.121 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224810323 NUOYWIJHCXBJRK-MUUNZHRXSA-N 472.629 5.155 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224861167 PNUFORRPLIMYHG-GDLZYMKVSA-N 498.667 5.690 0 40 JKAB CCCCc1ccc(N(Cc2ccc(C(=O)NCCOc3cccc(C)c3)cc2)S(C)(=O)=O)cc1 224884635 HEYLEFXIFBVFJZ-UHFFFAOYSA-N 494.657 5.113 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)S(C)(=O)=O)c1 224891894 IEZZFXCNQBEHMP-UHFFFAOYSA-N 492.519 5.421 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)ccc1Br 224926196 WVSIAAOMQJWRID-PKTZIBPZSA-N 483.479 6.329 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 224929073 ZEMQRFJLPQXKCH-INIZCTEOSA-N 497.850 5.892 0 40 JKAB NC(=O)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)cc1 224944420 UEQTYBFBSCBCSY-UHFFFAOYSA-N 462.303 5.122 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 224999132 ZJTXPZYKHMAOMD-RTBURBONSA-N 497.433 5.313 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 225159824 FKEZNFWLJFXQCQ-DEOSSOPVSA-N 473.082 5.830 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 225208240 OTHVEWZAPKSVTF-VWLOTQADSA-N 454.586 5.241 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)C)cc1 225223929 UDNSOEGJPBSUFX-LJQANCHMSA-N 489.454 5.285 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225303812 SWJUWWQPNLOBQP-WJOKGBTCSA-N 496.695 6.243 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225338852 IKXNSJZIOQPERW-SJORKVTESA-N 495.447 5.275 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225420038 VLQQWVNLLJSKPL-JOCHJYFZSA-N 497.488 5.569 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225499191 CYTDQULTMBAMSU-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225579344 HBMSLNBPWDIGHL-UHFFFAOYSA-N 494.010 5.302 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 225612669 JGLHMFAABFAHAG-SANMLTNESA-N 497.466 6.092 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 225635772 SVORINNTFMZFSS-AREMUKBSSA-N 486.999 5.258 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 225638776 PWJNUTDMCLOXAY-JTSKRJEESA-N 465.034 5.434 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)c1 225651734 NAQJVKQGGFPDRQ-IZLXSDGUSA-N 495.652 5.490 0 40 JKAB COc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(Br)c(Cl)c1)CC(C)(C)O2 225682906 KLUUDMSROOCCAR-INIZCTEOSA-N 455.805 5.700 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)o1 225697985 KUURFBZRSQNPBK-RPBOFIJWSA-N 456.571 5.138 0 40 JKAB COC(=O)c1cn(C(=O)c2ccc(-c3ccc(Cl)cc3Br)o2)c2ccccc12 226766775 WWLGIQUWJXRVSP-UHFFFAOYSA-N 458.695 5.792 0 40 JKAB COc1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Br)cc3)ncc2C(=O)O)cc1 257249387 JICCDWUQEDPGOE-QFIPXVFZSA-N 482.378 5.073 0 40 JKAB CC(C)COc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(Cc2ccccc2)n1 257337964 YVGAKXDGQCFASU-UHFFFAOYSA-N 458.533 6.066 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC)c(NC(=O)c3cccc(Cl)c3)c2)cc1 408556885 FEVSTJDYRZIYTC-UHFFFAOYSA-N 474.966 5.191 0 40 JKAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1 408656445 SIPLGJFTYISHIA-CVWFHCBDSA-N 499.394 5.128 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 408661685 BUQHNPAQHPAFSV-SNYIIPAISA-N 465.590 5.717 0 40 JKAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 408662499 DWCSMDITLASZQY-UHFFFAOYSA-N 470.875 5.266 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3cccc(Cl)c3C)n2)c1 408699275 VWYNMPHMAZGRNL-UHFFFAOYSA-N 462.937 5.474 0 40 JKAB C[C@H]1[C@H]2C[C@@H](CC1(C)C)N(C(=S)Nc1ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c1)C2 408735969 ZABGIXVNHBCKKB-OPHFCASCSA-N 492.692 7.417 0 40 JKAB CCCSc1nc2ccc(NC(=O)c3ccccc3C(=O)NCc3ccccc3)cc2s1 408748211 ADJQVOKFEMCBHP-UHFFFAOYSA-N 461.612 5.981 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)cc1C 408750135 KTEXUAXOXYARFV-UHFFFAOYSA-N 461.612 6.205 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)S1 408804481 AIDXQLVPUULERN-UHFFFAOYSA-N 481.597 6.499 0 40 JKAB O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C/c1cc(Br)cc(Br)c1O 408838367 DURKXOQCNGUELK-YIXHJXPBSA-N 491.950 5.569 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1cccc(Cl)c1 408926964 WVLCIQFVOYAMFF-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2 408994597 GSBXBJIZSVDZMP-RTFZILSDSA-N 464.315 5.347 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 409002465 NPJJYCWWBMCSMX-MHZLTWQESA-N 470.594 5.190 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCc1ccccc1F 409009645 HINSCSKABIDQLU-SRZZPIQSSA-N 484.886 5.299 0 40 JKAB Clc1cccc(COc2c(Br)cc(Br)cc2CNc2ccccc2)c1 409120491 VZZIBAFRPOHLLT-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB Clc1ccc(NCc2cc(Br)ccc2OCc2ccc(Br)cc2)cc1 409182884 PNUNSDMQBOJGLI-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 409249308 KBOVDTXRHCJRTM-GOSISDBHSA-N 456.995 5.259 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)c1C 409350322 RQFBQXXLIMQBPM-CIAFOILYSA-N 466.946 5.892 0 40 JKAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2)cc1C 409378516 PMYSLYGQQHUGKA-ZDUSSCGKSA-N 491.824 5.003 0 40 JKAB c1ccc(CN2CCOCCOc3ccc(Nc4ccccn4)cc3Cc3cccc(c3)C2)nc1 643566554 SBJFHUBCEMGOGM-UHFFFAOYSA-N 466.585 5.222 0 40 JKAB Cc1cc(C(=O)N2CCOCCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C2)c(C)s1 2037884790 BLLNZSARFIKGBH-UHFFFAOYSA-N 498.648 6.069 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)cc1Cl 624635 SCJLSVIPIHMPFM-UHFFFAOYSA-N 498.029 6.006 0 40 JKAB COc1cccc(-c2ccc3c(N)c(C(=O)NCc4cccc(C(F)(F)F)c4)sc3n2)c1 661248 NJMLFBQBCKFDTM-UHFFFAOYSA-N 457.477 5.503 0 40 JKAB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Br)cc2)n2nc(-c3ccccc3)nc2N1 949727 NURIFORTYIEEAM-OAQYLSRUSA-N 487.361 5.030 0 40 JKAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c1 979727 RATDFKZPOCESSB-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3C)nc3ccccc3c2=O)cc1 1225045 ZRPSXZBOBVRIES-SFHVURJKSA-N 459.571 5.212 0 40 JKAB COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 1331712 OZPURQJMTKRUSR-MHZLTWQESA-N 470.594 5.390 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)c(C)c2)o1 1333642 GYBXALQFPOKXLG-VWLOTQADSA-N 450.604 5.642 0 40 JKAB O=C(Nc1ccccc1SC[C@@H]1CSc2nc3ccccc3c(=O)n21)c1ccccc1Cl 1406133 PHLVKMVVMAJFFS-OAHLLOKOSA-N 480.014 5.741 0 40 JKAB Cc1cccc(NC[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)c1C 1792905 WCSJZCNVIXUFNH-GDLZYMKVSA-N 496.654 8.218 0 40 JKAB O=c1ccc2ccc(Oc3ncnc4scc(-c5ccc(Br)cc5)c34)cc2o1 1895199 YFVDPBDYUOHABX-UHFFFAOYSA-N 451.301 6.020 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)COc1ccccc1C(C)C 1944375 DDRAWDUSPHIPSP-UHFFFAOYSA-N 483.586 5.750 0 40 JKAB CCCC[C@@H](CC)CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(C)c2)C1=O 2155155 PMOXYJGEPHCCRY-IKKNDMBGSA-N 457.618 5.378 0 40 JKAB biogenic CSc1nc(SCC(=O)Nc2ccc(Cl)cc2)c2c3c(sc2n1)COC(C)(C)C3 2235140 QNBWYPXVKPHLAI-UHFFFAOYSA-N 466.053 5.649 0 40 JKAB O=C(Cn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@H]1CS2)Nc1ccc(Cl)c(Cl)c1 2395296 QDEZDVNUPRLWTD-VOJFVSQTSA-N 479.410 5.102 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1 2407092 HFDMKFXIABCIDY-IBGZPJMESA-N 467.934 5.145 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2C(C)C)cc1 2431244 HPNIGMNUMWEBOV-UHFFFAOYSA-N 472.614 6.009 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccc(Cl)cc2)cc1 2453540 OLFOCRFTYVINCV-UHFFFAOYSA-N 477.033 6.552 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3c(C)cccc3C(C)C)CC2)c1C 2631390 GODWXGPQLHHKKS-UHFFFAOYSA-N 456.652 5.392 0 40 JKAB CCCOc1ccc([C@@H]2Nc3ccc(Br)cc3C(=O)N2c2cccc(F)c2)cc1 2744753 DTQKAZYHQUVHPY-JOCHJYFZSA-N 455.327 6.148 0 40 JKAB COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1ccc(C)cc1 2889749 OOISMWFKRHKCET-UHFFFAOYSA-N 460.349 5.290 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4)cc3N2)cc1 3010940 AYJUKOLVNGUETQ-WMZOPIPTSA-N 450.848 5.458 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4Cl)cc3N2)cc1 3011668 QHUJRBDZBVFPTD-FUHWJXTLSA-N 450.848 5.458 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccccc1OC(F)F 3289487 UEIOWWQIZGAVGU-UHFFFAOYSA-N 487.915 5.371 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 3299239 DJOHKWVQECDPGX-UHFFFAOYSA-N 464.974 5.602 0 40 JKAB COc1ccccc1-c1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccc(C)cc1 3323506 HRIBJHPLNUNJOG-UHFFFAOYSA-N 456.398 6.850 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccc(C(F)(F)F)cc3)oc2-c2ccc(OC)cc2)cc1 3344312 CCZGKKZNRFNXJC-UHFFFAOYSA-N 468.431 6.297 0 40 JKAB COc1ccc(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1OC 3365758 DSVCAEKIXWUBPL-UHFFFAOYSA-N 484.046 6.887 0 40 JKAB COc1cc(CN(C)C[C@@H](O)COc2ccc(C(C)(C)c3ccccc3)cc2)ccc1OC(F)F 3365972 FHPMXPBEPCULGG-HSZRJFAPSA-N 485.571 5.494 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2C)c(OC)c1 3415710 YKVRZSUUAYUFSA-UHFFFAOYSA-N 480.977 5.283 0 40 JKAB COc1ccccc1N1C(=O)c2ccccc2N[C@H]1c1ccc(-c2cccc(C(F)(F)F)c2)o1 3627209 LDIPDLGRZWLUON-XMMPIXPASA-N 464.443 6.745 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCc3ccccc3Cl)cc2)cc1C 3668658 PLCPTKNATBKIEL-NDEPHWFRSA-N 468.984 7.307 0 40 JKAB O=C(O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O 3882111 SHMQLCFNRHPQHR-GMAHTHKFSA-N 471.900 5.002 0 40 JKAB biogenic CCCC[C@H](CC)COC(=O)C[C@H](C(=O)OC[C@@H](CC)CCCC)P(=O)(OCC)OCC 4428658 AFEXHLCFNWEGEY-FDFHNCONSA-N 478.607 6.530 0 40 JKAB COc1cc(Nc2nc3c(N)cc(C(F)(F)F)cc3nc2-c2ccccc2)cc(OC)c1OC 5723085 CPENCQLCQQLXCD-UHFFFAOYSA-N 470.451 5.667 0 40 JKAB CC(=O)[C@]1(C)CC[C@H]2[C@](C)(CC[C@@]3(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@H]1CCC(=O)O 5742640 XPQHBSJTCFLKRX-VACYKWNBSA-N 458.727 7.912 0 40 JKAB O=S(=O)(c1cccc2nsnc12)n1c(COc2ccc(Cl)cc2Cl)nc2ccccc21 6198987 QCFVNBHEGLEREB-UHFFFAOYSA-N 491.381 5.164 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@@H]3C2=O)c1 8383348 PXTHNYSTAZNJGQ-YQVWZVKMSA-N 464.565 5.485 0 40 JKAB COc1ccc(-c2c3c(nc4sc(C(=O)c5cccs5)c(N)c24)CC[C@@H](C(C)(C)C)C3)cc1 8432495 SGDKKWNDMRPEJO-MRXNPFEDSA-N 476.667 6.998 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1[C@@H]1NC(=O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1 8722167 PUCRWIJBEXLCOR-XMMPIXPASA-N 490.032 5.308 0 40 JKAB COc1cccc2c(NC(=O)c3ccc(Br)cc3)c(C(=O)c3ccc(Cl)cc3)oc12 8769066 TUCLWBKAFMSACP-UHFFFAOYSA-N 484.733 6.341 0 40 JKAB biogenic COc1ccc(CN2C[C@H](c3nc4ccccc4n3Cc3ccc(C(C)C)cc3)CC2=O)cc1 8786799 YJUMTVRVFWLCMM-XMMPIXPASA-N 453.586 5.733 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1C 8832011 KKFDCFUAQUULLZ-UHFFFAOYSA-N 469.368 7.494 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c(Br)c4)cc3n2)cc1 8832167 OQDBQIZAPFAHKJ-UHFFFAOYSA-N 465.351 5.315 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(N3CCCCC3)n2C[C@H]2CCCO2)c2ccccc2)cc1 9058084 CMFVLHNJHICERB-RPWUZVMVSA-N 491.661 5.228 0 40 JKAB CCOc1cc([C@@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2Cc2ccc(F)cc2)ccc1O 9124319 LOHMXNRJNOJPGM-AREMUKBSSA-N 487.531 5.388 0 40 JKAB C=Cc1ccc(COc2ccc(-c3n[nH]c(C)c3Oc3ccc(C(=O)OCC)cc3)c(O)c2)cc1 9129553 SIBSEBKJCUMKPE-UHFFFAOYSA-N 470.525 6.282 0 40 JKAB CCOc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 9159338 CSKPKVXVAFYIKV-UHFFFAOYSA-N 472.570 5.004 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(SC)cc2)cc1 9159931 SVGYACHXVKDDJT-LADGPHEKSA-N 481.415 6.422 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9218973 LMOICIMCTJEOBC-GFCCVEGCSA-N 484.557 5.196 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N1c1ccc(F)c(F)c1 9225632 XXEWORXZTNGJDG-HSZRJFAPSA-N 456.901 5.098 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc5ccccc5cc4OC)cc3n2)cc1 9226812 TUKLKZFPAGUZKQ-UHFFFAOYSA-N 464.569 6.486 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c(C)c1 9233192 KCJBIBOFWMVBSX-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB O=C(Cc1cccc2ccccc12)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 9242299 JVFGWEOZMHOJIT-UHFFFAOYSA-N 453.523 5.349 0 40 JKAB CCn1c(SCC(=O)c2c(C)n(C)c3ccccc23)nnc1-c1cc(Br)ccc1O 9295554 AUFFFGMKAHPZOY-UHFFFAOYSA-N 485.407 5.208 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccc(Cl)cc2)cc1 9296219 KNQICWFGAYZINA-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(OC(F)F)cc3)=NN12 9301986 SDRHFZWQSGSKDH-IBGZPJMESA-N 478.337 5.016 0 40 JKAB CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 9344443 MHKQVTONMYJSJN-UHFFFAOYSA-N 490.559 6.932 0 40 JKAB CCOc1cc(C(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)cc(OCC)c1OCC 9404496 WTUZADJFHCHQJA-UHFFFAOYSA-N 481.618 5.684 0 40 JKAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 9424312 JZQHUOCERVLIIQ-FKBYEOEOSA-N 453.325 5.353 0 40 JKAB COc1cc(-c2c(NC(=O)c3ccc(C)cc3)sc3ccccc3c2=O)cc(OC)c1OC 9448609 RVGIKDIRGVXAJA-UHFFFAOYSA-N 461.539 5.515 0 40 JKAB COc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3ccc4ncsc4c3)nc12 9541331 CCSYQSNDPASSFY-UHFFFAOYSA-N 461.568 5.770 0 40 JKAB Fc1ccc(N2CCN(c3nc(Nc4ccccc4)c4cnn(-c5ccccc5)c4n3)CC2)cc1 9573543 TYMNBUMMAFWBHE-UHFFFAOYSA-N 465.536 5.025 0 40 JKAB CC(=O)NCCc1ccc(-c2csc(NC(=O)CCc3ccc(-c4ccccc4)o3)n2)cc1 9591372 NJYULKMKKFWWRO-UHFFFAOYSA-N 459.571 5.320 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccc(Br)cc2)cc1C 9599290 MPCJPQCJZPAEOE-UHFFFAOYSA-N 484.463 6.299 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(C(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1OC 9618493 DASXSCLBGKTKPM-IBGZPJMESA-N 484.552 5.366 0 40 JKAB Cc1cc(CSc2ccccc2C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)no1 9712474 JPTXXXAZEDRIQN-UHFFFAOYSA-N 459.575 5.513 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccncc2)n2nc(SCc3ccccc3F)nc2N1 9781233 NLCCDWOBKXDXTO-HSZRJFAPSA-N 486.576 5.341 0 40 JKAB COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1 9847042 SEOVROGCIFQWOL-UHFFFAOYSA-N 499.615 5.506 0 40 JKAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)CCCCC1 9957447 LDCUDGNNVBYOIB-UHFFFAOYSA-N 493.651 6.698 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(Cl)c4C)cc3C[C@H]2C)cc1 10326703 CSDRAMRCQKTEQP-MRXNPFEDSA-N 454.979 5.349 0 40 JKAB CC1CCN(CC(=O)N2N=C(c3ccco3)C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 10435189 ZEYBCPJIDABDPK-HHHXNRCGSA-N 493.611 5.542 0 40 JKAB CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)Cc3cccc4ccccc34)nc12 12361952 BWUWYAYDCQWMNK-UHFFFAOYSA-N 451.595 6.744 0 40 JKAB O=C(COc1ccc(Cl)cc1)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1 12469284 YSUXVXWAEYMBQF-UHFFFAOYSA-N 452.938 6.215 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12483188 CVCUVPHHVOGZGY-MHZLTWQESA-N 476.642 5.518 0 40 JKAB S=C(Nc1ccccc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 12524142 SYYDJKMBCPYRHT-BSUKRJNLSA-N 492.475 7.987 0 40 JKAB CCCCCCn1c(SCCN2C(=O)c3ccccc3C2=O)nnc1-c1ccc(Cl)cc1 12650069 BDYSYDKMCHFRQG-UHFFFAOYSA-N 469.010 5.567 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC(C(=O)Nc3ccccc3O)CC2)cc1 12746669 BOURKWNWSOMPJI-UHFFFAOYSA-N 482.584 5.104 0 40 JKAB CCc1ccc(Cl)c(CC)c1NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 12774745 WVXWFZPGRVCNRL-UHFFFAOYSA-N 458.008 5.603 0 40 JKAB CCCNC(=O)C1CCN(C(=O)c2cc3c(C)nn(Cc4ccc(Cl)cc4Cl)c3s2)CC1 12784063 WQNKBGAYAICWRE-UHFFFAOYSA-N 493.460 5.140 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N(C)Cc3cccc(Cl)c3)CC2)c2ccccc12 12795764 YEMVZYHESWYMQX-UHFFFAOYSA-N 450.966 5.013 0 40 JKAB O=C(CSc1ncnc2cc(-c3ccc(F)cc3)sc12)N(Cc1ccccc1)Cc1ccccc1 13129288 MGLJFOSMCVBNHN-UHFFFAOYSA-N 499.636 6.819 0 40 JKAB CC[C@@H](C)c1ccc(N/C=C2/C(=O)N(c3ccc(OC)c(OC)c3)C(=O)c3ccccc32)cc1 13129376 LCERGDQBMGVZQJ-ZDSQJECRSA-N 456.542 5.857 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2)Nc1ccc2c(c1)OCO2 13145436 UOZACTPNYWVQHH-XMHGGMMESA-N 478.504 5.246 0 40 JKAB CCc1sc(NC(=O)c2cc3cc(OC)ccc3o/c2=N\c2cccc(C)c2)nc1-c1ccccc1 13425285 JZJFBBZQXUMRFA-HYOGKJQXSA-N 495.604 6.920 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494784 NZKGOXUFRVTDAC-SANMLTNESA-N 470.621 5.400 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498854 MKBOTJAGOSZOPS-AREMUKBSSA-N 486.664 5.676 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500163 ZLFHBEYJKTYQAD-RUZDIDTESA-N 474.609 5.140 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccnc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500374 CZYYYMGWMHPLLR-RUZDIDTESA-N 487.652 5.071 0 40 JKAB CC(=O)N(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1cccc2ccccc12 13686187 ZBOIRTQQRAVCDP-QYVRTBTHSA-N 486.571 5.085 0 40 JKAB Fc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4c(c3)OCO4)=NN21 13759427 ZXHYFORMUQOXKD-WMZHIEFXSA-N 467.294 5.559 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)c1 13777144 RHEAEFIFVWSBLZ-BWKNWUBXSA-N 450.922 5.608 0 40 JKAB COc1ccccc1NC(=O)c1cc(SCC(=O)N(C)Cc2ccccc2)nc2ccccc12 14240944 GQDYKNFEPOGHMM-UHFFFAOYSA-N 471.582 5.246 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(-c2cccc(Cl)c2)o1 14272073 ADVLSCILMAYORJ-UHFFFAOYSA-N 465.361 7.782 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c1 14396268 VIUXEPXPPAWQKN-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB CCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc(C(C)C)cc1 15910959 SBCZRPCCEVXVGB-VWLOTQADSA-N 468.601 6.070 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)C12CC3CC(CC(C3)C1)C2 15978667 URQHSVOBTSKSAR-UHFFFAOYSA-N 485.669 6.454 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C2CCCCC2)cc1OC 15981726 WZRNAEUQGBOHLX-UHFFFAOYSA-N 494.661 6.124 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1c(F)cc(F)cc1Br 16194610 RPRQMLYFDQRAEI-UHFFFAOYSA-N 470.122 5.170 0 40 JKAB COc1cc(CNCCc2ccc(F)cc2)cc(Br)c1OCc1ccccc1Cl 16195774 TUPILVSIBOSWDO-UHFFFAOYSA-N 478.789 6.162 0 40 JKAB FC(F)(F)[C@@H]1CCCN(Cc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)C1 16695693 WUJNCELNKSPYHE-YLJYHZDGSA-N 456.302 5.831 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 16788684 KXYQXQSDEARWLI-UHFFFAOYSA-N 488.922 6.337 0 40 JKAB O=C(NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)C1(c2ccc(Cl)cc2)CCCC1 17043932 RDCZWFKEKOKOHN-UHFFFAOYSA-N 457.283 5.183 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)c1C 17135647 OHFYVACFIAGGNA-UHFFFAOYSA-N 471.561 5.902 0 40 JKAB O=C(COc1cccc2ccc(N3CCC(Cc4ccccc4)CC3)nc12)NCc1ccc(F)cc1 17178723 ZASXQLWGCDPQNR-UHFFFAOYSA-N 483.587 5.528 0 40 JKAB CC1CCN(C(=O)Cn2cc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)CC1 17245900 DRMIYPJFPIBRTG-UHFFFAOYSA-N 489.563 5.649 0 40 JKAB CCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC)cc3)c(C=O)c2)cc1 19075619 ILFDMDSWXKENQG-UHFFFAOYSA-N 462.498 5.515 0 40 JKAB CCCCOc1ccc(-c2ccc(C(=O)N[C@@H](N3CCOCC3)C(Cl)(Cl)Cl)cc2)cc1 19228878 NSYQIVDSNMWLCK-QFIPXVFZSA-N 485.839 5.291 0 40 JKAB COc1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1OCc1ccccc1 19810322 YGUDVODUDKNORE-UHFFFAOYSA-N 478.636 6.181 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 19856403 YWYWTFUJXWWIIF-UHFFFAOYSA-N 463.386 5.390 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1 20143698 DYPUEQVIEQDCJI-UHFFFAOYSA-N 467.477 5.473 0 40 JKAB O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 20153757 YYIXCWTWSRIHBZ-UHFFFAOYSA-N 467.399 5.351 0 40 JKAB FC(F)(F)c1cnc(N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)c(Cl)c1 20218731 HFMODXOHUMSDLU-UHFFFAOYSA-N 459.324 5.857 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1c(C)c(-c2ccc(Cl)cc2Cl)nc2ccccc12 20295267 HNEHLXDHLCJKGV-UHFFFAOYSA-N 471.771 7.431 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1cnc2ccc(F)cc2c1N1CCN(c2ccccc2)CC1 20382070 TXKIZMTWLDXRDX-UHFFFAOYSA-N 481.980 5.187 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 20490687 RZZJQMQMPGOAON-HSZRJFAPSA-N 456.995 5.111 0 40 JKAB O=C(c1cn(CN2CCCC2)c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20648082 YWBHCYFIWYUJKK-UHFFFAOYSA-N 478.640 5.242 0 40 JKAB Cc1cccc(Cn2cc3c(=O)n(CC(=O)Nc4ccc(C)c(C)c4)nc-3c3cc(F)ccc32)c1 20936986 BTDPJTBHEIRQHL-UHFFFAOYSA-N 468.532 5.054 0 40 JKAB Cc1ccc2nc(N3CN(C[C@H]4CCCO4)CN(c4nc5ccc(C)cc5s4)C3)sc2c1 21123015 MDZVORZOZSJGSG-GOSISDBHSA-N 465.648 5.203 0 40 JKAB Cc1ccccc1OCc1nnc(S[C@H](C)C(=O)N(C)Cc2cccc(F)c2)n1-c1ccccc1 22041581 VJMKPGUULLXUCS-HXUWFJFHSA-N 490.604 5.433 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2cccc(C(F)(F)F)c2)cc1 22276849 XFVMKDZFVDNDHB-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB Cc1cccc(N(Cc2ccccc2)C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c1 22358721 FBZILZXJRHETSA-UHFFFAOYSA-N 498.652 5.096 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1 22513847 AEFPELWUEFWFTN-QFIPXVFZSA-N 472.632 5.099 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)N(C[C@@H]1CCCO1)c1nc2c(F)cccc2s1 22889369 LWIHUSPYQLEPTB-NRFANRHFSA-N 460.574 6.170 0 40 JKAB C[C@H](NC(=S)Nc1cccc(Cl)c1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182468 LKOFQHKTBSYWAR-GAJHUEQPSA-N 489.085 5.779 0 40 JKAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 32126609 JVDGQRFFKHXPLD-UHFFFAOYSA-N 484.368 6.289 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2-c2ccccc2)c1 32686529 ZSTDFRWFOCMAOD-UHFFFAOYSA-N 450.567 6.127 0 40 JKAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)NCc4ccc(F)cc4)o3)c3ccccc3n2)cc1 32810124 FDOHABJYSJSOLY-UHFFFAOYSA-N 484.556 5.808 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4Cl)sc3c2)cc1 33000643 DTUDBGBRCPIZLO-UHFFFAOYSA-N 498.029 6.006 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2cc(-c3ccccc3)sc2c1=O 33278142 ABSNMTHKMHYCBO-UHFFFAOYSA-N 465.600 5.193 0 40 JKAB Cc1ccc(-c2nc(Cn3nnc(-c4nc(-c5ccc(OC(C)C)cc5)no4)c3C)c(C)o2)cc1 33296894 MZCIHZFRCALSRG-UHFFFAOYSA-N 470.533 5.411 0 40 JKAB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccccc1Br 33722667 BMIZBNLOHDFHFR-STBIYBPSSA-N 497.396 6.116 0 40 JKAB O=C(Nc1ccc(NC(=O)c2scc(-c3ccc(Cl)cc3)c2-n2cccc2)cc1)c1ccco1 38651826 VBJIXDYYAYDAEY-UHFFFAOYSA-N 487.968 6.957 0 40 JKAB CCCCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)cc1 39427750 RVHBALQMERKWHH-VWLOTQADSA-N 459.594 5.782 0 40 JKAB Cc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)=NC2=O)ccc1F 40484940 WJSVFIOQLBJDCI-BJKOFHAPSA-N 486.572 5.312 0 40 JKAB Cc1ccc(CSc2ncc(Cl)c(C(=O)NCCC(=O)Nc3ccc(Cl)cc3)n2)cc1 41156861 CLMVQMSCHJQRIK-UHFFFAOYSA-N 475.401 5.143 0 40 JKAB O=C(c1ccccc1)c1ccccc1C(=O)N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1 58156549 WSTWKEWRLLCUHC-UHFFFAOYSA-N 471.507 5.606 0 40 JKAB Cc1ccccc1[C@H]1CC(c2c(C)nc3ccccc3c2-c2ccccc2)=NN1C(=O)c1ccco1 58268838 PNLHAGUFKKQGSI-HHHXNRCGSA-N 471.560 7.103 0 40 JKAB CCOc1ccccc1NC(=O)c1cccc(NS(=O)(=O)Cc2ccc(Br)cc2)c1 68740981 AUFAYJRDNDQFIS-UHFFFAOYSA-N 489.391 5.042 0 40 JKAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(OCc3ccc(C(C)C)cc3)cc1)CC(O)=N2 72402956 SHGJWVPYMPFMDO-QFIPXVFZSA-N 493.571 5.673 0 40 JKAB Cc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H](C)Nc3nc(SCc4cccc(C)c4)nn32)cc1 80325144 XDMWIFHXJUQRKP-BUUDZMLXSA-N 483.641 5.846 0 40 JKAB CCOC(=O)c1sc(N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(OC)cc2)nc1C 96319009 OGZSOAUPGQTDAR-NRFANRHFSA-N 451.548 5.001 0 40 JKAB Cc1ccc(Sc2ccc(/C=C(/CCC(=O)O)c3nc4ccccc4s3)cc2[N+](=O)[O-])cc1 96767649 AUGBMQMYTUOSAQ-JXAWBTAJSA-N 476.579 7.070 0 40 JKAB COc1ccc([C@@H]2Nc3ccccc3N=C3C[C@H](c4ccc(OC)c(OC)c4)CC(O)=C32)cc1 100233415 PXXPHQAJLDZFBF-VKGTZQKMSA-N 456.542 6.341 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C/Nc3ccc(OC)c(Cl)c3)c3ccccc3C2=O)cc1 103004420 YZLKPRVDFYGPGE-RCCKNPSSSA-N 476.916 5.165 0 40 JKAB Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)c1C 104163683 FGCHGSXDUVWBTR-UIHHKEIPSA-N 473.998 5.255 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)N1Cc1ccccc1F 106695988 CMYGIVXQLALUAM-QQXSKIMKSA-N 469.537 6.794 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nn4c(CC)nnc4s3)ccc2C)c1 108908137 ACYSMANGBQJGOG-UHFFFAOYSA-N 494.646 5.029 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1cc(Cl)ccc1C 108982143 BBIXPSYDLGVZBQ-HSZRJFAPSA-N 498.004 5.434 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 118915933 CNHACNVJEKRLHF-ZKULWQNSSA-N 455.683 5.761 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)Cc2cccc(Cl)c2)cc1 147463074 JJTIXPKYQMTXRS-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CC[C@@H](Sc1nc2ccsc2c(=O)n1Cc1ccc(C)cc1)C(=O)Nc1cccc(OC)c1 206594674 NPTFMBGGYDHVBQ-OAQYLSRUSA-N 479.627 5.333 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C1=O)Nc1ccccc1 214630301 WIHCJCWDJVLALZ-XDHOZWIPSA-N 483.343 5.384 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4c(Cl)cccc4Cl)C3=O)o2)cc1 214825125 ONZJOEHRCYPMHA-SRZZPIQSSA-N 472.349 6.693 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 216308035 MIKBOCUQUJFWEL-DEOSSOPVSA-N 466.628 5.041 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222591235 AXRAMSIJSJUKAY-OAQYLSRUSA-N 465.421 5.321 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 222669816 CNDAMONRQWEOHQ-SANMLTNESA-N 497.010 5.270 0 40 JKAB O=C(NCc1ccc2ccccc2c1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 222749650 MMKXXVQYYXOCTJ-MUUNZHRXSA-N 452.579 5.544 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 222775050 RBPKQTZSKVBKAZ-SANMLTNESA-N 481.011 5.434 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 222978547 XNILKMCUROAKLW-BWAHOGKJSA-N 454.482 5.490 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 223260218 WIROJDRZRFVCCF-HOFKKMOUSA-N 474.670 5.642 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl)c1ccc2c(c1)CCC2 223261032 VXRFHTXJZSIMQT-INIZCTEOSA-N 499.057 5.293 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 223364269 NKMDCSNGRMUYJN-SFHVURJKSA-N 487.427 5.859 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1 223394404 YBZLLQJRMOXPLY-CLJLJLNGSA-N 453.615 5.111 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 223441780 MLRFFKDHWDCZIR-UIOOFZCWSA-N 490.028 6.485 0 40 JKAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223500509 BTZIPWLCTNJDMF-MHZLTWQESA-N 490.962 5.701 0 40 JKAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223501820 WAOLHIXZBLEMJN-HHHXNRCGSA-N 481.011 6.098 0 40 JKAB Cc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)COc2ccccc2)cc1 223503664 ZHELBHDXLIDXDC-PMERELPUSA-N 496.582 5.599 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223585467 AOJSXICBWNZEDG-JOCHJYFZSA-N 463.449 5.875 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 223749864 RCESTLMBNVCDHT-GOSISDBHSA-N 451.032 5.252 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)c1 223784415 SWKXIRHKDYALGJ-AMCKHAKVSA-N 460.599 5.554 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 223818881 STXOBOZBJBENCB-QHCPKHFHSA-N 495.516 6.508 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1 224244004 BHFUHVSTESVMOT-AREMUKBSSA-N 463.021 5.357 0 40 JKAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 224408932 TYGHTNMDZLFJFB-UHFFFAOYSA-N 477.973 5.379 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224477337 VTKXTDVJTHNEFS-XZOQPEGZSA-N 475.957 5.870 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)c1 224552083 XMHNUHOXLARXBD-UHFFFAOYSA-N 476.520 5.541 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2OCC)cc1COc1ccc(-c2ccccc2)cc1 224555953 UMCHHDKTZJFAEM-UHFFFAOYSA-N 467.565 6.982 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(Cl)ccc2C)o1 224584451 NPXVGBBPNSDQHI-RPBOFIJWSA-N 476.001 6.489 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 224695576 LURVBYSFNSJIJN-QFIPXVFZSA-N 465.034 5.292 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224792261 KGENWEPTSBSPER-AREMUKBSSA-N 479.020 5.192 0 40 JKAB COc1cccc(CN(C(=O)CSCc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224932283 JNVCXYZZXAPTEY-QFIPXVFZSA-N 482.690 5.411 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Br)cc3)o2)c(OC)c1 224932650 RCYDGNGDLYDJPB-UHFFFAOYSA-N 479.330 6.041 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCCC2)cc1 224941851 RWCKQMRBHRWOEE-UHFFFAOYSA-N 484.021 5.164 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 224949491 GGQAICAQVTYWAQ-MUUNZHRXSA-N 498.598 5.522 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 225152322 RVJRVDGNLQSFDY-KQWNVCNZSA-N 452.535 6.366 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 225169554 LUHDCZRXTRMHCU-KRWDZBQOSA-N 451.007 5.046 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225187737 CFRGJXDXFWOHGM-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C2CCCCC2)c1)Nc1ccccc1 225539117 IRHNNKNDPJHNAM-IZZNHLLZSA-N 473.646 5.390 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 225595505 DVUBFZRXAHROJU-CQSZACIVSA-N 473.853 5.681 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 225641374 HDXPQSYJHFGXSN-VFNWGFHPSA-N 469.840 5.911 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 225724310 GRBSYFPJTRLYNB-IERDGZPVSA-N 467.462 5.808 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 225739965 LYTLWHRFVOHVGX-MUUNZHRXSA-N 472.629 5.095 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)ccc1O[C@@H](C)CC 225778810 GLJVHYOGQVBVQE-KRWDZBQOSA-N 459.970 5.381 0 40 JKAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225798675 ZTOXSVQIVRDMSA-UHFFFAOYSA-N 479.410 5.527 0 40 JKAB CCOC(=O)/C=C/c1cc(I)c(OCc2ccccc2Cl)c(OC)c1 226336105 LZEZMDHFKXSTIQ-CMDGGOBGSA-N 472.706 5.109 0 40 JKAB C[C@H](NC(=O)[C@@H](C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)C12CC3CC(CC(C3)C1)C2)[C@H]1C[C@H]2CC[C@H]1C2 239403219 RQIKJHBGAARHAO-OUGMLYNPSA-N 480.737 5.701 0 40 JKAB Cc1cccc(Oc2nccnc2C2CCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)c1 257305798 SROUYJCFXDEYNS-UHFFFAOYSA-N 467.529 5.179 0 40 JKAB CC1(C)CC[C@@]23CC[C@]4(C)[C@]5(C)CC[C@@H]6C(C)(C)C(=O)CC[C@]6(C)[C@@H]5[C@@H]5O[C@@H]5[C@@]4(OC2=O)[C@H]3C1 257380740 ATQBPBZOVWXRTA-VPHKNVDGSA-N 468.678 6.104 0 40 JKAB biogenic Cc1c(Cl)cccc1N(Cc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1)S(C)(=O)=O 260842756 YWTUTKXIZOUMJP-SFHVURJKSA-N 471.022 5.148 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Oc3ccccc3)C2)c(C)c1 408558731 KEJHWFMVYKTZTH-QFIPXVFZSA-N 478.614 5.444 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2Cl)cc1 408602061 CBXRBFSFWLRNKE-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1 408613428 UDXIMYOOUXZMBD-UHFFFAOYSA-N 480.605 5.055 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(OC(C)C)cc1)S(=O)(=O)c1ccccc1 408615508 BDOSVFKEXNGRPJ-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)ccc1OCc1ccc(F)cc1 408635360 ZWRBGIDMYYPGDC-XKZIYDEJSA-N 450.491 5.507 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(C)c(C(=O)N4CCCCC4)c3)ccc21 408635671 GYZBKSVMJAFZGY-UHFFFAOYSA-N 475.614 5.550 0 40 JKAB Cc1ccc(C)c(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)c1 408641395 KIELHPSMKCUZOA-OAQYLSRUSA-N 456.586 6.385 0 40 JKAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)N1CCN(c2ccccc2)CC1 408704348 MIEFVYBQILIJPN-MHZLTWQESA-N 492.044 5.077 0 40 JKAB CC(C)(C)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 408757534 ZIVXACUHHNABPN-QYTZQGLJSA-N 476.645 5.616 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3Cl)cc2)cc1C 408920576 JAFIFTKTJDOFSL-UHFFFAOYSA-N 475.035 5.630 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(Cl)cc1 408969085 GZPYMSYYYBGTQG-UHFFFAOYSA-N 497.831 5.154 0 40 JKAB O=C(Nc1ccc2ccccc2c1)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 408976284 FEPKZFDFSCNQGN-UHFFFAOYSA-N 468.520 6.551 0 40 JKAB CCOc1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409024908 JAHATVVWAFKVRR-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB CCOc1c(Br)cc(C[C@@H]2SC(=O)N(CCCc3ccccc3)C2=O)cc1OC 409143826 ILWFGIGNASHJAY-IBGZPJMESA-N 478.408 5.096 0 40 JKAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409177672 BWYJSMMHLSIRAK-DQFUCLPLSA-N 493.651 6.621 0 40 JKAB Cc1c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c2ccccc2n1Cc1ccccc1 409243693 XQJLUTCDWLUHLG-MFKUBSTISA-N 499.567 5.812 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409265245 TYTVZGQKIMXYNN-NXTWQOBISA-N 463.408 7.542 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)o2)cc1 409348669 RWXHIUXZXILLCO-UHFFFAOYSA-N 486.808 6.463 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409358738 NPAZRKICEYKWHX-MRXNPFEDSA-N 494.020 5.326 0 40 JKAB CCN1CCN(Cc2ccccc2C(F)(F)F)CCOc2ccccc2Oc2ncccc2C1=O 643571640 IWYMKTXTVZZBMS-UHFFFAOYSA-N 485.506 5.249 0 40 JKAB CCN1CCCCCCCN(C(=O)CCCn2cccn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582841 BRKTXHKDDNWHHK-VPUSJEBWSA-N 494.680 5.308 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccncc2)cc1C 664191 INNXKKNEPXGFSV-UHFFFAOYSA-N 484.412 5.984 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccccc3)cc2c1 879543 DGJNTOHFXAFZBB-UHFFFAOYSA-N 461.562 5.465 0 40 JKAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4C)c3N2)c1 884016 AEEZTTOLYQOFJS-OALUTQOASA-N 464.875 5.766 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1 1223941 RKYPRWGSHRSWSQ-QGZVFWFLSA-N 463.994 5.719 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)cc1 1380164 VYWXQIAECRYJSH-MHZLTWQESA-N 488.584 5.574 0 40 JKAB CCc1cc(CC)c(C(=O)c2ccc(C(=O)c3c(CC)cc(CC)cc3CC)cc2)c(CC)c1 1609956 LRTSFRBCTBPXDE-UHFFFAOYSA-N 454.654 7.523 0 40 JKAB Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)c1 1769110 DUDHMWRDCYCIMD-UHFFFAOYSA-N 472.390 6.579 0 40 JKAB CCCCCSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 1839503 JMPXKJXAELHSCX-UHFFFAOYSA-N 472.698 7.193 0 40 JKAB O=C(Oc1cccc(OC(=O)c2ccccc2Br)c1)c1ccccc1Br 1865791 BKLGBDDNVNBJCF-UHFFFAOYSA-N 476.120 5.650 0 40 JKAB O=C(/C=C/c1ccccc1)Oc1cccc(C(=O)Oc2ccccc2-c2nc3ccccc3s2)c1 2057744 XCRLYSOPFREVSI-ISLYRVAYSA-N 477.541 6.801 0 40 JKAB O=C(Nc1ccc(F)cc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1Cl 2060027 XNFZAQVSADSPSA-DEDYPNTBSA-N 473.729 5.651 0 40 JKAB CC1=CC(C)(C)N(Cc2ccc(CN3c4ccc(C)cc4C(C)=CC3(C)C)cc2)c2ccc(C)cc21 2066095 JNFORDWPDYOVSE-UHFFFAOYSA-N 476.708 8.708 0 40 JKAB CCSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc(Cl)c3C)o1)Nc1ccccc1-2 2086609 RVRNLGZYSYWACH-OAQYLSRUSA-N 450.951 6.376 0 40 JKAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccc4)C(=O)N32)cc1 2093568 GKXZDNODYYKUKV-IXCJQBJRSA-N 463.581 5.812 0 40 JKAB biogenic COc1cccc([C@@H]2Nc3ccc(C)cc3[C@@H](OC(C)=O)C2(C)C)c1OCc1ccccc1F 2138587 IOPUZSYEEGJICE-RRPNLBNLSA-N 463.549 6.519 0 40 JKAB O=C(CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1)c1ccc(Cl)cc1 2180906 XHNPNJSIEZNXGK-UHFFFAOYSA-N 465.987 6.501 0 40 JKAB CC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)n(C4CCCCC4)c(=O)c23)CO1 2266328 QWTLYYFOCRSXCB-UHFFFAOYSA-N 468.644 5.790 0 40 JKAB CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CSc1nnc2sc3ccccc3n12 2336967 CJIBEZPKXRWAOG-MUUNZHRXSA-N 498.677 6.558 0 40 JKAB CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)CSc1ccc(Cl)cc1 2356471 PVTDZQRETUQZCN-AREMUKBSSA-N 470.465 7.607 0 40 JKAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)/C(Cl)=C(\Cl)C(Cl)=C(Cl)Cl 2385150 QLDNSAYAVIXBHN-ZRDIBKRKSA-N 486.566 5.866 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)ccc1NC(=O)c1ccco1 2403133 DKWJTHWWMFDUKQ-UHFFFAOYSA-N 480.476 5.566 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1Cl 2453161 PCFGEAXKZOJYMV-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB CC(C)(C)C(=O)CSc1nnc(-c2ccc(Cl)nc2)n1-c1cccc(C(F)(F)F)c1 2564919 ITFMGKQYEHCAIG-UHFFFAOYSA-N 454.905 5.709 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1Cl)Nc1cc(F)ccc1F 2646582 ASYDZLSIKWSLMZ-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=S)Nc1ccccc1C)CC2 2718313 RSNKNOPUQZBALU-VWLOTQADSA-N 476.642 6.004 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2748135 IJDIQBWJGRJCNV-MRXNPFEDSA-N 474.582 6.500 0 40 JKAB CCCCOc1ccc([C@H](CC(=O)c2ccc(OC)cc2)Nc2ccc(Br)cc2)cc1 3100885 NVYVPSLRORJKLK-VWLOTQADSA-N 482.418 7.063 0 40 JKAB COc1ccc(OC)c(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccc(C)cc2)c1 3228263 OVGPFNDUOLQPKE-UHFFFAOYSA-N 488.613 5.608 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 3244291 HPDPCHLEEVTBNX-INIZCTEOSA-N 471.479 6.153 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc(OC(F)F)cc3)n2C2CCCC2)cc1 3343324 OPSIGAMZHYBYAH-UHFFFAOYSA-N 485.600 6.934 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSCC(=O)Nc1ccc(OCc2ccccc2)cc1 3355874 YSDJPYBANYGHFI-UHFFFAOYSA-N 475.566 6.060 0 40 JKAB CCc1c(C)sc2nc(SCC(=O)NC(CC)CC)n(-c3ccc(OC)cc3C)c(=O)c12 3387443 LONPQSOKRWIYRS-UHFFFAOYSA-N 473.664 5.032 0 40 JKAB O=C(c1ccccc1)N1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 4109400 MXCWOABLXFEREF-UHFFFAOYSA-N 497.586 6.156 0 40 JKAB Fc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccccc2)cc1 4356508 FUISXRFBUPWFRQ-UHFFFAOYSA-N 472.549 5.420 0 40 JKAB CCCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 5225650 XFLGLVUNNMSXPT-FQEVSTJZSA-N 474.582 5.348 0 40 JKAB aggregator,biogenic CC(C)(C)[C@H]1CCc2c(sc3nc(SCc4ccc(Br)cc4)nc(N)c23)C1 8432457 ONNTWRCGNQPMGD-ZDUSSCGKSA-N 462.482 6.479 0 40 JKAB CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@@H](C)C[C@@H]3[C@H]2c2cccs2)n1 8455416 XEKLZCIREFFVCS-ZABZADLBSA-N 471.051 6.362 0 40 JKAB O=C(c1ccccc1)C1C(/C=C\c2ccccc2)C(C(=O)c2ccccc2)C1/C=C/c1ccccc1 8628018 LGQBEAZGINLCLF-MMUCEYJRSA-N 468.596 7.657 0 40 JKAB CCOC(=O)Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2cccc(C)c2)s1 8715550 JPCJQHGVQPERKB-UHFFFAOYSA-N 482.565 6.053 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nnc1-c1ccco1 8752656 SMWQGOZLFDMIOP-UHFFFAOYSA-N 458.893 5.597 0 40 JKAB CC1(C)CCc2c(c3c(-c4ccc(Cl)cc4)coc3c3c(-c4ccccc4)cc(=O)oc23)O1 8764878 QZJGYUFPBUYNCH-UHFFFAOYSA-N 456.925 7.630 0 40 JKAB biogenic COc1ccc2c(c1)c(CC(=O)N(Cc1ccccn1)C1CC1)c(C)n2C(=O)c1ccc(Cl)cc1 8780511 XCCHWPVJOGIMBI-UHFFFAOYSA-N 487.987 5.429 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 8869394 GZHUPLNYVHAJME-QFIPXVFZSA-N 477.611 5.064 0 40 JKAB O=C(O)c1cc(-c2ccc(NC(=O)C3CCCCC3)c(C(=O)O)c2)ccc1NC(=O)C1CCCCC1 8895640 NVOJICVJKMMLOO-UHFFFAOYSA-N 492.572 5.788 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2Cl)CC1 8901683 UEXZUSLLQYJIEJ-UHFFFAOYSA-N 484.040 5.464 0 40 JKAB O=C(Nc1nc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2s1)c1ccco1 8902768 JJAQLIIHVBDFON-UHFFFAOYSA-N 463.902 6.307 0 40 JKAB CC[C@@H](C)c1ccc(OCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)cc1 8915017 VMPPMFSQAGUYRV-KQAYJTRBSA-N 470.594 5.428 0 40 JKAB Cc1sc2nc(SCC(=O)N[C@@H](C)CCc3ccccc3)[nH]c(=O)c2c1-c1ccc(F)cc1 8939036 UEUIEQAUAAURQV-HNNXBMFYSA-N 481.618 5.329 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc(OCCC(C)C)c2)c1 9161377 KOZDFOBAEXVYQR-HHHXNRCGSA-N 482.580 6.288 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O 9234191 BJFHTFQRTPFSOZ-OEAKJJBVSA-N 476.529 5.388 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)cc2NC(=O)c2ccc(F)cc2)c1C 9244586 YXTCGBDTDWLAAG-UHFFFAOYSA-N 454.885 5.144 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(NC(=O)Cc2ccccc2)cc1 9289101 KJZJKTZJCHMNAE-FBMGVBCBSA-N 481.577 5.654 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1F 9307329 CSNFSTNYGAEJHD-UHFFFAOYSA-N 456.905 5.597 0 40 JKAB O=C1/C(=C\c2ccccc2)c2ccc(Cl)cc2N1CN1CCN(c2nsc3ccccc23)CC1 9340651 TYRUQONBONMQFR-KQWNVCNZSA-N 487.028 5.617 0 40 JKAB CCOc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@H]3c2ccccc2)cc1OC 9346236 XLKODRAUQKFWAG-UIOOFZCWSA-N 498.608 5.967 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@H]1c1cccc(Cl)c1 9347665 IZVUAIBYWZDCTF-DQEYMECFSA-N 487.028 6.830 0 40 JKAB CN1C(=O)C(Sc2nnc(NCc3ccco3)s2)=C2CCCC[C@@]21c1ccccc1Cl 9365963 BIYKKXSLHLEBCD-JOCHJYFZSA-N 473.023 5.684 0 40 JKAB CCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)c1 9409181 LVIVJTNUDJDCIR-MUUNZHRXSA-N 483.568 5.368 0 40 JKAB O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCS[C@H]1c1ccc(Br)cc1 9434082 FGABYJSQQXDWLG-HNNXBMFYSA-N 453.210 5.192 0 40 JKAB CCNc1sc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(N)c1-c1nc2ccccc2s1 9440326 KQBUKQQVXZUVES-UHFFFAOYSA-N 469.588 5.296 0 40 JKAB O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc(Sc2ccc(Cl)cc2)cc1 9500252 RMGGMHASOSIXOT-UHFFFAOYSA-N 453.947 5.636 0 40 JKAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc3nc(C)sc3c2)ccc1OC 9586279 CRWAVNIXKFKODM-UHFFFAOYSA-N 495.626 5.076 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cccc(OC)c2)n1Cc1ccco1 9591842 ZWMQWRXFAPCSPN-UHFFFAOYSA-N 463.559 5.489 0 40 JKAB O=c1c2c(nc(SCc3c(F)cccc3Cl)n1-c1ccc(OC(F)(F)F)cc1)CCS2 9602917 PEYCXUOOLVAPOH-UHFFFAOYSA-N 488.915 5.864 0 40 JKAB CCN(C(=O)Nc1ccccc1C(=O)OC)c1nc(-c2ccc(Br)cc2)cs1 9606919 XIHBHJLLWOWKHG-UHFFFAOYSA-N 460.353 5.418 0 40 JKAB CC[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)Nc4ccc(NC(C)=O)cc4)n3C)cc2C1 9669819 PBPADGKWIMKKPT-GDBMZVCRSA-N 483.663 5.136 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1 9752556 BSZNBUAWRUWGLH-UHFFFAOYSA-N 463.559 5.387 0 40 JKAB CN(C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1(C(=O)NC2CCCCC2)CCCCC1 9834917 ABZVYCQQUKXCJP-UHFFFAOYSA-N 498.752 6.530 0 40 JKAB Cc1cccc(-c2nnn3c2nc(N2CCN(c4ccc(F)cc4)CC2)c2cc(Cl)ccc23)c1 9858909 YPGVVTWWVUJNHA-UHFFFAOYSA-N 472.955 5.372 0 40 JKAB Cc1ccc(C(C)C)cc1C(=O)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 9908310 RYCHSILKQPPUKY-MUUNZHRXSA-N 461.989 5.822 0 40 JKAB O=C(c1ccc(F)cc1)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl 9948576 PNCFULDUQQFORL-UHFFFAOYSA-N 470.335 5.637 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 10449719 BNWZGZYDVOLCTA-INIZCTEOSA-N 475.397 5.167 0 40 JKAB COc1cccc2c1O[C@H](c1ccc3noc(-c4ccc(C)cc4)c3c1)N1N=C(c3ccccc3)C[C@H]21 11666736 LMGNCNFXXORNDV-DLFZDVPBSA-N 487.559 7.054 0 40 JKAB CCOc1ccc2ccccc2c1C(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 12140430 BWVHGSSWEPSNOU-UHFFFAOYSA-N 494.503 6.218 0 40 JKAB O=C(Nc1ccccc1-c1nnc(-c2ccc(Cl)c(Cl)c2)o1)[C@@H]1C[C@@H]1c1ccccc1 12376157 VIGNBLKVVHKBCJ-QZTJIDSGSA-N 450.325 6.453 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2cccc(OC)c2)c1 12476239 XGGCSZGZGHFOES-MHZLTWQESA-N 492.641 5.531 0 40 JKAB COc1cccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 12481714 ZYYSXHXNDVZNJS-GCUVURNUSA-N 486.531 6.469 0 40 JKAB COc1cc([C@H]2NC[C@H](c3ccc(Cl)cc3Cl)c3c2[nH]c2ccccc32)ccc1OCC(C)C 12529257 FXJIUWCWFITSLG-JIPXPUAJSA-N 495.450 7.343 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 12532469 KRIHBKAWSMGBDP-UHFFFAOYSA-N 458.967 5.327 0 40 JKAB Clc1ccc(C2=NN(c3ccccc3)[C@@H](c3cn(-c4ccccc4)nc3-c3cccnc3)C2)cc1 12574302 AESKXGYJKBBMKD-MUUNZHRXSA-N 475.983 6.943 0 40 JKAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=S)Nc2cccc(C)c2)cc1 12632680 ZPYOLMLJBBHACH-DEOSSOPVSA-N 488.613 5.337 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1 12857415 NHFJUGKTXJIZTE-KRWDZBQOSA-N 487.581 5.989 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1cccc(-c2nc3ncccc3o2)c1 12857681 GLYGOWCMXGPLLO-ZRDIBKRKSA-N 476.319 7.109 0 40 JKAB C[C@H](C(=O)N1c2ccccc2Sc2ccccc21)N1CCC(c2nc3ccccc3s2)CC1 12876561 RKDCAMBKGKRXFM-GOSISDBHSA-N 471.651 6.694 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)c1 12930382 ZMPWWUKWYJWROL-UHFFFAOYSA-N 488.679 5.197 0 40 JKAB O=C(Nc1ccccc1SCc1ccsc1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12976751 TYFTWZUJFUHVHL-UHFFFAOYSA-N 490.647 5.219 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCC34CC5CC(CC(C5)C3)C4)nnc2-c2ccccc2)cc1C 13130443 UUGZVKQVVGNTPS-UHFFFAOYSA-N 486.685 5.976 0 40 JKAB O=C(Oc1ccccc1)c1cc(Br)c(C(=O)Oc2ccccc2)cc1Br 13137492 CTHUORRGEQWEBQ-UHFFFAOYSA-N 476.120 5.650 0 40 JKAB CC1(C)CC2=NN(c3ccccc3)[P@@](=O)(N3CCCc4ccccc43)C2=C(N2CCCC2)C1 13303300 QAOOTAJBYSIOCM-XIFFEERXSA-N 460.562 6.636 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccccc1Cl 13498098 LRSXOQOAEJWGJJ-DEOSSOPVSA-N 470.997 5.916 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(CC)n12)C[C@H](C)CC4 13499801 OTAKWPGQRWEVBC-CQSZACIVSA-N 481.647 5.156 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(OC)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500718 BTZBLPZFNIZAGC-XMMPIXPASA-N 488.636 5.130 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2cccc(C)c2)cc1 13632374 OUOXDXGCMFEOMB-JOCHJYFZSA-N 478.658 5.674 0 40 JKAB COc1ccc(C(=O)c2oc3cc(NC(=O)c4ccc(Cl)nc4Cl)ccc3c2C)cc1 13721351 ISBREVGEZBDBDB-UHFFFAOYSA-N 455.297 5.935 0 40 JKAB biogenic Cc1ccccc1-n1nnnc1C1(N(N=O)c2ccc(Cl)cc2)CCC(C(C)(C)C)CC1 13739103 CZOVXZCCZPXQTO-UHFFFAOYSA-N 452.990 6.244 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)n2c(-c3nnc(CC)o3)cc3ccccc32)sc2c1CCCC2 13961662 OJFLANPTJFDIQX-HNNXBMFYSA-N 492.601 5.570 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1Cl 14277628 PTUKROMKAHXNJJ-UHFFFAOYSA-N 491.827 7.558 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)c(Cl)c4)cc3n2)c(C)c1 14278551 LIWAUQWMIGUQSK-UHFFFAOYSA-N 482.415 6.443 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2cc3c(C)nn(-c4cccc(Cl)c4)c3s2)CC1 14876907 ZNHMNNMLOLPYMR-UHFFFAOYSA-N 466.994 5.020 0 40 JKAB CCCCSc1nnc2c(n1)O[C@H](c1cccc(OC(C)=O)c1Cl)N(C(C)=O)c1ccccc1-2 15016138 BMZNOEQYDSPIBH-HSZRJFAPSA-N 498.992 5.454 0 40 JKAB O=C(CSc1ccc2c(c1)OCCO2)Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F 15320917 VKEJTURKKXUYIM-UHFFFAOYSA-N 467.387 5.149 0 40 JKAB CCN(CC(=O)Nc1ccc2c(c1)c1ccccc1n2CC)S(=O)(=O)c1ccc(Cl)cc1 16162916 SHSUSUNLAPZCAG-UHFFFAOYSA-N 469.994 5.117 0 40 JKAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 16347617 OGQLMNNGMHVKKQ-UHFFFAOYSA-N 494.374 5.744 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1)C(c1ccccc1)c1ccccc1 16477678 OUHFZYOMZQQTIQ-UHFFFAOYSA-N 490.584 6.105 0 40 JKAB CCOc1ccc(-c2nc(Cn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)c(C)o2)cc1 16840029 YPLMXMYCECDNNC-UHFFFAOYSA-N 454.530 5.190 0 40 JKAB COc1ccc(NC(=O)CSc2ncc(-c3cccc(Br)c3)o2)cc1Cl 16842111 IOKXQVPRUQZVCV-UHFFFAOYSA-N 453.745 5.497 0 40 JKAB Cc1ccc(-n2c(SCc3nc(-c4ccc(F)cc4)no3)nc3ccsc3c2=O)cc1 16842974 CFZJWVCIBHXKIK-UHFFFAOYSA-N 450.520 5.237 0 40 JKAB CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4cc(C)cc(C)c4)nc32)cc1 17315321 DJOCDTAJEVQXIP-UHFFFAOYSA-N 498.655 5.251 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1Cl 20021080 KPPOHDGWUJKILZ-XMMPIXPASA-N 485.005 5.022 0 40 JKAB COc1ccc(C)cc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 20236373 SVXTYMRUGRNVCK-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1 20485552 MEBUCGPXEMIIHT-NDEPHWFRSA-N 470.594 5.343 0 40 JKAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(OCCC(C)C)cc2)n2c1nc1ccccc12 20675170 NEHHOVIWUVKHMN-JWQCQUIFSA-N 477.605 5.377 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)c(C)c1 20766603 VOMBOKZWBIHOBZ-UHFFFAOYSA-N 469.006 5.659 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)c(C)c1 20895027 JWKVGWLQEAUPNE-UHFFFAOYSA-N 461.612 6.205 0 40 JKAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2)n2c(nc3ccccc32)N1 20970001 QVGSKNJQMQAWAN-QFIPXVFZSA-N 482.893 6.636 0 40 JKAB CC(C)c1ccc(N2C(=O)N(Cc3cccc(Br)c3)c3ccccc3S2(=O)=O)cc1 21117699 YXGYLPZBVOOYDB-UHFFFAOYSA-N 485.403 5.908 0 40 JKAB CC(=O)c1ccc(-c2ccc(C(=O)NCCNc3ncc(C(F)(F)F)cc3Cl)o2)cc1 22091659 TYNHGCPWMOSIFB-UHFFFAOYSA-N 451.832 5.058 0 40 JKAB Cc1nc2c(-c3ccc(Cl)cc3)c(C)nn2cc1C(=O)Nc1ccc(Oc2ccccc2)cc1 22704898 VPTCKUVTNNDIJH-UHFFFAOYSA-N 468.944 6.711 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4cc(C)cc(C)c4)cc3)nc2c1 22745678 AXWAJGUSWZCMHQ-IBGZPJMESA-N 487.625 6.517 0 40 JKAB Cc1cc(Cl)cc2sc(N(C[C@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)nc12 22889500 NHEQPCLFJWXNRU-HSZRJFAPSA-N 491.056 6.992 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)NCc2ccccc2)cc1C 23126949 MMRIMTJQEJSUFK-UHFFFAOYSA-N 490.650 5.787 0 40 JKAB Oc1nc(CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)nc2cc(C(F)(F)F)ccc12 23956385 RIWUCACCRBEXFW-UHFFFAOYSA-N 478.927 5.997 0 40 JKAB COc1cccc(-c2nc(CSc3nc4ccccc4c(=O)n3C3CCCC3)cs2)c1OC 23969350 RONCWMUCDHDGHF-UHFFFAOYSA-N 479.627 5.945 0 40 JKAB CCCCCCn1c(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs/c1=N\c1ccccc1 27019055 RBEFHYXJZBCPLY-DQSJHHFOSA-N 497.730 6.594 0 40 JKAB Cc1nn2c(N3CCN(Cc4ccccc4)CC3)cc(-c3ccccc3)nc2c1-c1ccccc1 27584957 VTFZMIHRYBLGEF-UHFFFAOYSA-N 459.597 5.694 0 40 JKAB C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 32035971 LVGCWXNRZNCAJG-AMKDLFIQSA-N 472.710 6.032 0 40 JKAB biogenic,in-vitro CCCCCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1 32112015 HCXKWMRGAONZAC-UHFFFAOYSA-N 470.569 7.205 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc2ccccc2c1 32116396 BEPJVTGREVVPLQ-UHFFFAOYSA-N 459.299 6.368 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 32116460 HOODQBZGYVOJSG-UHFFFAOYSA-N 481.346 6.394 0 40 JKAB CC(=O)NC(=C(SCc1ccccc1)SCc1ccccc1)S(=O)(=O)c1ccccc1 32620102 QADCXWKIFWTHMX-UHFFFAOYSA-N 469.653 5.590 0 40 JKAB CSc1nnc(S[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)s1 32944946 YREGWGBYMNKUAN-CQSZACIVSA-N 475.970 6.404 0 40 JKAB Cc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2CC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 32957744 QZDBSTOQFJVZHO-QFIPXVFZSA-N 496.655 6.721 0 40 JKAB Nc1c(C(=O)c2ccc(Cl)cc2)sc(Nc2ccc(F)cc2)c1S(=O)(=O)c1ccccc1 33058279 ZLKWYUVOIMVZBQ-UHFFFAOYSA-N 486.977 5.930 0 40 JKAB Cc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OCc1cc(=O)n2cccc(C)c2n1 33067908 PCMNFPCDSRRNQA-UHFFFAOYSA-N 457.574 5.045 0 40 JKAB COc1ccc(NC(=O)Nc2ccc3nc(SCc4cc(=O)n5oc(C)cc5n4)sc3c2)cc1 33267272 FGNZFWWFRUYFJW-UHFFFAOYSA-N 493.570 5.151 0 40 JKAB CCOCCCn1c(SCc2ccc(Cl)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33267946 XFLWYRZOLJVCBL-UHFFFAOYSA-N 468.022 5.774 0 40 JKAB COc1c(Br)cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OCc1ccccc1 33551918 GNZWCBZGDMFYCF-UHFFFAOYSA-N 489.749 5.730 0 40 JKAB O=C(COc1ccc(/C=C2\SC(=S)N=C2O)cc1Br)Nc1ccc(Cl)cc1 33689350 IVXFOMSFHKRWHC-NVNXTCNLSA-N 483.796 5.449 0 40 JKAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N1N=C(c2ccco2)C[C@H]1c1cccs1 34872090 CLABKLSJPNOBER-MOPGFXCFSA-N 462.600 5.466 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(Nc1ccc(I)cc1)c1ccccc1 35211249 MNWHLNQVAAYCJK-WBMAQWPTSA-N 497.357 6.699 0 40 JKAB COc1ccccc1N(C(=O)c1ccc(O)cc1)[C@H](C(=O)NC1CCCC1)c1ccc2ncccc2c1 35315992 OBHWQUCBFWLRGX-NDEPHWFRSA-N 495.579 5.396 0 40 JKAB Cc1cc(C)n(C[C@@H](C)CNC(=O)Cc2sc(-c3ccccc3)nc2-c2cccs2)n1 40142479 RYEUFJZNBSFOOC-INIZCTEOSA-N 450.633 5.347 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)c2ccccc2)cc1 44792621 CATXMPOLJNFFPA-UHFFFAOYSA-N 486.593 5.408 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 44883992 MFSVHEYSPAHHEK-UHFFFAOYSA-N 453.029 5.269 0 40 JKAB CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(C)c(Cl)c2)c1 57222896 OIZOIMOUBQZARG-UHFFFAOYSA-N 492.019 5.400 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c(C)c1 59501335 KZWWZYVPNYKEGG-UHFFFAOYSA-N 473.579 5.445 0 40 JKAB Cc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)(C)C)cc4)nnn3c3ccccc23)c1 67240976 OPWHPUSYSMMGEC-UHFFFAOYSA-N 485.613 5.768 0 40 JKAB COc1ccc(CNC(=O)C[C@H](c2ccc(OC)c(OC)c2)c2c[nH]c3cccc(OC)c23)cc1 85878836 FUKYGRLQOXRBIJ-OAQYLSRUSA-N 474.557 5.041 0 40 JKAB biogenic CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2ccc3cc(-c4ccccc4)c(=O)oc3c2)CC1 100762062 AVYDMCSEIJLISV-PUZFROQSSA-N 477.557 5.697 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(N(C)C)cc3)CC(O)=C2[C@@H]1c1ccccc1 102507020 SAYDLAHCXKLHFL-MNNSJKJDSA-N 451.570 6.323 0 40 JKAB CC1(C)C[C@H]([C@@H](CCNC(=O)C[C@H](c2ccccc2)c2ccc(F)cc2)Cc2ccccc2)CCO1 102735490 HGCMFMSRDUFGOA-PKZQBKLLSA-N 487.659 6.918 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 222494541 GMSZNWXDKFMYNY-XMMPIXPASA-N 485.024 5.098 0 40 JKAB CC[C@@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(C)c(C)c1)S(C)(=O)=O 222628062 DWJMJJQRUPWCGD-PKTZIBPZSA-N 472.651 5.047 0 40 JKAB Cc1ccc([C@@H](NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)c2ccccc2)c(C)c1 222884833 JYNSPJIGAYIXMZ-MHZLTWQESA-N 464.631 5.064 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 223009979 NJLREEZXFNKZFM-GOSISDBHSA-N 479.448 5.793 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCCC2 223080863 DEVUWBYJQMDJAX-QHCPKHFHSA-N 468.644 5.333 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223191697 LXIANYXHPSNMQD-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223258510 AHGOCBLFEYDFEA-MUUNZHRXSA-N 486.656 5.448 0 40 JKAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223263379 MGYSNAGWUYNWFS-VWLOTQADSA-N 464.993 5.015 0 40 JKAB COc1ccccc1CNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223354344 QLKDTNADPPYFTI-PMERELPUSA-N 478.592 5.324 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(OC)c2)cc1 223432545 SFZHDUKMMBNRBH-FTJBHMTQSA-N 470.598 5.062 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1Cc1ccccc1 223457988 UJZCEWXQVFKKNS-UIOOFZCWSA-N 453.615 5.116 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 223535693 SHMBSEKZOYDIPL-AMGIVPHBSA-N 493.047 5.582 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@@H](C)C(=O)NC2CCCC2)c1 223805624 HPVOPVDEFVONNZ-FQEVSTJZSA-N 457.014 5.120 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 223830567 WXQGRFCMTQFAOW-UIOOFZCWSA-N 489.044 6.410 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 223918783 GZLQRUSVLLWOEB-MRXNPFEDSA-N 451.394 5.049 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1ccc(N2CCc3ccccc3C2)nc1 223979191 LNXGOOLBUWYMEU-UHFFFAOYSA-N 477.077 6.096 0 40 JKAB COc1ccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 224006247 RCQXBUDMMRPDCM-MRXNPFEDSA-N 463.405 5.021 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccc(-c2ccccc2)cc1 224216732 JCBWBIDRWOLHSN-UHFFFAOYSA-N 488.381 6.956 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224247278 DHHXWUZZHVIUHA-RUZDIDTESA-N 493.047 5.582 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1cc(C)cc(C)c1C 224281515 WJSFGKDOTCRQJY-UHFFFAOYSA-N 462.565 5.301 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 224331478 FHIAIUWJDLLMSG-AREMUKBSSA-N 478.633 5.225 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 224379342 ZPWXNUCRIHYPMQ-CLJLJLNGSA-N 471.651 7.126 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224382755 VMGQZELCZMXNQB-SANMLTNESA-N 477.048 5.746 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 224448256 KLBKETSHDCTXKT-DHIUTWEWSA-N 493.947 6.009 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224462742 HFDGAQOQMCBMEG-QHCPKHFHSA-N 477.476 6.167 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Cl)cc1 224482028 UNKZMMCVNNJRBB-ZEQRLZLVSA-N 489.000 5.489 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 224483164 FYSGJGWLXSSVGE-QHCPKHFHSA-N 477.432 5.411 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1ccccc1C(C)(C)C 224510830 PKLRLXLUNMTLJM-UHFFFAOYSA-N 472.412 7.521 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(C)c1 224534370 QCPSHBZHGVJULE-AREMUKBSSA-N 497.466 6.011 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 224545885 VGQDYUDDFNNETI-HHHXNRCGSA-N 458.602 5.161 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1 224581680 VZIBDEDRGOYTHU-HSZRJFAPSA-N 489.454 5.024 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1CSc1ccc(C)cc1 224660473 KXBRQICKNOTXLQ-UHFFFAOYSA-N 465.615 5.676 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1CSc1ccc(C)cc1 224667967 PXWIVMMGUPWDTR-UHFFFAOYSA-N 479.951 7.611 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 224700319 KPVJZMIFQGTAMR-SFHVURJKSA-N 477.045 5.828 0 40 JKAB Cc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224755977 MVLJUKDFCUNMRC-NRFANRHFSA-N 487.109 6.387 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224865956 AZIXEBPRJQMABG-IBGZPJMESA-N 491.459 5.855 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224868818 JTLPYESAPBLCFG-SANMLTNESA-N 463.021 5.356 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)Nc1ccccc1Br 224885435 BLMAXIXLKGOPMW-UHFFFAOYSA-N 450.130 5.438 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224900548 KMHJFZCBGVFQRF-AREMUKBSSA-N 479.020 5.192 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1C1CCCC1 225041629 PRIZIMITVIHSQG-RRPNLBNLSA-N 473.690 6.090 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1 225225421 FAPPIMQGMSAWHQ-KRWDZBQOSA-N 495.458 5.155 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225255452 XPSQDSQZYVZNAU-OAQYLSRUSA-N 485.452 5.699 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225265615 FNVNYVDWWHAZSX-SSEXGKCCSA-N 498.667 5.635 0 40 JKAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)CCc1ccc(Cl)cc1Cl 225381080 QLLYMZXIOVZCRC-UHFFFAOYSA-N 469.166 5.397 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 225588775 ZKIYKXRSFXUENY-WMZHIEFXSA-N 461.071 5.853 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225605465 KLBXHOQFAODSDB-NTKDMRAZSA-N 467.009 5.594 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCCc1cccc2ccccc12 225619994 UTGOWQIOPHMURI-XHPQRKPJSA-N 454.595 5.730 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 225637554 ITAYKKUXVLFXEN-RXFWQSSRSA-N 465.037 6.148 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 225694503 CNXRHYPBGLJFJR-GCJKJVERSA-N 479.448 5.711 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(-c2ccccc2)c1 225696147 OQANQISJONQKSC-RRPNLBNLSA-N 481.625 5.182 0 40 JKAB CC1CCN(c2cc(N3CCCCCC3)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)CC1 225960308 DRDAVCFYUJBFAY-FQEVSTJZSA-N 452.672 5.141 0 40 JKAB COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1 245333773 APODVSVTRILENH-MXJYONDUSA-N 470.738 7.322 0 40 JKAB biogenic,in-vitro O=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2ccc(Br)cc2)n1-c1ccccc1 252536389 ILIXTXOADUEHGE-UHFFFAOYSA-N 488.410 6.436 0 40 JKAB CCOc1ccccc1-c1cc(-c2ccc(C)cc2OCC(=O)O)nn1CCc1ccccc1 257200016 ABQRZBHJUWQJSV-UHFFFAOYSA-N 456.542 5.630 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3ccc(-c4scnc4C)nc3)C2)o1 257245809 IREBQZOSVCQKRS-HXUWFJFHSA-N 474.586 5.121 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@H](Cc4cccc5cnccc45)CC3)CCOCC2)cc1 257337038 YRCKUQWZZNCELM-QFIPXVFZSA-N 458.602 5.163 0 40 JKAB C[C@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 260712509 HXCKKSKMIKIQPJ-VQTJNVASSA-N 472.662 5.281 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1NC(=O)c1ccc(C)cc1 408561646 UOBFHQAXXIMRJZ-UHFFFAOYSA-N 464.465 5.076 0 40 JKAB COc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OCC(=O)Nc1ccccc1 408609165 LXCIVLAAUNJXOG-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)ccc1OCc1ccccc1Cl 408631467 JHPUOILXWBXMQB-UNOMPAQXSA-N 460.939 5.481 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)c2C)cc1 408666973 IKCWBTRCACFOSH-UHFFFAOYSA-N 479.363 6.621 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCC4)c3)ccc21 408693453 VIOWUDRISXNAQT-UHFFFAOYSA-N 491.613 5.250 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nn2-c2cccc(C)c2)c1 408696451 BNTYXYLIUIZJMZ-UHFFFAOYSA-N 489.417 6.689 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nn2-c2ccc(F)cc2)c1 408697134 HUVISBCBOVPKLX-UHFFFAOYSA-N 493.380 6.520 0 40 JKAB COc1ccc(CSc2nc3ccc(NC(=O)[C@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)cc1 408750546 OQKDAFKCEXEWJU-YJPXFSGGSA-N 466.584 5.059 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C)cc4)c(Cl)c3)S2)cc1 408775201 FPLOVWGYCVGTJS-SCRHHBKZSA-N 499.463 7.043 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)ccc1OCc1ccc(Cl)cc1 408802575 YYQJFUPQHMRRPR-UHFFFAOYSA-N 483.972 6.220 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2C(C)C)N[C@@H]1c1ccccc1OCC 408991201 PQBXMMWUDQDMNC-RUZDIDTESA-N 495.645 5.418 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1Cl 409005237 SSUMRONFNNNSCW-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB CC(C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O 409016387 SCOSJUINRKDKJV-VCHYOVAHSA-N 466.784 6.126 0 40 JKAB CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)N(C)C1=S 409037281 TUJHGXDTZNRHPV-YVLHZVERSA-N 455.794 5.646 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)Cc2ccc(F)cc2)cc1 409054052 MAOUSJLQKOJTGU-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409081091 GFDNIVUZWDZXGH-BKUYFWCQSA-N 489.399 6.197 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(OCc2cccc(F)c2)c(Cl)c1 409086447 VPXYLMMJDGPXDW-STZFKDTASA-N 458.986 5.791 0 40 JKAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)NC1=S 409087842 ZYDMHMYOWWWYRH-WQRHYEAKSA-N 465.402 5.439 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(I)c1OCc1ccccc1 409109878 NCYQDESRBZCYER-UHFFFAOYSA-N 493.772 6.453 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3cc(Cl)ccc3C)n(-c3ccc(C)cc3)c(=O)c2c1C 409114542 HFMTXJDXQBKKMJ-UHFFFAOYSA-N 498.073 6.319 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1ccccc1F 409119497 SQPDXARACFKJRM-UHFFFAOYSA-N 464.762 6.750 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Br)c1O[C@H](C)CC 409134926 OQJDLLYVQPGVIQ-OOWUWCJESA-N 496.467 6.642 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O 409156227 NDCVEXFNTWNQTJ-UCQKPKSFSA-N 490.556 5.697 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1 409182345 KQNKJOQALPXMMV-HNDRIHRZSA-N 468.666 6.814 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O 409201003 LDEQSOFDOZTNKG-RVZJCZPVSA-N 459.951 5.297 0 40 JKAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 409342641 GKSNLHXOXQSRKS-UHFFFAOYSA-N 471.797 5.568 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1cc(Cl)c(Cl)cc1Cl 409343680 IPFUBADNRRFSOS-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)NCc1ccccc1 409358799 GUXBZICNBKSHJO-UHFFFAOYSA-N 481.474 5.447 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCCCCCCN(C(=O)CC(C)C)c4ccccc4C3)n[nH]2)o1 643553208 CHRXMJQVBCLBCR-UHFFFAOYSA-N 476.621 5.964 0 40 JKAB CCOc1ccc2c(c1)cc(C(=O)N1CCOCCOc3ccccc3Cc3cccc(c3)C1)n2C 643562769 PHLCFFUVZGPGLJ-UHFFFAOYSA-N 484.596 5.219 0 40 JKAB CN([C@H](c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)(C)C)[S@](=O)C(C)(C)C 1857795258 YSMXOXQPJSTCQV-HVIPQOSHSA-N 477.739 7.940 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(F)cc4Cl)sc3n2)cc1OC 804067 HPMDJXIUFYGCML-UHFFFAOYSA-N 457.914 5.608 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc(C(=O)Nc2ccc(C)cc2C)c1C 868917 QSQRSEMDMNQORV-UHFFFAOYSA-N 486.977 5.383 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2ccccc2Cl)c1C 871325 FULXBXKDGRESEM-UHFFFAOYSA-N 477.369 5.583 0 40 JKAB Cc1ccccc1C(=O)n1c(-c2ccccc2)cnc1SCC(=O)Nc1ccc(Cl)cc1 1224388 HJASAQMEOLDVTQ-UHFFFAOYSA-N 461.974 5.931 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@](O)(CC(=O)c2ccccn2)c2cc(Br)ccc21 1320459 CEIOKSURLALVSR-SANMLTNESA-N 493.401 5.283 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 1341644 OJMIYWKTSIISKQ-XMMPIXPASA-N 450.510 5.264 0 40 JKAB COc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccccc2Cl)cc1OC 1359274 PLQKWSMRWCNJFX-UHFFFAOYSA-N 490.987 5.392 0 40 JKAB C[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)Nc4ccc5c(c4)OCCO5)c23)C1 1377288 VFWCBVYVSXVIME-ZDUSSCGKSA-N 467.616 5.196 0 40 JKAB O=C(Nc1ccccc1SC[C@H]1CSc2nc3ccccc3c(=O)n21)c1ccc(F)cc1 1406121 CDIVXOOZWTVHEX-KRWDZBQOSA-N 463.559 5.227 0 40 JKAB Cc1oc2cc(OC(=O)c3ccc(F)cc3)ccc2c(=O)c1Oc1ccccc1Br 1448170 FCDPZBLPYCQRJN-UHFFFAOYSA-N 469.262 6.015 0 40 JKAB biogenic O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1c(Cl)cccc1Cl 1805301 JVDHKRRDHXXEFW-UHFFFAOYSA-N 476.282 6.339 0 40 JKAB COc1cccc(C(=O)Oc2ccc3c(=O)c(-c4ccc(Br)cc4)c(C)oc3c2)c1 1812324 VCKWGGCESLNFCR-UHFFFAOYSA-N 465.299 5.759 0 40 JKAB biogenic CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(Cl)cc4)c3)nc2c1 1858879 VCIVOCVWFKULEP-AWEZNQCLSA-N 498.435 7.442 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c(Br)c1 1891919 KJDKJRGXRYZATO-UHFFFAOYSA-N 458.739 5.659 0 40 JKAB O=C(Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1)c1c(Cl)ccc(Cl)c1Cl 1907142 NBIIWDVIKYCUGY-UHFFFAOYSA-N 494.758 6.035 0 40 JKAB COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)cc1 2137957 NLMNPXLOTFJIFT-UHFFFAOYSA-N 450.494 6.188 0 40 JKAB Cc1ccc(C(=O)N(c2ccc(Cl)cc2)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1 2176540 YKXSENGVHMXLME-UHFFFAOYSA-N 481.020 8.417 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(Cl)cc2)c(C)c1 2227154 FTDVXVVMDLFFDR-UHFFFAOYSA-N 463.994 5.639 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(C)cc2)cc1Cl 2232758 PZXZFTOCHOHUKW-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB CC(C)Cc1nc2sc3c(S[C@H](C)C(=O)Nc4ccccc4)ncnc3c2c2c1CCC2 2233674 WGOJJYIUPDLPBQ-OAHLLOKOSA-N 462.644 6.046 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2c(N)n(-c3cc(C)cc(C)c3)c3nc4ccccc4nc23)cc1 2371232 QLZKVDUBOCJRGS-UHFFFAOYSA-N 479.540 5.202 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2cc(C)ccc2Cl)cc1 2417889 FQAODNHJGOEBDO-UHFFFAOYSA-N 477.004 6.673 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(SC)nc3sc4c(c23)C[C@](C)(CC)OC4)cc1 2422231 RVDHJRGSZGPKCG-QHCPKHFHSA-N 489.688 5.784 0 40 JKAB Nc1ncc(-c2ccc(Cl)cc2)c(-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O)n1 2437416 FTMZCHBIIASHSY-UHFFFAOYSA-N 472.759 6.638 0 40 JKAB biogenic Cc1ccc(NC(=O)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 2439243 KEPLFRVSYRULHO-UHFFFAOYSA-N 459.593 7.280 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccs1)N(c1nc2ccc(Cl)cc2s1)C3=O 2440738 BSZWQJRAQANTTL-IBGZPJMESA-N 464.955 6.176 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2-c2ccc(C)cc2)cc1 2449286 VDDGTRSBGDVRKQ-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 2449405 YNOSBJQRDCXTKM-UHFFFAOYSA-N 484.669 7.086 0 40 JKAB COc1cc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2ccccc2O3)cc(OC)c1 2691158 HGTAWCINDAUUMF-UHFFFAOYSA-N 499.592 5.897 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc(-c2ccc(F)cc2)nc2c1Cc1cccc(C)c1O2 2713399 RAVUOBLXVDFJNH-UHFFFAOYSA-N 485.584 6.635 0 40 JKAB Clc1ccc(Oc2nc3ccccc3c3nnc(-c4ccc(Br)cc4)n23)c(Cl)c1 3063652 PEOBLDJQIQQZOV-UHFFFAOYSA-N 486.156 6.806 0 40 JKAB O=C(Oc1ccccc1)Oc1ccc(N(C(=O)Oc2ccccc2)S(=O)(=O)c2cccs2)cc1 3259387 UTRFCFLFLPVNFO-UHFFFAOYSA-N 495.534 5.720 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)cc2C)c1 3272743 SYYLOALMCCRIKA-UHFFFAOYSA-N 458.587 5.214 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2ccc(C)cc2Br)nc2ccccc2c1=O 3351983 BWZLSCPXCXPWLE-UHFFFAOYSA-N 488.451 5.779 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccccc1F 3662724 HVGVLCWQXXFRHH-JCMHNJIXSA-N 468.594 5.536 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCc4ccc(Br)cc4)sc3c2)c1 3667282 MUPOBIMCJTZQTO-UHFFFAOYSA-N 469.429 6.912 0 40 JKAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(-c3ccsc3)nc1[C@H]2CC(=O)Nc1ccccc1 3841066 HQXNSJGTVILQSK-NWVKHJTRSA-N 482.671 5.316 0 40 JKAB biogenic,in-vitro O=C(O/C(=C\c1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccccc1)c1ccccc1 3876509 OAKJWWMYPFJRIE-DIBXZPPDSA-N 464.952 7.093 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccnc2)N2CCC(Cc3ccccc3)CC2)c1C 6144651 QYUQRGXIYNUYLQ-HHHXNRCGSA-N 485.653 6.649 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=S)Nc2ccc(C)cc2C)cc1 6195428 MOVDDJYMAOJJJF-UHFFFAOYSA-N 471.626 5.861 0 40 JKAB Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)cc1C 8440228 BUHCUUMCGADWTC-INIZCTEOSA-N 499.678 6.023 0 40 JKAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(CC)cc3)c(=O)c3cc(C)ccc32)cc1 8603508 ITMPXRGFXRWCBM-UHFFFAOYSA-N 468.553 5.141 0 40 JKAB Cc1nn(-c2ccc(C(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)C1 8636080 BYTWOFGOUFTVJW-DHIUTWEWSA-N 463.622 5.566 0 40 JKAB biogenic,in-vitro Cc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)cc1C 8752810 WNZHABUVAPTAHR-HSZRJFAPSA-N 480.612 5.615 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F 8762531 UJIVCZXZMNVCFR-UHFFFAOYSA-N 498.361 6.769 0 40 JKAB O=c1[nH]c(CSc2nnc(C3CCCCC3)o2)nc2scc(-c3ccccc3Cl)c12 8861603 HOVCURFERISABB-UHFFFAOYSA-N 458.996 6.028 0 40 JKAB Clc1ccc(-c2nnc(SC3c4ccccc4-c4ccccc43)n2Cc2ccccc2)cc1 8893576 WDCQHTFZMMGXGG-UHFFFAOYSA-N 466.009 7.509 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccc3oc(C)nc3c2)cc1Cl 8921117 XGMYVDGGWDAFIB-UHFFFAOYSA-N 465.893 5.068 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)/C=C/c4ccco4)c2)N3)C1 8922868 MWTLTDDGCBTCIT-UPWIVDSGSA-N 463.559 5.155 0 40 JKAB COC(=O)[C@@](Nc1nc2ccccc2s1)(C(F)(F)F)P(=O)(OCC(C)C)OCC(C)C 9109578 RICPQXCDCNFVEC-SFHVURJKSA-N 482.461 5.678 0 40 JKAB C[C@@H]1C[C@H](N(C(=O)COc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 9129600 GXTXIGCFGDZIPY-RLWLMLJZSA-N 466.537 5.872 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5)nc4c32)cc1 9158072 XSRCQPNGPYVWBJ-DEOSSOPVSA-N 456.505 6.239 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)cc1 9264056 VHTUZTYKTQJIOV-UHFFFAOYSA-N 481.581 5.156 0 40 JKAB O=C1C[C@@H](c2ccc(Cl)cc2)Cc2nc(NC(=O)C(c3ccccc3)c3ccccc3)ncc21 9292421 TXUYMYCOQMJXJI-NRFANRHFSA-N 467.956 5.813 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C1=O 9323264 HYMUPXXGUWIPRT-YQCVNYCESA-N 482.001 6.916 0 40 JKAB Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)s2)c1 9365668 IZCIHKOHWQMHNM-UHFFFAOYSA-N 466.510 5.157 0 40 JKAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1cccc(C(F)(F)F)c1 9487151 DVKDISFMRZPPEF-QGZVFWFLSA-N 490.547 5.137 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@@H](C)Sc2nc3ccccc3s2)c(Br)c1 9491351 GRQATJSPRXJFGB-SNVBAGLBSA-N 486.254 6.249 0 40 JKAB CC(=O)c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)cc1 9531074 QQTXVOHCPLFOBL-UHFFFAOYSA-N 473.580 5.617 0 40 JKAB Cc1ccccc1CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2 9602912 HOYDCJUAMIWALL-UHFFFAOYSA-N 450.507 5.380 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)nnc2-c2ccncc2)cc1C 9666489 DEXHTEZPSCCGJE-QGZVFWFLSA-N 488.642 5.714 0 40 JKAB O=C(O/C(=C/c1nccn1Cc1ccccc1Br)c1ccc(F)cc1)c1ccc(F)cc1 9679754 KAZCEEMIWTWSRV-HZHRSRAPSA-N 495.323 6.327 0 40 JKAB Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCC(c3nc4ccccc4[nH]3)CC2)cc1 9713578 VPULVSAXLGUTFJ-VWLOTQADSA-N 483.641 5.490 0 40 JKAB CCCCOc1ccccc1NC(=O)CC1(CC(=O)Nc2ccccc2OCCCC)CCCCC1 9761199 DZFXOQAQKFFGQM-UHFFFAOYSA-N 494.676 7.352 0 40 JKAB O=C(CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)NCCC1=CCCCC1 9790987 ISBJQDJLUURRIE-UHFFFAOYSA-N 476.627 6.112 0 40 JKAB CCc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc12 9832516 XFUWMIQEOWHNAX-UHFFFAOYSA-N 457.621 5.064 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc3c(oc4ccccc43)c2=O)cc1C 9834235 UEVGTUBEYNECPU-UHFFFAOYSA-N 455.539 5.480 0 40 JKAB CC[C@](C)(NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)NC1CCCCC1 9834894 ALWAFTWIRYEGQW-NDEPHWFRSA-N 458.687 5.654 0 40 JKAB O=C(Nc1ccccc1)c1ccc(CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 9883452 XAFGJSCQZVQCOL-DEOSSOPVSA-N 488.588 5.808 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)o1 9908410 IPPXANUGJKWEKX-HZPDHXFCSA-N 498.605 5.457 0 40 JKAB c1ccc(N2N=C(c3cccs3)C[C@@H]2c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1 10013388 AGYWCMRVKXIGPR-AREMUKBSSA-N 486.600 7.703 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc2C)c(C)c1 10112016 DOOHZSCYCGLHEK-OAQYLSRUSA-N 478.658 6.201 0 40 JKAB c1ccc(COc2ccccc2[C@@H]2Oc3ccccc3[C@H]3CC(c4cccc5ccccc45)=NN23)cc1 12192460 BYBBTJXIHCKVPU-NDKRRWIDSA-N 482.583 7.661 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1 12192830 MJBQTEXHCHEOMD-XRKRLSELSA-N 494.978 7.110 0 40 JKAB COc1cc(CSCc2csc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n2)cc(OC)c1 12287329 ABVFPCYSDWISNR-UHFFFAOYSA-N 490.650 6.442 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccc(O)c3)nn2[C@H]1c1ccccc1Cl 12377941 RVTGWMSIZWYHFH-QHCPKHFHSA-N 487.947 5.240 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12 12475728 YZDLJJCHRXTLLM-MUUNZHRXSA-N 485.653 5.991 0 40 JKAB CCOc1ccc2nc(S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3)[nH]c2c1 12532643 UKQUOIHGEPXHQI-QFIPXVFZSA-N 451.979 6.396 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)c2ccc3c(c2)[C@H](C)C(=O)N3)n1-c1ccccc1 12543663 ZWSJLPQJAXCBNQ-SFHVURJKSA-N 484.581 5.185 0 40 JKAB C[C@H](Sc1ncnc2scc(-c3ccc(F)cc3)c12)C(=O)Nc1ccc(N2CCOCC2)cc1 12607183 XGCMIQCKDBRXQG-INIZCTEOSA-N 494.617 5.453 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccccc2Cl)cc1 12650025 YOASFAVMIOXFNJ-UHFFFAOYSA-N 499.423 6.371 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=O)Nc2ccc(Cl)cc2)cc1 12705773 WKHLEJHYBUECGJ-UHFFFAOYSA-N 459.977 6.341 0 40 JKAB O=C(COc1cccc2c1CCC[C@@H]2O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 12747964 DVKHCFDYHADXIE-QFIPXVFZSA-N 484.474 5.345 0 40 JKAB CCOC(=O)c1cc(Cl)c(OCC(=O)N2CCC(Cc3ccccc3)CC2)c(Cl)c1 12918627 ORQHFBJRHBCBNE-UHFFFAOYSA-N 450.362 5.030 0 40 JKAB COc1ccccc1/C=C(/CC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2)c1nc2ccccc2s1 13134174 MXUMKYSRFLKQNK-JCUSNKDWSA-N 486.681 6.957 0 40 JKAB Cc1ccc(C)c(-n2c(SC[C@@H]3COc4ccccc4O3)nc3sc(C)c(C)c3c2=O)c1 13147699 MBZBQPWHKJCSOE-SFHVURJKSA-N 464.612 5.613 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)c2n1 13148746 PPBDBYHRBJLBRJ-UHFFFAOYSA-N 499.781 6.752 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13495733 CCJPICJWEIJNDQ-HSZRJFAPSA-N 476.650 5.543 0 40 JKAB CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(c1ccccc1C)C2=O 13548891 IYYXBIIGSVLAAI-UHFFFAOYSA-N 452.535 6.058 0 40 JKAB CC(C)OCCCNC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584457 INGTVGKCGZKLEW-UHFFFAOYSA-N 495.066 5.066 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)COc4ccccc4)nn32)cc1 13770442 GKBNGQSGHJTCLK-GOTSBHOMSA-N 489.963 5.104 0 40 JKAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 14126515 CGRLRHGTYCWLQD-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2Cl)CC1 14277288 NRFABUGKNSZNPR-UHFFFAOYSA-N 478.061 6.221 0 40 JKAB O=C1C[C@H](c2ccc(OCCc3ccccc3)cc2)c2sc(C(=O)O)c(-c3ccccc3)c2N1 15084779 TVNYBMSXLXWITL-JOCHJYFZSA-N 469.562 6.209 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc3oc(C(=O)c4ccc(OC)c(OC)c4)c(C)c3c2)c1 15729536 LNZVPCWONDFXFT-UHFFFAOYSA-N 475.497 5.259 0 40 JKAB biogenic CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c12 16042751 YBSQHOZNLJXYKR-OAQYLSRUSA-N 479.573 5.485 0 40 JKAB biogenic O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(-c2ccccc2)cc1 16493058 BLGWKGYASLWNSS-UHFFFAOYSA-N 483.559 6.490 0 40 JKAB CCOc1c(Br)cc(Br)cc1CNC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 16688063 TXRYLPQGDCDEPN-DELCKGKKSA-N 471.277 6.449 0 40 JKAB CN1CCc2c(sc(NC(=O)c3nc4ccccc4s3)c2-c2nc3ccccc3s2)C1 16837203 ATYWQJQGIATSNV-UHFFFAOYSA-N 462.625 5.875 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)c(C)c2)c1 16956120 YRYDNVKCYUIDFT-UHFFFAOYSA-N 497.418 5.862 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1oc2ccccc2c1NC(=O)[C@@H]1COc2ccccc2O1 19927839 OSBDQJZXNAMCSJ-FQEVSTJZSA-N 482.414 5.482 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(C)c2)cc1Br 20152988 KBZTZMHETMYAAO-UHFFFAOYSA-N 489.391 5.035 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 20244261 NQWVJIWDOBDMOE-DEOSSOPVSA-N 471.409 6.062 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 20459743 CTLRAMSSRWCAJG-VWLOTQADSA-N 466.603 5.038 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(Cl)cc2)cc1 20486721 KRXCIHUWPDFXMM-VWLOTQADSA-N 485.049 5.747 0 40 JKAB C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2Cl)cc1 20572298 NRVLOSCDJOQZHH-HNNXBMFYSA-N 490.025 5.818 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)cc1 20767232 WOOXLNXMMDQETD-UHFFFAOYSA-N 470.978 5.133 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1cc(-c2cccs2)on1 21524152 AFLXVBVVPNAWPY-UHFFFAOYSA-N 463.584 5.526 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2s1 21595339 FROODYBJEIIBBZ-KPKJPENVSA-N 452.605 5.295 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)cc1 21796432 DWMFVEKJKRMABU-UHFFFAOYSA-N 491.570 5.497 0 40 JKAB Clc1ccc(COc2ccc(CNCCCSc3nnnn3-c3ccccc3)cc2)cc1 22108766 YNWVZGDNNRJLID-UHFFFAOYSA-N 466.010 5.167 0 40 JKAB Cc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 22274596 IEWMQQRXAWCJKX-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1)c1ccccc1 22427831 DZFCSELAXGPBCK-LJAQVGFWSA-N 484.621 5.405 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(I)cn3)o2)cc1Cl 22574532 HFAGADQFLJOYKP-RMKNXTFCSA-N 464.690 5.560 0 40 JKAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCC3)nc2c1=O)N(c1ccccc1)c1ccccc1 23109036 UFBYFTAEFZSTSK-UHFFFAOYSA-N 497.580 5.078 0 40 JKAB Cc1ccc(Nc2nc(C)c(NC(=O)COc3ccc(Cl)cc3)c(Nc3ccc(C)cc3)n2)cc1 28049285 RRZNKDUACFSKBW-UHFFFAOYSA-N 487.991 6.560 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c2ccccc2)cc1 30757691 ZHXYFNJXTFULFI-GDLZYMKVSA-N 498.648 6.240 0 40 JKAB Cc1nc(NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)sc1SCC(N)=O 31800026 BPEYDMXWEDOZKC-UHFFFAOYSA-N 486.669 5.183 0 40 JKAB CCCCC1=NN(C(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)[C@@](O)(C(F)(F)F)C1 32100717 VRQOYENHWQCOOL-DEOSSOPVSA-N 462.512 5.421 0 40 JKAB O=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)C(c1ccccc1)c1ccccc1 32127063 AQMFIGSZOLNAME-UHFFFAOYSA-N 454.529 7.419 0 40 JKAB CC(C)CNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCc3c(F)cccc3Cl)nc2c1 33076996 LMBPNEIKLWFQFZ-UHFFFAOYSA-N 476.017 5.523 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccccc4)c(NC(=O)c4ccccc4)s3)no2)cc1 35671711 LIIOALCBPGSDTK-UHFFFAOYSA-N 480.549 6.278 0 40 JKAB O=C(Nc1ccc(N2CCCN(C(=O)C3CC3)CC2)cc1)c1ccccc1Oc1ccccc1 38679140 SSCHATVPDKEFKR-UHFFFAOYSA-N 455.558 5.180 0 40 JKAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1cccc(Cl)c1Cl 40050325 CFCXMGBZCCZPPT-UHFFFAOYSA-N 453.369 5.713 0 40 JKAB O[C@H](COCC(c1ccccc1)c1ccccc1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 40373118 IKIGGXWMIKZOCR-SANMLTNESA-N 484.562 5.037 0 40 JKAB Cc1ccc(CSc2ncc(Cl)c(C(=O)NCCC(=O)Nc3cccc(C)c3Cl)n2)cc1 41157483 SRESCUFAKGBSFT-UHFFFAOYSA-N 489.428 5.451 0 40 JKAB COc1ccc(N(Cc2nc(-c3cccc(C)c3)oc2C)S(=O)(=O)c2ccc(C)cc2)cc1 48989970 AVSDSFDDZTYUEG-UHFFFAOYSA-N 462.571 5.671 0 40 JKAB Cc1c(NC(=O)[C@@H](C)N[C@@H](c2ccc(C(C)(C)C)cc2)C(C)C)c(=O)n(-c2ccccc2)n1C 57503158 FWWQCXWXLHPWNX-NTKDMRAZSA-N 462.638 5.096 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4nccs4)sc3c2)cc1 59417650 VFWIIECUMJTIQL-UHFFFAOYSA-N 498.655 5.915 0 40 JKAB CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(C)c(Cl)c2)nc1O 64774710 DGOZXZWVMZKRQA-GOSISDBHSA-N 485.997 5.064 0 40 JKAB COc1ccc(CNC(=O)C[C@@H](c2ccc(OC)c(OC)c2)c2c[nH]c3cccc(OC)c23)cc1 85878831 FUKYGRLQOXRBIJ-NRFANRHFSA-N 474.557 5.041 0 40 JKAB biogenic COc1cccc(-c2ccc3c(-c4ncc(C(=O)N(C)CC(C)C)s4)noc3c2)c1OC 96266623 MGAWQIJIPCIOQO-UHFFFAOYSA-N 451.548 5.364 0 40 JKAB CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](c2ccccc2)[C@H](N)c2ccccc2)c(C(C)C)c1 98074325 FWSBAKFIRHTBCY-VSGBNLITSA-N 478.702 6.776 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(O)=C2[C@@H]1c1ccc(OC(C)C)cc1 101503064 YAMMNVMSKITVFS-XJFCNFDWSA-N 480.608 7.352 0 40 JKAB Cc1cc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)n(-c2nc(-c3ccc(Cl)cc3Cl)cs2)n1 101570207 JMPVXTLILKGKGQ-BORJPKMPSA-N 475.445 6.166 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc2c(c1)OCO2 102676405 SSDWZRQHJNXSIH-SWLFLMISSA-N 473.550 5.553 0 40 JKAB CCCC[C@@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1 102750249 TUOGVVHZFULDKU-ZINXYGQCSA-N 471.395 5.344 0 40 JKAB c1ccc(-c2ccc([C@H](c3ccccc3)C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1 104340220 KBSDOLGMPUPDIH-QNGWXLTQSA-N 486.658 9.520 0 40 JKAB CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918207 ZMZSWQGXOQDHQU-XZKUGJRNSA-N 469.710 6.188 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1 139079412 FKIYGBSZNMKVKX-UHFFFAOYSA-N 465.377 5.409 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 222491570 GGMNXXMASOJVOC-HXUWFJFHSA-N 495.845 5.122 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 222658407 BDNPGQAOJLNBHP-MUUNZHRXSA-N 491.075 5.912 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222669204 JFXZRHJCUMLICA-HHHXNRCGSA-N 493.047 5.440 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222933164 IFYXHUFDHXHJNX-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 222983612 ICJXNIXMFIGDIC-CQSZACIVSA-N 455.813 5.521 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 223171827 ZIHRUQVSCTXOMY-AREMUKBSSA-N 463.021 5.357 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 223175364 LMVVGDDQTHAUQD-HHHXNRCGSA-N 474.670 5.313 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1 223241222 XGGVLCIGMFFVEP-MOPGFXCFSA-N 489.454 5.283 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 223417896 HTBMIKJKEMVYRI-LXFBAYGMSA-N 491.075 6.136 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223574824 SXSKEMDKJJUROY-QHCPKHFHSA-N 493.475 6.218 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 223707618 XIYQMGFODRIJPZ-FNZWTVRRSA-N 481.011 5.576 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224025308 UIIJEOCKFVDWJI-CLJLJLNGSA-N 484.581 5.177 0 40 JKAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)cc1 224056535 ZVELADVCFFLPQE-UHFFFAOYSA-N 450.560 5.288 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c(C)c1 224111798 DOHLSFFMOCCMMD-UHFFFAOYSA-N 450.604 5.447 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 224138687 HKPLXIZLALBRNV-AREMUKBSSA-N 463.021 5.357 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)[nH]c(C)c2I)cc1 224193000 JWKPWFXKCDYIHR-UXHICEINSA-N 488.398 5.117 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 224513425 OBYIHZMGHMTOCU-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 224618334 ILLLVZRIXLHADV-XZOQPEGZSA-N 482.392 6.531 0 40 JKAB Cc1c(Cl)cccc1N(Cc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1)S(C)(=O)=O 224775747 YWTUTKXIZOUMJP-GOSISDBHSA-N 471.022 5.148 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)c1 224847440 DVCGJONTESCGQL-LOSJGSFVSA-N 474.561 5.206 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224847543 VSHGEFMAUQYNLW-INIZCTEOSA-N 465.396 5.541 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1F 224877100 YEPNFMQNXPOASS-XZOQPEGZSA-N 464.953 5.548 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)cc1Cl 224965250 OGMSRJHZYOVNNJ-LOSJGSFVSA-N 475.017 6.020 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224965582 ZPAADENQCUFQSW-GDLZYMKVSA-N 470.657 5.831 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1 225010306 CYUFKFFEZGZHFJ-VWLOTQADSA-N 493.445 5.156 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 225026803 ICBSLMYPQIEFKQ-AREMUKBSSA-N 464.650 5.619 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225118226 RHISMFOJKPVPFO-PMERELPUSA-N 498.667 5.553 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 225154579 JYCCLMKHOWFOAC-HXUWFJFHSA-N 495.845 5.123 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 225166875 XZUPZYPRXZBPHY-ROUUACIJSA-N 481.489 6.198 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F 225228953 HHNDTEHIFMWLRM-KRWDZBQOSA-N 495.458 5.155 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 225414572 DKSADQMGCITNKK-MUUNZHRXSA-N 490.594 5.596 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1 225488312 BRHVTJOEHCXBSV-SANMLTNESA-N 464.556 5.064 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 225604237 OUBDBMDPHNDBNK-HRAATJIYSA-N 495.845 5.203 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 225638755 PWJNUTDMCLOXAY-VGSWGCGISA-N 465.034 5.434 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 225643367 ZSNZOPMUWGFKHU-RUZDIDTESA-N 481.061 5.268 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cc(C(C)C)c(OC)cc2C)cc1OC 225664358 FSVVWWMLPWEJDG-UHFFFAOYSA-N 490.600 5.369 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1 225683721 AEMUIPHCZBZSCB-IZZNHLLZSA-N 473.646 5.308 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 225747990 PXCYEBDDNLNDJJ-AVRDEDQJSA-N 479.448 5.711 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2n1Cc1ccccc1Cl 225801063 XNPIPIRMKUHQRY-UHFFFAOYSA-N 498.935 5.584 0 40 JKAB O=C(CCc1nc(-c2cccc(Cl)c2)no1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 225810087 ZYZFMZBGQCRTNR-UHFFFAOYSA-N 463.765 5.999 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NC3(c4cccs4)CCCC3)c2)cc1 225865891 XCNPGVQSNQGBKY-UHFFFAOYSA-N 462.684 7.033 0 40 JKAB CCOC(=O)c1cc(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)ccc1Cl 225866133 JCUSORVAOUJSQU-UHFFFAOYSA-N 470.944 6.291 0 40 JKAB CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1cccc(C)c1 255933354 KGFCVZAATFEQKD-UHFFFAOYSA-N 455.798 5.964 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](Cc3cccc4ncccc34)C2)cc1NCc1ccncc1 257206449 BDMGTPLWBLIMDL-JOCHJYFZSA-N 466.585 5.345 0 40 JKAB O=C(N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1)C1(Cc2ccccc2)CCOCC1 257310251 UEJNPLKXKMBBKS-VWLOTQADSA-N 472.604 5.557 0 40 JKAB CC(C)CCC[C@@]1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@H]21 257320336 VWIOHWQLVFPGKQ-GXPCMXLGSA-N 459.627 6.073 0 40 JKAB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@@H](O)C[C@]12C 257455538 JLYBBRAAICDTIS-GUKHRDNOSA-N 476.742 5.471 0 40 JKAB biogenic,in-vitro Cc1ccc(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccccc2)c(C)c1 260920131 FTPAVYPTVGXACQ-HSZRJFAPSA-N 464.631 5.301 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccccc1NS(=O)(=O)c1ccccc1 408545319 KICILWPAOSYMMS-UHFFFAOYSA-N 460.580 5.891 0 40 JKAB COc1ccccc1Oc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1 408636995 FCLXRIFJIFKROE-HKUYNNGSSA-N 493.943 5.308 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12 408668618 MJAWKJZCKSMZRO-UHFFFAOYSA-N 468.553 5.831 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 408680870 SBNGEYHANNTPIN-JOCHJYFZSA-N 456.539 5.039 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408703471 GCKUTJJQQLUUPH-HSZRJFAPSA-N 490.934 6.385 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705058 XPZVDOFCRSAZFF-VWLOTQADSA-N 495.000 5.543 0 40 JKAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NC2CCCCC2)cc1)S(=O)(=O)c1ccccc1 408727565 FNACMUSVHYVKBF-UHFFFAOYSA-N 497.060 6.106 0 40 JKAB COc1cc(Cl)c(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1OC 408802782 HHWRMPLMVKPCCH-KTKVCYSRSA-N 472.030 6.411 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)s1)c1ccccc1Br 408822877 CGMDYTXXNBJHLG-UHFFFAOYSA-N 469.791 7.145 0 40 JKAB CC(C)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408972999 XCUMOHFEOSKLEZ-UHFFFAOYSA-N 491.440 5.946 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(C(C)C)C3=O)cc2I)c1 409014857 LREXCURFYQLWAC-YBFXNURJSA-N 493.366 5.623 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C1=O 409055074 CCCUVZKLGYHBAA-HMAPJEAMSA-N 496.382 6.278 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nnc2-c2ccc(Cl)cc2)cc1 409106451 MEQVZXMCXPMUNJ-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB Cc1ccccc1NC(=O)CSc1n[nH]c([C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)n1 409158349 RBFRUOCZDNERFX-IBGZPJMESA-N 492.432 5.278 0 40 JKAB O=C(COc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl)Nc1ccccc1 409171829 BKSMUOUEPZPMDX-DEDYPNTBSA-N 482.323 5.108 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409172214 DESNGHSDPAGHQD-ISAVSCMOSA-N 462.515 7.254 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)c1ccc(C(=O)OC(c2ccccc2)c2ccccc2)cc1 409180828 VYNXRXBWZBCCOF-UHFFFAOYSA-N 498.578 7.579 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C1=O 409244095 XOHNMNGFVXHROM-GZTJUZNOSA-N 466.784 6.128 0 40 JKAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1cc2cc(Br)ccc2o1 409348887 QRCYXJHUMMXHIH-CZUORRHYSA-N 477.428 5.261 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2C)cc1 409357033 IGZNEMYZJKKCPE-FQEVSTJZSA-N 484.710 6.104 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)c1C 409357686 CNNCPESJPHAGGU-UHFFFAOYSA-N 481.474 5.903 0 40 JKAB Cc1ccc(-c2n[nH]c(O)c2C(c2cccc(O)c2)c2c(-c3ccc(C)cc3)n[nH]c2O)cc1 409368635 FRCCMCWLUZBOMF-UHFFFAOYSA-N 452.514 5.381 0 40 JKAB O=C1S/C(=C/c2coc3c(Cl)cc(Cl)cc3c2=O)C(=O)N1c1ccc(Cl)cc1 409372045 XVXJPMGKVJHLIH-PJQLUOCWSA-N 452.702 5.994 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2cc(Cl)ccc2Cl)cc1 409411489 XPEYAGZQNVRBAM-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB COc1cc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)ccc1OC(C)C 524730924 CNPQDSHZKFUPQF-SANMLTNESA-N 487.600 5.293 0 40 JKAB biogenic Cc1c(C(=O)N2CC[C@H](Cc3cnc4ccccc4c3)C2)cccc1-c1ccc(OC(F)(F)F)cc1 585293938 CDZSFFJLWSPOJZ-HXUWFJFHSA-N 490.525 6.814 0 40 JKAB CCN1CCCCCCN(C(=O)CC(C)(C)C)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643582890 DZCKIGAWSMNEJU-VWLOTQADSA-N 478.677 5.978 0 40 JKAB CCCn1c(SCc2nc(-c3ccc(F)c(Br)c3)no2)nc2ccccc2c1=O 669560144 YYFQPZQPCRILDR-UHFFFAOYSA-N 475.343 5.050 0 40 JKAB O=C(CCCSc1ccc(Cl)cc1)N1CCC[C@@H](COc2ncccc2C(F)(F)F)C1 1889000632 NUESFZZKKCFDAG-MRXNPFEDSA-N 472.960 5.944 0 40 JKAB Cc1c(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)[nH]c2ccc(F)cc12 2037845987 JPCRKPHMDZUGDL-KRWDZBQOSA-N 451.929 5.867 0 40 JKAB CC(C)(C)c1ccc2c(c1)[C@H]1O[C@@H](CCc3ccc(F)c(F)c3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 2037872717 CWRPVUIQWQUSIM-KFELQJHASA-N 458.545 6.213 0 40 JKAB CC(=O)[C@H]1CC[C@]2(C)C(=CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O 2332242425 PXBFSCYDCGERKN-QTGVUYRKSA-N 470.650 6.427 0 40 JKAB Cc1nccn1[C@H]1C[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242727 MAPWOLRYUBBDJS-MQFRRQCYSA-N 456.512 5.136 0 40 JKAB COc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(=O)n(-c5ccc(C)cc5)cnc4c23)cc1 642978 AUABWNFGDOBYQU-UHFFFAOYSA-N 455.539 5.490 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccc(C)cc2)cc1 648587 HUNSXHQDEUISMW-UHFFFAOYSA-N 473.602 5.317 0 40 JKAB COc1ccc(-c2cc(C(=O)N3c4ccc(F)cc4CC[C@@H]3C)c3ccccc3n2)cc1OC 688691 MCHTUACUACSIEE-KRWDZBQOSA-N 456.517 6.040 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(Cc1cccs1)C(=O)Cc1cccs1 922531 KMJPTBDQUUPWRM-XMMPIXPASA-N 468.644 5.277 0 40 JKAB Cc1cccc(Oc2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)c1 990718 RXADYGPFPHCNAS-HCXPYDJZSA-N 457.529 6.184 0 40 JKAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)c(C)c1 1320620 FTQAYMQZOKVFFB-VWLOTQADSA-N 454.353 5.618 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccccc3Cl)cc2c1 1327393 UDBHRZJZKMUFAT-UHFFFAOYSA-N 475.976 5.775 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3Cl)nnc2-c2ccncc2)cc1 1468052 NKERAQQTNQDBTE-UHFFFAOYSA-N 471.369 5.620 0 40 JKAB Cc1ccccc1C(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)c(C(C)C)oc2c1C 1797377 FKMDUXGDEXUUHO-UHFFFAOYSA-N 469.562 7.029 0 40 JKAB biogenic O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1cc(-c2ccccc2)nc2ccccc12 1831375 XFRSUUUQGOWASI-UHFFFAOYSA-N 453.501 6.731 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4cccc5c(Br)cccc45)c3)nc2c1 2050819 FOXWUZLPPWZYJN-KRWDZBQOSA-N 499.408 8.176 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2Nc2ccccc2OC)sc2c1CCCC2 2060450 JGFFMUFTEFSIDN-UHFFFAOYSA-N 450.560 5.808 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccccc2Cl)cc1 2208163 WCEKZBNBAQXZHJ-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(OCc2ccccc2)cc1 2221617 CZHBTJAWEIIZPY-QYVZARNFSA-N 457.529 5.662 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccccc1 2251237 VPQSWZPOPVOGCV-XZOQPEGZSA-N 476.964 6.352 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)ccc1OCCC(C)C 2344903 YCPCMKMNQNMWMA-DFBJGRDBSA-N 495.547 5.090 0 40 JKAB C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(I)cc1 2345458 RQEXEOZBAZISOF-IIBYNOLFSA-N 468.338 5.883 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1Cl 2352667 YLXDHWDBBRGGAB-UHFFFAOYSA-N 475.980 5.438 0 40 JKAB CCCCSc1nc(NCCc2ccc(OC)c(OC)c2)c2c3c(sc2n1)COC(C)(C)C3 2367795 SEWVYAQJDHOELO-UHFFFAOYSA-N 487.691 6.107 0 40 JKAB Cc1cc(OC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3 2373496 DSXJRFHRZDHMBS-SANMLTNESA-N 483.520 5.163 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Sc1nnc(-c2cccs2)o1)c1ccccc1 2625465 VTNCNCUMJSHYAA-QGZVFWFLSA-N 495.935 6.942 0 40 JKAB Cc1ccc(-c2nn(-c3cc(Cl)cc(Cl)c3)c(-c3ccc(C)c(C)c3)c2Cl)cc1C 2745811 SUQKKJCJBVRFBO-UHFFFAOYSA-N 455.816 8.400 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cccc(Cl)c1Cl 2798993 AZIDOYPBQBUBEK-LLVKDONJSA-N 472.319 6.589 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)COc3ccc(Cl)cc3C)c2C(=O)OC)cc1 2889783 ULMVEWCXDFJODL-UHFFFAOYSA-N 459.951 5.580 0 40 JKAB COc1cccc(OC)c1OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 3265631 AVICSYBDIBWUPN-UHFFFAOYSA-N 464.315 5.901 0 40 JKAB O=C(OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1)C1CCCCC1 3294287 GIKFNWOGRIIIQT-UHFFFAOYSA-N 469.006 6.120 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 3295732 PYHHYJDWNUQDRB-HNNXBMFYSA-N 488.560 6.058 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)C2=O)c(C)c1 3324914 APWODHLWWYATEX-NRFANRHFSA-N 481.474 5.319 0 40 JKAB Cc1cccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)Cc2ccccc2Cl)c1 3345680 RDKDCSATPXBYAY-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB O=c1c2ccccc2nc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1Cc1ccccc1 3427276 HYJDXZCSCDPPAP-UHFFFAOYSA-N 460.946 5.441 0 40 JKAB Cc1c(C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)oc2ccccc12 3655342 BIXJRXXZSYSNAP-UHFFFAOYSA-N 474.310 6.733 0 40 JKAB Cc1ccc2c(N)c(C(=O)c3ccc(C(=O)c4sc5nc(C)ccc5c4N)cc3)sc2n1 6281397 BGEZTTMYENLRGH-UHFFFAOYSA-N 458.568 5.149 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3ncnc4sc5c(c34)CC[C@H](C)C5)sc2c1 6631244 UAQYYZMUKWHPPP-LBPRGKRZSA-N 470.645 5.555 0 40 JKAB O=C(CSc1nc2ccccc2s1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc(F)cc1 8453290 OJDHJNRQAUMDRS-OAQYLSRUSA-N 465.550 6.045 0 40 JKAB Cc1ccc(-c2cnc(CCC(=O)Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)o2)cc1C 8720287 VOEHUOYJVIFUDL-UHFFFAOYSA-N 496.614 5.025 0 40 JKAB O=C(N[C@H]1CCSc2ccccc21)C1CCC(C(=O)N[C@H]2CCSc3ccccc32)CC1 8825774 SXIRRUCLDWEPCC-OWXVKCJTSA-N 466.672 5.499 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc(-c2nc3ccccc3o2)c1O 8835164 IHQYLFQAFQIHAM-UHFFFAOYSA-N 475.570 5.670 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 8901538 RJULXMKRWMJHKY-UHFFFAOYSA-N 499.998 5.473 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 9059060 RZNJGIWXVRFRTN-SFHVURJKSA-N 454.555 5.528 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2C)cc1 9064776 NCCWKCISONUIGW-UHFFFAOYSA-N 457.599 6.616 0 40 JKAB CCC1=NN(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2cccc(Cl)c2C)c2ccccc21 9075524 XCLUSNMVAHRALE-AREMUKBSSA-N 475.017 6.549 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccccc4)cc3n2)cc1 9190241 WVHBNLWUGBNEFW-UHFFFAOYSA-N 463.994 5.543 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)N(C)C3CCCCC3)nnc2-c2ccccc2OC)cc1 9223241 QOECZFXVGYRICL-SFHVURJKSA-N 480.634 5.223 0 40 JKAB O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1cc(C(F)(F)F)ccc1Cl 9278485 NPYIUGCLGBMTCE-UHFFFAOYSA-N 469.897 5.831 0 40 JKAB COc1ccc(Br)cc1-c1nc(COC(=O)c2ccc(N3CCCC3=O)cc2)cs1 9284119 SZQLRQYSKRKTIQ-UHFFFAOYSA-N 487.375 5.065 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)N(Cc2ccc(Br)cc2)c2ccccc2S1(=O)=O 9319352 QXXSDLPRNBZZNA-UHFFFAOYSA-N 491.794 5.746 0 40 JKAB COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2ccc(-c3ccccc3)cc2)c1 9344032 PHNPFLMYWHFKHK-UHFFFAOYSA-N 476.532 6.542 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2cccc(OCc3ccccc3)c2)N1Cc1ccco1 9409001 BIVHQYZSPDZETD-MUUNZHRXSA-N 477.520 5.700 0 40 JKAB COCCCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc2c1=O 9412284 ASGQKIFNGUGRGW-IBGZPJMESA-N 473.598 5.219 0 40 JKAB CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1 9415375 BVFOZWWHNLLZAH-IBGZPJMESA-N 467.978 5.110 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl)c1ccccc1 9443586 RHCIXTXFCSGJRS-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3cc(C)n(C4CC4)c3C)nnc2-c2ccncc2)cc1 9465292 VPVVAGZRCDZNBU-UHFFFAOYSA-N 459.575 5.066 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cs1 9508372 ZKWHRVGMZGGQOQ-UHFFFAOYSA-N 491.569 5.174 0 40 JKAB COc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)ccc1OCc1csc(C)n1 9549860 DXWPIOBKGISOMH-DEOSSOPVSA-N 461.543 5.399 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4ccco4)nc13)O2 9581053 FFWGYRMILGKAFC-FQEVSTJZSA-N 481.903 5.213 0 40 JKAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4c(Cl)cccc4C(F)(F)F)c(=O)c23)s1 9882890 XZENEJZWMOYNNS-UHFFFAOYSA-N 483.924 5.806 0 40 JKAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccs2)cc1 9933994 BXJJRCHGJJELED-QHCPKHFHSA-N 477.586 5.212 0 40 JKAB COc1ccc(CCN2C(=O)CC[C@H]2c2c(-c3ccc(C)cc3)[nH]c3ccccc23)cc1OC 10059340 IBDAIVXAMWODAZ-DEOSSOPVSA-N 454.570 6.067 0 40 JKAB CCc1cccc2sc(N(Cc3ccncc3)C(=O)CCCS(=O)(=O)c3ccccc3)nc12 10254366 RODDTDLMTOGEMG-UHFFFAOYSA-N 479.627 5.041 0 40 JKAB CCCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 12193859 GSMMDYXGJMBJND-ILBGXUMGSA-N 453.369 7.025 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)sc2c1CCCCC2 12413880 ZIXAFFHBSBCXKR-UHFFFAOYSA-N 473.542 5.042 0 40 JKAB O=c1/c(=C/c2ccccc2)sc2n1[C@@H](c1ccccc1)C1=C(N=2)/C(=C/c2ccccc2)CCC1 12561456 PYQNIOYPGFEFOQ-KKXCOMSTSA-N 460.602 5.483 0 40 JKAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2)c1 12567360 RZGJNHBUEXUWNX-UHFFFAOYSA-N 459.527 5.089 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2sc3nc(-c4ccco4)nc(C)c3c2C)N2CCCC2)cc1 12766571 GOTSRRURDJYPOW-HXUWFJFHSA-N 476.602 5.144 0 40 JKAB COCCN(Cc1ccccc1)C(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 12909148 IAFJAWOJJJUCKO-UHFFFAOYSA-N 456.542 5.208 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3ccc4ccccc4c3s2)cc1 13014991 QAMITEBPFKPHDD-UHFFFAOYSA-N 473.579 5.811 0 40 JKAB COc1cc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(C)c2)cc(OC)c1OC 13026225 KSSXQLFGLFXNMZ-RUZDIDTESA-N 492.572 5.061 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)cc1OC 13498179 GDBJXLRPGMTQDV-AREMUKBSSA-N 496.604 5.280 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CCC(=O)Nc2ccccn2)c2cccc(C)c2)cc1 13501497 FAUOREUPGOMEHD-LJAQVGFWSA-N 498.627 5.250 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2cccc(C(F)(F)F)c2)cc1 13648010 BRYCHOAQQTUHDQ-GOSISDBHSA-N 488.531 5.187 0 40 JKAB CCOC(=O)c1c(NC(=O)N2c3ccccc3Sc3ccccc32)sc2c1CCCC2 13717198 FPXOEXOEHDDIPK-UHFFFAOYSA-N 450.585 6.638 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@@H]1c1ccc(Cl)cc1 13811130 LQATXQMDCDHXRT-LOSJGSFVSA-N 487.028 6.830 0 40 JKAB Cc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1Cc1ccc(Cl)cc1 13858085 CMNZUUITNJMTNT-UHFFFAOYSA-N 485.031 5.234 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2C2CCCCC2)c1 13943840 XVOPKESLXFKSGM-GDLZYMKVSA-N 466.581 6.730 0 40 JKAB Clc1cnn(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)c1 13960657 MOFXEPKHXDQGOB-UHFFFAOYSA-N 472.590 7.186 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cn(Cc2ccccc2)nc1-c1ccccc1 14129301 YVUBPTSDJRGYRA-UHFFFAOYSA-N 464.569 5.477 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)Nc3cccc(C(=O)N(C)C)c3)cc12 14245539 HSCATJOLCNAOEB-UHFFFAOYSA-N 472.492 5.368 0 40 JKAB C[C@H](NS(=O)(=O)c1cccc(C(=O)NCc2ccc(Cl)cc2)c1)C12CC3CC(CC(C3)C1)C2 14356910 DRUGDCVPSZKKIP-MPVQEXEOSA-N 487.065 5.153 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)[nH]c2-c2ccc(C)cc2)cc1 14358969 QQZGUABJJDFWGF-RUZDIDTESA-N 499.680 6.933 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1ccc(F)cc1 16284536 YRFUKOGJUAZMDX-UHFFFAOYSA-N 455.518 5.148 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccccc4I)c3)nc2c1 16610919 MRZWTGZIRZPOHA-HNNXBMFYSA-N 496.348 6.865 0 40 JKAB CCN1/C(=C/C=C2\CCCC(/C=C/c3sc4ccccc4[n+]3CC)=C2Cl)Sc2ccccc21 16693715 SNGJGLALPFHEPD-UHFFFAOYSA-N 492.133 8.299 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 16750486 PGEMSBNGVFEGEA-OFVILXPXSA-N 461.558 5.476 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)c1 17206937 GTXGDEFDTFRVIC-UHFFFAOYSA-N 456.930 5.584 0 40 JKAB CCOc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2cnn3-c2ccccc2)cc1 17308016 SAFJFYIINNJFEA-UHFFFAOYSA-N 491.599 5.284 0 40 JKAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 20020407 KRAUMFFCLNNKME-OAHLLOKOSA-N 479.385 5.050 0 40 JKAB CCCCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 20266163 DQEZZOATJBPBMO-XQNSMLJCSA-N 486.037 5.335 0 40 JKAB COc1ccccc1CN1COc2c(Cl)cc3c(C)c(Cc4ccccc4)c(=O)oc3c2C1 20412262 YMTACAXDTABWGM-UHFFFAOYSA-N 461.945 5.706 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2c(C)cccc2CC)cc1 20794332 RUYOAVWQWGANAB-UHFFFAOYSA-N 486.641 5.858 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4ccccc4nc3Sc3ccccc3)C(=O)O2)cc1OC 21596666 GPCDNSOYFRHGHE-PXLXIMEGSA-N 468.534 5.748 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1csc(-c2ccsc2)n1)c1ccccc1 21998270 QIWHFISYBGZGSN-NRFANRHFSA-N 464.568 5.725 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 22274081 BWWJMFQWESQANK-UHFFFAOYSA-N 486.593 5.875 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccc(C)c(Cl)c2)cc1 22326010 GIVFDJFYSNLBJU-VWLOTQADSA-N 483.033 5.346 0 40 JKAB CCc1ccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)cc1 22745635 AMWGPUXSEUWALD-GOSISDBHSA-N 487.625 6.463 0 40 JKAB COc1ccc(-c2nnc(Sc3nc(C(F)(F)F)nc4ccccc34)n2C[C@H]2CCCO2)cc1 23053564 IGBHYBQTOFKCGP-MRXNPFEDSA-N 487.507 5.246 0 40 JKAB COc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C(C)C)cc3)n2)cc1OC 23126836 YEQCRWARYOLKGV-UHFFFAOYSA-N 499.614 5.431 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CCN(Cc1ccccc1)C2 23153893 FZAZHLROOTXFEX-UHFFFAOYSA-N 477.611 5.345 0 40 JKAB CSc1ccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 23612094 MGTVTMUJZQWAAI-NRFANRHFSA-N 450.585 5.036 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(SC)c(C(=O)N4CCCC4)c3)ccc21 26115535 HBHRDUUSMRGHFB-UHFFFAOYSA-N 493.654 5.573 0 40 JKAB Cc1ccc2c(CN(Cc3ccc(C(=O)NC4CC4)cc3)Cc3ccco3)cc(=O)oc2c1C 27576009 NZHPTEHZBBNZQT-UHFFFAOYSA-N 456.542 5.097 0 40 JKAB Cc1c(Cl)cccc1Nc1nnc(SCC(=O)N2CCC[C@@H]2c2cccs2)s1 27817618 PMMNFJZOCDOIKE-OAHLLOKOSA-N 451.042 5.761 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccccc2Cl)c1=O 28537242 RNXWRYNEMYIOPR-UHFFFAOYSA-N 451.777 5.110 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)ccc3o2)cc1C 32116708 SYMZZSDIUXTSQQ-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cl)c(C(N)=O)c2)cc1NC(=O)c1ccc(Br)cc1 32160390 CUKHYBMATQFGBF-UHFFFAOYSA-N 486.753 5.014 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)Nc3nc(C)c(C)s3)n2C2CCCCC2)c1 32859848 KHASVKJGUVNZRD-UHFFFAOYSA-N 486.667 5.208 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)Nc3ccccc3F)cc2s1 33018312 XFWVBROGMDPJKP-UHFFFAOYSA-N 466.563 6.119 0 40 JKAB CSc1cccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4cccc(C)c4n3)c2)c1 33067955 YZUPJEXLDYSFNU-UHFFFAOYSA-N 460.559 5.256 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(F)cc2)cc(Br)c1OCc1ccc(C)cc1 34690283 KBIAUMHHVBQARS-UHFFFAOYSA-N 458.327 6.127 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 34701443 RVWCBELVIMCTTB-HXUWFJFHSA-N 477.461 6.333 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2C)c1 34719633 BHUSNEWWUYLNME-UHFFFAOYSA-N 498.648 6.255 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 38615322 UKLJAFCKALVTPT-UHFFFAOYSA-N 483.033 5.165 0 40 JKAB CCOc1ccc2nc(S[C@@H](C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3)sc2c1 40487544 UOBSWFOFYQDOHI-HSZRJFAPSA-N 462.596 6.370 0 40 JKAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 44884386 SBLOQSWNGRSSLI-CYBMUJFWSA-N 499.803 5.854 0 40 JKAB CC(C)Oc1cccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)c1 57316377 ABFOLJDANGRNHA-UHFFFAOYSA-N 473.392 5.301 0 40 JKAB COc1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)cc1OC 67206708 WLQHZRJSGBJGDT-UHFFFAOYSA-N 473.554 5.117 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)Nc1cc(Cl)cc(Cl)c1 67217588 OMSTZDUTVHCQLH-UHFFFAOYSA-N 496.466 5.800 0 40 JKAB C/C(=C/CC[C@H](C)[C@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)/C(=N/O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O 71404287 HQRDPIWOOJDSNU-ICJSYQJOSA-N 469.710 7.869 0 40 JKAB biogenic,in-vitro COc1cc(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)cc(OC)c1OC 95481735 GPPODQAKCNTBQC-OTHHWFSJSA-N 482.580 6.149 0 40 JKAB O=C(NCc1ccncc1)c1cc2ccc(-c3ccc(C(F)(F)F)cc3)cn2c1-c1cocn1 96155509 FBOZUEBHAIJXGA-UHFFFAOYSA-N 462.431 5.605 0 40 JKAB COc1cc2nc(SCc3c(F)cccc3Cl)n(Cc3ccco3)c(=N)c2cc1OC 100330803 DCJFDMOMQGTMEL-UHFFFAOYSA-N 459.930 5.259 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(=O)O[C@H]2C[C@]3(C(C)C)CC[C@]2(C)O3)cc1 100941411 NTUFLFFNOUJRER-HVCNVCAESA-N 492.037 5.712 0 40 JKAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 101040565 UQKHXXIFTXJVDW-FKBYEOEOSA-N 453.325 5.353 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1Cl 102705659 LNSBDTGRZDYGSX-CJLGTYSBSA-N 498.431 7.131 0 40 JKAB C[C@@H]1C[C@@H](C)CN([C@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C1 102894484 AZUBLUCUVBKMRJ-SNUQEOBHSA-N 477.417 6.131 0 40 JKAB CC(C)c1ccc(N(CC(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c2nc3ccccc3s2)cc1 102982555 HPMIYZJQAJCYSQ-RBISFHTESA-N 461.675 6.985 0 40 JKAB C[C@@H](NC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103012744 CFOGGFIMLSKXAB-LHUKNYEISA-N 460.496 5.277 0 40 JKAB O=C(Oc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)c1ccc(Cl)cc1Cl 106682046 OOVBISHBCSNZFJ-MTJSOVHGSA-N 484.360 6.449 0 40 JKAB CSc1ccccc1NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 113965597 KJPAIPNFJXBEPG-UHFFFAOYSA-N 454.617 5.244 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 222566878 DQZKTVXBMFOWJY-CVDCTZTESA-N 461.071 5.587 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222838752 NXBIOVPPPBWHID-GOSISDBHSA-N 455.385 5.270 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 222862934 ASSVHMWQLIASEV-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc2c(c1)CCCC2 223019819 MEHUOVGQMGYPLK-OFSOJUDTSA-N 484.665 6.221 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 223407566 HANKURUYTITYSU-NVQXNPDNSA-N 493.047 5.582 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223439029 YKGRTPOKIPRYGA-HHHXNRCGSA-N 474.620 6.070 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1Cc1cccnc1 223471006 QPJPXOUMBNUTRI-PKTZIBPZSA-N 490.430 5.203 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC1CCCC1 223788392 YUFALVNZYQSYOU-SFHVURJKSA-N 493.500 6.011 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 223831097 RHEGKRJKZHMKGS-MRXNPFEDSA-N 465.446 5.562 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223852987 HGTLWSPLRXWPMQ-HXUWFJFHSA-N 457.014 5.284 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1cccnc1 223886409 MKYCVSFZEWIDGI-RRPNLBNLSA-N 482.657 5.186 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 223975833 AARVLLMZQRAHOF-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223979969 HDXKLAOHWCGSSS-GOSISDBHSA-N 493.500 6.260 0 40 JKAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 224125087 OXNJTKFWJMVCQB-UHFFFAOYSA-N 476.436 5.726 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccc(Cl)c(C)c1 224209426 HTCAPNLQONGGAC-UHFFFAOYSA-N 485.411 5.852 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224285226 FYOYEARQVAXHAA-QHCPKHFHSA-N 493.500 6.093 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224337901 GJXIAVSETGBNII-QGZVFWFLSA-N 499.866 5.995 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 224341145 JPNSSQMTQFCJJT-GOSISDBHSA-N 479.448 5.685 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224594777 RXGPLZGRCCDJMS-SSEXGKCCSA-N 498.667 6.083 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 224632141 RSXAZBQBMISBQM-RUZDIDTESA-N 452.664 5.219 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccc2ccccc2c1 224642340 VTEWTDOOOHOECG-UHFFFAOYSA-N 499.916 7.742 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 224801202 QYUGSDYOQQHWHM-QHCPKHFHSA-N 495.516 6.196 0 40 JKAB COc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224931311 NRIGSGHPXBUUFQ-KRWDZBQOSA-N 493.431 5.247 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1cccc(I)c1 224961466 ABGOXYSEDGJETE-UHFFFAOYSA-N 466.171 5.261 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 224974111 RACARSXRHRFAHU-UHFFFAOYSA-N 456.567 5.644 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 225139661 RKVDYDUZPGLPOK-MRXNPFEDSA-N 485.452 5.699 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 225217275 MXCDEIUOWFVQEP-DEOSSOPVSA-N 454.586 5.078 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 225248459 WMYVVFQGYTWPTC-MUUNZHRXSA-N 489.059 5.972 0 40 JKAB Cc1ccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1Cl 225298529 ISJZXTYOJMUJST-UHFFFAOYSA-N 456.995 5.484 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 225324527 TXYMTHWRFVGIRE-DEOSSOPVSA-N 491.459 5.801 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 225333841 KPCMYRJLXLCTJQ-HUUCEWRRSA-N 471.812 5.358 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1 225350525 UNTXFMMFZDMOFV-SVBPBHIXSA-N 468.626 6.145 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 225368836 LHGRPWFBHSEFOP-MUUNZHRXSA-N 472.629 5.239 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 225372569 LADLTYGQPWHARI-HHHXNRCGSA-N 478.677 5.662 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 225536138 QJRGDDBZMWDLLU-INIZCTEOSA-N 453.435 5.169 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225613775 YTHQCISZDCJGIT-RUZDIDTESA-N 479.020 5.030 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 225614462 MXWXXJUYRRPFOQ-FOIQADDNSA-N 485.839 5.748 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)c1 225627353 XBULZDQPXYXTSA-SXOMAYOGSA-N 499.640 5.143 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225667099 AWUKPKXTNWLYII-BTYIYWSLSA-N 453.385 5.397 0 40 JKAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225750637 YUUVYFGQFGOKRT-OAQYLSRUSA-N 494.638 5.000 0 40 JKAB C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1ccc(Cl)cc1)C[C@]2(C)NC(=O)c1cccc(Br)c1 257305251 SPBZMZSUVJHHAU-XKWXGUCDSA-N 476.842 6.557 0 40 JKAB COc1cccc2c1O[C@](C)(CCCC(C)C)[C@H]1CC3(CO[C@H]21)CN(C(=O)OC(C)(C)C)C3 257326752 WYLPMPHUFJSKBF-UNIVCBNLSA-N 459.627 5.987 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OCc1ccccc1Cl 408614136 YUDHBPFABLIJDN-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)c(C)c1 408627042 XPIRAVBVPSQUEJ-UHFFFAOYSA-N 478.614 5.079 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408636126 LKBAJJGULIZDCD-UHFFFAOYSA-N 477.269 6.753 0 40 JKAB Cc1ccc(C)c(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)c1 408642926 OIEIGMQDWHLARJ-SFHVURJKSA-N 479.374 5.850 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)N[C@@H](C)c3ccccc3)cc2)c1 408648311 XIRLVCZOFPLIKV-QFIPXVFZSA-N 488.584 5.625 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)C(=O)c2c(-c3ccc(OC)cc3)cc3ccccn23)cc1 408674605 AMUGCIWFTYBKCZ-UHFFFAOYSA-N 470.525 5.393 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 408694381 FCOIODWAMRFKLW-QHCPKHFHSA-N 496.991 5.126 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(F)cc2)cc1 408697157 FJIZYKTZQNIBDT-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB CCc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 408719552 UBTKVVGWPSSZAP-XGFDYLOESA-N 461.561 5.575 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4cccc(C)c4)c(OC)c3)S2)cc1 408778970 NTNABHPTBPFDBG-ZGOFBEGVSA-N 460.599 5.745 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C1=O 409017446 WQOICJVISVECFX-VPNURPJOSA-N 459.398 6.831 0 40 JKAB CSc1cccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 409023269 WERXNCXZVRFONA-UHFFFAOYSA-N 475.035 5.200 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 409026697 VKDJRFWSFMBZLW-UHFFFAOYSA-N 460.958 5.437 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O 409106532 NVJBOCVDYIVDOJ-MFOYZWKCSA-N 451.331 5.067 0 40 JKAB Cc1cccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2Cl)c1 409116964 MTYXKQCSAVSQPT-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccc2ccccc2c1 409133982 VEHYTFZQBGJHGE-WPWMEQJKSA-N 487.621 7.044 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(COc2cc(C)ccc2C(C)C)n1CC 409152934 GSBRBMCPUYHQQN-UHFFFAOYSA-N 452.624 5.602 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 409182018 HWHULJDMHXGTSZ-SSEXGKCCSA-N 462.593 7.148 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 409219600 RZUCGFJHKPBGKM-DGURAOSJSA-N 494.396 5.950 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2CC)cc1 409354858 AIXBMWKDVFMSIZ-NRFANRHFSA-N 498.737 6.587 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1 409359391 JCLGSDIVENHDNL-UHFFFAOYSA-N 467.447 5.769 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1OCC 409374267 ZSBOILMUDVIHQS-UHFFFAOYSA-N 493.263 5.750 0 40 JKAB O=C(O)COc1ccc(Br)cc1-c1cc(-c2cccc(F)c2)n(Cc2ccccc2)n1 585265050 SQJJZOIYJLJIMK-UHFFFAOYSA-N 481.321 5.630 0 40 JKAB CCC(C)(C)c1ccc(OCc2nc(N3CCC[C@@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc1 585267330 KJXMRMSYTUUIPM-XMMPIXPASA-N 480.008 6.436 0 40 JKAB Cc1ccc(CN2CCC[C@@H]2c2csc(NC(=O)c3ccc(Br)cc3)n2)c(Cl)n1 585294415 FAQVPRIMUQNKDN-GOSISDBHSA-N 491.842 5.852 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCc3conc3CC(C)C)ccc21 643573576 RIDZZEBLWQGQDG-UHFFFAOYSA-N 496.696 5.578 0 40 JKAB CCN1CCCCN(C(=O)Cc2ccc(C)cc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582664 GCBCGZGNVIIARC-DEOSSOPVSA-N 450.623 5.116 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)NCc4ccc(C)cc4)sc3c2)cc1 624758 YLKRECXTTPBYFT-UHFFFAOYSA-N 477.611 5.274 0 40 JKAB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1c(OC)ccc2ccccc12 684729 WCPAYGWEUJFWPD-RUZDIDTESA-N 472.570 5.647 0 40 JKAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C 687633 XMANLSYURSUPJE-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)[C@@H](c4cccnc4)C3=C(O)C2)cc1 784907 SNHNZCMOSVVRHT-WRONEBCDSA-N 497.551 5.505 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCCC1 866801 OLMYRBNIZDKDSC-OLZOCXBDSA-N 477.712 5.195 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)c1 924419 XXJXTWJMJVXDAY-UHFFFAOYSA-N 465.600 5.887 0 40 JKAB CCN(CC)C(=O)c1sc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c(C(=O)OC)c1C 997525 YYXPJMMDHFJKJG-LBPRGKRZSA-N 487.405 5.038 0 40 JKAB CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)c1ccc(C(C)(C)C)cc1 1223660 ZAKPZHIMKOIULP-UHFFFAOYSA-N 466.603 6.348 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccco2)N(C(=O)Cc2cccs2)c2cc(C)ccc2C)cc1 1353958 OURIGISQGJZMOE-HHHXNRCGSA-N 488.609 5.600 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)c3sc4cc(F)ccc4c3Cl)cc2c1 1359213 IRCIUYUTOUJASY-UHFFFAOYSA-N 491.975 6.081 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4)c1c[nH]c2ccccc12 1376573 FIGJEQSYWNCBIF-UHFFFAOYSA-N 459.600 5.552 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(I)cc2)ccc1OCc1ccccc1 1776774 YKZXNIXHDNRMFJ-RIYZIHGNSA-N 485.321 5.531 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(Br)c2)sc2c1CC[C@@H](C)C2 1783214 DITZFTSAYDNNBX-CHWSQXEVSA-N 466.397 5.218 0 40 JKAB CC(C)(C)c1ccc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 1801826 OONFDCZEFIFVNC-UHFFFAOYSA-N 468.047 7.040 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2cccc3ccccc23)cc1 2074085 CCHUZSJUXPJUPS-UHFFFAOYSA-N 464.594 6.435 0 40 JKAB CC1=CC(C)(C)N(C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2c(C)cc(C)cc21 2367703 PDPWDGYGOVROKG-AREMUKBSSA-N 478.592 5.739 0 40 JKAB CC(C)(C)c1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 2402992 YWFKFXPPTADJJT-PGRDOPGGSA-N 496.401 5.577 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)sc2c1CCCC2 2410025 RYMRPAFHVGUNCK-UHFFFAOYSA-N 474.376 6.078 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 2421382 CPZBOTHCHFFESA-IBGZPJMESA-N 497.370 5.551 0 40 JKAB C[C@@H]1CCc2c(C(=O)Nc3ncc(Cc4cc(C(F)(F)F)ccc4Cl)s3)csc2C1 2441429 SWBBXKPVRCGHKN-LLVKDONJSA-N 470.969 6.845 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccccc2Cl)cc1 2450473 VQRZKLXYQACMJE-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB COc1ccc(-n2c(SCc3cccc(Br)c3)nnc2-c2cccc(C)c2)cc1 2450550 RYKRHPALTCLMCO-UHFFFAOYSA-N 466.404 6.306 0 40 JKAB Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cc1Cl 3012190 NOGQHEQVQOATFV-DNVCBOLYSA-N 478.858 5.486 0 40 JKAB Cc1ccc(C)c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)c1 3012263 DCFAMZFZOIMNQK-JXFKEZNVSA-N 458.440 5.141 0 40 JKAB O=C(/C=C/c1cccs1)Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)/C=C/c2cccs2)c1 3203358 QJQTWHMGCWVWOB-KZZDLZNXSA-N 496.507 6.350 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)c3ccc(Cl)s3)nc2c1 3220945 RMXNAFPDWBCTIW-UHFFFAOYSA-N 495.003 5.327 0 40 JKAB CC(C)(C)c1ccc(OCc2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)o2)cc1 3231504 BSTMIQBXGCSBNN-UHFFFAOYSA-N 458.583 6.588 0 40 JKAB CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)N(C)c1ccccc1 3273245 SAFINUMKRQSFBZ-UHFFFAOYSA-N 469.581 6.625 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1cccc(Cl)c1Cl 3276654 BJGIIDDLBDIPNV-UHFFFAOYSA-N 479.408 6.627 0 40 JKAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1csc(-c2ccccc2)n1 3286448 QEQHEAJIADMILK-IBGZPJMESA-N 461.008 5.058 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccco3)n2-c2ccccc2)c2ccccc2)c1 3294763 PHSFZIXWQYGWSE-DEOSSOPVSA-N 482.565 6.008 0 40 JKAB CCOc1ccc(-n2c(SCCOc3ccc(Cl)cc3)nnc2-c2c[nH]c3ccccc23)cc1 3295630 KRVDGGNGKIXWIN-UHFFFAOYSA-N 491.016 6.639 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Oc3ccc4c5c(c(=O)oc4c3)CCC5)cc12 3384637 OLLNIWMGUJPUHP-UHFFFAOYSA-N 490.968 5.922 0 40 JKAB COc1ccc(C(=O)OCc2cccc3ccccc23)cc1S(=O)(=O)N1CCCc2ccccc21 3421343 KLRYOIXOFRLWSH-UHFFFAOYSA-N 487.577 5.347 0 40 JKAB O=C(c1ccncc1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1 3653930 DGQIYDGJFAPQDL-UHFFFAOYSA-N 496.953 5.092 0 40 JKAB CCOc1ccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(OCC)cc3)n2)cc1 3765376 KPTVPPLUHUDLHM-UHFFFAOYSA-N 459.493 6.479 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3ncnc(SCC(=O)Nc4cccc(C(=O)O)c4)c23)C1 6075261 BAQXSBDCYVGHAI-CQSZACIVSA-N 455.605 5.271 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N(c1ccccc1)c1ccc2ccccc2c1 8445896 LKHSRDJGNFDSEH-UHFFFAOYSA-N 471.969 7.000 0 40 JKAB O=C(Oc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1)c1ccccc1 8717632 CLUUHPSFYJUGHZ-OZXSUGGESA-N 470.912 6.395 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCc3ccc(Cl)cc3)nnc2-c2ccncc2)cc1C 8824208 FYHHHHULKBFNLC-UHFFFAOYSA-N 463.994 5.008 0 40 JKAB COc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)c3)nc2c1 8835373 NEFNOVLVXHQHOM-UHFFFAOYSA-N 475.570 5.665 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)ccn2)c1 8846215 KVCLDACMWDGOBY-OAQYLSRUSA-N 477.314 5.017 0 40 JKAB Cc1nc(C(=O)Nc2cc(Cl)cc(Cl)c2)nn1-c1cc(OC(C)C)c(Cl)cc1Cl 8873358 OHYQJZRCBACSKW-UHFFFAOYSA-N 474.175 6.229 0 40 JKAB CC(C)Cn1c(SCc2nnnn2-c2ccccc2)nnc1-c1ccc(Cl)cc1Cl 8892810 DSNKNKDZACHIMJ-UHFFFAOYSA-N 460.394 5.176 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)cc2)CC1 8901623 MTVHESOLSBXDHH-UHFFFAOYSA-N 495.579 5.017 0 40 JKAB CC(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 8901775 ROUDOIAPWALLLI-DHZHZOJOSA-N 484.383 5.574 0 40 JKAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c(OC)c1 8923604 MSBGGIXJUQAXCM-VWLOTQADSA-N 486.351 5.018 0 40 JKAB C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1S(=O)(=O)c1ccc(Br)cc1 8934287 JNCGTSPFAPSPJC-IIBYNOLFSA-N 457.393 5.590 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3cc(C)ccc3N12 9014207 SYPXQUYAKSOJLY-LSMVNSQTSA-N 496.994 5.601 0 40 JKAB Cc1ccc(-c2nc3c(c(SCc4ccc(Cl)cc4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116341 BENZEWPFJBPBRH-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB CCCCN1C(=O)CCc2cc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)ccc21 9137157 RBHDISCESDLRSE-UHFFFAOYSA-N 454.567 5.214 0 40 JKAB COc1ccccc1CCN1C(=O)N(c2ccccc2)[C@@H](N(O)C(=O)Nc2ccccc2)C1(C)C 9144788 DDLDLHSJNRNWAK-DEOSSOPVSA-N 474.561 5.208 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1ccc(Br)cc1 9225747 OTTNPCDJUSFNIT-QHCPKHFHSA-N 483.362 5.068 0 40 JKAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9295112 MFGVUEUGNFTJKH-WOJBJXKFSA-N 475.540 5.210 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c(Br)c1 9309538 DHCCNRSKKCNGMF-UHFFFAOYSA-N 480.391 5.131 0 40 JKAB CCOc1ccc(/N=c2\scc(-c3ccc(OC)cc3)n2CCc2ccc(OC)c(OC)c2)cc1 9345991 YYDXGKUFOXWCGJ-ZIADKAODSA-N 490.625 6.116 0 40 JKAB COc1ccccc1-c1cncnc1-c1ccc(OCc2ccc(Br)cc2)cc1O 9409973 FHVWNDJMVUGNPI-UHFFFAOYSA-N 463.331 5.866 0 40 JKAB biogenic CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 9462172 DEAKUMKNXZWIFF-UHFFFAOYSA-N 489.641 5.428 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c2ccccc2S1 9516750 QEFWCKLGSKBVDL-IBGZPJMESA-N 487.654 5.398 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(Cl)cc1F 9545876 CJEIEZWYJAXLQH-UHFFFAOYSA-N 450.926 5.729 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCC(C)CC3)N=C2c2ccc(Cl)cc2Cl)cc1C 9599344 CXFQWXWZKGWIJD-UHFFFAOYSA-N 488.484 7.090 0 40 JKAB CN(C)C(=O)[C@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)c1ccccc1 9603186 XDUMIMJCEIUCMA-HSZRJFAPSA-N 460.578 5.249 0 40 JKAB COc1ccc(Br)c(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 9666603 KEYOFMSNHCMQEV-UHFFFAOYSA-N 493.279 5.981 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2OCc2ccc(C)cc2)n2ncnc2N1 9905513 PYRSAOMGRVQBCY-RUZDIDTESA-N 485.975 5.747 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(OCc3ccccc3Cl)c2)n2ncnc2N1 9934395 AVUBPZJZWZUTSR-DEOSSOPVSA-N 471.948 5.438 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)Nc4cc(C)no4)c4ccccc4n3)ccc2c1 11240605 FHTSIYJDNLGKDJ-UHFFFAOYSA-N 467.481 5.156 0 40 JKAB Cc1ccc(N2CCN(S(=O)(=O)c3cc(C(C)(C)C)c(Br)cc3C)CC2)cc1Cl 11613864 DKKIHRPUFAKNBU-UHFFFAOYSA-N 499.902 5.528 0 40 JKAB COc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc(Cl)c(Cl)c3)n3ccccc23)c(OC)c1 12342055 WOECXXRQXLYMIF-UHFFFAOYSA-N 484.339 5.329 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2OC)c1 12479027 LKVCFKYWKYSOLL-VWLOTQADSA-N 462.546 5.134 0 40 JKAB CN1/C(=C2\C=NN(c3ccccc3)[P@]2(=Nc2ccccc2)N2CCOCC2)C(C)(C)c2ccccc21 12524638 AGGZKDPGRYXUNU-LQBGABJYSA-N 497.583 6.827 0 40 JKAB O=C(NCCc1ccc(Cl)cc1Cl)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 12695675 JOKHCTLWNXUXOK-UHFFFAOYSA-N 462.686 5.824 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1oc2ccccc2c1CSC1CCCCC1 12739092 LXHLKTREVQAHNQ-UHFFFAOYSA-N 478.614 5.723 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 12852080 DUHMXINXEMRCHR-JOCHJYFZSA-N 484.065 6.078 0 40 JKAB O=C(/C=C/c1c(F)cccc1Cl)OCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 12908170 PYLLFGKNRUJWOJ-BLGFXRMMSA-N 458.898 5.068 0 40 JKAB Cc1ccc(C)c(-c2nn(CC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)c(=O)c3ccccc23)c1 12942035 IYMVNNIINCARJY-ODAWRTACSA-N 469.629 5.401 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)cc3)nn(CN(C)Cc3ccc(F)cc3)c2=S)cc1 13073099 YDSOGXSEMCKQJY-UHFFFAOYSA-N 452.986 6.261 0 40 JKAB COc1cccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2sccc2C)c1 13084686 PSBAPKWFUBDZNG-SFHVURJKSA-N 454.514 5.151 0 40 JKAB C[C@H]1CCc2nc(NC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)sc2C1 13109129 DAGWSKBWSFBNAK-NSHDSACASA-N 458.937 5.190 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4c[nH]c(C(=O)N5CCCC5)c4)cs3)[C@@H](c3ccco3)C2)cc1 13128330 CMYVXPXPAIXPSL-HSZRJFAPSA-N 487.585 5.332 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1 13145366 NFVPEWWBLBKCPB-UHFFFAOYSA-N 465.958 6.482 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1cccs1 13497294 SBTXDIPETWJXBE-DEOSSOPVSA-N 466.603 5.572 0 40 JKAB COc1ccc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498735 KHNAXSSKLZQUHT-AREMUKBSSA-N 492.668 5.560 0 40 JKAB Cc1noc2nc(-c3cccs3)cc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCC4)c12 13642147 LRNCNYKBBAFAOG-UHFFFAOYSA-N 467.572 5.627 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 13669651 PEXQFFZCIKYJQV-UHFFFAOYSA-N 480.630 5.174 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1SCc1ccccc1 13677017 XFKITSQWYWWUCM-UHFFFAOYSA-N 466.628 5.406 0 40 JKAB Cc1cccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4cc(C)ccc4C)c(=O)n3n2)c1 13752099 ZOLCSDTWRKHPPX-XYGWBWBKSA-N 489.604 5.144 0 40 JKAB O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(OCc2ccccc2)cc1 14274179 RJIKBTPCZFIQMC-UHFFFAOYSA-N 488.996 6.838 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)cc2ccccc2c1Br 14274818 SRGURGOCMTZHMB-UHFFFAOYSA-N 484.202 6.045 0 40 JKAB O=C(Nc1ccc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)cc1)c1cc2ccccc2o1 14276155 WZFNAEGCKLMXAP-UHFFFAOYSA-N 484.364 6.119 0 40 JKAB O=C(Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccccc1I 14277703 GAPWWUUGAWNPQF-UHFFFAOYSA-N 473.701 5.740 0 40 JKAB CCc1cccc2c(C(=O)CSc3nc4cc(C(F)(F)F)ccc4n3Cc3ccccc3)c[nH]c12 14357466 RIQMZNVMUGRBTC-UHFFFAOYSA-N 493.554 7.122 0 40 JKAB CCn1ncc2c(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)cc(-c3cccs3)nc21 14772918 KMKNHTUCKXVHMX-UHFFFAOYSA-N 470.583 5.808 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3cc(C)n(C4CC4)c3C)nnc2-c2ccccc2)cc1 15019402 CIFXPCPYRASXCW-UHFFFAOYSA-N 458.587 5.671 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\Nc3cnn(-c4ccccc4)c(=O)c3Cl)c3ccccc3C2=O)cc1C 15587218 CQBLBWHALSRZJS-HAHDFKILSA-N 496.954 5.143 0 40 JKAB CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1C(F)(F)F 15911098 PTDJDASUTGQLFT-UHFFFAOYSA-N 472.492 5.755 0 40 JKAB COc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1Br 16226683 LKRZDJUBOJMGAV-UHFFFAOYSA-N 478.593 5.000 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1 16293412 YCOADTGPNBTFCR-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)o2)cc1Cl 16346663 YZBANAUSLLBTLS-FYWRMAATSA-N 454.913 7.369 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccc(OC)c(OC)c2)N1c1ccccc1 16682614 XBBQSCCBPIYIBC-XMMPIXPASA-N 465.937 5.259 0 40 JKAB CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCc1ccccc1 16742300 HZOMBBKMOAQEPU-HKBQPEDESA-N 492.575 5.109 0 40 JKAB CC(C)(C)[C@@H]1CC[C@H]2c3c([nH]c4ccccc34)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3[C@@H]2C1 17253569 CPQWLSMXDCOCJE-NPWPFVJVSA-N 461.005 6.654 0 40 JKAB O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2Cl)c1Sc1nc(O)cc(-c2ccccc2)n1 18250941 VBEJZYRZOJQLKO-UHFFFAOYSA-N 492.387 6.816 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2Cl)c(C)c1 20004538 KZPAWHYFYUGRMR-JOCHJYFZSA-N 491.440 5.447 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)sc2c1 20411873 MVTLSUDUAMLVAM-UHFFFAOYSA-N 468.387 5.295 0 40 JKAB C[C@H]1CCc2cc(F)ccc2N1C(=O)CCSCCC(=O)N1c2ccc(F)cc2CC[C@H]1C 20572244 VSBLUCPOBRDLOJ-HDICACEKSA-N 472.601 5.514 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1 20610323 INNYNLGGNNKFDJ-AWEZNQCLSA-N 471.344 5.532 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 21124033 GUUDREKCXHYNBF-UHFFFAOYSA-N 477.870 5.063 0 40 JKAB O=c1[nH]c(SCc2nc(-c3cccc(Br)c3)no2)nc2c(-c3ccccc3)c[nH]c12 21731009 YCISOPLSSWUHPT-UHFFFAOYSA-N 480.347 5.023 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)C(c1ccccc1)c1ccccc1 22570332 CLRXZPSFANAIOQ-UHFFFAOYSA-N 462.549 6.891 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C)c(I)cc1C 22748312 WATZORLEKFFQBQ-UHFFFAOYSA-N 490.366 5.197 0 40 JKAB Oc1c([C@@H](c2ccc(F)cc2)N2CCC(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22852222 JJOYHGRARTUNFD-HSZRJFAPSA-N 488.588 5.940 0 40 JKAB Cc1noc(CSc2ccccc2C(=O)N2CCC(c3nc4ccccc4s3)CC2)n1 25718190 SYBAZRWLKLBADU-UHFFFAOYSA-N 450.589 5.300 0 40 JKAB COCCc1ccc(-c2csc(NC(=O)c3cc(COc4ccc(OC)cc4)oc3C)n2)cc1 29301995 KZNHHNQWPHFCPJ-UHFFFAOYSA-N 478.570 5.740 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1nc2ccc(N3CCOCC3)cc2s1 32127167 DALPTSBKAQVODL-GORDUTHDSA-N 464.374 5.100 0 40 JKAB COc1ccc(-c2nn3c(N4CCC(Cc5ccccc5)CC4)cc(C)nc3c2C)cc1OC 32929399 OJIGIDDCZZYYHI-UHFFFAOYSA-N 456.590 5.489 0 40 JKAB COc1cccc(Cn2c(SCc3nc(-c4ccccc4OC)oc3C)nc3ccccc3c2=O)c1 32984758 PABRFNCEOMXDIE-UHFFFAOYSA-N 499.592 5.718 0 40 JKAB CCc1ccc(-c2ccc(SCc3nc(-c4cc(OC)c(OC)c(OC)c4)no3)nn2)cc1 33021998 XNCAQXCVLBGHLD-UHFFFAOYSA-N 464.547 5.074 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)c2sc(=S)n3c2nc(O)c2cc(C)ccc23)c1 33251579 QWQSGQJYGPNNJL-UHFFFAOYSA-N 455.561 5.342 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccc(C)cc2)c(Br)c1 33398163 RRNLZPOIMLJWIC-JOCHJYFZSA-N 499.430 6.104 0 40 JKAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2cccc(OCc3ccc(C)cc3)c2)SC1=S 35039334 YPMGNLZQYOWCEB-DOAWATSRSA-N 455.601 5.419 0 40 JKAB Cc1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)c(Cl)c1 35399660 JGZYKXZFMUUNDH-UHFFFAOYSA-N 456.933 5.000 0 40 JKAB COc1ccc(CNC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc4ccccc4c3)nn2C)cc1 35415838 JMJWFOVMJHVKDK-YIOBJHAYSA-N 466.629 5.217 0 40 JKAB biogenic,in-vitro CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 36735403 RJSLMDKHWLIBJE-MRXNPFEDSA-N 465.324 5.502 0 40 JKAB Cc1ccc([C@H](NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc2)cc1 38752628 KIPFTRJJUCICIX-AREMUKBSSA-N 485.049 5.409 0 40 JKAB CC(C)c1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 44841240 SXUKRBCYOHTLIO-UHFFFAOYSA-N 456.995 5.237 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CN(c3cccc(Cl)c3)S(C)(=O)=O)c2)cc1 44948632 IGRVJDHDNOPSQE-UHFFFAOYSA-N 499.032 5.273 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(Br)cc2C)nc2ccsc2c1=O 57426429 LTHJAVYLVOAVKV-UHFFFAOYSA-N 466.426 5.060 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)cc4OC)c3)nc2c1 59294064 GWZVLEKMVOSOCW-UHFFFAOYSA-N 461.543 5.201 0 40 JKAB Cc1nc(-c2cccc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)c3ccc(F)cc3)c2)oc1C 65614938 NOZIQOTYFRTWES-AREMUKBSSA-N 496.542 5.559 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1ccc(Cl)cc1F 67216457 GEVHUBXCWFEAQZ-UHFFFAOYSA-N 480.373 5.624 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2OC)cc1Cl 72332650 HFJKFXYFHHDHTK-JIPXPUAJSA-N 494.975 6.007 0 40 JKAB O=C1C2[C@@H](c3ccccc3)N(CN3[C@H](c4ccccc4)C1[C@@H]3c1ccccc1)[C@H]2c1ccccc1 100293705 GQEOESVBSCGECK-ZRBGJJMDSA-N 456.589 6.355 0 40 JKAB O=C(Nc1cccc(Cl)c1)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 102968380 WWCNKUDKBYRCCD-ZEQKJWHPSA-N 483.907 5.412 0 40 JKAB Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)c1 103683655 QSTZEKRXQRQJSR-UIHHKEIPSA-N 473.998 5.255 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 106703459 IKXGFCXOEKKFQB-MYYYXRDXSA-N 494.012 6.863 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1OC 106721326 GBCGYVWXLQWYLI-NDENLUEZSA-N 466.386 6.417 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 107027369 GOQJNWQHKYMJGV-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCc1ccc(Cl)cc1Cl 108247784 KZKPQSGJIGLWIK-OAQYLSRUSA-N 475.397 6.340 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2Cl)c1 108276690 ULHHHOKBYIDWPD-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)C2=O)cc1 113469787 OJNBRQQHNIBDKK-NRFANRHFSA-N 485.392 5.978 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1Cc1ccccc1F 214362051 CRWYRWORJODNFQ-LPYMAVHISA-N 453.922 6.295 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 216266627 VSJSSCVLGYOXNL-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB O=C(c1ccc(CN2CCCc3ccccc32)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 216360982 SABRLMNQYGQANI-UHFFFAOYSA-N 479.546 5.621 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 222453919 YDKOBYRZSIGSGL-QHCPKHFHSA-N 461.071 5.853 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222461085 OZMVMPZNVPFREU-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB CCOc1ccc(N(CC(=O)NCc2ccc3ccccc3c2)S(=O)(=O)c2ccc(C)cc2)cc1 222757345 RTSITPLSMNTGGX-UHFFFAOYSA-N 488.609 5.059 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 222931352 HCUWKROKYVXLPI-AWEZNQCLSA-N 471.812 5.358 0 40 JKAB O=C(NCCC1=CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223204995 NWITUWRSHSPKHT-SSEXGKCCSA-N 498.642 6.015 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 223325470 MAXHSIYNCAUCFF-IMRHEYAYSA-N 453.995 5.455 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)cc1 223414386 RCXOUFKHISKQQH-IZZNHLLZSA-N 470.598 5.062 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1C 223449369 YHKMWPKPKGEFCG-DFBJGRDBSA-N 499.032 5.099 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 223729892 FIWJFMZCVLHKLA-XMMPIXPASA-N 487.402 5.451 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cn2)cc1 223788552 SYEOAOTWZRBLRN-JWQCQUIFSA-N 455.587 5.152 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 223790526 DWEGDOYZHOSHFH-LOSJGSFVSA-N 475.017 6.102 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 223832231 ALFVJPGJATWWQX-OAQYLSRUSA-N 463.021 5.806 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 223942008 UCFJTYCRDKHBQM-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224187142 LENNEUGNJYHQFY-LJAQVGFWSA-N 484.684 6.297 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1cc(C)cc(C)c1C 224283954 KKZUKWJDPYJJNI-UHFFFAOYSA-N 465.593 6.719 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(C(C)C)cc1 224361485 DOHRCSNBAFMELL-SVBPBHIXSA-N 468.626 6.181 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C)c2C)cc1COc1ccc(-c2ccccc2)cc1 224552983 BBRUBBWMLKASDS-UHFFFAOYSA-N 451.566 7.200 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1cccc2ccccc12 224636266 AKCJESGVPLALGY-UHFFFAOYSA-N 499.916 7.742 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)c(OC)c1 224814704 MQQCFZAEKMKBGR-LOSJGSFVSA-N 474.561 5.206 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224833778 QHKZKJKIEWGTOE-PMERELPUSA-N 482.668 5.853 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846438 MCKYACKCYACKPW-SANMLTNESA-N 497.466 6.009 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)ccc1F 224909510 KHXFEQGHWXZMFD-ZEQRLZLVSA-N 461.587 6.450 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1 224950257 IMBLNGRUBAAFTG-NDEPHWFRSA-N 490.619 5.493 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 224966150 QQYWMVCWZOWAEE-UHFFFAOYSA-N 464.952 7.181 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 225158737 JNOYHPZPGFAUTB-VWLOTQADSA-N 455.042 5.756 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1C 225165728 GQLSMVRKJOVSAA-RRPNLBNLSA-N 499.615 5.845 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 225185254 SXJXXGWAGBOBRY-HXUWFJFHSA-N 495.845 5.123 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225243024 DDUUMSZHDQLMIP-HOTGVXAUSA-N 485.452 5.698 0 40 JKAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)c3ccc(Br)cc3)cs2)cc1 225250067 LRXTYRGRJKEMRE-XDHOZWIPSA-N 488.432 5.845 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 225290560 FATFCMQRHMLBTK-NDEPHWFRSA-N 488.697 6.034 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1 225595929 SOAOSJXOSRBRSM-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225619062 GWKVXVSIIUVKBU-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)c1 225652447 MTPKGVSTBYEMDX-KAYWLYCHSA-N 499.615 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 225740281 ZDFCODJQVKUJQA-MBSDFSHPSA-N 463.449 5.875 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 225745378 GWPSKKKOJTVLKE-NDEPHWFRSA-N 486.656 5.601 0 40 JKAB CC1=C[C@@H]2C[C@@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCc4c(Cl)cccc4Cl)cc3)C(=O)[C@@H]21 226409883 SGHNGZUXFDJZOI-CLUDHOEWSA-N 456.325 5.052 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2cccc(OCCCn3ccnc3)c2)CC1 257242616 IDIOEKPDWYUSNJ-UHFFFAOYSA-N 463.622 5.029 0 40 JKAB CN1C(=O)C2(CCN(C(=O)c3ccccc3-c3ccccc3)CC2)C[C@H]1Cc1ccc(F)cc1 257263100 LOJKWYBSFDBHBP-XMMPIXPASA-N 456.561 5.189 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2cccc(Cl)c2C)cc1 260943010 SQLWUMAAUMYECE-HXUWFJFHSA-N 497.060 5.518 0 40 JKAB O=C1CS[C@H](c2ccc(OCc3ccc(Br)cc3)cc2)N1c1ccc(Cl)cc1 408558276 SRPYMSSXCPEJCQ-JOCHJYFZSA-N 474.807 6.460 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2OCC)cc1NC(=O)c1ccc(Cl)cc1 408562036 XDWYCHSZCYGMQH-UHFFFAOYSA-N 474.966 5.191 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 408597125 WOQBYYZWFPGCPH-UHFFFAOYSA-N 466.994 5.723 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc2Cl)c(C)c1 408617400 GKWAQAOFLCDPSY-UHFFFAOYSA-N 473.038 5.456 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)cc(Cl)c1OC 408632403 FOSGJUWFHIDNFO-PDGQHHTCSA-N 494.400 5.897 0 40 JKAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1cc(Cl)c(Br)cc1C 408643346 AKDLFDPSJIXGNM-UHFFFAOYSA-N 495.801 5.264 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(NC(=O)c4ccccc4)cc3)C(=O)[C@H]2C1 408685794 RMYPDHVTYFSSFY-VWNXMTODSA-N 479.536 5.037 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 408694150 CTYBHWJQCVRIRV-HNNXBMFYSA-N 479.385 5.509 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2cccc(C)c2)cc1 408695891 URUGQSZGIVZUBU-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nc2-c2cccc(C)c2)cc1 408698305 OYORLXJYKZYLGR-UHFFFAOYSA-N 489.417 6.689 0 40 JKAB O=C1Oc2c(ccc3ccccc23)C2=C[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]12 408731959 NQVUCMJKSRPHPQ-BDGPUAICSA-N 471.512 5.362 0 40 JKAB CCOC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@H]3C2=O)ccc1Cl 409045559 ZEYOESWMCOIIRO-XDJZYPBNSA-N 492.358 5.264 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409062144 OKDZYABJIHCWCY-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409082370 PTUWHESUTMPFSY-NDENLUEZSA-N 491.440 5.971 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C(=O)N1c1cccc(Cl)c1 409100652 VYQRDWNYEGINNW-KEBDBYFISA-N 491.733 6.462 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(F)cc3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409113929 GLOALFPHQLCYRH-UHFFFAOYSA-N 495.645 6.195 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409114159 CTQOSDKKESZUCO-WPFQWDPVSA-N 452.554 6.022 0 40 JKAB CCCc1sc2nc(SCc3cccc4ccccc34)n(-c3ccc(CC)cc3)c(=O)c2c1C 409120524 WEDHVDOJWIFJCO-UHFFFAOYSA-N 484.690 7.716 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(OC)c3)n(-c3cccc(C)c3)c(=O)c2c1C 409120669 VHLWSODZJMDUAR-UHFFFAOYSA-N 493.654 5.756 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(Br)cc1OC 409131867 YRBMSSKNEVCWJH-VCHYOVAHSA-N 454.386 5.473 0 40 JKAB Cc1cc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3Cl)n2C)ccc1Br 409158723 YPZHEHDUSXXPSV-ZDUSSCGKSA-N 495.830 5.410 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)ccc1OC(=O)c1ccccc1Cl 409249469 IPTRWIPJRHAPKW-UHFFFAOYSA-N 466.946 5.824 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1cc(Br)ccc1O 409412733 ZTZDVXGBPWDPHS-UHFFFAOYSA-N 483.391 5.317 0 40 JKAB CC(C)(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)O)CCc4ccccc4)ccc3O2)cc1 585266473 CZGPFVXKWVEINT-YTTGMZPUSA-N 499.651 6.080 0 40 JKAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CC(=O)O)CC3CCCCC3)ccc2O1 585267118 IMFDKKYWNNVVBN-AREMUKBSSA-N 473.972 5.523 0 40 JKAB CCCN1CCCCN(C(=O)[C@H](CC)c2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643561945 FREGGWVKRITZLL-INOCPDNRSA-N 476.661 6.045 0 40 JKAB COc1cccc(NC(=O)c2ccc3c(c2)CN(CCC(C)C)CCCCCCCN3C(C)=O)c1 643574987 AEWPNFRFOLZXHN-UHFFFAOYSA-N 479.665 6.113 0 40 JKAB CN1CCOCCCCC2(CCN(C(=O)C3(C)CCCCC3)CC2)COc2ccccc2C1 643579525 DVGFQSOWTFXOBX-UHFFFAOYSA-N 456.671 5.277 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4)c(Cl)c3N2)cc1OC 867110 FYMJMZKYYHZENE-YJBOKZPZSA-N 494.901 5.144 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)Nc2cccc(C)c2C)c1C 871392 MRTRZFJNHVBVRS-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 884778 NSLYWJYYZWBBAD-UHFFFAOYSA-N 479.627 5.396 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3sc(C)c(C)c3c2=O)cc1 976961 OEEMJVOFZOUKGY-UHFFFAOYSA-N 486.018 5.457 0 40 JKAB O=C(Nc1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1)c1ccc(Br)o1 1096495 KTOONWFRTUBYKF-UHFFFAOYSA-N 470.326 6.572 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(F)cc3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 1327557 FNEPVXAKIHHILG-UHFFFAOYSA-N 465.912 5.564 0 40 JKAB Cc1nc(C)c(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)s1 1365093 QZFXFZLRFDOSNP-HSZRJFAPSA-N 465.594 5.736 0 40 JKAB CCOC(=O)c1oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2c(=O)c1-c1ccc(OC)cc1 1463833 YTMWCCAORPFUQZ-UHFFFAOYSA-N 478.884 5.518 0 40 JKAB biogenic Nc1nc(-c2cc(Cl)cc(Cl)c2)cc(-c2cc(-c3cc(Cl)cc(Cl)c3)nc(N)n2)n1 1588371 AESMTZNDFYAPLT-UHFFFAOYSA-N 478.170 6.046 0 40 JKAB O=S(=O)(c1cccc2nsnc12)N(CCOc1cccc2ccccc12)C1CCCCC1 2024076 PVGNORRLPMYETM-UHFFFAOYSA-N 467.616 5.247 0 40 JKAB Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nc2ccccc2o1 2085971 OLAYPDACNNTVEO-UHFFFAOYSA-N 484.693 7.338 0 40 JKAB COc1cccc(-c2nc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc3c2[nH]c2ccccc23)c1 2117371 ZOJUZZDOGYONOO-UHFFFAOYSA-N 476.363 6.629 0 40 JKAB biogenic COc1ccc(-c2nc(C(=O)NCc3ccccc3Cl)cc3c2[nH]c2ccccc23)c(OC)c1 2127214 HCQXWYPQRXYLHS-UHFFFAOYSA-N 471.944 5.984 0 40 JKAB biogenic O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 2192888 NQWWYMQMRUKQSK-UHFFFAOYSA-N 477.273 6.073 0 40 JKAB Cc1ccc(-n2c(SCCC(C)C)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1 2274697 DGCXFOBEKPJYLN-SFHVURJKSA-N 454.705 7.045 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(C)cc2)cc1 2324926 BCHPQTXQMHVKBA-LJQANCHMSA-N 476.671 6.472 0 40 JKAB Cc1ccc(-c2cn3c(C(=O)Nc4cccc(C)c4)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1 2358231 GSBUGOWISQOQBC-UHFFFAOYSA-N 477.583 7.419 0 40 JKAB Cc1ccc(C(C)C)c(OCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 2364514 NDGDCQWKDHOZPP-UHFFFAOYSA-N 461.005 7.008 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2cc(C)ccc2C)cc1 2449463 QUCNNPULNXITEO-UHFFFAOYSA-N 466.006 6.417 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)c1 2450787 CESFUXCUFJNJBO-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB O=C(Nc1nccs1)c1cc(-c2ccc(-c3cc(Cl)ccc3Cl)o2)nc2ccccc12 2671009 UGPMTOGJLBVHNX-UHFFFAOYSA-N 466.349 7.177 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(C)cc2)cc1 2715948 JQFPFUWDCWPIRW-UHFFFAOYSA-N 471.538 5.180 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c3ccccc3n2)cc1 2739922 KTJTURLMNQHUHP-UHFFFAOYSA-N 490.415 7.893 0 40 JKAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(OC)c(Cl)c4)c3n2)cc1 2770438 FCUNXYGDEXAFDE-UHFFFAOYSA-N 458.852 5.257 0 40 JKAB O=C(c1ccccc1F)c1c(-c2ccccc2)c2c3n(c(CNc4ccc(F)cc4)nn13)CCCC2 3200074 PZVRVIHNBBSSDM-UHFFFAOYSA-N 482.534 6.260 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)Nc1ccccc1Cl 3220318 VNACECXXHGOIDL-UHFFFAOYSA-N 474.051 5.836 0 40 JKAB C[C@H](OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)Nc1cc(Cl)cc(Cl)c1 3342326 YHHHQTCELCROTQ-HNNXBMFYSA-N 481.339 5.425 0 40 JKAB aggregator Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccccc2C)c2ccc3oc(=O)sc3c2)cc1C 3653729 IMJYLCNYPVKMEG-UHFFFAOYSA-N 467.568 5.124 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 4122551 ZYCAZYJDHYOJOS-UHFFFAOYSA-N 488.421 6.406 0 40 JKAB COc1ccccc1-c1cc(-c2ccc(Cl)cc2)nc2sc(C(=O)N3CCCC3)c(N)c12 6177080 SGEJFVRKIJIDCB-UHFFFAOYSA-N 463.990 6.111 0 40 JKAB CCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@H](C(C)(C)C)C3 8432056 HHTBIBGURABLIM-INIZCTEOSA-N 456.677 6.499 0 40 JKAB COc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)c1 8583036 SVHBJCSOKXACJI-UHFFFAOYSA-N 479.559 5.562 0 40 JKAB COc1ccc(OCCCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 8755813 JMCKKPRURIVLJD-FQEVSTJZSA-N 490.003 6.078 0 40 JKAB C[C@@H]1CCc2c(oc3c2cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc23)C1 8765739 AXABEKFWHYDTAH-CQSZACIVSA-N 470.388 6.274 0 40 JKAB COc1ccc(-c2c(C)c(C(=O)c3ccco3)n3ccc4cc(OC)c(OC)cc4c23)cc1OC 8791078 HZCSJRRWDQEUMB-UHFFFAOYSA-N 471.509 5.926 0 40 JKAB biogenic Cc1cccc(N(Cc2ccccc2)C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1 8899306 SALRYOHVUYPFRC-UHFFFAOYSA-N 459.527 5.099 0 40 JKAB COc1ccc(Cl)c(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)c1 8915823 SHGCZRQJRCLSMB-IBGZPJMESA-N 475.976 5.606 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3ccc(C)s3)c3cc(Br)ccc32)c1 8927757 KVKQOFXBURCBJB-XMMPIXPASA-N 484.415 5.443 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc2c(Br)cccc12 8989958 JBDYHPTVOHQPOY-UHFFFAOYSA-N 459.368 7.131 0 40 JKAB O=C(Nc1s/c(=N\c2ccccc2)n(C[C@@H]2CCCO2)c1-c1ccccc1)c1ccc(Cl)cc1 9066607 LUKOIPXHZBVAST-GDHFJQHYSA-N 490.028 6.534 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 9119227 DFZMXHREKKKZAC-SFHVURJKSA-N 470.610 5.182 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccccc3C)CC2=O)c1 9192739 SGZJPANFVBAQNQ-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(C)n1CC(F)(F)F 9216604 PFIAOFLKPGZKKK-UHFFFAOYSA-N 454.543 5.221 0 40 JKAB COc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1ccc(C)c(Cl)c1 9250155 PKQKEQVQJROHRP-UHFFFAOYSA-N 469.994 5.652 0 40 JKAB CCCc1nnc2n1N[C@@H](c1ccc(OCC)cc1)[C@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9294997 KGGZMPZQPVCXST-VQTJNVASSA-N 491.539 5.046 0 40 JKAB CCCOc1ccccc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)Nc1ccc(C)cc1 9304830 PTVPJANFFLSWMI-RUZDIDTESA-N 457.599 5.353 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 9309181 WWGKAMMKZTYQGI-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3cccc4ccccc34)=NN12 9310909 LWRNEFVZZGSMQO-HSZRJFAPSA-N 462.391 5.568 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc3c(c2)OCO3)cc1 9328040 GIALTWUOZCIGNM-UHFFFAOYSA-N 457.551 6.207 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2ccc(Cl)cc2)c2ccccc12)Nc1ccccc1 9391888 LVQJSOGUOUFGEU-UHFFFAOYSA-N 463.990 5.456 0 40 JKAB CCOc1ccc2cc([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1 9404418 LEUZOEPDFOGTRY-QFIPXVFZSA-N 465.937 5.138 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccc(C)cc1 9462331 SCCZCBILBCPKSO-DNQXCXABSA-N 490.991 6.661 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1ccc(Cl)cc1Cl 9571783 BTUKKNHADDAAAQ-UHFFFAOYSA-N 487.387 6.035 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2ccc(F)cc2F)nn1 9578202 RMYBQWXEOMTEEN-UHFFFAOYSA-N 472.517 5.724 0 40 JKAB CC[C@@H](C)c1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 9667615 VJEGXAVEOQEWND-RTWAWAEBSA-N 471.576 6.288 0 40 JKAB Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)c1 9713530 MCUXXDXWGOAHNG-UHFFFAOYSA-N 488.613 5.000 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 9780249 NRCQXHIDUJKMDX-UHFFFAOYSA-N 467.982 5.463 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)o1 9909386 FQRRVXAEXCQQLD-MRXNPFEDSA-N 450.589 5.153 0 40 JKAB C[C@H]1CCc2c(sc3nc([C@H](C)Sc4nnc5sc6ccccc6n45)[nH]c(=O)c23)C1 9956241 NGSWSFUNRQFHDD-QWRGUYRKSA-N 453.618 5.220 0 40 JKAB CCOC(=O)[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1OC)c1ccccc1 9984812 RLSBKJUUCPRXNF-FQEVSTJZSA-N 451.573 5.401 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 10110998 IFWRHNJIYXUEHM-UHFFFAOYSA-N 487.021 5.211 0 40 JKAB COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)CCSc3ccc(F)cc3)nc12 10187743 OATBCNFGPZFCKN-UHFFFAOYSA-N 467.591 5.863 0 40 JKAB COc1cccc(Nc2nnc(SCc3csc(-c4ccc(OC)c(OC)c4)n3)s2)c1 10267296 GVQNEOVQEVRKNV-UHFFFAOYSA-N 472.617 5.723 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)S(C)(=O)=O)c1 10329521 SFXKCUPXJHEILG-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB Cc1cc(OS(=O)(=O)c2ccc(Br)cc2)n(-c2ccc(Cl)cc2Cl)n1 11691517 RBJUOCGRKGLIOW-UHFFFAOYSA-N 462.152 5.018 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1 11916201 OBUJLHQWYAESJM-UHFFFAOYSA-N 456.567 5.263 0 40 JKAB Cc1oc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)N[C@H](C)Cc1ccc2oc3ccccc3c2c1 12372384 QSUXDGKKSGXZLU-MMBXGAQOSA-N 467.609 7.316 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 12374998 YRIYIIZPRWXGRU-UHFFFAOYSA-N 460.525 5.423 0 40 JKAB Cc1ccc(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 12483069 JDRKJZSNCMRCBK-AREMUKBSSA-N 464.606 5.962 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)Cc1ccsc1)c1ccc(F)cc1 12483492 BCZTTWWHPFUZNS-VWLOTQADSA-N 450.579 5.653 0 40 JKAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2 12542225 JQPCGSGBDIVRHE-XDJHFCHBSA-N 474.516 5.948 0 40 JKAB C[C@@H]1CCC[C@@H](NC(=O)COc2ccc3c(=O)c(-c4ccc(F)cc4)c(C(F)(F)F)oc3c2)[C@@H]1C 12600987 KPJQEKAOTMIVQN-STXHMFSFSA-N 491.481 5.938 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1cccc2ccccc12 12870655 AWICXKIONMGJBP-XMMPIXPASA-N 456.571 5.138 0 40 JKAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cn(-c2ccccc2)nc1-c1cccs1 13015472 TUBFAAAZOOPWNJ-UHFFFAOYSA-N 493.614 6.136 0 40 JKAB CCOc1ccc(C(C)=O)cc1COC(=O)c1ccccc1SCC(=O)Nc1cccc(OC)c1 13039101 IQBZZORACOTBLA-UHFFFAOYSA-N 493.581 5.384 0 40 JKAB Cc1ccccc1-c1noc(COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)n1 13069396 JUOQYPLLUQJBSJ-UHFFFAOYSA-N 457.317 5.262 0 40 JKAB CCCCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nnc1-c1ccc(OC)cc1 13108816 XRFOWCBCULXXMN-UHFFFAOYSA-N 490.633 5.287 0 40 JKAB COc1ccc([C@H](CNC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)N2CCCCC2)cc1 13110083 IZEHDRRLTHUQDB-QHCPKHFHSA-N 498.048 5.619 0 40 JKAB O=C(CSc1nc2ccccc2n1CCc1ccccc1)Nc1c(Cl)cccc1Cl 13135043 BDLBMAQGSSYCGO-UHFFFAOYSA-N 456.398 6.317 0 40 JKAB CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c1C 13141861 NDSDEPBVNCRGND-UHFFFAOYSA-N 486.977 5.408 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 13388529 UVZCVWAZWPIQSU-UHFFFAOYSA-N 477.369 5.963 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498128 JTMARLNOMBXUMA-VWLOTQADSA-N 450.579 5.571 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500211 VOCBFNIKHZBYNQ-VWLOTQADSA-N 488.636 5.068 0 40 JKAB COc1cc(OC)c(-c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)[nH]2)cc1Br 13532801 VVMBBRYULCTBFL-UHFFFAOYSA-N 471.301 6.469 0 40 JKAB Cc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(Cl)cc4)c(=O)n3n2)cc1 13944021 VILHNEMUQMNLEI-HAHDFKILSA-N 495.995 5.180 0 40 JKAB CCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(C)cc2)n(C)c2ccccc12 13945672 QALIZPVHQCCMMT-MUUNZHRXSA-N 451.570 5.225 0 40 JKAB Cc1c(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)cccc1-c1nc2ccccc2o1 14278057 HDWGJJUZYUPQDP-UHFFFAOYSA-N 489.786 7.398 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)NC1CCCCCC1 15980200 YXXMLCURTKGMQC-UHFFFAOYSA-N 462.635 5.508 0 40 JKAB CC1=C[C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 15996379 QUJRAPHNHYOQJU-BJESRGMDSA-N 462.977 5.044 0 40 JKAB COc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccccc1F 16195856 ZLLBLJGEIUAPHG-UHFFFAOYSA-N 483.381 5.989 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c([C@H](O)c2ccccc2)nc2ccccc21)[C@H](C)COC 16776814 JTMGAQXFWYWKDQ-LYZGTLIUSA-N 471.601 5.057 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccc3)c2-c2nc3ccccc3s2)C1 16890355 IDQVCNQWQUAFPC-VAWYXSNFSA-N 459.596 5.581 0 40 JKAB CCCCCc1cc(OC(=O)CCCN(CC)CC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@H]21 17121338 AQPWWRKGDSHBSA-BJKOFHAPSA-N 455.683 7.058 0 40 JKAB COc1ccc(-c2nnc([C@H](C)Sc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)o2)cc1 19294704 IOMKKPHSYMZCDB-HNNXBMFYSA-N 482.997 5.433 0 40 JKAB C[C@H]1Oc2ccc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)cc2N(C)C1=O 19796674 WMOSUYTVUIGYRV-QGZVFWFLSA-N 469.566 5.324 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)Nc1ccc(-c2ccc(CO)o2)cc1 20151093 ZTDCADPSBXKXGL-JLHYYAGUSA-N 453.416 6.370 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449544 RQFGTEGORBSTGE-ZDUSSCGKSA-N 479.360 5.525 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c(C)c1 20492705 UYYNHOCDHCDFAH-QGZVFWFLSA-N 483.461 5.029 0 40 JKAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(SC)cc2)cc1 20970248 BZZSNRXILHFNCI-XMMPIXPASA-N 456.571 5.694 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2Cl)CC1 21124655 IDPURANFJMTVJF-BJMVGYQFSA-N 460.405 5.340 0 40 JKAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Br)ccc3o2)c1 21579554 WHTNJTYZXIAOGH-UHFFFAOYSA-N 482.359 5.393 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1cc(Cl)ccc1OC 21580182 JVWCDZRGSWTALI-UHFFFAOYSA-N 466.950 5.027 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232809 ULJQSPKFFCGFGQ-UHFFFAOYSA-N 484.593 5.241 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCc3ccccc32)cc1)c1ccccc1 22520184 MCCUEQQDUJFPGN-QHCPKHFHSA-N 489.619 6.383 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2)c1 22707108 OQFBCJBOUCLVMR-FYWRMAATSA-N 470.956 7.121 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc2ccccc2c1 22717709 UDXXWFBHKNILQF-UHFFFAOYSA-N 480.637 5.289 0 40 JKAB CCOc1cc(OCC)cc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)c1 22745585 QXHCETNUWGZVQU-UHFFFAOYSA-N 487.604 5.625 0 40 JKAB O=C(CN1CCOCC1)Nc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 23058022 RTEQJIASOMDGRI-UHFFFAOYSA-N 457.961 5.493 0 40 JKAB C[C@H](NC(=S)Nc1cccc(F)c1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182437 GLFYGBMFPPBWIT-GAJHUEQPSA-N 472.630 5.265 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1ccc(COc2ccccc2)o1 23731778 HTVOPIUPTAPVPH-UHFFFAOYSA-N 463.965 5.646 0 40 JKAB COc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCC(C)CC2)c(OC)c1 26770885 HSANRXUNKYOMBA-SANMLTNESA-N 478.658 6.456 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cccc(Cl)c1 32115054 WCKVBDJNKNTVIV-UHFFFAOYSA-N 478.307 6.207 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCc3cc(=O)c4cccc(Cl)c4[nH]3)n2C)cc1 33067705 KKHTTWQDVOHXSY-UHFFFAOYSA-N 454.983 5.305 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)cc1C 33396118 FSVHETFSZGGLDD-SFHVURJKSA-N 472.994 5.014 0 40 JKAB CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@H](Nc1ccccc1C(F)(F)F)C(Cl)(Cl)Cl 35047585 VXKWFFYOIFTXMQ-WFBYXXMGSA-N 498.587 6.521 0 40 JKAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccccc1SCc1nnnn1-c1ccccc1 39984285 HAPYYGNIBDURKX-UHFFFAOYSA-N 475.577 5.778 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1 44885642 GYIXHBIZXIGVRJ-AREMUKBSSA-N 491.012 5.969 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 44904880 VQPXYHVDAPWLDS-FQEVSTJZSA-N 466.603 5.302 0 40 JKAB Cc1cccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)c(Br)c3)no2)c1 57486910 NRKDAWVXKUWEEQ-UHFFFAOYSA-N 455.287 5.054 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)N(C)c3cccc(Cl)c3)nc3ccsc3c2=O)c1 57488332 IMQQFTLCGBZSSA-UHFFFAOYSA-N 470.019 5.473 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)c(C)c1 57488844 JZJIMQVPOHSDLD-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641661 GPGGOJMBPFYHDA-RUZDIDTESA-N 490.627 5.569 0 40 JKAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)[C@H](C)Oc3cc(C)ccc3C(C)C)n2)cc1 59299838 ULZPGQCNRRAKMI-MSOLQXFVSA-N 465.619 5.845 0 40 JKAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1 62625948 TXPSCYBQJHNQNN-LVXARBLLSA-N 499.533 5.148 0 40 JKAB Cc1ccc(-n2cc(-c3nc(-c4ccc(Br)cc4)no3)c3ccccc3c2=O)cc1C 67245289 BBZQDEYNLQVJAW-UHFFFAOYSA-N 472.342 6.087 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc(C(F)(F)F)cc4)nccn3n2)cc1C 67290010 KUBZRSILGQFQQI-UHFFFAOYSA-N 456.493 5.763 0 40 JKAB O=C(CCCN1C(=O)c2ccccc2C1=O)N[C@H](c1ccccc1)c1ccc(-c2ccccc2)cc1 67319230 HMTGWJTVZWEYPJ-GDLZYMKVSA-N 474.560 5.636 0 40 JKAB O=C(c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2)N1CCN(c2nccs2)CC1 95926539 GUBPRBRVGVGZST-MSUUIHNZSA-N 458.612 5.202 0 40 JKAB COC(=O)C[C@H](c1cccc2cccnc12)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115492 LHEPERQVSXBCQN-LJQANCHMSA-N 467.477 5.114 0 40 JKAB biogenic C[C@@H]1CCc2c(c3ccccc3n2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1 96300010 PNGVAHJMTIGBKL-XMMPIXPASA-N 477.652 5.814 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 100187244 ZXMAQVWJQVIJPQ-VLHNATBGSA-N 451.953 6.072 0 40 JKAB Fc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1 100828335 IPAXRDVATFEYOP-NRFANRHFSA-N 481.756 6.556 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C=C(c2ccccc2)N3)cc1 101017670 HSQOUQCFHLDRPX-JOCHJYFZSA-N 477.977 5.097 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)CC(c3ccc(Br)s3)=Nc3ccccc32)cc1 102300962 BKRAJQIXMUWZAM-UHFFFAOYSA-N 482.403 5.569 0 40 JKAB O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 102801526 AQPAZHNEHYWLPH-PXCGUVFGSA-N 461.517 5.130 0 40 JKAB Clc1ccc(/C=C2\CCCC3=C2Nc2ncnn2[C@H]3c2ccc(Cl)cc2Cl)c(Cl)c1 102828848 TYQOBMNQZAEUGX-LNYGYFNRSA-N 478.210 7.428 0 40 JKAB O=C1/C(=C\Nc2ccccc2C(F)(F)F)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 105903698 XDJBTAKHZGCGPK-SSZFMOIBSA-N 476.376 6.364 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1cccc(C)c1 106681262 BKGKPBVTLCNDTQ-XYGWBWBKSA-N 459.567 6.209 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1Br 106682590 SNSJWTQAKQSZNY-WQRHYEAKSA-N 466.784 6.128 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Cl 106703442 GGZWTWXCMUVLTG-ZDLGFXPLSA-N 480.369 5.480 0 40 JKAB O=C(Oc1ccc(Br)cc1)c1ccc(NC(=O)c2ccc(Br)o2)cc1 138470058 DYMPKFIVCFQIEK-UHFFFAOYSA-N 465.097 5.276 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)c3cccc(C)c3n2)cc1 138689338 ZUFLXSYXIKPLNA-UHFFFAOYSA-N 471.560 7.023 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Cl)c1OCc1ccc(F)cc1 205760569 WLZPLPUMUXHPFN-VXLYETTFSA-N 493.940 5.055 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)cc1 210808260 HWGUURNRCADCNT-HZHRSRAPSA-N 458.539 5.249 0 40 JKAB O=C1S/C(=C/c2cccc(Cl)c2)C(=O)N1Cc1ccc(I)cc1 215203344 HFSJDTSITNZLIU-OQLLNIDSSA-N 455.704 5.181 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 216375894 HSLQCQXYHYXPOM-GOSISDBHSA-N 456.995 5.106 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222652428 QBCIZHYKVROVPE-NRFANRHFSA-N 485.452 5.698 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c(Br)c1 222661922 WZPJXWXFFWNFME-GOSISDBHSA-N 489.454 5.283 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 222790217 NWACDHQPORRGLG-SANMLTNESA-N 481.011 5.434 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 222976384 HVLBXMWURUSILL-RTWAWAEBSA-N 455.425 5.407 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223058703 ZZTZVTFJUHYJGH-WOJBJXKFSA-N 457.058 5.902 0 40 JKAB CC[C@H](NC(=O)COc1ccc2ccccc2c1Br)c1ccc2c(c1)CCCC2 223082344 ZJTAOTFXMLJZCN-QFIPXVFZSA-N 452.392 6.127 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 223183132 NHQADNJVMUWAGZ-KRWDZBQOSA-N 451.007 5.046 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)cc2)S(C)(=O)=O)c1 223240601 NFHPKGZBQDVPCW-NRFANRHFSA-N 476.642 5.249 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 223286314 FITQVBDVSRYGMU-QGZVFWFLSA-N 467.462 5.809 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 223302109 WZZLMHBDGZNXBL-MHZLTWQESA-N 493.047 5.584 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 223327029 ZLRSDCAVHQRHFV-SFHVURJKSA-N 462.204 5.396 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1C(C)C 223350080 DTXXARTUFCOSND-GOSISDBHSA-N 461.021 6.009 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 223360106 GKTAQYFYRRIBKN-MXBOTTGLSA-N 498.711 6.606 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1C 223443578 MYTKCNYAIWKCTR-KRWDZBQOSA-N 471.450 5.342 0 40 JKAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223570180 BOTDYCOITDVUIC-MUUNZHRXSA-N 493.047 5.968 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 223592928 SOMBOIXCPFJFBM-CPJSRVTESA-N 497.010 5.413 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl 223781559 RLTVSOIWEQNWSJ-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)cc1 224004197 XFTVMTXWOMYWRT-FIPFOOKPSA-N 472.629 5.101 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224025415 UIIJEOCKFVDWJI-IZZNHLLZSA-N 484.581 5.177 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1c1ccc2c(c1)OCO2 224027358 UUKRNMUEZGTJIY-IZLXSDGUSA-N 490.588 5.931 0 40 JKAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 224029278 UOZUORWTWISXGI-UHFFFAOYSA-N 484.021 5.143 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 224210812 XKGBNAKVQRSYEE-BJKOFHAPSA-N 478.543 6.377 0 40 JKAB Cc1cccc(CN(C(=O)CSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224226896 UPRCQGDWCLJMTK-SANMLTNESA-N 474.670 5.642 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)cc1C 224260588 IPFSXJZYZOABCG-IZZNHLLZSA-N 453.615 5.678 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)cc1 224287525 XJQACDVGXCXSKH-CLJLJLNGSA-N 483.593 5.922 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 224310662 QFGAWKHXRHTAQY-XMMPIXPASA-N 457.014 5.202 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224356800 DLHOTPMBYLRHEV-RUZDIDTESA-N 493.047 5.582 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1-c1cccnc1 224360395 PSLHSIAFGFRWQW-KAYWLYCHSA-N 467.642 6.185 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1 224380587 GCCYQYPUDMZIPH-IZLXSDGUSA-N 483.637 7.041 0 40 JKAB COc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224425172 ITHNVLZVUFKDFV-QGZVFWFLSA-N 497.488 5.425 0 40 JKAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1C 224492283 CNOJCNRZWBYFOL-RTWAWAEBSA-N 455.425 5.459 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(C)c1 224600729 XGJXZTTZGNNXTR-RUZDIDTESA-N 468.663 5.103 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 224611792 NTKXNVUGAHMPIL-DHIUTWEWSA-N 480.515 5.774 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 224616672 CEQIXDRMXQISLB-PKTZIBPZSA-N 492.398 5.987 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1)S(C)(=O)=O 224654382 HVWDWMHJNHNGCW-UHFFFAOYSA-N 498.604 6.421 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc3ccccc3c2)S(C)(=O)=O)cc1 224688739 UGSJBWRRHFEJCM-OAQYLSRUSA-N 466.647 5.752 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3C)cc2)cc1 224746400 OHKXANICCYADIR-LOSJGSFVSA-N 456.571 5.398 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3ccccc3C(F)(F)F)S(C)(=O)=O)cc2)c1 224784932 OJNWPPHZPGBRRR-UHFFFAOYSA-N 492.519 5.070 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c1 224916445 XQMGRXCYSIQCPB-LOSJGSFVSA-N 486.572 5.284 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1C 224956031 OIXCDJWQBCYXSD-LJAQVGFWSA-N 486.631 5.684 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224980324 VQSBOBXGNNHAKI-HXUWFJFHSA-N 473.082 5.731 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1C 225149372 DBNULOLHEZNHMN-UIOOFZCWSA-N 482.613 5.101 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 225245268 JQXFBHFKTPQXQC-OAQYLSRUSA-N 495.845 5.123 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1 225335813 YMDJEKPRAOVIKS-RPBOFIJWSA-N 455.587 5.232 0 40 JKAB S=C(NCCSCc1ccc(Cl)cc1Cl)Nc1ccc(Br)c(Cl)c1 225341708 VLBZUBQDMRQLIY-UHFFFAOYSA-N 484.699 6.629 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 225496374 YGFXUBWTQWMCMC-JPYJTQIMSA-N 479.061 5.743 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225606383 YQXKYZCBXKTIKM-YADARESESA-N 459.030 5.564 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 225747684 CGEQDWBSRQFMHT-WZONZLPQSA-N 493.475 6.218 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225919860 CERWILRFCRAVGB-HZPDHXFCSA-N 456.015 5.359 0 40 JKAB Cc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981238 LKTCHMDAGKHYEN-UHFFFAOYSA-N 458.075 5.473 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccs4)[C@H]3C2=O)cc1 245380992 ZJEZDPAHFJVQDT-WXFUMESZSA-N 462.571 5.368 0 40 JKAB Cc1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccccc3Cl)o2)c2c(C)noc2n1 257216174 CTLKEVHATSBZON-FQEVSTJZSA-N 450.926 5.439 0 40 JKAB CN(Cc1ccccc1)C(=O)CC1(COc2ccc(F)cc2)CCN(C(=O)c2ccccc2)CC1 257227350 FOWRACHQCIECFF-UHFFFAOYSA-N 474.576 5.176 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1C[C@H]1CCCO1 260912032 DXRIHTNRCXHWKH-HVETUWLQSA-N 473.429 5.331 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3C)cc2Cl)C1 260917911 JWKGSRHJZZLOFR-HCSNEJDQSA-N 480.081 5.733 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3F)c(Br)c2)cc1Cl 408553572 ATZMRBCNGUDOFP-UHFFFAOYSA-N 477.761 6.180 0 40 JKAB O=C1CS[C@H](c2cc(Cl)ccc2OCc2cccc(Cl)c2)N1c1ccc(Cl)cc1 408556333 IWVMWSPIVXMICG-JOCHJYFZSA-N 464.801 7.004 0 40 JKAB CCCOc1ccc(Br)cc1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 408585934 KJJYOVXQZISMKY-UHFFFAOYSA-N 453.332 5.945 0 40 JKAB CCCOc1ccc(Br)cc1C(=O)Nc1ccc(Oc2ccccc2OC)cc1 408587104 QCSPBLUSRNTNMU-UHFFFAOYSA-N 456.336 6.291 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(C)c(C(=O)NCC(C)C)c3)ccc21 408591567 JPEMWFUIPRKXLJ-UHFFFAOYSA-N 463.603 5.309 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCC(=O)OC(C)C 408599904 OANJPNLKXZRQIG-JMIUGGIZSA-N 493.940 5.055 0 40 JKAB CN(c1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 408619808 NPZMPNLMAPIWRP-UHFFFAOYSA-N 468.884 5.436 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2cccc3ccccc23)cc1)Sc1nc2ccccc2o1 408633666 LKQLSGLWAGSBSV-XYGWBWBKSA-N 453.519 6.778 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c(C)c1 408680918 TVZOFBGBRICDJS-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3c(C)cc(C)cc3C)cc2-c2ccc(-c3ccccc3)cc2)c1 408727890 YRJUDGMQSNJOEH-UHFFFAOYSA-N 471.604 7.692 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1ccc(F)cc1 408808556 MNDLHSHANIFTDF-UHFFFAOYSA-N 483.972 6.138 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cc(C(F)(F)F)ccc1Cl)C1c3ccccc3C2(Cl)c2ccccc21 408917770 AZMSBNIIYKAMQS-ISQHLFTMSA-N 488.292 6.106 0 40 JKAB O=C(CCSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408925128 MTAXWXJWIMHMMO-UHFFFAOYSA-N 481.426 5.915 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(C(F)(F)C(F)(F)F)C[C@@]1(O)C(C)(C)C 408958204 XUACVWKDBLJHLX-JDNHERCYSA-N 477.257 5.281 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc([C@H](C)Oc3ccc(Cl)cc3Cl)o2)c1C 409006268 IIDULOCYGQPGHQ-ZDUSSCGKSA-N 452.363 5.864 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccc(C)cc1 409040461 XZZZAKPTNLDQLO-KQWNVCNZSA-N 458.583 5.577 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1c1ccccc1Cl 409053678 GXJXXDKVVNMJST-ZDLGFXPLSA-N 450.730 7.148 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(F)cc1 409117951 YFPANMWZFIEREM-UHFFFAOYSA-N 478.789 7.140 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1 409146505 UMDLMXCDVMEIME-HSZRJFAPSA-N 489.619 5.988 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)o1 409160872 ZVZYJDJFMZYLFU-UHFFFAOYSA-N 468.760 5.104 0 40 JKAB Cc1ccc(C)c(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)c1 409196352 UCMCCHGYBNEZAJ-UHFFFAOYSA-N 475.013 7.349 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O)Nc1ccc(F)cc1 409203425 XWMICBHBQPLCOD-YBFXNURJSA-N 490.434 5.780 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O 409211994 PBUUTFOXKXSACC-MHWRWJLKSA-N 454.331 5.633 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3cccc4ccccc34)cc2Br)C1=O 409253049 YLHJFSJMGQFAJI-RGVLZGJSSA-N 481.346 5.103 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Br)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 409335997 ZNLOVLHCNXDJLC-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(C)c4C)C3=O)o2)cc1 409363972 VEKMXVGPDIJDOH-BKUYFWCQSA-N 478.595 6.031 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3)C2=O)c(C)c1 409374139 KEIFNRDUEIPFOY-BUVRLJJBSA-N 486.593 5.866 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409393361 VUVVMSOFDDCVGJ-NSHDSACASA-N 482.216 5.340 0 40 JKAB CCOc1ccc(C)cc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c(CC(C)C)c1 585265341 LYGRLTINRIDPMF-UHFFFAOYSA-N 486.033 6.031 0 40 JKAB Cc1cnccc1C(=O)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1 643588591 ZRLUZUPRXGDGML-UHFFFAOYSA-N 493.449 5.113 0 40 JKAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC2(CC1)CO[C@H](Cc1cccc(Cl)c1)C2 2037846317 WTMHXZDTANEKOZ-HSZRJFAPSA-N 462.981 5.128 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)c(Cl)c4)c3N2)cc1 675186 IUFNVDKPQKGIGE-ROUUACIJSA-N 452.839 5.897 0 40 JKAB COc1cc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc(OC)c1 783364 MDJCQUDGVJRTPB-UHFFFAOYSA-N 471.991 5.760 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N1CCCc2ccccc21 878080 MSMZAOJVQZDJDG-UHFFFAOYSA-N 460.990 5.659 0 40 JKAB COC(=O)c1ccc(N2C(=O)C(Nc3ccc(OC)cc3)=C(Sc3ccc(Cl)cc3)C2=O)cc1 958906 AEILJFRJPXIJMZ-UHFFFAOYSA-N 494.956 5.124 0 40 JKAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2O)n1CCc1ccccc1 1223713 YOCQZAZLUDLJFU-LJQANCHMSA-N 458.587 5.321 0 40 JKAB CCOc1ccc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 1320784 DDAPVYJNOKTOED-UHFFFAOYSA-N 495.004 5.130 0 40 JKAB Cc1ccc(C(=O)N2CCc3cc(-c4csc(NC(=O)c5ccc6ccccc6c5)n4)ccc32)cc1 1354714 UZKZLCHSZZXUJI-UHFFFAOYSA-N 489.600 6.727 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)Nc1nnc(Cc2ccccc2)s1 1428453 UDUVBKCAXCWZNN-UHFFFAOYSA-N 478.386 5.217 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1NC(=O)Nc1ccccc1C(F)(F)F 1640229 AIZFPUJDORVLED-UHFFFAOYSA-N 496.411 7.321 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1c(Cl)ccc(Cl)c1OC 1768335 WMCPBLOACNPYRS-UHFFFAOYSA-N 450.343 6.160 0 40 JKAB CCc1cc(OCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)ccc1Cl 1888153 PBMZCFLRMBKBQY-UHFFFAOYSA-N 481.423 7.182 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4C)nc4ccccc34)c2C(=O)OC)C1 2083751 IJHVMOFYRWDAHJ-GOSISDBHSA-N 484.621 6.826 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)sc2c1CCCC2 2085489 DBGKQHYTPXJIOM-UHFFFAOYSA-N 491.012 6.925 0 40 JKAB Cc1cccc(-n2nc(C)cc2NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)c1 2150034 XVMQWHKQXSLAGP-UHFFFAOYSA-N 465.509 5.280 0 40 JKAB biogenic COc1cccc(NC(=O)[C@H](Sc2nnc(-c3ccccc3Cl)o2)c2ccccc2)c1 2633086 CXVVPYVLOQHGRH-HXUWFJFHSA-N 451.935 5.871 0 40 JKAB CC(C)(C)c1cc(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)n(-c2ccccc2)n1 2637804 IMEBPSLNKDEIRM-OUKQBFOZSA-N 482.378 5.127 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)NCc3ccco3)nnc2-c2ccccc2Cl)cc1 2640723 WXBRBOLGMWWQDS-INIZCTEOSA-N 482.993 5.376 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccc(F)cc3)nc1SCC(=O)Nc1ccc(C)c(C)c1)O2 2691502 GYTNRNHKGDSWAI-UHFFFAOYSA-N 485.584 6.635 0 40 JKAB O=C1CN(C(=O)COc2ccc3ccccc3c2)[C@@H](c2ccc(F)cc2)c2cc(Cl)ccc2N1 2724470 YFUKALZODILJDQ-MHZLTWQESA-N 474.919 5.581 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4Cl)noc3C)c2C(=O)OC)C1 2748431 NPFNKGOVQVOFKX-CYBMUJFWSA-N 458.967 5.919 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CCCCCC2 2761434 MOPIFWKWEDUCJB-DEOSSOPVSA-N 479.667 7.056 0 40 JKAB O=C(N[C@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1Cl 3109634 XMYCTEFOLJHLTC-AWEZNQCLSA-N 456.982 5.641 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)c1ccc(Br)cc1 3226279 XMFZQDREUOFZQR-UHFFFAOYSA-N 474.163 5.693 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ccc(C(F)(F)F)cc1 3238815 LIDBXPNTFGLGPL-UHFFFAOYSA-N 456.445 5.778 0 40 JKAB CCN(C(=O)COC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C)c1cccc2ccccc12 3302291 GEPXXTKHPWRPAU-UHFFFAOYSA-N 475.976 5.565 0 40 JKAB CCC[C@H](CNC(=O)CSc1nnc2[nH]c3ccccc3n12)c1ccc(Cl)cc1Cl 3315246 GRMVSNRTADBVNK-CYBMUJFWSA-N 462.406 5.310 0 40 JKAB CC(=O)O[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]3[C@H]2CC(=O)O)C(=O)C1 5104276 GFTWFYLFSOGAEP-DBWJBIMXSA-N 476.698 6.673 0 40 JKAB CN(c1nc2ccccc2n2c(-c3ccc(C(C)(C)C)cc3)nnc12)S(=O)(=O)c1ccccc1 6148393 ADNRUPOCUDRGSJ-UHFFFAOYSA-N 471.586 5.067 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4cccc(Cl)c4)c(N)c23)cc1 6157179 SWHATAVAJQTLBQ-UHFFFAOYSA-N 485.996 7.127 0 40 JKAB Cc1ccc(-n2c(CNc3cccc(Cl)c3)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 6280040 ZPPJZVHBYSTMKE-UHFFFAOYSA-N 492.048 6.189 0 40 JKAB CCn1c(CNc2cc(Cl)ccc2Cl)nnc1S[C@@H](C)C(=O)Nc1ccc(C(C)=O)cc1 6878523 BAFNEUDKOIFXSS-AWEZNQCLSA-N 492.432 5.539 0 40 JKAB COc1ccc2nc(NC(=O)c3nc(SCc4ccc(F)cc4)ncc3Cl)sc2c1 8613718 HWULAXZFDVNOAH-UHFFFAOYSA-N 460.943 5.432 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2ncc(-c3ccccc3)n2C2CC2)cs1 8725509 OHFZRTTYKHOLRW-UHFFFAOYSA-N 460.628 6.123 0 40 JKAB Cc1nc(-c2ccc(NC(=O)c3cc(S(=O)(=O)NC4CC4)c(Cl)cc3Cl)cc2)cs1 8744902 KBZUKENGSWSSPV-UHFFFAOYSA-N 482.414 5.118 0 40 JKAB C/C=C/c1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)c(OC)c1 8755518 KLWGMMJJUGZAGR-UZHKBWCJSA-N 481.596 5.986 0 40 JKAB COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)nc2ccccc21 8758483 BHUWRBBAUYBEGN-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)c(O)c2)cc1Cl 8833333 RIGUCRFJIGSGDU-UHFFFAOYSA-N 481.961 5.606 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)CSc3nnc(-c4cccnc4)n3C3CC3)n2)cc1C 8850143 TVFQUSQYFQCDJT-UHFFFAOYSA-N 476.631 5.455 0 40 JKAB Brc1ccc2c(c1)[C@@H]1CC(c3cccnc3)=NN1C1(CCC(c3ccccc3)CC1)O2 8914009 PLNKVKLHGDMWPC-DTDTVYEOSA-N 474.402 6.442 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc2ccccc2c1 8922804 VNSFGAXSKFXOCB-HHHXNRCGSA-N 476.359 6.154 0 40 JKAB Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)c3ccc(OCC(C)C)cc3)ccc1O2 8961336 GXOQDGMLXVPHIV-UHFFFAOYSA-N 452.532 5.189 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2C2CCCCC2)c1 8966150 RCHUMOPFRWOPTN-UHFFFAOYSA-N 494.617 5.150 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)COc2cc3sc(C)nc3c3sccc23)cc1 9050070 QOZPEFBIQFNRNZ-UHFFFAOYSA-N 453.589 5.319 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)c1 9159480 RHEAEFIFVWSBLZ-OFVILXPXSA-N 450.922 5.608 0 40 JKAB CCOCCCNc1nc(SC)nc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3 9161434 SLQCRZQKTXBNPS-UHFFFAOYSA-N 460.669 5.775 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cc(C)cc1C)Cc1ccccc1 9227455 BPTCXMQILQNPRT-UHFFFAOYSA-N 487.021 5.103 0 40 JKAB C[C@@H](NC(=O)CSCc1nc2ccc(Cl)cc2n1CCO)c1ccc(-c2ccccc2)cc1 9245109 DKMXSACHNBQQOF-GOSISDBHSA-N 480.033 5.460 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)o1)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 9245176 MFXAIFMYUJXWMV-KPKJPENVSA-N 499.592 5.270 0 40 JKAB CCCCN(CC)c1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 9274090 MJOQNZUKQSNORP-UHFFFAOYSA-N 472.724 6.638 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)c1 9309195 STGMFCCLPKBMFY-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB Brc1ccc(-n2ncc3c(SCc4cccc(Br)c4)ncnc32)cc1 9346357 CRHJDZXVMCUYFN-UHFFFAOYSA-N 476.197 5.633 0 40 JKAB O=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc(Br)cc1)c1cccs1 9348385 NQFCQWJPMYLQMI-UHFFFAOYSA-N 460.736 6.190 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3Cl)s2)c(C)c1 9365143 YIGWXOMYSHGNNK-UHFFFAOYSA-N 497.429 5.210 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc(CSC)o1 9384513 BPIJOTOJBQDABS-UHFFFAOYSA-N 484.024 5.222 0 40 JKAB O=C1C[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)c2c(nc(-c3ccccc3)[nH]c2=O)N1 9409481 ZESZGXSIBFHVPY-NRFANRHFSA-N 457.917 5.143 0 40 JKAB Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1S(=O)(=O)Nc1ccc(F)cc1 9464432 JBDJPBGVVAQFMO-UHFFFAOYSA-N 493.516 5.033 0 40 JKAB O=C(c1sc(-c2ccccc2)nc1-c1ccccc1)N1CCC(C(=O)N2CCCCCC2)CC1 9476967 MOMCWLBILPQNCN-UHFFFAOYSA-N 473.642 5.732 0 40 JKAB Cc1ccnc(SCc2cc(=O)c(OC(=O)C3(c4ccc(Cl)cc4)CCCC3)co2)n1 9829300 VBEUHQGJOSFXBT-UHFFFAOYSA-N 456.951 5.101 0 40 JKAB COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(F)cc1 9872914 FGYVMPIBMBJJFB-UHFFFAOYSA-N 484.549 5.054 0 40 JKAB Cc1nc2c(ccc3nc(NC(=O)CCCS(=O)(=O)c4ccc(Cl)cc4)sc32)s1 10021042 LPTTVCRPJMILQQ-UHFFFAOYSA-N 466.009 5.060 0 40 JKAB COc1ccc(-c2cn3c(C)c(C(=O)N(Cc4ccccc4)c4ccccc4)sc3n2)cc1 10069254 NSQGQHLSLVCGIH-UHFFFAOYSA-N 453.567 6.227 0 40 JKAB COc1ccc(Oc2cc(NC(=O)CCc3nc(-c4ccc(F)cc4)no3)ccc2OC)cc1 11296118 IZECTMOIMHLNCD-UHFFFAOYSA-N 463.465 5.257 0 40 JKAB COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COc1ccc(C(C)=O)cc1OC 11867901 LPWGNHCDEIGDMR-UHFFFAOYSA-N 473.934 5.084 0 40 JKAB Cc1ccc2c(c1)[C@]1(Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN31)C(=O)N2 12124518 WKXHPIGRWUIXME-QPPBQGQZSA-N 460.331 5.106 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1 12137433 ZWRBOILAJJKARA-MUUNZHRXSA-N 479.580 6.787 0 40 JKAB CC(C)(C)c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 12192721 IQSMPUBUFWANEO-ILBGXUMGSA-N 461.403 6.989 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OCCCC)cc4)=NN23)cc1 12193453 BXQLXWVLPAGTMJ-BHYZAODMSA-N 498.667 8.067 0 40 JKAB Cc1sc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)c(-c2nc3ccccc3s2)c1C 12361221 WZBSXPWPQCGAEL-UHFFFAOYSA-N 477.032 5.707 0 40 JKAB Cc1nc(-c2ccccc2Cl)nc2sc(C(=O)N3CCCC3)c(OCCN3CCCC3)c12 12408379 YUMNIJFTUZBARJ-UHFFFAOYSA-N 471.026 5.031 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)Cc2c[nH]c3ccccc23)cc1 12474856 OMBMVEGLPPTBMO-PMERELPUSA-N 494.639 5.633 0 40 JKAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)CC1=O 12547095 JCXOBFMLVVSEOL-MOPGFXCFSA-N 487.566 6.201 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 12564594 KEEFLWONRKOIFS-HXUWFJFHSA-N 470.298 5.115 0 40 JKAB C[C@@H](c1nnc(S[C@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 12616725 JDIKHLORUBOURS-RDPSFJRHSA-N 493.652 5.409 0 40 JKAB CCOC(=O)Cc1csc(NC(=O)CSc2nc3ccccc3cc2CC2CCCC2)n1 12635301 AYWRGOXELJLNRD-UHFFFAOYSA-N 469.632 5.260 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)COc3ccccc3C(=O)Nc3ccccc3)cc2)cc1 12796671 BXMHKPPSDBLGMD-UHFFFAOYSA-N 452.510 6.057 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 12843094 VCRCOSGQLKYRJH-HNNXBMFYSA-N 465.541 5.610 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)c2ccccc2)sc2c1CC[C@@H](C)C2 12915043 KWQSNBCZXYZULC-KOSHJBKYSA-N 491.609 5.895 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)Nc1ccc(F)c(F)c1 13017529 JZIJOKQADQDUEY-SSZFMOIBSA-N 474.463 5.778 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1 13024969 ZAPWTIZVUHOSBG-HSZRJFAPSA-N 452.938 5.389 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc3ccccc23)cc1OC 13026330 RIBQXCBAERCKBH-MUUNZHRXSA-N 498.579 5.897 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](CC)c3nnnn3CCc3ccccc3)cc2c1 13063760 PQWPMNYTVWJBAI-MHZLTWQESA-N 484.648 5.216 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cc(Cl)ccc3-n3cncn3)c2n1 13109203 GMNNTVSPSYMIHV-UHFFFAOYSA-N 462.724 5.102 0 40 JKAB CN(Cc1cccs1)C(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O 13117903 PAIBXAMTHREZFF-UHFFFAOYSA-N 485.531 5.116 0 40 JKAB O=C(COC(=O)Cc1ccc(Br)cc1)Nc1ccccc1Sc1ccc(Cl)cc1 13141982 OMYMZHUYPTZVAL-UHFFFAOYSA-N 490.806 5.978 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13498865 FQMAEEXJQHMOFR-VWLOTQADSA-N 478.685 5.809 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4C(F)(F)F)n12)CCCC3 13499869 SVTHFSMCSDQGTR-UHFFFAOYSA-N 491.564 5.530 0 40 JKAB CCCCc1ccc(NC(=O)Cc2csc(SCC(=O)c3ccc4c(c3)OCO4)n2)cc1 13654686 NHCNQJQGCYAQBM-UHFFFAOYSA-N 468.600 5.371 0 40 JKAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N2CCC[C@@H](C)C2)cc1)S(=O)(=O)c1ccccc1 13674524 NXQXRCVIBNSASK-HXUWFJFHSA-N 497.060 5.916 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1C[C@@H]1CCCO1 13943860 YGRDVRLLCGGGEL-MRDQGFSESA-N 477.391 6.866 0 40 JKAB Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 13966129 FDZKJAQDAOXJAC-UHFFFAOYSA-N 482.971 5.914 0 40 JKAB COc1ccc([C@H]2CCCN2C(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccc(F)cc23)cc1OC 14199845 XAALMSULSTVDKZ-RUZDIDTESA-N 490.550 6.427 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc5ccccc5c4)ccc3Cl)oc2c1 14270594 RHDGGDVURWRURN-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB CCCCNc1nnc(SCc2csc(N(C(C)=O)c3cccc(C(F)(F)F)c3)n2)s1 14776298 FHATWSVNKZWWRR-UHFFFAOYSA-N 487.598 6.202 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](CC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(=O)O 15446381 CATGHIRNIHAKHV-DEOSSOPVSA-N 494.588 5.016 0 40 JKAB COc1ccc(OC)c(C(=O)c2oc3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3c2C)c1 15729534 KWZNLSRFZGIYDY-UHFFFAOYSA-N 475.497 5.259 0 40 JKAB biogenic CCCCc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2C2CCCCC2)cc1 15912195 DOYYGDLCNSXXGV-DQSJHHFOSA-N 461.631 6.628 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1cn(-c3ccccc3)nc1-c1ccccc1)CCC2 15979798 GDQVQMYKJGTKIM-UZYVYHOESA-N 457.533 6.663 0 40 JKAB Cc1cc(C)c(Nc2nnc(S[C@@H](C)C(=O)Nc3c(C)nn(C)c3C)s2)c(Cl)c1 16328559 SOCXTNHMRHIYIW-ZDUSSCGKSA-N 451.021 5.022 0 40 JKAB O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)c1sc2ccccc2c1Cl 16736594 MEYWSCJWZONDTG-UHFFFAOYSA-N 464.905 6.945 0 40 JKAB Cc1ccc(C(=O)Oc2ccc([C@H]3NC(=O)c4c(sc5c4CC[C@H](C(C)(C)C)C5)N3)cc2)cc1 17086028 MBRIZSNPOXITLT-CYFREDJKSA-N 474.626 6.281 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(CCC)C3 19940194 AEWPCXLFUZLSOD-UHFFFAOYSA-N 455.693 6.196 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(Cl)cc3)cc2)c1 20020258 GMBKBDKQBXTOHF-GOSISDBHSA-N 472.994 5.014 0 40 JKAB CCN1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2c(NC(=O)c3ccco3)sc(C)c2C)CC1 21554781 FTMDXDHNHQAYHV-JOCHJYFZSA-N 491.579 5.956 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1Cl 22275087 GIICLJMUNOEPCX-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 22429063 XLRDIIYEGZYQOY-QFIPXVFZSA-N 477.413 5.456 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3sc4nc(C(C)(C)C)nc(C)c4c3C)n2)o1 22508386 AOBFVAOUJPXRQH-UHFFFAOYSA-N 483.619 5.211 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1 22818641 PJFWFGJDYZYOGO-UHFFFAOYSA-N 498.414 6.143 0 40 JKAB CCOc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1 22854797 BLFXNPHGSHSASJ-QFIPXVFZSA-N 498.052 5.023 0 40 JKAB C[C@H]1CCCC[C@@H]1OC(=O)Nc1ccc(Cc2ccc(NC(=O)O[C@@H]3CCCC[C@@H]3C)cc2)cc1 25692588 PZGLNYOOHRUUDU-LKSLQULUSA-N 478.633 7.532 0 40 JKAB CCn1c(SCC(=O)c2cn(CC)c3ccccc23)nnc1[C@@H](C)Nc1ccccc1OC 26120920 NGYFGXJBHDEDQB-QGZVFWFLSA-N 463.607 5.429 0 40 JKAB COc1ccc(/C=C2/NC(=S)N(c3ccccc3C)C2=O)cc1COc1cccc2cccnc12 26770318 VJRVGZJWQDXASJ-CJLVFECKSA-N 481.577 5.393 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(N3c4ccc(C)cc4[C@@H]4CN(C)CC[C@@H]43)sc2Cl)cc1 26771016 ORCHBKUCQKIDSA-ICSRJNTNSA-N 474.051 5.186 0 40 JKAB COC(=O)Nc1s/c(=N\c2ccc(OC)cc2)n(-c2ccc(OC)cc2)c1-c1ccccc1 27061769 TWSXDZXSADFNQA-LCUIJRPUSA-N 461.543 5.634 0 40 JKAB Cc1ccc(SC(Sc2ccc(C)cc2)=C(NC(=O)c2ccc(C)cc2)C(=O)N(C)C)cc1 27562075 SXQTYLMYRWLYSX-UHFFFAOYSA-N 476.667 6.184 0 40 JKAB CCCOc1ccccc1C(=O)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 27664036 ZBMDFTITZNUENH-HXUWFJFHSA-N 488.005 5.218 0 40 JKAB Cc1ccc(CSc2ncc(Br)c(C(=O)Nc3cc(Cl)ccc3C)n2)cc1 27795451 WEALKZVOCJEMFC-UHFFFAOYSA-N 462.800 6.054 0 40 JKAB Cc1ccc(Cn2cc(Br)c(NC(=O)COc3ccc(Cl)cc3Cl)n2)cc1 27917075 CPWOXODZGOLWMZ-UHFFFAOYSA-N 469.166 5.327 0 40 JKAB Cc1cccc(Cn2cc(Br)c(NC(=O)Nc3ccccc3C(F)(F)F)n2)c1 27917467 DRXZWRKABPZDBA-UHFFFAOYSA-N 453.262 5.665 0 40 JKAB CC(C)(C)c1ccc(SCN(CSc2ccc(C(C)(C)C)cc2)Cc2ccccc2)cc1 31670215 JALAQSHHBKHUPY-UHFFFAOYSA-N 463.756 8.583 0 40 JKAB COc1ccc2[nH]cc([C@H](C(=O)O)N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c2c1 32071076 LTLIQOYEINBNDP-KAYWLYCHSA-N 490.003 5.363 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32559123 LEOJHMYQNOSRIJ-OAQYLSRUSA-N 494.592 5.036 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)s2)ns1)c1cc(=O)c2cc(Cl)ccc2o1 32593926 XPQANHOVODKJSM-UHFFFAOYSA-N 468.741 5.041 0 40 JKAB CCCOc1ccc(NC(=O)c2cnn(-c3ccc(Cl)nn3)c2C(F)(F)F)cc1OCCC 32936698 PWYUNGVFGGYPCB-UHFFFAOYSA-N 483.878 5.164 0 40 JKAB Cc1cccc(N(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc3ncccc3c2)c1 35291623 GQXCLXJKIGOJNT-HHHXNRCGSA-N 483.637 6.442 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 35494118 XFGCWXJSPYRAAG-GKPPMJPPSA-N 484.765 7.808 0 40 JKAB biogenic CCc1ccc(Cn2c(=O)c3sccc3n3c(SCc4ccc(F)cc4)nnc23)cc1 35529652 JIGKHOKCEGEIHW-UHFFFAOYSA-N 450.564 5.148 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccc(OC)cc3)=NC2=O)ccc1OCc1ccccc1Cl 35645683 BHHJKUASUHDWEX-BUVRLJJBSA-N 495.000 6.409 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 35851662 DXYSLCLFTXGKBW-UQWVPHONSA-N 485.005 5.359 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)/C=C\c2ccc3c(c2)OCO3)c(OC)c1 36637181 LXHFGJXLOUOLIL-WQLSENKSSA-N 486.480 5.083 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4)c4c(CC)cccc34)N(C)C2=S)cc1 39556333 KBXXYOQXWJNDQW-IMRQLAEWSA-N 495.648 6.255 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1 39757867 TVWMWLNFNOUTEY-FQEVSTJZSA-N 476.020 5.682 0 40 JKAB O=C(Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1Cl 39762850 MXCZZNIBHSLNHR-UHFFFAOYSA-N 453.285 5.548 0 40 JKAB Cc1ccc(C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@H]2c2ccc(Br)cc2)cc1 40485777 BWKJMMCNUSUTGB-QHCPKHFHSA-N 478.342 5.539 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1)Nc1ccc(Cl)cc1 44086103 CIQSYQSSAMEEDQ-UHFFFAOYSA-N 488.827 7.230 0 40 JKAB COc1ccc(CCC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccccc4C)c3)cc2)cc1 49422216 JWHPAPYQDCPWNE-UHFFFAOYSA-N 468.557 5.072 0 40 JKAB Nc1c(Br)cc2oc(Cc3ccc(Br)cc3)nc2c1Br 57326820 TZBLYAGRNVMMMJ-UHFFFAOYSA-N 460.951 5.288 0 40 JKAB O=C(O)c1ccccc1C(=O)Nc1ccc2nc(SCc3cc(Cl)ccc3Cl)sc2c1 59417544 MVKOJZZNEUVMMA-UHFFFAOYSA-N 489.405 6.846 0 40 JKAB Brc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(Br)cc2)cc1 59485201 JNPACBWXLVZZTF-UHFFFAOYSA-N 455.153 6.126 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 59503580 PWYWBMNGSOAEGS-KNWZFJHESA-N 477.560 5.411 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 59557283 IBFNPPNMSFQZAG-UHFFFAOYSA-N 464.009 5.702 0 40 JKAB Cc1ccc(-n2nc(-c3nc(-c4ccccc4Br)no3)c3ccccc3c2=O)cc1 64949634 MFGUDIUEZWGGBZ-UHFFFAOYSA-N 459.303 5.174 0 40 JKAB CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(C)C3)CC2)cc1 65739334 RALUUCLZSDKDJY-UHFFFAOYSA-N 467.053 6.303 0 40 JKAB in-vitro CCCCOc1ccc(-c2cc3c4nn(Cc5ccc(C(C)(C)C)cc5)c(=O)n4ccn3n2)cc1 67260504 IZHVKSZEGWJTMG-UHFFFAOYSA-N 469.589 5.335 0 40 JKAB Cc1cccc(NC(=O)Cn2c(=O)c3ccccc3n3c(=S)sc(-c4ccccc4)c23)c1 67334605 VGPZUFWIBDSMMD-UHFFFAOYSA-N 457.580 5.659 0 40 JKAB O=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)c1cc(Br)cc(C(F)(F)F)c1 98072710 CGDBRGMHXBOTPE-UHFFFAOYSA-N 482.627 5.941 0 40 JKAB CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccc(C)cc3)[C@@]1(C)Oc1c(Cl)cc(Cl)cc12 100029632 YVBDUGVAVLZOOR-FIKGOQFSSA-N 451.375 5.026 0 40 JKAB OCCCc1nc2n(n1)[C@H](c1ccc(Cl)cc1Cl)C=C(c1ccc(Br)cc1)N2 100869015 YPVDXHLKICGETM-SFHVURJKSA-N 480.193 5.328 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C=C(c1ccccc1)N2 100999506 WMZKKHDIIFIKPR-RJVUUZSNSA-N 471.923 5.779 0 40 JKAB CC1=C(CC(=O)NCCc2ccc(O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 101464895 AORQSQHWNJARJU-PTJPWHKJSA-N 475.585 5.345 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 101487128 XFGCWXJSPYRAAG-UHKPMEAISA-N 484.765 7.808 0 40 JKAB biogenic CC1(C)CC2=Nc3ccccc3N(C(=O)c3ccc(Cl)cc3)[C@@H](c3ccccn3)C2=C(O)C1 104107482 NXHUNAYAFOTHND-VWLOTQADSA-N 457.961 6.841 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 106724871 LDXIOVMLTIAROM-FAPYRAKZSA-N 476.392 5.872 0 40 JKAB C[C@H](NC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)[C@@H]1C[C@H]2CC[C@H]1C2 108914475 CFOGGFIMLSKXAB-IAGYGMIVSA-N 460.496 5.277 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](CC(C)C)c3ccccc3)ccc2Cl)c(C)c1 216298608 GDTIQZHTRZXPEB-XMMPIXPASA-N 485.049 6.275 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222712230 CBPKTZCBVRDNPY-MUUNZHRXSA-N 491.075 5.912 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222744551 YYNMBINLQSNGEP-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 223013097 CSUGENANITZGSR-GDLZYMKVSA-N 486.656 5.267 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1 223023796 YAPJWPKIHDTPIO-FOIQADDNSA-N 499.460 5.347 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 223315174 MZJRTBVGEHBKPJ-IBGZPJMESA-N 479.448 5.794 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1 223404086 RSVSEAWNXPOTEO-SVEHJYQDSA-N 486.656 5.545 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223737652 QTAHRRKZKJJVBD-VXKWHMMOSA-N 490.412 5.574 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223756979 XGCIUWOKAABCFY-KAYWLYCHSA-N 468.626 5.734 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223976450 CFEJYBPNJNHHSP-CQSZACIVSA-N 485.814 5.805 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 224050029 QLOMFSJWNKKLQV-UHFFFAOYSA-N 470.978 5.733 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 224272668 JYOQRLRQVOISQI-HHHXNRCGSA-N 493.047 5.665 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 224343459 HRGPJYYIGFBTMT-RPBOFIJWSA-N 492.570 6.631 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 224347112 WEYRWHMXALQIAV-LJQANCHMSA-N 485.455 6.269 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224458085 WJTBGJKIZJFJDX-SANMLTNESA-N 460.593 5.231 0 40 JKAB O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(CSc2ccc(Cl)cc2)cc1 224706435 GJINHBAQVOOZIL-UHFFFAOYSA-N 467.034 5.395 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccccc2Br)S(C)(=O)=O)cc1 224729133 GYEMKCPHVXPSPX-GOSISDBHSA-N 495.483 5.362 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)c(OC)c1 224799716 SHFRFZNNWIKBRL-FTJBHMTQSA-N 486.597 5.075 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224932572 VPOMICPYHXTAOH-IBGZPJMESA-N 489.081 5.448 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 225170377 QSLYCBHFCVGRNZ-SFHVURJKSA-N 460.590 5.064 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 225307167 FCBWWQBPPNXZEI-AREMUKBSSA-N 493.047 5.584 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 225351018 QSULLRWQLJOKOH-IAGOWNOFSA-N 481.033 5.053 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NCC(C)C 225711446 CZDHTLRQUVNZLL-IBGZPJMESA-N 491.495 5.180 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 225740030 ZRKUIEFBUZBVHL-NDEPHWFRSA-N 472.629 5.258 0 40 JKAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)N1CCC(Cc2ccccc2)CC1 225832629 PCJGGYBYVIVFHX-UHFFFAOYSA-N 451.570 5.818 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(Cl)cc(N2CCCCCC2)n1 225997181 WHROUXRYPSGBFG-UHFFFAOYSA-N 494.492 5.199 0 40 JKAB CC(C)(C)[C@@H]1CCC(=O)[C@@H]([C@]2(O)C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)C1 226760723 NSAUTIOVCUZSEU-DZQNVJDRSA-N 460.401 5.759 0 40 JKAB COc1ccc(C(=O)n2c(N)c(C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc32)cc1OC 226819892 JEAXEVMPNXVZBV-UHFFFAOYSA-N 463.921 5.143 0 40 JKAB O=C1CS[C@@H](c2cccc(OCc3ccc(Br)cc3)c2)N1c1ccc(Cl)cc1 408553772 BQFUNDLCZJTJNH-QFIPXVFZSA-N 474.807 6.460 0 40 JKAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 408585564 ZTIMYWPIWCQRTA-UHFFFAOYSA-N 499.032 5.077 0 40 JKAB COc1cc(C(=O)Nc2ccc(Oc3ccccc3C)cc2)cc(I)c1OC 408622480 QPSQUANNTNKJMI-UHFFFAOYSA-N 489.309 5.661 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)ccc1OCc1cccc(C(=O)O)c1 408633814 MBTBVBRUPWLWGV-XKZIYDEJSA-N 477.494 5.331 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)O[C@@H](C)C(=O)c4ccccc4)CC3=O)cc2)cc1C 408637947 OFIOGRCNWMCLGH-RBBKRZOGSA-N 457.526 5.263 0 40 JKAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4cc(C)ccc4C(C)C)cc3)CC2=O)cc1 408641491 LXPXBMNRRKZLEQ-OAQYLSRUSA-N 472.585 6.301 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)cc1Cl 408645981 SUQUVQSONVUZDB-MRXNPFEDSA-N 499.792 6.195 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(NC(=O)c5ccccc5)cc4)cc3)C(=O)[C@@H]2C1 408688081 WALGDPWJOBASCY-LOSJGSFVSA-N 479.536 5.037 0 40 JKAB COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 408702977 LIGZEHHYFUARTL-UHFFFAOYSA-N 488.993 5.256 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3Cl)cc2-c2cccc3ccccc23)cc1 408725013 NOQYRQLEPRPAKD-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB Cc1ccc(C)c(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@@H](c4ccccc4)[C@@H]3C2=O)c1 408732461 RTRMZGAVHFGPRX-SCXJKOOSSA-N 499.566 5.978 0 40 JKAB OCCN(C(=S)Oc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccccc1 408735850 XIYMJLFEVHCKNO-UHFFFAOYSA-N 477.589 6.126 0 40 JKAB CC(C)(C)CC(C)(C)NC(=S)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 408735905 YDLCITKHFUONME-UHFFFAOYSA-N 468.670 7.465 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408907744 QMRVWMKFYYGPCC-AWNIVKPZSA-N 464.440 5.297 0 40 JKAB CN(C)c1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 408960875 PCYDCSVPPAKCHZ-STZFKDTASA-N 482.403 5.542 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1 408979266 LWXZYTGFODYEKD-UHFFFAOYSA-N 458.637 7.204 0 40 JKAB Cc1cccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc(Br)c4)cc3)C(=O)O2)c1 408987947 PWOCWEIORKRGNA-BKUYFWCQSA-N 462.299 5.321 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\S(=O)(=O)c3ccc(Cl)cc3)n2C)cc1 409193524 FHUZSBFEMQIPMG-BZZOAKBMSA-N 455.004 5.672 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(C)c1 409194019 MKVVYGLZTRDHEO-OEAKJJBVSA-N 465.958 6.477 0 40 JKAB O=C1S/C(=C/c2cc(Br)c(Br)o2)C(=O)N1c1cccc(Cl)c1 409200520 HVSUAYPWFHQSIF-IZZDOVSWSA-N 463.534 5.699 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)C1=O 409211131 KXSRZCSLIQFESL-NGZBARDMSA-N 489.977 5.306 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C1=O)c1ccccc1 409223749 HDLICURAVXCVKW-YDZHTSKRSA-N 498.387 6.492 0 40 JKAB Cc1cc(C)c(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c(C)c1 409233828 HWYKWESCOXUGRQ-NRFANRHFSA-N 450.604 5.223 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 409267052 RVPNFZMGFJZUNT-UHFFFAOYSA-N 462.921 5.106 0 40 JKAB O=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Br)cc2)nc1COc1ccc(Cl)cc1 585265274 FCEJGVIWLFJFFP-HXUWFJFHSA-N 488.769 5.511 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCCn4ccnc4C)cc3)C2)c1 585272123 FTZPSLVCTWUCJL-HHHXNRCGSA-N 484.040 5.028 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)sc2c1 606422445 JXMNJIKTSIXGMK-UHFFFAOYSA-N 457.986 6.646 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccc(Cl)cc2)cc1OC 645832 IRQXPOVVHIHOFA-UHFFFAOYSA-N 492.959 5.766 0 40 JKAB biogenic Cc1ccc(NC(=O)[C@H](C)Sc2nnc(CNc3cccc(C)c3)n2-c2ccccc2)cc1 648304 HLADGUUSNXUZNX-FQEVSTJZSA-N 457.603 5.616 0 40 JKAB C[C@@]12C(=O)N(c3ccc(I)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 828211 QXMXSSPFTXPTFC-SGDKSWKTSA-N 491.328 5.078 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 868919 MUJPMGOJYGBWHF-UHFFFAOYSA-N 480.439 5.506 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2-c2ccccc2)cc1 877714 UAMLZPLHOZRHGB-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3)nnc2-c2ccccc2OC)cc1 882798 KGGHSILNBGUJEN-QGZVFWFLSA-N 460.559 5.071 0 40 JKAB in-vitro COc1cc2cc(CN(C(=S)N[C@H](C)c3ccccc3)C3CCCCC3)c(=O)[nH]c2cc1OC 895381 WDUFZYRWCJZELZ-GOSISDBHSA-N 479.646 5.316 0 40 JKAB Cc1ccc(-c2cc3ncc(S(=O)(=O)c4ccccc4)c(-c4ccc(Cl)cc4)n3n2)cc1 988002 ASHPYYMPCSXDHM-UHFFFAOYSA-N 459.958 5.858 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 1336160 HQEMIMNRFGFTLY-RUZDIDTESA-N 482.049 5.558 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(OC(F)F)cc2)N2CCN(C)CC2)c1C 1448844 UQVCOIANJQIJQW-NRFANRHFSA-N 475.561 5.148 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccccc2)c(S(=O)(=O)c2ccccc2)c1)c1ccccc1 1651940 ZURXIRWVYLVZGV-UHFFFAOYSA-N 456.523 5.024 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc(Cl)c4)c3)nc2c1 1846470 DBLIFUVKEUTEOP-CQSZACIVSA-N 498.435 7.442 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(C(C)C)cc4)c3)nc2c1 1857867 RVYXMDRHJZKMRJ-GOSISDBHSA-N 477.004 7.803 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(Br)cc4)c3)nc2c1 1858220 VKJGBCQSHDDRFH-AWEZNQCLSA-N 483.793 7.677 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1 2074022 IMENZNMYYPHOSM-UHFFFAOYSA-N 496.057 6.019 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3sc4c(c3c2=O)CCCC4)cc1 2074023 IUPDKUMFOKNMEK-UHFFFAOYSA-N 489.666 5.982 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2078709 BXHYXULPBYPVQY-UHFFFAOYSA-N 460.327 6.012 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)sc2c1CC[C@@H](C)C2 2086141 GOEGJGSZWZBNES-LLVKDONJSA-N 493.412 6.572 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4oc5ccccc5c4C)cc3n2)cc1 2139049 FZNDUVFPGKXSHN-UHFFFAOYSA-N 483.597 5.945 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccc(C(C)C)cc2)cc1 2209382 YQTVJGYMRLYDGK-UHFFFAOYSA-N 470.613 6.835 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 2211681 QHTLEEMQLOJYSR-HNNXBMFYSA-N 477.611 5.973 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Cl)cc1)N(c1nnc(CC(C)C)s1)C3=O 2235291 UNAMGLKUJQUPEX-NRFANRHFSA-N 479.989 5.863 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1c1nc2ccc(F)cc2s1 2353001 LOOXRJUIEURTSF-FQEVSTJZSA-N 462.889 5.945 0 40 JKAB O=C(C[C@@H](O[C@@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccc(Cl)s1 2361711 OWORDCYKTSWVMB-HTRCEHHLSA-N 455.401 5.418 0 40 JKAB CC(C)CO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1 2403470 MDQWZOGBIBFWTL-OOWIMERYSA-N 456.954 6.793 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)c(Cl)c3)nnc2-c2ccccn2)cc1 2440134 CZYPGXZLUOOARC-UHFFFAOYSA-N 455.370 5.920 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2-c2ccc(Cl)cc2)cc1 2443494 DVUGKHIOFNWEAB-UHFFFAOYSA-N 478.021 5.693 0 40 JKAB CCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)cc1 2578222 HQJSNNDZLPATPS-UHFFFAOYSA-N 488.381 6.575 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1)N1CCc2ccccc21 2618699 XVPPSEANKQVRGH-UHFFFAOYSA-N 481.503 5.030 0 40 JKAB C[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1Cc1ccccc1)N(C)C 2651633 ZWCYBRIRNSSZGE-CQSZACIVSA-N 497.974 5.352 0 40 JKAB COc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3cccc(Cl)c3)c1C2 2693912 PBEVYYARTBFOEM-UHFFFAOYSA-N 489.984 6.233 0 40 JKAB O=C(NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12)c1ccncc1 2721218 KJYNGTSIMKUGMT-UHFFFAOYSA-N 452.377 5.515 0 40 JKAB Cc1ccc(C)c(Cn2nc(-c3ccc(Cl)c(Cl)c3)c(C)c2-c2ccc(Cl)c(Cl)c2)c1 2733511 JGGWRCICCRETPE-UHFFFAOYSA-N 490.261 8.804 0 40 JKAB CCOc1ccc(-c2c(C)sc(NC(=O)c3c(OC)cccc3OC)c2C(=O)OC)cc1 2888733 SXHAMOBFZARTQT-UHFFFAOYSA-N 455.532 5.178 0 40 JKAB Cc1cccc(Cn2c(C)nc3c(NS(=O)(=O)c4ccc(Cl)cc4)c(C)c(C)cc32)c1 3133391 BHDZOHCXLRUXOE-UHFFFAOYSA-N 453.995 5.772 0 40 JKAB O=C(Oc1ccc(Br)cc1[C@@H]1NC(=O)c2c(sc3c2CCCC3)N1)c1ccccc1 3139180 WOALPSCDTAAAHW-HXUWFJFHSA-N 483.387 5.463 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4c[nH]c5ccccc45)o3)ccc21 3231367 BGTZESLXVHCIOK-UHFFFAOYSA-N 467.554 6.077 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)cc1 3275059 CQTMOSKNAITFNM-UHFFFAOYSA-N 499.478 6.506 0 40 JKAB C[C@H](OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(=O)N1CCCc2ccccc21 3279344 XPXLAYWHWUKYDS-SFHVURJKSA-N 457.555 5.126 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 3298142 NUQWIISZAZANAU-UHFFFAOYSA-N 452.919 5.421 0 40 JKAB COc1ccc(N(CCC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)c(C)c2)cc1 3329786 XIZIDMIHTHOJQQ-UHFFFAOYSA-N 466.603 5.153 0 40 JKAB COc1ccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1 3645244 LJWOVRMSFDAHKN-UHFFFAOYSA-N 477.464 5.021 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)Cc2nonc2C(C)(C)[C@@H]1CC3 5004492 QZPOCNRXNVNMQU-VTJKLPHDSA-N 452.727 8.295 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3cc(Cl)ccc3C)c2c1 6844221 DCPOECWSIJFENA-UHFFFAOYSA-N 465.981 6.691 0 40 JKAB CCCn1c(SCc2csc(N(C(C)=O)c3ccccc3OC)n2)nc2cc(Cl)ccc21 8719872 DHSGTRDOYUWVIR-UHFFFAOYSA-N 487.050 6.542 0 40 JKAB CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 8739041 DWNFCIDHHPYRCC-UKILVPOCSA-N 453.369 6.943 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2OC32CCN(Cc3ccccc3)CC2)c(OC)c1 8770409 LPPUYAXUKHLNLM-SANMLTNESA-N 499.611 5.248 0 40 JKAB Cc1ccc(OCc2c(C(=O)Nc3ncc(Cc4ccccc4F)s3)oc3ccccc23)cc1 8818915 CASSBTBFSBWLTQ-UHFFFAOYSA-N 472.541 6.759 0 40 JKAB COc1cc(C(=O)N[C@H](C)c2nc3ccccc3n2Cc2c(F)cccc2Cl)cc(OC)c1OC 8828231 CHXRHOOLAYWRRW-OAHLLOKOSA-N 497.954 5.394 0 40 JKAB O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2ccc(Br)cc2)o1 8831958 XABIHWNDHCGCEV-UHFFFAOYSA-N 473.326 6.447 0 40 JKAB CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c(C)c1 8835523 YWVRBHCOXLHHIT-UHFFFAOYSA-N 476.429 6.535 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OCC 8869468 YRSWKHFTBFXPMS-RUZDIDTESA-N 473.525 5.627 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)c1 8899900 RSTYMARLZKSMCK-UHFFFAOYSA-N 487.353 7.386 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc(-c2ccccc2)cc1 8922544 MDHJEYGJZVLHRU-GDLZYMKVSA-N 467.952 6.014 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1cccc2ccccc12 8922984 SHYQAXZVPDZRDZ-MHZLTWQESA-N 476.359 6.154 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccc2c(c1)CCCC2 8923558 AYOGBIYOQSPWRT-MHZLTWQESA-N 480.391 5.880 0 40 JKAB CC(C)Cn1c(S[C@@H](C)c2nnc(-c3ccccc3)o2)nnc1-c1ccc(Cl)cc1Cl 8935981 BACHWXKJOBYHDI-AWEZNQCLSA-N 474.417 6.811 0 40 JKAB CCc1ccc(CSc2nc(-c3ccc(F)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116473 VNULFHPOWAPGJS-UHFFFAOYSA-N 473.573 6.030 0 40 JKAB Cc1ccccc1CSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCCC1)Cc1ccccc1-2 9136449 SXIMLJLXSLHRJA-UHFFFAOYSA-N 482.649 6.910 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)Cc3cccc4ccccc34)o2)cc(OCC)c1OCC 9274838 IAEGVVBYGJZZMW-UHFFFAOYSA-N 461.518 5.267 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1 9295306 VPXUOWNWAQCUDA-RPWUZVMVSA-N 489.576 5.011 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3)sc2c1 9426129 CRKSCRYQNAGUPW-IZZDOVSWSA-N 498.460 7.105 0 40 JKAB Cc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccccc2Br)c1 9458403 TZKDJUAJORWSSA-UHFFFAOYSA-N 461.359 5.754 0 40 JKAB CCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1cc(OC)ccc1OC 9464039 PIJMHVMWQRDCQS-OOOSNSGVSA-N 468.534 5.911 0 40 JKAB COc1ccc(NC(=O)c2ccc(CSc3nnc(C4CC4)n3-c3ccccc3)cc2)cc1 9468909 SRDKUXHJXVAZFE-UHFFFAOYSA-N 456.571 5.698 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)cc1 9507863 GXKGHPPTWGUSLK-UHFFFAOYSA-N 462.550 5.262 0 40 JKAB CCn1c(S[C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)nnc1-c1ccccc1OC 9508999 KKIUTFBHIYETOP-UONOGXRCSA-N 481.647 5.250 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2Cl)c1 9579595 MCIMRGXBNOBUNV-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1ccc(C(C)C)cc1C(=O)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 9594459 QIIXEMUMUXUKIC-HHHXNRCGSA-N 492.413 5.888 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(OCc3ccccc3C)cc2)n2ncnc2N1 9908197 DJSBYRUZUJKZNC-MHZLTWQESA-N 479.584 5.710 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3nc(-c4ccccc4)ccc3c2N)sc2c1CCCC2 9970836 NBVZLWOFGKTTER-UHFFFAOYSA-N 477.611 5.915 0 40 JKAB CCOc1ccccc1-c1nc(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)cs1 10080551 PZAUFWWYVWBNNZ-QHCPKHFHSA-N 452.576 5.858 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 10335224 PIVWLVXSGQYLRT-UHFFFAOYSA-N 489.062 5.137 0 40 JKAB Cc1cc(N2C(=O)c3oc4c(Cl)cc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)no1 11614353 OHINJRMTJOPLAQ-HXUWFJFHSA-N 469.324 6.269 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2OC)cc1 12479450 PQPVIQSTPIHMTC-AREMUKBSSA-N 476.573 5.524 0 40 JKAB COc1cc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(F)cc32)ccc1OCc1ccccc1 12497637 UYBVEMMJZVTTSL-UHFFFAOYSA-N 469.491 5.986 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)Nc3nc4ccccc4s3)cc12 12566704 AZSIZXLBIKTOLY-UHFFFAOYSA-N 458.490 6.276 0 40 JKAB O=C1N[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccccc1Cl 12579437 RSZMCSJWWLZJRP-VYGFSGDLSA-N 459.958 5.399 0 40 JKAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 12583115 KRAHHBTVUNRYGG-UHFFFAOYSA-N 473.413 5.362 0 40 JKAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 12694865 UERLVDWDJWDEIW-RUZDIDTESA-N 499.489 5.053 0 40 JKAB O=C([C@@H]1CCCC[C@H]1c1nc2ccccc2s1)N1CCN(Cc2csc(-c3ccco3)n2)CC1 12801655 HSXGEDZGQDMSSB-WOJBJXKFSA-N 492.670 5.631 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(Cl)c2Cl)cc(-c2nc3ccccc3s2)c1O 12843214 HNNILJSDRDZBHR-UHFFFAOYSA-N 488.421 6.411 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 12866584 KRCIQKJLGDMMCC-HNNXBMFYSA-N 469.563 5.069 0 40 JKAB CCCCCCOc1ccc(-c2nnc(-c3cc(OC)c(OC)cc3NC(=O)[C@@H]3C[C@@H]3C)o2)cc1 12870081 UMMAEDSXGUTUBC-FXAWDEMLSA-N 479.577 5.974 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCc1ncc(-c2ccccc2Cl)o1 12894469 NWDYRYLZDFFRJQ-UHFFFAOYSA-N 466.752 5.332 0 40 JKAB Cc1sc2nc(S[C@H](C)C(=O)NC3CCCCCC3)[nH]c(=O)c2c1-c1ccc(F)cc1 13013072 AFPDYBJCMXVPAM-CQSZACIVSA-N 459.612 5.419 0 40 JKAB COc1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2NC2CCCCC2)cc(OC)c1OC 13039219 VOXWZZKMKBDXCI-FMIVXFBMSA-N 478.511 6.128 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](CC)c3nnnn3Cc3ccc(F)cc3)cc2c1 13063739 CVYLMXQLSJXPDC-AREMUKBSSA-N 488.611 5.160 0 40 JKAB Fc1ccc(-c2nn(CN3CCC[C@H]3c3nc4ccccc4s3)c(=S)n2-c2ccccc2)cc1 13070334 BKKOLORVWFLYRL-QFIPXVFZSA-N 487.629 6.614 0 40 JKAB COCCCn1c(-c2ccc(Cl)cc2)nn(CN(C)Cc2ccc(Cl)cc2)c1=S 13072894 VLMZBMOJLVLEFK-UHFFFAOYSA-N 451.423 5.514 0 40 JKAB O=C(Oc1ccc(Cl)c2ccccc12)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 13098265 AZTDMCDMZKVOTC-UHFFFAOYSA-N 498.815 5.806 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1ccccc1-c1ccccc1 13114634 AYLGCFPYEAYHLP-HNNXBMFYSA-N 479.403 6.021 0 40 JKAB CC(=O)c1ccc(N(CC(=O)Nc2ccc(F)cc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 13129153 CBWROGJHKHLGCH-UHFFFAOYSA-N 495.359 5.169 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 13129784 BYYPIPNLPZYGNM-UHFFFAOYSA-N 461.605 6.071 0 40 JKAB COc1ccc2c(CC(=O)O[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)coc2c1 13145360 POILGARSAQQVIZ-LLVKDONJSA-N 455.816 5.227 0 40 JKAB O=C(NC1CCCCC1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 13301808 IICHWYMQFMUNLQ-BAJYBRIYSA-N 482.455 7.632 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 13500349 ICZIQBLEBMYMPY-AREMUKBSSA-N 488.611 5.477 0 40 JKAB Cc1ccccc1CCN(Cc1cc2cccc(C)c2[nH]c1=O)[C@H](c1nnnn1C1CCCC1)C(C)C 13500519 AOZZECPTOAKFDB-NDEPHWFRSA-N 498.675 5.689 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1 13628835 WEDPNCRCHBHJCO-UHFFFAOYSA-N 475.614 5.762 0 40 JKAB CC[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714668 VOBUUAVJZLLKQC-MRXNPFEDSA-N 469.312 5.196 0 40 JKAB CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccc(Cl)c2)N2NC=NC2=N3)cc1 13811167 RFQWMOLZZXBTES-ZEQRLZLVSA-N 458.974 5.866 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@H](C)Oc1ccccc1 13849884 TXZDTIXOVKSCAL-INIZCTEOSA-N 465.604 5.292 0 40 JKAB COc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 13960622 KXOUGJQMHQYRHZ-UHFFFAOYSA-N 496.966 6.401 0 40 JKAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)NC[C@H](c1cccs1)N1CCOCC1 14168097 IXOKCLSYSDSGQH-XMMPIXPASA-N 477.605 5.158 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c(F)c1F 14272611 ZFGZKWRMHQIMRU-UHFFFAOYSA-N 450.775 5.966 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)CCC(=O)c2ccccc2)c1 14404999 YPTKBTVQRDUGDJ-UHFFFAOYSA-N 466.541 5.343 0 40 JKAB CC1(C)C[C@](C)(c2ccccc2)c2cccc3c2N1C(=O)[C@@]31SCC(=O)N1c1ccccc1 14671862 ZTGXDGPTYCSGSZ-IZLXSDGUSA-N 454.595 5.454 0 40 JKAB O=C(Nc1ccccc1NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1ccc(-c2ccc(F)cc2)o1 15022498 UTURNBLZJMLEPF-UHFFFAOYSA-N 484.458 6.989 0 40 JKAB CC(C)n1nccc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 15217869 NPYFHHZYDYWVGK-OUKQBFOZSA-N 495.539 5.258 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)N[C@H](c1ccccc1)c1nnc(-c2ccc(Cl)cc2)o1 15778769 WGYVVJSSBHWONN-OAQYLSRUSA-N 462.893 5.072 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2OCc2ccccc2Cl)N1c1cccc(C)c1 16349527 JXBLMJCWKXQDBF-PMERELPUSA-N 496.010 7.155 0 40 JKAB CCOc1cc(CNCc2cccs2)cc(Br)c1OCc1ccccc1Cl 16688679 PVRZSTLHNOEPSK-UHFFFAOYSA-N 466.828 6.432 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Oc3ccccc3)c2)N1CCc1ccccc1 16749731 IAPWAHOCTGKLPM-NDEPHWFRSA-N 473.528 6.373 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl 16789511 CWWKYGCHSZOWPU-UHFFFAOYSA-N 490.803 6.020 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)n1C 17708968 PDHJHCNVGFJHTG-NRFANRHFSA-N 488.638 5.463 0 40 JKAB O=C(O)c1ccccc1/C=N/c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 19855670 BXJZJUJCJUJBKE-TURZUDJPSA-N 470.550 5.531 0 40 JKAB Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)Cc3cccs3)c(=O)[nH]c2c1 19973035 IZEMWYLGHPJQBS-HSZRJFAPSA-N 488.617 5.024 0 40 JKAB Cc1cccnc1N1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(OCCC(C)C)c1 20059536 AMPTVPKXPBMSAO-DEOSSOPVSA-N 454.526 5.671 0 40 JKAB C[C@@H]1[C@@H](NC(=O)C2CCCCC2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3ccccc3)[C@H](O)[C@@H]12 20466513 RTXAFYVWLFPEQA-VWOBZOPYSA-N 482.709 5.170 0 40 JKAB biogenic,in-vitro COc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 22509784 ZRAISVMASIUWEG-MRXNPFEDSA-N 493.412 5.075 0 40 JKAB Cc1nn(C)c(C)c1Cc1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1 22571723 OQTBGTLKSNHTAB-UHFFFAOYSA-N 463.006 5.561 0 40 JKAB Cc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1Cl 22739947 YPKUUARCGJMGAD-UHFFFAOYSA-N 482.625 8.782 0 40 JKAB CC(C)(C)c1ccc(OCc2ccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)cc2)cc1 23242809 YJWCSSJDRVZDFY-RUZDIDTESA-N 478.658 5.428 0 40 JKAB c1ccc(Cn2c(SCc3nnc(-c4cc5c(s4)CCCC5)o3)nnc2-c2ccco2)cc1 23989481 GUNCNQJYAIZGPD-UHFFFAOYSA-N 475.599 5.869 0 40 JKAB O=C(NC[C@H]1CCCO1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 27017461 IPHIHWUIVUUFCC-MQHZAWOVSA-N 476.960 5.198 0 40 JKAB O=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1ccc(Cl)cc1)c1cccc(Cl)c1 27915215 JPORPLHSPNGXOG-UHFFFAOYSA-N 450.343 5.160 0 40 JKAB O=C(Nc1ccc(Br)cn1)c1ccc(COc2ccccc2Br)o1 27970965 JFWARSGRLZRPFA-UHFFFAOYSA-N 452.102 5.031 0 40 JKAB O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(-c2ccc(Cl)cc2)o1 32127563 QDZSMHQESWYBEL-UHFFFAOYSA-N 482.801 6.643 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)C[C@@H]1c1ccccc1Cl 32815391 GJNOVTMALUVQPY-XMMPIXPASA-N 455.945 5.855 0 40 JKAB COc1ccc(CN(Cc2nnc(-c3ccccc3Br)o2)[C@H](C)Cc2cccs2)cc1 32836180 SRXMKAKKYPAOAJ-QGZVFWFLSA-N 498.446 6.203 0 40 JKAB Cc1nc(-c2cc(C)n(CC(=O)Nc3nc(C)c(-c4nccn4C(F)F)s3)c2C)cs1 32902948 GEWKEWZOSKZWDC-UHFFFAOYSA-N 462.551 5.199 0 40 JKAB Cc1ccc2nc(COc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)cc(=O)n2c1 33068189 AIYCQXAWWDUWTR-UHFFFAOYSA-N 452.873 5.018 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)n2-c2ccc(Cl)cc2)c1 36266925 VUTDNRWHMUDTCZ-SPEDKVCISA-N 469.054 5.929 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c2ccccc2)cc1 44900800 PSESIQPFQGUCGY-SANMLTNESA-N 491.012 5.969 0 40 JKAB COc1ccccc1-c1cc2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nccn2n1 46005351 SNSCCFUKQFBCPF-UHFFFAOYSA-N 458.465 5.155 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 57487818 NFFNMKXFIMHGIX-UHFFFAOYSA-N 470.019 5.702 0 40 JKAB c1ccc(-c2cc(-c3c(N4CCCC4)nc4ccccc4c3-c3ccccc3)nc3ccccc23)cc1 62613718 KZWKTBOWZVPMKM-UHFFFAOYSA-N 477.611 8.384 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5ccc(F)cc5Cl)n4ccn3n2)cc1 67260708 STRZQTYJXJEMFL-UHFFFAOYSA-N 481.984 6.308 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)C(=O)O 72320126 IAWGZKRQDHPFCZ-HVHSMPBYSA-N 498.748 7.804 0 40 JKAB biogenic,in-vitro CC(C)C[C@H](NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1nc2ccccc2[nH]1 89821030 KSHAXHMTHWVVTN-HKUYNNGSSA-N 476.524 5.288 0 40 JKAB O=C(OCc1ccc(Cl)cc1)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)c(Cl)c1)CC2 96398717 KHGWDXJQXFPLBE-AQTBWJFISA-N 494.805 8.039 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 100184115 MJRCEDLKCFAVGE-CDORBJOZSA-N 475.544 5.287 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc1C 100405248 TVXYCWIUAPMZBM-DEQYAXRXSA-N 473.998 5.255 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)NCCCCCCNC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)C1 101004338 KMQNPZJCLSVXMN-OPQYHKBDSA-N 474.734 5.767 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)C=C(c2ccccc2)N3)cc1 101017666 HSQOUQCFHLDRPX-QFIPXVFZSA-N 477.977 5.097 0 40 JKAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 101066908 JZQHUOCERVLIIQ-BDTNDASRSA-N 453.325 5.353 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)C2=O)c(C)c1 102248532 APWODHLWWYATEX-OAQYLSRUSA-N 481.474 5.319 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(Br)c2)C(=O)N1c1ccc(Cl)cc1 102717966 GOKQVEOIHKKPNE-PCCBWWKXSA-N 483.749 5.154 0 40 JKAB COc1cc2c(cc1NC(=O)CC13C[C@H]4C[C@H](C1)CC(c1c(C)noc1C)(C4)C3)oc1ccccc12 102831681 GYRGLVOPGQYTEM-NBFDFVALSA-N 484.596 7.066 0 40 JKAB CCOC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2)cc1 103591704 JJVXTNLAKYSHRK-RUZDIDTESA-N 451.522 5.972 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC 107997875 FZRJFYMIVYNQFX-UHFFFAOYSA-N 480.129 5.648 0 40 JKAB CC(=O)[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)CC12OCCO2 118939962 CSGPPACKYFYUOT-WVQRMPGASA-N 472.754 7.666 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(Cl)c1 222641858 HQXSEHUREAEYRK-QHCPKHFHSA-N 499.836 5.031 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)cc1 223221077 SKSWRFOVHKEKQO-GOTSBHOMSA-N 452.649 5.058 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1C(C)C 223313170 OCHMBMKMVWFJPX-HXUWFJFHSA-N 480.630 5.727 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 223408352 DYLXCIQAKOZNSV-LJQANCHMSA-N 479.448 5.794 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 223427008 BSCFCMKOWYKDDK-YWEHKCAJSA-N 456.630 5.401 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)c1 223478106 XCRKGBCCFPXCLD-PKTZIBPZSA-N 490.972 5.261 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 223774603 CTSOBQKXTPMHPW-BJKOFHAPSA-N 494.041 6.665 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 223910085 LDGYAJVHIHPHMU-JWQCQUIFSA-N 472.639 6.069 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1C1CCCC1 224010186 DTADCOVOLXNRTR-RPBOFIJWSA-N 460.603 5.521 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 224045639 GMRUARDTSSBYDZ-LJQANCHMSA-N 487.021 5.038 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 224183881 BEVRZHFNJIXNSE-VWLOTQADSA-N 471.041 5.674 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 224189869 YXUCTHILAQQQKO-XMMPIXPASA-N 456.627 5.234 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1C 224279840 NLBGJDQZPQISQN-JWQCQUIFSA-N 457.624 6.620 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 224284568 YDUWEOMDMNOWOH-DEOSSOPVSA-N 473.082 5.748 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 224488482 NUZIDIJKTLDVIN-JOCHJYFZSA-N 481.395 5.378 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1COc1ccccc1C(C)(C)C 224511388 HWCHNSIKOMLTRI-UHFFFAOYSA-N 471.519 7.233 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(OC)c2)o1 224553323 XUUSGQRJHSPAIT-LOSJGSFVSA-N 485.565 5.314 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Cl)s2)N1c1ccc(Oc2ccccc2)cc1 224625720 DWIVLVVSSNOILW-XZOQPEGZSA-N 464.015 6.766 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cc(C)c(Cl)c(C)c1)[C@H](C)C(=O)NC1CCCCC1 224696230 AUCXVKZZAPJJBN-OAQYLSRUSA-N 471.041 5.510 0 40 JKAB CCOc1ccc(C(=O)Nc2c(C)cccc2C)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224822094 XRBYGUJDRVGNED-UHFFFAOYSA-N 466.603 5.084 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224842129 GEMMVCMJPQEYDC-MUUNZHRXSA-N 472.604 5.376 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C(C)C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224845465 SRAUKGGXSWYFMH-NDEPHWFRSA-N 486.656 5.662 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)ccc1F 224906142 AHXVNEOYQHKHKY-IZZNHLLZSA-N 471.605 5.563 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 225100731 BRPUKFAFYPJYHW-AREMUKBSSA-N 482.690 5.493 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225121183 YBSBNRNBMVRTNA-LJAQVGFWSA-N 484.640 5.245 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 225189916 QDSQMVPWUFCPSV-XMMPIXPASA-N 491.072 5.969 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N1CCS/C1=C/c1csc(Nc2ccc(F)cc2)n1 225253317 FDKZYIPMAKNRSZ-VCHYOVAHSA-N 466.390 6.520 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 225299990 NSTIZTCDRIDAGF-LJQANCHMSA-N 471.812 5.359 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c(C)c1 225312357 AIUKOUUXPRUZCZ-UHFFFAOYSA-N 450.604 5.447 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 225324105 WTDGHSXDRXICHZ-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 225349976 YAYSGIGFCZRHEA-LJAQVGFWSA-N 486.656 6.037 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1 225596426 MOQJKKBIVKRWEJ-XMMPIXPASA-N 467.034 5.127 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225667072 AWUKPKXTNWLYII-VFNWGFHPSA-N 453.385 5.397 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1 225751024 OFMUYMSBDBOSHK-PXDATVDWSA-N 470.679 5.267 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)NC4CCCCC4)cc3)c2)cs1 226052242 IBDHJBMNKQQJFX-UHFFFAOYSA-N 483.659 5.301 0 40 JKAB O=C(c1ccnc(Cc2ccccc2)c1)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257267998 MJVFIDCBXBFTFD-HSZRJFAPSA-N 471.988 5.924 0 40 JKAB CCOc1ccc(CN(Cc2ccccc2)C(=O)COc2c(Cl)cccc2C(=O)O)cc1 257269806 MRKZMFGXTTUJQP-UHFFFAOYSA-N 453.922 5.045 0 40 JKAB CCCCc1ccc(N(Cc2ccc(C(=O)NC[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)cc1 260842734 VSIMTPKAPUAUOS-QFIPXVFZSA-N 478.658 5.529 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1NC(=O)c1ccccc1F 408558376 RCACWHVZKJFVIP-UHFFFAOYSA-N 483.348 5.584 0 40 JKAB O=C(COc1ccc(Cl)cc1CNc1ccc(Br)c(Cl)c1)Nc1ccccc1 408559489 VPNWPRAUPHRWPH-UHFFFAOYSA-N 480.189 6.386 0 40 JKAB COc1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1Br 408634053 OGEQQKHGVHNQDN-DHDCSXOGSA-N 466.744 5.114 0 40 JKAB COc1ccccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408638704 CZLJXGCJSQGJML-OAQYLSRUSA-N 452.510 5.632 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)N4CCCCCC4)cc3)c3cccc(C)c3n2)cc1 408684321 OVGAVULTUSOPRW-UHFFFAOYSA-N 493.607 6.487 0 40 JKAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1 408748980 DDDFPLVSWYNGBC-HOTGVXAUSA-N 495.453 6.725 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2cc(Br)ccc2O)C1=O 408805440 KBKHUEJDQVJQGU-GUHZEUAUSA-N 472.428 6.209 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)c(Cl)c2)N[C@@H]1c1ccccc1OCC 408985846 BFYPRIOZRIJCOJ-OAQYLSRUSA-N 479.429 6.163 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(Cl)cc3)N2[C@H]1c1ccccc1OCC 408988281 HNNUWNGTBAEKNI-QFIPXVFZSA-N 454.979 6.034 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)Cc2ccc(Cl)cc2Cl)cc1 409056301 CJYQONFXMPQACE-UHFFFAOYSA-N 491.440 5.151 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)N(Cc2ccccc2)Cc2ccccc2)CC1 409062784 ASQIYVZFBGNQTE-UHFFFAOYSA-N 488.631 6.435 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Br)cc2)cc1 409103653 AVVZCMCKTGCIRB-UHFFFAOYSA-N 464.432 6.475 0 40 JKAB Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)c1 409107438 PTDUHUPGMZTXHC-UHFFFAOYSA-N 485.329 5.396 0 40 JKAB CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)c2ccccc21 409115685 SUZPXLAUIBAHHR-NDENLUEZSA-N 482.349 6.083 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C1=O 409130796 UWCXQEQFLDGGJD-HYARGMPZSA-N 483.973 5.764 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409225467 PYTGAVVAFZDHTF-FAPYRAKZSA-N 474.376 5.546 0 40 JKAB Cc1sc2nc(CS[C@H](C)C(=O)N3CCCCC[C@H]3c3cccn3C)nc(O)c2c1C 512556688 FPOKXNGPJLSKDY-AEFFLSMTSA-N 458.653 5.118 0 40 JKAB CCOC(=O)c1c(CSC2CCCCC2)n(C)c2cc(Br)c(OC(C)=O)cc12 514265623 YXKYASYHERUCMG-UHFFFAOYSA-N 468.413 5.609 0 40 JKAB CO[C@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCn3nc(C)cc3C)c2)CC1 585270430 CUSDLOLUCDLYQD-MUUNZHRXSA-N 481.612 5.168 0 40 JKAB COC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCN3CCCCC3)c2)CC1 585280595 QIJHAQBGJPBYON-UHFFFAOYSA-N 473.057 5.265 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3ccccc3Cl)CC2)C1 643570688 ODVUWEMQLRJXJS-UHFFFAOYSA-N 455.042 5.229 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 648720 DWRPRBUPQOIBJZ-UHFFFAOYSA-N 476.989 5.830 0 40 JKAB COc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)c2ccccc2n1 649361 JZTQNQCQEFDZLE-HNNXBMFYSA-N 471.582 5.448 0 40 JKAB O=C(CSCc1ccc(Cl)cc1Cl)Nc1cccc(I)c1 692618 FLNBLHOGMXNQHQ-UHFFFAOYSA-N 452.144 5.470 0 40 JKAB COc1ccc([C@@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 729673 HVQLGOJIRJEMHG-DHIUTWEWSA-N 458.341 5.855 0 40 JKAB CCc1nnc(NC(=O)CSc2nnc(C3CCCCC3)n2-c2cccc(Cl)c2)s1 873252 PZMAJZNQRRIDJO-UHFFFAOYSA-N 463.032 5.113 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1cccc(C(F)(F)F)c1 883823 NKLZNFFVEPKWPL-UHFFFAOYSA-N 457.399 5.912 0 40 JKAB CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 955771 KYMCUOMTTMFVIA-UHFFFAOYSA-N 482.949 5.004 0 40 JKAB COc1ccccc1NC(=O)CSc1ncnc2c1sc1nc(C(C)C)c3c(c12)CCCC3 1260285 ODVFMJCEOIKKPH-UHFFFAOYSA-N 478.643 5.981 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3C)cc2)nnc1-c1cccs1 1342481 AIWKPMYWEPBQQL-UHFFFAOYSA-N 477.615 5.318 0 40 JKAB CC1(C)Oc2ccc(C(=O)N3CCCc4ccccc43)cc2N(Cc2ccc(Cl)cc2)C1=O 1355386 LZCVODSBHJPAET-UHFFFAOYSA-N 460.961 5.637 0 40 JKAB COc1cccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NCc2ccco2)c2ccccc2)c1 1365064 CBEPWMVKQXFWAH-QHCPKHFHSA-N 475.570 5.066 0 40 JKAB Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)cc(OC(=O)c2ccc(Cl)cc2Cl)c1 1744283 NVGKUCVGHNGLTO-UHFFFAOYSA-N 470.135 7.047 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)sc2c1CCCC2 1845996 AWLBLQWTRUXIJP-CMDGGOBGSA-N 454.375 5.771 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5ccccc5)cc4)c3)nc2c1 1851841 ZGCZZNMTSIOEJQ-LJQANCHMSA-N 480.995 8.581 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1C 1865197 IFATXUWLRRRRJH-VQHVLOKHSA-N 467.352 7.079 0 40 JKAB CCCc1nc2sc3c(SCC(=O)Nc4ccc(Cl)cc4)ncnc3c2c2c1CCCC2 1902549 SSXNNIMDNBWPAS-UHFFFAOYSA-N 483.062 6.455 0 40 JKAB CCOc1ccc(/C=C/C(=O)Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)cc1OCC 1915442 GWCUOMKEDFXYOI-MKMNVTDBSA-N 490.939 6.530 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1 2074537 OOISBGMLHMGBDC-UHFFFAOYSA-N 478.021 5.826 0 40 JKAB CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 2096501 LKBHMAFCXXCZLK-JOCHJYFZSA-N 465.546 5.291 0 40 JKAB biogenic CSC1=NC2=NC3=C([C@H](c4ccccc4)Oc4ccc(Cl)cc43)[C@@H](c3ccc(F)cc3)N2N1 2247928 OKPPEYCOABRHBF-PKTZIBPZSA-N 476.964 5.974 0 40 JKAB CCCCn1c(NC(=O)c2ccccc2Cl)c(C(=O)OCC)c2nc3ccccc3nc21 2276817 VWGRRPNMNIZJDM-UHFFFAOYSA-N 450.926 5.467 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2c1 2356777 QAFOCIWSCKMOAN-UHFFFAOYSA-N 450.321 6.557 0 40 JKAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(OC)c(OC)c1 2379501 DSDLHAULPMQRBJ-NDOVKIIASA-N 482.561 6.301 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2cccc(F)c2)n1 2429386 RSVIQSVVODFUQL-KRWDZBQOSA-N 471.307 5.209 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)c1 2429719 DBGBHHIENGKDBR-UHFFFAOYSA-N 472.492 5.810 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccccc2Cl)nc2scc(-c3cccs3)c2c1=O 2634636 RTDLWVNTCHHEGW-UHFFFAOYSA-N 490.075 6.227 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cc(C)cc4C)n2)Cc2cc(C)ccc2O3)cc1 2691166 AXLGRUZJZUUJMB-UHFFFAOYSA-N 495.648 7.113 0 40 JKAB COc1ccc(CCNC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc1 2741833 WZOLIFFUEJBDHF-UHFFFAOYSA-N 461.359 5.645 0 40 JKAB O=C(NCCSc1sc(=S)sc1SCCNC(=O)c1ccccc1)c1ccccc1 3194312 ANRFVJKHJNLLPD-UHFFFAOYSA-N 492.738 5.583 0 40 JKAB O=C1OC(c2cccs2)=N/C1=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2)CC1 3208737 QCUDHZVUZGGIOB-YCJXTATNSA-N 452.963 5.053 0 40 JKAB O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)c1ccc(Cl)c(Cl)c1 3231287 GOJWFIOPJVTRKE-UHFFFAOYSA-N 459.712 6.682 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)N[C@H]3CCCC[C@H]3C)c12 3311880 CPYMDJUNUORKRT-UTKZUKDTSA-N 488.613 5.309 0 40 JKAB O=C(c1cnn(C(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c1)c1ccccc1O 3348810 MWAYOPFDXIHKNG-UHFFFAOYSA-N 471.563 5.410 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cc(-c4ccccc4)nn3-c3ccccc3)n2C)c1 3362138 YHSKZZMNWHYYFY-UHFFFAOYSA-N 496.596 5.074 0 40 JKAB C[C@H](Sc1nnc2ccccn12)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3389312 CAWARGUFRQIMPK-JTQLQIEISA-N 450.376 5.279 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2ccccc2C)c2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1 3573586 BSRWTNZRNDBIIN-UHFFFAOYSA-N 489.641 5.114 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccccc2OC(F)F)n2c(nc3ccccc32)N1 4786449 GZDOYIIQNSKNLT-DEOSSOPVSA-N 474.511 6.182 0 40 JKAB O=C(N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1)C12CC3CC(CC(C3)C1)C2 5916595 WZFHXGITRHJFTN-UHFFFAOYSA-N 479.690 5.741 0 40 JKAB CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1 6078166 LYBSMLWLDSVZFJ-UHFFFAOYSA-N 450.652 5.076 0 40 JKAB COc1ccc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NCCC(C)C)c2ccc(Cl)cc2)cc1OC 6134145 UOOLESRJUDRNPS-RUZDIDTESA-N 499.007 5.496 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)CSc1ccc(-c2sc(-c3ccccc3)nc2C)nn1 8589337 FYGIDCCRGXQTAC-UHFFFAOYSA-N 490.610 5.483 0 40 JKAB COP(=O)(OC)/C(=C\c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC=O 8651831 ZLAPORNFYHVNOP-ITYLOYPMSA-N 487.496 5.254 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N(C)c4ccccc4)sc3c2)cc1 8673830 VDDIQTVXPZKDDH-UHFFFAOYSA-N 477.611 5.702 0 40 JKAB COc1cc(Br)cc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 8717692 VIKPVJJXHONMBU-IBGZPJMESA-N 476.802 5.077 0 40 JKAB Cc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n(C2CCCC2)c1C 8719920 XQXHPLMUHXRDBC-UHFFFAOYSA-N 482.572 5.201 0 40 JKAB COc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4cc(C)ccc4C)C3)nc3ccccc32)cc1 8753009 XNSDQYGRDBSZRD-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB COc1ccc(CCN(C)Cc2cc(OCc3ccccc3)c(OC)cc2Br)cc1 8815701 KCTBMXDWIQOLRJ-UHFFFAOYSA-N 470.407 5.720 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2ccccc2)cc1)c1cccc(OCc2ccccc2)c1 8832956 PIYWVYIXKVZRCC-UHFFFAOYSA-N 481.577 5.645 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)cc1Br 8899620 PXCIWYSZHVHJTG-UHFFFAOYSA-N 495.373 6.650 0 40 JKAB Cc1c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cccc1-c1nc2ccccc2o1 8986460 KDCYVGLMPVFWAC-UHFFFAOYSA-N 477.589 6.448 0 40 JKAB COc1ccc(CCn2c(C)c(C)c(-c3nc4ccccc4[nH]3)c2NC(=O)c2ccco2)cc1OC 8992880 SIAKGQSZMIQVHS-UHFFFAOYSA-N 484.556 5.753 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SCc3ccccc3F)c1C2 9116470 WAPKSAVFEZZJGB-UHFFFAOYSA-N 463.509 5.606 0 40 JKAB C[C@H](NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1C)CCC3)c1ccc(Cl)cc1Cl 9138552 HXOUKSSACFLKLK-WDEREUQCSA-N 482.458 5.149 0 40 JKAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 9142292 KHDXXTMGIMFGSS-CSKARUKUSA-N 450.903 5.233 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cccc(Cl)c5C)o4)cc3n2)cc1Cl 9144513 ZSMFXZSZZMFKKM-UHFFFAOYSA-N 477.351 6.856 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(C)c2)cc1Cl 9237189 MILJLMLPVTWIML-FCHUYYIVSA-N 492.004 5.313 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(Cl)c2C)cc1 9238189 UWSFWRBNBNSIGQ-FGZHOGPDSA-N 476.005 5.613 0 40 JKAB Cc1cc(C)c(C(=O)Nc2ccccc2C)c(SCC(=O)Nc2ccc(C)c(Cl)c2)n1 9250088 HOZFGPJTHOAOQC-UHFFFAOYSA-N 453.995 5.952 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)Nc1ccc(F)c(F)c1 9307507 QWYXAEBRDQSPFS-UHFFFAOYSA-N 460.893 5.249 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)c1ccc2ccccc2c1 9309228 BKZSZJXWPARJJV-UHFFFAOYSA-N 455.970 6.716 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)Cc3cccc4ccccc34)s2)c1 9365520 HJIPRRKILWHAGQ-UHFFFAOYSA-N 462.600 5.220 0 40 JKAB CCOc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(OC)cc4)=NN3C(=O)c3cccs3)cc2c1 9374673 ISCMAABSDUGYJT-QHCPKHFHSA-N 492.000 6.349 0 40 JKAB CC1(C)CCc2c(cc(OCC(=O)c3ccc(Cl)cc3)c3c(-c4ccccc4)cc(=O)oc23)O1 9419758 VUVKAQROMHNNPT-UHFFFAOYSA-N 474.940 6.479 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3cccc(F)c3)[nH]c2-c2ccccc2)cc1OC 9512794 QMAXAYGAGRGUFP-UHFFFAOYSA-N 463.534 5.631 0 40 JKAB CCN(C(=O)Nc1ccc(C)cc1Cl)c1nc(-c2ccc(Br)cc2)cs1 9607040 LSLLQNPWMYXIEJ-UHFFFAOYSA-N 450.789 6.593 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 9711851 CQVUXKRPIPOWOE-NSHDSACASA-N 454.499 5.359 0 40 JKAB CC(C)n1ncc2c(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)cc(C3CC3)nc21 9730236 ZAHCRWMXPMFQEE-UHFFFAOYSA-N 455.566 5.127 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc5ccccc5o4)ccc3o2)cc1 9892793 XBXMALYDIJAZOT-UHFFFAOYSA-N 469.566 6.665 0 40 JKAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2cccc3c(Br)cccc23)CC1 9892803 ZXHRIOHHMGEYOS-UHFFFAOYSA-N 480.406 5.159 0 40 JKAB C[C@@H]1Cc2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2N1S(=O)(=O)c1ccccc1 10326032 FHXUFKZONKPKCJ-HSZRJFAPSA-N 496.632 5.669 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCC2=CCCCC2)cc1)c1cccc(Cl)c1Cl 10338557 BKJAXFGYPCURGH-UHFFFAOYSA-N 481.445 5.580 0 40 JKAB CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)Nc3ccccc3SC(F)F)cc2)cc1 11150834 ZHOMQVZHCVGNGR-UHFFFAOYSA-N 471.481 5.389 0 40 JKAB CCCCC(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cc(CC)ccc1CC 11691458 YCISJYMVDGWIFD-UHFFFAOYSA-N 497.638 6.045 0 40 JKAB Cc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 12532576 VKXVFYFORIZQQY-INIZCTEOSA-N 481.383 5.781 0 40 JKAB Cc1ccc(C2=NN(C(=O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H](c3ccco3)C2)cc1 12546909 LOWGJENBIIBZMM-XMMPIXPASA-N 496.533 5.107 0 40 JKAB O=C(CC1(Cc2nc3ccccc3s2)CCCCC1)NCC(=O)Nc1ccc(F)c(F)c1F 12764852 UHHIOOQWILZJGF-UHFFFAOYSA-N 475.536 5.352 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccccc3)c12)NC1CCN(Cc2ccccc2)CC1 12779055 QROVCHSDMSBXTP-UHFFFAOYSA-N 474.655 5.231 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NC12CC3CC(CC(C3)C1)C2 12844514 MHMGUKMFBQGMFF-NSDYXAQKSA-N 461.553 5.728 0 40 JKAB Cc1ccc([C@@H](NC(=O)COc2ccccc2C(=O)Nc2ccccc2)c2cccs2)cc1 12910964 GBUZRSNXWUOZTN-AREMUKBSSA-N 456.567 5.593 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)C)cc1 13023877 LMTAGWFOAABGHZ-HHHXNRCGSA-N 498.631 5.029 0 40 JKAB Cc1ccc(-c2csc3ncnc(S[C@H](C)C(=O)NCc4ccc5c(c4)OCO5)c23)cc1 13164335 HBOIBRQBQZIVPR-OAHLLOKOSA-N 463.584 5.192 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)[C@H](c2nnnn2C2CCCC2)C(C)C)cc1 13499071 RPLGFWUBSNRALH-NDEPHWFRSA-N 498.675 5.954 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O 13500758 UPLSZTFHUBJHGI-RUZDIDTESA-N 486.664 5.473 0 40 JKAB CC(=O)c1cccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1 13502427 IICUKQNWOCXPDO-SANMLTNESA-N 455.558 5.121 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 13628710 OYLSYLFHPQEVMO-UHFFFAOYSA-N 487.669 6.661 0 40 JKAB CC[C@H](C(=O)Nc1ccc(CSc2ccccc2)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716433 PQUTYXMNPCOIID-AREMUKBSSA-N 496.698 6.087 0 40 JKAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1 13748710 AXINUMMHRTZAJP-LRDDRELGSA-N 499.431 5.175 0 40 JKAB Fc1cccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 13777048 OULUOPGIIDVRTL-AUSIDOKSSA-N 467.294 5.559 0 40 JKAB CC[C@H](C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 13936228 DXTVEUXXVCTQKR-KRWDZBQOSA-N 453.633 6.118 0 40 JKAB CC[C@H](NC(=O)c1cc(-c2c(C)nn(C)c2C)nc2cc(-c3ccc(F)cc3)nn12)c1ccc(C)cc1 13961206 GTBHGPATXHGTKP-QHCPKHFHSA-N 496.590 5.742 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 14080703 WDYIHLCRWSDKSE-UHFFFAOYSA-N 499.320 5.344 0 40 JKAB COc1ccc(-c2cc(C)nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1 14152967 NIJTXJYSJJQMAV-UHFFFAOYSA-N 467.900 5.864 0 40 JKAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ncc(Cc2c(Cl)cccc2Cl)s1 14244056 GFRWHFHMNWNNDY-QGZVFWFLSA-N 464.399 5.482 0 40 JKAB COc1ccc(CN(C(=O)CSc2nnc(C3CC3)n2C2CC2)[C@H](C)Cc2cccs2)cc1 14248862 WWSOOQKWANWIIG-QGZVFWFLSA-N 482.675 5.313 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(OC)cc4)cc3O)nc2c1 14270214 JKIGFBDDGRTDEX-NTUHNPAUSA-N 473.554 5.298 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)ccc1-c1cc2ccccc2oc1=O 14278977 LIKUBMKJUNTPEP-UHFFFAOYSA-N 499.522 6.794 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 16610542 SGQHRUJQZKAJRF-HXUWFJFHSA-N 477.630 5.242 0 40 JKAB COc1ccc(Nc2ccccc2NC(=O)c2ccccc2SCc2c(C)noc2C)cc1 16684630 AAVMYHNSXURRRL-UHFFFAOYSA-N 459.571 6.588 0 40 JKAB COc1ccc([C@@]2(O)c3cccc(Cl)c3[C@](O)(c3cccs3)c3cccc(Cl)c32)cc1 16949811 YMMWOIXDGZPPIO-JWQCQUIFSA-N 469.389 5.945 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)c1nnc(-c2cccs2)o1 17664532 JTOHFGNRWJVQCC-OAHLLOKOSA-N 463.563 6.097 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1Cc1ccccc1 18068262 AUSUEGIFSCMRMD-VSKRKVRLSA-N 453.325 5.040 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)S(C)(=O)=O 20236854 QIVDELJGUOKGRC-UHFFFAOYSA-N 479.627 5.239 0 40 JKAB COc1ccc(N2C[C@H](c3nnc(NC(=O)c4sc5ccccc5c4Cl)s3)CC2=O)cc1 20249026 QMFWAHQEYXKWKL-GFCCVEGCSA-N 484.990 5.188 0 40 JKAB COc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2N2CCN(c3ccccc3)CC2)cc1 20382078 DZARYHMAMXWQQX-UHFFFAOYSA-N 494.016 5.056 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1Cl 20449540 YWJVVOYHSBLFNJ-HNNXBMFYSA-N 458.942 5.180 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 20462663 CDHMCVVYFKYGMH-IBGZPJMESA-N 487.021 5.038 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)cc1 20611093 OUTOXYFLTXJGIT-NRFANRHFSA-N 485.632 6.313 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1sc2cc(Cl)ccc2c1Cl 20611566 ZGQVUQYUOYRJFH-UHFFFAOYSA-N 486.218 6.060 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1ccc(OCc2cscn2)cc1 21710826 HXOWSXGPPJVZTK-UHFFFAOYSA-N 480.593 5.847 0 40 JKAB CCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1 22073643 LEQSXQZIGKLAEG-FRYXCQQQSA-N 454.054 7.012 0 40 JKAB Cc1ccc(C)c(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)c1 22428063 QTMQHDHHXCOLFJ-PMERELPUSA-N 498.648 5.713 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1C(=O)N1CCCCC1 26116605 HEAMDAMJKCHKNC-UHFFFAOYSA-N 459.420 5.142 0 40 JKAB COc1ccc([C@H](Nc2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1OC 26770869 IXSVFFNOQNRHQC-SANMLTNESA-N 472.610 6.836 0 40 JKAB O=C1CN(C(=O)c2ccccc2Br)[C@H](c2ccccc2)c2ccc(Cl)cc2N1 28047996 XALZBPGDWCNKEE-OAQYLSRUSA-N 455.739 5.286 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccc(C)cc3)c(C(=O)Nc3ccc(F)cc3)n2)cc1 28293352 ZIBBKPVCSBDODM-UHFFFAOYSA-N 475.614 6.928 0 40 JKAB CC(C)c1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 30850358 OSHZPXXTTCQGTH-HXUWFJFHSA-N 488.609 6.170 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)ccc1NC(=O)c1cc2ccccc2o1 32115436 PEVVRGJIRVWKCH-UHFFFAOYSA-N 498.391 6.427 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H]4Cc5ccccc5CN4C(=O)c4ccco4)cc3)sc2c1 33713849 ZECPQEBKHQBMAC-XMMPIXPASA-N 493.588 6.071 0 40 JKAB COc1ccc(/C=C/CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1OC 33954104 CELDOXOGIZIYPY-ONEGZZNKSA-N 464.556 5.402 0 40 JKAB in-man COc1ccc(CCN2C(=O)/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)SC2=S)cc1 35039343 NMJKCTKQWURREV-LFVJCYFKSA-N 496.053 6.372 0 40 JKAB CCc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)SC2=S)cc1 35039605 QFNYNUUMZVNPDT-BUVRLJJBSA-N 496.053 6.896 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)ccc1OCC(=O)Nc1cccc(C)c1C 35151531 KJXZWSBYKQGPIA-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1 35178030 NHOOAQTWQHATJW-UHFFFAOYSA-N 476.985 6.364 0 40 JKAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4cccc(SC)c4)c3c2=O)cc1 35400035 PYTYOAJUWKHCOV-UHFFFAOYSA-N 498.608 5.077 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 35570627 KAVKWHJDPYCYQA-PZEVSAETSA-N 479.705 7.575 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 39986915 AQOJCLBMRGQONS-UHFFFAOYSA-N 495.000 5.935 0 40 JKAB COc1cc(C(=O)Nc2cc(C)nn2-c2ccc(C)cc2)cc(OC)c1OCc1ccccc1 40023552 YWOBFLOLOKPUAT-UHFFFAOYSA-N 457.530 5.338 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](c3cc4ccccc4[nH]3)C2)cc1 40135074 QUOJZQZVMGLPGH-JOCHJYFZSA-N 473.598 5.297 0 40 JKAB COc1ccc(CNC(=O)c2sc3c(cnc4cc5c(cc43)OCO5)c2-c2ccccc2)cc1 45943751 WZPHURUPUCUZPL-UHFFFAOYSA-N 468.534 5.784 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)c1cccc(C)c1 57487882 WEBIITKVNIUJMX-UHFFFAOYSA-N 470.019 5.554 0 40 JKAB Cc1cc(NC(=O)C(C)(C)Oc2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cc2ccccc2o1 59294310 FNQJOYRXLFOTHH-UHFFFAOYSA-N 484.596 7.087 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)COc1ccc2ccccc2c1 59428123 CVPDIJOIOZOBER-UHFFFAOYSA-N 493.675 7.419 0 40 JKAB C[C@H]1C[C@H](C)CCN1C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 59483585 ZUVQEDRTZMBCRG-UXHICEINSA-N 462.663 5.971 0 40 JKAB Cc1cccc(-c2csc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2-n2cccc2)c1 64872269 WQQFWLNUMSGPRB-UHFFFAOYSA-N 450.563 7.559 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n(Cc3ccco3)c(=O)c2[nH]1 67236304 OXTGYRJOVJNVOK-UHFFFAOYSA-N 496.898 5.077 0 40 JKAB COc1ccc(-n2cc(-c3nc(-c4ccc(Br)cc4)no3)c3ccccc3c2=O)cc1 67245185 YOCCQQAVADDQQR-UHFFFAOYSA-N 474.314 5.479 0 40 JKAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)[C@H](C)Oc3ccc(Cl)c(Cl)c3)n2)cc1 68705396 FBLMEWRJGWUMAD-STQMWFEESA-N 478.401 5.720 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@]24OC(=O)[C@@]5(CC[C@@H](C)[C@H](C)[C@@H]52)CC[C@]43C)C1(C)C 96023583 NCXOPROPMCEOMN-KCTQALDVSA-N 496.732 7.111 0 40 JKAB biogenic Cc1ccc(OCC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(Br)c2)cc1C 96184196 VKWWDVWSKNLFRS-UHFFFAOYSA-N 456.384 5.567 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(O)=C2[C@@H]1c1cccc(Cl)c1 100426786 XEWSGFCXLOZCRO-VKGTZQKMSA-N 491.418 7.954 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N[C@@H](c4cccc(Br)c4)C3=C(O)C2)cc1 100429708 JEGHOUQXXAYCGP-SIBVEZHUSA-N 459.387 7.387 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3cc(Br)cc(Br)c3o2)C1 101057069 INJPPABTYXYLOC-ORAYPTAESA-N 455.190 5.999 0 40 JKAB O=C(Nc1ccc(Br)cc1)Nc1c(NC2CCCCC2)c2ccccc2oc1=O 101094858 NYOJAAZZBOHKHV-UHFFFAOYSA-N 456.340 5.944 0 40 JKAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O 101145350 ILMPGOMHZRFJFW-VABKMULXSA-N 483.351 5.443 0 40 JKAB COc1ccc2[nH]cc(CCn3c(-c4ccccc4)cs/c3=N/c3ccccc3Cl)c2c1 101379485 UPMTZRMHFZUELN-PBBVDAKRSA-N 460.002 6.835 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@H](C)[C@H]4C[C@@H]5CC[C@@H]4C5)c3n2)s1 102004070 RLIMDWLWISTTIC-IXYNUQLISA-N 462.541 5.594 0 40 JKAB OC1=C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2cc(F)cc(F)c2)C[C@H](c2cccc(Cl)c2)C1 102566787 GPHGXLSILFYCNP-JEOXALJRSA-N 480.824 6.294 0 40 JKAB O=C(COc1ccc(CNc2ccc(Cl)cc2)cc1Br)Nc1ccc(Cl)cc1 108162194 YKFALDVNRXGPRY-UHFFFAOYSA-N 480.189 6.386 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1)c1ccc(OC)cc1 113964946 VXQZHUFVSRWWHP-RUZDIDTESA-N 480.630 5.159 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1O[C@H](C)CC 215209887 QLCLYLCFTXUWGF-BMZJSHLCSA-N 489.977 5.881 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 216387444 COVNXHHEEWKLEW-RUZDIDTESA-N 483.058 6.479 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 222494749 LUWVWHGWVAGNCB-DEOSSOPVSA-N 485.024 5.098 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 222800282 KFDJQBVWLFXNEF-FQEVSTJZSA-N 490.258 6.175 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222987846 IEJVPVZGNAWNDM-KRWDZBQOSA-N 481.489 6.116 0 40 JKAB O=C(NCc1ccccc1Cl)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223062889 JRCYBXSEFOAEKL-GDLZYMKVSA-N 497.038 5.839 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1)c1ccc2c(c1)CCCC2 223067950 RGUBJXBHOBCNTQ-VWLOTQADSA-N 462.615 5.556 0 40 JKAB CC(C)CSc1nnc(NC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)s1 223138913 JLJAUWWTYCPKOH-UHFFFAOYSA-N 459.468 5.444 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC(C)(C)C)cc1OCC 223305705 VKENFIDEROSGPG-DEOSSOPVSA-N 482.665 5.447 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 223365777 YCIIVIAECKRCGE-CUBQBAPOSA-N 472.629 5.237 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 223369657 IWORYFPDGSSYBA-FQEVSTJZSA-N 451.394 5.049 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 223421262 MKDLYVRPWKWWJS-GOSISDBHSA-N 465.421 5.323 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223430852 DZAMDPOJVJPYNP-SXOMAYOGSA-N 483.641 5.120 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223774064 KOBKISFECCSYCX-VSGBNLITSA-N 476.605 6.211 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 223817336 KGPMZENUERSNEC-HSZRJFAPSA-N 479.061 6.075 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(OC)cc2)cc1 223828702 YSPGQNJDEPEQQW-CLJLJLNGSA-N 470.598 5.457 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1Cl 223835534 BNMCVMZJBPRVPU-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)OC)cc3)o2)cc1 223841738 GGMUCEIGUKERHR-UIOOFZCWSA-N 499.592 5.704 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Br)c2)cc1 223868702 GLXHITZBEBKMBA-DHIUTWEWSA-N 491.414 5.518 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 223961507 CLXPHPZVNDLECL-KRWDZBQOSA-N 457.401 5.633 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 223985668 PLOZBSOXMHDHKB-XMMPIXPASA-N 491.097 5.945 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1C 224026545 GXZJADUXCHKUMM-FTJBHMTQSA-N 468.582 5.395 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 224056078 ULKKGGKTFRVQMT-MUUNZHRXSA-N 488.697 5.785 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224115439 YABVEVOZNSQFHB-QHCPKHFHSA-N 493.500 6.093 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224288092 UXFXVGDUTTWAMH-SANMLTNESA-N 460.593 5.231 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)c1 224314450 FSOZILCFNRLJMZ-DQEYMECFSA-N 457.624 6.620 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccc(C)c(C)c1 224623734 NOWXYBNDUSVUKM-UHFFFAOYSA-N 479.620 7.124 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 224786338 YNFDGXSWZXJCJU-OAQYLSRUSA-N 477.048 6.292 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)cc1 224815914 UBUFXMHQQIJBQY-UIOOFZCWSA-N 486.597 5.075 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 224833751 MKVNNPFEXBGKKK-DEOSSOPVSA-N 493.475 6.040 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 224926152 HUOBGDGSWWTNBS-KRWDZBQOSA-N 485.477 5.906 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)cc1Cl 224952100 BHUMBWLMHNCKDL-GOTSBHOMSA-N 453.011 5.674 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 224961781 HSFRAQYKYFKQOO-UHFFFAOYSA-N 480.951 7.493 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 225048301 PULPLDDCNBZWJS-PMACEKPBSA-N 461.071 5.853 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 225057385 XTKQPUHBGLRGII-ROUUACIJSA-N 465.034 5.353 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 225212517 CWDLMOZPJATREC-XMMPIXPASA-N 474.617 5.454 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)CCc2ccc(Cl)c(Cl)c2)c1 225338604 RTZSLHJWFDYJQE-UHFFFAOYSA-N 450.749 7.019 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1 225340541 KLEUSYKNDLMXJO-RPBOFIJWSA-N 458.587 5.489 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1 225350448 UNTXFMMFZDMOFV-SXOMAYOGSA-N 468.626 6.145 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 225362675 RVDFBPCSLHYUHD-AREMUKBSSA-N 493.047 5.584 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1C 225369544 DDNJIDULJLGEHN-NDEPHWFRSA-N 486.656 5.547 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(CC)cc1 225482446 XBLZDHRGBUZQPP-MUUNZHRXSA-N 490.619 5.323 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 225576527 FHCILGUTOKVKRR-RRPNLBNLSA-N 499.615 5.321 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 225588306 UXBQMXOYQSEYGF-SANMLTNESA-N 479.020 5.194 0 40 JKAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)ccc21 225694095 CIOWIOVJSUWOJZ-UHFFFAOYSA-N 494.638 5.412 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 225715923 NSRUGZOOHZKJLE-WZONZLPQSA-N 495.516 6.339 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)Cc2ccccc2)c1 225937086 DSXKJGHKJXPKCC-UHFFFAOYSA-N 458.583 5.286 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(Cl)cc(Cl)c2)c1 225941316 XCCKNTLFHOMXCA-UHFFFAOYSA-N 491.440 5.482 0 40 JKAB CC1CCN(c2cc(Cl)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)n2)CC1 225981740 HHJXSKCZDHEIFH-UHFFFAOYSA-N 478.493 5.818 0 40 JKAB O=c1c(=Cc2ccc(-c3cccc(Cl)c3)o2)sc2nc(-c3ccccc3Br)nn12 254487515 BSDNWXAFFJLKNL-UHFFFAOYSA-N 484.762 5.042 0 40 JKAB O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257269445 MPYJFSMAHSDSOQ-SFHVURJKSA-N 464.928 5.468 0 40 JKAB O=C(c1ccnc(Cc2ccccc2)c1)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257304778 SNCLWQMIQQAEDF-HSZRJFAPSA-N 471.988 5.924 0 40 JKAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257326275 WWOSPFUWVZDPDD-NRFANRHFSA-N 462.550 5.599 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[P@](=O)(Nc1ccc(SC(F)F)cc1)c1ccccc1 263621552 RITRFUUMCJAYFY-PECTVLRHSA-N 453.535 7.409 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1c2ccccc2S[C@H]2C=CC=C[C@@H]21 408531965 HQGLNAWIXJSBFD-UPVQGACJSA-N 495.629 5.480 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 408549335 XOSAOZNDYNYOOU-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB COc1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)nc2c1 408576269 WTLFYKDJKBKQIC-NTCAYCPXSA-N 495.560 6.290 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)cc1 408576313 GKSUDAIBYFYEED-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)cc1 408622212 BJCDOWNKDOGWJZ-UHFFFAOYSA-N 494.613 5.040 0 40 JKAB CC[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3cc(C)ccc3C(C)C)cc2)C1)C(=O)c1ccccc1 408638258 QIRIEAMVUQKHQP-WNCULLNHSA-N 499.607 6.468 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)cc2C1=O 408657176 GNPRUCKLGZCDBQ-CQSZACIVSA-N 497.334 5.146 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)cc1 408664348 BVCBODPFKGIVQN-UHFFFAOYSA-N 488.584 5.985 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(Cl)cc2)c1C 408699779 WEZBFGXXCQJBKY-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1cccc(F)c1 408805728 LCNXQDWFPHHJNY-UHFFFAOYSA-N 497.999 6.528 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)N1Cc1ccc(Br)cc1 408929186 RCCGEBYMDLTTKP-FYJGNVAPSA-N 497.776 5.774 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4nc5ccccc5[nH]4)o3)C2=O)c1 408937899 RBZUEKQFQIDAOI-UNOMPAQXSA-N 490.566 5.291 0 40 JKAB COc1ccc2c(Cl)c(C3=N/C(=C\c4ccc(Cl)c(Cl)c4)C(=O)O3)sc2c1Cl 408964112 OMCWRFGIWSLEAU-GHXNOFRVSA-N 473.164 6.868 0 40 JKAB CCc1ccccc1NC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409006538 OQQHAOOLTQBYAC-UHFFFAOYSA-N 495.403 5.525 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)Cc2cccc(Cl)c2)cc1 409054926 OLYRMKVLWQHPFZ-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Br)ccc1OCc1ccc(Br)cc1 409109486 FXGUCMYYBOESLI-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCOc1ccc(NCc2cc(Cl)c(OCc3cccc4ccccc34)c(OCC)c2)cc1 409110023 PRJAYZXBZNVDBT-UHFFFAOYSA-N 461.989 7.482 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Br)cc3)cc2Cl)cc1C 409376366 AGDFJKJKHNBTFZ-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB COc1ccc(NC(=O)CNC(=O)c2sc3c(OC)c(Cl)ccc3c2Cl)cc1Cl 409379770 ZHOPPVVHLLMBOR-UHFFFAOYSA-N 473.765 5.247 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc2-c2ccccc2O)c(C)c1 409412247 BYEHGECXAAKOMH-UHFFFAOYSA-N 472.614 6.111 0 40 JKAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCn3ccc(C)n3)cc2)CC1 585272971 LWXAHLRZRYDFTM-NDEPHWFRSA-N 481.612 5.250 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2Cl)CO[C@H]1c1cccc(OCC(=O)Nc2cnn(C)c2)c1 585295295 TYHORYNGUGBDSI-CZZAQMAHSA-N 467.997 5.608 0 40 JKAB O=C(Cc1ccc(F)cc1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582227 WTXHFFGSVBSTCB-NDEPHWFRSA-N 480.583 6.013 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2)oc1S(=O)(=O)c1ccc(Cl)cc1 675032542 YWJLIHLVPAWSQZ-UHFFFAOYSA-N 494.377 5.314 0 40 JKAB COc1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C)cc3)N2C1=S 625262 XGPVFWGDCYGEPZ-DHLKQENFSA-N 453.567 5.133 0 40 JKAB Cc1ccccc1Cn1ccc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)n1 647228 AIJAIIVMCBCVAQ-UHFFFAOYSA-N 476.462 5.221 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(Br)c1OCC 684521 JFGJNWQOYVDJRA-AUWJEWJLSA-N 467.157 5.502 0 40 JKAB Cc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1 906519 OOABAWGZMYWWIZ-XMMPIXPASA-N 473.650 5.008 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc(OC)cc2)cc1 922010 RMAIJKWHAUFOEO-MHZLTWQESA-N 492.641 5.531 0 40 JKAB COc1ccc(C(=O)CN2C(=O)CN=C(c3ccc(C)cc3)c3c2sc2c3CCCC2)cc1 924571 XYVFDBNPJITYTC-UHFFFAOYSA-N 458.583 5.011 0 40 JKAB CCOc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1cc(C)cc(C)c1 1331971 MIPUZHQOPRGBMP-HHHXNRCGSA-N 498.558 5.658 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccn1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 1336219 SIVLUPRNQWNJAQ-VWLOTQADSA-N 482.049 5.558 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccccn1)c1ccc2c(c1)OCO2 1339093 ZYULLGORCDNTES-VWLOTQADSA-N 491.975 5.301 0 40 JKAB CC(C)(C)c1ccc(C(=O)Oc2ccc3cc(C(=O)NCCc4ccccc4)c(=O)oc3c2)cc1 1810905 HLHPLLJZEIFPFF-UHFFFAOYSA-N 469.537 5.282 0 40 JKAB CCOc1ccccc1-c1cc(C(=O)Nc2nc(-c3cc(C)ccc3C)c(C)s2)c2ccccc2n1 2111630 MCFHXDZQRXKDAN-UHFFFAOYSA-N 493.632 7.602 0 40 JKAB CCOc1ccc(-c2nc(C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)cc1OC 2117453 JHTJQVVZTLHCEL-UHFFFAOYSA-N 451.526 5.720 0 40 JKAB biogenic O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl 2179285 RVUOMTQNHPMHEJ-UHFFFAOYSA-N 483.804 5.159 0 40 JKAB CCN(CC)c1ccc2cc(-c3nc(-c4cccc(Br)c4)cs3)c(=O)oc2c1 2206728 CAAZQOINOIGUOC-UHFFFAOYSA-N 455.377 6.192 0 40 JKAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(Cc3ccc(F)cc3)C2=S)cc1 2210699 DIDIXZVZKDNBGE-JOCHJYFZSA-N 497.979 5.019 0 40 JKAB Cc1cccc(-n2c(SCCc3ccccc3)nc3sc4c(c3c2=O)CCc2ccccc2-4)c1 2307569 OJEFYGROVYLDLC-UHFFFAOYSA-N 480.658 6.856 0 40 JKAB COc1ccc(-c2cn3c(C(=O)NC4CCCCC4)c(-c4ccccc4)c4c3n2CCCC4)cc1 2404072 MGNNTSSWZIZGGE-UHFFFAOYSA-N 467.613 6.482 0 40 JKAB COc1ccccc1Oc1c(C)oc2cc(OCc3ccc(Cl)cc3Cl)ccc2c1=O 2405880 XDMWHWUMBDKZSZ-UHFFFAOYSA-N 457.309 6.788 0 40 JKAB biogenic Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c1 2625539 KMHVRGHFVODHSH-UHFFFAOYSA-N 458.543 5.011 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1 2633183 FXJYPFSWBZYZML-OAHLLOKOSA-N 492.988 5.117 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccc(N2CCCCC2)cc1 2663646 FJWCNNPOYGLPAX-UHFFFAOYSA-N 484.625 5.166 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2c1Cc1c(ccc3ccccc13)O2)Nc1ccc(F)cc1 2693917 IVGHUGXQYHOVCB-UHFFFAOYSA-N 493.563 6.863 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)NCCC3=CCCCC3)nnc2-c2cccnc2)c(C)c1 3392097 OORFEEXRDFSDII-HXUWFJFHSA-N 461.635 5.433 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(Oc2ccccc2)cc1 3410681 PWASPPBLDVSOFM-JOCHJYFZSA-N 499.430 5.732 0 40 JKAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 3417129 VTUVNERKNFYHBR-UHFFFAOYSA-N 490.009 7.183 0 40 JKAB O=C(Cc1coc2cc3c(cc12)CCC3)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 3436613 QAVWWNQXFQIKTA-NDEPHWFRSA-N 458.485 5.954 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cc(Cl)ccc1Cl 4121924 AWAWTBZZKSFJIQ-UHFFFAOYSA-N 494.831 5.923 0 40 JKAB CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=O)O 4662439 HBRNVJPGPIDHOC-QXAKKESOSA-N 455.576 5.462 0 40 JKAB CCN(CC)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc(-c2ccccc2)cs1 6511313 VGFDRMCREOGIBW-UHFFFAOYSA-N 458.027 5.607 0 40 JKAB O=C(O)c1cc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)ccc1Cl 8443733 CHERTHIULYKQID-KYVQNOJUSA-N 481.935 5.462 0 40 JKAB CCCCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCC(C)CC4)nn3)cc2)cc1 8610200 KEDQRFFAYATDGT-UHFFFAOYSA-N 480.634 5.360 0 40 JKAB aggregator Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc(C(F)(F)F)cc(=O)[nH]4)cc3)sc2c1 8750152 HEROXKZLVOQHOL-UHFFFAOYSA-N 476.505 5.105 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2cccc(C)c2)CC1=O 8755369 QKIBSMGDFGJZJG-HSZRJFAPSA-N 453.586 5.897 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1c1ccccn1 8827464 ZTGKZDQTISHYMF-LJQANCHMSA-N 467.706 5.354 0 40 JKAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C(C)C)cc3)cs2)c1 8850096 YBLACHLDIQXDKF-UHFFFAOYSA-N 482.631 5.137 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)cc4Cl)cc3n2)c(C)c1 8900451 JUKZVDFHTNUSEU-UHFFFAOYSA-N 482.415 6.443 0 40 JKAB CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1 9064605 MAFDUNZDWAUKCD-UHFFFAOYSA-N 473.554 5.516 0 40 JKAB CO[C@H](C(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1Cl)c1ccccc1 9087779 DQSAXYRVTPDFCL-GOTSBHOMSA-N 483.793 6.168 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)Nc3ccc(Cl)cc3)C3CCCCC3)n2)cc1OC 9190825 ANKXOMWYLOHGAZ-UHFFFAOYSA-N 470.957 5.774 0 40 JKAB O=C1S/C(=C/c2ccc(OCCc3ccccc3)cc2)C(=O)N1Cc1ccc(F)cc1Cl 9233263 YVNLCDIZNYEDAM-OEAKJJBVSA-N 467.949 6.337 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2cccc(C)c2)cc1 9307595 NBTJSHKQAJZMMT-UHFFFAOYSA-N 451.979 6.109 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)c1 9328557 PBXSKEPUMWYOJC-UHFFFAOYSA-N 457.770 5.182 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccnn2C2CCCCC2)c1 9335876 GFRXLMIUXPAQBZ-UHFFFAOYSA-N 487.025 5.509 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)/C=C/c1ccc3ccccc3n1)CC2 9465331 IEBLXKKCQFPAKW-ZPIZUECNSA-N 456.567 5.501 0 40 JKAB COc1ccc(OC)c([C@@H](Nc2ccccc2)P(=O)(OC2CCCCC2)OC2CCCCC2)c1 9465582 FQXMCWSMNROTSD-MHZLTWQESA-N 487.577 7.706 0 40 JKAB Cc1oc2cc(OCC(=O)NCCc3cccs3)ccc2c(=O)c1-c1ccc(Cl)cc1 9576287 SBAXZUFSEJOGPM-UHFFFAOYSA-N 453.947 5.221 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@H]1c1ccc(C)cc1 9597528 BAHDZGKSLGLYCT-VWLOTQADSA-N 497.624 5.815 0 40 JKAB Cc1sc2nc(CSc3nnc(-c4cccs4)n3-c3ccccc3)[nH]c(=O)c2c1C 9613570 NVWYZUVAEOLQIH-UHFFFAOYSA-N 451.602 5.203 0 40 JKAB CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nc2scc(-c3cccs3)c2c1=O 9751597 NTZJURLOUZWQMZ-ZIAGYGMSSA-N 487.647 5.704 0 40 JKAB CCc1c(C)sc2nc(SCc3nnc(-c4ccccc4)o3)n(-c3cccc(C)c3)c(=O)c12 9884084 PDOYGJBXCBHUSX-UHFFFAOYSA-N 474.611 5.969 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1-c1nc2ccccc2[nH]1 10219066 YYDNIWYHGJLZCI-UHFFFAOYSA-N 453.951 5.076 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2c1cc(OC(=O)c1cccc(OC)c1)c1ccccc12 11617077 QWBNQHQHPOQZPS-UHFFFAOYSA-N 466.489 6.658 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)s2)cs1)c1ccccc1Oc1ccccc1 11617274 YGIQBUJLIXNART-UHFFFAOYSA-N 457.374 6.679 0 40 JKAB O=S(=O)(N[C@@H]1c2ccccc2[C@@H]2C=CC=C[C@H]12)c1ccc(Br)c2ccccc12 12360201 GCQXMZAEILYAQL-FOMLIJIXSA-N 452.373 5.461 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1cccc(Br)c1 12375515 WFILKPFQTBFNPL-HSZRJFAPSA-N 499.817 5.582 0 40 JKAB Cc1ccccc1CCN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccncc1 12477091 VVVSCCCZLVLITN-MHZLTWQESA-N 475.658 5.256 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2cccc(C(F)(F)F)c2)N2C[C@@H](C)C[C@@H](C)C2)c1C 12485567 YIYHGBBJAPVMAK-PXAQALGRSA-N 490.591 7.296 0 40 JKAB Cc1ccc(NC(=S)N=P(N2CCCCCC2)(N2CCCCCC2)C(C)(C)C)cc1C 12490944 IIAOFHRGYUGPJU-UHFFFAOYSA-N 462.688 7.582 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 12537480 SBUAZDJFWIVJAX-UHFFFAOYSA-N 468.884 5.341 0 40 JKAB O=C(COc1ccc(OCc2ccccc2)cc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 12591113 SGFVJJJFDCSYRV-NDEPHWFRSA-N 477.564 5.621 0 40 JKAB Cc1ccc(S(=O)(=O)NC[C@H](Nc2ccc(Br)c(C)c2)c2ccccc2)cc1 12639509 CXVJXEAANADIIT-QFIPXVFZSA-N 459.409 5.198 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc([C@H](C)CC)cc1 12650496 UTXAEQVNMCLBRF-HXUWFJFHSA-N 498.668 6.821 0 40 JKAB COc1cccc(-n2c(SCc3cn4ccccc4n3)nc3sc4c(c3c2=O)CCCC4)c1 12659270 ULUFNUGBNIQFGO-UHFFFAOYSA-N 474.611 5.275 0 40 JKAB Cc1cc(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c(C)n1CC(F)(F)F 12696156 CHGNJOZBPOFJJW-UHFFFAOYSA-N 463.456 5.128 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1cc(-c2cccnc2)nc2nc(N3CCCC3)sc12 12739284 QDIFOXFBCKTXBQ-UHFFFAOYSA-N 457.603 6.038 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1Cc1ccccc1 12800476 JFMPTGLPGDVRCS-UXHICEINSA-N 471.630 6.021 0 40 JKAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1CC 12807480 ZROJZGNFXAEATB-UHFFFAOYSA-N 480.634 5.132 0 40 JKAB Cc1cc(-c2csc(NC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)n2)c(C)n1C 12926783 RJSNKBLLQQYOOB-QHCPKHFHSA-N 457.555 5.472 0 40 JKAB COc1cc(-c2nnc(SCCCOc3ccc(C(C)(C)C)cc3)o2)cc(OC)c1OC 12997103 QLPJBAGUDASDIV-UHFFFAOYSA-N 458.580 5.621 0 40 JKAB O=C(c1ccccc1)c1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccnc3ncnn23)cc1 13001276 PZEPLIIJKWSRIX-UHFFFAOYSA-N 469.888 5.053 0 40 JKAB O=C(CN1CCN(c2ccccc2Cl)CC1)Nc1ccccc1Sc1ccc(Cl)cc1 13056398 BFSNFBDXQBRBAN-UHFFFAOYSA-N 472.441 5.905 0 40 JKAB COc1ccccc1[C@H](CNC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCCC1 13097630 KPWBLDHDXHEACS-MHZLTWQESA-N 466.585 5.115 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(C)n2Cc2ccccc2)cc1 13138137 KJROCPVJCVDQPD-SANMLTNESA-N 497.624 5.113 0 40 JKAB O=C(NCc1ccc(F)cc1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 13145743 CDEIDUMNXYOBFL-UHFFFAOYSA-N 474.557 5.151 0 40 JKAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(NCc2ccco2)s1 13164688 CURNDNFCFVNYTM-UHFFFAOYSA-N 474.995 5.407 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 13498364 LLZVBEAOQOZOKR-SANMLTNESA-N 460.599 5.327 0 40 JKAB Cc1ccc2cc(CN(C3CCCC3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1C 13499165 CTOCVLZYAAZHJA-NDEPHWFRSA-N 498.675 5.516 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc12 13499175 AYZMBWUBDQSWBM-NDEPHWFRSA-N 498.675 5.689 0 40 JKAB Cc1ccc(CN(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2Cl)cc1 13502087 SRSNSUIZQHAYPL-AREMUKBSSA-N 476.020 5.876 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)N2CCc3ccccc32)cc1 13673421 UCWQATUYASDGMT-UHFFFAOYSA-N 475.397 5.163 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13680097 PGZDGSOPLINCHD-SFHVURJKSA-N 483.461 5.606 0 40 JKAB CCOc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)cc1 13688086 DTKGPBPWAHAFKZ-UHFFFAOYSA-N 468.597 6.380 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(OC(F)(F)F)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 13803842 ZYRXTCLITDHOAN-QHAWAJNXSA-N 488.849 5.290 0 40 JKAB COc1ccc(C(=O)n2nc(NCc3cccc(Cl)c3)nc2NCc2cccc(Cl)c2)cc1 14010666 VXSUMHGRKGSZCR-UHFFFAOYSA-N 482.371 5.506 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](Sc1nnc(C2CC2)n1C1CC1)c1ccccc1 14166420 SYCLUBGFYVQYHO-IBGZPJMESA-N 492.954 6.635 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1 14270657 ODOSUAXPABFEKX-LFIBNONCSA-N 455.583 5.822 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 14272110 PURIGBCQZMLMIY-JLHYYAGUSA-N 455.901 6.764 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(F)c(Cl)c1 14272903 WPKKWWRHGCIRGG-GORDUTHDSA-N 463.528 5.665 0 40 JKAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14273140 TWSSNDQRGQEFIB-UHFFFAOYSA-N 451.737 5.996 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)ccc3O)nc2c1 14275185 GSFZZOMPOFZEFD-UHFFFAOYSA-N 475.570 5.677 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)c1 15906775 CAHOWNPGUUDXQL-LDCALFFHSA-N 480.674 5.502 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 16194592 ZKPXDJRLZFVCIJ-CMDGGOBGSA-N 455.366 6.931 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@H](c2ccc(OC)cc2)c2nccn2C)cc1 16476461 NSZYZVJNYQTGKW-GDLZYMKVSA-N 494.595 5.424 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc(O)cc(-c4ccc(OC)cc4)n3)c(C)o2)cc1OC 16840816 JBIDLMAULNJXFT-UHFFFAOYSA-N 479.558 5.521 0 40 JKAB COc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)=O)C3)cc1 16890376 RIYAPNBJEJRGPY-UHFFFAOYSA-N 463.584 5.190 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2c[nH]c3ccccc23)cc1 16955006 AVTZTZZTPHWVIZ-UHFFFAOYSA-N 473.533 5.294 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1 17121237 YSIIALMVVCQYSY-UHFFFAOYSA-N 475.020 5.197 0 40 JKAB Cc1cccc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c12 19236497 FSGMXJQPRRSAIU-HHHXNRCGSA-N 496.615 5.058 0 40 JKAB aggregator Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(Cl)c2)c(C)c1 20004526 BEZMNRJHXIMQLU-HSZRJFAPSA-N 471.022 5.102 0 40 JKAB Cc1ccccc1[C@H](NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1 20485555 MEBUCGPXEMIIHT-MUUNZHRXSA-N 470.594 5.343 0 40 JKAB C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 20572268 GWAVXUOTAOLMAJ-OAHLLOKOSA-N 490.025 5.818 0 40 JKAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 22429865 ZNEBXTSBZXJHCA-INIZCTEOSA-N 493.412 5.075 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)cc1 22705297 HUSMSEILQDKJRA-HNNXBMFYSA-N 469.368 7.333 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cccc3ccccc23)cc1 22714269 QYULERDVXYYJJO-UHFFFAOYSA-N 478.375 7.170 0 40 JKAB CCSc1ccccc1C(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1 23080903 MURCYQFYMNJRHH-UHFFFAOYSA-N 489.018 5.360 0 40 JKAB CCOc1ccc(NC(=O)CN(C)C(=O)c2oc3ccc(Br)cc3c2C)cc1OCC 23532677 AXEDFXRQATUZHA-UHFFFAOYSA-N 489.366 5.012 0 40 JKAB CC(=O)Nc1ccc(C)c(S(=O)(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c1 24762469 SHDPMXBHPCOMTM-QFIPXVFZSA-N 482.005 5.199 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(C)cc3)on2)cc1 27662617 DXNTYABPPQYTCD-UHFFFAOYSA-N 467.481 5.909 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3ccccc3OC)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209305 AFHIAIZNUJTKEP-UHFFFAOYSA-N 494.638 6.076 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 30757036 MUOURQDHRLGXKE-UHFFFAOYSA-N 456.995 6.044 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OC 33349386 LXRZGTZYDAVSCC-RQZCQDPDSA-N 468.756 5.751 0 40 JKAB CCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(O)=NC2=S)cc1 33881981 GRHWSQSNSTYASY-HMAPJEAMSA-N 474.542 5.236 0 40 JKAB C[C@H]1[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H](C)C1(O)Cc1ccccc1Cl 36123800 DOEPBBBBSKBRKS-FTYXXKCGSA-N 474.859 7.278 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(C)c(C)c3)no2)cc1 38651842 HJYMATRNIREAQD-UHFFFAOYSA-N 469.588 5.306 0 40 JKAB CCN(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(=O)(=O)c1ccc2ccccc2c1 39985984 ZVRNBOVWBCTSFO-UHFFFAOYSA-N 470.900 5.161 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1cccc(C(F)(F)F)c1)N1CCc2ccccc21 44087684 YUQXFKOACGUCGL-UHFFFAOYSA-N 479.527 6.240 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 44886495 DWGFGUFXYFRRJF-UHFFFAOYSA-N 476.985 5.660 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccc(OC)cc1 44949984 RVZTYTHSXWNDOP-HSZRJFAPSA-N 466.603 5.302 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3c(C)cccc3Cl)nc3ccsc3c2=O)c1 57488330 NUZCZCRRTDBOJN-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1 57489092 AEIDKVQDWBUVEB-UHFFFAOYSA-N 455.630 5.110 0 40 JKAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1ccccc1Cl 57522950 OUIFIKACRUEPHS-UHFFFAOYSA-N 450.951 5.111 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 59294529 XDZWFENFTKQBBY-SAPNQHFASA-N 490.946 8.213 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(C)c(Cl)c4)nccn3n2)cc1 67290294 KHQOWFXJJBHRPQ-UHFFFAOYSA-N 452.967 5.488 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCC1CCN(c2nc3ccccc3o2)CC1 70932383 YTKUOYSACNCOMJ-UHFFFAOYSA-N 450.926 5.091 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(N(C(=O)OC(C)(C)C)C3CCCCC3)nc2)cc1 72215691 BOHRFQHRPBWUOB-XMMPIXPASA-N 499.677 5.990 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@H]1CCCCN1C(=O)c1ccccc1)C1CCCCC1 72215779 NSWNCLVGJZOZPV-XMMPIXPASA-N 463.622 6.523 0 40 JKAB Cc1ccc(-c2c(C3=NN(C(=O)C(C)C)[C@@H](c4ccccc4C)C3)c(=O)[nH]c3ccccc23)cc1 78996529 LDSIGFPYPQWVGM-AREMUKBSSA-N 463.581 6.146 0 40 JKAB CSc1ccc(Cl)c(C(=O)N2CCN([C@@H](c3ccccc3)c3cc(C)ccc3C)CC2)c1 96183742 XPUGUXJEAPHVJJ-SANMLTNESA-N 465.062 6.226 0 40 JKAB C[C@@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)OCC(=O)N3C[C@@H](C)O[C@H](C)C3)c2C1 96398504 IUNYWLBEPKSFKE-UBAFWKTHSA-N 484.596 5.150 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 96398776 CJNZTWBLRZZOGU-OJZLATTGSA-N 484.646 7.165 0 40 JKAB C[C@@H](NC(=O)c1cccc(Cl)c1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 101714793 BOGQLHZBWRYBOS-HXOBKFHXSA-N 458.002 5.222 0 40 JKAB CCCCc1ccc(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)cc1 103004739 UYKCJNTXHHGXNH-JJIBRWJFSA-N 464.487 6.688 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 103031965 FHQORNPWKGNRHM-XEZZBHEQSA-N 488.653 5.560 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 123271296 MYTBRYDTPUQNOA-ZMZQQVQVSA-N 458.727 7.032 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)o2)cc1C 216032223 VKGCUZLFRNQQOA-UHFFFAOYSA-N 462.369 5.067 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 222476382 SCSKQCVAAVBTGD-SANMLTNESA-N 479.020 5.194 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 222902925 CJNJLYHSIGUYKX-JOCHJYFZSA-N 491.495 5.057 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C)C(=O)NCc2ccc(Cl)cc2Cl)cc1 222992839 ADKKGLDJPKMQQJ-IBGZPJMESA-N 499.438 5.668 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 223032896 NKEBIDCRNVQPJY-JKSUJKDBSA-N 485.452 5.698 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)CCCC2 223042716 ODCZLEVCZDUNHS-HHHXNRCGSA-N 494.632 5.476 0 40 JKAB COc1ccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 223063014 HFZCMGMQNDADRU-MRXNPFEDSA-N 497.488 5.567 0 40 JKAB O=C(NCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223205639 KKHWIYJVBUCOGM-LJAQVGFWSA-N 480.583 5.325 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1C(C)C 223300918 ICKRIJPVHUYLBQ-HXUWFJFHSA-N 480.630 5.727 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223361415 DOTPYABATQTDFW-LJAQVGFWSA-N 483.011 5.969 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 223371452 VHPWAWAOYJJXGA-SQHAQQRYSA-N 472.629 5.237 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1C 223480370 LRZGMXVLKIVAPX-HZPDHXFCSA-N 490.975 5.316 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccncc1 223511345 GFUIGRNUZLEZID-DHIUTWEWSA-N 479.030 6.047 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 223776413 DQEPUISIDVKGFF-ZEQRLZLVSA-N 496.419 6.834 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223789888 FDBBCLNZRJHARO-FTJBHMTQSA-N 472.614 5.717 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 224108076 SRZOBUIKFJSWLJ-GOSISDBHSA-N 459.428 5.022 0 40 JKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224123184 SLYSNPKUKCPTBN-GDLZYMKVSA-N 499.035 6.618 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 224215995 NWQHSOPWJJPRMS-DNQXCXABSA-N 455.539 5.525 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 224412950 CMUWHAJDGIPTRM-XZOQPEGZSA-N 484.383 6.965 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 224522082 VEORGBUHAOSFOY-VWLOTQADSA-N 497.466 6.091 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1cc(C)cc(C)c1 224533395 WXMRCVPTZXGZLS-UHFFFAOYSA-N 477.910 7.206 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224540142 VFAJOZFUERXNHI-CLJLJLNGSA-N 469.614 5.124 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 224590600 FMDYRJXKSDBAIO-JOCHJYFZSA-N 463.043 5.164 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224593618 NCIIQCHWOLDHGK-AREMUKBSSA-N 480.649 5.238 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccn3C(C)C)cc2)cc1 224712043 HDZOWUOYKLILDL-KAYWLYCHSA-N 468.626 6.742 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 224789065 SYOFDMSQAHFLIQ-HHHXNRCGSA-N 475.032 5.581 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224800582 DXBBSYUGTJAEPO-JOCHJYFZSA-N 499.866 5.914 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224837274 UNXFGWROKKRXCN-LJAQVGFWSA-N 468.641 5.545 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)c1 224849690 NJHOYZBTFKYVQF-KAYWLYCHSA-N 484.625 5.683 0 40 JKAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3c(C)cccc3C(C)C)S(C)(=O)=O)cc2)c1 224859418 GSUNBNLXHNFXHX-UHFFFAOYSA-N 494.657 5.202 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 224914700 BPCJIECWVIOIRF-QGZVFWFLSA-N 467.462 5.728 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cccc(Br)c3)o2)c(OC)c1 224932592 WJUYNANCAUWSCJ-UHFFFAOYSA-N 479.330 6.041 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1Cl 224952886 XRRHDYPRGJYNSB-BJKOFHAPSA-N 495.435 6.365 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)cc1Cl 224968089 PQGVRBDWTZAXJA-CLJLJLNGSA-N 489.044 6.328 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c(Cl)c1 224998106 NYWDOEYYKOSOBJ-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB Cc1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)c(I)c1 225014751 GWYXUJBIMROEFW-UHFFFAOYSA-N 480.198 5.570 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 225178519 DGWZSVUACUKRRL-SANMLTNESA-N 485.068 6.064 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225239894 KUSYCGMVPFVNCH-SSEXGKCCSA-N 482.668 6.017 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCSCc3ccccc3C)cc2)S(C)(=O)=O)c1 225407450 XUUVSLKLKDPCJK-UHFFFAOYSA-N 496.698 5.241 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 225530024 NYEGICNZIILZND-WZONZLPQSA-N 479.061 5.743 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 225530052 NYEGICNZIILZND-FDDCHVKYSA-N 479.061 5.743 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1Br 225588274 CBDHTUFQOLXTAA-KRWDZBQOSA-N 493.417 5.032 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 225724801 XFMIXMPOLZWJLU-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225757141 JPXJLZFPJIEHPP-GDLZYMKVSA-N 486.656 5.349 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225761124 JOCKJSDDQHYIBV-NDEPHWFRSA-N 488.697 5.808 0 40 JKAB CN(c1ccc2sc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)cc2c1)S(C)(=O)=O 225852336 DFEYKZJTDMYYHB-UHFFFAOYSA-N 487.002 5.995 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCCCCC3)n2)cc1 225944536 XDCBIVYEXMBDME-UHFFFAOYSA-N 452.672 5.032 0 40 JKAB C[C@@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981790 XOLWTSNJXQIRLQ-MRXNPFEDSA-N 478.493 5.961 0 40 JKAB C[C@@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225984495 IORHYBHJQWEYGX-GOSISDBHSA-N 458.075 5.697 0 40 JKAB CC(C)CN1C(=O)C2(CCN(C(=O)c3nccc4ccccc34)CC2)C[C@@H]1Cc1cccc(F)c1 257307862 TUKQGLPSIDOMAY-DEOSSOPVSA-N 473.592 5.096 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408592291 JVMAVQNJBDLZAY-HXUWFJFHSA-N 497.831 5.484 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1 408606306 IGCADKRNUXFBRH-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB Cc1ccc(C(=O)O)cc1-c1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)o1 408634600 SFWZMCJLCRIYCF-ODLFYWEKSA-N 481.917 5.610 0 40 JKAB CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408646644 TZNSGOWWWZNVSD-GOSISDBHSA-N 479.374 5.795 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc3ccccc3c2)nc1-c1ccc(F)cc1 408697698 LEGMALVFSMLLDJ-UHFFFAOYSA-N 456.908 6.441 0 40 JKAB O=C1N/C(=C\c2cc(Br)c(Br)o2)C(=O)N1Cc1ccc(Cl)cc1Cl 408952162 KRRXQKKLSQMTCZ-XGICHPGQSA-N 494.954 5.204 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 409020313 NUXHKALNEOHCJC-YQCVNYCESA-N 496.426 7.016 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 409027928 GJBYLSYUKFEEEO-HHHXNRCGSA-N 476.667 5.432 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccc(F)cc1 409058032 RSEZVOWMRPSJLD-UCQKPKSFSA-N 483.948 6.698 0 40 JKAB O=C(Nc1nc(-c2cccs2)c(-c2ccccc2)s1)C(c1ccccc1)c1ccccc1 409059187 VCCKDZQKRZDZHP-UHFFFAOYSA-N 452.604 7.309 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1c1cccc(Cl)c1 409072716 KPUNTKVSKZITOB-RGVLZGJSSA-N 473.743 6.323 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(Cl)cc1 409108337 WFIQJQVTUOMPSK-CIAFOILYSA-N 483.351 6.068 0 40 JKAB CC1(C)OC(=O)C([C@H](c2ccccc2OCc2ccccc2)c2c[nH]c3ccccc23)C(=O)O1 409135022 QTHJAOBLCDOQHK-XMMPIXPASA-N 455.510 5.331 0 40 JKAB Cc1ccc(OCCn2cc(/C=C3\SC(=O)NC3=O)c3cc(Br)ccc32)cc1C 409138918 JWGYPFGWHFNPHT-JMIUGGIZSA-N 471.376 5.424 0 40 JKAB Cc1c(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c2ccccc2n1Cc1ccccc1Cl 409140016 POTVVFGGXDPHFH-MFKUBSTISA-N 479.045 7.268 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)c(Br)cc1OC 409145634 OZNRKHHIISAXFK-KRWDZBQOSA-N 470.772 5.321 0 40 JKAB Cc1ccc(NC(=O)CSc2n[nH]c([C@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)cc1 409164929 PUDXFAPWWYFVBF-LJQANCHMSA-N 492.432 5.278 0 40 JKAB COc1cc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c(Cl)cc1C(=O)OCC(=O)C(C)(C)C 409184111 WVHGPCGMBDTHSB-UHFFFAOYSA-N 498.746 5.228 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O 409200105 GWHKPIZOQXEPIU-LZYBPNLTSA-N 454.331 5.489 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(COc2c(C)cccc2C)n1C 409360599 BCTWZZPQPYWWEC-UHFFFAOYSA-N 489.439 5.121 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2c(C)cccc2C)c1 409376344 XHTMPMLUBNSDDO-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCc3ccccc3Cl)CC2)C(=O)N1 643571263 BKJDGJOIFOUBDO-OAQYLSRUSA-N 483.052 5.192 0 40 JKAB CCN1CCCCCCN(C(=O)CCCn2ccnc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582947 UJHNXVIUICAAKH-DEOSSOPVSA-N 482.669 5.022 0 40 JKAB NC(=O)c1cccc(-c2cccc([C@@H]3CCCN(C(=O)C4(c5ccccc5)CCCC4)C3)n2)c1 2037845479 FGGFRXLHQMJVTL-HSZRJFAPSA-N 453.586 5.066 0 40 JKAB O=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C(F)(F)F)oc2c1)N1CCOCC1 631363 SMEGFTQNZOCDBI-UHFFFAOYSA-N 498.251 5.072 0 40 JKAB biogenic O=C(CSc1nnc(-c2cccnc2)n1CCc1ccccc1)Nc1cccc(C(F)(F)F)c1 650974 ARUOYFIETUMJRL-UHFFFAOYSA-N 483.519 5.332 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 863498 OVGXHHVRYLUKLD-UHFFFAOYSA-N 456.951 5.700 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3cccc(C)c3)cc2c1 884938 ARAMFNIYBDDTMR-UHFFFAOYSA-N 485.609 5.527 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Cl)c1C 916148 QLDZUAHLHJYEQF-UHFFFAOYSA-N 466.994 5.723 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(O)c2)n2nc(-c3ccc(Cl)cc3)nc2N1 940781 MMGWPARJOIOQPP-JOCHJYFZSA-N 457.921 5.232 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 982840 VPGUGGOOODLEEA-DEOSSOPVSA-N 481.415 5.518 0 40 JKAB COc1cc(OC)cc(C(=O)N(Cc2ccccc2Cl)Cc2cc3ccc(C)cc3[nH]c2=O)c1 1358601 DQZPUDLTXITPFH-UHFFFAOYSA-N 476.960 5.350 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1cccs1 1412555 VNMPHFUFOCOWLY-UHFFFAOYSA-N 463.971 6.490 0 40 JKAB O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)N1CCCC[C@@H]1c1cccnc1 1423806 QSPFBKPJDCLWIU-OAHLLOKOSA-N 491.926 5.892 0 40 JKAB CC(C)OC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1 1771754 GCEJEHZLKVCJGQ-OAHLLOKOSA-N 486.442 6.476 0 40 JKAB Cc1cc(OC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc(C)c1Cl 1831544 BEESLVVTPIEVAD-UHFFFAOYSA-N 466.762 7.154 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cccc(Br)c1 2053062 VGZDVWKEIKYWPE-UHFFFAOYSA-N 472.136 6.272 0 40 JKAB O=C1[C@H](Oc2ccccc2)[C@@]2(c3ccccc3)C[C@@H](c3ccc(Cl)cc3)Sc3ccccc3N12 2057601 OJMYGGYEMBZQRP-YCVJPRETSA-N 484.020 7.267 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1Cc1ccc(Cl)cc1 2094431 FVTHLJDYOKXTBC-FTJBHMTQSA-N 483.999 5.291 0 40 JKAB biogenic CCCCOc1ccccc1[C@@H]1Oc2nc(SCC)nnc2-c2ccccc2N1C(=O)CC 2113928 PVOUNMOULARDOV-DEOSSOPVSA-N 464.591 5.664 0 40 JKAB COc1cc(-c2nc(C(=O)NCCc3cccc(F)c3)cc3c2[nH]c2ccccc23)cc(OC)c1OC 2158857 AHQSWDOHCUKGRY-UHFFFAOYSA-N 499.542 5.521 0 40 JKAB biogenic CCCC(=O)N(c1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2)c(CC)s1 2170755 CCSJJVIYKZMEEU-UHFFFAOYSA-N 463.828 7.253 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccccc2)cc1 2212155 UWNYWGCAQCQIME-UHFFFAOYSA-N 472.614 5.811 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 2228727 DCDONOAJDKVOAD-NVXWUHKLSA-N 489.712 6.756 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(F)cc4)Oc4ccccc43)[C@@H](c3ccc(C)cc3)N2N1 2254924 ZFFREYFSEAERPK-RPWUZVMVSA-N 456.546 5.629 0 40 JKAB CC(C)c1ccc([C@H]2CC(=O)c3cnc(NC(=O)c4ccc(-c5ccccc5)cc4)nc3C2)cc1 2407340 KQBSHVIKBZNSGO-RUZDIDTESA-N 461.565 6.432 0 40 JKAB Cc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2412890 QJWBUKRKJZOUTP-UHFFFAOYSA-N 473.385 5.658 0 40 JKAB O=C(CSc1nnc(Nc2ccc(SC(F)F)cc2)s1)Nc1ccccc1Cl 2628466 KXBHWIZPZUSSSK-UHFFFAOYSA-N 458.968 5.981 0 40 JKAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(SCC(=O)c3ccccc3)o2)cc1 2721694 VOWIVNVONRGASS-UHFFFAOYSA-N 467.543 5.597 0 40 JKAB CCCc1ccc(OCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OC)c(Br)c1 2889810 UGIJMEGDRSTMNP-UHFFFAOYSA-N 488.403 5.934 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3012195 QZPJHFYCEAXUKR-KDOFPFPSSA-N 499.276 5.831 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OCC)C1c1ccc(Br)cc1 3127812 MRCSQVFGYVBEMI-UHFFFAOYSA-N 498.417 6.036 0 40 JKAB C[C@@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1 3132985 RFXTYHAOPICHOT-OAHLLOKOSA-N 492.419 6.306 0 40 JKAB O=C1/C(=C/Nc2cccc(C(F)(F)F)c2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 3223464 ZBUDJQQOEHPNJW-DEDYPNTBSA-N 476.376 6.364 0 40 JKAB O=C(COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)NCC1CCCCC1 3247066 KMWSPYPTFSSOGY-UHFFFAOYSA-N 481.390 5.518 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3cc(C)c(C)cc3C)nnc2-c2c[nH]c3ccccc23)c1 3360662 ADUSDTXXPAGFEM-UHFFFAOYSA-N 466.610 6.624 0 40 JKAB CC(=O)c1ccccc1OCCSc1nc2sc(C)c(C)c2c(=O)n1-c1cccc(C)c1C 3447565 SUSZGJDEEBCKQA-UHFFFAOYSA-N 478.639 6.055 0 40 JKAB CCCCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 3655672 CNDRDIHAYFLHLD-RUZDIDTESA-N 462.590 5.086 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCCC2(CCCCC2)C1 6149413 VSPOQPFZEXKGSX-DEOSSOPVSA-N 476.669 5.412 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)cc1 8440047 QPGKDNHTQIGWQF-UHFFFAOYSA-N 462.040 6.695 0 40 JKAB CCOc1ccc([C@H](C)NCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 8454425 MUDYPGFXLOFQAH-AWEZNQCLSA-N 460.397 5.261 0 40 JKAB CCc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(F)cc2)cc1 8591674 XVORQWBRRMQUOZ-DEOSSOPVSA-N 459.521 5.063 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccccc2)c2ccccc21)Nc1ccc(Cl)c(C(F)(F)F)c1 8608983 PXWVWYOUFQEBRD-UHFFFAOYSA-N 457.839 5.374 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)c2oc3ccc(Cl)cc3c2C)cc1OCCC 8612515 ZAXNFOMQNMHXFS-UHFFFAOYSA-N 469.925 6.275 0 40 JKAB O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 8721901 QOKHMAFDTSBJDQ-UHFFFAOYSA-N 463.453 6.773 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC[C@H](C)C2 8815583 XCERDEOBBJHGLF-AWEZNQCLSA-N 464.612 6.419 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@@H]2c2ccc(C)cc2)cc1 8845514 MXKRVPGCHPVVLG-MHZLTWQESA-N 467.569 5.504 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ccccc1-c1ccccc1 8862145 JDCANRSYUZTLPJ-KRWDZBQOSA-N 460.628 6.052 0 40 JKAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1c1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1 9033345 CYOWYABXOAPZND-INIZCTEOSA-N 487.384 5.323 0 40 JKAB biogenic Cc1oc2cc(OCC(=O)N[C@@H](C)CCc3ccco3)ccc2c(=O)c1-c1ccc(Cl)cc1 9054149 RBNJDLRBESKUSG-INIZCTEOSA-N 465.933 5.531 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)c(Cl)c1 9101424 HCUDNQXAQKZPHM-OAHLLOKOSA-N 478.449 5.544 0 40 JKAB Cc1cc(O)c(-c2[nH]nc3c2[C@H](c2ccc(C(C)C)cc2)N(Cc2cccnc2)C3=O)cc1Cl 9124348 IASRORZCQQNLGF-SANMLTNESA-N 472.976 6.008 0 40 JKAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)NCCSCc4ccccc4)o3)cc2C1 9124796 RWSXNIMPXOQDRU-HNNXBMFYSA-N 459.662 5.065 0 40 JKAB COc1ccc(OC)c([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)c1 9187513 GBWRRKDOFDEQDJ-JOCHJYFZSA-N 470.506 5.170 0 40 JKAB Cc1cccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@@H]4c2ccco2)c1 9242908 SYAJDWHOYOGCKT-QFIPXVFZSA-N 460.497 5.473 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 9282771 SEXSNDLCYBAUBR-NDEPHWFRSA-N 496.607 6.822 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc(-c3ccccc3F)n2C2CC2)c2ccccc2)c1 9464728 JFSBNAYUJHVSOQ-XMMPIXPASA-N 486.572 6.094 0 40 JKAB COc1ccc(C)cc1-n1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(Cl)s3)nnc12 9467394 WIVVHCBBODQLKL-UHFFFAOYSA-N 497.001 5.040 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccc(C)cc2)cc1Cl 9599379 UCQGFZKVPWQOTB-UHFFFAOYSA-N 456.011 5.891 0 40 JKAB Cc1ccccc1NC(=O)[C@H](C)Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(F)cc1F 9622692 LSXCWGLXPOVISZ-AWEZNQCLSA-N 485.943 5.745 0 40 JKAB COCCn1c(SCC(=O)Nc2nc3c(C)cc(C)cc3s2)nnc1-c1ccc(Cl)cc1 9797775 VEMDCEYNRRDQNX-UHFFFAOYSA-N 488.038 5.202 0 40 JKAB Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3c(-c4ccccc4Cl)noc3C)co2)n1 9829315 CHGJMGLZZWWVBP-UHFFFAOYSA-N 483.933 5.175 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccc(C)c(C)c1 9856071 RWGZEYKEUBATHM-UHFFFAOYSA-N 482.580 5.449 0 40 JKAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2O)cc1 11866331 OLEQIVAKJZLJEA-UHFFFAOYSA-N 468.340 5.993 0 40 JKAB biogenic Cc1c(C(=O)Nc2nonc2-c2ccc(OC(C)C)cc2)oc2ccc(Br)cc12 11913975 BWDGPXWEGLPFFV-UHFFFAOYSA-N 456.296 5.593 0 40 JKAB COc1cc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4)=NN32)ccc1OCc1ccccc1 12194278 YRYPIJVPNQFBLM-HVNZXBJASA-N 492.575 6.525 0 40 JKAB Cc1cc(NC(=O)c2ccccc2C(F)(F)F)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1 12442338 HZWSOLFMYBIJKR-UHFFFAOYSA-N 472.448 5.304 0 40 JKAB COc1ccc(CCN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1OC 12478296 DVJZNTMRSPYLMJ-MHZLTWQESA-N 490.600 5.172 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)c1C 12542507 JQJCIIRZRNAXKP-HXUWFJFHSA-N 461.631 5.880 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1)C(=O)N1[C@H](C)CCC[C@H]1C 12600719 DNHXEOSGRONDBD-NJDAHSKKSA-N 482.738 7.018 0 40 JKAB CCOc1cc(C(=O)OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc(OCC)c1OCC 12660210 OZGBXBNVLVPUBY-UHFFFAOYSA-N 493.556 5.257 0 40 JKAB Cc1nc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(Cl)cc4)c3)ccc2o1 12730423 JUWPFMRRVLXFNF-UHFFFAOYSA-N 476.341 5.496 0 40 JKAB COc1ccc(-c2noc(CCCCCNC(=O)C3(c4ccc(Br)cc4)CC3)n2)cc1 12762668 MDGQVUBZVNDBDG-UHFFFAOYSA-N 484.394 5.069 0 40 JKAB O=C(CSC1=Nc2ccccc2[C@H]2CC=NN12)NCCC(c1ccccc1)c1ccccc1 12768490 GNUTUTRINLKMQY-RUZDIDTESA-N 454.599 5.492 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1-c1ccccc1OC 12799020 FBWGMZWULTVUSJ-UHFFFAOYSA-N 458.587 5.295 0 40 JKAB COc1ccc([C@H]2CCCN2Cn2nc(-c3cc(Cl)ccc3OC)[nH]c2=S)c(OC)c1 12813548 DFTMJJQSTMFNPA-GOSISDBHSA-N 460.987 5.081 0 40 JKAB Cc1ccc([C@@H](NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c2ccccc2)cc1 12814658 DURZTUUTNLSGGS-VWLOTQADSA-N 489.666 5.311 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccs1 12989976 JWHMXUIXEKDSAG-RUZDIDTESA-N 487.021 5.322 0 40 JKAB Cc1cc(C)n(-c2ccc(Nc3ccc(NC(=O)c4ccccc4Br)cc3)nn2)n1 13009840 FCCNQFOKIZIYJI-UHFFFAOYSA-N 463.339 5.038 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(Nc2nc(-c3ccccc3)c3cc(C)ccc3n2)cc1 13027696 OIDORSVUQHRDGO-UHFFFAOYSA-N 460.537 6.610 0 40 JKAB C[C@H]1CCCCN1C(=O)CSc1nc(CCc2ccccc2)nc2sc3c(c12)CCCC3 13027862 GEQMLHGHZOEKNA-SFHVURJKSA-N 465.688 5.848 0 40 JKAB CC(C)c1ccc(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)cc1 13038217 MMGYONSXXVPOMT-UHFFFAOYSA-N 465.546 5.720 0 40 JKAB C[C@H](NC(=O)[C@H](C)N(C)CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(Cl)cc1Cl 13038927 VDDYLRUNGGRQOB-RYUDHWBXSA-N 477.219 5.436 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(C)n1C[C@@H]1CCCO1 13113176 NWSAWGNGOOXJEJ-IBGZPJMESA-N 475.618 5.334 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(COc2ccccc2Cl)n1C)c1ccc2ccccc2c1 13117485 YRQNNSIRIKJNCJ-MRXNPFEDSA-N 466.994 5.170 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1nnc(-c2ccccc2)o1 13117724 HHWMFDZYNXYPPJ-CQSZACIVSA-N 453.955 5.749 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494688 JIMNPCKYRGEVRL-AREMUKBSSA-N 484.648 5.790 0 40 JKAB C[C@@H](C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 13670045 VBYYZUVHCQBFGH-RTWAWAEBSA-N 494.657 5.808 0 40 JKAB CCOc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 13674324 DVMHFRLXIKXHGB-UHFFFAOYSA-N 472.994 5.086 0 40 JKAB O=C(NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2)c1cccc(OCc2ccccc2)c1 14269495 HCHAGDPAZLMWEJ-UHFFFAOYSA-N 450.563 5.964 0 40 JKAB CC(C)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 14270092 YXIPTGARUZXFRG-CSKARUKUSA-N 459.398 6.903 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccccc1OC(F)F 14275952 HVURJLYLUHVCCP-JXMROGBWSA-N 483.323 6.381 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 14276244 FIDIAYWIVMRLHE-UHFFFAOYSA-N 490.412 6.427 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)c1Cl 14278120 XTOYNMXKNWVVPD-UHFFFAOYSA-N 484.619 7.198 0 40 JKAB CC1(C)CC(=O)C2(Cc3c(ccc4ccccc34)N(Cc3ccc(-c4ccccc4)cc3)C2)C(=O)C1 15024478 GWOUNTGPZYILQL-UHFFFAOYSA-N 473.616 7.014 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)cs2)c1 15545401 URAHVOUCEGHUMT-GOSISDBHSA-N 470.645 5.610 0 40 JKAB C[C@@]12C[C@@H](NC(=S)N1c1ccc(Oc3ccccc3)cc1)c1cc(Br)ccc1O2 15861359 YADSWMDZHSSYQR-NFBKMPQASA-N 467.388 6.176 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 15946772 YKDBHHNPDKPYMP-LJQANCHMSA-N 497.705 5.975 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)N4CC[C@]5(O)CCCC[C@H]5[C@@H]4c4ccccc4)c(C)c3cc2c1C 15954197 WMNMVTJBERCIRD-ZITMISKDSA-N 499.607 5.902 0 40 JKAB biogenic O=C(OCC(=O)c1c[nH]c2ccccc12)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2 16044833 CRNNRWVMHYTFEX-SAPNQHFASA-N 464.546 6.304 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(I)cc3)nc2c1)C(Cl)(Cl)Cl 16157636 PXWPHAMOMUIQEO-UHFFFAOYSA-N 481.504 5.408 0 40 JKAB CCOc1ccc(C(=O)NC(=S)N(c2ccccc2)c2ccccc2)cc1Br 16692124 ARVNCDNGPGXQRL-UHFFFAOYSA-N 455.377 5.701 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nn(CC(=O)c3ccc(Br)cc3)c2=S)cc1 16769142 TXNGVXIDRHABFI-UHFFFAOYSA-N 494.414 5.936 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C)c(C)c2)cc1 19947089 QJZRUHUJDIJLEI-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCc1cccc(CC)c1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 20004815 CZZHDCSHAKJRFU-VWLOTQADSA-N 478.658 5.265 0 40 JKAB C[C@@H](Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3)c1ccccc1 20463464 FKTHIWSAIDIXFJ-MRXNPFEDSA-N 475.618 5.101 0 40 JKAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1Cl 20573817 LYRRKPSDMUDSJX-XMMPIXPASA-N 452.938 5.267 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1cccc2c(Br)cccc12 20611577 YFZMVJWYUXDHLI-UHFFFAOYSA-N 490.195 5.454 0 40 JKAB COc1ccc2c(c1)c(C(=O)CN1CCN(C(c3ccccc3)c3ccccc3)CC1)c(C)n2C 20791347 GISKHJVXBIWJOA-UHFFFAOYSA-N 467.613 5.085 0 40 JKAB Clc1ccc(-c2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c3ccccc3n2)cc1 20828458 SLZCDZJWHFZPCN-UHFFFAOYSA-N 491.038 6.862 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)c3)oc2cc1C 21578761 AJDFZUNDPSOXOY-UHFFFAOYSA-N 456.929 7.586 0 40 JKAB O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 21706978 WOOWEWRITOYCCZ-UHFFFAOYSA-N 451.901 5.445 0 40 JKAB COc1cc(CNC(C)(C)CC(C)(C)C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22076285 FNNFFGPSUHRSSP-UHFFFAOYSA-N 458.857 7.539 0 40 JKAB S=c1[nH]nc(-c2ccccc2)n1NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1 22110223 SIKYDDRIVODDDC-UHFFFAOYSA-N 457.386 6.237 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 22521762 OIIKURTXVOOXSX-VWLOTQADSA-N 460.555 5.437 0 40 JKAB O=C(OCc1ccc(-c2cccc(Cl)c2Cl)o1)c1ccccc1I 22708959 NBUQWBGIHYUSHA-UHFFFAOYSA-N 473.093 6.215 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3cccc(F)c3)csc2C(=O)NCc2cccnc2)cc1 23126959 BWJRVQOZLPTTFT-UHFFFAOYSA-N 495.601 5.013 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12)NC1CCCCC1 27489039 OKVBFZLCBWCIHF-GDLZYMKVSA-N 463.581 5.829 0 40 JKAB COc1cc(CN(Cc2ccco2)c2ncnc3c2cnn3-c2cc(C)cc(C)c2)cc(OC)c1OC 32620491 BAHYBUZARREAGR-UHFFFAOYSA-N 499.571 5.258 0 40 JKAB C[C@]12CC[C@@H]3c4ccc(O[C@@H]5CCCCO5)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1CCCCO1 34656045 TZVFNUBGWDFYRL-ANEMKVOBSA-N 454.607 6.000 0 40 JKAB in-vitro COc1cc(/C=C2/SC(Nc3ccccc3C(=O)O)=NC2=O)ccc1OCc1ccccc1Cl 35042785 WKIWWCXEAALQNF-LPYMAVHISA-N 494.956 5.708 0 40 JKAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)Nc2ccccc2Cl)CCN(Cc2ccccc2)C3)cc1 35456289 ZCDZJTOZVYKIKW-UHFFFAOYSA-N 499.014 5.069 0 40 JKAB CC(=O)N(c1nc(COC(=O)/C=C/c2c(Cl)nc3sccn23)cs1)c1ccc(C)cc1C 39607546 VLVPVWUWHSUBMD-VOTSOKGWSA-N 487.006 5.564 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 39761513 QMAWEYGQQTWUQF-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(C/C=C/c2ccccc2)CC1 40001143 OVOQBZSBYVAXCR-JZLODUJNSA-N 451.920 5.017 0 40 JKAB O=C1C(O)=C(c2ccccc2)[C@@H](c2ccc(Br)cc2)N1Cc1ccc(Cl)cc1 40485756 NNZGNMPDYZXAAK-OAQYLSRUSA-N 454.751 6.155 0 40 JKAB CC(C)(O)c1ccccc1[C@H](CCO)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 44830427 KNXODXRBRJRKDI-AYBZRGJXSA-N 458.001 6.800 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cn1 49421989 YHOLIBHUFRVPSN-UHFFFAOYSA-N 479.367 6.051 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317316 VGXXOTRCLPOGNW-SOFGYWHQSA-N 499.291 6.172 0 40 JKAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1C 57486950 IIYPYAKSQCVBOJ-UHFFFAOYSA-N 456.424 5.359 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1cccc(Cl)c1 59180622 FFGGJCYJBBLPQR-UCQKPKSFSA-N 462.958 5.088 0 40 JKAB CCCCOc1ccc(-c2cc3c4nn(Cc5cccc(C(F)(F)F)c5)c(=O)n4ccn3n2)cc1 67260539 WWQPDJMKRHVZPF-UHFFFAOYSA-N 481.478 5.057 0 40 JKAB COc1ccc2cc([C@@H](C)C(=O)N(CC(=O)Nc3cccc(C)c3C)C[C@H]3CCCO3)ccc2c1 84218773 AZSSQRLAPPPNCS-QFQXNSOFSA-N 474.601 5.215 0 40 JKAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCC(Nc4ccc(Cl)cc4)CC3)C2=O)cc1 100189017 VVESZKCTNSMUOY-RUZDIDTESA-N 484.040 5.508 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102085949 YBQPGWOYHUSZTJ-HVFKHUKCSA-N 486.877 5.169 0 40 JKAB Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@H]4c4ccccc4)[C@H]3C2=O)c1 102646640 JCNPESVRUGUEAH-FGQIJNKASA-N 450.538 5.177 0 40 JKAB CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102738021 GXPWKMBLSASAPE-ZONZVBGPSA-N 486.568 5.234 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3ccccc3OCc3ccc4ccccc4c3)C2=O)c1 106705634 PXXFYJCXJQONLY-PKAZHMFMSA-N 465.574 6.964 0 40 JKAB O=C1Nc2ccc(Br)cc2[C@]12Oc1ccccc1[C@@H]1CC(c3ccccc3Cl)=NN12 106937394 SVXJJSLSYLLMBH-REWPJTCUSA-N 480.749 5.451 0 40 JKAB COc1cc(CNc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 107030310 VPWDZGOXCIRGMJ-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB CC[C@@H](C)NC(=O)[C@H]1C[C@@H](C)N(C(=O)Cc2csc(-c3ccsc3)n2)c2ccccc21 110570524 JQMBJPNHDIYCRV-QINHECLXSA-N 453.633 5.238 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6(CC[C@H](C)CN6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 118913831 MCQNPWNREVNWDQ-ULKSHFQUSA-N 455.683 5.858 0 40 JKAB in-vitro O=C1S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1Cc1ccc(F)cc1 214198119 IIBZFRXHEPQXHE-LPYMAVHISA-N 453.922 6.295 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222537430 GSOIBALKRYFISW-AREMUKBSSA-N 493.047 5.440 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1 223097900 RTNICULMASXGKM-UHFFFAOYSA-N 495.384 5.054 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1C1CCCCC1 223116341 DUVUGUWAFWUDNX-XZOQPEGZSA-N 472.441 6.954 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 223188369 GKSYKTLHCDPHBR-FQEVSTJZSA-N 451.010 5.759 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1C 223213858 FLEFRFXQMPINRH-HHHXNRCGSA-N 472.629 5.075 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 223324576 FLKRZWWFHUVKSG-IRBZQWRBSA-N 453.995 5.455 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223392773 VXEAVNYTEAEESO-QHCPKHFHSA-N 473.057 5.738 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1C 223456532 HQAMFZIANGUNBS-NRFANRHFSA-N 466.603 5.048 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 223584548 NTJIINMFSGZHJA-HXUWFJFHSA-N 469.840 5.911 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1 223641918 NDLRWOHGUXTHAP-QHCPKHFHSA-N 489.454 5.168 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 223707197 NUSBBXRUUFAZRE-FQRUVTKNSA-N 481.011 5.576 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 223778696 SPFAMQYUXYLYDD-RPBOFIJWSA-N 476.001 6.489 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1Cc1cccnc1 224391074 OBQCZAHKLJFDDY-LOSJGSFVSA-N 457.578 5.259 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224633664 XKWXAORFCZYDEN-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccccc1F)[C@@H](C)C(=O)NC1CCCCC1 224701718 CRGQTKRZBVOGGE-FQEVSTJZSA-N 456.627 5.234 0 40 JKAB COc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224784965 VINDRLGDPXZFCU-UHFFFAOYSA-N 466.603 5.002 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 224877384 YWNXBZCZBSSTED-NRFANRHFSA-N 487.830 5.908 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 224904032 QUVDAUZOUGGRBI-MRXNPFEDSA-N 465.396 5.541 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 224910905 FMHNMSZQGPXZPJ-UHFFFAOYSA-N 484.021 5.083 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(NC(C)=O)cc3)o2)c(OC)c1 224935156 DMRRJVGQMXMMIW-UHFFFAOYSA-N 457.486 5.237 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)ccc2Cl)c1 224954750 ZCWLKSHSJXWWLR-UHFFFAOYSA-N 498.048 6.000 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 224976545 QHVBJECZSBYSMV-MUUNZHRXSA-N 490.619 5.493 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1 225057087 XPKHVJLWTWLMQN-RTBURBONSA-N 491.495 5.323 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225154295 NZYIOVULUICJEN-WOJBJXKFSA-N 457.058 5.902 0 40 JKAB Nc1c(-c2ccc(Br)cc2)c(C(F)(F)F)nn1-c1cccc(C(F)(F)F)c1 225181706 NRRXTNUTWCHDPI-UHFFFAOYSA-N 450.180 5.922 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 225195045 UFPOXASDOCRYCP-DLBZAZTESA-N 495.845 5.122 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225225244 CAMDJYHKUUHJPY-IBGZPJMESA-N 487.438 5.003 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225249283 NNLGWZHMOTXDFQ-LJAQVGFWSA-N 498.667 5.771 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 225308578 YRWRPLZRKHKYNF-SJORKVTESA-N 493.431 5.029 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)N[C@@H](C)CC)cc1 225339264 MCMMYRGYMSAJSX-ROUUACIJSA-N 463.449 5.820 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 225353281 OPJCVMXFVKNCHI-DEOSSOPVSA-N 473.082 5.731 0 40 JKAB C[C@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCCCC3)cc2)C1 225548180 ZBTIOVLQFYFLRQ-VXKWHMMOSA-N 452.614 6.023 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225606479 UFCFFRPKZPKNSO-AUSIDOKSSA-N 459.030 5.366 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)c1 225644352 PWABKIBYKKDANK-WUFINQPMSA-N 495.652 5.490 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 225686305 DGNVDFVBHZSSST-FOIQADDNSA-N 485.839 5.748 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)N[C@H](C)CC)cc1 225687779 IIBDFKPHPNPJCY-HXOBKFHXSA-N 479.448 5.657 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225743086 PJVAUPZLAXZRSL-GDLZYMKVSA-N 470.657 5.594 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2c(O)cccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 257292773 QMXOWKBVUZEJRN-VBANMALSSA-N 471.638 6.385 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@H](C(=O)N3CCC4(CCCCC4)C3)N[C@@H]2c2ccc(Cl)c(F)c2)n1 257310995 UHMBXQRGLUODOH-CTUHWIOQSA-N 487.063 5.800 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1cccc(Cl)c1 408553945 AGCQFFBQGBNNKN-UHFFFAOYSA-N 465.358 5.445 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(O)c3ccccc3n2)sc2c1CC[C@H](C(C)(C)C)C2 408599901 NZEWGVZIDWNQLQ-AWEZNQCLSA-N 499.658 5.455 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 408603911 GKEJLPMOHSDOHG-UHFFFAOYSA-N 486.977 5.350 0 40 JKAB CSc1nc(N2CCCC2)c2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)sc2n1 408635583 FJVKTNXNLZBDLQ-UHFFFAOYSA-N 497.045 6.711 0 40 JKAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 408638274 QOCXGIUNUQBOFV-UHFFFAOYSA-N 470.860 5.098 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Br)cc4)C3)cc2)cc1C 408647301 UZMKPSQRDYDJEI-GOSISDBHSA-N 479.374 5.850 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408649317 XRNRGPIRUZOCJP-MRXNPFEDSA-N 463.361 5.332 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1c(Cl)cccc1Cl)c1cc(Cl)ccc1Cl 408705770 NCJCOXFJRSJQCQ-UHFFFAOYSA-N 470.205 5.485 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S1 408798964 GMZJVKNUXZFBKN-UHFFFAOYSA-N 464.781 6.978 0 40 JKAB CCCc1sc(NC(=O)c2ccc(-c3ccccc3)cc2)nc1-c1cc(OC)ccc1OC 408832227 RRGBVPHXLWYKOL-UHFFFAOYSA-N 458.583 6.699 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccc(F)cc1 409003094 DGXGELMWBXCLAF-NDENLUEZSA-N 495.890 5.450 0 40 JKAB Cc1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)ccc1Br 409028691 QHULHUDSNXFXGK-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409056622 SJMSLLLEUKPNCR-UHFFFAOYSA-N 491.440 5.694 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409064989 RLSHPHGCEWGEFD-UHFFFAOYSA-N 467.396 5.829 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(Br)c1OCC 409102087 CLBALBNANLOZIS-AUWJEWJLSA-N 456.258 5.758 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(OC)cc2)C1=O 409152962 GQPLQBJHLNNQJF-HAHDFKILSA-N 476.554 5.312 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OCC(C)C 409161983 YBVSGZUDAFFUCT-MTJSOVHGSA-N 468.575 5.022 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2C)C1=O 409172618 DQHGRKVLSZAGIB-HAHDFKILSA-N 460.555 5.612 0 40 JKAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O 409226224 PXXNVTHBGCRTGR-BUESGFEBSA-N 462.930 5.331 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc2cc(Br)ccc2o1 409346236 LMERSMAZGKLSHA-UHFFFAOYSA-N 491.798 5.858 0 40 JKAB CSc1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 409388223 LAQADTMYPOYJJT-UHFFFAOYSA-N 475.035 5.200 0 40 JKAB Cc1nc(NC(=O)c2oc3ccccc3c2COc2ccccc2Cl)sc1SCC(N)=O 523288372 NRBHRCBBGLFPQD-UHFFFAOYSA-N 487.990 5.260 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCCn3ccnc3C)cc2)CC1 585272983 LZYVYBRLOSARKC-UHFFFAOYSA-N 477.649 5.337 0 40 JKAB Cc1nc(NC2CCN(Cc3ccc(OCCCn4ccnc4C)cc3)CC2)c2cc(C)sc2n1 585292517 KAJYJPNAORJQHI-UHFFFAOYSA-N 490.677 5.359 0 40 JKAB COc1ccc(Cc2cnc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)s2)cc1 643551894 OTAJFTANQZKWER-UHFFFAOYSA-N 498.526 6.869 0 40 JKAB CCOc1ccc([C@@H]2OCC[C@@]34C[C@H]5C[C@@]23[C@@H](c2ccc(OCC)cc2)N(C(C)=O)[C@@H]4C5(C)C)cc1 2037844085 NVOVRUIEGKVYHW-MSTGCFJXSA-N 489.656 6.340 0 40 JKAB COc1ccc2cc(C)c3nnc(SCC(=O)Nc4ccccc4Oc4ccccc4)n3c2c1 877261 QXVGZIVWHNDYDQ-UHFFFAOYSA-N 470.554 5.723 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)cc1Cl 925343 OPFWTUJQQCPSPY-UHFFFAOYSA-N 463.994 5.572 0 40 JKAB COc1ccc(-c2csc(N(C[C@@H]3CCCO3)C(=O)COc3ccc(Cl)cc3)n2)cc1 929132 MNDQNGUTUYUWBA-FQEVSTJZSA-N 458.967 5.063 0 40 JKAB CCc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(C(=O)Nc4ccccc4F)cc3)C2=O)cc1 950275 HVMIYUPUYIRRNS-UHFFFAOYSA-N 463.896 5.076 0 40 JKAB CCc1cc([C@H](c2ccc(SC)cc2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1298702 AACMGWXZRLKJGU-VWLOTQADSA-N 479.715 6.012 0 40 JKAB Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 1331639 QDQPLEGIDJYETH-HHHXNRCGSA-N 472.585 5.829 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(Cc1cccs1)C(=O)c1cnccn1 1331933 SLNTWABJBKXWCX-DEOSSOPVSA-N 490.560 5.098 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2 1333758 ACQIHFCRUDASLI-RUZDIDTESA-N 497.016 5.506 0 40 JKAB COc1cc2cc(CN(Cc3ccccc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC 1335710 AWDVRUYDCSLZNR-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB COc1cc(NC(=O)CSCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl 1387584 VKYLZJJPXUBUFY-UHFFFAOYSA-N 467.296 5.331 0 40 JKAB COc1ccc(Cn2cnc3c(NS(=O)(=O)c4ccccc4Cl)c(C)c(C)cc32)cc1 1391892 RZWPFODMLXWZDZ-UHFFFAOYSA-N 455.967 5.164 0 40 JKAB CCCCN(CCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(-c3ccccc3)cccc12 1595097 ADWFYVIJDPDVJI-PMERELPUSA-N 487.087 8.158 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc(OC(=O)c3ccccc3)cc2)cc1 1795854 SBRVWRBMEJCSFU-UHFFFAOYSA-N 499.588 6.065 0 40 JKAB C1=C(c2ccc3c(c2)OCCO3)N2C(=NC3=C(CCC/C3=C\c3ccccc3)[C@@H]2c2ccccc2)S1 1832072 OKIQULLXMREHCG-ZZHMVEQJSA-N 490.628 7.438 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(OC)c(Cl)c4)c3)nc2c1 1837956 CLJHHIVDJWVMKY-CQSZACIVSA-N 469.368 7.576 0 40 JKAB Nc1ccc(-c2nnc(-c3ccc(N)c(C(=O)c4ccccc4)c3)o2)cc1C(=O)c1ccccc1 1897121 GMDOFYJGCRZMSR-UHFFFAOYSA-N 460.493 5.030 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1C 2078538 IWHCMHNQAXWGJY-UHFFFAOYSA-N 493.559 6.028 0 40 JKAB CCCCCOC(=O)CCCCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 2079000 ONJYVLKRQUZBIJ-ATEVHTGXSA-N 459.586 5.172 0 40 JKAB CCOc1ccccc1C(=O)Nc1ccc(-c2ccc(NC(=O)c3ccccc3OCC)cc2)cc1 2080122 HBLJUDSKTLCBFK-UHFFFAOYSA-N 480.564 6.656 0 40 JKAB CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(C(C)C)cc2)C1=O 2095449 WQTSGSVSMMBIDY-LSYYVWMOSA-N 457.618 5.557 0 40 JKAB biogenic CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(C)o1)Nc1ccc(Br)cc1-2 2104435 AAXPFBXOOMRBCO-IBGZPJMESA-N 475.412 6.378 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)cc1OC 2148492 DWFJFOGJZGUNNU-UHFFFAOYSA-N 481.298 5.459 0 40 JKAB biogenic CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1 2198220 UQTJTLXTLIHELN-UHFFFAOYSA-N 479.989 5.873 0 40 JKAB CCOc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1OCC 2223117 UTSNAOPWQNWABI-UHFFFAOYSA-N 479.580 7.009 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1-c1ccccc1 2330663 GQQJIXXTJCKLNX-UHFFFAOYSA-N 484.503 5.693 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 2447335 XKPXSHGZSICCQW-NRFANRHFSA-N 470.642 6.795 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1 2623803 QMNUBVHAFHZODL-UHFFFAOYSA-N 458.967 5.043 0 40 JKAB CCc1nc2ccccc2c(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c1C 2637786 KJCMPKRCWAGXML-OAQYLSRUSA-N 498.579 5.404 0 40 JKAB O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 2644288 UMDITMPYYSZBHW-UHFFFAOYSA-N 474.369 5.713 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccc(C)c4)nc4ccccc34)c2C(N)=O)C1 2739853 NCGJUHYOUOXMOC-QGZVFWFLSA-N 469.610 6.138 0 40 JKAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(C)c(-c3ccc(Cl)cc3)nc3ccccc23)c1 2740704 PTDUKPXQARRGNN-UHFFFAOYSA-N 488.927 5.689 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(F)cc3)o2)sc2c1CC[C@@H](C)C2 2744916 STQPNYLITRUCAA-OAHLLOKOSA-N 471.550 6.003 0 40 JKAB C[C@@H]1CCC[C@H]2CCCN(C(=O)c3cc4nc5c(c(C(F)(F)F)n4n3)CCc3ccccc3-5)[C@H]21 2756374 QWOOILJBKHEBRB-DLYSWHJUSA-N 468.523 5.555 0 40 JKAB COc1ccc([C@H](CC(=O)c2ccc(C)cc2)Nc2ccc(Br)cc2)cc1OC 3112445 QXYYUZVBFSJCLA-NRFANRHFSA-N 454.364 6.201 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ncc(Cl)cc1Cl 3270285 FYURVYYBANSENP-UHFFFAOYSA-N 468.369 5.638 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(Cl)s4)cs3)c2)C1 3289506 STGRLEWSYMSPIX-KBPBESRZSA-N 496.079 5.444 0 40 JKAB CCOc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1 3290506 MMNHUFIGBQMNFR-SANMLTNESA-N 492.641 5.073 0 40 JKAB COc1ccc(CC(=O)N(c2ccc(SC(F)F)cc2)c2nc3ccccc3s2)cc1 3360404 UGUJFZMXPXFPPY-UHFFFAOYSA-N 456.539 6.527 0 40 JKAB Cc1cc(C)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1C 3362450 ZBZMTUGPUXHUPJ-UHFFFAOYSA-N 498.000 5.056 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Br)cc2)nn1-c1nc(-c2ccccc2)cs1 3766633 BNNRUITWNCLXFR-UHFFFAOYSA-N 450.283 6.444 0 40 JKAB CC(=O)[C@@]1(C)CC[C@H]2[C@](C)(CC[C@@]3(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@H]1CCC(=O)O 5742641 XPQHBSJTCFLKRX-UNWYWBRGSA-N 458.727 7.912 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3ccc(OCC)cc3cc2C)sc(C)c1C 6134242 DVPCVAVIAJECKK-UHFFFAOYSA-N 458.605 5.528 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2c1 6196714 JBWSOIZHLUNUJQ-UHFFFAOYSA-N 490.625 5.243 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2Br)n1C 6860455 JUVPNRXPEFWHCW-UHFFFAOYSA-N 459.413 5.100 0 40 JKAB CCc1cccc2c(SCC(=O)N(c3ccccc3)c3ccccc3)nc(-c3ccccc3)nc12 6860474 ZWNBFJXYGPFVQK-UHFFFAOYSA-N 475.617 7.316 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)cc(Cl)c1OCc1ccccc1F 8443252 VPGPPKCUTQYIOO-QRVIBDJDSA-N 479.935 6.535 0 40 JKAB COC(=O)c1c(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Cl)sc2c1CCCC2 8613884 NINNXHBHXZPSLM-UHFFFAOYSA-N 488.034 5.710 0 40 JKAB COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)c1 8835454 YXIQBVLSGJHVMB-UHFFFAOYSA-N 479.561 6.297 0 40 JKAB CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C(C)C)c1 8846705 VSGNTXZUVXZCGI-UHFFFAOYSA-N 463.087 6.221 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(-c2nc3ncccc3o2)cc1 8899097 AUCVHSIDDDBSFO-CSKARUKUSA-N 476.319 7.109 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)cc3)nc2c1 8899478 MJNPAUKWWKRMNG-FLXZHSAZSA-N 496.994 8.574 0 40 JKAB O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 9064805 KUZAKIRNHOAHBE-UHFFFAOYSA-N 457.338 6.239 0 40 JKAB CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1 9065032 FRDOEMODPDFGNR-UHFFFAOYSA-N 467.573 5.224 0 40 JKAB CCCNC(=O)[C@@H](C)N1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12 9095162 KPXJDTYMIFBMJD-XHCCPWGMSA-N 451.570 5.603 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N(CC)CC)cc21 9119256 ONWZCZFMMLWUDN-UHFFFAOYSA-N 458.599 5.182 0 40 JKAB COc1ccc(-c2c(C)noc2-c2ccc(OCc3ccc(Br)cc3)cc2O)cc1 9129665 NZUCAAUOEOOHGW-UHFFFAOYSA-N 466.331 6.373 0 40 JKAB biogenic C[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 9221353 QDRAWJVQHHCFAQ-MRXNPFEDSA-N 475.540 5.001 0 40 JKAB CCc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238392 AFLIIAWKUCDWIQ-YADHBBJMSA-N 459.550 5.044 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(Cl)cc2)cc1 9308897 FALUQNNNISWHTI-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9309592 LSKTXMXEBRWLGK-GOTSBHOMSA-N 459.962 5.261 0 40 JKAB CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 9346182 NTBPQYPGQMEMBE-JWQCQUIFSA-N 484.650 6.590 0 40 JKAB COc1cccc(-c2c([C@@H]3c4ccccc4C(=O)N3[C@@H](C)c3ccccc3)c3ccccc3n2C)c1 9355594 NLZDODUIFREZOP-BGOLNKOXSA-N 472.588 7.160 0 40 JKAB COc1cccc(NCc2nnc(SCc3ncc(-c4ccc(F)cc4)o3)n2C2CCCCC2)c1 9368126 KQNCMFXZUKCJJX-UHFFFAOYSA-N 493.608 6.490 0 40 JKAB COc1ccc2nc(Nc3sc4c(c3-c3nc5ccccc5s3)CC[C@H](C)C4)sc2c1 9381965 AWRYNFNDGLHZMR-ZDUSSCGKSA-N 463.653 7.512 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2cccnc2)n1-c1cccc(C(F)(F)F)c1 9382938 OSAUBCKOVIYLBQ-UHFFFAOYSA-N 499.543 5.398 0 40 JKAB CC(C)c1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCC4)c2c1 9409389 RAQYWDKPSFNNJT-UHFFFAOYSA-N 473.598 5.613 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 9434138 QEQKRVLQLIWRIY-UHFFFAOYSA-N 493.654 6.026 0 40 JKAB CCN(CC)CCN(C(=O)CCCSc1ccccc1)c1nc2c(F)cc(F)cc2s1 9472848 IXSQIQPZMKHJBW-UHFFFAOYSA-N 463.619 5.822 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCC(c2nc3ccccc3s2)CC1 9481312 HBBQJNOEXINCMY-MRXNPFEDSA-N 450.633 5.305 0 40 JKAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cccc2ccccc12 9635332 VOXCFGGZLCASKA-QGZVFWFLSA-N 463.534 5.219 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N[C@@H](c1ccccc1)c1cccs1 9664518 OYPQBVFQLKQWHK-QFIPXVFZSA-N 464.591 5.479 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)CCCSc3nc4ccccc4[nH]3)n2)c1 9716564 BLDDBDNFDURNII-UHFFFAOYSA-N 454.577 5.215 0 40 JKAB COc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)cc1 9830022 GZTKYZXIXWFRAZ-UHFFFAOYSA-N 493.976 5.133 0 40 JKAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCC(c2nc3ccccc3s2)CC1 9862733 ZRTNIQSUHODCAP-UHFFFAOYSA-N 471.582 5.334 0 40 JKAB Cc1cc(C)cc(-c2nnc(SCC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)o2)c1 9870951 CQLNZHYDIGHJAA-UHFFFAOYSA-N 493.610 5.512 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)CSc4ccccc4)cc3)nc2c1 10119772 KHAHWXZGSPWJRC-UHFFFAOYSA-N 467.388 6.551 0 40 JKAB Cc1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)ccc1Br 10314177 VWBHEDVRCKPSKL-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB COc1ccc(-c2nnc(S[C@H](CC(=O)NCCc3ccccc3)c3ccc(OC)cc3)[nH]2)cc1 10381822 MCGQYRFKPOMHIY-XMMPIXPASA-N 488.613 5.071 0 40 JKAB Cc1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 10449837 FEMALBGXGOUDAT-LJQANCHMSA-N 469.006 5.130 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nnc2-c2ccccc2)cc1 11197153 HJXHBNIVQCZYSD-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB CC(C)n1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2ccccc2c1=O 12415747 VNEAGYXQSIGAAV-UHFFFAOYSA-N 457.353 5.082 0 40 JKAB O=C(CCCSc1nc2ccccc2s1)Nc1ccc(-c2cn3ccsc3n2)cc1 12529535 XCUDMMMIFRZVIY-UHFFFAOYSA-N 450.614 6.184 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1cc2c(C)nn(-c3ccc(Cl)cc3)c2s1 12564980 VMZVMGWPJXZHKE-JTHBVZDNSA-N 477.033 5.805 0 40 JKAB Cc1ccc(-c2cnc(CCC(=O)OCc3csc(COc4ccc(F)cc4)n3)o2)cc1 12887631 DBRAFFNMDIVIDQ-UHFFFAOYSA-N 452.507 5.501 0 40 JKAB COc1cc(NC(=O)c2cccs2)c(C(=O)NCCc2ccc(Cl)cc2Cl)cc1OC 13068303 HXKNGRLDVFNDTK-UHFFFAOYSA-N 479.385 5.297 0 40 JKAB Cc1ccc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCC[C@H]4c4cccs4)nc23)cc1 13070098 SWPSUQGLJMTFHE-NRFANRHFSA-N 473.627 5.334 0 40 JKAB COc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1S(=O)(=O)N1CCCCC1 13117764 ZXATZNWIOJHCFO-UHFFFAOYSA-N 474.586 5.224 0 40 JKAB O=c1c2ccc(Cl)cc2nc(SC[C@@H]2CN(Cc3ccccc3)CCO2)n1-c1ccccc1 13149908 SIVXWXFMRTUNCY-QFIPXVFZSA-N 478.017 5.032 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1cccs1 13497876 KQHOZCZTUWGJOK-MHZLTWQESA-N 476.642 5.518 0 40 JKAB CC(=O)c1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)cc1 13498309 JNQHEGYWRZSJLQ-HHHXNRCGSA-N 474.626 5.635 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)[C@@H](c2nnnn2C2CCCC2)C(C)C)cc1 13499070 RPLGFWUBSNRALH-MUUNZHRXSA-N 498.675 5.954 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499264 RTUNMFJPSMWLEL-DEOSSOPVSA-N 458.610 5.122 0 40 JKAB Cc1nc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)C[C@@H](C)CC5)sc1C 13502548 FOYLULYSLFGBTH-NSHDSACASA-N 486.692 5.391 0 40 JKAB COc1ccc(-c2nc(-c3cccc(Cl)c3Cl)c(-c3ccccc3)[nH]2)cc1Br 13564136 WYGCBPWRWDACAT-UHFFFAOYSA-N 474.185 7.489 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c4cc5c6c(oc5cc4oc3=O)CCCC6)c2c1 13607179 HSDLNIMPQUSDGH-UHFFFAOYSA-N 498.579 5.508 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)cc1 13845121 OJJAERMFISBPSP-UHFFFAOYSA-N 487.796 5.094 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3Cl)n2CC)cc1 13870874 BMARBUADQCZFBW-OAHLLOKOSA-N 460.987 5.221 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccc(OCc2ccccc2Cl)cc1 13928615 PRQXVVSYNQIORA-MTJSOVHGSA-N 468.734 6.026 0 40 JKAB CCc1ccc(O[C@H](C)C(=O)Nc2ccc(NC(=O)[C@@H](C)Oc3ccc(CC)cc3)cc2)cc1 14039980 HTEOOPFULWSKAG-WOJBJXKFSA-N 460.574 5.623 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(Cl)cc2C)cc1 14412779 GLXVKRIUOAAWGM-UHFFFAOYSA-N 485.049 6.223 0 40 JKAB CCOc1cc(C(=O)NCCc2sc(-c3cccc(F)c3)nc2C)cc(OCC)c1OCC 15783787 KEVXVFBDPCBWIV-UHFFFAOYSA-N 472.582 5.426 0 40 JKAB CCN(CC)CC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C)c1)CC[C@@H](C(C)(C)C)C2 15946734 MYXSSZCASDFJJF-GOSISDBHSA-N 455.668 5.740 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2cc(Br)ccc2OCc2ccccc2)N3)C1 15947295 NHBMDTCNQJCHEH-JOCHJYFZSA-N 498.446 5.897 0 40 JKAB Cc1ccc(-c2csc(/C=C/c3cc(Br)c(O)c(Br)c3)n2)cc1 15981795 PBDFNIURQXFXGM-QPJJXVBHSA-N 451.183 6.520 0 40 JKAB CC(=O)N[C@@H](CCCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)C(=O)O 16320974 MZTRKQYPNDVHLB-NDEPHWFRSA-O 479.600 5.735 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4cc(C)cc(C)c4)c3)nc2c1 16610961 PJWAGWGDKHBSAH-IBGZPJMESA-N 487.625 6.517 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc5ccccc5cc4OC)ccc3o2)cc1 16691987 JAUSXFLQZBMZKC-UHFFFAOYSA-N 497.576 6.182 0 40 JKAB O=C(CSc1nc2ccccc2s1)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1 16789765 WAWULNPRKJNVOQ-UHFFFAOYSA-N 466.440 6.381 0 40 JKAB CCCCn1c(SCc2nc(-c3ccccc3Br)no2)nc2ccsc2c1=O 16845760 LNMRDSDUSBZVCL-UHFFFAOYSA-N 477.409 5.363 0 40 JKAB Cc1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1C 16903575 WROXJJZFQMDZMJ-NFBKMPQASA-N 490.003 5.267 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@@H]1c1ccc(OCC)cc1 19820819 WRZXVLGHFHIXOP-IZZNHLLZSA-N 483.568 5.059 0 40 JKAB C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 19856073 MHLZRELUKHQPHD-OAHLLOKOSA-N 479.385 5.579 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Br)cc2F)S(=O)(=O)c2ccccc2)c(C)c1 19856228 WXZSUALHBAAJDL-UHFFFAOYSA-N 491.382 5.039 0 40 JKAB COc1ccc(NC(=O)/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1-c1ccc(CO)o1 20151092 XVYMHFNIGCYVOQ-XYOKQWHBSA-N 483.442 6.378 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 20239758 OOMVSRNWIMMTSM-VWLOTQADSA-N 483.058 5.636 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3o2)cc1Br 20969635 MYWHCVHBFQBUTD-UHFFFAOYSA-N 457.711 6.172 0 40 JKAB CCOc1ccc([C@H](NCc2nc(-c3cccc(C(F)(F)F)c3)no2)C(C)C)cc1OCC 21327344 BQEKNXWDWWLHPR-JOCHJYFZSA-N 463.500 6.040 0 40 JKAB CC(C)(C)OC(=O)NCc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)cc1 21598738 QBELFOBMDRCDES-UHFFFAOYSA-N 452.551 5.025 0 40 JKAB Cc1cnc(NC(=O)c2nc(SCc3ccccc3C)ncc2Sc2ccc(Cl)cc2)s1 21659878 CVAUZTRWTVECTK-UHFFFAOYSA-N 499.086 6.899 0 40 JKAB CCOc1cc(CNC(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccccc1Cl 22076266 LTEOXQYJIONBKB-UHFFFAOYSA-N 482.890 7.385 0 40 JKAB COc1ccccc1-c1nn(-c2cc(Cl)cc(Cl)c2)c(-c2ccccc2OC)c1Cl 22567432 JADBBOYEXXMHRW-UHFFFAOYSA-N 459.760 7.184 0 40 JKAB O=C(O[C@H]1c2ccccc2C(=O)N1C1CCCCC1)c1cn(-c2ccccc2)nc1-c1ccccc1 23485197 QMHCHSVTARCRHB-LJAQVGFWSA-N 477.564 6.183 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N[C@H](Cc1ccccc1)c1ccccc1 24987139 IIISRRCBLRHZKB-JOCHJYFZSA-N 479.989 5.494 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccccc3)[nH]c3ccccc23)cc1 27489053 FNRPCWXUMFGAFZ-PMERELPUSA-N 487.559 6.027 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1-n1cccc1 27546072 GHXPHXULHQGVLT-UHFFFAOYSA-N 474.373 5.104 0 40 JKAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3ccco3)N3CCCCCC3)no2)cc1 28296159 DIRKZXGSTQJDFP-HSZRJFAPSA-N 451.567 5.317 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2-c2ccccc2)c1 32686393 LRIJEZYBZLTWHS-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CCCNC(=O)c1ccc(Cn2c(SCc3ccccc3Cl)nc3ccccc3c2=O)cc1 33058546 NFMLAALMXMRXJK-UHFFFAOYSA-N 478.017 5.530 0 40 JKAB CC[C@@H](C(=O)N[C@H](c1ccccc1)c1ccccc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 38772762 OOLBSCOGZRLISZ-BJKOFHAPSA-N 471.022 5.099 0 40 JKAB O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 39762144 OOQZSVQDHUOVGE-UHFFFAOYSA-N 461.993 5.121 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 40566525 ZRVDPQCSRZAYPG-XMMPIXPASA-N 460.917 5.356 0 40 JKAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)ccc3o2)c1 40717331 BCYKMMUGURPQBQ-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB O=C(OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1)c1ccco1 41107860 KUAYODGPOJYVSI-UHFFFAOYSA-N 498.048 5.400 0 40 JKAB COc1cc(OC)c(Nc2c(C(=O)N3CCC(C)CC3)cnc3nc(C)ccc23)cc1Cl 49005481 RKAQIIUGLPMQCE-UHFFFAOYSA-N 454.958 5.225 0 40 JKAB CCn1cc(C(=O)CSc2nnc(-c3ccsc3)c(-c3ccsc3)n2)c2ccccc21 57742583 ZYGFMSUUSNENJF-UHFFFAOYSA-N 462.625 6.278 0 40 JKAB COc1cc(C(C)=O)ccc1OCCCC(=O)Nc1ccc2[nH]c(Cc3ccccc3F)nc2c1 58063231 YWIHKMWNDSZPQZ-UHFFFAOYSA-N 475.520 5.302 0 40 JKAB Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(Cc3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 64558456 NUYAZBFHSFZXTB-NRFANRHFSA-N 471.937 5.115 0 40 JKAB Cc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)Nc5cccc(Cl)c5C)cc4)cn3)n2)cc1 64860011 IGNKIYKMEXITRJ-UHFFFAOYSA-N 498.974 6.563 0 40 JKAB CCC(CC)(NC(=O)c1cnn2c1N[C@H](c1ccccc1)CC2(C)C)c1ccc(C(F)(F)F)cc1 66124263 UIEIUOAVASUIBV-QFIPXVFZSA-N 484.566 6.639 0 40 JKAB COc1cccc(Cn2c(SCc3cc(C)ccc3C)nc3c(oc4ccccc43)c2=O)c1 67259828 ZOTOOVYCPWSYGC-UHFFFAOYSA-N 456.567 6.109 0 40 JKAB CC(C)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 70712599 RUCQZNHCAMTJQP-MBZCEDCXSA-N 461.731 5.556 0 40 JKAB biogenic CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc1 101187498 ZQKZWPWZSLAQMV-NXCFDTQHSA-N 466.562 5.613 0 40 JKAB Cc1c(CCC(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 101968777 NFIYTYXXELJWIG-CALCHBBNSA-N 467.562 5.085 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl 106692405 FORLDZGSYCNVRM-MFOYZWKCSA-N 484.332 5.311 0 40 JKAB Cc1ccc(NCc2cc(Br)ccc2OCc2ccccc2Cl)cc1Cl 106971549 FMVMJYKQZMERTM-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F 108862632 PPLHKITUTHCKBG-GQIGUUNPSA-N 456.562 5.246 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 110498584 TXLBSHCMIHEEIS-VDSPCKQMSA-N 459.011 5.095 0 40 JKAB CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)cc1 110703481 GUUGVEXKSZUZMR-HMAPJEAMSA-N 486.424 6.991 0 40 JKAB Cc1cc[n+]([C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1 118931779 ZGJWGFCDWABXLV-IJXDZZBXSA-N 462.786 8.865 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C 123344928 RRZITORCNOSKDV-LSLCVULISA-N 490.681 5.708 0 40 JKAB CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 214639942 KWLDQWSKQRBYCG-WOJGMQOQSA-N 462.365 5.401 0 40 JKAB O=C1S/C(=C/c2ccc(O)c(Br)c2)C(=O)N1Cc1c(Cl)cccc1Cl 214789693 YNEZXYXOABRPFI-VIZOYTHASA-N 459.148 5.698 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 222479825 FOQCRCWTIWXSLD-SANMLTNESA-N 493.047 5.402 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 222774518 YORUILZWFGADPB-GFCCVEGCSA-N 494.271 5.697 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223025602 VKDGPEJVPFKSCY-HHHXNRCGSA-N 490.669 5.645 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 223073513 IFTHAQSHKGNUCM-LEWJYISDSA-N 490.398 5.252 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 223246215 DOILQUDLJRQMDU-WOJBJXKFSA-N 487.482 5.837 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223261937 OLXIDOQUYRZYEO-RUZDIDTESA-N 499.655 5.611 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223313205 OBUJSSMCOXNZOX-FQRUVTKNSA-N 497.466 6.091 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 223376941 AIWCQHKKXAAHJA-HNNXBMFYSA-N 471.812 5.359 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 223410116 FYIWYVZZCFDYJD-RUZDIDTESA-N 499.051 5.489 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223411431 OJGYAOBUWXPULB-QGZVFWFLSA-N 499.866 5.976 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 223441466 NQKQOWDQUCYQCH-CLJLJLNGSA-N 490.028 6.485 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)c1 223515858 MTVBWSQMEQYTGE-GOTSBHOMSA-N 490.972 5.261 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223933289 AGCZFRGKGSQQPT-JOCHJYFZSA-N 499.866 6.058 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223963488 OHAVEYINMXLJDS-XZOQPEGZSA-N 488.642 5.081 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 224056134 ULKKGGKTFRVQMT-NDEPHWFRSA-N 488.697 5.785 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1c1ccccc1 224182688 YLFPWBFSGZDIQS-PKTZIBPZSA-N 466.393 6.826 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224193055 LHKCWNMPRUJUDC-VWLOTQADSA-N 497.466 6.091 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)c1 224248914 NGWNYCMAGBTNKI-BJKOFHAPSA-N 455.539 5.525 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 224249529 FAWGWFZJVUZJDB-BJKOFHAPSA-N 480.420 7.134 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 224350659 VMPUZSFXSSHWGP-FTJBHMTQSA-N 483.593 6.088 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224376238 QSAKHXXMSJOYGM-KRWDZBQOSA-N 499.866 5.832 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 224543900 FJWFRPMPHLNNIH-HXUWFJFHSA-N 495.845 5.061 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)c2ccc(F)cc2)cc1COc1ccc(-c2ccccc2)cc1 224561518 SQNVAQGQQHCMAB-OAQYLSRUSA-N 469.556 6.961 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224674820 RQBWWAALZMNDRO-GOSISDBHSA-N 493.500 6.093 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224781072 HATIRDWTRFEIQX-LJQANCHMSA-N 457.014 5.147 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 224807735 UEFOCFRFBRQDME-OAQYLSRUSA-N 485.839 5.605 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1C 224817382 WUVOGGYKZMCDCO-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)c1 224846237 SCZVQTDQQJWYMM-DQEYMECFSA-N 456.571 5.067 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 224868327 ZLZSATGHIZUYQT-UHFFFAOYSA-N 498.910 5.381 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)ccc1F 224912983 PPWNXLXWSHRFPT-JWQCQUIFSA-N 477.992 6.928 0 40 JKAB COc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224971856 WFSAOPBLASCBGI-NRFANRHFSA-N 466.622 5.064 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(C3CCCCC3)c2)N1CCCNc1ccccc1 225059051 VFDZRDHGBWXYTR-CLJLJLNGSA-N 459.663 5.863 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 225068664 XAXMECPVROJNCN-RUZDIDTESA-N 487.109 6.138 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 225117643 FEBXTXVDPMTRMA-PMACEKPBSA-N 489.454 5.085 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 225124205 GZOGKXSYPHSCNF-NDEPHWFRSA-N 462.678 6.307 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225196901 XDMQDTKCGBWIKR-RBUKOAKNSA-N 459.030 5.348 0 40 JKAB COc1ccc(OC[C@H](C)NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225267545 VFQJECRXUIHXTQ-IBGZPJMESA-N 476.642 5.978 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 225309072 ZPNZQDHMDYSKRJ-MUUNZHRXSA-N 456.630 5.402 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1 225513592 AMEZHDBTTWUPJI-CVDCTZTESA-N 489.454 5.167 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 225698180 NIQUYZFKMSUASX-WZONZLPQSA-N 495.516 6.506 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2ccc3sncc3c2)S(=O)(=O)c2ccc(Cl)cc2)c1 226019108 HPHPLGYOOFOKOM-UHFFFAOYSA-N 486.018 5.088 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1 253500330 CRFBTRPWWUJKPV-ISKFKSNPSA-N 480.657 5.067 0 40 JKAB CCCCCC(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)C1 257258967 KWGHHWKXSWVNKD-MUUNZHRXSA-N 450.623 5.303 0 40 JKAB C[C@@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CC(=O)O)Cc3c(F)cccc3Cl)ccc2O1 257269986 MSHGHXNIBJNSCK-HHHXNRCGSA-N 499.941 5.210 0 40 JKAB O=C(CN1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccc(OCc2ccccc2)cc1 257314855 UYURREVROSJCNH-DGPALRBDSA-N 486.612 5.044 0 40 JKAB O=C(c1cccc(N2CCOCC2)c1)N1CCC[C@@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 257320066 VVFFKCKTBCKKAA-JOCHJYFZSA-N 495.545 5.624 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)N[C@H](CC(C)C)c1ccccc1)S(C)(=O)=O 260763833 HFGIMYRZPDIAPA-OAQYLSRUSA-N 451.032 5.098 0 40 JKAB COc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c(Br)cc1OC(C)C 260781598 TZYOKUIVBDELQU-CAYVGHNUSA-N 462.413 5.229 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 408550151 AHYPEYKXRUHIMH-UHFFFAOYSA-N 493.412 5.935 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NCc1ccccc1Cl 408550827 FPIQWEFVDMZNHF-UHFFFAOYSA-N 499.803 5.143 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1NC(=O)c1ccc(Cl)cc1 408559151 LMXCEHCFLFHGSO-UHFFFAOYSA-N 498.910 5.811 0 40 JKAB CCN1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2Cl)CC1 408574494 RGQWDVJLEDUPNK-JLHYYAGUSA-N 495.048 5.268 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)ccc1NC(=O)c1ccccc1 408618474 GMKYHCUJHVVINO-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408627270 YXWMTKVFGFGEGI-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB CCn1c(S/C(=C\c2ccc(OC)c(Br)c2)C(=O)O)nnc1-c1ccc(Cl)cc1 408635270 ZQPRSHAKSGBLKV-BOPFTXTBSA-N 494.798 5.607 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccccc3C)cc2)cc1C 408648089 XNFXXIXBZHCBRG-UHFFFAOYSA-N 460.530 5.305 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1 408672799 WZYMBVXWGLEDHN-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 408698746 PBPTXJQDEAYRDT-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705122 YLVWNAWQLZGZNZ-SANMLTNESA-N 465.018 6.237 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1cccc(C)c1 409073896 NWIZGVJZXARQHF-OEAKJJBVSA-N 460.505 5.205 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1ccccc1Cl 409115879 LIIABNSYHXOOHS-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3F)n(-c3cccc(C)c3)c(=O)c2c1C 409120372 UEBWAZHLAXAMOO-UHFFFAOYSA-N 481.618 5.886 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(Cc3ccc(Cl)cc3)c12 409139494 BBXMGRXKNWHYPS-IWIPYMOSSA-N 472.997 7.146 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(CC(=O)N3CCCCC3)c12 409147811 VZYOMMFESVEJHJ-KQWNVCNZSA-N 473.598 5.457 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O)Nc1cccc(F)c1 409238286 WRNKGMWCVOSQMQ-WOJGMQOQSA-N 494.529 5.121 0 40 JKAB CC(C)N1Cc2ccccc2CC2(CCN(C(=O)[C@@H]3C[C@@H]3c3ccc(Cl)cc3)CC2)C1=O 585105803 OUCAXTZYNBUJAV-DNQXCXABSA-N 451.010 5.046 0 40 JKAB Cc1nc(Nc2ncc(Cc3ccccc3)s2)cc([C@@H]2CCCN(C(=O)Cc3ccccc3)C2)n1 585262681 SHBXPEGDETUDSN-HSZRJFAPSA-N 483.641 5.525 0 40 JKAB CCc1nccn1CCCOc1cccc(CN2CCC[C@](O)(COc3ccc(C)cc3C)CC2)c1 585272311 SHHWZQPYXHJMIK-SSEXGKCCSA-N 491.676 5.327 0 40 JKAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCn3ccnc3C)cc2)CC1 585274107 RLDIRVWYQIEGSJ-NDEPHWFRSA-N 463.622 5.029 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cccc4cc[nH]c34)CC2)C1 643573298 AMUSGHDIFIZNIC-UHFFFAOYSA-N 487.688 6.154 0 40 JKAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCC(C)(C)c3ccc(F)cc3)ccc21 643583373 AYNFUBNCRKNAJQ-UHFFFAOYSA-N 481.656 5.576 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1 786826 KDXBRNTUWJQQHA-UHFFFAOYSA-N 481.984 5.711 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)Nc2ccc(C)cc2)cc1 884255 JVQJWGNDBNYHGD-UHFFFAOYSA-N 471.626 5.861 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccc(C)c(Cl)c3)cc2c1 914157 NFNXJUGLRNUZCT-UHFFFAOYSA-N 487.046 5.505 0 40 JKAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cccc(Cl)c1C 917418 XDYMIIHKXIXBDW-UHFFFAOYSA-N 483.947 5.622 0 40 JKAB CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1ccc(Cl)c(Cl)c1 1107196 VDIRFPCACJJHEU-UHFFFAOYSA-N 490.383 5.890 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 1331832 ONFBLMCCAZUAPV-NDEPHWFRSA-N 497.620 5.340 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1C 1332255 XGKRZNRYNRNBKB-XMMPIXPASA-N 476.690 5.445 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(C(C)=O)cc2)ccc1OCc1c(Cl)cccc1Cl 1787334 LXGHGCDFZGOHEK-NTUHNPAUSA-N 470.352 6.436 0 40 JKAB Cc1ccc(NC[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)c(C)c1 1821780 HOFCPBAQMMFYFC-GDLZYMKVSA-N 496.654 8.218 0 40 JKAB CCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1829026 CHRSFXYDSNCNEW-QGZVFWFLSA-N 454.621 5.003 0 40 JKAB Cc1ccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)c(C)c1 1953975 HXBQXNDZVIBQMX-UHFFFAOYSA-N 473.960 5.295 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)C(C)(c1ccccc1)c1ccccc1 2050918 JUQVOUBWAMNRJC-UHFFFAOYSA-N 466.968 7.401 0 40 JKAB CCc1ccc(-c2cc(C(=O)NCc3ccc(OC)cc3)c3cc(Br)ccc3n2)cc1 2105639 QVCPVBZMSUSMJL-UHFFFAOYSA-N 475.386 6.165 0 40 JKAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1c1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1 2129375 CYOWYABXOAPZND-MRXNPFEDSA-N 487.384 5.323 0 40 JKAB biogenic Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1 2182385 YSUKBOTWMBAMNF-GOSISDBHSA-N 450.604 5.983 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)cc2)N2NC(SC)=NC2=N3)cc1 2251847 YGLDGQVXRVCMMX-RPBOFIJWSA-N 484.581 5.199 0 40 JKAB CCCCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccccc2F)c2ccccc21 2290248 GJFVOGZEWGLACU-ZBLYBZFDSA-N 458.577 6.919 0 40 JKAB C=Cc1ccc(COc2ccc(-c3nc(N)nc(C(F)(F)F)c3-c3ccc(Cl)cc3)c(O)c2)cc1 2347436 NEGBDAPYKOFWBY-UHFFFAOYSA-N 497.904 6.993 0 40 JKAB biogenic O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 2625010 LGSUXTZCFILVSF-HHHXNRCGSA-N 484.983 6.419 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 2640490 PJQCWZRSPHTCAH-HNNXBMFYSA-N 481.961 5.447 0 40 JKAB Cc1ccc(NC(=O)c2cc(C(=O)OC(C)C)c(NC(=O)c3csc(C)c3)s2)c(C)c1 2749622 FUGSGJVOGRYGKV-UHFFFAOYSA-N 456.589 5.805 0 40 JKAB CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(-c2ccc(CC(C)C)cc2)nc2ccccc12 2753483 WRGODCDSPMINHC-UHFFFAOYSA-N 486.637 7.153 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3011131 ZPEXODJSPVBAMZ-RDTXWAMCSA-N 498.383 5.543 0 40 JKAB Cc1ccc(N[P@@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C)cc1C 3197808 JHPAEOWDJBWQOJ-UMSFTDKQSA-N 473.492 5.891 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 3220465 VCRRLLAUEFOYSP-MHZLTWQESA-N 490.386 7.126 0 40 JKAB COc1cccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(-c3ccccc3)cc2)c1 3223924 IYHQVQPFIKTDDU-UHFFFAOYSA-N 476.532 5.305 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3ccc(C)cc3Cl)c3ccccc3n2)cc(OC)c1OC 3229349 SNAVSGXWQUDYIA-UHFFFAOYSA-N 462.933 6.142 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1 3285784 QKALUAVFJQHSNU-UHFFFAOYSA-N 466.946 5.811 0 40 JKAB COC(=O)c1sc2nc(C)nc(S[C@@H](C(=O)c3ccc(C)cc3)c3ccc(C)cc3)c2c1C 3306432 DVNGPEYWMHKTRO-HSZRJFAPSA-N 476.623 6.428 0 40 JKAB c1ccc(Oc2ccc(Oc3nc(-c4cccnc4)nc4sc5c(c34)CCCC5)cc2)cc1 3334266 DDGIQGVDOJDFKI-UHFFFAOYSA-N 451.551 7.217 0 40 JKAB O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)Nc1ccc(Cl)cc1C(F)(F)F 3359577 BWKULMRDQMRGOV-UHFFFAOYSA-N 451.803 5.746 0 40 JKAB COc1cccc(-c2nc(CC(=O)O[C@@H](C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)cs2)c1 3372676 VTCHBZBFYNPWGL-AREMUKBSSA-N 486.593 5.901 0 40 JKAB O=C(c1ccco1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1 3653882 YAHHLOIIDJEZMV-UHFFFAOYSA-N 485.926 5.290 0 40 JKAB O=C(Oc1ccccc1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccs1 3654115 OPXWRZYDTYIWQC-UHFFFAOYSA-N 483.548 5.464 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C)c(C)c4)cc3n2)cc1 4122936 RPLHAOSIBRHMPZ-UHFFFAOYSA-N 457.578 5.209 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)Nc4ccccc4)c(N)c23)cc1 6246412 RIWITOZOFOZFSB-UHFFFAOYSA-N 465.578 6.782 0 40 JKAB Cc1ccc(-n2c(CNc3cccc(Cl)c3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1 6280219 RVJCDVCCJFBMFN-UHFFFAOYSA-N 483.424 6.470 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC3CCCCC3)cc12 6321855 PXOIUDIMYHNKID-UHFFFAOYSA-N 451.611 5.493 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)c2ccccc2)cc1C 8451487 BQNKEDDTNWAWLR-REUBFRLUSA-N 493.559 5.540 0 40 JKAB O=C(Nc1ccc(O)c(-c2nc3cc(NC(=O)C4CCCCC4)ccc3o2)c1)C1CCCCC1 8456750 CUVUKXUUIXMENP-UHFFFAOYSA-N 461.562 6.238 0 40 JKAB COc1ccc(-c2[nH]c(-c3ccc(F)cc3)nc2SCC(=O)Nc2ccc(OC)c(OC)c2)cc1 8594666 ZILURPDOVSZSHP-UHFFFAOYSA-N 493.560 5.639 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3ccccc3F)c(S(=O)(=O)c3ccccc3)c2N)c(C)c1 8609720 ZTLDFZHISWPKKJ-UHFFFAOYSA-N 480.586 5.894 0 40 JKAB CCOC(=O)c1sc2nc([C@H](C)Sc3nc4ccccc4n3C(C)C)[nH]c(=O)c2c1C 8706449 BVKSOWSBIXSPLX-ZDUSSCGKSA-N 456.593 5.254 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc(-c3ccco3)n2CC(C)C)c2ccccc2)c1 8723900 NFEHUEYUPZSDCU-HSZRJFAPSA-N 474.586 5.869 0 40 JKAB Nc1c(C(=O)c2cccs2)sc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c12 8809579 VWOJOTACIAZJGP-UHFFFAOYSA-N 453.013 7.220 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1F)c1ccc(Cl)cc1Cl 8810547 IBJHWPGMYAJFIO-UHFFFAOYSA-N 475.275 5.464 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1F)c1ccccc1F 8810679 BBEVJQMUBYWUKS-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)cc3n2)cc1 8831197 LKSWKIYPJYNLRV-UHFFFAOYSA-N 473.602 5.205 0 40 JKAB COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1Br 8834500 OGXZJNWFGMHDFS-MRXNPFEDSA-N 483.236 5.201 0 40 JKAB COc1ccc(N2C(=O)[C@H](CSc3ccc(Br)cc3)[C@H]2c2ccccc2)cc1 8888268 HYYCRDQVBZMYOM-FGZHOGPDSA-N 454.389 5.954 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccc(OC)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9041553 NPIORAZRLXIAIE-YTMVLYRLSA-N 456.586 6.897 0 40 JKAB Cc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccc(Cl)cc2)cc1 9126101 QKGFXRKRAQHGJB-UHFFFAOYSA-N 459.962 6.238 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 9142386 YPAXGFHQFNSUHA-UHFFFAOYSA-N 468.003 6.061 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3cccc(F)c3)sc2c1 9187174 JMWQUAFPIILIFQ-QHCPKHFHSA-N 486.524 5.999 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C(F)(F)F)cc3)C2=O)cc1Cl 9234675 ZMHAJTVFCKFECO-LZYBPNLTSA-N 454.857 5.342 0 40 JKAB CCOc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)c1ccc(Cl)cc1 9250207 PAMNBBHYFKODGT-UHFFFAOYSA-N 454.979 5.978 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(C)cc2)cc1 9273798 MKYCLVIVKBCKOE-UHFFFAOYSA-N 458.587 5.681 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3OC)nnc2-c2ccccc2)cc1 9309224 UWWOYNIGWCFMFR-UHFFFAOYSA-N 474.586 5.381 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccc(Cl)cc2)cc1 9309570 UKHBIQHYIDYHOG-UHFFFAOYSA-N 494.960 5.056 0 40 JKAB CCOc1ccccc1-n1nnnc1SCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 9386661 MQIZWGDVNJAKSP-HSZRJFAPSA-N 464.522 5.100 0 40 JKAB O=C(NCc1nnc(SCc2cccc(F)c2)n1C1CCCCC1)C12CC3CC(CC(C3)C1)C2 9390919 BLFBTEXVVBWFQG-UHFFFAOYSA-N 482.669 6.047 0 40 JKAB CCOc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2ccc(F)cc2Cl)cc1O 9410103 FLCSCHUQMZEVCA-UHFFFAOYSA-N 481.911 5.994 0 40 JKAB biogenic CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9435373 VUGJPKNOBNNJOA-UHFFFAOYSA-N 477.001 5.417 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2N=CNC2=N3)cc1 9450084 YQNJJGWMNKCCSV-DNQXCXABSA-N 476.964 6.005 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1 9478080 PGOJCCLOAYVJFC-SFHVURJKSA-N 492.655 5.268 0 40 JKAB COc1cccc(-c2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)c(-c3ccc(C)cc3)[nH]2)c1 9512806 DGXJFIHEHCEZPW-UHFFFAOYSA-N 489.597 5.809 0 40 JKAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCc2sccc2[C@H]1c1cccs1 9515373 YDWZRNWJASKRIK-NRFANRHFSA-N 455.992 5.620 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCC[C@H]2c2nc3ccccc3s2)C1 9583314 WOIGRSIGGOFFPV-XLIONFOSSA-N 453.995 5.166 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)Nc2cc(C(C)(C)C)no2)nnc1-c1cccnc1 9646565 TWRFGSNQEOUWAF-UHFFFAOYSA-N 476.606 5.469 0 40 JKAB Cc1nc(-c2cccc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)c2)cs1 9712003 JELSTJHCTLTUGE-UHFFFAOYSA-N 475.595 5.122 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)cc2)cc1 9789121 LNLVUDIORQATLE-UHFFFAOYSA-N 499.596 5.136 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)NC(c1ccccc1)c1ccccc1 9867657 DOGGVPJENIKRFY-SFHVURJKSA-N 472.589 5.806 0 40 JKAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)Nc1ccccc1Cc1ccccc1 9876731 RGCGNYOLWISMFH-UHFFFAOYSA-N 497.668 5.575 0 40 JKAB Cc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4cccc(Br)c4)nc32)cc1C 9934566 DEPMIKLSZOMPTA-UHFFFAOYSA-N 460.297 6.794 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)nnc2-c2ccccc2)cc1C 10212516 UNOLCYHDNDEGBW-GOSISDBHSA-N 453.571 5.641 0 40 JKAB CN(Cc1cccc(Cl)c1)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 11385844 LITGFOPZUXCPQI-UHFFFAOYSA-N 488.396 5.095 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCc1ccc(-c2ccccc2)o1 11650508 MHSLXAPMXRBVEG-UHFFFAOYSA-N 470.525 5.787 0 40 JKAB O=S(=O)(c1cccc(Cl)c1)n1nccc1/C(=C\c1ccccc1)Oc1ccc(Cl)cc1 12338632 FVXBDQKYXBKDJO-HZHRSRAPSA-N 471.365 6.004 0 40 JKAB CN1/C(=C2\C=NN(c3ccccc3)[P@@]2(=Nc2ccccc2)N2CCOCC2)C(C)(C)c2ccccc21 12524637 AGGZKDPGRYXUNU-QHLGXQIQSA-N 497.583 6.827 0 40 JKAB COc1ccc(Cn2c(-c3ccc4c(c3)OCCO4)cs/c2=N\c2ccc(F)cc2)cc1OC 12549342 XBHGOGLJDASCKJ-SGEDCAFJSA-N 478.545 5.425 0 40 JKAB CCCCCCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nc2ccccc2c1=O 12623601 JRPSEMCBJUOGKJ-UHFFFAOYSA-N 477.674 5.550 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nc3sc(C)c(-c4ccc(F)cc4)c3c(=O)[nH]2)c1 12737998 XJZPHLQYCQMMDJ-CQSZACIVSA-N 481.574 5.421 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 12882912 KBMGTOVIBZSUSU-ROUUACIJSA-N 493.069 5.637 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1ccc(OC(C)C)cc1 12894658 VRWPVTZJLHBYGA-UHFFFAOYSA-N 474.966 5.189 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(C)c2)c1OC 13026063 QPHDQMGAKDKGTP-DEOSSOPVSA-N 462.546 5.052 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C(C)C)cc2)cc1 13026732 LILVNPSGDBKHRW-MHZLTWQESA-N 472.585 6.053 0 40 JKAB COc1cccc(-c2nn(CN(C)Cc3ccc(Cl)cc3)c(=S)n2-c2ccc(C)cc2)c1 13097978 GYSBESXULFTXPO-UHFFFAOYSA-N 465.022 6.130 0 40 JKAB O=C(CCCCc1nc2ccccc2s1)N(C[C@H]1CCCO1)c1nc2ccccc2s1 13109133 RTPRBCMTKQCVGE-QGZVFWFLSA-N 451.617 5.831 0 40 JKAB C[C@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)N[C@@H]1CCCc2ccccc21 13120727 BXMDKIZCOMBPOH-SCLBCKFNSA-N 458.381 5.174 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OC3c4ccccc4-c4ccccc43)cc2)C1 13149420 KLKYRKFTUGOGIT-KDURUIRLSA-N 461.583 5.280 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499563 RMSKFASFULFPKS-HHHXNRCGSA-N 484.648 5.790 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13500077 SMCKRYOEVNADJA-XMMPIXPASA-N 478.685 5.953 0 40 JKAB CCOc1cc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3[C@@H]2c2ccc(F)cc2)cc(OCC)c1OCC 13555726 ULZQLHQFKVEFIF-ULNCZQIZSA-N 485.596 5.530 0 40 JKAB CC[C@](C)(CCNC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1ccccc1OC)c1ccccc1 13752212 SYWVXIKVEJDSOS-GRKNLSHJSA-N 473.657 6.879 0 40 JKAB COc1ccc([C@@H](NC(=O)CN[C@@H](C)c2ccc(Br)cc2)c2ccccc2)cc1 14095124 TWYOVEKATKSKIA-XDHUDOTRSA-N 453.380 5.014 0 40 JKAB CCCNS(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1OC 14291969 JNBMSBRZUSLVFG-UHFFFAOYSA-N 474.966 5.082 0 40 JKAB Cc1nn(-c2nc3ccccc3[nH]2)c2c1[C@@H](c1ccc(OCc3ccccc3Cl)cc1)CC(=O)N2 15084801 RLEAYESIODVPNF-HXUWFJFHSA-N 483.959 5.764 0 40 JKAB CC(C)(C)C1CCC(OC(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)CC1 15133392 SXVJEJOSTGDIRQ-UHFFFAOYSA-N 458.396 6.463 0 40 JKAB O=C(Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21)Nc1ccccc1F 15680849 GVMFNWHREQNTNV-UHFFFAOYSA-N 456.926 5.046 0 40 JKAB COc1ccc(S[C@@H](CC(=O)c2ccc(Br)cc2)c2ccccc2)cc1OC 16227566 YVGCRMGOAFHSTQ-QHCPKHFHSA-N 457.389 6.573 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)c3cccc(NC(=O)c4ccc(C)cc4)c3)c2)cc1 16292055 MZUFJZMZBUBZSZ-UHFFFAOYSA-N 484.577 5.641 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccc(OC)c(OC)c2)N1c1ccccc1 16682613 XBBQSCCBPIYIBC-DEOSSOPVSA-N 465.937 5.259 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1N[C@H](NC(=O)c1ccccc1)C(=O)c1cccs1 16735288 FCUKMCQZVYAYAG-QHCPKHFHSA-N 490.606 5.704 0 40 JKAB Cc1ccc(C)c(CSc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)c(C)c2)c1 16758077 PLTHRYIVQKLXRQ-UHFFFAOYSA-N 470.041 7.958 0 40 JKAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(Cl)cc2)c(OC)c1 19625186 HQEINFWBEIZCLH-DEOSSOPVSA-N 474.948 5.635 0 40 JKAB FC(F)(F)c1cc(-c2ccco2)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 19894413 YEHZMWHOENURBZ-UHFFFAOYSA-N 464.491 5.667 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(CSc3nnc(-c4ccc(Br)cc4)o3)o2)cc1 19927952 XLMYJPRTNIWTGL-UHFFFAOYSA-N 471.380 6.139 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 20044282 CNSYLFZRCCMFJO-UHFFFAOYSA-N 458.580 5.156 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)ccc1-c1ccc(CO)o1 20150868 ZSTZLZWXZRLPIJ-XYOKQWHBSA-N 463.917 6.321 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@@H]3C)cc2)c(C)c1 20357045 OYBBWRAQCDBKRD-SFHVURJKSA-N 483.634 5.781 0 40 JKAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1 20453451 XBBXJSJRPKQURG-SFHVURJKSA-N 472.994 5.472 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 20494434 NUXLSJANMCRONF-OAQYLSRUSA-N 496.482 5.441 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N1c1cccc(C(F)(F)F)c1 20573807 YDMRIZHKWFVPNS-HSZRJFAPSA-N 488.918 5.838 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccc(OC)c(OC)c3)CC2)N=C1c1ccc(OC)cc1 20578509 UVWIJKKCJNARHI-UHFFFAOYSA-N 496.633 5.081 0 40 JKAB CCOc1cc([C@@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)ccc1OC(C)C 20851425 KSEOQJWDTVKHTQ-SFHVURJKSA-N 454.364 6.262 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1Cl 21005661 YKQSFPWJGANYDH-XMMPIXPASA-N 494.378 6.341 0 40 JKAB CCOc1ccc([C@H](CNC(=O)c2ccc(OC)c(Cl)c2)c2c[nH]c3ccccc23)cc1OC 21789302 WBCZIRIWYAQRLF-FQEVSTJZSA-N 478.976 5.799 0 40 JKAB COc1cc(/C=C/C(=O)OCC(=O)N[C@H](c2cccs2)C(C)C)ccc1OCc1c(C)noc1C 22065992 MNUUUPFZGUCEGV-OXXZUKKGSA-N 498.601 5.010 0 40 JKAB COc1cc(C(=O)Nc2c(C)cccc2C(C)C)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253713 WAKNSPOIIGGQQO-UHFFFAOYSA-N 496.629 5.354 0 40 JKAB Cc1ccc(N2CCC[C@H](C(=O)N(Cc3nc(-c4ccc(Cl)cc4)no3)C(C)C)C2)cc1 22255906 DJQXKZFEJGNTRR-FQEVSTJZSA-N 452.986 5.352 0 40 JKAB Cc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22277026 DEGKACKHBNBVQZ-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N[C@@H](C)c3cc(C)c(C)cc3C)cc2)cc1 22537718 LIEZHTOXXFCSOG-QFIPXVFZSA-N 464.631 5.531 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc5ccccc5c4)cc3n2)cc1 22574033 QZZLFTOUDHARLY-UHFFFAOYSA-N 464.569 6.242 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2Cl)cc1 23054930 BORIWNIBTHJSLY-UHFFFAOYSA-N 479.783 5.180 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)cc1 23228802 QQWHJBWAQGPMQP-UHFFFAOYSA-N 492.963 5.308 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)o1)N(Cc1ccc(F)cc1)C1CCCCC1 24830416 CDHYHONDGIFWHO-UHFFFAOYSA-N 490.000 5.895 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)c1 24842458 OLTWSLLGCRZEGT-JOCHJYFZSA-N 461.493 5.332 0 40 JKAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 25044662 RSUPYRBVYCTAHG-UHFFFAOYSA-N 475.858 5.387 0 40 JKAB COc1ccc(Cl)cc1CN1CCN(c2cc(C)nc3c(-c4ccccc4Cl)c(C)nn23)CC1 27585538 VVNBYIXJUMPZMU-UHFFFAOYSA-N 496.442 5.651 0 40 JKAB CCOc1ccc([C@@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)c2c[nH]c3ccccc23)cc1OC 27663770 NNHJPFNEKNFHNS-LKFWSGHNSA-N 472.629 6.040 0 40 JKAB CC[C@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C)cc1 30852593 BBUSHQIOJNIQPR-IBGZPJMESA-N 457.423 5.116 0 40 JKAB COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c4ccccc4)C=C3C)o2)cc1 30883639 RQULVZUDDILZCU-HWBMXIPRSA-N 495.645 5.121 0 40 JKAB biogenic,in-vitro COc1ccc(-c2noc(-c3sc(NC(=O)c4ccc(OC(C)C)cc4)nc3C)n2)cc1 31814239 JEMJBIRIAVLRGU-UHFFFAOYSA-N 450.520 5.217 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c1 32116565 WWFJJDSFXPMMFE-UHFFFAOYSA-N 454.379 5.258 0 40 JKAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(Cl)cc3)N(c3cc(C(F)(F)F)ccc3Cl)[C@H]2C1 32639675 ATTHZVOVBYUFEF-RDJZCZTQSA-N 495.375 5.287 0 40 JKAB CSc1cccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cccc(C)c3n2)c1 33026559 WFGOHUCMNWCMKV-UHFFFAOYSA-N 462.600 5.661 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2C(F)(F)F)S/C1=C/c1cccc(Br)c1 35647530 OKVJGBZSKPPZKN-VGOFMYFVSA-N 461.690 6.013 0 40 JKAB Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)CC2)cc1 39748054 HVHHMKQAGMWXID-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Br)cc4)ccc3o2)c1 40717325 OJZDBJYHUWEIDY-UHFFFAOYSA-N 482.359 5.393 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3cc(Cl)ccc3Cl)c2)cc1 44945898 ALQZGZDOGVIHAD-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CC(=O)c1sc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)nc1C 51330460 XFNWMGBBUYGBNP-QXKSOBMFSA-N 463.553 6.733 0 40 JKAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1Cl 57286433 TYGSYNWTOADMCS-VWLOTQADSA-N 493.991 5.085 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=O)c3ccc(Cl)c(Cl)c3)cccc2c1Cl 57313641 OQWIWXVANZDMBM-UHFFFAOYSA-N 455.794 6.642 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)c4cccc5c(Br)cccc45)c3)nn12 57316887 VIMGJPGVRQBRAU-UHFFFAOYSA-N 478.375 5.583 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1 59417585 GZAOMNNDTWQJSZ-UHFFFAOYSA-N 495.113 8.409 0 40 JKAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc(Br)cc1)C(=O)OC2 62001633 DDDUIZHMHNZEKR-YIXHJXPBSA-N 474.351 5.050 0 40 JKAB biogenic COc1ccc(OC)c(-n2c(SCc3ccc(F)cc3Cl)nc3ccccc3c2=O)c1 67258976 OXOBVJZWNSCFNM-UHFFFAOYSA-N 456.926 5.488 0 40 JKAB CCC(=O)N1N=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 69375089 BMWRHVNUZLXLCI-HSZRJFAPSA-N 486.597 5.706 0 40 JKAB c1ccc2c(c1)C1C3=C4C5c6ccccc6C(c6ccccc65)[C@H]4[C@H]4CCCC[C@@H]4[C@H]3C2c2ccccc21 71782678 RRBWENYMZIHSCD-YAWYMSTLSA-N 488.674 8.917 0 40 JKAB CC1(C)C=C(CO)[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@H](O)C(C)(C)CC[C@]3(C(=O)O)CC[C@]21C 96023617 ABBHOGULYDHHCV-XENLZXDWSA-N 470.694 5.982 0 40 JKAB biogenic CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 96791734 MHVHYYNMBVRZLE-VJGNERBWSA-N 486.568 5.234 0 40 JKAB COc1ccc(CN2C(=O)/C(=C/c3ccc(OCC(C)C)c(OC)c3)c3ccccc3C2=O)cc1 97990733 IXPVADJONCPUSB-MFKUBSTISA-N 471.553 5.462 0 40 JKAB O=C(Nc1nnc(Cc2cccc(Br)c2)s1)C(c1ccccc1)c1ccccc1 98086581 CGNWBKYKQUSDGE-UHFFFAOYSA-N 464.388 5.662 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)/C(=C\Nc2cccc(OC(F)(F)C(F)F)c2)[N+](=O)[O-])cc1 100074145 XTBYPFIIWKAIMM-ATVHPVEESA-N 476.448 5.182 0 40 JKAB CC(C)c1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 101094623 AGNLDINYOVKOJX-NHNLOJCESA-N 455.986 5.534 0 40 JKAB O=C(c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 101249134 BKHVCYWSAVRDQA-KBPBESRZSA-N 462.855 5.040 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2cc(Cl)ccc2C)cc1 113934467 NEBBHRKTFXNQSB-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB CCSC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118929438 YHZGZGRZDIHNML-SCIWQTMTSA-N 460.724 7.193 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118935357 VHRIXMXSBYDCAY-NAVCKDPZSA-N 484.809 9.376 0 40 JKAB O=[N+]1c2ccccc2N(O)[C@@H](CSc2nc3ccccc3[nH]2)[C@H]1CSc1nc2ccccc2[nH]1 140787898 RLKVZDXJNCDWMU-FCHUYYIVSA-N 489.606 5.381 0 40 JKAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)[nH]2)c1 216051098 UWPNDPGZMYHHAU-UHFFFAOYSA-N 465.362 5.075 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 222479761 FOQCRCWTIWXSLD-AREMUKBSSA-N 493.047 5.402 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 222502452 SWXWPHRETCZUDC-MBSDFSHPSA-N 477.070 5.304 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 222541422 QCIDMUPBALAOIG-OAQYLSRUSA-N 451.394 5.013 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 222788584 OKVSKBDAIDTRQK-OAQYLSRUSA-N 485.839 5.666 0 40 JKAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)C(c4ccccc4)c4ccccc4)cc32)cc1 222935386 UOYABLKSGHRMJO-UHFFFAOYSA-N 462.549 5.669 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222947566 NYUPCFQKMFKMCF-KRWDZBQOSA-N 481.489 6.116 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 222969221 CYESRKSVFOFTIC-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 223180387 ORYPWFHYESLLFZ-MUUNZHRXSA-N 488.697 5.621 0 40 JKAB CC[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1)c1ccccc1C 223267686 MJJVZCUMLBTXHO-NCJDQSJGSA-N 464.587 5.112 0 40 JKAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223363780 JOGPDDKDBUPRKE-HHHXNRCGSA-N 463.021 5.959 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)C(C)C)cc1 223418390 DOUUWTNRMHNFII-VWLOTQADSA-N 464.993 5.391 0 40 JKAB O=C(NCc1cccnc1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223427439 UBIIZGZLMKRFEI-LJAQVGFWSA-N 498.026 5.754 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2-c2cccnc2)cc1 223791717 DCKZRLKTVJZLHI-RPBOFIJWSA-N 455.587 5.152 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Br)c(C)c1 223829516 IDRXZKCNAFWBHV-KRWDZBQOSA-N 495.845 5.042 0 40 JKAB C[C@@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(S(C)(=O)=O)cc1 223876554 MSZRYRABROLKJL-JOCHJYFZSA-N 490.669 5.036 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223965317 ABICVUBXCASSTJ-UIOOFZCWSA-N 485.613 5.277 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223965376 ABICVUBXCASSTJ-FTJBHMTQSA-N 485.613 5.277 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2cccc3ccccc23)c1 223971945 AINIPSUBZWNCTR-XHPQRKPJSA-N 454.595 5.730 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(Cl)cc1 224023593 BWGSBCURMJMHKF-AREMUKBSSA-N 495.088 5.907 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224179656 QTZLSBTUMCVKKI-LJAQVGFWSA-N 498.711 6.472 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 224188403 YJRBHNMYTPAELS-AREMUKBSSA-N 477.048 5.827 0 40 JKAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NCC(C)C)cc1 224200983 KBZNYEAWMYUHQG-QFIPXVFZSA-N 485.628 5.078 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 224233089 IUXTZWHDYVEWBL-DEOSSOPVSA-N 456.627 5.234 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224234291 XSCXGZWIOYMTCE-QFIPXVFZSA-N 477.048 6.052 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccc(C)c(C)c1 224290570 LJNVCTNVKUSPSD-UHFFFAOYSA-N 458.327 6.045 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 224347164 JPSHRXRBBRDCRN-DQEYMECFSA-N 492.069 7.219 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 224356519 HNOTYLZEZSZBDU-VWLOTQADSA-N 481.011 5.576 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224447986 OLXBGCCGDKDCJP-ZEQRLZLVSA-N 473.529 5.664 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846379 MFMIUIZBNOGUSW-AREMUKBSSA-N 497.466 6.009 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)ccc1F 224909177 FXKWFQAFSMSBBD-IZLXSDGUSA-N 478.596 6.650 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)ccc1F 224911302 KKCNNLJYCMMWBH-BJKOFHAPSA-N 473.529 5.664 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225005568 VEXUXUJAFJVUOL-DEOSSOPVSA-N 473.082 5.830 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 225126495 OBCWXMUQSFRIFS-INIZCTEOSA-N 497.850 5.892 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1 225170311 ZQUBCWYWOCIFAQ-QGZVFWFLSA-N 495.458 5.155 0 40 JKAB O=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2ccc(F)cc2Cl)n1Cc1ccccc1 225543367 GWXMLWIHGNZHLI-UHFFFAOYSA-N 475.976 6.525 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225757117 JPXJLZFPJIEHPP-LJAQVGFWSA-N 486.656 5.349 0 40 JKAB COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c1 226355175 VNAKYGBHPPJPQN-UHFFFAOYSA-N 452.532 5.078 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12 251984842 GVHAYVIYXKDIQR-DLQYFKQDSA-N 453.582 5.530 0 40 JKAB COC(=O)c1ccc2c(c1)[C@H]1O[C@@H](C)[C@@H](c3ccccc3)C[C@@H]1[C@](C)(CCc1ccccc1)O2 257220940 DMXFKPNCRYQLEH-XIEICNNPSA-N 456.582 6.507 0 40 JKAB CC1(C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)CC2)CCN(C(=O)c2ccccc2)CC1 257268849 MNMGXPPZHFDBJW-QHCPKHFHSA-N 469.629 5.349 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)cc1NCc1ccncc1 257273125 NFIZNWNHSLFSDN-DEOSSOPVSA-N 450.586 5.645 0 40 JKAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2cccc(F)c2)CC1)N1CCCCC1 257278913 OEDSAUUTRIFCRM-UHFFFAOYSA-N 472.988 5.183 0 40 JKAB O=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]([C@H](Nc2cccc(F)c2)c2cccc(Cl)c2)C1 257302413 SCWIJLXCGWPDKX-UBFVSLLYSA-N 468.956 5.652 0 40 JKAB C[C@@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCC[C@H]2C)n1)c1ccccc1 260720930 VDHOCMCWHQVOEJ-WOJBJXKFSA-N 452.672 5.283 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccs3)cc2Cl)C1 260911663 CPOYYFKFEZRLKX-ZOQAYDIASA-N 483.106 6.456 0 40 JKAB CCOc1cc(C=O)cc(Br)c1OCc1ccc(OCc2ccccc2)c(OC)c1 408539406 HEHZAUVNZHSBTM-UHFFFAOYSA-N 471.347 5.827 0 40 JKAB Cc1ccc(SCCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408548117 PLDYUOMZBXCNFR-UHFFFAOYSA-N 489.062 5.061 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2C)c1 408615753 CSZFIUAGVHYFIU-UHFFFAOYSA-N 484.621 5.932 0 40 JKAB CCn1c(S/C(=C\c2cccc(Cl)c2Cl)C(=O)O)nnc1-c1ccc(Cl)cc1 408632223 IBAIFHMWZZJQBZ-GDNBJRDFSA-N 454.766 6.143 0 40 JKAB O=C(O)/C(=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)Sc1nc2ccccc2o1 408633355 KBNHPXXFRCPEAV-KSEXSDGBSA-N 495.387 7.355 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C(C)C)c(C)c2)cc1 408675453 ZUAJPCMBDOMQCQ-UHFFFAOYSA-N 496.629 5.644 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)C(=O)c2c(-c3ccc(F)cc3)cc3ccccn23)CC1 408679166 VFMHNWAOOKQTLP-UHFFFAOYSA-N 475.951 5.239 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(F)cc2)c1 408696527 AKRFJLKLIDQMLA-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)cc1C 408748719 BXIQNOGQHXOZPV-KDURUIRLSA-N 479.627 5.324 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)cc1 408986792 PIZUJGRJLMWAIF-WOJBJXKFSA-N 464.656 6.566 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCc2c(C)cc(C)cc2C)=N1 408992530 TXHWYLNFXCRYBA-AREMUKBSSA-N 455.627 6.458 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(C)c(Cl)c3)C2=O)cc1C 409019603 ZWUAVDFLIKCWGR-XKZIYDEJSA-N 479.989 5.731 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(Cl)cc1 409026918 GLYXAQNOBHDWJE-UHFFFAOYSA-N 473.038 5.213 0 40 JKAB COc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccccc1F 409112722 CCJZCBXJAXRWNN-UHFFFAOYSA-N 477.317 5.938 0 40 JKAB COc1ccc(NCc2cc(Br)c(OCc3ccccc3F)c(Br)c2)cc1 409115890 IDTNPTUQWPYYDI-UHFFFAOYSA-N 495.186 6.550 0 40 JKAB O=C(Nc1ccc(Br)cc1)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 409122763 BGZQLHDAAOKRAT-UHFFFAOYSA-N 493.342 5.503 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4C)C3=O)o2)cc1 409158939 YQNMGUNBZWMYDW-MOSHPQCFSA-N 464.568 5.723 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1O[C@H](C)CC 409170734 XLSXUUGDJZHVTH-NWGMWSOJSA-N 488.993 5.591 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1O[C@H](C)CC 409356527 HHECXMVRUVAGDB-IKMPRTQCSA-N 473.978 5.835 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1C 409383094 UKMCVXCWFQZKEX-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(F)c(Cl)c1)c1cn(CCC(C)C)c3cccc(c13)N2 524734937 KOPUOSCQPJUBNU-QHCPKHFHSA-N 465.956 5.680 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3cccc(OCCCn4cc(C)cn4)c3)C2)c1 585270600 GLLBVMSROGRJJI-MHZLTWQESA-N 484.040 5.028 0 40 JKAB CN1C(=O)C=C[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@H](C(=O)Nc5ccccc5C(F)(F)F)CC[C@@H]4[C@H]3CC[C@@H]12 1529084363 YFBLEKKYWFJKBP-ZLPMVUEUSA-N 474.567 5.900 0 40 JKAB CSc1ccc(-c2noc(CSc3nc4cc(F)c(F)cc4c(=O)n3C3CC3)n2)cc1 2087187289 FRJSGUMWYMMCKK-UHFFFAOYSA-N 458.515 5.074 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4Cl)c3n2)c1 883774 ZBBAIPILQIRKJE-UHFFFAOYSA-N 481.261 5.983 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 960048 COSIOPKLYDGTAW-UHFFFAOYSA-N 496.350 5.032 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1013682 HEGDRUKELXFUHN-UHFFFAOYSA-N 471.291 5.713 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1O 1097428 QCMJBJYEQSIOFX-DHDCSXOGSA-N 454.729 5.448 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCc1cccc(OC)c1 1321201 DHDLPZCPMKUWOE-UHFFFAOYSA-N 458.510 5.771 0 40 JKAB biogenic O=C(NC1CCCCC1)[C@@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)c1cccs1 1333537 RTCRMVSMEXVTBN-JOCHJYFZSA-N 456.995 5.827 0 40 JKAB CCC(C)(C)[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(OC)cc4)c4ccccc43)c2C1 1405400 NFEAUYCFARPLPX-GOSISDBHSA-N 477.626 6.937 0 40 JKAB CCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc2c1 1770908 QZCVJHJVSCSNQA-INIZCTEOSA-N 498.453 6.602 0 40 JKAB CCc1ccc(N2C(=O)c3ccc(C(=O)OC(c4ccccc4)c4ccccc4)cc3C2=O)cc1 1861345 ZFUAXIYMXTXKMA-UHFFFAOYSA-N 461.517 5.996 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)sc2c1CCC2 2083891 GZSXGOFASOTPFH-UHFFFAOYSA-N 497.403 6.798 0 40 JKAB CCOc1ccccc1-c1nc(C(=O)NCc2ccccc2OC)cc2c1[nH]c1ccccc12 2122683 JNLCJADVWICOES-UHFFFAOYSA-N 451.526 5.720 0 40 JKAB biogenic COCCCNc1nc(SC)nc2c1sc1nc(-c3ccccc3)c3c(c12)CC(C)(C)OC3 2220152 BPSMAQHADYXSGE-UHFFFAOYSA-N 480.659 5.928 0 40 JKAB COc1ccccc1-c1cnc(N)nc1-c1ccc(OCc2ccc(F)cc2Cl)cc1O 2224013 DUZLSGLXYMMXPB-UHFFFAOYSA-N 451.885 5.479 0 40 JKAB biogenic CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCCN4C(=O)c5ccccc5C4=O)c23)CO1 2240277 GWTRCYCQICCQHI-QHCPKHFHSA-N 485.656 5.043 0 40 JKAB O=C1/C(=C/Nc2ccc3c(c2)OCO3)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 2324267 XMMCSODVIHBONK-XDHOZWIPSA-N 452.388 5.074 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2397214 PYHLFWJPKKVWDB-UHFFFAOYSA-N 491.482 6.339 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)[C@H](c1ccccc1Cl)C[C@H](c1ccccc1)N2 2416782 CMKLQKHSFGONCO-ARNRTBJWSA-N 473.939 5.869 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2c(OC)cccc2OC)cc1 2423760 TUVLZRVRXDZYQA-UHFFFAOYSA-N 488.584 5.729 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccc(OC)cc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1 2431595 AXCPYXJEYFFRLI-UHFFFAOYSA-N 491.591 6.681 0 40 JKAB Cc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccccc2Cl)cc1 2446858 DTEDIAOSNDEMII-UHFFFAOYSA-N 460.817 7.495 0 40 JKAB CCOC(=O)c1c(N[C@@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2678365 JDUWEAAJSJYWII-LJQANCHMSA-N 493.815 5.481 0 40 JKAB COc1cccc(Cn2cc3c(-c4ccc(Cl)cc4)nnc-3c3cc(OC)c(OC)cc32)c1 2691964 SNDCUQDWCSWUFZ-UHFFFAOYSA-N 459.933 5.931 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc(Cl)cc1 2692269 GQPNRLKDMLMVKB-UHFFFAOYSA-N 477.948 6.363 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OC 2703343 XKVHGKJGCKIHGL-NRFANRHFSA-N 462.527 5.187 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccc(C)cc1 2715949 YGBFDLAZSZBZKI-UHFFFAOYSA-N 469.566 5.734 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=S)N(Cc1ccccc1)Cc1ccccc1 2732842 GPMSBNPXORZIET-UHFFFAOYSA-N 475.061 6.601 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc2cc(Cl)cc(Cl)c2oc1=O 2951618 CINXPFVPNUBCHV-UHFFFAOYSA-N 460.700 6.798 0 40 JKAB CN(C(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 3067718 SHHXPBBNCPATKH-DGCLKSJQSA-N 464.233 5.553 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1cccc2ccccc12 3154901 VQNVEIPEKDGWDY-QDBPJBAASA-N 480.361 5.743 0 40 JKAB biogenic COc1ccc(NC(=S)Nc2ccccc2Sc2ncnc3sc4c(c23)CCCC4)cc1 3192710 PGKHKJFYKAZYKG-UHFFFAOYSA-N 478.668 6.539 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)c1ccc(Br)s1 3281869 ZHGNUAXPIPYJDJ-UHFFFAOYSA-N 460.378 5.385 0 40 JKAB COc1cccc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)c1OC 3290016 VEZIRWSSAIDJJJ-JOCHJYFZSA-N 481.383 6.158 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c1C 3294143 GUNXBSUFJUYQJQ-UHFFFAOYSA-N 486.977 5.408 0 40 JKAB C[C@H](OC(=O)C1(c2cccc(F)c2)CCCC1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 3320540 FVBNDLBOQWOTKK-ZDUSSCGKSA-N 457.851 5.880 0 40 JKAB CCN(C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1)c1cccc2ccccc12 3338373 ZZCCPIAKGURTFN-UHFFFAOYSA-N 470.623 6.294 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)C(=O)NCc1ccccc1 3349806 AMRSJGBPPZFLCL-MRXNPFEDSA-N 466.969 5.524 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccccc1Cc1ccccc1 3401558 XVTXAPFYUFODIF-UHFFFAOYSA-N 476.911 5.723 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(Cc3cccs3)n2C2CCCCC2)c1 3506334 SBHGIFIJPPCQTL-QGZVFWFLSA-N 468.648 5.758 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2coc3ccc(C(C)C)cc23)c1 8611889 YQMSRCINNGJOMS-UHFFFAOYSA-N 466.537 7.044 0 40 JKAB COc1ccc(C(=O)N[C@@H]2C=C[C@@H](c3c(C)nn(-c4ccc(C(F)(F)F)cc4)c3C)C2)cc1 8624055 JFXJZLLPJRBWDA-UYAOXDASSA-N 455.480 5.359 0 40 JKAB biogenic,in-vitro COc1cccc(N2C(=O)N3C[C@@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 8789136 OAMOKBZIAFMOAB-KMRXNPHXSA-N 467.525 5.015 0 40 JKAB biogenic Cc1cc(-c2ccccc2)nc(S(=O)(=O)C2CCCCC2)c1S(=O)(=O)c1ccc(Cl)cc1 8855499 LRDBDYHPLVQTBO-UHFFFAOYSA-N 490.046 5.650 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4OC)nn32)cc1 9185436 JHYAANJLUSJRFW-BISDYELISA-N 481.556 5.094 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccco1)c1c(ncn3nc(-c4cccnc4)nc13)O2 9187104 BEBQCYAQMNFWDO-FQEVSTJZSA-N 481.903 5.213 0 40 JKAB O=C(CSc1nnc(C(c2ccccc2)c2ccccc2)o1)Nc1ccc(Cl)cc1Cl 9199942 PONZJRGFRPNOCU-UHFFFAOYSA-N 470.381 6.287 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\Nc3ccc(SC(F)F)cc3)c3ccccc3C2=O)c(C)c1 9236552 BNYAFYZVRLVWCA-STZFKDTASA-N 450.510 6.258 0 40 JKAB Fc1ccc(Br)cc1-c1nc2ccc(Cl)cn2c1Nc1ccc2c(c1)OCO2 9289300 JMTLZPWFKLWDPR-UHFFFAOYSA-N 460.690 6.029 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](C)Sc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3 9308028 MEWQZDBDPFYIDZ-AWEZNQCLSA-N 494.642 5.527 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)c3oc4ccccc4c3COc3ccccc3)CC2)c(F)c1 9379201 VPUKQJWXPVSEOY-UHFFFAOYSA-N 472.516 5.316 0 40 JKAB CCCCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1 9382931 STJMFZNVNDTRNV-UHFFFAOYSA-N 464.538 5.603 0 40 JKAB O=C(NCCn1cc(SCc2ccc(Br)cc2)c2ccccc21)c1ccccc1 9391810 GBSNJEXPETXJCY-UHFFFAOYSA-N 465.416 6.126 0 40 JKAB CCSc1ncc(Cl)c(C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)n1 9431809 WEPVVSVWNQCEJJ-RMKNXTFCSA-N 450.014 5.151 0 40 JKAB CCOc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccc(OC)c(OC)c2)cc1 9457806 ZQXICJSLFWKNSP-UHFFFAOYSA-N 472.541 5.099 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1 9471588 SYDQJPRGIOPDIL-ZEWPVNIHSA-N 463.986 6.478 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCc3ccncc3)c2c1C 9562578 IEJQQFQMDBVGKJ-UHFFFAOYSA-N 450.589 5.476 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)cc1 9632592 MNRVBEFDASJFBT-ICFOKQHNSA-N 454.482 5.119 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12 9633514 QINAJEVAJRMCCL-UHFFFAOYSA-N 490.563 5.808 0 40 JKAB CC(C)c1ccc(-c2cc(=O)c3cc(NC(=O)c4ccccc4Br)ccc3o2)cc1 9660266 XQJUUBJFIDQAGM-UHFFFAOYSA-N 462.343 6.598 0 40 JKAB biogenic CCCOc1ccc(C(=O)Nc2scc([C@H]3COc4ccccc4O3)c2C(=O)OCC)cc1 9660272 PDDJWMYWKQIYPR-OAQYLSRUSA-N 467.543 5.478 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccnn1C1CCCC1 9716126 HVHMQERKWZJWSG-UHFFFAOYSA-N 479.997 5.025 0 40 JKAB CCOC(=S)SCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(OC)cc2)c(C)s1 9724317 NYFGOUSYWNBKGD-UHFFFAOYSA-N 472.657 5.715 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(CCOc2ccc(Cl)cc2)c2ccccc12 9805577 APENLJPREZUTIS-UQQQWYQISA-N 488.012 5.978 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(Cl)ccc4Cl)cc3)CC2)cc1 9892177 HRJRFJMXUPWCOS-UHFFFAOYSA-N 468.384 5.517 0 40 JKAB O=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1ccccc1Cl 9906693 PKPURMWYUAQEDF-UHFFFAOYSA-N 484.668 5.090 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 10110514 DOGZJZUXBCWGFU-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c1 10369325 IRSVELKGETYVGC-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2C)c1 11198490 VOSBYRLWBUKWSM-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(C(F)(F)F)cc2)n1 11855596 DJJDKTPDBAGMQR-UHFFFAOYSA-N 473.480 5.079 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccc(Cl)cc1Cl 12034008 QYZPUWPSCQIOEU-UHFFFAOYSA-N 479.360 5.526 0 40 JKAB Cc1ccc(OCCn2c([C@@H]3CC(=O)N(c4c(C)cccc4C)C3)nc3ccccc32)c(C)c1 12062040 JJGKOVGXRSXVQL-HSZRJFAPSA-N 453.586 5.869 0 40 JKAB COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3ccccc3SC)nc12 12345325 NPPBKHMTIFQLFU-UHFFFAOYSA-N 450.029 5.279 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1cccc(S(=O)(=O)N2CCCC2)c1 12421520 MJPKPAICIFTUTB-UHFFFAOYSA-N 482.414 5.154 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 12476844 ZQHDMSIOZALGOG-DEOSSOPVSA-N 454.567 5.242 0 40 JKAB CC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)CNC(=O)c1cccs1)c1cccc2ccccc12 12490483 OUOOCNKUNMGYRC-SANMLTNESA-N 499.636 5.320 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1cccc(Cl)c1)OCc1ccccc1 12624859 UJBWXCUPBMVEHJ-XMMPIXPASA-N 490.943 5.085 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1-c1ccccc1C 12636090 QYNDVYMLJZBERW-ICSRJNTNSA-N 479.650 5.045 0 40 JKAB COc1ccc(C(=O)C2CCN(C(=O)CCc3ncc(-c4ccccc4Cl)o3)CC2)cc1 12744861 JRLSTMGZIMJKDP-UHFFFAOYSA-N 452.938 5.058 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)NC[C@H](c1ccccc1)N1CCCC1 13013067 MYEIYRBEYIAFEM-HHHXNRCGSA-N 480.612 5.174 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCCO3)cc1 13026740 DVVHKUPOBJDLIZ-MHZLTWQESA-N 488.584 5.621 0 40 JKAB COc1ccc(-c2csc3nc(C)nc(N4CCN(c5cccc(Cl)c5)CC4)c23)cc1OC 13030233 SZOAVRQSLMJLCD-UHFFFAOYSA-N 481.021 5.664 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1coc2cc(C)c(C(C)C)cc12 13040430 ISDJRHWWNFYSIC-UHFFFAOYSA-N 498.645 5.619 0 40 JKAB COCCn1c(-c2cccc(C)c2)nn(CN2CCC[C@@H](c3nc4ccccc4s3)C2)c1=S 13072874 WNQXCGLTOSZHDE-HXUWFJFHSA-N 479.675 5.483 0 40 JKAB CCOc1ccc(-n2c(SCc3nc4ccccc4s3)nnc2-c2ccc(OC)cc2)cc1 13141803 SJKQGZSBKWPGAO-UHFFFAOYSA-N 474.611 6.244 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(F)c2)c(OC)c1 13497858 BKYZFZVJFPSZHJ-SANMLTNESA-N 496.604 5.280 0 40 JKAB COc1ccc(C)cc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 13498393 REOAYXCMIYBDMQ-AREMUKBSSA-N 462.615 5.441 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(Cl)cc2)cc1 13502331 DPDHAQUHEQSVHD-VWLOTQADSA-N 477.992 5.581 0 40 JKAB Cc1ccnc(O[C@H](C(=O)O)C(OCCC2CCCCC2)(c2ccc(F)cc2)c2ccc(F)cc2)n1 13899594 WDJRFZYMUBXAOQ-RUZDIDTESA-N 496.554 5.826 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnc(-c2ccccc2F)n1C1CC1)c1ccccc1 14128571 KAJVGPWRABYECR-QFIPXVFZSA-N 462.525 6.030 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1 14272666 BYDPZOWKZKDXGG-UHFFFAOYSA-N 457.317 5.387 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)c2C(N)=O)C1 14276504 RTEODDGXLYQUOJ-JTQLQIEISA-N 484.474 5.432 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)c2c1 16157655 LBSYMGDYCVGTTK-UHFFFAOYSA-N 491.974 7.570 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1cc(Br)ccc1Cl 16450421 ULLGCEQREWGIJG-UHFFFAOYSA-N 452.805 5.220 0 40 JKAB CC1(C)C[C@@H](NC(=O)NC2CCCCCCC2)C[C@](C)(CNC(=O)NC2CCCCCCC2)C1 16577717 VOCWPTWPKRAUBR-YWEHKCAJSA-N 476.750 6.396 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc(Cl)c(C(F)(F)F)c1 16788692 DSQFJXQHMPBSLA-UHFFFAOYSA-N 492.910 5.989 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 20004413 JFCHPQHBOVGHCI-XMMPIXPASA-N 464.631 5.011 0 40 JKAB CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccccc3CC)c2=O)OCCO4)cc1 20940350 LZJGQAFAOZQQNI-UHFFFAOYSA-N 497.595 5.148 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc2nsnc2c1 21596006 BGDVDLWVCASCIX-UHFFFAOYSA-N 465.947 5.280 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430151 HQMLPEVEASZESU-DEOSSOPVSA-N 450.604 5.075 0 40 JKAB CCc1c(-c2ccc(OC)cc2)nn(Cn2nc(C)c(Cl)c2C)c1-c1ccc(OC)cc1 22531137 NUTAHPRJCSBRFF-UHFFFAOYSA-N 450.970 5.769 0 40 JKAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3ccccc3NC(=O)c3ccccc3)cc12 25873901 DIGZFVONOUVWEY-UHFFFAOYSA-N 484.556 6.098 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32114990 HQEOOFDPHKGWLW-UHFFFAOYSA-N 483.685 6.994 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 32116438 MSUFWOCVWYBMRP-UHFFFAOYSA-N 486.229 5.342 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2Cc2ccccc2)cc1 32593843 SWAFVBONGQSMJQ-MUUNZHRXSA-N 465.597 6.320 0 40 JKAB CC[C@@H](CNC(=O)[C@@H](C)Sc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccccc1 32736437 GEUPCTTWVDVREU-IRLDBZIGSA-N 471.630 5.179 0 40 JKAB CC(=O)Nc1cccc([C@H](C)N(Cc2ccccc2)C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)c1 32893120 CNTDGVRHVOJLAL-SFHVURJKSA-N 471.536 5.077 0 40 JKAB CCn1c(SCc2nc(-c3ccc(C)c(C)c3)no2)nc2cc(-c3ccccc3)sc2c1=O 33278217 PNYUDJNLKKYPSA-UHFFFAOYSA-N 474.611 6.104 0 40 JKAB CC1=C(C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)CC(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)=C(C)N1 34880740 XJGLMAJTUKSGHO-XBMFMMOESA-N 473.698 6.536 0 40 JKAB CCc1ccccc1NC(=O)Cn1c2ccccc2c2ncn(Cc3ccccc3Cl)c(=O)c21 35399727 KGPVSKSKOXXMIE-UHFFFAOYSA-N 470.960 5.254 0 40 JKAB O=C1N/C(=N\c2ccc(F)c(Cl)c2)S/C1=C\c1ccc(-c2c(Cl)cccc2Cl)o1 35648127 XCJRWUZZUGXQRX-MFOYZWKCSA-N 467.736 6.938 0 40 JKAB COc1ccc(-c2noc3nc(C)cc(C(=O)Nc4cnn(Cc5ccc(C)cc5)c4)c23)cc1 36619348 FRWWJETVGGUEGG-UHFFFAOYSA-N 453.502 5.012 0 40 JKAB Cc1c(Cl)cccc1-c1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)o1 39389339 BLBGPZQTYGXURV-UQQQWYQISA-N 495.003 6.860 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 44900205 JLAIPQFZNLHARP-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB COc1ccc(N(Cc2nc(-c3ccc(OC(C)C)cc3)oc2C)S(=O)(=O)c2ccccc2)cc1 48989847 XXPMDEVXGOVIJA-UHFFFAOYSA-N 492.597 5.841 0 40 JKAB Cc1c(NC(=O)[C@H](C)N[C@H](c2ccc(C(C)(C)C)cc2)C(C)C)c(=O)n(-c2ccccc2)n1C 57503176 FWWQCXWXLHPWNX-CYFREDJKSA-N 462.638 5.096 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)Nc1cc(F)ccc1Cl 67217583 DTMYYXZKBVQJIS-UHFFFAOYSA-N 480.011 5.286 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1cccc(Cl)c1 67217635 WHDUJDNBETUQOX-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB CSCc1nc2ccccc2n1CC(=O)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1 68812808 OBHCQRIAFUELJP-UHFFFAOYSA-N 485.440 5.830 0 40 JKAB Cc1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cccc1N1CCCC1=O 79063354 BAWSMXBVYNCOHU-CCEZHUSRSA-N 468.582 5.688 0 40 JKAB COC(=O)c1c(C(C)C)nc(C(C)C)c(C(=O)OC)c1-c1ccc(F)cc1OCc1ccccc1 95080481 MNIMLUKNWAEZGD-UHFFFAOYSA-N 479.548 6.287 0 40 JKAB Cc1ncc(CN2CCc3ccccc3C2)c2cc(C(=O)c3ccc(Br)cc3)oc12 95472221 JYZYLUPDWXDBMI-UHFFFAOYSA-N 461.359 5.688 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)[C@H](c4cccnc4)C3=C(O)C2)cc1 100426034 AQURXAZLEXEGHY-KCWXNJEJSA-N 481.552 5.805 0 40 JKAB CCc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c(Cl)cc12 100788548 CSPXDGFBOLHKHE-FZNQNYSPSA-N 463.958 5.245 0 40 JKAB COc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(NC(=O)c4ccc(Cl)cc4)nn32)cc1 101023136 OLNCQOWATGHYPM-QFIPXVFZSA-N 457.921 5.248 0 40 JKAB CC1=C(CC(=O)Nc2cccnc2Cl)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 101487077 WRRUZBXUZLDXPN-UMWPXKSTSA-N 466.965 5.968 0 40 JKAB C[C@@H](OC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)C(=O)Nc1cccc(Cl)c1 102190397 JBEFFKYHCPPEGE-WSACYYNKSA-N 454.792 5.334 0 40 JKAB COc1ccccc1[C@@H]1C2=C(O)CC(C)(C)CC2=Nc2ccccc2N1C(=O)Cc1ccccc1 102734322 XYHIFLDYKUFLEY-GDLZYMKVSA-N 466.581 6.730 0 40 JKAB Cc1ccc(C)c(NC(=O)C(=O)[C@@H](C(=O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c1 102941059 KDVUAQJLFSKMCS-NAKRPHOHSA-N 477.516 5.375 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2P(=O)(/C=C(\Cl)c2ccccc2)/C=C(/Cl)c2ccccc2)C1 103441378 UZBBMJVJRGCNLR-FBHXZZGGSA-N 474.412 8.640 0 40 JKAB O=C1/C(=C\Nc2ccc(F)c(F)c2F)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 105890428 KRVSIKBFWKCRGI-KAMYIIQDSA-N 462.349 5.763 0 40 JKAB COc1cc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cccs4)=NN32)cc(OC)c1OC 105975450 BFPJVHZNSBXELR-XDHUDOTRSA-N 452.532 5.025 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 106701428 SBOZLEYYPGPDDA-OIWKEWRZSA-N 491.587 5.744 0 40 JKAB COc1c(Br)cc(C(=O)Nc2cc(Cl)ccc2C)cc1OCc1ccccc1 107976440 QXKBHPLHCXPHHG-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB C[C@@H](NC(=O)Cc1ccc(Cl)cc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 109112834 LXCVDXQOJYUZGB-CJAUYULYSA-N 472.029 5.151 0 40 JKAB O=C1OC(c2ccccc2Br)=N/C1=C/c1cccc(OCc2ccc(F)cc2)c1 205802220 WXKPNMRAUTTXCH-FYJGNVAPSA-N 452.279 5.512 0 40 JKAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 222774576 YORUILZWFGADPB-LBPRGKRZSA-N 494.271 5.697 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223010061 DKEJOXZFBOLHCT-INIZCTEOSA-N 499.866 6.138 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)c(C)n(-c2cccc(Cl)c2)c1C 223084579 PMDJKQSGAHOLKR-CLJLJLNGSA-N 479.093 6.756 0 40 JKAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223193857 ZKOXACDVDVLVSR-DEOSSOPVSA-N 452.957 5.145 0 40 JKAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)s1)c1ccc(Cl)cc1 223220862 SNUWQEMMAHESGR-UHFFFAOYSA-N 486.962 5.037 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 223237570 FLIWSHIEIVIXNR-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)CCc2ccccc2)cc1 223494861 YAQBQXNBTXRRRW-WJOKGBTCSA-N 494.610 6.153 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223911011 UKRGDDVMIFYHIG-JWQCQUIFSA-N 475.017 6.238 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 223912319 LABBBHQDOLEEMM-LJQANCHMSA-N 451.032 5.176 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)cc1 223944110 ISYIQAHXAZGKGY-SXOMAYOGSA-N 499.615 5.025 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1 223966637 AQPCVBYQYOMTGF-IZZNHLLZSA-N 467.598 5.316 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(N4CCCc5ccccc54)nc3)CCCCC2)cc1 224008801 OUHANIGPTQACMR-UHFFFAOYSA-N 474.649 6.494 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1 224113146 ZYCLZTHSVDGYER-GOSISDBHSA-N 491.495 5.404 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 224156947 NIOXVYOURMYIHP-DEOSSOPVSA-N 473.082 5.748 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224195219 QFAZDMJESZUBRE-MHZLTWQESA-N 488.697 5.783 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224256999 IZLAUAYXQKBESI-AREMUKBSSA-N 477.048 5.746 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224289411 KHTXVUBQMXEIHX-SANMLTNESA-N 460.593 5.231 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c(C)c1 224385024 KCNANJGWXDPREB-SFHVURJKSA-N 465.421 5.179 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224552110 HYWMMEMVSGTHNH-MHZLTWQESA-N 478.677 5.792 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2C)o1 224583440 FNGGGBBSKWFTQL-LOSJGSFVSA-N 476.001 6.489 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224706227 ZOFZPQGUULMROQ-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 224730907 BGZTZEYKIPDYHF-LJQANCHMSA-N 473.455 5.447 0 40 JKAB CCc1cccc(CC)c1N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)S(C)(=O)=O 224828808 WFOHZQFFFVVQSY-UHFFFAOYSA-N 499.076 5.404 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)ccc1Br 224944412 JMQCKZSTVWWSTO-ZEQRLZLVSA-N 489.442 6.120 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 224958461 ZSRKOFNVRRKMFE-RUZDIDTESA-N 499.051 5.736 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1ccco1 225038199 ORTPBRFGBHMQAJ-SVBPBHIXSA-N 485.657 5.616 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225149242 GCGGVQQPFXIZOS-HXUWFJFHSA-N 485.068 5.883 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 225157559 IEWSHZZBHCIXLP-DEOSSOPVSA-N 471.041 5.592 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1C 225164692 UPDSRBLVTNRDJF-RRPNLBNLSA-N 481.625 5.706 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 225186432 CCHPXFMXKXYMTP-RUZDIDTESA-N 487.109 6.138 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225246210 OSDCQSZRAHPFSS-HSZRJFAPSA-N 459.030 5.350 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 225344206 BPDHROBWGNROPH-QZTJIDSGSA-N 479.448 5.828 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225378867 CKSMYVWGGNQGDN-XMMPIXPASA-N 475.460 5.835 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 225453537 PCHNYSUDNOCXAU-MUUNZHRXSA-N 491.075 6.056 0 40 JKAB O=C(COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1)N1CCCCC1 225528614 HASRKQITSXHOPK-UHFFFAOYSA-N 475.416 5.835 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 225548675 AXCDIFXUNJBZOF-HHHXNRCGSA-N 474.670 5.231 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 225721421 JWEGNRVUGKJTHB-QFIPXVFZSA-N 465.034 5.353 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)c2cccc(OCc3ccccc3Cl)c2)c1 225780343 BYXVJYGIYFDLJF-UHFFFAOYSA-N 494.374 7.626 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225864302 PXIKRRGUMNTJQR-UHFFFAOYSA-N 476.985 5.887 0 40 JKAB Cc1cccc(CNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 226043700 DBLLCRPOQJLSDP-UHFFFAOYSA-N 485.049 5.081 0 40 JKAB O=C1Oc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(Cl)cc3)[C@H]12 245253818 GOJZXZLIRGABBS-ZNMIVQPWSA-N 480.792 5.366 0 40 JKAB O=C(OCc1ccccc1)N1CC[C@H](O)[C@H]([C@H](Nc2ccc(Cl)cc2)c2cccc(Cl)c2)C1 257258512 KUIHTTCGPQXCMA-DSNGMDLFSA-N 485.411 6.166 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)cc2)N1 257329017 XIAZWWQYVVROMJ-HJNYFJLDSA-N 459.078 5.809 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)c3ccccc3C)cc2)S(C)(=O)=O)c1 260793067 JDOWKMOVOJVETL-OAQYLSRUSA-N 450.604 5.069 0 40 JKAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 260853285 WKJVWUXYYVRHCX-OAHLLOKOSA-N 456.951 5.341 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccc(C)c(Cl)c2)cc1 260930948 LKZUOXRTUWQWPW-JOCHJYFZSA-N 499.076 5.955 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 408576488 WDYVLWANQWEXEW-LJAQVGFWSA-N 499.636 5.339 0 40 JKAB COc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OCc1ccc(C)cc1 408607209 IZTRVJNRPHOZMH-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C/c2ccc(OCC(C)C)cc2)C(=O)O)o1 408632717 JUEVUPMZBLLFDZ-VXLYETTFSA-N 460.939 5.651 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c1 408694388 FKGFVGUFFQBZKE-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Br)cc2)n1 408694976 NEPGDFZEKLGJIO-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)cc3)n2)cc1 408695862 UEGLSIOZHBCERH-UHFFFAOYSA-N 477.362 5.656 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@H](c4ccccc4)[C@H]3C2=O)cc1 408730073 FELGEYAEKVAUTL-RULIXLRNSA-N 485.539 5.670 0 40 JKAB O=Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(I)c1 408854292 BSENVZLQZVQAGA-UHFFFAOYSA-N 485.930 5.752 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1Cc1ccc(F)cc1 409011721 HIDRZNNNHDHVQJ-WGOQTCKBSA-N 452.485 5.651 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCc1ccccc1Cl 409116228 OUMPIBVUNNITQQ-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB COc1cc(CNc2ccc(C)cc2)cc(Br)c1OCc1cccc2ccccc12 409116826 LWDPMJARDNCXSX-UHFFFAOYSA-N 462.387 7.110 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc4ccccc4c3)c(OCC)c2)c2ccccc21 409120865 WPCIXOZKQHFFQS-DIBXZPPDSA-N 463.577 7.115 0 40 JKAB O=C(CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1cccc(Cl)c1Cl 409184697 ZDQCSRIPWDGAOQ-XMMPIXPASA-N 490.770 6.533 0 40 JKAB CCCOc1c(I)cc(CNc2ccc(Cl)c(Cl)c2)cc1OCC 409198797 FKSAUOCJAGCCTF-UHFFFAOYSA-N 480.173 6.398 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C1=O)Nc1cccc(F)c1 409220896 HLLMVCXQQVGNDO-YBFXNURJSA-N 456.882 5.414 0 40 JKAB CC(C)N1Cc2ccccc2CC2(CCN(C(=O)[C@H]3C[C@@H]3c3ccc(Cl)cc3)CC2)C1=O 585105804 OUCAXTZYNBUJAV-RPWUZVMVSA-N 451.010 5.046 0 40 JKAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)c2cc(CC(C)C)no2)Cc2ccccc21 2037912804 JZIOJKWJUYQFRU-UHFFFAOYSA-N 496.696 5.256 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)c3cccc(F)c3)c(C(=O)OCC)c2C)cc1 647569 MWBYDDVTFQLMNW-UHFFFAOYSA-N 498.532 5.054 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2ccccc2C)c1C 778375 FVEVPVKXEJNTBQ-UHFFFAOYSA-N 456.951 5.238 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccc(OC)cc2)cc1 862187 INTJCSACNQHJLO-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2cccc(C)c2)cc1 877922 WPOLQQCTGXGKIT-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccc(C)cc3)cc2c1 879330 UKEVYPFBZNOYEL-UHFFFAOYSA-N 458.587 5.029 0 40 JKAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)Nc2ccc(C)cc2)cc1 884088 SCLKGJMAOMOCDS-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB COc1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 884648 KWIHHYRWOXTCSN-UHFFFAOYSA-N 463.628 5.614 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 884915 FIFAYAJGLPEJIS-UHFFFAOYSA-N 463.912 5.954 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1 1312145 IQTGLCVOVIZQTC-IZZDOVSWSA-N 467.308 5.455 0 40 JKAB CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1ccccc1-c1ccccc1 1355158 UUCAMPUAESIINQ-UHFFFAOYSA-N 495.554 6.442 0 40 JKAB CCCCCCc1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1 1598222 RQOMQVKEYYFVEA-UHFFFAOYSA-N 471.380 7.555 0 40 JKAB CCOCCOC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1770262 CHZIHVMXNJXKKX-UHFFFAOYSA-N 470.827 5.091 0 40 JKAB CCc1ccccc1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 1954085 GBQCJQOKYZKKMS-UHFFFAOYSA-N 451.954 5.065 0 40 JKAB CCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 2068201 HHCDEAUJEZJSKH-PAIGMYNKSA-N 465.549 5.569 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cc(-c2ccccc2)nc2ccccc12 2079694 OOBLDPWINKZCOL-GDLZYMKVSA-N 477.947 7.336 0 40 JKAB COc1ccc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1OCc1cccc(F)c1 2083673 ZMRVJDFOQUEKSM-OYKKKHCWSA-N 453.469 5.911 0 40 JKAB C[C@H](CCc1ccccc1)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2CCc2ccccc2)C1=O 2091808 FITVVARDQARDLR-WVLFPKRMSA-N 491.635 5.459 0 40 JKAB biogenic CCc1sc(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2Cl)nc1-c1ccc(OC)cc1 2170744 YBPPQKOKPCRSTI-UHFFFAOYSA-N 497.447 7.595 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)C[C@@](C)(CC)OC3 2182998 ATWACYLXDBJWRM-RUZDIDTESA-N 486.659 5.514 0 40 JKAB Cc1cccc(-n2c(SC/C=C/c3ccccc3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)c1 2247123 YQZBRMYYMFGNBV-UJVYDMDKSA-N 488.678 6.658 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(F)cc4)Oc4ccccc43)[C@@H](c3ccc(F)cc3)N2N1 2251050 GBQNELYDETZFOF-PKTZIBPZSA-N 460.509 5.460 0 40 JKAB CSc1c(CC(=O)Nc2ccccc2C(F)(F)F)n(Cc2ccccc2)c2ccccc12 2252420 JOMQZALOWUPTES-UHFFFAOYSA-N 454.517 6.612 0 40 JKAB aggregator CCOC(=O)c1c(C)oc2cc(Br)c(OCc3c(F)c(F)c(F)c(F)c3F)cc12 2341098 QNVRDACLMALVDH-UHFFFAOYSA-N 479.195 5.955 0 40 JKAB biogenic Nc1nc(SCc2ccccc2)nc2sc3c(c12)C[C@H](c1ccccc1)S[C@@H]3c1ccccc1 2344392 JCKLFDXTNVVNHT-ISKFKSNPSA-N 497.714 7.686 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3c([nH]c4ccccc43)c2=O)c1 2720709 LPVFNDNHBUJGKA-UHFFFAOYSA-N 472.545 5.354 0 40 JKAB O=C(COC(=O)c1ccccc1Oc1ccccc1)Nc1c(Cl)cc(Cl)cc1Cl 3238924 FRJPXUYXAKXYAM-UHFFFAOYSA-N 450.705 6.235 0 40 JKAB O=C(COC(=O)CSc1cc(Cl)ccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 3270157 NQCMAOGMWDMPOZ-UHFFFAOYSA-N 473.687 5.335 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc(O)cc3O)n2C2CCCC2)cc1 3295070 IYCCTDDNPAGCIG-UHFFFAOYSA-N 451.592 5.744 0 40 JKAB CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)s2)cc1 3328272 WLYVWNZBAKEUBB-UHFFFAOYSA-N 458.952 5.092 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Oc3ccc(Cl)c4ccccc34)CC2)c1C 3428300 KSARFEOOXMFNNH-UHFFFAOYSA-N 486.033 5.733 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C(C)C 3430848 OJXLZCGWWFFWQL-UHFFFAOYSA-N 459.571 5.249 0 40 JKAB Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccccc3OC(F)F)c2c1C 3433631 RQLNJUHKZMILLN-UHFFFAOYSA-N 457.527 6.313 0 40 JKAB CCC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 6461863 MWCIHHLHSRZEEM-AREMUKBSSA-N 450.542 5.636 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 6599494 OMHCUQLYKRFYRR-UHFFFAOYSA-N 491.396 6.353 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccc(OCc5ccccc5)cc4)ccc3o2)cc1 8384680 LJVYWKBXADYTAT-UHFFFAOYSA-N 450.494 6.335 0 40 JKAB COc1ccc([C@@H]2CC(c3nc4cc(Cl)c(Cl)cc4[nH]3)=Nc3ccccc3S2)cc1OC 8441971 CCTZEMWMGYFJOX-QHCPKHFHSA-N 484.408 7.245 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12)Nc1ccccc1-c1ccccc1 8446075 NETMUWNXKKBTKH-UHFFFAOYSA-N 482.008 7.348 0 40 JKAB O=C(Oc1ccc(Sc2ccc(O)cc2)cc1)c1cc(Br)ccc1Br 8453366 GTYPAWRJKQGMGP-UHFFFAOYSA-N 480.177 6.288 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)N1c1ccc(F)c(F)c1 8595660 BHVNKQILBQMNOT-HSZRJFAPSA-N 490.453 5.463 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Oc3ccccc3)o2)c(OC)c1 8726664 AFDZRNLGMUGGKX-UHFFFAOYSA-N 463.515 5.277 0 40 JKAB COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)nc2ccccc21 8755761 JAPDQNCVCXZMQV-FQEVSTJZSA-N 490.003 5.996 0 40 JKAB O=C(NC(=S)Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccccc1 8763234 FVHOFYPQGBYKJV-UHFFFAOYSA-N 498.651 7.196 0 40 JKAB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCOc1cccc(C)c1 8767428 QEMOZVWOSHVGBL-UHFFFAOYSA-N 476.598 5.695 0 40 JKAB CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1 8829452 UMYJVVZWBKIXQQ-QALSDZMNSA-N 454.695 7.442 0 40 JKAB aggregator,biogenic,in-vitro COc1ccc(Nc2nnc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)s2)cc1 8871584 DVFXAMCGCNQEGO-UHFFFAOYSA-N 464.572 5.813 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4ccc(C5CCCCC5)cc4)ccc3o2)cc1OC 8903943 GVRCSOJPDUKIBQ-UHFFFAOYSA-N 486.568 6.577 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 8964828 LZPNAGTYXKAKMS-GQPDOWDHSA-N 496.566 5.543 0 40 JKAB biogenic Cc1oc2cc(OCC(=O)Nc3ccc4c(c3)OCCO4)ccc2c(=O)c1-c1ccc(Cl)cc1 8992578 NFCUTUAENROYOD-UHFFFAOYSA-N 477.900 5.211 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(NCc3ccccc3)s2)cs1)c1ccc(F)cc1F 9052055 RTZIJXFWEOOCCF-UHFFFAOYSA-N 489.598 5.862 0 40 JKAB O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccc(F)cc1 9071638 GEODQTQFMMEDSL-HSZRJFAPSA-N 496.007 5.048 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 9125041 AVIIBJVGJHEMBC-UHFFFAOYSA-N 473.385 5.932 0 40 JKAB COc1ccc2c(c1)c(C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)c(C)n2C1CCCCC1 9127086 MDONNTHWIDOVOA-UHFFFAOYSA-N 473.495 5.249 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl)c1cccc(N2C(=O)CCC2=O)c1 9368080 IWUURRFWRTVADQ-UHFFFAOYSA-N 467.308 5.130 0 40 JKAB CCOc1cc(C(=O)N2CCN=C2SCc2ccccc2Cl)cc(OCC)c1OCC 9381073 YQPWNEDSDHSPDN-UHFFFAOYSA-N 462.999 5.281 0 40 JKAB C[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 9403600 OTYGAJRXPIRRMS-KRWDZBQOSA-N 485.451 5.249 0 40 JKAB CCCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)c1 9409183 JOJGBKXJIMHDMX-GDLZYMKVSA-N 497.595 5.758 0 40 JKAB O=C(CN1CCC(Cc2ccccc2)CC1)Nc1oc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2 9409669 KDUIBEHANVHNJZ-UHFFFAOYSA-N 496.563 5.082 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O 9424755 QUZFCEYKBMIPLK-BDTNDASRSA-N 487.770 6.006 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)c(Cl)ccc3s2)cc1 9427375 ZXHMMYPKPDGWCE-UHFFFAOYSA-N 466.028 5.321 0 40 JKAB CCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(OC)c(OC)c1 9471655 OTZYLBSOGFFRID-UKJJDJLKSA-N 454.507 5.521 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccco1 9480270 ZTQWTFGLMDSXHA-UHFFFAOYSA-N 450.539 5.580 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nnc(-c3cccs3)n2C2CC2)c2ccccc2)c1 9533254 ZAKOMQLISQBMKF-NRFANRHFSA-N 462.600 5.822 0 40 JKAB Cc1nn(-c2ccccc2)c2nc3[nH]c(=S)[nH]c(=O)c3c(-c3ccc(Br)cc3)c12 9546911 SUHQALBFRFZSOZ-UHFFFAOYSA-N 464.348 5.058 0 40 JKAB CCOCc1c(C(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3OC)c2)oc2ccccc12 9634889 WWAQOOPQIWGORU-UHFFFAOYSA-N 480.542 5.031 0 40 JKAB O=C(NC1CC1)[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)c1ccccc1 9643511 SMCGAABZOJARTQ-HSZRJFAPSA-N 475.017 5.759 0 40 JKAB CCC(=O)N(c1nnc(S[C@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)s1)C1CC1 9671644 ZUKLTUHTQMCHRP-QFIPXVFZSA-N 451.617 5.777 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc3c(c2)CCC(=O)N3)n1C1CCCCC1 9754602 GTQHPXVIEVFXBT-UHFFFAOYSA-N 476.602 5.319 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c(Br)c1 9846207 IKKJTCGWJOUOMP-UHFFFAOYSA-N 459.365 5.397 0 40 JKAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N4N=C(c5ccco5)C[C@@H]4c4ccco4)o3)cc2C1 9870651 MOUKBHZHEIRVNT-WMLDXEAASA-N 494.598 5.579 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(CC)cc2Br)sc2c1CCCC2 9949404 YUCHYHNRRDSDOT-UHFFFAOYSA-N 466.397 5.146 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 10110761 BVKFNOXEYFCQAT-UHFFFAOYSA-N 471.022 5.429 0 40 JKAB Cc1noc(C)c1CSc1ncccc1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 10225331 RUYXWWYRGHXEBQ-KRWDZBQOSA-N 464.616 5.608 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10357951 ZHTRIDKTQACDDF-UHFFFAOYSA-N 471.022 5.990 0 40 JKAB CC(C)n1c(S[C@H](C)C(=O)N[C@@H](C)CCc2ccccc2)nc2cc(Cl)ccc2c1=O 10870011 WIJBFFWAIHTRRR-DLBZAZTESA-N 458.027 5.249 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2sc3cc(F)ccc3c2Cl)cs1 11443748 XZXHRMVYVBQEAQ-UHFFFAOYSA-N 460.939 6.192 0 40 JKAB CN(C)CCN(C(=O)c1ccc2ccccc2c1)c1nc2ccc(Br)cc2s1 11612413 XEKINHAGHIBWOP-UHFFFAOYSA-N 454.393 5.420 0 40 JKAB Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 11690623 CTMZJVZSLJBEPU-UHFFFAOYSA-N 463.419 5.655 0 40 JKAB O=C(Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12)c1cc(-c2ccc3c(c2)OCCO3)on1 11916026 LXLWWSFWTOFZTM-UHFFFAOYSA-N 484.439 5.481 0 40 JKAB CN(C)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2c(F)cc(F)cc2s1 12140832 CLZNKQBQVJZPCM-UHFFFAOYSA-N 465.525 5.014 0 40 JKAB COc1ccc(CN2c3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3N3CCCCC[C@@H]32)cc1 12312046 QXAGNACKIPBBMQ-SANMLTNESA-N 498.048 5.876 0 40 JKAB COc1ccc2c(c1)O[C@]1(c3ccc(OC)cc3O[C@@H](C)C(=O)O)CCCC[C@@H]1C21CCCCC1 12364884 XGAICFLKIPNUFE-IFVHXUSFSA-N 480.601 6.236 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccccc2F)c1 12476282 GRBSOFUIXTVHHQ-AREMUKBSSA-N 480.605 5.662 0 40 JKAB Cn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccc(NC(=O)c2ccccc2)cc1 12496455 VQLGTDUBSJHKTM-UHFFFAOYSA-N 493.592 5.618 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)/C(=C/c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 12561704 NQMDKNKQPIHNBF-LFVJCYFKSA-N 495.903 8.344 0 40 JKAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 12564620 LRTRUSCNCRFZMN-FQEVSTJZSA-N 459.399 5.371 0 40 JKAB CCOc1ccc(OCc2nnc(SCc3ccccc3F)n2-c2ccc(Cl)cc2)cc1 12565369 KOVBGWORWUBIMF-UHFFFAOYSA-N 469.969 6.330 0 40 JKAB Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)c(C)n1CC(F)(F)F 12638422 KOVSHSCJVFAJGK-UHFFFAOYSA-N 496.624 6.391 0 40 JKAB COc1ccc(CN(C(=O)CSCc2nc3scc(-c4cccs4)c3c(=O)[nH]2)C2CC2)cc1 12748932 XDUFRDGTKBVSNC-UHFFFAOYSA-N 497.667 5.146 0 40 JKAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)/C(=C/c3ccc(F)cc3)c3cccs3)ccc21 12998414 IFUHQMAFJSNJIU-CAUNFOBBSA-N 463.530 5.151 0 40 JKAB C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(Cc5ccccc5F)CC4)c23)C1 13030343 ZKKWKEZXLIUWPJ-GOSISDBHSA-N 473.621 5.339 0 40 JKAB COc1ccc(-c2nn(CN3CCc4cc(OC)c(OC)cc4[C@@H]3c3ccccc3)c(=S)o2)cc1 13072846 GGBOLMUFLUQDRV-VWLOTQADSA-N 489.597 5.504 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1 13129664 USHSIUIYPLZKII-OUKQBFOZSA-N 497.954 5.397 0 40 JKAB Cc1cc(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)ccc1Br 13141125 FAUKJOIWAWQDNY-UHFFFAOYSA-N 479.709 5.203 0 40 JKAB O=C(C[C@H]1Sc2ccccc2NC1=O)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 13145708 YFMUIENFSVGWOM-JOCHJYFZSA-N 456.523 5.064 0 40 JKAB COc1ccc(-c2csc(NC(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)n2)cc1 13147808 JWVDKASLDBBEKV-QFIPXVFZSA-N 457.555 5.319 0 40 JKAB CSc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2s1 13304789 JTXGXSWLUBVVGU-UHFFFAOYSA-N 495.651 5.412 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13495749 VYZTYJAMFRWBRE-RUZDIDTESA-N 498.656 5.281 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cccs2)cc1 13497249 RUEAGKBUDRRHRX-XMMPIXPASA-N 482.671 6.041 0 40 JKAB C(=C/c1ccc(-c2ccccc2)cc1)\C1=NN(c2ccccc2)[C@@H](c2ccc(-c3ccccc3)cc2)C1 13511404 WAARXRCYPUVPJO-YUDQWKQLSA-N 476.623 9.041 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 13551822 QFUZPKJDBRWNSB-AOYPEHQESA-N 481.423 7.542 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 13647569 BLSCZEILCDUHAO-MRXNPFEDSA-N 475.397 5.167 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccc(C)cc5)nc4c32)cc1OC 13770095 HRLGABSPMIQKJT-QHCPKHFHSA-N 466.497 5.108 0 40 JKAB C[C@@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C 13870556 YWNXDVKLESQAGO-GFCCVEGCSA-N 481.803 5.102 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(Cl)c3Cl)cc2)cc1 13936381 GXYOQFVJXJQSAG-UHFFFAOYSA-N 482.414 5.612 0 40 JKAB Cc1ccc(NC(=O)CNC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)cc1Cl 14153149 IRENSAJXSKVFEZ-UHFFFAOYSA-N 462.185 6.192 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1 14184313 VIDRDOFSCJGYER-UHFFFAOYSA-N 484.625 5.458 0 40 JKAB COc1ccc(OC[C@H](O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 14251569 PHOABZBCLXWYIW-KRWDZBQOSA-N 459.999 5.254 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccccc2)cc1 14397699 GOCLTOBXXWIVBW-UHFFFAOYSA-N 458.967 5.247 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(Br)c(C)c4)nc3c2)cc1 16293595 KNGQDAYQROHGOP-UHFFFAOYSA-N 451.320 5.892 0 40 JKAB Cc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccc(Cl)cc3)n2)cc1 16843215 NBDFIIZWGCRUKY-UHFFFAOYSA-N 466.975 5.751 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(C)cc2)n2nc(SCc3ccccc3)nc2N1 17041200 PCPNTZDRNLVYOP-QHCPKHFHSA-N 468.586 5.201 0 40 JKAB O=C(NCCn1cc(SCc2ccc(C(F)(F)F)cc2)c2ccccc21)c1ccc(F)cc1 17200950 NXDUMGOZGFNGDV-UHFFFAOYSA-N 472.507 6.522 0 40 JKAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC(F)(F)F)cc2)cc1 17208080 VSTZHSQCNOZXGA-UHFFFAOYSA-N 490.463 5.081 0 40 JKAB CCOc1c(C)cc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCCCC4)n3)cc2)cc1C 17306994 VQPRAQBVXJERIY-UHFFFAOYSA-N 495.649 5.335 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3C3CC3)cs2)cc1OC 18964983 XHONHOWUPAMXHY-UHFFFAOYSA-N 451.573 5.164 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19823778 KWYRADUOTCNGHO-XMMPIXPASA-N 463.666 5.033 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(F)c(F)c2F)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 20013431 CZVADHSGMWFDHO-UHFFFAOYSA-N 490.547 5.167 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 20151090 MOUAQBIQNKBXJF-XYOKQWHBSA-N 483.442 6.378 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(C)cc3C)cc2Cl)cc1 20450900 UAYKFIAFBCSOAK-GOSISDBHSA-N 456.995 5.557 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1 20609967 RWYBWESUPMJLCP-SDNWHVSQSA-N 468.944 6.603 0 40 JKAB Clc1ccc(COc2ccc(Cl)cc2CNC2C3CC4CC(C3)CC2C4)c(Cl)c1 22073909 LINNUUSMAYHSER-UHFFFAOYSA-N 450.837 7.140 0 40 JKAB COc1ccc(Oc2cc(NC(=O)c3ccccc3OCc3noc(C)n3)ccc2OC)cc1 23195896 DMSAPVCURXBGQV-UHFFFAOYSA-N 461.474 5.019 0 40 JKAB Cc1c(C(=O)NC[C@H](c2ccc(C(C)(C)C)cc2)N2CCCC2)oc2ccc(Br)cc12 28291788 DZVCBJASUCJYFI-JOCHJYFZSA-N 483.450 6.368 0 40 JKAB O=C(Nc1cccc(O)c1)c1nc(SCc2ccc(Cl)cc2)ncc1Sc1ccccc1 28580660 JKUHARWWBVTEEI-UHFFFAOYSA-N 480.014 6.531 0 40 JKAB COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4cc3OC)nc2cc1Cl 32127909 VQSKTFBTRGBKTP-UHFFFAOYSA-N 457.964 5.247 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c(/C=C/c2ccc(F)cc2)nc2ccccc21)[C@H](C)COC 32664145 IBRHZULQIPYIMV-WQEMPZKUSA-N 485.603 6.285 0 40 JKAB Cc1ccc(CNC(=O)CSc2nc3cc(-c4ccccc4)[nH]c3c(=O)n2Cc2ccccc2)cc1 33022291 KMQLOOPYZWNYBF-UHFFFAOYSA-N 494.620 5.157 0 40 JKAB O=C(COc1ccccc1F)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 33857084 YHXRHIJYBLKGKK-OLGBWWKPSA-N 452.576 6.151 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 34690525 ZUJVOVKIQODXGJ-UHFFFAOYSA-N 493.412 5.683 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1 34882514 UJCGKAKKIPAHJE-UHFFFAOYSA-N 456.567 5.330 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(C)cc1)C(c1ccc(Br)cc1)=N2 35397203 KSFAODNVCPLTLZ-UHFFFAOYSA-N 499.478 5.143 0 40 JKAB CCOC(=O)c1cccc(NC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)c1 46005311 CFUQVSUIHAZLLD-UHFFFAOYSA-N 482.565 5.457 0 40 JKAB COc1ccccc1NC(=O)c1cn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cn1 49421812 MRPMVWQZAAMBTE-UHFFFAOYSA-N 460.921 5.098 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1 57313338 DDVQHODZYKZRJS-DHZHZOJOSA-N 486.325 6.564 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)nn12 57316054 MUKUTYQNVFOKGJ-UHFFFAOYSA-N 470.341 5.980 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1F 57426114 WYZMEIFLKOBQRK-UHFFFAOYSA-N 467.591 5.247 0 40 JKAB O=P1(N2CCN(Cc3ccccc3)CC2)C=C(c2ccccc2)SC(c2ccccc2)=C1 58158265 ITWDGWHIPQEZQV-UHFFFAOYSA-N 458.567 6.826 0 40 JKAB Cc1nc2ccccc2c(-c2ccccc2)c1C1=NN(C(=O)CCC(=O)O)[C@H](c2ccccc2)C1 58196760 WHYAFMXMYDTGGN-VWLOTQADSA-N 463.537 5.753 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1 59294308 IEHWPLZTJZMBAS-JQIJEIRASA-N 478.577 6.325 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 59477557 JOYYVPZCMRWSCE-NTCAYCPXSA-N 456.954 7.529 0 40 JKAB C=CC(=O)NCc1ccc(C(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)cc1 59936186 VMJLISRJFZSFMQ-UHFFFAOYSA-N 467.388 5.655 0 40 JKAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1cccc(Br)c1 67239893 POHNJFDPWGXCNW-UHFFFAOYSA-N 495.402 5.220 0 40 JKAB NC(=O)[C@H]1CCCN(Cc2ccc(NC(=O)CCc3c(-c4ccc(F)cc4)[nH]c4ccccc34)cc2)C1 68832147 TUTXEKQXEPUEMM-QFIPXVFZSA-N 498.602 5.243 0 40 JKAB O=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)c1cnc(-c2ccccc2Cl)s1 70019360 IYPDPUSYZCJTPA-UHFFFAOYSA-N 454.983 6.124 0 40 JKAB FC(F)(F)c1cnc(NCCc2cn(-c3ncc(C(F)(F)F)cc3Cl)cn2)c(Cl)c1 71789069 BNCPKRCNKPEAAV-UHFFFAOYSA-N 470.204 5.661 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1)c1sc2cc(Cl)ccc2c1Cl 72229903 INIAFXUPVCAZLW-FQEVSTJZSA-N 462.785 7.196 0 40 JKAB C[C@@H]1CCC[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(C(N)=O)c(Cl)c2)[C@@H]1C 72273987 WRJUCPRGDABAGW-SXGZJXTBSA-N 457.958 5.026 0 40 JKAB O=C(CSc1nc2ccccc2s1)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 77190952 IDQXKAHQLJPXHY-UHFFFAOYSA-N 476.505 5.083 0 40 JKAB COc1cc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)N2CCCCC2)cc(OC)c1OC 96939854 HTHIBDBAVPRCNL-SILNSSARSA-N 472.585 5.764 0 40 JKAB COC(=O)C1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(OC)cc2)CCC3)CC1 96940575 DRYPQNPOSYSCQH-UZYVYHOESA-N 470.569 5.146 0 40 JKAB O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 100531909 DHMYCBSYZHBORE-XMMPIXPASA-N 494.422 5.033 0 40 JKAB COc1cccc([C@@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)c1 101178242 TXGYZICECONAGD-URAOTHONSA-N 496.563 6.110 0 40 JKAB CC(C)(C)c1ccc([C@@H]2CC3=Nc4ccccc4N(C=O)[C@H](c4cccs4)C3=C(O)C2)cc1 101397893 ARRPKFNIJJIOLD-XHCCPWGMSA-N 456.611 7.226 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5cc(C(C)C)ccc5o4)c3)o2)cc1C 108950727 OSIJMYKASWVCCG-UHFFFAOYSA-N 484.983 8.401 0 40 JKAB CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1cccc2ccccc12)C(=O)O 113162989 MHVRUCBIMARVSP-MHZLTWQESA-N 451.522 5.716 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2cccc(Cl)c2C)cc1 113934740 MCNDXTPQJFEDFS-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 118923846 MYTBRYDTPUQNOA-NVQVAXOMSA-N 458.727 7.032 0 40 JKAB CCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(=O)/C=C/c3ccccc3)n2)cc1 199400884 DCZIIYBNIYXNDO-XMHGGMMESA-N 497.599 5.653 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222578994 WFYSBJQSLYEGSS-NDEPHWFRSA-N 456.630 5.258 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223127173 FXMKORUCEZXJGF-RUZDIDTESA-N 483.439 6.050 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 223375487 GVRSNEQJZVEAND-AWEZNQCLSA-N 490.258 6.176 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 223441408 NQKQOWDQUCYQCH-IZZNHLLZSA-N 490.028 6.485 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 223538011 XBQDPEUWIRISGL-FQEVSTJZSA-N 485.839 5.748 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2ccccc2C)cc1 223543009 CHEJFYZGOONRFM-UHFFFAOYSA-N 470.594 5.389 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 223611996 OQSQMQVIGFTKIS-QHCPKHFHSA-N 479.061 5.744 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223863312 AHANDKARPYVWRB-OAHLLOKOSA-N 471.812 5.359 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 223889401 ZTCOYBBZBKIVHJ-LOSJGSFVSA-N 474.033 5.769 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 223997430 BAQHPCMCIAJXMB-RUZDIDTESA-N 494.657 5.392 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1C 224000144 RXJURFWMYUGCQF-GOSISDBHSA-N 477.432 5.465 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccccc1Cl 224139739 YRRVBDWYKJWDMT-UHFFFAOYSA-N 470.274 6.852 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1 224228994 IWODHVWPWLOMKD-MHZLTWQESA-N 493.047 5.502 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 224313953 MTYKSXPCYRIQIZ-VWLOTQADSA-N 466.984 5.188 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 224387759 FKRLUBAMWAFPLZ-VWLOTQADSA-N 497.010 5.413 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 224549004 FNXHHIOGGHYNJC-JWQCQUIFSA-N 476.001 6.489 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224731306 NAFLMVXJFKWYOK-SFHVURJKSA-N 461.433 5.711 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224843008 WNIYOMADWWWRSG-NRFANRHFSA-N 452.614 5.748 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2C)c1 224868935 PNFXPLUDANDWLB-UHFFFAOYSA-N 464.465 5.255 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)[nH]1 225145305 PEQPPOMJSQHTHK-LEWJYISDSA-N 453.999 5.143 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 225230292 GYQQFVDDZGBWBZ-DEOSSOPVSA-N 478.614 5.608 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)cc1 225242341 AAJNMBTWRLSGGD-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 225362382 SAYTVYOPNSKFTB-LJAQVGFWSA-N 470.657 5.711 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(CC)c1C 225547068 JGRROJAWAKZJCM-IZZNHLLZSA-N 475.662 5.084 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 225614428 LEVCKLJSCXFVDL-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225634453 HZFPLVCKRYOGLI-VWLOTQADSA-N 499.438 5.539 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 225697907 OQDBUCQBDZZEBI-VGSWGCGISA-N 481.489 6.198 0 40 JKAB Cc1ccsc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc2ccccc12 225698166 VGFXINORLUYNMD-RPWUZVMVSA-N 472.639 5.606 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 225717275 ILFONRRTXCOOBO-AOMKIAJQSA-N 465.421 5.267 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 225746942 FQMZMOZDLACWJA-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 225747237 VSBJCSWVKQVMTK-YCRPNKLZSA-N 485.839 5.748 0 40 JKAB O=C(CCc1nc(-c2cccc(Cl)c2)no1)Nc1cc(Cl)ccc1Oc1ccccc1 225809567 XOCURGLFVRGWII-UHFFFAOYSA-N 454.313 6.407 0 40 JKAB CCC(C(=O)Nc1ccc(OCC(C)C)c(C(F)(F)F)c1)(c1ccccc1)c1ccccc1 225956076 AFUKPBDVXHCNJC-UHFFFAOYSA-N 455.520 7.075 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(Br)c2nc(NN)sc2c1 226313824 JKVDUFWTESBNIV-SSDOTTSWSA-N 476.183 5.057 0 40 JKAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccccc3)ccc2O1 257244175 IKFBQVFCKPZSSK-AREMUKBSSA-N 467.924 5.142 0 40 JKAB Fc1ccccc1COc1ccc(CNc2ccc(Br)c(Cl)c2)cc1Cl 408558645 SBQXSLLKSFMDLI-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB COc1ccc(C(=O)Nc2nc(C(F)(F)F)c(-c3ccccc3)s2)cc1Br 408561543 JKCFTQLLFHWUDW-UHFFFAOYSA-N 457.271 5.852 0 40 JKAB COc1cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc(Cl)c1OCc1ccccc1 408623322 SIKOCUHSXLJIGJ-UHFFFAOYSA-N 473.956 7.281 0 40 JKAB CCCc1nc(S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)O)n[nH]1 408631118 FCIQYZATOMCLAA-BKUYFWCQSA-N 466.994 5.940 0 40 JKAB COC(=O)c1cccc(-c2ccc(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)O)o2)c1 408632398 FMGXXMRALKSODK-UNOMPAQXSA-N 482.901 5.654 0 40 JKAB Cc1cc(-c2ccc(Br)cc2)n2nc(COc3ccccc3)c(-c3ccccc3)c2n1 408636124 TYCHWXOIZFOJDG-UHFFFAOYSA-N 470.370 6.713 0 40 JKAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)cc1 408642111 NUEVCOUWBJWRCL-HXUWFJFHSA-N 472.585 6.167 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408646708 WDCCTOOVWWNOPH-HNNXBMFYSA-N 485.765 5.886 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3CC=C(C)C[C@H]3C2=O)cc1 408676034 COEZMMBOVFGWRW-JTHBVZDNSA-N 474.557 5.132 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cccc(Cl)c3C)n2)cc1 408697155 FIZGSYSBXNRDKR-UHFFFAOYSA-N 451.357 6.364 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(Cl)cc2)cc1 408700209 ZNUODJJHTYSGOJ-UHFFFAOYSA-N 497.780 6.001 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703811 HLFHBRKAMNHRMT-SANMLTNESA-N 497.085 5.945 0 40 JKAB Cc1sc(NC(=O)[C@H](C)NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccccc1 408739168 YVRLZYCNPPBDGY-SFHVURJKSA-N 455.583 5.394 0 40 JKAB O=Cc1cc(Br)c(OCc2ccccc2Cl)c(I)c1 408848180 QPSFXRAJBYHSIF-UHFFFAOYSA-N 451.485 5.099 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)ccc1OC(=O)Cc1ccccc1 408849450 YSFIRDMKRGZRSZ-CIAFOILYSA-N 496.346 5.885 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(Br)cc1 408914842 XZCQWBJRDPVXMK-UHFFFAOYSA-N 499.308 5.521 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 408918056 FPFMBCGEQPWYNX-YQORSWRPSA-N 499.191 5.897 0 40 JKAB O=C1N/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N1Cc1ccc(F)cc1 409021032 XCAHCYHNRCJCHY-VCHYOVAHSA-N 475.701 5.595 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C1=O 409053329 BWPDGPLZJMECAL-ZKKFKWFVSA-N 450.321 5.096 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 409078144 GTAXKOKSZFBPCU-BKUYFWCQSA-N 493.431 6.444 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 409108134 VGKASAZXGJLYFD-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)ccc1OCc1ccc(Cl)c(Cl)c1 409110105 RKCJZGOYSHWIGM-MOSHPQCFSA-N 468.380 6.878 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCc1ccccc1 409163101 LVQCGZUELJRWHX-BUVRLJJBSA-N 488.565 5.258 0 40 JKAB Cc1cccc(OCc2ccc(C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)cc2)c1 409178464 JVVAMGWXAAGYIQ-UHFFFAOYSA-N 480.516 5.833 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C1=O 409211594 LWGRCKFYBRXIEJ-JJFYIABZSA-N 466.534 5.064 0 40 JKAB O=C(CCS(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)ccc1Cl 409219527 RNSOMKPWCPPWCH-UHFFFAOYSA-N 460.688 5.468 0 40 JKAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(F)c1 409323903 PYXDQFVUMOWDST-UHFFFAOYSA-N 471.312 5.106 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@@H](c2cccc(C(F)(F)F)c2)N1c1ccccc1 409328009 PBMWYXABBORSOD-AREMUKBSSA-N 458.483 7.071 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3c[nH]c4ccc(Br)cc34)C2=O)c1 409349907 RYPCCDKADCNSNU-UWVJOHFNSA-N 484.375 5.222 0 40 JKAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409360515 PYGPPGKEKCFRGN-UHFFFAOYSA-N 481.405 5.232 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 409410683 OJJLGHBBKXQSBF-UHFFFAOYSA-N 456.995 6.044 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2ccccc2F)Cc2cc(-c3ccncc3)ccc21 643563722 PGQNOLSPYXMVBD-UHFFFAOYSA-N 475.608 5.833 0 40 JKAB Cn1cccc1CN(C[C@H]1CCCO1)C1=NCCCCCCOc2ccccc2Oc2ncccc21 1615137124 FTELJIWASWMJIA-XMMPIXPASA-N 488.632 5.593 0 40 JKAB CC(C)CNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 845264 QLOPMLXHADWLGG-UHFFFAOYSA-N 475.696 5.217 0 40 JKAB CN(C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)C1CCCCC1 865818 TUCFWKBGCCTIQX-OCCSQVGLSA-N 491.377 5.772 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1 922453 DKBKBVJVQAIEPN-RUZDIDTESA-N 496.654 5.300 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)cc1 959618 BQBFOPOAVMJHMB-UHFFFAOYSA-N 477.900 5.308 0 40 JKAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 980313 MIIKCGCCNRYBBB-UHFFFAOYSA-N 494.613 5.047 0 40 JKAB Cc1ccc(/C=C/C(=O)N(c2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccco2)o1 1342091 XLQFYGCSCWVZHO-FXXWNWNUSA-N 476.529 5.146 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3sc4ccccc4c3Cl)cc2c1 1359325 YPZCYZWLXOKPMR-UHFFFAOYSA-N 476.985 6.394 0 40 JKAB O=C(c1cccc(Cl)c1)N(Cc1ccccc1Cl)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1378114 FKYVGRBFFRPFGE-UHFFFAOYSA-N 495.362 5.449 0 40 JKAB COc1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)cc2)cc1OC 1447580 LTHLMPMTOABNNO-UHFFFAOYSA-N 464.569 6.068 0 40 JKAB O[C@@H](c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1)[C@H]1CCCCN1 1568013 QFSFJKOAOYSRNK-OFNKIYASSA-N 480.452 6.629 0 40 JKAB O=C(CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccccc1)Nc1cccc(C(F)(F)F)c1 1738476 GTRBMZYFLFAYHI-KGENOOAVSA-N 481.499 5.821 0 40 JKAB CCCCC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)c2cccc(OC)c2)c2ccccc21 1755535 RRKXSXSERLLVJC-JIPXPUAJSA-N 456.586 6.399 0 40 JKAB Cc1cccc2c1N(C(=O)COc1cccc3ccccc13)C(C)(C)c1ssc(=S)c1-2 1768252 BTRWQGXLYBQLSF-UHFFFAOYSA-N 463.649 7.328 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)cc1 2052468 KXDUIMRCBGEPGR-UHFFFAOYSA-N 470.381 6.491 0 40 JKAB O=C1c2ccc(-c3nc4ccccc4s3)cc2C(=O)N1c1cccc(-c2nc3ccccc3s2)c1 2154340 XAKLMKZJTVKOTQ-UHFFFAOYSA-N 489.581 7.041 0 40 JKAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1ccccc1OC(=O)c1ccc(Br)cc1 2188724 BYGQNPXNBGXSJT-UYRXBGFRSA-N 482.717 5.666 0 40 JKAB COc1cc(-c2noc(-c3ccccc3C(=O)Nc3cc(C)ccc3C)n2)cc(OC)c1OC 2232155 IYWCHENKQMRJSU-UHFFFAOYSA-N 459.502 5.299 0 40 JKAB COc1cc(CSc2nc3ccccc3s2)c(OC)cc1CSc1nc2ccccc2s1 2288725 OPMUBTIIVKJYPM-UHFFFAOYSA-N 496.704 7.508 0 40 JKAB CCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc(F)c2)c2ccccc2)C[C@H]1C 2311431 ZGIFHBGXHOMSAO-ZBLYBZFDSA-N 458.577 6.919 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(O)c2)N1c1nc2ccc(Cl)cc2s1 2324916 GXXCUQIDABRYQG-HXUWFJFHSA-N 460.898 5.512 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1)c1ccc2ccccc2c1 2327755 QLGAJBDUCJKZPI-UHFFFAOYSA-N 490.415 7.369 0 40 JKAB CN(C)c1ccc([P@](=O)(OC2CCCCC2)[C@@H](Nc2ccccc2)c2ccc(Cl)cc2)cc1 2368528 XPJUEGPCAKMAKM-SYBRLPANSA-N 482.992 7.470 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(Cl)cc2)c(C)c1 2431998 OVRDKMKFVXPOLJ-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 2446065 DWUYTQJVRCXGCY-UHFFFAOYSA-N 455.342 5.054 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccc(OC)cc2)cc1 2448501 ZJIATIAXVPUHEO-UHFFFAOYSA-N 478.549 5.212 0 40 JKAB O=C(Cc1coc2cc3c(cc12)CCC3)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 2654371 XIVRPVURMQOMMG-UHFFFAOYSA-N 490.437 6.553 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2Sc2nc3ccccc3s2)cc1 2709096 LEAOKUJIONTGFU-UHFFFAOYSA-N 464.593 6.244 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc(F)cc1)Nc1cccc(F)c1 2713454 JYOZQMIAVFFMKG-UHFFFAOYSA-N 477.492 5.200 0 40 JKAB CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2OC)cc1 2717595 SNAGUJCLGLROLZ-DEOSSOPVSA-N 492.641 5.650 0 40 JKAB O=C(c1ccc(COc2cccc(C(F)(F)F)c2)o1)N1CC[C@H](C(F)(F)F)n2nccc21 2733613 IZKCODGSOFWROZ-MRXNPFEDSA-N 459.346 5.228 0 40 JKAB CCOC(=O)c1cc(C)sc1NC(=O)c1cc(-c2ccc(CC(C)C)cc2)nc2ccccc12 2753475 ZMXFQEPHVITEPM-UHFFFAOYSA-N 472.610 6.899 0 40 JKAB CCOc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)sc2c1 3275066 VNUCYLJIVGTEKL-UHFFFAOYSA-N 483.014 6.310 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(F)c(F)c1 3323701 JESQSPIIYIWHRY-UHFFFAOYSA-N 450.363 5.523 0 40 JKAB CCCCCOc1ccc(-c2nc3s/c(=C\c4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc1 3648998 NLLKHPFSINBVAL-PLRJNAJWSA-N 483.593 5.727 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)NC1CCCCC1 3664760 VWTZKDVFBLVFAZ-UHFFFAOYSA-N 460.024 5.743 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 3766924 QIQXJASJVHCENM-UHFFFAOYSA-N 476.605 6.183 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1 4109824 HIXZNDGDOSHYTO-UHFFFAOYSA-N 492.350 5.748 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 4178314 VOYNULGGQDAYBA-BCAKYAHRSA-N 498.619 7.011 0 40 JKAB biogenic O=C(Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1)c1ccccc1 4178582 HWYWVSVKZPGSLT-PAIGMYNKSA-N 471.512 5.302 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)Nc3ccccc3OC)cc2c1 6135034 JVQYHACFBFTACA-UHFFFAOYSA-N 480.678 5.030 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)N(c1ccccc1)c1ccccc1 6446355 WEWPKXXTZJSLBQ-UHFFFAOYSA-N 476.605 6.315 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 8426409 CFQTWHLJOZICNW-UHFFFAOYSA-N 452.561 7.572 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1 8735840 JGCADYWJMDEHQS-UHFFFAOYSA-N 473.602 5.045 0 40 JKAB Cc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3cccs3)C2)cc1 8742676 CKLDRYFMCDMGMC-VWLOTQADSA-N 481.024 7.676 0 40 JKAB Cc1cccc(OCCCn2c([C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)nc3ccccc32)c1 8752926 AMKZIESUJKLZDY-FQEVSTJZSA-N 493.529 6.353 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(OC)cc2)CC1=O 8755391 BCQXZUHIFBIMIZ-QFIPXVFZSA-N 469.585 5.597 0 40 JKAB Cc1ccc(C(=O)[C@H](Sc2nnc([C@@H]3COc4ccccc4O3)n2C)c2ccc(C)cc2)cc1 8777253 IFBWPIGHYUWVRT-UKILVPOCSA-N 471.582 5.661 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1F)c1cccc(Cl)c1 8810221 LDFDEASMNJGQJV-UHFFFAOYSA-N 483.746 5.295 0 40 JKAB O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)Nc1c(Cl)cccc1C(F)(F)F 8825011 VAWUQTBEKHXGFI-UHFFFAOYSA-N 460.279 6.006 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3cccc(C)c3C)CC2=O)cc1 8871507 RWCICRQYUISPIW-HSZRJFAPSA-N 453.586 5.815 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cccc(C(F)(F)F)c1)N(C(=O)Cc1ccccc1)CC2 8878728 CBIZZXUWDSKTKU-QHCPKHFHSA-N 485.502 5.470 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)sc(C(=O)OC)c1C 8901314 QBUXMVPGTJWKDB-UHFFFAOYSA-N 491.521 5.046 0 40 JKAB Cc1c(C)c(C)c(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)c(C)c1C 8923085 LSAZMIPXYUNJFR-LJAQVGFWSA-N 476.016 5.932 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2cccc(C)c2)cc1 9163064 CEIIHVONSPBWCK-UHFFFAOYSA-N 462.550 5.511 0 40 JKAB Cc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(Cl)cc3)sc2c1 9186987 OSLZGBDMGKRRLC-NRFANRHFSA-N 458.926 6.114 0 40 JKAB CCOc1cc(-c2noc(CCCC(=O)Nc3ccc(C)cc3C)n2)cc(Br)c1OC 9206591 YBTVINKZNMZUBW-UHFFFAOYSA-N 488.382 5.485 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)c(Br)c1 9308464 NJQXXXGBHQCQLR-UHFFFAOYSA-N 490.608 5.176 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc3c2=O)cc1 9372987 IPDXSDIXJKAZQR-UHFFFAOYSA-N 485.396 5.381 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3cn(C)c4ccccc34)[C@H](c3ccc(F)cc3)C2)cc1 9391775 VQOGNPXCAJGIRF-VWLOTQADSA-N 473.573 5.796 0 40 JKAB Cc1ccc(Cn2nc(C)c(NC(=O)c3cnn4c3N[C@H](c3ccco3)C[C@H]4C(F)(F)F)c2C)cc1 9435540 UEAUHZXABRVACK-FPOVZHCZSA-N 498.509 5.559 0 40 JKAB Cc1cccc(C)c1OCc1nnc(S[C@H](C(=O)N(C)C)c2ccccc2)n1-c1ccccc1 9468675 CGPQNLYTOQXEJP-VWLOTQADSA-N 472.614 5.385 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccccc1 9478777 AYOPOLLLXCLXSD-RPWUZVMVSA-N 473.001 6.522 0 40 JKAB COc1cc(-c2nnc(SCC(=O)c3ccc(C4CCCCC4)cc3)o2)cc(OC)c1OC 9508371 HLROLQFQYFZKKJ-UHFFFAOYSA-N 468.575 5.785 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(OCc3ccccc3)cc2)sc1C 9556558 UMQUSHZMIDPPKJ-VWLOTQADSA-N 494.572 6.195 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1c(Cl)cccc1Cl)oc1ccccc12 9664472 IGGJKZVGKGKQER-LBPRGKRZSA-N 458.297 6.085 0 40 JKAB CC[C@H](C)c1ccccc1OCC(=O)NCCCCCCNC(=O)COc1ccccc1[C@@H](C)CC 9833548 XSHSPEIKEHRHOW-ZEQRLZLVSA-N 496.692 5.964 0 40 JKAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C)c(Cl)c3)c3ccc(C)cc3c2=O)cc1 9855788 SPYVVRNWRIWNJN-UHFFFAOYSA-N 458.945 5.450 0 40 JKAB O=C(Nc1cccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1)c1ccc(Cl)cc1 9858794 VNWLIHVGGPGVEM-UHFFFAOYSA-N 465.962 5.120 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3ccccc3)o2)nc2scc(-c3ccc(Cl)cc3)c12 9882248 URFSPUSUCKZYTH-UHFFFAOYSA-N 452.948 5.647 0 40 JKAB Brc1ccc(N2[C@@H](c3ccccc3)Oc3ccc4ccccc4c3[C@H]2c2ccccc2)cc1 9968618 AFGSOPHWGPTKBA-LOYHVIPDSA-N 492.416 8.290 0 40 JKAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3C)c12 9969320 VBRQTRMWNBKHNT-UHFFFAOYSA-N 499.661 6.069 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCCC1)N1CCC[C@@H]1c1cccs1 10143500 WPPWSNPQDWGGJZ-HXUWFJFHSA-N 453.633 5.419 0 40 JKAB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 10218551 GDIXFMYVGGPYEG-UHFFFAOYSA-N 450.585 5.464 0 40 JKAB CS(=O)(=O)c1ccc(CC(=O)N(Cc2ccccc2)c2nc3c(Cl)cccc3s2)cc1 10252927 XADXMDKBKSTDRE-UHFFFAOYSA-N 471.003 5.129 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nc4ccccc4c(=O)n3-c3ccccc3F)[nH]c(=O)c2c1C 10316843 VKYUHRVAVICVKR-CQSZACIVSA-N 478.574 5.293 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccc(Cl)c3)nn2[C@H]1c1ccc(O)cc1 12377943 XMAKTDUWCVEEIW-QHCPKHFHSA-N 487.947 5.240 0 40 JKAB CCN1CCN(c2nc(-c3ccc(OC)c(OC)c3)nc3c2sc(=S)n3-c2ccccc2)CC1 12411956 QLFZQCNPZVVOMM-UHFFFAOYSA-N 493.658 5.038 0 40 JKAB O=C(c1ccc(Br)cc1)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1 12469280 RZBLUNICMSXMBA-UHFFFAOYSA-N 467.363 6.559 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3C3CCCCC3)S[C@@H]2C(=O)c2ccc(F)cc2)cc1OC 12550089 OFWQMLMOPVMDMC-GGAORHGYSA-N 482.581 5.124 0 40 JKAB C[C@@H](NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C12CC3CC(CC(C3)C1)C2 12565054 YHDQJQGEQWBAIN-HWWKNPRSSA-N 471.670 6.557 0 40 JKAB COc1ccccc1-n1cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccccc1C(C)C 12600360 YKLXTCQARNSCCC-UHFFFAOYSA-N 492.044 7.056 0 40 JKAB CSc1ccccc1NC(=O)[C@@H]1SC(Nc2c(C)cccc2C)=C(C(=O)N2CCCCC2)C1=N 12613969 JHACDUOMLLNDSM-HSZRJFAPSA-N 494.686 5.435 0 40 JKAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 12690995 PPRADMCYFKUXPX-CMDGGOBGSA-N 488.371 5.655 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)o1 12785591 IMWYOFJMMHNZRE-LJQANCHMSA-N 477.561 5.670 0 40 JKAB C[C@@H](Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)C(=O)NCc1ccccc1Cl 12821320 QNXFZESMURCGKN-GFCCVEGCSA-N 473.982 5.241 0 40 JKAB COc1ccc(Sc2cc(CSCc3ccc(Cl)cc3)nc(-c3ccccn3)n2)cc1 12952344 CDBGMOAIKRZWML-UHFFFAOYSA-N 466.031 6.785 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC 13026927 FBTOXMWMSKHJAO-VWLOTQADSA-N 462.546 5.052 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 13117990 VPIDNAZCYJOQLK-OLZOCXBDSA-N 481.474 5.930 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc12 13499182 ISWZPHNIJDJHPY-HHHXNRCGSA-N 496.615 5.172 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13499672 VBSIUVMVYJARJU-MHZLTWQESA-N 498.675 6.099 0 40 JKAB CN(c1ccc2sc(C(=O)Nc3c(F)cccc3F)cc2c1)S(=O)(=O)c1ccc(Cl)cc1 13609852 NCVXPFGKBJQKEW-UHFFFAOYSA-N 492.956 5.910 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2ccc(C)c(Cl)c2)cc1 13672607 NOPUGHYKPGWKBB-UHFFFAOYSA-N 485.049 5.210 0 40 JKAB Cc1cc(OC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3 13748880 ZNBDAHCFFKRFLK-MHZLTWQESA-N 497.547 5.553 0 40 JKAB Cc1ccc(C(=O)N(c2ccccc2)[C@H]2C[C@@H](C)N(C(=O)/C=C/c3ccco3)c3ccccc32)cc1 13775114 OCIOUTXRTKZDND-ZHBGYIQRSA-N 476.576 6.815 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@@H]4C)c(Cl)c3N2)cc1OC 13799824 QHTNLADZSCJLBC-DXCKQFNASA-N 486.922 5.229 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2CC)cc1 13842233 LOAVNXLZYYKPLC-UHFFFAOYSA-N 465.406 5.477 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)NCc2ccco2)c1 13943880 ITGAHYXUNWTYKL-LJAQVGFWSA-N 491.547 5.298 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCc1csc(-c2ccsc2)n1 14642946 NDPAZGIXTKFCPX-UHFFFAOYSA-N 470.597 5.054 0 40 JKAB Cc1ccc(-n2c(SCCCn3c(=O)[nH]c4ccccc43)nnc2-c2ccccc2F)cc1 15274807 ZLCXTAHWBKROLT-UHFFFAOYSA-N 459.550 5.207 0 40 JKAB Cc1occc1-c1nnc(SCc2csc(-c3ccc(C(C)C)cc3)n2)n1Cc1ccccc1 15524963 XYHCJFKVEUSEFR-UHFFFAOYSA-N 486.666 7.434 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc(Br)c(O)c(OC)c2)N3)C1 15945773 IDERGCFJXDRJSF-BUXKBTBVSA-N 479.440 6.195 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 15946355 KWGLUAYIBFQMKX-HXUWFJFHSA-N 472.408 5.966 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3cccc(C)c3C)c3cc(Br)cc(C)c3n2)c1 15946814 BEJCUKNRIBCBJY-UHFFFAOYSA-N 475.386 6.850 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NCC(=O)N1CCC(Cc2ccccc2)CC1 15978144 UCBKXYFCTUFPAL-UHFFFAOYSA-N 462.615 5.485 0 40 JKAB CCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)NCC2CCCCC2)ccc1OCc1ccccc1 16044694 YNMRGUMDNVTRNA-RLHAVTDZSA-N 465.590 5.306 0 40 JKAB O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 16431638 STKUQJIHHCHOLY-UHFFFAOYSA-N 450.281 6.709 0 40 JKAB C[C@@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CCN1C(=O)Nc1cccc(C(F)(F)F)c1 16609580 ATCPFJIDCOJZHL-CYBMUJFWSA-N 474.405 5.494 0 40 JKAB CC[C@H](CCNC(=O)Nc1ccc(Cl)c(Cl)c1)NC(=O)Nc1ccc(Cl)c(Cl)c1 16611315 WSVRQBNGXRYSIO-LLVKDONJSA-N 478.207 6.412 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(C)c4OC)ccc3o2)cc1 16692057 YJSQYXDWJQJPOM-UHFFFAOYSA-N 461.543 5.337 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1 17709637 YQODCSQOSHCRFB-MRXNPFEDSA-N 481.647 5.965 0 40 JKAB CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 17750553 RHKJBKFWHYYCKC-PVHODMMVSA-N 486.568 5.315 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c(C)c1 20104513 LRDSTFJPHFGCRB-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB Clc1ccc(-c2n[nH]c(SCc3ccc(I)cc3)n2)c(Cl)c1 20195562 UIJNZCXGBHPEBQ-UHFFFAOYSA-N 462.143 5.675 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc1Cl 20411369 WFQUFNBVCUTRTE-UHFFFAOYSA-N 494.016 6.797 0 40 JKAB COC(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)sc2c1 20412364 BIOITCLQOYOJBX-QPJJXVBHSA-N 473.337 6.302 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(OCCSc2ccccc2)cc1 20456745 RRIDDXOCNDOVSB-UHFFFAOYSA-N 458.048 6.174 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)cc3n2)cc1 20611280 IENOCTDQZQIVHR-WYMLVPIESA-N 468.488 5.789 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1 21576122 ZLKJAYZRZOJBEG-UHFFFAOYSA-N 483.568 5.435 0 40 JKAB CC(C)n1ncc2c(C(=O)N(C)[C@H](C)c3ccc(-n4cncn4)cc3)cc(-c3cccs3)nc21 22134530 GLXGAMBEIHKPDC-QGZVFWFLSA-N 471.590 5.155 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 22526521 VWBIDMNCJJHOHR-NRFANRHFSA-N 462.930 5.076 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2)CC1 22750167 OIPSLPCBIHFRIA-WYMLVPIESA-N 492.019 6.009 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cccnc2SC(F)F)c(C)n1CCc1cccs1 23078972 RSKZKXHFRMWHRF-UHFFFAOYSA-N 450.532 5.159 0 40 JKAB CCN(CC)Cc1nc(N[C@@H](c2cc(OC)cc(OC)c2)c2nccn2C)c2c(C)c(C)sc2n1 24528563 IEVHXMCECKUFPY-QHCPKHFHSA-N 494.665 5.102 0 40 JKAB CSc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 24984017 SDMSNXRVYHKPAQ-UHFFFAOYSA-N 481.426 5.697 0 40 JKAB O=P1(NC[C@H](c2ccc(F)cc2)N2CCOCC2)C=C(c2ccccc2)OC(c2ccccc2)=C1 25325818 IHLJNWKWSDFNBK-AREMUKBSSA-N 490.515 6.094 0 40 JKAB Cc1nn(Cc2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)o2)c(C)c1Br 27980632 QDDJUOAIMSIJBE-UHFFFAOYSA-N 458.234 5.055 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccc(C)cc1 28047306 DBMOZMQOHQJZSH-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB CCc1c(C)sc2nc(SCc3cccc4cccnc34)n(C[C@H]3CCCO3)c(=O)c12 29865630 OQRUEGOXNBPNEX-GOSISDBHSA-N 451.617 5.348 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1Cl 32693361 FNRCGXJTMHXFPS-UHFFFAOYSA-N 454.382 6.781 0 40 JKAB O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)/C(=C/c1cccs1)c1cccs1 32910082 NGHZCKZULQNSBM-FOWTUZBSSA-N 450.566 5.316 0 40 JKAB Cc1cc([C@@H]2CCCN2Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)on1 32932619 BVFPBRXGPHUSKV-NRFANRHFSA-N 466.010 5.874 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4ccccc4OC)oc3C)nc3ccccc3c2=O)cc1 32984732 KLLDGBYAAHQAEC-UHFFFAOYSA-N 499.592 6.049 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3cc(C)ccc3C)nc2c1 33074213 RZFKLKPPYDEQGM-UHFFFAOYSA-N 485.653 5.688 0 40 JKAB COc1cc(/C=C2/CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC 33397350 JWMPFSCSJKHVNO-BKUYFWCQSA-N 496.563 5.515 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(C)c(Cl)c4)C3=O)o2)cc1 33625843 CDYXPEUYFLNYBU-NDENLUEZSA-N 499.013 6.376 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC=C4N(c5ccccc5)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 33652620 BXTWQZJDEZPOJO-SAXITUARSA-N 461.734 8.628 0 40 JKAB COc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)c3ccccc3C2=O)cc1 34863605 GLOJFVMXVCWKPI-VUTHCHCSSA-N 475.544 5.997 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/SC(=S)N([C@H](CC(C)C)C(=O)O)C3=O)cc2)cc1 35039473 LHBVFOZEBPJWLV-TTYLXTBDSA-N 455.601 5.275 0 40 JKAB CCOC(=O)c1c(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)sc2c1CCCC2 39755863 OFXINLWXZKJPAK-UHFFFAOYSA-N 461.027 5.308 0 40 JKAB CCOC(=O)C[C@@H](c1ccccc1)C1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1 40139139 ZMWGNBYFMPKTRI-DEOSSOPVSA-N 490.625 5.590 0 40 JKAB COc1ccccc1Nc1nc(-c2sc(NC(=O)c3cccc(C(F)(F)F)c3)nc2C)cs1 40556484 XYUMINMZWPGKAK-UHFFFAOYSA-N 490.532 6.598 0 40 JKAB COc1ccc(NC(=O)CS[C@@H]2OC(c3ccc(C)cc3)=N[C@H]2c2nc3ccccc3s2)cc1 41154895 ZQPWYEKOGJBXNA-OZXSUGGESA-N 489.622 5.829 0 40 JKAB O=C(c1ccco1)N1CCC(N2C(=O)[C@H](Oc3cccc(Cl)c3)[C@@H]2c2ccc(Cl)s2)CC1 48235781 ALHDPPIGUOHOJX-LEWJYISDSA-N 491.396 5.284 0 40 JKAB COc1ccc(CNC(=O)[C@@H]2Cc3cn(Cc4ccncc4)c4cccc(c34)[C@H](CC(C)C)N2)cc1 49171638 YKBJZAPYRBLEQT-SVBPBHIXSA-N 482.628 5.011 0 40 JKAB biogenic,in-vitro Cc1cc(=O)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(-c2cccc(Cl)c2)n1 57526769 OQNVHBXYTJNEPN-UHFFFAOYSA-N 456.251 5.183 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)NCc1ccco1 59489598 LEWNHJYCNZDGRY-UHFFFAOYSA-N 457.964 5.204 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2nc(SCc3c[nH]c4ccccc34)sc2c1 59489683 XZUNJWIJWRBCPC-UHFFFAOYSA-N 491.597 7.024 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)Nc1ccccc1Cl 67207426 WJXCUEWTRFAVGV-UHFFFAOYSA-N 457.715 5.260 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1C 67217479 BIXORDVCHGFBNO-UHFFFAOYSA-N 489.981 5.288 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)N3CCCc4ccccc43)nc3ccsc3c2=O)cc1C 67689980 CCWZXQYIAFTQKF-UHFFFAOYSA-N 475.639 5.195 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cccc(SC)c2)cc1 71328040 ORXXUZOWVKUIFB-UHFFFAOYSA-N 455.649 5.897 0 40 JKAB CN1C(=O)[C@@H](NC(=O)Nc2ccc(OCc3ccccc3)cc2)N=C(c2ccccc2)c2ccccc21 95929345 KXZVUKVPNGSEBP-MUUNZHRXSA-N 490.563 5.227 0 40 JKAB O=C1[C@H]2CC[C@H](c3ccccc3)C[C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 100394380 YVSVXKPWJPJXJM-BULFRSBZSA-N 466.364 6.859 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(O)=C2[C@H]1c1cccc(Cl)c1 100426798 XEWSGFCXLOZCRO-WHLCRQNOSA-N 491.418 7.954 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1c(F)c(F)c(F)c(F)c1F 101003512 RKKPOMVVWXFLBL-XNFNUYLZSA-N 493.431 5.806 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1c(NC2CCCCC2)c2ccccc2oc1=O 101095461 RNXGHWSIYPEHMF-UHFFFAOYSA-N 471.351 5.561 0 40 JKAB CCOc1cc([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)ccc1O 101149652 LBUYNAOGDHTSOT-XPNTWCBSSA-N 499.350 5.149 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@H]2C(=O)N1c1ccc(Cl)cc1 102730415 MQPPHYGHLMXTPS-VJBWXMMDSA-N 490.346 5.593 0 40 JKAB c1ccc(C2(c3ccccc3)N=N[C@H]3[C@@H]4C[C@H]([C@H]5N=NC(c6ccccc6)(c6ccccc6)[C@H]45)[C@H]32)cc1 103110746 PNBPQOGGSJZGIZ-WHDGKDTNSA-N 480.615 7.425 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1ccccc1 106696843 QVQUEMATTYUSRB-UCQKPKSFSA-N 497.975 6.693 0 40 JKAB COc1ccc2c(c1)CN([C@@H](C)[C@H]1CC[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]13C)CO2 118915651 JVEDHWWWBFCUKI-HSGIZFOHSA-N 467.694 6.255 0 40 JKAB in-vitro Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C\c3ccc(Br)cc3)cc2)cc1 165978122 UDHCDVGKGPSNLA-FPLPWBNLSA-N 454.411 8.706 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)c(C)c1 206591758 NZYYXVBMEHNIPB-UHFFFAOYSA-N 484.046 5.816 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)C2=O)cc1 214498627 RVTKMRPXVFFRRI-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3ccccc3OCC(=O)Nc3ccccc3)C2=O)cc1 214609951 DYBMPGGBLGJFBM-HZHRSRAPSA-N 458.539 5.249 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1O[C@H](C)CC 214944445 BVISBFJLUPETKL-NWGMWSOJSA-N 490.419 6.262 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 222502344 SWXWPHRETCZUDC-FDDCHVKYSA-N 477.070 5.304 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 222543993 NTFDGGPEALGSRV-XMMPIXPASA-N 485.024 5.347 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 223040383 HBBPYBCZUCJACJ-FQEVSTJZSA-N 461.071 5.854 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1C1CCCCC1 223115900 XVNSSZFWOMORPL-DHIUTWEWSA-N 472.441 6.954 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(CC)cc1 223170123 FXANWPKMGSKQCA-MUUNZHRXSA-N 456.630 5.266 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 223272229 DWQBGXOXRGEDBL-AREMUKBSSA-N 495.088 5.658 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1C(C)C 223327254 KALWIBGULGUJMS-QGZVFWFLSA-N 472.632 5.480 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1Cc1ccccc1 223381602 KOZXSFLQMHXPHL-RRPNLBNLSA-N 452.627 5.721 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n(-c2cccc(Cl)c2)c1C 223846224 HJWIPLWVFFCDBO-UIOOFZCWSA-N 489.044 6.334 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 224067198 OPLOGHAYXWEESD-AREMUKBSSA-N 460.643 5.253 0 40 JKAB COc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 224068688 XEFBLQNCCAAGNL-HSZRJFAPSA-N 484.640 5.693 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1C 224122492 LEURFERFANLJJD-HHHXNRCGSA-N 495.044 5.540 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 224243115 JJYGQTQODIYIAI-VWLOTQADSA-N 483.439 5.702 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)c1 224313682 HXNQZLCAKJQAGL-UIOOFZCWSA-N 473.045 6.628 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224320784 LAFWKURASXYCDB-IZLXSDGUSA-N 466.654 6.592 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 224385616 HEGZPUWQGJCNLK-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1cccc(C)c1 224385756 NNWVXAOCAGJSCG-UHFFFAOYSA-N 453.538 7.017 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc4c(c3)oc3ccccc34)c2)cc1 224400950 USXXLJSVGGNGPM-UHFFFAOYSA-N 490.968 6.601 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224458387 MMHHCXRXTBGIGR-HHHXNRCGSA-N 474.620 5.540 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 224526792 HPZYYPPQOWIQBF-HSZRJFAPSA-N 491.459 5.855 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)c1 224546653 YHUJRABEUBWUMR-BJKOFHAPSA-N 496.419 6.834 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 224567723 UBYODGWTMMDARM-DEOSSOPVSA-N 489.081 5.448 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(N(C)C)cc1 224575500 BQJJKNBCCBLXDR-FTJBHMTQSA-N 469.614 5.124 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224748768 FJQAWSMBYININW-NRFANRHFSA-N 471.041 5.674 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 224779594 ZVRHRJXQDLIPRS-KRWDZBQOSA-N 463.405 5.238 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Br)s1 224859444 FCZJMPSPEHDKGD-IRXDYDNUSA-N 466.813 5.442 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 224895506 FUIMHMFOBWDFON-MRXNPFEDSA-N 497.850 5.892 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 224964999 SSUIFWDZYGIEDA-HHHXNRCGSA-N 458.577 5.067 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225006406 WOSKVJQVPGQGKD-INIZCTEOSA-N 483.461 5.179 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225276610 FSRTUVZXWGIITK-DEOSSOPVSA-N 489.591 5.053 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1C 225279408 IIFLFHYSYVPHFI-KAYWLYCHSA-N 498.608 5.412 0 40 JKAB CC(C)(Cc1ccccc1)NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 225316556 CLQSOCLCVJFCSL-UHFFFAOYSA-N 491.440 5.326 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 225332423 SPKVMDCZRDSWPQ-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 225589382 KNBURJCDNKONIT-OPAMFIHVSA-N 499.479 6.088 0 40 JKAB CC[C@@H](NC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccc(OC)c(OC)c1 225719145 UONSDOBLNFNERG-JOCHJYFZSA-N 452.645 6.434 0 40 JKAB CCOc1ccc(NC(=O)C(Cc2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12 225936262 VBYATIQDANUTBV-UHFFFAOYSA-N 471.600 7.406 0 40 JKAB CCOc1ccc2cc(S(=O)(=O)N3CCN(c4cc(Cl)ccc4Cl)CC3)ccc2c1 231423739 DUKWQBSUTCCXPL-UHFFFAOYSA-N 465.402 5.056 0 40 JKAB CCCn1cc(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)cn1 257246521 IUMHBMMSBAOUHX-UHFFFAOYSA-N 474.649 5.003 0 40 JKAB O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2)C1)N1CCCCC1 257250271 JLVRMNPQXVXDOW-AREMUKBSSA-N 454.998 5.044 0 40 JKAB CCc1ccc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)c1 257276603 NULIPZIDAXNMLY-UHFFFAOYSA-N 467.352 6.539 0 40 JKAB Cc1c(C(=O)N2CCCC[C@@H]2C[C@@H](NC(=O)C(C)(C)C)c2ccccn2)oc2ccc(Cl)cc12 257304143 SKGKAIQYJWGLSF-DENIHFKCSA-N 482.024 6.078 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)N3c4ccccc4S[C@@H]4C=CC=C[C@H]43)c2)o1 408526345 AXPNMXNNRZPJBA-NFBKMPQASA-N 491.952 5.571 0 40 JKAB Cc1ccc(F)c(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)c1 408544364 SPEJIORIOGAVMW-UHFFFAOYSA-N 466.969 5.690 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)c1 408545908 BHMCOJRCTGNGDV-UHFFFAOYSA-N 493.025 5.769 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1Cl 408548238 QTWHWYGEQJZWIC-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(CNc2ccc(Cl)cc2)cc1Br 408555642 HOBZQLDDKBQVPR-UHFFFAOYSA-N 475.770 5.741 0 40 JKAB O=C(COc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1Br)Nc1ccccc1F 408557593 PEBCDTIFOUBZHY-UHFFFAOYSA-N 498.179 6.525 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1NC(=O)c1ccccc1 408559796 YYEPDJYZVDDQNV-UHFFFAOYSA-N 488.565 5.327 0 40 JKAB CCn1c(-c2ccc(Cl)c(Cl)c2)c(C)s/c1=N\C(=O)c1cccc(Br)c1 408562896 SEHAYYOEAMVSGF-NMWGTECJSA-N 470.219 6.355 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 408581961 BFQSQMWGOYNJJV-UHFFFAOYSA-N 465.015 5.010 0 40 JKAB CCn1c(S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)O)nnc1-c1ccc(Cl)cc1 408635181 XRJULYCASUWDKD-KQWNVCNZSA-N 492.000 6.415 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccc(Cl)c(Cl)c1)Sc1nc2ccccc2o1 408635232 YMOWZBMUGGXHHA-MTJSOVHGSA-N 472.349 6.931 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3-c3ccccc3)cc2)C1)c1cccs1 408639184 WBNCRTBJTIUXRF-OAQYLSRUSA-N 497.572 5.986 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc3ccccc13)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408651617 GYUBZGUHBSRHIJ-SIQOOTDXSA-N 470.355 5.937 0 40 JKAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c2)cc1C 408688097 WDYRXLPEPPPXLJ-AGTZKDDFSA-N 498.582 5.952 0 40 JKAB COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCc1cccc2ccccc12 408887472 OSHMKKRZKIYLBZ-QQXSKIMKSA-N 464.546 5.198 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C1=O 409053324 BWPDGPLZJMECAL-NFJKTXFASA-N 450.321 5.096 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O 409073235 GGUKKJGFSQYMHD-PTZPRWATSA-N 470.550 5.441 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)cc(I)c1OCc1ccccc1 409112023 JSUDFMIYISPOKI-UHFFFAOYSA-N 487.381 6.498 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCc1ccc(F)cc1 409113968 JWVCNPJBXGFURD-UHFFFAOYSA-N 458.371 6.795 0 40 JKAB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 409132791 KBAQYXVTTOSQRW-WOJGMQOQSA-N 482.783 5.364 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2cc(C)cc(C)c2)cc1 409135555 QIPDCDSTIMCTAD-UHFFFAOYSA-N 484.621 6.113 0 40 JKAB O=C1S[C@@H](Cc2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1ccc(Cl)cc1 409145301 OCADCIJRHLTZAZ-QFIPXVFZSA-N 455.938 5.865 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1C 409151377 GKFOZWTXSALFCL-UHFFFAOYSA-N 487.206 6.154 0 40 JKAB C[C@@H]1CCC[C@@H]2C1=NN(C(=O)COc1ccc(C(C)(C)c3ccccc3)cc1)[C@@]2(O)C(F)(F)F 409181644 FGPBTHAYZWSYAP-ZIYZLLSTSA-N 474.523 5.277 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c1 409181926 GTZFRVBFBRXVRY-UHFFFAOYSA-N 485.414 5.212 0 40 JKAB O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(COc2ccc(Br)cc2)cc1 409183011 RGAMJLYOJWUNRI-UHFFFAOYSA-N 465.372 6.404 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1cccc(F)c1 409203152 WJUZLCLHCSVRDM-YDZHTSKRSA-N 483.948 6.698 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)o2)c(C)c1 409213104 SJHPCSYQHQOWHB-UDWIEESQSA-N 453.903 5.936 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1C 409346798 OHTRZKRWHWYTHG-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 409359517 OSFLBXUFMMCNNM-GOSISDBHSA-N 483.852 6.195 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)c(Cl)c1)c1cc(C)cc(C)c1 409390020 SRUBILWKUVOFHJ-UHFFFAOYSA-N 487.021 5.416 0 40 JKAB COc1cc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)ccc1OC(C)C 524730923 CNPQDSHZKFUPQF-AREMUKBSSA-N 487.600 5.293 0 40 JKAB biogenic CC(=O)N1CCCCCCCN(C(=O)CN2CCC(Cc3ccccc3)CC2)Cc2ccccc21 643553279 IIENEKYKBQTFEM-UHFFFAOYSA-N 475.677 5.287 0 40 JKAB CCN1CCCCN(C(=O)C2(c3ccc(F)cc3)CCCC2)[C@@H](C(C)C)COc2ccccc2C1=O 643567412 WJFNPNFEMFXXKU-AREMUKBSSA-N 494.651 5.826 0 40 JKAB CCN1CCN(Cc2cc(C(C)C)ccc2OC)CCOc2ccccc2Oc2ncccc2C1=O 643571823 MKJTZGRVSUONDC-UHFFFAOYSA-N 489.616 5.363 0 40 JKAB c1cc(-c2ccc(Nc3ccc(-c4cccc5ccccc45)cc3)cc2)cc(-c2cccc3ccccc23)c1 2113474286 BZJTUVUEBIZTHO-UHFFFAOYSA-N 497.641 10.738 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccc(OC)cc2)cc1 650744 DJVSHYKTEAUECV-UHFFFAOYSA-N 489.601 5.018 0 40 JKAB Cc1ccc(CN2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc(O)c2)cc1 703978 AXVJIHQBLJDBGW-JOCHJYFZSA-N 476.326 5.315 0 40 JKAB O=C(Nc1cccc(NC(=O)c2ccccc2I)c1)c1cccc(Cl)c1 805624 NFQIFZDUYVETRZ-UHFFFAOYSA-N 476.701 5.449 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 825575 YHBJEJVECKWQFH-UHFFFAOYSA-N 495.686 6.083 0 40 JKAB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2cccc(Br)c2)c2cc(Cl)ccc21 990100 ZPKKFFWQMGNJTP-XMMPIXPASA-N 484.777 5.418 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3n2)c1 998723 LDINXKSIYMFXQV-UHFFFAOYSA-N 452.436 5.017 0 40 JKAB O=C(CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3)Nc1ccccn1 1241769 OZIWXOSZGKJLQX-UHFFFAOYSA-N 469.595 5.521 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)c1 1248217 BFURGWYRKGYKSL-UHFFFAOYSA-N 491.638 5.338 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1ccccn1 1339106 YKDMXERZBXKXOP-RUZDIDTESA-N 463.528 5.192 0 40 JKAB CC(=O)c1cccc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NCc2ccco2)c2ccccc2)c1 1365029 JPPAKSQFFXIGQE-XMMPIXPASA-N 487.581 5.260 0 40 JKAB Cc1cccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)Nc2ccccc2Cl)c1 1378235 DKXXERCSNWAKIG-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB COc1ccc(NC(=O)[C@H]([C@H]2CC=CCC2)N(Cc2cccnc2)C(=O)Cc2ccccc2)c(OC)c1 1405519 FPFYJZORCNIYBO-OUTSHDOLSA-N 499.611 5.034 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc2nn(-c3ccc(Cl)cc3)nc2cc1C 1838681 QMNVZXQPGPQYKQ-FPYGCLRLSA-N 487.774 6.350 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)n1c(COc2ccc(Cl)cc2Cl)nc2ccccc21 1880402 DMWBKBDSTWUHKQ-UHFFFAOYSA-N 467.761 5.813 0 40 JKAB Cc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3ccccc3)n2-c2cccc(Cl)c2)cc1 2074318 DJKOIUWPMYIPPR-SFHVURJKSA-N 478.021 5.961 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)sc2c1CC[C@@H](CC)C2 2081912 PXWPNGOTZNAHAV-LSDHHAIUSA-N 450.000 5.808 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc(Cl)c3C)o1)Nc1ccccc1-2 2095982 YNNQWWJPEINVSV-XMMPIXPASA-N 493.032 7.546 0 40 JKAB CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCC3=CCCCC3)CC(=O)N21 2109805 FTYAYTYVSJSSOD-ABYGYWHVSA-N 483.612 5.142 0 40 JKAB biogenic COc1ccc2c(c1)c(C(=O)COc1ccc3c4c(c(=O)oc3c1C)CC[C@@H](C)C4)c(C)n2C 2110850 OIBCZCMANCPREY-OAHLLOKOSA-N 459.542 5.297 0 40 JKAB biogenic Cc1c(OC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCCC3 2147326 ZQVVHZMHVXELAX-QFIPXVFZSA-N 477.557 5.022 0 40 JKAB biogenic COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C)cc1 2161783 WLUYLIOHVOWNJV-OYKKKHCWSA-N 463.530 5.958 0 40 JKAB Cc1cccc(CSc2nnc([C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)o2)c1 2220452 QHEPQCQGJPOYHC-NRFANRHFSA-N 464.591 5.960 0 40 JKAB O=C(COC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccc(Cl)cc1 2228680 DJTLDZPDTZZHPW-UHFFFAOYSA-N 478.935 6.657 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4)n12)CC(C)(C)OC3 2323082 UYOMEIWJZPYCOP-UHFFFAOYSA-N 499.687 5.423 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2327486 ZCPLAAZUOPYDOM-UHFFFAOYSA-N 459.358 5.789 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1cc(Cl)ccc1Cl 2392064 IEXDOPZRAVWOFR-UHFFFAOYSA-N 460.346 5.019 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)cc1 2412338 DAAZBMHXWJNHJW-SANMLTNESA-N 453.538 5.515 0 40 JKAB CCOc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2OCC)cc1OC 2449796 ADDYGOBWLCXWRD-WUFINQPMSA-N 496.567 5.297 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1 2594451 BDQZGQHYTZSGKM-HNNXBMFYSA-N 485.436 8.046 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)cc1OC 2624477 VGABSZJLLOLKSM-LNKIKWGQSA-N 470.388 6.269 0 40 JKAB Cc1cc(C(=O)CSc2nnc(NC3CCCCC3)s2)c(C)n1Cc1ccc2c(c1)OCO2 2646374 RNGQWOFNTBQQAO-UHFFFAOYSA-N 484.647 5.453 0 40 JKAB CCOc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3cccc(OC)c3)c1C2 2690404 NDMBODHIWGERKY-UHFFFAOYSA-N 499.592 5.978 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)c(OC)c1 2752787 DRPJJTXGGVYKRR-UHFFFAOYSA-N 453.325 6.478 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2781767 BMDQOWIKYHRLBL-UHFFFAOYSA-N 469.192 5.162 0 40 JKAB COc1cc(-c2cc(C(=O)NCc3ccc(Cl)cc3)c3ccccc3n2)cc(OC)c1OC 3209561 UUCXYVWQTZOHHH-UHFFFAOYSA-N 462.933 5.511 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(Br)cc1 3220164 FDLKBKROACSYQJ-UHFFFAOYSA-N 454.349 5.324 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OCC(=O)Nc4cc(Cl)ccc4C)ccc3c2=O)cc1 3223169 XMUQJUSFLZTHAR-UHFFFAOYSA-N 463.917 5.756 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)NC(c1ccccc1)c1ccccc1 3249345 GYTZKUBGBNKCPH-UHFFFAOYSA-N 487.559 5.602 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1CCc1ccccc1 3252421 BJONCYRUFIXRRA-FQEVSTJZSA-N 490.698 6.417 0 40 JKAB CN(NC(=S)Nc1ccc(Cl)cc1Cl)C(=S)Nc1ccc(Cl)cc1Cl 3253342 ZORQXWGOYVCUJC-UHFFFAOYSA-N 454.235 5.830 0 40 JKAB O=C(O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1cccc(OC(F)F)c1 3278579 DNERMZOHKXVLRL-IBGZPJMESA-N 499.819 6.497 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)c3cc4ccccc4cc3O)ccc21 3335952 RIALWPXIXWUXEF-KRWDZBQOSA-N 452.510 5.857 0 40 JKAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCc1csc(-c2ccccc2)n1 3426924 QJDVJTNVWPOZIC-LJQANCHMSA-N 495.453 5.712 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(-c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)cs1 3443757 UYMKAQHSFIELES-FQEVSTJZSA-N 473.598 5.558 0 40 JKAB O=c1c2ccccc2nc(SCCSc2ccc(Cl)cc2)n1-c1cccc(C(F)(F)F)c1 3446685 GBFXTMPZSYLGQM-UHFFFAOYSA-N 492.975 6.942 0 40 JKAB COCCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nc2ccccc2c1=O 3446901 LSSWHDWYDDUEPW-DEOSSOPVSA-N 473.598 5.132 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1ccccc1OCC)N(C(C)=O)c1ccccc1-2 3655229 XYPHKTQPHDATOM-VWLOTQADSA-N 478.618 6.054 0 40 JKAB O=C(N[C@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 6444547 YDMPCDLGFWNZBS-AWEZNQCLSA-N 456.982 5.641 0 40 JKAB O=S(=O)(Oc1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1)c1ccc2ccccc2c1 8452332 DLBHBYQZXFFTRT-UHFFFAOYSA-N 490.558 5.528 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)ccc1Br 8758999 SMXCMKOTGFFHEF-UHFFFAOYSA-N 483.185 5.301 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810382 UVVROSGMJMIQGV-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)c1 8832123 YREMBSQBWSZNDG-UHFFFAOYSA-N 450.494 6.431 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 8832124 UQFUGPXTDWKPII-CAOOACKPSA-N 450.925 7.467 0 40 JKAB C[C@@H](Oc1c(-c2ccccc2)oc2ccc(Cl)cc2c1=O)C(=O)Nc1ccccc1C(F)(F)F 8978607 YUIFQKIICNQFQG-CQSZACIVSA-N 487.861 6.538 0 40 JKAB Cc1ccc2nc(NC(NC(=O)CCc3ccccc3)(C(F)(F)F)C(F)(F)F)sc2c1 9011792 UNBMZLCMXPXPQS-UHFFFAOYSA-N 461.431 5.587 0 40 JKAB O=C(C1CCN(Cc2c(F)cccc2Cl)CC1)N(Cc1ccccc1)Cc1ccccc1 9063648 VJOLUJOGWNSHDQ-UHFFFAOYSA-N 450.985 5.920 0 40 JKAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCC(Cc2ccccc2)CC1 9250448 YNJDVPLLJUDXBW-UHFFFAOYSA-N 488.653 5.467 0 40 JKAB COc1ccc([C@H](Nc2ccccc2)P(=O)(OC2CCCCC2)OC2CCCCC2)cc1OC 9424129 GZEDHWIYCOLHPM-HHHXNRCGSA-N 487.577 7.706 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1cccc(C(C)=O)c1 9442977 SGNUVXXSFIWQBP-LJQANCHMSA-N 498.624 5.898 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2cccc(-c3csc(C)n3)c2)c1 9465755 XQROQVXQJRFNEN-UHFFFAOYSA-N 489.622 6.110 0 40 JKAB c1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc6ccccc6n5)nc4c32)cc1 9583819 WRMUCAXOQBMULF-SANMLTNESA-N 477.527 6.779 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 9599167 SKSFHAZMQWTEAT-UHFFFAOYSA-N 494.875 7.270 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)c3nnc(-c4ccccc4)o3)n2C2CCCCC2)cc1 9646326 OFYRZQHGTZWKLE-QGZVFWFLSA-N 461.591 6.362 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1CCc1cccs1 9647713 IDEFHUYSXWKOGG-UHFFFAOYSA-N 467.572 5.163 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2)s1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9792563 QHRZSYGJMXBRJT-OAHLLOKOSA-N 467.645 5.390 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccccc1 9987548 IFCZYMLEHBXORI-UHFFFAOYSA-N 472.614 5.799 0 40 JKAB CCCCNC(=O)c1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 10473193 YGTOJOYAMXEWGX-UHFFFAOYSA-N 461.400 5.294 0 40 JKAB CC[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 11014532 UQICKBWIPJLCEO-HKBQPEDESA-N 457.935 5.055 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCc2cccc(Br)c2)o1 11903998 TUXWJZRUAQLGAI-SFHVURJKSA-N 490.423 5.933 0 40 JKAB CCOc1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)cc1 12274517 AZJDUJMESQPXRK-UHFFFAOYSA-N 473.920 5.688 0 40 JKAB O=C(CSc1nnc(NCc2ccco2)s1)N1CCc2sccc2[C@@H]1c1cccs1 12552178 HZDNCDXAWFSBPI-GOSISDBHSA-N 474.658 5.133 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)Nc4ccc5c(c4)NC(=O)[C@@H](C)O5)cc3)sc2c1 12555851 IVYYKJHUDXLLQG-HZPDHXFCSA-N 472.570 5.430 0 40 JKAB COc1ccc2c(c1)nc(-c1ccc(O)c(OC)c1)n2-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 12577911 LDAYGKBOAGXNMM-UHFFFAOYSA-N 474.601 6.716 0 40 JKAB Cc1ccc(Cl)c(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c1Cl 12578340 ZRHNLHUVZIDQKH-UHFFFAOYSA-N 492.359 5.945 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(NCc3ccc(F)cc3)s2)cs1)c1ccc(C)cc1C 12601012 DKQHRVWCKRUGRS-UHFFFAOYSA-N 499.662 6.340 0 40 JKAB Fc1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Oc3ccccc3)cc2)cc1 12623544 CDJZUCLUARNVLV-UHFFFAOYSA-N 487.987 7.811 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2C(=O)O1 12662722 XVMZYHUTEMOREA-CKRLVEJWSA-N 498.619 7.326 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@@]4(C)C3=O)cc2)cc1 12864162 SFTQXNCMBBLBMC-PMERELPUSA-N 492.579 5.784 0 40 JKAB biogenic CSc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)c1 12878762 GVWIFAIKZAWFAP-DEOSSOPVSA-N 459.571 5.366 0 40 JKAB CCc1ccc(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2cccc(OC)c2)cc1 13039098 GLTZKPNOKXSKGR-UHFFFAOYSA-N 463.555 5.028 0 40 JKAB CCOc1ccc(CN(C)Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)cc1OC 13073712 KBXXGJBQWLBZRD-UHFFFAOYSA-N 495.048 6.220 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccccc1CSc1nc(C)cs1 13095212 NUPLLCFAFAZHAA-FUHWJXTLSA-N 468.644 6.441 0 40 JKAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1NC(=O)c1ccco1 13145284 LTWAKFODDMEHBO-IBGZPJMESA-N 484.508 5.817 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13495768 LUWCQAPWJMUZCM-AREMUKBSSA-N 498.656 5.281 0 40 JKAB Cc1cccc(C)c1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13498200 JGEGNWLEOFJRTK-SANMLTNESA-N 464.606 5.880 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4)Nc1nc2c(s1)CCCC2 13502568 DZPLOXKHUSJJAT-UHFFFAOYSA-N 496.687 5.161 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=O)c2ncoc2-c2ccc3ccccc3c2)cc1C(N)=O 13565472 CKQLEWYARXLFOE-KRWDZBQOSA-N 454.530 5.225 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)N[C@@H](C)c4ccccc4)cc3c2)S(C)(=O)=O)cc1 13584126 PGZGEJAIZMDERZ-IBGZPJMESA-N 478.639 5.667 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OC(=O)c5cccs5)cc34)oc12 13629628 PPLPGBYBJJUNTK-UHFFFAOYSA-N 494.524 7.163 0 40 JKAB biogenic Cc1ccc2oc(-c3cc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)ccc3Cl)nc2c1 14272167 QVBWWXLGUWZMAE-UHFFFAOYSA-N 455.341 6.906 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)c(O)c1 14275051 GHAGZLYQDRESPS-UHFFFAOYSA-N 481.961 5.606 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)CN3CCCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 15946537 UOOWGHVDECGBGK-GOSISDBHSA-N 483.678 5.584 0 40 JKAB COc1cc(CNCc2ccc(C(=O)O)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16195647 XHNLUVNLAVEPDY-UHFFFAOYSA-N 480.775 6.222 0 40 JKAB CC(=O)Nc1ccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 16348363 KYLDCJDFSFAKRJ-UHFFFAOYSA-N 481.965 5.094 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Cl)c4)c3)nc2c1 16611191 FBTMYOQMMDLQKA-OAHLLOKOSA-N 463.990 6.789 0 40 JKAB CCOc1cc(CNCc2ccccc2)cc(Br)c1OCc1ccccc1Cl 16688675 ZPHLZWNBSFFIBP-UHFFFAOYSA-N 460.799 6.370 0 40 JKAB O=C(Cn1nc(-c2ccc(Br)cc2)n(-c2ccccc2)c1=S)Nc1ccccc1 16769224 UHIDZAPRRAPWIA-UHFFFAOYSA-N 465.376 5.471 0 40 JKAB O=C(Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21)N1CCCc2ccccc21 17200540 XKRYJLYIBCDKSF-UHFFFAOYSA-N 479.001 5.248 0 40 JKAB CCOc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2c[nH]c3ccccc23)cc1 17315123 WYWLGCPHKCAEMD-DHZHZOJOSA-N 452.583 6.620 0 40 JKAB CCOC(=O)c1c(N/C=C2/C(=O)N(Cc3ccccc3)C(=O)c3ccccc32)sc(C)c1CC 17784485 SWELKYHIUCOJGF-PXLXIMEGSA-N 474.582 5.431 0 40 JKAB CCOc1ccc(-n2c(SCc3ccccc3Cl)nc3sc4c(c3c2=O)CCN(C)C4)cc1 20325782 CJHBQLQIBANGBH-UHFFFAOYSA-N 498.073 5.780 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 21872874 CVXHFIDPEULIRU-UHFFFAOYSA-N 468.884 5.090 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)c(Cl)c1 22708095 UOVIXVBYAHEKDD-UHFFFAOYSA-N 472.422 6.705 0 40 JKAB C[C@@H](OC(=O)c1cccnc1SC(F)F)C(=O)N(Cc1ccccc1)Cc1ccccc1 24773203 UFNUGLOTRWALFJ-QGZVFWFLSA-N 456.514 5.171 0 40 JKAB O=C(O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1 27092582 JJNUVQIGQRFZAC-UHFFFAOYSA-N 454.570 7.010 0 40 JKAB in-man C/C=C/c1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)c(OC)c1 27792705 RFJAGCGJSVXRSQ-ILHLOOHCSA-N 481.596 5.986 0 40 JKAB Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1ccc(-c2ccccc2)cc1 27921555 ZKGIJVIJBCAPGI-UHFFFAOYSA-N 460.375 6.230 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccccc1 30850492 RGGWNSJFPZTBMW-NAKRPHOHSA-N 458.627 5.978 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2c(C)cccc2C)CC1=O 31903480 JWTMUCWOUBNXRA-QHCPKHFHSA-N 483.612 6.041 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)c3ccc(F)cc3)S2)cc1 32594781 DCLPVNIENUDJJE-ILBGXUMGSA-N 487.556 5.256 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1ccnn1C1CCCCC1 32969262 RGUYJMKUWYMZQD-UHFFFAOYSA-N 462.579 5.019 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)c2)cc1 32996002 UKDMLHGLJROOBV-UHFFFAOYSA-N 468.578 5.644 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)N2CCCC[C@H]2C)cc1Cl 33466658 TXNXAEDKXPOQHA-JPVKTXQWSA-N 490.050 5.288 0 40 JKAB CCc1ccc(N(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1 35288785 XAFYFJNZMGCJCR-MUUNZHRXSA-N 497.664 6.696 0 40 JKAB CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2C)cc1)S(=O)(=O)c1ccc(SC)cc1 38771599 CTZZPRAQDUKRCV-FQEVSTJZSA-N 482.671 5.732 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)/C=C/c3ccccc3)s2)cc1 39754471 OEODLKWLFASIDR-LFIBNONCSA-N 456.527 5.118 0 40 JKAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(Cl)cc2Cl)c1 57222817 GRNUPIKQHPKBMF-UHFFFAOYSA-N 498.410 5.355 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)NCc1ccc(C(F)(F)F)cc1 57486782 BPKAZTFNMKSQNH-UHFFFAOYSA-N 460.843 5.194 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 59960971 LHZXZMKWJMKLDE-UHFFFAOYSA-N 488.096 8.352 0 40 JKAB O=C(Nc1nnc(-c2ccco2)o1)c1cc(-c2ccccc2)nc2nc(N3CCCCC3)sc12 62455132 IKFHTNVCVDQGQH-UHFFFAOYSA-N 472.530 5.244 0 40 JKAB CC(C)(C)OC(=O)N(c1ccccc1)c1ncccc1[C@@H]1CCCCN1C(=O)OCc1ccccc1 72215892 ZKNJOWRITNTSLT-VWLOTQADSA-N 487.600 7.019 0 40 JKAB COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96116333 NPFRSGNCODURBB-IBGZPJMESA-N 482.435 5.168 0 40 JKAB biogenic Cc1cccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)c1 100030166 DTVHVQJJLFMEDV-HWBMXIPRSA-N 498.435 6.101 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(OC)cc1 101469744 JFSQSFIOKJOVIF-KCWXNJEJSA-N 452.554 6.655 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc1OC 106697819 OWYQLUFZAHIYQA-NVMNQCDNSA-N 466.328 5.232 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(C)cc1 106975105 QCYCUTGPCFRAOE-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB O=S(=O)(Nc1ccc(Br)cc1C(F)(F)F)c1cccc(Br)c1 107123995 YVUBXQGECFFCNJ-UHFFFAOYSA-N 459.081 5.031 0 40 JKAB CCOc1ccc(NC(=O)c2cc(Br)c(OCC)c(OCc3ccccc3)c2)cc1 107864751 PGMJAKFABFJQQV-UHFFFAOYSA-N 470.363 6.078 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccc(-c2ccccc2)cc1 107995643 ZHRMXLXRZNIISH-UHFFFAOYSA-N 450.007 6.124 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1 222415833 KBNXUEXAFAGRSV-JOCHJYFZSA-N 491.495 5.323 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(Br)cc4)o3)N21 222712059 UOOMEVDPHUOZLF-ZLGUVYLKSA-N 454.393 6.084 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 222742045 SCDLZSXJDKXODV-QHCPKHFHSA-N 485.411 5.067 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 222991796 NANRTOXOEVUIPH-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccccc2)cc1Cl 223161863 DGVRHIADXQQMLK-IBGZPJMESA-N 483.033 5.210 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 223297655 LVJBAMGYMHUQJR-CUBQBAPOSA-N 486.656 5.545 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 223322338 HZHUUJQQWFJNLL-NRFANRHFSA-N 464.631 5.193 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 223327453 JPCSCDCAGKXTEN-HNNXBMFYSA-N 471.812 5.359 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1C(C)C 223328490 JJYDBXMEYIAPLW-QGZVFWFLSA-N 476.455 6.443 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223486543 ARBUBFHXUVQBTE-MHZLTWQESA-N 490.619 5.278 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1)S(C)(=O)=O 223831596 DMVSJAAWYFSMGZ-UHFFFAOYSA-N 456.995 5.484 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1ccc(Sc2ncccn2)nc1 223999475 ZVSPQTZHXRBKNN-UHFFFAOYSA-N 470.067 5.865 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1cccc(Cl)c1 224151916 JIMKNUYWKBOEMG-UHFFFAOYSA-N 459.929 6.972 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 224285149 VGBLNZSELCMKBM-HSZRJFAPSA-N 493.500 6.093 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)cc1 224287658 XJQACDVGXCXSKH-UIOOFZCWSA-N 483.593 5.922 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)cc1 224315987 CGRBOLJKFXGHBC-SVBPBHIXSA-N 469.610 6.534 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224349092 CCEHHLBWESXJFY-HXUWFJFHSA-N 487.880 5.824 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 224429546 JKDDOXGZNZJYGS-FQEVSTJZSA-N 471.425 5.309 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)c1 224546048 JZXUIWIQNRSCIR-DNQXCXABSA-N 471.538 5.226 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 224701578 QDXMYTRXOPFPTF-HSZRJFAPSA-N 459.030 5.422 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 224761879 PFPWJESYNLMNHW-SFHVURJKSA-N 481.058 5.261 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224768364 JDFDVXOSASEXRX-NDEPHWFRSA-N 488.697 5.701 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224819959 OUNCREKLMCGXQI-AREMUKBSSA-N 497.466 6.009 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)ccc1F 224891658 QGPGZOXILAUTQZ-FCHUYYIVSA-N 463.607 5.570 0 40 JKAB COc1cccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224932860 LJGGMCNKHBMCPQ-IBGZPJMESA-N 489.081 5.697 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1Cl 224948393 MXRZUDFMHWQLJP-ZWKOTPCHSA-N 480.840 5.745 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224974712 YJCYWANJODDESP-LJQANCHMSA-N 457.014 5.147 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)COc3ccc(C(C)(C)C)cc3Br)ccc21 225156724 FSEAWYAOVKFDNB-UHFFFAOYSA-N 477.424 5.721 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225344874 RZLGGWJMJRUPGQ-HHHXNRCGSA-N 494.676 5.628 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1 225347502 QGOUJNJQXQJRDJ-NDEPHWFRSA-N 478.677 6.008 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 225459888 PEYOYSIBLJPVBO-MHZLTWQESA-N 493.047 5.584 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 225503454 SRTYZGKUXCTDHK-FQEVSTJZSA-N 485.049 5.592 0 40 JKAB Cc1ccc(SCCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225588435 XEBNLOIXHGZFDF-UHFFFAOYSA-N 476.711 6.992 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 225605634 TZJJRUWDGVGHDO-NTFVMDSBSA-N 496.676 6.934 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)cc1 225694310 ZGUIJUBLWYRIPS-LJQANCHMSA-N 491.495 5.180 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C(C)C 225710073 MEJZZKDODHUJHB-LJQANCHMSA-N 489.454 5.141 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1c(F)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225760539 WXDBKZXTJYCRDV-HHHXNRCGSA-N 495.038 5.742 0 40 JKAB S=C(Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1)NC1CCCCCC1 226010722 KMJMQLHYONSVMA-UHFFFAOYSA-N 478.710 5.429 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccccc1 226090560 HBZDLPRMCBXILP-KRWDZBQOSA-N 499.430 5.458 0 40 JKAB C/C(=C\C=C\[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(=O)O 255897346 HDEBHBCBGMYBQU-NCGWXDBDSA-N 454.695 7.464 0 40 JKAB biogenic,in-vitro CN1C(=O)C2(CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)C[C@H]1Cc1cccc(F)c1 257285360 PGSOPFLAOZZIKD-AREMUKBSSA-N 470.588 5.040 0 40 JKAB CN(Cc1cccc2ccccc12)c1ncc(C(=O)O)c(COc2ccc(F)c(Cl)c2)n1 257300001 RSNBEWSCKWMORZ-UHFFFAOYSA-N 451.885 5.336 0 40 JKAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)c3cccc(-n4nc(C)cc4C)c3)C2)n1 257317102 VIKSDHBACGEISV-QHCPKHFHSA-N 466.585 5.580 0 40 JKAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2ccccc2F)CC1)N1CCCCC1 257331821 XUKDHUGGYHFDGL-UHFFFAOYSA-N 472.988 5.183 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(OC)c(Br)c2)n(CC)c1-c1ccc(Cl)cc1 408561514 JCHBBUMPLFOLEP-LVWGJNHUSA-N 493.854 6.355 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCc1nc(O)c2c3c(sc2n1)CCCC3 408584016 ZJHKZXNVSQRJON-UHFFFAOYSA-N 488.038 5.412 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)Cc2ccccc2)cc1Cl 408584273 NSCDAROEABHUIQ-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(COc2cccc3ccccc23)n1CC 408596780 URHOJRRDYWDEEB-UHFFFAOYSA-N 462.575 5.160 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cn(C(C)C)c3ccccc23)C(=O)O)n[nH]1 408630817 CXIKKEBMLOLJTQ-JMIUGGIZSA-N 468.966 5.887 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cc(Cl)cc(Cl)c2O)C(=O)O)n[nH]1 408632802 SWUNMKCOMHWRAN-RZNTYIFUSA-N 472.737 5.364 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)c1 408637047 WQFIZNSZMZEXHU-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2cc(Cl)c(Br)cc2C)CC1=O 408638375 CAHSTFUBVAHPDD-MRXNPFEDSA-N 463.803 5.527 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1cccc(Cl)c1Cl 408674956 FJYOGZFHRLRALB-UHFFFAOYSA-N 483.348 5.259 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c1 408694367 DNLLFUGNGLQHAS-GOSISDBHSA-N 472.994 5.472 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(Cl)cc3)sc2c1)[C@H]1CCCC[C@H]1C(=O)O 408751098 WKTYMYRGOSOJMS-DLBZAZTESA-N 461.008 6.072 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3C)cc2)c1 408924097 NVWPRMLJMHXBSL-UHFFFAOYSA-N 454.617 5.285 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409004158 AVDWMXZPHOCDSV-UHFFFAOYSA-N 495.403 5.579 0 40 JKAB CCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n(-c3ccc(C)cc3)c(=O)c2c1C 409109692 JJIMJRREQFQRBB-IRXDYDNUSA-N 469.676 5.508 0 40 JKAB CCCc1sc2nc(SCc3ccccc3F)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409116536 JFNAZMRFJZZOFE-UHFFFAOYSA-N 452.620 6.756 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)cc1C 409157228 PIBSEVIVIRJXGE-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409221291 OAVHHSMKAPXFOO-DEDYPNTBSA-N 496.412 6.044 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccccc1F 409246616 JORHNVJYVQVQBE-YDZHTSKRSA-N 494.950 5.858 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 409334733 MUMQBECMCFAIFG-LJAQVGFWSA-N 496.657 6.864 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc(Cl)c1O 409360340 PDTYOBAFNCERKS-IUXPMGMMSA-N 481.357 5.081 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cccc1C)c1cc(C)cc(C)c1 409390022 SYQHHSYDNXSEPJ-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2Cl)cc1C 409408270 JWPLPMJHUFMANF-UHFFFAOYSA-N 450.894 5.288 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2Cl)c1 409409877 JTLNCVYEQNBUQM-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1cc(Br)ccc1O 409411993 PCBSUFHDZNBJEH-UHFFFAOYSA-N 481.803 5.126 0 40 JKAB Cc1ccc(C(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@H]2Cc2ccccc2)cc1 643561138 SMAGPLCFUVSSTF-HHHXNRCGSA-N 484.640 5.774 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccc3nc[nH]c3c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581808 AYQWBJKOQDIAIW-VPUSJEBWSA-N 488.632 5.431 0 40 JKAB CCN1CCCCCCCN(C(=O)CCC2CCCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583254 MODRPNYCYJJMIU-PXJZQJOASA-N 496.736 6.992 0 40 JKAB CN1CCCCCCCN(C(=O)c2ccc(F)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584979 ZAGKOZOCPASDEC-RSXGOPAZSA-N 466.597 5.694 0 40 JKAB CCN(CC)CC(=O)Nc1c(C)cc(C)c(-c2c(C)cc(C)c(NC(=O)CN(CC)CC)c2C)c1C 669369737 HUHDDQFJLPXZJS-UHFFFAOYSA-N 494.724 5.765 0 40 JKAB CN(C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)C1CCCCC1 845243 BWFKANLEDZRHTN-UHFFFAOYSA-N 481.316 5.582 0 40 JKAB CC1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Cl)c(Cl)c2)N3)CC1 866848 DADVXYDZZDZGMA-DOTOQJQBSA-N 461.315 5.722 0 40 JKAB CN(Cc1ccccc1)C(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 920067 FINNIKWRASDDQR-UHFFFAOYSA-N 475.492 5.032 0 40 JKAB CCOc1ccc(/C=C/C(=O)Nc2ccc(I)cc2C)cc1OCC 936390 QESNSLWZNZMQTP-YRNVUSSQSA-N 451.304 5.049 0 40 JKAB O=C(Nc1cccc2ccccc12)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 959980 XHKXWEJRLFSFKG-UHFFFAOYSA-N 481.939 5.523 0 40 JKAB CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1cccc2ccccc12 976283 SJUQXEKYWVQERD-UHFFFAOYSA-N 451.983 5.448 0 40 JKAB CCOc1cc(NC(=S)Nc2ccc(Cl)cc2)c(OCC)cc1NC(=O)c1ccc(F)cc1 1324522 SPRIKKNBZJRBMD-UHFFFAOYSA-N 487.984 6.338 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)Nc3ccccc3Cl)cc2c1 1327470 UQXZGSOJFQMSBY-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccco1)c1ccc2c(c1)OCO2 1341727 GJEWMHDSJOEYDU-DEOSSOPVSA-N 480.948 5.499 0 40 JKAB CC[C@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 1365782 DTMUJBKXSZEIGA-JTSKRJEESA-N 461.528 5.681 0 40 JKAB CC(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c2c3c(sc2n1)C[C@H](C)CC3 1375676 VQYWLXKEXCVDHQ-CYBMUJFWSA-N 455.605 5.399 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2ncnc3sc4c(c23)CCC4)C1=O 1804891 RSFQLNWSHMNKRY-KRWDZBQOSA-N 458.008 5.147 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 1827384 LOANFLQGIMFFCB-QHCPKHFHSA-N 494.745 7.471 0 40 JKAB O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1sc2ccccc2c1Cl 1838847 IYNRARQBKCGWGX-UHFFFAOYSA-N 484.762 6.773 0 40 JKAB Cc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)cc3n2)cc1 1854434 KUFVWLGJODCYHF-UHFFFAOYSA-N 497.769 7.201 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1)c1cc(Cl)cc(Cl)c1O 1920041 RZWJXYDQRITRDD-UHFFFAOYSA-N 493.173 8.204 0 40 JKAB CCCCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2cccc(OC)c2)c2ccccc21 2183557 DTQOUCRPFIRZDO-DFHRPNOPSA-N 470.613 6.789 0 40 JKAB O=S(=O)(N[C@@H]1CCCC[C@H]1Sc1nnc(Nc2ccccc2)s1)c1ccc(Cl)cc1 2238658 AOHIYKILDBXRAB-QZTJIDSGSA-N 481.068 5.317 0 40 JKAB Cc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@@H]3c2ccccc2Cl)cc1 2246444 PIUCZFXKQWZFFW-DNQXCXABSA-N 461.352 6.106 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1 2328713 WJUGCZSTUYSURF-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)/C=C/c4ccccc4)ccc3c2=O)cc1 2428620 DIUOFAQRLLESMP-VGOFMYFVSA-N 466.411 6.106 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NCc2ccccc2F)cc1OC 2638571 IHVGVSRWWFXEJZ-FYWRMAATSA-N 457.505 5.025 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2Cc1ccccc1F 2692039 WEUSAZWIFDHAFY-UHFFFAOYSA-N 471.937 5.074 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(Oc2ccc(C(=O)Nc3ccccc3Cl)cc2)cc1 3146033 XBDYAJKCTRFPGU-UHFFFAOYSA-N 477.347 7.290 0 40 JKAB CCN(C(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1cccc2ccccc12 3216117 ZZFDUBSNFRJMDU-UHFFFAOYSA-N 494.978 6.918 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccccc2)c1C 3286444 LNFFCIIICFXEAJ-UHFFFAOYSA-N 490.585 5.040 0 40 JKAB O=C(/C=C/c1ccc2c(c1)OCO2)OCc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2 3325397 XOOKDGDNHFGMBY-CFSVISAESA-N 495.325 5.542 0 40 JKAB O=C(Nc1nccs1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 3355527 VIEWZBSLTILETB-UHFFFAOYSA-N 498.029 5.440 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(-c2cccc(Br)c2)nc2ccccc12 3378414 AEZQHKQSOYWXSL-UHFFFAOYSA-N 471.276 6.935 0 40 JKAB O=C(COC(=O)Cc1coc2ccc3ccccc3c12)Nc1ccccc1C(=O)Nc1ccccc1 3427161 LOIODHCCQFFVBG-UHFFFAOYSA-N 478.504 5.563 0 40 JKAB CC(C)[C@H](C)NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 3427821 QWHMJBIAUWXOFO-HNNXBMFYSA-N 465.461 5.466 0 40 JKAB O=C(Cc1coc2cc3c(cc12)CCC3)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 3436617 QAVWWNQXFQIKTA-MUUNZHRXSA-N 458.485 5.954 0 40 JKAB CCCC1CCC(c2ccc(-c3noc(-c4ccc(I)cc4)n3)cc2)CC1 3583779 HGDPJUQJBZLBSK-UHFFFAOYSA-N 472.370 7.082 0 40 JKAB CCc1ccc(NC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1 3645227 QOUWDODJFWEWIO-UHFFFAOYSA-N 477.508 5.473 0 40 JKAB O=C(c1ccc(Cl)cc1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccccc1 3653577 KTOJMGSPQHHCSU-UHFFFAOYSA-N 495.965 5.697 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c1 4109817 UAZJXFZCGWYGQZ-UHFFFAOYSA-N 465.541 5.611 0 40 JKAB C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2cccc3cccc(c23)C1=O 6177530 RLXBJYKLWKRAKP-UQBPGWFLSA-N 475.548 5.414 0 40 JKAB CCCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2cc(OC)ccc2OC)cs1 6472355 CZLYIHAZBFGCLM-UHFFFAOYSA-N 486.590 5.300 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc3n2)cc1 7060163 IVSDZZPVWJUVOB-UHFFFAOYSA-N 456.851 6.835 0 40 JKAB c1ccc(C2C(c3ccc4ccccc4n3)C(c3ccccc3)C2c2ccc3ccccc3n2)cc1 8448363 BUORTXZIKFNCEW-UHFFFAOYSA-N 462.596 8.232 0 40 JKAB COc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)nc3ccccc32)cc1 8758476 QRJHRUAIMZKVGU-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB O=C(CSC1=N/C(=C\c2ccc(F)cc2)C(=O)N1c1ccccc1)c1ccc(Cl)cc1 8765906 YERYNGYMAYPZIV-STZFKDTASA-N 450.922 5.839 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)o2)cc1 8812518 SRQPTZIEIOWXAL-UHFFFAOYSA-N 493.370 5.370 0 40 JKAB Cc1cccc(Cc2cnc(NC(=O)c3oc4ccccc4c3COc3ccccc3)s2)c1 8818938 MCUAEUFDGOVERL-UHFFFAOYSA-N 454.551 6.620 0 40 JKAB CCc1ccc(Cc2cnc(NC(=O)c3oc4ccccc4c3COc3ccc(OC)cc3)s2)cc1 8818945 PHHDMHKPYDNGDW-UHFFFAOYSA-N 498.604 6.882 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1cc(I)ccc1Cl 8832259 JNWLNHKNWBZIOQ-UHFFFAOYSA-N 454.464 5.099 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)c(Br)c1 8903043 ZYROMKBGAFAUEA-UHFFFAOYSA-N 493.401 7.015 0 40 JKAB CCOC(=O)c1ccc(-c2ccc([C@H]3N=C(O)c4c(sc5c4CC[C@@H](C(C)(C)CC)C5)N3)o2)cc1 8920808 PZMZCSGPLRTFGR-KOSHJBKYSA-N 492.641 7.155 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(NC(=O)CC(C)C)cc3)n2C(C)C)cc1 8989679 SAUYCDDPVMCHJC-UHFFFAOYSA-N 466.607 5.494 0 40 JKAB O=C(c1ccccc1)[C@@H](Sc1nc(O)cc(CSc2ccc(Cl)cc2)n1)c1ccccc1 9019529 SBSAORUUNUKHDP-DEOSSOPVSA-N 479.026 6.844 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cn(Cc2cccc(F)c2)nc1OCc1cccc(F)c1 9102000 SITLWAVDFBRLJF-UHFFFAOYSA-N 483.902 5.703 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(Cc3ccccc3)n2-c2ccc(OC)cc2)n1 9185057 VTWACRIZHZBSCZ-UHFFFAOYSA-N 499.596 5.608 0 40 JKAB Cc1cc(O[C@H](C)C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl 9191210 LCEXKUNHOUFSTD-KNQAVFIVSA-N 478.054 5.063 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccs5)nc4c32)cc1 9209750 SYKFFDPZAVOUSI-JOCHJYFZSA-N 462.534 6.301 0 40 JKAB CCCCOc1cccc(C(=O)Nc2cc3nn(-c4ccc(CCCC)cc4)nc3cc2Cl)c1 9226426 WKNDQICHPZPOSI-UHFFFAOYSA-N 477.008 6.848 0 40 JKAB Cc1nn(Cc2ccccc2)c2sc(C(=O)N(CC(=O)Nc3ccccc3)Cc3ccco3)cc12 9336420 WYSONIGIIHVRNI-UHFFFAOYSA-N 484.581 5.329 0 40 JKAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ncnc3sccc23)cc1 9500836 GZLZUQSNDRDCEJ-UHFFFAOYSA-N 464.572 5.073 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1S(=O)(=O)Nc1ccc(Br)cc1 9646119 UNIMUMKLSROPQO-UHFFFAOYSA-N 495.782 5.164 0 40 JKAB C[C@@H](NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)c1ccccc1 9665860 GKUNWBYHFMRZNX-OAHLLOKOSA-N 467.953 5.148 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 9729807 RZUKGMXXJGCVLD-UHFFFAOYSA-N 471.561 5.037 0 40 JKAB C[C@@H]1CCc2c(sc3nc([C@@H](C)Sc4nnc5sc6ccccc6n45)[nH]c(=O)c23)C1 9956227 NGSWSFUNRQFHDD-GHMZBOCLSA-N 453.618 5.220 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)C2=C(CCCC2)[C@@H]1c1c(-c2ccc(F)cc2)[nH]c2ccccc12 10059338 ZZZVDUOORDPYID-ADXZGYQBSA-N 450.557 7.489 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3F)ccc2Cl)c1 10112059 MNBQIALBUWMOQU-UHFFFAOYSA-N 493.025 5.252 0 40 JKAB CCc1ccc(OCc2nnc(SCc3nnc(-c4ccccc4Cl)o3)n2CC(C)C)cc1 11477456 VJTFGVZJHZMXJY-UHFFFAOYSA-N 484.025 6.071 0 40 JKAB COc1ccc(Cc2nnc(SCc3cc(F)cc4c3O[C@@H](c3ccccc3)OC4)o2)cc1 11649551 UPFIETXEDIUGPX-DEOSSOPVSA-N 464.518 5.708 0 40 JKAB Cc1c(CC(=O)NCc2ccc(Cl)cc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 11867551 NUCUNBMYFZPIKN-UHFFFAOYSA-N 451.950 5.966 0 40 JKAB Cc1cccc(-n2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nnc2-c2c[nH]c3ccccc23)c1 12312169 BHCCMHBBHYSMLI-UHFFFAOYSA-N 497.668 5.901 0 40 JKAB CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(Sc3nc4ccccc4[nH]3)n2)cc1 12436497 XZBTYTXWKRVZPJ-UHFFFAOYSA-N 499.600 6.184 0 40 JKAB Cc1sc2nc(CN(CCc3ccccc3)C(=O)C34CC5CC(CC(C5)C3)C4)[nH]c(=O)c2c1C 12444594 MRMLNTQKKZOOFV-UHFFFAOYSA-N 475.658 5.389 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2cccc(C)c2C)cc1 12473963 ALAVOFMTRRKXAT-UHFFFAOYSA-N 492.048 6.189 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1ncc(-c2ccc(F)cc2)n1CC(=O)N1CCCCC1 12474692 GYCHAILLNKALEK-HXUWFJFHSA-N 494.636 5.438 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc2c(c1)N=Cc1c(C)nn(-c3ccc(Cl)cc3)c1O2 12564516 UESDXCTVKVVINA-UHFFFAOYSA-N 494.960 5.500 0 40 JKAB O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@H]1Sc1nc2ccccc2o1)c1ccccc1 12580703 VPHNYYAPVFHOHH-BJKOFHAPSA-N 458.564 5.848 0 40 JKAB O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)Nc1ccc2c(c1)OCO2 12623839 ACQSEHPCIVRKSU-UHFFFAOYSA-N 485.487 5.563 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)cc1 12629920 WPHNWFFMVVALSA-OAHLLOKOSA-N 465.575 6.115 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccccc2s1 12767399 RQMLFEWQDZLDKM-SJORKVTESA-N 486.435 5.396 0 40 JKAB CCc1cc2c(=O)n(CCCOC)c(SCC(=O)c3ccc(Cl)cc3Cl)nc2s1 12777446 NWFKBCKMBMOXTO-UHFFFAOYSA-N 471.431 5.339 0 40 JKAB COc1cc(/C=C/C(=O)N(Cc2ccccc2)c2nnc(SC(F)F)s2)cc(OC)c1 13010371 LLBNACUNFRHXAS-CMDGGOBGSA-N 463.531 5.117 0 40 JKAB Cc1cccc(N2CCN(CC(=O)N3N=C(c4cc5ccccc5o4)C[C@H]3c3ccco3)CC2)c1C 13038816 FENNNSIRTPLIJC-VWLOTQADSA-N 482.584 5.143 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13064805 CWFDLWOYDJOKCW-SANMLTNESA-N 486.664 5.473 0 40 JKAB Cc1cccc(OCCC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)c1 13073458 ITFJPYKDDWCGDT-UHFFFAOYSA-N 458.967 5.165 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)ccc1OC(F)F 13095164 RGFRICVNVPPQKZ-ACCUITESSA-N 452.457 5.509 0 40 JKAB O=C(COc1ccccc1-c1ccccc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 13109501 FNIKMBQXXJXCDJ-UHFFFAOYSA-N 455.366 6.801 0 40 JKAB COc1cc(-c2cs/c(=N\c3cc(C)ccc3C)n2C[C@@H]2CCCO2)cc(OC)c1OC 13117131 XXFXHJIXUOVPLZ-FJLSXJCYSA-N 454.592 5.271 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NC[C@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12 13126561 VUOHRESJMIQVSS-OFSOJUDTSA-N 492.623 5.446 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc12 13499167 WNVSYDFQMAJPJJ-VWLOTQADSA-N 490.627 5.425 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)NCc3ccccc3)cnc2n1Cc1ccc(Cl)cc1 13509809 NBHVGHZGYJDFEC-UHFFFAOYSA-N 461.997 6.106 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1ccc(Cl)cn1 13526323 NGXYYUGGXISZJW-INIZCTEOSA-N 492.020 5.744 0 40 JKAB Clc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3ccco3)C2)cc1 13552518 KWCYEZRQPHHDHC-DEOSSOPVSA-N 485.374 7.552 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccc(C(C)(C)C)cc1 13667729 VXEGHXFZRDCBKB-LJQANCHMSA-N 450.604 5.300 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(CSc2ccccc2)cc1C)N(c1ccccc1)S(C)(=O)=O 13711345 YPOBOLLVQDTCDR-DEOSSOPVSA-N 468.644 5.471 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 13871279 KYBWHFLERBWFNP-CYBMUJFWSA-N 465.406 5.555 0 40 JKAB C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)C12CC3CC(CC(C3)C1)C2 13882480 MKJYYFIBVJBICJ-WDGLFACQSA-N 479.451 7.543 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3O)oc2c1 14270267 AMNRNXSMMICJFE-UHFFFAOYSA-N 453.523 5.789 0 40 JKAB O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14277387 PBCVXKOPXYKNJD-UHFFFAOYSA-N 491.243 5.911 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 14412150 FHBYCDBXQIMNGE-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB Cn1c(Sc2c(O)cc(N3CCN(c4ccccc4)CC3)c3ccccc23)nnc1-c1ccncc1 15109073 VYVOAGWQAIVEPI-UHFFFAOYSA-N 494.624 5.214 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)C1CCCCC1 15981678 CMFNCHCWKDNVMQ-UHFFFAOYSA-N 499.478 5.639 0 40 JKAB CCCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)C1=O 16042702 WQTSGSVSMMBIDY-LEAFIULHSA-N 457.618 5.557 0 40 JKAB biogenic CCC[C@H](C)C(=O)Nc1ccc(C2(c3ccc(NC(=O)[C@H](C)CCC)cc3)CCCCC2)cc1 16043849 TUUIOECGQNJRHS-ZRZAMGCNSA-N 462.678 7.686 0 40 JKAB Cc1[nH]c2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 16249738 VABDFSUCFUZZFA-YNMQQHPQSA-N 473.601 5.108 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)nc2c1 16268742 ZWCYVGIIEGFNOV-JLHYYAGUSA-N 468.940 7.677 0 40 JKAB CCOc1cc(CNCCCNC)cc(Br)c1OCc1ccc(Cl)cc1Cl 16688545 NRRQPTSDQIQPCC-UHFFFAOYSA-N 476.242 5.433 0 40 JKAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1 16741822 FOPWEIPTAZIHLB-HSZRJFAPSA-N 473.912 5.287 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1cc(C(F)(F)F)ccc1Cl 16788690 MGCQLHRKLHJZKO-UHFFFAOYSA-N 492.910 5.989 0 40 JKAB COc1cc(OC)cc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccc(C)cc3)n2)c1 16842972 PICRAIZPVSDBTC-UHFFFAOYSA-N 492.582 5.115 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccccc3F)nc3c(sc4ncccc43)c2=O)cc1 16844445 GEPHHOUHADXJGE-UHFFFAOYSA-N 490.585 5.233 0 40 JKAB CCc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 17920086 ILOGOOOAUQKWMJ-VABKMULXSA-N 477.358 5.063 0 40 JKAB O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccc(Cl)c1Cl 18190772 FYLOSCWFEMRJNO-UHFFFAOYSA-N 476.776 5.508 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(F)c(F)c1 20012744 PTRYTLVQGYWWII-UHFFFAOYSA-N 499.366 5.144 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)cc1 20235455 DNBMKZBEQAGTBI-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20494759 PBLXZBQTMSKLBZ-HSZRJFAPSA-N 490.547 5.477 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)CC2)cc1 20528797 FFJDIFZSNWMKML-UHFFFAOYSA-N 461.993 5.046 0 40 JKAB Cc1ccc(Cl)c(OCc2cccc(C(=O)Nc3ccc(-n4ccc(C(=O)O)n4)cc3)c2)c1 20608072 NQERVFYGRFUPNY-UHFFFAOYSA-N 461.905 5.364 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3n2)cc1Cl 20610807 JUTKHZSDOSWVMH-UHFFFAOYSA-N 459.358 5.467 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2csc(NCc3ccccc3)n2)o1 21399165 KGYNYPAUGBJTQZ-UHFFFAOYSA-N 473.514 5.126 0 40 JKAB CCc1n[nH]c(=S)n1NCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 22110501 FXJGYYAOOFXEES-UHFFFAOYSA-N 473.813 5.795 0 40 JKAB Cc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22276810 WWSQVWYVUXNEBV-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C)cc2)cc1 22278633 NWFPELCOUDGRGD-UHFFFAOYSA-N 495.453 5.858 0 40 JKAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccc(OC(F)F)c(Cl)c1 22399655 KBVXOAUWAZBHIO-UHFFFAOYSA-N 467.906 5.080 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431945 ZUXOEESGBLJMKS-XMMPIXPASA-N 471.022 5.420 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)c3ccc(NC(=O)CC(C)C)cc3)n2C)cc1 22434374 YCLFMRDVFFKLHM-UHFFFAOYSA-N 479.650 5.288 0 40 JKAB CCC(C)(C)c1ccc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 22925028 YFFVLLSZGQTQSY-NDEPHWFRSA-N 472.673 5.521 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(CN(C)Cc4ccc(Cl)s4)[nH]c(=O)c3c2C)c(C)c1 24574522 AFGAYABOJWCTNK-UHFFFAOYSA-N 487.050 5.509 0 40 JKAB CSc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1C(=O)N1CCCCCC1 26120798 GVUJLNKHRZGGAU-UHFFFAOYSA-N 494.682 5.493 0 40 JKAB CC1CCN([C@H](CNC(=O)CCc2ncc(-c3c(F)cccc3F)o2)c2cccs2)CC1 27575193 OBLHZBLAIZOPJD-LJQANCHMSA-N 459.562 5.203 0 40 JKAB O=C(COc1ccc(Cl)cc1)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1 27842067 GVVVOZSISBMJND-UHFFFAOYSA-N 453.976 5.509 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(Cl)c2C)c1=O 28537225 QTBHBLZGTWBONZ-UHFFFAOYSA-N 465.804 5.418 0 40 JKAB O=C1C(Nc2cccc(Cl)c2)=C[C@@H](c2ccc3oc4ccccc4c3c2)N1c1cccc(Cl)c1 30947945 CAHXUELPEFFSOB-VWLOTQADSA-N 485.370 7.977 0 40 JKAB COc1ccc(/C=C2\S[C@H](c3ccc(Cl)cc3)N(c3nc(-c4ccccc4)cs3)C2=O)cc1 32597909 SVQALETVUBKJAV-LWUPDDLQSA-N 491.037 7.292 0 40 JKAB O=C(Nc1nc2ccc(Cl)cc2s1)[C@H]1CCCN(C(=O)c2ccccc2OC(F)F)C1 32831014 RCKVMTNXESQUAM-LBPRGKRZSA-N 465.909 5.042 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1 33636440 LVZLZNGATICTRN-UHFFFAOYSA-N 493.972 5.056 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2Cl)c1 33702349 AJUKOLWGKRCZCG-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)ccc1OCC(=O)Nc1ccc(C)c(C)c1 34705090 LTEAAOHYPLYPNZ-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB COc1ccc(N2C(=O)/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)SC2=S)c(OC)c1 35039361 YDENJSYHJDHZER-YDZHTSKRSA-N 498.025 6.342 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Cl)c(OCc2cccc(F)c2)c(OC)c1 35303235 RKNWAZPFOARDBP-NRFANRHFSA-N 488.968 5.835 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]5[C@](C=C4C(C)C)(CC[C@H]4[C@](C)(C(=O)O)CCC[C@]54C)[C@@H]3C2=O)cc1 35361856 YAHGOSRWKWIBRM-XNNROGHKSA-N 489.656 6.010 0 40 JKAB COc1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1 35681706 JXCXLTDMDRIMHX-UHFFFAOYSA-N 499.412 6.513 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 38306024 FVGODPJEYOSJFA-IJLJVSRUSA-N 476.407 7.822 0 40 JKAB O=C(c1nn(-c2ccc(F)cc2)cc1OCc1ccccc1)N1CCN(c2ccccc2Cl)CC1 38501072 SXESZHHQKUSSJU-UHFFFAOYSA-N 490.966 5.206 0 40 JKAB COc1cc(C(=O)Nc2ccc(N3CCc4ccccc43)cc2)ccc1OCc1c(C)noc1C 40139423 YZDKQMGMCVQILG-UHFFFAOYSA-N 469.541 5.826 0 40 JKAB Cc1ccc2nc(COc3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)cc(=O)n2c1 41086258 APPBXYKGZDVAPR-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 44087481 RTQALBNWEMTIJF-UHFFFAOYSA-N 454.382 6.577 0 40 JKAB Cc1cc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2ccc(OC(F)F)cc2)no1 44088107 XTTRHHGOPXYJOJ-UHFFFAOYSA-N 456.474 5.168 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1Cl 44842102 UQBZFFKKQHTQCP-UHFFFAOYSA-N 468.775 5.594 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(C(C)C)cc3)cc2Cl)cc1 44899787 AFYBHVHMJFXZDI-UHFFFAOYSA-N 471.022 5.545 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccccc3F)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073668 XGOBYYLUXBVBEW-UHFFFAOYSA-N 484.574 5.517 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1 57316457 IGGINLCKHYIUKT-UHFFFAOYSA-N 495.398 5.675 0 40 JKAB CN(C)C(=O)[C@H]1SC(Nc2cc(C(F)(F)F)ccc2Cl)=C(c2nc3ccccc3s2)C1=N 62527117 SEGZXECDCNLGTE-KRWDZBQOSA-N 496.967 5.973 0 40 JKAB Cc1csc(Sc2ccc(NC(=O)c3nc(N4CCCC4)ncc3Cl)cc2Cl)n1 65564972 JIIQKOCCUAIUAS-UHFFFAOYSA-N 466.419 5.552 0 40 JKAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)c(Br)c3)no2)c(F)c1 67207743 VHLQLBCSPXCUDN-UHFFFAOYSA-N 473.277 5.193 0 40 JKAB Cc1ccc(NC(=O)c2cc3ccccc3o/c2=N\c2ccc(OC(F)(F)F)cc2)c(C)c1 67297261 YBIUOVZCZDCHEK-OLFWJLLRSA-N 452.432 6.433 0 40 JKAB CC(C)c1nc2ccc(NCC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)cc2s1 72041616 CUSURNRVUQZOMK-UHFFFAOYSA-N 460.485 5.070 0 40 JKAB CCc1c(Br)c(N)c(Br)c2nc(-c3cccc(Br)c3)oc12 73642724 NLWSCFMFZWVTNZ-UHFFFAOYSA-N 474.978 5.927 0 40 JKAB C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc2c(c1)OCO2)CC(=O)O3 79188705 CINYCWKQJMPHMI-IBGMVYNLSA-N 492.524 5.044 0 40 JKAB O=C(N[C@H](c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1)OCCc1ccccc1 100079780 CRBVARJCQHMYHF-MUUNZHRXSA-N 477.560 6.079 0 40 JKAB CCOc1ccc2nc(S[C@H]3CC(=O)N(c4ccc(-c5ccccc5)cc4)C3=O)sc2c1 100730108 UHHNAXODRYRMPI-QFIPXVFZSA-N 460.580 5.786 0 40 JKAB O=C(NC[C@H]1CC[C@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1)OCc1ccccc1 101085136 DVFYZOLTYJFPOU-TYKWCNGQSA-N 489.568 5.310 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@@H](C)[C@@H]4C[C@@H]5CC[C@@H]4C5)c3n2)s1 102004059 RLIMDWLWISTTIC-NHIYQJMISA-N 462.541 5.594 0 40 JKAB Cc1ccc(-c2ccc(OC(=O)c3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)cc3)c(C)c2)cc1 102077647 IMVRINWBGBJPJH-SYHBSSCQSA-N 489.571 5.747 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)C1 102171693 BFGPDFSLERSOEM-AFMDSPMNSA-N 482.600 5.732 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3F)CC(O)=C2[C@@H]1c1ccc(C)cc1 102642032 OANJXBOGORJHKT-OLILMLBXSA-N 454.545 7.094 0 40 JKAB O=C1[C@]2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)[C@]1(c1ccccc1)[C@@H]1C=CC[C@@H]12 104132559 UTFPROYOHCEJMO-ROFWYLAISA-N 450.581 7.262 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C)c1 106375812 QHKFTBXUZSVQSH-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C(=O)N1Cc1ccc(Cl)cc1 106686289 UDWMZSYJXQMBQG-UUYOSTAYSA-N 488.367 6.948 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)Cc1ccccc1 107606574 NAKDSEOQWFYPCO-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1 108258838 GGXONEUYCBGXKH-UHFFFAOYSA-N 486.641 6.119 0 40 JKAB C[C@@H](Nc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 110555611 NIHUPTCLYMYRKC-YLAKUSLOSA-N 456.995 6.064 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2cccc(Cl)c2C)cc1 113934479 JMEOYWHIYQQJFU-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118913392 QNCSSTYPDRITJP-KSXWHFOUSA-N 491.760 8.648 0 40 JKAB CCOC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118916606 VARVSEQINPNKDM-LERCQJJSSA-N 458.727 8.570 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@@]21C 118935292 SWSZINXTWIQMPA-AYPRRHFASA-N 484.687 8.582 0 40 JKAB CO[C@H](C/C=C/C=C/CC/C=C/C[C@H](C)/C=C/C(=C\C(=O)O)CC(=O)O)/C(C)=C/C=C(\C)C(=O)O 195794406 SHCXABJSXUACKU-LNJJCACFSA-N 486.605 5.886 0 40 JKAB C[C@H](Oc1cccc2ccccc12)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 216392724 KDTYJFMUOWGMPK-FQEVSTJZSA-N 466.581 6.796 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222479619 KBXOYGHTNNXHMU-XMMPIXPASA-N 499.438 5.375 0 40 JKAB Cc1ccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222586583 GJQCYFVXXJDHQS-MHZLTWQESA-N 495.038 5.742 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)cc1 222727532 YPZOTCBTPBMJOR-GOSISDBHSA-N 453.966 6.979 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 222807725 VMDZTJBRAOAYRQ-IBGZPJMESA-N 457.058 5.902 0 40 JKAB O=C(NCc1ccco1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223067733 WZZOBPULUFJXHV-NDEPHWFRSA-N 466.581 5.169 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223127120 FXMKORUCEZXJGF-VWLOTQADSA-N 483.439 6.050 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(C)cc1 223203658 OVRMJWCTDWRNJZ-ROUUACIJSA-N 477.468 5.182 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 223213537 XIGJTANPINOLQU-NDEPHWFRSA-N 470.657 6.239 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)c2ccccc2O1 223323511 MNHNMGKTTWPSQX-RUZDIDTESA-N 492.641 5.917 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1C 223424231 NYSZRAVCEUFFEG-LBNVMWSVSA-N 486.656 5.545 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223467471 XQKOARFIFNLNII-OUTSHDOLSA-N 486.656 5.491 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 223583864 QFECLJPUYCCXMG-NRFANRHFSA-N 479.448 5.711 0 40 JKAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223703207 GOYXNQSAXOCNSO-NHCUHLMSSA-N 476.385 5.184 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)cc1OCC 223812893 BBWKKYRZKROGBB-JOCHJYFZSA-N 480.649 5.201 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 223831728 BJTPMEXDJUUQSG-JWQCQUIFSA-N 473.623 6.402 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1ccco1 223888750 HSFRVHXBNCEXPO-IZZNHLLZSA-N 471.630 5.384 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 223900663 GPDWQRHJOUMHMD-OAQYLSRUSA-N 467.462 5.809 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)cc1 223985633 IAXLZLYBRHYBEY-CLJLJLNGSA-N 483.597 5.016 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 224232713 DGVBOONIABXAFR-IBGZPJMESA-N 452.982 5.062 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224255301 WJXXBHVJGYJWIK-HHHXNRCGSA-N 472.629 5.237 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224272284 PEVUTJQVXGSFRG-DEOSSOPVSA-N 471.041 5.510 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)cc1 224280989 AJYFSLLPTHGKBD-KAYWLYCHSA-N 469.610 6.534 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 224347722 BRAUQCITCXSXST-DQEYMECFSA-N 460.002 6.735 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 224350998 LUCZICFYNOISKH-OAHLLOKOSA-N 471.812 5.215 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)OC)cc2)cc1 224354517 LMNLPFOYEHNQIG-CLJLJLNGSA-N 482.609 5.398 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 224411543 BJLDNSLHHJQEOS-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 224440581 LFTLANSTLXDMRB-XZOQPEGZSA-N 482.506 6.207 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 224476225 RMRCTIMSNWQNKA-XMMPIXPASA-N 475.460 6.101 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224480666 DVYLVSLLBVANQB-QGZVFWFLSA-N 497.488 5.425 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1 224530027 VAMMAYMSHZXKAX-SANMLTNESA-N 482.690 5.411 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224738516 RPLAZGPGQAGVQF-OAQYLSRUSA-N 469.840 5.769 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224738839 SWPWTGICAIVTHJ-AREMUKBSSA-N 495.088 5.987 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 224739559 ZBDIZDGQTFRLOV-FQEVSTJZSA-N 469.384 5.091 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)c(OC)c1 224814615 MQQCFZAEKMKBGR-DQEYMECFSA-N 474.561 5.206 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 224863582 GXNVABJEPWCWOS-DHIUTWEWSA-N 499.398 6.201 0 40 JKAB CS(=O)(=O)N(CCCC(=O)NCC1=CCCCC1)c1ccccc1Sc1ccccc1 224875376 VDIPKZMROZPRDB-UHFFFAOYSA-N 458.649 5.001 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 224903085 PHUJCBZVVOJUQM-MRXNPFEDSA-N 465.396 5.541 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C1CCCC1 225025949 IOPCMNOTCBJGCJ-YADHBBJMSA-N 456.036 6.394 0 40 JKAB Fc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225051435 BXWLUTRDKAPXEM-IZZNHLLZSA-N 471.605 5.486 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3ccccc3F)S(C)(=O)=O)ccc21 225054796 IQNPLJUEUQHFEB-UHFFFAOYSA-N 467.566 5.138 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCCC3)c2)N1CCCNc1ccccc1 225059089 VFDZRDHGBWXYTR-UIOOFZCWSA-N 459.663 5.863 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 225350332 VBNOLNQCXZOQSQ-IAGOWNOFSA-N 497.488 5.567 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225506021 IZUSDTDQZZRDEA-DVYYSZHSSA-N 478.658 5.194 0 40 JKAB COc1ccc(CCCNC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1OC 225627401 LSNXAGUJOUHAKY-UHFFFAOYSA-N 452.645 5.915 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 225638639 MWNAZMUQFNVIBB-JPYJTQIMSA-N 495.516 6.588 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 225723469 MCXYJLWDIFPDJA-BTYIYWSLSA-N 453.385 5.397 0 40 JKAB Cc1ccc([C@@H](NC(=S)Nc2ccc(Br)c(Cl)c2)c2ccccc2)c(C)c1 225768451 HNMFELHJIFUESN-NRFANRHFSA-N 459.840 6.795 0 40 JKAB Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccccc4C)nn3c2=O)c1 254704256 FLFCYNAAQKJNRK-UHFFFAOYSA-N 489.604 5.144 0 40 JKAB CC(=O)[C@@H]1[C@@H](C)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@@]12C 257173859 ZMZSWQGXOQDHQU-CAPRQHROSA-N 469.710 6.188 0 40 JKAB Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)C3(c4cccc(C)c4)CCOCC3)n2)c1 257227941 FRQSODOGEISXEE-HHHXNRCGSA-N 455.602 5.096 0 40 JKAB O=C(c1ccc(Cc2ccccc2F)nc1)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257272957 NEPNRWPTKKINNY-QHCPKHFHSA-N 455.533 5.410 0 40 JKAB CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OC)n(CCc2ccccc2)n1 257284836 PENAQRGWKXSLPK-UHFFFAOYSA-N 470.569 6.346 0 40 JKAB CC(C)Oc1ccccc1NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)c(F)c2)N1 257295110 QWZPGPOFJABGKA-WYRQLCSISA-N 499.030 6.043 0 40 JKAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2c(Cl)cccc2Cl)CC1)N1CCCCC1 257339315 ZBFOUTGKBMTFMD-UHFFFAOYSA-N 489.443 5.697 0 40 JKAB CCc1s/c(=N\C(=O)c2ccccc2Br)n(CC)c1-c1ccc(Cl)c(Cl)c1 408563423 VSRRRVRQJYSCSB-GFMRDNFCSA-N 484.246 6.609 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1 408645915 MPFPXVUOVKNXCJ-UHFFFAOYSA-N 494.975 5.985 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)O[C@@H](C)C(=O)c4ccc(C)cc4)CC3=O)cc2)cc1 408658078 USNSUGUJFPPGOP-RBBKRZOGSA-N 457.526 5.263 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc(C)cc5)cc4)cc3)C(=O)[C@H]2C1 408688784 XNFFUZKBUYLQCU-FTJBHMTQSA-N 493.563 5.345 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2cccc(Cl)c2)cc1 408694659 LLFCSLJTCARYFF-UHFFFAOYSA-N 497.780 6.001 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1 408699687 VQLYWMLBGKPRKV-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CCCCOc1ccc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)c2ccccc12 408815952 RYWCRKNZROSIQU-UHFFFAOYSA-N 451.999 6.744 0 40 JKAB CCCCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1OC 408816398 YNOVBMOJDBLURX-AEIDIBRGSA-N 479.666 6.928 0 40 JKAB COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1Cl 408882327 MMFBRMGQFPERKG-PXNMLYILSA-N 470.856 5.042 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Br)cc2)nc2c(-c3ccccc3)c(-c3ccccc3)nn12 409034090 HDVQSTHHJHSWFN-UHFFFAOYSA-N 494.314 7.512 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OC(C)C 409106819 MXIPFCIBQDMAGB-RQZCQDPDSA-N 479.758 5.386 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c2ccccc2)cc1C 409179913 PUJUVJQHSNUQFP-DEOSSOPVSA-N 496.346 5.374 0 40 JKAB FC(F)(F)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1-c1ccccc1 409226405 VVNORKUHTLBKJE-UHFFFAOYSA-N 486.213 6.863 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N1Cc1ccccc1 409235181 BHFJFIWAEZKBAF-FYJGNVAPSA-N 453.325 5.665 0 40 JKAB COc1cc(CNc2cccc(C)c2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409249426 IFRMUENPIPSUKG-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2cccc(Cl)c2C)cc1 409318415 VMHARFOGPCXENH-UHFFFAOYSA-N 485.049 6.223 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OCC(C)C 409328208 PZRCQVUVRYXEGO-QRVIBDJDSA-N 482.602 5.528 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2c(C)cccc2C)C1=O 409346088 NCKLHHYLXJNTPY-WOJGMQOQSA-N 489.391 5.140 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](NC(=O)c2ccc(C)cc2)C(C)C)n1CC 409349784 RLDJMTMHZPLEHU-HSZRJFAPSA-N 493.677 5.335 0 40 JKAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)cc1 409364318 WHRJBUYXXWQBDQ-UHFFFAOYSA-N 495.699 5.720 0 40 JKAB COc1ccccc1Cn1nc(-c2ccc(F)cc2OCC(=O)O)cc1-c1cccc(F)c1 585264872 RSCZQOONPWGFOD-UHFFFAOYSA-N 450.441 5.016 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](COc3ccc(Cl)cc3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 2037844554 XDKAWMDYRWPLOQ-WPYKKVEZSA-N 477.958 6.576 0 40 JKAB O=C(c1ccccc1CN1CCCCC1)N1CCC2(CC1)CO[C@H](Cc1cccc(F)c1)C2 2037846195 UZVNSPHNTVKCME-RUZDIDTESA-N 450.598 5.066 0 40 JKAB CC(=O)N1CCCCCCCN(Cc2ccc(F)cc2)Cc2cc(Nc3ccccn3)ccc21 2037931560 KRPVRMCUVOIBNJ-UHFFFAOYSA-N 460.597 6.284 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(C)cc2C)cc1 832524 JWGPJEBBWKHYNF-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB O=C(Nc1ccc2c(c1)S(=O)(=O)c1cc(NC(=O)C3CCCCC3)ccc1-2)C1CCCCC1 858261 WGCJITUNJKVHSF-UHFFFAOYSA-N 466.603 5.537 0 40 JKAB CCc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 865891 QFWOHBZWQNRCLF-ZFWWWQNUSA-N 454.905 6.073 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccccc1 916344 MZEPXNKPJDQAAF-UHFFFAOYSA-N 464.978 5.290 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 1335851 DUXPUMSYRZKSMS-UHFFFAOYSA-N 467.953 5.320 0 40 JKAB COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5ccccc5OC)CC4)n3n2)c1 1341402 VKSHFLDQYVEQNI-UHFFFAOYSA-N 491.595 5.407 0 40 JKAB COc1ccc(CCN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=O)NCc2ccccc2)cc1OC 1371093 DMRUGROIXNEMHT-UHFFFAOYSA-N 499.611 5.117 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)c1cccc(Br)c1 1775206 SEMGQAKKMDEYBJ-UHFFFAOYSA-N 471.690 6.220 0 40 JKAB O=C(Oc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1)c1ccccc1CCc1ccccc1 1917869 XAIVESUXIGWFHS-UHFFFAOYSA-N 475.544 5.530 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)cc1 2074037 HAJJPNZUEGDVTM-UHFFFAOYSA-N 456.615 5.823 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3cc(C)ccc3n2)cc1 2078762 LVZRIORMGOUQGU-UHFFFAOYSA-N 490.353 6.021 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccccc1OCC(=O)OCC)Nc1ccccc1-2 2084678 CAQQOSRXTUYCSN-QHCPKHFHSA-N 480.590 5.266 0 40 JKAB COc1cc(/C=C2\N=C(c3cc(Cl)ccc3Cl)OC2=O)ccc1OCc1cccc(F)c1 2084823 IODOOIINAVKRQE-JMIUGGIZSA-N 472.299 6.065 0 40 JKAB COc1cc(NC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)c(OC)cc1Cl 2088299 YNLLDXIYHCMDDA-UHFFFAOYSA-N 474.988 7.122 0 40 JKAB Fc1ccc(COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Br)cc1 2093977 OVFKKQIZMUBNPI-UHFFFAOYSA-N 478.361 7.572 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3c(C)c2oc1=O)C(=O)O 2118307 AWJZOZKJBPDQNT-ZLOXQWCVSA-N 479.504 5.120 0 40 JKAB biogenic CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12 2149162 KSNGYTVEVKQKTE-OAQYLSRUSA-N 479.573 5.599 0 40 JKAB biogenic CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 2226158 MDVLMXTZTAIPGX-FYSMJZIKSA-N 490.442 5.336 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)cc4Cl)n12)CCC3 2229187 IGWADESEJZPAAZ-UHFFFAOYSA-N 453.445 6.149 0 40 JKAB CC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)Nc3cccc4ccccc34)c2CO1 2255799 ADTGCCAVJUBKGF-UHFFFAOYSA-N 455.583 5.879 0 40 JKAB COC(=O)c1c(NC(=O)[C@@H](C)Oc2cc(Cl)ccc2Cl)sc2c1CC[C@H](C(C)(C)C)C2 2321714 WOYIGNSNZKFRFZ-OLZOCXBDSA-N 484.445 6.399 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(Br)cc2)s1 2405860 WMIBYPJAOFNDGX-GOSISDBHSA-N 482.359 5.028 0 40 JKAB Fc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 2427369 OOVJLDBCCMSDSC-XZOQPEGZSA-N 475.321 5.392 0 40 JKAB CCCc1nc2ccccc2c(C(=O)O[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)c1CC 2635059 CGUIQVFYNNGSJM-SSEXGKCCSA-N 465.593 7.148 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)cc1 2664395 RGSZXFQBSGVXAD-IAGOWNOFSA-N 455.603 5.273 0 40 JKAB CCOC(=O)c1c(N[C@@H](NC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2)sc(C(C)=O)c1C 2682447 HUQBDVNNKJIPFE-JOCHJYFZSA-N 498.988 5.140 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(Cl)cc2)c2ccccc23)cc1 2698925 MARPSINSBUWUPS-UHFFFAOYSA-N 492.004 5.805 0 40 JKAB CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(CC)cc3)cnc3ccc(C)cc23)cc1 2715796 YUPJXYDSPOHHLN-UHFFFAOYSA-N 459.567 5.568 0 40 JKAB CCOC(=O)c1sc(NC(=O)[C@H](CC)Sc2nnc3c4ccccc4n(C(C)C)c3n2)nc1C 2751104 WNUVROJCRWAXES-INIZCTEOSA-N 498.634 5.011 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(Cn5nc(C(F)F)cc5C(F)F)nc4c23)C1 2803015 ARUZBMBIPNLWRS-NSHDSACASA-N 480.535 6.000 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(N4CCCCC4)cc3)cc12 3247953 XQZLGPAXAFZFDZ-UHFFFAOYSA-N 492.576 5.320 0 40 JKAB Nc1c(C(=O)c2cccs2)sc(Nc2ccc(Cl)cc2)c1-c1nc2ccccc2s1 3265020 PSVADUODFLWVKS-UHFFFAOYSA-N 468.028 7.297 0 40 JKAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1C 3268835 PMJFSUOQNPSFMZ-UHFFFAOYSA-N 456.567 6.052 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)N3CCCCCC3)c12 3302972 KPSDICZBBHXPLT-UHFFFAOYSA-N 474.586 5.017 0 40 JKAB C[C@H](NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccccc1 3348142 FIRJGSDBTBUPMF-SFHVURJKSA-N 459.933 5.227 0 40 JKAB O=C(COc1ccc(Br)cc1)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12 3655387 WKCMGPMMHOESSW-UHFFFAOYSA-N 468.278 5.583 0 40 JKAB C[C@@H](NC(=O)CSc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2s1)c1ccccc1 3667275 RXVWLKNKCJDAPQ-NKAIQICCSA-N 473.623 5.918 0 40 JKAB Cc1cc2nc3s/c(=C\c4cc(Cl)ccc4OCc4c(F)cccc4Cl)c(=O)n3c2cc1C 3668850 QEDMMNSMZGOODE-KSEXSDGBSA-N 499.394 6.099 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccccc3OC)cc2c1 6090237 APPKWRHRHDMNQH-UHFFFAOYSA-N 491.588 5.474 0 40 JKAB CCCc1nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2c(=O)n1Cc1cccc(Cl)c1 6510983 SACNQLMZICRMNV-UHFFFAOYSA-N 481.383 6.348 0 40 JKAB Nc1c(C(=O)c2ccc(Br)s2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 8448539 SXBSEEZVLFXPFI-UHFFFAOYSA-N 489.363 6.681 0 40 JKAB O=S(=O)(c1cc(Cl)ccc1Cl)N1C[C@H]2CCCN2c2ccc(C(F)(F)F)cc21 8667214 RZVFCIWLSOLYKR-CYBMUJFWSA-N 451.297 5.190 0 40 JKAB aggregator Cc1cc(C)c(NC(=O)CN(C)Cc2nc(-c3cc(C)n(C[C@H]4CCCO4)c3C)cs2)c(C)c1 8719499 JNRWZDIVOMGKPS-JOCHJYFZSA-N 480.678 5.403 0 40 JKAB Cc1occc1-c1nnc(SCc2nc(N)c3c(C)c(C)sc3n2)n1Cc1ccccc1 8721518 JCZOGEJFULCPLG-UHFFFAOYSA-N 462.604 5.391 0 40 JKAB O=C(c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1 8781731 OVLKSIWSRZTVPO-ZWKOTPCHSA-N 452.259 7.186 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1F)c1ccc(F)cc1 8810848 CUZKRIDVECGLJJ-UHFFFAOYSA-N 491.730 5.978 0 40 JKAB COc1ccc(NC(=O)CSc2ncnc3c2sc2nc(-c4ccccc4)c4c(c23)CCC4)cc1 8818404 QMWYJNLSOAMMHM-UHFFFAOYSA-N 498.633 6.135 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)ccc3o2)c1 8831156 ZGNBZYJSEZVSPF-UHFFFAOYSA-N 457.599 6.536 0 40 JKAB CCc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2Cc2ccc3c(c2)OCO3)cc1 8854127 ZKWBFKQNIFPEHJ-JVCXMKTPSA-N 482.527 6.807 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)COc1ccc(Cl)cc1)CC2 8878374 JWBPXBIMQCJTMP-VWLOTQADSA-N 496.003 5.558 0 40 JKAB Cc1cc(C(F)(F)F)nc2sc(C(=O)Nc3ccc(I)cc3)c(N)c12 8934625 DOLKNZAAQCYUIA-UHFFFAOYSA-N 477.249 5.063 0 40 JKAB CC(C)(C)C(=O)[C@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 9009642 LVLYEPAAFQPDFO-YSRRZRNESA-N 476.576 5.275 0 40 JKAB CC(=O)Nc1ccc(SCC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1 9112172 CIFVPLHCEVSEGS-UHFFFAOYSA-N 496.429 5.258 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3cccc(Cl)c3)nc(SCc3cccc(F)c3)c1C2 9116455 AVHPMSUMZPKLHM-UHFFFAOYSA-N 479.964 6.121 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccc(OCc2ccccc2)cc1 9192345 IXWZEGJNIWWLJC-UHFFFAOYSA-N 497.551 6.340 0 40 JKAB COc1cccc(NCc2nnc(SCc3csc(-c4cccs4)n3)n2C2CCCCC2)c1 9222611 XMWQVIPFUSSJRU-UHFFFAOYSA-N 497.715 6.881 0 40 JKAB O=C1S/C(=C/c2ccccc2OCCOc2ccccc2)C(=O)N1Cc1ccc(Cl)cc1 9233319 IYUVNLZURBZOHK-XQNSMLJCSA-N 465.958 6.034 0 40 JKAB Cc1cc(C)c(C(=O)Nc2ccccc2C)c(SCC(=O)Nc2cccc(Cl)c2C)n1 9250091 KRRGMPBHZDIQCK-UHFFFAOYSA-N 453.995 5.952 0 40 JKAB Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccc(S(C)(=O)=O)cc3)c2c1C 9349148 XKEQSFOAQGYBBD-UHFFFAOYSA-N 469.613 5.115 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 9355731 OLRLDXHIGRKCHK-AREMUKBSSA-N 456.567 5.299 0 40 JKAB O=C(CSc1nnc(NC(=O)c2cccc(F)c2)s1)Nc1cc(C(F)(F)F)ccc1Cl 9365987 CLRRFFODQARSQO-UHFFFAOYSA-N 490.891 5.333 0 40 JKAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCc1cccc(F)c1 9382851 HRESAYRPUHJTLY-UHFFFAOYSA-N 462.575 5.432 0 40 JKAB C[C@H](Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1)c1ccccc1 9382912 MFHXRNZECMOZOD-INIZCTEOSA-N 479.030 6.199 0 40 JKAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 9402855 WEHKVVHFISYISM-CYBMUJFWSA-N 499.395 5.241 0 40 JKAB COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)ccc1OCCC(C)C 9408991 HWLQAXWBHLHDOQ-HHHXNRCGSA-N 487.556 5.554 0 40 JKAB O=C(COC(=O)COc1ccc(C2SCCCS2)cc1)Nc1ccc2ccccc2c1 9633719 RUCCITDAWPMIHF-UHFFFAOYSA-N 453.585 5.269 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 9665649 MAYWGHORYXABSF-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N(c2ccccc2)c2nc3ccccc3s2)C1 9671988 UXNSVVULKOMGQU-LJQANCHMSA-N 476.001 6.167 0 40 JKAB O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 9694964 FNXLQTMHVWWNFX-UHFFFAOYSA-N 487.002 5.236 0 40 JKAB Cc1cccc(NC(=O)Nc2nc(CC(=O)Nc3ccccc3Oc3ccccc3)cs2)c1 9784735 NEAOJDCKMHMCCC-UHFFFAOYSA-N 458.543 6.069 0 40 JKAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)c2ccc(Br)s2)nnc1-c1cccnc1 9814987 SWTGZQXXCOOWNC-ZFWWWQNUSA-N 477.453 5.890 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)c(Br)cc1OCc1cccc(F)c1 9850586 BRVCDDFZOMYXGB-VXLYETTFSA-N 480.355 5.622 0 40 JKAB C[C@H](Sc1nnc(COc2ccc(F)cc2)o1)C(=O)Nc1ccc(OCc2ccccc2)cc1 11195413 YIGZABXLSWFWCL-KRWDZBQOSA-N 479.533 5.486 0 40 JKAB COc1ccc(CNC(=O)Cc2c(C)c3c(cc(C)c4c(C(C)(C)C)coc43)oc2=O)cc1OC 11867442 DOUXENWOUFEJAD-UHFFFAOYSA-N 477.557 5.330 0 40 JKAB O=C(NC[C@@H](c1cccs1)N1CCCCCC1)c1cc(-c2ccc(Br)cc2)on1 11905286 NXBOPWZYVXVNJR-IBGZPJMESA-N 474.424 5.513 0 40 JKAB Cc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)c(Cl)c1 12112489 ABVVUWZWKXOXBW-UHFFFAOYSA-N 498.029 5.602 0 40 JKAB CCOc1c2c(c(CSc3nc4cc(Cl)ccc4o3)c(OCC)c1OCC)C(=O)OC2 12411314 FUQZLFRJFFQRIQ-UHFFFAOYSA-N 463.939 5.640 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(C)c(C)c2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)s1 12484470 YWYGHPJULVTNCN-DNQXCXABSA-N 477.630 5.060 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccccc32)cc1OCC 12485833 YHBGDNGKNFFKBE-UHFFFAOYSA-N 464.363 5.680 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1CCc1ccccc1)Nc1cccc(Cl)c1 12496748 LKAXXWZBRWZVCG-UHFFFAOYSA-N 464.978 5.278 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3nc4cc(C)ccc4[nH]3)cc2)cc1 12563979 NTBZMEVCDSBWFO-UHFFFAOYSA-N 459.615 7.082 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1 12577936 MBDGKBQQEKBTLU-SSEXGKCCSA-N 469.548 6.537 0 40 JKAB CC1(C)C[C@]2(CCO1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12 12661310 IDCGBUCRKSCJJD-MBSDFSHPSA-N 471.351 5.007 0 40 JKAB biogenic CCn1c(SCC(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)nnc1-c1ccoc1C 12749332 WYAKKOGRJSTJIH-DEOSSOPVSA-N 487.025 5.109 0 40 JKAB C[C@H](NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1)c1ccccc1Br 12817378 PFXBMURKGFCSAE-ZDUSSCGKSA-N 465.800 5.558 0 40 JKAB CCc1noc([C@H](C)Sc2nnc(-c3ccc(Br)cc3)n2CCc2ccccc2)n1 12847507 HJLFFOXTPUDJCN-HNNXBMFYSA-N 484.423 5.749 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2cc(Cl)sc2Cl)c(O)n1)c1cccc2ccccc12 12976501 XREILFJKVANKCE-NSHDSACASA-N 491.425 5.735 0 40 JKAB CCc1ccc(-c2nc(C)c(C(=O)N(CC)CC(=O)Nc3ccccc3C(F)(F)F)s2)cc1 12993528 XXORHPDZSNBGIW-UHFFFAOYSA-N 475.536 5.801 0 40 JKAB CC(C)c1nnc2n1N[C@@H](c1ccc(F)cc1)[C@@H](C(=O)c1ccc(C3CCCCC3)cc1)S2 13150403 VWPLVMRPXSUWIV-UPVQGACJSA-N 464.610 6.230 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2cccs2)c(OC)c1 13497281 ZNNQAXQBHZJDCE-DEOSSOPVSA-N 482.602 5.191 0 40 JKAB COc1ccc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498727 RBLIPRZPDVWICB-XMMPIXPASA-N 492.649 5.099 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1 13499234 VGKFMQJHFJLPPT-QHCPKHFHSA-N 450.631 5.118 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500910 IXIJQYDBHKYJQF-HSZRJFAPSA-N 462.598 5.105 0 40 JKAB O=C(CSc1nc(Cc2ccccc2)nc2c1cnn2-c1ccccc1)c1ccc2c(c1)OCCO2 13561672 RXBDSVQPSOKVDO-UHFFFAOYSA-N 494.576 5.153 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1C 13648802 LTFSHDQBMHTBLF-AREMUKBSSA-N 474.582 5.198 0 40 JKAB Cc1cc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)ccc1NS(=O)(=O)c1ccccc1 13681146 YZCLBCLYAQHGAU-UHFFFAOYSA-N 491.613 5.064 0 40 JKAB CCOc1cccc2c1O[C@H](c1cccc(OC)c1)N1N=C(c3ccc(Br)cc3)C[C@@H]21 13769538 UBCCOCABRYZCIN-WIOPSUGQSA-N 479.374 6.099 0 40 JKAB FC(F)Oc1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 13942390 VOAUAPAQKJVLDC-UGKGYDQZSA-N 471.301 6.293 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C(N)=O)C1 13954599 BNRTYHYPFCZIEJ-LLVKDONJSA-N 455.407 5.322 0 40 JKAB CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 14152659 KFONHEPIBSLIIA-UHFFFAOYSA-N 488.894 5.419 0 40 JKAB Cc1oc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1COc1ccc2oc3ccccc3c2c1 15231423 KZVNGJNQMGFBQL-DCWZBLQKSA-N 483.608 7.401 0 40 JKAB C[C@H]1CC=C2C(=C(Nc3cccc(C(F)(F)F)c3)C(=O)N2c2cccc(C(F)(F)F)c2)C1 15320336 NBJPNSWFMHRPPA-ZDUSSCGKSA-N 452.398 6.751 0 40 JKAB Cc1ccc(NC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)cc1 15675948 ZOTNYQYFKZTVLN-QHCPKHFHSA-N 450.502 5.253 0 40 JKAB biogenic,in-vitro Cc1ccc(OCC(=O)Nc2ccc3nn(-c4cccc5c(Cl)cccc45)nc3c2)c(C)c1 16285035 GXSODDLQGLFLOJ-UHFFFAOYSA-N 456.933 5.861 0 40 JKAB Cc1cccc(C2(c3cccc(C)c3)S[C@@]3(ON=C(c4ccccc4)S3)c3ccccc32)c1 16349157 YRVJTGDNDUDDSP-GDLZYMKVSA-N 465.643 7.578 0 40 JKAB O=C(CSCCCSCC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 16384890 BIQHLGSYAWNLGR-UHFFFAOYSA-N 482.281 7.222 0 40 JKAB COc1cc2c(cc1NC(=O)CSc1ncnc3sc4c(c13)CCCC4)oc1ccccc12 16713362 SRVNKUVLTCTPNI-UHFFFAOYSA-N 475.595 6.209 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1 16788974 CPDVFJBBXYBQAG-UHFFFAOYSA-N 454.382 6.525 0 40 JKAB Cc1ccc2nc(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)[nH]c2c1 17185624 PNDIQIYGAYXTNR-KDPUCFSDSA-N 462.722 7.460 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](CC)Oc3ccccc3Cl)cc2)cc1 20330642 CSDIMHCZZUPTSU-JOCHJYFZSA-N 488.993 5.336 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)cc3)nc2c1 20353288 NRVNEBNCOYVVEN-OAHLLOKOSA-N 494.016 6.797 0 40 JKAB O=C(Nc1nc2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2s1)c1ccco1 20411165 BQAYPUOIGDUMDY-UHFFFAOYSA-N 462.512 5.015 0 40 JKAB CCCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1 20582693 STTYRLYVSHLMHF-UHFFFAOYSA-N 462.615 6.701 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(OC)c4)nc3c2)c1 21579611 RVAABRJGXWGUSG-UHFFFAOYSA-N 461.543 5.419 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4ccccc4n4c(C(C)C)nnc34)c(C)o2)cc1 21658037 GTWAVBZWYSMBOL-UHFFFAOYSA-N 459.575 6.055 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccc(C)c(Cl)c2)cc1 22277958 AMKJDOZSOSQTGH-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 22511351 LEMQLUFTUYNIPC-VWLOTQADSA-N 485.049 5.728 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)ccc3Cl)oc2c1 22534580 HLTWRCCHJOSVJN-UHFFFAOYSA-N 452.766 6.404 0 40 JKAB CCNC(=O)N(c1ccc(C)cc1)[C@H]1C[C@H](C)N(C(=O)c2ccc(OC)cc2)c2ccc(C)cc21 22707765 UQLQMWSVLUHVOD-IDISGSTGSA-N 471.601 6.028 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c1 22708064 OIPGUNMQANKPHX-UHFFFAOYSA-N 472.397 5.989 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)c(C)cc1I 22715663 WHQYMIXFNNRODG-UHFFFAOYSA-N 479.170 5.342 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)cc1Br 22751553 SIRRPTRTPAXUMZ-MRXNPFEDSA-N 493.401 7.422 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)Cc2csc(-c3ccsc3)n2)cc1 24978000 DFXPJXIPDAVBBB-UHFFFAOYSA-N 477.611 5.034 0 40 JKAB COc1ccc(NC(=O)[C@H](C)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1OC 25036508 UEEVNYSELLYVRH-AWEZNQCLSA-N 459.999 5.174 0 40 JKAB O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(Cl)cc1Cl 32126559 WNPMPFJHIMJYCZ-UHFFFAOYSA-N 451.187 6.037 0 40 JKAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)Nc1ccc(Br)cc1F 32578542 TXKHTXQJCOHNNQ-UHFFFAOYSA-N 468.282 5.323 0 40 JKAB CCCCN1C(=O)COc2ccc(NC(=O)c3oc4ccc(Br)cc4c3C)cc21 32593486 KHCRJBBFHGAYNH-UHFFFAOYSA-N 457.324 5.282 0 40 JKAB CCN(C(=O)COc1ccc(C(C)(C)C)cc1)[C@H](c1ccc(C)cc1)c1c[nH]c2ccccc12 32622434 PDYHRDTZXZVQLY-GDLZYMKVSA-N 454.614 6.791 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)Nc3nc(CN4CCCC4)cs3)cc12 32978600 BCFFHBRTXVSIJA-UHFFFAOYSA-N 458.012 5.353 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 33718005 LFIQMMQBLPDFOO-UHFFFAOYSA-N 485.049 5.910 0 40 JKAB FC(F)(F)Oc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 35169605 NHUSTCBMMLGGKJ-UHFFFAOYSA-N 471.548 5.689 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2C)cc1 35189986 GYLPNVCKOSXYNH-UHFFFAOYSA-N 472.566 6.149 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641423 FYMFBHCBRKRCSB-VWLOTQADSA-N 472.637 5.430 0 40 JKAB COc1ccccc1NC(=O)C1CCN(C(=O)Nc2ccc(-c3csc(C)n3)cc2)CC1 58879683 USQRDOBAPREELL-UHFFFAOYSA-N 450.564 5.010 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1 59064554 PAIBKVQNJKUVCE-CXUPHSDLSA-N 486.693 6.298 0 40 JKAB in-vitro CCOc1cc([C@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)ccc1OCc1ccccc1 59459475 GXAJCVWLVHZMJZ-HSZRJFAPSA-N 489.622 6.100 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3sc4ncccc4c3N)n2C2CC2)ccc1Cl 64370083 LGWCVQGESLBFAA-UHFFFAOYSA-N 471.011 5.165 0 40 JKAB CCc1ccc(-n2cc(-c3nc(-c4ccccc4Br)no3)c3ccccc3c2=O)cc1 67245347 DMXHVXMEOSGHTL-UHFFFAOYSA-N 472.342 6.033 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2ccsc2c1=O 67689814 SEBFPSBXNWAFTM-UHFFFAOYSA-N 489.981 5.038 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(Cl)cc2F)cc1 71328036 GDEGEFQMBFANCR-UHFFFAOYSA-N 461.990 5.967 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 72229920 OEUKYBFJAFBZNR-HSZRJFAPSA-N 472.755 7.241 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1cccc(F)c1 100425313 BTPBNVVOURWSDY-WBBHLRKXSA-N 488.562 7.690 0 40 JKAB COc1cccc([C@@H]2C3=C(O)C[C@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(=O)C2CC2)c1 101413226 NHXSVZUBFZGBBR-WVXBCFDCSA-N 478.592 6.964 0 40 JKAB CCOc1ccccc1-c1cc(-c2cc(CCC(=O)O)ccc2OC)nn1Cc1ccccc1 103298781 HKUZKZNPBZUAMI-UHFFFAOYSA-N 456.542 5.690 0 40 JKAB COc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(c4ccccc4)[C@@]2(C)Oc2ccc(Cl)cc23)cc1 104785879 WJSBSGIBVNZEKI-HWBMXIPRSA-N 479.989 5.148 0 40 JKAB O=C(CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1nc(-c2ccc(F)c(F)c2)cs1 105053225 NKFGBFTYHRSDSC-VRTLLEBXSA-N 467.379 6.151 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)O1 118918020 NNRLQJLRICHBII-MLUIZYIHSA-N 499.736 6.412 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(OC(C)C)cc3)ccc2Cl)c1C 216418174 DZDJRFSDLUZAOA-UHFFFAOYSA-N 487.021 5.475 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222541725 VIAAEIACDVNXPL-MUUNZHRXSA-N 456.630 5.258 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 222798783 QAODYNKREQKQFN-QFIPXVFZSA-N 493.475 6.002 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(OC)c(C)c1 222912243 AYHMDRCVHYOKOO-YWEHKCAJSA-N 474.626 5.659 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 223068548 NHCDEHHCFOHJSJ-YADHBBJMSA-N 477.048 6.194 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F 223194921 DUUSDJMRLAHJRP-IAGOWNOFSA-N 495.458 5.153 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223280571 BQXBZOCLRVYVRH-INIZCTEOSA-N 485.452 5.699 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223472486 FLJHUQSQZSKVFV-SETSBSEESA-N 484.684 6.045 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223525374 PLQROFCFGIIGLY-JOCHJYFZSA-N 479.448 5.711 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 223532257 HIBNANUDIATDRR-JOCHJYFZSA-N 463.449 5.875 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223729327 QCJLRCGFAZDHRY-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223817434 CIRYYNWVNAJIMN-QFIPXVFZSA-N 499.479 6.089 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C)cc1 224050499 CTEQQWBHTCFNTQ-NDEPHWFRSA-N 456.630 5.402 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)cc1 224189510 CRSJNQFMMHKXIB-BJKOFHAPSA-N 455.539 5.305 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1Cc1ccncc1 224423035 SKUCLEYXSGMXEO-DQEYMECFSA-N 457.578 5.259 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccc(Cl)c(C)c1 224545195 APBBGUYWIBJRDR-UHFFFAOYSA-N 453.922 5.650 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224584913 ZDAWPNCVINULNR-HHHXNRCGSA-N 458.602 5.161 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccccn2)N1c1ccc(Oc2ccccc2)cc1 224626512 VXSJAUUQACLNGN-WUFINQPMSA-N 489.604 6.237 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 224691628 HUAMSTVCGSWVEI-SFHVURJKSA-N 460.977 5.114 0 40 JKAB COc1ccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@H](C)C(=O)NC2CCCCC2)cc1 224976878 NGFATZCBGNSTBP-OAQYLSRUSA-N 480.649 5.238 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224982518 WCBCFJPVHRNXET-NDEPHWFRSA-N 472.604 5.376 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 225068178 KZQKOGPILABALM-AREMUKBSSA-N 466.691 5.793 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 225494930 DLEOJWZYENLMSS-WMZHIEFXSA-N 461.071 5.604 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 225569691 KJOOPWUMRSKIAK-SANMLTNESA-N 494.657 5.392 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 225618986 WWKYWALFINQOEC-HSZRJFAPSA-N 473.375 5.061 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 225695030 DRVYVNMCCFIBDB-BTYIYWSLSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 225695727 SVNBHBBQCKSMOL-MBSDFSHPSA-N 463.449 5.875 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225719912 PEQNDUPAHCFETJ-FQEVSTJZSA-N 451.394 5.013 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225745781 QTFFYHATIXHWAE-AREMUKBSSA-N 497.466 5.948 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2cccc(OC(C)C)c2)cc1 225826900 KINQPWCXHONWKL-BWAHOGKJSA-N 462.615 5.364 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NC3(c4cccnc4)CCCC3)c2)cc1 225865782 XAHAGMOIUCWOSM-UHFFFAOYSA-N 457.643 6.366 0 40 JKAB CC(C)c1nc(Cc2ccc(NC(=O)[C@@H]3CCCN(Cc4c(Cl)cccc4Cl)C3)cc2)no1 225910929 MZHAKYMXADQSFF-GOSISDBHSA-N 487.431 5.941 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(Cl)cc(N2CCc3ccccc3C2)n1 225984598 TYRBEDADSKIJIM-UHFFFAOYSA-N 492.092 5.881 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 225987329 ZZNISZRTLNYRQR-UHFFFAOYSA-N 463.386 5.308 0 40 JKAB O=C(c1ccc(-c2ccc(Br)cc2)o1)N1c2ccccc2Sc2ccc(Cl)cc21 226363198 XUHDZFOHHHILOX-UHFFFAOYSA-N 482.786 7.806 0 40 JKAB C/C=C/Cn1c(-c2ccc(OC(=O)c3ccccc3)cc2)csc1=NS(=O)(=O)c1cccs1 245241733 NWGHOZHLPLAXDQ-IABJOEQESA-N 496.635 5.363 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@@H]2O[C@@H]3c4cc(O)ccc4O[C@](C)(CCc4ccccc4)[C@H]3C[C@@H]2C1 257223390 DXDMDMOCMSVFCJ-VZTMROCDSA-N 479.617 5.879 0 40 JKAB C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1ccccc1Cl)C[C@]2(C)NC(=O)c1cccc(Br)c1 257237928 HIVWFGZTFFLUDM-GMQKADSYSA-N 476.842 6.557 0 40 JKAB Cc1nc2ccc(C(=O)N3CCC[C@@H]3c3cccc(-c4cccc(C(F)(F)F)c4)n3)cc2[nH]1 257258803 KVPMTZQKCBRGQK-HSZRJFAPSA-N 450.464 5.929 0 40 JKAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)c4ccc(-c5ccccc5F)cc4)CC3)CO2)O1 257273866 NINSYFHVKUALBL-BXTSTYNKSA-N 481.608 5.213 0 40 JKAB Cc1cccc(C2(C(=O)Nc3ccc(OCCCN4CCC[C@H](C)C4)cc3)CCOCC2)c1 260816726 OPRCEEGDDHBDSO-QHCPKHFHSA-N 450.623 5.183 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccc(Cl)c(Cl)c2)cc1 408543529 DZZRLABTRGHKRM-UHFFFAOYSA-N 469.434 5.336 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2C)c1 408547262 XWKLEQQQBMBWCJ-UHFFFAOYSA-N 496.938 6.337 0 40 JKAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1Cl 408556538 DJSOUPCTYCWYIR-CQSZACIVSA-N 495.384 5.100 0 40 JKAB COc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)c1 408667897 SAFPFXIZKCEXQO-UHFFFAOYSA-N 476.529 5.087 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1 408751166 XGGNIQZBRGYKOC-HKKFXGGESA-N 487.433 6.207 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S1 408820612 YWRXGKZDWRFWGQ-UHFFFAOYSA-N 493.439 7.068 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 408923606 YFWQJQVXMZGKEQ-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=S)Oc1ccc(C(=O)Nc2ccc3nc4c(nc3c2)CCCC4)cc1 408975866 ONUZVDPJOARGPP-GOSISDBHSA-N 494.620 5.876 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3cccc(C)c3)ccc3ccccc23)C1=O 409011700 OGVDQLCSAJMQEK-LSPPGFKNSA-N 475.566 5.715 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)c2ccccc21 409115520 JLHWGBHAANWBRY-STZFKDTASA-N 466.350 6.464 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)c(Cl)c1Cl 409174497 UVOKXTFQNQSGIC-UHFFFAOYSA-N 454.400 6.095 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1cc(Cl)c(Cl)cc1Cl 409229008 IIYJEZULENTROO-UHFFFAOYSA-N 497.831 5.697 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O)Nc1ccccc1Cl 409235458 QEICWMJBYSPJMX-HYARGMPZSA-N 478.957 5.594 0 40 JKAB CCOc1cc(CNc2cc(C)ccc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409263522 LMEDWOMJJDUJAN-UHFFFAOYSA-N 487.427 6.947 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 409272786 SIHMJQZYIJBVCU-XMMPIXPASA-N 470.516 5.774 0 40 JKAB CCc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(c4ccccc4)C3=O)cc2OC)cc1 409356342 MLHCLEKZSQYKNT-LFVJCYFKSA-N 488.565 5.516 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4F)c3)C2=O)c1 409363478 WTCYYCZSHLBYDD-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB O=C(COc1ccc(CNc2ccc(Br)cc2)cc1Cl)Nc1ccc(Cl)cc1 409377597 IOZLIGBZOVZEAW-UHFFFAOYSA-N 480.189 6.386 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2-c2ccccc2)c1 409411129 CYGKFOJCSFFPQW-UHFFFAOYSA-N 495.402 5.442 0 40 JKAB COc1ccc(-c2noc([C@H](NC(=O)c3cc(-c4ccccc4)nc4ccccc34)C(C)C)n2)cc1 526052284 RDSHQRBVMAHHFB-AREMUKBSSA-N 478.552 6.088 0 40 JKAB O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1cc(F)cc(F)c1)CC2 643558672 TUBRTTIYJKPKJB-UHFFFAOYSA-N 476.951 5.223 0 40 JKAB COc1cc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)ccn1 643573288 AIVSTJHFDYOOII-UHFFFAOYSA-N 479.665 5.076 0 40 JKAB COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(Cc4ccccn4)CC3)C2)cc1 643581785 ZWTYZJDZQCKINZ-UHFFFAOYSA-N 499.699 5.980 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCN1C(=O)c1ccc(C(F)(F)F)cc1 643582334 SSUHCGCNRIXKDN-QFIPXVFZSA-N 490.566 5.897 0 40 JKAB CCCOc1ccc(CN2CCCCCOc3ccc(C(=O)O)cc3Cc3cccc(c3)C2)cc1 643583062 LOHJKFZQCQOJDL-UHFFFAOYSA-N 473.613 6.329 0 40 JKAB COc1ccc(-c2cn3c(CCC(=O)N4[C@H]5CC[C@H]4CC4(C5)[C@H](C5CC5)C4(F)F)csc3n2)cc1 1889085199 AXSPALWMEOIHDK-JXQFQVJHSA-N 497.611 5.819 0 40 JKAB Cc1onc(C(C)C)c1C(=O)N1CCN(CC(C)C)CCCN(C(=O)CC(C)C)c2ccccc2C1 2037912777 ACMXPEXFIZJPQJ-UHFFFAOYSA-N 496.696 5.490 0 40 JKAB COc1ccc(CN2CCC(COc3ccc(C)cc3C)(OC)CC2)cc1OCCCn1ccnc1 2037928550 PPBMOHVLUTZQCI-UHFFFAOYSA-N 493.648 5.038 0 40 JKAB CCOC(=O)c1c(-c2cc(Br)c(OC)c(Br)c2)oc2ccc(O)cc12 622392 CFLMLXVOSHAJIT-UHFFFAOYSA-N 470.113 5.516 0 40 JKAB biogenic COc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2ccc(C)cc2)cc1 649896 XOCRWNWSLKVOLD-UHFFFAOYSA-N 477.565 5.066 0 40 JKAB COc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc1 724443 BIMXXLXZAFJEDC-UHFFFAOYSA-N 475.570 5.321 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccccc4I)cc3)oc2c1 726754 BPRITZLVANJGAT-UHFFFAOYSA-N 454.267 5.660 0 40 JKAB COc1ccc(NC(=S)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C2CCCCC2)cc1 895362 FXOWEHDZKDMALY-UHFFFAOYSA-N 481.618 5.086 0 40 JKAB CCOc1ccccc1-n1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1Cl 904766 OHSAXWAMWRUTOV-UHFFFAOYSA-N 495.004 5.629 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(N)ccc3C)nnc2-c2ccc(Cl)cc2)cc1 930576 ZDVLQBVXDWFUHN-UHFFFAOYSA-N 463.994 5.518 0 40 JKAB COc1cccc(OC)c1C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 940263 WNJFLXMIVATNBH-UHFFFAOYSA-N 497.297 5.584 0 40 JKAB CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2CCCCC2)[C@H]1c1ccccc1 1107391 OMKFIWWDQJFIGR-JOCHJYFZSA-N 450.633 5.227 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2ccc(Cl)cc2)N2CCOCC2)cc1 1236155 XYRXJNYRTFEXPF-HSZRJFAPSA-N 471.022 5.701 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SCC(=O)Nc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 1246863 QPIXSFLFHCFDEL-AREMUKBSSA-N 491.638 5.419 0 40 JKAB CSc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 1413588 GWQHJLJXVWFMAX-YJBOKZPZSA-N 466.916 6.171 0 40 JKAB Cc1cccc(COc2cc(OCc3cccc(C)c3)c3c(-c4ccccc4)cc(=O)oc3c2)c1 1797484 AZIQMEGOQJBVOL-UHFFFAOYSA-N 462.545 7.235 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(Cl)cc4)c3)nc2c1 1858878 VCIVOCVWFKULEP-CQSZACIVSA-N 498.435 7.442 0 40 JKAB CCCCCCOC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 2068364 ULIVWRVZDBVFDK-PAIGMYNKSA-N 479.576 5.820 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3ccccc3F)c(Br)c2)cc1 2093972 RRJCCAVFBZWOPB-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB COc1cc(-c2nc3sc(-c4cc(OC)c(OC)c(OC)c4)nc3s2)cc(OC)c1OC 2163337 HTONFCAUBZENBY-UHFFFAOYSA-N 474.560 5.138 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)C2=NC3=C(CCc4ccccc43)[C@@H](c3cccs3)N12 2181255 ZUFWWKPPPLXNFT-QHCPKHFHSA-N 454.555 5.215 0 40 JKAB Nn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)c(Cl)c1 2184097 TUVCFSAPHAIJLT-UHFFFAOYSA-N 463.177 5.003 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=S)Nc2cccc(C)c2)CCCC3)cc1 2192568 PRIDIARWFQDKOL-UHFFFAOYSA-N 491.660 7.516 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccc(Br)cc4)n12)CCC3 2213741 BMHFZUSIXKPYNI-UHFFFAOYSA-N 463.451 5.604 0 40 JKAB O=c1/c(=C/c2cccs2)sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 2368706 DLEGXKBFFDSDFL-LJJBLSSYSA-N 461.011 5.034 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1OC 2422504 RGAWGJPETQDREB-LJQANCHMSA-N 482.945 5.287 0 40 JKAB Brc1ccc(Br)c(-c2c(Br)cccc2Br)c1 2521648 IMEYSCIEAFLSQJ-UHFFFAOYSA-N 469.796 6.404 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)ccc21 2623846 DWWDYFWUWNEJTL-HNNXBMFYSA-N 485.367 6.070 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(C)n1C[C@@H]1CCCO1 2658608 NVRPGNHSVQYPEY-FQEVSTJZSA-N 462.575 5.100 0 40 JKAB O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccco2)oc1SCc1ccc(F)cc1 2721875 RUKXUJTWMUFJHS-UHFFFAOYSA-N 494.363 5.961 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2cc(C)ccc2C)c1 3247446 RFZFGEMKMVWPRS-UHFFFAOYSA-N 490.547 5.773 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2ccccc2F)c2ccccc2)sc2c1CC[C@H](C)C2 3282302 SKEMLJVGPYWMSW-QMHKHESXSA-N 495.572 5.726 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)nnc2-c2cccc(C)c2)cc1 3303881 LNMOSJPRMDYDRX-DWACAAAGSA-N 490.673 5.771 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl 3310038 FBSCEKOYLAJNHX-UHFFFAOYSA-N 464.732 6.021 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1sc2cc(F)ccc2c1Cl 3314355 IKZVFZZLWPCFPO-UHFFFAOYSA-N 478.973 5.580 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(SCc3ccco3)c2c1C 3391690 RGEBZBWQHDAQOP-UHFFFAOYSA-N 456.614 6.354 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N(C(=O)Oc2ccccc2)c2ccc3oc(=O)sc3c2)cc1 3654083 GIYFPJHITASMIR-UHFFFAOYSA-N 469.540 5.372 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1 3655449 LHWLWMWLUWLYPY-UHFFFAOYSA-N 478.342 6.466 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 3655676 PKNPZXZGNZRXFK-AREMUKBSSA-N 492.616 5.094 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)c1ccc(F)cc1 3669746 DGDPEENIUDSMPA-UHFFFAOYSA-N 456.951 6.316 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)CC1 4122817 MWZRHVSAGONHQF-LICLKQGHSA-N 467.613 5.733 0 40 JKAB O=C(NCc1ccccc1)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl 4181742 UDGAIOWZWMFWRF-UHFFFAOYSA-N 465.262 5.652 0 40 JKAB CC(C)(CCC(C)(C)NC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)C12CC3CC(CC(C3)C1)C2 5463517 BGRHYSQUOGYQBE-UHFFFAOYSA-N 468.726 5.989 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 6301412 HSVGMFPVZXYCCH-FQEVSTJZSA-N 473.617 5.922 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)c1 8673907 DFTUVZXTEKLVBN-UHFFFAOYSA-N 461.612 5.907 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2C)CC1=O 8755347 VFTUQKWIPOKHID-QHCPKHFHSA-N 453.586 5.897 0 40 JKAB Cc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c(C)c1 8755841 NVZCVCUYDQIZDU-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1 8832548 SQWNYQMXSPAEJX-UHFFFAOYSA-N 458.345 5.174 0 40 JKAB COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1OC 8832747 UISHVFHJPNLNKK-UHFFFAOYSA-N 489.597 5.440 0 40 JKAB O=C(Nc1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CCC[C@H]21)c1cc(F)c(F)cc1Cl 8846790 QYHFVNQQKSHJPJ-NXHTTZLHSA-N 473.350 7.574 0 40 JKAB COc1ccccc1-c1nnc(SCc2cc(Cl)cc3c2OCOC3)n1CCc1ccccc1 8879267 OFKTXMRLKNKRAI-UHFFFAOYSA-N 494.016 6.009 0 40 JKAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1 8922753 URDBCHRFWXWZRM-DEOSSOPVSA-N 456.325 5.009 0 40 JKAB CC(C)NC(=O)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)N(C)C(=O)c1ccccc1 8926196 DBZRZBFCSUEPQN-RCCKNPSSSA-N 467.363 5.347 0 40 JKAB O=C(OCc1ccc(I)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 8970285 STBVHJUIHKNVED-UHFFFAOYSA-N 499.735 6.517 0 40 JKAB CCCCc1nc2oc(C(=O)c3ccc(Br)cc3)c(N)c2c2c1COC(C)(C)C2 9009353 UWYWTQIILHOQQB-UHFFFAOYSA-N 457.368 5.597 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C)c1ccc(F)cc1 9053615 YZBYTNCSCMRWOZ-LLGFUMIMSA-N 453.587 5.200 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)/C=C/c3cccs3)s2)cc1 9062334 UAGHVMQCWNJULF-OUKQBFOZSA-N 462.556 5.179 0 40 JKAB CC(C)CCSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCC1)Cc1ccccc1-2 9076173 XVOVQQCBVSSIAC-UHFFFAOYSA-N 458.671 6.659 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1 9226642 BXGYXAGLQPZDSK-UHFFFAOYSA-N 466.379 6.197 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)c1 9238127 OKFZMDLDWUHQIW-YADHBBJMSA-N 476.005 5.613 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2ccc(Cl)cc2)c(C)c1 9250062 KHNOLQWQQWBWIY-UHFFFAOYSA-N 453.995 5.952 0 40 JKAB Cc1ccc(NC(=O)CSc2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)cc1 9292230 UCYJKFPYGADRNS-UHFFFAOYSA-N 492.648 6.643 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1nc(-c2ccccc2)cs1 9305104 GBOVWRZKGQTTNP-UHFFFAOYSA-N 458.952 5.156 0 40 JKAB CC(C)Oc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9333923 HEJXLZCSBLFZDX-UKILVPOCSA-N 463.375 6.479 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@H]1c1cccc(F)c1 9345420 MAFYEFGSIFUXSD-RPBOFIJWSA-N 470.573 6.316 0 40 JKAB Cc1cc(=O)oc2cc(OC/C=C3\Oc4c(Cl)cc(Cl)cc4[C@H]3N3CCCCC3)ccc12 9348937 QCWOXBCCTOTUSS-UINVEDHZSA-N 472.368 6.291 0 40 JKAB Cc1cc(Br)ccc1N[C@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1cccs1 9371674 NMGJYYJIIJAMHT-LJQANCHMSA-N 486.387 5.299 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccc(C(C)C)cc1)N(C(=O)c1ccccc1F)CC2 9391340 YABMIPZTCCEAKU-VWLOTQADSA-N 463.549 5.785 0 40 JKAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@@H]3c1ccc(Cl)c(Cl)c1 9430200 LVMIQXBVSAZLJW-QGZVFWFLSA-N 459.310 5.315 0 40 JKAB CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(C)cc3)oc3ccccc23)n1 9431780 LPQXLYFJLKJZTD-UHFFFAOYSA-N 451.935 5.780 0 40 JKAB CCOc1ccc(C(=O)Nc2c(C(=O)Nc3ccc(OC(F)(F)F)cc3)oc3ccccc23)cc1 9518360 QJEJCAHKLJKSRX-UHFFFAOYSA-N 484.430 6.235 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccc(Cl)cc1 9539555 VGSVAYRSSLWRDG-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)c1 9578139 ONHYODNCXZCFOL-UHFFFAOYSA-N 464.591 6.062 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)Nc1ccnn1C1CCCC1 9713494 QDWQWKUTLLIWDX-UHFFFAOYSA-N 490.608 5.369 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)c1 9750126 CRZBMALBDFXKDH-UHFFFAOYSA-N 475.595 5.546 0 40 JKAB CC[C@@H]1CCCCN1C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccc(F)cc3)c12 9969308 BIDWOLCKGDDJRS-GOSISDBHSA-N 481.618 5.642 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)c4cccs4)c2)N3)C1 10059386 FDDMYCXDQSQZME-QVKFZJNVSA-N 466.628 6.609 0 40 JKAB Cc1ccc2nc(COc3ccc(C(=O)N[C@@H](c4ccc(Cl)cc4)c4nccn4C)cc3)cn2c1 10393130 XDBRWWIGRAOQRI-VWLOTQADSA-N 485.975 5.128 0 40 JKAB Cc1nn2c(SCc3ccc(Cl)cc3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 10493513 CUPWZFJAQMKGPC-UHFFFAOYSA-N 456.442 7.601 0 40 JKAB COc1ccccc1-c1cncnc1-c1ccc(OCc2c(Cl)cccc2Cl)cc1O 11866345 PANZOGAZCLWQSL-UHFFFAOYSA-N 453.325 6.411 0 40 JKAB biogenic COc1ccc([C@@H]2Cc3cc(C(=O)Nc4ccc(Br)cc4)ccc3C(=O)O2)cc1 12274748 RUMMSFULGDIGFF-NRFANRHFSA-N 452.304 5.164 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(c2cccc(Cl)c2)CC1 12323185 QXBONRVKVSCKDP-AREMUKBSSA-N 475.976 5.348 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)NCc2cccs2)cc1 12415424 VYABYFMBDRMLPY-UHFFFAOYSA-N 482.652 5.540 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(Cl)cc2Cl)C1=O 12464702 FXEYZRCKPRRXPQ-XKZIYDEJSA-N 472.393 7.172 0 40 JKAB COc1cccc(-n2c(-c3ccccc3)cnc2S[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)c1 12535600 YFPVGVYEMBXCOU-SFHVURJKSA-N 461.591 5.018 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1 12624435 XSGAZVNDFKYZIA-CQSZACIVSA-N 453.926 5.298 0 40 JKAB Cc1cc(Br)ccc1SCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12635715 AYICANCAKUHPJV-UHFFFAOYSA-N 495.486 5.783 0 40 JKAB COc1ccc(CN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)[C@H](C)Cc2cccs2)cc1 12779103 LKCXGKLMBDIJGO-QGZVFWFLSA-N 496.633 5.633 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)Cc1sc(C)nc1-c1ccc(F)cc1 12861939 SBYZGCRTMMPGGA-UHFFFAOYSA-N 459.974 5.249 0 40 JKAB Cc1cc(C)c(S(=O)(=O)n2ccc(-c3ccccc3OCc3ccc(F)cc3)n2)c(C)c1 12953881 VFVDLCAKQZCACB-UHFFFAOYSA-N 450.535 5.430 0 40 JKAB Cc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCCCC1 12982447 OSJUZWMMBPKABN-UHFFFAOYSA-N 476.642 5.055 0 40 JKAB Cc1cc(C)cc(-c2nnc(SCC(=O)N[C@H](c3ccc4c(c3)OCCCO4)C(C)C)o2)c1 13120754 UFRTUXMKRVRFSH-QHCPKHFHSA-N 467.591 5.120 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(Cc2ccccc2)n1C)c1ccccc1 13163854 RZAFFWGASAHBSA-DEOSSOPVSA-N 458.587 5.195 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cc1cccs1 13496524 PMVMJJHFMBHALM-RUZDIDTESA-N 478.614 5.578 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccc(C)cc2)cc1 13496561 WOCUBUDCCVEALA-LJAQVGFWSA-N 498.648 5.694 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500822 PNQXYXWDXMVOLI-HHHXNRCGSA-N 498.675 6.099 0 40 JKAB CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 13552600 QIDNGTGUAXOPHK-ATIYNZHBSA-N 499.394 6.652 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N(c3cc(C)ccc3C)S(C)(=O)=O)ccc21 13679045 MKUDVPWWLPTBCX-IBGZPJMESA-N 463.603 5.224 0 40 JKAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)[C@@H]1COc2ccc(Cl)cc2C1 13988271 WUMJQHMSGCBSOV-QFIPXVFZSA-N 457.961 5.119 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14244645 PGAZZGRHBWTONC-MRXNPFEDSA-N 495.699 5.373 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 14272005 YIRWDZRPGYUZHB-UHFFFAOYSA-N 457.382 7.066 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1 14273378 HWXWFLSPAMSNOA-UHFFFAOYSA-N 468.384 5.517 0 40 JKAB CCc1ccc(C(=O)COC(=O)c2ccc(C)c(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1 16161505 QGIDKQKYMYWMRP-UHFFFAOYSA-N 492.531 5.254 0 40 JKAB COc1ccc(CCNCc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1OC 16227414 BQWUQJZAOOZVFF-UHFFFAOYSA-N 480.819 6.575 0 40 JKAB Cc1c(NC(=O)Nc2cccc3ccccc23)cccc1NC(=O)Nc1cccc2ccccc12 16250092 NPPREHYQPRFAMZ-UHFFFAOYSA-N 460.537 7.589 0 40 JKAB O=C(c1cc2ccccc2o1)N(C(=O)c1cc2ccccc2o1)c1cccc(Cl)c1N1CCCCC1 16525710 JMSRDTYNYQKDKS-UHFFFAOYSA-N 498.966 7.310 0 40 JKAB CC(=O)[C@@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16757984 JPELWMQHIDGYQC-OAHLLOKOSA-N 452.377 5.920 0 40 JKAB COc1ccc(NC(=O)Cn2nc(CNc3ccc(Cl)cc3)n(-c3ccccc3C)c2=S)cc1 16769327 VHEVEUVSPQYDGY-UHFFFAOYSA-N 494.020 5.625 0 40 JKAB Cc1ccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)n(-c3ccccc3)c2=S)c(C)c1 16769616 VQOBTTGVUKKNCE-UHFFFAOYSA-N 493.430 6.088 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(Cl)c(C)c3)CC2=O)c1 16902474 INWLGAILIJSKCW-LJQANCHMSA-N 475.976 5.606 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3CCCC[C@H]3CC)nc3c([nH]c4ccccc43)c2=O)cc1 17269405 NJNJMJNSNUMQBI-GOSISDBHSA-N 490.629 5.149 0 40 JKAB Cc1cccc(OC(=O)C2CCC(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)CC2)c1 17988466 WGTNOHNWRXCUPX-LDKCJQNGSA-N 491.587 5.351 0 40 JKAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1nnc(COc2ccccc2)s1 18195184 HLSBBONPUIGRPK-UHFFFAOYSA-N 461.330 5.640 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 19972847 HYZUICPJBMORQD-SANMLTNESA-N 496.615 5.353 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2C(C)C)c(C)c1 20004824 UZGJBHHGVVDRNJ-RUZDIDTESA-N 478.658 5.572 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20048346 YXSVRUAVDOOZCO-HSZRJFAPSA-N 471.022 5.420 0 40 JKAB C[C@@H](CCc1ccccc1)Nc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20100282 MPLVQQQTKLUWKS-SFHVURJKSA-N 487.673 6.124 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 20105368 KJLUAOUGGOAASZ-QFIPXVFZSA-N 472.994 5.554 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 20144812 YRLIVDOZGJCGDH-UHFFFAOYSA-N 460.324 5.006 0 40 JKAB COc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 20484972 NVQSNUTWOAKNDR-AREMUKBSSA-N 480.630 5.103 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)CC2)cc1 20529095 ABFKGOLGMUEZEC-UHFFFAOYSA-N 489.619 6.131 0 40 JKAB O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccc(Br)s1 21034475 QGPUSFBQBKVASI-UHFFFAOYSA-N 483.409 5.162 0 40 JKAB COc1cc(-c2nnc(SCc3nc4ccccc4c(C)c3Cl)o2)cc(OC)c1OC 21205050 QNKDPVOUAMSYRS-UHFFFAOYSA-N 457.939 5.565 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)N[C@H]1CCCc2ccccc21 22308145 BPVGCEKQAKERES-QHCPKHFHSA-N 489.424 5.383 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1 22510964 ZATRBOLLZONEPB-UHFFFAOYSA-N 497.620 5.611 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)cc(-c2nc3ccccc3s2)c1O 22569409 GZDWGRLKUYKQQL-UHFFFAOYSA-N 461.612 6.228 0 40 JKAB C[C@H](NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 22606144 OTGJAQMHCASRPG-CVEARBPZSA-N 472.969 5.110 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc4c5c(cccc35)CC4)o2)cc1Cl 22708899 AVVPUOICITZFEJ-SDNWHVSQSA-N 472.997 6.687 0 40 JKAB C[C@H](NC(=S)Nc1ccc(Cl)cc1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182562 LKJLMICAFMPHBE-GAJHUEQPSA-N 489.085 5.779 0 40 JKAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N[C@H](Cc1ccccc1)c1ccccc1 24863984 NURKROOPLPJKAO-HSZRJFAPSA-N 493.032 5.240 0 40 JKAB CCOc1ccccc1[C@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)/C=C/c1ccc(OC)c(OC)c1 26772180 PWBHLTXQQFXZOH-WMAXOOSGSA-N 465.590 5.011 0 40 JKAB biogenic Cc1ccc(/C=C/C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 27020326 ZVXWLTJDYCBYAK-YYVWFHOOSA-N 494.378 5.698 0 40 JKAB COc1ccc(NC(=O)c2c(-c3ccc(F)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 27299788 SFQRYHJKPGJVMJ-UHFFFAOYSA-N 479.555 6.811 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc(C)c(C)c2)on1 27582367 QTGZSDVJXVDRED-UHFFFAOYSA-N 460.555 6.424 0 40 JKAB CC(C)(C)c1ccc([C@@H](CNC(=O)c2sc3ccccc3c2Cl)N2CCOCC2)cc1 28292491 PHFDSMBYYLDUEP-HXUWFJFHSA-N 457.039 5.656 0 40 JKAB CN1CCN(C(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)[C@H](c2ccccc2)C1 30030636 VJQXQHZUYCCOHJ-VWLOTQADSA-N 451.570 5.457 0 40 JKAB CC(=O)NC(Sc1ccc(C)cc1)=C(Sc1ccc(C)cc1)Sc1ccc(C)cc1 32617749 MSHRLLQMAMAVFK-UHFFFAOYSA-N 451.682 7.551 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1ccc(Cl)cc1Cl 32692237 LQGQITRQNPOZBF-UHFFFAOYSA-N 466.393 6.848 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4ccc(OC)cc4)oc3C)nc3ccccc3c2=O)cc1 32984734 GEYGLJWZVWMBRI-UHFFFAOYSA-N 499.592 6.049 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)o2)c1 33635363 WVRMFHHWHHNDFL-RWPZCVJISA-N 469.884 5.557 0 40 JKAB O=C(O)c1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccccc4Cl)C3=O)c3ccccc32)o1 35044107 UKXAJQIJKNHBEY-JJFYIABZSA-N 492.940 5.871 0 40 JKAB C[C@H]1CCc2c(c(-c3cccc(OCc4ccc(F)cc4)c3)nc3c(-c4ccc(Cl)cc4)cnn23)C1 35326054 LZJBAROJMJDEKU-IBGZPJMESA-N 498.001 7.560 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc(CN2CCCCC2)cc1 37021514 CQDBNSQPANSUED-UHFFFAOYSA-N 484.021 5.379 0 40 JKAB CCOc1ccc(-c2nc(C(=O)N3CCN(C(=O)Nc4ccc(C)c(Cl)c4)CC3)cs2)cc1 40139389 ADOFZHDDXPWZNX-UHFFFAOYSA-N 485.009 5.161 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2nc(S[C@@H](C)C(=O)Nc3cccc(C)c3C)cc(C)c2c1 44803190 RCRFVMCXQZYRIP-IBGZPJMESA-N 485.675 5.310 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3c(Cl)cccc3Cl)c(Cl)c2)cc1 44846643 AJGNIJDRQJXGES-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB Cc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(C)c(C)c4)cc3)cn2)c(C)c1 49422000 GTOHVNMOQSNKQK-UHFFFAOYSA-N 452.558 5.670 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)CC1 57316873 DXECTSOYRBZRFC-UHFFFAOYSA-N 490.456 6.155 0 40 JKAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)c1ccccc1 57472607 OQUFRHHLQONARA-UHFFFAOYSA-N 463.990 5.243 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57641994 XBNNDNIGELJKQY-XMMPIXPASA-N 490.627 5.569 0 40 JKAB Cc1cc(C)c(NC(=O)CCCS(=O)(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)c(C)c1 58046033 SFIKGZVSBZTDTJ-UHFFFAOYSA-N 471.569 5.813 0 40 JKAB CC(C)NC(=O)NCc1ccc(C(=O)Nc2ccc(N[C@@H](C)c3ccccc3)c(Cl)c2)cc1 58161557 IYOYNMNZBICRPY-SFHVURJKSA-N 464.997 5.973 0 40 JKAB COC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 59227813 DGUSCWOBCHGNMP-XMMPIXPASA-N 495.000 5.031 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1c(F)cccc1Cl 65002635 KIQYYQYFCNFLBO-UHFFFAOYSA-N 470.953 5.911 0 40 JKAB CC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNc3ccc(N4CCOCC4)cc3)cc12 72336308 VKQVNQVPJVKZGI-UHFFFAOYSA-N 492.023 5.113 0 40 JKAB CC(C)C[C@@H](NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1nc2ccccc2[nH]1 89821029 KSHAXHMTHWVVTN-IEBWSBKVSA-N 476.524 5.288 0 40 JKAB O=c1[nH]c2c(s1)[C@@H](c1ccc(-c3cc(Cl)ccc3Cl)o1)[C@H]1[C@@H]3CC[C@H](C3)[C@H]1S2 100879271 BTCQDSXCVJQHHZ-WIJQVNGJSA-N 450.412 6.656 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)CC(C)C)[C@H](c4ccc(F)cc4)C3=C(O)C2)cc1 101439122 CSXQOSJXANIMDW-JPZYQRIQSA-N 498.598 7.431 0 40 JKAB COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@H]1C[C@@H]2CN(C)C[C@@H]2C1 101781468 HVXKQKFEHMGHSL-QDMKHBRRSA-N 491.394 5.795 0 40 JKAB in-vitro CC(C)CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(Cl)c(Cl)c1 101998935 PUNIBOPTBSWPQG-VWLOTQADSA-N 471.428 7.832 0 40 JKAB Cc1sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)c(C(=O)NCc2ccco2)c1-c1ccccc1 102350941 RFJLOACBINKFCY-GPHNJDIKSA-N 490.581 5.098 0 40 JKAB COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C2CC2)cc(OC)c1OC 102702554 RFIVAWVKAZXJHZ-VWLOTQADSA-N 476.573 5.915 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccc(Cl)cc3)[C@@H](c3cccs3)C2=C(O)C1 104172383 DILNENVYPCCYQE-SANMLTNESA-N 477.029 7.437 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc(Cl)c1OC 106700283 DZLPTQRBNNZRLV-APSNUPSMSA-N 458.750 5.901 0 40 JKAB Clc1cccc(COc2ccc(Br)cc2CNc2ccc(Cl)c(Cl)c2)c1 107037770 GLZDFDKCYQWGAY-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](OC(C)=O)C[C@]12O 118935241 KKZZRXPTKPNXLC-XDVQXUJJSA-N 476.742 6.779 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 205759633 SWSQZGGQSWJBKN-DJKKODMXSA-N 480.369 5.560 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222612316 UGTNQWMVXFHWKF-GJZUVCINSA-N 499.655 5.345 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222780221 CPNXFFPOHBEUGZ-MHZLTWQESA-N 490.619 5.234 0 40 JKAB C[C@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222878146 XTTXFNWIWJUXDK-LJQANCHMSA-N 472.988 5.282 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccc2sncc2c1 222894309 DHMDKWOZYMEKGS-UHFFFAOYSA-N 477.611 5.009 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 223406409 UAWLBZIMCDNRCF-VAVYLYDRSA-N 470.657 5.709 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 223407027 WENHMVJCQMNPCY-XMMPIXPASA-N 487.402 5.451 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1C 223407480 YHZHSVSJMWQWGM-OAQYLSRUSA-N 485.049 5.646 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 223411289 IPNBWFLDTPYFAD-GOSISDBHSA-N 487.427 5.859 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 223448922 SUUXDFXJECRXBM-HXUWFJFHSA-N 451.394 5.094 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)c2)cc1 223462892 TWRQIHXKTVXBRT-LJQANCHMSA-N 471.022 5.865 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n(-c2ccccc2)c1C 223518175 OOPONVFSCBKDQC-CLJLJLNGSA-N 453.615 5.365 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 223540389 OWNYEFGFOMNJKC-QFIPXVFZSA-N 463.449 5.875 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223794042 JQMBXGVDLFORBB-SVBPBHIXSA-N 474.674 6.581 0 40 JKAB CN(c1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 223919559 RLUSQWONNGZMHI-UHFFFAOYSA-N 492.000 5.403 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1 224123721 RSXMIEQVZDQLGU-OAHLLOKOSA-N 497.886 5.527 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 224158528 KLKVINLIBWRXNO-VWLOTQADSA-N 460.643 5.334 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 224349514 MAWARXRBAQCRPO-RPBOFIJWSA-N 494.447 7.388 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 224366692 SJJJJXVZFIESQO-AREMUKBSSA-N 496.623 5.364 0 40 JKAB Cc1ccccc1[C@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccccc1 224592377 XSLZVTOZCFVYMQ-AREMUKBSSA-N 485.049 5.409 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1CSc1ccc(C)cc1 224666434 LBSBBIGLPUXGRS-UHFFFAOYSA-N 481.061 6.302 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 224700517 WCMKUKSSKACQJL-INIZCTEOSA-N 497.463 5.842 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)c1 224850480 IXKYHMVNYBKNAN-DQEYMECFSA-N 489.622 6.020 0 40 JKAB COCc1cccc(NC(=O)CCCN(c2ccccc2Sc2ccccc2)S(C)(=O)=O)c1 224876797 BRTPLWXLWXAHNK-UHFFFAOYSA-N 484.643 5.169 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 224876871 NBASVSMLWGNFNI-NRFANRHFSA-N 453.385 5.255 0 40 JKAB COc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224877205 OLEHWZKMLIFQGJ-KRWDZBQOSA-N 493.431 5.247 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1Cl 224948528 NXYWTBVDUAVZOV-MSOLQXFVSA-N 480.840 5.745 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224954280 NBTAPHMNQVCOPO-QGZVFWFLSA-N 477.432 5.411 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 225088122 UTLQEGHGFSIWGI-SANMLTNESA-N 485.068 6.064 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225335200 ABMDGEWSIOQSDZ-SJORKVTESA-N 499.866 5.974 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225336124 WKMBQHTXOJKYQP-ZWKOTPCHSA-N 479.448 5.828 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c1 225351791 OFLXOSVPGMKNBK-SXOMAYOGSA-N 484.625 5.845 0 40 JKAB O=C(CCc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 225352782 SORCVLZJBRUXOC-UHFFFAOYSA-N 455.407 5.129 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1C(C)C 225367692 SRTJSTKLNDZNNM-RRPNLBNLSA-N 474.674 6.579 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 225542110 DEKCKXWKDOZOFE-HKBQPEDESA-N 490.647 5.903 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCC[C@@H]3c3ncc(Cc4ccccc4Cl)o3)on2)c1 257212702 CEPJOCIHTCVZLC-JOCHJYFZSA-N 463.921 5.560 0 40 JKAB COc1cccc(Cc2cncc(C(=O)N3CCCC[C@H]3c3ncc(Cc4ccccc4)o3)c2)c1 257229288 FXMNLLCZVHVWPB-MHZLTWQESA-N 467.569 5.627 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CCO)Cc4ccccc4)ccc3O2)cc1 257242532 ICZHBIZTZYECMG-SSEXGKCCSA-N 457.614 5.310 0 40 JKAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc2ccccc2o1 257252206 JTXWVBLFZOPKQI-UUHOWJAFSA-N 456.586 5.438 0 40 JKAB O=C(c1ccccc1Cn1ccnc1)N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1 257317888 VLPDYRKLNXXSGV-QHCPKHFHSA-N 454.549 5.076 0 40 JKAB CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1Cc1nccc2cc(OC)c(OC)cc12 257480495 MBYXEBXZARTUSS-JYMRHQFYSA-N 476.617 5.457 0 40 JKAB biogenic,in-vitro COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCCCC1)c1cccc(C(F)(F)F)c1 408586761 BRAAFFMSAKHPDU-UHFFFAOYSA-N 498.567 5.057 0 40 JKAB Cc1cc(S(=O)(=O)N[C@H](C)CCc2ccccc2)ccc1NC(=O)c1ccc(Cl)cc1 408606316 LMUYYHPKVAAMOX-GOSISDBHSA-N 456.995 5.200 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1cccc(Cl)c1Cl)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408658669 OHYIUMLXNHYGBP-UOYQGRGCSA-N 489.185 6.091 0 40 JKAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)ccc21 408677539 CCGSZEYVZAZNOX-UHFFFAOYSA-N 458.539 5.342 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(Cl)cc3)n2)cc1 408693766 DDOSIROJPKSQPB-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nn2-c2cccc(C)c2)c1 408697270 IIQXIDWAZYILQH-UHFFFAOYSA-N 490.357 5.353 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cc(Cl)ccc3C)nn2-c2ccc(Br)cc2)cc1 408697598 IJIFXVPFVWDFIA-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(CC)C(=O)[C@@]2(CC)C(c2ccccc2)=C1c1ccccc1 408720738 XTOXATQOHXDWDS-JMJJJEBOSA-N 489.615 6.355 0 40 JKAB CCCCCCC1=NN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)[C@](O)(C(F)(F)F)C1 408953116 LNYCZFHBZIHZAX-KZULUSFZSA-N 455.304 5.570 0 40 JKAB CCCCSC1=NC(C)=C(C(=O)Nc2ccccc2)[C@H](c2cc(OC)c(OC)c(OC)c2)N1 408990583 OELSELUFGOOYNF-QFIPXVFZSA-N 469.607 5.159 0 40 JKAB Cc1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409055786 PZUGGFVINYYOQW-UHFFFAOYSA-N 491.440 5.118 0 40 JKAB O=C(O)c1ccc(COc2ccccc2/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1 409062437 UWEQPJOKYBFUEU-BKUYFWCQSA-N 465.914 5.858 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O 409062660 YOBLBGINCAVCDH-WQRHYEAKSA-N 454.350 6.548 0 40 JKAB Cc1cccc(NCc2cc(Br)cc(Br)c2OCc2cccc(Cl)c2)c1 409117066 KNNDMIBLOUSEHH-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c1OCc1cccc(C(=O)O)c1 409130056 VVMXBOHGVZARET-HYARGMPZSA-N 481.570 5.589 0 40 JKAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2C)c1 409133104 ZNIAOCWMVWOXLI-FQEVSTJZSA-N 497.709 5.201 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1F 409139422 DLGNJJMRRHWZIC-HSZRJFAPSA-N 469.509 5.359 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409147538 MQRYCSPSCCDHKM-DEOSSOPVSA-N 493.677 5.588 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C)cc1 409161273 MBAPCBFMXBRQQP-VWLOTQADSA-N 479.573 5.919 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1O[C@H](C)CC 409164941 PZLYDSJRXHLUAU-SDLXJUDFSA-N 482.602 5.554 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)c1 409165644 AINXJHBSYLTBAK-UHFFFAOYSA-N 459.015 5.519 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409168391 QXDHSRZCTIQNOK-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccc(C)c(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c2)cc1C 409181121 WWWFIMJJTKIWBL-UHFFFAOYSA-N 496.346 5.759 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2cccc(F)c2)C1=O)Nc1ccccc1Cl 409221441 QIXXXEMHJCKTCQ-LPYMAVHISA-N 496.947 5.733 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C1=O 409242642 XIQNENAMHHANPX-UDWIEESQSA-N 466.386 6.417 0 40 JKAB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)OCC(C)C)C1=O 409356443 GTCQQTLQBUGOFZ-AUEPDCJTSA-N 483.630 5.399 0 40 JKAB O=C(Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3)Nc1cccc(Br)c1 409369161 GAMYWENCNWLZMT-UHFFFAOYSA-N 494.414 5.405 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 409371628 XNUDBXHVWAOROS-OAQYLSRUSA-N 475.397 6.340 0 40 JKAB CCCOc1cc(Cl)ccc1-c1ccc(C(=O)O)c(COc2ccc(Oc3ccccc3)cc2)n1 585266029 ZPIWFJFPZHIECV-UHFFFAOYSA-N 489.955 7.260 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2Cl)CO[C@H]1c1cccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)c1 585294858 KVSKMSLHZWRWKU-WSNHOLPOSA-N 484.080 7.026 0 40 JKAB CC(=O)N1CCCCCCCN(CC(=O)N2CCC(Cc3ccccc3)CC2)Cc2ccccc21 643576105 WDQUOCKHFWKOFE-UHFFFAOYSA-N 475.677 5.287 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2c(C)cccc2C)n1-c1ccccc1 648857 MNVTYCVJHOIUDE-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB CSc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 659130 APSXEALPWLXONI-KUHUBIRLSA-N 476.480 5.246 0 40 JKAB COc1ccccc1NC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 666527 AUHISYBVRAQGIT-UHFFFAOYSA-N 491.267 5.439 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc5ccccc45)cc3s2)cc1 707638 MQOIMLDTVVIFFI-UHFFFAOYSA-N 499.617 6.441 0 40 JKAB O=C(c1cc2cc(Br)ccc2oc1=O)N1CCS[C@@H]1c1ccc(Cl)cc1 713666 CJKHYLQLRFABNN-GOSISDBHSA-N 450.741 5.097 0 40 JKAB CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)Nc1cccc2ccccc12 797569 SGAHZDMHOQPWNE-MRXNPFEDSA-N 466.010 5.836 0 40 JKAB C[C@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845218 BOLKGMSBCPCSIA-LBPRGKRZSA-N 467.289 5.192 0 40 JKAB COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5cccc(OC)c5)CC4)n3n2)c1 1341412 NZODRDVSJRCPGL-UHFFFAOYSA-N 491.595 5.407 0 40 JKAB Cc1sc(NC(=O)c2ccncc2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1F 1354548 TXWILUBGYFYYET-UHFFFAOYSA-N 458.518 5.108 0 40 JKAB COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3sc4ccccc4c3Cl)c(=O)[nH]c2c1 1366648 YITLTDMANNUKJO-SFHVURJKSA-N 482.989 5.226 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nc(C(C)C)nc3sc4c(c23)CC[C@@H](C)C4)cc1 1375698 DEWGMVTUNBVLLT-CQSZACIVSA-N 453.633 5.873 0 40 JKAB O=C(COC(=O)c1ccc(-c2cccc(C(=O)OCC(=O)c3ccccc3)c2)cc1)c1ccccc1 1866376 NVCBSRIJDFFRGI-UHFFFAOYSA-N 478.500 5.433 0 40 JKAB Cc1ccc(NC2=C(Sc3ccc(Cl)cc3)C(=O)N(Cc3ccccc3)C2=O)cc1Cl 1907368 FYPWUDQVQCZHHC-UHFFFAOYSA-N 469.393 6.287 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)COc1cc(C)ccc1C(C)C 1944067 ONOXQEKNSYWCJH-UHFFFAOYSA-N 455.551 6.180 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 2056858 WNWZGAWJSPRCFE-UHFFFAOYSA-N 465.347 6.689 0 40 JKAB Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)N32)cc1 2108993 UIZUGQIELHSVQP-XCZPVHLTSA-N 457.533 6.112 0 40 JKAB biogenic CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(SCc5ccc(F)cc5)ncnc4c23)CO1 2249783 XWSOMVSAFICIEI-UHFFFAOYSA-N 477.586 6.782 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2 2272643 ASDNOEJBJPTIIZ-UHFFFAOYSA-N 458.671 6.999 0 40 JKAB COC(=O)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 2353784 TZCQXWBIGJCBDU-HSZRJFAPSA-N 496.544 5.556 0 40 JKAB CC(=O)N(CC[C@H](c1ccc(F)cc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC(C)C)cc1 2454334 LFWYSLXSSDCMAU-SSEXGKCCSA-N 477.620 6.971 0 40 JKAB COc1cc(OC)c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2)c(OC)c1 2624338 WMMIZCKTMLXSTP-UHFFFAOYSA-N 496.972 5.040 0 40 JKAB CC[C@@H](C)n1c(SCCOc2ccc(Br)cc2)nc2sc3c(c2c1=O)CCCC3 2630172 FNUMBQOWVNLSFG-CQSZACIVSA-N 493.492 6.241 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C(C)(C)C)cc3)nnc2-c2cccc(C)c2)cc1 2651121 MVIQBNCMTBUXGJ-NRFANRHFSA-N 484.669 6.968 0 40 JKAB O=C(Cc1ccccc1)N[C@H](Oc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3018963 SMLCEWYGNJAAQA-OAHLLOKOSA-N 461.987 6.081 0 40 JKAB CN(C)c1nn(C(=O)Nc2ccc(Cl)cc2Cl)cc1-c1ccc(Oc2ccccc2)cc1 3128498 SFIHOBVMRSDOPO-UHFFFAOYSA-N 467.356 6.795 0 40 JKAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1c(Cl)cc(Cl)cc1Cl 3217037 NAFFELFFQQVAJM-UHFFFAOYSA-N 475.715 6.251 0 40 JKAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)Nc1ccccc1Cl 3229378 GBPSQIHEECAMSZ-OAQYLSRUSA-N 478.961 5.164 0 40 JKAB COc1cc2c(cc1NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1)oc1ccccc12 3242853 XLXXBYDTPXWXPE-UHFFFAOYSA-N 484.464 5.235 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)c1ccccc1 3262136 JAGHUMSYVHUBGX-RUYOUXBXSA-N 489.618 6.590 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1C 3439825 XOTVQBUEIWTGCD-UHFFFAOYSA-N 464.612 5.876 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nc2sc3c(c2c1=O)CCCC3 3493786 UPTXYBUYJRPYIV-IRXDYDNUSA-N 497.686 5.216 0 40 JKAB Cc1ccc(OCC(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1 3655397 SHGKJCUWUFRIKI-UHFFFAOYSA-N 464.315 5.752 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2c(F)cccc2Cl)C1=O 3769463 DOCZBSJOHUUJNK-OEAKJJBVSA-N 469.965 7.048 0 40 JKAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccccc2)C(=O)c2ccccn2)CCC(C(C)(C)C)CC1 4091371 ZMQFRKVOBAZGRS-UHFFFAOYSA-N 497.683 6.955 0 40 JKAB CCCC[C@@H](C(=O)Nc1ccccc1OC)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8396813 KTPTYAVHLUXAIO-DNGCZAOASA-N 494.591 5.085 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3OC)CC2=O)cc1 8606600 CAIBPEDERASZAA-OAQYLSRUSA-N 485.584 5.433 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1 8612155 WOQPRPLHMDABJZ-UHFFFAOYSA-N 459.600 5.824 0 40 JKAB CCOC(=O)c1cnn(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1-c1ccccc1 8715325 CIAGXLVHCQQEFV-UHFFFAOYSA-N 469.423 5.148 0 40 JKAB Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)n(C2CCCC2)c1C 8719966 ZKAPTNPSGKUEQM-UHFFFAOYSA-N 498.674 5.171 0 40 JKAB COc1cc(CSc2nc(CC(=O)Nc3nc4ccc(C)cc4s3)cs2)cc(OC)c1 8853782 YKXWTNRGHLWAHN-UHFFFAOYSA-N 471.629 5.552 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1 8901876 OMFDFEHTQVJAPB-XNTDXEJSSA-N 488.031 6.078 0 40 JKAB CCCCOc1ccc(/C=C2/S[C@@H](c3ccc(C)cc3)N(c3ccc(OC)cc3)C2=O)cc1 8915973 QDSQUQFJTWBBIL-QWYUUOJISA-N 459.611 7.002 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@]32CCOC(C)(C)C2)cc1OC 9033217 LOALXCOTIUEAPI-YADARESESA-N 487.394 5.295 0 40 JKAB biogenic CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(CC)cc4)cc3n2)cc1 9190527 ZKVCNAQTVVRDEV-UHFFFAOYSA-N 471.630 5.761 0 40 JKAB Cc1cc(C)n2c([C@H](CC(C)C)NC(=O)c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)nnc2n1 9218099 FKYNSDVQABMSLX-QHCPKHFHSA-N 495.583 5.340 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCc4ccc(C)cc4)sc3c2)cc1OC 9251030 NGYPFXUWWBUQQP-UHFFFAOYSA-N 450.585 6.167 0 40 JKAB COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)c(OC)c1 9257944 LEHIQDCJLOQPKJ-FLSMSTFGSA-N 495.576 5.361 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9282020 CEGJJBMWMDOIIW-SQJMNOBHSA-N 493.357 5.819 0 40 JKAB Fc1cc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2N=CNC2=N3)ccc1Cl 9293267 HTJPYLQFLGXRFZ-FCHUYYIVSA-N 466.303 5.332 0 40 JKAB COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)Nc2ccc(C)cc2)cc1 9296374 YVOZRBNAWSXOEN-UHFFFAOYSA-N 458.587 5.100 0 40 JKAB COc1cc(C(=O)Nc2c(-c3cccc(Cl)c3)c(=O)c3ccccc3n2C)cc(OC)c1OC 9327880 RZBWCPQXVRKPJL-UHFFFAOYSA-N 478.932 5.137 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 9465104 CIFSHKFEAOONFZ-JOCHJYFZSA-N 482.625 5.183 0 40 JKAB O=C(OCc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2)c1cccnc1Cl 9465234 GFGGOSRVGMIZFE-OAQYLSRUSA-N 460.711 5.462 0 40 JKAB COc1ccc(-c2noc(CCCCCNC(=O)c3c(C)nn(-c4ccc(F)cc4)c3Cl)n2)cc1 9503988 PXPBTBADVLJYKO-UHFFFAOYSA-N 497.958 5.175 0 40 JKAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(-c3ccccc3Cl)o2)c1 9592565 DFFYOIIUBHCZAK-QHCPKHFHSA-N 491.935 5.136 0 40 JKAB Cc1cc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c(C)n1Cc1cccs1 9639869 IHEGMUFZQAOSMB-UHFFFAOYSA-N 487.050 5.551 0 40 JKAB Fc1ccc(-c2cnc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)o2)cc1 9777786 LLWNYGQLZOCYTB-UHFFFAOYSA-N 456.930 5.932 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 9906492 HTSXDDYBXPRGSF-UHFFFAOYSA-N 485.657 6.277 0 40 JKAB Cc1cc(C)cc(Nc2nc(Nc3cc(C)cc(C)c3)nc(N[C@@H](C)C(=O)Nc3ccccc3F)n2)c1 9933792 YXSCPZBXSDKPKZ-FQEVSTJZSA-N 499.594 6.171 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 9973104 OIFJLICYMQHUOA-SKCUWOTOSA-N 490.556 5.362 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1 9974774 HXAMWKRMBXPJTJ-CYBMUJFWSA-N 491.824 5.003 0 40 JKAB COc1ccc(N(CCCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 10325407 UVVWJNJAAADAKM-UHFFFAOYSA-N 499.338 5.206 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 10329898 GCGMHVGQHBHUEG-UHFFFAOYSA-N 498.576 5.001 0 40 JKAB COc1ccccc1NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10434510 SAAJNVTWBPQOEA-UHFFFAOYSA-N 479.385 5.221 0 40 JKAB CCOc1cccc2cc(-c3cc(=O)oc4cc(OC(=O)c5cccs5)ccc34)c(=O)oc12 11866259 GUARWJBKBOTEDS-UHFFFAOYSA-N 460.463 5.246 0 40 JKAB biogenic COc1ccc(-c2cncnc2-c2ccc(OCc3ccc(Br)cc3)cc2O)cc1OC 11866296 CGAQQCORHCRNQE-UHFFFAOYSA-N 493.357 5.875 0 40 JKAB biogenic CCc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccccc3Oc3ccccc3)sc2c1 12140852 AZYCQVNTMLXJSM-UHFFFAOYSA-N 473.642 6.640 0 40 JKAB Cc1ccc(Cc2cnc(NC(=O)C3=Cc4cc(Br)ccc4OC=C3)s2)cc1 12274587 BMXOQPUDBQBYDW-UHFFFAOYSA-N 453.361 5.733 0 40 JKAB CC(C)Oc1cc(-n2nnnc2SCc2ccc(Cl)c(Cl)c2)c(Cl)cc1Cl 12338595 AKWGJXYCQOHQIK-UHFFFAOYSA-N 464.205 6.355 0 40 JKAB CCO[C@H](c1ccccc1)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccc(OC)cc1 12411228 HUZCDJYMKKXQQA-XMMPIXPASA-N 476.598 6.138 0 40 JKAB Cc1ccc(-c2csc(-n3nc(C)cc3NC(=O)[C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)n2)cc1 12441955 SNFKLMMDJMUEBK-NRFANRHFSA-N 485.613 5.221 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cccc(C(F)(F)F)c1 12566431 KSDFUGMFAIJYNX-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB O=C(Cc1c(Cl)cccc1Cl)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 12691149 NCSBOEMRYSLRSY-UHFFFAOYSA-N 454.401 5.497 0 40 JKAB COc1ccccc1NC(=O)Cc1noc(-c2sc3ccccc3c2OCC(=O)C(C)(C)C)n1 12759465 DACCLDBKMWMLLS-UHFFFAOYSA-N 479.558 5.135 0 40 JKAB COc1ccc(-c2nc(Cn3cnc4scc(-c5ccc(Cl)cc5)c4c3=O)cs2)c(OC)c1 12761877 PQDGOHUFOJRCFN-UHFFFAOYSA-N 496.013 5.967 0 40 JKAB CC(C)(C)c1ccc(Oc2cccc(/C=C/c3ccnc4c(-c5ccc(Cl)cc5)cnn34)c2)cc1 12856060 AHEPNUGNLLCAGM-VGOFMYFVSA-N 480.011 8.310 0 40 JKAB CCOc1cc(/C=C/C(=O)Nc2c(C)cccc2C(C)C)ccc1OCCOc1ccccc1 13038123 UYGGFXNQZIXHRS-BMRADRMJSA-N 459.586 6.627 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13063975 VQIXMRAHPDLSRR-HHHXNRCGSA-N 484.648 5.352 0 40 JKAB COc1cc2c(cc1OC)CN(Cn1nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c1=S)CC2 13071206 MVKXRECUZPPLMQ-UHFFFAOYSA-N 493.032 5.757 0 40 JKAB Cc1cccc(-c2nnc(S[C@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)n2Cc2ccco2)c1 13102876 OEXCNWOODGWHRJ-QZTJIDSGSA-N 464.566 5.392 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1 13147617 HNEXKXWLTYSARQ-HXUWFJFHSA-N 467.594 6.779 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCc4nnc(-c5ccc(C)cc5)o4)n12)CC[C@@H](C)C3 13499744 PDRGFPYAZOMRSG-CQSZACIVSA-N 476.631 5.677 0 40 JKAB CC(C)Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(N4CCOCC4)nc3c2c2c1CCC2 13541578 DZTCKTHLWXIFEB-UHFFFAOYSA-N 495.048 5.173 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C(=O)N1Cc1ccccc1Cl 14008629 LGJGCFOLKSFJTC-WOJGMQOQSA-N 478.447 7.443 0 40 JKAB Cc1ccc(Cl)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 14269784 MCQYEPHXURIPNE-RMKNXTFCSA-N 465.789 6.742 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(F)c(Cl)c1 14270103 IJBYLBJWARMBDK-ZZXKWVIFSA-N 469.752 6.572 0 40 JKAB O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1cccc2c(Cl)cccc12 14273774 HCGSQIHHIQPFGW-UHFFFAOYSA-N 499.892 5.026 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cc1Cl 14277111 KPBGUVSLBOKOGP-UHFFFAOYSA-N 497.039 5.237 0 40 JKAB COc1c(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc2ccccc2c1Br 14277935 PCTZLVFWSQINEF-UHFFFAOYSA-N 487.353 6.980 0 40 JKAB CC(C)(C)c1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)C23CC4CC(CC(C4)C2)C3)cc1 15906681 JGYZABURNVRNKK-UHFFFAOYSA-N 484.640 5.830 0 40 JKAB O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccc(F)c(Cl)c1 15942487 ANHMRJVQGBSAJU-UHFFFAOYSA-N 450.919 5.131 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1ccco1 15947515 ICGYICYANUNUIH-LRTDBIEQSA-N 452.532 5.513 0 40 JKAB COc1c(Br)cc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)cc1Br 15947734 ODZISSJIPTWNRT-PWJLMRLQSA-N 486.229 5.835 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c(Br)cc1O 16194795 OKYMHNQPSLVLGK-SOFYXZRVSA-N 489.174 5.707 0 40 JKAB COc1ccc(Nc2ccc3nc4c(c(C)nn4-c4ccccc4)c(-c4ccccc4)c3c2)cc1 16266083 AIDQOENUACGCNM-UHFFFAOYSA-N 456.549 7.301 0 40 JKAB C[C@H](NC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)N[C@H](C)c2ccccc2)c1)c1ccccc1 16576899 DYXOACWCAQSKTG-SZPZYZBQSA-N 486.660 6.278 0 40 JKAB C[C@H]1C[C@@H](C)CN2c3ccccc3CC3(C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)[C@H]12 16957128 PNEXRBJLDIFDPO-SWYRRKHMSA-N 479.580 5.280 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)Sc3nnc(-c4ccc(F)cc4)n3-c3ccc(F)cc3)o2)cc1 19058327 ALYUYSFPUMUAPU-OAHLLOKOSA-N 491.523 6.124 0 40 JKAB Cn1c(C(=O)N2CCN(Cc3ccccc3)CC2)c(-c2ccc(Cl)cc2)c2cc(Cl)ccc21 19894335 NLNOBGIMPGFUTJ-UHFFFAOYSA-N 478.423 6.110 0 40 JKAB Cc1ccc(F)cc1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 20012527 INGTXAZXCWWUOS-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20108860 KPJGCCYKCOXOJP-UHFFFAOYSA-N 478.957 6.185 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20450124 VOISJPYNQMXMSQ-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)c(OC)c1 20550436 DEDSLNXFMNHCOJ-UHFFFAOYSA-N 450.922 6.541 0 40 JKAB COc1cc(NC(=O)c2ccc(Br)o2)c(-c2nc(-c3ccccc3)no2)cc1OC 20736053 PHZYNHPKEVGKOF-UHFFFAOYSA-N 470.279 5.029 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2c(-c3ccccc3)csc2n1)C1CCCCC1 20983273 MPPRCMBKSSVUJJ-UHFFFAOYSA-N 475.639 6.234 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)c(OC)c1 21595437 GFWRBKJXGMUECX-UHFFFAOYSA-N 475.570 5.762 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 22274618 TWGSWGKHDFALIL-UHFFFAOYSA-N 485.392 5.981 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2cc(Cl)ccc2C)cc1 22277625 RFUAZLOIAIORHU-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CN(Cc1ccccc1NCC(=O)Nc1cc2c(cc1Br)OCCO2)C1CCCCC1 22356196 SDBOWFPRBBPDLR-UHFFFAOYSA-N 488.426 5.035 0 40 JKAB COc1cc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c(OC)cc1Cl 22749493 QJDIDDAXSZCRQQ-VQHVLOKHSA-N 491.396 6.105 0 40 JKAB FC(F)Oc1ccc(-c2cc(-c3ccc(OC(F)F)cc3)n(-c3cc(Cl)ccc3Cl)n2)cc1 22757633 HMOHRRXWQDHUAA-UHFFFAOYSA-N 497.275 7.716 0 40 JKAB CN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccsc1-c1nc(-c2cccc(Cl)c2)no1 23126893 PHPAMPFEOAQPRO-UHFFFAOYSA-N 467.906 5.222 0 40 JKAB C[C@@H](c1nn(CN2CCC(c3nc4ccccc4o3)CC2)c(=S)n1-c1ccc(F)cc1)N(C)C 23845395 DUSMDFIUWBCAQX-KRWDZBQOSA-N 480.613 5.143 0 40 JKAB O[C@@H](CSc1nnc(Cc2cccs2)n1C1CC1)Cn1c2ccccc2c2ccccc21 25058773 AXNILKQHQSHHHQ-GOSISDBHSA-N 460.628 5.526 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1cccc2c(Br)cccc12 26124512 HIIBRLILYWMHTM-UHFFFAOYSA-N 491.776 6.550 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](Nc2ccccc2C(F)(F)F)c2cccnc2)c1C 26770931 YNUYOOULYPCZJA-QHCPKHFHSA-N 481.543 7.233 0 40 JKAB COc1ccc(N(Cc2coc(-c3cccc(F)c3)n2)S(=O)(=O)c2ccc(F)cc2)cc1 26777283 YYJASUMODFHGQL-UHFFFAOYSA-N 456.470 5.024 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(C(C)(C)C)cc2)cc1C 27019674 FWSGXGSVSJNVQV-RUZDIDTESA-N 469.585 5.597 0 40 JKAB CN(C(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)C1CCCCC1 30758130 GETRCXDBTBXGBF-UHFFFAOYSA-N 462.615 5.487 0 40 JKAB COc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccccc4OC)C3)nc3ccccc32)cc1 31903496 CUDMZWMPSKNGQX-FQEVSTJZSA-N 471.557 5.043 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 32114646 VQSRYGHAUOSGNJ-KRWDZBQOSA-N 470.956 7.731 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1Cl 32126701 KNSDWOMSFUBRCP-UHFFFAOYSA-N 487.968 6.437 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(-c4nc(-c5ccc(C)s5)no4)cc3)no2)cc1 32594152 RYLAZEOSEBXFDG-UHFFFAOYSA-N 472.526 6.080 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C 32925829 DDAACTWGZCJXMT-UHFFFAOYSA-N 467.529 5.263 0 40 JKAB COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)oc3C)nc3ccccc3c2=O)cc1OC 32984804 MAPLYGYTGZUATF-UHFFFAOYSA-N 499.592 5.967 0 40 JKAB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)c(Cl)c1 35153684 WOVYGXKHVYAYMF-UHFFFAOYSA-N 476.216 5.651 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)Nc1ccc(OCc2ccccc2)cc1 35254320 JJEGXHVEOSTBLU-UHFFFAOYSA-N 499.950 5.946 0 40 JKAB O=C(NC(=S)Nc1nc(-c2ccccc2)c(NC(=O)c2ccccc2)s1)c1ccccc1 35681834 DHGGPWRYWVVIBX-UHFFFAOYSA-N 458.568 5.189 0 40 JKAB O=C1C(O)=C(c2ccccc2)[C@@H](c2ccccc2Br)N1Cc1ccc(Cl)cc1 40485746 PCAPGYBAPRYVRQ-OAQYLSRUSA-N 454.751 6.155 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccc(OC(F)(F)F)cc1)Nc1nccs1 44087924 QERVGAJZZJFOAF-UHFFFAOYSA-N 476.505 5.625 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(c2nc3c(-c4cccc(Cl)c4)csc3c(=O)[nH]2)CC1 48988990 ZKFKYBSGDYZLSF-UHFFFAOYSA-N 471.413 5.593 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(Br)c3)no2)c1 49001788 MYKGHHYDYACYMC-UHFFFAOYSA-N 490.404 5.361 0 40 JKAB CCc1cccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4cccc(OC)c4)cc3)cn2)c1 49422086 BCDXGOHVPCCITG-UHFFFAOYSA-N 454.530 5.007 0 40 JKAB CCOC(=O)CN1[C@@H](c2ccccc2F)Nc2ccc(Br)cc2[C@H]1c1ccccc1 49595753 AVAMQMBCIMHVQX-RPWUZVMVSA-N 469.354 5.667 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)NCCC1=CCCCC1 57487761 DVCSVSCEMBQPTM-UHFFFAOYSA-N 460.024 5.199 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 57640665 JUZIUSDSGVNDCX-MHZLTWQESA-N 484.648 5.654 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)C(C)(C)Oc1ccc(C(C)(C)C)cc1 59294056 BICCTWCMQHPUMH-UHFFFAOYSA-N 484.640 8.020 0 40 JKAB Cc1[nH]c2ccccc2c1CSc1nnc(Cc2cccc3ccccc23)n1-c1ccccc1 59417506 UJRKRMLTOVKDIB-UHFFFAOYSA-N 460.606 7.093 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)c(C)c1 59459166 NHPCCOAJIINNAW-UHFFFAOYSA-N 479.602 6.344 0 40 JKAB Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(Cc3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 64558452 NUYAZBFHSFZXTB-OAQYLSRUSA-N 471.937 5.115 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1ccc(C(F)(F)F)cc1 67689548 HGJLOFPZCRIUTA-UHFFFAOYSA-N 489.544 5.450 0 40 JKAB O=C(COc1ccccc1F)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 96398738 YHXRHIJYBLKGKK-KFDXKQPRSA-N 452.576 6.151 0 40 JKAB O=C1C[C@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 100155304 IYNMXBSBEXKXJZ-SFHVURJKSA-N 460.386 5.115 0 40 JKAB Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccc(F)cc3)c2cc(=O)n1CC[C@@H]1C=Nc2ccccc21 100432811 KGHGHZDAOJPPKX-JOCHJYFZSA-N 492.554 5.340 0 40 JKAB COc1ccc2c(c1)-c1c(ss/c1=N/c1ccc(OCc3ccccc3)cc1)C(C)(C)N2 100724144 YVAZXKGYPBKZPO-IMVLJIQESA-N 460.624 6.957 0 40 JKAB Brc1cccc(C2=C[C@@H](c3cccc(Br)c3)n3c(nc4ccccc43)N2)c1 101100306 AGKODUPNGSQDIU-NRFANRHFSA-N 481.191 6.617 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 102707838 AFWXVGVLMNSEKH-SDHOMARFSA-N 488.465 5.910 0 40 JKAB Cc1ccc(Nc2nc(C)c(C(=O)CC(=O)C(=O)Nc3c(C)cccc3C(C)(C)C)s2)cc1 102969196 FTUDJWIZCGPYCT-UHFFFAOYSA-N 463.603 5.890 0 40 JKAB O=C(COC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1ccc(F)cc1Cl 103210170 GECNDMHIBBWSDR-BHRWCRGXSA-N 458.755 5.085 0 40 JKAB COc1ccc(OC)c2c1[C@@H]1C(=C(C)C)[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)S(=O)(=O)[C@]12Cl 104294212 KLPCBTCFKCSHRO-LTCOOKNTSA-N 470.201 5.222 0 40 JKAB CC(C)Oc1ccccc1/C=C1\SC(=O)N(Cc2ccc(I)cc2)C1=O 106750718 BUTPXGIRRYFNHO-WQRHYEAKSA-N 479.339 5.315 0 40 JKAB CCC(=O)N1N=C2[C@@H](C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1cccc(F)c1 118916383 FTODTWDQQDCOFV-KVPVNXMOSA-N 450.642 7.134 0 40 JKAB Cc1ccc(C)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)c1 139127499 ONZAMOJHEWOQGU-UHFFFAOYSA-N 497.016 6.009 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222491184 WAKWNRTWANXGOD-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccccc3Sc3ccc(Cl)cc3)N21 222689945 WIIIESKIPIYIID-PDIWNELESA-N 452.048 6.866 0 40 JKAB Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)COc2ccccc2)cc1 223074473 IUGLJNMWRHIZRW-PMERELPUSA-N 492.619 5.330 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(C)cc1 223320270 SCLDDLWJLNIZND-SANMLTNESA-N 495.088 5.907 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1Cc1ccncc1 223373184 BRYIPXFJIFEUFP-IZZNHLLZSA-N 453.615 5.116 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 223428396 NOLPSZNQFIKXIT-CUNXSJBXSA-N 493.047 5.582 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 223493459 LOIGSNOSXFYOFW-FQEVSTJZSA-N 469.384 5.233 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)c2ccccc2O1 223507798 RSWLSWICSZSRGA-XMMPIXPASA-N 478.614 5.608 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 223529920 QMYFLFWAXXHZCX-QGZVFWFLSA-N 471.450 5.521 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1C 223730728 HDIBHPOEIGLXHR-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 223879306 PLMBLTIRYRSELR-QGZVFWFLSA-N 467.462 5.397 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)cn1 224022889 UWVZOIKPOAFVFZ-SFHVURJKSA-N 459.059 5.149 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1C 224148511 GVEPWNCGUUDVPW-UHFFFAOYSA-N 466.603 5.067 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccc(C(C)C)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224219914 CQXWBUXJUIOLEX-SSEXGKCCSA-N 498.711 6.606 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1C 224289034 OJVMXRWXRBZHQM-HHHXNRCGSA-N 492.660 5.534 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)c1 224312118 QLLSUFWJLYXYEQ-UIOOFZCWSA-N 454.599 5.675 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 224325512 TTZWFMSOJOQDFB-QFIPXVFZSA-N 463.405 5.238 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 224359697 CVVCNLPUYYGKNW-NDEPHWFRSA-N 490.619 5.494 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccc(C)cc1 224472719 KNGXWUVNIITDTB-UHFFFAOYSA-N 453.538 7.017 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccnc2)N1c1ccc(Br)cc1 224484979 VRQDRQAZDHDAHE-FCHUYYIVSA-N 476.403 5.207 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224519646 PIQHOGAUHJOGPW-QFIPXVFZSA-N 465.034 5.292 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(COc3cccc4ccccc34)c2)CC1 224634247 MTJFKPPAJWWPFH-UHFFFAOYSA-N 461.558 5.233 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 224740898 TUBQEORDRBMYNV-QFIPXVFZSA-N 465.034 5.292 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccc(C(C)C)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224788696 UDHKPPPRANYMGO-PMERELPUSA-N 484.684 6.216 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)c(OC)c1 224813895 YDZKISUTVGVQIX-IZZNHLLZSA-N 470.598 5.375 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1 224916548 RDNHSTNGSKTYIR-JWQCQUIFSA-N 486.572 5.284 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)ccc1Br 224924832 ZXMNSWIFSJUYPE-CDNPAEQRSA-N 497.462 5.310 0 40 JKAB COc1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(OC)cc3OC)o2)c(OC)c1 224934264 YNPSEDBBGSJGPJ-UHFFFAOYSA-N 460.486 5.295 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)cc1Cl 224955996 FXFYNGPZGUVWEZ-UIOOFZCWSA-N 495.092 6.844 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)cc1 225055517 LZYUTDMPSLGYSU-VSGBNLITSA-N 498.652 6.215 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1 225056607 ZESHBKSZRWJPKW-AREMUKBSSA-N 450.623 5.247 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1C 225165474 RHBZCTSRNVADNJ-SVBPBHIXSA-N 499.615 5.845 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c1 225271339 XIVGDSQNEJYRBN-UHFFFAOYSA-N 456.995 5.196 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225271863 SXRQOOOTCQMQBU-JKSUJKDBSA-N 485.839 5.666 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 225370585 QEDVGQFHJVPZKV-HHHXNRCGSA-N 460.593 5.233 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)S(C)(=O)=O)c1 225502437 BWHFVRXTQZLENT-UHFFFAOYSA-N 490.547 5.218 0 40 JKAB C[C@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccccc4F)CCOCC3)cc2)C1 225572008 QEYXFKZRKHRLEO-NRFANRHFSA-N 454.586 5.013 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225609189 RASQTDILCZSQHV-SFHVURJKSA-N 465.421 5.239 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225610920 AEOJNGYONZMBKM-VGSWGCGISA-N 465.034 5.434 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c2ccccc2O1 225619136 YUXJEYXXMUAMFI-DEOSSOPVSA-N 466.046 7.445 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 225694802 JPWCRSXXDRXAGL-YCRPNKLZSA-N 453.385 5.397 0 40 JKAB CC1CCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)CC1 225960272 OYLSUSHKHGVVIL-HXUWFJFHSA-N 472.662 5.281 0 40 JKAB O=C(c1cccc(Cc2ccccc2F)n1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257211300 BYJVMJLMGYXAAI-OAQYLSRUSA-N 473.523 5.549 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3nccn5cccc35)C4)CCOCC2)c1 257281814 ORCRZLGRFRJXDY-DQEYMECFSA-N 457.618 5.012 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccc3cnccc3c1)C2)C1(c2cccc(F)c2)CCOCC1 257338815 YZBFDFIPEXPPMN-SVBPBHIXSA-N 458.577 5.434 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccccc2Br)n(CC)c1-c1ccc(Cl)c(Cl)c1 408562262 OLOQYJCRLZWTQP-DAFNUICNSA-N 498.273 6.999 0 40 JKAB O=C(COC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1)c1ccc(-c2ccccc2)cc1 408618179 DUFDFYKIAGJODB-UHFFFAOYSA-N 451.305 6.960 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1 408626340 WQMWHGRCFGKRRN-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 408630436 UPIJHTCGBOGTFR-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccccc2)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 408635001 WIUYWWVXLCOFMG-STZFKDTASA-N 464.930 6.187 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cccc(C)c3C)cc2)c1 408646491 OVIIECUCRJMHIE-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 408670114 IBNKAOYSWJBOGP-RAWLKHAVSA-N 498.582 5.898 0 40 JKAB O=C(Nc1ccc(I)cc1)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 408676327 NDKFLKIBRBQGPA-UHFFFAOYSA-N 484.268 5.171 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc(SCc4cccc5ccccc45)sc3c1)[C@H]1C=C[C@H]2C1 408748735 BYSQSENXAHXHIQ-KTIFSJKTSA-N 468.603 6.053 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccc5c(c4)OCO5)cc3)S2)cc1 408783631 PMPKLWLILHWODD-QARYAGPDSA-N 460.555 5.156 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3cccc(C)c3)cc2)S1 408819142 YISZYWFJRFHXCZ-UHFFFAOYSA-N 465.982 5.999 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2cccc(C)c2C)cc1 409024241 HUVYTDTVVRPKAH-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB FC(F)(F)c1cc(-c2cccs2)nc2c(-c3ccc(Cl)cc3)c(-c3ccccc3)nn12 409059401 XBDCUIILIBRJLQ-UHFFFAOYSA-N 455.892 7.464 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(Cl)cc1 409072391 BYOATLLNGBSOLE-CIAFOILYSA-N 466.896 5.160 0 40 JKAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409181790 DYAUEMVECZLFCH-DGJJJGPMSA-N 479.624 6.374 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OCc1ccccc1 409245793 ZEBMDPIUTJTPRB-YDZHTSKRSA-N 492.528 5.088 0 40 JKAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Br)C1=O 409330603 LADNXANCQBPGGR-BXUJETTOSA-N 489.391 5.301 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccc(F)cc2)cc1 409410760 PLIOJDNUJNDQQD-UHFFFAOYSA-N 470.566 5.182 0 40 JKAB COc1cc([C@@H](CC(=O)N[C@H]2[C@H]3CCC[C@H]2C2=C(CCCC2)C3)c2oc(C)cc(=O)c2O)ccc1O 604406299 FNIXRKBZHCBODQ-ZPTOUWTESA-N 493.600 5.065 0 40 JKAB biogenic CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)C3CCCCC3)CC2)C1 643588407 GKVKWFICXAPFMM-UHFFFAOYSA-N 454.699 6.083 0 40 JKAB COc1cccc(-c2c[nH]c(=N)nc2[C@H]2CCCN2C(=O)C(c2ccccc2)c2ccccc2)c1 2037808065 HECHEMYOTDCAEJ-RUZDIDTESA-N 464.569 5.060 0 40 JKAB O=C(NC1CCCCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 647517 HIEBMQJVJXTMGP-RDJZCZTQSA-N 471.321 5.368 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3O)n2CCc2ccccc2)c1 650887 IBBGDBAWZIAHGW-UHFFFAOYSA-N 458.587 5.241 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 664237 XVUDOLVDRLJGIS-UHFFFAOYSA-N 479.403 5.736 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 674256 PMBXTOHONJJYLI-WCQYABFASA-N 495.741 6.817 0 40 JKAB COc1cc2cc(CN(Cc3ccccc3)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2cc1OC 895058 AMMHFXJVIJHUSX-UHFFFAOYSA-N 473.598 5.253 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2Cc2ccccc2)cc1Cl 900395 OIXXVADOOWMJQD-UHFFFAOYSA-N 478.021 5.631 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(F)c(Cl)c1 902518 HNEPNTSDBPFRRS-HSZRJFAPSA-N 484.934 5.245 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 1224482 BDJARHCBDAAMNX-UHFFFAOYSA-N 471.626 5.943 0 40 JKAB Cc1cccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3sc4ccccc4c3Cl)c(=O)[nH]c12 1346735 MHKSVJJQBPIJMU-SFHVURJKSA-N 466.990 5.526 0 40 JKAB ClC(Cl)(Cl)c1ccc(C(SCc2ccccc2)SCc2ccccc2)cc1 1726757 USIDHRSKKDHIBL-UHFFFAOYSA-N 453.887 8.379 0 40 JKAB CC(C)Oc1ccccc1OCCOCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1791248 YGTFIGCOMDAFBS-UHFFFAOYSA-N 478.976 5.600 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccc(Br)cc3)sc3c2CCCC3)cc1 2157573 RFWLHGQONPXLCL-UHFFFAOYSA-N 469.404 6.202 0 40 JKAB Cc1c(OCC(=O)c2ccc(F)cc2)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 2160906 WUCGQKYXSFFBSN-UHFFFAOYSA-N 456.425 5.276 0 40 JKAB biogenic Cc1ccc2c(c1)-c1c(sn(-c3cc(Cl)ccc3Oc3ccccc3)c1=S)C(C)(C)N2 2276187 DTFPTPMQTYJHQS-UHFFFAOYSA-N 465.043 8.350 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccncc2)cc1 2443958 MYUCSFBTQAADFY-UHFFFAOYSA-N 479.993 5.421 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccccc23)sc2c1CCC2 2754055 DETIYGQUQNVZIG-UHFFFAOYSA-N 470.594 6.614 0 40 JKAB O=C(N[C@H](C(=O)NC(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1Cl)c1ccccn1 3146999 CGGHBBWVGHFMSR-VWLOTQADSA-N 490.390 5.765 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 3229011 QUSDHRYCURZRSV-UHFFFAOYSA-N 478.017 6.202 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2NCc2ccc(Cl)cc2)cc1 3237288 CVMALCUURZSKEI-UHFFFAOYSA-N 473.381 6.402 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCCOc1cccc(Cl)c1Cl 3310485 SJZJYFJEFYKMHJ-UHFFFAOYSA-N 487.814 7.273 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 3364541 TZVACDBZPZTYAE-MRXNPFEDSA-N 499.423 6.272 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc3c(s2)CC[C@H](C)C3)c(C)n1C[C@@H]1COc2ccccc2O1 3390081 QTXJPXPGTFDICK-OXJNMPFZSA-N 479.598 5.171 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 3426001 NUEVOUCVVKWIPE-UHFFFAOYSA-N 495.428 5.848 0 40 JKAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@@H](c3ccc(SC)cc3)N2C1=O 3636878 UYLMOXRFMOOZJL-PZJWPPBQSA-N 452.601 5.191 0 40 JKAB CCc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 6088363 CWVJZYXRHJKPGT-UHFFFAOYSA-N 473.385 6.043 0 40 JKAB Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCC3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1 6301589 IDFUPTCPRKQVNY-NDEPHWFRSA-N 496.659 5.291 0 40 JKAB CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 6461862 KZAWWCXVLDZCDD-RUZDIDTESA-N 499.412 6.390 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)[C@@H](c3ccco3)C2)cc1 6924949 GEGYOVNHUQFIQU-OAQYLSRUSA-N 480.387 6.530 0 40 JKAB O=c1c2ccccc2nc(/C=C\c2cn(Cc3ccccc3)c3ccccc23)n1-c1ccccc1 8440328 PUXOQRFLOXFMPA-VXPUYCOJSA-N 453.545 6.559 0 40 JKAB COc1ccccc1-c1cc(-c2cccs2)nc2sc(C(=O)c3ccc(F)cc3)c(N)c12 8448459 OWWIFOVXLAJIMI-UHFFFAOYSA-N 460.555 6.653 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2OC)CC1=O 8606495 SRDXAMVSTSOCKB-FQEVSTJZSA-N 471.557 5.043 0 40 JKAB COc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3cccc(C)c3)n2Cc2ccco2)c(OC)c1 8825054 VAQMZHWZDPKQPY-QGZVFWFLSA-N 463.559 5.276 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2Cl)CC1 8831757 YHYMKOQKGKXXEJ-UHFFFAOYSA-N 460.087 5.996 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(CC)ccc4o3)c2)c1 8835205 HZWBFYXRDVQKNE-UHFFFAOYSA-N 489.597 6.069 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1Cl 8835672 AEZFYSQBPZGYSC-UHFFFAOYSA-N 479.945 5.474 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc2oc(=O)ccc2c1 8835826 FJIZFFANBZILGJ-WEVVVXLNSA-N 485.348 5.886 0 40 JKAB FC(F)(F)c1nn(-c2ccccc2)c(-c2ccccc2)c1OCc1c(Cl)cccc1Cl 8855266 FFGFOAQGNDGHIJ-UHFFFAOYSA-N 463.286 7.444 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)S(=O)(=O)c1ccccc1 8861503 QQWAVWNNGCMLFW-UHFFFAOYSA-N 461.326 6.116 0 40 JKAB COc1c(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc2ccccc2c1Br 8901141 BQDNJAFUUCJFSM-UHFFFAOYSA-N 475.770 5.353 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1-c1cc2ccccc2oc1=O 8901203 QXXMMKFOAVRYKS-UHFFFAOYSA-N 490.342 7.588 0 40 JKAB CCc1sc(NC(=O)c2cc3cccc(OC)c3oc2=O)nc1-c1ccc(Oc2ccccc2)cc1 8983478 QYEOQORBAAOZGN-UHFFFAOYSA-N 498.560 6.532 0 40 JKAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2ccc(C)cc2)cc1 8994900 QZEVRECJMCWXOK-MHZLTWQESA-N 486.616 5.106 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](Sc1nnc2n1CCCCC2)c1ccccc1 9126410 MVYBSEFAUNJHJT-IBGZPJMESA-N 480.943 6.149 0 40 JKAB Oc1cc2ccccc2cc1-c1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@H]3c1ccccc1 9215987 ZQSTWXGXXAQIHY-HHHXNRCGSA-N 492.538 7.089 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238213 XZVUUZFOPGUKPB-PKTZIBPZSA-N 455.587 5.214 0 40 JKAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(Cl)cc1 9453486 KUUIDCFEOOHEDV-OEAKJJBVSA-N 462.958 5.088 0 40 JKAB COc1ccccc1[C@@H](CC(=O)NCC[C@H](c1ccccc1)c1ccco1)c1ccc(OC(C)C)cc1 9556268 SVAJLNGAFFKFGW-PXJZQJOASA-N 497.635 6.936 0 40 JKAB biogenic Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Oc3ccccc3)c2)sc1C 9556554 WXNUKONVGVHILG-DEOSSOPVSA-N 480.545 6.408 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc(C)c1Cl 9591647 QPLGZDRQVXHOQY-INIZCTEOSA-N 465.908 6.479 0 40 JKAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)c4cc(C)ccc4C)nnc23)cc1 9665886 ATTNTTKDALMJAK-UHFFFAOYSA-N 468.582 5.188 0 40 JKAB COc1ccc2ncc3c(-c4ccc(Br)cc4)nn(-c4ccc(C)c(C)c4)c3c2c1 9676094 UZZNREAPFASZGV-UHFFFAOYSA-N 458.359 6.629 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1ccc2ccccc2c1 9724557 QMRONJGQEDKCAI-MRXNPFEDSA-N 479.005 6.118 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1 9750177 BUURNSDWYPTXHS-UHFFFAOYSA-N 496.013 5.945 0 40 JKAB Cc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)c1 9829947 MNUYJFNLAKSYMD-UHFFFAOYSA-N 463.950 5.124 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccc(C(C)C)cc1 9856079 RVZCQLPSVADPGA-UHFFFAOYSA-N 496.607 5.956 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1 9867665 RIVBVFBAULBAKD-UHFFFAOYSA-N 456.877 5.115 0 40 JKAB COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCc3c[nH]c4ccccc34)[C@H]2c2ccccc2)cc1 9872628 ZZTCKTTYBVAJSA-LEAFIULHSA-N 467.569 5.020 0 40 JKAB COc1ccc(NC(=O)C(=O)c2c(-c3ccc(OC)c(Cl)c3)cc3ccccn23)cc1Cl 10119233 PXLKEMJBXMLIHE-UHFFFAOYSA-N 469.324 5.752 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccccc4Br)cc3C[C@H]2C)cc1 10326670 VKBRDRXPXMBRFG-MRXNPFEDSA-N 485.403 5.150 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NC2CCCCC2)cc1 10338699 JKNJSPRUJRUPDG-UHFFFAOYSA-N 455.407 5.022 0 40 JKAB Brc1ccc(Sc2cc(CSc3ccccc3)nc(-c3ccccc3)n2)cc1 12338637 QGCBNNXXWULFMI-UHFFFAOYSA-N 465.441 7.350 0 40 JKAB O=C(Nc1ccccc1)c1cc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1Cl 12376729 XFLCZXUYJHJCCB-UHFFFAOYSA-N 459.011 5.087 0 40 JKAB CCOc1ccc2nc(S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3)[nH]c2c1 12532641 UKQUOIHGEPXHQI-JOCHJYFZSA-N 451.979 6.396 0 40 JKAB COc1ccc(C[C@H](NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c2ccc(OC)cc2)cc1 12582821 OCODWCBYBMCAFK-MHZLTWQESA-N 487.600 5.048 0 40 JKAB Cc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)/C=C/c2ccccc2)c(C)c1 12633057 ZYGXVFQFRYEXDP-FBMGVBCBSA-N 488.587 6.189 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](c2ccccc2)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1 13039951 RROQNKINBJUKIT-XMMPIXPASA-N 468.523 5.219 0 40 JKAB CC(=O)N(c1nc(COC(=O)c2cc3c(s2)CCCCC3)cs1)c1ccc(C)cc1C 13071404 WWVWSULDCDJTII-UHFFFAOYSA-N 454.617 6.132 0 40 JKAB CN(Cc1ccc(F)cc1)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2)c1=S 13073095 YMUMPGMDOOHSGY-UHFFFAOYSA-N 452.986 6.011 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)c1C 13135036 RKMGEAYWPWVUMW-UHFFFAOYSA-N 499.596 5.512 0 40 JKAB Cc1nc(NC(=O)c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(Br)cc1 13465046 INFMDLNCTQZOSO-UHFFFAOYSA-N 450.745 5.372 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2ccc(C(C)C)cc2)cc1)S(=O)(=O)c1ccccc1 13584927 HVOXLPVRLVTFHI-UHFFFAOYSA-N 452.576 5.043 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)s4)=NN23)cc1 13751318 LQSYEAUQSZTULK-KNQAVFIVSA-N 455.377 6.070 0 40 JKAB Cc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1 13811696 CCBFEXPJLRAUMO-HSZRJFAPSA-N 471.524 5.275 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1 13839622 UTTOZCKCSYRGJC-UHFFFAOYSA-N 455.967 5.610 0 40 JKAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 13844243 BGTCOTYMGLCPTR-UHFFFAOYSA-N 492.215 5.739 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(-c2ccc(Br)cc2)o1 13895498 FHAVIAJQRSQZPJ-UHFFFAOYSA-N 468.734 7.407 0 40 JKAB COc1ccc(-c2nn(-c3ccc(Cl)cc3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 13960731 GZPPUAMHZQDWRE-UHFFFAOYSA-N 464.949 6.203 0 40 JKAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1)c1nnc(-c2cccs2)o1 14241423 YLPBJONHDOBWND-CYBMUJFWSA-N 473.023 6.520 0 40 JKAB CCNC(=O)COc1ccc(/C=C/c2nc(-c3ccccc3)c(C(=O)OCC)s2)cc1OCC 14242028 GZVLYMVKZMJJQG-FYWRMAATSA-N 480.586 5.071 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nc3ncccc3o2)c1 14271955 LTSHQIDOZDJWCR-JXMROGBWSA-N 450.292 5.313 0 40 JKAB CCOc1c2c(c(Cn3c(=O)oc4c(Cl)c(C)c(Cl)cc43)c(OCC)c1OCC)C(=O)OC2 15082822 MQYRGMALTWUURQ-UHFFFAOYSA-N 496.343 5.125 0 40 JKAB CC(C)(C)c1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)NCc3cccs3)no2)cc1 15673768 RXCGONVGRUAWSH-PMACEKPBSA-N 451.636 5.175 0 40 JKAB biogenic,in-vitro Cc1ccc(CSc2ncc(Sc3ccc(C)cc3)c(C(=O)Nc3cccnc3)n2)cc1 15835376 ABJVIROQFFEAIA-UHFFFAOYSA-N 458.612 6.184 0 40 JKAB COc1ccc(-c2ccc(C(=O)Nc3cc(-c4nc5ncccc5o4)ccc3C)o2)cc1Cl 16347615 NMYGNCIHLGRLAL-UHFFFAOYSA-N 459.889 6.373 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3cccc(F)c3)c2-c2nc3ccccc3s2)C1 16890386 GUKALFGGMJZTKJ-UHFFFAOYSA-N 451.548 5.321 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3c([nH]c4ccccc43)c2=O)c1 17010971 MBXPZLZCWREQAW-UHFFFAOYSA-N 494.620 5.555 0 40 JKAB O=c1cc(-c2ccc(Cl)cc2)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1 19943520 HSYTYJYSWIDKDZ-UHFFFAOYSA-N 456.977 5.002 0 40 JKAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1 20021614 BJALGCVCGWKEKM-IBGZPJMESA-N 484.643 5.082 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(OCC(=O)O)c2)cc1 20158243 OYTZOCNLALZYLM-UHFFFAOYSA-N 460.555 5.977 0 40 JKAB COc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br 20258405 KQKSGTGZERAUSM-UHFFFAOYSA-N 465.391 5.005 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 20462615 LGCKSTMRORWECK-FQEVSTJZSA-N 479.385 5.590 0 40 JKAB O=C(CSCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 20484570 SQUWXCSEFWVIEG-UHFFFAOYSA-N 464.971 5.152 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 21305945 MADWLDGGNOCUHI-XCVCLJGOSA-N 481.788 6.100 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)c3)oc2cc1C 21578925 WZWFDHYDBXMFAS-UHFFFAOYSA-N 463.990 6.509 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430228 VKUDALSIZPLSCQ-VWLOTQADSA-N 450.604 5.075 0 40 JKAB CC[C@@H](C(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 22523183 VRGJIDFFIAJMIA-ZEQRLZLVSA-N 471.022 5.099 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1cccc2ccccc12 22710034 ZFNHCNLDMBQSNM-UHFFFAOYSA-N 474.010 6.897 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc2c1CCN(Cc1ccccc1)C2 22905008 KEKZRABVQIAJJQ-UHFFFAOYSA-N 460.555 5.482 0 40 JKAB O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 27829328 BLFPEJWPAOIXFL-UHFFFAOYSA-N 483.138 6.521 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)cc1 28030982 FWKXAPUUQNSZJL-UHFFFAOYSA-N 484.581 5.444 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(CNc3ccccc3C)n2-c2cc(C)ccc2C)c1 28047500 YEKRXFBJRDZRBO-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 28358365 GHUSQIKOFYAECN-UHFFFAOYSA-N 492.685 5.479 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)cc2)S(C)(=O)=O)c1 30860961 MOYRBOZAHVRLKC-GDLZYMKVSA-N 498.648 5.789 0 40 JKAB CC(=O)Nc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)NC(C)=C2C(=O)Nc2ccccc2)cc1 31830011 PAABSBIGRGJMGU-UHFFFAOYSA-N 480.568 5.157 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1cccc(Cl)c1Cl 32114556 DCRHNUVUNBRANF-UHFFFAOYSA-N 467.739 7.861 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccc(Cl)c(C)c4)ccc3o2)cc1C 32116418 YDUIWXUICHUFDG-UHFFFAOYSA-N 479.989 5.965 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)cc1 33000475 CONFEAGVGKDTAI-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB N#CCn1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21 33574760 NIYTYAMIKXIGCY-ODLFYWEKSA-N 452.333 5.164 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 33744844 FZMWNRIHLDOLAH-UHFFFAOYSA-N 473.038 5.213 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(Cl)cc3Cl)C(=O)N=C2O)cc1OC 34763855 NODPQVGIEWDIED-LLUUXILJSA-N 497.762 6.339 0 40 JKAB COc1ccc(-c2csc(-c3cc(NC(=O)CSCc4ccccc4)n(C)n3)n2)cc1OC 35683136 NDIUTCZPONLFAZ-UHFFFAOYSA-N 480.615 5.100 0 40 JKAB CC(C)CN1C(=O)[C@@]2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c2cc(Cl)ccc21 36357834 RBVUMPZCMYOXEV-VWLOTQADSA-N 480.973 5.398 0 40 JKAB Cc1ccc(CN(CCc2ccccc2)Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)s1 36717564 OENCMGDWIXZMPS-UHFFFAOYSA-N 466.607 5.544 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)c1 39556261 QXROWICEUFIFNL-ZVHZXABRSA-N 498.970 5.183 0 40 JKAB C[C@H](NCc1nc2c(Br)cc(Br)cc2c(=O)[nH]1)c1ccc2ccccc2c1 49625241 GCMMHGQGRUMEQC-LBPRGKRZSA-N 487.195 5.452 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1 57316869 DUDAEFRCVBSDNK-BJMVGYQFSA-N 490.431 5.349 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)c(C)c1 57426106 JFCIXBJJYQLESU-UHFFFAOYSA-N 467.591 5.301 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2ccsc2c1=O 67216378 NSCSJBIKLXVPEK-UHFFFAOYSA-N 491.516 5.205 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1cc(Cl)cc(Cl)c1 67216537 SVZXUWPTWRDDGF-UHFFFAOYSA-N 496.828 6.138 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N[C@H](C)CCc3ccccc3)nc3ccsc3c2=O)c1 67216997 UGXAALTWFQOFHQ-LJQANCHMSA-N 477.655 5.294 0 40 JKAB Cc1cc(=O)c(C(=O)N2CCC[C@H]2Cc2ccccc2Cl)nn1-c1ccccc1C(F)(F)F 68759509 MGJYPYCSZRYVQK-KRWDZBQOSA-N 475.898 5.060 0 40 JKAB CCOC(=O)c1sc2ncc(S(=O)(=O)Oc3ccc(C4SCCS4)cc3)cc2c1C 71855393 XQLPVAQRWFSLGZ-UHFFFAOYSA-N 481.642 5.028 0 40 JKAB COc1cc(CCNC(=O)Cc2ccc(OCc3ccccc3)c(O)c2)ccc1OCc1ccccc1 77273002 FJKXBNPFQCEMRZ-UHFFFAOYSA-N 497.591 5.460 0 40 JKAB in-vitro COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(OC)c3ccccc23)cc1 85876261 DSOPOLJPMFTQKV-NRFANRHFSA-N 494.499 5.777 0 40 JKAB biogenic O=C1/C(=C\c2ccc(Cl)c(Cl)c2)N=C(SCc2nccn2C(F)F)N1c1ccccc1F 96930528 WVFGRCJOZUPWQX-MHWRWJLKSA-N 497.329 6.401 0 40 JKAB Cc1ccc2nc(NC(=O)CS[C@H]3Nc4ccsc4C(=O)N3c3ccccc3)sc2c1 97975121 KGXNVUFZPPOAQG-QFIPXVFZSA-N 466.613 5.394 0 40 JKAB CCn1cc(Cl)c(C(=O)N2N=C3/C(=C\c4ccc(C)cc4)CCC[C@@H]3[C@@H]2c2ccc(C)cc2)n1 98087334 FWGMVVWNDFIOIP-KARQZZKSSA-N 473.020 6.610 0 40 JKAB Cc1ccc(/N=c2/ssc3c2-c2cc(C)ccc2N(Cc2ccccc2)C3(C)C)c(C)c1 100118850 DWAIQKLVVGCSKI-ORIPQNMZSA-N 456.680 7.890 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccc(Cl)cc3)[C@@H](c3ccco3)C2=C(O)C1 100425081 CJYSUEGVGDPRDG-SANMLTNESA-N 460.961 6.968 0 40 JKAB COc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1Cl 101095380 RQMLRMFEIGDOTC-OMJMRFRJSA-N 478.376 5.073 0 40 JKAB O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc2ccccc12 102697878 DFOOCTZQRWWJOD-ISJGIBHGSA-N 454.913 5.544 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)nnc2-c2ccccc2)cc1 102987595 KWGPPKHEMACRGY-ZBLYBZFDSA-N 476.646 5.462 0 40 JKAB O=C1/C(=C/Nc2cc(Cl)cc(Cl)c2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 103004881 VAHMMLAOQRUNGW-UDWIEESQSA-N 477.269 6.652 0 40 JKAB CCc1nnc(COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(OC)cc2)CCC3)o1 104827547 NGSPNXSPUKAEJI-SDXDJHTJSA-N 455.514 5.423 0 40 JKAB O=C1S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)N1Cc1ccccc1 106681986 TYBVCHFQTFHBHU-AUWJEWJLSA-N 469.154 5.154 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)cc1C 113562094 SSCJEVNDLLRKAO-JOCHJYFZSA-N 461.612 5.537 0 40 JKAB CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@@]4(C)[C@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C 118936435 RPJPDBGGGUIMLT-MPYCPDFLSA-N 456.755 8.430 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Br)cc1)Nc1ccc(Cl)c(Cl)c1 138849320 GFJZRNNYSIWIDX-UHFFFAOYSA-N 488.165 5.047 0 40 JKAB Cc1ccc([C@H](NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)c2ccccc2)cc1 216359332 OCQPAMVOABHXCU-MUUNZHRXSA-N 484.621 5.932 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 222495987 LHLAIRPRYIEYNQ-ZHRRBRCNSA-N 465.421 5.267 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1)c1ccc2c(c1)CCCC2 223057085 HEOPEZSPKVTYCG-RUZDIDTESA-N 497.060 6.209 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 223408210 PDMSQIMNMLHGJX-GOSISDBHSA-N 465.421 5.486 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1Cl 223425330 YBLZLAKNZPAIRI-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1Cc1cccnc1 223451869 QILLRVORDSEIOW-XZOQPEGZSA-N 468.611 5.050 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223467574 XQKOARFIFNLNII-GIGWZHCTSA-N 486.656 5.491 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 223542562 ZRCOBCDOCZPGMX-RLWLMLJZSA-N 495.088 5.987 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccccn1 223552374 VQETXHMRBDZVCL-GOTSBHOMSA-N 491.414 5.672 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2ccc(C)c(C)c2)cc1 223556914 SSTTTXFNWWRQOD-UHFFFAOYSA-N 484.621 5.698 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 223597227 UWBRAYHCXZHPKF-IBVKSMDESA-N 481.011 5.576 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(Cl)cccc1Cl 224109998 OILDZQMFMITFJM-AREMUKBSSA-N 497.466 6.011 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 224438550 CSAFNDHZYKLSHD-OAQYLSRUSA-N 497.850 5.892 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccccc1Cl 224481845 DRSROXQEYCEKHN-UHFFFAOYSA-N 485.411 5.934 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1COc1ccc(C(C)(C)C)cc1 224523611 WFWSXRCSLKCGID-UHFFFAOYSA-N 467.993 6.876 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 224565517 TYOMEPUDUAYNHS-QHCPKHFHSA-N 477.432 5.411 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccccc1C(C)C 224568913 DFBKQAYUVSOZAH-UHFFFAOYSA-N 471.641 6.883 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 224590308 PBNUESGTOMVBHW-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n(-c2ccccc2)c1C 224622247 MVGWWJRNDBSVKE-FTJBHMTQSA-N 454.599 5.680 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)c1 224733463 KIUMPPZOYKBGBU-LJQANCHMSA-N 471.439 5.085 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 224759007 JVBOSDOJWSOWKD-HHHXNRCGSA-N 474.670 5.475 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224780005 VTSRNNDMEYICRD-UHFFFAOYSA-N 493.412 5.383 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)c1 224827899 MSMWDDLSTCRUEA-MOPGFXCFSA-N 476.421 5.100 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224864344 MBQLCZZYAQARKW-MHZLTWQESA-N 493.047 5.500 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)NC(c3ccccc3)c3ccccc3)o2)c1 224905086 GCOQDIQEJNNKAX-UHFFFAOYSA-N 460.533 6.537 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)ccc1F 224912925 MPBKDPMJMIDNNC-JWQCQUIFSA-N 487.556 5.973 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 224930811 GKHCJDUAYISWMO-VWLOTQADSA-N 464.606 5.083 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 224974972 MRQJIFLHPLAAHT-OAHLLOKOSA-N 471.425 5.309 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 225056229 MZVKAGPBZQZWPU-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 225204466 JKOIRWQEVRXBOX-MSOLQXFVSA-N 481.489 6.198 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 225208462 DTMWNSLAWBZHPT-RUZDIDTESA-N 489.031 5.894 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 225226104 NHOJLVOGDHMDQN-NRFANRHFSA-N 467.462 5.560 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 225309018 ULFWVOJFWJZSQU-OAQYLSRUSA-N 467.462 5.728 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 225329429 AZWMUXPLKNBJEB-MUUNZHRXSA-N 489.059 5.972 0 40 JKAB CCCCn1c(SCC(=O)NCCc2ccc(Cl)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 225539549 MGLGPNXFFAFRKT-UHFFFAOYSA-N 495.048 5.296 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 225592061 NYMZPDQNAHBSAQ-MUUNZHRXSA-N 456.630 5.437 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225687388 KHRHAMMPQXPHIC-KSFYIVLOSA-N 499.866 6.056 0 40 JKAB Cc1ccc([C@H](NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)C(C)C)c(C)c1 225765758 VJXQPIKEJJXASJ-HHHXNRCGSA-N 472.698 7.516 0 40 JKAB COc1ccc(C(=O)O)c(OCC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)c1 257263546 LQLBXNDUJZSBBC-UHFFFAOYSA-N 492.959 5.178 0 40 JKAB O=C(c1ccccc1Cn1ccnc1)N1CCC[C@H]1c1cncc(Oc2ccc(Cl)cc2)n1 257274644 NLYRZFKLEBVXHK-QHCPKHFHSA-N 459.937 5.144 0 40 JKAB CC(=O)N[C@H]1C[C@@H](c2ccccc2)O[C@@H](c2cc(-c3ccc(C(=O)O)cc3)ccc2OCC(C)C)C1 257301045 RWTRMQWJIGEIGM-OWPQXHQJSA-N 487.596 6.184 0 40 JKAB CC(C)c1ccc(N[C@H]2CC[C@@H](C(=O)N(CC(=O)O)Cc3ccc(F)c(Cl)c3)CC[C@@H]2O)cc1 257333673 YCOPATUDVRQDCD-YGOYIFOWSA-N 491.003 5.048 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 260951696 ZALRUGRFQSUAQJ-VXKWHMMOSA-N 480.630 5.436 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccccc2O)c(C)c1 408544256 UOXNTBJOPVRFEC-UHFFFAOYSA-N 482.968 5.780 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2Cl)c1C 408546403 SDQGRFIXMBKNIY-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB O=C1CS[C@H](c2ccc(OCc3cccc(F)c3)c(Br)c2)N1c1ccc(Cl)cc1 408556149 HYZDIPBHAVECNY-JOCHJYFZSA-N 492.797 6.599 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccc(F)cc2)cc1 408574666 CYSSBVZZWLQWLZ-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1Cl 408584263 NOWFYAKPZQAIEM-UHFFFAOYSA-N 491.824 5.085 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1 408597562 ZHTGFAKPZNGHAX-UHFFFAOYSA-N 472.994 5.501 0 40 JKAB Fc1ccc(NCc2cc(Br)ccc2OCc2ccc(Br)cc2)cc1Cl 408608045 MHLQWBRGSWFPAW-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CCc1nc(S/C(=C\c2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)O)n[nH]1 408632481 QMBUYDFMKAYHSD-YVLHZVERSA-N 494.798 5.580 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1C(C)C 408694950 LAPUUKXEBMWPHO-UHFFFAOYSA-N 488.631 5.037 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccccc3)nc2-c2ccc(Br)cc2)cc1 408697235 GJSSPCYTBPKURR-UHFFFAOYSA-N 463.335 5.348 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Br)c3)cc2-c2cccc3ccccc23)c1 408724912 MWSGPHHDPPSJAG-UHFFFAOYSA-N 482.381 7.016 0 40 JKAB COc1c(Br)cc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1Br 408735751 WWHGULCWRWDRCB-UHFFFAOYSA-N 470.186 5.476 0 40 JKAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc2nc(SCc3cccc(F)c3)sc2c1 408749001 DKDJTANWXDKIAA-LHHVKLHASA-N 454.548 5.189 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)N2C(c3ccc(Cl)cc3)=CSC2=N1 408991578 QOQFZQRMVKTIJM-DEOSSOPVSA-N 457.986 6.711 0 40 JKAB O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1 409004119 AQPAJRQFCQWGOQ-UHFFFAOYSA-N 499.435 5.330 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc(Br)c1OCc1ccc(C)cc1 409029553 ARRVWDCKYANJQD-UNOMPAQXSA-N 489.435 5.155 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(Cl)c2)C1=O 409074240 LDFZZRVLCWZPCW-HVOBPNNYSA-N 480.369 5.479 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)c(C)c1 409104777 FKPQIRXMXWNZLE-UHFFFAOYSA-N 491.060 6.806 0 40 JKAB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)c2ccccc21 409116117 OJYISNNAVMHPLZ-UNOMPAQXSA-N 454.353 6.488 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCC3)c3c(CC)cccc23)C1=O 409146148 RQSRLNGVMOOMJF-QNGOZBTKSA-N 453.608 5.053 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)o2)cc1 409164760 NLQHPAXYSRATRC-LPYMAVHISA-N 460.511 5.133 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1 409174648 WKVDDNZZDOQMSS-WLRTZDKTSA-N 461.370 5.755 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O)c1ccc(Br)cc1 409227780 WSOWREDNOWVYQQ-CXUHLZMHSA-N 481.165 5.131 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(COc4c(C)cccc4C)n3C)n2)cc1 409357340 ISVSJJWMFWOHBZ-UHFFFAOYSA-N 479.631 5.174 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C1=O 409373929 ITYLDTXGUVVBFQ-YBFXNURJSA-N 458.967 5.339 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Br)c3)ccc2C)c1 409380475 FGDIYXYFRXIPHE-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB CN(C(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1)[C@@H]1CCC[C@@H](Oc2ccccc2)[C@@H]1O 585274157 SPSGILYFVPVYIQ-KCZVDYSFSA-N 461.345 5.081 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2Cl)CO[C@H]1c1cccc(OCC(=O)NCC2CCCCC2)c1 585295155 NLEHGQALUOKNDK-FSEMWLHASA-N 484.080 6.933 0 40 JKAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 667261 DINPPMWKQISYMO-UHFFFAOYSA-N 487.021 5.780 0 40 JKAB CC(C)c1ccc(N2C[C@H](C(=O)Nc3ccc(Br)cc3Br)CC2=O)cc1 717849 BPXGRPZVJMPACL-CQSZACIVSA-N 480.200 5.327 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCc3ccccc3)cc2c1 875292 FFKPNTQAFALMDX-UHFFFAOYSA-N 473.617 5.349 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 885109 MFTRQAYGULCEPH-UHFFFAOYSA-N 471.582 5.022 0 40 JKAB Cc1cccc(Oc2coc3cc(OC(=O)c4cncc(Br)c4)ccc3c2=O)c1 947044 LLSXYFJOCGQBQY-UHFFFAOYSA-N 452.260 5.270 0 40 JKAB aggregator COc1ccc2c(c1)c(CC(=O)OCC(=O)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 1067240 GWXVZEDPUDCKCM-UHFFFAOYSA-N 475.928 5.269 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1C 1371078 JYIPZGGEKJSENU-UHFFFAOYSA-N 489.959 5.761 0 40 JKAB CC[C@@H]1CCCCN1C(=O)CSc1nnc2c3c4c(sc3nc(C(C)C)n12)CCCC4 1376498 PBFORTVUWADSGL-OAHLLOKOSA-N 457.669 5.224 0 40 JKAB Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(Cl)cc4)CC(=O)N32)cc1 2098974 ITKPCJUMRYAJQU-RPLLCQBOSA-N 469.972 5.015 0 40 JKAB biogenic CCCC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)coc3c(C)c2oc1=O)C(=O)O 2101736 HQSHRBUJRYTZHG-QFIPXVFZSA-N 461.514 5.125 0 40 JKAB biogenic COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)cc1 2228967 CZFVRQNKBXCCGX-UHFFFAOYSA-N 482.492 5.669 0 40 JKAB CCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cc(OC)c(OC)c(OC)c1 2233018 PCSONKLYYBRECP-QYTMHSNXSA-N 498.560 5.919 0 40 JKAB COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2OC)CC(C)(C)OC4)cc1 2293814 NVMIUHAXJNOEEW-UHFFFAOYSA-N 494.638 5.608 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)cc1Cl 2358850 AYHOGMJKJJLLAC-UHFFFAOYSA-N 457.921 5.379 0 40 JKAB CC(C)Cn1c(SCc2ccccc2Cl)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2361399 FYWVZQHRZDIDJL-UHFFFAOYSA-N 479.089 7.270 0 40 JKAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2397050 AISLOTZVHOXJCL-HSZRJFAPSA-N 463.530 5.062 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2CC)cc1 2443538 DQBHKXATWWPXQD-UHFFFAOYSA-N 450.652 6.336 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2cccc(OC)c2)cc1 2447342 ATDOKYLLOUKQQF-UHFFFAOYSA-N 478.549 5.130 0 40 JKAB Cc1cccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccc(Cl)cc2)c1 2449160 COVWWEUIZIJFBX-UHFFFAOYSA-N 460.817 7.495 0 40 JKAB O=C(COC(=O)COc1ccc(OCc2ccccc2)cc1)Nc1ccc(Cl)cc1C(F)(F)F 2661185 OBFHFIMJEOYCHC-UHFFFAOYSA-N 493.865 5.499 0 40 JKAB CC(C)Cn1c(S)nnc1-c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(C(C)C)cc1)N2 2790967 OJSAIMOKMCQFQP-FUHWJXTLSA-N 464.561 5.870 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)NCc3ccccc3Cl)nc2-c2ccc(C)cc2)cc1 3033873 NEZRPQXHVFIWAM-UHFFFAOYSA-N 475.017 5.884 0 40 JKAB Fc1ccc(CSc2nnc(CSCc3ccc(Cl)cc3)n2-c2ccccc2)cc1 3134820 OCYGOGNGQLNPBU-UHFFFAOYSA-N 456.011 6.786 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2CCc3ccccc3C2)sc(C)c1C 3195930 QVCYGHZLOUUDFG-UHFFFAOYSA-N 458.587 5.791 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ncc(Cl)cc2Cl)s1 3276964 IHAYMEGLAKXAQR-UHFFFAOYSA-N 456.380 5.113 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)cc1 3280771 FETKGAIJHSNBLD-INIZCTEOSA-N 470.447 5.836 0 40 JKAB Cc1cc(O[C@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)nc(SCc2ccccc2)n1 3287749 FINTZKDLZHEVSE-SANMLTNESA-N 469.566 5.095 0 40 JKAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)Nc1cccc2ccccc12 3344453 XECCIJKRODCLCE-RUZDIDTESA-N 494.576 5.664 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 6245307 QTIITPPPTDCLJP-UHFFFAOYSA-N 471.582 5.007 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)cc2)sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c12 6474235 CFIXZMBBYZGDDD-UHFFFAOYSA-N 490.415 7.772 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc12 8438950 WPKHYVDDVILRNZ-UHFFFAOYSA-N 490.364 6.384 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCCCOc2ccccc2)CN1c1ccccc1Cl 8606477 MUPPRFUROFCWCS-FQEVSTJZSA-N 459.977 6.069 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3Cl)sc(C(=O)c3ccccc3)c2N)cc1 8756814 FGSQZPHBCKNJTE-UHFFFAOYSA-N 483.014 6.100 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8831502 MIPPDAYIPUKDDE-UHFFFAOYSA-N 460.386 5.980 0 40 JKAB COc1c(C(=O)Nc2cccc(-c3nc4ccc(C)cc4o3)c2)cc2ccccc2c1Br 8899542 UMUIZZOIFUDWJA-UHFFFAOYSA-N 487.353 6.980 0 40 JKAB Cc1nc(-c2ccc(CNC(=O)c3ccccc3SCC(=O)NCc3ccco3)s2)cs1 8899631 KOSQWFGLQRTOSH-UHFFFAOYSA-N 483.640 5.112 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3cccc(Cl)c3)o2)CC1 8904442 VEEJDUVIAOSEQI-UHFFFAOYSA-N 486.399 5.810 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)c3cccs3)cc2)cc1 9203482 WPUPTZLGYBMODW-UHFFFAOYSA-N 465.571 5.983 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C[C@@H](c2ccc(OC)cc2)N3)cc1 9210519 IMGZJOWZFMIFCB-QBQLRLMPSA-N 481.556 5.094 0 40 JKAB CCOc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1ccc(C)cc1C 9250210 QFPSBTJOODCODM-UHFFFAOYSA-N 463.603 5.697 0 40 JKAB Cc1ccccc1C(=O)N(C(=O)c1ccccc1C)c1ncc2c(n1)C[C@@H](c1ccccc1)CC2=O 9292127 JAPJENXPXCAJBC-JOCHJYFZSA-N 475.548 5.493 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 9309161 SBSGZXBVMZYTSR-UHFFFAOYSA-N 463.006 6.442 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5C)nc4c32)cc1 9348885 NXZVMMOQXQAQAQ-VWLOTQADSA-N 470.532 6.547 0 40 JKAB CCSc1nnc(NC(=O)CSc2cn(Cc3ccc(C)cc3)c3ccccc23)s1 9391749 AOTAEEHYUXNDFR-UHFFFAOYSA-N 454.646 5.692 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OCc3ccccc3Cl)c2)no1 9450352 VXPUEKBMKRJWOB-VWLOTQADSA-N 498.922 6.072 0 40 JKAB Clc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccco4)=NN32)c(Cl)c1 9462956 FKGZBCVBHMNLPF-YLJYHZDGSA-N 454.140 7.136 0 40 JKAB O=C(CSc1nnc(C2CC2)o1)N(Cc1ccc(F)cc1)c1nc(-c2ccccc2)cs1 9481008 XRWDPTWZZXXOKU-UHFFFAOYSA-N 466.563 5.535 0 40 JKAB COC(=O)c1cc(Cn2c([C@@H](C)NC(=O)c3ccc(Cl)cc3Cl)nc3ccccc32)oc1C 9490931 FXEUTMHSXHTVMQ-CYBMUJFWSA-N 486.355 5.570 0 40 JKAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)Nc3nc(C)cs3)c2)cc1 9545547 OKFWBJCTXNLAIF-UHFFFAOYSA-N 493.610 5.108 0 40 JKAB CC(=O)N[C@H](C)c1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 9547363 ZNOJJVRGCTVDDP-MRXNPFEDSA-N 483.037 5.886 0 40 JKAB Fc1ccccc1-c1nnc(SCc2nnc(-c3ccccc3Br)o2)n1C1CC1 9583117 MUUKBJZYIPEUGH-UHFFFAOYSA-N 472.343 5.524 0 40 JKAB c1csc(-c2cc(-c3nnc(SCc4nc5ccccc5s4)o3)c3ccccc3n2)c1 9635113 IYEGYPGWWMVZBX-UHFFFAOYSA-N 458.593 6.915 0 40 JKAB Cc1cnc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3Cl)c2)s1 9664699 YWVPGSVQACDRJC-UHFFFAOYSA-N 498.029 5.753 0 40 JKAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9666524 GHICXNYRFCOMRW-MRXNPFEDSA-N 491.013 5.114 0 40 JKAB CS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)c1 9712717 XZKUNHJAWKRYRD-UHFFFAOYSA-N 468.625 5.559 0 40 JKAB CC1(C)CC(=O)c2sc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)nc2C1 9714837 RPVDEFDSTLYLJW-UHFFFAOYSA-N 490.006 5.005 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(OCc3ccccc3)cc2)n2ncnc2N1 9720851 TUAPCPMDOZYFSD-SANMLTNESA-N 465.557 5.402 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(Cl)c3)c3ccc(CC)cc3c2=O)cc1 9855928 QJEGHPDPODRGNA-UHFFFAOYSA-N 472.972 5.649 0 40 JKAB C[C@H](Sc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)C(=O)NC[C@@H]1CCCO1 9949593 ZXATWSPPEPUVPT-YJBOKZPZSA-N 495.004 5.381 0 40 JKAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)CC1 10010476 QLGGYEQAKFCQIO-PKNBQFBNSA-N 498.410 5.882 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 10110962 MYXRRZGIYFLRTR-UHFFFAOYSA-N 494.657 5.031 0 40 JKAB CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 10253745 HJBJXHMAQHTFBC-UHFFFAOYSA-N 469.632 5.406 0 40 JKAB CCc1ccccc1NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10326524 YBZLMLUFDRTEMN-UHFFFAOYSA-N 477.413 5.774 0 40 JKAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=S)NCc2ccccc2)cc1 11852385 UPQOAUXAONDTHM-HSZRJFAPSA-N 480.431 5.684 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Br)cc2)s1)c1cc2ccccc2c(=O)s1 12274432 CRVINKHVJBJDEL-UHFFFAOYSA-N 457.374 5.324 0 40 JKAB COc1ccc(CN(C)C(=O)CSc2nc(-c3cccs3)nc3ccccc23)c(OC)c1OC 12424663 OUUBQJBLAIDCAY-UHFFFAOYSA-N 495.626 5.135 0 40 JKAB COc1ccc(CN(Cc2cc3cc4c(cc3nc2Cl)OCO4)C(=O)c2ccccc2C)cc1 12493979 WZJHONCKADJQEX-UHFFFAOYSA-N 474.944 5.777 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2)s1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 12546703 CKPNOIAMAHEEOM-LJQANCHMSA-N 496.017 5.998 0 40 JKAB Cc1cccc(Oc2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1 12580886 KLDLWUIRKSZZER-UHFFFAOYSA-N 470.978 5.478 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Sc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 12736805 LKIACCXJFKTLQN-UHFFFAOYSA-N 485.974 5.006 0 40 JKAB CSc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1 12737981 BJFZRRPXRPEVRC-UHFFFAOYSA-N 483.615 5.023 0 40 JKAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3)c3ccccc23)c(=O)n(-c2ccccc2)n1C 12772396 HHSMYJRCTXANBC-LJQANCHMSA-N 495.608 5.214 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)o1)N1c2ccccc2Sc2ccc(Cl)cc21 12833600 JXAUCUXEQVSRJX-UHFFFAOYSA-N 469.950 6.451 0 40 JKAB COc1ccc2c(c1)c(CC(=O)N[C@H](C)CCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 13131522 VHIMKWXNCIHQGV-LJQANCHMSA-N 489.015 5.980 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2cccs2)[C@H]3c2ccc(OCC)cc2)cc1 13301823 YBMHHMGLHNIBLN-XQKAGYMWSA-N 486.637 6.982 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(OC)c2)c1 13497977 LARXFBADMYNZDP-AREMUKBSSA-N 478.614 5.141 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c(C)c1 13498203 RDMFPVSCXWKIPD-AREMUKBSSA-N 464.606 5.880 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC 13498322 YFNAIRJIFJTOIZ-MHZLTWQESA-N 492.641 5.450 0 40 JKAB CCCCc1nc2sc3c(SCC(=O)Nc4ccccc4Cl)ncnc3c2c2c1CCC2 13595859 NRMFFHWXCCQTCI-UHFFFAOYSA-N 483.062 6.455 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)cc2)S(C)(=O)=O)cc1 13669045 HDHJNGOYRGXDBR-OAQYLSRUSA-N 478.658 5.750 0 40 JKAB Cc1[nH]c2ccc(F)cc2c1CCNC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 13722667 KPVCDMAPOKPIAU-UHFFFAOYSA-N 476.379 5.133 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)Oc1ccccc1 13850069 SGWNOCVSBAPVHH-ZDUSSCGKSA-N 451.379 5.476 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2nc3c(C)cc(C)cc3s2)cc1Br 14270829 QOPZOXZZCXQPQU-UHFFFAOYSA-N 464.410 5.201 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)ccc1NC(=O)c1ccccc1Cl 14276071 PXRSNAXYDFUPAE-UHFFFAOYSA-N 474.369 5.381 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(F)cc4)o3)C2=O)cc1 15009148 FMPGXDUJWFGJNS-FYJGNVAPSA-N 450.491 5.323 0 40 JKAB CCOc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)cc1 15860661 NIEDTEMYCIEAMQ-UHFFFAOYSA-N 491.613 6.710 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccc(Cl)cc4)c(OC)c2)N3)C1 15947271 RGOMBJLZJCHYCX-JOCHJYFZSA-N 498.004 5.436 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccccc1Cl 16807929 IQYACLFPHXFXIL-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(C)cc2C)CC1=O 16902492 KBRAZMKXRWIFIP-NRFANRHFSA-N 455.558 5.261 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)nccn3n2)cc1 17051562 DNYHWMFODUCEFN-UHFFFAOYSA-N 476.911 6.108 0 40 JKAB Cc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2cnn3-c2ccccc2)cc1C 17052932 BAFQDDUPWDIWFF-UHFFFAOYSA-N 475.600 5.503 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4ccccc4)cc2)N3)C1 17085924 BDNYQZROTYMXDY-JPYJTQIMSA-N 460.599 5.972 0 40 JKAB FC(F)Oc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 17118263 BBDJSVZESPGDOR-IFMALSPDSA-N 471.301 6.293 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)Nc1cccc(F)c1 17201044 YUOQBPFBQLXOEO-UHFFFAOYSA-N 478.936 5.390 0 40 JKAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 17245246 XWMKZELVWJZPNQ-GOSISDBHSA-N 491.638 5.779 0 40 JKAB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4cccs4)nn32)cc1 17307569 SBLGPEFVJSALAZ-QHCPKHFHSA-N 487.585 5.342 0 40 JKAB O=C(Nc1cc(C(=O)N(Cc2ccco2)Cc2cccs2)ccc1Cl)c1cccs1 18093511 VRRJKDMQGDJNIF-UHFFFAOYSA-N 456.976 6.151 0 40 JKAB O=C(O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 20239663 IFRBAKQTHCGQEX-UHFFFAOYSA-N 486.549 5.033 0 40 JKAB Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1 20411334 QCQIGUKCQBQLOJ-UHFFFAOYSA-N 469.368 7.251 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Br)cc2)c1 20889343 LFGRFSSHELLRKF-UHFFFAOYSA-N 485.403 5.070 0 40 JKAB COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)c1 20894954 HAVWWVSLTZWXFI-UHFFFAOYSA-N 484.002 5.941 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(N2CCCCC2)c(F)c1 21576294 IOQNMEINHMCLAM-RMKNXTFCSA-N 459.348 7.035 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2ccccc2SCc2ccsc2)N2CCCC2)cc1 21912111 WULCFCUAGHKQPO-HSZRJFAPSA-N 452.645 5.616 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(S[C@H](C)c2nc(-c3cccc(C(F)(F)F)c3)no2)nc1 22226442 IUYTZKNQVKREMJ-CYBMUJFWSA-N 486.541 5.034 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2cccc(C(F)(F)F)c2)cc1 22276839 HEADQSTYMBSNHG-UHFFFAOYSA-N 490.547 5.971 0 40 JKAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)c1ccc(F)cc1 22537546 NZLSXHBAMQESEJ-AWEZNQCLSA-N 497.375 5.190 0 40 JKAB Cc1cc(C)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)c(Cl)c2)c1 22739200 LFDFEUPTFAIWTA-UHFFFAOYSA-N 482.411 5.825 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)F)cc1 32101296 WUQZJOMQWXZVDT-FQEVSTJZSA-N 469.301 5.248 0 40 JKAB Cc1ccccc1C(=O)N1CCC(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)CC1 32781486 FYHSRRHCPOQYSL-HSZRJFAPSA-N 450.629 5.145 0 40 JKAB CCc1cc2c(CSc3nnc(-c4cccnc4)n3Cc3ccccc3)cc(=O)oc2cc1O 36819042 FXCLUWVBMHDEQE-UHFFFAOYSA-N 470.554 5.055 0 40 JKAB COc1ccc(NC(=O)[C@H](C)S[C@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 40007519 JJOXBAZFVDUBHK-CABCVRRESA-N 465.600 5.482 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccco3)sc2C)cc1OCc1cn2ccccc2n1 40152480 PQQVADTWJNUZSG-UHFFFAOYSA-N 460.515 5.199 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CCCCN1CCCC1 48345007 CDQODRNZETXJRA-UHFFFAOYSA-N 451.014 5.417 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)c1C 57487984 BQTVACMSXMIWDC-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)cc1C 57488673 NVCSYFPOCUENJP-UHFFFAOYSA-N 465.600 5.112 0 40 JKAB Cc1nc(-c2ccccc2)sc1COC(=O)[C@@H](NC(=O)c1ccccc1Br)C(C)C 65609369 VDUFCPOAENTLFV-FQEVSTJZSA-N 487.419 5.379 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 67239989 UKCHEDRSBHKCCE-UHFFFAOYSA-N 496.592 5.238 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(N4CCCC4=O)cc3)nc3ccccc3c2=O)cc1 67259630 UAAGLFDRRQUVEE-UHFFFAOYSA-N 471.582 5.204 0 40 JKAB COc1ccc(OC)c(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)c1 67295250 LNYKZQVIALNSEP-GFMRDNFCSA-N 486.347 5.154 0 40 JKAB Cc1cc2nc(SCc3noc(CCC(=O)Nc4ccc(F)c(Cl)c4)n3)[nH]c2cc1C 95481957 WFEUMFBBDAIBSI-UHFFFAOYSA-N 459.934 5.219 0 40 JKAB C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 95949701 BSWMLCQZWDFKSJ-LJQANCHMSA-N 468.428 5.728 0 40 JKAB BrC1(Br)[C@H]2CC34C[C@@H]5[C@@H](CC3(C[C@H]21)C4)C5(Br)Br 101048535 ITMYIVSHJWDBNE-IXNCDEJZSA-N 489.871 5.415 0 40 JKAB COC(=O)c1ccc([C@@H]2C3=C(O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 101395766 JFVDYLMPWBCMSI-CCLHPLFOSA-N 482.536 6.026 0 40 JKAB Cc1ccc(NC2=C[C@H](c3cccc4ccccc34)N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl 103764463 SCZXTEAIZZNIMR-HHHXNRCGSA-N 473.403 7.847 0 40 JKAB COC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 105093707 WBCUTFUFVIORKL-QHCPKHFHSA-N 499.419 5.676 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 108830655 VKVKMUNLOJTFBN-VCAMNPENSA-N 488.028 5.600 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@@H](C4)[C@H]23)cc1 109046544 DPGGBJAWSFEQMS-DQBUQMPGSA-N 494.638 5.115 0 40 JKAB Cc1cc[n+]([C@@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@@H](C)CCCC(C)C)C2)cc1 118931772 ZGJWGFCDWABXLV-SDUOWDSOSA-N 462.786 8.865 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C/C(=C\c3ccccc3)[C@@H]2OC(C)=O)C1 123388653 NNZUOOHTQOJCFO-NRHDVEFKSA-N 464.646 6.586 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccc(Cl)cc1Cl 214396930 BKYAKPJBNHZBSB-WSDLNYQXSA-N 470.377 6.809 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 222565359 XURYSDUDGOFFPG-XXBNENTESA-N 461.071 5.338 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c(Br)c1 223117452 OOKUAANMMHMGDB-BJKOFHAPSA-N 496.474 6.718 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1C(C)C 223297279 QFLXWYBBKMVFLB-FQEVSTJZSA-N 480.630 5.443 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c(Br)c1 223324998 RJGLEEDIQPMFET-GMWOSMDTSA-N 498.446 5.564 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1C 223407380 LJODRFRVKIEEQJ-NRFANRHFSA-N 485.049 5.646 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 223415646 KLSAOBPRQQAEDW-NRFANRHFSA-N 466.603 5.048 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2ccc(F)cc2)cc1 223425146 KLQREBQWNDFSGC-NRFANRHFSA-N 498.620 5.222 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccccc2)cc1 223477016 FIKGYRBGJROLGS-UHFFFAOYSA-N 484.621 5.896 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)cc1 223983267 HMXKFCBFVACYMP-UIOOFZCWSA-N 467.598 5.316 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)cc2)S(C)(=O)=O)c1 224069936 VVHQPAYALHWPCW-UHFFFAOYSA-N 485.609 5.199 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSc1ccc(Cl)cc1 224156219 ULTMDXGKQUFDBZ-HSZRJFAPSA-N 459.055 5.607 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 224307439 XLAGBKONOFQDBJ-FQEVSTJZSA-N 487.880 5.824 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 224317082 RYWFMIZPYZTHKM-LOSJGSFVSA-N 494.447 7.442 0 40 JKAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224474344 UQQZUQCSWIAPNH-XZOQPEGZSA-N 474.973 5.401 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccc(Cl)c(C)c1 224542928 WPGWDGLYVGCDRN-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)c1 224545899 JZXUIWIQNRSCIR-ZEQRLZLVSA-N 471.538 5.226 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C)cc1 224598995 XBBZXGLELXPZRK-NDEPHWFRSA-N 472.629 5.103 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 224847378 OKBNRHUYJCDVRJ-RUZDIDTESA-N 499.438 5.537 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1cccc(Cl)c1 224872048 STHKSCHSHUYXDZ-UHFFFAOYSA-N 498.910 5.457 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)C)cc1 224952518 RPYRCFSXTSMDHP-GDLZYMKVSA-N 488.647 6.046 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 225256940 KLTUKWNLNKLDCN-HXUWFJFHSA-N 487.482 5.839 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C1CCCCC1)Nc1ccccc1F 225616255 PZFDHZWAPAGMGK-UIOOFZCWSA-N 491.636 5.529 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 225639938 ITEBUKIHDCHPDH-AUSIDOKSSA-N 459.030 5.564 0 40 JKAB C[C@H](NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 225986297 IYQWNWINPLLWQJ-INIZCTEOSA-N 477.413 5.238 0 40 JKAB Cc1ccc(C(=O)N2CCCC[C@H]3CN(Cc4ccccc4)C[C@H]32)cc1NCc1cccnc1 257200340 ACXMJXNLIAGXNL-XTEPFMGCSA-N 454.618 5.129 0 40 JKAB COCc1cccc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)c1 257220077 DJLBAUSNHAJZPJ-NDEPHWFRSA-N 499.051 5.190 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccc(F)cc2)cc1 260928651 KAGYNSCHXHOSDE-OAQYLSRUSA-N 468.594 5.132 0 40 JKAB O=C(Nc1nc(C(F)(F)F)c(-c2ccccc2)s1)c1ccccc1I 408561314 HRABOOSFGCIGNJ-UHFFFAOYSA-N 474.245 5.686 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)NCc3ccc(Cl)cc3Cl)sc2n1 408624138 UQOOGALNRXMROI-UHFFFAOYSA-N 467.447 5.640 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1 408637256 YUJLZIPROUJKPX-UHFFFAOYSA-N 452.527 5.675 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C2)cc1C 408637466 KUHJGBPLVXOLQI-HSZRJFAPSA-N 499.607 6.172 0 40 JKAB O=C(COC(=O)CCCC(=O)Nc1cccc2ccccc12)Nc1ccccc1C(F)(F)F 408646944 QLICVVMCCAOYMC-UHFFFAOYSA-N 458.436 5.149 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 408668389 SOTPPJKIWRVNTR-UHFFFAOYSA-N 480.948 5.731 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nc2-c2ccccc2)cc1 408696917 GESIZFZSDIAZQA-UHFFFAOYSA-N 476.330 5.045 0 40 JKAB CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2sc(C(=O)N3CCCCC3)cc2c1 408713011 GEMXWPCRIKDCBB-UHFFFAOYSA-N 479.023 5.380 0 40 JKAB Cc1sc2nc(-c3ccc(OCc4ccc(F)cc4)c(Br)c3)nc(O)c2c1C 408734075 CVHGNVXZJKNTLZ-UHFFFAOYSA-N 459.340 6.161 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccco3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl 408846063 QMMYVBQWEVGOCH-LICLKQGHSA-N 472.280 5.549 0 40 JKAB C[C@@H](NC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 409006648 QNOKMEKFVKWOMI-MRXNPFEDSA-N 495.403 5.201 0 40 JKAB Cc1sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)nc1-c1ccccc1 409010173 ALRGYPJCGYQFOO-UHFFFAOYSA-N 472.979 5.465 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(Br)c3)o2)cc1C 409020205 ZUUJHKHQJVXLGF-UHFFFAOYSA-N 476.396 5.055 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 409062741 ADESZHVLSMXSJS-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB O=C1/C(=C/c2ccc(OCc3ccccc3Cl)c(Cl)c2)NC(=S)N1C1CCCCC1 409092947 XAEOWQKCKVRDBQ-MOSHPQCFSA-N 461.414 5.963 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1C 409097694 JCCBJWYCALFTST-UHFFFAOYSA-N 497.451 6.513 0 40 JKAB CCCc1sc2nc(SCCOc3ccc(C)cc3)n(-c3cccc(C)c3)c(=O)c2c1C 409111526 DELGZFUALZGBJZ-UHFFFAOYSA-N 464.656 6.496 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2cccc(Cl)c2)cc1 409112200 FJPNBDFVTIAKHJ-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409136850 YLWKXURNCQJFOM-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccc(F)cc1 409143716 HFHLYGFHYACKLT-HSZRJFAPSA-N 467.518 5.233 0 40 JKAB Cc1cccc(OCc2nn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=S)o2)c1 409169473 RAODDUYLKQIRKD-UHFFFAOYSA-N 457.861 5.404 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409225468 PYTGAVVAFZDHTF-GQFJFNLSSA-N 474.376 5.546 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1OC(C)C 409242949 WYEFDRBCSYKGSF-VCHYOVAHSA-N 496.810 6.135 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1-c1cccc(C)c1 409357328 IMIMDCJKEIYAAH-UHFFFAOYSA-N 473.440 5.890 0 40 JKAB CC(C)(C)C(=O)N1CCC[C@@H](C(=O)C(c2nc3ccccc3s2)c2nc3ccccc3s2)C1 510379899 WBICAAWEMTZRJU-MRXNPFEDSA-N 477.655 5.892 0 40 JKAB CC(C)(C)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1nc(-c2ccccc2)no1 526052200 FCCJVWVKZVFWDE-RUZDIDTESA-N 462.553 6.469 0 40 JKAB CN1CCCCN(C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562398 RMYKDFPUCDWLDW-RSXGOPAZSA-N 462.634 5.682 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cnc4ccccc4c3)CC2)C1 643578921 LUPHNYFRWKNDHR-UHFFFAOYSA-N 499.699 6.365 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCOC[C@H](Cc4ccc5ccoc5c4)C3)c2C)cc1 643586954 MTFDAGNEQIXHEN-JOCHJYFZSA-N 455.554 5.748 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(C(=O)c2ccc(-n3cccc3)cc2Cl)Cc2ccccc21 643587941 REMOSWOFAPHTEC-UHFFFAOYSA-N 492.063 6.726 0 40 JKAB Cc1cc(-c2ccccc2)nc2oc3c(c12)NC(=O)CN(c1cccc(C(F)(F)F)c1)C3=O 642614 NVCDHMHZGBCWOO-UHFFFAOYSA-N 451.404 5.421 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H]1c3c(C(F)(F)F)nn(-c4ccccc4)c3OC(C)(C)[C@@H]1CS2 642830 XZIPNQQJIIEHSP-UYAOXDASSA-N 496.558 6.410 0 40 JKAB CCN1CCN(C(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccc(Br)cc23)CC1 648452 XTUBVPAMOHYFAP-UHFFFAOYSA-N 466.423 5.565 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc(C(=O)Nc2ccccc2OC)c1C 778438 QXGDDLPIOZFOES-UHFFFAOYSA-N 493.368 5.663 0 40 JKAB Cc1ccc(O)c(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)c1 865625 RRZBTBJBAGWWJI-BBRMVZONSA-N 450.848 5.463 0 40 JKAB COc1ccc2cc(CN(Cc3ccco3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 883248 LTVDATXLFVGMPA-UHFFFAOYSA-N 453.951 5.182 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 907828 FTJFHXAGTFILBW-UHFFFAOYSA-N 455.627 5.264 0 40 JKAB CCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)c1sc2ccccc2c1Cl 929274 KRTNGRARBPWWAJ-UHFFFAOYSA-N 458.967 5.953 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2C)cc1 1331593 JMLMCMHHYKZVOU-GDLZYMKVSA-N 496.632 5.893 0 40 JKAB Cc1ccc(CN(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(C)cc2)cc1 1333111 GMWKTMCKZAHADL-AREMUKBSSA-N 468.532 5.255 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2cccc(C)c2C)s1 1365954 XYGXMFWKTGKBKW-FQEVSTJZSA-N 452.542 5.759 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=O)Nc2ccccc2F)cc1 1371070 WOZRDANMZMQPCQ-UHFFFAOYSA-N 459.521 5.527 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3Cl)C(=O)NCc3ccccc3)c(=O)[nH]c2c1 1371361 KBYSLXCJIQDYGI-UHFFFAOYSA-N 459.977 5.710 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)c1ccc(Cl)cc1Cl 1772404 DVJOLKDCUCYQOB-UHFFFAOYSA-N 477.299 7.265 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Br 2135303 BKNFNKXJVDSBIP-UHFFFAOYSA-N 493.467 5.564 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2248148 NBKNXIXBVGYZBR-UHFFFAOYSA-N 459.615 5.337 0 40 JKAB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1-c1ccc(Cl)c(Cl)c1 2255513 UIKAIAXBJDHWGF-UHFFFAOYSA-N 480.330 5.532 0 40 JKAB CSc1nc2n(n1)[C@H](c1cccs1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccc(C)cc1 2256234 JDSCHKTVGJTMOA-FGZHOGPDSA-N 479.030 6.583 0 40 JKAB O=C(CSc1nc2ccccc2o1)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl 2285557 UYJCVYPHYQFGDN-UHFFFAOYSA-N 457.338 6.096 0 40 JKAB CC(C)(C)OC(=O)N[C@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)c1ccccc1 2422151 HTCMFFITQWJTNB-NRFANRHFSA-N 469.921 5.107 0 40 JKAB CCN(CC)c1ccc(NC(=O)Cn2c([C@@H](C)NC(=O)c3ccccc3)nc3ccccc32)cc1 2625701 DGBMPKRZFCDWPY-HXUWFJFHSA-N 469.589 5.012 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)nc3ccccc3c2=O)cc1 2632386 DMYQZRABLBQIFQ-SFHVURJKSA-N 498.633 5.937 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3c(oc4ccccc43)c2=O)cc1 2713466 BGCHSGLEDPFVKS-UHFFFAOYSA-N 499.592 5.547 0 40 JKAB CCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc(C(C)C)cc1 2717599 QQMHXFSPYPDRGX-HSZRJFAPSA-N 456.652 5.480 0 40 JKAB COc1ccccc1NC(=O)CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(F)cc1 2721616 FOAQQAURXPVIMI-UHFFFAOYSA-N 498.557 5.053 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(C)cc4)cs3)c3ccccc3n2)cc1 2740551 UVXMXNXEFMWISF-UHFFFAOYSA-N 465.578 6.985 0 40 JKAB CCOc1ccc(-n2c(S)nnc2-c2cccc(COc3ccc(Br)cc3)c2)cc1 2793708 CDIMDDYWNKEXMR-UHFFFAOYSA-N 482.403 5.963 0 40 JKAB O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)NC(c1ccccc1)c1ccccc1 3248830 XRVUXOYYXMGCCF-UHFFFAOYSA-N 484.602 6.087 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(OC(F)F)cc1 3257135 NHYIFWKYIMNOPY-UHFFFAOYSA-N 481.377 5.241 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)Nc1ccccc1F 3271173 JHHUWHYLIFYNFM-UHFFFAOYSA-N 489.414 6.083 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(Br)c(Br)s2)CC1 3288054 JRIDOLDZRBTGMV-UHFFFAOYSA-N 478.637 5.197 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1Cl 3294101 GRIJMTIJEKSLDN-QGZVFWFLSA-N 487.021 5.940 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)N1CCCc2ccccc21 3363067 RCXADLLSECNVDL-UHFFFAOYSA-N 474.655 5.245 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)NCCc1ccc(Cl)cc1 3370408 DSYBGZMSTXGKFD-UHFFFAOYSA-N 451.954 5.540 0 40 JKAB C[C@H](Nc1cc(Cl)ccc1Sc1ccccc1)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 3476715 LYTFVSLPTLZLFU-CABCVRRESA-N 482.074 7.087 0 40 JKAB CC/C(=C/C=C/[C@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@H]1O[C@@H]([C@H](C)C(=O)O)CC[C@@H]1C 4016151 HSZFOQSMGNAIJM-RBKVLVEGSA-N 465.634 6.213 0 40 JKAB Cc1cccc2cc([C@@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc12 4171893 MEYXORNUOZZYNQ-FQEVSTJZSA-N 451.935 5.330 0 40 JKAB aggregator O=C(Oc1ccc(Br)cc1)C1=C(C(=O)Oc2ccc(Br)cc2)CCC1 4972390 DVYJSUCZVNNZAC-UHFFFAOYSA-N 466.125 5.203 0 40 JKAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)c1 5948429 RSZCYWWLMHOFKH-UHFFFAOYSA-N 477.611 5.888 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1OC 6135407 SBGJWKIAQZNEAK-UHFFFAOYSA-N 488.613 5.504 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1ccc2ccccc2n1 6159042 GUOSZJMTLLODDW-UHFFFAOYSA-N 483.014 6.524 0 40 JKAB CS(=O)(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccccc1F 6161711 GITHPRASIAIGIU-QFIPXVFZSA-N 495.963 5.098 0 40 JKAB CN(Cc1ccccc1)C(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 6878756 MBHRUCZQSITTKU-IRXDYDNUSA-N 483.321 6.122 0 40 JKAB Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)Nc1cc(Cl)ccc1Cl 8444182 OGAFMOHANMLTKC-UHFFFAOYSA-N 476.190 8.076 0 40 JKAB C[C@H](Sc1nnc(CNc2ccc(Cl)cc2)n1C)C(=O)N(c1ccccc1)c1ccccc1 8446167 GOOHMPAFXQUQOF-SFHVURJKSA-N 478.021 5.926 0 40 JKAB CC(C)Sc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)n1 8613821 XFVIKHZWOJLGIU-UHFFFAOYSA-N 466.950 5.881 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)Nc1ccccc1Cl 8750130 UVAXLKQFGGFBEA-UHFFFAOYSA-N 470.381 5.482 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCc2c[nH]c3ccc(C)cc23)cc1 8757791 FIFSCOKIXBIDHI-QRQIAZFYSA-N 490.607 5.406 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCc2ccccc2)CN1c1ccccc1Br 8758252 DQDPZNOFFBHZRD-LJQANCHMSA-N 460.375 5.562 0 40 JKAB COc1ccc([C@@H]2Oc3c(ccc4cc(OC)c(OC)cc34)-c3cc(OC)c(OC)cc32)cc1 8782735 YVWNXSFVLAPWCA-MHZLTWQESA-N 458.510 6.032 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1c(C)cc(C)cc1C 8832252 ISTRXXQXISDUNP-AATRIKPKSA-N 453.174 5.797 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2c(C)cccc2C)CC1=O 8871333 XKHZUEZSAICTPG-HSZRJFAPSA-N 483.612 6.041 0 40 JKAB COc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)cc1OC 8964941 MJOGFBHYJJQQRL-NRFANRHFSA-N 491.487 6.048 0 40 JKAB Nc1c(C(=O)C23CC4CC(CC(C4)C2)C3)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 8964944 LDBTZVJTGIYUQF-UHFFFAOYSA-N 456.533 6.963 0 40 JKAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CCN(Cc2c(F)cccc2Cl)CC1 9062746 ZOHDANOATDCMBZ-UHFFFAOYSA-N 484.974 5.726 0 40 JKAB CO[C@@H](C(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1Cl)c1ccccc1 9087782 DQSAXYRVTPDFCL-DHIUTWEWSA-N 483.793 6.168 0 40 JKAB Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cc1 9127125 HJQYMETZGPNIBS-UHFFFAOYSA-N 471.582 5.016 0 40 JKAB COc1ccc(-n2c(S[C@@H](C(=O)NC3CC3)c3ccccc3)nnc2-c2ccccc2OC)cc1 9209187 ICBUYFQUGGYCPI-XMMPIXPASA-N 486.597 5.064 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)cc2)cc1Cl 9237197 SCRYCBBZIZVNNV-VXKWHMMOSA-N 492.004 5.313 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccc(OCc2ccccc2)c1 9285323 LGJFFNRQFSYPGZ-UHFFFAOYSA-N 491.591 5.480 0 40 JKAB O=C(Nc1cccc(Cl)c1)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9295290 KPNKKLHLXCONQT-YADHBBJMSA-N 495.967 5.047 0 40 JKAB COc1ccc(N2N=C(C(C)=O)S[C@@]23C=CC(c2ccc(C(C)C)cc2)=NN3c2ccccc2)cc1 9301507 KCPNCSDYQARJRN-GDLZYMKVSA-N 496.636 6.409 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(Cl)cc1 9309543 KBCQHDSANLFBTC-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB c1ccc(C2CCC3(CC2)Oc2ccccc2[C@@H]2CC(c4ccc5c(c4)OCCO5)=NN23)cc1 9362739 KUJBBXCUFIJENV-QGJHECOESA-N 452.554 6.055 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(Cl)s4)cs3)cc2)C1 9367528 CFBWPCGVSQVQIN-ZIAGYGMSSA-N 496.079 5.444 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1OC 9509216 WANXZZBPKVWBSZ-AWEZNQCLSA-N 482.508 5.045 0 40 JKAB CCOc1ccccc1NC(=O)CSc1ccc(-c2sc(-c3cccc(OC)c3)nc2C)nn1 9577991 XXQAYJPYZCZLNP-UHFFFAOYSA-N 492.626 5.714 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Br)cc(C)c4OC)cc3n2)cc1 9892194 JZDSJGNUQTYJFC-UHFFFAOYSA-N 481.350 5.069 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)n1nc(NCc2cccs2)nc1NCc1cccs1 9907562 OJKDRJARNDKHEO-UHFFFAOYSA-N 464.403 5.621 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1 9910033 ZRFLTDXSZZJXCR-HXUWFJFHSA-N 491.638 5.425 0 40 JKAB Fc1ccc(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(Cl)cc2)c(Br)c1 9969690 XUONOIGCBVARTP-NRFANRHFSA-N 464.165 7.251 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)NCc1ccc(Cl)cc1 9983443 JVXFQXCDFZNYSM-UHFFFAOYSA-N 450.372 5.667 0 40 JKAB CN1C(=O)C(Sc2nnc(NC[C@H]3CCCO3)s2)=C2CCCC[C@]21c1ccccc1Cl 9995194 OQTTTYPXQDLPAT-PEBXRYMYSA-N 477.055 5.070 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)nn12 10010307 DHAPVMCFWXKZGA-SDNWHVSQSA-N 471.542 5.336 0 40 JKAB CC(=O)NCCc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 10022020 SKUUTYLRDBIGNJ-KRWDZBQOSA-N 497.064 5.756 0 40 JKAB CCOCCCn1c(SCc2nc(-c3cccs3)oc2C)nc2sc(C)c(C)c2c1=O 10392789 AWILGLWHXBTUGH-UHFFFAOYSA-N 475.661 5.819 0 40 JKAB O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc(C(=O)c2ccccc2)cc1 11617076 KRTCCGQUDIJZIE-UHFFFAOYSA-N 450.519 6.152 0 40 JKAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3Cl)N3CCCCCC3)no2)cc1 11905409 UDHZIBAJAONAJF-QHCPKHFHSA-N 453.970 5.351 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1cc(-c2ccccc2)nc(C)n1 12017040 GXUGTUSPYQJKLR-UHFFFAOYSA-N 489.622 6.088 0 40 JKAB Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)[C@H](C(=O)NC(C)(C)C)c2ccccc2Cl)no1 12491636 NRGSOZCWCSUEAA-DEOSSOPVSA-N 496.995 5.044 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3cccc4ccccc34)(N3CCCC3)C(C)(C)C)ccc21 12524698 UCACOGGHZFVBFP-PSXMRANNSA-N 493.635 8.935 0 40 JKAB O=C(COc1ccc(Nc2ccccc2)cc1)OCC(=O)N(Cc1ccccc1)Cc1ccccc1 12551734 AKBZZMCBDQYKBW-UHFFFAOYSA-N 480.564 5.581 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCc3nnc(-c4ccc(Br)cc4)o3)c2n1 12650644 QYNBYCCNNRCKDU-UHFFFAOYSA-N 465.134 6.242 0 40 JKAB CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CC[C@H](C)OC(=O)Nc1ccccc1 12657571 YELQRGZMVJTXOF-FOOQTJFMSA-N 451.695 8.929 0 40 JKAB biogenic COc1ccc(OC)c(-c2csc3nnc(SCC(=O)Nc4ccc(C)c(Cl)c4)n23)c1 12878897 LSKWLBDOCFGATF-UHFFFAOYSA-N 474.995 5.168 0 40 JKAB COc1ccccc1N(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13024982 JTIDVNIWLVISNU-HSZRJFAPSA-N 452.938 5.389 0 40 JKAB CCCN(Cc1ccccc1)Cn1nc2n(-c3ccccc3C)c(=O)c3ccccc3n2c1=S 13073525 FGSZSLAJXSDRMW-UHFFFAOYSA-N 469.614 5.348 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CN1CCN(c2ccccc2C)CC1 13073764 RUSRXNFTPRQYTG-UHFFFAOYSA-N 498.048 5.314 0 40 JKAB O=C(Cc1sc(Nc2ccccc2)nc1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 13101538 IUFIJMINYOGNKW-UHFFFAOYSA-N 472.589 5.584 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 13498622 FACOPNJIVSBWAP-DEOSSOPVSA-N 480.657 5.200 0 40 JKAB Cc1cc2cc(CN(C3CCCCC3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C 13498969 JIGCSUOOOSSTNJ-SANMLTNESA-N 488.636 5.305 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)Nc3ccccc3Cl)cnc2n1Cc1cccc(Cl)c1 13509818 FVMORGYDXNHLEY-UHFFFAOYSA-N 482.415 7.081 0 40 JKAB COc1cccc(NC(=O)CSc2nc(C34CC5CC(CC(C5)C3)C4)nc3sc(C)c(C)c23)c1 13510514 GPVFVILMWQZIIX-UHFFFAOYSA-N 493.698 6.515 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccs5)nc4c32)cc1 13786332 PIFANXCOKQRVJE-JOCHJYFZSA-N 462.534 6.301 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccc(Cl)c(C)c1 13896005 WWNXTSVRMCEASG-JCMHNJIXSA-N 463.917 5.459 0 40 JKAB CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(c3ccccc3)Nc3nc4ccccc4n32)cc1 13957737 GZRSZMMLVTXFIW-AREMUKBSSA-N 453.542 5.814 0 40 JKAB O=c1[nH]c(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)nc2scc(-c3ccccc3)c12 14129090 BUBSQVOIBIHCNK-FQEVSTJZSA-N 459.571 5.150 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 14271969 KQCMYSIMQKKICS-UHFFFAOYSA-N 458.699 5.567 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1 14273176 IEWOUZBYJIFUCV-UHFFFAOYSA-N 450.288 5.483 0 40 JKAB Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3o2)c1 14274272 RCBXGOMDTWAUEZ-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cccc(Cl)c1N1CCOCC1 14278921 OTVBTQXMXZQUQL-FNORWQNLSA-N 477.775 6.395 0 40 JKAB COCc1cc(C)nc2sc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c(-n3cccc3)c12 15107977 LUDXFJZGHGHEOW-UHFFFAOYSA-N 470.476 6.278 0 40 JKAB O[C@@H]1C[C@H](c2ccc(Br)cc2)N[C@@H](c2ccc(Br)cc2)[C@@H]1c1ccccc1 16102123 FXLMKLWTDDMCBW-ODAXIHTASA-N 487.235 6.132 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(NCc4ccc(F)cc4)s3)cs2)cc1OC 16335929 LTAVIXARDFBNFH-UHFFFAOYSA-N 474.608 5.722 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 16347694 XTWJPFWPXUGJHB-UHFFFAOYSA-N 462.578 6.332 0 40 JKAB O=C(Cc1cccc2ccccc12)NC[C@@H]1CCC[C@@H](CNC(=O)Cc2cccc3ccccc23)C1 16526279 VQRKIUHDGCXSTQ-DNQXCXABSA-N 478.636 5.817 0 40 JKAB Cc1ccc(C)c(NC(=O)Cc2nc(Cn3cnc4scc(-c5ccccc5)c4c3=O)cs2)c1 16617030 HOEWGKHOKCBRKI-UHFFFAOYSA-N 486.622 5.428 0 40 JKAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2Cl)CC1 16681591 WPVFMLKCXGYNDF-UHFFFAOYSA-N 487.456 5.415 0 40 JKAB COc1cc(C(=O)Oc2cc(-c3cccc(C)c3)c3oc(=O)sc3c2)cc(OC)c1OC 16750238 CPBGEBPKUBSBFE-UHFFFAOYSA-N 452.484 5.075 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 16789018 ILYGDXROWCFQOJ-UHFFFAOYSA-N 470.381 6.225 0 40 JKAB COc1ccc(-c2nnc([C@H](C)Sc3nnc(N4CCCCC4)n3-c3ccccc3)o2)cc1 19363770 FVFSMVJNRFOXEV-KRWDZBQOSA-N 462.579 5.170 0 40 JKAB Cc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 19856683 MCLJVEHXIGRCJI-UHFFFAOYSA-N 485.049 6.223 0 40 JKAB CCCCCOC[C@@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 20035629 JXCHTTSTLBHUOM-MPMWTEJESA-N 478.998 5.211 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 20112783 CISBTYITTNOVLM-GOSISDBHSA-N 474.985 5.169 0 40 JKAB O=C(OC1CCCCC1)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1 20412243 JLZMWVSATPFVCR-UHFFFAOYSA-N 495.826 5.719 0 40 JKAB Cc1ccc(N(CC(=O)N(C)Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 20459721 QXJRKNIJGYGAFB-UHFFFAOYSA-N 491.440 5.464 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)N=C1c1ccc(OC)cc1 20578245 CSBCNCUWDREHSY-UHFFFAOYSA-N 464.635 5.681 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)CC2)cc1 21124413 JLBNSGLXVREUTC-UHFFFAOYSA-N 482.411 5.771 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)c(F)c1)c1cc(I)ccc1Cl 21577811 HCIRPERQSJONPB-UHFFFAOYSA-N 458.702 5.326 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(Cl)cc2Cl)CC1 21578317 FYDCMYWETATMDC-UHFFFAOYSA-N 484.811 5.113 0 40 JKAB Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(oc3ccccc32)c(=O)n1CCC(C)C 21658252 VSPXATLCESWHDI-UHFFFAOYSA-N 494.016 7.098 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccc(C)cc4)c(Cl)c3-c3ccc(C)cc3)n2)cc1 22707944 ZVLRPNHETOCLDX-UHFFFAOYSA-N 472.013 7.609 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccccc4Br)cc3n2)cc1 22741266 LYQFPIWIRNPXDK-UHFFFAOYSA-N 483.797 6.431 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)cc(Cl)c4o3)ccc2C)c1 22741527 BDRDMYIDECSNCT-UHFFFAOYSA-N 484.408 6.854 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1cc(C2CC2)nn1-c1ccccc1 23076643 RSCZOVQYIKRDIM-UHFFFAOYSA-N 474.565 5.213 0 40 JKAB CC(=O)NCc1ccc(-c2nc(NC(=O)c3oc4c(ccc5ccccc54)c3C)sc2C)s1 23151200 NGSFXWFZJQAOFA-UHFFFAOYSA-N 475.595 6.276 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1C 27299803 QTRDMUHZQVDJPE-UHFFFAOYSA-N 459.593 7.280 0 40 JKAB Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)[C@H](C)Oc1cccc(Br)c1 28247322 JDINQIOFQNDPHQ-SFHVURJKSA-N 478.390 5.870 0 40 JKAB c1ccc(OCCCOc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1 28616736 ZVPNJHXFZZYVIP-UHFFFAOYSA-N 467.616 5.100 0 40 JKAB Cc1cccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1 32115508 RECNGBWAORTJMR-UHFFFAOYSA-N 487.915 5.627 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(/Cl)c1ccccc1)NCCCN1CCOCC1 33401451 QOWMKBMYMQFTQB-URMAKSPSSA-N 465.361 6.051 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 33699436 BLQJVMYIMGUTFB-UHFFFAOYSA-N 494.290 7.222 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 35241068 ZFQAOMAQGURLNJ-RKVCDUFXSA-N 480.004 6.716 0 40 JKAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)[C@H]2CSCN21 35374700 YCDBGHICHCSZPN-CHQSNSNVSA-N 491.012 5.167 0 40 JKAB CCn1ncc(/C=C2\Sc3nnc(C(F)(F)Cl)n3N=C2c2ccc(Cl)cc2Cl)c1C 35667935 CYFFBPDZDXPXQS-NSIKDUERSA-N 489.766 5.797 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 37100528 SKWINKWHSADLLS-AREMUKBSSA-N 477.530 6.241 0 40 JKAB OCCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21 38245886 CMMUJJHJYMYOJR-UHFFFAOYSA-N 492.885 5.648 0 40 JKAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)Nc1nc2ccccc2s1 40050664 GCKIPXZDRMIXJN-UHFFFAOYSA-N 456.571 5.407 0 40 JKAB COc1ccc2cc([C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3C(F)(F)F)ccc2c1 40145441 SNTHQDZAMOWIKA-INIZCTEOSA-N 458.480 5.446 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCCc3cccc(C)c3)c2)cc1 44843072 RTQJFCSIMLJGRZ-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB Fc1ccccc1C1=NN2[C@@H](C1)c1ccccc1OC21CCN([C@H]2CCCc3ccccc32)CC1 51329981 FUFWQEOWCIULRS-NSOVKSMOSA-N 467.588 6.239 0 40 JKAB Cc1cccc(C)c1NC(=O)Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21 59109408 JBFDNLDPDOPFTC-UHFFFAOYSA-N 453.258 5.404 0 40 JKAB CCOC(=O)C(=Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1)C(=O)OCC 59485145 LXOARONOSCURGY-UHFFFAOYSA-N 497.769 5.200 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccccc3Cl)nc3ccccc3c2=O)cc1OC 67207024 PAWPHHJGSQGYSR-UHFFFAOYSA-N 466.946 5.031 0 40 JKAB Cc1cccc(Cl)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1 67689407 QGDHARIZBOYHFN-UHFFFAOYSA-N 484.408 5.791 0 40 JKAB CC(C)c1c(C(=O)NC[C@@H]2CCCCN2Cc2ccccc2)cnn1-c1ccc(C(F)(F)F)cn1 68787545 SGGICGDAXHWBSV-NRFANRHFSA-N 485.554 5.194 0 40 JKAB Cc1ccc(-c2c(C3=NN(C(=O)C(C)C)[C@H](c4ccccc4C)C3)c(=O)[nH]c3ccccc23)cc1 78996524 LDSIGFPYPQWVGM-SANMLTNESA-N 463.581 6.146 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5[C@H](C)[C@H](C)CC[C@@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2[C@]1(C)C(=O)O 85978342 YJBVHJIKNLBFDX-HAUZXYJOSA-N 498.748 7.660 0 40 JKAB in-man CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 95483653 ILOGOOOAUQKWMJ-ZLNRFVROSA-N 477.358 5.063 0 40 JKAB O=C(NC[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95750631 BAFGGIURIPOBEL-DEOSSOPVSA-N 477.560 6.136 0 40 JKAB O=S(=O)(Cc1ccccc1)N1CCC[C@@]2(CCCN2Cc2ccc(-c3ccccc3)cc2)C1 96214613 WHTGPUVNEWDLOY-NDEPHWFRSA-N 460.643 5.314 0 40 JKAB Cc1cc2c(cc1C)N[C@@H](c1cc3c(cc1Br)OCO3)C1=C(O)CC(C)(C)CC1=N2 102498968 HBHCYSMVPQQGDU-QHCPKHFHSA-N 469.379 6.666 0 40 JKAB CC[C@H](C)c1ccc([C@@H](CC)NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 102572765 JAJAKRKUJBFAGW-JQLHLFCSSA-N 499.497 6.117 0 40 JKAB O=C(COC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2)Nc1ccc(Cl)cc1C(F)(F)F 104599201 BSRXGHGOEBESSR-NHNLOJCESA-N 491.937 6.379 0 40 JKAB O=C1S/C(=C\c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1 106681271 NJEBIJKWNQVDSV-CFRMEGHHSA-N 493.415 7.233 0 40 JKAB C[C@H](NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)[C@@H]1C[C@H]2CC[C@H]1C2 108839456 XGUCSWIMCGMIPP-BOSXTWCSSA-N 485.719 5.485 0 40 JKAB C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4CCC[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C 118913373 YTKFJFURRMATBD-YUDRKESPSA-N 494.763 9.084 0 40 JKAB Cc1c(NC(=O)COC(=O)c2ccc(Cl)cc2Cl)ccc(Br)c1Cl 138610103 XKILVLXKAVPYTO-UHFFFAOYSA-N 451.531 5.513 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 216370734 LDKBSVBIUPZCEN-MUUNZHRXSA-N 484.621 5.648 0 40 JKAB Cc1cccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222549181 DTWFUYVHUYYMNO-HHHXNRCGSA-N 495.038 5.742 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 222837107 NNOBESZJRGKCFU-RUZDIDTESA-N 483.439 5.539 0 40 JKAB C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)CCCC2 222925261 UVLHGVHDSUAVNN-LJQANCHMSA-N 483.033 5.292 0 40 JKAB CC(C)CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223069259 LRGIVLISJHUKIN-MUUNZHRXSA-N 456.630 5.422 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccc(C)cc1 223206750 QEERQQADNVUIQP-RTBURBONSA-N 491.495 5.572 0 40 JKAB O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223217305 HTSPNIDOCJQKHB-GDLZYMKVSA-N 496.582 5.161 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 223311186 YEWVHMKUWYOWIU-WNCULLNHSA-N 472.629 5.237 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 223429843 OVAJHALHHDWPIP-YWEHKCAJSA-N 488.697 5.950 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 223495094 UROUVWSPBIUYOF-SFHVURJKSA-N 470.557 5.233 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223585408 AOJSXICBWNZEDG-QFIPXVFZSA-N 463.449 5.875 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 223937435 HFHYOZPYBACEII-OAHLLOKOSA-N 483.823 5.502 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 223979327 NUZBEZGFBZOPCH-AREMUKBSSA-N 495.088 5.740 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224064132 XNVDLBDTUUTYFF-QHCPKHFHSA-N 459.030 5.102 0 40 JKAB Cc1cc(C)cc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 224074130 ZKSSXQKWBKNOQI-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224143724 CNPCXAGDAANWDU-HSZRJFAPSA-N 457.014 5.202 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)c1 224322744 VONRADJAOAKINY-IZZNHLLZSA-N 483.593 5.922 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 224351255 GMRDUCXHPXPEKK-FTJBHMTQSA-N 474.029 7.043 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224409141 BEIPCDJZYWDAJL-SFHVURJKSA-N 465.421 5.179 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 224448831 JXLFGRAKDOCMQE-QHCPKHFHSA-N 491.459 5.855 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)nc1 224487028 MIXVSJJSJYFAGP-PKTZIBPZSA-N 490.430 5.515 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccc(C(C)(C)C)cc1 224525308 OKDUVFCVRJHYMA-UHFFFAOYSA-N 490.619 6.063 0 40 JKAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccc(C)cc2)cc1 224699740 UPXCLQZJDNOXRC-SXOMAYOGSA-N 484.625 5.807 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224805535 SMRDZCDMCDHHDG-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)c(OC)c1 224817654 FMCITUUGDYUYJY-DNQXCXABSA-N 492.004 5.115 0 40 JKAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878954 ZMJXCLFNFYNEBW-GOTSBHOMSA-N 490.972 5.107 0 40 JKAB COc1cccc(CN(C(=O)COc2cccc3ccccc23)[C@H](C)C(=O)NC2CCCCC2)c1 224947532 GPHQLTVKKVSOBA-OAQYLSRUSA-N 474.601 5.093 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224987294 ONXGJLIUIPOOGJ-NDEPHWFRSA-N 472.604 5.376 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1Cl 225127252 SFWVHXIRTOBCRI-DHIUTWEWSA-N 496.080 6.063 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 225145282 VTPJAGONFPUEAU-GOSISDBHSA-N 477.045 5.579 0 40 JKAB O=C(COc1ccc(Cl)cc1)N1CCS/C1=C/c1csc(NCc2ccccc2)n1 225256587 UGLLICRYXQVREF-CIAFOILYSA-N 458.008 5.361 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 225366893 JPDBCWLNQUUVEN-NDEPHWFRSA-N 491.075 6.137 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 225515137 JSIZKASVKOHRFL-AREMUKBSSA-N 499.001 5.717 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 225528738 RPTLJYZVCXZUGD-WMZHIEFXSA-N 461.071 5.604 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225615526 DGTYZZLTPNRVNJ-HHHXNRCGSA-N 477.048 5.782 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1snnc1-c1ccc(Br)cc1 225786281 KVHMAXPXLVAVAF-UHFFFAOYSA-N 450.361 5.487 0 40 JKAB Cc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225789474 ZQKQLIYYUMJFOA-INIZCTEOSA-N 473.019 5.113 0 40 JKAB FC(F)(F)c1cccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c1 225825306 UMBKPZKRSSDUPI-UHFFFAOYSA-N 457.275 5.005 0 40 JKAB CCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 231430225 ZZZLLODXUVPFQJ-UHFFFAOYSA-N 485.049 5.143 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=Cc4c(ccc5ccccc45)N2[C@H]3C(=O)c2ccccc2)cc1 248132357 XRMGIPUNQCJPDW-XFTNXAEASA-N 484.555 5.421 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 248260958 MJIMMXRDPQQIMF-CHCBTGSZSA-N 482.605 5.337 0 40 JKAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)C3(c4ccccc4F)CCOCC3)C2)n1 257201687 AIOOLSUNUXDDPX-OAQYLSRUSA-N 474.576 5.351 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2ccc3[nH]ccc3c2)C1 257222191 DSHZQRBBZQSGBW-KAYWLYCHSA-N 490.003 5.205 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC(c4nccnc4Oc4ccccc4C)CC3)CCOCC2)c1 257231958 GIVCHINUPADZGE-UHFFFAOYSA-N 471.601 5.340 0 40 JKAB O=C(c1ccc(OCCN2CCCC2)cc1)N1CCC[C@@H]1c1cncc(Cc2cccc(Cl)c2)n1 257266640 MDVPNFLNNICYIC-HHHXNRCGSA-N 491.035 5.173 0 40 JKAB C[C@]1(NC(=O)Cc2ccc(F)cc2)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(Cl)cc2)C1 257307438 SYQCTDKRTBEDQY-XNSYCPOSSA-N 472.387 6.843 0 40 JKAB CC[C@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260939152 QKZGKJIWBYJDIF-OPAMFIHVSA-N 499.048 5.342 0 40 JKAB CCn1c(-c2ccc(Cl)c(Cl)c2)c(C)s/c1=N\C(=O)c1ccc(OC)c(OC)c1 408564614 ZWWUXAUXTHKGLO-FLFQWRMESA-N 451.375 5.610 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)ccc1OCc1ccc2c(c1)OCO2 408635161 XLQVAWGPTBFLTQ-FMCGGJTJSA-N 477.494 5.362 0 40 JKAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)CC1=O 408638397 CBXASOQYPNISQX-MRXNPFEDSA-N 455.341 6.086 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)c1 408679811 HDPFPWXUULGIMD-QYVRTBTHSA-N 498.582 5.952 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(OCc4ccccc4)cc3)C(=O)[C@H]2C1 408682707 LGDFJZNAJZPRAE-ZCYQVOJMSA-N 466.537 5.364 0 40 JKAB O=C(Nc1ccccc1F)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1 408698220 MILLHBVKQWZRTJ-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1 408699401 UBNBAQBEGSHNNG-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2cc(Cl)ccc2C)n1 408699585 UZPYDKOASSHUFD-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB O=C1c2ccccc2C(=O)N1CCN(C(=O)Nc1cccc2ccccc12)c1cccc2ccccc12 408723816 QXZHJVXFTMXVSF-UHFFFAOYSA-N 485.543 6.328 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3\N=C(c4cccc(Br)c4)OC3=O)cc2)cc1 408764241 SOBDRSHCZWNSKW-BKUYFWCQSA-N 478.298 5.021 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c(Br)cc1O[C@H](C)CC 408901657 GZYIPBYFHIXRDQ-MQMKENTISA-N 476.392 6.266 0 40 JKAB Cc1ccc(CNC(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409006137 MMHLTKDEEWUDHF-UHFFFAOYSA-N 491.440 5.118 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1 409008233 WWQSNPWORCFQRD-LLVKDONJSA-N 472.781 6.209 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)c(C)c1 409110598 FGZMRXLFXOVAFF-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(-c3ccc(C)cc3)c(=O)c2c1C 409112441 GNDUOSZUHQMCMS-UHFFFAOYSA-N 477.655 5.974 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccc(Cl)cc3)c3ccccc23)C(=O)N1Cc1ccccc1 409126261 FDBXBXCHVCQIGA-XYGWBWBKSA-N 488.996 6.610 0 40 JKAB Cc1cc(Br)c(NC(=O)Cn2nc(COc3ccccc3C)oc2=S)cc1C 409176234 ZCAMIVUQYWTUHP-UHFFFAOYSA-N 462.369 5.111 0 40 JKAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409181791 DYAUEMVECZLFCH-SMCZIWJPSA-N 479.624 6.374 0 40 JKAB Clc1ccc(OCc2cccc3ccccc23)c(CNc2ccc(Br)cc2)c1 409204226 DQTAGKAFCBATNW-UHFFFAOYSA-N 452.779 7.447 0 40 JKAB Clc1cccc(COc2ccc(CNc3ccc(Cl)c(Cl)c3)cc2Br)c1 409206654 ZMCPJTTYXDWKOI-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C/c3ccc4c(ccn4Cc4cccc(F)c4)c3)C2=O)cc1 409229954 WEAQGDPOSVZQOA-YZSQISJMSA-N 486.568 6.252 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409387586 ARDYBIYLNNZQMZ-MRXNPFEDSA-N 469.434 5.465 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccc(F)cc2)cc1 409409285 GTZDIYNRFUICBN-UHFFFAOYSA-N 496.482 5.077 0 40 JKAB COc1cc(C2=Nc3ccccc3N[C@](C)(c3cc(OC)c(OC)c(OC)c3)C2)cc(OC)c1OC 585145626 GYNFYMAPAMSCTF-NDEPHWFRSA-N 492.572 5.590 0 40 JKAB COc1cccc(C(=O)N2CCCCCCN(Cc3ccc(OC)c(OC)c3)Cc3ccccc32)c1 643563000 BXVCNXJWGWLMID-UHFFFAOYSA-N 488.628 5.935 0 40 JKAB Cc1cc(Oc2ccc(Cn3nc(C)c4c(C(=O)O)cc(-c5ccco5)nc43)cc2)cc(C)c1Cl 1384259514 LTAWGVCXLNOXJX-UHFFFAOYSA-N 487.943 6.809 0 40 JKAB CCC(C)(C)[C@H]1CCc2oc3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc3c2C1 645622 XLBVRSRQQGMDQS-HNNXBMFYSA-N 476.436 6.537 0 40 JKAB Cc1cccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccccc2)c1 648585 YISCDDQWXBAQQA-UHFFFAOYSA-N 457.603 5.535 0 40 JKAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccc(Cl)cc2)CCC(C)CC1 655611 MSBWJPGHFBWVSV-UHFFFAOYSA-N 479.020 6.780 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)N[C@H](C)c4ccccc4)sc3n2)cc1 663415 ABGDZTGIJDTUMB-CYBMUJFWSA-N 471.504 6.064 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nc3ccccc3c2=O)c1 783645 XBMRVNJBMNOMGB-UHFFFAOYSA-N 486.380 5.432 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 878457 CTETZCCCIAOZAZ-UHFFFAOYSA-N 472.614 5.338 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 882857 YLEYOASVQXVYNI-UHFFFAOYSA-N 463.872 5.219 0 40 JKAB CCOc1cc(NC(=S)NCc2ccccc2)c(OCC)cc1NC(=O)c1cccc(C)c1 928871 JPHWIFKTQUPUDO-UHFFFAOYSA-N 463.603 5.531 0 40 JKAB Cc1cc(Oc2coc3cc(OCC(=O)NC4CCCCC4)ccc3c2=O)cc(C)c1Cl 956112 LSRNFYSMPULFCM-UHFFFAOYSA-N 455.938 5.683 0 40 JKAB CCOC(=O)N1CCN([C@@H](c2cccc(F)c2)c2cc(CC)sc2NC(=O)c2ccccc2)CC1 1298771 UOHGCTOCFKBFAU-DEOSSOPVSA-N 495.620 5.565 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 1331821 YXQDYVYAISHHLC-SANMLTNESA-N 458.558 5.521 0 40 JKAB Cc1ccc(Cn2cnc3c(NS(=O)(=O)c4cc(Cl)ccc4Cl)c(C)c(C)cc32)cc1 1388491 BRSHZASNVPOAFT-UHFFFAOYSA-N 474.413 6.117 0 40 JKAB O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1ccc(OCc2cnc(Cl)s2)cc1 1402049 RYMMTZJQSXDSJB-UHFFFAOYSA-N 464.874 5.075 0 40 JKAB CCCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc2c1 1770057 YCIIFYLDCDBLJO-HNNXBMFYSA-N 464.436 6.023 0 40 JKAB Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4ccc(Cl)c(Cl)c4)ccc3c2=O)c1 1774657 IPZADQWIMOLHAV-UHFFFAOYSA-N 455.293 6.728 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCC4)c1 1896612 RZLIMJQGNMNIEX-UHFFFAOYSA-N 467.015 5.873 0 40 JKAB NC(=O)c1c(NC(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 2050148 DXLSICWYOBVIAM-UHFFFAOYSA-N 499.864 5.042 0 40 JKAB CC(C)Cc1ccc([C@@H](C)C(=O)Nc2cc(C(=O)Nc3ccc(F)cc3)ccc2Cl)cc1 2069828 BFOBTIHGXXNIRA-QGZVFWFLSA-N 452.957 6.672 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCc4ccc(Cl)cc4Cl)c23)CO1 2226612 ZMZXIUWPIDPQDX-HXUWFJFHSA-N 471.500 7.254 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(C)cc4)N2N1)[C@@H](c1ccc(Cl)cc1)Oc1ccccc13 2249930 IOUQYPYAIPJQRX-BJKOFHAPSA-N 473.001 6.143 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 2333975 UEAJHTXIHJTBCI-NRFANRHFSA-N 488.496 5.309 0 40 JKAB COc1ccc([C@H](NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)cc1 2371567 LUPXDMDXJKQHFU-MUUNZHRXSA-N 479.686 7.133 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1C[C@H]1CCCO1 2408467 WEENWXAMYWFAAR-YJYMSZOUSA-N 464.732 5.477 0 40 JKAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)cc(Cl)c2)cc1 2410286 PXNCZUOSBULVFR-UHFFFAOYSA-N 475.357 5.490 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1ncnc2sccc12 2679465 PMRWOPFTCGBZEN-UHFFFAOYSA-N 485.612 5.336 0 40 JKAB aggregator Cc1cccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2cc(C)ccc2O3)c1 2691504 XMCNCRDTTXJXQE-UHFFFAOYSA-N 471.557 6.327 0 40 JKAB Cc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccc(Cl)cc2)cc1C 2699224 CVKNXIWGKXGCKC-UHFFFAOYSA-N 497.041 6.408 0 40 JKAB O=C1CN(C(=O)c2ccccc2Br)[C@@H](c2ccc(F)cc2)c2cc(Cl)ccc2N1 2724550 PDVJULDXTAHZOS-NRFANRHFSA-N 473.729 5.426 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@H](CC)C2 2754426 QEQFJBJDVRSDJR-STQMWFEESA-N 470.418 6.153 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)c3sc4cc(OC(F)F)ccc4c3Cl)CC2)cc1 2792633 BINWVFSGCOREEC-UHFFFAOYSA-N 464.921 5.321 0 40 JKAB CCOc1ccc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1 3207308 SGRDNVCTHUYPFW-UHFFFAOYSA-N 452.351 5.612 0 40 JKAB CCCCCCNC(=S)c1c(-c2ccccc2)c2c3n(c(-c4ccccc4)nn13)CCCC2 3226988 TVYOJPMCTSYIMF-UHFFFAOYSA-N 456.659 6.652 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1cccnc1 3262096 VGOXEDQLHRTJOT-IBGZPJMESA-N 483.641 5.524 0 40 JKAB COc1ccc(-c2nnc(SCc3ccc(C(C)(C)C)cc3)n2C2CCCCC2)cc1OC 3289275 MVQMQUDFUAKHMX-UHFFFAOYSA-N 465.663 7.057 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)c1ccc2c(c1)-c1ccccc1C2 3306458 ORZZSIQLNFJTKR-UHFFFAOYSA-N 456.929 5.504 0 40 JKAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)Oc3ccccc3)c2)cc1 3551435 BAXVSWQOALZLOY-UHFFFAOYSA-N 473.550 5.310 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)[C@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 4542488 DECWPTMALFXWDM-AMSOURPBSA-N 497.554 5.115 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2c(F)c(F)cc(F)c2F)cc1 8432624 YREIFNVBKSXTIM-IBGZPJMESA-N 479.271 6.370 0 40 JKAB Cc1cc(OCC(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)cc(C)c1Cl 8443197 YAOSMZHROZPLDE-UHFFFAOYSA-N 466.434 5.493 0 40 JKAB COC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)c1ccc2c(c1)OCO2 8455954 UMONYFIBVLSCEG-UHFFFAOYSA-N 463.555 6.230 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2)CN1c1ccccc1Cl 8606476 MUPPRFUROFCWCS-HXUWFJFHSA-N 459.977 6.069 0 40 JKAB O=C(Nc1cccc(F)c1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2 8635277 DDWZTYGGONVGRO-DOTOQJQBSA-N 471.454 5.324 0 40 JKAB biogenic,in-vitro CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCc1ccc(OC)cc1 8762627 SUHAQWYHLJGBDS-XPQTUKDRSA-N 457.655 5.745 0 40 JKAB biogenic CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4cccc5ccccc45)cc3)nc2c1 8832801 NPGOWYGXXMSYQQ-UHFFFAOYSA-N 479.605 6.576 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)ccc3O)nc2c1 8835193 HJEBTNZWCWGWBB-UHFFFAOYSA-N 489.597 5.979 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OCC 8869469 YRSWKHFTBFXPMS-VWLOTQADSA-N 473.525 5.627 0 40 JKAB COc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)ccc1OCc1ccccc1 9076011 SBUFCEPSEDZTNS-NEKDWFFYSA-N 468.578 6.578 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@@H](CC(C)C)N3C(=O)c4ccccc4C3=O)cc2)c1C 9202997 VNLLVRIFJBAOPD-XMMPIXPASA-N 456.542 5.745 0 40 JKAB Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)n1 9210602 ORMJAMKBDIVMLP-QFIPXVFZSA-N 475.342 5.626 0 40 JKAB Cc1cc(C)c(C(=O)Nc2cccc(Cl)c2)c(SCC(=O)N[C@H](C)c2ccccc2)n1 9250231 FHNQJCOFHSCRGX-QGZVFWFLSA-N 453.995 5.574 0 40 JKAB O=C(O)c1cccc(Cn2cc(/C=C3/NC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)c1 9265303 YUDGKCDLGJBHKN-YDZHTSKRSA-N 485.927 5.134 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(C)cc2)cc1 9309549 WPWLMJDUTSBUBO-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1 9354787 WIDPEHVLVIGBSI-UHFFFAOYSA-N 477.611 5.788 0 40 JKAB CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(Br)cc1 9368717 ZVRLNIWXRSEKTM-UHFFFAOYSA-N 491.425 7.924 0 40 JKAB Cc1ccc(-c2nc(C)sc2CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1 9390496 OSYUVGFHCHVJJD-UHFFFAOYSA-N 452.630 5.752 0 40 JKAB O=C(c1cccc2ccccc12)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CCS(=O)(=O)C1 9409877 YVZCOOLOKOLDHP-NRFANRHFSA-N 479.985 5.583 0 40 JKAB COc1ccc([C@@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1OC 9679152 SCXAFGCIUSJFSA-RUZDIDTESA-N 459.933 5.806 0 40 JKAB COc1ccc(-c2cc(C3CC3)nc3sc4c(c23)N[C@@H](c2ccc(OC)cc2)NC4=O)cc1 9805966 NYSHDHDKGMJIPA-XMMPIXPASA-N 457.555 5.712 0 40 JKAB COc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc(Br)s3)nc2c1 9829742 LBFQYYXECWYNTQ-UHFFFAOYSA-N 460.378 5.371 0 40 JKAB COc1cc(C(=O)Nc2ccccc2N2CCC(C)CC2)ccc1OCc1ccc(Cl)cc1 10035107 ASYRVHNBJOVHSG-UHFFFAOYSA-N 464.993 6.416 0 40 JKAB CS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Oc4ccccc4)cc3)cs2)cc1 10252656 OBBHBAILRBOXGJ-UHFFFAOYSA-N 464.568 5.187 0 40 JKAB Cc1nc(-c2ccsc2)sc1C(=O)OCC(=O)Nc1c(F)cc(F)cc1Br 11573148 KHFRYRVPVQRFCL-UHFFFAOYSA-N 473.320 5.016 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2cccc(C)c2C)cc1OCCC 11915536 UQTUVCWGQLQQKL-SFHVURJKSA-N 453.539 5.337 0 40 JKAB O=C(C[C@H]1c2ccccc2Sc2ccc(Cl)cc21)OCC(=O)c1ccc(Br)cc1 12377277 PCNNKBKALVVXLS-SFHVURJKSA-N 487.802 6.515 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(OC)c(OC)c2)cc1 12478497 KAMLHHXNZVVRPB-SANMLTNESA-N 492.572 5.142 0 40 JKAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1C(=O)c1ccc(Cl)cc1 12497832 NHLMXQHEXBSWJN-UHFFFAOYSA-N 475.972 5.209 0 40 JKAB COc1cc(/C=C(\c2nc(C)cs2)c2nc3ccccc3n2C)cc(Br)c1O 12506905 MAALTRNMYORVJU-ZSOIEALJSA-N 456.365 5.404 0 40 JKAB CCOC(=O)c1ccc(NC(=O)NC2C[C@@H]3CC[C@H](C2)N3C(=S)Nc2ccccc2Cl)cc1 12644222 DRUFRSWWYKBWNK-YQQQUEKLSA-N 487.025 5.031 0 40 JKAB C[C@H]1CCc2c(sc3nc([C@H](C)Sc4nnc(NCCc5cccs5)s4)[nH]c(=O)c23)C1 12813007 QGMPHOUPESRHCW-RYUDHWBXSA-N 489.717 5.530 0 40 JKAB COc1ccc(CN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C(C)C)cc2)cc1 13026701 VVFBPHSYCHMJJN-MHZLTWQESA-N 474.601 5.854 0 40 JKAB CCc1c(C)sc2nc(SCC(=O)c3ccc(O)cc3O)n(-c3cccc(C)c3)c(=O)c12 13112918 LZJQFBGYMYJFTI-UHFFFAOYSA-N 466.584 5.013 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499463 KDEVCYNOSNVROT-RUZDIDTESA-N 474.609 5.383 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500716 GOTCEENHBPIFIK-XMMPIXPASA-N 490.627 5.569 0 40 JKAB C=Cc1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1 13960746 ZJNJMFZIZMPGCN-UHFFFAOYSA-N 474.218 8.522 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)c1ccccc1 14129169 ZZYJLEWELWVEIQ-QFIPXVFZSA-N 464.591 5.877 0 40 JKAB COc1ccc(OC)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 14274534 CESIDRNKNLOLOG-UXBLZVDNSA-N 477.369 5.797 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccccc1I 14277496 NGOXTMQNYURRED-UHFFFAOYSA-N 486.334 5.829 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)c(C)c1 14665256 OUMTYNRZSKITFQ-FQEVSTJZSA-N 480.630 5.808 0 40 JKAB COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@]32C)cc1 15320573 CLMOVBXGSYWPNR-TZBSWOFLSA-N 483.351 5.443 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1cccs1 15947635 PUOXRPDYWJZYBJ-ODXCJYRJSA-N 454.573 5.591 0 40 JKAB Cc1cc(OCC(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc(C)c1Cl 16269403 JMMPMPKYSKFBKC-UHFFFAOYSA-N 498.029 5.831 0 40 JKAB CCCCCCOc1ccccc1C(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1 16638338 XZYHMOVKKVXSKD-UHFFFAOYSA-N 477.674 6.734 0 40 JKAB CCOCCCNC(=O)c1c(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)sc2c1CCCC2 16742523 ILBHVUHXZRVQIN-UHFFFAOYSA-N 485.433 5.351 0 40 JKAB CSc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCOC(C)C)cc1 16753244 RBHVLPNDSQSRTJ-HSZRJFAPSA-N 451.588 5.492 0 40 JKAB COc1ccc(/C=C\c2nc3ccccc3nc2/C=C/c2ccc(OC)c(OC)c2)cc1OC 16997777 MHPVIYRBVXAEQU-ZKLMZBBOSA-N 454.526 6.005 0 40 JKAB ClC1=Cc2ccccc2[C@H](O[C@@H]2c3ccccc3C=C(Cl)c3ccccc32)c2ccccc21 17144011 RDAJICPJPUQGDX-RNPORBBMSA-N 467.395 8.683 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)Cc3cccc(Cl)c3)c2)cc1 19933871 KSUPYWJRZLMBJS-UHFFFAOYSA-N 456.995 5.832 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(Cl)cc2)Cc2ccccc2Cl)cc1 20012530 XNVALLDEBHICRQ-GOSISDBHSA-N 491.440 5.370 0 40 JKAB N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccc(Oc2ccccc2)cc1)CCCN4CCC3 20237363 XYBXXWYLSCUMMV-UHFFFAOYSA-N 451.526 5.656 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4ccc5ccccc5c4)cc3)nc2c1 20342421 AVCBTJPOFCUVSR-LJQANCHMSA-N 450.538 7.179 0 40 JKAB O=C(NCCCc1ccc(Cl)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20486352 DTUMPIUMKPGYMI-UHFFFAOYSA-N 463.386 5.157 0 40 JKAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 20767365 QDSUJPMLRWTREI-LJQANCHMSA-N 483.033 5.233 0 40 JKAB O=C(Nc1nc(-c2cccc(F)c2)cs1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 21476820 DOUPGFCGDIWRHN-UHFFFAOYSA-N 450.461 5.218 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 21576137 YCWBDAMOEUDSET-UHFFFAOYSA-N 489.959 5.310 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 22430686 DLNJZFMDOYWZAU-AREMUKBSSA-N 478.658 5.656 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1 22705331 MJNZGWXPUXBPQN-HNNXBMFYSA-N 469.368 7.333 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(Br)c(C)c3)o2)cc1Cl 22748135 UPFDRXDDMSZDBX-JXMROGBWSA-N 489.822 6.506 0 40 JKAB S=C(NCc1ccccc1)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2 27525406 SDFHTVKYNRZUEG-UHFFFAOYSA-N 492.648 6.183 0 40 JKAB COc1ccc(-c2cc3ccccc3n2C[C@@H](O)CN(Cc2ccccc2)[C@@H]2CCCC[C@@H]2O)cc1 28296601 CPUSEDMZFOPLDE-RSGWKFRKSA-N 484.640 5.484 0 40 JKAB CN(c1ccsc1C(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 33141785 QQSKPCVFGJBHFQ-UHFFFAOYSA-N 464.568 5.618 0 40 JKAB CCn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nc2cc(-c3ccccc3)sc2c1=O 33278211 KJFKGXFSVRQBSS-UHFFFAOYSA-N 481.002 6.141 0 40 JKAB COc1cc(/C=C\C(=O)Nc2cc(Cl)ccc2F)ccc1OS(=O)(=O)c1ccc(C)cc1 33481810 NUHCWJMEDOHOMT-SDQBBNPISA-N 475.925 5.216 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 33630737 SHZFFWQDTKDASK-UHFFFAOYSA-N 496.938 6.039 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(C)n(-c4ccc(C(C)C)cc4)c3C)C2=O)o1 33634080 CYHXOBAQUCVWRY-YDZHTSKRSA-N 478.570 5.834 0 40 JKAB O=C(c1sc2cc(OC(F)F)ccc2c1Cl)N1CCN(Cc2ccccc2F)CC1 33796089 PEQBAJKQLWWBON-UHFFFAOYSA-N 454.901 5.253 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cccc2cc(O)ccc12 34897059 LSOMQCMNAWAGCQ-YRNVUSSQSA-N 483.376 6.639 0 40 JKAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccccc2OCc2ccc(C)cc2)SC1=S 35039207 NDQVBOMIFWZXLV-ORTNRGLGSA-N 455.601 5.419 0 40 JKAB O=C1N=C(Nc2ccccc2C(=O)O)S/C1=C/c1ccccc1OCc1ccc(Cl)cc1 35042624 SMEOOGAZMHSQRN-FYJGNVAPSA-N 464.930 5.700 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccccc3C)=NC2=O)ccc1OCc1ccccc1Cl 35645670 CNZZORLIJJNAAJ-BUVRLJJBSA-N 479.001 6.709 0 40 JKAB O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)/C(=C/Nc2ccc(Cl)cc2)S1 36633806 NUDKJYIHTYPWIO-PZLPMSIKSA-N 493.419 7.363 0 40 JKAB CCN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 39985425 OTQNROCUWRXFRR-UHFFFAOYSA-N 489.730 5.315 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2ccc3[nH]c(-c4ccccc4Cl)nc3c2)NC(C)=O)cc1 40156231 XOFBSEACRDTTNX-JOCHJYFZSA-N 462.937 5.098 0 40 JKAB Cc1ccc(O[C@@H]2C(=O)N(C3CCN(C(=O)c4ccco4)CC3)[C@H]2c2ccc(Cl)s2)c(C)c1 40157698 JQVFPLDIWDIEDQ-GOTSBHOMSA-N 485.005 5.247 0 40 JKAB Cc1ccc(CSc2nnc(NC(=O)c3c(C)noc3-c3ccc(Cl)cc3)s2)cc1 41097610 QKSBUYRHGJWFLO-UHFFFAOYSA-N 456.980 6.008 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3nnc(SCc4ccccc4C)s3)no2)cc1OC 46086865 HNFPVHUQCBUHBB-UHFFFAOYSA-N 468.560 5.063 0 40 JKAB O=C(NCCC1=CCCCC1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421063 WJCAHXOPCMXDRE-UHFFFAOYSA-N 480.609 5.014 0 40 JKAB O=C(CSCc1ccc(Br)cc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 58824265 GPRMAFWQZCPJPW-UHFFFAOYSA-N 474.807 6.205 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)[C@H](C)C1 59483581 ZUVQEDRTZMBCRG-WOJBJXKFSA-N 462.663 5.971 0 40 JKAB CSc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985632 MALNHMXCPZGAPP-HSZRJFAPSA-N 496.654 5.301 0 40 JKAB CCOc1cc(-c2ccc(OC)cc2)nc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc12 65033907 BYRQHZHAQRLBNZ-UHFFFAOYSA-N 458.514 5.579 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1cc(F)ccc1Cl 67216653 VNBBONZGKIVWMM-UHFFFAOYSA-N 480.373 5.624 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)n2N)cc1 89642588 DVMGHHLNACXELM-UHFFFAOYSA-N 465.966 5.144 0 40 JKAB O=C(CSc1nc2ccccc2c2nc(-c3cccs3)nn12)Nc1ccc(C(F)(F)F)cc1 89872978 MJXUZSWKBSFSJB-UHFFFAOYSA-N 485.516 5.756 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)Cc5cnoc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 95949901 IWGICSHFGAAQJD-JWKSFHFVSA-N 493.732 7.663 0 40 JKAB Cn1c(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)nnc1C1CC1 96499398 GOXQWYJSUZAYLF-FASPEYLGSA-N 495.699 5.731 0 40 JKAB Cc1cc(Br)ccc1NS(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1 98072999 KXNUXMUBQRJLNK-UHFFFAOYSA-N 473.108 5.340 0 40 JKAB CC1(C)CC2=Nc3ccccc3N([C@H]3OC(=O)c4ccccc43)[C@H](c3ccc(Cl)cc3)C2=C(O)C1 102671070 MOBVOCFDAKRCNA-SXOMAYOGSA-N 484.983 7.475 0 40 JKAB CCCC[C@H](CC)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104225508 FCDZNXSGMJHPLS-JOQCJKFESA-N 482.062 5.650 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(O)cc2)CC3)cc1 104284894 YTUYCQBRKKIRFH-PGMHBOJBSA-N 492.531 5.425 0 40 JKAB COc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 106682454 SJPIXJAFHLVTIJ-IUXPMGMMSA-N 468.756 5.356 0 40 JKAB CCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)/C=C/[C@@H](CC)C(C)C)C1 118913401 KIPSMTPEMGYLOP-SKTCJHDSSA-N 454.783 9.235 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)cc1 138552419 AJHJIINVKZQVII-UHFFFAOYSA-N 464.443 6.025 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)c3ccccc3n2)cc1 138587556 YVUAVVXSWQPMFR-UHFFFAOYSA-N 465.336 6.313 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4c(F)cccc4Cl)C3=O)o2)cc1 205660073 VCKCAEQMWOFCBI-CIAFOILYSA-N 485.920 6.152 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2c(F)cccc2Cl)C1=O 215180907 HGEOXDTVSHVBCS-VCHYOVAHSA-N 484.774 6.267 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 216259381 CYZTZNCMBMLORF-SANMLTNESA-N 488.609 6.054 0 40 JKAB O=C(NCc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 222861631 DHGWQPIKELKCNV-IBGZPJMESA-N 491.440 5.005 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3Cl)s2)cc1 222888209 BPQICWYPGSFOKL-UHFFFAOYSA-N 484.990 5.220 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c2cc(C)cc(C)c2)cc1 222914718 NAUVRCJPFMTZEE-QHCPKHFHSA-N 490.669 5.563 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 222983555 ICJXNIXMFIGDIC-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 223080309 MHFOVFYRMJWSEU-MOPGFXCFSA-N 459.030 5.348 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)ccc2C)c(C)c1 223183983 OYDYJUAJWNVUQG-HXUWFJFHSA-N 462.615 5.392 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c2ccccc2O1 223281698 AWANETYKXGQUCO-NRFANRHFSA-N 493.069 5.393 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 223333064 YDYDCCRVLDEXKN-SFHVURJKSA-N 481.489 6.118 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 223610281 YHVLTMUJYLUJDV-HSZRJFAPSA-N 461.071 5.605 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 223678163 CPYWONQSYVXSFH-JOCHJYFZSA-N 479.061 5.477 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223829170 IHRFUHBMCJPYPP-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223971009 WPXBWTPXYYKKOU-RRPNLBNLSA-N 487.673 6.141 0 40 JKAB C[C@@H](C(=O)Nc1ccc2c3c(cccc13)CC2)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224016741 GPJDTEXMZDNRMY-ZDUSSCGKSA-N 463.386 5.038 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccc(Cl)cc1 224161906 VTACUJNOEUHJKS-UHFFFAOYSA-N 454.929 5.029 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 224180766 VSDXSQDNOOQZRR-MHZLTWQESA-N 472.629 5.400 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 224200374 CDCKXSSZNZWIIT-DEOSSOPVSA-N 473.082 5.748 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)c1 224250829 KNCFIISZMRDFHL-DQEYMECFSA-N 460.002 6.789 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1C 224261250 TWCHYHZVGZGPKW-DQEYMECFSA-N 477.008 6.459 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1cccc(Cl)c1 224493689 XAWIRICGBROZLZ-UHFFFAOYSA-N 490.024 7.721 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Cl)c1 224560039 ARYUQODNZIKWIQ-RPWUZVMVSA-N 460.990 5.711 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(COc3cc(C)cc(C)c3C)c2)CC1 224613268 PCXDZXAAXWIYKJ-UHFFFAOYSA-N 453.579 5.005 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccc(C)c(C)c1 224622371 NRYIDFBNCSDGCM-UHFFFAOYSA-N 467.565 7.326 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 224669834 BMCBVWMJHXHNBJ-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224758534 CNLANJCDOBVALR-UHFFFAOYSA-N 497.375 5.360 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)c1 224836336 CABFHNQXZYEZAM-SVBPBHIXSA-N 490.673 6.199 0 40 JKAB Cc1cccc(C(C)C)c1N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)S(C)(=O)=O 224858994 XNHYOAMRKYXOML-UHFFFAOYSA-N 454.636 5.315 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cc(Cl)ccc1Cl 224874188 GILSXJCATYXQOP-UHFFFAOYSA-N 485.311 5.077 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224895088 XQJAEOXFDLLFHL-HHHXNRCGSA-N 493.047 5.446 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(Cl)cc1 225099735 CEEZQYGGGGTYCH-DEOSSOPVSA-N 473.082 5.997 0 40 JKAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)C)c(Cl)c1 225144530 LFSBVLNMAZVNLS-VXKWHMMOSA-N 468.026 5.328 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 225239763 NJDQKMQEHQUBTM-NDEPHWFRSA-N 489.059 5.972 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 225301005 PZOZVZXWFHPALU-RUZDIDTESA-N 492.641 5.389 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 225372274 YRXFULMRODPGRJ-GDLZYMKVSA-N 486.631 5.847 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 225494515 OQLNKEHINFEHCZ-RDGATRHJSA-N 454.680 5.567 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCCC2)cc1)C1(c2ccc(F)cc2)CCCCC1 225548627 NGCWUSMSUHLNLU-UHFFFAOYSA-N 452.614 6.311 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225613347 RNGNLWDNIBKXKU-SANMLTNESA-N 493.047 5.402 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 225626683 JHEZZUXYGGZRKG-KRWDZBQOSA-N 465.421 5.438 0 40 JKAB CN(C)c1ccc(C(=O)N2CCC[C@@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)cc1 257207235 BGYODWYPUJXEOF-HXUWFJFHSA-N 453.508 5.853 0 40 JKAB Cc1ccc(F)cc1CN1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 257207828 BJLWMUBETGKFEN-UHFFFAOYSA-N 474.620 5.844 0 40 JKAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1[nH]c2ccc(F)cc2c1C 257271246 MXMHYLXMYQIMFL-XZZSEQHWSA-N 473.592 5.231 0 40 JKAB Cc1ccccc1Oc1nccnc1C1CCN(C(=O)c2ccccc2Cn2ccnc2C)CC1 257272121 NBEAQXRVLCBNAA-UHFFFAOYSA-N 467.573 5.150 0 40 JKAB CC(C)(CC(=O)O)CC(=O)N1CC[C@H]2O[C@H]3c4cc(C(C)(C)C)ccc4OC(C)(C)[C@@H]3C[C@H]21 257302846 SERQSHJVHAZKQS-ZRXZBVFWSA-N 457.611 5.093 0 40 JKAB CC[C@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 260935001 NYNBYVZIUUBGMK-VGOFRKELSA-N 481.058 5.202 0 40 JKAB O=C(O)/C(=C/c1ccc(Sc2nc3ccccc3s2)o1)Sc1nc2ccccc2o1 408632619 FUKFLERBYVXRCK-BOPFTXTBSA-N 452.538 6.400 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc(C)cc5)cc4)cc3)C(=O)[C@@H]2C1 408688783 XNFFUZKBUYLQCU-CLJLJLNGSA-N 493.563 5.345 0 40 JKAB O=C(Nc1cccc(Br)c1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1 408696840 CMCWYSVXJZHXEO-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1 408816619 WLJYBPDBVWVVAR-FQEVSTJZSA-N 479.360 5.162 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 408998280 AWNFOLASKKNYLX-RLWLMLJZSA-N 460.574 5.018 0 40 JKAB COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccccc1F 409004756 QSKPUBDJDHVLQS-ODLFYWEKSA-N 481.863 5.060 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)Cc2ccc(Cl)cc2Cl)cc1 409051412 CHTARBYJGHIARV-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 409063173 IADQKGOYQPWYNU-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccccc1Cl 409090377 MWSKVTQQWJEKJQ-JCMHNJIXSA-N 485.049 6.050 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3)C2=O)cc1 409109194 ZJGNZFHVFSNMNB-LFVJCYFKSA-N 488.565 5.339 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c1 409113939 HTJZOJNGFSYMGC-UHFFFAOYSA-N 456.567 5.496 0 40 JKAB O=C1S[C@H](Cc2ccccc2OCc2ccccc2F)C(=O)N1Cc1ccc(Cl)cc1 409149870 TXHQKWAYBCTEFE-JOCHJYFZSA-N 455.938 5.865 0 40 JKAB Clc1ccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)cc1 409176792 XTQCUXBPPJEOPE-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB CC(=O)Oc1ccc(Br)cc1/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O 409189898 KFCYHEMJQFQMFM-CHHVJCJISA-N 455.091 5.026 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2cc(Cl)cc(Cl)c2)cc1 409261177 ATOMPLPXRWLEBL-UHFFFAOYSA-N 485.339 5.414 0 40 JKAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 409361670 DPWWDVNRFXPSEQ-UHFFFAOYSA-N 486.682 5.472 0 40 JKAB CC1(C)Oc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2[C@@H]2O[C@H](c3ccccc3)CC[C@H]21 585263336 ZFIOKJJMPMLRKD-AQCTUAEDSA-N 485.580 5.492 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(CC(=O)N3c4ccccc4Sc4ccccc43)CC2)cc1C 585288217 YQAVECIJTCXNLO-GDLZYMKVSA-N 488.653 5.729 0 40 JKAB O=C(O)c1ccc(CN2C[C@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1 607715732 GERJIEKMNDGSCS-LOSJGSFVSA-N 481.552 5.291 0 40 JKAB O=C(COc1ccccn1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582206 WAJAAPMHZGPXSX-SANMLTNESA-N 479.580 5.105 0 40 JKAB O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@@H]1c1ccc(Cl)cc1 1777699050 FMQWOAKTQPLQBR-SANMLTNESA-N 473.935 6.846 0 40 JKAB NC(=O)c1cccc(-c2cccc([C@H]3CCCN(C(=O)C4(c5cccc(F)c5)CCCC4)C3)n2)c1 2037846460 ZEXOLUFGRYVBRN-QFIPXVFZSA-N 471.576 5.205 0 40 JKAB COCC(=O)N1CCCCCCCCN(C(=O)c2c(Cl)cccc2Cl)Cc2ccccc21 2037884949 LAOMIUXHVCHVMR-UHFFFAOYSA-N 477.432 5.969 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2ccccc2C)c1C 647590 NAMWDSRJYZOFLD-UHFFFAOYSA-N 452.532 5.055 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4)c(Cl)c3n2)cc1 848549 IAJXFDPQSJRZTC-UHFFFAOYSA-N 481.261 5.983 0 40 JKAB CCOc1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccc(CC)cc2)c1 1333082 NFAUZKRGCDFSLU-MHZLTWQESA-N 498.558 5.604 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)NCc3ccccc3)cc2c1 1371567 OIAWFOXLHXIYLH-UHFFFAOYSA-N 453.586 5.408 0 40 JKAB CC(=S)N/C=C(\c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl 1637238 QURFEWOXTCETAN-CAOOACKPSA-N 469.242 6.151 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1)c1ccc(F)cc1 1771772 FRSXKEAZUNUXBI-UHFFFAOYSA-N 494.396 7.116 0 40 JKAB CCCCOC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 2027570 WFNHZXINFWDCFZ-CVQXOBEKSA-N 451.522 5.040 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2079342 VSPGWDQLGUMLCC-KRWDZBQOSA-N 474.354 6.401 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2ccccc2)cc1 2257644 QWOPJXVGPRITHG-ZEQRLZLVSA-N 454.555 5.190 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(-c2ccc(Cl)cc2)c2nc3ccccc3nc12 2410412 DXESNZXDVJLIQX-QGZVFWFLSA-N 469.976 5.560 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccc(C(C)(C)C)cc1 2451136 RWLOIIAUUTUZGF-UHFFFAOYSA-N 456.615 6.177 0 40 JKAB Cc1nn(C)c(C)c1CN(C)C(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2503258 REVTWUHTOYQTOG-UHFFFAOYSA-N 463.379 5.287 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)c1C 2623944 UEHMPMWXQBPWFH-KRWDZBQOSA-N 463.578 6.037 0 40 JKAB O=C(Nc1nnc(C2CC2)s1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2628531 DMYRGLVYALSSSA-UHFFFAOYSA-N 451.349 5.646 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1 2653248 VCOVORPHJXBNBT-UHFFFAOYSA-N 456.567 5.821 0 40 JKAB Cc1c(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)oc2ccc(Br)cc12 2661664 NCUZBNYRLQVKAO-KRWDZBQOSA-N 474.351 5.141 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3c(c12)CCCC3 2664545 DVNWJVMRXJUPGU-UHFFFAOYSA-N 491.667 5.524 0 40 JKAB Clc1cccc(CSc2nc3ccccc3c3nc(CCc4c[nH]c5ccccc45)nn23)c1 2968833 UFWHVAGJTGKRDB-UHFFFAOYSA-N 470.001 6.490 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccc(Oc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)cc1 3080294 LDKQKUJGKVTIQZ-UHFFFAOYSA-N 477.347 7.290 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1CS(=O)(=O)Cc1cccc(C(F)(F)F)c1 3133641 SAHFKZVHTODNST-UHFFFAOYSA-N 492.902 6.451 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1 3196381 LEEBSWYPHFIRBB-SECBINFHSA-N 462.185 6.830 0 40 JKAB C[C@@H](OC(=O)c1cc(-c2ccco2)nc2ccccc12)C(=O)Nc1ccc(Cl)cc1Cl 3247378 RCFIWRVGKPYODI-CYBMUJFWSA-N 455.297 5.986 0 40 JKAB Cc1ccc(C)c(NC(=O)COC(=O)c2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)c1 3293855 LDLFZSROPHEHCC-UHFFFAOYSA-N 478.504 5.053 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1)c1ccc[nH]1 3300366 AOACAEHCYHFMRP-UHFFFAOYSA-N 481.767 6.337 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1ccc2c3c(cccc13)CC2)c1ccccc1 3330043 VQLRAZQZCOLOFC-IBGZPJMESA-N 466.606 6.160 0 40 JKAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)Nc1nc(-c2cc(C)ccc2C)cs1 3344675 NSNZLRQRIULPIE-HXUWFJFHSA-N 453.633 5.226 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2N2CCCCC2)c1 3435467 JKVYYUGXBOYCIZ-UHFFFAOYSA-N 484.021 5.408 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 3469626 MKRTZFLLTHKBDN-UHFFFAOYSA-N 459.785 7.690 0 40 JKAB O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 3623221 YUBVSSRBGJLWBW-UHFFFAOYSA-N 453.435 5.552 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1F 3865087 BTMZUQIPLOYBMO-BAKLEPIWSA-N 482.617 7.965 0 40 JKAB COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2F)sc(-c2ccccc2)c1C 4195848 XGGWSQXSHRKJPL-UHFFFAOYSA-N 460.530 6.376 0 40 JKAB O[C@H]1[C@@H](Cc2ccccc2)[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)[C@@H](Cc2ccccc2)[C@H]1O 4565606 GHVYWPLJWNNPKE-IPLXUGDNSA-N 476.660 6.157 0 40 JKAB Cc1cccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 6442484 ZZEXCDBZIYQBTR-UHFFFAOYSA-N 485.609 5.581 0 40 JKAB Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@@H]3C2=O)c1 8383352 JCNPESVRUGUEAH-HXULMVDKSA-N 450.538 5.177 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2ncc(-c3ccc(Br)cc3)[nH]2)cs1 8710149 KXTVZQQDQXMGMO-UHFFFAOYSA-N 485.432 6.273 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](Nc2ccccn2)c2cccc(Br)c2)c1C 8763398 YLYQPDXLTCRYGH-OAQYLSRUSA-N 482.403 6.569 0 40 JKAB Cc1cc(S(=O)(=O)[C@H](CNC(=O)c2cccc(C(F)(F)F)c2)c2cccs2)ccc1F 8768803 OUKPSOGWURPKSO-LJQANCHMSA-N 471.497 5.159 0 40 JKAB Nc1c(C(=O)c2ccc(F)cc2)sc2nc3c(c(-c4ccccc4)c12)CCC/C3=C\c1ccccc1 8854300 WTISFAOXVAMDNG-RELWKKBWSA-N 490.603 7.793 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2CCOc2ccccc2C)CC1=O 8871489 KYFJQOJDCHTOMS-LJQANCHMSA-N 475.976 5.606 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 8893140 BYLFZLGRNDVANB-KPKJPENVSA-N 484.433 6.797 0 40 JKAB O=C(CCN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 8919686 NFMNNYSKOYNTOP-SANMLTNESA-N 476.020 5.956 0 40 JKAB COc1ccc(-c2nnc(SCc3nc(-c4ccc(Cl)cc4)no3)n2C[C@@H]2CCCO2)cc1 9056310 YBUMZUXOQUXDTI-IBGZPJMESA-N 483.981 5.128 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4ccc(Cl)cc4Cl)c3)o2)cc1 9062244 GJHBJHMJVZXMOF-UHFFFAOYSA-N 483.311 5.557 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1Cl 9142388 YISRHCZWIDFZSR-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 9142389 ZHBOKBHXZFNXIS-UHFFFAOYSA-N 451.935 5.592 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccc(C)c(C)c4)cc3n2)cc1 9190247 QPAKZLXNYPUQRF-UHFFFAOYSA-N 492.048 6.160 0 40 JKAB Cc1c(CC(=O)NCc2ccccc2Cl)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9199174 UHECLYWQEXIPJI-UHFFFAOYSA-N 475.903 6.166 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9236969 NANSCSWMUAVIFL-VQTJNVASSA-N 499.493 5.501 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)cc2C)cc1 9237185 MNOLGNZXRQIUOT-PKTZIBPZSA-N 455.587 5.268 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238340 WLILKLAEGPGBJF-WOJBJXKFSA-N 465.941 5.135 0 40 JKAB COc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1cccc(Cl)c1C 9250159 DBONLKKDVYZKNO-UHFFFAOYSA-N 469.994 5.652 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1 9307094 BIGGXVWUFDSWJH-UHFFFAOYSA-N 491.060 6.970 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccccc2)cc1 9307291 JYHYQYKXRKMQCD-UHFFFAOYSA-N 450.567 6.127 0 40 JKAB CCc1ccc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3ccc(Br)cc3)c2c1 9341279 ZIZISADSELSMNH-UHFFFAOYSA-N 488.337 6.783 0 40 JKAB biogenic COc1ccc(Oc2cnc(N)nc2-c2ccc(OCc3c(F)cccc3Cl)cc2O)cc1 9409941 GKVUUUWNILJJFB-UHFFFAOYSA-N 467.884 5.604 0 40 JKAB biogenic Nc1c(C(=O)NC2CC2)sc(Nc2ccccc2C(F)(F)F)c1C(=O)Nc1ccc(F)cc1F 9442184 OVTVQKUVHSQPQL-UHFFFAOYSA-N 496.461 5.515 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 9451491 JWPFSHTWWQNWEV-AWEZNQCLSA-N 467.595 5.341 0 40 JKAB Cc1cccc(NC(=O)CSc2ncnc3c2sc2nc4c(cc23)COC(C)(C)C4)c1 9463010 ZRNDIBXFZGSPEI-UHFFFAOYSA-N 450.589 5.130 0 40 JKAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 9526078 QNEGRPABMGIPDH-UHFFFAOYSA-N 491.432 5.614 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N3c4ccccc4C[C@@H]3C)n2C2CCCCC2)c1 9644087 DWQZHWVITDKVOV-IBGZPJMESA-N 491.661 5.474 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)c1ccc2c(c1)CCCC2 9790613 YSGUYAJWYIJIKA-QFIPXVFZSA-N 451.567 5.117 0 40 JKAB COc1cc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccccc3)c2cc1OC 9834886 ZRWCKUKJBMMWDP-UHFFFAOYSA-N 454.935 5.482 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(CC)cc4)nc3c2)cc1Br 9906406 ATSCBRQVMZSWRR-UHFFFAOYSA-N 465.351 5.396 0 40 JKAB COc1ccccc1/C=C/C(=O)n1nc(NCc2ccc(C)cc2)nc1NCc1ccc(C)cc1 9907544 TWEDSVUYEFJQJE-WUKNDPDISA-N 467.573 5.481 0 40 JKAB CC(=O)Nc1cccc(C(=O)OCc2csc(N(C(C)=O)c3cccc(C(F)(F)F)c3)n2)c1 10584298 SYAXYGODTOMGCG-UHFFFAOYSA-N 477.464 5.162 0 40 JKAB CCSc1nnc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)s1 11027679 AKGOICVVOOHLKQ-UHFFFAOYSA-N 487.557 5.004 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1CCCc1ccccc1)Nc1ccc(Cl)cc1 12469685 GQAHQPMHAGWTAA-HSZRJFAPSA-N 478.017 5.304 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3ccccc32)cc(Br)c1OCc1ccccc1 12470046 KGZRNBYXTKIACX-UNOMPAQXSA-N 450.332 5.920 0 40 JKAB Brc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 12495602 FEWYZWSWKDPKPW-RDPSFJRHSA-N 463.331 5.463 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)c(C)c3)c2)c1 12630337 MZAJLXBCEQZGEE-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1sc2nc(C(C)(C)C)nc(C)c2c1C 12853011 FMGRTOAVACTONH-UHFFFAOYSA-N 498.052 5.548 0 40 JKAB O=[S@@](Cc1cc(Oc2ccc(Cl)cc2)nc(-c2ccncc2)n1)c1ccc(Cl)cc1 12958126 UCQQSKJSYJLTOV-SSEXGKCCSA-N 456.354 5.946 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1 13024951 FWCKQKGCKOVFHM-DEOSSOPVSA-N 479.964 5.338 0 40 JKAB C[C@@H](NC(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)c1ccccc1 13071003 RNNUFGZXACJOCC-QGZVFWFLSA-N 462.596 5.623 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2C2CCCCC2)cc1OC 13098793 RGGQMSJZUUGIHF-UHFFFAOYSA-N 488.560 5.477 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 13129214 LEALFCYESJQMNY-UHFFFAOYSA-N 456.615 5.854 0 40 JKAB Cc1cc(C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c(C)n1CC(F)(F)F 13134048 HVRDZLOQJGPRIG-UHFFFAOYSA-N 491.966 6.694 0 40 JKAB CC(C)CC(=O)Nc1ccc(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1 13137864 LFLOJSXESPLKOS-UHFFFAOYSA-N 470.904 5.361 0 40 JKAB COc1ccc(-n2c(SCCCC(=O)c3ccc(F)cc3)nc3ccccc3c2=O)cc1OC 13145548 NMYIHKGOWASLNC-UHFFFAOYSA-N 478.545 5.297 0 40 JKAB CSc1ccc2cc(CSc3nnc(-c4cccs4)n3CC(=O)O)c(Cl)nc2c1 13204312 LDMDYIKEEVQRPW-UHFFFAOYSA-N 463.009 5.307 0 40 JKAB O=C(CSc1nc(C2CCCCC2)nc2sc3c(c12)CCCC3)Nc1ccccc1Cl 13510535 ZVXAWZQFQFZQKH-UHFFFAOYSA-N 472.079 7.002 0 40 JKAB O=c1[nH]c2c(cc1CNc1ccc(OC(F)(F)F)cc1)c(-c1ccc(F)cc1)nn2-c1ccccc1 13564731 BXTFHJZOJNGCBO-UHFFFAOYSA-N 494.448 6.031 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)N[C@H](C)c4ccccc4)cc3c2)S(C)(=O)=O)cc1 13584124 PGZGEJAIZMDERZ-LJQANCHMSA-N 478.639 5.667 0 40 JKAB COc1cccc(C2=NN3[C@H](c4cccc(OC)c4)Oc4ccc(Br)cc4[C@H]3C2)c1 13777818 QOKOGJFLIUCJGM-VWNXMTODSA-N 465.347 5.709 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1 14135350 KGDHZOPAEPVSBS-UHFFFAOYSA-N 480.655 5.800 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(Cc3c(C)n[nH]c3C)cc2)cc1Cl 14269223 ZDDKPOICRSMTKE-UHFFFAOYSA-N 463.390 5.060 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)cc3)oc2c1 14270610 WZBLCCVOJFFPGM-UHFFFAOYSA-N 456.354 6.237 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)ccc1NC(=O)c1cccs1 14271185 UDYWCZUWLBVEHI-UHFFFAOYSA-N 453.589 5.259 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(C(F)(F)F)cc1Cl 14272962 VERONLWWEOKYLK-XBXARRHUSA-N 460.666 7.578 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccc(OCc2ccccc2)c1 14274210 ALZQQSGQAZYTJJ-UHFFFAOYSA-N 480.549 5.596 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)sc2c1 14462664 DHXOMFQZWUVLQP-UHFFFAOYSA-N 477.542 5.306 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 16678194 BVQWMZWZLFSCBE-UHFFFAOYSA-N 452.576 5.156 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)N(C)Cc3ccccc3Cl)C2)c2ccccc12 17918443 YYYKPDYBQVQFSQ-LJQANCHMSA-N 450.966 5.013 0 40 JKAB COc1ccc(CN2CCCN(Cc3ccc(OC)cc3OC)C2c2cccc(F)c2)c(OC)c1 19326111 SCYMEDSQBJBKAE-UHFFFAOYSA-N 480.580 5.267 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1C 19927909 CIQCFSYGSXGZMJ-SCUOOLIXSA-N 481.596 5.823 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(Cl)cc2)c(C)c1 20004912 MEQRJZPQJPRPRL-GBXCKJPGSA-N 485.049 5.032 0 40 JKAB CN1CCc2c(sc3nc(SCCCc4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 20392199 SNPJCFAZTDZHRQ-UHFFFAOYSA-N 482.074 5.813 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccc(F)cc2)cc1 20457419 GVISJOBUQOKCIU-RUZDIDTESA-N 468.594 5.233 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccccc1 20459491 PDOYTTWFDGFXHI-SANMLTNESA-N 456.567 5.315 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1 20610680 WRAOJGCEPAJMSX-OAHLLOKOSA-N 469.372 6.257 0 40 JKAB COc1cc2c(cc1OCc1ccccc1)[C@H](Cc1ccc(OCc3ccccc3)c(O)c1)NCC2 22051220 YGHRGQANRRAZHV-MHZLTWQESA-N 481.592 5.988 0 40 JKAB in-vitro CCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(Cl)cc1 22107856 PVOVKLFJFSGMDR-UHFFFAOYSA-N 496.036 5.175 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 22428069 XESBONSOSAOWJW-UHFFFAOYSA-N 454.617 5.249 0 40 JKAB c1csc(CCN2CN(c3nc4ccccc4s3)CN(c3nc4ccccc4s3)C2)c1 22572786 RHUTZSUCJBFTCT-UHFFFAOYSA-N 463.657 5.711 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)C(C)(C)C)n2)c1 24745642 ITYGZRXQHFDSMM-UHFFFAOYSA-N 499.589 5.081 0 40 JKAB Cn1c(Cc2cccs2)nnc1SCc1nc2cc(Cl)ccc2n1Cc1ccccc1 24992391 FJNZIYNEBOUTHB-UHFFFAOYSA-N 466.035 5.811 0 40 JKAB O=C1N[C@@H](c2ccc(-c3cc(Cl)ccc3Cl)o2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 27025728 YNUDWGNMYMRHDI-LVCYWYKZSA-N 499.272 5.357 0 40 JKAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccccc1Br)Nc1cccc(Cl)c1 27026298 BMANGFYKRZBPDF-HXUWFJFHSA-N 498.764 5.099 0 40 JKAB CCCN(c1ccc2sc(C(=O)NC3CCCCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209232 MYWIQVRZLSIAQK-UHFFFAOYSA-N 470.660 5.878 0 40 JKAB COc1ccc(CNC(=O)c2nc(SCc3ccc(Cl)cc3)ncc2Br)cc1 28291959 FMLGAGGJLQYDHM-UHFFFAOYSA-N 478.799 5.123 0 40 JKAB Cn1ccnc1[C@@H](NC[C@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Cl)cc1 28656102 TWZWZDQMGRXNGP-DQEYMECFSA-N 497.973 5.198 0 40 JKAB Cc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)CC1=O 31903636 LLOPCHIGPIXCIC-SFHVURJKSA-N 450.369 6.220 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2N2CCCCC2)cc1Cl 32958752 ALAYHRWCBQLXMT-UHFFFAOYSA-N 493.991 5.609 0 40 JKAB Cc1cccc(CSc2nc3cc(C(=O)N4CCCC4)ccc3c(=O)n2-c2ccc(F)cc2)c1 33077872 VUAFTQQDOHETSN-UHFFFAOYSA-N 473.573 5.362 0 40 JKAB Cc1cc(C)cc(NC(=O)Nc2ccc3nc(SCc4cc(=O)n5oc(C)cc5n4)sc3c2)c1 33267260 JACWWELVFUMUPE-UHFFFAOYSA-N 491.598 5.759 0 40 JKAB CCN(CC)CCCn1c(S)nnc1-c1ccc(COc2ccc(Cl)cc2Cl)o1 33580317 LKUHUHXLJCGCBT-UHFFFAOYSA-N 455.411 5.445 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](c1ccccc1)N1CCC[C@H](C)C1 35529709 IYTJUHDUNCFUMJ-CYFREDJKSA-N 462.615 6.004 0 40 JKAB O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc(-c2c(Cl)cccc2Cl)o1 35648118 ABTKCZMUIJIVRE-YVLHZVERSA-N 494.197 6.908 0 40 JKAB FC(F)Oc1ccc(-c2nn(Cc3ccncc3)c(-c3ccc(OC(F)F)cc3)c2Cl)cc1 36611540 WBEBGTAPIGDSIU-UHFFFAOYSA-N 477.845 6.517 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cc(C)nn3-c3ccccc3F)c3c(C)noc3n2)cc1 36613913 WMCZRZOCLWDINZ-UHFFFAOYSA-N 457.465 5.092 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(O)c(-c4nc5ccccc5o4)c3)o2)cc1C 38177513 NNNNHQIPMXPTKH-UHFFFAOYSA-N 483.549 6.204 0 40 JKAB O=C(NC1(c2ccc(Br)cc2)CCOCC1)c1ccc(COc2ccc(F)cc2)o1 40155109 IBPNZWASHLPJOS-UHFFFAOYSA-N 474.326 5.196 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 44791747 HKLOMKIRNZYTDW-UHFFFAOYSA-N 486.593 5.408 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 44839468 XFORLAQIUGFXHW-NRFANRHFSA-N 476.642 5.118 0 40 JKAB CCOC(=O)CN1[C@@H](c2ccc(O)cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 57084018 XYXZNHYGHNEXJN-RPWUZVMVSA-N 467.363 5.234 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2CCc3ccccc3N2C(=O)Cc2csc(-c3ccccn3)n2)cc1 58178614 UGVFLJJOIORJOU-DEOSSOPVSA-N 468.582 5.043 0 40 JKAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3C=C12 59415263 GSMYBZVVBLIYIV-WAUXFYSMSA-N 463.449 5.430 0 40 JKAB biogenic COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)S/C2=C\c2ccccc2Cl)cc1 59690651 MXTLMNNTZKVLPF-IBNIFWCESA-N 473.985 6.806 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)NCCc3ccc(Cl)cc3)nc3ccsc3c2=O)c1 67216809 GAFOIWILCBDRCK-UHFFFAOYSA-N 484.046 5.168 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3C[C@@H]3O[C@]4(CC[C@@H](C)CO4)[C@@H](C)[C@@H]32)C1 70454507 CZCROZIJKBXZDP-ZOSLQKQRSA-N 456.667 6.285 0 40 JKAB biogenic CCC(=O)N1N=C(c2ccccc2OC)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1 89941557 PPILAGWLVRIRIK-QFIPXVFZSA-N 456.571 5.697 0 40 JKAB Cn1c(=O)c(C2=NN(C(=O)c3ccco3)[C@H](c3ccco3)C2)c(-c2ccc(Cl)cc2)c2ccccc21 95945866 CVEKBPCSAIVBDR-QFIPXVFZSA-N 497.938 6.036 0 40 JKAB Cc1ccc2c(c1)-c1c(ss/c1=N/c1cccc(Cl)c1)C(C)(C)N2Cc1ccccc1 100915736 SRSZZVVEJWHGGL-AZPGRJICSA-N 463.071 7.926 0 40 JKAB N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1Cc1ccccc1 101078452 XEWDNLQXQGNWPV-UHFFFAOYSA-N 466.588 6.748 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)cc1 102097430 UXVOQSBMTIMSRK-STZQEDGTSA-N 493.390 6.319 0 40 JKAB COc1ccc(-c2cc(-c3nnc(COC(=O)C[C@H]4C[C@H]5CC[C@H]4C5)o3)c3ccccc3n2)cc1OC 102266308 KQTYYQBJGBDVQQ-CMKODMSKSA-N 499.567 5.839 0 40 JKAB CC(C)(C)c1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc(C(C)(C)C)c1O 106681535 WQLNROYJDNOUBA-MOSHPQCFSA-N 458.023 6.877 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 108209275 ZDGRNXUXUYZRKF-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CC(C)[C@@]12CO[C@]3(O1)[C@H](O)[C@@]1(C)[C@@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@]46CC[C@]1(C)[C@H]3[C@@H](C)C2 140484336 SUGCQRXFUUJLDY-RQWGQCOKSA-N 472.710 5.545 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1Cc1ccc(Cl)cc1Cl 214456609 SPOVDEDHTSQGDP-DJKKODMXSA-N 499.202 7.797 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 222605265 VLDGITUVUOHCSC-SQJMNOBHSA-N 452.639 5.128 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222744059 PHNMRKCOWTYYOF-MHZLTWQESA-N 460.593 5.089 0 40 JKAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1C)c1ccc2c(c1)CCCC2 223069756 ZTFAEDWFGDFNOT-SANMLTNESA-N 468.663 5.176 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)ccc1Cl 223111367 BFILXPZZUIZEAS-BJKOFHAPSA-N 451.039 6.139 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1C[C@@H]1CCCO1 223323750 LBPSANGHQQSUAO-GAQQMNMRSA-N 474.413 5.800 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 223364785 XEMLLRTUVGQCEN-YADHBBJMSA-N 479.945 5.459 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n(-c2cccc(Cl)c2)c1C 223450428 ICSGVJLJVDOCMZ-UIOOFZCWSA-N 488.060 6.019 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 223525569 ZWKOUDCXKTYMGR-QHCPKHFHSA-N 493.475 6.183 0 40 JKAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 223673983 LPSYJUOXVHWNPW-WOJBJXKFSA-N 487.449 5.123 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 223731168 FXSGUJANLNESEK-FQEVSTJZSA-N 462.681 5.245 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(Cl)ccc2C)o1 223739734 ONHBOISBXKFVNB-XZOQPEGZSA-N 469.994 5.229 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223782491 AVWKEZZIDHNCET-QFIPXVFZSA-N 465.421 5.404 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 223852974 WPDJLSHMSCPBOB-QHCPKHFHSA-N 493.475 6.219 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1C1CCCC1 223892749 HQEMSHAXFIJSID-UIOOFZCWSA-N 459.663 5.858 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1c(F)cccc1Cl 223924263 PHRPPYPLRCJEOL-ZDUSSCGKSA-N 491.843 5.573 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223967205 STLFDRLEJQLKJI-GOSISDBHSA-N 491.459 5.972 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1Cl 224120182 XEXWZYAWDDPYNJ-SANMLTNESA-N 481.017 5.231 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224353892 BIMKLMINZXAPFW-AREMUKBSSA-N 493.047 5.582 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccccc1Cl 224481267 GLTNUZXASSRDCJ-UHFFFAOYSA-N 464.005 6.413 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cc(Br)cs2)N1c1ccc(Br)cc1 224484527 PKRKLIBPPMQFOV-IRXDYDNUSA-N 495.265 5.845 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc(C)c1Cl 224758180 SBKWINXYPBTWIR-AREMUKBSSA-N 493.047 5.500 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C2CCCCC2)c1 224885009 VZXOWPTWGIHRQN-GOTSBHOMSA-N 453.011 5.924 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 225142812 SQMSXLAKUQXIPQ-QGZVFWFLSA-N 463.405 5.238 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225160008 DRKOLAMWYZTSRS-IBGZPJMESA-N 459.030 5.350 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1C 225165510 RHBZCTSRNVADNJ-SXOMAYOGSA-N 499.615 5.845 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225170164 ZYTJUUMQOWOOMC-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 225225168 PKORGCNBGANNSL-IBGZPJMESA-N 487.438 5.003 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225378732 OALQFDMKXSTWIT-XMMPIXPASA-N 475.460 5.835 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 225541556 WJVBNPCPRLXOKA-VWLOTQADSA-N 479.020 5.030 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 225613333 LQKWQMNJOOTDCP-VFNWGFHPSA-N 453.385 5.397 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 225696757 KYKKNOZIVYSAAH-HTAPYJJXSA-N 481.489 6.116 0 40 JKAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)c3cccc(Cn4ccnc4)c3)C2)n1 257302528 SDFPEEQPMTYFJK-QHCPKHFHSA-N 452.558 5.022 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(-c3ccccc3)c2OCC(=O)O)C1 257306181 STFBTTWNWVFPCG-OARDWFSCSA-N 493.987 5.958 0 40 JKAB Cn1cc(-c2cc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(Cl)c5)n4)C3)ccn2)cn1 257332450 XXJNKPVKOXVNAC-FQEVSTJZSA-N 457.965 5.217 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3cccc(Cl)c3)C2)ccc1Cl 257336172 YNLZLHUWWAZCRD-AREMUKBSSA-N 491.459 5.212 0 40 JKAB Cc1cc(C)c(N(Cc2ccc(C(=O)NC[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)c(C)c1 260842666 OVOCMPRGVXPAEE-QFIPXVFZSA-N 464.631 5.112 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1C)c1ccc(Cl)cc1 408531707 QBDXQFBSDHXVDV-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)cc1NC(=O)c1cccc(Cl)c1 408556602 DRJXTCHHFLOLDS-UHFFFAOYSA-N 495.384 5.454 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCc2ccccc2F)c(Br)c1 408606424 IRTFNVYHVOZCJA-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1Cl)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408658416 OBKFWMSKVABBHJ-LMHXZZLNSA-N 489.185 6.091 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(NC(=O)c4ccccc4)c3)C(=O)[C@@H]2C1 408675691 BPFUPSJBRBMKJQ-ISKFKSNPSA-N 479.536 5.037 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2cc(C)ccc2C)c1 408695002 NULKFJYZEFMHPB-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2cc(C)ccc2C)n1 408700190 ZHWRAOIAEVGSRG-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)cc1 408779849 MCDVMNFSSJCEGS-YHTSIIMFSA-N 484.213 5.079 0 40 JKAB CCOc1cc(C)c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1C(C)C 408932620 YGXNJWZOKIEECN-MTJSOVHGSA-N 456.539 5.331 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408972843 GLAJNSSVWXHATJ-MUUNZHRXSA-N 452.579 5.909 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1cc3c(cc1Br)OCO3)N2 408994600 GSBXBJIZSVDZMP-VSDWSMLSSA-N 464.315 5.347 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1 409005881 GVVGXYSLJUURNP-LLVKDONJSA-N 472.781 6.209 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C(=O)N1Cc1ccc(F)cc1 409020384 OTANQFWJCCVOMV-MFKUBSTISA-N 486.930 6.304 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 409062383 SUBWLHPLVXUHEK-HAHDFKILSA-N 496.426 7.018 0 40 JKAB CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1OC 409065214 FCEALPHMYJCMEM-YBEGLDIGSA-N 468.756 5.751 0 40 JKAB O=C1N/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C(=O)N1C1CCCCC1 409091277 SJGIUCBCFYIXBV-JAIQZWGSSA-N 479.791 6.451 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)cc1Cl 409104195 GMEXUODYXABGON-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(C)cc3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409117510 PADAXQPTJGYCRT-UHFFFAOYSA-N 491.682 6.310 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(SC)c2)C1=O 409169918 RFYLUASJLYVJCU-VCHYOVAHSA-N 462.980 5.136 0 40 JKAB COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl 409214837 UVOWJSCSISWSGL-VIZOYTHASA-N 472.733 5.440 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@H](c2cccc(Br)c2)N1c1ccccc1 409330103 IRNLWQIGAFTIKW-SANMLTNESA-N 469.382 6.815 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409410411 WQYCCTPQNRJNLT-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4cc(F)cc(F)c4)ccc3O2)cc1 585264605 ARYQMHZATSNPQT-LJAQVGFWSA-N 493.550 5.752 0 40 JKAB O=C(COc1ccc(C(=O)O)c(OCc2ccc(Cl)cc2)c1)NCc1ccc(Cl)c(Cl)c1 585266257 AJPDVINUWWQBEC-UHFFFAOYSA-N 494.758 5.619 0 40 JKAB CC(C)CCN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(Br)cc1)O2 585266429 BJRGTBDEFDNEBQ-RUZDIDTESA-N 488.422 5.348 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3ccc(F)c(c3)OCCN(Cc3ccc(Cl)cc3)CCCC[C@H]12 2037985301 FCBPEHYJJKZJNJ-DNQXCXABSA-N 475.004 5.164 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2-c2ccccc2)cc1 648131 XZWGKRIWZHZAJR-UHFFFAOYSA-N 487.629 5.626 0 40 JKAB CC[C@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 670506 SEGWHSXNMRDDOD-ZDUSSCGKSA-N 471.310 6.127 0 40 JKAB CCC(=O)N(CC[C@H](c1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(OC)c(OC)c1 779478 FCLWANZRIGGYRU-HSZRJFAPSA-N 461.558 5.393 0 40 JKAB biogenic O=C(Nc1ccccc1C(F)(F)F)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 865992 DLOHJIAZUIGOCV-DLBZAZTESA-N 454.374 5.815 0 40 JKAB CCOc1ccccc1NC(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C(=O)OC)c1C 871242 RGKZCFGEMQMQPQ-UHFFFAOYSA-N 472.950 5.400 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 976189 NDRGEBLCFPXPBK-UHFFFAOYSA-N 486.933 5.038 0 40 JKAB O=C(CSc1nc(COc2ccccc2)nc2sc3c(c12)CCCC3)Nc1ccccc1F 1339837 BIACVMSENXEXTC-UHFFFAOYSA-N 479.602 6.019 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(OC)c5)CC4)ncnc32)cc1 1447647 NOAZXULMVPGPJQ-UHFFFAOYSA-N 491.595 5.431 0 40 JKAB CCCCCOc1ccc(/C=c2\sc3nc(-c4cc5ccccc5cc4OC(C)=O)nn3c2=O)cc1 1756851 VYLMUAXPXXFQGY-MYYYXRDXSA-N 499.592 5.013 0 40 JKAB CCCCCCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CCC[C@@H]4C 1822773 BOYIWAJIBODRAA-KRWDZBQOSA-N 466.676 6.516 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCC3 1832808 YZCPWJOKWIFAJB-UHFFFAOYSA-N 489.666 5.619 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1OCc1ccccc1C 1912573 DDIYHTDDUIDWLE-RIYZIHGNSA-N 474.557 6.497 0 40 JKAB Cc1cc(C)c2c(COc3ccc4c(=O)c(-c5ccc6c(c5)OCCO6)coc4c3)cc(=O)oc2c1 2092851 MOFJPZIDEBBWIB-UHFFFAOYSA-N 482.488 5.533 0 40 JKAB biogenic Cc1cc(Br)cc(Br)c1OC(=O)c1sc2ccccc2c1Cl 2134613 UPXAYTOTTWCMAS-UHFFFAOYSA-N 460.574 6.607 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 2178064 YIPQVMSDMZJJTB-UHFFFAOYSA-N 475.639 6.396 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Oc2ccccc2)cc1)c1ccccc1 2374558 YNLACUJTVDNZDN-UHFFFAOYSA-N 468.538 5.967 0 40 JKAB O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 2380891 YKFFMVOLEDVLFX-UHFFFAOYSA-N 473.731 5.177 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)c(OC)c1 2395358 OAHBZIVHPFEUIW-RPBOFIJWSA-N 490.922 5.301 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Br)c1)N(Cc1ccco1)C3=O 2405886 XZJCIOXRRBJGSH-HXUWFJFHSA-N 450.288 5.202 0 40 JKAB CCOC(=O)c1c(N)n(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c2nc3ccccc3nc12 2418792 HNIRZOVPSCYSTP-UHFFFAOYSA-N 485.931 5.238 0 40 JKAB COC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CCCCCC2 2752495 UBZHHDKFEDIOLQ-QHCPKHFHSA-N 465.640 6.666 0 40 JKAB NC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CCCCCC2 2759924 QSGOIEHXBGINND-QFIPXVFZSA-N 450.629 5.978 0 40 JKAB COc1ccc2nc(NC(=O)CSc3nc4ccccc4c(=O)n3-c3ccc(C)cc3)sc2c1 3250087 CCCWGQBIRTZRHH-UHFFFAOYSA-N 488.594 5.043 0 40 JKAB COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 3250166 UOHSIAVJZMFPBZ-UHFFFAOYSA-N 460.917 5.037 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)C(=O)NCCC1=CCCCC1 3285228 FMIWYYKRNLDUEK-HXUWFJFHSA-N 480.722 6.845 0 40 JKAB CC(=O)Nc1cc(-c2ccc(Br)cc2)nn1-c1nc(-c2ccc(Cl)cc2)cs1 3765747 NLBUZFAUOGPULH-UHFFFAOYSA-N 473.783 6.037 0 40 JKAB CCCC[C@H](CC)CC[C@@H](CC(C)C)NC(=S)N[C@H](CC[C@H](CC)CCCC)CC(C)C 4691821 SMPNDAVDFRAELB-KMKVIZFGSA-N 468.880 9.273 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 6228254 YJNYXHNJUVBXAC-UHFFFAOYSA-N 489.582 5.142 0 40 JKAB Cc1ccc(-c2onc3ccc([C@@H]4Oc5ccccc5[C@@H]5CC(c6ccc(Cl)cc6)=NN54)cc23)cc1 8763756 OCOLTDIOZUGZFZ-FIBWVYCGSA-N 491.978 7.699 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)c1 8831821 XSXAHFUYPNMOKT-UHFFFAOYSA-N 459.354 6.540 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c(F)c1F 8831940 ZLACVOATCOTJJG-UHFFFAOYSA-N 450.775 5.966 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5cc4OC)cc3O)nc2c1 8835145 TZWJBAIFHCEYON-UHFFFAOYSA-N 497.576 6.051 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)n2Cc2ccco2)c1 8881991 JUZFUNLIMZALFX-UHFFFAOYSA-N 498.612 5.428 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c1 8895836 RXDAQJXSWNXNHM-UHFFFAOYSA-N 475.195 5.231 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 9185053 HKWRSWSGKMZKGC-NJDAHSKKSA-N 473.743 5.698 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@H]2CCCO2)ccc1OCC(C)C 9192545 CLMRYGOUBUZFDX-KOSHJBKYSA-N 497.975 5.214 0 40 JKAB CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1cccs1)[C@]21C(=O)Nc2ccccc21 9193117 YPMQQNQXZRJTNB-UBRKHCEVSA-N 496.632 5.727 0 40 JKAB COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(C)c2)c(OC)c1 9250121 VUXDMSZGUNXGNL-UHFFFAOYSA-N 465.575 5.007 0 40 JKAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 9261955 BPJBFVDKPFTEOS-UHFFFAOYSA-N 479.993 5.017 0 40 JKAB CN(Cc1c(F)cccc1Cl)C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 9316661 IUKXZQKIWPTRNF-UHFFFAOYSA-N 493.073 5.979 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@H]3c2cccc(Cl)c2)cc1 9345203 HZBNEOBNROIFIH-ZEQRLZLVSA-N 489.000 6.222 0 40 JKAB Cc1ccc(NC(=O)CSc2cn(CCNC(=O)c3cccs3)c3ccccc23)c(C)c1 9392016 SATQDTNBNMJAHG-UHFFFAOYSA-N 463.628 5.480 0 40 JKAB Clc1ccc(-c2nc3nc4ccccc4nc3n2-c2cccc(I)c2)cc1 9428726 VFSCANOGEBERFZ-UHFFFAOYSA-N 482.712 5.894 0 40 JKAB Fc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Br)cc2)N2NC=NC2=N3)cc1 9461804 OLAOPWAHZBAODJ-XZOQPEGZSA-N 475.321 5.392 0 40 JKAB Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)c3ccccc3Oc3ccccc3)nc12 9545282 UCGOFHIALKUVHA-UHFFFAOYSA-N 485.996 7.292 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)c1 9570239 HIIYNXCZETXUSQ-UHFFFAOYSA-N 456.615 5.823 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2nnc(C)n2C2CC2)c1C(=O)N1CCCCC1 9602859 NOHCYBYFHUSCHW-UHFFFAOYSA-N 495.674 5.315 0 40 JKAB O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)Nc1cccc(Br)c1 9663300 NBYAPYXJVHTWAC-UHFFFAOYSA-N 456.387 5.296 0 40 JKAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(-c3sc4ccccc4c3Cl)o1)OCO2 9666179 WVUUUKKQNPXKRA-UHFFFAOYSA-N 487.946 5.267 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)c(C)c1 9750161 RBYVQSGSXLFWFZ-UHFFFAOYSA-N 489.622 5.909 0 40 JKAB O=S(=O)(c1ccccc1)n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1 9847103 NRXVRGNGHHKXOA-UHFFFAOYSA-N 488.400 5.046 0 40 JKAB O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCC(c2nc3ccccc3s2)CC1 9865744 JFKPFBGVRXHDAM-UHFFFAOYSA-N 495.601 5.256 0 40 JKAB COc1cc(NC(=O)c2cccc(Br)c2)c([C@H](O)c2ccccc2Cl)cc1OC 9972067 FLBGOYBDMNADJN-OAQYLSRUSA-N 476.754 5.454 0 40 JKAB COCCN(C(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12)c1ccc(C(F)(F)F)cn1 10037760 WGVBNJOTYBUUIB-UHFFFAOYSA-N 482.458 5.475 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 10332685 JNWKHHIMULRAKD-UHFFFAOYSA-N 494.613 5.170 0 40 JKAB O=C(OCC(=O)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2)C1C[C@@H]2CCC[C@H](C1)C2=O 11132615 CIBFXRNTAFIDHQ-AYZMTIFESA-N 481.608 5.062 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 11916113 ZHZWFWLCNBYWNM-UHFFFAOYSA-N 467.934 5.072 0 40 JKAB CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(C(=O)OC)cc2)cc1 12411858 YVKPKYZPXJNSMC-RUZDIDTESA-N 453.498 5.012 0 40 JKAB Cc1cccc(C)c1N1C(=O)c2ccccc2N[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)o1 12462928 LXBNWKAICGLEEE-VWLOTQADSA-N 462.471 7.353 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@@H](C(C)(C)C)Cc2c1nc1ccccc1c2C(=O)O 12532336 TXTSUCDEUNVKTK-ICFXLVBESA-N 465.597 6.885 0 40 JKAB Brc1ccc(-c2nnc(CN3CCc4sccc4[C@@H]3c3cccs3)o2)cc1 12686333 BUAHPCSKMOHLFI-LJQANCHMSA-N 458.406 5.770 0 40 JKAB O=C(COc1ccccc1C(=O)Nc1ccccc1)N[C@@H](c1ccc(F)cc1)c1cccs1 12800761 YDGWPVDTEVFQPE-VWLOTQADSA-N 460.530 5.424 0 40 JKAB COc1cc(OC)c(NC(=O)c2cc3ccccc3cc2OCc2c(C)noc2C)cc1Cl 13015289 CZSIYLYEXCKFQT-UHFFFAOYSA-N 466.921 5.947 0 40 JKAB CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CC2)C1CCCCC1 13039674 MFLMBQQQHPGIMZ-LVZFUZTISA-N 489.015 6.323 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2cc(C)n(C(C)C)c2C)cc1 13042483 YGLXPDKBPPIXJB-UHFFFAOYSA-N 478.614 5.765 0 40 JKAB COc1cccc(-c2nn(CN(C)CC(=O)Nc3ccc(C)cc3)c(=S)n2-c2ccc(C)cc2)c1 13069191 NHHVYUJNQAIQQZ-UHFFFAOYSA-N 487.629 5.224 0 40 JKAB COc1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(C(C)(C)C)c1 13128538 QNLORQMLKKPKKN-UHFFFAOYSA-N 453.560 5.037 0 40 JKAB O=C(OCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccccc1C(F)(F)F 13129579 YNYOTDRFDPNVEJ-NRFANRHFSA-N 497.922 5.626 0 40 JKAB Cc1ccc(-c2csc3ncnc(S[C@@H](C)C(=O)NCc4ccc5c(c4)OCO5)c23)cc1 13164336 HBOIBRQBQZIVPR-HNNXBMFYSA-N 463.584 5.192 0 40 JKAB CCC[C@H](c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 13499331 DYWVMTVCEOHLNZ-HHHXNRCGSA-N 496.615 5.202 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500064 IWCMBSNSPGEBIC-DEOSSOPVSA-N 462.642 5.533 0 40 JKAB CN(c1ccc2sc(C(=O)Nc3ccc(OCc4ccccc4)cc3)cc2c1)S(C)(=O)=O 13609769 XILCUJOMQLKYIE-UHFFFAOYSA-N 466.584 5.128 0 40 JKAB O=C(c1sc2ccccc2c1Cl)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 13988172 NJIUXQRBOGQSNL-UHFFFAOYSA-N 462.014 6.343 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)c1 14399753 UZDWBDHJQYYGHC-GOSISDBHSA-N 472.994 5.472 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1 15018897 WPKDSROOPNIZSK-UHFFFAOYSA-N 456.527 5.420 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(C(C)C)cc1)N(CCCn1ccnc1)C3=O 15671141 VFGKBSYHCJLCKV-VWLOTQADSA-N 455.558 5.365 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(Cl)c(Cl)c4)o2)N3)C1 15946199 OIEATIVOZJJHLW-JLCFBVMHSA-N 489.468 8.285 0 40 JKAB C[C@@H](OC[C@H](O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1 16043658 ICEYOUKMGLFQNF-SKCUWOTOSA-N 480.048 5.427 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4ccc5ccccc5c4)c3)nc2c1 16610743 FILXNFHPSQHORE-IBGZPJMESA-N 450.538 7.179 0 40 JKAB CCOP(=O)(OCC)c1nc(Cc2ccc(Cl)cc2)oc1NCc1ccc(OC)cc1 16750204 SRNIBHUHRZHHRH-UHFFFAOYSA-N 464.886 5.431 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1ccc(Cl)cc1 18084338 IWRYMFUIBSOYMV-DSNGMDLFSA-N 454.913 5.544 0 40 JKAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(Br)c(Cl)c1 19869086 OLTVZUYHBYXUJE-UHFFFAOYSA-N 495.757 5.056 0 40 JKAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cc(Cl)ccc1Cl 19909180 WCTWGSNIQXQOBW-UHFFFAOYSA-N 454.401 5.339 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 19931649 POYULPDQGGFXOQ-HHHXNRCGSA-N 488.609 6.054 0 40 JKAB O=C(C[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 19962171 PNRPUZODMYFKII-QFIPXVFZSA-N 478.474 5.214 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3ccccc3)o2)CC1 20412586 HJIIUOKBJIDQTJ-UHFFFAOYSA-N 451.954 5.157 0 40 JKAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc21 20765704 LOLFNAMSEMKCIR-UHFFFAOYSA-N 461.370 5.387 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2c(C)cc(C)cc2Cl)CC1 21578346 PSJJDLFVYGZKDM-UHFFFAOYSA-N 478.420 5.076 0 40 JKAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(OC)c4)nc3c2)c1 21579595 MMKAVLYQPHFGLS-UHFFFAOYSA-N 491.569 5.428 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)COc2ccc(Cl)cc2Cl)cc1 22566377 ZRNZGBJCLRORPM-UHFFFAOYSA-N 459.329 5.177 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(C)cc3)c(NCc3ccc(OC)cc3)c2c1 23109727 PGVDVQHWJQLHOG-UHFFFAOYSA-N 462.571 5.395 0 40 JKAB O=C(NCCC(=O)N(Cc1ccc(OCc2ccccc2)cc1)c1ccccc1)c1ccco1 23228104 HFEVZTDOFFHJFG-UHFFFAOYSA-N 454.526 5.212 0 40 JKAB O=C(Nc1ccccc1)C1CCN(C(=O)c2ccccc2OCc2ccccc2Br)CC1 25622298 MFXMFUHQMFNDIK-UHFFFAOYSA-N 493.401 5.519 0 40 JKAB Cc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2cc(Br)ccc2Br)c1 26504884 URZDUVMUYXSOSO-FMIVXFBMSA-N 496.202 6.390 0 40 JKAB CCCCCOc1ccc(/C=c2/sc3nc(-c4cc5ccccc5cc4OC(C)=O)nn3c2=O)cc1 26687337 VYLMUAXPXXFQGY-MFKUBSTISA-N 499.592 5.013 0 40 JKAB CC(=O)c1cccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Br)c1 28403439 XVHNURGLSLXJIF-UHFFFAOYSA-N 460.328 5.125 0 40 JKAB COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116386 UULFBDKKPDDRBK-UHFFFAOYSA-N 498.358 5.098 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4OC)cc3s2)cc1 33000742 CPBAEHKJYHNAOR-UHFFFAOYSA-N 479.583 5.297 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1Cl 33616625 WYBKVPGZTFYHCR-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCC[C@@H]3C)sc3c2CC[C@@H](C)C3)cc1 33890444 ZLYZFZWAWPZMOA-MSOLQXFVSA-N 469.651 5.337 0 40 JKAB O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S 35039297 QSMRUDFESZURFI-PXLXIMEGSA-N 495.025 5.394 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(Cl)ccc1C)C(c1ccc(C)cc1)=N2 35372870 DNZXPTXLTJKUCH-UHFFFAOYSA-N 469.054 5.342 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2ccc(Cl)cc2)c(C)c1 35395399 QQNSNRABDAJNMH-UHFFFAOYSA-N 489.081 5.463 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1NC(=O)c1cc(Cl)cc(Cl)c1 36625088 WEZBTZKNNKXXCV-NYRSABAFSA-N 493.272 7.539 0 40 JKAB CCN(CC)Cc1cccc(/C=C\c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1 36762556 HYHNPUGUPISSQO-SQFISAMPSA-N 462.956 5.585 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c(Cl)c1 38755162 XGEGVBCUUCRQCG-UHFFFAOYSA-N 493.368 5.223 0 40 JKAB CCN1C(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)N(C)C1=S 39556438 SADNIZLKSUHKJS-JMIUGGIZSA-N 472.383 5.011 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)nnc2c1-c1ccc(Cl)cc1 39963894 JHDCQQCVYDXCNF-UHFFFAOYSA-N 499.958 5.944 0 40 JKAB COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)c1 41078217 BHIMZMAWHNORSL-UHFFFAOYSA-N 467.547 5.427 0 40 JKAB CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccccc1)[C@]21C(=O)Nc2ccccc21 43727005 XWVYRVUODLHGCT-GZNUUUAQSA-N 490.603 5.665 0 40 JKAB CCOc1ccc(N(Cc2nc(-c3ccc(C)cc3)oc2C)S(=O)(=O)c2cccs2)cc1 48989777 RRXBNZBRYAHCDJ-UHFFFAOYSA-N 468.600 5.814 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)nc2c1 57313440 BZSNGXQOKQZLBJ-GXDHUFHOSA-N 454.913 7.369 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c1 57317242 GQFKZBONQWDGLT-UHFFFAOYSA-N 458.883 5.056 0 40 JKAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1cccc(Cl)c1 57522946 SQVMKPKOIFWQOV-UHFFFAOYSA-N 450.951 5.111 0 40 JKAB Cc1cc(Nc2nc(Nc3ccc(Cl)c(C)c3)nc(Sc3nccn3C)n2)ccc1Cl 59431849 JWKCAZIZJOKXSE-UHFFFAOYSA-N 472.405 6.167 0 40 JKAB O=C(CCc1ccccc1)Nc1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1 59483367 AZJNXHLGVRRFHX-UHFFFAOYSA-N 480.658 7.749 0 40 JKAB CCCCc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 59488503 TYYHUSYLMUPKJV-PMERELPUSA-N 462.593 7.379 0 40 JKAB Cc1cccc(C)c1NC(=O)Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1 67207669 QYVPCAURDYVQEZ-UHFFFAOYSA-N 469.314 5.362 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1F 67216252 MPXZPPPROHRADA-UHFFFAOYSA-N 489.981 5.288 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccccc3C)no2)cc1Cl 67245177 HEBVROBMDSAFRW-UHFFFAOYSA-N 475.979 5.261 0 40 JKAB COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1F 71981483 CUDLSMATOPCFGC-UHFFFAOYSA-N 488.946 6.511 0 40 JKAB C/C=C/c1c(C(C)C)nc(C(C)C)c(C(=O)OC)c1-c1ccc(F)cc1OCc1ccccc1 95079960 QWTRYAHNNFYENI-YRNVUSSQSA-N 461.577 7.533 0 40 JKAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2ccccc2OCCc2ccccc2)CCO1 96117724 QGARGWRPVRKNOW-YADARESESA-N 493.629 5.115 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)o1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96484657 OQMBYQFLSDTLBI-NUZRVEHASA-N 486.553 5.838 0 40 JKAB O=C1N[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C/c1ccc(Cl)cc1 98002356 FOVMWFZSKBFUCP-JYSMYCJCSA-N 459.958 5.399 0 40 JKAB CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 100118944 VFKPURSRIUGYQI-IHMCZWCLSA-N 493.047 5.727 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccco4)C3=C(O)C2)cc1OC 100750378 RYOHQUMVBIBPHS-MYUZEXMDSA-N 458.514 5.867 0 40 JKAB biogenic O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(Cl)cc1 101001631 GPEREBKSEVQNCA-NRFANRHFSA-N 496.785 6.547 0 40 JKAB CC(C)(C)C1=N[C@@H](c2ccccc2)N2[C@@H](c3ccccc3)N[C@@H](c3ccccc3)[C@H]1[C@H]2c1ccccc1 104204302 CWBKZRLKSZPUQE-RTZZEJNTSA-N 485.675 7.889 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1F 106702284 WGBFVELKFZEABS-MYYYXRDXSA-N 499.567 5.812 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118934431 NAQXZSNPIRYIMN-BAVCMNQCSA-N 468.659 7.586 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 222798917 ATAWMIFCCJNSEJ-QFIPXVFZSA-N 479.448 5.828 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)NCc1cccc2ccccc12)S(=O)(=O)c1ccccc1 222832619 SECUMOWYAKJNOJ-UHFFFAOYSA-N 495.000 5.014 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 222886371 UVSJDXOOCSQFRM-UHFFFAOYSA-N 482.671 5.100 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1)c1ccc2c(c1)CCCC2 223055429 DYIFJQPLEAQYTL-SANMLTNESA-N 476.642 5.864 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223071867 IFRGJCGREJVVOW-SFTDATJTSA-N 462.402 5.657 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 223115475 BHVIESLCZGGZAL-SANMLTNESA-N 479.020 5.275 0 40 JKAB O=C(NCc1cccnc1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223136816 KOTROCVEDAKLTB-NDEPHWFRSA-N 498.026 5.234 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 223319634 NYJHDXVBHJYIPC-YWEHKCAJSA-N 488.697 6.032 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccco1 223337499 LGHDZCWNIOTPPT-FCHUYYIVSA-N 469.397 5.945 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 223406480 XLSOARUKBZCYAE-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)cc1 223723004 GYNHUQKICSUDJL-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 223723128 PYBNFXDUXQLMFR-AREMUKBSSA-N 497.466 5.929 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C(C)C)c2ccc(C)cc2C)cc1 223753278 OFYGPLCJFCQIMW-UHFFFAOYSA-N 494.657 5.126 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 223761809 APQXJXBJYZCBSY-RXFWQSSRSA-N 481.011 5.576 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223833791 PDLFMAVGEIOYME-RPBOFIJWSA-N 485.565 5.616 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224115125 RTBILCUBTSTLFY-HSZRJFAPSA-N 459.055 5.688 0 40 JKAB Fc1cc(Br)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)o1 224183440 GGNAPNRUMPMQGZ-DHIUTWEWSA-N 494.389 6.420 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 224423767 QYACIGFHVQKPMY-QFIPXVFZSA-N 465.421 5.404 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 224474549 YZYNPDBPVRMLDB-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3)o2)N1c1ccc(Cl)cc1 224476257 XFJDIPJGBSOONE-XZOQPEGZSA-N 466.393 6.826 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224482361 XBJGKGNKQNJAQB-ZEQRLZLVSA-N 489.000 5.489 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 224505832 HLJZIZFWQFFCRW-HXUWFJFHSA-N 485.839 5.586 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)cc(C)c1Cl 224696949 KCGLJROVBXHXDM-KRWDZBQOSA-N 495.845 5.040 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cc(C)n(C4CC4)c3C)cc2)cc1 224697409 YVKWYRDXUKPWSE-FQLXRVMXSA-N 494.664 7.113 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 224781430 YOQNGKOYJYOBJN-HXUWFJFHSA-N 473.082 5.830 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 224875382 DZCLGWDUXCNPIW-MRXNPFEDSA-N 465.396 5.541 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccccc1-c1ncc(-c2ccccc2)o1 224893549 VTKURNKVFMEPDK-UHFFFAOYSA-N 466.278 5.866 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 225143496 LGANWKMUBNSXSD-LJQANCHMSA-N 491.459 5.855 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 225148666 BNIFLODLKAZFKK-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 225162428 UDFLWOWSIVHEOO-FQEVSTJZSA-N 489.056 5.404 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 225369911 WBUKDYFXPVOFHB-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1 225498864 LBCGRWUOUYDUBP-RUZDIDTESA-N 450.673 7.061 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)c(Cl)c1 225547255 PPDLGQTZZSAVCQ-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB C[C@@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C1 225550988 WAXIWDLCDHFVRV-FGZHOGPDSA-N 469.069 6.537 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 225612091 FEMHJEKHEDMAFN-WMZHIEFXSA-N 459.030 5.564 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C 225694250 RKHNPKGBUDGCMJ-IBGZPJMESA-N 491.495 5.180 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225935801 FRCWUQZPLDFIKT-STQMWFEESA-N 457.953 5.118 0 40 JKAB CCOC(=O)COc1ccc(NC(=O)C(Cc2ccc(C)cc2)(c2ccccc2)c2ccccc2)cc1 225937499 CAZDYCHJBZPZAC-UHFFFAOYSA-N 493.603 6.104 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2)o1)N1c2ccccc2Sc2ccc(Cl)cc21 226363708 HNAYLLCUQBAYKL-JLHYYAGUSA-N 464.373 8.096 0 40 JKAB CN1CCN(CC(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@@H]3[C@@H]2c2ccc(Cl)cc2)CC1 229861083 ZGYQVMZTTCMRKW-QQUYXWBCSA-N 497.470 5.364 0 40 JKAB C[C@H](NC(=O)[C@@H](C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)C12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H]2CC[C@H]1C2 239403221 RQIKJHBGAARHAO-WKXRZFBMSA-N 480.737 5.701 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CC[C@H]5C=CC=C[C@H]5C4)cc3)n2)cc1 244983800 IRPPFXMOGRMTIH-KNQAVFIVSA-N 491.638 5.124 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)cc(C)c2nc1O)C[C@H]1CCCO1 253500416 LBMKNRJQXLLTQD-VWNXMTODSA-N 480.657 5.067 0 40 JKAB CC(C)COc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(CCc2ccccc2)n1 257238370 HKROATVAPFHBDD-UHFFFAOYSA-N 472.560 6.261 0 40 JKAB Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccnc4[nH]ccc24)C3)cc1NCc1ccncc1 257258092 KSJPUUTZGLNWSL-DQEYMECFSA-N 465.601 5.504 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(F)c3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 257262343 LLAUAMKYOHBYIF-HJNYFJLDSA-N 474.502 5.622 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3ccc(Cc4ccccc4)nc3)C2)o1 257309834 UCOLKMILYSJQKB-XMMPIXPASA-N 467.569 5.280 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2ccccc2)cc1 260832455 JQMNYGFCFVHCGG-OAQYLSRUSA-N 492.641 5.037 0 40 JKAB COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1cccc(F)c1 408558481 RLWWISRDRDGUPW-QHCPKHFHSA-N 478.372 6.499 0 40 JKAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)c1 408592738 LMWOXKQXYMODNA-UHFFFAOYSA-N 477.007 5.189 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C)c(Cl)c2)cc1 408635736 IAKIKOOVJSFYBM-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408640282 IITKIHLOUSBUCX-INIZCTEOSA-N 463.361 5.332 0 40 JKAB COC(=O)c1ccc(NC(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)cc1 408663661 BALQVWUGLKEMNG-UHFFFAOYSA-N 468.509 5.101 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 408664876 LAQIPRSURGKDCO-SNYIIPAISA-N 467.562 5.108 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1C 408694169 DLILCLHYDATGJG-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)c1 408750437 MZIXSJDLKIHBCJ-UHFFFAOYSA-N 491.594 5.594 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)ccc1OCc1ccccc1Cl 408798006 DHWFPFILNDVOEC-UHFFFAOYSA-N 483.972 6.220 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)N(CN3C(=O)c4ccccc4C3=O)c3ccc(C)c(C)c3)sc2c1 408838970 KYVVMWPHDKPYBL-UHFFFAOYSA-N 488.996 6.380 0 40 JKAB O=C(CN1C(=O)N/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O)Nc1ccccc1 409097517 OAIUZOYTGOSVON-STZFKDTASA-N 463.946 5.023 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CCOc3ccc(Cl)cc3)c3ccccc23)C1=O 409138100 ZXJHFXXMOSGLAW-JCMHNJIXSA-N 454.979 6.210 0 40 JKAB CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c2ccccc21 409155873 RGDUJAOVCOXULN-KEBDBYFISA-N 453.951 5.551 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1Cl 409260932 YROWUEOUWUNCOM-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)N[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1 409331623 GVRQGXXSMVEUFU-HHHXNRCGSA-N 486.568 5.772 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2CC)cc1 409356707 HDSQFXUINGIMPC-UHFFFAOYSA-N 493.402 5.072 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O 409358469 UPMHVNLQINJQCA-RGVLZGJSSA-N 487.364 6.237 0 40 JKAB Cc1nc(NC2CCN(Cc3ccc(OC(C)C)c(Cn4ccnc4)c3)CC2)c2cc(C)sc2n1 585293175 RPURAEOTNLITCB-UHFFFAOYSA-N 490.677 5.417 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC(Cc4ccc5ncccc5c4)CC3)c2C)cc1 585294371 ZRRUQIRAYLENMZ-UHFFFAOYSA-N 450.582 6.314 0 40 JKAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(Cc1ccccc1F)CC2 643589147 OMKSNQOYWHXMOA-UHFFFAOYSA-N 452.614 5.452 0 40 JKAB CN(C)c1cc(NC(=O)Nc2ccc3c(c2)CCN3C(=O)c2cccnc2)cc(C(F)(F)F)c1 1615055720 MYJLMJNITMUDNL-UHFFFAOYSA-N 469.467 5.013 0 40 JKAB Brc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)nc1-c1ccccc1 1857794512 SWWYUCLHVLJIGP-UHFFFAOYSA-N 463.378 7.907 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@H]3c3ccnc(-c4ccc(Cl)cc4)n3)CCOCC2)c1 2037846180 UCZGKYAXGMKPCV-DEOSSOPVSA-N 461.993 5.517 0 40 JKAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)CC4CCCCC4)CC3)C[C@@H]21 2037872784 PXYLDXXTAYJHKU-FDJWOJMMSA-N 469.622 5.359 0 40 JKAB COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(Br)cc4C)sc3n2)c1 661208 AKVFWNJXTQNZMS-UHFFFAOYSA-N 468.376 5.877 0 40 JKAB COc1ccc([C@@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 720650 BSTZDIIXUGXFCU-DHIUTWEWSA-N 491.893 6.220 0 40 JKAB COC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 868959 CRMYTVLJJHRDIL-UHFFFAOYSA-N 490.503 5.686 0 40 JKAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1S[C@@H](C)C(=O)Nc1ccc(C(C)=O)cc1 916080 LSYFJANWACAUEV-INIZCTEOSA-N 472.998 5.161 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3c(C)cccc3C)n2-c2ccccc2)cc1OC 1222331 MBMGZKQIDZEQMO-LJQANCHMSA-N 488.613 5.688 0 40 JKAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3cccc(C)c3)N(Cc3ccccc3Cl)C2=S)cc1 1251083 HQACSORGIZXJDW-QHCPKHFHSA-N 494.016 5.188 0 40 JKAB COc1ccc(-c2cc3nc(-c4ccccc4)cc(NCCc4ccc(OC)c(OC)c4)n3n2)cc1 1341298 CSNDDXRZHLZQMN-UHFFFAOYSA-N 480.568 5.744 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(O[C@@H](C)C(=O)OC(C)C)ccc3c2=O)c1 1770031 FKVYRJSBDHWOSP-AWEZNQCLSA-N 450.409 5.631 0 40 JKAB COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(Br)cc1 1814773 YYBSBVCKBLRBTF-UHFFFAOYSA-N 478.458 6.873 0 40 JKAB O=C(COc1ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc2c1)NC1CCCCC1 1913177 QSNPLEVZSIVADC-UHFFFAOYSA-N 495.881 6.085 0 40 JKAB Cc1oc2cc(OC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)ccc2c(=O)c1Oc1ccccc1 2097626 MBSZFZZHJWRWPS-OAQYLSRUSA-N 481.545 5.739 0 40 JKAB biogenic COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3Cl)n2)cc1 2116863 OPQCMMICTNHMFS-UHFFFAOYSA-N 455.945 6.018 0 40 JKAB biogenic Cc1cc(C)cc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2cccc(C)c2)c1 2143315 NTJZSJXDLTUHAY-UHFFFAOYSA-N 463.628 5.720 0 40 JKAB COc1ccc(-c2c3c(nc4sc(C(=O)Nc5ccc(C)cc5)c(N)c24)C(=O)c2ccccc2-3)cc1 2150690 RFGUIWQDHAGLMW-UHFFFAOYSA-N 491.572 6.326 0 40 JKAB COc1ccc(OC)c([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 2221085 KWENIZCLSLADEX-QFIPXVFZSA-N 488.496 5.309 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)cc4)n12)C[C@@H](C(C)C)OC3 2246554 FFVYSQMPLIRZBX-HNNXBMFYSA-N 477.080 6.104 0 40 JKAB CCCCc1nc(SCC(=O)Nc2ccc(OC)cc2)c2c3c(sc2n1)COC(C)(C)C3 2352416 RWICKDGWBDFDOA-UHFFFAOYSA-N 471.648 5.625 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 2365100 KFEPLPCIZLARAK-UHFFFAOYSA-N 489.910 5.732 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1 2368831 UDOSMYZZOYSCJP-UHFFFAOYSA-N 460.346 5.019 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)cc1 2439887 BZRKQENEVIRTEB-UHFFFAOYSA-N 456.571 5.421 0 40 JKAB Clc1ccc(-c2nnc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccccc3)o2)cc1 2648975 UXCCOCCWGNPMGY-UHFFFAOYSA-N 494.407 6.643 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(-c2ccoc2C)n1C 2652456 HLZNUANPVVSGBC-UHFFFAOYSA-N 482.587 5.020 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)nc3c2Cc2cccc(C)c2O3)c1 2715914 XCOMUELXEQPFAS-UHFFFAOYSA-N 488.012 6.841 0 40 JKAB CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2ccncc2)cc1 2722579 IYWNJOVXNIQXAA-UHFFFAOYSA-N 474.630 5.720 0 40 JKAB CC[C@@H](C(=O)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccc(F)cc1)c1ccccc1 2724318 KCQLEIRZZURAMO-YKSBVNFPSA-N 481.365 5.652 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)c1 3221640 OQQKTEYNUOWZRM-QGZVFWFLSA-N 490.610 6.396 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccc(Cl)cc5)cn4c2C(=S)NC(C)C)CCCC3)cc1 3246517 KFIZIOHWUCGVLY-UHFFFAOYSA-N 478.061 6.747 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCC(=O)NC4CCCCCC4)n(-c4ccccc4)c(=O)c23)C1 3258436 KFLQDUVIYDHPDO-KRWDZBQOSA-N 481.687 5.503 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2cccc(I)c2)c2ccc(C)cc2)cc1 3294076 RXKWJUVBPKHICO-QFIPXVFZSA-N 470.306 5.689 0 40 JKAB O=C(CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)c1ccc(F)c(F)c1 3297798 SWVBIWHPYDVXIQ-UHFFFAOYSA-N 493.922 6.858 0 40 JKAB CCN(CC)C(=O)CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F 3492198 BBEVQLWPVIHYDP-LDADJPATSA-N 480.392 5.478 0 40 JKAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1 6599972 IZPIGZSHZFPEFV-UHFFFAOYSA-N 470.554 5.113 0 40 JKAB CCOc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccc(C)cc4C)sc3n2)cc1 8445867 QXGXZXGCHNTTHF-UHFFFAOYSA-N 493.632 7.480 0 40 JKAB Cc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3ccc(Cl)cc3)c2=O)cc1F 8756952 ZCCNJRHWHKKRCP-UHFFFAOYSA-N 450.922 5.516 0 40 JKAB COc1cc2c(cc1OC)CN1C(=S)N(c3cc(Cl)ccc3Oc3ccccc3)C(=O)[C@H]1C2 8770467 NKBYAQXNCTWVQQ-HXUWFJFHSA-N 480.973 5.208 0 40 JKAB N=C(Nc1ccc(-c2ccccc2)cc1)Nc1nc(=O)cc(CSc2nc3ccccc3s2)[nH]1 8770987 HVJGIPVFLVETSF-UHFFFAOYSA-N 484.610 5.798 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3Cl)nc2c1 8832845 PNYKKPPSQHITJG-UHFFFAOYSA-N 493.972 5.609 0 40 JKAB O=C(Nc1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@H]1CCC[C@H]21)c1cc(F)c(F)cc1Cl 8846788 QYHFVNQQKSHJPJ-PBPSECFOSA-N 473.350 7.574 0 40 JKAB CCCCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1 8886834 BZEMXRLLGOZHTG-NDEPHWFRSA-N 471.557 5.009 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 8898521 BQTWGAQPPGJAOR-ZDUSSCGKSA-N 478.470 6.714 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)=NC2=O)cc1 8943637 CTZPWKFQGAOLKY-RBBKRZOGSA-N 492.988 5.419 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N12 9010128 XSQCPFOFYOILOK-NSBPXKJOSA-N 480.539 5.086 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3csc(-c4ccsc4)n3)c2)cc1 9116244 DGTKLISKCFJNFV-UHFFFAOYSA-N 485.612 5.242 0 40 JKAB COc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2C[C@@H](O)c2ccccc2)cc1 9124342 AFQPLFZLTBGQGI-GDLZYMKVSA-N 485.587 6.879 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccc(OCc2ccccc2)cc1 9192347 AQYVBDPFZZRIKW-UHFFFAOYSA-N 497.551 6.340 0 40 JKAB O=C1CCCCCN1Cc1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccccn1 9244613 SDFJKOGWRCRNBG-UHFFFAOYSA-N 462.406 5.164 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)cc1OC 9272290 XYBGFVNCWYDMTH-RUZDIDTESA-N 469.585 5.240 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2-c2ccc(Cl)cc2)c1 9309132 PRRMGGOHDYWGHP-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n2)cc1 9367400 ANULSQVVZRRAFZ-QZTJIDSGSA-N 469.632 5.037 0 40 JKAB O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1 9391188 MOQGHBZWFOKPSS-XMMPIXPASA-N 455.624 5.297 0 40 JKAB CCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9435923 JOSMHLQFUKHLKE-UHFFFAOYSA-N 462.974 5.027 0 40 JKAB C[C@H](NC(=O)c1ccccc1SCC(=O)NCC1CCCCC1)c1ccc(-n2ccnc2)cc1 9439036 KDBGPKGFVBVIBY-FQEVSTJZSA-N 476.646 5.152 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@H](C)C(=O)Nc3ccc(Cl)cn3)cccc2c1=O 9459639 YEVYZISCUKFAIZ-OAHLLOKOSA-N 462.889 5.001 0 40 JKAB Cc1cc(C)cc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)c1 9531501 FUHLKLMTYJFAOJ-UHFFFAOYSA-N 469.386 7.210 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccccc1SCc1ccccc1F 9643914 WYDBCJUVHMBSPQ-UHFFFAOYSA-N 472.969 5.491 0 40 JKAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)/C=C/c1ccc2ccccc2n1 9716921 SYGNYLIHXFMBFB-FYWRMAATSA-N 458.583 5.946 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)c1ccc(C(C)(C)C)cc1 10111988 QPQPLKZITUUXGV-WXTAPIANSA-N 462.615 5.842 0 40 JKAB Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(NC(=O)COc2ccc(Cl)cc2)c1 10186536 ZSXFLQXTTBFREC-UHFFFAOYSA-N 454.313 5.018 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187207 CIZWSHCIUKYAGQ-QGZVFWFLSA-N 487.990 5.002 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(Oc2ccccc2)cc1 10315109 LWCNTIAKPARHHS-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccccc1SCc1ccccc1 10359401 JRWRFWGDZNNDDH-UHFFFAOYSA-N 462.467 6.949 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)c2C)cc1 10368775 OLUBPSVSUOTFAJ-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nncn2CCc2cccs2)cs1 11106860 OELTZZSNLXVVMW-UHFFFAOYSA-N 455.634 5.324 0 40 JKAB CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1SC(F)F 11684445 ABUWFQRKKGPJPU-UHFFFAOYSA-N 484.524 5.069 0 40 JKAB CCc1cc2c(=O)c(-c3nc(C)cs3)c(N)oc2cc1OCc1ccc(Cl)c(Cl)c1 11867293 OZJRCHHHXQPVRV-UHFFFAOYSA-N 461.370 6.255 0 40 JKAB CC(C)(C)[C@@H]1CCC(=O)[C@@H]([C@@]2(O)C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)C1 12364953 ALJGYLQPMYBFCF-HUJREVKFSA-N 459.508 5.471 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2cccc(Br)c2)n1-c1ccc2ccccc2c1 12436806 WYCBRKLRBBSYDD-NTCAYCPXSA-N 453.339 6.472 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1ncc(-c2ccc(F)cc2)n1CC(=O)N1CCCCC1 12474699 GYCHAILLNKALEK-FQEVSTJZSA-N 494.636 5.438 0 40 JKAB O=c1c2c3c(sc2nc(SCCOc2ccccc2Cl)n1-c1ccccc1)CCC3 12565174 ULDAKKYDPBKOTQ-UHFFFAOYSA-N 455.004 5.760 0 40 JKAB CCOc1ccc(CN2CCN(c3ncnc4c(-c5ccc(Cl)cc5)nsc34)CC2)cc1 12639767 PAZMBICMMRJWHC-UHFFFAOYSA-N 466.010 5.128 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OCc2ccccc2)cc1)c1ccccc1 12640034 HCAQZBJGBDFQQV-NRFANRHFSA-N 450.538 6.009 0 40 JKAB CCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(OCc3cscn3)cc2)cc1 13015531 DCGRBWJYMLKPCY-UHFFFAOYSA-N 466.559 5.281 0 40 JKAB COc1ccc(C)cc1-n1nnnc1SCc1csc(N(C(C)=O)c2c(C)cccc2C)n1 13027246 JQHDMILNYRWORB-UHFFFAOYSA-N 480.619 5.030 0 40 JKAB CCOc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1 13040259 CMBJVYXNVKCNBT-FIFPYPGSSA-N 456.901 5.200 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)cc1 13069351 ZZPYSNUMUULIRC-UHFFFAOYSA-N 450.995 5.822 0 40 JKAB O=C(Cc1csc(-c2cccc(Cl)c2)n1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 13095205 GSCFEWGJZRFOCR-UHFFFAOYSA-N 479.955 6.654 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H](c3ccc(F)cc3)Nc3ncnn32)cc1OC 13097421 ZUMBFHXZAAEHMX-DNQXCXABSA-N 496.546 5.433 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)NC(=O)NC3CCCCC3)nc2-c2ccc(C)cc2)cc1 13109379 KVVRONXCJZRJQH-UHFFFAOYSA-N 475.618 5.073 0 40 JKAB COc1ccc(C)cc1-n1c(S[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nc2ccccc2c1=O 13134948 VTALNLOJZXUYEY-RCLSDMTESA-N 479.646 5.124 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2ccoc2C)c1OC 13512647 JOOVCBFPPXMBAP-SANMLTNESA-N 490.600 5.438 0 40 JKAB COc1ccc(OC)c([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)/C=C/c2ccccc2)c1 13533652 ZNIQOCCFILAUMQ-CSVHPWFYSA-N 491.385 5.857 0 40 JKAB Fc1cccc([C@@H](c2nnnn2C2CCCCC2)N(Cc2ccccc2)Cc2cccnc2)c1 13561879 XQLKAJMMDHLDGF-SANMLTNESA-N 456.569 5.504 0 40 JKAB O=C(Nc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13681352 LRMMOJHDDPFVKV-UHFFFAOYSA-N 477.413 5.327 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(N4CCOCC4)cc3)o2)cc1Cl 13946137 WVUWATYJBCJEOA-PKNBQFBNSA-N 482.005 5.271 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(Cl)nc1 14017136 MPCZFEZBLKLAIZ-UHFFFAOYSA-N 465.756 5.655 0 40 JKAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 14069627 RJYQFGJJHPZVJD-UHFFFAOYSA-N 460.946 5.125 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2Cl)c1 14154409 WGXXBWYTQBFDSG-UHFFFAOYSA-N 483.804 5.686 0 40 JKAB O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(CN2CCOCC2)cc1 14200593 NQZUEHQOCWSHCV-UHFFFAOYSA-N 483.490 5.042 0 40 JKAB CCCCn1c([C@@H](CC)N(C)C)nn(CN2CCC[C@@H]2c2cc(OC)ccc2OC)c1=S 14229695 RGMISIFYKJPALE-NHCUHLMSSA-N 461.676 5.039 0 40 JKAB CC(C)(C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 14269441 SHVPCMPBROGYPL-UHFFFAOYSA-N 463.386 6.383 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)cc1 14272156 HZZGBTFAMXWCQH-UHFFFAOYSA-N 455.341 7.233 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)ccc3o2)c(Cl)c1 14272628 ILXCSZWZUZCFDI-UHFFFAOYSA-N 455.341 6.906 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1nc2ccc(F)cc2s1 14275632 YCZDRHIUARLECJ-ZZXKWVIFSA-N 492.384 6.529 0 40 JKAB CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2Cl)CC1 14279349 RKWXMWPMPFMJEN-UHFFFAOYSA-N 492.790 5.828 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NC(=O)NCCC(C)C 14358110 KJQMKAHAVKGNFZ-UHFFFAOYSA-N 471.026 5.465 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(S[C@H](C)c4ccccc4)ncnc32)cc1 16757520 LRMIEKQPBXOVOY-HXUWFJFHSA-N 451.595 7.340 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1 16973642 OYCYXUUSSUOSEI-UHFFFAOYSA-N 473.533 5.294 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 20110630 KAQPVIAHNPQRHS-OAQYLSRUSA-N 483.055 5.033 0 40 JKAB C[C@@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccccc1 20234772 OJJGQHOQKDWRKH-MRXNPFEDSA-N 496.938 5.432 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2Cc2ccccc2)cc1OC 20259290 AHMGURYMBKLRCG-UHFFFAOYSA-N 479.989 5.639 0 40 JKAB CC1CCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)cc2)CC1 20457619 FBDRYJDTBFGKKF-UHFFFAOYSA-N 498.048 5.625 0 40 JKAB CN1C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C[C@H]1c1nc(-c2ccc(Cl)cc2)no1 20464159 IODQBGLBNJECLJ-GOTSBHOMSA-N 458.949 5.232 0 40 JKAB biogenic,in-vitro Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 20491149 HJGIIRCBPKDAPK-IZZNHLLZSA-N 496.636 5.790 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1cc(OC)ccc1OC 21005676 XWZCHGSGAVCWRZ-SANMLTNESA-N 485.540 5.051 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2s1 21595991 GILNFOOCQJXLCB-UHFFFAOYSA-N 497.827 5.188 0 40 JKAB Cc1cccc(N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(C)(=O)=O)c1C 22529087 DCSIHOKLGWDENI-UHFFFAOYSA-N 492.641 5.237 0 40 JKAB COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2OC)c1 22569155 LHZSQJSRKLUATP-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H](N(C(=O)C(F)(F)F)c3ccc(C)cc3)C[C@H]2C)cc1 22756076 UQQRIRADBSPUQZ-CLOONOSVSA-N 496.529 6.388 0 40 JKAB CC(C)(c1ccc(OC(=O)c2ccco2)c(Cl)c1)c1ccc(OC(=O)c2ccco2)c(Cl)c1 24522121 LSOWWMVFUXXUTE-UHFFFAOYSA-N 485.319 6.944 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)c2ccc(C(F)(F)F)nc2)c1 25901603 ALWHYBMDNAYTKG-UHFFFAOYSA-N 493.507 5.176 0 40 JKAB Cc1cc(NC(=O)c2ccc(Br)cc2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1O 26786920 QLTPZFCKQMAYGN-UHFFFAOYSA-N 494.794 5.510 0 40 JKAB CCCc1nnc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)s1 28539368 GOMFBHUGRFJERW-UHFFFAOYSA-N 451.555 6.020 0 40 JKAB CC(C)c1nnc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)s1 28539371 SOCFMBIYIOYKAV-UHFFFAOYSA-N 451.555 6.191 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 32073426 XFDSDLVOTWGJTD-CLJLJLNGSA-N 459.977 5.354 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1 32126604 LMGUKIKTBAILNE-UHFFFAOYSA-N 495.604 6.954 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cccc(Cl)c3C)n(-c3ccccc3)c(=O)c2c1C 32692041 VWKKQFISMUGIKI-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2c(C)cccc2C(C)C)nc2ccccc2c1=O 32911184 QOVSTXXZXZISIC-UHFFFAOYSA-N 487.625 5.616 0 40 JKAB O=C(NC1CC1)c1ccc(Cn2c(SCc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 33058623 CHMIURIOGPRASE-UHFFFAOYSA-N 476.001 5.283 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)C2=O)o1 33535423 TVWNJZQETZQRQE-VCHYOVAHSA-N 477.416 5.582 0 40 JKAB CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 34800317 KXWDMNPRHKRGKB-WUPLZFTBSA-N 498.836 9.910 0 40 JKAB biogenic O=c1/c(=C\c2ccc(Cl)cc2Cl)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 34829351 CAEQHIKXOATCBF-NWKGEQBZSA-N 495.456 5.687 0 40 JKAB COc1ccc(CCN2C(=O)/C(=C/c3ccc(-c4ccccc4Cl)o3)SC2=S)cc1 35039614 NFTWKUWJKCHKMT-STZFKDTASA-N 455.988 6.053 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 36020279 YKOPWPOFWMYZJZ-RQDPUMMDSA-N 472.710 6.204 0 40 JKAB biogenic,in-vitro Cc1onc(-c2ccccc2Cl)c1C(=O)NCC1CCC(c2nc3ccccc3n2C)CC1 38671783 WIPKNDZXLRPBPC-UHFFFAOYSA-N 462.981 5.894 0 40 JKAB COc1ccc2nc(C)c(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C(C)C)cc2c1 40024416 CUUWVWVKLDWZLS-UHFFFAOYSA-N 450.926 5.306 0 40 JKAB COc1ccc(N(Cc2nc(-c3ccc(C)cc3)oc2C)S(=O)(=O)c2ccc(C)cc2)cc1 48989762 NDGYCDXQCQYGFM-UHFFFAOYSA-N 462.571 5.671 0 40 JKAB CC(C)c1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)CC4CCCCC4)cc3)cn2)cc1 49422060 CGSHAOVESHBSPK-UHFFFAOYSA-N 458.606 6.216 0 40 JKAB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 51347568 HLOVBOMRFHSFEN-JWTVPHKISA-N 488.672 5.564 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)cc1C 57486281 WTEQKCUYBZTUKN-UHFFFAOYSA-N 459.571 5.296 0 40 JKAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccccc1Sc1ccccc1 58451806 IPGDKALTJVITIU-UHFFFAOYSA-N 471.548 5.617 0 40 JKAB C[C@H](CNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)c1ccccc1 59953541 MQOPRYTYBNWTMU-HSZRJFAPSA-N 484.621 5.616 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N[C@H](c1ccccc1)c1ccc(Br)cc1 62588294 AMPNDCJFCHLMCF-AOYPEHQESA-N 475.386 5.619 0 40 JKAB Cc1nc(-c2ccccc2)sc1COC(=O)C1(c2cccc(C(F)(F)F)c2)CCOCC1 69387645 NKFDSIYKXGAARB-UHFFFAOYSA-N 461.505 5.929 0 40 JKAB CC[C@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1C(=O)OCc1ccccc1 72215284 SEKWYZCTOVIYQE-NZQKXSOJSA-N 467.610 6.485 0 40 JKAB CCCCC(=O)Oc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCCC)CC[C@@H]12 96295592 MGZAGEZPKGTPRU-RNRUCVIISA-N 454.607 6.381 0 40 JKAB in-vitro CCSC1=NC2(CCN(C(=O)Nc3ccc(OC)c(OC)c3)CC2)N=C1c1ccc(C)c(C)c1 96399317 XGBVLWKQBCNPRU-UHFFFAOYSA-N 480.634 5.299 0 40 JKAB CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 96791723 RHKJBKFWHYYCKC-QKDODKLFSA-N 486.568 5.315 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccc(C)c(C)c3)N(c3ccccc3F)C2=O)cc1 97998535 DZRBQFJGFTVLRR-HZHRSRAPSA-N 489.572 5.567 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(O)=C2[C@@H]1c1ccc(Cl)cc1 100426952 JCNGHFBQADSCAT-OLILMLBXSA-N 489.015 8.063 0 40 JKAB CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)c12 100762980 QFOJHJABMTUAFT-IQGASKDCSA-N 477.557 5.302 0 40 JKAB Cc1ccc(-c2cs/c(=N\c3[nH]cnc3C(=O)Nc3ccccc3Cl)n2-c2ccccc2)cc1 101386954 JAHPNNBSAWWDML-ZXPTYKNPSA-N 486.000 6.375 0 40 JKAB COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 102727113 XQOMMHZCPXMMNP-XPWALMASSA-N 499.350 5.062 0 40 JKAB COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@H]4C(C(C)C)=C[C@@]3(CC[C@H]12)c1c(OC)ccc(OC)c14 103604508 RBBZVTLSFMUCIE-IJPWXQRSSA-N 452.635 6.421 0 40 JKAB CCCn1cc(-n2c(C)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1 114358780 QNKMXCMJVQFBLM-UHFFFAOYSA-N 461.921 6.326 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([n+]5ccc6ccccc6c5)CC[C@]4(C)[C@H]3CC[C@@]21C 118925638 ZREHRAZNNWTFMO-OMASIROXSA-N 498.819 9.710 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/[C@@H](C)C(C)C)CC[C@H]4[C@]3(O)C=C[C@@]2(O)C1 123334874 ZVLCARRIKFQCGO-PUEJYTEESA-N 472.710 6.067 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1 216307990 MIKBOCUQUJFWEL-XMMPIXPASA-N 466.628 5.041 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222534299 GBAUTBYEQRHJTQ-LJAQVGFWSA-N 470.657 5.648 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 223136057 MKNQWUUAMSHVJX-HOTGVXAUSA-N 485.452 5.698 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1Br 223182597 IXNXBELUWBFCET-HXUWFJFHSA-N 495.845 5.158 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223197718 WIKKVLIPUQIKAS-VWLOTQADSA-N 466.984 5.536 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 223328065 IMTSNUABYGXPOK-GOSISDBHSA-N 465.421 5.323 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 223357320 WEMZJEUDXRHMIR-FQEVSTJZSA-N 451.394 5.094 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(C)cc1 223364086 YFBSOAHVABLMNW-VWLOTQADSA-N 481.061 5.517 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 223394302 MBJXVLHBAQAWCW-AREMUKBSSA-N 463.021 5.276 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 223494038 YKFOWXKTFKCYFB-OAQYLSRUSA-N 479.448 5.711 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C(=O)NCCC(C)C)c2ccccc2)cc1 223570360 ASZDFJIDECZJJZ-NDEPHWFRSA-N 493.047 5.824 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 223619024 TZZHPAGSMPGRGB-QHCPKHFHSA-N 456.652 5.041 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1C 223652531 LBRWWRSZSUFLDG-GJZUVCINSA-N 476.592 5.068 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 223689623 UKJLDLRXWUWLCO-CJFMBICVSA-N 497.010 5.413 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 223776462 DQEPUISIDVKGFF-RPWUZVMVSA-N 496.419 6.834 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-c1cccnc1 223888077 KGQZFFROTKQQIJ-UIOOFZCWSA-N 468.630 5.127 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)cc1 223985692 IAXLZLYBRHYBEY-FTJBHMTQSA-N 483.597 5.016 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 224060781 PPFAYFFAOVRIPS-UHFFFAOYSA-N 488.540 5.944 0 40 JKAB Cc1ccsc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N2C[C@@H](C)C[C@@H](C)C2)c(Cl)c1 224116636 SGVKAVGUEWEEQK-ZOQAYDIASA-N 497.133 6.764 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224180516 KHPKWGYSOIZTHW-HHHXNRCGSA-N 472.629 5.237 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1CSc1ccc(C)cc1 224342042 SZMPSSOVOONBHN-UHFFFAOYSA-N 471.647 7.699 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 224345410 IHFGCJPPZKVBCU-JWQCQUIFSA-N 468.582 5.310 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 224352317 PQUKEIDFESRLEO-RUZDIDTESA-N 471.041 5.674 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 224355780 GNJDABWUFHIDGS-QHCPKHFHSA-N 457.014 5.202 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 224368927 XSAOTVSGPUXNHX-RUZDIDTESA-N 466.984 5.188 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 224444971 IAHUDDVJSNIYDZ-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)c1 224543797 YPIGEEPVGHAUOW-NSOVKSMOSA-N 476.605 6.211 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1cccc(OC)c1 224594070 FBJPCMHIYMAYHJ-UHFFFAOYSA-N 467.565 6.192 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1COc1cccc2ccccc12 224636730 PZYGOWLAIPVARS-JOCHJYFZSA-N 453.582 6.569 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224657556 VTPHOWVPKPOVBI-LJAQVGFWSA-N 470.657 6.097 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 224706266 PHSPQIHVSAJPID-JOCHJYFZSA-N 499.479 5.945 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224723748 KRGMGTVJIFPRFR-JOCHJYFZSA-N 464.650 5.538 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 224839918 HUPKBYRSCRHQLH-IBGZPJMESA-N 475.004 5.341 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccccc1 224857899 ZSJMKPNOSMQWJF-UHFFFAOYSA-N 498.910 5.381 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)ccc1Br 224925009 VSTSAIJGHXBLRK-DHIUTWEWSA-N 493.430 5.772 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1Cl 224953247 CKONDFSSWQEJKG-LOSJGSFVSA-N 475.017 6.020 0 40 JKAB NC(=O)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)cc1 224953669 JXCKAEYEYFHRAF-UHFFFAOYSA-N 462.303 5.122 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225010617 ZQXTXRNIQZBHTO-MRXNPFEDSA-N 483.461 5.179 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225026667 JTLDNFZBQNIWLL-DEOSSOPVSA-N 471.041 5.592 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 225189873 QDSQMVPWUFCPSV-DEOSSOPVSA-N 491.072 5.969 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 225195541 CABQGDKRUJUBEB-OAQYLSRUSA-N 467.462 5.560 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 225334636 IJJSPAKFXNPJAJ-FQEVSTJZSA-N 487.880 6.073 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 225371811 VGMZRGRUAWQSGD-UHFFFAOYSA-N 471.022 5.504 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225512944 XBAZUELZZHLPTB-MHZLTWQESA-N 456.630 5.303 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225632480 NCEOXPVOXPGHAS-MRXNPFEDSA-N 453.435 5.336 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 225668182 FICXRRCKPUXGAJ-VFNWGFHPSA-N 485.839 5.748 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 225721760 WIFMWIWYAWWUPR-HTAPYJJXSA-N 479.448 5.711 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c2ccccc12 225780543 CYNHYXGHQZBCAK-UHFFFAOYSA-N 472.412 7.012 0 40 JKAB CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)N[C@H](C)c3ccccc3)n2)CC1 225960167 YXJXKNRYBUREHJ-VQTJNVASSA-N 452.672 5.139 0 40 JKAB C[C@@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225970454 MHALUCITZDQBPP-OAQYLSRUSA-N 478.710 5.254 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(C(=O)O)o3)c(Br)c2)cc1 226355397 CVMZROKCSXGNQP-UHFFFAOYSA-N 487.375 5.658 0 40 JKAB O=C1[C@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc2ccccc2c1)[C@H]1ON=C(c2ccc(Cl)cc2Cl)[C@@H]31 247752954 UKVDKEJGRSWNGK-CMVUNENASA-N 477.347 5.321 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)C(=O)O 252516952 YJBVHJIKNLBFDX-PBECBXMISA-N 498.748 7.660 0 40 JKAB endogenous,in-man CC(C)=CCC[C@]1(C)Oc2cc(O)ccc2[C@H]2OC[C@]3(CCCN3C(=O)OC(C)(C)C)C[C@@H]21 257205325 AYNKJJLIUCTJJG-NQOWKFHGSA-N 457.611 6.137 0 40 JKAB COc1ccccc1-c1cccc(CN2C[C@@H](c3cccc(NC(C)=O)c3)[C@@]3(CCCCC(=O)N3)C2)c1 257266399 MCVUHWAPOGGXON-QCENPCRXSA-N 497.639 5.349 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc(-c5cccc(F)c5)no4)C3)o2)c1 257310349 UESDSEYGDAULLX-IBGZPJMESA-N 461.493 5.088 0 40 JKAB COc1ccc(CN(Cc2ccc(C(C)C)cc2)C(=O)COc2c(F)cccc2C(=O)O)cc1 257327718 XCKBXPFYNWKSFN-UHFFFAOYSA-N 465.521 5.264 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(F)cc2)cc1 408581484 XFHIQLWQDWKGDI-UHFFFAOYSA-N 497.375 5.365 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc21 408598072 ZKDXIQZIKWQXIT-AWEZNQCLSA-N 490.412 5.427 0 40 JKAB O=C(O)c1cccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)c1 408604538 DSOSXLBZPMMGDA-UHFFFAOYSA-N 481.173 6.645 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 408625264 IRYMENHRAGTEMZ-SFHVURJKSA-N 491.440 5.326 0 40 JKAB COc1ccc(N(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(OC)cc2)cc1 408628460 XRXKKSLYQZNPEY-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2c(OC(C)C)ccc3ccccc23)C(=O)O)n[nH]1 408633196 XABDVTHRFXMUGW-XKZIYDEJSA-N 495.988 6.292 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 408636019 KQBTWBKFPUZCFQ-UHFFFAOYSA-N 464.465 5.076 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 408644617 HCJDKMPWSUKEQR-OAQYLSRUSA-N 481.335 5.308 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1C(=O)N(c1ccccc1)c1ccccc1 408672888 OVSZUMCZJHRGIU-UHFFFAOYSA-N 484.555 7.710 0 40 JKAB COc1ccc(C(=O)[C@H](CC(=O)c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 408684832 OFCSJSVYQDBCFX-QHCPKHFHSA-N 491.392 5.609 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3C)n2)cc1 408693833 FQWXCFHAUOIMQO-UHFFFAOYSA-N 491.389 5.965 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c(C)c1 408695438 UVENWMJJCVSHIC-MRXNPFEDSA-N 493.412 5.817 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2cccc(C)c2C)n1 408697853 LWYWWFYBGKKEJM-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cc(OC)ccc3OC)nc2-c2ccc(Cl)cc2)cc1 408698255 OGOSJGDEOIFUAO-UHFFFAOYSA-N 478.936 5.256 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 408700120 YXXHOUNUCHEIEC-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc(-c2ccc3ccccc3c2)n(-c2ccccc2)n1 408725470 POCDJPMCUDHIPM-UHFFFAOYSA-N 458.348 7.252 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5cc(C)ccc5C4=C[C@@H](c4ccccc4)[C@H]3C2=O)c(C)c1 408731735 MTUPIYYLNQFPEV-XVZMSMGLSA-N 463.533 5.134 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409004178 ONALWEXULOBCSB-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Clc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Br)cc2)cc1 409100232 TXZKFPNLJZTNPB-UHFFFAOYSA-N 470.823 6.566 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409118186 ZFZMFMHIUNFPHP-UHFFFAOYSA-N 477.655 6.056 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccccc1C(C)C 409173485 ISZCIDGMBOXOIR-UHFFFAOYSA-N 466.651 6.163 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C(=O)O[C@@H](C(=O)c3ccc(Cl)cc3)c3ccccc3)c2)cc1 409176448 NPOFBBCECITZJA-HHHXNRCGSA-N 483.951 6.682 0 40 JKAB COc1cccc(C2=N/C(=C\c3ccccc3OC(=O)/C=C/c3ccc(Cl)cc3)C(=O)O2)c1 409190525 YUFRQYMTTBCWGB-CEFCJMCMSA-N 459.885 5.312 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O 409217872 XVSRXHOOICQLCZ-JJFYIABZSA-N 466.534 5.064 0 40 JKAB CCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409265791 PFPDEAHGWOBVRE-YQPQRSJBSA-N 479.624 6.375 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(CSCc2ccc(F)cc2)n1CC 409359447 JMFQQLKTJMDWRH-UHFFFAOYSA-N 458.628 5.472 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367410 XMGPZEGYCDWWCI-UHFFFAOYSA-N 450.604 5.058 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(F)cc2)cc1 409380464 DXJNMRSFSQWGRQ-UHFFFAOYSA-N 497.375 5.365 0 40 JKAB CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C[C@@H]3C(=O)O[C@H](C)[C@H]3[C@H]2C(=O)N(c2ccccc2)c2ccccc2)C1 504041217 QIHOOQHZKUMXOB-YPHCNKKSSA-N 490.600 5.080 0 40 JKAB CC(C)COc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(F)cc2)n(Cc2ccccc2)n1 585263390 CGALGDKEPSDIMC-UHFFFAOYSA-N 458.533 6.066 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)N[C@H](c1ccc(OC)c(OC)c1)C(C)C 604404278 AYHMLDFFRWDUQU-QPPBQGQZSA-N 451.567 5.268 0 40 JKAB biogenic O=C(Nc1sc2c(c1C(=O)N1CCC(c3c[nH]c4ncccc34)CC1)CCCC2)c1cccnc1 620243162 FATJQOJRRRQDAW-UHFFFAOYSA-N 485.613 5.170 0 40 JKAB O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)CCc1ccccc1)CC2 643557939 ATCWIFZCQRJFQA-UHFFFAOYSA-N 469.025 5.264 0 40 JKAB CC[C@@H](C(=O)N1CCCCN(CC)C(=O)c2ccccc2OC[C@@H]1Cc1ccccc1)c1ccccc1 643562760 ZMLJRTJNIWOGMK-WUFINQPMSA-N 498.667 5.955 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)Nc3ccc(C)nc3)ccc21 643576335 XFINFGOMFQJDNQ-UHFFFAOYSA-N 450.627 5.417 0 40 JKAB CCOc1ccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C)CCCCCO3)cc1 643580577 WUNPBAJSDBMRRE-UHFFFAOYSA-N 472.629 5.601 0 40 JKAB Cn1c(CN2CCCC(C)(C)COc3ccccc3Oc3ncccc3C2)cc2ccccc21 643588347 GAFTYAGIDQUJJJ-UHFFFAOYSA-N 455.602 6.567 0 40 JKAB CC(C)N1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1=O 2037884832 WYWFKQJQNDZVJY-UHFFFAOYSA-N 497.079 5.534 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F)N1CCCCCC1 714912 JHLGEGSPKXCOGV-HUUCEWRRSA-N 461.315 5.866 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccccc2)cc1 869030 GTDJHGKYQGYIBZ-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB CCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1cn(CCN(C)C)c2ccccc12 1269412 QOISPUOYQWFIQC-UHFFFAOYSA-N 454.614 6.589 0 40 JKAB CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)N1CCN(c3ccccc3F)CC1)CCCC2 1281002 KXCWDLMKIFINBA-RUZDIDTESA-N 464.610 5.031 0 40 JKAB Clc1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c(Cl)c1 1796929 QZFCQIUBFMLTJG-UHFFFAOYSA-N 492.229 6.691 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 1865691 QVRNDMYLUHKFEE-VMPITWQZSA-N 473.743 7.116 0 40 JKAB O=C(c1ccccc1)c1ccc2c3c(cccc13)C(=O)N(c1ccc(OCc3ccccc3)cc1)C2=O 2056014 ZQBIFSBPAALOGD-UHFFFAOYSA-N 483.523 6.450 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)n2-c2ccccc2)cc1 2073061 GXSCMOZKJSIVIX-UHFFFAOYSA-N 492.604 6.400 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)Nc1ccccc1 2106336 ZSJUVFZRAGKWFS-UHFFFAOYSA-N 461.612 5.447 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NC1CCCCCC1 2177536 MXVMZAUZVCOTBY-UHFFFAOYSA-N 469.434 5.023 0 40 JKAB Cc1ccccc1NC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(Cl)c2)sc2c1CC[C@@H](C)C2 2186022 ZRNWDHBBUFQIQS-WBVHZDCISA-N 483.033 6.493 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 2249414 ZLXLTACIJXDJME-RPBOFIJWSA-N 456.933 5.461 0 40 JKAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(SCc5ccccc5Cl)ncnc4c23)CO1 2249649 SBZBPEWDNFMPBD-UHFFFAOYSA-N 494.041 7.297 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cc6ccccc6oc5=O)cc4)cc3n2)cc1 2419719 MYFLRTTZUBHJGE-UHFFFAOYSA-N 488.503 5.455 0 40 JKAB COc1ccc(NC(=O)CSc2cc(C(C)(C)C)nc3c(-c4ccccc4)c(C)nn23)cc1 2426845 KWKSHCPKPJNKRX-UHFFFAOYSA-N 460.603 5.742 0 40 JKAB C[C@H](CC(=O)OCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccccc1 2648205 QSRZVWDZXNWPSV-QGZVFWFLSA-N 484.474 5.633 0 40 JKAB O=C(Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)c1ccc(Oc2ccccc2)cc1 2648855 WUEGOBDSOSWXDY-UHFFFAOYSA-N 484.964 6.764 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1cc(C)n(C[C@H]2CCCO2)c1C 2660330 LMVSIJMEVONINS-MRXNPFEDSA-N 474.916 5.080 0 40 JKAB Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1S(=O)(=O)c1ccc(Cl)cc1 2694286 AXKANMYJNDOWMN-UHFFFAOYSA-N 468.987 5.791 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2704187 PDYYSTOWDYYKMR-VWLOTQADSA-N 455.510 5.260 0 40 JKAB CCOc1ccccc1-n1c(S)nnc1-c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)F 2792479 IMEWOTMLCHVOBJ-FUHWJXTLSA-N 468.533 5.181 0 40 JKAB COc1cc(-c2cc(=O)c3cc(OC(=O)c4ccccc4Cl)ccc3o2)cc(OC)c1OC 2888814 LEODSBIGWZILLD-UHFFFAOYSA-N 466.873 5.358 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccccc4Cl)c3N2)cc1OC 3012389 GDTOLYYCIUZBMB-XLIONFOSSA-N 494.901 5.144 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)sc2c1CCCC2 3096986 MGDJILAICHMPPR-SDNWHVSQSA-N 456.633 5.453 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3175689 BKJKUXDFLNNHRO-IGKIAQTJSA-N 483.015 5.949 0 40 JKAB CCc1cc(=O)oc2cc(OCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12 3227571 OBQIOIIOQJVMPW-UHFFFAOYSA-N 459.342 5.411 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)c1ccccc1 3268869 IXPVCSJULIIQMM-MUUNZHRXSA-N 480.564 5.967 0 40 JKAB COc1ccc(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1 3284355 ACYRBAZMOAMSCZ-UHFFFAOYSA-N 454.020 6.878 0 40 JKAB CCCCOC(=O)CSc1nnc(Cc2cccc3ccccc23)n1-c1ccc(C)cc1C 3284699 XLDCOIGDYWQPHN-UHFFFAOYSA-N 459.615 6.064 0 40 JKAB O=C(CSc1nnc(SCC(=O)c2cc3ccccc3o2)s1)c1cc2ccccc2o1 3299213 GWXXKUHJPRDDHK-UHFFFAOYSA-N 466.565 5.981 0 40 JKAB Cc1ccc(-c2c(Cl)c(-c3ccc(Br)cc3)nc3sc4c(c23)CCC4)cc1 3338863 XHLWCHSOQMSHHR-UHFFFAOYSA-N 454.820 7.843 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2c(NC(=O)C(C)C)sc3c2CCC3)c2ccccc2)c1 3435165 WDIBRFUBWDTKHO-XMMPIXPASA-N 490.625 5.985 0 40 JKAB Cc1ccc(-n2nc(C)c3c(C(=O)Nc4ccc(C(C)(C)C)cc4)cc(-c4ccccc4)nc32)cc1 3452658 DWYVHHXGWNFDLN-UHFFFAOYSA-N 474.608 7.254 0 40 JKAB Cc1ccc(COc2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3Cc3ccccc3)cc2)cc1 3633459 YVRHBFYJXFYCPL-MUUNZHRXSA-N 470.594 5.889 0 40 JKAB O=C(O/C(=C\c1nc2ccccc2n1Cc1ccccc1Cl)c1ccccc1)c1ccccc1 3876623 KNRZHYHUQUNGAG-DIBXZPPDSA-N 464.952 7.093 0 40 JKAB C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2cccc3cccc(c23)C1=O 6177320 RLXBJYKLWKRAKP-KBMIEXCESA-N 475.548 5.414 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)Nc3ccc(F)cc3)cc2c1 6197697 HLTFSPXVRGZACG-UHFFFAOYSA-N 468.642 5.161 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(CN2CCCCC2)cc1 6288764 HUYTZWSTUHQSFS-UHFFFAOYSA-N 452.407 5.115 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 6474660 HUNHUXTXPYGCGW-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB CCCC(=O)Nc1ccc2nc(CCC)n(Cc3ccc(-c4cccc(Cl)c4)cc3)c(=O)c2c1 6501596 OQPWDBPZOGGYNO-UHFFFAOYSA-N 474.004 6.456 0 40 JKAB C[C@@H]1CN(C(=O)c2c(NC(=O)c3ccccc3)sc3c2CC[C@@H](C(C)(C)C)C3)C[C@@H](C)O1 8387226 PHTFAQKLTQLKNF-ZHALLVOQSA-N 454.636 5.401 0 40 JKAB Cc1ccc(NC(=O)c2ccc(CSc3nnc(NC(=O)CCc4ccccc4)s3)cc2)cc1 8438378 QAODUYGARXOSTF-UHFFFAOYSA-N 488.638 5.962 0 40 JKAB COc1ccc(S(=O)(=O)N(C(=O)c2ccc(C)cc2)c2ccc3oc4c(c3c2)CCCC4)cc1 8439006 DHBLQIBNAWMVBN-UHFFFAOYSA-N 475.566 5.664 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCc2ccccc2)CN1c1ccc(Br)cc1 8753032 IOARGBHTNYCPGL-IBGZPJMESA-N 460.375 5.562 0 40 JKAB Cc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CC1=O 8755541 SXENFTPKWLFRFF-HXUWFJFHSA-N 459.977 5.988 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3Cc3cccc(Cl)c3)CC2=O)c1 8828309 OJXRGMDPXBKYJE-GOSISDBHSA-N 461.949 5.276 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5ccccc5c4)c3)nc2c1 8831043 ATXJGKHVMNZDCK-UHFFFAOYSA-N 451.551 6.392 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)c(O)c2)c1 8833336 VQCVVRGBPAZDBC-UHFFFAOYSA-N 489.597 6.123 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1cc(-c2ccncc2)nc2ccccc12 8845880 QBDGYYSHWXZKQW-UHFFFAOYSA-N 486.597 5.160 0 40 JKAB c1ccc(-c2cc(-c3ccccc3)c(Nc3nc(-c4cccs4)cs3)c(-c3ccccc3)c2)cc1 8857314 DYWIIMSVEQRXHC-UHFFFAOYSA-N 486.665 9.616 0 40 JKAB O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8900562 VXILRMWEPMRWNO-UHFFFAOYSA-N 483.742 6.893 0 40 JKAB Cc1nnc(SCC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)n1C1CCCCC1 8965695 BXBKONZGIMNQFU-HSZRJFAPSA-N 455.027 5.743 0 40 JKAB CCCCCCNc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 9111576 WNONPUAXUYKOIF-UHFFFAOYSA-N 472.724 7.003 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238358 HDBGOZYIRDSJPA-UXHICEINSA-N 499.493 5.501 0 40 JKAB CCOc1ccc(C(=O)CSc2nc(C)cc(C)c2C(=O)Nc2ccccc2OC)cc1 9250158 MTEBPDXMSLUBAT-UHFFFAOYSA-N 450.560 5.333 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2cccc(C)c2)cc1 9308983 NELZAABGKQXLNL-UHFFFAOYSA-N 456.398 6.850 0 40 JKAB CCCCN(C(=O)CSc1nnc2n(-c3cc(C)cc(C)c3)c(=O)c3ccccc3n12)[C@H](C)CC 9336242 OMLPAIVQBZVKLZ-HXUWFJFHSA-N 491.661 5.170 0 40 JKAB O=C(NCc1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1ccccc1)c1ccccc1 9368952 RKFOYWQUQSWWCA-UHFFFAOYSA-N 468.504 5.508 0 40 JKAB O=C(Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1cccs1 9371796 ALGTXPXJYZRIKN-HDLCADABSA-N 477.541 5.364 0 40 JKAB Cc1c(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@H]2CCS(=O)(=O)C2)oc2ccccc12 9409979 XBDXPPPCNBLSDJ-IBGZPJMESA-N 483.973 5.484 0 40 JKAB COc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2ccc(F)cc2Cl)cc1O 9410114 KCITWXMMGGBYPP-UHFFFAOYSA-N 467.884 5.604 0 40 JKAB biogenic Cc1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)c2c1 9430830 SRAMYFBBMISDBV-UHFFFAOYSA-N 458.583 5.793 0 40 JKAB COc1ccc(-c2coc3cc(OCC(=O)Nc4ccc(F)c(Cl)c4)ccc3c2=O)cc1OC 9481067 VLSMXOBGITUSEF-UHFFFAOYSA-N 483.879 5.287 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@H](c2ccccc2)N2CCC(Cc3ccccc3)CC2)c1C 9494713 APAKGBCDWFIINW-PMERELPUSA-N 494.704 7.661 0 40 JKAB CC(C)(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1 9614534 DEIIDJDTCOHPJO-MHZLTWQESA-N 482.407 6.298 0 40 JKAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9620067 MPLJAFMOUUSESZ-MRXNPFEDSA-N 452.967 5.339 0 40 JKAB CCOc1ccccc1-n1c(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)nnc1-c1cccnc1 9633695 SSHUCTONWPRNQS-SFHVURJKSA-N 491.592 5.006 0 40 JKAB COc1ccc(-c2nc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)cs2)cc1OC 9781955 JXGCFMSUTHMIQD-UHFFFAOYSA-N 465.600 5.457 0 40 JKAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(Cl)cc1 9855881 GWKDSAWWIJVYRT-UHFFFAOYSA-N 462.908 5.226 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4Cl)n2)Cc2ccccc2O3)cc1 9859686 KSYHAKQRJXQODH-UHFFFAOYSA-N 473.985 6.533 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(CN4CCCC4)n3-c3ccccc3)cs2)c1OC 9876196 NUNLMUJOFMNHCH-UHFFFAOYSA-N 493.658 5.296 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2SCc2ccccc2)cc1S(=O)(=O)N1CCCC1 9882309 PQOWEZYDXVWEIE-UHFFFAOYSA-N 482.627 5.024 0 40 JKAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 9892391 WONMLKQSVDLKHR-RUZDIDTESA-N 473.548 5.105 0 40 JKAB CCCCc1ccc(NC2=C[C@H](c3ccc(F)cc3)N(c3ccc(CCCC)cc3)C2=O)cc1 9968669 DJXSTJICRAWNIW-GDLZYMKVSA-N 456.605 7.595 0 40 JKAB COc1ccc(/C=C/C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1OC 10166169 SPGBCRBNYZOGLV-ONNFQVAWSA-N 462.493 5.218 0 40 JKAB OCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 11690485 XVGWJEUHIWIFGV-ISKFKSNPSA-N 499.792 5.716 0 40 JKAB O=c1oc2cc(OCc3cccc(C(F)(F)F)c3)ccc2cc1-c1nc2ccccc2s1 11867636 PNKOQVKJFFLRFJ-UHFFFAOYSA-N 453.441 6.668 0 40 JKAB biogenic CCCCOc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12193374 IUYDIZTZGITFJC-LEAFIULHSA-N 458.558 6.125 0 40 JKAB Nc1c(C(=O)Nc2nccs2)sc2nc(-c3ccc(Cl)cc3)cc(-c3ccco3)c12 12250521 ZZNFITJATMNLHZ-UHFFFAOYSA-N 452.948 6.168 0 40 JKAB O=C(OC[C@H]1CCCN2CCCC[C@H]12)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 12374699 PMRMMWVUQKTXJX-OXQOHEQNSA-N 492.929 5.490 0 40 JKAB O=C1[C@@H]2[C@H](c3ccc(Cl)cc3Cl)N[C@@H](Cc3ccccc3)[C@@H]2C(=O)N1c1ccccc1 12376246 JZNSHSOKIWJMSS-MLCQCVOFSA-N 451.353 5.055 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccn1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 12477357 PRMQCHCZTUHEPX-RUZDIDTESA-N 465.594 5.044 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2F)cc1 12479500 UJMSHCPGBNWRDI-RUZDIDTESA-N 464.537 5.654 0 40 JKAB FC(F)Oc1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc4c(c3)OCCO4)=NN12 12561624 ARBWXGYQWXSZHK-DVECYGJZSA-N 450.441 5.302 0 40 JKAB O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)Nc1ccccc1Br 12636120 DLFHTCQYQRXSOX-UHFFFAOYSA-N 474.449 5.941 0 40 JKAB C[C@H](Sc1nnc(/C=C/c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12857641 YGYOISJTPRVFIG-VKJYCEFSSA-N 470.879 5.906 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3CCC(c4ccccc4)=N3)n2C2CCCCC2)cc1 13128064 UMCVESYCKNERGC-UHFFFAOYSA-N 475.618 5.188 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2cccs2)c1 13497211 ANTHXQBEDQMSMP-AREMUKBSSA-N 476.642 5.632 0 40 JKAB COc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2cccs2)c1 13497277 WXBJMVAAXPGUTK-DEOSSOPVSA-N 482.602 5.191 0 40 JKAB C[C@@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13668348 PEODVRUIEARORR-MRXNPFEDSA-N 485.477 5.715 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2Cl)cc1 13668450 AQZUEPVOZYKANM-HXUWFJFHSA-N 499.076 6.019 0 40 JKAB CC[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715760 YNCPXCBECKDOBT-NRFANRHFSA-N 458.580 5.160 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2OCc2ccc(Cl)cc2)n2ncnc2N1 13839357 OHZVMQZCKMSWAW-DEOSSOPVSA-N 471.948 5.438 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(F)c4)o3)cc2Cl)CC1 13946352 BGZUECAHIFNGOD-UHFFFAOYSA-N 469.944 5.296 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(Br)cc1 14071254 CPXSGWRXKAILMT-UHFFFAOYSA-N 486.222 5.765 0 40 JKAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 14091676 OMENUNJLAFPDPD-UHFFFAOYSA-N 479.631 5.060 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)c1ccc(Br)cc1 14152796 TUVVQICAUPRDKG-UHFFFAOYSA-N 487.728 6.553 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CCCCc3nc4ccccc4s3)cc2)cc1 14237479 USGZTPATAQTCNQ-UHFFFAOYSA-N 459.571 5.909 0 40 JKAB Cc1cccc(Cc2cnc(NC(=O)c3oc4ccccc4c3CSc3ncn[nH]3)s2)c1 14249338 UJCPDHWUFADWJM-UHFFFAOYSA-N 461.572 5.451 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc2oc(-c3cc(C)cc(C)c3)nc2c1 14270867 OXUBGMAPLPXCHY-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2nc3c(Cl)cccc3s2)c1Cl 14272450 OVTXFXQGJQMUFE-UHFFFAOYSA-N 450.174 6.544 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccc(C)cc4o3)c2)cc1Cl 14275122 PJVTWGJMIDWEBB-UHFFFAOYSA-N 481.961 5.688 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 14276194 BDALFTAGXWMFKL-VGOFMYFVSA-N 475.957 5.865 0 40 JKAB CCOC(=O)c1sc2nc(C)nc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2c1C 14358798 OLSISCNMVCFCIW-UHFFFAOYSA-N 461.631 6.696 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1ccc(Cl)c(Cl)c1 16492150 PWUGYFOTDWYBRE-UHFFFAOYSA-N 455.366 7.046 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4OC)c3)nc2c1 16611259 KTLPJFSPYKCMOE-INIZCTEOSA-N 459.571 6.144 0 40 JKAB COc1ccc(-c2csc(NC(=O)CCCc3nc(-c4ccccc4Cl)no3)n2)cc1 19816288 FSOMPPQHTFOWBJ-UHFFFAOYSA-N 454.939 5.484 0 40 JKAB Cc1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)c(Cl)cc1Cl 19943590 GEDVHBXIVQHWAS-UHFFFAOYSA-N 454.206 5.120 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 20454791 LLSASZUZENXYME-QHCPKHFHSA-N 456.539 5.039 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 20459400 ROCASZRBDTZMQE-VWLOTQADSA-N 480.630 5.083 0 40 JKAB Cc1ccc(-c2cc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)[C@H]3CCS(=O)(=O)C3)no2)cc1C 21524255 BYYDNYXLYHCENU-QHCPKHFHSA-N 480.630 5.085 0 40 JKAB Cc1nc(S[C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)n(C[C@@H]2CCCO2)c1C 21568766 BTJCZSSXCJXXEX-YKSBVNFPSA-N 465.619 5.377 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 21596028 FXDRSMGDIAVSDL-ZDUSSCGKSA-N 493.467 5.557 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 22524598 VSTOQAQWEANQRN-HHHXNRCGSA-N 452.554 5.608 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)c1 22532882 OCEDQSZGUQCTJU-UHFFFAOYSA-N 452.004 6.360 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 22743501 PAUGVSRDEYBUSU-UHFFFAOYSA-N 485.996 7.045 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccc2ccccc2c1 22757832 AIHOMGAPDRRNOZ-UHFFFAOYSA-N 497.467 6.114 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608665 YPCOPYJZNAJHHK-UHFFFAOYSA-N 485.005 5.313 0 40 JKAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N[C@@H](Cc1ccccc1)c1ccccc1 24863979 NURKROOPLPJKAO-QHCPKHFHSA-N 493.032 5.240 0 40 JKAB Cc1ccc(-c2cc(-c3nnc(SCc4csc(-c5ccccc5)n4)o3)c3ccccc3n2)cc1 25390391 CYUWWLLTJZINFX-UHFFFAOYSA-N 492.629 7.676 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1sc2ccccc2c1Cl 26124502 OYDZBJFQNSFOPH-UHFFFAOYSA-N 453.354 6.503 0 40 JKAB CCCc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2ncc(-c3ccccc3)c2n1 27585103 ZQQOIKBAEQFUKM-UHFFFAOYSA-N 487.651 6.260 0 40 JKAB CCN(C(=O)COc1ccc(Br)cc1)[C@H](c1ccc(OC)cc1)c1c[nH]c2ccccc12 27993326 LAUOJJBHQZAKSI-AREMUKBSSA-N 493.401 5.956 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2c(C)cc(C)c(N(C)S(=O)(=O)c3ccccc3)c2C)c(C)c1 28295639 ROWWQLNXXWOYFH-UHFFFAOYSA-N 486.659 5.163 0 40 JKAB COc1ccccc1CSc1nnc(Nc2ccc(Cl)c(Cl)c2)c(=O)n1-n1cccc1 28534606 IZPVIFBONQDJQX-UHFFFAOYSA-N 474.373 5.103 0 40 JKAB COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN(C)CCc4ccccn4)C=C3C)o2)cc1 30883310 ZWSQBOWIKMJQQB-DPZBCOQUSA-N 474.649 5.712 0 40 JKAB biogenic,in-vitro O=C(O)CCCCCCCc1ccccc1OC(=O)CCCCCCCc1ccccc1O 31165281 UZTIVCFCYPWFAA-UHFFFAOYSA-N 454.607 6.849 0 40 JKAB biogenic,in-vitro O=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1cccc(I)c1 32126800 QRSDKLKBFZAURY-UHFFFAOYSA-N 490.300 6.505 0 40 JKAB Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1cc2ccc(Br)cc2[nH]1 32760433 VPLPNLWCFULWIM-UHFFFAOYSA-N 464.367 5.476 0 40 JKAB COc1ccc(CN2CCc3nc(SCc4nc(-c5cccc(C)c5)oc4C)nc(O)c3C2)cc1 33287203 LEDQSFMOBCOSDF-UHFFFAOYSA-N 488.613 5.313 0 40 JKAB CCOc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1ccccc1Cl 33653081 WTUUZBKYXXTQKF-UHFFFAOYSA-N 454.817 5.852 0 40 JKAB O=C(O)CCC(=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 33657266 LLZZKDDEAGYORC-WDPMDDHKSA-N 457.357 5.981 0 40 JKAB CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(Cc3c(F)cccc3Cl)c12 39556827 JYVVHJSFRAEQJT-OYKKKHCWSA-N 490.003 6.307 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 39985275 MJCSLRMVGOXMSM-UHFFFAOYSA-N 490.623 5.603 0 40 JKAB Cc1ccc(N([C@@H](C)C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(C)(=O)=O)cc1 44840757 LJEIFVKFDKNPQL-FQEVSTJZSA-N 492.641 5.317 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2c(sc3ncccc32)c1=O 48988240 MRWLFCIWXAQVFP-UHFFFAOYSA-N 489.022 5.199 0 40 JKAB O=C(NCc1cccnc1Oc1cccc(F)c1)NCc1cccnc1Oc1cccc(F)c1 58031151 HYQMWHXKFRQOLZ-UHFFFAOYSA-N 462.456 5.339 0 40 JKAB O=C(Nc1ccc(Oc2ncccn2)cc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 59360565 IMBFSIQJOYQIBW-UHFFFAOYSA-N 459.815 5.379 0 40 JKAB Cc1cc2c(cc1C)N=C(c1ccc(F)cc1)CC(SCC(=O)Nc1c(C)cccc1C)=N2 65026522 QCLBRIMQXAPESV-UHFFFAOYSA-N 459.590 6.986 0 40 JKAB COc1ccc2oc(/C=C/C(=O)Nc3ncc(Cc4ccc(Cl)c(C(F)(F)F)c4)s3)cc2c1 67339585 SGYUWUCTXRZBMG-QPJJXVBHSA-N 492.906 6.813 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(OC)c(OC)c2)cc1 71328045 LHXHFTISGDANGI-UHFFFAOYSA-N 469.607 5.192 0 40 JKAB O=C(N[C@@H](CCc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749167 WSAZRJANUJZPLG-QHCPKHFHSA-N 469.459 5.630 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2cc3ccccc3n(CC(C)C)c2=O)S1 96117117 WOULCWZTVNBZRU-GCJKJVERSA-N 480.634 5.164 0 40 JKAB CN(C)c1ccc(C2=NN(C(=O)/C=C/c3ccccc3)[C@H](c3ccc(Br)cc3)C2)cc1 97105018 RCPZOVCYFNELET-AZYSCILLSA-N 474.402 5.906 0 40 JKAB CCOc1ccc(-c2cs/c(=N/c3ccc(-c4nnc5n4CCCCC5)cc3)n2CC)cc1 100142170 VCWWRZQJNSJECR-CYYJNZCTSA-N 459.619 5.853 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)c1ccccc1 100633185 IUIQRGPGPXBRHV-VLECTGLKSA-N 450.648 6.098 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4nc(C(F)(F)F)nn4[C@@H](c4cc(F)cc(F)c4)C3=C(O)C2)cc1 102667558 UZXIHFNSOLVOFR-ODXCJYRJSA-N 476.405 5.649 0 40 JKAB CN1[C@@H]2c3ccccc3[C@H]1[C@@H]1[C@@H]2[C@H]2O[C@H]1c1cc3c(cc12)[C@H]1O[C@H]3[C@H]2[C@@H]1[C@@H]1c3ccccc3[C@@H]2N1C 104228959 PYSUFBAWMWFLQU-RHBQGYJASA-N 472.588 5.886 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1Cc1ccc(Cl)c(Cl)c1 106715568 JTLATWUTSMPLQG-CFRMEGHHSA-N 493.415 7.233 0 40 JKAB C[C@@H](NC(=O)c1cccc(Cl)c1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 107784743 SRLFEQMAGVTXIB-UZUQRXQVSA-N 458.002 5.222 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 108897410 BSUDOZZKUSJKRF-TXDAXLQXSA-N 481.445 5.278 0 40 JKAB COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(Br)cc1OCC(=O)O 144671759 VIGKVRMLTUULSR-UHFFFAOYSA-N 479.330 5.645 0 40 JKAB Cc1cccc(COc2c(Cl)cc(/C=c3\sc4nc5ccccc5n4c3=O)cc2Cl)c1 147463791 ZKGANRKSSSYABG-MTJSOVHGSA-N 467.377 5.651 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCc1ccccc1 214673284 ZRBFJTBAYBRBPT-LFVJCYFKSA-N 488.565 5.339 0 40 JKAB O=C1S/C(=C/c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccc(I)cc1 215204997 IYJMWYDSJSJAIE-OQLLNIDSSA-N 489.256 5.547 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 216471845 MDNXADYZRRZEQR-QFIPXVFZSA-N 472.994 5.554 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 222692987 PKJDTQUPPZVCEC-JOCHJYFZSA-N 479.448 5.629 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 222706742 FGIXYPZEKBIAMQ-HSZRJFAPSA-N 495.516 6.175 0 40 JKAB C[C@@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc2c(c1)CCCC2 222966712 KTWJUWKZRXFNGS-QGZVFWFLSA-N 469.006 5.511 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 222976600 RWCBKUVLOVZRPJ-SFTDATJTSA-N 455.425 5.407 0 40 JKAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223118087 HNCMTXRFATTZIP-DHIUTWEWSA-N 481.033 5.170 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 223165857 IWLUFIJZIVEOFP-LJQANCHMSA-N 495.845 5.203 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 223175396 GDUKNYKBWSPDDH-NRFANRHFSA-N 481.489 5.949 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 223181231 XFGAWUDYFKBVMR-QFIPXVFZSA-N 461.071 5.604 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)cc1 223220975 SKSWRFOVHKEKQO-PKTZIBPZSA-N 452.649 5.058 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(Cl)cc1 223330732 MLCGAXINMNHAFO-LJQANCHMSA-N 473.853 5.682 0 40 JKAB Fc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c(Br)c1 223364314 SUQNLLCMIFNYHL-YADHBBJMSA-N 498.377 6.009 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 223365151 VBLGRWWSTZTGHX-GOSISDBHSA-N 481.489 5.950 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccccc2)cc1C 223472554 GETULXUBNHCHFY-UHFFFAOYSA-N 470.594 5.389 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 223559045 HRUOEGMRSSUZLB-PMERELPUSA-N 478.592 5.324 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 223684969 VHTLZBHVEWNACT-XMMPIXPASA-N 485.411 5.148 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223782217 GQGAZSBQISYXCK-QFIPXVFZSA-N 479.448 5.713 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1 223853136 JVHOVSIRZXTSDM-ZEQRLZLVSA-N 459.596 6.017 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 223899811 MYGBUDQPRGWKHG-NRFANRHFSA-N 451.394 5.096 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 223901210 XKLNULATFJEQBC-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1 224253489 MJJSSPRHBUGMAT-UHFFFAOYSA-N 462.428 5.618 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1cccc(C)c1 224254106 YCANHJYFSCIDRV-DQEYMECFSA-N 468.582 5.144 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1COc1ccccc1 224368556 MDVOPQKOAJEKBO-UHFFFAOYSA-N 484.518 5.646 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)S(C)(=O)=O 224655269 HICBGPPOSMYADL-UHFFFAOYSA-N 484.621 5.774 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)s2)cc1 224709770 MDNVUIWIUJWNQR-UHFFFAOYSA-N 451.935 5.698 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224777198 PVYSQCBPQJJBQX-NRFANRHFSA-N 483.096 6.436 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224807660 ADYYAZXZPLBJPQ-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224816922 OCCOSMRIXGGQDQ-MUUNZHRXSA-N 472.604 5.376 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 224833640 DJHADBNQDFUKBS-QHCPKHFHSA-N 479.448 5.732 0 40 JKAB Cc1cccc(C(C)C)c1N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)S(C)(=O)=O 224859749 NTLQHFKUSQTJFH-UHFFFAOYSA-N 494.657 5.031 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1Cl 224948881 DACYJFRJTWAEAU-PKTZIBPZSA-N 461.978 5.106 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1Cl 224965990 VMWFNUOAEZHZQV-DNQXCXABSA-N 478.980 5.851 0 40 JKAB COc1cccc(CN(C(=O)CCCOc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225128640 WPNZUCWQIXJGRI-MUUNZHRXSA-N 488.628 5.019 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1NC(C)=O 225315170 JYKMMWDSGGXTAQ-KAYWLYCHSA-N 497.624 5.325 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CCc3ccc(Cl)c(Cl)c3)c2)cc1 225332485 ZHMCXUUCRNJTFP-UHFFFAOYSA-N 454.397 7.093 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 225353479 KEOGZJLDYXKEAE-AREMUKBSSA-N 466.691 5.527 0 40 JKAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Cl)c1)Nc1ccccc1 225500138 DFKRJJOZPYLLMZ-DQEYMECFSA-N 488.016 5.137 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(F)cc3)no2)n1Cc1ccc(Cl)cc1 225533207 KEMIMHZFOKYYLK-UHFFFAOYSA-N 478.936 5.580 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(OC)cc1 225603436 NRVBUZBHCRRAHU-NTKDMRAZSA-N 475.029 5.230 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)c2ccccc2O1 225653458 DBPPOTQVBFUSNZ-RUZDIDTESA-N 492.641 5.633 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 225657984 CHAIBEUQKYUVIP-HNNXBMFYSA-N 471.812 5.215 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 225693845 MMALQGWRYABPLL-HTAPYJJXSA-N 465.421 5.403 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 225694417 RZGLHUDBTZDZSP-VGSWGCGISA-N 479.448 5.711 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)c2ccccc12 225753156 HLLMCOCBCJOXIV-UHFFFAOYSA-N 456.413 7.632 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225936907 LGATVSFZTOVERJ-HDICACEKSA-N 473.090 5.089 0 40 JKAB CC1=C[C@H]2C[C@@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCc4c(Cl)cccc4Cl)cc3)C(=O)[C@H]12 226409892 SGHNGZUXFDJZOI-ACRWPFGISA-N 456.325 5.052 0 40 JKAB CN1C(=O)CCCC[C@]12CN(Cc1ccccc1OCc1cccnc1)C[C@H]2c1ccccc1 257266532 MDKAIRDCWZHOBH-LITSAYRRSA-N 455.602 5.031 0 40 JKAB Cc1cc(Oc2ccccc2F)nc([C@H]2CCCCN2C(=O)c2cccc(Cn3ccnc3)c2)n1 257291389 QGTFTNDKFGUHLM-HSZRJFAPSA-N 471.536 5.329 0 40 JKAB COc1cc(CN2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCCn1ccnc1 257339875 ZDOBYOYQYZWNRV-GDLZYMKVSA-N 493.648 5.119 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc1 408577158 IIVLUESDEIHSHL-KRWDZBQOSA-N 488.975 5.057 0 40 JKAB CC(C)CNC(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 408594210 NUZROTDAFLKYMS-UHFFFAOYSA-N 473.982 5.711 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)cc1Cl 408616913 DBLUEQUTCLNIRU-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB CCc1nc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)O)n[nH]1 408631916 NESWCPZUSNMRCA-MFOYZWKCSA-N 450.347 5.471 0 40 JKAB O=C(O)/C(=C/c1ccc(I)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 408635211 YENSOVGKQDZWOH-ZROIWOOFSA-N 484.702 5.212 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(OC)c1 408665315 DOSCXQCUYIUCDT-UHFFFAOYSA-N 476.916 5.368 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(OCc5ccccc5)cc4)cc3)C(=O)[C@@H]2C1 408686743 SRJYVTXXVVCVQV-IZZNHLLZSA-N 466.537 5.364 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(Br)cc2)cc1 408699069 UKJJZGVVZMKIAU-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccccc1CSCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408924298 GHVZQLJHOPBPPD-UHFFFAOYSA-N 461.008 5.321 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408972935 HXYIFNYHPTYHEX-VWLOTQADSA-N 450.991 5.717 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(c3ccc(Cl)cc3)N2[C@@H]1c1ccccc1 408991962 RUQKCHSIQDFDSE-RUZDIDTESA-N 472.997 6.773 0 40 JKAB O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1cccc(Br)c1 409005457 DOCBAWRTRUMCJF-UHFFFAOYSA-N 474.380 5.021 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)Cc2c(Cl)cccc2Cl)cc1 409006115 MERSYRKMBUJACO-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409013364 NDNCOVVPVBBRMJ-UDWIEESQSA-N 452.869 5.164 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)ccc2C)cc1C 409109060 XGGMXEDLIMPHTR-UHFFFAOYSA-N 477.033 6.168 0 40 JKAB CCCc1sc2nc(SCCOc3ccccc3Cl)n(-c3cccc(C)c3)c(=O)c2c1C 409110063 QOPFRBDFQLSYOY-UHFFFAOYSA-N 485.074 6.841 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1cccc(F)c1 409111902 DVLMWPCKBLRNTG-UHFFFAOYSA-N 458.371 6.795 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2cn(Cc3ccccc3Cl)c3ccc(Br)cc23)C1=O 409129608 UVPPVHXRNSBVPD-UKWGHVSLSA-N 489.822 6.550 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC 409143130 UWCVNGLGRDWRPM-QGZVFWFLSA-N 484.799 5.711 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C(=O)N1c1ccc(Cl)cc1 409190667 UYOURZWWVADVCA-GZTJUZNOSA-N 464.420 7.447 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4ccc(Cl)cc4)cc3)C(=O)O2)cc1Cl 409198857 FYSSGZLUINUNQR-MTJSOVHGSA-N 488.348 5.414 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3cc(OC)cc(OC)c3)n2C)cc1 409204868 CTIYRQGXEUIRRB-RQZHXJHFSA-N 460.555 5.188 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 409233214 DKZRYMZMHDQDQR-OEAKJJBVSA-N 484.943 5.339 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1cc3c(cc1Br)OCO3)[C@H]1Cc3ccccc3[C@@H]21 409333002 ACHQTLFZXCDZFW-JWNTYJGQSA-N 464.315 5.347 0 40 JKAB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1\SC(=O)N(c2ccc(Cl)cc2)C1=O 409354888 AVEZYNIVMJYLGE-MSXFZWOLSA-N 480.029 7.057 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 409410330 MLIFFQRNNBTELC-UHFFFAOYSA-N 484.621 6.058 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2ccccc2O)c(C)c1 409412491 PAQVIQHAECQPGP-UHFFFAOYSA-N 472.614 5.913 0 40 JKAB C[C@]1(Cc2ccccc2Cl)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccccc3)ccc2O1 585267182 LPZXTJMLNNMNHD-MHZLTWQESA-N 463.961 5.393 0 40 JKAB CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccccc4)ccc3O2)cc1 585268295 ZABFXROAVJSVCB-WJOKGBTCSA-N 485.624 6.038 0 40 JKAB CN1CCCCN(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562477 VZYBOADZLAYWRX-GGAORHGYSA-N 490.522 5.283 0 40 JKAB COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(Cc4ccncc4)CC3)C2)cc1 643581741 WKHKMLGSONVQMX-UHFFFAOYSA-N 499.699 5.980 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2ccc(F)c(-n3cccn3)c2)Cc2ccccc21 643587838 PJTCAVAOEXOYTA-UHFFFAOYSA-N 490.623 5.997 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Oc2ccc(OS(=O)(=O)c3cc(C)c(C)cc3C)c(C)c2)cc1C 1889302522 IQJQRYNKXGLIGL-UHFFFAOYSA-N 488.627 5.381 0 40 JKAB O=C(N[C@H](Cc1ccccc1)c1ccc2c(c1)OCCCO2)c1cccc(I)c1 668044 MLXAGMFRXYQAJM-OAQYLSRUSA-N 499.348 5.166 0 40 JKAB COc1ccc(-n2c(-c3ccc(C)cc3)cnc2SCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 881668 RGNBUQZASKDFNG-UHFFFAOYSA-N 486.597 5.546 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)Nc2ccc(OC)cc2)cc1 884259 UXBDPCSDHDQLFT-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccccc2C)nnc1-c1ccccc1O 887609 RTWGDUYKFYLYCQ-QGZVFWFLSA-N 460.559 5.076 0 40 JKAB COc1cc(C(=O)N(C[C@@H]2CCCO2)c2nc(-c3ccc(Cl)cc3)cs2)cc(OC)c1OC 932785 NOJNDMSTUQDSKO-SFHVURJKSA-N 488.993 5.315 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(Br)c(Br)c3)c3ccccc3n2)o1 997401 YHYKPKLASCJKIT-UHFFFAOYSA-N 486.163 6.581 0 40 JKAB CC(C)c1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1COC(C)(C)C2 1302071 WHSDJAPABAJYIN-UHFFFAOYSA-N 482.631 5.216 0 40 JKAB COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@@H](C(C)(C)C)CC5)cc1 1326994 WNJZOXKVPWQRAC-AWEZNQCLSA-N 481.647 5.229 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327648 VQDWKGOKTHHLJH-UHFFFAOYSA-N 451.910 5.408 0 40 JKAB COc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 1383589 LHTUJKHJNDXBBD-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB CC(C)c1cccc(C(C)C)c1OCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1758027 XJAYGCABSVRKEN-UHFFFAOYSA-N 489.059 7.823 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3Cl)oc2c1 2057005 DRPMPNODBPHTCS-UHFFFAOYSA-N 456.354 6.237 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(CC)cc23)cc1 2079822 RSKPEYKBFLEBGT-UHFFFAOYSA-N 458.945 6.547 0 40 JKAB CCOc1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1OCC 2080989 GXSBVCMOTQUXBV-SXGWCWSVSA-N 497.716 5.087 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 2084744 WRHIRVZLOFKSCV-MRXNPFEDSA-N 455.583 5.829 0 40 JKAB COc1ccc(CN(CC[C@H](c2ccc3c(c2)OCO3)c2ccccc2OC)C(C)=O)cc1OC 2221383 AHTQDECRPMPTOZ-JOCHJYFZSA-N 477.557 5.012 0 40 JKAB biogenic COc1ccc(-c2nc3c4c(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)oc4ncn3n2)cc1 2258462 BUYAQPVSSLFVOD-UHFFFAOYSA-N 478.508 5.897 0 40 JKAB C[C@@H](C(=O)N[C@H](c1ccccc1)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 2359296 VWHDSCKWGCCBJU-CCLHPLFOSA-N 460.533 5.244 0 40 JKAB CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1 2362424 LEWTUXVHNKDUEH-QHCPKHFHSA-N 475.614 5.107 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4cc(Cl)cc(Cl)c4)c23)cc1 2389274 KFKLLWBHQJOPBN-UHFFFAOYSA-N 460.411 6.704 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)nnc1-c1ccccc1F 2643500 RNEICEQYRMLADB-UHFFFAOYSA-N 485.585 5.734 0 40 JKAB O=C(CCCCCn1c(SCc2ccccc2Cl)nc2ccccc2c1=O)NCc1ccco1 2970460 WEYPQCXLAXNGDH-UHFFFAOYSA-N 496.032 5.812 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)Nc1ccc(Cl)cc1)CC2 3006843 BMSIBPJIBIDSBR-DEOSSOPVSA-N 480.992 6.184 0 40 JKAB Cc1cccc(C)c1NC(=O)c1ccccc1N(Cc1ccccc1)C(=O)c1ccccc1Cl 3190368 USYNYGQGSJFNQR-UHFFFAOYSA-N 468.984 7.056 0 40 JKAB C[C@H](OC(=O)c1cc(-c2ccco2)nc2ccccc12)C(=O)Nc1ccc(Cl)cc1Cl 3247376 RCFIWRVGKPYODI-ZDUSSCGKSA-N 455.297 5.986 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1cccc(Oc2ccccc2)c1 3269945 QZSMFWCTBPPSDD-UHFFFAOYSA-N 496.567 6.597 0 40 JKAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCc4cccc(C(F)(F)F)c4)cc3)ccc12 3281906 MMBMEERDIRFYPF-UHFFFAOYSA-N 468.427 6.056 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)nnc2-c2cccc(C)c2)cc1 3293023 LXFCYVSBVHFXNI-KRWDZBQOSA-N 497.451 6.977 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nnc1-c1ccc(C(C)(C)C)cc1 3301664 RRKBBAHRZFUYKR-SFTDATJTSA-N 476.690 6.422 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)NC(C)(C)C)nnc2-c2ccc(Br)cc2)c1 3311975 XRHRLNBWVPNMIN-UHFFFAOYSA-N 473.440 5.320 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2nnc(-c3cccnc3)n2-c2ccccc2)c2ccccc2)c1 3336638 WIDCRSMIDBHCIO-RUZDIDTESA-N 493.592 5.810 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 3353910 OQJBZDWDWREHMC-HSZRJFAPSA-N 466.578 5.012 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nc2sc3c(c12)CCC3 3358548 NQDPWGJRINWLML-UHFFFAOYSA-N 469.595 5.285 0 40 JKAB O=c1c2ccccc2nc(SCc2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1 3477841 ZSPZXTCYZMAVID-UHFFFAOYSA-N 470.981 7.124 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1OC 5946093 FXDQKPUKOMVOIN-UHFFFAOYSA-N 491.613 5.530 0 40 JKAB COC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OC)C1c1ccccc1Br 6077244 IYDSWLRYMDMTGO-UHFFFAOYSA-N 499.405 5.013 0 40 JKAB CCOc1ccc(NCc2nnc(SCc3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)cc1 6090009 HGGCGTPWNKRCTN-UHFFFAOYSA-N 486.685 7.176 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(F)cc23)cc1 6480734 CUBOJUJTQOSTAR-UHFFFAOYSA-N 489.572 6.124 0 40 JKAB CCCC(=O)Nc1ccc2nc(CCC)n(Cc3ccc(-c4ccc(Cl)cc4)cc3)c(=O)c2c1 6501578 UWNASAIZKSJNOV-UHFFFAOYSA-N 474.004 6.456 0 40 JKAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccs2)cc1 8691688 KALYRSAVKNVWHX-HSZRJFAPSA-N 493.654 5.064 0 40 JKAB aggregator COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2)CC1=O 8755728 YCJZGDJNPBHNGW-IBGZPJMESA-N 475.976 5.688 0 40 JKAB O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1ccc(Cl)cc1C(=O)c1ccccc1 8781097 KLTCFMFFJCRRAL-UHFFFAOYSA-N 489.182 6.109 0 40 JKAB COc1ccccc1[C@H]1CN2C(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789057 YXUBIQKBPPOZFA-DJUQAAIZSA-N 479.580 6.129 0 40 JKAB biogenic Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)c1C 8810519 RNFGAEYSPGVHTB-UHFFFAOYSA-N 467.349 5.802 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(OC)cc3)CC2=O)cc1 8828250 RTRSIXGGTKNTLC-QFIPXVFZSA-N 469.585 5.597 0 40 JKAB CN1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2Cl)CC1 8832654 VLJPXSKXCULBTD-UHFFFAOYSA-N 454.810 5.866 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 8833389 IBYZOJKKUHWIQR-UHFFFAOYSA-N 482.754 7.702 0 40 JKAB COCCCn1c(C)c(C)c(S(=O)(=O)c2cccc(Cl)c2)c1NC(=O)c1ccc(Cl)cc1 8836349 NEHWMCHTTZKXAG-UHFFFAOYSA-N 495.428 5.533 0 40 JKAB CCOc1cc([C@@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCOC(C)C)ccc1O 8845501 FGBJFCZRAUWVQO-RUZDIDTESA-N 499.995 5.209 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N3C(=O)/C(=C/c4ccccn4)N=C3c3ccccc3)cc2)cc1 8857460 IAVGBMUSGNVVES-XHPQRKPJSA-N 458.521 5.477 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1 8869869 QXOQFFUZPHNFEN-VWLOTQADSA-N 479.642 5.628 0 40 JKAB CCOc1ccc2nc(NC(=O)c3nc(SCc4cccc(C)c4)ncc3Cl)sc2c1 8917108 AKUGGXMSOZQEPC-UHFFFAOYSA-N 471.007 5.991 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)/C=C/c4ccco4)c2)N3)C1 8919554 LWUXCSQWZNPRON-CEQMNXNESA-N 490.625 6.930 0 40 JKAB COc1ccc(-c2cncnc2-c2ccc(OCc3c(Cl)cccc3Cl)cc2O)cc1OC 9129706 NGSCEVVLGUBLNG-UHFFFAOYSA-N 483.351 6.419 0 40 JKAB biogenic CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N[C@@H](C(N)=O)c3ccccc3)c2c1C 9255121 YUTBWBBLJMNSPI-HXUWFJFHSA-N 492.626 5.107 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(COc5c(C)cccc5C)nc4c32)cc1 9281263 ZIQPKZGBORZBOC-DEOSSOPVSA-N 480.524 5.320 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2ccc(C)cc2)CC1=O 9282335 DRZAOWNOSWNFQB-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB COc1cccc(OCCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2OC)c1 9434936 JSPWSBXYAKUNSW-UHFFFAOYSA-N 492.597 5.396 0 40 JKAB Cc1ccccc1-c1noc(CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)n1 9502004 DHZAOLUCLTXFDO-UHFFFAOYSA-N 458.518 5.235 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12 9581979 PMFYHLIKQGQDDH-MMTVBGGISA-N 451.570 5.241 0 40 JKAB COCCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(OCc2ccccc2)c1 9601558 PISZTJVEGRGDRD-UHFFFAOYSA-N 457.530 5.116 0 40 JKAB CC(=O)c1sc2nc(CSc3nc(-c4cccs4)cn3-c3ccccc3)[nH]c(=O)c2c1C 9613456 GYWAJWPHKOYUBV-UHFFFAOYSA-N 478.624 5.702 0 40 JKAB CCCCn1c(SCC(=O)Nc2cccc(SC)c2)nc2c(oc3ccccc32)c1=O 9749546 SVACWHSAYDDGIX-UHFFFAOYSA-N 453.589 5.396 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)c1C 9834624 AXDPOLHBBCGEOS-UHFFFAOYSA-N 459.527 5.132 0 40 JKAB Cc1cc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n(-c2ncnc3c2cnn3-c2ccccc2)n1 9845208 ZSXNEPKRHPAHPJ-UHFFFAOYSA-N 497.990 5.414 0 40 JKAB O=C(Cc1ccccc1)n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1 9847086 IFHVNAAZIDIRTD-UHFFFAOYSA-N 466.372 5.692 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(N3CCCCC3)cc2)cc1 9858049 MQSUBPMDAFLGBZ-UHFFFAOYSA-N 473.602 5.473 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)Nc1ccccc1OC(F)F 9963593 DXORXMVVMQKZKY-UHFFFAOYSA-N 472.542 5.387 0 40 JKAB CN(C(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)c1ccccc1 10286148 JSQAFQANVRTFJW-UHFFFAOYSA-N 456.567 5.359 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10328896 YLNPBYMLKLDBQL-UHFFFAOYSA-N 491.440 6.083 0 40 JKAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1Br 10684157 KQTBSPHSAXQHJI-HNNXBMFYSA-N 455.352 5.148 0 40 JKAB CCc1nnc([C@@H]2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)s1 11614288 DYWVYJROYYAUFW-FPOVZHCZSA-N 464.974 6.096 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cccc(OCC)c2O[C@@H]3c2ccc(F)c(F)c2)cc1 12195968 STTLOFLPZUTTGM-ZEQKJWHPSA-N 450.485 6.005 0 40 JKAB Cc1ccc(-n2c3c(cc(C(=O)Nc4ccc(Cl)c(Cl)c4)c2=O)C(=O)CC(C)(C)C3)cc1 12462165 XFHNOGCGZBOIGY-UHFFFAOYSA-N 469.368 5.860 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)c1OC 12476503 RYXRLYYFRGIFNV-RUZDIDTESA-N 496.629 5.120 0 40 JKAB O=C(/C=C/c1cccs1)Nc1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1 12499038 SJPAMALSSDDENR-VQHVLOKHSA-N 453.372 5.508 0 40 JKAB CN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)C(c1ccccc1)c1ccccc1 12521625 WXTASKWYYFADGL-UHFFFAOYSA-N 454.599 5.485 0 40 JKAB Cn1/c(=N\C(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)sc2cc(Cl)ccc21 12615400 NMOWTTHEYOHCHU-XTCLZLMSSA-N 477.800 6.520 0 40 JKAB CCOC(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)c1ccc(NC(=O)C(C)C)cc1)n2CC 12648535 PMBUWMJRFRNWFU-MRXNPFEDSA-N 467.591 5.191 0 40 JKAB Cc1ccc(-c2csc(CCn3nc(C)c4c(C(F)(F)F)cc(-c5cccs5)nc43)n2)o1 12651148 IECBABOMRUGGFS-UHFFFAOYSA-N 474.533 6.755 0 40 JKAB CCN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2OC)n1CCc1ccccc1 12776479 RDGDZPVULOWXCY-UHFFFAOYSA-N 486.641 5.337 0 40 JKAB COc1ccccc1[C@@H]1c2sc(=O)n(-c3ccccc3)c2SC[C@H]1C(=O)Nc1ccc(C)cc1 12861613 BLONIDMEFHHBMR-GGAORHGYSA-N 488.634 5.709 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499552 HQMRXRVOUCPXGY-SANMLTNESA-N 486.664 5.820 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cccc(C)c4C)n12)CCCC3 13499875 LHMUVARCBRIZIG-UHFFFAOYSA-N 451.621 5.128 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2CC)cc1 13842237 RAMLZWJPMGCDTB-UHFFFAOYSA-N 465.406 5.477 0 40 JKAB COc1ccc(Cl)cc1NC(=S)Nc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1 13936326 PYSNTUGQVNHSRR-UHFFFAOYSA-N 490.050 5.884 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)o1 13960821 PEYLONCCIXRMGZ-UHFFFAOYSA-N 496.177 7.259 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)N(C)CC(=O)Nc3ccccc3Cl)[C@H]2c2cccs2)cc1 14198204 ORJLOHHHHIIYRU-DFBJGRDBSA-N 496.032 5.291 0 40 JKAB CCC[C@@H](CNC(=O)CSc1cc(C)c2cc(C)cc(C)c2n1)c1ccc(Cl)cc1Cl 14358794 LNKKHHKCKJOBEC-SFHVURJKSA-N 475.485 7.259 0 40 JKAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N2c4c(cccc43)[C@](C)(c3ccccc3)CC2(C)C)cc1C 14671859 SOHFUCQJKFNLRQ-KYJUHHDHSA-N 482.649 6.071 0 40 JKAB COc1ccc(C[C@H](NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)c2ccc(OC)cc2)cc1 15612837 NCQKJKICYQOJDA-WUFINQPMSA-N 470.569 5.068 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)n2)c(C)c1 15906061 AISDLRCVQOWEJA-UHFFFAOYSA-N 458.612 6.696 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)C1CCCCC1 16035462 JOLHDCOFXSHCKU-UHFFFAOYSA-N 491.499 6.096 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@H](NC(=O)OCc3ccccc3)C(C)C)c(Cl)cc12 16042842 AJMBNHSFKPMHFH-HSZRJFAPSA-N 471.937 5.255 0 40 JKAB biogenic COc1cc(OC)cc(-c2nnc(S[C@H](C)c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)o2)c1 16047163 YDYDTWRLVXTWPU-VXGBXAGGSA-N 484.603 5.030 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3C)o2)ccc1-c1nc2ncccc2o1 16283283 CMAHCMHDSHWRRF-JLHYYAGUSA-N 469.928 7.072 0 40 JKAB CCCCc1ccc(N2C(C(C)=O)=NN(c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 16678207 VWIQCPVUADBKIG-MUUNZHRXSA-N 457.574 5.974 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3Cl)n2-c2ccccc2)cc1 16789352 HODSVBYNIBTEMD-UHFFFAOYSA-N 493.032 6.156 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3c(F)cccc3F)c2-c2nc3ccccc3s2)C1 16890367 DRPWULMRFCXJHI-UHFFFAOYSA-N 469.538 5.460 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3cc(C)ccc3C)CC2=O)cc1 16902814 XHNGNEGHKWHHHW-ZCYQVOJMSA-N 483.612 5.176 0 40 JKAB O=C1[C@H](Oc2ccccc2)[C@@]2(c3ccc(Cl)cc3)C[C@@H](c3ccccc3)Sc3ccccc3N12 17154322 KPDZTXCMPSRVNH-YCVJPRETSA-N 484.020 7.267 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2cc(C)ccc2C)cc1 20104161 WZCYRQXBLNIHSE-RUZDIDTESA-N 462.615 5.001 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CN4CCCC4)cc3)c2)cc1 20457795 OUIDBTUIXPMVNE-UHFFFAOYSA-N 455.602 6.085 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2ccc(C)c(Cl)c2)cc1 20494908 AYBQNQBJEZMJJL-GOSISDBHSA-N 474.985 5.169 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 20610932 CRRXBNFBTQXSBZ-UHFFFAOYSA-N 453.354 6.503 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1cccc(N2CCCC2=O)c1 22062782 JRWNAJVAZRZEKK-UHFFFAOYSA-N 472.545 5.294 0 40 JKAB CCOc1cc(CNCc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1 22076745 SAKOPLVQFTVYHG-UHFFFAOYSA-N 456.380 5.725 0 40 JKAB CCCCn1nnnc1NCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12 22109573 CXAWDNVQQXHBDP-UHFFFAOYSA-N 456.377 6.124 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(CNc2cccc(Cl)c2C)n1-c1ccccc1 22409602 MJYTZDQWKYUYQK-UHFFFAOYSA-N 492.048 6.189 0 40 JKAB COc1cccc(-c2cc(-c3cccc(OC)c3)n(-c3nc(-c4ccccc4)c(C)s3)n2)c1 22535670 DSUKRYQDGBSZJP-UHFFFAOYSA-N 453.567 6.655 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)C(c3ccccc3)c3ccccc3)c2C)cc1 23583677 CRMYUYZDEDEMJY-UHFFFAOYSA-N 453.542 5.111 0 40 JKAB Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccc3c(c1)OCO3)O2 26921221 PUKFFHDKQXVJAY-KCWPFWIISA-N 489.358 7.118 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1 30872874 SMJFQURWDIXICQ-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)c3ccc(F)cc3)S2)cc1 32594783 DCLPVNIENUDJJE-NOZRDPDXSA-N 487.556 5.256 0 40 JKAB Cc1cccc(C(=O)N2CCCC2)c1NC(=O)c1ccc(-c2cccc(Br)c2)nc1C 32832135 JVXDVLQMQZOTNY-UHFFFAOYSA-N 478.390 5.616 0 40 JKAB CC(C)(C)c1csc(-c2ccc(OCC(=O)Nc3ccc(S(=O)(=O)C(F)F)cc3)cc2)n1 32858364 XXSYOMDFQZIWHQ-UHFFFAOYSA-N 480.558 5.121 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)NCc2ccccc2)cc1 32984563 FUQMNDDOWWBXTL-UHFFFAOYSA-N 492.622 5.179 0 40 JKAB C[C@H]1CC[C@@H]2C[C@H](C)CC[C@@H]2N1C(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 35396499 MXFPPEOATZCSBR-AWQBJMPUSA-N 456.512 5.844 0 40 JKAB COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H](C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2)[C@H]2CSCN21 35808530 RGTNNAVPXXMIQX-DYZUWXGSSA-N 497.041 5.229 0 40 JKAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N(c1ccccc1)[C@H](C)c1ccccc1 40157899 LPTYBDMQCVPBET-MRXNPFEDSA-N 453.468 5.097 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 44792774 ITLOKEZVJHFFDT-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB Cc1cccc(-c2nc(C)c(-c3cc(C(=O)N4CCN(c5cc(C)ccc5C)CC4)[nH]n3)s2)c1 49002322 JXCJPQOMMPMBPV-UHFFFAOYSA-N 471.630 5.396 0 40 JKAB Clc1ccc(-c2csc3ncnc(N4CCN(CCOc5ccccc5)CC4)c23)cc1 54290404 IWMWVBRCNBFKLK-UHFFFAOYSA-N 450.995 5.213 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)c(Cl)c2)c(C)c1 59144120 XODUZTDEFYJYPG-UHFFFAOYSA-N 468.428 6.185 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccccc3)sc2c1)c1ccccc1C(=O)N1CCCCC1 59720727 IOBGMXPDTHVVII-UHFFFAOYSA-N 487.650 6.467 0 40 JKAB C(=C/c1ccccc1)\C1=NN(c2ccc(-c3nnc(-c4ccccc4)o3)cc2)[C@H](c2ccccc2)C1 68769407 XQXKLMLOWIHJOC-REWYKRGBSA-N 468.560 7.424 0 40 JKAB COc1ccc(C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C=C(c2ccc(Cl)cc2)N3)cc1 100840605 WFLBZNCUPKNXGE-QFIPXVFZSA-N 457.921 5.248 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3CC[C@@H](c4ccccc4)C[C@@H]3C2=O)c1 101464342 VOLFQKQFFHZKNC-DKLXNKCPSA-N 458.945 5.666 0 40 JKAB Cc1nc(C2=C(O)CN(C[C@@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@H]34)C2=N)sc1C 102411256 IWXOTONGGWOSBA-USOMCTOXSA-N 477.718 7.156 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4onc(C)c4[C@@H](c4ccc(Cl)cc4Cl)C3=C(O)C2)cc1 102732408 GODFNYGEYJECIK-JLCFBVMHSA-N 455.341 6.906 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OS(=O)(=O)c1ccccc1 106708003 ZHAJCDRPNIMYPB-HAHDFKILSA-N 495.578 5.008 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nnc2-c2ccncc2)cc1 108104086 KJKRVPCTTQRUNF-UHFFFAOYSA-N 494.418 5.385 0 40 JKAB Cc1nc(C)c(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)c3ccccc3n2)s1 215696517 ZIPFQRQZBZWRJD-UHFFFAOYSA-N 471.365 6.322 0 40 JKAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1 216254263 JPCNIJVBEZGSKX-RCCKNPSSSA-N 485.005 5.215 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1Cl 222446004 JNJNVYGUJZIWOJ-HXUWFJFHSA-N 495.845 5.122 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 222574279 CWIWYTREXJNGQX-SFHVURJKSA-N 471.022 5.811 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Cl)cc(Br)c3OC)N21 222688729 HIJZZNUBRUWUKJ-CSMYWGQOSA-N 452.805 5.486 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc3ccccc3c2)ccc1Cl 222771332 QAWCCJRKTGKXGO-UHFFFAOYSA-N 464.974 5.532 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222970494 QJXBCUGWOIONOX-QGZVFWFLSA-N 495.447 5.493 0 40 JKAB CC(C)CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223137740 DSZVXLRGXISLLB-MHZLTWQESA-N 477.048 5.685 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1 223244045 KJJWOJWXQQKIOU-IAGOWNOFSA-N 495.458 5.153 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)ccc1C 223354322 CRBMGIUTPKKADJ-AREMUKBSSA-N 463.021 5.276 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223375762 XCKLNUQJVWKMNN-AWEZNQCLSA-N 473.803 5.662 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 223527354 NUSOMNPXINAPGU-KDYSTLNUSA-N 493.047 5.446 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc3c4c(cccc24)CC3)ccc1C 223941697 RDGUQJHQBAWGGI-UHFFFAOYSA-N 456.567 5.608 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1C 224153021 GDOOWAJMHJMIMD-MHZLTWQESA-N 472.629 5.157 0 40 JKAB CCC1(CC)C[C@H](NC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c2ccccc2O1 224154703 GAHHLASFUVHDFZ-QHCPKHFHSA-N 475.460 6.404 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224194205 OSCQEZYXMURHMD-SANMLTNESA-N 493.047 5.582 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1C 224261726 OUXHSOXZQFUFFI-RPBOFIJWSA-N 459.018 6.320 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 224354290 JMLZOTVKWSUOKO-VWLOTQADSA-N 497.010 5.413 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 224360660 BVSASOQSNPZUOH-UHFFFAOYSA-N 482.989 5.420 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224431162 CZILDYFIPGNXAS-HSZRJFAPSA-N 463.449 5.993 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)cc1 224487800 UZSXAJCCEGQBGE-AREMUKBSSA-N 497.466 6.011 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)c1 224673676 MCIQAKUQDMEJRA-HXUWFJFHSA-N 456.627 5.152 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224734480 ZEGVZJHQUVGYPN-SFHVURJKSA-N 489.479 5.326 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccccc1 224735582 PPQMEAGBERGRDD-GOSISDBHSA-N 489.479 5.407 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878111 NAHAAJIQHAOYEZ-DNQXCXABSA-N 476.989 5.417 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(Cl)ccc3Cl)o2)c(OC)c1 224933106 JYDRSJQBTPFPCD-UHFFFAOYSA-N 469.324 6.585 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 225058894 UELLLBFGMFAFOM-MHZLTWQESA-N 472.629 5.783 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)N[C@@H](C)CC)cc1OCC 225083477 PVKCZARXATZLLV-VXKWHMMOSA-N 468.638 5.057 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 225189544 KOCFCCZZCKEYNU-RUZDIDTESA-N 470.654 5.624 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225269934 NTZAYRPAWOIDIJ-SSEXGKCCSA-N 482.668 5.935 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 225274127 UQBYOAGQWURURT-JOCHJYFZSA-N 495.422 5.768 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 225284002 NMDNADBQGFPMLI-IAGOWNOFSA-N 467.462 5.726 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)C 225323919 PROLJCNIMSCLRV-AREMUKBSSA-N 480.649 5.454 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1)Nc1ccccc1F 225621496 QKXJMPHPUSDTPC-RPBOFIJWSA-N 477.609 5.139 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 225695871 LRZWXERMJRRUPL-IIBYNOLFSA-N 451.394 5.094 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F 225726756 QNKXEFLLLFHSJO-KRWDZBQOSA-N 495.458 5.011 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225744501 FFOHAZQVQKBYGL-KBMIEXCESA-N 491.503 6.772 0 40 JKAB C[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCc2ccc(F)cc2)n1 225948470 SZZZWNSTOIIAPT-QGZVFWFLSA-N 451.571 5.273 0 40 JKAB Cc1ccc(N(C)C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1C 226016332 OAUABECEJBOMMF-UHFFFAOYSA-N 491.440 5.464 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4c(C)cc(Br)cc4C)ccc32)cc1 226090151 YYLOAKDLJZABSQ-UHFFFAOYSA-N 499.430 5.378 0 40 JKAB Cc1cc(-c2ccc(C(=O)Nc3ccc(Br)cc3N)o2)ccc1Br 226348598 DQIHXZQKHSKVJJ-UHFFFAOYSA-N 450.130 5.615 0 40 JKAB O=C(O)c1cnc(N2CCCCC[C@@H]2c2ccccc2Br)nc1CCCc1ccccc1 257201733 AIVAKFXYMFNMSQ-XMMPIXPASA-N 494.433 6.234 0 40 JKAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4noc5c4CCCCC5)CC3)CO[C@H]21 257241209 HXDJRIKMXDRSFH-SQJMNOBHSA-N 494.632 5.513 0 40 JKAB Cc1nc2ccc(C(=O)N3CCC[C@@H](c4cccc(-c5cccc(Cl)c5)n4)C3)cc2nc1C 257257680 KQRREERFJYODTG-OAQYLSRUSA-N 456.977 5.982 0 40 JKAB Cc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(C(=O)C(C)(C)C)CC2)ccc1Cl 257262241 LKRVVOKKZXVGRP-UHFFFAOYSA-N 485.068 5.731 0 40 JKAB CCCCC[C@]1(O)CCN(CC(=O)Nc2ccccc2C(F)(F)F)C[C@@H]1Oc1ccccc1 257312775 UPLLPTPHIYMZGN-UPVQGACJSA-N 464.528 5.109 0 40 JKAB COc1ccc(-c2cc(-c3cccc(OC)c3OC)n(-c3cccc(Cl)c3)n2)c(OCC(=O)O)c1 257338115 YVXUJLZUIHLLRZ-UHFFFAOYSA-N 494.931 5.349 0 40 JKAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260924404 HNOUYPKFUZFNSM-GOTSBHOMSA-N 497.488 5.684 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CC[C@H]2NC2(C)C)[C@]1(C)CC3 263597179 GLNZMDUERMXBBH-PRNWWBACSA-N 483.781 7.834 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cc(Br)ccc3Br)n2C)c1 408594723 ATSCXKONELLLFM-UHFFFAOYSA-N 496.228 5.046 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)Cc2ccc(Cl)c(Cl)c2)cc1 408605299 FZLAPMHHFVCCOE-UHFFFAOYSA-N 497.488 5.722 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccccc3NS(=O)(=O)c3ccccc3)ccc21 408609672 PQGWVOQPBZGKHR-UHFFFAOYSA-N 469.566 5.868 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1cc2c(ccc3ccccc32)o1 408614573 DTDQSGWEFISART-UHFFFAOYSA-N 476.941 6.293 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 408625399 SOFSCSBOHSGLCT-SFHVURJKSA-N 491.440 5.326 0 40 JKAB CCn1c(S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C(=O)O)nnc1-c1ccc(Cl)cc1 408633268 JMONJSJGZPRQBS-MOSHPQCFSA-N 495.944 5.794 0 40 JKAB O=C(O)/C(=C/c1c(OCc2ccccc2)ccc2ccccc12)Sc1nc2ccccc2[nH]1 408634388 QNXJUQUOKOCBKO-XYGWBWBKSA-N 452.535 6.513 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12 408647579 SMZAUZHMLINSRX-UHFFFAOYSA-N 452.554 6.131 0 40 JKAB O=C(COC(=O)CCCC(=O)Nc1cccc2ccccc12)Nc1ccc(Oc2ccccc2)cc1 408647691 UPTAVMYTOWYSMT-UHFFFAOYSA-N 482.536 5.923 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1 408667395 QPDYPEMJRCYFAI-MONBJTKQSA-N 455.526 5.239 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc(Cl)cc2Cl)nc1-c1ccc(Cl)cc1 408696262 YWFCQKQUUYLFIQ-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB Cc1cccc(C)c1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 408698120 NUXYCCNOAWKGRZ-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1 408699140 VFCJVODMJDQNTC-UHFFFAOYSA-N 495.808 6.726 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3C)nc2-c2ccc(Br)cc2)cc1C 408699252 VTZUBIYUCWHDDX-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccccc1Cl 408815849 VHQDUBADZQJJRQ-NVMNQCDNSA-N 482.783 5.746 0 40 JKAB S=C(Nc1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1)Nc1cccc2ccccc12 408979472 QWCSHZRVWOFVLA-UHFFFAOYSA-N 460.566 6.582 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 409054139 MZRLPDLBODXQFF-UHFFFAOYSA-N 475.397 6.204 0 40 JKAB CCCc1sc2nc(SCc3cccc4ccccc34)n(-c3cccc(C)c3)c(=O)c2c1C 409134920 QFKYVKJTJTYOIA-UHFFFAOYSA-N 470.663 7.462 0 40 JKAB CCC(=O)Nc1cc(OC)c(C(=O)O[C@@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)cc1Cl 409173906 OXXQPUDWCKMPIX-AREMUKBSSA-N 479.960 6.095 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3)C2=O)cc1 409178527 KQMAEIBVWJIGRZ-LFVJCYFKSA-N 472.566 5.503 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 409221205 MOGTZRGESRDMDZ-GOSISDBHSA-N 487.046 5.531 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc(Cl)c1OCC 409360540 QUOSDNMAQRFJSF-UDWIEESQSA-N 488.993 5.429 0 40 JKAB Cc1nn(-c2ccccc2Br)cc1[C@H]1Nc2ccccc2C(=O)N1Cc1cccnc1 639411642 FMJKQJCEHWSONF-QHCPKHFHSA-N 474.362 5.105 0 40 JKAB CC(C)(C)CCN1CCCCCOc2ccc(C(=O)N3CCC[C@@H]3CO)cc2Cc2cccc(c2)C1 643575844 QPWDHHLOHZKICH-MUUNZHRXSA-N 492.704 5.675 0 40 JKAB Cc1ncccc1C(=O)N1CCCCCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643584374 OQSYQHDFQQRJGP-RSXGOPAZSA-N 463.622 5.259 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(Br)c(C)c4)sc3n2)cc1 661503 PBQLCBWAUWEWEB-UHFFFAOYSA-N 468.376 5.877 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc2)cc1 1105576 FCJXLFMWHUFYGH-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(F)cc3)cc2c1 1327234 NAAYRPLVSHEZHQ-UHFFFAOYSA-N 473.504 5.193 0 40 JKAB Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1 1364159 RVVBRSJFLPNGQV-UHFFFAOYSA-N 471.626 6.080 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1375559 OXFLCSCCWDLALF-DEOSSOPVSA-N 472.637 5.082 0 40 JKAB Cc1c(NC(=O)c2sc3cc(Br)ccc3c2Cl)c(=O)n(-c2ccccc2)n1C 1445777 CCDFJVPEKCBCPV-UHFFFAOYSA-N 476.783 5.367 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc2ccccc12)c1ccc(Cl)cc1 1776144 PGFLKHUPXLJVNM-UHFFFAOYSA-N 460.946 5.981 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc5ccccc5c4)c3)nc2c1 1850832 IDKLRYQPAFEBKI-QGZVFWFLSA-N 454.957 8.067 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccc(C)cc2)cc1 2074146 KNCDUEYTRNWTDD-UHFFFAOYSA-N 485.657 6.152 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3cc(C)ccc3n2)cc1 2078758 CTXQDAOXQSBEGW-UHFFFAOYSA-N 474.354 6.321 0 40 JKAB CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(SC3=NCCS3)n2)cc1 2266772 BLWGARWFQRXSLX-UHFFFAOYSA-N 468.608 5.351 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 2402639 IOZRGAVWWFSPJF-DNQXCXABSA-N 487.991 5.658 0 40 JKAB O=C(COc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1)OCc1ccccc1 2418746 JZMDBJIKDOWYDT-UHFFFAOYSA-N 454.400 5.601 0 40 JKAB biogenic COc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)n(Cc4ccco4)c3ncn2n1 2426552 LVRGYQKJUAXLSH-UHFFFAOYSA-N 497.558 6.730 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2c(Cl)cccc2Cl)cc1 2430152 IWPDMAWXMBMULE-UHFFFAOYSA-N 497.422 7.018 0 40 JKAB Cc1c(NC(=O)CCN2c3ccccc3Sc3ccccc32)c(=O)n(-c2ccccc2)n1C 2661275 SKKHMXPPYRHPBG-UHFFFAOYSA-N 456.571 5.116 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@@H]2NC(=S)N1c1ccc(C)cc1 2687305 IJDHIMQCXLSYDB-JPYHZWLXSA-N 487.625 5.420 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3cc(C)ccc3C)cc2)sc(C)c1C 2888076 YPFPIDWDYFWBDT-SFHVURJKSA-N 494.613 5.817 0 40 JKAB COc1ccc(CC(=O)Nc2ccc(-c3noc(COc4ccc(Cl)c(C)c4)n3)cc2)cc1 2930891 GBJQPDBDXDJWRT-UHFFFAOYSA-N 463.921 5.467 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc12 3227927 UWFMXGSLVIAYGX-UHFFFAOYSA-N 478.332 5.637 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)CNC(=O)c2sc3ccccc3c2Cl)c2ccc(C)cc2)cc1 3251959 CIAHJTBQRKLLJH-RUZDIDTESA-N 491.996 6.069 0 40 JKAB C[C@@H](OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 3278808 GOZSSJIJETYLKG-CYBMUJFWSA-N 487.368 5.487 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)c1ccccc1 3280557 OSHIDZDREBCAML-NRFANRHFSA-N 465.966 5.105 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCc1nc2ccsc2c(=O)[nH]1 3305766 LZBSPEMQDSGEMS-UHFFFAOYSA-N 473.599 5.167 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)-c1ccccc1C2 3332311 BVSLJGZAVYZNOW-UHFFFAOYSA-N 487.477 7.060 0 40 JKAB COc1ccc2c(c1)c(CC(=O)OCc1cccc(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1 3341650 YHAGVEZRRWWRQG-UHFFFAOYSA-N 461.945 5.895 0 40 JKAB CCOc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nc2ccccc2c1=O 3347033 MDMHAIZPHOWHHN-UHFFFAOYSA-N 459.571 5.132 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccccc2)cc1 3364267 IVBGJFZBZRCZTD-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB Cc1ccccc1OCC(=O)O[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 3422305 XSFNEOQPWBFMGB-QFIPXVFZSA-N 477.866 5.969 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 3438260 WUVGAVLRKNPAPH-MHZLTWQESA-N 458.489 5.593 0 40 JKAB O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@@H]2[C@@H](NC(=S)Nc3cccc4ccccc34)CO[C@H]12 3841731 NFHLKUSTWQMMFP-BKKFENPESA-N 499.592 5.063 0 40 JKAB biogenic,in-vitro O=C1O[C@@](c2ccc(O)cc2)(c2cccc(O)c2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 4017532 FAWWPFDLAVYRNP-FQEVSTJZSA-N 456.108 6.174 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)cc1C 4122022 MONWPLUVCUKBTK-UHFFFAOYSA-N 475.461 5.578 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(C)c4)cc3n2)cc1 4122942 VKGISLIGOXECNU-UHFFFAOYSA-N 472.618 5.010 0 40 JKAB O=C1O[C@](c2ccccc2)(c2ccc(Cl)cc2)C[C@@H]1/C=C(\c1ccccc1)c1ccc(Cl)cc1 5758874 VDUSSYSWTYXXAX-PUZQBFCYSA-N 485.410 7.932 0 40 JKAB CCOc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4cccc(C)c4C)sc3n2)cc1 6090160 LSMOCLYPKJHGPF-UHFFFAOYSA-N 493.632 7.480 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)c1C 6146578 KUJLJVYKICLWBU-UHFFFAOYSA-N 487.419 5.736 0 40 JKAB CCOC(=O)c1c(NCCc2ccc(OC)c(OC)c2)nnc(-c2ccccc2)c1-c1ccccc1 6162659 VGZXATCPQZJTPW-UHFFFAOYSA-N 483.568 5.659 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]12 6632108 YHZHHIWVYMKDCH-FLLYCIPJSA-N 489.615 6.409 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccccc3-c3ccccc3)c2c1 6844274 BEXIDGRVKDMVGW-UHFFFAOYSA-N 493.607 7.396 0 40 JKAB O=C1/C(=C/c2ccccc2)S[C@]2(SC(c3ccccc3)=NN2c2ccccc2)N1c1ccccc1 8438013 MTOHWFANFMWPLQ-PTEGUGEESA-N 491.641 7.034 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)cc1 8441068 DUUJZMWBMVBGRK-UHFFFAOYSA-N 451.551 6.473 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)N2c4ccc5ccccc5c4C=C[C@H]32)cc1 8742761 XRMGIPUNQCJPDW-OLQMUTRHSA-N 484.555 5.421 0 40 JKAB CCSc1ccccc1NC(=O)c1nnn(-c2ccc3noc(-c4ccccc4)c3c2)c1C 8753810 XFKWECZENPRIMQ-UHFFFAOYSA-N 455.543 5.748 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2cc(C)cc(C)c2)CC1=O 8755273 UXQLJICGQUACIV-HSZRJFAPSA-N 453.586 5.815 0 40 JKAB Cc1cccc(OCCCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 8755805 IQDMPIVKZFKJIU-NRFANRHFSA-N 474.004 6.378 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1OCc1ccccc1)C(c1ccccc1)c1ccccc1 8768623 PWVODGLYZICJCH-UHFFFAOYSA-N 461.483 7.055 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)CN(Cc4cccc(Cl)c4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789112 QQLFQETTZWMJNH-NGQVCNFZSA-N 498.026 5.615 0 40 JKAB biogenic Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc4ccccc34)cc2)c(C)c1 8815598 IYVBUAXMIWJTPC-LFIBNONCSA-N 470.594 6.218 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(-c2ccncc2)nc2ccccc12 8826472 UNZYGXSJYQIVGG-UHFFFAOYSA-N 498.892 5.680 0 40 JKAB COc1ccc(CCn2c(-c3ccc4ccccc4c3)cs/c2=N\c2ccc(F)cc2)cc1OC 8853686 RSFYDNFPEIHTCZ-YCNYHXFESA-N 484.596 7.001 0 40 JKAB COCc1cc(C)nc2c1C1=NC(c3ccccc3)(c3ccccc3)c3ccccc3N1C(N)=CS2 8856105 SUBGLMWEDMKRLH-UHFFFAOYSA-N 490.632 5.958 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(SC(F)F)cc2)c1 8882240 NBVBBNSOOHHQCZ-UHFFFAOYSA-N 496.988 5.728 0 40 JKAB CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2cc(Br)ccc21 8920271 IXZOKUUPRDOQES-AREMUKBSSA-N 478.386 5.723 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c(Cl)c1 9096387 NLOZHXYKGJMNQY-RIYZIHGNSA-N 459.977 5.263 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@H](C)C3)cc21 9119150 MGZUSLSQRLAXFT-ROUUACIJSA-N 484.637 5.483 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2OC)sc2c1CC[C@@H](C(C)(C)CC)C2 9136957 BYWBGDNJAOAOEY-OAHLLOKOSA-N 488.675 5.601 0 40 JKAB CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1C1CCCCC1 9144978 GBHHTUGQTKSCQG-OAQYLSRUSA-N 491.419 6.596 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN=C1SCc1ccc(C(F)(F)F)cc1 9277516 VZFPCUYMRNXGRQ-UHFFFAOYSA-N 456.917 5.648 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 9334072 VETRCSQNNFPDMR-AHKZPQOWSA-N 491.429 7.179 0 40 JKAB CCOc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3cccc(Cl)c3)CC4=O)nc(C)c2c1 9344464 DETUEHGPLCAVEQ-INIZCTEOSA-N 459.937 5.437 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 9345194 BWJHHRWTRQKPFT-SVBPBHIXSA-N 496.636 6.575 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccc(Cl)cc5)nc4c32)cc1 9359567 KPYUBKDOBWMRPL-OAQYLSRUSA-N 456.889 5.445 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)ccc(C)c2Cl)c2ccccc2)cc1 9373285 JMWAXUKAWVLBNX-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1 9409170 FLMHQEXWMIAAHW-PMERELPUSA-N 495.623 6.529 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c3ccccc3n2)cc1 9428822 WAELAANOTPYVMC-UHFFFAOYSA-N 493.563 5.430 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)o1 9515708 UIGWNONJOAXPMZ-HNNXBMFYSA-N 485.537 5.511 0 40 JKAB CCN(C(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1ccc(F)cc1 9646545 SMOWZMNIPNFUPR-GOSISDBHSA-N 485.604 5.238 0 40 JKAB O=C(c1ccc(Cl)cc1)c1cc2c(cc1NC(=O)C13CC4CC(CC(C4)C1)C3)OCCO2 9833768 BSPZKIWIKBUOQB-UHFFFAOYSA-N 451.950 5.497 0 40 JKAB Cc1ccc(NC(=O)CSCC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c(C)c1 9884029 KMBQDYUOSJZEQL-UHFFFAOYSA-N 492.622 5.348 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NC3CCN(C(C)C)CC3)cc12 9884886 KMAVYKHHKRMVPI-UHFFFAOYSA-N 450.530 5.017 0 40 JKAB O=C(O)c1cc(NCc2c(OCc3ccc(F)cc3)ccc3ccccc23)ccc1N1CCOCC1 9891867 WPPXOFFMIIXILK-UHFFFAOYSA-N 486.543 5.705 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc1 9906637 FTDCOIZQBVWRSO-KRWDZBQOSA-N 459.571 6.107 0 40 JKAB COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)/C=C/c3ccc(F)cc3)n2)cc1 9948484 TUJIHBZDZUTTBC-CXUHLZMHSA-N 487.535 5.012 0 40 JKAB C[C@@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 10111808 IRVGCOQDFBYEEW-LJQANCHMSA-N 485.049 5.710 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(Br)cc4)cc3C[C@H]2C)cc1 10326692 UZWYKPNVUUMVMK-MRXNPFEDSA-N 485.403 5.150 0 40 JKAB O=C(COc1ccc(-c2ccccc2)cc1Br)Nc1ccc(OC[C@@H]2CCCO2)cc1 12137180 OXFUQOCOWBMHFI-QFIPXVFZSA-N 482.374 5.691 0 40 JKAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)N3CCCC[C@@H]3C)c2)cc1 12783723 QUMULNQUWQAOGQ-NRFANRHFSA-N 478.614 5.105 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(C)cc2)C(=O)c2ccco2)cc1 13025473 HEFSNBVCNRIILF-AREMUKBSSA-N 460.574 5.429 0 40 JKAB Cc1ccccc1N1CCN(CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)CC1 13068934 MISUNEJZMYZEKP-WJOKGBTCSA-N 488.635 5.648 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)NC[C@@H](c1cccs1)N1CCCC1 13108307 NQUNCNGDKMNMIC-SFHVURJKSA-N 497.879 5.828 0 40 JKAB C[C@@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)N[C@@H]1CCCc2ccccc21 13120726 BXMDKIZCOMBPOH-FZKQIMNGSA-N 458.381 5.174 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2C)cc1 13141822 XXKAXRJJSWIBPB-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@H]2C(=O)N1c1ccc(Cl)cc1 13513762 MQPPHYGHLMXTPS-XPWALMASSA-N 490.346 5.593 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4Cl)=NN32)c(C(=O)O)c1OC 13551804 PJOCDTPEPTZTAT-YADARESESA-N 464.905 5.298 0 40 JKAB CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(c1ccccc1)c1ccccc1 13565021 KEPZQWVPIJBDRA-UHFFFAOYSA-N 495.554 6.501 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 13842735 VHAILGIZYRQEJA-UHFFFAOYSA-N 475.014 5.393 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2CC)cc1 13871604 CYPLVVGQDKIWHX-INIZCTEOSA-N 459.015 5.693 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)cc3O)nc2c1 14270206 XUWSXOVMISAYOL-UHFFFAOYSA-N 459.571 6.013 0 40 JKAB CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 14276219 BIQMSEBROURMIF-UHFFFAOYSA-N 476.385 5.975 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 14397642 FREXJLSOFCFGHV-CQSZACIVSA-N 498.910 5.566 0 40 JKAB COc1cc([C@H]2CC(=O)Nc3sc4c(c32)CC[C@H](C(C)(C)C)C4)ccc1OCc1ccccc1F 15106923 DMJFNVKGWUVIKO-PZJWPPBQSA-N 493.644 7.100 0 40 JKAB Cc1cc(C)cc(COCCSc2nc(C(c3ccccc3)c3ccccc3)cc(=O)[nH]2)c1 15321212 YJMHEXJHVNGPRY-UHFFFAOYSA-N 456.611 5.876 0 40 JKAB Cc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C3N(Cc4ccccc4)c4ccccc4N32)cc1 15911177 ZJVLWAXIRLJGMZ-SSEXGKCCSA-N 481.603 7.106 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(S[C@@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)nc2c1 16035676 GFCZEAXKDZCYBD-SFHVURJKSA-N 497.645 7.153 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3nc(NC(=O)COc4ccc(C)cc4C)sc3c2)c(C)c1 16285037 VFDTYFAYNJRFCX-UHFFFAOYSA-N 489.597 5.565 0 40 JKAB CC(C)CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)c1 16750306 FSIXSGFSLWTPEI-RUZDIDTESA-N 463.574 5.578 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)C1 17244586 OVDLLHNWXRVURH-KDURUIRLSA-N 488.613 5.149 0 40 JKAB COc1ccc([C@@H](CNC(=O)Cn2c(-c3cccs3)n[nH]c2=S)c2c[nH]c3ccccc23)cc1 18074722 QTLJOZDKYFMIOQ-LJQANCHMSA-N 489.626 5.107 0 40 JKAB COC(=O)c1c(NC(=O)C2=Cc3cc(Br)ccc3OC=C2)sc2c1CC[C@@H](C)C2 19809906 XBEQOEUZGYORNW-GFCCVEGCSA-N 474.376 5.350 0 40 JKAB Cn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(Br)cc1 20427651 COBMHELCIFTNHV-UHFFFAOYSA-N 472.195 5.282 0 40 JKAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 20492961 LGRPFUPBASQWMC-CQSZACIVSA-N 465.358 5.200 0 40 JKAB Nc1nc(N2CCCCC2)nc2nc3c(c(-c4cccc(Oc5ccccc5)c4)c12)C(=O)CCC3 20673583 AXVCLFWDALEEKR-UHFFFAOYSA-N 465.557 5.576 0 40 JKAB COc1ccccc1[C@H]1CC(=O)c2cn3nc(SCc4cccc5ccccc45)nc3nc2C1 20796458 BFJMVNXSTOBZBO-LJQANCHMSA-N 466.566 5.491 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)c(OC)c1 21571153 JPRBTIHILSVZMO-UHFFFAOYSA-N 473.860 5.157 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccc(Cl)cc2)cc1 21608829 AQLUCJCBXQDACU-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1ccccc1Cl 22110197 PRMFYKVPWBOMRM-UHFFFAOYSA-N 487.412 6.246 0 40 JKAB COc1ccc(Cn2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)cc1 22708115 GMQAMEPVRUZDJP-UHFFFAOYSA-N 472.438 6.477 0 40 JKAB Cc1oc(-c2cccs2)nc1CC(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 22973215 VKFNFKRQXHDFTG-UHFFFAOYSA-N 472.545 5.562 0 40 JKAB Cc1ccccc1NC(=S)N[C@@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 23182364 KLRYYPFPEJKYTF-GBXCKJPGSA-N 450.677 5.295 0 40 JKAB C[C@@H](NC(=S)Nc1cccc(F)c1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182511 RPBBDKIIFWELDS-UZUQRXQVSA-N 472.630 5.265 0 40 JKAB CCOc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CC)CC2)cc1 23292168 CLSQDBSQSPLLCD-AREMUKBSSA-N 477.674 5.743 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4cccc(Cl)c4c3Cl)sc2c1 28226696 NBZQISYMOMQTKK-UHFFFAOYSA-N 457.385 5.474 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccc(F)cc3)nc2C(=O)Nc2ccccc2F)cc1 28403462 WDHBNVGSORRTQI-UHFFFAOYSA-N 479.577 6.759 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC[C@H](C)C4)cc3)cc2)cc1C 30758417 PYNAKHMSGKNSBJ-FQEVSTJZSA-N 491.657 5.588 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(Cl)c(C)c3)CC2=O)cc1 33025761 TYASXWGHTDYESS-IFMALSPDSA-N 490.003 5.267 0 40 JKAB CCCn1c(SCC(=O)Nc2c(C)cccc2C)nc2c(-c3ccccc3)cn(C)c2c1=O 33114462 IFZQEYULGGJMBS-UHFFFAOYSA-N 460.603 5.160 0 40 JKAB Fc1ccccc1COc1ccc(Br)cc1C(=S)N1CCN(Cc2ccccc2)CC1 33662165 MUEXNXRHMDWDIY-UHFFFAOYSA-N 499.449 5.661 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 33729948 XHPNDUWODFDGLQ-FQEVSTJZSA-N 493.387 6.479 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1cccc(COc2ccccc2)c1 35270358 CLZDSLASNFSQFJ-UHFFFAOYSA-N 482.923 5.972 0 40 JKAB CCOc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)ccc1OCc1ccccc1 36245374 MSANLXPMQZCFGE-PWUYWRBVSA-N 482.605 6.968 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 38290703 BYWZDPHXZQSASO-DLRRJOOFSA-N 486.693 5.385 0 40 JKAB biogenic,in-vitro COc1cc(Cl)c(C)cc1NC(=O)CSc1nc2ccsc2c(=O)n1CCC(C)C 57478608 NNCCMIKADYDXOV-UHFFFAOYSA-N 466.028 5.205 0 40 JKAB COc1cc2[nH]c(=O)c(CNc3cc(C(C)C)c(OC)c(C(C)C)c3)cc2c(OC)c1OC 57709896 AVEQFQRVGBBCGI-UHFFFAOYSA-N 454.567 5.421 0 40 JKAB Cc1ccc(-n2nc(-c3nc(-c4cccc(Br)c4)no3)c3ccccc3c2=O)cc1 64949615 KNSZYNSHEWZKCM-UHFFFAOYSA-N 459.303 5.174 0 40 JKAB CSc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)cc1 67292566 MFDHNHNNYNMUKM-JUZPYSENSA-N 473.392 5.058 0 40 JKAB CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@H]5[C@@](C)(CO)[C@@H](O)CC[C@]45C)CC3=CC[C@@H]12 70454092 VYUNCIDAMBNEFU-WUKVYDFWSA-N 458.727 6.112 0 40 JKAB biogenic,in-vitro CCN(CC)C(=O)c1cnc2ccc(Cl)cc2c1N1CCN(c2cccc(Cl)c2)CC1 72328443 IARGVIBSPRNEKA-UHFFFAOYSA-N 457.405 5.350 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cn1-c1cccc(Cl)c1 96324418 ONGMNWORWMJSHS-UHFFFAOYSA-N 483.833 6.260 0 40 JKAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)C1 100109499 MNROJPQGPHYPNG-NEEKEDPPSA-N 466.625 6.498 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(O)=C2[C@@H]1c1ccc(Cl)cc1 100426200 QQWJBMJEMJJMIA-OLILMLBXSA-N 486.999 7.309 0 40 JKAB COc1ccc(-c2cc(-c3cc(Br)ccc3O)n([C@@H]3C(=O)Nc4ccccc43)n2)cc1 101353545 MOFYLRSMPBMVEZ-QHCPKHFHSA-N 476.330 5.235 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)c1C 102517889 ZTMDAOVPDGXQFZ-OOGWJKDPSA-N 464.565 5.485 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@H]2C1=O 102735042 DARZNMVGTHKPQI-BHIFYINESA-N 453.325 5.353 0 40 JKAB O=C1/C(=C\NC[C@H](c2ccco2)N2CCCCCC2)c2ccccc2C(=O)N1c1ccccc1 102752203 FHEUVLJUAKDWOG-RLDXSPPBSA-N 455.558 5.014 0 40 JKAB Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc(-c4ccccc4)c3)C(=O)[C@@H]2ON1c1ccccc1 102767991 XTKLUZXLKMVELW-UPRLRBBYSA-N 460.533 5.713 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C/Nc3cccc4c3CCCC4)c3ccccc3C2=O)cc1 103004516 PNIPFDWYFOUEIN-XIEYBQDHSA-N 466.537 5.382 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc3ccccc13)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103887964 KIKOTLHHUZMWIV-CMKMFDCUSA-N 496.004 5.791 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1F 106687564 ZZZPWPUCXDXBBJ-QRVIBDJDSA-N 483.948 6.303 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)o1 106700684 VZTSIWZOPWKNSP-JMIUGGIZSA-N 488.348 6.497 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2cccc3ccccc23)cc1OCc1ccccc1 107672715 APHBLJKPSJFCBW-UHFFFAOYSA-N 476.370 6.832 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H]5Oc6ccccc6N=C5CC[C@]4(C)[C@H]3CC[C@@]21C 118936287 NCLYPPBVSCMBOS-OBDNXVKUSA-N 475.761 9.251 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2)c1 138693646 GLWKQYRDTGVIKM-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc(Cl)c3C)cc2)cc1 139032465 NTMMDRJZALKFFU-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)c(OCC)c1 215267947 JELMJODNSHOROZ-DNTJNYDQSA-N 461.923 5.103 0 40 JKAB C[C@@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222941857 RABBIDSWVVDANT-LJQANCHMSA-N 497.060 5.676 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 222943440 HJIDUVUEBRUCRG-ZDUSSCGKSA-N 490.258 6.175 0 40 JKAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1)c1ccc2c(c1)CCCC2 223068531 OUHPNBOSTQEWNH-SANMLTNESA-N 476.642 5.864 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 223234772 IFPLUFLMJOEKJC-KRWDZBQOSA-N 451.007 5.046 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223267433 ATPDPCHZOOFNDR-JOCHJYFZSA-N 463.449 5.777 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 223325510 MAXHSIYNCAUCFF-PDIWNELESA-N 453.995 5.455 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 223427233 XAZBJPWQKNUSSG-ABYGYWHVSA-N 470.657 5.709 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)cc1Cl 223478324 HOOGJKAZPYUWDZ-BJKOFHAPSA-N 460.990 5.871 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1C 223480446 FNHCGPZAMRYHRL-YWEHKCAJSA-N 486.656 5.545 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 223594553 GUASNFRFQBMWHM-QFIPXVFZSA-N 489.454 5.168 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 223631875 JLCCYYDMGBTOHG-QFIPXVFZSA-N 477.070 5.304 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)NCCOc3ccccc3C(C)(C)C)cc2)S(C)(=O)=O)c1 223695517 KITHFOIVBRJSQA-UHFFFAOYSA-N 494.657 5.068 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223881917 CQXVTORVYIXVKP-BJKOFHAPSA-N 471.538 5.011 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223987322 BBNQXHKUQRSEOR-SXOMAYOGSA-N 481.625 5.625 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)cn1 224018017 XHQWBUHNGMYXEH-GOSISDBHSA-N 459.059 5.149 0 40 JKAB COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccc(C(C)(C)C)cc1 224184769 SPSVICNWZCRSDX-UHFFFAOYSA-N 471.641 6.667 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccc(-c2ccccc2)cc1 224216588 YUNGPSRCHFTWTK-UHFFFAOYSA-N 488.381 6.956 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224257634 QKDQVQSYPISRGN-HHHXNRCGSA-N 456.630 5.401 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(C)c(C)c1 224261541 DRCAXJMJZVXXBD-IZZNHLLZSA-N 454.599 5.675 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(OC)c2)cc1 224344547 KYJLUWDUIQMPLE-UIOOFZCWSA-N 454.599 5.620 0 40 JKAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 224347119 WKPLLDIXEYTDIZ-UHFFFAOYSA-N 456.951 5.232 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224347795 PFCPCEXEQGXLDQ-GOSISDBHSA-N 481.489 5.725 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3nnc(-c4ccccc4)s3)c2)cc1 224367128 CNQNGNVBGUKYEF-UHFFFAOYSA-N 484.990 5.220 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 224478960 SJBSWAUZTSROAY-XMMPIXPASA-N 475.460 6.019 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccc(Cl)c(C)c1 224544315 MFFHCEQXYVUURY-UHFFFAOYSA-N 498.328 7.551 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1COc1ccc(Cl)c(C)c1 224545578 AJQJRFHUKGDBHZ-UHFFFAOYSA-N 453.922 5.665 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224630287 DCDFMHVZVQSIDB-XMMPIXPASA-N 471.041 5.244 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 224672078 DWEXZMGIEKGCLP-OAHLLOKOSA-N 471.425 5.308 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C(C)C)[C@@H](C)C(=O)NC2CCCCC2)c1 224730316 IUYPCQUTAZGUNO-QFIPXVFZSA-N 450.623 5.363 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c(C)c1 224817482 XIMHLSGJHNHPRF-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)ccc1F 224911171 SSLIDHPDSSJIBT-DNQXCXABSA-N 473.529 5.664 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)ccc1Br 224939791 AYJLYXMRZAHGDZ-RPWUZVMVSA-N 490.426 6.590 0 40 JKAB Fc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c(Br)c1 225028893 RGPNLAJPACLNSA-VXKWHMMOSA-N 486.410 6.158 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)c(C)c1 225158967 DUESXOXTVDIFOJ-KRWDZBQOSA-N 495.845 5.123 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1C 225265788 JJVSHCTTYQKDCS-IZZNHLLZSA-N 489.645 5.069 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 225344280 BPDHROBWGNROPH-MSOLQXFVSA-N 479.448 5.828 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2ccccn2)N1c1ccc(OC2CCCC2)cc1 225378511 ZTHRIWDMIDVTNR-VSGBNLITSA-N 495.652 5.825 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1C1CCCCC1 225502708 IWEYVIFLPQZVTI-RRPNLBNLSA-N 487.673 5.616 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccco1 225546184 YDOIPZZRXLNJLZ-SXOMAYOGSA-N 499.640 5.088 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 225690471 PRHYYEDMXDMRLE-WZONZLPQSA-N 463.449 5.875 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 225724337 GRBSYFPJTRLYNB-KKSFZXQISA-N 467.462 5.808 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1C(F)(F)F 225955450 FRGZNQFJXQQHOY-UHFFFAOYSA-N 453.932 7.234 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 245284186 QKQPMFNHNDGCHO-KSVNGYGVSA-N 471.573 5.085 0 40 JKAB Cc1nc(Cc2ccccc2)sc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1 257212352 CCZUWZQOVRUQND-QHCPKHFHSA-N 457.599 5.989 0 40 JKAB O=C(O)c1cnc(N2CCCCC[C@@H]2c2ccccc2Br)nc1CCc1cccc(F)c1 257322963 WIGPZOWHIBHCNT-HSZRJFAPSA-N 498.396 5.983 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccc(Cl)c(Cl)c2)cc1 408548203 QKLJITYRENJORN-UHFFFAOYSA-N 491.440 6.259 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408557542 OMTQBSSOUMIVIE-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB CC(C)CNC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1 408593800 NNBFGEDTSONOGF-UHFFFAOYSA-N 455.605 5.416 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 408606523 IJMLSLPWRNMKJD-UHFFFAOYSA-N 463.336 6.079 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCCCCC1)c1ccc(C)c(Cl)c1 408611684 QRUQGTVQUNXBRI-UHFFFAOYSA-N 493.069 5.390 0 40 JKAB CCn1c(S/C(=C\c2cc(Cl)c(O)c(OC)c2)C(=O)O)nnc1-c1ccc(Cl)cc1 408634871 XLQUDMYQBTWIMU-YBEGLDIGSA-N 466.346 5.204 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)c1C 408648315 XLGBRKJJFCCPAY-UHFFFAOYSA-N 497.016 6.009 0 40 JKAB Cc1cc(NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc(C)c1Br 408649674 YXGRGABJLNYULI-LBPRGKRZSA-N 456.167 5.364 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)Nc1cccc(Cl)c1 408670988 RFDNBKLPAOEXSW-UHFFFAOYSA-N 495.760 6.113 0 40 JKAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408688777 XLTAZBRIQGKGDD-QYVRTBTHSA-N 498.582 5.898 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2cccc(C)c2C)n1 408699991 YCBSYFIQQSPQFO-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 408782374 HLKJONWTCAGMIK-QHCPKHFHSA-N 467.388 5.476 0 40 JKAB Cc1cccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2sc3cc(C)ccc3c2Cl)c1 408840576 ZJWMTHNOPQGHKN-UHFFFAOYSA-N 474.969 6.072 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccc(Cl)cc2)cc1 409026340 MFXLRQNQDWOOQE-UHFFFAOYSA-N 481.083 5.026 0 40 JKAB COCCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(Cl)cc1 409099139 SGCSNWPKQIUNOS-UHFFFAOYSA-N 471.797 5.283 0 40 JKAB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409127558 CZKLBXGRJSSGBS-VXLYETTFSA-N 468.358 5.264 0 40 JKAB O=C(CCC(=O)OCC(=O)c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)ccc1Cl 409174356 SVQBXQSGPNXXMB-UHFFFAOYSA-N 482.669 5.810 0 40 JKAB CCC(=O)Nc1cc(OC)c(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1Cl 409181008 XWGULDZRIIXTRB-XMMPIXPASA-N 486.351 6.132 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1 409182468 LNOLUJALMVPTFZ-DTCCEFQNSA-N 482.693 6.955 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409261220 BZOFHSCOFRMZKQ-UHFFFAOYSA-N 483.406 6.013 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409270350 DMCUOCIEWMXOBD-UHFFFAOYSA-N 479.791 6.593 0 40 JKAB Cc1ccc(Cl)cc1NCc1ccc(OCC(=O)Nc2ccc(Cl)cc2)c(Br)c1 409377241 FXRUFMVGRBDZJG-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB O=C(CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1)Nc1ccc(F)cc1 409411960 OLCZAOJYGBULDM-UHFFFAOYSA-N 499.365 5.272 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(CCC(=O)O)ccc1O[C@]2(C)CCCNC(=O)c1ccc(Cl)cc1 585266888 UAIDLJZOFXQTCZ-PTTJXLIZSA-N 486.008 5.575 0 40 JKAB Cc1cc(OCC2(O)CCN(Cc3cccc(OCCCn4ccnc4)c3)CC2)cc(C)c1Cl 585271255 MEEJBDMRIYDGQO-UHFFFAOYSA-N 484.040 5.028 0 40 JKAB CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)CC1 585274540 ZUKHFYACBXMUNX-GDLZYMKVSA-N 486.672 5.773 0 40 JKAB CC[C@@H](C(=O)N1CCCCN(CC)C(=O)c2ccccc2OC[C@@H]1C(C)C)c1ccccc1 643567046 NIAYFGRXWCPYSY-ILBGXUMGSA-N 450.623 5.368 0 40 JKAB CN1CCCCCCN(C(=O)C2Cc3ccccc3C2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581809 AZAUZRAGXKIYMT-IAPPQJPRSA-N 474.645 5.266 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)CCOc1cccc(F)c1 643582152 MZYIOMHNZQHEME-VWLOTQADSA-N 476.592 6.043 0 40 JKAB Cc1cccc(-c2cccc([C@H]3CCCN(C(=O)C4(C)CCN(C(=O)C5CCCC5)CC4)C3)n2)c1 2037846453 YOXRAAKHYAQPHG-VWLOTQADSA-N 473.661 5.582 0 40 JKAB COc1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C)cc3)N2C1=S 625266 XGPVFWGDCYGEPZ-WIOPSUGQSA-N 453.567 5.133 0 40 JKAB COc1ccc(CN2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc(O)c2)cc1 703980 SAHIAOYHJBBRPK-JOCHJYFZSA-N 492.325 5.015 0 40 JKAB CCOC(=O)c1c(CSc2ccc(Cl)cc2)n(C)c2cc(Br)c(O)cc12 778190 ZAVQNYUCEJXYIL-UHFFFAOYSA-N 454.773 5.769 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 863403 UZJVAHMTCKCKPZ-UHFFFAOYSA-N 486.977 5.465 0 40 JKAB Cc1cccc(C)c1NCc1nnc(SCC(=O)N(c2ccccc2)c2ccccc2)n1C 888396 QLICLMSOXIPPJT-UHFFFAOYSA-N 457.603 5.501 0 40 JKAB COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1 888741 RDOBOPJBMQURAT-UHFFFAOYSA-N 456.980 6.233 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 907340 XOBUWAKPYFFYLF-UHFFFAOYSA-N 471.369 5.678 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccccc1Br 907416 HGJGDOHUUXSHPZ-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB COc1ccc(CCN(C(=O)c2ccco2)c2nc(-c3ccc(F)cc3)cs2)cc1OC 932865 KWNSYAPSYVFULK-UHFFFAOYSA-N 452.507 5.449 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 960039 CCEVZZCEXQVSME-UHFFFAOYSA-N 484.314 5.163 0 40 JKAB CCc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccc(C)cc2)C(=O)c2cnccn2)cc1 1333067 GHNJHECFDUKCKV-HHHXNRCGSA-N 482.559 5.509 0 40 JKAB COc1ccc(-c2cn(CCOc3ccc(C(F)(F)F)cn3)nc2-c2ccc(OC)cc2)cc1 1393532 PFJRZTKJDHSBBT-UHFFFAOYSA-N 469.463 5.727 0 40 JKAB O=C(Nc1ccccc1SC[C@@H]1CSc2nc3ccccc3c(=O)n21)c1cccc(Cl)c1 1406128 OAQKFDYYLOSGLO-QGZVFWFLSA-N 480.014 5.741 0 40 JKAB O=C(C[C@H](c1ccccc1)N1CCCCC1)O[C@@H](c1ccccc1)c1ccc(Br)cc1 1569387 NYNLVNFKTSTEER-VPUSJEBWSA-N 478.430 6.699 0 40 JKAB CC(C)(C)c1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4Br)coc3c2)cc1 1780021 XXFMDTJZYRPDJN-UHFFFAOYSA-N 493.353 6.865 0 40 JKAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)COc1cc(C)cc(C)c1 1944154 MEFXBOYHEBGOEC-UHFFFAOYSA-N 453.560 5.625 0 40 JKAB CCCCCC(=O)Oc1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 2068269 HVMPZCIEYMHCKU-UHFFFAOYSA-N 475.155 6.587 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(N)=O)C1 2086531 OQPXYOCLWMRYMS-HNNXBMFYSA-N 489.666 6.527 0 40 JKAB CNS(=O)(=O)c1cc(-c2nnc(Nc3cccc4ccccc34)c3ccccc23)ccc1C 2206356 JPIFOLLEHGVNSV-UHFFFAOYSA-N 454.555 5.410 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)n(Cc4ccccc4)c(=O)c23)CO1 2239996 MPHCMDFQBQRJOF-HHHXNRCGSA-N 490.650 5.723 0 40 JKAB CCOc1cc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccccc1Cl 2241286 JSJURMLDPYMRIA-WYJAOCDSSA-N 489.015 5.955 0 40 JKAB COc1ccc(-c2cn3c(C(=O)Nc4ccc(C)cc4)c(-c4ccccc4)c4c3n2CCCC4)cc1 2342408 DNZSJTIYCBKPNK-UHFFFAOYSA-N 475.592 6.980 0 40 JKAB COc1ccc(CSC(C)(C)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2389470 VLSRXSQDFSBEAO-VWLOTQADSA-N 491.609 5.699 0 40 JKAB Cc1ccccc1CSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1 2397562 YPUZCVOFQSRESW-NRFANRHFSA-N 464.591 5.960 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)cc1 2426240 JMJLDOWKVJAUQY-QHCPKHFHSA-N 480.347 5.896 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2Cc2ccco2)c1 2446011 BOPSIWWRZUXBEU-UHFFFAOYSA-N 499.390 5.088 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(C3CC3)n2-c2ccccc2)c2ccccc2)c1 2623689 NVFGVTGEOFOPIT-XMMPIXPASA-N 454.599 6.234 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cc(C)ccc2O3)cc1 2716010 LDJPUQROINFKDY-UHFFFAOYSA-N 483.593 6.278 0 40 JKAB CCc1ccc(-c2csc(NC(=O)Cc3ccc(Br)cc3)c2C(=O)OC)cc1 2765857 BNCFUGCSDKGAGW-UHFFFAOYSA-N 458.377 5.708 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)cn(Cc2cccc(C(F)(F)F)c2)c1=O 3041674 SJFZAIXKDDHLPV-UHFFFAOYSA-N 474.788 5.840 0 40 JKAB O=C(N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 3147787 LUWASLLFBSCUFR-AWEZNQCLSA-N 456.982 5.641 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 3207488 CWPXGSNPBSXVPD-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB COc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(-c3ccccc3)cc2)cc1 3223946 IDIWLDAIRYBYPU-UHFFFAOYSA-N 476.532 5.305 0 40 JKAB O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)Nc1ncc(C(F)(F)F)cc1Cl 3251643 CMHKQYVVVDLRMI-UHFFFAOYSA-N 461.267 5.401 0 40 JKAB Cc1ccc(NC(=O)CN(CC(=O)Nc2ccc(C)cc2Cl)C2CCCCCC2)c(Cl)c1 3307588 UAHJWXUNSAOLPB-UHFFFAOYSA-N 476.448 6.212 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 3308578 PUGRPJWFXUDXCW-UHFFFAOYSA-N 484.883 5.064 0 40 JKAB CC(C)c1ccccc1N(C(=O)Cc1ccc(-c2ccccc2)cc1)c1nc2ccccc2s1 3328063 SRCWDYWGVJQNTJ-UHFFFAOYSA-N 462.618 7.994 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](OC(=O)c2cc(-c3ccco3)nc3ccccc23)c2ccccc2)c1 3334775 DDZPNUVWFCYMOU-MUUNZHRXSA-N 476.532 6.648 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)c(C)c1 3351034 QPKJZDLGXNSKGG-UHFFFAOYSA-N 456.615 6.207 0 40 JKAB Fc1ccc(-n2c(SCc3cccc(Br)c3)nnc2-c2ccccc2)c(F)c1 3364666 GXZMIMXMAZYSHR-UHFFFAOYSA-N 458.331 6.267 0 40 JKAB COc1cc2c(cc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)oc1ccccc12 3391272 CRBRHQRBPBTNEX-UHFFFAOYSA-N 489.393 6.433 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2c(C(C)=O)oc3ccccc23)nc2ccccc2c1=O 3438376 HROLUBUMVHMRDO-UHFFFAOYSA-N 477.586 5.656 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)ccc1OCCC(C)C 3643153 STFPCHJKGCLCET-JOCHJYFZSA-N 476.554 5.433 0 40 JKAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(C(C)=O)cc5)o4)c(=O)n3n2)cc1 3651135 JWZUQABGSAEJLS-UQQQWYQISA-N 499.592 5.397 0 40 JKAB COc1cc(-c2ccc(NC(=O)NCc3ccco3)c(OC)c2)ccc1NC(=O)NCc1ccco1 5385070 IFSUJROQJYCIKS-UHFFFAOYSA-N 490.516 5.200 0 40 JKAB COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc4ccccc4c3)ccc(=O)n1C2 5415104 BFNCTIYNTHLMTR-WMZHIEFXSA-N 465.553 5.328 0 40 JKAB biogenic,in-vitro CCc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@@H](C(C)(C)C)C4)cc1 6023363 RCUQYMLIZAFDDU-LJQANCHMSA-N 461.627 7.100 0 40 JKAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c12 6443671 LOVOFFSXONUCCO-VWLOTQADSA-N 474.653 5.464 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4cc(Br)ccc4Cl)c3)nc2c1 8384549 USHZJXAGNNKHQB-AWEZNQCLSA-N 483.793 7.677 0 40 JKAB CCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OC(C)C)c(C)oc3c3ccccc23)cc1 8438960 AZGZZKQKXBBGPG-UHFFFAOYSA-N 451.544 5.823 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(F)cc2)c(C)c1 8604820 ILJBQPCVGJOZOX-UHFFFAOYSA-N 473.529 5.619 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1 8612135 VPRMVHYHVWDXLM-UHFFFAOYSA-N 475.599 5.661 0 40 JKAB C[C@H]1CCN2c3ccccc3CC3(C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)[C@@H]2C1 8768140 ZGDHRHLMTISTMT-CPJSRVTESA-N 465.553 5.034 0 40 JKAB C[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 8825606 DUYZJOILQXIHAP-DIFFPNOSSA-N 498.914 5.119 0 40 JKAB CC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3O)nc2c1 8832858 JGYXHIFIHLLNRC-UHFFFAOYSA-N 489.553 5.222 0 40 JKAB Cc1cc2oc3c(c2cc1NS(=O)(=O)c1ccc2c4c(cccc14)C(=O)N2C)C[C@@H](C)CC3 8870429 HGVADFIBCISHCR-AWEZNQCLSA-N 460.555 5.410 0 40 JKAB Cc1cc(OCCn2c([C@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)ccc1Cl 8871478 ZVXZYFZAEHFFJH-SFHVURJKSA-N 463.940 5.737 0 40 JKAB Cc1cc2oc(=O)c(CC(=O)NCCCCCC(=O)O)c(C)c2c2occ(-c3ccccc3)c12 8877002 YOSYSKMYCFQHCS-UHFFFAOYSA-N 461.514 5.127 0 40 JKAB biogenic COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCCC[C@H]2C)cc1 8898508 GMWDBFYTHVOKSS-OAHLLOKOSA-N 476.440 5.272 0 40 JKAB O=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8899055 FYHXZTDYMRINRY-UHFFFAOYSA-N 479.388 7.460 0 40 JKAB CCCN1C(=O)N(c2ccccc2Cl)[C@@H](N(O)C(=O)Nc2ccccc2Cl)C1(C)C 8926199 KRTBSBSHNZPLSD-SFHVURJKSA-N 451.354 5.673 0 40 JKAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 9138555 HXOUKSSACFLKLK-QWRGUYRKSA-N 482.458 5.149 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)ccc3o2)cc1 9215690 RBWAICUKRDNVFS-UHFFFAOYSA-N 488.499 6.529 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238408 ZMLQQMWYSUXXBR-RTWAWAEBSA-N 479.968 5.444 0 40 JKAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(Oc3ccc(-n4ccnc4)cc3)c2c1C 9254124 NSCJPETVPVMVLE-UHFFFAOYSA-N 477.590 5.140 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nnc2-c2cccc(C)c2)cc1 9309153 NFKUKJUCCBTSFV-UHFFFAOYSA-N 474.586 5.381 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(OCc3ccccc3)cc2)no1 9453531 AXOSZDQVIDOCJE-VWLOTQADSA-N 464.477 5.418 0 40 JKAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 9467172 GATZDDBOTAHIRY-UHFFFAOYSA-N 495.970 6.048 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1cccs1 9643486 FFZSEUATHVJVJF-OAQYLSRUSA-N 462.600 5.116 0 40 JKAB COc1ccccc1NC(=O)C(=Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccccc1OC 9664824 BZVFAIQFQQPAIZ-UHFFFAOYSA-N 470.447 5.383 0 40 JKAB CCc1ccccc1N(C(C)=O)c1nc(CSc2nc(C)cc(-c3ccccc3)n2)cs1 9789225 LGYRLLWQOUEIFL-UHFFFAOYSA-N 460.628 6.448 0 40 JKAB Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(C(F)(F)F)cc2)n1 9908179 KVZLBJUNGFJDGL-UHFFFAOYSA-N 460.506 6.590 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)COc4ccc(C(C)(C)C)cc4)ccc3o2)cc(OC)c1OC 10120269 XYIGOADNJONDMO-UHFFFAOYSA-N 490.556 5.836 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2C)cc1 10331317 ZWHBMFIJCITNOS-UHFFFAOYSA-N 472.566 6.149 0 40 JKAB COc1cc(Cl)c(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)cc1OC 10592493 NBPFGYJEWNOOAT-UHFFFAOYSA-N 452.938 5.001 0 40 JKAB Clc1ccc(COc2ccc([C@@H]3Oc4ccccc4[C@H]4CC(c5ccccc5)=NN34)cc2)cc1 12192485 IOGLGFVQSPMDRW-PXJZQJOASA-N 466.968 7.161 0 40 JKAB CC(C)(C)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1 12311720 IIZSERGTYUMYLY-UHFFFAOYSA-N 455.558 5.438 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3Cl)nn2[C@@H]1c1cccc(O)c1 12377964 TVHDILGHFDNIHO-HSZRJFAPSA-N 487.947 5.240 0 40 JKAB Cc1c2c(=O)n(-c3nc4ccccc4s3)nc-2cc(O)n1CCSc1ccc(Cl)cc1 12390192 MRUBERIUUSTAMC-UHFFFAOYSA-N 468.991 5.208 0 40 JKAB COc1ccc(C(=O)CSc2nnc(COc3ccccc3C)n2Cc2ccccc2)cc1OC 12463140 BVTMYIYEIGPIEI-UHFFFAOYSA-N 489.597 5.206 0 40 JKAB CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)CNC(=O)c1cccs1)c1cccc2ccccc12 12490488 OUOOCNKUNMGYRC-AREMUKBSSA-N 499.636 5.320 0 40 JKAB COc1cc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)ccc1OC(=O)c1cccs1 12564630 CNKPSLFGASXNRC-DEOSSOPVSA-N 453.523 5.965 0 40 JKAB COc1ccccc1/C=C(/C(=O)O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccccc1 12565803 IPSRPGIPRBTVQA-USMDNXLASA-N 487.555 6.885 0 40 JKAB Cc1ccc(-n2c(SCc3csc(-c4ccc(F)cc4)n3)nnc2-c2ccncc2)cc1 12641846 VICBWRRQBCVJDP-UHFFFAOYSA-N 459.575 6.193 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1OC 12659646 JLOSNFHQVDBULL-XMHGGMMESA-N 497.576 6.182 0 40 JKAB O=C(c1ccc(F)cc1)c1ccc(OC(=O)c2oc3ccccc3c2COc2ccccc2)cc1 12693152 AVAKCWYIIZMTIS-UHFFFAOYSA-N 466.464 6.601 0 40 JKAB O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1ccc2ccccc2c1 12700305 MDKUEFZNKLDPPJ-UHFFFAOYSA-N 471.630 5.196 0 40 JKAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1 12712681 OVMUDPZXHUZLHS-LJAQVGFWSA-N 497.643 5.239 0 40 JKAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)N3CCCCC3)CC2)cc1Cl 12791017 OHBYXTXBDBBAAY-DEOSSOPVSA-N 454.014 5.053 0 40 JKAB CN(C)[C@H](CNC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1ccccc1 12972570 JRVWSESBECIVAQ-JOCHJYFZSA-N 484.069 5.225 0 40 JKAB COc1ccc2cc(COC(=O)c3ccc(OCC(=O)N4[C@H](C)CCC[C@H]4C)cc3)c(Cl)nc2c1 13059236 QAZDXKUUAKLMMM-QZTJIDSGSA-N 496.991 5.422 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2nc3c(C)cccc3s2)cc1 13109711 XULKEBDQXKSUCI-UHFFFAOYSA-N 455.608 6.885 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1 13145500 ORCKALLJIYURDK-UHFFFAOYSA-N 483.424 5.958 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12)Nc1ccccc1Br 13388939 IQYGSKRGSCJVOV-UHFFFAOYSA-N 484.806 6.444 0 40 JKAB Cc1ccc2cc(CN(CCc3ccccc3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498529 KBCKNGOMJJVEPV-NDEPHWFRSA-N 498.675 5.770 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)c4ccc(OC)cc4)n12)CC[C@@H](C)C3 13499768 XGJJERPLBBOPSR-CYBMUJFWSA-N 452.605 5.010 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 13540603 PIDIKGQVSUCSGW-QTZVNIFKSA-N 460.986 5.159 0 40 JKAB CC(C)CCN1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 13635410 XRESBIKMTWMREN-SSEXGKCCSA-N 484.644 5.705 0 40 JKAB c1ccc(-c2cc(Cc3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc(-c3ccccc3)n2)cc1 13756161 CRJXQVXIVKWOEL-UHFFFAOYSA-N 474.607 8.735 0 40 JKAB Clc1ccccc1-c1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2n1 13756755 LEYRTDSNWPNSNC-UHFFFAOYSA-N 491.038 6.862 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)nc2c1 14272356 LMKKTPREQAJJRT-UHFFFAOYSA-N 454.570 7.177 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)c3)oc2c1 14278072 WFGQRSQKIJUPNB-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCc3ncc(-c4ccc(F)cc4)o3)ccc2C)c1 14348406 FYMWYQLIXYSZJY-UHFFFAOYSA-N 493.560 5.470 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3Cl)c2)c1 15913204 VGPCBFFTXGPUBU-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)cc(Br)c1O 15945205 BMWJIDAHKGSXQH-HXPMCKFVSA-N 479.440 5.620 0 40 JKAB COc1ccc(CCNCc2ccc(OCc3c(F)cccc3Cl)c(OC)c2)cc1OC 16227428 KEZQVBYZPYJKFJ-UHFFFAOYSA-N 459.945 5.416 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccc(C)cc4C)c3)nc2c1 16611003 HZCRRTGOOHICHE-SFHVURJKSA-N 487.625 6.517 0 40 JKAB CCOc1cc(CNCCc2ccc(OC)c(OC)c2)ccc1OCc1ccc(Cl)cc1Cl 16689143 VKVHTIGYUNVUGS-UHFFFAOYSA-N 490.427 6.321 0 40 JKAB O=C(Cn1nc(COc2ccc(Cl)cc2Cl)oc1=S)Nc1ccc(OC(F)F)cc1 16768936 NTSYSXOCCPMZPY-UHFFFAOYSA-N 476.288 5.331 0 40 JKAB CN(C(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)N(C)c1ccccc1)c1ccccc1 16925782 HKNKWBFRHSEOPL-QYVRTBTHSA-N 472.588 5.836 0 40 JKAB COc1ccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3-c2ccccc2)cc1 16954233 RFWBWFJNOIEHDJ-UHFFFAOYSA-N 490.611 6.027 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3ccccc3C)n2)cc1Br 17015531 SBDNWXPOWRQKKK-UHFFFAOYSA-N 462.394 5.016 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 19932225 TVWBHNTZAWOLPO-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB O=C(c1sc2cc(OC(F)F)ccc2c1Cl)N1CCN(Cc2ccc(F)cc2)CC1 20028592 RVLBNXXISLOVTO-UHFFFAOYSA-N 454.901 5.253 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448592 LRMDRCFWIUCUQT-INIZCTEOSA-N 470.978 5.131 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccccc1 20495891 SBBKIOYYMYHGHF-RUZDIDTESA-N 450.604 5.170 0 40 JKAB CCCc1nnc2sc(-c3cccc(NC(=O)c4cc(OCC)c(OCC)c(OCC)c4)c3)nn12 20609644 DZFCCMUYUOAUCU-UHFFFAOYSA-N 495.605 5.254 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1 20610948 HVHKJRVLQSAAEA-ACCUITESSA-N 489.362 6.948 0 40 JKAB Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 21305951 OYVFWLFFWUVMRX-IZZDOVSWSA-N 461.370 5.755 0 40 JKAB CCCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255384 VAAWJEQCEICIQG-UHFFFAOYSA-N 475.976 6.330 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 22278346 STHATZLMDXXHFE-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB COc1ccc(Br)cc1C(=O)OCc1ccc(-c2cccc(Cl)c2Cl)o1 22562357 YUTKHACNWISAKJ-UHFFFAOYSA-N 456.119 6.382 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OCC(C)C)c4)cc3n2)cc1 22563323 CDTVPVCPBXYDLB-UHFFFAOYSA-N 456.590 6.359 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3Cl)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 22742719 RTYGAGZRFZRIQE-UHFFFAOYSA-N 485.367 6.548 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(Cl)cc1Cl 22751160 WASBETANWRXTKJ-UHFFFAOYSA-N 492.840 7.050 0 40 JKAB Cc1ccc(C)c(NC(=S)N[C@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3F)CC2)c1 23182426 DBKTWQBLMJHZQA-NLFFAJNJSA-N 482.694 5.742 0 40 JKAB Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)Nc4ccccc4F)c(Cl)cc3Cl)cc2o1 24978652 RESBKHJEXDISSJ-UHFFFAOYSA-N 494.331 5.635 0 40 JKAB O=S(=O)(Cc1c(Cl)cccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 26111016 ZGRLIAQNKWHPCX-UHFFFAOYSA-N 475.441 5.230 0 40 JKAB CCOC(=O)/C=C(\C)N/N=c1\cc(-c2ccccc2)c2cc3c(-c4ccccc4)coc3c(C)c2o1 30822724 YAMOISKPNBOFOH-WLDBOFNZSA-N 478.548 6.694 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1Cl 32116377 OKJNZSWSESNRKE-UHFFFAOYSA-N 487.737 6.267 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)c1 33000798 VUUXHOJAPJXIEQ-UHFFFAOYSA-N 461.612 6.205 0 40 JKAB Cc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3n2)cc1C 33087739 YJFXMLNLDCSTSM-UHFFFAOYSA-N 497.686 5.311 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)cc1F 33265133 FQAAKTUZOWGVLN-UHFFFAOYSA-N 460.534 5.303 0 40 JKAB COc1cc(C(=O)NCc2cccc3ccccc23)cc(Br)c1OCc1ccc(C)cc1 33371033 NDLGRXDWGYJWHK-UHFFFAOYSA-N 490.397 6.428 0 40 JKAB COc1ccc(NC(=O)C2(N(Cc3ccccc3C)C(=O)Cc3ccccc3)CCCC2)cc1 33675762 WPHJWHBSSWABOU-UHFFFAOYSA-N 456.586 5.526 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 35191481 DNXBDNUZWSAXJS-FQEVSTJZSA-N 477.461 6.333 0 40 JKAB COc1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(F)cc3)[C@@](C)(O2)[C@H]1C(=O)Nc1ccc(Cl)cc1 36186828 QNEAAFVEDUHQMJ-RQTOMXEWSA-N 497.979 5.287 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(Br)c(C)c2)c1 38652965 GPXOAAZYNWBROM-UHFFFAOYSA-N 479.421 5.205 0 40 JKAB O=c1c2sc3ncccc3c2nc(SCc2ccc(Br)cc2)n1Cc1ccccc1 45923565 YCTDMOVTUBGCDQ-UHFFFAOYSA-N 494.439 6.109 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641434 KUYKRWRNPXPGTC-RUZDIDTESA-N 490.627 5.569 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)c1nc(C2CC2)no1 62587336 ORCPIIAJBWPHLI-ZDUSSCGKSA-N 472.401 6.414 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccc2c(c1)OCCCO2 64987233 KJAULPXPVAEFNS-UHFFFAOYSA-N 498.914 5.046 0 40 JKAB COC(=O)COc1cc(-c2ccc(C)cc2)nc2ccc(NC(=O)c3ccc(C)c(C)c3)cc12 65033990 CXIATQOTPGGYBY-UHFFFAOYSA-N 454.526 5.631 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OC 98087005 NFRIWKOEVFLQQL-RBFBNPFJSA-N 466.386 6.416 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccc(Cl)cc3)[C@H](c3cccnc3)C2=C(O)C1 104077659 MNSSMOFHQWAWHQ-HHHXNRCGSA-N 471.988 6.770 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)c3ccccc3)[C@@H](c3c(F)cccc3Cl)C2=C(O)C1 104123110 PAUMYGQUCGVVTI-SANMLTNESA-N 474.963 7.585 0 40 JKAB COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3N=C3CC(C)(C)CC(O)=C32)c(OC)c1 104162402 FEHDGXOQOFDTJE-NDEPHWFRSA-N 482.580 6.806 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@H](c3ccc4c(c3)OCO4)C2=C(O)C1 104171882 NMCJNLNAFSXVLR-GDLZYMKVSA-N 480.564 6.451 0 40 JKAB O=c1c2c(c3ccccc3n1-c1ccccc1)-c1c(ccc3ccccc13)N[C@@H]2c1ccc2c(c1)OCO2 104494733 BEOCIOICJPKVMR-JGCGQSQUSA-N 494.550 7.055 0 40 JKAB Fc1ccc(-c2nn(CN(Cc3ccccc3)C[C@@H]3CCCO3)c(=S)n2C[C@H]2CCCO2)cc1 106151776 KLTQLKILHXWHTK-BJKOFHAPSA-N 482.625 5.038 0 40 JKAB COc1ccc2ccc(OC)c(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)c2c1 106723425 PDFSPNCOIIOEIV-MTJSOVHGSA-N 484.371 5.856 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)N1CCOc1ccccc1 106766374 FYMRCSDEESFUFF-KQWNVCNZSA-N 465.958 6.034 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(OCc5ccccc5)cc4)c3)nn12 107589420 GQEJDQCDTNEIBD-UHFFFAOYSA-N 469.570 5.555 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 108980354 JNXZBPQZNFMQSL-IBGZPJMESA-N 497.879 6.678 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC(=O)[C@]23C[C@@H]13 118936308 YGYBXBXRWYWXHH-IYQMIZLBSA-N 456.711 7.218 0 40 JKAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F 142910769 UPBOEHLNUOIMMV-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB CCCCC/C=C/C/C=C/C[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 199013578 OQMAKWGYQLJJIA-FOVDAUFBSA-N 491.713 6.434 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccccc1F 214339541 QOQLLMIACMTOKL-LPYMAVHISA-N 453.922 6.295 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 222675874 KEEWKOSQUREUSL-HHHXNRCGSA-N 477.048 5.685 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 222695255 BMQHWONJVGVCDU-OAQYLSRUSA-N 485.452 5.698 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 222741054 RVXWGKQIIMBKQJ-UHFFFAOYSA-N 499.445 5.005 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(C)c1 222741451 FPLGONXMMXMDNI-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2ccc(Cl)cc2)cc1 222756820 JVPVZPKVWOYEKD-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222769661 VBIDXLAAWBVWFF-INIZCTEOSA-N 498.410 5.050 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223123117 MMMLPNQBMXGIBT-QHCPKHFHSA-N 456.630 5.583 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 223129519 RQTBVBPMWSSXQL-FQEVSTJZSA-N 489.454 5.087 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 223133021 OAOZHHCZPMIIHA-SANMLTNESA-N 495.088 5.658 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 223296944 MKXXDTHTBAHIHP-SQHAQQRYSA-N 472.629 5.237 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C[C@@H]1CCCO1 223321649 QIPDEAPSEUTTGI-WQTXXOFMSA-N 472.035 5.631 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223347445 JYAJLEOUNNXBNY-AREMUKBSSA-N 479.020 5.112 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223364402 RPQUDWSPCHSTAQ-GOSISDBHSA-N 493.475 6.003 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(F)cc1 223422687 RAKQENBYJBHJRJ-AJTFRIOCSA-N 476.592 5.068 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223917770 MXVZQOIXFPSYMJ-QFIPXVFZSA-N 464.631 5.247 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223953759 DBENJPROSZUVEK-OAHLLOKOSA-N 471.812 5.196 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1Cl 224039267 CZHQWXOLDBCORW-VQTJNVASSA-N 480.442 5.652 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4cccc(C)c4)c3)ccc2s1 224117727 SOEPSXOLWFDOKJ-UHFFFAOYSA-N 461.539 5.836 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Br)cc3)o2)cc1 224411825 UKCAJPDBNRHAIG-XZOQPEGZSA-N 494.389 6.420 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 224415340 VYDACYGTGKFDRI-INIZCTEOSA-N 485.452 5.555 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1F 224424094 DKTWGQZMQCXUDM-RUZDIDTESA-N 464.556 5.062 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224483114 WOGWHODGMJALQI-DNQXCXABSA-N 489.984 5.959 0 40 JKAB Fc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1 224505117 JAVGGCSDJOYNMR-GOTSBHOMSA-N 493.405 5.951 0 40 JKAB Oc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)cc1 224506215 HCEHLMCKGKFUJT-DHIUTWEWSA-N 491.414 5.518 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1cccc2ccccc12 224631794 WKUCMLZJHLKCQK-UHFFFAOYSA-N 494.360 6.971 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 224663189 OXGNRGICINBUNK-XMMPIXPASA-N 475.098 6.100 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)NCc1cccc(CN2CCCCC2)c1 224675212 OAQHPRSPQJOOGI-UHFFFAOYSA-N 467.407 5.283 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccc3ccccc3c2)S(C)(=O)=O)cc1 224688525 NHCOCSHMYSIPOT-UHFFFAOYSA-N 466.647 5.751 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3C(C)C)cc2)cc1 224711999 HDZOWUOYKLILDL-RRPNLBNLSA-N 468.626 6.742 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224738102 XVUPXHNIPZIEMC-HHHXNRCGSA-N 474.670 5.393 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 224803100 LTDCISGUXJXEMY-QHCPKHFHSA-N 463.449 5.732 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224821556 ZAHOTIXXEXRDIK-SANMLTNESA-N 460.643 5.252 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(CC)cc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224832844 QIKWYSDVGUIBSQ-UHFFFAOYSA-N 487.021 5.374 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)Nc1cccc(Br)c1 224876493 YWQDSDBQXHETDI-UHFFFAOYSA-N 450.130 5.438 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 224879196 DYBAEYIBBHZFJL-SFHVURJKSA-N 461.433 5.792 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1Cl 224968695 UURKPHGZNDOTOS-RPWUZVMVSA-N 476.005 5.166 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224979954 PMWJAWGKCOFDFC-HXUWFJFHSA-N 473.082 5.482 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 225127719 QMFGIWITEZEHRH-SFHVURJKSA-N 493.500 6.093 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 225129500 DHBLXPMZGXCZDH-HSZRJFAPSA-N 457.014 5.284 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 225148661 WAADGONHQIKJFB-RUZDIDTESA-N 471.041 5.755 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 225302963 NRYMYZTYMBMZCD-SANMLTNESA-N 482.690 5.742 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1NC(C)=O 225331952 RFWMYCYAKXVOTL-RPBOFIJWSA-N 475.618 5.142 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 225332189 HSSGLWIXXOQPFC-MSOLQXFVSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 225336464 OHUJPJZAPMJUSQ-ZWKOTPCHSA-N 481.489 5.949 0 40 JKAB O=C(COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1)N1CCCC1 225556093 VUUSSQVYMUNZNS-UHFFFAOYSA-N 475.416 5.835 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)cc1 225616575 ZJZSCDXBNVLBKU-KAYWLYCHSA-N 499.615 5.321 0 40 JKAB O=C(c1ccccc1CN1CCCC1)N1CCC2(CC1)CO[C@@H](Cc1ccccc1Cl)C2 257310933 UHFYYHXDVVUUFG-QHCPKHFHSA-N 453.026 5.190 0 40 JKAB CC1CCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)CC1 260720960 VGYPBRLJDMZRCQ-FQEVSTJZSA-N 484.689 5.008 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(Cl)c(Cl)c2)cc1 408543865 FPIICYVMFCWCTJ-UHFFFAOYSA-N 471.450 5.294 0 40 JKAB Cc1ccc(C2=NN(C(=O)COc3ccc(C4CCCCC4)cc3)[C@@](O)(C(F)(F)F)C2)cc1 408563986 UBICDNIMCYPDSM-DEOSSOPVSA-N 460.496 5.309 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408648079 CECWSNXZHMYPPA-CSKPTYFESA-N 499.191 5.547 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(C)ccc3C)n2)c(C)c1 408693731 CPXDWAGYIFULGT-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)c1 408695591 WNXJOLCRFIBTTA-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1cccc2ccccc12 408813054 DMCVRLXQDWFNHL-UUYOSTAYSA-N 498.398 6.246 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1cccc(Cl)c1 408922553 CCAWBCOZZHAVGW-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB O=C(c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)N1CCN(c2ccc(F)cc2)CC1 408923296 BICNAQZBLYPXEZ-UHFFFAOYSA-N 471.620 5.243 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=N1 408991905 RLFHJFOAURVKMS-VWLOTQADSA-N 470.598 5.280 0 40 JKAB CCOC(=O)c1cc(N2C(=O)[C@@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)ccc1Cl 409046534 KLTGYHIVDSMUJS-WUIRLBBUSA-N 471.940 5.087 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccc(Cl)cc1 409062931 DBHWMNBZBFFHHW-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 409097038 LZZOXNHFGBOUTD-UHFFFAOYSA-N 454.905 5.541 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n(-c3ccc(OC)cc3)c(=O)c2c1C 409117802 NFACJUSWHGUNRM-CALCHBBNSA-N 499.702 5.598 0 40 JKAB CCCc1sc2nc(SCc3cccc4ccccc34)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409120882 WXGNWPRBICYJTF-UHFFFAOYSA-N 491.081 7.807 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(I)c1OCc1ccc(C)cc1 409121410 WSLDIVXMWUVQEU-UHFFFAOYSA-N 487.381 6.416 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 409149392 DZHZGCJUKOTKAF-JOCHJYFZSA-N 488.392 6.392 0 40 JKAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409174907 VNOVMZFJRDCESK-GSUSLHFVSA-N 493.651 6.764 0 40 JKAB Fc1cccc(COc2c(Cl)cc(CNc3ccc(Br)cc3)cc2Cl)c1 409197955 SOZGJRFZFAOMEL-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)OCC)c3)o2)C1=O 409211368 IWHGSBCLKFNDKY-XDHOZWIPSA-N 491.949 5.156 0 40 JKAB Cc1cc(C)c2nc3s/c(=C/c4cc(Cl)ccc4OCc4ccccc4Cl)c(=O)n3c2c1 409331301 ABWZZOYAIYVPMR-WSDLNYQXSA-N 481.404 5.960 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409393421 WLIPLSCTLSDHSP-NSHDSACASA-N 482.216 5.340 0 40 JKAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)c3n2)cc1 649293 OFPAUSVUAVAKJA-LMKMVOKYSA-N 454.521 5.383 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(-c4ccc5c(c4)OCO5)ccc3c2N)c(Br)c1 661422 KNOXMIMQBHGUMQ-UHFFFAOYSA-N 482.359 5.597 0 40 JKAB O=C(c1cc2cc(Br)ccc2oc1=O)N1CCS[C@H]1c1cccc(Cl)c1 728711 HQEZLEGCYVGCDX-SFHVURJKSA-N 450.741 5.097 0 40 JKAB CCOc1ccccc1NC(=O)c1sc(NC(=O)c2ccccc2C)c(C(=O)OC)c1C 872051 XBZFQNHKGUNVMY-UHFFFAOYSA-N 452.532 5.055 0 40 JKAB O=C1c2c(Br)ccc(Br)c2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1 1085699 YTVPOWPEJOANDX-UHFFFAOYSA-N 498.130 5.820 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cccc3ccccc23)C1=O)c1ccc(Br)cc1 1102813 YDRGSLYUIGOPRQ-NDENLUEZSA-N 452.329 5.522 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)N5CCc6ccccc65)nnc4c23)C1 1339665 GPDRTQAAXUQXMM-CQSZACIVSA-N 475.643 5.023 0 40 JKAB COc1ccc(-n2cc(C(=O)c3cccc(Oc4ncc(C(F)(F)F)cc4Cl)c3)nn2)cc1 1403854 WFVJOZQRDFCKJG-UHFFFAOYSA-N 474.826 5.366 0 40 JKAB COc1cccc(-n2c(SCc3ccccc3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1 1822362 BFHVJFSRSJRXCY-UHFFFAOYSA-N 494.660 6.958 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(Cl)ccc3Cl)c2C(=O)OC)C1 2084928 VKOZZYYNDDFYRQ-LBPRGKRZSA-N 454.419 6.635 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@H]3C[C@H](C)CC(C)(C)C3)c3cc(Br)ccc3n2)cc1 2088831 QGRYFGNCTRXEDI-PXNSSMCTSA-N 465.435 6.917 0 40 JKAB CCCCSc1nnc2c(n1)O[C@H](c1cccc(Oc3ccccc3)c1)N(C(C)=O)c1ccccc1-2 2094737 WJXVFSFBZDHKFY-HHHXNRCGSA-N 498.608 6.667 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2cccc(Oc3ccccc3)c2)cc1 2201649 UZMVFRFHUWDEIZ-UHFFFAOYSA-N 478.548 6.334 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)ccc1O 2213587 QFUXLJJSNANCPY-QFIPXVFZSA-N 488.496 5.396 0 40 JKAB C1=C(c2ccc3ccccc3n2)[C@H](c2c[nH]c3ccccc23)c2ccccc2N1Cc1ccccc1 2295072 UIVJLJINUUQNMK-XIFFEERXSA-N 463.584 7.909 0 40 JKAB Cc1cccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(Cl)cc4)c(=O)n3n2)c1 2393675 RKIYDHJQQIBDSG-HAHDFKILSA-N 495.995 5.180 0 40 JKAB CSc1nc(SCc2ccccc2Cl)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2448621 IXOJPXNWQZIANZ-UHFFFAOYSA-N 472.104 7.519 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)Nc1ccccc1Cl 2628369 DABBKYHCQVKSGK-UHFFFAOYSA-N 474.344 5.562 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)C(=O)NCCC3=CCCCC3)nnc2-c2cccnc2)cc1 2644560 KZVNBQRRPNIDAT-LJQANCHMSA-N 477.634 5.215 0 40 JKAB COc1ccc(-n2c(SC(c3ccccc3)c3ccccc3)nnc2-c2cccc(OC)c2)cc1 2652880 JRSIPAUJHKPMGM-UHFFFAOYSA-N 479.605 6.833 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 2709033 LKWYRXMYHBJQBH-UHFFFAOYSA-N 494.457 5.541 0 40 JKAB COc1ccc(OCc2ccc(C(=O)Nc3nc(-c4ccc(OC(F)F)cc4)cs3)cc2)cc1 2793543 SEXWATPLIAISLJ-UHFFFAOYSA-N 482.508 6.251 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1ccc(OCc2ccccc2)cc1 3211289 RSGKKFSMBIITIF-UHFFFAOYSA-N 490.556 5.766 0 40 JKAB C[C@@H](OC(=O)c1ccc(I)cc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3271449 FOPIVWWAJPENTM-MRVPVSSYSA-N 498.531 5.435 0 40 JKAB COc1cc(/C=C/C(=O)O[C@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc(OC)c1OC 3306262 ZMBLXIVLRUMYKT-ZOYLIWTNSA-N 460.526 5.510 0 40 JKAB O=C(OCc1c(F)cccc1Cl)c1cc(-c2cccc(Br)c2)nc2ccccc12 3319100 HEQDMYUZLQTVKX-UHFFFAOYSA-N 470.725 6.814 0 40 JKAB Cc1cccc(Nc2ccccc2C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)c1C 3373145 VAIZHEDNNVSFKE-UHFFFAOYSA-N 476.882 6.515 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC1(N2CCCCC2)CCCCC1 3432871 UWZUJVOIOCZBQO-SAPNQHFASA-N 486.635 5.997 0 40 JKAB CCCCOc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)cc1 3666187 FHBGZSHQKHOHEY-UHFFFAOYSA-N 491.638 6.458 0 40 JKAB COc1cccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)c1OC 4786648 FOVXDJVTKSVFKB-QHCPKHFHSA-N 474.948 5.635 0 40 JKAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)Nc1cccc(Cl)c1 6141851 QCUANKROEAUDFV-GFCCVEGCSA-N 499.397 5.040 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2-c2ccccc2)cc1 6245442 VSBVZAXUEOUCLR-UHFFFAOYSA-N 498.439 6.225 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CC[C@H](C(C)(C)C)C3)c1 8722054 CPEXVMDWTHDZQO-KRWDZBQOSA-N 481.061 7.366 0 40 JKAB CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CC[C@@H](C)OC(=O)Nc1ccccc1 8740205 YELQRGZMVJTXOF-AANJROBVSA-N 451.695 8.929 0 40 JKAB O=C(NCc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccc(NC(=O)c2ccccc2)cc1 8743507 DNZAQJFNCPPRFI-NHFJDJAPSA-N 475.548 5.026 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1Br 8745174 UCCHPIUROLDVMR-UHFFFAOYSA-N 499.365 5.215 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2Cl)CC1=O 8755358 CJRNTMQMYVQXQS-OAQYLSRUSA-N 474.004 6.242 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Sc1nnc(C2CC2)n1C1CC1)c1ccccc1 8771707 XOVOOMJLPZXOIC-LJQANCHMSA-N 492.954 6.635 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(C(F)(F)F)cc1Cl 8832290 IBORSCOURYFTRR-RMKNXTFCSA-N 460.666 7.578 0 40 JKAB O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccc(OCc2ccccc2)c1 8832951 HSVQEMWXGBYOLH-UHFFFAOYSA-N 479.565 5.126 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cccc(Br)c2)cc2ccccc2c1Br 8833221 SVKCRHCKAJSFTE-UHFFFAOYSA-N 494.208 5.500 0 40 JKAB CCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC 8838170 OAJZBHSYVZUAPS-YZNIXAGQSA-N 486.612 6.905 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1 8845298 WJVKJKPDAOSSEO-MUUNZHRXSA-N 467.569 5.749 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CC(=O)N(CC)c2ccccc2)CC1=O 8871287 NWZZGHWENIYNOQ-OAQYLSRUSA-N 482.584 5.009 0 40 JKAB CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCc1ccc(Cl)c(Cl)c1 8873922 ZODQIAXHQRHFIC-UHFFFAOYSA-N 462.324 6.495 0 40 JKAB CCOc1cc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1OCc1cccc2ccccc12 8892721 AQRMBABRSBXYKW-UHFFFAOYSA-N 456.567 6.399 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(CSCc2ccccc2Cl)s1 8914888 VFWOBDVBYADSGB-UHFFFAOYSA-N 459.811 6.576 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2ccc(C)cc2O)cs1 9021754 PFNYHCSUVNCEMG-UHFFFAOYSA-N 450.438 5.218 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3cc4c5c(c3)CC(=O)N5CCC4)nnc2-c2ccccc2F)cc1 9124804 ONKKJGDYBJHXJH-UHFFFAOYSA-N 498.583 5.192 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(C)n1Cc1ccc2c(c1)OCO2 9128180 LTWLMUATBQZVCY-UHFFFAOYSA-N 495.746 5.277 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(Cl)c2)cc1 9238028 STMNOVCYVVNIRG-NHCUHLMSSA-N 477.977 5.005 0 40 JKAB CCOc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)cc1 9238077 KTCDCCXLOZBVAU-FGZHOGPDSA-N 492.004 5.395 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1c1cccc(Cl)c1 9264643 VCMIMZPRAGBJMR-WSDLNYQXSA-N 462.336 6.094 0 40 JKAB COc1cccc(CN2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)c1 9288024 JLBXHQMJVHSDNM-HSZRJFAPSA-N 477.948 5.023 0 40 JKAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 9306222 MZYMRDXAJOGZNV-UHFFFAOYSA-N 498.823 5.170 0 40 JKAB C[C@H](NC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1 9338101 NYABHUXNJGZDIP-IBGZPJMESA-N 450.546 5.318 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1nnc(SCc2ccc(Br)cc2)s1 9366830 PKMZAKJGPUVHFO-UHFFFAOYSA-N 470.417 5.927 0 40 JKAB CC[C@](C)(NC(=O)c1cccc(N2C(=O)CS[C@@H]2c2ccccc2)c1)C(=O)Nc1ccc(C)cc1 9434500 IGZQGASGAGENNG-IAPPQJPRSA-N 487.625 5.311 0 40 JKAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 9464479 HJIWULPEUHFJAH-UHFFFAOYSA-N 491.034 5.144 0 40 JKAB CCN(CC)C(=O)[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1)c1ccccc1 9468079 VGJUJUGJLOSJOQ-QHCPKHFHSA-N 473.602 5.040 0 40 JKAB Cc1ccc(Cl)c(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1Cl 9633191 QTWHDTUIJROYJP-UHFFFAOYSA-N 481.408 6.552 0 40 JKAB O=C(NC1CC1)[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1ccccc1 9646060 MSNLWCQSWPZEPH-NRFANRHFSA-N 453.011 5.826 0 40 JKAB COc1ccc(-c2[nH]c(-c3ccc(F)cc3)nc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 9674209 CENUQOSIZNMPSX-UHFFFAOYSA-N 477.517 5.351 0 40 JKAB Fc1ccc2ncc3c(-c4cccc(Br)c4)nn(-c4ccc(Cl)cc4)c3c2c1 9676179 VXHARSKFEPKFKP-UHFFFAOYSA-N 452.714 6.796 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3c(Cl)cccc3Cl)n2C)ccc2ccccc12 9698997 YZCQEYZBHQAAKM-UHFFFAOYSA-N 487.412 5.893 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1cccc(Cl)c1Cl 9892162 UHOZZETYGJPXAK-UHFFFAOYSA-N 476.772 6.582 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)n1nc(NCc2cccs2)nc1NCc1cccs1 9907567 NPNDSNXFAZQQKE-UHFFFAOYSA-N 494.429 5.651 0 40 JKAB COc1ccccc1NC(=O)[C@@H](C)Nc1nc(Nc2ccccc2F)nc(Nc2ccccc2F)n1 9933767 HYXNLWOHQHNBDR-OAHLLOKOSA-N 491.502 5.085 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccc(C)cc4o3)c2)c(Cl)c1 9934678 LHKIHTJFVKMRCR-UHFFFAOYSA-N 451.935 5.597 0 40 JKAB Cc1ccccc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 10111802 SCFFILFIDZPULL-OAQYLSRUSA-N 464.631 5.365 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3C[C@@H]2C)cc1 10327043 ZSKHSNDYDVSXGB-QFIPXVFZSA-N 488.653 5.230 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)Oc1ccc(Br)c2ccccc12 12040039 PYICYCIGNHYZQO-UHFFFAOYSA-N 486.159 6.502 0 40 JKAB CCN(CC)CCN(C(=O)CCSc1ccccc1)c1nc2c(OC)ccc(C)c2s1 12140906 ZSMMJDPWXFYQDG-UHFFFAOYSA-N 457.665 5.471 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OCC)cc4)=NN23)cc1 12194097 RMXLBPVTQCWNGR-DGPALRBDSA-N 470.613 7.287 0 40 JKAB CCc1ccccc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 12252630 CANOEZFFGPGNEU-UHFFFAOYSA-N 491.638 5.511 0 40 JKAB CC(=O)Nc1ccc(OS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 12351712 AESSCNIZAWWMBH-UHFFFAOYSA-N 486.855 5.272 0 40 JKAB CN(CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1)Cc1ccc(Cl)cc1 12529085 OYQLQDYVIFPCKD-NDEPHWFRSA-N 468.000 6.303 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CSc2nccn2Cc2ccccc2)cs1 12556894 QCUSWWOFGQAABN-UHFFFAOYSA-N 450.589 5.373 0 40 JKAB O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)N[C@@H]1CCCc2ccccc21 12565498 GFGHGIALIKPIHR-JOCHJYFZSA-N 495.570 6.389 0 40 JKAB O=C(CSc1nnc(Nc2ccc(SC(F)F)cc2)s1)N1CCCc2ccccc21 12565630 GPJRRKGPLMGGSR-UHFFFAOYSA-N 464.588 5.668 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cs1 12638409 SPSJFSMEGSSVQG-UHFFFAOYSA-N 482.656 5.102 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)c2)cs1 12680322 YSEVQYNHBUMXLO-UHFFFAOYSA-N 461.616 5.367 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)N1CC[C@H](C)Sc2ccccc21 12763860 JJZBPWGRGCXUCJ-AWEZNQCLSA-N 473.957 5.048 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12764643 ZMSWXABSMNDGIQ-OAHLLOKOSA-N 486.018 5.584 0 40 JKAB C[C@H](NC(=O)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1ccc(F)c(F)c1 12976936 IZEHMXBYMYGMCO-SFHVURJKSA-N 463.528 5.315 0 40 JKAB O=C(NCC(=O)N1CCC(c2nc3ccccc3s2)CC1)c1sc2ccccc2c1Cl 13016459 MXLXSWDTXLYUJV-UHFFFAOYSA-N 470.019 5.300 0 40 JKAB CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CSc1ncc(C(F)(F)F)cc1Cl 13031360 OOCSIQUHAIMKFK-CQSZACIVSA-N 487.975 5.729 0 40 JKAB CCc1ccc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCC[C@@H]4c4cccs4)nc23)cc1 13070104 CNRWMJVOHRAJHI-JOCHJYFZSA-N 487.654 5.588 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(F)cccc3F)n2C2CCCCC2)cc1OC 13098763 JHZQHSLAPQXVPJ-UHFFFAOYSA-N 488.560 5.477 0 40 JKAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)Cc1coc2cc(C)c(C)cc12 13148881 XQCSGGZGVGNFSI-UHFFFAOYSA-N 491.565 5.679 0 40 JKAB CC(=O)c1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)o1 13497591 POFLLWAHQRLYRJ-RUZDIDTESA-N 464.587 5.228 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 13498280 YTASEVYXCKQHBD-DEOSSOPVSA-N 452.645 5.489 0 40 JKAB Cc1ccc2cc(CN(CCc3ccccc3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498528 KBCKNGOMJJVEPV-MUUNZHRXSA-N 498.675 5.770 0 40 JKAB CCC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500925 ZHKIPXWSYQBDKN-MHZLTWQESA-N 496.615 5.202 0 40 JKAB CCCCc1nc2cc(NC(=O)c3ccc(Cl)cc3)c(C)nc2n1Cc1ccccc1Cl 13509696 UJNNBMFFOJQWRY-UHFFFAOYSA-N 467.400 6.690 0 40 JKAB Cc1ccc(CCC2CCN(C(=O)C3CCN(C(=O)c4ccc(Br)cc4)CC3)CC2)cc1 14019899 BBUYXAQXERZKKT-UHFFFAOYSA-N 497.477 5.481 0 40 JKAB CCCn1c(S[C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)nc(O)cc1=O 14093765 AZVLHRZQFJGQGH-IBGZPJMESA-N 497.926 5.503 0 40 JKAB CC(=O)NCCc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccco3)n2)cc1 14240414 IXUPRTVFWZHLGS-OAQYLSRUSA-N 462.600 5.499 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2C)c(F)c1F 14272403 IIHGJXNRXSFAQQ-UHFFFAOYSA-N 472.438 6.744 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccc(Cl)cc3)nc2C(=O)Nc2ccncc2)cc1 15835400 ALAFUFANULFSAX-UHFFFAOYSA-N 479.030 6.529 0 40 JKAB CN(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 16188452 IWOHHWVKIVRCMO-UHFFFAOYSA-N 465.358 5.045 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)cc1Br 16226610 IZIBZCAAOBEIAE-UHFFFAOYSA-N 498.427 5.861 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)COc1ccc2ccccc2c1 16284368 QQSGMGFYWMFJBV-UHFFFAOYSA-N 458.521 6.053 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2C)o1 16347308 GUZRAQUDIPHHPJ-ACCUITESSA-N 469.928 7.072 0 40 JKAB Cc1oc(-c2cccc(Cl)c2)nc1CSc1n[nH]c(=O)c2cc(-c3cccs3)nn12 16843730 VUCAQULKNJWCOQ-UHFFFAOYSA-N 455.952 5.055 0 40 JKAB Cc1cc(C)cc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3c2cnn3-c2ccccc2)c1 17010834 UNNMEHWJQGXLCL-UHFFFAOYSA-N 493.590 5.642 0 40 JKAB Cc1ccc(Cl)cc1N/C=C1/C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 18046107 UTHNSXSILZHMIV-DEDYPNTBSA-N 456.851 6.307 0 40 JKAB CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 18068964 HRXCMALIDFAQLU-NXCFDTQHSA-N 490.531 5.064 0 40 JKAB O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19902126 WHYMYEAVLDJZII-UHFFFAOYSA-N 457.961 5.542 0 40 JKAB O=C(NC(N(Cc1ccco1)C[C@H]1CCCO1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1 19944703 WMKWTFCYSQORJS-MRXNPFEDSA-N 484.824 5.165 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c2ccccc2)cc1 20044700 OVIDEOXNRIZQMF-MWAVMZGNSA-N 489.615 7.403 0 40 JKAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CCC(Cc2ccccc2)CC1 20239810 SPEAXZLWLWWYRU-GDLZYMKVSA-N 470.638 5.556 0 40 JKAB O=C(c1cc2c(ccc3ccccc32)o1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20405816 CCTPOFFVRPEBTK-UHFFFAOYSA-N 459.855 5.616 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4cc(Br)ccc4Cl)ccc3o2)cc1OC 20411931 LBBJDRIJVUKSAG-UHFFFAOYSA-N 487.737 6.180 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1OCc1cc(=O)n2ccccc2n1 21156736 ARYPXZJLVZZRCM-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)cc1 21580161 UYVMOMHBJGWHGZ-UHFFFAOYSA-N 460.559 5.154 0 40 JKAB CC[C@H](C)[C@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3F)N2C1=O 21936660 UDEQFDJIGZXUEQ-WTOJCKNJSA-N 472.973 5.244 0 40 JKAB COc1cc(CNC(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccccc1Cl 22076248 FNWGXJTUSPDEOI-UHFFFAOYSA-N 468.863 6.995 0 40 JKAB CCc1n[nH]c(=S)n1NCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 22110369 PWVHWICQKHOVAP-UHFFFAOYSA-N 483.819 5.250 0 40 JKAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 22431986 QOOZZEZWTMNVBN-IBGZPJMESA-N 487.021 5.038 0 40 JKAB CC[C@H](C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 22534767 ULVJNLFDGGNPNG-GRNBYLDVSA-N 453.007 6.948 0 40 JKAB CCc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C[C@@H]2C)N(Cc2ccccc2)CCN1Cc1ccccc1 22716436 KWYAUXZWZYGRAJ-QHCPKHFHSA-N 479.668 6.052 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 22716843 SBDGVEBXFQCAQO-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB NC(=O)c1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CCN(Cc1ccccc1)C2 23153796 KGZBOANCVGZWGF-UHFFFAOYSA-N 483.593 5.450 0 40 JKAB O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1ccc(Cl)cc1C(=O)c1ccccc1 25397928 CZJONFFKIPVWPD-UHFFFAOYSA-N 465.977 5.659 0 40 JKAB Cc1ccc(NC[C@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)cc1C 28296571 FSXNDSDKPUHARG-PMERELPUSA-N 496.654 8.218 0 40 JKAB O=C(CSc1nc2ccccc2n1C(F)F)N1N=C(c2ccco2)C[C@@H]1c1cccs1 32850475 UCGZSHZPAKUIHM-MRXNPFEDSA-N 458.515 5.556 0 40 JKAB CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1cc(=O)c2c(C)ccc(C)c2[nH]1 33067698 XVLHTZCMNIXNIX-UHFFFAOYSA-N 476.646 5.925 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3ccccc3)nc2c1 33074219 MWVYVFCWTPDNHP-UHFFFAOYSA-N 457.599 5.071 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2cccc3ccccc23)cc1 33586811 BACJPIBTXMSDGX-VWLOTQADSA-N 456.567 6.187 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 33678018 ULFVGKBHARROBD-KPDCDPCYSA-N 491.600 6.906 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1sc2cc(Cl)ccc2c1Cl 33722941 CVPMBSGQZXYDPO-UHFFFAOYSA-N 484.644 7.295 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C2CCCCC2)cc1Cl 33735254 DIYBBPOCTGXJSQ-UHFFFAOYSA-N 489.396 5.103 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)c1 33789185 CKVJIJBNALQJGX-UHFFFAOYSA-N 474.424 5.563 0 40 JKAB COc1ccccc1Cn1cnc2c3cc(C)ccc3n(Cc3ccc(F)cc3Cl)c2c1=O 35400692 HRECRNWKPSNVHY-UHFFFAOYSA-N 461.924 5.557 0 40 JKAB CC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNc3ccc(C4CCCCC4)cc3)cc12 35533882 FHZIFZUIMZBTED-UHFFFAOYSA-N 489.063 7.325 0 40 JKAB CC(=O)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@@H]2[C@H]1c1ccc(Br)cc1 36056441 VGHDGKDYYQWTKL-FJZFZJBXSA-N 488.223 6.355 0 40 JKAB CCOc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)ccc1OCc1ccccc1 36245376 MSANLXPMQZCFGE-OUTSHDOLSA-N 482.605 6.968 0 40 JKAB FC(F)Oc1cccc(-c2cc(C(F)(F)F)c3c(-c4ccc5c(c4)OCO5)noc3n2)c1 36617488 LXXRQVFFDMCJNR-UHFFFAOYSA-N 450.319 5.906 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)ccc3o2)c1 40717317 OOCJXPHDBSNUON-UHFFFAOYSA-N 479.319 7.323 0 40 JKAB CCOC(=O)[C@@H]1CCCN(c2ccc(NCc3cc4cc(C(C)(C)C)ccc4[nH]c3=O)cc2)C1 57718127 CGNAWAYLAYSBBT-LJQANCHMSA-N 461.606 5.217 0 40 JKAB Cc1ccc2c(C(=O)CSc3nnc(-c4ccc(O)cc4)c(-c4ccc(O)cc4)n3)c[nH]c2c1 57761806 VENGUBVAUVDKPV-UHFFFAOYSA-N 468.538 5.382 0 40 JKAB C[C@@H]1C[C@@H](N(C(=O)NC2CCCCC2)c2ccccc2)c2ccccc2N1C(=O)NC1CCCCC1 59428183 GHMONFXFIDPMBK-SKCUWOTOSA-N 488.676 6.918 0 40 JKAB Cc1ccc(C)c(Cn2cnc3sc(-c4nc(-c5ccccc5Cl)no4)c(C)c3c2=O)c1 67260425 MFNZKHSSEUAQDP-UHFFFAOYSA-N 462.962 5.802 0 40 JKAB Cc1cc(-c2cnc(SCC(=O)c3ccc(-c4ccccc4)cc3)nc2-c2cccs2)on1 72338729 DOJQXFMVPMJSIU-UHFFFAOYSA-N 469.591 6.811 0 40 JKAB Cc1ccc(S(=O)(=O)c2ncccc2CN2CCC(c3nc4ccccc4s3)CC2)cc1 79476780 OCVQKAXUBQAMFR-UHFFFAOYSA-N 463.628 5.212 0 40 JKAB CCC(C)(C)[C@H]1C/C(=C/c2ccc(NC)c([N+](=O)[O-])c2)c2nc3ccccc3c(C(=O)O)c2C1 96767556 VOEBAUBTEXELES-FSEPTYSPSA-N 459.546 6.422 0 40 JKAB Cc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)c(Cl)cc12 101216861 LKPMTLBVBGOGOX-IZAXUBKRSA-N 483.948 5.393 0 40 JKAB O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(F)c1 102705460 JHWYEMZUASUQBO-PWRODBHTSA-N 457.288 5.184 0 40 JKAB COc1ccc([C@@H](CC(=O)c2ccccc2)[C@H]2C(=O)N(Cc3ccc(Cl)cc3Cl)N=C2C)cc1 102890173 HRPNSIGCKYCBPV-BVAGGSTKSA-N 495.406 6.393 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3n2)cc1Cl 108103811 UUEUOBMMSJTDKY-UHFFFAOYSA-N 486.959 6.520 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O)Nc1ccccc1 214694766 VRXASXRXZHAMLQ-HYARGMPZSA-N 462.502 5.080 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 223313285 OEOIIVIGEXYTFW-HXUWFJFHSA-N 471.812 5.359 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(OC)cc1 223345300 FSJBJROWHXMRIH-HSZRJFAPSA-N 475.029 5.230 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccccc1 223365048 GXYZAOSMSABBSP-RUZDIDTESA-N 481.061 5.598 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223914345 IKUIJCATJYKTNZ-UIOOFZCWSA-N 498.608 5.591 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 223946409 OCDIZKUVCSBTQE-QFIPXVFZSA-N 463.043 5.164 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)ccc1Cl 224378447 UZTNYNVHAJLSEU-KAYWLYCHSA-N 487.072 7.135 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 224380055 JURVPQQQYJNOLO-IZZNHLLZSA-N 474.029 7.296 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 224614928 VSMLRCKUVZTGIO-INIZCTEOSA-N 453.435 5.169 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224664746 VWPFXPOOXKDSAR-INIZCTEOSA-N 453.435 5.170 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 224704770 HOILDCFHHSMJKZ-DEOSSOPVSA-N 475.098 5.770 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccn(C(C)C)c3)cc2)cc1 224729374 MRGQNIWOXPAMAZ-RRPNLBNLSA-N 484.625 6.442 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2O1 224749702 QQWUUJQPRHGTND-QHCPKHFHSA-N 484.662 5.372 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 224807069 GSXJHADOCDICII-JOCHJYFZSA-N 499.479 5.945 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224810404 HVDJHCALQKHYJN-HXUWFJFHSA-N 485.068 5.883 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)c1 224855478 BOZLUIYQQNUHMG-JWQCQUIFSA-N 462.619 5.583 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1Cl 224956123 FXFYNGPZGUVWEZ-CLJLJLNGSA-N 495.092 6.844 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 225159937 JDEOIAFQYJLVPC-VWLOTQADSA-N 487.109 6.138 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1 225224101 PDDWSHUBISLPLG-IBGZPJMESA-N 491.495 5.406 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 225271430 UJQLGWGDVDYBPQ-ROUUACIJSA-N 487.427 5.857 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225335450 UOGAVYZXOIIMEJ-HZPDHXFCSA-N 485.839 5.666 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 225371287 OJSRBISTIYGKTB-SANMLTNESA-N 495.088 5.989 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(-c3ccccc3)c2)N1c1ccc(OC2CCCC2)cc1 225382423 RSNDSKZHGGVPPD-VSGBNLITSA-N 480.637 6.371 0 40 JKAB COC(C)(C)CCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1Cl 225578796 CXOGYZKEFASWIC-UHFFFAOYSA-N 466.405 5.874 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 225671803 CPBZUDANBGQFJC-QFIPXVFZSA-N 477.048 6.052 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225741848 FTKXAAMVYJHAHH-ZHRRBRCNSA-N 499.866 6.056 0 40 JKAB CC1CCN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)CC1 225917553 WYGAONLWGUQRSM-UHFFFAOYSA-N 490.677 5.450 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)CC2)c1 225926701 DHHRASRFDKJQPA-UHFFFAOYSA-N 499.032 5.789 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)C(C)(C)C)[C@H](c3ccc(Cl)cc3)[C@@H]2C1 254312328 WXORPCWWSIKEDX-YFVGYPLZSA-N 455.429 7.409 0 40 JKAB O=c1c(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)sc2nc(-c3cccc(Cl)c3)nn12 254730217 QGIRGZOQMJCTAE-UHFFFAOYSA-N 474.756 5.586 0 40 JKAB C[C@@]1(Cc2ccc(F)cc2)Cc2cc(CC(=O)N(CCC(=O)O)Cc3cccc(Cl)c3)ccc2O1 257200591 ADYWLRNDMTYNNM-MUUNZHRXSA-N 495.978 5.461 0 40 JKAB COc1cccc(-c2cc(-c3ccc(C)cc3OCC(=O)O)nn2CCc2ccccc2)c1OC 257201836 AJFFDLBCUOYEOF-UHFFFAOYSA-N 472.541 5.249 0 40 JKAB CCCc1ccc(OCC(=O)O)c(-c2cc(-c3ccccc3OC)n(CCc3ccccc3)n2)c1 257224148 FAMZTTQTECEDQV-UHFFFAOYSA-N 470.569 5.884 0 40 JKAB O=C(CN1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccc(Oc2ccccc2)cc1 257290124 QBROGYOKUPUYDO-YTMVLYRLSA-N 472.585 5.258 0 40 JKAB CCCOc1cc(Br)c([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OCC 408557515 OIJMSEZWXYBAOI-HXUWFJFHSA-N 470.816 6.069 0 40 JKAB CCn1c(SCc2nc(O)c3c4c(sc3n2)CCCC4)nnc1-c1cccc(Cl)c1 408583147 RWODOJDEURBGRP-UHFFFAOYSA-N 458.012 5.500 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1 408615454 AHEVVHVCPUUZSE-UHFFFAOYSA-N 498.910 5.556 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408629872 JNMIFGZEJJJXCH-ASCBODFISA-N 460.643 5.202 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc(Cl)cc3C)S(C)(=O)=O)ccc21 408630577 VEXWVCFGRRAIBI-UHFFFAOYSA-N 469.994 5.181 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(C)c(Br)c3)C(=O)O)o2)c1 408631835 GRLQZQRSTJLTPD-IDUWFGFVSA-N 477.336 5.043 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)cc1 408647990 WFURFIDNWSGJFL-UHFFFAOYSA-N 486.499 5.403 0 40 JKAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1ccc(Br)c(Cl)c1 408648051 CDOBPXSCDCDJTI-LATRNWQMSA-N 490.781 5.129 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3Cl)[C@H](C)C(=O)c3ccc(C)cc3)C(=O)[C@@H]2C1 408648654 KAQSHLDJBUPGLJ-LKUPVBHCSA-N 499.394 5.272 0 40 JKAB O=C(COC(=O)CCC(=O)Nc1cc(Cl)ccc1Cl)Nc1ccc(Oc2ccccc2)cc1 408663742 OODJLGCTEWGPRH-UHFFFAOYSA-N 487.339 5.686 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)NCc2ccccc2)nc1-c1ccc(Br)cc1 408692886 XPMOHFUJPDMTLE-UHFFFAOYSA-N 481.781 5.589 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)cc3C)n2)cc1 408694278 IHEAEIFKMGNVKR-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1 408696143 WSKGBOAIABZQFZ-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccccc3C)nc2-c2ccc(Br)cc2)cc1 408697795 JPOHXXFATBSAQS-UHFFFAOYSA-N 477.362 5.656 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408700226 ZTEDDNRVYHCKDJ-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB Cc1ccc(C)c(NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(-c3ccccc3C)n2)c1 408724275 JJQHZJPFFWAGTM-UHFFFAOYSA-N 457.577 7.384 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(Cl)c1OCc1ccccc1Cl 409019990 LFZSITURMODMJG-PVGUKEHMSA-N 480.413 6.806 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1cccc2ccccc12 409055611 CNHNBLHFBDONHE-PKAZHMFMSA-N 497.572 6.677 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H](c5ccccc5)C=C[C@@H](c5ccccc5)[C@H]4C3=O)cc2)cc1 409084819 XPRQTGVNGQWMRT-SYQUUIDJSA-N 485.583 7.030 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(Cc4ccccc4)c3C)C2=O)cc1 409099483 SXTIYGOBRQRAOR-BUVRLJJBSA-N 489.597 5.227 0 40 JKAB COc1ccccc1OCCn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 409126480 OMEYTSASKLZNOJ-ONUIUJJFSA-N 484.577 5.965 0 40 JKAB COc1ccccc1OCCn1cc(/C=C2\SC(=O)N(c3ccc(C)cc3)C2=O)c2ccccc21 409134831 OHOPGZMSXCKBCY-ONUIUJJFSA-N 484.577 6.278 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1cccc2ccccc12 409148705 ZXFHAGCEILONDS-WPWMEQJKSA-N 487.621 7.044 0 40 JKAB Cc1ccc(-c2nn(CC(=O)Nc3ccc(I)cc3C(C)C)c(=S)o2)cc1 409165864 AZZICUONQPTEPQ-UHFFFAOYSA-N 493.370 5.548 0 40 JKAB CCOc1cc(CNc2cc(C)ccc2C)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409250819 MZHUCUHGAKTVJB-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1cc2ccccc2o1 409364035 VKMGMBICNURHQO-UHFFFAOYSA-N 466.651 6.297 0 40 JKAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCn3ccnc3C)cc2)CC1 585274105 RLDIRVWYQIEGSJ-MUUNZHRXSA-N 463.622 5.029 0 40 JKAB CC(C)[C@@H]1C[C@H](c2cccc(Cl)c2)CO[C@H]1c1cccc(OCC(=O)NC2CCCC2)c1 585293557 ZIEAWAWTNCHHBD-NOOLENRPSA-N 456.026 6.295 0 40 JKAB CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCC 604381421 RRBISTZDGPMZFF-ACHLGWJNSA-N 462.564 5.858 0 40 JKAB biogenic,in-vitro CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(Cc4ccc(OCC(=O)O)cc4)CC3)C[C@@H]21 2037843722 FYUGUJSENQSLFG-WIOPSUGQSA-N 486.008 5.334 0 40 JKAB Cc1ccc(CN(C(=O)COc2c(Br)cccc2C(=O)O)[C@H](C)c2ccccc2)cc1 2037854332 RAZKNARKBMHJJL-GOSISDBHSA-N 482.374 5.625 0 40 JKAB CC(=O)Nc1cccc(C2=Nc3ccccc3S[C@H](c3cccc(Br)c3)C2)c1 646201 GSWGRMAOXFQVKE-QHCPKHFHSA-N 451.389 6.765 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 652230 SISZDEJDBJIQCP-UHFFFAOYSA-N 465.278 5.784 0 40 JKAB Cc1ccc2c(c1)c1c3n2CCN(C(=O)c2c(-c4c(F)cccc4Cl)noc2C)[C@@H]3CCC1 719299 LWYXBRIFCPXHIO-OAQYLSRUSA-N 463.940 6.239 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 855729 CSZWZDOUKSFDQA-UHFFFAOYSA-N 453.247 6.517 0 40 JKAB COc1cccc(N(C(=O)/C=C/c2ccc(C)o2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1 906370 ULTSSWPUTBURMU-OXVFXORMSA-N 462.546 5.426 0 40 JKAB CCC(=O)N(CC[C@H](c1ccc2c(c1)OCO2)c1ccccc1OC)Cc1ccc(OC)cc1 915667 OBYJPPRJFKLHKC-HSZRJFAPSA-N 461.558 5.393 0 40 JKAB COc1cc(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)ccc1NC(=O)c1cccs1 1264592 VHMOYYLUCSTFBC-VMPITWQZSA-N 477.369 5.976 0 40 JKAB CCOc1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(CC)cc2)c1 1333083 NFAUZKRGCDFSLU-HHHXNRCGSA-N 498.558 5.604 0 40 JKAB CC1(C)Oc2ccc(C(=O)Nc3ccccc3)cc2N(Cc2ccc(Cl)cc2Cl)C1=O 1342403 KNVBGAWKWMTQJU-UHFFFAOYSA-N 455.341 5.950 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](CC)c3nnnn3C3CCCCC3)cc2c1 1374031 YPFZNYPOAGDFSO-RUZDIDTESA-N 474.609 5.329 0 40 JKAB O=C(Nc1ccccc1)c1ccccc1S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 1454444 HRCWQLQQBBVWPN-HXUWFJFHSA-N 481.371 5.126 0 40 JKAB O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2ncnc3sc4c(c23)CCCC4)C1=O 1801816 GFWRUVSJQIIHNC-GOSISDBHSA-N 455.580 5.023 0 40 JKAB CCOc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)cc(Br)cc23)cc1 2079559 ZFECSRJZQFBCRG-UHFFFAOYSA-N 475.386 6.932 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)NCCCCCC(=O)O)c(C)c3cc2c1-c1ccccc1 2116721 PQMRWCWEEYKBCZ-UHFFFAOYSA-N 475.541 5.517 0 40 JKAB biogenic Cc1c(CC(=O)N[C@H](C(=O)O)c2ccccc2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 2117278 NCWFQQVPYDRYAY-SANMLTNESA-N 485.467 5.138 0 40 JKAB biogenic O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)cc1Cl)c1ccc2c(c1)OCCO2 2254590 BWONQCIDVJMLAN-UHFFFAOYSA-N 466.320 6.962 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1 2333825 NZNDDTOXNDLIQD-JCMHNJIXSA-N 470.326 5.646 0 40 JKAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCCC3)c1ccc(Cl)cc1 2335684 NEJKFTCBZIQHKQ-UHFFFAOYSA-N 485.392 5.282 0 40 JKAB CCc1ccc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 2339025 ADTYCNUKYNPXRU-MHZLTWQESA-N 497.591 5.777 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)cc3n2)cc1 2393933 ARGRERGJAMJNJQ-UHFFFAOYSA-N 477.351 6.802 0 40 JKAB Cc1c(OC(=O)CCCCCNC(=O)OCc2ccccc2)ccc2c3c(c(=O)oc12)CCCC3 2395970 KCSIFTWQKCTHFB-UHFFFAOYSA-N 477.557 5.372 0 40 JKAB O=c1c(-c2ccc(Br)cc2)coc2cc(OCc3ccc(Br)cc3)ccc12 2667637 IAWFUJKLSPMXSL-UHFFFAOYSA-N 486.159 6.564 0 40 JKAB biogenic CCc1ccccc1-n1nc(-c2ccc(Br)cc2)c(C)c1-c1ccc(Br)cc1 2733431 NASWSHOVCFCXDH-UHFFFAOYSA-N 496.246 7.602 0 40 JKAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccccc4Cc4ccccc4)c3n2)cc1 2770359 CFCYOKOAMOPRFY-UHFFFAOYSA-N 484.506 6.186 0 40 JKAB O=C(NC(=S)Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 3215451 VQYCIFQFWDXLQN-UHFFFAOYSA-N 495.377 5.568 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)Nc1ccccc1 3253190 HBNZTKDCJYXNDW-UHFFFAOYSA-N 461.315 5.460 0 40 JKAB O=C(OCCOc1ccc(Br)cc1)c1ccccc1OCc1ccc(Cl)cc1 3263020 LFUIVBHMRYGNST-UHFFFAOYSA-N 461.739 5.917 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc[nH]3)nnc2-c2ccc(Br)cc2)cc1 3287888 NDDSZMTVHDSTRO-UHFFFAOYSA-N 483.391 5.399 0 40 JKAB O=C(OCc1ccc(Cl)cc1Cl)c1cc(-c2ccc(Br)cc2)nc2ccccc12 3318706 DURGOTFZSNLOPC-UHFFFAOYSA-N 487.180 7.328 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nnc2-c2c[nH]c3ccccc23)c1 3378980 VPRYLMJOIDZINU-UHFFFAOYSA-N 495.564 5.030 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)C(Nc3cccc(OC)c3)=C(Sc3ccc(C)cc3)C2=O)cc1 3953705 ZRHICFAUNRSNCX-UHFFFAOYSA-N 488.565 5.170 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)cc1Cl 4089131 MPBBLGYDDMNSMS-UHFFFAOYSA-N 469.975 5.458 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O 4176443 HDRRYXIUQYFKBV-YYLWDLIKSA-N 458.355 5.146 0 40 JKAB Cc1ccc(NC(=O)OCCN(CCOC(=O)Nc2ccc(C)cc2)c2cccc(C)c2)cc1 4823466 MPKRCQIKBPODIC-UHFFFAOYSA-N 461.562 5.916 0 40 JKAB CCc1ccc(CSc2nc(-c3ccc(OC)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 8589164 JFIILNNTZMXCMG-UHFFFAOYSA-N 485.609 5.899 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 8750012 XCQJFONFHAIQHX-UHFFFAOYSA-N 478.017 5.700 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1sc2sccc2c1Cl 8766981 UNCDNOFKAJIMAG-UHFFFAOYSA-N 485.052 5.442 0 40 JKAB CC1(C)CC(=O)C2(Cc3ccc(Br)cc3N3CC[C@@H](Cc4ccccc4)C[C@@H]32)C(=O)C1 8773763 GLRAOORMWGXIJK-WMZHIEFXSA-N 480.446 5.778 0 40 JKAB Cc1ccc([C@@H]2CN3C(=O)CN(Cc4ccccc4Cl)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789079 UUHGACYTPMYDOY-ZTOMLWHTSA-N 483.999 5.361 0 40 JKAB biogenic CCc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)cc1 8828239 FACVEKSACCBAIF-HSZRJFAPSA-N 480.612 5.561 0 40 JKAB CCCc1oc2cc(C)c(NS(=O)(=O)c3ccc(Br)cc3)cc2c1C(=O)OCC 8870306 PAQYJVPRTWDEML-UHFFFAOYSA-N 480.380 5.434 0 40 JKAB Cc1cc2oc(C)c(C(=O)OC(C)C)c2cc1NS(=O)(=O)c1ccc(Br)cc1 8870307 BBQMCGPEFABCIR-UHFFFAOYSA-N 466.353 5.178 0 40 JKAB C[C@H](NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1Cl 8879454 RJFGCBMIQVALQN-AWYKWWOESA-N 483.077 6.008 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(Cl)cc1Cl 8986657 SPHOINBIFIOMHR-UHFFFAOYSA-N 488.802 5.862 0 40 JKAB CCN(CC)Cc1nc(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c2c(C)c(C)sc2n1 9050094 FZGZAADDAUTJIQ-UHFFFAOYSA-N 458.653 5.272 0 40 JKAB COc1cc([C@@H]2N(Cc3ccccc3)c3ccccc3-c3nc4ccccc4n32)cc(OC)c1OC 9088065 DLVQTIYHZKKUTH-SSEXGKCCSA-N 477.564 6.296 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1 9158150 SLURXALAJBSMMS-AREMUKBSSA-N 468.553 6.124 0 40 JKAB COc1ccc(Cc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)cc1 9158947 VNGOSBZASYLEEU-AREMUKBSSA-N 470.532 6.163 0 40 JKAB Cc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C(C)C)cc3s2)o1 9187592 FNJIBSZQRFOARX-JOCHJYFZSA-N 456.523 6.177 0 40 JKAB Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1ccc(Br)cc1 9261318 YYZRGTWIWSUHBG-UHFFFAOYSA-N 472.408 5.010 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2cn(Cc3cccc(C)c3)c3ccccc23)cc1 9391732 SZWYINMHLODPAH-UHFFFAOYSA-N 458.583 5.906 0 40 JKAB Clc1ccc(-n2c(SCc3cn4ccsc4n3)nnc2-c2ccncc2)cc1Cl 9403812 QIVJHIDRTRERMV-UHFFFAOYSA-N 459.387 5.638 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)N1CCN(c2ccc(O)cc2)CC1 9471057 SXTFDNFGVIFVIP-UHFFFAOYSA-N 471.582 5.155 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C 9492345 IWNRPCGSBICIFB-DNVCBOLYSA-N 472.014 5.484 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 9556562 OZGCDAGNNVZLEM-HSZRJFAPSA-N 490.581 5.804 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N(C)[C@@]3(c4ccccc4Cl)CCCCC3=O)o2)c1 9585375 YPIJRKLUWPBINT-XMMPIXPASA-N 469.994 5.288 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1cccs1 9614467 QAZADBFJDWOUJH-NRFANRHFSA-N 476.779 5.171 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ncc(Cl)c(Cl)c2Cl)cs1 9643868 QTOCBGQAJYATCY-UHFFFAOYSA-N 470.765 5.345 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nnc1-c1cccs1 9666305 WNTGMUQLKPWKLJ-INIZCTEOSA-N 462.600 5.074 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(CC)cc2)cc1 9679422 RVOYICRSUSJEDQ-NDEPHWFRSA-N 495.579 5.964 0 40 JKAB COc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2cc(C)ccc2C)c2ccccc21 9775772 SSXAWCNMKXMMGX-UHFFFAOYSA-N 487.625 5.428 0 40 JKAB Cc1ccc(Cl)c(NC(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)c1Cl 9875247 KDFNKWGTXMTCCD-UHFFFAOYSA-N 476.433 5.209 0 40 JKAB COc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(C)cc(Cl)cc3s2)cc1OC 10020887 DUKKAFMWZQIVIS-UHFFFAOYSA-N 453.951 5.517 0 40 JKAB C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(C(C)(C)C)cc1 10111769 SCVLISXUOTUMAI-MMTVBGGISA-N 472.654 6.249 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccccc3Cl)cc2C)cc1 10365524 CSKPQJGVRNGCMD-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)O[C@H](C)c3nc4ccccc4c(=O)[nH]3)cc12 11070878 HIKBCBCFAUOAGM-CQSZACIVSA-N 478.961 5.262 0 40 JKAB CC(C)c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 12192743 HNSHWRRZNIZJQU-ILBGXUMGSA-N 481.821 7.468 0 40 JKAB COc1ccc(CCN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1OC 12478288 DVJZNTMRSPYLMJ-HHHXNRCGSA-N 490.600 5.172 0 40 JKAB O=C(CSc1nncn1-c1cccc(Cl)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 12553140 SFTMCYAZSMSTCI-HNNXBMFYSA-N 470.023 5.029 0 40 JKAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 12564008 DZMYGAUNAPHNAK-HSZRJFAPSA-N 481.474 5.551 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](c1ccc(OC)cc1)C1CC1 12660291 IYDNDHPDBKEZBK-JWEXMCFCSA-N 497.720 6.696 0 40 JKAB biogenic CCOc1ccc(C2=Nc3ccc(Br)cc3C(c3ccc(OC)c(OC)c3)=NN2)cc1 12707582 XSTHHXUSAWEFKF-UHFFFAOYSA-N 480.362 5.299 0 40 JKAB CC(C)CC(=O)Nc1ccccc1-c1nnc(-c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)o1 12741203 MVRDETSOUUIDPW-UHFFFAOYSA-N 479.544 5.090 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC[C@H](c3nnc4ccccn34)C2)cc1C 12785504 SOWPVGSVJWCBFN-QHCPKHFHSA-N 476.584 5.219 0 40 JKAB C[C@@H]1[C@H](c2ccccc2Oc2cccc(C(F)(F)F)c2)c2cc3c(cc2O[C@]1(C)O)OCO3 12857472 MBCSENMNAYNPJH-OGUJYRPASA-N 458.432 6.095 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 12885852 GFMPAQPOMNOIJD-UHFFFAOYSA-N 467.613 5.557 0 40 JKAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 12924609 FHUQGPGNEYFRCJ-UHFFFAOYSA-N 481.268 5.439 0 40 JKAB O=c1c2c3c(sc2nc(SCc2nnsc2Cl)n1Cc1ccccc1)CCCC3 12984454 GOKDRLDJVYAUHA-UHFFFAOYSA-N 461.037 5.182 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(C(=O)c1ccco1)c1cccc(C(F)(F)F)c1 13025716 VGINYOIHMNKPJR-JOCHJYFZSA-N 474.454 5.884 0 40 JKAB CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CSc1ncc(C(F)(F)F)cc1Cl 13031363 OOCSIQUHAIMKFK-AWEZNQCLSA-N 487.975 5.729 0 40 JKAB COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)c(OC)c1 13039767 CMPFKFSVKUEPID-MRXNPFEDSA-N 497.544 5.002 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1c(C)cccc1C 13059001 GUCILCARFYVAJF-UHFFFAOYSA-N 454.526 5.735 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1ccccc1-c1ccccc1 13114633 AYLGCFPYEAYHLP-OAHLLOKOSA-N 479.403 6.021 0 40 JKAB Cc1ccc2cccc(OC(=O)c3cc(S(=O)(=O)N(C)c4ccc(F)cc4)ccc3Cl)c2n1 13114774 GATRBGNRHXCFNL-UHFFFAOYSA-N 484.936 5.380 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)S(=O)(=O)c3ccccc3Cl)cc2c1 13499210 OQPLDGTXWRWRLJ-UHFFFAOYSA-N 481.017 5.443 0 40 JKAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 13563907 DLVRZMCNJPGLGY-DRUBFKJYSA-N 463.347 5.156 0 40 JKAB Cc1ccc(CCCNC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 13670027 CGJRHQLOJZGMRZ-UHFFFAOYSA-N 485.049 5.210 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1oc2ccccc2c1Cl 13954770 MMFFUPYFRJPTID-UHFFFAOYSA-N 482.348 6.675 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3ccc4c(C)cc(=O)oc4c3)c3cnn(C(C)C)c3n2)c(C)o1 14199021 UZYQDEVZGGFKIH-UHFFFAOYSA-N 456.502 5.556 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 14252147 VDVMPSRWJUQXJP-SFHVURJKSA-N 480.636 5.495 0 40 JKAB COc1ccc(Br)cc1-c1nc(COc2ccc3c(C)cc(=O)oc3c2)cs1 14676973 ZJGQFRXFFTXSFL-UHFFFAOYSA-N 458.333 5.575 0 40 JKAB O=C(CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 15018898 ADOGEARRVPIDEO-UHFFFAOYSA-N 470.510 5.140 0 40 JKAB COc1ccc(OC)c(NC(=O)c2cc(Br)c(OCc3ccccc3)c(OC)c2)c1 15082609 ILZHKSYPAWBQJK-UHFFFAOYSA-N 472.335 5.306 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)c1 16349366 QRBGOXLMLCHANW-FMCGGJTJSA-N 484.404 7.117 0 40 JKAB CCOc1cc(CNCc2ccccc2Cl)cc(Cl)c1OCc1ccccc1Cl 16688701 XNVXWLZNIWVDHK-UHFFFAOYSA-N 450.793 6.914 0 40 JKAB Cc1cccn(C(=O)c2cc(Cl)ccc2Cl)/c1=N/C(=O)c1cc(Cl)ccc1Cl 17143376 QDHLOSDTDSHMDD-XIEYBQDHSA-N 454.140 5.840 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1)c1ccccc1 20023921 SGMYUAVUMJOQBL-INIZCTEOSA-N 494.510 5.455 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 20061161 NYHRPQBUCVHWHP-LFYBBSHMSA-N 491.396 5.763 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 20111540 SGONACAGFRIAGT-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB Nc1cc(NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1N1CCOCC1 20154173 BKPJCPJPBQSHJS-RMKNXTFCSA-N 458.345 5.324 0 40 JKAB CCSc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 20456709 VPORSJLNFROHEB-UHFFFAOYSA-N 487.474 5.286 0 40 JKAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1 20569856 APTBZZMYOVBDKB-HDICACEKSA-N 453.633 5.600 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)COc2cc(C)c(Cl)c(C)c2)cc1 22534669 SNMKCUDGXVVHHJ-UHFFFAOYSA-N 452.938 5.141 0 40 JKAB COc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(-c3ccc(OC)cc3)c2Br)cc1 22741245 MQZUNKFSYPRWAL-UHFFFAOYSA-N 483.793 6.699 0 40 JKAB O=C(c1ccccc1)[C@H](C(=O)N(CCc1ccccc1)Cc1ccccc1)n1cc(Cl)ccc1=O 23336429 LRKUTWUNTKKZKA-HHHXNRCGSA-N 484.983 5.197 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl 24842387 HIKKJKYFFQWOKL-UHFFFAOYSA-N 485.389 5.664 0 40 JKAB CCOC(=O)c1c(/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(C)cc2)sc2c1CCCC2 27520235 YEGWFUPKWIZGSF-BXVZCJGGSA-N 486.593 6.343 0 40 JKAB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(OC(F)F)c(OC)c3)C[C@@H]12 28296394 ULSPOSXGPGSKTJ-ASMOQEFWSA-N 468.540 6.424 0 40 JKAB CCn1c(C)c(C(C)=O)c2cc(OC[C@@H](O)CN(C3CCCCC3)C3CCCCC3)ccc21 28296551 ASDJHOZCHWCGMV-DEOSSOPVSA-N 454.655 5.879 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1cc(O)nc(SCC(=O)Nc2ccc(F)c(F)c2)n1 33170097 IZVSRXLZUHCDIP-UHFFFAOYSA-N 470.526 5.290 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1 33473830 AKUGCTZBRHVWFP-INIZCTEOSA-N 482.005 5.896 0 40 JKAB COc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Cl)c1OCc1cccc(F)c1 34851537 DAFXRNUOVPXPME-UHFFFAOYSA-N 485.024 5.560 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4ccn(Cc5cccc(F)c5)n4)c23)cc1 36619209 NBXONYZWHRLOSK-UHFFFAOYSA-N 483.503 5.412 0 40 JKAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 38772258 AIAGIBPJBSJNBP-OAQYLSRUSA-N 466.603 5.436 0 40 JKAB O=S(=O)(c1ccc(Cl)nc1)N(Cc1csc(C2CCCCC2)n1)Cc1ccco1 48313034 ZPMOTRYFQJAUKJ-UHFFFAOYSA-N 452.001 5.223 0 40 JKAB CCOC(=O)CN1[C@@H](c2ccc(F)cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 53098933 FPQZZXHRAVDBNB-RPWUZVMVSA-N 469.354 5.667 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 57315835 MTVCJZQUTPNHFU-UHFFFAOYSA-N 464.993 6.686 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccccc3Cl)nc3ccsc3c2=O)c1 57488169 DFVPWNPDDPOGBK-UHFFFAOYSA-N 470.019 5.126 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nc3ccsc3c2=O)ccc1F 67217813 MRFHYVSEPDHJGG-UHFFFAOYSA-N 482.587 5.235 0 40 JKAB Cc1noc(-c2ccccc2)c1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)ncc2C1 96125833 MNLKEFOCXGTZRN-UHFFFAOYSA-N 450.464 5.684 0 40 JKAB O=C([C@@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1c2ccccc2CCc2ccccc21 100115698 MZUINXNGBDABOZ-PNIUZAESSA-N 478.592 5.236 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(CC(=O)Nc3ccc(F)cc3)[C@H](c3ccc(F)cc3)C2=C(O)C1 100141928 ABEYBFBFCPSQLC-MUUNZHRXSA-N 487.550 6.869 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc(NC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)cc2)C1 100280563 GYERAPHNMJDEPR-TVCBXBRYSA-N 466.670 6.552 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1 100474170 RVVSXHPGCZPBHG-XRHLQHRESA-N 456.546 6.582 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=O)N(c4ccc(C)c(C)c4)[C@@]2(C)Oc2ccccc23)c(C)c1 101353310 IDGMGTRRTZQRPD-QQNWGBJXSA-N 455.558 5.555 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@H](C)[C@@H]4C[C@H]5CC[C@H]4C5)c3n2)s1 102649207 RLIMDWLWISTTIC-HOSILWTGSA-N 462.541 5.594 0 40 JKAB COc1ccc(-c2csc(C3=C(O)CN(c4cccc(I)c4)C3=N)n2)cc1 102717205 GMVRUVULVSLSFI-UHFFFAOYSA-N 489.338 5.190 0 40 JKAB Cc1ccc([C@@H](CCNC(=O)C[C@@H](c2ccccc2)[C@H]2CCOCC2(C)C)c2ccco2)cc1 102810302 DYVFNSJWOYKOKU-KWXIBIRDSA-N 459.630 6.463 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl)c(C)c1 104241672 UCLGFUBTHKBLNU-NXPNQGMMSA-N 492.013 5.404 0 40 JKAB O=C(COC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)Nc1ccc(Cl)cc1C(F)(F)F 104599208 BSRXGHGOEBESSR-IMWZJCIKSA-N 491.937 6.379 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 106521243 AVKFGTIAJQZUGC-SUFGBKCLSA-N 474.626 5.709 0 40 JKAB C[C@H](NC(=O)c1cccc(Cl)c1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 107784732 SRLFEQMAGVTXIB-SBUREZEXSA-N 458.002 5.222 0 40 JKAB CCOC(=O)[C@@H]1CC[C@]2(C)[C@H]3CC(=O)[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCC(=O)OC)[C@@H]3CC[C@@H]2C1 118929206 SZSXCMIZILMGEE-DISNMBHZSA-N 460.655 5.593 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)c(Cl)c2)cc1 222672073 AJMWURWGYBXAFE-UHFFFAOYSA-N 484.990 5.220 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 222789411 CARHPVDTGRKORW-QFIPXVFZSA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 223260872 AJSGRIBPYGOLLQ-RBJSKKJNSA-N 488.697 5.783 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccccc1 223319825 CSTKASMGWOTHFW-VWLOTQADSA-N 481.061 5.598 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1 223403936 RSVSEAWNXPOTEO-VAVYLYDRSA-N 486.656 5.545 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 223414617 CTEQSBFWZXFEGW-JWQCQUIFSA-N 475.017 5.707 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223447918 QXIKKAMVOXVPTE-HXUWFJFHSA-N 453.385 5.397 0 40 JKAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223459874 OGKABMDWGDBDGC-MHZLTWQESA-N 497.010 5.790 0 40 JKAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 223517552 MJKFUTVLLJTUBD-SFHVURJKSA-N 481.489 5.603 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)ccc2C)cc1C 223949062 BJWVCKOWZXYYKS-UHFFFAOYSA-N 494.657 5.519 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 224010780 HWYBZVLOYBOEJI-SANMLTNESA-N 479.020 5.194 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 224048831 CSTHDZMALGGUBQ-IBGZPJMESA-N 451.010 5.758 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1c1ccccc1 224182641 YLFPWBFSGZDIQS-GOTSBHOMSA-N 466.393 6.826 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)c1 224294167 GYWDRFVGGCOBAW-DQEYMECFSA-N 459.018 6.320 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)c1 224321741 JMMIFSKMRDUUEO-FTJBHMTQSA-N 482.609 5.453 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 224353333 HUTYPICTCQLLHF-VSGBNLITSA-N 466.654 6.537 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 224410809 NEWWVKCSYFKYIH-HSZRJFAPSA-N 493.500 6.342 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 224440305 BWDNSZQKXYHODK-HXUWFJFHSA-N 487.880 6.073 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 224449350 HGHAYQHPRGAFHE-QFIPXVFZSA-N 465.396 5.541 0 40 JKAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccc(Cl)c(C)c1 224546955 SVRXDWHAEPJQIW-UHFFFAOYSA-N 479.020 5.584 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 224585320 ZQQPARCKRBLTBM-VWLOTQADSA-N 497.466 6.091 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 224809228 WQJMITXOQOHLLO-NRFANRHFSA-N 487.830 5.908 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 224837086 SFHVYSPLUWZMSM-QHCPKHFHSA-N 495.516 6.196 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCCC1 224846742 BFFQEDXBGKBHBN-FQEVSTJZSA-N 454.586 5.194 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 224911763 ANODEBOYJOXMQM-QHCPKHFHSA-N 477.070 5.410 0 40 JKAB COc1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)cc1Cl 224944117 RWVJQUBHLLLORM-UHFFFAOYSA-N 483.749 6.685 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)cc1Cl 224952137 BHUMBWLMHNCKDL-PKTZIBPZSA-N 453.011 5.674 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Br)c(C)c1 225078387 WUNMAKRLDWXNQN-PMACEKPBSA-N 489.454 5.085 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225126167 AUGORTYLLWIPFF-MUUNZHRXSA-N 488.603 5.076 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1C 225166738 DZNYBWKWANBACK-RRPNLBNLSA-N 497.624 5.412 0 40 JKAB COc1cccc([C@H](CC(=O)O)NC(=S)Nc2cccnc2Sc2ccc(Cl)cc2)c1 225222875 LRTPPIHUESLXOX-IBGZPJMESA-N 474.007 5.397 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225267306 RAJYHSFMWCBIOH-RBUKOAKNSA-N 491.503 6.556 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(F)cc1 225312730 SGAZAWQMKRVFKO-MHZLTWQESA-N 476.592 5.069 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1C1CCCC1 225341789 UBDUPRZPXMXTRM-KAYWLYCHSA-N 474.674 6.579 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)cc1 225349978 CGVOIYJVZFZCPT-IZZNHLLZSA-N 460.647 6.353 0 40 JKAB CCOc1ccc(CCCNC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 225402398 SZFBIVULJUEVSA-UHFFFAOYSA-N 494.657 5.031 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225520406 NYCBDKBAGFOJFD-VWLOTQADSA-N 481.061 5.598 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1)Nc1ccccc1F 225609604 JWWOQKXPLJTYCQ-JWQCQUIFSA-N 477.609 5.139 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 225613127 ZXDWABMMEUAXDO-CYBMUJFWSA-N 459.776 5.270 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)c1 225630293 RXPKKRKCNYSDFT-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 225720757 SFAPHKIUQTUBEY-WZONZLPQSA-N 495.516 6.257 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CCO)Cc3ccccc3)ccc2O1 257202216 AKYJZUQZLNVWIX-MUUNZHRXSA-N 464.005 5.230 0 40 JKAB CCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1[C@H]1C[C@@H](NC(C)=O)C[C@@H](c2ccccc2)O1 257219040 DFJIMDKZLQJDRB-SAAIGDAKSA-N 473.569 5.938 0 40 JKAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4)o3)C2)ccn1 257236681 HDEYNQSZHIYGJJ-DEOSSOPVSA-N 467.569 5.280 0 40 JKAB CN1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1cc(-c3cccc(F)c3)no1)[C@@H]2Cc1ccccc1 257265946 MAZLSXPVQGELJX-MHLZDKADSA-N 459.565 5.179 0 40 JKAB Cc1cc(Nc2cc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(C3CC3)n2)[nH]n1 257283450 OYJWTYKCLGUVAH-UHFFFAOYSA-N 468.964 5.017 0 40 JKAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)N(c2ccccc2)c2ccccc2)cc1 257320668 VXWNUISCJZSGHN-MJLPRTPSSA-N 470.613 5.728 0 40 JKAB COc1ccc([C@H]2CCCN2c2ncc(C(=O)O)c(COc3cc(C)c(Cl)c(C)c3)n2)cc1 257342271 ZNWLEXQEZVNZES-JOCHJYFZSA-N 467.953 5.374 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 260710186 DLZQBADDBBMNJW-ROUUACIJSA-N 473.090 5.089 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2cc(C)cc(C)c2)cc1 260943034 SWJVPHPYSZFJFZ-XMMPIXPASA-N 478.658 5.610 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 408545728 NHWXSMBBRAUPMI-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 408546834 WJHCVMPKACMCMY-QFIPXVFZSA-N 461.370 5.291 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc2c1CC[C@@H](C(C)(C)C)C2 408599953 PKWWKXFUEOCKAI-CQSZACIVSA-N 488.700 6.416 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@@H](C)CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 408603599 BVTCTQHKPPNNAI-VWLOTQADSA-N 492.685 5.249 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccc(C)c(Cl)c2)cc1 408617202 IQPTYEOFNUWWJB-UHFFFAOYSA-N 487.065 5.237 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 408618957 HCBPHGIVWUPDMA-SFHVURJKSA-N 491.440 5.326 0 40 JKAB CCc1nnc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)O)o1 408630537 BFEMAHGMBRLUMS-NVMNQCDNSA-N 481.357 5.744 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OC(C)C)c4ccccc34)C(=O)O)o2)c1 408635062 YKUBRKLVGNRZLX-QRVIBDJDSA-N 492.553 5.912 0 40 JKAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)CCCC1=O)c1ccc(Cl)cc1Cl 408640175 AOPAMKABPGGVCY-UHFFFAOYSA-N 488.154 5.079 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408643930 SAPYMGIKSRRDRH-JTQLQIEISA-N 476.585 5.709 0 40 JKAB CC[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2C(=O)c2ccccc2)C1)C(=O)c1ccccc1 408646389 IUGXQVDFMOFFOK-GBXCKJPGSA-N 489.955 5.129 0 40 JKAB Cc1cc(Br)ccc1NC(=O)COC(=O)CCCC(=O)Nc1cccc2ccccc12 408647095 RVSBCEQJZWSYNN-UHFFFAOYSA-N 483.362 5.201 0 40 JKAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)cc1 408648327 XWAOWWBGTLMMLL-QGZVFWFLSA-N 495.373 5.632 0 40 JKAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(C(=O)N4CCCCCC4)cc3)c2c1 408683965 NWHFOYLULWPECH-UHFFFAOYSA-N 463.581 6.479 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N(C)Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1 408714718 WGWFHHKWLDCPPS-CQSZACIVSA-N 462.377 5.767 0 40 JKAB O=C1S/C(=C\c2cccc(OCc3ccccc3Cl)c2)C(=O)N1c1ccc(Cl)c(Cl)c1 408726296 LHAPUMROBQSLLZ-NHDPSOOVSA-N 490.795 7.467 0 40 JKAB CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1 408734995 ILHCGUHTNMNGSC-UHFFFAOYSA-N 480.568 5.771 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1 408803187 MFIBXWPEARUMSD-UHFFFAOYSA-N 460.362 6.333 0 40 JKAB COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O 408873856 WHEUGAAEEADUAE-PXNMLYILSA-N 470.856 5.042 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 408918811 PHFGAUWEKKKRQV-YQORSWRPSA-N 453.847 5.453 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 408923832 HAVFWDLHVGEKHW-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C(C(F)(F)C(F)(F)F)C[C@]2(O)C(C)(C)C)c1 408947148 ANUPFXBUEBRZQP-IBGZPJMESA-N 450.448 5.018 0 40 JKAB COc1ccc(N(C)C(=S)Nc2ccc3nc(-c4ccc[nH]4)c(-c4ccc[nH]4)nc3c2)cc1 408975658 BUJDSAVVPKDRDI-UHFFFAOYSA-N 454.559 5.462 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(OCC)c2)C1=O 409013257 TVUQGNHTYPUSLH-PCXKXAPESA-N 489.977 5.306 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3cn(Cc4cccc(F)c4)c4ccccc34)C2=O)cc1 409041385 VFZIWUBATZIUTQ-QQXSKIMKSA-N 486.568 6.252 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)cc1 409083182 UWFZUMDVPWAILF-QQPIMWAISA-N 489.615 6.516 0 40 JKAB CCCc1sc2nc(SCc3ccc(Br)cc3)n(-c3cccc(C)c3)c(=O)c2c1C 409113605 HTMJLEZTHQMJGY-UHFFFAOYSA-N 499.499 7.071 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(OCC)cc3)n(-c3ccccc3)c(=O)c2c1C 409122082 XCILXOOOWQRAHM-UHFFFAOYSA-N 493.654 5.838 0 40 JKAB CCOc1c(Br)cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 409149710 OKCRFTMUKHJBHB-KRWDZBQOSA-N 484.799 5.317 0 40 JKAB O=C(OCc1ccc(Cl)c(Cl)c1)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1 409179499 PESXQDNLXGVYFX-UHFFFAOYSA-N 461.344 7.248 0 40 JKAB CCOc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)ccc1OCc1ccc(Cl)cc1Cl 409193812 MTQGGHBYBLTWCH-OCKHKDLRSA-N 480.373 5.615 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409267142 SYORSGHFDTYKHS-FFCWNIBLSA-N 463.408 7.542 0 40 JKAB CC(C)N1Cc2ccccc2CC2(CCN(C(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)CC2)C1=O 585105805 OUCAXTZYNBUJAV-ZEQRLZLVSA-N 451.010 5.046 0 40 JKAB CC(C)CCN1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)CCN(C)c1ccc(F)cc1)C2 643567371 DMIQQYBSTHJBTB-SXOMAYOGSA-N 480.672 5.376 0 40 JKAB COc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570361 BGEUSFNTPRQWRY-UHFFFAOYSA-N 476.661 5.435 0 40 JKAB COC(=O)c1ccc(NC(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CCCC3)cc1 644095 RYBHTCFNYPSWOJ-UHFFFAOYSA-N 452.507 5.057 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2cccnc2)cc1 873215 QSPZSYLHNLYXNF-UHFFFAOYSA-N 451.555 5.522 0 40 JKAB O=C(CSc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1)NCc1ccccc1 916445 BOLUAUFZBWVVTD-UHFFFAOYSA-N 494.620 5.467 0 40 JKAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccccc3C)n2-c2ccccc2)n1 925092 OYHXFSCQRDHSQU-UHFFFAOYSA-N 476.631 5.006 0 40 JKAB O=C(CCc1ccccc1)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1cccs1 1339809 ZTYZCWZUKDDZIM-UHFFFAOYSA-N 463.628 5.087 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccccc2C)N(C(=O)Cc2cccs2)c2cccnc2)cc1 1354039 QUJFCGINUUJFOV-HHHXNRCGSA-N 485.609 5.094 0 40 JKAB COc1ccc(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 1364931 IVJVPEIZAWRPHR-SANMLTNESA-N 480.605 5.662 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)OC(c1ccccc1)c1ccccc1 1703560 LLXMJHSDRLPXJB-UHFFFAOYSA-N 464.587 5.636 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCCOc1cc(Cl)ccc1Cl 1784685 JHTPVZZATDCJBM-UHFFFAOYSA-N 487.814 7.273 0 40 JKAB CCOc1ccc(NC2=C(Sc3ccc(Cl)cc3)C(=O)N(c3ccc(Cl)cc3C)C2=O)cc1 1810715 SRXYSVZEBJCFST-UHFFFAOYSA-N 499.419 6.690 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)c(C)c1 1850024 XUBYIARTZYPASJ-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(OC(C)C)c4)c3)nc2c1 1861023 HOFWRYAEVVCCTP-QGZVFWFLSA-N 462.977 7.701 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2CC)cc1Cl 1861097 CXXKXTBTFLTXRO-UHFFFAOYSA-N 488.778 5.033 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Br)c3ccccc23)c(Cl)c1)c1ccc2c(c1)OCO2 2060760 MLDCXIZZMZTGBJ-UHFFFAOYSA-N 496.744 7.029 0 40 JKAB Cc1ccc(N(Cc2ccc(Br)cc2)C(=O)COc2ccc(Cl)cc2Cl)cc1 2066869 CQSRBQHFBBAVPH-UHFFFAOYSA-N 479.201 6.677 0 40 JKAB CCCCc1ccc(NC2=C[C@H](c3ccc(OC)cc3)N(c3ccc(CCCC)cc3)C2=O)cc1 2070605 WYTXOBUAYHASSO-SSEXGKCCSA-N 468.641 7.464 0 40 JKAB CCCC(=O)N(c1ccc(Cl)c(Cl)c1)c1nc(-c2ccc(OCC)cc2)c(CCC)s1 2170771 INCWYROOMDUVOQ-UHFFFAOYSA-N 477.457 7.933 0 40 JKAB COc1ccc(CCn2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1OC 2257706 GVIPDMXRUTWEPV-UHFFFAOYSA-N 489.373 5.669 0 40 JKAB Clc1cccc(-c2nc(-c3ccc(Br)s3)[nH]c2-c2ccccc2)c1Cl 2312002 UCUJVXKWEJXVNO-UHFFFAOYSA-N 450.188 7.542 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1 2359557 XCCCEEHGLGYUDZ-UHFFFAOYSA-N 495.004 5.629 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12 2418076 GPYXWFJITAHFEX-QGZVFWFLSA-N 453.521 5.046 0 40 JKAB CCOC(=O)c1c(SCc2ccc(F)cc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 2585223 HBKPKQCOSDJVBZ-UHFFFAOYSA-N 492.597 5.966 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C(C)(C)C)cc3)nnc2-c2cccc(C)c2)cc1 2651122 MVIQBNCMTBUXGJ-OAQYLSRUSA-N 484.669 6.968 0 40 JKAB O=C(Nc1ccccc1I)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2652496 HEARVDLJMBWRLJ-UHFFFAOYSA-N 459.127 5.581 0 40 JKAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C(C)C)cc1)cn2Cc1ccc(Cl)cc1 2694406 LMDCXZKTJDMMHL-UHFFFAOYSA-N 482.001 5.668 0 40 JKAB CCCCCOc1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCCCCC)nc2O1 2742902 ZRUNCZMKRXCFSH-DEOSSOPVSA-N 464.635 6.893 0 40 JKAB O=C(Nc1ccc(Br)cc1Br)C1c2ccccc2Oc2ccccc21 2749716 ZYATYEQQECZWNK-UHFFFAOYSA-N 459.137 6.088 0 40 JKAB Cc1onc(-c2ccccc2)c1C(=O)NC1CCC(NC(=O)c2c(-c3ccccc3)noc2C)CC1 2757069 LVTAAAMODHCSAH-UHFFFAOYSA-N 484.556 5.084 0 40 JKAB CCCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)c1ccc(Br)s1 2758933 UDTCPCYDQZHLJM-UHFFFAOYSA-N 492.460 7.182 0 40 JKAB CCN(CC)CCCn1c(S)nnc1-c1ccc(COc2ccc(Cl)cc2Cl)cc1 2793569 WPIGCCXHWMYPBN-UHFFFAOYSA-N 465.450 5.852 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cccc(C(F)(F)F)c1 2798666 HARSFJPGLNQHLJ-LBPRGKRZSA-N 471.426 6.301 0 40 JKAB COc1ccc2c(c1)[C@H]1NC(=S)N(c3cccc(C)c3)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1 2962708 LVSOIKRIWYDGNS-ZEVJAHDQSA-N 494.016 5.456 0 40 JKAB O=C1CS[C@H](c2nn(-c3ccccc3)cc2-c2cc3ccccc3oc2=O)N1Cc1ccccc1 3170457 PTPQOJLPYSEGTJ-HHHXNRCGSA-N 479.561 5.420 0 40 JKAB Cc1ccc(N[P@@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3cccs3)N2C)cc1Cl 3199051 CGXRFCXKCWKMKR-HKBQPEDESA-N 481.949 6.158 0 40 JKAB CCN(CC)c1ccc(NC(=O)Cn2c3[n+](c4ccc(C(F)(F)F)cc42)CCCCC3)cc1 3262861 KAPJLYGXPRZCFT-UHFFFAOYSA-O 459.536 5.159 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)OCC(=O)c3ccccc3Cl)c2)c1 3266839 AXEPXFVASVIKCD-UHFFFAOYSA-N 478.353 5.142 0 40 JKAB O=C(O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1ccc2c(c1)OCCO2 3267276 JEDZJBUAUMODSD-NRFANRHFSA-N 457.404 5.013 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)n(-c3ccccc3)c(=O)c2c1C 3267381 UTUXCFUKQGOEHO-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)c1ccccc1 3268871 IXPVCSJULIIQMM-NDEPHWFRSA-N 480.564 5.967 0 40 JKAB O=C(CCC(=O)c1ccc(Cl)cc1)O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 3316491 VZAXVJSQGKEJOZ-HSZRJFAPSA-N 490.770 6.533 0 40 JKAB Cc1nn(-c2ccccc2C(F)(F)F)c2nc(-c3ccccc3)cc(C(=O)N3CCC[C@@H](C)C3)c12 3357881 LGGYSCRGBCPPTL-QGZVFWFLSA-N 478.518 6.287 0 40 JKAB O=C(CSc1cn(Cc2ccccc2Cl)c2ccccc12)Nc1nc2ccccc2s1 3582068 FHEBUAWUZRWXOC-UHFFFAOYSA-N 464.015 6.684 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccccc2Cl)c2ccc3oc(=O)sc3c2)cc1 3654156 BBJMMPZDYBQDTP-UHFFFAOYSA-N 473.959 5.106 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1F 3865085 BTMZUQIPLOYBMO-SRRFCMRJSA-N 482.617 7.965 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=S)Nc3ccccc3)sc3c2CCCC3)cc1 4062382 NSVQUPYSNGIZIK-UHFFFAOYSA-N 451.617 6.087 0 40 JKAB O=C(/C=C/c1ccccc1)N(CCN(C(=O)/C=C/c1ccccc1)c1ccccc1)c1ccccc1 4178206 XGLRFLRVCHYAGE-MBALSZOMSA-N 472.588 6.480 0 40 JKAB CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 6878251 BPKNHZSLGKZLKJ-UHFFFAOYSA-N 461.566 5.506 0 40 JKAB Cc1ccc(S(=O)(=O)N=S=C(Sc2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)cc1 8383819 VZRIOSOGGKPSGS-UHFFFAOYSA-N 483.724 6.771 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2ccc(Cl)cc2Cl)cc1C 8414258 SVXMRGRWRQOUBL-HMAPJEAMSA-N 473.425 5.802 0 40 JKAB CC[C@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 8444612 NFICASCWFLKFEJ-XCRHUMRWSA-N 475.342 6.255 0 40 JKAB COc1ccc(NC(=O)[C@H](N[C@H](C)c2ccc(-n3ccnc3)cc2)c2ccccc2)cc1Cl 8710052 LCZQAVYVNVJZFW-IQGLISFBSA-N 460.965 5.565 0 40 JKAB COc1cc(NC(=O)Cc2c(C)c3cc4c(-c5ccccc5)coc4cc3oc2=O)cc(OC)c1OC 8764556 TYOOFPSRZWTUHG-UHFFFAOYSA-N 499.519 5.722 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)N1CCN(c2ccccc2)CC1 8825396 YFKRKDFHEJCUDS-UHFFFAOYSA-N 479.625 5.030 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3C)CC2=O)c(C)c1 8828238 XAFBCSWJJHYNTB-QHCPKHFHSA-N 453.586 5.951 0 40 JKAB Cc1ccc(CN2C(=O)c3n[nH]c(-c4cc(Cl)c(C)cc4O)c3[C@@H]2c2cccc(O)c2)cc1 8845414 UXWLNWZLMGFVHX-VWLOTQADSA-N 459.933 5.504 0 40 JKAB CCCN(CCC)CCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 8919228 VHFKORXYQVHZAU-UHFFFAOYSA-N 492.483 5.702 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](CC3CCCCC3)N1C(SCc1cccc(C)c1)=N2 8925851 LNBNYCAQIFPBLX-JOCHJYFZSA-N 477.630 5.875 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 9089934 PAYZITFDTRNZCS-LWSSLDFYSA-N 489.358 5.266 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)Nc1cccc(Cl)c1Cl 9127416 DSLCTZHRGUMYLH-ZDUSSCGKSA-N 488.371 5.951 0 40 JKAB COc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)cc1 9238092 JSEUBAYZDGHWPZ-NHCUHLMSSA-N 477.977 5.005 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccccc1OC 9307904 CRTNQVAXLOXZDM-UHFFFAOYSA-N 460.559 5.497 0 40 JKAB COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccccc3Cl)C2)cc1OC 9396936 MCVBZJHQXMSROH-JOCHJYFZSA-N 470.978 5.206 0 40 JKAB Clc1ccc(CSc2nnc3c4c5c(sc4nc(SCc4ccccc4)n23)CCC5)cc1 9459637 LKJMGIZADIXWPE-UHFFFAOYSA-N 495.098 7.066 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccccc3F)n2C2CC2)c2ccccc2)c1 9464730 JFSBNAYUJHVSOQ-DEOSSOPVSA-N 486.572 6.094 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(C)n2Cc2ccccc2)cc1 9509313 KJROCPVJCVDQPD-AREMUKBSSA-N 497.624 5.113 0 40 JKAB O=C(NC1CC1)[C@@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)c1ccccc1 9643472 IXCATQQEEVNTPF-QHCPKHFHSA-N 458.562 5.245 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)NC1CCCCC1 9666228 NZLYTHCKYQPWMA-UHFFFAOYSA-N 485.451 5.297 0 40 JKAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 9763367 DUETXFWVGVYZEG-DEOSSOPVSA-N 491.975 5.495 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)c4ccccc4)c3)n2C)c1C 9805578 CERFFWVZQLSRHR-UHFFFAOYSA-N 471.586 5.082 0 40 JKAB COc1ccc(-c2cc(C3CC3)nc3sc4c(c23)N[C@H](c2ccc(OC)cc2)NC4=O)cc1 9805967 NYSHDHDKGMJIPA-DEOSSOPVSA-N 457.555 5.712 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 9883634 VAZKHRMSXRTRGM-INIZCTEOSA-N 486.626 5.197 0 40 JKAB CC(=O)N1c2ccccc2[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1C 10153245 ZIFQDFPBHYWHJS-BXKMTCNYSA-N 454.979 5.422 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccccc4Br)cc3C[C@@H]2C)cc1 10326666 VKBRDRXPXMBRFG-INIZCTEOSA-N 485.403 5.150 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4c(Cl)cccc4Cl)cc3C[C@@H]2C)cc1 10326767 IFLSRUKJFQDBBY-HNNXBMFYSA-N 475.397 5.694 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c(C)c1 10332269 BIJKRLGTAWSGHS-UHFFFAOYSA-N 456.995 5.484 0 40 JKAB CCCCOc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1 11617333 CNILNDJWEHCZML-UHFFFAOYSA-N 462.640 7.335 0 40 JKAB CCCCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N3CCC(C)CC3)CC2=O)cc1 12062225 MWDLBIITNBCFKL-QHCPKHFHSA-N 472.633 5.158 0 40 JKAB O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)Nc1ccc2c(c1)COC2=O 12376617 SROYQIWTNRTJHQ-UHFFFAOYSA-N 497.498 5.505 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)c1 12476408 QLZBZPNSGRLHBE-RUZDIDTESA-N 482.671 5.580 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1sccc1C 12477991 YZAAWUYAFHCDGJ-DEOSSOPVSA-N 482.671 5.893 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(CCc1ccc(Cl)cc1)C(=O)C(F)(F)F 12490728 YVYHWSKUXQYYKL-IBGZPJMESA-N 456.892 5.057 0 40 JKAB Cc1ccc(-c2nc(S[C@@H](C)C(=O)N3c4ccccc4C[C@H]3C)[nH]c2-c2ccc(C)cc2)cc1 12531396 AHJUIFQDXGIUOF-RTWAWAEBSA-N 467.638 6.819 0 40 JKAB O=C(O)CCC(=O)N1N=C2/C(=C/c3ccccc3Cl)CCC[C@@H]2[C@H]1c1ccccc1Cl 12564358 ALXMPPFYNAVIHA-OCIKORQNSA-N 457.357 5.981 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3cc4ccccc4o3)n2-c2ccccc2)cc1 12566173 APBYELMCHRPHTJ-UHFFFAOYSA-N 467.594 6.953 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)O[C@H](C(=O)N1CCCC1)c1ccccc1 12600400 NCAQXVYXZITCQE-BOMYWPOKSA-N 477.992 5.122 0 40 JKAB Cc1sc2nc(SCC(=O)c3ccc4ccccc4c3)n(-c3ccccc3)c(=O)c2c1C 12625204 FEXPVHSVYAZPSH-UHFFFAOYSA-N 456.592 6.192 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\Nc3ncnc4sc5c(c34)CCCC5)c3ccccc3C2=O)cc1 12636137 MFPYKYUMZGRYCD-HMAPJEAMSA-N 496.592 5.214 0 40 JKAB Cc1cccc2cc(CN(CCc3ccccc3)C(=O)c3sc4ccccc4c3Cl)c(=O)[nH]c12 12643743 POSGJLVCGKTBBU-UHFFFAOYSA-N 487.024 6.590 0 40 JKAB COc1ccc(Oc2cc(NC(=O)CCc3nc(-c4ccc(Cl)cc4)no3)ccc2OC)cc1 12674719 TXFJPJJIRQJVLL-UHFFFAOYSA-N 479.920 5.771 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C[C@H](O)COc1ccc(Oc2ccccc2)cc1 12819239 IYLGWWVBKRTKPY-KRWDZBQOSA-N 475.372 5.096 0 40 JKAB COc1ccc(-c2nc(CN[C@H](c3ccc4c(c3)OCCCO4)C(C)C)cs2)cc1OC 12913489 YAPDYRONGWLWGB-DEOSSOPVSA-N 454.592 5.476 0 40 JKAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)n2Cc2ccco2)c1 13112215 SLTWGIYKZCJZPC-AWEZNQCLSA-N 486.956 5.507 0 40 JKAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2Cc2ccccc2)c1 13129892 JRIYWOMQUIKJGI-UHFFFAOYSA-N 491.012 6.008 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O 13495870 HUNNHHXZPQRUQV-RUZDIDTESA-N 486.664 5.473 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(CCc1ccccc1)C(=O)Cc1cccs1 13498143 IXHMHYQXCQHOEZ-AREMUKBSSA-N 464.606 5.301 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)c1ccccn1 13502099 YGHNKCNKPSUUAD-MUUNZHRXSA-N 485.628 5.621 0 40 JKAB O=c1c(Cl)c(N[C@H](c2ccccc2)c2cccs2)cnn1-c1ccc(C(F)(F)F)cn1 14094249 AJDGICRRQKXEON-LJQANCHMSA-N 462.884 5.563 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3C)ccc2C)cc1 14154714 NKTTULCJXAXQBU-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB COc1ccc(-c2nc(CSc3n[nH]c(/C=C/c4ccc(F)cc4)n3)cs2)cc1OC 14174540 LZWYUCVCWLGUIA-BJMVGYQFSA-N 454.552 5.547 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 14200598 OJWBNEHJBSKQDB-UHFFFAOYSA-N 454.375 5.496 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc2ccccc2c1 14273545 UHDQHPSWHRZMFD-UHFFFAOYSA-N 469.972 5.708 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cccc(OCc2ccccc2)c1 14274265 QCAOPGDJEWAYTN-UHFFFAOYSA-N 497.551 6.340 0 40 JKAB COc1c(Cc2ccccc2O)c(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1 15122269 KDEMELRYKGOXDL-UHFFFAOYSA-N 484.548 5.515 0 40 JKAB biogenic,in-vitro CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(Br)c4)o2)N3)C1 15947285 LVSQKLJATKYRDI-IBGZPJMESA-N 458.381 5.578 0 40 JKAB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1 15953877 COJKTSQFSLKATI-QGXKGNFASA-N 499.607 5.836 0 40 JKAB biogenic O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1)c1cc2ccccc2o1 16045077 RNHCTVFFKGDYQW-UHFFFAOYSA-N 476.554 5.652 0 40 JKAB COc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1F 16195870 DNIANKXULDZQFN-UHFFFAOYSA-N 474.326 5.194 0 40 JKAB Cc1cc(C)c(NC(=O)NC[C@@H]2C[C@@H](CNC(=O)Nc3c(C)cc(C)cc3C)C2(C)C)c(C)c1 16267254 XMYOLPMKSZORMT-GOTSBHOMSA-N 464.654 6.143 0 40 JKAB O=C(O)c1cc(Cl)ccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 16431537 GEOXLFJBSIHONR-UHFFFAOYSA-N 463.740 5.081 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 16636626 QFEOHOKYDJFYRN-UHFFFAOYSA-N 484.621 5.146 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 16736821 RXJPVAIAYQJMRZ-JOCHJYFZSA-N 465.864 5.045 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(S[C@@H](C)c4ccccc4)ncnc32)cc1Cl 16758040 NMMVATOOAQRMFD-IBGZPJMESA-N 456.014 7.903 0 40 JKAB Cc1ccc(NCc2nn(CC(=O)c3ccc(Br)cc3)c(=S)n2-c2ccccc2)cc1 16769303 LVZDDNIDYMEYLX-UHFFFAOYSA-N 493.430 5.969 0 40 JKAB CC(C)(C)c1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1 16789193 GHDOKEPTDHCWBM-UHFFFAOYSA-N 477.033 6.616 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc(Cl)c(Cl)c4)o2)N3)C1 17085937 QDLVOGMKUBZGPJ-ZSEKCTLFSA-N 475.441 7.320 0 40 JKAB CCOc1ccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3n2)cc1 17130595 IXOWZZATXWPLJN-DHZHZOJOSA-N 477.608 5.772 0 40 JKAB Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 17135752 ZHUULBQULAZWHY-UHFFFAOYSA-N 479.588 5.476 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(=O)(=O)N(C)C)c1 20244781 DYWIUXYHDMPMPG-UHFFFAOYSA-N 495.689 5.023 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)ccc1Cl 20528770 WQGFMZVRSXVOHG-UHFFFAOYSA-N 478.420 5.014 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccccc2SCc2ccsc2)cc1 21707731 YHPBNGFIMZXNTB-UHFFFAOYSA-N 464.612 6.405 0 40 JKAB COc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccc(Cl)cc1 22108810 ZODFJLKOGXXFEU-UHFFFAOYSA-N 496.036 5.175 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2cccc(C(F)(F)F)c2)cc1 22276829 DYHORYIILRMBRG-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccc(Cl)cc2C)cc1 22277493 MATIOISIOPTXNI-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC(C)(C)c1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)cc1 24969125 GPEYNDDBPQBZDI-UHFFFAOYSA-N 491.440 6.273 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 32116632 NLOUANFCCNPLLI-CQSZACIVSA-N 481.346 6.393 0 40 JKAB Cc1cccn2c(=O)cc(CN(C)Cc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)nc12 32513447 CIZXGBQXAFXZEN-UHFFFAOYSA-N 469.976 5.141 0 40 JKAB CCn1nc(CC(=S)Nc2cc(Cl)cc(Cl)c2)nc1Oc1ccc(Br)cc1 32615254 KRBXQJDWVDHGDV-UHFFFAOYSA-N 486.222 6.142 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)/C=C/c1ccc(N3CCCC3=O)cc1)CC2 32879642 WQPDIQFDPJJFDR-FJVHPZGUSA-N 488.609 5.080 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)c1 33000785 HJLRBNXPLFKURT-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3s2)cc1 33018476 QAJMCLHUIAWAQU-UHFFFAOYSA-N 492.626 6.297 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)Nc2cccc(C)c2C)cc1 33573068 HSSCSTABBGUYRG-QRVIBDJDSA-N 499.592 5.456 0 40 JKAB CCCCCCOc1ccc(/C=C2\C(=O)N(c3ccc(OCc4ccccc4)cc3)C(=O)N=C2O)cc1 33775619 YRJICYQDJVHAAN-OOAXWGSJSA-N 498.579 6.731 0 40 JKAB CC(C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc3c(c2)OCO3)[C@H]1c1ccsc1 34722118 SDYPYQHAINHCRM-RPWUZVMVSA-N 462.571 5.124 0 40 JKAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S 35039789 CALYZXBEWPRMBG-DISPHTKASA-N 470.399 6.098 0 40 JKAB Cc1ccc(C(=O)O)cc1NC1=NC(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)S1 35042627 PEPNTZCCWDDKHR-LPYMAVHISA-N 478.957 6.008 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)[C@@H]1CC(=O)N(Cc2ccccc2)C1 35385712 AMUTZXPOLRPNSO-GOSISDBHSA-N 470.598 5.157 0 40 JKAB COc1ccc(CN2CCN(c3cc(-c4ccccc4)c4ccccc4n3)CC2)c(OC)c1OC 39998291 HXLULNDNLZKSLE-UHFFFAOYSA-N 469.585 5.250 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc(C)cc1 44883896 WXEYPPYXNJRFPL-SQHAQQRYSA-N 479.045 6.304 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 44901612 JLHLLDWPJHLKEW-AREMUKBSSA-N 458.602 6.649 0 40 JKAB Cc1ccc([C@H](NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c2ccccc2)cc1 44946846 SWVSKSDCNYLSBK-HHHXNRCGSA-N 464.631 5.064 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2ccsc2c1=O 57426076 LJBBNCKTFCRNTA-UHFFFAOYSA-N 456.420 5.542 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)c(C)c1 57428676 YBHXXNBTIFAJAW-UHFFFAOYSA-N 467.591 5.496 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c(OC)c1 59294352 VIPVBWLPAIJRDW-UHFFFAOYSA-N 491.613 5.380 0 40 JKAB O=C(N[C@@H](c1ccccc1)c1ccc(Cl)cc1)[C@@H](c1ccccc1)c1cc(Cl)ccc1O 59483619 DQKBBFCGYVIECC-UIOOFZCWSA-N 462.376 6.737 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1 72230075 MBRWOZAGTFMXFT-ZSEKCTLFSA-N 450.749 6.135 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]43C)[C@@H]2[C@@H]1C 76945330 JXSVIVRDWWRQRT-CSBNDPNVSA-N 488.709 5.033 0 40 JKAB in-vitro C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccsc1)CC(=O)O3 79191644 XRHQUVWGGSCSKX-ASEPJHSNSA-N 454.544 5.377 0 40 JKAB O=C(CSc1nc2ccccc2o1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 89821518 CWRNSBAXBPUUTQ-BXEQBKGESA-N 479.605 6.743 0 40 JKAB O=C(N[C@@H](Cc1ccccc1OC(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749022 JTGVQWHISNNDDT-NRFANRHFSA-N 471.431 5.120 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cn1-c1ccc(F)cc1 96324383 WNJHZQYNMPDIAU-UHFFFAOYSA-N 451.379 5.866 0 40 JKAB O=C1C[C@H](N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)C(=O)N1c1cccc(Cl)c1 100096159 XYSSWJJXZFNWDV-AZGAKELHSA-N 494.422 5.033 0 40 JKAB CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2cccc(O)c2)C(=O)[C@H]13 100744784 JZCAMJGYCFMTGT-XTSGDOFHSA-N 491.628 5.407 0 40 JKAB O=C(Nc1s/c(=N/c2ccccc2)n(Cc2ccccc2)c1-c1ccccc1)c1ccc(Cl)cc1 100836599 XOAHKGBNIWXQLL-OWWNRXNESA-N 496.035 7.403 0 40 JKAB CCOc1cc([C@H]2C3=C(O)C[C@H](c4ccc(OC)cc4)CC3=Nc3ccccc3N2C=O)ccc1O 100980344 CJNBUSXRHFPDAW-OLILMLBXSA-N 484.552 5.979 0 40 JKAB C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1cccs1 102253171 JUJWONNMXYHFAG-CBBWQLFWSA-N 464.081 6.694 0 40 JKAB Cc1nc(C2=C(O)CN(C[C@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@H]34)C2=N)sc1C 102411252 IWXOTONGGWOSBA-MHZHKKNFSA-N 477.718 7.156 0 40 JKAB CC1(C)C[C@H]([C@H](CCNC(=O)C[C@H](c2ccccc2)c2ccc(F)cc2)c2ccccc2)CCO1 102726050 WVVSVXGHCWACJI-CRXYYGHGSA-N 473.632 6.843 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(Cl)c2)C(=O)N1c1ccc(Br)cc1 102732027 DXAKBAZQJKEEPE-PCCBWWKXSA-N 483.749 5.154 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccn3-c3ccc(C)c(Cl)c3)C2=O)o1 107588466 AOHDWXNMRCOCCO-YBFXNURJSA-N 456.907 5.055 0 40 JKAB COc1c(I)cc(C(=O)Nc2ccccc2Cl)cc1OCc1ccccc1 108215173 NCKHPAWAYNHWDO-UHFFFAOYSA-N 493.728 5.785 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(Br)cc3)cc2Cl)c1C 108247812 WVJUHIAHDMIUOR-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O)Nc1ccc(F)cc1F 108288739 NZJJHDLGYPYVHY-GRSHGNNSSA-N 458.417 5.039 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCc1ccccc1 214203218 VDYYDHJRIDEBJK-OEAKJJBVSA-N 465.958 6.164 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4Cl)C3=O)cc2)c1 215108048 UQKFHWSQRZHZLF-FSJBWODESA-N 467.949 6.603 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 222344814 ZGXAJTSWRODLIW-AKHSPXGISA-N 452.554 5.642 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Cl 222498747 ISJZVQJYNAZBLB-IIBYNOLFSA-N 481.420 5.103 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC(C)(C)C 222982580 MDNNJAVFCVWHJG-QGZVFWFLSA-N 479.448 5.828 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 223021534 QAJRETWWDOJRRP-MRXNPFEDSA-N 451.394 5.013 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)c1 223107322 FLDCVMUKIKHOQH-PKTZIBPZSA-N 470.564 6.196 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(C)cc1 223163806 PAVNRBZANNECKC-NRFANRHFSA-N 476.642 5.119 0 40 JKAB O=C(NCCC1=CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223204928 NWITUWRSHSPKHT-PMERELPUSA-N 498.642 6.015 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 223262736 SYTSDJMZLRWIQW-HOFKKMOUSA-N 474.670 5.724 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 223499767 PSYQBMLSYBCCCV-KRWDZBQOSA-N 471.450 5.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 223515556 RMOGSSVNPOEFLQ-LXFBAYGMSA-N 491.075 6.136 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1 223704317 JDKKVQHRXQDEHM-CUNXSJBXSA-N 476.592 5.068 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 223755325 ZULSXCCVPGFOGC-LOSJGSFVSA-N 473.623 6.320 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1ccc(N2CCc3ccccc3C2)nc1 224003931 FBEHGPHYWPELER-UHFFFAOYSA-N 491.104 6.486 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1cc(Cl)ccc1Cl 224153184 ZRNDUYAJRMEYAE-UHFFFAOYSA-N 492.428 5.164 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224229100 QZQJLKNTSSEEDP-MHZLTWQESA-N 456.630 5.482 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1C 224265687 OBPCAEIBOBSZGJ-IZLXSDGUSA-N 466.654 6.342 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 224351285 GMRDUCXHPXPEKK-IZZNHLLZSA-N 474.029 7.043 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1 224380614 GCCYQYPUDMZIPH-WUFINQPMSA-N 483.637 7.041 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1Cc1ccncc1 224391186 VJMTWPTVDZKPNY-JWQCQUIFSA-N 457.578 5.259 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1 224434442 UCGSXEMDUSNKAS-UHFFFAOYSA-N 487.021 5.934 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 224439512 AAWXLAOTDBAPRA-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 224479009 NDLOQAJIUUIKIO-JOCHJYFZSA-N 481.489 5.787 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)NC2CCCC2)cc1 224518779 UQZQPLAKBVOSJI-DEOSSOPVSA-N 491.459 5.801 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1COc1ccc(C(C)(C)C)cc1 224523537 KKSAQZZJSZUVQF-UHFFFAOYSA-N 467.993 6.876 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1ccccc1C(C)C 224565919 DVRDGCYKHCGHCP-UHFFFAOYSA-N 458.385 7.347 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 224568230 QUXWZNJTTINKSD-XMMPIXPASA-N 454.636 5.044 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c(OC)c1 224824308 DHZIRXNCNLYVND-NSOVKSMOSA-N 498.652 5.992 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 224864494 JXWJKSKRDDWCBQ-MHZLTWQESA-N 493.047 5.664 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 224929261 LZAKYYNYCNRNAC-INIZCTEOSA-N 481.395 5.378 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224987427 GEJAVFQSWGGWBM-GDLZYMKVSA-N 486.631 5.684 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1 225017371 SXRZAFNJPAVBAX-RBUKOAKNSA-N 491.495 5.323 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1nccs1 225036732 SIFCXNSDYREMKJ-RPWUZVMVSA-N 488.686 5.420 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 225187186 PERDMQDQBMHODV-DEOSSOPVSA-N 471.041 5.592 0 40 JKAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)c3ccc(C(C)(C)C)cc3)cs2)cc1 225250379 TVVLVWDJWILRNW-PXLXIMEGSA-N 465.644 6.380 0 40 JKAB CC[C@@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(Cl)cc1)S(C)(=O)=O 225358244 CVWNHTNQDYXYRX-RTWAWAEBSA-N 479.042 5.083 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 225515270 KDYOEZNZSYYLHI-BWKNWUBXSA-N 452.639 5.393 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 225650421 WNRLQXPFAOCBDS-ZDUSSCGKSA-N 459.776 5.270 0 40 JKAB S=C(NCc1nc(-c2cccc(Cl)c2)no1)Nc1ccc(Br)c(Cl)c1 225833267 VKOSRYHTRUEARS-UHFFFAOYSA-N 458.168 5.293 0 40 JKAB CN(C)c1ccc(C(=O)N2CCC[C@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)cc1 257207234 BGYODWYPUJXEOF-FQEVSTJZSA-N 453.508 5.853 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2ccccc2[C@H]2OC[C@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21 257208784 BNOLDOWDTCHFSC-ZNSCEPEASA-N 455.639 6.679 0 40 JKAB O=C(c1cc(-c2ccccc2F)n[nH]1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257336895 YQMMIJGPUYVRRG-KRWDZBQOSA-N 464.928 5.468 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)C1 260717792 PNBNUQGABSMSGW-SFTDATJTSA-N 486.689 5.323 0 40 JKAB CC(C)Oc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 408601999 BKACFROLQHFCTI-UHFFFAOYSA-N 493.412 5.615 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C(=O)N1CCc1ccccc1 408605975 ZQOBYRPBWOFUPY-HAHDFKILSA-N 467.949 6.337 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](C)CCc3ccccc3)ccc2Cl)c1 408627716 PCMQHCLAFODWDY-LJQANCHMSA-N 471.022 5.509 0 40 JKAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)CC1=O 408642084 NSFUXEAZPCXMHG-FQEVSTJZSA-N 462.977 6.249 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3c(C)cccc3Cl)nn2-c2cc(Cl)ccc2C)cc1 408697497 JVWOAPLTLHXNOG-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(Cl)cc3Cl)c2)CC1 408702006 JGAIHEAEOVMSEZ-UHFFFAOYSA-N 461.798 5.320 0 40 JKAB CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1OC 408807818 OXYIXLJDLUXAJB-WSUYGMELSA-N 451.612 6.148 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)SCc3ccccc3)cc2)c1 408922286 YZSGBSWOKKXMON-LJQANCHMSA-N 454.617 5.365 0 40 JKAB CC(C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C1=O 409018118 RIRRGXXOHKKFOT-CIAFOILYSA-N 472.393 7.170 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409066047 AGIHUJBMNYRLES-BRABVMKYSA-N 477.538 5.025 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccccc2)cc1 409098716 JLASEPHTFVXVTM-UHFFFAOYSA-N 483.424 6.534 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccc(Cl)cc1 409116041 LHCQFKZMOITWDR-UHFFFAOYSA-N 479.831 5.810 0 40 JKAB O=C(O)CN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O 409134852 OJTRPGCHKVXAKI-RGVLZGJSSA-N 453.903 5.193 0 40 JKAB CCOc1cc(OCC)c(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409140636 HCWNBEPGZFMTKP-GOSISDBHSA-N 484.799 5.711 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3cccc(C)c3)C2=O)cc1 409166149 CUEODPFEWSWMPE-BUVRLJJBSA-N 488.565 5.258 0 40 JKAB Fc1cccc(COc2c(Br)cc(Br)cc2CNc2ccccc2Cl)c1 409178409 HJRLPCBRTNFLAD-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C(=O)N1Cc1ccccc1 409242696 XQYQPKBVVKINKH-CIAFOILYSA-N 471.315 5.804 0 40 JKAB CCN1CCCCN(C(=O)c2ccccc2Br)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643550313 PHTLXJNDPYSJFI-VWNXMTODSA-N 499.449 5.537 0 40 JKAB CCN1CCCCCCN(C(=O)c2cccc(N(C)C)c2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582924 RFSPUMBBUHCVJC-SANMLTNESA-N 493.692 5.725 0 40 JKAB O=C1C[C@@H]2CCN(C(=O)Nc3ccc(F)cc3F)C[C@@H]2CCOc2ccc(C(F)(F)F)cc2N1 1534646512 MSBZPZMJJHLLAQ-KBPBESRZSA-N 483.437 5.265 0 40 JKAB Cc1cc2c(cc1-c1ccnc(N3CCN(C)CC3)n1)N(C(=O)c1ccccc1)C(C)(C)C[C@@H]2C 1548338363 RMBJWFHJFJTGMG-NRFANRHFSA-N 469.633 5.136 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N1CCC2(CC1)Cc1ccccc1CN(CC1CCCCC1)C2=O 1565552633 QNCRYMAYMCWMQO-UHFFFAOYSA-N 479.064 5.657 0 40 JKAB COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1sc(-c2ccccc2)nc1C 1740799901 CKFWCSGQHCSNAC-UHFFFAOYSA-N 464.568 5.895 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCC(F)(F)F)Cc3ccccc31)N2CCC(C)C 2037942914 MTSSJOWGUUPFCS-PKTZIBPZSA-N 495.630 5.774 0 40 JKAB CC1(C)CN(c2ccccc2)C(=O)[C@H]1OC(=O)[C@]1(C)CC2c3ccccc3C1c1ccccc12 688162 LZMBHLSPUFNMEO-OJBAKGQISA-N 451.566 5.659 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)c(Cl)c3N2)cc1 866992 SZXIHEGLGONMBN-JKSUJKDBSA-N 466.847 5.163 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccccc3OC)cc2c1 884709 VCLUSVUCBBRMKV-UHFFFAOYSA-N 465.600 5.006 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(C)c3nc(-c4ccc(Cl)cc4)cs3)cc12 932754 VEYOOKHZKLBYHK-UHFFFAOYSA-N 465.003 6.449 0 40 JKAB Cc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)c(C)cc2c1 932922 QBLASAAQVNGOPY-UHFFFAOYSA-N 483.659 5.193 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1 1312172 XRUNLOUDCUCRHQ-NYYWCZLTSA-N 483.355 5.787 0 40 JKAB COc1ccc(-c2ccc(Cn3c(C)nc4ccc(NC(=O)C(C)(C)C)cc4c3=O)cc2)cc1 1331491 OXGCQSDKAHDHOQ-UHFFFAOYSA-N 455.558 5.413 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 1331782 LZLFMWQRGPYVMW-HHHXNRCGSA-N 489.040 6.031 0 40 JKAB Cc1cc2c(ncn2Cc2ccccc2)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1C 1385914 ICOMIMOSCCCMGG-UHFFFAOYSA-N 460.386 5.809 0 40 JKAB COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1Br 1516296 DEEJQCIPGQGFDS-FQEVSTJZSA-N 464.406 5.047 0 40 JKAB Cc1cccc(OCCSc2nnc(-c3ccc(NC(=O)c4ccccc4F)cc3)n2C)c1 2185506 OZJIQHZMRITQSM-UHFFFAOYSA-N 462.550 5.353 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)NCc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1Cl 2251212 UVEYFBQREQYISF-UHFFFAOYSA-N 492.366 5.401 0 40 JKAB CCCCn1c(SCc2ccc(C)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2342258 SYMGQFZOBAOUQK-UHFFFAOYSA-N 458.671 7.069 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)c1 2405882 ZVZMBEDORPHWIX-FQEVSTJZSA-N 481.961 5.255 0 40 JKAB Cc1ccc2nc(N3C(=O)c4oc5ccc(Cl)cc5c(=O)c4[C@@H]3c3cccc(O)c3)sc2c1 2441629 DYLRSSPXBNNHLM-NRFANRHFSA-N 474.925 5.820 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2cc(=O)oc3cc(C)c(C(C)C)cc23)cc1 2643827 UQGBYFGOSSRIHC-JLHYYAGUSA-N 497.613 5.012 0 40 JKAB C[C@H](c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1-c1ccc(Cl)cc1)N(C)C 2657680 QYDSMCLNNRBECB-CYBMUJFWSA-N 483.947 5.293 0 40 JKAB CCc1ccc(C(=O)c2cnc3ccc(OC)cc3c2S(=O)(=O)c2ccc(C)c(C)c2)cc1 2693535 XIVXOMUOLFOPAI-UHFFFAOYSA-N 459.567 5.486 0 40 JKAB CCC[C@@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)c2C(N)=O)C1 2738928 RLQQLFNJNMIRKP-CYBMUJFWSA-N 469.434 5.857 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccccc1OC)N(C(=O)Nc1ccc(Cl)cc1)CC2 3005721 NJAOOUQIBQZBML-NRFANRHFSA-N 482.964 5.576 0 40 JKAB O=C(Oc1ccccc1-c1ccccc1OC(=O)c1ccccc1Cl)c1ccccc1Cl 3100807 JHJHGOPHJFBEHZ-UHFFFAOYSA-N 463.316 7.099 0 40 JKAB CCc1ccc(-c2csc(NC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)n2)cc1 3167543 KVRMYSMZZIQFSV-UHFFFAOYSA-N 474.563 5.002 0 40 JKAB O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1ccccc1-c1ccccc1 3258440 ZGCWDGUBHRIHJX-UHFFFAOYSA-N 478.957 5.133 0 40 JKAB S=C(NC1CCCC1)c1c(-c2ccccc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 3259357 IMNJZPHRZHKJHI-UHFFFAOYSA-N 474.073 7.272 0 40 JKAB CCc1cccc(CC)c1-n1c(SCc2ccc(Cl)cc2Cl)nnc1-c1cccnc1 3262093 MOHRUQXIKDWSSW-UHFFFAOYSA-N 469.441 7.053 0 40 JKAB O=S(=O)(c1ccc(Nc2nnc(-c3sc4ccccc4c3Cl)o2)cc1)N1CCCC1 3271575 JCGPIICMVRVFRL-UHFFFAOYSA-N 460.968 5.133 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)CSc1ccc(Cl)cc1 3283369 DEEJGEFWBHTVSJ-UHFFFAOYSA-N 490.002 5.519 0 40 JKAB Clc1ccc(Oc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1 3283990 OPPRSUIYLJMYLS-UHFFFAOYSA-N 459.423 7.571 0 40 JKAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCc1ccc(Br)cc1 3301865 JKWULNGUNCYQFI-CQSZACIVSA-N 466.376 5.258 0 40 JKAB COc1cc(CCC(=O)N(c2cc(C)cc(C)c2)c2nc3ccccc3s2)cc(OC)c1OC 3326620 NMZGACCONRQWCO-UHFFFAOYSA-N 476.598 6.236 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3CCC(C)CC3)nnc2-c2c[nH]c3ccccc23)cc1 3334674 BFIBATAVIVCTFU-UHFFFAOYSA-N 475.618 5.165 0 40 JKAB COc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)c1 3366925 MGIHJEMYKFTXOC-LLVKDONJSA-N 470.904 5.282 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc12 3417894 OQHUUONIHPHBSL-UHFFFAOYSA-N 452.535 6.102 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cs1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 3428008 CEVXSJCPFLSBDF-UHFFFAOYSA-N 468.607 6.394 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(C(=O)c2ccccc2Cl)c2ccc3oc(=O)sc3c2)c1 3654146 CWXTYHCUWUAYDY-UHFFFAOYSA-N 473.959 5.160 0 40 JKAB C[C@H](Cc1cccs1)N(Cc1ccccc1)C(=O)c1ccccc1NS(=O)(=O)c1cccs1 6152477 WKDSOIPUCFMXLK-LJQANCHMSA-N 496.679 5.884 0 40 JKAB COc1ccc(CN(CC[C@@]2(Cc3ccccc3)C[C@@H](C)N(C)C[C@H]2C)C(C)=O)cc1OC 8398718 QMYJRGWDZJUCJC-XJGOYTCSSA-N 452.639 5.032 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3sc4ccccc4c3Cl)o2)c1C 8723958 CAKPVFHFRNFIBL-LBPRGKRZSA-N 459.980 6.116 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(Cl)cc3)CC2=O)cc1 8752340 NAKBZFAIAYKIQV-IBGZPJMESA-N 475.976 5.688 0 40 JKAB Cc1ccc(-c2cs/c(=N\C(=O)c3ccccc3Br)n2-c2ccc(C)cc2)cc1 8765896 PUOPTYJFRCVBHJ-LCUIJRPUSA-N 463.400 6.326 0 40 JKAB CC[C@H](C)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 8831266 UCXFVZPHIKINMR-VOMSXAGXSA-N 473.425 7.293 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2cc3c(C(=O)OCc4ccccc4)c(C)oc3cc2C)c(C)c1 8870344 MCJDSEGNFCFKPU-UHFFFAOYSA-N 477.582 6.133 0 40 JKAB CCCCOC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3ccc(Br)cc3)cc12 8870360 RCLIWDMSCCJUBR-UHFFFAOYSA-N 480.380 5.570 0 40 JKAB Cc1sc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)nc1-c1ccc(Cc2ccccc2)cc1 8916250 ZFKYUHVQNLVQJR-UHFFFAOYSA-N 486.980 6.721 0 40 JKAB COc1ccc2nc(Cl)c([C@H]3CC(c4ccc(Cl)cc4)=NN3C(=O)CCC(=O)O)cc2c1 9019558 NFWZCZMLTAOMHS-HXUWFJFHSA-N 472.328 5.093 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccc2Cl)[C@@H]3c2ccc(OC)cc2)cc1 9057234 QEARSRXYQSDBRK-WDFBQAACSA-N 486.999 6.794 0 40 JKAB CC(C)c1ccc([C@]2(C(=O)NC3CCCCC3)CC(=O)N2c2ccc(Br)cc2)cc1 9129967 SPAKLBUCOWBSPC-VWLOTQADSA-N 469.423 5.654 0 40 JKAB C[C@H](NC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1nc2ccccc2[nH]1 9156790 UZZCPMCGBLIVNR-SFHVURJKSA-N 484.991 5.972 0 40 JKAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 9159256 WUUTTWOYDXMEST-GFQWBHFJSA-N 482.967 5.292 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Br)cc1)N(c1cccc(C)n1)C3=O 9210645 BTJZCZWQKVNERD-NRFANRHFSA-N 461.315 5.317 0 40 JKAB O=C(CSc1cn(Cc2ccc(Br)cc2)c2ccccc12)N1CCCc2ccccc21 9391716 JJPXCHMEDLPJJZ-UHFFFAOYSA-N 491.454 6.524 0 40 JKAB CCCCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)c1 9409125 PAJBGMZPTKGAIO-HHHXNRCGSA-N 477.605 5.712 0 40 JKAB CCCCCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccccc2)c2ccccc21 9435003 YFGGNUAZBVQXIN-LXFBAYGMSA-N 454.614 7.170 0 40 JKAB Cc1cc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)c2ccco2)ccc1F 9569367 BMMSSZMKRUXPSB-VWLOTQADSA-N 463.530 5.339 0 40 JKAB COc1ccc(-c2nnc([C@H](C)Sc3nnc(COc4ccccc4Cl)n3C3CC3)o2)cc1 9581048 FIJCSYIMPWHQPB-AWEZNQCLSA-N 483.981 5.757 0 40 JKAB CC[C@@]1(C)N=C(SCC(=O)Nc2ccc(Cl)cc2)C(c2ccc(Br)cc2)=N1 9599308 FSWQXTQJUMHBHF-HXUWFJFHSA-N 464.816 5.802 0 40 JKAB CC(C)(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1 9614535 DEIIDJDTCOHPJO-HHHXNRCGSA-N 482.407 6.298 0 40 JKAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)c2C)no1 9666387 BTXSCHCHFVEXGS-UHFFFAOYSA-N 459.531 5.206 0 40 JKAB C[C@@H](Sc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)C(=O)Nc1ccc(Br)cc1 9669981 SEKZVAPITREDLT-VXGBXAGGSA-N 466.332 5.231 0 40 JKAB COc1cccc(NC(=O)[C@H](C)Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)c1 9908109 XHSKMJYQXSQWPZ-IBGZPJMESA-N 483.576 5.423 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2C[C@@H]2CCCO2)c1 10058889 RDNJDUIDBOARGL-VKGTZQKMSA-N 468.553 5.576 0 40 JKAB Cc1c(Br)ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)[nH]2)c1C 10076366 LXPPKCQOCQUPOL-UHFFFAOYSA-N 451.777 5.235 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2)cc1 10111898 KBDGMLIVUNTZQH-HXUWFJFHSA-N 480.630 5.065 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)cc3)oc2cc1C 10120453 JZZRCXSCZMLUEW-INIZCTEOSA-N 469.368 6.502 0 40 JKAB COc1cccc2sc(N(Cc3cccnc3)C(=O)CSc3ccc(Cl)cc3)nc12 10187737 ZWVSILBHCDYLFR-UHFFFAOYSA-N 455.992 5.679 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2C)c1 10367437 UDCSZVYZGRKESP-UHFFFAOYSA-N 495.988 5.096 0 40 JKAB Cc1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)cc1F 10456062 WSGWDFRBBZMFSZ-UHFFFAOYSA-N 468.554 5.893 0 40 JKAB CCc1cc(-c2n[nH]c(N)c2-c2nc(C)cs2)c(O)cc1OCc1ccc(Cl)c(Cl)c1 11867305 DHIVNBVEMWOSIZ-UHFFFAOYSA-N 475.401 6.245 0 40 JKAB CCOc1ccccc1-c1nc(CC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cs1 12269154 OZUFVSZKCTXBEX-UHFFFAOYSA-N 486.619 5.673 0 40 JKAB CCOc1ccc(CC2=Nc3ccccc3C(c3ccccc3)(c3ccccc3)N2)cc1OCC 12412177 PJTOKBIJAWYJDH-UHFFFAOYSA-N 462.593 6.652 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc(Nc3ccccc3C)s2)c1 12544243 JAGBNAIFQKOECM-LJQANCHMSA-N 470.620 5.063 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2cccc(O)c2)c2ccccc2)sc2c1CC[C@H](C)C2 12578012 GSIVOXRKDVKLPL-QMHKHESXSA-N 493.581 5.292 0 40 JKAB Cc1cc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)ccc1Br 12601058 UNPRXOQGNQXCLX-UHFFFAOYSA-N 480.431 6.081 0 40 JKAB Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1S(=O)(=O)Nc1ccccc1F 12604708 ORBUSCSBADMCDL-UHFFFAOYSA-N 489.377 5.043 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccccc3F)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1 12834126 XIJQEXSFRMCAMC-UHFFFAOYSA-N 463.512 5.812 0 40 JKAB CCOc1ccc(C(=O)c2ccccc2C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1OCC 12934341 BARZSWUABJJEGN-UHFFFAOYSA-N 472.545 5.293 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cc(C)n(CCc3ccc(Cl)cc3)c2C)c1C 13042175 YLUFJZNTQQKODE-UHFFFAOYSA-N 484.980 5.162 0 40 JKAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)Cn1nc(Nc2cccc(C)c2)sc1=S 13071586 BJTRIPTUQXLYPK-UHFFFAOYSA-N 473.027 5.096 0 40 JKAB O=C(Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12)c1ccccc1Br 13116251 GLMFRUPSIWZCTG-UHFFFAOYSA-N 462.347 5.155 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccccc2C)n1Cc1ccco1 13134223 WVOROCMRQFCAHT-UHFFFAOYSA-N 482.993 5.596 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498996 MSXQLJCLOAXOPN-RUZDIDTESA-N 490.627 5.425 0 40 JKAB Cc1cccc2cc(CN(C3CCCC3)[C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)c(=O)[nH]c12 13500610 DDWXFPFNHMZZLG-AREMUKBSSA-N 488.611 5.152 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500833 GXOORCIUDAAGGY-VWLOTQADSA-N 490.627 5.651 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)cc1 13579199 RZPCWIRALHJENK-QGZVFWFLSA-N 450.922 5.014 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)Nc3ccc(F)cc3)cc2c1 13584397 DXVFEWZLCOVDDE-UHFFFAOYSA-N 488.993 5.912 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 13628716 VTQLZUUFARJVJG-LICLKQGHSA-N 487.625 5.771 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1OCc1ccccc1)c1ccccc1 13684735 UDNLSMRRHYFZBO-NRFANRHFSA-N 450.538 6.009 0 40 JKAB CCCSc1nc(SCc2ccc(Cl)cc2Cl)c2c3c(sc2n1)COC(C)(C)C3 13748953 XEPNQWYPJPRVIS-UHFFFAOYSA-N 485.527 7.644 0 40 JKAB Cc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(-c3ccc(C)c(C)c3)c2Br)cc1C 13960688 NMRQJWCTEXBQQN-UHFFFAOYSA-N 479.849 7.915 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)o1 14201412 HZWFUBKLVFWCNM-JKSUJKDBSA-N 498.605 5.457 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(Br)cc1Cl 14272980 CWGJFCUDSMTQBM-XBXARRHUSA-N 471.565 7.321 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1C(F)(F)F)c1cccc2c(Br)cccc12 14274055 JIEPWXZJWXFZQE-UHFFFAOYSA-N 487.728 6.401 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 14277634 DVBYUMVZLVSSJU-UHFFFAOYSA-N 479.388 8.091 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 14400574 PWKMWGPUGNLBHT-UHFFFAOYSA-N 472.994 5.555 0 40 JKAB CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCC(Nc4ccc(Cl)cc4)CC3)C2=O)cc1 14943954 VVESZKCTNSMUOY-VWLOTQADSA-N 484.040 5.508 0 40 JKAB CCCCSc1nnc2c(n1)O[C@H](c1ccc(OC(C)=O)c(Cl)c1)N(C(C)=O)c1ccccc1-2 15016020 YHRLPVPFVYCQLE-HSZRJFAPSA-N 498.992 5.454 0 40 JKAB COc1ccc(-c2nnc(SC[C@H](O)CO[C@@H](c3ccccc3)c3ccc(C)cc3)n2C)cc1 15242728 URRNMVGERZGNCA-NOZRDPDXSA-N 475.614 5.058 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccc(O)cc1 16139029 LPIQMNLWNIECLN-HSZRJFAPSA-N 457.917 5.252 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1 16788718 DLQMKDFWKURHDQ-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CCOC(=O)COc1cc2c(cc1[C@@H](C)c1ccc(OCc3ccccc3)c(OC)c1)OCO2 17139466 NCJVOKQUPJADGH-SFHVURJKSA-N 464.514 5.097 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(C)Cc1csc(-c2cccc(Br)c2)n1 19531642 XHYPUPXMJPHMBR-UHFFFAOYSA-N 480.815 5.305 0 40 JKAB COC(=O)[C@@H]1SC(c2ccccc2)=C(c2ccccc2)[C@H]2C1=C(O)C(=O)N2c1ccc(OC)cc1 19691714 ODGADODKEQKLQK-JYFHCDHNSA-N 485.561 5.079 0 40 JKAB Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCN(Cc4ccccc4)CC2)CCCCC3)c1 19938741 HQUVKCWSSZSAFU-UHFFFAOYSA-N 487.669 5.536 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(F)c(Cl)c2)o1)Nc1cc(-c2ccc(CO)o2)ccc1Cl 20145443 USOVBBREEXYAAA-BJMVGYQFSA-N 472.299 6.797 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 20460709 IRJWFCQGKYUPQI-GOSISDBHSA-N 487.021 5.647 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccc(C)cc1 20495116 AULQLMZTQKHGAK-XMMPIXPASA-N 471.022 5.496 0 40 JKAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc23)cc1 20573945 GMSMMOIIPQOEKE-XMMPIXPASA-N 468.500 5.493 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)cc1 20605326 QLCJJBBOCPARFT-UHFFFAOYSA-N 482.609 5.777 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1Cl 20750646 NETFEFZDGQFQMX-UHFFFAOYSA-N 462.962 5.598 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1cccc(OC)c1OC 21005680 RYVVIZDXHWXTAP-VWLOTQADSA-N 485.540 5.051 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1 22275610 RIRJSBMQQBLWQO-UHFFFAOYSA-N 458.583 5.545 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2cccc(Cl)c2C)cc1 22277774 NESAXVMTQLYRPX-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](CC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 22430671 QBXMRAIURVKATM-XMMPIXPASA-N 450.604 5.020 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2cc(Cl)cc(Cl)c2OC)cc1 22566363 UXUIZJIXRUYBRP-UHFFFAOYSA-N 459.329 5.421 0 40 JKAB COC(=O)c1c(NC(=O)[C@H](C)Sc2ccc(N)cc2)sc2c1CC[C@H](c1ccccc1)C2 22578117 RFKORYAKIOCJAL-RDJZCZTQSA-N 466.628 5.509 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4sc5ccccc5c4Cl)cc3n2)cc1 22754665 JLWJQKHZVMABAU-UHFFFAOYSA-N 495.435 7.537 0 40 JKAB Cc1nc(C2CC2)nc2sc(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)c(C)c12 22992588 ZUYONDZOKSZJTO-SFHVURJKSA-N 451.983 5.092 0 40 JKAB Cc1cc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@H](C)C4)ccc1Br 25748479 ABYACRDJLQTDCU-AWEZNQCLSA-N 487.467 5.463 0 40 JKAB O=C(COc1ccc(Br)cc1)n1c(SCc2ccccc2F)nc2ccccc21 27026487 RLNGMJHCSQKOTR-UHFFFAOYSA-N 471.351 5.949 0 40 JKAB Cc1ccc2sc(N(Cc3ccccc3)C(=O)CSc3nnc4ccccn34)nc2c1C 27213241 MXGQJTLECQXRHK-UHFFFAOYSA-N 459.600 5.281 0 40 JKAB CC(C)c1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 27756352 ROWLUDZVKLOIGI-AREMUKBSSA-N 461.627 5.158 0 40 JKAB C[C@H]1Cc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc2N1C(=O)c1ccccc1 28206959 UJGUOXGBYUNZTP-AWEZNQCLSA-N 461.370 5.386 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccccc1 30753522 NCDZLJDKKONFJU-RUZDIDTESA-N 450.604 5.170 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)cc1 30943354 IQRHMAFXLAJRJE-SFHVURJKSA-N 463.405 5.801 0 40 JKAB COc1ccc(-c2nc(CSc3nc(O)c4c(n3)CCN(Cc3ccccc3)C4)c(C)o2)cc1 33287191 WOKRZRLAYHWNQQ-UHFFFAOYSA-N 474.586 5.005 0 40 JKAB COc1ccc(NC(=O)CSc2cc(C)nc(-c3ccc(C(F)(F)F)cc3)n2)cc1OC 33301536 GIEXQGIEWQGTSS-UHFFFAOYSA-N 463.481 5.219 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1Cl 33828638 PZKGUTFHCRNKHV-WSCWJOSJSA-N 493.427 6.733 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3cc(Cl)ccc3C)cc2Br)cc1 35240261 QPVVEEFHDKZNJJ-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CCc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)cc1 35400094 VEOJGSYEBDGXQP-UHFFFAOYSA-N 484.987 5.562 0 40 JKAB CCOc1ccc(NC(=O)CCCNC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)cc1 41157157 KHXOHWYVFZRSAP-UHFFFAOYSA-N 499.036 5.278 0 40 JKAB O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 44781993 UKHCGPFAZNKZQJ-UHFFFAOYSA-N 460.449 5.118 0 40 JKAB O=C(CCNC(=O)c1cnccn1)Nc1nc(-c2ccccc2Cl)c(-c2ccccc2Cl)s1 48344448 MXCZYPOBHPCNTJ-UHFFFAOYSA-N 498.395 5.333 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(C(C)(C)C)cc3)cc2)CC1 57316879 MADDSDVTRQWIRL-UHFFFAOYSA-N 479.665 5.475 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nc2ccsc2c1=O 57488847 ZSQYWRLBNMIYKI-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C=C12 61997015 OTJIEBRBPKGBEQ-AFFJLAOCSA-N 460.540 5.062 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccccc3C(C)C)Oc3ccc(C)cc32)cc1 64985912 FHYOEVROOVPVKS-RUZDIDTESA-N 464.587 5.022 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)N[C@@H](c1ccccc1)c1ccccc1Br 67192443 POKUOWSPWXFMBN-UIOOFZCWSA-N 474.398 6.666 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nccn2-c2ccc(C(=O)NCc3cccs3)cc2)cc1C 67206576 JHNQBJPFNXUUSH-UHFFFAOYSA-N 475.639 5.764 0 40 JKAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccccc4C(F)(F)F)ccn3n2)cc1 67261004 KIQYTECNBAFLPU-UHFFFAOYSA-N 482.506 5.012 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCC2)cs1)c1ccc(C(F)(F)F)cc1 72341226 YWWCLTNCJSUOIE-UHFFFAOYSA-N 499.558 6.551 0 40 JKAB CC12C(=O)C([C@@H](c3ccccc3)N[C@H]1c1ccccc1)[C@H](c1ccccc1)N[C@@H]2c1ccccc1 96182613 CRZYYNZUSNTEQP-NKHJYQNDSA-N 458.605 6.350 0 40 JKAB O=C1C[C@H](Sc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)C(=O)N1c1ccccc1Cl 96299644 CBFCNOHAMHPADJ-FQEVSTJZSA-N 480.376 6.028 0 40 JKAB CCOc1ccc(CCn2cnc3c(c2=N)[C@H](c2ccccc2)c2ccc(O)cc2O3)cc1OCC 101094555 ZNYVPLKLRICCAC-AREMUKBSSA-N 483.568 5.394 0 40 JKAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1ccccc1Sc1ccc(Cl)cc1)C(=O)C2 102715209 DYSBQIKMDLUQGL-OYHNWAKOSA-N 450.025 5.628 0 40 JKAB CCN(CC)P(=NC(=O)c1ccc(Br)cc1)(C1=C(O)CCCC1)N(CC)CC 102944126 LULSNSSGRQKGNE-UHFFFAOYSA-N 470.392 6.648 0 40 JKAB O=C(OCc1nnc(-c2ccccc2)o1)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2 103083305 GTNUBVSWNNKYIA-SDXDJHTJSA-N 465.534 6.190 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl 106971085 KGWMIEICSYFQIL-UHFFFAOYSA-N 491.629 8.153 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 138561246 AAUSPIGOXZBLJG-IYBDPMFKSA-N 463.748 5.155 0 40 JKAB Cc1ccc(COc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2Br)cc1 147154389 IAKWJMZNODOVQE-XKZIYDEJSA-N 477.383 5.107 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O)N1CCCCC1 205818589 HJJODCGVSYMJOU-WOJGMQOQSA-N 465.358 5.302 0 40 JKAB Cc1cc(Br)cc(Br)c1OCC(=O)n1cc(C=O)c2ccccc21 216853578 MCQRSEMBGXKSJR-UHFFFAOYSA-N 451.114 5.006 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1 222397721 JEOLUYFZBMWJQS-JOCHJYFZSA-N 489.454 5.085 0 40 JKAB CS(=O)(=O)N(CCCC(=O)NCc1ccc2ccccc2c1)c1cc(Cl)ccc1Cl 222782087 WVAFYRCWSSYUCP-UHFFFAOYSA-N 465.402 5.009 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 222788121 SGZSWSNYYFNKFH-HSZRJFAPSA-N 487.427 5.857 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223082768 AXNBGWNFVINVHI-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccc(C)cc1 223206917 QEERQQADNVUIQP-OALUTQOASA-N 491.495 5.572 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1 223241112 XGGVLCIGMFFVEP-RTBURBONSA-N 489.454 5.283 0 40 JKAB CC[C@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 223361641 QTKBKQUSZMQISJ-GBXCKJPGSA-N 474.667 5.166 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2cccc(Cl)c2)cc1 223409782 QBRITLVGFFFUBC-NRFANRHFSA-N 485.049 5.646 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 223411352 IPNBWFLDTPYFAD-SFHVURJKSA-N 487.427 5.859 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223794147 VAWROMYRYLAKLC-NRFANRHFSA-N 469.840 5.913 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223987429 BBNQXHKUQRSEOR-KAYWLYCHSA-N 481.625 5.625 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 224021684 CTRVBVUUGYLGME-DEOSSOPVSA-N 456.652 5.042 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 224078635 URRWSJBIHHELIJ-LJQANCHMSA-N 459.055 5.092 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224219108 HSCLQCNSGVWZPY-MUUNZHRXSA-N 470.657 5.709 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)c1 224314070 KVXFRBFPNLWDMT-VMPREFPWSA-N 474.633 6.819 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC2CCCC2)cc1OCC 224400088 PGGRFBRFNBCQGD-RUZDIDTESA-N 498.639 5.422 0 40 JKAB CCCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224488929 SJLLWVMNGBVWHD-OAQYLSRUSA-N 459.428 5.104 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 224543615 DXJGOCBJBMCCCA-QFIPXVFZSA-N 489.454 5.024 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224619751 XZTHFYWSWYHFPS-RPWUZVMVSA-N 461.974 6.186 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1ccc2ccccc2c1 224647393 CZCQDZQDENVYHP-UHFFFAOYSA-N 491.971 6.740 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)c(OC)c1 224823403 AXOWXBKSLDJPMD-LOSJGSFVSA-N 462.619 5.583 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)ccc1F 224910309 BNONRIRGUBTDHH-DNQXCXABSA-N 463.965 6.620 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccccc3Oc3ccccc3)o2)cc1 224913750 UPRMKKHCAVPTLU-UHFFFAOYSA-N 462.505 7.062 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224940686 WZAKNMHHNAJAKL-JOCHJYFZSA-N 465.421 5.124 0 40 JKAB CCOc1ccccc1NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224943498 LTRKDAJVZCAWKX-UHFFFAOYSA-N 463.331 6.422 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(F)cc1 224962724 RXWMXBOLHLLSLM-MHZLTWQESA-N 492.566 5.043 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224970970 HHVWKUKVCGNWFB-QHCPKHFHSA-N 495.516 5.849 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225084127 PRTCKSAMNQTWLF-VXKWHMMOSA-N 485.628 5.221 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1Cl 225121040 FTBMRDDIARZZPH-UXHICEINSA-N 491.469 6.222 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 225195391 SNJFVPFWMCUAJM-NRFANRHFSA-N 467.462 5.560 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 225254754 RHSJASYCKQBDMW-OAQYLSRUSA-N 451.007 5.046 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 225277582 HHVYUKRXDLQFRB-DEOSSOPVSA-N 475.460 6.182 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 225296614 IRFLKPBPQCFBSN-RUZDIDTESA-N 489.487 6.409 0 40 JKAB CC(C)C[C@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccccc1 225494866 WOZIQAGWERYGRH-SANMLTNESA-N 458.671 7.289 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225622787 DPVGQOCORBFCOQ-INIZCTEOSA-N 498.410 5.049 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1 225690894 FCJGKVQWOCSHEE-KAYWLYCHSA-N 481.625 5.182 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1C 225745409 CGWZQMRJXAVXGV-MHZLTWQESA-N 472.629 5.095 0 40 JKAB Cc1cccc(C2(NC(=S)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)CCCC2)c1 225865602 YCCNBPSPINQNLJ-UHFFFAOYSA-N 470.682 7.279 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(N2CCCCC2)cc(N2CCCC2)n1 225982237 WHZMTWYBNLXMKH-UHFFFAOYSA-N 478.710 5.256 0 40 JKAB C[C@@H]1CC[C@@H]2[C@H](CC[C@@H](C)N2C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)C1 248335459 MXFPPEOATZCSBR-BZSOYRFXSA-N 456.512 5.844 0 40 JKAB C[C@H](CCC[C@](C)(O)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253609421 UUJFMJBANZOMSO-XZHAUPBBSA-N 464.734 7.640 0 40 JKAB COc1ccc(-c2nc(N3CCc4ccccc4[C@@H]3c3cccc(OC)c3)ncc2C(=O)O)cc1 257221760 DQKJPSOCMUAZTG-SANMLTNESA-N 467.525 5.011 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c(C)c1 408535806 WQPSLIVLQNLNRG-UHFFFAOYSA-N 493.412 5.737 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(OC)c(NC(=O)c4ccccc4)c3)ccc21 408589702 FBRWYSVVIHMFLV-UHFFFAOYSA-N 499.592 5.876 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1Cl)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408662409 RMINVMFKDXBMNC-LMHXZZLNSA-N 454.740 5.438 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(C(=O)Nc5ccccc5)c4)c3)C(=O)[C@@H]2C1 408677841 FFGWYPMFBTUUQA-LOSJGSFVSA-N 479.536 5.037 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccccc2)cc1 408693687 BWMCOWMEAFJJKB-UHFFFAOYSA-N 463.335 5.348 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2ccc(F)cc2)c1 408694981 NGNQUENYDNBMCX-UHFFFAOYSA-N 464.500 6.426 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408698324 PEXZYBHHDZRRIN-UHFFFAOYSA-N 493.781 7.300 0 40 JKAB CCN(c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1)S(=O)(=O)c1ccc(SC)cc1 408700161 BKJCZOQLMLBOHR-UHFFFAOYSA-N 495.453 6.183 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1Cl 408703704 XDHRNLZAXGALLC-UHFFFAOYSA-N 470.205 5.485 0 40 JKAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1)c1ccccc1 408998670 NMRDUBMYOYHTTD-HXUWFJFHSA-N 457.755 5.082 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2F)cc1 409116672 LVUQCPNSOAQCFZ-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(OC)cc2)C1=O 409152971 GVAKOUWMRHWTIF-JLPGSUDCSA-N 490.581 5.702 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc(Oc3ccccc3)cc2)cc1 409173366 POSULBRALRRSQW-MGBGTMOVSA-N 496.610 8.153 0 40 JKAB Cc1sc(NC(=O)CCC(=O)c2ccc(C(C)C)cc2)nc1-c1ccc(Br)cc1 409204970 DTISJZGXYRZZLX-UHFFFAOYSA-N 471.420 6.606 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccccc2C)cc1 409270281 OQQLWAGYJVNZFV-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Br)C1=O 409348647 OBNAESCAKAJDTI-LICLKQGHSA-N 495.782 5.176 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)o2)cc1 409352501 WGKMASGPMIXLDM-HMAPJEAMSA-N 490.606 5.360 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C2=O)c1 409361942 RDLHOGCVBLCDSE-MYYYXRDXSA-N 481.577 5.673 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(F)c(Cl)c1)c1cn(CCC(C)C)c3cccc(c13)N2 524734936 KOPUOSCQPJUBNU-HSZRJFAPSA-N 465.956 5.680 0 40 JKAB COc1ccccc1CN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)cc1)O2 585267479 NRHMCCMHJFODRZ-MUUNZHRXSA-N 493.987 5.402 0 40 JKAB CC(C)CNC(=O)c1cnc(N(C)CCc2ccccc2)nc1CCc1ccc(C(C)(C)C)cc1 585268357 ZTXLLOOZBISHEA-UHFFFAOYSA-N 472.677 5.624 0 40 JKAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3cccc(OCCCn4nc(C)cc4C)c3)CC2)c1 585271743 NLVCAJCRAYKNSI-UHFFFAOYSA-N 498.067 5.337 0 40 JKAB COc1cccc(C(=O)N2CCCCCCN(Cc3cc4ccccc4n3C)Cc3ccccc32)c1 643563539 ZICUEUJYLBZSAJ-UHFFFAOYSA-N 481.640 6.410 0 40 JKAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCC3CCCC3)Cc3ccccc31)N2CC1CC1 643577519 QNMZEMNYMYCMML-SXOMAYOGSA-N 465.682 5.375 0 40 JKAB Cc1ccccc1CCNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643585090 ZMQCIUWYAHYDDD-UHFFFAOYSA-N 484.644 5.063 0 40 JKAB O=C1C[C@@H]2CCN(Cc3ccccc3Cl)C[C@@H]2CCOc2ccc(-c3ccccc3)cc2N1 1534646422 LDGKKSWOEIKCOH-GOTSBHOMSA-N 461.005 6.256 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 686628 PYHIZNNFXLGGOZ-UHFFFAOYSA-N 493.658 5.855 0 40 JKAB CC(=O)Nc1ccc(S(=O)(=O)n2nc(-c3ccc(Cl)cc3)nc2SCc2ccccc2)cc1 729685 BULDRHVWQNZOOC-UHFFFAOYSA-N 499.017 5.086 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCCCC4)c(Cl)c3N2)cc1 866971 BRRQZDUDQMAJCQ-HOTGVXAUSA-N 456.896 5.222 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)Nc2ccc(C)cc2)c1C 871438 OZHLWBAPBCAJSG-UHFFFAOYSA-N 486.977 5.383 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 875317 HLGINKKSEQWDMZ-LJQANCHMSA-N 459.590 5.614 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)N[C@@H](C)c2ccccc2)cc1 884135 DXBNQPWYUHGJCD-NRFANRHFSA-N 485.653 5.791 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N[C@@H](C)c3ccccc3)n2)cc1OC 919896 ISUDAOSULXPQSP-AWEZNQCLSA-N 477.508 5.149 0 40 JKAB COc1ccccc1-c1ccc(Cn2c(C)nc3ccc(NC(=O)C(C)(C)C)cc3c2=O)cc1 1331519 MRBDRGFECSYMSI-UHFFFAOYSA-N 455.558 5.413 0 40 JKAB Cc1cccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)Nc2ccc(Cl)cc2)c1 1352866 AJURMUCEYBTRHX-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB Cc1cc(C)c2c3ccccc3n(CCNC(=O)C[C@@H]3[C@H](c4c(C)[nH]c5ccccc45)C3(C)C)c2n1 1404475 AOFRJTQEOJQTDE-RNWIMVQKSA-N 478.640 6.542 0 40 JKAB COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC[C@H](C(C)(C)C)C3 1800363 WUPUAGJCXNXPQX-HNNXBMFYSA-N 456.633 5.172 0 40 JKAB Cc1cc(C)c(C)c(OCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 1867373 MGTOKGJLCSHYTJ-UHFFFAOYSA-N 461.005 6.891 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccccc1CCc1ccccc1 1903573 FWUCVNUBFHMTLE-UHFFFAOYSA-N 473.569 6.768 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Br)cc3)c12)OC1CCCCC1 1911883 OYFVEIGCCZACBJ-UHFFFAOYSA-N 463.422 6.089 0 40 JKAB CCCC[C@@H](NC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 2113989 MRNMWKGFVUIVFX-HXUWFJFHSA-N 455.551 5.146 0 40 JKAB biogenic CCOc1ccccc1-c1nc(C(=O)NCc2ccc(OC)cc2)cc2c1[nH]c1ccccc12 2121023 XEAQYOMZTLNFIS-UHFFFAOYSA-N 451.526 5.720 0 40 JKAB biogenic Cc1sc2nc(SCc3ccccc3Cl)nc(SCc3ccccc3Cl)c2c1C 2180976 XGXLFRUJFVBCRH-UHFFFAOYSA-N 477.507 8.200 0 40 JKAB COC(=O)CN1C(c2cccc(Cl)c2)=Nc2ccc(Br)cc2[C@H]1c1ccccc1 2289344 LPNVLIQZQKBTLM-JOCHJYFZSA-N 469.766 5.759 0 40 JKAB COc1cccc(NC(=O)c2c(-c3ccc(F)cc3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)c1 2354119 FIOVATVLKNWFHZ-UHFFFAOYSA-N 493.582 7.120 0 40 JKAB CC[C@@]1(C)Cc2nc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4C)c(=O)c3cc2CO1 2355635 SNFCPUHUIPDJJO-NDEPHWFRSA-N 485.609 5.306 0 40 JKAB O=C(Nc1ccccc1)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(F)cc4)cn13)CCCC2 2405572 NGOCHVSPSRQGFY-UHFFFAOYSA-N 483.974 7.456 0 40 JKAB CCc1cc(I)ccc1NC(=O)c1cc(Cl)cc(Cl)c1OC 2594416 ZSJRUXITPPXCHE-UHFFFAOYSA-N 450.103 5.421 0 40 JKAB COc1ccc([C@@H]2NC(=S)N(c3ccccc3)C(c3ccccc3)=C2C(=O)Nc2ccccc2)cc1 2616112 XVCOTKSUQRINAW-MHZLTWQESA-N 491.616 6.181 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c1C 2623911 XPVDWPJOQVFALS-QGZVFWFLSA-N 466.632 5.597 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)c1C 2630562 ROHLSMRTEOVDOS-HXUWFJFHSA-N 474.630 5.843 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(Cl)cccc3Cl)n2-c2ccccc2C)cc1 2684477 BVAOQAYDMRPZKP-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nc2c1Cc1cccc(OC)c1O2 2693263 SJOGDVSCXUOWPN-UHFFFAOYSA-N 485.565 5.588 0 40 JKAB O=C(Nc1ncn(Cc2ccccc2)n1)c1ccc(COc2ccc(Cl)cc2Cl)cc1 2796254 ROABEDQXEPIAMU-UHFFFAOYSA-N 453.329 5.465 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(F)ccc2F)c1 3226029 FMRBOOMNYHLXGF-UHFFFAOYSA-N 450.894 5.086 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)NCCc1ccccc1 3247219 BRECDLIBXJZYOP-UHFFFAOYSA-N 458.945 5.379 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3ccccc3N3CCOCC3)c3ccccc3n2)cc(OC)c1OC 3249204 DLZBWWCRAZDVGG-UHFFFAOYSA-N 499.567 5.017 0 40 JKAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(=O)Nc2ccccc2F)c(C)c1 3271727 ZZQBEPUIWHRYMH-UHFFFAOYSA-N 496.611 6.498 0 40 JKAB Cc1cccc(-n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc3ccccc3c2=O)c1C 3273638 ZYYMPLXPGKFMGH-UHFFFAOYSA-N 497.664 5.576 0 40 JKAB O=c1c2ccccc2n2c(SCc3csc(-c4ccccc4)n3)nnc2n1-c1ccccc1 3286081 HLDZSYPSINYASW-UHFFFAOYSA-N 467.579 5.449 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nnc2-c2ccccc2)cc1C 3320906 NLGIFUGSXSXONZ-QFIPXVFZSA-N 470.642 5.781 0 40 JKAB O=C(Nc1nc(-c2ccccc2Cl)cs1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 3428860 LXELAHVDHPXDDA-FQEVSTJZSA-N 463.946 5.262 0 40 JKAB CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Br)cc2)s1 3643772 OCEWKKPZEGMYGF-KRWDZBQOSA-N 482.359 5.280 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccc(-c2ccc(Cl)cc2)o1 3767946 CFFWVQBSMMUXPI-UHFFFAOYSA-N 464.908 7.814 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 4109820 QSSYDBZFLKKCGO-UHFFFAOYSA-N 465.541 5.611 0 40 JKAB O=C(C[C@H](C(=O)O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(C2CCCCC2)cc1 4117575 KXTJWJTZWMNLEA-XMMPIXPASA-N 454.998 5.236 0 40 JKAB Cc1cccc([C@@]2(C)CC(C)(C)N(C(=O)CSc3nc4ccccc4o3)c3ccccc32)c1 4181396 BSZCIDVIPLQDGD-MUUNZHRXSA-N 456.611 6.750 0 40 JKAB COc1ccc(CCN2[C@@H](CC(=O)c3ccccc3)CCC[C@@H]2CC(=O)c2ccccc2)cc1 5082453 AMSBWFOEIREWJZ-KAYWLYCHSA-N 455.598 6.007 0 40 JKAB Nc1c(C(=O)Nc2ccccc2-c2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 6474495 XBQOPFUILAYMRD-UHFFFAOYSA-N 497.623 8.132 0 40 JKAB CCCC[C@@H](C(=O)Nc1ccccc1Cl)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 6481425 XOTFFIWDOBKWQA-MJSQZNGASA-N 499.010 5.730 0 40 JKAB CCN(C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)c1nc(-c2ccc(C)cc2)cs1 6512426 LUVLVNZTXVPWIF-UHFFFAOYSA-N 458.612 6.494 0 40 JKAB O=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2)c1ccccc1Br 8445666 OKYXOFKCHDTKCA-UHFFFAOYSA-N 469.404 6.284 0 40 JKAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810256 HTOIRPULWMJQFU-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB CC(C)OC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1 8812545 QDPWKMVVFUBPRH-UHFFFAOYSA-N 453.564 5.330 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NC2CCCCC2)cc1 8818828 LUEBHUVSXSAFFB-JLPGSUDCSA-N 497.422 6.782 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc1Cl 8831762 MOZZQQSEHTZJIX-ZDUSSCGKSA-N 452.407 5.508 0 40 JKAB CCN1CCN(c2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2Cl)CC1 8898316 HROLWUDXDFAIAM-UHFFFAOYSA-N 493.076 5.127 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)Nc1ccc(C(=O)OC2CCCCC2)cc1 8904101 HDXDXBRDSKYURU-BMRADRMJSA-N 494.385 6.851 0 40 JKAB Cc1nc2sc3c(SCc4ccc5ccccc5c4)ncnc3c2c2c1COC(C)(C)C2 8914663 AUUPKEZIIAYNJW-UHFFFAOYSA-N 457.624 6.845 0 40 JKAB O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 9063693 NUEGFOLXMPMMLC-UHFFFAOYSA-N 472.004 5.392 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)NCCc3c[nH]c4ccccc34)[C@H]2c2cccs2)cc1 9125379 KENNHZGGBZEVEL-GJZUVCINSA-N 457.599 5.381 0 40 JKAB Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9184839 HXYUHXYAEYHZFZ-WMZHIEFXSA-N 483.749 6.074 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccc(Cl)cc5)nc4c32)cc1OC 9191709 XURXKOXFOSBFDA-JOCHJYFZSA-N 486.915 5.453 0 40 JKAB CCCc1nnc2n1N[C@@H](c1ccc(OCC)cc1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9239462 LAOKWPPLNHMFHT-PMACEKPBSA-N 491.539 5.046 0 40 JKAB C[C@@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12 9245761 BFSCGXZUYUSWCS-QZTJIDSGSA-N 477.609 5.798 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2ccc(C)c(C)c2)cc1 9309101 QKCMCTIBSLECLU-UHFFFAOYSA-N 488.613 5.511 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nc4cc(Cl)ccc4c(=O)n3C3CCCC3)[nH]c(=O)c2c1C 9317088 HDJLSDAUJPEOQS-ZDUSSCGKSA-N 487.050 5.933 0 40 JKAB CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1cccc(C(F)(F)F)c1 9390804 USMUOJMVUYVGER-UHFFFAOYSA-N 478.540 5.328 0 40 JKAB Fc1ccccc1[C@@H]1c2cccn2CCN1C(=S)Nc1ccc(I)cc1 9391120 HUXJTUSIMWQRSU-LJQANCHMSA-N 477.346 5.034 0 40 JKAB Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)CCC(=O)O)[C@H](c4cccs4)C3)c(-c3ccccc3)c2c1 9427746 JUESWOGYRKVZQF-NRFANRHFSA-N 485.565 5.108 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2Cc1ccccc1 9435388 BLSOBWRMFFRNPF-UHFFFAOYSA-N 499.007 5.521 0 40 JKAB COc1ccc(NC(=O)CCCc2nc3ccccc3s2)cc1NS(=O)(=O)c1ccc(F)cc1 9476895 JMPCQMGYKCTGAF-UHFFFAOYSA-N 499.589 5.206 0 40 JKAB Cc1cc(CSc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)no1 9504057 OLWZSXYMCZDDLU-QZTJIDSGSA-N 499.658 5.194 0 40 JKAB COc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc(OC)c1OCc1ccccc1 9619619 LPDZXUXZXMICEV-UHFFFAOYSA-N 488.609 5.912 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2[C@H](C)N2CCCCC2)cc1 9669734 CUXHSQLACHIBNN-SFHVURJKSA-N 483.613 5.001 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc2ccc(O)cc2o/c1=N\Nc1ccccc1 9763196 OXBVZSIKTJJJER-ROMGYVFFSA-N 450.292 5.081 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1Cl 9848712 IHTMGWAICUQANN-UHFFFAOYSA-N 476.216 6.309 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 9892762 CLEPPJITQJQBHT-LJQANCHMSA-N 453.550 5.415 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccccc4Br)ccc3o2)cc1Cl 9907233 ZTWSTACUEDWFIZ-UHFFFAOYSA-N 457.711 6.172 0 40 JKAB Cc1cccnc1N(C(=O)c1sc2ccccc2c1Cl)C(=O)c1sc2ccccc2c1Cl 10119475 UXUFSFAKMGMSIJ-UHFFFAOYSA-N 497.428 7.613 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1 10140943 JECSANSMTHFPGZ-QHCPKHFHSA-N 493.526 5.072 0 40 JKAB Cc1c(-n2c(-c3ccc(Cl)cc3)cs/c2=N\Nc2ccccc2)c(=O)n(-c2ccccc2)n1C 11847380 QXUVCCMLYPUPSF-WCTVFOPTSA-N 488.016 5.585 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](NCCCn1ccnc1)c1ccccc1 12566501 UIXYDSKZHXKBFV-DEOSSOPVSA-N 488.613 5.148 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OCC(=O)Nc3ccc(OCC)cc3)cc12 12587337 XKFHWQDZGNRCDR-UHFFFAOYSA-N 472.541 5.532 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1nc(-c2ccccc2)cs1 12592920 RSJCAOPNKZTEMK-CQSZACIVSA-N 467.645 5.508 0 40 JKAB Cc1ccc(C)c(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)NCc2ccco2)c1 12600151 GQFKJVDCPQANTB-UHFFFAOYSA-N 451.979 5.811 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)C1(c2ccccc2F)CCCC1)c1ccccc1 12604185 KPIFJFWLGYWBLY-VWLOTQADSA-N 461.533 5.959 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccccc1 12629027 AAEGNYXEMXGGNT-UHFFFAOYSA-N 486.593 5.586 0 40 JKAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCC[C@H]1Cc1ccccc1 12756527 SHEFKNCRGXRVEV-NQIIRXRSSA-N 489.666 5.507 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)NC12CC3CC(CC(C3)C1)C2 12780023 INXCVMRZIYCDOY-CSNVJCEJSA-N 462.413 5.065 0 40 JKAB Cc1sc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)nc1-c1ccc(F)c(F)c1 12812805 VLRXXTRJINISDX-UHFFFAOYSA-N 459.562 5.058 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc2ccccc2c1 12868501 OQTLESROZHFOHD-WJOKGBTCSA-N 457.529 6.000 0 40 JKAB CCOc1ccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(C)c(C)c2)cc1OCC 12871660 XDJKHNKTELCJGD-UHFFFAOYSA-N 493.629 5.358 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(-n3nc(SCc4ccccc4)sc3=S)cc2)c(C)c1 12908649 QBBISLJBFIGNLI-UHFFFAOYSA-N 477.680 7.133 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)Nc3ccc(N4CCCCC4)cc3)cc12 13026928 INGLXLKYCLJISK-UHFFFAOYSA-N 498.579 6.284 0 40 JKAB CC(C)CN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1nc2ccccc2s1 13100679 YZFPWUBUIOLGCM-UHFFFAOYSA-N 479.627 5.424 0 40 JKAB CCc1sc2nc(S[C@@H](C)C(=O)N3CCC(C)CC3)n(-c3cccc(OC)c3)c(=O)c2c1C 13139585 AXDLXLSEQUHGLW-KRWDZBQOSA-N 485.675 5.066 0 40 JKAB CCOc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2cc(OC)ccc2OC)cc1 13146140 ZCHSORNKOYEOLO-UHFFFAOYSA-N 463.939 5.349 0 40 JKAB CCN(CC(=O)Nc1cccc(OC)c1)CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 13149014 ONWOXULFYBBRTP-UHFFFAOYSA-N 467.953 5.040 0 40 JKAB O=C(CSc1nnc(NCc2ccccc2)s1)N1CCC[C@H](c2nc3ccccc3s2)C1 13164554 GNDYJDJZJXERAF-KRWDZBQOSA-N 481.672 5.258 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)c1OC 13497840 IJQUXOUGATYVCX-SANMLTNESA-N 492.641 5.450 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)[C@H](c2nnnn2C(C)(C)C)C(C)C)cc1 13499067 IISFOIVAAPWBOI-SANMLTNESA-N 486.664 5.594 0 40 JKAB COc1cccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 13502317 SLRRSZIPBPKJQU-VWLOTQADSA-N 461.537 5.066 0 40 JKAB Cc1cccc(C(=O)N2CCc3cc(-c4nc(NC(=O)CNc5ccccc5)sc4C)ccc32)c1 13564990 IECHBGSPXNNYAZ-UHFFFAOYSA-N 482.609 5.680 0 40 JKAB COc1cc(-c2nc(CCNC(=O)c3ccc(-c4ccccc4)cc3)cs2)cc(OC)c1OC 13592475 JUUYOJFBWNFNMX-UHFFFAOYSA-N 474.582 5.475 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)n2)cc1 14274200 NEACCTPTJHMYAB-UHFFFAOYSA-N 475.595 5.525 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 15225510 ZFCKXPCJDXRVOV-AWQFTUOYSA-N 489.380 5.596 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15999236 UOSACKSXACPQQM-CBPXPLCBSA-N 495.387 5.453 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2Cl)CC1 16575019 PDIFAJZPGMGSEL-UHFFFAOYSA-N 490.047 5.805 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(N)c(S(=O)(=O)c3ccc(F)cc3)c3nc4ccccc4nc32)cc1 16778270 PUUQQAMATZCZBY-MRXNPFEDSA-N 474.561 5.641 0 40 JKAB O=C(/C=C\c1ccccc1)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 16790903 ZLZQTGPGCUPNJE-CLEWGBKMSA-N 478.832 5.652 0 40 JKAB COc1ccc2c(c1)CC[C@H]1C(C(F)(F)F)=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@@H]21 16957333 RKJWGINWNACUPG-MJGOQNOKSA-N 463.912 6.514 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(-c2ccccc2)cc1 17083449 ZXSQSHGCAGZCNK-LJAQVGFWSA-N 467.952 6.014 0 40 JKAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1 18010688 LSOWSSNQULASJV-ZLNRFVROSA-N 499.350 5.062 0 40 JKAB O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 20353398 NPRRPXQZXVHTGB-UHFFFAOYSA-N 490.412 5.212 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 20489901 MNMFNUXWKMODJF-INIZCTEOSA-N 491.034 5.577 0 40 JKAB Clc1ccccc1-n1cc(-c2ccccc2)c2c(NCc3ccc4c(c3)OCO4)ncnc21 21798110 XJKNCTFEQIJJPG-UHFFFAOYSA-N 454.917 6.082 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1ccccc1OCc1ccccc1Cl 22110551 NAFJBICAGJOOOQ-UHFFFAOYSA-N 452.967 5.592 0 40 JKAB CN(C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)C1CCCCC1 22430021 YDGZKDYVOJYOOK-UHFFFAOYSA-N 488.959 5.345 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 22522452 RXRNWFUAGVJYPP-INIZCTEOSA-N 458.967 5.031 0 40 JKAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc(C(C)(C)C)cc1 22522663 AOOWEBIFVDIVJI-QGZVFWFLSA-N 471.022 5.929 0 40 JKAB C[C@@H](c1nnc(SCc2noc(-c3ccc(Cl)cc3)n2)n1-c1ccc(F)cc1)N(C)C 28187046 OJZXQYHEBCXYJK-ZDUSSCGKSA-N 458.950 5.025 0 40 JKAB CCc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)N2CCCCC2)cc1 28402833 NGWKKNODHAJBRE-JOCHJYFZSA-N 452.982 5.274 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 28606402 SBRGNFHJHBULDT-UHFFFAOYSA-N 489.910 5.732 0 40 JKAB COc1cc(CN(C)C(=O)c2cnn(-c3ccc(C)cc3)c2C(F)(F)F)ccc1OC(F)F 29506003 LUAPWCNBPJPAOT-UHFFFAOYSA-N 469.410 5.082 0 40 JKAB COc1ccccc1-n1c(-c2cccs2)nn(CN2CCO[C@@H](c3ccc(F)cc3)C2)c1=S 29894463 UAXRENZMVDHOMA-OAQYLSRUSA-N 482.606 5.310 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(OC)cc3s2)cc1Cl 32127174 CEYJPYYECQCHNF-UHFFFAOYSA-N 456.376 5.137 0 40 JKAB CCOC(=O)[C@@H]1c2cnc(Nc3ccc(C)c(Cl)c3)n2C(=O)N[C@@H]1c1ccc(C(C)(C)C)cc1 32936469 ANXJJVVYMFCOSC-FGZHOGPDSA-N 480.996 5.845 0 40 JKAB Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2ccccc2c(=O)n1Cc1cccs1 32984777 MOXXSIDZBYTNAO-UHFFFAOYSA-N 480.014 6.415 0 40 JKAB Cc1c(Cl)cccc1NC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1 33018262 BHFMGVDQHUBAFQ-UHFFFAOYSA-N 483.018 6.633 0 40 JKAB COc1ccccc1-c1noc(Cc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)n1 33298272 QYZBYKQONORDIN-UHFFFAOYSA-N 451.891 5.219 0 40 JKAB CCc1ccccc1NC(=O)c1cc(I)c(OC)c(OCc2ccccc2)c1 33370279 WPBZKMWYOXVONA-UHFFFAOYSA-N 487.337 5.694 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccc(-c2ccc(Cl)cc2)o1 33787537 DFQSYWTVADHBCJ-UHFFFAOYSA-N 474.413 6.371 0 40 JKAB O=c1c2c(ncn1Cc1ccccc1Cl)c1cc(F)ccc1n2Cc1cccc(Br)c1 35400563 PWJOXSDAEPGEQO-UHFFFAOYSA-N 496.767 6.003 0 40 JKAB Cn1nc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1NC(=O)COc1ccc2ccccc2c1 35683182 LRHBBGBHIBYDNV-UHFFFAOYSA-N 484.537 5.110 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccc(C(F)(F)F)c2)N2C[C@@H](C)C[C@H](C)C2)c1C 36405667 YIYHGBBJAPVMAK-PBPSECFOSA-N 490.591 7.296 0 40 JKAB COc1ccc([C@H]2CCCN2CC(=O)N2CCc3sccc3[C@H]2c2cccs2)c(OC)c1 36436179 PNRVGKMHCGSUKM-NLFFAJNJSA-N 468.644 5.138 0 40 JKAB CC[C@H](C)C[C@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CC[C@H]1C 38563014 FVYDVAOTXPELMH-VTLBJKGQSA-N 453.623 6.338 0 40 JKAB endogenous,in-man Cc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccc(Oc5ccccc5)cc4)cnc23)cc1 38651744 MANPAFIMPQWWOX-UHFFFAOYSA-N 467.550 5.864 0 40 JKAB O=C(CCC(=O)c1ccccc1)Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1 39750345 WWQCVISRVSFSCK-UHFFFAOYSA-N 456.527 5.059 0 40 JKAB Cc1cc([C@@H]2CCCN2C(=O)Nc2ccc(C)c(NC(=O)N3CCC[C@@H]3c3cc(C)no3)c2)on1 40123048 VOKROYAFIRNCIX-LEWJYISDSA-N 478.553 5.326 0 40 JKAB Cc1cc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)n2-c2ccc(F)cc2)no1 44087187 FZMAAGIRCUUBEJ-UHFFFAOYSA-N 487.354 5.468 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)c(C)c1 44165788 JXOKKMHRARXSKJ-UHFFFAOYSA-N 475.643 5.305 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccc(C)cc2)cc1 44900720 PDWKQTNBCQXHOQ-HHHXNRCGSA-N 494.657 5.493 0 40 JKAB Cc1cc(-n2nnc(C(=O)OCc3cccc(C(F)(F)F)c3)c2C)ccc1Br 45900500 VKUJFPRMZDUNAS-UHFFFAOYSA-N 454.246 5.022 0 40 JKAB COc1ccc(S(=O)(=O)c2cnc3cc(OC)c(OC)cc3c2Nc2ccc(Cl)cc2)cc1 49421536 RWPALIXJGIVCGI-UHFFFAOYSA-N 484.961 5.490 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1 57313335 BEULFFJTRYQKCW-UHFFFAOYSA-N 496.224 6.131 0 40 JKAB COc1cc(NC(=O)C(C)(C)Oc2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1Cl 57315721 BRWVCLPPAOOFCJ-UHFFFAOYSA-N 495.019 6.695 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(Cl)c(Cl)c1 57327588 GKACIGTYKHTARG-UHFFFAOYSA-N 457.342 5.001 0 40 JKAB Cc1ccc(/C=C/C(=O)Nc2ccc(N(Cc3ccccn3)C(=O)/C=C/c3ccc(C)o3)cc2)o1 58085082 OMMPNQUGTMFZRG-YXLFCKQPSA-N 467.525 5.783 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2s1 59294084 SIXZNXIBNXHYKP-UHFFFAOYSA-N 468.991 5.578 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(S[C@H](C)C(=O)Nc4nccs4)sc3c2)cc1 59489621 KVXNSNMUHMJFKU-CYBMUJFWSA-N 454.602 5.433 0 40 JKAB O=C(Cc1sc(-c2ccccc2)nc1-c1cccs1)Nc1ccccc1OCc1cscn1 62595015 YUOIRRQQRXUAEF-UHFFFAOYSA-N 489.647 6.755 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4cc(Cl)ccc4C)nccn3n2)cc1 67290377 ZFMWBPRQDXTXGV-UHFFFAOYSA-N 452.967 5.488 0 40 JKAB Cc1cc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)ccc1Cl 67292575 LOBICIRCBLTVGV-IFMSOTMUSA-N 475.770 5.298 0 40 JKAB COc1ccc(COC[C@@H](CNC(=O)c2cc(C)cc(C)c2)OC(=O)c2cc(C)cc(C)c2)cc1 69508478 UGDPWTRPYFGDDI-HHHXNRCGSA-N 475.585 5.101 0 40 JKAB CC(=O)O[C@@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)C1(C)C 72330371 CQQNBMVDVWGBMD-UMCCPILVSA-N 468.766 8.740 0 40 JKAB biogenic O=S(=O)(Cc1ccccc1)N1CCC[C@]2(CCCN2Cc2ccc(-c3ccccc3)cc2)C1 96214612 WHTGPUVNEWDLOY-MUUNZHRXSA-N 460.643 5.314 0 40 JKAB O=C(CSc1nnc(-c2ccco2)o1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96465800 WHVMVVFNZCZVIF-HQCWJRAXSA-N 476.514 5.431 0 40 JKAB C[C@@H](C(=O)Nc1cccc(I)c1)c1cccc(C(=O)c2ccccc2)c1 98073306 CRULWWHFFAKYEJ-OAHLLOKOSA-N 455.295 5.264 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(O)=C2[C@H]1c1cccs1 100426351 HMONIMRXFALQGK-DNOBIOAJSA-N 458.583 6.717 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 100740615 VCYUQBBWVZLXJB-PDPQZYGGSA-N 475.588 6.101 0 40 JKAB C[C@H](O)c1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)c1 101193080 VBVSMZMCPRYGGR-OYYNGEPBSA-N 464.875 5.502 0 40 JKAB COc1cc([C@H]2C3=C(O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3nc(C)nn32)cc(OC)c1OC 102621733 SXVPOQJNHLJZHE-CMJOXMDJSA-N 480.952 5.331 0 40 JKAB CCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(OC)c(OC)c1OC 102695522 YWHSNRIOPOUGQC-RUZDIDTESA-N 478.589 6.305 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(O)=C2[C@@H]1c1ccc(OC)c(OC)c1 102788872 HDHAPOSOUVHWBS-JMQGSBJISA-N 472.541 6.257 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)nnc2-c2cccc(C)c2)cc1 102990439 LNMOSJPRMDYDRX-DFHRPNOPSA-N 490.673 5.771 0 40 JKAB BrC1(Br)[C@H]2C[C@]34CCCC[C@]3(C[C@@H]21)C4(Br)Br 104038842 POTPGOCQLWBNLK-AXTSPUMRSA-N 477.860 5.559 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccccc2CSc2nc3ccccc3o2)cc1)NC1CC1 105736394 BMCMIZUXFDRDCL-UHFFFAOYSA-N 458.543 5.656 0 40 JKAB O=C1S/C(=C\c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1ccc(Cl)cc1Cl 106700490 KGBXSPKLOUXBCF-ZWSORDCHSA-N 482.186 6.474 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCc1ccc(Cl)cc1 107042790 MQSHWNPAGAVZSP-UHFFFAOYSA-N 499.207 7.485 0 40 JKAB CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccccc1F 108149223 CILBYZFNBKIGNN-UHFFFAOYSA-N 464.606 5.297 0 40 JKAB CC(=O)OC[C@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 118918054 SYAZYBRDBNTORM-SJKWPEGOSA-N 498.704 6.759 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@@]32O)C1 118928650 HBBIEMCOJSVLBY-AHXXYKMISA-N 474.726 6.579 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C 118929349 IQSIHGTXMZKONQ-UBJQIKGNSA-N 490.681 5.708 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccc(OC)cc1 216433177 ZFNFMUXXQQBZIQ-XMMPIXPASA-N 466.603 5.302 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC)cc1 222733556 HFTGTMFDDGHHCS-AREMUKBSSA-N 497.466 5.875 0 40 JKAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 223018411 BGMHNFXHPXONNX-SANMLTNESA-N 492.641 5.086 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223065733 UOSHVROWPNMJDT-ZWKOTPCHSA-N 465.421 5.321 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1C(C)C 223310780 JWAGUVGEWZMVHY-NRFANRHFSA-N 474.667 5.167 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 223362694 TYEJVMHHBRCDQZ-NRFANRHFSA-N 481.489 6.198 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 223374150 VTLNWLNGDMQWKP-GOSISDBHSA-N 493.475 6.003 0 40 JKAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1 223488787 XCXCWYCXBYRCSD-HNNXBMFYSA-N 451.394 5.100 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 223515309 BGWIHRPOUZLUBD-IBVKSMDESA-N 497.466 6.091 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 223658757 GXWFVCPAYPWIMU-HSZRJFAPSA-N 479.061 5.744 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223852935 HGTLWSPLRXWPMQ-FQEVSTJZSA-N 457.014 5.284 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 223901340 FKIYNTWOKAFSOI-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223974377 OALLMOUACBDDOK-KRWDZBQOSA-N 463.405 5.157 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1cccc2ccccc12 224307394 FFGHACNJVHUWIF-UHFFFAOYSA-N 485.889 7.352 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224437410 FGZPICFDLVOVCD-IBGZPJMESA-N 476.231 5.786 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 224439669 YJMXIPBQZKDZJV-NRFANRHFSA-N 467.462 5.479 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccc(C)c(C)c1 224621897 XSQYTCQBGFKMCG-UHFFFAOYSA-N 477.910 7.206 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224630914 HNLUSRPHKSINGP-SANMLTNESA-N 493.047 5.446 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccn(C(C)C)c3)cc2)cc1 224695106 IZQMHXYGHWGQRT-SVBPBHIXSA-N 468.626 6.742 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224912082 VZKPQBQGQUNXRQ-ZDUSSCGKSA-N 476.231 5.786 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)c2cc(C)cc(C)c2)cc1 224944024 ILFZXEZZCMTRQT-UHFFFAOYSA-N 491.657 5.436 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1C(=O)N1CCCCCC1 224964039 YDWORBVKAFWAPR-UHFFFAOYSA-N 487.691 5.216 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCc1ccc(OC)c(OC)c1 225061634 NURLQJJEFFJXPF-VWLOTQADSA-N 480.649 5.201 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225125979 ROTDRILQWZVAMP-GDLZYMKVSA-N 484.640 5.245 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(OC)cc1 225208514 GRSNDZIOUSMWNE-SANMLTNESA-N 484.612 5.250 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(F)cccc1Cl 225261425 JDCNRJDZDRAJCQ-OAHLLOKOSA-N 483.809 5.118 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 225304081 VOMPZRAGLHWPAH-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225700695 MNBBBEPKWNLDEN-OAQYLSRUSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 225715740 KGZUOAAGFFKANF-KOSHJBKYSA-N 493.475 6.218 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225864513 HEZVHVAKQZRGEK-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(N2CCCC2)cc(N2Cc3ccccc3C2)n1 225917452 WTYDNYOKUYDYOY-UHFFFAOYSA-N 496.640 5.344 0 40 JKAB CC(=O)O[C@H]1C[C@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1[C@H](C)C1=NC[C@@H](C)CC1 253499267 DQCWPGBLFVRMDS-KVVSKTNTSA-N 497.720 6.546 0 40 JKAB biogenic Cc1ccc(C2(C(=O)N3CCC(c4nc(C)cc(Oc5ccccc5)n4)CC3)CCOCC2)cc1 257245221 IOOBTOBODQTMIO-UHFFFAOYSA-N 471.601 5.340 0 40 JKAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)C3(c4ccccc4)CCOCC3)C2)n1 257245594 IQGJLEXRNOYJFW-QFIPXVFZSA-N 456.586 5.212 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC(=O)O)[C@]1(C)CC3 257347038 OBBXOFBLEKETGL-PCGNZMCUSA-N 458.683 7.168 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(C)cc1 408557127 MZKJXYQZPZIZLD-RUZDIDTESA-N 488.436 7.058 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1NC(=O)c1ccc(Cl)cc1Cl 408559260 WEVYZPDAYZEMRI-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 408562561 BBNCNXBFFVNYCW-SFHVURJKSA-N 491.440 5.326 0 40 JKAB CCOC(=O)c1c(NC(=O)CSCc2ccccc2Br)sc2c1CCC2 408574662 JUCYBSIBQCKKPJ-UHFFFAOYSA-N 454.411 5.048 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2C)cc1C 408622051 TUPWULCDFVENDQ-UHFFFAOYSA-N 484.621 5.932 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(Oc3cccc(OC)c3)cc2)cc1OC 408625955 YVRIEMRGVFLLST-UHFFFAOYSA-N 472.335 5.910 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408687277 UBFUNZWURUPYMF-ISZNXKAUSA-N 475.759 5.011 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(F)cc3)n2)c(C)c1 408695909 UWNJYLDKSGXJSG-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 408696120 WKUKJJQRKCJISS-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB Cc1cccc(CSc2nc3ccc(NC(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)cc3s2)c1 408750705 QPXQTETYBTZZAS-LVNJIZSUSA-N 450.585 5.358 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)ccc1OCc1cccc(F)c1 408798407 DYLMCFIYSYUZHH-UHFFFAOYSA-N 453.490 5.315 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc(Cl)c1O 408810254 ILLOEIGPIGFPHN-WFWAGITPSA-N 458.003 6.108 0 40 JKAB O=C(CSCc1cccc(Br)c1)Nc1ccc(CSc2ccccc2)cc1 408925301 LZKWGCDOJIEQER-UHFFFAOYSA-N 458.446 6.613 0 40 JKAB COc1ccc(C)cc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 408927377 WGAJJTFWYPNMEX-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OCc1ccccc1 409003455 GWESDAPPNMMYLF-BKUYFWCQSA-N 463.917 5.671 0 40 JKAB Cc1c(/C=C2/SC(=O)N(C(C)C)C2=O)c2ccccc2n1Cc1ccc(Br)cc1 409022709 QAJVJSYVDHIIJR-CIAFOILYSA-N 469.404 6.205 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C1=O 409070498 YNSSRJJGBGKPPX-VRCTWVPOSA-N 468.962 5.249 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccc(Cl)cc2)cc1 409091521 UXRSYXBXAQASHH-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 409137497 WUERNKFXESGMFM-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccc(F)cc1 409143719 HFHLYGFHYACKLT-QHCPKHFHSA-N 467.518 5.233 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc(Cl)c1O 409168629 NGCRCAKLARTMGP-NVNXTCNLSA-N 454.729 5.053 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccccc3Cl)cc2)cc1 409184048 WHBSUGSWUNBALA-UHFFFAOYSA-N 489.062 5.137 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O 409216102 DXEDITUEFMKGEY-UJFYRASASA-N 454.331 5.631 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(OC)cc2)N[C@H]1c1cccc(Br)c1 409332496 GCMWJNDSEVPBOI-FQEVSTJZSA-N 475.408 5.229 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)c(C)c1 409358187 DCGUVWPZLDAFQK-UHFFFAOYSA-N 481.474 5.903 0 40 JKAB Cc1cc2nc3s/c(=C/c4ccc(-c5ccc(Br)cc5)o4)c(=O)n3c2cc1C 409394319 YQWPQTXMVMQOOV-RGVLZGJSSA-N 451.345 5.096 0 40 JKAB CCC[C@H](C)NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 409409604 IRHXCGBDACYQBH-NRFANRHFSA-N 466.603 5.287 0 40 JKAB O=C(Nc1ccc(CC(=O)N2CCc3ccccc32)cc1)N1CCC(c2nc3ccccc3s2)CC1 502613726 IGZGUBWHTDJMJP-UHFFFAOYSA-N 496.636 5.840 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2)CO[C@H]1c1cccc(OCC(=O)N2C[C@@H](C)C[C@H](C)C2)c1 585291787 CQXMPCKUKHTTOH-JFCCBPPISA-N 484.080 6.741 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643576386 VGEUJTHDYIZWIA-UHFFFAOYSA-N 450.966 6.051 0 40 JKAB CN1CCCCCOc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2Cc2cccc(c2)C1 643580595 XPTRBQKRBMDLCL-UHFFFAOYSA-N 477.048 5.898 0 40 JKAB CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4cnc5c(c4)ncn5C)c3c2)n1 914431300 RQVLGMREYUFLPQ-UHFFFAOYSA-N 476.544 5.588 0 40 JKAB in-vitro C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc(O)cc1)CC(=O)O3 1614470942 JXQFZIFQZZUTOS-IERDGZPVSA-N 464.514 5.021 0 40 JKAB biogenic Cc1cncc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@H]3c3ccccc3)CC2)c1 2037978351 RHOUSRBOOOWGLW-MUUNZHRXSA-N 454.618 5.102 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3O)n2CCc2ccccc2)c(C)c1 650885 BQYSINCRBAJZCQ-UHFFFAOYSA-N 472.614 5.549 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 660259 KGZDYPPKJWPXHC-UHFFFAOYSA-N 464.974 5.323 0 40 JKAB CC[C@@H]1CCc2nc3sc(C(=O)Nc4nc5cc(Br)ccc5s4)c(N)c3cc2C1 662005 LTKSETMJZHYITQ-SNVBAGLBSA-N 487.448 6.018 0 40 JKAB Cn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 687676 PAANHZZPWAWEJB-UHFFFAOYSA-N 453.420 5.286 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865868 REKKDLLFGMDEPU-WCQYABFASA-N 495.741 6.817 0 40 JKAB Cc1cccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c1 884940 ZLDZRTBMVSQEME-UHFFFAOYSA-N 485.609 5.581 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N[C@H](C)c3ccccc3)n2)cc1OC 919898 ISUDAOSULXPQSP-CQSZACIVSA-N 477.508 5.149 0 40 JKAB COc1ccc([C@@H](C)NC(=O)Nc2cccc(NC(=O)N[C@H](C)c3ccc(OC)cc3)c2)cc1 1029645 PIBIBUWNPDXEKT-QZTJIDSGSA-N 462.550 5.469 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1OC 1221435 MRNYUPCOUNZYAR-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CCc1nc(SCC(=O)N(Cc2ccc(OC)c(OC)c2)c2ccc(F)cc2)c2ccccc2n1 1332578 LLKLYOVZPIAURR-UHFFFAOYSA-N 491.588 5.674 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2cccs2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)cc1 1354000 HEEZBFQOYXIHJM-SANMLTNESA-N 490.650 5.760 0 40 JKAB CCOc1cccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1 1365865 RTXRIXKDYLXBOB-IBGZPJMESA-N 454.514 5.232 0 40 JKAB CC(C)Oc1cc(NC(=O)CSCC(=O)Nc2ccc(F)cc2F)c(Cl)cc1Cl 1387574 KYOBIHIYBIKIEY-UHFFFAOYSA-N 463.333 5.369 0 40 JKAB CCCC[C@@]1(O)c2ccc3ccccc3c2[C@@](O)(CCCC)c2cccc(-c3ccccc3)c21 1593421 CVQRSCZMVLPWRW-ROJLCIKYSA-N 450.622 7.672 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 1775855 HLICCEFVAAGXAZ-UHFFFAOYSA-N 496.544 5.645 0 40 JKAB CC(C)(C)c1ccc(CSc2nnc(-c3cc[n+](Cc4ccc(C(C)(C)C)cc4)cc3)n2N)cc1 1791860 FDKQSHUSNWQQCA-UHFFFAOYSA-N 486.709 5.882 0 40 JKAB Cc1cccc(OC(=O)c2ccc(-c3ccc(C(=O)Oc4cccc(C)c4C)cc3)cc2)c1C 2069592 GSMQESNJXGADDW-UHFFFAOYSA-N 450.534 7.026 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2cccc(Cl)c2)c1C 2074304 CJGMKVITPWILDE-UHFFFAOYSA-N 484.046 6.065 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)N(c1ccccc1)c1ccccc1 2074505 BEGRCDSZDSJKGE-UHFFFAOYSA-N 492.604 6.156 0 40 JKAB Cc1cc(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c2c1 2079786 HBPTYYORMTTZBA-UHFFFAOYSA-N 454.879 7.443 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2085969 XNGPBXPQKMGERP-MRXNPFEDSA-N 490.650 6.967 0 40 JKAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3 2265018 DLTFEMGBWYOIHC-QHCPKHFHSA-N 477.557 5.371 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3 2276461 KXQCATZKUGLRCJ-IBGZPJMESA-N 487.694 6.467 0 40 JKAB Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)c1C 2290148 JZAYRXWDPJEXML-UHFFFAOYSA-N 483.391 5.554 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)N1C(=N2)C(Nc2ccc(F)cc2)=Nc2ccccc21 2312642 BKKBRRVEQABHFM-NDEPHWFRSA-N 498.565 7.115 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCC(C)C 2402685 AXSDSHQTENZLRN-DEOSSOPVSA-N 477.488 5.314 0 40 JKAB Cc1nc(SCC(=O)Nc2ccc(Cl)cc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 2420837 WMUZNRPCPOEDAN-UHFFFAOYSA-N 485.034 5.783 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccc(C(C)(C)C)cc1 2453201 XTLCBRMWGMTZED-UHFFFAOYSA-N 487.467 6.064 0 40 JKAB CC(C)CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Br)cc1 2721811 CBXDHZOPYZBTAF-UHFFFAOYSA-N 458.424 5.747 0 40 JKAB COC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc2c1CC[C@H](C)C2 2739904 OBIRVCWMXFACMW-INIZCTEOSA-N 470.594 6.435 0 40 JKAB O=C(CCCCC(=O)Nc1nc(-c2ccccc2)cs1)Nc1nc(-c2ccccc2)cs1 2748663 BYBBTYUQHUVYNO-UHFFFAOYSA-N 462.600 6.071 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)CSc3ccccn3)cc2s1 3013026 NPIFEHZCICZDJQ-UHFFFAOYSA-N 496.639 5.162 0 40 JKAB COc1cc(C(=O)OCc2ccc(Br)cc2F)ccc1OCc1ccc(Cl)cc1 3285677 JMBMMCHAYRTLIE-UHFFFAOYSA-N 479.729 6.186 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)N[C@@H]3CCCC[C@@H]3C)c12 3311886 CPYMDJUNUORKRT-LAUBAEHRSA-N 488.613 5.309 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Oc1ncnc2ccccc12)c1ccccc1 3312660 LZWNVGRFRZVAHL-HXUWFJFHSA-N 457.839 6.061 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 3359795 CUHRDDYPHNNKMV-UHFFFAOYSA-N 486.022 5.900 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(Cl)c3Cl)nnc2-c2cccs2)cc1 3364729 XEHFRYKWXSBBSX-CQSZACIVSA-N 489.453 6.730 0 40 JKAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1 3388720 KBEQBCJWYMHGKI-QFIPXVFZSA-N 481.902 5.062 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H](c2ccccc2)N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 3615644 HOIACCORQBRKKG-QRNXVTGESA-N 456.542 5.390 0 40 JKAB Nc1c(C(=O)Nc2cccc(Cl)c2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 8426039 SFARVJWDFIDVPZ-UHFFFAOYSA-N 455.970 7.118 0 40 JKAB COC(=O)c1ccc(-c2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C(C)(C)C)C5)o2)cc1 8442236 ZEVPIYAYTPUAKV-INIZCTEOSA-N 462.571 5.849 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1 8705729 UGXGQYFSNJUJRM-UHFFFAOYSA-N 471.026 5.410 0 40 JKAB COc1ccc(/C=C\c2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn23)cc1 8762128 TZCWGVGTYOYZLS-DJWKRKHSSA-N 463.872 5.522 0 40 JKAB COC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 8833311 FBKJLPNOFRQIET-VQHVLOKHSA-N 475.353 5.566 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cc(Br)ccc3n2)cc1C 8861671 IJPXXKDYMXIYAP-UHFFFAOYSA-N 474.354 6.321 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](CCC)NC(=O)OCc3ccccc3)ccc12 9034148 HDHNIINBTZGWDK-JOCHJYFZSA-N 451.519 5.136 0 40 JKAB biogenic CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3O)nc2c1 9064915 KDPGIDNEIOGVSB-UHFFFAOYSA-N 451.935 5.543 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)NCCC(C)C)c1 9095174 DQROSPUFSWYHHA-LJAQVGFWSA-N 481.596 5.551 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccc(Cl)cc3)nc(SCc3ccccc3)c1C2 9116241 JITZABVZWNGKGC-UHFFFAOYSA-N 461.974 5.982 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3cccc(F)c3)nc(SCc3ccc(Cl)cc3)c1C2 9116395 FUEJNWCVISQBFD-UHFFFAOYSA-N 479.964 6.121 0 40 JKAB Cc1ccc(-n2cnnc2SCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1C 9117792 TZOQZESAXYORHW-FQEVSTJZSA-N 485.613 5.106 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 9238932 CSYHOGBCZPJKNQ-ROUUACIJSA-N 497.930 5.055 0 40 JKAB COc1ccc(Br)cc1-c1nc(COC(=O)c2ccc3ncsc3c2)cs1 9283974 AQKGUHFTKUVANY-UHFFFAOYSA-N 461.362 5.548 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 9292364 YGMRUBDKZBFDMU-RPWUZVMVSA-N 476.964 6.005 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2Cc2ccco2)cc1 9307504 MIQILUMPDCIKFN-UHFFFAOYSA-N 473.385 5.932 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)c2ccc3ccccc3c2)cc1 9309520 ICQUHQFRKOHLLZ-UHFFFAOYSA-N 495.604 6.292 0 40 JKAB COc1ccc(CN(C(=O)c2sc3cc(Cl)ccc3c2Cl)[C@H]2CCS(=O)(=O)C2)cc1 9345457 FLFOQWGGRUAZQB-HNNXBMFYSA-N 484.426 5.046 0 40 JKAB O=C(Cn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@H]1CS2)Nc1cc(Cl)ccc1Cl 9346030 IGAPDPNDRNAMHU-VOJFVSQTSA-N 479.410 5.102 0 40 JKAB Cc1ccc(NC(=S)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 9353372 LLUKMYZWZPFXGL-UHFFFAOYSA-N 475.661 7.816 0 40 JKAB O=C(CSCC(=O)N1CCCCC1)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 9412485 HCNSXCAHEDAADV-UHFFFAOYSA-N 451.617 5.161 0 40 JKAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4s3)cc2)C1 9445465 SKXBLEZVTQBTBR-GOSISDBHSA-N 491.638 5.636 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OCc3ccccc3)cc2)no1 9453528 AXOSZDQVIDOCJE-RUZDIDTESA-N 464.477 5.418 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 9510983 YHGKSDVVDLDWAJ-DEOSSOPVSA-N 498.560 5.950 0 40 JKAB Cn1c(-c2ccccc2)c([C@H]2c3ccccc3C(=O)N2CC(=O)NCc2cccs2)c2ccccc21 9614571 SMESUGQLMMLAMF-GDLZYMKVSA-N 491.616 5.768 0 40 JKAB O=C(Nc1cccc(Br)c1)c1cn(Cc2ccccc2)cc2c(=O)n(-c3ccccc3)nc1-2 9661656 QTHNMWYDCVYIHJ-UHFFFAOYSA-N 499.368 5.202 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccc(Cl)cc1Cl 9664596 IZOZSPZXULJZQP-UHFFFAOYSA-N 461.399 6.033 0 40 JKAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1cccnc1 9689914 APWVROYJGLADJF-BWKNWUBXSA-N 497.668 6.089 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 9698545 HZFOCLNWSWUEID-UHFFFAOYSA-N 483.597 5.025 0 40 JKAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C(C)C)cc3)c3ccc(C)cc3c2=O)cc1 9855782 SIBCYPDOUVPBRH-UHFFFAOYSA-N 452.554 5.611 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3O)nc2c1 10003849 YRJCCQKNBRZAJC-AWEZNQCLSA-N 489.553 5.569 0 40 JKAB Cc1cc(Cl)cc2sc(N(Cc3cccnc3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12 10020903 WKDWBHSVCCUSLS-UHFFFAOYSA-N 490.972 5.154 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)C1CCN(S(=O)(=O)c2cccs2)CC1 10186818 QMEBEVXVKVLQEH-UHFFFAOYSA-N 483.640 5.064 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1 11614723 KHCCBPDHRVHPHU-VWLOTQADSA-N 462.590 5.167 0 40 JKAB COC(=O)c1ccc2occ(-c3oc4ccc(C(=O)OC)cc4c3OCc3cc(C)ccc3C)c2c1 11865059 RPKAPWDLPDSHNL-UHFFFAOYSA-N 484.504 6.615 0 40 JKAB biogenic O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)Cc1c[nH]c2ccccc12 12474839 QJIFVDXIQKXSIP-NDEPHWFRSA-N 485.653 5.991 0 40 JKAB Cc1ccc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c(C)c1 12485146 WDXSQIBAHRLDEA-RUZDIDTESA-N 475.658 6.214 0 40 JKAB CN1/C(=C\C(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)C(C)(C)c2ccccc21 12524586 CXJUUQXFQDTMDT-YVLHZVERSA-N 473.278 5.408 0 40 JKAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(C2CCCCC2)cc1 12532472 VTJJRBMXVKWARI-UHFFFAOYSA-N 450.486 5.135 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2Cl)CN1Cc1ccc(F)cc1 12539699 DWZUTADLUCPWBQ-LJQANCHMSA-N 463.940 5.424 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2Cc2c(F)cccc2Cl)CN1Cc1ccc(F)cc1 12539710 NYCCMJSLFADRBM-QGZVFWFLSA-N 451.904 5.532 0 40 JKAB CN(C)S(=O)(=O)c1cc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)ccc1Cl 12586028 GTLACWBKMZFTMH-UHFFFAOYSA-N 472.872 5.121 0 40 JKAB Fc1ccc(-c2ccc(C=C(c3nc4ccccc4s3)c3nc4ccccc4s3)[nH]2)cc1 12600828 COQIMMLIOQKQCA-UHFFFAOYSA-N 453.567 7.629 0 40 JKAB CC[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1C)c1ccc(C)cc1 12608272 NJMIZFIAEMFGAR-QFIPXVFZSA-N 457.603 5.306 0 40 JKAB COc1ccc([C@@H](CCNC(=O)C[C@]2(c3ccc(Cl)cc3)CCOC(C)(C)C2)C(C)C)cc1 12661946 YJBBJEJNSXJJKI-LBNVMWSVSA-N 472.069 6.512 0 40 JKAB biogenic O=C(c1cccc(OC(F)F)c1)N1CCN(C(=O)[C@@H]2CCCC[C@H]2c2nc3ccccc3s2)CC1 12742065 RBUNPJZBPXSJHU-WOJBJXKFSA-N 499.583 5.156 0 40 JKAB CCn1c(SCC(=O)c2c(C)cc(C)c(NC(C)=O)c2C)nnc1-c1cccc(Cl)c1 12852684 QXZKLZMAKSABLY-UHFFFAOYSA-N 456.999 5.477 0 40 JKAB O=C(COc1ccccc1C(=O)NCc1ccccc1)N[C@H](c1ccc(F)cc1)c1cccs1 12862510 YRQAAAJQNGKFSS-AREMUKBSSA-N 474.557 5.102 0 40 JKAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@H](C)Cc4c[nH]c5ccccc45)ccc23)cc1 12897036 VEJKISWQFYISIQ-GOSISDBHSA-N 482.536 5.076 0 40 JKAB biogenic COC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(Cl)c1Cl 13059266 OJMXXEFCUXLMJR-UHFFFAOYSA-N 450.391 5.804 0 40 JKAB CCOc1cc(/C=C/C(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)ccc1OCC(C)C 13073245 MIFSANYAYWKTBY-RIYZIHGNSA-N 466.603 6.213 0 40 JKAB COc1ccc(C)cc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)o1 13497626 IFTSMBNHASSWAL-RUZDIDTESA-N 466.603 5.342 0 40 JKAB COc1cc(C(=O)N(Cc2cc3ccccc3[nH]c2=O)c2ccc(C)c(C)c2)cc(OC)c1OC 13617521 ZMYAXIWDKPVJIE-UHFFFAOYSA-N 472.541 5.018 0 40 JKAB COc1cccc(-c2nnc(SCc3ccc(Br)cc3)n2Cc2ccco2)c1 13804653 VPZWDUGDCGPWAC-UHFFFAOYSA-N 456.365 5.650 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)n2nc(SC)nc2N3)cc1 13805237 XYLYHDSZAVJDGW-VXKWHMMOSA-N 460.584 5.630 0 40 JKAB c1cncc(C2=NN3[C@H](C2)c2ccccc2OC32CCN([C@@H]3CCCc4ccccc43)CC2)c1 13810817 FMOLZDMHNHMWGD-KAYWLYCHSA-N 450.586 5.495 0 40 JKAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccccc1Sc1ncnc2sc(C)c(C)c12 14180273 DARKZAFHYDZHLN-UHFFFAOYSA-N 476.627 5.445 0 40 JKAB O=c1[nH]c(CSc2nnc(Cc3cccs3)n2C2CCCCC2)nc2ccc(Cl)cc12 14186327 ZBIWGHNFNDIFGR-UHFFFAOYSA-N 472.039 5.618 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(CC)cc4)nc3cc2C)c1 14275775 VNHDOZFCGDNFRT-UHFFFAOYSA-N 487.629 5.597 0 40 JKAB CC[C@@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(C)cc(C)cc1C 14414734 YWFODXARBCUZAE-QGZVFWFLSA-N 471.450 5.024 0 40 JKAB C[C@@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O 14944519 LINDDCBRTACJGL-FAQZDJIUSA-N 484.891 5.221 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 16007271 UOCPEYAAYOJILM-XVOBZGQLSA-N 486.930 5.041 0 40 JKAB COc1ccc(CCNCc2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)cc1OC 16227399 UXKUEQGASXCIAA-UHFFFAOYSA-N 476.400 5.931 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNC2CCCCCC2)c(Cl)c1 16384981 RADYVJRDVYTDSI-UHFFFAOYSA-N 457.239 7.147 0 40 JKAB O=C(CSc1cc(C(F)(F)F)c2cc3c(cc2n1)OCO3)c1cc2ccccc2oc1=O 16525588 ZORUSHIIQZVGLT-UHFFFAOYSA-N 459.401 5.064 0 40 JKAB CCCCN(CCOCCOCCN(CCCC)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 16638754 WIQUVHPSNSXQLG-UHFFFAOYSA-N 498.668 5.688 0 40 JKAB CCc1ccc(-c2c(C(=O)NCCN3CCOCC3)sc3c2cnc2ccc(Cl)cc23)cc1 16846842 JJCHYVZXXRTTLC-UHFFFAOYSA-N 480.033 5.394 0 40 JKAB COc1cccc(OCc2nnc(SCc3nnc(-c4ccc(Cl)cc4Cl)o3)o2)c1 19928617 JTJQOAYZELDMQC-UHFFFAOYSA-N 465.318 5.306 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)o1 19929293 FRZYGYIZJUSSGL-UHFFFAOYSA-N 458.754 5.648 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(C)c2)c2cc(C)cc(C)c2)cc1 20061041 LIIXDFSLEDLCNP-UHFFFAOYSA-N 496.698 5.165 0 40 JKAB COC(=O)C[C@H](N[C@@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1)c1cccc(F)c1 20169518 KTRKOSWQQIFAEN-ZCYQVOJMSA-N 466.940 5.070 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 20233739 SBGRLCWIZRNCTM-UHFFFAOYSA-N 483.033 5.017 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3cccc4c(Br)cccc34)sc2c1 20411480 VJMODAXUJFGMLZ-UHFFFAOYSA-N 483.387 6.421 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccccc3Br)sc2c1 20411563 GFKSZYMLBZXWER-UHFFFAOYSA-N 492.420 5.143 0 40 JKAB CCOc1ccc(CCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1OCC 20485809 CTTVQWTZODPIPD-UHFFFAOYSA-N 460.574 5.028 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)N1c1cccc(Cl)c1 20574137 JCUONDODJDXAIG-HSZRJFAPSA-N 488.918 5.838 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)c1 20766395 QZJAWOZJGPDJCT-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)Cc2ccccc2F)cc1 22535854 TYKUUBSSWFMZEM-JOCHJYFZSA-N 482.621 5.128 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4cc(C)ccc4C(C)C)cc3)nc2c1 22563155 ZLXSDLUXHDDNMM-HXUWFJFHSA-N 456.586 7.458 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1nc(O)c2ccc(C(F)(F)F)cc2n1 25514390 WQAXSPFDSYIZLT-UHFFFAOYSA-N 492.807 5.097 0 40 JKAB O=C(Nc1s/c(=N\c2ccccc2)n(CCc2ccccc2)c1-c1ccccc1)c1ccco1 27061968 QTYMGQLGPFUWFF-ZIADKAODSA-N 465.578 6.537 0 40 JKAB Cc1ccc([C@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCCCC2)cc1 27584683 OYKOCHRARRXZLL-NRFANRHFSA-N 455.396 5.769 0 40 JKAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 30849665 WMJGNDPWPONZMG-OAHLLOKOSA-N 493.412 5.763 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1ccc(SC(F)F)cc1 32691591 CDJYHAGFAQWUTH-UHFFFAOYSA-N 489.594 5.552 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)C(O)=NC2=S)cc1 33371218 LOAPWKZWSBVKRZ-CPNJWEJPSA-N 477.498 5.097 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)NC2CCCCC2)[C@@H]3c2ccc(OC)cc2)cc1 33712335 ZHUORPBOROGVBD-HZFXSROISA-N 473.617 6.343 0 40 JKAB CC(C)n1ncc2c(C(=O)NCc3cccc(NC(=O)c4cccnc4)c3)cc(-c3cccs3)nc21 40071889 DLLQZOMZCBMCKA-UHFFFAOYSA-N 496.596 5.318 0 40 JKAB Cc1ccccc1N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(F)cc1 40142979 HQYHAXFTJGRGDL-QFIPXVFZSA-N 488.584 5.498 0 40 JKAB Cc1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1 41154468 MRVAQNPIKWFNCK-UHFFFAOYSA-N 454.495 5.066 0 40 JKAB COc1ccc(-c2cnc(SCc3ccccc3)n2-c2ccc(OC(F)(F)F)cc2)cc1 44087972 XPKKWNHCIZIPNI-UHFFFAOYSA-N 456.489 6.739 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccc2Cl)c(C)c1 44847963 HRPLNPAWBJBHQW-QHCPKHFHSA-N 469.006 5.565 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccccc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 46059060 AUDQLQZCWLSIEC-UHFFFAOYSA-N 450.585 5.677 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(C)c(C)c1)c1ccccc1 57426327 NPOZUWIPZXJZTC-UHFFFAOYSA-N 463.628 5.268 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nc3ccsc3c2=O)c(C)c1 57488696 TYDDXBPNPCPTAV-UHFFFAOYSA-N 463.628 5.918 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCc1ccccc1Oc1cccnc1 62595046 RXXUWATYRDUZTQ-UHFFFAOYSA-N 474.538 5.056 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1ccccc1Br 67216248 JASWWIUYKWPFKD-UHFFFAOYSA-N 490.379 5.080 0 40 JKAB Cc1ccc2sc(-c3ccc(N4C(=O)c5cccc6c(Br)ccc(c56)C4=O)cc3)nc2c1 67340220 OUOXKAFFXKLMDK-UHFFFAOYSA-N 499.389 6.988 0 40 JKAB CCCCOc1ccc(C2=NC3(CCC(C)CC3)N=C2SCC(=O)Nc2ccc(C)cc2)cc1 71769078 DNUDWQZFSINKIN-UHFFFAOYSA-N 477.674 6.653 0 40 JKAB COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)N(C)CC3)OCO2 72330368 BHGMUXZBNIUQAD-JPYJTQIMSA-N 477.645 6.129 0 40 JKAB biogenic O=C(COc1ncnc2ccccc12)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 96464113 RTFYXBXOTANZNP-HLTQHOOWSA-N 454.486 5.018 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2)Nc1ccccc1F 97656537 LTLBLSCIOAASRT-JZJYNLBNSA-N 466.512 6.046 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(O)=C2[C@H]1c1ccc(OC)cc1 100426634 PJPUBOGORLQORH-AFJIDDCJSA-N 486.999 7.309 0 40 JKAB COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 100949245 JAKSDEKBLIRJKK-BDTNDASRSA-N 469.324 5.053 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 101080981 XTWMYHIEGIATNO-PFBJBMPXSA-N 484.596 5.824 0 40 JKAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)Nc1cc(Cl)ccc1Cl 113627399 YXRVNCQIXVLJSY-IRXDYDNUSA-N 461.370 5.180 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222574684 HMGJCHCQUGIXSU-SANMLTNESA-N 493.047 5.440 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 222715982 RWEQSIGQAUGNEC-GOSISDBHSA-N 491.495 5.323 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2ccc(Cl)cc2)cc1 222763610 VYNIKEJBQGRERW-UHFFFAOYSA-N 495.000 5.014 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1C 222836813 IUJHHHVQZDRPPN-XMMPIXPASA-N 469.412 5.230 0 40 JKAB O=C(NCc1ccccn1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223136704 PJKQOEBMGLPYDH-NDEPHWFRSA-N 498.026 5.234 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 223212827 DMCQMDMAACDDMS-NDEPHWFRSA-N 480.608 5.303 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 223316135 QEKDONUCAXFZNX-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1 223409087 NWRZYALZQWEXHU-RBUKOAKNSA-N 460.422 5.087 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 223414539 CTEQSBFWZXFEGW-RPBOFIJWSA-N 475.017 5.707 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 223485783 GQUYWNDCJXLMDZ-QFQXNSOFSA-N 495.088 5.987 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 223892339 NDCRNMMIFOWLQX-VWLOTQADSA-N 491.503 6.773 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1COc1cccc(C)c1 224116708 BSFLPAVCCMYIEY-UHFFFAOYSA-N 485.967 6.719 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224225089 OHLUVVJCKLFCGX-MHZLTWQESA-N 462.678 6.091 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224226274 CSYYRQMSBBJFCH-SANMLTNESA-N 493.047 5.582 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1C 224285775 BRYUKUSGXZBXOC-IZLXSDGUSA-N 466.654 6.592 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224286616 UWSZNVHNPRQJPI-MHZLTWQESA-N 472.629 5.237 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COc1ccccc1 224367455 XXNWAOZGRQZHSV-UHFFFAOYSA-N 473.956 7.362 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 224444328 HUIUMUAZOBLERN-GOTSBHOMSA-N 482.005 6.795 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224515554 JDBVHVMCNAZQRZ-LJQANCHMSA-N 476.231 5.786 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1COc1ccc(OC)cc1 224605288 KSYDDKPCSXHXLY-UHFFFAOYSA-N 491.565 5.927 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 224632030 JAKISVJEEXKQSF-HSZRJFAPSA-N 461.071 5.461 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 224779533 CSTFANYLPAXIBT-OAHLLOKOSA-N 471.425 5.309 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 224790931 PTFNGTBTDCWEFC-GOSISDBHSA-N 493.500 6.093 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 224808180 GGPPTWVJLFOOIH-HSZRJFAPSA-N 493.475 6.075 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224811440 JWTAFQRNLDMLTE-NDEPHWFRSA-N 456.630 5.319 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccccc2)c1 224856668 RMYQQOLVYMOAIN-UHFFFAOYSA-N 478.492 5.036 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)NCC(C)C)cc1 224869944 FWSLSJWEXUNBQW-QHCPKHFHSA-N 479.448 5.514 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 224900788 IGHMYYATAPOOGD-RUZDIDTESA-N 482.983 5.023 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1Cl 224953567 IEVVCZGLNHMKKM-RPWUZVMVSA-N 476.005 5.166 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 225354285 UJEIVGZIKQWCKM-FTJBHMTQSA-N 473.573 6.445 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225596191 PQZPRLDWXJWPRC-MRXNPFEDSA-N 483.461 5.177 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 225715947 NSRUGZOOHZKJLE-FDDCHVKYSA-N 495.516 6.339 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 225721273 KQEVGXNITLNLOF-MGPUTAFESA-N 469.384 5.233 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1)c1ccc(OC)c(C)c1 225752327 FVDWVOPCOKHDLF-VWLOTQADSA-N 480.630 5.159 0 40 JKAB Cc1ccc(CC(C(=O)Nc2ccc(OC(C)C)nc2)(c2ccccc2)c2ccccc2)cc1 225937668 AGRORMUQHRPTKG-UHFFFAOYSA-N 450.582 6.345 0 40 JKAB Cc1nc(-c2cccc(NC(=O)c3ccc4c(c3)C[C@H](C)N4S(=O)(=O)c3ccccc3)c2)cs1 226090853 FDHMTPZXTLZMRL-KRWDZBQOSA-N 489.622 5.511 0 40 JKAB CCOC(=O)N[C@H]1CC[C@H]2[C@H](C1)C[C@@H]1C(=O)O[C@@H](C)[C@@H]1[C@@H]2/C=C\c1ccc(-c2cccc(F)c2)cn1 226165382 ZBGXUVOIWDMMJE-OGTYWAAZSA-N 492.591 5.630 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(N3Cc4ccccc4C3=O)cc2Br)cc1 226287829 HSEUUAYIIDVSNK-UHFFFAOYSA-N 463.375 6.159 0 40 JKAB COc1ccccc1-c1cc(-c2ccc(C(C)(C)C)cc2OCC(=O)O)nn1CCc1ccccc1 257275078 NNUVBMRLTYRSQT-UHFFFAOYSA-N 484.596 6.229 0 40 JKAB O=C1O[C@@]2(CCCN(Cc3ccccc3OCc3ccccn3)CC2)CN1c1ccc(F)cc1 257345017 ZZOUASVFGPHFLD-HHHXNRCGSA-N 461.537 5.181 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3C)ccc2Cl)cc1C 408546122 CIQWQLMUHVJGRV-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408597587 ZMPSFQLSDWMTFX-UHFFFAOYSA-N 472.994 5.338 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1cc2c(ccc3ccccc32)o1 408627516 NKCDUDLQEOACKV-UHFFFAOYSA-N 492.556 6.792 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(F)cc2)c(C)c1 408695581 RKAXHLGUQDFJKU-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB COc1ccccc1CNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704172 KQNUAYNSKODLFW-VWLOTQADSA-N 466.990 5.053 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 408820414 XNUPGQDLZBWAKP-BKUYFWCQSA-N 453.947 6.137 0 40 JKAB O=C(/C=C/c1ccccc1)Oc1ccccc1/C=C1/N=C(c2ccc(Br)cc2)OC1=O 408838940 KMUYHTURVSHSAB-YLGLTRLVSA-N 474.310 5.412 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCC(=O)Nc1ccccc1 409001830 LAMHRHBFTLMGBJ-UHFFFAOYSA-N 489.597 5.749 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(F)cc1 409023229 ZARYMCKMUWZYTO-VCHYOVAHSA-N 480.355 5.621 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)C1=O 409071317 NRBGBZITRSSCNQ-LICLKQGHSA-N 497.208 5.847 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(F)cc3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409121991 XZTGQAGXZNWBMJ-UHFFFAOYSA-N 495.645 6.140 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1cccc2ccccc12 409181334 BLXNBHRMNRTVSM-UHFFFAOYSA-N 482.805 7.455 0 40 JKAB Cc1nc(S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)O)n[nH]1 409189705 NGYLUBHPMKAHFN-JMIUGGIZSA-N 473.385 5.949 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N1c1ccc(Cl)cc1 409192025 SNKFYDFIRNIJOE-CIAFOILYSA-N 490.795 7.467 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCC(=O)Nc1ccccc1 409257287 NYFAJEAITUEZQJ-UHFFFAOYSA-N 488.971 6.771 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 409364288 WACYUPVXMQGMNU-UHFFFAOYSA-N 491.480 5.533 0 40 JKAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(Cl)c1 409366219 ZHAIERKNBIJULR-UHFFFAOYSA-N 498.823 5.170 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cn(Cc2ccc(NC(=O)c3ccccc3OC)cc2)cn1 575616581 SAWRDDDYINDEPR-UHFFFAOYSA-N 490.947 5.107 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCC4(O)CCCCC4)cc3)CC2)c(C)c1 585273023 ONQPKJNTINMFCX-GDLZYMKVSA-N 467.650 5.173 0 40 JKAB Cc1ccc(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OC[C@H]2Cc2ccccc2)cc1 643561448 MGCCVMLQVHNFFL-RUZDIDTESA-N 491.031 5.647 0 40 JKAB CCN1CCCCCN(C(=O)c2cccc(C)c2C)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583696 FRXOSEITTHDFTC-MHZLTWQESA-N 498.667 6.082 0 40 JKAB CN1CCCCCCN(C(=O)c2ccc(N(C)C)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583709 GFVFKFRWNPWPNA-VPUSJEBWSA-N 477.649 5.231 0 40 JKAB CC(C)(C)OC(=O)N1CCC(c2cccc(Nc3ncc(Cc4ccccc4)s3)n2)CC1 2037836112 QZHKWSAVRNWXDY-UHFFFAOYSA-N 450.608 5.987 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@@]4(C)[C@H]3CC[C@@]12C 2060993507 UVZUFUGNHDDLRQ-UIFNCVJZSA-N 490.772 9.253 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4cccc(Cl)c4C)sc3n2)cc1OC 661353 XSBZIYMMWOURIM-UHFFFAOYSA-N 453.951 5.777 0 40 JKAB COc1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)c2ccccc2)cc1OC 684693 LXLZLXRMLRMAOO-RUZDIDTESA-N 486.553 5.016 0 40 JKAB Cc1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 821087 QIFCJUBXVDIILZ-UHFFFAOYSA-N 456.567 5.643 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)Nc2ccc(C)cc2)cc1 883988 FSJOFAQPRFDNCU-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccccc3)cc2c1 931520 DLZAHMZBELXUNC-UHFFFAOYSA-N 471.582 5.273 0 40 JKAB C[C@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)c1ccccc1 999439 PUXBJFHQJQQNSR-OYYNGEPBSA-N 483.321 6.341 0 40 JKAB Cc1cc(C)cc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccc(C)s2)c1 1365959 NNKILIRNMUGVPH-FQEVSTJZSA-N 452.542 5.759 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCCCOc1ccc(Cl)cc1 1772229 JILDCTWNIRNJGZ-UHFFFAOYSA-N 467.396 7.010 0 40 JKAB Fc1ccc(/C=C2\CCCC3=C2N=C2SC=C(c4ccc(F)cc4)N2[C@H]3c2ccc(F)cc2)cc1 1782341 SDTJDPZWFXVYIW-ANWZYTIRSA-N 486.562 8.084 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccccc2Cl)cc1 1791573 AYUHMWGRHPZLOK-IBGZPJMESA-N 479.020 7.245 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccccc4Br)c3)nc2c1 1863971 UBCULQIUASAXAK-CQSZACIVSA-N 483.793 7.677 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccccc1-c1ccccc1 2074019 LIHPMZNSHQZULF-UHFFFAOYSA-N 497.023 6.986 0 40 JKAB CC(=O)N1N=C(c2cccc(Cl)c2)O[C@@H]1c1ccccc1OCc1cccc2ccccc12 2123221 LFFRIQJSRNYMJQ-HHHXNRCGSA-N 456.929 6.311 0 40 JKAB CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12 2149739 TXVNNFDXQZFMBQ-WEUIACGGSA-N 464.993 5.915 0 40 JKAB Clc1ccccc1CSc1nnc2c3c4c(sc3nc(-c3ccccc3Cl)n12)CCCC4 2220083 ABLIHZJZDSJPLB-UHFFFAOYSA-N 497.476 7.484 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 2225243 YKYQVWLVXDIULJ-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@@H]3c2ccccc2F)cc1 2256192 MWHRAHCAOXCFFC-BJKOFHAPSA-N 460.896 5.292 0 40 JKAB CCOC(=O)C1=C(NC(=O)c2ccc(Br)cc2)c2ccccc2CC12CCCCC2 2279192 PSUCZPZJYBAZNR-UHFFFAOYSA-N 468.391 5.660 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2C[C@H]2CCCO2)ccc1OCCC(C)C 2344899 YCPCMKMNQNMWMA-CLOONOSVSA-N 495.547 5.090 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Br)c1)N(c1nccs1)C3=O 2404399 DIQIQVVTDGEXBY-KRWDZBQOSA-N 453.317 5.070 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(OC)c2)cc1 2417444 PPHNWGPMOVLUQZ-XMMPIXPASA-N 475.928 5.252 0 40 JKAB O=C(CCC(=O)c1cccs1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 2628212 KRCMIJKANWQECP-UHFFFAOYSA-N 482.505 5.169 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(F)cc3)nc3c(oc4ccccc43)c2=O)cc1 2713465 MSBBXGHVCXBLIX-UHFFFAOYSA-N 489.528 5.070 0 40 JKAB CC[C@@H](C)NC(=S)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 3246518 JZZVODMWOCBLHZ-GOSISDBHSA-N 492.088 7.137 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(Br)c3)c2)cc1 3336513 WRONEXLPYFSKKX-UHFFFAOYSA-N 489.391 5.209 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)OC(C)(C)C)nnc2-c2ccc(Br)cc2)c1 3339300 SVPODHWDAJLCLG-UHFFFAOYSA-N 474.424 5.747 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)C(=O)N(C)c1ccccc1 3361960 IPCAEWNRFVJTCY-IBGZPJMESA-N 460.578 5.471 0 40 JKAB Cc1cc2oc(=O)cc(COC(=O)c3cccc(OCc4c(C)noc4C)c3)c2cc1C(C)C 3362327 JRZQOAYWYSAZNK-UHFFFAOYSA-N 461.514 5.766 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1cc(Br)ccc1Cl 3486492 OXXAEACECPHHCS-UHFFFAOYSA-N 487.737 5.014 0 40 JKAB CCCOc1cccc(C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)c1 3655559 BCHCZIVBQAQPEO-UHFFFAOYSA-N 478.342 6.467 0 40 JKAB COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@H]1C(C)C 3831123 HBNPJJILLOYFJU-WDYNHAJCSA-N 495.639 5.271 0 40 JKAB biogenic CCOC(=O)c1c(CN2CCCCC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 5222173 GJRRRDXWEYQUCI-UHFFFAOYSA-N 471.395 5.564 0 40 JKAB biogenic,in-vitro COc1ccccc1N[C@H]1Oc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1C)OCO3 5742314 VADYNSKBISMIIG-BMXCLTIZSA-N 479.529 5.048 0 40 JKAB Cc1cccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c12 6443863 HBDCGQZNMQZFRW-SANMLTNESA-N 482.632 5.007 0 40 JKAB CC1=CC(=O)O[C@@H]2C=C(OCCCCCCCCOC3=C[C@@H]4OC(=O)C=C(C)[C@@H]4C=C3)C=C[C@@H]12 8439354 URWAYUXQNQLNOT-ASDGIDEWSA-N 466.574 5.243 0 40 JKAB CCOc1ccc(C(NC(=O)c2cccc(Cl)c2)NC(=O)c2cccc(Cl)c2)cc1OC 8440264 METFIFRJSVXQJK-UHFFFAOYSA-N 473.356 5.259 0 40 JKAB COc1ccc(-c2c3c(nc4sc(C(=O)c5ccc(C)cc5)c(N)c24)CC[C@@H](C(C)(C)C)C3)cc1 8451226 BEUIHPNOLWWADJ-HXUWFJFHSA-N 484.665 7.245 0 40 JKAB CCN(CC)c1ccc2c(c1)Oc1ccc(Nc3cccc(Cl)c3)cc1[C@]21OC(=O)c2ccccc21 8453774 UPKSVVSFVCGYRC-SSEXGKCCSA-N 496.994 7.498 0 40 JKAB COc1cc(C(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)cc(OC)c1OC 8496079 GGVPFWWBIKVCGO-VWLOTQADSA-N 466.537 5.857 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2ccccc2)CC1=O 8606509 OPFKHTTVMHFKRF-HSZRJFAPSA-N 453.586 5.978 0 40 JKAB Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCc3sccc3[C@H]2c2cccs2)c1 8725747 GVNIKLYRTVEESO-QHCPKHFHSA-N 480.684 5.582 0 40 JKAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1 8754880 BVTHEFDUBBBECS-SFHVURJKSA-N 461.949 5.298 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3cc(=O)oc4c(C)cc(C)cc34)oc3ccccc23)cc1OC 8764258 QVQCGKWROHDAQH-UHFFFAOYSA-N 469.493 6.093 0 40 JKAB biogenic O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)C(c1ccccc1)c1ccccc1 8831087 JCIIALFOYPZRFH-UHFFFAOYSA-N 472.422 6.248 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc4ccccc34)c2C(N)=O)C1 8831605 OEUYUPCDJNFRSS-HNNXBMFYSA-N 465.644 5.278 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccccc1N1CCCC1 8835794 QVSPPJTVSOMCHV-CSKARUKUSA-N 486.424 6.380 0 40 JKAB CCn1c(SCC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)nnc1-c1ccco1 8862036 NKIHDQJNRBGNRB-UHFFFAOYSA-N 479.631 5.219 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(C)cc2)CC1=O 8871315 BZEVMHVESSYQNM-OAQYLSRUSA-N 455.558 5.343 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)NCCc4c[nH]c5ccc(F)cc45)c(C)c3cc2c1C 8876863 FNUAHFNDRDUAFJ-UHFFFAOYSA-N 460.505 5.376 0 40 JKAB biogenic C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(Nc2ccccc2C(F)(F)F)s1 8893974 GKEOXAGFDRCAFU-GFCCVEGCSA-N 493.536 5.157 0 40 JKAB O=C(COc1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(Cl)cc1Cl)C[C@H]1CCCO1 8915782 USBAAMKXRIOZOS-GFCCVEGCSA-N 484.248 5.276 0 40 JKAB CC1(C)[C@H](N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1O 8934549 DMQIYYIHXJKZCP-HNNXBMFYSA-N 459.717 5.306 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccc(F)cc1)N1CCCCC1 8966158 XAEWLLOZBUMFDK-IBGZPJMESA-N 479.625 5.025 0 40 JKAB c1ccc2c(c1)CCC[C@H]2N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12 8969050 QIJHRSHWWHXCIW-SXOMAYOGSA-N 493.607 5.829 0 40 JKAB Cc1ccc(-c2c3c(nc4sc(C(=O)Nc5ccc(Cl)c(Cl)c5)c(N)c24)CCCC3)o1 9057779 KNIBKTNURPQMTA-UHFFFAOYSA-N 472.397 6.885 0 40 JKAB Cc1cc(C)c(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc45)[C@@H]3C2=O)c(C)c1 9075722 WHEUFGRVKOTSBF-ITHJLQSDSA-N 462.549 5.816 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)cs1 9154042 OQXMSQVIGZBKRN-UHFFFAOYSA-N 491.088 6.750 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc3ccccc3c2)cc(-c2nc3ccccc3o2)c1O 9192353 OVGGYLGCYRSREG-UHFFFAOYSA-N 453.523 5.789 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)c(C)c2)cc1 9237060 TUUPARANAPSXNV-ZEQRLZLVSA-N 485.613 5.358 0 40 JKAB c1nc(N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@H]42)c2c3c(sc2n1)CCCC3 9293229 DXQVONWJTARKFL-RUZDIDTESA-N 482.697 7.470 0 40 JKAB CCOc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)cc2)n2nc(SC)nc2N3)cc1 9344738 PVYGEWISKXECHK-IZZNHLLZSA-N 498.608 5.967 0 40 JKAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 9426753 WTMPAUZJMFMYPR-UHFFFAOYSA-N 498.823 5.170 0 40 JKAB O=C(Nc1s/c(=N\c2ccccc2)n(Cc2ccco2)c1-c1ccccc1)c1ccccc1 9427303 XTRXAPCYHMHDKJ-DQSJHHFOSA-N 451.551 6.343 0 40 JKAB Cc1ccccc1/C=C/c1nc2ccc(I)cc2c(=O)n1-c1ccccc1Cl 9428217 QNNUICDVEWISIB-JLHYYAGUSA-N 498.751 6.123 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9435505 SDUQBZSZHPOIMZ-UHFFFAOYSA-N 484.637 5.771 0 40 JKAB CCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCCCC3)cc21 9435940 IVWMEKUTLCVUDT-UHFFFAOYSA-N 462.974 5.027 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)o1 9583423 FGSGTJPURUPTEC-HXUWFJFHSA-N 459.527 5.004 0 40 JKAB CCOc1ccc(-n2c(SCc3nnnn3-c3ccccc3)nnc2-c2ccccc2Cl)cc1 9587767 MDUKYZNJJGEUKD-UHFFFAOYSA-N 489.992 5.254 0 40 JKAB CC(C)NC(=O)CSc1ccccc1C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 9592301 BLTZKRFQCFZZME-UHFFFAOYSA-N 454.979 6.001 0 40 JKAB CC[C@@H](c1nnc(SCc2ncc(-c3ccc(Cl)cc3)o2)n1Cc1ccccc1)N(C)C 9633708 MTTPNMZHUJQXRY-FQEVSTJZSA-N 468.026 5.940 0 40 JKAB COc1cccc(-c2nc(CC(=O)Nc3cccc(/C=C/c4ccccn4)c3)cs2)c1OC 9633764 PBJANVJASQLUMC-OUKQBFOZSA-N 457.555 5.574 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc([C@@H](C)Oc3ccccc3F)o2)c2ccccc2)cc1 9647423 VEJBNVJEPWMKEO-VGOFRKELSA-N 463.534 6.129 0 40 JKAB COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1cccc(C)c1 9934739 VMQRDWJHDKFMHJ-MHZLTWQESA-N 495.583 5.410 0 40 JKAB Cc1cc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1NS(=O)(=O)c1ccccc1 10314454 ZWJVIHPHQDBZRN-UHFFFAOYSA-N 491.613 5.111 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1 10445031 WMYFLQXIVGQFRD-UHFFFAOYSA-N 494.613 5.007 0 40 JKAB C[C@@H](OC(=O)c1cc2sc(Nc3ccccc3)nc2s1)C(=O)Nc1cccnc1Cl 10712397 RTEJKHLRQUYOLJ-LLVKDONJSA-N 458.952 5.334 0 40 JKAB CC(C)[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1cccs1 11018071 KCRDUSFZEIAROA-QFIPXVFZSA-N 468.673 5.587 0 40 JKAB O=C1N(Cc2ccccc2)c2ccccc2[C@]12Oc1ccccc1[C@@H]1CC(c3ccccc3)=NN12 12124543 QFUIFJVBNPTSGK-FIBWVYCGSA-N 457.533 5.630 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@@H]1c1cccc(C)c1 12377970 UQLCOFIHYZZYGZ-JOCHJYFZSA-N 457.559 5.251 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cc2ccccc2o1 12523910 ABEJFNFNGPSGHD-UHFFFAOYSA-N 460.433 5.505 0 40 JKAB Cc1ccc2[nH]c(S[C@H](C(=O)Nc3ccc(Cl)cc3C(F)(F)F)c3ccccc3)nc2c1 12528753 DTXSMZHNIPECIU-FQEVSTJZSA-N 475.923 7.016 0 40 JKAB C[C@H](NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C12CC3CC(CC(C3)C1)C2 12565056 YHDQJQGEQWBAIN-HFESIUDZSA-N 471.670 6.557 0 40 JKAB O=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(OCc2ccccc2)cc1 12578461 LYKWDGVULVSLBA-UHFFFAOYSA-N 494.758 5.787 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1-n1cnc2ccccc21 12651013 QITKVBOAPMASCK-UHFFFAOYSA-N 480.273 6.369 0 40 JKAB CN(C)CCCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs/c1=N\c1ccccc1 12659044 YBINNOMVIRWVBR-WCTVFOPTSA-N 465.707 6.701 0 40 JKAB O=C(Nc1cc(-c2nnc3n2CCCCC3)c(F)cc1F)c1ccccc1Oc1ccccc1 12766516 RWIQHVFEXZRUNK-UHFFFAOYSA-N 460.484 5.994 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3 13018739 UJAZNDKMLVBCNR-OAHLLOKOSA-N 457.496 5.412 0 40 JKAB Cc1csc(N(C(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)c2ccccc2)n1 13109201 CQCOBIAAVITAQT-UHFFFAOYSA-N 458.370 6.359 0 40 JKAB COCCCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)nnc1-c1ccc(Cl)cc1 13112334 AQMDGGFRRWEYPN-ZDUSSCGKSA-N 483.396 5.547 0 40 JKAB O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1cccc(Oc2ccccc2)c1 13137795 TVGRHUTYMZIBSO-UHFFFAOYSA-N 485.005 5.949 0 40 JKAB O=C(CSc1nc(-c2cccs2)nc2ccccc12)Nc1c(Cl)cc(Cl)cc1C(=O)O 13145932 UVSUCGGWIZUOEW-UHFFFAOYSA-N 490.393 6.094 0 40 JKAB CC(=O)c1ccccc1NC(=O)COC(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1 13148654 LLRIFPXMJPKXBC-UHFFFAOYSA-N 481.961 5.106 0 40 JKAB Cc1ccc(-n2c(SCCCc3nc(-c4cccs4)no3)nnc2-c2ccc(Cl)cc2)cc1 13149353 ASOZTCFGPRQJIA-UHFFFAOYSA-N 494.045 6.733 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)nnc2-c2ccc(Cl)cc2)cc1 13150379 GFNBLHYCVJGWDK-NJNPRVFISA-N 469.054 5.929 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)[C@@H](c2nnnn2C(C)(C)C)C(C)C)cc1 13498924 GHCVAVNOSPRACZ-AREMUKBSSA-N 486.664 5.594 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499570 UJYDBCVPDSTOPS-SANMLTNESA-N 476.669 5.923 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(OC)cc2)cc1 13502373 XLKPUZNWSRJWHG-MHZLTWQESA-N 487.600 5.326 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C 13919096 RIXNFYQZWDGQAE-IRWBCXAZSA-N 498.748 7.804 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 14183361 CYCPSGPVMHWRMR-BUHFOSPRSA-N 474.008 5.118 0 40 JKAB O=C(Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1)c1cccs1 14277618 VEDXVGJWPJZNLC-UHFFFAOYSA-N 494.233 6.802 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 14277691 FBLCCJFDAFJULM-JLHYYAGUSA-N 488.374 7.757 0 40 JKAB CCCn1c(C)cc(C(=O)Cn2c([C@H](C)NC(=O)c3ccc(C)cc3)nc3ccccc32)c1C 14361258 NISIXHKAOUHOKY-FQEVSTJZSA-N 456.590 5.547 0 40 JKAB COc1cc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)cc(Br)c1OC(C)=O 15016704 BXWYBZNYOROLPU-VQHVLOKHSA-N 456.292 5.027 0 40 JKAB CCC(C)(C)c1ccc(OCCCC(=O)OCCNC(=O)c2ccncc2)c(C(C)(C)CC)c1 15906000 NASDHKFWOGBNEU-UHFFFAOYSA-N 468.638 5.589 0 40 JKAB CCOC(=O)c1ccc(-c2ccc([C@H]3N=C(O)c4c(sc5c4CCN(C(C)C)C5)N3)o2)cc1 15947074 SDIIJIIZINNLGC-QFIPXVFZSA-N 465.575 5.380 0 40 JKAB CCc1cccc(CC)c1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15960795 IMURSXCWVGQGHL-UHFFFAOYSA-N 469.434 5.158 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 16347612 TXSQYWKYBLCLCS-UHFFFAOYSA-N 464.308 7.017 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc([C@H](C)CC)ccc4o3)c2)c1 16611217 PWEZGWPHUIBBCG-QGZVFWFLSA-N 473.598 6.534 0 40 JKAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5Cl)no4)ccn3n2)cc1 16842319 MDUHYAQMAWGXDJ-UHFFFAOYSA-N 475.936 5.094 0 40 JKAB COc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccc(Cl)cc3)n2)cc1 16843217 BXCGUPMRSVTZKK-UHFFFAOYSA-N 482.974 5.452 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)Nc1ccccc1F 17200845 KKCUAXISBCQRAR-UHFFFAOYSA-N 461.497 5.425 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1Cl 19820674 FVTAJAYEILTCLF-BJKOFHAPSA-N 473.960 5.048 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 19856304 PGAAFRNQZBUGDN-UHFFFAOYSA-N 487.474 5.430 0 40 JKAB CC(=O)Oc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(OC(C)=O)cc4)cc3)cc2)cc1 20095934 MCQQUZFXVGFYOX-UHFFFAOYSA-N 496.559 7.448 0 40 JKAB Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(N[C@@H](C)c2ccccc2)c2ccccc23)c(C)c1 20355999 KNRZQWPJLQUIPH-IBGZPJMESA-N 471.586 5.209 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1nc2ccc(C(=O)OC(C)C)cc2s1 20411769 YZEFTOMOPXEQPE-UHFFFAOYSA-N 463.353 5.193 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 20458315 ALMVEOAQZFVNIL-MHZLTWQESA-N 494.657 5.487 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)c2)cc1 20487300 TVAKSKFYXMZPOI-UHFFFAOYSA-N 476.425 6.464 0 40 JKAB Cc1c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)oc2c1C(=O)CC(C)(C)C2 20546478 RKGYHRQKNPCVDS-UHFFFAOYSA-N 456.586 5.291 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(F)cc4)cc3s2)c(C)c1 20894994 UQJVBVFAFPRJPD-UHFFFAOYSA-N 465.575 6.035 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 22526809 BXBQEQGUNCCNLU-SANMLTNESA-N 488.609 6.054 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccccc1 22530191 HAGSLHUITIYGCN-VWLOTQADSA-N 485.049 5.823 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1cccc(OCc2ccccc2)c1 22707275 XZMAGWXRWUDBNP-UHFFFAOYSA-N 470.981 7.448 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1c(F)c(F)c(F)c(F)c1F 22709003 ORZZCSICYRMOAW-UHFFFAOYSA-N 473.184 6.749 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)cc3n2)cc1 22750209 FMWTYFYYVOYSSO-UHFFFAOYSA-N 492.048 6.160 0 40 JKAB CCOc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)nc12 22889345 HYAODOMHZFRTFB-QHCPKHFHSA-N 486.637 6.429 0 40 JKAB CC(C)N(C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)C1CCCCC1 24143954 RKHTWVYRKCIQPI-KRWDZBQOSA-N 464.079 5.205 0 40 JKAB Cc1ccc(Cn2c([C@H]3CC(=O)N(c4ccccc4Br)C3)nc3ccccc32)cc1 27792795 NSEFSKLTBMBKFD-IBGZPJMESA-N 460.375 5.676 0 40 JKAB Cc1nonc1COc1ccc(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)cc1 27795561 GTWQEUSANSKWIE-UHFFFAOYSA-N 473.967 5.007 0 40 JKAB Cc1c(C(=O)Nc2nc(-c3ccc(Br)o3)ns2)oc2ccc(Br)cc12 28405110 VJISUOBVPMZORB-UHFFFAOYSA-N 483.141 5.630 0 40 JKAB CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C 28882419 IBLPTYJTKWQCDX-NGLILROZSA-N 472.622 5.408 0 40 JKAB biogenic,in-vitro COc1cccc(NC(=O)Cn2c([C@@H](C)NC(=O)c3ccc(Cl)cc3Cl)nc3ccccc32)c1 32957745 NOOOCYKYXMVMMR-OAHLLOKOSA-N 497.382 5.481 0 40 JKAB CN1CCc2c(sc(NC(=O)c3sc4ccccc4c3Cl)c2-c2nc3ccccc3s2)C1 33077524 GGKUIICMZNDJAI-UHFFFAOYSA-N 496.082 7.133 0 40 JKAB CCOC(=O)C1=C(C)N2C(=NC3=C(C[C@@H](C)C/C3=C\c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)S1 33860966 FRVQCCCBFWYKDX-OEHKRHEFSA-N 492.591 6.987 0 40 JKAB CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2)c2cc(Br)ccc21 33926955 HFZGPAFTKMZSHJ-LTGZKZEYSA-N 486.369 5.445 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(C)Cc2ccc(C(F)(F)F)cc2)sc2c1CC[C@@H](C)C2 34856236 STEGQUGUEKRUIS-HUUCEWRRSA-N 482.568 5.527 0 40 JKAB CC[C@H]1CCc2c(c(-c3ccc(Br)cc3)nc3c(-c4ccc(Cl)cc4)cnn23)C1 35325653 JENICYLXYXAHJE-HNNXBMFYSA-N 466.810 6.994 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2C(F)(F)F)S/C1=C/c1ccc(Cl)cc1Cl 35647478 BNZYKTAZDITYPG-LHHJGKSTSA-N 451.684 6.557 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1 40005453 JHCHNEDVEIOVPJ-LJQANCHMSA-N 460.843 5.320 0 40 JKAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1c(F)cc(F)cc1-c1ccccc1 40156227 RLVJNSGTOVPMTC-UHFFFAOYSA-N 479.533 5.770 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccc(F)cc2)cc1 44848598 QXERQAVWJHSENY-AREMUKBSSA-N 498.620 5.323 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 44902266 XNNSAIZKEJPCKG-KRWDZBQOSA-N 472.994 5.339 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 44902833 YKCJOZLDBQVKPA-UHFFFAOYSA-N 467.827 5.164 0 40 JKAB FC(F)Oc1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccccc2)[C@@H]3c2ccc(OC(F)F)cc2)cc1 51330377 FIWOXFYZQXGXPG-XDTRZITMSA-N 496.504 7.690 0 40 JKAB CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1 57222901 YNYJLGDLMZSDLT-UHFFFAOYSA-N 477.992 5.091 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](c1ccccc1)N1CC=C(c2ccccc2)CC1 58160390 ZGVGNJROUMBWGB-DEOSSOPVSA-N 470.922 6.828 0 40 JKAB COc1ccccc1Nc1nn(CN2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c(=S)s1 62590065 DJYLNRIFFROEMM-INIZCTEOSA-N 498.609 5.452 0 40 JKAB CC[C@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCCN2C(=O)OCc2ccccc2)cn1 72215172 XYCWSVKVYNVXHB-NZQKXSOJSA-N 467.610 6.485 0 40 JKAB O=C(CN1CCCCC1)Nc1ccc(-c2cc(-c3ccccc3)c3ccc(Cl)cc3n2)cc1 79060769 CFPLBKMGSULILM-UHFFFAOYSA-N 455.989 6.647 0 40 JKAB CC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 100584078 VVWYNQNQPZKURA-XCBLRWGCSA-N 477.560 5.411 0 40 JKAB Cc1cccc(-n2nc(C)c([C@@H](c3ccccc3O)c3c(C)[nH]n(-c4cccc(C)c4)c3=O)c2O)c1 102652236 HKODJRPLKPNKLS-MHZLTWQESA-N 480.568 5.176 0 40 JKAB COc1cccc([C@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 102707697 JAKSDEKBLIRJKK-BHIFYINESA-N 469.324 5.053 0 40 JKAB C[C@@H](NC(=O)Cc1ccc(Cl)cc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 108976489 IMKWIHKRTMRYJI-IQGLISFBSA-N 472.029 5.151 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1Cc1c(Cl)cccc1Cl 214834947 JPAKERIADLVYNP-LPYMAVHISA-N 470.377 6.809 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 216409159 QAYZWLVGIOWYCZ-INIZCTEOSA-N 458.967 5.031 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 222713591 NHDPSJZPXXPMFL-SANMLTNESA-N 478.633 5.330 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 222813670 VXUKWJKUIVJKCK-OAQYLSRUSA-N 477.048 6.194 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1)c1ccc2c(c1)CCCC2 223055570 NOORRAFLWHKCBU-SANMLTNESA-N 476.642 5.864 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)c(C)n(-c2cccc(Cl)c2)c1C 223084647 PMDJKQSGAHOLKR-FTJBHMTQSA-N 479.093 6.756 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223116955 QRPJBGKHUMPNQN-BJKOFHAPSA-N 452.023 6.609 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21 223120200 SEPUICROMFUTOX-IURUZKCNSA-N 486.637 6.170 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 223261165 ZHKKQPATORCQOU-YWEHKCAJSA-N 488.697 5.783 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 223314545 NODLWORKQBEOMY-XMMPIXPASA-N 485.411 5.148 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 223361742 NTZOWOMMLULIPJ-GOSISDBHSA-N 495.447 5.495 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 223454960 QMNKDLGHVINCAF-VWLOTQADSA-N 464.606 5.002 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 223750703 AKJDMWNQMHOFGC-JOCHJYFZSA-N 499.479 6.089 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223792424 RPOWIHINGJHTON-QHCPKHFHSA-N 473.057 5.740 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 223807903 GSCMCXRWXMVZBY-VWLOTQADSA-N 457.058 6.120 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 223817346 KGPMZENUERSNEC-QHCPKHFHSA-N 479.061 6.075 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 223829685 UOCAIXFJFOCBDN-LOSJGSFVSA-N 484.581 5.146 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 223856837 YXZBANAPVQILJF-IBGZPJMESA-N 459.055 5.439 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1 223891918 AJRJFMSRWURATQ-IZZNHLLZSA-N 486.666 6.377 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1 223907262 VXSPDPAWOHKKNK-FTJBHMTQSA-N 469.614 5.124 0 40 JKAB Cc1ccccc1N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1 223912036 TZSHGWMNVITOQA-UHFFFAOYSA-N 451.032 5.175 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223925748 AFXSSTVIUSNJSD-IBGZPJMESA-N 491.459 5.937 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1Cl 224033027 QRAMUIAVJYQRIS-DQEYMECFSA-N 489.984 6.209 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 224138735 KJJQHKIMMSUPBC-NRFANRHFSA-N 467.462 5.479 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224282283 AABOKLAJEYHCDP-MHZLTWQESA-N 472.629 5.101 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(COc3cc(C)cc(C)c3C)c2)cc(C(=O)OC)c1 224283631 VZNBVDYWSNDENN-UHFFFAOYSA-N 491.540 5.025 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)c1 224316175 POQOJKCDHSRJKE-JWQCQUIFSA-N 469.566 5.834 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 224346471 AVWJENPZWORCFU-BJKOFHAPSA-N 460.006 5.660 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1CSc1ccc(Cl)cc1 224392301 LKFWYPQHJCHFJF-UHFFFAOYSA-N 481.061 6.220 0 40 JKAB COc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1 224475697 RIXIMMXAMMPWHN-QHCPKHFHSA-N 472.629 5.407 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 224562867 GTDQMKGUXDVLKZ-MUUNZHRXSA-N 472.629 5.647 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1COc1cc(C)cc(C)c1C 224609187 ASFQMVULCVQAPC-UHFFFAOYSA-N 468.391 6.604 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1 224624114 QFVYWHLJJXXPAW-RPWUZVMVSA-N 471.538 5.011 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccs3)cc2)cc1 224726492 PYEXKBURDCHTJC-BJKOFHAPSA-N 459.596 6.121 0 40 JKAB Cc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224729071 VPGHZVFQCHBSED-NRFANRHFSA-N 487.109 6.387 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 224800768 PWABIJLWQDANCN-QFIPXVFZSA-N 479.448 5.569 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)c1 224830652 AZDUNOBSDNSFDN-GOTSBHOMSA-N 491.642 5.140 0 40 JKAB O=C(c1cccc(C(F)(F)F)c1)N1CCS/C1=C/c1csc(NCc2ccccc2)n1 225256337 HLPGDNUZTSMUMS-XDHOZWIPSA-N 461.534 5.962 0 40 JKAB OC1(c2csc(CN3CCc4ccccc4C3)n2)CCN(Cc2ccccc2C(F)(F)F)CC1 225425234 RHDFTOXRIDOXDV-UHFFFAOYSA-N 487.591 5.204 0 40 JKAB biogenic,in-vitro CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(CC)cc1 225510950 WMZKHBLSHWPCFK-GDLZYMKVSA-N 488.647 5.877 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1)c1ccccc1 225579553 DWAHUYMQTBUBAU-LJQANCHMSA-N 494.010 5.821 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 225692008 MCRULDKEBBFSPM-OPAMFIHVSA-N 483.867 6.302 0 40 JKAB Cc1cc(N2CCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225986430 MZUGRCNOSYAWSV-UHFFFAOYSA-N 458.075 5.617 0 40 JKAB O=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]([C@H](Nc2ccc(Cl)cc2)c2ccc(Cl)cc2)C1 257235121 GWNYFHCMTUZFCP-UBFVSLLYSA-N 485.411 6.166 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccc(F)cc3)ccc2O1 257275449 NPLIGQTYYMYBPF-NDEPHWFRSA-N 495.978 5.461 0 40 JKAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCCn3cccn3)cc2)CC1 257297413 RHDXZYWVQYSETG-MUUNZHRXSA-N 463.622 5.111 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(Cl)cc1Cl 408553513 AKCUPKXPUSHVPU-UHFFFAOYSA-N 467.381 6.243 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(CNc2ccc(Br)cc2)cc1Cl 408558024 ROKYFIRPWXVESV-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1NC(=O)c1cccc(Cl)c1 408561417 SFSGNGIBVBAJRB-UHFFFAOYSA-N 466.893 5.070 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1 408573258 NEUJXDWQZLGCLM-WYMLVPIESA-N 480.549 5.985 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccccc2C)cc1Cl 408578767 MBXULOQJDKDIEU-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)cc1Cl 408587488 CWICCTLCTLETMK-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1 408663115 LFSONQOATZXVNA-UHFFFAOYSA-N 458.558 5.438 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 408667271 QAGKEZFKDHIJBY-XLNZFTOWSA-N 467.562 5.108 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Cl)cc2Cl)c2ccccc2Cl)cc1 408683203 KTGZZOITJZFNPN-QFIPXVFZSA-N 467.801 6.743 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5cccc(C)c5C)cc4)c3)C(=O)[C@H]2C1 408686417 SKDJXZXSBZIAQN-UIOOFZCWSA-N 480.564 6.194 0 40 JKAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408705290 BLJRYTAXGNVHHT-ZDUSSCGKSA-N 483.348 5.339 0 40 JKAB CCCCOc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)c2ccccc12 408804878 BXFXBWGBMHRCKU-UHFFFAOYSA-N 451.999 6.744 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(Cl)cc3)cc2)c1 408926064 NWHWRWDFFXTZSL-UHFFFAOYSA-N 461.008 5.570 0 40 JKAB O=C1S/C(=C\c2cc(Br)c(Br)o2)C(=O)N1Cc1c(F)cccc1Cl 408952722 MICRXYRCQOBQNX-XGICHPGQSA-N 495.551 5.834 0 40 JKAB O=C1N[C@H](c2ccc(OCc3ccccc3Cl)cc2)Nc2c1sc(=S)n2-c1ccccc1 408975454 KMZXTNVVUBPRCK-OAQYLSRUSA-N 480.014 6.355 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O 409093596 BBKOUJJNZAVEEK-YVLHZVERSA-N 495.782 5.176 0 40 JKAB Cc1ccc(NCc2c(OCc3ccc(Br)cc3)ccc3ccccc23)cc1Cl 409114951 FOTXPMOWTLBMFB-UHFFFAOYSA-N 466.806 7.755 0 40 JKAB Cc1ccc(OCCCn2cc(/C=C3\SC(=O)N(c4ccc(C)cc4)C3=O)c3ccccc32)cc1 409143227 ZTKZBWFGMZQPIR-IMRQLAEWSA-N 482.605 6.968 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 409178451 IKDXIUPRGLAAEI-GSLIJJQTSA-N 499.950 5.577 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1O[C@H](C)CC 409194588 PJUCRAWAJLTRHT-KZKLBEMASA-N 466.386 6.810 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2)c(Cl)c1)c1ccccc1 409375378 JWUBAGFFEWWYLS-HNNXBMFYSA-N 479.385 5.050 0 40 JKAB CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nnc(SCc4ccc(C)cc4)n3c2c1 575616761 ZKYYQCQAXIISQR-IBGZPJMESA-N 491.661 5.219 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCN1C(=O)COc1ccc(Cl)cc1 643582363 VGFCOQVVEYXWDU-QFIPXVFZSA-N 487.040 5.297 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@H](c4cccc(Cc5ccc(F)cc5)n4)C3)CCOCC2)c1 2037846239 VUTWIOKTJNIGJK-DEOSSOPVSA-N 472.604 5.574 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccccc1Cl 902553 SYVQVFYVICJXDW-QHCPKHFHSA-N 466.944 5.106 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)Nc2cccc(OC)c2)cc1 920107 VUWQKHGKZMJGPO-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2-c2ccccc2)c(C)c1 924629 IKLVKKCBRWGXSV-UHFFFAOYSA-N 482.613 5.276 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3cccs3)nc3c(C)cc(Br)cc23)c(OC)c1 993390 JHFIZAZUHTYBMN-UHFFFAOYSA-N 483.387 6.304 0 40 JKAB CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccccc2NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1 1749629 XJHPIXOSCHOMQF-DNQXCXABSA-N 484.684 7.568 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3cccs3)sc2c1 2242047 IFJZGFZZFCONAH-HXUWFJFHSA-N 460.536 5.531 0 40 JKAB COC(=O)c1c(NC(=O)c2c(N)n(-c3ccccc3)c3nc4ccccc4nc23)sc2c1CCCC2 2315326 HCZFAZSXQPLPMJ-UHFFFAOYSA-N 497.580 5.135 0 40 JKAB CCCCCCSc1nc2ccc(I)cc2c(=O)n1-c1ccc(OC)cc1 2321988 VHZGFXRUSPRXMD-UHFFFAOYSA-N 494.398 5.671 0 40 JKAB CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl 2383488 WKRNASCCTUPSAC-OAQYLSRUSA-N 499.991 5.944 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccco1 2388474 QKXKLEJRWWEQIA-UHFFFAOYSA-N 474.007 5.409 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCC(C)C 2402686 AXSDSHQTENZLRN-XMMPIXPASA-N 477.488 5.314 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 2412041 PLWACCHTEUFVCW-NRFANRHFSA-N 450.878 5.281 0 40 JKAB CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccc(C)cc3)c(N)c2c1-c1ccc(Cl)cc1 2427932 PRCFMVOYYVHMDX-UHFFFAOYSA-N 479.989 6.245 0 40 JKAB O=C(COc1ccc(-c2ccccc2)cc1Br)NCCOc1cccc2ccccc12 2553819 QWCIXVYKBNHIDA-UHFFFAOYSA-N 476.370 5.843 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 2593032 IOBHCJLOYQIIIH-OQHXTRMZSA-N 481.445 5.965 0 40 JKAB COC(=O)c1sc2nc(C)nc(S[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)c2c1C 2652516 ZMBPIGIGUPRLTQ-HSZRJFAPSA-N 487.606 6.292 0 40 JKAB CCCCCSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Br)cc1 2721812 SKKJFCYPARKQOJ-UHFFFAOYSA-N 472.451 6.281 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C(F)(F)F)c4)c3N2)cc1 3012669 UFVICOQGZRVASX-ZWKOTPCHSA-N 468.401 6.123 0 40 JKAB O=C(N[C@@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1Cl 3109635 XMYCTEFOLJHLTC-CQSZACIVSA-N 456.982 5.641 0 40 JKAB Cc1cc(C(C)(C)C)ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 3183676 WLLAZHHJAWNKQR-UHFFFAOYSA-N 487.021 5.764 0 40 JKAB O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)Nc1cc(Cl)cc(Cl)c1 3227728 CHEUZKKFVKESNS-UHFFFAOYSA-N 452.721 5.650 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 3256362 GTUSMZJMKPWUGJ-KRWDZBQOSA-N 469.570 5.283 0 40 JKAB COc1ccc(-c2nnc(SCc3c(F)cccc3Cl)n2CCc2ccccc2)cc1 3272561 JSLHKDIZLNVEPB-UHFFFAOYSA-N 453.970 6.281 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COc3ncnc4scc(-c5ccccc5)c34)ccc21 3377598 RKRKRHUMCOXSAQ-UHFFFAOYSA-N 478.577 6.504 0 40 JKAB COc1cccc(CN(C)[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1OC 3384500 YDQRPYXWVLUJHG-QFIPXVFZSA-N 459.373 5.822 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2sc3c(c2c1=O)CCC3 3446676 DFZOZYLOBFOKGV-UHFFFAOYSA-N 489.666 6.145 0 40 JKAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)c1 3655618 GHZDPTLCJHNMQD-GOSISDBHSA-N 459.517 6.641 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656062 MLCVSUVJAMEYRY-AREMUKBSSA-N 483.520 5.364 0 40 JKAB CCCCCOc1ccc(C(=O)N2CCN(C(=O)c3ccc(OCCCCC)cc3)CC2)cc1 4792202 CCNZMBNRGSOBSL-UHFFFAOYSA-N 466.622 5.423 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 6193483 HDKQUGRXPNDABU-UHFFFAOYSA-N 477.630 5.463 0 40 JKAB Cc1ccc(NC(=S)N(CCc2cccc(C)c2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6245268 POODGUKRWLVKCN-UHFFFAOYSA-N 485.609 5.315 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc3ccccc23)cc1 6280160 PBFKGQOIXIQBKI-UHFFFAOYSA-N 464.594 6.051 0 40 JKAB COc1c(Br)cc(Cl)cc1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12 8397416 UVMIJZPDMNSLIQ-UHFFFAOYSA-N 493.832 7.871 0 40 JKAB Cc1ccccc1-n1c(SCc2ccccc2)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3 8432646 ZNCRYZVXBWLWKD-NRFANRHFSA-N 462.640 6.145 0 40 JKAB Cc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1S(=O)(=O)Nc1ccccc1Cl 8693876 GTOTYNGNWAPMAA-UHFFFAOYSA-N 461.008 5.642 0 40 JKAB aggregator COc1ccc(Br)cc1-c1nc(CSc2nnc(C3CC3)n2C2CC2)cs1 8768207 QAWAKNWQAOLRHS-UHFFFAOYSA-N 463.426 5.677 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 8816279 ZFCKXPCJDXRVOV-UKWGHVSLSA-N 489.380 5.596 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4ccccc4c3)cc2Cl)CC1 8897282 ZICPSQRHZLNUCX-UHFFFAOYSA-N 495.048 5.069 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)c(F)c1F 8898411 SVSSVBBULHOTIS-UHFFFAOYSA-N 489.922 5.268 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 8900154 UAGUXQBGPHRUAT-UHFFFAOYSA-N 482.150 7.369 0 40 JKAB CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1 8922999 AZDKFPRLDKSJMI-VWLOTQADSA-N 470.352 5.400 0 40 JKAB CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)c1cn(C)c2ccccc12 9095943 MGTJVXDGJKQYNY-UHFFFAOYSA-N 496.036 5.298 0 40 JKAB COc1ccc(Oc2c[nH]nc2-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O)cc1 9130650 YYSVIPOWMAHEAR-UHFFFAOYSA-N 457.313 6.469 0 40 JKAB Cc1cccc(-n2c(SCc3ccc(F)cc3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)c1 9169071 TUIXCZWFXOXAID-OAQYLSRUSA-N 480.630 6.284 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccc(Cl)cc2Cl)n2c(nc3ccccc32)N1 9288540 PUHSMYMBFDBUBJ-QHCPKHFHSA-N 463.368 6.579 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccc(F)cc2)C[C@H](c2ccc(C)cc2)N3)cc1 9291328 WQPRQOKXJIPKOR-FTGVMEITSA-N 483.547 5.532 0 40 JKAB C[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N1CCC(C(=O)Nc2ccccc2O)CC1 9336299 RWXSEXNJKQUCOD-IBGZPJMESA-N 475.614 5.221 0 40 JKAB O=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)c1ccccc1 9368396 POHHTFYQIOJHAK-UHFFFAOYSA-N 468.785 5.181 0 40 JKAB COc1ccc(NC(=O)CC2CCCC2)cc1S(=O)(=O)Nc1cc(C)ccc1Br 9403619 CACDNZQXHCQHQG-UHFFFAOYSA-N 481.412 5.086 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1S(=O)(=O)N(C)C 9478963 IVUFUHUOBILSRM-UHFFFAOYSA-N 495.988 5.066 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2)Nc1ccccc1 9633237 JOPHKCNCWOZWJZ-KNTRCKAVSA-N 450.494 5.223 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1cccc(OC)c1 9674346 URWCPHDKNFKOFE-PKTZIBPZSA-N 484.581 5.177 0 40 JKAB CN(C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1)[C@@H]1CCCc2ccccc21 9872345 FJAKAAZGWHDGIY-OAQYLSRUSA-N 483.037 5.474 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(Cl)c4)nc3c2)cc1 9906639 JLKZOGKLZPZCDT-MRXNPFEDSA-N 494.016 6.761 0 40 JKAB COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)c1OCc1ccccc1 9934417 ISRNCRCLQUYOEN-AREMUKBSSA-N 495.583 5.410 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccccc2SC)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300896 XMXHVQKFWZBCPJ-UHFFFAOYSA-N 484.643 5.122 0 40 JKAB O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1ccc(Cc2ccccc2)cc1 11617469 ZKTGTXVNUQIHTH-UHFFFAOYSA-N 462.574 7.446 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(C)c(C)n(Cc3ccccc3)c2NC(=O)c2ccc(F)cc2)cc1C 11692093 XMGVEQNJDPJVOZ-UHFFFAOYSA-N 490.600 5.994 0 40 JKAB CCOc1ccc(C(=O)NCC23CC4CC(C2)CC(CNC(=O)c2ccc(OCC)cc2)(C4)C3)cc1 12411711 MTTJXVQWPLYRGW-UHFFFAOYSA-N 490.644 5.230 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3c2ccc2ccccc32)cc1 12486489 NIYIUWYQHOKROE-UHFFFAOYSA-N 470.370 6.435 0 40 JKAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)cc2)C1 12493641 UXLTZDXSAZTQKT-MRXNPFEDSA-N 481.599 5.229 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2 12600309 FHFDLQSPLSOXCS-UHFFFAOYSA-N 455.004 6.575 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(C(C)(C)CC)cc2)c1 12685532 SAHGSYBLJZPEHR-UHFFFAOYSA-N 486.033 6.462 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)Nc2ccc(Cl)cc2)cc1 12706265 CMSRENVKCWORIX-UHFFFAOYSA-N 459.977 6.341 0 40 JKAB COc1ccc([C@@H](CNC(=O)Cc2coc3cc4c(cc23)CCC4)c2c[nH]c3ccccc23)cc1 12771281 CWEHWXHWNKWOHR-AREMUKBSSA-N 464.565 5.902 0 40 JKAB CC(=O)c1ccc(-c2ccc(C(=O)N[C@H](CC(=O)OC(C)C)c3ccccc3Cl)o2)cc1 12856243 KKUDNXUYBDKYKN-OAQYLSRUSA-N 453.922 5.615 0 40 JKAB COc1ccccc1[C@H]1CN2C(=O)N(Cc3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12877206 MPTSIRRPMCINFO-PIKZIKFNSA-N 451.526 5.002 0 40 JKAB biogenic O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1ccnn1Cc1ccc(Cl)cc1Cl 12883431 WSNNBBJBGCCWGK-UHFFFAOYSA-N 477.298 5.743 0 40 JKAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)Sc2cc(C(=O)NC3CC3)c3ccccc3n2)cc1 12992334 MIPZYIQVHCJYIP-MRXNPFEDSA-N 461.587 5.085 0 40 JKAB O=C(/C=C/c1ccccc1)OCC(=O)c1ccc(-n2nncc2-c2cccc(C(F)(F)F)c2)cc1 12998154 ALTOYVATNWETOS-NTEUORMPSA-N 477.442 5.392 0 40 JKAB Brc1cccc(OCCSc2nc(C3CCCCC3)n(-c3ccccc3)n2)c1 13026947 FSQKJMGALNBHMS-UHFFFAOYSA-N 458.425 6.249 0 40 JKAB O=C(CSc1nc2ccccc2n1-c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1 13041550 LMKLXBMRYZFHGG-UHFFFAOYSA-N 486.600 6.853 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13064553 RIMQFUVWNWWTGJ-HSZRJFAPSA-N 450.631 5.172 0 40 JKAB C[C@@H](Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)C(=O)N(C)C1CCCCC1 13098571 GSSFPWCWEPFDEK-GFCCVEGCSA-N 460.547 5.452 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)c(C)c2)ccc1OCCOc1ccccc1 13116992 DLVCKAWCPDANHP-UHFFFAOYSA-N 470.363 5.866 0 40 JKAB CC[n+]1c(/C=C2/C=C(/C=C/C=C/N(C(C)=O)c3ccccc3)CC(C)(C)C2)sc2ccccc21 13401564 DCEJGKWJYMNTSD-UHFFFAOYSA-N 469.674 7.462 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499006 WBCQXMVFPHUXHN-AREMUKBSSA-N 486.664 5.676 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500795 GJYVPXGWZQODCB-VWLOTQADSA-N 486.664 5.820 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500914 IYGWRXPTICYZQF-RUZDIDTESA-N 474.609 5.465 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1 13502288 QUSXZPKVSMXJLJ-SANMLTNESA-N 490.003 5.775 0 40 JKAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1Cl 13563317 COFYBDSMULTUNP-UHFFFAOYSA-N 485.005 5.055 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CN4CCc5cc6c(cc5C4)OCCCO6)cc3)sc2c1 13573165 UMAXANLLEAYRLW-UHFFFAOYSA-N 485.609 5.430 0 40 JKAB CCC1=NN(c2ccccc2)[C@@]2(SC(c3ccccc3)=NN2c2ccccc2)c2ccccc21 13658328 APJUFKNIDZFXMG-LJAQVGFWSA-N 460.606 7.046 0 40 JKAB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 13806301 QELXDQHSKNAKKE-ZNZIZOMTSA-N 490.531 5.064 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1Cl 13940665 IUUWHKHPMACVPF-UHFFFAOYSA-N 463.267 6.731 0 40 JKAB COc1cc(Cl)c(C)cc1-n1c(S[C@H](C(C)=O)c2ccccc2)nc2ccccc2c1=O 14084524 VFWQSYZGDSRBKI-HSZRJFAPSA-N 464.974 5.779 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 14154439 HUHJKZVPSRLUOV-QHCPKHFHSA-N 473.019 5.229 0 40 JKAB Cc1cc2nc(-c3ccc(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3)oc2cc1C 14272262 IQAFIMGTZDNEJD-UHFFFAOYSA-N 454.570 7.177 0 40 JKAB O=C(Cc1csc(-c2ccccn2)n1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 14634790 FLXSEYRDGFVVAU-UHFFFAOYSA-N 488.638 5.257 0 40 JKAB CCOCCCNc1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1 14702874 PERNYVRGJTYDKA-JTQLQIEISA-N 468.954 5.168 0 40 JKAB COc1ccc(-c2c/c(=N/c3ccc(Br)cc3)c3cc(C)ccc3o2)cc1OC 15912694 SNXXKWHKEQTIFS-QOMWVZHYSA-N 450.332 6.420 0 40 JKAB Cc1cc(SCC(=O)N2N=C3/C(=C/c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)nc2c(C)cccc12 16044542 WBJYOIZPYCGELP-WECQKCFOSA-N 497.620 6.953 0 40 JKAB CCNc1nn(CC(=O)Nc2ccc(C(C)C)cc2)c(N)c1-c1nc(-c2cccc(Cl)c2)no1 16847072 TZQTYZYJWJRUIS-UHFFFAOYSA-N 479.972 5.030 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 20490517 XHXNKUCEDXBWOG-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccccc3)C2)cc1 20491290 MKUCQXDKIATBCF-BJKOFHAPSA-N 468.582 5.173 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(N2CCOCC2)c(Br)c1 20611603 LNLGZYBRGPATJE-JXMROGBWSA-N 487.781 5.851 0 40 JKAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccccc1 22274050 XXKZWBMBOIABMF-UHFFFAOYSA-N 498.648 5.673 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(Br)cc3Cl)o2)cc1Cl 22531361 VRUYFHLSSGWKQR-RMKNXTFCSA-N 451.147 6.976 0 40 JKAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc([C@H](C)CC)cc4)cc3n2)cc1 22565500 GXXZTRYIYVIRJV-GOSISDBHSA-N 458.562 5.659 0 40 JKAB O=C(OCc1ccc(-c2cccc(Cl)c2Cl)o1)c1cc(Br)ccc1Cl 22568047 WROFUZFCZRIMLR-UHFFFAOYSA-N 460.538 7.026 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CN1CCC[C@H]1c1cccs1 24822085 DVMTXTIRXWGFTD-QFIPXVFZSA-N 493.629 5.573 0 40 JKAB CN(C)C(=O)/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccc(Cl)cc1 27023369 QKXTWRBRBQBEDR-CPNJWEJPSA-N 462.855 5.478 0 40 JKAB Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)NCCN(C)C)cc1 27026002 TYERKMJPCYJFAU-PXLXIMEGSA-N 486.399 5.011 0 40 JKAB Cc1c(C(=O)NC[C@@H](c2cccs2)N2CCCCCC2)oc2ccc(Br)cc12 27662671 VFGVKIRLQSRLRM-SFHVURJKSA-N 461.425 5.912 0 40 JKAB O=C(Nc1ccc(Br)cc1C(F)(F)F)c1ccc(COc2ccc3c(c2)OCO3)o1 28223630 LMNJRXZLUNXFHI-UHFFFAOYSA-N 484.224 5.621 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(CN2CCCc3ccccc32)cc1 30849870 WHYFEUXXJKCPOY-UHFFFAOYSA-N 455.783 6.308 0 40 JKAB COc1ccccc1NC(=O)C1=CNC(C)=C(C(=O)Nc2ccccc2OC)[C@@H]1/C=C\c1ccccc1 31817425 PWUAIOFBJTWJCZ-WLBHNISZSA-N 495.579 5.372 0 40 JKAB Cc1cc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)nc2c(C)cccc12 33489285 WBJYOIZPYCGELP-PHLCVJTESA-N 497.620 6.953 0 40 JKAB N=C(O)c1cc2cc(Br)ccc2o/c1=N\c1cc(C(F)(F)F)ccc1N1CCCCC1 33776099 OCFMVHYPBVJGBW-HFTWOUSFSA-N 494.311 6.320 0 40 JKAB C/C=C(/C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)C[C@H](C)[C@@H]1C)OCO3 33842480 PZUDCPSZWPLXKT-XXDSNBTQSA-N 498.572 5.496 0 40 JKAB biogenic Cc1ccc(C2=NN3[C@H](c4ccc(OCc5ccccc5)cc4)Oc4ccc(Cl)cc4[C@H]3C2)o1 36352205 VZNCGAWSDMKPGG-NAKRPHOHSA-N 470.956 7.063 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(Br)c(C)c1)S(=O)(=O)c1ccccc1 44792262 QJLYSTYIYLUNSO-UHFFFAOYSA-N 487.419 5.154 0 40 JKAB O=C(Nc1ccc(C(=O)Nc2ccccc2)cc1)c1ccc(CSCc2ccccc2)cc1 59960878 QHFJLVLRPIWONF-UHFFFAOYSA-N 452.579 6.625 0 40 JKAB O=C(Nc1cccc2ccccc12)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985683 XWFNDWWWKVTWTD-XMMPIXPASA-N 478.957 5.088 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2ccsc2c1=O 67205276 UMIVCZJXBAWAFF-UHFFFAOYSA-N 486.018 5.208 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)Nc1ccc(Cl)cc1 67689390 BXFFZBKPOUQZBM-UHFFFAOYSA-N 470.381 5.482 0 40 JKAB C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 70451082 HFGSQOYIOKBQOW-JWRSQPDUSA-N 472.710 6.060 0 40 JKAB biogenic,in-vitro O=[S@](c1ccccc1)c1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 77292581 RQFZUKGPRWEUHC-XJFCNFDWSA-N 471.409 6.315 0 40 JKAB in-vitro O=C1Nc2ccc(Cl)cc2[C@@]12C=C(c1ccc(Br)cc1)Nc1ccccc1S2 101070180 WZUJJAGZQHXJAK-QFIPXVFZSA-N 469.791 6.509 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)C=C(O)[C@@H]2[C@@H]1c1ccc(F)cc1 102435904 UUPLKWYRPMOBOB-PIVNMMCNSA-N 460.936 6.905 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)C(F)(F)F)[C@H](c3ccc(Cl)cc3Cl)C2=C(O)C1 102873700 NPHHBATVWORJPC-HXUWFJFHSA-N 483.317 7.348 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OC(=O)c3ccccc3)cc2)o1 102910927 VMTGSNQMAIHULL-IGKIAQTJSA-N 484.939 6.703 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccc(OCc2ccc(C)cc2)cc1 105093650 OKJPQOMDKPGRSU-XMMPIXPASA-N 479.001 5.331 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)c1C 107633789 YRCWDYLJGCDBNU-UHFFFAOYSA-N 486.999 7.379 0 40 JKAB CC(=O)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118917129 UEAHDXNBOHLSCM-WISXTLMCSA-N 490.728 8.186 0 40 JKAB O=C1S/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 205658087 YDPXAMLQLIDTGP-LSHDLFTRSA-N 465.914 6.098 0 40 JKAB O=C1S/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)N1Cc1ccc(Br)cc1 214941541 FCPPSIZBOLZMKK-KGENOOAVSA-N 466.356 6.478 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c(C)c1 216429233 YVSYSUPDTKITGE-OAQYLSRUSA-N 450.604 5.521 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 222935886 AKUVACBTYSLACG-MUUNZHRXSA-N 456.630 5.583 0 40 JKAB Cc1cccc(N(CCCC(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)S(C)(=O)=O)c1C 223051875 CLBUMVLJRINWGC-HSZRJFAPSA-N 484.662 5.193 0 40 JKAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223202069 VHMMQVJAUGHOHR-VWLOTQADSA-N 466.984 5.391 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 223696936 JBHLZUSAQZIXQF-FIPFOOKPSA-N 474.620 5.540 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 223782081 CINBWGZXNSSFEU-DEOSSOPVSA-N 467.009 5.596 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(OCC)cc2)cc1 223829103 XFQMALSNBOYTFP-SXOMAYOGSA-N 484.625 5.847 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 223878824 NKKNQWSGLHPILQ-ZDUSSCGKSA-N 459.826 5.292 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224252891 RIMZDADICRFZTL-MHZLTWQESA-N 491.075 6.136 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)cc1 224254959 SKJUUCMTQWAJGS-JWQCQUIFSA-N 469.566 5.614 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224256824 XWJTURUPOVFQJK-SANMLTNESA-N 477.048 5.746 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 224276870 RTFKXJQNSXSBGT-IBGZPJMESA-N 459.030 5.206 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1C 224474798 CDQLOBXNWGKSOE-JWQCQUIFSA-N 459.018 6.320 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 224476108 TYVUUKPTXKBRIS-JOCHJYFZSA-N 481.851 6.056 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 224476183 RMRCTIMSNWQNKA-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccccc1C(C)(C)C 224508217 BVBVBFVEVXMXQQ-UHFFFAOYSA-N 491.628 5.952 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCN(Cc2ccc(Br)cc2)CC1 224547542 SPNRXPRMTYGORH-UHFFFAOYSA-N 463.375 6.199 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C2CCCCC2)c1C 224563928 ATONBOAZKRIEDJ-FTJBHMTQSA-N 460.647 6.191 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1ccc2ccccc2c1 224641715 QJMMEDRIFBYZBF-UHFFFAOYSA-N 466.364 7.377 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 224876836 BOCIISAWEAFQKX-QGZVFWFLSA-N 463.405 5.238 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1Cl 224969537 DPACUEJRDLYNHC-ZEQRLZLVSA-N 496.419 6.834 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224974049 LICNHNFRJFDKGP-MUUNZHRXSA-N 490.619 5.458 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 225024628 QKGFRZANRSKJAH-VWLOTQADSA-N 471.041 5.755 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c(I)c1 225028653 GKAAHTFIQVAXAR-UHFFFAOYSA-N 493.797 6.798 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 225042016 BZVPYIROGVRRIW-UHFFFAOYSA-N 460.795 6.052 0 40 JKAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225069198 NTDFWOKGWQSSEW-QGZVFWFLSA-N 467.462 5.213 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)cc1OCC 225123750 LSDXLKCHBUVZMV-VXKWHMMOSA-N 468.638 5.057 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)ccc21 225132162 VGSIHJCIURDABW-UHFFFAOYSA-N 457.599 5.455 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225158953 YFDWYGVULAHIQP-ZWKOTPCHSA-N 465.421 5.321 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 225188791 AHVVRDYFABOGBP-JOCHJYFZSA-N 495.422 5.768 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225239004 NTXHMLBTJUXWIM-UXHICEINSA-N 489.591 5.051 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 225248409 CLTPQRRAYAPNBJ-QHCPKHFHSA-N 489.056 5.404 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 225305928 MFNKCUPQVKTIMR-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccco1 225338679 BINGAWALBVILQU-RRPNLBNLSA-N 486.641 6.106 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 225345137 IOFTUDIWNZGXMN-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCSc1ccccc1 225354071 LAGWZNFXSUZWEX-RUZDIDTESA-N 452.664 5.468 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1Cl 225535009 QLIRLIKSUAIRRP-UHFFFAOYSA-N 472.969 5.721 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1F 225691408 VECOSKYEPMQQDT-SXOMAYOGSA-N 499.615 5.321 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 225721422 SKOBOHAIMWZKDR-VFNWGFHPSA-N 469.384 5.233 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 225729140 CAHLAEYURHOPON-MHZLTWQESA-N 474.670 5.332 0 40 JKAB C[C@@H](NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 225844572 JLNIVOVUIBLCBJ-OAHLLOKOSA-N 475.397 5.236 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]23C[C@@]24CC[C@@]2(C)[C@H]([C@@H](C)CCC=C(C)C)CC[C@]2(C)[C@H]4CC[C@@H]3C1(C)C 247840496 PQNTWKDHNSWVPU-HYDSIWEXSA-N 468.766 8.740 0 40 JKAB CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]43C)[C@H]2C1 248328632 BZXULBWGROURAF-ZWWLJMGGSA-N 456.711 7.234 0 40 JKAB biogenic CCC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(Br)ccc2O)C1 257208613 BMWLGRRNHAKVTK-ZVDOUQERSA-N 452.776 5.686 0 40 JKAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257233904 GRGBDHCZCIQRKG-FQEVSTJZSA-N 464.978 5.723 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1[C@H]2CC[C@H]1CC(Cc1cccc3ccncc13)C2 257266558 MDNNEIWEOAZMPZ-ZEQRLZLVSA-N 450.542 5.443 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3cccc4[nH]ncc34)CC2)cc1NCc1cccnc1 257293151 QOIWZEJSOAVNQS-NRFANRHFSA-N 453.590 5.363 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1 408559194 VYPZTNHOPXOKIA-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1cccc(Br)c1 408561591 KCUOCFRYCJZRSG-UHFFFAOYSA-N 492.167 5.081 0 40 JKAB Cc1cccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)c1C 408582800 XUZCWOYOAOGZBJ-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2CNc2ccc(Br)cc2C)cc1 408612644 TZCKBGNGJGLPMS-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CC=C(C)C[C@H]2C1=O 408641235 CBUUMOFVUMNJHZ-SYYKKAFVSA-N 499.394 5.353 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)N[C@H](C)c3ccccc3)cc2)c1 408644989 IXVYTEHNAFAAKW-OAQYLSRUSA-N 474.557 5.235 0 40 JKAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(Cl)cc1Cl 408645135 HLNSNMAZDQTLEV-IRXDYDNUSA-N 493.774 5.062 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc1 408648223 WETILCVUKBIFGF-UHFFFAOYSA-N 465.336 6.313 0 40 JKAB O=C(Nc1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1)c1ccccc1 408669989 HUWPFZPGTUIRES-UHFFFAOYSA-N 480.134 6.353 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 408703928 WDPIBQFOKNUDAC-UHFFFAOYSA-N 480.533 5.505 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1)c1ccccc1Cl 408750640 PSZRUPMSKHZPDO-UHFFFAOYSA-N 479.841 7.801 0 40 JKAB CC1=N/C(=C/c2cc(Br)cc(Br)c2OCc2ccccc2)C(=O)O1 408811284 AWDLSYSXTPXXHH-LZYBPNLTSA-N 451.114 5.107 0 40 JKAB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)c2ccccc21 409111949 AUHHVCKCLSTKSP-NDENLUEZSA-N 454.353 6.488 0 40 JKAB Cc1cccc(COc2ccc([C@H](c3c[nH]c4ccccc34)C3C(=O)OC(C)(C)OC3=O)cc2)c1 409114799 LFFODOHWNHAUFH-RUZDIDTESA-N 469.537 5.640 0 40 JKAB CCOc1cc(OCC)c(C[C@H]2SC(=O)N(c3ccccc3OC)C2=O)cc1Br 409141183 MJIRETZVUVCDGN-LJQANCHMSA-N 480.380 5.066 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1 409142935 FWTSXUFPHOBKFI-HSZRJFAPSA-N 451.519 5.220 0 40 JKAB O=C1S[C@H](Cc2ccccc2OCc2ccccc2Cl)C(=O)N1Cc1ccc(Cl)cc1 409162188 SSZPVZIRXJBKFJ-JOCHJYFZSA-N 472.393 6.379 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(CNc4ccccc4)cc3)cc2)cc1 409175723 BCNFZRLONXUEJB-UHFFFAOYSA-N 479.532 5.866 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)C1=O 409247326 MUPCTFWYEHVNSN-XDHOZWIPSA-N 494.382 6.012 0 40 JKAB CCOc1cc(CNc2ccccc2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409256861 NVVGWSWQNATGKL-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB CCc1ccc(NCc2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(OC)c2)cc1 409261498 CLXIVLHLQARQJK-UHFFFAOYSA-N 483.406 5.958 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCCOc3ccccc3)cc2)C1=O)c1ccc(Cl)cc1 409342526 GMOYYWKKHMOEFN-LFVJCYFKSA-N 493.968 5.717 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2-c2ccccc2)c1 409349337 PYDSGIMWFISKJU-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)C2CCCCC2)c(C)c1 409367251 NWGPVWYXAXTUSC-UHFFFAOYSA-N 464.631 5.727 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(F)cc1Cl)c1cn(CC(C)C)c3cccc(c13)N2 524733866 WOXZWTYKVJMWHG-JOCHJYFZSA-N 451.929 5.290 0 40 JKAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)Cc2ccccc2C)Cc2cc(F)c(F)cc21 643581332 LPKLYTUTCILDLH-UHFFFAOYSA-N 485.619 5.092 0 40 JKAB CCN1CCCCCCN(C(=O)CC2CC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643582819 BAOGLFQHIPDVSY-VWLOTQADSA-N 462.634 5.342 0 40 JKAB O=C(N1CCC[C@H](Cc2cccc3cnccc23)CC1)C1(Cc2ccc(F)cc2)CCOCC1 1848357553 BYBWMSZOELYBHF-QFIPXVFZSA-N 460.593 5.585 0 40 JKAB COc1ccc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@@H]3c3ccccc3)CC2)cc1 2037978365 RVPLTYFUROBXHR-LJAQVGFWSA-N 469.629 5.407 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c(C)c1 707427 HTZPOCDZOVFZKN-UHFFFAOYSA-N 487.606 5.753 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccn1)N(C(=O)Cc1cccs1)c1ccccc1F 1336211 GNNHAIPOWYWVSK-XMMPIXPASA-N 451.567 5.048 0 40 JKAB Cc1cc2cc(CN(CCc3ccccc3C)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C 1371186 NTRGVZOINCCETC-UHFFFAOYSA-N 457.549 5.869 0 40 JKAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1C 1371207 ZMXJKICARIAJCH-UHFFFAOYSA-N 489.959 5.761 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F 1400955 ZQBVBWNYEJVNGG-UHFFFAOYSA-N 462.884 5.598 0 40 JKAB Cc1ccccc1-n1c(SCc2cccc3ccccc23)nc2sc3c(c2c1=O)CC(C)(C)OC3 1817336 DERLKPHGNTXCSF-UHFFFAOYSA-N 498.673 7.052 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@H](C(C)C)OC3 1833354 XMIACIVUYMUSTL-HXUWFJFHSA-N 472.676 6.226 0 40 JKAB CCc1cc(I)ccc1NC(=O)COc1ccc(C2CCCCC2)cc1 1864394 WTQVHZFTZMWXKM-UHFFFAOYSA-N 463.359 5.919 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)c3cc(C)ccc3n2)cc1 1906449 WOJYVKDIKUSFOT-UHFFFAOYSA-N 480.347 6.565 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Br)cc3)c12)c1ccc(Cl)cc1 1911885 WIEVLKBKPYGFPJ-UHFFFAOYSA-N 475.820 6.749 0 40 JKAB COc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 2177976 XXGUPXQSXBWVLA-INIZCTEOSA-N 460.799 6.541 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1 2408245 VWNOQTUEBOHJIC-UHFFFAOYSA-N 480.011 7.625 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccccc2F)cc1OC 2412166 BVEJLZTZHJBDFH-AREMUKBSSA-N 487.527 5.354 0 40 JKAB Cc1cccc(CSc2nc3c(c(=O)n2-c2cccc(C)c2)C2(CCCCC2)Cc2ccccc2-3)c1 2420719 RHLZKWCGLWCSSQ-UHFFFAOYSA-N 492.688 7.567 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(Cc2ccccc2Cl)c2nc3ccccc3nc12 2423923 KURNIVAXHKMSAU-SFHVURJKSA-N 484.003 5.620 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2439793 XOTRHSNHYYYCRA-UHFFFAOYSA-N 485.495 6.486 0 40 JKAB Cc1oc2cc(OCC(=O)N[C@@H](C)CCc3ccccc3)ccc2c(=O)c1-c1c(F)cccc1Cl 2645288 BWKLQIDKCPMTEA-KRWDZBQOSA-N 493.962 6.077 0 40 JKAB COc1ccc(CCn2c(C)cc(-c3csc(Nc4ccccc4C(F)(F)F)n3)c2C)cc1 2646392 AOGRVRPQRMSOPJ-UHFFFAOYSA-N 471.548 7.242 0 40 JKAB CCn1c(SCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)nnc1-c1cccc(C)c1 2649386 IWODFVJPSODNQF-UHFFFAOYSA-N 466.610 6.407 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)n1C 2658066 CDNSNJZFRKMQIN-UHFFFAOYSA-N 460.607 5.005 0 40 JKAB COc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2ccccc2O3)c1 2693257 CPZISMUSXDCAPK-UHFFFAOYSA-N 455.539 5.580 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c2C(=O)OC)C1 2752359 VVJQVBFXKSIDFR-MRXNPFEDSA-N 474.582 6.419 0 40 JKAB O=C(Nc1ccc(Br)cc1C(F)(F)F)c1ccc(Cn2cc(Br)cn2)o1 2754552 AMQZNPUMKQVCJS-UHFFFAOYSA-N 493.077 5.321 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(Cl)c3)c2C(=O)OC)cc1 2889721 WNKXIKCRMOFTKN-UHFFFAOYSA-N 464.370 6.550 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1 2915323 WPRKXLFREZGFBX-RPWUZVMVSA-N 477.351 5.806 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)NC1CCCCCC1 3285916 OCANPHCPFYNYPG-UHFFFAOYSA-N 499.478 5.687 0 40 JKAB Cc1ccc(C)c(-n2c(SC[C@H]3CCCCO3)nc3cc(-c4ccccc4)sc3c2=O)c1 3294237 IZEKBRBKYIDOMW-HXUWFJFHSA-N 462.640 6.392 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1cccc(Cl)c1Cl 3305976 ALDIHVMNDQCTBB-UHFFFAOYSA-N 450.343 5.916 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 3337021 GOZKOHWGEDTGNB-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc(=O)sc3c2)cc1 3653818 BGMYVUZSHRZJAO-UHFFFAOYSA-N 473.959 5.106 0 40 JKAB CC[C@@](C(=O)Oc1ccccc1)(c1ccccc1)[C@](CC)(C(=O)Oc1ccccc1)c1ccccc1 3846977 LKEZWZBTXBTZFH-ACHIHNKUSA-N 478.588 6.894 0 40 JKAB biogenic CCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)cc1 4122733 OVLVWUMNNPNLJT-UHFFFAOYSA-N 473.598 6.316 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(C[C@H](O)Cn1c3ccc(Cl)cc3c3cc(Cl)ccc31)C2=O 4421019 KHZYQDIAJQXNLP-IYJATWDHSA-N 473.400 5.274 0 40 JKAB CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 6193456 NYACGONAVYTSPX-UHFFFAOYSA-N 457.043 5.031 0 40 JKAB CCOC(=O)c1c(NC(=O)CN(C(=O)c2ccc(C)cc2)C2CCCCC2)sc2c1CCCC2 6599663 UJNJZBCECNWRKI-UHFFFAOYSA-N 482.646 5.526 0 40 JKAB COC(=O)C1=NN(c2ccccc2)[C@@]2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1 8437971 VBNVPUXUOUKNKJ-WUOJVWERSA-N 473.579 5.159 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)cc1 8586726 JCWNJLXTQGNHIX-UHFFFAOYSA-N 486.593 5.733 0 40 JKAB aggregator CCc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc(C)c(Cl)c1 8603533 SBZDKTSNDGZRHN-UHFFFAOYSA-N 458.945 5.395 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2OC)CC1=O 8606504 VVUDEAYQPANQOG-NRFANRHFSA-N 485.584 5.433 0 40 JKAB O=C1N[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 8735681 LCFQAVXMORLZAL-BBTUJRGHSA-N 499.272 5.357 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCCCOc2ccccc2)CN1c1ccc(Cl)cc1 8755830 LRPVJXXIIASDNI-FQEVSTJZSA-N 459.977 6.069 0 40 JKAB C[C@@H]1C[C@@H](C)[C@H]2N(C1)c1ccccc1CC21C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O 8768151 PNEXRBJLDIFDPO-IPVFLDMMSA-N 479.580 5.280 0 40 JKAB COc1ccc(S(=O)(=O)Oc2ccc(Cc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 8781743 FHKXNIZCMISCIB-UHFFFAOYSA-N 457.857 5.121 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3cccc(O)c3)C2=O)ccc1OCc1ccccc1Cl 8820711 AIOPTCSDJZMLJA-QRVIBDJDSA-N 481.957 6.264 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 8833057 FNOMGXSDVMTGOJ-UHFFFAOYSA-N 486.380 6.245 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1)c1ccc(Cl)c(Cl)c1 8835151 UFESBXHYDZNKFE-UHFFFAOYSA-N 492.771 6.287 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)N4CCc5ccccc54)nn3)s2)cc1 8875797 YMPBLYGAIXJQCJ-UHFFFAOYSA-N 474.611 5.266 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1cccc(Cl)c1 9075534 MJOIKRDLSPNTGC-UBFVSLLYSA-N 454.913 5.544 0 40 JKAB C[C@H](NC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)c1nc2ccccc2n1C(F)F 9115197 HDPHQRTWHGCNKH-HNNXBMFYSA-N 463.513 5.837 0 40 JKAB CCc1ccc(CSc2nc(-c3ccc(CC)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116419 LWUMEGHFYDNIIB-UHFFFAOYSA-N 483.637 6.453 0 40 JKAB COc1cc(C2=C/C(=C3/N=C(c4ccccc4Cl)OC3=O)c3ccccc3O2)cc(OC)c1OC 9129547 WAYGZVXVYUHPEE-MOHJPFBDSA-N 489.911 5.514 0 40 JKAB CC(=O)Nc1ccc(SCC(=O)OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)cc1 9214598 ROCXWGHZUNUYGM-VWLOTQADSA-N 467.518 5.227 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3)C2=O)cc1 9311518 SBVWOVRIKOYHOI-HZHRSRAPSA-N 458.539 5.249 0 40 JKAB CCOc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3Cl)s2)cc(OCC)c1OCC 9361108 LKCNFEAGHINQNG-UHFFFAOYSA-N 482.389 5.960 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n2)cc1C 9367978 JIMMVHGUIJJGNN-IAGOWNOFSA-N 499.658 5.046 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nc2ccccc2c1=O 9390380 IOTIKWHJPSQYKL-HNNXBMFYSA-N 490.610 5.162 0 40 JKAB COc1ccc(Oc2cnc(N)nc2-c2ccc(OCc3ccc(F)cc3Cl)cc2O)cc1 9409733 VUQLBFQNBILEPB-UHFFFAOYSA-N 467.884 5.604 0 40 JKAB biogenic O=C(CSc1nc2ccccc2n1-c1ccccc1)Nc1c(Cl)cccc1C(F)(F)F 9463321 OMOCPHPSUQCWCE-UHFFFAOYSA-N 461.896 6.429 0 40 JKAB COc1cc(C(=O)Nc2ccc(-c3nccs3)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 9466554 ORADMJQGCDXDRM-UHFFFAOYSA-N 477.517 5.228 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1cc(Cl)cc(Cl)c1 9536097 BWQRIPUNQWGYGS-SFHVURJKSA-N 481.380 5.301 0 40 JKAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ncc(C(F)(F)F)cc1Cl)n2CC 9586289 GCWQUANLVNAKPO-UHFFFAOYSA-N 486.903 5.031 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc(C3CC3)n2Cc2ccccc2)c2ccccc2)c1 9595371 YGQWKKUKCMOSBX-RUZDIDTESA-N 482.609 5.879 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3cccc(Br)c3)c3ccccc32)c(C)c1 9614470 LCPDIUSYAFDZCK-RUZDIDTESA-N 464.359 5.073 0 40 JKAB O=c1cc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)nc2ccc(Br)cn12 9634174 UAUFHQIFKZYLOE-UHFFFAOYSA-N 489.398 5.806 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3C2=O)cc1Cl 9667856 ZXAQJCAXKYSVSG-UHFFFAOYSA-N 468.292 5.142 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)NCc1cccs1 9670610 ZSTUXMQFLVMSDY-UHFFFAOYSA-N 460.555 5.166 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2c3ccccc3Oc3ccccc32)cc1 9958855 YQJUBVWSMCGABX-UHFFFAOYSA-N 490.515 6.570 0 40 JKAB COc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccccc2)cc1Cl 9983827 PRMSCMSJFYNHGI-UHFFFAOYSA-N 464.978 5.005 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Cl 10119228 PSYFOPGAYZODCR-UHFFFAOYSA-N 496.950 6.882 0 40 JKAB Clc1ccc(-n2ncc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc32)cc1Cl 10253862 FHZSUAOETLFYNM-UHFFFAOYSA-N 462.340 6.445 0 40 JKAB Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)CC(c2ccccc2)c2ccccc2)[nH]c(=O)c1C 11854979 YGQLRBQUFVUVSC-UHFFFAOYSA-N 495.608 5.462 0 40 JKAB CN(C)S(=O)(=O)c1cc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)ccc1Cl 12311740 RGAQQFSOQVRNOL-UHFFFAOYSA-N 471.991 5.119 0 40 JKAB Cc1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2nc(-c3ccccc3)c(-c3ccccc3)nn12 12437218 NQMWTZDNLDGRKB-UHFFFAOYSA-N 490.651 7.734 0 40 JKAB COC(=O)c1ccc(COc2ccc(/C=C3\CCc4c3nc3ccccc3c4C(=O)O)cc2OC)cc1 12529260 GIMXDXSKJBNWBE-RCCKNPSSSA-N 495.531 5.794 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)Nc4ccc5c(c4)NC(=O)[C@@H](C)O5)cc3)sc2c1 12555853 IVYYKJHUDXLLQG-JKSUJKDBSA-N 472.570 5.430 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2nc3ccccc3nc2Oc2ccc(F)cc2)cc1 12636339 BQVZVOMEJQNNDP-UHFFFAOYSA-N 499.567 6.265 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc(Cl)cc3)C(=O)NC3CCCCC3)c(=O)[nH]c2c1 12705340 DROLTYVCOBECSZ-UHFFFAOYSA-N 451.998 5.843 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)C(F)F)cc3)c3c(C)noc3n2)c(C)s1 12790797 JJQFLNYSIMZRER-UHFFFAOYSA-N 477.514 5.125 0 40 JKAB O=C(c1ccccc1)[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)c1ccccc1 12813507 LTUPSPSNVZRYRY-SANMLTNESA-N 455.583 5.178 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)o1 12951012 MKJNKWLYWOMIFE-HNNXBMFYSA-N 479.558 6.270 0 40 JKAB Cc1cc(C)c2c(n1)sc1c(Sc3ccc(F)cc3)nc(SCc3ccc(Cl)cc3)nc12 12954174 WAQPBRDGIMVVTK-UHFFFAOYSA-N 498.073 8.092 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13032679 XUNITPPPPQBGMU-RUZDIDTESA-N 489.645 5.189 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](CC)c3nnnn3C(C)(C)C)cc2c1 13033983 BJQVYKMJNQMAQJ-QHCPKHFHSA-N 450.631 5.118 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H]2c2cccs2)c1 13075617 UNHMKNMHWMDPHM-HXUWFJFHSA-N 461.008 5.204 0 40 JKAB Cc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(C(C)C)cc23)cc1NC(=O)c1ccco1 13113401 LNCWJVCURKBFRP-UHFFFAOYSA-N 459.498 5.736 0 40 JKAB O=C(COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1)Nc1ccc(F)cc1 13145383 QSQMRSYDIAWOBW-UHFFFAOYSA-N 469.921 6.313 0 40 JKAB O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)NCCc1ccc(Cl)cc1 13145689 VZVMHVOXALVSRM-UHFFFAOYSA-N 455.027 5.419 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 13388491 WZQAXRWISLHWNX-UHFFFAOYSA-N 460.914 5.449 0 40 JKAB C[C@H]1N=C(SCc2ccc(Cl)cc2)N2[C@H](C)N=C(SCc3ccc(Cl)cc3)N12 13464514 FLEBLCITXANYBG-OKILXGFUSA-N 451.448 6.110 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2OC)C(=O)Cc2cccs2)cc1 13498016 WBOYTSFWEKRURL-MHZLTWQESA-N 492.641 5.137 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COc2ncnc3sccc23)cc1 13524963 LXDIWJPNRIPAPX-VWLOTQADSA-N 494.576 5.610 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1C 13598961 VKVKBVQYPQPHFH-VABKMULXSA-N 477.358 5.117 0 40 JKAB CCCOc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1 13631195 LFRLHULUHWYAFY-UHFFFAOYSA-N 481.390 6.062 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13679674 VUEMLHCAYKOOIS-GOSISDBHSA-N 469.434 5.297 0 40 JKAB CC[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712625 BKWRQCJRDDDZRM-OAQYLSRUSA-N 475.035 5.675 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)n2CC)cc1 13842714 XFZLCWXOSVBPHG-UHFFFAOYSA-N 454.596 5.130 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)ccc1OC(=O)c1ccccc1 13928431 ZCLRGPXKGXJYIT-UYRXBGFRSA-N 478.298 5.021 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)COc2ccc3cc(Br)ccc3c2)cc1 14076470 JHZAAPAUHHJBIM-UHFFFAOYSA-N 455.352 5.102 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c1 14117100 HPXHSIYAJRJJPJ-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1 14180263 WUZIONAXOCALBG-UHFFFAOYSA-N 498.652 5.517 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)sc2c1CCCC2 14269806 YYMNOXOEKGJUQC-UHFFFAOYSA-N 473.019 5.737 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1cccc(Cl)c1 14275730 DYIRFPPQVQCTMS-UHFFFAOYSA-N 483.980 6.942 0 40 JKAB CCc1ccc([C@H]2Oc3nc(SC)nnc3-c3cc(Br)ccc3N2C(C)=O)cc1 15016694 PUCDQBCSQZQQTC-HXUWFJFHSA-N 471.380 5.030 0 40 JKAB O=C(Nc1ccc(OCc2cc(=O)n3cc(Cl)ccc3n2)cc1)C12CC3CC(CC(C3)C1)C2 15865553 UUCWPQAHULXFSR-UHFFFAOYSA-N 463.965 5.082 0 40 JKAB Brc1ccc(-c2cs/c(=N\Cc3ccccc3)n2/N=C/C=C/c2ccccc2)cc1 15910158 UYWBNXKIKTURHB-XDGQGISTSA-N 474.427 6.627 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12 16042360 QPKUWIOBTNWIKZ-IQGLISFBSA-N 493.600 5.845 0 40 JKAB biogenic Cc1cccc(-n2c(-c3ccc(Cl)cc3Cl)nn(CC(=O)Nc3ccccc3)c2=S)c1 16769702 NDTFQGYKMYMVJK-UHFFFAOYSA-N 469.397 6.324 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)c(C)c1 16840669 XXAPUUFWGZONAT-UHFFFAOYSA-N 452.583 6.206 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)cc2)C1 17244664 UIYRBTIXMXOAFO-KDURUIRLSA-N 488.613 5.149 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2)cc1 17270816 FBVSJYAQIBBTNT-AREMUKBSSA-N 493.629 5.429 0 40 JKAB CCSc1ccccc1C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1ccc(Cl)cc1 17316808 LTPLCUGRFDGZJJ-UHFFFAOYSA-N 489.992 5.327 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1OC 20036917 CWFSVECJOOUMDL-GOSISDBHSA-N 453.629 6.424 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1-c1ccc(CO)o1 20150918 LCALUHMUAIYVIL-IZZDOVSWSA-N 468.336 6.966 0 40 JKAB CCOc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1 20448599 ALPBIDXCPCGBKN-MRXNPFEDSA-N 470.978 5.131 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CSCc1ccc(Cl)c(Cl)c1 20459696 IEROIOUUBUFRIK-UHFFFAOYSA-N 462.467 7.466 0 40 JKAB O=C(CSCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 20491551 ZRIYIQXHFGMQRZ-UHFFFAOYSA-N 499.416 5.805 0 40 JKAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)n(C[C@@H]2CCCO2)c1C 21568768 BTJCZSSXCJXXEX-RDPSFJRHSA-N 465.619 5.377 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)c2)cc1 21595823 ZFYCRGVUMZEXES-HTXNQAPBSA-N 464.565 7.148 0 40 JKAB CC(C)Cn1cnc2nc(CSc3ccccc3NC(=O)Nc3cccc(Cl)c3)cc(=O)n21 21800973 MLIGVRQGJGZQBX-UHFFFAOYSA-N 482.997 5.137 0 40 JKAB Cc1ccc(N2CCC[C@H](C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4Cl)no3)C2)cc1 22255996 GROHHHWUGMDRCE-INIZCTEOSA-N 459.377 5.227 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(C)cc(C)c4)cc3O)nc2c1 22709640 WPTIZYUTTWWAMY-KRWDZBQOSA-N 473.598 6.458 0 40 JKAB O=C(CSc1ccc(C(F)(F)F)cn1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 26346900 CYUSHZOUIRTMIR-UHFFFAOYSA-N 482.531 5.421 0 40 JKAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 27020441 ZOQOEPYUBPMBDO-HXUWFJFHSA-N 487.865 5.355 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2cc(Br)ccc2F)s1 28185977 VWLZTTTXEPGNTN-ZSOIEALJSA-N 470.726 5.246 0 40 JKAB COc1ccc(CN(C)CC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c(OC)c1OC 28931572 HETMKWMFFYJTJB-UHFFFAOYSA-N 470.953 5.229 0 40 JKAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 30754439 MQLGEDIPNIITTQ-OAQYLSRUSA-N 458.967 5.245 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C(C)C)cc2)C(C(=O)Nc2ccccc2)=C(C)N1 31819812 OTEPPTCZBKUAJK-UHFFFAOYSA-N 465.597 6.322 0 40 JKAB O=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1sc2cc(Cl)ccc2c1Cl 32126944 CGWNJKRDMTYYMV-UHFFFAOYSA-N 489.383 8.422 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)N(c2ccccc2)c2ccccc2)n1C 32579370 YHZQQOTWQUZPJE-RUZDIDTESA-N 499.640 5.399 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COc2c(C)cc(Br)cc2Cl)cs1 32666622 DEVJCNUCPUZWTK-UHFFFAOYSA-N 465.800 5.936 0 40 JKAB Brc1ccc(-c2nnc(CN(Cc3cccs3)Cc3cccs3)o2)s1 32775794 VNXLHRHCLKHCHT-UHFFFAOYSA-N 452.424 5.886 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)cc1C 33000404 OQXDXXKKGVBIKE-UHFFFAOYSA-N 477.611 5.661 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 33131354 PBZLTRYRXVHGEQ-UHFFFAOYSA-N 476.904 5.056 0 40 JKAB COc1cc(C(=O)Nc2cc(C)ccc2C)cc(Br)c1OCc1ccc(C)cc1 33468297 VZYDLRLZXLJHRP-UHFFFAOYSA-N 454.364 6.214 0 40 JKAB O=C1C[C@]2(C(=O)Nc3ccc(Cl)cc32)c2sc(C(=O)O)c(-c3ccccc3Cl)c2N1 36360925 ZWUQRLJPUCZOCB-OAQYLSRUSA-N 459.310 5.001 0 40 JKAB COC(=O)C[C@@H]1CC[C@H]2[C@@H](CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]23)[C@]1(C)CC(=O)OC 36371222 NTAQGWHZPYUDNV-XWSPFXHPSA-N 462.715 7.050 0 40 JKAB COc1ccc(-c2cc(C(F)F)nc(N3CCN(Cc4ccc(F)cc4Cl)CC3)n2)cc1OC 36614166 WFFQDAXPVVWTMU-UHFFFAOYSA-N 492.929 5.213 0 40 JKAB CCOc1ccc(N(Cc2nc(-c3ccc(C)cc3)oc2C)S(=O)(=O)c2ccccc2)cc1 48989772 XGBBTNZCWKQZFB-UHFFFAOYSA-N 462.571 5.753 0 40 JKAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCc3c(C)c(C)cc(C)c3C)co1)CC2 49543183 IRWWBGLKSMLVRI-UHFFFAOYSA-N 463.574 5.028 0 40 JKAB biogenic Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccsc3c2=O)cc1C 57428484 WKMHIWFHALWXSC-UHFFFAOYSA-N 463.628 5.918 0 40 JKAB Cc1ccc([C@H](C)NC(=O)Cn2cccc2-c2nc(-c3ccc(F)c(Br)c3)no2)cc1 67207807 STDHTSLKGPDDEQ-HNNXBMFYSA-N 483.341 5.293 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n(-c3ccccc3)c(=O)c2[nH]1 67236908 NGZUJYLEOXZHNW-UHFFFAOYSA-N 459.358 5.060 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2c(-c3ccccc3)c[nH]c2c1=O 67239908 DVYGMZIMSBEGCG-UHFFFAOYSA-N 481.021 5.884 0 40 JKAB COc1cc(C(=O)NCC2(c3cccc(Br)c3)CCOCC2)ccc1OC1CCCC1 71818331 UKIMIJORLAFGOB-UHFFFAOYSA-N 488.422 5.257 0 40 JKAB C[C@]1(c2ccc(Br)cc2)Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 72333665 RDVWDSMPBNYKJA-JTHBVZDNSA-N 453.767 6.519 0 40 JKAB CSc1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc1 79191868 QCSIKCTWVCXWFQ-HGALLEHASA-N 494.609 6.037 0 40 JKAB O[C@@H](CN1CCN(Cc2ccc(Cl)cc2Cl)CC1)Cn1c2ccccc2c2ccccc21 95483616 WJYSGRZSOSVSBB-NRFANRHFSA-N 468.428 5.280 0 40 JKAB COc1ccc(-c2nc(-c3noc4ccc(C(=O)Nc5cccc(Cl)c5)cc34)cs2)cc1 96037876 UAEYOLZFLHIJQR-UHFFFAOYSA-N 461.930 6.533 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)c5ccccc5n(CC(C)C)c4=O)cc3)sc2c1 100732569 FWRVYUKEKYHWNG-UHFFFAOYSA-N 483.593 6.201 0 40 JKAB Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@H]2C1=O 101039367 MCHXRCKPXYDWTL-SGNDLWITSA-N 469.928 5.248 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(F)cc1 107027046 HQRPIXWBALXYQK-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)O[C@H](C)C(=O)c5c(C)[nH]c6ccccc56)(C4)C2)C3)cc1C 108829512 SESGWDIGRQIZBS-RFBHGBRFSA-N 469.625 6.746 0 40 JKAB CC(=O)O[C@@H]([C@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4OC(C)=O)[C@@H]3CC[C@@H]2CC1=O)C(F)(F)F 118934737 BCFJZDVCVPIQHL-FITQYZTDSA-N 472.544 5.250 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OCC)c2)C1=O 205759993 HQGNATHLRXUWHM-YBFXNURJSA-N 493.940 5.056 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccc(F)cc1Cl 215146712 AWZZTNHXDRZPCI-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 222551919 NKUKBYFZWQOKOE-JOCHJYFZSA-N 459.030 5.348 0 40 JKAB COc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Br)c1OC(C)C 222574514 HFNAZYIINWXNPU-MJXNMMHHSA-N 462.413 5.229 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2ccc(C)c(C)c2)cc1 222756376 GACKWMDNWWLDDK-UHFFFAOYSA-N 472.610 5.277 0 40 JKAB CC[C@@H](NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1)c1ccc2c(c1)CCCC2 223090175 PQOKPZUOHPAJGM-XMMPIXPASA-N 486.703 5.343 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2nnc(SCC(C)C)s2)ccc1Cl 223180521 DARIPDXPQHBYJA-UHFFFAOYSA-N 497.067 5.301 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 223496156 DMWITZLBRWXHOV-HXUWFJFHSA-N 465.421 5.403 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 223683524 HMIUVQXGELVHRS-DEOSSOPVSA-N 487.402 5.451 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1)c1ccccc1 223797209 YNKXFSXCIFXKFG-UHFFFAOYSA-N 470.550 5.805 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 224191255 YXQIVQPANIUADG-RUZDIDTESA-N 479.020 5.274 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)c1 224246343 CMPFDXXOCXZRTQ-IZLXSDGUSA-N 460.606 6.511 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1 224284229 GZKRGPCFZCAVQQ-HSZRJFAPSA-N 459.055 5.607 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1CSc1ccc(Cl)cc1 224348769 URWYVZVYVKLIAG-UHFFFAOYSA-N 452.790 7.200 0 40 JKAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224474311 UQQZUQCSWIAPNH-PKTZIBPZSA-N 474.973 5.401 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 224515379 FFWLPXOXBYEHQN-DEOSSOPVSA-N 491.459 5.855 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 224627779 YXEAVIRNYYMZQY-XMMPIXPASA-N 475.098 6.100 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1Cl 224702414 SPTHAGDUQNSPGJ-OAHLLOKOSA-N 451.369 5.151 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NCC(C)C)cc1 224800920 SSSXZVGDCWVTCB-HSZRJFAPSA-N 479.448 5.514 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224840799 NXVQSSODOXZBKM-LJQANCHMSA-N 475.029 5.014 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)Cc1c(F)cccc1Cl 225066582 LXUMRYZJUOZUDD-DEOSSOPVSA-N 459.005 5.586 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1 225339032 JNLIQLHXZOQZAW-SVBPBHIXSA-N 484.625 5.845 0 40 JKAB CSc1ccc(S(=O)(=O)NCCCc2cccc3ccccc23)cc1NC(=O)C(C)C 225619459 IGOJANIREQIFMD-UHFFFAOYSA-N 456.633 5.067 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225760662 PMUONALBGZWRQP-GDLZYMKVSA-N 470.657 5.567 0 40 JKAB CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H]2C[C@@H](C)CC[C@H]2C(C)(C)S3)cc1 226197718 MSFLUHAEFMHFFO-BMGDILEWSA-N 474.648 5.129 0 40 JKAB CCc1ccc(OCC(=O)O)c(-c2cc(-c3cccc(OC)c3OC)n(-c3cccc(Cl)c3)n2)c1 257240892 HVPGSGOVVGKESN-UHFFFAOYSA-N 492.959 5.903 0 40 JKAB CN(CCC(=O)N1CCC2(CC1)CO[C@@H]1c3cc(Cl)ccc3OC(C)(C)[C@H]1C2)Cc1ccccn1 257259875 LAKDBRUZKSBTEH-JYFHCDHNSA-N 498.067 5.115 0 40 JKAB CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3[C@@H](CCCN3Cc3ccc(/C=C/C(=O)O)cc3)O[C@@H]21 257335539 YKPNACNUBZFFRY-RADFQUNDSA-N 477.601 5.465 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1NC(=O)c1cccc(Cl)c1 408556614 ITWJTOQDKRADII-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C)c1)c1cccc(C(F)(F)F)c1 408597424 ZBDHTBITHWWKMB-UHFFFAOYSA-N 492.519 5.165 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc21 408598073 ZKDXIQZIKWQXIT-CQSZACIVSA-N 490.412 5.427 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(OC(F)F)cc3)nnc2-c2ccccc2O)c(C)c1 408599756 KHYBBNZQXFZJRA-UHFFFAOYSA-N 496.539 5.589 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4Cl)C3)cc2)c1 408647852 XPXAEIZXFHAFOH-LJQANCHMSA-N 462.977 6.556 0 40 JKAB CC1=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(C)c(C)c3)C(=O)c3ccc(Cl)cc3Cl)C(=O)[C@@H]2C1 408654965 RBHZHFSYNADJHE-TZIWHRDSSA-N 499.394 5.192 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1 408669025 VSRFIARJICCQFG-DHJUGAMNSA-N 471.981 5.753 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)NCc1ccccc1 408675574 IZTPYCJGGYDZHV-UHFFFAOYSA-N 498.910 5.098 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)Nc5ccccc5)cc4)c3)C(=O)[C@@H]2C1 408689072 YALWPJNREWEJOQ-LOSJGSFVSA-N 479.536 5.037 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 408694199 FMXKUELDKRWMBO-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2cccc(Cl)c2)cc1 408698583 OGALXXYUXONGCE-UHFFFAOYSA-N 454.917 6.002 0 40 JKAB O=Cc1cc(Br)c(OCc2ccc3ccccc3c2)c(I)c1 408854607 JFCLTWDSWWBRQL-UHFFFAOYSA-N 467.100 5.598 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccc(CSc3ccccc3)cc2)c2ccccc2)cc1 408922367 ZTDIBJBDTYTRFI-VFCFBJKWSA-N 451.591 7.167 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCC(=O)Nc2ccc(Cl)cc2)=N1 408991609 QSGZPCASKBZOTI-DEOSSOPVSA-N 491.016 5.625 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCc1c(C)cc(C)cc1C 408993666 XBQYDTFIGMTKGE-UHFFFAOYSA-N 474.626 6.846 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 409003938 MJOBJQWBBQTIEP-UHFFFAOYSA-N 474.932 5.321 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1cccc2ccccc12 409117537 PEELQFLVRGJKAI-UHFFFAOYSA-N 476.414 7.419 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)ccc1OCc1ccc(Br)cc1 409120937 XHKOBOQNKJBKHQ-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB O=C(CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1cccc2cccnc12 409180508 YUFRJRFLEPLQOI-MHZLTWQESA-N 472.928 5.774 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(C)cc4C)C3=O)o2)cc1 409181056 ZSEPCRXASUYTGI-YDZHTSKRSA-N 474.538 5.441 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c2ccccc21 409353606 OBQHIQQSLZVBEZ-MTJSOVHGSA-N 483.387 5.733 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)cc1 409357596 AJWNDKOOUDJSGX-UHFFFAOYSA-N 483.446 5.295 0 40 JKAB Cc1c(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4cccc(Cl)c4)C[C@H]3C(C)C)c2)cnn1C 585292421 JFKUWZMBYABCFQ-DDZLNHKNSA-N 482.024 5.917 0 40 JKAB COc1cccc2c1OC(C)(C)[C@H]1C[C@H](C(=O)O)[C@H](COc3ccc(C(C)(C)C)cc3)O[C@H]21 643550225 ARUHZWCHXWJCON-BAMDZGJYSA-N 454.563 5.390 0 40 JKAB CCN1CCCCCN(C(=O)Cc2ccccc2Cl)[C@@H](CC(C)C)COc2ccccc2C1=O 643582892 FDWNSZKKAKLUKH-QHCPKHFHSA-N 485.068 5.851 0 40 JKAB CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@]34C[C@H]5[C@](C)(CC[C@H]6C(C)(C)CCC[C@]65C)N(c5ccccc53)[C@@H]4N2C1=O 1772591349 ABIOOQOEQUFJTE-XWVOPXJMSA-N 489.704 5.231 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1 884746 JFUKQOVCQYSPLD-UHFFFAOYSA-N 493.654 5.786 0 40 JKAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N(Cc1ccccc1)Cc1ccccc1 901868 WSRAKUGMOQMCSB-UHFFFAOYSA-N 483.515 6.077 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)nnc1-c1cccs1 1016911 GAXKDJKLVSMAQF-NRFANRHFSA-N 473.627 5.497 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(Br)cc2)n2c(nc3ccccc32)N1 1068867 RRYBPSUYSJJJIB-XMMPIXPASA-N 487.401 6.343 0 40 JKAB CCOC(=O)c1oc2cc(OCC(=O)c3ccc(Cl)cc3)ccc2c(=O)c1-c1ccccc1OC 1464061 HJHKYDOQNZMSSO-UHFFFAOYSA-N 492.911 5.560 0 40 JKAB biogenic O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 1470130 FOTFFETVMHNYBR-UHFFFAOYSA-N 476.023 5.281 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2C)[C@@]2(S1)SC(C(=O)OCC)=C(C)N2c1ccccc1 1828398 MFCKUUXWDWLPKR-XMMPIXPASA-N 483.615 5.084 0 40 JKAB Cc1c(OC(=O)CCC2CCCC2)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(C)C)oc12 1831560 NGLZFJVFIHSTBJ-UHFFFAOYSA-N 475.610 7.377 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)sc2c1CCCC2 2083932 XSDGDCPSAJWTJG-UHFFFAOYSA-N 476.985 6.534 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1 2202220 HDLFQGDXIWXKKI-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB Cc1nc2c(-c3ccccc3)c(C)nn2c(SCc2cccc3ccccc23)c1Cc1ccccc1 2216868 UPFNIQORPAIZEW-UHFFFAOYSA-N 485.656 8.049 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1c(Cl)cccc1Cl 2224159 LRIMVHLCPKUVTJ-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2255441 LGUXIJZXTVBZBG-UHFFFAOYSA-N 459.615 5.337 0 40 JKAB CCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)NC(=O)c1ccc(OC)cc1 2319511 NNEZBUBFSDJKMB-MOSHPQCFSA-N 459.329 5.169 0 40 JKAB CC(C)Oc1ccc(CSc2ncnc3c2sc2nc(C(C)C)c4c(c23)CCCC4)cc1 2321885 JGZKFHJFXBWLOS-UHFFFAOYSA-N 463.672 7.321 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(Cl)cc2)cc1 2431929 YDCIZAOTPJQTRZ-UHFFFAOYSA-N 464.978 5.539 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 2475888 VUJLUDFOESRLRP-BBRMVZONSA-N 482.821 5.317 0 40 JKAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3Cl)c2)cc1Cl 2639714 CHUPAIZYBXKODS-UHFFFAOYSA-N 495.384 5.088 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 2704170 MALMMDLQLVWFGM-XMMPIXPASA-N 459.473 5.090 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(=O)n(Cc2c(Cl)cccc2Cl)c1 3041379 NIBXLYZABNCOHJ-UHFFFAOYSA-N 475.681 6.128 0 40 JKAB COc1cc2c(cc1NP(=O)(Oc1ccc(C)cc1)Oc1ccc(C)cc1)oc1ccccc12 3200527 IHIVKYDZDVIPAX-UHFFFAOYSA-N 473.465 7.889 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1 3210159 OGQKBHLIDYEHTH-UHFFFAOYSA-N 490.459 5.461 0 40 JKAB CN(c1ccc(OCC(=O)Nc2ccccc2-c2ccccc2)cc1)S(=O)(=O)c1cccs1 3238153 HOAIWZDCJRAIMS-UHFFFAOYSA-N 478.595 5.258 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@@H]2C)n(-c2ccccc2)n1 3354479 FAOVFNXIPVTVCH-AVRDEDQJSA-N 487.633 5.316 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3c4ccccc4C[C@@H]3C)nnc2-c2ccccc2OC)cc1 3365257 ILDMYRFWXDLBNI-SFHVURJKSA-N 486.597 5.021 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl 3366368 GEKBAVYJVHQGDE-NRFANRHFSA-N 474.866 5.444 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)c1 3469796 BOWWBMPPICPJFT-CQSZACIVSA-N 463.317 5.361 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc(=O)sc3c2)c1 3653810 LUWXDKVMMWEQOH-UHFFFAOYSA-N 473.959 5.160 0 40 JKAB CCN(CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 6193437 LJOJVFQPHFYXNV-UHFFFAOYSA-N 471.070 5.339 0 40 JKAB CCCC(=O)N1c2cc([C@@]3(C)CC(C)(C)N(C(=O)CCC)c4ccccc43)ccc2C(C)=CC1(C)C 6471564 ADTCAAGHJPFIMI-JGCGQSQUSA-N 486.700 7.637 0 40 JKAB CCCc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1ccc(-c2ccc(Cl)cc2)cc1 6501576 ZCKZMVLGUXQYLA-UHFFFAOYSA-N 488.031 6.702 0 40 JKAB CCCC(=O)Nc1ccc2nc(S[C@@H](CC)C(=O)Nc3ccc(Br)cc3)sc2c1 8438322 HOUVTQFXVBBVGM-KRWDZBQOSA-N 492.464 6.307 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccncc2)n2nc(SCc3ccccc3)nc2N1 8591593 XIELCKWDFFNVPB-HSZRJFAPSA-N 468.586 5.201 0 40 JKAB COc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccccc3)[nH]2)c1 8594683 IJGOPTLPHMHUQD-UHFFFAOYSA-N 459.527 5.212 0 40 JKAB aggregator O=C(CSc1nc(-c2ccc(F)cc2)[nH]c1-c1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 8594777 RADGGJYQUUAOAC-UHFFFAOYSA-N 479.508 5.524 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1csc(-c2ccsc2)n1 8728301 WMEOLTWBYBZEFW-UHFFFAOYSA-N 459.549 5.064 0 40 JKAB Cc1ccc(OCCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 8755148 BPKDNKNSHPMQKN-FQEVSTJZSA-N 459.977 5.988 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC 8762511 JHROCXRVEIGATO-VCYKSATISA-N 451.648 5.035 0 40 JKAB biogenic Cc1cc2nc(-c3ccc(NC(=O)C(Oc4ccccc4)Oc4ccccc4)cc3O)oc2cc1C 8767564 VZXYCIQBTXYLGA-UHFFFAOYSA-N 480.520 6.240 0 40 JKAB Cc1cccc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4Br)C3)nc3ccccc32)c1 8828291 JOEQAFTVPIOGNP-LJQANCHMSA-N 490.401 5.707 0 40 JKAB COc1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nc2c1 8830980 DSIPXLUJCKYTGD-YIXHJXPBSA-N 463.946 5.683 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1cc(Cl)ccc1Cl 8835444 OJXCQVNZWOUIGH-UHFFFAOYSA-N 492.387 7.082 0 40 JKAB Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)ccc1-c1cc2ccccc2oc1=O 8835846 NCRHGQFHZNTFBV-XNTDXEJSSA-N 482.605 6.418 0 40 JKAB CSc1nnc(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccs2)n1-c1ccccc1 8857332 RTPBHGXXISTSTO-UHFFFAOYSA-N 474.558 7.013 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2cc(C)ccc2C(C)C)CC1=O 8871325 JPGCJDRQZAUYCP-HSZRJFAPSA-N 497.639 6.466 0 40 JKAB CC(C)(C)C(=O)[C@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 9009644 LVLYEPAAFQPDFO-FVCFNFBRSA-N 476.576 5.275 0 40 JKAB c1ccc(-c2ccc(C3=NN4[C@H](C3)c3ccccc3OC43CCC(c4ccccc4)CC3)cc2)cc1 9046536 GTGKMLYEPMLEPM-HBYXBTDSSA-N 470.616 7.951 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nc3ccccc3c2=O)c1 9119824 ZNHHJUWEKOULRI-UHFFFAOYSA-N 470.381 5.732 0 40 JKAB CCc1nnsc1C(=O)Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccccc12 9134414 DNFSAILNSDSNTF-UHFFFAOYSA-N 460.437 5.370 0 40 JKAB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCc1ccc(F)cc1 9144544 DZHJDTSJFHLGTC-UHFFFAOYSA-N 484.980 6.301 0 40 JKAB CCCCOP(=O)(OCCCC)[C@@H](Nc1ccccc1)c1cc(OC)c(OC)c(OC)c1 9273038 RZMWJODGZOBLGK-XMMPIXPASA-N 465.527 6.650 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2Cl)[C@@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 9331558 JDQFDOLKFNMHEZ-AREMUKBSSA-N 491.016 6.215 0 40 JKAB O=C(Cn1c2c(sc1=O)[C@H]1c3ccccc3OC[C@H]1CS2)Nc1cc(Cl)ccc1Cl 9346029 IGAPDPNDRNAMHU-BBATYDOGSA-N 479.410 5.102 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccc(OC)cc1 9368599 LAVOKBSCOSIGER-XMMPIXPASA-N 485.971 5.945 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(C)c(Cl)c2)cc1 9425747 XJISJULFUBCNAQ-UHFFFAOYSA-N 461.027 5.159 0 40 JKAB COc1ccc(C2=NN(C(=O)CNc3ccccc3C(=O)Nc3ccccc3)[C@H](c3ccco3)C2)cc1 9492404 YJNWGNTXHIKAGZ-SANMLTNESA-N 494.551 5.330 0 40 JKAB CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1 9529529 ANSMVHYTPDQJOB-UHFFFAOYSA-N 480.634 5.457 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2ccncc2)cc1 9585269 QDBGHQXPSWDFIQ-UHFFFAOYSA-N 484.412 5.929 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)Nc1c(Cl)cccc1Cl 9637364 BXTNMLNPKIIXCJ-UHFFFAOYSA-N 499.423 5.943 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)Nc1cc(F)ccc1F 9664148 OOFOOZWTJULDLU-UHFFFAOYSA-N 470.932 5.656 0 40 JKAB Cc1cc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)c(C)n1C1CC1 9672539 HMHZLSNVTYSUQU-UHFFFAOYSA-N 467.614 5.121 0 40 JKAB Fc1ccc2ncc3c(-c4ccc(Br)cc4)nn(-c4ccc(Cl)cc4)c3c2c1 9676111 TUZZQJHSBOPARM-UHFFFAOYSA-N 452.714 6.796 0 40 JKAB CCS(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2-c2nc3ccccc3s2)cc1 9762056 KOFMHPIWYKSFTA-UHFFFAOYSA-N 456.614 5.688 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1C 9778793 DLSXYJRFUJUKAQ-MRXNPFEDSA-N 463.607 5.362 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C2=O)cc1 9850911 FMPGXDUJWFGJNS-BKUYFWCQSA-N 450.491 5.323 0 40 JKAB COc1ccc2c(CC(=O)Nc3nc(-c4ccc(CC[C@H](C)NC(C)=O)cc4)cs3)coc2c1 9862551 JRXBXLKQBQZRMW-INIZCTEOSA-N 477.586 5.203 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12)Nc1ccc(F)cc1 9934490 FLJYWCSJKBHVDP-GDLZYMKVSA-N 475.523 6.158 0 40 JKAB COc1ccc2sc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc2c1 10219037 XHXLZTZCHHTAJD-UHFFFAOYSA-N 498.601 5.231 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](Sc1nccn1C1CC1)c1ccccc1 11892007 BXTCAENEPZMPQA-SFHVURJKSA-N 451.901 6.362 0 40 JKAB C[C@@H](NC(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1nc2ccccc2[nH]1 11911187 LJAZAOOBMCVKCX-ACSYHNTCSA-N 466.585 5.079 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc3c(c2)C[C@H](C)O3)on1 11914765 YLXIODPBHVUIRV-INIZCTEOSA-N 488.565 6.131 0 40 JKAB COc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(F)cc32)cc1OC 12486165 RMLHHCBQZRTHBJ-UHFFFAOYSA-N 454.299 5.039 0 40 JKAB CCOc1ccc(OCc2nnc(SCCOc3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1 12549177 KZRINMBKXPVDID-UHFFFAOYSA-N 496.032 6.378 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CSc3nnc(-c4ccncc4)n3C3CC3)cc2)cc1 12600989 HEXZDDWBXXCIGV-UHFFFAOYSA-N 457.559 5.507 0 40 JKAB COc1ccc(NCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)cc1OC(F)F 12606945 FYDDNFKKKUHLNV-GOSISDBHSA-N 475.879 5.333 0 40 JKAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)C(=O)Nc2ccccc2)[C@H]2CCCc3ccccc32)o1 12641752 WDHHQVNFOQBLQP-UKILVPOCSA-N 487.600 5.089 0 40 JKAB COc1ccc([C@H](CNC(=O)c2sc3nc(-c4ccco4)nc(C)c3c2C)N2CCCC2)cc1 12766577 GOTSRRURDJYPOW-FQEVSTJZSA-N 476.602 5.144 0 40 JKAB O=C(COc1cccc(C(=O)NCc2ccccc2)c1)Nc1ccccc1Oc1ccccc1 13133788 WCFXAKYLVYIGJA-UHFFFAOYSA-N 452.510 5.426 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccccc2C(=O)O)[C@H]3c2ccc(OC)cc2)cc1 13145792 SRLCPUQDDJJIHT-RSCYYUOGSA-N 496.563 5.839 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)C3CCN(C(=O)Nc4ccccc4)CC3)cc2)cc1 13164110 NIWBQERBJBYJCJ-UHFFFAOYSA-N 486.572 5.220 0 40 JKAB CCOc1ccc(-n2ccnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 13284027 YXTKGHYXVJTIGG-UHFFFAOYSA-N 455.889 5.674 0 40 JKAB COc1cccc(CN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccc(OC)c2)c1 13497401 DFXWRRZRUFVHCI-SANMLTNESA-N 492.641 5.598 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C(C)(C)C)cc1 13667824 JKDJMFPSAVJOHT-SFHVURJKSA-N 477.070 5.693 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)c(C)c1 13675705 MGPXVHJLMVGPPB-QFIPXVFZSA-N 478.658 5.674 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CCc1nc(-c2ccncc2)no1 14020663 BJTNQHIEWKAOOZ-UHFFFAOYSA-N 498.974 5.229 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Br)cc1 14071307 RZEODPSJSDOJAD-UHFFFAOYSA-N 485.329 5.477 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 14269701 NZNKDKWEGYWNJP-UHFFFAOYSA-N 451.935 5.592 0 40 JKAB COc1ccc([C@H](C)NC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3c2cnn3C(C)C)cc1F 14778124 ISKUWHTYQMJVBQ-INIZCTEOSA-N 490.535 5.089 0 40 JKAB COc1ccc(-c2cc(-c3nn4c(-c5ccc(Cl)cc5)nnc4s3)c3ccccc3n2)cc1 15107705 RJLSOBAWWXBALM-UHFFFAOYSA-N 469.957 6.397 0 40 JKAB COc1cccc(-n2c(C)c(C)c3c2ncn2nc(CSc4nc5ccccc5s4)nc32)c1 15842258 WFJHMBKBBNNKHM-UHFFFAOYSA-N 472.599 5.596 0 40 JKAB O=C(Nc1ccccc1F)c1nc(SCc2ccccc2F)ncc1Sc1ccccc1 15860681 BQHSIFAXSYNMTK-UHFFFAOYSA-N 465.550 6.451 0 40 JKAB COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2ccccn2)cc1 16977440 DDOZUIAKFHTTFK-UHFFFAOYSA-N 460.603 5.330 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2[C@H]1c1ccc(Cl)cc1 17243839 XIJJLNSPHJYRHO-NRFANRHFSA-N 461.909 5.128 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc(Cl)cc2)cc1C 17251075 MTGSFQASDOBTKG-UHFFFAOYSA-N 452.967 5.313 0 40 JKAB COc1cc(CNCCNc2ccnc3cc(Cl)ccc23)ccc1OCc1ccc(Cl)nc1 18149300 YAOQKPXTHXUVJA-UHFFFAOYSA-N 483.399 5.726 0 40 JKAB O=C(Nn1cnc2scc(-c3ccco3)c2c1=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 18152267 LOUVHCSISCTWMU-UHFFFAOYSA-N 472.309 5.669 0 40 JKAB O=C(OCc1ccccc1)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 18247000 YLLIHVKDJXWVGT-FZDFQQAASA-N 485.539 5.440 0 40 JKAB C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 19856074 MHLZRELUKHQPHD-HNNXBMFYSA-N 479.385 5.579 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccccc2SC)S(=O)(=O)c2ccc(C)cc2)cc1Cl 19856566 FFFPJRRUOIHTER-UHFFFAOYSA-N 491.034 5.213 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2)cc1 20456278 APDKLIPIUZHXCU-UHFFFAOYSA-N 476.554 5.300 0 40 JKAB Cc1cc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)ccc1N1CCCC1=O 20488576 KMJYQQCCSRLUOQ-UHFFFAOYSA-N 490.625 5.451 0 40 JKAB CCCC[C@](CC)(CCCNC(=O)c1c(F)cccc1F)CNC(=O)c1c(F)cccc1F 20582152 VZZPEOFWZBOLFR-RUZDIDTESA-N 466.519 5.770 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)/C=C/c1ccc(-c2ccc(F)cc2)o1 20611133 XCVUYMBBSOSPLI-ACCUITESSA-N 456.452 5.919 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)c2C)cc1 20976225 IOHNMRZJOKEJQQ-UHFFFAOYSA-N 491.569 5.110 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)c3)oc2cc1C 21578946 GUBMZGWHEBZOGE-UHFFFAOYSA-N 484.408 6.854 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1cccc(Cl)c1Cl 21580094 ZFGLLBSJFMIGPG-UHFFFAOYSA-N 471.369 5.672 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc1 21596066 UPYWHYJMNKNXLJ-OAHLLOKOSA-N 473.038 6.614 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 22274268 GEDQEIJCYJJBDD-UHFFFAOYSA-N 450.947 5.327 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1C 22537646 STTFUJUCAOHUBL-DHIUTWEWSA-N 478.658 5.461 0 40 JKAB O=C(c1ccccc1)[C@@H](C(=O)N(CCc1ccccc1)Cc1ccccc1)n1cc(Cl)ccc1=O 23336431 LRKUTWUNTKKZKA-MHZLTWQESA-N 484.983 5.197 0 40 JKAB CCc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1 27299625 SAEMVMHSRIRSLV-UHFFFAOYSA-N 494.038 7.879 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C(c3cccc(Br)c3)C[C@@]2(O)C(F)(F)F)c1 27570415 VJQALXWPUBGGGR-OAQYLSRUSA-N 499.327 5.147 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 30861530 INNDFAXUWSBCGF-NRFANRHFSA-N 497.375 5.729 0 40 JKAB O=C(COc1ccc(NC(=O)c2ccccc2Br)cc1)Nc1ccccc1OC(F)F 32910843 NIXFTRNQOAXQKT-UHFFFAOYSA-N 491.288 5.320 0 40 JKAB C[C@@H](NC(=O)c1c[nH]c(=S)n1-c1ccccc1)c1ccc(NC(=O)Nc2ccccc2)cc1 32933070 WADUKVUEOOOHEW-QGZVFWFLSA-N 457.559 5.670 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)cc1C 33000550 PEYPYUGBSUXNBR-UHFFFAOYSA-N 495.601 5.801 0 40 JKAB Cc1cccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3cccs3)c2)c1C 33264955 JTFRSUPZHWMMGD-UHFFFAOYSA-N 476.627 5.211 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(Cl)cc3)CC2=O)cc1 33320848 IZZXLDZSOGXZDE-REWPJTCUSA-N 490.003 5.213 0 40 JKAB COc1ccc(NC(=O)Nc2ccc(CC3=NCCc4cc(OC)c(OC)cc43)cc2)c(C)c1 33690871 KSMAKBKSTKMXFE-UHFFFAOYSA-N 459.546 5.253 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 33737930 RGJDKEZZLBENSN-UHFFFAOYSA-N 455.897 6.284 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)ccc3o2)cc1 34849182 OWHRLVFLHKHMNC-UHFFFAOYSA-N 497.576 6.507 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3c(C)cccc3Cl)cc1)=NCC2 35305199 OXKDVCQGDLMVGT-UHFFFAOYSA-N 463.965 5.898 0 40 JKAB O=C1N/C(=N/c2ccc(F)c(Cl)c2)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 35646239 GSUQSSQMLLECAQ-NVMNQCDNSA-N 467.736 6.938 0 40 JKAB Nc1c(-c2nc(-c3ccccc3Cl)cs2)nnn1-c1ccc(Br)cc1F 38486929 KFDSBCYHBXXDLH-UHFFFAOYSA-N 450.724 5.195 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl)c1ccccc1 38771336 XFNOLIIWBWUVMR-AREMUKBSSA-N 497.060 5.588 0 40 JKAB CCCCN1/C(=C/C=C(Cl)/C=C/c2ccc3ccccc3[n+]2CCCC)C=Cc2ccccc21 39440334 DLNNUYQYUMZCGH-UHFFFAOYSA-N 470.080 8.281 0 40 JKAB Cc1ccc(-n2c(Sc3cc(-c4cccnc4)nc4ncnn34)nnc2-c2ccccc2)cc1C 40151419 OQELBPIFRSOFIE-UHFFFAOYSA-N 476.569 5.202 0 40 JKAB CSc1ccc2cc(COC(=O)C[C@@H](NC(N)=O)c3ccccc3Cl)c(Cl)nc2c1 40161875 GDEICSMESLXLAD-GOSISDBHSA-N 464.374 5.106 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc(C)cc3)[C@H]2c2ccc(Br)cc2)cc1 40485415 BNMIYTNVWNGWHB-QHCPKHFHSA-N 464.359 5.819 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccc(C)c(Cl)c2)cc1 44802829 FGGIPBIVGUNCSN-LJQANCHMSA-N 456.995 5.030 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 44903473 PUMUHTUKCYIATH-UHFFFAOYSA-N 475.035 5.671 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccc(OC)cc1 44945604 SVXCYFZYIRHXER-LBNVMWSVSA-N 474.626 5.393 0 40 JKAB Cc1ccc2cccc(NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)c2n1 57313574 RQIKVMQGCNIUSO-UHFFFAOYSA-N 466.360 5.693 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccco3)cc12 57608616 OVSMPZWADTXJLJ-SANMLTNESA-N 496.615 5.271 0 40 JKAB Cn1ccnc1Sc1ncc(C(=O)Nc2ncc(Cc3cccc(F)c3)s2)cc1Cl 58232336 GOWDHNYMTQRPPH-UHFFFAOYSA-N 459.959 5.058 0 40 JKAB Cc1nc(-c2ccc(CCNC(=O)c3oc4ccccc4c3CSc3nccn3C)cc2)cs1 62566490 GZJSFOAZDMMYGO-UHFFFAOYSA-N 488.638 5.863 0 40 JKAB CCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1c(-c2ccc(F)cc2)c(C)sc1=O 65475384 ACOBWTSBBILNGZ-UHFFFAOYSA-N 454.445 5.081 0 40 JKAB Cc1c(Cl)cccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)NC[C@@H]1CCCO1 67292509 APEOUNMMRXUNNX-DAAIQYDRSA-N 475.770 5.298 0 40 JKAB C[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]43C)[C@@H]2[C@@H]1C 76945332 JXSVIVRDWWRQRT-AEBGSKBKSA-N 488.709 5.033 0 40 JKAB in-vitro O=C(O)c1ccc(Br)c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1 85342828 DMSZABZRJGWKPL-UHFFFAOYSA-N 463.740 5.081 0 40 JKAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2CN(C[C@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=S)Nc1ccccc1 100362899 HCUKIAODHHOVII-WVTMUAPCSA-N 480.718 5.968 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2ON1c1ccccc1 101157237 ZJLRIAFKGZDUFS-HJOGWXRNSA-N 492.362 5.834 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccc(Cl)cc3)[C@@H](c3ccccc3F)C2=C(O)C1 102514370 SDTJXDDXEORGTE-NDEPHWFRSA-N 488.990 7.514 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3F)CC(O)=C2[C@@H]1c1ccc(C)cc1 102642029 OANJXBOGORJHKT-WRONEBCDSA-N 454.545 7.094 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OCc5ccccc5)cc4)[C@H]3C2=O)cc1 102756403 PQWOEEQMSCRUAP-MPFGFTFXSA-N 490.559 5.625 0 40 JKAB CCc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(CC)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 103561093 NBVIIJGHGFYGBM-ZYMFSFAHSA-N 475.588 5.965 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)C2=O)cc1 106708327 ZMWMJYKHDJINEI-QFEZKATASA-N 499.567 5.964 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222652342 DASXSBCJVVYURS-OAQYLSRUSA-N 485.452 5.698 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 222729593 OUUXPDKQGGDZAI-DEOSSOPVSA-N 499.438 5.375 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc2ccccc2c1 222752304 LFWRTAXKZMWNEE-UHFFFAOYSA-N 464.974 5.005 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2cc(C)cc(C)c2)cc1 222756284 LEJSAGOQCPFQBU-UHFFFAOYSA-N 472.610 5.277 0 40 JKAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 223201064 JPHUSPFAILHLOG-SANMLTNESA-N 450.598 5.428 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1Cl 223403191 CXIUUGDEQVLMCB-DQEYMECFSA-N 460.002 6.476 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccccc2)c1 223470954 ZYZJIWWZENAYAY-UHFFFAOYSA-N 470.594 5.389 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)c1 223478059 XCRKGBCCFPXCLD-DHIUTWEWSA-N 490.972 5.261 0 40 JKAB CC(C)(C)c1ccccc1OCCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 223668426 YOHDMRWTQOANCK-MUUNZHRXSA-N 488.653 5.567 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 224200917 TYWGNGXDYIBCGK-DEOSSOPVSA-N 473.082 5.997 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224221788 XSROFYNBOPRROB-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1C 224230374 PDZFXHAAYQOBQR-VWLOTQADSA-N 450.623 5.165 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 224343310 ZYZQLIFTONDSMN-RRPNLBNLSA-N 467.642 5.678 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1NC(C)=O 224398940 SNNWYBGINXEQJK-UHFFFAOYSA-N 470.660 5.636 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 224438500 CSAFNDHZYKLSHD-NRFANRHFSA-N 497.850 5.892 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)cc2)S(C)(=O)=O)cc1 224645812 XBXUTNJVZNYKHX-UHFFFAOYSA-N 485.609 5.199 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 224701541 CJUQHXDEMUXLAU-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1 224715492 UJFNZRKGTQUGKC-BWAHOGKJSA-N 454.551 5.737 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 224807934 VTYNQGMJNZWROO-HXUWFJFHSA-N 457.014 5.365 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 224818363 ZFYQKFXECVAEBG-MRXNPFEDSA-N 465.396 5.541 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 224875819 LPTHGEPINYFDQY-HNNXBMFYSA-N 499.841 6.195 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1 224879271 XHXHKDDEGFIGJK-VWLOTQADSA-N 470.679 5.125 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)ccc1F 224892126 BIGKQVDCCHLBJG-RPWUZVMVSA-N 485.613 6.107 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)ccc1Br 224944217 CPAUTFQMVQZJOX-ZEQRLZLVSA-N 495.490 6.636 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 224947700 BQEGHXNQIAPBPJ-INIZCTEOSA-N 483.461 5.179 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(SCc2ccc(Br)cc2)s1 224994069 ZDBBXASUYZGMNG-UHFFFAOYSA-N 498.855 6.042 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1 225038532 LPBLCTWJMRNTPK-SVBPBHIXSA-N 483.641 5.356 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225051531 ILNFQXPYKJKBOX-CLJLJLNGSA-N 471.605 5.486 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)o2)ccc1NC(=O)C(C)(C)C 225091234 HKQDAFJNLBWSEI-FCHUYYIVSA-N 464.591 5.153 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 225274175 NXXLSHNKJBGHHE-QHCPKHFHSA-N 495.422 5.768 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 225307046 QDYSPVSWYVLAMM-GDLZYMKVSA-N 470.657 5.711 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225336250 JFYYEJUCPZLACU-IEBWSBKVSA-N 479.448 5.629 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225485717 QCHRONVNRGNIDH-UHFFFAOYSA-N 496.648 5.333 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225523407 DSVWQIPGMNAXKN-QHCPKHFHSA-N 485.411 5.067 0 40 JKAB O=C(CCc1nc(-c2ccc(I)cc2)no1)Nc1cccc(Cl)c1Cl 225838510 USTLTYPHVOVAPB-UHFFFAOYSA-N 488.112 5.219 0 40 JKAB CC1CCN(c2cc(Cl)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCCC3)n2)CC1 225989256 OSVXNGGIHDVURK-UHFFFAOYSA-N 492.520 6.208 0 40 JKAB CN(C(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 226023955 QSUMNPHKMCIKNN-UHFFFAOYSA-N 499.366 5.126 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc(Br)c1O 226243412 BUIGTNVPTUDYQT-QPJJXVBHSA-N 467.146 6.682 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2cc(O)ccc2[C@H]2OC[C@@]3(CCCN3C(=O)OC(C)(C)C)C[C@@H]21 257205326 AYNKJJLIUCTJJG-UZGGCZOTSA-N 457.611 6.137 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@H](c4nccnc4Oc4cccc(C)c4)C3)CCOCC2)cc1 257206212 BCKFFOXLHJVWQN-QHCPKHFHSA-N 471.601 5.340 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)cc1C 260947509 WEYJQMDFPSTJPM-HSZRJFAPSA-N 478.658 5.686 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Oc1c(Br)cc(Br)cc1/C=C/[N+](=O)[O-] 408536795 SLNLUOBNQJRFBB-ZICOWINBSA-N 487.531 5.731 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccccc3OC)cc2)cc(Br)c1OCC 408553479 AELADJLHEMTQGF-UHFFFAOYSA-N 486.362 6.300 0 40 JKAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1Cl 408558734 SRFMVMZNXCXNNW-CQSZACIVSA-N 479.385 5.294 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)nn12 408575496 VHBSDHWVUFFNGE-DHZHZOJOSA-N 496.379 6.380 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(Cl)cc2)c1C 408583477 ZXGYEDQXMWJTLZ-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccc(F)c(C)c2)cc1OCC 408624086 UFYOBRKLMBGHQZ-UHFFFAOYSA-N 457.283 5.179 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3ccccc3C(F)(F)F)sc2n1 408636505 RGNQOMYDBWRJBZ-UHFFFAOYSA-N 452.527 5.675 0 40 JKAB CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cc(Cl)ccc1OC 408637191 HBKWQFNAQPAROM-UHFFFAOYSA-N 466.788 5.365 0 40 JKAB CCCc1nnc(SCC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)n1CC 408638491 RGQOXCGEMINDOI-UHFFFAOYSA-N 483.663 5.174 0 40 JKAB CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)CC1=O 408642085 NSFUXEAZPCXMHG-HXUWFJFHSA-N 462.977 6.249 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(NC(=O)c4ccccc4)c3)C(=O)[C@@H]2C1 408675692 BPFUPSJBRBMKJQ-LADGPHEKSA-N 479.536 5.037 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705121 YLVWNAWQLZGZNZ-AREMUKBSSA-N 465.018 6.237 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(-c3ccccc3)cc1)C1c3ccccc3C2(Cl)c2ccccc21 408919396 XHKFPAQHOGESQH-OVSCLSOGSA-N 461.948 6.101 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2CNc2cccc(Cl)c2C)cc1 409113803 IXFROUWMBVDMBO-UHFFFAOYSA-N 480.811 6.099 0 40 JKAB Cc1cccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)c1C 409117713 OPDUUMFWDIEYKZ-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccc(Br)cc23)C1=O 409123298 FWBRDMZWQDKCAA-HMAPJEAMSA-N 499.430 6.319 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2Cl)n1C 409159223 ZNWCYSNLSHHEBI-ZDUSSCGKSA-N 495.830 5.410 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cc2cc(Br)ccc2o1 409344996 JXSTUZSGAWZSRO-UHFFFAOYSA-N 485.407 5.821 0 40 JKAB CSc1ccccc1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 409388720 NJRSOQQQHXHMMU-UHFFFAOYSA-N 478.998 5.031 0 40 JKAB CCN1CCCCN(C(=O)c2ccccc2OC)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562572 RGIUHCJDBSKSMM-DEOSSOPVSA-N 486.612 5.084 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2Cc2cccc(c2)C1 2037949511 PAOWHARZWNAHOG-UHFFFAOYSA-N 491.075 6.636 0 40 JKAB CC(=O)Oc1ccc2c(c1)O[C@]1(c3ccc(OC(C)=O)cc3OC(C)=O)CCC[C@H]1C21CCCC1 630103 FFWRICQTHUAKHI-XCZPVHLTSA-N 478.541 5.362 0 40 JKAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(OC2CCCC2)cc1 684548 VSAZQJXVOUFRGZ-XMMPIXPASA-N 462.575 5.416 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1cccc(Cl)c1Cl 779403 WROAFTIBGWJSHJ-UHFFFAOYSA-N 470.381 5.482 0 40 JKAB COc1ccc(-c2nc(N3CCN(C(=O)C4CCCCC4)CC3)c3c4c(sc3n2)CCCC4)cc1 1332463 CLJWLZOKIOKORQ-UHFFFAOYSA-N 490.673 5.475 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cc2cccs2)cc1 1333823 ILGUCUKIUQGHIG-MHZLTWQESA-N 490.625 5.157 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1C 1336132 AELAJJMZOZGKDY-AREMUKBSSA-N 461.631 5.526 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccc(F)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1371677 PRGKWXMOUUKMKO-UHFFFAOYSA-N 459.521 5.527 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)cc1OC 1413875 VRRYEFADGBDEAD-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB O=C1N[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 1464613 YRCMRBVJGRBASF-PLMTUMEDSA-N 499.272 5.357 0 40 JKAB Cc1ccc(C2=C(c3ccc(C)cc3)N(c3ccc(C)cc3)CCCCN2c2ccc(C)cc2)cc1 1579428 WFLKIZXAHLDTNZ-UHFFFAOYSA-N 472.676 8.553 0 40 JKAB Cc1ccccc1-n1c(SCc2cccc3ccccc23)nc2sc3c(c2c1=O)CCC3 1749837 VETOFMSXWVTCCW-UHFFFAOYSA-N 454.620 6.690 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C)cc4C)c3)nc2c1 1860021 SRTWINUKQHJNTG-KRWDZBQOSA-N 457.599 6.752 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 2126077 ZLGJXOQFOWVJHX-BZQUYTCOSA-N 489.568 5.680 0 40 JKAB biogenic Cc1ccc(CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)cc1 2170096 UUALWWJIDOVCPM-JAIQZWGSSA-N 453.903 5.843 0 40 JKAB Cc1ccc(COc2ccc(-c3nc(N)ncc3-c3ccc(Br)cc3)c(O)c2)cc1 2208676 AVKIUIDFWHKMNP-UHFFFAOYSA-N 462.347 5.748 0 40 JKAB biogenic Cc1cccc(-n2c(SCc3ccccc3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1 2295881 GDXIJPVSHSOVNM-UHFFFAOYSA-N 478.661 7.258 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccc5c(c4)OCO5)n12)C[C@H](C(C)C)OC3 2316279 LFFAAEOCSMWSMP-OAHLLOKOSA-N 486.644 5.179 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 2350592 GONMGGYQZDNKSY-UHFFFAOYSA-N 485.396 5.884 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(c1nccs1)C3=O 2416920 BZPLSSDBDHRLKG-QGZVFWFLSA-N 453.317 5.070 0 40 JKAB COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 2435374 NQDTXNMZVHWXFH-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB O=c1cc(CSc2nnc(-c3cccs3)n2-c2ccccc2)nc2scc(-c3ccccc3)n12 2628081 QLMCUQFZTZIJAS-UHFFFAOYSA-N 499.646 6.025 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1ccncc1 2648032 MWEZVIGIOUUTQK-MRXNPFEDSA-N 479.403 5.764 0 40 JKAB COc1ccccc1NC(=O)c1ccccc1NC(=O)c1cc(Br)ccc1Cl 2659961 HRRVTDQEMIKXDJ-UHFFFAOYSA-N 459.727 5.616 0 40 JKAB Cc1ccc(NC(=S)N[C@@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c(C)c1 2682903 OPLNQQPRTMPVLK-SXAWMYDMSA-N 456.826 5.116 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 2916729 CWDIAJGVSMONCE-DQEYMECFSA-N 484.943 5.239 0 40 JKAB O=C1[C@H](Cc2c[nH]c3ccccc23)N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N12 2964261 LMIRSSSIPZNHOL-QHCPKHFHSA-N 470.985 5.956 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1 3108069 GOALOYAZNIFJSL-UHFFFAOYSA-N 492.444 7.767 0 40 JKAB O=C(COC(=O)CSc1cccc2cccc(Cl)c12)Nc1ccc(OC(F)F)cc1 3293957 NBGBYYHOIONFAI-UHFFFAOYSA-N 451.878 5.369 0 40 JKAB CC(C)c1ccc(Nc2nnc(SCC(=O)Nc3ccccc3OC(F)F)s2)cc1 3294276 JJZVZFBHPVDTHW-UHFFFAOYSA-N 450.536 5.737 0 40 JKAB COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)cc1OC 3399822 BNYREDATCGTJJM-UHFFFAOYSA-N 466.946 5.031 0 40 JKAB O=C(Oc1ccccc1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccc(F)cc1 3654096 SCZAJEZLKREPKW-UHFFFAOYSA-N 495.509 5.541 0 40 JKAB COc1ccccc1NC(=O)C1=CNC(C)=C(C(=O)Nc2ccccc2OC)[C@@H]1/C=C/c1ccccc1 5545314 PWUAIOFBJTWJCZ-CRGRJFMMSA-N 495.579 5.372 0 40 JKAB FC(F)Oc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 8431681 JIQJKSDAUYLLKO-DENIHFKCSA-N 471.301 6.293 0 40 JKAB Clc1ccc(Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCCCC3)n2)cc1Cl 8432761 SYLKHVWBWXIKCI-UHFFFAOYSA-N 484.218 6.963 0 40 JKAB CCCOc1ccc(-c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)cc1 8444660 CFCUIOMYCXVCLN-UHFFFAOYSA-N 479.624 6.085 0 40 JKAB O=C(OCCCCCCCCCCOC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 8452334 FSLQPXOAYXIKOP-UHFFFAOYSA-N 451.390 7.128 0 40 JKAB COc1ccc(Cn2ccnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 8601176 ARSZRBOJGVPDNV-UHFFFAOYSA-N 455.889 5.343 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)n2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1Cl 8717826 ZOXXVRBGHAXYNF-GFCCVEGCSA-N 457.914 5.126 0 40 JKAB Cc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)nc2ccccc21 8753040 UQXFLFAGZMANFJ-LJQANCHMSA-N 490.401 5.707 0 40 JKAB CSc1cccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)c1 8753137 RSALISFMJPTLCG-FQEVSTJZSA-N 457.599 5.748 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(-c3nc4cc(OC)ccc4o3)c2)cc1 8831052 DGYBZTPRKGVNEE-MDWZMJQESA-N 459.527 5.038 0 40 JKAB O=C(Cc1csc(SCC(=O)Nc2ccc(Cl)cc2)n1)NCCC1=CCCCC1 8852331 SJXVNWNUEYHGEF-UHFFFAOYSA-N 450.029 5.077 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2c(C)cccc2C)CC1=O 8871351 VMOZRQZCHSHFCV-XMMPIXPASA-N 497.639 6.432 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)cc2Cl)CC1 8898381 AXRZTQZBXJWRHM-UHFFFAOYSA-N 494.060 6.282 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2Cl)CC1 8901668 IRDGXJXASKDKAH-UHFFFAOYSA-N 477.992 5.230 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4cccs4)cc2)N3)C1 8923397 FHELRMVYYXGKEB-FQEVSTJZSA-N 453.589 5.224 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](CC3CCCCC3)N1C(SCc1cccc(Cl)c1)=N2 8925848 XRABXUJADMIYKZ-NRFANRHFSA-N 498.048 6.220 0 40 JKAB COc1cccc(/N=c2\ssc3c2-c2ccc(C)cc2N(Cc2ccccc2)C3(C)C)c1 8951507 HHQGXOMMUOGASY-SGEDCAFJSA-N 458.652 7.281 0 40 JKAB O=C(/C=C/c1cccs1)Nc1ccccc1C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 9062489 BTDANZFINBVYOE-VAWYXSNFSA-N 477.527 5.079 0 40 JKAB CCOc1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 9064748 FTJJITYWPUMRFV-FMIVXFBMSA-N 461.370 6.179 0 40 JKAB CCCOc1c(Cl)cc(C(=O)Nc2ccc(NC(C)=O)cc2C(F)(F)F)cc1OCC 9112208 QUOYRTSJUQSLSG-UHFFFAOYSA-N 458.864 5.757 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3Br)o2)c(C)n1CC(F)(F)F 9127575 UJZUXPKIZNCHAO-UHFFFAOYSA-N 474.302 5.455 0 40 JKAB COc1c(Cl)ccc2c(Cl)c(C(=O)NCC(=O)Nc3ccccc3C(F)(F)F)sc12 9225847 BUTBHAXDVXVWLJ-UHFFFAOYSA-N 477.291 5.604 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2F)cc1Cl 9237195 BGLLCXALZHMSMI-RTWAWAEBSA-N 495.967 5.144 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 9238199 QRYFSPQPLDLCJA-SFTDATJTSA-N 495.530 5.670 0 40 JKAB O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1 9274338 STLJTOAPBFLUCJ-UHFFFAOYSA-N 473.504 6.609 0 40 JKAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2c(F)cccc2Cl)c2ccccc23)cc1 9319216 GZBXOULDPXNGGD-XMMPIXPASA-N 452.938 5.267 0 40 JKAB COc1ccc2[nH]c(=O)c(-c3nc4ccc(Cl)cn4c3Nc3cccc(Cl)c3C)cc2c1 9361270 YFJMTTHINWALTH-UHFFFAOYSA-N 465.340 6.210 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCc3nnc(-c4ccccc4Br)o3)o2)cc1 9417464 IIWJMLSBXKGULB-UHFFFAOYSA-N 486.395 5.688 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(Br)cc2)c1 9439440 DFQHSHMYWLDQTO-UHFFFAOYSA-N 477.355 5.056 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc(NCc3ccc(F)cc3)s2)c2ccccc2)c1 9476741 HHVTYKDJHJJEGS-JOCHJYFZSA-N 492.601 5.964 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CSc4nnc(NC[C@H]5CCCO5)s4)[nH]c(=O)c23)cc1 9587045 AVLJKXLTJVVHPL-OAHLLOKOSA-N 485.660 5.003 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)sc2C)cc1 9636843 BABYQHNCCMGRSL-UHFFFAOYSA-N 493.610 5.205 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)Nc1c(Cl)cccc1Cl 9664222 STAXWCBCVRYGDF-UHFFFAOYSA-N 470.790 6.642 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)c1cccs1 9782743 WSYPQKUFWVJELK-MRXNPFEDSA-N 452.580 5.028 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(-c3cccs3)n2C2CC2)cs1 9814727 YYLVFXDJSZECBL-UHFFFAOYSA-N 467.645 6.083 0 40 JKAB Cc1ccc(C(=O)n2nc(NCc3cccc(Cl)c3)nc2NCc2cccc(Cl)c2)cc1 9847091 QCDLWQCNWAOWQF-UHFFFAOYSA-N 466.372 5.806 0 40 JKAB Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1 10186310 UHWUPNFFQFTRRN-JOCHJYFZSA-N 486.622 5.277 0 40 JKAB CCCCCCc1c(C)c2ccc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(C)c2oc1=O 11866936 WYHIJADFABYGQF-KMRXNPHXSA-N 469.622 5.065 0 40 JKAB biogenic O=C(Cc1csc2nc(-c3cccs3)cn12)Nc1nnc(SCc2ccccc2F)s1 12520823 JYAIYBFFXZXEKF-UHFFFAOYSA-N 487.632 5.588 0 40 JKAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](N3CCCCC3)C[C@@H](c3ccccc3F)N12 12602928 CMIHOEHDALXLOD-JPTIVFSVSA-N 461.581 5.137 0 40 JKAB biogenic,in-vitro O=C(N[C@H](CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccccc1)c1ccccc1 12690976 ZIFACKWWQJQXIJ-RPBOFIJWSA-N 470.569 5.073 0 40 JKAB O=C(COc1ccc(Br)cc1Br)Nc1ccc(-c2nccs2)cc1 12800783 OTRIHIANDVJJAJ-UHFFFAOYSA-N 468.170 5.353 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCc2ncc(-c3ccc(Cl)cc3)o2)cc1 12824245 YSMAEDAETMRUKM-ROUUACIJSA-N 482.964 5.520 0 40 JKAB CS(=O)(=O)c1ccc(C(=O)Nc2c(Cl)cc(NC(=O)CC3CCCC3)cc2Cl)cc1 12863132 HJPTVCAZPHQSSK-UHFFFAOYSA-N 469.390 5.168 0 40 JKAB CSc1ccc([C@@H]2Nn3c(nnc3[C@@H]3CCCO3)S[C@H]2C(=O)c2ccc(C)c(C)c2)cc1 13015696 XKJZXHRPGZQTAP-JAXLGGSGSA-N 466.632 5.110 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2)cc1 13055941 NZKVLYIDLSAZEB-QGZVFWFLSA-N 466.534 5.049 0 40 JKAB Cc1ccsc1CN(C)C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 13120646 IVEFUTFLFITJKM-UHFFFAOYSA-N 461.056 5.834 0 40 JKAB CCOc1c(Cl)cc(C(=O)O[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1OC 13121305 BPKHZEZMYNXCPE-XMMPIXPASA-N 463.917 6.010 0 40 JKAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@H](c2cccc(Cl)c2Cl)N1 13305770 LRBNAWHNHXQVHG-NRFANRHFSA-N 452.366 6.526 0 40 JKAB Cc1sc2nc(C3CCCCC3)nc(SCC(=O)Nc3ccc4c(c3)OCO4)c2c1C 13499945 DRDLQDMHDMDWKP-UHFFFAOYSA-N 455.605 5.815 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13500082 BUBCZMHZCPTFLO-SANMLTNESA-N 490.696 6.313 0 40 JKAB CCc1ccc2nc(Cl)c(CN(Cc3ccc(OC)c(OC)c3)C(=O)c3ccc(C)cc3)cc2c1 13561979 ZWODMMDSIABKEW-UHFFFAOYSA-N 489.015 6.619 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2)S(C)(=O)=O)cc1 13669046 HDHJNGOYRGXDBR-NRFANRHFSA-N 478.658 5.750 0 40 JKAB O=C(c1cc2cc(Cl)ccc2o1)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 14228176 TWBJCLFGXMZAAZ-UHFFFAOYSA-N 472.726 5.704 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)cc1Cl 14272328 VUWRSNMVQPVQHO-UHFFFAOYSA-N 450.922 6.541 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)c1 14273907 KKULFEQOARSPAC-UHFFFAOYSA-N 486.593 6.074 0 40 JKAB Cc1cccc(NC(=S)NC[C@@]2(C)C[C@H](NC(=S)Nc3cccc(C)c3)CC(C)(C)C2)c1 14357196 GWONVAIGHDKJBD-GJZUVCINSA-N 468.736 6.161 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(OC)cc2)n1[C@H]1CCCC[C@H]1C 16043639 JCLHCOYWYAIWEB-KOSHJBKYSA-N 479.646 6.599 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1cc(Br)ccc1Cl 16384349 ABICLELPWRPJEO-UHFFFAOYSA-N 482.570 5.234 0 40 JKAB Cc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC(C)C)cc5)oc4C)ccn3n2)cc1C 16840035 XDFHIWMSLKWPLN-UHFFFAOYSA-N 468.557 5.579 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCO2)c1cc(Cl)ccc1Cl 17246140 HYHOHNXAJGSYIT-UHFFFAOYSA-N 489.340 5.210 0 40 JKAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H](C(C)(C)C)CC[C@@H]4c4c([nH]c5ccccc45)[C@@H]3C2=O)cc1 17253617 NGHZDEOYHINSAY-MGUIMKGHSA-N 484.596 5.926 0 40 JKAB CCCOc1ccc2[nH]c(C)c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)c2c1 19793737 MINWGDNNJRSLBQ-UHFFFAOYSA-N 481.640 5.533 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccc(C)cc1 20452888 MNUWKRWFVSIBOY-QFIPXVFZSA-N 471.022 5.947 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 20611620 TWGJCTPNCWVEFJ-UHFFFAOYSA-N 496.188 6.105 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCC[C@@H](c2nc3ccccc3s2)C1 20727120 QATBSUGUSYASKQ-ZUOKHONESA-N 470.392 5.545 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cccc2c(Cl)c(C(=O)NC(C)(C)C)sc12 21596111 IQUYLSHIMJFKKI-UHFFFAOYSA-N 490.050 5.527 0 40 JKAB Cc1ccc(N2CCC[C@@H](C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4Cl)no3)C2)cc1 22255991 GROHHHWUGMDRCE-MRXNPFEDSA-N 459.377 5.227 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 22529648 ABQXXDUYMBZEHN-IBGZPJMESA-N 456.995 5.030 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 22533395 KDJPVSWOGRDWAK-OAQYLSRUSA-N 458.967 5.245 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1 22708881 MEQKVXZWXDEHLB-YSGRDPCXSA-N 472.994 5.373 0 40 JKAB O=C(CN1CCOCC1)Nc1cccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)c1 23057803 OZUBEXUTKPVMNP-UHFFFAOYSA-N 457.961 5.493 0 40 JKAB COc1ccc(C(C)=O)c(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)c1 23508323 WEBIAXMNJZOOHJ-UHFFFAOYSA-N 481.599 5.256 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4F)CC3)ccc21 24613080 BXDUXDQALQVQDI-UHFFFAOYSA-N 493.604 5.134 0 40 JKAB C[C@H](c1nnc(SCc2coc(-c3ccc(F)cc3)n2)n1-c1ccc(F)cc1)N1CCCCC1 24797152 RUNXYPCRLHCQFQ-QGZVFWFLSA-N 481.572 6.040 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccccc1C 26464901 ASORHRWVZFHESM-UCQKPKSFSA-N 476.985 5.396 0 40 JKAB COC(=O)c1ccc(-n2cc(-c3ccccc3)nc2SCC(=O)c2ccc(Cl)cc2)cc1 26506442 DNFDSWNSDZWLDR-UHFFFAOYSA-N 462.958 5.954 0 40 JKAB CCOc1ccccc1[C@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)/C=C/c1ccc(OC)c(OC)c1 26772182 PWBHLTXQQFXZOH-UOZNVVMVSA-N 465.590 5.011 0 40 JKAB biogenic O=C(c1ccccc1Cl)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 27664078 AUDRSMRCTVLBOH-QGZVFWFLSA-N 464.370 5.083 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)N3CC[C@H](C)Sc4ccccc43)o2)c1 27756177 CIAUPKZSBYJCRN-KRWDZBQOSA-N 455.605 5.275 0 40 JKAB COc1cc(CN(C(=O)c2oc3cc(C)c(Cl)cc3c2C)c2ccccn2)cc(OC)c1OC 27989957 HMOWEFBFZYYIKR-UHFFFAOYSA-N 480.948 5.971 0 40 JKAB COC(=O)c1c(NC(=O)Cc2csc(-c3ccccc3)n2)sc(C)c1-c1ccc(F)cc1 28540178 OOLQOJINOSPPMQ-UHFFFAOYSA-N 466.559 5.954 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccccc1 30850509 RGGWNSJFPZTBMW-LBNVMWSVSA-N 458.627 5.978 0 40 JKAB Cc1cc(NC(=S)NC(=O)C(Cl)(Cl)Cl)ccc1NC(=O)c1cc2ccccc2o1 32114671 MNTLGYZELFRLLG-UHFFFAOYSA-N 470.765 5.177 0 40 JKAB Cc1nc(-c2cccs2)c(CC(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)s1 32964239 FYQCAFMLEBEUTH-UHFFFAOYSA-N 454.404 5.126 0 40 JKAB CC(C)CNC(=O)c1ccc2c(=O)n(CC(C)C)c3nnc(SCc4cccc(Cl)c4)n3c2c1 32986253 QGSZZRKKZSXEPP-UHFFFAOYSA-N 498.052 5.032 0 40 JKAB CCOc1c(Cl)cc(C(=O)Nc2cccc(Br)c2)cc1OCc1ccccc1 33375036 ZQHMTKHDKJAEKI-UHFFFAOYSA-N 460.755 6.333 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)cnc2c1-c1ccc(OC)cc1 38829753 XLACWRGMSOCAIU-UHFFFAOYSA-N 470.451 5.131 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)Nc3ccc(OC(F)F)c(Cc4ccccc4)c3)o2)cc1 40018094 PBGOJNJFCQYBGQ-MRXNPFEDSA-N 451.473 6.111 0 40 JKAB CCOC(=O)c1nnc2c(-c3cccc(Cl)c3)c(COC)nn2c1CSc1ccc(C)cc1 40385237 BGEVNVBIYBEPBV-UHFFFAOYSA-N 482.993 5.369 0 40 JKAB CCCCC1CCC(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)c2C)CC1 41089641 IIPAJWATXUANFQ-UHFFFAOYSA-N 479.577 5.196 0 40 JKAB CCCCc1ccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(OC)cc2)cc1 44166399 SBJQBAMONDTPQF-UHFFFAOYSA-N 458.605 5.177 0 40 JKAB Cc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c(C)c1 44841270 YYRFJVNLOCCFRV-ZWKOTPCHSA-N 483.461 5.029 0 40 JKAB CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(-c2ccccc2)o1 48325341 HOYLKPWGOOUEMU-UHFFFAOYSA-N 459.321 5.714 0 40 JKAB CCOc1cc(C(=O)NC[C@H]2CCN(c3cc(Cl)ccc3C)C2)ccc1OCc1cccnc1 58264889 BWYINBZHBKEXKV-HXUWFJFHSA-N 480.008 5.277 0 40 JKAB O=C(Nc1ccccn1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(Cl)cc1F 67295115 ILDDGZXVTSBGRP-QLYXXIJNSA-N 472.701 5.868 0 40 JKAB CSc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@H](c3cccc4nccnc34)C2)cc1 72314549 BWUCDBORRPLOTC-VWLOTQADSA-N 483.666 5.620 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1C(=O)c1ccc(C(=O)c2c(C)cc(C(C)(C)C)cc2C)cc1 95921737 ZYQCVAMXNWGWKL-UHFFFAOYSA-N 454.654 7.977 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1 100394587 VOLFQKQFFHZKNC-GKVQRAMASA-N 458.945 5.666 0 40 JKAB CC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@H]12 100584081 VVWYNQNQPZKURA-XGFDYLOESA-N 477.560 5.411 0 40 JKAB COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(C)=O)cc(OC)c1OC(C)=O 102715149 XZJDZBXRIJKANB-RUZDIDTESA-N 478.545 5.442 0 40 JKAB O=C(O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)C1C[C@@H]2CCC[C@@H](C1)C2=O 103137789 JGCBXYBZVQYVKP-HOIFWPIMSA-N 459.464 5.324 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O 215211814 KOFHXLXPLHQOHZ-LSHDLFTRSA-N 467.930 5.857 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 222688282 WTOFYFRWPKQGPH-QFIPXVFZSA-N 465.421 5.321 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 223194313 ZMXMJPBLOCSPHM-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 223313068 XAUWYNQHLSRCLB-IBVKSMDESA-N 497.466 6.091 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223379611 ICRWMYJRLZGBRP-LOSJGSFVSA-N 457.624 6.307 0 40 JKAB O=C(NCc1cccnc1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223423132 HGLIPIFWAPDSMG-MUUNZHRXSA-N 483.999 5.364 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1 223438506 LJARZXXBGDLMIS-MHZLTWQESA-N 476.592 5.069 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 223638668 CNBNBTJANGQFIB-AREMUKBSSA-N 450.667 5.949 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nnc(SCc4ccccc4)s3)cc2)cc1 223654440 HXQXKEODEMOSKG-UHFFFAOYSA-N 496.639 5.192 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223773299 KRZGEPBPYWZEKR-FTJBHMTQSA-N 454.599 5.675 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 223852379 GSFGYGIXXIYBSL-OAQYLSRUSA-N 485.839 5.749 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)ccc1Cl 223909178 AGCVDDKWLVVBPG-UIOOFZCWSA-N 488.060 6.077 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c5c(cccc35)CC4)ccc2Cl)cc1 223962264 NYXITQVNZNFOEB-UHFFFAOYSA-N 476.985 5.953 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1ccc(N2CCCc3ccccc32)nc1 223989209 GEACGWGBXZAKEZ-UHFFFAOYSA-N 477.077 6.618 0 40 JKAB Cc1c(Br)cnc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)c1Cl 224006481 YEYXIYHEZWHZSQ-UHFFFAOYSA-N 470.839 6.134 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1Cl 224049205 XOWYHOGKMWFZJD-RPBOFIJWSA-N 499.080 5.937 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 224054377 QFWYHAITHQDGBA-MRXNPFEDSA-N 451.007 5.044 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1c1ccccc1 224176380 RXSIJXZCFKYPER-DHIUTWEWSA-N 475.415 5.812 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 224182834 XEGDQJWOEPOXDQ-MHZLTWQESA-N 477.048 5.747 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1cc(C)cc(C)c1C 224278550 JNJHGOWRMRMHOR-UHFFFAOYSA-N 477.910 7.124 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)c1 224310998 AJDDLJTVMWLKDR-JWQCQUIFSA-N 492.570 6.685 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1ccccc1 224365489 BJVFLSMOIGSIDY-FQLXRVMXSA-N 480.681 6.849 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224387587 SKJDWVFCUDDUDC-RRPNLBNLSA-N 497.620 6.429 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 224491384 XXASQOWLLHAYMF-JOCHJYFZSA-N 479.473 5.952 0 40 JKAB Cc1cc(C)c2c(c1)N(CC(=O)Nc1ccc3c(c1)oc1ccccc13)S(=O)(=O)c1ccccc1-2 224558987 CRDXYPXVFRPDNY-UHFFFAOYSA-N 482.561 6.017 0 40 JKAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2)cc1 224632357 MHCGTHIIBRTFFR-UIOOFZCWSA-N 470.598 5.499 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 224704400 ONZXISWNAZECMO-OAQYLSRUSA-N 467.462 5.665 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224725594 YVEHRYCLLZVXAJ-FQEVSTJZSA-N 456.627 5.234 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 224809710 BHEXOOPBMSSUMI-KRWDZBQOSA-N 469.022 5.392 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)c1 224846694 NSGNEJJQDADJEC-IZZNHLLZSA-N 470.598 5.375 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 224877038 DXSABFDZOCABFG-MRXNPFEDSA-N 497.850 5.892 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 224879503 RZGBGWLQADJCTN-HSZRJFAPSA-N 477.070 5.161 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224899046 MJRXEQJELGSPPI-LJQANCHMSA-N 489.487 6.355 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 224903250 JTYWCBTYTAPSPZ-INIZCTEOSA-N 481.851 6.056 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 224943154 REBFBQGSPIFPKE-LJQANCHMSA-N 487.021 5.038 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 225178389 VRENAMZZXDHSHQ-RUZDIDTESA-N 471.041 5.592 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(CC)cc1 225303107 NXWCSTHLYWAMSL-HSZRJFAPSA-N 463.449 5.822 0 40 JKAB C[C@@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccc(C(C)(C)C)cc1 225407382 SSAMDJFUGLISDQ-HXUWFJFHSA-N 472.698 7.560 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 225541594 UWDGEVXPCTVXGT-HHHXNRCGSA-N 472.629 5.057 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1 225575423 GPPNICQBFBBHBG-WMZHIEFXSA-N 489.454 5.167 0 40 JKAB COc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1 225662120 HGKDXJYJCFUBGM-QFIPXVFZSA-N 458.602 5.159 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225740064 ZTUWJXZTZFCGKX-LJAQVGFWSA-N 486.656 5.566 0 40 JKAB Cc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225989007 CWZOVOJWCURNET-UHFFFAOYSA-N 485.082 5.568 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1 226079046 OEPPHWVGEUKBCS-UHFFFAOYSA-N 479.440 5.028 0 40 JKAB O=C(O)c1cc(Cl)cc2c1N[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21 247420722 RDFIXTNXKOUBJW-ROYFCWJXSA-N 489.843 7.372 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cc(-c4ccc(F)cc4)no3)o2)c1 257221776 DQLMBYQSVMTWRN-QHCPKHFHSA-N 461.493 5.436 0 40 JKAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257223648 DYIFONVJDROLCL-SFHVURJKSA-N 462.550 5.251 0 40 JKAB Cc1cc(C)nc(NCCCC(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)n1 257224561 FCHPRNCCHYNINA-NRFANRHFSA-N 486.542 5.448 0 40 JKAB Cc1nccn1Cc1ccccc1C(=O)N1CCC2(CC1)CO[C@@H](Cc1ccccc1Cl)C2 257225410 FGBXACRTSJBHKY-QHCPKHFHSA-N 464.009 5.147 0 40 JKAB Cc1nccn1Cc1cccc(C(=O)N2CCC[C@H](c3cccc(-c4ccccc4F)n3)C2)c1 257227565 FPYBJISBAWGINL-QHCPKHFHSA-N 454.549 5.461 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1 257267332 MGVBAJURKPDQRB-QHCPKHFHSA-N 470.544 5.284 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccc3cnccc3c1)C2)C1(Cc2ccc(F)cc2)CCOCC1 257332843 XYYKNBKJJZGOLP-NSOVKSMOSA-N 472.604 5.726 0 40 JKAB Cc1cccc(C2(C(=O)Nc3ccc(OCCCN4CCCC[C@H]4C)cc3)CCOCC2)c1 260812487 CWDNGGFPYGHBKZ-HSZRJFAPSA-N 450.623 5.325 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1NC(=O)c1ccc(Cl)cc1 408555827 GTJNOXBQQANAEP-UHFFFAOYSA-N 479.385 5.754 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1NC(=O)c1cccc(Cl)c1 408556576 IPYKXOCOORDUPL-UHFFFAOYSA-N 499.803 6.099 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NC(c1ccccc1)c1ccccc1 408604587 HEZMQCGVGIHVSG-UHFFFAOYSA-N 491.012 5.441 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(OC)cc3)cc2)cc1 408645428 KPYCFYCAJKTLGE-UHFFFAOYSA-N 490.556 5.341 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)cc1Cl 408650208 ZWQONNYHBPYOTE-NRFANRHFSA-N 470.956 6.586 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)O[C@@H](C)C(=O)c4ccc(C)cc4)CC3=O)cc2)cc1 408658079 USNSUGUJFPPGOP-UNMCSNQZSA-N 457.526 5.263 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccccc3Cl)nc2-c2ccc(Cl)cc2)cc1Cl 408699347 SWSJYXCWVHXIFU-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccccc3Cl)nc2-c2ccc(Br)cc2)cc1 408700160 ZDLUMXRCBTZTOJ-UHFFFAOYSA-N 497.780 6.001 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 408701462 YHXISMJVEYKXLU-UHFFFAOYSA-N 485.433 5.165 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccccc1-c1ccccc1 408765161 KKHSIVCBYIPSJQ-NFLLHDQJSA-N 479.579 6.777 0 40 JKAB O=C1S/C(=C\c2cc(Br)ccc2OCc2cccc(F)c2)C(=O)N1c1ccccc1 408818290 XJSYSSNKOXCIGW-BKUYFWCQSA-N 484.346 6.408 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CSc2ccc(Cl)cc2)cc1 408907818 SOGQEUZAAIDADH-UHFFFAOYSA-N 496.912 7.602 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)c(Cl)c1 408926427 SZBJHBLYQGOWNN-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1 409012015 HCQUNOBXLPMWCI-GFCCVEGCSA-N 452.363 5.810 0 40 JKAB O=C1/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)NC(=S)N1C1CCCCC1 409077359 FEHKYXKGGADOAG-NDENLUEZSA-N 461.414 5.963 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1CC 409105907 JVVCGWYRVWKSAS-UHFFFAOYSA-N 473.440 5.253 0 40 JKAB COc1ccc(NCc2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)cc1 409113271 HJNROFYLQMEIEA-UHFFFAOYSA-N 495.186 6.550 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccc(Cl)cc3)C2=O)cc1 409154316 NLQCVHDTQOHYAB-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Br)c3)o2)cc1 409157890 WCNUSODLRXCXIU-UHFFFAOYSA-N 496.814 5.919 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)N[C@H](C)c1ccccc1 409169154 PELMIORJGWTJIJ-LJQANCHMSA-N 452.624 5.278 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)c1 409357122 IZVSZWRLFGNPCM-MFKUBSTISA-N 486.593 5.866 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O)c1ccc(Cl)cc1 409363112 TUVUBUIOUDVBHL-RGVLZGJSSA-N 491.874 6.538 0 40 JKAB CCc1ccc2c(c1)Cc1cccc(c1)CN(Cc1cnc3ccccc3c1)CCOCCO2 643563640 HYZJLLUZNZDHFF-UHFFFAOYSA-N 452.598 5.799 0 40 JKAB CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1 1250228389 OEDSFMUSNZDJFD-UHFFFAOYSA-N 491.563 5.059 0 40 JKAB FC(F)(F)c1cc(OCOc2ccc(Br)c(C(F)(F)F)c2)ccc1Br 2362803850 SZJSQOBKWUAWJR-UHFFFAOYSA-N 494.023 6.665 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 659014 FIXSUMJBYYTPTI-UHFFFAOYSA-N 466.320 6.962 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)CC1 738567 HPZNMHOHNUJBCU-UHFFFAOYSA-N 468.384 5.517 0 40 JKAB Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)NCc3ccccc3)n2Cc2ccccc2)cc1 899513 CBYQAOKZRPVWCI-NRFANRHFSA-N 472.614 5.011 0 40 JKAB CCC(=O)Nc1cc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)ccc1C 928714 BXIUCHFCFBQBGA-UHFFFAOYSA-N 483.597 5.593 0 40 JKAB COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1 1221492 WCSHEJUBKXSNKP-UHFFFAOYSA-N 478.549 5.033 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cc1cccs1 1331727 RYPXTZGZPHEGAP-RUZDIDTESA-N 462.546 5.109 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl 1371578 NVNRXEXUWBUUED-NRFANRHFSA-N 467.013 5.317 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccccc3Cl)ccc2c1=O 1780034 MCFJDHWKGADSIB-UHFFFAOYSA-N 474.818 6.360 0 40 JKAB biogenic O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1ccc(F)cc1 2062318 VJRZSPJHZLGUSP-UHFFFAOYSA-N 461.290 6.802 0 40 JKAB COc1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1OCc1ccc(Cl)cc1 2065568 OZOCFCFFKUEPKV-UHFFFAOYSA-N 470.274 6.852 0 40 JKAB CC(C)c1ccc(-n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 2198649 UZTWAKVRIDSXIU-HXUWFJFHSA-N 477.612 6.030 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2cccc(C)c2)S1 2203044 GYBKROFDZLJQTF-HSZRJFAPSA-N 453.589 5.110 0 40 JKAB O=C(CSc1nc2c(c(=O)n1C1CCCC1)C1(CCCCC1)Cc1ccccc1-2)c1ccccc1 2254672 IVAAAXKTWUFCLZ-UHFFFAOYSA-N 484.665 6.758 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Cl)c(Cl)c1)N(CCCOC(C)C)C3=O 2432996 OBMNHDCCMOKUCP-QFIPXVFZSA-N 474.384 6.077 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccc(C(C)(C)C)cc1 2452094 MZNLJVIJUXURHN-UHFFFAOYSA-N 459.015 5.655 0 40 JKAB O=C1CN(C(=O)c2cc(Cl)ccc2Cl)[C@H](c2ccccc2)c2cc(Br)ccc2N1 2724410 MWNLZDKWLYXMGW-OAQYLSRUSA-N 490.184 5.940 0 40 JKAB CCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc(OC)c2)c2ccccc2)C[C@@H]1C 3043600 ZXEGFJPLCRXGGD-KDYSTLNUSA-N 456.586 6.399 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)c1ccccc1 3224078 SUEPDIPSFQCSTM-NDEPHWFRSA-N 480.564 6.049 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)nn4c2C(=S)Nc2ccccc2C)CCCC3)cc1 3227393 JYPDXKIPFVCZIZ-UHFFFAOYSA-N 476.649 7.211 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(C)cc1 3240908 DJZYBIHINQRXLN-UHFFFAOYSA-N 474.586 5.381 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1cccnc1 3259699 CWCXLVZLJSXNFS-IBGZPJMESA-N 469.614 5.523 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1 3263018 ORVORJAPJOKULA-UHFFFAOYSA-N 485.967 5.982 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c(C)n1Cc1ccco1 3294923 LRTVLFRVNRGZIR-UHFFFAOYSA-N 470.550 6.063 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1C 3303118 HXMCPQGRGHIIKF-UHFFFAOYSA-N 457.770 5.182 0 40 JKAB COc1ccc(OCCSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)cc1 3303586 LITMRMHFWWLFRP-UHFFFAOYSA-N 476.989 6.249 0 40 JKAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1 3388718 KBEQBCJWYMHGKI-JOCHJYFZSA-N 481.902 5.062 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccccc2Cl)c2ccc3oc(=O)sc3c2)cc1C 3654143 ITJXCRAQGGQJSD-UHFFFAOYSA-N 487.986 5.469 0 40 JKAB Cc1ccc(O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]3CC[C@@]3(C)[C@@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1 4281029 SBTHHXGXXIXSNQ-HGMVGTBHSA-N 476.789 9.784 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(OC)c(OC)c1 6481701 QTGSWHSAYZDZHS-UHFFFAOYSA-N 460.987 5.147 0 40 JKAB Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 8426507 WJALSXFDXRPTFX-UHFFFAOYSA-N 489.522 7.484 0 40 JKAB C[C@]1(c2ccc(Br)cc2)Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 8431618 DJNWCBDEWZCGRT-JTHBVZDNSA-N 498.218 6.628 0 40 JKAB Cc1ccccc1Nc1nnc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)s1 8687714 JWROGOCGIMAHRM-UHFFFAOYSA-N 459.906 5.388 0 40 JKAB CC[C@H](C)c1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 8738770 JKIJBAFKYBQMNK-LBPRGKRZSA-N 451.379 6.581 0 40 JKAB Cc1ccc(OCCCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 8755821 LXFUVZCSMVLUOT-NRFANRHFSA-N 474.004 6.378 0 40 JKAB Cc1cc(Oc2coc3cc(OC[C@H](O)CN4CCC[C@H](C)C4)ccc3c2=O)cc(C)c1Cl 8763878 BDGUKDLRNQCGNZ-QFBILLFUSA-N 471.981 5.327 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3C)CC2=O)c(C)c1 8828237 XAFBCSWJJHYNTB-HSZRJFAPSA-N 453.586 5.951 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 8832232 KJHCITGRCDWNTM-UHFFFAOYSA-N 470.960 6.332 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)ccc3O)oc2c1 8835176 XUJDWMPZTRAHQO-UHFFFAOYSA-N 493.588 6.154 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccccc1N1CCCC1 8835790 HXYQFGXSFBLBLA-FMIVXFBMSA-N 486.424 6.380 0 40 JKAB CCOc1cc(CN(C(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)C2CC2)ccc1OC(F)F 8879341 RVDCQVRZKCFNLD-QFIPXVFZSA-N 494.966 5.286 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@H](C)Oc3ccc(F)cc3)o2)c(C)n1Cc1cccs1 8965926 NGQRKBXSMWSXRA-INIZCTEOSA-N 471.579 5.852 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1C 9064973 HCNDSMOXPICKAR-UHFFFAOYSA-N 468.538 5.487 0 40 JKAB Cc1cc(N2CCCC2)ccc1NC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl 9125180 DAIRJXQXXMEYEZ-UHFFFAOYSA-N 498.048 5.322 0 40 JKAB COc1ccc(NC(=O)CN(C)C(=O)Cc2csc(-c3cccc(Oc4ccccc4)c3)n2)cc1 9165771 SYYAUYUMXLSOTF-UHFFFAOYSA-N 487.581 5.251 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)o1 9167985 FDHIBKRMCYXNBX-QGZVFWFLSA-N 461.603 5.935 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2F)C(=O)N1Cc1c(Cl)cccc1Cl 9232769 VUEIWEUBSPSLAI-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB O=C(Nc1ccccc1F)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238079 GMXJDPYXFKNBCP-WOJBJXKFSA-N 465.941 5.135 0 40 JKAB CCOc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccc(Cl)cc2)C1=O 9295713 MOERWHPQZBGOMZ-YVLHZVERSA-N 452.757 5.738 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 9309316 PMPNCMLBTQYNPH-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)cc1OC 9345752 SJYDGDNRKYZGGX-LOSJGSFVSA-N 472.932 5.161 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(F)cc2)n(C)c2ccccc12 9355559 IOGOJCBCDWQWDH-PRAQEBQASA-N 460.552 7.291 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2sc3sccc3c2Cl)c1 9367437 DBPXMJSCKRMICC-UHFFFAOYSA-N 495.003 5.384 0 40 JKAB O=C(CSc1cn(Cc2ccc(Br)cc2)c2ccccc12)NCc1ccco1 9391722 QDJSPQWQZKQSTH-UHFFFAOYSA-N 455.377 5.454 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(CCc4ccccc4)n3-c3ccc(OC)cc3)n2)cc1 9409434 WWFTUCIPWJHNPA-UHFFFAOYSA-N 499.596 5.412 0 40 JKAB O=C(CSc1ccccc1C(=O)NCc1ccc(-c2ccc(Cl)cc2)o1)NCc1ccco1 9466093 GGHAAZGGKADCJS-UHFFFAOYSA-N 480.973 5.532 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)o2)cc1 9469376 AGQIHPTVGVWXDW-VGOFRKELSA-N 450.608 5.257 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)Nc2cc3oc4ccccc4c3cc2OC)c1 9613518 YPLMIYIIIKFUPM-UHFFFAOYSA-N 497.642 5.742 0 40 JKAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cccc(Cl)c3Cl)n(C3CCCC3)c12 9662445 VPYKYNCMFDEMTI-UHFFFAOYSA-N 455.345 5.024 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1cccc(Cl)c1Cl 9667859 JMEJJQDUEJYVOJ-QFKVYABISA-N 499.191 5.897 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(C)cc2)cc1 9679396 ICYFZEVGWSNZGY-HHHXNRCGSA-N 481.552 5.710 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1c2ccccc2Sc2ccccc21 9729920 ZLQSQJMCQDSJBX-UHFFFAOYSA-N 476.652 6.187 0 40 JKAB Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2)c2nc(C)c(-c3ccccc3)s2)n1 9762198 MTPCBTPPCYQUDJ-UHFFFAOYSA-N 460.628 5.851 0 40 JKAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2cccs2)N3)C1 9781245 CIQCHBQMFZXTHL-COESMTMPSA-N 452.546 5.646 0 40 JKAB COc1cc(Br)c(CSc2nnc(-c3ccccc3F)n2C2CC2)cc1OC 9798533 PPQZXRTUMUQONS-UHFFFAOYSA-N 464.360 5.491 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1)Nc1ccccc1Cl 9834204 XYFWKOQVTJUJSA-UHFFFAOYSA-N 461.930 5.516 0 40 JKAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)N3c4ccccc4C[C@@H]3C)n2Cc2ccco2)c1 9864359 BMICXGXWVHJZLW-ROUUACIJSA-N 474.586 5.053 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)cc1 9940487 SYZGINVLZGNEAI-UHFFFAOYSA-N 484.002 5.093 0 40 JKAB C[C@H](Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(=O)NCCC1=CCCCC1 9953079 BOYYRNIKZMTZOX-PMACEKPBSA-N 485.673 5.441 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 10332950 LIIKUOXNMCPJJT-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB O=C(CSC(=S)N1CCCCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 12285038 YFKTZOHZYRBLHK-UHFFFAOYSA-N 453.658 5.920 0 40 JKAB Oc1cc2c(cc1Cl)[C@H](c1ccccc1)[C@H]1CCC[C@@H]3[C@H](c4ccccc4)NC(=S)N[C@@]13O2 12376199 OJVFCCKMQFSLLN-UKZSDDMASA-N 477.029 5.902 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2OC)C(=O)c2ccco2)c1 12479114 ODOXLBUJASOFGH-SANMLTNESA-N 476.573 5.129 0 40 JKAB Cc1ccc(-c2nc(S[C@H](C)C(=O)N3c4ccccc4C[C@H]3C)[nH]c2-c2ccc(C)cc2)cc1 12531391 AHJUIFQDXGIUOF-NHCUHLMSSA-N 467.638 6.819 0 40 JKAB CN1/C(=C2\C=NN(C)[P@]2(=Nc2cccc([N+](=O)[O-])c2)N2CCOCC2)C(C)(C)c2ccccc21 12558690 VPPXDKYTLISBFF-VEJILBAHSA-N 480.509 5.160 0 40 JKAB COCc1c(C(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)N2CCCCC2)oc2ccccc12 12678311 BIDPCMRQJUSUHU-UHFFFAOYSA-N 488.609 6.495 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3c4ccccc4NC(=O)C34CCCC4)c2n1 12700869 RQDFASJDKMXEII-UHFFFAOYSA-N 470.356 5.527 0 40 JKAB CC(=O)Nc1ccc(NCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cc1Cl 12768370 QRASZUDXVNOTMD-NRFANRHFSA-N 471.344 5.335 0 40 JKAB C[C@@H](OC(=O)c1cccnc1S[C@H](C)c1nc(C(C)(C)C)no1)c1nc(C(C)(C)C)no1 12775433 ZYZZHVAYOYZNLI-CHWSQXEVSA-N 459.572 5.214 0 40 JKAB CC(=O)NCCCc1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 12782623 ZNVXCGHXOAIVJA-UHFFFAOYSA-N 497.064 5.757 0 40 JKAB CCc1nn2c(=O)cc(CSc3ncc(-c4ccc(C)cc4)n3-c3ccccc3F)nc2s1 12793464 XVWQQVKVUUFHGK-UHFFFAOYSA-N 477.590 5.306 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1csc(-c2ccc(Cl)cc2)n1 12799342 OWYIVMMHZXIDAS-UHFFFAOYSA-N 454.766 5.481 0 40 JKAB CCc1nc(COC(=O)c2ccccc2OCC(=O)Nc2ccc(SC(F)F)cc2)cs1 12878126 GYSGATCPSYJHGC-UHFFFAOYSA-N 478.542 5.395 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1nc2ccccc2c(=O)[nH]1 13021032 LJVNIDMSTLSBNN-CQSZACIVSA-N 463.950 5.330 0 40 JKAB CC[C@H](C)c1ccc(N2C(=S)N[C@@H](c3cccc(OC)c3OC)C(C(=O)N(CC)CC)=C2C)cc1 13040992 CZAUPNRAXKVTJQ-BVZFJXPGSA-N 495.689 5.796 0 40 JKAB Cc1ccc(CN(C)Cn2nc(-c3ccncc3)n(-c3cccc(Cl)c3C)c2=S)cc1 13070132 FDIIGIOFXKVPEY-UHFFFAOYSA-N 450.011 5.825 0 40 JKAB O=C(NC1CC1)[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1)c1ccccc1 13112766 ONYZNMMTAGHGHP-OAQYLSRUSA-N 499.423 6.005 0 40 JKAB CC(=O)N(c1nc(CSc2nc(C)nc3sc(C)c(C)c23)cs1)c1ccccc1F 13114600 DSEQXWNLSKESCD-UHFFFAOYSA-N 458.609 6.189 0 40 JKAB Cc1ccc(CN(C(=O)c2cnsn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c(C)c1 13494360 HQEXWFLZROOEIU-XMMPIXPASA-N 480.609 5.127 0 40 JKAB C[C@@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1 13649494 VUNXMUIREARSPA-HXUWFJFHSA-N 464.631 5.441 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 13770610 INDXUKLVDYYLNI-DNQXCXABSA-N 471.536 5.143 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cc4cc(C)ccc4o/c3=N\c3ccc(C)c(O)c3)sc2c1 13940121 HIOPCPCPZVKFNY-SGEDCAFJSA-N 485.565 6.248 0 40 JKAB COc1ccccc1-c1nc(-c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)cs1 14232683 OUVKQSOEPQQPFG-UHFFFAOYSA-N 470.598 5.691 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1cc(Br)ccc1Cl 14270327 MHRFONVUWRHLFB-UHFFFAOYSA-N 454.560 5.242 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3)cc2)cc1Cl 14396182 ZJCNNYADSBOROX-UHFFFAOYSA-N 458.967 5.247 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(C)cc1 15013646 WAZFFSNUSZCDOV-OEAKJJBVSA-N 460.505 5.205 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(C)cc1 15783721 KYFLENXYRRYDKR-XZOQPEGZSA-N 468.582 5.477 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCC(=O)N3c4ccccc4C[C@H]3C)cc12 16035776 SBPKXFRCCNMNCZ-OAHLLOKOSA-N 479.989 5.243 0 40 JKAB CO[C@@H]1O[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](C)[C@@H]1OCc1ccccc1 16040796 OPEOVGGUTHNBNI-BESSAKRQSA-N 494.631 6.936 0 40 JKAB biogenic Cc1cc2sc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)nc2cc1Cl 16284302 YZNAUGQJUVJPPJ-UHFFFAOYSA-N 496.828 6.952 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 16293404 MTIJBGYFEIGIGZ-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB O=C(NCc1ccc(CNC(=O)c2cc(Cl)cc(Cl)c2)cc1)c1cc(Cl)cc(Cl)c1 16401522 CAMBYKQREFVUQT-UHFFFAOYSA-N 482.194 6.160 0 40 JKAB CCCCOc1cccc(C(=O)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c1 16639357 HPRCCCLANHZZME-UHFFFAOYSA-N 450.542 6.313 0 40 JKAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1 16741821 FOPWEIPTAZIHLB-QHCPKHFHSA-N 473.912 5.287 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)cc1OC 16753375 UKJILDUQUFXINE-RUZDIDTESA-N 479.573 5.341 0 40 JKAB CCc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC(C)C)cc5)oc4C)ccn3n2)cc1 16840083 DGWRVRHROAKBJY-UHFFFAOYSA-N 468.557 5.524 0 40 JKAB COc1ccc(OCCCCn2c([C@H]3CC(=O)N(c4cccc(OC)c4)C3)nc3ccccc32)cc1 16902484 XMUWFSVDPBALAN-NRFANRHFSA-N 485.584 5.433 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3c(C)cccc3C)CC2=O)cc1 16902500 ITGWDLCFLDVHKG-NRFANRHFSA-N 455.558 5.261 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(SC)cc1 19820134 IHZMFACMOARGNC-DNQXCXABSA-N 471.582 5.074 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Br)c(Cl)c3)cc2)cc1 19856556 BSIWDWYXNPLPGQ-UHFFFAOYSA-N 493.810 5.488 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 19856635 FKPGDFMRQOEJOL-UHFFFAOYSA-N 477.413 5.951 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 20011931 GFSAQGNIAHTSMH-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB Cc1ccc(C2=NC3(CCCC3)N=C2SCC(=O)Nc2ccc(Br)cc2)cc1 20152202 VNUIIADEYXOSRT-UHFFFAOYSA-N 456.409 5.601 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)c1 20411366 HNWZZMJDGPPXMJ-UHFFFAOYSA-N 459.571 6.144 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3cccc(Cl)c3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448527 KJQMQYMKWZFHIU-CQSZACIVSA-N 461.370 5.386 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20493393 XTVKIURIJACBMX-UHFFFAOYSA-N 492.984 5.972 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)CC23CC4CC(CC(C4)C2)C3)CC1 21576816 XNVIRJFJDNZERX-UHFFFAOYSA-N 458.046 5.334 0 40 JKAB COc1ccccc1-n1cc(-c2ccccc2)c2c(N3CCN(c4ccccc4)CC3)ncnc21 21798226 DIYCDQZOPARVRS-UHFFFAOYSA-N 461.569 5.423 0 40 JKAB Cc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1 22740265 NKXJHTBATRKXST-ACCUITESSA-N 482.971 6.911 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@H]1CCCO1)c1nc2c(C)ccc(C)c2s1 22889808 ODRKAOOAVPAHOK-QGZVFWFLSA-N 482.005 6.356 0 40 JKAB COc1ccc(N(Cc2ccc(C(C)C)cc2)C(=O)C2CCN(C(=O)c3ccco3)CC2)cc1 26768818 VCEUXJVRWQQUMV-UHFFFAOYSA-N 460.574 5.497 0 40 JKAB CCOc1ccc(N[C@@H](c2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 26770768 NZWRAGLGWKQGHF-SANMLTNESA-N 456.611 7.217 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3cccs3)c(NC(=O)c3ccc(Cl)cc3)s2)cc1 27015829 BEAMNFNNABFMSA-UHFFFAOYSA-N 469.975 6.038 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)cc1Cl 27562464 RXOOIRMXTRIUQO-LAUBAEHRSA-N 451.950 6.503 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3s2)c1 33018932 ARIKXMWGSUDGQC-UHFFFAOYSA-N 483.018 6.633 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCc1cc(=O)c2c(C)ccc(C)c2[nH]1 33067692 USCDHZFOQDHAHV-UHFFFAOYSA-N 454.983 5.281 0 40 JKAB CCOc1ccc(-c2ccc(SCc3nc(-c4ccccc4Br)no3)nn2)cc1 33262489 SELVMYOESXUXFE-UHFFFAOYSA-N 469.364 5.647 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1sc2cc(Cl)ccc2c1Cl 33652015 WOGBBIKTVBZMBW-UHFFFAOYSA-N 473.768 7.922 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@]3(c3ccccc3)C2=O)cc1 34850655 IHIZPTOMMUMKHH-VWYPKUQYSA-N 460.533 5.368 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)n2)cc1Br 34967303 IFIPQSGTYHZXHN-UHFFFAOYSA-N 489.778 6.747 0 40 JKAB COc1ccc2nc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)sc2c1 35167863 INDRRCYAIZFNOM-UHFFFAOYSA-N 468.412 5.953 0 40 JKAB CC(=O)N[C@@H]1C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]2[C@@]2(C)CC[C@H](O)C[C@]12O 36020356 QJDGDXJCCNLPSN-XEALOFGLSA-N 461.731 5.698 0 40 JKAB biogenic,in-vitro Cc1oc(-c2ccccc2)nc1CSc1nccn2nc(-c3ccc(Br)cc3)cc12 38486454 ODOHROPZGVJJIL-UHFFFAOYSA-N 477.387 6.415 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)C1CCN(Cc2ccc(Cl)cc2)CC1 39762173 SDAGCMGJXZOKKJ-UHFFFAOYSA-N 471.881 5.908 0 40 JKAB Cc1oncc1C(=O)Nc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c(C(F)(F)F)c1 40155188 CYWHINMORMKTKN-UHFFFAOYSA-N 494.278 5.362 0 40 JKAB Cc1cc(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n2nc(C)c(-c3ccccc3)c2n1 54274580 IYVITBMZPCUPKT-UHFFFAOYSA-N 466.416 5.642 0 40 JKAB C[C@H](Sc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)C(=O)Nc1nccs1 59489630 SXIYETPMQNRXGP-NSHDSACASA-N 475.020 5.778 0 40 JKAB Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(Sc4nncn4C)c(Cl)c3)c12 62590095 BSWQOKSGGJCROU-UHFFFAOYSA-N 476.949 5.384 0 40 JKAB Cc1nc(COc2cccc(/C=C/C(=O)N3CCCC[C@H]3c3nc(-c4ccccc4)no3)c2)cs1 62626133 PMZYAJZQKQXLOY-XXFRDUSWSA-N 486.597 5.848 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)nn1-c1ccc(Cl)cc1 64949912 WGDOIRJAJNIICM-UHFFFAOYSA-N 468.822 5.775 0 40 JKAB Cc1ccc(C)c(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccc(C)o3)c2)c1 67206649 MRVAHTLJINLVNN-UHFFFAOYSA-N 459.571 5.296 0 40 JKAB O=C(Nc1ccccn1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(F)c(Cl)c1 67295106 KMRMJDSOPGSCKH-QLYXXIJNSA-N 472.701 5.868 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccccc2-c2ccc(Cn3ccnc3)cc2)cc1)c1ccco1 69443540 OVZVHXDKUPUENK-UHFFFAOYSA-N 462.509 5.696 0 40 JKAB COc1ccc([C@H]2CC(c3cccc(Br)c3)=N[C@H](c3ccc(Cl)cc3)N2)cc1 80324762 KCCCROABWFVQOV-FYYLOGMGSA-N 455.783 6.334 0 40 JKAB Cc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)[C@H](c4ccco4)C3)c(O)nc3ccccc23)cc1 95946195 WQXXJRKVKDILAI-NRFANRHFSA-N 469.497 5.051 0 40 JKAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(C(C)C)cc2)cc1 96116277 HSTTWAJZSLFSHX-OZXSUGGESA-N 455.510 5.457 0 40 JKAB biogenic COC(=O)C[C@@H](c1ccc(OC)c2ccccc12)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96116352 JNOXWRXGIWZDCM-QHCPKHFHSA-N 496.515 5.728 0 40 JKAB biogenic CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2[C@H]1c1cc(C(C)C)c(OC)cc1C 98086316 UPPOXZQRFFZKCW-DEOSSOPVSA-N 464.587 5.088 0 40 JKAB COc1cccc2c1O[C@@]1(C)C[C@H]2N(C(=O)c2ccco2)C(=S)N1c1ccc(Cl)cc1 100033600 HTCCKINEBQLJHJ-HXOBKFHXSA-N 454.935 5.429 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C=C(c1ccccc1)N2 100999508 WMZKKHDIIFIKPR-XAYULXIRSA-N 471.923 5.779 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 103596343 ZOOHUUPZPXNWDA-RUDWLACJSA-N 470.616 7.902 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OC(=O)c1ccc(C)cc1 106698437 AQYJGAYHPZVNFL-IWIPYMOSSA-N 491.540 5.989 0 40 JKAB Cc1ccc(C)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 138882944 NNZOJXIXNQPLDT-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4)cc3)C2=O)cc1 210816306 PVTNFEHZNHJQAB-XQNSMLJCSA-N 458.539 5.427 0 40 JKAB Cc1ccc(C)c(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1 216462914 HMXRMUKCMASCOC-UHFFFAOYSA-N 463.386 5.592 0 40 JKAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1 223233447 FWMTYCCTQSGCEA-QFIPXVFZSA-N 472.629 5.650 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1C(C)C 223293420 OTSKRDVJXGYZMO-OAHLLOKOSA-N 487.449 5.077 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223355584 TYZVHKJOBJLAGK-YADHBBJMSA-N 468.504 5.657 0 40 JKAB CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223433528 BOUBXEISMCJCAO-AREMUKBSSA-N 464.993 5.261 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1 223592363 BHBFJFNYELBWOW-AJTFRIOCSA-N 493.047 5.582 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223640531 JAGAETISSVZBNF-INIZCTEOSA-N 453.435 5.088 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 223992840 HTYIAYPSAVEJPF-IDISGSTGSA-N 493.047 5.446 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCCCC3)cn2)C1 224003647 DGBHJBXVYSYXQU-BGYRXZFFSA-N 471.114 6.406 0 40 JKAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1cccc(Cl)c1 224142885 LTUPHIWOFDTMRC-UHFFFAOYSA-N 450.749 6.164 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccc(C(C)(C)C)cc1 224188246 FKUXOWHSJPNFHY-DHZHZOJOSA-N 498.667 6.043 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224194133 KCVGPJBXOLSGRC-AREMUKBSSA-N 472.629 5.237 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 224210515 LBQAWRLVAWDXIX-UIOOFZCWSA-N 453.615 5.424 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1cccnc1 224456168 JMNKXAAYNCBFPQ-LOSJGSFVSA-N 474.033 5.774 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccccc1Cl 224479013 NLPBRGKJCFYICZ-UHFFFAOYSA-N 484.301 7.242 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 224479392 NUYTVJMGLOGJTG-NRFANRHFSA-N 497.850 5.892 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 224514015 QBONQBJBYLZZJU-QFIPXVFZSA-N 481.851 6.056 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(Cl)cc1 224591129 XLHIJFSFMWUBNK-RUZDIDTESA-N 487.040 5.374 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1 224599155 QTVKZSFACSECJD-BJKOFHAPSA-N 459.596 6.017 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)c(C)c1 224619546 KQTBOXMJVCWSLR-QHCPKHFHSA-N 489.454 5.024 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1cccc2ccccc12 224636210 CALLPOLSZKBDLE-UHFFFAOYSA-N 489.571 7.862 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 224706800 FUXZIVLKKHWRGU-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1COCc1ccccc1 224753838 VSNYGRJTNUJECW-UHFFFAOYSA-N 498.545 5.783 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1-c1cccnc1 224862763 SKWLHJONOCWEDD-DNQXCXABSA-N 476.005 5.420 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224875443 DWDROGOQMKQKQE-AREMUKBSSA-N 495.088 5.905 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1 224881504 SDZHQYDKQVYPIL-LOSJGSFVSA-N 492.000 6.276 0 40 JKAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2CCC(C)CC2)c(Cl)c1 225001542 YZLHSJKDCGBAIL-LOSJGSFVSA-N 480.081 5.970 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 225137818 WCDNDGHTGMHYDL-HOTGVXAUSA-N 485.452 5.698 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 225157317 PHIOZILMANVMMJ-IRXDYDNUSA-N 495.845 5.122 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 225204507 JKOIRWQEVRXBOX-ROUUACIJSA-N 481.489 6.198 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 225280788 IQQJAGVJADGXHY-ROUUACIJSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 225308917 JVMSHKPLLONZQE-OALUTQOASA-N 485.455 6.411 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1NC(C)=O 225317231 CQSXOQSNTPQAEB-LOSJGSFVSA-N 477.634 5.225 0 40 JKAB S=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccc(Br)cc1 225363781 SMOGSUXRURQLIY-UHFFFAOYSA-N 450.254 5.976 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1 225581731 VVBAFODNXHAEDT-UHFFFAOYSA-N 456.369 6.259 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225718208 PPHPTJKWJZZNOE-NRFANRHFSA-N 467.462 5.559 0 40 JKAB CCOc1ccc(C(=O)c2sc3nc(C(F)(F)F)c4c(c3c2N)CCCC4)cc1Cl 257173447 NSSLRZYSVFCBJH-UHFFFAOYSA-N 454.901 6.059 0 40 JKAB O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257267838 MIYLZVKUNVPUCS-KRWDZBQOSA-N 465.912 5.733 0 40 JKAB O=C(N1CCC[C@@H](Cc2ccc3ccncc3c2)CC1)C1(Cc2ccc(F)cc2)CCOCC1 257289711 PZWDAXZZYOHZBO-JOCHJYFZSA-N 460.593 5.585 0 40 JKAB Cc1c(C)n(CCC(=O)NCc2ccc([C@H]3CCCN3C3CCCCC3)nc2)c2ccccc12 257297343 RGVXWDGQJOIUBS-MUUNZHRXSA-N 458.650 5.829 0 40 JKAB CCCOc1cccc(-c2cc(-c3ccc(C(=O)O)cc3OCCC)nn2CCc2ccccc2)c1 257311441 UJLVLUDJKHKSDD-UHFFFAOYSA-N 484.596 6.736 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(O)c2)cc(Br)c1OCc1ccc(C)cc1 408551086 AXXBAYHHOXICAA-UHFFFAOYSA-N 456.336 5.693 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1NC(=O)c1cccc(Cl)c1 408559739 YHMVVRVZTRYZFG-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1c(Cl)cccc1Cl 408574112 CFDMWIQSBQDDMC-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB CC(C)OC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)cc1 408620497 JRMQXBUDRHFHFE-NSIYGSDQSA-N 489.571 5.675 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1cccc2ccccc12)Sc1nc2ccccc2o1 408634155 PTIOMOZRQCTQME-XYGWBWBKSA-N 453.519 6.778 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)c1ccc(F)cc1 408639747 YMIKLLZRMSRLLC-NRFANRHFSA-N 483.495 5.550 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1cc(Cl)ccc1Cl 408664570 CINWUUZECPTVCJ-UHFFFAOYSA-N 485.754 6.658 0 40 JKAB Oc1c(Br)cc(Br)cc1-c1nc(O)c2c3c(sc2n1)CCCC3 408735224 OTGORNHNCIXZQS-UHFFFAOYSA-N 456.159 5.173 0 40 JKAB COc1ccc(N(C)C(=O)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 408735961 YUCICQACWMFWHU-UHFFFAOYSA-N 460.537 6.641 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3s2)c(C)c1 408750764 RJUZBJPRORXKFF-ZCVTWQBDSA-N 460.624 5.825 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1C 408910837 LRPIUMHKJNTIRQ-LFYBBSHMSA-N 475.397 6.063 0 40 JKAB Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 408968927 CXQJOGLADMFRDW-UHFFFAOYSA-N 473.381 6.386 0 40 JKAB COc1cccc(NC(=O)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)c1 408977969 GKTUPKUPFYTUHS-UHFFFAOYSA-N 458.568 6.739 0 40 JKAB Cc1sc(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)nc1-c1ccccc1 408979100 LGRZVSVSYZKLSE-FQEVSTJZSA-N 467.591 5.167 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C)cc1C 409057958 NEPHKCURORCRPW-UHFFFAOYSA-N 495.830 5.158 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccccc2)cc1C 409095024 GYPQBJMFNDJUQA-UHFFFAOYSA-N 482.531 6.301 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)cc(Br)c1OCc1cccc(F)c1 409110976 ALNFOANXXNBCEF-UHFFFAOYSA-N 458.371 6.740 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1ccccc1F 409148527 ZFCHTHIXKKIUMC-NLRVBDNBSA-N 491.584 6.473 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1 409171512 CQWUASVMFWHESG-FYJGNVAPSA-N 483.351 6.068 0 40 JKAB O=C(OCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O 409179537 RWYFPBGMOYQYCZ-UHFFFAOYSA-N 494.252 6.170 0 40 JKAB CCCOc1c(I)cc(CNc2ccc(Cl)c(Cl)c2)cc1OC 409196300 VQGPGPPOFJTUOH-UHFFFAOYSA-N 466.146 6.008 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1cc(Cl)c(Cl)cc1Cl 409197099 VUHLPBNAYAERME-UHFFFAOYSA-N 489.852 5.829 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O 409203191 WMZRBVBVOKKQGS-WORIPGKHSA-N 475.566 5.797 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(CCc3ccccc3)C2=O)c1OCc1ccc(Cl)cc1 409216694 OCFMSXXWXMCDLG-XQNSMLJCSA-N 479.985 6.207 0 40 JKAB CC[C@@H](C)Oc1c(Br)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 409236351 FDRBFLIULIXGPN-SKCQWOFPSA-N 473.367 5.036 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2cccc(C)c2)C1=O 409343237 HVWXYRXOVUZAFN-BUVRLJJBSA-N 488.565 5.258 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2C(F)(F)F)cc(I)c1OCC 409367834 HWVGROOISRAEBE-UHFFFAOYSA-N 479.236 5.360 0 40 JKAB O=C(c1ccccc1Cl)n1nc(Nc2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1 575443514 SSMIEWNVYPNMOB-UHFFFAOYSA-N 457.748 7.019 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc4ccccc4n3)CC2)C1 643578834 IVDRBAFGUSRYQT-UHFFFAOYSA-N 499.699 6.365 0 40 JKAB CN1CCCCCCCN(C(=O)c2cccc3cc[nH]c23)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584397 PNRDIPYVLVVWGW-VPUSJEBWSA-N 487.644 6.036 0 40 JKAB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1C[C@H](O)[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C 1534691082 RLEHVXJLQDYGLU-NLXCJXLZSA-N 472.710 5.600 0 40 JKAB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1C[C@H](O)[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@]12C 1534691084 RLEHVXJLQDYGLU-RSGDDYQSSA-N 472.710 5.600 0 40 JKAB COc1ccc([C@@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2cc(C)ccc2C)cc1OC 720668 PAXAERPSOZIFMG-JWQCQUIFSA-N 451.950 5.818 0 40 JKAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C(F)(F)F)c4)c3N2)c1 884066 HEZCFQIDERVAGU-QZTJIDSGSA-N 484.400 5.823 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C2CCCCC2)cc1 895366 SECGARCOCQSRPC-UHFFFAOYSA-N 495.645 5.476 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1Cc1ccco1 915785 KHDSXVBJYDGQAL-UHFFFAOYSA-N 468.966 5.288 0 40 JKAB COc1ccc(-n2c(CNc3ccccc3Cl)nnc2SCC(=O)Nc2ccc(C)cc2)cc1 917382 DHPOGLOTFHYLFM-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc(C)c3C)n2)cc1OC 919959 FKBVLNKFVJBWGI-UHFFFAOYSA-N 477.508 5.527 0 40 JKAB CCN(CC)C(=O)c1sc(NC(=O)c2sc3cc(C)ccc3c2Cl)c(C(=O)OC)c1C 995972 LXWPIAVEBFSQEA-UHFFFAOYSA-N 479.023 5.754 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(C(C)=O)cc2)c1 1341625 MWTPVXMDXZWFEB-SANMLTNESA-N 474.557 5.328 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1C[C@H]2CCC[C@H](C1)N2Cc1cccs1 1369113 JTNNRDXPPTXNJB-HZPDHXFCSA-N 457.949 6.128 0 40 JKAB CCCCCCOc1ccc(/C=C/C(=O)Nc2ccc(I)cc2)cc1OC 1771557 YVIOUHSAKHTHBY-RIYZIHGNSA-N 479.358 5.911 0 40 JKAB Cc1cc(C)c(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(C)c1 1832483 AABAAJSIXNEEBN-UHFFFAOYSA-N 462.977 5.738 0 40 JKAB CC(C)NC(=O)c1cc2ccc(OC(=O)c3ccccc3C(=O)c3ccc(Cl)cc3)cc2oc1=O 1907153 MDMNEXUHJLDPIC-UHFFFAOYSA-N 489.911 5.035 0 40 JKAB COc1ccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2cccc(C)c2)cc1 2072619 NYSNDLKPLWODAE-PXLXIMEGSA-N 465.347 5.176 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)COc4ccc(C)cc4C)cc3n2)cc1 2139014 GSGLLLZJWYCIKI-UHFFFAOYSA-N 487.629 5.272 0 40 JKAB Cc1ccc(CSc2nnc([C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)o2)cc1 2265924 HSPZRWYGTBHNDH-NRFANRHFSA-N 464.591 5.960 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccccn2)cc1 2341224 MOFVXMFVTGDUTE-UHFFFAOYSA-N 469.492 5.387 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(C(C)C)cc4)Oc4ccc(C)cc43)[C@H](c3ccc(C)cc3)N2N1 2344055 HBEJFVMZQYKYJQ-NSOVKSMOSA-N 494.664 6.922 0 40 JKAB COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)ccc2C)cc1 2358722 DQSKAFKZRCLMBC-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB COc1ccc(OC)c([C@H](Nc2ccccc2)[P@@](=O)(OC(C)C)c2ccc(N(C)C)cc2)c1 2373670 AMLIVZGNDRQPCJ-NYFMKLKXSA-N 468.534 5.909 0 40 JKAB Cc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(Oc4ccccc4)cc1)C(=O)N3C(C)(C)C[C@H]2C 2439062 YOGRBDYBDHCTJQ-XBBWARJSSA-N 484.621 6.353 0 40 JKAB CCC(CC)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(C)cc1 2661844 XWTSMVQFUHKMEK-UHFFFAOYSA-N 450.652 5.937 0 40 JKAB Clc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5)CC4)ncnc32)c1 2714664 VTHOUMIGOTUSGL-UHFFFAOYSA-N 465.988 6.068 0 40 JKAB Cn1nc(C(F)(F)F)c(COC(=O)Nc2ccc(Cl)cc2)c1SCc1ccc(Cl)cc1 3116686 BYYDBNODYAJMKE-UHFFFAOYSA-N 490.334 6.787 0 40 JKAB O=C(Nc1cccc(NC(=O)c2ccc(F)c(OC(F)(F)C(F)F)c2)c1)c1ccc(F)cc1 3189397 RZHYLVOUYCHOGH-UHFFFAOYSA-N 468.353 5.706 0 40 JKAB O=C(OCC(=O)N1CCc2ccccc2C1)c1ccccc1Nc1ccc(SC(F)F)cc1 3220336 KHKQGORQMLHYQH-UHFFFAOYSA-N 468.525 5.487 0 40 JKAB O=C(CSc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2o1)c1ccccc1F 3245555 WQNXEDNLBHPIKD-UHFFFAOYSA-N 476.938 5.396 0 40 JKAB CC(C)(C)c1ccc(C(=O)O[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1 3276750 WYYKDGMCDHLQPT-QFIPXVFZSA-N 489.921 7.193 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3-c2ccccc2)c1 3358695 GTJAAOOHRQWTSZ-UHFFFAOYSA-N 476.536 5.500 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3c(Cl)cc(Cl)cc3Cl)o2)cc1 3405811 QPPPLNUDLGBASY-SECBINFHSA-N 458.754 5.825 0 40 JKAB COc1ccc(NC(=O)c2ccc(NCC(=O)Nc3ccccc3Cc3ccccc3)cc2)cc1 3405941 VEOSWEFXAUAIQJ-UHFFFAOYSA-N 465.553 5.589 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 3406419 RRMWYPMGOQPOFQ-MRXNPFEDSA-N 458.385 6.634 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)n2)c(C)c1 3438960 QXQDAFNGKHASAN-UHFFFAOYSA-N 464.594 6.840 0 40 JKAB COc1cc(OC)cc(C(=O)N(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3Cl)cs2)c1 3444459 CCPPYQVCGORLKP-UHFFFAOYSA-N 499.419 6.981 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 3764329 ACMZNRNGLNMRNB-DNTJNYDQSA-N 474.321 6.219 0 40 JKAB CO[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]45C)C[C@]3(C)CC[C@H]2C1(C)C 5119294 HADVFQOSVABMHT-PXBOEGQISA-N 456.755 7.794 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCn2nc(C)cc2C)c2ccc(C)cc2)cc1 6601258 IUVCLRRZBKJYOL-MHZLTWQESA-N 490.648 5.286 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 6601759 TZDDXKMZSDMSEO-ZCYQVOJMSA-N 463.375 6.399 0 40 JKAB COc1ccc(Cn2c(SCC(=O)n3c4c(c5ccccc53)CCCC4)nc3ccccc32)cc1 8426083 OROYCXKEWCOECY-UHFFFAOYSA-N 481.621 6.359 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Br)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 8426741 AGJRTPDYGOZTKU-ZJSXRUAMSA-N 481.777 6.163 0 40 JKAB CCn1c2ccccc2c2nnc(SC(c3ccccc3)(c3ccccc3)c3ccccc3)nc21 8427586 GZRMKDCSJMDAMJ-UHFFFAOYSA-N 472.617 7.084 0 40 JKAB COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1cccs1 8443444 AKAMZWXAZWATRK-DUXBZUBYSA-N 490.507 6.793 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 8641589 KDIZPDGTTDJVAN-UHFFFAOYSA-N 464.978 5.717 0 40 JKAB COc1cc(CNC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]32)cc(OC)c1OC 8694201 MPWSUTJLNFWPHG-LOAGWBBBSA-N 465.678 6.636 0 40 JKAB COc1cc(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)ccc1OCc1ccc(Cl)cc1 8724894 AXKHFXYBVOBKES-UHFFFAOYSA-N 493.003 5.484 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 8831849 LHPAZQABVVGIFO-NTCAYCPXSA-N 470.981 7.837 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)ccc3Cl)oc2c1 8899247 OTFQKASUYCYVSH-UHFFFAOYSA-N 497.765 8.276 0 40 JKAB CCCN1C(=O)N(c2ccc(Cl)cc2)[C@H](N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C 8926406 PMWUWAPHRJOKTD-GOSISDBHSA-N 451.354 5.673 0 40 JKAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)c1nc2ccccc2n1Cc1ccccc1 8997653 CWHXBRQQMJOWKM-QFIPXVFZSA-N 450.007 5.962 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1[C@@H](C)c1ccccc1 9056893 BYWIJQKKKCGQEA-INIZCTEOSA-N 461.543 5.468 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@@H](C)C3)cc21 9119148 MGZUSLSQRLAXFT-HDICACEKSA-N 484.637 5.483 0 40 JKAB COc1cccc(Oc2c(-c3ccc(OCc4ccc(Br)cc4)cc3O)n[nH]c2C)c1 9130660 PZTDBTGRWIZYSC-UHFFFAOYSA-N 481.346 6.233 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 9190375 XIDXBXAKBOCONF-UHFFFAOYSA-N 469.925 5.488 0 40 JKAB Cc1c(CCC(=O)NCCc2ccc(Cl)cc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 9199085 MFTZVOMSPMTXMU-UHFFFAOYSA-N 465.977 6.090 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC(C)C 9235290 ZBJBTCXYGIBRPW-RGVLZGJSSA-N 476.392 5.729 0 40 JKAB Cc1cc(OC(=O)C2CCC(CNC(=O)OCc3ccccc3)CC2)c2c3c(c(=O)oc2c1)CCC3 9281322 JESYZJDSKXLIDN-UHFFFAOYSA-N 489.568 5.228 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3ccc(Cl)c(Cl)c3)O2)[C@H](c2cccnc2)N2NC=NC2=N1 9293265 HMFSWPSVGQDBLL-VXKWHMMOSA-N 482.758 5.846 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(OC)cc1 9309537 LWANJURYZTWPCW-UHFFFAOYSA-N 458.587 5.545 0 40 JKAB O=C(COC(=O)CSc1cccc2cccc(Cl)c12)Nc1c(Cl)cccc1C(F)(F)F 9317018 BISDOCCZFKPEEQ-UHFFFAOYSA-N 488.314 6.439 0 40 JKAB CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc(Cl)cc1Cl 9328929 VMXCALOLRYPRCK-NSHDSACASA-N 456.424 5.464 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)c1 9513423 QKSOEXGIIPCOQM-FLSMSTFGSA-N 495.576 5.361 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(Cl)ccc4Cl)cc3)CC2)cc1 9526222 YXKSATMMLCYNLA-UHFFFAOYSA-N 484.383 5.217 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)N(C1CCCCC1)C1CCCCC1 9630884 WTLRALMWGNNBEH-OAQYLSRUSA-N 488.723 5.772 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1ccccc1C(F)(F)F 9738778 DINYXHYVWAXPBP-UHFFFAOYSA-N 466.506 5.161 0 40 JKAB CCOc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccc(C)cc1 9906846 IGIDRSPFZJHIGA-MHZLTWQESA-N 495.583 5.492 0 40 JKAB CCc1ccc(Nc2nc(NCC(=O)Nc3ccc(OC)cc3)nc(Nc3ccc(CC)cc3)n2)cc1 10059922 SHVQNNZYRVRYHI-UHFFFAOYSA-N 497.603 5.543 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 10119404 FRHBMKVSQLOGGO-UHFFFAOYSA-N 470.550 5.483 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3Sc3ccccc3)c2)cc1 10314283 LWDREHDWDPMOKC-UHFFFAOYSA-N 474.607 6.199 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(OC(=O)COc4ccc(Br)cc4)cc3)nc2c1 12445413 ILYZICQHAHBROJ-UHFFFAOYSA-N 452.304 5.859 0 40 JKAB Cc1ccc(N2C(=O)[C@H](C)S[C@@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1C 12462219 SJAQXVUKVHSZLR-QYBDOPJKSA-N 463.002 5.825 0 40 JKAB Cc1cccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 12481801 HRUUJNHYTZRKEC-GCUVURNUSA-N 470.532 6.769 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(C)c3)n2Cc2ccccc2)cc1 12496322 YPNPIYYCSLXPLU-HXUWFJFHSA-N 470.598 5.624 0 40 JKAB O=C(NC1CC1)c1cccc(N[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c1 12522182 ABJAODGIWWMXJP-JOCHJYFZSA-N 487.909 6.043 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1 12536119 UTTBMEUFNLQESO-VWLOTQADSA-N 489.597 5.007 0 40 JKAB O=C(Cn1c(-c2ccccc2)cc2ccccc21)Nc1ccccc1-c1nnc2n1CCCCC2 12543065 RZDPLUFPNNLQKJ-UHFFFAOYSA-N 461.569 5.932 0 40 JKAB Brc1cc2c(c(CSc3nc4ccccc4[nH]3)c1)O[C@H](c1ccccc1)OC2 12546528 WMOUJZBKOBVPCN-OAQYLSRUSA-N 453.361 6.226 0 40 JKAB COc1cc(-c2cs/c(=N\c3c(C)cccc3C)n2C[C@@H]2CCCO2)cc(OC)c1OC 12549332 IKBMIOVEWKHNDU-FJLSXJCYSA-N 454.592 5.271 0 40 JKAB CCOc1ccc(C2=NC[C@H](CSc3nnc(-c4ccccc4)n3-c3ccccc3)S2)cc1 12549900 AXVJSPGVWIBVQQ-HSZRJFAPSA-N 472.639 5.987 0 40 JKAB Cc1ccc(-c2noc(CSc3nnc(CN4CCCCC4)n3-c3ccc(Cl)cc3)n2)cc1F 12554695 ILJFJZOFCMNGNH-UHFFFAOYSA-N 499.015 5.696 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2C)cc1 12565552 HXVFWLSJOUOGGF-UHFFFAOYSA-N 463.990 5.641 0 40 JKAB COc1ccc2cc(C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c(C)nc2c1 12567508 RUORGWCROTYJMR-UHFFFAOYSA-N 487.550 5.377 0 40 JKAB Cc1nc(N(Cc2ccccc2)C(=O)CSc2nc3ccccc3[nH]2)sc1-c1ccccc1 12577853 ZTWJFYDPXREUTR-UHFFFAOYSA-N 470.623 6.320 0 40 JKAB COc1cc(CSc2nnc(-c3ccncc3)n2-c2ccccc2C)ccc1OC(F)F 12609689 UJWYMCXKPOBZCR-UHFFFAOYSA-N 454.502 5.540 0 40 JKAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)C1=O 12789613 FXPXYZFHPIPFMQ-LYZGTLIUSA-N 497.576 5.080 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)cc3N2)cc1OC 12849163 VLVLQFPYCSRKJP-VGSWGCGISA-N 486.494 5.154 0 40 JKAB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccc(F)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 12876709 FVYCOTAPXWJMBP-BUPCCJNXSA-N 492.635 5.142 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)N3c4ccccc4SC[C@@H]3c3ccccc3)o2)cc1 13008955 BRPCZILFDHEDEB-JOCHJYFZSA-N 489.622 5.641 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)Nc3ccc(OC(F)F)cc3)nc2c1 13013962 YJFNVVCOXKNTEM-UHFFFAOYSA-N 466.509 6.243 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13065054 ABTBSANQSGNFSY-HHHXNRCGSA-N 498.675 5.833 0 40 JKAB COC(=O)c1cc(CSc2nc3sc4c(c3c(=O)n2-c2cccc(C)c2)CCC4)oc1C 13117332 WHELIVDGVMZNIF-UHFFFAOYSA-N 466.584 5.225 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl 13133704 WFSBLWUWKSZAAP-KUHUBIRLSA-N 494.419 5.011 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498435 CXVARYHWOFFZGD-RUZDIDTESA-N 474.609 5.185 0 40 JKAB COc1ccc(CNc2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)c(OC)c1 13562747 BEHJJSNEMHLRQK-UHFFFAOYSA-N 454.505 5.832 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 13799511 FYYACNQOJCPHQJ-IXCJQBJRSA-N 495.450 8.195 0 40 JKAB COc1ccc(CNC(=O)c2ccc3nc(-c4ccsc4)c(-c4ccsc4)nc3c2)cc1 13992093 ZSIBGEDAYKSIPP-UHFFFAOYSA-N 457.580 6.025 0 40 JKAB Cc1nc(-c2cccs2)ccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C 14017092 HTEFYQGCDUJUEK-UHFFFAOYSA-N 499.658 5.333 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(C(C)C)cc1 14102236 VQOZXBHNAAGAHM-UHFFFAOYSA-N 459.413 5.582 0 40 JKAB Cc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1S(=O)(=O)Nc1ccccc1 14154194 DFBVCRHGYFPNAG-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB COc1ccc(CN(C)C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1OC 14158009 ISOBDYLRMLSBBF-UHFFFAOYSA-N 475.976 5.411 0 40 JKAB CC(C)c1ccc2oc(-c3cc(NC(=O)c4cccc5c(Cl)cccc45)ccc3Cl)nc2c1 14277860 KCDJYEDSMUZWKL-UHFFFAOYSA-N 475.375 8.331 0 40 JKAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 14397368 KNFLHHYSJFBVDA-QHCPKHFHSA-N 488.993 5.254 0 40 JKAB CCCCOc1ccc(C(=O)NCCCCOc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cc1 14920235 FRDYQSRNSHBAAW-UHFFFAOYSA-N 481.721 7.830 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2cc3ccccc3o2)cc1 15018943 NVWKCQKNBXCIOT-UHFFFAOYSA-N 498.564 5.491 0 40 JKAB OCCCCCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1 15188738 LTRPJFNWNOLHJU-MEFGMAGPSA-N 499.396 6.783 0 40 JKAB CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)Nc2ccc3oc(C)nc3c2)c(Cl)cc1Cl 15595014 KHACCHBWEIWDPZ-NSHDSACASA-N 470.378 5.162 0 40 JKAB O=C(Nc1cccc(F)c1)N1C[C@@H]2C[C@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2 15672322 SUTMUOMASIXFLJ-FUHWJXTLSA-N 459.546 5.520 0 40 JKAB biogenic,in-vitro CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3cc(C)ccc3N12 16001437 BHILAFPBTYDLPB-LSMVNSQTSA-N 496.994 5.601 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846747 FDZNOTQFHYNDCS-UHFFFAOYSA-N 495.626 5.201 0 40 JKAB CCN(CC)CCC[C@H](C)Nc1cc(C)nc(NC(=N)Nc2ccc(Cl)c(Cl)c2)n1 16975353 DOIKXOMCWDUHTD-AWEZNQCLSA-N 452.434 5.473 0 40 JKAB Cc1cc2oc(C(=O)Nc3nnc(SCc4ccccc4Cl)s3)cc(=O)c2cc1Cl 16995905 YLAHTKQWYXHZER-UHFFFAOYSA-N 478.382 5.804 0 40 JKAB O=C1c2ccccc2C(=O)N1CCOC(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 17144036 JCNVQPYYWZVIMO-UHFFFAOYSA-N 495.189 6.702 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2)c1cccs1 17179125 FTCLPOAJQMTQHG-UHFFFAOYSA-N 487.675 6.897 0 40 JKAB CCSc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C(C(=O)Nc1ccccc1C)=C(C)N2 17316829 ZRZKCGXIGHPFQQ-IBGZPJMESA-N 484.423 5.389 0 40 JKAB CCC(=O)Nc1sc(-c2nc(-c3ccc(C)cc3)c(NC(=O)CC)s2)nc1-c1ccc(C)cc1 19927821 ZOKOAOGTBKUADD-UHFFFAOYSA-N 490.654 6.914 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004969 WRONYUJHVNLNSN-PXDATVDWSA-N 496.698 5.101 0 40 JKAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 20017050 SMROUZFYGAMFPL-KRWDZBQOSA-N 480.483 5.037 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c2ccccc2)cc1 20110239 WEVHHUACELKNOJ-AREMUKBSSA-N 456.567 5.315 0 40 JKAB COc1c2c(cc3c1[C@@H](CC(=O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)N(C)CC3)OCO2 20111974 WXYFVBJAJSSMPP-JOCHJYFZSA-N 463.618 5.747 0 40 JKAB biogenic COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1 20220760 SOZFOFSLZIUVRI-UHFFFAOYSA-N 483.018 5.909 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](CC)Oc3cc(C)ccc3C)cc2)cc1 20460480 NRYJUXLVEBNUJN-DEOSSOPVSA-N 482.602 5.299 0 40 JKAB CC(C)c1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 20462694 MWPHUAVSGXZSPC-QGZVFWFLSA-N 472.994 5.670 0 40 JKAB COc1ccc(C)cc1N(CC(=O)N[C@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1 20492480 CJVBAEAHWMBOEB-XMMPIXPASA-N 480.630 5.103 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1 20610624 BRJYZLRRVSALRW-UHFFFAOYSA-N 456.933 6.710 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc4nn(-c5ccc(F)cc5)nc4cc3C)o2)cc1Cl 20611138 SPOQZTDPDHEQPZ-ZRDIBKRKSA-N 486.934 6.742 0 40 JKAB CCOc1ccc(NC(=O)Nc2ccc(Cn3cnc(-c4nc(-c5ccc(C)cc5)no4)c3)cc2)cc1 20849131 PAHFLJJHERSPNW-UHFFFAOYSA-N 494.555 6.000 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)/C=C/c1ccc(-c2ccc(F)cc2)o1 21580636 CEMSRONMQRYEHS-NTCAYCPXSA-N 453.473 6.290 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)cc1Br 22751549 SIRRPTRTPAXUMZ-INIZCTEOSA-N 493.401 7.422 0 40 JKAB Cc1nc2sc([C@@H](c3ccccc3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(O)n2n1 22852754 XGUANDBDUCMMTB-AREMUKBSSA-N 495.652 5.301 0 40 JKAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)oc2cc(Br)ccc12 27663344 CYLQIZPYLMMWCX-UHFFFAOYSA-N 492.376 5.013 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)CC1 29505835 QNVOZWMUYVMBSM-UHFFFAOYSA-N 457.505 5.119 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(C)cc3C)cc2)S(C)(=O)=O)c1 30757530 CLQYLLWFXXXOPL-OAQYLSRUSA-N 450.604 5.069 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)cc2)S(C)(=O)=O)c1 30860957 MOYRBOZAHVRLKC-LJAQVGFWSA-N 498.648 5.789 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 30873817 QTHFQEQVPRMQFU-UHFFFAOYSA-N 497.016 5.139 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)NCCNC(=O)COc1ccc(C2CCCCC2)cc1 32109866 ODMKTVAEMPDXEL-UHFFFAOYSA-N 492.660 5.472 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccccc1Br 32114907 FWGGKRGRNOQABO-UHFFFAOYSA-N 463.665 6.441 0 40 JKAB O=C(c1cccc(CSCc2ccccc2)c1)N1CCN(c2ncccc2C(F)(F)F)CC1 33376810 VEDLEMWGBIMQDL-UHFFFAOYSA-N 471.548 5.496 0 40 JKAB COc1ccc([C@H]2[C@H](C(=O)NCCC(C)C)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1 34771581 OVYBOXDTZGAZRX-SXOMAYOGSA-N 472.585 5.351 0 40 JKAB Cc1ccc(NC(=O)CSc2ncnc3nc(N4CCC[C@H](C)C4)sc23)c(Br)c1 35533722 FVSBWDHUCUEIGN-ZDUSSCGKSA-N 492.468 5.124 0 40 JKAB O=C([C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1)N(Cc1ccccc1)Cc1ccccc1 38833090 YMVFQVRERUXRLF-HSZRJFAPSA-N 467.440 6.434 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)n2-c2ccc(F)cc2)cc1 44087181 YYQAZKTZDPVRTG-UHFFFAOYSA-N 496.405 6.480 0 40 JKAB O=C1CSC2=NC(c3ccc(Br)cc3)=C[C@H](c3ccc(Br)cc3)N12 51329790 KIGMJWAQBHIGRB-MRXNPFEDSA-N 464.182 5.239 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c(OC)c1 57312921 FRSJREDBSNHIGK-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nc3ccsc3c2=O)cc1C 57487723 XMMVXXZFBCJRDZ-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB CC(C)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 59435640 WVCJOHAYMBHYMF-UHFFFAOYSA-N 456.995 5.293 0 40 JKAB CSc1nc2ccc3nc(Nc4nc5c(S(C)(=O)=O)cccc5s4)sc3c2s1 62007432 YXQFTZYSWBYWSZ-UHFFFAOYSA-N 464.644 5.385 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)c(Cl)c1 67217772 NHOFXDIZSPQCFC-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1ccc(Cl)c(Cl)c1 67689545 LYSWHXWHJJUCAU-UHFFFAOYSA-N 490.437 5.738 0 40 JKAB Cc1cc(=O)c(C(=O)N2CCC[C@@H]2Cc2ccccc2Cl)nn1-c1ccccc1C(F)(F)F 68759502 MGJYPYCSZRYVQK-QGZVFWFLSA-N 475.898 5.060 0 40 JKAB Cc1cc2cc(CNc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3C)c(=O)n(C)c2cc1C 72336325 IIRLYPSUADKMTJ-UHFFFAOYSA-N 490.648 5.133 0 40 JKAB Cc1cccc([C@H]2CC(c3c(C)nc4ccccc4c3-c3ccccc3)=NN2C(=O)c2ccco2)c1 79112456 XQLZVDQJHUAWFD-HHHXNRCGSA-N 471.560 7.103 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H]([C@]4(CC)CCC(CC)=CO4)[C@@H]3C2=O)cc1 101031211 QJZAAVNLNNRBFQ-NVGWLYTESA-N 490.600 5.407 0 40 JKAB CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2)c1ccccc1 103140772 BUJCFKRHSZMWDZ-JZJYNLBNSA-N 464.521 5.247 0 40 JKAB CN1[C@@H]2c3ccccc3[C@@H]1[C@@H]1[C@@H]2[C@H]2O[C@H]1c1cc3c(cc12)[C@H]1O[C@H]3[C@@H]2[C@H]1[C@@H]1c3ccccc3[C@@H]2N1C 104228949 PYSUFBAWMWFLQU-IVQJVULRSA-N 472.588 5.886 0 40 JKAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(Cl)c1 222733014 DXLOATJXZPHLLI-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 222771373 NYGDOKSDSWGCAB-RUZDIDTESA-N 483.439 5.621 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 222974088 GSLOCAINEPIEAK-SFHVURJKSA-N 479.448 5.629 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc2c(c1)CCCC2 223019877 MEHUOVGQMGYPLK-FIBWVYCGSA-N 484.665 6.221 0 40 JKAB CC[C@@H](NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1)c1ccc2c(c1)CCCC2 223139173 GNVZAWYTTXCMKH-OAQYLSRUSA-N 460.665 5.311 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1C(C)C 223267510 UYBORZRVRFAQCZ-LJQANCHMSA-N 468.062 7.564 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccccc1 223316820 DFIGICMVCZQWPO-YIXXDRMTSA-N 474.670 5.642 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223353868 GLKXJBDGFYCSRR-SSEXGKCCSA-N 492.575 5.044 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)C 223360936 GKXAEADIHZTMFD-SANMLTNESA-N 493.047 5.618 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 223429643 CZYOTGFQFGQABT-HOFKKMOUSA-N 474.670 5.642 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 223459159 ZLNQJHKPWCDTIA-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1C 223480705 ORVGHCKJFLBPLT-NAKRPHOHSA-N 486.656 5.545 0 40 JKAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223495975 CATGGFGIUDOWGU-MUUNZHRXSA-N 470.544 5.438 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccccn1 223528342 HBKLCDFNPMDWKP-XZOQPEGZSA-N 480.424 5.747 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2cc(C)ccc2C)cc1 223552144 JVNFYMNOLCFNSR-UHFFFAOYSA-N 484.621 5.698 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 223626191 YGVDUFRFTISKQH-HSZRJFAPSA-N 491.097 5.943 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)OC)cc2)cc1 223841161 RYMMEQGYFJZIMG-CLJLJLNGSA-N 498.608 5.235 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)COc1cccc2ccccc12 224111999 SFWBAGJWPSIJNZ-GOSISDBHSA-N 497.433 5.313 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COc1ccccc1Cl 224139274 ANURZFASLVNMFM-UHFFFAOYSA-N 494.374 7.626 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224150989 DLXQXAJLZAPNGT-IBGZPJMESA-N 487.482 5.837 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1c(Cl)cccc1Cl 224282581 KANXCJRCXJKYSB-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 224325079 XLIGQBSFJBQQAE-SANMLTNESA-N 477.048 5.827 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 224348830 TZKZFPFNWUPGBL-OAQYLSRUSA-N 467.462 5.809 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(C(C)C)cc1 224375011 ZORMQEZJCPQYAT-RRPNLBNLSA-N 452.627 6.481 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224382863 RSGHBLDAJYSCDT-KAYWLYCHSA-N 497.620 6.649 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224382912 RSGHBLDAJYSCDT-SXOMAYOGSA-N 497.620 6.649 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 224392012 XNJOEXLBDALRPE-PKTZIBPZSA-N 471.586 5.798 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 224442702 BGCMBORGSPMWCA-XMMPIXPASA-N 475.460 6.019 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224503928 TWEHGHKGLKEOBD-DNQXCXABSA-N 489.442 6.120 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1ccccc1C(C)C 224565985 JDZVKBXWICUPMF-UHFFFAOYSA-N 458.385 7.347 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1COc1ccc2ccccc2c1 224643609 JCXNMWKOXFJOBK-UHFFFAOYSA-N 455.510 5.856 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224939951 XFPVZHQVLLXGCE-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 225036760 QWCKNHSYTFIDGL-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 225126963 KLHFCBFHEQLZQI-RUZDIDTESA-N 470.654 5.624 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225261647 FZPMEDNYUXTIBB-HKBQPEDESA-N 496.695 6.325 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225314520 WBQUNZPLTRYOJR-RTBURBONSA-N 495.516 6.175 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(CC)cc1 225329610 PNGOYDIXXDCGOH-HSZRJFAPSA-N 463.449 5.822 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCCCC4)cc3)CCCCC2)cc1 225559290 XMBZZFVSZSWTNT-UHFFFAOYSA-N 450.623 5.791 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(C)c1 225640987 XDTSDXXDZNPRQW-VWLOTQADSA-N 481.061 5.268 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 225742078 BDAXHZQNMSPDDT-GCJKJVERSA-N 479.448 5.711 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1)c1ccc(OC)c(C)c1 225760297 QHVGSWJNZLSZNC-AREMUKBSSA-N 494.657 5.468 0 40 JKAB O=C(CCc1nc(-c2cccc(Cl)c2)no1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225809188 XLCRGXMCDAYCSA-UHFFFAOYSA-N 487.003 5.256 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)C1 225984559 MPJPXKKUFGEVDK-OALUTQOASA-N 472.102 5.801 0 40 JKAB CC(C)c1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 225987079 IZZXZZXEJRQLFS-UHFFFAOYSA-N 456.995 5.470 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]23C)O1 248157649 FASZIBYTQUHVDL-AUXJPQKFSA-N 497.720 6.332 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 250983531 PXUNRANWULKJPS-CGWFDZAZSA-N 480.007 6.689 0 40 JKAB CC(=O)OC[C@@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@](C)(CC[C@@H]4[C@@H](C)[C@@H](O)CC[C@@]43C)[C@@H]1CC2 253609747 IYKOZVCKQAGAJN-ZWLXTEODSA-N 458.727 6.868 0 40 JKAB CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@]21C 257173019 AGJMWDANXUULDD-CIEMINILSA-N 471.682 5.035 0 40 JKAB O=C(COc1ccc(F)c(Cl)c1)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257206155 BCCAANHYXPPZNR-MRXNPFEDSA-N 463.336 5.496 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC4(CC3)CC(=O)NC[C@H]4c3ccc(F)cc3)CCCCC2)cc1 257217716 DAHCVTJWWRBLJL-VWLOTQADSA-N 462.609 5.249 0 40 JKAB O=C(c1cccc(NCc2cccnc2)c1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257238306 HKKHREIBIDMBOD-RUZDIDTESA-N 469.976 5.781 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)cc1F 257244808 IMWZQRSEIIJCDQ-MHZLTWQESA-N 487.015 5.492 0 40 JKAB Cc1c(C(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)sc2ncnc(O)c12 257313684 UTQMEZQRYWSYKO-KRWDZBQOSA-N 468.966 5.305 0 40 JKAB CCc1ccccc1NC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Cl)ccc21 408578254 KNOWGASJHYECPD-UHFFFAOYSA-N 495.366 5.472 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1 408623347 QEQPXFGTYDJZTA-UHFFFAOYSA-N 485.433 5.273 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3cccc(OC)c3)cc2)cc(Br)c1OCC 408624319 VNFDXVMYZBCTAC-UHFFFAOYSA-N 486.362 6.300 0 40 JKAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4cc(C)ccc4C(C)C)cc3)CC2=O)cc1 408639116 FHGXGGZRJOFFQJ-QFIPXVFZSA-N 456.586 6.465 0 40 JKAB CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O 408640001 HURLYNBEDVBSFS-MRXNPFEDSA-N 463.803 5.527 0 40 JKAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)cc1 408671756 UNYRCNAARAISOH-UHFFFAOYSA-N 467.525 5.273 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)c(C)c1 408674700 BJPGSKDMTRPVHH-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408679026 HRMPXEFTOJFMCL-OAQYLSRUSA-N 476.957 5.384 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3-c3ccccc3)c2)CC1 408704112 XRBQHFQUHNLJCF-UHFFFAOYSA-N 469.006 5.680 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1C 408735909 YDSSZTOOZGGLLL-UHFFFAOYSA-N 460.606 7.390 0 40 JKAB C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408923428 COPJEZDNLTWCQA-MRXNPFEDSA-N 494.560 5.767 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(OCc4cccc(F)c4)cc3)C2=O)cc1 409047987 VLRWAJFUHCVTFW-JLPGSUDCSA-N 463.530 5.828 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccc(C)cc1 409094439 FGUMBAMTJGTCLI-MTJSOVHGSA-N 453.460 6.484 0 40 JKAB CCOc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1 409097360 MBIMVRZEXRBIJU-UHFFFAOYSA-N 456.398 6.932 0 40 JKAB O=C(O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)c2ccccc21 409125167 CKJJYTCUEZNIPD-WSVATBPTSA-N 461.326 5.269 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409175386 YILGUGIQQLKAIM-UHFFFAOYSA-N 464.921 5.069 0 40 JKAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409188298 FXOIKBGBKJJCMO-LICLKQGHSA-N 496.766 5.285 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCc1ccccc1Cl 409210680 GDWAKGJHNSHIHK-SRZZPIQSSA-N 489.977 5.163 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(F)cc2)C1=O)Nc1cccc(F)c1 409229026 IOAZILOGWQLUAB-WSDLNYQXSA-N 480.492 5.219 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)cc2)cc1 409230953 AGHBQWGHBHVCOF-HMAPJEAMSA-N 495.025 6.475 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 409323761 QDFYJZYXILPASO-UHFFFAOYSA-N 471.022 5.825 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1C 409363572 UOUFOJLSCBBYRS-UHFFFAOYSA-N 495.501 6.386 0 40 JKAB CCOc1ccccc1C(c1c(-c2ccc(C)cc2)n[nH]c1O)c1c(-c2ccc(C)cc2)n[nH]c1O 409368588 CYXFGEJYRUNLRU-UHFFFAOYSA-N 480.568 6.074 0 40 JKAB CCN1CCCCCN(C(=O)CCc2ccccc2OC)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582933 SHCBTTUJFIAPBE-NAKRPHOHSA-N 492.660 5.493 0 40 JKAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)N2CCN(Cc3ccccc3)c3ccccc32)CC1=O 1615054961 DGGPVBTTYJXENM-ISKFKSNPSA-N 467.613 5.606 0 40 JKAB Cc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)cc1C 659284 NMTIXCZLSFZWCC-RTBURBONSA-N 493.327 6.175 0 40 JKAB CC1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Br)cc2)N3)CC1 675298 DNJCLKMETDTTAP-RDJZCZTQSA-N 471.321 5.178 0 40 JKAB CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)Nc1cccc2ccccc12 797568 SGAHZDMHOQPWNE-INIZCTEOSA-N 466.010 5.836 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC2CCCCC2)cc1 840736 PTFKDGYZCNTQRE-UHFFFAOYSA-N 462.615 5.453 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 924060 YTNJNLSMWZBDRX-UHFFFAOYSA-N 497.016 5.198 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1 1288659 RTCXACQPIGZUPT-UHFFFAOYSA-N 489.572 5.055 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccc(F)cc1 1331562 NMEQIPCXKSUXAU-SANMLTNESA-N 476.548 5.660 0 40 JKAB COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccc(C)cc2)C(=O)Cc2cccs2)cc1 1331691 LJYKQZWGMVCOBQ-GDLZYMKVSA-N 498.648 5.694 0 40 JKAB COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)cc1 1376458 ZWPMVTASOUJVAP-UHFFFAOYSA-N 467.620 5.081 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1ccc(OCc2ccccc2C)cc1 1418611 DKBDFROCTSPIER-AREMUKBSSA-N 466.541 5.155 0 40 JKAB O=C(c1ccccc1)N1[C@H](c2ccccc2)[C@@]1(c1ccccc1)C1(c2ccccc2)SCCCS1 1664243 OWEWDXOMHOASRU-IZIWFBKSSA-N 493.697 7.502 0 40 JKAB CCC(=O)N(CC[C@H](c1ccc2c(c1)OCO2)c1ccccc1OC)Cc1ccc2c(c1)OCO2 1743753 DRWJCECOGZQNBP-OAQYLSRUSA-N 475.541 5.113 0 40 JKAB Cc1cc(C)cc(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 1830508 BVIICNRBOCZLNX-UHFFFAOYSA-N 461.005 6.973 0 40 JKAB COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)Nc1ccc(Cl)c(Cl)c1 1831978 SMJBCQGUEDTXSJ-UHFFFAOYSA-N 483.467 7.809 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)[C@H](Sc1ccccc1)c1ccccc1 2086298 XFRAFXGIXZHJBC-OAQYLSRUSA-N 471.434 7.589 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCCC4)c3ccccc3n2)c1 2086410 GHDAHJBUFAEJBW-UHFFFAOYSA-N 485.609 5.982 0 40 JKAB CC[C@H](Sc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1)C(=O)Nc1ccc(Cl)cc1 2232171 UHSMNXGEFHZYKC-NRFANRHFSA-N 496.057 7.020 0 40 JKAB Cc1ccc(-c2nc3ccc(I)cc3c(=O)n2-c2ccccc2Cl)cc1 2238237 SMAXJWMJHXTQLT-UHFFFAOYSA-N 472.713 5.619 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1C 2288411 HVOAQTWJIISZAI-UHFFFAOYSA-N 451.114 5.187 0 40 JKAB Cc1cc2nc(NC(=N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2cc1C 2299339 KLJJEUHSIBXVIK-UHFFFAOYSA-N 454.559 5.914 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(OC)cc2)cc1 2353890 MYSIRTFNMPIIHQ-UHFFFAOYSA-N 480.615 5.058 0 40 JKAB CCc1cccc(-n2c(N)c(C(=O)N[C@@H](C)CCc3ccccc3)c3nc4ccccc4nc32)c1 2364511 LAIFHTYDBYJDKE-IBGZPJMESA-N 463.585 5.469 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nc3sc4c(c3c2=O)CCCC4)cc1 2377501 KOMWJSRPENQDBW-UHFFFAOYSA-N 497.592 5.643 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(Cl)c2)cc1OC 2419627 JUGCJWPTBXNLDX-DQEYMECFSA-N 472.932 5.161 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)n1 2422432 PBSNGBGEOXLJGB-KRWDZBQOSA-N 477.756 6.268 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2C)cc1 2444176 APYJHVAWWKLDCC-UHFFFAOYSA-N 474.586 5.284 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1cc(Cl)ccc1Cl 2450944 WUHABHRDSIUSQI-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc(C2CCCCC2)cc1 2624792 UJMQWDIEQGHMJG-UHFFFAOYSA-N 453.611 6.957 0 40 JKAB O=C(CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1-c1ccccc1)c1ccccc1 2684130 CMHJHJHLLZYDPK-UHFFFAOYSA-N 498.611 7.125 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Cl)c1OCCOc1ccccc1C 2991055 ZKLYNKYXHXFJLS-CJLVFECKSA-N 477.944 5.849 0 40 JKAB O=C1c2cccc3c(Nc4ccccc4Cl)ccc(c23)C(=O)N1c1ccc(Br)cc1 3080253 SYIZUZXACXDRLI-UHFFFAOYSA-N 477.745 6.800 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3c(Cl)cc(Cl)cc3Cl)c3ccccc3n2)cc1OC 3229865 GQPIUJZAZFNNIG-UHFFFAOYSA-N 487.770 7.132 0 40 JKAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c1 3238906 ZAGPOUYMMSOFHZ-FQEVSTJZSA-N 475.614 5.069 0 40 JKAB CCCc1ccc(O[C@@H]2C(=O)c3ccc(OCc4cnn(-c5ccccc5)c4)c(C)c3O[C@H]2C)cc1 3251542 BFWRHICQYFTULN-JRPXNJEYSA-N 482.580 6.123 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1ccc(OC(F)F)cc1 3295763 LBVHXXGXFBKEGD-UHFFFAOYSA-N 487.915 5.371 0 40 JKAB CCn1c(S[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nnc1-c1cccc(C)c1 3428876 USPGKTMRQSXKLX-QHCPKHFHSA-N 458.587 5.754 0 40 JKAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccccc1Cc1ccccc1 3430462 JGZMZCNMIQNKIA-QHCPKHFHSA-N 465.391 5.433 0 40 JKAB CC(=O)c1cccc(NC(=O)CCN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 3451532 QQTXHUMBZDRLQB-UHFFFAOYSA-N 485.005 5.384 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=O)c4cc(I)ccc4Cl)c3)nc2c1 4427005 IFJIHHLIRFFRIW-UHFFFAOYSA-N 488.712 6.314 0 40 JKAB COc1c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC)c(OC)c1OC 5837068 XCLJKAVPZDYTBX-BLFWJMSPSA-N 484.721 8.718 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(SCCc4ccccc4)n(-c4ccccc4)c(=O)c23)C1 8432261 PFNDDBQSDCSKFG-HXUWFJFHSA-N 474.695 6.933 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1)c1ccc(F)cc1 8438239 FHFJNBGASGGJCR-UHFFFAOYSA-N 463.386 7.287 0 40 JKAB C/C=C/c1ccc(OCCn2c([C@H]3CC(=O)N(c4ccccc4OC)C3)nc3ccccc32)c(OC)c1 8871376 SLDWUBVVYBPDQS-DGOUCMFKSA-N 497.595 5.686 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(Cl)c(C)c3)CC2=O)cc1 8871457 RCPOTLICLDIMCV-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB COc1ccc([C@H](CN2C(=O)[C@H](C)S[C@H]2c2ccc(Br)s2)N2CCCC2)cc1 8881267 XEJIPRBVPNAAKE-LFRPXUGBSA-N 481.481 5.319 0 40 JKAB Cc1nnc(SCC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)n1C1CCCCC1 8965694 BXBKONZGIMNQFU-QHCPKHFHSA-N 455.027 5.743 0 40 JKAB COc1cc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)ccc1OCc1ccc(Cl)cc1 9034106 WQLLNCUUWGGKHE-XUZZJYLKSA-N 462.933 5.097 0 40 JKAB biogenic CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2OC)sc2c1CC[C@H](C(C)(C)CC)C2 9136959 BYWBGDNJAOAOEY-HNNXBMFYSA-N 488.675 5.601 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)cc1 9203382 GRGGOZJWLODNID-UHFFFAOYSA-N 478.614 5.173 0 40 JKAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N1CCN(c2ccccc2O)CC1 9209105 KLHXSJVFRHJRDK-UHFFFAOYSA-N 461.512 5.100 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC 9216109 LUVPGWMGWQAHAV-ABYGYWHVSA-N 472.585 6.515 0 40 JKAB Cc1cccc(-n2c(SCC(=O)NCc3ccccc3)nc3c(c2=O)[C@@H]2CCCC[C@@H]2S3)c1 9232046 VXTBPHONFLALME-RTWAWAEBSA-N 477.655 5.081 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9236947 PYKMPKQNGHZVBZ-UXHICEINSA-N 492.402 5.105 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(CC)cc2)cc1 9237024 GUVNFWGRPJQDKM-BJKOFHAPSA-N 485.613 5.304 0 40 JKAB COc1ccc(CCNc2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)cc1OC 9346100 XRXWVLRGNAQZMM-UHFFFAOYSA-N 492.623 6.276 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)ccc3Cl)s2)c(C)c1 9365258 FPTDNIIXUVSJFE-UHFFFAOYSA-N 467.403 5.445 0 40 JKAB Cc1cc(Br)cc2c(C(=O)Nc3ccc(Cl)c(Cl)c3)cc(-c3ccccc3)nc12 9371746 YPDYERKOXJAQLJ-UHFFFAOYSA-N 486.196 7.532 0 40 JKAB COc1cccc2c1OC1(CCC(c3ccccc3)CC1)N1N=C(c3ccc4c(c3)OCO4)C[C@@H]21 9462627 BFWMLGUAZBDPRC-NXKSLHRISA-N 468.553 6.022 0 40 JKAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 9492499 WPYHLRYUSQXMSZ-UHFFFAOYSA-N 496.032 5.692 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(Cc4cccs4)n3C3CC3)cs2)cc1OC 9514620 WCASAEMGBOINLD-UHFFFAOYSA-N 470.645 5.698 0 40 JKAB COC[C@H](C)n1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nc2ccccc2c1=O 9545538 XMTMNHLPDAXNGZ-KRWDZBQOSA-N 481.643 5.107 0 40 JKAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)Nc4ccccc4Cl)ccc3c2=O)cc1 9575899 UCBUJTSZESATFB-UHFFFAOYSA-N 465.889 5.573 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)c(Cl)c4)c3C)no2)cc1 9597829 ULVPNUCHHFQSHC-UHFFFAOYSA-N 471.344 5.771 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2cccc(F)c2)cc1 9679181 ZGDZGPRMYVGBRL-QHCPKHFHSA-N 462.322 6.037 0 40 JKAB COc1cc(C(=O)Oc2ccc3oc(=O)cc(-c4cc5ccccc5o4)c3c2)cc(OC)c1OC 9708072 AKEGOQJPNYGWHT-UHFFFAOYSA-N 472.449 5.451 0 40 JKAB biogenic COc1cc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccccc3)c2cc1OC 9971097 UTOKLSOGMYBNPV-UHFFFAOYSA-N 468.962 5.350 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1nc2ccc(F)cc2s1 10040906 FDJSZCCSLPNLCH-GORDUTHDSA-N 486.160 5.621 0 40 JKAB Cc1ccc(Nc2nc(NCC(=O)Nc3ccccc3C)nc(Nc3ccc(C)cc3)n2)cc1 10059912 IUPSODABARYOLI-UHFFFAOYSA-N 453.550 5.335 0 40 JKAB C[C@@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10111886 ZQCYWJUEAIUQCJ-HXUWFJFHSA-N 480.630 5.420 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cc(Cl)ccc4OC)cc3)nc2c1 10119742 QYLCUJAGRZSDBZ-UHFFFAOYSA-N 485.765 6.734 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c([C@@H]2OC(=O)c3ccccc32)cc1OC 11690337 SCPZQUPPLZWMOY-HHHXNRCGSA-N 471.509 5.120 0 40 JKAB biogenic CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OCC)c2O[C@H]3c2ccc(OCC)cc2)cc1 12195974 CVKHGZZVECRWBC-LSYYVWMOSA-N 458.558 6.125 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)c4ccc(C)cc4)c(N)c23)cc1OC 12250088 VSKMDZAHVRHEHZ-UHFFFAOYSA-N 494.616 7.078 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2C)C(=O)c2ccco2)c1 12479173 IHCIUQJGFLLEOW-HHHXNRCGSA-N 474.601 5.472 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)Cc1ccsc1 12482591 NMMPJVMPXSORIH-AREMUKBSSA-N 499.051 6.302 0 40 JKAB COc1ccc([C@]2(C(F)(F)F)NC(=O)n3c(nc(-c4ccccc4)c3-c3ccccc3)S2)cc1 12523718 CFWUWDKRQTYSFS-DEOSSOPVSA-N 481.499 6.304 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccc(F)cc1 12625173 XJDOATAFAURNMU-UHFFFAOYSA-N 450.560 5.440 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)ccc1C 12633829 STSLMZMQQKWPBG-UHFFFAOYSA-N 488.613 5.131 0 40 JKAB Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4ccc(C)cc4nc3s2)c1 12635395 PBSOALHFDHVIII-UHFFFAOYSA-N 457.599 5.772 0 40 JKAB COc1ccc2[nH]cc(CCN(Cc3ccc(OC)c(OC)c3)C(=O)Nc3ccc(C)cc3)c2c1 12651827 YIRXESZGVQXGBC-UHFFFAOYSA-N 473.573 5.779 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CCC2)C(=O)N1CCCC1 12683107 UMXATUCQIVLSFQ-XTFSCAMASA-N 484.552 5.008 0 40 JKAB COc1ccc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1OC 12702374 NMXQCBGBHWQKRU-RUZDIDTESA-N 496.991 5.393 0 40 JKAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccco2)cc1 12819279 NKNOJAZTZSVRLT-GOSISDBHSA-N 474.586 5.544 0 40 JKAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1ccccc1I 13001625 YKSYNBDWMXJRKB-UHFFFAOYSA-N 484.746 5.541 0 40 JKAB CCOc1ccccc1N(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1OC 13026042 VBYYGUIQCOBNIW-RUZDIDTESA-N 492.572 5.142 0 40 JKAB CC(=O)Nc1sc2c(c1C(=O)O[C@@H](C)C(=O)Nc1ccc(Oc3ccccc3)cc1)CCCC2 13141649 KASNAJSYMVBPGY-INIZCTEOSA-N 478.570 5.562 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccc(Oc4ccccc4)cc3)c2n1 13148804 DSOFEPRNFYGUHB-UHFFFAOYSA-N 453.325 6.660 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccc5ccccc45)=NN23)c(C(=O)O)c1OC 13552586 YNUKXPZBHZYHKC-LXFBAYGMSA-N 480.520 5.798 0 40 JKAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1 13632892 LRWHTYUGJZCGMY-UHFFFAOYSA-N 489.641 6.150 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1cccc(Cl)c1Cl 13670107 FXMDPODEAWZMCU-UHFFFAOYSA-N 489.424 5.553 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13679582 UUEVTHZZQAEUFU-LBPRGKRZSA-N 496.243 5.481 0 40 JKAB O=c1n(Cc2ccc(Cl)cc2Cl)c2sc3c(c2c2nc(-c4ccncc4)nn12)CCC3 13689405 NICRCHSMWYAAAK-UHFFFAOYSA-N 468.369 5.012 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3)ccc2C)c1 14154342 HHVJIJXGPPWPQR-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2C)c(C)c1 14155736 RSVHEJHTOPWYMK-UHFFFAOYSA-N 477.413 5.649 0 40 JKAB COc1cc(C(=O)N[C@@H]2CCSc3c(F)cccc32)cc(OC)c1OCc1ccccc1 14196474 HJSAJSXSKKVXSJ-HXUWFJFHSA-N 453.535 5.389 0 40 JKAB O=C(c1ccc(-c2cccc(Cl)c2Cl)o1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14277396 SCSNHNKJFDLDAO-UHFFFAOYSA-N 491.243 5.911 0 40 JKAB O=C(CNC(=O)C1CCCCC1)O[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 15183870 IPLJUDDLITYPSC-OAQYLSRUSA-N 496.913 5.278 0 40 JKAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1c(Cl)cccc1Cl 15932138 GCRVYMBMSGCYPQ-UUYOSTAYSA-N 483.376 5.351 0 40 JKAB O=S(=O)(/C=C/c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 16125206 ZSGONMQBZWJVMZ-OUKQBFOZSA-N 483.398 5.207 0 40 JKAB CCc1ccc(OCC(=O)NC(=S)Nc2cccc(-c3nc4cc([C@@H](C)CC)ccc4o3)c2)cc1 16161999 VOZYGXOADKNNHW-SFHVURJKSA-N 487.625 6.463 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1cccc2c(Cl)cccc12 16284493 UMXQKDNTCVWRBM-UHFFFAOYSA-N 462.940 6.941 0 40 JKAB O=c1nc2n(c3sc4c(c13)CCCC4)[C@H](c1ccccc1)[C@@H](Sc1ccccc1)CS2 16779160 YFWOPFLPBSMLDU-RBBKRZOGSA-N 462.665 6.193 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 16915338 PBYQQTCBKRKOLP-UHFFFAOYSA-N 496.592 5.303 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccc(F)cc2)cc1 19934204 OFQYWMNJGDMJSZ-UHFFFAOYSA-N 478.998 5.460 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22428359 FTAIPOYZKVMZPZ-JOCHJYFZSA-N 456.995 5.111 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(O)cc2s1)c1cccc2c(Br)cccc12 22564865 RIMIGETVQHFSSO-UHFFFAOYSA-N 458.362 5.044 0 40 JKAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccccc1OCCOc1ccccc1 23077611 XPYMQCSTZMCJRO-UHFFFAOYSA-N 491.975 5.900 0 40 JKAB O=C1Nc2ccc(Br)cc2C1=C(c1nc2ccccc2s1)c1nc2ccccc2s1 25502151 YLMFOPXYSKLESI-UHFFFAOYSA-N 490.407 6.580 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)cc1Cl 28209107 LNNPHRZHFYJFAP-UHFFFAOYSA-N 488.993 6.080 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(CN3CCCc4ccccc43)cc2)cc1OCC 30755059 QJHUSJJGXSEMJL-NRFANRHFSA-N 458.602 5.928 0 40 JKAB O=C(CSCc1nc(-c2ccccc2Cl)no1)Nc1cc(Cl)c(Cl)cc1Cl 32779116 SHGZOLJFZOHJRM-UHFFFAOYSA-N 463.173 6.222 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(F)cc4)cc3s2)c1 33000779 FJTKNDPVTWIENG-UHFFFAOYSA-N 465.575 6.035 0 40 JKAB COc1cc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc(OC)c1 33026427 WLASSWXTIXEPKY-UHFFFAOYSA-N 496.976 5.301 0 40 JKAB COc1ccc(-c2nc(C)c(-c3cc(O)nc(SCC(=O)Nc4ccc(F)cc4)n3)s2)cc1 33170115 OSAKYXDDRXMSMZ-UHFFFAOYSA-N 482.562 5.160 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OC 33362732 GZLIUMNPDYLYLK-NDENLUEZSA-N 466.386 6.417 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc12)Nc1ccc(SC(F)F)cc1 33659411 JCTWVUOXMLNPAQ-UHFFFAOYSA-N 465.481 5.407 0 40 JKAB O=C1N=C(Nc2cccc3ccccc23)S/C1=C\c1ccc(-c2c(Cl)cccc2Cl)o1 35038650 CTZJDUYRFZOBMS-BKUYFWCQSA-N 465.361 7.489 0 40 JKAB O=C1/C(=C/c2ccco2)N=C(SCc2cccc(Cl)c2)N1c1ccc(OC(F)F)cc1 35301654 YTVBTOMHHDRNEV-UNOMPAQXSA-N 460.889 6.212 0 40 JKAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(COc2ccc(OC(F)(F)F)cc2)o1 35686478 GNAWDHRPGXPXDT-UHFFFAOYSA-N 474.479 5.152 0 40 JKAB O=C(NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1)OCc1ccccc1 37632364 PVAVYPXDUYNCAL-RUZDIDTESA-N 489.572 5.017 0 40 JKAB Cc1ccc(-c2nnc(-c3nc(-c4ccccc4)oc3Sc3ccc(Cl)cc3)s2)cc1 41154367 ASBUCNQHLAIFCI-UHFFFAOYSA-N 461.999 7.640 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)cc1OC 48524608 OWENNRKZOWIXNV-VGOFRKELSA-N 471.376 5.770 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57254352 XKMJMTVWBXWLBQ-UHFFFAOYSA-N 451.570 5.180 0 40 JKAB O=C(N[C@H](c1ccccc1)c1ccc(Cl)cc1)[C@@H](c1ccccc1)c1cc(Cl)ccc1O 59483621 DQKBBFCGYVIECC-IZZNHLLZSA-N 462.376 6.737 0 40 JKAB CCOc1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)cc1 67206705 INWDWEFKUMRUEB-UHFFFAOYSA-N 457.555 5.498 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(C)c2cccc(Cl)c2)nc2ccsc2c1=O 67209335 FANPXQFJAIDHOD-UHFFFAOYSA-N 455.992 5.164 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1F 67216691 IXUSMTPTRSWHDY-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB O=c1c2oc3ccccc3c2nc(SCCc2ccccc2)n1Cc1ccc2c(c1)OCO2 67259787 CFGJVXHBGZGRBH-UHFFFAOYSA-N 456.523 5.255 0 40 JKAB COc1ccc2c(c1)CCC[C@@H]2CC(=O)Nc1ccc(NC(=O)[C@@H](C)n2nc(C)cc2C)c(Cl)c1 71839309 UNFUDWSCVQOILW-UYAOXDASSA-N 495.023 5.810 0 40 JKAB Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1[C@H](O)c1ccccc1 72230065 RYWOMSIWCNUCTL-OAQYLSRUSA-N 450.749 6.054 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(F)cc(F)c3)nc3ccsc3c2=O)cc1C 72328274 WNDLHOPPJNPZQE-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@H](c2nc(Nc3cccc(C(F)(F)F)c3)cc(-c3ccncc3)n2)C1 72341347 SLMBLKUYWLUYMW-SFHVURJKSA-N 499.537 6.416 0 40 JKAB C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccsc1)CC(=O)O3 79191637 XRHQUVWGGSCSKX-UPQWKRSISA-N 454.544 5.377 0 40 JKAB CCOc1ccc2cc([C@@H]3CC(c4ccc(OC)cc4OC)=NN3C(C)=O)c(Cl)nc2c1 89269876 UOUGGKXLTRHESE-QFIPXVFZSA-N 453.926 5.002 0 40 JKAB CCN(CC)[P@](/C=C1\N(C)c2ccccc2C1(C)C)(=Nc1ccc(C)cc1C)c1ccccc1 89969012 VDMNKZXYFIRGIS-ZEMWYXEOSA-N 471.629 7.987 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4ccc(F)cc4)[C@@]2(C)Oc2ccccc23)c(C)c1 100030846 UNKYJNRQDDNIAZ-UMFSSWHCSA-N 461.562 5.242 0 40 JKAB Cc1nn(-c2ccccc2)c(O)c1C(/C=C/c1ccccc1)c1c(C)nn(-c2ccccc2)c1O 100150496 QHGHLNRLBPSZIL-VHEBQXMUSA-N 462.553 5.931 0 40 JKAB CC(C)Cn1c(=O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(O)c2ccccc21 100704913 HCYXYPFHZNRZGK-UHFFFAOYSA-N 477.630 5.540 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)C(F)(F)F)[C@@H](c3ccc(Cl)cc3Cl)C2=C(O)C1 102873697 NPHHBATVWORJPC-FQEVSTJZSA-N 483.317 7.348 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)c2ccc3c(c2)[C@@H](C)C(=O)N3)n1-c1ccccc1 103437648 ZWSJLPQJAXCBNQ-GOSISDBHSA-N 484.581 5.185 0 40 JKAB O=C(O)c1ccccc1-c1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)o1 106699036 TZGTVFKANLGOGL-GRSHGNNSSA-N 474.321 6.188 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCc1ccc(Cl)cc1 107043079 JUHGYMYDDBXVPJ-UHFFFAOYSA-N 471.211 7.890 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc2Cl)c1C 107621266 DLXJABUBVLRXSQ-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB Cc1nn(-c2ccccc2)c(O)c1C(c1c(C)nn(-c2ccccc2)c1O)[C@@H](C)c1ccccc1 108423348 BRDKBOBCGHREID-IBGZPJMESA-N 464.569 6.022 0 40 JKAB Cc1cc(NC(=O)COC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)c(C)cc1Br 138721952 TVXBLKBGBQWRDB-PTRHGPIFSA-N 484.390 5.093 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)no1 138844749 SGHMAAHJNOSOHV-UHFFFAOYSA-N 493.560 5.364 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C(=O)N1Cc1ccccc1 214052831 XVJVYTQZSRAAJM-YZSQISJMSA-N 451.547 6.655 0 40 JKAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)c(Cl)c1O 222603811 CAWYIBRCNXTKMN-PZDALLCQSA-N 468.804 5.191 0 40 JKAB C[C@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222929584 KOYUAKFYJARYOK-ZDUSSCGKSA-N 489.852 5.169 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)c(C)c1 223063094 IHQVJMZCDHUHHW-DLBZAZTESA-N 495.845 5.122 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)ccc2Cl)cc1C 223183779 HLGLVPMUFBYVNB-SFHVURJKSA-N 483.033 5.737 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223189966 NULDUVXMOLWCCI-IBGZPJMESA-N 459.030 5.350 0 40 JKAB Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)N(Cc2ccc(F)cc2)C(=O)Cc2ccccc2)cc1 223205836 FAFWKFOSXCKFFM-PMERELPUSA-N 494.610 5.633 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c(C)c1 223263405 DVLBUOLXPOLYLD-UHFFFAOYSA-N 494.613 5.007 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 223332928 FVKBGWHSZSJWBT-KRWDZBQOSA-N 497.488 5.569 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1cccnc1 223476289 ASKQCGXVPLCBFK-GOTSBHOMSA-N 481.408 6.216 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 223741435 TYKDWHHWXMCOON-FIPFOOKPSA-N 490.619 5.540 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223752581 APRXFIRIXBGDSK-MUAVYFROSA-N 488.647 5.876 0 40 JKAB O=C(NCC1CCCCC1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 223763182 BGYOREXBSOGFBU-UHFFFAOYSA-N 462.615 5.392 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 223763924 XIPPJCWRKPRCFK-NEKDWFFYSA-N 474.620 5.540 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 223850041 WJQWWSXFICQNJC-PKTZIBPZSA-N 481.408 6.062 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 223874329 HWKXYFKTDDINFT-DHIUTWEWSA-N 482.392 6.531 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)ccc2C)c2ccc(C(C)C)cc2)cc1 223986867 NTHXRYPDUQDHIQ-UHFFFAOYSA-N 494.657 5.126 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)c1 224022842 VXVBBLLEEFIJRU-UHFFFAOYSA-N 496.698 5.353 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 224028353 XNJVIQPACIXBOZ-MHZLTWQESA-N 460.618 5.505 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224032129 VJIMLHURZUTLIW-JWQCQUIFSA-N 499.548 5.254 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccco3)cc2Cl)C1 224116068 GSWINEPXIDVLTD-OOADCZFESA-N 467.038 5.987 0 40 JKAB Cc1ccsc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2C[C@@H](C)C[C@@H](C)C2)c(Cl)c1 224116783 SGVKAVGUEWEEQK-JSMQRPJFSA-N 497.133 6.764 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 224141741 ZRXUOLCHFHZKLY-MUUNZHRXSA-N 456.630 5.321 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 224194896 VKQRRXKRQNAJNJ-DEOSSOPVSA-N 456.627 5.234 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)cc1 224322455 MNOSXIBPSSMWPC-CLJLJLNGSA-N 483.593 5.922 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1OC 224451467 STBQHSGSSNWZBN-NRFANRHFSA-N 493.431 5.247 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1C1CCCC1 224461848 XUMPJQOKUFXTFC-RPWUZVMVSA-N 451.039 6.446 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1COc1cccc(Cl)c1 224494520 GGTWUXJBPGTJBZ-UHFFFAOYSA-N 497.931 5.143 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1cc(C)cc(C)c1C 224615957 BBGRKRADGGMVRX-UHFFFAOYSA-N 483.992 6.512 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1CSc1ccccc1 224657603 RJJOTDVXWLQQQH-UHFFFAOYSA-N 457.979 6.301 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3sccc3C)cc2)cc1 224726640 VROJXLSREBTRSV-DNQXCXABSA-N 473.623 6.430 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224738465 RPLAZGPGQAGVQF-NRFANRHFSA-N 469.840 5.769 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C)c2C)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224800093 PMEZLTIEZQCPKD-UHFFFAOYSA-N 470.566 5.060 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224821268 NZNSVYYJOACIPZ-HXUWFJFHSA-N 456.627 5.483 0 40 JKAB CS(=O)(=O)N(CCCC(=O)NCC1=CCCCC1)c1cc(Cl)ccc1Oc1ccccc1 224871750 NTMCAJXNFWUCHF-UHFFFAOYSA-N 477.026 5.295 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccccc1 224876413 OKEQIJWEDUSIEF-SANMLTNESA-N 495.088 5.987 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878187 NAHAAJIQHAOYEZ-BJKOFHAPSA-N 476.989 5.417 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)c1 224905671 BJAYDWCFGXRKEJ-IURUZKCNSA-N 470.569 5.702 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(F)c(C)c1 224916264 XVISKXWJUSXIGG-LOSJGSFVSA-N 486.572 5.284 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)C 225097476 BDQYTOVAQQSWGQ-SANMLTNESA-N 464.650 5.754 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225213585 JJIZICZWGXPKFT-XMMPIXPASA-N 457.058 5.904 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 225242576 RGSUWLSFKHFUIH-ROUUACIJSA-N 465.034 5.683 0 40 JKAB O=C(Cc1ccc(-c2csc(-c3ccncc3)n2)cc1)Nc1cccc(Br)c1 225338133 IBQRYSHTLLCMLP-UHFFFAOYSA-N 450.361 5.816 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1cccnc1 225338252 RTBQPKRAFJMVCU-SVBPBHIXSA-N 483.641 5.848 0 40 JKAB S=C(NCCSCc1ccc(Cl)cc1Cl)Nc1cccc(Br)c1 225340297 LRZBTWBPIDKCSU-UHFFFAOYSA-N 450.254 5.976 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 225460917 WJVFETYCSWVEND-SANMLTNESA-N 497.466 6.092 0 40 JKAB Cc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922587 JSGOIGVSZPDXHW-UHFFFAOYSA-N 476.005 5.705 0 40 JKAB CN(c1ccc(CC(=O)NCc2cccc3ccccc23)cc1)S(=O)(=O)c1ccc(Cl)cc1 225985594 QVSNDVHEKMZYJS-UHFFFAOYSA-N 479.001 5.177 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1nc(Cl)cc(N2CCCCCC2)n1 225987171 RWSQNDXDTWZWAO-UHFFFAOYSA-N 492.520 6.352 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]12 248121488 FCEGSDBZPBMBJR-ITWZUIQWSA-N 491.587 5.801 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 254697458 WCGUUGGRBIKTOS-BVLARLJMSA-N 456.711 7.090 0 40 JKAB endogenous,in-man CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CCC(=O)O)CCc4ccccc4)ccc3O2)cc1 257235688 GYXQCNFYTJORNZ-JGCGQSQUSA-N 499.651 5.835 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1OC 408576485 WCBTXJRCSQQERZ-QGZVFWFLSA-N 499.032 5.449 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cc(C)ccc2C)cc1 408577925 JLKJEFAXYQHCSV-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB Cc1cc(-c2ccc(Cl)cc2)nc(SCc2nc(O)c3c4c(sc3n2)CCCC4)n1 408582428 OCLDRSRFZKCOBL-UHFFFAOYSA-N 455.008 5.987 0 40 JKAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)C(=O)NC1CCCCC1 408586851 CESJSSNBIHFVKR-AWEZNQCLSA-N 471.406 5.010 0 40 JKAB COC(=O)c1cc(-c2ccc(/C=C(\Sc3nc4ccccc4[nH]3)C(=O)O)o2)ccc1Cl 408635225 YMFHFQQWHRLDHM-ODLFYWEKSA-N 454.891 5.481 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 408664665 CWADFTXRTMIKMZ-UHFFFAOYSA-N 470.875 5.212 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(NC(=O)c4ccccc4)cc3)c3cc(C)ccc3n2)cc1 408688521 XEGNEJHROOPKHY-UHFFFAOYSA-N 487.559 6.723 0 40 JKAB Cc1ccccc1-n1nc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)nc1-c1ccc(F)cc1 408696674 DJMHYFDEKNMOME-UHFFFAOYSA-N 491.522 6.089 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2ccc(Cl)c(Cl)c2)cc1 408697366 GSWTVFYJPGTSHP-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2ccc(C)cc2C)cc1 408698571 ODUQLNRKTYUZFU-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(Cl)cc2)c1C 408699615 YFFJHMSMYDEXCR-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2s1)c1ccccc1 408750796 RVDDUVPNQHWYTJ-SJORKVTESA-N 454.573 5.101 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(CSCc2ccccc2)cc1 408784618 VECLKWAZRKGUGU-UHFFFAOYSA-N 459.352 5.977 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OC(C)C 408815142 PNZXNKFFLJFVMV-VPFMPNAISA-N 465.639 6.536 0 40 JKAB Cc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1Cl 408833767 UWHNOWGEXKWVQK-UHFFFAOYSA-N 453.394 7.196 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 408964527 STIIVZNTCADCSZ-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C(=O)N1c1ccccc1 409010330 CDUTVHGHRATOLY-BUVRLJJBSA-N 489.358 6.823 0 40 JKAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(Cl)cc1 409057211 JDXVWPOTJGTQCB-UHFFFAOYSA-N 497.831 5.154 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)cc(I)c1OCc1ccccc1 409109363 CFOZIGMHEYDVBC-UHFFFAOYSA-N 493.772 6.453 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(C)cc2)c(C(=O)Nc2ccc(C)c(C)c2)c1C 409111690 BTUSMHMVTAIPRH-UHFFFAOYSA-N 450.560 5.663 0 40 JKAB CCOC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2)c(C(=O)OCC)c1-c1ccccc1 409112713 GISPQLANLSNYDD-UHFFFAOYSA-N 487.961 5.439 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 409137491 WTGGYESYKCMTCR-LJAQVGFWSA-N 464.590 6.380 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4Cl)C3=O)cn(CC(=O)N3CCCC3)c12 409146214 KCGOKUBQDJPHLM-HMAPJEAMSA-N 494.016 5.720 0 40 JKAB O=C1S/C(=C\c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1cccc(Br)c1 409160585 UOKMIAZZNZEGTG-IDUWFGFVSA-N 492.192 5.929 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 409178453 IKDXIUPRGLAAEI-MZKUHISZSA-N 499.950 5.577 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c(Cl)c1Cl 409181195 YVQARQQJRFMOCF-CQSZACIVSA-N 479.385 5.294 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)cc2)cc1 409213526 UFPLNMBSHTTXEH-LPYMAVHISA-N 478.957 5.907 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O)c1ccc(Br)cc1 409219107 IZIOLYNYAYJJKH-LZYBPNLTSA-N 471.159 5.675 0 40 JKAB CC(C)(C)CCN1CCCCCOc2ccc(C(=O)N3CCC[C@@H](O)C3)cc2Cc2cccc(c2)C1 643575178 FPQGNPDBSAQGMS-MUUNZHRXSA-N 492.704 5.675 0 40 JKAB CCOc1ccc(CNC(=O)CN2CCCCCCOc3ccccc3Oc3ncccc3C2)cc1 643575880 RJMZTHNJQADMSW-UHFFFAOYSA-N 489.616 5.344 0 40 JKAB CCOc1ccc(CC(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@@H]2C(C)C)cc1 643584371 OMDDXDNAOLWTND-AREMUKBSSA-N 480.649 5.206 0 40 JKAB O=C(c1ccc2ncccc2c1)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643588969 NEZDRGMKMYAZPQ-UHFFFAOYSA-N 455.602 5.974 0 40 JKAB CC(C)(C)P(c1ccccc1[C@H](N[S@](=O)C(C)(C)C)c1ccc2ccccc2c1)C(C)(C)C 1857795214 VMIJVPQONBLCFF-UTONBFNKSA-N 481.686 7.685 0 40 JKAB C1CC[C@H]2[C@@H](C1)CC[C@H]1OP(N3CCC[C@@H]4CCCC[C@@H]43)O[C@H]3CC[C@H]4CCCC[C@H]4[C@@H]3[C@H]21 2356096512 XUGGIQSNYXJAIN-FXBSNMAWSA-N 473.682 8.085 0 40 JKAB O=C(NCc1ccccc1)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 673747 QPDJGJMQLRHQFQ-CVEARBPZSA-N 479.300 5.236 0 40 JKAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4cc(Cl)ccc4Cl)n3C)oc12 687511 KTCNERUVEDYSMQ-UHFFFAOYSA-N 463.346 5.275 0 40 JKAB CN(C(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)c1ccc(OC(F)(F)Cl)cc1 720021 IQROKGRCDGKGKG-UHFFFAOYSA-N 493.841 5.678 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCc3ccccc3)cc2c1 875387 VLZURVGTSGQRAR-UHFFFAOYSA-N 455.627 5.264 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)Nc2cccc(C)c2)cc1 884128 WGALRONVCKOLHW-UHFFFAOYSA-N 471.626 5.861 0 40 JKAB COc1ccc(-n2c(CNc3ccc(Cl)cc3)nnc2SCC(=O)Nc2ccc(C)cc2)cc1 900470 JABKURNQHQCDJU-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 919277 OBBZXFKKAORNOT-HNAYVOBHSA-N 462.472 5.695 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3cc(C)ccc3C)cc2c1 920212 IQGYSKNKZIYAHH-UHFFFAOYSA-N 477.655 6.004 0 40 JKAB COc1ccc(CN(C(=O)CSc2nc3ccc(OC)cc3cc2C)c2ccc(F)cc2)cc1 933007 XXIYKWGMCRLVPI-UHFFFAOYSA-N 476.573 6.025 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(CC(=O)c2ccccn2)c2cc(Br)ccc21 1320460 CEIOKSURLALVSR-AREMUKBSSA-N 493.401 5.283 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(F)cc1F 1400896 MUBWFWVKHLZDLH-UHFFFAOYSA-N 471.312 5.106 0 40 JKAB CCCCN(CCCC)C(=O)CSc1nc(N)c2c3c(sc2n1)CO[C@](C)(CC)C3 1768742 SHPXQSZFKGDGEN-JOCHJYFZSA-N 450.674 5.036 0 40 JKAB CC(C)(C)c1ccc(C(=O)Oc2c(Br)cc(Br)c3cccnc23)cc1 2057731 XKPHBILBXXXANN-UHFFFAOYSA-N 463.169 6.277 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(c2cccc(Br)c2)C4)cc1 2113114 KCEYWWDIDAXPPK-UHFFFAOYSA-N 464.315 5.588 0 40 JKAB biogenic Cc1ccccc1OCCOc1c(Cl)cc(/C=C2/N=C(c3ccccc3)OC2=O)cc1Cl 2180123 MHWZDOXUTPDVGU-RCCKNPSSSA-N 468.336 6.104 0 40 JKAB CCCCCSc1nnc2n(CCCCC)c3c(c(=O)n12)[C@](C)(CC)Cc1ccccc1-3 2246801 YVHDEBKFQSRAJW-AREMUKBSSA-N 452.668 6.254 0 40 JKAB CCCCn1c(NC(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c2nc3ccccc3nc21 2278354 QZXMLIKSVBFYJU-UHFFFAOYSA-N 450.926 5.467 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)c1 2443847 ONBVAEWQQJMWTK-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 2621468 KROMFVIPANBVTF-UHFFFAOYSA-N 465.358 5.079 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)sc2c1CC[C@@H](C)C2 2737706 BRYGGDMFUJFRER-MRXNPFEDSA-N 470.594 6.435 0 40 JKAB CCCc1ccc(OCC(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OC)cc1 2889758 OLVGPTRIIRLHOC-UHFFFAOYSA-N 488.403 5.934 0 40 JKAB O=P1(Nc2ccc(I)cc2)C=C(c2ccccc2)OC(c2ccccc2)=C1 3164048 YIHVPMSNFUAIFT-UHFFFAOYSA-N 485.261 7.009 0 40 JKAB CC(=O)c1ccc(OCCCC(=O)N(Cc2ccccc2)c2nc3c(C)cccc3s2)cc1 3336780 OSXKELKSUIOTRB-UHFFFAOYSA-N 458.583 6.200 0 40 JKAB Cc1cc(C)c(NC(=O)CCCSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c(C)c1 3370540 ZECDGTVYEOHRHX-UHFFFAOYSA-N 463.628 6.088 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccncc1 3371721 OWYABIXTYGGVLH-UHFFFAOYSA-N 461.805 6.890 0 40 JKAB COc1cccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)c1OC 4786652 FOVXDJVTKSVFKB-HSZRJFAPSA-N 474.948 5.635 0 40 JKAB CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2C[C@@H](C)C[C@H](C)C2)[C@H]1c1ccccc1 5941530 KOIUJMIYGWCUPH-LLJLJFOGSA-N 478.687 5.719 0 40 JKAB O=S(=O)(c1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)N1CCCCC1 6242285 SSMORSRGAFXIPD-UHFFFAOYSA-N 497.447 7.050 0 40 JKAB CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CCn2nc(C)cc2C)c2ccc(C)cc2)cc1 6601528 IUVCLRRZBKJYOL-HHHXNRCGSA-N 490.648 5.286 0 40 JKAB CCn1c(CNc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1 6878348 VMXWNXATCCPOCJ-UHFFFAOYSA-N 478.405 5.150 0 40 JKAB CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc12 8439224 URVZODXXLXOZDA-UHFFFAOYSA-N 456.347 5.806 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)c1C 8439982 WBGBMEYFZXCTNH-CYBMUJFWSA-N 468.431 6.160 0 40 JKAB Cc1ccc([C@]23C[C@H](C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)[C@@H]3Oc2ccccc2)cc1 8452084 IXHRDQVXIDVSPC-XHKJCOGHSA-N 488.587 6.124 0 40 JKAB COc1ccc(CN[C@@H]2C=C[C@@H](c3c(C)nn(-c4cccc(Br)c4)c3C)C2)cc1 8624122 AQBGSUBVFNNOQT-TZIWHRDSSA-N 452.396 5.462 0 40 JKAB biogenic,in-vitro Cc1occc1-c1nnc(SCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)n1-c1ccccc1 8720436 RXHLIZLUPKZEDQ-UHFFFAOYSA-N 494.642 5.535 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1ccccc1-c1ccccc1 8750410 OESRUBWGEDRHCQ-QGZVFWFLSA-N 458.562 6.205 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3c(C)cccc3C)c(S(=O)(=O)c3ccccc3)c2N)c(C)c1 8756841 DHPMCTLBBORXRN-UHFFFAOYSA-N 490.650 6.371 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 8830936 NAKPLEROAANXGU-UHFFFAOYSA-N 486.911 6.623 0 40 JKAB COc1cc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2Cc2ccc(C)cc2)ccc1O 8845215 PXBRNVLAKSZVPN-AREMUKBSSA-N 489.959 5.512 0 40 JKAB CCc1ccc([C@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)cc1 8845510 NLGVXRSWLNJJRJ-NDEPHWFRSA-N 481.596 5.758 0 40 JKAB Cc1cc(-c2ccccc2)nc(Oc2ccc(C(C)(C)C)cc2)c1S(=O)(=O)c1ccc(Cl)cc1 8855501 CYADXBJHSMBOOB-UHFFFAOYSA-N 492.040 7.633 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3cc(Br)ccc3Cl)sc2c1 8903145 DCGKUWULTWKZIK-UHFFFAOYSA-N 467.772 5.921 0 40 JKAB CCOc1cccc2cc(C(=O)Nc3ccc(Br)cc3C(=O)c3ccccc3Cl)oc12 8960768 JBKXXEDKVADSOF-UHFFFAOYSA-N 498.760 6.731 0 40 JKAB Cc1cc(C)c2nc(NC(=O)c3cc(Br)ccc3I)sc2c1 8989904 XTUMVYJDULHUKV-UHFFFAOYSA-N 487.160 5.533 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@]2(CCC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 9046921 NHSPJWCREJJWJG-AREMUKBSSA-N 475.017 6.463 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3F)nc(SCc3cccc(Cl)c3)c1C2 9116465 CRXIZBDAQJCBRX-UHFFFAOYSA-N 479.964 6.121 0 40 JKAB COc1ccc(Oc2cncnc2-c2ccc(OCc3ccc(Br)cc3)cc2O)cc1 9129855 CHNXXDVFLMKKHX-UHFFFAOYSA-N 479.330 5.992 0 40 JKAB biogenic COc1cc(NS(=O)(=O)c2ccc(C)cc2)c([C@@H](c2ccccc2)c2ccc(C)o2)cc1OC 9144987 DFBYJONMLNAAAF-HHHXNRCGSA-N 477.582 5.895 0 40 JKAB Clc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4c(c3)OCO4)=NN21 9159174 MMJAEQLOKPMUPY-WMZHIEFXSA-N 483.749 6.074 0 40 JKAB CCOc1ccc(-c2cc(C(=O)NCc3ccccc3)c3c(-c4ccc(C)cc4)n[nH]c3n2)cc1 9228184 KKUXXWOENVGNOQ-UHFFFAOYSA-N 462.553 5.929 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 9237320 FYYACNQOJCPHQJ-XCZPVHLTSA-N 495.450 8.195 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1 9238153 PVDTUTJNZCWUJR-NHCUHLMSSA-N 495.530 5.670 0 40 JKAB COc1cccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(Cl)c2)c1 9250225 PTQZZOZMWAYTLN-UHFFFAOYSA-N 455.967 5.344 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)N1c1cccc(Cl)c1 9296686 YXMCHTDUCQWYIM-CIAFOILYSA-N 456.350 6.813 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5C)nc4c32)cc1 9348886 NXZVMMOQXQAQAQ-RUZDIDTESA-N 470.532 6.547 0 40 JKAB O=C(Nc1cc2ccccc2cc1NC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 9354571 MQVOQEYGMRDLCX-UHFFFAOYSA-N 482.668 7.150 0 40 JKAB COc1ccc(Nc2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2)cc1 9373678 TZOMIXCAEAHZCP-UHFFFAOYSA-N 456.365 5.328 0 40 JKAB CC[C@H](c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)n1Cc1ccccc1)N(C)C 9375483 ZBPWHZBIZZMNAA-RUZDIDTESA-N 491.705 5.797 0 40 JKAB COc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2cccc(Cl)c2)cc1 9390820 KZEGLJCSKLVCIS-UHFFFAOYSA-N 482.968 5.291 0 40 JKAB CCOc1ccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1 9404419 LEUZOEPDFOGTRY-JOCHJYFZSA-N 465.937 5.138 0 40 JKAB CC[C@@H](c1nnc(SCc2nc(-c3ccccc3Cl)no2)n1Cc1ccccc1)N(C)C 9500678 MZCYKQCQVYLOBH-IBGZPJMESA-N 469.014 5.335 0 40 JKAB Cc1nn(C)c(C)c1NC(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 9512748 JOESCLPIEYPIFM-UHFFFAOYSA-N 466.592 5.155 0 40 JKAB COc1cc(CNC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)ccc1OCc1ccccc1 9534453 NERHKGVTPMCYQJ-QHCPKHFHSA-N 482.989 5.047 0 40 JKAB Cc1noc(C)c1COc1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 9619162 MZAQPTTXIBIBMS-UHFFFAOYSA-N 482.842 5.338 0 40 JKAB Cc1c(Cl)cnc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1Cl 9632887 JJJMYTSVFQUBGE-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)Sc4nnc(-c5ccco5)o4)cc3)sc2c1 9666353 JCHFPHMFJWIWKZ-CQSZACIVSA-N 462.556 6.034 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccccc3)[nH]c3ccccc23)N1CCc1ccc(Cl)cc1 9669306 DSHFMOUTUZDZOY-LJAQVGFWSA-N 462.980 7.276 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c(C)n1CC(F)(F)F 9669900 OXJRBTMHWWQKQM-SFHVURJKSA-N 496.530 5.219 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccccc2Cl)cc1 9679167 PMIDRWNGQCDSLC-QHCPKHFHSA-N 478.777 6.551 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)cc1Cl 9750542 OSKPUIIWJIYHQF-INIZCTEOSA-N 483.977 5.014 0 40 JKAB CC(=O)n1nc(NCc2ccc(Cl)cc2Cl)nc1NCc1ccc(Cl)cc1Cl 9847148 WXNCXIFFFAPWHD-UHFFFAOYSA-N 459.164 5.776 0 40 JKAB C[C@@H](Nc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1)C(=O)Nc1ccccc1 9908118 PPJXXIQWSTYAOV-OAHLLOKOSA-N 461.476 5.076 0 40 JKAB COc1ccc(-c2csc(N(C(=O)NC3CCCCC3)C3=NCCCCC3)n2)cc1OC 10166045 SPTGZRKTGFKFQP-UHFFFAOYSA-N 456.612 5.649 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1Cl 10326965 XXUDOCJMYYLBGD-MRXNPFEDSA-N 470.978 5.049 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCSCc3cccc(Cl)c3)c2)cc1 10329874 AKHGWOUJUVUVRQ-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)c(C)c1 11369959 AWHILQZKSFIOJX-KRWDZBQOSA-N 478.549 5.244 0 40 JKAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)cc1 11407323 XSZXXGSQWZWLKJ-GOSISDBHSA-N 483.547 5.373 0 40 JKAB COc1cccc(-c2cc(-c3cc(Br)cs3)nc(-c3ccc(C(F)(F)F)cc3)n2)c1 12371614 MDXYNZCCVKPBSO-UHFFFAOYSA-N 491.332 7.329 0 40 JKAB O=C(Nc1ccc(Cl)cc1NC(=O)c1cccc(OC(F)F)c1)c1cccc(OC(F)F)c1 12578266 KEJGOQBKOPJESX-UHFFFAOYSA-N 482.817 6.047 0 40 JKAB COc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3Nc3c2c(=O)oc2ccccc32)c1OC 12589265 MSFNAIXFYIIQOW-QHCPKHFHSA-N 465.509 5.542 0 40 JKAB C[C@@H](Sc1ncnc2scc(-c3ccc(F)cc3)c12)C(=O)Nc1ccc(N2CCOCC2)cc1 12607181 XGCMIQCKDBRXQG-MRXNPFEDSA-N 494.617 5.453 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1ccccc1 12705378 CAJAUTSMZIDNFK-LJAQVGFWSA-N 495.598 6.658 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)Nc3ccccc3Cl)cc2c1 12706964 RIRHCPBNMHCTNQ-UHFFFAOYSA-N 463.940 6.117 0 40 JKAB CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1 12790248 QQFHALYVJKHULL-UHFFFAOYSA-N 481.763 5.207 0 40 JKAB CCN(Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)Cc1ccc(Br)s1 12800530 LFEABHABNLQVQR-UHFFFAOYSA-N 460.422 5.498 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)CN(CCCc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12879440 XYWSVNIUEPYGSY-DICHSLLOSA-N 491.635 5.395 0 40 JKAB biogenic CCOc1ccccc1NC(=O)[C@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1ccccc1OC 13059885 OIDXOZSVUJFAGE-CUNXSJBXSA-N 458.558 5.525 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccccc3F)n(-c3ccccc3)c2=S)cc1OC 13069283 MDEFDHTTZVBCOC-UHFFFAOYSA-N 464.566 5.316 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)Nc1ccc(N2CCOCC2)cc1 13113025 ILAAUIWGMWZULP-HXUWFJFHSA-N 485.609 5.965 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1Cl)C(=O)N(C)c1ccccc1 13116880 ZOWIIHUNYHVXRK-KRWDZBQOSA-N 463.990 5.242 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(C)n12)C[C@H](C)CC4 13499681 XPYDCLNTVSAGNS-CYBMUJFWSA-N 451.621 5.065 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500990 GLXCASIMDXENFB-MUUNZHRXSA-N 498.675 5.914 0 40 JKAB Cc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@@H]4c2ccco2)cc1 13557294 QJIHIFSVHAMKIO-QFIPXVFZSA-N 460.497 5.473 0 40 JKAB CC[C@@H](C)NC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584316 KLFFSMDXXPCNRI-CQSZACIVSA-N 451.013 5.049 0 40 JKAB CCOc1ccc(-c2c/c(=N\c3nc(-c4ccc(OC)cc4)c(C)s3)c3ccccc3o2)cc1 13718363 PNKYORSSSBWRAP-RMLRFSFXSA-N 468.578 7.171 0 40 JKAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 14269489 KAJLVOMTQAGDNM-UHFFFAOYSA-N 470.598 5.323 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc5c(Cl)cccc45)c3)nc2c1 14272223 GOENMSCYNPXFDM-UHFFFAOYSA-N 461.348 7.770 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccccc1Cl 14372976 NPRBAYFPOYRIDY-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc(C(F)(F)F)ccc1Cl 15911037 HBFUBWWSYVYXFF-UHFFFAOYSA-N 488.837 5.015 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12 16033854 PIDIKGQVSUCSGW-LNEBKTTKSA-N 460.986 5.159 0 40 JKAB CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 16042262 UCCAZCCUFHIHGU-JOCHJYFZSA-N 497.613 5.244 0 40 JKAB biogenic Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 16284511 NCJGDJWBVXZBRF-UHFFFAOYSA-N 486.000 5.591 0 40 JKAB C[C@@H](NCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12)C12CC3CC(CC(C3)C1)C2 16576106 NQVLFNJRTJPNHR-QYNNZWMWSA-N 494.506 8.420 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1)c1ccc2c(c1)OCCO2 16680212 VWDQYEZAMDLJFR-LBPRGKRZSA-N 487.990 5.345 0 40 JKAB O=C(CSc1nccn2nc(-c3cccc4ccccc34)cc12)N1CCN(c2ccccc2F)CC1 16841191 PFDYGJXODOUYEA-UHFFFAOYSA-N 497.599 5.130 0 40 JKAB CCc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(OC)cc4)C3)nc3ccccc32)cc1 16902444 PBOBHCVIFVCSKP-OAQYLSRUSA-N 455.558 5.207 0 40 JKAB CC1(C)CC(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)c(=O)n(-c3ccccc3)c2C1 16957069 XGBCJNDDVIHDMV-UHFFFAOYSA-N 490.603 5.835 0 40 JKAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)c(C)c2)c1 17250526 DFZVAIQFBXADLN-UHFFFAOYSA-N 483.391 5.554 0 40 JKAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccco3)cc2c1 19220771 FGFJTFWSVUFVPK-MHZLTWQESA-N 494.599 5.323 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Br)c(C)c3)cc2Cl)cc1 20112602 MBLQUODPPVCGMC-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB CCOC(=O)c1nnc2c(-c3cccc4ccccc34)c(C)nn2c1CSc1ccc(Cl)cc1 20633632 YIDIYSGVHRRHTA-UHFFFAOYSA-N 489.000 6.375 0 40 JKAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nnc(COc3ccccc3Cl)n2C)cc1 21277125 NZNIHRCTGDUQMN-OAHLLOKOSA-N 472.998 5.006 0 40 JKAB CCOc1cc(/C=C/C(=O)O)c(Br)c(Br)c1OCc1ccccc1Cl 22077364 CKVCPCSUTMSLSR-BQYQJAHWSA-N 490.575 5.941 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 22276571 QFHCWIVSTSGFIT-UHFFFAOYSA-N 466.603 5.351 0 40 JKAB O=C(Cc1nc(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cs1)NCc1ccccc1 22525982 XSMBQIDJNNBNPK-VQHVLOKHSA-N 461.370 5.065 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3n2)cc1Cl 22534593 VHDHKUCEUDAENR-UHFFFAOYSA-N 452.770 5.330 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3ccc(C)cc3o2)ccc1Cl 22739008 SFJPUDSGOGEHCO-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB O=C(Nc1ccccc1Cl)c1cc(C(F)(F)F)cc(C(=O)Nc2ccccc2Cl)n1 22996521 ARZUZSLJZBRMAK-UHFFFAOYSA-N 454.235 5.912 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)N3CC[C@@H](C)Sc4ccccc43)o2)c1 27756168 CIAUPKZSBYJCRN-QGZVFWFLSA-N 455.605 5.275 0 40 JKAB CCOc1ccc(-c2noc(CCC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3CC3)n2)cc1 30300101 GWHBFZIITVFIGR-UHFFFAOYSA-N 459.468 5.278 0 40 JKAB CC[C@]1(C)Cc2nc3sc4c(=O)n(Cc5ccc(Cl)cc5Cl)cnc4c3cc2CO1 32090467 CZLDZLJYGWPDMJ-JOCHJYFZSA-N 460.386 5.603 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1Cl 32126226 UJZHCKKKUZGNBN-UHFFFAOYSA-N 460.795 5.782 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 32126787 QCBZYJGKKUEMLS-UHFFFAOYSA-N 483.549 5.792 0 40 JKAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(SC)cc1 32623773 SALYMEOEGTZGPF-JOCHJYFZSA-N 471.022 5.445 0 40 JKAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(Cl)cc1)N2c1cc(C(F)(F)F)ccc1Cl 32639674 ATTHZVOVBYUFEF-DOTOQJQBSA-N 495.375 5.287 0 40 JKAB CCOC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2ccccc2[C@@H](C)CC)n1Cc1ccccc1 32829308 XKWNUBVXCXLZKO-RBUKOAKNSA-N 480.634 5.065 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(Cn3cnc(-c4nc(-c5cccc(F)c5)no4)c3)cc2)cc1 32974698 WZWKWSDZRXVNOV-UHFFFAOYSA-N 495.558 6.337 0 40 JKAB CCOC(=O)c1ccc2nc(-c3cccc(OC)c3)cc(OCC(=O)Nc3c(C)cc(C)cc3C)c2c1 32985722 FXXFYBIMVWNIBC-UHFFFAOYSA-N 498.579 6.030 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)Nc5cccc(Cl)c5)cc4s3)cc(=O)n2o1 33267252 UUACWMOJIQYVFG-UHFFFAOYSA-N 497.989 5.795 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](c1ccccc1)N1CCC[C@H](C)C1 35529705 IYTJUHDUNCFUMJ-YADARESESA-N 462.615 6.004 0 40 JKAB Cc1ccc(-c2onc(C)c2C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)cc1 35672307 KVNHYFWMPAHAIN-UHFFFAOYSA-N 470.912 6.841 0 40 JKAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 38772499 VDCNNZDSQFEGBU-QHCPKHFHSA-N 452.576 5.209 0 40 JKAB CCCn1c(Sc2nc(C)nc3scc(-c4cccs4)c23)nnc1-c1ccncc1 40023324 OQIASMSYODBXBF-UHFFFAOYSA-N 450.618 5.943 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1cccc(C(F)(F)F)c1 67216168 HWPYVSPYPYVYPS-UHFFFAOYSA-N 479.480 5.336 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)N(C)c4cccc(Cl)c4)nccn3n2)cc1 67290545 FNPUKHZUBZQFCD-UHFFFAOYSA-N 452.967 5.204 0 40 JKAB CC(C)CCn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccccc2c1=O 73679840 ONKUEXYPBKFXQH-UHFFFAOYSA-N 474.508 5.804 0 40 JKAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1 96035922 BNWXTFNFBXVCSM-UHFFFAOYSA-N 454.401 5.339 0 40 JKAB O=C(CSc1nnc(C2CC2)o1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 96892616 PTECMDPURARXSD-WTQZJKDZSA-N 470.598 5.862 0 40 JKAB COc1cccc(Nc2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3ccc(OC)cc23)c1 100894320 KEGBANBLHHKYNC-UHFFFAOYSA-N 454.935 5.482 0 40 JKAB COc1cccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)c1 102717125 UVODFNMMKBSSJD-HHHXNRCGSA-N 452.554 6.802 0 40 JKAB COc1ccc(/C=C2\CCCC3=C2N=C(SC)N[C@H]3c2ccc(OC)cc2OC)c(OC)c1 102901856 QUZWBUFLWFEYCL-RFDVBBEPSA-N 466.603 5.606 0 40 JKAB O=C1/C(=C/Nc2ccc(SC(F)F)cc2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 102957440 PDARCICELYEMEN-DEDYPNTBSA-N 490.453 6.660 0 40 JKAB COc1ccc([C@@H]2C=C(Nc3cccc4ccccc34)C(=O)N2c2cccc3ccccc23)cc1OC 103685000 KAPKNAPPSJYJKN-LJAQVGFWSA-N 486.571 7.094 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Br)ccc2Br)nnc1-c1ccccc1 107574922 ZVBJYXXZTZLLLS-UHFFFAOYSA-N 496.228 5.221 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)[C@@H]1OC(C)=O 123253169 OFAGQSDJVOSJMA-HMICKEJOSA-N 486.737 7.501 0 40 JKAB CSc1cccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)c1 143606967 WANSQXGSMDQQAJ-UHFFFAOYSA-N 454.617 5.168 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 216376315 FICZYPMJNYNUQM-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 222540887 QXSVJVUUQAVAQU-QHCPKHFHSA-N 452.982 5.204 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222590953 MNEFMXSCPDORPB-HSZRJFAPSA-N 473.375 5.061 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 222968767 MJDBMAGYXKATIL-GOSISDBHSA-N 491.503 6.556 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 223009754 AUPDLJWMWBDSRW-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 223166150 RDBVTOMGGMGEPR-MUUNZHRXSA-N 486.656 5.448 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223216083 CGOLYMWAPBVNAO-VWLOTQADSA-N 499.655 5.611 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 223492363 HKNNCTDMOMOKGZ-RUZDIDTESA-N 466.984 5.188 0 40 JKAB COc1ccccc1CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223492578 BHVCEVDBKOFCKW-PMERELPUSA-N 496.582 5.463 0 40 JKAB COC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2OC)ccc1C 223884157 ZLGJLWXGCZZYQN-UHFFFAOYSA-N 461.923 5.037 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 223947774 LVBRMYLCGRNJFN-QHCPKHFHSA-N 477.070 5.555 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223963525 VHXAHPXTOUVMGJ-IBGZPJMESA-N 491.459 5.937 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223987273 BBNQXHKUQRSEOR-SVBPBHIXSA-N 481.625 5.625 0 40 JKAB Fc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224028403 UWMMCYIUYRYFSF-RPWUZVMVSA-N 459.502 5.387 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1Cl 224073468 WFYMHDAWPYRIKY-RPBOFIJWSA-N 497.064 5.854 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccc2ccccc2c1 224317236 YWDZXUCIPTYTBQ-UHFFFAOYSA-N 470.544 5.529 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224356261 XSIUZLKORLCAOC-AREMUKBSSA-N 477.048 5.746 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 224405003 INSNWQVVXABPFB-XMMPIXPASA-N 456.627 5.234 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 224415290 VYDACYGTGKFDRI-MRXNPFEDSA-N 485.452 5.555 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224447151 XIAXGOPJWHLZEU-BJKOFHAPSA-N 463.965 6.620 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccccc1Cl 224478637 DEHBNRBCICKTJH-UHFFFAOYSA-N 478.745 6.472 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccccc2-c2ccccc2)S(C)(=O)=O)cc1 224904152 FBHMBJDXHHMIQY-HSZRJFAPSA-N 492.685 6.266 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)c1 225055877 PYSVAAUGTUHAOT-CLJLJLNGSA-N 498.608 5.515 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 225128003 CZHWTLRQKSLAGL-SFHVURJKSA-N 493.500 6.342 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1C 225155677 RHXLNLWRRIYSFZ-CLJLJLNGSA-N 475.662 5.915 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 225178442 AWCSQSNNLYIQLP-VWLOTQADSA-N 471.041 5.755 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 225242543 RGSUWLSFKHFUIH-MSOLQXFVSA-N 465.034 5.683 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 225284475 YJKFYEQZRIRVHI-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 225335807 JEPWLAMAZDNRJX-ZWKOTPCHSA-N 465.421 5.321 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 225357182 YRSXAPQUEMBIHV-OAQYLSRUSA-N 485.452 5.699 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 225519051 VPULOGHSLIJOBS-WIOPSUGQSA-N 482.665 5.447 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1 225532913 RDONHWJCQKMBBN-SVBPBHIXSA-N 481.625 5.182 0 40 JKAB Cc1ccc(Cn2c(SCc3nc(-c4cccc(Cl)c4)no3)nc3ccccc3c2=O)cc1 225537839 VUKKVMAMKWKRMJ-UHFFFAOYSA-N 474.973 5.749 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 225539966 VVJUNXLVSZVOBN-SANMLTNESA-N 479.020 5.194 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(F)(F)F)c2)c2cc(C)cc(C)c2)cc1 225569513 PLJQZBIHNMQEJJ-UHFFFAOYSA-N 490.547 5.142 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225641425 ZQNJEXGZKYWKHD-VWLOTQADSA-N 493.047 5.402 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 225692074 ICPPPGRRFZQIRQ-GOSISDBHSA-N 465.034 5.541 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 225740721 USWIUYNZMSYFHJ-YWZLYKJASA-N 485.839 5.748 0 40 JKAB Cc1cccc(C(=O)N2CCCc3cc(C(=O)Nc4cccc(-c5csc(C)n5)c4)ccc32)c1 226092087 SLMQHKGGEHZBTG-UHFFFAOYSA-N 467.594 6.272 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@H]2C 226094172 SSDSQPKRIWBABE-GFCCVEGCSA-N 490.195 5.513 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc(OCc5cccc6ccccc56)cc4)Oc4ccccc4[C@H]3C2)cc1 245241861 SALKSWRNOFLINR-CWTKIQHKSA-N 496.610 7.970 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(C(=O)O)CC[C@@]23C)C1(C)C 253492852 RIXNFYQZWDGQAE-XNHQIJDLSA-N 498.748 7.804 0 40 JKAB biogenic CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2CC[C@]2(C)[C@H](OC(=O)c4ccccc4)CC[C@H]32)C1 253612202 BRNCZORGZCWDRZ-VDHDSGSSSA-N 452.591 5.365 0 40 JKAB COc1cccc(CN(C(=O)COc2ccc(Cl)cc2C(=O)O)[C@H](C)c2ccccc2)c1 257282337 OTIZDORKZGAWSV-QGZVFWFLSA-N 453.922 5.216 0 40 JKAB O=C(c1ccc(Cc2ccccc2F)nc1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257313772 UUBKZNNKULWGAG-QFIPXVFZSA-N 473.523 5.549 0 40 JKAB CCOc1cc(C(=O)NCc2ccccc2)cc(Br)c1OCc1ccc(C)cc1 408553855 PXAKWYHJCPJCQN-UHFFFAOYSA-N 454.364 5.665 0 40 JKAB COc1cc(CNc2ccc(Br)c(Cl)c2)cc(Cl)c1OCc1cccc(F)c1 408555622 GQIWLDJFOBKZSM-UHFFFAOYSA-N 485.180 7.095 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)Nc1cccc2ccccc12 408562519 QNNGEEKAKFPPPB-UHFFFAOYSA-N 484.936 5.451 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)C2CCCCC2)cc1OC 408585175 CDHILQWLTUFOTK-UHFFFAOYSA-N 488.650 5.098 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cccc1C(C)C)c1ccc(C)c(C)c1 408585475 FMKGZEVIVRQVOH-UHFFFAOYSA-N 494.657 5.886 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCC(=O)Nc2ccc(Cl)cc2)c(Cl)c1 408603589 BVIIZAAWIZVPQP-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB COc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 408608340 LEYNBRJJFJNTTL-UHFFFAOYSA-N 499.361 5.094 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(-c2cccc(C(F)(F)F)c2)o1 408609007 NJKNNPBQCVECMQ-NRFANRHFSA-N 472.488 5.459 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)N[C@@H](C)c1ccccc1 408667352 QKXQNPAOKWHESX-BVVSVSJTSA-N 465.590 5.338 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1cccc(Cl)c1 408677189 QKTOBCSETLEGHA-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc3ccccc3c2)nc1-c1ccc(Br)cc1 408699511 XJIMSQPXMRFLDI-UHFFFAOYSA-N 483.369 6.411 0 40 JKAB COC(=O)c1ccc(C)c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408704301 LNEYASMFQZFYKB-RUZDIDTESA-N 495.000 5.462 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc(C)c1Cl 408706201 XBVGETJEFCXUPH-INIZCTEOSA-N 493.412 5.817 0 40 JKAB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C(=S)N3CCOCC3)c2-c2ccccc2)cc1 408743097 ZGHVHXWASTWUDU-UHFFFAOYSA-N 496.632 5.996 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NC(C)(C)C)cc1 408773747 XBHKMFUIEXMHRS-UHFFFAOYSA-N 471.022 5.572 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CSc2ccccc2)cc1 408914684 XDUMPOAOXFWZPI-UHFFFAOYSA-N 462.467 6.949 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)cc2)N[C@@H]1c1cccc(Cl)c1Cl 408992561 UCRBBFRQPSHEHD-LJQANCHMSA-N 469.821 6.418 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(Cl)c1OCc1ccccc1F 409074364 QEGGKFCZLMYLES-MDBUFAAASA-N 493.940 5.055 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409083097 RWTJVZRXRAFFFT-BKUYFWCQSA-N 489.399 6.197 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(C)c3)n(-c3ccc(F)cc3)c(=O)c2c1C 409119116 QQNWTRPGDZLEAQ-UHFFFAOYSA-N 481.618 5.886 0 40 JKAB Cc1c(/C=C2/SC(=O)N(CC(=O)O)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl 409130616 IMRNFSQAQBZHIY-DJKKODMXSA-N 475.353 5.426 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1I 409141602 JERDHWJNEXUKQK-XMHGGMMESA-N 493.366 5.359 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)ccc1C 409216934 MLTJINAYCMLPLC-CAOOACKPSA-N 495.782 5.095 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cc2cc(Cl)ccc2o1 409341680 FZXQSJKPPKGSSA-UHFFFAOYSA-N 481.792 6.402 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1C 409346044 MFOBCFUYRLFZKE-UHFFFAOYSA-N 493.658 5.162 0 40 JKAB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4cccc(C)c4)C3=O)c3ccccc32)o1 409393302 PWBHGHBNUBLYJZ-CFRMEGHHSA-N 486.549 5.614 0 40 JKAB O=C(C[C@H](c1ccc(Cl)cc1)n1cccc1)NCC1(Cc2nnc3ccccn23)CCCCC1 524734415 CJFNCKVCQLMUGO-HSZRJFAPSA-N 476.024 5.473 0 40 JKAB CC1(C)Oc2ccc(Oc3ccccc3)cc2[C@H]2O[C@@H](CCc3ccccc3)[C@H](C(=O)O)C[C@@H]21 585265136 WOJFCYXYSZYZCC-DPRQWMOBSA-N 458.554 6.430 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCCn4ccc(C)n4)cc3)C2)c1 585273793 QUSIGPYJBWVORZ-HHHXNRCGSA-N 484.040 5.028 0 40 JKAB CCOc1ccc(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4ccccc4F)C[C@H]3C(C)C)c2)cc1 585291814 DNGMCYFTJWSCCI-NBTVYNQOSA-N 491.603 6.759 0 40 JKAB CCN1CCCCCCN(C(=O)CC2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581990 HFSBBPULQLPNBZ-RSXGOPAZSA-N 454.655 5.822 0 40 JKAB CCCCOc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Cl 1775977547 IXCBFCDBYKDJFS-UHFFFAOYSA-N 499.076 5.615 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCc3ccc(OC)cc3)cc2Cc2cccc(c2)C1 2037949538 VQJAYKUFLNFKSC-UHFFFAOYSA-N 486.656 5.991 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3nn(-c4ccc(Br)cc4)nc3c2)c1 677436 SXUILGTWRPKLAT-UHFFFAOYSA-N 479.378 5.632 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 778413 JCLFVFYBVDIWAP-UHFFFAOYSA-N 477.369 5.583 0 40 JKAB O=C(NC1CCCCC1)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 845340 JSDYNQIYFSJUMB-UHFFFAOYSA-N 457.283 5.784 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 869857 NYVGWGGORIGBNJ-UHFFFAOYSA-N 452.223 5.369 0 40 JKAB CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 899009 NMNCSUXRAOSHSS-UHFFFAOYSA-N 473.602 5.376 0 40 JKAB Cc1ccc(C(=O)O)cc1N1C(=O)c2ccc(Oc3ccc(Br)cc3)cc2C1=O 1267231 MKAIMXJXSJTVFM-UHFFFAOYSA-N 452.260 5.049 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@H](c2cccc(F)c2)N(c2ccc(Br)cc2)C3=O)cc1 1404612 YABVJUILBVOPKY-DEOSSOPVSA-N 492.348 6.127 0 40 JKAB Clc1ccccc1C(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1 1681614 VSSWYJTZJDGMDU-UHFFFAOYSA-N 457.070 8.143 0 40 JKAB CCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)cc1OC 1744780 CHEXAKKFOKKEEE-ONOODXEBSA-N 457.592 5.499 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(-c2ccccc2F)o1 1805053 VENGHWQAQPIPAM-UHFFFAOYSA-N 457.958 5.856 0 40 JKAB CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 1916418 QAMCGMBWXKAEEQ-UHFFFAOYSA-N 479.827 6.541 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1cccc2c(Br)cccc12 2081688 ZFHTXVIWOIOJNP-UHFFFAOYSA-N 493.360 7.816 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc(C(C)=O)c1C 2081737 OQQRDCNARFAUFS-UHFFFAOYSA-N 472.566 6.212 0 40 JKAB CCOc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@@H]2c2ccc3c(c2)OCO3)cc1 2137327 MNIUNTIYBRXBBA-RUZDIDTESA-N 463.921 5.395 0 40 JKAB COc1cc([C@H](Nc2ccccc2)[P@@](=O)(OC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC 2265392 ZXJAGBYSAQFYHH-URNDWHGUSA-N 498.560 5.918 0 40 JKAB COc1ccc(Nc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1C(=O)N1CCCCC1 2367452 SCXVLXCGVBVLJG-UHFFFAOYSA-N 452.558 5.984 0 40 JKAB CC(C)c1nc2sc3c(N(CCO)Cc4ccccc4)ncnc3c2c2c1COC(C)(C)C2 2413641 MIJUZVMNHQWARE-UHFFFAOYSA-N 462.619 5.213 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Cl)c2)s1 2431248 ZCYSACWICLCOMR-IBGZPJMESA-N 451.935 5.246 0 40 JKAB C[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)CCC3)n1-c1ccc(F)cc1)N1CCCCC1 2650522 JFOBHXWBUGTTBZ-SFHVURJKSA-N 479.625 5.173 0 40 JKAB O=C(COc1cccc2c1CCN(Cc1ccc(Cl)cc1)C2=O)Nc1ccc(Br)cc1 2716462 AFMQFUOAOSYKHU-UHFFFAOYSA-N 499.792 5.319 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1sc2cccc(Cl)c2c1Cl 2770641 PEAFPSPRIFBHRU-UHFFFAOYSA-N 474.221 7.891 0 40 JKAB CCOc1cc(C(=O)Nc2sc3c(c2C(=O)O[C@@H](C)CC)CCCC3)ccc1OC(F)F 2793710 ZNBPFKNOYVLBDU-ZDUSSCGKSA-N 467.534 5.835 0 40 JKAB CCN(C(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21)c1cccc2ccccc12 3221114 RHRXQJHWPJNSCU-UHFFFAOYSA-N 482.605 6.429 0 40 JKAB CN(c1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl)C1CCCCC1 3261184 LFYOEWURPFYEDR-UHFFFAOYSA-N 465.406 5.506 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCc4nc5ccccc5s4)n(-c4ccccc4)c(=O)c23)C1 3277699 RDCHBYNUELDBOQ-HNNXBMFYSA-N 475.664 6.474 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)OCc2ccc(Cl)cc2)c1C 3286445 WMTLUFHVTVZVFB-RUZDIDTESA-N 498.044 5.433 0 40 JKAB c1ccc(-c2nc(CSc3nnc(-c4c[nH]c5ccccc45)n3C[C@H]3CCCO3)cs2)cc1 3295893 BDMJVTVLKHVTRD-LJQANCHMSA-N 473.627 6.021 0 40 JKAB Cc1cc(C(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)c(C)n1Cc1cccs1 3301294 CGYIYOUEFJURGS-FYJGNVAPSA-N 467.637 6.304 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](N[C@@H]1CCCc2ccccc21)c1ccccc1 3317868 HLELGMGGZFAHET-GGAORHGYSA-N 458.911 6.706 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(OC(F)F)cc3)nnc2-c2cccc(C)c2)cc1 3360786 RFRLHDJWHDZDIX-UHFFFAOYSA-N 495.551 6.218 0 40 JKAB CCN(CC)C(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1 3475654 WGQRWSAUNWIKKA-UHFFFAOYSA-N 452.967 5.566 0 40 JKAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(Sc4ncnc5sc(C)c(C)c45)nnc23)cc1 3568115 PMOBBGAWOISXEU-UHFFFAOYSA-N 484.610 5.174 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)CC2)cc1 4122850 QZKJSOYLRQIXDY-UHFFFAOYSA-N 475.592 5.877 0 40 JKAB COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)c1OC 4768017 XKMMRWLHVJACFM-VWLOTQADSA-N 468.557 5.598 0 40 JKAB S=C(Nc1ccc(Oc2ccc(NC(=S)NC3CCCCC3)cc2)cc1)NC1CCCCC1 4822218 WMLUANCVRXUPAV-UHFFFAOYSA-N 482.719 6.717 0 40 JKAB Cc1c(Cl)c(=O)oc2cc(OC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)c(Cl)cc12 6142180 LYKDSPMXUJGKGB-CQSZACIVSA-N 458.338 5.253 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 6147664 BPOKXEFGRAXFPL-UHFFFAOYSA-N 474.586 5.047 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1cc(C)c2ccccc2n1 6154198 OEXAPAPNVGFGGW-UHFFFAOYSA-N 462.596 6.179 0 40 JKAB FC(F)Oc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1 8431598 BBDJSVZESPGDOR-IRLDBZIGSA-N 471.301 6.293 0 40 JKAB COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 8717748 TZCXXBJZMMGAAJ-VWLOTQADSA-N 474.004 5.884 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2)c1 8766960 ZYHMTICOJPFDSG-KRWDZBQOSA-N 469.632 5.100 0 40 JKAB CC1(C)C[C@@]2(CCO1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12 8816880 IDCGBUCRKSCJJD-FDDCHVKYSA-N 471.351 5.007 0 40 JKAB biogenic CC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3c(C)cc(C)cc3C)cc12 8833758 CQVVCOZNJIMJFU-UHFFFAOYSA-N 481.614 6.171 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccc(OC)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 8836727 OYFGZFXMJLQYQN-JDXGNMNLSA-N 486.612 6.905 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)o1)N1N=C(c2cccs2)C[C@H]1c1cccs1 8895244 WHMFASAVHYXSNH-INIZCTEOSA-N 470.576 5.469 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 8898785 HCRWEZVPRLBVKR-FMIVXFBMSA-N 476.319 7.109 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(C(C)(C)C)cc2)oc1NCc1ccc2c(c1)OCO2 8915413 GTJYSVNHLPLZGN-UHFFFAOYSA-N 486.505 5.871 0 40 JKAB COc1ccc(N2C(=O)/C(=C\c3ccc(Br)cc3)S[C@@H]2c2ccc(C)cc2)cc1 8917138 UYJNHEGEPDNWGR-WLGHQHAYSA-N 466.400 6.586 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](CC3CCCCC3)N1C(SCc1ccc(Cl)cc1)=N2 8925843 QUAQXKPXWBRHJS-NRFANRHFSA-N 498.048 6.220 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(C(C)C)cc4)N3C2=O)cc1 8952725 LWDSZVGQOICUEN-XCZPVHLTSA-N 479.580 6.173 0 40 JKAB biogenic CCOc1cccc2cc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CC[C@@H](C)C4)oc12 8960797 LFPBDCXJRWRUHQ-OAHLLOKOSA-N 488.634 7.547 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccccc2Cl)[C@H]3c2ccc(OC)cc2)cc1 9057235 QEARSRXYQSDBRK-WBJLLUIDSA-N 486.999 6.794 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC 9191808 ICOLMRPGFYTZEJ-QHCPKHFHSA-N 476.492 5.841 0 40 JKAB Cc1c(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9199205 JZLSNCWZTVJJMU-UHFFFAOYSA-N 485.467 5.241 0 40 JKAB CCCN1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccc(Cl)c(Cl)c3)=NN12 9235362 BWZIPEDVKIIEPJ-OAQYLSRUSA-N 460.405 5.748 0 40 JKAB COc1ccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccc(Br)cc2)cc1OC 9302942 FPLDMTLEHGGDBL-UHFFFAOYSA-N 480.314 5.492 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2-c2ccc(Cl)cc2)c1 9309414 PWNFGZIRALAUNE-UHFFFAOYSA-N 496.035 7.538 0 40 JKAB Cc1cccc(N2C(=O)N(Cc3cccc(Br)c3)c3ccccc3S2(=O)=O)c1C 9319365 XCKKNPLWEBWOOW-UHFFFAOYSA-N 471.376 5.401 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@@H](c1ccccc1)C[C@H](c1ccccc1)N2 9346068 ZCTKEXJFRDCAIM-NHAHDSLOSA-N 451.530 5.085 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3)s2)cc1 9364340 SRGOOLMDNPTZQT-UHFFFAOYSA-N 456.593 5.009 0 40 JKAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1C 9435194 PEIODJBNNCWRKP-UHFFFAOYSA-N 497.374 5.096 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 9435678 WRYOTSAIXKECRY-SFHVURJKSA-N 484.637 5.627 0 40 JKAB O=C(NCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)c1sc2ccccc2c1Cl 9534469 GDEAQEOTSIYBGT-OAHLLOKOSA-N 455.992 5.258 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3cccs3)n(Cc3ccccc3)c2=S)c(OC)c1OC 9583243 RIVWEZGKEMUFGI-UHFFFAOYSA-N 496.658 5.306 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(Cc4ccccc4)c3C)o2)cc1OC 9584799 NEKOWCORXAITFE-UHFFFAOYSA-N 463.559 5.195 0 40 JKAB COc1cc(OC)c(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccc(C)cc2)cc1Cl 9614954 RDRONZQVYPNFQJ-UHFFFAOYSA-N 486.037 5.899 0 40 JKAB CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1 9624533 MKBAWCJZIGTKCA-UHFFFAOYSA-N 457.621 5.200 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)Nc1c(Cl)cccc1Cl 9632694 OMOFUXVVWSVRAQ-UHFFFAOYSA-N 487.170 5.649 0 40 JKAB COc1ccc(-n2c(C)nnc2SCC(=O)N2CCCC[C@H]2c2nc3ccccc3s2)cc1 9669614 PEIUAUBVNNGACH-FQEVSTJZSA-N 479.631 5.040 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(COC(=O)/C=C/c4cccc(F)c4)[nH]c(=O)c3c2C)c(C)c1 9671758 GERMWGWZHFJXMB-CSKARUKUSA-N 491.544 5.058 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C)c(Cl)c3)c3ccc(CC)cc3c2=O)cc1 9855919 WUUPRMXJVCIKGQ-UHFFFAOYSA-N 486.999 5.958 0 40 JKAB CCc1ccc(NC(SCc2ccc3ccccc3c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974208 CPDZMGNBVMLMGY-UHFFFAOYSA-N 459.571 5.010 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc2Cl)c(C)c1 10112012 GUYOEORHNODXCU-LJQANCHMSA-N 499.076 6.546 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)cc2C)cc1 10315034 OFHBVZJCRTYQEC-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc(F)c3)sc2c1 11614323 OJNWYADDEWYKPG-JOCHJYFZSA-N 472.497 5.690 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3noc(-c4ccc(Cl)cc4)c3c2)sc2c1CCCC2 11689808 QFCHPVCHQMCJEM-UHFFFAOYSA-N 480.973 6.518 0 40 JKAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3c(Cl)cccc3Cl)cc2O)cc1OC 11866332 DKMLAOMJCQAQSL-UHFFFAOYSA-N 498.366 6.001 0 40 JKAB biogenic COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCCCCC3)no2)cc1 11905412 CLUAUNDZQROFHM-QHCPKHFHSA-N 453.970 5.351 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)c1 12062694 FKSWJCSNQHIXSD-FQEVSTJZSA-N 481.733 5.662 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(Cl)cc2)cc1OC 12273727 ODZAENMHXRWXQE-CJFMBICVSA-N 450.922 5.608 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)c3ccccc3n2)cc1 12312176 YFXKCNFKEWAGFA-UHFFFAOYSA-N 499.636 5.946 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2Cl)C(=O)C(F)(F)F)s1 12492292 HNPNFVSHAASZAX-IBGZPJMESA-N 472.960 5.791 0 40 JKAB C[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCC(C(=O)Nc2ccccc2)CC1 12582766 YEXGZSSDHSOSDH-KRWDZBQOSA-N 458.587 5.063 0 40 JKAB CN(Cc1ccc(Cl)cc1Cl)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 12608636 PPBILYUHIFOHFF-UHFFFAOYSA-N 484.412 5.387 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1 12789377 RWVIQLUMRTXAOT-LJQANCHMSA-N 457.603 5.631 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1c(C)cccc1C(C)C)CC2 12988936 HAMWIMLTFXKUBK-MHZLTWQESA-N 464.631 5.783 0 40 JKAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)/C(=C/c3ccc(F)cc3)c3cccs3)ccc21 12998415 IFUHQMAFJSNJIU-SITPEIFSSA-N 463.530 5.151 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4c[nH]c(C(=O)N5CCCC5)c4)cs3)[C@H](c3ccco3)C2)cc1 13128331 CMYVXPXPAIXPSL-QHCPKHFHSA-N 487.585 5.332 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 13129523 CRIZOLUPVPTOOF-UHFFFAOYSA-N 489.988 5.402 0 40 JKAB Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)c(C)n1Cc1ccco1 13145711 HBHVVCLAEXJFRF-UHFFFAOYSA-N 494.686 6.470 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccc(Cl)cc2)cc1Cl 13208379 VQUPQXZBMDNERS-CALCHBBNSA-N 489.472 6.431 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494634 IWVBALSNIPPWSQ-AREMUKBSSA-N 470.621 5.482 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O 13498719 FXRGUBOPBFQDNH-QHCPKHFHSA-N 494.665 5.129 0 40 JKAB CC(C)c1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN2C[C@H](C)O[C@H](C)C2)c1=S 13527703 NKLDIZVPOQJAGD-CALCHBBNSA-N 491.488 6.567 0 40 JKAB CN(C)CCCn1c(-c2ccccc2)c(-c2ccccc2)c2c1ncn1nc(-c3cccnc3)nc21 13575298 RYTMVAVAFMNQIA-UHFFFAOYSA-N 473.584 5.427 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCc4ccccc43)ccc2Cl)cc1C 13612324 MENYUJDGDPIHRX-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB O=c1oc(Cc2cccs2)nc2ccc(Cc3ccc4nc(Cc5cccs5)oc(=O)c4c3)cc12 13634251 YCJIDTIARPHXGR-UHFFFAOYSA-N 498.585 5.585 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13682832 XWWKEUBCAGOGIB-HHHXNRCGSA-N 484.577 5.090 0 40 JKAB Clc1cccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 13786853 BUULQEGIVKOLHY-AUSIDOKSSA-N 483.749 6.074 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2Cc2ccco2)c1 13803701 PJXFAFSACLQGHU-UHFFFAOYSA-N 483.391 5.388 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 13913671 LJORXTIGOHMBOS-OTRVPSFMSA-N 486.693 5.383 0 40 JKAB biogenic,in-vitro C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1 14023106 IXZQWXBCIZHIIG-FQEVSTJZSA-N 460.647 5.166 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3C)ccc2Cl)c1 14155266 ZHWFODYUJVZSFN-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)COc4ccccc4)cc3)nc2c1 14269334 GFAYOHDXCCNHPL-UHFFFAOYSA-N 459.571 5.188 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1 14269375 TXOLBQVREHTSSN-UHFFFAOYSA-N 459.527 5.010 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(CC)ccc4o3)c2)cc1 14275179 XRQVZZXQVMYADQ-UHFFFAOYSA-N 489.597 6.069 0 40 JKAB O=c1[nH]c(/C(Cl)=C/c2cc(Br)ccc2F)nc2scc(-c3cccs3)c12 14357011 UKAHUMVNCRRWBO-GHXNOFRVSA-N 467.772 6.352 0 40 JKAB C[C@H](OC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(=O)Nc1ncc(Cl)cc1Cl 14358351 OAVZQVVHLGAWIN-JGOBPABMSA-N 473.400 5.797 0 40 JKAB COc1ccc(/C=c2\sc3nc(-c4ccccc4Cl)c(-c4ccccc4Cl)n3c2=O)cc1 16216014 CYOJMSQQXZERJW-STZFKDTASA-N 479.388 5.953 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccccc4C)ccc3o2)cc1 16691967 QUGYPUFHDMHTHV-UHFFFAOYSA-N 461.543 5.094 0 40 JKAB Ic1ccccc1NCc1nn2cc(-c3ccccc3)c3c2n1CCCC3 16806010 PBBRFSOZGBGMSJ-UHFFFAOYSA-N 468.342 5.356 0 40 JKAB Cc1cc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)ccc1Cl 16903506 PEPUHDYCHVSMDG-RXVVDRJESA-N 493.966 5.098 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)Nc1ccc(F)cc1F 17201036 GMJGPFASTJRTRY-UHFFFAOYSA-N 496.926 5.529 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccccc1 19856557 GTGZTBCLJZJRSI-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB Cc1ccc(F)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 20012747 VTEKCIWOFNTILI-UHFFFAOYSA-N 495.403 5.313 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(NCc3ccc(OC)cc3)c2c1 20382566 RIPYJZAEQKWUQR-UHFFFAOYSA-N 478.570 5.096 0 40 JKAB CCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 20528510 ITNWVSQQYSWHIY-CAOOACKPSA-N 469.585 5.090 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)c1 21124809 MVQRLNCHWNDIIP-UHFFFAOYSA-N 486.056 5.484 0 40 JKAB CCOc1ccc(C(=O)[C@H](C)Sc2nnc([C@@H](CC)N(C)C)n2Cc2ccccc2)cc1 21328228 AYGVOJQSBBPHSX-PGRDOPGGSA-N 452.624 5.101 0 40 JKAB Cc1cn2c(=O)cc(CSc3ccccc3NC(=O)COc3ccc(Cl)cc3)nc2s1 21535964 UIUUXVQORDIALK-UHFFFAOYSA-N 471.991 5.028 0 40 JKAB CCOc1cc(CNCc2ccc(OC)cc2)cc(Br)c1OCc1ccc(F)cc1 22076759 DKFUYNGHCINWCQ-UHFFFAOYSA-N 474.370 5.864 0 40 JKAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc(-c3cc(C)sc3C)nc3c2cnn3C(C)C)c1 22100980 DJSIPFPVJUXPQC-UHFFFAOYSA-N 498.630 5.109 0 40 JKAB COc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCc1cccnc1 22107396 IAQLEYFTOQVKRU-UHFFFAOYSA-N 466.379 5.245 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1C 22540051 JBAJBMRYGLBCNR-QPPBQGQZSA-N 464.631 5.043 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)c1 22706301 YQLUHAXOPUATQB-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H](c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 22917594 NDPLLDGUTOXKQU-MLYOZINFSA-N 479.546 5.716 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 23712519 ARIQOWGIUWPWFX-UHFFFAOYSA-N 474.538 5.054 0 40 JKAB Cc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCCC4)ccc3n2)cc1C 33087664 TYDHCQFPGIBLBG-UHFFFAOYSA-N 483.659 5.065 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)Cc1ccccc1 33760965 FSWIISRPNRYUET-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1 34967116 LJGJPRXVWDTJMB-CYBMUJFWSA-N 461.381 6.011 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1 35073870 GPWVMLTZZCLQBX-UHFFFAOYSA-N 495.435 7.537 0 40 JKAB CCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(Cl)cc1 40397499 MFMWUEQDOLGTJJ-UHFFFAOYSA-N 467.960 5.651 0 40 JKAB C[C@@H](NC(=O)C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1)c1ccc(F)cc1 49006499 ZAUJWKGEWFCYKS-GOSISDBHSA-N 471.536 5.032 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)CC1 57316865 CYJKDFZLWUBFND-VZUCSPMQSA-N 460.405 5.340 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 58416363 LEAYKJNXISKJKE-UHFFFAOYSA-N 458.539 5.415 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc2nsnc2c1 59294284 KNJNNHAREDPCAS-UHFFFAOYSA-N 465.947 5.280 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)c1 59483439 MGTWIUNSDMPSTJ-UHFFFAOYSA-N 479.583 5.297 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccsc3c2=O)cc1C 67690020 KJCDSQABNCTOQT-UHFFFAOYSA-N 475.639 5.343 0 40 JKAB CCc1c(Br)c(N)c(Br)c2nc(-c3ccc(OC)c(Cl)c3)oc12 73642773 HMHFIYAFXNJAHX-UHFFFAOYSA-N 460.553 5.826 0 40 JKAB COc1ccc(C2=NN(C(C)=O)[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c(OC)c1 95116642 ZHRISFFCDZJLAN-SANMLTNESA-N 466.541 5.254 0 40 JKAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/C(C)=C/c3ccccc3)C2=O)ccc1Cl 96236461 IGCHWONJGPWZSA-KFURHSOJSA-N 484.961 5.138 0 40 JKAB COc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4Cl)nn32)cc1 101023608 BVYQFJUDPDGEIR-LXGWOEDASA-N 483.959 5.648 0 40 JKAB C/C(=C\[C@@H]1Nc2ccc(Br)cc2-c2nc(=O)c(-c3ccccc3)nn21)c1ccccc1 102311512 ZPKOOXMZFUUUDI-KJLVKZSNSA-N 471.358 5.762 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)COC(=O)C[C@H]3C[C@@H]4CC[C@@H]3C4)n(-c3ccccc3)n2)cc1C 102992155 FFTDVMPPOXIRSV-DNVJHFABSA-N 471.601 5.773 0 40 JKAB CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 106535699 QUJRAPHNHYOQJU-WZYRSQIMSA-N 462.977 5.044 0 40 JKAB S=C(c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)N1CCOCC1 107539133 QNTHSQVDJFUCLN-UHFFFAOYSA-N 461.208 5.343 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OCCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118916899 ANAJYEZUWQRKRT-BSIBRXHZSA-N 456.799 9.459 0 40 JKAB CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918209 AGJMWDANXUULDD-CMOXJHPISA-N 471.682 5.035 0 40 JKAB CO[C@@H]1C=C2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@@H](C)CCCC(C)C)[C@H]12 118929396 LPUOAEQZYUTGJX-QXGZIOPJSA-N 458.727 7.584 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@@H](CC[C@@H](C)CO)[C@H](C)[C@@H]32)C1 118936387 REUCWNZILVOVIL-QSRBKOESSA-N 460.699 5.999 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cc(C)ccc3C)cc2)c1 138865565 JZWKKMUIQMZCEH-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1 208699138 SKVIYMWPUXRKAR-MTJSOVHGSA-N 456.350 6.813 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C(=O)N1Cc1ccc(F)cc1 214218873 OIJUOEDCQXCIMM-WGOQTCKBSA-N 469.537 6.794 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2c(Cl)cccc2Cl)C1=O 214829430 WORPWLXDOTWMCR-WSDLNYQXSA-N 472.393 7.170 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1C 216306164 XCIJOIRZFGJGMB-QGZVFWFLSA-N 492.519 5.529 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 222727151 JGNFUCRHJQWOOE-VWLOTQADSA-N 483.439 5.539 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2cc(Cl)ccc2C)cc1 223165561 ZYKAXFLPDWETNP-FQEVSTJZSA-N 497.060 5.518 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 223234469 RLYNVEKBRHEINX-HXUWFJFHSA-N 451.010 5.759 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)ccc1C 223354381 CRBMGIUTPKKADJ-SANMLTNESA-N 463.021 5.276 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 223364370 XSMXYTHBEJSUCD-AREMUKBSSA-N 495.088 5.658 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n(-c2cccc(Cl)c2)c1C 223485803 ATZQEIUBOIVJSA-CLJLJLNGSA-N 488.060 6.019 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 223610143 AOBRDUVFBVZZDJ-RUZDIDTESA-N 454.680 5.569 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Br)cc1 223781923 ZVEOYDMBUGEUSM-MRXNPFEDSA-N 497.886 5.279 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1OC 223866077 YLCDUGZIOJFUTB-CEZZIEKDSA-N 464.587 5.030 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1 223873304 UGBPAYNFIQNUME-LOSJGSFVSA-N 457.555 5.623 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)cc1 223942908 XJTLASDCJPYJNA-IZLXSDGUSA-N 495.652 5.194 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 223988534 UUSSHWRBLAEWTP-JOCHJYFZSA-N 465.421 5.268 0 40 JKAB COc1cccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 224045037 MKYLXNZKXRZAPC-MRXNPFEDSA-N 463.405 5.021 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224218841 IAPGJOQLHUMIBU-HHHXNRCGSA-N 472.629 5.101 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224230260 UZPQFWVVUPUTNW-SFHVURJKSA-N 465.421 5.342 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)cc1C 224278803 NGRKVLVKOMCUIX-KAYWLYCHSA-N 452.627 6.283 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1cc(C)cc(C)c1C 224279123 ZWPKGCFCFFZFBE-UHFFFAOYSA-N 467.565 7.244 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 224467634 LRHBLFWRGCTFFX-NRFANRHFSA-N 465.421 5.241 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)cc1 224487851 UZSXAJCCEGQBGE-SANMLTNESA-N 497.466 6.011 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccc(Cl)cc1 224499161 LYQBLRZZXRCLDU-UHFFFAOYSA-N 460.755 6.333 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1COc1ccccc1C(C)C 224566550 NTGJLJIQGVEQNL-UHFFFAOYSA-N 457.492 7.059 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224794638 DQZBMLVNSWNLSH-AREMUKBSSA-N 479.020 5.192 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)c(OC)c1 224799760 SHFRFZNNWIKBRL-IZZNHLLZSA-N 486.597 5.075 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1C 224806419 VBMXRZHSPPYGSW-PMERELPUSA-N 498.667 5.690 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224809357 IURIGIKFKZCIDT-SSEXGKCCSA-N 498.667 5.635 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224842896 VVVWISSDKLIABH-HHHXNRCGSA-N 477.048 5.746 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 224926014 GXBVDNDQHRNFHQ-AREMUKBSSA-N 497.466 6.091 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1 224963407 YRDALVHWPIJOSO-HHHXNRCGSA-N 476.567 5.206 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)cc2)S(C)(=O)=O)c1 225044338 CFPAXCJCCDYCSX-UHFFFAOYSA-N 491.440 5.506 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Sc3ccccc3)o2)N1CCCNc1ccccc1 225054377 XBWNEGJIDZNOBH-UIOOFZCWSA-N 486.666 6.301 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 225299775 OFXGFVYADFTYRX-HSZRJFAPSA-N 495.422 5.768 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225303191 WFHHLYIJRGVBAK-XMMPIXPASA-N 477.476 6.383 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1 225335150 WTPWKUBUJVWUSV-PMACEKPBSA-N 474.449 5.870 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 225342446 FWCPZLHXYNVKHW-MOPGFXCFSA-N 485.455 6.411 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(F)cc1 225346744 KQEAQVFJWDDRDC-RUZDIDTESA-N 486.653 5.324 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225553018 IDOXFESEQRWXTF-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 225626232 ISPBCHGTRAOEMM-QGZVFWFLSA-N 473.400 5.467 0 40 JKAB CC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)c2ccccc12 225753119 FNRTZWJFIJRNKA-KRWDZBQOSA-N 456.413 7.774 0 40 JKAB O=C(c1cccc(OCc2ccccc2Cl)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 225778943 MONPNHUCZLBZBN-UHFFFAOYSA-N 474.910 5.900 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)c2)cc1 225810850 DNGGOQPNEWEMST-UHFFFAOYSA-N 488.672 7.153 0 40 JKAB O=C(NCc1cccc2ccccc12)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 225843606 HEONXUNUOGKXSI-UHFFFAOYSA-N 476.985 5.175 0 40 JKAB CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 253500931 RVMPLOSJMIQORE-NHFJXPBSSA-N 458.683 6.102 0 40 JKAB biogenic,in-vitro O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@H](c2cccc(-c3cccc(Cl)c3)n2)C1 257215478 CQGNDXJGZFCEPI-QHCPKHFHSA-N 456.977 5.667 0 40 JKAB CC[C@H](C(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1)c1ccccc1 257237947 HIYBEYMQIUOGDP-SANMLTNESA-N 462.634 5.271 0 40 JKAB CC(C)c1ccc(CN(Cc2ccccc2)[C@@H]2CCCC[C@@H](NCc3ccccc3)[C@H]2O)cc1 257327140 XADFZVGVVOGASX-JFHPUIQFSA-N 456.674 6.274 0 40 JKAB Cc1ccc(Oc2cc(C)nc([C@H]3CCCCN3C(=O)c3ccc(-c4cncnc4)nc3)n2)cc1 257329854 XLTZJPYEBXTPSX-XMMPIXPASA-N 466.545 5.105 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@]1(C)O 257473503 LJORXTIGOHMBOS-OJKHWWRKSA-N 486.693 5.383 0 40 JKAB biogenic,in-vitro COc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 260707920 CLNUWTWBVDLDGC-QGZVFWFLSA-N 474.074 5.316 0 40 JKAB CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260924407 HNOUYPKFUZFNSM-PKTZIBPZSA-N 497.488 5.684 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2Cl)cc1 408546843 WLEHIWILFREWER-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1NC(=O)c1ccccc1 408554586 CMLHSTJYZJIWAT-UHFFFAOYSA-N 499.803 6.099 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408555026 GUPSTYCKXQQJDU-UHFFFAOYSA-N 473.400 6.584 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408559232 YNMLGZRGLIPZAL-UHFFFAOYSA-N 479.791 6.593 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)F 408562792 CGBWKTVTJHUFQT-QHCPKHFHSA-N 480.914 5.654 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3c(Cl)cccc3Cl)cc2)S(C)(=O)=O)cc1C 408572974 AZAFXDXVXVRPMX-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2ccc(C)cc2C)cc1 408613198 VTPHACZMYPKBIF-UHFFFAOYSA-N 466.603 5.233 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(C)C)cc3)ccc2C)c1 408615757 RUAXBJQIVQFDNW-UHFFFAOYSA-N 452.576 5.452 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc(Br)c1OC 408617692 DIAKRXRMWIKEJT-UHFFFAOYSA-N 456.336 6.209 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 408621640 OXRURIMHSIHINZ-UHFFFAOYSA-N 453.163 7.392 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2c(C)n(C)c3ccccc23)C(=O)O)n[nH]1 408630762 CMXRQMHQOXQEJA-ODLFYWEKSA-N 454.939 5.152 0 40 JKAB Cc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1C 408656550 FIUMDYMCVPWNEX-UHFFFAOYSA-N 481.774 5.010 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408693811 FDOWYYKVZLXHMR-UHFFFAOYSA-N 473.747 6.155 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(Cl)cc2)cc1 408695023 OFABSABMYMDFJH-UHFFFAOYSA-N 487.774 6.546 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(F)cc3)n2)c1 408700215 ZPXHPQPSWJYEEL-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)cc3s2)c(C)c1 408749382 GLSUMPOARUKEFR-OALUTQOASA-N 468.644 6.343 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)cc3s2)cc1 408749939 KALRIJRYNQORJY-MSOLQXFVSA-N 483.615 5.165 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1cccc(C)c1 408819798 TZXVFLZBROPJHF-WQRHYEAKSA-N 462.365 5.401 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 408868730 PWENIKNDDOQQGE-UHFFFAOYSA-N 494.104 5.321 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4ccccn4)cc3s2)c1C 408980175 DZMAUSLWMZEORN-UHFFFAOYSA-N 494.667 5.770 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O1 409003608 IDBFITZGIVHEJF-NHDPSOOVSA-N 488.754 6.579 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2c(Cl)cccc2Cl)cc1 409006907 SHYIRPMWDOVGNJ-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@H](C)Oc2ccc(Cl)cc2Cl)o1 409015179 OCUCKKVRRCIVIP-LBPRGKRZSA-N 468.362 5.564 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N1Cc1ccc(F)cc1 409020933 VYIMDASXDRSDMF-CIAFOILYSA-N 471.315 5.804 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(C)c4)cc3)N(C)C2=S)cc1 409033760 PKWPETIIORCGGK-UQQQWYQISA-N 458.583 5.577 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409062036 MFASPNVDLLSPKV-NRFANRHFSA-N 486.041 5.118 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1ccc(Cl)cc1C)S(=O)(=O)c1ccc(Cl)cc1 409071064 OFKCCSKDAFEXNY-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB Cc1cccc(Oc2ccc(N3C(=O)[C@H]4[C@@H](c5ccccc5)C=C[C@@H](c5ccccc5)[C@H]4C3=O)cc2)c1 409087446 UEHUETYGJIKILS-CZDYRZRFSA-N 485.583 7.030 0 40 JKAB CCOC(=O)c1ccc(COC(=O)c2ccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc2)cc1 409178007 FUVUPJCGAOAVEU-UHFFFAOYSA-N 498.318 5.328 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)Nc1ccc(F)c(Cl)c1 409224689 LXAHLWILALFBLN-WSDLNYQXSA-N 496.947 5.733 0 40 JKAB COc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1 409265664 NLVNQWAHPCWRER-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 409347287 NVJREPXCVPYAAV-NRFANRHFSA-N 487.025 5.062 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)c(C)c1 409373383 IMGLAQYVOQFONL-LICLKQGHSA-N 459.365 5.049 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)c(Br)c3)C2=O)c(C)c1 409374067 JWSPCMVQDOJSKG-RQZCQDPDSA-N 477.355 5.188 0 40 JKAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2[nH]c3c(Cl)cccc3c2C)Cc2ccc(F)cc21 643559031 ZRMWUCPEHRPZNH-UHFFFAOYSA-N 499.030 5.378 0 40 JKAB COc1ccc2oc(C)c(C(=O)N3CCCCCOc4ccccc4Oc4ncccc4C3)c2c1 643562295 HZJQXNVQNPOXAO-UHFFFAOYSA-N 472.541 6.142 0 40 JKAB COc1cccc(CCNC(=O)c2ccc3c(c2)CN(C(C)C)CCCCCCCN3C(C)=O)c1 643579389 WHRKGDWDPTUYDB-UHFFFAOYSA-N 479.665 5.195 0 40 JKAB Cc1cccc(-c2cccc([C@@H]3CCCN(C(=O)C4(c5cccc(F)c5)CCOCC4)C3)n2)c1 2037845829 LOQPXVOSWKIGKE-HSZRJFAPSA-N 458.577 5.651 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1sc2nc(C(F)(F)F)cc(C)c2c1N 704851 YSCKPLNJSXMTCM-UHFFFAOYSA-N 491.276 5.371 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1 800207 SAMGZKBFGAQAEO-MRXNPFEDSA-N 464.431 5.462 0 40 JKAB Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1 908306 YIWYIZHGSMYXJW-UHFFFAOYSA-N 494.621 5.145 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc3nc(NC(=O)C4CCCCC4)sc3c2)cc1 911875 VPCNDIMVMWFUEE-UHFFFAOYSA-N 451.548 5.244 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)c(C)c1 923327 LLQORHHEDUAHDQ-UHFFFAOYSA-N 460.599 5.153 0 40 JKAB CCc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)cc1 1332059 SKDRZXJCGHYNCM-RUZDIDTESA-N 472.495 5.344 0 40 JKAB O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335944 JZDAYASNXNDJSW-UHFFFAOYSA-N 475.932 5.187 0 40 JKAB O=C(c1ccco1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(Cl)cc4)nn23)CC1 1341274 VTBYPTCFFQTIDA-UHFFFAOYSA-N 483.959 5.272 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccccc1Cl 1353316 UGCPHXSQONOLEH-HXUWFJFHSA-N 452.986 5.008 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccco2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1 1353949 DGBXQRBRALUFBF-SANMLTNESA-N 474.582 5.292 0 40 JKAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1 1383595 HURLYNANQULKCU-UHFFFAOYSA-N 468.884 5.193 0 40 JKAB CC(=O)Oc1ccc(C)cc1Cc1cc(Cl)cc(Cc2cc(C)ccc2OC(C)=O)c1OC(C)=O 1679640 DQNUADHLJVXLGD-UHFFFAOYSA-N 494.971 5.914 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccc(Cl)cc1 1780017 GBDYBTPMUFMLLB-UHFFFAOYSA-N 471.690 6.220 0 40 JKAB biogenic O=C(Nc1cccc2ccccc12)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 1785754 GNSLEDQWNLLGMM-UHFFFAOYSA-N 495.966 5.566 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(C)cc4Cl)c3)nc2c1 1866316 NTXFKQGSLQCAGD-HNNXBMFYSA-N 453.369 7.876 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Br)c2)n1-c1ccccc1 2083630 FYXZIRIZLUKROI-UHFFFAOYSA-N 479.403 5.736 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1c(Cl)cccc1Cl)Nc1ccccc1-2 2086908 PJJHIROUUMAAEG-FQEVSTJZSA-N 461.418 7.021 0 40 JKAB CC(C)[C@H]1Cc2c(sc3nc(SCc4ccc(Br)cc4)nc(N)c23)CO1 2236280 JUGVJYQCIMMQSY-CQSZACIVSA-N 450.427 5.426 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 2306081 YJOSFOJDEZXBSS-RPWUZVMVSA-N 495.341 5.945 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)CCc4ccccc4)nn32)cc1 2407033 KVBDBTQBUWADOO-DNQXCXABSA-N 453.546 5.004 0 40 JKAB CCOc1ccc2oc(-c3ccc(OC)cc3)c/c(=N\c3nc(-c4ccccc4)c(C)s3)c2c1 2410880 NCOOXSUIJGUINX-RMLRFSFXSA-N 468.578 7.171 0 40 JKAB Cc1oc2c(cc(NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc32)c1C(=O)OC(C)C 2484241 ZYBUIEFVAREJRG-UHFFFAOYSA-N 457.935 5.914 0 40 JKAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1 2661281 PXCLAUWCFFQNGK-UHFFFAOYSA-N 450.560 5.137 0 40 JKAB O=C(Nc1nc(-c2ccccc2)cs1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 3194142 ZPCTYTVQBSNKOP-UHFFFAOYSA-N 477.611 5.003 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1coc3ccccc3c1=O)N1C(=N2)C=Cc2ccccc21 3290255 OKVACIOIDYHMQI-HHHXNRCGSA-N 490.950 6.607 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 3294982 ANHXOMYLYWJCJR-UHFFFAOYSA-N 471.626 5.364 0 40 JKAB CC[C@H](C)n1c(SCC(=O)c2ccc(Br)s2)nc2sc3c(c2c1=O)CCCC3 3295991 YLXDTLGQTAXPPU-NSHDSACASA-N 497.505 6.107 0 40 JKAB O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1ccc(COc2ccc(Cl)cc2)cc1 3298192 HZZATSOCFSTQFU-UHFFFAOYSA-N 456.901 6.573 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1cccc2ccccc12 3363425 JHRWYLRCXUYIGV-UHFFFAOYSA-N 497.467 6.114 0 40 JKAB CC[C@@H](C)c1ccc(-c2cc(C(=O)OCC(=O)c3c[nH]c4ccccc34)c3ccccc3n2)cc1 3379522 XPBGURXVWZGWFR-LJQANCHMSA-N 462.549 6.936 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)c1 5949839 UYXMCBDQMTXJAJ-INIZCTEOSA-N 461.612 6.267 0 40 JKAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1S[C@@H](C)C(=O)Nc1cccc2ccccc12 6135640 XEZYHMHTYXSDPB-INIZCTEOSA-N 499.562 6.201 0 40 JKAB COc1ccc(-c2csc(N(Cc3ccccc3)C(=O)c3ccc(Br)cc3)n2)cc1 7060331 OQBCVLIELXZAES-UHFFFAOYSA-N 479.399 6.428 0 40 JKAB CC(C)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3cccs3)nn2C)cc1 8635303 OGKSEXUMRQAHGZ-NNWRFLSQSA-N 464.635 5.699 0 40 JKAB biogenic,in-vitro COc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)C[C@]3(O)C(F)(F)F)n2)cc1 8711526 VEGSVOJSDNGZFF-IBGZPJMESA-N 498.324 5.447 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCCOc1ccc(C)cc1 8768600 MTZGKDHNSXKSNG-UHFFFAOYSA-N 497.016 5.959 0 40 JKAB COc1ccc([C@@H](CCNC(=O)C[C@@H](c2ccc(C)cc2)c2ccc(OC(C)C)cc2)C(C)C)cc1 8836886 BSCKYWUJJUGJHT-CONSDPRKSA-N 487.684 7.259 0 40 JKAB biogenic CC(C)c1cccc(C(C)C)c1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 8850981 LTAOGQRRPRDJFT-UHFFFAOYSA-N 450.604 6.011 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)cc1 8869439 KXJURNGZYBLUNH-SANMLTNESA-N 453.538 5.760 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)/C=C/c4ccco4)c2)N3)C1 8919561 LWUXCSQWZNPRON-CXBFSPILSA-N 490.625 6.930 0 40 JKAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)c(OC)c1 8922940 QJEQUYBAIPOTEZ-RUZDIDTESA-N 486.351 5.018 0 40 JKAB O=C(NC(=S)Nc1ccccc1Br)c1cccc2c(Br)cccc12 9064584 JWPRJGWUMDCWHW-UHFFFAOYSA-N 464.182 5.492 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC(C)C)cc2)o1 9190735 SUEFAZDLIYEWNE-XUZZJYLKSA-N 467.363 6.380 0 40 JKAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9295088 FYGRDXDNOHDMGK-NHCUHLMSSA-N 456.015 5.153 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccccc2)cc1Cl 9295209 WPQXHHYKVIOYDR-XZOQPEGZSA-N 492.004 5.217 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2cccc(C)c2)cc1 9309130 DPEIHELHQBWWAY-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)c1 9355518 YLNVOXIQLYVHKG-PMERELPUSA-N 474.560 6.598 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CC[C@H]5C=CC=C[C@@H]5C4)cc3)n2)cc1 9368460 IRPPFXMOGRMTIH-DENIHFKCSA-N 491.638 5.124 0 40 JKAB COc1ccc(C2=NN(C(=O)CSCc3cc(F)ccc3OC)[C@@H](c3ccco3)C2)cc1 9377420 NREJICIJKVDLKS-OAQYLSRUSA-N 454.523 5.047 0 40 JKAB COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)nc2ccccc21 9382423 ZEDDNABSDMQGIW-FQEVSTJZSA-N 490.003 5.996 0 40 JKAB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)nc12 9427403 XLXHJHJSTJGVQL-ZIAGYGMSSA-N 478.039 5.177 0 40 JKAB CCCCOC(=O)c1ccc(-n2c(N)c(C(=O)OC[C@@H](C)CC)c3nc4ccccc4nc32)cc1 9471634 PZOHBTDICIEGAD-KRWDZBQOSA-N 474.561 5.316 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)n2)c(OC)c1 9500013 ZMKRSAYQILROKD-UHFFFAOYSA-N 498.008 6.073 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12)c1ccc(Br)o1 9518542 QRNHEUKFFAHQTP-UHFFFAOYSA-N 483.274 5.064 0 40 JKAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cccc2ccccc12 9635331 VOXCFGGZLCASKA-KRWDZBQOSA-N 463.534 5.219 0 40 JKAB Clc1ccc(SCc2nc(NCc3nnc4n3CCC4)c3c4c(sc3n2)CCCC4)cc1 9954561 UOLGJCRRGCQAFP-UHFFFAOYSA-N 483.066 5.666 0 40 JKAB C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccc(C(C)(C)C)cc1 10111945 BMBYDQCIVXWKTQ-LGGPFLRQSA-N 486.681 6.292 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)C[C@H]2CCCO2)cc1 11915364 AZPBZWUVKNYVPN-OAQYLSRUSA-N 450.406 5.878 0 40 JKAB CC(C)(C)c1cc([C@@H](c2cccs2)c2c(O)c3ccccc3oc2=O)cc(C(C)(C)C)c1O 12042784 NICPQASWEBEHTE-QFIPXVFZSA-N 462.611 7.041 0 40 JKAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1 12529368 TWSBDLGDJPXOHR-HFESIUDZSA-N 455.602 5.883 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1)C12CC3CC(CC(C3)C1)C2 12529689 JKTIAQCJMIBOQX-HBDGIVRWSA-N 494.151 6.297 0 40 JKAB Cc1[nH]c(SCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)nc1Cc1ccccc1 12547515 PGDVDBXDNKZTKI-UHFFFAOYSA-N 472.618 5.025 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 12587645 UXMXXYVAAVNPAM-MZKRTTBSSA-N 467.631 6.227 0 40 JKAB O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12609480 YGGYULPZQZCJDA-UHFFFAOYSA-N 481.927 5.500 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O 12629285 XRCPBQBCBFVANX-HAHDFKILSA-N 460.555 5.612 0 40 JKAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc4nc(C)oc4c3)[C@@H]2c2ccccc2OC)cc1 12739178 QKPWCZZJZKQMLU-AMGIVPHBSA-N 485.540 5.276 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N[C@H](C)c3ccccc3Br)CC2)c2ccccc12 12773393 STDICRQULVAATR-QGZVFWFLSA-N 495.417 5.341 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)cs1 12805985 CXPFMKPQCXRZTP-XIQMRYHBSA-N 495.048 5.448 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1sc(-c2cccc(Cl)c2)nc1C 12907858 XEIJJZQWMBFHET-UHFFFAOYSA-N 481.927 5.892 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)NC[C@@H](c1ccccc1)N1CCCC1 13013068 MYEIYRBEYIAFEM-MHZLTWQESA-N 480.612 5.174 0 40 JKAB Cn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2scc(-c3ccccc3)c2c1=O 13014321 WILMXWAYUQWZGX-UHFFFAOYSA-N 450.520 5.143 0 40 JKAB O=C(CCCSc1ccc(Cl)cc1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 13028468 RMYFMGBSZGGVGW-UHFFFAOYSA-N 462.402 6.107 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3c(C)cccc3C)n(Cc3ccc(C)cc3)c(=O)c2c1C 13096505 USRAYWPEIFCQHQ-UHFFFAOYSA-N 491.682 6.033 0 40 JKAB C[C@@H](NC(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)C12CC3CC(CC(C3)C1)C2 13146361 PHAMZVBGSXPMLV-JZBBYPHDSA-N 499.727 5.667 0 40 JKAB CCN1CCN(C(=S)N=P(N2CCCCCC2)(N2CCCCCC2)C(C)(C)C)CC1 13304434 XNGRVSKAOKZOOG-UHFFFAOYSA-N 455.697 5.491 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccc(F)cc1 13304591 XTGNFOGZPHLJRN-AUVXWSAWSA-N 482.617 7.965 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)cc1OC 13497910 YGLWCCIXHZBCIS-MHZLTWQESA-N 492.641 5.450 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 13502070 UVWPOGZULQALGS-DEOSSOPVSA-N 461.587 5.183 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(C)c2)cc1 13502354 DGWVUPSDNMZFBK-AREMUKBSSA-N 457.574 5.236 0 40 JKAB CCc1nc(NCCNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c2c3c(sc2n1)CCCC3 13502673 SFIVUOAQJQMHGK-UHFFFAOYSA-N 495.052 5.122 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OCc3ccccc3Cl)cc2)no1 13555679 LSYIFOMOPCZEEW-RUZDIDTESA-N 498.922 6.072 0 40 JKAB CCCc1nc2sc3c(SCc4ccc(OC(C)C)cc4)ncnc3c2c2c1COC(C)(C)C2 13564253 FJZSNNUHWLJCNO-UHFFFAOYSA-N 493.698 7.123 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1 13613247 ZVRIMNBHVJFNOK-FQEVSTJZSA-N 456.652 5.348 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3)ccc21 13680676 XZKZNPZZFBBPRP-UHFFFAOYSA-N 483.593 6.176 0 40 JKAB COc1cc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2cccc(C)c2C)cc(OC)c1OC 13688307 ZAWHQOKQSUYRHI-UHFFFAOYSA-N 486.568 5.326 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)c(C)c1 13936290 HDXLBAFRVJZIJG-UHFFFAOYSA-N 460.024 5.875 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2C23CC4CC(CC(C4)C2)C3)c1 13944025 NLXLZKKCADLUOV-WHFVHMNUSA-N 488.631 7.358 0 40 JKAB Cc1cccc(OCC(=O)OCC(=O)c2ccc(-n3nncc3-c3ccc(C(C)(C)C)cc3)cc2)c1 14128768 MYCKYNBNKPEYRY-UHFFFAOYSA-N 483.568 5.345 0 40 JKAB CCOC(=O)C1=C(COc2c(Cl)cc(Cl)c3ccc(C)nc23)NC(=O)N[C@H]1c1ccccc1 14358571 MCXGSKVKLIMPQD-FQEVSTJZSA-N 486.355 5.100 0 40 JKAB CC1=CC(C)(C)N2C(=O)[C@@]3(SCC(=O)N3c3ccc(Oc4ccccc4)cc3)c3cc(C)cc1c32 14671890 RNWIGWLPTXLSHN-LJAQVGFWSA-N 482.605 6.262 0 40 JKAB CCc1ccc(N(C(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)c2nc3ccccc3s2)cc1 14680491 QRXBYQOEEORNHX-GOSISDBHSA-N 471.582 5.728 0 40 JKAB CC1=Nc2c(c(C)nn2-c2ccc(F)cc2)[C@@H](c2ccc(OCc3ccccc3Cl)cc2)S1 15085222 WPUWRXBOCJCQKC-RUZDIDTESA-N 477.992 7.438 0 40 JKAB O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)c1ccc(Cl)cc1Cl 15441667 NCWOYGQGKCLZIF-UHFFFAOYSA-N 498.479 7.017 0 40 JKAB Cc1cccc(C)c1-n1c(-c2ccccc2)cnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 15517294 KBJFLNVOCGVYTC-UHFFFAOYSA-N 458.543 5.795 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc(Cl)cc1Cl 16491929 NJFSQLMHYZGTDU-UHFFFAOYSA-N 454.382 6.781 0 40 JKAB CCOCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 16687986 QOZZJRHLHPUGMH-UHFFFAOYSA-N 477.226 5.860 0 40 JKAB CN(Cc1ccc(C(F)(F)F)cc1)Cn1nc(-c2ccncc2)n(-c2ccc(F)cc2)c1=S 16842490 WORUUKVXPPNWJX-UHFFFAOYSA-N 473.499 5.713 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1 16890365 YPXGISAGWUVHPI-UHFFFAOYSA-N 498.029 5.600 0 40 JKAB Cc1cc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)ccc1Cl 16902780 OASAXHPTHXIKKO-RTBURBONSA-N 493.966 5.098 0 40 JKAB Cc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3ccc(C(C)C)cc3)c3ccccc23)cc1 17041722 UEICKCVZUIZVHA-UHFFFAOYSA-N 460.599 5.686 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Br)cc1F)c1ccc(F)cc1 17206330 QCOAZRPPSWLHGH-UHFFFAOYSA-N 491.317 5.215 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 20047241 QIRPLOZNIYSHLY-HSZRJFAPSA-N 456.539 5.039 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 20105530 OQXQJWVOEZXIBG-QHCPKHFHSA-N 452.576 5.209 0 40 JKAB O=C(Nc1cc(C(=O)O)c(Cl)cc1Cl)c1cccc(-c2cc3ccccc3oc2=O)c1 20143665 KGFIIIVANPCCSI-UHFFFAOYSA-N 454.265 5.717 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2Cl)CC1 20528621 XGVSRHLECJCPSA-XBXARRHUSA-N 494.850 5.993 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc2nn(-c3ccc(C)cc3)nc2c1 20609936 FCAKFHRSBGRNEC-UHFFFAOYSA-N 451.324 5.061 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1 20610211 SLPVROQNQJXUGD-AWEZNQCLSA-N 455.345 5.696 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3Cl)nc2c1 20807946 MXSJOKGNXIOCHP-GXDHUFHOSA-N 454.913 7.369 0 40 JKAB O=C(NCc1ccco1)Nc1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1 21209343 QJGAHVOIKYKXHZ-UHFFFAOYSA-N 463.497 5.464 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1C 22428174 MBBKNIAVGAEKEN-AREMUKBSSA-N 464.631 5.402 0 40 JKAB Cc1ccc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 22534556 URQIVJPGHIIPFM-QGZVFWFLSA-N 483.461 5.029 0 40 JKAB COc1cc(C(=O)N(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)ccc1OCc1ccccn1 24752527 WQVLOBOLZUECRT-OAQYLSRUSA-N 495.579 5.755 0 40 JKAB CCc1cc2c(=O)c(-c3cc(C(=O)OC)oc3C)c(C)oc2cc1OCc1ccc(Cl)cc1 28629468 GCZDSPRCRKVBKP-UHFFFAOYSA-N 466.917 6.251 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(NC3CCCCC3)s2)cs1)c1ccccc1F 29867124 KHMFZVFUBFHHJA-UHFFFAOYSA-N 463.629 5.855 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccccc2)c2ccccc21)Nc1ccc(OCc2ccccc2)cc1 32950755 MPUFVQYPTPOXEQ-UHFFFAOYSA-N 461.521 5.281 0 40 JKAB Cc1ccc(-c2csc(C(=O)n3nc(C)cc3C)c2S(=O)(=O)N(C)c2ccc(C)cc2)cc1 32951382 JZEXGAGFZZKBGJ-UHFFFAOYSA-N 479.627 5.359 0 40 JKAB COc1ccc(-c2nc(NC(=O)C[C@@H]3OC(=O)c4ccccc43)sc2-c2ccc(OC)cc2)cc1 32985991 LBAZIBPJWMAUPB-QFIPXVFZSA-N 486.549 5.735 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccccc3F)cc2s1)Nc1ccc(F)cc1 33018450 ALRSHMPFLPUMDA-UHFFFAOYSA-N 470.526 5.949 0 40 JKAB O=C(Oc1ccccc1/C=C1\C(=O)N(c2ccc(Cl)cc2)C(=O)N=C1O)c1ccc(Cl)cc1 33492750 DOIYCYUROYALPP-UYRXBGFRSA-N 481.291 5.719 0 40 JKAB Cc1c(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cccc1-c1nc2ccccc2o1 33736391 ULSDUGWHTUPNPG-UHFFFAOYSA-N 498.520 6.098 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 33776730 WDVIFNNKVLQANX-LJQANCHMSA-N 497.879 6.585 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2cc(Cl)ccc2C)cc1 33784967 XLCIHSZABPXYFL-QHCPKHFHSA-N 498.004 5.434 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1O[C@H](C)CC 35384068 AOLHCBFMZATSQS-LQFJMUIISA-N 480.413 6.806 0 40 JKAB FC(F)(F)C1(SCCCSC2(C(F)(F)F)SCCCS2)SCCCS1 35575479 WQBUNCMOQHKYDD-UHFFFAOYSA-N 480.677 7.015 0 40 JKAB Cc1ccc(C)c(-c2cc3c(SCc4nc(-c5cccc(Cl)c5)oc4C)nccn3n2)c1 38486627 HGSIKPUXANVCGO-UHFFFAOYSA-N 460.990 6.922 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1 44883813 OPHDDCDBCLGCJV-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)c1C 54073010 AIUIBDIZIUYANY-AREMUKBSSA-N 489.616 6.261 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4c(C)cc(C)cc4C)sc3c2)cc1 59459164 JQCIQGOEDLQLAS-UHFFFAOYSA-N 475.639 6.513 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)C4CCCCC4)cc3s2)c(C)c1 59459165 FHZDTPUKDGBVRA-UHFFFAOYSA-N 467.660 6.471 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3\N=C(c4ccc(C(C)(C)C)cc4)OC3=O)cc2)cc1 59503063 QRNUORIQYNXEEC-ULJHMMPZSA-N 455.510 5.556 0 40 JKAB CC(C)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccccn2)cc1 67295002 OQVUIDQMEZWYLB-PNHLSOANSA-N 462.347 6.198 0 40 JKAB CC[C@H](C(=O)N1CCC(NC(=O)c2cnn(-c3ccccc3C)c2C(F)(F)F)CC1)c1ccccc1 68821552 QMKMOJMMPJJVJH-NRFANRHFSA-N 498.549 5.114 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2c(F)cccc2Cl)cc1Cl 72332679 FKZLXBBQXWEWIC-GBXCKJPGSA-N 457.332 6.774 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O 96222148 JZYWJYFUQOCDCT-DEOSSOPVSA-N 484.552 5.691 0 40 JKAB biogenic COc1ccc([C@@H]2CC3=Nc4onc(C)c4[C@@H](c4cc(OC)c(O)c(OC)c4)C3=C(O)C2)cc1 102717852 GAINQKYISRASRJ-IQMFZBJNSA-N 462.502 5.322 0 40 JKAB CCOc1ccccc1NC(=O)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 102915460 OJOOTGVNBJKFNB-NAKRPHOHSA-N 493.515 5.157 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3Cl)CC(O)=C2[C@H]1c1ccc(C)cc1 102925355 WDMRUCARNKVQNA-PIIWDFAUSA-N 456.973 7.218 0 40 JKAB BrC1(Br)[C@H]2C[C@@]34CCCCC[C@@]3(C[C@H]21)C4(Br)Br 105027304 CQFXRXUWFPKYOI-VLEAKVRGSA-N 491.887 5.949 0 40 JKAB C[C@H]1CCc2cc(F)cc3c(O)c(CCc4c(O)c5c6c(cc(F)cc6c4O)CC[C@H]5C)c(=O)n1c23 106947444 RPGQPWPKHXVZDL-KGLIPLIRSA-N 491.534 5.892 0 40 JKAB O=C(N[C@@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccc(F)cc1 107961133 GSEAXEFNXPIJQR-CQSZACIVSA-N 464.966 6.324 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](OC(C)=O)[C@H]([C@@H](C)C5=NC[C@@H](C)CC5)[C@@]4(C)CC[C@@H]32)C1 118918168 DQCWPGBLFVRMDS-JVLBQJAMSA-N 497.720 6.546 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@H]3C[C@@H](O)[C@@]2(O)C1 118933557 VOKRVQWGBJYQCH-GBCGHRPESA-N 462.715 6.125 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222845740 VDPMJGDCPJLSNN-QFIPXVFZSA-N 497.488 5.567 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222920175 CBEBZDHCMWYUEA-IBGZPJMESA-N 452.957 5.145 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 222942847 XGSXCIHWABGNMQ-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OC)c(C)c1 222946405 SEHJMFCVZNHGOG-LJAQVGFWSA-N 470.657 6.339 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 223221852 TWHXAJZDFKPOSQ-MHZLTWQESA-N 474.670 5.313 0 40 JKAB COC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccc(OC)cc2)ccc1C 223348371 MAWVWPPVKLXBKJ-UHFFFAOYSA-N 461.923 5.037 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223375624 JRWWPSKOHRAHSU-AWEZNQCLSA-N 490.258 6.176 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccccn1 223550648 VMGFYIYBYPJMJM-SVBPBHIXSA-N 461.594 5.593 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccc3ccccc3c2)ccc1C 223601702 NMTBMNZYUJFSPG-UHFFFAOYSA-N 474.582 5.066 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1C 223708803 ZJCUVEABPWWLKV-AMGIVPHBSA-N 460.593 5.231 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223996257 YOYCKJMYWPHIIG-WUFINQPMSA-N 495.652 5.933 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 224216253 BHJJQZSOBVUWCC-ZEQRLZLVSA-N 455.539 5.525 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1C 224279313 BPLRRPRBFZVMTR-DNQXCXABSA-N 460.006 5.715 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)cc1 224322589 MNOSXIBPSSMWPC-UIOOFZCWSA-N 483.593 5.922 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 224323232 IVAOINHHGQJKFZ-QHCPKHFHSA-N 457.014 5.202 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(Cl)c1 224439953 JPVKJLCNVONUNU-FQEVSTJZSA-N 487.880 5.824 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccccc3Cl)c2)cc1 224480460 WNUGNZSQPLNPSI-UHFFFAOYSA-N 453.922 5.747 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1C 224534264 WLMYITMFQUBFIR-AREMUKBSSA-N 497.466 6.011 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1COc1ccc(Cl)c(C)c1 224544248 WZXAOSXWHYYCMD-UHFFFAOYSA-N 463.883 6.897 0 40 JKAB CC(C)n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2)cc1 224644362 KWWBBLCRSNZNEX-UIOOFZCWSA-N 454.599 6.433 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224668617 MCRJIOKKIOFSHA-OAQYLSRUSA-N 450.623 5.229 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 224729513 ZATBEPBTOZJDKJ-XMMPIXPASA-N 467.009 5.452 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccc(C(C)(C)C)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224782710 ASKIKWCSYZGXNQ-SSEXGKCCSA-N 498.711 6.390 0 40 JKAB Cc1cccc(CSCCNC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)c1 224786393 NQSPYVDBMDORHC-KQWNVCNZSA-N 450.629 5.185 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 224914631 TXYQZAVDHXOPGT-INIZCTEOSA-N 483.461 5.179 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224942896 HMZCYYSWZBXLNW-QHCPKHFHSA-N 461.071 5.195 0 40 JKAB COc1ccc(CN(C(=O)CCSCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224972089 DHRVPKSIGOJPKJ-OAQYLSRUSA-N 468.663 5.185 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1OC 225182917 BNBFGGKVNPEFPU-UIOOFZCWSA-N 489.645 5.532 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(CC)cc1 225226111 IUEMWGYSSZBXKE-LJQANCHMSA-N 473.455 5.278 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225378842 CKSMYVWGGNQGDN-DEOSSOPVSA-N 475.460 5.835 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 225400340 BOGQJKWWWOSMLG-AREMUKBSSA-N 495.088 5.989 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 225461440 PYZFGNKLSLVJSP-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 225615209 QFTQQCUFIWYZIW-HRAATJIYSA-N 467.462 5.808 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 225616488 UTYCTDVMQYRQSS-JTSKRJEESA-N 481.489 6.198 0 40 JKAB Cc1ccsc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc2ccccc12 225698237 VGFXINORLUYNMD-BJKOFHAPSA-N 472.639 5.606 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)Cc2ccccc2)c1 225937431 ORHIWCOXPZHEHN-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C)N2CC(C)C 226095064 QEVUDPZQRVNVHT-UHFFFAOYSA-N 492.439 5.155 0 40 JKAB CCOc1ccc(N[C@H](NC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C(Cl)(Cl)Cl)cc1 245285559 XOIDZQZFBDSORF-ZWQIFLOQSA-N 465.849 6.381 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)cc(C)c2nc1O)C[C@H]1CCCO1 253500302 AVQLVFWNECUYQN-PKTZIBPZSA-N 480.657 5.211 0 40 JKAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCC3=CCCCC3)CCOCC2)cc1 257209550 BQVPNUKQUNSKRK-UHFFFAOYSA-N 451.582 5.847 0 40 JKAB O=C(CCCNc1ncccn1)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257243882 IIYROYRTRYFWOI-QFIPXVFZSA-N 469.511 5.037 0 40 JKAB CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)CC1 257280768 OMHFTCGVNJXATA-UHFFFAOYSA-N 459.609 5.110 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@@H]1c1cccc(Cc2cccc(F)c2)n1 257282292 OTDYVEKPQYLGLX-RUZDIDTESA-N 454.505 5.371 0 40 JKAB CC(=O)N(c1ccccc1)[C@@H]1COC2(CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2)C1 257297362 RGYDXBJGXAMVRX-SANMLTNESA-N 460.618 5.092 0 40 JKAB O=C(CC1(COc2cccc(Cl)c2)CCN(C(=O)c2ccccc2)CC1)N1CCCCC1 257311196 UIIMKXLKXQQLGT-UHFFFAOYSA-N 454.998 5.044 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](CCC=C(C)C)C(=O)O)[C@]1(C)CC3 257415567 FIWGZIBLJWZUEA-ZQNYWJNGSA-N 498.748 8.115 0 40 JKAB endogenous,in-man CCCCOC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 408582148 BPVYSGZWXCYDGG-UHFFFAOYSA-N 494.613 5.324 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 408593127 PDALRYILUJLGMB-UHFFFAOYSA-N 487.021 5.809 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(C)ccc1OC 408596717 TVIQZABKMMNARU-UHFFFAOYSA-N 462.575 5.078 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc(C(C)C)cc3)S(C)(=O)=O)ccc21 408625424 UXDHKHQJNDJEGI-UHFFFAOYSA-N 463.603 5.343 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)ccc1OCc1ccc(F)cc1 408633305 JUUVIAHACNOGJH-XKZIYDEJSA-N 451.475 5.772 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3c(C)cccc3C)cc2)c(C)c1 408647081 SKKIOBHQXWKCQF-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB CN(C)c1ccc(NC(=S)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1 408975916 CRWXKKOZZFUJCO-UHFFFAOYSA-N 477.597 5.629 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 408999164 PKSQLWBBKLZKSD-JOCHJYFZSA-N 450.922 5.051 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409020386 OTJGXGHXAHHAIF-WSDLNYQXSA-N 498.913 5.689 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409049420 WSWYTSBZBGAJCS-CDORBJOZSA-N 497.978 5.781 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409070527 YXBWOQIKYCPXQK-NNLQFVHNSA-N 496.368 5.179 0 40 JKAB O=C1/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)NC(=S)N1C1CCCCC1 409078825 DGYQOKLZWWRNIW-MOSHPQCFSA-N 489.410 5.558 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1Cl 409098810 QLIHTGJQCIISCN-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB COc1cc(CNc2cccc(C)c2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409118217 SWPMZYCDXRYXKZ-UHFFFAOYSA-N 476.392 5.454 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccccc3Br)cc2)cc1 409181429 CUHYLZLUKLMZMX-UHFFFAOYSA-N 453.288 5.016 0 40 JKAB Clc1ccc(COc2ccc(-c3nc4ccccc4s3)cc2Br)c(Cl)c1 409191854 OUDMEKPPKZWLKH-UHFFFAOYSA-N 465.199 7.612 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C)c(C)c1 409358342 DWZCRRFWPWIQED-UHFFFAOYSA-N 495.501 6.386 0 40 JKAB CC(C)CCC[C@]1(C)Oc2ccc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2[C@@H]2O[C@H](C)CC[C@H]21 585263325 XWJWCWFXQSFUNL-PGHHBOQMSA-N 493.644 5.946 0 40 JKAB CCc1nccn1CCOc1cccc(CN2CCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)c1 585273254 YTNINHJIAZPGCW-UHFFFAOYSA-N 498.067 5.201 0 40 JKAB CC(C)c1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cc1ccc(Cl)cc1)CCOCCO2 643564934 ODSCONUVSXJCAP-UHFFFAOYSA-N 478.032 6.035 0 40 JKAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCCCC1 714895 ZALCLGVEPQGHAO-RDJZCZTQSA-N 461.315 5.866 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc(C(=O)N(C)C)c1C 1002390 KHPCKIZBOZROKO-UHFFFAOYSA-N 450.969 5.055 0 40 JKAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)Nc2ccccc2Cl)cc1 1327424 AOZCYASTNQTBJX-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)Nc3ccc(OC)cc3)cc2c1 1327666 OGBGEQGFRSJDDI-UHFFFAOYSA-N 463.559 5.231 0 40 JKAB Cc1sc2ncnc(SCC(=O)Nc3ccc(Br)cc3)c2c1-c1ccccc1 1465497 NGIFXEXDRIHNGN-UHFFFAOYSA-N 470.417 6.160 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CC(C)(C)OC3 1834853 PXWNQZHNRHODRI-UHFFFAOYSA-N 486.659 5.432 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)c(C)c1 2063377 DBQOMZRZDCYFCD-GXDHUFHOSA-N 468.944 6.603 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(F)c3)n2-c2ccc(C)cc2)cc1 2204766 YHHJQXOANZKGMG-UHFFFAOYSA-N 476.577 5.641 0 40 JKAB CCOc1ccccc1OCCCCCn1c(-c2ccc(OC)cc2)nc2ccccc2c1=O 2241011 SKAINPVTDIBCCP-UHFFFAOYSA-N 458.558 5.720 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C)c4)n2)Cc2ccccc2O3)cc1 2691143 IKKGJBKVIMXJOU-UHFFFAOYSA-N 483.593 6.278 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 2792847 NAUDQUSYPRRAQU-UHFFFAOYSA-N 470.978 6.008 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)cc1C 2946115 CNUZYHGWMRMCIZ-UUYOSTAYSA-N 490.537 5.245 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccccc3)cs2)c1 3222609 WZDLITVLXSEIDI-UHFFFAOYSA-N 498.029 5.931 0 40 JKAB Cc1cc(Cl)ccc1OC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 3279905 HNIGNDJOFHPCGZ-UHFFFAOYSA-N 450.343 5.346 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccccc1 3291669 ZFEAZCLCUICVPI-ZOBSEURRSA-N 469.459 5.959 0 40 JKAB Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)n2)n1 3296125 HQGQQAZRFKHIAX-LBPRGKRZSA-N 467.740 5.028 0 40 JKAB Fc1cccc(-n2cc(-c3ccccc3)c3c(SCc4c(F)cccc4Cl)ncnc32)c1 3658687 KERWWOMPPLGMRB-UHFFFAOYSA-N 463.940 7.311 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)cc1 3667019 SLASFGMERMSHEF-UHFFFAOYSA-N 460.668 7.457 0 40 JKAB COc1ccc(CN2C(=S)S[C@@H](c3ccc(Cl)cc3)N2c2ccc(OC)cc2)cc1 5048778 RFZSVIAMZHZSHY-QFIPXVFZSA-N 457.020 6.311 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)cc1Cl 5949353 BLETYTNNHDOGSP-UHFFFAOYSA-N 481.961 5.688 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 6135507 HAAFKFBMUORVOU-UHFFFAOYSA-N 455.627 6.107 0 40 JKAB CCCCNS(=O)(=O)c1ccc2c(c1)nc(COc1ccc(-c3ccccc3)cc1)n2CCCC 6181544 TZNPTDXRMYXYLU-UHFFFAOYSA-N 491.657 6.161 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)N[C@H](C)c3ccccc3)cc2c1 6300494 MHVXRBWEUWVSOB-OAQYLSRUSA-N 455.627 5.783 0 40 JKAB CCCc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2c(=O)n1Cc1cccc(Cl)c1 6510985 UNMORQQLPIQMEC-UHFFFAOYSA-N 466.368 5.956 0 40 JKAB COCCCN(C(=O)COc1ccc2ccccc2c1)c1nc(-c2cc(OC)ccc2OC)cs1 6904349 CMGPHWHAJYEDAA-UHFFFAOYSA-N 492.597 5.429 0 40 JKAB CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)CC1 8444983 JWSPLIGIONQWRT-UHFFFAOYSA-N 493.651 6.560 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1cc(C(=O)NC2CCCCC2)ccc1Cl 8452583 PEHJIBRJLJZUSX-UHFFFAOYSA-N 461.005 6.563 0 40 JKAB O=C(Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)Nc1cccc2cccnc12 8707628 TXSRTOFVCVONMR-UHFFFAOYSA-N 486.380 5.524 0 40 JKAB CN(Cc1cccs1)C(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 8735764 BAQDTAUYWNRFOG-UHFFFAOYSA-N 469.035 5.459 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3ccc(F)cc3)cc2)cc1 8771983 FAEXPSOJVKFAKI-PQHLKRTFSA-N 464.540 6.955 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4cccc(Br)c4)ccc3O)nc2c1 8835184 MBPHPIAZWGUCHP-UHFFFAOYSA-N 496.386 5.707 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)NCc4ccccc4OC)nn3)s2)cc1 8875819 VQJHKWVFOSKSCC-UHFFFAOYSA-N 492.626 5.001 0 40 JKAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1 8918018 COJKTSQFSLKATI-PPSCSQRBSA-N 499.607 5.836 0 40 JKAB biogenic Cc1c(CCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c(=O)oc2c(C)c(OCc3ccccc3)ccc12 8918300 XWJHVXOLYFNZRI-JHOBJCJYSA-N 489.612 5.075 0 40 JKAB biogenic COc1ccc(-c2nnc(SCC(=O)N(Cc3cccs3)c3ccc(OC)cc3)o2)cc1 8966026 GWLBTZUZYQQBIS-UHFFFAOYSA-N 467.572 5.141 0 40 JKAB CCOc1ccccc1C(=O)NC(Nc1cccc(Cl)c1C)(C(F)(F)F)C(F)(F)F 9034168 FUDHLZPWCBPPHP-UHFFFAOYSA-N 454.798 5.710 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N[C@H]1CCCc2ccccc21 9057882 VQOHGVRWZOZHDC-FQEVSTJZSA-N 469.010 5.131 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 9119080 PIXGUKCPHGFNGQ-LJQANCHMSA-N 470.610 5.318 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)c2ccc3c(c2)CCC(=O)N3)n1-c1ccccc1 9155338 DCAGTQLRDGLBLG-UHFFFAOYSA-N 484.581 5.014 0 40 JKAB Cc1c(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 9199058 RNRFUVCRLRBRGZ-UHFFFAOYSA-N 461.514 5.123 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2F)cc1Cl 9237193 BGLLCXALZHMSMI-NHCUHLMSSA-N 495.967 5.144 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 9300950 QUXRQPPQOGBFMF-FREGXXQWSA-N 486.612 6.905 0 40 JKAB COc1ccc([C@@H](O)[P@@](=O)(O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)cc1 9310486 IEEDKELFULDVCX-OJLQDAEDSA-N 459.567 5.833 0 40 JKAB Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccccc2Br)c(C)c1 9359164 MEBBRNZBXHPPGT-UHFFFAOYSA-N 461.359 5.754 0 40 JKAB CCCC(=O)Nc1ccc(-c2csc(NC(=O)c3ccccc3SCc3ccco3)n2)cc1 9365187 GZWYEXPSGMXART-UHFFFAOYSA-N 477.611 6.686 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2nnc(SCc3cccc(C(F)(F)F)c3)s2)c1 9366789 HSJDRBCGGIPUOY-UHFFFAOYSA-N 455.483 5.119 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3ccc(C)cc3C)C2)nc2ccccc21 9382416 KBCNGWQXUDBWRW-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccc(C(C)C)cc1)N(C(=O)Nc1cccc(Cl)c1)CC2 9391345 YNTZSNINDYHSOO-RUZDIDTESA-N 495.019 6.691 0 40 JKAB COC(=O)c1sc2ccccc2c1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 9404687 GLZKUNCZXZNAAP-UHFFFAOYSA-N 480.567 5.049 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)n1 9431855 QZWBHHVNYSAISG-RMKNXTFCSA-N 464.041 5.541 0 40 JKAB Fc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Br)cc2)N2NC=NC2=N3)cc1 9461802 OLAOPWAHZBAODJ-PKTZIBPZSA-N 475.321 5.392 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2cccc(Br)c2)o1 9465221 RSAYRYKDLVIUQH-LBPRGKRZSA-N 489.420 5.421 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3OC)n2Cc2ccccc2)cc1 9493438 GOLOUBDQHKJZSM-UHFFFAOYSA-N 488.613 5.207 0 40 JKAB CC(=O)N(c1nc(/C=C/C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cs1)c1ccccc1F 9503740 IZWQWDIYRXHGLB-ZUURVNMSSA-N 493.560 5.115 0 40 JKAB CC(=O)N1CCN(c2ccc(Oc3nc(-c4cccnc4)nc4sc5c(c34)CC[C@@H](C)C5)cc2)CC1 9579663 DVAVRMUSJKJTJC-GOSISDBHSA-N 499.640 5.339 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccc(C)cc5)nc4c32)cc1 9583996 RKJAIPFBEIVPQZ-RUZDIDTESA-N 470.532 6.547 0 40 JKAB COc1ccc(NC(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)cc1Cl 9784970 JTAUAFFUPBFLNQ-UHFFFAOYSA-N 451.335 5.284 0 40 JKAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2nc(-c3ccc(CNC(C)=O)s3)cs2)CC1=O 9821977 LSHDYRQVLZWWHV-DOTOQJQBSA-N 496.658 5.013 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccccc23)c(C)c1 9829933 HBVJUPPZLDRFDS-UHFFFAOYSA-N 457.559 5.088 0 40 JKAB O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1cccc(Br)c1 9849872 OLJMOIYESTVVFT-UHFFFAOYSA-N 464.146 6.261 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2OCc2ccccc2)n2ncnc2N1 9907174 JHNMSQCEGMJXED-DEOSSOPVSA-N 471.948 5.438 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc(OC[C@H]2CCCO2)c(Br)c1 9925405 WVBCXDVJYRBUEG-OAHLLOKOSA-N 455.146 5.022 0 40 JKAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 9963258 VPACDQNMGUKXIS-FQEVSTJZSA-N 485.487 5.399 0 40 JKAB CN1C(=O)C(Sc2nnc(NC[C@@H]3CCCO3)s2)=C2CCCC[C@@]21c1ccccc1Cl 9995187 OQTTTYPXQDLPAT-RCDICMHDSA-N 477.055 5.070 0 40 JKAB CC(=O)Nc1ccc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)s1 9995976 WSBWBNIIOXSXBP-UHFFFAOYSA-N 464.978 5.485 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 10327926 HGGCZKSJUBXMFW-UHFFFAOYSA-N 499.419 6.365 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1 10334479 BVTQAEWUXOKCDV-UHFFFAOYSA-N 484.021 5.297 0 40 JKAB Cc1cc(NC(=O)c2ccc3ccccc3c2)n(-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)n1 11695423 VBTVGVGMFLPABJ-UHFFFAOYSA-N 495.930 5.074 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)no2)cc1F 11916905 FAPBQJZUFAIZOQ-UHFFFAOYSA-N 489.572 5.912 0 40 JKAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)N(Cc4ccccc4)c4ccccc4)c23)C1 12469586 UBDRXGJFAWLSOT-SFHVURJKSA-N 459.640 6.142 0 40 JKAB CC[C@H](C)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 12476929 ACWPYFHVBQWNIU-RBTNQOKQSA-N 489.685 6.423 0 40 JKAB Cc1ccsc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccccc1F 12478049 XJUSJIPTYUPVRF-HSZRJFAPSA-N 470.635 6.023 0 40 JKAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc(-n4ccnc4)cc3)[C@H]2c2ccccc2OC)cc1 12558964 QYIJVGJMSCKFPB-LEAFIULHSA-N 496.567 5.013 0 40 JKAB CCOc1ccc(C(=O)O[C@@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)cc1OCC 12566592 JYNHYTMPKMPDQJ-RUZDIDTESA-N 463.530 5.338 0 40 JKAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)ccc21 12595269 PGGQGMDOCNTZOX-XZOQPEGZSA-N 454.551 5.728 0 40 JKAB Cc1cc2oc(=O)cc(COC(=O)c3nc(Cl)c(Cl)c(Cl)c3Cl)c2cc1C(C)C 12638442 CVXTVRFWIXWMJV-UHFFFAOYSA-N 475.155 6.590 0 40 JKAB CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N(C)C[C@@](C)(O)c1ccccc1 12660083 IKQYKTNRSYLKJV-DTPRSJIUSA-N 485.709 5.786 0 40 JKAB biogenic C[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)C12CC3CC(CC(C3)C1)C2 12798078 IJKSSCPFMDPMMD-KSKOPSKJSA-N 456.681 5.079 0 40 JKAB O=C(Cc1csc(-c2cccc(Cl)c2)n1)Oc1ccc(I)cc1 12901513 PZEDDBKOSZJGLX-UHFFFAOYSA-N 455.704 5.216 0 40 JKAB CCN(Cc1nc(O)c2ccc(Cl)cc2n1)Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S 13071740 PJSVEJBNGORSEG-UHFFFAOYSA-N 475.405 5.053 0 40 JKAB c1ccc(Nc2cccc(Nc3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)c2)cc1 13074087 LXFPKLHLCHMNGV-UHFFFAOYSA-N 457.603 5.499 0 40 JKAB CCOc1ccc(CN(C)Cn2nc(Cc3ccccc3)n(-c3cccc(C)c3)c2=S)cc1OC 13074261 SYTFRLKEICZKHV-UHFFFAOYSA-N 488.657 5.799 0 40 JKAB COc1ccc(CN(C)CC(=O)Nc2ccc(Sc3cc(C)ccc3C)cc2)c(OC)c1OC 13097165 WHMNEIPUULICMV-UHFFFAOYSA-N 480.630 5.551 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)n1C 13115234 ACIJDYSSIZLVBT-LJQANCHMSA-N 485.613 5.012 0 40 JKAB Cc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 13496552 KXUMPRNWJYJZDE-AREMUKBSSA-N 474.651 5.747 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 13497675 AVYGOFOTDMNGFG-XMMPIXPASA-N 468.644 5.584 0 40 JKAB COc1ccc(C)cc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1cccs1 13497686 GWMSVYNORKRNLB-DEOSSOPVSA-N 468.644 5.502 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)c(OC)c1 13497860 XJOPHIGGWCJFKN-MHZLTWQESA-N 492.641 5.450 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCCC3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 13499096 RWAXRGZUYFNZSC-AREMUKBSSA-N 488.636 5.305 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCC2)cc1 13501331 LKHLFECNXIGEOI-NDEPHWFRSA-N 490.648 5.070 0 40 JKAB CC(C)(C)n1nnnc1[C@H](c1ccccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504065 NTSQAXQNJQVMLI-FQEVSTJZSA-N 478.950 5.012 0 40 JKAB FC(F)(F)c1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCCc3ccccc32)cc1 13561753 HNAOYAJGXFFTPW-DEOSSOPVSA-N 463.507 5.477 0 40 JKAB O=C(COC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1)Nc1cccc(Cl)c1Cl 13579033 LKHJZSZHWWBFRA-UHFFFAOYSA-N 474.369 5.598 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=O)c4cccc5c(Br)cccc45)cc3)nc2c1 13615691 ZFVNQXIYMBIHMB-UHFFFAOYSA-N 457.327 6.971 0 40 JKAB CC[C@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716429 WZHCZABGYFFZJL-RUZDIDTESA-N 482.671 5.779 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(CN(Cc2ccc(F)cc2)C2CC2)cs1 14066632 MIDAJTOKVVMHPL-UHFFFAOYSA-N 463.500 6.150 0 40 JKAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 14126517 ZCIPKHQMAFUPHY-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2)CC1 14273433 AJZSLRBCECKPDO-UHFFFAOYSA-N 472.372 5.564 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1 14279308 HXBDEBFTAQONFZ-UHFFFAOYSA-N 486.399 5.954 0 40 JKAB COc1ccc2c(Cl)c(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)sc2c1Cl 14358917 KQBVIUIVPCQOJJ-UHFFFAOYSA-N 480.413 6.201 0 40 JKAB CCc1cccc(C)c1Nc1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2ncccn12 15414267 HQTAQIRQDLZOHZ-UHFFFAOYSA-N 456.634 7.311 0 40 JKAB Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12 15842388 COUBSKNFCNVNOE-UHFFFAOYSA-N 483.582 5.728 0 40 JKAB C[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)c4ccc5c(c4)OCO5)c2)N3)C1 15947522 ATCULDRCTLLBFN-MCMMXHMISA-N 462.527 5.250 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccc(F)cc1 15947614 DMSSDKRHDFHYSA-PSLXWICFSA-N 480.561 6.059 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(C)cc2)c(NC(=O)COc2ccccc2C)c1 16044917 JZKJAHIWGKOYLF-UHFFFAOYSA-N 482.602 5.144 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OCC)cc4)nc3c2)c1 16678274 BFCYCDKWSDTHQO-UHFFFAOYSA-N 475.570 5.809 0 40 JKAB CCOc1cc(CNC[C@H](O)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16688566 QZYXGTPHCWWQCI-QFIPXVFZSA-N 480.819 6.448 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2CC)cc1 16845164 SRNHYTQCKPNILM-UHFFFAOYSA-N 465.600 5.274 0 40 JKAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 18100673 VAWKIFVVJANQRK-FKBYEOEOSA-N 469.324 5.053 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCc3ccccc3Cl)c(Cl)c2)cc1 20042392 LCBFRMQKCZKGLL-UHFFFAOYSA-N 477.413 5.465 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c(C)c1 20105846 INQOURXAFSWKHQ-IBGZPJMESA-N 471.022 5.865 0 40 JKAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)C1 20106016 VPRBACHVRVQXAN-JOCHJYFZSA-N 468.641 6.699 0 40 JKAB CC(C)C[C@@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1 20112357 TTXCGELMOKLJNK-QFQXNSOFSA-N 480.630 5.537 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449557 YRYKIGVQZFKMOE-CYBMUJFWSA-N 479.360 5.525 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2ccc(C(C)C)cc2)cc1 20493784 YMICUCVDAVQYRS-HXUWFJFHSA-N 468.594 5.330 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(CC(c1ccccc1)c1ccccc1)C3 20610367 LFAIXIPNDAFXDC-UHFFFAOYSA-N 487.599 6.676 0 40 JKAB biogenic CCOC(=O)c1nnc2c(-c3ccc(OC)cc3)c(C)nn2c1CSc1ccc(Cl)cc1 20633648 MIAWBVMZOIOBPU-UHFFFAOYSA-N 468.966 5.231 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)Cc1noc2ccccc12 20927301 BCUCZSQTIKHWIA-UHFFFAOYSA-N 456.933 5.535 0 40 JKAB Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](c4ccccc4)C(=O)N23)c(C)c1 21052986 FAPAFSCAAUNYJR-HSZRJFAPSA-N 454.555 5.007 0 40 JKAB CCOc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1 22110757 AMCMGTCXJBTXJL-UHFFFAOYSA-N 497.020 5.991 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 22430683 DLNJZFMDOYWZAU-SANMLTNESA-N 478.658 5.656 0 40 JKAB COc1cccc(-c2nn(Cc3ccc(Cl)cc3Cl)c(-c3cccc(OC)c3)c2C)c1 22535102 FHSPFYHBUITWBQ-UHFFFAOYSA-N 453.369 6.898 0 40 JKAB COc1ccc(Cn2nc(-c3ccc(OC)cc3OC)cc2-c2ccc(OC)cc2OC)cc1 22567978 GTXKPBIACLDMII-UHFFFAOYSA-N 460.530 5.308 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)nc(-n3nc(-c4ccc(C)cc4)cc3-c3ccc(C)cc3)n2)cc1 22741675 WLHFJNAFHCPUSY-UHFFFAOYSA-N 484.525 7.607 0 40 JKAB CN1CCc2c(sc(NC(=O)CSc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1 22808325 FDWLJUMPTGOJRS-UHFFFAOYSA-N 469.632 5.883 0 40 JKAB CCCCOc1ccc(/C=C(/CC(=O)N[C@@H](C)CCCC(C)C)c2nc3ccccc3s2)cc1 23955498 PMGAKGRENJXBHA-JPVAHNOFSA-N 478.702 7.737 0 40 JKAB Cc1csc(SCc2c(C(=O)NCc3ccccc3CN3CCOCC3)oc3ccccc23)n1 23956198 OKVKIJOPCJRINX-UHFFFAOYSA-N 493.654 5.252 0 40 JKAB CC(=O)Nc1ccc(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)cc1 24469374 FVFZKEBHFDYGIL-OAQYLSRUSA-N 459.527 5.454 0 40 JKAB O=C(Nc1ccccc1O)C1CCN([C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1 24835809 AQHYOUSFTNMSQR-AREMUKBSSA-N 453.542 5.148 0 40 JKAB Cc1cc(-c2cc(C(=O)O[C@@H](C)C(=O)N(C)Cc3cccc(F)c3)c3c(C)noc3n2)c(C)s1 28478412 VJBDPQQTFZDKNO-HNNXBMFYSA-N 481.549 5.220 0 40 JKAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 30754442 MQLGEDIPNIITTQ-NRFANRHFSA-N 458.967 5.245 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3CCc3ccccc3)c2)cc1 30756403 OLOHKNORPYQALE-UHFFFAOYSA-N 476.620 7.274 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)c3)nc2c1 32109327 YMGKJWCCEYTKDZ-UHFFFAOYSA-N 497.765 8.276 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1 32125391 GOVXAWHSGQNTEL-JOCHJYFZSA-N 471.601 5.180 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccc(-c2cccc(Cl)c2)o1 32126688 KHANRZOONPSJMB-UHFFFAOYSA-N 499.017 5.173 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=N/[N+]2=C2/NC(=O)S/C2=C\c2ccccc2)cc1 32597985 MXCJWXGTNLIFNG-NHWUTJRPSA-O 490.608 6.606 0 40 JKAB O=S1(=O)C[C@@H]2N=C(SCc3cccc(Cl)c3)N(c3cc(C(F)(F)F)ccc3Cl)[C@H]2C1 32640946 MYJVLPBDGQMJOC-RDJZCZTQSA-N 495.375 5.287 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)o2)cc1 32692882 FVRMIYMJTBEHED-UHFFFAOYSA-N 472.979 5.177 0 40 JKAB CCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OCc1ccccc1Cl 33735095 PSNTUEKIVVPNKW-UHFFFAOYSA-N 470.816 5.088 0 40 JKAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C 35242962 OUJXQTYPAMAMJU-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC(C)=O)ccc5[C@H]4CC[C@@]3(C)[C@H]2OC(C)=O)cc1 36612205 XTWNDBCQIVBUMG-COQRRYOUSA-N 474.597 6.102 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 38771176 HGTZJLVURSBJDF-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB CC(=O)N(C(C)=O)c1c(-c2nc(-c3ccccc3)cs2)c2ccccn2c1C(=O)c1ccc(C)cc1 39395726 HYYPEOBVGKPEDS-UHFFFAOYSA-N 493.588 6.169 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1)Nc1cccc(Cl)c1 44086101 SSFWQYHRPHALQG-UHFFFAOYSA-N 488.827 7.230 0 40 JKAB CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccccc1Br 45891002 AOAKVNWLKRVLLH-UHFFFAOYSA-N 491.021 5.679 0 40 JKAB C[C@H](N[C@H](c1ccc(F)cc1)c1cccs1)C(=O)Nc1ccc(Br)cc1F 57553699 BUNXEENNTHHAEK-HXPMCKFVSA-N 451.336 5.495 0 40 JKAB Cc1ccc(CN([C@H]2CCc3ccccc32)S(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)cc1 58167339 KZGWZMXHWVTHPD-MHZLTWQESA-N 474.626 5.109 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccccc1Br 59559205 KASRUIXQFFRLBV-UHFFFAOYSA-N 484.825 5.677 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4ccc(SC)cc4)no3)c(C)c2c1 71761911 SCXGORMJRAAKSX-UHFFFAOYSA-N 457.577 5.211 0 40 JKAB CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(OCc3ccccc3)c3[nH]c(=O)ccc13)C2 77032074 OTINTMLHLKCOBW-NDEPHWFRSA-N 482.624 5.022 0 40 JKAB in-vitro O=C(N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749054 YOUSZFJTJZGJIK-NDEPHWFRSA-N 463.533 5.888 0 40 JKAB COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 96335924 ICAGPVWVAFTKIV-NZQKXSOJSA-N 482.319 5.640 0 40 JKAB CCCc1nc(CSC2=N/C(=C/c3ccc(OC)cc3)C(=O)N2c2cccc(OC)c2)cs1 96988915 JHCKZIRFPDLEAO-LPYMAVHISA-N 479.627 5.790 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1c(F)cc(F)cc1F 101003515 HRDAQGIVPWWFEX-QKFIJCJASA-N 457.451 5.527 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccccc2Cl)C=C(c2ccccc2)N3)cc1 101517922 LPICGENYYNKSJE-QFIPXVFZSA-N 477.977 5.097 0 40 JKAB CCOC(=O)c1sc(NC(=O)C23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)c(C(=O)OC(C)C)c1C 101872931 MRQKJWPSAQEAJA-CZYYUPEPSA-N 461.624 5.734 0 40 JKAB CCOc1cccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)c1OCC(=O)O 106700496 QXPGASUUDLYBLW-IUXPMGMMSA-N 482.341 5.092 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(Cl)c1OCc1ccc(Cl)cc1 107042855 NXVMACCQCLDJGY-UHFFFAOYSA-N 454.756 7.376 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1ccc(F)cc1 108212633 FTBZWNXVPUNOCE-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C 222493615 PGKZYVSAOZYMRI-GBXCKJPGSA-N 468.638 5.094 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 222669754 CNDAMONRQWEOHQ-AREMUKBSSA-N 497.010 5.270 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222751380 AIULSPFXXFNHDQ-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 222786157 ITOJYIHSXFJIMN-DEOSSOPVSA-N 485.411 5.067 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 222794705 BDMHDPRYSGXELK-NRFANRHFSA-N 469.840 5.911 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 222881887 OBVZVKQXHLJFPI-LJAQVGFWSA-N 480.608 5.167 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 222980468 BHFLNYXWFOTDKR-INIZCTEOSA-N 493.431 5.029 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 223144446 BWDOWNIBHLKVQE-HZPDHXFCSA-N 497.886 5.527 0 40 JKAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223318000 HPJMIUFEQWILEC-MHZLTWQESA-N 488.971 5.398 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1C[C@@H]1CCCO1 223324005 GFSSWMPECPMHKF-RXYZOABWSA-N 474.413 5.800 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 223538069 XBQDPEUWIRISGL-HXUWFJFHSA-N 485.839 5.748 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1 223907309 VXSPDPAWOHKKNK-IZZNHLLZSA-N 469.614 5.124 0 40 JKAB Cc1ccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1 223916414 AOTMXNFOMMMTQO-UHFFFAOYSA-N 451.032 5.175 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1 224055799 RZHZLVJJLSOVBR-GDLZYMKVSA-N 486.656 5.664 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224073122 UOJGQQSSPRYWQE-XMMPIXPASA-N 452.639 5.129 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1c1ccccc1 224156756 WKPDDJCUINIJMM-XZOQPEGZSA-N 453.596 5.659 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)cc1 224199445 BCAKYVVOZZXUFL-DQEYMECFSA-N 457.624 6.620 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccccc1C(C)C 224229098 FNGOGYVRXPJFLJ-UHFFFAOYSA-N 454.364 6.412 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Br)c2)c1 224243782 VFLVTSHVIJQHJU-RPWUZVMVSA-N 489.442 6.120 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1C 224281562 ASUAPGURKQTENI-DQEYMECFSA-N 469.566 5.834 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 224348478 XLWHZCSIZRCFIM-DQEYMECFSA-N 469.566 5.779 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 224440047 SNGVCIMGOYMQRE-FQEVSTJZSA-N 487.880 5.824 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1c1ccc(Cl)cc1 224475358 GMBBZXWNZSXDSX-KAYWLYCHSA-N 481.024 6.856 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224706892 SIRCZDVIEXQWHC-NRFANRHFSA-N 468.663 5.103 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 224877432 YWNXBZCZBSSTED-OAQYLSRUSA-N 487.830 5.908 0 40 JKAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1OC 224925841 FYPOBQSWUPNKCM-QHCPKHFHSA-N 465.977 6.816 0 40 JKAB Cc1ccsc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N2CCC(C)CC2)c(Cl)c1 224976924 NYQMBLSWHVARBU-DHIUTWEWSA-N 483.106 6.518 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224981544 RMDXIHDVMCKILP-HHHXNRCGSA-N 492.660 5.532 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 225189272 IBBCLSIDMARVLH-XMMPIXPASA-N 456.627 5.483 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225324283 MYLWZEQJCWZUNC-XMMPIXPASA-N 491.503 6.557 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1C 225340845 SCCLJPZPQYOAKY-MUUNZHRXSA-N 486.656 5.547 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 225345457 HFZREAGCGINKFL-SANMLTNESA-N 482.690 5.575 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 225714095 AWJFPRSXFUYBKZ-JOCHJYFZSA-N 497.433 5.313 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1F 225719179 XXINJLXTMUTPKA-UHFFFAOYSA-N 476.957 5.456 0 40 JKAB CN(c1ccc(CC(=O)Nc2cccc(Cl)c2Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 225987402 UOKDEVYOASXKPD-UHFFFAOYSA-N 483.804 5.653 0 40 JKAB CC(C)(C)C(=O)N[C@@H](C[C@H]1CCCCN1C(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1 257273276 NFXQTCWBVNMNOH-UTKZUKDTSA-N 462.421 5.677 0 40 JKAB CSc1cccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2C)c1 408544163 SMGPYPAISJKTDI-UHFFFAOYSA-N 476.627 5.709 0 40 JKAB COc1cc(C(=O)Nc2cc(Cl)ccc2Cl)cc(Br)c1OCc1ccc(C)cc1 408553328 NWUQHXCXAMXITA-UHFFFAOYSA-N 495.200 6.904 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1NC(=O)c1ccc(C)cc1 408556635 IVHHGPPVMZOGLF-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1NC(=O)c1ccccc1F 408559187 VXUFWKDEUBTSHW-UHFFFAOYSA-N 462.930 5.239 0 40 JKAB Cc1ccc(C2=NN(C(=O)COc3ccc(C4CCCCC4)cc3)[C@](O)(C(F)(F)F)C2)cc1 408563988 UBICDNIMCYPDSM-XMMPIXPASA-N 460.496 5.309 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)cc1Cl 408617859 DRCXPYCXBZRTCE-ZDUSSCGKSA-N 491.824 5.085 0 40 JKAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]12 408620988 KWCJORYQYWKUGC-OLJONYEBSA-N 462.332 5.133 0 40 JKAB COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)cc(Br)c1OCc1ccccc1F 408630559 BSWGNBXIHGTCEM-MFOYZWKCSA-N 495.326 5.085 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc1 408635318 ZEVDUCNBJAHZSD-XKZIYDEJSA-N 496.382 6.696 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C2)cc1 408639486 XWFMSTAJHGXHMZ-FYYLOGMGSA-N 499.607 6.252 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)c3ccccc3n2)cc1 408646468 OQQHDBJXOHRDNA-UHFFFAOYSA-N 465.336 6.313 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1 408696442 BLEXNMIICZKLGX-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12 408719153 IDOICGFDORIWMT-FLLYCIPJSA-N 483.567 6.165 0 40 JKAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)NC1=S 409086651 RIHBUUQSYMWPPU-ZDLGFXPLSA-N 465.402 5.439 0 40 JKAB O=C(CN1C(=O)N/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O)Nc1ccc(F)cc1 409101131 VSDWNPPTDHJZNA-BKUYFWCQSA-N 481.936 5.162 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)ccc1OCc1ccc(Cl)cc1 409118034 YOBSUADECHTHIX-IWIPYMOSSA-N 461.989 6.861 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)cc1 409119686 XNOSBTJRQNHWIP-UHFFFAOYSA-N 472.566 5.865 0 40 JKAB COc1cccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 409143951 NPYQJCFNDAQHOS-UHFFFAOYSA-N 486.593 5.505 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)c3ccccc32)cc1 409145651 REFJERFWKADPDV-MFKUBSTISA-N 487.625 6.205 0 40 JKAB COc1ccccc1N1C(=O)c2ccc(C(=O)OCc3ccc(Cl)c(Cl)c3)cc2C1=O 409176567 RGYLCHRCPYAEBT-UHFFFAOYSA-N 456.281 5.160 0 40 JKAB CCOc1c(I)cc(CNc2ccc(Cl)c(Cl)c2)cc1OC 409196645 QQTXPZCZRPOMEJ-UHFFFAOYSA-N 452.119 5.617 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2c(C)n(Cc3ccccc3F)c3ccccc23)C1=O 409212404 LYLWAYKPCFIEOM-GEWRUKCFSA-N 480.561 5.515 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)C1=O 409231794 MFOKXCFKHPGSLQ-DEDYPNTBSA-N 476.392 5.409 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C1=O 409341544 FDGNLVKEYZYVSH-LPYMAVHISA-N 480.973 5.875 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4c(C)cc(C)cc4C)C3=O)o2)cc1 409374545 SKQVMNQGKLJLTJ-BKUYFWCQSA-N 492.622 6.339 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccc(Cl)cc2)cc1 409382935 YNDQAAWVTVQZHV-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB CC(C)Oc1cc(Cl)ccc1-c1ccc(C(=O)O)c(COc2cccc(Br)c2)n1 585265360 KMNVKRYLZOBMMO-UHFFFAOYSA-N 476.754 6.229 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(F)cc2)CO[C@H]1c1ccc(OCC(=O)Nc2ccc(N(C)C)cc2)cc1 585291556 ACXSLLVSBZADKG-TVHSXNCYSA-N 490.619 6.427 0 40 JKAB CCc1oc2ccccc2c1CN1CCC2(CCCCc3ccccc3OCC(=O)N(C)C2)CC1 643561305 DWGMEBHEJOTQDM-UHFFFAOYSA-N 474.645 5.841 0 40 JKAB O=C1CCCN1CCC(=O)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643569514 YXSKANFWZGBLNE-UHFFFAOYSA-N 461.650 5.389 0 40 JKAB Cc1cccc(C(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@@H]2Cc2ccccc2)c1 643582853 CLVRXZNSVDLMEC-MHZLTWQESA-N 484.640 5.774 0 40 JKAB CN1CCCCCCN(C(=O)CC2CCCC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583180 JTOWREVZIKJPEA-SANMLTNESA-N 476.661 5.732 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 848482 BMOISIRVCIYVPI-UHFFFAOYSA-N 456.855 5.097 0 40 JKAB COc1ccc2cc(CN(Cc3cccs3)C(=S)Nc3ccccc3OC)c(=O)[nH]c2c1 884776 OXQUMHDEPJZPSJ-UHFFFAOYSA-N 465.600 5.006 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3cc4c(C)nn(-c5ccccc5)c4s3)n2C)c1 899250 VCLSWTDIPGMBGZ-UHFFFAOYSA-N 474.615 5.230 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc(COc3ccccc3C)n2Cc2ccccc2)c1 916326 OFGCBSRIPBZVJJ-UHFFFAOYSA-N 489.597 5.206 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1 921848 CBFQGRZQGDMCTH-HHHXNRCGSA-N 470.617 5.433 0 40 JKAB Cc1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc5ccccc45)cc3C2=O)c1C 952522 WFOJGQZSQYFPID-UHFFFAOYSA-N 478.504 5.053 0 40 JKAB COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@H](C(C)(C)C)CC5)cc1 1326995 WNJZOXKVPWQRAC-CQSZACIVSA-N 481.647 5.229 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 1333803 AAXZPYXPWYKKNK-XMMPIXPASA-N 454.542 5.402 0 40 JKAB CC(=O)Nc1ccc(Oc2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccc(C)cc2)cc1 1403668 HNBJWVMKCFGTTR-UHFFFAOYSA-N 459.527 5.036 0 40 JKAB CC[C@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3ccc(Cl)cc3)n(C)c(=O)c21 1407723 RZCRIKSXUCZRCI-XMMPIXPASA-N 453.995 5.055 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)c1ccc(Cl)cc1Cl 1775185 JDZKCUOVGJKZCC-UHFFFAOYSA-N 461.684 6.765 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(C(C)(C)C)cc4)c3)nc2c1 1846779 KOFQBEJGGRQMNA-SFHVURJKSA-N 491.031 7.977 0 40 JKAB COc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Cl)cc2Cl)cc1 2049280 BWXLQKMRVAXDPH-UHFFFAOYSA-N 477.321 5.543 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1cccc2ccccc12 2074345 BLMZPGUIUXFMJV-UHFFFAOYSA-N 464.594 5.801 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)Nc4ccc(OCc5ccccc5)cc4)c(C)c3cc2c1C 2092966 JJWJTTNTGQVBPC-UHFFFAOYSA-N 481.548 6.615 0 40 JKAB biogenic Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2c(C)cccc2C)cc1C 2128611 KFOCDVRFLQNBEL-UHFFFAOYSA-N 456.615 5.823 0 40 JKAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc(C)cc4)C(=S)N32)cc1 2146498 YQXOATYYSBYOIQ-ILBGXUMGSA-N 453.567 5.133 0 40 JKAB biogenic CCc1sc(N(C(=O)CCc2ccccc2)c2ccc(C)cc2C)nc1-c1ccc(OC)cc1 2170915 WARVLMREDBMFQP-UHFFFAOYSA-N 470.638 7.295 0 40 JKAB Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1 2182384 YSUKBOTWMBAMNF-SFHVURJKSA-N 450.604 5.983 0 40 JKAB Cc1cccc(S(=O)(=O)c2c(N)n(Cc3ccc(Cl)cc3)c3nc4ccccc4nc23)c1 2244964 CBQGPGZIYSLLJH-UHFFFAOYSA-N 462.962 5.010 0 40 JKAB Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccccc2)cc1 2302776 GTKOIKBHPMURHF-GDLZYMKVSA-N 494.602 7.284 0 40 JKAB Clc1ccccc1CN(Cc1ccccc1)c1ncn(Cc2ccccc2Cl)c2ncnc1-2 2311855 KPAMVXJKUFIDJG-UHFFFAOYSA-N 474.395 6.340 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(OC)cc3)nc3c2COC(C)(C)C3)cc1 2343492 DJVJPOONXGHFMP-MRXNPFEDSA-N 479.602 5.131 0 40 JKAB CCOc1ccccc1Oc1c(C)oc2cc(OCc3ccc(F)cc3Cl)ccc2c1=O 2411763 MJTDEDXKAOUMJD-UHFFFAOYSA-N 454.881 6.664 0 40 JKAB biogenic CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1 2627626 IOQQNCKJUUSSSP-UHFFFAOYSA-N 488.613 5.379 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3c(oc4ccccc43)c2=O)c1 2715957 UTTWPOLJNBRNQS-UHFFFAOYSA-N 491.956 5.525 0 40 JKAB CC(C)OC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1cccc(Cl)c1Cl 2755060 YRNMXBOEVGNWHL-UHFFFAOYSA-N 468.789 7.193 0 40 JKAB COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(OC)c(OC)c(OC)c1 2889683 FOGMWWRKMKSHGZ-UHFFFAOYSA-N 461.923 5.133 0 40 JKAB Cc1ccccc1-n1c(CSc2ccc(Br)cc2)nc2ccc(Cl)cc2c1=O 3050386 KOICHDKMTYDVLF-UHFFFAOYSA-N 471.807 6.402 0 40 JKAB CCO[P@@](=O)(c1ccccc1)[C@H](NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 3200381 OYPMNMUIJNWYSA-QMTYFTJSSA-N 455.105 5.406 0 40 JKAB Cc1cc(C)c2nc(NC(=O)c3ccccc3C(=O)Nc3nc4c(C)cc(C)cc4s3)sc2c1 3218759 LHEYWOVUMZGCBY-UHFFFAOYSA-N 486.622 6.644 0 40 JKAB CCCCCCc1cc2c3c(c(=O)oc2cc1OCC(=O)Nc1c(C)cccc1C(C)C)CCC3 3233809 WRKJXDXPQCPHAK-UHFFFAOYSA-N 475.629 6.854 0 40 JKAB Cc1cc(Oc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc(C(C)C)c1 3284817 GAJVXZAPHJLDGI-UHFFFAOYSA-N 481.086 8.350 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@H](C)C(=O)N2CCc3ccccc32)nnc1-c1ccncc1 3347677 YVTMBPHEIWBCCB-QGZVFWFLSA-N 476.005 5.361 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Nc3ncnc4sc(-c5ccccc5)cc34)cc2)cc1 3419371 UAKQKANBNFESDB-UHFFFAOYSA-N 472.595 6.211 0 40 JKAB O=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)c1ccc(OC[C@H]2CCCO2)cc1 3450851 CRBKEDCYAMKIPB-SQHAQQRYSA-N 464.489 5.348 0 40 JKAB Cc1ccc(C(=O)[C@H](C)Sc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1C 3457303 ITDWCPSKGAVFBF-KRWDZBQOSA-N 460.624 5.916 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)Cc2nonc2C(C)(C)[C@@H]1CC3 5004493 QZPOCNRXNVNMQU-BTZJJRTQSA-N 452.727 8.295 0 40 JKAB COc1ccccc1N[C@H]1Oc2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C)OCO3 5742318 VADYNSKBISMIIG-YVAYWKMGSA-N 479.529 5.048 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2F)[C@@H](C(=O)NC(C)(C)C)c2cccs2)cc1OC 6074704 WCXNVMHGEGYASN-HSZRJFAPSA-N 484.593 5.203 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2C(=O)c2ccccc2Cl)c(C)c1 6321532 TWJBAGIQFWBFBO-UHFFFAOYSA-N 476.001 6.240 0 40 JKAB CC(=O)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nc(C)n2)cc1 8623423 QHMPNEONOHSJFM-GPUOULLFSA-N 488.563 5.220 0 40 JKAB biogenic,in-vitro Cc1ccc(-n2c(SCc3ncc(-c4ccc(Cl)cc4)o3)nnc2N2CCOCC2)cc1 8726000 UKPUZVZUZLFQEV-UHFFFAOYSA-N 467.982 5.013 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)cs2)cc1 8727582 MARVOLXKDUJYPR-DEOSSOPVSA-N 477.630 5.889 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(-c2ccc(Br)cc2)o1 8831857 METDLDSJPCPLQJ-UHFFFAOYSA-N 458.315 6.505 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)n2)cc1OC 8833146 QJUJYHWTUIXKTA-UHFFFAOYSA-N 484.002 5.761 0 40 JKAB Cc1ccc(Sc2cc(CSCc3ccc(Cl)cc3)nc(-c3ccccn3)n2)cc1 8888081 BVWPWTHNKGZZBG-UHFFFAOYSA-N 450.032 7.085 0 40 JKAB O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCC[C@H](c2nnc3ccccn23)C1 9049574 CPHBWBKMXREQKU-SFHVURJKSA-N 467.960 5.618 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C(C)(C)C)no3)n2C2CCCCC2)cc1OC 9053842 DOIJJURNORXAFY-UHFFFAOYSA-N 499.637 5.484 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl 9064956 VCULJCRLVXGRPI-UHFFFAOYSA-N 472.422 6.705 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@@H](C)C3)cc21 9119170 ZXOUPRXVXVUKQZ-KDURUIRLSA-N 498.664 5.873 0 40 JKAB COc1ccc(NC(C)=O)cc1Nc1nc(C)nc2scc(-c3ccc(OC)c(OC)c3)c12 9126477 SYZICFGVURYGRS-UHFFFAOYSA-N 464.547 5.395 0 40 JKAB COc1cc(N[C@H](C)C(=O)Nc2ccc3ccccc3c2)c(OC)cc1NC(=O)c1ccccc1 9127508 CNFDZNXGUYDSPX-GOSISDBHSA-N 469.541 5.548 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(Cl)cc1F 9327763 YDSMRXSULQTXJT-UHFFFAOYSA-N 484.984 5.862 0 40 JKAB COc1ccc(OC)c([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)c1 9345281 KZUHWRCMBWUSEU-FTJBHMTQSA-N 498.608 5.886 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)c1C 9364777 NTUIDISANLIEND-UHFFFAOYSA-N 456.637 5.041 0 40 JKAB C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9366167 RUTGPJXYQRXSLS-XOBRGWDASA-N 482.009 5.595 0 40 JKAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCc2ccccc2Cl)cc1 9382889 OPQWGSHKSWSBPN-UHFFFAOYSA-N 495.029 5.646 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccc(OC)cc4)c3c2N)cc1 9448811 BKISIIUDLVOUDC-UHFFFAOYSA-N 495.604 6.790 0 40 JKAB CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(Cl)cc3)=NN12 9462236 NKEYXPADDRLQDW-NRFANRHFSA-N 474.830 5.848 0 40 JKAB CCCCn1c(SCC(=O)c2cccs2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 9463816 AEFNJNYAMVWKCY-UHFFFAOYSA-N 478.683 6.505 0 40 JKAB COc1ccc(-c2coc3cc(OCC(=O)N[C@@H]4CCCc5ccccc54)ccc3c2=O)cc1OC 9484748 IHXJGKLKEFYCFQ-XMMPIXPASA-N 485.536 5.050 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1cc(Cl)ccc1Cl 9536033 MRVMOLIZKRDTMQ-MRXNPFEDSA-N 481.380 5.301 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCC(C)C)cc1 9751349 JCEZKEGKIORGDW-UHFFFAOYSA-N 465.575 5.318 0 40 JKAB CCC(=O)N(c1nnc(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)s1)C1CC1 9831848 PYZSCJHISDPAFI-QFIPXVFZSA-N 462.600 5.641 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(-c4ccc(C)cc4)cc3)nc3ccc(C)cc23)cc1 9933840 UNUXYYVMDNPPNG-UHFFFAOYSA-N 485.583 7.534 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)cc1 9969220 OAYLAKCOGASDCK-UHFFFAOYSA-N 463.588 5.347 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4ccc(Br)cc4)ccc3o2)cc(OC)c1OC 10120167 HPTXDBLMDSRVCU-UHFFFAOYSA-N 483.318 5.535 0 40 JKAB Cc1ccc(S(=O)(=O)CCC(=O)N(Cc2ccccc2)c2nc3ccccc3s2)cc1 10187488 HPEDCKFTKZKLEO-UHFFFAOYSA-N 450.585 5.002 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 10444309 BXFIKYQSZOIYOG-UHFFFAOYSA-N 494.613 5.129 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1c(F)cccc1Cl 12311659 OQHSGBDBKIHEOC-JOCHJYFZSA-N 467.997 6.101 0 40 JKAB CC(C)(C)C1CCC2(CC1)SC(NC(=O)Nc1ccccc1)=NN2C(=O)Nc1ccccc1 12364960 WLWKDLUFAQHYMI-UHFFFAOYSA-N 465.623 6.293 0 40 JKAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1ccn2nc(-c3ccc(Cl)cc3)cc2c1=O 12414774 VBAQUUQCUCRSJW-UHFFFAOYSA-N 474.948 5.615 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCC45CC6CC(CC(C6)C4)C5)c3N2)cc1 12420617 RGTPODQVQVCXGT-YHQJFZQXSA-N 488.554 5.498 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(C(C)C)cc2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)s1 12484676 JHJSCMNXSAHMKE-RPBOFIJWSA-N 491.657 5.567 0 40 JKAB Cc1ccc(C)c(N(C(=O)Cc2cccs2)[C@H](C(=O)NCCc2ccccc2)c2ccco2)c1 12492768 NTWRFAJPXSNFTG-MHZLTWQESA-N 472.610 5.634 0 40 JKAB O=C(NCc1cccnc1-n1ccnc1)c1ccc(CSc2nc3ccccc3s2)cc1 12520493 APCPLYVQJFTWQS-UHFFFAOYSA-N 457.584 5.099 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 12586466 JDSDVBUPARSYDD-RFWXGWTQSA-N 450.604 5.482 0 40 JKAB COc1cc(CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)ccc1OC(F)F 12638527 RIXRTSAVTNYFHI-UHFFFAOYSA-N 463.484 5.422 0 40 JKAB CC(C)=CCCC1=C[C@H](C)C(COC(=O)Nc2ccccc2)(COC(=O)Nc2ccccc2)[C@@H](C)C1 12654255 LFGMJEFIJHQQHH-ZEQRLZLVSA-N 490.644 7.819 0 40 JKAB biogenic CCc1ccc(OCc2nnc(SCC(=O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)n2CC(C)C)cc1 12656681 SLEXADNRVKUWLC-AGILITTLSA-N 487.710 6.172 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1OC(F)F)CN(Cc1ccccc1)C2 12660172 XFNKRZPCBRZYOL-XSFVSMFZSA-N 472.491 6.091 0 40 JKAB COc1ccc2c(=O)c(Oc3ccc(C(=O)N[C@@H](C)Cc4c[nH]c5ccccc45)cc3)coc2c1 12901751 ZHCOYWOGXPAQBM-KRWDZBQOSA-N 468.509 5.436 0 40 JKAB biogenic Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCN(Cc4nc5ccccc5s4)CC3)c2c1 13063369 MQAALFMKYLQAKS-UHFFFAOYSA-N 478.621 5.778 0 40 JKAB COc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)cc(OC)c1 13109377 MVUHGJAYTFYURO-UHFFFAOYSA-N 499.658 5.200 0 40 JKAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCc2c(Cl)cccc2Cl)c1 13129366 MPFQWKUFVQUGAC-HNNXBMFYSA-N 476.381 5.490 0 40 JKAB COC(=O)c1sc2cccc(F)c2c1CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 13148288 WGMOLKLRLAAUSR-UHFFFAOYSA-N 493.560 6.506 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1CCN(C(=O)/C=C/c1ccccc1)c1cccc(F)c1 13301232 BVYDFZPCRFEEIO-FOCLMDBBSA-N 464.496 5.322 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498446 WTZVMPRVQDFWNX-SANMLTNESA-N 488.636 5.575 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500104 WFCGHANAMXXHHL-VWLOTQADSA-N 488.611 5.296 0 40 JKAB Cc1cccc2cc(CN(C3CCCC3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c12 13500619 ZAQRHAJRQDWOCO-MHZLTWQESA-N 484.648 5.208 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(Cc3ccccc3)[C@H](C)C(=O)NC(C)(C)C)cc12 13502644 AMZPHJOCNSULRI-LJQANCHMSA-N 474.630 5.341 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3nc2Cl)C(=O)c2ccccc2)cc1OC 13561977 XGJGGFPYMGDEKD-UHFFFAOYSA-N 474.988 6.365 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc(Cl)c1OCc1ccccc1Cl 13616840 OJRIXRKVRLPYEI-JMIUGGIZSA-N 472.299 6.065 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1OC 13685509 RDGKJDBPFQYTET-FQEVSTJZSA-N 498.579 5.236 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc2ccccc12 13841907 BPECTBZJERWTID-UHFFFAOYSA-N 452.967 5.414 0 40 JKAB O=C(CSCc1ccccc1Br)NCCSCc1c(Cl)cccc1Cl 13895143 QGBRHUCKNNTLML-UHFFFAOYSA-N 479.292 6.039 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cs2)cc1 14184866 XKRRWPCXCPZAFH-UHFFFAOYSA-N 480.571 5.461 0 40 JKAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 14198245 CAXVQTPVIHIPCI-QGZVFWFLSA-N 462.619 5.552 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c(F)c1F 14273010 KMOYBTJOYKHLPH-UHFFFAOYSA-N 452.791 5.410 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 14273549 IJARKKKBAAVHEM-UHFFFAOYSA-N 468.384 5.137 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccccc1Br 14275417 MMZIOMGGCWNFLO-UHFFFAOYSA-N 485.794 5.773 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 14291039 VOGNXSPCCKVUHU-UHFFFAOYSA-N 486.015 5.833 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Nc2ccc(NC(C)=O)cc2C(F)(F)F)cc1 14729164 IBLSAIWYKIHBOL-UHFFFAOYSA-N 495.501 6.392 0 40 JKAB C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CC(=O)N(C2CCCCC2)C2CCCCC2)C1=O 15329828 HFUOCLYAIHPBML-DEOSSOPVSA-N 480.436 5.254 0 40 JKAB O[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(Cc2ccc(-c3ccccn3)cc2)C1 15674286 IYYKLIPGROAYDW-KNQAVFIVSA-N 482.462 5.005 0 40 JKAB biogenic,in-vitro COc1ccc(CNC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)cc1 15860671 ZWNHMBNEDIDFCV-UHFFFAOYSA-N 491.613 5.998 0 40 JKAB C[C@@H](OC(=O)CSCC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 16044793 DOGXXJFAWQKWLR-QGZVFWFLSA-N 498.988 5.374 0 40 JKAB CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1 16139057 FZNIODWLFSXRCP-DHZHZOJOSA-N 484.383 5.574 0 40 JKAB COc1ccc(C(=O)c2noc(-c3cccc4ccccc34)c2S(=O)(=O)c2ccccc2)cc1 16216385 VKDLEUROVZZILU-UHFFFAOYSA-N 469.518 5.567 0 40 JKAB Clc1ccc(CSCCCCCCSCc2ccc(Cl)cc2Cl)c(Cl)c1 16385032 NOINSBVEUGSLFY-UHFFFAOYSA-N 468.342 9.027 0 40 JKAB CCOc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc(Cl)c1OCc1ccc(Cl)cc1 16688457 HAMKEAGDWVURBL-ILGMFUTISA-N 488.499 7.810 0 40 JKAB CCOc1cc(CNCc2ccc(F)cc2)cc(Br)c1OCc1ccc(F)cc1 16688502 HQJLYUBXOHOAFL-UHFFFAOYSA-N 462.334 5.995 0 40 JKAB CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 16751248 PADLYQZAPZCAEM-VWLOTQADSA-N 455.510 5.336 0 40 JKAB O=C(CSc1nccn2nc(-c3cccc4ccccc34)cc12)Nc1ccccc1C(F)(F)F 16840622 JOBVUVXGMLGIGS-UHFFFAOYSA-N 478.499 6.299 0 40 JKAB Cc1ccc(-c2noc(-c3cccn(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c3=O)n2)cc1 16843485 FFEGRWVEFUFJGZ-UHFFFAOYSA-N 488.853 5.185 0 40 JKAB O=C(CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccccc1)Nc1cc(F)ccc1F 16845308 ATXSRMNRLCJOKQ-UHFFFAOYSA-N 494.548 5.064 0 40 JKAB CCOc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1 17307561 KGEUISUAEMCHHM-DEOSSOPVSA-N 498.612 5.292 0 40 JKAB CN=[S@](=O)(OCCCCCCCCCO[S@](=O)(=NC)c1ccc(C)cc1)c1ccc(C)cc1 18179322 KKKWOVWJZWIUFO-CZFRINIUSA-N 494.723 6.511 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(Cl)c(Cl)c1 19820325 TZHRKIIIMVSSIS-GOTSBHOMSA-N 494.378 5.659 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 19856241 RHMSDNIPIRPASU-UHFFFAOYSA-N 485.049 6.133 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c(C)c1 20105844 INQOURXAFSWKHQ-LJQANCHMSA-N 471.022 5.865 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 20106236 VVKXCBGTEOCGGC-MMTVBGGISA-N 474.626 5.393 0 40 JKAB Cc1c(Br)c(N)c(Br)c2nc(-c3cccc(Cl)c3Cl)oc12 20343598 KFUNASNMIIGLQV-UHFFFAOYSA-N 450.945 6.217 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 20610390 PUPGTMMXTKJLAK-SDNWHVSQSA-N 458.880 6.125 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(Oc2ccccc2)cc1 22248754 FOXXYCXDAWCBPZ-UHFFFAOYSA-N 488.993 5.180 0 40 JKAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccccc3)C2)cc1 23055307 YRBXMNZISXCWJA-QHCPKHFHSA-N 467.978 5.093 0 40 JKAB Cc1nc2sc([C@H](c3ccc(Br)cc3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 23157021 QZBCRTCEKDULDB-NRFANRHFSA-N 497.462 5.611 0 40 JKAB C[C@H](NC(=S)Nc1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182399 LJUKHFNMUDXQPA-MBSDFSHPSA-N 454.640 5.126 0 40 JKAB COc1ccc(CC(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)N2CCCCC2)c(OC)c1 23272059 NYCMCOQXNRTNIA-UHFFFAOYSA-N 478.614 5.548 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)o2)C(C(=O)OCc2ccccc2)=C(C)N1 26963623 FQEZNZRGNPVHGW-UHFFFAOYSA-N 457.526 5.310 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccnc1 28674989 IPJKTPDBGAMDAT-OAQYLSRUSA-N 491.620 6.424 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 30868169 NLBNOARGWZHFTJ-UHFFFAOYSA-N 497.831 5.501 0 40 JKAB Cc1nn(COc2cccc(F)c2)c(C)c1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 32610181 PLQYQCAFHOVQKP-CQSZACIVSA-N 452.313 5.388 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nc(SCc2ccc(F)cc2)ncc1Sc1ccccc1 32622819 KWHZMIGASTYZAJ-UHFFFAOYSA-N 482.005 6.965 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)C4CCCCC4)cc3s2)cc1C 33000766 XHVYAAKFHKNELS-UHFFFAOYSA-N 453.633 6.163 0 40 JKAB Cc1ccc(NC(=O)Nc2cccc(Cl)c2C)cc1OCc1cc(=O)n2cccc(C)c2n1 33067943 YEUOOYUHNWAAFF-UHFFFAOYSA-N 462.937 5.496 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2cc(Cl)ccc2Cl)o1 33737394 INUPCLGCNGCXQZ-UHFFFAOYSA-N 494.831 6.634 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@]12C 33902369 PYXFVCFISTUSOO-DGBMJXGUSA-N 460.743 6.501 0 40 JKAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1Cl 34868934 STYSOYXMTAXRIZ-MRXNPFEDSA-N 491.034 5.119 0 40 JKAB CC(=O)c1cccc(N2C(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3)SC2=S)c1 35039277 KUNFPJFHHZXNBE-OEAKJJBVSA-N 480.010 6.527 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)SC2=S)cc1 35039714 UYGVBILVRQYGOW-NDENLUEZSA-N 460.407 7.222 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43727083 FVNNIZBJYDGJKY-WOZUAGRISA-N 469.368 5.124 0 40 JKAB O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 57333411 VFEORUGXLJYINJ-UHFFFAOYSA-N 464.308 6.387 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@@H](CC)c3nnnn3C(C)(C)C)cc2c1 57640646 OBCSILAVKKLLTP-VWLOTQADSA-N 472.637 5.294 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641490 YKQXRXGLKIDTDP-VWLOTQADSA-N 490.677 5.852 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 57688700 SREQHYPJWUWOLR-UHFFFAOYSA-N 461.418 5.186 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2c(oc3ccccc32)c1=O 67240049 MVTJNQZGKLGKOU-UHFFFAOYSA-N 481.883 5.566 0 40 JKAB Cc1ccc(C)c(CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc3c(c2)OCO3)c1 67259796 IQAFPLODGAJMON-UHFFFAOYSA-N 470.550 5.829 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)Nc1nc2ccccc2s1 67689452 UZRSZEUEHFFWGF-UHFFFAOYSA-N 493.013 5.439 0 40 JKAB Fc1ccccc1-c1nc(CN(CCn2cccn2)Cc2csc(-c3ccccc3F)n2)cs1 70036923 HKQHQUFJIPTLLC-UHFFFAOYSA-N 493.608 6.111 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(N(C(=O)OC(C)(C)C)c3ccccc3)nc2)cc1 72215812 TZCCRKCGBYCDSQ-DEOSSOPVSA-N 493.629 5.989 0 40 JKAB COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)c4ccccc4)C=C3C)nc2c1 72320982 CBLICIHWAKRALM-VABKMULXSA-N 459.590 5.177 0 40 JKAB biogenic,in-vitro COc1ccccc1[C@@H]1CC(=O)Oc2cc3c(c(O)c21)C(=O)O[C@H](C)CCCC(=O)CCC/C=C/3 79188405 MYNUBSUOSNTHMV-GJLJLYNDSA-N 478.541 5.324 0 40 JKAB COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115352 FZBPITLPJSNAHH-LJQANCHMSA-N 467.477 5.114 0 40 JKAB biogenic COc1ccc(-c2nc(-c3noc4ccc(C(=O)Nc5cccc(OC)c5)cc34)cs2)cc1 96154454 SEQPSNAQFUSDES-UHFFFAOYSA-N 457.511 5.888 0 40 JKAB CC(C)(C)c1ccc2c(c1)[C@@H]1c3ccc(C(C)(C)C)cc3[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 100494553 XZSYKISTXRXTNP-JUDWXZBOSA-N 463.621 6.678 0 40 JKAB CCC(C)(C)c1ccc(OC[C@@H](O)CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(C(C)(C)CC)c1 100753502 ITCUJNFERKWPKY-FIXSFTCYSA-N 480.693 5.083 0 40 JKAB biogenic COC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@H]1[C@@H]2CC[C@H](C2=C(C)C)[C@@H]1C(=O)O 102208849 PWOUHRSFYLGPIH-IGGITPCTSA-N 467.587 5.318 0 40 JKAB C[C@H](NP(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 102326144 GZELMMQFHZYUJO-QBMUOGCHSA-N 460.385 8.154 0 40 JKAB Cc1ccc(C(=O)[C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN23)cc1 106937207 BPONIWPOZOTVEY-DHLKQENFSA-N 451.353 6.363 0 40 JKAB CCCC[Sn](CCCC)(CCCC)OC(=O)[C@H](OC(C)=O)c1ccccc1 195998884 WJLNJZMTFIOXKN-RASHCQHBSA-M 483.237 6.180 0 40 JKAB Cc1nc(C)c(-c2cc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)c3ccccc3n2)s1 215696319 ZTMZOFHMMGYPQC-UHFFFAOYSA-N 471.365 6.322 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222751789 GHPDTYWPIRYGQE-GOSISDBHSA-N 491.495 5.323 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)NCc1cccc2ccccc12)S(=O)(=O)c1ccccc1 222832870 UTXZKXSLBMUANR-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 223165800 IWLUFIJZIVEOFP-IBGZPJMESA-N 495.845 5.203 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)C 223222845 QHFCEMCEGFOHDU-MHZLTWQESA-N 472.629 5.273 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1C(C)C 223315762 DRYVGHUNIVWVDH-GOSISDBHSA-N 493.069 5.446 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 223325411 MAXHSIYNCAUCFF-JJEOQYAHSA-N 453.995 5.455 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)cc2)cc1 223422092 PWUNESGJJMYJJN-NRFANRHFSA-N 450.604 5.236 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 223439590 XZFNLWANUXTZNC-FTJBHMTQSA-N 490.028 6.485 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1Cc1ccccc1 223457936 UJZCEWXQVFKKNS-IZZNHLLZSA-N 453.615 5.116 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1C 223652477 LBRWWRSZSUFLDG-BKMJKUGQSA-N 476.592 5.068 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 223702632 ZDZQCLCDTBODPT-NRFANRHFSA-N 465.421 5.404 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223737994 DNXKIOVBFUAZKO-FGZHOGPDSA-N 490.412 5.574 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 223818425 JAQNKKDXCLQJQJ-NRFANRHFSA-N 467.462 5.809 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N2CCOCC2)cc1 223942607 VSMDXSJXOKMHSD-VSGBNLITSA-N 495.652 5.194 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SC(C)C)s3)ccc2C)c(C)c1 224052266 HCMDDWDHRBEQMG-UHFFFAOYSA-N 476.649 5.017 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1Cl 224061339 RTZFHAPSHDPIGS-DHIUTWEWSA-N 471.026 5.320 0 40 JKAB COc1cccc(OCc2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2OC)c1 224255067 JHEGQYCXPXWQBM-UHFFFAOYSA-N 455.510 6.327 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1C 224279030 ZABCZJMCXLPNEB-FTJBHMTQSA-N 473.045 6.628 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(OC)cc1 224311275 HFEOPVHQMGGVBS-VWLOTQADSA-N 487.040 5.374 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)OC)cc2)cc1 224354367 LMNLPFOYEHNQIG-UIOOFZCWSA-N 482.609 5.398 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224409607 QKEUXVGGSIYFJP-LJQANCHMSA-N 479.448 5.650 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 224439613 YJMXIPBQZKDZJV-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccc(Cl)cc1 224503367 QLCMOGVZLTYVAK-UHFFFAOYSA-N 468.956 5.419 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224529269 APXOPIIGLOMPHZ-SVBPBHIXSA-N 468.626 5.734 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc2ccccc2c1Br 224694313 NXHKFIIZOOHUSF-IBGZPJMESA-N 497.433 5.233 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 224766526 SQKHYUZSBGAACY-RUZDIDTESA-N 483.439 5.701 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1CN(C)S(=O)(=O)c1ccccc1 224812455 CBGGWLGVYJCJGF-UHFFFAOYSA-N 472.994 5.120 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)c1 224849945 SLVXBKGKTCUPNA-ZEQRLZLVSA-N 492.004 5.115 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224919881 IIJRSCCVDKNVQA-MHZLTWQESA-N 493.047 5.500 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccn(C(C)C)c3)cc2Cl)CC1 224979159 HKYBXIBUACPNHK-CLJLJLNGSA-N 494.108 6.531 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 225062055 QLBHRYCWUJQSCR-MUUNZHRXSA-N 462.678 6.307 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 225157238 PHIOZILMANVMMJ-DLBZAZTESA-N 495.845 5.122 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)N[C@H](C)CC)cc1 225304590 WXADOOGDXDRBFB-SJORKVTESA-N 465.421 5.267 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225333280 JJDQGDXGJYQBNX-FQEVSTJZSA-N 490.258 6.176 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1c(Cl)cccc1Cl 225352086 ILJAWKCDVKPLGL-XMMPIXPASA-N 491.459 5.801 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 225364153 AJLQQZGAZBHIEF-QFIPXVFZSA-N 463.043 5.164 0 40 JKAB O=C(COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1)N1CCCC1 225528566 YPXOUXFGHYZUEK-UHFFFAOYSA-N 461.389 5.445 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 225696026 ZEVXQIBRHXWBQB-UTKZUKDTSA-N 465.421 5.403 0 40 JKAB Cc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975238 RGYNFKFJSCOIRC-UHFFFAOYSA-N 478.065 5.757 0 40 JKAB Cc1ccc([C@H]2CN(Cc3ccccc3)C[C@H]2c2cc(O)nc(NCc3ccccc3F)n2)o1 247879956 BSPCRAMYTBFTKM-YADHBBJMSA-N 458.537 5.218 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2cc(-c3ccc(C)cc3)n[nH]2)o1 257311122 UICAFBSPXDWWMW-XMMPIXPASA-N 456.546 5.340 0 40 JKAB O=P(O)(O)[C@@H](NCCc1cccc(F)c1)c1ccc(OCc2c(F)cccc2Cl)cc1 328593240 WDJPLTCDNFVQOH-JOCHJYFZSA-N 467.836 5.206 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSc2ccc(Cl)cc2)ccc1C 408547825 NMFIVJATVKEYBT-UHFFFAOYSA-N 475.035 5.280 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 408548475 SMUPGDYMPMLZJN-UHFFFAOYSA-N 489.062 5.588 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)o1 408632346 DPZASYUBEUXCPQ-ODLFYWEKSA-N 482.901 5.874 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 408669092 WGERVOFARMUFRO-PIBDYAPNSA-N 465.590 5.662 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1 408695912 UYTODDRYUWAKFM-UHFFFAOYSA-N 455.262 5.227 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2cccc(Cl)c2)cc1 408696576 AVGIPYKBAVTPDO-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Br)cc3)n2)c1 408697801 JRLOKKUUEDMAFO-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(F)cc2)cc1 408698379 NBHIPLORFPANNF-UHFFFAOYSA-N 481.325 5.487 0 40 JKAB Cc1c(Cl)cccc1NCN1C(=O)S/C(=C/c2ccc(I)cc2)C1=O 408725977 JQZBSSJAIDZVEB-CXUHLZMHSA-N 484.746 5.359 0 40 JKAB COc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2sc3cc(C)ccc3c2Cl)cc1 408841252 DWOOGUNCLHUXEW-UHFFFAOYSA-N 490.968 5.772 0 40 JKAB Cc1cc(I)cc(C)c1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 408909860 FFZFEAYFWFIGKP-NSHDSACASA-N 464.130 5.621 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)OCC)c1-c1ccccc1 409109454 FEMCWPONRXLFSB-UHFFFAOYSA-N 492.380 6.328 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3c(C)cccc3CC)n(-c3ccccc3)c(=O)c2c1C 409117957 RTTDDRJKALCCLV-UHFFFAOYSA-N 491.682 6.310 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccc(Cl)cc2)cc1 409118573 RJBQPARBNQHNFL-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc(Cl)c1OCc1ccc(Cl)cc1 409121530 WNKMHNHZHXMDRX-QRVIBDJDSA-N 496.434 7.514 0 40 JKAB COCCN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 409124538 KVWYUBGPWGRBGG-KEBDBYFISA-N 461.370 5.679 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccc(Cl)cc2C)cc1 409130809 UXTZJCDUMSQRDL-UHFFFAOYSA-N 471.022 5.716 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1Cc1cccc(Br)c1 409151687 CWOWIMVPCSPQIL-YBFXNURJSA-N 474.763 6.599 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O)Nc1ccc(F)c(Cl)c1 409227904 XDNBJISSAATSLD-MKMNVTDBSA-N 459.713 5.461 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367222 LNRNKHDYBVFSDC-UHFFFAOYSA-N 464.631 5.312 0 40 JKAB O=C1S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C(=O)N1Cc1ccc(F)cc1 409380376 LYGNDDXHWRJNFY-BNCCVWRVSA-N 450.274 5.475 0 40 JKAB CC1(C)Oc2ccc(OCc3ccccc3)cc2[C@H]2O[C@@H](CCc3ccccc3)[C@H](C(=O)O)C[C@@H]21 585264572 HFXODFOKOORLPB-ARXPIFDKSA-N 472.581 6.216 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCC(=O)O)Cc3cccc(Cl)c3)ccc2O1 585264652 QQCBUUTUHFJRLC-HHHXNRCGSA-N 498.406 6.047 0 40 JKAB Cc1onc(C(C)C)c1C(=O)N1CCCCCCCCN(C(=O)CC(C)C)c2ccccc2C1 643554120 LOEHPAGZCIRRRZ-UHFFFAOYSA-N 467.654 6.482 0 40 JKAB CCCCCc1ccc(C(=O)N2CCCCCCCN(C(=O)C(C)C)c3ccccc3C2)cc1 643588133 BPMIKZSURZVENX-UHFFFAOYSA-N 462.678 7.015 0 40 JKAB c1ccc2cc(-n3c4ccccc4c4cc(-c5ccc6[nH]c7ccccc7c6c5)ccc43)ccc2c1 2362801416 DLSJHSOHWXTYCV-UHFFFAOYSA-N 458.564 9.238 0 40 JKAB O=C(Nc1cccc(NC(=O)c2ccccc2I)c1)c1ccccc1Cl 704971 LHCPYBZKSPLGBZ-UHFFFAOYSA-N 476.701 5.449 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F)N1CCCCCC1 714910 JHLGEGSPKXCOGV-CABCVRRESA-N 461.315 5.866 0 40 JKAB COc1ccc(-n2c(-c3ccccc3OC(=O)c3cccs3)nc3ccccc3c2=O)cc1 727429 VIRFEYIHKNKKFK-UHFFFAOYSA-N 454.507 5.342 0 40 JKAB COc1ccc([C@@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 729446 NCDKICPBDXNMSP-FGZHOGPDSA-N 477.866 5.912 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 867034 TTWRCEJYIVWEGS-CVEARBPZSA-N 487.284 5.919 0 40 JKAB COc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc(OC)c1OC 881715 ARBNNCNQYIRZAF-UHFFFAOYSA-N 497.960 5.301 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4CCc4ccccc43)o2)c(OC)c1 929445 BGFWRPOIFZVDMO-UHFFFAOYSA-N 473.554 5.309 0 40 JKAB O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1Cc1ccco1)c1ccccc1 930200 RHRDWAQVAWGDMU-UHFFFAOYSA-N 472.492 5.525 0 40 JKAB Cc1ccc(C(=O)N2CCc3cc(-c4nc(NC(=O)c5ccccn5)sc4C)ccc32)cc1 1238180 GFZOJIIXQUPADV-UHFFFAOYSA-N 454.555 5.277 0 40 JKAB Cc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2F)cc1C 1332206 ACGNHIMGBBUMKX-VWLOTQADSA-N 472.495 5.398 0 40 JKAB CCOc1ccccc1C(=O)Nc1ccc2nc(C3CC3)n(Cc3ccc(C)cc3)c(=O)c2c1 1347238 HSKRIJJRLWRARH-UHFFFAOYSA-N 453.542 5.282 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4F)n12)CCCC3 1376483 HGBWPGGXZAACHB-UHFFFAOYSA-N 455.584 5.211 0 40 JKAB CCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1 1771751 NDRAJWFMHDVILI-HNNXBMFYSA-N 486.442 6.478 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OCc4ccccc4C)ccc3c2=O)cc1OC 1915200 ZZAAHNZDTWGIJZ-UHFFFAOYSA-N 470.443 6.383 0 40 JKAB biogenic O=C(c1ccccc1)c1cc(NC(=O)c2cc(Cl)cc(Br)c2O)ccc1Cl 1919881 OSSDLYHXWORNAE-UHFFFAOYSA-N 465.130 5.945 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(F)cc1 2094011 FLNRJADBDXXTCW-UHFFFAOYSA-N 463.936 7.471 0 40 JKAB CCc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 2219642 QEECWERQPVQDHB-UHFFFAOYSA-N 467.319 5.543 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1Cl 2319495 SFXJJAZGUDTKTM-UHFFFAOYSA-N 471.948 5.687 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2cccc(Cl)c2)cc1 2339283 FHGBIMFRRQODCO-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(Cc3ccccc3)nc3sc4c(c23)CC(C)(C)OC4)cc1 2340900 TWIGABHALUAXOM-UHFFFAOYSA-N 489.666 6.173 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2c(C)cc(C)cc2Br)cc1 2341319 CESZNJJBPJCZJK-UHFFFAOYSA-N 493.401 5.921 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccccc1F 2352382 PUTZQQXVNIHSEI-UHFFFAOYSA-N 462.550 5.414 0 40 JKAB CCc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)Nc2ccc(C)cc2)CCCC3)cc1 2365719 PRCPGRJFZSGUAC-UHFFFAOYSA-N 487.647 7.843 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccc(OC(=S)N(C2CCCCC2)C2CCCCC2)cc1 3079554 LFJPJAWLLQZABW-UHFFFAOYSA-N 486.681 7.723 0 40 JKAB Cc1cc2sc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)nc2cc1Cl 3170663 KMSAILAVEWZIJW-BWWMBTDCSA-N 456.954 5.655 0 40 JKAB COc1ccc(-c2nn3c(NC(=S)c4ccccc4)c(-c4ccccc4)c4c3n2CCCC4)cc1 3174112 OAUWVFUWFFELGQ-UHFFFAOYSA-N 478.621 6.602 0 40 JKAB CN(C)c1cccc(C(=O)O[C@@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c1 3250441 AGXNBZBLSKRECX-OAQYLSRUSA-N 476.882 5.962 0 40 JKAB aggregator O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1ncc(Cl)cc1Cl 3257281 SRIXQNGQZALZIM-CMDGGOBGSA-N 499.379 5.498 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)NC3CCCCC3)c12 3289689 SIVTZPKPHDFZOS-UHFFFAOYSA-N 468.557 5.002 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 3337464 QRLHVZZVIVDHLY-UHFFFAOYSA-N 494.956 5.589 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 3421518 VXLASUUINCOTGO-AVRDEDQJSA-N 458.587 5.261 0 40 JKAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)C(=O)Nc1ccc2c(c1)OCO2 3447374 XKOXZIWPUIGNQG-CYBMUJFWSA-N 471.966 5.013 0 40 JKAB COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)ccc1OCC(C)C 3636479 OXNHYHCUDKFWRL-RUZDIDTESA-N 494.613 5.124 0 40 JKAB Brc1ccc(N2[C@H](c3ccccc3)Oc3ccc4ccccc4c3[C@@H]2c2ccccc2)cc1 3672178 AFGSOPHWGPTKBA-KYJUHHDHSA-N 492.416 8.290 0 40 JKAB CCOC(=O)c1c(NS(=O)(=O)c2ccccc2)n(C2CCCCC2)c2nc3ccccc3nc12 6142877 NNIYCQPXWKTHST-UHFFFAOYSA-N 478.574 5.067 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(N)ccc2NCCc2ccccc2)sc2c1CCCC2 6195114 HWFSMBNEWUPPIR-UHFFFAOYSA-N 463.603 5.293 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)Nc2ccccc2OC)cc1 6281506 NTROAZQRJXTGEN-UHFFFAOYSA-N 473.598 5.253 0 40 JKAB CCc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4cccc(C)c4C)ccc3o2)cc1 6283987 YVKCITZYDCQKIC-UHFFFAOYSA-N 459.571 5.566 0 40 JKAB CCOc1ccc(C(=O)NC(=S)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1Br 8443405 DILWWOSVDBVGAG-ZHHULCEESA-N 465.457 5.057 0 40 JKAB Cc1cccc(C(=O)Oc2ccc(Sc3ccc(OC(=O)c4cccc(C)c4)cc3)cc2)c1 8453341 VOPMRRBKUWIGNP-UHFFFAOYSA-N 454.547 6.893 0 40 JKAB CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)n1 8455571 BBQWRTPGSQMHSJ-YORRSOOJSA-N 480.946 6.271 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3cc(OC)cc(OC)c3)c3ccc(CC)cc3c2=O)cc1 8603529 BGBMQMHVGDYMSB-UHFFFAOYSA-N 498.579 5.013 0 40 JKAB Cc1ccc(NC(=O)CSc2ncnc3c2sc2nc4c(cc23)COC(C)(C)C4)cc1 8741356 BEDCWOANNYOHJK-UHFFFAOYSA-N 450.589 5.130 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21 8755014 JOBDPVXKFCIWJZ-GOSISDBHSA-N 461.949 5.298 0 40 JKAB CSc1ccc(Cl)c(C(=O)NC[C@@]2(C)CCC[C@@]3(C)c4cc(C(C)C)ccc4CC[C@@H]23)c1 8815624 NOZXVYCVTKLPLQ-ITHJLQSDSA-N 470.122 7.626 0 40 JKAB biogenic,in-vitro O=C(Nc1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1)c1cccc(Cl)c1 8833131 SACDTJXIMREOMY-UHFFFAOYSA-N 494.403 6.526 0 40 JKAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C(F)(F)F)cc3)cs2)cc1 8851508 MUXJJMJAMBRWDQ-UHFFFAOYSA-N 481.521 5.083 0 40 JKAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1ccc(Cl)c(C(F)(F)F)c1 8855973 ISAIELWKSVZMFG-UHFFFAOYSA-N 451.297 5.201 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(CC)cc2)CC1=O 8871313 APJYKSRRMXFKSO-JOCHJYFZSA-N 469.585 5.597 0 40 JKAB Cc1ccc(C(=O)Oc2ccc([C@H]3N=C(O)c4c(sc5c4CCN(C(C)C)C5)N3)cc2)cc1 8923484 GJMLPEOIEVGGIN-QHCPKHFHSA-N 461.587 5.471 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)Nc1ccc(OCc2ccccc2)cc1 8985038 SRXVTDUWIGVVGE-INIZCTEOSA-N 465.962 6.088 0 40 JKAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(Cc1cccnc1)C3=O 9123877 HRQXWLJADQPEDM-OAQYLSRUSA-N 475.342 5.313 0 40 JKAB O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)N1CCC(Cc2ccccc2)CC1 9165169 RKULBLIQEATOKX-UHFFFAOYSA-N 486.015 5.588 0 40 JKAB Cn1c(NCc2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)nc2ccccc21 9186670 UJOQEKXRZATIMQ-GDLZYMKVSA-N 457.581 6.541 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238382 VDRMRNFMRCLZNI-UXHICEINSA-N 483.931 5.275 0 40 JKAB COc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2ccc(Cl)cc2)cc1 9250175 PKALZNNTSZVPOW-UHFFFAOYSA-N 455.967 5.344 0 40 JKAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2Cl)ccc1OC 9252862 ZDUBVIRZXZAQBX-UHFFFAOYSA-N 472.994 5.120 0 40 JKAB Cc1ccccc1-n1c(/C=C/c2c(C)n(Cc3ccccc3)c3ccccc23)nc2ccccc2c1=O 9308882 AYJASEDZLLZWSB-QZQOTICOSA-N 481.599 7.176 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2-c2ccc(C)cc2)cc1 9308943 WSKGHCVTYYFDTQ-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB COc1ccc(NC(=O)CCCSc2ccccc2)cc1S(=O)(=O)Nc1ccccc1Cl 9317247 FJNQNMKSNMSSHX-UHFFFAOYSA-N 491.034 5.660 0 40 JKAB COc1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc(Cl)cc2)cc1OC 9327972 VQVIKXMBYWSTEI-UHFFFAOYSA-N 451.931 5.851 0 40 JKAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccc(C(=O)c2ccccc2)cc1 9391593 IGSJHEBUPQSJGO-UHFFFAOYSA-N 459.958 5.756 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 9404902 HPKWYAMOGDGJKM-UHFFFAOYSA-N 476.602 5.293 0 40 JKAB O=c1c2c[nH]nc2nc(SCc2ccc(C(F)(F)F)cc2)n1-c1cccc(C(F)(F)F)c1 9434214 LIIJGZZRNGHISU-UHFFFAOYSA-N 470.398 5.439 0 40 JKAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc3c(c2)OCCCO3)cc1OC 9477419 XUPVZZSAWIMNIS-UHFFFAOYSA-N 485.540 5.029 0 40 JKAB COc1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)cc1 9578155 FWCLLRDVMLYCFB-UHFFFAOYSA-N 466.563 5.454 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3c(c(=O)n2-c2cccc(C(F)(F)F)c2)SCC3)c1 9602824 FXRXDROCCMJJEX-UHFFFAOYSA-N 491.560 5.247 0 40 JKAB Cc1ccc(-c2cnc(CCC(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)o2)cc1 9613890 CUCHCQDQWMZUFA-UHFFFAOYSA-N 489.597 5.042 0 40 JKAB CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)C(C)(C)C)cc3Cl)CC2)cc1 9662965 CCTQUTWRDICPIP-UHFFFAOYSA-N 458.002 5.076 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cccnc1 9663856 BEKJRGMCEFUIBA-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)c(C)n1Cc1cccs1 9669913 RLQHRNXUDGSEBY-UHFFFAOYSA-N 454.646 5.845 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C 9724536 WQAMLOWEANMQSZ-CYBMUJFWSA-N 458.012 5.057 0 40 JKAB COc1cc(C(=O)Nc2ccc(N3CCCC[C@@H]3C)cc2)ccc1OCc1ccc(Cl)cc1 10035110 VVGFRKKGFPPNNV-IBGZPJMESA-N 464.993 6.559 0 40 JKAB CC(C)CCn1c(=O)c2ccccc2n2c(SCc3csc(-c4ccccc4)n3)nnc12 10058334 BIXOJSYZGYZYAN-UHFFFAOYSA-N 461.616 5.506 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 10110513 TVNMDNWVMDSCNZ-UHFFFAOYSA-N 450.604 5.084 0 40 JKAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccccc1C(F)(F)F 11120404 JSXXDJKGTLDLHE-UHFFFAOYSA-N 474.504 5.643 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3oc4ccccc4c3C(=O)c3ccc(F)cc3)no2)cc1 11915058 CKZTXWCZIIPZGV-UHFFFAOYSA-N 456.429 5.719 0 40 JKAB COc1ccc(CCN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1OC 12479662 PDRDHIIICSLTMO-VWLOTQADSA-N 496.629 5.233 0 40 JKAB Cc1nc(SCC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)n(C[C@@H]2CCCO2)c1C 12507178 VSNRRMZZHMXJDJ-LADGPHEKSA-N 470.038 5.330 0 40 JKAB CC(=O)Nc1cccc(N[C@H](C)C(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c1 12557969 JABAESBYBVDUIN-QRQCRPRQSA-N 450.926 5.070 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12623629 AUFFXHSXAPUYQG-UHFFFAOYSA-N 476.945 5.156 0 40 JKAB CN(Cc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1)Cc1ccccc1Br 12766224 CSDKDMLSHRUKCV-UHFFFAOYSA-N 474.811 5.700 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N[C@H](C)CCc1ccccc1 12768320 SCCZDAOFRIZXOP-UXHICEINSA-N 457.599 5.004 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4cnn(Cc5ccc(F)cc5)c4)c3N2)cc1 12845057 BTHMUQRTUWVHFQ-YADHBBJMSA-N 480.494 5.191 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nc2ccc(SC(F)F)cc2s1 12852055 YAUXBRMRDMPBBB-LJQANCHMSA-N 491.629 6.302 0 40 JKAB CCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(NCc2ccc(F)cc2)s1 12916180 NRBCOSNRHPGHHF-UHFFFAOYSA-N 477.583 6.112 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)c1ccc2c(c1)OCCO2 13028132 IHZUQGVORGENDA-INIZCTEOSA-N 475.545 5.177 0 40 JKAB COC(=O)c1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2C(C)C)o1 13117024 HGPATBDGJFNTFG-UHFFFAOYSA-N 467.978 6.383 0 40 JKAB Cc1ccc(NCC(=O)Nc2nc(Br)sc2Cc2cc(Cl)ccc2Cl)cc1 13134561 UCTHWRWEGAOINI-UHFFFAOYSA-N 485.234 6.162 0 40 JKAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)c1ccco1 13148979 AMMVSTMECULCGX-UHFFFAOYSA-N 480.826 5.308 0 40 JKAB Cc1ccc(CN(C(=O)c2cnsn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c(C)c1 13494361 HQEXWFLZROOEIU-DEOSSOPVSA-N 480.609 5.127 0 40 JKAB Cc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)c3ccc(F)cc3)c3ccccc3)C[C@H]2C)cc1 13614752 LJJSBQGZUWOZSN-KPURRNSFSA-N 478.567 6.961 0 40 JKAB CCc1ccc(OCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c(Br)c1 13683833 IMECWDLLSUCACO-UHFFFAOYSA-N 481.390 5.002 0 40 JKAB c1ccc(OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)cc1 13786572 JYNCJIUSGGONQP-RUZDIDTESA-N 456.505 6.142 0 40 JKAB CCc1cc2c(=O)c(-c3c(F)cccc3Cl)c(C)oc2cc1OCc1ccc(C(=O)O)cc1 14066507 NXKCGOJXQGUHOB-UHFFFAOYSA-N 466.892 6.401 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 14153729 BYJNLGTVHSAWON-UHFFFAOYSA-N 450.604 5.790 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1c(O)ccc2ccccc12 14274545 OLZDHAYRDOLOSD-XYOKQWHBSA-N 483.376 6.639 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccc(C)c(Cl)c1 14275534 WZIFMESVPAWQSC-UHFFFAOYSA-N 494.016 6.715 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2 14358957 UZWXGFZHZFPLNV-SFHVURJKSA-N 493.584 5.664 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)n2)cc1OC 14856975 CIGMDBAHENHOAM-UHFFFAOYSA-N 478.549 5.283 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OCC 16737138 XSPKWRCTMGLGLL-XMMPIXPASA-N 456.498 5.044 0 40 JKAB Cc1ccc(SCc2nn(CC(=O)NC3CCCCC3)c(=S)n2-c2ccccc2)cc1 16769403 MMIHPCXSHWQNJF-UHFFFAOYSA-N 452.649 5.453 0 40 JKAB COC(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[C@H](C)C3)cc1 17246220 NUICEGNQVVMSDH-AWEZNQCLSA-N 462.596 6.189 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)c3ccccc3)n2-c2ccc(Cl)cc2)c1 19897513 JTQDCKPEDKZMPL-UHFFFAOYSA-N 464.978 5.516 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(OCCSc2ccccc2)cc1)c1ccccc1 20454755 DHACBBAGEQYHSD-MUUNZHRXSA-N 453.607 6.686 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(F)c(Cl)c5)o4)cc3n2)cc1 20610056 GKOVGPOJOLRZLD-UHFFFAOYSA-N 462.868 5.734 0 40 JKAB COc1ccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(C)c(C)c2)cc1Cl 21353772 DNAPOZMFPCFXSJ-UHFFFAOYSA-N 464.996 5.104 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 22274858 OBIDZLYFNMFOJG-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccccc1 22523418 MHEJBUZGTHNONO-WNJJXGMVSA-N 472.654 6.021 0 40 JKAB Cc1nc2sc([C@H](c3ccc(Cl)c(Cl)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22627195 FKEXLARGDYNLCB-IBGZPJMESA-N 492.407 5.162 0 40 JKAB CCOC(=O)[C@@H]1CCCN(c2nc(Nc3ccc(C)cc3C)nc(Nc3ccc(C)cc3C)n2)C1 22710790 ITPBZWKGYMLSSG-OAQYLSRUSA-N 474.609 5.372 0 40 JKAB O=C(OCc1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc2c(Br)cccc12 22712190 MOORMIITDPIPJB-UHFFFAOYSA-N 476.153 7.526 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nnc2-c2ccncc2)cc1C 24196083 CSOJEOJZJXKSRD-UHFFFAOYSA-N 494.418 5.439 0 40 JKAB O=C(COC(=O)c1ccc(Cl)cc1Cl)Nc1cccc(-c2cnc3ccccc3n2)c1 24522699 UUTDJIVSUUSJRD-UHFFFAOYSA-N 452.297 5.399 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(C)cc3)on2)cc1 27662631 PEMYPKDDEXFMIT-UHFFFAOYSA-N 451.482 6.209 0 40 JKAB Cc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)c1ccccc1 30757125 DTXKNVJTHNMOHC-AREMUKBSSA-N 497.060 5.096 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 30865635 YHTSJTGYWYJREU-OAHLLOKOSA-N 477.007 5.269 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)COc3cc(C)ccc3C(C)C)sc2c1 32118840 AVLMVHGUGQPQIG-UHFFFAOYSA-N 455.649 5.963 0 40 JKAB COc1ccc(C)cc1NC(=O)Nc1ccccc1SCc1cc(=O)n2cc(C)ccc2n1 33026513 FQRJXVJWSLVPSV-UHFFFAOYSA-N 460.559 5.256 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2sc(=S)n3c2nc(O)c2ccc(Cl)cc23)cc1 33251361 YLWXYYOUPQOOMY-UHFFFAOYSA-N 459.936 5.066 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4cc(Cl)ccc4C)o3)C2=O)o1 33726294 SFURDRXDAFQPIG-VXLYETTFSA-N 457.891 5.525 0 40 JKAB CCCC/N=C1\S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1CCCC 35041952 RAJUKNZUJUZLBI-ACWMPWAISA-N 457.039 6.792 0 40 JKAB CCOc1cc(CNCCc2ccccc2)c(Br)cc1OCC(=O)Nc1ccccc1 36611718 KBMXHTTVNAFZQA-UHFFFAOYSA-N 483.406 5.198 0 40 JKAB COc1ccc(NC(=O)CSCc2csc(NC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 38488564 KMPCEKMNTRZNPC-UHFFFAOYSA-N 496.536 5.686 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1)c1ccccc1 39762358 VMTONNMUBOPGDR-HXUWFJFHSA-N 476.020 5.682 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)CCCC2)c1 40020192 GHDGOFJJRAJVDQ-UHFFFAOYSA-N 492.645 5.014 0 40 JKAB COC(=O)c1c(CSc2nncn2Cc2ccco2)nc2ccccc2c1-c1ccccc1 40024973 DYTMNHAORRRLFY-UHFFFAOYSA-N 456.527 5.214 0 40 JKAB Cc1ccc(CN(C)C(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1 44948300 PUDHENRLTNTHSI-UHFFFAOYSA-N 491.440 5.540 0 40 JKAB Cc1ccc(C)c(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1 57486957 OFHZRQOVEPZJEP-UHFFFAOYSA-N 456.424 5.359 0 40 JKAB Cc1cc(CN2CCSCC2)ccc1NC(=O)c1cc(-c2ccco2)nn1-c1ccccc1 60331465 VNXWOJVNXWRBFG-UHFFFAOYSA-N 458.587 5.242 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2ccsc2c1=O 67689890 QKFMTYJRSAOQDL-UHFFFAOYSA-N 484.416 5.137 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)C(C)(C)Oc1ccc([C@@H]2CC2(Cl)Cl)cc1 72406022 JJXKVEUWWHHVQW-KRWDZBQOSA-N 451.350 5.111 0 40 JKAB Cc1cccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3ccccc3F)C2)c1 89669295 VTHFWHGGJJHLCM-NDEPHWFRSA-N 492.985 7.753 0 40 JKAB COc1ccc(/C(=C/c2nn3c(-c4cc5ccccc5o4)nnc3s2)c2ccccc2)cc1 96193966 UOOHDTVQNANUPS-LTGZKZEYSA-N 450.523 6.197 0 40 JKAB C[C@H](NC(=O)C(C(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2)C12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@@H]2CC[C@@H]1C2 100244001 RQIKJHBGAARHAO-OZGIRHQVSA-N 480.737 5.701 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]12 100521573 AUYPTYLMTORAHP-SNJRAOIRSA-N 489.615 6.409 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)o2)cc1 106721854 MBOXYGYTYURTJL-UNOMPAQXSA-N 486.412 6.738 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccccc1I 108012559 FKBVOHQHQWUFTP-UHFFFAOYSA-N 499.805 5.062 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=C(C)C[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 118914394 OGEFDNIZNJRWMH-DDUOTWJJSA-N 470.694 6.675 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(CSc2ccc(Cl)cc2)cc1 222634127 LVIIOKCBRVGHCX-UHFFFAOYSA-N 484.071 7.028 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 222740450 COFKEXRHVRCJBI-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222985969 MNCOPGJZQWTKDW-INIZCTEOSA-N 467.462 5.726 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)ccc2C)c1 223182629 RCORYMRONQOVKV-FQEVSTJZSA-N 462.615 5.392 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OCC)c(OCC)c1 223183636 FPUGBDCZDYQVRN-HXUWFJFHSA-N 489.056 5.404 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccco1 223361766 KMUGGCKYGZMFNI-YADHBBJMSA-N 480.387 5.870 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1Cc1ccncc1 223373128 BRYIPXFJIFEUFP-FTJBHMTQSA-N 453.615 5.116 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1Cl 223375717 ZZGFJSQICWBDBT-BJKOFHAPSA-N 462.981 5.838 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 223379683 ZMUNYVRVCHIWLG-SFHVURJKSA-N 481.489 6.118 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 223406508 CDOQQOUOALSFBJ-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccncc1 223513868 SAEOHPRYSFJOHP-XZOQPEGZSA-N 481.408 6.216 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 223527410 NUSOMNPXINAPGU-ZBLYBZFDSA-N 493.047 5.446 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223540297 PWYCQDLPGXXDGM-NEKDWFFYSA-N 491.075 6.054 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223574264 XOIWQNNFZMQQDQ-OAQYLSRUSA-N 499.866 6.056 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 223594812 VLUMFZRXEDCTKQ-FNZWTVRRSA-N 481.011 5.576 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCOc3ccccc3C(C)C)c2)cc1 223788372 WJRSILZCXQXTMF-UHFFFAOYSA-N 487.021 5.381 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 223796512 RYHIQUNJDBVFNB-QFIPXVFZSA-N 481.489 5.950 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)ccc1Cl 223856093 WYOYQSTWPXSRIS-QGZVFWFLSA-N 463.405 5.157 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1C 223964677 VWLGTJKVAZPORT-SFHVURJKSA-N 461.433 5.629 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 224023848 IXBUQPMQKIOJJO-MUUNZHRXSA-N 488.697 5.703 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)cc1Cl 224041786 LHYRMCRSDHGVSY-PKTZIBPZSA-N 471.026 5.320 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 224045685 GMRUARDTSSBYDZ-IBGZPJMESA-N 487.021 5.038 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1 224094756 IYXBCISOTWDQRW-NDEPHWFRSA-N 456.630 5.402 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1 224123672 RSXMIEQVZDQLGU-HNNXBMFYSA-N 497.886 5.527 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224209275 FEDPMFNRPORBBB-HXUWFJFHSA-N 461.071 5.380 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 224348193 HDXFZMZZUVQHRT-HNNXBMFYSA-N 471.812 5.215 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224444405 MDRUFAUYSTXUJN-HHHXNRCGSA-N 474.620 5.622 0 40 JKAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccccc1C(C)C 224569296 SBLLIQCOEVWRNX-UHFFFAOYSA-N 472.629 5.746 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1C 224573502 CHTRPJAVMUEYCC-AREMUKBSSA-N 497.466 6.011 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224589690 LQAKEXCDQSYOJG-MHZLTWQESA-N 478.677 5.792 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224864249 LMXHWMCBRJHVCD-MHZLTWQESA-N 493.047 5.500 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225122336 VKFSDLOPHWLHTP-HKBQPEDESA-N 496.695 6.773 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 225169427 XQECBOXGIVONDR-QGZVFWFLSA-N 451.007 5.046 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225281748 YCTUYOSANMJIQE-UONOGXRCSA-N 490.258 6.175 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 225285489 LYMCJKGGEVFNQD-SJORKVTESA-N 467.462 5.808 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225306355 MWJFSOROHCBMJP-PMERELPUSA-N 482.668 5.935 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(CC)cc1 225329648 PNGOYDIXXDCGOH-QHCPKHFHSA-N 463.449 5.822 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 225361428 JYWOSGJJMAAZIX-OAQYLSRUSA-N 465.421 5.323 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1 225376556 CBWGYYLQEZCUMK-NSOVKSMOSA-N 498.627 6.510 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 225569668 KJOOPWUMRSKIAK-AREMUKBSSA-N 494.657 5.392 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225614881 MECWTQYXLQHRBO-XMMPIXPASA-N 485.024 5.098 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SC(C)C)s3)ccc2C)cc1C 225649518 DVEMOVXOTFUMIW-UHFFFAOYSA-N 476.649 5.017 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 225739934 LYTLWHRFVOHVGX-NDEPHWFRSA-N 472.629 5.095 0 40 JKAB COc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225973057 LJJCBCYIABJRED-KRWDZBQOSA-N 474.074 5.316 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc3sncc3c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226017777 UXMHZXBXRICBPK-UHFFFAOYSA-N 486.018 5.088 0 40 JKAB Cc1ccc(N(C)C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 226020067 IVRZEKHEAFQMFI-UHFFFAOYSA-N 491.440 5.464 0 40 JKAB CC1(C)[C@H](CC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C[C@@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 253595859 JXULHEGZLRKCOQ-BXZHPWHRSA-N 456.715 5.701 0 40 JKAB C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(Br)c1O)C[C@]2(C)NC(=O)C1CCCC1 257305239 SPARIOMSLXWOOR-JYCQOMSASA-N 450.417 5.486 0 40 JKAB CC[C@H](C(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCCCC2)C1)c1ccccc1 257325070 WRHPDEDLNMLPBL-LITSAYRRSA-N 480.624 5.410 0 40 JKAB Cc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 260710200 DRBVIMBSELONOV-GOSISDBHSA-N 458.075 5.616 0 40 JKAB CSc1nc(Nc2ccc(Oc3ccccc3)cc2)c2c(O)ncc(Br)c2n1 265540524 BHUCHQCGXSYORY-UHFFFAOYSA-N 455.337 5.751 0 40 JKAB Cc1cccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(Cl)cc3)cc3cc(Cl)ccc32)c1 408580532 RERQPEUJBVDECT-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(OC(C)C)c3)ccc2Cl)c1C 408614760 HKNPTYSRRLNIOY-UHFFFAOYSA-N 472.994 5.797 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(C(F)(F)F)c1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408645646 AGCVSEOJFKEXGH-CSKPTYFESA-N 488.292 5.803 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2C)cc1 408673041 YCQAUAVDOAVBMY-UHFFFAOYSA-N 488.584 5.813 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408675049 GDDYQRPDQIDNEX-DHZHZOJOSA-N 493.607 5.045 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1 408693957 CYXKJLZCFFLKHS-UHFFFAOYSA-N 454.617 5.331 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nc2-c2ccccc2)c(C)c1 408696547 CDNOMYPZNPFZIR-UHFFFAOYSA-N 487.559 6.258 0 40 JKAB Cc1cccc(C)c1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2cccc(Cl)c2C)n1 408697258 IFDQUTLNXQJATA-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408702189 LGDPQZCDZCTIIE-UHFFFAOYSA-N 496.243 6.117 0 40 JKAB CCc1nnc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)s1 408750068 KEFDWYOFJKMEID-UHFFFAOYSA-N 469.617 5.002 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4cccc(F)c4)c(OC)c3)S2)cc1 408791254 XSGQNPRQYAFIFX-SCRHHBKZSA-N 499.007 6.229 0 40 JKAB CCCCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1OC 408816406 YNOVBMOJDBLURX-RWKDAGRZSA-N 479.666 6.928 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)cc2)S(C)(=O)=O)cc1C 408884783 VRAKGRFTFHPUIV-UHFFFAOYSA-N 491.440 5.506 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 408929856 OYQTYBJMYHWPDW-SGPNVBEDSA-N 493.785 5.381 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 409005443 ZZKFYUMYYSKBNX-QHCPKHFHSA-N 494.975 5.406 0 40 JKAB CCc1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 409027435 CHISRSRGOUHWQV-UHFFFAOYSA-N 463.386 5.390 0 40 JKAB O=C(Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2)c1ccc(Cl)cc1Cl 409069205 LYEJXNLHFSOLOX-UHFFFAOYSA-N 479.816 7.092 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)c1 409154364 GYSUYWITSVKPOL-UHFFFAOYSA-N 479.433 5.864 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)o1 409157152 QCWQUEZHZLOVAX-UHFFFAOYSA-N 452.561 5.120 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Br)c1OC(C)C 409232253 POKPLYBYXUICPC-YBFXNURJSA-N 473.367 5.036 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)C1=O 409238409 ZPEYKUOHOBUXPV-VXLYETTFSA-N 496.810 6.136 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2cc(C)ccc2C)cc1 409332013 JEKGKIKSEOIQEB-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1Oc1nc(Cl)ncc1F 409351640 XFWDKURMQCVXHY-WQRHYEAKSA-N 471.897 5.701 0 40 JKAB Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)NCC(C)C 585267702 VGPSTFJPNDLUDQ-SANMLTNESA-N 477.052 5.951 0 40 JKAB CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccccc4)ccc3O2)cc1 585267992 SYTMSIJMEUFGCT-LJAQVGFWSA-N 457.570 5.302 0 40 JKAB CC(C)N(CCOc1ccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)cc1)C(C)C 585274504 ZFAOIOFVRRXDSF-UHFFFAOYSA-N 475.073 5.244 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3c(C)cccc3C)sc2c1 706033 HBTIPPAMVSXCLG-UHFFFAOYSA-N 477.611 5.905 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(Br)o1 708653 UYDXYQCBQBVRFW-UHFFFAOYSA-N 499.180 5.962 0 40 JKAB Cc1cc(Cl)ccc1O[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc2c(c1)OCO2 720517 VBCNPYHIAZLNCZ-FCHUYYIVSA-N 475.850 5.931 0 40 JKAB CC[C@@H](COC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)CS[C@H]1c1ccc(C)cc1 850767 VAQWPTNJWPSUCW-JXFKEZNVSA-N 453.391 5.903 0 40 JKAB COc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1-c1ccccc1 892080 FFEBQQCLQNDNLK-UHFFFAOYSA-N 480.977 5.239 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 922020 BGJLHKDOMVYHLO-SANMLTNESA-N 480.605 5.662 0 40 JKAB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O 1006153 IRSNMXQBKBYWLF-CGZGFTBJSA-N 493.629 5.087 0 40 JKAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1c(C(=O)c2ccccc2)oc2ccc(Cl)cc12 1078547 DSIRVHRQSDFNRE-UHFFFAOYSA-N 486.911 5.332 0 40 JKAB CCc1cc([C@H](c2cccc(F)c2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1298768 KKTWDESFRZMMBL-DEOSSOPVSA-N 451.611 5.429 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=O)Nc3ccccc3F)cc2c1 1327213 KNGPVJZQBQKFOD-UHFFFAOYSA-N 459.521 5.473 0 40 JKAB Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=O)c3sc4ccccc4c3Cl)c(=O)[nH]c12 1346733 MHKSVJJQBPIJMU-GOSISDBHSA-N 466.990 5.526 0 40 JKAB Cc1sc(NC(=O)c2ccccc2-c2ccccc2)nc1-c1ccc2c(c1)CCN2C(=O)C1CC1 1366484 WONONSWNRXTAEA-UHFFFAOYSA-N 479.605 6.337 0 40 JKAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 1375518 IRZITSZQQZHHKE-XMMPIXPASA-N 474.609 5.059 0 40 JKAB CCc1ccccc1NC(=O)COc1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)cc(=O)c2c1 1978144 ZNFHNWUOABLBDA-UHFFFAOYSA-N 489.524 5.066 0 40 JKAB O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1 2083998 MBZJSWHCOCBOSW-UHFFFAOYSA-N 468.409 6.233 0 40 JKAB CCOC(=S)SCC(=O)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31 2141235 YDVNBUCQOFIRBN-JOCHJYFZSA-N 456.677 5.963 0 40 JKAB CCC1(CC)C(=O)[C@](C)(CC(=O)c2ccc(Cl)cc2)C(=O)O[C@@H]1c1ccc(Br)cc1 2192701 YDEWWQNSAIRCKG-OFNKIYASSA-N 491.809 6.355 0 40 JKAB CCN(CC)CCCNC(=O)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 2216562 GFVYHLFNAGPHKL-UHFFFAOYSA-N 488.341 5.184 0 40 JKAB Cc1ccc(CNC(=O)c2c(N)n(-c3ccc(C)c(Cl)c3)c3nc4ccccc4nc23)cc1 2257916 OALAYDOFIZCAFJ-UHFFFAOYSA-N 455.949 5.356 0 40 JKAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 2263686 MYUUHGPLKJUYAQ-HXUWFJFHSA-N 471.937 5.454 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)c1ccc(Cl)c(Cl)c1 2335483 RJFBGTDGBAXQAS-UHFFFAOYSA-N 465.814 7.294 0 40 JKAB COc1cccc2c1N(C(=O)c1ccc(Br)cc1)C(C)(C)c1ssc(=S)c1-2 2346395 FGRKKXPITHAHIP-UHFFFAOYSA-N 478.458 6.873 0 40 JKAB CCOc1cc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 2360312 UZDDSQDOZXFYOS-DEOSSOPVSA-N 493.918 5.744 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2cccc(C)c2)cc1 2423307 JPDNXGZRMQYJIY-JWQCQUIFSA-N 468.582 5.499 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2ccc(C)cc2Cl)cc1 2432049 OKLIITCLZAXEIS-UHFFFAOYSA-N 464.949 5.130 0 40 JKAB Cc1ccc(-c2nnc(Nc3cccc4ccccc34)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C 2587091 VWOCUMPBFNZJEF-UHFFFAOYSA-N 496.636 6.579 0 40 JKAB Cc1ccc(Nc2nc(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)cs2)cc1 2621043 GEKZXFRMMWXFJW-SFHVURJKSA-N 469.661 5.986 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3ccc(F)cc3)c2c1C 2623984 XUXNKTPWZKZPGG-UHFFFAOYSA-N 453.564 6.351 0 40 JKAB CC[C@@H](C(=O)OCC(=O)Nc1c(Br)cc(C)cc1Br)c1ccccc1 2627485 XQDNXTVTIJBMIO-CQSZACIVSA-N 469.173 5.196 0 40 JKAB CCOc1cc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@H]2c2ccccc2)cc(OCC)c1OCC 2724833 YGWAHSMTFCDRME-AREMUKBSSA-N 492.547 5.206 0 40 JKAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cc(C(F)(F)F)ccc1Cl 2799890 WTLYTCBFZGWBQJ-UHFFFAOYSA-N 481.805 6.158 0 40 JKAB O=c1oc(-c2ccc(Oc3cccc(-c4nc5ccccc5c(=O)o4)c3)cc2)nc2ccccc12 3144216 APSUUMUQKODXSK-UHFFFAOYSA-N 460.445 5.816 0 40 JKAB C[C@H](OC(=O)c1cc(O)c2ccccc2c1O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3260883 CKZKYVMVCDMUNZ-VIFPVBQESA-N 454.693 5.395 0 40 JKAB CCc1cc2c(=O)c(Oc3ccccc3)c(C)oc2cc1OCC(=O)c1ccc(C2CCCCC2)cc1 3295279 MTCHKYOBTIRDNX-UHFFFAOYSA-N 496.603 7.766 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)CSc3nnc(-c4ccco4)o3)n(-c3ccccc3)n2)cc1C 3348409 UXILNWZAFNWZFI-UHFFFAOYSA-N 485.569 5.838 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 3359268 RFTZPKKLVPCRKP-LFIBNONCSA-N 452.533 5.040 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)Nc2ccccc2Cc2ccccc2)cs1 3383291 CADCUIOYXXUKQK-WUKNDPDISA-N 453.567 6.070 0 40 JKAB CCCCNS(=O)(=O)c1ccc2c(c1)nc(CSc1ccc3ccccc3c1)n2CCCC 6132106 XGVQOVACSYDWLK-UHFFFAOYSA-N 481.687 6.360 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)c1 6886538 BHNWIQOWGVNDOB-RGVLZGJSSA-N 487.364 6.237 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3n2)cc1 8437812 YDKKSZNAXJYEKN-UHFFFAOYSA-N 484.987 7.237 0 40 JKAB CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cccc(OCc2ccccc2)c1 8606541 JNOZQUWFEDGAAM-GDLZYMKVSA-N 497.595 5.722 0 40 JKAB O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccccc2SCc2ccc(F)cc2)s1 8739659 CQDCUHDQLQLUFI-UHFFFAOYSA-N 454.527 6.420 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCc2nccc3ccccc23)cc1 8780113 DZKKGUMPAXGVJK-NDEPHWFRSA-N 492.579 5.018 0 40 JKAB COc1cc(NC(=O)COc2ccc3ccccc3c2)ccc1NC(=O)c1ccccc1Cl 8832317 NCYIDUDKIXDWHI-UHFFFAOYSA-N 460.917 5.772 0 40 JKAB CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC 8845255 HNVZWNHOGPKFJN-SANMLTNESA-N 473.529 5.227 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C(C)C)cc3)cs2)cc1 8850557 BPCFWSQKJGDTQH-UHFFFAOYSA-N 482.631 5.137 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 8902763 MZJKMODQEOKHSX-FMIVXFBMSA-N 489.940 6.707 0 40 JKAB COc1cc(C(=O)Nc2c(-c3cccc4ccccc34)c(=O)c3ccccc3n2C)cc(OC)c1OC 8997172 NHGBJFUUENFVTJ-UHFFFAOYSA-N 494.547 5.637 0 40 JKAB Cc1cc(C)nc(O[C@@H](C(=O)O)[C@](OCc2ccccc2)(c2ccccc2)c2ccc(F)cc2)n1 9057102 DVSLBDAAWVEUTF-LSYYVWMOSA-N 472.516 5.225 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCCCC3)cc21 9119167 QLJGHUCOURQSKE-UHFFFAOYSA-N 470.610 5.381 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(CC)ccc4o3)c2)cc1 9142424 YKMVYYLIFFRLGX-UHFFFAOYSA-N 463.990 6.400 0 40 JKAB COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccco5)nc4c32)cc1 9209483 FWBOKALGIQGFBB-QFIPXVFZSA-N 476.496 5.173 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(c2=O)[C@@H]2CCCC[C@H]2S3)c1 9232035 ABXCKHUYHOWBJY-YLJYHZDGSA-N 481.618 5.543 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)cc2C)cc1 9237183 MNOLGNZXRQIUOT-DHIUTWEWSA-N 455.587 5.268 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cc(Cl)ccc2C)cc1 9238171 CQNNOXMZCOODKI-VXKWHMMOSA-N 476.005 5.613 0 40 JKAB Brc1cc2c(cc1CSc1nnc(Cc3cccs3)n1C1CC1)OCCO2 9256371 AIBFWBSTJSUHOE-UHFFFAOYSA-N 464.410 5.091 0 40 JKAB c1ccc(COc2ccccc2[C@H]2Oc3ccccc3[C@@H]3CC(c4cccc5ccccc45)=NN32)cc1 9300043 BYBBTJXIHCKVPU-BZKUTMRRSA-N 482.583 7.661 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 9309568 LTADHSUNOMHECC-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB O=C(Nc1s/c(=N\c2ccccc2)n(CCc2ccccc2)c1-c1ccccc1)c1ccccc1 9374488 WIRLTADLXQDYQT-KTMFPKCZSA-N 475.617 6.944 0 40 JKAB c1ccc(C2=NN(c3ccc(CNc4ccc(C5CCCCC5)cc4)cc3)[C@H](c3ccccc3)C2)cc1 9380760 QUFNSKAMHPBOPA-UMSFTDKQSA-N 485.675 8.702 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccccc2F)n1-c1cccc(Cl)c1 9382919 WSCNOWWDAUQBKX-UHFFFAOYSA-N 482.993 5.777 0 40 JKAB COc1ccc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2ccc(C)c(C)c2)cc1OC 9411815 VSJIWOSCJDALTB-UHFFFAOYSA-N 456.542 5.318 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 9413454 FWSUTNYJAFZTFX-UHFFFAOYSA-N 485.053 5.765 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2ncnc3ccccc23)cc1 9414678 OCEZGJQYNBANRZ-NRFANRHFSA-N 460.584 5.170 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@]3(c3ccccc3)C2=O)cc1 9427335 PAOUSIQTYVKBIL-FEVNIDIWSA-N 476.532 5.068 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CSc2ccccc2-3)cc1 9445429 SBYXGUAHKJYRKS-UHFFFAOYSA-N 499.683 5.621 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)n2nc(SC)nc2N3)cc1OC 9451065 CJZJNMSCHMVOJD-XZOQPEGZSA-N 490.610 5.639 0 40 JKAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)C1=O 9494538 ZMTUACSDFLPNMC-AREMUKBSSA-N 494.016 5.373 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccc(Cl)c2)N2N=CNC2=N3)cc1OC 9500511 HHLHMTXLWUGYLE-RPBOFIJWSA-N 472.932 5.161 0 40 JKAB COc1cc(OC)c(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccccc2)cc1Cl 9614962 MRFATADGYRYJTI-UHFFFAOYSA-N 472.010 5.591 0 40 JKAB COc1ccc(Nc2cccc(-c3nc4cc(NC(=O)c5ccc(OC)cc5)ccc4o3)c2)cc1 9892698 TUEGAOJMAZKCTD-UHFFFAOYSA-N 465.509 6.508 0 40 JKAB C[C@H](Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1ccc(Cl)cc1 9892754 SSCKJFUQFIDTDU-INIZCTEOSA-N 459.941 5.451 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 10002970 CUIOILIUHCZIPO-UHFFFAOYSA-N 479.945 5.621 0 40 JKAB C[C@H](NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1 10276060 LIPYYAYYXSATAD-IBGZPJMESA-N 482.621 5.580 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1 10313873 IGIJZPAGQUZSRX-UHFFFAOYSA-N 454.617 5.262 0 40 JKAB CCCCn1c(-c2ccc(-c3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 12531613 OEZGRDSICHRQGV-UHFFFAOYSA-N 450.542 5.069 0 40 JKAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(c1ccccc1)c1ccccc1 12561787 AYWLRQPCEMAHQI-UHFFFAOYSA-N 469.006 5.285 0 40 JKAB Cc1sc2nc(CS[C@H](C)C(=O)N[C@H](C)c3ccc(Cl)cc3Cl)[nH]c(=O)c2c1C 12775023 QNKDRQGWNRVCSF-ZYHUDNBSSA-N 470.447 5.407 0 40 JKAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 12874347 KWAQHRNDGOWNGW-NWOSSBDOSA-N 488.672 5.045 0 40 JKAB CC(C)OC(=O)C[C@@H](NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccccc1Cl 12883436 SMSJKZBDWLXMIY-MRXNPFEDSA-N 454.350 6.160 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)COc1ccccc1-c1ccccc1)CC2 13042049 ALARHYCGMDJTJP-LJAQVGFWSA-N 485.605 5.985 0 40 JKAB COc1ccc(C(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C(C)(C)C)C4)cc1 13065321 QNTJFHGWEJUKMO-QGZVFWFLSA-N 466.672 6.703 0 40 JKAB O=C(Oc1ccccc1F)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 13108041 HNYIVOSCDUEWFJ-UHFFFAOYSA-N 495.959 6.094 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 13113249 OMCPIYANDSQJTI-UHFFFAOYSA-N 460.905 5.176 0 40 JKAB CCc1cccc(CC)c1/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1C[C@@H]1CCCO1 13117127 BZMXDTLODVJQAB-ZUSALWDXSA-N 482.646 5.779 0 40 JKAB COc1cccc(C(=O)c2sc(Nc3ccc(Cl)cc3)c(-c3nc4ccccc4s3)c2N)c1 13129833 VTFCWDRBOPFRPP-UHFFFAOYSA-N 492.025 7.244 0 40 JKAB CCOc1ccc(-c2nc(CN3C(=O)NC(Cc4ccccc4)(Cc4ccccc4)C3=O)cs2)cc1 13148891 SUEBQWZJFAMBAQ-UHFFFAOYSA-N 497.620 5.485 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1 13497321 VSMDEUKIANKKHN-HSZRJFAPSA-N 482.627 5.371 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499442 XAPJVCIEHHBFFB-QHCPKHFHSA-N 450.631 5.172 0 40 JKAB Cc1ccc(CN(CC(=O)NC(C)(C)C)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1 13502623 DNPZASBVPARYBR-UHFFFAOYSA-N 474.630 5.261 0 40 JKAB CCN(CC)c1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c(C)c1 14271129 MSXWIHHPHYDAAX-UHFFFAOYSA-N 466.459 6.490 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCC(C)CC2)c(Cl)c1 14271863 MGYLWJNPHYCZJH-UHFFFAOYSA-N 452.407 5.365 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 14275802 ZAZHGNMUUSYDJJ-UHFFFAOYSA-N 498.439 6.286 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(C(F)(F)F)cc1Cl 14275993 KNQFWKHKAIZNTH-JXMROGBWSA-N 485.314 6.799 0 40 JKAB O=C(OC[C@H]1CCCN2CCCC[C@@H]12)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 15276463 UATSORGDFWLUQU-HIFRSBDPSA-N 498.958 5.551 0 40 JKAB Cc1ccc(C(=O)[C@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)c2ccccc2)cc1 15306229 HFOMDZFZZQCRJR-MZBJOSPHSA-N 475.338 5.532 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccc(Cl)cc3)nc2C(=O)Nc2ccccn2)cc1 15835402 RILIWAPBKPKWBG-UHFFFAOYSA-N 479.030 6.529 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C(C)(C)CC)C4)N2)cc(Br)c1O 15946187 GFPKVSVRLATBOH-RBZFPXEDSA-N 493.467 6.585 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@]2(N=C(c3ccccc3)OC2=O)[C@H]2c3ccccc3C=NN12 15987328 MDWKFJXQRZSVAR-DOHZKUFZSA-N 497.554 5.169 0 40 JKAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 16035448 KQDLZDFDVOAOKA-UTKZUKDTSA-N 499.478 5.543 0 40 JKAB CCn1c(S[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 16051059 CAHFVMWXGDEEMQ-CHWSQXEVSA-N 497.602 5.414 0 40 JKAB Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C)c(F)c3)nc2c1 16348358 LOMMWTLTDQAMIH-UHFFFAOYSA-N 456.930 5.584 0 40 JKAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1 16741853 HDKAJOUZKZTSEF-HSZRJFAPSA-N 473.912 5.287 0 40 JKAB COc1cc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)c(OC)cc1Cl 16912512 LITJKFVJZHSFEJ-UHFFFAOYSA-N 452.938 5.001 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3c([nH]c4ccccc43)c2=O)c1 17025839 KLTOOFZCQGMMJI-UHFFFAOYSA-N 482.609 5.831 0 40 JKAB COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2ccco2)c1 17121941 LQOVBPOZCCVJBJ-UHFFFAOYSA-N 463.603 5.837 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)cc1)S(=O)(=O)c1ccc(C)cc1 19938031 LKBUVLQOBKSOCO-UHFFFAOYSA-N 476.957 5.020 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2cccc(Cl)c2)cc1 20035099 UGBVUHUVDVFZRI-RUZDIDTESA-N 485.049 5.747 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 20041705 YRBPQKNIUFNVBR-UHFFFAOYSA-N 475.035 5.594 0 40 JKAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 20108169 RNLUMCRKBGSKLO-HSZRJFAPSA-N 472.994 5.554 0 40 JKAB CC(C)C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccccc1 20460234 QWLQBQIPNLHXLV-XXBNENTESA-N 497.488 5.439 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)c1C 20767122 LSEPXRSNLVJIQE-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB Cc1cccc(Cn2cc3c(=O)n(CC(=O)Nc4cccc(Cl)c4)nc-3c3cc(F)ccc32)c1 20937028 RAEMPROQISQKAM-UHFFFAOYSA-N 474.923 5.091 0 40 JKAB Cc1cn2c(=O)cc(CSc3nc4ccc(NC(=O)C5CCCCC5)cc4s3)nc2s1 20984342 ROTUJSJAMSZVEX-UHFFFAOYSA-N 470.645 5.485 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CNCc2cccc(Cl)c2)cc1 21548925 KXNOYQCMPKLATN-NDEPHWFRSA-N 483.999 5.969 0 40 JKAB CCOc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1F 22074181 SLSLLRHUBLVKJK-KRWDZBQOSA-N 458.371 6.417 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)cc1 22274456 ZBZDRCTVFFXXPR-UHFFFAOYSA-N 460.555 5.073 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 22304190 IDDHJLPVTMPECB-LJQANCHMSA-N 456.995 5.030 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 22427870 UWIRACPBPCIDJO-LJAQVGFWSA-N 484.621 5.405 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc5ccccc5cc4OC)cc3)nc2c1 22530288 ANTATJRYRZZKKX-GOSISDBHSA-N 450.538 7.422 0 40 JKAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22828029 GSMSEXYQUHRDKL-UHFFFAOYSA-N 461.414 5.089 0 40 JKAB Cc1ccc(Nc2nnc(SCc3nnc(-c4ccc(Br)o4)o3)s2)c(C)c1 23982704 XXOGWCLQHWLKEH-UHFFFAOYSA-N 464.370 5.596 0 40 JKAB Cc1occc1-c1nnc(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)n1Cc1ccccc1 23983589 XSNGATZNOUONDV-UHFFFAOYSA-N 463.950 5.077 0 40 JKAB O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(C(F)(F)F)nc1O 24751322 UFAUVDTYIQSMOY-INIZCTEOSA-N 459.855 5.503 0 40 JKAB COc1ccccc1-c1cnn2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(C)nc12 27586290 WJSDIUOIGVYYHO-UHFFFAOYSA-N 489.623 5.625 0 40 JKAB Cc1ccsc1CN(C[C@H]1CCCO1)C(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 28287176 CWUGYHXBMKOINH-MRXNPFEDSA-N 450.387 6.445 0 40 JKAB O=C1C[C@@H](C(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)c2ccccc2N1 29031133 PSYNFEAQZFGVKT-OAHLLOKOSA-N 465.884 5.471 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 30754290 XNJPHNFERLEYPL-JOCHJYFZSA-N 476.957 5.384 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccccc1C(=O)N1CCCCCC1 30851490 BNUITTXWHOESLZ-UHFFFAOYSA-N 451.419 5.882 0 40 JKAB O=C(COc1ccccc1Cl)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116793 WXDZLSWGFBESEI-UHFFFAOYSA-N 473.710 5.634 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCCCN1C(=O)CCc1nc(-c2ccsc2)no1 32815064 GNQCTLWSCQCEIU-KRWDZBQOSA-N 479.389 5.057 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 33048533 KNIZQTREMBNBJV-UHFFFAOYSA-N 458.683 5.321 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(C)C 33595707 VIFIZDBZYDKDGM-XKZIYDEJSA-N 468.575 5.104 0 40 JKAB O=C(CSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1)Nc1ccc(F)cc1F 33879650 ADHBHTKFWLVPIM-MTJSOVHGSA-N 467.472 5.220 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccccc3CC)=NC2=O)ccc1OCc1ccc(Cl)cc1 35042862 YDQXMRZWMAJREW-PCLIKHOPSA-N 493.028 6.963 0 40 JKAB COc1cccc(C2=CSC3=NC4=C(CN(C)C/C4=C\c4ccccc4)[C@@H](c4ccccc4)N23)c1 36007022 RJGOHYJSNQTSDS-QXNCHVGQSA-N 477.633 6.436 0 40 JKAB CCOc1ccc(C2=NN3[C@H](c4ccc(C(=O)OC)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 36352233 VXZMKGFYWAMJEN-NOZRDPDXSA-N 462.933 5.768 0 40 JKAB CC(C)(C)OC(=O)N1CCC(N(C(=O)Cc2csc(-c3ccco3)n2)c2ccccc2)CC1 58162791 BHVJOGZOFHHWER-UHFFFAOYSA-N 467.591 5.378 0 40 JKAB Cc1cnn([C@@H]2CCCc3ccccc32)c1NC(=O)CCc1ncc(-c2c(F)cccc2F)o1 58246494 UJXMLPRXRKIPLX-OAQYLSRUSA-N 462.500 5.622 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1 59417639 LJMTYADSHSYWRN-UHFFFAOYSA-N 496.079 5.164 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)N3c4ccccc4CC[C@H]3C(=O)Nc3ccccc3F)cc2)n1 62632912 ABHAPHGCOZBMDW-MHZLTWQESA-N 482.559 5.288 0 40 JKAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC(C)C)cc5)oc4C)ccn3n2)cc1 64977446 NPYOKUAJSLTYJT-UHFFFAOYSA-N 484.556 5.361 0 40 JKAB O=C(Nc1nccs1)c1cc2cc(Br)ccc2o/c1=N\c1cccc(Cl)c1F 67295322 BJVKEIYTIIQKKS-MOHJPFBDSA-N 478.730 5.929 0 40 JKAB CCOC(=O)c1c(NC(=O)Nc2ccccc2C(F)(F)F)sc2c1CCN(C(=O)OCC)C2 67341791 OGUPKVQUQAJEGB-UHFFFAOYSA-N 485.484 5.102 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2c(C)cccc2C)cc1 71328095 INIFYHMLVUZTEE-UHFFFAOYSA-N 477.674 6.716 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@H]4CCCc5c4[nH]c4ccccc54)c(C)c3cc12 96222483 QMOHVTSBVFOJQM-QHCPKHFHSA-N 454.526 5.682 0 40 JKAB biogenic O=C1/C(=C\Nc2nc(-c3ccccc3)cs2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 100406718 BFHCLWJPIQZSKM-STZFKDTASA-N 491.494 6.469 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(OC)cc1 100425288 RFTILIULDZJRSJ-GPNASLBKSA-N 494.635 7.826 0 40 JKAB O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccc(C2CCCCC2)cc1 101094586 VOFZMFXALUNOBG-UHFFFAOYSA-N 480.630 6.386 0 40 JKAB COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3nn(-c4ccccc4)c(O)c32)ccc1OC(C)=O 102673154 RWHPNQPTIHXIRZ-QFIPXVFZSA-N 473.529 5.362 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@@H]3C[C@@H]4CC[C@@H]3C4)ccc2N2CCCCC2)cc1 103050128 FTDNBAPYDSAPNP-NJYVYQBISA-N 497.661 5.251 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccc(Cl)cc3)[C@@H](c3cccnc3)C2=C(O)C1 104077655 MNSSMOFHQWAWHQ-MHZLTWQESA-N 471.988 6.770 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cc(Br)cc(Br)c3O)C2=O)cc1 106703556 GIXKELUTOVOPEL-CHHVJCJISA-N 483.181 5.462 0 40 JKAB O=C(N[C@@H]1C(=O)n2c(nc3ccccc32)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1)c1ccccc1 195547676 DPTVLMKUOSHGJA-VJGNERBWSA-N 485.543 5.239 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc(Br)c1O 214788456 CZWJCVIPUKNKMC-VIZOYTHASA-N 489.174 5.707 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 222588460 BXVZWPNYLKNMHW-SANMLTNESA-N 463.021 5.295 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 222697132 NMTVYCYKQDVITP-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222709394 AHQOXPLBKFJQLW-HHHXNRCGSA-N 493.047 5.440 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 222741265 AIHMUXCXPLQTLO-QFIPXVFZSA-N 481.489 5.949 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)C)cc1Br 222922406 BHUCMPVOIIYTBR-MRXNPFEDSA-N 495.845 5.158 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 222985900 QHLDURSTGWXOHX-OAHLLOKOSA-N 453.435 5.418 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)NC)cc1OCC 223275494 JRZRLEAISMKVDD-NRFANRHFSA-N 495.447 5.277 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCc2ccco2)cc1 223281972 WADWNGRYNUCFMG-GDLZYMKVSA-N 496.607 5.177 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223289257 NYXUNASBNOHRKJ-SETSBSEESA-N 498.711 6.472 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1C(C)C 223293471 OTSKRDVJXGYZMO-HNNXBMFYSA-N 487.449 5.077 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)cc1 223456250 PDIRYAFTRCUIOL-RPWUZVMVSA-N 458.612 5.702 0 40 JKAB C[C@H](CNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 223533136 OSFWTXCBXSAFIQ-QGZVFWFLSA-N 477.413 5.109 0 40 JKAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCc1ccccc1Cl)c1ccccc1 223545816 XKSVYZDVERUCNR-VWLOTQADSA-N 450.966 5.145 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 223587704 URFHWEYXTLBBIY-QFIPXVFZSA-N 477.070 5.304 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1 223759094 KWRJXQSOBKLLNM-CUNXSJBXSA-N 476.592 5.068 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223828792 OFBHYFXOJAOZEN-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 223866936 VSLYMHNJBHTVDN-INIZCTEOSA-N 451.394 5.049 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc(C)c3C)ccc2Cl)cc1C 223922668 VOPUQPSOJFGBHW-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223950943 GHIGGAYNMYETBP-OAHLLOKOSA-N 471.812 5.359 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223983885 JCTXQWSVMOUQED-KAYWLYCHSA-N 496.640 5.074 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223989277 VEUUDDRNQOCDFV-LOSJGSFVSA-N 472.545 5.616 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1cccc(Cl)c1 224150131 VYPDSUPYQCSTQB-UHFFFAOYSA-N 454.929 5.029 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 224196993 VWLIMWLPAAPSJQ-BJKOFHAPSA-N 479.436 6.665 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224214032 JVGIGZFTERCVOP-VSGBNLITSA-N 460.606 6.511 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccc2ccccc2c1 224314212 OKWMXQWNQLTVRD-UHFFFAOYSA-N 485.889 7.352 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 224322568 JURJSQOZUCDEDN-QFIPXVFZSA-N 463.405 5.238 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 224337681 FLKUGXCIVUEENK-GOSISDBHSA-N 465.421 5.342 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1COc1ccccc1Cl 224483629 HHLWIZPDPGDKPR-UHFFFAOYSA-N 499.947 5.374 0 40 JKAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCSCc1ccc(Cl)c(Cl)c1 224602670 FGSLKNOMLDCXDK-QFIPXVFZSA-N 452.447 6.079 0 40 JKAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1cc(C)cc(C)c1C 224613590 MQDXLUBBFAAYMZ-UHFFFAOYSA-N 472.629 5.548 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 224879896 SKYINYCZZXEFGD-HSZRJFAPSA-N 477.070 5.410 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Oc4ccccc4)cc3)o2)cc1 224910525 WMWGEXHYXJZXQB-UHFFFAOYSA-N 462.505 7.062 0 40 JKAB COc1ccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224978013 CFBUETOJUCTLOW-QGZVFWFLSA-N 477.432 5.411 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 225035648 JSPIIJWEJPHSBI-RUZDIDTESA-N 499.438 5.537 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225073606 HOUNWABVWPQAJR-NRFANRHFSA-N 467.462 5.560 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1C 225149388 CSJRVYJYPXVYCB-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1C 225265724 JJVSHCTTYQKDCS-UIOOFZCWSA-N 489.645 5.069 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1C 225340790 HRJHIWAYDKKLBN-NDEPHWFRSA-N 486.656 5.547 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225383794 FKJQHDIMEKXATB-IAGOWNOFSA-N 497.488 5.567 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC(c2ccccc2)c2ccccc2)cc1OC 225565818 JBCQWEMDYWXZLU-CLCOLTQESA-N 498.604 5.442 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 225612496 GPDBEEMETLVVHX-KRWDZBQOSA-N 465.421 5.438 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)c1 225640977 FXWCHXHKNZZMDS-SFTDATJTSA-N 457.024 5.106 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)c1 225843208 MFAWRNVNIPZRDL-UHFFFAOYSA-N 450.604 5.159 0 40 JKAB CC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)CC1 225934236 GZVYNXBDSSSTMM-GOSISDBHSA-N 473.090 5.089 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N(C)c2ccc(C)c(C)c2)Cc2ccc(Cl)cc2)c(C)c1 226044045 VPLYHEFROXSGSM-UHFFFAOYSA-N 499.076 5.736 0 40 JKAB COc1cc(N)cc(Br)c1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 227147708 KIJZAFLLYPSPHF-UHFFFAOYSA-N 456.123 5.859 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@@H]1CC[C@H]([C@@H](C)CCC(=O)C(C)C)[C@@]1(C)CC3 253617221 NVWMIQWFSQRHGX-ZSZGQNPHSA-N 470.738 7.919 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCC[C@H](c4ncc(Cc5cccc(Cl)c5)o4)C3)[nH]n2)cc1 257205747 BALFQXHHZPBEJE-FQEVSTJZSA-N 460.965 5.637 0 40 JKAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4)o3)C2)ccn1 257236682 HDEYNQSZHIYGJJ-XMMPIXPASA-N 467.569 5.280 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(OC)c(O)c(Cl)c3Br)N21 260755916 CFWKEYLMPKPARW-YKJXYISPSA-N 468.804 5.191 0 40 JKAB O=C1CS[C@H](c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)N1c1ccc(Cl)cc1 408553716 AZUJOEGSGBYYOV-JOCHJYFZSA-N 482.791 7.144 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)NC(=S)N1 408606107 OATSSVYGZWFNLT-HXUWFJFHSA-N 458.370 5.685 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 408606590 KXVMXTWHYVAEIS-UHFFFAOYSA-N 473.038 5.005 0 40 JKAB Cc1cc(Br)ccc1NCc1c(OCc2ccc(F)cc2)ccc2ccccc12 408610286 OSNOZLKAAJEGPV-UHFFFAOYSA-N 450.351 7.241 0 40 JKAB COc1cc(CNc2cccc(C(=O)O)c2)cc(I)c1OCc1ccccc1 408612626 SZMZKBVKORRDOY-UHFFFAOYSA-N 489.309 5.189 0 40 JKAB Cc1cc(Br)ccc1NCc1c(OCc2ccccc2Cl)ccc2ccccc12 408614129 YRGJJYRONAULHM-UHFFFAOYSA-N 466.806 7.755 0 40 JKAB O=C(O)/C(=C/c1cn(Cc2cccc(Cl)c2)c2ccccc12)Sc1nc2ccccc2o1 408633830 MGARYGBTQPLABI-QRVIBDJDSA-N 460.942 6.702 0 40 JKAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)c1 408669635 XPUCWVKUAAGYQS-UHFFFAOYSA-N 481.774 5.010 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 408669734 OCRCAKYEILPCDY-UHFFFAOYSA-N 497.684 5.566 0 40 JKAB COc1ccc(C(=O)[C@@H](CC(=O)c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 408684830 OFCSJSVYQDBCFX-HSZRJFAPSA-N 491.392 5.609 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2ccc(C)cc2C)cc1 408697889 MHCKSTUAAHPWJB-UHFFFAOYSA-N 459.933 5.553 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(C)ccc3C)n2)c1 408698966 QLOKQCVKJKUAJN-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccc(Cl)cc1NCc1cc(Cl)ccc1OCc1ccc(Br)cc1 409114315 GTRYMLJUNGAKSO-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCOc1ccc(NCc2cc(Br)ccc2OS(=O)(=O)c2ccc(C)cc2)cc1 409117731 MKNBKUIYLDRGET-UHFFFAOYSA-N 476.392 5.536 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 409123190 AAKVNKMCASFGAB-UHFFFAOYSA-N 478.658 6.077 0 40 JKAB CC1CCN(C(=O)Cn2cc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)c3ccccc32)CC1 409134512 VXJZZIJIXVFQGF-UQQQWYQISA-N 487.625 5.179 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3F)cc2Br)C1=O 409227823 RMVHGQWOSRPIOT-VXLYETTFSA-N 480.355 5.622 0 40 JKAB CCCN1C(=O)N/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C1=O 409227875 SHLUVHYRPLXKRZ-FYJGNVAPSA-N 455.341 6.028 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OC(C)C 409331198 MPNNBCNLAKSBLJ-OEAKJJBVSA-N 482.602 5.671 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1cccc2ccccc12 409349039 QKZHSYVXLGHUDD-UHFFFAOYSA-N 472.994 5.122 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1cc2cc(Cl)ccc2o1 409352455 CNMUQCULAUCSDO-UHFFFAOYSA-N 498.992 5.661 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)CCc1ccccc1Cl 643584635 RCRUZNNNBBWSGF-QFIPXVFZSA-N 471.041 5.461 0 40 JKAB C1=Cc2ccccc2N(P2Oc3cccc4c3C3(CC4)CCc4cccc(c43)O2)c2ccccc21 1911531497 DWSOPRPHECDVRB-UHFFFAOYSA-N 473.512 8.185 0 40 JKAB CCCCOc1ccc(C(=O)O)cc1[C@H]1C[C@@](C)(NC(=O)CCO)C[C@@H](c2cccc(Cl)c2)O1 2037873295 YZCPVSDJWRCMBW-ZEVJAHDQSA-N 489.996 5.067 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 636904 JPAFZITYJAOYBN-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB COc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccc(C)c(C)c3)n2-c2ccccc2)cc1 648172 HXXWXUAPKWHDIU-HXUWFJFHSA-N 488.613 5.591 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)o2)cc1 886568 WQRDZNOLWWLTNO-UHFFFAOYSA-N 474.542 5.118 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N(c1ccccc1)c1ccccc1 892270 MVHAAPATXJYRNP-UHFFFAOYSA-N 463.566 5.786 0 40 JKAB Cc1cc(OCc2nnc(SCC(=O)NCc3ccccc3)n2Cc2ccccc2)ccc1Cl 916400 LDKLPPBRVZEYMZ-UHFFFAOYSA-N 493.032 5.276 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(O[C@H](C)C(=O)OCC)cc1 958557 SUQMZRAMNHLVOL-MRXNPFEDSA-N 467.543 5.175 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)cc3n2)c1 1062288 BFFVWENIELHMMY-FYSMJZIKSA-N 472.511 5.465 0 40 JKAB CC(=O)c1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)c1 1332141 ZPGDEMRWWPVUMX-AREMUKBSSA-N 482.515 5.154 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCC3)c3ccc(F)cc3)cc12 1339711 BHGLKZFOLRGGRJ-UHFFFAOYSA-N 476.577 5.240 0 40 JKAB Cc1ccc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1 1365072 OAFXHUHXSWLREK-HSZRJFAPSA-N 459.571 5.366 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccco1 1382708 VDHBAYICOHENGF-DEOSSOPVSA-N 480.948 5.104 0 40 JKAB CCCc1nc2sc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc3c2c2c1CCCC2 1803425 PZWCTFQZKSJHEJ-UHFFFAOYSA-N 478.665 7.278 0 40 JKAB CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1S(=O)(=O)c1ccc(Br)cc1 2070714 ONGPRTCGZDLLRS-DEOSSOPVSA-N 470.432 6.133 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 2074138 IEJGTJCZWVBCAB-UHFFFAOYSA-N 477.033 6.443 0 40 JKAB COc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2093295 NOUQJUVZJYVKLY-UHFFFAOYSA-N 477.321 5.543 0 40 JKAB COc1ccc(C(=O)c2sc3nc4c(c(-c5ccc(OC)cc5)c3c2N)-c2ccccc2C4=O)cc1 2150700 XDJANAMYIICNTP-UHFFFAOYSA-N 492.556 6.005 0 40 JKAB O=C1O[C@H](c2ccccc2)C(S(=O)(=O)c2ccccc2)=C1OC(c1ccccc1)c1ccccc1 2198332 ZVAKFBJKSLLDQN-AREMUKBSSA-N 482.557 5.776 0 40 JKAB CCOc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccc(C)cc2)CCCC3)cc1 2205331 ANCMLRUFPYUHNA-UHFFFAOYSA-N 489.619 7.371 0 40 JKAB CCCn1c(SCc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2257656 IBDHXDXTQXPKAS-UHFFFAOYSA-N 451.035 6.634 0 40 JKAB CCCCc1ccc(-n2c(N)c(C(=O)N[C@@H](C)c3ccccc3)c3nc4ccccc4nc32)cc1 2354559 NSWOACZYDGBZOO-IBGZPJMESA-N 463.585 5.990 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1 2387059 UBQLADDRAAQUCF-IBGZPJMESA-N 482.606 5.226 0 40 JKAB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1Cl 2404310 VMQJOTSHOHFGQZ-UHFFFAOYSA-N 469.976 5.231 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 2475891 VUJLUDFOESRLRP-XJKSGUPXSA-N 482.821 5.317 0 40 JKAB Cc1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)n2-c2ccccc2)c1 2636929 QESUPHHULDWKFC-INIZCTEOSA-N 483.424 6.669 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)N1CCCCCC1 2641455 AEICOGAJEBWYET-UHFFFAOYSA-N 475.639 5.609 0 40 JKAB CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(-c3ccccc3)cc2)c(C(C)(C)CC)c1 2679394 CILRFEMEWSTBKU-UHFFFAOYSA-N 471.685 8.527 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C(=O)O)c4)n2)Cc2ccccc2O3)cc1 2713395 FDTQMVHFUGAGNZ-UHFFFAOYSA-N 483.549 5.578 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1cnc2ccccc2c1N1CCN(c2ccccc2F)CC1 2713678 OLWROWHCQYATPL-UHFFFAOYSA-N 481.980 5.187 0 40 JKAB COC(=O)c1ccc(NC(=S)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)cc1 2801648 ILANLFJFUOEVQR-UHFFFAOYSA-N 471.582 5.220 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3OC(F)F)c3ccccc3n2)cc1 3282357 TXYZXTLZGWHDGT-UHFFFAOYSA-N 478.451 5.307 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCCC3)n2-c2ccc(Br)cc2)cc1 3321087 XBDZSLBWBOVZML-UHFFFAOYSA-N 499.478 5.709 0 40 JKAB COc1ccc(/C=C/CCCCOc2cccc(OCCCCC(=O)O)c2CCC(=O)O)cc1 3779910 JOPSSWGWLCLPPF-RUDMXATFSA-N 470.562 5.609 0 40 JKAB in-vitro Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1NC(=O)c1ccccc1 4082385 VMQBAJPQYDBTCG-UHFFFAOYSA-N 489.984 6.288 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 5226663 UVZUFUGNHDDLRQ-MLEPYBNPSA-N 490.772 9.253 0 40 JKAB biogenic Nc1c(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)sc2nc3c(cc12)CCCC3 8415702 IQUQBAFWOLKDNW-UHFFFAOYSA-N 464.015 6.854 0 40 JKAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(Cl)ccc1OC 8605386 KLYFGZAHLNPYCZ-UHFFFAOYSA-N 465.980 5.363 0 40 JKAB CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C(=O)Nc1cc(C)cc(C)c1)c1ccccc1 8719259 RKEBYPWHHIZFCI-RUZDIDTESA-N 491.661 5.290 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c(C)n1CC(F)(F)F 8724747 BWLLDWUAMHRVIZ-UHFFFAOYSA-N 452.477 5.375 0 40 JKAB COc1cc(-c2nnc(SCc3cn4cccc(C)c4n3)n2C2CCCCC2)cc(OC)c1OC 8725337 FZIXKTCGMRTNBA-UHFFFAOYSA-N 493.633 5.725 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](NCc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1 8744800 UVEICATVKYRAKZ-XMMPIXPASA-N 466.965 5.370 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc(Br)cc1 8835671 BAAFGCKMOSLITD-UHFFFAOYSA-N 494.370 5.574 0 40 JKAB Cc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)c(C)c1 8922989 MQBGYZPDMAGIKE-SANMLTNESA-N 468.380 5.926 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c(C)c1 9027381 HIZZQBSPJZCVHM-UHFFFAOYSA-N 484.669 6.888 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4cccc5ccccc45)cc3)s2)cc1 9062294 CKAOJFMQOJVDDY-UHFFFAOYSA-N 480.549 5.872 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 9064957 NXSMDPVBUUGDGB-UHFFFAOYSA-N 472.422 6.705 0 40 JKAB C[C@H]1CSC(N(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c2ccc(Cl)cc2)=N1 9125790 HNZWZVFKXZSHDW-KRWDZBQOSA-N 473.989 5.726 0 40 JKAB Cc1cccc(-c2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)n2-c2ccccc2)c1 9127101 IFAPOQIYMAPIAI-UHFFFAOYSA-N 459.962 6.238 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc(F)cc5)nc4c32)cc1 9185541 KKVFJSBSJWGAEG-DEOSSOPVSA-N 474.495 6.378 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OCCC(C)C)c2)cc1 9215764 KAMOHGQYPXBVIV-MUUNZHRXSA-N 497.591 6.014 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)cc2C)cc1 9237124 JNJOPZRAMUZECV-BJKOFHAPSA-N 485.613 5.358 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)n1 9281342 FIWWTWVLQYCRQE-FQEVSTJZSA-N 481.733 5.662 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4ccc(Cl)cc4)nc13)O2 9293738 JROIZDGKZFLMEE-JOCHJYFZSA-N 491.942 5.620 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccc(F)cc2)cc1OC 9346221 QNQSDXXYXGBZTC-RPBOFIJWSA-N 490.922 5.301 0 40 JKAB O=C1c2ccccc2C(=O)N1Cc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1 9348092 YTBUVUALNWWQOD-UHFFFAOYSA-N 471.476 5.001 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(OCc3ccc(C)cc3)cc2O)cc1OC 9410825 JVUUYUAROSBTIR-UHFFFAOYSA-N 484.474 6.373 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1ccc(Br)cc1 9514522 BIXMIWUCKXQHLG-GFCCVEGCSA-N 461.360 5.301 0 40 JKAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccccc4C(F)(F)F)ncnc32)c(C)c1 9517748 PFFRLJRTTLWYRP-UHFFFAOYSA-N 457.481 5.182 0 40 JKAB COc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)Nc1ccccc1Cl 9545764 BVIDOMYUFZIVJD-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)c1)c1cccs1 9553973 WDVUVKUZQPDTJR-UHFFFAOYSA-N 456.479 5.299 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCC(C(C)(C)C)CC3)N=C2c2ccccc2)cc1 9599143 IZSVOUGHEDNVJZ-UHFFFAOYSA-N 463.647 6.201 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3c(oc4ccccc43)c2=O)cc1 9834360 WCYKIYGOHHIDLW-UHFFFAOYSA-N 485.565 5.488 0 40 JKAB CSc1nc2n(n1)[C@@H](c1cccc(Br)c1)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2 9942359 XORZASBJWKVLMJ-KRWDZBQOSA-N 490.814 5.344 0 40 JKAB O=C(c1ccc(F)cc1)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 9948535 NOHMVWFOQDNYFL-UHFFFAOYSA-N 470.335 5.637 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc2)c1 9968875 RSZWDDMSYGZIDH-HHHXNRCGSA-N 476.532 5.633 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 9972157 VZECDERIUWULOH-UHFFFAOYSA-N 472.109 6.419 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 10112256 FJKJSFHWFFMABE-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3cccc(C)c3)cc2C)cc1 10314949 AQIRFMHSCMMQIO-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB CSc1cccc2sc(N(Cc3ccco3)C(=O)c3cccc(S(=O)(=O)C(C)C)c3)nc12 10821695 PTHDOSSMMHJRCK-UHFFFAOYSA-N 486.640 5.640 0 40 JKAB CCCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 12192999 LDAKUXYTFVHLBP-BDYUSTAISA-N 491.429 7.260 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)o1 12475956 QFRLGHYJDOBGLN-MHZLTWQESA-N 489.641 5.892 0 40 JKAB COc1cccc(NCc2nnc(S[C@@H](C)c3nc4ccccc4s3)n2C2CCCCC2)c1 12607600 XSFFUCJSLKMKHI-KRWDZBQOSA-N 479.675 6.867 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCc3ccc(Cl)cc3Cl)[C@@H]2c2cccs2)cc1 12631912 SGMZGBCNALNZFZ-PGRDOPGGSA-N 460.382 6.201 0 40 JKAB O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 12633309 LJQZGEOKOWWBPR-UHFFFAOYSA-N 471.969 6.418 0 40 JKAB CC[C@@H](C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 13025642 YSRCABYLHXVCNG-HOYKHHGWSA-N 450.604 6.302 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)Cc2csc(-c3cccs3)n2)c1 13095923 YNMAOMDQZDBFAP-UHFFFAOYSA-N 490.528 6.873 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)[C@H]2c2cccs2)cc1 13108068 AGHOSSOHKCGLLL-DFBJGRDBSA-N 497.016 5.685 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 13117203 AMSHSEXEGWYZML-OAHLLOKOSA-N 470.982 5.167 0 40 JKAB O=C(COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccccc1Oc1ccccc1 13132040 ADJANOWTMCVMDD-UHFFFAOYSA-N 496.519 5.183 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13498224 ZVVGWZNEUVAMPI-MHZLTWQESA-N 476.642 5.437 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13501073 NWZKBQAHMDTLNN-VWLOTQADSA-N 488.611 5.215 0 40 JKAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(OCc3ccccc3)cc2)n2c(nc3ccccc32)N1 13635013 MBSRXEXSQUNZJW-AREMUKBSSA-N 453.542 5.856 0 40 JKAB C[C@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13670044 VBYYZUVHCQBFGH-LEWJYISDSA-N 494.657 5.808 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)cc2)n2nc(SC)nc2N3)cc1 13811083 PVYGEWISKXECHK-FTJBHMTQSA-N 498.608 5.967 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccccc2Cl)OC1=O 13925071 JUMDTUGTSYFVIN-AUWJEWJLSA-N 471.532 5.218 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3ccc(C)c(Cl)c3)n2)cc1OC 13960673 XLJKBDVKRHNHCU-UHFFFAOYSA-N 464.949 6.203 0 40 JKAB CC(C)c1ccc(O[C@@H](C)C(=O)Nc2ccc(NC(=O)[C@H](C)Oc3ccc(C(C)C)cc3)cc2)cc1 14040414 UXECWSAGKXYYDI-VXKWHMMOSA-N 488.628 6.745 0 40 JKAB Cc1c(NC(=O)c2cccc(CSc3ccc(Cl)cc3)c2)c(=O)n(-c2ccccc2)n1C 14253631 LLVBOGATUGKEBM-UHFFFAOYSA-N 463.990 5.682 0 40 JKAB COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)n2)cc1 14272501 NVZIXUPITYQLLZ-DHZHZOJOSA-N 471.365 7.037 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cccc2c(Cl)cccc12 14274636 WZRUCQHDEHKIOG-UHFFFAOYSA-N 473.941 6.134 0 40 JKAB Cc1cc(C)c2nc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)sc2c1 14275666 DOEIYQLLSFSISE-UHFFFAOYSA-N 476.410 6.607 0 40 JKAB CCc1ccc(N[C@H](CC(=O)c2ccc(C)cc2)c2ccc(I)cc2)cc1 14920514 WBFYOROZVNXHRP-HSZRJFAPSA-N 469.366 6.588 0 40 JKAB Cc1cc(OCC(=O)OCC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c(C(C)C)cc1Cl 15355523 CJXRHLRGLPQIKX-UHFFFAOYSA-N 459.970 5.561 0 40 JKAB Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCCOC(=O)c2ccc(C)cc2)CC[C@H](C)C3)cc1 16749930 YNYKYYDVERLLIF-IBGZPJMESA-N 490.625 5.329 0 40 JKAB COc1ccc(CNc2oc(C(c3ccccc3)c3ccccc3)nc2P(=O)(OC)OC)cc1 16753580 MVJJATUGSXLDGD-UHFFFAOYSA-N 478.485 5.587 0 40 JKAB COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)CCC4CCCCC4)cc3)n2)cc1 17013056 AUARBAPVMDOGQN-UHFFFAOYSA-N 459.594 6.580 0 40 JKAB COc1ccc(Cn2c(SCc3nc(-c4ccccc4Cl)no3)nc3ccccc3c2=O)cc1 17717938 VIAYHUAHYHMMMN-UHFFFAOYSA-N 490.972 5.449 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)N=C(Nc2nc3ccccc3s2)N1 19890911 SNRUUCSOLAWAFK-JOCHJYFZSA-N 473.989 5.975 0 40 JKAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 20143645 ZLOKHDFHDVMRBX-UHFFFAOYSA-N 451.478 5.773 0 40 JKAB COc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1-c1ccc(CO)o1 20150916 NRJXDRPSIBDYOT-IZZDOVSWSA-N 484.335 6.666 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1ccc(Cl)cc1Cl 20528718 FSNFJRBQOAVNBP-AWNIVKPZSA-N 480.395 5.608 0 40 JKAB O=C1C[C@H](c2ccc(Cl)cc2)Cc2nc3nc(SCc4ccc(Cl)cc4)nn3cc21 20632617 INJGUDDNTHDQIY-OAHLLOKOSA-N 455.370 5.636 0 40 JKAB COc1c(C(=O)Nc2ccccc2-c2nn3c(C)nnc3s2)cc2ccccc2c1Br 21595508 QSFPDWCVXFPPCI-UHFFFAOYSA-N 494.374 5.338 0 40 JKAB Cc1ccc(N2CCC[C@@H](C(=O)N(Cc3nc(-c4ccc(Cl)cc4Cl)no3)C(C)C)C2)cc1 22256023 RHGBVWTYUOBFFH-GOSISDBHSA-N 487.431 6.005 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c(C)c1 22533828 OXXAZYXTPZTBID-OAQYLSRUSA-N 450.604 5.069 0 40 JKAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1 24975560 ZKJGBPBHXFVENC-QFIPXVFZSA-N 494.667 5.062 0 40 JKAB C[C@@H](OC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1)c1nnc(-c2cccs2)o1 28808949 XXFRJNGTOUVJSM-MRXNPFEDSA-N 457.515 5.023 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccc2c(c1)OCO2 32126669 SITPOHPZJZREJL-UHFFFAOYSA-N 486.336 5.657 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccc2ccccc2c1 32910927 NGBKWKRNIDNSSD-UHFFFAOYSA-N 453.523 5.550 0 40 JKAB COc1ccc(CCNc2cc(C)nc3c(-c4ccccc4Cl)c(C(F)(F)F)nn23)cc1OC 32929400 QCQPNJBQECXWPJ-UHFFFAOYSA-N 490.913 6.049 0 40 JKAB CCc1ccc(NC(=O)Nc2ccc3nc(SCc4cc(=O)n5oc(C)cc5n4)sc3c2)cc1 33267256 WXDATZPGVSWKPY-UHFFFAOYSA-N 491.598 5.704 0 40 JKAB CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)C(=O)N2CCCCCC2)cc1 33351915 LPEQITYADVQQGE-NKFKGCMQSA-N 483.450 5.920 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2ccccc2)n1-c1ccccc1 33664594 VGKUFDXDXXMNRY-UHFFFAOYSA-N 459.571 5.528 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2F)Cc2ccc(Cl)cc2)c(C)c1 33669543 FYCDUJSEKYOTFV-UHFFFAOYSA-N 474.985 5.234 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)c1ccc(Cl)s1 33879690 WCJISBOXLFAXDL-SQFISAMPSA-N 463.942 6.459 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)C2=O)o1 34846663 DSWDHHRBUALUJA-YDZHTSKRSA-N 493.537 5.199 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 35125163 HIBBPAPPSYCOIC-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB CCC[C@@H]1CCc2c(c(-c3ccc(OC)c(OC)c3)nc3c(-c4ccc(Cl)cc4)c(C)nn23)C1 35325692 JRKYDJBTNYSWOT-GOSISDBHSA-N 476.020 6.947 0 40 JKAB COc1cccc(NC(=S)NC[C@@H](c2cccc(OC)c2OC)c2c[nH]c3ccccc23)c1 36316705 ULUXZQMIMDIEJC-QFIPXVFZSA-N 461.587 5.312 0 40 JKAB Cc1cc(C)nc(Sc2ccc(NC(=O)COc3ccc(C4SCCS4)cc3)cc2)n1 36645863 NZAOZTAXNDTBHP-UHFFFAOYSA-N 469.657 5.741 0 40 JKAB Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)Nc3cccc(Cl)c3C)cc2)o1 38653395 YPBHRBMQVNTQLX-UHFFFAOYSA-N 495.004 5.396 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 44901231 FWENTRGELMIZJU-XMMPIXPASA-N 466.603 5.517 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc1Cl 57315611 ZHNZDJIEHXIGGP-UHFFFAOYSA-N 494.469 6.172 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1Br 59418735 FODVPOQWJNVUQD-CAZKKTPXSA-N 464.746 5.196 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)Cc2ccccc2)cc1 59444134 JIOKNRUGNYRIGM-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)O[C@@H](Cc1ccccc1)c1ccccc1 62580794 QJDWWEDJHKJACX-NRFANRHFSA-N 468.479 5.220 0 40 JKAB Cc1ccc(NC(=O)NC[C@H]2CCCN(CC(=O)N[C@@H](c3ccc(C)cc3)c3cccs3)C2)cc1 62613452 MJSSFQOHALEEGY-AMGIVPHBSA-N 490.673 5.104 0 40 JKAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5OC)oc4C)ccn3n2)cc1 64977363 VIBUQJSXJHFOHZ-UHFFFAOYSA-N 484.556 5.362 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(C(C)C)cc3)Oc3ccc(C)cc32)cc1 64985817 YKXVHYAYYIJDSE-VWLOTQADSA-N 464.587 5.022 0 40 JKAB CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 71327868 QDXKRPZHZNVLKY-UHFFFAOYSA-N 477.914 5.535 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4cc(C)c(Cl)cc4OC)nccn3n2)cc1 72328565 XLGLOROQXBGPFL-UHFFFAOYSA-N 482.993 5.496 0 40 JKAB O[C@H]1CC[C@@H](Cc2cc(COc3ccccc3)on2)O[C@@H]1CN(Cc1ccccc1)Cc1ccccc1 77262347 ISEDFUHZFBZBAU-LHGWWSMPSA-N 498.623 5.407 0 40 JKAB biogenic,in-vitro COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cccc3ccccc23)cc1 85877984 LMBALRLGSQCFTD-NRFANRHFSA-N 464.473 5.768 0 40 JKAB biogenic CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 100521596 FFHYJWLJNHVWHX-XGFDYLOESA-N 496.006 6.446 0 40 JKAB COc1ccccc1[C@@H]1[C@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@@H]2ON1c1ccccc1 102732213 XGKXKPRQITVARF-KCZVDYSFSA-N 469.324 5.053 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C\c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)C1=O 106742792 SNXBDVHDRYDLBX-JMIUGGIZSA-N 489.380 5.596 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3cccc(Cl)c3)cc2Br)c1C 107596573 BOKNUIQZYSKMAA-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)NCCCS5 118936243 AYEFUMBGNDUPHC-RWCXMETFSA-N 459.828 8.531 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)Nc1ccc(Oc2ccccc2)cc1 139013754 KKUBATFBHJOAJT-UHFFFAOYSA-N 492.506 6.629 0 40 JKAB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)N2CCCCC2)C1=O 205809432 JORHRXLCHPXVCH-ZMOGYAJESA-N 494.657 5.212 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cc(C)c(Br)c(C)c1)[C@H](C)C(=O)NC(C)(C)C 222699648 MGXRLAHSWNIZLM-LJQANCHMSA-N 489.454 5.085 0 40 JKAB Cc1ccc(N(CC(=O)NCc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)cc1Cl 222754770 XJKPUAHPIATROR-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 222782284 RYUIJCFAXJDSAT-FQEVSTJZSA-N 455.813 5.521 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1 222929328 NXTQFNKRYJRMHW-FQEVSTJZSA-N 462.615 5.190 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223023947 CLVCIGHPIMZKNM-ZDUSSCGKSA-N 490.258 6.175 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1C(C)C 223315542 TWTLIQFPRYEBPM-NRFANRHFSA-N 486.678 5.347 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCCC1=CCCCC1)c1ccccc1 223412688 MSNVQZDXVXSROC-AREMUKBSSA-N 453.026 6.217 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 223455375 XAQUOPYOGGIZEQ-SANMLTNESA-N 478.633 5.144 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1 223595351 SAHFPFWULNOZHY-IBGZPJMESA-N 481.058 5.185 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 223708357 WVDWKKYHNTWFGW-SIBVEZHUSA-N 499.001 5.716 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223775045 FZJBFYXVUNJPCX-ZEQRLZLVSA-N 461.974 6.181 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223793790 ZDXKNGACEVWMOY-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB Cc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223812552 HTSYLPVZHCTITK-DEOSSOPVSA-N 468.641 5.993 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)cc1 223826088 BEVIHZKSYVHWRQ-UIOOFZCWSA-N 454.599 5.757 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 223943043 IGEOIESTPJXGFT-JOCHJYFZSA-N 479.448 5.713 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224030949 WCCHUUUPWTVMPJ-JOCHJYFZSA-N 465.421 5.268 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 224063468 KCOOZKQERBDFJD-NDEPHWFRSA-N 488.697 5.703 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccccc1C(C)(C)C 224174127 CWUZTAHPAOHVLA-UHFFFAOYSA-N 493.047 6.188 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(CC)cc1 224236358 QTIZEFVJVCGNIC-NDEPHWFRSA-N 491.075 6.001 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 224286489 PNLFATWTCODMAE-VWLOTQADSA-N 483.439 5.702 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 224290367 NEQSGQMOWOYKJW-RUZDIDTESA-N 495.088 5.987 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)c1 224292726 DVCXJYISBLIWPM-LOSJGSFVSA-N 481.650 6.276 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224317917 GHDBUFKVSJGNAV-QGZVFWFLSA-N 497.488 5.425 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n(-c2ccccc2)c1C 224481292 LCEYUEZYOMEQBA-IZZNHLLZSA-N 473.045 6.628 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2cccnc2)c1C 224557394 VREBJHSTSSGPGQ-CLJLJLNGSA-N 469.614 5.129 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1cccc2ccccc12 224636842 OZHBLYWNDKCSCO-UHFFFAOYSA-N 487.599 7.337 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)cc2)cc1COc1ccc2ccccc2c1 224639153 YOFRGKZQRWQESH-UHFFFAOYSA-N 455.554 5.799 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224725644 YVEHRYCLLZVXAJ-HXUWFJFHSA-N 456.627 5.234 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224815851 PZGGGFLCUAVSEC-MUUNZHRXSA-N 472.604 5.376 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)NC2CCCCC2)cc1 225181126 YGYYTPNNIOFHLY-RUZDIDTESA-N 471.041 5.538 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225186819 KDELGBCZQHKJQU-NDEPHWFRSA-N 456.630 5.851 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 225279725 POHVSMGUSMMBNW-IRXDYDNUSA-N 451.394 5.013 0 40 JKAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 225280948 QGVWPNODTIONKD-UHFFFAOYSA-N 481.836 6.016 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 225307766 XGXIXJQKOHZOFX-JKSUJKDBSA-N 469.840 5.911 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 225331146 KBCNBUNTJGQBEV-CABCVRRESA-N 455.813 5.521 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225353639 LKVDABKXGZDIHR-HHHXNRCGSA-N 480.718 5.835 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 225370708 QCYYXEDBEOULED-SANMLTNESA-N 479.020 5.275 0 40 JKAB Cc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)no3)nc3ccccc3c2=O)cc1 225529459 SUALIWONMVCOQK-UHFFFAOYSA-N 460.946 5.690 0 40 JKAB CCCCCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2ccccc2c1=O 225532160 GXPFLPDFNCDTNH-UHFFFAOYSA-N 485.407 5.692 0 40 JKAB C[C@@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCCCC2)cc1 225548560 PVUVHRQGXYWWLX-JOCHJYFZSA-N 452.614 6.310 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 225667894 MRIBRHUCTMQJJF-HRAATJIYSA-N 451.394 5.094 0 40 JKAB CC(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c1 225699723 VKGHBLQJBAJKAB-SVBPBHIXSA-N 483.641 5.619 0 40 JKAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)Nc1ccc(Cl)c(C(F)(F)F)c1 225739990 XADTZJFIOSEWMJ-UHFFFAOYSA-N 459.649 5.075 0 40 JKAB O=C(CCc1nc(-c2cccc3ccccc23)no1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 225830091 GSRCFYIFWGMVAT-UHFFFAOYSA-N 481.939 6.346 0 40 JKAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)c4cccc(Cn5ccnc5)c4)C3)n2)c1 257229716 FZFOPFRDWDUTQI-AREMUKBSSA-N 450.586 5.245 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2Cl)c1 408543479 DSEFWKKOGZYPDE-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)cc1 408560469 PDAFDXYRMGVAOQ-FQEVSTJZSA-N 496.654 5.276 0 40 JKAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 408560781 OYNGDGDOECYITO-UHFFFAOYSA-N 471.413 6.080 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)ccc1NC(=O)c1ccc(Cl)cc1 408612326 YDQTXNIEZSSOPB-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CN(c1ccccc1C(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(=O)(=O)c1ccccc1 408630635 WBOBGNSSEUQCQG-UHFFFAOYSA-N 468.884 5.436 0 40 JKAB CC[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3ccc(C)c(C)c3)cc2)C1)C(=O)c1ccccc1 408638609 STNJMXVBHQIPOR-GJZUVCINSA-N 471.553 5.653 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc(C)cc5)cc4)cc3)C(=O)[C@H]2C1 408688786 XNFFUZKBUYLQCU-UIOOFZCWSA-N 493.563 5.345 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(C)c3C)nc2-c2ccc(Br)cc2)c1 408696786 BUTOYNCBTUXQLV-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2)cc1 408703826 YRZHQTQCMUJOCT-UHFFFAOYSA-N 493.412 5.900 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc(-c2ccc(-c3ccccc3)cc2)n(-c2ccccc2)n1 408727210 VEAUXARMELAEAR-UHFFFAOYSA-N 484.386 7.765 0 40 JKAB CC(C)(C)c1ccc(C2=N/C(=C\c3cccc(OS(=O)(=O)c4ccccc4)c3)C(=O)O2)cc1 408737154 LLXLLHJXXDQXAT-QJOMJCCJSA-N 461.539 5.096 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)s1)C(c1ccccc1)c1ccccc1 408827121 MEPQMSVRNJJDTM-UHFFFAOYSA-N 481.020 7.901 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@@H]3C2=O)cc1Br 408919152 UBMOCSUQDMABTL-NFJKTXFASA-N 478.773 5.505 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc2ccccc2c1 409051046 HHGIOYKBWRVXAC-QRQIAZFYSA-N 495.600 6.972 0 40 JKAB O=C(Nc1nc(-c2cccs2)c(-c2ccccc2)s1)c1ccccc1I 409053322 OKSWBHWDHAUIPM-UHFFFAOYSA-N 488.375 6.396 0 40 JKAB Cc1ccc(NCc2cc(Br)ccc2OCc2ccc(Br)cc2)cc1C 409115402 MBWRHUOGRLNQOT-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB CCc1ccc(NCc2cc(Br)c(OCc3ccc(C)cc3)c(Br)c2)cc1 409115892 IEISSXUEAJRRKM-UHFFFAOYSA-N 489.251 7.274 0 40 JKAB COc1cc(CNc2ccc(C)cc2)cc(I)c1OCc1ccc(C)cc1 409118712 PWIGRLXLVCEIAS-UHFFFAOYSA-N 473.354 6.108 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccccc2)cc1 409121406 VATOPQJPTQXSIV-UHFFFAOYSA-N 450.604 5.767 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(Cc3c(F)cccc3Cl)c12 409140131 CZNMUFOTNOKMCO-NHDPSOOVSA-N 456.970 6.489 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C(=O)N1CC1CCCCC1 409145394 HRVGKPVIAVGIPW-WGOQTCKBSA-N 492.040 7.689 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O)Nc1ccc(Br)cc1 409163723 WWXNMSMAKJMVOK-RIYZIHGNSA-N 486.174 5.431 0 40 JKAB COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)cc1 409168457 RLUDNLNMTSEUOK-XIFCMFAJSA-N 452.598 5.964 0 40 JKAB O=C(OCc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 409176569 RHOKYTNCKFQCAJ-UHFFFAOYSA-N 495.145 6.458 0 40 JKAB CC(=O)Oc1ccc(C(=O)COC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 409176775 XILSSGARMXPKGA-UHFFFAOYSA-N 464.517 5.372 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)cc1 409179991 SPFBNBGMZWRTMJ-UHFFFAOYSA-N 462.505 6.104 0 40 JKAB COc1ccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)n2C)cc1 409194781 MFHMODUHFKRNLS-KTMFPKCZSA-N 476.601 6.837 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 409213772 UODFTYPDJZOYIG-BDQMVGTNSA-N 482.989 5.721 0 40 JKAB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 409365157 YYVAUSJSPRWYBC-UHFFFAOYSA-N 499.406 5.020 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 409370458 RFKLSGIILYDQKF-UHFFFAOYSA-N 496.607 7.124 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1 409379238 VZQUBIATFQJLEY-QHCPKHFHSA-N 485.005 6.086 0 40 JKAB O=C1C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(cc(O)c3c(=O)c(-c4ccccc4)coc23)O1 524729442 UJOZTTGIVJFRGU-GOSISDBHSA-N 494.455 5.565 0 40 JKAB biogenic Cc1c(C(=O)N2CCC[C@@H](c3ccc4c[nH]nc4n3)C2)cccc1-c1ccc(OC(F)(F)F)cc1 585294281 VBEGEGPGPMAJKZ-LJQANCHMSA-N 480.490 5.852 0 40 JKAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)c2ccc(OCC(C)C)cc2)Cc2ccccc21 643565446 FJDSPKHZUPNHJF-UHFFFAOYSA-N 479.665 5.078 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(CC3CCCCC3)CC2)C(=O)N1 643579281 VYSYZZIXLAPKKL-SANMLTNESA-N 454.699 5.985 0 40 JKAB CCN1CCCCCCN(C(=O)COc2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581839 CRWRAZYARPNFCI-VPUSJEBWSA-N 478.633 5.320 0 40 JKAB CN1CCCCCCN(C(=O)CCc2ccccc2Cl)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582329 SOXDCJQAVTVQMU-VPUSJEBWSA-N 497.079 6.137 0 40 JKAB COCCN1CCCCN(C(=O)c2cccc(C)c2C)[C@@H](CC(C)C)COc2ccccc2C1=O 643584928 WTRLTCUIIRXBJA-DEOSSOPVSA-N 480.649 5.122 0 40 JKAB Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4c(F)cc(F)cc4F)cc3F)c3c2C(=O)NC3)[nH]1 1857603327 MWHHJYUHCZWSLS-UHFFFAOYSA-N 495.436 5.496 0 40 JKAB CC(C)(C)OC(=O)N1CCC2(CCO[C@@H]2Cc2cccc(-c3cnc4ccc(Cl)cn34)n2)CC1 2037838300 BQDYWQWFCPUPCQ-JOCHJYFZSA-N 483.012 5.398 0 40 JKAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccccc3Cl)CC2)C1=O 2037884940 KCYJMVGIFDREQC-UHFFFAOYSA-N 469.025 5.216 0 40 JKAB O=C(NCc1ccc(F)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 675308 NLSWFUNRSGWBDJ-WMZOPIPTSA-N 452.839 5.266 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(Br)cc2)n2nc(-c3ccccc3)nc2N1 723827 IXUXTUQYMZJMJV-NRFANRHFSA-N 487.361 5.030 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 865681 MNMHRTZUVUQURT-CJNGLKHVSA-N 485.293 6.111 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)Nc2ccccc2)cc1 884156 SIZKMSCFNSGHNO-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB Cc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCCC2)cc1 891154 GGHDWOOAVYTUKW-UHFFFAOYSA-N 463.603 5.139 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)cc1 904767 XKRJQGFGSFDZJX-UHFFFAOYSA-N 495.004 5.629 0 40 JKAB CCc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 928174 WKXUYWVDXMHHMH-UHFFFAOYSA-N 485.609 5.527 0 40 JKAB CCCc1nc2ccc(NC(=O)c3ccc(OC)cc3)cc2c(=O)n1Cc1ccccc1Cl 930762 HFQZOPSDOLJYJQ-UHFFFAOYSA-N 461.949 5.312 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)cc1 931324 KQPIUBAWHWFULU-UHFFFAOYSA-N 461.568 5.591 0 40 JKAB O=C1S/C(=C\c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1cc2c(cc1Cl)OCO2 1013161 VDKLOVTWWMLWGN-LMXLVEHLSA-N 491.750 5.549 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C)cc3C)sc2c1 1068646 XBGCYUZWISVSKU-UHFFFAOYSA-N 477.611 5.905 0 40 JKAB Nc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)c(Cl)c1 1223025 PFTBZOHUMOUIBA-UHFFFAOYSA-N 464.900 5.227 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1 1325981 SAJWDJFJQCROHE-DEOSSOPVSA-N 462.663 5.137 0 40 JKAB COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 1331693 LIXAKVBMZVBIRV-NDEPHWFRSA-N 484.621 5.386 0 40 JKAB Cc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)cc1C 1332077 BFQIMNKTZKWZNK-RUZDIDTESA-N 472.495 5.398 0 40 JKAB CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 1916391 QVMGIQFWKSNFJD-UHFFFAOYSA-N 491.484 7.848 0 40 JKAB c1ccc(N(c2ccccc2)c2nc(N3CCCCCC3)nc(-n3cnc4ccccc43)n2)cc1 2070721 QENBBHPWPKAKSN-UHFFFAOYSA-N 461.573 6.061 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c(Br)c1 2073171 ILSFCVBSKXKURQ-UHFFFAOYSA-N 460.397 5.836 0 40 JKAB CC[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 2088283 NFICASCWFLKFEJ-RPVQJOFSSA-N 475.342 6.255 0 40 JKAB C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1nc(-c2cccc3ccccc23)cs1 2089968 HBZXAWZSNQXLEW-CQSZACIVSA-N 453.361 6.132 0 40 JKAB CCCC[C@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)COc1ccc2c(CCC)cc(=O)oc2c1C 2111494 GTCIWEZRTKCJSP-UXWDXCIHSA-N 469.622 5.145 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4c(C)c(OCc5ccc6ccccc6c5)ccc34)c(=O)oc12 2129059 YIYFCCYOITUNLC-UHFFFAOYSA-N 490.511 6.616 0 40 JKAB biogenic Cc1cc(C)c2oc(-c3cccc(NC(=O)COc4cc(Cl)c(Cl)cc4Cl)c3C)nc2c1 2145093 JBVUUZDGYNWULG-UHFFFAOYSA-N 489.786 7.398 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1 2242167 HPXJSPKNBNKSPV-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB Cc1cc2c(cc1C)N(C(=O)[C@@H](Cc1ccccc1)N1C(=O)c3ccccc3C1=O)C(C)(C)C[C@@H]2C 2291693 SYFYYPYILZJIPD-KDYSTLNUSA-N 480.608 5.830 0 40 JKAB COc1ccc(C(=O)N/C(=C/c2cccc3ccccc23)C(=O)NCCc2c[nH]c3ccccc23)cc1 2295813 WPRIFYVNZQDZAK-VUTHCHCSSA-N 489.575 5.460 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(-c2cccc(Cl)c2)c2nc3ccccc3nc12 2363620 ZDHXMCKLKDTZJY-QGZVFWFLSA-N 469.976 5.560 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1c1nccs1 2413296 JTSKVEKIUYZYMS-MRXNPFEDSA-N 473.735 5.415 0 40 JKAB CCCC(=O)c1c(-c2ccccc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2 2417925 WORMYJAPIZNUEN-UHFFFAOYSA-N 451.397 7.701 0 40 JKAB COc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)/C=C/c4ccccc4)ccc3c2=O)c1 2425544 RTXJKHJQPBPGQE-JLHYYAGUSA-N 482.410 6.232 0 40 JKAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1cc(OC)ccc1OC 2448046 PYQHOMNQWKYPMS-NDOVKIIASA-N 482.561 6.301 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(OCc3ccccc3)c2)N1c1nccs1 2478080 OSFJMRLOALSCNV-QHCPKHFHSA-N 466.518 5.578 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1OC 2616354 VREMUKHMULOQMK-UHFFFAOYSA-N 451.573 5.047 0 40 JKAB O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 2627582 QLMMCHVIAZBMIU-UHFFFAOYSA-N 471.991 5.140 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1cccc(Cl)c1C 2650869 CCTQACUVJRDJMA-ZHACJKMWSA-N 492.790 5.704 0 40 JKAB Fc1ccc2c(c1F)n1c3c(c(-c4ccccc4)c(Sc4ccc(Cl)cc4)n23)CCCC1 3199508 IDFVHTNLSQXZEX-UHFFFAOYSA-N 464.968 7.980 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc3ccccc3c2=O)c1C 3221453 ALYTZIGAMVRANK-UHFFFAOYSA-N 499.514 5.632 0 40 JKAB O=C(Nc1ccc(N(CCc2ccccc2)C(=O)c2ccc(F)cc2)cc1)c1ccc(F)cc1 3238166 HCEUXSHHVJKZBG-UHFFFAOYSA-N 456.492 6.107 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c3ccccc3n2)cc1 3256325 DMSCQHJCDWXAKX-UHFFFAOYSA-N 499.876 6.073 0 40 JKAB aggregator COc1ccc(-c2csc(NC(=O)c3oc4ccccc4c3CSC3CCCCC3)n2)cc1 3293158 YYARKNZZNVIIBG-UHFFFAOYSA-N 478.639 7.383 0 40 JKAB CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1 3297134 BKBYLDORXDUEMN-GOSISDBHSA-N 481.273 5.770 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCc3ccc(Cl)cc3Cl)c12 3302970 HVOYOBWAEWPRJY-UHFFFAOYSA-N 494.403 7.121 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(OC)c(S(=O)(=O)NC4CCCC4)c3)ccc21 3342617 MUQQOUFFNDNIGR-UHFFFAOYSA-N 491.613 5.296 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2oc3ccc(Br)cc3c2C)cc1 3359809 UXOVWWKUJDVGSI-UHFFFAOYSA-N 488.334 5.256 0 40 JKAB CCCN(CC1CC1)C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1 3361171 MICMQOCHBMIYRC-UHFFFAOYSA-N 464.616 5.754 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc(Oc2ccc(Cl)cc2)c(C(=O)c2ccc(Cl)cc2)c1 3622361 MCJXQMXDNOZHOA-UBKPWBPPSA-N 488.370 7.669 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6146426 OVBYUWUOUDJYHG-UHFFFAOYSA-N 495.782 5.164 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)cc(-c4ccc(C)cc4)c3c2N)cc1 6246567 BGRDPADXGDSKDU-UHFFFAOYSA-N 483.568 6.921 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1nc2cc(Cl)c(C)cc2s1 8437816 ZDLAWCOPLVDUSY-UHFFFAOYSA-N 490.604 6.044 0 40 JKAB CCCc1oc2c(cc(NS(=O)(=O)c3ccc4ccccc4c3)c3ccccc32)c1C(=O)OCC 8439272 LZWFQGSWFQZHLC-UHFFFAOYSA-N 487.577 6.669 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3)sc(C(=O)c3ccc4c(c3)OCO4)c2N)cc1 8609731 WQRVMHQVAZITKN-UHFFFAOYSA-N 492.578 5.175 0 40 JKAB COc1ccc(-n2ccnc2SCC(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1 8719700 MPJIEKJZCPSTIQ-QFIPXVFZSA-N 467.641 5.270 0 40 JKAB COC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1 8781761 VKWBIXQJBMOKHN-UHFFFAOYSA-N 494.516 5.537 0 40 JKAB CCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)ccc1OCC(C)C 8823983 WQKWGCMFYFLXFU-ZRDIBKRKSA-N 465.468 5.334 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1Br 8832243 UTJZGQUSVTXCIC-UHFFFAOYSA-N 463.951 5.235 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 8868799 SVCWUZLIKZOOIN-BCWSWATLSA-N 458.528 5.490 0 40 JKAB C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)n1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O 8894572 GJRPTYYBRXLMCU-AWEZNQCLSA-N 498.435 6.510 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1 8896544 YMTNQJBFGNERGD-MRXNPFEDSA-N 487.691 5.304 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(Br)cn1 8899730 FQHSWBCDLDKNJQ-GORDUTHDSA-N 490.977 5.030 0 40 JKAB COc1c(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc2ccccc2c1Br 8899815 WLHVQAGLUMMCDR-UHFFFAOYSA-N 489.394 7.140 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3C)nc(Sc3nc4ccccc4o3)n2)c(C)c1 8916911 FRGGKWXWGCJLRR-UHFFFAOYSA-N 468.586 6.885 0 40 JKAB CCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccccc12 8974103 SRXYXZUQGFTVTA-UHFFFAOYSA-N 493.625 6.967 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3cc4ccc(OC)cc4nc3Cl)C2)cc1 9019684 IHRUGHYJMUFAGJ-RUZDIDTESA-N 471.944 5.897 0 40 JKAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 9061492 GERVBXGVIFYJCF-UHFFFAOYSA-N 464.978 5.582 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 9087388 OMJYEGJGIVBIPP-DOTOQJQBSA-N 489.712 6.756 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)NC2CCCCC2)c1 9095181 IPSLNBGHFDFZDO-SSEXGKCCSA-N 493.607 5.838 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2F)c1 9159893 DDKLNCLVEGSIIS-JTHBVZDNSA-N 453.311 5.839 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 9237161 BERRCEHKNGIRRN-NHCUHLMSSA-N 479.968 5.444 0 40 JKAB Cc1ccc(Cn2c(SCc3nc4ccc(Cl)cc4n3CCO)nc3ccccc3c2=O)cc1 9285111 XTXKLJBEVLCORV-UHFFFAOYSA-N 491.016 5.041 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(Cl)cc1 9307289 GYTMBJZVOBTKSP-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 9309103 WJUNAHPTQMHKNK-UHFFFAOYSA-N 491.060 6.970 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C(C)C)c1 9329066 VGSAQKQYNDYDPE-UHFFFAOYSA-N 460.603 5.939 0 40 JKAB COc1cccc(-c2c([C@@H]3c4ccccc4C(=O)N3CCc3ccccc3)c3ccccc3n2C)c1 9355598 NFAPDCMXBBXVTF-HKBQPEDESA-N 472.588 6.642 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9390382 YJSJYBDQUIQGFU-GFCCVEGCSA-N 476.539 5.284 0 40 JKAB COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1cc2ccccc2oc1=O 9413721 AZEVZKPJIYVWLG-UHFFFAOYSA-N 454.438 5.052 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccc(Cl)cc1C(F)(F)F 9478193 ZGFUFFQSLFIUOZ-UHFFFAOYSA-N 458.918 5.745 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc(Br)cc1Br 9495910 WZTSPHCZRLIEGU-UHFFFAOYSA-N 479.172 5.032 0 40 JKAB Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nn1 9578047 MVPUEZQSZVKKFI-UHFFFAOYSA-N 492.573 6.387 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)c1ccccc1Br 9597211 PISUOQSOPKPINB-INIZCTEOSA-N 492.826 5.515 0 40 JKAB C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 9730861 YLJFGGODPXERHC-HOTGVXAUSA-N 496.637 5.272 0 40 JKAB Cc1c(CCC(=O)NCCc2ccc(Cl)cc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 11867416 QOUDOOHQTDIRPP-UHFFFAOYSA-N 480.004 6.398 0 40 JKAB CCOP(=O)(OCC)[C@@H](Nc1nc2ccc(C)cc2s1)c1cccc(Oc2ccccc2)c1 12411254 HEYKAWGISOLMFM-XMMPIXPASA-N 482.542 7.774 0 40 JKAB O=C1Nc2ccccc2/C1=C/c1ccc(OCc2ccc3ccccc3c2)c(Br)c1 12469760 ZZOAATAEFURKTA-HMAPJEAMSA-N 456.339 6.674 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2 12632460 VTKPYVNJKLYOLE-UHFFFAOYSA-N 492.597 5.705 0 40 JKAB CCN(CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 12703897 XDLJLDDWJMWUHT-UHFFFAOYSA-N 469.029 5.564 0 40 JKAB CCCC[C@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)COc1ccc2c(CCC)cc(=O)oc2c1C 12865992 GTCIWEZRTKCJSP-LXWOLXCRSA-N 469.622 5.145 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2Cl)cc1OC 13026344 QKKOJMZUAFCIDO-DEOSSOPVSA-N 482.964 5.397 0 40 JKAB CCCCn1c(=O)c(CCC(=O)O[C@H](C)C(=O)Nc2ccc([C@@H](C)CC)cc2)nc2ccccc21 13038575 FMCCYBTYSBOBRD-VQTJNVASSA-N 477.605 5.213 0 40 JKAB COc1ccc([C@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)CCC(=O)N2c2ccc(C)cc2)cc1OC 13040710 OXLZMGCTKHLSPO-YWEHKCAJSA-N 472.585 5.752 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1 13114357 JQRQOZQFUHCTTI-HSZRJFAPSA-N 488.544 5.354 0 40 JKAB CC(C)c1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CCC2 13150062 DUWKBIDEVBUGNM-LVZFUZTISA-N 496.632 7.092 0 40 JKAB COc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13496660 PNGYNHWASJFNTF-SSEXGKCCSA-N 495.623 5.861 0 40 JKAB CC(C)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13497793 BIASDOQSJXUUEG-AREMUKBSSA-N 461.631 5.642 0 40 JKAB CCOC(=O)CCC(=O)Nc1cc2nc(C)n(Cc3ccc(-c4ccccc4OC)cc3)c2nc1C 13500055 PZIVCAKIKACQBW-UHFFFAOYSA-N 486.572 5.054 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2ccc(C(C)C)cc2)cc1 13503506 MCWOZXMJZPGPFU-MHZLTWQESA-N 474.601 6.167 0 40 JKAB Cc1nc2cc(N3CCCCC3)c(NC(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(Cl)cc1 13511529 PKWDEMUXCCDZKC-UHFFFAOYSA-N 487.003 5.649 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc2cc(-c3nc(-c4ccc(Cl)cc4)no3)nn12 13644829 AIGIDRGVQGKZOW-UHFFFAOYSA-N 476.245 6.439 0 40 JKAB CC(C)(C)NC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1Br 13684126 XDJXVENTLGMZOC-UHFFFAOYSA-N 455.352 5.148 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)c1 13777146 RHEAEFIFVWSBLZ-PXDATVDWSA-N 450.922 5.608 0 40 JKAB O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NC(=S)Nc2ccc(F)cc2F)cc1 13936095 UOGDZKBTGBMEIA-UHFFFAOYSA-N 453.923 5.228 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccc(Br)cc1 14071280 QECWUVMGYDDFSW-UHFFFAOYSA-N 459.413 5.582 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)N(Cc1ccco1)C1=CCCCC1 14085560 WOOIGEUTSZENDU-UHFFFAOYSA-N 470.904 5.573 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N1CC=C(c2ccccc2)CC1 14109679 YYIBTYRMGZGCER-UHFFFAOYSA-N 481.021 5.253 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)o1 14201368 MDHSZEUXLSYYFD-KBPBESRZSA-N 472.567 5.270 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c1Cl 14273164 UYJIIASQWALIAT-UHFFFAOYSA-N 455.813 6.517 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)cc2Cl)CC1 14279259 ODUHGPVOSFTIGW-FMIVXFBMSA-N 498.410 5.964 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 16322626 HHDINRMHUCYWFU-UHFFFAOYSA-N 485.765 6.707 0 40 JKAB CC(C)N(C(=O)Cn1nc(CNc2ccc(Cl)cc2)n(-c2ccccc2)c1=S)c1ccccc1 16768694 VIDRJOJGITVUBP-UHFFFAOYSA-N 492.048 6.110 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccc(OC)cc2)cc1 16789071 DUUPMVMIGPLBFZ-UHFFFAOYSA-N 488.613 5.689 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(Cl)cc2)CN1c1ccc(Cl)cc1 16903548 PDOBIAUGNGSWBR-UWJYYQICSA-N 496.394 5.304 0 40 JKAB CCOc1cc(C(=O)Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)cc(OCC)c1OCC 17208812 NIWDZLHNJFWPPX-UHFFFAOYSA-N 469.607 5.951 0 40 JKAB CCc1ccccc1[C@@H](CC(=O)OC)N[C@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1 19808137 SFXLZNCXAGNNJF-XNMGPUDCSA-N 481.036 5.378 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 19856727 TWJPHPPMOUTVHB-UHFFFAOYSA-N 466.603 5.180 0 40 JKAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCc1nnc(-c2ccc(C(C)(C)C)cc2)o1 19929425 ANDKKVZOBZUSDC-UHFFFAOYSA-N 493.633 5.546 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 20069005 VPYUVBZONUAIGD-UXHICEINSA-N 465.941 5.135 0 40 JKAB CCc1cc([C@H](c2ccccc2Cl)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 20218775 MMLSGYXAOCHPGO-QHCPKHFHSA-N 454.039 5.553 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)cc1 20314166 FUVSYJCNFOKTJW-QGZVFWFLSA-N 473.598 6.534 0 40 JKAB FC(F)(F)c1cccc(-c2nnn3c2nc(NCc2ccc(Cl)cc2)c2ccccc23)c1 20332374 HQHKPGMRPNRDEA-UHFFFAOYSA-N 453.855 6.229 0 40 JKAB Cc1ccc(C(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1NS(=O)(=O)c1ccccc1 20492609 HZRTZAKGLVSCBQ-HHHXNRCGSA-N 470.594 5.624 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(C)c(Cl)c1 21580068 MZFDFKVYUYTKLJ-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 22274697 XKJOETPMNOFQND-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)cc1 22705301 SWXLNMRRCMTYEH-OAHLLOKOSA-N 469.368 7.333 0 40 JKAB CCCN1CCN(Cn2nc(Cc3cccc4ccccc34)n(-c3ccc(C)cc3C)c2=S)CC1 22918137 VREZPZMHIOTHES-UHFFFAOYSA-N 485.701 5.749 0 40 JKAB Fc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=S)Nc2ccccc2)CCCC3)cc1 27525840 STJMEBZADDMRKZ-UHFFFAOYSA-N 465.597 7.338 0 40 JKAB C/C=C/c1ccc(OCC(=O)Nc2ccccc2NC(=O)c2ccc(Cl)cc2)c(OC)c1 30582375 VLDBJUZSYNOXOB-ZZXKWVIFSA-N 450.922 5.652 0 40 JKAB CC(C)c1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1 31903611 MCEYHMCJLALNKH-XUZZJYLKSA-N 487.575 5.259 0 40 JKAB COc1cc2c(cc1OC)C(=O)[C@H](Sc1nnc(-c3cccc(F)c3)n1C1CCCCC1)C2 32094990 LTYPREDBQXPJOC-JOCHJYFZSA-N 467.566 5.506 0 40 JKAB Cc1ccc(C)c(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)c1 33018421 PTCUYHXAQGREJA-UHFFFAOYSA-N 480.590 6.427 0 40 JKAB CCc1ccc(-c2ccc(SCc3nc(-c4ccc(Br)cc4)no3)nn2)cc1 33021990 FCOVLYDGNQCVIE-UHFFFAOYSA-N 453.365 5.811 0 40 JKAB Cc1ccc(C)c(CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CCc2ccccc2)c1 33076917 HTGKDLNYBSYVND-UHFFFAOYSA-N 499.680 5.934 0 40 JKAB CCOc1ccc(-c2noc(CSc3ccc(-c4ccc(Br)cc4)nn3)n2)cc1OC 33262502 PDWSSDJTXOLXBT-UHFFFAOYSA-N 499.390 5.656 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)c(Cl)c1 33414810 ZJIHXNUTIGGUSR-UHFFFAOYSA-N 483.376 6.202 0 40 JKAB O=C1N=C(O)/C(=C\c2cc(Br)c(Sc3ccccc3)o2)C(=O)N1Cc1ccco1 34689584 BLASOMNRRDZLGF-OQLLNIDSSA-N 473.304 5.289 0 40 JKAB O=C(COc1ccc2c(c1)OCO2)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@H]1c1cccs1 34780110 SWNQDWSXWLGZHT-DGNAHBTNSA-N 478.595 5.740 0 40 JKAB COc1ccc([C@@H]2[C@H](c3ccccc3)N[C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 35188533 CJXWPNYKOJPDKE-OUYGKKDFSA-N 479.623 7.831 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccccc1 44946822 WQJCWYGIIKSJRA-MHZLTWQESA-N 458.026 7.460 0 40 JKAB COc1ccc(N(Cc2nc(-c3cccc(Cl)c3)oc2C)S(=O)(=O)c2ccccc2)cc1 48989828 INSXXNOWBJCGBX-UHFFFAOYSA-N 468.962 5.708 0 40 JKAB CC(C)Oc1ccc(-c2noc(Cc3nc(-c4ccc(Br)cc4)cs3)n2)cc1 49006141 MAAWKHDRRQHWON-UHFFFAOYSA-N 456.365 6.001 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(Cn2cnc(C(=O)Nc3cc(Cl)ccc3C)c2)cc1 49421888 ZWZJXJCGFUOKPB-UHFFFAOYSA-N 474.948 5.406 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 57316175 PJPXGUFGFASAFB-UHFFFAOYSA-N 462.977 7.242 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317328 WJHMKBVFPJUKNI-UHFFFAOYSA-N 465.274 5.056 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)sc2c1 59483494 GGKRJSDKNAJXBG-UHFFFAOYSA-N 498.029 6.250 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)NCCc3ccc(Cl)cc3)nc3ccsc3c2=O)c1 67217006 WURBPSIFRYWAKQ-UHFFFAOYSA-N 484.046 5.168 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(Oc2nccnc2N2CCOCC2)cc1 67334515 GTLYSKDWRFAJRS-UHFFFAOYSA-N 468.513 5.150 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 72131061 UVZUFUGNHDDLRQ-OHYPQOKYSA-N 490.772 9.253 0 40 JKAB biogenic,in-vitro COc1ccccc1[C@H]1CC(=O)Oc2cc3c(c(OC)c21)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3 79194145 MXWBUYXEGQEVJQ-DYTWQVKYSA-N 492.568 5.627 0 40 JKAB CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](O)CC(=O)OC(C)(C)C 91690037 WMZMNOVVHXESPL-BJKOFHAPSA-N 453.579 5.033 0 40 JKAB Cc1cccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(C)cc2C)c1 100031209 LHYXKZRBJCEZOE-DPZBCOQUSA-N 492.044 6.065 0 40 JKAB Clc1ccc(C2=C[C@H](c3ccccc3Cl)n3nc(-c4ccc(Cl)cc4)nc3N2)cc1 100827350 DJNNXKFQDAIMHL-OAQYLSRUSA-N 453.760 6.961 0 40 JKAB CC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 100926700 ZBGIZDSLAAVNTK-RCYOKLDESA-N 481.979 6.056 0 40 JKAB CC(C)(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 101149904 MEHNVWVGHSGVRX-VXNXHJTFSA-N 460.961 5.689 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 101170762 ZXJCCJLOIFDJJQ-UHFFFAOYSA-N 479.631 5.348 0 40 JKAB Cc1ccc(SCCSc2nnc(COc3ccccc3F)n2[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 102327279 LLOFHPILYDIJJB-FBPBVXOASA-N 497.705 7.186 0 40 JKAB O=C(/C(O)=C(/O)C(=O)N(C1CCCCC1)C1CCCCC1)N(C1CCCCC1)C1CCCCC1 104229338 OSCKBZARJGJIRG-QPLCGJKRSA-N 474.686 6.302 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCCC[C@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)o1 107539084 IQRMRIJKUZIIGN-LEWJYISDSA-N 493.608 5.454 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Cl)c3Cl)C2=O)cc1 210816215 QEUHLIFUSAVPFW-MHWRWJLKSA-N 451.331 5.067 0 40 JKAB CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(C)cc4)C3=O)o2)ccc1Cl 214589359 XQDPDJQAJRCDFR-LPYMAVHISA-N 481.957 6.322 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 222716090 YTHYWSTUGUJBCZ-MHZLTWQESA-N 460.593 5.171 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC(C)C)o2)c(Br)c1 222939938 CPIOCDVPICTBNK-YADHBBJMSA-N 470.436 6.041 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223102204 RPOJWQBXFGJFSC-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB O=C(NCCc1ccccc1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223206528 UDUBFAZMMCZPOA-SSEXGKCCSA-N 494.610 5.367 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223348900 DYHVXIRHXMHDPG-HSZRJFAPSA-N 459.030 5.564 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 223410160 FYIWYVZZCFDYJD-VWLOTQADSA-N 499.051 5.489 0 40 JKAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 223517892 KHYQAGXILWYIKR-LJQANCHMSA-N 491.495 5.058 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2ccc(C(C)C)cc2)cc1 223560341 YRXVOOHEDHBKQL-JOCHJYFZSA-N 464.631 5.234 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 223589952 NLXLLPHCEJUXSM-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223792079 IYDXKJNLYFUZHP-KRWDZBQOSA-N 463.405 5.157 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c5c(cccc35)CC4)ccc2C)c1 223943232 MFIMWWXJIJQTHJ-UHFFFAOYSA-N 456.567 5.608 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(Sc4ccccc4)nc3)CCOCC2)cc1 224028426 WTCXFIBVKIJSAO-UHFFFAOYSA-N 453.608 5.407 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 224143324 XOZGSSUECCCPDG-GOSISDBHSA-N 459.428 5.022 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccccc1C(C)C 224230680 VSKQJQLCYIGHLH-UHFFFAOYSA-N 477.910 7.322 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224250988 TXEXFFFJXSGZKY-NDEPHWFRSA-N 470.657 5.709 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)cc1 224281035 AJYFSLLPTHGKBD-SXOMAYOGSA-N 469.610 6.534 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)c1 224313578 DUNSZFYZHBOGEJ-RRPNLBNLSA-N 452.627 6.283 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 224341393 JIDANWRHPQJIBW-GOSISDBHSA-N 481.489 5.806 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224423900 OFOKCHFMJZCZHV-NRFANRHFSA-N 485.839 5.749 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(CC)cc2)cc1COc1ccc(-c2ccccc2)cc1 224553566 AWFRTLMWPZQLLC-UHFFFAOYSA-N 451.566 7.146 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccc(C)c(C)c1 224620566 MYKIOPLMKAOMJT-UHFFFAOYSA-N 454.364 6.296 0 40 JKAB CC(C)(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1 224633079 JSQWHZZQWIIZBZ-IZZNHLLZSA-N 468.626 6.608 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccn(C)c3)cc2)cc1 224756567 JDGYIZFPAUSEPS-JWQCQUIFSA-N 456.571 5.398 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 224847417 OKBNRHUYJCDVRJ-VWLOTQADSA-N 499.438 5.537 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 224926841 PNTFYMPDBZVNCC-UHFFFAOYSA-N 464.496 6.979 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2C)c(I)c1 225014634 ACPMDTQDBNZAEN-UHFFFAOYSA-N 473.379 6.453 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 225156934 UPGOJWAGZDPAEP-DEOSSOPVSA-N 457.014 5.284 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 225230483 PWYJAHDXPPRSCG-IQLHJDJVSA-N 494.701 5.360 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 225298882 HQTAMMJCDUZIDA-QHCPKHFHSA-N 479.448 5.794 0 40 JKAB O=C(Cc1ccc(-c2csc(-c3ccncc3)n2)cc1)Nc1ccc(Br)cc1 225338192 OJFUEZJJDSQHOH-UHFFFAOYSA-N 450.361 5.816 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225338815 IKXNSJZIOQPERW-DLBZAZTESA-N 495.447 5.275 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 225383434 AIBJAHHAJQBRKA-MSOLQXFVSA-N 463.043 5.163 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 225516678 IFAYJIUFJKZWIR-FUFSCUOVSA-N 470.657 6.239 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCCC2)c1)Nc1ccccc1 225539097 IRHNNKNDPJHNAM-FTJBHMTQSA-N 473.646 5.390 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 225595525 DVUBFZRXAHROJU-AWEZNQCLSA-N 473.853 5.681 0 40 JKAB Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)cc(C)c1Cl 225644877 VLHZRVKIMMWFLW-INIZCTEOSA-N 485.839 5.584 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 225712625 GYKMSMYOQAEIPH-DVECYGJZSA-N 493.475 6.183 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 225743119 IKPZUNDKCNYZIV-SSEXGKCCSA-N 484.684 6.155 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 253577685 XIRZLUKKAOAVTF-WJQBNGMASA-N 472.371 6.417 0 40 JKAB COCCC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(Br)ccc2O)C1 257221790 DQMSXJYJVWMQRG-TUNNFDKTSA-N 482.802 5.312 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4cccnc34)C2)cc1NCc1ccccn1 257307103 SXGAGBYUQCMSHK-QFIPXVFZSA-N 450.586 5.645 0 40 JKAB O=C(COc1ccc(CN2CCCC2)cc1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257326654 WYBWBTHBGDPKEB-RUZDIDTESA-N 477.008 5.135 0 40 JKAB CCOc1cc(C(=O)Nc2cccc3ccccc23)cc(Br)c1OCc1ccc(C)cc1 408552622 KJMHVAZDPBUOBY-UHFFFAOYSA-N 490.397 7.141 0 40 JKAB O=C1CS[C@H](c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)N1c1ccc(Cl)cc1 408558733 SIYICJNUKBKYHY-JOCHJYFZSA-N 499.246 7.658 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2Cl)CC1 408573864 PFJQPBVLTSKKBB-FMIVXFBMSA-N 480.033 6.363 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c(C)c1 408589417 HLXWZBUTGZBJMC-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1cccc(Cl)c1Cl 408601683 BGJVBOPYRJEXQM-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccccc3Cl)cc2)cc1C 408644113 DDJYGKRIAAPZCW-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1 408665884 MQTCEWYSVXXZPC-UHFFFAOYSA-N 457.741 5.246 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl 408675253 GWCQXUVNAYAMRM-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1c(Cl)cccc1Cl 408680002 XOFAXAMUTDWVHE-UHFFFAOYSA-N 483.348 5.259 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccc(Br)cc2)c1 408692937 YVSNSKIZEJTSDG-UHFFFAOYSA-N 461.363 5.244 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)cc(Br)c3O)S2)cc1 408768611 YWTGPBBQKXLONU-ODZYNRFZSA-N 484.213 5.079 0 40 JKAB CCCc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1cc(OC)cc(OC)c1 408821654 JUDWTUAPIQVQGV-UHFFFAOYSA-N 472.610 6.550 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl 408839842 WSWJQVBVXBYYFJ-CIAFOILYSA-N 496.346 6.264 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)Cc2c(F)cccc2Cl)cc1 409004367 CDFIHHBBINFMIL-UHFFFAOYSA-N 474.985 5.234 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)cc1C 409015959 PYOQREJLWTZQHV-UHFFFAOYSA-N 466.390 5.600 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1 409019060 VPBKKIZERGAEQR-SECBINFHSA-N 450.174 7.116 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccc(C)cc1 409061746 HFAVNHBOHGKJCZ-IWIPYMOSSA-N 461.539 5.832 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O 409062245 QQKAHEYHIKXEPU-UNOMPAQXSA-N 464.356 6.004 0 40 JKAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(Cl)cc3Cl)[C@@](O)(C(F)(F)F)[C@@H]2C1 409102965 WVTZLQDIQYUDMZ-MVBJNABHSA-N 467.315 5.284 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1 409113170 GYCPWVUTRVVGQE-UHFFFAOYSA-N 489.350 6.412 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)C2=O)cc1 409161185 ZBUDBOPAYJQKNU-UDWIEESQSA-N 486.471 5.949 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2CC)c1 409161724 ANFTVCISHWQWSQ-UHFFFAOYSA-N 493.416 5.569 0 40 JKAB O=C(OCc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 409179739 UPQMZZYVBHDQIJ-UHFFFAOYSA-N 495.145 6.458 0 40 JKAB Cc1ccc(NC(=O)CCC(=O)O[C@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1Cl 409182034 HRIOQXGGKYNZCO-VWLOTQADSA-N 470.352 6.188 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2C(F)(F)F)cc1)c1ccccc1 409245932 BAHQKRLCMMASNF-KRWDZBQOSA-N 476.520 5.316 0 40 JKAB Cc1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Cl 409246191 GEJLQDLFNBDMEJ-UDWIEESQSA-N 469.925 5.253 0 40 JKAB Cc1sc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)nc1-c1ccccc1 409382479 NFUNKHVKEOPIFW-UHFFFAOYSA-N 499.621 5.803 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCc3cc(F)cc(F)c3)ccc21 643573760 VGYVSPPWFSNLHQ-UHFFFAOYSA-N 499.646 6.060 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccc(Cl)cn2)[C@@H](C(C)C)COc2ccccc2C1=O 643584984 ZGLHHAMPFCKFPD-HSZRJFAPSA-N 472.029 5.317 0 40 JKAB O=C1C[C@@H]2CCN(Cc3ccc4c(c3)OCO4)C[C@@H]2CCOc2ccc(-c3ccccc3)cc2N1 1534646539 MZKLZRPKOCIOSU-ZEQRLZLVSA-N 470.569 5.332 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)Nc1ccccc1Br 650733 ZIOVMRLJKWFWSG-UHFFFAOYSA-N 479.403 5.487 0 40 JKAB O=C(c1ccccc1)c1ccc(NC(=O)c2ccc(Br)cc2Br)cc1 682979 BSGNTTFCVDJKTG-UHFFFAOYSA-N 459.137 5.695 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)N[C@H](C)c2ccccc2)cc1 884011 JJOFPBZDPDEEAN-HXUWFJFHSA-N 471.626 5.483 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)Nc2ccccc2OC)cc1 884163 WEMQCZMOEDLABL-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB CCCN(Cc1ccccc1)[C@H](c1cc2cc(OCC)ccc2[nH]c1=O)c1nnnn1C1CCCC1 911788 JACRETCPEUZBCS-AREMUKBSSA-N 486.620 5.030 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(O)c2)n2nc(-c3ccccc3Cl)nc2N1 940795 PMESVKANXDBBQP-JOCHJYFZSA-N 457.921 5.232 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335927 VGZPWSUCQDSJKD-UHFFFAOYSA-N 489.959 5.230 0 40 JKAB CC(C)(C)c1csc(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)n1 1356120 JVIUPVXUTAWXFK-UHFFFAOYSA-N 464.616 5.694 0 40 JKAB COc1cc([C@@H]2Nc3ccc(Br)cc3[C@H](c3ccccc3)O2)cc(OC)c1OC 1794051 NHKCLLHEAXTILT-JTHBVZDNSA-N 456.336 5.705 0 40 JKAB COc1ccccc1N1C(=O)C(Nc2ccccc2F)=C(Sc2ccc(Cl)cc2)C1=O 1809093 HUEMCLTXOCRWHP-UHFFFAOYSA-N 454.910 5.477 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C 1840271 ZAXXGARMFDNERR-CMDGGOBGSA-N 481.379 7.387 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccccc3F)nc2c1 1859278 RTRTYJCDTTUOAX-RMKNXTFCSA-N 457.288 6.601 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1 1861012 NNRHLFGFNMWOES-MDZDMXLPSA-N 466.320 6.427 0 40 JKAB Cc1cccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)c1 1903868 WVPYUHOGNXATPU-OAQYLSRUSA-N 462.640 6.145 0 40 JKAB Cc1ccccc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1 2093707 NMTFGZXXKVGZSE-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB O=C(NN1C(=O)c2ccccc2N[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Br)cc1 2191020 GGSBOBQBTSYMAP-IBGZPJMESA-N 491.172 5.667 0 40 JKAB O=C(C[C@@H](c1ccccc1)c1cc(Br)ccc1O)NCC1(c2ccccc2)CCCC1 2253210 QWWXNEJLFHYGLL-QHCPKHFHSA-N 478.430 6.305 0 40 JKAB COc1ccccc1NC(=O)[C@H](C)Sc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2 2395087 SSICYFCGLBBCKU-KRWDZBQOSA-N 463.603 5.431 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)n3nc(NC(=O)COc4ccccc4)nc3N2)cc1 2405383 YWIIADZNDHJNCF-DHIUTWEWSA-N 489.963 5.104 0 40 JKAB C[C@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)Nc1ccccc1-c1ccccc1 2658294 UUFFIGVIRXBBKH-HNNXBMFYSA-N 450.564 6.207 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(Br)c(Br)c1 2746013 NDRVNVNQVVIVLT-UHFFFAOYSA-N 481.999 6.316 0 40 JKAB Cc1ccc(SCc2nn(C)c(Cl)c2CSc2ccc(Br)cc2)cc1 3105892 FGLMHYCJZLMBBJ-UHFFFAOYSA-N 453.858 6.729 0 40 JKAB O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)ccc1Br 3113911 FYGXLTRPHQEKIM-YSURURNPSA-N 474.673 6.709 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)C1c2ccccc2Oc2ccccc21)c1ccccc1 3240676 IALKTTUHXCLNSX-MUUNZHRXSA-N 479.532 6.164 0 40 JKAB O=C(Nc1ccccc1Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1)C(F)(F)F 3300704 ACDRUZBIYSOUQI-UHFFFAOYSA-N 456.855 6.437 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc3c2=O)cc1C 3312527 SWRKYWXJUVFAGT-UHFFFAOYSA-N 485.396 5.435 0 40 JKAB O=C(O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(I)cc1 3322813 ZGKPARPEWWUGJX-QFIPXVFZSA-N 481.289 5.554 0 40 JKAB CCc1cccc(CC)c1-n1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cccnc1 3334496 GBRBERYBBQNLLV-UHFFFAOYSA-N 483.666 6.870 0 40 JKAB Clc1ccc(-n2c(Cc3cccs3)nnc2SCc2ccc(Cl)cc2Cl)cc1 3364546 VOPRGDBBPYWQPW-UHFFFAOYSA-N 466.846 7.172 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1ccc(C(C)(C)C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 3395269 OMCPHYLEZXLTCP-UHFFFAOYSA-N 489.015 6.779 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2 3404451 YHQXHFNMHGEQPU-UHFFFAOYSA-N 461.974 5.259 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ncc(Cl)cc3Cl)n2C(C)C)cc1 3413429 VZEIEDFSLRFAFP-LBPRGKRZSA-N 466.394 5.356 0 40 JKAB Cc1nc(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c2c3c(sc2n1)CCC3 3441175 PJTYVBZWYCPOGE-UHFFFAOYSA-N 482.030 6.665 0 40 JKAB CCn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21 3765528 JVYXTYAJMZTDJX-IMRQLAEWSA-N 476.580 5.272 0 40 JKAB O=C(O)CS[C@@](c1ccccc1)(c1ccc(-c2ccccc2)cc1)c1cccc2ccccc12 4769008 CCMBSYFPRLLDJQ-HKBQPEDESA-N 460.598 7.617 0 40 JKAB O=C1OC(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)c2ccc3ccccc3c21 5813402 IPRQZDVKHKUAHL-UHFFFAOYSA-N 472.384 7.340 0 40 JKAB Cc1ccc(NC(=S)NC2CCCCC2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 5941946 KZRNHGOQXDLZHA-UHFFFAOYSA-N 485.647 5.730 0 40 JKAB Cc1c(-c2ccccc2)c(C(=O)c2ccccc2)c(=S)n(-c2ccc(Cl)cc2)c1-c1ccccc1 8384951 MQCGMKDIWKRUTB-UHFFFAOYSA-N 492.043 8.734 0 40 JKAB CO[C@H]1[C@@H](c2ccccc2)C2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N 8386477 XYZPQTGUBKVTLR-IZLXSDGUSA-N 463.968 6.539 0 40 JKAB Cc1ccc2oc(C(=O)c3ccccc3)c(-c3ccc4c(n3)-c3cc(Cl)ccc3OC4)c2c1 8411661 FTHZBHBBKFWFTF-UHFFFAOYSA-N 451.909 7.247 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc4c(c3c2)CCCC4)c1 8439014 PIALZIVPWBROER-UHFFFAOYSA-N 494.012 6.618 0 40 JKAB O=S(=O)(Oc1ccc(Sc2ccc(OS(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1 8453373 XMGDUVBIGSZEIO-UHFFFAOYSA-N 498.603 5.373 0 40 JKAB C[C@@H]1CCc2c(sc3nc([C@@H](C)Sc4nc5sc6c(c5c(=O)[nH]4)CCCC6)[nH]c(=O)c23)C1 8640447 WVCMREANQRFKNP-GHMZBOCLSA-N 484.672 5.140 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2Cc2ccc(Cl)cc2)CN1c1cccc(C(F)(F)F)c1 8828261 QDZXXDUHZJWUBK-QGZVFWFLSA-N 469.894 6.277 0 40 JKAB COc1ccc(-c2cc(OC(=O)c3oc4ccc(F)cc4c3C)cc3sc(=O)oc23)cc1 8867696 MBGHEEVRURSSFK-UHFFFAOYSA-N 450.443 5.943 0 40 JKAB Cc1cc2sc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)nc2cc1Cl 8893869 WYZRUGZUIALZIV-UHFFFAOYSA-N 486.858 6.906 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)c1Cl 8901103 XUEVGRGIVLTGGD-UHFFFAOYSA-N 476.231 6.925 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1cccc(C(=O)Nc2nccs2)c1 8909348 DOYKNSMJYVSPHM-UHFFFAOYSA-N 452.388 5.574 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3cccs3)C2)cc1 9013080 BHFAPUGEFFGTMY-VWLOTQADSA-N 497.023 7.376 0 40 JKAB Brc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1C1(CCC(c3ccccc3)CC1)O2 9046630 GSGVNAIXYQTTHA-JMNVSDKBSA-N 479.443 7.108 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)Nc4ccccc4)sc3n2)cc1 9190757 DYGUXIBQNSDNMZ-UHFFFAOYSA-N 465.578 6.782 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4Cl)cc3n2)cc1 9226821 SBJBLRUJIGRBER-UHFFFAOYSA-N 478.021 5.852 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1 9237128 PLGIDHSILQJMPL-FCHUYYIVSA-N 476.005 5.613 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccccc1 9295232 ODKHHPUYWSYVBY-GOTSBHOMSA-N 492.004 5.217 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1ccc(Cl)cc1 9295695 BCKWIKPJHYKGIA-XKZIYDEJSA-N 453.922 6.295 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1 9309567 IEOVQMJELYMAMQ-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 9345536 VIPVGUQBJJVGMS-FGZHOGPDSA-N 465.003 5.928 0 40 JKAB CC(=O)CCCSc1nnc2c3c4c(sc3nc(SC(C)C)n12)COC(C)(C)C4 9346414 BEZWNVMLSJJDMX-UHFFFAOYSA-N 450.655 5.152 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccccc5Cl)nc4c32)cc1OC 9358458 ZPTIIROOSUQHHJ-QFIPXVFZSA-N 486.915 5.453 0 40 JKAB CCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OC 9375140 UIZXMMNZHBTEMJ-QOMWVZHYSA-N 496.632 6.215 0 40 JKAB O=C(NCCn1cc(SCc2ccccc2Cl)c2ccccc21)c1ccc(Cl)cc1Cl 9391951 ITPMEGBFRRFECA-UHFFFAOYSA-N 489.855 7.324 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2Cc2ccco2)c1 9497879 GSBJHEGLQFTHPV-UHFFFAOYSA-N 462.575 5.449 0 40 JKAB Cc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccc(Br)cc2)cc1 9599325 TZZYYFHROUBVJA-UHFFFAOYSA-N 470.436 5.991 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3ccc(F)cc3)s2)c(OC)cc1NC(=O)c1ccccc1 9634632 OKKWCNUDLLCFGE-UHFFFAOYSA-N 476.529 6.076 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1Br 9637158 RDVOQXAEVNNFBO-UHFFFAOYSA-N 462.344 5.165 0 40 JKAB COC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC(C)(C)NC2(C)C 9639773 QDVBQPVYEFSEOY-UHFFFAOYSA-N 463.024 5.815 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N[C@@H](c1ccc(F)cc1)c1cccs1 9641462 MWLINYYTDIGUIP-FQEVSTJZSA-N 470.620 5.540 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)Nc1ccc(F)cc1Cl 9664164 NVAVVHZFFINAAE-UHFFFAOYSA-N 487.387 6.170 0 40 JKAB CN1C(=O)[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H]2c3ccccc3O[C@]13CCCC[C@H]23 9722498 ZCDLMRWPLDMLNU-JBGDWIKQSA-N 480.608 5.366 0 40 JKAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C(C)C)cc3)c3ccc(Cl)cc3c2=O)cc1 9856225 NKAPOSAYLVPIGX-UHFFFAOYSA-N 472.972 5.956 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@@H](C)C(=O)Nc3cc(C)ccc3C)n2)cc1 9908099 QUUNPIFDVNKZLK-NRFANRHFSA-N 481.604 6.032 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@H](C)C(=O)Nc3ccccc3F)n2)cc1 9908114 CFJNRTSNMMDBST-GOSISDBHSA-N 471.540 5.554 0 40 JKAB Cc1cc(C)cc(Nc2nc(Nc3cc(C)cc(C)c3)nc(N[C@H](C)C(=O)Nc3ccc(F)cc3)n2)c1 9933795 PQKULKYDICRQPN-HXUWFJFHSA-N 499.594 6.171 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1nnc(-c2ccccc2)o1 9951478 SVMDXNYTHZHPOO-HNNXBMFYSA-N 451.983 6.617 0 40 JKAB Cc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)c1 9969232 TWIDDOVZGPWSPG-UHFFFAOYSA-N 477.615 5.656 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccccc23)c(C)c1 9969497 YSZAHOISWYJYPN-UHFFFAOYSA-N 471.586 5.594 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)nc3c2)cc1Cl 10120177 XLLCZSPEYAKTCT-UHFFFAOYSA-N 468.893 5.435 0 40 JKAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3ccc(C)cc3C)[nH]2)cc1 12112531 WIKAXHJPGKPGDA-UHFFFAOYSA-N 491.638 5.566 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(OC)c2OC)cc1 12195876 MKFCAWGPHXGIPY-ATIYNZHBSA-N 464.949 5.998 0 40 JKAB COCCOc1cc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2C)c(Cl)cc1Cl 12338639 DIWPKIOZNVYCNP-UHFFFAOYSA-N 469.756 5.122 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)Cc1ccsc1)c1ccc(F)c(Cl)c1 12483247 CKUXVQUJXSTSBX-VWLOTQADSA-N 485.024 6.307 0 40 JKAB Cc1c(C(=O)OCC(=O)N2CCCCC2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 12555755 RNKBCUJKOBPDFF-UHFFFAOYSA-N 468.522 5.521 0 40 JKAB Brc1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN23)c1 12561666 QZNUGRAWIXIIRZ-YKSBVNFPSA-N 463.331 5.463 0 40 JKAB Cc1ccc([C@H](C(=O)NCc2cccs2)N(C(=O)c2cccs2)c2ccc(F)cc2)cc1 12635778 ZILWSPYZRZIMFL-HSZRJFAPSA-N 464.587 5.962 0 40 JKAB COc1ccc(N(C(C)=O)c2nc(/C=C(\CC(=O)O)c3nc4ccccc4s3)cs2)cc1 12979191 XDUOJWHFQLWEGF-RVDMUPIBSA-N 465.556 5.461 0 40 JKAB COCc1c(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)oc2ccccc12 13102863 BFYLUTIQNNZJNZ-AREMUKBSSA-N 457.526 5.384 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nnc(C4CCCCC4)o3)[C@H](c3ccco3)C2)cc1 13117881 SRGNUELKMRMUNZ-FQEVSTJZSA-N 466.563 5.189 0 40 JKAB Cc1ccccc1C1[C@H]2C(Cl)(Cl)[C@@]2(c2ccccc2)O[C@@]2(c3ccccc3)[C@@H]1C2(Cl)Cl 13305465 YHVRYBGHWQMKOI-LWSSLDFYSA-N 490.257 7.507 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13498424 XSBKORGXMRJRGS-RUZDIDTESA-N 490.627 5.371 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498634 QSZHHPWCPZHTDW-XMMPIXPASA-N 492.649 5.099 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1Cl 14273323 NGVDWSDHNLYWBE-NSHDSACASA-N 455.407 5.566 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 14273692 BSBUZDALVGQASK-VOGRQWBCSA-N 455.385 7.284 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cc(Br)ccc1Cl 14278036 NDRVDBTZJARQEV-UHFFFAOYSA-N 499.792 7.295 0 40 JKAB CCN(CC)c1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc1S(=O)(=O)Nc1ccccc1OC 14356484 MJQAJGZBMKPXHA-XUVXKRRUSA-N 485.650 5.107 0 40 JKAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1nc(Cl)c(Cl)c(Cl)c1Cl 15317972 LIHMVYJUMNENBR-UHFFFAOYSA-N 488.227 5.962 0 40 JKAB CCOc1ccccc1NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Sc1ccccc1 15860664 CBWLHROOYRTLNU-UHFFFAOYSA-N 491.613 6.710 0 40 JKAB O=C(c1ccccc1)[C@@H]1C(c2ccc(OCc3ccccc3)cc2)=NO[C@]12C(=O)Nc1ccccc12 16033251 RZZARDLIXKQZLO-YZNIXAGQSA-N 474.516 5.347 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccsc1-c1nc(-c2cccc(Br)c2)no1 16846416 QBKOOSFFSXRNTJ-UHFFFAOYSA-N 476.377 5.053 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)cc1 17042199 VPQSSFRHIFFVBK-UHFFFAOYSA-N 457.534 5.594 0 40 JKAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1cccc(C(F)(F)F)c1 17149909 RPOBHQUMUKBEMF-UHFFFAOYSA-N 478.467 5.238 0 40 JKAB CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2C(F)(F)F)C(C(=O)OC(C)(C)C)=C(C)N1 19597064 WLRMSZZCBIFYMC-UHFFFAOYSA-N 453.501 5.624 0 40 JKAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc(C(C)(C)C)cc1 20107902 AEZAWFGZNAISIG-GOSISDBHSA-N 477.070 5.057 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 20492531 PAZKCANJZVQFOD-GOSISDBHSA-N 491.440 5.683 0 40 JKAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)N(Cc1ccccc1)Cc1ccccc1 21104511 VZGOZSQNRCNNCQ-UHFFFAOYSA-N 493.430 5.555 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2cccc(Br)c2)cc1 22276273 KKEQGESAIJCSNL-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccc(Br)cc2)cc1 22276403 YFULCHMWXOTUCH-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(-c2ccc(F)cc2)c1-c1ccc(OC)c(OC)c1 22570050 GUSMZSOJUXJNFR-UHFFFAOYSA-N 462.521 5.942 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1 22708507 NQCVYMHWDSCQNW-UHFFFAOYSA-N 472.618 5.010 0 40 JKAB COc1cccc(-c2nn(Cc3ccc(Cl)cc3Cl)c(-c3cccc(OC)c3)c2Cl)c1 22709887 PVHSHEZIENNSAW-UHFFFAOYSA-N 473.787 7.243 0 40 JKAB FC(F)Oc1ccc(-c2cc(-c3ccc(OC(F)F)cc3)n(-c3ccc(Cl)cc3Cl)n2)cc1 22757628 GWCPRQDKNGLAAA-UHFFFAOYSA-N 497.275 7.716 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2c1CCN(Cc1ccccc1)C2 23153890 OZUJZRUVCWZKCZ-UHFFFAOYSA-N 474.626 5.614 0 40 JKAB O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccccc1SC[C@H]1CCCO1 24134667 WEMDEQCQVQTZBH-HXUWFJFHSA-N 460.624 6.411 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)nnc1-c1ccco1 24864892 QODLBFZDKSNRIR-UHFFFAOYSA-N 454.939 5.735 0 40 JKAB CCCCC1=N[C@H]2Sc3c(SCc4ccc5ccccc5c4)ncnc3[C@H]2C2=C1CCC2 26464454 UFKYEFXUJBDSQO-BVAGGSTKSA-N 457.668 7.563 0 40 JKAB CCCN1CN2C(Nc3ccc(C)cc3)=N[C@H](c3ccccc3)N=C2N(c2ccc(C)cc2)C1 30874467 DHSCFCZMVAUTFD-SANMLTNESA-N 452.606 5.589 0 40 JKAB COc1ccccc1N(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccccc1C(F)(F)F 32957838 UNLLYWYKOJPAHN-UHFFFAOYSA-N 492.519 5.165 0 40 JKAB Cc1ccc(C)c(CSc2nc3cc(C(=O)NC4CCCC4)ccc3c(=O)n2C[C@H]2CCCO2)c1 33269226 CPAUTYSERDNNQQ-HSZRJFAPSA-N 491.657 5.157 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)N2CCCC[C@@H]2C)cc1Cl 33466657 TXNXAEDKXPOQHA-CCNLRRDASA-N 490.050 5.288 0 40 JKAB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1cccc(Cl)c1Cl 33652181 YCECZGQJHQLSNI-OKCVXOCRSA-N 487.390 6.660 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 33688753 HXYQOQWNORDOMZ-AQWTWLKTSA-N 482.967 5.211 0 40 JKAB O=C(OCc1cccc(Cl)c1)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CC2 33870783 OOYBHOQLFGIMHL-RGEXLXHISA-N 460.360 7.385 0 40 JKAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S 35039831 PAAUIOIJQMBKDR-QJISPJEISA-N 480.405 5.554 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)cc1 35352168 GFVALXUGKSJUAZ-VWLOTQADSA-N 491.613 5.397 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4C[C@@H](C)[C@](Br)(C(C)=O)[C@@]4(C)CC[C@H]32)C1 35361086 UZRDIAJZUXAVEP-CGZSKOCDSA-N 453.461 5.930 0 40 JKAB biogenic Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2C)cc1 38755316 AJOBJCQBAMWNPD-NDEPHWFRSA-N 484.621 5.932 0 40 JKAB CCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2C(F)(F)F)cc1OC 40145436 FJZHBXIXMQAWRH-QPJJXVBHSA-N 498.929 5.645 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 44900161 GNBZZYVNFIMLDB-XMMPIXPASA-N 495.000 6.090 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)S/C2=C\c2ccc(OC)c(OC)c2)cc1 54201171 NZMDLVPLMPEWNY-IPLHSMHLSA-N 499.592 6.170 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NCc1ccc(-c2nc3ncccc3o2)cc1 57333623 UIIPGXBRWHAOGO-WYMLVPIESA-N 455.901 6.133 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)c1ccccc1 57487756 UHWUFPXLLVAJPU-UHFFFAOYSA-N 455.992 5.246 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(F)ccc2C)nc2c(-c3ccccc3)c[nH]c2c1=O 57522992 VHACTKDBQNKUSU-UHFFFAOYSA-N 464.566 5.370 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1 67689382 GGEQJSLCOGCQRQ-UHFFFAOYSA-N 484.408 5.791 0 40 JKAB CCCN(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72214716 UEBQDVGCXUIPRD-QFIPXVFZSA-N 473.639 5.457 0 40 JKAB Cc1c(Br)c(N)c(Br)c2nc(Cc3ccc(Br)cc3)oc12 73639362 KMXRMTVMHMPLCM-UHFFFAOYSA-N 474.978 5.597 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cccc(OCc3cccnc3)c2)S1 96118159 RLKLKLNZHNLLGT-UGKGYDQZSA-N 464.591 5.167 0 40 JKAB Cc1c(-c2nnc3sc(-c4ccc(I)cc4)nn23)oc2ccccc12 96194136 VZOSQPBUGVHOQD-UHFFFAOYSA-N 458.284 5.179 0 40 JKAB Cc1ccc(NC(=O)c2nc[nH]c2/N=c2\scc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 101388427 XBQUBGWHVWWAPW-ZXPTYKNPSA-N 486.000 6.375 0 40 JKAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 102253952 QVNUUWHYFXYWLC-KKUMJFAQSA-N 497.842 5.668 0 40 JKAB COc1cccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccc(F)cc4)C3=C(O)C2)c1 104152962 RKQBKZVWTWGOSH-MMTVBGGISA-N 456.517 6.404 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 106521086 HZGODJXDEGJYTO-CQIJRDABSA-N 472.585 5.420 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(F)cc1 106696160 YHOFYEYKXXGKJE-QRVIBDJDSA-N 467.493 5.789 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4c(Cl)cccc4Cl)C3=O)o2)cc1 106718083 NZNPYUJOBRAZIS-ODLFYWEKSA-N 476.406 7.283 0 40 JKAB CC(C)Oc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1Br 106740068 DSVVUNXRRADYOA-NVMNQCDNSA-N 484.774 6.265 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(OC)cc2)cc(Br)c1OCc1ccc(C)cc1 107950991 OCEKOXOGVRACLS-UHFFFAOYSA-N 470.363 5.996 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cccc4ccccc34)ccc2Cl)c1 108953405 MITLPESOPFEULA-UHFFFAOYSA-N 464.974 6.163 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CN5CC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118925530 XIJABZYAHORBCS-IZPGQEACSA-N 469.754 7.255 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2)c1 138986567 MCUHCWBTSDLAKB-UHFFFAOYSA-N 480.948 5.731 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 222493001 VVWPAGKYKZWDIF-FQEVSTJZSA-N 495.845 5.122 0 40 JKAB CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C)cc2Br)o1 222895761 PJIYXIRRAWYQEN-NHCUHLMSSA-N 456.409 5.795 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222946305 CXIFMAIXIBKPLP-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(C)cc1 223145303 DUZLPJGVBMTWSO-RBUKOAKNSA-N 491.495 5.323 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223188445 YMMAFNXPRSEYGL-GOSISDBHSA-N 481.489 6.199 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1 223304551 RLCRKUDSSSBCBI-JJEOQYAHSA-N 451.617 5.286 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223313415 OBUJSSMCOXNZOX-FNZWTVRRSA-N 497.466 6.091 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1C 223447545 NJAWDBYVDFVSIK-AZUAARDMSA-N 497.488 5.338 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1Cc1cccnc1 223470879 QPJPXOUMBNUTRI-XZOQPEGZSA-N 490.430 5.203 0 40 JKAB CCOc1ccccc1N(Cc1ccc(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1)S(C)(=O)=O 223486230 JOVYAXLKEFYMHH-QFIPXVFZSA-N 494.657 5.468 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccccn1 223554458 HCODYDDCVHLEES-GOTSBHOMSA-N 481.408 6.216 0 40 JKAB COc1cccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccc(C)cc2)c1 223573861 HEAKPQNYMXNCMH-UHFFFAOYSA-N 486.593 5.089 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1 223695201 NCAXCGDDAHHVFX-KRFWEUHSSA-N 462.615 5.740 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223794825 KCAIPCGBTLMPRW-GOSISDBHSA-N 493.500 6.011 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224035145 OEBZOCYBTJDJKP-HSZRJFAPSA-N 479.061 5.479 0 40 JKAB O=C(NCCOCc1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224121485 SBJVZJAAXRSVEZ-SANMLTNESA-N 481.017 5.061 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccc(-c2ccccc2)cc1 224224337 GYOFJZQOESYOOG-UHFFFAOYSA-N 499.610 7.461 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1cc(C)cc(C)c1C 224609922 LUGJXRVUMCPNCV-UHFFFAOYSA-N 458.385 7.149 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1COc1cc(C)cc(C)c1C 224610396 PVJBRPXUOJSNAM-UHFFFAOYSA-N 457.492 6.861 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224641733 XQWZUBZXZYTWEZ-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccccc2)N1c1ccc(Oc2ccccc2)cc1 224644642 SRMCIVNYIZTHCJ-URLMMPGGSA-N 488.616 6.842 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224894963 SSZQUZSKFNLHOM-SANMLTNESA-N 493.047 5.500 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 224900138 LSTAIKAQZJTBMJ-KRWDZBQOSA-N 495.878 6.446 0 40 JKAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c1C 224926022 ONWVKAFKEZCDBI-YADHBBJMSA-N 469.452 5.768 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC(C)(C)Cc3ccccc3)ccc2C)cc1C 224926944 OOTIMTPHEKXIOS-UHFFFAOYSA-N 450.604 5.164 0 40 JKAB COc1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)c(OC)c1 224943715 BGOFGOQGHCVZQK-UHFFFAOYSA-N 479.330 6.041 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 225064434 DTFUWAUWEMEYHY-SANMLTNESA-N 497.466 6.091 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 225068985 JLMHRVYIQHXQQE-SANMLTNESA-N 482.690 5.493 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 225069021 JLMHRVYIQHXQQE-AREMUKBSSA-N 482.690 5.493 0 40 JKAB CCn1c(=O)sc2cc(NC(=O)COc3ccc(C(C)(C)C)cc3Br)ccc21 225101693 PXXRJXLIDHSZBF-UHFFFAOYSA-N 463.397 5.160 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)cc2)cc1 225144000 LKVIWJXZKULRIB-UHFFFAOYSA-N 495.626 5.030 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)cc1 225171222 IWAPVABFEZTCNX-OAQYLSRUSA-N 452.614 5.748 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 225213793 LMPBNYODJZJIMS-IAGOWNOFSA-N 495.458 5.153 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)N[C@H](C)CC)cc1 225339366 MCMMYRGYMSAJSX-QZTJIDSGSA-N 463.449 5.820 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 225397497 SLQDCISSAIPHNE-MHZLTWQESA-N 493.047 5.584 0 40 JKAB CSc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3CCc3ccccc3)n2)cc1 225530362 PDIQJYZATKVTAO-UHFFFAOYSA-N 486.622 5.703 0 40 JKAB Cc1ccc(C)c(CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2-c2ccccc2C)c1 225542458 JJSSMRPKIYTUQI-UHFFFAOYSA-N 451.595 6.598 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1 225695892 HTPUKPRFPFBVGJ-UIOOFZCWSA-N 473.646 5.308 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4cccc(Cl)c4Cl)ccc32)cc1 225846925 CESCCBMQMNTMDV-UHFFFAOYSA-N 461.370 5.306 0 40 JKAB C[C@@H](NC(=S)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1)c1ccccc1 225961870 KYAGTIVOYKADDX-GOSISDBHSA-N 499.669 5.028 0 40 JKAB O=C([C@@H]1CCCO1)N1N=C(c2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)C[C@@H]1c1ccco1 226782416 LIZXEWPLYILQCO-GGAORHGYSA-N 487.943 5.298 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCCC[C@@H]3c3ncc(Cc4ccccc4OC)o3)[nH]n2)c1 257213410 CHMDDIFWYJLWCC-XMMPIXPASA-N 472.545 5.040 0 40 JKAB COCCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@H]2[C@@H](NCc3ccccc3F)CCC[C@H]21 257266299 MCISXEVTNBKBJZ-JARJBNJMSA-N 459.005 5.159 0 40 JKAB O=C(O)COc1ccc(Br)cc1-c1cc(-c2cccc(F)c2)n(CCc2ccccc2)n1 257293912 QRRKCHDURWWZGO-UHFFFAOYSA-N 495.348 5.825 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](OC(=O)c2ccccc2)C[C@@H]1CC3 257350540 YGRUIHLNVGMTQY-QHPIRKTESA-N 490.772 9.398 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1Cl 408544565 HRDWWQFSLLOANB-UHFFFAOYSA-N 487.065 5.521 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2Oc2ccccc2)cc(I)c1OC 408554344 DJOZMQLNJKDMAD-UHFFFAOYSA-N 489.309 5.743 0 40 JKAB Cc1c(Cl)cccc1NCc1ccc(OCC(=O)Nc2ccccc2F)c(Br)c1 408557814 QDGGRZKYYXRWEM-UHFFFAOYSA-N 477.761 6.180 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccccc1 408559995 XOQHVJMDRQDHDE-VWLOTQADSA-N 482.989 5.535 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@H](C)CCc2ccccc2)cc1NC(=O)c1cccc(Cl)c1 408585056 BIHNHUBFQCCKRK-GOSISDBHSA-N 487.021 5.291 0 40 JKAB Clc1ccc(NCc2cc(Cl)ccc2OCc2ccc(Br)cc2)c(Cl)c1 408607230 KAKUXQGAVXPTIB-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB Cc1cc(Br)ccc1NCc1c(OCc2ccccc2F)ccc2ccccc12 408611643 QMIAOFPRKZVBHR-UHFFFAOYSA-N 450.351 7.241 0 40 JKAB COc1ccc(N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c(OC)c1 408628566 YWLPMQBFRJWXOF-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2cc(C)cc(C)c2)cc1 408630600 VNASWQYVMYENLT-UHFFFAOYSA-N 466.603 5.233 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)Nc1ccccc1Cl 408673061 YGGBINGPYTUWEZ-UHFFFAOYSA-N 495.760 6.113 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408696709 BJJJEOOFOIZCCK-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3c(C)cccc3C)nn2-c2ccc(Cl)c(Cl)c2)cc1 408699643 YIRMHOKTMFXSET-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)c1 408705678 LFDHGAXEZODTLJ-UHFFFAOYSA-N 499.032 5.373 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S1 408810335 PGWPJHXSWVKQJB-UHFFFAOYSA-N 480.780 6.678 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1C 409027838 FQESVZNRANTWCA-UHFFFAOYSA-N 466.647 5.176 0 40 JKAB CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)N(C)C1=S 409033069 KLAPJQIPFLCWTH-PXNMLYILSA-N 486.218 5.365 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)cc1C 409101784 XXFSBUZLLRAHGB-UHFFFAOYSA-N 496.558 6.225 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 409114729 PYODKERDGJTZKZ-UHFFFAOYSA-N 454.567 5.093 0 40 JKAB Cc1ccc(NCc2cc(Br)ccc2OCc2ccc(Br)cc2)cc1Cl 409121692 ZGOKLYMQUVQTNH-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(F)c1 409146615 UJPBSNHDONINNG-QHCPKHFHSA-N 485.964 6.268 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 409157786 VWRBHEHOEVDBQZ-VCRXTVNUSA-N 489.391 5.301 0 40 JKAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)N(C2CCCCC2)C2CCCCC2)c1=S 409159714 WMXWMQUUBQLTKH-UHFFFAOYSA-N 497.709 5.166 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C)cc1 409160371 HIEDOOLLEPZPRK-XMMPIXPASA-N 465.546 5.528 0 40 JKAB COCCCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C1=O 409229625 SAEFBHLRZNLHOF-HYARGMPZSA-N 499.430 5.833 0 40 JKAB O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 409237875 KDRYZFVHDZUAKT-BUVRLJJBSA-N 498.922 5.868 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C(=O)N1Cc1ccccc1 409239048 FUQDRHSIWHBHMX-FYJGNVAPSA-N 481.321 5.260 0 40 JKAB C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409336368 NWTBILQQTCMVPG-HAMILOMTSA-N 492.663 6.430 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccccc3Br)cc2)cc1 409342648 GYDIRWOUORGNRH-UHFFFAOYSA-N 473.392 5.130 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2c(C)cc(C)cc2C)c1 409379542 XOALDDUODUQBEQ-RUZDIDTESA-N 491.613 5.397 0 40 JKAB CC(C)CCC[C@]1(C)Oc2ccc(C(=O)N[C@H](C(=O)O)c3ccccc3)cc2[C@@H]2O[C@H](C)CC[C@H]21 585263270 TVHJGPLFIIHFSK-NPVYDSQFSA-N 479.617 6.076 0 40 JKAB O=C(C1CCCCC1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570408 DHLIHEPDVPQGHL-UHFFFAOYSA-N 489.704 5.878 0 40 JKAB C/C(=C\CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@]45OC[C@]3(C(=O)C[C@]12C)[C@H]4CC[C@H](O)[C@@H]5C)C(=O)O 1565750571 BGEBMNJNYRCNCU-HVOTVPGCSA-N 472.666 5.401 0 40 JKAB COc1ccc(-c2nc(CSc3nc4cc(F)c(F)cc4c(=O)n3C3CC3)c(C)o2)cc1 2087187293 TXKPRROWXCLGAU-UHFFFAOYSA-N 455.486 5.274 0 40 JKAB O=C(Nc1ccc(I)cc1)[C@H]1CC2c3ccccc3C1c1ccccc12 866613 JRTFVWVCXNBYPM-ORFBVSJDSA-N 451.307 5.527 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)NCc2ccccc2)cc1 884197 DCAKAGZLRHGXLG-UHFFFAOYSA-N 471.626 5.230 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)N[C@H](C)c3ccccc3)cc2c1 884759 VLDPCZMWFAYBDB-GOSISDBHSA-N 477.655 5.626 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2)cc1 890607 SXWLNSMIBPCJOV-UHFFFAOYSA-N 488.318 6.209 0 40 JKAB C[C@H](Sc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)Nc1ccccc1 917459 AGJYBEZNERQBGS-KRWDZBQOSA-N 463.994 5.652 0 40 JKAB O=C(CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccccc1Cl 997575 KUPBQCOJDKTQGV-UHFFFAOYSA-N 484.412 5.917 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N[C@H](C)c4ccccc4)c(Cl)c3N2)cc1 999402 YCBPAYVZVHKZLK-JLSDUUJJSA-N 462.903 5.996 0 40 JKAB CC(=O)Nc1cccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C(C)(C)C)C4)c1 1223142 NBBGATPDONQPDA-OAHLLOKOSA-N 468.648 5.532 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)c1cccs1 1333536 RTCRMVSMEXVTBN-QFIPXVFZSA-N 456.995 5.827 0 40 JKAB CC(C)(C)c1ccc(O)c(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)ccc3O)c2O)c1 1624071 CZXDXDAKWOMNKB-UHFFFAOYSA-N 474.685 7.878 0 40 JKAB CCOc1ccc(-c2c(C)sc(NC(=O)COc3cc(C)cc(C)c3)c2C(=O)OC)cc1 1979658 VXJWWLCXNRJGPI-UHFFFAOYSA-N 453.560 5.543 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2062912 DPFORXWGJDXJFU-UHFFFAOYSA-N 499.564 6.985 0 40 JKAB Cc1ccc(-c2nnc(SCc3ccc(C(C)(C)C)cc3)n2-c2cccc3ccccc23)cc1 2074078 UZHRPMYZRGILDH-UHFFFAOYSA-N 463.650 7.986 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1C1CCCCCC1 2113184 RBIIZUXXNJWHCI-OZXSUGGESA-N 461.993 5.229 0 40 JKAB biogenic CCCCOC(=O)c1ccc(N2COc3c(cc4c(-c5ccc(OC)cc5)cc(=O)oc4c3C)C2)cc1 2122002 VUWYBOJCHOOQNC-UHFFFAOYSA-N 499.563 6.090 0 40 JKAB biogenic CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 2267010 ZZDLYHAJRSUTBZ-NRFANRHFSA-N 471.937 5.568 0 40 JKAB CN(C)c1ccc([P@](=O)(OC2CCCCC2)[C@@H](O)c2ccc(Br)cc2)cc1 2371632 QYRUKALMYIMHOV-ZBLYBZFDSA-N 452.329 5.459 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(Br)cc1 2398635 CVDMNDUMVVMPNK-UHFFFAOYSA-N 488.798 5.271 0 40 JKAB CSc1nc(SCc2ccc(F)cc2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 2422496 FYPSKHHJSUATDB-UHFFFAOYSA-N 499.702 7.368 0 40 JKAB CSc1nc(SCC(=O)Nc2nccs2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2425280 ZOVPRHZNAPLOGF-UHFFFAOYSA-N 487.701 5.761 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2430621 NWWVWFSVAAHDPP-HSZRJFAPSA-N 486.524 6.080 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cc(C)cc4C)n2)Cc2cccc(C)c2O3)cc1 2691177 KXNZJRWQHTXHIW-UHFFFAOYSA-N 495.648 7.113 0 40 JKAB Cc1ccc(C)c(N2CCN(c3c(S(=O)(=O)c4ccccc4)cnc4ccccc34)CC2)c1 2694047 HYINZEZTANFYNV-UHFFFAOYSA-N 457.599 5.011 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)c(C)c1 2720860 BMXDWMYHBXIGHM-UHFFFAOYSA-N 472.545 5.354 0 40 JKAB CCC[C@@H]1CCc2c(sc(NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)c2C(N)=O)C1 2740229 CTBMPBHROFWDKC-GFCCVEGCSA-N 492.428 6.275 0 40 JKAB O=C(Nc1ccccc1)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 3168252 TXMJLHQBWNFKLR-CYBMUJFWSA-N 496.645 5.254 0 40 JKAB Cc1ccc(Nc2nnc(S[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)s2)cc1 3375768 PEEFSQXBLAHNLD-HSZRJFAPSA-N 456.596 6.788 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)N(CCc1ccccc1)Cc1ccccc1 3430492 VKXZJWGDVOVAAK-VHEBQXMUSA-N 489.644 6.886 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2cccc(O)c2)N1Cc1ccc(F)cc1 3656234 PITVVFQSSBAOAY-OAQYLSRUSA-N 480.289 5.146 0 40 JKAB CC(C)(C)c1ccc(Cn2c(/C=C(/OC(=O)c3ccccc3)c3ccccc3)nc3ccccc32)cc1 4418691 IKMFAGSODDSAGW-JBASAIQMSA-N 486.615 7.737 0 40 JKAB CCOC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)OCC)c3ccccc3[C@H]2c2c(Br)cccc21 5742956 XGZIXEADWJOTIM-MGNXDGSBSA-N 489.362 6.433 0 40 JKAB O=S(=O)(Nc1ccc2c(c1)oc1ccccc12)c1ccc(Oc2ccc(Br)cc2)cc1 8425132 SEPQEKKAPDCXGQ-UHFFFAOYSA-N 494.366 6.942 0 40 JKAB CCc1ccc(OCCn2c([C@H]3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)cc1 8587014 TZUJYWAFPMNJBH-QFIPXVFZSA-N 457.549 5.333 0 40 JKAB COc1cc([C@@H]2NC(=O)c3c(sc(C)c3C)N2)ccc1OC(=O)c1ccc(Cl)cc1Cl 8721968 QJBRLLBIMVIYNK-LJQANCHMSA-N 477.369 5.754 0 40 JKAB Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)[C@@H](C)Oc3ccc(C(C)(C)C)cc3)cs2)c1 8726380 CNDJSZDFDHOIJP-LJQANCHMSA-N 480.630 5.749 0 40 JKAB Cc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)CC1=O 8755454 WMCIMHGMVMDTEC-NRFANRHFSA-N 474.004 6.378 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1F)c1ccc(Cl)cc1 8810054 DYOSDMDAAFJAIC-UHFFFAOYSA-N 454.910 5.685 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1F)c1ccc(F)cc1 8810853 LTJSQKPALULIJF-UHFFFAOYSA-N 456.392 5.037 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc(-c2cc3ccccc3oc2=O)c1 8832049 AUOHKHSVVUEQHQ-UHFFFAOYSA-N 458.926 6.489 0 40 JKAB CCn1c(C[S@](=O)Cc2ccc(Cl)cc2Cl)nnc1SCc1c(F)cccc1Cl 8855287 IKLFAOXLTNSFAJ-LJAQVGFWSA-N 492.856 6.139 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2Cc2ccc(Br)cc2)CC1=O 8871361 CJEFELQWRHGMLR-GOSISDBHSA-N 476.374 5.376 0 40 JKAB COc1ccccc1[C@@H]1[C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)CCC(=O)N1c1ccc(C)cc1 8900251 QWKKXPRKDHCYOZ-RPLLCQBOSA-N 471.557 5.085 0 40 JKAB CC(=O)c1c(C)cc(C)c(CSc2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1C 8993772 TZXPLIXLXLIALV-UHFFFAOYSA-N 480.442 6.517 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2[C@@H](C)C(=O)NCc2ccccc2)cc1 9095141 NVPDDGFWKUHQDQ-WKRVVKTRSA-N 499.614 6.393 0 40 JKAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C(C)C)cc4)cs3)cc2)n1 9113595 FPTFXAIGPHUIBV-UHFFFAOYSA-N 479.631 5.885 0 40 JKAB Cc1ccc(-c2nc3c(c(SCc4ccc(F)cc4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116363 QPBMZFLNXKSGRK-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(Cl)c1)N(c1nnc(CC(C)C)s1)C3=O 9158086 DZLBWQOYURSELI-OAQYLSRUSA-N 479.989 5.863 0 40 JKAB Cc1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]5[C@]6(C)CCC[C@@](C)(C(=O)O)[C@@H]6CC[C@]5(C=C4C(C)C)[C@@H]3C2=O)c1 9234468 MRRXYEYSIFOGFP-MTSZRRTJSA-N 489.656 6.010 0 40 JKAB O=C(Nc1cc(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)ccc1Cl)c1cccs1 9349154 PCUOLPCCDVBHOZ-MRXNPFEDSA-N 498.029 6.089 0 40 JKAB CCn1cc(S(=O)(=O)c2ccc(C)cc2C)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@@H](C)C3)cc21 9435411 OZNIYVRDVFUKHY-HDICACEKSA-N 470.610 5.092 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3Br)o2)c(C)n1Cc1ccco1 9561880 JAGNIECKBUEFJD-UHFFFAOYSA-N 472.364 5.534 0 40 JKAB Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2cccc(Cl)c2C)nn1 9578113 WENSTJVTAOLSPW-UHFFFAOYSA-N 473.048 6.330 0 40 JKAB O=C(Nc1ccccc1C(=O)Nc1ccc(F)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)o1 9614349 WYDFTKHFGYJMJU-UHFFFAOYSA-N 458.533 6.391 0 40 JKAB O=C(Nc1ccccc1)N1CCC[C@@H](C(=O)N(CCc2cccs2)Cc2cccs2)C1 9664386 JWIFOABTRZRMIB-LJQANCHMSA-N 453.633 5.325 0 40 JKAB Cc1nc(CSc2nnc(-c3cc(-c4ccc(Cl)cc4)nc4ccccc34)o2)cs1 9666287 OSKQNJVZWOEKQP-UHFFFAOYSA-N 450.976 6.662 0 40 JKAB Cc1ccc(-c2nnc([C@H](C)Sc3nnc(COc4ccccc4Cl)n3C3CC3)o2)cc1 9683695 IJOLBSUASMQDBD-HNNXBMFYSA-N 467.982 6.057 0 40 JKAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccs2)cc1 9933999 YQKPTXBCCMJIQA-JOCHJYFZSA-N 481.549 5.042 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)N(C)[C@@H](C)c2ccc(F)cc2)nnc1-c1ccncc1 9968372 KZOPJLKUOZBQNB-KRWDZBQOSA-N 496.011 5.742 0 40 JKAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 10010437 GSICESSCXHGJGA-UHFFFAOYSA-N 482.820 5.782 0 40 JKAB O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc2c(c1)CCCC2 10059194 DLVKMNCFCFCHQN-MUUNZHRXSA-N 459.973 5.269 0 40 JKAB COc1cc(C(=O)NC[C@@H](C)c2nc3ccccc3n2C(F)F)ccc1OCc1ccccc1 10639086 TUPOZMFDYJSQDS-QGZVFWFLSA-N 465.500 5.553 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)c(C)c1 11369953 AWHILQZKSFIOJX-QGZVFWFLSA-N 478.549 5.244 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 12192599 MJSBKTGUIXMZQS-VPUSJEBWSA-N 462.977 6.770 0 40 JKAB Cc1ccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 12193537 ZDKKUUHBMUXPHQ-GGAORHGYSA-N 498.218 6.762 0 40 JKAB COc1cccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)c1 12273977 ISAKAUOOFNPXNB-UHFFFAOYSA-N 459.893 5.298 0 40 JKAB c1ccc(COc2ccc([C@H]3Oc4ccccc4[C@H]4CC(c5cccc6ccccc56)=NN43)cc2)cc1 12276121 RDICATYNFRBIGR-ZQWAWDFXSA-N 482.583 7.661 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1Cc1ccccc1 12494119 QLCHUJZBIFVMKY-UHFFFAOYSA-N 479.005 5.695 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 12555110 FNMTXUAFPUMEGQ-UFHPHHKVSA-N 456.542 5.879 0 40 JKAB O=C(NC1CC1)c1cc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccc12 12568350 FIODBCPOOPLATR-UHFFFAOYSA-N 498.577 5.317 0 40 JKAB Cc1ccc([C@@H](C(=O)NCc2cccs2)N(C(=O)c2cccs2)c2ccccc2C)cc1 12635436 HWEQZBFDCJLMEP-DEOSSOPVSA-N 460.624 6.131 0 40 JKAB CCOc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCCN1CC 12635667 BHNGUYDXUPDCOT-HSZRJFAPSA-N 492.689 5.227 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccnn1Cc1cc(Br)cs1 12874372 RINDCTFQDKKIBA-UHFFFAOYSA-N 454.777 5.205 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1ccccc1C(C)(C)C 13061824 PYJXJMDOQBLKPT-UHFFFAOYSA-N 482.580 6.416 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 13100817 VRPLVEYLQRMRDY-DEOSSOPVSA-N 468.475 5.484 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cccc(Oc4ccccc4)c3)c2n1 13148742 AZCRCXQUXHXQOW-UHFFFAOYSA-N 453.325 6.660 0 40 JKAB Cc1ccc(NC(=O)CN(CCc2ccc(Cl)cc2Cl)CC(=O)Nc2ccc(C)cc2)cc1 13149375 GLGDVDAVCIBKGZ-UHFFFAOYSA-N 484.427 5.732 0 40 JKAB Cc1sc(NC(=O)CN2CCCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)CC(C)(C)C 13565776 MZHNJHJAOQPHKL-UHFFFAOYSA-N 468.667 5.258 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCCCC1)C(c1ccccc1)c1ccccc1 13576342 LLWUDBNXMGYPDJ-GDLZYMKVSA-N 493.651 5.866 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4ccc(C(C)C)cc4)cc3c2)S(C)(=O)=O)cc1 13584172 DUJPSCGHLWMXIM-UHFFFAOYSA-N 492.666 6.552 0 40 JKAB COc1cc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc(OC)c1OC 13759504 NXUVBEOXAOHUOY-HFZDXXHNSA-N 464.949 5.917 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)n1C 13844318 NLGRUFBRSORXPV-UHFFFAOYSA-N 471.797 5.394 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)Oc1ccccc1Cl 13870889 ZDJGMDFKCUAPBZ-ZDUSSCGKSA-N 481.405 5.484 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(Cl)cc1Cl 14070097 GJAUSSINCHBISP-UHFFFAOYSA-N 476.216 6.309 0 40 JKAB COc1ccc([C@H](NC(=O)CN[C@@H](C)c2ccccc2Br)c2ccccc2)cc1 14138666 RICLYWOPPCNCEX-BXKMTCNYSA-N 453.380 5.014 0 40 JKAB O=C(NC1CCN(Cn2nc(-c3ccco3)n(C3CCCCC3)c2=S)CC1)c1ccccc1 14226011 WUENLMOSMKSVOV-UHFFFAOYSA-N 465.623 5.031 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1ccccc1I 14272069 SOBGTAQBBNUNPH-UHFFFAOYSA-N 470.335 6.129 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)cc3)nc2c1 14277937 GJCVNMULPNJSKL-DHZHZOJOSA-N 489.358 8.022 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 14412314 OVEBTZIQIMXWCQ-UHFFFAOYSA-N 464.631 5.865 0 40 JKAB CC(=O)c1ccc(-c2ccc(C(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)o2)cc1 14706400 JMSKAMQEOYSUJC-UHFFFAOYSA-N 470.472 6.468 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1OC 15224685 AFAJSZSLEGCXRS-YKSBVNFPSA-N 499.792 6.362 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)nc2-c2ccccc2)cc1 15303534 VEDPXSVDRUYCBY-UHFFFAOYSA-N 478.577 6.098 0 40 JKAB Cc1ccc(S[C@H]2CSc3nc(=O)c4c(C)c(C)sc4n3[C@H]2c2ccccc2)cc1 16807331 UYCLCWNHDPIKGH-FPOVZHCZSA-N 450.654 6.239 0 40 JKAB COc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(OC)cc4)C3)nc3ccccc32)cc1 16902509 MNNDQKLZBCMSAU-HXUWFJFHSA-N 471.557 5.043 0 40 JKAB Cc1ccc2c(c1)[nH]c(=S)n2/C=C(\c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1 16958428 QIDIVFYDKLJRMW-LPYMAVHISA-N 489.449 6.885 0 40 JKAB Cc1cc(NC(=O)Cc2csc(NC(=O)c3ccc(Cl)cc3)n2)ccc1Br 17011082 SNQJJJPXDYKIRA-UHFFFAOYSA-N 464.772 5.301 0 40 JKAB CCn1c(CCCc2ccc(OC)c(C)c2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 18201281 QPMWZBGXJDKOGQ-UHFFFAOYSA-N 492.567 5.540 0 40 JKAB CC(C)c1ccccc1-n1c(SCc2nc(N)c3ccccc3n2)nc2ccccc2c1=O 18273343 MHZQUTOPUHGPFM-UHFFFAOYSA-N 453.571 5.327 0 40 JKAB CCCCOc1ccc(-c2ccc(C(=O)N[C@H](N3CCOCC3)C(Cl)(Cl)Cl)cc2)cc1 19228880 NSYQIVDSNMWLCK-JOCHJYFZSA-N 485.839 5.291 0 40 JKAB Brc1ccc2[nH]c3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncnc3c2c1 20023708 QLFAWWOCTIASNW-UHFFFAOYSA-N 498.428 5.785 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)c(Cl)c2)cc1 20035159 WLZCMQOSEXKNFB-UHFFFAOYSA-N 491.012 5.969 0 40 JKAB COc1c(C(=O)Nc2cc(-c3ccc(CO)o3)ccc2C)cc2ccccc2c1Br 20139265 JTZGUZFTEYERGP-UHFFFAOYSA-N 466.331 5.924 0 40 JKAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 20139814 QEQKMOQAXUVYLV-UHFFFAOYSA-N 450.672 5.322 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 20233656 LJLQXXPORKROOL-UHFFFAOYSA-N 483.033 5.017 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1 22274146 GUFSZFBEGAKMRM-UHFFFAOYSA-N 458.583 5.797 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc2ccccc2c1 22278355 KLZFRIQEEBVSCG-UHFFFAOYSA-N 485.392 5.981 0 40 JKAB CC(=O)c1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1 22341403 XGOABAJSOJBFNM-UHFFFAOYSA-N 451.573 5.247 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22430736 NGTCTRKPGZIUKJ-QFIPXVFZSA-N 494.657 5.590 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(Cl)c4)cc3n2)cc1 22751398 DYRMVPPAPBUTNH-UHFFFAOYSA-N 493.036 5.355 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)N(C[C@H]1CCCO1)c1nc2ccc(Cl)cc2s1 22889399 BZYDJTRCVOOTHD-JOCHJYFZSA-N 477.029 6.684 0 40 JKAB CCCCC1=N[C@H]2Sc3c(SCc4ccc5ccccc5c4)ncnc3[C@@H]2C2=C1CCC2 26464441 UFKYEFXUJBDSQO-OZXSUGGESA-N 457.668 7.563 0 40 JKAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3CCCCCOc3ccccc3)CC2=O)c1 27789062 BYOWXPHNLBLVGR-QHCPKHFHSA-N 453.586 6.115 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3cccc(Cl)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209294 RGPMKYBDSMISST-UHFFFAOYSA-N 499.057 6.721 0 40 JKAB CC(C)(C)c1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N2CCCC2)cc1 28290106 NMIZCIATVUFDBW-NRFANRHFSA-N 497.433 5.420 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cccc(CN4CCCC4=O)c3)c3cnn(C(C)C)c3n2)s1 30127826 LEUOMVPGWMDIIB-UHFFFAOYSA-N 473.602 5.424 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114457 DTYOSDXZFNXZSR-UHFFFAOYSA-N 497.020 5.205 0 40 JKAB Cc1ccc(C)c(Sc2cc(N3CCC(C(=O)NCc4cc(F)cc(F)c4)CC3)ncn2)c1 33312061 YLYCHZDMRACANV-UHFFFAOYSA-N 468.573 5.056 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1O[C@H](C)CC 33661160 JKILWFJWKWUGRJ-OTGIAGGSSA-N 493.965 5.532 0 40 JKAB O=C(COc1cccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)C(=O)N=C2O)c1)Nc1ccc(F)cc1 33782055 AMJRGVURTFGLSB-BKUYFWCQSA-N 493.878 5.003 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1NC(=O)c1ccccc1F 33785035 FZWSTDRCJOAHOI-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB CCOc1cc(C(=O)Nc2cc(Cl)ccc2Cl)cc(Cl)c1OCc1ccc(C)cc1 33792937 BLYSMAJPTNBXOG-UHFFFAOYSA-N 464.776 7.185 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(F)c1)C(c1ccc(Cl)cc1)=N2 35372736 HDRITOXRSPZYGK-UHFFFAOYSA-N 476.980 5.003 0 40 JKAB Fc1ccc(CN(Cc2ccc(OCc3ccccc3)cc2)Cc2nc(C(F)(F)F)c[nH]2)cc1 35572468 LSGIKALAEWJAFI-UHFFFAOYSA-N 469.482 6.349 0 40 JKAB COc1cc(/C=C2/SC(Nc3cccc(C)c3C)=NC2=O)ccc1OCc1ccccc1Cl 35645471 HQXVWZABHGMSOH-ZVHZXABRSA-N 479.001 6.627 0 40 JKAB O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C/c1ccc(Cl)cc1Cl 35647471 SEEUPOPHKPFCOH-LHHJGKSTSA-N 451.684 6.557 0 40 JKAB COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)c(OC)c1 35851801 IGKNYERIRUINBP-DOUMQJFESA-N 474.601 5.164 0 40 JKAB Cc1cccc(CN2CCC(C(=O)NCCSCc3c(Cl)cccc3Cl)CC2)c1 39772924 IIIKGNMWDZGGBS-UHFFFAOYSA-N 451.463 5.563 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(NC(=O)[C@@H](C)n3nc(C)cc3C)c(Cl)c2)c1 48312068 FVWIFIQVSZGACN-LJQANCHMSA-N 483.012 5.802 0 40 JKAB Cc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccccc4F)cc3)cn2)c(Cl)c1 49422012 UYCSGHBQFCVFLR-UHFFFAOYSA-N 462.912 5.537 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)c1 57316361 LDHOGEVYWLUPRW-UHFFFAOYSA-N 487.419 5.693 0 40 JKAB COc1cc2c(cc1OC)CN(Cc1cc3sccc3n1Cc1cccc3ccccc13)CC2 57719694 QBRNVKKITLISMF-UHFFFAOYSA-N 468.622 6.480 0 40 JKAB O=S(=O)(CCCc1nc(-c2cccc(C(F)(F)F)c2)no1)Cc1ccc(F)cc1Cl 58027425 FJOKTQIRDXBVNT-UHFFFAOYSA-N 462.852 5.096 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(=O)c1ccccc1Cl 59195040 GOHAMPBEKAQFFP-ODLFYWEKSA-N 468.292 5.566 0 40 JKAB Cc1ccccc1-n1nc(-c2nc(-c3cccc(Br)c3)no2)c2ccccc2c1=O 64950202 WMYSNHDRUTTYCR-UHFFFAOYSA-N 459.303 5.174 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3ccsc3c2=O)c1 67216798 FDQGRNLLVUITBG-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB Cc1ccc(-n2cc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)c3ccccc3c2=O)cc1C 67245316 OVGLMTPAWCVSBA-UHFFFAOYSA-N 477.442 6.223 0 40 JKAB Cc1ccc(Cn2cnc3sc(-c4nc(-c5ccccc5Cl)no4)c(C)c3c2=O)cc1C 67260426 MIPJVLTWBGAVHC-UHFFFAOYSA-N 462.962 5.802 0 40 JKAB CC(C)(C)OC(=O)NCCCCC(=O)c1cccnc1N(C(=O)OC(C)(C)C)C1CCCC1 72215662 IYWOUECILVTIAK-UHFFFAOYSA-N 461.603 5.643 0 40 JKAB CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(O)c(Br)c(CN(C)C)c12 72329978 UJJGNQLBXAEDDI-UHFFFAOYSA-N 477.424 5.177 0 40 JKAB C[C@@]12Oc3ccccc3[C@@H](NC(=O)N1CCc1ccccc1)[C@H]2C(=O)Nc1ccc(Cl)cc1 72333177 KDVSPSSNJDBXPH-ZEVJAHDQSA-N 461.949 5.013 0 40 JKAB COc1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c1OC 72333661 HIPDXYHXFVSSRR-RDPSFJRHSA-N 465.347 5.709 0 40 JKAB Cc1ccc([C@@H]2CC3=Nc4ccccc4N[C@H](c4cccc(Br)c4)C3=C(O)C2)cc1 100429719 JEGHOUQXXAYCGP-NIYFSFCBSA-N 459.387 7.387 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cn(C)c5ccccc45)[C@H]3C2=O)cc1 101054462 DEHFZJUHONNBRJ-PFBJBMPXSA-N 481.552 5.018 0 40 JKAB C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N1CCCCCC1 102380604 MMKJGTBEOOCNFR-ANULTFPQSA-N 486.657 5.488 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2ON1c1ccccc1 102755042 ZJLRIAFKGZDUFS-TZRRMPRUSA-N 492.362 5.834 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@H]1c1ccc(C)cc1 102858739 JMVORBDZGYLQBX-QXNWPYRLSA-N 478.636 7.863 0 40 JKAB O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2 103259569 KWEZPXOKVMNOMW-LRRHUSLNSA-N 454.979 5.273 0 40 JKAB Cc1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(F)cc3)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1 104785595 GLCYDEZTXZFSBJ-FBLLAGFSSA-N 481.980 5.587 0 40 JKAB C[C@@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SC[C@@H](O)c1ccccc1 195531588 MZFWZNQBKZTBII-VIDCAOJFSA-N 467.610 5.819 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(C)cc1 214632891 WWYNUQHCFSBBLW-MFKUBSTISA-N 459.567 6.128 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1 214637886 ALLWIODXLDJROM-PCLIKHOPSA-N 459.567 6.209 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222644675 BHTNNFFBRHKVOI-MHZLTWQESA-N 460.593 5.680 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 222798841 QAODYNKREQKQFN-JOCHJYFZSA-N 493.475 6.002 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(CC)cc1Br 223030585 FAHYMQLEPPVWLM-IBGZPJMESA-N 489.454 5.032 0 40 JKAB CC(C)CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223030720 UPXVBHQKHMDESD-AREMUKBSSA-N 493.047 5.521 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1)c1ccc2c(c1)CCCC2 223057005 WFKQJXWPCZRUEH-VWLOTQADSA-N 497.060 6.209 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)c(C)c1 223063148 IHQVJMZCDHUHHW-SJORKVTESA-N 495.845 5.122 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1Oc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223088430 GFMGAIRSLMZMQS-RUZDIDTESA-N 492.641 5.391 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(F)cccc1Cl 223269767 HLURYEAOTVWFAU-VWLOTQADSA-N 466.984 5.106 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1C 223447026 AMUWUZKHXKXKDA-SFHVURJKSA-N 497.488 5.338 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1 223460822 RZAMCRDUOLOPQT-VAVYLYDRSA-N 486.656 5.545 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 223540790 GJOBSRVVZFFSJX-FQEVSTJZSA-N 465.421 5.403 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2cccc(Cl)c2C)cc1 223604218 CTBSEAYWFBSZTP-UHFFFAOYSA-N 465.059 5.483 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 223761091 JHNGIXWYVWYWFP-UHFFFAOYSA-N 491.012 5.810 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 223835334 XUKDSOCPXQJPEJ-IZZNHLLZSA-N 490.028 6.879 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1 223988923 JDOWKUTXXOQLDT-DQEYMECFSA-N 454.555 5.477 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCCCC3)cn2)C1 224003589 DGBHJBXVYSYXQU-WOJBJXKFSA-N 471.114 6.406 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 224018728 ZCTPDPVSRHJAMD-IBGZPJMESA-N 461.071 5.522 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 224152358 IUHHOLVHJISUSB-SANMLTNESA-N 479.020 5.194 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 224208722 LMWABLJZURVDIK-MRXNPFEDSA-N 453.435 5.275 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(CC)cc1 224236302 QTIZEFVJVCGNIC-MUUNZHRXSA-N 491.075 6.001 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 224435116 LMUAARXWDAMQBZ-FQEVSTJZSA-N 471.425 5.309 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224437751 ODXZUOTZRQGQLX-LJQANCHMSA-N 476.231 5.786 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224477846 CBYFSIYVAQPQLV-SFHVURJKSA-N 492.230 5.623 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 224575754 XUMPGKQCDJJWIY-BJKOFHAPSA-N 494.542 6.077 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)c(C)c1 224647018 FROKVKOATBJUKL-UHFFFAOYSA-N 450.560 5.388 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3C(C)C)cc2)cc1 224746533 YQSSUSIYDBYYGS-SVBPBHIXSA-N 484.625 6.442 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(SC)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224803879 CYHKMKCQNJZADF-UHFFFAOYSA-N 488.606 5.165 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 224876998 DXSABFDZOCABFG-INIZCTEOSA-N 497.850 5.892 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 224903988 QUVDAUZOUGGRBI-INIZCTEOSA-N 465.396 5.541 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1Cl 224952315 TYJBQCHEAIHXKS-RPBOFIJWSA-N 493.032 5.980 0 40 JKAB CC(=O)Nc1cccc(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)c1 224956321 KCBABWLUDNIFLM-UHFFFAOYSA-N 476.330 5.982 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)cc1Cl 224964669 YGXBLJDZSLJMCP-RPWUZVMVSA-N 467.038 6.227 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1Cl 225080445 ATVMNZHTTRYNSP-IRXDYDNUSA-N 495.845 5.122 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 225148621 WAADGONHQIKJFB-VWLOTQADSA-N 471.041 5.755 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225196808 DIKHSVRMPJRQSX-ROUUACIJSA-N 465.421 5.321 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 225314073 NULPAFYCQLONHU-MHZLTWQESA-N 460.593 5.233 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1NC(C)=O 225331984 RFWMYCYAKXVOTL-LOSJGSFVSA-N 475.618 5.142 0 40 JKAB O=C(Cc1ccc(-c2csc(-c3ccncc3)n2)cc1)Nc1ccccc1Sc1ccccc1 225340411 HVRIZZBRUHJRLC-UHFFFAOYSA-N 479.630 7.205 0 40 JKAB O=C(CCc1c(Cl)cccc1Cl)NCc1nc(-c2cccc(Br)c2)no1 225364193 YPNWESSEJPYUEZ-UHFFFAOYSA-N 455.139 5.055 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 225524692 LCWUYBRDBKZXDM-VWLOTQADSA-N 481.061 5.517 0 40 JKAB CCC1(CC)C[C@H](NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc2O1 225524825 IOKKWQUIWVDUPZ-XLIONFOSSA-N 479.042 5.002 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(OC)cc1 225696353 ADOQBKMUQHFZCC-ZHRRBRCNSA-N 481.420 5.103 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 225752381 VQADTMGHXBBJGW-UZUQRXQVSA-N 495.060 5.443 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)c1cccc(OCc2ccccc2Cl)c1 225777639 WWHXGOYZQKYEGR-UHFFFAOYSA-N 451.147 6.587 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 225844995 HWLZJKOWVAVUOF-UHFFFAOYSA-N 481.788 5.651 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225972428 NDBATJDIOIFUIO-HDICACEKSA-N 491.627 5.776 0 40 JKAB COc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3Br)o2)cc1N 226765545 KLHZOTLPYDXBGF-UHFFFAOYSA-N 466.129 5.315 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3cncc4ccccc34)CC2)cc1NCc1ccncc1 257218628 DDVSYRWQOWNWSQ-QHCPKHFHSA-N 464.613 6.035 0 40 JKAB O=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]([C@H](Nc2cccc(Cl)c2)c2cccc(Cl)c2)C1 257228871 FVPTZRYYOUBDRC-UBFVSLLYSA-N 485.411 6.166 0 40 JKAB C[C@]1(Cc2ccc(F)cc2)Cc2cc(CC(=O)N(CCC(=O)O)Cc3ccc(Cl)cc3)ccc2O1 257230805 GDZVATFXZZHLNU-NDEPHWFRSA-N 495.978 5.461 0 40 JKAB CC(C)n1cnc2cc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)ccc21 257244809 IMXFCZVFMCBKFV-NRFANRHFSA-N 492.545 6.718 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccccc3Cl)ccc2O1 257271589 MYYFZLXFPSCLAW-SANMLTNESA-N 484.379 5.657 0 40 JKAB COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN(C(=O)c3ccccc3-c3ccccc3)C2)cc1 257272019 NATMJUFRDLLBKN-JOCHJYFZSA-N 464.569 5.421 0 40 JKAB Cc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2cccc(Nc3ncccn3)c2)C1 257307142 SXJBUYFHQAQUCF-OAQYLSRUSA-N 466.545 5.131 0 40 JKAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(Cc4ccc(-c5ccc(C(=O)O)c(O)c5)o4)[C@@H]3C[C@@H]21 257343974 ZVEHVHCWVQPPFV-LHYMKVENSA-N 475.541 5.242 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc(C(F)F)cc1 408544331 VOKAMYMSWSPIHL-UHFFFAOYSA-N 452.486 5.308 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1 408667389 QPDYPEMJRCYFAI-LLBVYWAGSA-N 455.526 5.239 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2cc(Cl)ccc2C)c1 408694061 HVJZMOPVOMDDSS-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cc(C)ccc3C)cc2-c2ccc(-c3ccccc3)cc2)c1 408724277 JKKXYGQHPGBVEL-UHFFFAOYSA-N 457.577 7.384 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=S)Oc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 408735724 VRIOSUYZKSGGIF-HXUWFJFHSA-N 473.601 7.079 0 40 JKAB CSc1cccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c1 409024984 JKGIBXMOEHLDFM-UHFFFAOYSA-N 461.008 5.204 0 40 JKAB COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccc(Cl)cc3Cl)sc1C2 409054851 VYQSJNOVHHEBHJ-UHFFFAOYSA-N 470.175 6.045 0 40 JKAB Fc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 409101345 SSJOMSFFCIWTLW-UHFFFAOYSA-N 464.780 7.326 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccccc2)cc1C 409105156 JJNXZKRTQLRHDC-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 409118193 NJSJRGONUBTFSN-HMILPKGGSA-N 487.625 5.241 0 40 JKAB CCc1sc2nc(SCC(=O)c3ccc(Cl)cc3)n(-c3ccc(C)cc3)c(=O)c2c1C 409118503 QQDOQBUNKPBDCX-UHFFFAOYSA-N 469.031 6.255 0 40 JKAB COc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc(Br)c1OCc1ccccc1 409118884 QPMBTYRCTBASKP-XKZIYDEJSA-N 492.413 6.580 0 40 JKAB Cc1ccc(C)c(NCc2ccc(OCc3ccc(Br)cc3)c(Br)c2)c1 409120778 TYWPSMKGZNGISO-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB O=C1S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C(=O)N1CCCc1ccccc1 409137120 UCCAQVWNNLHVDH-HFTWOUSFSA-N 496.632 6.780 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O)Nc1ccc(F)c(Cl)c1 409219786 QKMNFLUTMJVMCV-ODLFYWEKSA-N 456.882 5.414 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1Br 409332956 SRWUXYUHHMLLRM-ODLFYWEKSA-N 489.391 5.140 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)c1 409354392 DTAXOSNUZZLNIV-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409365380 ZWZRRNLPEJGSDQ-UHFFFAOYSA-N 462.644 5.924 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O 409376221 WBHSXZWHPFDUHM-OTGIAGGSSA-N 462.930 5.331 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1 409391328 NCSLHNFDMMMTRN-UHFFFAOYSA-N 492.988 5.029 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2Cl)cc1C 409411259 VJERGKKCMXEUAM-UHFFFAOYSA-N 467.349 5.802 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCc3ccccc3Cl)ccc21 643572485 DKRNHOVJHFTAQW-UHFFFAOYSA-N 498.111 6.088 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1ccc2ncccc2c1 643584036 IOPOGUZPNLQWLY-QHCPKHFHSA-N 459.590 5.037 0 40 JKAB CC(C)CO[C@@H]1CN(Cc2ccc(Cl)cc2)C(=O)[C@]2(CCCN(Cc3cc4ccccc4o3)C2)C1 2037873474 NUUZHBUSYAUHMJ-LITSAYRRSA-N 495.063 6.142 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccccc3Cl)n2-c2ccccc2)c(C)c1 877648 LOSWATZKSCDHEI-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB COc1cc2cc(CN(CCc3ccccc3C)C(=S)NC3CCCCC3)c(=O)[nH]c2cc1OC 896035 DMKHIMFJRYIMMV-UHFFFAOYSA-N 493.673 5.106 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3cc4ccc(OC)cc4nc3Cl)C2)cc1 1242886 PFDKRNJXUMCTCT-QFIPXVFZSA-N 461.905 5.490 0 40 JKAB O=C(Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1OC(=O)c1ccccc1)c1ccccc1 1700220 QFVWZPUVNKTBQA-UHFFFAOYSA-N 477.343 7.023 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)OCc4ccccc4)ccc3c2=O)c1 1770025 USLCAORCWISAPU-UHFFFAOYSA-N 484.426 6.035 0 40 JKAB biogenic Cc1cc(Oc2coc3cc(OCc4ccc(Br)cc4)ccc3c2=O)cc(C)c1Cl 1775216 CKNKBDFLJGSOJX-UHFFFAOYSA-N 485.761 7.197 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccccc2Cl)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 2061263 QXVRSDKEHIWCRS-UHFFFAOYSA-N 495.984 6.195 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccc(OC(=O)c4cccs4)c(OC)c3)SC2=S)cc1 2120018 FNRDXCCRTDALAE-MOSHPQCFSA-N 483.592 5.390 0 40 JKAB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c2c1 2159251 KFKIZYYLBUQWBA-UCQKPKSFSA-N 451.519 6.013 0 40 JKAB COc1ccccc1[C@H]1c2c(oc3ccccc3c2=O)C(=O)N1c1nc2ccc(C)cc2s1 2230171 HLYKTFDREXQYOX-QFIPXVFZSA-N 454.507 5.470 0 40 JKAB Nc1c(C(=O)N(c2ccccc2)c2ccccc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3 2236821 WDIMZZUIDGTRSJ-UHFFFAOYSA-N 484.625 5.572 0 40 JKAB CCCCn1c(SCc2ccccc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2239089 NYKASLFDDVYCCW-UHFFFAOYSA-N 458.671 7.069 0 40 JKAB CCCSc1nc(SCC(=O)Nc2cccc(C)c2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2263443 AGEOQAHQVPNSTE-DEOSSOPVSA-N 487.716 6.474 0 40 JKAB O=C(Nc1ccccc1)c1c(-c2ccccc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 2336433 YXMZBTBIRCFERZ-UHFFFAOYSA-N 465.984 7.317 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1-c1ccccc1 2340379 GVKKZNORMOOJAL-UHFFFAOYSA-N 495.402 5.436 0 40 JKAB O=c1c(-c2ccc(Cl)cc2)coc2cc(OCc3cc(Cl)cc4c3OCOC4)ccc12 2401736 FSZAGSMIBHBSLQ-UHFFFAOYSA-N 455.293 6.212 0 40 JKAB biogenic COc1cc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1NC(=O)c1ccco1 2420749 YIMANXJVWOZXEF-UHFFFAOYSA-N 480.476 5.566 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(OC)c1 2618625 CKUPIQYXZAYKBC-UHFFFAOYSA-N 489.597 5.845 0 40 JKAB COC(=O)c1c(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)sc2c1CCCC2 2636067 YCUNQGLEBCDPGC-UHFFFAOYSA-N 497.429 5.236 0 40 JKAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccccc3-c3ccccc3)c2C1 2640346 LNYSIPJNEJPYLG-IBGZPJMESA-N 450.538 5.822 0 40 JKAB CC[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1-c1ccccc1)N(C)C 2659297 JQYPFAKMHCNAIB-GOSISDBHSA-N 497.974 5.683 0 40 JKAB COc1cc2c(cc1OC)C(Nc1ccc(I)cc1)=NC1(CCCC1)C2 2770649 CTCWMRWJWVMYPQ-UHFFFAOYSA-N 462.331 5.036 0 40 JKAB O=C1S/C(=C\c2cccc(Br)c2)C(=O)N1CNc1cccc(Br)c1 3015212 NTNCLMKISIVCEA-NVNXTCNLSA-N 468.170 5.318 0 40 JKAB O=c1oc2ccc(Br)cc2cc1-c1nc(-c2ccccc2Cl)c2cc(Cl)ccc2n1 3037911 DETHIUWZTLBUKT-UHFFFAOYSA-N 498.163 7.140 0 40 JKAB O=S(=O)(c1c(O)c(Cl)cc(Cl)c1Cl)c1c(O)c(Cl)cc(Cl)c1Cl 3149525 AKUKHICVNCCQHN-UHFFFAOYSA-N 456.945 5.851 0 40 JKAB O=P1(Nc2ccc(OCc3ccccc3)cc2)C=C(c2ccccc2)OC(c2ccccc2)=C1 3212538 INNNPSRVHDVZGF-UHFFFAOYSA-N 465.489 7.983 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 3245314 LUOGVNFEELBFJQ-UHFFFAOYSA-N 479.960 5.673 0 40 JKAB Cc1cccc(CSCC(=O)Oc2ccc(-c3ccc(I)cc3)cc2)c1 3338508 IKRKCGIBMJTUBA-UHFFFAOYSA-N 474.363 6.105 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1cc(Cl)ccc1Oc1ccccc1 3436655 FIBLJQQVZLJQDG-UHFFFAOYSA-N 482.030 6.747 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)n1CCc1ccc(Cl)cc1 3458263 SZAUCGUJCOWOKU-UHFFFAOYSA-N 482.989 5.085 0 40 JKAB O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc(Cl)cc1Cl 5942047 MADCVWJQFQNDJC-UHFFFAOYSA-N 490.195 6.353 0 40 JKAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 6142093 GXUHEPJLCPFTAK-BDTNDASRSA-N 469.324 5.053 0 40 JKAB S=c1/c(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)sc2nc3ccccc3n12 8425629 MUHJKFKWFMVWLF-NHDPSOOVSA-N 469.418 6.712 0 40 JKAB CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)n1 8455572 BBQWRTPGSQMHSJ-ZMPHDFLXSA-N 480.946 6.271 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(CN3CCCC3)n2-c2ccccc2)c2ccccc2)c1 8725905 QRRIIFQNZCNLGG-MHZLTWQESA-N 497.668 5.952 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1ccccc1F 8772107 HCLNYZYAHGPNSA-UHFFFAOYSA-N 495.624 5.143 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(OCc2ccccc2)cc1 8832890 LXICPSVEBMDELX-UHFFFAOYSA-N 480.549 5.596 0 40 JKAB COc1ccc(C(=O)c2c(N)c(-c3nc(-c4cc(C)ccc4C)cs3)c3ccccn23)cc1 8844887 JZWLERZILUSMRV-UHFFFAOYSA-N 453.567 6.168 0 40 JKAB O[C@@H](Cn1c(-c2ccccc2)cn2c(-c3ccccc3)c(-c3ccccc3)nc12)c1ccccc1 8846486 BDFAJUGKXYJRRH-NDEPHWFRSA-N 455.561 6.870 0 40 JKAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4c(C)cc(C)cc4C)C3)nc3ccccc32)cc1 8915841 YQQHNTZTIMNYOU-QFIPXVFZSA-N 469.585 5.570 0 40 JKAB COc1ccc(C(=O)c2oc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3c2C)cc1 8991918 WJBNMNHAQRSMJI-UHFFFAOYSA-N 475.497 5.259 0 40 JKAB biogenic CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)cc1 9064955 JNSZOXZODBHMNZ-DTQAZKPQSA-N 457.624 6.613 0 40 JKAB CCN(C(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)c1cccc2ccccc12 9103133 GEIFOPAVEJXTLF-GOSISDBHSA-N 494.064 5.842 0 40 JKAB CC1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccccc2)cn3Cc2ccccc2)CC1 9119005 LETOKAUCPAZWBT-UHFFFAOYSA-N 490.600 5.258 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1c(/C=C/c2ccc(OC)cc2)noc1C 9157167 LEZUOVZCPGSCHI-YRNVUSSQSA-N 493.379 5.124 0 40 JKAB COc1ccccc1-n1c(/C=C/c2c(C)n(Cc3ccccc3)c3ccccc23)nc2ccccc2c1=O 9232968 QRNVPXSHZQUJNX-QZQOTICOSA-N 497.598 6.876 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(Cl)c2)cc1 9237113 WDWBCMFUTVANAG-FCHUYYIVSA-N 492.004 5.395 0 40 JKAB COc1cccc(NC(=O)c2c(-c3ccccc3)c3c4n(c(-c5ccc(Cl)cc5)cn24)CCCC3)c1 9291955 KAIKVHWDLREQGC-UHFFFAOYSA-N 496.010 7.325 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(Br)c3)n2-c2ccc(C)cc2)cc1 9308108 KGOBJEJIRKSIIY-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB Cc1ccc(-c2c3c(nc4sc(C(=O)Nc5cccc(C(F)(F)F)c5)c(N)c24)CCCC3)o1 9311244 YYYHJISBXZACOT-UHFFFAOYSA-N 471.504 6.597 0 40 JKAB CCCCCCc1cc2cc(C3=NN(c4ccccc4)[C@H](c4ccccc4)C3)c(=O)oc2cc1O 9319161 BEQROHKURBCRRR-MHZLTWQESA-N 466.581 6.977 0 40 JKAB O=C(Nc1sc2ccccc2c(=O)c1-c1ccc(Br)cc1)c1ccccc1Cl 9328065 HARCEYMTADMCLF-UHFFFAOYSA-N 470.775 6.597 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@H]1c1cccc(F)c1 9345421 MAFYEFGSIFUXSD-DQEYMECFSA-N 470.573 6.316 0 40 JKAB CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2cccc(Cl)c2)cc1 9391320 MRGXCIRCFKSHOB-DEOSSOPVSA-N 480.992 6.130 0 40 JKAB Cc1ccc(C)c(CSc2nnc(Cn3c(=O)sc4ccccc43)n2CCc2ccccc2)c1 9413354 NETNBGNFYGMNEF-UHFFFAOYSA-N 486.666 5.855 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N1CCC(Cc2ccccc2)CC1 9414695 MBJRRBAYMWJMJZ-UHFFFAOYSA-N 497.064 5.419 0 40 JKAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Cl)c(Cl)c4)cc3C2=O)cc1 9464680 MJRQMGQJUCTMBW-UHFFFAOYSA-N 468.296 5.005 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(OCc2ccccc2)c1)N(c1cc(C)on1)C3=O 9488189 PPAFCNZEQVSJQV-SANMLTNESA-N 478.504 5.727 0 40 JKAB O=C(CSc1nncs1)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 9491790 JMXCLMPHJBYKJT-UHFFFAOYSA-N 459.021 5.641 0 40 JKAB COCCCn1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nnc1-c1ccccc1Cl 9779419 HDGYUUVBNYQVLG-UHFFFAOYSA-N 459.015 5.363 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(oc3ccccc32)c1=O 9834270 CFZDFHJSQCPVTD-UHFFFAOYSA-N 493.947 5.964 0 40 JKAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(C(C)C)cc1 9855915 IKFBDMGDUVULQW-UHFFFAOYSA-N 470.544 5.696 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cccc(O[C@H](C)CC)c4)cc3)nc2c1 10119792 KFRUHEJLWRLVKI-MRXNPFEDSA-N 493.401 7.249 0 40 JKAB COc1ccc(C(=O)NCc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc1Br 10120326 JSTRTZUQHJVDES-UHFFFAOYSA-N 465.347 5.813 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 10691776 TZOGKUMHVJBDAF-UHFFFAOYSA-N 475.825 5.136 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1nc2scc(-c3cccs3)c2c(=O)n1C 10867314 QYHCZBFORUUPAR-HOTGVXAUSA-N 483.684 5.342 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 12112459 CZEWFKKLTFGXGF-UHFFFAOYSA-N 498.029 5.602 0 40 JKAB O=C1N(CCc2ccccc2)c2ccc(F)cc2[C@@]12Nc1ccccc1-c1nc3ccccc3n12 12376298 WNRLHZVKNUJERV-LJAQVGFWSA-N 460.512 5.558 0 40 JKAB CC(C)(C)c1ccc(OCc2nn(CN3CCN(c4ccccc4Cl)CC3)c(=S)o2)cc1 12595218 NWOGAMXPSDMZTA-UHFFFAOYSA-N 473.042 5.515 0 40 JKAB CCCCc1ccc(NC(=S)NCc2cn(-c3ccccc3)nc2-c2ccc(Cl)s2)cc1 12644007 MMEFIDXNNUSTAA-UHFFFAOYSA-N 481.090 7.083 0 40 JKAB O=C(COc1ccc(Oc2ccccn2)cc1)NCCSCc1ccc(Br)s1 12751832 WRSFGCBDPGEATA-UHFFFAOYSA-N 479.421 5.126 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 12920292 RYNDYDLWYJTNTI-UHFFFAOYSA-N 476.429 5.221 0 40 JKAB COc1ccccc1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1cccc(C)c1C 12936101 SUXPQLFHJZKHKS-GOSISDBHSA-N 459.571 5.130 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3cccs3)ccc2N2CCCCC2)cc1 13040897 LKMMTPRDEBVFPA-UHFFFAOYSA-N 499.658 5.119 0 40 JKAB COc1cc(C(C)=O)ccc1COc1ccc(/C=C2\N=C(c3cccc(C)c3)OC2=O)cc1OC 13096207 SNEOCNXOCABOIE-QRVIBDJDSA-N 471.509 5.138 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 13112819 VCGKIJIEHCVYDK-UHFFFAOYSA-N 471.586 5.069 0 40 JKAB COc1ccc(OC)c(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498120 BTNXGAZURNSWHA-SANMLTNESA-N 496.604 5.280 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2Cl)cc1 13499218 FTCPCDRWZGWQKS-UHFFFAOYSA-N 481.017 5.498 0 40 JKAB CC[C@@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714095 INPGQIKVFDCHMJ-DEOSSOPVSA-N 471.022 5.114 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 13749640 AHVAHEGIIFNXEB-SDHOMARFSA-N 476.960 5.570 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3Cl)n2CC)cc1 13870875 BMARBUADQCZFBW-HNNXBMFYSA-N 460.987 5.221 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2ncc(-c3ccc(Br)cc3)[nH]2)cs1 14095629 UUBQGZZGEQCLCR-UHFFFAOYSA-N 499.459 6.581 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(F)cc2)cc1 14154526 RCAHHLJPUMAVQQ-UHFFFAOYSA-N 496.482 5.077 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 14270533 YZJGFYDSYODAPJ-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(Br)cc4)cc3n2)cc1 14275767 VOXSZOZYNIYTQO-UHFFFAOYSA-N 494.418 5.181 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1 14275874 DPJYJGFZRDTNQJ-UHFFFAOYSA-N 477.565 5.030 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)c1 14276250 ANLABUKCWGAWCD-UHFFFAOYSA-N 498.830 5.285 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)sc2c1CCCC2 14279125 UTNGCRGJWZZLES-CSKARUKUSA-N 490.408 7.022 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)cccc2c1=O 14622765 QAMWCFOWCQAUQY-UHFFFAOYSA-N 467.930 5.078 0 40 JKAB O=C1N[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C\C=C\c1ccccc1 14904587 AEHNHTXORWNAEI-RPIRGQQUSA-N 451.551 5.302 0 40 JKAB CCC(C)(C)[C@H]1C/C(=C\c2c(Cl)cccc2Cl)c2nc3ccccc3c(C(=O)O)c2C1 15911861 CAPPOCUNYBVWBT-MDJJKAFGSA-N 454.397 7.779 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)CC2)cc1 16291918 VMVNELUOUGAMFF-UHFFFAOYSA-N 455.602 5.507 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cccc(I)c1 16451273 GVRWXKOYBWKOEX-HXUWFJFHSA-N 476.697 5.726 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3Br)n2Cc2ccco2)c1 16788937 YVAOXLZFKSGLFN-UHFFFAOYSA-N 497.418 5.697 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(F)cc4)cc23)c(Br)c1 16841447 UNCQIHMPDVUQNO-UHFFFAOYSA-N 471.355 5.337 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)cc1 16992348 XGUJVYBELPVARL-UHFFFAOYSA-N 466.613 5.570 0 40 JKAB CCOc1ccc(C(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)cc1 17307308 SLAZWJKDJAIICJ-UHFFFAOYSA-N 459.571 5.279 0 40 JKAB CSc1ccc([C@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 20013488 FEOJHIYFWIEPDK-NRFANRHFSA-N 488.719 5.535 0 40 JKAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20495661 YLRUSNNLDXGDFN-IBGZPJMESA-N 487.021 5.038 0 40 JKAB O=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1-c1ccn(Cc2c(Cl)cccc2Cl)n1 20530350 SHHXFGODESCBPI-UHFFFAOYSA-N 485.421 6.328 0 40 JKAB CSc1cccc(NC(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)c1 21800925 FFXZPEOXBRVGFS-UHFFFAOYSA-N 498.996 5.070 0 40 JKAB CCCCn1nnnc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 22109682 COUZCWNFSMKMGH-UHFFFAOYSA-N 470.788 5.633 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)C(C)(C)C)cc1 22578938 RCRASLHREOXBIY-UHFFFAOYSA-N 467.418 5.624 0 40 JKAB CCc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C[C@H]2C)N(Cc2ccccc2)CCN1Cc1ccccc1 22716440 KWYAUXZWZYGRAJ-HSZRJFAPSA-N 479.668 6.052 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)cc4Cl)cc3n2)cc1 22740569 VORWOGWZZFAXRA-UHFFFAOYSA-N 483.399 6.396 0 40 JKAB C[C@@H](NC(=O)Nc1ccccc1)C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 24751004 AROFICRDZUPPFY-DYESRHJHSA-N 460.965 5.280 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc3ccccc23)nc2ccccc2c1=O 27525925 QKKLAZGRXFHASV-UHFFFAOYSA-N 451.551 5.578 0 40 JKAB O[C@@H](CNC[C@H]1CCCO1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 28296565 XYPVNTBCLNERSY-RRPNLBNLSA-N 476.620 6.258 0 40 JKAB Cc1ccc(CSCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 30854303 BJNIUUDNGVPHPK-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB COc1ccc(/C=C\[C@]23N(Cc4ccccc4)C(=O)CN2c2ccccc2C3(C)C)cc1OC 32125465 SDUCAEPTPBGLDG-SMYCTJQJSA-N 454.570 5.254 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Br)cc2)N(CCc2ccccc2)C3=O)cc1 32593533 TVERXLZGCXIBBK-VWLOTQADSA-N 488.385 5.636 0 40 JKAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccccc1Cl)N2c1cc(C(F)(F)F)ccc1Cl 32640457 BEXRWGUICAPVNX-DOTOQJQBSA-N 495.375 5.287 0 40 JKAB O=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)C1(Cc2nc3ccccc3s2)CCCCC1 32752752 JVZXAGWZLCFWJI-UHFFFAOYSA-N 467.978 5.423 0 40 JKAB COc1cc(NC(=O)Cn2c(COc3ccc4ccccc4c3)nc3ccccc32)cc(OC)c1OC 32957718 NEJXARMVMYTSDJ-UHFFFAOYSA-N 497.551 5.433 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)N4c5ccccc5C[C@@H]4C)sc3c2)c1 33000352 HGXXXKQFXJDNFE-KRWDZBQOSA-N 473.623 5.927 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cccc(C)c4C)cc3s2)cc1 33018467 HJFWKIRJOBXSGX-UHFFFAOYSA-N 492.626 6.297 0 40 JKAB COc1cccc(C(=O)c2sc(Nc3ccc(C)c(C)c3)c(S(=O)(=O)c3ccccc3)c2N)c1 33058316 GDLJIQGJMGIWRT-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB COC(=O)c1ccc(CSc2nc3cc(-c4ccccc4)[nH]c3c(=O)n2Cc2ccccc2)o1 33106057 VKFHHRWKCDLALS-UHFFFAOYSA-N 471.538 5.112 0 40 JKAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccccc1)C2)Nc1ccc(Oc2ccccc2)cc1 33331763 TUGMBXMQOUYJLY-UHFFFAOYSA-N 498.608 5.264 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C/c1cc(Br)ccc1OCc1ccccc1F 33420814 HXHFFKZYQXFDRZ-DEDYPNTBSA-N 452.279 5.512 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1 33547244 PBJUPMHFKYZFLV-NDENLUEZSA-N 474.966 5.203 0 40 JKAB O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1 33603672 VWEATAMSXCSKLG-OEAKJJBVSA-N 496.475 5.212 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccccc1Sc1ccc(Cl)cc1 33737987 AYCUXYUYHAJWNX-UHFFFAOYSA-N 477.463 7.485 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl 34705127 PHGOITUEGZECSA-FQEVSTJZSA-N 477.461 6.414 0 40 JKAB Cc1cc([N+](=O)[O-])ccc1N[P@]1(=O)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1c1ccccc1 35401887 KTUPXMHMPDIOAF-YCHPXWAVSA-N 487.500 6.653 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1 35646103 CCSDFZLLCJSBFH-ZDLGFXPLSA-N 483.298 7.164 0 40 JKAB COC(=O)c1cc(C)sc1NC(=O)c1cc(C2CC2)nc2onc(-c3ccc(OC)cc3)c12 36619475 BCIFJMLGJIKSAN-UHFFFAOYSA-N 463.515 5.185 0 40 JKAB Cc1cccc(C(=O)Nc2cccc(NC(=O)COc3c(C)cc(C)cc3Br)c2)c1 41091599 LWZYZUPQOULLAI-UHFFFAOYSA-N 467.363 5.644 0 40 JKAB O=c1c2sc3ncccc3c2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccccc1 45923554 KUKCPYMCZGJKGN-UHFFFAOYSA-N 483.540 6.366 0 40 JKAB CCc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 57486952 WLOAEYGQIDHAMI-UHFFFAOYSA-N 456.424 5.305 0 40 JKAB COc1ccc(-c2ccc(CN3CC[C@@H](c4cc5nc(C)cc(C(F)(F)F)n5n4)C3)o2)cc1 57774771 BHFQJOFWZKBOIA-QGZVFWFLSA-N 456.468 5.315 0 40 JKAB Cc1c(Cl)cccc1NC(=O)Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21 59109422 LUWHJPDBRGOWMH-UHFFFAOYSA-N 473.676 5.749 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 59559278 MYHZHSNMQOOQBU-KPKJPENVSA-N 496.438 5.976 0 40 JKAB O=C(Nc1ccc(C(=O)Nc2ccccc2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 59960875 XSFHPHTZXVNMNC-UHFFFAOYSA-N 472.997 7.137 0 40 JKAB CC[C@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 72215246 FRJUESRAUMFYPI-SIKLNZKXSA-N 473.639 5.456 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 72420818 QTDAPKKWFNJBOQ-UHFFFAOYSA-N 468.362 5.127 0 40 JKAB CC(=O)c1sc(N2N=C3/C(=C\c4ccccc4Cl)CCC[C@H]3[C@H]2c2ccccc2Cl)nc1C 89559590 TVUDQEUXLLGPQC-YWKHPNIYSA-N 496.463 7.762 0 40 JKAB C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4cccc(S(=O)(=O)N(C)c5ccccc5)c4)cc3c2C1 95348874 PRCQDVZLOBKGIE-GOSISDBHSA-N 473.598 5.370 0 40 JKAB O=C1C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1 96113717 WUZXMJDIFKHKQE-GOSISDBHSA-N 494.455 5.565 0 40 JKAB biogenic Cc1ccc(N2C(=O)C[C@H](N(C(=O)c3ccc(Cl)cc3Cl)c3ccc(C)cc3)C2=O)cc1 96828963 DTUUGTHFPJLAHI-QFIPXVFZSA-N 467.352 5.589 0 40 JKAB C[C@H](NC(=O)C(C(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)C12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@@H]2CC[C@@H]1C2 100243988 RQIKJHBGAARHAO-UOURQOOVSA-N 480.737 5.701 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cccc(N2C(=O)[C@H]3CC[C@@H](c4ccccc4)C[C@@H]3C2=O)c1 101464345 JMMLNUUELLOJTF-COPCDDAFSA-N 492.497 6.031 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3F)CC(O)=C2[C@H]1c1ccc(C)cc1 102642035 OANJXBOGORJHKT-AFJIDDCJSA-N 454.545 7.094 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@H](c3cccc(F)c3)C2=C(O)C1 102865223 MAUGKIISWPSVJD-MUUNZHRXSA-N 454.545 6.861 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)c(Br)c1 106709372 FDPAAWWRXISJPJ-NDENLUEZSA-N 497.370 5.693 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2cccc(Cl)c2Cl)cc1OCc1ccccc1 108014978 YFJWDEOYULHSKN-UHFFFAOYSA-N 495.200 6.986 0 40 JKAB O=C1S/C(=C/c2ccc(F)c(Br)c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 214881177 MYFQQQJRXGZDQH-VIZOYTHASA-N 461.139 6.132 0 40 JKAB O=C1S/C(=C/c2cccc(OCCOc3ccccc3)c2)C(=O)N1Cc1cccc2ccccc12 214950168 SOHNPBFFAWZFLG-ZXVVBBHZSA-N 481.573 6.534 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(CN2CCCc3ccccc32)cc1 216444754 PEAZTGHSTKPHBJ-UHFFFAOYSA-N 485.480 6.609 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)c(Cl)c1 222539939 ZJVHJKNYRKOMLS-HSZRJFAPSA-N 473.375 5.061 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 222985000 RYVNAPZLTBNRQT-RTWAWAEBSA-N 474.399 6.016 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 223048377 HNZRJEQNUOSWGJ-GOSISDBHSA-N 465.034 5.354 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C1CCCCC1 223112652 FUKNZTPDQSITFM-GOTSBHOMSA-N 470.063 6.784 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 223258613 LFAURPLANOXQJS-RLWLMLJZSA-N 479.020 5.274 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 223315098 FKRATBMKPNWCIX-AREMUKBSSA-N 493.047 5.618 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1C(C)C 223315407 YTRSJYNBQRXZBV-NRFANRHFSA-N 486.678 5.491 0 40 JKAB O=C(NCCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223495631 RVMBZRHKAPNABF-HKBQPEDESA-N 494.610 5.887 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223506647 RYZQYRMBDYFBGG-PKTZIBPZSA-N 479.531 5.459 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccccn1 223547654 IIDIGRWQIALNEB-PKTZIBPZSA-N 490.430 5.203 0 40 JKAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223557514 ZZDANSPFFCFNAZ-HXUWFJFHSA-N 461.071 5.588 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccc(Cl)cc2C)cc1 223599665 UULKMLMOEOVVOR-UHFFFAOYSA-N 465.059 5.483 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 223625998 PCIRZAZBEIYSHP-SANMLTNESA-N 460.618 5.503 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223808143 WKEMFIQAOXGCQJ-GOSISDBHSA-N 493.500 6.011 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223849320 DUEJPNCKBQGLTD-XZOQPEGZSA-N 464.953 5.548 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c1 223941367 YCXSSYSRQFDTMQ-UHFFFAOYSA-N 485.049 5.361 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 224044506 QJTBFORPMMSLMN-INIZCTEOSA-N 451.007 5.044 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccccc1C 224102666 DRYXXLXRDHIGOL-UHFFFAOYSA-N 450.966 5.198 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 224144430 WCLFUDMCRVLLQV-NDEPHWFRSA-N 488.697 5.785 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 224179339 AZCOSRNMVDPWQQ-RUZDIDTESA-N 463.021 5.437 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 224201096 WMTXEELELXCZMO-RUZDIDTESA-N 468.663 5.103 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224314665 FSEHYVZDKOCYII-RUZDIDTESA-N 471.041 5.708 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 224327270 NGWQQGDCKBCGBI-QHCPKHFHSA-N 493.500 6.093 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1CSc1ccc(Cl)cc1 224348625 BNYPWOAXCQNCBB-UHFFFAOYSA-N 452.790 7.200 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)c(Cl)c2)cc1 224404666 ZPDXUEDOQYWFFK-UHFFFAOYSA-N 490.968 6.601 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)cc1 224483325 FBXQAWNNLNUQAI-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 224653999 LCFPHTBGKJTISA-DEOSSOPVSA-N 459.030 5.387 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3sccc3C)cc2)cc1 224692639 AIQQPYMYKZNCSF-BJKOFHAPSA-N 457.624 6.729 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)c(OC)c1 224823514 HBQFOXHQTCKYNE-DQEYMECFSA-N 456.571 5.067 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 224904985 GPEJGURCWRPTRL-KRWDZBQOSA-N 465.421 5.439 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224950837 VGUPUFUJDMIDRK-UHFFFAOYSA-N 469.338 7.177 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 225036809 XNBHYBDSWATDHC-VWLOTQADSA-N 452.664 5.734 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 225145250 VTPJAGONFPUEAU-SFHVURJKSA-N 477.045 5.579 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225167434 LCDTYYCSGSUNFN-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 225313814 XLZVBFLJNIPMBA-MUUNZHRXSA-N 456.630 5.402 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 225345307 FZJFJJZJXVKOOO-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 225373151 UITZSDJCUXAPMR-AREMUKBSSA-N 466.691 5.609 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 225548825 XUSAGIUWAVYUEV-RUZDIDTESA-N 481.061 5.268 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 225616654 XAUALSWEHHXVBJ-WMZHIEFXSA-N 461.071 5.853 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 225694023 NSMAHHKERXSPCT-YCRPNKLZSA-N 485.839 5.748 0 40 JKAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N[C@@H]3CC4(CCCCC4)Oc4ccccc43)ccc21 225701154 VOLAZCWBFONFCM-LJQANCHMSA-N 472.632 5.149 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 225720238 FUXCOJKHGNZRLR-BCHFMIIMSA-N 499.482 6.801 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c2ccccc2O1 225842644 LIYIFHKWVCKFCZ-OAQYLSRUSA-N 479.042 5.085 0 40 JKAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(N2CCCCC2)cc(N2CCCCC2)n1 225917522 ILBGWFSGIADFET-UHFFFAOYSA-N 476.650 5.204 0 40 JKAB CN(C(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(F)cc1 226032992 MGCWUHPUMDFUJC-UHFFFAOYSA-N 495.403 5.029 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 245284185 QKQPMFNHNDGCHO-IHSNIMORSA-N 471.573 5.085 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H](c2ccc(C(C)C)oc2=O)[C@@]1(C)CC3 256630719 HDMYAZKAEKOUTB-GIMLKSGHSA-N 494.716 7.912 0 40 JKAB C[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1c(Br)cccc1C(=O)O 257220295 DKHNKENTEADOAG-INIZCTEOSA-N 486.337 5.455 0 40 JKAB CC(C)CCC[C@@]1(C)Oc2c(O)cccc2[C@H]2OC[C@]3(C[C@@H]21)CN(C(=O)OC(C)(C)C)CCO3 257291894 QJCJMMCUHSYSHM-QRVAUEMJSA-N 475.626 5.453 0 40 JKAB CC(C)(C)c1csc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)n1 257325460 WSZVFQMIAYIFGP-LMNJBCLMSA-N 486.085 5.871 0 40 JKAB CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1Cc1nccc2cc(OC)c(OC)cc12 257480494 MBYXEBXZARTUSS-DHTSOJEISA-N 476.617 5.457 0 40 JKAB biogenic,in-vitro CCCc1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1C[C@H](C)NC[C@H]1C 261506967 DBLDTOWBCMHYNA-ZWKOTPCHSA-N 488.516 6.362 0 40 JKAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 408546557 FGTGIHQKNCMGNU-UHFFFAOYSA-N 493.629 5.195 0 40 JKAB O=C1CS[C@H](c2ccc(OCc3cccc4ccccc34)c(Cl)c2)N1c1ccc(Cl)cc1 408559582 WEIOBWNPNVBBSA-AREMUKBSSA-N 480.416 7.504 0 40 JKAB O=C(CSCc1ccc(Br)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408563127 JFQLJHLSDAIUMO-UHFFFAOYSA-N 473.358 5.050 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3n2)cc1 408575463 VBLAIVWZPUINBR-DTQAZKPQSA-N 495.564 5.216 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(Cl)ccc2C)cc1 408626252 VKUCZXVSLDMUGB-UHFFFAOYSA-N 487.065 5.237 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc2Cl)c1 408626426 XDDXCCOTHDJGDL-UHFFFAOYSA-N 459.011 5.148 0 40 JKAB COc1ccc(N(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1OC 408627483 MUARTZCAGQDBFM-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB Cc1c(/C=C(\Sc2nc3ccccc3o2)C(=O)O)c2ccccc2n1Cc1ccc(Cl)cc1 408635350 ZRXSXQXNJCBMJW-OYKKKHCWSA-N 474.969 7.010 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)cc1 408644199 FCZZCIUYSXDYCR-UHFFFAOYSA-N 488.584 5.949 0 40 JKAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 408655085 KUKZHLBTPXRCSO-XMODGQSNSA-N 469.537 5.506 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 408665293 LFNXRYQHSWHAEC-MFSJNOQSSA-N 451.563 5.408 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]32)cc1 408731269 JGAVOMAYRJRUTQ-UBLBMGLWSA-N 499.950 5.179 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c(Br)c(Br)c1O 408901936 JCGZSLGDJCVZSQ-UKTHLTGXSA-N 499.180 5.557 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1-c1ccccc1 408918151 GXAHJVUBKHGGMO-OGKDHEGQSA-N 461.948 6.101 0 40 JKAB O=C(CN(c1cccnc1)S(=O)(=O)c1ccccc1)Nc1ccc(CSc2ccccc2)cc1 408920773 MNLAYKNKGJOELD-UHFFFAOYSA-N 489.622 5.208 0 40 JKAB S=C(NCc1ccccc1)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 408982502 YEEVJSWBKJAHOE-UHFFFAOYSA-N 458.637 6.573 0 40 JKAB O=C1N/C(=C\c2cccn2-c2cccc(Br)c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 409014904 QRIFVAXMGKSGST-ODLFYWEKSA-N 491.172 5.640 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccncc2)cc1 409100075 PQNFDGCDTDKGCQ-UHFFFAOYSA-N 483.519 5.641 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1cccc(F)c1 409114009 PFSFOTXEEQLCPS-UHFFFAOYSA-N 458.371 6.795 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(C)cc3)n(-c3ccccc3)c(=O)c2c1C 409115095 JZDASDPNCUWUOQ-UHFFFAOYSA-N 463.628 5.747 0 40 JKAB O=C(CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1cccc(Cl)c1 409183770 UQNMNUGXUXWCOT-XMMPIXPASA-N 456.325 5.880 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)cc1 409260160 LTZJNZLPGWNXHH-UHFFFAOYSA-N 455.352 5.477 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409364369 WQCKUCOUIQEZCA-UHFFFAOYSA-N 477.055 5.433 0 40 JKAB COc1ccc2c(C)c(CC(=O)N3CC[C@]4(O)CCCC[C@H]4[C@H]3c3ccc(Cl)cc3)c(=O)oc2c1 504235620 ZIVBOHTZHJHXDY-DANFDKMISA-N 496.003 5.201 0 40 JKAB biogenic CC1(C)Oc2ccc(Oc3ccccc3)cc2[C@H]2O[C@@H](COc3ccc(Cl)cc3)[C@H](C(=O)O)C[C@@H]21 585265123 VSVGMTOBLQOPHT-MFYWSIJSSA-N 494.971 6.529 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2ccccn2)Cc2cc(-c3ccncc3)ccc21 643563756 RVKUJBYHDWYPQQ-UHFFFAOYSA-N 458.606 5.089 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCc3cc(F)cc(F)c3)ccc21 643572309 ATRLCNBMXUWCJF-UHFFFAOYSA-N 485.619 5.670 0 40 JKAB CN1CCCCCCCN(C(=O)C2CCCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583978 GWNFVFKXSKCPPB-RSXGOPAZSA-N 454.655 5.822 0 40 JKAB O=C(c1ccccc1Br)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 2037884897 GTPUINOYCMVJFK-UHFFFAOYSA-N 483.450 6.189 0 40 JKAB O=C(Nc1ccccc1F)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 624823 KQYNNGVCPNECJA-UHFFFAOYSA-N 481.556 6.013 0 40 JKAB COc1cc(OC)c(NC(=O)CSC2=N/C(=C/c3ccco3)C(=O)N2c2ccccc2)cc1Cl 691829 RZBBAKMSHLRZCC-YBFXNURJSA-N 497.960 5.066 0 40 JKAB CCc1cccc(CC)c1N(COC)C(=O)Cn1c(COc2ccccc2)nc2ccccc21 857497 IPWSMTVBECBXRW-UHFFFAOYSA-N 457.574 5.377 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCc3ccccc3)cc2c1 879562 VFNBXNCGWZFGQU-UHFFFAOYSA-N 489.616 5.185 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 884619 KHIDNKMQKUVCFX-UHFFFAOYSA-N 477.655 6.004 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3sc4ccccc4c3Cl)cc2c1 1366776 UAGZBMVJCLQKRF-UHFFFAOYSA-N 478.957 5.840 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3cccc(Cl)c3)cc12 1371684 DVBBKEIFVIZDLO-UHFFFAOYSA-N 489.959 5.761 0 40 JKAB COCC(=O)Oc1cc(-c2ccc(C)cc2C)c(OC(=O)COC)c(-c2ccc(C)cc2C)c1 1610392 BMWURCBFBVQLJI-UHFFFAOYSA-N 462.542 5.358 0 40 JKAB CC[C@@H](N[C@@H](C)c1ccccc1)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 1643423 LEEIPUVFEJZPMX-PWUYWRBVSA-N 479.620 7.157 0 40 JKAB COc1cc(OC)cc(C(=O)Oc2ccc3c(=O)c(-c4ccc(Cl)cc4Cl)coc3c2)c1 1777155 IMVZNKHPQARMQX-UHFFFAOYSA-N 471.292 6.003 0 40 JKAB Cc1ccc(C(C)C)cc1OCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1803397 SOLGCWXDAJFRFN-UHFFFAOYSA-N 461.005 7.008 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)cc3)nc2c1 1839415 IXYBXYLDDWFWFS-OQRGYWNNSA-N 495.406 7.976 0 40 JKAB O=c1oc2ccc(Br)cc2cc1-c1csc(Nc2ccc(Cl)cc2Cl)n1 1880099 VTIPBWMQRSNWAR-UHFFFAOYSA-N 468.159 6.729 0 40 JKAB Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)OCC(=O)c3ccc(C)c(C)c3)c2c1 2078755 VDAIJGGWVMTVLY-UHFFFAOYSA-N 488.381 6.629 0 40 JKAB CCOc1ccccc1-c1nc(C(=O)NCCc2ccccc2F)cc2c1[nH]c1ccccc12 2115763 PRTMKJUXAJSJIG-UHFFFAOYSA-N 453.517 5.893 0 40 JKAB biogenic Cc1ccccc1NC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)sc2c1CC[C@@H](C)C2 2186020 ZRNWDHBBUFQIQS-NVXWUHKLSA-N 483.033 6.493 0 40 JKAB O=c1c2c3c(sc2nc(SCc2c(Cl)cccc2Cl)n1-c1ccccc1)CCCC3 2189259 KZBKJMOQDOREFF-UHFFFAOYSA-N 473.450 6.925 0 40 JKAB CC(C)Sc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)cc4)n12)CC(C)(C)OC3 2224245 JIASQIFFIRYAEM-UHFFFAOYSA-N 491.107 6.637 0 40 JKAB COc1cccc(COc2ccc3c4c(c(=O)oc3c2OCc2cccc(OC)c2)CCCC4)c1 2260133 HRRVUXQTZXOBTK-UHFFFAOYSA-N 472.537 5.847 0 40 JKAB Cc1nc(SCc2ccc(Cl)cc2Cl)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 2337213 AGHKHZRNCWPYNN-UHFFFAOYSA-N 476.454 6.998 0 40 JKAB COc1ccc(-c2nc3c(c(S[C@H](C)C(=O)Nc4ccc(C)cc4)n2)COC(C)(C)C3)cc1 2385417 VJLGUCDYHDUFSY-QGZVFWFLSA-N 463.603 5.431 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(Cc1ccco1)C3=O 2416716 AWDZEECXJMKKQW-HXUWFJFHSA-N 450.288 5.202 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(C)cc1 2430137 RTNDFVRCYLDSOJ-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1C(F)(F)F)NCc1ccco1 2618607 AZJBCFKNGOPTAH-UHFFFAOYSA-N 492.910 5.608 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc(F)cc1 2692271 DGNQNWLBFBHTLB-UHFFFAOYSA-N 461.493 5.849 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 2704520 ULUNBGKSTNYIQB-JOCHJYFZSA-N 465.864 5.045 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)c2C(=O)OC)C1 2740749 NQUCCCKTPIHCMA-UZUQRXQVSA-N 465.640 6.522 0 40 JKAB CCOc1cccc(N2C(=O)c3cc(Br)ccc3N[C@H]2c2ccccc2C(F)(F)F)c1 2747631 QFLXDIRIOHWYDP-OAQYLSRUSA-N 491.307 6.638 0 40 JKAB CCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)c3ccccc3n2)c1 2770470 CISLUFQNEQWUJE-UHFFFAOYSA-N 486.593 6.280 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1ccc(Cl)cc1 3267254 PCLWEWLGQBUBGD-UHFFFAOYSA-N 482.030 5.710 0 40 JKAB COc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1OCC(=O)Nc1ccc(F)cc1 3344011 LBJSPMHAFCVEPC-UHFFFAOYSA-N 495.507 5.367 0 40 JKAB Fc1ccc(-c2nnc(SCc3csc(-c4ccc(Cl)cc4)n3)n2C[C@H]2CCCO2)cc1 3349864 DTHQCQCCOPBYLM-HXUWFJFHSA-N 487.025 6.332 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c3c(C)nn(-c4cccc(C)c4)c3n2)cc1 3354404 QOQKVPUXJKRAAW-SFTDATJTSA-N 452.602 6.131 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nc2sc(C)c(C)c2c(=O)n1-c1cccc(C)c1C 3436129 JDZGTCSMWGBUMJ-UHFFFAOYSA-N 492.666 6.574 0 40 JKAB COc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2-c2ccccc2C)c(OC)c1 3522376 FKBCFHPUXXQQLG-KRWDZBQOSA-N 460.559 5.018 0 40 JKAB Cc1ccccc1C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 3653741 XZONFQIUPFPMKF-UHFFFAOYSA-N 481.595 5.496 0 40 JKAB S=c1n(CN2CCC(c3ccccc3)CC2)nc(-c2ccc(Cl)cc2)n1Cc1ccccc1 3670606 UHHYLEFLOJIYMW-UHFFFAOYSA-N 475.061 6.620 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1CCCOC 6860458 MENXIAFMJSASHJ-UHFFFAOYSA-N 480.678 5.881 0 40 JKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1cc(Br)ccc1I 8448791 FBUFHEQZFZTWAM-UHFFFAOYSA-N 478.127 5.558 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@H]4c2ccccc2)cc1OC 8756658 CUUUIHRSKFAJJQ-RUZDIDTESA-N 486.531 6.248 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1CCCN(C(=O)c1cccs1)c1cccc(F)c1 8801764 ZRLHZLGASRPITH-UHFFFAOYSA-N 458.514 5.374 0 40 JKAB aggregator Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)c3)nc2c1 8832939 LKGHEKVEZKVQSG-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1 8835266 IDRJBJPTBCILOB-UHFFFAOYSA-N 475.639 6.577 0 40 JKAB CCOc1ccc([C@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)cc1 8845561 XDFMTYBICMWLNX-NDEPHWFRSA-N 497.595 5.594 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)C(=O)NC1CCCCC1 8848936 UIDSKKFKRBZBPU-OAHLLOKOSA-N 489.439 5.278 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N[C@@H](c3ccc(C)cc3)c3cccs3)o2)cc1OC 8852869 WYZUKWZNOIAMBG-QFIPXVFZSA-N 481.599 5.122 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(C3CC3)n2-c2ccccc2)cs1)c1ccccc1F 8901211 XXIBPNSVUTXZIQ-UHFFFAOYSA-N 465.579 5.717 0 40 JKAB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccc3ccccc3c2)c2cc(Cl)ccc21 8922583 KUIDKOALOAROMI-NDEPHWFRSA-N 455.941 5.809 0 40 JKAB CCCN1C(=O)N(c2ccc(Cl)cc2)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C 8926407 PMWUWAPHRJOKTD-SFHVURJKSA-N 451.354 5.673 0 40 JKAB CC(C)Oc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9216010 BRUZYYRYRGQGTO-UKILVPOCSA-N 453.369 7.023 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1 9238039 ZOXXSJRYSRRFEI-FCHUYYIVSA-N 492.004 5.313 0 40 JKAB Nc1c(C(=O)C23CC4CC(CC(C4)C2)C3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12 9282688 RTGKXNLIXHUOEK-UHFFFAOYSA-N 457.521 6.358 0 40 JKAB Cc1cc(C)n2c(SCc3cc(Br)cc4c3O[C@@H](c3ccccc3)OC4)nnc2n1 9284483 OJGVYMFVXQIJCV-FQEVSTJZSA-N 483.391 5.404 0 40 JKAB Cc1ccc(NC(=O)CNc2ccccc2C(=O)Nc2ccc(F)cc2)c(Br)c1 9335872 YSZNRHCRQNWHTR-UHFFFAOYSA-N 456.315 5.200 0 40 JKAB O=C(Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1)c1cc(Cl)ccc1Cl 9366678 PXXVHPTWJCXMJW-UHFFFAOYSA-N 464.321 6.408 0 40 JKAB CC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1 9382930 YOZAICANSNNHAA-UHFFFAOYSA-N 450.511 5.211 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc1 9404670 CIHQUXBPVARSBW-UHFFFAOYSA-N 499.617 5.910 0 40 JKAB Cc1ccc(-c2noc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)n2)cc1 9466011 XALICOVLJNSWIX-UHFFFAOYSA-N 453.955 5.496 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NC(c1ccccc1)c1ccccc1 9489311 DPCNLMLIGHGXJH-UHFFFAOYSA-N 470.594 5.172 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2Cc2ccco2)c1 9497379 NINJPQWVUKCBRO-UHFFFAOYSA-N 496.592 6.418 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1 9498887 KLNZIVKJQQTBQT-UHFFFAOYSA-N 473.385 5.932 0 40 JKAB CC[C@@H](C(=O)Nc1c(C(=O)Nc2ccc(OC)c(OC)c2)oc2ccccc12)c1ccccc1 9518450 ZHKXGQNQSFCBML-LJQANCHMSA-N 458.514 5.835 0 40 JKAB CCN(C(=O)c1ccccc1Br)c1nc(-c2ccc(Br)cc2)cs1 9606827 RZGYLOIKBDSIFV-UHFFFAOYSA-N 466.198 6.002 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(C(=O)N[C@H](C)c2ccc3ccccc3c2)cc1OC 9618496 DASXSCLBGKTKPM-LJQANCHMSA-N 484.552 5.366 0 40 JKAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(F)c(Cl)c1 9659867 BFGLCVGEWVEQPC-UHFFFAOYSA-N 451.517 5.330 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C)c(C)c3)c3ccc(CC)cc3c2=O)cc1 9855907 SQBDYMYNVNFKQE-UHFFFAOYSA-N 466.581 5.613 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc(CN3CCCC3)n2-c2ccccc2)c2ccccc2)cc1 9872125 XHNWEZYJCHTCND-AREMUKBSSA-N 483.641 5.644 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)o1 9908406 IPPXANUGJKWEKX-JKSUJKDBSA-N 498.605 5.457 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)cc1 9933769 POXMXHVEZAEYHO-OAHLLOKOSA-N 491.502 5.085 0 40 JKAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(CC)c2)c2sccc23)cc1 9969999 NZGGTDROQOCVGR-UHFFFAOYSA-N 463.588 5.040 0 40 JKAB O=C(CCSc1nnc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(Br)cc1 10034876 WIAMNNMXDLFETM-UHFFFAOYSA-N 473.179 5.927 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 10039305 REBJBMKUIBBJND-RIYZIHGNSA-N 456.951 5.110 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(COc4ccc(F)cc4)o3)[C@H](c3ccco3)C2)cc1 11195477 AEDUSCPCQHGFMV-NRFANRHFSA-N 492.532 5.159 0 40 JKAB Cc1c(CC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 11867132 SMUHEIXGLOSHKL-OLILMLBXSA-N 471.553 5.211 0 40 JKAB biogenic O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)o2)nc2c(C(F)(F)F)cccc12 12130036 DZWMJTDIVNAQMI-UHFFFAOYSA-N 452.215 7.186 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3ccccc3C)c3c4c(sc3n2)CCCC4)cc1 12487391 MWJOCHLSDPTPJJ-UHFFFAOYSA-N 475.639 6.285 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)s1 12542012 PFGFJRWXNONFJZ-CYBMUJFWSA-N 471.633 5.212 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)Sc1cc(C)c3cc(C)cc(C)c3n1)oc1ccccc12 12546928 CRFOVIONCMFVHL-GOSISDBHSA-N 470.594 7.187 0 40 JKAB COc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1OCc1ccc(Cl)cc1 12565883 VTSXRIHLIIYCDT-UHFFFAOYSA-N 464.993 5.507 0 40 JKAB CN1c2ccccc2C(C)(C)[C@@]12C=C(c1cccs1)C=C(c1ccccc1)[C@@H]2C(=O)c1cccs1 12577539 IKRIXHMYIJAEBC-MVSFAKPFSA-N 493.697 7.956 0 40 JKAB CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCN(Cc1ccccc1)C2 12624133 HHLPUVUVLNNVDE-UHFFFAOYSA-N 478.658 5.638 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2 12634466 AKQCYVMWORNOFP-UHFFFAOYSA-N 473.598 5.541 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c(C)n1CC(F)(F)F 12695345 WGANNRYNEGPQIL-UHFFFAOYSA-N 466.529 5.999 0 40 JKAB Cc1ccc(-c2csc3nc(CSc4nnc(NC5CCCCC5)s4)[nH]c(=O)c23)s1 12796554 SJSUIODFXAECJY-UHFFFAOYSA-N 475.690 5.910 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)cc3N2)cc1OC 12848726 FAYZKCIKXGVDLB-HNAYVOBHSA-N 482.409 5.091 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(Cc1cc(=O)oc3cc(C)c(C(C)C)cc13)CC2 13031829 HMXDDKLZZZXVEF-LJAQVGFWSA-N 489.637 6.451 0 40 JKAB O=C(Cc1ccc(F)cc1)OCC(=O)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 13095559 MCHIGPVDIFZMFE-ZQOUIRRXSA-N 482.555 5.735 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc(Br)cc2Cl)cc1 13097025 WGGJGGWYHGLSGD-UHFFFAOYSA-N 480.767 5.147 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H](c3ccc(F)cc3)Nc3ncnn32)cc1OC 13097418 ZUMBFHXZAAEHMX-ZEQRLZLVSA-N 496.546 5.433 0 40 JKAB O=C(CSc1nnc(C2CCCCC2)o1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 13115293 JKPCBPROSOZUBO-IBGZPJMESA-N 470.982 5.834 0 40 JKAB CCc1c(C)sc2nc(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)n(C)c(=O)c12 13117868 AMPMUPKZSMVOAH-UHFFFAOYSA-N 479.627 5.176 0 40 JKAB O=C(Cc1ccccc1)Nc1ccccc1C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 13163996 YHYDPHJGIYIEQG-UHFFFAOYSA-N 494.572 5.854 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(C)o1 13497540 HINFRSWQSXCEBF-VWLOTQADSA-N 466.603 5.030 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc2C)c1 13613528 CQMORLQEOMBXES-FQEVSTJZSA-N 464.631 5.893 0 40 JKAB C[C@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13646304 UGMYGRQOOBBLAN-AWEZNQCLSA-N 490.975 5.300 0 40 JKAB Cc1cc(-c2nnc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)o2)c(C)o1 14141889 YZRHFKOYRFRCLL-UHFFFAOYSA-N 457.943 5.398 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 14153332 NLGYKMLRHLUUMJ-UHFFFAOYSA-N 491.440 6.170 0 40 JKAB COc1ccc([C@@H](NC(=O)COC(=O)c2cnc3ccccc3c2C(F)(F)F)c2ccccc2)cc1 14254827 TWOUJWUOROYCQJ-VWLOTQADSA-N 494.469 5.325 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(Cl)cn1 14270118 HNQSHQBQKIYPJU-ZZXKWVIFSA-N 452.750 5.828 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 14277508 OSQRKUUXJKSZTB-YRNVUSSQSA-N 499.817 7.040 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2ccc(Cl)cc2Cl)o1 14278924 XPTUYRPCFGYRDZ-UHFFFAOYSA-N 485.289 6.361 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1C 14405315 JVUMDLVYSRREBR-UHFFFAOYSA-N 469.383 5.567 0 40 JKAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1 14411967 JGSFPMCXYNXUBD-GOSISDBHSA-N 470.616 5.030 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2C[C@@H](C)N(C(=O)c3ccccc3)c3ccccc32)cc1 14607250 XFRUMYKXBIMBEG-RNWIMVQKSA-N 496.632 6.371 0 40 JKAB O=C(OC[C@H]1CCCN2CCCC[C@@H]12)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 15276483 ISTQUAPICYMORV-HIFRSBDPSA-N 482.890 5.083 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccc(Cl)cc3)c(C(=O)Nc3ccncc3)n2)cc1 15835384 RXQMCHAUNBOOLE-UHFFFAOYSA-N 479.030 6.529 0 40 JKAB COc1cc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc(OC)c1OC 16195234 RQXWYULZAOWJAA-UHFFFAOYSA-N 475.328 5.524 0 40 JKAB Cc1cccc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCC[C@@H](C(F)(F)F)C4)nc23)c1C 16838044 UVCIBVGYTDQDEQ-QGZVFWFLSA-N 487.551 5.018 0 40 JKAB COc1cccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nc3ccsc3c2=O)c1 16843004 QGUJDYPNSMAGED-UHFFFAOYSA-N 462.556 5.107 0 40 JKAB CCN(CC)CCC[C@H](C)Nc1cc(/C=C\c2ccc(Cl)cc2)nc2ccc(N(C)C)cc12 17042003 NISGBOWRPWBUSX-MQGIHEMASA-N 465.085 7.047 0 40 JKAB CCOc1cc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc(OCC)c1OCC 17209067 ZHTQVFFPLULTGS-UHFFFAOYSA-N 461.971 5.231 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3cccc(Cl)c3)no2)n1-c1ccc(F)cc1 17533038 QMRWTJHGNLJODB-UHFFFAOYSA-N 464.909 5.521 0 40 JKAB Cc1c(C(=O)Nc2ccccc2SC(C)C)nnn1-c1ccc2noc(-c3ccccc3)c2c1 19810066 WACCEGYIICGBDY-UHFFFAOYSA-N 469.570 6.137 0 40 JKAB FC(F)(F)c1nc2sc(-c3cnn(-c4nc(-c5ccccc5)cs4)c3C(F)(F)F)nn2n1 19910246 LPGRFMXFXBCYIB-UHFFFAOYSA-N 487.414 5.200 0 40 JKAB Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)C[C@@H](c1ccc(C(C)C)cc1)C2 19921530 HNEASRCXELXWAY-VWLOTQADSA-N 454.618 5.143 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc(OC)cc1 19931462 VDEAODAYYAYNQC-RPLLCQBOSA-N 495.044 6.004 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2Cl)c(C)c1 20004535 KZPAWHYFYUGRMR-QFIPXVFZSA-N 491.440 5.447 0 40 JKAB C[C@H]1CCCN(Cc2ccc(C(=O)NCCSCc3ccc(Cl)cc3Cl)cc2)C1 20106148 JJRXHLQWYOEOCO-KRWDZBQOSA-N 451.463 5.889 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1 20458447 CQNKKBXDJVZUGS-OAHLLOKOSA-N 479.385 5.509 0 40 JKAB Cc1cccnc1-n1c(C)c(C)c2c1ncn1nc(CSc3nc4ccccc4s3)nc21 21801607 BCZRIBGOEGQGHR-UHFFFAOYSA-N 457.588 5.290 0 40 JKAB Cc1noc2nc(-c3ccccc3)cc(C(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)c12 22239843 XGZVIKVYBQBFIE-JOCHJYFZSA-N 457.921 5.105 0 40 JKAB CC(C)Oc1ccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 22509931 PVYURLMEZSGHHN-UHFFFAOYSA-N 487.021 5.291 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(O[C@@H](C)CC)c4)cc3n2)cc1 22563278 AUZSYBFHAIQYIF-FQEVSTJZSA-N 456.590 6.501 0 40 JKAB C[C@@H]1Cc2cc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)ccc2N1C(=O)c1ccccc1 28206950 UOCBORADWFVXSY-CQSZACIVSA-N 461.370 5.386 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)c(C)o2)cc1 29278148 BXNJBRAHXCHRGY-UHFFFAOYSA-N 464.499 5.280 0 40 JKAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)c12 30843899 HKBZFCPDKGWLBV-OAQYLSRUSA-N 453.571 5.531 0 40 JKAB Cc1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cc2ccccc2o1 32114503 VUROPYJORMEFDN-UHFFFAOYSA-N 456.542 6.309 0 40 JKAB O=C(Cc1csc(-c2cccc(F)c2)n1)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 32675412 GDKOOBKNBFAVSD-HSZRJFAPSA-N 455.558 5.921 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)Cn1c([C@H](C)NC(=O)c2ccc(C)cc2)nc2ccccc21 32957742 YJBNDOQYPNSMDE-SFHVURJKSA-N 490.991 5.445 0 40 JKAB COc1ccccc1NC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3F)sc2c1 33018378 SHIGFLWKNSCIMR-UHFFFAOYSA-N 482.562 5.819 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Cl)c(OCc2ccc(C)cc2)c(Cl)c1 33715760 IUZYYYLDEDFBBS-OAQYLSRUSA-N 489.424 6.649 0 40 JKAB CC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)cc1 35039550 XAHQFUURMJHBEY-OEAKJJBVSA-N 480.010 6.527 0 40 JKAB O=C(NCc1ccccn1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1 36893012 ZKHWFCMTEJLQQO-UHFFFAOYSA-N 492.000 5.061 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)S[C@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 40007524 JJOXBAZFVDUBHK-HUUCEWRRSA-N 465.600 5.482 0 40 JKAB Cc1nc(NC(=O)c2cccc(C(F)(F)F)c2)sc1-c1csc(NCc2ccco2)n1 40556492 MUGMQEVQRWHBNP-UHFFFAOYSA-N 464.494 6.051 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 46078979 QXIWFJLSBIZSFA-UHFFFAOYSA-N 453.311 5.434 0 40 JKAB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Cl)cc2Cl)cc1C 59502194 BMIDPPIMWVHPKU-UHFFFAOYSA-N 453.325 5.511 0 40 JKAB CCC[C@H](NC(=O)Cn1c(S)nnc1-c1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 60368314 SGTZJGANGYXQOW-KRWDZBQOSA-N 468.932 5.564 0 40 JKAB Cc1cccc(-c2noc(-c3cccnc3N3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)n2)c1 72328346 MAPFWUPZWBAVSV-LJQANCHMSA-N 485.563 5.340 0 40 JKAB O=C(CSc1nnc(-c2ccsc2)c(-c2ccsc2)n1)c1ccc(-c2ccccc2)cc1 72338733 OTMMHWLEHNYOON-UHFFFAOYSA-N 471.632 6.971 0 40 JKAB CN1C(=O)[C@@H](NC(=O)Nc2ccc(Br)cc2Cl)N=C(c2ccccc2)c2ccccc21 95929365 SYXAKHKISGYFKC-OAQYLSRUSA-N 497.780 5.064 0 40 JKAB CCn1cc(Cl)c(C(=O)N2N=C3/C(=C\c4ccc(C)cc4)CCC[C@@H]3[C@H]2c2ccc(C)cc2)n1 98087333 FWGMVVWNDFIOIP-MCXBMFRTSA-N 473.020 6.610 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 101057117 NVTAQODLHBKFID-SGNDLWITSA-N 497.378 5.833 0 40 JKAB CC(C)c1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2 102431609 KSRXXHDKYAZOMH-NMWGTECJSA-N 490.603 7.031 0 40 JKAB CCCOc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)CC)cc1OC 102508140 VJBNEAFHGLMOHW-MHZLTWQESA-N 462.590 6.687 0 40 JKAB COc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2ON1c1ccccc1 102726398 HEBPGXFSRJKKIQ-YPAWHYETSA-N 469.324 5.053 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@H]1c1ccco1 102881192 FMZQDICXRWIODI-PIIWDFAUSA-N 454.570 7.147 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2 104285342 GVCQFUYHYXGVFY-PGMHBOJBSA-N 478.548 5.840 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccccc4Cl)C3=O)o2)c(Br)c1 106684704 SZFPLSYBHUSDBA-JAIQZWGSSA-N 488.790 6.907 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccccc1F 106971446 JLFOUUVAALZSDY-UHFFFAOYSA-N 478.789 7.140 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)cc1C 108275900 OWMKYGFKGJWIBI-UHFFFAOYSA-N 486.437 6.728 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2C)Cc2ccc(Cl)cc2)c(C)c1 108660607 CWWSPOUCNKWIBT-UHFFFAOYSA-N 471.022 5.403 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2cc(Cl)ccc2C)cc1 113934240 GXVSQUXQFCOGAC-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB C/C=C(\CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 123207231 UKVGAWCNOIELAQ-CIZNJSHMSA-N 454.739 8.516 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c2ccccc2)cc1 216395872 VRYPXJLHIJEEHY-SANMLTNESA-N 497.060 5.588 0 40 JKAB CC[C@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223050715 ZOLZCOMXUQTSNP-VWLOTQADSA-N 462.615 5.272 0 40 JKAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc2c(c1)CCCC2 223123985 HKQCWHGZSZLBTR-ILBGXUMGSA-N 489.081 5.028 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 223218828 HBXRSKCLQGBHIP-SANMLTNESA-N 463.021 5.357 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C(C)C 223310578 SUNHPSLKSZVGSC-IBGZPJMESA-N 495.085 5.512 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 223365606 YCIIVIAECKRCGE-UFHPHHKVSA-N 472.629 5.237 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 223716664 PVUOOPPERZVGAS-VXKWHMMOSA-N 489.428 5.105 0 40 JKAB Cc1ccccc1CN(C(=O)CC(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)NC1CCCC1 223783047 QMGJKSBWXOUOSY-DEOSSOPVSA-N 468.641 5.993 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 223807133 ZXGVPQKNBIUHCX-JOCHJYFZSA-N 465.421 5.404 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 223834383 LYTKKYZQBDLEGT-IBGZPJMESA-N 475.029 5.014 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n(-c2cccc(Cl)c2)c1C 223846165 HJWIPLWVFFCDBO-IZZNHLLZSA-N 489.044 6.334 0 40 JKAB C[C@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc[nH]3)cc2Cl)C1 224117724 UPRBZEPTIADXAC-KTIFSJKTSA-N 466.054 5.723 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)c1 224175149 HKCKDPRFJPIPKN-DHIUTWEWSA-N 464.516 6.068 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccc2ccccc2c1 224317157 FPKBXBZYVLDSKG-UHFFFAOYSA-N 452.554 5.390 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 224436368 BMNWUHBAGJEZRU-NRFANRHFSA-N 465.421 5.439 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 224447381 DYBGTVXQWBTEAG-DEOSSOPVSA-N 497.010 5.413 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 224449588 SMUCIDQFKDFPAG-QFIPXVFZSA-N 481.851 6.056 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 224560253 JAZOOYDTNUAVDH-RPWUZVMVSA-N 495.435 6.365 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 224705048 CAPWOQZWAJQHTA-JOCHJYFZSA-N 481.489 5.806 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NCC(C)C)cc1 224872534 KKSMTOMJKYCZTA-XMMPIXPASA-N 477.476 6.068 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)ccc1F 224892512 TUUYDXBLZDAWMP-LOSJGSFVSA-N 457.578 5.509 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 224930962 YOMISEOVGLITBQ-RUZDIDTESA-N 499.051 5.736 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 225100516 PWJLASBUJPYLME-VWLOTQADSA-N 452.664 5.734 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 225119232 RQVWQNKDDKZGAT-SANMLTNESA-N 450.623 5.410 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 225277007 KPYQGUZJKXLJLL-JKSUJKDBSA-N 469.840 5.911 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 225353275 KOLDOIFPQIDXPX-JOCHJYFZSA-N 465.421 5.486 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)c1 225513855 BVMOXEUJEFTGDK-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB O=C(Nc1ccccc1SCc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 225569831 PWUQAQBYKBGSSF-UHFFFAOYSA-N 487.046 5.669 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCCC2)cc1)C1(c2ccc(F)cc2)CCOCC1 225574741 OFJDQTUHGPBQNY-UHFFFAOYSA-N 454.586 5.158 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Cl)s1 225679741 ZRFBINZITKOLFD-LEWJYISDSA-N 457.024 5.106 0 40 JKAB CN(C)CCOc1ccc(NC(=O)C(Cc2ccccc2)(c2ccccc2)c2ccccc2)cn1 225936398 PBFSBZZXCDBMHV-UHFFFAOYSA-N 465.597 5.190 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 226015847 OLUGUTWDXZIBMV-KRWDZBQOSA-N 489.424 5.162 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 245380350 XFGCWXJSPYRAAG-KLSPKBQTSA-N 484.765 7.808 0 40 JKAB biogenic,in-vitro CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccccc1F 408555103 DLSAIQPZEFITBG-UHFFFAOYSA-N 483.348 5.584 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(Cl)c2C)cc1 408580078 PXLKJZNRWIUCES-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)c1 408582192 VVQWGDHAVBWDAC-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)c1 408591936 MHTKFZOSWWSYSN-UHFFFAOYSA-N 480.970 5.019 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408635699 HLRXAJLJAFNNAQ-UHFFFAOYSA-N 466.924 6.873 0 40 JKAB COc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 408644533 GLQFMVKOBWALNY-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408651049 GGKACFSNIDYCOY-JUJAOGAQSA-N 484.766 5.446 0 40 JKAB O=C(C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1c(-c2ccc(F)cc2)cc2ccccn12 408675261 GXQRLJSDLRXQLM-UHFFFAOYSA-N 495.476 5.296 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(Cl)cc2)cc1C 408695047 OHKWCSKFYFXSTH-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB O=C(Nc1ccccc1Cl)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Br)cc2)n1 408696764 BRIZKKWCQZFWOS-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 408706028 TUWFKXYFMHQAGZ-UHFFFAOYSA-N 492.519 5.612 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]12 408719194 AERGJSMYIJEYIE-XULCBFKASA-N 497.594 6.555 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 408730231 GEGVBODCDQUQNQ-SANMLTNESA-N 472.541 5.382 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccc(C)cc3)s2)cc1Br 408833071 STXSBXFCJOAYQK-UHFFFAOYSA-N 479.399 6.809 0 40 JKAB C[C@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)oc1ccccc12 408999267 QKEYPTGOSWMRJI-AVRWGWEMSA-N 474.557 6.023 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1 409013007 JPLIZDFSKJLKAX-LBPRGKRZSA-N 468.362 5.646 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(F)c3)cc2Br)C1=O 409013271 UDCAPOHRERQMDJ-RNDVCUHJSA-N 494.382 6.011 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O[C@@H](C)CC)c(Cl)c3)C2=O)cc1 409020521 QEQNQIUEVHQAON-MNAFEPAFSA-N 488.993 5.591 0 40 JKAB COc1c(Cl)cc(Br)cc1/C=C1\SC(=O)N(CCOc2ccccc2)C1=O 409055596 ZVTYMFOLIVYAEQ-YBEGLDIGSA-N 468.756 5.226 0 40 JKAB O=C1N/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C(=O)N1C1CCCCC1 409087459 UFOVWORIGXIVAE-NDENLUEZSA-N 479.791 6.451 0 40 JKAB CCCc1sc2nc(SCc3ccccc3Cl)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409114480 HQKVCNURQSHOHO-UHFFFAOYSA-N 485.074 7.053 0 40 JKAB CCOC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2)c(C(=O)Nc2ccccc2)c1C 409117097 QDSHCGYGIRFTDZ-UHFFFAOYSA-N 472.950 5.156 0 40 JKAB COc1cc(CNc2ccccc2C)cc(I)c1OCc1ccccc1Cl 409122494 ZUISUYSJJAEZOG-UHFFFAOYSA-N 493.772 6.453 0 40 JKAB CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O 409191547 YUAIYHZUKAUWCB-GIDUJCDVSA-N 490.568 5.511 0 40 JKAB Brc1ccc(NCc2ccc(OCc3cccc4ccccc34)c(Br)c2)cc1 409204727 JRMKBIRIQDFVEA-UHFFFAOYSA-N 497.230 7.556 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OCc3ccc(F)cc3)C2=O)cc1 409243338 VSJPJNLFFUXLSX-LPYMAVHISA-N 495.348 5.569 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 409355947 FYUVQXTZKJHDJJ-LBPRGKRZSA-N 469.825 6.042 0 40 JKAB CCc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 409367170 IDYQHCMLYPYLIK-UHFFFAOYSA-N 464.631 5.046 0 40 JKAB Cc1ccc(-c2n[nH]c(O)c2C(/C=C/c2ccccc2)c2c(-c3ccc(C)cc3)n[nH]c2O)cc1 409368334 YQAJHPWZIAPTDE-SFQUDFHCSA-N 462.553 6.340 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C)c1C)c1ccc(C)c(C)c1 409390793 WFQGLHSIQWIPBI-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(Cl)cc1Cl)c1cn(CCC(C)C)c3cccc(c13)N2 524734597 UJRLMWIAHVUKHG-HSZRJFAPSA-N 482.411 6.194 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccccc2Cl)O3)cc1 585266831 QLXRIDNGCMYTFF-HHHXNRCGSA-N 463.961 5.312 0 40 JKAB CCc1cc(C(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2Cc2ccccc2)no1 643581937 HQXVNZLIGYNFBA-DEOSSOPVSA-N 467.569 5.495 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(Cc2ccc(C(C)C)cc2)Cc2cc(C(=O)O)ccc21 643582995 DIDMFEXFQAKTIG-UHFFFAOYSA-N 464.650 6.464 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C(C)=O)cc3)nnc2C2CCCCC2)cc1 876401 LUTUIXIMANBUEC-SFHVURJKSA-N 478.618 5.646 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3ccc(-c4nc5cc(C)c(C)cc5[nH]4)cn3)sc2c1 1329676 OAOZHZVBHOVHBG-UHFFFAOYSA-N 489.626 5.981 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2c(C)cccc2C)o1 1333645 IVQRPMMPQPRRPN-VWLOTQADSA-N 450.604 5.642 0 40 JKAB CC1(C)Oc2ccc(C(=O)N3CCc4ccccc4C3)cc2N(Cc2ccc(Cl)cc2)C1=O 1355411 RKBZHYAFXMSLDN-UHFFFAOYSA-N 460.961 5.243 0 40 JKAB O=C(COc1ccccc1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CCCCC2)cs1 1366525 NCWXFNIPVGJYQL-UHFFFAOYSA-N 461.587 5.297 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)c(Cl)c3n2)cc1 1437148 SOZLKDQLRSNQNH-UHFFFAOYSA-N 474.870 5.349 0 40 JKAB O=c1c2c3c(sc2n2c(SCc4ccccc4)nnc2n1CCc1ccccc1)CCCC3 1771309 NUPMQDASHPTYOR-UHFFFAOYSA-N 472.639 5.520 0 40 JKAB CCCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 1772029 NYUOGUDQBDSHBJ-MHZLTWQESA-N 469.610 6.493 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCCOc1ccc2ccccc2c1 1888125 LIJHDBKOQUJRBE-UHFFFAOYSA-N 468.984 7.119 0 40 JKAB O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1cc(Br)ccc1Br 2061753 FXFVPNLOEUXLRX-UHFFFAOYSA-N 476.120 5.650 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(F)cc2)CCCC4)c(C)c1 2143184 KOERQLPQAGQIRO-UHFFFAOYSA-N 493.629 5.813 0 40 JKAB CC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2cccs2)N1c1ccc(N2CCCC2)cc1 2177874 NVYLMINASHCDRC-XMMPIXPASA-N 450.995 5.930 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCC2 2185809 IOANZWCYFDADBB-UHFFFAOYSA-N 476.985 6.313 0 40 JKAB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCOc1ccc(C)c(C)c1 2301369 GGMWWAABTDPQAC-UHFFFAOYSA-N 490.625 6.004 0 40 JKAB COc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC(SC)=NC2=N3)c1 2336536 DMGGZIZKUHBTLL-JWQCQUIFSA-N 468.582 5.499 0 40 JKAB CC[C@H](COC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)CS[C@H]1c1ccc(Cl)cc1 2346595 USTOZFJXWCDEDG-BEFAXECRSA-N 473.809 6.248 0 40 JKAB COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1cc(OC)c(OC)c(OC)c1 2351006 FOMFFOBCKKSSMF-UHFFFAOYSA-N 489.640 6.136 0 40 JKAB CCOc1ccc(NC(=O)c2c(N)n(-c3ccc(Cl)c(Cl)c3)c3nc4ccccc4nc23)cc1 2351124 IYMUXINSCMEVMM-UHFFFAOYSA-N 492.366 6.114 0 40 JKAB O=S(=O)(c1cccc(Cl)c1)N1CN(CCC2=CCCCC2)c2nc3ccccc3nc21 2404383 ONBIGMNIKBYCJS-UHFFFAOYSA-N 454.983 5.147 0 40 JKAB COc1ccc(CCNc2ncnc3c2sc2nc(C(C)C)c4c(c23)CC(C)(C)OC4)cc1OC 2405857 AHPGDGSTBZZGQV-UHFFFAOYSA-N 492.645 5.886 0 40 JKAB CC(C)CSc1nnc2n(CC(C)C)c3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3 2448095 KLXPKEJQCWHWHO-UHFFFAOYSA-N 450.652 5.720 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1c[nH]c2ccccc12 2652960 OUYLYCJCXFKXRI-UHFFFAOYSA-N 482.565 5.470 0 40 JKAB Brc1cc2c(c(CSc3ncnc4sccc34)c1)O[C@H](c1ccccc1)OC2 2655074 YTPRTYNWGQJJQK-OAQYLSRUSA-N 471.401 6.354 0 40 JKAB O=C(Nc1cccc(O)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 2757331 HFHIIAZJZSHRGM-DOTOQJQBSA-N 481.272 5.264 0 40 JKAB CCOc1ccc(C2=C[C@@H](c3ccccc3)n3c(sc(=C4SC(C)=C(C)S4)c3=O)=N2)cc1 3192756 DRVLTLPRDICTGR-NRFANRHFSA-N 478.664 5.369 0 40 JKAB CCOC(=O)COc1cc2oc(C(F)(F)F)c(Oc3ccc4ccccc4c3)c(=O)c2cc1CC 3218631 LCTUPABHMVRMFX-UHFFFAOYSA-N 486.442 6.262 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)cc1 3226544 VQUKLQNHQATHSO-UHFFFAOYSA-N 493.607 6.456 0 40 JKAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccc(Cl)c(C(F)(F)F)c1 3276415 IMPCHBSHJIVCFK-UHFFFAOYSA-N 461.823 5.778 0 40 JKAB CCOC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2c1c(C)nn2-c1ccccc1C(F)(F)F 3308392 GUYSUFJVFNPLKV-UHFFFAOYSA-N 491.416 6.193 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)/C=C/c4ccccc4[N+](=O)[O-])cc3)sc2c1 3310188 IGOBJFOXWIPLBD-UKTHLTGXSA-N 473.510 5.375 0 40 JKAB COc1cc2c(cc1OC)CN(c1nc(CN3CCCCC3)nc3sc4c(c13)CCCC4)CC2 3365979 CZHISYXHAMLNPP-UHFFFAOYSA-N 478.662 5.136 0 40 JKAB COc1cc(C(NC(=O)c2ccccc2C)NC(=O)c2ccccc2C)ccc1OCc1ccccc1 3408034 RMXDNEARUNSMMC-UHFFFAOYSA-N 494.591 5.750 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)c(C)cc4o3)c2C)cc1 3770816 HOQVPUYDQUCTPH-UHFFFAOYSA-N 487.625 6.726 0 40 JKAB CC[C@]1(C)Cc2ccccc2-c2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)[nH]c(=O)c21 3771762 HBWKWGVYGMQVJS-SSEXGKCCSA-N 495.648 5.659 0 40 JKAB CCOC(=O)C(C(=O)OCC)=C(Nc1ccccc1F)SCC(=O)c1ccc(C(F)(F)F)cc1 4105482 GTDUDVXEYIDPSR-UHFFFAOYSA-N 499.482 5.210 0 40 JKAB COc1ccc(-c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)c3ccccc3n2)cc1OC 4144730 LOVSMURVVZECBS-UHFFFAOYSA-N 488.587 6.762 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 6501248 NSSLGIILDWAHKW-TVNKHIRZSA-N 475.588 6.101 0 40 JKAB Cc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)[nH]2)c1 8594726 HCWNLHQVYAPERV-UHFFFAOYSA-N 457.555 5.554 0 40 JKAB aggregator CN(c1ccc(OCC(=O)Nc2ccccc2-c2ccccc2)cc1)S(=O)(=O)c1ccc(F)cc1 8771667 ZMTXWWCLVKZOBG-UHFFFAOYSA-N 490.556 5.335 0 40 JKAB CCC(=O)N(CC[C@H](c1ccc(C)cc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC(C)C)cc1 8816885 IATSHFOEJZZTBD-WJOKGBTCSA-N 487.684 7.530 0 40 JKAB biogenic CCCCOc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCC)cc1OCC 8845808 KMCNONHGZDUSDS-MUUNZHRXSA-N 491.632 6.322 0 40 JKAB COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc12 8859968 IYJDDCCHVDMZJE-UHFFFAOYSA-N 492.764 5.305 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(-c4ccccc4F)n3C3CC3)c2C)cc1 8895630 XQCNFEQKOLOMOR-UHFFFAOYSA-N 476.581 5.261 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1nc(-c2ccccc2)cs1 8897294 QHXCUNLYHOEKBW-ZDUSSCGKSA-N 453.618 5.584 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 8900990 MJLDRIQQCKRHTE-UHFFFAOYSA-N 491.330 7.504 0 40 JKAB O=C(NCC1CCC(C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc23)CC1)OCc1ccccc1 8952083 MFFYGKRAHKYJFV-UHFFFAOYSA-N 485.536 5.584 0 40 JKAB biogenic O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cccc2ncccc12 9064849 RDYJLSUUNAVNQR-VQHVLOKHSA-N 468.365 6.328 0 40 JKAB Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2)cc1 9065053 MRNRNLAECNKBEX-RBBKRZOGSA-N 464.179 7.543 0 40 JKAB COC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(OCc3ccc(F)cc3Cl)cc2O)cc1 9124039 UWGNCSMMZCFUAL-UHFFFAOYSA-N 468.868 5.733 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(F)cc2)cc1 9209649 LUXDGPKZMNKCGZ-HSZRJFAPSA-N 463.892 5.382 0 40 JKAB COc1ccc(C(C)=O)cc1CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 9223608 GNUSJORDJRYEAI-UHFFFAOYSA-N 470.447 5.350 0 40 JKAB CC(C)CN1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 9236585 LDYYWZANJQVIRS-YDZHTSKRSA-N 496.426 6.874 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2C)cc1 9237101 MJAVHKYENJKDPP-DHIUTWEWSA-N 471.586 5.050 0 40 JKAB CCCCc1ccc(N/C=C2/C(=O)N(c3ccc(Br)cn3)C(=O)c3ccccc32)cc1 9237757 ZKAIRYYNJZRKPT-CJLVFECKSA-N 476.374 5.827 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccccc2Cl)C[C@H](c2ccccc2)N3)cc1 9281297 DCRADOGIAWAJEU-PEEOZJOBSA-N 485.975 5.738 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 9292366 YGMRUBDKZBFDMU-ZEQRLZLVSA-N 476.964 6.005 0 40 JKAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C)c(C)c2)cc1 9391289 PGZMJLLOYHCTMS-VWLOTQADSA-N 461.558 5.148 0 40 JKAB COc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3cc4ccc(C)cc4nc3Cl)C2)cc1 9404417 RHEIJLBKCJCWFQ-JOCHJYFZSA-N 465.937 5.138 0 40 JKAB Cc1ccc2c(CC(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)coc2c1 9430931 BHCSXGHCOAIILY-UHFFFAOYSA-N 458.901 6.574 0 40 JKAB COc1cc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc(OC)c1OC 9475206 GQSDGPPJCWFERS-UHFFFAOYSA-N 452.514 5.857 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1ccc(Br)cc1 9514520 BIXMIWUCKXQHLG-LBPRGKRZSA-N 461.360 5.301 0 40 JKAB CN(Cc1nc2ccccc2s1)C(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl 9515716 ITGRCIJZLHOMNB-UHFFFAOYSA-N 486.018 5.047 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)Cc3cn(Cc4ccc(F)cc4)c4ccccc34)sc2c1 9523783 UCIXCLFWTDQMDT-UHFFFAOYSA-N 493.585 5.023 0 40 JKAB Cc1ccc(-c2c3c(nc4sc5c(c24)CCCC5)-c2ccccc2O[C@@H]3c2ccccc2)cc1 9539858 RAFRZJLTKXHHCA-SSEXGKCCSA-N 459.614 8.299 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2[C@@H](C)N2CCCCC2)cc1 9646999 HMSSBUIYBSHABW-QGZVFWFLSA-N 486.041 5.207 0 40 JKAB COc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1 9703728 CBQTUPRPDRAGBR-IBGZPJMESA-N 470.598 5.950 0 40 JKAB COc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3cc(C)ccc3C)c2=O)cc1OC 9959745 USYUKPRMXVTLJN-UHFFFAOYSA-N 472.566 5.049 0 40 JKAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 10119943 GJUMWUVFHZPBSL-UHFFFAOYSA-N 496.346 5.136 0 40 JKAB CCc1ccc([C@@H](NC(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)c2cccs2)cc1 10447862 ITRADNIHNAABIO-OAQYLSRUSA-N 469.035 5.791 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N2CCC[C@H](C)C2)cc1 10541455 FBKHWHYKACWJIX-NRFANRHFSA-N 497.060 5.916 0 40 JKAB CCc1cc2c(C)cc(=O)oc2cc1OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 11866757 SATWUJIEGYTQCN-DEOSSOPVSA-N 485.536 5.107 0 40 JKAB biogenic Clc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3c2ccc2ccccc32)cc1 12486623 XBOUHQFDNAKCHU-UHFFFAOYSA-N 460.762 6.690 0 40 JKAB Cc1cc(Br)c(OCc2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c(Br)c1 12585234 AVQNYKCERVWGSQ-GJZGRUSLSA-N 497.227 5.348 0 40 JKAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)c3ccc(Cl)cc3)nnc12 12591942 SIKCQTVUTXMZDZ-MRXNPFEDSA-N 474.973 5.359 0 40 JKAB COc1cccc(NCc2nnc(S[C@H](C)c3nc4ccccc4s3)n2C2CCCCC2)c1 12607602 XSFFUCJSLKMKHI-QGZVFWFLSA-N 479.675 6.867 0 40 JKAB O=c1[nH]c(/C=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)nc2sc3c(c12)CCC3 12637635 AJTGBMDIXNPHNX-ZRDIBKRKSA-N 494.576 5.268 0 40 JKAB CCOc1ccc2nc(NC(=S)NC(=O)c3c(-c4ccccc4Cl)noc3C)sc2c1 12651090 NRDLGQHQOURBCT-UHFFFAOYSA-N 472.979 5.439 0 40 JKAB CCn1c(C[S@](=O)Cc2ccc(Br)cc2)nnc1SCc1ccc(Cl)cc1 12861040 OFPUTWKLIWLPCW-MHZLTWQESA-N 484.872 5.455 0 40 JKAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)NCc4ccc(Cl)cc4Cl)cc3C2=O)c1 12932839 LOWWATCHVJKFCN-UHFFFAOYSA-N 453.325 5.341 0 40 JKAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccccc3N3CCCC3)[C@H]2c2ccccc2)cc1 13108270 TZFCLGTUGGECCG-UFHPHHKVSA-N 469.585 5.418 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccc(-c3nccs3)cc2)cc1Cl 13109466 FYZZMRNMYWEIOE-UHFFFAOYSA-N 493.972 5.742 0 40 JKAB CCOC(=O)c1[nH]c(COC(=O)c2cc(-c3cccs3)nc3ccccc23)c(C(=O)OCC)c1C 13134476 DIDZBKFWQXCTET-UHFFFAOYSA-N 492.553 5.310 0 40 JKAB COc1ccc(-c2csc(N(Cc3ccccc3)C(=O)c3cc(C)oc3C)n2)c2ccccc12 13148670 ARMVEFOOIOQFQK-UHFFFAOYSA-N 468.578 7.029 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498115 LTVYVWYLHJMZCF-AREMUKBSSA-N 480.605 5.662 0 40 JKAB Cc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498130 HJHSDOYQNBCEBW-VWLOTQADSA-N 450.579 5.571 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 13585206 JTEBIYNYCBAGKG-UHFFFAOYSA-N 466.603 5.180 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)c(C)n1S(=O)(=O)c1ccccc1 13586024 UMUBRAZOPOLNSI-UHFFFAOYSA-N 498.651 5.294 0 40 JKAB N=C(Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1)Nc1ccccc1C(F)(F)F 13634112 RLSIVPQRFFVKOA-UHFFFAOYSA-N 476.509 5.149 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1CCc1ccccc1 13688390 KAQPLQANTVRABM-UHFFFAOYSA-N 462.615 5.289 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4c(OC)cccc4OC)cc3n2)cc1 13946049 PLCRWKHWFBLBKT-UHFFFAOYSA-N 464.953 5.686 0 40 JKAB O=C(NCCc1c[nH]c2ccccc12)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 13959889 PCMIJYNTONUPEM-UHFFFAOYSA-N 467.426 5.008 0 40 JKAB CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)ccc1O 15016035 QWLKLFIFZOGERW-HSZRJFAPSA-N 492.988 6.092 0 40 JKAB CCOc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)c(Br)cc1OC 15016743 BYXDJMPFFQAAAM-JPYJTQIMSA-N 485.403 6.160 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(Br)c(C(C)C)cc3-c3[nH]c4ccc(F)cc4c3[C@H]12 15021811 IISBECMZSNLIHV-OIKPOIBNSA-N 498.436 7.578 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(CC)C4)N2)ccc1OC(=O)c1ccc(F)cc1 15947157 VVKXYCTZWMEDLW-HSZRJFAPSA-N 495.576 5.312 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(Cl)ccc(C)c3Cl)nc3ccccc32)cc1 16035463 CKBXGZDTBMCAKD-UHFFFAOYSA-N 472.397 6.380 0 40 JKAB Cc1sc(NC(=O)c2ccccc2SCC(=O)N2CCCC2)nc1-c1ccc(F)c(F)c1 16097421 BXFVYWJGIDSKEP-UHFFFAOYSA-N 473.570 5.364 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4sc5ccccc5c4Cl)c3)nc2c1 16610756 NFIAUYNURQDYQX-HNNXBMFYSA-N 460.986 8.129 0 40 JKAB Cc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)C[C@H]2C)cc1 16712754 DZHUSJGOSHAEPM-HSZRJFAPSA-N 459.597 6.111 0 40 JKAB COc1ccc(-c2nc(CSc3nc(C)c(Cc4ccccc4)c(O)n3)c(C)o2)c(OC)c1 16841322 SMMIOACWZQJJCT-UHFFFAOYSA-N 463.559 5.354 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Nc2nc(C)cc(Nc3ccc(C)cc3)n2)cc1 17042858 BRPBCNCUXSLVOS-UHFFFAOYSA-N 489.601 5.698 0 40 JKAB Cc1cc(NC(=O)COc2ccc(C(C)C)cc2)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 17135734 RNPBXZXIQMEZAD-UHFFFAOYSA-N 495.587 5.067 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(Cl)c1 19820593 NRQHXPBDGBSLRD-BJKOFHAPSA-N 473.960 5.048 0 40 JKAB O=C(NC(N(Cc1ccco1)C[C@@H]1CCCO1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1 19944700 WMKWTFCYSQORJS-INIZCTEOSA-N 484.824 5.165 0 40 JKAB O=C(c1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)N1CCCCCC1 20110486 GKRRNKVLAIBEHE-UHFFFAOYSA-N 450.560 5.296 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nc2c1 20353320 YSJULTZMABXMIB-GOSISDBHSA-N 485.653 7.433 0 40 JKAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)OC2CCCCC2)cc1 20412266 NHVDNFMQXWWILN-UHFFFAOYSA-N 491.407 5.074 0 40 JKAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 20493271 HNNWESIIFSEPDL-INIZCTEOSA-N 478.492 5.221 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20493710 SZBYVZSURFMKOR-XMMPIXPASA-N 450.604 5.075 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(Cl)cc1 21937279 QGJLBRNTPVJQGF-FCHUYYIVSA-N 489.000 5.822 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1 22740573 UEOSXUBQQHFCIJ-UHFFFAOYSA-N 483.399 6.639 0 40 JKAB Cc1cc(CSc2ncccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1 23983496 HMXKVJDLOGDFGD-UHFFFAOYSA-N 484.625 5.218 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CNc2ccccc2C(=O)Nc2ccccc2)cc1 24829526 HQESFIRISWPIDV-UHFFFAOYSA-N 494.551 5.250 0 40 JKAB Cc1ccc(/C=C/C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(C)c(C)c2)cc1 27020028 CAAJSKGANJOGDS-CDIAOGBUSA-N 453.542 5.008 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2-c2cc(C)ccc2C)cc1 28047597 TWGISBJPGHSCMY-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccccc1 28156638 JKGLFSNRJCEUTA-DHIUTWEWSA-N 472.545 5.004 0 40 JKAB Cc1ccccc1CSc1ncc(Sc2ccc(Cl)cc2)c(C(=O)Nc2ccccc2F)n1 28403769 PYNIFZVGFKFMKS-UHFFFAOYSA-N 496.032 7.273 0 40 JKAB CC[C@@H](c1ccc(OCCN(CC)CC)cc1)[C@@H](CC)c1ccc(OCCN(CC)CC)cc1 31291811 UBDWKOZBPSKHMO-KYJUHHDHSA-N 468.726 6.815 0 40 JKAB in-vitro Cc1cc(NC(=S)NC(=O)c2cccc(Cl)c2Cl)ccc1NC(=O)c1cc2ccccc2o1 32114820 REFSVROXTREEJF-UHFFFAOYSA-N 498.391 6.427 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccc(Cl)cc1 32929385 QWWXEWKGJLDCFN-VWLOTQADSA-N 488.418 7.605 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114464 OLNMWFOYJGNQLX-UHFFFAOYSA-N 481.021 5.505 0 40 JKAB O=C(CSc1cccc[n+]1[O-])N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 33497249 RHTMWTJKVCHFLS-NBTJWZHRSA-N 455.583 5.235 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1 34933495 LKYZGHQWCYSUDL-UHFFFAOYSA-N 476.960 6.352 0 40 JKAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)C(=O)c1ccccc1 39574168 PSOBEPZCBYXIEA-QGZVFWFLSA-N 474.552 5.636 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 59294436 TXHLNUPCOCXOQY-FBMGVBCBSA-N 463.581 5.921 0 40 JKAB Cc1[nH]c2ccccc2c1CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 59417502 BGUWJMPITCXFAL-UHFFFAOYSA-N 452.627 7.314 0 40 JKAB Cc1c(-c2nc(-c3cccc(Cl)c3)no2)oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12 64948549 XGHYUAFWBGXKBH-UHFFFAOYSA-N 471.966 5.532 0 40 JKAB CCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)cc1 64985537 ALEFNQRCPFLXFX-RUZDIDTESA-N 478.614 5.142 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2c(C)cc(C)cc2C)cc1 71328092 WRMVLTNKXZFGKW-UHFFFAOYSA-N 491.701 7.024 0 40 JKAB CCCCN(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCN2C(=O)OCc2ccccc2)cn1 72214973 YHGDFKJUSFZZOC-QFIPXVFZSA-N 453.583 6.097 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 84383751 IHOIFNZBCUNNSJ-PHIZCUIDSA-N 497.372 7.708 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)[C@@H](c2ncn(C(C)C)n2)CN3C(=O)c2ccccc2)cc1 96156494 IKZVTEREBOJOQI-DEOSSOPVSA-N 465.557 5.212 0 40 JKAB Cc1ccc(N[C@@H](C)C(=O)Nc2nc(Br)sc2Cc2cc(Cl)ccc2Cl)cc1 96306118 ZYVBRXPDHNXZJG-LBPRGKRZSA-N 499.261 6.551 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C(=O)N1c1ccc2ccccc2c1 102740522 QUENEMRYTACVHE-CCDWMCETSA-N 489.358 6.198 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1Cc1ccccc1 106688296 LWXLMUAVEJPOGM-ONUIUJJFSA-N 451.547 6.655 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)nc2c1 107788739 PFJHCZOKJSBLIN-UHFFFAOYSA-N 467.377 7.885 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([n+]5ccc6ccccc6c5)CC[C@]4(C)[C@H]3CC[C@@]21C 118925641 ZREHRAZNNWTFMO-KOUZEFTHSA-N 498.819 9.710 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 222505615 DXRMSTSTOGQTRD-UZUQRXQVSA-N 495.060 5.443 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 222506994 HNSYAIJVIRQPIW-FQEVSTJZSA-N 453.435 5.418 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)ccc1Br 222850163 AYMKARJJDQSTSR-MRXNPFEDSA-N 495.845 5.122 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 222976511 HVLBXMWURUSILL-NHCUHLMSSA-N 455.425 5.407 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 222984619 PSZPJARHQANUHH-NHCUHLMSSA-N 474.399 6.016 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222993983 XWBXFIDUVODKFP-NDEPHWFRSA-N 472.629 5.040 0 40 JKAB COc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223050651 BVMLJVASTIBHMY-QFIPXVFZSA-N 472.629 5.549 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 223128464 ZUTXDDUFNXGCQP-AREMUKBSSA-N 472.629 5.139 0 40 JKAB Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)C(C)C)cc1 223131660 LJKRONQJWRWXSB-SANMLTNESA-N 463.021 5.561 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1F 223366518 SJPMAIRPEWXNGQ-NVQXNPDNSA-N 476.592 5.068 0 40 JKAB COc1ccc(C)cc1N(CC(=O)N[C@@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccccc1 223407079 GVFCCKDDWBTQCD-QFIPXVFZSA-N 480.630 5.002 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)NCCOc2cccc3ccccc23)c(Br)c1 223543339 MZZCTKVYMWCXHY-UHFFFAOYSA-N 456.380 5.474 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 223867738 DEJCEJVRYHXSAO-DHIUTWEWSA-N 480.515 5.774 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 223902492 DYJQZJFIJZDAGF-QHCPKHFHSA-N 495.516 6.508 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224029420 BBJJHKGICGBMKW-IZZNHLLZSA-N 485.565 5.646 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224115611 CLQJZOYEXNBNPZ-SFHVURJKSA-N 473.455 5.276 0 40 JKAB O=C(NCCc1ccc(Cl)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224119737 MNMAKEVOEZODPH-RUZDIDTESA-N 485.436 5.740 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1C 224230424 PDZFXHAAYQOBQR-RUZDIDTESA-N 450.623 5.165 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)c1 224246292 CMPFDXXOCXZRTQ-NSOVKSMOSA-N 460.606 6.511 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224270579 IBIYFJRSPYFPJV-FQEVSTJZSA-N 453.435 5.419 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1cc(C)cc(C)c1C 224281739 WEYJVFCFPUPEEN-UHFFFAOYSA-N 474.601 5.170 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 224381182 IVFAJLYASFCRFF-FTJBHMTQSA-N 483.593 6.340 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224387210 XRWXAWJPLQBGEL-SANMLTNESA-N 493.047 5.582 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224388486 VHCWODPEIIMPLS-IBGZPJMESA-N 495.516 6.033 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224445365 SYVZMPCYPPQUHA-MHZLTWQESA-N 490.619 5.376 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 224579369 VHFFTGWDJAPRLJ-WUFINQPMSA-N 476.605 6.211 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1CSc1ccccc1 224655754 MAAUITVMBPBYOU-UHFFFAOYSA-N 467.034 5.993 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 224672235 LIFJMWPUQMRPPF-HNNXBMFYSA-N 471.425 5.308 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c(OC)c1 224824438 DHZIRXNCNLYVND-VSGBNLITSA-N 498.652 5.992 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1Cl 224948564 NXYWTBVDUAVZOV-ZWKOTPCHSA-N 480.840 5.745 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 224977676 KAQMOOSYQRCAIL-ZWKOTPCHSA-N 477.468 5.014 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 225036989 VEFVGQMPBXOKFZ-SANMLTNESA-N 482.690 5.493 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)c1 225293699 FCMMOWLTVGSENR-UHFFFAOYSA-N 461.949 6.255 0 40 JKAB Cc1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)ccc1OCc1ccccc1 225530040 AQIASGFGUUHKEZ-UHFFFAOYSA-N 454.397 7.331 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCN4CCCCCC4)cc3)CCCCC2)cc1 225559134 DONDVAUIPHYFOV-UHFFFAOYSA-N 450.623 5.791 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c1 225658645 LCALPHOBEUWIEQ-FQEVSTJZSA-N 461.071 5.380 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225668933 KEFJYZUQOCOPST-HXUWFJFHSA-N 457.058 5.760 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCCC2)c1 225696019 WBNUAIGFGISYDZ-SXOMAYOGSA-N 487.673 5.698 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)cc1OCC 225736747 FDJHGCSWJGWPKU-URPBSQGJSA-N 462.546 5.034 0 40 JKAB S=C(NCc1nc(-c2cccc(Br)c2)no1)Nc1ccc(OC2CCCC2)cc1 225826257 XZOLIRGSVATHEX-UHFFFAOYSA-N 473.396 5.307 0 40 JKAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1 225844734 PLNCOVNWTWNWAW-AMCKHAKVSA-N 476.598 5.255 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1 225874813 AJEVFUXYLYWNQW-ULJHMMPZSA-N 488.927 6.144 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225969632 IGAXOTKDXARKDO-HUUCEWRRSA-N 469.552 5.036 0 40 JKAB CCc1cc(Br)cc(CC)c1NC(=O)c1cnc(-c2ccc(OC)cc2)nc1C 226096103 HTMRKGDXESQISA-UHFFFAOYSA-N 454.368 5.600 0 40 JKAB CC(C)n1c(SCC(=O)NCCc2ccc(Cl)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 245108457 SYBWBFJIKGYNRW-UHFFFAOYSA-N 481.021 5.077 0 40 JKAB Cc1ccc(-n2c(SCc3cc(C)ccc3C)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 252570641 XAXQFVHAMUDSKC-UHFFFAOYSA-N 451.595 6.598 0 40 JKAB O=C(c1cccc(Cc2ccccc2F)n1)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1 257300462 RUJNARNEMLJKIL-SANMLTNESA-N 455.533 5.758 0 40 JKAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@H]1c1cncc(Cc2cccc(Cl)c2)n1 257311812 ULCQOTDPVINPNV-SANMLTNESA-N 461.009 5.294 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 408535297 VSQGNABTMMEPSU-GFCCVEGCSA-N 481.323 5.052 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccccc1 408546467 STORBTHZJOYKPS-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1 408559315 WMOOGVUINRNEQT-INIZCTEOSA-N 458.967 5.031 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)Nc2cc(Br)ccc2Br)n1C 408597058 ZJQYVJWXLFIGFS-UHFFFAOYSA-N 496.228 5.046 0 40 JKAB COc1cc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c(OC)cc1Cl 408597625 VPELBQCZXKFOTH-UHFFFAOYSA-N 488.993 5.038 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3ccc(Cl)cc3Cl)sc2n1 408620332 LWBNSVILFYHWPV-UHFFFAOYSA-N 453.420 5.963 0 40 JKAB CCc1nnc(S/C(=C\c2cc(Br)ccc2OCc2ccc(C)cc2)C(=O)O)o1 408632911 VANFCMDBUHVQKO-WQRHYEAKSA-N 475.364 5.500 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccccc3OCc3ccc(Cl)c(Cl)c3)S2)cc1 408768278 VRLYDPKSCUFDGY-CBYYHRJHSA-N 485.436 6.734 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1cccc2ccccc12 408810508 JIONHEARGMJDBD-BKUYFWCQSA-N 498.398 6.246 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc3nc(-c4ccc[nH]4)c(-c4ccc[nH]4)nc3c2)C1 408981038 YKPRDWQZWFRMJH-XRHLQHRESA-N 454.578 6.053 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cc(C)ccc2C)=N[C@@H]1c1ccccc1 408992456 STQRTANLSXGFFD-AREMUKBSSA-N 499.636 5.650 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1)c1ccc(Cl)cc1Cl 409000410 YBRHOFXFORYVPG-GOSISDBHSA-N 498.362 5.351 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1)c1ccccc1 409005113 DKDYKMKPIMFITF-QWHCGFSZSA-N 452.363 5.486 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1c1ccccc1Cl 409058242 JTZQNZFXWZTFSP-BKUYFWCQSA-N 456.350 6.813 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2ccccc2Cl)cc1 409063099 GVPZCLAHUZSQEM-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2ccc(Cl)cc2Cl)cc1 409069347 MNLBLEXODVJTES-UHFFFAOYSA-N 483.461 5.332 0 40 JKAB COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccc(C)cc1 409079623 LITCPVAHQXJJLL-JCMHNJIXSA-N 450.604 5.315 0 40 JKAB CC(C)Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 409090810 QJWKPAWQBUBJJT-UHFFFAOYSA-N 477.403 5.157 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nnc2-c2ccccc2)c1 409096378 KCOUBQOFBMONSX-UHFFFAOYSA-N 479.403 5.736 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1ccc(Cl)cc1 409156076 KJRBPFUYEUGCIF-AUWJEWJLSA-N 457.722 5.027 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1 409156851 UADQIOZAMYLJHC-DKNZLLBESA-N 456.589 5.261 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c2ccccc2)cc1 409180276 XQRAIEZSGFDFRI-HSZRJFAPSA-N 482.319 5.065 0 40 JKAB Brc1ccc(COc2ccc3ccccc3c2CNc2ccc(Br)cc2)cc1 409205906 QSXYQSMHZGEMFN-UHFFFAOYSA-N 497.230 7.556 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2cccc3ccccc23)C(=O)N1CCc1ccccc1 409214213 WWWRDDHBOOASEQ-DIBXZPPDSA-N 465.574 6.698 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@H](C)Oc1ccccc1 409344981 KNEUHOORELCNIU-ZDUSSCGKSA-N 495.830 5.585 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1ccccc1CC 409378190 NDPPBCNBBJOFGV-DEOSSOPVSA-N 477.586 5.034 0 40 JKAB C[C@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CCCc3ccccc3)CCC(=O)O)ccc2O1 585267478 NREAGMFTQINAOC-LJAQVGFWSA-N 492.015 5.826 0 40 JKAB COC1CCC(Cc2cccc(-c3csc4ccccc34)c2)(C(=O)NC2CCN(C)CC2)CC1 643550827 OCHSKDDLADCXSF-UHFFFAOYSA-N 476.686 5.897 0 40 JKAB CC[C@H](C(=O)N1CCCCN(CC)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21)c1ccccc1 643561798 APOCAGDOAZIKAV-RELGLDOUSA-N 462.634 5.655 0 40 JKAB O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCCCCCN(Cc2ccccc2)CCC1 643562319 PVOMKKCJAOREQV-UHFFFAOYSA-N 478.640 6.205 0 40 JKAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1)N1CCCCC1 2037905391 WLMORADEZWXGMZ-AREMUKBSSA-N 489.443 5.697 0 40 JKAB COc1ccc(O[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 719134 XMVPCSAEOMWYRH-DHIUTWEWSA-N 473.447 5.267 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1 786304 OZSRGKYVDIPDRN-UHFFFAOYSA-N 458.587 5.214 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)o2)c(OC)c1 929418 ZCDCYXAXMBSEGG-UHFFFAOYSA-N 459.612 5.340 0 40 JKAB Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc(-c3ccccc3)cc(-c3ccco3)c12 1243047 QFNXAPSRQAKXRB-UHFFFAOYSA-N 490.382 6.820 0 40 JKAB O=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCCC[C@H]1c1cccnc1 1421908 KCEBQFZLXXJHLI-NRFANRHFSA-N 477.490 5.276 0 40 JKAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)nc(C)n1 1516922 QHHUQMAHZVYBPZ-UHFFFAOYSA-N 472.979 5.015 0 40 JKAB Clc1c(Cl)c(Cl)c(SCN(c2ccccc2)c2ccccc2)c(Cl)c1Cl 1688819 GAEFSYRDBIZCIJ-UHFFFAOYSA-N 463.644 8.842 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nnc(C)s2)ccc1OCc1c(Cl)cccc1Cl 1787331 YRZYVUSKWMBWHY-VQHVLOKHSA-N 450.347 5.393 0 40 JKAB COc1ccccc1C(=O)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C)oc2c1 1791814 JTURZVGXOLBFIP-UHFFFAOYSA-N 465.299 5.759 0 40 JKAB biogenic CC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2c[nH]c3ccccc23)N1c1ccc(N(C)C)cc1 1822331 AGEOMTCTLJAUTO-AREMUKBSSA-N 457.965 5.815 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(Cl)c3C)o1)Nc1ccccc1-2 2095984 YNNQWWJPEINVSV-DEOSSOPVSA-N 493.032 7.546 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(OCc5cc(C)cc(C)c5)ccc34)c(=O)oc12 2120330 AZWIMEJWEAXFLN-UHFFFAOYSA-N 454.478 5.771 0 40 JKAB biogenic Cc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](C(=O)O)c4ccccc4)c(C)c3cc2c1-c1ccccc1 2120624 SDLLQDBVRVEZIP-MUUNZHRXSA-N 495.531 5.698 0 40 JKAB biogenic O=c1c2c3c(sc2nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccccc1)CCCCC3 2275641 LGNSNIMFVUCPON-UHFFFAOYSA-N 487.477 7.315 0 40 JKAB CC1(C)Cc2c(c(-c3ccccc3)nc3oc4c(-c5ccc(Br)cc5)ncnc4c23)CO1 2311374 LJHUXERJLRIZFN-UHFFFAOYSA-N 486.369 6.719 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1OC 2326458 OZVCCIGGILDZOM-HSZRJFAPSA-N 498.560 5.787 0 40 JKAB Cc1cc(Br)ccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1 2336031 LOBRAZFRKRXMNM-UHFFFAOYSA-N 487.354 5.384 0 40 JKAB Cc1cccc2c(C(=O)Oc3ccc(Cl)cc3Cl)cc(-c3ccc(Br)cc3)nc12 2344280 OOBYXKXFJZZGTR-UHFFFAOYSA-N 487.180 7.499 0 40 JKAB COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1 2346324 SZIYBYAGHXRBGA-UHFFFAOYSA-N 465.962 5.483 0 40 JKAB Cc1cc(OC(=O)CCCCCNC(=O)OCc2ccccc2)c2c3c(c(=O)oc2c1)CCCC3 2396638 ZLSKLBDUMAIQOD-UHFFFAOYSA-N 477.557 5.372 0 40 JKAB CSc1nc(SCCc2ccccc2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4 2411854 QNCVMTLIQNNPJT-UHFFFAOYSA-N 485.703 7.452 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)cc1 2450723 GQNOVUYYHNLDLR-UHFFFAOYSA-N 483.424 6.534 0 40 JKAB O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 2575628 HCBMYXPXBOUBBR-LBPRGKRZSA-N 491.412 5.307 0 40 JKAB O=C(Nc1cc(NC(=O)C(Cl)=C(Cl)Cl)cc(C(F)(F)F)c1)C(Cl)=C(Cl)Cl 2577744 JCIPWXZEFKHWKS-UHFFFAOYSA-N 490.907 6.353 0 40 JKAB C[C@H](Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)Nc1cc(Cl)cc(Cl)c1 2613816 ARFZDLPBLPVPIL-NSHDSACASA-N 476.410 6.078 0 40 JKAB Cc1cccc(Oc2ccc(Cl)cc2NC(=O)COc2ccc(F)cc2Br)c1 2624479 QNKOVYLCUUNVJK-UHFFFAOYSA-N 464.718 6.360 0 40 JKAB O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 2630058 FHGWFHOLPMKNGE-UHFFFAOYSA-N 490.069 5.059 0 40 JKAB C[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)N[C@H]1CCCc2ccccc21 2641219 GHSPACGDBBSTSG-GUYCJALGSA-N 470.019 6.279 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccccc2)ccc1O 2703532 NZEFOQCIYGZLKN-DEOSSOPVSA-N 475.928 5.339 0 40 JKAB COc1ccc(OC)c([C@H]2C3=C(Nc4ncnn42)c2cc(Cl)ccc2O[C@H]3c2cccs2)c1 2707470 GMSCHZSQQUTLSD-GOTSBHOMSA-N 478.961 5.570 0 40 JKAB O=C(Nc1ccc(Nc2ccc(Cl)nn2)cc1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2778113 RCOGYQUZAVRJLS-UHFFFAOYSA-N 499.840 5.447 0 40 JKAB O=C(CC1(c2ccc(Cl)cc2)C2CC3CC(C2)CC1C3)NCCOC(=O)Nc1ccccc1 3125752 BQJCMJMUWNYRRU-UHFFFAOYSA-N 467.009 5.789 0 40 JKAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c(C(=O)c2ccccc2)c1 3210086 KEFAVBOQATZIEL-UHFFFAOYSA-N 484.577 5.303 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cc(C)nn3-c3nc(C)cc(C)n3)c3ccccc3n2)cc1 3215988 FKCNLYPUHIDQEZ-UHFFFAOYSA-N 464.529 5.064 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCc4ccc(Cl)cc4)nc3c2)cc1 3219973 YDDBUVWJRBNFIC-UHFFFAOYSA-N 460.964 5.583 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(C(C)(C)C)cc3)cc12 3227640 HYHBSVBVRKJNPV-UHFFFAOYSA-N 465.550 5.628 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1 3274480 BKHFVOFCTCPQCY-AWEZNQCLSA-N 493.972 5.759 0 40 JKAB CCc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 3284812 MQUBRAULMYDNKW-MRXNPFEDSA-N 497.451 6.923 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2-c2ccccc2)cc1 3291092 IBUOGUFTYYLRIH-UHFFFAOYSA-N 486.597 5.661 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)nnc2-c2cccs2)cc1 3364726 XEHFRYKWXSBBSX-AWEZNQCLSA-N 489.453 6.730 0 40 JKAB Cc1ccc(OC(F)F)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1 3408226 RBYXXAGXDXOPOU-UHFFFAOYSA-N 470.472 5.410 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3cc(C)n(CC(F)(F)F)c3C)nc3ccccc3c2=O)c(C)c1 3447568 SQIMKDGOSBRHAY-UHFFFAOYSA-N 499.558 5.958 0 40 JKAB CC(C(=O)NC(=S)Nc1ccc(CN2CCCCC2)cc1)(c1ccccc1)c1ccccc1 5945234 UJCOYZDSIUIUDS-UHFFFAOYSA-N 457.643 5.492 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1nc(SC(C)C)ncc1Cl 8613796 DKASTYGJSUQZPU-UHFFFAOYSA-N 476.023 6.096 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c4cc5c(C)c(C)oc5cc4oc3=O)c2c1 8878464 IRYLFUDGUQPVCC-UHFFFAOYSA-N 472.541 5.246 0 40 JKAB biogenic CC(C)Oc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1 9046038 VXPQTEPPZNRFAX-UKILVPOCSA-N 463.375 6.479 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9056634 WGFLEKYNCCBFNZ-UHFFFAOYSA-N 460.969 5.130 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)ccc3o2)cc1 9064767 WISYKTLQVGZMCT-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB CCOc1ccc(N=[P@](Oc2ccc(F)cc2)(c2ccc(C)o2)C(C)(C)C)c([N+](=O)[O-])c1 9086737 QEFGZDRDJBHSFC-YTTGMZPUSA-N 460.442 6.985 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(OC)c1)c1ccccc1 9127105 KQGQFCUUWYPRKL-UHFFFAOYSA-N 474.586 5.097 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2cc(C(C)(C)C)no2)n1-c1ccccc1 9207860 WLDJUUWAPFSVHY-UHFFFAOYSA-N 477.590 5.171 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2Cl)cc1 9237992 LHRFLDVODXYKTP-LEWJYISDSA-N 477.977 5.005 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)c3cccc(C(F)(F)F)c3)o2)cc(OCC)c1OCC 9274777 HASHNSZYXKHZTO-UHFFFAOYSA-N 465.428 5.204 0 40 JKAB C[C@H](c1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1-c1ccc(F)cc1)N1CCCCC1 9285728 HGNDREUPOGGBSF-MRXNPFEDSA-N 499.015 5.949 0 40 JKAB CCOc1cc(C(=O)Nc2nc(-c3ccccn3)cs2)ccc1OCCOc1ccccc1 9322757 SBUVOSVALVKFLE-UHFFFAOYSA-N 461.543 5.314 0 40 JKAB COc1cc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(F)cc2)cc(OC)c1OC 9347975 LJDUTWXGHUSKQL-UHFFFAOYSA-N 483.879 5.531 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2ncnc3ccccc23)sc2c1CCCCC2 9414643 ZSSBNFVDXMSGFG-CQSZACIVSA-N 455.605 5.256 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(C)c3ccccc3C2(C)c2ccccc21 9425856 DPROWWOLCDAHMY-DQXSBBCTSA-N 465.549 5.033 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(N(C)C)cc1)c1c(ncn3nc(-c4ccco4)nc13)O2 9449708 SWEUPWRHCRDQGW-HSZRJFAPSA-N 489.539 5.230 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)N[C@H]1CCCc2ccccc21 9496307 IOFWQKZJNLQQGL-UNMCSNQZSA-N 483.037 5.063 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)CC2)cc1 9504590 NKZUMHZUVVXFHT-UHFFFAOYSA-N 484.383 5.217 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 9549747 GJKAECJMRYXPHN-UHFFFAOYSA-N 499.379 5.382 0 40 JKAB Cc1oc2cc(O[C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2c(=O)c1-c1ccccc1 9608935 UFXZPCKXMMNAQL-HXUWFJFHSA-N 484.552 5.011 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1OC 9609640 RYJDWMQTTSIGQO-UHFFFAOYSA-N 457.983 5.706 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1 9666291 HSTIATLLABNYIP-UHFFFAOYSA-N 478.549 5.170 0 40 JKAB CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc1Br 9679219 MPXFNZUMJDZBAZ-UHFFFAOYSA-N 465.351 5.451 0 40 JKAB O[C@H](CN1CCCCCC1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 9783137 YWPOKGIPCWDVRZ-MUUNZHRXSA-N 474.648 7.365 0 40 JKAB Cc1ccc(Nc2nc(NCC(=O)Nc3ccc(C)c(Cl)c3)nc(Nc3ccc(C)cc3)n2)cc1 9908046 IDROFGKLGUAOSR-UHFFFAOYSA-N 487.995 5.988 0 40 JKAB CCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Br)cc2)cc1 10119458 QDXGSAUISQOSAA-UHFFFAOYSA-N 485.403 5.015 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)N(C)[C@@H](C)c2ccc(F)cc2)n1-c1ccccc1 10349300 DWZXVYVTLGQAAU-FQEVSTJZSA-N 490.604 5.606 0 40 JKAB CC(C)n1c(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)nc2cc(Cl)ccc2c1=O 10869960 GIOSKRMWIYVBLQ-IOAHRDFVSA-N 460.043 5.196 0 40 JKAB Cc1cc(NC(=O)c2ccc(Br)o2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 12441846 PXYVNUVEAVKQIY-UHFFFAOYSA-N 463.744 5.565 0 40 JKAB COc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)c3cccc(C)c3OC)c1)O[C@H]1CCCC[C@@H]21 12462960 ZVCZEKJNLGZTLU-LUICLMBMSA-N 487.596 6.419 0 40 JKAB CCOc1ccc2c(c1)C(c1ccc(OC)c(OC)c1)=NNC(c1ccc(C(C)(C)C)cc1)=N2 12486130 UYCZGEAUMWWFGE-UHFFFAOYSA-N 457.574 5.834 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)C(F)(F)F)s1 12492270 SDAAGRPUBRGFPQ-IBGZPJMESA-N 456.505 5.277 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CN[C@@H]2CCCc3ccccc32)ccc1Cl 12555699 NWYUTTDVSKOYFF-XMMPIXPASA-N 498.048 5.161 0 40 JKAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 12595047 YCNYWYSUHPXKDQ-JOCHJYFZSA-N 478.017 5.147 0 40 JKAB C[C@]12CC[C@@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5cccs5)CC[C@@]43C)[C@@H]1CC[C@H]2O 12660265 ILBQPUONEWYHNJ-MWLKXNKJSA-N 456.652 5.061 0 40 JKAB Cc1nc(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c2c3c(sc2n1)CCC3 12684696 CGSGUPYIKQQBBN-HNNXBMFYSA-N 480.684 5.596 0 40 JKAB O=C(CCSc1nc2sccc2c(=O)n1-c1ccccc1)Nc1ccc(Cl)cc1F 12775181 MMVIHDRYRQENLN-UHFFFAOYSA-N 459.955 5.361 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCN(C(C)C)C(C)C)c(C)c1 12779429 JONKYKJPCIUKMM-JOCHJYFZSA-N 494.705 5.560 0 40 JKAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1cccc2ccccc12 12803075 JFJSXRBOURCSAD-UHFFFAOYSA-N 493.610 5.039 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1 12856393 SIIPICVPUNUZEU-SFHVURJKSA-N 456.542 6.525 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccncc1 13114465 SONMJNAEHIZYNA-QHCPKHFHSA-N 490.032 5.747 0 40 JKAB O=C(COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 13148318 PVBIVBIJYSKBIC-UHFFFAOYSA-N 487.911 6.452 0 40 JKAB C[C@H](NC(=O)COc1c(Br)cc(Br)c2cccnc12)c1ccccc1 13148388 XKZKOFAXZFZXGM-LBPRGKRZSA-N 464.157 5.016 0 40 JKAB O=c1nc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc(Oc2ccc(Cl)c(C(F)(F)F)c2)[nH]1 13400835 KJXNODUWSPCTQR-UHFFFAOYSA-N 485.167 6.699 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1OC 13497680 AIEYYBIYQNTNQN-DEOSSOPVSA-N 484.643 5.203 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 13498390 RZLZDPYYYMPKAM-SANMLTNESA-N 462.615 5.523 0 40 JKAB COc1ccc2cc([C@H]3CC(c4ccc(Cl)cc4)=NN3C(=O)c3ccccc3)c(Cl)nc2c1 13552712 LYWOPFRTQVADKW-XMMPIXPASA-N 476.363 6.542 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1Cl 13564489 UEOMMGWREDPZEA-FKBYEOEOSA-N 497.776 5.462 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 13579478 WHVHNZAYNYIJLE-UCQKPKSFSA-N 463.459 5.274 0 40 JKAB CCCN1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4)c(=O)c23)C1 13601583 WSFMXFAMSCDFBG-UHFFFAOYSA-N 475.639 5.190 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 13748628 GSCIUQJEBZPKDM-QHAWAJNXSA-N 473.743 5.698 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2C23CC4CC(CC(C4)C2)C3)cc1 13945658 JNBLLOPSHIFRKQ-CWEKEAAGSA-N 472.632 7.657 0 40 JKAB O=C(CNC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ccccc1Br 14125036 LXUUUSHZRKCVMI-UHFFFAOYSA-N 466.360 5.094 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2Cl)cc1C 14154033 CMWWTXLKSZXFEX-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15998938 RRBLMQDNOVZMLU-KEZOAJOQSA-N 495.406 5.520 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccccc2OCc2ccccc2Cl)c(C)n1C[C@@H]1CCCO1 16043652 JEUVFYSJOLKWDR-NRFANRHFSA-N 481.976 5.556 0 40 JKAB COc1ccc(CCN(C)C[C@@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1OC 16045086 QKYNDHFESQJFAP-HSZRJFAPSA-N 457.655 5.332 0 40 JKAB CCOc1cc(CNCc2cccnc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16688556 CAJHDQWUAANKLI-UHFFFAOYSA-N 496.232 6.418 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccn(OCc2cccc(Cl)c2)c1=O 17149957 FRUWGUQGBDCONO-UHFFFAOYSA-N 490.787 5.420 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2F)cc1 17246500 AODMTUFJLJAUML-UHFFFAOYSA-N 487.354 5.384 0 40 JKAB O=C(C[C@H]1C(=O)N(C2CCCCC2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 19817425 KAGXZJKVICUJDO-FQEVSTJZSA-N 456.468 5.304 0 40 JKAB Cc1cccc(CN2C(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)n3c2nc2ccccc23)c1 19819440 NZSUXDGDFRCWRO-QFIPXVFZSA-N 478.474 5.480 0 40 JKAB Cc1ccccc1N1CCN(CN2C(=O)S/C(=C/c3ccc(Cl)cc3Cl)C2=O)CC1 19911647 WADCJHRIOIKIRI-UDWIEESQSA-N 462.402 5.118 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(SC)cc2)C2CCCCC2)cc1 20015510 GUWFIASVIRQIRZ-IBGZPJMESA-N 490.691 5.008 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1-c1ccc(CO)o1 20140133 HYJRMLDCDFTKJN-UHFFFAOYSA-N 458.297 6.267 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448787 NNUFAAZDEJQTJN-OALUTQOASA-N 483.033 5.231 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H](CC)c2ccccc2)S(=O)(=O)c2ccc(SC)cc2)cc1 20456303 ZVOSXNZXVIMEFE-VWLOTQADSA-N 498.670 5.270 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1cccc(OCCC(C)C)c1 20672469 UONVCVBUFFOKCX-NDEPHWFRSA-N 481.596 6.451 0 40 JKAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12 20675139 HVXGNLFMKPUFQO-FTJBHMTQSA-N 483.568 5.744 0 40 JKAB CCC[C@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)Nc3c(C)cc(C)cc3C)N2C1=O 21936216 BQCBTEZTRCIKIC-NHCUHLMSSA-N 462.619 5.521 0 40 JKAB Cc1ccc(-n2nc(CN3CCN(Cc4ccccc4)CC3)c(-c3ccccc3)c2N)cc1Cl 22037832 ROSZAEOIUJRRCS-UHFFFAOYSA-N 472.036 5.401 0 40 JKAB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc(Br)c1)c1c(ccc3ncccc13)N2 22145112 JJOLYRZELJYCTP-SIBVEZHUSA-N 481.393 6.956 0 40 JKAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 22371452 IKMUGLDWRXAWFN-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB Clc1ccc(-c2cnc(CSc3nc(CN4CCOCC4)nc4ccccc34)o2)cc1 22373350 LBFPPRINADPAOM-UHFFFAOYSA-N 452.967 5.063 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 22746196 CFZCXCJNBDMXMG-UHFFFAOYSA-N 488.421 6.406 0 40 JKAB O=c1c2ccccc2nc(SCc2ncc(-c3cccc(Cl)c3)o2)n1C[C@@H]1CCCO1 24047515 YEOQGBXAVYVSDN-KRWDZBQOSA-N 453.951 5.176 0 40 JKAB O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1nc(-c2ccco2)c(-c2ccco2)s1 25391396 FTVDSGBBIOJVJD-UHFFFAOYSA-N 469.733 6.641 0 40 JKAB O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccccc1 27023761 NYSVDOGWNMXOQD-UHFFFAOYSA-N 477.181 5.840 0 40 JKAB Cc1cccc(OCc2c(C(=O)Nc3ncc(Cc4ccc(F)cc4)s3)oc3ccccc23)c1 28295995 JJEYVIJXWGHJLO-UHFFFAOYSA-N 472.541 6.759 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)CC1 30819482 QKIFUCWJGYKFQF-UHFFFAOYSA-N 493.003 5.708 0 40 JKAB Fc1ccc(-c2nc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)no2)cc1 31628601 YKBWPIZHLGHKBS-UHFFFAOYSA-N 455.946 6.195 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1Cl 32127061 LNXGZBLUJIIFAD-UHFFFAOYSA-N 463.320 7.216 0 40 JKAB O=C(COc1cccc(-c2nnc3n2CCCCC3)c1)Nc1ccc(OCc2ccccc2)cc1 32866064 XCWJZHNYKVBLPA-UHFFFAOYSA-N 468.557 5.268 0 40 JKAB Cc1ccc(NC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccc(C)c(C)c2)cc1 32984578 BGKIDUCXMIDXBO-UHFFFAOYSA-N 490.650 6.418 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(F)cc3)cc(OCC(=O)Nc3ccccc3OC)c2c1 32985876 IISTWBGOMBEAPZ-UHFFFAOYSA-N 474.488 5.244 0 40 JKAB Cc1ccn2c(=O)cc(COc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)nc2c1 33068040 XUAHKJMBNRNWFI-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1Cl 33670936 LGNYOKPVNKWYKT-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB COc1ccc2c(c1)c(C(=O)CN1CCN(c3cccc(Cl)c3)CC1)c(C)n2Cc1ccccc1 34847931 AVRRHTJUKJNLNY-UHFFFAOYSA-N 488.031 5.665 0 40 JKAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 35227159 BKJKUXDFLNNHRO-SQHAQQRYSA-N 483.015 5.949 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2cccnc2SCc2cc(C)on2)c2c[nH]c3ccccc23)cc1 36697878 CGHZVHSCLYXRTQ-XMMPIXPASA-N 498.608 5.722 0 40 JKAB O=C(NC1CCCCC1)[C@H](/C(Cl)=C/c1ccccc1)N1CCC(Cc2ccccc2)CC1 57541675 LMKXEKMTOYJLIZ-WOEAYIBMSA-N 451.054 6.039 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 59444110 OBHPLKFIQDNQSF-UHFFFAOYSA-N 477.413 5.174 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(O)cc2)cc(Br)c1OCc1ccccc1Cl 62715943 XOLXVWGVQBZBIT-IZZDOVSWSA-N 488.765 6.048 0 40 JKAB O=c1c2sccc2nc(SCc2ccc(Br)cc2)n1CCc1ccc(Cl)cc1 71327662 BVQJWQFJOLGCJB-UHFFFAOYSA-N 491.863 6.409 0 40 JKAB COc1cccc(CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2Cc2ccccc2)c1 73686216 JAUZSSBHOLKOJX-UHFFFAOYSA-N 453.567 5.741 0 40 JKAB CCCCCCc1c(C)c2ccc(OCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c(C)c2oc1=O 79189929 XEXCAPFIBIZXNG-WIOPSUGQSA-N 482.665 5.292 0 40 JKAB biogenic O=C(NC1(c2cccc(Br)c2)CCOCC1)c1[nH]c2ccccc2c1Br 84587536 YBMNJUIUPQYJGY-UHFFFAOYSA-N 478.184 5.129 0 40 JKAB CC[C@@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)c1ccccc1 100148970 HZMGDBXWKWDBIZ-CPESWEKQSA-N 480.947 6.658 0 40 JKAB CCOc1cc(CNCc2cccs2)ccc1OCC(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 102908921 HQYAOGHGHVOZES-IBVKSMDESA-N 456.652 5.243 0 40 JKAB O=C1[C@H]2[C@@H]3C[C@H]([C@H]4C(c5ccc(Cl)cc5Cl)=NO[C@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1 103507840 UKVDKEJGRSWNGK-ZPOOQCFYSA-N 477.347 5.321 0 40 JKAB CCOc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCc1ccccc1F 107553413 GECDBKUNGLKBJR-UHFFFAOYSA-N 466.416 5.973 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 204143758 AKLZFUMVOOSHJF-UHFFFAOYSA-N 491.012 6.149 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2F)C(=O)N1Cc1ccc(F)cc1Cl 215140451 CSKCPLLALZWACL-SSDVNMTOSA-N 471.912 6.434 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 222719798 XYHIUFYIIDSLDW-SFHVURJKSA-N 469.412 5.679 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc2ccccc2c1 222765549 QFMJZNILPTXGCE-UHFFFAOYSA-N 499.419 5.658 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 223126213 DJBICCISHXNHKW-AREMUKBSSA-N 467.053 6.087 0 40 JKAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 223242288 UEHGOOWIQCLFPR-FGZHOGPDSA-N 485.451 5.028 0 40 JKAB O=C(NCCC1=CCCCC1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223351394 STKQAGODSCQZCF-PMERELPUSA-N 466.625 6.006 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223402615 STUTXHBITCBBMN-JWQCQUIFSA-N 460.002 6.476 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C)c(Cl)c2)o1 223740211 FEEITEYZAAFHBC-XZOQPEGZSA-N 469.994 5.229 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(OCC)cc2)cc1 223829222 XFQMALSNBOYTFP-SVBPBHIXSA-N 484.625 5.847 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 223853063 AAUXSUUOBJXDSU-SFHVURJKSA-N 477.432 5.629 0 40 JKAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(CSc2ccc(Cl)cc2)cc1 223884247 RDNSNJRZYCXHQH-UHFFFAOYSA-N 472.422 7.057 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 223962140 NMEVFZDKKPCXHP-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1ncc(Br)cc1Cl 223995012 BCBNADJCSDYUOE-UHFFFAOYSA-N 473.267 6.339 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 224006075 GIJNGZWBUFCARJ-INIZCTEOSA-N 497.463 5.842 0 40 JKAB COc1ccccc1Oc1ccc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)cn1 224023874 KYJORTPKBGKNPS-UHFFFAOYSA-N 484.021 5.571 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(Cl)cc1 224067500 RGVIMECVOATJHD-SANMLTNESA-N 495.088 5.907 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c(Br)c1 224183730 NNISIYWOJVENPP-RPWUZVMVSA-N 490.426 6.590 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)ccc1Cl 224376559 DDRLCQNGAWQIQC-MRXNPFEDSA-N 485.839 5.524 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224727755 VDKMNLDUEUIONQ-IBGZPJMESA-N 485.466 5.420 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 224874664 STBKNYLJAGXRLV-INIZCTEOSA-N 481.395 5.378 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)ccc1F 224891311 FUQYDHMHAFRUAO-IZZNHLLZSA-N 471.605 5.568 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccccc2)o1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 224896474 ZQHPZWKQPUWIIU-UHFFFAOYSA-N 477.486 5.990 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224924268 IXVAEEUSHVRKKM-AREMUKBSSA-N 479.020 5.056 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Br)s2)N1CCCNc1ccccc1 225034267 ZJNJBQCZIYLVHZ-VQTJNVASSA-N 473.465 5.380 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c2ccccc2O1 225394197 HEJDLJCKIFBFJM-HSZRJFAPSA-N 478.614 5.324 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 225513934 JLFJIZLRNRYUNB-AREMUKBSSA-N 497.010 5.414 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 225528578 HIHROQLXAGLWAA-RCZVLFRGSA-N 454.680 5.567 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225549887 WCQNRSKLDRYVHK-ATIYNZHBSA-N 499.655 5.611 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 225611095 BLFDKXUCGAGOHP-SANMLTNESA-N 479.020 5.194 0 40 JKAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cc(C)ccc2C)c1C 225628001 JRQGAAKJWPZANW-IZZNHLLZSA-N 475.662 5.138 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 225710321 OGNLXNRBWNFNJP-BTYIYWSLSA-N 469.840 5.911 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225917622 VLDORAHCTICHDY-FQEVSTJZSA-N 490.677 5.592 0 40 JKAB Cc1ccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)c(OCc2ccc(Cl)cc2)c1 257210336 BUEOZMLDHZCJHM-UHFFFAOYSA-N 494.794 5.109 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccc3[nH]ncc3c1)C2)C1(Cc2ccc(F)cc2)CCOCC1 257240897 HVQHAOOPBMFNTR-DQEYMECFSA-N 461.581 5.054 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2CCC[C@H](c3nccnc3Oc3ccccc3)C2)cn1 257265055 LXCWUUXBPIXPOH-FQEVSTJZSA-N 467.529 5.179 0 40 JKAB Cc1nonc1COc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1ccc3ccncc3c1)C2 257300297 RTTWMLHQESZJEA-ZEQRLZLVSA-N 468.557 5.131 0 40 JKAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)c4cccc(CN5CCCC5=O)c4)C3)n2)c1 257309379 UARYNSGWTHFEHF-AREMUKBSSA-N 467.613 5.123 0 40 JKAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)C3(c4ccccc4)CCOCC3)CC2)cc1 257320701 VYDHMCVQZKBITJ-UHFFFAOYSA-N 457.574 5.032 0 40 JKAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 408530403 KVWAGFSZNZGBFD-UHFFFAOYSA-N 479.385 5.374 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 408545857 OYYWOVWKFJDUBT-RUZDIDTESA-N 466.628 5.025 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Br)cc2C)cc1OCC 408558988 WWQIRALPACIUTD-UHFFFAOYSA-N 471.189 5.960 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1cc(C(F)(F)F)ccc1Cl 408578346 KWKSJCNBURKIAA-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB CCn1c(S/C(=C/c2cc(Cl)ccc2OC(C)C)C(=O)O)nnc1-c1ccc(Cl)cc1 408634900 XTDHGAIKDCMYRB-XDHOZWIPSA-N 478.401 6.277 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1OC 408636254 MVRUJKHPCQOKHC-UHFFFAOYSA-N 494.491 5.084 0 40 JKAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408643149 OXYBHARUXIOVDT-RDPSFJRHSA-N 450.538 6.180 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(C)c4C)C3)c2)c(C)c1 408644289 SIVYFNJFXJFYTR-JOCHJYFZSA-N 455.558 5.164 0 40 JKAB CCc1cc(Br)ccc1NC(=O)COC(=O)c1cc(-c2ccccc2)nc2ccccc12 408644417 FORASKVVISNLQO-UHFFFAOYSA-N 489.369 6.022 0 40 JKAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Oc2ccc(C(C)(C)c3ccccc3)cc2)CC1=O 408656990 ICHICUIFZGJVGY-QHCPKHFHSA-N 455.598 6.096 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc2ccccc12 408669058 WAOKXGLFXUEIHM-AJFLCOCNSA-N 487.596 6.253 0 40 JKAB Cc1ccc(C(=O)[C@H](CC(=O)c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 408683658 LWUMUNANGPZOGG-QHCPKHFHSA-N 475.393 5.908 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccccc2)cc1C 408696170 XEPAKECHLMPAGO-UHFFFAOYSA-N 460.537 6.596 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccccc2)cc1Cl 408696991 DHQAZNNJTUISLZ-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)OCC(=O)c2ccccc2)nc1-c1ccc(Cl)cc1 408698338 PHNZPSPQFJYZDL-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc2nc(SCc3ccc(F)cc3)sc2c1 408749867 JRGHTCPIFTZSSL-LHHVKLHASA-N 454.548 5.189 0 40 JKAB O=C(O)c1ccccc1C(=O)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1 408750886 SZJNTKVFVWCTSY-UHFFFAOYSA-N 470.575 6.692 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3c(C)n(Cc4ccccc4Cl)c4ccccc34)S2)cc1 408776897 RTFVHYCVMULLST-PRLWALMFSA-N 488.056 6.813 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)S2)cc1 408782370 GIIFZSBGFIFSPT-LWUPDDLQSA-N 450.991 6.081 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc([C@H](C)Oc2ccc(Cl)cc2Cl)o1 409015246 OJPPQEVWACWYSZ-LBPRGKRZSA-N 452.363 5.810 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)N(C)C2=S)cc1 409038041 DHUUEABKILJYHV-JLPGSUDCSA-N 488.609 5.586 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409079926 KEGUNCIAMHUTCY-UHFFFAOYSA-N 471.022 5.349 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccc(Cl)cc2)cc1 409083463 AQJXRDSFUMDDDQ-HDICACEKSA-N 455.027 5.778 0 40 JKAB CCCc1sc2nc(SCc3cccc(F)c3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409109525 GQNGCKSWWXZLJA-UHFFFAOYSA-N 459.011 6.793 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 409121014 XIDDIRQPHNLQFA-UHFFFAOYSA-N 450.604 5.393 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O)Nc1ccc(Br)cc1 409153154 HIFIDYYZSZLTFM-UNOMPAQXSA-N 483.343 5.384 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O 409164480 JDDQEPKHTXTALX-HZHRSRAPSA-N 472.566 5.557 0 40 JKAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl 409180296 XYPSCWQRLABKRQ-UHFFFAOYSA-N 476.710 5.279 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1OC 409374466 QJCBECZHVPQQQV-HMAPJEAMSA-N 482.602 5.474 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 409385673 CDITVPVTISXZBW-UHFFFAOYSA-N 468.594 5.306 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)c(C)c1)c1cc(C)cc(C)c1 409389147 MLZGQGDVRKLDLR-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409411367 HCIPSQHGTLKTFI-UHFFFAOYSA-N 450.966 5.172 0 40 JKAB COc1ccc(OC)c(CCc2nc(CC(C)C)c(-c3ccc(Br)cc3)cc2C(=O)O)c1 585265570 SYAHJXYCGAZUHU-UHFFFAOYSA-N 498.417 6.210 0 40 JKAB CCc1nccn1CCCOc1cccc(CN2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)c1 585271566 APHOVSJJNLYJRD-NDEPHWFRSA-N 498.067 5.282 0 40 JKAB COc1ccc(CC(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)cc1C 643568969 HJZFULFBBKSPHV-UHFFFAOYSA-N 484.684 6.936 0 40 JKAB Cc1cccc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@H]3c3ccccc3)CC2)n1 2037978290 NKFMUHIYANSBCA-MUUNZHRXSA-N 454.618 5.102 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(O)[C@@H]5CC[C@]43C)[C@H]2C1 2332242357 JJSDHHVSUCIJHN-HEAPHBBQSA-N 456.667 6.167 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 879312 YBEHBNBHSKALSO-FQEVSTJZSA-N 471.626 5.565 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1Cl 901125 CWMYTHRFIPYPFZ-GFCCVEGCSA-N 467.900 5.944 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(O)cc1 922528 CBWCGOGODVAOEJ-HHHXNRCGSA-N 492.641 5.224 0 40 JKAB Cc1cc2cc(CN(Cc3ccco3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1Cl 931569 NDPVFZCFZAGJGQ-QGZVFWFLSA-N 466.006 5.721 0 40 JKAB CCCc1nc2sc3c(SCC(=O)Nc4ccccc4OC)ncnc3c2c2c1CCCC2 1237576 CRYQBMMGROGFER-UHFFFAOYSA-N 478.643 5.810 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc(Br)o1 1251554 KQWXCLZRLRYOMN-UHFFFAOYSA-N 467.706 6.909 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 1331807 NKBAHTWYQSEOAL-MUUNZHRXSA-N 468.622 5.686 0 40 JKAB O=S(=O)(c1ccc(F)cc1)n1ccc(-c2cccc(OCc3ccc(Cl)cc3Cl)c2)n1 1390021 HJBNXTYAPIVNOR-UHFFFAOYSA-N 477.344 5.812 0 40 JKAB aggregator CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 1418616 LWHOVUMMAJBSBF-MHZLTWQESA-N 496.567 5.163 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCCOc1ccccc1Cl 1742766 WLGGEIQZKZZBBI-UHFFFAOYSA-N 453.369 6.620 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2c1cc(NS(=O)(=O)c1ccc(C)cc1)c1ccccc12 1773930 YSNLVVIAHLNTPF-UHFFFAOYSA-N 485.561 6.539 0 40 JKAB O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2ncnc3sc4c(c23)CCCC4)C1=O 1801817 GFWRUVSJQIIHNC-SFHVURJKSA-N 455.580 5.023 0 40 JKAB COC(=O)c1c(NC(=O)COc2cc(C)ccc2C(C)C)sc2c1CC[C@H](C(C)(C)C)C2 1944547 BVYPSTYLBQEPSS-KRWDZBQOSA-N 457.636 6.135 0 40 JKAB COc1ccc(-c2nc(C(=O)NCc3ccc(C)cc3)cc3c2[nH]c2ccccc23)cc1OC 2120417 DXLGMFHSTZRTFB-UHFFFAOYSA-N 451.526 5.639 0 40 JKAB biogenic Cc1c(OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)ccc2c(-c3ccccc3)cc(=O)oc12 2150033 ZEPHNJVZDCJDLZ-SANMLTNESA-N 485.536 5.625 0 40 JKAB biogenic Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccc6ccccc6c5)nnc23)CCC4)cc1 2211731 VMXYYCAUSBHBGG-UHFFFAOYSA-N 494.645 6.338 0 40 JKAB COc1ccccc1-c1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1 2225186 QBGFVBFQWKZLEX-UHFFFAOYSA-N 452.377 5.998 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 2406547 XYUAHXKWAMVSPB-HXUWFJFHSA-N 481.961 5.399 0 40 JKAB C=Cc1ccc(COc2ccc3c(=O)c(-c4ccc(OC)cc4)c(C(F)(F)F)oc3c2)cc1 2410557 ZYAPERJDSYEZMU-UHFFFAOYSA-N 452.428 6.709 0 40 JKAB biogenic Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ncnc32)cc1 2454384 LZOGDAUZIRUARH-UHFFFAOYSA-N 477.899 5.527 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)NCCC3=CCCCC3)nnc2-c2cccnc2)cc1 2644559 KZVNBQRRPNIDAT-IBGZPJMESA-N 477.634 5.215 0 40 JKAB CCCCOC(=O)c1ccc(N[C@@H](NC(=O)c2cccs2)C(=O)c2ccc(C)cc2)cc1 2672391 KAODNTIUFGALFU-QHCPKHFHSA-N 450.560 5.064 0 40 JKAB Cc1cccc(N2CCN(c3c(S(=O)(=O)c4ccccc4)cnc4ccccc34)CC2)c1C 2694043 UITQFMGQBQQLSX-UHFFFAOYSA-N 457.599 5.011 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)n2)cc1 2741576 AUQCPAMTLSBNJS-UHFFFAOYSA-N 455.970 7.239 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)c3ccccc3n2)c(C)c1 2742218 MMMZHHAMVSTUJO-UHFFFAOYSA-N 498.648 7.276 0 40 JKAB Cc1cc2nnc(SCC(=O)Nc3cccc(-c4nc5ccccc5s4)c3)n2c2ccccc12 2890731 GKCIFNTVDIOTHD-UHFFFAOYSA-N 481.606 6.198 0 40 JKAB CCCCc1ccc(N[C@H](CC(=O)c2ccc(C)cc2)c2ccc(Br)cc2)cc1 3170621 SCXNKZUANDPUNR-RUZDIDTESA-N 450.420 7.526 0 40 JKAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1cc(Cl)c(Cl)cc1Cl 3241980 NKQMUOHUDLFKNG-UHFFFAOYSA-N 475.715 6.251 0 40 JKAB O=C(COC(=O)c1oc2ccccc2c1CSC1CCCCC1)Nc1ncc(Cl)cc1Cl 3297526 IXARKUFXQIELRE-UHFFFAOYSA-N 493.412 6.496 0 40 JKAB COc1ccc(-c2cc(C(=O)OCc3c(F)cccc3Cl)c3ccccc3n2)cc1OC 3318780 IPQOMPCTGSCWIS-UHFFFAOYSA-N 451.881 6.069 0 40 JKAB CCOc1cc(C(=O)N(CC(C)C)c2nc3cc(C)cc(C)c3s2)cc(OCC)c1OCC 3351352 PPKUOVGGECZSSX-UHFFFAOYSA-N 470.635 6.412 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)sc(C(C)=O)c1C 3406985 ZGOAKHWPCFHMTR-UHFFFAOYSA-N 493.657 5.143 0 40 JKAB CCC[C@H](CNC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(Cl)cc1Cl 3450889 PNCUPKHIUAPYOK-QGZVFWFLSA-N 487.427 6.210 0 40 JKAB CC1(C)O[C@@](C)([C@H](OC(=O)c2ccc(Br)cc2)C2CCCCC2)CC[C@@H]1C(=O)O 3845888 ZEUOHNFKJGAXCN-DNVFCKCGSA-N 467.400 5.603 0 40 JKAB C(=c1/c(-c2ccccc2)nn2c1nc1ccccc12)\[C@H]1C(c2ccccc2)=NN2c3ccccc3N[C@@H]12 4107406 UEUUCWMOVICBNK-FKWIKQGMSA-N 478.559 5.341 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3C[C@@H](F)[C@@]2(O)C1 4804293 FPKAKGMAUFANQP-BSMCXZHXSA-N 464.706 7.102 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2cccc(Cl)c2)c(OC)c1 6136502 ZJJZQFUHGDPCRF-UHFFFAOYSA-N 496.976 5.041 0 40 JKAB Nc1c(C(=O)c2ccc(Cl)cc2)sc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c12 8382589 AEHSZOOOPNQTFC-UHFFFAOYSA-N 458.945 7.236 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2nc(SCc3ccccc3)nc2N1 8591568 KZWOASSUTVABAT-OAQYLSRUSA-N 459.600 5.560 0 40 JKAB aggregator O=C(CSc1nc(-c2ccc(F)cc2)[nH]c1-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2 8594700 UBRJVSQYQSNKAO-UHFFFAOYSA-N 465.481 5.481 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 8609550 KYPYHJPWOTYWIO-UHFFFAOYSA-N 476.602 5.293 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccccc3OC)no2)cc1 8612691 DBTSMXDXVKNLBP-UHFFFAOYSA-N 499.596 5.608 0 40 JKAB COc1ccccc1OC[C@H](COC(=O)Nc1ccc(C)cc1)OC(=O)Nc1ccc(C)cc1 8653210 OMGPDNGMOPJEIW-JOCHJYFZSA-N 464.518 5.557 0 40 JKAB COc1cc(C)c(NC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)cc1OC 8703872 DNLAWLONJDHTLA-UHFFFAOYSA-N 470.635 5.586 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1Br 8832266 FIXVCVDVGYXGHR-QPJJXVBHSA-N 451.147 6.976 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4)nc3c2)c(F)c1F 8833269 FSTOUWNXMPUOHC-UHFFFAOYSA-N 475.423 5.187 0 40 JKAB O=C(CSc1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)cs1)Nc1ccc(Cl)cc1 8852471 CKFXMIOGUORGGJ-UHFFFAOYSA-N 485.940 5.727 0 40 JKAB O=C(Cn1c(CSc2ccccc2Cl)nc2ccccc21)Nc1cccc(C(F)(F)F)c1 8855348 RDSRBZQKNFGOGZ-UHFFFAOYSA-N 475.923 6.640 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc([C@@H](C)CC)cc2)CC1=O 8871320 ZRFOZOGPUBOCEK-UPVQGACJSA-N 497.639 6.548 0 40 JKAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Oc1ccccc1-c1nc2ccccc2s1 8881353 NDKZCAODDYLUKW-UHFFFAOYSA-N 457.960 5.386 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3cc(C)ccc3C)c3cc(Br)ccc32)c1 8927742 MJGLETKWHLWCKM-HHHXNRCGSA-N 492.413 5.690 0 40 JKAB O=C1[C@@]2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)[C@]1(c1ccccc1)C[C@@H]2c1ccccc1 9057184 BVMDBHAZWKSPEE-ZHVXKKCRSA-N 488.630 8.244 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c1 9185555 BYUDYHWZQWGXMO-GMAHTHKFSA-N 469.766 6.353 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O)Nc1ccccc1 9234050 BDHRMQJXOPZXMK-WOJGMQOQSA-N 473.337 5.928 0 40 JKAB CN1CCN(C(=O)c2ccc(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)cc2)CC1 9311277 BDKAHARTKXUXPO-UHFFFAOYSA-N 457.965 5.081 0 40 JKAB O=C(O/C(=C\c1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1)c1ccccc1)c1ccccc1 9327465 XBCHGXVUMFHZRM-IMRQLAEWSA-N 499.397 7.747 0 40 JKAB COc1ccc(C(=O)CSc2cc(C(C)(C)C)nc3c(-c4ccccc4)c(C)nn23)cc1OC 9346194 XKMQRWFNSUCABT-UHFFFAOYSA-N 475.614 5.994 0 40 JKAB CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)n1Cc1ccccc1)N(C)C 9375647 XPSZYWZSXOZIBU-HFZDXXHNSA-N 499.684 6.125 0 40 JKAB FC(F)(F)c1ccc(NC(=S)N2CCn3cccc3[C@H]2c2ccc(Cl)cc2Cl)cc1 9391148 DGCKXROALJKBEZ-LJQANCHMSA-N 470.347 6.616 0 40 JKAB COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cc(-c2cccs2)nc2ccccc12 9404712 AHQHLBIVNMSUNI-UHFFFAOYSA-N 470.575 6.731 0 40 JKAB COc1cc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2ccc(C)cc2)cc(OC)c1OC 9427449 KPCDRBCQNBSOMJ-UHFFFAOYSA-N 472.541 5.018 0 40 JKAB CCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@@H](C)C3)cc21 9435784 IONSUDRYKTWKKR-IYBDPMFKSA-N 477.001 5.129 0 40 JKAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1Nc1ccccc1)c1cccc2ccccc12 9508230 AFOWXVQJQKAXBN-UHFFFAOYSA-N 480.593 5.570 0 40 JKAB CCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3ccc(O)cc3C)ccc2c1=O 9531892 ZOBATTVXXTVSTA-UHFFFAOYSA-N 475.497 5.324 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(COc3ccccc3F)n2-c2ccccc2)c1C 9634624 ONJXSEJRJLZXCJ-UHFFFAOYSA-N 494.592 5.025 0 40 JKAB COc1cccc(-c2nc(-c3ccc(Cl)cc3)c(SCC(=O)NCc3ccco3)[nH]2)c1 9674126 OYYSBMZMRCHDNR-UHFFFAOYSA-N 453.951 5.407 0 40 JKAB O=c1c(Cl)c(N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1ccc(C(F)(F)F)cn1 9789061 FGGACEZUXDVQAW-UHFFFAOYSA-N 491.926 5.293 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 9797107 LAWSHANGHFUQBN-UHFFFAOYSA-N 487.647 5.165 0 40 JKAB Cc1cc(C)cc(Nc2nc(Nc3cc(C)cc(C)c3)nc(N[C@H](C)C(=O)Nc3ccccc3F)n2)c1 9933793 YXSCPZBXSDKPKZ-HXUWFJFHSA-N 499.594 6.171 0 40 JKAB CCOc1cccc2sc(N(Cc3ccco3)C(=O)CCCS(=O)(=O)c3ccccc3)nc12 10527503 BKGTVBNEGKNJIC-UHFFFAOYSA-N 484.599 5.075 0 40 JKAB C[C@@H](NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccc(S(C)(=O)=O)cc1 10968163 UDNOFWRGSITIFF-MRXNPFEDSA-N 460.020 5.527 0 40 JKAB COc1ccc(-c2cc(-c3ccc(F)cc3)c3c(N)c(C(=O)Nc4ccc(C)cc4)sc3n2)cc1 12250516 FOVAXDZDFIGGLZ-UHFFFAOYSA-N 483.568 6.921 0 40 JKAB COc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1OC 12321038 WFOVCGSBMGTVGH-SQJMNOBHSA-N 469.368 6.561 0 40 JKAB COc1ccc(Cl)cc1/N=c1\oc2c(OC)cccc2cc1S(=O)(=O)c1ccc(C)cc1 12437485 BNWLRBQATVLIQA-LCUIJRPUSA-N 469.946 5.477 0 40 JKAB CCOc1ccc(-n2c(SC[C@@H]3CCC(=O)N3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 12557502 ZMWYWDVGRFTMJO-IBGZPJMESA-N 450.608 5.001 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 12568843 VXXJMGYCVPMTNW-UHFFFAOYSA-N 499.036 5.192 0 40 JKAB Cc1ccc(C(=O)[C@H](C)Sc2nnc3n(-c4ccccc4C)c(=O)c4ccccc4n23)cc1 12591963 IULDAGKPHVMPIN-SFHVURJKSA-N 454.555 5.014 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\Nc3ccc(SC(F)F)cc3)c3ccccc3C2=O)cc1C 12651919 CMAVXDOSCMNVEZ-HMAPJEAMSA-N 450.510 6.258 0 40 JKAB O=C(/N=c1/scc(-c2ccc(-c3ccccc3)cc2)n1CCc1ccccc1)c1ccccc1 12658729 IQPOHCXVSSMELB-NVQSTNCTSA-N 460.602 6.867 0 40 JKAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)[C@H](C)CC 12749178 HSMSGFSURYHMED-KDURUIRLSA-N 480.634 5.240 0 40 JKAB CC(C)n1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2cc(Cl)ccc2c1=O 12768666 RNEIPUGFGOMROU-QGZVFWFLSA-N 478.017 6.417 0 40 JKAB CCOC(=O)c1cc(Cl)c(OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c(Cl)c1 12771763 PFHGIWLSASYVOL-UHFFFAOYSA-N 451.306 5.136 0 40 JKAB O=C(Nc1ccccc1)N1CCC(C(=O)N(CCc2cccs2)Cc2cccs2)CC1 12809874 ZRUKPUIWQAZPSM-UHFFFAOYSA-N 453.633 5.325 0 40 JKAB Cc1ccc(C(=O)[C@H]2CN(C)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)c2ccc(C)cc2)cc1 12954397 INDKDCSHSMWSOF-ICDZXHCJSA-N 466.408 6.595 0 40 JKAB CC(C)CCn1c(SC[C@@H]2CSc3nnc(-c4cccnc4)n32)nc2cc(Cl)ccc2c1=O 12979510 LCFWVEYLGMBCDS-QGZVFWFLSA-N 499.065 5.189 0 40 JKAB Cc1csc(SCc2ccccc2C(=O)OCCOc2cc(Cl)ccc2Cl)n1 13076219 AQCMGGJJINSZKD-UHFFFAOYSA-N 454.400 6.286 0 40 JKAB Cc1ccc(NC(=O)NC(NCCc2ccc(Cl)cc2)NC(=O)Nc2ccc(C)cc2)cc1 13150303 VUDDNOWGMDELMK-UHFFFAOYSA-N 465.985 5.016 0 40 JKAB C=CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C 13423838 GCBRMQBKDTZVIT-NAPNFDDOSA-N 472.666 5.855 0 40 JKAB biogenic,in-vitro CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13497589 YTHGAXWSUCCKIX-VWLOTQADSA-N 464.587 5.228 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13500903 HETFMJFEHLGNQM-DEOSSOPVSA-N 474.609 5.465 0 40 JKAB CCCCn1c(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)nc2cc(S(N)(=O)=O)ccc21 13525269 LTFDYXHOQCKSIQ-UHFFFAOYSA-N 499.658 5.314 0 40 JKAB CN(C)c1ccc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)n2C2CCCC2)cc1 13562281 FRYHXVXGOMTOCV-UHFFFAOYSA-N 455.027 6.115 0 40 JKAB Cc1ccsc1-c1nnc(SCC(=O)c2ccc(Cl)s2)nc1-c1sccc1C 13566503 OJUKMEBWQJREKE-UHFFFAOYSA-N 464.062 6.635 0 40 JKAB CC[C@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712357 MCTOUQJAFYGIKZ-HSZRJFAPSA-N 489.062 5.816 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)ccc1OCCOc1ccc(C)cc1 13896607 PLBBTPIYWODWTG-KRWDZBQOSA-N 476.598 5.551 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3cc(C)ccc3OC)[C@H]2c2ccccc2OC)cc1 14119091 HFHHOUDLBTYTTB-WXVAWEFUSA-N 474.557 5.144 0 40 JKAB O=C(CSC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC(C(=O)N2CCCCC2)CC1 14182743 RIPSZQRVLGXZEY-UHFFFAOYSA-N 472.601 5.039 0 40 JKAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nc(-c2ccc(C)cc2)n[nH]1 14184951 HUADHHPCTUXFRF-UHFFFAOYSA-N 450.486 5.319 0 40 JKAB O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1sc2cc(Cl)ccc2c1Cl 14272274 IOLZTWDBFMVNTP-UHFFFAOYSA-N 453.350 6.946 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)c(F)c1F 14272378 GCUCFOUJJWHUJZ-UHFFFAOYSA-N 458.411 6.237 0 40 JKAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1sc2ccccc2c1Cl 15911045 MMTKQSDSPUVJIE-GOSISDBHSA-N 499.375 6.336 0 40 JKAB C[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1 15947673 XFLCFVRGFDABGL-FYSMJZIKSA-N 474.626 6.819 0 40 JKAB Cc1cc(S(=O)(=O)c2ccc(OC(=O)CC3CCCC3)c(C)c2)ccc1OC(=O)CC1CCCC1 16043934 VSPUIJOGNVWCEY-UHFFFAOYSA-N 498.641 6.108 0 40 JKAB O=C(c1cccc(Cl)c1)N1CCC(CCCC2CCN(C(=O)c3cccc(Cl)c3)CC2)CC1 16398787 UODNQPVGCJWKNE-UHFFFAOYSA-N 487.471 6.568 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3F)n2-c2ccc(Cl)cc2)cc1 16788811 AJGOSEQSPWKUII-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB COc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nnc2-c2cccc(OC)c2)cc1 16789136 XBVMEPLBCHZZAG-UHFFFAOYSA-N 459.615 6.541 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(F)cc3F)nccn2n1 16842406 IWMYNLPDPOCCAD-UHFFFAOYSA-N 468.529 5.584 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4cccc(Cl)c4)no3)nc3ccsc3c2=O)cc1 16843033 KXHHZADORCDNFS-UHFFFAOYSA-N 497.001 5.842 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc2c(-c3ccccc3)csc2c1=O 16844979 TVZTWLZDWMRARU-UHFFFAOYSA-N 499.617 6.185 0 40 JKAB C[C@@H](CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)Nc1ccccc1 17214227 YILFDYHDKCFLPX-VWLOTQADSA-N 465.593 7.413 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2c[nH]c3ccccc23)cc1 17315175 YAPDUNCDHCLHAT-UHFFFAOYSA-N 483.597 5.854 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCCC4)n3)cc2)cc1OCC 17315504 YHHKZPIJSOGQLZ-UHFFFAOYSA-N 475.593 5.569 0 40 JKAB Cc1ccc(NC(=O)Nc2nnc(C(C)C)s2)cc1NC(=O)Nc1nnc(C(C)C)s1 18193771 YNCKWFNXQGFBNJ-UHFFFAOYSA-N 460.589 5.233 0 40 JKAB CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1N(Cc1ccccc1)Cc1ccccc1 19792130 QOASALBQKCVHIH-UHFFFAOYSA-N 454.526 5.405 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(Cl)c(Cl)c1 19818225 RMBDATDCKXFIQH-RTWAWAEBSA-N 474.388 5.505 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(C(C)C)cc2)cc1 19856844 QLWGPVABNCOGHY-UHFFFAOYSA-N 490.547 5.971 0 40 JKAB Cc1nn2c(nnc3c(=O)n(-c4ccc(Cl)c(C(F)(F)F)c4)ccc32)c1-c1ccc(F)cc1 19962697 QDFDKECNBIORMG-UHFFFAOYSA-N 473.817 5.215 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)Nc1cc(-c2ccc(CO)o2)ccc1Cl 20151089 MIVNDKDWFIHNDA-YRNVUSSQSA-N 487.861 7.023 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1Br 20195574 LCYSCQODNWFDLR-UHFFFAOYSA-N 472.195 5.580 0 40 JKAB C[C@@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 20460191 FRVZAMZCOPAEQZ-OAHLLOKOSA-N 481.376 5.205 0 40 JKAB CCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1ccccc1Cl 22110761 IEMYAQPQGYKARW-UHFFFAOYSA-N 467.982 5.377 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccc(C(C)C)cc2)cc1 22275769 ASPLJYNIUFTDNV-UHFFFAOYSA-N 472.610 6.106 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](CC(C)C)c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 22428246 HJRPBIWWNAEOHK-AREMUKBSSA-N 494.657 5.357 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C1=O 22532748 ZXMAQVWJQVIJPQ-ZKBLBJRCSA-N 451.953 6.072 0 40 JKAB CCCCOc1cccc(C(=O)Nc2cc3nn(-c4ccc(CCCC)cc4)nc3cc2C)c1 22563297 FRVGKXYKUOWQNV-UHFFFAOYSA-N 456.590 6.503 0 40 JKAB Cc1nc2cc(C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2n1-c1ccccc1 25423616 NIIIIDASDNCXIK-UHFFFAOYSA-N 477.520 5.922 0 40 JKAB Cc1ccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Sc2ccccc2)cc1 28292861 RVRXZSFJGQVJRN-UHFFFAOYSA-N 457.624 6.789 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C)cc2C)cc1 28373972 DAUZGRNREPQOBM-UHFFFAOYSA-N 472.614 5.604 0 40 JKAB COc1ccc(NC(=O)Cc2cccs2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 28495247 HEBFCZMGDJXYOD-UHFFFAOYSA-N 471.387 5.046 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3nc(-c4ccc(CNC(C)=O)cc4)cs3)c(C)o2)cc1 29312565 QDIBMLQKPDZPRN-UHFFFAOYSA-N 491.569 5.188 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1 32116677 SNZGMRZRLTUYMT-SFHVURJKSA-N 473.598 6.416 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1 32676223 BCJBTZRIHMCVEG-IBGZPJMESA-N 497.016 5.258 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccccc2)c1 32691179 QDZNXZXPEYAWIW-UHFFFAOYSA-N 450.567 6.127 0 40 JKAB C[C@H](C(=O)Nc1ccccc1Cl)S(=O)(=O)Cc1cn(-c2ccccc2)nc1-c1ccccc1 32796884 GOQCFYWUWGWZKM-GOSISDBHSA-N 479.989 5.135 0 40 JKAB Cc1nc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4Cl)c3)ccc2o1 32819510 FGLIHNUYIQIOKA-UHFFFAOYSA-N 476.341 5.496 0 40 JKAB COc1ccc(C)cc1NC(=O)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1 33026433 KGQSHSDXXALPLB-UHFFFAOYSA-N 480.977 5.601 0 40 JKAB C[C@@H]1CC[C@@H](C)N1[C@@H]1CCCN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)C1 40149321 UHEKSDAEVXTPOK-VAMGGRTRSA-N 497.734 5.094 0 40 JKAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1 40717983 FDWXQRYKRMEUBO-UHFFFAOYSA-N 475.328 5.129 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1 44903420 QRCCYWUXUBSYSF-FQEVSTJZSA-N 466.603 5.634 0 40 JKAB COc1ccc(CCNC(=O)c2cc(-c3sc(-c4cccc(Cl)c4)nc3C)n[nH]2)cc1OC 48986649 TZZNQNYJDYMWFQ-UHFFFAOYSA-N 482.993 5.152 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)cc1 57317222 FCXGXOVXLHWPLC-UHFFFAOYSA-N 487.600 5.089 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)c1 57487968 YRUDZGVXZGXKMW-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642251 CKVUKAFRPKLCTQ-DEOSSOPVSA-N 474.609 5.383 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccc(NC(=O)c2cccs2)c1 59294233 PFWCWJCPKQIXTO-UHFFFAOYSA-N 459.365 5.559 0 40 JKAB C[C@H]1CCCCN1c1nc(Nc2ccccc2F)nc(SCC(=O)Nc2ccc(F)cc2)n1 59639402 PYLBONQCMGDPCN-HNNXBMFYSA-N 470.549 5.003 0 40 JKAB O=c1c2sccc2nc(SCc2ccccc2C(F)(F)F)n1Cc1ccccc1F 67259922 NUCVYBBQLPLNDC-UHFFFAOYSA-N 450.482 5.957 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O 67689364 RQCMOBCNLSJVNT-UHFFFAOYSA-N 483.943 5.846 0 40 JKAB Cc1cccc(-n2c(S[C@@H](C)C(=O)Nc3ccnn3C(C)C)nnc2-c2c[nH]c3ccccc23)c1 79212573 FQGKELKTZOXIEI-SFHVURJKSA-N 485.617 5.621 0 40 JKAB O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCSC[C@H]1CN1CCCCC1 90701419 WFPJXUZMILSUMY-QGZVFWFLSA-N 454.480 5.158 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 96398763 XNWBWOUSSPMZIB-QBXNEHLRSA-N 471.340 6.381 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1c1ccccc1C 100031723 KQELEKXJYCZBQF-NYULUDCUSA-N 487.625 5.420 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCN(c2cccc(C(F)(F)F)c2)CC1 102184512 SYGKXWVQUUEUNA-WZGNDQMWSA-N 485.388 5.478 0 40 JKAB CCCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc1OCC 106696540 HMWLLEUELCYQQL-UNOMPAQXSA-N 494.382 6.012 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1NC(=O)c1ccccc1F 108268773 RSFARJOTPLILQG-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB CC(C)Cc1nc(CSc2nnc(COc3ccccc3F)n2[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)no1 109011488 QDTRFTUZTGDZPR-CADBVGFASA-N 485.629 5.867 0 40 JKAB COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 139117296 PQAUDOMCTBYEKQ-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1F 214611173 WZZGZNXZRDQJAC-ZVHZXABRSA-N 463.530 5.958 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSc3ccc(Cl)cc3)c(Cl)c2)cc1 216244557 SSHYHLBJGAOIJN-UHFFFAOYSA-N 495.453 5.625 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 222508025 YVNOIMGPWMWVMF-NRFANRHFSA-N 467.462 5.559 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 222845319 JZHYJFRSAGJWSQ-HSZRJFAPSA-N 477.070 5.553 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222920309 OTRLFSSQOBSVQY-SFHVURJKSA-N 487.402 5.799 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223288823 HCFXSIZYJALXBT-RLWLMLJZSA-N 463.021 5.437 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 223327844 JSTNMZZJQHCYEG-SFHVURJKSA-N 493.475 6.003 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(CC)cc1 223364841 HQCBLONNJKTGIE-QGZVFWFLSA-N 465.421 5.268 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 223419830 ZALRUGRFQSUAQJ-FCHUYYIVSA-N 480.630 5.436 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1C 223427941 CWXPULLOJHHREG-LJQANCHMSA-N 471.022 5.865 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223731020 HDIPCYZJUZXWBU-SANMLTNESA-N 497.466 5.929 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 223809815 QWAABAVNPCIKQD-QFIPXVFZSA-N 483.024 5.575 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1NC(=O)C(C)C 223930336 PDRVJRFGHLBTSM-UHFFFAOYSA-N 498.714 6.272 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223987727 MJYNVEKLFGXFPB-ZEQRLZLVSA-N 489.004 5.056 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)cn2)C1 224018139 HXEVLNFGGBXYQK-RTBURBONSA-N 473.086 5.252 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 224115792 IKZZONCAEPXQRA-LJQANCHMSA-N 487.482 5.837 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 224153637 DOLSGHJZFJJNON-SANMLTNESA-N 463.021 5.357 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)c1 224221434 XRPOWGNGYJWHIF-JWQCQUIFSA-N 468.582 5.144 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)c1 224316233 WEJGDYUIWLMKEJ-DQEYMECFSA-N 469.566 5.834 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 224354641 QWKAONXRNKZSHJ-HHHXNRCGSA-N 460.593 5.233 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224361305 NBLULFBZNUSYMH-CLJLJLNGSA-N 491.035 6.965 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1 224396087 VBIJHPMIXDNQOE-HXUWFJFHSA-N 487.880 5.824 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 224670349 IDLNGTZVXHGMPJ-IBGZPJMESA-N 471.041 5.492 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224750824 SVUWUWTUNYDZRC-OAQYLSRUSA-N 471.041 5.510 0 40 JKAB Cc1cc(Cl)ccc1N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)S(C)(=O)=O 224769168 FOBYXFOVMAZBBH-UHFFFAOYSA-N 491.440 5.241 0 40 JKAB CCc1cccc(C)c1N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 224843309 SKGPSXUKDQVWOH-UHFFFAOYSA-N 464.587 5.642 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)c1 224846436 XPQMCWZYQXFGQD-UIOOFZCWSA-N 470.598 5.375 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 224905135 NZXYDSUVONLAKY-GOSISDBHSA-N 493.500 6.093 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224931297 CHYQAWYTVZZNLU-HHHXNRCGSA-N 492.660 5.532 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)cc1NC(C)=O 225324257 TWTXSZVSQYFRIH-FTJBHMTQSA-N 489.645 5.532 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 225331924 BBPVOTINSAEPDP-OAQYLSRUSA-N 493.431 5.031 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 225431125 KGKVMVQNQHDKPR-VWLOTQADSA-N 497.010 5.414 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 225529017 OIQGZGGVMOOFEI-XXBNENTESA-N 461.071 5.604 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)c(C)c1 225545217 XTSYGVVGGKJAOM-XXBNENTESA-N 489.454 5.167 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225556289 IEJVRVFIPISIBN-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB C[C@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCCC3)cc2)C1 225556366 YDNORQLKTUMSMS-FQEVSTJZSA-N 489.487 6.945 0 40 JKAB COc1cccc(-c2noc(CCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1 225825555 AOUPGSQIEDWRAC-UHFFFAOYSA-N 459.346 5.354 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(OC(C)C)cc3)cc2)S(C)(=O)=O)c1 225867932 LMBILJXIJBLVPE-UHFFFAOYSA-N 466.603 5.309 0 40 JKAB C[C@H](OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 245265320 FXGYCEHJUKBNQH-JNSBCPHESA-N 488.600 6.231 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc1 254764588 GIPQKQDXFWWYEE-UHFFFAOYSA-N 495.995 5.180 0 40 JKAB Cc1cc(OC[C@]2(CC(N)=O)CCCN(C(=O)C3(c4ccc(F)cc4)CCCC3)C2)ccc1Cl 257203604 AQVKPDQUQIQCKZ-SANMLTNESA-N 487.015 5.163 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2ccc(C)c(Cl)c2)cc1 260793377 OKVLZGUQJIACGO-FQEVSTJZSA-N 471.022 5.072 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N[C@H](C)C(C)C)cc1 260892641 BKSKTDLHKMBUEY-HXUWFJFHSA-N 485.049 5.818 0 40 JKAB Cc1cccc(NC(=O)COc2ccc([C@H]3SCC(=O)N3c3ccc(Cl)cc3)cc2)c1 408558474 RKTVCOGBNSBZBC-XMMPIXPASA-N 452.963 5.445 0 40 JKAB CCc1s/c(=N\C(=O)c2ccc(Cl)cc2Cl)n(CC)c1-c1ccc(Cl)c(Cl)c1 408564051 XHMWLWFQPFRKGA-QQTULTPQSA-N 474.240 7.154 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)N1CCCCC1 408588090 CCZRDYRIUITXIO-UHFFFAOYSA-N 461.893 5.177 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)c2ccc(C)c(Cl)c2)cc1 408612250 UPZATBXCVCQYHI-OAQYLSRUSA-N 485.049 5.290 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1cc2ccccc2o1 408618597 LERMSMOOPUTYGE-UHFFFAOYSA-N 494.878 6.158 0 40 JKAB Cc1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1Br 408632391 FLCTVIDPKINUGG-DHDCSXOGSA-N 450.745 5.414 0 40 JKAB CCn1c(S/C(=C\c2cc(Cl)c(OC)c(OC)c2)C(=O)O)nnc1-c1ccc(Cl)cc1 408634247 SSZASMQKQAYUCS-BOPFTXTBSA-N 480.373 5.507 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 408680873 SBUUGFWLTOSFQV-JOCHJYFZSA-N 458.967 5.245 0 40 JKAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408705578 IXXDONKVTITLIL-QGZVFWFLSA-N 487.021 5.844 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(N)=O 408801136 UDFWKUBCZXRMBI-UKZSEROLSA-N 494.637 5.003 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCC(=O)Nc2c(C)cccc2C)=N1 408987252 FJOIEXURMVNTII-SANMLTNESA-N 484.625 5.588 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)Cc2c(Cl)cccc2Cl)cc1 409006101 LWYFGVUFUWOQBR-SFHVURJKSA-N 491.440 5.370 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)Cc2ccc(Cl)cc2Cl)cc1 409052956 FPPZQEPPSHVZJG-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)c(Br)c2)C1=O 409058284 NLYVSIZNEIADIF-UNOMPAQXSA-N 464.356 6.004 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C1=O 409060994 BGPUMJMCLJXRRA-MTJSOVHGSA-N 480.413 6.808 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2Cl)cc1 409095471 HWDPNNDTOOHRCY-UHFFFAOYSA-N 497.451 6.458 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)Nc1ccccc1 409107372 PDEZPPRIJMNEPZ-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCc1cccc2ccccc12 409110645 XKEJHGWEIIYAME-UHFFFAOYSA-N 461.561 7.832 0 40 JKAB CCc1ccccc1NCc1cc(Cl)cc(Cl)c1OCc1ccc(Br)cc1 409110698 XUDOUHFTVWQEPS-UHFFFAOYSA-N 465.218 7.509 0 40 JKAB Cc1ccccc1NCc1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1 409112342 FVNPXRFOTPWHEK-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(C)c(C)c4)C3=O)o2)cc1 409157481 UYGGRIIEEBUSHL-BKUYFWCQSA-N 478.595 6.031 0 40 JKAB Cc1ccc(OCc2nn(CC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)c(=S)o2)cc1 409172278 BOZPHJMELLBRHR-UHFFFAOYSA-N 472.979 5.509 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1O 409188418 HKXBTPFTXUXZLF-OQLLNIDSSA-N 454.729 5.448 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1ccccc1 409222161 BXOLILULECRKTK-PCLIKHOPSA-N 473.550 5.584 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409356058 DSFNFAXHQVBQCG-MRXNPFEDSA-N 494.020 5.326 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Nc5ccc(NC(=O)c6cnoc6C)cc5)(C4)C2)C3)cc1 512531134 DGHQWTDXDZBQTK-SCIXCNGFSA-N 469.585 6.020 0 40 JKAB CC1(C)CCC[C@@](C)([C@@H]2CC[C@@]3(C)[C@H]2[C@@H](O)C[C@H]2[C@H]4CC[C@@H](O)C(C)(C)[C@H]4[C@@H](O)C[C@@]23C)O1 584578324 LQEVFUVDSHROLL-SVQFTRMOSA-N 462.715 5.322 0 40 JKAB CC1(C)CCC[C@@](C)([C@@H]2CC[C@@]3(C)[C@H]2[C@@H](O)C[C@H]2[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@@]23C)O1 584578326 PVLHOJXLNBFHDX-ZTSOJQBLSA-N 460.743 6.741 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3ccc(F)c(c3)OCCN(Cc3ccc(OC(C)C)cc3)CCCC[C@H]12 2037985452 KLBSOOBNJJOBOZ-KAYWLYCHSA-N 498.639 5.297 0 40 JKAB CC1(C)CC(=O)c2c(nc3sc(C(=O)c4ccc5c(c4)OCCO5)c(N)c3c2-c2ccccc2)C1 630343 WPVNYTHQKRNIBX-UHFFFAOYSA-N 484.577 5.703 0 40 JKAB O=C(Nc1cc(Cl)ccc1O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865881 CRZYYTCVZLFJIZ-MFKMUULPSA-N 477.295 5.870 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccc2c(c1)OCO2)c1ccccc1OC)Cc1ccc(OC)cc1 915665 OBYJPPRJFKLHKC-QHCPKHFHSA-N 461.558 5.393 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2Cc2ccccc2)cc1 916270 LJTCXFNTVSSHGW-UHFFFAOYSA-N 488.613 5.343 0 40 JKAB COc1cccc(C(=O)CN2C(=O)CN=C(c3ccccc3C)c3c2sc2c3CCCC2)c1 930377 KOSJGOQSMJUTGC-UHFFFAOYSA-N 458.583 5.011 0 40 JKAB COc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)cc1OC 999513 AZPIMZRPRUPPJH-BEFAXECRSA-N 480.874 5.466 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@](O)(CC(=O)c2cccnc2)c2cc(Br)ccc21 1320461 GRWDVTDLXRNPGV-SANMLTNESA-N 493.401 5.283 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccc(F)cc3)cc2c1 1327683 SYLDPUAGRLIVIU-UHFFFAOYSA-N 459.521 5.609 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N(Cc1ccccc1Cl)C(=O)c1cnccn1 1333188 PCVGJSWYDAXZKW-DEOSSOPVSA-N 474.923 5.292 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2n1CC(=O)N1[C@@H](C)CCC[C@@H]1C 1340361 YKZXBHJKAFCSDO-PMACEKPBSA-N 464.635 5.173 0 40 JKAB O=C(c1c[nH]c(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1)c1cccc(Cl)c1Cl 1406357 SYALUOLACXZXHX-UHFFFAOYSA-N 497.209 5.822 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1961032 GBXNBEDVINBJBA-UHFFFAOYSA-N 497.934 5.598 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(-c2ccc(Cl)cc2)o1 2061404 RIHDRMYUEOVQMO-UHFFFAOYSA-N 485.754 7.411 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(N)=O)C1 2086532 OQPXYOCLWMRYMS-OAHLLOKOSA-N 489.666 6.527 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)cc1OC 2097195 ZSAPQPDRXWWFDL-MUUNZHRXSA-N 497.591 6.030 0 40 JKAB biogenic CC(C)Oc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)c3ccccc3n2)cc1 2108540 GPSPLVWIYFCOGH-KRWDZBQOSA-N 499.636 6.227 0 40 JKAB CCc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCc3c(F)cccc3Cl)cc2)cc1 2177230 ZFJKVVBSWHKCFP-MUUNZHRXSA-N 486.974 7.392 0 40 JKAB O=C(COc1ccc(-c2nnc(Nc3ccc4ccccc4c3)c3ccccc23)cc1)N1CCCCC1 2211172 SBYYXGWVYXUFQB-UHFFFAOYSA-N 488.591 6.585 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OC)c(Cn3nnc4ccccc43)c2)cc1 2280860 DPVFHMWNLCQOKP-MUUNZHRXSA-N 491.551 5.268 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)c4ccc(C)cc4)c(N)c23)cc1 2346736 SWQKLYNIKPWAQQ-UHFFFAOYSA-N 450.563 6.761 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2387000 MEPPOAZTPRGOCB-UHFFFAOYSA-N 494.060 6.072 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccccc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 2435389 SAFKWUIAFMHLOO-DNQXCXABSA-N 453.546 5.004 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(F)cc2)cc1 2441615 PARGCDCIMDEEDA-RUZDIDTESA-N 457.501 5.345 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@H]2C)c(Cl)c1 2622961 UMMDEYFFANXFJQ-UZLBHIALSA-N 456.015 5.784 0 40 JKAB CCOC(=O)Nc1ccc2c(COC(=O)c3c4c(nc5ccccc35)CCCC4)cc(=O)oc2c1 2635809 ASUBSVKTIHRBLW-UHFFFAOYSA-N 472.497 5.145 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(Cl)c(Cl)c4)c3n2)c1 2638077 RRXIHHUMAOKCOS-UHFFFAOYSA-N 452.263 6.730 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H]1CCCN(C(=O)c3ccc(Cl)cc3)C1)oc1ccccc12 2648713 SHWMDSBSMZFUSP-KRWDZBQOSA-N 462.933 5.739 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(OCc3ccccc3)cc2)N1c1nccs1 2704218 MYZUGAXASVVWAF-QHCPKHFHSA-N 466.518 5.578 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)cc1 2759842 AJYJNDSFSKGVIA-UHFFFAOYSA-N 474.355 5.113 0 40 JKAB COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)c1ccccc1 3221061 PMNCRILLTGCWDN-WOJGMQOQSA-N 457.313 5.120 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1N1CCc2ccccc2C1 3236613 VCTDOKHUUUYTFX-UHFFFAOYSA-N 450.947 5.391 0 40 JKAB COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 3285740 QFNJBFWSWWXKAI-UHFFFAOYSA-N 487.610 5.592 0 40 JKAB Cc1c(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)oc2ccc(Br)cc12 3293858 OIXNSIIIOPJIPR-UHFFFAOYSA-N 455.348 6.591 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 3298128 ZBHZGHQVJRTSFI-UHFFFAOYSA-N 460.555 6.105 0 40 JKAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1cc(Br)c(Br)s1 3302191 YJICAELFZCLIKT-UHFFFAOYSA-N 484.165 5.225 0 40 JKAB Cc1cc(C)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)c(C)c1 3326905 YRVIVBXFUNQBJG-UHFFFAOYSA-N 485.989 5.130 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2OCc2c(Cl)cccc2Cl)N1C(C)(C)C 3669773 IAHWGGAJYHAZKZ-SANMLTNESA-N 496.438 7.094 0 40 JKAB COc1cc(-c2nnc(SCc3ccccc3Cl)n2-c2ccccc2)cc(OC)c1OC 6136348 RTHUUVYULPSWBP-UHFFFAOYSA-N 467.978 5.906 0 40 JKAB COc1ccc(NC(=O)[C@H](C)Sc2ncnc3c2sc2nc4c(cc23)COC(C)(C)C4)cc1 8743064 WSHFVRBJILNRGO-ZDUSSCGKSA-N 480.615 5.219 0 40 JKAB c1ccc(-c2nc(CSc3nnc(SCc4csc(-c5ccccc5)n4)s3)cs2)cc1 8825741 PESJIWFUMFQXLZ-UHFFFAOYSA-N 496.733 7.370 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccccc3OC)CC2=O)cc1 8828222 OAMPGBBSKXVBEW-QFIPXVFZSA-N 499.611 5.823 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1 8831603 ZJOHIOBMEILXAW-INIZCTEOSA-N 471.692 5.422 0 40 JKAB COc1cc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)ccc1NC(=O)C(C)C 8900908 ROOPCLHVRWFLIO-UHFFFAOYSA-N 473.784 5.884 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3cccc(OCc4ccccc4)c3)sc2c1 8903168 DAGFLJSFQQLZMT-UHFFFAOYSA-N 460.555 6.085 0 40 JKAB O=C1N[C@H](c2ccc(-c3ccccc3Cl)o2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 8915330 KUYQRMQSFAKNDF-UEXGIBASSA-N 499.272 5.357 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)Cc1cccc2ccccc12)Nc1ccccc1C(F)(F)F 8988524 RUYFQNVYOQYJLK-UHFFFAOYSA-N 466.459 5.662 0 40 JKAB CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccncc1)[C@@]21C(=O)Nc2ccccc21 9015806 CDKPVMWAAKYWAN-PDTFHCFTSA-N 491.591 5.060 0 40 JKAB Cc1cc(I)ccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 9063414 RSIHWXGHOCPWRT-UHFFFAOYSA-N 468.766 5.104 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)N2N=CNC2=N3)c1OC 9345270 NNFOLZZIXOCFNA-ZCYQVOJMSA-N 490.922 5.301 0 40 JKAB COc1ccc(-c2csc3nc(C)nc(N4CCN(c5ccc(C(C)=O)cc5)CC4)c23)cc1OC 9491792 FRCWICPABOBUAH-UHFFFAOYSA-N 488.613 5.213 0 40 JKAB CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccccc1C(F)(F)F 9518338 HKAVUPRBYIQDBX-UHFFFAOYSA-N 468.431 6.355 0 40 JKAB COc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc3ccccc3c2)cc1OC 9580213 PBVCUXIJNAUKAD-UHFFFAOYSA-N 472.566 5.840 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 9587147 NJVXRSKVPKQMEX-HSZRJFAPSA-N 482.001 5.285 0 40 JKAB COc1ccc(OC)c(Nc2nc(NCCc3ccccc3)nc3c2cnn3-c2ccccc2)c1 9648366 DUIKWLSNTBXCPA-UHFFFAOYSA-N 466.545 5.231 0 40 JKAB O=C(CNc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1)Nc1ccc(Cl)cc1 9908077 YUNPWDJPSSLLGC-UHFFFAOYSA-N 481.894 5.341 0 40 JKAB Brc1ccccc1-c1nnc(SCc2nc3ccccc3o2)n1Cc1ccccc1 9951452 XGVKAYPIIFJQPJ-UHFFFAOYSA-N 477.387 6.189 0 40 JKAB O=C(CSc1nnc2sc3ccccc3n12)N1N=C(c2cccs2)C[C@H]1c1cccs1 9957959 LQWMYNCOGSPUKV-HNNXBMFYSA-N 481.653 5.537 0 40 JKAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cc(C)cc(C)c2)c2sccc23)cc1 9970950 YFLVPIOFTBCQFZ-UHFFFAOYSA-N 463.588 5.095 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)c1cccc(Cl)c1 10060033 HPPNJYRTPXGNMX-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Br)cc2)cc1C 10119456 ILTVLXIXZJJNJD-UHFFFAOYSA-N 485.403 5.070 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)n1C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 10710056 RKLHCZFRPHNNEW-SNVBAGLBSA-N 457.631 5.423 0 40 JKAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 11457566 KUGYOUZMRJEXIV-UHFFFAOYSA-N 473.916 5.309 0 40 JKAB Cc1cc(OC(=O)c2ccccc2)ccc1N(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1 12275382 MSKZGYACCOGYDE-UHFFFAOYSA-N 471.534 5.250 0 40 JKAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cc1 12493713 WBKFHGBFTNDSGZ-IBGZPJMESA-N 495.626 5.762 0 40 JKAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1-c1cccnc1 12533600 KIVNERVTEVIJNX-QFQXNSOFSA-N 497.668 6.413 0 40 JKAB O=C(CSc1nc2ccccc2s1)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 12577869 CRYZGHJIZARMGX-UHFFFAOYSA-N 465.669 7.198 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3c(OC(C)C)ccc4ccccc34)C2=O)c1 12631083 WTLKBYWFZUBKNF-UCQKPKSFSA-N 460.555 5.610 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)N[C@H](c1ccccc1)c1cccs1 12750137 RONQJBWREGWUQT-XMMPIXPASA-N 486.622 5.646 0 40 JKAB CCc1sc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2)nc1-c1ccccc1 12863404 SCUJQMWREVOWII-GOSISDBHSA-N 476.577 5.023 0 40 JKAB CN(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(=O)NCc1ccco1 12868280 XMNSBFAZKIPPAM-UHFFFAOYSA-N 483.899 5.032 0 40 JKAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1Cn1nc(-c2cccnc2)n(C2CC2)c1=S)OCCO3 12897002 VGCRTNXQBAMYBS-GOSISDBHSA-N 489.645 5.428 0 40 JKAB CC(C)c1ccccc1NC(=O)CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12927552 IZQLSEZUMORSJQ-UHFFFAOYSA-N 454.924 5.028 0 40 JKAB COc1cc(-c2cc(C(=O)Oc3ccc4c(C)cc(=O)oc4c3)c3ccccc3n2)cc(OC)c1OC 13014760 KRHBXXTXZLBYQB-UHFFFAOYSA-N 497.503 5.562 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(NC(=O)c2cccs2)cc1 13102727 DSFUBEXGFMDHRF-UHFFFAOYSA-N 475.492 5.120 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc(-c2cccs2)nc2ccccc12 13109255 QMNGTEUVFMWYDL-UHFFFAOYSA-N 465.962 5.336 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3nnc(-c4ccncc4)n3CC)n2)cc1 13113149 OHVDOFDZYPGMTK-OAHLLOKOSA-N 464.620 5.165 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(CCc1cccc(C)c1)Cc1cc2cc(C)ccc2[nH]c1=O 13494563 DVCIZVVAOTYIFS-VWLOTQADSA-N 472.637 5.082 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499599 YOXNPEVMPNLKFN-MUUNZHRXSA-N 498.675 6.099 0 40 JKAB COc1cccc(NC(=O)c2cc3cc(N(Cc4ccc(C)cc4)S(C)(=O)=O)ccc3s2)c1 13584213 DXWPIQBAHNSKMX-UHFFFAOYSA-N 480.611 5.437 0 40 JKAB CCOc1ccccc1NC(=O)c1cc2cc(N(Cc3ccc(C)cc3)S(C)(=O)=O)ccc2s1 13584217 RSDSABKVIHYPNQ-UHFFFAOYSA-N 494.638 5.827 0 40 JKAB CC[C@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584498 SZGVFMIHRQBGHR-ZDUSSCGKSA-N 481.437 5.017 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c(Br)c1 13683889 ICTMHTOAIYRTQX-UHFFFAOYSA-N 495.417 5.563 0 40 JKAB COc1c(C)cccc1C(=O)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 14272638 NXQWTUOIKCJKSN-UHFFFAOYSA-N 471.738 6.480 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1 14275290 SDBJHVJQBUQJQC-KPKJPENVSA-N 476.989 6.193 0 40 JKAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCC(c2nc3ccccc3s2)CC1 14728996 KEHLMTNODCEFLG-AWEZNQCLSA-N 458.509 6.306 0 40 JKAB O=C1c2[nH]c3ccccc3c2[C@@H](c2ccc(C(F)(F)F)cc2)OCCN1Cc1ccccc1 14944382 UENGZLCVQXJXDR-XMMPIXPASA-N 450.460 5.949 0 40 JKAB COC(=O)C(C(=O)OC)[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)c1ccc(C)cc1)c1ccccc1 15021882 NYJLDPNUQYNQIW-XZOQPEGZSA-N 464.945 5.361 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2c[nH]c3ccccc23)c1 15275263 YCKBRPLMMZDERL-UHFFFAOYSA-N 497.580 5.226 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)Cc2ccccc2)c(C)c1 16267561 HIXARTRORCUARC-UHFFFAOYSA-N 490.547 5.460 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)c1)c1ccc(F)cc1 16399691 ZSBKEIMCPKSKJQ-UHFFFAOYSA-N 492.503 5.302 0 40 JKAB CCCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 16638529 FSHFOMTXWKTNDM-UHFFFAOYSA-N 475.254 7.013 0 40 JKAB Cc1ccc(CNC(=O)COc2cccc3ccc(N4CCC(Cc5ccccc5)CC4)nc23)cc1 17041336 DZAPLIBBVXBTHZ-UHFFFAOYSA-N 479.624 5.698 0 40 JKAB CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCC(CCN4CCC(C)CC4)CC3)C2=O)cc1 19890141 UZOSVQBRMOEBOE-MHZLTWQESA-N 483.697 5.112 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(Cl)cc3)c(C)c2)cc1C 20022555 BGCUZZSXOLEFFN-IBGZPJMESA-N 487.021 5.322 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccccc1C(=O)NCc1ccccc1 20455566 INMRXJUYVWDJPY-UHFFFAOYSA-N 459.398 5.795 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)N3c4ccccc4Sc4ccccc43)c2)cc1 20459936 PZVZGNGEROOZGC-UHFFFAOYSA-N 478.617 8.050 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 20491304 NTEKMUCAPHSIQS-JWQCQUIFSA-N 482.609 5.481 0 40 JKAB O=C(NC1CCCCC1)N1CCC2(CC1)N=C(SCc1ccccc1)C(c1ccccc1)=N2 20578483 ASKCERPGLGKNCD-UHFFFAOYSA-N 460.647 5.656 0 40 JKAB N[C@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 22008454 SRVJQTROLWUZRB-IWWXRALLSA-N 464.653 5.621 0 40 JKAB in-vitro CSc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2ccc(C)cc2)cc1 22345291 CEBDIVZYSXVEQD-OAQYLSRUSA-N 482.671 5.406 0 40 JKAB FC(F)(F)c1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 22537530 VCPQOCQCXUDHIX-UHFFFAOYSA-N 455.549 5.809 0 40 JKAB O=C(Nc1ccc(NC(=O)c2scc(-c3ccc(F)cc3)c2-n2cccc2)cc1)c1ccco1 23125672 ZVHSFXPRSKXPLQ-UHFFFAOYSA-N 471.513 6.443 0 40 JKAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C/C(=O)N1CCC[C@@H]1c1cccnc1 24761952 FSSDOMGHRBHDCK-BREAQWACSA-N 455.389 5.627 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccccc1SC[C@H]1CCCO1 26768982 YWYQHCCLRALORP-MRXNPFEDSA-N 454.573 5.105 0 40 JKAB COc1ccc(-c2nc(NC(=O)CCn3c(S)nnc3-c3cccc(C)c3)sc2C)cc1 29146957 HMVXELSBCRLJEY-UHFFFAOYSA-N 465.604 5.012 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 30863921 LIZKUQAGALMYPF-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)cc1OC 32115274 NNDLXYJKNUCWFX-UHFFFAOYSA-N 454.379 5.258 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1sc2ccccc2c1Cl 32116512 RNVVECYHLCTQJT-UHFFFAOYSA-N 499.773 7.083 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)NCc2cccs2)cc1 32984565 KXRMDJGFPLGBDM-UHFFFAOYSA-N 498.651 5.240 0 40 JKAB CC(C)n1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc2c(c1)OCCCO2 33087552 MQLXIAODNNYEQI-UHFFFAOYSA-N 458.971 5.072 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C)c1 33375412 YZAAVKCFCFEXDM-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(F)(F)F)cc3)C2=O)cc1Cl 33404655 VWHFKTXKZNYRTA-PXNMLYILSA-N 470.856 5.042 0 40 JKAB CC(C)CCNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccc3c(c2)OCO3)[C@@H]1c1ccsc1 34722115 SDYPYQHAINHCRM-BJKOFHAPSA-N 462.571 5.124 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccc(C)cc3)=NC2=O)ccc1OCc1ccc(Cl)cc1 35146237 CAGLVWPKYSCPQK-BUVRLJJBSA-N 479.001 6.709 0 40 JKAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3Cl)c(=O)c21)Nc1ccccc1Cl 35399723 HIQQSAOQIKSSSQ-UHFFFAOYSA-N 477.351 5.345 0 40 JKAB O=c1/c(=C/C=C/c2ccccc2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 40033004 SCXHCPJTFOKHHC-GNUQXUCJSA-N 464.565 5.123 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(Br)cc4)c3)oc2cc1C 40717292 MPJVTXVUDKARGP-UHFFFAOYSA-N 494.414 6.309 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 44886042 QGZPIWRTOJAMSZ-SANMLTNESA-N 497.060 5.733 0 40 JKAB CC(C)(C)NC(=O)c1ccc(NC(=O)[C@H]2CCC(=O)N(Cc3ccccc3)[C@H]2c2ccccc2)cc1 48236365 LIVJFJNBIFHTRX-BDYUSTAISA-N 483.612 5.334 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 59294419 SPRMOUDIWWQNRN-UHFFFAOYSA-N 478.342 6.019 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nc(CC(=O)O)cs2)ccc1OCc1ccc(C(C)(C)C)cc1 62715811 FDSHSHXIHGNICU-XYOKQWHBSA-N 480.586 5.307 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccsc2c1=O 67209367 RVDGTGIBUMWHFA-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB Cc1cccc(Cl)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 67216637 RYPLZXNWOKDWPF-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3F)nc3ccsc3c2=O)c1C 67217195 KWSUWQWJKFQJNX-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CCCOC(C)C 67240045 OQYKDRINYOJGTJ-UHFFFAOYSA-N 479.602 5.305 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)Nc1cc(F)ccc1F 67689436 DHIZIJNGQCVVNI-UHFFFAOYSA-N 471.916 5.107 0 40 JKAB O=C(c1ccc(-c2nc3ccccc3s2)o1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 72105831 MRKZIXZFXCCMKB-HNNXBMFYSA-N 461.568 5.992 0 40 JKAB CC(C)(C)OC(=O)NCCCCC(=O)c1ccc(N(C(=O)OC(C)(C)C)C2CCCC2)nc1 72215602 RHCFXDJGTPXYGQ-UHFFFAOYSA-N 461.603 5.643 0 40 JKAB Cc1ccc(NC(=O)C2=C(c3ccc(C(C)C)cc3)n3c(nc4ccccc43)N[C@@H]2C)c(C)c1 96191720 DBSLKRHPOJJGES-HXUWFJFHSA-N 450.586 6.489 0 40 JKAB CN1CCN(CC(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@H]3[C@@H]2c2ccc(Cl)cc2)CC1 97993238 ZGYQVMZTTCMRKW-SCXLDTLNSA-N 497.470 5.364 0 40 JKAB COc1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1 100856064 VZAJKXPBYQYXKA-JOCHJYFZSA-N 493.792 6.426 0 40 JKAB Brc1ccc(C2=C[C@H](c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1 101070091 IRVGUMOCYWDZGQ-HSZRJFAPSA-N 459.347 5.676 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2ccccc2Cl)c1 108119934 PCIFCRUUGUCKOW-JOCHJYFZSA-N 483.977 5.125 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc(I)c1OC 108204479 RJKYTOWCGNCYFZ-UHFFFAOYSA-N 489.309 5.743 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)cc1 108897380 UHGZHSKRQHZBMN-DDLLOKISSA-N 470.635 5.077 0 40 JKAB COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@@H](C4)[C@H]23)ccc1OCc1ccccc1 136494270 WMYNNKDBHMSULI-VPLSGCMKSA-N 451.613 5.676 0 40 JKAB O=C1S/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)N1Cc1ccc(Cl)cc1Cl 214411009 PYPWFKPHLGNORV-CIAFOILYSA-N 456.350 7.022 0 40 JKAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1 216365022 PSGARVOJXWPEFV-NRFANRHFSA-N 458.602 6.568 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1C1CCCCC1 223086739 CFNXHYHSHAWPBC-GOTSBHOMSA-N 459.644 5.787 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl 223192078 GACAGKYCZLLJGD-SJORKVTESA-N 479.846 5.367 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)ccc1Cl 223510220 LLLOSXOKVGEDKD-DNQXCXABSA-N 460.006 5.402 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 223795826 PYQJNLLFQBEQRW-OAQYLSRUSA-N 467.462 5.809 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223905300 FLACIWSKONIODM-KAYWLYCHSA-N 482.657 5.181 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 223905792 MJTYJJUZRXARKM-DQEYMECFSA-N 457.578 5.255 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 223918658 MGJOVSUHTNMOTA-MRXNPFEDSA-N 465.421 5.223 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223973253 SFYBWWJILJVLSF-SANMLTNESA-N 466.666 5.649 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224143861 INIZJNIKMVUMRY-RUZDIDTESA-N 450.623 5.229 0 40 JKAB COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1ccc(-c2ccccc2)cc1 224222482 BJWDFGNLDWAZAT-UHFFFAOYSA-N 467.521 5.600 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1C 224283868 HNCVZOVYQPYRTJ-FTJBHMTQSA-N 474.029 7.097 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224474016 DIAXOSUYCZFUTD-DQEYMECFSA-N 475.017 6.102 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1CSc1ccc(C)cc1 224665450 ASLCIESXKMZLRD-UHFFFAOYSA-N 481.661 7.529 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224844802 DHTNOMXXQPJLSE-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)Nc1ccc(Oc2ccccc2)cc1 224887125 DFDSDSAEFXHMGE-UHFFFAOYSA-N 463.331 6.468 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 224938000 MVIJZTDNDYISSZ-NRFANRHFSA-N 480.630 5.200 0 40 JKAB COc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224972301 NDGUNYRNDKCLSW-DEOSSOPVSA-N 498.667 6.083 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n(-c2cccc(Cl)c2)c1C 225007252 ZNOQXNSBYMZDEE-JWQCQUIFSA-N 465.066 6.366 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Br)s2)N1CCCNc1ccccc1 225034305 ZJNJBQCZIYLVHZ-WOJBJXKFSA-N 473.465 5.380 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)cc1 225055593 LZYUTDMPSLGYSU-WUFINQPMSA-N 498.652 6.215 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 225138428 JQTYMWZEKOOFPT-HXUWFJFHSA-N 461.071 5.524 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 225148529 LORVSKLMGXHAJF-VWLOTQADSA-N 471.041 5.592 0 40 JKAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)c3ccc(OC)c(C)c3)cs2)cc1 225250812 RWINGHKSNJDEJI-FYJGNVAPSA-N 453.589 5.400 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225300809 VZRPNNFESMHHQV-OAQYLSRUSA-N 485.839 5.668 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 225340186 VBEADYFPPKZEJC-NDEPHWFRSA-N 472.629 5.239 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1 225352334 IZZBQBQKYJCDBB-NSOVKSMOSA-N 498.652 6.235 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 225614138 JJJGFWDNIZUXDX-INIZCTEOSA-N 453.435 5.336 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 225630672 QPLNLDNETBRPPO-IIBYNOLFSA-N 495.845 5.203 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F 225709510 YTCIOZFLKGHBIW-KRWDZBQOSA-N 495.458 5.011 0 40 JKAB CCCOc1ccccc1CCCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1 225845536 XUOPNLBHOPOGNL-CLCOLTQESA-N 462.615 5.365 0 40 JKAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 225910519 HBPCXEHGBBSFOO-LJQANCHMSA-N 474.432 5.009 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)Cc2ccccc2)c1 225937296 FECAGWIBLYPDMQ-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CC(C)(C)c1ccc(O)c([C@]2(c3cc(C(C)(C)C)ccc3OCCO)C(=O)Nc3ccccc32)c1 230828933 HLLRNVLAKFNISN-SSEXGKCCSA-N 473.613 5.645 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 248246780 HJEHXQVXTICLLY-WJCHFDDQSA-N 482.605 5.462 0 40 JKAB COc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)c(OC)c1 252429294 WZVAZARWXKIWGK-OUISDSOESA-N 489.593 5.842 0 40 JKAB CC1(C)[C@H](CC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 253595861 JXULHEGZLRKCOQ-RREDYUPVSA-N 456.715 5.701 0 40 JKAB O=C1O[C@]2(CCCN(Cc3cccc(OCc4ccccn4)c3)CC2)CN1Cc1ccccc1 257212923 CFLCVBYVIFYCCU-NDEPHWFRSA-N 457.574 5.038 0 40 JKAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 408548804 VMXYGAJSHRRQND-UHFFFAOYSA-N 493.629 5.195 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(F)cc3)cc3cc(Cl)ccc32)cc1Cl 408577981 JTPKMBOEIPCOGV-UHFFFAOYSA-N 499.329 5.357 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2)cc1 408583234 SSQMEVDYDFBEOJ-UHFFFAOYSA-N 482.325 5.964 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)ccc1OCc1ccccc1Cl 408631720 BCUYXKAYCOARIF-XKZIYDEJSA-N 466.946 6.022 0 40 JKAB O=C(O)/C(=C/c1cc(Br)cc(Br)c1O)Sc1nc2ccccc2[nH]1 408632994 IQZNPVUCSMXRCR-MLPAPPSSSA-N 470.142 5.011 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1 408645455 KTELEYAEYDBFJU-SECBINFHSA-N 481.557 5.359 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1Cl 408647963 VVIDCABIBQZAMR-UHFFFAOYSA-N 499.781 6.966 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccc(C)cc2)cc1 408661856 DGPKJZNTPFITFO-UHFFFAOYSA-N 490.556 5.477 0 40 JKAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)c1 408675408 YFARNUSMPXEHAL-UHFFFAOYSA-N 470.616 5.152 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 408676353 NHIWKXVHGJJUBR-UHFFFAOYSA-N 474.560 6.027 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2cc(C)ccc2C)c1 408696948 COHFPCUFPOIEHO-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1ccc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)nc2c1 408713580 INQKOTOEAQRGPG-UHFFFAOYSA-N 451.570 5.099 0 40 JKAB CCCc1sc(NC(=O)c2ccc(-c3ccccc3)cc2)nc1-c1ccc(OC)c(OC)c1 408833570 SZOXPPSMZIOVRG-UHFFFAOYSA-N 458.583 6.699 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc(C(=O)O)c2)N[C@@H]1c1c(OC)ccc2ccccc12 408869620 SMWBUHIDLINXTE-DEOSSOPVSA-N 490.581 5.317 0 40 JKAB CCOC(=O)N[C@@H](CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)c1ccccc1 408979087 LDUGWVBBGPDEFJ-QFIPXVFZSA-N 459.571 6.088 0 40 JKAB Cc1ccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1C 409108883 WSSULLFZJCXIEA-UHFFFAOYSA-N 470.425 7.029 0 40 JKAB COc1cc(CNc2ccccc2C)cc(I)c1OCc1ccc(C)cc1 409111270 BCZQTVXAQBDWLC-UHFFFAOYSA-N 473.354 6.108 0 40 JKAB Cc1ccc(C)c(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)c1 409111331 IBQCTJVEBZJABH-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)cc1 409112649 FNRLPJIBLIDRFS-UHFFFAOYSA-N 476.798 6.701 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)cc(Cl)c1OCc1ccc(Br)cc1 409121740 ZUXZEIPTPNDSCB-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CCOc3ccc(OC(C)C)cc3)c3ccccc23)C1=O 409123981 GFEJGCAEAKUWBN-UQQQWYQISA-N 478.614 6.344 0 40 JKAB CCc1cccc(CC)c1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409141860 JGWNRXPUADHFHB-LJQANCHMSA-N 466.603 5.397 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O)Nc1ccc(Cl)cc1 409154626 KNRRWXPXQBZVEL-PDGQHHTCSA-N 470.959 5.759 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 409174578 UXFNGRSEUHQREN-LJQANCHMSA-N 454.617 5.532 0 40 JKAB O=C(OCc1ccccc1)c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)OCc1ccccc1)C2=O 409176410 MQWJQBLCDYAVSK-UHFFFAOYSA-N 491.499 5.201 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(C)cc4C)C3=O)cc2)c1 409181464 AYGXVYCJLGAUES-MFKUBSTISA-N 486.593 5.866 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O 409213230 RUBAUXDEUSEGJV-OYKKKHCWSA-N 475.566 5.654 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(C(C)C)cc2)cc1 409264470 FXRHKJDTZGTHQJ-UHFFFAOYSA-N 478.658 6.384 0 40 JKAB COc1cccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 409316366 MMXWSMYYSSVGJO-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB COc1ccc(-c2ccc(C(=O)O)c(COc3cccc(C)c3)n2)c(OCc2ccccc2)c1 585265829 SCCCSNGBGSMVDY-UHFFFAOYSA-N 455.510 5.922 0 40 JKAB CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccccc4Cl)ccc3O2)cc1 585267428 MMDICSJDTKZNJZ-GDLZYMKVSA-N 492.015 5.956 0 40 JKAB Cc1cc(OCC2(O)CCN(Cc3cccc(OCCCn4cccn4)c3)CC2)cc(C)c1Cl 585271748 NMPMXVYEULXNEF-UHFFFAOYSA-N 484.040 5.028 0 40 JKAB Cc1cnn(Cc2ccc(C(=O)N3CCCCCCCCN(C(=O)C4CC4)c4ccccc4C3)o2)c1 643557599 RFKPRZNTLQXLRL-UHFFFAOYSA-N 488.632 5.572 0 40 JKAB CN1CCCCCN(C(=O)c2ccc(F)cc2F)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561224 XPLXIRVQZLJOLC-HSZRJFAPSA-N 492.566 5.353 0 40 JKAB Cc1ccccc1-c1ccc(N2CCC[C@H](C(=O)N3[C@H]4CC[C@H]3CC3(C4)[C@@H](C(C)C)C3(F)F)C2)nn1 1889005460 HHMVCNPTPFXYOC-OYSWMMLKSA-N 494.630 5.729 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)cc2)O3)cc1 2037872572 HBUAQXZOONCGRX-HHHXNRCGSA-N 463.961 5.312 0 40 JKAB CC1(C)Oc2ccc(Cc3ccccc3)cc2[C@H]2O[C@@H](CCc3ccc(F)cc3)[C@@H](C(=O)O)C[C@@H]21 2037872780 PLMLACKRXHPIFO-KJNQLLBQSA-N 474.572 6.367 0 40 JKAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCC3CCCC3)Cc3ccccc31)N2Cc1cccnc1 2037942839 GVOVIXXNZOCAHG-IZLXSDGUSA-N 488.676 5.170 0 40 JKAB CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1 710657 PPBBDBVGYVHRPU-UHFFFAOYSA-N 489.490 5.602 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 793731 LGACBKZDICKBLU-UHFFFAOYSA-N 458.252 5.431 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C)cc3)nnc2-c2ccccc2OC)cc1 882804 ZIUYJEUDMIVEOF-SFHVURJKSA-N 474.586 5.379 0 40 JKAB COc1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@H](C)CC5)c1 1339639 DIRKVSGZKJHGOW-CYBMUJFWSA-N 479.631 5.081 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](C(C)C)N1C(SCc1c(F)cccc1Cl)=N2 1399084 RLICHUYYXUDLCG-LJQANCHMSA-N 461.946 5.044 0 40 JKAB O=C(O)[C@@H]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@H]1C(=O)O 1674469 TUJMTKOYIFDORK-LOYHVIPDSA-N 472.540 6.624 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@H](C)C3 1801309 DDTCFLVVMSFZRT-INIZCTEOSA-N 486.659 5.406 0 40 JKAB C1=C(c2ccc3c(c2)OCCO3)N2C(=NC3=C(CCC/C3=C\c3ccccc3)[C@H]2c2ccccc2)S1 1832074 OKIQULLXMREHCG-FTDJXNPMSA-N 490.628 7.438 0 40 JKAB CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1Nc1ccc(OCc2ccccc2)cc1 1912373 KOCUKWIVFWOADR-UHFFFAOYSA-N 466.459 6.753 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)sc2c1CCCCCC2 2083801 XSCFEBFMYIQZPV-UHFFFAOYSA-N 498.648 7.360 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1 2085261 YVHJGRSKGGDGFY-UHFFFAOYSA-N 496.698 5.241 0 40 JKAB Cc1cccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2ccc3ccccc3c2)c1 2085553 ONDXCGUXPBPGEB-DEOSSOPVSA-N 490.344 6.524 0 40 JKAB Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N32)cc1 2104546 UYLVNWIGHRZTTD-LSYYVWMOSA-N 453.586 5.052 0 40 JKAB biogenic CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCc1c(F)cccc1Cl 2107241 ZJORCTOBDBETIB-UHFFFAOYSA-N 494.946 6.945 0 40 JKAB biogenic O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCC3)c1ccc(Cl)cc1 2230056 MYSANEIPAUVCDW-UHFFFAOYSA-N 459.036 6.080 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccccc2)n1C1CCCCC1)-c1ccccc1CC3 2251521 LIRJSNULHHTHKN-UHFFFAOYSA-N 458.652 7.021 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C)c1-c1ccc2cc(OC)ccc2c1 2277508 CZVWSCRPSBDVPA-UHFFFAOYSA-N 459.567 6.623 0 40 JKAB Nc1ncc(-c2ccc(Cl)cc2)c(-c2ccc(OCc3c(F)cccc3Cl)cc2O)n1 2346835 BNJGCPRQADMLBC-UHFFFAOYSA-N 456.304 6.123 0 40 JKAB biogenic CCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 2410406 FPTFFBKUUXFHNH-HXUWFJFHSA-N 481.961 5.399 0 40 JKAB C[C@@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 2635708 FHLFGHAQUQLYIE-GOSISDBHSA-N 457.448 5.360 0 40 JKAB CCSc1nnc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)s1 2648247 HUPVDAOLOLTAMP-ACCUITESSA-N 493.614 5.172 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1 2652901 UNYPFSHZGZPQSM-UHFFFAOYSA-N 489.450 5.154 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1cc(C(F)(F)F)ccc1Cl 2886656 LBTGPFFVPIEKED-UHFFFAOYSA-N 457.930 5.973 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4Cl)cc3N2)cc1 3010951 XEBREBJTDNDQJT-QAPCUYQASA-N 485.293 6.111 0 40 JKAB COc1ccc(CCNC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 3224785 MCWOIKWSCHBVRC-UHFFFAOYSA-N 476.374 5.283 0 40 JKAB CCOc1cc(C(=O)O[C@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc(OCC)c1OCC 3294397 PTIVVKQSCYSODN-MHZLTWQESA-N 476.569 6.281 0 40 JKAB O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc(Br)cc1Br 3314691 VLRIBGZDZXISFQ-UHFFFAOYSA-N 481.062 5.026 0 40 JKAB CCOC(=O)Nc1ccc2c(COC(=O)CCCc3nc4ccccc4s3)cc(=O)oc2c1 3357405 DDXZRKJEOZEQIU-UHFFFAOYSA-N 466.515 5.037 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccccc2)c1C 3370561 KSXIIMYZIMAHGI-LJQANCHMSA-N 490.629 5.544 0 40 JKAB FC(F)(F)c1cccc(NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2)c1 6474911 RSXXSELACGSRKK-UHFFFAOYSA-N 474.939 6.844 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)Nc4ccc(C)cc4C)c(N)c23)cc1 8441101 RTHCRUNBJRDBSM-UHFFFAOYSA-N 493.632 7.399 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(C45CC6CC(CC(C6)C4)C5)ccc3c2N)cc1OC 8450988 UQQUGWKFKGOJJZ-UHFFFAOYSA-N 463.603 5.616 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccc(C)cc4)cc3s2)cc1 8673913 KIFPINCEFHMZGN-UHFFFAOYSA-N 477.611 5.661 0 40 JKAB aggregator O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 8680273 GBAMHVNDWHYNBF-VHQMJQKASA-N 475.504 5.059 0 40 JKAB CCOc1ccc2ccccc2c1[C@H]1NC(=O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1 8722575 ZESDWBJBRODFIF-SANMLTNESA-N 469.610 5.712 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3C)CC2=O)cc1 8752524 ZECUXQOPQQPYPX-OAQYLSRUSA-N 455.558 5.343 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(C)cs2)cc1OC 8894980 XBHYYHLXHXGZLU-INIZCTEOSA-N 459.618 5.000 0 40 JKAB CCCSc1nc(SCc2c(Cl)cccc2Cl)c2c3c(sc2n1)COC(C)(C)C3 8913802 AKPJIHWJEGQATG-UHFFFAOYSA-N 485.527 7.644 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1cc(Cl)cc(Cl)c1 9059401 RCXPNOFLJJYUNH-UHFFFAOYSA-N 484.330 6.299 0 40 JKAB CCOc1ccc(-n2c(COC(=O)COc3ccc4ccccc4c3)nc3ccccc3c2=O)cc1 9171698 QJVJKOAXNODTNQ-UHFFFAOYSA-N 480.520 5.060 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(C)c2C)cc1 9238152 AEDVWHSILSJUJH-GOTSBHOMSA-N 455.587 5.268 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(Cl)c2)c(C)c1 9250222 WNVUZKVFHKVDNU-UHFFFAOYSA-N 453.995 5.952 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O 9250430 KYEKJJKTILLPEZ-UHFFFAOYSA-N 499.430 5.388 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2ccc(C)cc2)CC1=O 9282336 DRZAOWNOSWNFQB-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2oc3ccccc3c2COc2ccccc2)CC1 9428841 JQZAWCQSCCLLOR-UHFFFAOYSA-N 498.535 5.231 0 40 JKAB Cc1ccnc(O[C@@H](C(=O)O)[C@](SCc2ccccc2)(c2ccccc2)c2ccc(F)cc2)n1 9434697 XEIWZNDIXNFDDV-IGKIAQTJSA-N 474.557 5.633 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)cc1OC 9448083 FFEIQAHDPIMUNW-HSZRJFAPSA-N 484.533 5.560 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3ccccc3)O2)[C@H](c2ccc(Br)cc2)N2N=CNC2=N1 9461772 HJCNNKDNSZARKL-GOTSBHOMSA-N 491.776 5.907 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 9462008 WUWBJEJGFYMROQ-UHFFFAOYSA-N 485.480 7.287 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1O 9487382 TYRFDKZVWWHNHJ-OAQYLSRUSA-N 490.924 5.520 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@H]2C)cc1 9492330 UYMWPGBBZUJYKW-UTKZUKDTSA-N 463.607 5.415 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(F)(F)F)cc1)[C@H](NC(=O)c1ccccc1)C(=O)N2 9634360 WLHGKYCEEFKMEU-PKTZIBPZSA-N 490.485 5.082 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(CC)cc1)cn2Cc1cccc(C)c1 9859043 FTNDTFLDRCWSDJ-UHFFFAOYSA-N 461.583 5.152 0 40 JKAB O=C(c1ccccc1)n1nc(NCc2cccc3ccccc23)nc1NCc1cccc2ccccc12 9948717 QSSVXNCUYMKCRX-UHFFFAOYSA-N 483.575 6.497 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4ccc(C(C)(C)C)cc4)ccc3o2)cc(OC)c1OC 10120157 FWFPTONBDZHPRB-UHFFFAOYSA-N 460.530 6.070 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)c2)cc1 10314340 CQVOXRMRSRUJKM-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)c2)cc1 10365218 VIIBOSQMRLDVBN-UHFFFAOYSA-N 470.594 5.638 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1nnc(SCc2ccc(Br)cc2)s1 11667549 BOZCBPFPLCKACF-UHFFFAOYSA-N 470.801 5.507 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(Cl)cc32)cc1OCC 12485947 PQMHQGPECKBNMQ-UHFFFAOYSA-N 498.808 6.334 0 40 JKAB COc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(C)cc32)cc1OC 12486089 JNFFQGXXOOJFFJ-UHFFFAOYSA-N 450.336 5.209 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)N1CCC[C@H]1c1nc2ccccc2s1 12536006 WAKKLZLUAIPCLV-NRFANRHFSA-N 499.564 5.353 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Nc3cccc(/C=C/c4ccccn4)c3)cc12 12540222 AANVSZJOAOYGES-DHZHZOJOSA-N 470.985 6.867 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccccc1Cl 12556118 TYBITWXBUKGESQ-HSZRJFAPSA-N 476.363 6.200 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCCC1)C1CCCC1 12571169 YCUZYZITIAHPET-UHFFFAOYSA-N 482.433 5.523 0 40 JKAB CCc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@@H]2CCCN2CC)cc1 12635599 CCCVGCQWKWBAMQ-VWLOTQADSA-N 476.690 5.391 0 40 JKAB O=C1S/C(=C/c2ccc(Oc3nc(Cl)ncc3F)cc2)C(=O)N1Cc1ccccc1F 12650468 PWEJZQLVIINYDA-RQZCQDPDSA-N 459.861 5.437 0 40 JKAB CC[C@H](C)N(C(=O)CSc1nnc2n(-c3cc(C)ccc3C)c(=O)c3ccccc3n12)[C@@H](C)CC 12732826 CAWSIVRSBWYDFK-PMACEKPBSA-N 491.661 5.168 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)C1CCN(C(=O)Nc2ccccc2)CC1 12819939 FNYNXNATCURFFX-UHFFFAOYSA-N 456.571 5.846 0 40 JKAB Cc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cc(Cl)ccc2C)c1 12871168 NXCHAYZGZLAHLV-HXUWFJFHSA-N 456.999 5.111 0 40 JKAB Cc1ccc(CCC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2C)cc1Cl 12996615 VMQXIOQSALOTAJ-UHFFFAOYSA-N 477.413 5.982 0 40 JKAB CCOc1cc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc(OCC)c1OCC 13021974 IXVBFDCZQKMXRP-UHFFFAOYSA-N 462.955 5.561 0 40 JKAB CCOc1ccc(CN(C)Cn2nc(-c3cccnc3)n(Cc3ccccc3)c2=S)cc1OC 13073716 UTAKKVMPAUDGPR-UHFFFAOYSA-N 475.618 5.021 0 40 JKAB Cc1ccc(OCCSCc2nc3scc(-c4ccc(Br)cc4)c3c(=O)[nH]2)cc1 13138051 CSKIBORPLIFVQS-UHFFFAOYSA-N 487.444 6.035 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13498348 IIBJAFNIRRBILI-SANMLTNESA-N 462.615 5.128 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(OCC)ccc2[nH]c1=O 13500702 CITJRYWTXJCDDT-RUZDIDTESA-N 488.636 5.212 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500769 PLJUNPMTJXHISV-DEOSSOPVSA-N 472.637 5.512 0 40 JKAB c1ccc(-c2[nH]c3ccccc3c2C(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)cc1 13511490 UIAOMZIJNOAZNB-UHFFFAOYSA-N 474.607 9.163 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)sc2c1 13513387 NWVPUCSLHGGGQB-INIZCTEOSA-N 468.427 5.346 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ncoc1-c1ccccc1 13565408 FVCNXWBNCLTODB-UHFFFAOYSA-N 456.521 5.055 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cccc(Cl)c2Cl)cc1 14154674 OCDWYAXLCNYRRK-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)c1 14270786 YELDSMJIDMWLMI-UHFFFAOYSA-N 454.404 5.765 0 40 JKAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 14678696 FFCUTXJWLIRRAK-UHFFFAOYSA-N 496.880 5.184 0 40 JKAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)oc2c1 15831204 HULNNFMCZVOBOD-UHFFFAOYSA-N 486.593 5.185 0 40 JKAB CCOc1ccccc1NC(=O)c1nc(SCc2ccccc2F)ncc1Sc1ccccc1 15860683 XNGBMAPVWCYQRR-UHFFFAOYSA-N 491.613 6.710 0 40 JKAB COc1ccc2c(c1)c(CC(=O)N1c3ccccc3C[C@@H]1C)c(C)n2C(=O)c1ccc(Cl)cc1 15906068 KNBGDXJGOBGOHK-KRWDZBQOSA-N 472.972 5.821 0 40 JKAB CCOc1ccc2nc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3Cl)sc2c1 16693077 VCBKQUKIPBTQAG-XBXARRHUSA-N 452.388 5.528 0 40 JKAB COC(=O)[C@@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16757947 FMTSVVRKUALFFY-CQSZACIVSA-N 468.376 5.504 0 40 JKAB CCn1c(SCC(=O)NCc2ccccc2Cl)nc2c(-c3ccc(C)cc3)csc2c1=O 16846161 XLPHHSRRMDGNAI-UHFFFAOYSA-N 484.046 5.515 0 40 JKAB Cc1ccc(CCCNC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 20105879 OFJQVNNTBRHPSC-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 20595412 HZWZPIYVMYPXKE-UHFFFAOYSA-N 493.390 7.336 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)ccc4OC)cc3n2)cc1 20610122 LDMWJVYFJOIISA-UHFFFAOYSA-N 451.324 5.006 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2c3c(ccc2c1=O)OCN(CCc1cccs1)C3 20624865 QZYOHVVRYGLLIU-UHFFFAOYSA-N 487.499 5.944 0 40 JKAB biogenic CCOc1cc([C@@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 20970318 JHOGIWHFPFVGRD-RUZDIDTESA-N 470.529 5.077 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc(Cl)ccc2Cl)CC1 21578058 WDFDYQVLWXJOIO-UHFFFAOYSA-N 454.785 5.348 0 40 JKAB CCn1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(=O)c2cc(C(F)(F)F)ccc21 22236974 RIGYPUXHMPEXIU-UHFFFAOYSA-N 462.777 5.965 0 40 JKAB Cc1ccccc1[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 22429162 HTDBBWMZXAYEEK-MUUNZHRXSA-N 488.584 5.235 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)C(Cl)(Cl)Cl)cc3n2)cc1 22742231 IIJQXECWOIHYGJ-UHFFFAOYSA-N 484.840 5.255 0 40 JKAB CC(=O)N(c1nc(CN2CCC[C@H](c3nc4ccccc4s3)C2)cs1)c1c(C)cccc1C 24980327 SLVLOQBFDSHBAD-FQEVSTJZSA-N 476.671 6.434 0 40 JKAB COc1cc(C(C)=O)ccc1COc1ccc(C(=O)OCCCC(=O)c2ccc(F)cc2)cc1OC 25394790 CCECPRPAPLCZLF-UHFFFAOYSA-N 494.515 5.444 0 40 JKAB CCCCC1=N[C@H]2Sc3c(SCc4c(Cl)cccc4Cl)ncnc3[C@@H]2C2=C1CCC2 26464385 RXUVPASBVRSSPB-UGKGYDQZSA-N 476.498 7.716 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2Cl)cc1 30865534 GYTNUBHBHMKGTJ-SFHVURJKSA-N 456.995 5.200 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 30941372 IEUAWBNESPYTRB-GOSISDBHSA-N 455.385 6.636 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 32109592 DZBCDXKBBANEKM-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc(-c2cccc(Cl)c2)o1 32114493 UDMGFSSQTTZVJE-UHFFFAOYSA-N 499.353 8.467 0 40 JKAB Cc1cc(NC(=S)NC(=O)COc2ccccc2Cl)ccc1NC(=O)c1cc2ccccc2o1 32115542 QZARWUSMDBNKFX-UHFFFAOYSA-N 493.972 5.539 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1 32126590 FXDBGNXRZWQUDF-UHFFFAOYSA-N 481.577 6.564 0 40 JKAB COc1ccc(NC(=O)c2ccc(COc3c(Cl)cc(Cl)c4ccc(C)nc34)cc2)cc1 32718981 QOGNHBYYYJOCST-UHFFFAOYSA-N 467.352 6.690 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(C)c(Cl)c3)c2c1 32985753 BMZJIKBLGNZQNZ-UHFFFAOYSA-N 474.944 6.058 0 40 JKAB C=Cc1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NCCC)cc2)cc1 33058576 HBZVJNSCUVEUFD-UHFFFAOYSA-N 469.610 5.520 0 40 JKAB O=C(COC(=O)/C(=C\c1ccc(Cl)cc1)c1ccc(F)cc1)Nc1cccc2nsnc12 33481248 XSQMZQYEXLQICF-PDGQHHTCSA-N 467.909 5.206 0 40 JKAB COc1cc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)N=C2O)ccc1OC(=O)c1cccc(C)c1 33508148 XRGUXKUABCTJLM-KGENOOAVSA-N 470.481 5.038 0 40 JKAB O[C@@H]1C[C@H](c2ccc(Br)cc2)N[C@H](c2ccc(Br)cc2)[C@H]1c1ccccc1 33901436 FXLMKLWTDDMCBW-BXXSPATCSA-N 487.235 6.132 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 34847740 DQXUHFMXKZHONA-UHFFFAOYSA-N 467.706 5.805 0 40 JKAB CCOc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(C)c(C)c4)cc3)cn2)cc1 49421947 SXPDBILQIWUWFP-UHFFFAOYSA-N 468.557 5.452 0 40 JKAB FC(F)Oc1ccc(/C=C2\CCCc3c2nn(-c2ccccc2)c3-c2ccc(OC(F)F)cc2)cc1 51330513 UDLIFTZHIFUILQ-LVZFUZTISA-N 494.488 7.619 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl 57315768 LQSKMMAYPMLJTO-DHZHZOJOSA-N 450.869 6.145 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1F 57487579 CFQTVDHXLWJKAC-UHFFFAOYSA-N 453.564 5.441 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)o2)c1C 59176167 NOOBUYSLLKQYSK-UHFFFAOYSA-N 476.396 5.376 0 40 JKAB CC(C)(C)c1ccc(OCCSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 59182088 MMFDWEPDZHDPLI-UHFFFAOYSA-N 490.694 6.795 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cccc2c1Cl 59294100 OEVYEJXGHSOYBA-FYWRMAATSA-N 479.001 6.995 0 40 JKAB C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(N(Cc2ccccn2)C(=O)[C@@H](C)Oc2ccccc2)cc1 62587445 YVILWYKNAWASPU-DHIUTWEWSA-N 495.579 5.488 0 40 JKAB Cc1cccc(-n2nc(-c3nc(-c4ccc(Br)cc4)no3)c3ccccc3c2=O)c1 64949763 GUJOBWNUIMMIAR-UHFFFAOYSA-N 459.303 5.174 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2C)cc1Cl 67217165 PPDHOMHIXFJELN-UHFFFAOYSA-N 486.018 5.457 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Cl)cc4F)nccn3n2)cc1 67290404 FGLMTLSCPIYPPD-UHFFFAOYSA-N 456.930 5.318 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccccc3)cc2)c1 95626370 PTWCPUOGPFNFFT-UHFFFAOYSA-N 470.598 5.150 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)Nc3cccc(F)c3)N(c3cc(C)cc(C)c3)C2=O)cc1 96398703 IGSRFDAEANPJDV-ZVHZXABRSA-N 489.572 5.567 0 40 JKAB Cc1cc2c(cc1C)N(CC(=O)Nc1ccc(F)cc1Cl)C(=O)CC(c1cccs1)=N2 101947919 XDXXDMVECBXRDL-UHFFFAOYSA-N 455.942 5.654 0 40 JKAB O=C1N[C@H](c2ccc(-c3ccccc3Cl)o2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 102692516 KUYQRMQSFAKNDF-WAOWUJCRSA-N 499.272 5.357 0 40 JKAB OC1=C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2cc(F)cc(F)c2)C[C@@H](c2cccs2)C1 102708585 WMXCIPKMYKPOAK-VVVCHXIZSA-N 452.408 5.702 0 40 JKAB CCc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)cc3C(F)(F)F)CC2=O)cc1 103717409 QHQSQGYBHQLMLD-CYBMUJFWSA-N 455.274 5.022 0 40 JKAB O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 104241693 AUEIDCNWVWJAST-MQXWNXJFSA-N 498.404 5.441 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(C)cc1 106975364 QCGCQKGMGRVREP-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C 118918150 CYXPZJSOSYXEMC-CMNOPBGJSA-N 455.683 5.942 0 40 JKAB CO[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@]12O 123257095 KKZZRXPTKPNXLC-UYFNHAABSA-N 476.742 6.779 0 40 JKAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@@H]21 139012889 FAMMXHVRIDWTLU-ASUYLVSUSA-N 477.775 5.401 0 40 JKAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)N1c2ccccc2Sc2ccccc21 216403051 IZQBWRQLSUKVLD-UHFFFAOYSA-N 469.588 5.217 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 222489893 NKZVZHVLYLZZRS-RUZDIDTESA-N 479.020 5.228 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)N=C4S[C@@H](C)CN43)o2)c(Br)c1 222632862 QCKCIPWOIGMRCH-WVFSVQOHSA-N 454.393 6.002 0 40 JKAB COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)Cc2ccc(Cl)cc2)cc1 222846853 YRBPEAUMCXVACM-SFHVURJKSA-N 485.411 5.278 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 223077438 SJOQBACFLXPHIE-UXHICEINSA-N 451.010 5.758 0 40 JKAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223263691 OXGFEYCSLFXEGL-RUZDIDTESA-N 499.438 5.668 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 223412817 SQHYWDJGLAUWJJ-DQEYMECFSA-N 497.649 5.663 0 40 JKAB CC(C)OCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223497097 CWVUXAQKVGILFI-GDLZYMKVSA-N 490.619 5.460 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)s1 223576479 BLLJSKHIYZDGPA-FQEVSTJZSA-N 470.645 5.067 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1 223706939 YLSDAHPXYJCMPQ-FQRUVTKNSA-N 464.556 5.062 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 223776856 GAMGHHHUMCPQOR-RPWUZVMVSA-N 496.419 6.834 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223777646 VTKFWZCZCPYBBG-VWLOTQADSA-N 499.438 5.321 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 223867147 GRZTVPXWKUAAAR-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 223917282 RPYRUAGVTIABPV-KRWDZBQOSA-N 457.401 5.633 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 224013485 ZVCSJHCZWJEPSL-SANMLTNESA-N 478.633 5.225 0 40 JKAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1cc(C)cc(C)c1C 224274718 PCSHQFCEAJRBDH-UHFFFAOYSA-N 458.385 6.436 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccco2)c1C 224559419 DBOJPRZRJFLPHS-RPBOFIJWSA-N 458.587 5.327 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1Cl 224641613 QLOLYCNUGWNQTA-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 224730950 BGZTZEYKIPDYHF-IBGZPJMESA-N 473.455 5.447 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224758065 WDAGRJOXRIOGJC-UHFFFAOYSA-N 476.957 5.015 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224789581 YILQUDFTJKTUQK-UHFFFAOYSA-N 487.021 5.545 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 224807846 BURNEAFIDWBIKN-HXUWFJFHSA-N 469.384 5.091 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)c1 224836088 KMYPDIAZXMUICL-DNQXCXABSA-N 450.608 5.275 0 40 JKAB COc1cccc(-c2cnc(CCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)c1 224848969 HGZLQSSRWGTWGN-UHFFFAOYSA-N 481.596 5.217 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)c1ccccc1-c1ccccc1 224903827 RHHITMBOBUVLRU-UHFFFAOYSA-N 474.626 5.550 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)ccc1F 224911263 KKCNNLJYCMMWBH-RPWUZVMVSA-N 473.529 5.664 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224952457 OEBAJHZIWQMFFZ-MUUNZHRXSA-N 474.620 5.485 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225281659 JNHIGGQFCUNXOB-KBPBESRZSA-N 490.258 6.175 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 225285771 MUYFUGKOFFYPCV-MSOLQXFVSA-N 481.489 6.116 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1C1CCCC1 225502595 YWBCSTYAKKYZGP-UIOOFZCWSA-N 473.646 5.226 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(OC)cc1 225630005 DNLLVBQOCFNNLH-CYFREDJKSA-N 475.029 5.230 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 225636338 LOMMSUNUOHXNLL-RUZDIDTESA-N 479.020 5.030 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 225657079 GMEXCHRLMCJUTL-HHHXNRCGSA-N 493.047 5.448 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 225696950 CAXCCEYHFHHRMC-VGOFRKELSA-N 481.489 5.949 0 40 JKAB CC(C)c1nc(Cc2ccc(NC(=O)[C@@H]3CCCN(Cc4ccc(Cl)cc4)C3)cc2)no1 225904973 FPBLHGZIBKHWSR-HXUWFJFHSA-N 452.986 5.288 0 40 JKAB C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1 225923158 HVVJPJGFVAHIIQ-AWEZNQCLSA-N 476.433 5.766 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225978371 CNDORLIPSZSQFU-ROUUACIJSA-N 455.647 5.205 0 40 JKAB Cc1cc(Oc2ccccc2C)nc(C2CCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)n1 257209705 BROXBBFQJVCTSP-UHFFFAOYSA-N 467.573 5.150 0 40 JKAB COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)c3ccccc3CN3CCCCC3)n2)c1 257296201 RBROVDPMPLQCSL-SANMLTNESA-N 456.590 5.115 0 40 JKAB O=C(c1ccc(Cc2ccccc2)nc1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257325175 WRUBWWOSNCEHJS-QHCPKHFHSA-N 455.533 5.410 0 40 JKAB C[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1C(=O)O 257339597 ZCKRGCHLVWJCAE-MRXNPFEDSA-N 458.341 5.860 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)N[C@H]2c2ccc(Cl)c(F)c2)n1 257344673 ZYGHFYPZQAXWNT-HSQYWUDLSA-N 475.395 5.910 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1C 408552310 LRSYZDCZHRBZDZ-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(OC)cc2OC)cc(Br)c1OCc1ccccc1 408557599 PFMGDCZSXNMFSF-UHFFFAOYSA-N 486.362 5.696 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C 408596485 QBONXNKXSLFXER-UHFFFAOYSA-N 488.638 5.933 0 40 JKAB COc1cc(CNc2ccc(Br)cc2C)ccc1OCc1ccc(Br)cc1 408607361 KECCLBANNXMULC-UHFFFAOYSA-N 491.223 6.720 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1cc(Cl)cc(Cl)c1 408614795 IDDHANTYODGQOT-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB COc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)cc1 408645980 NCKOHEBPQUTUMS-UHFFFAOYSA-N 496.357 5.101 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)O[C@@H](C)C(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1 408655885 SARAXERAIKLXMD-AZUAARDMSA-N 477.944 5.608 0 40 JKAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 408662242 XNLGVWVQBCXSNN-LQLPYNBSSA-N 499.394 5.128 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)c(C)c2)cc1C 408675022 PCVVSYLCHZHMSQ-UHFFFAOYSA-N 476.957 5.223 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)Nc4ccc(C)cc4)cc3)C(=O)[C@@H]2C1 408683378 MRTODUGUCHBANY-UKILVPOCSA-N 493.563 5.345 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)O)cc3s2)cc1 408749944 KALRIJRYNQORJY-ZWKOTPCHSA-N 483.615 5.165 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2s1)c1ccccc1 408750794 RVDDUVPNQHWYTJ-IAGOWNOFSA-N 454.573 5.101 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S1 408813258 MRVGJMBHKCCQGU-UHFFFAOYSA-N 474.787 6.434 0 40 JKAB CC(=O)c1cccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 408915839 ZXGSYMFOKLMAQP-UHFFFAOYSA-N 491.396 5.026 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)SCc2ccccc2)cc1 408924357 HGPJDLXGKMTXIA-LJQANCHMSA-N 454.617 5.365 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2ccc(C3CCCCC3)cc2)c2ccccc2)cc1 408976452 AVKSJVBWGHLJQU-HHHXNRCGSA-N 476.642 6.091 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCC(=O)Nc2c(C)cccc2C)=N1 408987251 FJOIEXURMVNTII-AREMUKBSSA-N 484.625 5.588 0 40 JKAB O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)Nc1ccc(Br)cc1 409006744 LDJDGWFVRAFAMP-UHFFFAOYSA-N 470.348 5.295 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O 409018742 YXDDPRUHGYHJHJ-XLTHYULKSA-N 476.392 5.872 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2ccncc2)c1 409100407 NCQVMRMEVLAIEL-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409121581 WVWHHQTZJKZNMW-IFYYMMSRSA-N 462.515 7.254 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409153245 MFDVOMIIBHYDDW-NRFANRHFSA-N 486.041 5.118 0 40 JKAB COc1ccc(N2C(=O)c3ccc(C(=O)OC(c4ccccc4)c4ccccc4)cc3C2=O)cc1 409176425 MZGUJTDWMWGUAT-UHFFFAOYSA-N 463.489 5.442 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 409192805 BLMBVKGYHRUMFP-WGOQTCKBSA-N 485.992 7.622 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409310682 CIZPAVMRRYXFFA-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccc(Cl)cc1Cl 409361621 DKKPAIMZNZGAMT-CSKARUKUSA-N 481.836 5.880 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Br)ccc1OCc1ccccc1 409376517 YOPPWKAPWCVKFK-NRFANRHFSA-N 485.403 5.796 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c(OC)c1 409381213 KTIIEEPUVHFGEQ-UHFFFAOYSA-N 474.966 5.027 0 40 JKAB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=O)N(c4ccccc4)C3=O)c3ccccc32)o1 409390748 GUWATSWFHYVMPU-XKZIYDEJSA-N 458.495 5.310 0 40 JKAB C[C@@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccccc3)ccc2O1 585266487 DFHTYXAHWJHPDP-HHHXNRCGSA-N 481.951 5.533 0 40 JKAB Cc1ncc(C(=O)N2CCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)c(C)n1 643567968 GEOYDVQJZZUHAZ-UHFFFAOYSA-N 494.979 5.183 0 40 JKAB CN(C)c1ccc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)cc1 643568119 KIDODSPTUNZSOW-WUFINQPMSA-N 468.645 5.244 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC[C@H](Cc4cnc5ccccc5c4)CC3)c2C)cc1 643586758 BVPSRVVNEHADJY-QHCPKHFHSA-N 464.609 6.704 0 40 JKAB Cc1onc(C(C)C)c1C(=O)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643588335 DJVAXAPAELPTNW-UHFFFAOYSA-N 473.661 7.110 0 40 JKAB COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NC[C@@H]3Cc4ccccc4O3)ccc2c1 1547205807 KKOXPAGBNLZJBC-QHCPKHFHSA-N 495.531 5.186 0 40 JKAB CCCC[C@@H](CC)Cc1ccsc1[Sn](CCCC)(CCCC)CCCC 1857794469 IVEZAXBOQRGWCZ-LOSFGHDGSA-N 485.410 8.563 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)o2)cc1Cl 886579 RYHSDSBSVJWLBD-UHFFFAOYSA-N 478.961 5.682 0 40 JKAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)Nc1ccccc1 888350 VPOGYEMJVATRFN-KRWDZBQOSA-N 464.978 5.619 0 40 JKAB COc1ccc(NC(=S)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C2CCCCC2)c(OC)c1 920122 KWEPECXRUHVNIV-UHFFFAOYSA-N 479.646 5.694 0 40 JKAB COc1ccc(NCc2nnc(SCCN3CCCCC3)n2-c2ccc(Cl)cc2)cc1 925418 BSWRAAKTPMDOGZ-UHFFFAOYSA-N 458.031 5.119 0 40 JKAB COc1cc2cc(CN(Cc3ccc(C)cc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC 1335728 SVDJPTGPZKPIKV-UHFFFAOYSA-N 475.520 5.227 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)c1ccccn1)c1cccc(C(F)(F)F)c1 1338994 UBSFTZZAMAWVPR-JOCHJYFZSA-N 487.547 5.999 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CCc5ccccc54)n12)CCCC3 1376489 FSBCZDLJMWKOOW-UHFFFAOYSA-N 463.632 5.023 0 40 JKAB O=C(C[C@H](Cc1ccccc1)C(=O)Nc1nc2ccccc2s1)Nc1nc2ccccc2s1 1442711 ACMUJGIUVWHFTI-KRWDZBQOSA-N 472.595 5.732 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c2ccccc12 2052025 DDYDVWXXQSRICK-UHFFFAOYSA-N 457.327 6.971 0 40 JKAB Cc1cccc(NC(=O)c2cccc(NC(=O)[C@@H](C)c3cccc(C(=O)c4ccccc4)c3)c2)c1 2069898 MJRPEAFVIHRJSR-NRFANRHFSA-N 462.549 6.221 0 40 JKAB CCOc1cccc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(=O)OC(C)C)c1 2088378 KZQPVRLAOMRPTD-UHFFFAOYSA-N 478.397 6.938 0 40 JKAB COc1cc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(C)cc2)N2N=CNC2=N3)cc(OC)c1OC 2231994 RVVAQCYQICJDNW-RRPNLBNLSA-N 496.567 5.133 0 40 JKAB Cc1nn([C@H]2CCOC(C)(C)C2)c2c1[C@@H](c1ccc(Br)cc1)SCC(O)=N2 2398613 WNLTZARHVODBMJ-MAUKXSAKSA-N 450.402 5.508 0 40 JKAB Cc1ccc2nc(N3C(=O)c4oc5ccc(Cl)cc5c(=O)c4[C@H]3c3cccc(O)c3)sc2c1 2441631 DYLRSSPXBNNHLM-OAQYLSRUSA-N 474.925 5.820 0 40 JKAB Cc1c(-c2nc(-c3ccccc3)n(-c3ccccc3)n2)oc2ccc(Br)cc2c1=O 2635377 FHORYDVLDKSSLB-UHFFFAOYSA-N 458.315 5.779 0 40 JKAB C[C@H](OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)N[C@H]1CCCc2ccccc21 2640902 DDBDNGJHOPGVAO-BVZFJXPGSA-N 484.983 6.294 0 40 JKAB Cc1ccc(Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc32)CCCCC4)cc1 2686474 HHANNICYXLQBIF-UHFFFAOYSA-N 450.991 5.493 0 40 JKAB COc1cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccccc1Cl 2910697 YSEKDGPOVFEELC-YBFXNURJSA-N 451.837 5.051 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3012250 OSNGNJYZADCDOG-DNVCBOLYSA-N 478.858 5.486 0 40 JKAB Cc1ccc(-n2nc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)sc2=S)cc1Cl 3297448 NBTMYAWXABFRKU-UHFFFAOYSA-N 478.108 6.545 0 40 JKAB O=C(/C=C/c1ccc(OC(F)F)cc1)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 3327520 VBQNIJJJWRELSS-QGFLDLQWSA-N 466.915 6.384 0 40 JKAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)C1=O 3341055 HZLDFMDJUCWZOD-RUZDIDTESA-N 497.979 5.426 0 40 JKAB Cc1ccc(OCc2nnc(SCc3c(F)cccc3Cl)n2-c2ccc(C)cc2)cc1 3364537 XLBQLVJZBCBDMI-UHFFFAOYSA-N 453.970 6.548 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c1 3520113 ZWIWBOQILPVOTQ-UHFFFAOYSA-N 486.549 5.857 0 40 JKAB CCCCCCOC(=O)CCCCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 4133695 GGLPRZAWNPLQJN-XQOSCOKLSA-N 473.613 5.563 0 40 JKAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c1 5948405 PFDLYKMJLDFXAO-UHFFFAOYSA-N 481.540 5.230 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3cc(Cl)ccc3C)cc2c1 6407539 GPRVBSMEHBJCBI-UHFFFAOYSA-N 495.044 5.540 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]2c2ccccc2)sc2c1CC[C@@H](c1ccccc1)C2 8454244 USNGRHCTNMXYBY-MZYLBHOOSA-N 459.611 6.330 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2coc3c(C)c(C)ccc23)c1 8614286 VFQLQDZRDKIXDP-UHFFFAOYSA-N 452.510 6.538 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H]2c3cccc4cccc(c34)[C@@H]2Sc2nc(C)cc(C)n2)cc1 8694178 QLWLTAJPTCNJBZ-RPWUZVMVSA-N 461.612 5.422 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 8722271 FVQWKJIQANKNAA-XATIAHKXSA-N 489.571 5.711 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc(F)cc4)nn3)s2)cc1 8875780 JDQLVMXCLLJLGM-UHFFFAOYSA-N 466.563 5.454 0 40 JKAB COc1ccc2nc(NC(=O)c3nc(SCc4ccc(C)cc4)ncc3Cl)sc2c1 8916404 FGEWUYBFMQPXLG-UHFFFAOYSA-N 456.980 5.601 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1 9063641 LHPUOWWRMXMUNN-UHFFFAOYSA-N 450.941 5.561 0 40 JKAB COc1ccc(-c2c(C)noc2-c2ccc(OCc3ccc(Cl)cc3)cc2O)cc1OC 9186350 RRVKZFTWMMPKIK-UHFFFAOYSA-N 451.906 6.272 0 40 JKAB biogenic O=C(CSc1nnc(C(c2ccccc2)c2ccccc2)o1)Nc1cccc(C(F)(F)F)c1 9199958 TWQFNHFVYYOIIC-UHFFFAOYSA-N 469.488 5.999 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc4ccccc4n32)cc1OC 9288268 BWUYVDGIOGPBCW-DEOSSOPVSA-N 458.493 5.120 0 40 JKAB Brc1cccc(-c2nnc3sc(CN4CCC(Cc5ccccc5)CC4)cn23)c1 9427693 ZYZKFOZMKZBBAN-UHFFFAOYSA-N 467.436 5.675 0 40 JKAB CCOC(=O)c1cccc(-n2c(-c3ccc(C(C)(C)C)cc3)nc3nc4ccccc4nc32)c1 9428517 NFRGKDJEBSFDHQ-UHFFFAOYSA-N 450.542 6.110 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4o3)[C@H](c3ccc(C)cc3)C2)cc1 9443966 ZBENNCAJWLYTNB-QHCPKHFHSA-N 457.555 5.615 0 40 JKAB COc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@H]3c1ccco1 9452801 FLTPUURLIVLXJV-JOCHJYFZSA-N 476.496 5.173 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)c2ccccc2)cc1 9469246 SDWORJRTUTVJAJ-YADARESESA-N 489.620 5.810 0 40 JKAB CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)Cc1cccc2ccccc12 9518342 GLBRDRCOBVEOCH-UHFFFAOYSA-N 464.521 6.418 0 40 JKAB CC(C)OCCCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc2cc(Cl)ccc2c1=O 9546795 OFRPJBJGMSISLU-KRWDZBQOSA-N 474.026 5.009 0 40 JKAB COc1cc(N[C@@H](c2nnc(-c3cccc(F)c3)o2)c2ccc(F)cc2Cl)cc(OC)c1 9561438 BJJUTRFVRXUXHL-OAQYLSRUSA-N 457.864 5.887 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 9599239 FELPTGHEIPQHAW-UHFFFAOYSA-N 469.994 5.345 0 40 JKAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccccc32)cc1OC 9614502 RSZYBNVWVOQHQZ-LJAQVGFWSA-N 473.569 5.143 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)c1c[nH]c2ccccc12 9632996 PWRSUODSRAYYMB-UHFFFAOYSA-N 477.492 5.443 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)c2C)cc1 9666795 IBGNJQFAMHAZGZ-UHFFFAOYSA-N 464.620 5.183 0 40 JKAB COC(=O)c1ccc([C@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1 9679150 XTXWKXXJXLVBNG-DEOSSOPVSA-N 457.917 5.575 0 40 JKAB COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2cc(Cl)cc(Cl)c2)cs1 9785042 PHRVYSPKKGQDKD-UHFFFAOYSA-N 451.335 5.284 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)cc(Cl)c1OCc1ccc(Br)cc1 9849789 YUSMOTVPRYKTQI-UHFFFAOYSA-N 476.798 6.701 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc(C)c4OC)cc3n2)cc1 9906669 SISGMSNJGKQVNS-UHFFFAOYSA-N 473.602 5.207 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 10111842 YXKPLGBBAGJIFT-JOCHJYFZSA-N 478.658 5.674 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)o1 10213277 HXPIASOBJDZAJM-BTYIYWSLSA-N 467.497 5.960 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3)cc2C)cc1 10358903 UJMNZFHGKQFUAQ-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2)cc1 11667372 ILARAWPZKSWCSO-QFIPXVFZSA-N 455.377 5.298 0 40 JKAB Cc1c(CC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 11867358 XDXQVCUGAVVYSQ-JRPXNJEYSA-N 485.580 5.519 0 40 JKAB biogenic COc1cccc(OCCn2c([C@H]3CC(=O)N(c4cc(Cl)ccc4OC)C3)nc3ccccc32)c1 12062085 SMFJTSFUPDQHPJ-SFHVURJKSA-N 491.975 5.306 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1 12195567 GZDUMZKBMZQIHH-WIYYLYMNSA-N 457.418 6.475 0 40 JKAB Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)Nc4ccccc4Cl)sc3n2)cc1 12249991 WUKXANLDMNNSSL-UHFFFAOYSA-N 459.958 7.020 0 40 JKAB COc1ccc([C@@H](NC(=O)C2CCCCC2)c2nccc3cc(OC)c(OC)cc23)cc1OC 12371235 BPGPVWHSLBSVQX-RUZDIDTESA-N 464.562 5.055 0 40 JKAB CC1=C[C@@H](c2ccc(Cl)cc2)[C@](C(=O)O)(C(=O)n2nc(-c3ccccc3)cc2-c2ccccc2)CC1 12416744 BHBPHDUYYBUGKG-QCDSWUKFSA-N 496.994 7.106 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12 12486739 YLSBDGMNQZGESR-UHFFFAOYSA-N 453.926 5.829 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)N(C1CCCCC1)C1CCCCC1 12558754 UDWFJIBYAWHISY-IBGZPJMESA-N 465.594 5.144 0 40 JKAB CCC[C@@H](CNC(=O)CSc1nnc(C)n1C1CCCCC1)c1ccc(Cl)cc1Cl 12569416 CYLIJSHYLCKVNS-INIZCTEOSA-N 469.482 6.191 0 40 JKAB C[C@@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 12681779 OKVYPSYPQOLUQU-CYBMUJFWSA-N 467.645 5.432 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)Nc1ccc(N2CCCCC2)cc1 12700956 BUOGJIYLTHQBFU-UHFFFAOYSA-N 465.623 5.764 0 40 JKAB Cc1nc(C(C)(C)C)nc2sc(C(=O)Nn3cnc4scc(-c5cccs5)c4c3=O)c(C)c12 12885147 KAIAODQBOSWQJD-UHFFFAOYSA-N 495.655 5.489 0 40 JKAB CCOC(=O)c1c(NC(=O)CN(C)C2CCCCC2)sc(C(=O)Nc2ccc(C)cc2C)c1C 13038806 JJGMXCGHIBRPTR-UHFFFAOYSA-N 485.650 5.305 0 40 JKAB CCCN1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CC1 13041165 YUEGMIKBCTUJBG-UHFFFAOYSA-N 459.084 5.658 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl 13056566 SIMBMWFIUXIBQP-UHFFFAOYSA-N 457.914 5.292 0 40 JKAB CCOc1ccccc1CN(C(=O)c1cc2sccc2n1C)C1CC(C)(C)NC(C)(C)C1 13083084 DQDVHARIVGWFRZ-UHFFFAOYSA-N 453.652 5.590 0 40 JKAB Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)ccc1Br 13098644 YNEBQEBCJNCDCS-ZDUSSCGKSA-N 485.831 5.084 0 40 JKAB CN(C)c1ccc([C@@H](CNC(=O)CSc2ccc(Cl)cc2)c2c[nH]c3ccccc23)cc1 13098994 UVNNYAZXCFUDMU-HSZRJFAPSA-N 464.034 5.928 0 40 JKAB CCCCc1ccc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)cc1 13100653 QJWVMCZQPYKUAP-UHFFFAOYSA-N 487.647 5.085 0 40 JKAB CCN(CC)C(=O)[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccccc1 13113432 OFZIOTYSCPNHQC-HSZRJFAPSA-N 457.603 5.090 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 13117204 AMSHSEXEGWYZML-HNNXBMFYSA-N 470.982 5.167 0 40 JKAB O=C(Cc1c(Cl)cccc1Cl)Nc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2s1 13128949 RAVUXNVJLZBGGN-UHFFFAOYSA-N 482.314 6.865 0 40 JKAB Cc1ccc2c(COC(=O)c3c4c(nc5ccccc35)/C(=C/c3ccco3)CC4)cc(=O)oc2c1 13141733 XDZQJGCMSORZCT-NBVRZTHBSA-N 463.489 6.086 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495823 XLOFBTULMWJVSA-MHZLTWQESA-N 484.648 5.524 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O 13495920 QVINCDDXZIOUJN-RUZDIDTESA-N 486.664 5.473 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4Cl)n12)CC[C@H](C)C3 13499694 UEGCIWLBMVQLJB-NSHDSACASA-N 458.012 5.156 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500486 GQVGAOBKMGFVSI-XMMPIXPASA-N 476.650 5.399 0 40 JKAB COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1 13514262 NEIXKIQHAAQBEH-HNNXBMFYSA-N 480.389 5.080 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1 13669086 FFRDEUIKYGGALU-UHFFFAOYSA-N 480.586 5.150 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 13799508 FYYACNQOJCPHQJ-IAPPQJPRSA-N 495.450 8.195 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)c(C)c1 13879459 AWHCEVJISCEDHM-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB Cc1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)c(NC(=O)c2cccs2)c1 13941644 RENHTMXIIZRWCP-UHFFFAOYSA-N 461.568 5.875 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 14070632 KAIVBCKTCLFOHY-LJQANCHMSA-N 493.589 5.544 0 40 JKAB Cc1ccc(C)c2sc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)nc12 14270813 AXFCUWNYGZMYMT-UHFFFAOYSA-N 470.417 5.956 0 40 JKAB O=C1Nc2c(Cl)cc(Cl)cc2[C@]1(O)c1sc(NC2CCCCC2)nc1-c1ccccc1 14360589 RUMPFWVFGTYNNO-QHCPKHFHSA-N 474.413 6.050 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1 14405168 BXGYPFAJWYQYGI-UHFFFAOYSA-N 489.373 5.756 0 40 JKAB CCOc1ccc(Br)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN21 15016727 BDCVRIMCKXBOFQ-XMSQKQJNSA-N 455.377 6.152 0 40 JKAB Brc1ccc(NCc2c(OCc3cccc4ccccc34)ccc3ccccc23)cc1 15230388 XILJCCOEOKBPSD-UHFFFAOYSA-N 468.394 7.947 0 40 JKAB Clc1ccccc1-c1nnc([C@@H](NC2CCN(Cc3ccccc3)CC2)c2ccccc2)o1 15733710 VHMZGEVPWGURDE-VWLOTQADSA-N 458.993 5.734 0 40 JKAB O=C(NCCOc1ccccc1Cl)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 16450509 FDLBDEAMHLIEJV-UHFFFAOYSA-N 466.748 5.626 0 40 JKAB Cc1cccc(-n2c(-c3ccccc3)nn(CC(=O)Nc3ccccc3C(F)(F)F)c2=S)c1 16769369 RKVZKIAGKDYVOM-UHFFFAOYSA-N 468.504 6.036 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3c(C)cccc3C)CC2=O)cc1 16903450 SLEJOSFULHNTDO-ILBGXUMGSA-N 483.612 5.176 0 40 JKAB Cc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3c2cnn3-c2ccccc2)cc1C 17052928 VJRKQYMJMWTLEV-UHFFFAOYSA-N 493.590 5.642 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3cccc(C)c3)cc2Cl)cc1 20037966 RHUGYJTXDPZBNP-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccccc1 20049367 INERPRKOEFOEDI-SANMLTNESA-N 497.060 5.096 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(OCCSc2ccccc2)cc1 20107672 RAPQOAWRVFESDP-UHFFFAOYSA-N 492.493 6.828 0 40 JKAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(C(C)(C)C)cc1 20293969 RCNNOBSFNMPDLB-LPWQTFTOSA-N 469.603 5.493 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1 20493030 KTUZQPVHSIFDHR-DEOSSOPVSA-N 466.603 5.038 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cccc(Oc2ccccc2)c1 20802838 YJDYXFPSBKSKSB-SVBPBHIXSA-N 497.595 5.990 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1 21124570 SNJQPZPDHHVQDJ-UHFFFAOYSA-N 472.029 5.176 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1c(C)cc(C)cc1C 21935883 YVBGPAZNIASCJU-SFTDATJTSA-N 462.619 5.377 0 40 JKAB CCOc1cc(CNn2c(CC)n[nH]c2=S)cc(Br)c1OCc1ccc(F)cc1 22110444 PVSQRWLRJAAUOJ-UHFFFAOYSA-N 481.391 5.126 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2cc(Cl)ccc2C)cc1 22277673 FYJLQKSRPHEBMJ-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB O=C(OCc1coc(-c2cccs2)n1)c1cccc(C(=O)OCc2coc(-c3cccs3)n2)n1 22623459 IMAYKBNVCKPXIR-UHFFFAOYSA-N 493.522 5.229 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)cc1 22713301 KTBQEPMKSVVXDU-SFHVURJKSA-N 477.004 7.803 0 40 JKAB Cc1nc2sc([C@H](c3cccc(Cl)c3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 23157733 WRNSLZRRGPDKQR-NRFANRHFSA-N 453.011 5.502 0 40 JKAB Cc1occc1-c1nnc(Sc2ncnc3scc(-c4ccc(Br)cc4)c23)n1C 25056840 NDHCKXCFZVNOEX-UHFFFAOYSA-N 484.404 5.969 0 40 JKAB C[C@H](NCCc1ccccc1)c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1 26489026 IVJMPNWKSHRNIF-KRWDZBQOSA-N 492.505 5.164 0 40 JKAB Cc1ccccc1Cn1c([C@@H]2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21 27792793 BWCKDOLBBASVPQ-LJQANCHMSA-N 460.375 5.676 0 40 JKAB Cc1occc1-c1nc2s/c(=C/c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)c(=O)n2n1 28166539 ZUEJXXNJIGLAMN-RQZCQDPDSA-N 477.851 5.199 0 40 JKAB O=C(NCC(F)(F)F)c1ccc(CN(C(=O)c2cc(F)c(Cl)cc2Cl)C2CC2)cc1 29078723 LXVYQPDIAWCPFP-UHFFFAOYSA-N 463.258 5.229 0 40 JKAB C[C@@H](OC(=O)c1cccc(Nc2ncccn2)c1)c1nc(-c2cccc(C(F)(F)F)c2)no1 30837510 ASWBHEGEFZVUAB-CYBMUJFWSA-N 455.396 5.207 0 40 JKAB Cc1cc(NC(=O)COc2cccc3ccccc23)ccc1NC(=O)c1cc2ccccc2o1 32114521 WKNFIZLDMPBWHI-UHFFFAOYSA-N 450.494 6.164 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 32125084 GGMVXPCKPCHODI-UHFFFAOYSA-N 459.615 5.629 0 40 JKAB O=C(CSc1ccc2ccccc2c1)Nc1nc(-c2ccc(Br)cc2)cs1 32692915 IWNMRHWRIZTHJU-UHFFFAOYSA-N 455.402 6.457 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)cc12 33786780 BVZGNQLKEJCRBU-QFIXIFRTSA-N 489.037 6.210 0 40 JKAB Cc1ccc(C(=O)O)cc1NC1=NC(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)S1 35042674 FCJVFRBNMRXDRW-WSDLNYQXSA-N 478.957 6.008 0 40 JKAB O=C(CSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1)Nc1cc(F)ccc1F 35339720 BAGOINNYYHTKQE-MTJSOVHGSA-N 467.472 5.220 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1Cl)C(c1ccc(C(C)(C)C)cc1)=N2 35397167 GCRUQRVVHRKPKS-UHFFFAOYSA-N 497.108 6.023 0 40 JKAB CCOc1ccccc1CNC(=O)C1CCN(c2ncccc2-c2nc(-c3cccc(C)c3)no2)CC1 35528051 UFJVASRCPWTBDC-UHFFFAOYSA-N 497.599 5.039 0 40 JKAB COc1ccc(NC2=NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)S2)cc1 35645562 ZRGPRVRQDDEENI-OEAKJJBVSA-N 480.973 6.019 0 40 JKAB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C\c1ccc(-c2c(Cl)cccc2Cl)o1 35648131 PQHCEVWGBFTHKN-SXGWCWSVSA-N 484.191 7.452 0 40 JKAB O=C(Nc1cccc(CN2CCOCC2)c1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 36617868 YLTCGOAYJAQNSX-UHFFFAOYSA-N 486.519 5.190 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 38771822 LUTJMNDSTNMOTG-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N(C1CC1)[C@@H]1CCCc2ccccc21 40071051 RIAQLVZEPINNSL-HXUWFJFHSA-N 461.612 5.255 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 44885724 SSCOUBLAFINBKH-RUZDIDTESA-N 466.603 5.322 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2cccs2)cc1Cl 46022341 JHJXPHUDJRWXHL-UHFFFAOYSA-N 462.040 6.034 0 40 JKAB Cc1cc2c(cc1Br)C(=O)[C@](CN1CCCC1)(Sc1ccc(Cl)cc1)CO2 55153260 USSKLJUEWVZGCR-OAQYLSRUSA-N 466.828 5.613 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)nc2c1 57315570 NRZMUOLEXPQJGU-DTQAZKPQSA-N 493.588 6.844 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)c(OC)c1 57315604 YLUUOHQLOKYTAA-UHFFFAOYSA-N 453.292 5.527 0 40 JKAB CC[C@H](C)Sc1ccc(NC(=O)CCn2cnc3c(C)cccc3c2=O)c(C(F)(F)F)c1 58171793 HTUNDRQUAJJKNE-HNNXBMFYSA-N 463.525 5.643 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(Cl)c4)nc3c2)c(OC)c1 59294273 VJIHJLTYBFEARL-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB S=C(NCCc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)o1 62637609 IROQGGCMEOOOTJ-IBGZPJMESA-N 488.838 5.964 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1cc(Cl)cc(Cl)c1 67216245 VFVHIVHTEPDKEK-UHFFFAOYSA-N 480.373 5.624 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1cc(F)ccc1F 67216474 QOUJJTQXGPYCTH-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 67216594 HJKRIEDMARISSU-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2cc3cc(Cl)cc(OC)c3o2)sc2c1CC[C@H](C)C2 67339452 DNDVRQQSMBCNTL-CFNZNRNTSA-N 473.978 6.110 0 40 JKAB Nc1nnc(SCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)s1 89821520 HEPMTPXUFYLREN-ZZIVKNFNSA-N 461.616 5.036 0 40 JKAB COc1cccc([C@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)c1 100425774 QUTKBWLGWRDVTL-BCHFMIIMSA-N 492.497 6.808 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)c4ccccc4)[C@H](c4ccco4)C3=C(O)C2)cc1 100429446 CQSGQIRHQUVHOS-YKGWIAGDSA-N 490.559 7.152 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)C1 100605908 CEUKUYNHOGSBNJ-UPCLLVRISA-N 475.580 5.780 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)Nc5cccc(OC(F)(F)C(F)F)c5)(C4)C2)C3)cc1 100730229 AZEAILSWHNGOKA-RIZNVZOMSA-N 461.499 6.708 0 40 JKAB CC(C)[C@@]12CC[C@](C)(O1)[C@H](Oc1cccc(Cl)c1CNS(=O)(=O)c1ccc(F)cc1)C2 100941358 RQDFPMJEAUJJQG-VJBWXMMDSA-N 467.990 5.073 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc3ccccc23)C(=O)N1c1cc(Cl)cc(Cl)c1 102706269 IWVMXDZNASXNLL-CCDWMCETSA-N 489.358 6.198 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 102717970 GOKQVEOIHKKPNE-HKBOAZHASA-N 483.749 5.154 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)nnc1-c1cccs1 102891111 PYDHKLRKJIJFNN-BSDSXHPESA-N 468.648 5.037 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3C[C@@H]2c2ccccc2)c1 103496383 PXTHNYSTAZNJGQ-UVNLRGGCSA-N 464.565 5.485 0 40 JKAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 107555560 ITVNFZYYNIXJQE-UHFFFAOYSA-N 495.830 5.332 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3ccccc32)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 107611267 XMGXOVREAOAMHO-WQRHYEAKSA-N 483.351 5.902 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)c1ccccc1 118916188 WXPROVOMHYNFTO-BHDXATSKSA-N 498.663 7.400 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)C5(C[C@]4(C)[C@H]3CC[C@@]21C)SCCS5 118936305 VTDLZTLYMKYEIO-IFRJGRLFSA-N 478.852 8.255 0 40 JKAB O=C1S/C(=C/c2cccc3ccccc23)C(=O)N1Cc1ccc(I)cc1 215209081 BQBIHBAFBZWDCQ-XDHOZWIPSA-N 471.319 5.681 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)NC(C)C)cc1 222744657 AFVXVIAVFODQQA-QHCPKHFHSA-N 463.449 5.820 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1OCC 222855430 JHGUMHXLNNHLBF-LJQANCHMSA-N 489.056 5.402 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222893762 SMBOIKBHIQMGIY-OAQYLSRUSA-N 460.593 5.680 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 222913873 ISYNEMYODSJRMK-MRXNPFEDSA-N 493.412 5.075 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222933404 WFMUZMBKDFYTAM-KRWDZBQOSA-N 479.448 5.828 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 222972874 ZIGCTYMEGLYSMX-KRWDZBQOSA-N 487.427 5.857 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1C 223167016 DAFVDUYKPUBCII-HHHXNRCGSA-N 472.629 5.075 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 223268145 FMHQVQADWZXHKM-MHZLTWQESA-N 486.656 5.448 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223297980 MHXAQAZNNBPLMA-VWLOTQADSA-N 450.667 5.947 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 223408275 PDMSQIMNMLHGJX-SFHVURJKSA-N 465.421 5.486 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)ccc1C 223585091 CVZZCGCHIKGNRL-FIPFOOKPSA-N 491.075 6.054 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC1CCCC1 223788250 XLNOQJNNFWODIX-SFHVURJKSA-N 493.500 6.011 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 223818225 OYRIDBZCUURDCC-NRFANRHFSA-N 465.421 5.404 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-c1nccs1 223886838 SHZYLLKUVNKOCF-PKTZIBPZSA-N 474.659 5.189 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223976244 XPQMDJHUFQBLEY-AWEZNQCLSA-N 486.237 5.242 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 224007127 KAQSUEMNIAIARU-SFHVURJKSA-N 475.460 5.965 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccc(C(C)(C)C)cc1 224185227 DABXQWJFYOHOSO-UHFFFAOYSA-N 458.602 5.534 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224209670 UAUHWFVQZAGDKM-KRWDZBQOSA-N 467.462 5.416 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 224268359 ATGFGZVYXSDBAA-LJQANCHMSA-N 452.982 5.062 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1C(=O)N1CCCCC1 224321436 BRKHIWAGYGCAJW-UHFFFAOYSA-N 480.611 5.735 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccccc1Cl 224477611 VSDJOPMXKXGLSG-UHFFFAOYSA-N 460.755 6.333 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 224529595 NCXVDDPUBPMIBS-HSZRJFAPSA-N 475.054 5.307 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 224654045 LCFPHTBGKJTISA-XMMPIXPASA-N 459.030 5.387 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1CN(C)S(=O)(=O)c1ccccc1 224812577 OPQMKRNPKNRVFJ-UHFFFAOYSA-N 493.412 5.465 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224835745 TUGOKIHFNPPUBH-AREMUKBSSA-N 463.021 5.356 0 40 JKAB COc1ccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224956434 FZWBVMOSNZTQIF-LJQANCHMSA-N 489.081 5.448 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 225076260 CVABQPYRSPKEOU-QGZVFWFLSA-N 472.994 5.257 0 40 JKAB Cc1ccsc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)C)c(Cl)c1 225120787 UYSIBJKTQDRYOU-VQTJNVASSA-N 471.051 5.877 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 225179876 OLQHFWDLLWKFAK-QFIPXVFZSA-N 477.432 5.629 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 225210769 HTPZSBNCGHUVJK-XMMPIXPASA-N 454.586 5.078 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 225273866 AAWZZHUKLODRFP-XMMPIXPASA-N 491.459 5.937 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccccc1 225316928 YXLLQZFTPDNYAB-AREMUKBSSA-N 466.622 5.111 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 225332116 KTJFGSLRMWVAPG-VWLOTQADSA-N 485.455 6.413 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 225341837 NOEJZZVFBLQCMX-MUUNZHRXSA-N 456.630 5.402 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cccc2ccccc12 225344679 AAWOBMJNNWYDMY-MHZLTWQESA-N 488.628 5.484 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 225352796 IJHAIBWNEHFKJU-HSZRJFAPSA-N 491.459 5.671 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 225421183 PSXQMIJKXGBGMA-SANMLTNESA-N 497.466 6.092 0 40 JKAB O=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCC1 225529265 FXGPYDHIGHWOHL-UHFFFAOYSA-N 475.460 6.699 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 225549691 LTCWOVQVBMOPIV-RUZDIDTESA-N 499.051 5.407 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 225616516 KIBUAOKEJKCWSY-WZONZLPQSA-N 477.070 5.304 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2sccc2C)c1 225623503 VGWBXHFVLWFNOM-YADHBBJMSA-N 450.633 5.070 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Cl 225749888 IUNWYXBVHQBOKD-HRAATJIYSA-N 481.420 5.103 0 40 JKAB COc1ccc(C(=O)n2c(N)c(C(=O)Nc3cc(Cl)ccc3C)c3ccccc32)cc1OC 226819794 IWQBFMNKTIIQHK-UHFFFAOYSA-N 463.921 5.143 0 40 JKAB COc1cccc2c1O[C@](C)(CCCC(C)C)[C@@H]1C[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3O[C@@H]21 257204411 AULANUZSBMNLSP-HNBRKMGHSA-N 473.654 6.376 0 40 JKAB Cc1cc(C)n(-c2ccc(C(=O)N3CCC[C@H]3c3cncc(Oc4ccc(Cl)cc4)n3)cn2)n1 257207522 BICYIYAWJBOOLO-QFIPXVFZSA-N 474.952 5.097 0 40 JKAB COCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@H]2[C@@H](NCCCc3ccccc3)CCC[C@H]21 257227829 FRCSYMOTHFYLNX-RAKSCHNQSA-N 455.042 5.062 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(C(F)(F)F)cc3)N2)cc1 257342820 ZQGLWMRTVUZMQX-VJTSUQJLSA-N 498.593 6.606 0 40 JKAB C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3Br)o2)S1 260769335 LPGZSQZZXOFPPQ-OITMNORJSA-N 458.356 5.833 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1NC(=O)c1ccc(Cl)cc1 408557500 NCEMZBFRZFXPNR-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccccc3OC)cc2)cc(Br)c1OC 408557564 ORUYQWMGYPPEGH-UHFFFAOYSA-N 472.335 5.910 0 40 JKAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Br)cc1 408560665 MZGAXKOHUIMXIJ-UHFFFAOYSA-N 481.419 5.535 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2cccc(C)c2C)cc1 408583367 ZMQPCSVOGJFHQW-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccccc3N(Cc3ccccc3)S(C)(=O)=O)ccc21 408618969 HEWKMJBOLUTPQF-UHFFFAOYSA-N 497.620 6.033 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1Cl 408620285 NOJLAVABIOAGIR-UHFFFAOYSA-N 459.011 5.148 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408633712 LQLVHEWURUVTPN-WQRHYEAKSA-N 458.326 6.256 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408634110 PEMMTHYTUQWOSG-WQRHYEAKSA-N 458.326 6.256 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2c(C)cccc2C)cc1 408644824 IHYOTHCPDBNUBF-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408677263 BVTQUAHRDOFOJO-FQEVSTJZSA-N 479.385 5.590 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 408677333 CPQQOXNMGUPGQR-SFHVURJKSA-N 472.994 5.472 0 40 JKAB Cc1ccccc1-n1nc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)nc1-c1ccccc1 408699089 UMZSUOFDSSUEQR-UHFFFAOYSA-N 473.532 5.949 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1 408700168 BMYVTPCNLMCUAQ-INIZCTEOSA-N 485.433 5.165 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(N(CC)S(=O)(=O)c3ccc(SC)cc3)cc2)cc1 408700899 NVDHNIHDZTXDJZ-UHFFFAOYSA-N 498.626 5.053 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)S2)cc1 408781675 CTYRIFSDLPMYNI-VVNKCDPRSA-N 485.436 6.734 0 40 JKAB Cc1ccc(C2=N/C(=C/c3cc(Br)ccc3OC(=O)Cc3ccccc3)C(=O)O2)cc1 408848753 YEEBEARLRHXSBL-RCCKNPSSSA-N 476.326 5.250 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(-c2ccccc2)cc1 408919394 XHKFPAQHOGESQH-AYQSDIEASA-N 461.948 6.101 0 40 JKAB Cc1ccc(COc2ccc([C@@H]3Nc4c(C(=O)O)cccc4[C@H]4c5ccccc5C[C@H]34)cc2)cc1 408995725 MZBOSMXKXDYFMN-NHKHRBQYSA-N 461.561 6.743 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(C(C)(C)C)cc4)c(OC)c3)C(=O)O2)cc1 409008723 BXJAXPZCLNRPLQ-ULJHMMPZSA-N 499.563 5.955 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccccc1OCc1ccc(Cl)cc1Cl 409095393 CHNTYMNZJGYHBO-NVMNQCDNSA-N 464.270 7.084 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccc(Cl)cc2)c1 409098609 OKGBSUMUJBHIKJ-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CCCc1sc2nc(SCc3ccccc3Cl)n(-c3ccc(OC)cc3)c(=O)c2c1C 409112607 FDQXNIJGACYURN-UHFFFAOYSA-N 471.047 6.662 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(I)c1OCc1ccccc1 409118687 PPLUDCBTMYROFF-UHFFFAOYSA-N 473.354 6.108 0 40 JKAB COc1cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccccc1 409121455 ZYMDKVAHOQPURA-RUZDIDTESA-N 485.536 5.340 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)o1 409232467 IESHVHFDJYXWJV-RGVLZGJSSA-N 496.928 5.282 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409356055 DSFNFAXHQVBQCG-INIZCTEOSA-N 494.020 5.326 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccncc1 409360517 QNYDLKKXTRYFTR-MTJSOVHGSA-N 452.919 5.564 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)c(Cl)c2)c(C)c1 409367234 MHPRABGZFQUCLR-UHFFFAOYSA-N 485.049 5.446 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409389349 OPHZLRDAFAWXNR-UHFFFAOYSA-N 480.630 5.489 0 40 JKAB COc1ccccc1-c1ccccc1CN1C[C@@H](c2ccc(F)c(F)c2)[C@@]2(CCCC(=O)N2)C1 1848355707 IAIHACDLCBINIP-NEKDWFFYSA-N 462.540 5.279 0 40 JKAB CC(C)N1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)C1=O 2037884851 AGXDNASJWLAABY-UHFFFAOYSA-N 483.052 5.605 0 40 JKAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1cccc2ccccc12 649509 MWCXYZWQGPZGGV-UHFFFAOYSA-N 466.010 5.756 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)sc2nc(-c3ccc4c(c3)OCO4)ccc12 661470 RCKVIKOGUOZRJR-UHFFFAOYSA-N 491.878 6.199 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc(C(=O)Nc2ccc(C)cc2)c1C 871195 CSMIBBIFPFOWLY-UHFFFAOYSA-N 472.950 5.075 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)N[C@@H](C)c2ccccc2)cc1 884271 GCLUGJVSENHARB-NRFANRHFSA-N 485.653 5.791 0 40 JKAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(Br)cc1 901790 VWFRBAQQQQEEJX-UHFFFAOYSA-N 458.259 5.249 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3c(C)cccc3C)nnc2-c2ccccc2)cc1 1222363 OHMKTTZGBCUAAA-LJQANCHMSA-N 458.587 5.679 0 40 JKAB Cc1cc2ccccc2n2c(SCC(=O)N3c4ccccc4Sc4ccccc43)nnc12 1223214 HGLDHBUTZHOJSS-UHFFFAOYSA-N 454.580 6.113 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3ccccc3CC)c(C(=O)Nc3cccc(C)c3C)sc2n1 1320811 YMHIKOREBJHNOA-UHFFFAOYSA-N 488.613 5.392 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)cc1 1339589 GRVBPYRUSRASJB-UHFFFAOYSA-N 477.615 5.029 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1ccc(Cl)c(Cl)c1 1385389 SBYSUINCAZWOAK-QHCPKHFHSA-N 455.366 5.473 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1 1858009 HDVZGUHTCGLHFC-XBXARRHUSA-N 487.770 7.424 0 40 JKAB FC(F)(F)c1cccc(N2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2)c1 1895218 FYTXNZMMAKZZKH-UHFFFAOYSA-N 474.939 6.357 0 40 JKAB CCCCOc1ccccc1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 1954037 OXXZPJRHNOIPMJ-UHFFFAOYSA-N 496.007 5.682 0 40 JKAB COc1cccc(C(=O)Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc3c2)c1 1985471 ABKDLXKVOQODGB-UHFFFAOYSA-N 474.818 6.360 0 40 JKAB biogenic O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1cccc2ccccc12 2056895 JRCIRUUOCGHACG-UHFFFAOYSA-N 477.745 7.316 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccc(Cl)cc2)cc1 2093377 IADIEQGJDXHMTK-UHFFFAOYSA-N 477.033 6.498 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccccc1-2 2104298 YQMYCVMYPQCEAL-DEOSSOPVSA-N 478.574 5.384 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc(OCC)c1OCC 2310336 LOGBIXVLRVQNHG-UHFFFAOYSA-N 476.598 6.720 0 40 JKAB Cc1nc(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2c(C)c(C(=O)O)sc2n1 2626516 HWSCZIUCMJSPAU-QMMMGPOBSA-N 489.928 5.798 0 40 JKAB O=C(CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)NC1CCCC1 2634614 XNUUUVSLQRLBAC-UNOMPAQXSA-N 492.403 5.668 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)N(C)c4ccccc4)n2)Cc2ccccc2O3)cc1 2693272 ZSEVUJHMLCBGLD-UHFFFAOYSA-N 469.566 5.604 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 2708983 HXXYIDFMJHWYRM-UHFFFAOYSA-N 494.457 5.541 0 40 JKAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccccc1C(F)(F)F 2719983 OKKOJPZGPYCECF-UHFFFAOYSA-N 497.951 5.284 0 40 JKAB CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1 2723412 WLGBXVTYFJQWBU-UHFFFAOYSA-N 491.013 5.233 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2c1CCCCC2 2736677 VSSVOZOUEFZAMX-UHFFFAOYSA-N 462.596 6.333 0 40 JKAB Cc1cccc(N[P@@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C)c1C 3197797 SPQNGIMXDCIAFE-UMSFTDKQSA-N 473.492 5.891 0 40 JKAB O[C@@H](CN(Cc1ccccc1)Cc1ccccc1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 3210197 LYNXUHAGKSBEKX-VWLOTQADSA-N 489.446 7.165 0 40 JKAB CC(C)(C)c1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc(C(C)(C)C)c1 3213812 XPPHMBFFCHWDPO-UHFFFAOYSA-N 469.931 6.749 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3nc4ccc(SC(F)F)cc4s3)c3ccccc3n2)cc1 3241826 ZHVAPXKPEAIUNX-UHFFFAOYSA-N 477.561 7.387 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 3266985 STNZXYKQRXWOFK-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB CC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCc3csc(-c4ccccc4)n3)c2C1 3289475 GWPYEBBUXLDMQN-IBGZPJMESA-N 456.611 6.866 0 40 JKAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)Nc4ccc5ccccc5c4)cc3C2=O)c1 3334664 XOLVIMHBLRKCRT-LJQANCHMSA-N 492.531 5.441 0 40 JKAB CCOC(=O)Nc1ccc2c(COC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)cc(=O)oc2c1 3376022 HRVBIWHPLYMIMR-UHFFFAOYSA-N 498.491 5.835 0 40 JKAB Cc1ccc2c(COC(=O)c3cccnc3Nc3cccc(C(F)(F)F)c3)cc(=O)oc2c1 3415587 MUNKQUDUPFXYMM-UHFFFAOYSA-N 454.404 5.616 0 40 JKAB O=C(C1CCCCC1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(Cl)cc1 3635705 ZPCFUAKZBPHOBB-UHFFFAOYSA-N 472.006 6.267 0 40 JKAB O=C(CSc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1)OCc1ccccc1 3658668 FVCWHKQUCHHQEM-UHFFFAOYSA-N 469.541 6.062 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)C(=Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 4108914 HHAZTWDDGFFHLA-UHFFFAOYSA-N 478.392 6.385 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 4109819 TYEGTWFHNZKBQT-UHFFFAOYSA-N 451.514 5.221 0 40 JKAB COC1(c2ccccc2)c2cc3ccccc3cc2C(OC)(c2ccccc2)c2cc3ccccc3cc21 5203205 OJVLOUVVROVOPL-UHFFFAOYSA-N 492.618 8.183 0 40 JKAB COc1ccc(C2=NN(c3cc(Cl)ccc3Cl)[C@@H](c3ccc(Br)cc3)C2)cc1 6924927 FIDUWQVUBUKOLP-OAQYLSRUSA-N 476.201 7.120 0 40 JKAB C[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@@H]1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 8452675 MGRDNSMSSKCMOK-LZCPXLSCSA-N 498.696 7.370 0 40 JKAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3cccc(Cl)c3C)c2c1 8594136 DOJNZYBPLKFKJV-UHFFFAOYSA-N 475.976 5.531 0 40 JKAB CN(C(=O)CSc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1)c1ccccc1 8673828 OJJVOYQMFVDWSA-UHFFFAOYSA-N 451.548 5.443 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCOc2ccccc2)CN1c1cccc(C(F)(F)F)c1 8752947 LHMGPKFXEUAEAS-SFHVURJKSA-N 465.475 5.655 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)cc1 8835162 VFCWUDQBYQUQDV-FMIVXFBMSA-N 475.595 5.512 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC 8845463 AIMDOYLKLGUIRJ-MHZLTWQESA-N 484.556 5.110 0 40 JKAB COc1ccc(OCCCn2c([C@H]3CC(=O)N(c4cccc(SC)c4)C3)nc3ccccc32)cc1 8871492 UYEYQJPKNITWHY-FQEVSTJZSA-N 487.625 5.756 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4s3)cc2)c1 8893150 GGBSUFFPBWDZCY-UHFFFAOYSA-N 475.639 5.803 0 40 JKAB CCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)c1 8901930 PIIMSAHQXGLUDL-UHFFFAOYSA-N 477.992 5.344 0 40 JKAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(Cc2cccs2)n1C 8924539 XMABSMONQRMDOF-UHFFFAOYSA-N 473.023 5.132 0 40 JKAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 9114548 FXCAZBFAWWZJLX-UHFFFAOYSA-N 452.558 5.666 0 40 JKAB Cc1ccc2nc(-c3ccccc3)c(CSc3nnc(-c4cccnc4)n3Cc3ccco3)n2c1 9115108 ASYNLBQTVBNMHN-UHFFFAOYSA-N 478.581 5.897 0 40 JKAB CCc1ccc2oc(C(=O)Nc3c(C(=O)Nc4ccc(C)cc4)oc4ccccc34)cc(=O)c2c1 9194552 ONTSQCBBYIUJBK-UHFFFAOYSA-N 466.493 5.915 0 40 JKAB Cc1cc(C)c2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)cc(=O)c2c1 9194694 DIWYDDPJVCLFGH-UHFFFAOYSA-N 486.593 5.532 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1cccc(C)c1 9232722 PQKMCUIERNEVKR-CFRMEGHHSA-N 497.975 6.612 0 40 JKAB CCc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238389 AFLIIAWKUCDWIQ-VXKWHMMOSA-N 459.550 5.044 0 40 JKAB Cc1ccccc1NC(=O)CSc1c(Cc2ccccc2)c(C)nc2c(-c3ccccc3)c(C)nn12 9291794 VXPPJFLMYXOIFG-UHFFFAOYSA-N 492.648 6.643 0 40 JKAB Cc1ccc2c(c1)-c1nc(SCC(=O)Nc3cccc4ccccc34)[nH]c(=O)c1C1(CCCCC1)C2 9302155 AAOINBCTHITNOK-UHFFFAOYSA-N 495.648 6.387 0 40 JKAB COc1cc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2ccc(C)c(C)c2)cc(OC)c1OC 9360276 ZLFIJCHMKONEMK-UHFFFAOYSA-N 486.568 5.326 0 40 JKAB Cc1ccc(-n2nc3c(c2NC(=O)c2cc(Br)ccc2Cl)CSC3)c(C)c1 9404469 ZOKDDIFMJHSINI-UHFFFAOYSA-N 462.800 5.904 0 40 JKAB CN(C)C(=O)[C@@H]1SC(Nc2cc(C(F)(F)F)ccc2Cl)=C(c2nc3ccccc3s2)C1=N 9444175 SEGZXECDCNLGTE-QGZVFWFLSA-N 496.967 5.973 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1c(OCc2ccccc2)ccc2ccccc12 9444249 MDSZTULXIMXYCI-NDEPHWFRSA-N 494.616 5.912 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1nc(-c2ccc(F)cc2)cs1 9465299 VXZUCPVEPSNJEW-UHFFFAOYSA-N 451.552 5.138 0 40 JKAB O=c1c2c3c(sc2nc(SCc2nccn2C(F)F)n1-c1ccc(Cl)cc1)CCCC3 9467459 BYZREDOVBLZFTM-UHFFFAOYSA-N 478.977 5.863 0 40 JKAB CCN(CC)C(=O)CSc1nc(-c2ccc(OC)cc2)nc2c1Cc1c(ccc3ccccc13)O2 9859554 SZFAOEMXONTUBR-UHFFFAOYSA-N 485.609 5.962 0 40 JKAB COc1ccc(CSc2nnc(SCC(=O)Nc3cc(C)c(Cl)cc3OC)s2)cc1 10109522 KWVKNBQDHAUHLO-UHFFFAOYSA-N 482.052 5.540 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCCC4)cc3)cc2)c(C)c1 10313852 DTSXNNZZVMDGMN-UHFFFAOYSA-N 477.630 5.342 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2C)cc1 10315063 RQBBOTGLLATIAT-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C2CCCCC2)c1 12311459 JARPOTVTUKRWPA-UHFFFAOYSA-N 484.669 6.875 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccccc2)c1 12476223 IIFSKTVSLFSMGU-SANMLTNESA-N 462.615 5.523 0 40 JKAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cc1 12493707 WBKFHGBFTNDSGZ-LJQANCHMSA-N 495.626 5.762 0 40 JKAB O=C(Nc1ccc(F)cc1Cl)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 12522794 HPFVOBQRMNYVJG-UHFFFAOYSA-N 457.896 5.586 0 40 JKAB C[C@H]1CN(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)C[C@@H](C)O1 12546523 DCECQROJSLRWLM-ZRZAMGCNSA-N 497.664 5.993 0 40 JKAB COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)c1nc(C)no1 12587927 JIKPCJJSECIOEI-GOSISDBHSA-N 499.596 6.067 0 40 JKAB Cc1c(NC(=O)[C@@H](C)N[C@@H](CCCc2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 12667786 HFKSPCKNAULQJS-AMGIVPHBSA-N 482.628 5.165 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CN[C@H](C)c4ccccc4Br)[nH]c(=O)c23)cc1 12739568 HNEBGLLRZLBYEA-CQSZACIVSA-N 468.420 5.882 0 40 JKAB O=C(Nc1ccccc1C(=O)NC1CCCC1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 12940801 GAGPBNVRSZIEFA-RUZDIDTESA-N 454.526 5.066 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(CCC2=CCCCC2)C(=O)c2ccco2)cc1 13026487 NLCQBYGKZCLINO-RUZDIDTESA-N 450.579 5.421 0 40 JKAB Cc1cccc(N2CCN(CC(=O)N3N=C(c4cc5ccccc5o4)C[C@@H]3c3ccco3)CC2)c1C 13038815 FENNNSIRTPLIJC-RUZDIDTESA-N 482.584 5.143 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](CC)c3nnnn3C3CCCCC3)cc2c1 13063663 HYVTVCFYYJFWRV-SANMLTNESA-N 476.669 5.868 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 13500461 GZNGVEUEEOJJJO-XMMPIXPASA-N 492.624 5.051 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccnc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500856 BJJURLXZTNWCIY-XMMPIXPASA-N 487.652 5.215 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1ccc(F)cc1 13502106 UYGAAGABWZFZAQ-SANMLTNESA-N 475.564 5.456 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)CCc1ncc(-c2ccccc2F)o1)c1ccccc1 14068873 ISEVCRLOESFFDT-GOSISDBHSA-N 457.505 5.543 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 14123384 PULTVQIYMWXZIT-UHFFFAOYSA-N 485.824 5.876 0 40 JKAB COc1cccc([C@@H]2CC(=O)Nc3sc(C(=O)Nc4cccc(C(F)(F)F)c4)c(C)c32)c1 15106692 XHOXTIMYJWWPRD-KRWDZBQOSA-N 460.477 5.810 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3F)c3ccccc23)C(=O)N1Cc1ccccc1 15228090 POVDVRWULDVYQA-XYGWBWBKSA-N 472.541 6.096 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CCN(CC)C4)N2)ccc1OCc1ccccc1 15947289 DKYNPNXHSUEAQS-DEOSSOPVSA-N 463.603 5.533 0 40 JKAB C[C@@H](OC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1)C(=O)NCC1CCCCC1 16044511 KBXJESNOZUBUNM-QGZVFWFLSA-N 486.033 6.620 0 40 JKAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccco3)n2C2CCCCC2)n1 16097411 LKGDWTIDDLPCCV-UHFFFAOYSA-N 462.583 5.155 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc4ccccc4c3)n2)cc1Br 16226748 LYXDCOOANGNDHB-UHFFFAOYSA-N 498.427 5.861 0 40 JKAB CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 16688428 TZXFTQOHHNPQJF-JOCHJYFZSA-N 490.825 5.903 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3cccc(C)c3C)c2=S)cc1 16769139 QFPYHFFQJKXSII-UHFFFAOYSA-N 458.587 5.546 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(Cl)cccc3Cl)nnc2-c2cccnc2)cc1 16789459 ANSXQLSPGGRIOW-UHFFFAOYSA-N 486.384 5.376 0 40 JKAB CCCCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4ccc(OCC)cc4)no3)c(C)c2c1 16845252 PEEKQXRSNWRBBI-UHFFFAOYSA-N 483.590 5.668 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)C[C@@H](c3ccc(OC)c(OC)c3)Sc3ccccc32)cc1 17307822 LKRYFFZUPBDTHA-VWLOTQADSA-N 492.597 5.311 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 19856022 ZQBFIBSUIXGGOF-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB Cc1cc(NC(=O)CCN2CCN(Cc3cccc4ccccc34)CC2)ccc1Br 19900044 NPJAMIUKCVLGIS-UHFFFAOYSA-N 466.423 5.057 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 19933980 CSZGREVLPDAKBO-LJQANCHMSA-N 456.995 5.030 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 20024663 OYUZLFDEOMCSFM-HXUWFJFHSA-N 494.682 5.360 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)c2cccc(C)c2)cc1 20105576 NSHPRYIUQKTWOX-PMERELPUSA-N 498.648 5.713 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c(C)c1 20107670 NUTWBICHIDYXHP-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB C[C@@H]1CN(Cc2ccc(C(=O)Nc3ncc(Cc4ccccc4Cl)s3)cc2)C[C@@H](C)O1 20219041 HFKAAUFNANBKDD-IAGOWNOFSA-N 456.011 5.249 0 40 JKAB Cc1cc(NC(=O)COc2ccc(C3CCCCC3)cc2)cc(C)c1I 20352316 PNRXDEYHWVGGLM-UHFFFAOYSA-N 463.359 5.973 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(C)c(C)c3)c3ccccc32)c(C)c1 20574162 TUGTUDSSMHDTOP-LJAQVGFWSA-N 499.636 5.147 0 40 JKAB Cc1ccc(-c2noc(CSc3nc4c(oc5ccccc54)c(=O)n3C3CCCC3)n2)cc1 21657925 OTJMSNGQOIVACC-UHFFFAOYSA-N 458.543 5.909 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)c1 22532725 DKRXIYRWRUZXHU-UHFFFAOYSA-N 451.935 5.597 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)cc1 22706867 WFESHXQKNUSIQZ-OAQYLSRUSA-N 470.613 8.220 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(CN2CCCC2)cc1 22753007 STWZKLQMCJBOTK-RMKNXTFCSA-N 494.227 5.468 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(OCC)c(Cl)c2)cc1 22818473 NHCMZUNZMRJJPU-UHFFFAOYSA-N 498.004 5.032 0 40 JKAB CCc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(SC)cc3)no2)cc1 23126832 FXFSJGNOENBUTK-UHFFFAOYSA-N 471.629 5.575 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4cccc(C)c4nc3Sc3ccccc3)C(=O)O2)cc1OC 27572965 GJEMLKPFFXCKAM-PXLXIMEGSA-N 482.561 6.056 0 40 JKAB C[C@@H](c1nnc(SCc2ccc(OC(F)(F)F)cc2)n1-c1ccc(Cl)cc1)N(C)C 28096785 YRBFNRDXKDWHKG-ZDUSSCGKSA-N 456.921 5.734 0 40 JKAB CS(=O)(=O)Nc1cccc(N[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c1 30026698 VZTLMVZXOQDRIO-FQEVSTJZSA-N 497.926 5.522 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 30756720 MPGSNTWEIOFERE-QFIPXVFZSA-N 489.062 6.267 0 40 JKAB O=C(O)[C@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1 32073069 KFULQCCVFALNFW-FJVHPZGUSA-N 451.570 5.292 0 40 JKAB O=S(=O)(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1cc(Cl)ccc1Cl 32501697 VEKWOUGAPJXGHQ-UHFFFAOYSA-N 450.269 5.058 0 40 JKAB C[C@@H](CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)c1nc2ccccc2n1C(F)F 32863482 PITMALCSUGLRJR-JTQLQIEISA-N 467.847 5.186 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1cc(Cl)cc(Cl)c1 33654196 FDIZBHSXDDAJCH-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccc(CC)cc2)cc1OCC 33741891 VEMOGBZRGQZEDZ-UHFFFAOYSA-N 453.320 5.293 0 40 JKAB C/C(Cl)=C/CSc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1 33776654 CWSBHLNWCAWYIZ-JYRVWZFOSA-N 482.774 5.533 0 40 JKAB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1 35646468 BKDIVGMCTKVYSR-WQRHYEAKSA-N 493.304 6.620 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4cnn(Cc5ccccc5)c4)c23)cc1 36619229 IEUXDGDECPTKLE-UHFFFAOYSA-N 465.513 5.273 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2c(C)noc2-c2ccc(Cl)cc2)cc1 41097233 XCNKGIWAMSGQQU-UHFFFAOYSA-N 470.912 6.841 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3ccccc3)n2-c2ccc(OC(F)(F)F)cc2)cc1 44088000 VDHWEXRSZAYFSB-UHFFFAOYSA-N 483.515 6.477 0 40 JKAB CCS[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 44608372 RZVKVTBAQRMTEH-UOLAMPOZSA-N 478.654 6.241 0 40 JKAB in-vitro CC(C)(C)c1ccc(C(=O)c2cccc(NS(=O)(=O)Cc3c(Cl)cccc3Cl)c2)cc1 44884001 JUWDHMFINRSKIY-UHFFFAOYSA-N 476.425 6.464 0 40 JKAB Clc1ccc(-c2csc3ncnc(N4CCN(Cc5ccc(Cl)cc5Cl)CC4)c23)cc1 54290401 PYJSLSMWNSOSOR-UHFFFAOYSA-N 489.859 6.641 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=O)COc3ccc(C4CCCCC4)cc3)cccc2c1Cl 57314117 RHIFBFVSXUBNDP-UHFFFAOYSA-N 499.076 7.148 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3ccsc3c2=O)c1 57488250 ISYZAOHTRHXQNG-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(C(C)C)cc3)Oc3ccc(C)cc32)cc1 64985815 YKXVHYAYYIJDSE-RUZDIDTESA-N 464.587 5.022 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@H](C)CCc3ccccc3)nc3ccsc3c2=O)cc1C 67673665 WWLWSAJYTSYMMS-LJQANCHMSA-N 477.655 5.294 0 40 JKAB COCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@H]1c1ccc(C)cc1 69529987 MKAKWFUOZLYSCC-NRFANRHFSA-N 485.009 5.011 0 40 JKAB COC(=O)c1cccc(Sc2cc(C)c3ncc(C(N)=O)c(Nc4cccc(OC)c4)c3c2)c1 95080549 AOCIEGYBFGBCQE-UHFFFAOYSA-N 473.554 5.332 0 40 JKAB O=C1/C(=C\Nc2cccc(C(F)(F)F)c2)c2ccccc2C(=O)N1OCc1ccc(Cl)cc1 100408013 LICWDBCSDBULFR-BKUYFWCQSA-N 472.850 5.926 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn(CCCn4ccnc4)c(=N)c32)cc1OC 101132508 CRBJTYVJVJERPH-RUZDIDTESA-N 493.567 5.106 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(O)=C2[C@@H]1c1ccc(OC)c(OC)c1 102788874 HDHAPOSOUVHWBS-WRHNGFHOSA-N 472.541 6.257 0 40 JKAB COc1ccc(N/C=C2/C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)c3ccccc32)cc1Cl 102931417 PIBUPJNJLMXGLN-XIEYBQDHSA-N 480.951 6.656 0 40 JKAB CCOC(=O)c1c(N2C(=O)/C(=C\Nc3ccccc3C)c3ccccc3C2=O)sc2c1CCCC2 103366959 UUNGJMMFQNOAEX-PGMHBOJBSA-N 486.593 5.752 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2cccc(Cl)c2C)cc1 213714927 XDEZCVUUZBWFPX-IBGZPJMESA-N 456.995 5.030 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)c(Cl)c1 216344735 PEJZRJPGMOUUPY-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1Cl 222685537 LLCMAALMZFZDLS-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 222710893 WILBARSFGVCOAI-SANMLTNESA-N 481.011 5.434 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 222798967 ATAWMIFCCJNSEJ-JOCHJYFZSA-N 479.448 5.828 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 222975975 MOVFULKOTNGKIW-HNNXBMFYSA-N 485.452 5.698 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)N[C@H](c1ccccc1)c1ccccc1C 222997117 HFYNWZLGMGMUNV-MIKFSWKUSA-N 466.606 6.042 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 223077766 QPAWPVMXVSMUGN-ROUUACIJSA-N 481.489 6.198 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223129716 MEMNSZFXHHUMOZ-QGZVFWFLSA-N 481.489 5.601 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)C(C)C)cc1 223131606 LJKRONQJWRWXSB-AREMUKBSSA-N 463.021 5.561 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)C 223176325 SAQZVCDZJLOCTP-HHHXNRCGSA-N 472.629 5.273 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 223217365 AMRCCVJFQZOROO-GDLZYMKVSA-N 470.657 5.827 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)cc1 223221028 SKSWRFOVHKEKQO-XZOQPEGZSA-N 452.649 5.058 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223403711 BQELMFGGVOEBTK-HXUWFJFHSA-N 469.840 5.911 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1C 223426829 WZJKHQNAEYNPGG-NRFANRHFSA-N 450.604 5.521 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223434572 RAAYEYYRAMUFQF-SXOMAYOGSA-N 468.626 5.670 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1 223758980 KWRJXQSOBKLLNM-WXVAWEFUSA-N 476.592 5.068 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c(C)n1C(C)C 223929817 QXIBWOCOPGCCIZ-UIOOFZCWSA-N 475.662 5.095 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1ccc(Oc2ccccc2)nc1 224018961 MFXBDPHVGISOOB-UHFFFAOYSA-N 453.995 5.562 0 40 JKAB Fc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224028512 UWMMCYIUYRYFSF-ZEQRLZLVSA-N 459.502 5.387 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224233161 ZLWYCVDCBYWPJI-SXOMAYOGSA-N 452.627 6.034 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(OC)c2)c1 224541621 BPJWOGZWIIYDKJ-DQEYMECFSA-N 456.571 5.067 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1COc1ccccc1C(C)C 224572337 BYGUHIBQDRVELX-LJQANCHMSA-N 451.994 6.932 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 224582965 NIQUMUUVVPKQEO-VWLOTQADSA-N 452.639 5.251 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(C3CCCCC3)c2)N1c1ccc(Oc2ccccc2)cc1 224654241 FFUZSFCOHPQPFB-FQLXRVMXSA-N 494.664 7.358 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)cc2)c1 224751920 WHSURZGEJAYJHA-UHFFFAOYSA-N 493.412 5.358 0 40 JKAB CCOc1ccc(C(=O)NC2CCCCCCC2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224807747 VCEFURXBQNBIHD-UHFFFAOYSA-N 476.614 5.033 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224830450 KOPNYJYCOYQHDD-SVBPBHIXSA-N 499.640 5.138 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccco1 224865433 MOTVIZLFCXWEKW-VXKWHMMOSA-N 450.951 5.061 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)ccc1Br 224925303 UJLQBRIEZRXHQM-RTWAWAEBSA-N 469.452 5.886 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 224947536 DLBTYOCEFUEILB-MHZLTWQESA-N 476.592 5.149 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 224975914 CRSGYORNXJXQIX-QGZVFWFLSA-N 465.421 5.439 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 225033542 JTOMMLWQOWTEQR-VWLOTQADSA-N 450.623 5.445 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br 225039044 VFPGLRKMHCTSTN-SJORKVTESA-N 495.845 5.122 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 225130219 RHJCLUBDSDJONN-HSZRJFAPSA-N 493.500 6.342 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 225214034 YZORWBRHYCNPEB-CVEARBPZSA-N 468.997 5.183 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225216767 XFBGNNSFNMBYSB-HSZRJFAPSA-N 459.030 5.350 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 225283042 NURULPMUZOGCLC-IRXDYDNUSA-N 451.394 5.013 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)cc1Cl 225342508 YJWDBSRUHDJUNF-UHFFFAOYSA-N 477.866 6.043 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1 225350191 YUDKXSRGGUPXDK-CLJLJLNGSA-N 454.599 5.837 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 225620351 QQLHBWQMNBTXJN-AREMUKBSSA-N 495.088 5.576 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225744981 OMNXKCFQVMDWAQ-MUUNZHRXSA-N 488.697 5.641 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)c1cc(-c2ccc(F)cc2)on1 225900396 RORNNKAQTKOCCP-UHFFFAOYSA-N 497.935 5.138 0 40 JKAB Cc1cc(C)nc(Nc2ccccc2C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)n1 225918621 LKGSOVDEOMOLPN-UHFFFAOYSA-N 456.933 5.974 0 40 JKAB C[C@@H]1CCCCN1CC(=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 230148950 XNSULRDAZVJFJG-YECJCPDWSA-N 496.482 6.991 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2cc(-c3ccccc3F)no2)o1 257202985 AODVYKHBOQUVGF-QFIPXVFZSA-N 461.493 5.436 0 40 JKAB Cc1ccc(C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)cc1NCc1ccccn1 257228148 FSNUYUZPOLSEAC-QFIPXVFZSA-N 455.558 5.080 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CC(=O)O)Cc4ccccc4)ccc3O2)cc1 257268982 MOAUXWXUVVFXGE-SSEXGKCCSA-N 471.597 5.402 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2cccc(C(F)(F)F)c2)N1 257297378 RGZJAKKMPAXUOV-HJNYFJLDSA-N 492.630 6.175 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccccc1F 408550786 HGFNRTXRMWBYJL-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB COc1cc(C(=O)Nc2ccccc2C(F)(F)F)cc(Br)c1OCc1ccc(C)cc1 408554251 RAQLSSGAPBHHQJ-UHFFFAOYSA-N 494.307 6.616 0 40 JKAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc2ccccc2c1 408556537 JHAXUGPHFBTXKK-UHFFFAOYSA-N 468.937 5.466 0 40 JKAB CCCc1s/c(=N\C(=O)C(c2ccccc2)c2ccccc2)n(CC)c1-c1ccc(F)cc1 408559645 ANIITZBQQKJSMM-HYOGKJQXSA-N 458.602 6.588 0 40 JKAB CCn1c(-c2ccc(Br)cc2)c(C)s/c1=N\C(=O)c1cccc2ccccc12 408561906 LMSUWZPWCFBPBT-BZZOAKBMSA-N 451.389 6.202 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NC(c3ccccc3)c3ccccc3)cc2)cc1 408584964 XFQLZCDLGYJUAC-UHFFFAOYSA-N 484.621 5.634 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)Cc2cccc(C)c2)cc1 408585940 KKIRVUUHRPAAKJ-UHFFFAOYSA-N 464.631 5.565 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cc(C)ccc4C)C3)cc2)c1 408643144 OXPIGVPEAYOYHE-QFIPXVFZSA-N 456.586 6.519 0 40 JKAB COc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3c(C)cccc3C)cc2)c1 408667122 JIBGGYGHRQPVMX-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1 408670454 QBFSEDDYMGUJSO-UHFFFAOYSA-N 480.442 5.725 0 40 JKAB O=C(NCc1ccccc1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1 408692179 GMMUDYZPGVDSER-UHFFFAOYSA-N 467.754 5.280 0 40 JKAB CCOc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccc(F)cc2)cc1 408699700 YPWUCSDDKLSQED-UHFFFAOYSA-N 479.895 5.165 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)cc3s2)c1 408751022 VMSBYLGZMOPGIM-MSOLQXFVSA-N 483.615 5.165 0 40 JKAB COc1ccc(/C=C(/C(=O)NCCSCc2c(F)cccc2Cl)c2ccccc2)cc1 409023675 BMZPSGBWSRKWNM-LTGZKZEYSA-N 455.982 6.078 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C1=O 409072801 SNMIFOCTJDXRLD-XKZIYDEJSA-N 499.947 6.316 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\SC(=O)N(CC4CCCCC4)C3=O)o2)c(Br)c1 409135037 PPCBRRKNXXMDHT-NDENLUEZSA-N 460.393 6.634 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O 409165624 AJKSIRMQCVQZIM-HMAPJEAMSA-N 480.973 5.957 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)cc1Br 409175235 ZGDCJRCQFBZTCP-UHFFFAOYSA-N 476.436 5.798 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 409194165 NOZXLHWZPVGANM-HYARGMPZSA-N 478.957 5.907 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N1c1ccc(Cl)cc1 409230068 BCERDGPQPWLXOF-CIAFOILYSA-N 473.743 6.323 0 40 JKAB COc1ccc(NCc2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)cc1 409259935 IAOZAYWSCJIUDE-UHFFFAOYSA-N 471.351 5.096 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409363498 UAURGSHDYLEWHF-UHFFFAOYSA-N 461.056 5.732 0 40 JKAB CC(C)Cc1nc(COc2ccccc2C(C)C)c(C(=O)O)cc1-c1ccc(Br)cc1 585265167 HXOCDSIJALQBQK-UHFFFAOYSA-N 482.418 7.110 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCC4(O)CCCCC4)cc3)CC2)c1 585273051 OYBXGGQKJYADRJ-MUUNZHRXSA-N 488.068 5.518 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2cc3cccnc3s2)Cc2ccccc21 643587624 JDHNBVIWDDYBNV-UHFFFAOYSA-N 463.647 6.282 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)sc(C)c1C 672912 IJYURVQVNFEHMK-UHFFFAOYSA-N 476.554 5.636 0 40 JKAB CSc1nnc2c(n1)O[C@@H](c1cccc(Br)c1)N(C(C)=O)c1ccc(Cl)cc1-2 684890 YQCCXDYFULSIAS-SFHVURJKSA-N 477.771 5.121 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 793730 GBLFITYPSUXZSM-UHFFFAOYSA-N 458.252 5.431 0 40 JKAB COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)cc1 865687 CVTGSGOHOMDDSE-IAGOWNOFSA-N 464.875 5.135 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1 869017 FBXWONWYDUWGHP-UHFFFAOYSA-N 497.546 5.937 0 40 JKAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 916085 QNPVFLWGJBQRQS-UHFFFAOYSA-N 459.015 5.495 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1 921711 CPSMTVFQWJKOOH-VWLOTQADSA-N 490.991 5.170 0 40 JKAB COc1ccc(-n2c(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)n[nH]c2=S)cc1 984822 TXDDBVAPHACDPG-UHFFFAOYSA-N 471.611 6.288 0 40 JKAB Cc1oc2cc(OC(=O)[C@H](C)NC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc(F)cc1 1050727 XWQVMEVIDIWDAX-INIZCTEOSA-N 475.472 5.128 0 40 JKAB Cc1ccc(-n2ncc3c(SCC(=O)N(C)c4nc(-c5ccccc5)cs4)ncnc32)cc1C 1346460 GLZSXBPLAOPUGI-UHFFFAOYSA-N 486.626 5.311 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)Nc2ccccc2Cl)c1 1353196 FUFPFTFITWVYMN-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB Cc1cc(Oc2coc3cc(OC(=O)c4ccccc4Br)ccc3c2=O)cc(C)c1Cl 1775220 MWEMSAHPYSZBDF-UHFFFAOYSA-N 499.744 6.837 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CCCC2 2092910 QYXSSSBLACPIMP-LBPRGKRZSA-N 456.391 5.907 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CC[C@]5(O)CCCC[C@@H]5C4)c(C)c3cc2c1-c1ccccc1 2111940 FPQJLBVHMGBSFN-JPZYQRIQSA-N 499.607 5.828 0 40 JKAB biogenic O=C(N[C@@H]1c2ccccc2CSc2ccccc21)N[C@@H]1c2ccccc2CSc2ccccc21 2193170 JCNLVFDVRCTBMB-VSGBNLITSA-N 480.658 7.076 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(C)c(C)c5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1 2225819 CUCDYZMHCZATEH-UHFFFAOYSA-N 473.620 7.589 0 40 JKAB CSC1=NC2=NC3=C([C@@H](c4ccc(F)cc4)Oc4ccc(Cl)cc43)[C@@H](c3ccc(C)cc3)N2N1 2256855 UMOVCSXIKXGVQR-DNQXCXABSA-N 490.991 6.282 0 40 JKAB Cc1ccc(Cl)cc1Nc1nc(Nc2cc(Cl)ccc2C)nc(N2CCN(C)CC2)n1 2322357 BGPRMQRDXGWEAR-UHFFFAOYSA-N 458.397 5.034 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1Cl 2443281 QINABNDLGCTNCW-UHFFFAOYSA-N 472.929 5.118 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2Cl)c(C)c1 2595386 HYABYVCKXIEBSL-UHFFFAOYSA-N 463.990 6.509 0 40 JKAB COc1ccc2c(CSc3nnc(-c4sc5ccccc5c4Cl)o3)cc(=O)oc2c1 2636388 AUZJQUPPEPKBAF-UHFFFAOYSA-N 456.932 6.012 0 40 JKAB Cc1sc2nc(CSc3nnc(-c4cccnc4)n3[C@@H]3CCCC[C@@H]3C)[nH]c(=O)c2c1C 2645828 QAQUTFYCXGTIRF-SUMWQHHRSA-N 466.636 5.298 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1 2713433 QETUPVIBFGZSOV-UHFFFAOYSA-N 455.539 5.480 0 40 JKAB aggregator COc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1OC 2714599 OBCRCRABCNHLAH-UHFFFAOYSA-N 456.933 6.502 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3c2oc2ccccc23)sc2c1CCCC2 2722798 FKSMYUCZMMLHAE-UHFFFAOYSA-N 467.572 5.224 0 40 JKAB Cc1nn(C)c(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccccc2)c1Cl 2735311 HLQAUNRAXIUSAW-UHFFFAOYSA-N 491.379 5.153 0 40 JKAB COC(=O)c1sc2ncn3nc(-c4cccc(COc5ccc(Cl)cc5C)c4)nc3c2c1C 2804975 PGNULLIHQXCBPM-UHFFFAOYSA-N 478.961 5.642 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccccc1C(=O)Nc1ccc(C)cc1C(=O)c1ccccc1 3107715 ZZENTAFFBWTEKM-UHFFFAOYSA-N 498.966 6.393 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1ncc(Cl)cc1Cl 3252960 KBSNTNZFNDDCNY-UHFFFAOYSA-N 491.787 5.472 0 40 JKAB COc1ccc(C)cc1Nc1nnc(SCC(=O)Nc2ncc(Cl)cc2Cl)s1 3256392 YKEQGGFQMPBUKA-UHFFFAOYSA-N 456.380 5.031 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1ncc(C(F)(F)F)cc1Cl 3269984 WFBBSMUMXVDOTB-UHFFFAOYSA-N 458.918 5.368 0 40 JKAB CCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)cc1 3321930 QXWCBTWKCYVZTI-UHFFFAOYSA-N 499.390 5.335 0 40 JKAB COc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc(N4CCCC4=O)cc3)sc2c1 3344571 KQTAZKJSWBACAM-UHFFFAOYSA-N 457.555 5.279 0 40 JKAB C[C@H](OC(=O)c1cc2ccccc2cc1O)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3348043 MGICQYSEVWOSBY-LBPRGKRZSA-N 487.364 6.160 0 40 JKAB O=C(OCc1ccc(COC(=O)c2ccc(OC(F)F)cc2)cc1)c1ccc(OC(F)F)cc1 3355505 QKNBLRLOOVJXET-UHFFFAOYSA-N 478.394 5.603 0 40 JKAB O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1cc(Cl)ccc1Oc1ccccc1 3360693 CBTRARKJTHGIQF-YRNVUSSQSA-N 451.862 5.056 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)nnc2-c2cccc(Cl)c2)cc1 3381356 BEKOKTIKKLKWGO-QZTJIDSGSA-N 485.053 5.583 0 40 JKAB CCOC(=O)c1ccc(-c2ccc([C@@H]3Nc4ccccc4C(=O)N3c3ccc(OC)cc3)o2)cc1 3383090 BTESNNONRYNCCR-AREMUKBSSA-N 468.509 5.903 0 40 JKAB CC(C)OCc1c(C(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)oc2ccccc12 3383937 LTNPVKPTNBBYGP-UHFFFAOYSA-N 471.509 5.384 0 40 JKAB CCOCCCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nc2ccccc2c1=O 6600190 MQBYIQBSKRFXEL-UHFFFAOYSA-N 485.694 5.409 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc2oc(-c3ccncc3)nc2c1 8384733 ULNRDIYQCOWQSF-XBXARRHUSA-N 476.319 7.109 0 40 JKAB CS(=O)(=O)c1ccc(-c2cc(-c3ccsc3)c3cnn(Cc4ccsc4)c3n2)cc1 8727762 OUNJEANJCCPQCX-UHFFFAOYSA-N 451.598 5.340 0 40 JKAB Oc1ccc(NCN2c3c(Cl)cc(Cl)cc3Sc3cc(Cl)cc(Cl)c32)cc1 8781205 FCQWLCIQOUPUKW-UHFFFAOYSA-N 458.197 7.678 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl 8831895 DTLPHUKMDRVQOR-UHFFFAOYSA-N 463.773 7.186 0 40 JKAB CCc1cccc(C)c1NC(=O)/C=C/c1cc(Br)cc(Br)c1OC 8832235 OTZXCIMDXGRGAZ-CMDGGOBGSA-N 453.174 5.743 0 40 JKAB COc1c(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)cc2ccccc2c1Br 8832291 LDJXMUXHQKBOKW-UHFFFAOYSA-N 458.661 6.535 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(Cl)c(C)cc4O)c3[C@@H]2c2ccccc2)cc1 8845168 YREYFMXVVQKTFL-SANMLTNESA-N 473.960 5.541 0 40 JKAB O=c1c2cc(Cl)c(Cl)cc2c(-c2ccc(F)cc2)nn1-c1ccc(C(F)(F)F)cc1 8855261 FCWZEMCSTZCLEG-UHFFFAOYSA-N 453.222 6.517 0 40 JKAB O=C(Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1sc2ccccc2c1Cl 8861752 XUSUZCHCZCYRBX-UHFFFAOYSA-N 454.942 6.694 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CC(=O)NCCc4c[nH]c5ccc(Cl)cc45)c(C)c3cc12 8877735 OYRFABYGSQEPJM-UHFFFAOYSA-N 462.933 5.501 0 40 JKAB biogenic CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OCc4ccccc4)c(OC)c2)N3)C1 8921403 PZVQGYIVIKRHFV-QHCPKHFHSA-N 493.585 5.279 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](CC3CCCCC3)N1C(SCc1cc(C)ccc1C)=N2 8925860 RXTKJFVRLSUTBC-QHCPKHFHSA-N 491.657 6.183 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 8966193 FTRWJNFOYIYRJK-QGZVFWFLSA-N 490.560 5.023 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5Cl)nc4c32)cc1 9013652 WTSXHOPYDGUZIE-XMMPIXPASA-N 490.950 6.892 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1C(C)C 9094984 DKACATUZISNMTH-UHFFFAOYSA-N 495.022 5.074 0 40 JKAB CCCCc1ccc(NC(=O)CSc2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 9118318 MHMTVTBCFAJTOY-UHFFFAOYSA-N 463.647 5.727 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Br)c1)N(c1cccc(C)n1)C3=O 9161273 KJNAJSWOGJDHPV-NRFANRHFSA-N 461.315 5.317 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(-c3cc(Cl)ccc3Cl)o1)CCC2 9209395 IPEDETQKXBAIAU-WYMLVPIESA-N 450.321 7.377 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9217359 GEUFGJFVDDSDPU-UXHICEINSA-N 495.668 6.198 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1 9224224 UDRDPSATDLMKGI-UHFFFAOYSA-N 476.627 5.540 0 40 JKAB CN(Cc1cccc(Cl)c1Cl)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9282807 AQKMKBNEEFTCKJ-UHFFFAOYSA-N 463.386 5.091 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)c1 9307140 OZTIEBCKEXTJFM-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2-c2ccc(Cl)cc2)c1 9307891 QXMFGGBSHTURSH-UHFFFAOYSA-N 492.988 5.398 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)cc(Cl)c3)s2)c1 9364342 BTRPPTICWJIWNJ-UHFFFAOYSA-N 453.376 5.136 0 40 JKAB O=C(CSCc1ccccc1)Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1 9391017 JJHHCGBJLYZLCN-UHFFFAOYSA-N 455.552 5.721 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2cccc(Oc3ccccc3)c2)N1CCc1ccccc1 9409150 LGLUSRFOIRPLNF-PMERELPUSA-N 487.559 6.363 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)o1)Nc1nc(-c2ccc(F)c(F)c2)cs1 9478467 ZYRWABFAKPGNCG-UHFFFAOYSA-N 464.906 5.523 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(COc5ccc(Cl)cc5)nc4c32)cc1 9584083 LCESOHNHHYHMSW-QHCPKHFHSA-N 486.915 5.357 0 40 JKAB Cc1cc(I)ccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1Cl 9601689 RUNDZOUCSRMAGS-XVNBXDOJSA-N 491.181 5.433 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)c2cccc(C[S@@](C)=O)c2)c2ccccc21 9606168 VHCDEIDUMJKOPH-XIFFEERXSA-N 459.567 5.246 0 40 JKAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1c(Cl)cccc1Cl 9663554 DGSLNJUKKIIMIM-UHFFFAOYSA-N 467.312 5.037 0 40 JKAB COc1cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)cc(OC)c1 9752536 PKBWOGXHVCWEKL-UHFFFAOYSA-N 479.558 5.006 0 40 JKAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)C1=O 9834897 JKDUSSQUSTYACE-LJAQVGFWSA-N 487.575 5.107 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N(Cc1ccco1)C1=CCCCC1 9872679 AABLMHUQEITLDC-UHFFFAOYSA-N 474.586 5.758 0 40 JKAB Cc1cccc(N(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)n1 9905995 ILNVKXCUYAFXQG-UHFFFAOYSA-N 488.590 5.281 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)C(=O)NC[C@H]1CCCO1 9952293 ZODWPUMWGMVDMZ-AUSIDOKSSA-N 478.662 5.303 0 40 JKAB O=C(NCCSCc1ccccc1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 9968855 NRGRDLIZALVCEC-SANMLTNESA-N 497.085 5.777 0 40 JKAB CC1=C(C)[C@H](c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)N(Cc2ccccc2)C1=O 10060169 BIYAXOIAKXLYFU-AREMUKBSSA-N 471.398 7.017 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2C2CCCCC2)cc1OC 11379383 OKRIRCKNNFXLMY-QZTJIDSGSA-N 472.655 5.064 0 40 JKAB Cc1c(CC(=O)NCc2ccccc2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 11867593 JURRSGOWQGWTCC-UHFFFAOYSA-N 457.913 6.027 0 40 JKAB O=C1N(Cc2ccccc2)c2ccccc2[C@]12Oc1ccccc1[C@H]1CC(c3ccccc3)=NN12 12124554 QFUIFJVBNPTSGK-OFSOJUDTSA-N 457.533 5.630 0 40 JKAB Cc1cccc(CCN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c1 12476881 STKVYVBXWKFMMY-AREMUKBSSA-N 464.631 5.454 0 40 JKAB O=C(c1cc2c(s1)CCC2)N(C(=O)c1cc2c(s1)CCC2)c1ccc(Br)cn1 12524579 URIGJPKOGOUCEO-UHFFFAOYSA-N 473.417 5.432 0 40 JKAB CCCc1noc([C@@H](C)Sc2nnc(-c3ccccc3OC)n2-c2ccc(OC)cc2)n1 12528100 GETGLVSEGBVFHC-OAHLLOKOSA-N 451.552 5.140 0 40 JKAB C[C@@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)C(=O)NCCc1cccs1 12536801 KYXFNIDPMDNAJJ-QGZVFWFLSA-N 483.062 5.413 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)N(Cc1ccco1)C1=CCCCC1 12552949 DTAJQSBTYAHBCH-HXUWFJFHSA-N 484.647 5.357 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12 12583056 PUBPLPYDOQGALM-BGYRXZFFSA-N 452.554 6.001 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1)c1ccccc1Cl 12589436 DFJLUHYGEQGBKS-AMMSVTKESA-N 464.905 5.506 0 40 JKAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)NCCc1ccc(Cl)cc1 12637108 BIBUDUKDHZIJKX-UHFFFAOYSA-N 466.990 5.235 0 40 JKAB Cc1ccc(N2C(=O)N(CC(=O)c3c(-c4ccccc4)n(C)c4ccccc34)C(=O)[C@H]2C)cc1 12682322 PFHYQRCBZYNLOW-LJQANCHMSA-N 451.526 5.194 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)N(C1=CCCCC1)C1CC1 12812867 IXUOFRRAAAOGHV-UHFFFAOYSA-N 469.994 5.232 0 40 JKAB Cc1ccc(/C=C/c2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)[nH]2)o1 12842058 SXNWDSJACYGWDY-PKNBQFBNSA-N 481.002 6.452 0 40 JKAB Cc1ccc(C(=O)Nc2cc(Cl)c(NC(=O)c3ccc(S(C)(=O)=O)cc3)c(Cl)c2)cc1 12907806 KSKGYTKXSUZIFK-UHFFFAOYSA-N 477.369 5.210 0 40 JKAB O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1c(Cl)cccc1C(F)(F)F 13059401 DBMDWTWDZDIWQH-UHFFFAOYSA-N 462.855 5.306 0 40 JKAB Oc1cccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1 13098523 BDDAUMBZOPHJOT-XMMPIXPASA-N 482.996 7.073 0 40 JKAB COc1ccc(CCNC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)cc1 13113305 BLBSMUODHPANBF-UHFFFAOYSA-N 468.598 5.049 0 40 JKAB CCOc1ccc(-c2nnc(SCC(=O)N3c4ccccc4OC[C@@H]3c3ccccc3)o2)cc1 13116983 SQHXQZSLYVFOMU-JOCHJYFZSA-N 473.554 5.394 0 40 JKAB COCCn1c(S[C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nnc1-c1ccccc1 13147823 MMGUACUKWGAZEL-HSZRJFAPSA-N 458.587 5.372 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494816 LQOUQFZIJUCOEO-VWLOTQADSA-N 486.664 5.738 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13495604 MLVBUSJDVDXAQC-DEOSSOPVSA-N 460.582 5.075 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(C)cc2)C(=O)Cc2cccs2)cc1 13498023 LASMIDRGPUZTKO-HHHXNRCGSA-N 476.642 5.437 0 40 JKAB Cc1ccc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498512 XAEKGHGULIUWNT-RUZDIDTESA-N 462.642 5.470 0 40 JKAB CCC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500112 PKYRGGXIRASGCU-SANMLTNESA-N 484.648 5.352 0 40 JKAB O=C(O[C@@H](C(=O)NC1CCCCC1)c1ccc(C(F)(F)F)cc1)C1=Cc2ccccc2OC1 13563222 OHLAJDDPYACXTE-JOCHJYFZSA-N 459.464 5.215 0 40 JKAB CCCCOc1ccc(NC(=O)CSc2ccc(N[C@@H]3OC(=O)c4ccccc43)cc2)cc1 13579073 CGRKRLSTFLTPMZ-RUZDIDTESA-N 462.571 5.877 0 40 JKAB Fc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4c(c3)OCO4)=NN21 13759425 ZXHYFORMUQOXKD-CVDCTZTESA-N 467.294 5.559 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cccc(C)c2OC)ccc1NC(=O)c1ccccc1Cl 14276097 ZXYOJZHDQLYUSV-UHFFFAOYSA-N 483.977 5.045 0 40 JKAB O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1cc(I)ccc1Cl 14277967 NJTXWPGGDCLZPD-UHFFFAOYSA-N 488.712 5.683 0 40 JKAB CN1CCN(c2ccc(Cl)cc2NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1 15317849 IGBCHXVLTRWLGV-UHFFFAOYSA-N 478.021 5.258 0 40 JKAB CCOC(=O)Cc1ccc(NC(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1 15729171 RBVQJPAAUNTQPA-UHFFFAOYSA-N 463.534 5.287 0 40 JKAB O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCN(c2ccccn2)CC1 15739864 WBGCJCXZHNMNEH-UHFFFAOYSA-N 473.374 5.022 0 40 JKAB CCOc1cc(C(=O)N2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2ccccc2OC)cc(OCC)c1OCC 16031681 UPMJQMWLDRYCIQ-DVTKYRPYSA-N 497.632 5.400 0 40 JKAB biogenic Cc1cc(I)ccc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 20104365 GOXKTGHKTKTYNQ-UHFFFAOYSA-N 465.312 5.193 0 40 JKAB CCCOc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br 20347258 WFBBSZGLSPSKIB-UHFFFAOYSA-N 493.445 5.785 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2Cl)CC1 20528726 CDCYAFVWVFZWOA-KPKJPENVSA-N 468.041 5.810 0 40 JKAB COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(F)c4)cc3s2)c1 20894987 KQLCYXUPWOPKPU-UHFFFAOYSA-N 467.547 5.427 0 40 JKAB O=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)N1CCC[C@@H]1c1nc2ccccc2s1 24580596 JMHXBLJRBKWVCI-XAVKZTDYSA-N 466.456 5.876 0 40 JKAB O=P1(NC[C@@H](c2ccc(F)cc2)N2CCOCC2)C=C(c2ccccc2)OC(c2ccccc2)=C1 25325820 IHLJNWKWSDFNBK-SANMLTNESA-N 490.515 6.094 0 40 JKAB COc1ccc(CCN2C(=O)C(O)=C(c3ccc4ccccc4n3)[C@H]2c2ccc(Cl)cc2)cc1 25778139 HWADYYBBJRBTQZ-AREMUKBSSA-N 470.956 5.992 0 40 JKAB CCOc1ccccc1N(C(=O)C1CCN(C(=O)c2ccco2)CC1)c1nc2ccccc2s1 26767953 LDVFTPMGCJMWKF-UHFFFAOYSA-N 475.570 5.505 0 40 JKAB Cc1nc2c(-c3ccccc3)cnn2c(N2CCN(CCOc3cccc4ccccc34)CC2)c1C 27586148 UESONTNNZOIWPX-UHFFFAOYSA-N 477.612 5.367 0 40 JKAB O=C(CCCc1nc(-c2cccs2)no1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 32627678 NSNCXESMWLORGB-FQEVSTJZSA-N 457.559 5.097 0 40 JKAB COc1ccc(-n2c(SCc3nc(-c4cccc(Cl)c4)oc3C)nc3ccccc3c2=O)cc1 32984696 JZUNYTWCVQWUTN-UHFFFAOYSA-N 489.984 6.303 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1c(C)cccc1C 33383122 LMABLBSKBCRLJK-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB COc1c(Br)cc(C(=O)Nc2cc(Cl)ccc2Cl)cc1OCc1ccccc1 33758404 WWNVJHINOPXQOJ-UHFFFAOYSA-N 481.173 6.596 0 40 JKAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)SC1=S 35039479 VTEBQOJDRZOVSE-DOAWATSRSA-N 455.601 5.419 0 40 JKAB COc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)c(OC)c1 35039556 XWFHKPMRAKMYJV-YDZHTSKRSA-N 498.025 6.342 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc2ncccc2c1)N(C(=O)c1cccs1)c1ccc(F)cc1 35291617 OVMITQPNGVWFNF-SANMLTNESA-N 487.600 6.272 0 40 JKAB COc1cccc(NC(=S)NC[C@H](c2cccc(OC)c2OC)c2c[nH]c3ccccc23)c1 36316706 ULUXZQMIMDIEJC-JOCHJYFZSA-N 461.587 5.312 0 40 JKAB CCOc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 38754931 AFZUNGBODWVFJD-UHFFFAOYSA-N 472.994 5.086 0 40 JKAB O=C(CCc1c[nH]c2ccccc12)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 40050330 BDKONDOKAZYJMW-UHFFFAOYSA-N 451.570 5.206 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc(SC)cc3)[C@@H]2c2ccc(C(=O)O)cc2)cc1 40485642 OFZJKJWTLRESKI-HSZRJFAPSA-N 461.539 5.168 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cc(Cl)cc(Cl)c2)cc1 44802717 BVKOTVJVLRWXGI-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 44843759 ADBFHMDOCHDWGY-QHCPKHFHSA-N 487.021 5.862 0 40 JKAB COc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)nccn3n2)cc1 46005271 DFOROFHOGWPVHX-UHFFFAOYSA-N 492.910 5.808 0 40 JKAB Cc1nn2c(N3CCN(Cc4ccccc4)CC3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 54274631 OEBOSRGJWWDMQJ-UHFFFAOYSA-N 474.052 5.978 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)NCc1ccccc1Cl 67207984 IHRNHSIGNDGGFI-UHFFFAOYSA-N 476.842 5.074 0 40 JKAB COC(=O)c1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccc(C)cn2)c1 67294809 WCXOZGXOQUGESB-VYIQYICTSA-N 492.329 5.170 0 40 JKAB Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)COc4ccc(Br)cc4)c(C)c3s2)n1 72228825 VCPNMIVLKQLSKF-UHFFFAOYSA-N 485.407 5.496 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 100397672 UTDUNZNSGCGVMQ-YYDHDOSDSA-N 484.596 5.158 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3Cl)CC(O)=C2[C@@H]1c1ccc(C)cc1 102794864 RAJOXFSEEQJOMT-OLILMLBXSA-N 471.000 7.609 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)[C@@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21 102916316 OYQRUSYPABDFAO-DENIHFKCSA-N 486.282 5.051 0 40 JKAB Cc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl)c1 104241652 IARODTSBDSDKLW-DMAMZFHHSA-N 477.986 5.096 0 40 JKAB Cn1c(=O)c(C(=O)C[C@H](Nc2ccc(Cl)cc2)c2ccc(Cl)cc2)c(O)c2ccccc21 104827674 SQZWVPPABKBCTR-FQEVSTJZSA-N 467.352 5.977 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OC(=O)c1ccc(Cl)cc1 106703681 KPUSPSJTUZGWAP-UCQKPKSFSA-N 493.968 6.113 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3ccc(OCC(=O)Nc4ccc(C)c(C)c4)cc3)C2=O)c1 106707228 WZYSONNIAVXFBX-MYYYXRDXSA-N 486.593 5.866 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccccc3OCc3ccc(F)cc3)C2=O)cc1 106783877 LYTNFFDEDWIMNG-JLPGSUDCSA-N 463.530 5.828 0 40 JKAB COc1ccc(OC)c([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN23)c1 106937282 YFGYSEQFPCILSJ-QPPBQGQZSA-N 465.347 5.709 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(Cl)cc1Cl 106972277 NXZAFNAMYKNASF-UHFFFAOYSA-N 457.184 7.500 0 40 JKAB Cc1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cccc1-c1nc2cc(Cl)ccc2o1 107822382 UOAVIMOVDNMIFW-UHFFFAOYSA-N 487.795 8.230 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 109047656 AYNXPKHIFQLOLQ-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB CCOc1ccc(-c2cnc(NCc3cccc(OCc4ccccc4)c3)n2C[C@H](C)CC)cc1 199429174 UVGFJDASKFYRET-HSZRJFAPSA-N 469.629 7.186 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222571519 BSAZEBZGEMELMD-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222585195 SYFWSTPDTSZZJP-NDEPHWFRSA-N 486.656 5.403 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 222589702 DVDJAJYTCDXKSD-OAQYLSRUSA-N 495.845 5.122 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 222740014 HVFBMRVYFIRYBV-NRFANRHFSA-N 499.866 5.974 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 222905717 WOVHXKMGQWUZFZ-MRXNPFEDSA-N 467.462 5.559 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 222976753 DRZMLEMBEQMZBW-MRDQGFSESA-N 481.017 5.614 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223062978 CICDPOFPTAQVLZ-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 223070233 BJIAFPAGJJTHSY-LEWJYISDSA-N 472.408 5.113 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c1 223317687 JILADILUZUTOIN-YUXAGFNASA-N 472.536 5.043 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 223349064 UGXTYVNKMUSCJL-JOCHJYFZSA-N 459.030 5.366 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 223369050 GKMAGLSYYVLWQO-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 223402928 CMXOGAFNGJOHIS-BJKOFHAPSA-N 489.984 5.866 0 40 JKAB Cc1ccc(C)c(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccccc2)c1 223404707 ZSFYGWVRQHPAQS-QHCPKHFHSA-N 464.631 5.301 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 223405791 XWDXKAADWRAPJI-RUZDIDTESA-N 479.020 5.112 0 40 JKAB O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223422362 JKPYDFPUWVDMTK-SSEXGKCCSA-N 497.038 6.012 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 223455665 APXPDEVMIJLPPZ-RUZDIDTESA-N 499.051 5.489 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)S(=O)(=O)c1ccccc1 223474326 QRRXOICSFGOOFF-UHFFFAOYSA-N 485.609 5.069 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 223478875 QJPMQJMZNUCVHT-YWEHKCAJSA-N 472.629 5.237 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC(C)(C)C)cc1 223487311 MOGTTWQWQJVCCJ-HSZRJFAPSA-N 477.476 6.211 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 223592937 NLSZAUMDOTYQLP-XMMPIXPASA-N 485.411 5.148 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 223704654 JLDRLSWSOBRRRA-FQRUVTKNSA-N 497.010 5.413 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)ccc1NC(=O)C(C)C 224087638 YFUBNBBIOSDRBO-RPWUZVMVSA-N 461.635 5.117 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccs3)cc2Cl)C1 224116448 CPOYYFKFEZRLKX-PYMOVNHWSA-N 483.106 6.456 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1cc(C)cc(C)c1 224321538 FZLWNOIWQAXFTP-FTJBHMTQSA-N 482.609 5.453 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 224457228 GMXSYFFUAITNER-VWLOTQADSA-N 464.556 5.062 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 224469399 YSRXHOJIQLPBAP-HXUWFJFHSA-N 471.425 5.309 0 40 JKAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc2c3c(cccc13)CC2 224564595 PSSGQOLFHMTASF-UHFFFAOYSA-N 482.605 5.876 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 224802867 SMIUKXRWQWAQSC-QFIPXVFZSA-N 465.421 5.124 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 224843859 WCQLZJMPNZHRAF-QHCPKHFHSA-N 493.475 6.075 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224845819 SLGBRMVFANGMHU-GDLZYMKVSA-N 468.641 5.627 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224892898 XXGNUJCWZKOJLT-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB CSc1ccccc1NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224946565 ZECCIGQXNMXZNJ-UHFFFAOYSA-N 465.372 6.745 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(Cl)c2)c1 224966618 QOVKEMLJJOXMOL-RPBOFIJWSA-N 491.016 5.720 0 40 JKAB Fc1cc(Br)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)o1 225028519 QQDKYTGNUVXVCT-FCHUYYIVSA-N 486.410 6.158 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 225100648 PQHONBCNXCJLFC-RUZDIDTESA-N 487.109 6.387 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 225148701 BNIFLODLKAZFKK-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1NC(C)=O 225331921 RFWMYCYAKXVOTL-DQEYMECFSA-N 475.618 5.142 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 225419902 XGIVPBVANLPKCZ-QHCPKHFHSA-N 477.070 5.555 0 40 JKAB COC(=O)c1cc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)ccc1Cl 225534595 SECXLZZEVNFHNJ-UHFFFAOYSA-N 458.942 5.331 0 40 JKAB Cc1ccccc1-n1c(SCc2ccc(Cl)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 225542416 WHDPMZLAMBWAHU-UHFFFAOYSA-N 457.986 6.635 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 225715685 KGZUOAAGFFKANF-HOYKHHGWSA-N 493.475 6.218 0 40 JKAB Cc1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1C 225806496 YEFAAJAOWMYGKG-QGZVFWFLSA-N 487.046 5.421 0 40 JKAB CC[C@](C)(CCC[C@H](C)CC[C@H](C)C(C)C)CC[C@H](C)CC[C@H](C)[C@H](C)CC[C@@H](C)C(C)C 245204876 IPOYIHFVRGSVFE-AHVHQPKKSA-N 464.907 11.822 0 40 JKAB COc1ccc(Br)cc1[C@@H]1C[C@](C)(NC(=O)C2CCCC2)[C@H]2CC[C@H](C)C[C@@H]2O1 257204659 AVUHCJROZDCQQQ-GMQKADSYSA-N 464.444 5.789 0 40 JKAB O=C(N1CCC[C@@H](Cc2ccc3[nH]ncc3c2)CC1)C1(c2ccc(Cl)cc2)CCOCC1 257331606 XTOIUCYSJSBZFP-LJQANCHMSA-N 451.998 5.136 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)cc1Cl 260922593 QFYOOLVRLNAHGW-NLSFWIRASA-N 453.995 5.455 0 40 JKAB CCn1c(-c2ccc(Br)cc2)c(C)s/c1=N\C(=O)c1cccc(Br)c1 408562756 SAMMLNRXVPWDAN-QOCHGBHMSA-N 480.225 5.811 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 408589022 DKSWDLBAHCOWCS-JOCHJYFZSA-N 491.440 5.645 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(NC(=O)N4CCCCCC4)cc3)ccc21 408589719 FEKFFCIPJFGKOY-UHFFFAOYSA-N 490.629 6.023 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 408621280 QPGCYMWSRBPILB-VWLOTQADSA-N 478.570 5.263 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCCCC1 408635622 GBXDHOTWFVCJLU-UHFFFAOYSA-N 485.005 5.868 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408639877 GMHGFIRDTZVMMB-FQEVSTJZSA-N 456.929 6.277 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4Cl)C3)cc2)cc1 408648990 YZFOOFUFDLBSDU-GOSISDBHSA-N 462.977 6.421 0 40 JKAB Cc1cc(NC(=O)COC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc(C)c1Br 408667038 IVXSFJOZPXWHTH-UHFFFAOYSA-N 495.417 5.250 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)cc3C)n2)c(C)c1 408696206 XRVZTEJWFSWPQI-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccccc3Cl)nc2-c2ccc(Br)cc2)cc1C 408698039 LKCWXYZWWNHCKA-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(Br)cc2)c1 408699113 UULYIYGQEOHUAV-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB S=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)Nc1cccc2ccccc12 408735173 LAMQDNUJDOFKMS-UHFFFAOYSA-N 482.612 7.926 0 40 JKAB O=C1N[C](Nc2ccccc2F)S/C1=C\c1c(OCc2ccccc2)ccc2ccccc12 408804448 GCNOHLSOBOOJRP-UHFFFAOYSA-N 455.534 6.321 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)c1cccc(C)c1 408843069 LMMBNDAUQIGMFZ-KGENOOAVSA-N 461.901 5.611 0 40 JKAB O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl 408969801 UXFBDXUHCQMDAY-UHFFFAOYSA-N 493.799 6.731 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)Cc2ccccc2)c(C)c1 409075718 ZNRZTNMTAJHAFL-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB Clc1ccc(COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)c(Cl)c1 409109738 KFSXUCOEXQIDKP-UHFFFAOYSA-N 484.810 8.630 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2)N1CCN(c2ccc(F)cc2)CC1 409182924 PLWQNUHDFGJYOO-YBYSYWPNSA-N 481.615 6.085 0 40 JKAB CC[C@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409188204 BRSZKUOMJATWQA-HWQJWEFDSA-N 496.810 6.529 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Br)c1O[C@H](C)CC 409244030 WNRHPOWRMZYSSJ-DDLUMYACSA-N 487.394 5.426 0 40 JKAB COc1cc(-c2nc3ccccc3s2)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2 409255328 HGUXNDNKYZJPAV-UHFFFAOYSA-N 498.442 6.856 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cc(C)cc(C)c4)C3=O)o2)cc1 409341649 FTKSDBLRXRSVCF-BKUYFWCQSA-N 478.595 6.031 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C 409359006 VGCLBSOFXMTMEX-UHFFFAOYSA-N 481.405 5.139 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(COc3ccc4ccccc4c3C)n2C)c(C)c1 409363000 TZAYBFDOQWVEKN-UHFFFAOYSA-N 460.603 5.512 0 40 JKAB C[C@@]1(O)CCN(Cc2ccccc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 514288730 BDKGJEWZVWIZLM-WPFOTENUSA-N 458.986 5.037 0 40 JKAB biogenic,in-vitro CC(C)(C)OC(=O)N1CC[C@@]2(CCC[C@H]2C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)C1 585091803 RBIZOILVXSYOJE-OUTSHDOLSA-N 492.616 5.341 0 40 JKAB COc1ccc(C(=O)N2CCN(C)CCCN(C(=O)CC(C)C)c3ccccc3C2)c2ccccc12 643553776 FUPXNOYSLIJXOG-UHFFFAOYSA-N 487.644 5.205 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)cc1 648115 OEUZPXBOMILNKG-UHFFFAOYSA-N 490.585 5.081 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 683317 PLZNABNKUVYLEZ-OAQYLSRUSA-N 483.387 5.202 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)sc2c1CCCC2 715853 JFWHIVVYYFLGTO-UHFFFAOYSA-N 478.570 5.317 0 40 JKAB COc1ccc(-n2c(-c3ccc(Cl)cc3)nnc2S(=O)(=O)Nc2ccc(Cl)cc2)cc1 873104 GPOUXKOSYOVWCU-UHFFFAOYSA-N 475.357 5.051 0 40 JKAB O=C(Nc1ccc2nc(Cc3ccccc3)n(Cc3ccc(Cl)cc3)c(=O)c2c1)c1ccco1 930751 WBADNUPZEZTDLA-UHFFFAOYSA-N 469.928 5.534 0 40 JKAB COC(=O)c1ccc(N2C(=O)C(Nc3cccc(OC)c3)=C(Sc3ccc(Cl)cc3)C2=O)cc1 958907 FHKTZQORTKKISU-UHFFFAOYSA-N 494.956 5.124 0 40 JKAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)cc1 979372 XAYGCVDHMPJXKC-KRWDZBQOSA-N 495.626 5.074 0 40 JKAB COc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2C)cc1Br 989648 PLCOVIYXYMVUQF-UHFFFAOYSA-N 451.320 6.135 0 40 JKAB O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1095763 WIZGPDMFODSLAD-UHFFFAOYSA-N 471.386 5.275 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCc1ccc(OC)cc1 1294524 WUHWYGSSFPFBPZ-UHFFFAOYSA-N 458.510 5.771 0 40 JKAB biogenic COc1ccc(CNC(=O)[C@@H](c2cccs2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 1353992 MMGUKWQHGBUPTD-RUZDIDTESA-N 476.623 5.452 0 40 JKAB O=S(=O)(N[C@@H]1c2ccccc2[C@H]2C=CC=C[C@H]21)c1ccc(Br)c2ccccc12 1426097 GCQXMZAEILYAQL-ZOUOIUENSA-N 452.373 5.461 0 40 JKAB COc1ccc(C2=C[C@H](c3ccc4c(c3)OCO4)c3c(c4ccccc4oc3=O)O2)cc1OC 2035001 YVZUMPZSJNLBMY-GOSISDBHSA-N 456.450 5.104 0 40 JKAB COCCCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccc(C(C)(C)C)cc1 2074548 LXWLTAZHUQPWCB-UHFFFAOYSA-N 452.624 5.318 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccccc1 2093642 DTPFXEXJLLPZCQ-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB CC(C)[C@H]1Cc2c(sc3nc(SCC(=O)Nc4cccc5ccccc45)nc(N)c23)CO1 2211955 UOCQBQDOQWVVQZ-GOSISDBHSA-N 464.616 5.255 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1 2231057 HSTHJPVLAWRLFU-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CC(C)CCC[C@H](C)NC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2336355 SCNTYSUYVQOFDO-INIZCTEOSA-N 483.538 6.119 0 40 JKAB COc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(C)cc3)nc3c2COC(C)(C)C3)cc1 2351877 LMFUFYRCGGTBDS-KRWDZBQOSA-N 463.603 5.431 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2c(C)cc(Cl)cc2C)cc1 2399709 BZNPNBVYVXPDFH-UHFFFAOYSA-N 477.004 6.592 0 40 JKAB CCOc1ccc([C@@H](c2cc(CC)sc2NC(=O)c2ccccc2)N2CCC(C)CC2)cc1 2551830 DBJJCXOZVOQQBB-SANMLTNESA-N 462.659 6.783 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1C 2627217 YLYZKVFOCLYETR-UHFFFAOYSA-N 461.543 5.215 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3c(oc4ccccc43)c2=O)c1 2715952 OYHPWHJFCSCUAA-UHFFFAOYSA-N 471.538 5.180 0 40 JKAB C[C@@H](CCc1ccco1)N(C)C(=O)c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1 2808321 HTFRLXSAUOBZMF-KRWDZBQOSA-N 492.501 6.255 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3012197 QZPJHFYCEAXUKR-KSSFIOAISA-N 499.276 5.831 0 40 JKAB Cc1oc2cc(OC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccccc1 3193324 MBHLVWOXCCHCHR-OAQYLSRUSA-N 465.546 5.613 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)Sc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 3251640 CEDKBMUTYMZUFM-QGZVFWFLSA-N 460.624 5.998 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NCC(=O)N1CCc2ccccc2C1 3273122 HPZPOKVHSDGKSH-UHFFFAOYSA-N 454.979 5.242 0 40 JKAB COc1cc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc(NC(=O)c2cccs2)c1OC 3331035 JJYCUXUWKUFEHE-UHFFFAOYSA-N 489.578 6.033 0 40 JKAB Cc1nc(Sc2nc(C3CCCCC3)n(-c3ccccc3Cl)n2)c2c3c(sc2n1)CCCC3 3353937 LMTCJVHPSFOGGB-UHFFFAOYSA-N 496.105 7.312 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc2c1=O 3357339 QJJYWWAPHGAXGF-UHFFFAOYSA-N 469.916 5.456 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)n2C)cc1 3447672 ODVICSPWMDRBIY-UHFFFAOYSA-N 454.555 5.614 0 40 JKAB CCCn1c(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)nc(-c2ccccc2)c1-c1ccccc1 6181435 VWOAZQSJGNTTMR-UHFFFAOYSA-N 484.543 6.620 0 40 JKAB Cc1cc(C)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc(Oc4ccccc4Cl)cc3)c2c1 8383733 YZILFAVKAPZMEJ-UHFFFAOYSA-N 478.979 8.217 0 40 JKAB CCSc1nc2ccc(NC(=O)c3sc4nc(-c5cccs5)ccc4c3N)cc2s1 8451030 LTKDJZUYURXAMD-UHFFFAOYSA-N 468.654 6.581 0 40 JKAB CCCCSc1nc2ccc(NC(=O)c3sc4nc(-c5ccncc5)ccc4c3N)cc2s1 8451037 HREWXKRQSXUHHE-UHFFFAOYSA-N 491.667 6.695 0 40 JKAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2c1 8594121 DYEDCIGLRDNQLV-UHFFFAOYSA-N 495.501 5.588 0 40 JKAB aggregator CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4cccc(Cl)c4)cc3)nc2s1 8603637 KHLROJNFGRUFFA-UHFFFAOYSA-N 482.993 5.539 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nc3ccccc3c(=O)n2C2CCCC2)cs1 8754632 KNDAKMXRSYXDKP-UHFFFAOYSA-N 490.654 6.253 0 40 JKAB Cc1ccc(C2=N/C(=C\c3cn(C)c4ccccc34)C(=O)N2CCc2c[nH]c3ccccc23)cc1 8771513 PJBLJBRTQMVNOJ-PKAZHMFMSA-N 458.565 5.841 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc1 8831030 FVIDMTVFFWLWJN-UHFFFAOYSA-N 459.571 6.027 0 40 JKAB O=C(CSc1nc(-c2ccccc2F)n[nH]1)N1N=C(c2cccs2)C[C@H]1c1cccs1 8965901 UOYCOBXDHZJJTO-INIZCTEOSA-N 469.592 5.204 0 40 JKAB COc1ccc(CCNC(=O)C[C@H](C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC 8983401 IBCWWKVEWRMZAT-FQEVSTJZSA-N 476.573 5.210 0 40 JKAB COc1cccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2cccc(F)c2)c1OCc1ccc(F)cc1 8990657 YLNQCAZTQMATJP-JOCHJYFZSA-N 475.495 6.170 0 40 JKAB O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cccc2c(Cl)cccc12 9064762 TXBIUECGXKTUSV-UHFFFAOYSA-N 467.377 7.066 0 40 JKAB C[C@@H]1CSC(N(C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c2ccc(Cl)cc2)=N1 9125592 RHLWGSZXPBRQLJ-WBVHZDCISA-N 476.429 5.370 0 40 JKAB CCN(C(=O)CSc1nnc(SCC(=O)N(CC)C2CCCCC2)s1)C1CCCCC1 9138421 GQFPQRNQXHLXFJ-UHFFFAOYSA-N 484.757 5.085 0 40 JKAB CCOc1cc(C(=O)NCc2ccc(-c3nc4ncccc4o3)cc2)cc(OCC)c1OCC 9192652 JVSLBRFDEJVMCU-UHFFFAOYSA-N 461.518 5.016 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@H]4c2ccccc2)cc1 9210346 VVHBJQUTVPNXLH-XMMPIXPASA-N 486.535 5.580 0 40 JKAB Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(Br)cc2)n1 9281986 DIKYBFYLZDKPJK-JOCHJYFZSA-N 475.342 5.626 0 40 JKAB COc1ccc(OC)c([C@H](C)NC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c1 9337396 ULXSRSZBSBLMFN-KRWDZBQOSA-N 459.571 5.284 0 40 JKAB CC[C@@H](C)C(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc(Cl)c2)c2ccccc2)C[C@@H]1C 9339749 IAGHJXPZZKYIBB-GOHWNWGWSA-N 461.005 6.899 0 40 JKAB Cc1cc(SCC(=O)Nc2cccc(Cl)c2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 9345220 JLRJNPMJALIHNF-UHFFFAOYSA-N 457.386 6.051 0 40 JKAB Cc1cccc(CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2cccc(Cl)c2)c1 9382916 YMTBHRHNQUMKLD-UHFFFAOYSA-N 479.030 5.946 0 40 JKAB COc1ccc(CN(CCc2c[nH]c3ccc(OC)cc23)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 9482148 SRCIRDWVEOYUTN-UHFFFAOYSA-N 487.644 5.908 0 40 JKAB COc1ccc(CNC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)cc1 9585974 ODKQGDQZYRWUEL-UHFFFAOYSA-N 479.005 5.064 0 40 JKAB CN(C(=O)[C@@H](C(=O)c1ccc(Cl)cc1Cl)n1cc(Cl)ccc1=O)C1CCCCC1 9601243 FNDNVYWTPYRIID-LJQANCHMSA-N 455.769 5.024 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)N1CCc2ccccc21 9637601 NWKAFPMZCKGCFZ-UHFFFAOYSA-N 452.510 5.069 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nnc(C3CC3)n2-c2ccccc2)C1=O 9672537 IQERHURRQFCBKT-HXUWFJFHSA-N 466.994 5.112 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc5ccccc5cc4OC)cc3n2)cc1 9805854 CAWDQZJJLASBFG-UHFFFAOYSA-N 479.584 5.989 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)c(C)cc4o3)c2)cc1 9892117 QFTOWQVXYVBBAA-GOSISDBHSA-N 473.598 6.416 0 40 JKAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)[C@@H]1CCCC[C@@H]1c1nc2ccccc2s1 9960584 OWZWKMDEKPBQIO-DLBZAZTESA-N 479.627 5.262 0 40 JKAB CCOc1ccc2nc(SCCC(=O)Nc3cc4oc5ccccc5c4cc3OC)sc2c1 10077420 HUJSCOUGGDZFHM-UHFFFAOYSA-N 478.595 6.724 0 40 JKAB CS(=O)(=O)c1ccccc1C(=O)N(Cc1ccccc1)c1nc2c(Cl)cccc2s1 10187500 MPPQCRPWYKQQFU-UHFFFAOYSA-N 456.976 5.200 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCc2ccc(C(C)C)cc2)cc1OC 10338402 ZDPFQGHCTRPNQW-UHFFFAOYSA-N 474.601 5.371 0 40 JKAB O=C(COC(=O)c1ccccc1COc1ccccc1)Nc1c(Cl)cccc1C(F)(F)F 10853879 OIFLXKJDLJAMCP-UHFFFAOYSA-N 463.839 5.733 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)Cc1cccs1 12476573 QGPCLFLTYYKXPQ-AREMUKBSSA-N 480.630 5.501 0 40 JKAB Cc1ccc(C)c(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1 12484501 POECRGYWSPIDBT-VWNXMTODSA-N 477.630 5.060 0 40 JKAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@H](c2cccc(Br)c2)N1 12491471 CSCJXQZMRXZILE-NRFANRHFSA-N 462.372 5.981 0 40 JKAB COc1cc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)ccc1OCc1ccc(Cl)cc1 12529393 ZBPZUCVFMRIIJB-LDADJPATSA-N 488.927 5.280 0 40 JKAB Cc1nc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)n(C2CCCC2)c1C 12530149 XXBNOZOZFQDKFT-UHFFFAOYSA-N 492.601 5.327 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)N(C1CCCCC1)C1CCCCC1 12541694 KPTNRSHKZOZOQQ-UHFFFAOYSA-N 477.649 7.022 0 40 JKAB Cc1ccc(-c2nc(CC(=O)Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)cs2)c(C)c1 12548650 AJCGTIAZLINZNV-UHFFFAOYSA-N 498.655 5.103 0 40 JKAB C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nc(CC23CC4CC(CC(C4)C2)C3)cs1 12564132 BPNXGCQLZMTREW-LREROPASSA-N 479.690 5.957 0 40 JKAB Brc1ccc(SCc2nc(N3CCOCC3)c3c4c(sc3n2)CCCC4)cc1 12565704 LQAFPBQJIJRNFY-UHFFFAOYSA-N 476.465 5.462 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCc1ccccc1OC 12659533 QJISBJFNKFKLBZ-RAPHSXKWSA-N 471.682 5.787 0 40 JKAB biogenic CNC(=O)c1ccc(CN(CC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)Cc2ccco2)cc1 12761680 DJAYGRMZMBVMLA-JOCHJYFZSA-N 481.596 5.186 0 40 JKAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@@H]1c1nc2ccccc2s1 12799156 PPNVOVOBBAEMKC-QDPGVEIFSA-N 482.609 5.081 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc(Cl)cc2)c1 13039747 LXRGIXVYLAPLEX-UHFFFAOYSA-N 469.946 5.119 0 40 JKAB O=C(Cn1c(COc2ccc(Cl)cc2Cl)nc2ccccc21)c1c[nH]c2ccccc12 13075156 HGBVXXOZIRFBEU-UHFFFAOYSA-N 450.325 6.286 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)cs2)c1OC 13113091 BPHCZHGXCCBSHF-UHFFFAOYSA-N 464.616 5.637 0 40 JKAB COc1cccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1 13133749 NCCUMYBTDKRFIZ-UHFFFAOYSA-N 452.919 5.421 0 40 JKAB CC(C)c1ccc(NC(=O)CN(CCc2ccccc2)CC(=O)Nc2ccc(C(C)C)cc2)cc1 13149380 CJGDPPHLDCZTEV-UHFFFAOYSA-N 471.645 6.055 0 40 JKAB Cc1cc(CSCCc2nc3ccccc3[nH]2)c(O)c(CSCCc2nc3ccccc3[nH]2)c1 13217375 FKWYUDDRIYFWJH-UHFFFAOYSA-N 488.682 6.405 0 40 JKAB c1ccc([C@H]2CC(c3ccc(-n4nncc4C45CC6CC(CC(C6)C4)C5)cc3)=NN2c2ccccc2)cc1 13301989 KQCWKISSMZGQNL-SVOLTMCXSA-N 499.662 7.091 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)c(OC)c1 13362263 OCZPIXNQNFGSLL-UHFFFAOYSA-N 450.922 6.541 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1cccs1 13497865 SAJCUJJGGWFBJB-MUUNZHRXSA-N 490.669 5.561 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13499666 BKLPVYLTHRYGIU-MHZLTWQESA-N 498.675 5.833 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500798 MTWUBBUDRSRFBB-HHHXNRCGSA-N 498.675 6.180 0 40 JKAB O=C(Nc1ccccc1)[C@H]1[C@H](C(=O)Nc2ccccc2)C2CCC1(C(=O)Nc1ccccc1)CC2 13510434 BIQHFKIBZFVIGF-JEWUOZOGSA-N 467.569 5.325 0 40 JKAB Cc1cccc(CCCNC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 13673879 UYXZFPKLWVGZNP-UHFFFAOYSA-N 491.440 5.246 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)COc4ccccc4)nn32)cc1 13770444 GKBNGQSGHJTCLK-XZOQPEGZSA-N 489.963 5.104 0 40 JKAB CCCC[C@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2ON1c1ccccc1 13776147 TUOGVVHZFULDKU-AEMJNJESSA-N 471.395 5.344 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@H](C)Oc1ccccc1 13850057 YDTWMGAFSFAXFA-ZDUSSCGKSA-N 451.379 5.476 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccc(CC)cc3)n2CC)cc1 13871581 SKCXQALJSDONEJ-KRWDZBQOSA-N 454.596 5.130 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nnc(NC(=O)/C=C/c3ccccc3)s2)c(C)c1 13940816 FREXGPPHESFTLH-SXSDINLZSA-N 452.605 5.235 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COCC(=O)Nc3cccc(C(F)(F)F)c3)ccc21 13942132 GXJXTDNDWMVCQK-UHFFFAOYSA-N 469.463 5.427 0 40 JKAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 14123466 KOCZITDHWNSAJU-AWEZNQCLSA-N 476.429 5.487 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1ccccc1F 14270904 MTTFWZQYNSEUKN-UHFFFAOYSA-N 467.525 6.428 0 40 JKAB CC1CCN(c2ccccc2NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 14276259 RTBMMQPOFMUZAS-UHFFFAOYSA-N 478.470 6.571 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)c(F)c1F 14278398 MPNBVPRTCYNSHC-UHFFFAOYSA-N 496.214 5.470 0 40 JKAB O=C(OCc1csc(-c2ccccc2)n1)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2 14358702 YVQHRQRCQUFVBU-LTGZKZEYSA-N 490.584 6.908 0 40 JKAB CCOc1ccc(Oc2ccccc2NC(=O)c2ccccc2I)cc1 14794203 HNQPRLCKEZYJOG-UHFFFAOYSA-N 459.283 5.735 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15653893 MCIRJIGKLNQRRL-UHFFFAOYSA-N 481.323 5.439 0 40 JKAB O=C(/C=C/c1cccs1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 15906463 YIBDAZBLSVXIOG-SPFVHGNQSA-N 493.459 7.891 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCCC3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 15946770 YKDBHHNPDKPYMP-IBGZPJMESA-N 497.705 5.975 0 40 JKAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N23)cc1 16042245 MEJVUOGWNAXCDY-NAKRPHOHSA-N 455.602 5.309 0 40 JKAB biogenic C[C@@H]1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1 16609571 QVGXCJXVKICBSR-LLVKDONJSA-N 476.191 6.070 0 40 JKAB CCOc1cc(CNC(C)(C)CC(C)(C)C)c(Br)cc1OCC(=O)Nc1ccccc1 16688170 ZBDQLWAVZXVMSS-UHFFFAOYSA-N 491.470 6.170 0 40 JKAB CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2ccco2)cc1 17307984 WKXLLJPYOCRWAC-UHFFFAOYSA-N 463.603 5.918 0 40 JKAB O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(CN2CCCC2=O)cc1 18699760 KKZNDKQZRIRSBB-UHFFFAOYSA-N 481.474 5.332 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c3cc(Cl)ccc3n2)c(C)c1 20357081 ZIUYFWFQMMBRBC-UHFFFAOYSA-N 473.960 5.363 0 40 JKAB COc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2NCc2ccc(C)cc2)cc1 20382462 SBNUCOHAABUNLY-UHFFFAOYSA-N 452.963 5.650 0 40 JKAB O=C(C[C@@H]1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)Nc1ccc(Cl)cc1 21005864 PQWHTHZIBYNEDP-XMMPIXPASA-N 483.959 5.330 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)Nc4nc5c(F)cc(F)cc5s4)CC3)c2c1C 22399998 RJKFZRRCCUNSER-UHFFFAOYSA-N 459.547 5.051 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 22427941 RLRGSRKLXBPBLZ-GDLZYMKVSA-N 484.621 5.405 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cc(C)cc(C)c4)c3)nc2c1 22572999 MIZXOROWKMTLFA-UHFFFAOYSA-N 463.990 6.454 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1C(=O)N1CCCCC1 26116866 UZDQIQPPNOPCKI-UHFFFAOYSA-N 459.420 5.142 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 26124201 QQIYQSKEEULHQI-WYMLVPIESA-N 454.917 6.294 0 40 JKAB CCc1nn2c(N3CCN(CCOc4cccc5ccccc45)CC3)cc(C)nc2c1-c1ccccc1 27586267 KLHRZPBMQHXHRN-UHFFFAOYSA-N 491.639 5.621 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4ccc(C)cc4)cc3c2)cc1OC 28208930 FVFBIFMKNWWEFU-UHFFFAOYSA-N 496.610 5.304 0 40 JKAB Cc1cccc(N2CCN(CC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1C 32117932 BQJXXMUJKTYJQM-UHFFFAOYSA-N 459.434 5.102 0 40 JKAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)CC1 32127731 RKHJAGYGUDQRCT-UHFFFAOYSA-N 495.579 5.017 0 40 JKAB O=C(O)c1ccccc1N/C=C1/C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 32701863 NWVAAWAFRIJWDH-CPNJWEJPSA-N 452.388 5.044 0 40 JKAB COc1cc(/C=C2\SC(=S)N=C2O)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 33759602 YYSFQZFSAQKJMH-NSIKDUERSA-N 490.868 6.397 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1Cl 34702338 HFBLTUNOKQFKHS-GCFMFIJVSA-N 488.009 5.208 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3cccc(Cl)c3)cc2Br)c1 34846894 VYNIYRIPKCQRNM-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(Cc3ccccc3Cl)c12 39556843 XTYDMRRXVJRXCO-IWIPYMOSSA-N 472.013 6.168 0 40 JKAB COC(=O)c1ccc([C@H]2C(c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccc(Cl)cc2)cc1 40485680 KKDOIWBKJMITDG-QHCPKHFHSA-N 463.917 5.188 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)c3)nn12 57316459 ZDUATXSOZKXXGQ-UHFFFAOYSA-N 498.637 5.060 0 40 JKAB O=C(c1cccc(OCc2ccccc2)c1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317282 JNQSODMMAXRVPB-UHFFFAOYSA-N 478.873 5.438 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N(C)c3cccc(Cl)c3)nc3ccsc3c2=O)cc1C 57428589 VBKJMXIZXNOFQO-UHFFFAOYSA-N 470.019 5.473 0 40 JKAB CC(C)n1c(S[C@@H](C)C(=O)Nc2cccc(CSc3ccccn3)c2)nc2ccccc2c1=O 62588300 SRRMRLJRYYLLNN-SFHVURJKSA-N 490.654 5.784 0 40 JKAB C[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C=C12 63896870 VLZRPLWEPPNQPC-UMKKHXKWSA-N 462.556 5.142 0 40 JKAB CCC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@H]2C1 70691797 JNKWUMSRMJDJAX-ZHLFQNDXSA-N 470.694 6.675 0 40 JKAB biogenic N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1 80166994 SGIWQNAAHBXXIF-ZWKOTPCHSA-N 464.837 5.552 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCCN1Cc1nc2cc(C(F)(F)F)ccc2o1 89662083 KZIRRLBFCRHIIN-MSOLQXFVSA-N 453.505 5.601 0 40 JKAB O=S(=O)(Nc1ccc(Br)cc1Cl)c1cc(Br)cc(C(F)(F)F)c1 98072990 BPHDGBSHHSHANS-UHFFFAOYSA-N 493.526 5.685 0 40 JKAB COc1ccccc1/N=c1/scc(-c2ccc(Cl)cc2)n1CCc1c[nH]c2ccccc12 101379371 GXIXXISBUXGDEX-PBBVDAKRSA-N 460.002 6.835 0 40 JKAB O=C(Oc1ccc(OCc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 102077791 GEBAEBDHDKYYIA-NIVXRMQLSA-N 491.543 5.042 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)c3ccccc3)[C@H](c3ccc(C(C)(C)C)cc3)C2=C(O)C1 102879483 SQZNVAOMKGKWOP-GDLZYMKVSA-N 478.636 8.090 0 40 JKAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)C1 103101959 XWPOVBIXLFBHRR-WRHNGFHOSA-N 477.004 6.139 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O)N1CCCCC1 106756489 BZFDZCTUEGKDML-UQQQWYQISA-N 486.593 5.468 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)c2ccccc2n1Cc1ccccc1Cl 106763796 QYUCOMDMIJBQLV-UCQKPKSFSA-N 494.016 5.310 0 40 JKAB O=C(Oc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)c1ccccc1 108113182 FSUKRJZOPPDQRC-UXHLAJHPSA-N 479.923 5.818 0 40 JKAB COc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 108664716 CCMQFXQGTFPXOV-UHFFFAOYSA-N 487.021 5.103 0 40 JKAB C[C@H](NC(=O)Cc1ccc(Cl)cc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 108976486 IMKWIHKRTMRYJI-AVRWGWEMSA-N 472.029 5.151 0 40 JKAB CCOC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC(=O)[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCC(=O)OC)[C@@H]3C(=O)C[C@H]2C1 118927970 ZVEMQMLASDHXDY-CLKLCFRUSA-N 490.637 5.134 0 40 JKAB C[C@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SC[C@@H](O)c1ccccc1 195531587 MZFWZNQBKZTBII-XLQGDHTPSA-N 467.610 5.819 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O)N1CCCC1 205870597 BHEAGBJSKLQMJY-WGOQTCKBSA-N 495.604 5.502 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3cn(Cc4c(F)cccc4Cl)c4ccccc34)C2=O)cc1 214622699 BQVADZQFIXXKJJ-DHRITJCHSA-N 490.987 7.027 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1ccc(F)cc1Cl 215112646 NEZDXASWHVTHAL-WSDLNYQXSA-N 453.922 6.295 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(SC)cc3)cc2)cc1 216484401 QSQGKYFDUDTYGO-SFHVURJKSA-N 484.643 5.123 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222605034 HNOGLRRDSOCFQA-OFNKIYASSA-N 459.030 5.100 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 222688774 DCKNBRHFFYABPD-JOCHJYFZSA-N 499.866 6.138 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCc2ccc(Cl)cc2)cc1 222996658 YAWRRIZLJVKCAH-SFHVURJKSA-N 485.411 5.278 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 223127659 SEZUEKUGEPIUQP-AREMUKBSSA-N 460.643 5.004 0 40 JKAB COc1cc(C)c([C@@H](C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc1C(C)C 223336286 BHFBDPYMIWSUJU-GOSISDBHSA-N 490.691 5.124 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1C 223367465 GFDPJPXVOXKRAE-YWEHKCAJSA-N 486.656 5.545 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223371107 WSSALJUNWKIBDM-SFHVURJKSA-N 462.204 5.396 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccccc1Cl)c1ccccc1 223481243 FRDGKQWQBQKHJP-VWLOTQADSA-N 452.957 5.666 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 223637589 AXNMOWGCKINYSB-SANMLTNESA-N 497.466 5.929 0 40 JKAB Cc1nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)c(Cl)cc1Br 223976093 KSTMUVPVGCCNLE-UHFFFAOYSA-N 473.267 6.258 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1 223989088 JDOWKUTXXOQLDT-JWQCQUIFSA-N 454.555 5.477 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 224094571 BDAMYDUXPGVGGI-AREMUKBSSA-N 463.021 5.357 0 40 JKAB O=C(NCCOc1ccc(F)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224122851 LRPPAEJZRRRMPJ-VWLOTQADSA-N 484.980 5.062 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3cccc(Cl)c3)c2C)cc1 224193261 HHUSCOLZFNZYRI-SVBPBHIXSA-N 487.072 6.936 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224313282 JMXGHXPPTYHJFQ-HXUWFJFHSA-N 487.880 5.824 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224735995 ICFFUFBOCQOBFU-AWEZNQCLSA-N 486.237 5.240 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224930866 AHLNUVHICGJWKS-SANMLTNESA-N 478.633 5.391 0 40 JKAB COc1cccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224947579 XSESCTHBXQOTOA-FQEVSTJZSA-N 487.040 5.210 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 225068139 KZQKOGPILABALM-SANMLTNESA-N 466.691 5.793 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 225156974 UPGOJWAGZDPAEP-XMMPIXPASA-N 457.014 5.284 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)cc1 225212248 XKKPNEZQSMDEPH-PQPBAKKCSA-N 480.564 5.582 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 225299432 OVTLCKOADKPZMW-XMMPIXPASA-N 491.459 5.937 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)N[C@@H](C)CC)cc1 225335925 KVZYCVXHYTWQKV-IRXDYDNUSA-N 465.421 5.267 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1F 225340456 VTBKDZMRYVMPDS-SANMLTNESA-N 476.592 5.069 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 225369943 WBUKDYFXPVOFHB-MHZLTWQESA-N 477.048 5.747 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC2CCCC2)cc1 225375590 MNGNZMOWBFLQML-FQLXRVMXSA-N 494.664 6.679 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 225390782 VCMJRQLGICMTAJ-MUUNZHRXSA-N 488.603 5.294 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Cl)s1 225541583 GXGVMTGRKWAQLH-VXKWHMMOSA-N 471.051 5.360 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1snnc1-c1ccc(Br)cc1 225784118 HZFARTCWKZLEJC-UHFFFAOYSA-N 462.678 5.892 0 40 JKAB O=C(NCCNc1ccnc2cc(Cl)ccc12)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 225910997 KXAHTNXBMIFQAV-MRXNPFEDSA-N 491.850 5.635 0 40 JKAB COc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCCCCC3)n2)cc1 225931952 SMTDKVXMEYIEOI-UHFFFAOYSA-N 463.607 5.145 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2c(C)ccc(C)c2nc1O)C[C@H]1CCCO1 253500348 FKJCIOXKIQCYKH-ISKFKSNPSA-N 478.641 5.181 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC(=O)O)[C@@]1(C)CC3 253530336 OBBXOFBLEKETGL-OYMNYPABSA-N 458.683 7.168 0 40 JKAB biogenic COc1cccc2c1O[C@@](C)(CCc1ccccc1)[C@@H]1C[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3O[C@@H]21 257217057 CXFPUGRCYZZOEF-XWTPTDMRSA-N 493.644 6.182 0 40 JKAB O=C(NC[C@H]1CCC[C@@H](CNC(=O)N[C@@H]2CCCc3ccccc32)C1)N[C@H]1CCCc2ccccc21 257345384 UXJXXVYKGRSNLT-BFHHXVSESA-N 488.676 5.546 0 40 JKAB COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(OC)(OC)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 257349990 TYQHGEKPIMDGRE-RGRPLQSISA-N 492.697 5.765 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1NC(=O)c1ccccc1 408553015 UHXRPYUDQGJQMP-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CCc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 408558744 SSIHGVYVMAWDQH-UHFFFAOYSA-N 479.385 5.618 0 40 JKAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1c(C)cccc1C(C)C 408560723 DXRQOZXSTPLVFH-UHFFFAOYSA-N 478.614 5.196 0 40 JKAB Cc1ccccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)Nc1ccc(Cl)cc1 408573472 BLJSTDRFFNSCRS-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 408576450 UWRZLMPOPAYXIY-NDEPHWFRSA-N 487.625 5.195 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1Cl 408605100 MOJIKEAVWMJMPF-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB COc1cc(C(=O)Nc2ccc(Br)cc2C(C)C)cc(Cl)c1OCc1ccccc1 408622455 QJVGYHWVWVYVPB-UHFFFAOYSA-N 488.809 7.066 0 40 JKAB COc1ccc(Br)cc1/C=C(\Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O 408632924 HPMDWRSWMPXJLF-DHDCSXOGSA-N 466.744 5.114 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccccc4)CC3=O)cc2)c1 408662713 PGAQAJZHXHISAF-OAQYLSRUSA-N 486.568 5.446 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)c(C)c2)cc1 408675094 RKUOZJMQBCXPCI-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(C)cc2)cc1 408698227 MKRLTZGYKNRJRK-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(Cc1ccccc1)Cc1ccccc1 408700070 APTKYKYJSBWZQF-UHFFFAOYSA-N 476.642 5.402 0 40 JKAB Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc(C)c1Cl 408705473 GQWNAJATFXAYJX-MRXNPFEDSA-N 476.957 5.303 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)S(C)(=O)=O)cc1C 408784625 VGXGARNCBPFFTE-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)ccc1OCc1cccc(C)c1 408803272 NCUOACUTJXOFTQ-UHFFFAOYSA-N 463.554 5.875 0 40 JKAB CCCc1sc(NC(=O)c2ccc(-c3ccccc3)cc2)nc1-c1ccc(Cl)cc1Cl 408825966 SGKLRTJJGVEHEG-UHFFFAOYSA-N 467.421 7.989 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1C 408938250 PPZQAKGAMDWCQS-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB Cc1ccc(COc2ccc(/C=C3\C(=O)N(CC(C)C)c4ccccc43)cc2Br)cc1 409112775 BWWKMINYVHRZLD-UCQKPKSFSA-N 476.414 6.880 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3F)c3ccccc23)C(=O)N1CCc1ccccc1 409128371 OMNKNSKCQIFNRY-ITYLOYPMSA-N 486.568 6.138 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)c(Cl)c3)C2=O)cc1 409229035 ISOGVAOUSPPOPS-OEAKJJBVSA-N 489.959 5.067 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O)Nc1cccc(F)c1 409243272 RLMCGCUZSKLSDP-WSDLNYQXSA-N 480.492 5.219 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1C 409361917 RAONQZIJYMWUTH-CQSZACIVSA-N 492.432 5.135 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)cc1 409365024 YKZCKSRVZIETDA-UHFFFAOYSA-N 467.447 5.595 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1C 409377495 IUHKXKOOUBOOTR-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc1-c1ccccc1 585152262 HTVHRHUNAXMLLZ-GOSISDBHSA-N 468.644 5.650 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2)CO[C@H]1c1cccc(OCC(=O)Nc2cnn(C)c2)c1 585292989 QSLZLWMDTIHMEF-RJWMVNQGSA-N 467.997 5.608 0 40 JKAB COc1ccccc1C(=O)N1CCCCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643582437 ZWNSDHASDUPRGC-BVAGGSTKSA-N 464.606 5.174 0 40 JKAB Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)Nc1cccc2ccccc12 649342 FJDVPPKYIYNUNP-UHFFFAOYSA-N 454.555 5.431 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 865636 NIPVEXWNJIHDOF-CVEARBPZSA-N 452.839 5.266 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)[C@@H]2COc3ccccc3O2)cc1 888203 GMODQMVXMGEISF-VMPREFPWSA-N 498.623 5.006 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3ccccc3c2=O)c1 920388 QGYKOMMKMRUJDO-UHFFFAOYSA-N 465.962 5.087 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cc5cc(Cl)ccc5[nH]4)cc3N2)cc1 1009153 MPOCSOUMDXDWFN-FPOVZHCZSA-N 487.913 5.917 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(Cc1ccccc1)C(=O)Cc1cccs1 1336063 AAZDCIYUPZFEHG-AREMUKBSSA-N 464.606 5.649 0 40 JKAB Cc1sc(NC(=O)CNc2ccccc2)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1 1355677 HNVSPDPREGAQHN-UHFFFAOYSA-N 474.630 5.639 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375420 VYRGYCQBBZLLAJ-QFIPXVFZSA-N 478.666 5.492 0 40 JKAB CC[C@H](N[C@@H](C)c1ccccc1)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 1643422 LEEIPUVFEJZPMX-OUTSHDOLSA-N 479.620 7.157 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2C)c2ccc(OC(=O)/C=C/c3ccccc3)cc12 1813300 QOBSQRJXMFNNGV-FOWTUZBSSA-N 453.538 6.351 0 40 JKAB biogenic CCc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)OC4CCCCC4)ccc3c2=O)cc1 1913213 BSSYZAGOVLLMAL-UHFFFAOYSA-N 490.474 6.421 0 40 JKAB CC(C)(C)c1ccc(C(=O)Oc2ccc3ccccc3c2[C@H](c2ccccc2)N2CCCCC2)cc1 2077419 RMDRZRONVDYXPT-HKBQPEDESA-N 477.648 7.932 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)c3ccccc3n2)cc1C 2083694 LJVLNIHBLBKSGE-UHFFFAOYSA-N 498.648 7.276 0 40 JKAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CC[C@H](C)C2 2091878 PREQWCZZFHUEAP-HNNXBMFYSA-N 464.027 6.198 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 2182388 MAJCQNMKBVJEIA-INIZCTEOSA-N 482.671 6.864 0 40 JKAB aggregator CCc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccccc2Cl)CCCC3)cc1 2204065 IZYNTAGUHYVYMT-UHFFFAOYSA-N 494.038 7.879 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(C)cc3)sc2c1 2221772 WGCSCMUEOJUUJR-QHCPKHFHSA-N 468.534 5.860 0 40 JKAB Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)CO[C@@H](C(C)C)C4)c1 2314386 PDZSBHDGFPZOLO-LJQANCHMSA-N 482.675 5.639 0 40 JKAB Cc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C 2321141 ZBSYQBQWHYJBAC-UHFFFAOYSA-N 490.585 5.154 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 2346021 KHGCDKNTCXAASU-DEOSSOPVSA-N 482.561 6.168 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(Cl)cc2)cc1 2359791 JXRAVLPIXTVXQS-UHFFFAOYSA-N 482.968 5.678 0 40 JKAB CCn1c(SCc2ccccc2Cl)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2378455 LWWGFYCUUGJVBW-UHFFFAOYSA-N 451.035 6.634 0 40 JKAB CCCSc1nc(SCC(=O)NCCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3 2394506 QDWPUVUJNBICEJ-UHFFFAOYSA-N 487.716 5.496 0 40 JKAB Clc1ccc(-c2nc(N3CCN(c4cccc(Cl)c4)CC3)c3c4c(sc3n2)CCC4)cc1 2644228 LWABEBUKYHBSPS-UHFFFAOYSA-N 481.452 6.480 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3cccnc3Cl)c3cc(Br)ccc3n2)cc1 2760141 GZZXOHMHWGQDAV-UHFFFAOYSA-N 466.766 6.527 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3c(-c4ccccc4Cl)noc3C)ccc21 3216075 LLGRMVOISGPOPF-UHFFFAOYSA-N 487.943 6.227 0 40 JKAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2cccc(Cl)c2Cl)cc1 3221579 HCNOCKKFCPIDFI-OAQYLSRUSA-N 475.397 5.056 0 40 JKAB CCCNC(=S)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 3227391 KVJNPIYQKMAOMH-UHFFFAOYSA-N 462.062 7.048 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1 3236916 BWQXHOPKHIQVHA-UHFFFAOYSA-N 462.521 5.517 0 40 JKAB O=C1N[C@](c2ccccc2)(C(F)(F)F)N2C(=C1C(=O)OCc1ccccc1)Sc1ccccc12 3261792 UXEOEJABFZBXPS-DEOSSOPVSA-N 482.483 5.099 0 40 JKAB CCc1ccc(-n2c(SCCOc3ccc(Br)cc3)nnc2-c2ccncc2)cc1 3291819 LSGMIVYEVVVXEA-UHFFFAOYSA-N 481.419 5.825 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 3313616 MWVWKWXMMFWCCK-UHFFFAOYSA-N 474.582 5.021 0 40 JKAB COc1cc(C(=O)OCC(=O)N(C)Cc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl 3328947 RYQHZHUSGJTKMB-UHFFFAOYSA-N 488.367 5.396 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1cc(=O)c2ccccc2o1 3350709 GVHFJZGNZFTDRH-JOCHJYFZSA-N 467.399 5.349 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 3354205 WYHJIURMVAFUCE-HXUWFJFHSA-N 453.542 5.848 0 40 JKAB CN(c1ccc(OCC(=O)Nc2ccccc2Cc2ccccc2)cc1)S(=O)(=O)c1ccccc1 3358399 FUEWHKQNRVPLAF-UHFFFAOYSA-N 486.593 5.120 0 40 JKAB Clc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2c[nH]c3ccccc23)cc1 3422652 DURJPNRKEAUASA-UHFFFAOYSA-N 485.827 7.668 0 40 JKAB COc1ccc(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nnc2-c2ccccc2)cc1OC 3435490 RLXGPCQYUMNOGY-UHFFFAOYSA-N 488.613 5.485 0 40 JKAB CCc1cc2c(=O)n(CCC(C)C)c(SCc3cc(=O)n4c(n3)sc3ccccc34)nc2s1 3437052 BJMRRDIIRMUTLG-UHFFFAOYSA-N 496.683 5.581 0 40 JKAB COc1ccc(NC(=O)CSc2cn(Cc3ccc(F)cc3)c3ccccc23)c(OC)c1 3581552 KZDPYFHSPYRKDZ-UHFFFAOYSA-N 450.535 5.577 0 40 JKAB COCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 3655682 KRPVHSFGFRWBKE-VWLOTQADSA-N 479.573 5.035 0 40 JKAB COc1ccc(-c2c3c(nc4sc(C(=O)N5CCCCCC5)c(N)c24)CC(C)(C)CC3=O)cc1 3672705 JTASCDWWLCZSNH-UHFFFAOYSA-N 477.630 5.725 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OC 3769136 NFRIWKOEVFLQQL-AYPRBGQRSA-N 466.386 6.416 0 40 JKAB O=C(c1cccs1)c1noc(-c2ccc(Br)cc2)c1S(=O)(=O)c1ccccc1 3848882 DYPWEWQCUCJKID-UHFFFAOYSA-N 474.357 5.229 0 40 JKAB biogenic CCOc1cc(NC(=S)NCCc2ccccc2)c(OCC)cc1NC(=O)c1ccccc1 6089686 QPWMQTGXALNPAB-UHFFFAOYSA-N 463.603 5.265 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)c(Cl)c1 6146673 LTTXHNNBEJLVFB-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB CCc1ccccc1NC(=O)c1cc(-c2cccs2)nc2c(C)cc(Br)cc12 8384130 PQYQSIISPISXJX-UHFFFAOYSA-N 451.389 6.849 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccc(Br)cc2)n1-c1ccccc1)CCCC3 8432088 VJLZTLYUCQSORD-UHFFFAOYSA-N 483.456 6.381 0 40 JKAB COc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccsc12 8589373 PDEYKVKTWMILLJ-UHFFFAOYSA-N 479.587 5.047 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)Nc1ccc2c(c1)OCCO2 8750287 ZQUWOSKMBBRQSO-UHFFFAOYSA-N 496.951 5.229 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1F)c1ccc(Cl)cc1 8810062 CMRYHZALGPVSRV-UHFFFAOYSA-N 483.746 5.295 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(OCc2ccccc2)c1 8832966 KRKAEUIICQEAMZ-UHFFFAOYSA-N 479.561 6.201 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC 8869473 WHXUMXZBUKHDBU-VWLOTQADSA-N 473.525 5.627 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2Cl)CC1 8898369 BEDIKZMKAMQYQK-XVNBXDOJSA-N 482.864 6.410 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)c4cccs4)c2)N3)C1 8919797 BDUJXAGOQYWNSO-ZHRRBRCNSA-N 480.655 6.999 0 40 JKAB O=C(NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1)c1ccc2ccccc2c1 9064563 LDLZTEUSTQTVII-UHFFFAOYSA-N 465.534 5.965 0 40 JKAB O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1ccc(N2Cc3ccccc3C2)cc1 9095715 PCJQBCHBNKLRKJ-UHFFFAOYSA-N 485.971 5.730 0 40 JKAB Clc1ccc2nc(N3N=C(c4ccccc4)C[C@@H]3c3cccs3)nc(-c3ccccc3)c2c1 9109841 VVJLYPLEHHMQLH-XMMPIXPASA-N 466.997 7.367 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1ccc(F)cc1 9322987 KMKLOJIMBQCWAB-WSDLNYQXSA-N 498.913 5.689 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@H]3c2ccc(SC)cc2)cc1 9344645 CFUXGCBJBNJCCV-FTJBHMTQSA-N 468.582 5.530 0 40 JKAB CCCCOc1ccc(-n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1 9348795 ABGUASOBXJOQSY-UHFFFAOYSA-N 457.578 5.397 0 40 JKAB CC(C)OCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 9355446 YQMMZZUAKQYUMQ-HHHXNRCGSA-N 458.989 6.849 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1COC(C)(C)C2 9356849 YJPOIGNNSGNCAK-UHFFFAOYSA-N 496.658 5.291 0 40 JKAB COc1ccc(-c2nnc([C@H](C)Sc3nnc(N4CCCC4)n3-c3ccccc3Cl)o2)cc1 9379448 CXWDBBLVKPOYCQ-HNNXBMFYSA-N 482.997 5.433 0 40 JKAB CCC(=O)N(c1nnc(SCc2cn(-c3ccccc3)nc2-c2ccccc2)s1)C1CC1 9503189 AXLJZPHVCRPNLC-UHFFFAOYSA-N 461.616 5.589 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2)Nc1ccc(F)cc1F 9589077 DNLSNABETXDTSM-GHRIWEEISA-N 486.474 5.501 0 40 JKAB CC(C)(C)c1ccc(-c2cc(=O)c3cc(NC(=O)c4ccc(Br)cc4)ccc3o2)cc1 9660273 YPKCZZIWRGTOJA-UHFFFAOYSA-N 476.370 6.772 0 40 JKAB biogenic CCOc1ccc2ccccc2c1C(=O)Oc1coc(CSc2nc(C)cc(C)n2)cc1=O 9829268 VLFOQXYSQUBZRA-UHFFFAOYSA-N 462.527 5.110 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccccc2)c(C)c1 9834447 HXSBVSAOYNBZDK-UHFFFAOYSA-N 469.566 5.539 0 40 JKAB CCOc1ccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 9933744 YQMVWGFOKSODPD-GOSISDBHSA-N 469.549 5.197 0 40 JKAB CCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nnc1-c1ccc(Cl)cc1 9983924 AYNUWKONMRUJOC-LJQANCHMSA-N 459.015 5.191 0 40 JKAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 10757141 OWLQLDZVZUETEA-UHFFFAOYSA-N 474.344 5.313 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CC[C@@]5(O)CCCC[C@@H]5C4)c(C)c3cc2c1-c1ccccc1 11867082 FPQJLBVHMGBSFN-UVDDSOTQSA-N 499.607 5.828 0 40 JKAB biogenic C[C@H](c1nnc(SCc2csc(Nc3ccccc3)n2)n1-c1ccc(F)cc1)N(C)C 12549055 VJXLDDWIKGEDGP-OAHLLOKOSA-N 454.600 5.521 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(=O)c1ccc(Br)cc1 12788629 VKJZMUMEIZZAIA-BBRMVZONSA-N 478.437 5.312 0 40 JKAB O=C(CSc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1)C1CCCCC1 12833679 OKZKQGGUYZLVLY-UHFFFAOYSA-N 471.626 6.300 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(=O)O[C@H]2C[C@]3(C(C)C)CC[C@@]2(C)O3)cc1 12954950 NTUFLFFNOUJRER-CAOCKLPOSA-N 492.037 5.712 0 40 JKAB CCOc1c(Br)cc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1OC 12992617 XCELEYMYISFLNQ-AWEZNQCLSA-N 475.408 5.486 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H](c3ccc(F)cc3)Nc3ncnn32)cc1OC 13097420 ZUMBFHXZAAEHMX-RPWUZVMVSA-N 496.546 5.433 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CCC2)Nc1ccccc1F 13150029 LTLBLSCIOAASRT-LVZFUZTISA-N 466.512 6.046 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494747 MJXPALPUGXASAU-XMMPIXPASA-N 472.637 5.430 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)Cc1cccs1 13497707 CTJRXFYLOZQKJY-RUZDIDTESA-N 467.034 5.773 0 40 JKAB Cc1sc2nc(C(C)C)n3c(SCC(=O)Nc4nc5ccccc5s4)nnc3c2c1C 13500014 CMOWBEYJCSGGEV-UHFFFAOYSA-N 468.633 5.420 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc(Br)cc3)c2)cc1 13628157 IEYRHRDYDCQUGH-UHFFFAOYSA-N 481.390 6.016 0 40 JKAB CCCCCn1c(-c2cccs2)c(NC(=O)c2ccc(C)cc2)s/c1=N\c1ccccc1 13777647 BMZQNLHRHMSGLA-RQZHXJHFSA-N 461.656 7.261 0 40 JKAB CC(C)N(Cc1nnc(-c2ccccc2Br)o1)C(=O)C(c1ccccc1)c1ccccc1 14141489 LSPPPTKVGWRISM-UHFFFAOYSA-N 490.401 6.068 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)c(F)c1F 14274919 SHVWUNPHNLLHJU-UHFFFAOYSA-N 489.450 5.495 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 14410864 GOMPDNGOHUUKKO-QHCPKHFHSA-N 456.489 5.732 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(C)ccc2C)cc1 14412362 QNWSYQPYMOCOOC-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB CCCCc1ccc(NC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 15504670 GXQQGERVRSGSLL-UHFFFAOYSA-N 463.559 5.136 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NS(=O)(=O)c4ccccc4)cc3s2)c1 15669765 WILFGTGAXKEOOA-UHFFFAOYSA-N 483.640 5.445 0 40 JKAB Cc1ccn2c(=O)cc(COc3ccccc3NC(=O)Nc3ccccc3C(F)(F)F)nc2c1 15865461 NKKUMSUBGAZTIY-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB CC[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc(I)c(O)c(OC)c2)N3)C1 15945396 SRDLVXSMOJNHAF-XYZCENFISA-N 484.359 5.011 0 40 JKAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1cc(-c2cccs2)nc2ccccc12 18948381 UCYIPRKEEOUFBY-UHFFFAOYSA-N 483.549 5.434 0 40 JKAB CC1(C)C[C@@H](NC(=O)Nc2ccc(F)c(F)c2)C[C@@](C)(CNC(=O)Nc2ccc(F)c(F)c2)C1 19075174 SGINSIHQRSVHST-VOIUYBSRSA-N 480.506 5.771 0 40 JKAB Cc1cc(Br)cc(Br)c1OS(=O)(=O)c1ccc2ccccc2c1 19943613 AWGKOLIRSVTHIT-UHFFFAOYSA-N 456.155 5.441 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20110545 CSGFTJDKLIBBKO-LJQANCHMSA-N 487.021 5.120 0 40 JKAB Cc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 20456925 WQXVIEFDYWVLOE-UHFFFAOYSA-N 456.995 5.338 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(C(C)(C)C)cc2)CC1 21578268 URDYWWOACGBHJP-UHFFFAOYSA-N 472.029 5.104 0 40 JKAB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)o1 21946747 BFVAVBSFHLGOHO-XODNFHPESA-N 492.318 8.029 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 22427923 AXYKSEUMNXOELM-VWLOTQADSA-N 450.604 5.094 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4cc(C)cc(C)c4)cc3)nc2c1 22745675 AXWAJGUSWZCMHQ-LJQANCHMSA-N 487.625 6.517 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCC[S@]2=O 24991526 ZXQMKLWDYCGNAS-NDEPHWFRSA-N 453.994 5.099 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cccc(OC(C)C)c2)cc1C(=O)N1CCCCCC1 26120646 XLGQUAWDNFRRAK-UHFFFAOYSA-N 462.637 5.013 0 40 JKAB Cc1ccc(OCC(=O)NC[C@@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1 27742125 UPKVAZPOQUGQCX-QFIPXVFZSA-N 463.375 5.566 0 40 JKAB COc1ccc(NC(=O)c2nc(SCc3ccccc3)ncc2Sc2ccc(Cl)cc2)cc1 28290503 RIKDTUOONWVLOX-UHFFFAOYSA-N 494.041 6.834 0 40 JKAB O=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1ccccc1C(=O)c1ccccc1 29905725 OLCHRLHOLYFIJJ-UHFFFAOYSA-N 454.505 5.294 0 40 JKAB C/C=C\C(/C=C\C)(C(=O)OCCN(CC)CC)C(/C=C\C)(/C=C/C)C(=O)OCCN(CC)CC 31924144 JRINUDKUYYDBPW-HFSYHKFNSA-N 476.702 5.034 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCCOc2ccccc2C)c(OC)c1 33783387 BRTKJGZKZSHHKE-DEOSSOPVSA-N 480.586 5.229 0 40 JKAB COc1cc(-c2nc3ccc(C)cn3c2Nc2ccc(Br)cc2)cc(OC)c1O 35615903 UNFQZJIHOCMJNL-UHFFFAOYSA-N 454.324 5.539 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)n1Cc1ccccc1 40159126 WWJSZNCKZYGANY-OAHLLOKOSA-N 487.412 6.321 0 40 JKAB CC[C@@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 44883660 VITGMNNLTPBTPK-HHHXNRCGSA-N 484.621 5.963 0 40 JKAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(CN2CCc3ccccc32)cc1 44885442 PIDFRNYSTLPHRM-UHFFFAOYSA-N 475.592 5.474 0 40 JKAB COc1ccc(-c2nc(CN(c3ccc(OC)cc3)S(=O)(=O)c3cccs3)c(C)o2)cc1 48989895 ZEWHBKCFPFWERX-UHFFFAOYSA-N 470.572 5.124 0 40 JKAB CC1(C)C[C@H](NC(=O)N2CCc3ccccc32)C[C@@](C)(CNC(=O)N2CCc3ccccc32)C1 59497655 HOMLZVGGBSJTKC-RBISFHTESA-N 460.622 5.116 0 40 JKAB CC(C)CNC(=O)c1ccc(NCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1Cl 59806297 OASXGCVHZDYQCG-UHFFFAOYSA-N 452.864 5.407 0 40 JKAB CC[C@@H](C(=O)Nc1ccccc1Cl)n1nc(-c2ccc(C)cc2)cc(NC(=O)C(C)C)c1=O 64605380 URYBENHXSGBENE-QFIPXVFZSA-N 466.969 5.056 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1cccc(C(F)(F)F)c1 67216417 DTZRRASRDLBWAM-UHFFFAOYSA-N 495.935 5.850 0 40 JKAB O=C(NCCNC(=O)c1ccccc1Oc1cccc(Br)c1)c1ccccc1Cl 68722504 OJFYQZLTZJQFMK-UHFFFAOYSA-N 473.754 5.055 0 40 JKAB COc1ccc2[nH]c(C)c(C(=O)CSc3nnc(-c4ccsc4)c(-c4ccsc4)n3)c2c1 72338742 JPRYKMGGPQHYSZ-UHFFFAOYSA-N 478.624 6.102 0 40 JKAB Cc1cc(NC(=O)C(=O)N[C@H](Cc2cccc(F)c2)c2cccc(F)c2)ccc1Oc1cccnc1 84093746 XMVGNFRGGCREMS-RUZDIDTESA-N 487.506 5.499 0 40 JKAB CN1C(=O)[C@@H](NC(=O)Nc2cccc(Oc3ccccc3)c2)N=C(c2ccccc2)c2ccccc21 95929340 SKMYPTWTDGPAPV-HHHXNRCGSA-N 476.536 5.441 0 40 JKAB O=C(N[C@H](SCc1ccccc1)C(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1 96346495 MLKYTDGDBMYKNO-JOCHJYFZSA-N 474.807 5.975 0 40 JKAB O=C(CSc1nn(Cc2ccccc2)/c(=N\Cc2ccccc2)s1)c1c[nH]c2ccccc12 101268565 PLPNHFBZTHOIDV-AZPGRJICSA-N 470.623 5.550 0 40 JKAB COc1cccc([C@@H]2C3=C(O)C[C@@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(=O)C2CC2)c1 101413224 NHXSVZUBFZGBBR-YUDQIZAISA-N 478.592 6.964 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(F)cc4)C3=C(O)C2)cc1 101450675 BKBUFVXDVCDGQC-WTYVLRPYSA-N 456.517 6.404 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OCC(C)C 106725043 MRBWCBGSPINEKN-JAIQZWGSSA-N 476.392 5.729 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1OCc1ccc(C)cc1 107585282 AOXXEPOPWGCTQP-UHFFFAOYSA-N 463.883 6.897 0 40 JKAB CC[C@H](C)NC(=O)[C@@H]1C[C@@H](C)N(C(=O)Cc2csc(-c3ccsc3)n2)c2ccccc21 110570515 JQMBJPNHDIYCRV-RZQQEMMASA-N 453.633 5.238 0 40 JKAB CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5C[C@@H](C)C[C@@H](C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918229 LLKWFOGYGSHBRH-IJONKTPBSA-N 497.764 6.680 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1cccc2ccccc12 164825345 SAUIYWXMVVEIGV-UHFFFAOYSA-N 451.909 6.748 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 222544066 NTFDGGPEALGSRV-DEOSSOPVSA-N 485.024 5.347 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222722395 FVKQXMSORLCYHP-INIZCTEOSA-N 498.410 5.050 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222744611 YYNMBINLQSNGEP-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 222835749 MUAYQOSFWGTLLY-HSZRJFAPSA-N 473.375 5.061 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223066016 WSVWLQDZTXSJEG-HHHXNRCGSA-N 494.632 5.552 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223241806 WZVVARBEGNMOHH-NRFANRHFSA-N 467.462 5.397 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(F)cccc1Cl 223269704 HLURYEAOTVWFAU-RUZDIDTESA-N 466.984 5.106 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(CC)cc1 223351562 JJUWMZWTVCADSW-AREMUKBSSA-N 479.020 5.057 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C(=O)Cc2ccccc2)cc1 223352614 BJRXGWJDUSMWTM-PMERELPUSA-N 478.592 5.324 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 223407198 NNHBHXLQKMWYCJ-JWQCQUIFSA-N 469.566 5.301 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223863458 PMDSSTVRKXBFQI-LJQANCHMSA-N 459.055 5.358 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 223935041 RTUWDCNCZDUUKW-UHFFFAOYSA-N 457.555 5.034 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(C)cc1 224140448 AVGADIDYEWSNNE-LJAQVGFWSA-N 486.656 5.629 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224415180 WZEVSINLWMORKN-MHZLTWQESA-N 490.619 5.322 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(C3CCCCC3)c2)N1c1ccc(Br)cc1 224514193 FCKVLJHTKJLCMS-XZOQPEGZSA-N 481.463 6.328 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 224676470 WOSLXVBOGGFCFF-SFHVURJKSA-N 495.483 5.362 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224760753 GIUXDIGBHYUPKB-OAQYLSRUSA-N 487.109 6.056 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 224764069 GHFROAVMSPDOGI-HHHXNRCGSA-N 472.654 5.478 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224766413 MWGLZPVHJQTJMW-RUZDIDTESA-N 466.984 5.186 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1)c1ccc(OC)c(C)c1 224883598 JCOJUQSSUAUZRZ-VWLOTQADSA-N 494.657 5.468 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)ccc1Br 224926149 WVSIAAOMQJWRID-DHIUTWEWSA-N 483.479 6.329 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224965546 ZPAADENQCUFQSW-LJAQVGFWSA-N 470.657 5.831 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 224997450 AXUXTQZVPWIYTG-JOCHJYFZSA-N 452.664 5.219 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225207917 LMKVIGXFMXIWDL-CABCVRRESA-N 455.813 5.521 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1 225216827 FNTAKVUVPCIYRF-QGZVFWFLSA-N 491.857 5.511 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 225249936 INVFLKVOFXKDTA-XMMPIXPASA-N 475.460 6.182 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 225332343 WQCIUPDFXLFMLQ-ROUUACIJSA-N 465.421 5.321 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1 225430803 DEBUMVMVJXXWMM-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 225523652 HHLHEUFFFPCOMN-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB COc1cc(C)c(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1C(C)C 225663769 PRIHDRINSJGYHX-UHFFFAOYSA-N 458.602 6.929 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 225720093 AAQTUIYPTZIBQE-HRAATJIYSA-N 493.431 5.377 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225741817 HAOGAOFNBRHEAH-MUUNZHRXSA-N 486.656 5.403 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCCC[C@H]3c3ncc(Cc4ccccc4OC)o3)[nH]n2)c1 257213409 CHMDDIFWYJLWCC-DEOSSOPVSA-N 472.545 5.040 0 40 JKAB Cc1cccc(Oc2nccnc2C2CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)c1 257217280 CYIKBMUBJXMWLK-UHFFFAOYSA-N 466.545 5.131 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4[nH]ncc34)CC2)cc1NCc1cccnc1 257293152 QOIWZEJSOAVNQS-OAQYLSRUSA-N 453.590 5.363 0 40 JKAB CN(CCCc1nc(N2CCCC[C@H]2CCc2ccccc2)ncc1C(=O)O)c1ccccc1 257337716 YUBXFARCWRNAOF-DEOSSOPVSA-N 458.606 5.236 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cc(C)ccc2C)c(C)c1 408577961 JQHCOTVAIIERTE-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)c2ccc(F)cc2)cc1 408602951 DICDXJSOUBBKJZ-UHFFFAOYSA-N 490.556 5.760 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408607916 QZOOJYNDUNWUEK-AREMUKBSSA-N 472.566 5.007 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2c(OC)ccc3ccccc23)C(=O)O)n[nH]1 408631597 KOZBUFAVRGKECF-NDENLUEZSA-N 467.934 5.513 0 40 JKAB Cc1ccc(C(=O)O)cc1-c1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)o1 408631722 BETYHQBTTQXESD-ODLFYWEKSA-N 482.901 5.874 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccccc5C)cc4)cc3)C(=O)[C@@H]2C1 408675210 APCLOZZZBDUCKL-LOSJGSFVSA-N 466.537 5.885 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1 408697811 JTOGVQWFNRAONU-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1 408701242 UVUXZGODLAFFAO-UHFFFAOYSA-N 498.626 5.053 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Cl)c3Cl)cc2-c2ccc3ccccc3c2)c1 408727156 VAEKCHUHICNTPH-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]12 408729319 AXGRMDKMCRLJGF-CNVJREJJSA-N 463.533 5.134 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCc2cccc3ccccc23)=N[C@H]1c1ccccc1 408991557 QITDTVWVOJISCF-MHZLTWQESA-N 478.617 6.748 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)ccc1OC(=O)c1ccccc1 409025631 VGFWCUZMEUVRHO-UNOMPAQXSA-N 478.298 5.021 0 40 JKAB O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc(F)c1 409028421 NSSBDXYNSTYKAE-UHFFFAOYSA-N 486.874 5.332 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccccc2F)c(Cl)c1 409039614 RNURFIVSNJYSRP-STZFKDTASA-N 452.938 5.663 0 40 JKAB O=C(CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1ccccc1Cl 409182860 PFSGBGROOGHADC-XMMPIXPASA-N 456.325 5.880 0 40 JKAB CC[C@@H](C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c2ccccc21 409242727 XYSNNWDEXXXORV-UGVMZYNRSA-N 451.523 5.426 0 40 JKAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1 409333382 GUVZUPGIHZCPEX-FGZHOGPDSA-N 484.646 6.858 0 40 JKAB COc1ccccc1OCc1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1C 409341547 FDXIMUSPLLBTFV-UHFFFAOYSA-N 487.796 5.094 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc(Cl)c1O 409361702 DRZNHHCUGFTMLN-MFOYZWKCSA-N 452.315 5.017 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O)Nc1ccc(F)c(F)c1F 409362096 RXCOKRBVVBBTBF-AWNIVKPZSA-N 461.248 5.086 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4cccc5ccccc45)C3=O)c[nH]c12 409362261 SZNWZUMNYGTSEM-XKZIYDEJSA-N 455.539 5.559 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCN(C(C)C)C(C)C)cc3)CC2)cc1 585271820 KHUFLTASTNTHDV-GDLZYMKVSA-N 468.682 5.289 0 40 JKAB O=C1NC[C@@]2(CCCCCOc3ccccc31)CCCN(C(=O)Cc1c(F)cccc1Cl)C2 643559346 HPOGSVKOVADFNY-AREMUKBSSA-N 472.988 5.013 0 40 JKAB COc1cccc(CC(=O)N2CCCCCCCCN(C3CCOCC3)Cc3ccccc32)c1 643559395 UWTBFFZWXWUSQQ-UHFFFAOYSA-N 464.650 5.606 0 40 JKAB CC(C)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1cc3ccccc3n1C)CCOCCO2 643566039 OGZMLRVMPUREQB-UHFFFAOYSA-N 468.641 6.304 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)CCN(C)c1ccc(F)cc1 643581981 HBNRPRHEQBKUMO-MHZLTWQESA-N 489.635 6.100 0 40 JKAB Cc1cc(C)cc([C@@H](c2ccccc2P(C(C)(C)C)C(C)(C)C)N(C)[S@](=O)C(C)(C)C)c1 1857795017 HDWNFMMQTMQPQR-ZOYWYXQUSA-N 473.707 7.491 0 40 JKAB Cc1ccccc1OCC(=O)Nc1ccc(Oc2ccc(NC(=O)COc3ccccc3C)cc2)cc1 671226 FTENFDXKLNEJSJ-UHFFFAOYSA-N 496.563 6.131 0 40 JKAB O=C(NCc1ccccc1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845186 YQUQLKPNKRJJKQ-UHFFFAOYSA-N 475.268 5.108 0 40 JKAB CC(C)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Br)cc1 858106 GJOFVWIZSUVMBD-HSZRJFAPSA-N 465.391 5.361 0 40 JKAB Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 908294 VXDSAJLIRJERKT-UHFFFAOYSA-N 490.658 5.314 0 40 JKAB Brc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1Br 970845 VCSIJHAWJWYMMI-UHFFFAOYSA-N 462.105 5.025 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 1224596 JTVOVOWHPOWTOY-IBGZPJMESA-N 457.599 5.175 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cccs2)cc1 1333470 MRUYRZVNLSLEFO-QHCPKHFHSA-N 452.645 5.951 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 1371347 JVEIYSZAPLESCV-UHFFFAOYSA-N 485.540 5.117 0 40 JKAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Oc1ccc2ccccc2c1 1394018 KJIUVEWGIUNFGH-UHFFFAOYSA-N 485.483 5.660 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1ccc(O[C@@H](C)C(=O)OCC)cc1 1785554 ONEYHCBNTMQSLO-KRWDZBQOSA-N 481.570 5.483 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)cc3)c(OCC(=O)Nc3ccccc3OC)c(=O)c2c1 1987651 DUQGIQZHDZAMEW-UHFFFAOYSA-N 463.917 5.702 0 40 JKAB CCCCCn1c(O)c(C(=O)Nc2ccc(C(=O)OCCCC)cc2)c(=O)c2ccccc21 2059148 QBUKVLCIEDBSJO-UHFFFAOYSA-N 450.535 5.107 0 40 JKAB O=C1OC(c2ccccc2Br)=N/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 2069076 NTQMBXBXMTVIFJ-GZTJUZNOSA-N 462.221 6.072 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)cc1 2079538 MFTJQEXADOVWGL-INIZCTEOSA-N 466.331 5.438 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCCC4)c3ccccc3n2)cc1 2083836 IHSVLGVQSYIITO-UHFFFAOYSA-N 469.610 6.282 0 40 JKAB COc1ccc(-n2c(SCCOc3ccccc3Cl)nc3sc(C)c(C)c3c2=O)cc1 2143146 LLJWWGXRSNLDER-UHFFFAOYSA-N 473.019 5.897 0 40 JKAB CCCCCCSc1nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2s1 2178955 XGDWIHMYGBUJKC-UHFFFAOYSA-N 469.459 7.293 0 40 JKAB biogenic O=C(Nc1ccc(Br)cc1)c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12 2192873 IQAVGMMUNOGVGK-UHFFFAOYSA-N 469.342 6.078 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)cc4)n12)C[C@H](C(C)C)OC3 2246553 FFVYSQMPLIRZBX-OAHLLOKOSA-N 477.080 6.104 0 40 JKAB Cc1oc2cc(OC(=O)[C@@H](C)NC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc(Cl)cc1 2266300 NWJDGQOHMJOLCZ-MRXNPFEDSA-N 491.927 5.642 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)c(Cl)c1 2323929 LNSYAGXKNZDHNN-UHFFFAOYSA-N 491.772 7.625 0 40 JKAB CCCSc1nc(SCc2ccc(Cl)cc2Cl)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2335425 UFZIFRLANWQMBJ-QFIPXVFZSA-N 499.554 8.034 0 40 JKAB CSc1nc(NCCCN(C)C)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CC(C)(C)OC4 2375174 BQIRXKGUIAALFZ-UHFFFAOYSA-N 493.702 5.843 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Br)cc1)N(c1nccs1)C3=O 2416919 BZPLSSDBDHRLKG-KRWDZBQOSA-N 453.317 5.070 0 40 JKAB CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc(O)c3)sc2c1 2432633 SSRUCGNYPMXJKO-JOCHJYFZSA-N 498.516 5.035 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccc(Cl)c2)cc1 2435570 RISBDNYHTAXWRT-UHFFFAOYSA-N 478.961 5.356 0 40 JKAB CCc1cc([C@@H](c2ccc(Br)cc2)N2CCC(C)CC2)c(NC(=O)c2ccccc2)s1 2551874 VUUUDKHKXOWDDS-XMMPIXPASA-N 497.502 7.147 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1 2589386 KLLZJIYCJBMCOR-VMPITWQZSA-N 487.770 7.424 0 40 JKAB Cc1cc(C(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)c(C)n1CCc1ccccc1 2679300 COURUVMIDBUUJH-KRWDZBQOSA-N 475.683 6.452 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(F)cc3C)cc12 2685477 JJYJRNNCDPLCOK-UHFFFAOYSA-N 495.528 5.401 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)cc1 2713443 DDOJXZCOCWBYAM-UHFFFAOYSA-N 471.538 5.261 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2ccc(COc3ccc4c(c3)CCC4)o2)sc2c1CCCCC2 2744739 BYYFUOKCPYSRRE-UHFFFAOYSA-N 493.625 6.497 0 40 JKAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccccc1C(F)(F)F 3220934 OILAYRSJHIKYNB-UHFFFAOYSA-N 472.488 5.880 0 40 JKAB CCc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3cccc(Cl)c3)n2CC(C)C)cc1 3266761 ZMWVGTFZLGEHJX-QGZVFWFLSA-N 473.042 5.848 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccc1 3425120 HQZNAWAGFOXLHD-KRWDZBQOSA-N 471.384 6.282 0 40 JKAB CC(=O)c1cc2c(cc1NCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)OCO2 3445987 FESJWYUSPBNJBR-UHFFFAOYSA-N 454.935 5.473 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)oc(-c2ccccc2)c1-c1ccccc1 3771253 XSWJNGNXASYLNY-UHFFFAOYSA-N 455.466 5.771 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1 4123001 SZKQKSLNIZXIGL-UHFFFAOYSA-N 475.570 5.762 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4ccc(C(C)C)c(C)c4)nc3c2)cc1 6093472 FNCLAHFUYSVMRO-UHFFFAOYSA-N 465.575 5.383 0 40 JKAB COc1cc(Cl)c(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 8606741 RHUFWTKSCLMTER-UHFFFAOYSA-N 454.939 5.145 0 40 JKAB CCCCN(CCCC)C[C@@](C)(O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cc(C)cc12 8635266 BYMBCWWJULPKCW-MUUNZHRXSA-N 453.070 7.282 0 40 JKAB Cc1cccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccc(I)cc3c2=O)c1 8743615 AQJHSBQCLUCETJ-KPKJPENVSA-N 482.296 5.608 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)cc3C)CC2=O)cc1 8752331 BPECZARDOKGPEE-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB COc1ccccc1[C@@H]1CN2C(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789056 YXUBIQKBPPOZFA-JHOBJCJYSA-N 479.580 6.129 0 40 JKAB biogenic COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2cccc(CS(C)(=O)=O)c2)c1 8877948 KYJQVDSQUJEXCX-UHFFFAOYSA-N 479.476 5.303 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4cc(Br)cc(C)c4OC)ccc3o2)cc1OC 8903855 REWUPRGXUASLPO-UHFFFAOYSA-N 497.345 5.844 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3O)nc2c1 9064878 AFKJVSFCLMLSCT-UHFFFAOYSA-N 451.935 5.543 0 40 JKAB CC1CCN(c2ccc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)cc2)CC1 9209132 CNYPYNJZJSAZDB-UHFFFAOYSA-N 453.637 5.309 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3)oc2c1 9280203 BKRIWOXVRBOZRV-UKTHLTGXSA-N 489.358 8.022 0 40 JKAB O=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1C1CCCCC1)c1ccccc1 9390920 XTGMWZIKUOWZNQ-UHFFFAOYSA-N 492.689 5.591 0 40 JKAB Cc1ccc2c(CC(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)coc2c1C 9430912 JGWMQAJBFYILPL-UHFFFAOYSA-N 462.571 5.694 0 40 JKAB COc1ccccc1[C@@H]1c2c(C)nn(-c3ccccc3)c2Oc2ncn3nc(-c4ccccc4)nc3c21 9447512 SYYOFJSMBCCSFG-XMMPIXPASA-N 486.535 5.580 0 40 JKAB CCc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Cl)c(Cl)c1)N(c1cc(C)on1)C3=O 9488119 DUXQQVSVFXLVOK-FQEVSTJZSA-N 455.297 5.708 0 40 JKAB CCN(CC)C(=O)[C@H]1CCCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)C1 9531169 OFWIFLCWXDUZFF-NRFANRHFSA-N 471.580 5.311 0 40 JKAB CCOC(=O)c1c(C)n(C)c2ccc(OC[C@@H](O)Cn3c(Cc4ccccc4)nc4ccccc43)cc12 9546463 CLMCUAFGCANELJ-QFIPXVFZSA-N 497.595 5.044 0 40 JKAB CC(C)(C)OC(=O)N1[C@H](c2ccc(Cl)cc2)SC[C@H]1C(=O)N1CCN(c2ccccc2)CC1 9601589 PFGQMILFLVHJBD-GMAHTHKFSA-N 488.053 5.040 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 9602462 KJAFEXJRFDRSQN-QFBILLFUSA-N 464.566 5.416 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3ccc(Cl)cc3)c3cc(Br)ccc32)c1 9614483 AYEXJZLASXTDLJ-RUZDIDTESA-N 498.804 5.727 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)Nc1ccc(F)cc1Cl 9632834 ACEAZEGFRQJVEO-UHFFFAOYSA-N 454.335 6.128 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2cccc(OC)c2)cc1 9679402 IJIYQTBNUYBRDX-MHZLTWQESA-N 497.551 5.411 0 40 JKAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)C1=O 9798943 JRUUIWVEFDOMML-GDLZYMKVSA-N 487.575 5.107 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCc2[nH]c3ccccc3c2C1 9900643 BDMOGPFXZRNQMY-QFIPXVFZSA-N 458.389 5.204 0 40 JKAB Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)c3nc4ccccc4s3)nc12 10020778 WUAQOOALQVZSEO-UHFFFAOYSA-N 450.976 6.110 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2C)cc1 10112031 QQONAGHOLDYYBN-FQEVSTJZSA-N 464.631 5.893 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 10364166 VVLXDBDWWRCFIF-UHFFFAOYSA-N 490.968 5.624 0 40 JKAB O=C(CCC1CCCCC1)Nc1cc(-c2ccco2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1 12009078 YTWMTSVXEUNHRM-UHFFFAOYSA-N 457.534 5.182 0 40 JKAB Cc1oc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)N[C@@H](C)Cc1ccc2oc3ccccc3c2c1 12372383 QSUXDGKKSGXZLU-KSOWIWRCSA-N 467.609 7.316 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)c1 12476298 NJRVMKXGANUEBK-SANMLTNESA-N 480.605 5.662 0 40 JKAB Cc1cc(C)cc(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 12482793 VXKQFIFQCLAEJX-HHHXNRCGSA-N 478.633 6.270 0 40 JKAB CCc1ccccc1Nc1nc(N)nc(CS[C@H](C)C(=O)Nc2c(Cl)cccc2Cl)n1 12523478 CCSDDZGBJBZGIW-GFCCVEGCSA-N 477.421 5.327 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](NCc1cn2ccccc2n1)c1ccccc1 12530932 JNNDHJSAIMVDJX-OAQYLSRUSA-N 458.871 5.476 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CN1CCC(C)CC1 12558760 MEKMSRGOWGRJNW-UHFFFAOYSA-N 462.615 5.929 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)NCc1ccccc1 12620980 VPLOTTJUAQPUIN-SILNSSARSA-N 452.510 5.178 0 40 JKAB Cc1cc(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(C)n1C[C@H]1CCCO1 12634690 ZNPYAGLBXOKWLC-HSZRJFAPSA-N 472.610 6.581 0 40 JKAB CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 12653182 RQBNSDSKUAGBOI-WODPVNBQSA-N 460.743 6.741 0 40 JKAB biogenic CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC[C@H](CC(=O)O)c1ccccc1 12659302 BCWZCWMWSGDIOB-JBDZPSJYSA-N 499.692 5.794 0 40 JKAB biogenic O=C(Nc1ccccc1)C1CCN(C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1 12677430 WAWPVPRWPPXSNS-UHFFFAOYSA-N 456.571 5.092 0 40 JKAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)C1=O 12734038 URMXZDVFTLYMEE-LXFBAYGMSA-N 485.609 5.032 0 40 JKAB CC(C)(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)c(Cl)c1)CCC2 13039313 BLMXNQKJRNUUNM-GHRIWEEISA-N 497.422 6.490 0 40 JKAB Cc1nc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)c(Cl)cc1Cl 13128253 PFKRBXHLWPNDIH-UHFFFAOYSA-N 498.823 5.586 0 40 JKAB C[C@@H](Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N[C@@H]1CCCc2ccccc21 13134589 QWNDTOJCDULSPK-FOIQADDNSA-N 461.612 5.326 0 40 JKAB O=C1N[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)/C(=C/c2ccc(Cl)cc2)S1 13149299 AWNKPGLMWJXQTI-DROCLJBVSA-N 459.958 6.035 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F 13165139 QNTIMRVWJVCWJZ-UHFFFAOYSA-N 486.805 5.077 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4nc(C(C)(C)C)cs4)n12)CC[C@@H](C)C3 13499739 XFOWVWZMJKKMIX-LLVKDONJSA-N 486.692 5.257 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4)Nc1nc2ccccc2s1 13502574 MDXKGTXCJRBLKG-UHFFFAOYSA-N 492.655 5.436 0 40 JKAB Cc1nc(NCCNC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c2c(C)c(C)sc2n1 13510245 OTQRJUGBVORLKF-UHFFFAOYSA-N 476.631 5.167 0 40 JKAB COc1ccc(NC(=O)C(C)(C)Sc2ccc(NC(=O)Nc3ccccc3)cc2)cc1Cl 13579077 ADRMDOPXXVUYQY-UHFFFAOYSA-N 469.994 6.502 0 40 JKAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)c1ccccc1OCc1ccccc1 13684709 INILTUOSOLMWHL-UHFFFAOYSA-N 450.538 5.490 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)n1C 14247190 NITDYQHMIXMQNX-UHFFFAOYSA-N 497.024 5.023 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)cc3)nc2c1 14275490 FAUVFMHIVWOATJ-INIZCTEOSA-N 489.597 6.152 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)c2C(N)=O)C1 14279097 CRDFUOWYQATYNF-GFCCVEGCSA-N 491.440 6.817 0 40 JKAB COc1cccc(NC(=O)COc2ccc(C(=O)OCc3cc4ccc(C)cc4nc3Cl)cc2)c1 15275395 OCFQSMPTAOTAJR-UHFFFAOYSA-N 490.943 5.580 0 40 JKAB CCCCc1ccc(NC2=C[C@@H](c3ccc(OC)c(OC)c3)N(c3ccc(CCCC)cc3)C2=O)cc1 15305112 QGWOYLUXENZJHW-LJAQVGFWSA-N 498.667 7.473 0 40 JKAB COc1ccc(NC(=O)[C@@H](OC(=O)c2cc3ccccc3cc2O)c2ccccc2)cc1Cl 15911018 JLTZVNKSAIMKCS-DEOSSOPVSA-N 461.901 5.744 0 40 JKAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N23)cc1 16042354 QDXBALMFVQFFLF-UHSQPCAPSA-N 463.581 5.176 0 40 JKAB biogenic CC[C@H](Oc1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1 16044863 AZPMIKIYBGIXAM-VWLOTQADSA-N 494.613 5.450 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)o2)cc1Cl 16346667 MURVALWVZRFCHS-FYWRMAATSA-N 470.981 7.837 0 40 JKAB O=C(O)C12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4cc(Cl)cc(Cl)c4)c(Cl)c1=O)(C3)C2 16383391 YBGXURNZFKFAGA-RXLCVDQRSA-N 468.768 5.327 0 40 JKAB COCCN(CCOC)c1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1 16712873 IQIBZOOJICMNOC-UHFFFAOYSA-N 470.495 5.206 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(OCc3ccccc3)cc2)N1C[C@H]1CCCO1 16752418 KKZRHXVAVNOWMH-ATIYNZHBSA-N 467.521 5.096 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)c1ccccc1Br 16789503 WMOURDQENFXDOH-UHFFFAOYSA-N 485.794 5.720 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1[C@@H](CC(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)C2CC2)C1(C)C 16949585 HMMFZWDPYLSQKB-OXJJMITHSA-N 487.688 5.682 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1 17135966 GRZCFCFCAVDKSO-UHFFFAOYSA-N 457.534 5.594 0 40 JKAB O=C(Oc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1 18244602 CSIIJKOWRCATDR-BULFRSBZSA-N 494.374 6.286 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 19820467 HLTKOPOHYIPMBU-RPWUZVMVSA-N 473.960 5.048 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)Cc2ccc(Cl)cc2)c(C)c1 20013596 QQFZBSFVHSTQCJ-UHFFFAOYSA-N 492.975 5.373 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 20039475 IMJJJSLEMJZBOB-XMMPIXPASA-N 487.021 5.862 0 40 JKAB CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 20168158 BALQHTAUOZEFSF-LPWQTFTOSA-N 469.603 5.575 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)c4cc(Br)ccc4Cl)cc3n2)cc1 20610490 IHHGVOJTMUOYDF-UHFFFAOYSA-N 469.770 6.212 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 22528165 OIRKACYUUUWUHU-GOSISDBHSA-N 456.995 5.557 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(-c4nc5ncccc5o4)ccc3C)o2)cc1Cl 22706065 OBXCRBPYYBXLRS-ZRDIBKRKSA-N 469.928 7.072 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(CN2CCN(Cc3nc4ccccc4s3)CC2)cs1 22781050 XYOXLDXOGFQOGF-UHFFFAOYSA-N 498.077 5.409 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3cccc(F)c3)csc2C(=O)NCc2ccco2)cc1 23126958 JHCIUUXPTUWXFW-UHFFFAOYSA-N 484.574 5.211 0 40 JKAB Cc1cccc(NC(=O)Cc2ccc(NS(=O)(=O)c3c(Cl)cccc3Cl)cc2)c1C 24969701 XAEWGYKLWIQAKX-UHFFFAOYSA-N 463.386 5.592 0 40 JKAB Cc1ccc(-c2cn3c(C(=O)Nc4ccccc4Cl)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1 27299843 GEWPUQSZAOBBRL-UHFFFAOYSA-N 498.001 7.764 0 40 JKAB CC[n+]1c(/C=C/C2=C3C=C(c4ccccc4)OC(c4ccccc4)=C3CC2)sc2ccccc21 27988501 CVBNASJJGHIRJC-CZIZESTLSA-N 460.622 7.795 0 40 JKAB CC[C@H](C)NC[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 28297141 LRXGAQSCTJRCOM-SWLSCSKDSA-N 454.206 5.069 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)cc1 30943351 IQRHMAFXLAJRJE-GOSISDBHSA-N 463.405 5.801 0 40 JKAB CCCCOc1ccc([C@H]2NC(=S)N3[C@@H](c4ccc(OCCCC)cc4)NC(=S)N23)cc1 32077972 DVAKEUNMFHHFJZ-VXKWHMMOSA-N 470.664 5.037 0 40 JKAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)Nc1ccc(Br)cc1 32578490 TVNFIIVOXIVVOQ-UHFFFAOYSA-N 450.292 5.184 0 40 JKAB Cc1cc(C)c2[nH]c(CSc3nnc(COc4cc(C)c(Cl)c(C)c4)n3C)cc(=O)c2c1 33064381 HLFSOTDFPHQYAS-UHFFFAOYSA-N 469.010 5.415 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1Cl 33695246 VIFKMARAIYFMIB-UHFFFAOYSA-N 486.222 5.765 0 40 JKAB CCOC(=O)c1sc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)nc1C 34890340 XWRPAWLTYVMIQM-REMZFWLDSA-N 493.579 6.707 0 40 JKAB COc1ccc(-c2csc(-c3cc(NC(=O)c4ccc(C(F)(F)F)cc4)n(C)n3)n2)cc1OC 35683135 MHBUTOHIQFBLPQ-UHFFFAOYSA-N 488.491 5.499 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c(C)c1 44946568 ZJZCCEDYJQRXSL-SFHVURJKSA-N 456.995 5.273 0 40 JKAB CCOc1ccc(C(=O)CSc2ccc(-c3ccc(C4CCCCC4)cc3)nn2)cc1Cl 57486348 WICVFGBVWJPHOT-UHFFFAOYSA-N 467.034 7.218 0 40 JKAB Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)C(C)C)[C@@H](c4ccccc4C)C3)c(-c3ccccc3)c2c1 58161123 KBRBTRDCWIIMDP-AREMUKBSSA-N 463.581 6.146 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)cc1 59133020 KNBKSYUTNNHLHH-UHFFFAOYSA-N 458.967 5.245 0 40 JKAB Cc1ccc([C@H](C)NC(=O)Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)cc1 67207539 QAVVWPOWZDDMQR-INIZCTEOSA-N 465.351 5.153 0 40 JKAB CCCN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1C(=O)OCc1ccccc1 72214769 KHDSBQMMXZJRSA-JOCHJYFZSA-N 453.583 6.097 0 40 JKAB COc1ccc([C@@H]2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc1 79192970 WHEJRHZMODLJHN-HJKDDCFLSA-N 492.568 5.627 0 40 JKAB CC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc21 95115701 KRNQDZZSOWYPBM-LYZGTLIUSA-N 455.602 6.142 0 40 JKAB COc1cccc([C@H]2CC(c3c(-c4ccc(C)cc4)c4ccccc4[nH]c3=O)=NN2C(C)=O)c1 95946188 WBSHVHCJHWDIJC-RUZDIDTESA-N 451.526 5.210 0 40 JKAB COc1ccc([C@H]2C=C(c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccc(Cl)cc4)nn32)cc1 101002107 YHCMQZWKJYHKQC-BFFNPARHSA-N 483.959 5.648 0 40 JKAB Cc1ccc(C2=CSC3=NC4=C(C[C@@H](C)C/C4=C/c4ccccc4)[C@H](c4ccccc4)N23)cc1 101202148 ZVZGFNVIKJTSFU-QWVVCVCXSA-N 460.646 8.221 0 40 JKAB COc1cc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1 101473683 OQAZUAWJXPVZIN-QFIPXVFZSA-N 479.367 6.229 0 40 JKAB O=C(C1[C@H]2CCCC[C@H]12)N(CCN(C(=O)C1[C@H]2CCCC[C@@H]12)c1ccccc1)c1ccccc1 102436230 HBCYPGZSUKDUQV-GAKXKISESA-N 456.630 5.925 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)CSc3ncccn3)[C@H](c3cccs3)C2=C(O)C1 102702942 AMVJGMJYOMCXQI-HSZRJFAPSA-N 476.627 6.123 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)CC(C)C)[C@@H](c4cccnc4)C3=C(O)C2)cc1 103896762 IUAWZHWRSSCMOP-RCRUUEGKSA-N 481.596 6.686 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 138836108 KIJYMQJTSQGBFF-RDJZCZTQSA-N 477.775 5.546 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 222797241 UDDRSXSAJZHNGO-RUZDIDTESA-N 485.455 6.411 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 222827618 WFENXAOLGWMDKK-OAHLLOKOSA-N 485.452 5.698 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222900579 CXZLTWUQECOWLO-HNNXBMFYSA-N 485.452 5.698 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc2c(c1)CCCC2 223049059 SKWVBXSSDGQQCM-MHZLTWQESA-N 476.642 5.580 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223071671 OYCMTNZHABOASJ-RTWAWAEBSA-N 462.402 5.657 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2ccc(C(C)C)cc2)cc1 223163882 JOXLBXKOAVGBDG-QFIPXVFZSA-N 490.669 5.680 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1)c1ccc(C)c(C)c1 223183452 GVBWDAGMMBTBLU-AREMUKBSSA-N 478.658 5.768 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 223647093 XQTLXQYHNSARFI-AMGIVPHBSA-N 493.047 5.582 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 223707448 XIYQMGFODRIJPZ-FQRUVTKNSA-N 481.011 5.576 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223747020 OWUUFCJTTNEMOF-HSZRJFAPSA-N 454.614 5.685 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c1 223926297 FKNCZNAHYQNSLO-VSGBNLITSA-N 495.652 5.194 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 223984255 RLBMPVFBBRQEFT-RPBOFIJWSA-N 471.561 5.147 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223989331 VEUUDDRNQOCDFV-JWQCQUIFSA-N 472.545 5.616 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C 224088938 UHWIBRVXJOQVBO-GOSISDBHSA-N 491.495 5.323 0 40 JKAB COc1ccc(OC)c([C@@H](C)NC(=O)COc2ccc(C(C)(C)C)cc2Br)c1 224222621 FSLZMMRDDAZDRH-CQSZACIVSA-N 450.373 5.020 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224229631 XPUQVPGZGHDPER-AREMUKBSSA-N 464.650 5.538 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c1C 224384891 VUDRGBLPLAECEB-SFHVURJKSA-N 465.421 5.179 0 40 JKAB Cc1ccc2c(c1)O[C@@H](C(=O)Nc1ccc3c(c1)oc1ccccc13)CN2S(=O)(=O)c1ccccc1 224496207 XDQNCPKWBWIHIY-HHHXNRCGSA-N 498.560 5.489 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 224526178 GNYPNPKHCVFQJB-QFIPXVFZSA-N 497.850 5.892 0 40 JKAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1C 224634808 TXANZWIMFOKOTC-VSGBNLITSA-N 498.652 6.116 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc2ccccc12)[C@@H](C)C(=O)NC1CCCCC1 224696071 ZABYMWBZCIZLQQ-QFIPXVFZSA-N 458.602 5.393 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)c1 224830691 AZDUNOBSDNSFDN-PKTZIBPZSA-N 491.642 5.140 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)n1-c1cccnc1 224864865 FWSZFVHHXKACQD-DHIUTWEWSA-N 461.978 5.112 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 224973158 ITUFBAGOOUISQR-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1F 224985877 AIIXGXGMCXUDHV-AREMUKBSSA-N 492.566 5.043 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 225042178 ROLIVNVFMGENOZ-ZEQRLZLVSA-N 456.630 5.849 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 225062246 GMVNBNUZWQZOQI-RUZDIDTESA-N 499.438 5.537 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1C 225289174 RCTNREYCKVPCGP-HHHXNRCGSA-N 472.629 5.239 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225460910 JRWFLGHDTGZYEW-JTSKRJEESA-N 481.489 5.949 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 225556450 MRPFSRHHHCPEFC-DYESRHJHSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1 225668481 GRZRAEINHIYJKC-AOMKIAJQSA-N 481.420 5.103 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 225745351 GWPSKKKOJTVLKE-MUUNZHRXSA-N 486.656 5.601 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(OC)cc3)CCCCC2)ccc1OCC(C)C 225768225 ZCDJWABMHCNJMP-UHFFFAOYSA-N 453.579 5.747 0 40 JKAB COc1ccc(-c2noc(CNC(=S)Nc3ccc(CSc4ccccc4)cc3)n2)cc1 225823846 HEADYEPPKBCFGD-UHFFFAOYSA-N 462.600 5.524 0 40 JKAB COCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1C(F)(F)F 225955588 QXAXHLOXWGOXIC-UHFFFAOYSA-N 457.876 5.071 0 40 JKAB Fc1ccc(CCCNC(=S)Nc2nc(N3CCCCC3)cc(N3Cc4ccccc4C3)n2)cc1 225967943 TXMQJCWUKFJOKQ-UHFFFAOYSA-N 490.652 5.045 0 40 JKAB FC(F)(F)c1cc(N2CCCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225984097 WKWNOQBDMJJGAT-UHFFFAOYSA-N 477.600 5.674 0 40 JKAB CCCCCC(=O)N1CCC(COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)CC1 257264750 LVWXSHMBLNEHKI-UHFFFAOYSA-N 499.095 6.265 0 40 JKAB O=C(O)CN(Cc1ccccc1Cl)C(=O)CCn1c(C2CCCCC2)nc2ccccc21 257269322 MPMKCPZLUJEZSB-UHFFFAOYSA-N 453.970 5.241 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3ccc(Cc4ccccc4)nc3)o2)c1 257322880 WHUMSWZXXIURFD-MHZLTWQESA-N 467.569 5.627 0 40 JKAB O=C(c1cncc(Cc2cccc(F)c2)c1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257334286 YFGOPKFPYOAXHG-QFIPXVFZSA-N 473.523 5.549 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 408547524 ZFPUHCRQZSFUKZ-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB COc1cc(C(=O)Nc2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(C)cc1 408553319 NVNKLOGIBWLKMM-UHFFFAOYSA-N 454.364 6.214 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408553643 BDZYJCORCHJSIX-UHFFFAOYSA-N 465.764 6.285 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cccc1C(C)C)c1ccc(F)cc1 408586131 LIOONFHEDUVIEG-UHFFFAOYSA-N 484.593 5.409 0 40 JKAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1Cl 408640410 AXOKKBYQXIMOMK-HUUCEWRRSA-N 493.774 5.062 0 40 JKAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C 408677707 QWUBAIKNTQOUNK-UHFFFAOYSA-N 477.007 5.189 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408679071 IBZGOYOJNCWPEQ-QFIPXVFZSA-N 458.967 5.245 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 408695460 VNGJFCWCLJPFRA-JOCHJYFZSA-N 493.412 5.899 0 40 JKAB CCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 408720276 KRBUYGCJTKFHNQ-GYHMKYFYSA-N 473.998 5.200 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 408720441 PDRMWIKOLHOQCO-KJVQYFSDSA-N 497.594 6.555 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)c1 408748645 BNWXTVWQFQIPNR-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 408815595 XGSVPGMDWKTYAH-UHFFFAOYSA-N 458.047 6.712 0 40 JKAB C[C@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408924185 DFZLYJIPYLZJNQ-HNNXBMFYSA-N 480.533 5.626 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409057435 QAQCEJDFEOCSCF-JMIUGGIZSA-N 466.386 6.416 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)n(-c3ccccc3)c(=O)c2c1C 409114294 GUKPFKSDPHXQEL-UHFFFAOYSA-N 498.073 6.401 0 40 JKAB COCCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C1=O 409124683 KCMKFPFISSNNNB-FYJGNVAPSA-N 485.403 5.443 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 409141302 VACXOYUEYPWGRA-UHFFFAOYSA-N 472.994 5.053 0 40 JKAB Cc1cccc(COc2ccccc2C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1 409160376 HMHCVJQMMDRBHW-QHCPKHFHSA-N 451.975 6.034 0 40 JKAB CCCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C1=O 409231987 GOLCTRMZUJJGRY-FYJGNVAPSA-N 469.404 6.207 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)S(C)(=O)=O)cc1 409326925 OUCUXOFUVKEEQR-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB COc1ccccc1CN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1cccc(Cl)c1)O2 585267517 PATBMXCTGJIARY-MUUNZHRXSA-N 493.987 5.402 0 40 JKAB CCCOc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccccc3)on2)c1 606422245 FMJPJSUEWLTHMM-UHFFFAOYSA-N 478.552 5.913 0 40 JKAB Cc1ccc(-n2cc(CN3CCC4(CCCCc5ccccc5OCC(=O)N(C)C4)CC3)cn2)cc1 643561453 MOGVUONHNMBLOL-UHFFFAOYSA-N 486.660 5.027 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)CC(C)(C)C)CC2)C(=O)N1 643579479 BBCCVUMOZYWBGK-QHCPKHFHSA-N 456.671 5.368 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1ccc(C(F)(F)F)cc1 643584362 OEZMATQCESIOQD-NRFANRHFSA-N 476.539 5.507 0 40 JKAB CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2ccc(Cl)cc2)Cc2ccccc21 643589230 RVMUMUAEEOMUCW-UHFFFAOYSA-N 476.020 5.241 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1 631512 GZEPEHPBECTGJD-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)ccc4Cl)cc3n2)cc1 841468 MKHYAGYONOVEHT-UHFFFAOYSA-N 457.715 5.097 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1Br 907407 PBZFRUGFIAYFLQ-UHFFFAOYSA-N 485.329 5.477 0 40 JKAB Cc1ccccc1OCc1nnc(SCc2cc(=O)[nH]c3ccccc23)n1Cc1ccccc1 916329 NRSDULGHUGUFAX-UHFFFAOYSA-N 468.582 5.348 0 40 JKAB Cc1nc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)sc1C(=O)Nc1ccccc1 1378901 GYGHPAULYFSBFX-UHFFFAOYSA-N 473.583 5.665 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(Cl)cc4Cl)c3)nc2c1 1859556 SEYFNBAOSBSSCP-ZDUSSCGKSA-N 473.787 8.221 0 40 JKAB CCOc1cc(CNc2ccccc2C)cc(I)c1OCc1ccc(F)cc1 2093762 HFSSDUZFCQZUAN-UHFFFAOYSA-N 491.344 6.329 0 40 JKAB Cc1ccccc1COc1ccc2c(C)c(CCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)c(=O)oc2c1 2112309 IWVZTIPMCCRSSO-WVXBCFDCSA-N 489.612 5.075 0 40 JKAB biogenic COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)NC2CCCCC2)cc1OC 2121301 DVFQJBPQHMIAFN-UHFFFAOYSA-N 479.577 5.314 0 40 JKAB biogenic O=C(Nc1cccc(Cl)c1Cl)c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12 2192870 IMZZWUJHMJAUGN-UHFFFAOYSA-N 459.336 6.622 0 40 JKAB O=c1oc2c(Cl)cc(Cl)cc2cc1-c1nc(-c2ccc(Br)cc2)cs1 2196754 HMDCYAMNZNNAML-UHFFFAOYSA-N 453.144 6.653 0 40 JKAB Cc1nc2sc3c(SCC(=O)Nc4ccccc4)ncnc3c2c2c1COC(C)(C)C2 2251903 ICWPQMQIWDJOKQ-UHFFFAOYSA-N 450.589 5.130 0 40 JKAB COc1ccccc1[C@H]1c2c(oc3ccc(C)cc3c2=O)C(=O)N1c1nc2ccc(F)cc2s1 2325608 KVUVAWVIHJFEKQ-QFIPXVFZSA-N 472.497 5.609 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccc(C)cc1 2328534 BINGBWBRZWZYDX-UHFFFAOYSA-N 464.616 5.276 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2cccc(Cl)c2)cc1 2364711 XJKOPEZFCMMXNQ-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CCCSc1nc(SCC(=O)Nc2nccs2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2392194 QHKKVKRIYQSEOZ-FQEVSTJZSA-N 480.706 5.622 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2cccc(C)c2)cc1 2423306 JPDNXGZRMQYJIY-RPBOFIJWSA-N 468.582 5.499 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(C)cc2)cc1 2442520 DVKKMCCUSFOMQM-UHFFFAOYSA-N 492.626 5.136 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(OCc2ccccc2)cc1 2591052 MYSYEVBWSJZTLN-UHFFFAOYSA-N 454.492 6.527 0 40 JKAB O=C(COC(=O)/C=C/c1cccc(Br)c1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2612075 CKQPRTUENZGEDF-FMIVXFBMSA-N 498.760 5.529 0 40 JKAB CCOc1ccc(-c2nnc(SCc3ccc(C(C)(C)C)cc3)n2-c2ccccc2F)cc1 2649821 ABOCJNWQBYPTIK-UHFFFAOYSA-N 461.606 7.062 0 40 JKAB CC(C)(C)c1ccc(-c2nn(-c3ccccc3)c3c2[C@H](c2ccc(Cl)cc2)SCC(=O)N3)cc1 2654056 MCUXRJSSCHHJLB-SANMLTNESA-N 488.056 7.265 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2ccccc2)c1 2684585 JKWHHGCJOZWGNW-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(NCc3ccc(OC)cc3)c3ccccc3n2)cc1 2948805 WWIXGFKURBTXSD-UHFFFAOYSA-N 474.586 5.380 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1cccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)c1 3094695 LPEHNDNWPTVBGN-UHFFFAOYSA-N 496.522 7.990 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1ccccc1Sc1ncc(C(F)(F)F)cc1Cl 3128161 KRSBWYQEGIFTHR-UHFFFAOYSA-N 458.292 7.202 0 40 JKAB O=C(c1ccc(C(=O)n2c3ccccc3c3ccccc32)s1)n1c2ccccc2c2ccccc21 3179047 JTMJQSSHOMKHHQ-UHFFFAOYSA-N 470.553 7.341 0 40 JKAB CCN(Cc1ccccc1)C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3255886 GOVYGIGEZSLMKY-UHFFFAOYSA-N 457.452 5.050 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)N[C@@H](C)[C@@H](c3cccs3)N3CCCC3)cc12 3265071 QRDDWUOPKONADD-AOMKIAJQSA-N 485.078 6.066 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N1CCCc2ccccc21 3274191 KRHBHQWPUBQAGK-UHFFFAOYSA-N 481.672 5.272 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1 3339311 QSXPVDVQXXLBPD-UHFFFAOYSA-N 459.473 5.389 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccncc1 3491095 UIPDCZGUQNQFJQ-MRXNPFEDSA-N 483.519 5.776 0 40 JKAB CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)n1Cc1ccccc1)N(C)C 3552222 GLQYAJWGCYXPBL-MGPUTAFESA-N 492.476 5.765 0 40 JKAB O=C(Nc1ccccc1Cl)c1c(NC(=S)Nc2ccccc2)sc2c1CCCCC2 4064892 PAAHTVBXNMJWEO-UHFFFAOYSA-N 456.036 6.732 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)cc1Cl 4122084 OITKXSCZVLEXKQ-UHFFFAOYSA-N 495.879 5.923 0 40 JKAB CN1[C@H](CC(O)(c2ccccc2)c2ccccc2)CCC[C@@H]1CC(O)(c1ccccc1)c1ccccc1 5046306 PLTQDLKETZLMFE-MEKGRNQZSA-N 491.675 6.492 0 40 JKAB CC(C)(C)c1ccc(OC(=O)NCCCCCCNC(=O)Oc2ccc(C(C)(C)C)cc2)cc1 5328886 IURQIIJNUNEYBT-UHFFFAOYSA-N 468.638 6.719 0 40 JKAB CCOc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c(Br)cc1OC 8453025 OQVINGRFFXAIEO-UHFFFAOYSA-N 475.386 6.999 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1ccc(SCC(=O)Nc2ccc(F)cc2F)nn1 8589341 UFHCORTXBAURTM-UHFFFAOYSA-N 454.527 5.585 0 40 JKAB CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1 8606569 YEUKBJDOHYJVCT-MUUNZHRXSA-N 483.568 5.715 0 40 JKAB aggregator COc1ccccc1NC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3onc(C)c23)cc1 8762898 AERNHMFIMHZHPU-UHFFFAOYSA-N 492.535 6.020 0 40 JKAB CCCOc1cccc(C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)c1 8831838 UVOPSZNBRXQTKA-UHFFFAOYSA-N 457.382 7.311 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 8943149 AZFCWPVSGDTAPU-IBGZPJMESA-N 477.615 5.013 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3nnc([C@H](C)Oc4ccc(F)cc4)o3)n2)cc1 9049687 LXCRKMZKVKJELV-LSDHHAIUSA-N 498.605 6.154 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccccc1C(=O)Nc1ccccc1 9054464 CUSIKNCMPTWOHL-UHFFFAOYSA-N 475.599 5.325 0 40 JKAB Cc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccncc2)c(C)c1 9086610 PJLKEGMUDHUZII-UHFFFAOYSA-N 463.537 5.185 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nc(-c3ccccc3)c2C)cc1 9113023 CHDVSRKXCSHPDQ-UHFFFAOYSA-N 459.571 5.596 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)c(Cl)cc12 9129435 FSSZKGXNMCWIJA-HXUWFJFHSA-N 469.921 5.106 0 40 JKAB COc1ccc(C2=C/C(=C3/N=C(c4ccccc4)OC3=O)c3ccccc3O2)cc1Cn1ccnc1 9129666 MVQRFRAFDGNSCY-VYIQYICTSA-N 475.504 5.088 0 40 JKAB COc1cccc2sc(N(CCCN(C)C)C(=O)c3ccccc3Oc3ccccc3)nc12 9151905 RLFHCDGIXLWEOI-UHFFFAOYSA-N 461.587 5.696 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OCc3ccccc3)c2)no1 9187067 JQJRUEMLONYQLG-VWLOTQADSA-N 464.477 5.418 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3cc4ccccc4o3)n2-c2ccccc2)nc2ccccc12 9189749 LXPGFGLVSVBHQD-UHFFFAOYSA-N 451.511 5.209 0 40 JKAB CCN(CC)C(=O)[C@@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1C)c1ccccc1 9220328 IHZRMUPKFJPBAE-QHCPKHFHSA-N 457.603 5.340 0 40 JKAB CCCN(CCC)C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(OC)c(Cl)c1 9238755 RQNCLNOCOGHBNP-RTWAWAEBSA-N 486.041 5.015 0 40 JKAB O=C(c1cccc(C(F)(F)F)c1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 9242266 IXTXUGSJJBDHAC-UHFFFAOYSA-N 457.433 5.286 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1Cl 9344023 PVXPUTPTQARHOQ-UHFFFAOYSA-N 484.811 5.212 0 40 JKAB Cc1ccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccc(I)cc3c2=O)cc1 9359272 SKZRAEIXFFMLGM-AWNIVKPZSA-N 482.296 5.608 0 40 JKAB O=C(OCc1csc(-c2ccc(F)cc2)n1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9364218 DOYIXIMLBCGLDR-UHFFFAOYSA-N 471.513 5.064 0 40 JKAB CCOc1ccc(NC(=O)Nc2nc(-c3ccc(I)cc3)cs2)cc1 9368124 YEHMSSUCFUQELK-UHFFFAOYSA-N 465.316 5.457 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccccn2)n1-c1cccc(C(F)(F)F)c1 9382939 HGHYCUKUDPULBN-UHFFFAOYSA-N 499.543 5.398 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9436045 DUEZZZJFYICARB-UHFFFAOYSA-N 491.028 5.807 0 40 JKAB COc1ccc(OC)c([C@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9488125 SDMFLDTVPAIRIB-IBGZPJMESA-N 487.295 5.163 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9508370 KFUWLLAHURGIOB-UHFFFAOYSA-N 486.597 5.826 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)oc2ccccc12 9518368 DUIGHBBCZRICMI-XNTDXEJSSA-N 466.415 6.236 0 40 JKAB O=c1[nH]c(CSc2ccc3c(c2)OCCO3)nc2scc(-c3ccc(Br)cc3)c12 9544655 NBRPTVDQRTYBRI-UHFFFAOYSA-N 487.400 5.478 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3ccc4c(c3)OCO4)o2)nc2scc(-c3ccc(Cl)cc3)c12 9562172 KZHFYWXXTLFQRM-UHFFFAOYSA-N 496.957 5.376 0 40 JKAB CC[C@](C)(C(=O)NC1CCCC1)N(C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 9601413 IKLAUMUTXLEEPP-MUUNZHRXSA-N 458.687 5.606 0 40 JKAB Cc1ccccc1C(=O)Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccc(Br)cc12 9659840 CTVOYXCSFDRONS-UHFFFAOYSA-N 468.734 6.640 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc2c(c1)OCCCO2 9871736 YMWFCPMNGDNKSC-UHFFFAOYSA-N 470.554 5.098 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)Nc1cc(Cl)cc(Cl)c1 9885500 QCZMZSKMFYOSHM-MRXNPFEDSA-N 476.223 5.246 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3)nc2c1 9892068 UDWZUGPEZZHRNQ-UHFFFAOYSA-N 455.341 6.943 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(OCc3ccccc3)cc2)n2ncnc2N1 9934713 QYFYRLUSOUQCPH-XMMPIXPASA-N 471.948 5.438 0 40 JKAB COc1ccc(-n2c(SCC(=O)NCCc3cccs3)nnc2-c2ccccc2Cl)cc1 9952794 TYXBVAYXDZYRCZ-UHFFFAOYSA-N 485.034 5.109 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 10110518 OVZNDXPMEBCTBT-UHFFFAOYSA-N 471.022 5.429 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1)c1cccc(Cl)c1 10368617 GJGAAPQYRIGRJA-UHFFFAOYSA-N 464.974 5.712 0 40 JKAB Cc1ccc(C(=O)/N=c2\scc(-c3ccc(C)cc3)n2-c2ccc(Br)cc2)cc1 11565623 FUVBEXOILMDZSC-LCUIJRPUSA-N 463.400 6.326 0 40 JKAB CCOC(=O)c1sc(NC(=O)Cc2coc3ccc(C(C)C)cc23)c(C(=O)OCC)c1C 12062880 HISVSDVZXGUARS-UHFFFAOYSA-N 457.548 5.461 0 40 JKAB COc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(O)cc2)N(CCc2c[nH]c4ccc(OC)cc24)C3=O)cc1 12321913 POWNRSRUCVIXOB-MUUNZHRXSA-N 494.551 5.069 0 40 JKAB Clc1ccc(-c2csc(SCc3csc(C45CC6CC(CC(C6)C4)C5)n3)n2)cc1 12374731 HKEPCUHAAQFVGC-UHFFFAOYSA-N 459.105 7.680 0 40 JKAB O=C(Nc1nc(CC23CC4CC(CC(C4)C2)C3)cs1)c1cccc(S(=O)(=O)N2CCCCC2)c1 12564545 KLBHDRNLQUGYRA-UHFFFAOYSA-N 499.702 5.329 0 40 JKAB COc1cc2cc([C@H]3CC(c4ccccc4)=NN3C(=O)c3ccccc3F)c(Cl)nc2cc1OC 12569561 NWCSQIVEBFWUQZ-HSZRJFAPSA-N 489.934 6.036 0 40 JKAB CC(C)c1c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c(=O)n(-c2ccccc2)n1C 12584421 LWGVZPBRXWUXSR-UHFFFAOYSA-N 453.608 5.148 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCN2c3ccccc3Sc3ccccc32)c1 12588931 VUMILYMKMNGAFV-UHFFFAOYSA-N 481.643 5.349 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc2c(c1)CCCC2 12617537 LOJZLYLZVJPMON-MRXNPFEDSA-N 452.649 5.114 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCc3ccc(Cl)cc3Cl)[C@H]2c2cccs2)cc1 12631922 SGMZGBCNALNZFZ-GCJKJVERSA-N 460.382 6.201 0 40 JKAB COCCn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nc2sc(C)c(C)c2c1=O 12710839 URSDDRNQRGFOAL-UHFFFAOYSA-N 479.627 5.178 0 40 JKAB O=C(/C=C/c1cccc(Br)c1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 12803440 GGNJLEHMDGPTSG-DHZHZOJOSA-N 458.743 5.357 0 40 JKAB Cc1ccc(-c2nc(C(=O)N(Cc3ccccc3)Cc3nc4ccccc4c(=O)[nH]3)cs2)cc1 12804860 LDTUEUWPJQBMCC-UHFFFAOYSA-N 466.566 5.198 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(C)cc4)N3C2=O)cc1 12882081 YIZPIKVEZBOFDH-AZGAKELHSA-N 479.536 5.136 0 40 JKAB biogenic Cc1ccc(C)c(NC(=O)[C@H](Sc2nc(C(F)(F)F)nc3ccccc23)c2ccccc2)c1 12907535 HZCZNSFYJHWMFV-OAQYLSRUSA-N 467.516 6.738 0 40 JKAB Cc1nc(COc2cccc(C(=O)Nc3ccc(C)c(I)c3)c2)cs1 12996229 XITAUTNLMWGQQA-UHFFFAOYSA-N 464.328 5.196 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2nnc(-c3ccc(Cl)cc3)o2)C1=O 13117818 CXUCZSKCXIUFMJ-KRWDZBQOSA-N 462.358 5.357 0 40 JKAB COc1cc2c(cc1OC)CN(C(=O)CSc1ncnc3sc(-c4ccccc4)cc13)CC2 13126833 HGTLFLRWAOVETG-UHFFFAOYSA-N 477.611 5.053 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 13134120 VQCYGVDNSBIIEB-CYBMUJFWSA-N 459.358 5.953 0 40 JKAB NC(=O)N[C@H](CC(=O)OCc1csc(-c2ccccc2)n1)c1cccc(Oc2ccccc2)c1 13134687 PALZWIYTLJLSAC-HSZRJFAPSA-N 473.554 5.445 0 40 JKAB CCOc1ccc(-c2c(-c3csc(C)n3)c(C(F)(F)F)nn2-c2ccccc2C)c(O)c1 13137992 KYXSTUASEKTKAG-UHFFFAOYSA-N 459.493 6.403 0 40 JKAB COc1ccc2c(COC(=O)COc3c(Cl)cc(Cl)c4ccc(C)nc34)cc(=O)oc2c1 13148764 PPYUTLUJKMKEPB-UHFFFAOYSA-N 474.296 5.087 0 40 JKAB CN(Cc1ccco1)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1 13164538 SVRSGZXTNJYZJU-UHFFFAOYSA-N 464.591 5.228 0 40 JKAB CCOC(=O)C(C)(C)[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](OCc5ccccc5)[C@@]4(C)CC[C@H]32)C1 13408561 VNGJFXUXGJXUPC-CDQJBBGFSA-N 496.732 6.935 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499569 UJYDBCVPDSTOPS-AREMUKBSSA-N 476.669 5.923 0 40 JKAB CCCCCSc1nc2ccccc2n1Cc1nnc(-c2ccccc2Br)o1 13527729 OIGCKDVNMXPEAY-UHFFFAOYSA-N 457.397 6.179 0 40 JKAB Cc1sc(NC(=O)CN2CCCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1cccc(F)c1 13564985 XVZDWSZDEIBISV-UHFFFAOYSA-N 492.620 5.275 0 40 JKAB CCOc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)cc1 13575578 FISJZUOPSMYGKF-UHFFFAOYSA-N 480.564 5.232 0 40 JKAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCCC(C)C)cc1 13595433 IFJDEPCIAHBUFK-AREMUKBSSA-N 488.588 5.155 0 40 JKAB COC(=O)C1=NN(c2ccc(C)cc2)[C@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 13658325 APJXEWRBXNEHCU-AREMUKBSSA-N 489.000 5.823 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13677578 SOEVECYKQZLVDD-UHFFFAOYSA-N 483.461 5.606 0 40 JKAB CC[C@@H](C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 13936376 HTHIRZBWHDUTRS-QGZVFWFLSA-N 469.632 5.818 0 40 JKAB C[C@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3CCc3ccccc3)cc21 14141906 BFQNMLXLGMQRBY-QGZVFWFLSA-N 488.638 5.204 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nnc(-c2cccs2)n1Cc1ccccc1 14682246 OIPNHZDHRCMVSB-OAHLLOKOSA-N 485.034 5.836 0 40 JKAB CCOC(=O)c1ccc(NC(=S)N2CCC(Nc3cccc(C(F)(F)F)c3)CC2)cc1 15024119 QBMBRSFLCARSOE-UHFFFAOYSA-N 451.514 5.155 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O 15882837 ZPMBSPJEIDZQTR-UHFFFAOYSA-N 456.342 5.066 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1sc2ccccc2c1Cl 16545088 GAUGVSOTYZTUAY-UHFFFAOYSA-N 454.938 7.768 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)c3)nc2c1 16611091 UOFKTWWIDBJXPP-HNNXBMFYSA-N 494.016 6.797 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)c1 16693184 JQBFQAYGQLRYGT-UHFFFAOYSA-N 478.957 5.639 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nccs2)ccc1OCCC(C)C 16741996 KNWJZLYWIRGJBY-JOCHJYFZSA-N 494.544 5.572 0 40 JKAB CCOC(=O)c1ccc(NC(=O)[C@@H](Sc2nc3cc(OC)ccc3[nH]2)c2ccccc2)cc1 19926672 OSOQNKRIEMDCLK-QFIPXVFZSA-N 461.543 5.220 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CN(c3ccccc3Cl)S(C)(=O)=O)c2)cc1 20043128 LFSGTTITZVERCP-UHFFFAOYSA-N 499.032 5.273 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20046689 DFQMAPQHEFITTM-KRWDZBQOSA-N 477.413 5.375 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)N(C)Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 20108272 KLZSTRVBNMIYHB-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3c(oc4ccccc43)c2=O)c1 20380226 JOLDSQHNELMLGP-UHFFFAOYSA-N 469.566 5.788 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(-c3ccc(F)cc3)o2)CC1 20412570 ULXCPAFWIHDLKX-ACCUITESSA-N 495.982 5.696 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NC4CCCCC4)cc3c2)cc1C 20447960 CIHWUDCMISFFQW-UHFFFAOYSA-N 472.632 5.106 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20493495 KOZOTQRCIRLKEY-UHFFFAOYSA-N 485.480 6.160 0 40 JKAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)ccc21 20765872 ZOOOOJBVDLBYSE-UHFFFAOYSA-N 482.605 5.348 0 40 JKAB Fc1ccccc1COc1ccc(Br)cc1CNn1c(-c2ccncc2)n[nH]c1=S 22110886 NVDCTNMTPYUMTG-UHFFFAOYSA-N 486.370 5.227 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C)cc2)cc1 22278606 SDLGYHVNVKJJKF-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB C[C@@H]1CCCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Oc3ccccc3)cc2)C1 22312650 STEHGXLUVMXIGV-HXUWFJFHSA-N 485.609 5.529 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccc(C(C)C)cc2)cc1 22319616 VSNXPRCUPBBIJE-MHZLTWQESA-N 476.642 5.508 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 22514180 SBVKDQVDNDNEPM-AREMUKBSSA-N 494.657 5.938 0 40 JKAB CCN(CC)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c(C)c1 22536799 RMPUTKFFUZVZCC-UHFFFAOYSA-N 454.821 5.384 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1 22755304 CEWFUWPJAHOWHK-UHFFFAOYSA-N 495.608 5.798 0 40 JKAB CCN1CCc2c(sc(NC(=O)CSc3ccccc3)c2-c2nc3ccccc3s2)C1 22808274 AJEALESECHCASQ-UHFFFAOYSA-N 465.669 6.134 0 40 JKAB Cc1cc(SCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nc(C)n1 24568927 GRUPDYGUQXUFON-UHFFFAOYSA-N 460.481 5.095 0 40 JKAB Cc1cc(NC(=O)c2ccc(Cl)cc2)c(C(C)C)c(S(=O)(=O)c2ccc(Cl)cc2)c1O 26786965 DIGMGJWUWNIPFO-UHFFFAOYSA-N 478.397 6.216 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C(c3cccc(Br)c3)C[C@]2(O)C(F)(F)F)c1 27570419 VJQALXWPUBGGGR-NRFANRHFSA-N 499.327 5.147 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1 27745774 WRFRAHPAOREBKK-AWEZNQCLSA-N 467.201 5.130 0 40 JKAB C[C@@H](NC[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21)c1ccccc1 28296583 CXYFXSXIQABKFG-RNAHPLFWSA-N 496.654 7.840 0 40 JKAB COc1cccc(OCCOc2c(Br)cc(/C=C3\SC(=S)N=C3O)cc2OC)c1 32109549 AJZRQLLRMCOYQC-YVLHZVERSA-N 496.404 5.253 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccco1)NCc1ccccc1Cl 32741819 HZQRXURGPHBDGR-UHFFFAOYSA-N 477.977 5.130 0 40 JKAB O=C(Nc1ccccc1)C1CCN(C(=O)Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)CC1 32900103 HBPVOJQLZWQQJV-UHFFFAOYSA-N 473.520 5.249 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cn3cnc(-c4nc(-c5ccc(Cl)cc5)no4)c3)cc2)cc1 33254900 LDVNMYIENYHKFJ-UHFFFAOYSA-N 485.931 5.563 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c1cc(Cl)c(Cl)cc1Cl 33658080 XAWKBQLGJKRNIC-UHFFFAOYSA-N 457.766 5.205 0 40 JKAB c1ccc(-c2ccc(C3=NN4[C@@H](C3)c3ccccc3O[C@@H]4c3ccc(-c4ccccc4)cc3)cc2)cc1 33748979 RWUACTIYHFIEGV-UZNNEEJFSA-N 478.595 8.263 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2ccc(C)cc2C)c1 34690389 JLMLIVSCOWYKBQ-XMMPIXPASA-N 477.586 5.089 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cc4ccccc4cc3OC)n2)cc1Br 34967020 VWQXPJCFLWRMOQ-UHFFFAOYSA-N 469.360 5.995 0 40 JKAB Cc1c(Cl)cccc1NC(=O)Cn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O 36685835 SCZQJPBUJLKRQU-UHFFFAOYSA-N 494.020 5.111 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 38754551 DQKLUUWGVHXPOF-LITSAYRRSA-N 488.653 5.987 0 40 JKAB CCC(=O)N1c2ccccc2[C@@H](N(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc2)C[C@H]1C 54313844 NTOKLNOFSANHCR-GIGWZHCTSA-N 496.655 5.118 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)Nc1cccc(Cl)c1 57426104 XEKCDWTWPKMXQT-UHFFFAOYSA-N 459.955 5.030 0 40 JKAB O=C(c1ccc2oc(-c3cc(Cl)c(Br)c(Cl)c3)nc2c1)N1CCOCC1 59843017 ZOVHHARKCVVKRH-UHFFFAOYSA-N 456.123 5.037 0 40 JKAB Cc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)c1C 64985531 TWGNREFGVAPASU-VWLOTQADSA-N 478.614 5.196 0 40 JKAB CC(C)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)cc1 67295237 KNVWISWMROEIJQ-DAFNUICNSA-N 468.376 6.260 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(N(C(=O)OC(C)(C)C)C3CCC3)nc2)cc1 72215451 MWJJDRHMLFWZIL-JOCHJYFZSA-N 471.623 5.210 0 40 JKAB Cc1ccc2[nH]c3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)ncnc3c2c1 72331956 FDQQZRHNLSGTKX-UHFFFAOYSA-N 450.873 5.823 0 40 JKAB c1ccc([C@@H](c2cccc3c2-c2ccccc2C3)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 90751332 OKPMFVSHXLHSSR-LHEWISCISA-N 498.669 9.424 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 95869696 ANAJYEZUWQRKRT-RWFZIKKDSA-N 456.799 9.459 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102186308 MCZXUAIINVHIDE-RCRDTURJSA-N 454.448 6.000 0 40 JKAB CCCC[C@@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)[C@@H]2ON1c1ccccc1 102729712 VEZFHJVGNZZXTO-SXPGVMETSA-N 450.579 5.370 0 40 JKAB CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)c1ccccc1 103140543 FAGHNCKWNYVEHX-ZPHPHTNESA-N 452.510 5.525 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C(=O)N1Cc1ccccc1Cl 106682998 UWBREPPNGCPXLW-XYGWBWBKSA-N 488.996 6.610 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1 106724609 XDYYIXCJONWFMH-UCQKPKSFSA-N 494.410 6.573 0 40 JKAB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)O)C2=O)cc1OCC 110708730 FCRSZSWBAMRKOA-FUBYIGQNSA-N 479.664 5.887 0 40 JKAB C[C@@H](CC[C@@](C)(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118917993 YTYFNWLHEUUCIW-BWKDSMJJSA-N 450.707 7.250 0 40 JKAB CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918208 ZMZSWQGXOQDHQU-BNVPGGGZSA-N 469.710 6.188 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1 205637338 CJCMYYYFAYLOLH-FYJGNVAPSA-N 468.734 6.026 0 40 JKAB CC[C@H](Sc1nc2ccsc2c(=O)n1Cc1ccc(C)cc1)C(=O)Nc1ccccc1OC 206594529 XIQVVDRQZWBZAN-NRFANRHFSA-N 479.627 5.333 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1OCC 214360570 NBYHEMOHYCDZAY-WOJGMQOQSA-N 480.355 5.622 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 222867300 IGVBEQKPGKPCAU-HNNXBMFYSA-N 468.997 5.183 0 40 JKAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc2c(c1)CCCC2 223124117 VDJDHCGZNVVBDU-ILBGXUMGSA-N 489.081 5.028 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 223145436 LVVFEJBUKIAMEV-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1 223203810 DJTFYGNBFPONQU-JKSUJKDBSA-N 497.886 5.527 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)c(Br)c1 223245130 UYGPESWMJXWBDM-DHIUTWEWSA-N 499.478 5.337 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223316446 UPQXOTUIQJSXDU-NRFANRHFSA-N 465.421 5.223 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 223818443 CZZGMSFOGCFJSA-JOCHJYFZSA-N 481.489 6.118 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 223818581 SRTGYQTVEFLGGU-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)c1 223918858 OZJLZDZUIRDVSD-FTJBHMTQSA-N 498.608 5.371 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1ccc(N2Cc3ccccc3C2)nc1 223989297 HTTOXQKTNVSCPI-UHFFFAOYSA-N 463.050 6.054 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1cccc(Cl)c1Cl 224071365 GNVJWFRZAFMVMF-UHFFFAOYSA-N 495.403 5.071 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 224078599 WKKPFLBNUPDPKP-OAQYLSRUSA-N 460.593 5.680 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1C 224260172 DMAYRDNFUUBLPY-RPBOFIJWSA-N 481.650 6.276 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1 224327083 HYESFVNVHYEVLT-XZOQPEGZSA-N 459.644 5.685 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(C(C)C)cc1 224386243 CUWQIJRBDFSHRE-RRPNLBNLSA-N 496.636 5.959 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccc(Cl)c(C)c1 224546555 YFVFJNXLXJTHTF-UHFFFAOYSA-N 478.032 6.721 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224605490 HBTZNLXLMBHDQD-DEOSSOPVSA-N 473.082 5.731 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2C)cc1 224665204 PLSNWFDNBCRBRK-IZZNHLLZSA-N 454.599 6.006 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Cl)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224833227 CPTFAKYRMBXWPN-UHFFFAOYSA-N 493.412 5.465 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224843386 WHHYUOYXQQQZTA-NDEPHWFRSA-N 484.640 5.381 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)c1 224847255 IXQPUDOOAAFEOD-LOSJGSFVSA-N 474.561 5.206 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 224876700 KMDOELOAMCVSQT-INIZCTEOSA-N 465.396 5.541 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224893544 LCXAWJLUGVGEOL-LJQANCHMSA-N 491.459 5.855 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1 225038418 LPBLCTWJMRNTPK-KAYWLYCHSA-N 483.641 5.356 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)ccc1NC(=O)C(C)(C)C 225098845 DUVIFMUBJGRQGF-ZEQRLZLVSA-N 491.661 5.207 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 225280709 LEZRARYGKRKWTM-MUUNZHRXSA-N 472.629 5.239 0 40 JKAB S=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccc(CSc2ccccc2)cc1 225364687 BHCZLJCOAQRYPE-UHFFFAOYSA-N 493.550 7.506 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 225451657 XIKBPCJDPWIYSE-NDEPHWFRSA-N 491.075 6.137 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 225461339 FJJGWZXREPGTMH-MHZLTWQESA-N 477.048 5.747 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 225467955 YICFOPQFKUTSDB-UHFFFAOYSA-N 466.628 5.018 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 225553239 GXYAPUYDEXXIKN-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 225615458 KUKARKVLJABKNX-WMZHIEFXSA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225633583 GBXBWOXSXRWWLT-RBISFHTESA-N 491.075 6.584 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C(C)C 225710096 MEJZZKDODHUJHB-IBGZPJMESA-N 489.454 5.141 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225758897 BJSMFWSJNVHYMB-NDEPHWFRSA-N 491.075 5.993 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C(=O)OC 225779792 GRIRZHNMSQKPOJ-UHFFFAOYSA-N 480.388 5.646 0 40 JKAB CN(c1ccc2sc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2c1)S(C)(=O)=O 225852107 RFWWWNBSONRATH-UHFFFAOYSA-N 464.612 5.140 0 40 JKAB CCN(c1ccc2sc(C(=O)N(C)c3ccc(C)c(C)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 225853430 CNRKFVUMADPEMH-UHFFFAOYSA-N 492.666 6.318 0 40 JKAB CC1CCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCCCc3ccccc3)n2)CC1 225965352 YNDHUBWAXXKVJS-UHFFFAOYSA-N 486.689 5.152 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225970519 WQLMGUUMBJFTAV-VXKWHMMOSA-N 492.737 5.358 0 40 JKAB C[C@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225972386 GKTZJVSEYPSUSF-KRWDZBQOSA-N 477.600 5.530 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 226088528 HMVMVLKGNUQPLQ-MRXNPFEDSA-N 499.858 5.013 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1c(C)cc(N)cc1Br 226763134 SFBSDUGZMVFCDL-UHFFFAOYSA-N 492.993 5.126 0 40 JKAB CC(=O)O[C@@H](C)[C@@]1(OC(C)=O)CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 253614967 NNYJGPIGVZVGNC-QICHKDHESA-N 462.627 5.214 0 40 JKAB biogenic,in-vitro Cc1noc(C)c1COc1cccc(C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)c1 257259100 KWVGGQQKEIHQPF-JOCHJYFZSA-N 455.558 5.514 0 40 JKAB Cc1cc(OC[C@]2(CC(N)=O)CCCN(C(=O)C3(c4cccc(F)c4)CCCC3)C2)ccc1Cl 257266068 MBKVNYVLCQLYKB-SANMLTNESA-N 487.015 5.163 0 40 JKAB O=C1O[C@]2(CCCN(Cc3cccc(OCc4ccccn4)c3)CC2)CN1c1ccc(F)cc1 257300135 RTAQOIXQZIBXKN-MHZLTWQESA-N 461.537 5.181 0 40 JKAB CN1C(=O)C2(CCN(C(=O)c3ccccc3Nc3ccccc3)CC2)C[C@H]1Cc1cccc(F)c1 257338499 YXRZUSCIDNOTMH-XMMPIXPASA-N 471.576 5.265 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H]3C[C@@H]3O[C@]4(CC[C@H](C)CO4)[C@H](C)[C@@H]32)C1 257347591 LVRAKYNQYKVPIK-LVEZKEIDSA-N 458.683 6.365 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccc(C)cc2C)cc1 408574681 CZMGWXBSEPTIKL-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408616827 BFVVAYCRLBXTEZ-MRXNPFEDSA-N 462.493 5.306 0 40 JKAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccc(-c2ccccc2)cc1 408668687 DTCCGTIPQSMIIZ-QYVRTBTHSA-N 484.555 5.184 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408683525 LNABEQOPBDJWFW-ZNZDAUKMSA-N 479.791 5.625 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(F)cc2)cc1C 408695638 RTJIZRCBNVELFP-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Br)cc2C(C)C)nc1-c1ccccc1 408696862 FJHAPZJIZYYICY-UHFFFAOYSA-N 475.390 6.381 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3CC)C(=O)[C@@H]12 408720384 MKWLVKJTBORMMD-ZLROPWDRSA-N 489.615 6.355 0 40 JKAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1 408751171 XIVCBEMVCDDETB-HUUCEWRRSA-N 477.438 6.575 0 40 JKAB C[C@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408923425 COPJEZDNLTWCQA-INIZCTEOSA-N 494.560 5.767 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)Cc2c(F)cccc2Cl)cc1 409004073 AHBGIXWJFXLRDB-UHFFFAOYSA-N 495.403 5.579 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1O[C@H](C)CC 409063951 ASYBADRGFILGBF-HIPSJFSSSA-N 491.357 5.257 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1OCc1ccc(Cl)cc1 409122096 XHDCYFCBGSMZOE-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409135258 XVAFGBJQXSAOML-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1 409182352 KQNKJOQALPXMMV-IQYBJFGMSA-N 468.666 6.814 0 40 JKAB O=C(CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 409184684 ZNNDJXMGRLLCDA-DEOSSOPVSA-N 490.770 6.533 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1ccccc1Cl 409226387 VPBNHGXDBADGLV-ZVHZXABRSA-N 493.968 5.847 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O)Nc1ccccc1Cl 409238213 MCIJZEIOIYPZLE-YBFXNURJSA-N 473.337 5.928 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccccc1 409240270 GEGLYTXYXXKZEY-OEAKJJBVSA-N 476.960 5.719 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1C 409265553 VOEJKEAXGXUQMZ-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC(C)CCNC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409314028 DRPVXIVAYCHNNF-UHFFFAOYSA-N 477.841 5.000 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C2=O)c(C)c1 409374276 LABHJOHQCGPOKR-MTJSOVHGSA-N 464.518 5.686 0 40 JKAB CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409385418 LKFZJHNVVCRZCH-UHFFFAOYSA-N 455.342 5.054 0 40 JKAB FC(F)(F)c1nc(-c2cc(C3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccn2)no1 585267010 IDRLIVWCSJCYTJ-UHFFFAOYSA-N 459.859 5.736 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCCn4cc(C)cn4)cc3)C2)c1 585271596 AWOFVBDQEUUVSY-HHHXNRCGSA-N 484.040 5.028 0 40 JKAB CCc1nccn1CCCOc1cccc(CN2CCC(O)(COc3cc(C)ccc3Cl)CC2)c1 585272161 QFOIHHNAHUYINM-UHFFFAOYSA-N 498.067 5.282 0 40 JKAB CCc1ccc2c(c1)Cc1cccc(c1)CN(Cc1cc(C(C)C)ccc1OC)CCOCCO2 643563512 AFTVJTLHDKVGOJ-UHFFFAOYSA-N 473.657 6.383 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)Cc1ccc2c(c1)OCO2 1615104728 IIQJZUPMBOZPKR-DEOSSOPVSA-N 472.585 5.406 0 40 JKAB CC(C)Oc1ccccc1CN1CCC(N2C(=O)NCCCc3ccccc3[C@@H]2c2ccccc2)CC1 2037978472 YENQELDCODFVSW-HKBQPEDESA-N 497.683 6.186 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1cc2cccc(OC)c2o1 687535 VMMJLDJGGMNOTG-UHFFFAOYSA-N 450.564 5.574 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(NC(=O)c3ccccc3)c2)cc1Br 830121 NXFHRFCQPBYMNM-UHFFFAOYSA-N 473.754 6.006 0 40 JKAB COc1ccc(CN(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c2ccc(F)cc2)cc1 929417 IEJTURIYZZEQKG-UHFFFAOYSA-N 467.497 5.349 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2 1333815 HWTALXAEMPOSIA-SANMLTNESA-N 476.598 5.161 0 40 JKAB Cc1cccc(CCN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)Nc2ccc(F)cc2)c1 1371309 PDEMTVJMUNLVOY-UHFFFAOYSA-N 457.549 5.869 0 40 JKAB C1=NC(c2ccccc2)=CN(C2CCCCCCC2)[C@]1(c1ccccc1)C1CCCCCCC1 1731073 CZMDNJULRJCFNG-YTTGMZPUSA-N 454.702 8.740 0 40 JKAB Cc1cccc(NC(=O)[C@H](C)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)c1C 1791567 QWBCKXYOAWRTRB-INIZCTEOSA-N 457.357 6.269 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)cc2)cc1 1953869 OZNOJOBGUVUFHE-UHFFFAOYSA-N 465.981 5.626 0 40 JKAB Cc1c(C)c2ccc(O[C@H](C)C(=O)N3CC[C@]4(O)CCCC[C@@H]4[C@H]3c3ccccc3)c(C)c2oc1=O 2110692 ZPVWEGDUMYPORE-FCFYOGKTSA-N 489.612 5.380 0 40 JKAB biogenic O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(OCc3ccc(Br)cc3)cc2o1 2118855 MZCWTRNMBKWKSI-UHFFFAOYSA-N 475.294 5.908 0 40 JKAB biogenic CCOc1cc(CNc2ccc(-c3nc4ccccc4o3)cc2)ccc1OCc1ccc(Cl)cc1 2138413 JXMCKCFJJWLZIL-UHFFFAOYSA-N 484.983 7.738 0 40 JKAB CC(C)Oc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2203692 CJAHBUDQDOIRIV-HSZRJFAPSA-N 486.524 6.079 0 40 JKAB Clc1cccc(Cl)c1CSc1ncnc2c1cnn2-c1ccc(Br)cc1 2224204 SKZWHLRGTOKANT-UHFFFAOYSA-N 466.191 6.177 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(F)cc4)Oc4ccccc43)[C@H](c3ccc(C)cc3)N2N1 2254923 ZFFREYFSEAERPK-ZEQRLZLVSA-N 456.546 5.629 0 40 JKAB CSC1=NC2=NC3=C([C@@H](c4ccccc4Cl)Oc4ccccc43)[C@@H](c3ccc(C)cc3)N2N1 2257853 ICUMCMQADBTJIS-DNQXCXABSA-N 473.001 6.143 0 40 JKAB CCCSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC3(CC)CC 2349013 ICVHZAQDPVAPKA-UHFFFAOYSA-N 458.631 5.722 0 40 JKAB CCN(CC)C(=O)COc1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1 2366226 LJCFRIAIUDQXLH-UHFFFAOYSA-N 460.965 5.941 0 40 JKAB O=c1c2c3c(sc2nc(SCc2cccc(Br)c2)n1Cc1ccco1)CCCC3 2369449 LCKSZKWGCLYYMB-UHFFFAOYSA-N 487.444 6.033 0 40 JKAB Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(C(C)(C)C)cc1 2453593 MSSZOZHRCFENKG-UHFFFAOYSA-N 459.413 5.273 0 40 JKAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc1 2481129 FMRPLVHUDHPDRX-UHFFFAOYSA-N 488.660 5.277 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccccc1C(F)(F)F 2635818 PMRHEUGXPSCCCE-UHFFFAOYSA-N 473.451 5.274 0 40 JKAB CCOc1ccccc1[C@H]1C2=C(Nc3ncnn31)c1ccccc1O[C@@H]2c1ccc(OC)c(OC)c1 2707395 ZKPNWQMZBDKPOL-RRPNLBNLSA-N 482.540 5.254 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c([nH]c4ccccc43)c2=O)cc1 2720816 ZKJHLBABWCKKBM-UHFFFAOYSA-N 488.544 5.136 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)Nc1ccccc1 2720916 KMWWSAXLLZQRJL-UHFFFAOYSA-N 460.946 5.251 0 40 JKAB CCOC(=O)C(=O)COc1cc2oc(C)c(Oc3ccc(C(C)C)cc3)c(=O)c2cc1CC 3275572 NVTAKKLFOLFUQI-UHFFFAOYSA-N 452.503 5.091 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc(Cl)c1Cl)N1C(=N2)C(O)=Nc2ccccc21 3289955 MMCWCLHQBHEWKZ-QFIPXVFZSA-N 474.351 6.729 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)Nc1ccc(OC(F)F)cc1 3316601 SZKPCIWAKYBWTH-UHFFFAOYSA-N 484.503 5.465 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(Cc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)CC1 3351006 UNIXHSSDWQEZSE-UHFFFAOYSA-N 485.440 5.589 0 40 JKAB O=C(Nc1ccc(CN2CCCCC2)cc1)c1cc(I)ccc1Cl 3363419 SLEONJGFPMNTAH-UHFFFAOYSA-N 454.739 5.183 0 40 JKAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(=O)c1ccc(F)c(F)c1 3365894 USZKITDNMGXENH-CQSZACIVSA-N 470.928 5.740 0 40 JKAB COC(=O)c1c(C(C)(C)C)oc2c1cc(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc12 3368404 SJWILKJEHHFZEH-UHFFFAOYSA-N 493.625 6.768 0 40 JKAB CCOc1ncccc1C(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 3423235 LISOWJPMPMIKLY-KRWDZBQOSA-N 488.407 5.192 0 40 JKAB C[C@H](Sc1nnc(C2CCCCC2)n1N)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3460045 LXRBDGFVTSKRBS-NSHDSACASA-N 497.477 5.589 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc(=O)sc3c2)cc1 3653775 OHJFNPUGDRKXJP-UHFFFAOYSA-N 453.541 5.014 0 40 JKAB Cc1cc(N2CCN(c3nc(N4CCc5ccccc5C4)nc4ccccc34)CC2)c2ccccc2n1 3672765 NFPCNJCGNALBBA-UHFFFAOYSA-N 486.623 5.376 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 4089915 MTYFBFGNKBHERS-UHFFFAOYSA-N 465.553 5.063 0 40 JKAB CCOC(=O)C(C(=O)OCC)=C(Nc1ccccc1F)SCc1ccc(C(C)(C)C)cc1 4105470 YGFKYBPGTCINOT-UHFFFAOYSA-N 459.583 5.806 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1 4109627 YTXHCJAKFZRTSD-UHFFFAOYSA-N 477.630 5.160 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccc2c(Br)cccc12 4120271 WSFRQAUBYCAQOR-UHFFFAOYSA-N 463.297 6.474 0 40 JKAB CC(C)COP(=O)(OCCOCCOP(=O)(OCC(C)C)OCC(C)C)OCC(C)C 4705707 IZAVBCRMUXORQW-UHFFFAOYSA-N 490.511 5.943 0 40 JKAB O=C(Nc1cccc(F)c1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc4ccccc4c3)ccc(=O)n1C2 5415099 HFCQQABJSUYEGW-PGRDOPGGSA-N 453.517 5.459 0 40 JKAB biogenic,in-vitro COc1ccc2cc(CNCCCCCCCCNCc3ccc4cc(OC)ccc4c3)ccc2c1 6007047 CQYQMNUUDDGFPQ-UHFFFAOYSA-N 484.684 7.230 0 40 JKAB O=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1cccc(C(F)(F)F)c1 8610152 IQGXDGOEWODASL-UHFFFAOYSA-N 476.524 5.344 0 40 JKAB CCOc1ccc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)cc1 8757030 IAQCQIYHXRYLRF-UHFFFAOYSA-N 476.476 5.440 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 8767196 GVHAYVIYXKDIQR-HWUWQJTLSA-N 453.582 5.530 0 40 JKAB O=c1[nH]c(-c2ccccc2OCc2ccc(Cl)cc2Cl)nc2sc3c(c12)CCCC3 8817398 QARSUYSOIIPGSD-UHFFFAOYSA-N 457.382 6.416 0 40 JKAB O=C(c1ccc(COc2ccc(Cl)cc2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 8855742 IUKAMKONYHRMKU-UHFFFAOYSA-N 454.998 5.174 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccccc3C)o2)cc1 8862289 SUNSXTWNDCJVMH-DEOSSOPVSA-N 484.581 5.524 0 40 JKAB CC(=O)C1=NN(c2cccc(C)c2)[C@@]2(CCC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 8869039 KDGWJKDZIZGRJC-SANMLTNESA-N 475.017 6.463 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cc(Cl)ccc1Cl 8901841 AHICLFXLQATYMF-UHFFFAOYSA-N 488.802 5.862 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(C(=O)Nc2nccs2)cc1 8909491 IOGSTARVYLPVGD-UHFFFAOYSA-N 452.388 5.574 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(Cc4cccs4)n3C3CC3)[C@@H](c3ccco3)C2)o1 9054473 PIKXAFNYGHZFMZ-LJQANCHMSA-N 493.614 5.230 0 40 JKAB Cc1ccc(-c2nnc(SCc3cc(=O)n4ccsc4n3)nc2-c2ccc(C)cc2)cc1 9119257 VCAZEKBTMLZUKY-UHFFFAOYSA-N 457.584 5.184 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccc(C)c5)nc4c32)cc1 9159548 HVIHPWMBXPZXBO-RUZDIDTESA-N 470.532 6.547 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Br)cc2)c1 9161343 ZGZVOMUXIFMHEP-FQEVSTJZSA-N 481.733 5.662 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)/C=C/c1ccc(-c2ccccc2)o1 9190314 SMWFITHLNRQDEE-DTQAZKPQSA-N 462.549 7.839 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC(C)C)cc2)o1 9190737 SUEFAZDLIYEWNE-ZJSXRUAMSA-N 467.363 6.380 0 40 JKAB O=C(Nc1nc2ccc3ccccc3c2s1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 9404235 GCLIOQMSDWBVPD-UHFFFAOYSA-N 485.590 5.453 0 40 JKAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)cc1 9445215 YDKRCSQTYPMZBX-UHFFFAOYSA-N 453.589 5.122 0 40 JKAB Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2ccco2)cc1C 9461153 LXUQJBRQMJDDFF-MHZLTWQESA-N 499.578 6.581 0 40 JKAB Fc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1ccc(Br)cc1)N1NC=NC1=N2 9461950 QPGHMVXRZVMMBU-GOTSBHOMSA-N 475.321 5.392 0 40 JKAB COc1ccc(NCc2ccc(N3N=C(c4ccccc4)C(C)(C)[C@@H]3c3ccccc3)cc2)cc1 9462438 VGVHAWIWYVNVOO-PMERELPUSA-N 461.609 7.299 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)c1ccc(Br)cc1 9497516 JCPZMIGHQMRXAK-HNNXBMFYSA-N 489.439 5.775 0 40 JKAB COc1cc(N[C@H](c2nnc(-c3cccc(F)c3)o2)c2ccc(F)cc2Cl)cc(OC)c1 9561437 BJJUTRFVRXUXHL-NRFANRHFSA-N 457.864 5.887 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4c(C)cc(C)cc4C)nn3)s2)c1 9577979 VYCXYEMTEHTASW-UHFFFAOYSA-N 490.654 6.240 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1 9582988 PIDZNJLNVPQNOB-UHFFFAOYSA-N 491.437 5.118 0 40 JKAB O=C(Cc1csc(-c2cccc(Br)c2)n1)Nc1ccccc1C(=O)NC1CCCC1 9592426 VOPCLEJKUJOFQW-UHFFFAOYSA-N 484.419 5.426 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Nc3ccccc3C(F)(F)F)c2)cc1 9729207 BHMDIPJSWPFWQC-UHFFFAOYSA-N 492.519 5.490 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cs1 11284079 DTMMLJPGJVLXKL-UHFFFAOYSA-N 475.526 5.338 0 40 JKAB CCc1ccc2c(c1)[C@@]1(Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN31)C(=O)N2 11990394 QKXSWXGXTXNFTF-RCZVLFRGSA-N 474.358 5.360 0 40 JKAB COC(=O)c1sc2cc(SCC(=O)Nc3ccc(C)cc3)ccc2c1NC(=O)C(F)(F)F 12461621 UDFLPANCBVPDAW-UHFFFAOYSA-N 482.505 5.228 0 40 JKAB O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)c1c2c(nc3ccccc13)CCC2 12529518 ZTZHVVDKUPHDCH-UHFFFAOYSA-N 487.437 6.426 0 40 JKAB Cc1ccc(NC(=O)O[C@@H](c2ccccc2)[C@H](C)N(C)S(=O)(=O)c2ccc(C)cc2)cc1 12532788 QYWMLDNAFFMKFW-GBXCKJPGSA-N 452.576 5.302 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc12 12542766 SRNONQSWQVXCQC-UHFFFAOYSA-N 454.039 6.054 0 40 JKAB Cc1cc(S(=O)(=O)c2ccc(OC(=O)C3CCCCC3)c(C)c2)ccc1OC(=O)C1CCCCC1 12564844 KULMXCKLQBMLBZ-UHFFFAOYSA-N 498.641 6.108 0 40 JKAB O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)N[C@H]1CCCc2ccccc21 12565499 GFGHGIALIKPIHR-QFIPXVFZSA-N 495.570 6.389 0 40 JKAB C[C@@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)CC(=O)Nc1cccc(C(F)(F)F)c1 12630480 HGNOBTWYAGOCOK-KRWDZBQOSA-N 456.464 6.491 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CCCc1c[nH]c3ccccc13)CC2 12789594 IUGSUDFKPQXXHM-LJAQVGFWSA-N 454.570 5.682 0 40 JKAB COc1ccccc1[C@H]1c2sc(=O)n(Cc3ccccc3)c2SC[C@@H]1C(=O)Nc1ccccc1 12861554 NYWFGVJGKXXAOX-JTHBVZDNSA-N 488.634 5.459 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc([C@H](C)Oc3ccc(F)cc3)o2)c2ccccc2)c1 12902618 GBZHASOHEJMYDI-SBUREZEXSA-N 491.544 6.023 0 40 JKAB Cc1cc(OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c(C(C)C)cc1Cl 13096038 LSROCZYFRGVDSJ-UHFFFAOYSA-N 452.864 5.389 0 40 JKAB CCOC(=O)c1oc2ccccc2c1COC(=O)c1c(C)nn(-c2ccc(F)cc2)c1Cl 13098462 MSUOMZXPKIKZJH-UHFFFAOYSA-N 456.857 5.253 0 40 JKAB Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)ccc1Br 13098643 YNEBQEBCJNCDCS-CYBMUJFWSA-N 485.831 5.084 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)NCC1CCCCC1 13139860 VIJXWLRKQLGYJR-UHFFFAOYSA-N 467.660 5.115 0 40 JKAB Cc1ccc(C)c(-n2c(SC[C@H]3COc4ccccc4O3)nc3sc(C)c(C)c3c2=O)c1 13147700 MBZBQPWHKJCSOE-GOSISDBHSA-N 464.612 5.613 0 40 JKAB O=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3ccccc3O)nc2-c2ccc(F)cc2)cc1 13382030 CGTBZYCTLWCVAK-UHFFFAOYSA-N 452.460 6.626 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 13497926 RDKZMTVNAZEMNN-MHZLTWQESA-N 476.642 5.518 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc12 13499172 TUBWJDJSIWWKJE-RUZDIDTESA-N 490.677 5.708 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CCC(=O)Nc2ccccn2)c2ccccc2C)cc1 13501494 XKZDFJPFKIYRFI-GDLZYMKVSA-N 498.627 5.250 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1ccccn1 13502094 TXORHCAMMORPIL-VWLOTQADSA-N 477.630 5.374 0 40 JKAB COc1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2C)cc1 13502184 WQSIUROFTXYNJT-SANMLTNESA-N 457.574 5.236 0 40 JKAB Cc1sc(NC(=O)CCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)nc1-c1ccccc1 13574960 ZOJVOJBZKRPOFP-UHFFFAOYSA-N 496.588 5.835 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1 13847606 WKQDSHQCTQFNTJ-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB CSc1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 15945956 LIMKUEGLVYKLFU-UHFFFAOYSA-N 454.617 5.168 0 40 JKAB Cc1cc2sc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)nc2cc1Cl 16284239 WNOBEDWVKNWETN-UHFFFAOYSA-N 452.004 5.903 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1 16291956 ZXOGCEDHARVIHV-UHFFFAOYSA-N 451.555 5.317 0 40 JKAB CCOc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c(C)o1 16841373 QRCICTRGNBCTBP-GOSISDBHSA-N 477.586 5.230 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)c(C)c1 16994069 DHCKPBUKNDIXLY-UHFFFAOYSA-N 485.588 6.211 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Oc3ccccc3)cc2)c1 17206720 DALDMXXZLNIVCH-UHFFFAOYSA-N 496.592 6.583 0 40 JKAB CCSc1ccccc1C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1ccc(C)cc1C 17316811 ADECSHUAWMZZNB-UHFFFAOYSA-N 483.601 5.291 0 40 JKAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1ccc(-c2ccccc2Cl)o1 18948532 MUUVCTRFPVOPPW-UHFFFAOYSA-N 450.878 5.071 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)Sc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)o2)cc1 19294703 IOMKKPHSYMZCDB-OAHLLOKOSA-N 482.997 5.433 0 40 JKAB CCN(CC)c1ccc2[nH]c(C)c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)c2c1 19793497 OOAMQVZHIXQSHD-UHFFFAOYSA-N 494.683 5.590 0 40 JKAB CCc1ccccc1[C@H](CC(=O)OC)N[C@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1 19808138 SFXLZNCXAGNNJF-AHKZPQOWSA-N 481.036 5.378 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 19856790 WOYWQYGGULNEJK-UHFFFAOYSA-N 482.671 5.894 0 40 JKAB COc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(-c3ccccc3)s2)cc(OC)c1OC 19894520 ZEAVIPALIJZLNT-UHFFFAOYSA-N 480.973 6.409 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)nnc1-c1ccc(NC(C)=O)cc1 19929370 ADXHCRUULBDYLB-UHFFFAOYSA-N 489.388 5.573 0 40 JKAB CCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCc1ccc(Cl)c(Cl)c1 20214817 XUTCBWJAXDPRRP-UHFFFAOYSA-N 470.853 6.871 0 40 JKAB COc1ccc(C)cc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 20235325 PYKQBSIBZJRALN-UHFFFAOYSA-N 466.603 5.269 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 20451048 LDHDOSIEIULJBZ-QGZVFWFLSA-N 472.994 5.055 0 40 JKAB C[C@@H]1C[C@@H](N(C(=O)Cc2cccs2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 21266907 NMTDQLANXJBNFK-NTKDMRAZSA-N 456.567 6.097 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cccc(OC)c1OCc1ccccc1Cl 22110653 ZNYXZLMDEMNCNU-UHFFFAOYSA-N 482.993 5.601 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 22278202 SNSHSIVOASFHSH-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(OCCSc2ccccc2)cc1 22517089 BULOLAIUQQSWJS-UHFFFAOYSA-N 452.790 7.070 0 40 JKAB CCOC(=O)[C@H]1CCCN(c2nc(Nc3cccc(Cl)c3)nc(Nc3cccc(Cl)c3)n2)C1 22745075 TWWLQNVGTFAKCO-HNNXBMFYSA-N 487.391 5.445 0 40 JKAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N(Cc1ccccc1)Cc1ccco1 24749774 RPSGFSNBRCGROL-UHFFFAOYSA-N 464.518 5.062 0 40 JKAB CSc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1C(=O)N1CCCCCC1 26119922 NQVVZJGUYKMCCA-UHFFFAOYSA-N 487.474 5.210 0 40 JKAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(C(C)(C)C)cc2)cc1 27017526 QKVZGLUFULFBKV-RUZDIDTESA-N 485.584 5.379 0 40 JKAB O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CCCCN1CCN(c2ccccc2)CC1 28048322 FZOPCUKWFFRKCC-UHFFFAOYSA-N 487.047 5.126 0 40 JKAB Cc1ccc(-c2c3n4c(c(-c5ccc(Cl)cc5)nc4n2C(=S)Nc2ccccc2)CCCC3)cc1 28527585 RWRBGZZCZIDMTM-UHFFFAOYSA-N 497.067 7.556 0 40 JKAB CC[C@H](C)c1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 31903499 WSRFUQRIINQFKT-VXKWHMMOSA-N 483.612 6.158 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 33000359 IVQMZILDTFZSPV-HNNXBMFYSA-N 477.586 5.758 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 33389829 AYWDHOBHERCHQZ-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1ccc(C)cc1C 33722144 OSEJUTNFYJGEGO-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(COc2c(C)cccc2C)n1-c1ccc(C)cc1 33773977 SHTSFOLINKLTQL-UHFFFAOYSA-N 488.613 5.511 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1Cl 33853792 RKJMZQWYPVRCEA-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB O=C(COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1Cl)Nc1ccccc1F 34700956 INJHALBXQIVNJJ-XKZIYDEJSA-N 496.947 5.733 0 40 JKAB C[C@H](NC(=O)CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)c1ccccc1 34857204 LTWCPOICSLMGNC-RPNTZMPASA-N 459.546 5.180 0 40 JKAB CCCOc1c(Br)cc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1OC 35132401 ZCOKJFOEXJCTLU-UHFFFAOYSA-N 486.156 5.049 0 40 JKAB O=C(c1ccccc1)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 35374685 PIDIKGQVSUCSGW-NZCWTCFWSA-N 460.986 5.159 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 44849708 IZTGHNPSXZUVQX-OAQYLSRUSA-N 462.930 5.076 0 40 JKAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 44902642 MVSOZDILGZCDTF-KRWDZBQOSA-N 472.994 5.418 0 40 JKAB Cc1ccc(Cn2c(SCc3c(F)cccc3Cl)nc3c(sc4ncccc43)c2=O)cc1 45924305 BPHRNUSLYVLDHA-UHFFFAOYSA-N 482.005 6.448 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)cc1C 57488573 FCOCOKFTJAHSNJ-UHFFFAOYSA-N 465.600 5.194 0 40 JKAB CC(C)[C@H](NC(=O)C1CCCCC1)c1cc(OC(=O)C2CCCCC2)nc(-c2cccnc2)n1 57774482 RNIRJNPIPXXOMC-DEOSSOPVSA-N 464.610 5.418 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl 59444114 SYNBCOHSRCEZMP-UHFFFAOYSA-N 497.831 5.519 0 40 JKAB COc1ccc(Cl)cc1N1CC[C@H](NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)C1 62626234 CPXOLKZUKOUUMJ-INIZCTEOSA-N 490.412 5.325 0 40 JKAB CCc1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(Cl)cc2)cc1 64557676 ORMUJCVLICMATJ-QFIPXVFZSA-N 467.974 5.542 0 40 JKAB FC(F)Oc1ccccc1/C=C1\CCCC2=C1NC(=S)N[C@@H]2c1ccccc1OC(F)F 67172421 MJBHZFXZSXWWHX-CMQXMCPJSA-N 464.484 5.930 0 40 JKAB CCCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCCN2C(=O)OCc2ccccc2)cn1 72214709 QMCWHPCHSWWRGQ-JOCHJYFZSA-N 453.583 6.097 0 40 JKAB CCOC(=O)N1[C@@H](C(=O)c2ccccc2)N(Cc2ccccc2)[C@H](c2ccccc2)N1C(=O)OCC 90471288 NONHTQOVGNIYIO-UIOOFZCWSA-N 487.556 5.242 0 40 JKAB Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=C[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2 95496412 VUBIZJDXVUWLKP-QGZVFWFLSA-N 456.011 6.168 0 40 JKAB O=C(Nc1ccc(CC[C@H](O)c2ccccc2)cc1)[C@@H]1CC(=O)N(c2ccccc2Br)C1 97212266 LHAFIEIZSGLZGN-YKSBVNFPSA-N 493.401 5.107 0 40 JKAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 100123879 VAWKIFVVJANQRK-FSSWDIPSSA-N 469.324 5.053 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 101080977 XTWMYHIEGIATNO-PVHODMMVSA-N 484.596 5.824 0 40 JKAB Cc1ccc(SCCSc2nnc(COc3ccccc3F)n2[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 102327281 LLOFHPILYDIJJB-FKEBYFGASA-N 497.705 7.186 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 102727685 ATXDEDKBOFKTTG-DSNGMDLFSA-N 460.505 5.056 0 40 JKAB COc1ccc(-c2csc(C3=C(O)CN(Cc4ccc(Cl)cc4Cl)C3=N)n2)cc1OC 102734139 BCSSVSKKFHJHRK-UHFFFAOYSA-N 476.385 5.896 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2ccc(Cl)cc2)c1 108263518 WGOHPYJNXYIRPN-QFIPXVFZSA-N 483.977 5.125 0 40 JKAB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@H](C(=O)O)C(C)C)C2=O)cc1OC 110708581 ORKOCJWKQFMWQK-UMIRDWFKSA-N 493.691 6.133 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O)Nc1ccccc1 214630671 SPZDLFSVDIHACW-HYARGMPZSA-N 462.502 5.080 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccc2Cl)c1C 216451938 GIKPWZZPBDVRDK-QHCPKHFHSA-N 469.006 5.565 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 222776448 JZHVAEJRLWTRJG-MUUNZHRXSA-N 490.619 5.234 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1C(=O)N1CCCCCC1 222963146 LSXZUHLHJVBVRZ-IBGZPJMESA-N 486.703 5.343 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 222968702 MJDBMAGYXKATIL-SFHVURJKSA-N 491.503 6.556 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 222973618 QFTRHOZQPBDJPO-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 223303215 LPNJCDAIPZLEBU-FYBSXPHGSA-N 484.684 6.297 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 223316479 PQAUDWOIPCXODU-OAQYLSRUSA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 223371024 BDACXFWQBWTGBV-CUNXSJBXSA-N 460.593 5.231 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 223400164 OQCLLEQCAHXYLU-MUUNZHRXSA-N 491.075 6.172 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1 223404580 NIFUIVHZFFHLFU-SVEHJYQDSA-N 486.656 5.709 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCCC1=CCCCC1)c1ccccc1 223412745 MSNVQZDXVXSROC-SANMLTNESA-N 453.026 6.217 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 223676417 XAYZWLNMCPNUMB-AREMUKBSSA-N 497.466 5.929 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(=O)(=O)c2ccccc2)c1C 223799910 COTRMOISJXPHPW-UHFFFAOYSA-N 485.609 5.123 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 223879175 MAFRSJITPUEPFL-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB Cc1ccccc1N(CCCC(=O)Nc1ccc(CSc2ccccc2)cc1)S(C)(=O)=O 224081480 XIKIOXUZEQQZMP-UHFFFAOYSA-N 468.644 5.472 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 224218688 GUEDGEAZTOMMKE-JWQCQUIFSA-N 460.002 6.789 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)cc1 224222314 PCPXOYKQSIQONC-DQEYMECFSA-N 469.566 5.614 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224242813 XHCZIFGBGASNTG-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)c(C)c1 224348974 MUQQVOYNYBFPET-GOSISDBHSA-N 465.421 5.179 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224377019 ZRNRELHDNDLXTQ-SVBPBHIXSA-N 468.626 6.181 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c1 224383880 MIYDKSHGJVDYGV-SFHVURJKSA-N 481.489 5.725 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 224498101 ZZCRAMUHOYUOAZ-SANMLTNESA-N 497.466 6.092 0 40 JKAB Fc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1 224505064 JAVGGCSDJOYNMR-XZOQPEGZSA-N 493.405 5.951 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c2ccccc2O1 224576651 MGOZLQRSBQQLAP-NRFANRHFSA-N 484.643 5.386 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1cccc(OC)c1 224587500 OFJXHCXUUWOATN-UHFFFAOYSA-N 456.336 5.688 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224593503 OYCUHGWQPMGUDR-XMMPIXPASA-N 487.040 5.210 0 40 JKAB Cc1c(Cl)cccc1N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)S(C)(=O)=O 224774983 RGMLOEJLEGTCFX-UHFFFAOYSA-N 491.440 5.241 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)ccc1Cl 224810479 XKLMKNXACWHUKK-SFHVURJKSA-N 477.432 5.547 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224819571 FRJBMBPEJLAIQG-LJAQVGFWSA-N 468.641 5.627 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 224835356 ACSXPTJRZGYAMX-HXUWFJFHSA-N 485.839 5.605 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCC3)c2C)c1 224836276 CRWPTBMTHYBNQH-CLJLJLNGSA-N 476.646 5.809 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1-c1nccs1 224861981 GKRVIUKRPRHWJK-LEWJYISDSA-N 482.034 5.482 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878514 NAZPZOAVBDDTLT-RPBOFIJWSA-N 491.016 5.807 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224937358 CLEDWPLFPVDFCK-KRWDZBQOSA-N 479.448 5.613 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 225004415 XXTZNPYXNCZSIH-JOCHJYFZSA-N 477.432 5.629 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2C)c(C)c1 225118571 XWROVEXGSOAGDL-UHFFFAOYSA-N 478.599 5.183 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 225125237 HJJKHSNAYFOMCL-VWLOTQADSA-N 455.042 5.837 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)c2)cc1 225150728 HPNKHBRHBMMJGF-UHFFFAOYSA-N 481.599 5.005 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225224109 NBSKWIQUDCRSGH-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 225298733 VDOCMECFMURUPR-QFIPXVFZSA-N 465.421 5.323 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 225325146 OWXYJZAYQSPZBC-QFIPXVFZSA-N 465.421 5.486 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 225326645 IBIFKCAEWJGAIV-VWLOTQADSA-N 468.663 5.434 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1NC(=O)C(C)C 225540426 NZAGRNCQPXCUQA-UHFFFAOYSA-N 456.589 5.596 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CCOCC2)ccc1O[C@H](C)CC 225777506 VHQXIYOOKBPXNZ-QGZVFWFLSA-N 459.970 5.381 0 40 JKAB Cc1cc(Br)c2oc(-c3ccc(-c4nc5cc(C)cc(Br)c5o4)cc3)nc2c1 226237451 NWDZHLWHCVGARU-UHFFFAOYSA-N 498.174 7.445 0 40 JKAB COc1ccc(OC)c(C(=O)c2c(Nc3ccccc3)sc(C(=O)c3ccccc3)c2C)c1 226761411 FBMNMWSVLCAZEL-UHFFFAOYSA-N 457.551 6.279 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 251978360 FFHYJWLJNHVWHX-OSCFFGAZSA-N 496.006 6.446 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]12 253595816 JFAMZNBWGYJSIO-OIOCTNRISA-N 475.588 6.101 0 40 JKAB C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1ccc(Cl)c(Cl)c1)C[C@]2(C)NC(=O)Cc1ccc(Cl)cc1 257240891 HVPDPUDOOLJDFX-IKIXVAPUSA-N 480.863 7.031 0 40 JKAB CCCC1CCC(c2ccc(OC(=O)[C@H]3CC[C@H]([C@H]4CC[C@H](CCC)CC4)CC3)cc2)CC1 257373378 OJUPRLOTNSQRBL-CTMDLULTSA-N 452.723 9.079 0 40 JKAB CC(C)OC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 408619749 HDZJIAYYZLSBSE-HWJGEBQJSA-N 489.571 5.675 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)cc1 408621669 NDBUJTSGIJQIFB-SRPPIYJJSA-N 475.588 6.126 0 40 JKAB O=C(O)/C(=C/c1cc(Cl)cc(Br)c1O)Sc1nnc(-c2ccc(Cl)cc2)o1 408635234 YMXDBFCZYWWWDU-MLPAPPSSSA-N 488.146 5.729 0 40 JKAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2cc(Cl)c(Br)cc2C)CC1=O 408638373 CAHSTFUBVAHPDD-INIZCTEOSA-N 463.803 5.527 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)c1 408749386 GMGJOAGRPIVFMO-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 409004723 QEMTUDUBPZGPOU-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1-c1ccccc1C 409051781 BRXYPNSWVKGXEW-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(C(=O)c2ccc(Br)cc2)CC1 409063020 FQEKZHGHWLVXGC-UHFFFAOYSA-N 489.719 5.612 0 40 JKAB CC1(C)OC(=O)C([C@H](c2ccc(OCc3ccccc3)cc2)c2c[nH]c3ccccc23)C(=O)O1 409110567 FCGLWKMKZSZNRW-XMMPIXPASA-N 455.510 5.331 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccc(Cl)cc3Cl)sc3c2CCCC3)cc1C 409113850 OFJRYBNTRRPVQH-UHFFFAOYSA-N 473.425 7.055 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2)c2ccccc21 409114331 HAVWISHGHFYIMK-HAHDFKILSA-N 462.387 6.571 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1Br 409124629 BAOAKGMBBSLUPR-GXPOEHQZSA-N 474.420 6.296 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409137945 XIZWGHYNKZGTQL-NXTWQOBISA-N 463.408 7.542 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O)Nc1cccc(Cl)c1 409175099 PUMRIKICKOBBMW-PDGQHHTCSA-N 470.959 5.759 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 409215022 ZUKFYWYOLDUWKU-AWQFTUOYSA-N 494.396 5.808 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccccc1 409231877 LIFGUWURWTYPFX-LPYMAVHISA-N 462.933 5.329 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1 409351867 XEDPKNUEUHRCMY-UHFFFAOYSA-N 465.015 5.092 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 409375797 PJXPPHDDLDSBRK-FQEVSTJZSA-N 493.387 6.479 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(C(C)C)ccc2OCC(=O)O)cc1-c1ccccc1OC 585264406 ACVOKJKTRZPYNT-UHFFFAOYSA-N 486.568 5.869 0 40 JKAB O=C(c1ccccc1F)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570629 LJKQXBBLGFYBFK-UHFFFAOYSA-N 464.625 5.566 0 40 JKAB COc1ccc(CCNC(=O)Cc2c(-c3ccc4cc(OC)ccc4c3)oc3cc(C)oc(=O)c23)cc1 1547139041 ZLAGDOBYGGIMCL-UHFFFAOYSA-N 497.547 5.433 0 40 JKAB biogenic CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1 1775953451 XKLPRHHLSQBUIC-UHFFFAOYSA-N 471.601 6.569 0 40 JKAB O=C1N(Cc2ccc(C(F)(F)F)cc2)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1 1889151755 WIDSNKUDKWFNBI-UHFFFAOYSA-N 464.440 5.176 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3cccnc3)Cc3ccccc31)N2CCC(C)C 2037942845 HRUDWIJXHQXEEP-SXOMAYOGSA-N 490.692 5.069 0 40 JKAB O=C(Nc1ccc(I)cc1C(=O)N1CCCC1)c1ccc(Cl)cc1Cl 644223 MBDACOOCYNFWCD-UHFFFAOYSA-N 489.140 5.086 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 827004 WVZMHONNYRGSCS-UHFFFAOYSA-N 467.270 5.491 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 872039 UNMOLAVWASATBS-UHFFFAOYSA-N 488.949 5.018 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccccc2)cc1 907323 ZUOHNYHSLJFXNH-UHFFFAOYSA-N 473.602 5.317 0 40 JKAB CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(OCC)cc1)c1ccccc12 944084 AEFNVSAINDIKCO-UHFFFAOYSA-N 453.516 5.271 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC 1013082 XKEKBUGNZGDHGY-RIWZNOJBSA-N 468.575 5.164 0 40 JKAB CCOC(=O)[C@H](Oc1ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc2c1)c1ccccc1 1237897 WZXFVSDJXHWWBT-RUZDIDTESA-N 460.482 5.160 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375041 JFTJWRFTBNSWBK-QHCPKHFHSA-N 462.598 5.023 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)c1ccco1 1382714 NCMCLGQDOGQOFY-QHCPKHFHSA-N 454.929 5.515 0 40 JKAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Oc1ccc(Cl)cc1 1393998 WBCZYWDJAFQFII-UHFFFAOYSA-N 469.868 5.160 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(I)cc2C)c2c1cc(O)c1ccccc12 1762740 CIUIGGRIRXFBDZ-UHFFFAOYSA-N 485.321 5.887 0 40 JKAB O=c1c(Oc2ccc(-c3ccccc3)cc2)coc2cc(OCc3ccc(Cl)cc3)ccc12 1771697 SXDZMSBNNSFBDR-UHFFFAOYSA-N 454.909 7.485 0 40 JKAB COc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1Br 2051985 ZXDAEDYWYVQXNR-UHFFFAOYSA-N 453.361 6.295 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl 2073496 NKZGVZOQZSBBTP-UHFFFAOYSA-N 483.011 6.473 0 40 JKAB COc1cccc([C@@H]2Nc3ccc(C)cc3[C@@H](OC(C)=O)C2(C)C)c1OCc1ccccc1Cl 2138601 WMEJQANTKQBKCE-RRPNLBNLSA-N 480.004 7.033 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)c1ccc2c(c1)Cc1ccccc1-2 2189253 ZZQYUZQBJJOAQN-UHFFFAOYSA-N 494.019 7.134 0 40 JKAB CCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2287128 KTTZHOKBIBNFBX-UHFFFAOYSA-N 486.641 5.816 0 40 JKAB CCOc1ccc(-n2c(SC[C@@H]3CCCCO3)nc3sc4c(c3c2=O)CCCC4)cc1 2322928 DWRGKRFJBARQFT-SFHVURJKSA-N 456.633 5.386 0 40 JKAB CCCn1c(SCc2ccc(Cl)cc2Cl)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2352878 KERJNUCXMXIUGR-UHFFFAOYSA-N 499.507 7.677 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccccc3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)cc1 2353501 FNTWEHPGNMDZEE-UHFFFAOYSA-N 459.593 7.280 0 40 JKAB O=C(CSc1nc2nc3c(cc2c(=O)n1-c1cccc(Cl)c1)CCCC3)c1ccccc1 2392244 ISEVEQOFNYRDSO-UHFFFAOYSA-N 461.974 5.288 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(C)cc2)cc1 2449407 OOHCDMPJDIXHRZ-UHFFFAOYSA-N 491.060 6.970 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(=O)c2ccccc2)cc1 2449591 WFRYKCHDVXURIJ-UHFFFAOYSA-N 465.962 5.483 0 40 JKAB O=c1c2c([nH]c(=S)n1-c1cccc(Br)c1)-c1ccccc1CC21CCCCC1 2587461 FQSHWPJALLZMIJ-UHFFFAOYSA-N 453.405 6.083 0 40 JKAB Cc1nc(Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c2c3c(sc2n1)C[C@@H](C)CC3 2636741 QEOWZPJOTJMJCR-ZFWWWQNUSA-N 483.688 5.775 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1F 2643392 RXYYEVGCFJXRPG-UHFFFAOYSA-N 474.605 6.410 0 40 JKAB O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)c1ccccc1 2721731 OSFWCBNDMMYKOG-UHFFFAOYSA-N 453.516 5.289 0 40 JKAB COc1ccc(CSc2nc3ccccc3c(=O)n2CCCn2nc(C)c(Cl)c2C)cc1 2741099 UJBSCWFDIOZDDD-UHFFFAOYSA-N 469.010 5.254 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc2c1CCCCCC2 2761433 MOPIFWKWEDUCJB-XMMPIXPASA-N 479.667 7.056 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c(Br)c1 3169316 VKPXTOCRYLWGIV-UHFFFAOYSA-N 469.364 5.245 0 40 JKAB CSc1nc2ccc(NP3(=O)C=C(c4ccccc4)OC(c4ccccc4)=C3)cc2s1 3171009 FLMBCVIKSHCKEH-UHFFFAOYSA-N 462.536 7.736 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)Nc1ccc(F)c(F)c1F 3235649 WIIPVMTULQWQQE-UHFFFAOYSA-N 454.379 5.254 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c(C)n1C[C@@H]1CCCO1 3295068 JNNGGBYBLWYKJJ-FQEVSTJZSA-N 499.080 6.286 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C 3329899 RMWAEHXIYGZWRT-UHFFFAOYSA-N 496.589 5.257 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2CCCC[C@H]2C)nc2sc3c(c2c1=O)CCCCC3 3430780 LMMWQAUTTCNLJI-GOSISDBHSA-N 481.687 5.518 0 40 JKAB O=C(Cc1ccc(CC(=O)NCCCCc2ccccc2)cc1)NCCCCc1ccccc1 5767446 OTWDQCMLMVIVMI-UHFFFAOYSA-N 456.630 5.050 0 40 JKAB CCN(CC)C[C@@H](CC[C@H](CN(CC)CC)C(=O)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 8387046 XGDPBXQPYHDREZ-CLJLJLNGSA-N 496.692 5.466 0 40 JKAB O=C(CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccccc1)Nc1ccccc1C(F)(F)F 8416809 TZLLXHTVOKQYCI-CPNJWEJPSA-N 471.460 5.414 0 40 JKAB CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)O 8454850 HBRNVJPGPIDHOC-WDSOQIARSA-N 455.576 5.462 0 40 JKAB Cc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NC(=O)Nc4ccc(Cl)cc4)C3)c2C)cc1Cl 8624012 WAZXPZWOMGKIGO-YLJYHZDGSA-N 455.389 6.338 0 40 JKAB biogenic,in-vitro O=C(Nc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1F)c1ccccc1Cl 8810473 XQVKQOZDPOUOPR-UHFFFAOYSA-N 494.975 5.799 0 40 JKAB O=C(Nc1ccc2nc(SCCOc3ccccc3Cl)sc2c1)c1ccc2c(c1)OCO2 8830888 WXLLKFVGXUICLQ-UHFFFAOYSA-N 484.986 6.102 0 40 JKAB aggregator COc1cccc2c1O[C@@H](c1ccc(OCc3ccccc3)cc1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 8838197 YFNZKWYAWUMUAS-OFSOJUDTSA-N 496.994 7.170 0 40 JKAB Cc1cc2oc3c(c2cc1NS(=O)(=O)c1ccc2c4c(cccc14)C(=O)N2)C[C@@H](C(C)(C)C)CC3 8870427 SRRIWGKWLBTSKJ-INIZCTEOSA-N 488.609 6.412 0 40 JKAB Cc1ccccc1COc1ccc2c(C)c(CCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(=O)oc2c1 8918498 IWVZTIPMCCRSSO-JHOBJCJYSA-N 489.612 5.075 0 40 JKAB biogenic CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 9011703 NBSSBMYZHQTQOK-HHHXNRCGSA-N 486.597 5.570 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)c(C)c1 9238240 DACUNJRZKKPBST-DHIUTWEWSA-N 455.587 5.268 0 40 JKAB CCOc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1ccc(C)c(C)c1 9250196 AWACDIDRSJXKQC-UHFFFAOYSA-N 463.603 5.697 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccc(Cl)cc2)c1 9309382 GCPUHJWQVWEFOS-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccc(OC)cc2)cc1 9309513 SKDFAIZKNVBLEW-UHFFFAOYSA-N 478.549 5.212 0 40 JKAB CCc1ccc(C2=NN(c3ccccc3)[C@]3(C=C2)SC(C(C)=O)=NN3c2ccc(C)cc2)cc1 9309999 BKLYFQWVMOQVJY-NDEPHWFRSA-N 466.610 6.148 0 40 JKAB COc1ccc(NCc2cc3ccc(C)cc3n(CC(=O)Nc3ccc(C)c(C)c3)c2=O)cc1OC 9319944 VNDCUSQYCIYJFS-UHFFFAOYSA-N 485.584 5.195 0 40 JKAB COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)COc1ccc(Cl)cc1 9413696 BEQKHCGHFBQIFK-UHFFFAOYSA-N 450.878 5.365 0 40 JKAB COc1cc(-c2c(NC(=O)c3cccs3)sc3ccccc3c2=O)cc(OC)c1OC 9452494 XYMXXYIDXFYIPV-UHFFFAOYSA-N 453.541 5.268 0 40 JKAB Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c12 9519993 KXGBYNCAYRYCCC-UHFFFAOYSA-N 479.989 7.319 0 40 JKAB CCc1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)cc1 9578141 GHTYQJDWYVPOJL-UHFFFAOYSA-N 464.591 6.008 0 40 JKAB Cc1c(Cl)cnc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c1Cl 9607250 XVEKWIOZWSHQDP-UHFFFAOYSA-N 454.408 5.006 0 40 JKAB CCOc1cc(/C=C2\SC(=S)N=C2O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 9664832 LHRKMYZJFUUQMW-MFOYZWKCSA-N 482.505 5.451 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(-c2ccc(F)cc2)s1 9670967 HIWHGUAYRUFBFO-UHFFFAOYSA-N 459.549 5.064 0 40 JKAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1sc2cc(F)ccc2c1Cl 9958303 YSZOXVXBDKJDRL-UHFFFAOYSA-N 464.349 6.450 0 40 JKAB O=C(Nc1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)s1)c1ccccc1 10059017 VGLODUPMWAASHZ-UHFFFAOYSA-N 458.653 5.377 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(C)cc1 10326958 AHBRAVQSZWHSPO-INIZCTEOSA-N 470.978 5.049 0 40 JKAB CC(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 10331300 HWMUCHQKBXOMTK-UHFFFAOYSA-N 491.440 6.489 0 40 JKAB CN1CCCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)c2nc3ccccc3nc21 10934961 DRNRGPYOLOBSEG-UHFFFAOYSA-N 482.371 5.397 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)n1 10990227 RPXLMZNUVGRPNC-UHFFFAOYSA-N 490.976 5.724 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1C 11410437 UNYWXDQCQFOMME-UHFFFAOYSA-N 465.966 5.105 0 40 JKAB Cc1c(C)c2ccc(O[C@@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4[C@@H]3c3ccccc3)c(C)c2oc1=O 11866928 ZPVWEGDUMYPORE-JWKSYKGJSA-N 489.612 5.380 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(COc3ccccc3)o2)cc1Cl 12462320 UGRJUFOUZMZYIW-UHFFFAOYSA-N 460.917 6.325 0 40 JKAB COc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(Cl)cc32)cc1OC 12486190 WMEHHULTGXNKAP-UHFFFAOYSA-N 470.754 5.554 0 40 JKAB CCCc1nc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c2c(C)c(C)sc2n1 12500111 OSYBYEJGSKZDTD-UHFFFAOYSA-N 474.866 6.952 0 40 JKAB COc1ccc(CSc2nnc(Cc3cccc4ccccc34)n2C2CCCCC2)cc1F 12528893 ZFXFTMMRBPMQHU-UHFFFAOYSA-N 461.606 6.967 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccc2c(c1)OCO2 12651280 DSQZPFMYRTWFGR-UHFFFAOYSA-N 451.891 5.004 0 40 JKAB COc1ccc(OC)c(NC(=O)c2c3c(nc4ccccc24)/C(=C/c2c(F)cccc2Cl)CC3)c1 12653873 SRAOTUCSASHKON-JQIJEIRASA-N 488.946 6.784 0 40 JKAB Cn1ccnc1[C@H](NC(=O)C1(c2cccc(Br)c2)CCCC1)c1ccc(Cl)cc1 12739221 KVNLAPWKCAHYAQ-HXUWFJFHSA-N 472.814 5.554 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)c1sc2ccccc2c1Cl 12785030 NQNCIRJVCSCPJL-UHFFFAOYSA-N 464.930 5.466 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 12989978 JWHMXUIXEKDSAG-VWLOTQADSA-N 487.021 5.322 0 40 JKAB CC(C)(C)c1ccc(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)cc1 13038089 IIUUHTURAPMRST-UHFFFAOYSA-N 479.573 5.894 0 40 JKAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(C)cc3)CCC(=O)N2c2ccc(C)cc2)cc1OC 13058158 BASQSSADXYSEHO-WNCULLNHSA-N 458.558 5.444 0 40 JKAB Cc1ccc(-c2nn(CN(C)CC(=O)Nc3ccc(Cl)cc3)c(=S)n2-c2ccc(C)cc2)cc1 13097598 PRTKNAOYMCDBAM-UHFFFAOYSA-N 492.048 5.869 0 40 JKAB O=C(c1ccccc1OCc1ccc(Cl)cc1Cl)N1CCN(c2cccc(Cl)c2)CC1 13099003 JQASVWXTWJXBPP-UHFFFAOYSA-N 475.803 6.188 0 40 JKAB O=C(c1cc(Cl)ccn1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 13108615 WWETVZDLXWLDIA-AWEZNQCLSA-N 468.793 5.991 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 13121209 ALXNUQJZWUEJNZ-HSZRJFAPSA-N 485.458 5.437 0 40 JKAB CCCCCCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2sc3c(c2c1=O)CCC3 13134207 ALEKBAWPZNTINJ-KRWDZBQOSA-N 497.686 5.849 0 40 JKAB O=C(OCc1c(Cl)cccc1Cl)[C@H]1CN(Cc2c(Cl)cccc2Cl)CCS1 13150221 QTPZUHREHBAOMG-GOSISDBHSA-N 465.229 5.961 0 40 JKAB Cc1ccc2cc(CN(C3CCCCC3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498525 KMVUNUGYPFBROW-SANMLTNESA-N 476.669 5.860 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499470 MTYOURQCEGCAEM-NDEPHWFRSA-N 498.675 5.833 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)cc1C 13500025 BZXADIVAEARIQU-UHFFFAOYSA-N 496.662 5.467 0 40 JKAB O=C(CSc1ccccc1C(=O)OCc1nc2ccccc2s1)NC1CCCCCCC1 13524892 YOBPMUNHPLJVQB-UHFFFAOYSA-N 468.644 5.975 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 13659686 AFWXVGVLMNSEKH-DSNGMDLFSA-N 488.465 5.910 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc2Cl)cc1C 13669973 MEVMLMPSKALNES-LJQANCHMSA-N 499.076 6.546 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Cl)c1OCc1cccc(F)c1 13924889 DMEWXDORADEGHI-BKUYFWCQSA-N 451.881 5.801 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)c(C)c1 13953873 MCUNGMOBEVTLSH-UHFFFAOYSA-N 462.553 5.569 0 40 JKAB COc1cccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)c1 13960772 KOQVXXAYYOXZKD-UHFFFAOYSA-N 478.206 7.888 0 40 JKAB Cc1ccc(C)c(Cn2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)c1 13960796 KCAVFXKMOCJINE-UHFFFAOYSA-N 470.466 7.085 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 14155261 YGOXTYNHVFLJEC-XMMPIXPASA-N 487.046 5.370 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)ccc3o2)c1 14270860 VBKJFORAQQGCCI-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(C)oc2ccc(OCc3ccccc3)cc12 15880513 XFCYSVYLORQEIP-UHFFFAOYSA-N 475.497 5.376 0 40 JKAB biogenic CCCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 16741489 RLSKQZNSPWBRNF-JOCHJYFZSA-N 488.565 5.608 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc(Oc3ccccc3)cc2)cnn1-c1ccccc1)c1ccc(F)cc1 19908708 IEURWXMXHYNSMH-UHFFFAOYSA-N 492.510 6.308 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20109023 CQGDWWCSPXBIDW-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB O=C(CSc1nnc(-c2cc3ccccc3o2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2 20193779 RLPDDDFHUOAFOI-UHFFFAOYSA-N 484.537 5.199 0 40 JKAB O=S(=O)(Nc1ccccc1)c1ccc(NC(=S)Nc2ccc(Cl)cc2Cl)cc1 20523396 ZGPLHFAQXYMGQK-UHFFFAOYSA-N 452.388 5.603 0 40 JKAB O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc21 20766913 LZKVQSGTRLZBIY-UHFFFAOYSA-N 492.616 5.062 0 40 JKAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12 21115316 PQGXKRXMKVRZTM-AWEZNQCLSA-N 478.574 5.353 0 40 JKAB CCOc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(F)cc3)n2)cc1 21168959 XHCDFBWZYDERRP-UHFFFAOYSA-N 474.521 5.209 0 40 JKAB CC1(C)C[C@@H](C(=O)OCc2ccccc2)N(C2(c3ccccc3)c3ccccc3-c3ccccc32)C1=O 22058123 DRTNSYUNGRCXTA-LJAQVGFWSA-N 487.599 6.329 0 40 JKAB in-vitro COc1ccc(-c2noc(CN(C)S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)n2)cc1 22255311 BEHRANKJTQSMCA-UHFFFAOYSA-N 485.650 5.936 0 40 JKAB COc1cccc(Cn2nc(-c3ccc(OC)c(OC)c3)c(C)c2-c2ccc(OC)c(OC)c2)c1 22710601 SWOYDNSYCCAHAH-UHFFFAOYSA-N 474.557 5.617 0 40 JKAB Oc1c([C@H](c2ccccc2)N2CCC(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22851766 HWRQRKBRTSEFDI-QHCPKHFHSA-N 470.598 5.801 0 40 JKAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N(CCc1ccccc1)Cc1ccccc1 24761931 YFSGBKHPUWQMIV-UHFFFAOYSA-N 497.664 5.575 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)N1CCCCCC1 26119737 IRJSMDNNQVTXNJ-UHFFFAOYSA-N 472.554 5.244 0 40 JKAB O=C(Nc1sc(NC(=O)c2ccccc2Cl)nc1-c1cccs1)c1ccc(Cl)cc1 27023334 JRSBLBXMWZGPNP-UHFFFAOYSA-N 474.394 6.683 0 40 JKAB O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1sc2ccccc2c1Cl 27521280 FLIWTVXPNMVRMY-UHFFFAOYSA-N 496.782 6.535 0 40 JKAB CCOC(=O)c1ccc2nc(-c3cccc(OC)c3)cc(OCC(=O)Nc3cccc(F)c3)c2c1 32985723 ZOXJMPCERUTLNC-UHFFFAOYSA-N 474.488 5.244 0 40 JKAB COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cc(C)cc(C)c4)sc3c2)c1 33000816 XQLMEZNDPMKBPE-UHFFFAOYSA-N 477.611 5.905 0 40 JKAB CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](OC(C)=O)CC(=O)O3)[C@H]21 36454924 OHVWRJDVJRNCPE-BIKFJBPRSA-N 460.611 5.156 0 40 JKAB in-vitro CC1=C[C@]2(Nc3cc(C(C)C)cc(Br)c3O2)c2c(C)nn(-c3ccccc3)c2O1 40545499 OMPPINFXCKQQTI-HSZRJFAPSA-N 452.352 6.020 0 40 JKAB Cc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccccc1 44904918 LKENWHOBGWKONX-AREMUKBSSA-N 497.060 5.096 0 40 JKAB COc1ccccc1N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)cc2)CC1 59436913 GWNFDDSYBXOJHN-UHFFFAOYSA-N 484.427 5.254 0 40 JKAB CCCCCN1/C(=C/C=C\C=C/c2sc3ccccc3[n+]2CCCCC)Sc2ccccc21 95913144 VQUPNINBKZNSMX-UHFFFAOYSA-N 475.747 8.592 0 40 JKAB O=C(c1ccco1)N1N=C(c2ccccc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 95940925 UHXJSQWXKSKTKF-XMMPIXPASA-N 464.550 6.185 0 40 JKAB COc1ccc(-c2noc(-c3cn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)c(OC)c1 96324350 AANUOQYKYSJWMF-UHFFFAOYSA-N 453.498 5.342 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1c1cccc(C)c1 100031059 UIXVZKQFYFTXHF-QONNDPFASA-N 487.625 5.420 0 40 JKAB CCOC(=O)c1sc(NC(=O)C23CC4C[C@](C)(C2)C[C@](C)(C4)C3)c(C(=O)OC(C)C)c1C 101872937 MRQKJWPSAQEAJA-QEPBFBRXSA-N 461.624 5.734 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)cc1 102096103 SGGUBRGRTLZBKL-CTUHWIOQSA-N 492.497 6.031 0 40 JKAB COC(=O)c1ccc([C@H]2C3=C(O)C[C@H](c4cccs4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 102655333 DPRDJNGMYRECJS-HRFSGMKKSA-N 498.604 6.495 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccccc4F)C3=O)cc2)c1 214319075 ADFKTQNDFXYSCI-OEAKJJBVSA-N 476.529 5.388 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 216239951 NDWDCRZYSONOAA-NDEPHWFRSA-N 465.593 7.164 0 40 JKAB Cc1ccccc1N(CC(=O)N[C@@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 216348698 FEPXZIVAGZDZGK-DEOSSOPVSA-N 485.049 5.747 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(Cl)cc1 222534882 XELBNKDAWMPFDD-NTKDMRAZSA-N 475.029 5.230 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC(C)(C)C 222944338 LJASFXFVOMJUOL-INIZCTEOSA-N 451.394 5.013 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c1 222973683 QFTRHOZQPBDJPO-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 223084086 KCXUPMQFXBNMGR-ITYLOYPMSA-N 484.646 6.758 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccc(OC)c(C)c1 223242673 CKWGNAOBIJWTOC-QHCPKHFHSA-N 480.630 5.611 0 40 JKAB CN([C@@H](C(=O)Nc1ccccc1SCc1ccc(Cl)cc1)c1ccccc1)S(C)(=O)=O 223274871 SXGHFROAWIVNPW-JOCHJYFZSA-N 475.035 5.204 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(OC)cc1 223389760 MTQPTSAMBHMWQR-QHCPKHFHSA-N 475.029 5.230 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1 223592116 FHQUEZQDWMXBRW-AJTFRIOCSA-N 493.047 5.582 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCOc3ccccc3C(C)(C)C)c2C)cc1 223696119 JBFXSRIIBDPOKI-UHFFFAOYSA-N 480.630 5.211 0 40 JKAB CC(C)c1ccccc1OCCNC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 223798686 PAGIJTOBGQDMRO-UHFFFAOYSA-N 470.657 6.074 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223817411 SWRPHAZZQPMLHK-QFIPXVFZSA-N 499.479 6.089 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223830480 YAIKMKJILQPYNW-KAYWLYCHSA-N 468.626 6.065 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223914295 IKUIJCATJYKTNZ-IZZNHLLZSA-N 498.608 5.591 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223922558 DYMPXDBIOMQYRM-KRWDZBQOSA-N 467.462 5.397 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223931507 HVFVOPBTHDMFKQ-CQSZACIVSA-N 486.237 5.242 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1ccccc1C(C)(C)C 224169816 QJJOTCHAYYYFGI-UHFFFAOYSA-N 458.385 7.131 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224190912 SYSZEFVIUIFXPV-HHHXNRCGSA-N 488.697 5.783 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 224285295 QKFGMEBWSIECBH-VWLOTQADSA-N 482.983 5.024 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 224356318 MWCPTPXVNGDERX-NDEPHWFRSA-N 490.619 5.459 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224396530 QEILNAARCNLEAB-QHCPKHFHSA-N 475.004 5.341 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 224448098 NDCWGCCBIRWAFR-HSZRJFAPSA-N 477.432 5.547 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 224457355 MHKXQMVGLQFXKC-VWLOTQADSA-N 481.011 5.576 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 224464115 ZCJDRJMMUSICQG-QFIPXVFZSA-N 465.421 5.404 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccccc3)o2)N1c1ccc(Br)cc1 224508989 MBKLQTJNPCJRPE-XZOQPEGZSA-N 476.399 6.281 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 224604788 XSZQRTJKXKHOMM-SANMLTNESA-N 466.691 5.445 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 224616025 VUHBWRWMOCJDHG-OAHLLOKOSA-N 471.425 5.308 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224738171 FNVOJEBBUNHKKX-NDEPHWFRSA-N 488.697 5.701 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)o1 224881707 FONLLKZOHIIMFS-GOTSBHOMSA-N 491.956 5.576 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224904609 DDHSNHXSERGCJC-HNNXBMFYSA-N 471.812 5.278 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)[nH]1 225002149 YIVLKDYRMRBFEU-DNQXCXABSA-N 466.054 5.785 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 225067856 FKWLOHVBQPBLMD-VWLOTQADSA-N 452.664 5.652 0 40 JKAB CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c2ccccc2O1 225097382 BSZVUROZUQKOGY-HXUWFJFHSA-N 476.664 5.364 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](CC)C(=O)NC2CCCCC2)cc1 225151253 COKSYMAHBJLRBU-VWLOTQADSA-N 471.041 5.538 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 225325199 HXCNYEUMEFARLF-HSZRJFAPSA-N 479.448 5.794 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 225332541 JWTALWIWMCRHGF-HXUWFJFHSA-N 471.812 5.359 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1C1CC1 225364728 VTWKGYXOQSOWCX-SVBPBHIXSA-N 472.658 6.333 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 225365913 VAXPNWAHWFLRHF-WJOKGBTCSA-N 498.711 6.607 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@](O)(CC(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@@]12C 253609034 DSPDEUDGQXLNHO-KWXAGXNQSA-N 458.815 9.275 0 40 JKAB CC(C)(O)[C@@H]1OC[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)C[C@@H]1O 254094667 YHJGJKRPDMVIKU-DRYUIMQQSA-N 474.726 5.489 0 40 JKAB biogenic,in-vitro CN1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1cc(-c3ccc(F)cc3)no1)[C@@H]2Cc1ccccc1 257203049 AOLINSCNPGBQGY-MHLZDKADSA-N 459.565 5.179 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cccc(Cl)c2)Cc2cccc(Cl)c2)C1 257221848 DQUHITIIARTSMX-JWQCQUIFSA-N 485.411 5.378 0 40 JKAB O=C(O)c1cnc(N2CCCCC[C@@H]2c2ccccc2Br)nc1Cc1ccccc1 257252498 JUZWXTJGTJATON-JOCHJYFZSA-N 466.379 5.650 0 40 JKAB O=C(c1ccnc(Cc2ccccc2F)c1)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1 257257888 KRMTXPUBDLCOFJ-SANMLTNESA-N 455.533 5.758 0 40 JKAB CN1CCC(Cc2ccccc2F)(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)CC1 257291501 QHFSOVBWVYHWAQ-UHFFFAOYSA-N 459.609 5.110 0 40 JKAB Cc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 260710183 DKQNXRCSSOVGRI-HNNXBMFYSA-N 456.015 5.421 0 40 JKAB COc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1NC(=O)c1ccc(Cl)cc1Cl 408555128 DRSCQVDGSZQEMW-UHFFFAOYSA-N 499.803 5.386 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1NC(=O)c1ccc(C)cc1 408561418 SFSILLLRYYEFDB-UHFFFAOYSA-N 464.465 5.076 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2cccc(C(F)(F)F)c2)cc1 408618019 ISUPMVRPYSBEFY-UHFFFAOYSA-N 482.568 5.438 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc5ccccc45)C3)cc2)cc1C 408644776 SYBULXAHRLHWRQ-QFIPXVFZSA-N 450.538 6.241 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1 408664035 ITWOPSLEQQYJCI-OAQYLSRUSA-N 474.557 5.317 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccccc2)cc1 408697744 IYUMZJFPHPKWFD-UHFFFAOYSA-N 453.329 5.892 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nn2-c2cccc(C)c2)c1 408699124 UZYLDMOSVFWMNF-UHFFFAOYSA-N 487.559 6.258 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OC)c(Br)c3)S2)cc1 408776736 QVCFFSLCIXHXRE-NXIIHZOPSA-N 453.789 5.273 0 40 JKAB O=C(Nc1ccc2nccnc2c1)c1ccc(OC(=S)N2CC[C@H](c3ccccc3)C2)cc1 408973808 BVXDNWXYMBHTBH-FQEVSTJZSA-N 454.555 5.035 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1c1cccc(Cl)c1 409066364 OHYKSSDJHFCHJQ-CVKSISIWSA-N 477.951 6.594 0 40 JKAB O=C1N/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C(=O)N1C1CCCCC1 409082573 SVSJLBIXDYDLCX-NDENLUEZSA-N 463.336 5.937 0 40 JKAB COc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)ccc1OCc1ccc(C(=O)O)cc1 409110906 ZMDCTCCHNQJVRO-UCQKPKSFSA-N 457.526 5.516 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2F)cc1C 409121349 WHRZHMDCBJFVLR-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 409121641 XJNBJQAVIAWATB-UHFFFAOYSA-N 491.440 5.952 0 40 JKAB CC1(C)OC(=O)C([C@H](c2ccccc2OCc2ccc(Cl)cc2)c2c[nH]c3ccccc23)C(=O)O1 409121801 WOMGIFMRWUFGBQ-XMMPIXPASA-N 489.955 5.985 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c(C)c1 409128859 JDCDKDPQGAVTLH-UHFFFAOYSA-N 479.023 5.175 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccccc1Cl 409148058 XWZQLFQSGOSJAL-OEAKJJBVSA-N 472.006 6.544 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)c1 409184632 YHNHLYQRJAXWRA-IFQZJKEQSA-N 482.693 6.955 0 40 JKAB Cc1c(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1 409212478 QKWZQCBIEBFGJM-ZVHZXABRSA-N 493.415 7.546 0 40 JKAB CC[C@H](C)Oc1c(Br)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 409236349 FDRBFLIULIXGPN-BKQORJHRSA-N 473.367 5.036 0 40 JKAB COc1ccccc1Cn1nc(-c2ccc(C)cc2OCC(=O)O)cc1-c1cccc(OC)c1OC 585264461 CPQVKCFJBHFDLN-UHFFFAOYSA-N 488.540 5.063 0 40 JKAB CCCc1nc(CCc2cc(Cl)cc(Cl)c2)c(C(=O)O)cc1-c1ccc(Br)cc1 585265425 PEQDZVAPHFZHKI-UHFFFAOYSA-N 493.228 7.254 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(C(C)(C)C)cc2)O3)cc1 585268050 VCKROOGYFNBUKG-HKBQPEDESA-N 485.624 5.956 0 40 JKAB COc1ccccc1-n1c(SCC2CCC2)nc2c(sc(=S)n2CCc2ccccc2)c1=O 1889298581 LWVVYNKPBIMORB-UHFFFAOYSA-N 495.695 6.122 0 40 JKAB C[C@@H](NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@H](C(C)(C)C)C2)c1ccccc1 643904 XWZJNYKSGJSUAG-AEFFLSMTSA-N 450.604 6.235 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N2CCCCCC2)cc1 655954 QIMGLUPJXKACMG-UHFFFAOYSA-N 497.060 6.060 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)c4ccc5c(c4)OCO5)sc3n2)cc1 663411 KKFSFVAJUGQJIO-UHFFFAOYSA-N 472.444 5.533 0 40 JKAB O=C(N[C@H](CCc1ccccc1)c1ccc2c(c1)OCCO2)c1cccc(Br)c1 668002 UTJAVGMQHJGGDQ-OAQYLSRUSA-N 452.348 5.324 0 40 JKAB COc1ccc(C(=O)CN2C(=O)CN=C(c3ccccc3Cl)c3c2sc2c3CCCC2)cc1 924569 YGMOOABNJTXPKG-UHFFFAOYSA-N 479.001 5.356 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c3ccccc3n2)cc1 996298 ZLXNQHMYWYZFSS-UHFFFAOYSA-N 457.555 5.202 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccs4)o3)[C@H](c3ccc(C)cc3)C2)cc1 1016913 NFGIBYGKZSWVDU-NRFANRHFSA-N 474.611 5.885 0 40 JKAB CCOc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(F)cc2)cc1 1333167 NRLLZFLVUNNNKL-VWLOTQADSA-N 488.494 5.180 0 40 JKAB CCc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1 1333214 AGVQMIIOGIMMTQ-RUZDIDTESA-N 454.505 5.205 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccs3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 1371284 MREMCVOPLJDJBV-UHFFFAOYSA-N 451.979 6.094 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1OC)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375033 MZNLTAGJFQRPIY-DEOSSOPVSA-N 488.636 5.049 0 40 JKAB CC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3ccc(Cl)cc3)n(C)c(=O)c21 1407722 RZCRIKSXUCZRCI-DEOSSOPVSA-N 453.995 5.055 0 40 JKAB COc1ccc(NC(=O)[C@]2(C)CSc3ccccc3C(=O)N2CCc2c[nH]c3ccccc23)cc1 1409470 UHSKCPZRDDEUTD-NDEPHWFRSA-N 485.609 5.365 0 40 JKAB COc1cc([C@H]2Nc3ccc(Br)cc3[C@H](c3ccccc3)O2)cc(OC)c1OC 1794050 NHKCLLHEAXTILT-GMAHTHKFSA-N 456.336 5.705 0 40 JKAB CCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1829027 CHRSFXYDSNCNEW-KRWDZBQOSA-N 454.621 5.003 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)C(Sc3ccc(C)cc3)=C(Sc3ccc(C)cc3)C2=O)cc1 1913115 BPLVDWWWPMPMEF-UHFFFAOYSA-N 489.618 6.150 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(OCc2ccccc2)cc1 2079207 CGKNXXJQGGYZSF-UHFFFAOYSA-N 473.528 6.521 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 2088139 FJYIKPGPJLMVMH-AAEUAGOBSA-N 494.848 6.529 0 40 JKAB CCOC(=O)c1ccc(-c2c(OC(=O)c3ccccc3)c3cc(CC)c(OC)cc3oc2=O)o1 2097869 VPKMBPDUFOOLFL-UHFFFAOYSA-N 462.454 5.020 0 40 JKAB biogenic CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)OC)cc1)N(C(C)=O)c1ccccc1-2 2104371 WXNYEIZLHLMBOQ-DEOSSOPVSA-N 492.601 5.442 0 40 JKAB CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1 2146236 OXTJJZNQGFKOKU-UHFFFAOYSA-N 455.634 5.072 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc12 2147429 GSNFRVTXHWARMI-VWLOTQADSA-N 499.563 5.497 0 40 JKAB biogenic COc1ccc(/C=C/C(=O)N2c3ccccc3[C@@](C)(c3ccc(C)cc3)CC2(C)C)cc1OC 2273354 LMPLVFFUJOKKSF-XRHMZQPDSA-N 455.598 6.547 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2ccccc2F)cc1 2440689 GIXBGYVXGZCMLL-UHFFFAOYSA-N 476.577 5.738 0 40 JKAB COc1ccc(CNC(=O)[C@@H](C)Sc2nnc(-c3cccc(C)c3)n2-c2ccc(OC)cc2)cc1 2653787 OKJIKQIBMKRWEK-LJQANCHMSA-N 488.613 5.057 0 40 JKAB O=C(Nc1nccs1)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 2654552 OMIGBYZEZMZECT-UHFFFAOYSA-N 484.002 5.444 0 40 JKAB O=C(Nc1ccc(C23C[C@H]4C[C@H](CC(c5ccccc5)(C4)C2)C3)cc1)C(c1ccccc1)c1ccccc1 2684019 BMHWGXOGXJRLOP-UBWXUJDQSA-N 497.682 8.247 0 40 JKAB COc1cccc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2cccc(C)c2)c1OC 2707361 BICWMTOZIPICNC-RPBOFIJWSA-N 452.514 5.164 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2C)cc1 2751716 OZEMDMROZGLHGT-UHFFFAOYSA-N 455.989 6.134 0 40 JKAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)C1 2999841 MNROJPQGPHYPNG-HVNZXBJASA-N 466.625 6.498 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(Br)cc1 3033258 NVEWXGBRBKFXBN-UHFFFAOYSA-N 477.387 5.699 0 40 JKAB COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)COc1ccccc1C 3101060 KRMVOURVABMFEE-UHFFFAOYSA-N 459.329 5.580 0 40 JKAB CCN(CC)c1ccc2cc(C(N)=O)/c(=N/c3ccc(-c4nc5ccc(C)cc5s4)cc3)oc2c1 3108425 KWOLLSPMKWNABR-IKPAITLHSA-N 482.609 6.195 0 40 JKAB CC1=CC(C)(C)N(C(=O)c2ccc(C)cc2)c2ccc([C@@]3(C)CC(C)(C)Nc4ccccc43)cc21 3139494 OCTDMSXHSCYILT-JGCGQSQUSA-N 464.653 7.738 0 40 JKAB CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2cc1OCc1ccccc1Cl 3235041 ZMVJHZBMVFKVIZ-UHFFFAOYSA-N 470.956 6.749 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2CCN(c3ccccc3)CC2)cc1 3236615 MODJDDOLBFBQCC-UHFFFAOYSA-N 494.016 5.463 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)COc1ccc(-c2nc3ccccc3s2)cc1 3242103 IKEPIUNMNPFVMF-DHLKQENFSA-N 469.610 5.485 0 40 JKAB O=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Cl)c(C(F)(F)F)c1 3247406 ALLMJKGLDDSQCY-UHFFFAOYSA-N 470.904 5.145 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1c(F)cccc1F 3250192 INLWXJUNUGBSBG-LJQANCHMSA-N 469.793 6.174 0 40 JKAB COc1ccccc1[C@@H]1c2c(C)nn(-c3ccccc3)c2N=C2N(Cc3ccccc3)c3ccccc3N21 3289880 BKRXYZPPEGPKKI-SSEXGKCCSA-N 497.602 6.807 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)/C=C/c2ccc(Br)o2)c2ccccc2)c1 3320564 GCNGJRPDDYDFPG-CRWWQRIJSA-N 454.320 5.595 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1ccc2c(c1)OC(F)(F)O2 3332481 ABMPEOMOGCFKRK-UHFFFAOYSA-N 496.853 5.672 0 40 JKAB COc1cc(C(=O)Oc2cc(C)nn2Cc2ccccc2Cl)ccc1OCc1c(C)noc1C 3348786 BERUUNGIURFBDM-UHFFFAOYSA-N 481.936 5.305 0 40 JKAB Clc1ccc(-n2nnnc2Sc2nc(-c3cccs3)nc3sc4c(c23)CCCC4)cc1 3379197 MSFDPWINSPNRHY-UHFFFAOYSA-N 483.047 6.079 0 40 JKAB O=C(c1ccc(Cl)cc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)cc1 3653680 LCKBZXZZHXYEFH-UHFFFAOYSA-N 480.350 5.197 0 40 JKAB C[C@@]1(C23CC4CC(CC(C4)C2)C3)n2c(=O)n(-c3ccccc3)c(=O)n2[C@@]1(C)C12CC3CC(CC(C3)C1)C2 5845471 HHGMZZJKEWJEKB-OMNSLKQQSA-N 499.699 5.678 0 40 JKAB CCCCCCOc1ccc(-c2ccc(-c3noc(-c4ccc(CCCCCC)cc4)n3)cc2)cc1 6472158 FUEROFLRGJKARN-UHFFFAOYSA-N 482.668 9.153 0 40 JKAB COc1ccc(/C=C\C(=O)Nc2ccc3oc(-c4ccc(OC)c(Br)c4)nc3c2)cc1 8440097 BZGFSAVHSMKKTJ-XGICHPGQSA-N 479.330 5.926 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 8442617 QHHUMTMWLBXVNP-YGJVYZRNSA-N 463.569 6.070 0 40 JKAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc23)cc1C 8595379 YIOWYWBCNLUSTO-LJAQVGFWSA-N 499.636 5.345 0 40 JKAB aggregator CCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 8596166 XJVHVSHLQXQTPT-UHFFFAOYSA-N 484.637 5.627 0 40 JKAB CCOc1ccc(C2=NN(c3nc(-c4ccc(OC)cc4)cs3)[C@](O)(C(F)(F)F)C2)cc1 8711514 KHADCPAJKIPPNL-OAQYLSRUSA-N 463.481 5.083 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3ccco3)C2)cc1 8769486 MPDZVYJQCYPGFL-VWLOTQADSA-N 480.955 6.908 0 40 JKAB O=C(Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1)c1sc2ccccc2c1Cl 8781028 IUELNABSSMBVFR-UHFFFAOYSA-N 473.768 7.922 0 40 JKAB Nc1c(C(=O)Nc2ccc(Oc3ccccc3)cc2)sc2nc3c(c(-c4cccs4)c12)CCCC3 8837433 JXUILEJPLVGWRO-UHFFFAOYSA-N 497.645 7.530 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1 8893121 KEIGVYFBIBHLNI-UHFFFAOYSA-N 496.057 6.778 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)COc3ccc(Br)cc3)sc2c1 8903272 MWUMEHSFURZDBS-UHFFFAOYSA-N 463.353 5.033 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4cc(Cl)cc(Cl)c4OC)ccc3o2)cc1OC 8903857 OALDAKCEGLZTQX-UHFFFAOYSA-N 473.312 6.080 0 40 JKAB Cc1ccc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c1 8923660 ZAHGIVYTVGQUQY-VWLOTQADSA-N 454.353 5.618 0 40 JKAB C[C@H](NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F)c1ccccc1 8926506 ZRCDCKCSEOJNMB-VUCTXSBTSA-N 483.321 6.341 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2F)CC1)c1ccccc1 9063504 UFLWDASBSCTEMP-HXUWFJFHSA-N 459.565 5.167 0 40 JKAB CCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc(Cl)cc3)n2)cc1 9113600 MFCZYPUWKIUORD-DHZHZOJOSA-N 485.009 5.620 0 40 JKAB C=Cc1ccc(CSc2nc(-c3cccc(C)c3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116444 PGHALSFUTCDRQG-UHFFFAOYSA-N 467.594 6.280 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)c(Cl)c2)on1 9125439 GYJWHPPNPGHFMH-UHFFFAOYSA-N 486.956 5.195 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)cc1 9144603 BAWKOQGIQIIVJQ-UHFFFAOYSA-N 479.005 6.740 0 40 JKAB Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)ccc2o1 9189836 KTGVJPZJLYQOOL-UHFFFAOYSA-N 459.615 6.223 0 40 JKAB Cc1cc(Nc2ncc(F)c(Nc3ccc(Br)c(C)c3)n2)ccc1Br 9236160 BRYZVBZCBBOVGX-UHFFFAOYSA-N 466.152 6.245 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)cc3N2)cc1OC 9410748 VLVLQFPYCSRKJP-VGOFRKELSA-N 486.494 5.154 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)cc1 9416317 FQVBMGHATWIMRH-UHFFFAOYSA-N 482.609 5.940 0 40 JKAB OCCNc1nc(SCc2ccccc2)nc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 9457157 FIGZNDSPBZWRBP-UHFFFAOYSA-N 484.650 6.092 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 9465313 IEQHIVWHSVVSOP-MRXNPFEDSA-N 461.978 5.053 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(Oc4ccccc4)cc3)o2)c(OC)c1 9494790 BBMLGAQBZSDCMM-INIZCTEOSA-N 477.542 5.665 0 40 JKAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c1 9494962 HJPSXGABVWCJBP-UHFFFAOYSA-N 471.991 5.119 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c2ccccc2S1 9581019 AVEZLDINSMQABQ-IBGZPJMESA-N 487.654 5.398 0 40 JKAB Clc1ccc(OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)cc1 9583856 XKHLENYDTSRUOC-VWLOTQADSA-N 490.950 6.796 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(SCC(=O)Nc3cccnc3Cl)nc3ccccc3c2=O)cc1 9632811 NBRJNQCLWRJGMB-MRXNPFEDSA-N 479.005 5.678 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)c(C)n1Cc1ccccc1 9666818 HOCALVPLHKYCDN-QHCPKHFHSA-N 461.543 5.024 0 40 JKAB CCOc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccccc4Cl)c(C)oc3c2)cc1 9779473 CBWAORGICZFFAA-UHFFFAOYSA-N 463.917 5.838 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21 9805868 NZQUSGQSOJPDMI-UHFFFAOYSA-N 472.564 5.021 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(NC(=O)c4ccco4)cc3)ccc2C)c1 9834306 GVRVSELRGVPGAW-UHFFFAOYSA-N 489.553 5.202 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(F)cc2)cc1 9949983 DOAMPWALNFXQBI-SFHVURJKSA-N 495.624 5.277 0 40 JKAB COC(=O)C1=NN(c2ccccc2Cl)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 9971668 HSTQLJAEZMRPIG-XMMPIXPASA-N 462.962 5.434 0 40 JKAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3ccccc3Cl)o2)CC1 10010481 ULYRJTHJPAMLBV-UHFFFAOYSA-N 458.345 5.174 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(-c2ccc(Br)cc2)o1 10313169 UQLFYNIDMSOEQU-UHFFFAOYSA-N 476.330 5.286 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)CCCS(=O)(=O)c4ccccc4)n3)oc12 10750790 AIDJQUZRAQYDMV-UHFFFAOYSA-N 470.572 5.148 0 40 JKAB CCOc1cccc2c1O[C@H](c1cc(OC)c(OC)c(OC)c1)N1N=C(c3cccs3)C[C@@H]21 12196458 JFUHRMJWIJPZFV-AVRWGWEMSA-N 466.559 5.415 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)cc1 12478755 OXIMJQPBBIWRQO-AREMUKBSSA-N 492.572 5.142 0 40 JKAB CCCN(C(=O)c1ccc(-c2ccccc2)cc1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1 12493047 LTZYYLRYHGHLLL-UHFFFAOYSA-N 489.597 5.955 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC=C(c2ccccc2)CC1)c1ccccc1Cl 12569700 ACLDULGCODEJFI-MHZLTWQESA-N 483.999 5.478 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 12618004 QNRBFWGZQWPMCN-KDURUIRLSA-N 452.599 5.209 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)n2)cc1 12630865 QJGOWDHJFHOOAW-QHCPKHFHSA-N 455.583 5.352 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)c2)c1 12631236 WTQLKSCMTAVJPW-VWLOTQADSA-N 498.048 5.016 0 40 JKAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)N1CCC[C@H]2CCCC[C@H]21 12640953 CTFQYEMNOSQQKT-DENIHFKCSA-N 480.609 5.259 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n2CCc2ccccc2)cc1 12660922 LEAUWVSZSSGMHV-BGYRXZFFSA-N 464.635 5.078 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O 12750258 MPPYPMRPKBHDCZ-SANMLTNESA-N 497.064 5.131 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1c(C)cc(C)cc1Cl)CC2 12864693 JJFDAYTVUUVCKD-HHHXNRCGSA-N 464.993 5.560 0 40 JKAB COc1cc(C(C)=O)ccc1COc1ccc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1OC 13096363 ZWPMQUHQKYYQGS-QRVIBDJDSA-N 471.509 5.138 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N[C@H]1CCCc2ccccc21 13115025 XFLHCVPIAXASHO-KKSFZXQISA-N 483.037 5.520 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3C)cc2)cc1 13129416 KGKYYBKYAXBBOG-UHFFFAOYSA-N 494.613 5.613 0 40 JKAB CCc1sc2nc(S[C@H](C)C(=O)N3CCC(C)CC3)n(-c3cccc(OC)c3)c(=O)c2c1C 13139590 AXDLXLSEQUHGLW-QGZVFWFLSA-N 485.675 5.066 0 40 JKAB COc1ccc(-n2c(SCC(=O)N[C@@H]3CCCC[C@H]3C)nnc2-c2ccccc2)cc1Cl 13141820 XEUXJQWZWKEYFV-OXQOHEQNSA-N 471.026 5.383 0 40 JKAB CCc1ccc(NC(=O)CN(c2cccc3ccccc23)S(=O)(=O)c2ccc(C)c(C)c2)cc1 13145616 KETVXBDIVNAVJA-UHFFFAOYSA-N 472.610 5.853 0 40 JKAB CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 13668505 UEIKKAURZZCECX-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB CC(C)CC[C@]1(CCNC(=O)C[C@H](c2ccc(OC(C)C)cc2)C(C)C)CCOC(C)(C)C1 13815790 QLJFTIQGFQFREN-WNJJXGMVSA-N 459.715 7.121 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)cc1C 13980894 JOGKXNOJPRQUFG-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)c3)oc2c1 14270661 IHCGRCQJCGBTIJ-UHFFFAOYSA-N 456.354 6.237 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)c(Cl)c1 14271551 DVLJEIQGFMOQKJ-LBPRGKRZSA-N 464.056 5.087 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)COc3c(Cl)c(C)c(Cl)c(C)c3Cl)cc2)CC1 14279275 KDAHEZFIKQNJLE-UHFFFAOYSA-N 498.838 5.340 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1nc(-c2cccc3ccccc23)cs1 16194595 HIABRRSVNYJGFL-MDZDMXLPSA-N 455.366 6.931 0 40 JKAB COc1cc(CNCCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 16195451 GRQZJZQMYKSZCG-UHFFFAOYSA-N 460.799 6.022 0 40 JKAB O=C(NCCN(C(=O)Nc1cccc2ccccc12)c1ccccc1)Nc1cccc2ccccc12 16487790 ZQLQVVGEEIEQQM-UHFFFAOYSA-N 474.564 6.853 0 40 JKAB CCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1 16688602 CRIGWBYIGMURAA-FRYXCQQQSA-N 498.505 7.121 0 40 JKAB CC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C)c(NS(=O)(=O)c3ccc(F)cc3)cc12 16779597 FGUJAALJXQXOLT-UHFFFAOYSA-N 450.535 5.698 0 40 JKAB Cc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(Cl)c(C)c3)CC2=O)c1 16902548 IBHUQKLPUCGMJX-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1Cl 19820262 UASUVGQBYNBUAV-DHIUTWEWSA-N 459.933 5.005 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 19893702 HAPIXMXCAHGXFO-GMAHTHKFSA-N 469.766 6.353 0 40 JKAB COc1ccc(-c2c(C)nn3c2ncc2c(=O)n(-c4ccccc4C(F)(F)F)ccc23)cc1 19962644 VCBSDBQBFQEVSR-UHFFFAOYSA-N 450.420 5.036 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 20045646 WVDKTKNPCMATPJ-LSYYVWMOSA-N 493.072 6.631 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 20110611 GCEQWSYICAYANT-SFHVURJKSA-N 487.021 5.196 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc4c5c(c3o/c2=N\c2ccc(C(N)=O)cc2)CCCN5CCC4)cc1 20237190 SJCUCVKTAPXCRR-MEIHLTSWSA-N 492.579 5.024 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N[C@H]2CCCC[C@H]2C)c2ccccc23)cc1 20355967 ICCBTPDZCPLOEC-UTKZUKDTSA-N 463.607 5.224 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20456329 MJXHTAPKRMMWAQ-UHFFFAOYSA-N 480.655 5.547 0 40 JKAB CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)c1ccccc1 20492829 DHSREPCIBSQQBF-QHCPKHFHSA-N 497.488 5.439 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)c4cccc(I)c4)cc3n2)cc1 20610474 FCTFZLKEAQVDGP-UHFFFAOYSA-N 482.325 5.401 0 40 JKAB O=C(Nc1nc(-c2ccccc2Cl)c(-c2ccccc2Cl)s1)[C@@H]1CCS(=O)(=O)C1 21588549 ULDBOGIDXKDCSS-GFCCVEGCSA-N 467.399 5.157 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1cccc(Br)c1 22710139 MLLYOAYSVDADQW-QHCPKHFHSA-N 474.358 5.788 0 40 JKAB Cc1ccc2nc(-c3ccc(N4C(=O)CS[C@@]45C(=O)N4CCCc6cccc5c64)cc3)sc2c1 22741071 YFHHHKQKSNMWPI-MHZLTWQESA-N 483.618 5.497 0 40 JKAB COc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)C3c4ccccc4Oc4ccccc43)nc12 22893943 CNYGXTXGPISEIG-KRWDZBQOSA-N 472.566 5.755 0 40 JKAB Cc1nc2sc([C@@H](c3ccc(Cl)cc3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1 23156971 MWXKEQRATKFLCY-LJQANCHMSA-N 474.417 5.023 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1cc(F)ccc1Br 24382581 SVLRBMUBHSHOMU-UHFFFAOYSA-N 464.766 5.375 0 40 JKAB O=C(NCc1ccc(C(=O)N2CCCC2)cc1)c1cc(-c2ccc(F)cc2)nc2ccccc12 24745862 UWFHTYGOKLWZEE-UHFFFAOYSA-N 453.517 5.207 0 40 JKAB COC(=O)CCCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 30952946 FZBDNNGFYYXWNP-UHFFFAOYSA-N 470.660 5.932 0 40 JKAB Cc1cc(NC(=O)CSc2ccc(Cl)cc2)ccc1NC(=O)c1cc2ccccc2o1 32111913 BJXPVGMPYOFONQ-UHFFFAOYSA-N 450.947 6.378 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc(Br)cc1 32692528 HINKPBLZBQEXTP-UHFFFAOYSA-N 464.388 6.237 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccco1)NCc1ccc(Cl)cc1 32741815 VRDQPDONIJGRHW-UHFFFAOYSA-N 477.977 5.130 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 32929384 QWWXEWKGJLDCFN-RUZDIDTESA-N 488.418 7.605 0 40 JKAB O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1ccccc1C(F)(F)F 33174823 VGRNDLSEJGTRMB-UHFFFAOYSA-N 452.889 5.492 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)cc1 33745290 DRFKBNKBOHDDRP-UHFFFAOYSA-N 457.343 5.780 0 40 JKAB CCc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)SC2=S)cc1 35039498 GGGQJMWEPYIFGV-HZHRSRAPSA-N 466.027 6.887 0 40 JKAB CN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1F)C(c1ccc(C(C)(C)C)cc1)=N2 35397150 JCARBRXVBASOBI-UHFFFAOYSA-N 484.616 5.257 0 40 JKAB CC(=O)O[C@@H]1CC(=O)[C@H](C)[C@@](C)(/C=C/C(C)=C/Cc2c(O)c(Cl)c(C)c(C=O)c2O)[C@@H]1C 38471419 ACSLMZYXJATICN-HAOLPTDJSA-N 462.970 5.100 0 40 JKAB COc1ccc(-c2nc(Cn3c(C)cc(C)c(-c4nc(-c5ccccc5)no4)c3=O)c(C)o2)cc1 38652820 KTACLYCVUMOPTG-UHFFFAOYSA-N 468.513 5.202 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNCc2cccnc2)cc1Cl 40739761 GEMGCFMORKUEJX-UHFFFAOYSA-N 452.179 6.020 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1cccs1)Nc1cccc(C(F)(F)F)c1 46022241 PKHIBROSBXXPKJ-UHFFFAOYSA-N 465.566 6.391 0 40 JKAB Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c1 59294502 XJEPXEUPIDCKMS-BMRADRMJSA-N 481.577 6.034 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2nc(SCc3ccccc3)sc2c1 59489686 ALNQBKTWXDXOOH-UHFFFAOYSA-N 452.560 6.542 0 40 JKAB CCOc1ccccc1NC(=O)Nc1ccc(Cn2cnc(-c3nc(-c4ccc(F)cc4)no3)c2)cc1 64859833 SKZDBLAHRZTNPT-UHFFFAOYSA-N 498.518 5.830 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccsc3c2=O)c1 67216841 ZWAOZMWNOSJSOA-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB Cc1c(Br)c(N)c(Br)c2nc(-c3ccc(Br)cc3)oc12 73639517 JRMVEXOQJUEGMT-UHFFFAOYSA-N 460.951 5.673 0 40 JKAB COC(=O)c1ccoc1COc1cccc2c1N(C(=O)c1ccc(Br)s1)CCC2 83897534 CECRSAMZCZUEQM-UHFFFAOYSA-N 476.348 5.062 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)C(F)(F)F)[C@H](c4ccccc4)C3=C(O)C2)cc1 102646904 XJXDSCRAQFSNIR-NIYFSFCBSA-N 492.497 6.808 0 40 JKAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N(Cc1ccccc1)Cc1ccccc1 107590657 BUVADPRZAIACLB-MUUNZHRXSA-N 498.648 5.470 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)[C@H]2O 118916167 DAWZZEGVIPPTIP-OPSOPBOJSA-N 462.552 6.263 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@@]21C 118923366 CHGXNBNSBAPZDU-MHXBIVLNSA-N 482.671 8.502 0 40 JKAB CCc1ccccc1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 147724439 XMFHXYOOHDYZNQ-UHFFFAOYSA-N 456.995 5.040 0 40 JKAB Cc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)Cc2ccc(Cl)cc2)cc1 222846264 BBHOZZIFBVXHDP-IBGZPJMESA-N 469.412 5.578 0 40 JKAB C[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 222910706 ULCIXYWJQJFUNY-LJQANCHMSA-N 483.033 5.292 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 222932594 WRFMKDIHQBTGIF-MRXNPFEDSA-N 499.866 5.974 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 223328119 IMTSNUABYGXPOK-SFHVURJKSA-N 465.421 5.323 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1C(C)C 223356196 AZOXQPNVZQQPRW-VWLOTQADSA-N 498.711 7.073 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccco1 223359934 FROWCSDNJIDEFD-CLJLJLNGSA-N 450.567 5.791 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223409482 VLAVIVKQLONVLD-DEOSSOPVSA-N 489.830 6.443 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1C 223440579 HFTNUZXBPPUXMV-NGOKVRLYSA-N 493.072 6.530 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 223535499 WAZPJKLPZVRWNX-CUNXSJBXSA-N 493.047 5.582 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)cc1 223676335 SJLLCJHSWCTADC-VWLOTQADSA-N 483.439 5.621 0 40 JKAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NC2CCCC2)cc1 223812966 VJBVLMPRLZSSKL-QFIPXVFZSA-N 497.639 5.365 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 223874794 DWJYPCWQWWBZBK-DHIUTWEWSA-N 482.392 6.531 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223883282 AOXFQVUMVFTIPI-NRFANRHFSA-N 469.840 5.913 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223953888 SACKONGVQSQUEE-MRXNPFEDSA-N 465.421 5.223 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 223966907 SEKDRBAGGIJFSF-GOSISDBHSA-N 477.432 5.465 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224021583 YQPAWMGFQYSUIG-RUZDIDTESA-N 466.984 5.188 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccc(Cl)cc1 224158860 ZYIJSFJTLOUGEE-UHFFFAOYSA-N 470.274 6.852 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c1 224172052 FERPOIHIUWRXQY-SFHVURJKSA-N 481.489 5.725 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 224200436 NVEPERUJAODDCI-SANMLTNESA-N 495.088 5.740 0 40 JKAB Cc1cccc(CN(C(=O)CCSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224228359 BBAKAPICNDLECY-HHHXNRCGSA-N 488.697 6.032 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(CC)cc1 224276449 IMVUWSOKJSIYGZ-MHZLTWQESA-N 493.047 5.448 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COc1cccc(C)c1 224389030 FFNVIEXGKLEKNU-UHFFFAOYSA-N 487.983 7.671 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 224478568 FIGHJVUMQLLBQD-IBGZPJMESA-N 473.853 5.682 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 224489435 PCFVPSNUHQPMJP-JOCHJYFZSA-N 481.851 6.056 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1COc1ccccc1C(C)(C)C 224512183 GKYOTLJSCOBMEX-UHFFFAOYSA-N 463.574 6.231 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 224565562 TYOMEPUDUAYNHS-HSZRJFAPSA-N 477.432 5.411 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224690721 RPDADRDWUGFWLU-HSZRJFAPSA-N 479.448 5.732 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Br)cc1 224779430 FPEDOTBFBYTPTD-MRXNPFEDSA-N 497.886 5.279 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224810914 BDRIZNCMJKWMMY-LJAQVGFWSA-N 484.640 5.245 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 224938614 NNQMRBLVESXNNQ-HHHXNRCGSA-N 460.618 5.361 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224952404 DZOAUEJREMGSFJ-UHFFFAOYSA-N 487.275 7.042 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 225248730 MXEPWNWSXFSLAS-DLBZAZTESA-N 467.462 5.726 0 40 JKAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)c3ccc(Cl)cc3Cl)cs2)cc1 225250595 YOKAZSDVAPAQPP-YBFXNURJSA-N 478.426 6.390 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225281621 JNHIGGQFCUNXOB-KGLIPLIRSA-N 490.258 6.175 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 225300860 NSJHECHRHZDVGC-ZWKOTPCHSA-N 465.421 5.484 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 225309614 XWXKLGJRUVQDTE-HKBQPEDESA-N 498.711 6.607 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1 225335422 GBZVZVKEXIMOIR-WOJBJXKFSA-N 474.449 5.870 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1 225350152 YUDKXSRGGUPXDK-IZZNHLLZSA-N 454.599 5.837 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 225461302 FJJGWZXREPGTMH-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3Cl)n2)cc1 225536213 FSJVFKDWWGVPAP-UHFFFAOYSA-N 490.972 5.449 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 225587206 DAJBMWYCVHOULD-HRAATJIYSA-N 467.462 5.808 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(Cl)cc1 225633249 IJZPHAUSCLSLTQ-OAHLLOKOSA-N 487.880 6.071 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225917374 UGKDVWLMGPQXEQ-BGYRXZFFSA-N 490.677 5.306 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225934943 RQVKEFOZABIMLC-OALUTQOASA-N 487.117 5.479 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C(C)C)cc2)c1 225940835 DANJNFLYAKZBLW-UHFFFAOYSA-N 464.631 5.299 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2cccs2)N3)C1 245227333 CIQCHBQMFZXTHL-WJCLWAKDSA-N 452.546 5.646 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)cc(C)c2nc1O)C[C@H]1CCCO1 253500393 JHQUTYYNFHTTEN-RPBOFIJWSA-N 492.668 5.571 0 40 JKAB Cc1cccc(Oc2nccnc2C2CCN(C(=O)c3cccc(Cn4ccnc4C)c3)CC2)c1 257200830 AFBHLFFLNBOQQC-UHFFFAOYSA-N 467.573 5.150 0 40 JKAB CN(C)CCOc1cccc(C(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)c1 257206360 BDAKAWXLTKUJQW-HSZRJFAPSA-N 486.538 5.403 0 40 JKAB COc1cccc(Nc2ncccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccnc4[nH]ccc24)C3)c1 257235458 GXYXZMVWOBBLTL-VXKWHMMOSA-N 467.573 5.336 0 40 JKAB Cn1cc(CCCc2nc(N3CCC[C@@H]3c3cccc(F)c3)ncc2C(=O)O)c2ccccc21 257265856 MAQMMLNUTJBGSG-XMMPIXPASA-N 458.537 5.322 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1C[C@H]1CCCO1 260914292 GFSSWMPECPMHKF-RTOPAQNCSA-N 474.413 5.800 0 40 JKAB O=C(Nc1ccccc1F)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Cl)ccc21 408577582 IQDVUODTABBKFD-UHFFFAOYSA-N 485.302 5.048 0 40 JKAB O=C(Nc1cccc(F)c1)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Cl)ccc21 408578066 KFDNFVLHJADNCK-UHFFFAOYSA-N 485.302 5.048 0 40 JKAB CCc1ccccc1NC(=O)C(=O)Nn1c(C(=O)Nc2cc(C)cc(C)c2)cc2cc(Cl)ccc21 408579102 MPRIIBBVICUXPY-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB COc1cccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 408581384 SRRBQVVPYVFKNH-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)N1CCCCC1 408586770 BRWPPIBBJIXYOM-UHFFFAOYSA-N 461.893 5.177 0 40 JKAB Cc1c(/C=C(\Sc2nc3ccccc3o2)C(=O)O)c2ccccc2n1Cc1ccccc1F 408634961 VVSWQZLGASJZBX-OYKKKHCWSA-N 458.514 6.496 0 40 JKAB CC[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3ccc(C)c(C)c3)cc2)C1)C(=O)c1ccccc1 408638607 STNJMXVBHQIPOR-ATIYNZHBSA-N 471.553 5.653 0 40 JKAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)cc1 408641097 JREQTPOSVXJPFQ-NRFANRHFSA-N 452.510 5.632 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(F)cc1)Nc1ccc(Oc2ccccc2Cl)cc1 408645080 JIWMTSWWAZUTIQ-UHFFFAOYSA-N 484.911 5.562 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc1 408646012 NGOKRNUFKQQEFJ-FQEVSTJZSA-N 490.556 5.017 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc4ccccc34)c(C)c2)cc1C 408674565 AMTAVYNRASBUKJ-UHFFFAOYSA-N 474.582 5.583 0 40 JKAB CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408688778 XLTAZBRIQGKGDD-RAWLKHAVSA-N 498.582 5.898 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(C)cc3C)nn2-c2ccc(Br)cc2)c1 408694333 JDBJLPBBVJXEER-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2ccc(Cl)c(Cl)c2)c1 408696450 AAQMZWQMHSIVBC-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(F)cc2)c1 408697010 DOMOIXBGFZKEPL-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 408860800 FJJCQOQVDRJQIX-UHFFFAOYSA-N 494.104 5.321 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1c1ccccc1Cl 409067050 IZIZFFVGBHIJCL-XYGWBWBKSA-N 471.965 7.313 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2C)C1=O 409175171 QYSOIKXTSXTCJM-XDHOZWIPSA-N 489.391 5.221 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(OCC(=O)O)cc2)cc1 409175973 GMTVPBBJTZCAPD-LJAQVGFWSA-N 478.548 5.824 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C1=O 409236568 SWABDWLNWGHVNX-DEDYPNTBSA-N 498.029 5.647 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O 409353605 OBPKVKMVKBUQRK-LPYMAVHISA-N 451.931 5.811 0 40 JKAB CCC[C@@H](C)NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 409409605 IRHXCGBDACYQBH-OAQYLSRUSA-N 466.603 5.287 0 40 JKAB CCn1cc(C(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)c2ccccc21 643555813 CUHVPWRTTOSTSN-UHFFFAOYSA-N 487.644 5.195 0 40 JKAB Cc1nc(CC(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)cs1 643569765 CZVGEXDLWLIOQN-UHFFFAOYSA-N 481.706 5.120 0 40 JKAB O=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccc(C(F)(F)F)cc1)CCOCCO2 643583211 YNNDQORCMIBTNO-UHFFFAOYSA-N 485.502 5.406 0 40 JKAB O=C1C[C@@H]2CCN(C(=O)COc3ccccc3)C[C@@H]2CCOc2ccc(-c3ccccc3)cc2N1 1534646228 DZWHOJPIEKSQNY-ZEQRLZLVSA-N 470.569 5.008 0 40 JKAB O=C(NC[C@H]1CCC2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)CO1)OC1CCCC1 2056225091 BSNBQBJCLUYUEG-OAQYLSRUSA-N 454.533 5.135 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)cc1 661443 MJNGHPXDAPGRHE-UHFFFAOYSA-N 470.613 6.054 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3cc(Br)ccc3n2)cc1 685773 WEJYIDPIHCZQHJ-UHFFFAOYSA-N 475.342 5.996 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4)c(Cl)c3N2)cc1OC 867111 FYMJMZKYYHZENE-CRAIPNDOSA-N 494.901 5.144 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccccc2)cc1 877802 WHFAYKMFCXCVBK-UHFFFAOYSA-N 472.570 5.088 0 40 JKAB Cc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c(C)c1 884973 HZUMSOGTHBGTOH-UHFFFAOYSA-N 456.615 5.556 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3cccc(Cl)c3)cc2c1 924143 MEFLWEZMKSBXDY-OAQYLSRUSA-N 456.011 5.122 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 928712 NFMNSEZIAPXPME-UHFFFAOYSA-N 469.570 5.285 0 40 JKAB COc1cccc(NC(=O)CSc2ncnc3sc(C)c(-c4ccc(Cl)cc4)c23)c1 1094934 YNPPBHCWIBJEMS-UHFFFAOYSA-N 455.992 6.060 0 40 JKAB O=C1S/C(=C2\C(=O)N(Cc3ccccc3Cl)c3ccccc32)C(=O)N1Cc1ccccc1 1263079 ZSWJJFFVAWLUEI-DQRAZIAOSA-N 460.942 5.494 0 40 JKAB Cc1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)c1 1332171 KGLADWLVWTUQOK-VWLOTQADSA-N 454.505 5.259 0 40 JKAB O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)Nc1ccccc1N1CCOCC1 1332815 KWBZRXNDEKPELJ-UHFFFAOYSA-N 480.659 5.015 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cc1cccs1 1336068 LFEOJBXNWYKFNZ-XMMPIXPASA-N 470.635 5.710 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)Nc2ccc(F)cc2)cc1 1371326 WMABFARDLAWKJV-UHFFFAOYSA-N 459.521 5.527 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccccc4Cl)ccc3c2=O)c1 1904822 FEOGYRQTEFSQGD-UHFFFAOYSA-N 474.818 6.785 0 40 JKAB Cc1cccc(Oc2coc3cc(OCC(=O)Nc4c(C(C)C)cccc4C(C)C)ccc3c2=O)c1 1913237 XXAWYJUXWNHIQB-UHFFFAOYSA-N 485.580 7.158 0 40 JKAB O=c1c(Oc2ccccc2Br)coc2cc(OCc3ccc(Cl)c(Cl)c3)ccc12 1962914 FWFOHKLGXZOVQU-UHFFFAOYSA-N 492.152 7.234 0 40 JKAB biogenic Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)OCC(=O)c3ccc(Br)cc3)c2c1 2078766 ANHWGGLIAQHOGU-UHFFFAOYSA-N 488.381 6.629 0 40 JKAB Cc1cccc2c(C(=O)OCC(=O)c3ccccc3)cc(-c3ccc(Br)cc3)nc12 2078794 OUIQVSHKIPVCQS-UHFFFAOYSA-N 460.327 6.012 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CC[C@H](C)C2 2091805 RRZUGGIIIAACCH-LBPRGKRZSA-N 456.391 5.762 0 40 JKAB C[C@@H]1C[C@H](N(C(=O)c2cccc(F)c2)c2ccccc2)c2ccccc2N1C(=O)c1cccc(F)c1 2185897 SPFXXZACZWYOJP-NGOKVRLYSA-N 482.530 6.792 0 40 JKAB CC(C)(C)c1ccc(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 2336139 WCYKZWSHUWJTEM-UHFFFAOYSA-N 489.059 7.654 0 40 JKAB CCCCCCOC(=O)c1c(N)n(-c2cccc(Br)c2)c2nc3ccccc3nc12 2397110 JMTWAYUQVZHBTH-UHFFFAOYSA-N 467.367 5.656 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nnc2-c2ccc(Cl)cc2)cc1 2446610 OOPLNVXSZCXXRC-UHFFFAOYSA-N 493.032 6.280 0 40 JKAB CCc1ccc(-n2c(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)nc3ccccc3c2=O)cc1 2626903 PLQLXSJFDLAHCH-UHFFFAOYSA-N 459.571 5.071 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)cc4)n2)Cc2ccccc2O3)cc1 2690410 JEDMQZZQHLRZSJ-UHFFFAOYSA-N 483.593 6.278 0 40 JKAB CC(=O)Nc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)cc1 2714482 LSZVRRDHPIVYPW-UHFFFAOYSA-N 453.933 6.443 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCc1ccc(Cl)cc1Cl 3256497 UAUBLKCPWLTLDQ-UHFFFAOYSA-N 498.288 5.624 0 40 JKAB C[C@H](OC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(Cl)cc1Cl 3296215 CSGITHYMOGHKJM-ZDUSSCGKSA-N 482.285 6.863 0 40 JKAB c1ccc(-n2c(Sc3ncnc4sc5c(c34)CCC5)nnc2[C@H]2COc3ccccc3O2)cc1 3341807 RQTBPSYYFUIMFV-LJQANCHMSA-N 485.594 5.424 0 40 JKAB O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccc(Br)cc2)nc2ccccc12 3434538 XMVPSZOGBGABCJ-UHFFFAOYSA-N 470.370 6.118 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CN3CCCCCC3)cc12 3628246 ILLZANSUCOVAMF-QHCPKHFHSA-N 464.606 5.040 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 3656111 LFRQSCABNHAUMZ-QHCPKHFHSA-N 496.346 5.950 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1 3865076 DQRWNVQUCUAZIB-JBOOKFRNSA-N 464.627 7.825 0 40 JKAB CCCCOP(=O)(OCCCC)[C@H](Nc1ccc(C)cc1)c1cc(Cl)cc(Cl)c1OC 4015171 CZWQGPGVDYUMTH-QHCPKHFHSA-N 488.392 8.248 0 40 JKAB Cc1ccc(Nc2c(-c3cc(Br)ccc3Cl)nc3ccc(Br)cn23)cc1 4793987 PFKPDNIEPZJTLL-UHFFFAOYSA-N 491.614 7.232 0 40 JKAB CN1CCC[C@H]1CCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccc(Cl)cc12 5105953 NXVAKNZKQLCDTC-HNNXBMFYSA-N 450.801 6.230 0 40 JKAB CC(C)(C)c1ccc(C(=O)N/C(=C/c2ccc(Br)cc2)C(=O)N2CCCCCC2)cc1 6075344 LPEQITYADVQQGE-PTGBLXJZSA-N 483.450 5.920 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)Nc3ccc(OC)cc3)cc2c1 6135017 HGJYKAPPJVEAEG-UHFFFAOYSA-N 480.678 5.030 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc2ccccc2c1 6297392 HAVGSLKUZROWJT-UHFFFAOYSA-N 469.591 6.252 0 40 JKAB COc1ccc(-c2c3c(nc4oc(C(=O)c5ccc(Cl)cc5)c(N)c24)-c2ccccc2CC3)cc1 6304148 ORTFAGSIFXXKBO-UHFFFAOYSA-N 480.951 6.736 0 40 JKAB CCOC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 8454440 BZJCEZWLZHOVFN-LEWJYISDSA-N 483.630 6.469 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCCCC3)cc21 8596443 SZSXUQUOZWCMLQ-UHFFFAOYSA-N 456.583 5.072 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3OC)CC2=O)cc1 8606601 CAIBPEDERASZAA-NRFANRHFSA-N 485.584 5.433 0 40 JKAB COc1cccc2c1O[C@H](c1ccc(OC(=O)c3ccccc3)cc1)N1N=C(c3ccco3)C[C@H]21 8717627 YQDIYJMKTNVAAP-YIXXDRMTSA-N 466.493 5.750 0 40 JKAB CC(=O)N1CCN(c2ccc(Oc3nc(C)nc4scc(-c5cccs5)c34)cc2)CC1 8747031 LXVNFGJEHIZIDA-UHFFFAOYSA-N 450.589 5.189 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)[C@H]2CC(=O)Nc3ccccc32)c1 8752133 IAKWJATYCFXFBS-SFHVURJKSA-N 456.420 5.571 0 40 JKAB CCc1cc(I)ccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 8835511 RIEAFPXDUGDPKM-UHFFFAOYSA-N 486.378 5.647 0 40 JKAB O=C1Sc2ccc(S(=O)(=O)Nc3cc4sc(=O)oc4c4ccccc34)c3cccc1c23 8859970 UOQAWTHOYDVHRM-UHFFFAOYSA-N 465.533 5.208 0 40 JKAB COC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 9075359 APJXEWRBXNEHCU-SANMLTNESA-N 489.000 5.823 0 40 JKAB CCCN(CCC)C(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238808 KALYUNLHRRRYAA-WOJBJXKFSA-N 456.015 5.006 0 40 JKAB Cc1ccc2c(=O)c(C(=O)c3cccc(Cl)c3)cn(CC(=O)Nc3ccc(C(C)C)cc3)c2n1 9268330 YWGAVMYQKJWYMJ-UHFFFAOYSA-N 473.960 5.351 0 40 JKAB O=C(Oc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccc5ccccc45)=NN32)cc1)c1ccccc1 9301887 OBWAIESSQOQMPR-CDZUIXILSA-N 496.566 7.301 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccccc2Cl)cc1 9309229 KYSAXCRFCKBLKX-UHFFFAOYSA-N 472.397 6.454 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)Cc3cccc4ccccc34)s2)c1 9365123 VKLSMCBQYXFXNE-UHFFFAOYSA-N 462.600 5.220 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CC[C@@H]5C=CC=C[C@@H]5C4)cc3)n2)cc1 9368457 IRPPFXMOGRMTIH-SIKLNZKXSA-N 491.638 5.124 0 40 JKAB O=P(OC1CCCCC1)(OC1CCCCC1)[C@H](Nc1ccccc1)c1ccc(Cl)cc1 9425283 OSHPFWMDTBWTIH-VWLOTQADSA-N 461.970 8.342 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 9435485 IVCRJIFTFVNVQU-LJQANCHMSA-N 484.637 5.627 0 40 JKAB CCOc1ccc(-n2c(SCc3cn4cccnc4n3)nnc2-c2ccccc2Cl)cc1 9441404 PTLDBLUGSNGCHR-UHFFFAOYSA-N 462.966 5.321 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc(C)cc2)cc1 9939530 OYJRUTSOQVMBSW-UHFFFAOYSA-N 483.593 5.793 0 40 JKAB CCOc1ccc(C(=O)[C@H](C)Sc2nnc(-c3cccc(OC)c3)n2Cc2ccco2)cc1 9953090 DBESRYCINYWELR-KRWDZBQOSA-N 463.559 5.357 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)N(C)[C@H](C)c2ccc(F)cc2)nnc1-c1cccnc1 9965861 FTPPDUQYTCXOOW-LJQANCHMSA-N 489.620 5.904 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cccs1 9967502 CZZVGBZDHLQOCK-SFHVURJKSA-N 478.643 6.049 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3c4ccccc4C[C@H]3C)ccc2Cl)c1 10112469 LCINMGNIFWOPBG-QGZVFWFLSA-N 454.979 5.349 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCCC4)cc3)cc2)cc1 10314616 VGBUEHVWJITQSU-UHFFFAOYSA-N 463.603 5.034 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2C)cc1 10360586 NMISSUWLSTVMDD-UHFFFAOYSA-N 484.621 5.947 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nc2scc(-c3cccs3)c2c(=O)n1C 10867280 QYHCZBFORUUPAR-JKSUJKDBSA-N 483.684 5.342 0 40 JKAB CC(=O)N[C@H](CC(=O)Nc1nc(-c2ccc(Br)cc2)c(C)s1)c1cccs1 11237267 RNOKJYCPOBMHME-OAHLLOKOSA-N 464.410 5.149 0 40 JKAB COc1ccc(CNC(=O)Cc2c(C)c3cc4c(-c5ccccc5)c(C)oc4cc3oc2=O)cc1 11867423 FNWGFKKTPHXNGA-UHFFFAOYSA-N 467.521 5.691 0 40 JKAB O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 12112485 OTUFHIOWMRGQIU-UHFFFAOYSA-N 484.002 5.294 0 40 JKAB COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCc3ccccc3)c3ccc(OC)cc3)n2)cc1 12176660 NGWGGZXDGBAQDD-QHCPKHFHSA-N 474.586 5.029 0 40 JKAB COc1ccc(CCN(C(=O)C2CCCCC2)c2nc(-c3ccc(F)cc3)cs2)cc1OC 12469352 ALORXPMHQOVUGJ-UHFFFAOYSA-N 468.594 6.122 0 40 JKAB COc1ccc2c(c1)C(c1ccc(OCc3ccccc3)c(OC)c1)=NNC(c1ccc(F)cc1)=N2 12497632 KKWLIOGYKYBEJH-UHFFFAOYSA-N 481.527 5.856 0 40 JKAB COc1ccc(C(=O)NCC(C)(c2ccccc2)c2ccccc2)cc1OCc1ccccn1 12523568 GEZUSPYJEPWRKF-UHFFFAOYSA-N 452.554 5.405 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCc2sccc2[C@H]1c1cccs1 12526320 UGXQZACCMLTOPP-QHCPKHFHSA-N 480.636 5.398 0 40 JKAB Cc1cccc(-n2c(SCC(=O)NCc3cc(C)c(O)c(C)c3)nnc2-c2ccccc2Cl)c1 12591340 GGNPISHRNCKMLJ-UHFFFAOYSA-N 493.032 5.627 0 40 JKAB COc1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2Cc2ccccc2OC)cc1 12624553 IYQZFNJYXANXDZ-PNHLSOANSA-N 471.409 6.821 0 40 JKAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3C=C12 12661711 VIDORUDOYZRQID-IHZKMLDFSA-N 499.695 5.949 0 40 JKAB biogenic CC(C)(C)c1cc(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)n(-c2ccccc2)n1 12675949 YBRMUYRPXGEGME-UHFFFAOYSA-N 498.008 5.516 0 40 JKAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N1c2ccccc2SC[C@H]1c1ccccc1 12768146 BUTPBLHSACUMST-HKUYNNGSSA-N 484.672 5.101 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1nsc(Cl)c1Cl)C1CCCCC1 13027196 FKMCFGRRUMGLQQ-HXUWFJFHSA-N 498.451 6.164 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1C 13038180 YLXKOELORFEOHM-UHFFFAOYSA-N 485.621 5.468 0 40 JKAB CSc1ccc2c(c1)N(C(=O)CN1CCN(c3cccc(C)c3C)CC1)c1ccccc1S2 13041144 IERPAWDNZRTQPV-UHFFFAOYSA-N 475.683 5.977 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc(Cl)c5cccnc45)c23)C1 13063229 BCOYIPAMVORHQT-HNNXBMFYSA-N 481.021 5.642 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(C[C@@H]2CCCO2)c2nc(-c3ccc(Cl)cc3Cl)cs2)c1 13071999 WDDDTAACRLKHPB-SFHVURJKSA-N 491.440 6.325 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N(Cc2ccccc2)c2ccccc2)c1 13129226 OCMRZFQELJJLRH-UHFFFAOYSA-N 491.012 6.012 0 40 JKAB Cc1cccc(-n2c(SCCSc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1C 13148279 ARYYCFIGPYQGRC-UHFFFAOYSA-N 486.584 6.906 0 40 JKAB O=C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 13163666 BWYFMFKZWCBNIR-UHFFFAOYSA-N 491.035 5.448 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498511 TXZHBWUEHXXEEH-DEOSSOPVSA-N 476.650 5.399 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499557 XXCNFTRKFNSBOA-XMMPIXPASA-N 492.693 5.882 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500942 OEQUAURUCNZEDQ-JOCHJYFZSA-N 478.666 5.573 0 40 JKAB O=C(CSc1nc(-c2ccccc2F)nc2nc[nH]c12)Nc1c(Cl)cc(Cl)cc1Cl 13561667 UDNNHZBKXIWINI-UHFFFAOYSA-N 482.755 5.850 0 40 JKAB COCCn1nnnc1[C@H](c1ccc(C(F)(F)F)cc1)N(CCc1ccccc1)Cc1ccccc1 13561794 SJNCMFGXMPGMHF-VWLOTQADSA-N 495.549 5.173 0 40 JKAB Cc1cc(OCC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)ccc1Br 13628168 KOKMXYYDAHECER-UHFFFAOYSA-N 495.417 6.325 0 40 JKAB CC[C@@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)N(c1cccc(Cl)c1)S(C)(=O)=O 13712845 UCPBDZJCYRYYAB-QFIPXVFZSA-N 484.021 5.651 0 40 JKAB COc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)cc1 13775612 IEEDKELFULDVCX-NMMPKTIBSA-N 459.567 5.833 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1 13842394 MXILMAZHMPVNGS-UHFFFAOYSA-N 479.631 5.372 0 40 JKAB O=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 13946239 AHQMWLOWFMTWFF-UHFFFAOYSA-N 473.253 5.772 0 40 JKAB Cn1nc(C2CC2)c2c(C(=O)Nc3cnn(Cc4cccc5ccccc45)c3)cc(C3CC3)nc21 13960936 LPHLJQABDQJIFH-UHFFFAOYSA-N 462.557 5.373 0 40 JKAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 14117358 WUINSKMGOLJKAO-UHFFFAOYSA-N 493.658 5.657 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)CSc3nnc(-c4cccnc4)o3)sc3c2CCCC3)cc1 14141882 RIWIDRDQGAGJAM-UHFFFAOYSA-N 490.610 5.342 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2cccc(Oc3ccccc3)c2)NC(=S)N1 14170930 TUNUKVOBMHKXKR-JOCHJYFZSA-N 483.515 5.929 0 40 JKAB O=C(NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1)c1ccc(Cl)c(Cl)c1 14273817 LJNOXJYVFRQCOA-UHFFFAOYSA-N 484.364 6.119 0 40 JKAB Cc1nc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1Br 14275588 WZDRSURWVUDODD-UHFFFAOYSA-N 485.190 5.846 0 40 JKAB CCCCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(C)cc(C)cc1C 14414728 LBPSGQWQAROTMG-UHFFFAOYSA-N 471.450 5.026 0 40 JKAB CSc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1 15229285 OLZSZUASJXFCSX-NDEPHWFRSA-N 450.607 7.083 0 40 JKAB O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1cc(Cl)ccc1Cl 16450647 LJLAIYYJGLZEIS-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB NS(=O)(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 16492571 QOYHUXQZNDKGKH-UHFFFAOYSA-N 463.582 5.612 0 40 JKAB CCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCCC)cc4)nn3c2=O)cc1 16736223 SKARYWBRYWZJRD-CLCOLTQESA-N 477.630 5.504 0 40 JKAB Cc1cc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)ccc1Cl 16903275 OYESZBQPYOSCPT-NQIIRXRSSA-N 493.966 5.098 0 40 JKAB O[C@H](CSCc1cccc(C(F)(F)F)c1)[C@H](O)CSCc1cccc(C(F)(F)F)c1 19626900 INSPSULZDGOIIL-QZTJIDSGSA-N 470.500 5.613 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)cc1 19856066 GETGDGRBFSABHO-UHFFFAOYSA-N 462.493 5.232 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(C)cc2)cc1 19856838 DIPXMDVJFWWYGE-UHFFFAOYSA-N 495.453 5.858 0 40 JKAB Clc1ccc(C(c2ccc(Cl)cc2)N2CCN(CCCc3c[nH]c4ccccc34)CC2)cc1 20032646 DNDVSDJIYJJIIE-UHFFFAOYSA-N 478.467 6.815 0 40 JKAB CSc1nc(N2CCCC[C@@H]2C)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20389289 JHAMBBUMRVROFH-HNNXBMFYSA-N 499.706 5.028 0 40 JKAB COc1ccc(C2=NC3(CCN(C(=O)Nc4cccc(Cl)c4C)CC3)N=C2SC)cc1 20578525 IIJXGUFRWUIFFU-UHFFFAOYSA-N 456.999 5.245 0 40 JKAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3)ccc21 20765853 ZZLQLOXDUJMDDY-UHFFFAOYSA-N 484.577 5.873 0 40 JKAB Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNCCc1ccccc1 20806222 UYDZUIFXHKWQKW-NDEPHWFRSA-N 460.621 6.477 0 40 JKAB CCCCC(=O)Nc1ccc2nc(SCc3cc(=O)n4c5c(sc4n3)CCCC5)sc2c1 20984431 UREKOAHUKZAJMK-UHFFFAOYSA-N 484.672 5.666 0 40 JKAB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 21124488 NEXQJBSFDRMUOJ-UHFFFAOYSA-N 456.314 5.672 0 40 JKAB Cc1nc(Nc2ccc(F)cc2)sc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 22246070 MLWHQUALOLEBMZ-UHFFFAOYSA-N 465.937 6.471 0 40 JKAB Cc1ccc(O)c(NCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 22442999 NVYQVXULNKIDMV-UHFFFAOYSA-N 451.561 5.188 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1 22573012 QSRNSIQAPGUNER-UHFFFAOYSA-N 463.994 5.498 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccc2ccccc2c1 22710040 OVVAVBJGPZPCPZ-UHFFFAOYSA-N 474.010 6.897 0 40 JKAB CCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)CCCSc3ccccc3)sc2c1 23006591 KVIUYTMVJSYHFR-UHFFFAOYSA-N 499.702 5.323 0 40 JKAB CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1c1nc2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2n1 27024370 BRRKSNNYCBNYQL-CHBQCGQPSA-N 492.815 5.671 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccccc3)[nH]c3ccccc23)cc1 27489054 LEFGFFFQXJTUKX-SSEXGKCCSA-N 471.560 6.327 0 40 JKAB COc1cccc(CSc2nnc(Nc3cccc(Cl)c3Cl)c(=O)n2-n2cccc2)c1 28534808 XWLXTOCFTJVFCK-UHFFFAOYSA-N 474.373 5.103 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)nc2C)ccc1Cl 29005390 YWMQWFGLEKILHO-UHFFFAOYSA-N 497.926 5.530 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 30755341 HBFQRKFUGAWPKT-XMMPIXPASA-N 495.000 6.090 0 40 JKAB CN(C)C(=O)c1ccc(Cl)c(NC(=O)c2cc(-c3ccco3)n(-c3ccc(Cl)cc3)n2)c1 31733270 ZRBROVRBWHEFOG-UHFFFAOYSA-N 469.328 5.393 0 40 JKAB COc1cccc([C@@H]2CC(c3c(C)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2C(C)=O)c1 32709504 ONBLKKRGVIDUJA-SANMLTNESA-N 469.972 6.570 0 40 JKAB Cc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)n1-c1ccccc1 33502626 UHOAXCPGXIYTQG-AOIJNPRESA-N 499.596 5.677 0 40 JKAB COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)CSc2ccccn2)[C@@H]3c2ccc(OC)cc2)cc1 34840380 TUKGITGPLOTJJJ-HEUDVAFDSA-N 499.636 6.014 0 40 JKAB O=C(Nc1sc(NC(=O)c2ccccc2Br)nc1-c1ccccc1)c1ccccc1 35671735 AEEXYMFATZMAEF-UHFFFAOYSA-N 478.371 6.077 0 40 JKAB O=C(Nc1nccs1)[C@H]1[C@@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)Nc1nccs1 35986570 POUUNVZHAQGZPK-ZDNVTZCJSA-N 486.622 5.547 0 40 JKAB COC(=O)[C@@]1(O)C[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1(C)C 36371214 NCUBJGUKZKTGRU-VPYHNGRTSA-N 458.727 7.178 0 40 JKAB CCN1C(=O)/C(=C/c2cn(CCCOc3ccccc3Cl)c3ccccc23)N(C)C1=S 39556686 AFPZHGAWTWMSCC-QNGOZBTKSA-N 453.995 5.184 0 40 JKAB CC[C@@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1cc(OC)c(OC)c(OC)c1 49005081 IFGDLXRWCWURMH-GOSISDBHSA-N 464.566 5.112 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c(C)c1 51357529 OKDYIBQDSYHBLU-UHFFFAOYSA-N 461.562 5.240 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN[C@@H](c2ccc(C)cc2)c2cccs2)cc1 57293282 CDCWDDKAQQFUIO-MHZLTWQESA-N 485.609 5.635 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1)NCc1ccc(C(F)(F)F)cc1 57487333 UNRPISYJAKCIKA-UHFFFAOYSA-N 460.843 5.194 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)cc1 57488022 YNIIVJFAZZPMRD-UHFFFAOYSA-N 455.992 5.394 0 40 JKAB Cc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)c(C)c1 64985481 HFXXSDVVPBARHZ-RUZDIDTESA-N 478.614 5.196 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1c(F)cccc1F 67207924 AAHJSFGVTVFVGP-UHFFFAOYSA-N 464.350 5.021 0 40 JKAB Cc1ccc(-n2cc(-c3nc(-c4cccc(Br)c4)no3)c3ccccc3c2=O)cc1C 67245297 MQNDYCMYQRHRPM-UHFFFAOYSA-N 472.342 6.087 0 40 JKAB Cc1cccc(Cl)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 67689441 IIGSZHISJPAXEZ-UHFFFAOYSA-N 484.408 5.791 0 40 JKAB CC(C)c1n[nH]c(-c2ccccc2NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)n1 95369254 NQSFHDGVBIUGKF-UHFFFAOYSA-N 452.518 5.074 0 40 JKAB COc1ccc(-c2csc(NC(=O)CCCc3nc(-c4ccc(Cl)cc4)no3)n2)cc1OC 95481899 ZAQRIBPVLDOYOR-UHFFFAOYSA-N 484.965 5.492 0 40 JKAB Cn1cnnc1SCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 96488335 OKRZBZMSOPAIGV-UMDMWSLXSA-N 479.556 5.009 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1 102649622 PXTHNYSTAZNJGQ-OCJQLBAASA-N 464.565 5.485 0 40 JKAB O=C1/C(=C/Nc2cccc(C(F)(F)F)c2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 102986611 JTQVKFZSHLNNNE-UDWIEESQSA-N 466.415 5.070 0 40 JKAB CCCCc1ccc(N/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)cc1 102995259 XWOXKWQEILCWQF-LFVJCYFKSA-N 454.526 5.394 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=S)Nc3ccccc3)[C@@H](c3ccc4c(c3)OCO4)C2=C(O)C1 104157304 NZMXEMAUQWJKSM-MHZLTWQESA-N 497.620 7.078 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)cc2C1=O 111880049 IHCCZLSAPOYVFG-CQSZACIVSA-N 497.334 5.146 0 40 JKAB CCc1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 113934481 FDABLGKICKSHCK-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222496830 SFLVXQQKAHZAMJ-VWLOTQADSA-N 485.628 5.221 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 222662370 QUYYYWFTXFFQKX-GOSISDBHSA-N 497.433 5.313 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl 222686717 CYIUPZSWSIEVIB-GFCCVEGCSA-N 494.271 5.697 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC(C)C)cc1 222789024 CAPQRUKAIAEYKX-JOCHJYFZSA-N 465.421 5.267 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccccc1 222912493 XTTXRZVYSKAMGA-FQEVSTJZSA-N 497.060 5.600 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 223016049 NJMPUNBTTDIKMV-OAHLLOKOSA-N 485.452 5.698 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223168386 XVMONPOBAMWDCI-HHHXNRCGSA-N 456.630 5.931 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SC(C)C)s3)ccc2Cl)c(C)c1 223255652 GQYSZKRSBVPUOE-UHFFFAOYSA-N 497.067 5.362 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 223258638 VJNGKNAJEGRCGM-AREMUKBSSA-N 479.020 5.112 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223269623 CJDRNILCQNCWQD-VWLOTQADSA-N 483.439 5.621 0 40 JKAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 223421706 OTJSNQBBXVCNRY-GDLZYMKVSA-N 479.605 5.699 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 223563078 YZPZYMWCELMXGK-UHFFFAOYSA-N 485.418 5.241 0 40 JKAB Cc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c1 223805883 SLLXDFRAHMYAIU-DEOSSOPVSA-N 468.641 5.993 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)OC)c2)cc1 223840802 JQTBIRHTRLVTQY-FTJBHMTQSA-N 498.608 5.235 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)OC)c3)o2)cc1 223842040 KHQWUQMVIBLAQC-FTJBHMTQSA-N 499.592 5.704 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 223974303 VFGAPSVAKRGXRR-QGZVFWFLSA-N 463.405 5.157 0 40 JKAB COc1ccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224047540 XZPBEWIAKKEUMG-SFHVURJKSA-N 475.054 5.058 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)cc1Cl 224061189 RTZFHAPSHDPIGS-GOTSBHOMSA-N 471.026 5.320 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1C 224108813 PLZNRHBVXQSWKJ-HHHXNRCGSA-N 472.629 5.157 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224109207 IGIHGYUVSJTTIK-FQEVSTJZSA-N 473.082 5.731 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1cc(C)cc(C)c1 224196597 KYTMYDLOPTTXAP-UHFFFAOYSA-N 465.593 6.734 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NCC(C)C)c1 224440586 HBQRSSOUBLRSCU-OAQYLSRUSA-N 452.639 5.115 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 224663222 AFTVGUIHPMAGFZ-LJQANCHMSA-N 464.993 5.348 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)cc1 224877405 JZGBDZNYRJNNSJ-GOTSBHOMSA-N 464.953 5.548 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 224893131 RHWMHTWBMHOULW-LJQANCHMSA-N 471.022 5.284 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224916474 SBCIURNKGOHSFA-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)o1 224976569 BVVDOOFUTHFNFL-RPWUZVMVSA-N 467.038 6.050 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1C 225053521 XLIQRPBAFZFCNU-NSOVKSMOSA-N 481.669 5.964 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 225056685 YYWJXNJHGCZWST-ROUUACIJSA-N 481.489 5.867 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225136380 MUOBTESXDILELY-AREMUKBSSA-N 479.020 5.056 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1F 225200357 YWVLUHUYKOPJMO-UHFFFAOYSA-N 484.637 5.478 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225355882 JRPHLPJLXGEIRO-QFIPXVFZSA-N 479.448 5.631 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 225721203 QYZZUHCMWCDHTK-BTYIYWSLSA-N 485.839 5.748 0 40 JKAB CC(=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 253575056 UEAHDXNBOHLSCM-LCDQNYINSA-N 490.728 8.186 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@H](c4nccnc4Oc4ccccc4)C3)CCOCC2)c1 257213558 CIBPIIJFLONIJU-QFIPXVFZSA-N 457.574 5.032 0 40 JKAB CC(C)c1nccn1CCC(=O)N1CCCC[C@H]1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 257281117 ONRZJEPNLYFOQN-FQEVSTJZSA-N 486.542 5.208 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N[C@H]1C[C@@H](c2cccc(Br)c2)O[C@H]2CCCC[C@H]12 257314521 UXISVAIFFQDFMN-MLNNCEHLSA-N 462.815 5.850 0 40 JKAB Cc1sc(NC(=O)CN2CC[C@@]3(CCCO3)[C@H](OCc3ccccc3)C2)nc1-c1ccc(F)cc1 257334046 YEIGJCZCWLXLGX-KCWPFWIISA-N 495.620 5.036 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1 260912170 FLKRZWWFHUVKSG-UZFJHSOTSA-N 453.995 5.455 0 40 JKAB CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260924394 HNCMTXRFATTZIP-PKTZIBPZSA-N 481.033 5.170 0 40 JKAB COc1ccc(C)cc1N(CC(=O)N[C@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccc(C)cc1 260951416 YAHHLXNPTQXWBZ-HSZRJFAPSA-N 494.657 5.310 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(C)cc(C)c1)c1ccc(Cl)cc1 408532301 UADTXMRRUAGKAZ-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 408595249 LNGXSGLMIVLFER-UHFFFAOYSA-N 473.385 5.585 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)cc1Cl 408596715 TUSXFMCQTXBGGP-UHFFFAOYSA-N 452.967 5.240 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nc2sc3c(c2c1=O)CCCC3 408599081 DNDYREIFMBNKGA-UHFFFAOYSA-N 496.683 5.519 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 408614128 YQMZGLMEQRPQJP-UHFFFAOYSA-N 480.775 6.935 0 40 JKAB CCc1cccc(C)c1NC(=O)c1cc(Br)c(OCc2ccccc2)c(OC)c1 408618195 DWRZRBDBIDSVHT-UHFFFAOYSA-N 454.364 6.160 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c(C)c1 408621704 LXSCKILHNUOLTG-UHFFFAOYSA-N 476.520 5.992 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3C)cc2)CC1=O 408639013 DWSYKVGMJRTQOV-KRWDZBQOSA-N 450.922 5.441 0 40 JKAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)cc1C 408654386 GNCVFGWQDRVNEZ-JOCHJYFZSA-N 486.568 5.247 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)Nc1ccc(Oc2ccccc2)cc1 408667913 UBOOVTDBWJEGCH-UHFFFAOYSA-N 487.339 5.686 0 40 JKAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)S(=O)(=O)c1cc(Cl)ccc1Cl 408714911 YLGCRYDTBKWVQJ-UHFFFAOYSA-N 454.379 5.162 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Cl)c3Cl)cc2-c2cccc3ccccc23)c1 408727788 XPNJTIKMBYONAW-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)O)cc2)C1=O 408803094 LEUFGAZJWQZXCU-MLDXBRNASA-N 451.568 5.204 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)SCc3ccccc3)cc2)c(C)c1 408920470 IXDLNZKBQAATIT-IBGZPJMESA-N 454.617 5.365 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2ccc(Cl)cc2Cl)cc1 409054938 OQOWIBMHSJEFSO-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB O=C1N/C(=C\c2cc(Br)ccc2OCc2cccc(F)c2)C(=O)N1C1CCCCC1 409077086 CUBLFTWPJKSJGG-MOSHPQCFSA-N 473.342 5.393 0 40 JKAB CCOc1ccc(-n2c(SCc3cccc(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 409084130 BKXXQAIMGORRGB-UHFFFAOYSA-N 456.398 6.932 0 40 JKAB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccc2ccccc2c1 409093492 ZYGPURAGFRPUDO-JLPGSUDCSA-N 456.542 5.653 0 40 JKAB CCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(Cl)cc1 409096203 KCHAXQQAVKLUKB-UHFFFAOYSA-N 489.350 6.412 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1cccc(Cl)c1Cl 409107375 RHEDTZHGPSOFNB-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB COC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21 409140974 GCBVEAVEHIBVKE-OCKHKDLRSA-N 475.353 5.358 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)c2)cc1 409176909 APXKURIADONDDW-UHFFFAOYSA-N 493.515 5.506 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O 409224534 IDRJGWGIKOIKFU-WOJGMQOQSA-N 470.349 5.784 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409266963 SQXJDIOURVZTIG-UHFFFAOYSA-N 493.818 6.902 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1C 409336230 TVNXFJSMDLXZFD-QFUVHFAKSA-N 499.566 5.978 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1C 409362387 VDFOGQARFDPNDG-UHFFFAOYSA-N 479.433 5.345 0 40 JKAB O=C(O)c1ccc(-c2ccc(Cl)cc2OCc2ccccc2)nc1Cc1ccc(Cl)cc1 585265506 NGBWIKQNMZCZNA-UHFFFAOYSA-N 464.348 6.923 0 40 JKAB C[C@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccccc3)ccc2O1 585268337 ZKGPAHWXWLPWCO-MHZLTWQESA-N 463.961 5.393 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(CC(=O)N3c4ccccc4Sc4ccccc43)C2)cc1C 585285221 CYKYDJVCIGSVCC-MUUNZHRXSA-N 474.626 5.339 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2ccccc2Cn2ccnc2)Cc2ccccc21 643553268 HDMFKLQLEJOMEK-UHFFFAOYSA-N 486.660 5.917 0 40 JKAB CCCOc1ccc(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)cc1OC 643562608 VDFRJLLGDNNLEN-UHFFFAOYSA-N 494.676 5.330 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccccc2)c(C)c1 650758 RSRFJSNJQZXUGZ-UHFFFAOYSA-N 489.620 5.734 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(Cl)c2)c1C 871417 LSFZGANIASAVHA-UHFFFAOYSA-N 463.342 5.655 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cccc(Cl)c2)c(OC)c1 899839 VUELBWLLEULICQ-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc(COc3ccc(C)cc3)n2Cc2ccccc2)c1 916521 QJHVAYJNQRNHBR-UHFFFAOYSA-N 489.597 5.206 0 40 JKAB Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(C(=O)OC(C)C)cc4)c3n2)cc1 1003207 QELBDUQRQRSGPF-UHFFFAOYSA-N 464.472 5.460 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc4ccccc4c3)nnc2-c2cccnc2)cc1 1307695 NUNHLQLFUCUJHS-UHFFFAOYSA-N 466.566 5.856 0 40 JKAB Clc1ccc([C@H](c2nnnn2C2CCCC2)N(Cc2ccco2)Cc2cccs2)cc1 1338649 KUELIJXBIBBTEH-JOCHJYFZSA-N 453.999 5.888 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1Cl 1340591 NIJVEOIBOBVIKQ-IAGOWNOFSA-N 485.053 5.233 0 40 JKAB CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1OC(=O)c1ccccc1Cl 2220546 SNIZOBGQFIFOAT-UHFFFAOYSA-N 461.926 6.505 0 40 JKAB biogenic Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 2220957 PFUQFEGZLWPRQZ-UHFFFAOYSA-N 467.476 5.166 0 40 JKAB Cc1cc(C)c2oc(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)cc(=O)c2c1 2225256 RUMKYNWDWFKSBY-UHFFFAOYSA-N 469.468 6.087 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2255983 XTXWDVBLQXIZCX-UHFFFAOYSA-N 473.642 5.727 0 40 JKAB Cc1ccc(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1C 2289479 DWQCGDKSVDCCJZ-UHFFFAOYSA-N 461.005 6.973 0 40 JKAB COc1ccccc1N(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccccc1 2330175 ZYZVUPJFGQXVDP-OAQYLSRUSA-N 486.593 5.060 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@@H]3c2cccc(Cl)c2)cc1OC 2429907 UMUZRTRMHNZDNO-CLJLJLNGSA-N 486.959 5.470 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccc(C)cc1 2449418 RIKOCEZENGLYKP-UHFFFAOYSA-N 454.905 5.676 0 40 JKAB O=c1c2c(nc(SC(c3ccccc3)c3ccccc3)n1-c1ccc(Cl)cc1)CCS2 2720012 RHKFPRUFUMVGKA-UHFFFAOYSA-N 463.027 6.416 0 40 JKAB CC[C@H](C(=O)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1)c1ccccc1 2724313 OPGHPAXVARBOOH-RDPSFJRHSA-N 463.375 5.513 0 40 JKAB Cc1sc(NC(=O)c2c(F)cccc2F)c(C(=O)OC(C)C)c1-c1ccc(C(C)C)cc1 2767392 WAURMAIJYCFCKA-UHFFFAOYSA-N 457.542 6.943 0 40 JKAB COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1ccc(Cl)cc1C 2889780 LDAIGOAPUQQGIS-UHFFFAOYSA-N 494.794 5.944 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccccc4Cl)c3N2)cc1OC 3012395 GDTOLYYCIUZBMB-YLJYHZDGSA-N 494.901 5.144 0 40 JKAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COc1ccc(Cl)cc1Cl 3377027 QXDCXYZSXAKCBA-UHFFFAOYSA-N 450.343 5.916 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 3392939 LHAYZOGDTWYVAO-UHFFFAOYSA-N 454.599 6.368 0 40 JKAB Cc1ccc(-c2csc(NC(=O)[C@@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)n2)c(C)c1 3417058 TVPVETGWWWYGSL-OAHLLOKOSA-N 484.672 5.602 0 40 JKAB CC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2c[nH]c3ccccc23)N1c1ccc(N2CCCC2)cc1 5943798 KKAAYXDEEPQWPN-MUUNZHRXSA-N 484.003 6.349 0 40 JKAB CC(=O)c1sc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)nc1-c1ccccc1 6056175 GJNBQHJSIZRTHM-UHFFFAOYSA-N 450.523 5.875 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(C3CCCC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2c1 6300291 HJOHNQAUMRLUHQ-UHFFFAOYSA-N 478.536 5.297 0 40 JKAB Cc1cccc(C)c1OCCCn1c([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21 8755087 GNFNJHYSORKWJN-OAQYLSRUSA-N 474.004 6.296 0 40 JKAB Cc1ccc(Nc2sc(C(=O)c3ccc(C)cc3C)c(N)c2S(=O)(=O)c2ccccc2)c(C)c1 8756837 CNEXVKNKDRFAMG-UHFFFAOYSA-N 490.650 6.371 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)c1 8810525 HHEQOBYUKGKKFT-UHFFFAOYSA-N 467.349 5.802 0 40 JKAB COc1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3)nc2c1 8830983 GZPWMPJEHPRVIY-GIDUJCDVSA-N 471.582 6.153 0 40 JKAB Clc1ccc(-c2onc3ccc([C@H]4Oc5ccccc5[C@H]5CC(c6ccccc6)=NN54)cc23)cc1 8834437 MUGMGSYOVFUEHK-GGXMVOPNSA-N 477.951 7.391 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Cl)c1OCc1cccc(F)c1 8869241 DMEWXDORADEGHI-FYJGNVAPSA-N 451.881 5.801 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC(C)C)cc1OCC 8915502 VGLKRAPRABFWDJ-XMMPIXPASA-N 483.536 5.090 0 40 JKAB CN1c2ccccc2[C@@]2(C)CCCC3=Cc4cc(Br)cc(Br)c4O[C@@]312 9082935 YOCLJBQFSJNPDF-NHCUHLMSSA-N 461.197 6.275 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)c1c(ncn3nc(COc4ccccc4)nc13)O2 9158068 RXJSXWFOJLVMNF-VWLOTQADSA-N 486.535 5.483 0 40 JKAB CCOc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1ccccc1Cl 9250197 RMBGUTBIJUXVMF-UHFFFAOYSA-N 469.994 5.734 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1 9331467 YWRIPJFPDIFNES-MRXNPFEDSA-N 457.534 5.222 0 40 JKAB COc1ccc([C@H]2CC(=O)c3cnc(Nc4nc(-c5ccccc5)c5ccccc5n4)nc3C2)cc1 9347732 JLFQRWMVHMYERB-HXUWFJFHSA-N 473.536 5.752 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(Br)cc2)cc1 9404276 YWLXPQFSNMVULD-JOCHJYFZSA-N 455.377 5.298 0 40 JKAB Cc1cccc(OCc2nnc(SCc3cc(F)cc4c3O[C@@H](c3ccccc3)OC4)o2)c1 9440158 USIFVKCDJSRRBL-DEOSSOPVSA-N 464.518 5.996 0 40 JKAB CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccncc3)cs2)cc1 9445830 NASRCEDUXZBCFZ-UHFFFAOYSA-N 472.636 5.048 0 40 JKAB CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)o1 9446177 ADKORJKCFAHLPZ-UHFFFAOYSA-N 467.547 5.298 0 40 JKAB O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl 9579548 HEDOWJQGPUKBJF-UHFFFAOYSA-N 487.767 5.768 0 40 JKAB CC[C@]1(C)N=C(SCC(=O)Nc2ccc(Cl)c(Cl)c2)C(c2ccc(Br)cc2)=N1 9599331 MMXNIDJAARTZAN-FQEVSTJZSA-N 499.261 6.455 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc(Br)c(Cl)c1 9601342 WBFILISSFGQYOE-UHFFFAOYSA-N 459.152 5.537 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)o1 9908404 IPPXANUGJKWEKX-CVEARBPZSA-N 498.605 5.457 0 40 JKAB C[C@@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 9954740 HSYMZTADJABRIR-LLVKDONJSA-N 461.569 5.125 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c(C)c1 10112357 XCBCECPVYDLSCM-UHFFFAOYSA-N 480.586 5.150 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)cc1 12347131 WBUGYIOPPOBDON-UHFFFAOYSA-N 499.564 5.161 0 40 JKAB Cc1cc(Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c2ccc(C(F)(F)F)cc2n1 12414126 HZSYOZFOSJGCQY-UHFFFAOYSA-N 462.453 5.403 0 40 JKAB COc1cccc(C(=O)N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c2cccc(F)c2)c1 12555175 IGVFWDSXDZZIKX-UHFFFAOYSA-N 482.511 5.321 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C)C(=O)N2CCc3ccccc3C2)nnc1-c1cccs1 12558542 CCWFJDZFUOFJAW-KRWDZBQOSA-N 476.627 5.070 0 40 JKAB COc1ccc(CNc2nc(-c3ccccc3)cc(C)c2S(=O)(=O)c2ccc(Cl)cc2)cc1 12954114 HQKDCNRHMGOQOW-UHFFFAOYSA-N 479.001 6.164 0 40 JKAB COc1ccc(C)cc1-n1c(-c2cccs2)nn(CN(C)Cc2ccc(C(C)C)cc2)c1=S 13097974 ZUHIZPDRYXFFIY-UHFFFAOYSA-N 478.687 6.662 0 40 JKAB Nc1c(-c2nc3ccccc3s2)nn(-c2ccccc2)c1C(=O)c1ccc(Br)cc1 13102430 WUBPQOVOIVAGON-UHFFFAOYSA-N 475.371 5.725 0 40 JKAB COCCCn1c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccccc1Cl 13112262 ZGQZKMLKRJVVDQ-LBPRGKRZSA-N 484.931 5.172 0 40 JKAB Cc1cccc(Nc2nnc(S[C@H](C)c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)s2)c1 13139514 WAXCIOIHTNHCDV-CHWSQXEVSA-N 469.661 5.866 0 40 JKAB COC[C@@H](C)n1c(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nc2ccccc2c1=O 13141069 MUMDUWPMZGQBKE-HXOBKFHXSA-N 477.561 5.215 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 13501190 SQADVJQOUQXJDT-VWLOTQADSA-N 478.641 5.314 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 13501191 SQADVJQOUQXJDT-RUZDIDTESA-N 478.641 5.314 0 40 JKAB Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1 13502632 AUVFLVRZWKCGPB-UHFFFAOYSA-N 472.614 5.409 0 40 JKAB COc1ccc2cc(CN(Cc3cccc(C)c3)C(=O)c3ccccc3OC)c(Cl)nc2c1 13562072 RIBGCJCCXQWSDB-UHFFFAOYSA-N 460.961 6.056 0 40 JKAB O=C(CN1CCCCCC1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CCCCC2)cs1 13565804 SNQLNDFZWZXWCG-UHFFFAOYSA-N 466.651 5.094 0 40 JKAB O=S(=O)(Nc1ccccc1SCc1ccc(Cl)cc1)c1ccc(Br)s1 13647342 UNIPYKXQLOKALA-UHFFFAOYSA-N 474.854 6.257 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714488 JEUBHYLYRQDXSJ-QHCPKHFHSA-N 472.994 5.102 0 40 JKAB O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 13937420 IAMILAQKRLRHOS-UHFFFAOYSA-N 484.405 5.420 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(Br)cc1 14071247 KEXOXKZXXWDZLR-UHFFFAOYSA-N 496.228 5.221 0 40 JKAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 14126445 KKXSJQLQOFKPCK-UHFFFAOYSA-N 479.631 5.348 0 40 JKAB Cc1ccc(C)c(-c2nn([C@H](C)C(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c3ccccc23)c1 14241040 KFBBDZJIHQVRFF-HSZRJFAPSA-N 479.624 5.723 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14275216 SGOCVPMHBKPYBA-UHFFFAOYSA-N 476.168 6.393 0 40 JKAB CCn1c(SC[C@@H](O)c2ccccc2)nnc1-c1cc(-c2ccccc2)nc2ccccc12 14788817 SMKSDWGTQCQNRJ-RUZDIDTESA-N 452.583 6.006 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3)N(CCc3sccc3C)C2=S)cc1 15320234 JHSKNSZQJLJULT-JOCHJYFZSA-N 493.654 5.029 0 40 JKAB C/C(=C\c1ccccc1)[C@@H]1C(=O)N(c2cccc(C)c2C)CC(=O)N1c1ccc(Br)cc1 15412958 JMOUXDIRPIAXFW-IWCMWKPHSA-N 489.413 5.918 0 40 JKAB CCOc1ccccc1C(=O)Nc1ccc2nc(SCc3cc(=O)n4oc(C)cc4n3)sc2c1 15864952 DYMQLAXAZOJKKE-UHFFFAOYSA-N 492.582 5.149 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16039428 UIPPODLKCFDRJH-KEZOAJOQSA-N 489.358 5.392 0 40 JKAB C[C@@H](Sc1ccc2c(c1)OCCO2)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 16050379 MTWZPGNWKCXYNH-LLVKDONJSA-N 467.399 6.007 0 40 JKAB Cc1c(NC(=O)Nc2cccc(C(F)(F)F)c2)cccc1NC(=O)Nc1cccc(C(F)(F)F)c1 16250088 FOMKWOPADJUDDU-UHFFFAOYSA-N 496.411 7.321 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4OC)c3)nc2c1 16611257 KTLPJFSPYKCMOE-MRXNPFEDSA-N 459.571 6.144 0 40 JKAB O=C(CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccccc1)Nc1ccc(F)c(F)c1 16845685 ZGWVIMLMSSXVNR-UHFFFAOYSA-N 494.548 5.064 0 40 JKAB Cc1ccc2nc(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5C[C@H](O)[C@]34C)[nH]c2c1 17185635 YBTASYSZWGVCAL-UATLYHDXSA-N 478.721 6.431 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(Cl)c1 19820591 NRQHXPBDGBSLRD-DNQXCXABSA-N 473.960 5.048 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4cc(C)cc(C)c4)cc3n2)cc1 20103020 QGBFUTDEMNWEFY-UHFFFAOYSA-N 462.981 6.051 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2)o1 20140118 KVGZHHZREZGFJR-UHFFFAOYSA-N 458.297 6.267 0 40 JKAB CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C 20411042 AGJMWDANXUULDD-WCHQAUJBSA-N 471.682 5.035 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 20456735 DYAFENPAABOORE-JOCHJYFZSA-N 475.035 5.959 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 20460130 MZHLCKOYVPWHRI-NFQMXDRXSA-N 452.554 6.127 0 40 JKAB Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CN(Cc2ccco2)Cc2ccco2)n1 20462762 RMJGTEHJBRIQSC-IMSXRSKXSA-N 474.630 5.580 0 40 JKAB biogenic,in-vitro Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1Cl 20975398 XPJMZGRYMSQVSU-CYBMUJFWSA-N 466.752 5.384 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cc(-c2nc3cc(C)c(C)cc3o2)ccc1C 21578596 BPMYRFWJECIRRP-UHFFFAOYSA-N 465.347 6.443 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 22275123 WBTBREPOEXPYFW-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2cccc(Cl)c2C)cc1 22277787 PINJOPIIDRVADO-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@@H](C)c1cc(C)c(C)cc1C)c1ccccc1 22536187 IAYPBCWZCXAWGK-QFIPXVFZSA-N 480.630 5.002 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O 22536339 DHESUFZVIJWCRN-UHFFFAOYSA-N 454.526 5.552 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(Cl)c3N3CCCCC3)o2)cc1Cl 22537364 GTEVBVIMSKRULM-ACCUITESSA-N 455.385 7.204 0 40 JKAB CCOc1ccc([C@@H]2Nc3ccccc3SC3=C2C(=O)N(c2ccc(Cl)cc2)C3=O)cc1 22571541 YEYSAKATWBBQET-QFIPXVFZSA-N 462.958 5.825 0 40 JKAB Cc1ccc(NC(=S)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(Cl)c1 22707934 PMYRFMKRKMRQKR-UHFFFAOYSA-N 472.004 6.031 0 40 JKAB O=C(c1cccc2ccccc12)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 23057437 OTRFCGYYARTACC-UHFFFAOYSA-N 450.567 5.474 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)nnc2-c2ccccc2F)cc1 23631462 DHBOBSLZQVSFTL-INIZCTEOSA-N 457.534 5.472 0 40 JKAB CN(C)Cc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c(Cl)cc2Cl)cc1 23899203 OXBJHAWJDQLZOC-UHFFFAOYSA-N 496.391 5.247 0 40 JKAB COc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)ccc1OCc1cccnc1 24775110 JKPLXDHOPHRBLF-UHFFFAOYSA-N 465.962 6.007 0 40 JKAB Cc1ccc2c(CSc3nc4cc(C(F)(F)F)ccc4n3Cc3ccccc3)cc(=O)oc2c1 25397943 PBFWFYJHSBQFMU-UHFFFAOYSA-N 480.511 6.811 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)no2)cc1 27662622 ZWIWOOOMAWWYBW-UHFFFAOYSA-N 471.582 5.425 0 40 JKAB COc1ccc(Cn2c([C@H]3CC(=O)N(c4cc(Cl)ccc4OC)C3)nc3ccccc32)cc1 31903692 HMHDRIHEKFBYSX-SFHVURJKSA-N 461.949 5.276 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@H]1c1ccc2c(c1)OCO2 32934849 ZNNARLWEBLISLP-QHCPKHFHSA-N 499.954 5.285 0 40 JKAB CCOc1ccc(CNC(=O)C2CCN(c3cc(Sc4cc(C)ccc4C)ncn3)CC2)cc1 33312056 LEPOJPNXABXTJV-UHFFFAOYSA-N 476.646 5.176 0 40 JKAB Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 33650939 VHCCFLLREDLZNW-UHFFFAOYSA-N 486.641 6.119 0 40 JKAB Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)SC2=S)c1 35039729 BYFRBTPBRJPOPT-JAIQZWGSSA-N 460.407 7.276 0 40 JKAB O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)c1ccc(Br)s1 67206943 OABQFTAUBKRYFV-UHFFFAOYSA-N 470.211 5.705 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(C(C)C)cc3)nc3ccccc3c2=O)cc1OC 67207028 DFQFRIZRFLRIKX-UHFFFAOYSA-N 474.582 5.501 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1F 67216693 VLADMIJFMVZGQS-UHFFFAOYSA-N 480.373 5.624 0 40 JKAB CCCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2c(-c3ccccc3)c[nH]c2c1=O 67239930 DTLAWPFARTULIZ-UHFFFAOYSA-N 481.021 5.884 0 40 JKAB CN1c2cc(Cl)ccc2-c2nc(SCc3c(F)cccc3Cl)ncc2S1(=O)=O 67260225 FKBLPXALISSHTP-UHFFFAOYSA-N 456.351 5.020 0 40 JKAB CN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)c1cccc(Cl)c1 67689918 AYOFXAUDYQASDM-UHFFFAOYSA-N 473.982 5.054 0 40 JKAB NC(=O)[C@@H]1CCCN(Cc2ccc(NC(=O)CCc3c(-c4ccc(F)cc4)[nH]c4ccccc34)cc2)C1 68832155 TUTXEKQXEPUEMM-JOCHJYFZSA-N 498.602 5.243 0 40 JKAB O=S(=O)(c1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1)N1CCCCCC1 71761890 BIFQLOYPGFKMGG-UHFFFAOYSA-N 457.543 5.079 0 40 JKAB NCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 77286748 NQHFMDSFFGTFSK-UHFFFAOYSA-N 474.923 6.464 0 40 JKAB in-vitro CCc1ccc(-n2c(N)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2=S)cc1 94992829 OXKSOUWUYQBHFA-UHFFFAOYSA-N 459.040 5.029 0 40 JKAB COc1cccc([C@@H]2CC(c3c(-c4ccc(Cl)cc4)c4ccccc4[nH]c3=O)=NN2C(C)=O)c1 95945170 VSJQAAOHZZWZRQ-DEOSSOPVSA-N 471.944 5.555 0 40 JKAB CSc1cccc(NC(=O)CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)c1 97664273 KKRHNWBBRFRARJ-HYARGMPZSA-N 477.586 5.663 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)c(OC)c3)CC(O)=C2[C@@H]1c1ccc(C)cc1 101489096 LUZBHPKFKFGUOJ-UGDMGKLASA-N 496.607 6.972 0 40 JKAB COc1cc(C=O)cc(Br)c1OC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102203692 HBYRSJSSLJPARC-RCRDTURJSA-N 486.200 5.300 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)N1c1cccc(Cl)c1 102707287 MJOIKRDLSPNTGC-SDHOMARFSA-N 454.913 5.544 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc(Cl)c4)[C@H]3C2=O)cc1 102734250 BLEWUOTVXDZSIJ-TZRRMPRUSA-N 462.933 5.180 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 105007789 CAXXVHLIZSJIPE-RIHUEYMNSA-N 459.011 5.095 0 40 JKAB C[C@H](NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)[C@H]1C[C@H]2CC[C@H]1C2 108839466 XGUCSWIMCGMIPP-OGNFBWPZSA-N 485.719 5.485 0 40 JKAB CCCC[Sn](CCCC)(CCCC)c1ccc(CN2CCCCC2)cc1 169811569 SUFFWOBYJVBIKI-UHFFFAOYSA-N 464.326 6.729 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C(=O)N1Cc1ccccc1F 214324381 QBZJLWISEUDZPM-LPYMAVHISA-N 453.922 6.295 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 222509479 AHYDHJCMHCNPCH-NRFANRHFSA-N 485.452 5.698 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 222789330 UQJUVORXLDYQHF-JOCHJYFZSA-N 479.448 5.629 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222943593 LOXKCTLLOLQUQY-JOCHJYFZSA-N 481.489 5.601 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 223259533 WZVWUDLBWFHLAO-MHZLTWQESA-N 474.670 5.395 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223419200 GQHYUIHASIWYJL-KRWDZBQOSA-N 493.431 5.031 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccc(OC)cc3)o2)cc1 223437641 MKYGHMKAZZRBSV-RRPNLBNLSA-N 485.609 5.922 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 223489663 SGVXSASPPQSVHQ-NRFANRHFSA-N 483.867 6.302 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 223497604 ROVKJKRIYPUWNQ-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 223908824 JDOJFHXERSMGNQ-IBVKSMDESA-N 497.466 6.091 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)cn1 224003439 MLMUDYCDJUKWOX-LJQANCHMSA-N 457.087 6.302 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224132738 ACPPXUVEIITSJM-FQEVSTJZSA-N 453.435 5.170 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccc(C(C)(C)C)cc1 224187196 ZXFFYJFXJUPDDW-UHFFFAOYSA-N 491.937 7.496 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1C 224187665 ZCNIVJDSIJGVLF-VWLOTQADSA-N 450.623 5.165 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1cc(C)cc(C)c1 224199314 WFSXYRFOWUQAKQ-UHFFFAOYSA-N 463.883 6.816 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 224332906 DIWHJGCKBRVJCU-MHZLTWQESA-N 492.660 5.783 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 224434887 ZTGADELJIJFSHE-DEOSSOPVSA-N 471.428 6.023 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C(C)C 224492491 YOMXRAHSXUHKRF-YADHBBJMSA-N 469.452 6.020 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 224526858 YFZVZZUOBHLCDA-QHCPKHFHSA-N 491.459 5.855 0 40 JKAB CCOc1ccc(C(=O)NCc2ccccc2Cl)cc1COc1ccc(-c2ccccc2)cc1 224551610 CKHNFGALEOHDLI-UHFFFAOYSA-N 471.984 6.915 0 40 JKAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccc(C)cc3)cc2)c1C 224701309 YAKZFTVANFDHGN-VSGBNLITSA-N 482.653 6.798 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224779796 FQVLATLGFYBAGJ-UHFFFAOYSA-N 472.994 5.038 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccc(C(C)(C)C)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224782669 ASKIKWCSYZGXNQ-PMERELPUSA-N 498.711 6.390 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 224809685 FCNGGBGGRXEFAY-QHCPKHFHSA-N 463.449 5.732 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N(Cc3ccccc3)Cc3ccccc3)o2)cc1 224911681 PTGSVWMNZRQGQX-UHFFFAOYSA-N 474.560 6.860 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccc(N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1 224941783 OUDXJISAFWBMHX-UHFFFAOYSA-N 491.657 5.634 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)ccc1Br 224944446 JMQCKZSTVWWSTO-RPWUZVMVSA-N 489.442 6.120 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 225128043 CZHWTLRQKSLAGL-GOSISDBHSA-N 493.500 6.342 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 225160019 MTKVZXAYRQQWCU-VWLOTQADSA-N 487.109 6.138 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 225201666 BHICSBHCMDQAGV-IBGZPJMESA-N 471.439 5.166 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 225312863 ZMDJQRCXLXQEGZ-SJORKVTESA-N 451.394 5.013 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 225322866 IVTAPXPMVBENID-LJAQVGFWSA-N 486.656 6.037 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 225345211 IOFTUDIWNZGXMN-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225353432 QHSCAJOSIKVFBD-JOCHJYFZSA-N 499.866 6.139 0 40 JKAB CCN(CC)CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1 225556202 VNPVGLBANAVSQT-UHFFFAOYSA-N 463.449 6.555 0 40 JKAB CC1CCN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)CC1 225577111 YVJRIMHFNJVVHJ-UHFFFAOYSA-N 457.014 5.138 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 225595571 YXYVDWGVWYHECH-INIZCTEOSA-N 453.435 5.169 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 225738476 ZVBTXTLKGMHUDX-MBSDFSHPSA-N 463.449 5.957 0 40 JKAB C[C@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccc(F)cc3)n2)C1 225948355 UKISNRAYFHVTEH-KRWDZBQOSA-N 451.571 5.131 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(-c3csc(C)n3)c2)C2CCCCC2)cc1 226061380 BTRXRECWCSZNKA-UHFFFAOYSA-N 483.659 5.389 0 40 JKAB CCOC(=O)/C=C/c1cc(I)c(OCc2ccc(Cl)cc2)c(OC)c1 226336299 KZINXQTWYHOWLV-RMKNXTFCSA-N 472.706 5.109 0 40 JKAB O=C(c1cc(-c2cccc(F)c2)no1)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257259917 LAQWZSXKMFGCFJ-SFHVURJKSA-N 465.912 5.733 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)N[C@H]2c2ccc(Cl)c(F)c2)n1 257294253 QTGDCWZCORBFJN-BNQLSCBFSA-N 499.074 5.702 0 40 JKAB Cn1c(COCC(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21 257298300 RLCKCAXSBHOIED-JOCHJYFZSA-N 497.521 5.253 0 40 JKAB CC(C(=O)N1CCOC[C@H](Cc2cccc3ccncc23)C1)(c1ccccc1)c1ccccc1 257313567 UTFPUCZYMPCXEB-HSZRJFAPSA-N 450.582 5.259 0 40 JKAB COc1cccc(C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)c1OCc1ccccn1 257329029 XICMPYQMUHQHIH-JOCHJYFZSA-N 467.569 5.312 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 260769552 PHLKUQVPFUFOOU-IQGLISFBSA-N 499.032 5.045 0 40 JKAB CCc1ccc(-c2csc(NC(=O)c3sc(-c4ccccc4)nc3C)c2C(=O)OC)cc1 334160942 PJMIUSWYBSUWSJ-UHFFFAOYSA-N 462.596 6.448 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Oc3ccccc3)C2)cc1C 408560823 QFVTVOJPTYASHA-OAQYLSRUSA-N 494.613 5.225 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccccc2Br)n(CC)c1-c1ccc(C)c(C)c1 408563765 XDFROBSUSDNVQH-BZZOAKBMSA-N 457.437 6.309 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 408576240 WLGHDNJPMBPWSW-NTCAYCPXSA-N 481.533 5.987 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl 408590711 KMZDAZVCKAXSHR-UHFFFAOYSA-N 472.994 5.283 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408607249 JIDZCSLCDYBSOT-UHFFFAOYSA-N 480.775 6.935 0 40 JKAB COc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(=O)(=O)c1ccccc1 408616481 GSPDUQOZKJPDRF-UHFFFAOYSA-N 498.910 5.201 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2ccc(Cl)cc2C)cc1 408619666 IHNYJDKJNVPTOZ-UHFFFAOYSA-N 487.021 5.578 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1cc(Cl)ccc1Cl)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 408624423 TVYCBRWWJWTVBR-HKDRDPIHSA-N 472.371 6.417 0 40 JKAB Cc1nnc(S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)O)o1 408632037 DZFXRNUBKWATHC-MFOYZWKCSA-N 465.300 5.076 0 40 JKAB Cc1cc(C)cc(N2C[C@@H](C(=O)Nc3cccc(C(=O)Nc4ccc(C)cc4C)c3)CC2=O)c1 408641725 MHYOZCXISSPIQV-QFIPXVFZSA-N 455.558 5.164 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc(Cl)c3)cc2)c1 408644457 FWHDRSLEIAKDPX-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccccc1)Nc1ccc(Oc2ccc(Cl)cc2)cc1 408669073 WDDSVXUYFZKYHS-UHFFFAOYSA-N 466.921 5.423 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 408674255 YUBYYIZFRRXMBR-UHFFFAOYSA-N 475.715 5.708 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2ccc(Cl)cc2)c1 408696056 VPJXUGSIKUSHKY-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1cccc(C)c1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2cccc(Cl)c2C)n1 408697280 ILGCTPXBMHYVMZ-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 408999207 PXFVNFACSGGVLI-QFIPXVFZSA-N 450.560 5.226 0 40 JKAB Clc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCc1cccc2ccccc12 409110528 DMUMMSVNHUFOTE-UHFFFAOYSA-N 465.980 8.477 0 40 JKAB CC(C)CN1C(=O)S/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C1=O 409127576 DHFRORQDQJQBBW-KSEXSDGBSA-N 464.543 5.141 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1OC 409153292 HOMLCFICJWLAMW-MOSHPQCFSA-N 476.392 5.873 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OC(C)C 409170236 UVWANDMAULTQOH-FYJGNVAPSA-N 468.575 5.164 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)c2ccc(Br)cc2)C1=O 409223940 JJVVCACELWRIEC-LPYMAVHISA-N 496.382 5.920 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1cccc(F)c1 409240076 JLJYUJMHRROGAW-OEAKJJBVSA-N 460.505 5.205 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(Oc2ccccc2)cc1 409243872 VQSRPGBAYNPYFM-UHFFFAOYSA-N 478.614 5.661 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1Oc1nc(Cl)ncc1F 409276084 YIDMQJQGQAIAQK-RGVLZGJSSA-N 499.951 6.005 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2C)cc1C 409411781 ZRMLCEHZXICTIC-UHFFFAOYSA-N 476.642 5.508 0 40 JKAB O=C(O)c1cnc(N2CCC[C@H]2c2ccc(Cl)cc2)nc1CCc1cccc(Br)c1 585266082 HHGPFCQDRHYMEK-NRFANRHFSA-N 486.797 5.717 0 40 JKAB Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)N1CCOCC1 585266677 KSHQOBLAGJEDNP-AREMUKBSSA-N 491.035 5.038 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)N[C@H](c1ccc(OC)c(OC)c1)C(C)C 604404279 AYHMLDFFRWDUQU-URXFXBBRSA-N 451.567 5.268 0 40 JKAB biogenic O=C(CCOc1ccccc1)NCc1c(-c2ccc(F)cc2)nc2ccc(C(F)(F)F)cn12 1616032044 COUACHLQNHFGRN-UHFFFAOYSA-N 457.427 5.245 0 40 JKAB Cc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c(C)c1 884972 MFVCKMHJAGPDSQ-UHFFFAOYSA-N 456.615 5.556 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc(Br)cc1F 901527 PORKWOPJZQFHIJ-UHFFFAOYSA-N 492.317 5.856 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc(C(C)=O)c3)n2)cc1OC 919973 SKOFWLCSJWGVLS-UHFFFAOYSA-N 491.491 5.113 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(Cl)c(Cl)c2)N2CCOCC2)c1C 1098143 FNPOFDWJMQUWCH-FQEVSTJZSA-N 465.402 5.939 0 40 JKAB Cc1cc(C)c(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccsc2)c(C)c1 1333684 ZVRAZRPCPWIKIB-VWLOTQADSA-N 466.672 6.111 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 1336078 SIJJTOHZJUIRSD-RUZDIDTESA-N 466.672 5.880 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)Nc3ccc(Cl)cc3)cc2c1 1353183 NJOBHXOYAPTPHV-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 1374132 SEJITSHPIGPSPB-JOCHJYFZSA-N 464.639 5.183 0 40 JKAB O=P(Oc1ccccc1)(Oc1ccccc1)Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl 1689473 OKZNIFWRYLZALL-UHFFFAOYSA-N 480.067 7.651 0 40 JKAB CCCCN(CCCC)C(=O)CSc1nc(N)c2c3c(sc2n1)CO[C@@](C)(CC)C3 1768744 SHPXQSZFKGDGEN-QFIPXVFZSA-N 450.674 5.036 0 40 JKAB CCOC(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)C(CC)(CC)Cc1ccccc1-2 1781431 NGSGZPIEHQYBFX-UHFFFAOYSA-N 462.615 5.228 0 40 JKAB CCCCCC(=O)Oc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 2068270 IIXKZSYZPICLTF-UHFFFAOYSA-N 475.155 6.587 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@@H](C)C2 2093102 HLCXSQFKJJJDDE-VXGBXAGGSA-N 456.391 5.762 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2cc3c(C(=O)OC(C)C)c(C)oc3c3ccccc23)cc1C 2184859 QTTFGOGXGKUKDW-UHFFFAOYSA-N 465.571 6.186 0 40 JKAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1Cl 2226741 JOOSEZVXODOQML-UHFFFAOYSA-N 454.939 5.145 0 40 JKAB COc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)cc2)Nc2nc(NC(=O)CCc3ccccc3)nn21 2231730 ALEZHCJDQJGEES-XZOQPEGZSA-N 487.991 5.658 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 2337592 URVHAZFXWWZPQQ-UHFFFAOYSA-N 487.968 6.437 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1 2403150 HEKOFOPJOXTHTD-VWLOTQADSA-N 488.971 6.550 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2Cc2ccco2)cc1 2452996 SCOFXTVKRHKZOX-UHFFFAOYSA-N 483.391 5.388 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)C(=O)Nc1ccc(Cl)cc1 2637539 UNSZSAAYWKTALT-QGZVFWFLSA-N 483.081 7.130 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(C)cc2)cc1 2720666 XCWMCYOZJWRDKS-UHFFFAOYSA-N 484.581 5.305 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1Cl 2799690 LKPSLGLUEQKUSC-CYBMUJFWSA-N 451.901 6.244 0 40 JKAB O=C(/C=C/c1ccccc1)N[C@@H](Oc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3018999 XGXHZHKFQDKXDD-MOEXGYKKSA-N 473.998 6.552 0 40 JKAB COc1ccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4ccc(OC)cc4)cc3)cc2)cc1 3146005 UNUMVDFLGDGPJT-UHFFFAOYSA-N 452.510 5.875 0 40 JKAB O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1c2ccccc2Sc2ccccc21 3166515 HJMLGHQRJSEBHB-UHFFFAOYSA-N 451.576 7.044 0 40 JKAB COCCCNc1sc(C(=O)c2ccc(Cl)cc2)c(N)c1-c1nc2ccccc2s1 3246603 YXNVVZFVVMJQTD-UHFFFAOYSA-N 458.008 5.940 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc3c2=O)c(C)c1 3248622 NOFMPVVLQFQRME-UHFFFAOYSA-N 485.396 5.435 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1 3257754 HSMCQMYTTLNRAI-UHFFFAOYSA-N 483.899 5.221 0 40 JKAB O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ncc(Cl)cc1Cl 3259212 TTWKGGOBPLREAF-UHFFFAOYSA-N 481.788 6.130 0 40 JKAB CCc1nc2ccccc2c(C(=O)O[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1C 3261245 YSONMXWXXWKJKC-VWLOTQADSA-N 493.390 6.949 0 40 JKAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCc1cccc(C(F)(F)F)c1 3278802 XNPSTTRSRXSUFS-CQSZACIVSA-N 455.477 5.515 0 40 JKAB Cc1cccc(C)c1Nc1nnc(SCCCC(=O)c2ccc(Br)cc2)s1 3283539 QOJDYQCSUDOAPK-UHFFFAOYSA-N 462.438 6.416 0 40 JKAB FC(F)(F)c1cccc(CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)c1 3339012 CNXDBWCGTDETPP-UHFFFAOYSA-N 484.934 7.380 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)Sc1nnc(CN2CCCCC2)n1Cc1ccccc1 3345072 WGZXXVCDMWLMHW-JOCHJYFZSA-N 491.705 5.863 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1 3348730 DJUGBUUJFZRIAD-QHCPKHFHSA-N 491.638 5.489 0 40 JKAB O=S1(=O)c2ccccc2N[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)N1Cc1ccccc1 3633501 NIVMYSXMEWRRST-HHHXNRCGSA-N 491.012 6.234 0 40 JKAB COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc23)cc1 8611515 UXCZQBWJHRBUSD-UHFFFAOYSA-N 462.269 6.162 0 40 JKAB COC(=O)CSc1nc(N)c2c3c(sc2n1)[C@H](c1ccccc1)S[C@@H](c1ccccc1)C3 8691962 LTUBZXHKUVACMY-XLIONFOSSA-N 479.652 5.659 0 40 JKAB Cc1ccccc1-n1c(/C=C/c2ccccc2O)nc2ccc(I)cc2c1=O 8720994 XJLLWZMQSYRTCD-JLHYYAGUSA-N 480.305 5.175 0 40 JKAB CCC[C@H](CNC(=O)CN1C(=O)N[C@@](CCC)(c2ccccc2)C1=O)c1ccc(Cl)cc1Cl 8726936 OEEGESNARASCBD-NSYGIPOTSA-N 490.431 5.241 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2CCOc2ccccc2)CC1=O 8755715 NWLSKGMOCMXXIZ-GOSISDBHSA-N 461.949 5.298 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)Nc1ccccc1C(F)(F)F 8757193 DMUFWFAQHQMXQA-UHFFFAOYSA-N 457.839 5.374 0 40 JKAB Fc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Br)cc3)cs2)cc1 8826728 FOEMLJKIYXEYFC-FQEVSTJZSA-N 484.419 7.129 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2)CC1 8835813 YVZCAQYBKVOQIB-UHFFFAOYSA-N 488.440 6.617 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)ccc1OCC(C)C 8845987 UNONVTIPZSALLK-VWLOTQADSA-N 470.525 5.290 0 40 JKAB Fc1ccc(NC(=S)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(F)cc2)cc1 8856412 TVKFXIAPJNQMPV-OAQYLSRUSA-N 472.358 6.275 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@@H](C)Oc3ccccc3F)o2)c(C)n1Cc1ccco1 8861160 ATNRKMGEWNWFRV-MRXNPFEDSA-N 455.511 5.383 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1Cl 8869886 NWIIYBWMBUREIA-UHFFFAOYSA-N 487.895 5.993 0 40 JKAB COc1cc(C(=O)Nc2c(-c3cc(=O)oc4c(C)c(C)ccc34)oc3ccccc23)cc(OC)c1OC 8876862 SCKAZKITWFBBCY-UHFFFAOYSA-N 499.519 6.101 0 40 JKAB biogenic O=C(COc1ccc(C2CCCCC2)cc1)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl 8899161 JCWLOAPTXSKGFF-UHFFFAOYSA-N 495.406 7.867 0 40 JKAB O=C(OC1CCCCC1)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1 8904156 TYTVLWHHBSCSAS-UHFFFAOYSA-N 461.381 5.065 0 40 JKAB O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 9056715 USBNHMYNGQHVEK-UHFFFAOYSA-N 469.371 8.128 0 40 JKAB CN1c2ccccc2[C@]2(C)CCCC3=Cc4cc(Br)cc(Br)c4O[C@@]312 9082934 YOCLJBQFSJNPDF-LEWJYISDSA-N 461.197 6.275 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3ccccc3NC(C)=O)c2c1C 9120016 LUZAPZWSKKRVOM-UHFFFAOYSA-N 493.610 6.219 0 40 JKAB C[C@H]1CSC(N(C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c2ccc(Cl)cc2)=N1 9125593 RHLWGSZXPBRQLJ-RDJZCZTQSA-N 476.429 5.370 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccccc4O)nc13)O2 9185250 JWLPYPMDTKAAIX-HSZRJFAPSA-N 472.508 5.277 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc4ccccc4c3)C2=O)ccc1OCc1ccccc1 9233131 UUIDDBSBWVGFFM-MTDXEUNCSA-N 495.600 7.054 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238381 VDRMRNFMRCLZNI-VQTJNVASSA-N 483.931 5.275 0 40 JKAB CCN(CC)C(=O)COc1ccc(-c2nnc(Nc3cc(C)ccc3C)c3ccccc23)cc1 9272380 XDVPQFPZOQQRPO-UHFFFAOYSA-N 454.574 5.904 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)cc2C)n1-c1ccc(Cl)cc1 9284456 QVNCVEUTKGAKJJ-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(F)c3)n2-c2ccc(Cl)cc2)cc1 9309207 AEMCPJZSFLUKQI-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB COc1ccccc1[C@H]1Oc2ccc(C)cc2C2=C1[C@H](c1ccc(C)cc1)n1nc(SC)nc1N2 9345632 IRRHRHJRYHZDEU-IZZNHLLZSA-N 482.609 6.185 0 40 JKAB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12 9427381 WTLQGJSXAAFUSS-UHFFFAOYSA-N 464.012 5.075 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CC1 9462941 LPPUCZAIBRYAEO-FQEVSTJZSA-N 453.995 5.166 0 40 JKAB COc1cc(OC)cc([C@H](Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)c2nccn2C)c1 9467090 VHNFQYSRJOZZNC-QFIPXVFZSA-N 492.004 5.964 0 40 JKAB COc1ccc(C(=O)Nc2cccc(/C=C/c3nc4sc5c(c4c(=O)[nH]3)CCCC5)c2)cc1 9492852 PEWPLEZIFLDFOA-NTEUORMPSA-N 457.555 5.295 0 40 JKAB O=c1c2c(C3CC3)csc2nc(SCc2cc(=O)n3ccsc3n2)n1C1CCCCC1 9507128 MRLCQBZDHQBSHE-UHFFFAOYSA-N 470.645 5.202 0 40 JKAB Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)n(-c2ccccc2)n1 9515845 HDDKIEVDUMKBCK-UHFFFAOYSA-N 473.602 5.127 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)c3nnc(-c4cccs4)o3)n2CCc2ccccc2)cc1 9587770 DVERWNSDLHHVMV-KRWDZBQOSA-N 489.626 6.161 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)Nc2ccc(F)cc2F)c1 9698199 ZFAURBIQMQTRFO-UHFFFAOYSA-N 467.881 5.072 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 9795735 HJXWCXGOWBTPAH-IBGZPJMESA-N 477.611 5.117 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cccc(Cl)c1 9822761 RLWKJULVFLYKQR-UHFFFAOYSA-N 451.777 5.112 0 40 JKAB CC(C)c1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(Cl)ccc32)cc1 9856229 CNZBSDSICGDITQ-UHFFFAOYSA-N 476.935 5.787 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)cc1 9892119 ZAQDHOGRDOKWMY-QGZVFWFLSA-N 473.598 6.416 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1SCc1ccccc1)c1ccccc1 10324309 QASHGDPCROWXHI-NRFANRHFSA-N 466.606 6.722 0 40 JKAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccccc1Oc1ccccc1)S(C)(=O)=O 10326550 XLYQXDCQYGBQCI-QGZVFWFLSA-N 458.967 5.234 0 40 JKAB CC(C)(C)c1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(c3ccccc3)N(C3CCCC3)C2=O)cc1 12401044 UBKARQQGZBWVPX-RUZDIDTESA-N 471.523 5.204 0 40 JKAB Cc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 12475233 HKORYECBOARLRG-GDLZYMKVSA-N 480.612 5.637 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3ccc(C)cc3C)c3c4c(sc3n2)CCCC4)cc1 12487402 RLTPNQGGNOYOQQ-UHFFFAOYSA-N 489.666 6.593 0 40 JKAB CCOc1ccc(C2=Nc3ccc(F)cc3C(c3ccc(-c4ccc(OC)cc4)cc3)=NN2)cc1 12497741 VIAGCVCIZRQQHI-UHFFFAOYSA-N 465.528 6.334 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N(Cc2ccccc2)CC(F)(F)F)n1-c1ccccc1 12528592 NVYKUDWLKNQRDK-UHFFFAOYSA-N 486.519 5.519 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)ccc1OCc1ccccc1 12633300 GIYROCWHJNIBQK-MUUNZHRXSA-N 450.538 6.041 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)N[C@H]1CCCc2ccccc21 12639586 NFJLGCADFHGGNH-NRFANRHFSA-N 460.628 5.341 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(OC(F)F)cc2)cc1 12644424 GFYFTMFKSJXHHR-UHFFFAOYSA-N 494.523 5.276 0 40 JKAB CCCCN1C(=O)C[C@H](C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)[C@@H]1c1ccc(OC)cc1 12786474 IJTGVNVEOYLCLM-UPVQGACJSA-N 465.594 5.008 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1cc(-c2ccccn2)nc2ccccc12 12861428 NMRKQDVSBULTCZ-UHFFFAOYSA-N 456.958 6.250 0 40 JKAB COc1ccc([C@@H]2CCCN2Cn2nc(-c3cccs3)n(C[C@@H]3CCCO3)c2=S)c(OC)c1 12914080 VUXZWLGRORIQBQ-ICSRJNTNSA-N 486.663 5.133 0 40 JKAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccc(F)c(Cl)c1 13134206 XHMCLLSCRBDNQM-UHFFFAOYSA-N 456.926 5.654 0 40 JKAB COc1ccccc1C(=O)Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1 13368403 HSRFLZASPBPYSQ-UHFFFAOYSA-N 490.585 5.039 0 40 JKAB Cc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccc(F)cc2)C(=O)c2cnccn2)cc1 13496849 BBWNKXZLDLHAIN-RUZDIDTESA-N 472.495 5.086 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(C)c2C)c1 13497999 LMOQYCXQTGUYST-HHHXNRCGSA-N 476.642 5.749 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498178 ZQFVCYJAVLOHTP-SANMLTNESA-N 480.605 5.662 0 40 JKAB COc1ccc2cc(CN(C3CCCC3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498736 XHLIVIVGLIQAKY-VWLOTQADSA-N 478.641 5.170 0 40 JKAB CCCCCN1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 13635404 DZBVAMIEIRVBSW-SSEXGKCCSA-N 484.644 5.849 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 14154376 ZRZQDUKIEVHXBF-UHFFFAOYSA-N 451.935 5.938 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Br)ccc4OC)cc3n2)cc1 14272717 ULGQPJAXEJNAAZ-UHFFFAOYSA-N 465.351 5.315 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 14279272 MIOZZLUUIVIRRT-FMIVXFBMSA-N 498.410 5.964 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 14412416 BGPYIYJXKCWGBA-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB COc1cc([C@@H]2CC(=O)Nc3sc4c(c32)CC[C@@H](C(C)(C)C)C4)ccc1OCc1ccccc1F 15106926 DMJFNVKGWUVIKO-CTNGQTDRSA-N 493.644 7.100 0 40 JKAB COc1cc(C(=O)Nc2ccc3oc(C(=O)c4ccc(C)cc4)c(C)c3c2)cc(OC)c1OC 15729529 KSTCYLSMKFJSHQ-UHFFFAOYSA-N 459.498 5.559 0 40 JKAB biogenic C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1 15910227 RPONSDPELZZGFS-GASCZTMLSA-N 476.433 5.518 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(Cl)cc4)o2)N3)C1 15946203 RINFIBWQWXEMBS-QRQCRPRQSA-N 455.023 7.632 0 40 JKAB CCCCOc1ccc(/C=C(/CC(=O)N[C@@H](C)c2ccccc2)c2nc3ccccc3s2)cc1 16044946 CGROYNICXGUEIN-GHIWRQRASA-N 470.638 7.283 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)O[C@@H](C(=O)Nc3cc(C)on3)c3ccccc3)c2Cl)cc1 16114375 XQICVNZXMVIWPN-JOCHJYFZSA-N 478.936 5.035 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)ccc1NC(=O)c1ccccc1 16282687 PTQAYXQGSFYELT-UHFFFAOYSA-N 465.578 6.041 0 40 JKAB CCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1 16689063 ZCPRAMDVLNJAPC-UHMRNKHDSA-N 454.054 7.012 0 40 JKAB C[C@H]1CN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)C[C@@H](C)O1 16712777 HSUABKKUDBTEBZ-CALCHBBNSA-N 452.480 5.720 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(-c3ccccc3)csc2c1=O 16845025 DGKHXZQBIJBZHA-UHFFFAOYSA-N 486.416 5.155 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)csc2c(=O)n1CC 16845161 VIBBFJAYYICOLQ-UHFFFAOYSA-N 465.600 5.274 0 40 JKAB O[C@@H](CSCc1cccc(C(F)(F)F)c1)[C@@H](O)CSCc1cccc(C(F)(F)F)c1 19626891 INSPSULZDGOIIL-ROUUACIJSA-N 470.500 5.613 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(F)c(F)c1 20011447 GCCZOWRBKHLADP-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB Cc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c2ccccc2)cc1 20453084 IKOADQAWIWHZAA-HHHXNRCGSA-N 476.642 5.388 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(-c4ccc(CO)o4)cc3)o2)cc1Cl 22751300 KXHAVEUEXZHJHY-JLHYYAGUSA-N 492.984 6.187 0 40 JKAB Cc1ccccc1-n1c(SCc2ncc(-c3cccc(Cl)c3)o2)nnc1-c1cccnc1 24047379 AWUPTQZLNBVCIP-UHFFFAOYSA-N 459.962 6.238 0 40 JKAB C[C@H](SCc1ncc(-c2ccc(Cl)cc2)o1)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 25092729 HCAPRDIEJFNFOJ-LBPRGKRZSA-N 469.975 6.547 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12)N1CCc2ccccc2C1 27489058 SLODJUROODFHKZ-JGCGQSQUSA-N 497.598 5.965 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(COc4ccc(C)cc4)o3)cs2)cc1OC 31621607 GSWYHUBTZJAGEC-UHFFFAOYSA-N 455.561 5.390 0 40 JKAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cccc2c(Br)cccc12 32127913 YMEZNPKPMJIWPB-UHFFFAOYSA-N 478.375 5.638 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=N/[N+]2=C2/NC(=O)S/C2=C\c2ccccc2)cc1 32597980 MXCJWXGTNLIFNG-CGBWALKFSA-O 490.608 6.606 0 40 JKAB CCS(=O)(=O)c1ccc2oc(SCC(=O)NCCC(c3ccccc3)c3ccccc3)nc2c1 32741606 KSMZFLFVIPKHSM-UHFFFAOYSA-N 494.638 5.052 0 40 JKAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1 32966574 NAHJKBRTCCKLKG-UHFFFAOYSA-N 499.917 5.569 0 40 JKAB Cc1ccc(C)c(Sc2cc(N3CCC(C(=O)NCCC4=CCCCC4)CC3)ncn2)c1 33312051 XRDCPGICOBLDFC-UHFFFAOYSA-N 450.652 5.468 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1NC(=O)c1ccccc1F 33414816 CKJCTWARZIIVAE-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)C2=O)o1 33592142 WHSMZFMLNDIIAE-FSJBWODESA-N 490.512 5.445 0 40 JKAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@H]2C1=O 34762558 CICFCRFDQMHNBT-ZLNRFVROSA-N 498.457 5.035 0 40 JKAB CC(C)Oc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 36352176 QDPXEUPAMWBUJY-NOZRDPDXSA-N 497.820 7.132 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 38834404 RKAMDSPSGKYYCQ-IBGZPJMESA-N 455.385 6.636 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1cccs1)Nc1ccccc1C(F)(F)F 46022287 HDCBHFDVNCACPV-UHFFFAOYSA-N 465.566 6.391 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1cc(F)ccc1Cl 51357603 YWIGPHHEFDEFHY-UHFFFAOYSA-N 471.916 5.107 0 40 JKAB O=C(Cc1ccc(Cl)cc1)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1 57316502 QIDKLNSHKLOPAZ-UHFFFAOYSA-N 463.784 5.096 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985577 YAVWZXVTABIXCZ-DEOSSOPVSA-N 499.032 5.541 0 40 JKAB Cc1cccc(-n2c(SCC(=O)NCc3ccccc3Cl)nc3ccsc3c2=O)c1C 67217101 GWRNXSLKAQLVIU-UHFFFAOYSA-N 470.019 5.126 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 70691568 CZCROZIJKBXZDP-BGXUCNHISA-N 456.667 6.285 0 40 JKAB biogenic O=c1c2sccc2nc(SCc2ccc(F)cc2Cl)n1CCCN1CCCCC1 71768756 GGCYSWJGRCYVID-UHFFFAOYSA-N 452.020 5.419 0 40 JKAB O=C(c1ccc(C(=O)N(c2ccccc2)C2CCCCC2)cc1)N(c1ccccc1)C1CCCCC1 71788718 MYMYTZCPVTYTLE-UHFFFAOYSA-N 480.652 7.646 0 40 JKAB COc1c2c(cc3c1[C@H](c1ccccc1)CC(=O)O3)/C=C/CCCC(=O)CCC[C@H](C)OC2=O 79191208 KAIDUUNCYDXEDE-YFVUJZLPSA-N 462.542 5.618 0 40 JKAB N=C1C(c2nc3ccccc3s2)=C(Nc2ccc(F)cc2)S[C@@H]1C(=O)Nc1ccccc1Cl 95351696 PWGSEFPCOWGYJH-NRFANRHFSA-N 495.004 6.643 0 40 JKAB COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccc(Cl)cc3)C2)c(OC)c1 95945110 FTOLVRGVFZGDRC-HSZRJFAPSA-N 470.978 5.206 0 40 JKAB COc1ccc([C@@H]2CC(c3c(-c4ccc(C)cc4)c4ccccc4[nH]c3=O)=NN2C(C)=O)cc1 95945534 AIYFAQAUKYXREG-VWLOTQADSA-N 451.526 5.210 0 40 JKAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cccc(NC(=O)c2c(Cl)cccc2Cl)c1 96116437 RXIDSIMTTXMWJU-LAUBAEHRSA-N 460.405 5.240 0 40 JKAB biogenic Cc1ccc(NS(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)c(Br)c1 98072973 YRSXYZHWYMQCKZ-UHFFFAOYSA-N 473.108 5.340 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@H](C3=C(c3ccc(F)cc3)c3ccc(F)cc3)[C@H]2C(=O)N1c1cc(F)cc(F)c1 101003564 AQTLSYSIEVDHAD-SAZLYLDSSA-N 475.441 5.667 0 40 JKAB O=C(O)CC12C[C@@H]3C[C@@H](C1)CC(n1ncc(Nc4cccc5ccccc45)c(Cl)c1=O)(C3)C2 101257234 ZWTRZPPDCDUROL-ZKDOXIPUSA-N 463.965 5.564 0 40 JKAB COc1ccc(-c2csc(C3=C(O)CN(CCC4CCN(Cc5ccccc5)CC4)C3=N)n2)cc1 102726131 YHCAXJUOGWILFH-UHFFFAOYSA-N 488.657 5.683 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@H]1c1ccc(C)cc1 102858733 JMVORBDZGYLQBX-WBBHLRKXSA-N 478.636 7.863 0 40 JKAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)C1CCN(C(=O)CCc2ccccc2)CC1 106069765 PDHBOWVDSXMQAK-UHFFFAOYSA-N 492.623 5.027 0 40 JKAB NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12 106179966 CAVBLZMNWJPVQT-QMMLZNLJSA-N 455.587 5.043 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 113966330 LAHNIPOZKUIYIK-NRFANRHFSA-N 450.604 5.069 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 222630659 KQAHUHLOSKIPPZ-INIZCTEOSA-N 451.007 5.044 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222977169 LKRRCALEWWPDEX-KRWDZBQOSA-N 463.449 5.820 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(C)cc1 223204560 NNEQVSPNFIUISH-RBUKOAKNSA-N 491.495 5.323 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223208272 CMVFLCOOBWGXMU-GDLZYMKVSA-N 484.684 6.001 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223316768 NYSFEQQWVVMVFM-OAQYLSRUSA-N 481.489 5.949 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCSCc1ccc(Cl)c(Cl)c1 223368072 HGNYDLOEFYRGJT-HMAPJEAMSA-N 489.424 5.715 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 223412917 SQHYWDJGLAUWJJ-LOSJGSFVSA-N 497.649 5.663 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)/C(=C/c1cccs1)NC(=O)c1ccccc1 223479056 IMWQTQODAZIGAQ-NKFKGCMQSA-N 456.592 6.309 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1Cc1ccccc1 223533337 PVCSUOYLZNTSIC-FTJBHMTQSA-N 453.615 5.116 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 223708246 WVDWKKYHNTWFGW-AFMDSPMNSA-N 499.001 5.716 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 223716713 PVUOOPPERZVGAS-YADHBBJMSA-N 489.428 5.105 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223769650 OBGVJILAHLCFKT-FTJBHMTQSA-N 469.614 5.124 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223905140 KOYYDAGWUQVTNW-SFHVURJKSA-N 493.500 6.260 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)cc1 223944157 ISYIQAHXAZGKGY-RRPNLBNLSA-N 499.615 5.025 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(Cl)cc3)ccc2Cl)c1 223967199 PQFWBBLFMXDNTN-UHFFFAOYSA-N 493.412 5.220 0 40 JKAB COc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1 224037398 DPHIHBPESKJZGK-HSZRJFAPSA-N 484.640 5.693 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 224184569 QDXUKLJUTXVPJP-HHHXNRCGSA-N 488.697 5.865 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224478191 WZAXIWGRKNCUMA-RPWUZVMVSA-N 480.420 7.134 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1cccc(Cl)c1 224490280 NVJMPBVPMUESHJ-UHFFFAOYSA-N 473.956 7.362 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224551966 BYCRNAXFAUEKTM-QFIPXVFZSA-N 481.489 5.806 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C)ccc2OC)cc1COc1ccc(-c2ccccc2)cc1 224556576 KHUDOCWCVDHJKE-UHFFFAOYSA-N 467.565 6.901 0 40 JKAB C[C@H](CNC(=O)c1ccc(CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1)c1ccccc1 224737441 HVDKBHWMKSXETN-QGZVFWFLSA-N 491.440 5.493 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 224740755 WMIPWWSUTXUOIG-JOCHJYFZSA-N 465.034 5.292 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224787834 NANMFJGCFCZQHZ-NDEPHWFRSA-N 470.613 5.073 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccccc2)cc1 224856849 SGVMROSINGCUKN-UHFFFAOYSA-N 492.519 5.543 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 224874474 HFHVVYXXMJETME-INIZCTEOSA-N 497.850 5.892 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 224878925 AOSFNYKDBAFCKH-JOCHJYFZSA-N 463.043 5.020 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)N(Cc1ccccc1)Cc1ccccc1 224879234 AJQYWUXDYHGPLE-UHFFFAOYSA-N 475.386 6.266 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225244410 QQFZHMUFIDBTBQ-PMERELPUSA-N 482.668 5.935 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 225339191 VPPIQWUHTTYFOV-CLJLJLNGSA-N 489.044 6.490 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 225460874 WJVFETYCSWVEND-AREMUKBSSA-N 497.466 6.092 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 225639161 MBSSXJBGRLALMX-CVDCTZTESA-N 461.071 5.604 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)c1 225656968 XTMAFSVWOXNEON-SVBPBHIXSA-N 487.673 5.698 0 40 JKAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(Oc2ccccc2)cc(Oc2ccccc2)n1 225919037 LRVMYDDLLMUPRK-UHFFFAOYSA-N 494.576 6.808 0 40 JKAB CC(C)(C)CNC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 226065630 AHAAXXQQSJACMT-UHFFFAOYSA-N 477.841 5.000 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(CCC(=O)N(CCO)Cc4ccncc4)ccc3O2)cc1 257208246 BLIFLAVMTIQBRL-PMERELPUSA-N 472.629 5.095 0 40 JKAB CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2cccc3[nH]ccc23)CC1 257211369 BYPQMBSGXMLUCC-UHFFFAOYSA-N 481.640 5.878 0 40 JKAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Cl)c2Cl)CC1 408556756 JQYCGWFXGSGORZ-UHFFFAOYSA-N 491.824 5.085 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1NC(=O)c1ccccc1F 408557216 MEJOYFXKPHBFIX-UHFFFAOYSA-N 483.348 5.584 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc5ccccc45)C3)cc2)cc1 408643843 RYGJPFJZKUJTJL-QFIPXVFZSA-N 478.592 6.921 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(Cl)cc2)c1 408697576 IARDUVQOWGEBPK-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(F)cc3)n2)c1 408697639 IXCNQHPMXNLFCC-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCc3ccccc3Cl)cc2)cc1 408733022 CYNFKEWNNXAXOC-HHHXNRCGSA-N 454.957 6.999 0 40 JKAB O=C1N[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)Nc2c1sc(=S)n2-c1ccccc1 408976057 OXJBEMRIMHXTLF-NRFANRHFSA-N 480.014 6.355 0 40 JKAB CCc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 409027699 PDHKIIPSNZUQTO-UHFFFAOYSA-N 496.938 5.755 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O)Nc1ccccc1F 409069802 WTKQBNFUDSHQHE-BKUYFWCQSA-N 498.988 6.305 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1)Nc1ccc(F)cc1 409102949 UVEGQUZJTJLCED-UHFFFAOYSA-N 456.905 5.597 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)C1=O 409214901 YRDYXNICSSKOMK-PGECNJAHSA-N 462.571 5.376 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O 409225727 KNFSROSVIWFHCA-UNOMPAQXSA-N 484.339 5.347 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O 409234361 ZONFHLORLCTLLE-HZHRSRAPSA-N 492.000 5.585 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Br)c1O[C@H](C)CC 409246745 DCNNWSBKZJWQIU-IYSPOMMRSA-N 473.367 5.118 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409268631 WVMACNXQOMHABW-NXTWQOBISA-N 491.404 7.137 0 40 JKAB O=C1S/C(=C\c2ccc(OCCOc3ccccc3)cc2)C(=O)N1c1ccc(Cl)cc1 409353554 NCZMZCCOQYYYMW-JWGURIENSA-N 451.931 6.039 0 40 JKAB Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)c2)cc1C 409377663 KBRMJVLPUJPRSW-OYKKKHCWSA-N 490.556 5.697 0 40 JKAB CC(C)(CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CNCCCCCO2)c1ccccc1F 643583678 HGTITKGURLCYKH-UHFFFAOYSA-N 474.620 5.776 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)c(OC)c1 1505456497 NGWFASPUSHWAMK-ZJSXRUAMSA-N 465.347 5.709 0 40 JKAB C[C@H](CCC(=O)Nc1ccccc1)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 1889041887 PDSXWZASFPIWEW-AJFMXVSDSA-N 483.693 5.003 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@@H](c4cccc(-c5ccccc5F)n4)C3)CCOCC2)c1 2037845470 DWEXXQHJNQRHSX-JOCHJYFZSA-N 458.577 5.651 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 826899 NTSJQSZKEBKSFE-UHFFFAOYSA-N 468.468 5.594 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)cc1 863271 BGJGGHHJDSZOGV-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1nc(-c2ccc(F)cc2)cs1 888493 QDRWIIJAVLKQBC-UHFFFAOYSA-N 456.593 5.564 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccccc1Br 901519 BFLQHHQPKGJZKH-UHFFFAOYSA-N 474.327 5.717 0 40 JKAB O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)Nc1ccccc1Cl 924630 QBVISDNVJNVOGN-UHFFFAOYSA-N 489.004 5.313 0 40 JKAB CCOC(=O)N1CCN([C@H](c2ccc(F)cc2)c2cc(CC)sc2NC(=O)c2ccccc2)CC1 1298709 VPAZEYKXPJCUIV-XMMPIXPASA-N 495.620 5.565 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2cc(Cl)ccc2Cl)o1 1299151 IYPYJYOCEBVRBI-UHFFFAOYSA-N 485.289 6.361 0 40 JKAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc(C)c3)c3ccc(Br)cc32)cc1 1320493 KZHRNCIZPNYICS-RUZDIDTESA-N 464.359 5.073 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)Cc1cccs1 1341457 MGVQETUBGYENFB-XMMPIXPASA-N 487.090 6.225 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3F)cc12 1371689 UKEXZRBYANSQNT-UHFFFAOYSA-N 473.504 5.247 0 40 JKAB COc1cc(OC)c(NC(=O)Oc2cc(C)c(I)cc2C)cc1Cl 1560684 WSEMKPLALRGERY-UHFFFAOYSA-N 461.683 5.190 0 40 JKAB Cc1ccc(-c2nc(NC(=O)COc3ccc(Br)cc3C(C)(C)C)sc2C)cc1 1771041 WUIJMWYPDRPUHL-UHFFFAOYSA-N 473.436 6.504 0 40 JKAB CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1cc2c(cc1Cl)OCO2 1902830 ZVQBINQRDNHOJK-UHFFFAOYSA-N 490.983 7.544 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(Cc2ccc(NC(=O)c3ccccc3OC)cc2)cc1 2025790 IKAVQFFPDAMPKU-UHFFFAOYSA-N 466.537 5.799 0 40 JKAB CC(C)Cc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3)c2C(=O)OC(C)C)cc1 2107862 OQERPCVWZKOTSJ-UHFFFAOYSA-N 456.007 7.085 0 40 JKAB O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(OCc3ccccc3Br)cc2o1 2115834 ACYDQVSKFSOSML-UHFFFAOYSA-N 475.294 5.908 0 40 JKAB biogenic COc1ccccc1CNC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1 2125196 MSIDJTNDBAEMGI-UHFFFAOYSA-N 486.369 6.084 0 40 JKAB biogenic Nc1ncc(Oc2ccccc2Br)c(-c2ccc(OCc3ccc(F)cc3)cc2O)n1 2205104 IDDFXDFZKGSZGB-UHFFFAOYSA-N 482.309 5.704 0 40 JKAB biogenic COc1ccc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 2237814 BODYXBSTVCFCHX-SANMLTNESA-N 499.563 5.224 0 40 JKAB COc1cccc(-c2c(NC(=O)c3ccccc3Cl)n(-c3ccc(C)c(C)c3)nc(C)c2=O)c1 2332806 DDEBLSXZRBRKRS-UHFFFAOYSA-N 473.960 5.739 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1F 2362821 DBHYTWXUWXSEGN-UHFFFAOYSA-N 486.931 5.509 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C 2400081 HTEBVZSAKQNTMK-SFHVURJKSA-N 491.783 6.576 0 40 JKAB COc1cccc(N2CCN(C(=O)c3cc4c(C)nn(-c5ccc(Cl)cc5)c4s3)CC2)c1 2407905 GBLPKWKGPJOOFC-UHFFFAOYSA-N 466.994 5.020 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Cl)c(Cl)c1)N(C[C@H]1CCCO1)C3=O 2421358 IFDLMBCFZGQDQG-VFNWGFHPSA-N 458.341 5.441 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2ccccc2Cl)cc1 2450942 YHCHRLVQRDMDKJ-UHFFFAOYSA-N 477.033 6.552 0 40 JKAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(Cl)c2)cc1 2717656 WEYIWNMOSIVCQE-HSZRJFAPSA-N 499.032 5.741 0 40 JKAB CCn1nc(C)c(NC(=O)c2sc3c(Br)ccc(OC(F)F)c3c2Cl)c1C 2796963 OIHRRVLOUQUDFF-UHFFFAOYSA-N 478.746 6.004 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2Cl)cc1OC 2916754 GMFXJWLWKMDLKP-LOSJGSFVSA-N 472.932 5.161 0 40 JKAB CC[C@@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)Nc1ccc(F)cc1 2969430 VUCAUCLOQZRPHM-OAQYLSRUSA-N 457.534 5.593 0 40 JKAB O=C(c1ccc(Cl)c(Cl)c1)c1oc2ccccc2c1CSc1cccc(C(F)(F)F)c1 3051081 RWTAOZGVKVMEQO-UHFFFAOYSA-N 481.322 8.282 0 40 JKAB C[C@H]1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc2N1C(=O)c1ccc(Cl)cc1 3132982 WGQYUIWRIIUSSA-AWEZNQCLSA-N 459.760 6.229 0 40 JKAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(SC(F)F)cc2)cc1 3187895 ZNDZJNIHKDBBIW-QFIPXVFZSA-N 488.581 5.064 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1ccc(OC(F)(F)F)cc1)CC2 3235307 LATXUOXFGHMDCZ-OAQYLSRUSA-N 463.477 5.452 0 40 JKAB CCCNC(=S)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 3246522 DOIWQVFPZDPROU-UHFFFAOYSA-N 478.061 6.748 0 40 JKAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1 3263251 FKJWHCIDTOMQEV-UHFFFAOYSA-N 450.585 5.619 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)Sc1ncnc2sc(C)c(C)c12 3307849 BQTUEKGKMBGCSA-HNNXBMFYSA-N 497.667 6.333 0 40 JKAB O=C(N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccccc1Br 3388332 OKLNBEXNQNAIEI-CQSZACIVSA-N 499.620 5.001 0 40 JKAB CCCCCOc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC 3636455 QSKXWCQBBKAAJE-HSZRJFAPSA-N 474.623 5.114 0 40 JKAB COc1ccc(CCN2[C@H](CC(=O)c3ccccc3)CCC[C@H]2CC(=O)c2ccccc2)cc1 5082455 AMSBWFOEIREWJZ-SVBPBHIXSA-N 455.598 6.007 0 40 JKAB CCCCCCc1ccc(NC(=S)N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc1 6077881 COYOBMOKUXFHGF-GOSISDBHSA-N 466.906 5.954 0 40 JKAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C(C)(C)C)C3 6547278 OYVALFYIPWZOSP-HNNXBMFYSA-N 456.633 5.253 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3c([nH]c4ccccc43)c2=O)c1 8601081 JBCBJQZZVNNMQK-UHFFFAOYSA-N 498.608 5.532 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2ccccc2)CC1=O 8606505 RTQGBTWUDDXILJ-JOCHJYFZSA-N 469.585 5.815 0 40 JKAB O=C(c1cc2sccc2n1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1 8672549 ZNLGNSHCFAJSTE-UHFFFAOYSA-N 458.612 5.323 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)n1C1CCCCC1 8724466 LANXYWUGTHSXSN-ZWKOTPCHSA-N 482.625 5.956 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1nn(-c2ccc(Cl)cc2)c(=O)cc1C(F)(F)F 8762320 LVFAHEOYAMRVAR-UHFFFAOYSA-N 461.749 5.176 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 8831471 XBSJRODOMPFVCW-UHFFFAOYSA-N 469.994 6.164 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)n(-c3ccccc3)n2)cc1 8854831 XUEIUATWJAPPNF-UHFFFAOYSA-N 454.570 5.688 0 40 JKAB Cn1nc(-c2ccccc2)c(COC(=O)c2cccc(C(F)(F)F)c2)c1Oc1ccc(F)cc1 8887989 GMYWCBFQUDWBFD-UHFFFAOYSA-N 470.422 6.394 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@@H]2C)c1C 8987325 LWCJIKDVPUCCDF-HTAPYJJXSA-N 467.639 5.131 0 40 JKAB CCc1ccccc1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3OC)c2c1N 9015774 QUAAVFPKMSHAOM-UHFFFAOYSA-N 479.605 7.036 0 40 JKAB Cc1cccn2c(=O)cc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)nc12 9056149 UQYICILNRBSILZ-UHFFFAOYSA-N 451.621 5.044 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4cccc5ccccc45)cc3)o2)cc1 9062225 FEFLAVIKWIRGCF-UHFFFAOYSA-N 464.481 5.403 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1 9064972 KGSCKVRONLPVDY-UHFFFAOYSA-N 460.559 5.360 0 40 JKAB COc1ccc(-c2noc(CN(C)C(=O)c3ccc(OCc4ccccc4Cl)cc3)n2)cc1OC 9095294 ICWRPKRMMDQPGI-UHFFFAOYSA-N 493.947 5.258 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1 9192409 JSYBOGBAUXYCQX-QHCPKHFHSA-N 457.493 5.634 0 40 JKAB Brc1ccc(CSc2nnc(-c3ccc(I)cc3)o2)cc1 9200228 KDCVGFXPZGTYAX-UHFFFAOYSA-N 473.133 5.396 0 40 JKAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 9218975 JCRLCFAPNGAHAN-IBGZPJMESA-N 471.582 5.334 0 40 JKAB Cc1cccc(C)c1OCc1nc2c3c(ncn2n1)Oc1cc(O)ccc1[C@H]3c1ccccc1 9242356 GYHHIRRZEURWMA-HSZRJFAPSA-N 450.498 5.312 0 40 JKAB Cc1cccc2sc(NC(=O)c3cc(S(=O)(=O)N(C)c4ccc(F)cc4)ccc3Cl)nc12 9257697 AJDXVVRNSURIGK-UHFFFAOYSA-N 489.981 5.475 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)Nc2ccc(Cl)cc2)c1 9282860 FJRJYSAVSSGWSB-UHFFFAOYSA-N 466.346 5.447 0 40 JKAB CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 9409100 LPHIKWZZCPMSOJ-QFIPXVFZSA-N 460.361 5.449 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cn(Cc2ccccc2)nc1-c1ccc(OC)c(OC)c1 9461573 HLLBFPXGQIYMGW-UHFFFAOYSA-N 457.530 5.185 0 40 JKAB Cc1cc(Br)cc2c(C(=O)OCC(=O)c3ccc(Cl)cc3)cc(-c3ccccc3)nc12 9500241 UBHGRPHIOJJYLC-UHFFFAOYSA-N 494.772 6.666 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2-c2ccccc2)cc1Cl 9526202 YSZYFKGPKWQKMI-UHFFFAOYSA-N 499.039 6.704 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 9570873 MJLUJKSXOUZUJN-UHFFFAOYSA-N 463.006 5.859 0 40 JKAB COc1cc2ncc(S(=O)(=O)c3ccc(C)cc3)c(Nc3ccc(F)cc3)c2cc1OC 9838593 XXMOKUCDFXLYFW-UHFFFAOYSA-N 452.507 5.276 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccc(F)cc1)Nc1ccc(Cl)cc1 9934167 CKMXMQHEXOOZMC-OAQYLSRUSA-N 486.330 5.499 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 10110519 ZSEVFBRLEIIBTE-UHFFFAOYSA-N 450.604 5.084 0 40 JKAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC(=O)Nc1c(Cl)cccc1Cl 10696546 HISJDGBWCZAHFI-UHFFFAOYSA-N 455.750 5.874 0 40 JKAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1)N(Cc1ccccc1)Cc1ccccc1 10770744 DRGQRUATJMTSFT-OAQYLSRUSA-N 489.062 5.031 0 40 JKAB CCOc1ccccc1/N=c1\ccn(-c2ccc(CC)cc2)nc1C(=O)Nc1ccccc1OCC 11917664 WIMGHQLYXZOKPJ-QCWLDUFUSA-N 482.584 5.717 0 40 JKAB O=C(CCc1nnc(-c2cccc(C(F)(F)F)c2)o1)Nc1ccc(OCC(F)(F)F)cc1 11984406 OIQAMKUJOYDMCS-UHFFFAOYSA-N 459.346 5.268 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)Nc4ccccc4C)sc3n2)cc1 12249976 AGMMIJNJQMHAPG-UHFFFAOYSA-N 463.606 7.390 0 40 JKAB CCOc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccc(Br)cc3)c3ccccn23)cc1 12342079 SORAYJYNWLIFFN-UHFFFAOYSA-N 478.346 5.166 0 40 JKAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2 12418764 XCXPPUMRGHYOCI-XCUQELHLSA-N 485.477 5.159 0 40 JKAB COc1cc(Br)cc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)c1OCc1ccccc1 12418893 GZWPPRDGCBIDEH-ZCBGOQAOSA-N 490.353 6.046 0 40 JKAB COc1ccc(C2=Nc3ccc(OC)cc3C(c3ccc(OCc4ccccc4)c(OC)c3)=NN2)cc1 12497606 IEGJGYNGWCVXOL-UHFFFAOYSA-N 493.563 5.725 0 40 JKAB CC(=O)c1sc(N2N=C3/C(=C/c4ccccc4Cl)CCC[C@H]3[C@@H]2c2ccccc2Cl)nc1C 12500677 TVUDQEUXLLGPQC-WUXVFSKWSA-N 496.463 7.762 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc12 12567165 BFQXTVIRRFTHRG-UHFFFAOYSA-N 466.994 5.197 0 40 JKAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(Br)c(C)c1)n2CC 12603903 QGZAVNNXDWJZRA-UHFFFAOYSA-N 476.396 5.035 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C2CCC(C(C)(C)C)CC2)cc1 12604620 JESNZISZKBFXFB-QGPIEZSZSA-N 476.617 5.769 0 40 JKAB Cc1occc1-c1nnc(Sc2nc(CN3CCC(C)CC3)nc3sc4c(c23)CCC4)n1C 12647928 ZMFQNODVGMOAOG-UHFFFAOYSA-N 480.663 5.260 0 40 JKAB CC(C)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C(=O)c1ccccc1OCc1ccccc1Cl 12684250 KGQPHTYZUSYTAZ-UHFFFAOYSA-N 496.394 6.673 0 40 JKAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)C1=O 12734040 URMXZDVFTLYMEE-QDPGVEIFSA-N 485.609 5.032 0 40 JKAB O=C(OCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)c1cnc2ccccc2c1C(F)(F)F 12878699 WQPQBBIHRFZSLG-OAHLLOKOSA-N 499.514 5.426 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1ncc(-c2ccc(F)cc2F)o1 12944403 VQGXCLRMASKWRG-UHFFFAOYSA-N 481.421 5.058 0 40 JKAB CCCCn1c(-c2ccc(OC)cc2)nn(CN(C)CC(=O)Nc2ccc(Cl)cc2)c1=S 13069289 WYVJWZPDIFLHCQ-UHFFFAOYSA-N 474.030 5.071 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)c1 13102113 LIJFQQRRPTXZBQ-UHFFFAOYSA-N 453.539 5.643 0 40 JKAB O=C(COCc1nc2ccccc2s1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 13114911 JGVGATPGAFVUMG-UHFFFAOYSA-N 485.487 5.723 0 40 JKAB O=C(OCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1cc2c(s1)CCCC2 13129372 BNTYGTBRIDDAHN-NRFANRHFSA-N 490.046 5.547 0 40 JKAB CC(=O)N(c1nc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cs1)c1ccc(F)cc1F 13299678 TXMXKOQIMAXRCU-BQYQJAHWSA-N 451.454 5.523 0 40 JKAB Cc1cccc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c12 13500317 TVHOGANEMAWNMN-HHHXNRCGSA-N 484.648 5.728 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500810 LUIFOVFANGGKSB-HHHXNRCGSA-N 498.675 6.180 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C(C)=O)cc2)cc1 13502368 PIBPXVFEGDDYCV-MUUNZHRXSA-N 499.611 5.520 0 40 JKAB Clc1ccc(Cn2c(-c3ccc(-c4ccccc4)cc3)cs/c2=N\c2ccccc2Cl)cc1 13527835 LVPYILUMRAZADJ-PNOGMODKSA-N 487.455 8.471 0 40 JKAB Cc1ccc(C(=O)N2CCc3cc(-c4nc(NC(=O)CN5CCCCC5)sc4C)ccc32)cc1 13564954 FHTIZRGPUPBFFR-UHFFFAOYSA-N 474.630 5.054 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13682309 HGHJSDKJDOQJSL-KRWDZBQOSA-N 469.434 5.045 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1SCc1ccccc1 13683183 PRDBGNHUVXCJOA-UHFFFAOYSA-N 480.655 5.796 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCO2 14495384 DIXWDIYSZFRSNI-UHFFFAOYSA-N 475.353 5.705 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OC)N(C(C)=O)c1ccccc1-2 15016113 SCPRYAGKKTVFOF-VWLOTQADSA-N 494.617 5.672 0 40 JKAB COc1ccc(C(=O)c2oc3cc(NC(=O)c4ccc(Br)cc4)ccc3c2C)cc1 15729416 DIRGVVRQIXYBMA-UHFFFAOYSA-N 464.315 5.996 0 40 JKAB biogenic Cc1nc(-c2cccs2)c(CC(=O)Nc2ccc(OCc3ccc(Cl)cc3)cc2)s1 15840234 URQCBCRZDJANLR-UHFFFAOYSA-N 455.004 6.594 0 40 JKAB CCOc1cc([C@H]2NC(=O)c3c(sc(C)c3C)N2)ccc1OC(=O)c1ccccc1Cl 16157457 LPDMTHBIAIQRBM-FQEVSTJZSA-N 456.951 5.490 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c1 16268965 HLOOSDZXDQKNSL-UHFFFAOYSA-N 465.582 5.626 0 40 JKAB C[C@H](CCCNC(=O)Nc1cccc2ccccc12)CNC(=O)Nc1cccc2ccccc12 16576275 IHCDMGZVWZSIFY-HXUWFJFHSA-N 454.574 6.353 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)sc(C)c1C 16683002 QDNQRCNOTXJZRZ-UHFFFAOYSA-N 467.037 6.049 0 40 JKAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nc2c(-c3ccccc3)csc2c1=O 16845229 WIGVDJQQKIZDQJ-UHFFFAOYSA-N 453.564 5.323 0 40 JKAB CSc1nc2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)cc2s1 17051026 ODZXTZCSBNGYMR-UHFFFAOYSA-N 469.613 5.380 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)c(Cl)c2)cc1C 17246441 NMOPXVXCIZNHFO-UHFFFAOYSA-N 452.967 5.753 0 40 JKAB CCCCCCOC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18247045 XJDWJKLCXCOQDF-SALAOISXSA-N 479.576 5.820 0 40 JKAB O=C(Nc1ccccc1Br)c1cc2c(-c3ccccc3)nn(-c3ccccc3)c2s1 20070071 WCXBUGVRHQDITF-UHFFFAOYSA-N 474.383 6.769 0 40 JKAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 20152442 FCCKUBCDCFMSBP-UHFFFAOYSA-N 466.946 5.788 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4cccc5ccccc45)cc3)nc2c1 20342440 VGNUWPDBBCPDIF-IBGZPJMESA-N 450.538 7.179 0 40 JKAB CCCOc1ccc(Br)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20347241 FPHZLUUTORCPPK-UHFFFAOYSA-N 493.445 5.785 0 40 JKAB O=C(NC(=S)Nc1ccc(C(=O)OC2CCCCC2)cc1)c1ccc(Br)cc1 20412235 JVNIKEIVJAUPGR-UHFFFAOYSA-N 461.381 5.065 0 40 JKAB COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 20452509 DJWWOTSKJFQKAI-KRWDZBQOSA-N 472.994 5.257 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(OC)c(Cl)c4)cc3n2)cc1 20594936 PYSBCUKMFWLLHS-UHFFFAOYSA-N 469.372 6.331 0 40 JKAB N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 22008469 SRVJQTROLWUZRB-CPCREDONSA-N 464.653 5.621 0 40 JKAB in-vitro Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 22529640 ABQXXDUYMBZEHN-LJQANCHMSA-N 456.995 5.030 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(I)cc3)o2)cc1Cl 22572791 USXNXJMLQKSUJD-PKNBQFBNSA-N 463.702 6.165 0 40 JKAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccn23)cc1OC 22760634 SWAZXPOGZKGYLM-UHFFFAOYSA-N 484.339 5.329 0 40 JKAB c1ccc(C(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)c2ccccc2)cc1 25394404 AJUYGOADWSYRTB-UHFFFAOYSA-N 456.615 5.214 0 40 JKAB C[C@@H](NC(=O)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1cccc(Cl)c1 26309704 HZSDVEPSUDXTNH-LJQANCHMSA-N 461.993 5.690 0 40 JKAB CC1(C)[C@H](C=C(Cl)Cl)[C@H]1c1nc2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2n1 27024360 VXIBCUGCSLNEHD-XPXYSCHSSA-N 461.201 5.064 0 40 JKAB CCOc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Br)cc1 28403457 YJKLVXSNVPGZJT-UHFFFAOYSA-N 462.344 5.322 0 40 JKAB COc1ccc(C(=O)n2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)cc1OC 28535427 ISZLTYXKTFWSJU-UHFFFAOYSA-N 483.446 5.200 0 40 JKAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 32126834 TZFUZXGRJMTTRZ-UHFFFAOYSA-N 493.017 5.403 0 40 JKAB C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1 32927349 BNINCEJULSVTEZ-AWEZNQCLSA-N 494.810 5.014 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2s1 33018273 YSEITBHZFMZUOJ-UHFFFAOYSA-N 483.018 6.633 0 40 JKAB CCN(CC)C(=O)c1ccc2c(=O)n(-c3cccc(OC)c3)c(SCc3ccccc3)nc2c1 33078107 HGJNNDBFXVMLHI-UHFFFAOYSA-N 473.598 5.169 0 40 JKAB CSc1ccc(-c2noc(-c3nnn(Cc4nc(-c5cccc(Cl)c5)oc4C)c3C)n2)cc1 33296916 ZPUFGGCQCMMTMZ-UHFFFAOYSA-N 478.965 5.691 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3)nc2c1 33390012 QTXVUBUEKDPABK-UHFFFAOYSA-N 467.481 7.039 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 33653291 MRTLOEFBDOJKLJ-UHFFFAOYSA-N 484.493 5.790 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cc(F)ccc3F)cc1)=NCC2 33875804 HILCKZCQHCXREC-UHFFFAOYSA-N 451.473 5.214 0 40 JKAB O=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3Cl)c(=O)c21)NCCC1=CCCCC1 35399915 NPLOVSLXQFDSIR-UHFFFAOYSA-N 492.982 5.199 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccc(C)cc3C)=NC2=O)ccc1OCc1ccc(Cl)cc1 35645833 HBWJJHXHLLQZBT-MFKUBSTISA-N 493.028 7.017 0 40 JKAB Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)CC2)cc1 39767575 TUZYJHFCYPVCHJ-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB CCN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 39985280 FZJXRUMLEHGHAS-UHFFFAOYSA-N 491.440 5.233 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 44886060 HLGWHVJAWZWKIY-VWLOTQADSA-N 495.000 6.090 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 44900579 HRHXOHNJOIWZPO-ZEQKJWHPSA-N 465.018 5.995 0 40 JKAB COc1cccc(C(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(Cl)cc4)c3)cc2)c1 49421859 ICISINKAPCFZQL-UHFFFAOYSA-N 460.921 5.098 0 40 JKAB Cc1cc(=O)c(C(=O)N(C2CC2)[C@@H](C)c2ccccc2F)nn1-c1ccccc1C(F)(F)F 58167440 KTTLYZUYYHIRLY-HNNXBMFYSA-N 459.443 5.065 0 40 JKAB CC(=O)c1cccc(NC(=O)NC[C@@]2(C)C[C@@H](NC(=O)Nc3cccc(C(C)=O)c3)CC(C)(C)C2)c1 59461439 SHYDMYWTDOTQSR-CUBQBAPOSA-N 492.620 5.620 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(S[C@@H](C)C(=O)Nc3nccs3)sc2c1 59489616 ZBEKAELPFFNYNI-ZDUSSCGKSA-N 454.602 5.433 0 40 JKAB COc1cccc2cc(C(=O)Nc3nccs3)/c(=N/c3cccc(OC(F)(F)F)c3)oc12 67295930 KETGLBHHISFDOU-XHPQRKPJSA-N 461.421 5.281 0 40 JKAB O=C([C@@H]1C[C@@H]1c1cccc(Br)c1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 71924393 BMKPINDVGZISEM-PWIZWCRZSA-N 470.342 5.148 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1)c1ccccc1Cl 97657511 DFJLUHYGEQGBKS-LZSOQCRASA-N 464.905 5.506 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]32)c2ccc(C)cc2)cc1 100982519 HDSSIKKOKLEAJW-NFFAYCCRSA-N 499.532 6.746 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c3cc(Br)ccc3n2)cc1 101987110 HCEJKWOPQZQTPB-LANGDILFSA-N 491.473 7.342 0 40 JKAB CCOC(=O)CN1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(OC)c(OC)c1OC 102701307 PLDJJCFOJQYDRV-RUZDIDTESA-N 494.588 5.541 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1 106782054 FIRRSSZCUINOMV-ITYLOYPMSA-N 489.593 6.088 0 40 JKAB CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 107618484 PDQIHKIGQVGDGS-UHFFFAOYSA-N 466.415 6.074 0 40 JKAB CO[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC(C)(C)[C@@H]3C(C)(C)[C@@]132 119179002 ZGVKDKWTAFHTSH-IGAXASQMSA-N 456.799 9.005 0 40 JKAB CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 138835978 KIJYMQJTSQGBFF-WBVHZDCISA-N 477.775 5.546 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 222491496 DSOYMESPNPXFBI-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2cccc(C)c2C)cc1 222764781 SOZYTUQBDDKKIN-UHFFFAOYSA-N 472.610 5.277 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 222788221 BUEMJKKRBLKYNE-NRFANRHFSA-N 499.866 5.974 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 223270319 JZQORKIYRJAALW-HXUWFJFHSA-N 465.421 5.403 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1)S(C)(=O)=O 223291755 RFXMLGVBJWXQCP-UHFFFAOYSA-N 490.669 5.365 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCOc3ccccc3C(C)C)cc2)S(C)(=O)=O)c1 223824948 XQNRIYGSGXFYQP-UHFFFAOYSA-N 494.657 5.202 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)cc1 223869718 SCEFKTKGZIRDRS-RPBOFIJWSA-N 456.571 5.154 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223910777 XLTSIMNCRUGGDS-JWQCQUIFSA-N 458.562 5.724 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)cc1 224216989 AMXBBXVNKKLGJP-ZEQRLZLVSA-N 499.548 5.224 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 224244347 LMQSEFCRLNRATH-VWLOTQADSA-N 466.984 5.188 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)c1 224250970 KNCFIISZMRDFHL-JWQCQUIFSA-N 460.002 6.789 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224506131 LHEQHIABOOTKJS-FQEVSTJZSA-N 471.812 5.278 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1COc1cc(C)cc(C)c1 224531924 UDOIKYMWFKERSN-UHFFFAOYSA-N 454.364 6.296 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)c2ccccc2O1 224575889 HBMBKLOIHMVTGB-QFIPXVFZSA-N 472.651 5.048 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 224584241 USZFIGIXLMXGIR-GDLZYMKVSA-N 470.657 6.097 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224641326 FNHMTWFICRCLHK-AREMUKBSSA-N 493.047 5.446 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224748928 POQNRZMHEBWPQZ-JOCHJYFZSA-N 466.622 5.029 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCC3)c2C)c1 224836146 CRWPTBMTHYBNQH-UIOOFZCWSA-N 476.646 5.809 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224896782 FDWZJZSGQVVHOL-AREMUKBSSA-N 463.021 5.356 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Br)cc3F)o2)cc1 224909343 SPTAODBWDSNPEZ-UHFFFAOYSA-N 467.294 6.171 0 40 JKAB COc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224948186 WOVSWSJBQZDEDH-OAQYLSRUSA-N 466.622 5.064 0 40 JKAB COc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224956776 YFTMXKXZABNXJD-IBGZPJMESA-N 489.081 5.697 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1OCC 225062006 WAPOPDFJYGEDCF-UHFFFAOYSA-N 488.993 5.499 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1Cl 225127218 SFWVHXIRTOBCRI-XZOQPEGZSA-N 496.080 6.063 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225168421 RBEIOIBFWIAFBE-RTBURBONSA-N 459.030 5.348 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 225170412 QSLYCBHFCVGRNZ-GOSISDBHSA-N 460.590 5.064 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)c1 225173864 BHKQYUHNUMQNHA-HXUWFJFHSA-N 456.627 5.234 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n(-c2ccccc2)c1C 225518434 OEESQQLBBCPHNK-VSGBNLITSA-N 495.652 5.409 0 40 JKAB Cc1ccccc1OC[C@H](C)NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225637772 TWTZPJLLSHZXPJ-FQEVSTJZSA-N 460.643 6.277 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 225694046 NSMAHHKERXSPCT-VFNWGFHPSA-N 485.839 5.748 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 225695833 DEMQBZRRAZWDKS-BTYIYWSLSA-N 453.385 5.397 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 225747324 LCGQFWPIZMTPLY-FOIQADDNSA-N 469.384 5.233 0 40 JKAB CCOc1ccc([C@H](C)NC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1OCC 225750269 BQAAOBUJLTYRHR-IBGZPJMESA-N 466.672 6.824 0 40 JKAB Fc1ccc(C[n+]2cc(Br)cc(-c3nc4cc(Cl)ccc4o3)c2)c(Cl)c1 226308435 UILOLWRYNLQTRP-UHFFFAOYSA-N 453.118 6.039 0 40 JKAB CCCOc1ccc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)c2ccccc12 231426722 HBFHEUQNFZZFCB-UHFFFAOYSA-N 458.583 5.427 0 40 JKAB CN(CCCc1nc(N2CCC[C@@H]2c2cccc(Br)c2)ncc1C(=O)O)c1ccccc1 257210243 BTTQONQFDUHQDC-HSZRJFAPSA-N 495.421 5.348 0 40 JKAB Cc1cc(C)c(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(-c3cccc(Cl)c3)n2)c1 257244076 IJTBDIXXVUHJCK-UHFFFAOYSA-N 467.352 6.593 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3ccnc(-c4scnc4C)c3)C2)o1 257275967 NRUBMVIJOARYII-HXUWFJFHSA-N 474.586 5.121 0 40 JKAB Cc1ccccc1CCN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(C(C)C)cc1)O2 257316023 VDUDNENLPCZQTH-WJOKGBTCSA-N 485.624 5.824 0 40 JKAB CC(C)c1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)on1 257320362 VWLVSYBACLLCSB-AREMUKBSSA-N 488.028 5.155 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(I)cc1 408572542 JQSCRBSXFMZHEB-ACCUITESSA-N 474.323 5.078 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)Nc1ccccc1Cl 408574114 CFYITSBFNHQFBR-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB CCc1nnc(S/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)O)o1 408633275 XLMRNSHVNXBEGK-UCQKPKSFSA-N 455.539 6.006 0 40 JKAB CC(=O)Nc1ccc(-c2n[nH]c(SCC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1 408638909 VANBSWJCYQFQGK-UHFFFAOYSA-N 473.583 5.352 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CC=C(C)C[C@H]2C1=O 408641232 CBUUMOFVUMNJHZ-CZTZKLFOSA-N 499.394 5.353 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4ccccc4)CC3=O)cc2)c1 408662710 PGAQAJZHXHISAF-NRFANRHFSA-N 486.568 5.446 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cc(Cl)ccc1Cl)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408672167 ZRQZRYGZAAXDBW-TUUBTQOTSA-N 489.185 6.091 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(C)C)cc1 408693229 SDGORRSQAVVPJW-UHFFFAOYSA-N 475.035 6.202 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cccc(Cl)c3C)n2)c(C)c1 408693722 CLJHWMUASPZBAC-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 408777630 DQIIARDVHTYYOT-MFCBUNOESA-N 474.029 6.505 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 408921268 FPZVOISFISEWLH-UHFFFAOYSA-N 490.093 8.485 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)o2)cc1 409018408 UWQXXSSMIFURBN-UHFFFAOYSA-N 476.396 5.055 0 40 JKAB CC(C)(C)c1ccc(-c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)cc1 409040262 YCGLLIJSXQHCEF-UHFFFAOYSA-N 474.324 7.142 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)cn(Cc3ccc(F)cc3)c12 409131064 LPZTVCJZSQHOMQ-QFEZKATASA-N 488.559 6.767 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3ccccc32)cc(Br)c1OCc1cccc2ccccc12 409134830 POTKOWWVEQZEGZ-XKZIYDEJSA-N 486.365 6.683 0 40 JKAB CCN1C(=O)S[C@@H](Cc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C1=O 409161294 MQSSYTRAJMMVIO-KRWDZBQOSA-N 484.799 5.317 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(COc2ccc(Br)cc2)cc1 409176103 HKVREOCMQBXQCQ-UHFFFAOYSA-N 451.147 6.587 0 40 JKAB CSc1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 409271823 NPRJLCGHLYHSGF-UHFFFAOYSA-N 461.008 5.204 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(CNc3ccc(F)cc3)cc2Br)c1 409374930 BUJVRJMCOXVILJ-UHFFFAOYSA-N 457.343 5.835 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cc(Br)ccc1O 409411942 NZFCIVNAXPEKEO-UHFFFAOYSA-N 475.412 5.089 0 40 JKAB Cc1ccc(-c2nc(C)c(-c3cc(C(=O)NCc4cccc(Br)c4)n[nH]3)s2)cc1 575606329 GJZCPOXLVPUKQL-UHFFFAOYSA-N 467.392 5.510 0 40 JKAB Cc1ccccc1CN(CCc1c[nH]c2ccccc12)C(=O)COc1ccc(C(C)C)cc1C(=O)O 585263475 UUIZCVKYJCBLPX-UHFFFAOYSA-N 484.596 5.948 0 40 JKAB CC(C)N1CCOCCOc2ccc(C(=O)Nc3cccc(Cl)c3)cc2Cc2cccc(c2)C1 643580174 OXUOEFGUTMAEIZ-UHFFFAOYSA-N 479.020 5.803 0 40 JKAB CCC(CC)CN1CCCCCCCN(C(=O)c2cccnc2)c2ccc(C(=O)O)cc2C1 643584783 SHZTUUBLKBBFQR-UHFFFAOYSA-N 451.611 5.629 0 40 JKAB O=C(CCC1CCCCC1)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1 643588259 BLJCLYUEKWRLKQ-UHFFFAOYSA-N 498.667 6.438 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc(C(=O)N(CC)CC)c1C 668169 OCHZHPRGGYQJQF-UHFFFAOYSA-N 479.023 5.836 0 40 JKAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Br)cc1 868185 ZMLQDGAXGVSOQH-UHFFFAOYSA-N 461.315 5.342 0 40 JKAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=S)Nc2cccc(C)c2)cc1 884307 VEMZOJMRWPFCPO-UHFFFAOYSA-N 473.598 5.253 0 40 JKAB Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)OCc2ccccc2)cc1 908337 JHENWMKFIKOTMK-UHFFFAOYSA-N 491.642 5.110 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccccc1 916218 RPXVUYMHLGJOKT-UHFFFAOYSA-N 479.005 5.598 0 40 JKAB Cc1ccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)c(C)c1 920125 JMJRXSPCAVVLNF-UHFFFAOYSA-N 475.492 5.629 0 40 JKAB Cc1nn(-c2ccccc2)c2c1N=C(c1ccc(Br)cc1)C[C@@H](c1ccccc1)N2 1274890 MDSPOXOUYGURLJ-QHCPKHFHSA-N 457.375 6.621 0 40 JKAB CCc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1 1333056 QYEQRQQFSWECSS-DEOSSOPVSA-N 474.561 5.262 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(C(=O)Cc1cccs1)c1ccccc1F 1336142 UCHHYFFQDULMNE-DEOSSOPVSA-N 451.567 5.048 0 40 JKAB COc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)Nc2ccccc2F)cc1OC 1353281 LOTFWPQCRFWRIL-UHFFFAOYSA-N 489.547 5.270 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3Cl)cc12 1371683 RSMZFMACOPPMGE-UHFFFAOYSA-N 489.959 5.761 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)c4ccc5c(c4)OCCO5)c23)C1 1377343 SNJSPBJVULAPCO-CYBMUJFWSA-N 452.601 5.440 0 40 JKAB CC(C)=C[C@H]1[C@H](C(=O)N(Cc2ccco2)[C@@H](C(=O)Nc2c(C)cccc2C)c2ccccc2)C1(C)C 1405370 CJMSQKBBXOLEDE-ZRRKCSAHSA-N 484.640 6.843 0 40 JKAB Cc1ccc(-c2c(O)c(Br)c(-c3ccc(C)c(C)c3C)c(O)c2Br)c(C)c1 1651935 RMEQNCIODDLJOK-UHFFFAOYSA-N 490.235 7.499 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cccc(I)c1 2053508 JVBPLENLIVVBJC-UHFFFAOYSA-N 490.300 6.505 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(Cl)cc3)o1)Nc1ccccc1-2 2073908 GENASWZAOFHIBD-DEOSSOPVSA-N 493.032 7.628 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2cccc3ccccc23)cc1 2073984 IQNQAHHYYNHBLJ-UHFFFAOYSA-N 485.012 6.780 0 40 JKAB COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc(C(C)C)cc3)n2)cc1 2117398 DRKMGPURDZQZME-UHFFFAOYSA-N 463.581 6.488 0 40 JKAB biogenic O=C1S/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)N1CNc1ccc(F)cc1 2120226 XSJXEJHNFJBMCZ-LPYMAVHISA-N 468.937 6.164 0 40 JKAB CCOc1ccc(-c2c3n(c4ccc(O)cc24)CCc2cc(OCC)c(OCC)cc2-3)cc1OCC 2145644 OIRAFUSDMWUBEV-UHFFFAOYSA-N 487.596 6.832 0 40 JKAB biogenic CCCCCOC(=O)c1c(NC(=O)c2ccccc2)n(CCCC)c2nc3ccccc3nc12 2285515 HOFDQLDQXCGORJ-UHFFFAOYSA-N 458.562 5.984 0 40 JKAB COc1ccc2c(Cl)c(-c3nnc(SC/C=C/c4ccccc4)n3-c3ccccc3)sc2c1 2359126 UAELWQVNRMDPHE-DHZHZOJOSA-N 490.053 7.617 0 40 JKAB CSc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 2407712 DDIQNBOHAFFVRT-HXUWFJFHSA-N 481.574 5.454 0 40 JKAB COc1ccc(-c2coc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2=O)cc1OC 2413444 JLHJVCABVTXNIQ-UHFFFAOYSA-N 457.309 6.363 0 40 JKAB biogenic CCOc1cc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc(OCC)c1OCC 2446922 BNPWFCDEQWVCKV-UHFFFAOYSA-N 492.395 5.416 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)/C=C/c4ccco4)c3)nc2c1 2594503 VEZNULPBJOMFBF-SHQCLWGWSA-N 479.989 6.781 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)nnc2-c2ccccc2)cc1 2628468 YBFXGISHTLRHDQ-UHFFFAOYSA-N 498.608 5.978 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 2704232 LDMFLTBQVNSUNG-HSZRJFAPSA-N 461.901 5.296 0 40 JKAB COc1cc(/C=C/C(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)cc(OC)c1OC 2888716 PBVWUXNOMFPUAZ-FMIVXFBMSA-N 458.466 5.105 0 40 JKAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccc2Cl)CCCCC1 3093173 ITDSDYPEXCAYKZ-UHFFFAOYSA-N 464.993 6.534 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 3200955 UNBAMZNIWMFUSQ-UHFFFAOYSA-N 499.032 5.634 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3ccccc3OC(F)F)c3ccccc3n2)cc(OC)c1OC 3225434 LIGQQMUZRXKECH-UHFFFAOYSA-N 480.467 5.781 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(SC(F)F)cc2)cc1 3226987 KCSXKBPRPAXZHJ-UHFFFAOYSA-N 499.564 5.440 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(N(C)C(=O)c3ccccc3)cc2)sc2c1CCCC2 3232019 JFVKRMZBDKCQRB-UHFFFAOYSA-N 492.597 5.098 0 40 JKAB CC(=O)Nc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1 3251971 IZUXWWSNNKVDGR-NRFANRHFSA-N 490.865 5.854 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N[C@H](C)[C@@H](c3cccs3)N3CCCC3)cc12 3265089 MOBKIYYHKOUDGL-ZHRRBRCNSA-N 485.078 6.066 0 40 JKAB Cc1cccc(Nc2nnc(S[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)s2)c1C 3281993 DGYSDCAUSZUQSY-GFCCVEGCSA-N 486.972 6.690 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)nnc2-c2ccccc2)cc1 3292765 KWGPPKHEMACRGY-JIPXPUAJSA-N 476.646 5.462 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)c(Cl)c2)cc1 3297943 MPTANIVOUMAATC-UHFFFAOYSA-N 473.312 5.050 0 40 JKAB O=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)NC(c1ccccc1)c1ccccc1 3309961 DYFNOGLBJPFDDJ-UHFFFAOYSA-N 489.493 6.435 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)NCCC1=CCCCC1 3316543 MENUNRVOKHXKSW-UHFFFAOYSA-N 464.610 5.426 0 40 JKAB O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N(Cc1ccco1)Cc1cccs1 3334297 VLNIKYVFPYFAEZ-UHFFFAOYSA-N 479.023 5.012 0 40 JKAB Cc1ccc(N(CCC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 3336916 WDDRGTNLAYIJOP-UHFFFAOYSA-N 498.473 5.516 0 40 JKAB COc1cc(NC(=O)[C@H](C)OC(=O)CSC(c2ccccc2)c2ccccc2)cc(OC)c1 3418168 NHQYKWMAJFUTEC-SFHVURJKSA-N 465.571 5.097 0 40 JKAB C[C@H](c1ccccc1)n1c(SCCSc2cc(Cl)ccc2Cl)nc2ccccc2c1=O 3451010 OOCXSUJQALAMGQ-MRXNPFEDSA-N 487.477 7.197 0 40 JKAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1 3883005 NEIXKIQHAAQBEH-OAHLLOKOSA-N 480.389 5.080 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1 6446199 HENVBHLOVBQPFU-GDLZYMKVSA-N 492.623 5.909 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccccc1 6860464 BRKRURINGXDHQB-UHFFFAOYSA-N 456.615 5.849 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)N[C@H]2CCCC[C@@H]2NC(=O)COc2ccc(C(C)(C)C)cc2)cc1 8400014 LAGXTJGVVBZTCI-UIOOFZCWSA-N 494.676 5.283 0 40 JKAB COc1ccc([C@H]2CC(c3nc4cc(Cl)c(Cl)cc4[nH]3)=Nc3ccccc3S2)cc1OC 8441975 CCTZEMWMGYFJOX-HSZRJFAPSA-N 484.408 7.245 0 40 JKAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccc(C)cc2)c2ccccc23)cc1Cl 8594736 XOXJIPKOETZYSA-VWLOTQADSA-N 464.974 5.137 0 40 JKAB aggregator O=C(Nc1s/c(=N\c2ccccc2)n(Cc2ccccc2)c1-c1ccccc1)c1ccc(Cl)cc1 8642666 XOAHKGBNIWXQLL-YCNYHXFESA-N 496.035 7.403 0 40 JKAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)n2C)cc1 8672434 AMJAADFHJLSCDF-UHFFFAOYSA-N 471.542 5.071 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cccc(OC)c2OC32CCC(c3ccccc3)CC2)c1 8738756 YKLKGWAPOLSUEO-OQNFHVEWSA-N 454.570 6.301 0 40 JKAB CC1(C)C[C@](CC(=O)NCC[C@H](Cc2ccccc2)c2ccco2)(c2ccc(Cl)cc2)CCO1 8770482 NNHQZCXHSUMHBD-BTYSJIOQSA-N 480.048 6.683 0 40 JKAB biogenic COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)ccc2C)cc1 8778960 SZAAFQCLNGESPX-UHFFFAOYSA-N 478.492 5.004 0 40 JKAB CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)c1 8833207 AKIYVDMTJGYGDM-UHFFFAOYSA-N 486.391 5.086 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc([C@H](C)CC)cc2)CC1=O 8871319 ZRFOZOGPUBOCEK-VWNXMTODSA-N 497.639 6.548 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(C)cc3C)nn2)s1 8875855 FLUZKPAHRRTYGF-UHFFFAOYSA-N 476.627 5.932 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)[C@H](C)Oc2ccccc2)cc1 8877753 KVQQIYLBWONLFQ-RXFWQSSRSA-N 475.585 5.239 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4cccc(F)c4)cc3n2)cc1 8920713 HIWHYHIVJUTUPT-UHFFFAOYSA-N 481.984 5.682 0 40 JKAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccccc4Cl)o2)N3)C1 8921353 FGLGLKXWYHNGSC-IBGZPJMESA-N 457.939 5.605 0 40 JKAB C[C@H](Oc1c(-c2ccccc2)oc2ccc(Cl)cc2c1=O)C(=O)Nc1ccccc1C(F)(F)F 8978605 YUIFQKIICNQFQG-AWEZNQCLSA-N 487.861 6.538 0 40 JKAB COc1ccccc1Oc1c(C)n[nH]c1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1O 9130712 UKCNBHCLQIXHPN-UHFFFAOYSA-N 471.340 6.777 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1OC 9295712 OPOQTSADTXINTL-YVLHZVERSA-N 482.783 5.746 0 40 JKAB Cc1nc2cc(NC(=S)NC(=O)c3ccc(C(=O)c4ccccc4)cc3)ccc2n1-c1ccccc1 9368819 CQGGDNIESJJLSZ-UHFFFAOYSA-N 490.588 5.692 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)n2)c(OC)c1 9404839 GZVYDDHVNYTWQM-UHFFFAOYSA-N 455.605 5.252 0 40 JKAB CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cccc(Br)c2)cc1 9414045 AMPZEWBGMSOYTJ-UHFFFAOYSA-N 479.330 6.099 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1 9424928 KURYHGQOSSJIRT-FQEVSTJZSA-N 482.606 5.171 0 40 JKAB COC(=O)C1=NN(c2cccc(C)c2)[C@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 9428215 JWWFIWWBKSMKEB-AREMUKBSSA-N 489.000 5.823 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N[C@@H]3CCCc4ccccc43)n2Cc2ccco2)c1 9466353 GEISXQXUUJUFHV-HSZRJFAPSA-N 458.587 5.181 0 40 JKAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1csc(N(C(C)=O)c2ccccc2F)n1 9515937 RSELTNLFPSNWEK-UHFFFAOYSA-N 494.514 5.235 0 40 JKAB COc1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc(Br)c1OCc1ccccc1 9737580 TWONTNHXWRJWGU-AWEZNQCLSA-N 497.345 5.008 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 9780246 MSPAROZJDWFINM-CZXHOFHRSA-N 491.377 5.771 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1[C@H]1Nc2ccccc2C(=O)N1C1CC1 9781878 SXQFGMYACHDJGH-MHZLTWQESA-N 450.542 5.336 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(F)c2)nc2c(oc3ccccc32)c1=O 9834258 ZPNDFTGKXNSXMZ-UHFFFAOYSA-N 459.502 5.310 0 40 JKAB O=C(CCCC(=O)Nc1ccc(OCCC2CCCCC2)cc1)NCc1ccc2c(c1)OCO2 9849570 ZQLJANQIVHKAJD-UHFFFAOYSA-N 466.578 5.190 0 40 JKAB CCOC(=O)c1ccc(Nc2cc(-n3nc(C(F)(F)F)cc3-c3ccccc3)ncn2)cc1 9861061 QCSKYFDTEITNBT-UHFFFAOYSA-N 453.424 5.268 0 40 JKAB CC(=O)c1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 9891782 SHWVHFGDPZUHKH-UHFFFAOYSA-N 491.396 5.338 0 40 JKAB CCCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OCC 10021089 DBFZWAVFYHBDJN-UHFFFAOYSA-N 489.597 5.304 0 40 JKAB COc1ccc([C@@H](NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)C(C)C)cc1 10763357 KYRZZYIOBSTHJM-DEOSSOPVSA-N 476.602 5.201 0 40 JKAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4ccc(NC(=O)c5ccco5)cc4)cc3C2=O)c1 11361636 NCWUUSQCLZIFCK-UHFFFAOYSA-N 479.492 5.202 0 40 JKAB Cc1c(C)c2ccc(O[C@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4[C@@H]3c3ccccc3)c(C)c2oc1=O 11866927 ZPVWEGDUMYPORE-ZTDNQJBRSA-N 489.612 5.380 0 40 JKAB biogenic O=C(NC[C@H](c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1 11907081 YOTIUMKLJLPCGQ-RUZDIDTESA-N 491.012 5.198 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)nnc1-c1ccco1 12509714 PFIAEFHVDOVARS-UHFFFAOYSA-N 479.528 5.298 0 40 JKAB CC(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl)Nc1ccccc1 12558655 WFJFXBRZUUFYDG-HSZRJFAPSA-N 490.000 5.146 0 40 JKAB CC[C@@H](NC(=O)Cn1c(-c2cscn2)nc2ccccc21)c1ccc(Br)cc1 12560074 IKEUDFRTPAXHJL-MRXNPFEDSA-N 455.381 5.190 0 40 JKAB CN1C(=O)[C@@H](C(c2ccc(C(C)(C)C)cc2)[C@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 12749120 YJTWGHUUHVWPGJ-UIOOFZCWSA-N 494.591 5.019 0 40 JKAB O=C(Nc1ccc(Br)cc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12818049 DHKCVRYVHZYOBD-UHFFFAOYSA-N 492.222 5.183 0 40 JKAB CCc1cc2c(=O)n([C@@H](C)C(=O)Nc3ccccc3Cl)c(Cc3ccc(OC)cc3)nc2s1 12997354 WDKFNZLEACBGKS-HNNXBMFYSA-N 482.005 5.473 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc(Cl)ccc2OC)cc1 13026597 NBBFMFNIPUGDQG-XMMPIXPASA-N 482.964 5.397 0 40 JKAB Cc1cccc(C)c1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13030164 LAFJZCYFKFQSOK-NDEPHWFRSA-N 499.590 5.021 0 40 JKAB O=C(CCc1ccco1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 13031159 RIALFELKMJBKHY-INIZCTEOSA-N 451.375 5.855 0 40 JKAB COc1ccc(-c2nnc(SCc3cc(Cl)cc4c3OCOC4)n2CCc2ccccc2)cc1 13095826 YZEISCDHLGDYAN-UHFFFAOYSA-N 494.016 6.009 0 40 JKAB CCOc1cc(/C=C/C(=O)N(c2nc3ccccc3s2)c2ccccc2OC)cc(Cl)c1OC 13097877 MLXXPAFWUGUDQV-BUHFOSPRSA-N 495.000 6.744 0 40 JKAB O=C(O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(OCc2ccccc2)cc1 13130053 ZJAYQRQKUOZQSP-LJAQVGFWSA-N 461.517 6.528 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 13130114 UOCUIHCIXDSHIE-UHFFFAOYSA-N 471.365 6.374 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1 13147618 HNEXKXWLTYSARQ-FQEVSTJZSA-N 467.594 6.779 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13494664 VGBZFICPBNCZBA-XMMPIXPASA-N 456.594 5.092 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)c1cccs1 13497326 VJTXETMCXQAQHG-JOCHJYFZSA-N 456.608 5.781 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccccc1F 13498174 VJFCGRJLGPGYJX-DEOSSOPVSA-N 454.542 5.402 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500230 YOMCWFIYMYKSLY-VWLOTQADSA-N 490.627 5.425 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500667 MJDBGTYKMKAXNI-AREMUKBSSA-N 492.668 5.560 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 13670328 ZZDUNXGTYJEFCN-RUZDIDTESA-N 495.000 5.543 0 40 JKAB CCOc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 13936190 HFKMFUOJNQYEGL-UHFFFAOYSA-N 496.441 6.002 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2C)cc1 13955235 PCPBSQRYUPXZNK-UHFFFAOYSA-N 462.553 5.569 0 40 JKAB Brc1cccc(-c2cc(-c3cccc(Br)c3)n(Cc3ccccc3)n2)c1 13960516 FJFNGOQCQWPWKL-UHFFFAOYSA-N 468.192 6.790 0 40 JKAB CC(C)c1ccc(O[C@H](C)C(=O)Nc2ccc(NC(=O)[C@@H](C)Oc3ccc(C(C)C)cc3)cc2)cc1 14040413 UXECWSAGKXYYDI-FGZHOGPDSA-N 488.628 6.745 0 40 JKAB Cc1ccc(-c2csc3nc(CN[C@@H](c4ccc5c(c4)OCCO5)C(C)C)[nH]c(=O)c23)s1 14123985 GBFLHRYFSYTYHO-JOCHJYFZSA-N 467.616 5.280 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 14273058 YAOBLVWHHZLGGG-UHFFFAOYSA-N 465.336 6.687 0 40 JKAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1 14357443 OORHZFOYCITJRF-UHFFFAOYSA-N 495.572 5.725 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)Sc2cc(C)c3ccccc3n2)ccc1C 14358164 RXWDFJPKUKIATH-GOSISDBHSA-N 471.648 5.001 0 40 JKAB O=C(Nc1ccc(Br)cc1Cl)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 14785285 WAOCJJLYEUHBKL-JRUMVTRASA-N 465.819 5.248 0 40 JKAB COc1cccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3Cl)n(-c3cccc(C)c3)c2=S)c1 16769409 MMUVPGFPRHRCGG-UHFFFAOYSA-N 499.423 6.333 0 40 JKAB CN1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1 16916122 IVJNCRUUIGRIJM-UHFFFAOYSA-N 470.019 5.684 0 40 JKAB CCCCCCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(=O)O)c3ccccc32)cc1 18173472 NJTHHGPXTZRHLG-JDLUJFQQSA-N 495.575 5.281 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc4c(O)c(Br)c(=O)[nH]c4c23)cc1 18284535 LKDAKOCNNXYKIH-UHFFFAOYSA-N 479.355 5.949 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(COc2ccc(Cl)cc2Cl)oc1NCc1ccco1 19898467 SUVJKEURFINBJF-UHFFFAOYSA-N 479.341 5.598 0 40 JKAB CCc1cccc(C)c1Nc1c(-c2cc(Br)ccc2O)nc2nc(C)cc(C)n12 20182021 HFNVDEXMGQOZQF-UHFFFAOYSA-N 451.368 6.096 0 40 JKAB Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(C)C45CC6CC(CC(C6)C4)C5)c3n2)cc1 20393989 HGTQAWZNXPWONQ-UHFFFAOYSA-N 450.533 5.683 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N[C@@H](C)c4ccccc4)cc3c2)cc1C 20447971 HTNBAOHCQWCXAB-SFHVURJKSA-N 494.638 5.534 0 40 JKAB CCOc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccccc1Cl 22076708 PNFMOLQBIVDYHS-UHFFFAOYSA-N 474.826 6.678 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc2ccccc2n1CCC(C)C 22134054 OKBKDDMTBKLCFH-UHFFFAOYSA-N 483.663 5.725 0 40 JKAB Cc1ccc(Nc2nc(CSc3nc(CN4CCOCC4)nc4ccccc34)cs2)cc1 22373429 ZMYXEFPVXJUSIF-UHFFFAOYSA-N 463.632 5.263 0 40 JKAB COc1cccc([C@@H](CNC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)N(C)C)c1 22683725 GQDYIHNBTBQEQO-RUZDIDTESA-N 469.585 5.369 0 40 JKAB CCN(CC)CCN(C)C[C@@H](c1ccccc1)N(C)C(=O)C(c1ccccc1)c1ccccc1 22795538 RHCISBUYYSVZOY-NDEPHWFRSA-N 457.662 5.292 0 40 JKAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1 25277349 NGLAELVQJZMZKV-UHFFFAOYSA-N 477.908 5.481 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)/C=C/c1cccc(C(F)(F)F)c1 25397270 GVVVDMWNBNPFDN-PKNBQFBNSA-N 494.922 6.120 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(Cl)cc2)N2NC=NC2=N3)cc1 25575432 XUYWHPLJOIXBAC-RPWUZVMVSA-N 477.351 5.806 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCc3cccc(C)c3)cc2Cl)cc1 30752146 ZRGJRDPFBHVGEB-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(CSc2ccccc2)cc1 30855141 GAVFBJKBGTXDIQ-UHFFFAOYSA-N 475.595 5.427 0 40 JKAB O=S1(=O)C[C@@H]2N=C(SCc3ccccc3Cl)N(c3cc(C(F)(F)F)ccc3Cl)[C@H]2C1 32640458 BEXRWGUICAPVNX-RDJZCZTQSA-N 495.375 5.287 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccc(Cl)cc1 32709459 HQPCEGFPSLPSKP-HSZRJFAPSA-N 490.390 6.590 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccc(Cl)cc2Cl)n1-c1ccccc1)CCCC3 33552011 OBPCHAUZFPULTP-UHFFFAOYSA-N 473.450 6.925 0 40 JKAB O=C(NC1CCCCC1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 33939461 IICHWYMQFMUNLQ-MHCOWZRKSA-N 482.455 7.632 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)CN3CCC[C@@H](C)C3)sc3c2CC[C@@H](C(C)(C)C)C3)c(C)c1 35415633 AJQGTBLRFBMPQT-TZIWHRDSSA-N 495.733 6.439 0 40 JKAB Cn1ccnc1SCC(=O)N1C[C@@]2(CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)OC1(C)C 39432292 LIZKCSLUUVROPR-WNARQUCJSA-N 499.765 6.279 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](CC(C)C)NC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1 41156191 ULDDYGLPKQIEAJ-JOCHJYFZSA-N 497.064 5.192 0 40 JKAB COc1ccc(Cn2ncc(C)c2NC(=O)c2oc3ccccc3c2COc2ccccc2)cc1OC 48325510 IXAREBZMZCICKD-UHFFFAOYSA-N 497.551 5.835 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421199 FFHAUUYEASUADS-DENIHFKCSA-N 486.641 5.006 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](NCc1ccc(-c2csc(C)n2)s1)c1ccccc1 57292098 SGQGBELKVPROSP-DEOSSOPVSA-N 463.628 6.048 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)c3)nn12 57316918 NOKXZMAVASKXDP-UHFFFAOYSA-N 494.374 5.690 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3ccc(Br)cc3)no2)nn1-c1ccc(F)cc1 64949983 XJLFDOKJKLEJPN-UHFFFAOYSA-N 463.266 5.004 0 40 JKAB COc1ccc(Br)cc1[C@H]1CCCN1C(=O)CCNC(=O)c1ccc2ccccc2c1 72280651 WKOHOKSPABAIJS-JOCHJYFZSA-N 481.390 5.095 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc(OC)c2OC)cc1Cl 72332646 XWLBCVNCZIOGEC-QFQXNSOFSA-N 464.949 5.998 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2cccc(OCc3cccnc3)c2)S1 96118160 RLKLKLNZHNLLGT-DENIHFKCSA-N 464.591 5.167 0 40 JKAB COc1ccc(N(C(C)=O)c2nc(/C=C3/N=C(c4ccc(Cl)c(Cl)c4)OC3=O)cs2)cc1 97987539 JXMZAQITBVOVBL-VXLYETTFSA-N 488.352 5.488 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(c4cccc(F)c4)[C@@]2(C)Oc2ccccc23)c(C)c1 100032284 QPIJPZLYWTUAFF-FXSPECFOSA-N 461.562 5.242 0 40 JKAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 100397506 HKHQXBVGOCUPMG-NEWQTPISSA-N 490.559 5.138 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(O)=C2[C@H]1c1ccc(Cl)cc1 100426972 HRZGVMVEIWLPKD-ONOMSOESSA-N 494.978 7.797 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N[C@H](c4cccc(Br)c4)C3=C(O)C2)cc1 100429717 JEGHOUQXXAYCGP-AFMDSPMNSA-N 459.387 7.387 0 40 JKAB COc1ccc([C@]23Oc4ccccc4[C@@H](c4ccccc4C)[C@]2(C)C3(Cl)Cl)cc1OC 101312668 RWTZYLWRNWLSEF-DSITVLBTSA-N 455.381 6.626 0 40 JKAB O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102077660 YLVSCTKXHHFUEK-NIVXRMQLSA-N 491.543 5.042 0 40 JKAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccc(C)cc1)c1ccc(C)cc1 103130424 MBUZLQHZBJEZQJ-HWJGEBQJSA-N 489.571 5.514 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1Cc1ccc(F)cc1 106689374 NGEMEIXVNCWIIY-QQXSKIMKSA-N 469.537 6.794 0 40 JKAB Clc1ccc(COc2ccc(CNc3ccc(Br)cc3)cc2Br)cc1 106982396 HBZGCONZXUWBHR-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1cccc(OCc2ccccc2)c1 108263139 INLTXYIPZXSTRH-UHFFFAOYSA-N 480.033 6.036 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 222565718 RYILWDHBPREAIT-CVDCTZTESA-N 461.071 5.338 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223118411 ZJPQNWKNGZXGBH-RUZDIDTESA-N 479.020 5.112 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(C)cc1 223144370 ZWLMNYCDHOIHHF-ROUUACIJSA-N 477.468 5.182 0 40 JKAB C[C@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCC2 223187772 DSGAPUXUXVTLDM-KRWDZBQOSA-N 486.996 5.041 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223269392 GEWPFMFEEDKPEM-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 223375221 NWNQKVNPRQPVHE-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 223587834 JZCSGCXCCHRUNV-QFIPXVFZSA-N 477.070 5.304 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223679642 DHYIBYOLRUMJAD-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1cc(Cl)ccc1Cl 223788370 OLDXGDAWWMBXQF-UHFFFAOYSA-N 463.342 5.298 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 223807287 SHKHNHLYWZKJII-QHCPKHFHSA-N 461.071 5.687 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 223818017 BSPGKBAWHWLQTB-OAQYLSRUSA-N 453.385 5.399 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 223839822 AXQXBMGAYXJIGN-HSZRJFAPSA-N 479.448 5.713 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 223938623 REVPQCMUQHHDFV-HNNXBMFYSA-N 451.369 5.151 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 224044585 SHHOIJGMCJBZPS-INIZCTEOSA-N 463.405 5.021 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(CC)cc1 224055675 PEXHJNWGXPHNGA-MUUNZHRXSA-N 472.629 5.103 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 224060598 WTNFQBQIFQCULP-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC2CCCC2)cc1OCC 224147165 MOJIIFZGFHDQME-VWLOTQADSA-N 480.649 5.283 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 224156694 DQSGYAZUXRLSDE-SANMLTNESA-N 466.691 5.711 0 40 JKAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccccc1C(C)(C)C 224173751 PHNXHAUMRDNHNX-UHFFFAOYSA-N 472.629 5.530 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COc1cc(C)cc(C)c1 224198852 ZJZVQYVYKAVVGU-UHFFFAOYSA-N 487.983 7.589 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 224201042 WMTXEELELXCZMO-VWLOTQADSA-N 468.663 5.103 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1C 224285849 BRYUKUSGXZBXOC-NSOVKSMOSA-N 466.654 6.592 0 40 JKAB COc1cc(NC(=O)c2ccc(OC)c(COc3cccc4ccccc34)c2)c(OC)cc1Cl 224307835 IUDJUVSWPDYFKY-UHFFFAOYSA-N 477.944 6.350 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224308971 NWNYBSFKBJHDMF-HHHXNRCGSA-N 491.075 6.136 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)c1 224316277 WEJGDYUIWLMKEJ-RPBOFIJWSA-N 469.566 5.834 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 224355416 NUEKLYLKIBIEAV-RUZDIDTESA-N 497.466 6.091 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224437544 FJQUIXRZKAZDHJ-IBGZPJMESA-N 476.231 5.786 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 224444212 NZNKKBVISGOXFR-RUZDIDTESA-N 481.011 5.576 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 224447957 JTGPTGQISBEPRP-HSZRJFAPSA-N 477.432 5.547 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1COc1ccc(Cl)cc1 224505282 CFFQVPDQYDZYGH-UHFFFAOYSA-N 499.947 5.374 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1Cc1ccccc1 224600776 ACOHBFQBRVNEGZ-FTJBHMTQSA-N 454.599 5.431 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224643678 SKCUEGGAPVJUMN-IBGZPJMESA-N 459.055 5.358 0 40 JKAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3C)cc2)c1C 224667273 FVYYPSFLKQUXCK-WUFINQPMSA-N 482.653 6.798 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccc(C(C)(C)C)cc1)[C@H](C)C(=O)NC1CCCCC1 224693135 PYTXOWXWVYHVPL-HSZRJFAPSA-N 462.678 6.091 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 224694968 KRBPCKITAWYDMO-QFIPXVFZSA-N 472.604 5.824 0 40 JKAB Cc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224724751 WNRVJOFYPPFQQY-VWLOTQADSA-N 482.668 6.383 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1Cl 224732549 XYRRPEYEFJDRQE-MRXNPFEDSA-N 477.830 5.121 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224800529 DXBBSYUGTJAEPO-QFIPXVFZSA-N 499.866 5.914 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 224833575 VYYMZMUTPOIBKR-HSZRJFAPSA-N 479.448 5.569 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)N1CCC(Cc2ccccc2)CC1 224888491 YLKROAPFYYEVCY-UHFFFAOYSA-N 453.380 5.518 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 224904673 RSXVNYMRNRTFTH-SANMLTNESA-N 452.639 5.331 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1C 224908665 JSOKQPLWMKOPLC-FTJBHMTQSA-N 456.590 6.114 0 40 JKAB C[C@@H](CNC(=O)c1ccc(CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1)c1ccccc1 224926405 MMOSCCYLQOVOJF-KRWDZBQOSA-N 491.440 5.493 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224929711 QZIYBZOEYJCKPX-AREMUKBSSA-N 463.021 5.356 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224972961 KBVKPPDGDHRUFF-MHZLTWQESA-N 460.593 5.231 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccco3)cc2Cl)CC1 224976463 MNSPFVABDHGEHU-DHIUTWEWSA-N 453.011 5.741 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 225226975 WNOLYKHXTOJEOA-NRFANRHFSA-N 485.452 5.699 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)n1 225289662 CUIWEQDWUOYKHI-UHFFFAOYSA-N 465.597 6.329 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 225350446 VBNOLNQCXZOQSQ-IRXDYDNUSA-N 497.488 5.567 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 225543501 QPCWYSMPLXLUAZ-MUUNZHRXSA-N 456.630 5.437 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225610869 AEOJNGYONZMBKM-VGOFRKELSA-N 465.034 5.434 0 40 JKAB COc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccccc2)Cc2ccc(C(C)(C)C)cc2)c1 257210670 BVQQEVQUQGPPTJ-UHFFFAOYSA-N 461.558 5.299 0 40 JKAB CCN(C(=O)C1(c2ccccc2)CCCCC1)[C@H]1C[C@@H](c2ccccc2)OC2(CCNCC2)C1 257278259 OBNKQYJOQKUUAE-SVBPBHIXSA-N 460.662 5.780 0 40 JKAB CCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1 260816649 YAPJWPKIHDTPIO-YWZLYKJASA-N 499.460 5.347 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1)S(C)(=O)=O 260935012 NZKKOIDZSBFQNF-OAQYLSRUSA-N 476.642 5.249 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)N[C@H](C)c1ccccc1 408582202 VWGFQGWPDTVHHS-GOSISDBHSA-N 488.975 5.111 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COc3ccc(S(=O)(=O)NCC(C)C)cc3C)ccc21 408596947 VFQYIQSJMFDUCO-UHFFFAOYSA-N 493.629 5.075 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 408628662 ZREJLGRFKXLEBA-DEOSSOPVSA-N 498.648 5.833 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccccc4)CC3=O)cc2)cc1 408638591 SJMJNZUJIKNKAD-OAQYLSRUSA-N 471.553 5.555 0 40 JKAB COc1cccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)c1 408640476 ICKMYKHMYYJEQC-MRXNPFEDSA-N 481.346 5.242 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(C(=O)c3ccccc3Cl)[C@H](C)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408653834 PZIXATLGYRSPOY-OHRYMORCSA-N 487.383 5.043 0 40 JKAB COC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 408666993 IOZWRGLMIPHCIS-UHFFFAOYSA-N 474.900 5.137 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1C 408920451 HZIMSDDKRSAKPP-UHFFFAOYSA-N 454.617 5.000 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)N(C)C2=S)cc1 409037932 OHLTXHRHOMCGCD-ZHZULCJRSA-N 472.488 5.969 0 40 JKAB COc1cc(CNc2ccc(C)cc2)cc(I)c1OCc1ccccc1Cl 409110253 AHKRMEJRMPYWHQ-UHFFFAOYSA-N 493.772 6.453 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 409146307 SYVVFBVLGLDNJS-HSZRJFAPSA-N 490.934 6.385 0 40 JKAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(Cl)cc3Cl)cc2)N2NC=NC2=N1 409177339 DUASPRWEAMGJQO-QFIPXVFZSA-N 487.387 5.449 0 40 JKAB CCC(=O)Nc1cc(OC)c(C(=O)O[C@@H](C(=O)c2ccc(C)cc2)c2ccccc2)cc1Cl 409178269 KHMFZNZOPDQVND-RUZDIDTESA-N 465.933 5.787 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 409234836 NALITODHEPWXQH-UHFFFAOYSA-N 496.938 5.409 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 409363473 WFBDVFPPKVMMGR-LFVJCYFKSA-N 488.565 5.652 0 40 JKAB Cn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1 409364605 YDYQBCNBIIIYPY-UHFFFAOYSA-N 487.865 5.940 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1 409369452 BURBLSGHPQTNAV-SFHVURJKSA-N 468.884 6.387 0 40 JKAB CCCc1ccc(OCC(=O)O)c(-c2cc(-c3ccccc3OC)n(Cc3ccccc3OC)n2)c1 585265161 XERPLBHLLSNRCS-UHFFFAOYSA-N 486.568 5.699 0 40 JKAB COc1cccc(NC(=O)CN2CCCC(C)(C)COc3ccccc3Oc3ncccc3C2)c1 643575971 USSRPQUAJPQSBN-UHFFFAOYSA-N 475.589 5.522 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 886632 JZCNWYXPZCORAH-UHFFFAOYSA-N 457.603 5.535 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3SC)n2)cc1OC 919989 DRDSMIICMDGCRF-UHFFFAOYSA-N 495.548 5.632 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc(C)ccc3[nH]c2=O)c(C)c1 923315 JBWNTZDIUNOAPZ-UHFFFAOYSA-N 466.628 5.214 0 40 JKAB Cc1cc(-c2ccccc2)nc(SCC(=O)c2sc3nc(-c4ccccc4)cc(C)[n+]3c2O)n1 939574 RRZUYJJHZQSYAX-UHFFFAOYSA-O 485.614 5.303 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(Cl)cc3)cc12 940629 XMDSBXPDEMWZTQ-UHFFFAOYSA-N 481.957 5.941 0 40 JKAB COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 1331695 LIXAKVBMZVBIRV-MUUNZHRXSA-N 484.621 5.386 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1C 1332258 NIXAVWULUJHARG-DEOSSOPVSA-N 476.690 5.445 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)sc2c1CCCC2 1749328 KTDPRHKJFFZUJE-UHFFFAOYSA-N 471.663 6.535 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2C)[C@]2(S1)SC(C(=O)OCC)=C(C)N2c1ccccc1 1828397 MFCKUUXWDWLPKR-DEOSSOPVSA-N 483.615 5.084 0 40 JKAB CCCCOc1ccc(C(=O)Oc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)cc1 2062759 ZQXSLMPUCBSPSX-UHFFFAOYSA-N 474.560 7.362 0 40 JKAB O=C(C[C@@H](C(=O)c1ccccc1)c1c(-c2ccccc2)cn2c1sc1ccccc12)c1ccccc1 2184592 VRQBTDXNACOZFZ-RUZDIDTESA-N 485.608 8.061 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)c3cc(Cl)ccc3n2)cc1 2284697 PEHFWFZFDDQAIP-UHFFFAOYSA-N 484.766 7.210 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(C)cc2)c(OC)c1 2332253 FDPPOGWTIZSUJC-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB CCOc1ccc(NC(=O)c2c(N)n(Cc3ccc(F)cc3)c3nc4ccccc4nc23)cc1 2335969 IPVZBLBJYAAXAZ-UHFFFAOYSA-N 455.493 5.005 0 40 JKAB O=c1c2c3c(sc2nc(SCc2cccc4ccccc24)n1Cc1ccco1)CCCC3 2394814 LJUKUAKMGQTKKZ-UHFFFAOYSA-N 458.608 6.424 0 40 JKAB CSc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1C 2652588 ONEDJQKHAHVVQE-UHFFFAOYSA-N 482.034 5.744 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)N1CCCCCC1 2720912 WEAIKCKPHVXKGM-UHFFFAOYSA-N 466.994 5.015 0 40 JKAB CCOc1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc(OCC)c1OCC 2739063 KNNFDZCKZHWVDZ-INIZCTEOSA-N 488.650 5.446 0 40 JKAB FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c(NCc4ccccc4Cl)ncnc32)c1 2975000 UTLNDMMVFHEHIJ-UHFFFAOYSA-N 478.905 7.372 0 40 JKAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(Cl)cc2)cc1 3006350 ZPFGKZQTUSFECS-HSZRJFAPSA-N 482.964 5.576 0 40 JKAB O=C(Nc1ccc(Cl)cc1NC(=O)c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F 3236096 BJZSLPDZNSOYMO-UHFFFAOYSA-N 486.799 6.882 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nc3ccccc3c2=O)c1 3253936 QXJLIMNYNHLYKN-UHFFFAOYSA-N 457.599 5.536 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CNc1cccc2c1CCCC2 3260804 RKSQGBFEWPOYIC-UHFFFAOYSA-N 452.551 5.660 0 40 JKAB O=C(CSc1nnc(SCc2cccc3ccccc23)s1)c1ccc(Br)cc1 3304691 HKVKZJDKOBYARG-UHFFFAOYSA-N 487.469 6.721 0 40 JKAB CCCCn1c(=O)c(CCC(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)nc2ccccc21 3308738 GHAFKUOBMDXMIP-HNNXBMFYSA-N 490.387 5.006 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OCc3ccccc3)c2)s1 3643717 QPCIBWYZZWBRTB-HSZRJFAPSA-N 481.533 5.282 0 40 JKAB O=C(NCCCCCCNC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12 5329393 QCBGBDYQYXZZAD-UHFFFAOYSA-N 454.574 6.497 0 40 JKAB CCN(CC)CCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 6192977 JPSWHVQTPXFLQX-UHFFFAOYSA-N 469.029 5.564 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C2CCCCC2)c(C)c1 6300239 SPUIMQXYIUYDOB-UHFFFAOYSA-N 466.647 5.594 0 40 JKAB CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NCc1ccc(OC)cc1 8295780 YWEHZYOVYFWZKM-OALUTQOASA-N 477.527 5.301 0 40 JKAB biogenic,in-vitro Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1 8724276 BITDDCNMSIRCJK-IBGZPJMESA-N 463.632 5.258 0 40 JKAB O=C(N[C@H](OC[C@@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccc(Br)cc1 8768463 VOUZVBHUPLKNBV-YXJHDRRASA-N 498.676 5.156 0 40 JKAB biogenic C[C@]12C(=O)N(CCCc3ccccc3)CC(=O)N1C[C@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 8788843 DQLKSMBUPXMKQF-HLADLETHSA-N 498.026 5.486 0 40 JKAB biogenic COc1ccccc1[C@@H]1CN2C(=O)N(c3ccc(C)cc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789370 ZCVCEPOADZQOBI-KMRXNPHXSA-N 451.526 5.314 0 40 JKAB biogenic Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1 8832830 UYVDYEHVWWWPRL-RVDMUPIBSA-N 482.605 6.418 0 40 JKAB O=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 8898628 KVZYROHPPYKTAF-UHFFFAOYSA-N 491.243 5.911 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@@]4(C)C3=O)cc2)cc1 8918292 IWJZUCQHGRHUEJ-LJAQVGFWSA-N 494.551 5.059 0 40 JKAB biogenic O=C(NCc1ccccc1)c1cccc(OCc2nnc(-c3ccc(Br)cc3)o2)c1 9053918 NVWSGFPTWRNZIB-UHFFFAOYSA-N 464.319 5.008 0 40 JKAB c1ccc(COc2ccc([C@@H]3Oc4ccccc4[C@@H]4CC(c5cccc6ccccc56)=NN43)cc2)cc1 9057611 RDICATYNFRBIGR-WEZIJMHWSA-N 482.583 7.661 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)c(Br)cc1OCc1ccc(C)cc1 9236569 RWUDHRGWEJPUME-RGVLZGJSSA-N 476.392 5.791 0 40 JKAB Cc1cccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@H]4c2cccnc2)c1 9240583 QOSBFHLMZAQZPU-HSZRJFAPSA-N 471.524 5.275 0 40 JKAB COc1cccc(Oc2c(-c3ccc(OCc4c(F)cccc4Cl)cc3O)n[nH]c2C)c1 9410098 ZULXJBRSDPJFHY-UHFFFAOYSA-N 454.885 6.263 0 40 JKAB Cc1cc(N2C(=O)c3oc4c(Cl)cc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)no1 9450926 FFRCWBLZIWGTQB-HXUWFJFHSA-N 483.351 6.444 0 40 JKAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N[C@@H]1CCCc2ccccc21 9478606 GDWFAPZIXLKREC-WAIKUNEKSA-N 457.603 5.436 0 40 JKAB COc1cc2c(cc1NC(=O)CSc1nnc(Nc3ccccc3OC)s1)oc1ccccc12 9509161 NOAOQNAYNMFPIJ-UHFFFAOYSA-N 492.582 5.929 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 9599182 XBEVLNPEPJOUIG-UHFFFAOYSA-N 480.848 6.880 0 40 JKAB COc1cccc(NCc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)n2C2CCCCC2)c1 9746938 IHQGMCUFACLBJY-UHFFFAOYSA-N 490.633 5.013 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(C)c(C)c2)c(C)c1 9834243 XURTYZKSICTLCD-UHFFFAOYSA-N 483.593 6.096 0 40 JKAB O=C(CSc1nnc(NCc2ccccc2)s1)N(Cc1ccccc1)Cc1ccccc1 9876183 BDVMQLQDKVEQED-UHFFFAOYSA-N 460.628 5.471 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@@H](C)C(=O)Nc3ccc(Cl)cc3)n2)cc1 9908091 GACSLYUHLRJTFJ-SFHVURJKSA-N 487.995 6.068 0 40 JKAB COc1ccc(CCC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)cc1OC 9972401 RVPWSODZLBESGT-UHFFFAOYSA-N 494.616 7.045 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cccc3ccccc23)cc1Cl 10119206 DKEIVBRTQXSQAL-UHFFFAOYSA-N 454.913 6.243 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc5ccccc45)cc3C[C@H]2C)cc1 10326626 KPVANAJUROBFII-LJQANCHMSA-N 456.567 5.540 0 40 JKAB Cc1cccc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)c1C 10456023 RGJDPEDKXOJPKF-UHFFFAOYSA-N 464.591 6.062 0 40 JKAB COc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc(Cl)c(Cl)c3)n3ccccc23)cc1 12342035 AOOKEJZXZCSKQP-UHFFFAOYSA-N 454.313 5.320 0 40 JKAB Cc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2ccc(Cl)cc2)cc1 12461978 XQRHMFYXRNEJHW-UHFFFAOYSA-N 459.980 8.088 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc3c(c2)OCCO3)N2C[C@H](C)C[C@@H](C)C2)c1C 12485479 XRXVBSQYFGNTKU-BFIDETRKSA-N 480.630 6.049 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2c(C)cccc2C)n1Cc1ccccc1 12494160 KCCPOTOMFXDDGE-FQEVSTJZSA-N 472.614 5.738 0 40 JKAB Cc1cc(-c2nnc(CSc3nnc(N4CCCC4)n3-c3ccccc3Cl)o2)c(C)o1 12534436 JTGJKGIUOQPBPE-UHFFFAOYSA-N 456.959 5.073 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CN1C1CCCCC1 12539571 RBVTZYHMXSWQMK-LJQANCHMSA-N 451.998 5.807 0 40 JKAB O=C(N/C(=C/c1ccc(Br)cc1)c1nc2cc(Cl)ccc2[nH]1)c1ccccc1 12562817 ICKKYIMHQRRESN-UDWIEESQSA-N 452.739 5.907 0 40 JKAB CCOc1ccccc1-n1nnnc1SCC(=O)c1ccc(-c2ccc(Br)cc2)cc1 12638588 PCTINAUHKRQVRL-UHFFFAOYSA-N 495.402 5.466 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1ccc(C2CCCCC2)cc1 12715583 BKRRWEOVGKDBFD-HSZRJFAPSA-N 497.683 7.214 0 40 JKAB Cc1ccc(C)c(NC(=O)Cc2ccc(NS(=O)(=O)c3c(Cl)cccc3Cl)cc2)c1 12742899 UIVQDVDIJJICAH-UHFFFAOYSA-N 463.386 5.592 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(Cl)cc1C)CC2 12754768 XOQWJOVHIRXYDY-XMMPIXPASA-N 456.995 5.313 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)N(c4cccc(F)c4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12873627 LMZDKVDHUVZDPB-DWACAAAGSA-N 453.517 5.699 0 40 JKAB biogenic COc1ccc(OC)c([C@H](C)NCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)c1 12907766 DEXQIASHXPGMTB-ZDUSSCGKSA-N 455.967 5.173 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc(C)ccc2OC)cc1OC 13026373 IOUKQFVETNXGJU-AREMUKBSSA-N 492.572 5.061 0 40 JKAB Cc1ccc2cc(COC(=O)c3ccc(OCC(=O)N4[C@@H](C)CCC[C@H]4C)cc3)c(Cl)nc2c1 13040548 AHKXRTZKSZOAFI-KDURUIRLSA-N 480.992 5.722 0 40 JKAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)C1 13070995 FBZZDVSTCGQMKJ-CALCHBBNSA-N 454.617 5.250 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)N1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1 13100828 ANYUJNXRUVQYBR-UHFFFAOYSA-N 474.604 5.477 0 40 JKAB Cc1cccc(OCCNC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)c1 13108837 XJFRVLOLWDPPDK-UHFFFAOYSA-N 455.630 5.462 0 40 JKAB O=S(=O)(c1cc(Nc2ncnc3sc(-c4ccccc4)cc23)ccc1Cl)N1CCCC1 13129818 RJFHVSALMJAANA-UHFFFAOYSA-N 471.007 5.540 0 40 JKAB COc1ccc(C)cc1-n1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nnc1-c1cccs1 13134177 XHOJCEUUYWYXBP-UHFFFAOYSA-N 489.622 6.328 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)nc3ccccc32)cc1 13367102 CJTQWVWNQDJRBR-LJQANCHMSA-N 475.976 5.606 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 13500350 ICZIQBLEBMYMPY-SANMLTNESA-N 488.611 5.477 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500484 BKCBSFPUMBNGPK-HSZRJFAPSA-N 478.666 5.429 0 40 JKAB CCCCc1nc2cc(NC(=O)c3ccccc3Cl)c(C)nc2n1Cc1ccccc1OC 13509640 TUAQQNJABHZIIN-UHFFFAOYSA-N 462.981 6.045 0 40 JKAB C[C@@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 13668517 NMRAYIFPFIRXTP-LJQANCHMSA-N 468.594 5.196 0 40 JKAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1 13757701 LSOWSSNQULASJV-VJBWXMMDSA-N 499.350 5.062 0 40 JKAB O=C(CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)Nc1cccc(C(F)(F)F)c1 13955618 GTJZHAZZAFKUEX-DEOSSOPVSA-N 463.459 5.761 0 40 JKAB C[C@H](Sc1nnc([C@@H](C)Oc2ccccc2F)o1)C(=O)Nc1ccccc1-c1ccccc1 14242949 MDYJASFNUIPNBW-SJORKVTESA-N 463.534 6.135 0 40 JKAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC(c2nc3ccccc3s2)CC1)c1ccccc1 14249317 YFAHVVXNVZNFLV-XMMPIXPASA-N 469.610 5.044 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)c1 14270691 KGNIHSOGTSQRCL-UHFFFAOYSA-N 473.598 6.417 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)s1 14358137 TVCYUPUTYAJAPD-UHFFFAOYSA-N 457.979 5.140 0 40 JKAB COc1cc(/C=C/c2ccc3cccc(OCc4ccccc4Cl)c3n2)cc(OC)c1OC(C)=O 15016024 RMANNZCMXVKXIC-ACCUITESSA-N 489.955 6.580 0 40 JKAB Cc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c2ccccc2)cc1 15322058 LUBMVSBWFZLBQV-RUZDIDTESA-N 483.033 5.342 0 40 JKAB COc1cc2nc(/C(Cl)=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)[nH]c(=O)c2cc1OC 15348825 IVWGYPWRROQDSL-PXNMLYILSA-N 477.731 6.244 0 40 JKAB COc1cccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Br)cc3s2)c1OC 15881818 NOGAWFBYHMXNEG-UHFFFAOYSA-N 484.375 5.318 0 40 JKAB O=C(CSc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1)OCc1ccccc1 16757928 PSNYGJJWVBQUQL-UHFFFAOYSA-N 485.996 6.576 0 40 JKAB COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(F)ccc4O)c3[C@@H]2c2ccc(C)cc2)cc1 16806626 JKQQZFGEGCJVND-SANMLTNESA-N 457.505 5.026 0 40 JKAB COc1ccc(-c2csc(N3N=C4CC[C@H](c5ccccc5)C[C@H]4[C@@]3(O)C(F)(F)F)n2)cc1 16957524 PMPAMSURRMCKHB-GEQKSPFYSA-N 473.520 5.830 0 40 JKAB COc1ccc(N2C(=O)[C@H]3[C@H]4CCCCCCCCC[C@@H]4c4c([nH]c5ccccc45)[C@@H]3C2=O)cc1 17248539 NXBKXOJXZYWTER-RGXZNCPUSA-N 470.613 6.688 0 40 JKAB COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2c(OC)ccc3ccccc23)cc1 19330477 XMAYGUKDHQMRAX-UHFFFAOYSA-N 482.624 6.272 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)cc1C 19927992 QKMLIWWHVIZBQK-UHFFFAOYSA-N 475.595 6.187 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)sc2c1 20411471 MIWJRLLVBSEMBX-UHFFFAOYSA-N 479.410 7.027 0 40 JKAB C1=Nc2c(c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)[C@@H](NCc2ccccc2)N1 20522709 DIVIUJVKRMTKIT-LJAQVGFWSA-N 458.565 6.515 0 40 JKAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1 21579711 ZNEHFUBVGWWDIE-UHFFFAOYSA-N 484.383 5.217 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(-c2ccc(Cl)cc2)c1-c1ccc(OC)c(OC)c1 22715519 JAQFONIZTMGKAM-UHFFFAOYSA-N 478.976 6.457 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccc(CC)cc2)cc1 22743688 BRJFBNBZBQFBEW-UHFFFAOYSA-N 486.395 6.345 0 40 JKAB Cc1cc(=O)oc2cc(Oc3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)c(Cl)cc12 23989327 PZBSVJHFBDNCHU-UHFFFAOYSA-N 498.004 5.263 0 40 JKAB Cc1nnc(SCC(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)n1Cc1ccccc1 24385858 JAEDSLAYQUYPJA-HXUWFJFHSA-N 463.632 5.090 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)c(C)c2)CC1 25185341 JZXLSAYCFPZUOA-UHFFFAOYSA-N 459.619 5.098 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2c3c(nc4ccccc24)CCN(C)C3)c2ccccc2)c1 25246994 GQQHIPJYSPBZAX-MUUNZHRXSA-N 479.580 5.376 0 40 JKAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(F)cc1 27019623 OTXKZXYJMBIUPA-UCUTXXDUSA-N 498.341 5.528 0 40 JKAB Cc1nn(Cc2cccc(C(=O)Nc3ncc(Cl)cc3Cl)c2)c(C)c1Br 27970618 OHNOKCKQCYESOR-UHFFFAOYSA-N 454.155 5.265 0 40 JKAB O=P(O)(O)[C@@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1 27987271 JNJYLQHGKLUTIX-GDLZYMKVSA-N 495.519 6.172 0 40 JKAB CC(C)C(=O)Nc1ccc(-c2cc(-c3ccc(NC(=O)C(C)C)cc3)nc(-c3ccncc3)n2)cc1 30937324 DNWSIJRBZPHDQV-UHFFFAOYSA-N 479.584 6.062 0 40 JKAB COc1ccc(-c2csc(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 31848904 IOOQZYKSIVVMTB-UHFFFAOYSA-N 474.426 5.829 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccc2c(Br)cccc12 32127646 QOJPHMYOBHJNDL-UHFFFAOYSA-N 465.303 5.709 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OCc1ccccc1 33825850 OTUMJQMZOZVQHQ-UHFFFAOYSA-N 459.929 6.972 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c2ccccc2c2ncn(Cc3ccccc3Cl)c(=O)c21 35399745 NKTUGXAFWAVRBM-FQEVSTJZSA-N 499.014 5.190 0 40 JKAB CN1C(=O)[C@@]2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2Cl)c2cccc(Cl)c21 36360071 IBEDHAALDNAGIB-QFIPXVFZSA-N 473.337 5.025 0 40 JKAB Cc1ccc(NC(Nc2ccc(C)cc2)=C(NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1 41154964 PMQBZQKOUZTBBH-UHFFFAOYSA-N 468.601 5.439 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](CC(C)C)c3ccccc3)ccc2Cl)c1C 44899813 KNDPAGDANCYISD-XMMPIXPASA-N 485.049 6.275 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 44900185 YBHAQBLKSDDFDD-AREMUKBSSA-N 494.657 5.411 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc1Cl 57315742 BZCAJJODXFGEBE-UHFFFAOYSA-N 485.820 6.651 0 40 JKAB Clc1ccc([C@H](c2nnnn2C2CCCCC2)N(Cc2cccnc2)Cc2ccco2)cc1 57613991 PKCNPABXYDNWKF-XMMPIXPASA-N 462.985 5.612 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C(C)C)cc4)sc3c2)c1 59459207 JPEYWAIMKAOLPU-UHFFFAOYSA-N 475.639 6.711 0 40 JKAB O=C(CCc1ccccc1)Nc1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 59461290 MWWFHCRBXAIVKP-UHFFFAOYSA-N 473.450 7.467 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3c(C)cc(C)cc3C)Oc3ccc(Cl)cc32)cc1 64986178 CWYZMVIZBKIVPK-HSZRJFAPSA-N 485.005 5.169 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 67595373 JTTFXPCACXEQOF-UHFFFAOYSA-N 482.911 5.577 0 40 JKAB O=C(C1CCN(c2nnc(-c3ccc(Cl)c(Cl)c3)c3ccccc23)CC1)N1CCCCC1 72274373 ROAVBFAWUQJEGD-UHFFFAOYSA-N 469.416 5.833 0 40 JKAB Cc1c(CC(=O)NC[C@H]2CCCN3CCCC[C@H]23)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 96343569 WPEHEVJHESFRGZ-AJTFRIOCSA-N 498.623 5.746 0 40 JKAB COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=S)Nc2ccccc2)cc1 100425066 QGRFQIROZRHRLY-HHHXNRCGSA-N 483.637 7.358 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 101038628 IEDYHFDKIHVILF-CYXNTTPDSA-N 456.542 5.307 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)C4CC4)[C@H](c4ccc(F)cc4)C3=C(O)C2)cc1 101462788 PDQQYUJKMNUPKN-ONOMSOESSA-N 482.555 6.794 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)N1CCC(Cc2ccccc2)CC1 102190412 FOXTZSGTNDYCAO-URFUVCHWSA-N 488.466 5.135 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C[C@@H]5c5ccccc5)[C@H]4C3=O)c2)cc1 102517872 XCMQQPSOVYKGML-CZKMGZLKSA-N 450.538 5.177 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)C34C[C@H]5C[C@H](C3)CC(c3ccccc3)(C5)C4)sc2c1 103442260 FGIUSKQHKGSVRA-NHNLOJCESA-N 466.628 5.177 0 40 JKAB CCC1=CC[C@H]2C(=O)[C@@H]3[C@@H](C(=O)[C@@H]2C1)[C@@]1(c2ccccc2)O[C@@]3(c2ccccc2)c2ccccc21 104004653 XXNVDHFBMHOAKY-YOJJZQPFSA-N 460.573 5.964 0 40 JKAB O=C1/C(=C\Nc2cccc3c2CCCC3)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 104730107 VKALWBNBHJLRJX-KQWNVCNZSA-N 462.471 6.224 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3c(C)n(Cc4ccccc4)c4ccccc34)C2=O)c1 106706770 MQYGBXATNDDSQH-QQXSKIMKSA-N 452.579 6.543 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1Cc1c(Cl)cccc1Cl 106717592 IZFLKLWSUAEUAZ-CFRMEGHHSA-N 493.415 7.233 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1OCC 106721348 JCKWNBWHWJXINB-BKUYFWCQSA-N 480.413 6.808 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 222761859 DKBNBJZWFYFKJL-MUUNZHRXSA-N 458.627 5.516 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 222945892 ULCOUQYXXDCSIY-AWEZNQCLSA-N 487.880 6.071 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223179878 CZMBGDMYGDHPOM-GOSISDBHSA-N 465.421 5.323 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223258381 WOAKAIKIVCMLCP-AREMUKBSSA-N 493.047 5.420 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 223285536 AOPVEPGOWDMRFP-SFHVURJKSA-N 481.489 5.869 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)C)cc1 223446017 AOJNZSIQKNGYQN-NDEPHWFRSA-N 474.620 5.658 0 40 JKAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 223550455 KNJPVJCTKXVTDO-AREMUKBSSA-N 464.993 5.535 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c2ccccc2O1 223588915 MWMQPDGUSHDCED-QFIPXVFZSA-N 472.651 5.048 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 223732493 NAZGUROIBZLEDE-MHZLTWQESA-N 490.669 5.013 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223830988 KGYQVJOWIWZJGM-DNQXCXABSA-N 476.005 5.497 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 223905904 MJTYJJUZRXARKM-LOSJGSFVSA-N 457.578 5.255 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(Sc2ncccn2)nc1 223917246 ZLPPNUBJGGRFHH-UHFFFAOYSA-N 453.980 5.423 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c(c3)oc3ccccc34)Oc3ccccc32)cc1 223998730 ZOWNLMDDUBFXKK-MHZLTWQESA-N 498.560 5.489 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 224011334 BIEGCPNHXLOYDI-HNNXBMFYSA-N 483.823 5.502 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1ccc(N2CCc3ccccc3C2)nc1 224023282 TXNBMABEOOZRPN-UHFFFAOYSA-N 493.076 5.333 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 224023973 GMYQLKVOKPPFGZ-MUUNZHRXSA-N 488.697 5.703 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(OC)cc1 224184078 AKIVBNIRLRNIOP-AREMUKBSSA-N 466.622 5.029 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCc1cccc2ccccc12 224194614 UAXRWLOSSZGRCS-NDEPHWFRSA-N 456.630 5.947 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)cc1 224248296 FDWSFEQLHHGTMU-IZZNHLLZSA-N 455.583 6.226 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(CC)cc2)cc1 224345158 SCLINIQOTOYGNZ-SXOMAYOGSA-N 468.626 6.011 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 224356608 CUUBSRAFEFOAMV-RUZDIDTESA-N 479.020 5.274 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 224367692 MBKWYVCWSWCHAF-DEOSSOPVSA-N 456.627 5.234 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccccc1C(C)(C)C 224513745 QSCFZUYTWUATGN-UHFFFAOYSA-N 485.668 7.057 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)c1 224548432 GXLNLUXYDZVGHG-DQEYMECFSA-N 476.001 6.489 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224641781 XQWZUBZXZYTWEZ-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)S(C)(=O)=O 224771108 HDRGIQHOASTXOB-UHFFFAOYSA-N 491.440 5.241 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)c(OC)c1 224815148 JRCCJXBYJPERQL-JWQCQUIFSA-N 474.561 5.206 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)c(OC)c1 224818686 WYUTWKQHKLHIBI-DQEYMECFSA-N 475.545 5.675 0 40 JKAB CCOc1ccc(C(=O)NCCC2=CCCCC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224831127 NEBMJVDEUVAAOP-UHFFFAOYSA-N 491.053 5.180 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224840072 NILMBQDXDNPORK-HXUWFJFHSA-N 468.613 5.368 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CCCN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 224846668 PXKVVFYVWHHOHB-OAHLLOKOSA-N 470.985 5.238 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)c1 224850520 IXKYHMVNYBKNAN-RPBOFIJWSA-N 489.622 6.020 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)ccc1Br 224925162 ZUCVNEOQDWDLJQ-XZOQPEGZSA-N 481.463 6.246 0 40 JKAB CCOc1ccccc1NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224952740 LEDRLHJBPBRPAK-UHFFFAOYSA-N 463.331 6.422 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225052302 OSZHBYDDANQBIB-RRPNLBNLSA-N 483.641 5.356 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)(C)C)cc1 225165831 DUAAPKBXOVHXFE-NRFANRHFSA-N 466.641 5.922 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1C 225168443 SZAKBUJDTBOUHP-KAYWLYCHSA-N 496.640 5.160 0 40 JKAB O=C(c1ccccc1Br)N1CCS/C1=C/c1csc(NCc2ccccc2)n1 225256137 ZUYDCPXKZVYFFD-XDHOZWIPSA-N 472.433 5.705 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 225324697 SOLOKLZQZRQNQY-DEOSSOPVSA-N 475.004 5.287 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 225371168 RGBCJQDROKPWCL-AREMUKBSSA-N 463.021 5.439 0 40 JKAB C[C@@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)C1 225529019 KQYWYTRKJVFSSB-LJQANCHMSA-N 475.460 6.555 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1)Nc1ccccc1 225535619 FHJBFEIUQMRPGG-UIOOFZCWSA-N 468.582 5.343 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225549959 XLPVPSRHFMLUDG-OAQYLSRUSA-N 463.021 5.804 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 225608754 YIMKFWCISKHICV-KRWDZBQOSA-N 473.400 5.467 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 225642437 HAOULCLZPVTNHL-YWZLYKJASA-N 469.384 5.233 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 225643994 OHBCGBOGFZDLSM-JTSKRJEESA-N 465.034 5.434 0 40 JKAB CC(C)n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc2ccccc12 225709084 NZWHTIJVRPFOGP-SXOMAYOGSA-N 483.641 5.619 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 225720873 JQHIHUMYGCJYHM-VGOFRKELSA-N 465.421 5.403 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225739870 REAMXVKOKRWALF-NDEPHWFRSA-N 472.629 5.095 0 40 JKAB Cc1ccc(C)c([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c1 225804998 SKUZCPFKMQSTST-QGZVFWFLSA-N 487.046 5.421 0 40 JKAB Cc1cc(N)ccc1NC(=O)/C=C/c1ccc(-c2ccc(Br)cc2Br)o1 227145991 GRCBGJIHHNHLFQ-WEVVVXLNSA-N 476.168 6.014 0 40 JKAB O=C(CCCC(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1)Nc1ccccn1 257221429 DOZDGKGTAQBDMT-FQEVSTJZSA-N 485.510 5.353 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2)C1 257228449 FTWXWGZICDAAHA-LJAQVGFWSA-N 491.031 5.690 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCCn4ccc(C)n4)cc3)CC2)c(C)c1 257276357 NTIVGFDAJXQNGN-GDLZYMKVSA-N 477.649 5.073 0 40 JKAB O=C(c1cc(-c2cccc(F)c2)no1)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257290284 QCHAWZVUTXSSRT-NRFANRHFSA-N 451.885 5.690 0 40 JKAB CC(C)(CC(=O)O)CC(=O)N1CC[C@H]2O[C@H]3c4cc(C(C)(C)C)ccc4OC(C)(C)[C@@H]3C[C@@H]21 257302844 SERQSHJVHAZKQS-NMNFXAFOSA-N 457.611 5.093 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1C 260930976 LRZGMXVLKIVAPX-CVEARBPZSA-N 490.975 5.316 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3F)c(Br)c2)cc1 408557597 PEKZSTRPSDBJDD-UHFFFAOYSA-N 457.343 5.780 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1 408574522 RRFSCLGLCNJKHC-FYWRMAATSA-N 466.522 5.676 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1OC 408618728 FIAKOGYZRMZPLE-UHFFFAOYSA-N 487.021 5.049 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2C)c1 408626802 XMALTFWSNPKCKA-UHFFFAOYSA-N 472.566 6.149 0 40 JKAB O=C(O)/C(=C/c1c(-c2ccccc2)[nH]c2ccccc12)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408632973 IIQLZMVWLIMAJR-STZFKDTASA-N 472.957 6.491 0 40 JKAB Cc1cc(NC(=O)COC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc(C)c1Br 408647071 RLFQIBPAAHCOLF-LBPRGKRZSA-N 475.166 5.322 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4c(C)cccc4C)CC3=O)cc2)cc1C 408655615 HVOPLXVTECOXTF-JOCHJYFZSA-N 486.568 5.247 0 40 JKAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 408662244 XNLGVWVQBCXSNN-MMQADKFZSA-N 499.394 5.128 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)Nc5ccc(C)cc5)cc4)c3)C(=O)[C@H]2C1 408689123 YJSGCEYOIWCEJV-FTJBHMTQSA-N 493.563 5.345 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1Cl 408694622 KZZBZZAPIYUUKO-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Br)cc3)n2)cc1 408695273 PDCQRUDZYLKFJM-UHFFFAOYSA-N 497.780 6.001 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 408696812 CBWGJYLFRAUYBW-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2-c2cccc3ccccc23)cc1 408725452 PDBGQWDBQPYSMC-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]32)cc1 408731267 JGAVOMAYRJRUTQ-JYVYKJRCSA-N 499.950 5.179 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cn(Cc4ccccc4Cl)c4ccccc34)S2)cc1 408782292 GSIZZJIJBBJGBG-MFCBUNOESA-N 474.029 6.505 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1 408807452 CYDRULWOOJTJGC-BKUYFWCQSA-N 456.350 6.813 0 40 JKAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1OCc1cccc(Cl)c1 408813140 PRNKOHVETDPOEU-UHFFFAOYSA-N 469.965 5.280 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)c2ccccc2)cc1 408999173 PMYCISKORKWBFQ-MHZLTWQESA-N 470.594 5.710 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1cccc(C)c1 409065056 GXJXORZCQFMHQS-YDZHTSKRSA-N 494.950 5.858 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O)Nc1ccccc1 409096950 HCOAXQHJUGTMQA-STZFKDTASA-N 480.998 6.166 0 40 JKAB CCc1ccc(C2=NN(C(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)[C@](O)(C(F)(F)F)C2)cc1 409098299 KWZZMFBQBCAOBZ-FKIZINRSSA-N 475.294 5.211 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccc(F)cc4)c3)C2=O)c(C)c1 409179824 NTIUTWCSBNEANY-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccccc3NC(=O)c3ccccc3)cc2)cc1 409183961 VHXGXVYGUFJRCY-UHFFFAOYSA-N 493.515 5.506 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccccc1 409235935 QPWPKRPWSNAZHU-MRXNPFEDSA-N 477.413 5.604 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OC(F)F 409358623 MRQGCDXXZJHQKA-NVMNQCDNSA-N 496.919 5.324 0 40 JKAB Cc1sc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)nc1-c1ccccc1 409359514 JYNGWWVSOUMKMA-UHFFFAOYSA-N 499.662 5.550 0 40 JKAB CC1(C)CCCN(CC(=O)Nc2cccc(Cl)c2)Cc2cccnc2Oc2ccccc2OC1 643575186 FZOWIUUKOABWOI-UHFFFAOYSA-N 480.008 6.167 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)Cc1ccccc1Cl 643582243 PHAITABZLKZHOV-DEOSSOPVSA-N 463.021 6.331 0 40 JKAB ClC1=C(Cl)[C@@]2(Cl)[C@H](c3ccccc3Br)C[C@@]1(Cl)C2(Cl)Cl 888085325 LTQZQQQNZBNZHI-QILRFPOHSA-N 455.821 6.768 0 40 JKAB in-vitro CCCc1ccc(OCC(=O)O)c([C@H]2C[C@](C)(NC(C)=O)C[C@@H](c3cccc(Cl)c3)O2)c1 2037873262 AIEOVUCHVNLSBH-JBRSBNLGSA-N 459.970 5.244 0 40 JKAB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C)cc1Br 649379 GULZZXZMIPRGQV-UHFFFAOYSA-N 488.455 5.329 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1 802066 HGFHUHMLZIJOAS-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB Cc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 836760 DXMJIKVUVJZNEV-HNNXBMFYSA-N 451.206 5.061 0 40 JKAB O=C(CSc1nc(-c2ccccc2Cl)n[nH]1)N1c2ccccc2Sc2ccccc21 855500 RBKCRBFTNLCONP-UHFFFAOYSA-N 450.976 6.047 0 40 JKAB CC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(C)cc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c1 1335283 DBOZTKQRXWOZIG-UHFFFAOYSA-N 488.609 5.047 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccco1 1341743 IFFVXBFRQJTMEA-RUZDIDTESA-N 494.975 5.494 0 40 JKAB COc1ccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)Nc2ccccc2F)cc1OC 1378279 ASQGIMBVZBNQPE-UHFFFAOYSA-N 489.547 5.270 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCOc1ccc(Cl)cc1Cl 1744360 HHQUNYVTGCVFJE-UHFFFAOYSA-N 473.787 6.883 0 40 JKAB O=C(Oc1ccc2ccc(OC(=O)c3cccc4ccccc34)cc2c1)c1cccc2ccccc12 2069689 QNCPKMAKDVPYGR-UHFFFAOYSA-N 468.508 7.585 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c3ccccc3n2)cc1 2081821 RFBZSXJDVAGXIY-UHFFFAOYSA-N 460.533 7.345 0 40 JKAB Cc1ccccc1COc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OCc1ccccc1C 2082260 PUOYBMNCCLTEOY-MTDXEUNCSA-N 489.571 6.806 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc4ccccc4c3)nnc2-c2ccc(Cl)cc2)cc1 2128615 ZLHLZBIPHAXTEK-UHFFFAOYSA-N 472.013 7.432 0 40 JKAB COc1ccc(-c2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc3c2[nH]c2ccccc23)cc1 2138484 YQSUORQBPACQSV-UHFFFAOYSA-N 490.607 5.786 0 40 JKAB biogenic Cc1ccc2c(c1)-c1cc(C)nn1[C@@H](c1ccccc1OCc1ccc(Br)cc1)N2 2179125 NMZFOFAEHFEMPG-VWLOTQADSA-N 460.375 6.481 0 40 JKAB CC(C)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2242040 FMIFIHXZNWWBOY-QHCPKHFHSA-N 470.525 6.415 0 40 JKAB CCCCCn1c(NC(=O)/C=C/c2ccccc2)c(C(=O)OCC)c2nc3ccccc3nc21 2281081 AOOTVKHLKRPNIL-WUKNDPDISA-N 456.546 5.603 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(C(C)(C)C)cc1)N(c1nc(C)c(C)s1)C3=O 2377624 WPRDMWJTTQOROD-JOCHJYFZSA-N 458.583 6.222 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Br)c1)N(c1nc(C)cs1)C3=O 2433313 GHSUNEGFQHUJFX-SFHVURJKSA-N 467.344 5.379 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)NC1CCCCC1 2680070 OEHNAYLLQBYPQD-UHFFFAOYSA-N 475.639 5.655 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1 2720654 GWMBGFMCHJODAT-UHFFFAOYSA-N 490.972 5.260 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NCc1cccc(CNC(=O)/C=C/c2ccc(Cl)cc2)c1 2747490 YAHXMRIDEVXWHO-VOMDNODZSA-N 465.380 5.653 0 40 JKAB Cc1nn(C(=O)c2ccc(COc3ccc(Cl)cc3Cl)cc2)c(C)c1Br 2755768 OSYSBWAZBOKOKR-UHFFFAOYSA-N 454.151 5.837 0 40 JKAB O=C(CSc1nc2ccccc2c2nc(CCc3c[nH]c4ccccc34)nn12)c1ccc(Cl)cc1 2968823 IWISXNSOMCHJOT-UHFFFAOYSA-N 498.011 6.172 0 40 JKAB CC[C@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)Nc1ccc2c(c1)OCO2 2969047 TXZZSBSMHJKFNB-QFIPXVFZSA-N 483.553 5.183 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2ccccc2c1=O 3263960 JGKXBTZNMIHQGY-UHFFFAOYSA-N 485.487 5.144 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)s2)c1C 3269266 RPJNIFWLNFTVKQ-UHFFFAOYSA-N 473.933 5.697 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 3271253 BWTIUITYLZYVDP-UHFFFAOYSA-N 483.398 7.806 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)s1 3286700 JLFJINBYPBXYFQ-UHFFFAOYSA-N 454.499 5.430 0 40 JKAB O=C(C[C@H](C(=O)c1ccccc1)c1nc2ccccc2s1)Nc1ccc(Cl)c(Cl)c1 3311776 HTSJMYAEMNEHSF-MRXNPFEDSA-N 455.366 6.598 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)c2ccccc21 3345973 JCRQFLQZNAYIRU-UHFFFAOYSA-N 471.984 6.737 0 40 JKAB COc1ccccc1-c1nc(COC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2C)cs1 3458192 CWPWTKOFWGQKFW-OUKQBFOZSA-N 494.016 6.090 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccccc2C)c2ccc3oc(=O)sc3c2)c(C)c1 3653727 IUXKILTUMBQZGG-UHFFFAOYSA-N 467.568 5.124 0 40 JKAB COc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 3654349 YITVVJJFYIADQA-UHFFFAOYSA-N 497.594 5.196 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccccc2I)cc1Cl)c1ccco1 8384571 LGVRUNUZNARFSF-UHFFFAOYSA-N 466.662 5.042 0 40 JKAB CCN(CC)C[C@H](CC[C@H](CN(CC)CC)C(=O)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 8387041 XGDPBXQPYHDREZ-WMPKNSHKSA-N 496.692 5.466 0 40 JKAB Cc1nn(-c2ccccc2)c(O)c1C(c1ccccc1F)c1c(C)nn(-c2ccccc2)c1O 8454088 GESQOYMDSUGEPR-UHFFFAOYSA-N 454.505 5.405 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F 8672120 XRRMBLGHXUZKKW-UHFFFAOYSA-N 463.916 6.115 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C2C(Nc4ccccc4)=Nc4ccccc4N2[C@H]3c2ccco2)cc1 8836516 XJRINVYADKGMBE-MHZLTWQESA-N 484.563 6.877 0 40 JKAB Cc1ccc2c(CC(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)coc2c1C 8869189 NVATWSPGJYGAJI-GOSISDBHSA-N 466.603 5.080 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1cccc(NC(=O)c2cccs2)c1 8901025 PTQSYENUMJCTKD-DHZHZOJOSA-N 483.376 7.219 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)Nc1ccc(Br)cc1F 8965818 WDKHJMYCFLIOIP-UHFFFAOYSA-N 480.337 5.761 0 40 JKAB COc1ccccc1-c1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@H]3c1ccccc1 8968895 UFMWUYQSSXUMLB-XMMPIXPASA-N 456.505 6.239 0 40 JKAB COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@@H]12)c1c(OC)ccc(OC)c14 9041789 RBBZVTLSFMUCIE-YKKWBHGESA-N 452.635 6.421 0 40 JKAB CCc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)cc(=O)c2c1 9194502 FDSBUAPBIPVRSD-UHFFFAOYSA-N 486.593 5.130 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1cccc(NC(=O)c2cccs2)c1 9253458 QTLMSLBXMGVNBX-UHFFFAOYSA-N 495.557 5.193 0 40 JKAB COc1ccc(CCN2C(=O)c3ccccc3[C@H]2c2c(-c3ccccc3)[nH]c3ccccc23)cc1OC 9355411 SAYXIRMVSRBTER-HKBQPEDESA-N 488.587 6.640 0 40 JKAB c1ccc(CN2CCC3(CC2)Oc2ccccc2[C@@H]2CC(c4cccc5ccccc45)=NN23)cc1 9380034 VVNMFHBFXUABGX-LJAQVGFWSA-N 459.593 6.376 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)c1cc(Cl)ccc1Cl 9391206 PMNBAONHAYAEJM-JOCHJYFZSA-N 490.412 5.557 0 40 JKAB COc1ccc(-n2nc(C)c3c2N=C(O)C[C@H]3c2ccccc2OCc2cccc(F)c2)cc1 9486811 PGYGUESMCIGKJF-QHCPKHFHSA-N 457.505 6.031 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nnc2-c2ccccc2)cc1 9508176 FURQBVGUTMSYPE-UHFFFAOYSA-N 472.570 5.266 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2ccccc2)cc1Cl 9599385 DBAPCVCJCSCIAA-UHFFFAOYSA-N 456.011 5.972 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c2ccccc2S1 9607719 BUJDVRRKZUGUCY-LLVKDONJSA-N 472.945 5.411 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N(Cc1ccc(F)cc1)C1CCCCC1 9618867 KFBGEIPXIFGJEE-UHFFFAOYSA-N 469.538 5.058 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)c3ccccc3n2)o1 9632888 BFKNTRWOTWKTKV-UHFFFAOYSA-N 455.297 5.906 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1c2ccccc2SC[C@H]1c1ccccc1 9646382 WTAOYNBIYOEALU-FQEVSTJZSA-N 463.559 5.848 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2csc(C)n2)c1 9715549 PHNQYLXHSJUQIB-UHFFFAOYSA-N 453.383 5.081 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9748471 OALRFCDGSUWTLF-CYBMUJFWSA-N 482.997 5.003 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nnc4sc5ccccc5n34)[C@H](c3ccco3)C2)cc1 9957789 NDBKJOGYLRAZJR-IBGZPJMESA-N 489.582 5.016 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 10035189 FQIDBJUPCOQFFX-UHFFFAOYSA-N 467.934 5.054 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)N(Cc2nnc(-c3ccccc3Br)o2)C2CC2)c1C 10627852 CQZPZRYMZYMHHE-UHFFFAOYSA-N 490.423 5.086 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)c2ccncc12)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 10818164 AEOXKQCMXZVJDN-UHFFFAOYSA-N 477.008 5.369 0 40 JKAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 11115579 DXNWZAJHPHYBPO-UXHICEINSA-N 481.927 5.875 0 40 JKAB CCN(CC)CCN(C(=O)c1cc(-c2ccccc2)nc2ccccc12)c1nc2c(C)cccc2s1 12140854 KUQZPRXBSTUHOG-UHFFFAOYSA-N 494.664 6.809 0 40 JKAB CCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 12192934 MAYILYBVDFAONT-RSXGOPAZSA-N 493.401 6.489 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2C/C=C\c2ccccc2)CN1c1cccc(C(F)(F)F)c1 12375797 WROUATONACKNSI-ROFLEHJCSA-N 461.487 6.289 0 40 JKAB Cc1ccccc1SCCNC(=O)Nc1cccc(NC(=O)NCCSc2ccccc2C)c1 12463142 BBGULIBKHCQVHI-UHFFFAOYSA-N 494.686 6.131 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(S[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1 12546829 KJLRUJZXIKPSDZ-FQEVSTJZSA-N 499.636 5.866 0 40 JKAB FC(F)Oc1ccccc1/C=C1\CCCC2=C1Nc1ncnn1[C@@H]2c1ccccc1OC(F)F 12561593 MRZVVBDVUPJFGQ-FFXXTYGZSA-N 472.442 6.017 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](OC(=O)c2cccc(O)c2)c2ccccc2)sc2c1CC[C@H](C)C2 12578005 GSIVOXRKDVKLPL-HJPURHCSSA-N 493.581 5.292 0 40 JKAB Cc1cccc(C)c1N(C(=O)c1cccc(Oc2ccccc2)c1)c1nc2ccccc2s1 12624370 LNYMGMOKOJDGON-UHFFFAOYSA-N 450.563 7.684 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](c5ccccc5)[C@H](C(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1 12655996 JWFNKWCLKCAFGV-HAILTMFQSA-N 496.691 7.774 0 40 JKAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2cc(C)cc(C)c2)cc1 12712685 UPKCYHRCFXTYQA-LJAQVGFWSA-N 497.643 5.293 0 40 JKAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)[C@@H](C)CC 12749169 HSMSGFSURYHMED-OALUTQOASA-N 480.634 5.240 0 40 JKAB COc1ccc(-n2ncc(C(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)c2C(F)(F)F)nn1 12787450 OJMJTEXGJPKFGV-UHFFFAOYSA-N 496.474 5.219 0 40 JKAB CCN(CC)C(=O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)c1 12802524 RWCRTRZUZVYURZ-UHFFFAOYSA-N 468.557 5.282 0 40 JKAB CC[C@@H](C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 13025646 YSRCABYLHXVCNG-KOSHJBKYSA-N 450.604 6.302 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)c(C)c2)c1OC 13026059 ZNAGNCIPTCMOBU-VWLOTQADSA-N 476.573 5.361 0 40 JKAB COc1ccc(CCN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC 13026829 XGNJHOXCLLTMQC-HHHXNRCGSA-N 490.600 5.090 0 40 JKAB O=S(=O)(c1ccc2oc(SCc3ccccc3C(F)(F)F)nc2c1)N1CCCCC1 13076388 BRENGBTVAINBFR-UHFFFAOYSA-N 456.511 5.314 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 13102632 HEUAUOPJWWKGRG-UHFFFAOYSA-N 464.443 6.372 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)Nc1ccc2ccccc2c1 13117661 BHYMEUCVHMLWPF-UHFFFAOYSA-N 464.978 5.729 0 40 JKAB O=C(OCc1ccc(Cl)cc1Cl)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 13129178 YYVFHEKDZIBWKT-UHFFFAOYSA-N 476.381 5.097 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)C(=O)N(C)c1ccccc1 13148419 PSDYHXDJGKWAJN-INIZCTEOSA-N 483.515 5.548 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1c[nH]c2ccccc12)c1cccc(F)c1 13496685 GAJZMQKLMKJBRG-MUUNZHRXSA-N 487.550 5.822 0 40 JKAB CC(C)CN(C(=O)COc1ccc(Cl)cc1)c1nnc(-c2ccc(C(C)(C)C)cc2)s1 13510058 FRGNPQDMGCCFKY-UHFFFAOYSA-N 458.027 6.224 0 40 JKAB COc1ccc(-c2cc3nc(-c4ccccc4)cc(NCCc4ccc(Cl)cc4)n3n2)cc1OC 13562760 KICPYMHUHKWGBU-UHFFFAOYSA-N 484.987 6.389 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)sc2c1CCCC2 13680824 MSXIBPQEWAFLON-UHFFFAOYSA-N 498.626 5.165 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)Nc1ccccc1C(=O)NCc1ccco1 13684101 PVISXQYHKDBMNT-UHFFFAOYSA-N 479.330 5.143 0 40 JKAB COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC 13810152 DILIRJQXOVINIL-BOPFTXTBSA-N 476.476 5.194 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](Sc1nnc(C2CC2)n1C1CC1)c1ccccc1 14166425 SYCLUBGFYVQYHO-LJQANCHMSA-N 492.954 6.635 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)cc1 14275733 ATPPTLGSSVTIOW-UHFFFAOYSA-N 493.588 6.687 0 40 JKAB O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14275995 SSRCZUUAVMLSAH-UHFFFAOYSA-N 493.721 7.052 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1cccc(Cl)c1Cl)c1cc(Cl)ccc1Cl 14398261 JSXOTJOLAFHOAA-UHFFFAOYSA-N 470.205 5.485 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1F)Nc1ccccc1-c1ccccc1 15395549 KRMUPDIHGHUTSG-UHFFFAOYSA-N 460.530 5.327 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCCCC3)sc3c2CCCCC3)cc1 15946962 GBZFHOKDBCJQJZ-UHFFFAOYSA-N 469.651 5.483 0 40 JKAB Cc1ccc(COc2ccc3c(C)c(CCC(=O)N4CC[C@]5(O)CCCC[C@H]5C4)c(=O)oc3c2)cc1 15955216 KHUNKEIZKGTITM-YUDQIZAISA-N 489.612 5.075 0 40 JKAB biogenic O=C(c1cccs1)N1CCCc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21 17169953 FDYQNZGAKBEGDM-UHFFFAOYSA-N 452.601 5.021 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2)C1 17244690 IZOVOPMUYYEMRI-RTBURBONSA-N 488.613 5.149 0 40 JKAB Cc1ccc(C)c(OC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](c5ccccc5)CC[C@H]4C3=O)c2)c1 18244880 KDBBYZBFWJMNPC-GPUOULLFSA-N 453.538 5.596 0 40 JKAB CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccccc1C 18619863 QRLVCLBWHBHBMA-UHFFFAOYSA-N 455.798 5.964 0 40 JKAB O=C([C@H](Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccnc1 19922857 BZHWXDNWLOXXLO-LJAQVGFWSA-N 457.577 5.716 0 40 JKAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(C)C)cc2)cc1Cl 20006144 NZJAQXRUQYQMAW-HSZRJFAPSA-N 487.021 5.000 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 20035612 KDJUQNIWWXDCOD-QGZVFWFLSA-N 472.994 5.339 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccccc1SCC)S(=O)(=O)c1ccccc1 20461070 KSDGMWUYAFULLW-UHFFFAOYSA-N 470.616 5.031 0 40 JKAB O=C(OCc1cc(=O)n2nc(C3CCCCC3)sc2n1)C(c1ccccc1)c1ccccc1 20603358 LENZRAYFOSOAPM-UHFFFAOYSA-N 459.571 5.074 0 40 JKAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(COc3ccccc3Cl)n2C)cc1 21277129 NZNIHRCTGDUQMN-HNNXBMFYSA-N 472.998 5.006 0 40 JKAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccc(Cl)cc32)cc1 21343310 HUZCNPVVUDCKTR-MUUNZHRXSA-N 471.940 5.509 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5cccs5)CC4)ncnc32)cc1 21796555 QGDQKRTUFHFBSC-UHFFFAOYSA-N 495.608 5.120 0 40 JKAB CCc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1 22110415 PJAYEJGNJZTTKN-UHFFFAOYSA-N 453.793 5.242 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1c(F)c(F)c(F)c(F)c1F 22563417 HFYVWNCOMVSAJU-UHFFFAOYSA-N 456.729 6.235 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1cc(Br)ccc1Cl 22714216 QWRMSIMOCGQBMA-UHFFFAOYSA-N 478.198 7.285 0 40 JKAB C[C@H](NC(=S)Nc1cccc(Cl)c1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182554 SOXMHLCFKFUMNG-SBUREZEXSA-N 489.085 5.779 0 40 JKAB C[C@@H]1C[C@H]1c1ccc(CN(C)C(=O)CSCc2nc3scc(-c4cccs4)c3c(=O)[nH]2)o1 24761374 OCNHLAZEELMYAZ-UKRRQHHQSA-N 485.656 5.321 0 40 JKAB COCCCn1c(SCc2coc(-c3ccc(F)cc3)n2)nc2cc(Cl)ccc2c1=O 25080007 QXHAYZRJVBXCKS-UHFFFAOYSA-N 459.930 5.173 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12)NCCc1ccccc1 27489044 SUUDORXBMNBEPU-HKBQPEDESA-N 485.587 5.739 0 40 JKAB CC(C)Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccccc2)n(C)c(=O)n3C)cc1 28049164 FDBBFABUKXENJX-UHFFFAOYSA-N 481.643 5.028 0 40 JKAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)NC[C@H](c3ccccc3)c3c[nH]c4ccccc34)ccc21 28654316 WRLFNFFZUCMLKI-KBMIEXCESA-N 451.570 5.070 0 40 JKAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 30862050 KIIOFLYVLSYNEE-AWEZNQCLSA-N 498.910 5.566 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4cc(C)cc(C)c4)ccc3o2)cc1Br 32115655 VHCMAVRYTAIYIX-UHFFFAOYSA-N 481.346 5.900 0 40 JKAB C[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)NCc1ccc2c(c1)OCO2 33613654 OCAZOZRPTBMGJL-NSHDSACASA-N 473.963 5.130 0 40 JKAB Cc1cccc(C)c1NC(=O)Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3Cl)c(=O)c21 35399924 BFSIWBFODZLWKL-UHFFFAOYSA-N 488.950 5.448 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc5ccccc5c4)cc3)C(O)=NC2=S)cc1 35405442 FMVXXTOTFAOJRV-OVVQPSECSA-N 492.600 6.653 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(Cl)cc2)[C@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)cc1 35982637 DPTHAGGFFIWJGR-JCMXLGDNSA-N 497.085 6.163 0 40 JKAB Cc1nc(NC(=O)C[C@H]2CCCCO2)sc1-c1csc(Nc2ccc(OC(F)(F)F)cc2)n1 40556455 REPSQGGGIIBRQQ-OAHLLOKOSA-N 498.552 6.115 0 40 JKAB CC(C)c1ccc(Cn2c(=O)c3sccc3n3c(SCc4cccc(F)c4)nnc23)cc1 45924562 DFPZFLYQBZEOMW-UHFFFAOYSA-N 464.591 5.709 0 40 JKAB Cc1ccc(CSc2nnc3n(Cc4ccc(C(C)C)cc4)c(=O)c4sccc4n23)cc1 45924565 JIFDSIJPJCQSSH-UHFFFAOYSA-N 460.628 5.878 0 40 JKAB CC(C)(C)NC(=O)c1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)[C@H]2c2ccccc2)cc1 48236363 LIVJFJNBIFHTRX-VPUSJEBWSA-N 483.612 5.334 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)C(C)(C)Oc1ccc(C(C)(C)C)cc1 57312941 AQOKATHSZVTYSA-UHFFFAOYSA-N 474.626 7.066 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1 59418657 DGWOLYOULLMQAA-UHFFFAOYSA-N 478.264 6.251 0 40 JKAB O=C(NCc1cccc(OCC(F)(F)F)c1)c1oc2ccccc2c1CSc1ncccn1 62569637 ZSQMHVXUBTVGJY-UHFFFAOYSA-N 473.476 5.386 0 40 JKAB O=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 62590086 OICXSASNAFLNPY-HNNXBMFYSA-N 474.414 5.275 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 69370301 HYHXIEXWRZUFPU-KDYSTLNUSA-N 498.627 5.322 0 40 JKAB C[C@H]1CN(c2ccc(CNC(=O)c3oc4ccccc4c3CSC3CCCCC3)cn2)CCO1 69968346 LVVATZAYYIIOJQ-IBGZPJMESA-N 479.646 5.549 0 40 JKAB O=C(Nc1cccc(F)c1)Nc1cccc(Oc2cc([C@H]3CCCNC3)nc(-c3ccncc3)n2)c1 72341352 WYHOVOSGRHWXJQ-IBGZPJMESA-N 484.535 5.581 0 40 JKAB CC(C)n1cnc([C@H]2CN(Cc3ccccc3)c3ccc(C(=O)Nc4cccc(F)c4)cc32)n1 96156376 JCCOQOIHZJHQSL-DEOSSOPVSA-N 455.537 5.403 0 40 JKAB O=C(/C=C/c1cccs1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 96398791 YIBDAZBLSVXIOG-BYNYYMMLSA-N 493.459 7.891 0 40 JKAB Cc1ccccc1C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2CC(=O)N(c1ccccc1)c1ccccc1 100433658 CGJKTSRAWOCHMR-SVBPBHIXSA-N 467.613 5.475 0 40 JKAB O=C(C1CC1)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1c[nH]c2ccccc12 101488796 MTBBHXVSFNWIOB-JRPXNJEYSA-N 473.576 7.128 0 40 JKAB COc1ccc(C2=NN3[C@H](c4ccc(OCCO)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 102681394 GKPVKNQILMMMHZ-NOZRDPDXSA-N 495.373 5.071 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]32C(=O)Nc3ccc(C)cc32)cc1 102683404 YMRWRLSBNMCLKW-RCZVLFRGSA-N 490.357 5.115 0 40 JKAB CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]3[C@H]4OC(=O)[C@]3(CCC4(C)C)CC[C@]21C 102946841 NJVHLJAPSJFFSB-XDUQJRTNSA-N 454.695 6.972 0 40 JKAB biogenic C[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)c1ccccc1 103007652 RXKIFPMKGZZJJH-BUUDZMLXSA-N 495.756 5.877 0 40 JKAB CCOC(=O)C1=C[C@]2(c3ccccc3)C[C@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1 104077428 PFFSDTJYAYUIRM-KKLWWLSJSA-N 468.596 7.380 0 40 JKAB c1ccc([C@@H]2OC(C3(C4=N[C@H](c5ccccc5)[C@H](c5ccccc5)O4)CC3)=N[C@@H]2c2ccccc2)cc1 105642239 UAXGHJCFHMQPBJ-XAZDILKDSA-N 484.599 7.589 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3cn(Cc4ccccc4F)c4ccccc34)C2=O)c1 106707316 OBMRKKLUKIZIIA-QFEZKATASA-N 456.542 6.374 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OC(F)F 106725880 XFCITUMBPWQGOP-YVLHZVERSA-N 484.318 5.686 0 40 JKAB COc1c(Br)cc(C(=O)Nc2cccc(Br)c2)cc1OCc1ccccc1 107702503 KTWOPSBLNDSCBG-UHFFFAOYSA-N 491.179 6.052 0 40 JKAB CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1OCC 216330721 WSQMBGMJZLDNDX-UHFFFAOYSA-N 496.629 5.473 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 222605333 VLDGITUVUOHCSC-BWKNWUBXSA-N 452.639 5.128 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c(OC(C)C)cc3Br)N21 222659070 YKKOJXROKUVMHP-PUCZYUMASA-N 476.440 5.619 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c(OC(C)C)cc3Br)N21 222659202 YKKOJXROKUVMHP-XMDBHEJHSA-N 476.440 5.619 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222713732 SKJCXEUWNDNGON-HHHXNRCGSA-N 492.660 5.639 0 40 JKAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc2c(c1)CCCC2 223092261 ZMKPVNLTGNCOMO-RUZDIDTESA-N 489.081 5.028 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cccc(C)c1 223252479 PYABJRWYRACCLZ-RBUKOAKNSA-N 491.495 5.323 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223267370 ATPDPCHZOOFNDR-QFIPXVFZSA-N 463.449 5.777 0 40 JKAB COc1cc(C)c([C@H](C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc1C(C)C 223336352 BHFBDPYMIWSUJU-SFHVURJKSA-N 490.691 5.124 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223403553 UVSZDKJBGDWULB-HXUWFJFHSA-N 469.840 5.911 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1C 223637317 CDNCEMYUUGIQNZ-VWLOTQADSA-N 483.439 5.621 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1 223758765 VMDCLMNTCVRMDJ-WXVAWEFUSA-N 476.592 5.068 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1ncc(Br)cc1Cl 224014825 GZMIWHOVCXXUJZ-UHFFFAOYSA-N 475.239 5.186 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1c1ccc2c(c1)OCO2 224027259 UUKRNMUEZGTJIY-VSGBNLITSA-N 490.588 5.931 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)ccc1NC(=O)C(C)C 224087047 PXJMSBRKUBBBDP-DNQXCXABSA-N 475.662 5.718 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)c(C)c1 224095981 WIDLZQWEMZARBR-MUUNZHRXSA-N 472.629 5.157 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1 224138846 WRFZKVBQTMTDJB-NDEPHWFRSA-N 456.630 5.402 0 40 JKAB COc1cc(NC(=O)c2ccc(OC)c(COc3ccccc3C(C)(C)C)c2)c(OC)cc1Cl 224176153 SJHMRBQZSUAXQZ-UHFFFAOYSA-N 483.992 6.495 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1 224218365 JEIHYDOGWZTWSN-ZEQRLZLVSA-N 489.984 6.179 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 224399597 XZSXFUWLYXZUBU-UHFFFAOYSA-N 487.021 5.247 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224411686 SZIJKYKQKXEIAZ-MHZLTWQESA-N 490.619 5.376 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224418790 UVQBBQJUDNNFPL-ZEQRLZLVSA-N 473.529 5.444 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 224439446 SIGOCZJQHPHXFO-FQEVSTJZSA-N 453.435 5.170 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 224444464 HUIUMUAZOBLERN-DHIUTWEWSA-N 482.005 6.795 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NCC(C)C)cc1OCC 224586005 XAKQJAZIWFGETA-VWLOTQADSA-N 482.665 5.305 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccc(OC)cc1 224598376 BTTFLNUKTVYKCU-UHFFFAOYSA-N 456.336 5.688 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1 224666127 PTUGADCHLFSYIS-VMPREFPWSA-N 494.664 7.276 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 224778737 XPINZVOYJUYSFS-HHHXNRCGSA-N 475.032 5.581 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224820332 GPLZSVDLMKROPZ-NRFANRHFSA-N 470.654 5.542 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c1 224877937 SVTYFIYKRFUPJY-DNQXCXABSA-N 476.989 5.417 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 224902391 KOSQUROOACMVBY-RUZDIDTESA-N 466.984 5.186 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1ccco1 225038080 ORTPBRFGBHMQAJ-KAYWLYCHSA-N 485.657 5.616 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)N[C@@H](C)CC)c(Br)c1 225039171 XNNVFJDKKUQKDN-RBUKOAKNSA-N 489.454 5.031 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225197139 CNWXSVQIRVYZKB-HXUWFJFHSA-N 499.493 5.810 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 225507538 WFTXODGYEMTVSQ-MUUNZHRXSA-N 474.620 5.541 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)CC1 225579944 DFSCBYLQKSWFIB-UHFFFAOYSA-N 464.412 5.002 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 225629862 SZMJZVZZEOKPDJ-JPYJTQIMSA-N 479.448 5.875 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 225643449 OMYKAXMUAXQHKA-VWLOTQADSA-N 481.061 5.268 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225664865 QQKHQYNOCZIGMC-KSFYIVLOSA-N 499.479 6.088 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 225717476 NOGXVWQVSJHDLE-JPYJTQIMSA-N 463.449 5.875 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225972764 FBQHVAUNVBPEKP-ROUUACIJSA-N 458.075 5.411 0 40 JKAB O=C(c1cc(-c2cccc(F)c2)no1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257200215 ACMBHXYTCRJIHT-SFHVURJKSA-N 465.912 5.733 0 40 JKAB CC(C)Oc1ccccc1NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)cc2)N1 257218667 DEANATLEJJOSIW-PBXXJUDPSA-N 481.040 5.904 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cnc4[nH]ccc4c2)C3)c1 257260827 LEOOUQVVSVMDLA-ZEQRLZLVSA-N 470.573 5.373 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccccc2)CCCN(C(=O)Cc2cccs2)C1 257262787 LMXGPCQNWLCGIF-MUUNZHRXSA-N 476.642 5.027 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408535337 VZBRPMAJILCLJG-QGZVFWFLSA-N 463.386 5.186 0 40 JKAB CCCc1s/c(=N\C(=O)C(c2ccccc2)c2ccccc2)n(CC)c1-c1ccc(C)c(C)c1 408563719 WWMNUAAYYZFEBG-KTMFPKCZSA-N 468.666 7.065 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)c2)o1 408599423 HCTYGVIGPZFHNB-UHFFFAOYSA-N 452.677 5.515 0 40 JKAB CC(C)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 408600262 XTDNEXCQKOCXIZ-OEAKJJBVSA-N 460.555 5.550 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C)cc1Br 408647123 SJVZPJDSYKXSFH-UHFFFAOYSA-N 489.369 6.077 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc1 408670326 ZJIGDCXETSJOAB-UHFFFAOYSA-N 488.540 5.281 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(C)c(C)c3)nc2-c2ccc(Br)cc2)c1 408693620 BBFXJUXMPDTWKA-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2cccc(Cl)c2)c(C)c1 408693681 BUDGGVGZJGCQMH-UHFFFAOYSA-N 494.982 7.249 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)Nc1ccc(Cl)cc1 408750407 MKGUIKDSJYKSGH-UHFFFAOYSA-N 488.421 6.586 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(I)o2)C1=O 408819525 XOWSRFXVHMIOMU-COWXZMSHSA-N 493.390 5.938 0 40 JKAB Cc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)c1sc2cc(Cl)ccc2c1Cl 408842930 KMUIFMMLHUYFDM-UHFFFAOYSA-N 495.387 6.417 0 40 JKAB COc1ccc(C(=O)Oc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1OC 408973881 CFCXPGVYSPYOON-UHFFFAOYSA-N 462.505 6.200 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cccc(Cl)c1 409028845 RLRVJMAWRCCPGZ-UHFFFAOYSA-N 473.038 5.213 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)Cc2ccc(F)cc2)cc1 409052871 IURSLWKVHUQJLW-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1 409090795 OQEUNFRXGMLYLW-JCMHNJIXSA-N 499.474 6.069 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)C1=O 409211134 KXSRZCSLIQFESL-VRCTWVPOSA-N 489.977 5.306 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)cc2)c1 409243996 WCCQURDEFDBLGD-YDZHTSKRSA-N 476.529 5.388 0 40 JKAB COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1Cl 409250725 NSMBSGPBWKHHMH-OVCLIPMQSA-N 471.749 5.330 0 40 JKAB S=C(Oc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CC[C@H](c2ccccc2)C1 409337168 YHYKOUWCSBTSJW-VWLOTQADSA-N 487.628 7.117 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)ccc2ccccc12 409352846 XETPTGLBPFITNM-UHFFFAOYSA-N 487.412 5.893 0 40 JKAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C)c1C 409354264 BDRWACXGWCWVHM-UHFFFAOYSA-N 492.432 5.134 0 40 JKAB O=C(CC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)OCc1ccccc1)OCc1ccccc1 670432138 VIWFMHLIUVVIJD-QHCPKHFHSA-N 499.485 5.071 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)NC[C@@H]4CCCO4)c(N)c23)cc1 630488 KBGRFJNHFKMJKV-IBGZPJMESA-N 459.571 5.130 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)N(C)C2=S)cc1C 639045 KOIICXUZGMWDBU-MOSHPQCFSA-N 456.489 6.187 0 40 JKAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)c(Cl)c4)c3N2)c1 676209 NFLWILLYCCBFFH-ZWKOTPCHSA-N 468.838 5.597 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 868936 ARNGBOTVQSMKLD-UHFFFAOYSA-N 491.396 5.892 0 40 JKAB COc1ccc(-n2c(CNc3cccc(Cl)c3)nnc2SCC(=O)c2ccccc2)cc1 900323 KACBICXIOYPQBQ-UHFFFAOYSA-N 464.978 5.516 0 40 JKAB C[C@H](NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)c1ccccc1 920077 UGQVHZLJTQEOSA-AWEZNQCLSA-N 475.492 5.251 0 40 JKAB Cc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1 1329146 VMHUHMNORZGRHP-UHFFFAOYSA-N 464.587 5.118 0 40 JKAB CCc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2cccc(OC)c2)cc1 1333081 ZMBRUCZVXKRIRA-AREMUKBSSA-N 484.531 5.214 0 40 JKAB Cn1c(SCC(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)nnc1-c1cccs1 1338906 XZXZFUSWLZBUTG-UHFFFAOYSA-N 484.006 5.180 0 40 JKAB Cc1nc(NC(=O)c2ccc(C(C)(C)C)cc2)sc1C(=O)Nc1ccc(Br)cc1 1378937 LATCAKSBUJMAEI-UHFFFAOYSA-N 472.408 6.016 0 40 JKAB Cc1cccc(C)c1OC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1394016 HIYCLWUGNFBDQL-UHFFFAOYSA-N 463.477 5.123 0 40 JKAB O=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 1823211 QVYIZAUYBKSMNR-UHFFFAOYSA-N 470.488 6.233 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1C 1842005 UFSGMDQOFQVHHX-BQYQJAHWSA-N 481.379 7.387 0 40 JKAB O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc2c(C(F)(F)F)cc(=O)oc2c1 1957519 CNNFQVSOFJDKHP-UHFFFAOYSA-N 497.039 6.226 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C)cc2)cc1 2198685 CVBVJJNTDISXBU-XMMPIXPASA-N 459.929 5.551 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C(C)(C)C)C3 2277210 GDJRAASOJJERMZ-SFHVURJKSA-N 498.714 6.424 0 40 JKAB CCCCOc1ccc(-n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1 2291894 NABRXGBACAHKQE-UHFFFAOYSA-N 479.584 5.307 0 40 JKAB CCCCCCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 2316095 UYMYXKJUTVPTJJ-HXUWFJFHSA-N 496.702 6.173 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccccc1Cl)c1cc(Cl)ccc1Cl 2428502 YDZSSJQVPGUJSF-UHFFFAOYSA-N 493.803 6.003 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2cc(Cl)ccc2C)cc1 2435311 YRPPILXXEWVUHC-UHFFFAOYSA-N 469.035 5.921 0 40 JKAB CCCOC(=O)c1c(N)oc2c(-c3ccc(Cl)cc3)c3c(C(=O)OCCC)c(N)oc3cc12 2504059 YVGUYYNLMCNVHX-UHFFFAOYSA-N 470.909 5.797 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)sc2c1CC[C@H](C)C2 2740845 QKKHQBXHFHBQOZ-SFHVURJKSA-N 484.621 6.826 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(CC(C)C)cc1 2759690 AIHDAPMXABDLBI-WAGURGNTSA-N 483.630 5.784 0 40 JKAB CCc1c(C)sc2ncn3nc(-c4ccc(COc5ccc(Cl)cc5Cl)o4)nc3c12 2808909 MNNDZJZHWXRWAY-UHFFFAOYSA-N 459.358 6.356 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3011126 YWWOHAXKFBPZFU-KDOFPFPSSA-N 498.383 5.543 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3011207 SBDHIIFOXBQSEY-KDOFPFPSSA-N 499.276 5.831 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)CC(C)(C)C)c3N2)cc1OC 3012575 BKEZBMWDBQXUBR-APWZRJJASA-N 482.547 5.505 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)n2N)cc1 3271787 APRBXYDHNYDACF-UHFFFAOYSA-N 482.034 5.503 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)COc1ccc(-c3ccccc3)cc1)oc1ccccc12 3329290 MZRMHEQXZHGBBP-LJQANCHMSA-N 495.531 6.211 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccccc2)c2nc3c(C(C)C)cccc3s2)cc1 3336668 WLPHBCZWJUTWHW-UHFFFAOYSA-N 474.626 6.821 0 40 JKAB O=C(c1ccc(Cl)nc1)N(c1ccc(Oc2ccccc2)cc1)c1nc2ccccc2s1 3338506 COMIIHUGUDGJKP-UHFFFAOYSA-N 457.942 7.116 0 40 JKAB COc1ccc(OC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)c(C(C)(C)C)c1 3353978 RNFZZCWMFSGLIH-UHFFFAOYSA-N 488.005 5.690 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3ccc(CC)cc3)c2c1C 3417756 XVIINDTVKXBLHH-UHFFFAOYSA-N 464.612 6.823 0 40 JKAB CCc1ccc(NC(=O)CCN(c2ccc(OC)cc2)S(=O)(=O)c2cccc(Cl)c2)cc1 3422828 LVJNCTAMORBSQN-UHFFFAOYSA-N 472.994 5.135 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4Cl)cc3N2)cc1 3584085 BYAWDLZKDTYXLF-RDJZCZTQSA-N 485.293 6.111 0 40 JKAB CCN1C(=O)/C(=C/c2cn(CCOc3ccccc3C)c3ccc(Br)cc23)N=C1S 3641872 PEOPDKDVODWVMY-UNOMPAQXSA-N 484.419 5.280 0 40 JKAB CCCCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 3656084 KUZQWAOMBZTSDW-HHHXNRCGSA-N 497.547 5.754 0 40 JKAB CCOc1ccccc1NC(=O)N([C@H]1CCn2c1nc1ccccc1c2=O)[C@H](C)c1ccccc1 3842258 SOPVWDQOGYVMHP-DVECYGJZSA-N 468.557 5.535 0 40 JKAB CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@@H]5C(C)(C)[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@H]32)C1(C)C 5119296 SUFSTXHWPMIZLJ-ZLULLWNISA-N 498.792 8.365 0 40 JKAB c1ccc(Cc2[nH]nc(-c3n[nH]c(Cc4ccccc4)c3-c3ccccc3)c2-c2ccccc2)cc1 5479270 HOFKHPJMVAJFJO-UHFFFAOYSA-N 466.588 7.315 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1C 6410222 VYHZGMOSKJFBFC-FQEVSTJZSA-N 473.617 5.922 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)c(Cl)ccc23)cc1 8383498 ZMLGZKKBKIILEM-LJQANCHMSA-N 457.957 6.909 0 40 JKAB C[C@H](Sc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1)C(=O)N[C@@H](C)c1ccc(F)cc1 8725628 CFUGSYMBFDJHCA-SPEDKVCISA-N 453.583 5.226 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1 8831602 ZJOHIOBMEILXAW-MRXNPFEDSA-N 471.692 5.422 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1 8831917 LFFNOUGIPDZBQO-UHFFFAOYSA-N 461.732 7.024 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C(C)C)cc4)cc3n2)c(C)c1 8832208 HWPIMZRSGPRXHV-UHFFFAOYSA-N 455.606 6.259 0 40 JKAB CCCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 8836447 CGBKBUZOPNYTIO-UHFFFAOYSA-N 476.558 5.131 0 40 JKAB Cc1cccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)ccc3o2)c1 8899877 PZVKAWSBQMKBPT-JXMROGBWSA-N 489.358 8.022 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)cc3n2)cc1 8900188 JZMJZULBCQAOSK-UHFFFAOYSA-N 489.790 6.323 0 40 JKAB C[C@@H](Sc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)C(=O)NCc1ccco1 8936489 OILCNQWFTVCDAD-OAHLLOKOSA-N 477.567 5.097 0 40 JKAB CC(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 9056650 QHJBXSKJIYZAJP-AWEZNQCLSA-N 470.982 5.167 0 40 JKAB COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2ccccc2OC)c1C 9058359 CSFITKSMOOMJPD-UHFFFAOYSA-N 482.602 5.259 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3)s2)cc1 9062305 MCWLYVCBMGORES-SYZQJQIISA-N 490.972 5.771 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)c(Cl)c1 9101429 HCUDNQXAQKZPHM-HNNXBMFYSA-N 478.449 5.544 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)n1C 9126478 RBXMKLDPQXDMMY-UHFFFAOYSA-N 454.939 5.560 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c(OC)cc1Cl 9142360 OJFOPDXWBIXQBR-UHFFFAOYSA-N 456.951 5.063 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccc(F)cc2)C[C@@H](c2ccccc2)N3)cc1 9303770 RZOWXLKGJXECKH-PQDYJZNUSA-N 469.520 5.224 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 9309426 YYIMDHIROMJLRN-UHFFFAOYSA-N 456.905 5.597 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(N(C)C)cc1 9327485 HWSHRYFTGHYBCB-YEZMQVGLSA-N 472.610 5.891 0 40 JKAB Cc1nn(-c2ccccc2)c2c1N=C(/C=C/c1ccccc1)C[C@H](c1ccc(-c3ccccc3)cc1)N2 9329401 YQQQDSBSGVKEMU-UVSXCESVSA-N 480.615 8.191 0 40 JKAB CCCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1 9356834 MRRNRCUZWYUSEC-SANMLTNESA-N 488.588 5.298 0 40 JKAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccc(C(C)(C)C)cc3)scc12 9381303 YVDGLXLAVKOSBH-UHFFFAOYSA-N 475.570 5.174 0 40 JKAB CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OCC 9409132 SNTPDNOKPBDPEC-MHZLTWQESA-N 493.604 5.330 0 40 JKAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2cc(-c3ccncc3)nc3ccccc23)c1C 9465399 KAVPJXISZDNQCM-HSZRJFAPSA-N 494.595 5.174 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP1(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1 9494612 ILNDRNPLRNSGRF-OWDCXRFMSA-N 486.548 9.017 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc3oc4ccccc4c3c2)n2c(nc3ccccc32)N1 9526050 CZHYDKDZBPONRR-SSEXGKCCSA-N 498.586 7.480 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N1CCC[C@@H]2CCCC[C@H]21 9550142 WLDPPKDIZNSGHV-QFBILLFUSA-N 461.031 5.119 0 40 JKAB CCC(=O)N(c1nnc(SCC(=O)c2cc(C)n([C@@H](C)c3ccccc3)c2C)s1)C1CC1 9577916 AOTLQSILQDUCIR-INIZCTEOSA-N 468.648 5.446 0 40 JKAB Cc1cc(-c2ccccc2)nc(SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)n1 9604635 AYKZLEKPDGPIGQ-UHFFFAOYSA-N 494.020 5.685 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2Cc2ccc(C)o2)c1 9669315 ZKJZPLBAAKVJDM-GDLZYMKVSA-N 478.548 6.499 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1cccc(C)c1 9674333 RLWHENQZDXHDKZ-GOTSBHOMSA-N 468.582 5.477 0 40 JKAB COc1ccc2c(C)c(CCC(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)c(=O)oc2c1 9722471 RKAKFFDCIONFHB-LJQANCHMSA-N 484.552 5.172 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C 9724532 WQAMLOWEANMQSZ-ZDUSSCGKSA-N 458.012 5.057 0 40 JKAB C[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 9730862 YLJFGGODPXERHC-CVEARBPZSA-N 496.637 5.272 0 40 JKAB CCOC(=O)c1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCC(C)C)c1 9751439 WYDXVFXWUJALQH-UHFFFAOYSA-N 493.585 5.096 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccccc3C)c3ccc(Cl)cc3c2=O)cc1 9856245 DHZDIHGCCXPGON-UHFFFAOYSA-N 458.945 5.395 0 40 JKAB O=C(NC1CCCCCCCCCCC1)c1cccc(C(=O)NC2CCCCCCCCCCC2)c1 9971550 DNWNFNYVFPGFRV-UHFFFAOYSA-N 496.780 8.493 0 40 JKAB COCCn1c(SCC(=O)N[C@H](c2ccccc2)c2cccs2)nnc1-c1ccc(Cl)cc1 10029705 SOYBXIHQZWCYKE-JOCHJYFZSA-N 499.061 5.304 0 40 JKAB COc1cc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(Cl)cc3)n2C)cc(OC)c1OC 12319583 CYHCRTSOEDYFEU-SGEDCAFJSA-N 495.000 5.841 0 40 JKAB c1ccc(CN2CCC([C@H]3Nc4ccccc4C(c4ccccc4)(c4ccccc4)O3)CC2)cc1 12376407 APIJLMWKWCHWJI-HKBQPEDESA-N 460.621 6.659 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1ncnc2sc3c(c12)CC[C@H](C(C)(C)C)C3 12467864 LPQYVDWKVMPVGV-HNNXBMFYSA-N 455.649 5.890 0 40 JKAB CC(C)c1ccccc1NC(=S)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 12546682 DKBFTTJPQNWITI-UHFFFAOYSA-N 499.002 5.435 0 40 JKAB Cc1ccc(N(CCC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 12549321 WQHQCNXDMXXOHM-UHFFFAOYSA-N 477.413 5.834 0 40 JKAB Cn1ccnc1[C@@H](NC(=O)c1ccc(COc2ccc3ccccc3c2)o1)c1ccc(Cl)cc1 12551159 VLRVXHKROIXMBD-VWLOTQADSA-N 471.944 5.918 0 40 JKAB C[C@@H]1C[C@H](N(C(=O)/C=C/c2ccco2)c2ccccc2)c2ccccc2N1C(=O)/C=C/c1ccco1 12559891 DBBFARRRJOFORE-HFVUWKMQSA-N 478.548 6.499 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1)c1ccc(F)cc1 12565363 PSOJQBPNZOAXIT-UHFFFAOYSA-N 473.957 5.132 0 40 JKAB C[C@@H](OC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 12566725 RMYQFYZGGAJMEU-CQSZACIVSA-N 494.827 7.123 0 40 JKAB O=C(NC(=S)NCc1nc2ccccc2[nH]1)c1cc(-c2ccccc2Cl)nc2ccccc12 12651275 SWMFVCDYBNGZSA-UHFFFAOYSA-N 471.973 5.236 0 40 JKAB COc1cc(/C=C/C(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc(Cl)c1OCC(C)C 12821911 DEFVPWTWHVTGBR-MDZDMXLPSA-N 466.969 5.240 0 40 JKAB CC(C)CCC[C@H](C)NC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 12864797 QWAVXMZABCWTOS-SLQAJWMNSA-N 486.616 5.353 0 40 JKAB biogenic C[C@@H](Oc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(=O)Nc1cccc(Cl)c1Cl 12909719 MDQQIIOZAYLUHT-CYBMUJFWSA-N 485.414 5.286 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13063976 VQIXMRAHPDLSRR-MHZLTWQESA-N 484.648 5.352 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1 13129431 HVNOUGURIRDHQX-UHFFFAOYSA-N 496.972 5.243 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3nc(C)cs3)n(Cc3ccc(C)cc3)c(=O)c2c1C 13135123 UKGUDHPJBLHLSF-UHFFFAOYSA-N 484.672 5.181 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(Cc2cccs2)n1C)c1ccccc1 13163852 YMGARVPMEIVBII-QFIPXVFZSA-N 464.616 5.257 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2C)c1OC 13497841 OTFWAIMHGQPBGG-AREMUKBSSA-N 492.641 5.450 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498855 MKBOTJAGOSZOPS-SANMLTNESA-N 486.664 5.676 0 40 JKAB Cc1sc2nc(C3CCCCC3)nc(SCC(=O)NCc3ccc4c(c3)OCO4)c2c1C 13499947 YRQGNDURSVKUBK-UHFFFAOYSA-N 469.632 5.493 0 40 JKAB COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 13568061 ZFEHJNRHIWNYJU-UHFFFAOYSA-N 470.337 6.672 0 40 JKAB Cc1nn(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(-n4ccnc4C)cc3)c12 13640559 VAECLGYLQNKDOP-UHFFFAOYSA-N 456.937 5.344 0 40 JKAB Cc1ccc2o/c(=N\Nc3ccc(Br)cc3)c(C(=O)Nc3ccc(C)c(O)c3)cc2c1 13897412 QWBYZRPFOFYGTE-COOPMVRXSA-N 478.346 5.698 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(-c2cccc(Cl)c2Cl)o1 14272471 PCXTUCTYWYITFI-UHFFFAOYSA-N 465.361 7.782 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)cc1 14275742 SCYNTQUBTKLPCT-UHFFFAOYSA-N 491.616 7.412 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 14278363 LJIKRTILRDJQIT-UHFFFAOYSA-N 475.759 7.251 0 40 JKAB c1ccc2c(NCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3 14947264 RUTSCXRBSZSXSL-UHFFFAOYSA-N 450.630 6.845 0 40 JKAB COc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)ccc1OC1CCCC1 15107443 OHXWBDFCECUCAF-GOSISDBHSA-N 463.555 5.917 0 40 JKAB Cc1ccccc1OCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 15228162 UGRDXHQDHNHYMX-UHFFFAOYSA-N 462.640 6.196 0 40 JKAB Cc1cccc(C)c1Nc1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2ccc(Cl)cn12 15414011 VFSNWRBLLKTLQY-UHFFFAOYSA-N 476.064 8.316 0 40 JKAB COc1ccc(/C=C/C(=O)Oc2ccc([C@H]3N=C(O)c4c(sc5c4CC[C@H](C)C5)N3)cc2)cc1 15947551 HJHXAMYBDYSXAP-RPFXEOJKSA-N 474.582 5.929 0 40 JKAB Cc1ccc(-n2nnnc2-c2cnn(-c3ccc(Cl)c(Cl)c3)c2-c2ccccc2F)cc1 16311688 ZGGQKTNJFUNSFU-UHFFFAOYSA-N 465.319 5.936 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2ccccc2)cc1 16493062 OFIPQGSLBJERLP-UHFFFAOYSA-N 485.531 5.336 0 40 JKAB Cc1cccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c(=S)n2-c2ccccc2)c1 16769700 NLYFFHSUPDWJPC-UHFFFAOYSA-N 469.397 6.324 0 40 JKAB Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)c3ccccc23)c(C)c1 17161536 DLWSQFFEAHTOQG-UHFFFAOYSA-N 486.641 6.140 0 40 JKAB CCC(C)(C)c1ccc(OC(=O)CCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 17988204 SBFMLLGWYVPWNA-FZDFQQAASA-N 493.603 5.562 0 40 JKAB O=C(NC[C@H]1CCC[C@H](CNC(=O)N2CCCc3ccccc32)C1)N1CCCc2ccccc21 19075352 RLCDYELCLCCGPV-VXKWHMMOSA-N 460.622 5.118 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)Sc3nnc(N4CCCCC4)n3-c3ccccc3)o2)cc1 19363767 FVFSMVJNRFOXEV-QGZVFWFLSA-N 462.579 5.170 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1F 19856114 WRSZWPTZMSJMHC-UHFFFAOYSA-N 497.773 5.076 0 40 JKAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 20024160 HKYYBWWRCWTFNY-UHFFFAOYSA-N 496.473 5.372 0 40 JKAB O=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(-c2ccc(Cl)cc2)o1 20152443 ANUJMSAJOBUEKV-UHFFFAOYSA-N 487.364 6.133 0 40 JKAB O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 20153752 LDWHOGDETQKGFL-UHFFFAOYSA-N 467.399 5.351 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4ccc5ccccc5c4)cc3)nc2c1 20342424 AVCBTJPOFCUVSR-IBGZPJMESA-N 450.538 7.179 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 20444505 MSYHDGMHUCEXDM-NDEPHWFRSA-N 458.005 5.720 0 40 JKAB CCOc1ccc(CNC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1OCC 20462040 VCUHSQGVCGGGNK-UHFFFAOYSA-N 451.588 5.585 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20493711 SZBYVZSURFMKOR-DEOSSOPVSA-N 450.604 5.075 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3n2)cc1 20610661 LKXLKGNSISZLCT-UHFFFAOYSA-N 468.601 6.609 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(C)c(C)c3)CC2)cc1 21576734 XYRCIAOYBYWYJV-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(Br)cc1 21580091 SAHMHFQWWFZKDL-UHFFFAOYSA-N 481.375 5.128 0 40 JKAB CCn1cc(C(=O)N[C@H](C)c2cccc(Br)c2)c(=O)c2cc(C(F)(F)F)ccc21 22237045 XTEPJXOLSOXDFD-GFCCVEGCSA-N 467.285 5.294 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 22274221 FNDQYYHGBLOFGB-UHFFFAOYSA-N 492.984 5.966 0 40 JKAB COc1ccc(-c2nn(-c3ccc(C)cc3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 22574734 YKJBZFFPZHVPBN-UHFFFAOYSA-N 464.949 6.203 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)cc1Cl 22746885 HMTUKRVUKVQRRX-UHFFFAOYSA-N 488.778 5.087 0 40 JKAB Cc1ccc(Nc2nnc(SCc3cc(=O)n4c(n3)sc3ccccc34)s2)cc1Cl 24715628 XUMBVFWZKREBDL-UHFFFAOYSA-N 472.020 5.758 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)o2)ns1)c1cc(-c2ccc(Br)cc2)on1 28293765 JPLVURYCYNOBDP-UHFFFAOYSA-N 496.140 5.230 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)o2)ns1)c1cc(-c2ccc3c(c2)CCCC3)on1 28293768 ATMSSTJLDHVZEI-UHFFFAOYSA-N 471.336 5.347 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cccs1 28364493 QUECJHBNQJNJIA-UHFFFAOYSA-N 450.589 5.352 0 40 JKAB COc1ccc(Cl)cc1Nc1nnc(SCc2ccccc2Cl)n(-n2cccc2)c1=O 28536210 BEZHQSFCAJVEQX-UHFFFAOYSA-N 474.373 5.103 0 40 JKAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 30856455 VHTSHCQQTRIWPS-CQSZACIVSA-N 465.358 5.200 0 40 JKAB Cc1sc2nc(CN3CCC(C)CC3)n(CC(=O)Nc3ccc(Cl)cc3Cl)c(=O)c2c1C 32747313 FKEGWEFEYFWCQC-UHFFFAOYSA-N 493.460 5.252 0 40 JKAB COc1ccc(C)cc1NC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3F)sc2c1 33018386 LNZJBWDXSOCLDZ-UHFFFAOYSA-N 496.589 6.127 0 40 JKAB CCc1ccccc1NC(=O)[C@@H](C)Sc1cc(C)c2cc(S(=O)(=O)N3CCCC3)ccc2n1 33087626 XNUGMKDQTWIZEE-GOSISDBHSA-N 483.659 5.009 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2s1)NCc1ccco1 33320697 VHDJXZVOXMBFRG-UHFFFAOYSA-N 472.979 5.595 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 33597858 GOTTYRZVZZDNJM-UHFFFAOYSA-N 495.384 5.210 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccc3)N[C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 33718416 YCPLRWIUWVTTQW-LBFZIJHGSA-N 463.624 8.131 0 40 JKAB C[C@H]1C/C(=C/c2ccc(Cl)cc2)C2=NN(C(=O)C(F)(F)F)[C@@H](c3ccc(Cl)cc3)[C@H]2C1 33789135 ONVSAZJRVSLQAC-KJEABQKRSA-N 467.318 6.925 0 40 JKAB COc1c2c(cc3c1[C@@H](CC(=O)c1ccc4noc(-c5ccc(Cl)cc5)c4c1)N(C)CC3)OCO2 36636078 AKOAKDANCVVYEJ-OAQYLSRUSA-N 490.943 5.688 0 40 JKAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccccc3)c3ccccc3)cc2)n1 38755895 CCJBHSDWEIYECN-XIEYBQDHSA-N 484.581 5.074 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](NCc1c(C)nn(-c2ccccc2)c1C)c1ccccc1 57323118 IIZAUMMBMKOFFD-MHZLTWQESA-N 454.574 5.357 0 40 JKAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)no1 62734723 NFCCXRKFEVATAH-UHFFFAOYSA-N 499.640 5.245 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1 67689794 OJIRUJALAZOPFD-UHFFFAOYSA-N 475.517 5.256 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(C(=O)Cn2cnc(C)c2C)[C@H](C)c2ccc(C)c(C)c2)cc1C 69419765 AVUZBHBLQVLPPN-ILBGXUMGSA-N 474.649 5.201 0 40 JKAB CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)N=C(c2ccccc2)c2ccccc21 95929399 AGKOXSXLFWCNHY-NDEPHWFRSA-N 472.548 5.219 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]5[C@]6(C)CCC[C@@](C)(C(=O)O)[C@@H]6CC[C@]5(C=C4C(C)C)[C@@H]3C2=O)cc1 100575439 YAHGOSRWKWIBRM-VJJCWPRKSA-N 489.656 6.010 0 40 JKAB COc1cc(-c2c(NC(=O)c3cccs3)oc3ccc(Cl)cc3c2=O)cc(OC)c1OC 101341583 IJCPGCPBBYRBOX-UHFFFAOYSA-N 471.918 5.453 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 102186082 VDLQWSWYCJAKST-PZBISTMVSA-N 483.630 5.883 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)C(F)(F)F)[C@H](c3ccc(C(F)(F)F)cc3)C2=C(O)C1 102927604 XOSSQXAFYMIEFA-HXUWFJFHSA-N 482.424 7.060 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1cccc(Cl)c1 107032719 FJDPWDDGDMENTP-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 222687377 VFTDDRWVKJMZLH-LBPRGKRZSA-N 477.816 5.182 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222712019 LZEMMWSCVXCNSN-MHZLTWQESA-N 477.048 5.603 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 222781972 BMYMCAWZUVMCJV-QFIPXVFZSA-N 487.021 5.120 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 222786328 GPTRXDQRICVZIH-DEOSSOPVSA-N 485.411 5.067 0 40 JKAB CCOc1ccccc1N(Cc1ccc(C(=O)NCc2cccc3ccccc23)cc1)S(C)(=O)=O 222888674 ZZIZAICWSXFEFA-UHFFFAOYSA-N 488.609 5.135 0 40 JKAB C[C@@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222949504 RMOIKGWIVOEKBN-MRXNPFEDSA-N 483.461 5.296 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 223026894 BLIPQXKBLVEBQL-CABCVRRESA-N 471.812 5.358 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1C 223418220 DKJRACSYECLXEF-OAQYLSRUSA-N 450.604 5.069 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccc(OC)cc3)o2)c1 223446856 WNKVVEYRJZKINZ-UIOOFZCWSA-N 499.592 5.310 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223685556 CQNHXLFJRNCLDJ-SANMLTNESA-N 450.667 5.949 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 223829380 OUXPFKKWORJCPV-RPBOFIJWSA-N 484.581 5.146 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)c(C)c3)ccc2Cl)cc1C 223970764 NLJHVSRLWWWANS-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 224098942 ZTCRSKBUQQYXAE-LJAQVGFWSA-N 494.635 5.693 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)c1 224248970 NGWNYCMAGBTNKI-DNQXCXABSA-N 455.539 5.525 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224272414 UEUXCIPEBVFXJG-SANMLTNESA-N 464.650 5.538 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 224478524 FIGHJVUMQLLBQD-LJQANCHMSA-N 473.853 5.682 0 40 JKAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(Cc3ccncc3)cc2)S1(=O)=O 224570630 FEHMHSOZEABXPG-UHFFFAOYSA-N 495.604 5.240 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224638276 ZDPRJZZYADSDRT-LJQANCHMSA-N 492.019 5.176 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccccc1F)[C@H](C)C(=O)NC1CCCCC1 224701767 CRGQTKRZBVOGGE-HXUWFJFHSA-N 456.627 5.234 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224706042 VVECEFZTNYBMNW-JOCHJYFZSA-N 452.664 5.403 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224765216 YPSFECPXENMHSY-XMMPIXPASA-N 456.602 5.082 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224833361 UEBVIOGRVFQCCR-UHFFFAOYSA-N 493.412 5.465 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1OCC 225170734 CEKVFKDXKUIDGZ-NRFANRHFSA-N 498.639 5.422 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2cccc3ccccc23)cc1)S(C)(=O)=O 225249893 IHRPLDKHQRMCCK-UHFFFAOYSA-N 458.583 5.675 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(CC)cc1 225307836 ZOLQHZYPKSOUOM-LJAQVGFWSA-N 486.656 5.493 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1 225345279 JWJNRCQRMWNVEF-MHZLTWQESA-N 480.649 5.454 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1Cc1ccco1 225524766 FYEVLUBVQXKMDW-KAYWLYCHSA-N 499.640 5.143 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225632728 XHKYJLVEBMOSEF-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 225720904 JQHIHUMYGCJYHM-HTAPYJJXSA-N 465.421 5.403 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccc(C)cc2)(c2ccccc2)c2ccccc2)c(OC)c1 225937545 WEBSLNCMXFJLRE-UHFFFAOYSA-N 451.566 6.180 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N(C)c1ccc(C)c(C)c1)c1ccc(Cl)cc1 226050806 PEWQRVIHXYTHDW-UHFFFAOYSA-N 487.021 5.132 0 40 JKAB Cc1nc2ccccn2c1-c1nnc2sc(/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)nn12 227143738 VPJUTNLAKAEDNK-JXMROGBWSA-N 493.379 6.546 0 40 JKAB O=C(N1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1)C1(Cc2ccccc2)CCOCC1 257310250 UEJNPLKXKMBBKS-RUZDIDTESA-N 472.604 5.557 0 40 JKAB Cc1nc2ccc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)cc2nc1C 257328468 XFTINVRXFSZYTO-NRFANRHFSA-N 490.529 6.347 0 40 JKAB COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(OC)(OC)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]12C 257349991 TYQHGEKPIMDGRE-UCAJMPRKSA-N 492.697 5.765 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@H]2CCCO2)N1c1ccc(Br)cc1 260911700 CVELHADVHPMVGT-QIJUGHKUSA-N 483.435 5.002 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c2)cc1 408593403 NNARTLCTKXGSQU-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)c(C)c1 408595142 KQSIGPADGXQYMI-UHFFFAOYSA-N 479.631 5.174 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 408612217 UYFMWTOZXSJBJZ-UHFFFAOYSA-N 479.791 6.593 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3c(C)cccc3C)cc2)cc1 408647108 SDUOSWRUNQNNMA-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB O=C(COC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1)c1ccccc1 408699656 YKTNBVBLGHZNFY-UHFFFAOYSA-N 496.748 5.390 0 40 JKAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1 408783793 MXFCVKIHMVJPBN-HKBQPEDESA-N 492.644 6.303 0 40 JKAB COc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)cc(Br)c1OC 408800993 QXIUUDJCGCNVJJ-UHFFFAOYSA-N 468.780 5.191 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccc(Cl)cc1 408816279 LCJGQECPGPGTGM-IUXPMGMMSA-N 468.756 5.356 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Br)cc(Cl)c3O)C2=O)cc1C 408928632 COLJPAOAAXPVGC-APSNUPSMSA-N 495.782 5.100 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccccc1Cl 409051476 ALHNDQLBAOROTI-XKZIYDEJSA-N 486.376 6.822 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Cl)cc1 409088489 JZIKZLAJWADMST-UHFFFAOYSA-N 469.825 6.292 0 40 JKAB CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OCC)c2)NC1=S 409090735 ODWOEMJRHHRPHY-WQRHYEAKSA-N 465.402 5.439 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1ccccc1Cl 409132063 OLAFQEBRPOSKDQ-KOEQRZSOSA-N 494.012 6.597 0 40 JKAB O=C(O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C1=O 409138203 ZMAYIMYLWXXGQI-VIZOYTHASA-N 472.733 5.347 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cc(-c2cccs2)nc2ccccc12 409175914 DQMFFWOZYRBGQJ-MHZLTWQESA-N 483.976 7.398 0 40 JKAB CCCc1sc(NC(=O)CC[C@H](O)c2ccccc2)nc1-c1ccc(Br)cc1 409193210 FJNFZTCTLRYKBL-SFHVURJKSA-N 459.409 5.977 0 40 JKAB COc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(Br)cc1 409197169 XPBPCIRQXLWWEL-BKUYFWCQSA-N 493.357 5.130 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CCc4ccccc4)C3=O)cc2)c1 409218763 KLRSSNGSBUFLOI-JJIBRWJFSA-N 472.566 5.292 0 40 JKAB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1Br 409340913 CBIBLGGHWFPSSB-ODLFYWEKSA-N 460.349 5.156 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1OCC 409352446 CMVXGIVSFHDQKQ-HMAPJEAMSA-N 473.978 5.837 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1OC 409353124 HDDDMBNIVXYYDY-HKMXWPIPSA-N 459.951 5.445 0 40 JKAB CN(CCOc1ccc(C(=O)O)c(OCCc2ccc(Cl)cc2)c1)C(=O)c1ccc(Cl)cc1 585266719 MSERXYXAISUSTM-UHFFFAOYSA-N 488.367 5.464 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)cc1 643579706 HTMFQAPHYLFSSM-SANMLTNESA-N 476.661 5.554 0 40 JKAB CN1CCCCCCN(C(=O)c2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582122 LMYSONYNWOVHCX-NOZRDPDXSA-N 469.025 5.818 0 40 JKAB C/C(=C\CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@]45OC[C@]3(C(=O)C[C@]12C)[C@@H]4CC[C@H](O)[C@@H]5C)C(=O)O 1565750572 BGEBMNJNYRCNCU-QLLFVIOYSA-N 472.666 5.401 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCc3cc(C)[nH]n3)cc2Cc2cccc(c2)C1 2037949532 UWLNTBKGQILGPO-UHFFFAOYSA-N 460.622 5.014 0 40 JKAB Cc1ccccc1CN1CCC(N2C(=O)NCCCc3ccccc3[C@@H]2c2ccccc2)CC1 2037978191 GRZAODQLZDMYGS-LJAQVGFWSA-N 453.630 5.707 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3ccccc3OCCN(Cc3ccc(C(F)(F)F)cc3)CCCC[C@H]12 2037981188 YKOMVSGVFXFGCL-ILBGXUMGSA-N 490.566 5.390 0 40 JKAB Cc1ccc(OCC(=O)Nc2cccc3c(NC(=O)COc4ccc(C)cc4C)cccc23)c(C)c1 692651 SKKVSEOSRFTYRE-UHFFFAOYSA-N 482.580 6.108 0 40 JKAB COc1ccc([C@@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 843898 OHBAETVVUOZQOG-XMMPIXPASA-N 479.458 5.863 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(Br)cc3)n2)cc1 890674 OJYCGCYZRSMNJL-UHFFFAOYSA-N 498.324 5.664 0 40 JKAB Cc1cc2cc(CN(Cc3cccnc3)C(=S)Nc3cccc(C)c3C)c(=O)[nH]c2cc1C 1222380 BVAPFEBFORNQQZ-UHFFFAOYSA-N 456.615 5.556 0 40 JKAB Cc1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccc2Cl)c1 1296606 GQVHFNFNXITPBU-JOCHJYFZSA-N 463.990 5.180 0 40 JKAB COc1cccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2cccc(C)c2)c1 1329449 UTTYVBGFEVXJLN-UHFFFAOYSA-N 477.565 5.066 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)c1 1331792 ZLRHOJJTUYLLQS-MUUNZHRXSA-N 484.621 5.386 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1 1333556 ADSIWHXEBZHYIV-RUZDIDTESA-N 480.605 5.728 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)cc1 1377282 HPXRFZCUJNVVEZ-ZDUSSCGKSA-N 466.632 5.383 0 40 JKAB Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)CSc1cc(Br)ccc1C 1791490 CLOFHBIXPCIXEY-UHFFFAOYSA-N 455.373 5.995 0 40 JKAB CCOC(=O)c1sc(NC(=O)COc2ccc(-c3ccccc3)cc2)c(C(=O)OCC)c1C 1800707 IZGHHOLEAJHFGD-UHFFFAOYSA-N 467.543 5.094 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)c(C)c1 1850830 UECDJQWALRVLMZ-UHFFFAOYSA-N 451.551 6.392 0 40 JKAB Cc1c(Cl)cccc1NC1=C(Cl)C(=O)N(c2cc(Cl)c(Cl)cc2Cl)C1=O 1907265 VHDOPVAJRJTUMY-UHFFFAOYSA-N 450.536 6.044 0 40 JKAB CCCCSc1nnc2c(n1)O[C@@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1-2 2086918 LAODODITCWDROM-DEOSSOPVSA-N 456.571 6.726 0 40 JKAB CC(C)Cc1nc2sc3c(SCc4ccc(OC(C)C)cc4)ncnc3c2c2c1CCCC2 2284398 DVQOBROCVNZLQA-UHFFFAOYSA-N 477.699 7.396 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1c1nc2ccc(F)cc2s1 2351267 FQBQYSSIGNVCRG-HXUWFJFHSA-N 462.889 5.945 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(OC(C)C)cc2)s1 2401989 NXTSFCTWEXBNIX-FQEVSTJZSA-N 481.961 5.397 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccccc2F)sc1C 2405963 UMZAHMCUSFDDJL-GOSISDBHSA-N 485.334 5.518 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(F)cc5)cn4c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1 2413690 RFRXOGWCRDUWNK-UHFFFAOYSA-N 498.001 7.764 0 40 JKAB CCCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1OC 2442935 LRHLELSTVUNDBX-MOHJPFBDSA-N 491.657 5.631 0 40 JKAB CCc1cc(I)ccc1NC(=S)NC(=O)c1cc2ccccc2cc1OC 2593869 OSAOVKJYIJWTGO-UHFFFAOYSA-N 490.366 5.142 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc2c1CCCCC2 2742241 MZUMLESOECOQEK-UHFFFAOYSA-N 484.621 6.970 0 40 JKAB O=C1[C@@H](Cc2c[nH]c3ccccc23)N=C2c3ccccc3N=C(SCc3ccccc3F)N12 2964255 UXQVZGSCTCPKOG-HSZRJFAPSA-N 454.530 5.442 0 40 JKAB Cc1ccc(OS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Oc4ccc(C)cc4)cc3)cc2)cc1 3012204 UIZIINPCSRPWOS-UHFFFAOYSA-N 494.590 5.506 0 40 JKAB CS(=O)(=O)c1cnn(-c2ccc(C(F)(F)F)cc2Cl)c1-c1ccc(Cl)c(Cl)c1 3051144 HTIGOOAYSQJTHX-UHFFFAOYSA-N 469.699 5.922 0 40 JKAB COc1cccc(NC(=O)[C@@H](OC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c2ccccc2)c1 3244085 MLBYBCWBJIHDIW-VWLOTQADSA-N 497.576 5.941 0 40 JKAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)OCc2ccc(Cl)cc2Cl)c1 3263282 AEPQEPINVAYVSV-UHFFFAOYSA-N 484.788 5.829 0 40 JKAB CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCc3csc(-c4ccccc4)n3)c2C1 3289477 GWPYEBBUXLDMQN-LJQANCHMSA-N 456.611 6.866 0 40 JKAB CCCCn1c(SCc2csc(Nc3ccc(C)cc3)n2)nnc1-c1ccc(OC)cc1 3292949 WWYOPJGNVDSKEH-UHFFFAOYSA-N 465.648 6.555 0 40 JKAB Cc1ccc(C(=O)[C@@H](Sc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c2ccc(C)cc2)cc1 3300776 QNDBPPXHEVMPGB-NDEPHWFRSA-N 494.591 6.858 0 40 JKAB CCc1c(C)sc2nc(SC[C@@H]3COc4ccccc4O3)n(-c3cccc(C)c3C)c(=O)c12 3442406 STOJPRJYQFJNHA-SFHVURJKSA-N 478.639 5.867 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCCC3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1 6408067 AHYJPWZXLDGLKW-UHFFFAOYSA-N 466.647 5.658 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)c1ccccc1 6446023 SJISNNJDFXEOQT-UHFFFAOYSA-N 450.361 5.672 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)c(Cl)ccc23)cc1 8383495 ZMLGZKKBKIILEM-IBGZPJMESA-N 457.957 6.909 0 40 JKAB CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)n1 8455574 BBQWRTPGSQMHSJ-ABPFDORLSA-N 480.946 6.271 0 40 JKAB O=C(C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)=NC1=O)Nc1ccccc1F 8745516 NKOJQIOKEDFSLU-CTNGQTDRSA-N 496.951 5.250 0 40 JKAB COCCOC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2c1cc(O)c1ccccc12 8782992 XPZKYCLNLCWMRN-UHFFFAOYSA-N 467.949 5.653 0 40 JKAB biogenic,in-vitro CC1CCN(c2ccc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)CC1 8835811 MYEWXFDGDFQPOW-UHFFFAOYSA-N 478.470 6.571 0 40 JKAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)c(Cl)c3)cs2)cc1 8851596 MHCZWUSQMLYBST-UHFFFAOYSA-N 461.996 5.026 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2cc(C)cc(C)c2)CC1=O 8871340 BWKJQRIDXJOADO-QHCPKHFHSA-N 483.612 6.041 0 40 JKAB CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)CSc1nnc(-c2ccco2)o1 8878302 NKXLYVPEWYBNKX-UHFFFAOYSA-N 473.507 5.105 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 8879297 DCEKDOLGCWKNIB-KSFYIVLOSA-N 489.479 5.057 0 40 JKAB Cc1cc(C)c(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c1C 8923737 FBBSHWGKWPCZAK-MHZLTWQESA-N 482.407 6.234 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1 9008404 MNCKKNOJCPHPIY-XNMGPUDCSA-N 491.429 7.214 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)C1CCN(Cc2cccc(Cl)c2)CC1 9063303 IYBATFNVRVITTI-UHFFFAOYSA-N 451.035 6.483 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)COc4ccccc4C)ccc3O)nc2c1 9064911 PPAHNFQTOGCWRH-UHFFFAOYSA-N 461.543 5.018 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccccc3OC(F)F)n(-c3ccccc3)c(=O)c2c1C 9119910 BBPHVTKUUXXURR-UHFFFAOYSA-N 487.553 5.396 0 40 JKAB O=C(COC(=O)C(O)(c1ccccc1)c1ccccc1)Nc1cc(Cl)c(Cl)cc1Cl 9180873 JUOHTVAXGDSBAK-UHFFFAOYSA-N 464.732 5.065 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 9185577 ARTLOQKLSBNWJP-NJDAHSKKSA-N 457.288 5.184 0 40 JKAB Cc1nnc(SCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)n1C1CC1 9217827 BOVYCLZQKODDEJ-UHFFFAOYSA-N 479.606 5.510 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4ccc(C)cc4C)cc3n2)cc1 9226584 UDLGBPPBGXLWDO-UHFFFAOYSA-N 462.981 6.051 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H]2CC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2)c(C)c1 9231900 VANZWOSLXCXSHZ-NRFANRHFSA-N 462.977 5.836 0 40 JKAB CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(C)cc1 9238187 RUELKSKVFIAHSF-DHIUTWEWSA-N 455.587 5.214 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccccc1-c1ccccc1 9307715 VTTREMXTHFEASI-UHFFFAOYSA-N 466.566 5.984 0 40 JKAB COc1ccc2[nH]c(C)c(-c3csc(NC(=O)CCc4ccc(OC)c(OC)c4)n3)c2c1 9340471 ZNUFMGXJRIFLBT-UHFFFAOYSA-N 451.548 5.197 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)C12CC3CC(CC(C3)C1)C2 9366799 QTBROZWGBOEHIW-UHFFFAOYSA-N 464.454 5.748 0 40 JKAB COc1ccc(-c2cc(OC(=O)COc3ccc(Br)cc3)cc3sc(=O)oc23)cc1 9408856 OFKRMIDJSFHZMK-UHFFFAOYSA-N 487.327 5.277 0 40 JKAB Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)OCC(=O)Nc3cc(C)on3)c2c1 9581311 ORAYBKUCPGLHRL-UHFFFAOYSA-N 480.318 5.065 0 40 JKAB COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2ccc(Oc3ccccc3)cc2)cs1 9625741 VHUIGGVZDKWPPY-UHFFFAOYSA-N 474.542 5.769 0 40 JKAB COc1cc(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)ccc1OCc1c(C)noc1C 9765684 CTFVRCLZKALIDB-VWLOTQADSA-N 456.542 5.593 0 40 JKAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)cc12 9877107 ZIIUGRXEKDMOGB-UHFFFAOYSA-N 476.577 5.085 0 40 JKAB C[C@@H](Sc1nnc(-c2cccc(Cl)c2)o1)C(=O)Nc1ccc(OCc2ccccc2)cc1 9952538 RTZCXLWXURANIQ-MRXNPFEDSA-N 465.962 6.088 0 40 JKAB COCCn1c(SCC(=O)N2CCc3sccc3[C@H]2c2cccs2)nc2ccccc21 11490452 PSPKIVJOYHITDN-QFIPXVFZSA-N 469.657 5.072 0 40 JKAB Cc1cc(SCC(=O)Nc2nc(-c3ccccc3)cs2)nc(SCC(=O)c2ccccc2)n1 12491677 WMWVEWPPDVABIG-UHFFFAOYSA-N 492.651 5.614 0 40 JKAB CCCCN(C(=O)CSCc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)[C@@H](C)CC 12585581 JOLWGYOSNADELU-HNNXBMFYSA-N 461.628 5.451 0 40 JKAB COc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCCC2)cc1 12618550 NXRWCHVGDWGXRJ-UHFFFAOYSA-N 485.993 5.002 0 40 JKAB Cc1cccc2cc(CN(C(=O)c3sc4ccccc4c3Cl)C3CCCC3)c(=O)[nH]c12 12643640 IJDZFTCNVVHAMD-UHFFFAOYSA-N 450.991 6.290 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)o1 12883275 OKRRMCVDMBDGEU-UPCLLVRISA-N 473.529 6.546 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)cc1 13026481 GVEPBYOKVNWDMN-SANMLTNESA-N 460.574 5.082 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)Nc1ccccc1Cl 13026968 CWJNZYJJRYFBFA-ICFOKQHNSA-N 472.928 6.154 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cn1nc(-c3ccccc3)n(C)c1=S)CC2 13073495 SMPPFYORDTYKTL-VWLOTQADSA-N 472.614 5.240 0 40 JKAB COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C)C4)o1 13115109 RXIMHEPMZLAWIQ-AWEZNQCLSA-N 466.584 5.244 0 40 JKAB O=C(OCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccccc1C(F)(F)F 13129578 YNYOTDRFDPNVEJ-OAQYLSRUSA-N 497.922 5.626 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2n1 13148688 CDLAKCGEPHDSOW-UHFFFAOYSA-N 463.670 6.540 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccc(OC)c2)C(=O)c2cccs2)cc1 13497381 DBHYRQDFSVNYKH-AREMUKBSSA-N 492.641 5.598 0 40 JKAB Cc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498138 HOXDIKCLSABEMW-VWLOTQADSA-N 450.579 5.571 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1 13498305 AYDOTTSWKKPUMC-HHHXNRCGSA-N 474.626 5.635 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 13499638 BUKMRVFRIMUBJY-SANMLTNESA-N 490.696 6.313 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)cc2c1 13500656 HWKBZLFBJRLXQV-MUUNZHRXSA-N 498.675 5.598 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1 13944762 RYFQDSWDNKHJQC-NRFANRHFSA-N 487.987 5.430 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)c1C 14126251 LKGBWILPORCNQQ-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB CSc1nc(C)c(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)s1 14252105 DKYPLMJBFMLKFK-UHFFFAOYSA-N 465.522 5.626 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cccc2c(Cl)cccc12 14274632 GCJPGXRHGBDKQL-UHFFFAOYSA-N 492.387 7.082 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc(Cl)cc2)no1 15675860 IXXNDPRSSFOBRG-SFHVURJKSA-N 455.305 5.098 0 40 JKAB biogenic,in-vitro CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCCCCC2)sc2c1CCCCC2 15946756 KMRBFSDHQVHERV-UHFFFAOYSA-N 453.652 5.646 0 40 JKAB COc1ccc(CCNCc2cc(Br)c(OCc3ccccc3)c(OC)c2)cc1 16216581 QVYXNWWQVPJGPS-UHFFFAOYSA-N 456.380 5.378 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2c(-c3ccc(C)cc3)csc2c1=O 16846777 PCDHRLPJZCINFH-UHFFFAOYSA-N 488.009 5.977 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(C)cc2C)CC1=O 16902494 KBRAZMKXRWIFIP-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3c(-c4ccccc4Cl)noc3C)s2)cc1OC 18193839 GQWHXFKODBVACF-UHFFFAOYSA-N 456.911 5.091 0 40 JKAB Cc1n[nH]c(O)c1[C@@H](c1cc(Cl)ccc1OCc1cccc(Cl)c1)c1c(O)n[nH]c1C 19823857 OSVYJYYXXDXOCZ-UHFFFAOYSA-N 459.333 5.227 0 40 JKAB O=c1c2c3c(sc2nc(SCc2cccc4nsnc24)n1Cc1ccccc1)CCCC3 19873224 KLNQSXPWZQPYDY-UHFFFAOYSA-N 476.652 5.682 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 19929888 HOIJAWQPXGFHOJ-UHFFFAOYSA-N 488.993 5.099 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2cc(C)cc(C)c2)cc1 19947557 LCJCYTGHRVBKLW-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007997 AWYDCLQQTTWRPO-AREMUKBSSA-N 490.556 5.146 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 20044204 QNKSIQISDANVIR-HXUWFJFHSA-N 461.996 5.045 0 40 JKAB COc1c(C(=O)Nc2ccc(-c3ccc(CO)o3)cc2)cc2ccccc2c1Br 20139280 LVSMSKDKSFVKMY-UHFFFAOYSA-N 452.304 5.616 0 40 JKAB N[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 22008463 SRVJQTROLWUZRB-RTOKGZNSSA-N 464.653 5.621 0 40 JKAB CCCC(=O)NC(=S)N(Cc1ccc(Cl)cc1Cl)c1ccc(C(=O)OCC)cc1 22535188 PLBJCBWELIKIHG-UHFFFAOYSA-N 453.391 5.378 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(-c3nc4cc([C@H](C)CC)ccc4o3)c2)cc1 22563178 UMZAIAZLABUUHY-VQTJNVASSA-N 456.586 7.539 0 40 JKAB CN(c1ccc2sc(C(=O)Nc3ccccc3Cl)cc2c1)S(=O)(=O)c1ccc(F)cc1 28209095 GYQCNSVRKJRKMP-UHFFFAOYSA-N 474.966 5.771 0 40 JKAB COc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1C 29826260 TYWXOFMAZZQQGT-MRXNPFEDSA-N 479.993 5.419 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccccc2SCc2cccs2)CC1 31493391 LYDIOWSZCJJMPR-UHFFFAOYSA-N 480.611 5.260 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccc(F)cc3)nc2C(=O)Nc2ccc(C)cc2C)cc1 32622482 VRBYZSCPANRKFB-UHFFFAOYSA-N 489.641 7.237 0 40 JKAB O=C(O)C/C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1nc2ccccc2s1 32642074 NRXMXNNLQZBLEV-QOCHGBHMSA-N 462.574 7.781 0 40 JKAB Cc1ccc(NC(=O)c2scc(-c3cccc(F)c3)c2S(=O)(=O)N(C)c2cccc(C)c2)cc1 32984625 YPLKBYRJEIKRMF-UHFFFAOYSA-N 494.613 6.248 0 40 JKAB Cc1cc(C)cc(-n2c(SCc3ccccc3)nc3cc(C(=O)NCC(C)C)ccc3c2=O)c1 33077700 GUXFSZPKCMUJSW-UHFFFAOYSA-N 471.626 5.681 0 40 JKAB O=C(OCc1cccc(Cl)c1)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)c(Cl)c1)CC2 33583225 JPTUSNMUQTXROF-PDGQHHTCSA-N 494.805 8.039 0 40 JKAB CCCCOc1ccc(/C=C2\C(=O)N(c3ccc(OCCC)c(OC)c3)C(=O)N=C2O)cc1OCC 34856924 FSHKDJTXMHRJPK-HKWRFOASSA-N 496.560 5.568 0 40 JKAB Cc1cc(C)n(CCN(C(=O)c2nc3ccccc3s2)c2nc3c(F)cc(F)cc3s2)n1 35597617 DONZSLFSMRFRFQ-UHFFFAOYSA-N 469.542 5.345 0 40 JKAB CC(=O)O[C@@H]1CC(=O)[C@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(Cl)c(C)c(C=O)c2O)[C@@H]1C 38471418 ACSLMZYXJATICN-PELXULMUSA-N 462.970 5.100 0 40 JKAB Clc1cccc(-n2c(-c3ccc(Br)cc3)cnc2SCc2ccccc2)c1 44087449 ZVAPYHZIQFEIKT-UHFFFAOYSA-N 455.808 7.248 0 40 JKAB COc1ccc(-c2cnc(SCc3ccc(F)cc3)n2-c2cccc(C(F)(F)F)c2)cc1 44087756 VXWWIJLGYDSBTL-UHFFFAOYSA-N 458.480 6.998 0 40 JKAB CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1 57222930 OOCGTBMKOPODGM-UHFFFAOYSA-N 499.655 5.735 0 40 JKAB Cc1ccc(CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc3c(c2)OCO3)cc1C 67259799 UYCWHZNZRSAXOM-UHFFFAOYSA-N 470.550 5.829 0 40 JKAB Cc1nc(-c2ccccc2)ccc1C(=O)Nc1cc(NC(=O)CN2CCCC[C@@H]2C)ccc1F 70037687 MZNNSDFCIQEZFM-SFHVURJKSA-N 460.553 5.261 0 40 JKAB Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)COc4ccc(Cl)cc4Cl)c(C)c3s2)n1 72228833 NPUCSTVAGMWHOP-UHFFFAOYSA-N 475.401 6.040 0 40 JKAB CCOCCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(Br)ccc21 100873393 HBXAQNYMYZEZAP-MNDPQUGUSA-N 490.242 5.067 0 40 JKAB COc1cccc([C@H]2C=C(c3cccc(Br)c3)Nc3nc4ccccc4n32)c1OC 102794841 XIBZEKUZTFBOJJ-OAQYLSRUSA-N 462.347 5.872 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 102833380 JALXERJUJHLPTC-TYGXQLQZSA-N 470.198 5.282 0 40 JKAB c1ccc(-c2ccc(-c3c(-c4ccccc4)ccc(-c4ccccc4)c3-c3ccccc3)cc2)cc1 104189125 DWODEDKMFPPJSM-UHFFFAOYSA-N 458.604 10.022 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@H]1[C@H]([C@H]3CC[C@@H]1C3)[C@@H](c1ccccc1)N2 222344358 ZGXAJTSWRODLIW-CMNHNBGFSA-N 452.554 5.642 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 222603678 OTQKAJQEALUGRM-FQEVSTJZSA-N 455.813 5.521 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 222821122 KCTYXMACNGQNIY-RUZDIDTESA-N 499.438 5.375 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 223223133 LHBIYKRYVPCMGC-GOSISDBHSA-N 465.421 5.486 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 223228282 VFPDEIUGIPJTCT-JOCHJYFZSA-N 479.061 5.743 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 223272021 MWNRALFTKCAIJU-QFIPXVFZSA-N 461.071 5.604 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223317117 SRHONHJTZWHGNZ-SANMLTNESA-N 463.021 5.276 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223353930 GLKXJBDGFYCSRR-PMERELPUSA-N 492.575 5.044 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223413319 ZXSHBSINVADIRI-IZZNHLLZSA-N 469.614 5.065 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 223538731 LHWOXSLLFFKJSP-OAQYLSRUSA-N 479.448 5.711 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 223586975 FSVLMEVOWOUMEM-OAQYLSRUSA-N 463.043 5.163 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223739264 SFFPSMFGTDEOAS-FNZWTVRRSA-N 481.011 5.576 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 223891501 WLOFEATYQQSQDI-HSZRJFAPSA-N 463.449 5.876 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 224007636 LZHLKSRPGMWRMV-MUUNZHRXSA-N 472.629 5.320 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)s1 224078527 XQOGMUKXKQUPHM-YADHBBJMSA-N 450.633 5.532 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 224111520 KFOYIMCTUNKBLZ-AREMUKBSSA-N 460.643 5.253 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 224245323 BWEWJHSXBLKGHE-VWLOTQADSA-N 481.061 5.598 0 40 JKAB CC(C)Sc1nnc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)s1 224448433 KVIMXHMXRILRGH-HXUWFJFHSA-N 470.645 5.065 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(Br)cc1 224490833 CVELHADVHPMVGT-VLCRHTCISA-N 483.435 5.002 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224503442 UZROKHWXALGCFS-NRFANRHFSA-N 485.839 5.749 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(N(C)C)cc1 224575454 BQJJKNBCCBLXDR-UIOOFZCWSA-N 469.614 5.124 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1 224881400 QOTKUCGWNMUMGU-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCc1cccc2ccccc12 225064515 QLCUHWXWKKUMAR-LJAQVGFWSA-N 470.657 6.337 0 40 JKAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 225074273 UOUPFYZDPBHPNH-MUUNZHRXSA-N 484.640 6.911 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(OC)cc1 225088259 PJRUHIAEZSQAFJ-HHHXNRCGSA-N 480.649 5.419 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 225157024 OZHPYORWVUFJDS-QHCPKHFHSA-N 477.432 5.629 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 225169831 FSUZRPAUYDSUNM-KRWDZBQOSA-N 451.007 5.295 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)N[C@H](C)CC)cc1 225275682 RFYDKKRMOPAQNV-MSOLQXFVSA-N 463.449 5.820 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 225299478 JGRYTHZJTXIAAA-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 225338116 RXQOPEKJZOAMBB-NDEPHWFRSA-N 491.075 6.137 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225341989 BFNRUCGOTXTXJA-MUUNZHRXSA-N 492.704 6.182 0 40 JKAB CC(C)(C)[C@@H]1CC[C@@H]2OCCOCCO[C@@H]3C[C@H](C(C)(C)C)CC[C@@H]3OCCOCCO[C@H]2C1 250708594 QQCYFUYEXBIXFJ-RMLCQDLPSA-N 484.718 5.266 0 40 JKAB C[C@@]1(Cc2ccccc2)Cc2cc(CCC(=O)N(CCC(=O)O)CCc3ccccc3)ccc2O1 257214668 CMYNYYOQGCFRMD-SSEXGKCCSA-N 471.597 5.102 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CCc3ccccc3F)CC(=O)O)ccc2O1 257237330 HGADTBFZUZAAIU-MUUNZHRXSA-N 495.978 5.114 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCCn3cc(C)cn3)cc2)CC1 257240210 HSOGGXZMLVNPMH-UHFFFAOYSA-N 477.649 5.337 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(F)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 257268767 MNCKWMUMDMXWGD-HJNYFJLDSA-N 474.502 5.622 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC[C@H](Cc3cccc4cnccc34)CC2)c1 257287477 PQDVAHPWJCIACI-QFIPXVFZSA-N 469.585 5.904 0 40 JKAB CC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(C)ccc1C)S(C)(=O)=O 260762214 GZGAYYGLNHQCKA-FCHUYYIVSA-N 472.651 5.047 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2Cl)c1 408546809 WEQHIWCLRXFCIL-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)Nc1cccc(Cl)c1 408553866 QUDGAOXXRYQKGC-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB COc1cc(C(=O)Nc2ccccc2Oc2ccccc2)cc(Cl)c1OCc1ccccc1 408558300 SUGAVQIOIOTCKU-UHFFFAOYSA-N 459.929 6.972 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(Oc2ccccc2)cc1 408579777 OWYIJLJESUIVEF-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1)Nc1nccs1 408581209 HQBHEBGDVWDUBO-UHFFFAOYSA-N 475.315 5.112 0 40 JKAB CC1=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(C)c(C)c3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2C1 408640669 BKILSWAAQXDGLN-WOJBJXKFSA-N 499.394 5.192 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408679150 VDRKMIQEEJFLEQ-UHFFFAOYSA-N 453.325 6.133 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408694606 KONXAPOFVDPIPH-FQEVSTJZSA-N 462.930 5.076 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Br)cc3)n2)cc1 408697199 FYCSUCHCXOHZHD-UHFFFAOYSA-N 481.781 6.165 0 40 JKAB Cc1cccc(Cl)c1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2cccc(Cl)c2C)n1 408698507 QJQVAIPHWDHZMB-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]12 408719155 IDOICGFDORIWMT-LCAOSWTRSA-N 483.567 6.165 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)[C@H]1CSCN1C(=O)OCc1ccccc1 408739142 YISAMRNCETZZBE-LJQANCHMSA-N 463.397 5.223 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)S1 408811402 VLBJMOZDIKZKAN-UHFFFAOYSA-N 496.008 6.008 0 40 JKAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 408817636 NQMLWJBBWPMPQT-IBGZPJMESA-N 499.778 5.425 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409047477 NYHFAOZIDAEGRW-RZCBTRPQSA-N 477.560 5.436 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Br)c(C)c3)nnc2-c2ccncc2)c1 409090571 RHXZSJRTDPCLRF-UHFFFAOYSA-N 494.418 5.439 0 40 JKAB COc1cc(CNc2ccccc2)cc(I)c1OCc1cccc2ccccc12 409121000 XQLMLVVMNITLGA-UHFFFAOYSA-N 495.360 6.644 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1cccc(F)c1 409136026 XMXLIXAXAQWBFZ-BUVRLJJBSA-N 469.578 6.420 0 40 JKAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)O[C@@H](C(=O)c1ccc(C)c(C)c1)c1ccccc1 409175683 ALHMNECUMQYKPA-RUZDIDTESA-N 465.933 5.705 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409221916 VUHCRPPFWHRFPX-YBFXNURJSA-N 452.359 6.027 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(C)c2)C1=O 409222560 BVIOVEIBHFLJHI-DEDYPNTBSA-N 476.392 5.409 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)cc1 409258794 XQYJQZVRRGUGKK-YMGWWJNLSA-N 450.626 7.578 0 40 JKAB O=C(c1cc(-c2ccccc2)n(-c2ccccc2)n1)n1nc(Nc2ccccc2)cc1Nc1ccccc1 575442971 MLKWODRWODJWSV-UHFFFAOYSA-N 496.574 6.912 0 40 JKAB COc1cc([C@H](CC(=O)N[C@H]2[C@H]3CCC[C@H]2C2=C(CCCC2)C3)c2oc(C)cc(=O)c2O)ccc1O 604406298 FNIXRKBZHCBODQ-OZFDALNOSA-N 493.600 5.065 0 40 JKAB biogenic CCCN1CCCCCCN(C(=O)c2ccc(C)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582203 OFUQENDJMVVJQF-IAPPQJPRSA-N 476.661 6.254 0 40 JKAB CN1CCCCCCN(C(=O)COc2cccc(Cl)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582299 RADRVPMNIKFTAF-RSXGOPAZSA-N 499.051 5.584 0 40 JKAB CCCOc1ccc2c(c1)[C@H]1O[C@@H](CCc3cccc(OC)c3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 2037872760 LZKIBGZNBTWHER-KELBGUDLSA-N 454.563 5.435 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccccc3Br)c3ccccc3n2)cc1OC 672797 MCINHXNUIVJQLJ-UHFFFAOYSA-N 463.331 5.934 0 40 JKAB COc1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 720670 UYWLXGIEAGCLBU-BJKOFHAPSA-N 472.368 6.163 0 40 JKAB O=C(Nc1cccc(NC(=O)c2ccccc2Br)c1)c1ccccc1Br 723764 GTXWFKJLMPCJTM-UHFFFAOYSA-N 474.152 5.716 0 40 JKAB COc1cc2cc(CN(Cc3cccs3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1OC 895962 LNUURKSMFUZXKX-QGZVFWFLSA-N 493.654 5.245 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nc3sc(C)c(C)c3c2=O)cc1 906685 HXJHZWYITGINQF-UHFFFAOYSA-N 479.627 5.420 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)cc1 907318 YPNVPVGUUMHZJV-UHFFFAOYSA-N 494.020 5.662 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)cc(C)c3)n2)cc1OC 919965 GWIZQAAMMQVIPS-UHFFFAOYSA-N 477.508 5.527 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2C)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 923263 CKLQQWHFRKSULI-UHFFFAOYSA-N 474.626 5.195 0 40 JKAB Cc1nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2c(=O)n1Cc1ccccc1Cl 930660 FMVXBJWEAIVBKZ-UHFFFAOYSA-N 453.329 5.704 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2cccc(Br)c2)nc2ccccc12 997483 QJGHIPUKAZXXOU-UHFFFAOYSA-N 461.315 5.688 0 40 JKAB COc1ccc2nc(NC(=O)CSc3ccc(-c4nc5cc(C)c(C)cc5[nH]4)cn3)sc2c1 1329672 ICMIBKXCIARTJM-UHFFFAOYSA-N 475.599 5.591 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1cccc(C(F)(F)F)c1 1387943 JGEUBFRZJZQPAG-QHCPKHFHSA-N 454.473 5.185 0 40 JKAB CCc1ccc([C@@]2(C)CC(C)(C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3ccccc32)cc1 1418661 FSDBIAAURJUNRQ-SSEXGKCCSA-N 466.581 5.367 0 40 JKAB Cc1c(C(=O)C[C@H]2OC(=O)C(Cl)=C2Cl)c2ccccc2n1C(=O)Nc1ccc(Cl)cc1 1592556 UPQOPMICYJKLDT-QGZVFWFLSA-N 477.731 5.871 0 40 JKAB CCOC(=O)[C@H](CC)Oc1ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc2c1 1770038 LSWNHVAEXKNBGM-KRWDZBQOSA-N 450.409 5.633 0 40 JKAB CCOCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc2c1 1770060 NLEQPNIHYIRYHW-OAHLLOKOSA-N 480.435 5.260 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Br 2056889 SWGFQFANECHMOK-UHFFFAOYSA-N 453.361 6.377 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNCCc1ccccc1 2083428 SKGRWPWBPUVWDS-GDLZYMKVSA-N 474.648 6.785 0 40 JKAB Cc1cc(NC(=O)CCc2c(C)c3cc4c(C)c(C)oc4cc3oc2=O)ccc1Br 2150204 ZRBHAIQPMKLFFI-UHFFFAOYSA-N 468.347 6.107 0 40 JKAB biogenic CC(C)(C)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1 2228141 IYWTXZIGVKPTQY-UHFFFAOYSA-N 460.578 6.102 0 40 JKAB Clc1ccc2c(c1)C1=C([C@@H](c3cccs3)N3NC=NC3=N1)[C@H](c1ccccc1Cl)O2 2250954 FSQMOUOZTXKFPW-RTWAWAEBSA-N 453.354 5.859 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 2336731 WHGXRCHZSISXMN-DQEYMECFSA-N 456.546 5.660 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccccc3)sc2c1 2354123 YXSBAHPOAPAZGY-JOCHJYFZSA-N 454.507 5.551 0 40 JKAB O=c1c2c3c(sc2nc(SCc2c(F)cccc2Cl)n1Cc1ccco1)CCCC3 2388958 HDYBCZBEDWBVRD-UHFFFAOYSA-N 460.983 6.063 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1ccc(Cl)cc1C(F)(F)F 2662253 QADBUIRHXAQRSW-UHFFFAOYSA-N 491.720 5.637 0 40 JKAB O=C(CSc1nnc(C2C3CC4CC(C3)CC2C4)n1-c1ccccc1)c1ccc(Cl)cc1Cl 2684131 KRQKRPPSQIPWTG-UHFFFAOYSA-N 498.479 7.089 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)c1 2715959 KJBHRGDZKQRVBO-UHFFFAOYSA-N 469.566 5.788 0 40 JKAB Cc1ccc(Cn2nc(C)c(-n3c(S)nnc3[C@H](C)Cn3nc(C(F)(F)F)cc3C)c2C)cc1 2731179 XXJPHIJGYGOQFT-CQSZACIVSA-N 489.571 5.053 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc(C)c1-c1cc(C)ccc1C 2739431 DMBONAQPNHKKLD-UHFFFAOYSA-N 489.540 6.379 0 40 JKAB COc1ccc(-c2cc(C(=O)Oc3ccc(C(=O)c4ccccc4)cc3)c3ccccc3n2)cc1 2772333 LAKLGTLWDCJWIC-UHFFFAOYSA-N 459.501 6.361 0 40 JKAB COc1ccc(CNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc1 2974954 KHYMTYVBLOGRBV-UHFFFAOYSA-N 454.961 6.670 0 40 JKAB Cc1nn(CCc2nc(-c3ccc(OC(F)F)cc3)cs2)c2[nH]c(=O)cc(C(F)(F)F)c12 3212010 XDSJIXUQYMOQQD-UHFFFAOYSA-N 470.423 5.019 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C2C(Cl)=CC(Cl)=CN2[C@@H]3c2cccc(Cl)c2Cl)cc1 3290005 CPXZUUSAYWXWCX-OAQYLSRUSA-N 490.221 7.447 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccc(F)cc1)Nc1ccc(SC(F)F)cc1 3326923 XPKJWELRXXANJY-UHFFFAOYSA-N 461.461 5.515 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)Nc1ccc(Cl)cc1C(F)(F)F 3329512 WIMPLSIRNJFDRL-UHFFFAOYSA-N 498.284 6.387 0 40 JKAB Cc1cccc(OCCCC(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)c1 3340330 KJARXZRADBYPCK-UHFFFAOYSA-N 468.431 6.243 0 40 JKAB Cc1cc2occ(CC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)c2cc1C(C)C 3355691 KIKJFDCCUIEKDL-UHFFFAOYSA-N 454.286 6.827 0 40 JKAB COc1ccccc1-c1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc(Cl)cc1 3366019 JHSYWLWKZHYEOR-UHFFFAOYSA-N 475.923 6.907 0 40 JKAB O=C(COc1ccccc1-c1ccccc1)Nc1ccccc1C(=O)NCCc1ccccc1 3403611 IVGCYEHWPOEQBJ-UHFFFAOYSA-N 450.538 5.344 0 40 JKAB CCOC(=O)C[C@H](NC(=O)CCc1cn(Cc2ccccc2)c2ccccc12)c1ccccc1Cl 3627337 WFPBREHCBLQOGG-SANMLTNESA-N 489.015 6.086 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4ccccc34)cc2Cl)CC1 5946054 WUPYNDBRXZKIMU-UHFFFAOYSA-N 495.048 5.069 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)c1 5949798 UYXMCBDQMTXJAJ-MRXNPFEDSA-N 461.612 6.267 0 40 JKAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3ccc(C)cc3Cl)c2c1 8594131 QMZNEOQSKNKUQY-UHFFFAOYSA-N 475.976 5.531 0 40 JKAB Cc1ccc(OCCCCn2c([C@H]3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)cc1 8752781 GYJYHSYNHUOMFR-DEOSSOPVSA-N 467.613 6.341 0 40 JKAB Cc1ccc(C(=O)NCC(=O)N(C)Cc2cn(Cc3ccccc3Cl)nc2-c2ccccc2)s1 8772439 VENSOYMDSCYHBC-UHFFFAOYSA-N 493.032 5.010 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)c(F)c1F 8832203 TXBLYRVAOOVATD-UHFFFAOYSA-N 472.442 5.670 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3O)nc2c1 8833330 ISJGIBMZGXCENZ-UHFFFAOYSA-N 486.380 6.251 0 40 JKAB N=C1S/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1c1ccc2c(c1)OCO2 8843109 UPXNHYIHVQISLG-OWOKCHRJSA-N 458.417 5.750 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S@@](=O)c1ccc(Br)cc1 8857022 MEYVJSYKHWJZJF-NDEPHWFRSA-N 473.775 6.388 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)c3)oc2c1 8899668 PIYHDBUIJPFVFX-UHFFFAOYSA-N 487.353 7.386 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccc(OC)cc1)c1ccccc1OC)Cc1ccc(OC(C)C)cc1 9033141 JAJUTBJSAOYVLZ-MHZLTWQESA-N 475.629 6.452 0 40 JKAB biogenic Cc1c(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cccc1-c1nc2ncccc2o1 9064950 JAINREJLHQYXNL-UHFFFAOYSA-N 460.559 5.360 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(Br)c1O 9233510 JUQNINXAJNACGD-OVCLIPMQSA-N 499.180 5.162 0 40 JKAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 9245768 ZLLPOJWUBDRSFK-KRWDZBQOSA-N 495.674 5.292 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Cl)cc2Cl)c(OC)c1 9414357 VMLBANCVJLCFMY-UHFFFAOYSA-N 485.323 6.261 0 40 JKAB O=C(C[C@@H]1C(=O)N(CCc2ccccc2)C(=S)N1Cc1ccc(F)cc1)Nc1ccc(Cl)cc1 9425704 GYVRFJCXLPNGQF-HSZRJFAPSA-N 496.007 5.048 0 40 JKAB COc1ccc(-c2cc(-c3cccs3)nc3sc(C(=O)Nc4ccccc4)c(N)c23)cc1OC 9461407 DZXUYNXTLFUVHH-UHFFFAOYSA-N 487.606 6.544 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c(C)n1C[C@H]1CCCO1 9469182 VMSBHQWSWISCHW-JOCHJYFZSA-N 491.592 5.041 0 40 JKAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 9588802 HNISXTDVCIUTHY-MRXNPFEDSA-N 498.999 6.972 0 40 JKAB COc1ccc(-n2c(SCC(=O)NCCC3=CCCCC3)nnc2-c2ccccc2OC)cc1 9594286 TWCGEHJLIVWXTQ-UHFFFAOYSA-N 478.618 5.050 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2C(F)(F)F)s1)Nc1ccc(N2CCCC2=O)cc1 9608618 QXUHVTILULMAIO-UHFFFAOYSA-N 493.536 5.158 0 40 JKAB CC[C@@H](c1nnc(SCCOc2c(Cl)cccc2Cl)n1Cc1ccccc1)N(C)C 9820150 BYEYPOVVFRSIEN-IBGZPJMESA-N 465.450 5.817 0 40 JKAB Cc1cc(C(=O)[C@H](C)Sc2nnc(Cc3cccs3)n2C2CC2)c(C)n1Cc1ccco1 9884482 IWLFGHYHMAEGDC-KRWDZBQOSA-N 466.632 5.688 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)c1 9905977 SYJQEMBNZFFGKB-PMERELPUSA-N 488.543 6.318 0 40 JKAB COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1Cl 10331514 AJEPQWJOTOILCU-INIZCTEOSA-N 491.034 5.293 0 40 JKAB O=C(NC[C@@H](c1ccco1)N1CCCCCC1)c1cc(-c2ccc(Br)cc2)on1 11905246 OBVJIXFYAVULFJ-IBGZPJMESA-N 458.356 5.044 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1 11990374 KPEXCNNAMOGCNT-QPPBQGQZSA-N 466.324 5.351 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)NCCC2=CCCCC2)cc1 12252480 QBWMHUNAZRYQCZ-UHFFFAOYSA-N 495.670 5.317 0 40 JKAB O=C(c1nn(Cc2ccccc2Cl)c(=O)c2ccccc12)N1CCC(c2ccccc2)CC1 12376181 UVOMWLUTIGUMBZ-UHFFFAOYSA-N 457.961 5.118 0 40 JKAB COc1ccc([C@H](NC(=O)COc2ccc(-c3ccccc3)cc2Cl)c2nccn2C)cc1 12550730 QFQCSCYIWQHEIH-VWLOTQADSA-N 461.949 5.034 0 40 JKAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2F)CCCC4)C1 12565844 XHAZESPKIZJORZ-HZPDHXFCSA-N 485.650 5.062 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 12620567 YAHVHHNWLVMCPA-UHFFFAOYSA-N 450.054 6.085 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)c(C)c3Cl)nc3ccccc3c2=O)cc1 12624364 PTBQXLXXVQVZPB-UHFFFAOYSA-N 485.396 5.435 0 40 JKAB CCOC(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)n2CC 12657969 TZMJBVQGTSOADC-GFCCVEGCSA-N 499.942 6.024 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc(O)cc3O)n2Cc2ccco2)cc1 12694985 HTVLSTXAIFGYQR-UHFFFAOYSA-N 463.559 5.270 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)Nc3ccccc3OC)cc2c1 12707515 YKJMVDPOKWNDBC-UHFFFAOYSA-N 471.557 5.131 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12710924 XTCVPGVVFBJEOS-UHFFFAOYSA-N 475.932 5.187 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)CN(CCc4ccccc4F)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12873833 PPQQIVBPAXFUGC-DLLPINGYSA-N 495.598 5.144 0 40 JKAB biogenic O=C(COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)NCCc1ccccc1 13059165 PQSSVXBPEOFIKN-UHFFFAOYSA-N 462.596 5.104 0 40 JKAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1 13098399 PQKVHPZYJDOANO-GORDUTHDSA-N 466.795 5.245 0 40 JKAB COCCn1c(SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1cccc(C)c1 13114946 SPNRYKXALBUPSO-OAHLLOKOSA-N 479.433 5.176 0 40 JKAB Cc1c(Cl)c(=O)oc2cc(Oc3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)ccc12 13149620 UGZSFHQBQXSQRJ-UHFFFAOYSA-N 498.004 5.263 0 40 JKAB Cc1ccc(C(=O)[C@H]2CN(C)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)c2ccc(C)cc2)cc1 13399255 INDKDCSHSMWSOF-CAOCKLPOSA-N 466.408 6.595 0 40 JKAB CCOc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)ccc1O 13592717 LIEPOPJIKJBLKK-TWRBBEJXSA-N 474.601 5.251 0 40 JKAB biogenic,in-vitro COc1cc(-c2noc(-c3ccccc3C(=O)Nc3cccc(C)c3C)n2)cc(OC)c1OC 13810891 NLXRKOZVOYGBOQ-UHFFFAOYSA-N 459.502 5.299 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 13813600 OVTBOJWYAVKUOS-XMMPIXPASA-N 482.561 6.250 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1[C@@H](C)Oc1ccccc1 13849890 HCARWADTBYTFSW-QGZVFWFLSA-N 479.631 5.601 0 40 JKAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 13879575 VRKGLJVILSPYHN-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB COc1cc(SC)ccc1C(=O)N(C(=O)c1ccc(SC)cc1OC)c1cc(C)ccn1 13944193 KDKAIONZYPXCDD-UHFFFAOYSA-N 468.600 5.338 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](NC(=O)C13CC4CC(CC(C4)C1)C3)C(C)C)oc1ccccc12 14017571 RASVCLOFBCHINX-AFOJSOAFSA-N 474.601 5.890 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 14273078 COWYKKWLUFZJCP-WUXMJOGZSA-N 451.309 6.644 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc2ccccc2c1 14279449 ZKHRJNUPNRITEI-UHFFFAOYSA-N 476.001 5.769 0 40 JKAB COc1ccc(Br)c(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c1 14792597 WYFAIDCSJJSWRD-OAHLLOKOSA-N 453.336 5.201 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 15223921 GOUUMBDMCAIONQ-QYRZKEDASA-N 496.006 6.446 0 40 JKAB Cc1occc1-c1nnc(SCCCC(=O)c2ccc(Br)cc2)n1Cc1ccccc1 15566153 KBUYYNUVDPEZHB-UHFFFAOYSA-N 496.430 6.413 0 40 JKAB COc1ccc(C(=O)c2oc3cc(NC(=O)c4ccc(Br)cc4)ccc3c2C)cc1OC 15729426 FSXQYMUFGUZWTK-UHFFFAOYSA-N 494.341 6.004 0 40 JKAB biogenic C[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccc(Cl)cc4Cl)cc2)N3)C1 15947717 YEUQGHGDJWOYCD-GTJPDFRWSA-N 487.408 6.828 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12 16042361 QPKUWIOBTNWIKZ-AVRWGWEMSA-N 493.600 5.845 0 40 JKAB biogenic O=C(CSc1nc2c(c(-c3ccc(Cl)cc3)n1)CCCC2)Nc1ccc(Cl)cc1Cl 16429373 NYQRECJCIXYYIC-UHFFFAOYSA-N 478.832 6.713 0 40 JKAB CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3Cl)cc2Br)N(C)C1=S 16681431 VNDRMBBIPVJKOU-MFOYZWKCSA-N 495.826 5.110 0 40 JKAB O=C(/C=C\c1ccccc1)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 16790901 ZLZQTGPGCUPNJE-ODLZTCLXSA-N 478.832 5.652 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3ccc(Cl)cc3)no2)n1-c1ccccc1 16842940 FWYKUPBXZNKNTI-UHFFFAOYSA-N 452.948 5.443 0 40 JKAB Cc1cc(C)cc(-n2c(SCc3cccc(C(F)(F)F)c3)nc3c([nH]c4ccccc43)c2=O)c1 17011014 ROSQPXUNYVCXHW-UHFFFAOYSA-N 479.527 6.795 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc(Cl)c(Cl)c4)o2)N3)C1 17085938 QDLVOGMKUBZGPJ-LRTDBIEQSA-N 475.441 7.320 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4nc5ccccc5s4)cs3)cc2)CC1 17246061 HJQHKVIAITXHIX-UHFFFAOYSA-N 498.655 5.093 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OCC(=O)c4ccc(OC(=O)c5ccccc5)cc4)cc3)C(=O)[C@@H]2C1 17988554 RJFYFHWNZOQVOT-JSRBVGTNSA-N 497.547 5.093 0 40 JKAB Cc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 20045183 FLPQEJUQPWNAQB-UHFFFAOYSA-N 456.995 5.338 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccc2Cl)cc1 20107052 KIHMDCJPZMEVLE-QFIPXVFZSA-N 454.979 5.257 0 40 JKAB CCN(c1ccc(C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1)S(C)(=O)=O 20110520 WZLGVORYWICYQU-UHFFFAOYSA-N 478.614 5.253 0 40 JKAB COc1cccc2cc(S(=O)(=O)c3ccccc3)/c(=N/c3ccc(Br)cc3)oc12 20285545 OGKZSKLBDGRIRR-GYHWCHFESA-N 470.344 5.269 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)cc3)nc2c1 20353298 WWSRAJNEJFFQSO-SFHVURJKSA-N 487.625 6.922 0 40 JKAB COc1ccc([C@@H]2CSCCN2C(=O)Cc2c(C)c3cc4c(C)coc4cc3oc2=O)cc1 20728227 AELATRIOXSYXLB-QFIPXVFZSA-N 463.555 5.024 0 40 JKAB CCOc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(Cl)cc1 22073862 SOCGXEMHMOWTLQ-UHFFFAOYSA-N 460.445 7.030 0 40 JKAB Cc1cccc(-c2noc(CN(CC(C)C)C(=O)c3cccc(OCc4ccccc4Cl)c3)n2)c1 22255392 RGNCWNPGBFKMDS-UHFFFAOYSA-N 490.003 6.576 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 22523851 MZQMDWDPWAHFPY-IBGZPJMESA-N 487.021 5.120 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 22572869 NZWSPXXKKQYLQE-UHFFFAOYSA-N 463.773 7.184 0 40 JKAB C[C@H](NC(=S)Nc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182391 LJUKHFNMUDXQPA-FDDCHVKYSA-N 454.640 5.126 0 40 JKAB CCc1sc(-c2nnc(CSc3nnc(-c4ccco4)n3Cc3ccccc3)o2)cc1C 23989470 PSXPOODOVNBKFE-UHFFFAOYSA-N 463.588 5.861 0 40 JKAB CCCNC(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccc(Cl)cc4)nn13)CCCC2 27526403 KTLDUZLZCPWCCT-UHFFFAOYSA-N 497.426 6.165 0 40 JKAB COc1ccc(Cl)cc1Nc1nnc(SCc2ccc(Cl)cc2)n(-n2cccc2)c1=O 28534722 IGQUJYVSMGQCOD-UHFFFAOYSA-N 474.373 5.103 0 40 JKAB Cn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(Cl)c2Cl)c1=O 28536583 KIASQUWZBFPUHQ-UHFFFAOYSA-N 472.195 5.281 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccccc1 30853257 SLHGZUVHGWIZJL-OAQYLSRUSA-N 491.440 5.841 0 40 JKAB Cc1ccc(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1 32117143 SDNSEXGGVDSGTQ-UHFFFAOYSA-N 450.629 5.596 0 40 JKAB CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCc4cccc(Cl)c4)nc32)cc1 32948215 FPPSEVUOURZWGN-UHFFFAOYSA-N 462.021 5.849 0 40 JKAB O=C1S/C(=C\c2ccccc2I)C(=O)N1Cc1ccc(Cl)cc1 33731471 YMEDDXQERZNXGP-DHDCSXOGSA-N 455.704 5.181 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(F)(F)F)cc3)c(C)c2)cc1 34735706 MPFBOCBYPHEKII-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB CCc1ccc(NC(=O)CSC2=NC3(CCN(CC)CC3)N=C2c2ccc(C(C)(C)C)cc2)cc1 35397165 MYTJKVJTZRTQLK-UHFFFAOYSA-N 490.717 5.932 0 40 JKAB O=C(Nc1sc(NC(=O)c2cc(-c3cccs3)on2)nc1-c1ccccc1)c1ccccc1 35671716 SIHYHCUAYPIYIK-UHFFFAOYSA-N 472.551 6.031 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(Cl)cc2)cc1Br 38615705 OUUXVLHVASSMQM-UHFFFAOYSA-N 484.733 6.341 0 40 JKAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)c1 38754860 YKWVCJHRBBNRJA-LJQANCHMSA-N 487.021 5.780 0 40 JKAB Cc1nc(-c2cccc(NC(=O)[C@H]3CCCN3C(=O)c3cc(Cl)cc(Cl)c3)c2)[nH]c1C 48361997 QHPIZQJPYUUCJZ-HXUWFJFHSA-N 457.361 5.244 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 51357556 OHUBQTOCHNRNJJ-UHFFFAOYSA-N 467.953 5.277 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)cc3n2)cc1Cl 57316046 MCKYCHYMMNQWDF-UHFFFAOYSA-N 493.007 6.176 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)c(C)c2)c(C)c1 57426345 KWPHBQARKFOSOK-UHFFFAOYSA-N 463.628 5.471 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccccc2c1=O 57472449 LQTOBFOMYLIIDS-UHFFFAOYSA-N 455.889 5.210 0 40 JKAB CC(C)c1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)c1 57488128 JQTHSLCFWRCDJT-UHFFFAOYSA-N 470.019 5.955 0 40 JKAB O=C1OC(c2cc(-c3ccc(Cl)cc3)nc3ccccc23)=N/C1=C/c1cnc(N2CCCC2)nc1 62613687 HHMSBQOZIIFBPL-ZMOGYAJESA-N 481.943 5.290 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 67216450 NLFMABCVJUYJOE-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)cc1 67689772 OSCAUEGYEPNVHG-UHFFFAOYSA-N 481.618 5.719 0 40 JKAB Cc1ncc(CN2CCN(c3ccccc3)CC2)c2cc(C(=O)c3ccc(Br)cc3)oc12 95478877 ZYNDOVJQDPPAGU-UHFFFAOYSA-N 490.401 5.452 0 40 JKAB CC(C)(SCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 98043869 YVXKVWYRXVISMT-XMMPIXPASA-N 461.583 5.690 0 40 JKAB O=C(Nc1cc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1Cl)c1ccc(Cl)cc1Cl 100567712 JCXZANCCRZMGSI-ZIAGYGMSSA-N 451.737 5.579 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13c4c(OC)ccc(OC)c4[C@H](C[C@@H]12)[C@@H](C(C)C)[C@H]3O 100748306 DLBTTXKMLBYQCR-LXENXCRHSA-N 470.650 5.471 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccco4)C3=C(O)C2)cc1OC 100750382 RYOHQUMVBIBPHS-DNOBIOAJSA-N 458.514 5.867 0 40 JKAB biogenic Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1Cl 100845489 UEOMMGWREDPZEA-BDTNDASRSA-N 497.776 5.462 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn(Cc4ccccc4)c(=N)c32)cc1OC 101104586 FOABPECRRUEODN-AREMUKBSSA-N 475.548 5.867 0 40 JKAB CCOc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 101190901 FPSDNMWJSNNGOE-ZLNRFVROSA-N 483.351 5.443 0 40 JKAB CSc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc1 104164946 GGKFSTMHFSOVNW-QTGCHDBNSA-N 492.038 5.360 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(-c4ccc(C)c(C)c4)o3)n2)cc1 108188584 XOOFPTDCUWJTJY-UHFFFAOYSA-N 463.584 5.822 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C5C(=O)NC(=O)NC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118928968 OAAAZVHOXPGMEK-CHFPQXGYSA-N 496.736 6.626 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2c(F)cccc2Cl)C1=O 205666825 UYTREHLRKUDOTR-WSDLNYQXSA-N 455.938 6.656 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CSCc3ccc(Br)cc3)c2)cc1 216317143 YGGTZFWTMXZOOQ-UHFFFAOYSA-N 496.470 6.850 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3-c3cccc(Br)c3)N21 222707211 YHYCIEJFNGMAJJ-ZLGUVYLKSA-N 453.409 5.614 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 222819936 FULYURLWWZQJBA-QGZVFWFLSA-N 481.489 6.198 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222936577 NHYBTSHAEABUAP-QGZVFWFLSA-N 463.449 5.820 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222947438 CTYWWYWHCSIWAY-INIZCTEOSA-N 497.488 5.567 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223085203 YILFBSYFKVUBLP-QFIPXVFZSA-N 485.628 5.222 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1C1CCCCC1 223088994 CWYDTTFKUUSLMT-GOTSBHOMSA-N 471.457 6.484 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 223308036 PTGYWDVIJYOTRP-RUZDIDTESA-N 499.051 5.489 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 223319516 NYJHDXVBHJYIPC-UFHPHHKVSA-N 488.697 6.032 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 223358779 WZRUTAGRCMHKFB-SVEHJYQDSA-N 470.657 5.709 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1C 223405466 YIUQSDLBQPPEHS-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2ccc(F)cc2)cc1 223410941 KAGYNSCHXHOSDE-NRFANRHFSA-N 468.594 5.132 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223411748 QYDJXHXPPPGAJE-SXOMAYOGSA-N 483.641 5.125 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C(=O)NCc2cccnc2)c2ccccc2)cc1 223565021 IFEILZDOYNGACW-SSEXGKCCSA-N 493.607 5.109 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cc(C)cc(C)c1 223631610 SMBRALKUQAUHKB-DEOSSOPVSA-N 470.679 5.267 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1 223758818 VMDCLMNTCVRMDJ-AMGIVPHBSA-N 476.592 5.068 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 223763595 XULHVVBBLRDRRR-AJTFRIOCSA-N 460.593 5.231 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223936210 QOTKHABLRIZHRP-MRXNPFEDSA-N 491.415 5.131 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 223979521 XKDQBLNXHJKXQO-KRWDZBQOSA-N 479.473 5.952 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 224011382 CXMPYQFIXVRPJR-HHHXNRCGSA-N 472.629 5.157 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1 224228011 BZRLNOHSWKETOM-HSZRJFAPSA-N 487.438 5.003 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 224288650 ZZWDTOWRQRRRCK-VWLOTQADSA-N 464.606 5.084 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 224346087 UBFKOMWJLWCFKA-SXOMAYOGSA-N 452.627 6.229 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 224396473 PQLFFPROPDLIJH-HXUWFJFHSA-N 453.435 5.419 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1COc1cccc(C)c1 224462033 XVCKCHUNVHGQTE-UHFFFAOYSA-N 479.529 5.029 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1c1ccc(Br)cc1 224514122 AOIIUKZTTMRZHG-YADHBBJMSA-N 467.436 5.938 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 224527197 LJCPSEDKPOUSEV-QFIPXVFZSA-N 465.396 5.541 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 224559710 TYHKCLMSJPOFMA-DNQXCXABSA-N 478.980 5.851 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 224644039 VQDQGXGROHZYRO-QGZVFWFLSA-N 479.473 5.703 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 224668552 PCVADBJSSDRKJB-QHCPKHFHSA-N 477.070 5.161 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)c1 224727245 WOMNEYANSKJWDW-LJQANCHMSA-N 471.439 5.085 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224771875 QUUKYRRJHLESNS-JOCHJYFZSA-N 499.479 5.945 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cn2)cc1Cl 224951061 KRHLVCIKOPUFIP-RPWUZVMVSA-N 476.005 5.415 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccc(OC)c(C)c1 224953597 QAKGPBXFKRAJNI-QHCPKHFHSA-N 480.630 5.611 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225141871 FHGWNBRZTKYBOV-FQEVSTJZSA-N 487.040 5.374 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1C 225155575 RHXLNLWRRIYSFZ-UIOOFZCWSA-N 475.662 5.915 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225279277 MQYNOCQPHZLMPV-OAQYLSRUSA-N 485.452 5.699 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 225324400 JRKVJZDMXAYPMC-XMMPIXPASA-N 457.014 5.147 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225336366 JFYYEJUCPZLACU-HKUYNNGSSA-N 479.448 5.629 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225361977 GFIQCDUVEQOYEW-FQEVSTJZSA-N 490.258 6.176 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(CC)cc1 225365826 NLTYIKPFMRYDFG-SSEXGKCCSA-N 484.684 6.046 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1c1ccc(OC2CCCC2)cc1 225382193 IOGIDWFPIAEZDY-SXOMAYOGSA-N 472.658 6.497 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 225490486 PYQRWQWUNDAOSN-HHHXNRCGSA-N 492.660 5.864 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225569565 SBWIRIRCXWRCCZ-OAQYLSRUSA-N 463.021 5.804 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225590546 DLRBSUWTQNWXPB-WJOKGBTCSA-N 490.647 5.903 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C2CCCCC2)c1)Nc1ccc(F)cc1 225602514 OAEIBJLDLXFYHA-CLJLJLNGSA-N 491.636 5.529 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225613012 ZUCLOGHBQHERAQ-ZDUSSCGKSA-N 476.231 5.785 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC)cc1 225637659 OFVNZCIAUXDKNN-SANMLTNESA-N 463.021 5.221 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225650448 UNXJYGFSCXIROD-CYBMUJFWSA-N 476.231 5.785 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CCCCC2)ccc1O[C@@H](C)CC 225765549 ZIKNWWAGTANDTJ-SFHVURJKSA-N 457.998 6.535 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@H](C)C2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922514 MZRCOQOQKQWPOH-HOTGVXAUSA-N 470.042 5.667 0 40 JKAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4[nH]nc5c4CCCCC5)CC3)CO[C@H]21 257207958 BKBQXMZPMLGUGR-SQJMNOBHSA-N 493.648 5.249 0 40 JKAB Cc1cc(C)n(-c2cccc(C(=O)N3CCC[C@H](c4nccnc4Oc4cccc(F)c4)C3)c2)n1 257209199 BPJAKPGSBOFWQL-NRFANRHFSA-N 471.536 5.230 0 40 JKAB O=C(c1cccnc1-c1cncs1)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257279076 OEYBSDMMZZWKQD-QGZVFWFLSA-N 464.978 5.457 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2[C@H](O)C[C@]2(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]32)C1 257349799 RGHBPBUUPRYQJV-UGWVXQDLSA-N 460.743 7.256 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)cc1 260851021 BLOSCRHYUNCQIT-SDUSCBPUSA-N 462.619 5.026 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2cc(C)ccc2C)cc1 260951451 YEHPVXCCQYMZEA-JOCHJYFZSA-N 476.642 5.173 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1 408582952 GLQYDKIBIAUWDS-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408617513 DAYDJDBQEQWWEL-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C2)cc1Cl 408621504 LKQPBCACSUQXKE-ZDUSSCGKSA-N 491.824 5.085 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccc(OC)cc3)cc2)ccc1OCc1ccccc1 408625559 XKUJDKIYAGHFDL-UHFFFAOYSA-N 469.537 6.718 0 40 JKAB CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408648986 YZDBNPVPXVFJLM-JOCHJYFZSA-N 466.537 6.022 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408649293 DDHVTCSHHYPUKL-CSKPTYFESA-N 454.740 5.438 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(F)cc2)cc1 408697242 HZEUGXIAFQIPJL-UHFFFAOYSA-N 452.489 5.878 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Cl)c2Cl)CC1 408700971 PKCVYJUFXJONGH-UHFFFAOYSA-N 485.433 5.165 0 40 JKAB COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 408719599 YUHLFKKRSDOFBH-RCYOKLDESA-N 463.533 5.021 0 40 JKAB Cc1ccc(C)c(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 408732460 RTRMZGAVHFGPRX-NPHRAETBSA-N 499.566 5.978 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)S2)cc1 408774424 WRWGERZHZUVLIM-MFCBUNOESA-N 457.574 5.991 0 40 JKAB CCOc1cc(Br)c(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408782509 HQTSLDHCICUAQI-ZRELAVNMSA-N 477.424 5.409 0 40 JKAB COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1ccc(Br)cc1Br 408785778 ZDSNKRGLOPZZKV-FRKPEAEDSA-N 499.180 5.123 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccc(-c3ccccc3)cc2)s1)c1ccc(Cl)cc1 408824746 HNQWDYDMZPOTQP-UHFFFAOYSA-N 466.993 8.050 0 40 JKAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1cc(Br)ccc1OC(=O)c1ccccc1 408838819 IWBVIXGCSQGTSM-CPNJWEJPSA-N 482.717 5.666 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)c1 408906271 FAODYKURJHLEDU-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1Cl 409006161 XYIGIGVIKHARSJ-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 409011378 HNSLOLGLTSEJCZ-QLPFJNHISA-N 482.989 5.639 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C1=O 409011811 HVAZIYUVLBXHGC-MDBUFAAASA-N 464.356 6.002 0 40 JKAB O=C(CSCc1cccc(Br)c1)NCCSCc1c(F)cccc1Cl 409026132 HDVPONGYVXRQFP-UHFFFAOYSA-N 462.837 5.524 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 409027747 QGUWUFLSEKBBHX-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)cc2Cl)cc1 409101572 YKBAAUMWIAXWAY-UHFFFAOYSA-N 483.424 6.204 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 409105699 NYMMQDATGXNLDP-HOTGVXAUSA-N 475.445 6.123 0 40 JKAB CCCOc1c(Br)cc(Br)cc1CNc1ccc(Oc2ccccc2)cc1 409109712 JRDNPHIWHGHBML-UHFFFAOYSA-N 491.223 7.405 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)cc1 409113072 GJZAXIAAARNWEY-UHFFFAOYSA-N 460.343 6.187 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Cl)c1O[C@@H](C)CC 409128625 FWPSICQEEHWVES-JMMZKRSASA-N 474.022 6.585 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccc(C)cc1 409139292 ABDXZJYWFHVNKZ-BUVRLJJBSA-N 451.588 6.199 0 40 JKAB Clc1ccc(NCc2ccc(OCc3cccc4ccccc34)c(Br)c2)cc1 409181327 BGNUHNIPRBTLSI-UHFFFAOYSA-N 452.779 7.447 0 40 JKAB COc1ccccc1N(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccc(C)cc1 409265669 NNTUFRMPYXKSAW-UHFFFAOYSA-N 466.603 5.269 0 40 JKAB Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 409367401 WWZDMKCEMOQHDY-UHFFFAOYSA-N 464.631 5.101 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2C)cc1 409380256 AMQWGRTYKHFCRH-UHFFFAOYSA-N 484.621 5.947 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2Cl)cc1 409409297 GYOQZSFWNPAHFF-UHFFFAOYSA-N 495.453 5.625 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1 409412020 PXSLZIDJMXYFSS-UHFFFAOYSA-N 471.369 5.678 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)sc2C)cc1 643551676 DZWQYEJMGVFXOD-UHFFFAOYSA-N 498.526 7.253 0 40 JKAB CCC(CC)NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC(C)C)CCOCCO2 643579649 GNQJJOMAYQNKAO-UHFFFAOYSA-N 452.639 5.063 0 40 JKAB Cc1c(C(=O)N2CCC[C@@H](Cc3ccc4n[nH]cc4c3)C2)cccc1-c1ccc(OC(F)(F)F)cc1 643586845 FUFGZRFILGAIRE-FQEVSTJZSA-N 493.529 6.532 0 40 JKAB CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2)C[C@H]1Cc1cccc(F)c1 2037804781 YBHXRYHKDSKAFW-RUZDIDTESA-N 462.609 5.110 0 40 JKAB CN(CCCC(=O)N1CCCC[C@H]1c1nc(=N)[nH]cc1-c1cccc(C(F)(F)F)c1)c1ccccc1 2037834708 FRAHCAFVYRRDOF-QHCPKHFHSA-N 497.565 5.545 0 40 JKAB COc1cccc(CC[C@@H]2O[C@@H]3c4cc(F)cc(Br)c4OC(C)(C)[C@H]3C[C@H]2C(=O)O)c1 2037872781 PWRDMXXKPZGTQG-GKBFQHABSA-N 493.369 5.548 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3C)[C@H]2c2ccccc2OC)cc1 720734 OBGZGQXZAIQABT-RPWUZVMVSA-N 465.933 5.369 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)Nc3ccc(C)cc3)cc2c1 884324 PQALLVSGRXSFHC-UHFFFAOYSA-N 487.625 5.643 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cccc3c(S(=O)(=O)Nc4ccc(C)cc4)cccc23)cc1 952186 CHCNMALYVDFETC-UHFFFAOYSA-N 466.584 5.058 0 40 JKAB O=S(=O)(c1ccc2ccccc2c1)N(c1cccc(F)c1)S(=O)(=O)c1ccc2ccccc2c1 1105372 DTIYFJYLRTVUMT-UHFFFAOYSA-N 491.565 5.716 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 1341643 OJMIYWKTSIISKQ-DEOSSOPVSA-N 450.510 5.264 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccco2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)cc1 1353932 HTOYCPHMRONJBN-AREMUKBSSA-N 492.572 5.118 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccccc2Sc2ncnc3sc4c(c23)CCCC4)cc1 1796070 KXVROFMBVCAWRO-UHFFFAOYSA-N 461.612 6.047 0 40 JKAB c1ccc(C2(c3ccccc3)Oc3cc4c(cc3O2)OC(c2ccccc2)(c2ccccc2)O4)cc1 2049239 JOMPQUDMKIXHND-UHFFFAOYSA-N 470.524 7.032 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C(Oc1ccccc1)Oc1ccccc1 2063373 GCHGXFSDPRGVOD-UHFFFAOYSA-N 452.535 6.386 0 40 JKAB Fc1cccc(Cl)c1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1 2087105 UQIQHNMELDYPAI-NRFANRHFSA-N 485.371 6.780 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 2228505 XUBBWZUGTGYVPM-SWLSCSKDSA-N 461.296 6.164 0 40 JKAB CCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(=O)c4ccc(-c5ccccc5)cc4)ccc32)cc1 2280035 RLXVYKGQOYLOGH-UHFFFAOYSA-N 489.571 7.426 0 40 JKAB biogenic CCN(CC)C(=O)CSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCCC1)Cc1ccccc1-2 2348910 RBVBWEXCTGLICM-UHFFFAOYSA-N 491.657 5.270 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1c1ccc(Cl)cn1 2404582 UOKQWHSLPBXAEO-LJQANCHMSA-N 467.706 5.354 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12 2432713 KEULLMSRTGQWQM-KRWDZBQOSA-N 455.587 5.028 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCCCC4)c(Cl)c3N2)cc1OC 2475892 SYGTWAUQXVWOFG-PBHICJAKSA-N 486.922 5.230 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)c1C 2623199 KIGKMZIDDAGIBM-IBGZPJMESA-N 475.614 5.295 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)nnc2-c2ccccc2OC)cc1 2628164 YIOPYEMLDPKTFA-UHFFFAOYSA-N 490.585 5.074 0 40 JKAB CCCCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(OC)cc1 2651127 JMWUJLBLIFKIKX-UHFFFAOYSA-N 452.624 5.249 0 40 JKAB CCOc1ccc(S(=O)(=O)c2cn(Cc3cc(C)ccc3C)c3ccc(F)cc3c2=O)cc1 2692584 KXRKFDHEMYOMNY-UHFFFAOYSA-N 465.546 5.037 0 40 JKAB CCN(CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1ccc(Cl)cc1 2890380 HUMYQGFWOOGUJS-HXUWFJFHSA-N 489.797 5.096 0 40 JKAB CCOc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)cc1 3012023 UPKIYNZMASEJBB-HKUYNNGSSA-N 464.875 5.848 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4C)cc3N2)cc1OC 3012122 CGZXTVCCGLEOOU-OXQOHEQNSA-N 494.901 5.775 0 40 JKAB CN(C)c1sc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1ccc(Oc2ccccc2)cc1 3029380 OMXXJYBITFREKN-UHFFFAOYSA-N 468.405 7.811 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2CCc3ccccc3C2)sc2c1CCCC2 3193248 IIPTVQFHOPBFSV-UHFFFAOYSA-N 484.625 6.053 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C2C(Cl)=CC(Cl)=CN2[C@H]3c2cccc(Cl)c2Cl)cc1 3290006 CPXZUUSAYWXWCX-NRFANRHFSA-N 490.221 7.447 0 40 JKAB O=C(COC(=O)c1cc(Br)c(Br)s1)c1ccc(C2CCCCC2)cc1 3302618 ASQIEXQGDKHPCM-UHFFFAOYSA-N 486.225 6.361 0 40 JKAB COc1cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)ccc1OCc1ccc(Cl)cc1Cl 3372410 WYMBWAMTNWSYRE-AWQFTUOYSA-N 472.299 6.065 0 40 JKAB CCN(CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 6193289 JHMGNNGPZHRVNE-UHFFFAOYSA-N 471.070 5.339 0 40 JKAB Cc1cc(OCc2nnc(SCC(=O)OC3CCCCC3)n2-c2ccccc2)ccc1Cl 6194218 DSLFBGPTOPTXPH-UHFFFAOYSA-N 472.010 5.776 0 40 JKAB C[C@]12CC[C@H]3c4ccc(OCc5c(F)c(F)c(F)c(F)c5F)cc4CC[C@@H]3[C@@H]1CCC2=O 8762798 YICMAVKYWQMGFT-ZRBUYMNASA-N 450.447 6.386 0 40 JKAB C[C@]12C(=O)N(CCc3ccccc3)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 8789091 OOZJJFXGPWCNEH-IADCTJSHSA-N 483.999 5.096 0 40 JKAB biogenic O=C(COc1ccc(Cl)cc1Cl)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl 8899156 NJPJSVKCGWQLLF-UHFFFAOYSA-N 482.150 7.126 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)cc1OCC 8959965 KMISCPIDVSTXMD-UHFFFAOYSA-N 468.594 5.534 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCCC4)cc3)nnc2-c2ccncc2)cc1C 9209307 VVIHERHQBOWRGF-UHFFFAOYSA-N 484.629 5.277 0 40 JKAB Cc1ccc(-c2nnc(SCc3cccc(Br)c3)n2-c2ccc(C)cc2)cc1 9307711 NXZNPIRKJUAOES-UHFFFAOYSA-N 450.405 6.606 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 9309056 GVQCRIFOQHKRRU-UHFFFAOYSA-N 497.451 7.095 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3n2C2CCCCC2)c(C)n1[C@H]1CCS(=O)(=O)C1 9337964 KMBMEEPBLBAYCE-FQEVSTJZSA-N 485.675 5.294 0 40 JKAB CN(C)c1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(N(C)C)cc4)cc3)cc2)cc1 9363728 UHGCFBRSOCXVNM-UHFFFAOYSA-N 492.623 5.914 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3cc(Br)ccc3Cl)s2)c1 9368267 SICXHWSMGDACLK-UHFFFAOYSA-N 497.827 5.246 0 40 JKAB CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(NC(=O)CC(C)(C)C)scc12 9381618 JWMQUPSYDLRLJP-UHFFFAOYSA-N 481.496 5.017 0 40 JKAB CCCCOc1cccc(C(=O)Nc2nc(-c3ccc(I)cc3)cs2)c1 9434118 AOCOZWYZNKOTLY-UHFFFAOYSA-N 478.355 5.846 0 40 JKAB O=C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)[C@@H]1CCCN1C(=O)OCc1ccccc1 9451125 XYBFOCRKCDBDQM-NRFANRHFSA-N 481.932 5.032 0 40 JKAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 9463256 VDZBCWZFLIGBEW-IBGZPJMESA-N 477.611 5.117 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)c1C 9466117 ZLBOGUJFTCODCR-AWEZNQCLSA-N 455.605 5.004 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccc(F)cc5c(=O)c4[C@@H]3c3cccc(O)c3)sc2c1 9488269 WVBYKIYVBPPOFD-QHCPKHFHSA-N 486.524 6.121 0 40 JKAB COc1ccc(NC(=O)[C@@H](Sc2nc(-c3ccccc3)n[nH]2)c2ccccc2)cc1Cl 9495296 DRQMFRLKNKNPFP-FQEVSTJZSA-N 450.951 5.606 0 40 JKAB C[C@H]1CC[C@@H]2[C@H](CC[C@H](C)N2C(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)C1 9556697 BDLZVHHBUDLPDL-RBPRZQKGSA-N 489.607 6.169 0 40 JKAB Cc1nc(Cc2nnc(S[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3)o2)cs1 9602472 INGNFLMGKQTZPF-IBGZPJMESA-N 491.425 6.204 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccncc2)cc1 9632583 KAOHOKPINWSINE-UHFFFAOYSA-N 465.582 5.776 0 40 JKAB COc1ccccc1-c1cc(=O)c2cc(NC(=O)c3ccccc3Br)ccc2o1 9660259 WAQGTCUKBGSWHZ-UHFFFAOYSA-N 450.288 5.483 0 40 JKAB biogenic Cc1ccc(-c2nc(-c3ccc(Br)cc3)[nH]c2SCC(=O)NC[C@@H]2CCCO2)cc1 9674094 IFIASGPPZQFRBI-IBGZPJMESA-N 486.435 5.202 0 40 JKAB C[C@@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1nnc(-c2cccs2)o1 9729202 YYHHPFBWSDYEKG-HZPDHXFCSA-N 484.626 5.918 0 40 JKAB CCc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccccc12 9970202 YTHPPKMYHHCWMS-UHFFFAOYSA-N 463.950 5.070 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)c1cccc(NS(=O)(=O)c2ccccc2)c1 10370320 WQHZJHFZHIMYKM-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(CC)CC)c1 11614732 QEBYDDLLANLDAE-RUZDIDTESA-N 462.590 5.167 0 40 JKAB Clc1ccc(/C=C/c2nn3c(-c4ccccc4Br)nnc3s2)cc1Cl 12274161 XAGVBBUEVBQBQL-SOFGYWHQSA-N 452.164 6.093 0 40 JKAB C[C@H]1C/C(=C/c2ccc(Cl)cc2)C2=NN(C(=O)C(F)(F)F)[C@H](c3ccc(Cl)cc3)[C@@H]2C1 12488214 ONVSAZJRVSLQAC-QWEINMCZSA-N 467.318 6.925 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2F)ccc1N1CCCCC1 12497118 ZQKDXYUORPJMHW-UHFFFAOYSA-N 498.580 5.269 0 40 JKAB CCN1CCN([P@](=Nc2ccc(F)cc2)(c2c(C)nn(-c3ccccc3)c2C)C(C)(C)C)CC1 12559144 XEIGHXUMSINSAT-UUWRZZSWSA-N 481.600 6.137 0 40 JKAB O=C(/C=C/c1cccs1)NC1CCC(CC2CCC(NC(=O)/C=C/c3cccs3)CC2)CC1 12561356 NZDMIWSOLFORMS-WXUKJITCSA-N 482.715 6.276 0 40 JKAB COc1ccc(-n2c(SC[C@@H](O)COc3cc(C)ccc3C)nnc2-c2ccccc2OC)cc1 12774681 LYRSIPVWZPMAHA-NRFANRHFSA-N 491.613 5.100 0 40 JKAB O=C(Cc1coc2cc3c(cc12)CCC3)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1 12825219 MMFSDVCMAAQPEC-UHFFFAOYSA-N 475.976 6.139 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccccc1Br)CC2 12987328 GGIIEMSBYDFNGQ-QHCPKHFHSA-N 487.419 5.114 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12993413 QVLUMIIZIWXJBP-MRXNPFEDSA-N 461.889 5.046 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(OC)c(OC)c2)cc1 13026824 YCAZNAWBMUYKRZ-AREMUKBSSA-N 476.573 5.306 0 40 JKAB COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccccc2Cl)cc1 13075901 KMUFBSLXJSQASM-UHFFFAOYSA-N 450.947 5.177 0 40 JKAB O=C(COc1ccc(F)cc1Cl)N(c1ccc(SC(F)F)cc1)c1nc2ccccc2s1 13095218 RFMKBRKRAZGVKI-UHFFFAOYSA-N 494.947 7.147 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1cc2ccccc2cc1C(=O)Nc1ccccc1OC 13095322 RHULCAQXZPBYSP-UHFFFAOYSA-N 482.580 6.243 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)c1c[nH]c2ccccc12 13098807 MZFNLGQWTIILCM-UHFFFAOYSA-N 463.921 5.635 0 40 JKAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)Oc3cccc(Cl)c3Cl)ccc2Cl)C1 13165141 VFMHYGVRQKSYJS-GFCCVEGCSA-N 462.782 5.287 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O 13495924 XKPOCFSNVNDKJF-HHHXNRCGSA-N 498.675 5.833 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499330 YRIXLPQYDQJXNS-VWLOTQADSA-N 474.609 5.140 0 40 JKAB Cc1cccc2cc(CN(Cc3cccs3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c12 13500473 AECHEYPPJNSQOV-VWLOTQADSA-N 490.677 5.789 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N(Cc1ccco1)c1nc(-c2ccc(F)cc2)cs1 13502019 VTJQHSBWGWPMSO-UHFFFAOYSA-N 492.963 6.537 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC34CC5CC(CC(C5)C3)C4)o2)c1 13527094 KFHDGPSFJNAGOY-UHFFFAOYSA-N 461.653 5.076 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c(C)c1 13671454 OUAPCVJEIVIURY-MHZLTWQESA-N 488.609 5.241 0 40 JKAB O=C(c1ccc(OCc2ccccc2Cl)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13687863 TXDFXNFMTIJNFN-UHFFFAOYSA-N 474.910 5.900 0 40 JKAB CN(C)CC1=C(c2ccccc2)N(Nc2ccccc2)C[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 13757289 COEQIRLCQCRSGI-FIRIVFDPSA-N 487.647 6.585 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(F)cc3)[nH]c3ccccc23)N1CCc1ccc(Cl)cc1 13844900 KCVOBDYBRPXALU-LJAQVGFWSA-N 480.970 7.415 0 40 JKAB CC(C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 13937376 JHCIPUFPJJDCNU-UHFFFAOYSA-N 494.469 6.727 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)cc2)cc1 14153462 SNLZXIXPYQCVBP-UHFFFAOYSA-N 488.634 6.340 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)ccc1Cl 14154017 UGWRXVSLLYVSPS-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)c1C 14154904 GENCAHTULLFPQX-UHFFFAOYSA-N 491.012 6.677 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 14275464 NKPIJBGAVVGQKA-UHFFFAOYSA-N 488.956 6.238 0 40 JKAB Cc1nc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)ccc1Br 14275586 FRTUVSIUISURRP-UHFFFAOYSA-N 495.196 5.302 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2)CC1 14276823 FYWJNBNLOLHMOD-UHFFFAOYSA-N 495.048 5.069 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1OCc1ccc(F)cc1 15001394 PLNBFYVKBFXTJH-UHFFFAOYSA-N 474.454 5.524 0 40 JKAB CC(C)(C)[C@@H]1CCc2nc3sc(C(=O)Nc4c(F)cc(F)cc4Br)c(N)c3cc2C1 15277067 INHXOIQVPGOCEP-LLVKDONJSA-N 494.405 6.323 0 40 JKAB COc1ccc(OC)c(NP(=O)(/C=C(\Cl)c2ccccc2)/C=C(\Cl)c2ccccc2)c1 15906641 IXWIDNDWJUBGLL-QLBLWQCWSA-N 474.324 7.869 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CC[C@@]5(O)CCCC[C@@H]5C4)c(C)c3cc2c1-c1ccccc1 15954583 KIBAFRAWLLRTNG-UVDDSOTQSA-N 499.607 5.909 0 40 JKAB biogenic CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 16020203 LKFIIXBFSIJOEG-JLCFBVMHSA-N 471.937 5.310 0 40 JKAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)cc12 16262994 UCPCUCSVUQJOPG-QFIPXVFZSA-N 493.995 5.500 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1nc2ccc(NC(C)=O)cc2s1 16321425 UKXVBWRCMOBBOU-UHFFFAOYSA-N 499.184 5.041 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNCc2cccnc2)c(Cl)c1 16429939 ANCXNFNHHJVPEX-UHFFFAOYSA-N 452.179 6.020 0 40 JKAB CCCCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 16638160 BQROJXNBGXQKLY-UHFFFAOYSA-N 489.281 7.404 0 40 JKAB Cc1cccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2cnn3-c2ccccc2)c1 17135422 BMSSEHOYWTWWLM-UHFFFAOYSA-N 461.573 5.194 0 40 JKAB CCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 17837428 MQUJYGBJYHJVTE-CBKSTNSXSA-N 459.384 5.325 0 40 JKAB CC1=C(C(=O)OC(C)(C)C)C(c2ccc(OCc3ccccc3)cc2)C(C(=O)OC(C)(C)C)=C(C)N1 19597056 MLBGKMBPZCTCIT-UHFFFAOYSA-N 491.628 6.184 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2cc(Cl)cc(Cl)c2)cc1 20236058 TZRDBUPKYSPKBC-QGZVFWFLSA-N 477.413 5.375 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 20244257 SNINVMDWVRJHDG-DEOSSOPVSA-N 471.409 6.062 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](CC)Oc3ccccc3Cl)cc2)cc1 20330647 CSDIMHCZZUPTSU-QFIPXVFZSA-N 488.993 5.336 0 40 JKAB CCOC(=O)c1c(NC(=O)CSCc2ccc(Cl)c(Cl)c2)sc2c1CCCC2 20493367 LXAMAZXVPODXLD-UHFFFAOYSA-N 458.432 5.982 0 40 JKAB O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCN(Cc2ccccc2)CC1 20522539 WWUQSQOKLQQXKV-UHFFFAOYSA-N 486.413 5.622 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(OC)cc2OC)cc1 20970210 DXXFLGRLYKVDBX-AREMUKBSSA-N 468.557 5.544 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1cccc(OC)c1OC 21005678 RYVVIZDXHWXTAP-RUZDIDTESA-N 485.540 5.051 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)c1 21123649 SXTGOHWBRHNSCZ-UHFFFAOYSA-N 486.056 5.484 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CCC2)Nc1cccnc1Cl 21577342 RXZXHJAJNSCVDK-JQIJEIRASA-N 489.984 6.017 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)cc1 22232181 VZEDXNFBOSYPTA-UHFFFAOYSA-N 497.375 5.116 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2ccc(Cl)cc2)cc1 22276121 AKEMXMPESSLJTI-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c1 22278743 BGQMKRWQQNTFLJ-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 22514007 HHULSJFMJPTJCN-UHFFFAOYSA-N 456.995 6.044 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)o2)cc1Cl 22535833 SSYSBLZRVNRBQF-FYWRMAATSA-N 453.929 7.104 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1C 22537622 ZOZUBXRKANWYJQ-NRFANRHFSA-N 456.652 5.033 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1C 22539814 QROKDNYJBUGFPQ-QGZVFWFLSA-N 483.461 5.197 0 40 JKAB CC1=CC(C)(C)N2C(=O)[C@]3(SCC(=O)N3c3ccc(Cl)c(Cl)c3)c3cc(C)cc1c32 22566601 NCIDQUQCTBOGKM-HSZRJFAPSA-N 459.398 5.777 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610732 OGOFGHBPKGYGEK-UHFFFAOYSA-N 485.005 5.313 0 40 JKAB O=C(NC1CCCCC1)c1cc(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 25186096 HJFQNHXMNLBAJF-UHFFFAOYSA-N 463.006 6.379 0 40 JKAB Cc1cccc(C2=N/C(=C/c3cc4cc(C)ccc4nc3Sc3ccc(Cl)cc3)C(=O)O2)c1 27573016 OUQVNIYLCQKNIL-BUVRLJJBSA-N 470.981 7.001 0 40 JKAB Cc1cc2oc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)c(C)c2cc1Cl 28291626 QGSMNEPWJZMQFU-HSZRJFAPSA-N 469.025 5.804 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)Cn3nc(C)c(Cl)c3C)cc12 28296717 JOLHPTZGCJWWDS-OAQYLSRUSA-N 496.007 5.331 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 30861595 AXASHHYPCCQXCI-QHCPKHFHSA-N 452.576 5.209 0 40 JKAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccccc1-c1ncc(-c2ccccc2)o1 31507829 DVNJIUONVVUAMO-UHFFFAOYSA-N 453.542 5.117 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2cc(C)ccc2C)cc1 32604831 KPVGYEIIVANZMJ-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB Cc1cc(NC(=O)CCc2nc(CSc3nc(-c4ccc(Cl)cc4)cs3)no2)no1 33270889 OXIZRGXZVLWNEC-UHFFFAOYSA-N 461.956 5.007 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1)c1cccs1 33579671 MFDPXYFFGCZQOX-UIWYYOOWSA-N 492.547 6.006 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCC 33658174 CPBYMZFTRGCPBF-UHFFFAOYSA-N 494.156 6.038 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 33665216 YDENCBJWXQQMNG-NRFANRHFSA-N 457.349 5.069 0 40 JKAB O=C(O)c1cc(Cl)cc2c1N[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1[C@@H]2[C@H]2CC[C@@H]1C2 33821670 RDFIXTNXKOUBJW-AAGDBJFFSA-N 489.843 7.372 0 40 JKAB Cc1ccc(C(=O)O)cc1NC1=NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S1 35042959 XTKSILDHBUTLOC-ODLFYWEKSA-N 483.343 5.798 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(C)C)cc3)cc2)c1 35107796 ILIZWMDUGQOAKP-UHFFFAOYSA-N 452.576 5.245 0 40 JKAB Cc1cc2nc(CSc3ccc(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3)cc(=O)n2o1 35429528 HEPHDEXDPMGNRZ-UHFFFAOYSA-N 477.586 5.203 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1Nc1cccc2c1OCCO2 39404208 SOMLSXDDHFJCIX-UHFFFAOYSA-N 468.918 5.343 0 40 JKAB CCCCCCOc1ccc([C@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)Nc3ncnn32)cc1 39427758 HXRHRNDGKOAZIW-VWLOTQADSA-N 491.592 5.182 0 40 JKAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 44781997 IHYDHEFOQFFCMB-UHFFFAOYSA-N 474.476 5.508 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)c(C)c1 44899690 LXCLPZLJUUCZHI-RBTNQOKQSA-N 458.627 5.611 0 40 JKAB CCOc1ccc(C2=C[C@H](c3cccc(OC)c3OC)n3c(nc4ccccc43)N2)cc1Cl 102799609 SXEOWOLTDCYYLO-JOCHJYFZSA-N 461.949 6.162 0 40 JKAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)cc1 112255647 KMRWOQIJCCGKRW-SRPPIYJJSA-N 473.572 5.930 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(S[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1 113564301 UBVPCGAPYKHGPL-HXUWFJFHSA-N 485.487 5.774 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118916572 WLNARFZDISHUGS-AMFDIKTBSA-N 486.737 7.804 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118923232 QEFHCQUPFDFRLN-WNWGVQQNSA-N 465.788 7.026 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@@]21C 118930725 JTBDYRSHSZVOOZ-XNTQFUGYSA-N 470.782 8.940 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2)cc1 139104715 GOEUTYGVTXXODC-UHFFFAOYSA-N 480.948 5.731 0 40 JKAB COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cc2c1OCO2 169677044 OENMPHULXSOBTB-BQCLQPSBSA-N 454.607 5.182 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222547715 GDAQRHYDSHGUME-NDEPHWFRSA-N 486.656 5.403 0 40 JKAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 222774447 KNXPOULGIZVURJ-LBPRGKRZSA-N 494.271 5.697 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 222787879 MOOZKQRNLKTSCX-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1)c1ccc2c(c1)CCCC2 223055506 NOORRAFLWHKCBU-AREMUKBSSA-N 476.642 5.864 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223129270 AWDSJVCUCFMZMW-LJQANCHMSA-N 461.071 5.587 0 40 JKAB CC(C)CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223212197 GFBUNRJTZQAXKU-MUUNZHRXSA-N 474.620 5.561 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccccc1 223374058 JRDLUADUDLKRHM-BJKOFHAPSA-N 467.623 5.655 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c2ccc(F)cc2)cc1 223593691 UVGMMJMFZCUOGP-UHFFFAOYSA-N 488.540 5.868 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223657438 GSBWRRHPYNGLDQ-RUZDIDTESA-N 466.666 5.647 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 223676466 ONKZGVCSNOSAQM-JOCHJYFZSA-N 461.071 5.338 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 223739400 RDJBRUAKPJOYEY-NEKDWFFYSA-N 474.620 5.622 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223819431 LQNJTHHCEDVPIN-FQEVSTJZSA-N 469.069 6.046 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 223910202 GOSOPXOENPBQTJ-INIZCTEOSA-N 451.394 5.049 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 224275209 WCTWIBFSNXIMFJ-DEOSSOPVSA-N 456.627 5.234 0 40 JKAB CC(C)(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1 224491445 RKRLIIRBCQOBCP-UXHICEINSA-N 455.425 5.578 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3cccc(OC)c3)c2)cc1 224593573 FGORWKYLWJUDIH-UHFFFAOYSA-N 477.557 5.882 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224594729 RXGPLZGRCCDJMS-PMERELPUSA-N 498.667 6.083 0 40 JKAB Cc1cccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224820256 QJZWJBQEKGTWDM-SANMLTNESA-N 497.466 6.009 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 224877894 NKCYLYSBYQUQIL-NRFANRHFSA-N 453.385 5.255 0 40 JKAB CC(C)Oc1cccc(N(Cc2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2)S(C)(=O)=O)c1 224910936 IWHMYMRGXKWBGI-UHFFFAOYSA-N 474.667 5.385 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 225024539 HSVKMIKIIOEIOS-SANMLTNESA-N 450.623 5.410 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 225127144 CRDPMUCXVJYOKX-IBGZPJMESA-N 459.055 5.439 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1 225135294 PDXATTYLTJICIN-QFIPXVFZSA-N 491.495 5.324 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1OC 225183198 YNHBNMPCVBPKGJ-DNQXCXABSA-N 477.634 5.172 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 225227127 ATDOCDIYXKMKJU-NDEPHWFRSA-N 470.613 5.154 0 40 JKAB Cc1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc(C)c1OCc1ccccc1 225530405 MVIKJBXOHMGLGO-UHFFFAOYSA-N 468.424 7.640 0 40 JKAB C[C@@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCOCC3)cc2)C1 225582149 GFOBQOJDSVBRFY-LJQANCHMSA-N 491.459 5.791 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 225597311 UUSZYGZNHIALAX-RUZDIDTESA-N 481.061 5.517 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 225616464 UTYCTDVMQYRQSS-VGSWGCGISA-N 481.489 6.198 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225626338 XLJMNDXALZIIBP-QGZVFWFLSA-N 479.448 5.612 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 225636295 WUPPQLAFVHJMJJ-SANMLTNESA-N 479.020 5.228 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 225670549 NXFHSRYGLCQSEG-FDDCHVKYSA-N 495.516 6.506 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225917346 JIXJUVNPKKZVCQ-IBGZPJMESA-N 476.650 5.202 0 40 JKAB COCCOc1ccc(NC(=O)C(Cc2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)cn1 225937262 VRMHYWFJDLBTTK-UHFFFAOYSA-N 486.999 5.928 0 40 JKAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)c3cccc(NCc4cccnc4)c3)n2)nc1 257211117 BXNYLINHPQHEFF-SANMLTNESA-N 492.583 5.022 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)N(CC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1 257217796 DAQKQGHEJOWFNE-PMERELPUSA-N 489.587 5.541 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3ccncc13)C2)C1(c2cccc(F)c2)CCOCC1 257283866 PAFBEYYOJSJJLN-UIOOFZCWSA-N 458.577 5.434 0 40 JKAB O=C(COc1ccc(CN2CCCC2)cc1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257326655 WYBWBTHBGDPKEB-VWLOTQADSA-N 477.008 5.135 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@H](C)C3)c(Cl)c2)o1 260916355 ISCRBCDLJPSSQU-BSPFGIBGSA-N 481.065 6.296 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 408560719 PPWQRLNEFCCAAZ-UHFFFAOYSA-N 496.938 5.551 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2c(C)cccc2C)c1 408579994 PKGDVUDXJXAQGW-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)N[C@@H](C)c1ccccc1 408582205 VWGFQGWPDTVHHS-SFHVURJKSA-N 488.975 5.111 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(Br)cc2CNc2ccc(Cl)cc2Cl)c1 408608078 MPPMFGIYUMOZEC-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB COc1cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)ccc1OCc1ccccc1 408633919 NJGFUGAPMHUYIU-HMAPJEAMSA-N 493.972 5.931 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)Sc1nc2ccccc2[nH]1 408635268 YTUBRUKMKZRMOL-NHDPSOOVSA-N 471.365 6.667 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)CC1=O 408641994 LVOQBTIUNQTYSR-GOSISDBHSA-N 464.949 5.749 0 40 JKAB CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)CC1=O 408643335 PEYIANBBIOVKRE-JOCHJYFZSA-N 456.586 6.465 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccccc1)Nc1ccc(Sc2ccc(Cl)cc2)cc1 408645883 MGXZJGTUHNDCJH-UHFFFAOYSA-N 468.962 5.392 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2Cl)cc1 408646466 OPYVVYRLRWXOMP-UHFFFAOYSA-N 482.920 5.042 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 408660986 AJRXDUUTTMPXLE-WZOHSFFVSA-N 481.589 5.498 0 40 JKAB Cc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1C 408703055 DKVLJUWIQIDDQS-VWLOTQADSA-N 450.991 5.983 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3C)ccc21 408704159 YAHJPWSAWXGLLF-UHFFFAOYSA-N 489.641 5.796 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)cc1 408705323 CBNNGYWRJLIBHE-LJQANCHMSA-N 466.603 5.499 0 40 JKAB COc1ccc(C)cc1NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 408934495 DTQLRUFBKXTKQG-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc(C)c4)c(OCC)c3)C(=O)O2)cc1 409009152 XQAXLBPXGDVBHS-KQWNVCNZSA-N 471.509 5.356 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NC1CCCCCC1 409015835 BSXOTDSSXAHEHD-UHFFFAOYSA-N 483.461 5.066 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(OCC)c2)C1=O 409053353 CASDMVZKKFGWDJ-YBFXNURJSA-N 493.940 5.056 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1cccc(F)c1 409120740 SMPBXDSZNIPISK-UHFFFAOYSA-N 463.936 7.471 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2CNc2ccc(C)c(C)c2)cc1 409121656 VJCXWCJAXQLRPR-UHFFFAOYSA-N 460.393 5.754 0 40 JKAB O=C1S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1CCCc1ccccc1 409127060 CRWBGWHXSOOAEU-ZHZULCJRSA-N 458.366 6.923 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(CC(=O)N3CCCC3)c12 409145454 QHSXDLOPTWBUQM-JCMHNJIXSA-N 459.571 5.067 0 40 JKAB O=C(O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1Br 409147058 UPDNLZFTAKTTLL-OVCLIPMQSA-N 488.787 5.183 0 40 JKAB Cc1ccc(-c2nn(CC(=O)Nc3nc(-c4ccc(Br)cc4)cs3)c(=S)o2)cc1 409151109 ADOZKEPHICRURW-UHFFFAOYSA-N 487.404 5.706 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 409166318 DLOUJRQOSMDABB-NDEPHWFRSA-N 458.627 5.880 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 409177647 HJKBINCETNWZOI-UHFFFAOYSA-N 476.985 6.369 0 40 JKAB Clc1cccc(COc2c(Cl)cc(CNc3ccc(Cl)c(Cl)c3)cc2Cl)c1 409205067 KTBUHBGHQVSCAO-UHFFFAOYSA-N 461.603 8.145 0 40 JKAB CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Cl 409234013 XSAVCHYARBFYCE-LZYBPNLTSA-N 469.321 5.206 0 40 JKAB CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1Cl 409235337 OULSOZXSCMNOHX-CXUHLZMHSA-N 485.776 5.721 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 409375563 MNSUMQQOZBSYHX-JOCHJYFZSA-N 454.523 5.181 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)c(C)c2)cc1 409382639 WEUDQRXBFDOFAL-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccccc1O 409410993 BYBQHWQFKUSGLY-UHFFFAOYSA-N 457.770 5.362 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccc(Cl)c(Cl)c2)cc1 409411397 WCWMATUHMZWIBJ-UHFFFAOYSA-N 485.339 5.414 0 40 JKAB Cc1nnc(CSc2nc3cc(-c4ccccc4)sc3c(=O)n2Cc2ccccc2)n1C1CC1 504300700 YODZIKVTEWQFRO-UHFFFAOYSA-N 485.638 5.700 0 40 JKAB Cc1c(C(=O)N2CC[C@@H](Cc3ccnc4ccccc34)C2)cccc1-c1ccc(OC(F)(F)F)cc1 585294024 HODJLFWCQODTCI-FQEVSTJZSA-N 490.525 6.814 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)CCc1ccc(Cl)cc1 643584068 KTSMYVPDLIERSV-VWLOTQADSA-N 499.095 6.241 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)c(Cl)c4)c3N2)cc1 675190 IUFNVDKPQKGIGE-ZWKOTPCHSA-N 452.839 5.897 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(C)c3)n2-c2ccccc2)cc1 870485 IQKUMFJMCYNRIM-LJQANCHMSA-N 456.571 5.565 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)Nc1cccc(Cl)c1Cl 892283 CZIJLEMJDPOUIR-UHFFFAOYSA-N 475.357 5.330 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccc(Cl)cc1)Nc1cccc2ccccc12 907233 HZEFAUJKRIBNLH-UHFFFAOYSA-N 486.000 5.926 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)COc1c(C)ccc(C)c1C 959348 YEPKDTFXEJWBFP-UHFFFAOYSA-N 483.586 5.552 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1 1223919 UOJQMPNXJLZTGD-UHFFFAOYSA-N 473.602 5.194 0 40 JKAB O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)Nc1ccccc1Oc1ccccc1 1329634 RREPKTLBAJJHPD-UHFFFAOYSA-N 452.539 6.148 0 40 JKAB C[C@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)Nc5ccccc5F)nnc4c23)C1 1339648 VYCUDKZVXHQFGK-LBPRGKRZSA-N 467.595 5.211 0 40 JKAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)Nc2ccccc2OC)cc1 1378253 IOQTWJJMDALYDC-UHFFFAOYSA-N 457.530 5.088 0 40 JKAB C[C@@H]1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1ccc(F)cc1F 1381923 FAEOCPRYEVKGSI-CYBMUJFWSA-N 461.295 5.854 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1)c1ccccc1 1808491 ODUFAHFOQVUHPD-XMMPIXPASA-N 487.508 5.757 0 40 JKAB biogenic Cc1c(OCc2cccc(Br)c2)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 2128671 MQLUZZCRAOALRP-UHFFFAOYSA-N 489.321 6.216 0 40 JKAB biogenic COc1cc(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccccc1 2137620 CQUYTGNZVCOAGK-ARSCMMMESA-N 468.597 5.610 0 40 JKAB biogenic O=C(Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1)c1cccc(OCc2ccccc2)c1 2145070 OJWLIDYTPYVTJN-UHFFFAOYSA-N 489.358 7.633 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)cc1 2189358 GHUILCIXTLSZCP-UHFFFAOYSA-N 491.638 6.458 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@]34CC[C@@](C)(c5nc6ccccc6nc53)C4(C)C)ccc21 2396047 HXJMLKZEVPOMSZ-IOWSJCHKSA-N 474.608 6.725 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(N)c(C(=O)OCc3ccccc3)c3nc4ccccc4nc32)cc1 2399277 ZZSXJLNLJDWYAI-GOSISDBHSA-N 450.542 6.026 0 40 JKAB CCn1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(-c2ccccc2Cl)c(=O)c2ccccc21 2438816 ZFBUSOFSKWIQFN-UHFFFAOYSA-N 492.959 5.620 0 40 JKAB Cn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccc(C(C)(C)C)cc1 2444937 PYSUQEMXRWYHJY-UHFFFAOYSA-N 495.393 5.551 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(Cl)cc4)c3)nc2c1 2593160 PCKFIAFOARXHRL-HNNXBMFYSA-N 469.368 7.333 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C)C3 2606494 MGHCEEUTYAKINU-MRXNPFEDSA-N 475.639 5.611 0 40 JKAB Cc1ccc(-n2nc(C)c3c(C(=O)NCc4ccc5c(c4)OCO5)cc(-c4ccccc4)nc32)cc1 2661843 ATPMHDXSKVDIQB-UHFFFAOYSA-N 476.536 5.363 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2704524 BUWRCVGRZYNKBC-XMMPIXPASA-N 459.473 5.090 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3C)c2C(=O)OC)C1 2737298 FRKURMFWCDQBBO-HNNXBMFYSA-N 450.000 5.809 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccccc2Cl)cc1 3271586 NVPDQCBGWINGDO-UHFFFAOYSA-N 482.968 5.856 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)NCCc3ccc(Cl)cc3Cl)s2)c1 3295583 XDXTXWJSKVPRDA-UHFFFAOYSA-N 453.420 5.348 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3ccc(C)cc3)c2c1C 3298021 BSZRHMUHUDPYJE-UHFFFAOYSA-N 450.585 6.569 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)c(C)n1CCC(C)C 3308602 XHVSYCUUELCVQF-UHFFFAOYSA-N 486.534 6.953 0 40 JKAB O=C(/C=C/c1ccc(OC(F)F)cc1)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 3327515 VBQNIJJJWRELSS-KVDXNUTJSA-N 466.915 6.384 0 40 JKAB O=C(CCCSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1cccnc1Cl 3645114 VUYRTCNZRNUZNR-UHFFFAOYSA-N 452.889 5.722 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N(C(=O)c2ccccc2Cl)c2ccc3oc(=O)sc3c2)cc1 3654159 GLHBWXCOTKWIND-UHFFFAOYSA-N 487.986 5.667 0 40 JKAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccccc2)C1)c1ccc(-c2ccccc2)cc1 4236148 XXHODIQLTCOREE-HFZDXXHNSA-N 489.575 5.027 0 40 JKAB biogenic,in-vitro CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(OC(=O)COc3ccccc3OC)cc12 6144402 FWEHROXDTWFZCW-UHFFFAOYSA-N 489.524 5.117 0 40 JKAB CCCn1c(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)nc(-c2ccccc2)c1-c1ccccc1 6198921 GOGBMZKBPSWYTD-UHFFFAOYSA-N 485.436 6.908 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(CNc3cccc(Cl)c3)n2-c2ccc(C)cc2)cc1 6245228 KHPGKDFXHHXLND-IBGZPJMESA-N 492.048 6.269 0 40 JKAB CCCCOc1ccc2ccccc2c1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12 8397420 ABBUNXHEZGWDIS-UHFFFAOYSA-N 472.632 8.778 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 8685659 XEYZCRMGWIHVAN-UHFFFAOYSA-N 466.950 5.027 0 40 JKAB aggregator CCn1c(Cc2ccccc2)nnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 8754638 CXUJLEGIDFREFU-LJQANCHMSA-N 493.683 5.482 0 40 JKAB C[C@H](C/C=C/CSc1nc2c(c(=O)[nH]1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2)c1ccccc1 8766682 UCGFTCLZZOPCMO-DAAWVYNRSA-N 484.709 7.673 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)cc1 8830894 MWUYSMSJGMSTFC-UHFFFAOYSA-N 453.633 5.561 0 40 JKAB CC1=NN(c2ccc(C)cc2)[C@]2(C1)SCC(=O)N2c1ccc(Oc2ccc(Cl)cc2Cl)cc1 8893994 AUYSKCJTHUSOAX-RUZDIDTESA-N 498.435 7.114 0 40 JKAB COc1ccccc1C(=O)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 8923676 RZKGPYISZNBIDY-XMMPIXPASA-N 456.325 5.009 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(C)cc3C)cc12 9030643 CNQHKARXJHSSOD-UHFFFAOYSA-N 461.539 5.596 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)c(Cl)c1 9063980 BPYMUEKDEVTIKB-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccc(F)cc1 9066241 SJNNDJIFYBLCAF-QHCPKHFHSA-N 459.908 5.685 0 40 JKAB Cc1cc(C)c(NC(=O)CCCSc2nnc(-c3ccncc3)n2-c2ccccc2C)c(C)c1 9120048 YYYSEUKHYLQLAR-UHFFFAOYSA-N 471.630 6.074 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C(=O)N1Cc1ccc(Cl)cc1 9234313 ZDXFYMHAYQGYPS-WGOQTCKBSA-N 485.992 7.309 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(Cl)c2)cc1 9238161 WLWUNLVDEWWXIM-SFTDATJTSA-N 461.978 5.305 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)cc1Cl 9238246 PEOZENRLLPXROZ-SFTDATJTSA-N 461.978 5.305 0 40 JKAB COc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2Cc2ccccc2)cc1 9243519 RTGZWCCLLMAYLE-UHFFFAOYSA-N 455.561 7.194 0 40 JKAB CCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccc5ccccc45)=NN32)cc1 9310985 RWRKVLHJSPKAIA-SMCANUKXSA-N 462.593 7.651 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(Cc2ccccc2)Cc2nnc(-c3ccc(Cl)cc3)o2)c1 9317972 HTUGPTQKNQOHIE-UHFFFAOYSA-N 467.978 5.398 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1ccc(-c2nccs2)cc1 9467585 QDHYFLBYNZCFCA-HXUWFJFHSA-N 495.605 5.118 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)NCCC3=CCCCC3)n2C2CCCCC2)c1 9469629 NXPCGEMFSLEZSQ-UHFFFAOYSA-N 483.682 5.503 0 40 JKAB C[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(Cl)c(Cl)c1 9500052 UXDIRLYMBJCYEQ-LBPRGKRZSA-N 467.447 5.542 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccc(Cl)cc1Cl)Nc1ccc(F)cc1 9614974 HNMNKQSCUKKAJN-UHFFFAOYSA-N 478.420 6.756 0 40 JKAB Cc1ccc(-c2c([C@@H]3c4ccccc4C(=O)N3CCc3ccc(Cl)cc3)c3ccccc3n2C)cc1 9668886 QDFIFDUMQUPPAL-HKBQPEDESA-N 491.034 7.595 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4cc(Br)ccc4Cl)c3)nn12 10010218 FQEXENXKPOFYFX-UHFFFAOYSA-N 492.786 5.092 0 40 JKAB Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 10013941 GLEZWKACPAWHRD-UHFFFAOYSA-N 493.032 6.177 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3N=C(O)c4c(sc5c4CC[C@H](C(C)(C)C)C5)N3)o2)cc1Cl 10058988 ZVLWNUCXWOWYQE-OYHNWAKOSA-N 455.023 7.550 0 40 JKAB CCN(CC)CCN(C(=O)c1cc2ccccc2cc1OC)c1nc2ccc(F)cc2s1 11612417 NWCMEBYXDVYBII-UHFFFAOYSA-N 451.567 5.586 0 40 JKAB C[C@@H]1Cc2nc(SCC(=O)Nc3cccc4ccccc34)n(-c3ccccc3)c(=O)c2S1 11726662 IGMKBFHOWBQUQB-MRXNPFEDSA-N 459.596 5.153 0 40 JKAB COc1ccccc1-c1c(C)oc2cc(OCC(=O)c3ccc(Br)cc3)ccc2c1=O 11868352 FDXNOCAFLWZLMG-UHFFFAOYSA-N 479.326 5.801 0 40 JKAB biogenic CCOc1ccc(C2=NN3[C@H](c4ccc(OCC)cc4)Oc4c(OCC)cccc4[C@H]3C2)cc1 12195986 CVKHGZZVECRWBC-NAKRPHOHSA-N 458.558 6.125 0 40 JKAB COc1ccc([C@@H]2Cc3cc(C(=O)Nc4ncc(Cc5ccc(F)cc5)s4)ccc3C(=O)O2)cc1 12274746 HYMYCHLILHZSBO-DEOSSOPVSA-N 488.540 5.588 0 40 JKAB Cc1ccc(-c2nnc(CSc3nc(-c4ccccc4)nc4sc5c(c34)CCCC5)o2)cc1 12467889 GUWAENFBRVFLCD-UHFFFAOYSA-N 470.623 6.888 0 40 JKAB Cc1cc(C)cc(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1 12483344 ZXYLBGBUIJOANK-MHZLTWQESA-N 460.643 6.131 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCC3(N4CCCCC4)CCCCC3)cc2)c1C 12521288 WCVSGMHNIBLAHG-UHFFFAOYSA-N 483.678 5.023 0 40 JKAB COC(=O)c1ccc(COc2ccc([C@H]3C4=C(Nc5nnnn53)[C@@H](C(C)(C)C)CCC4)cc2)cc1 12537594 KEZPUHHFIAGSLY-UPVQGACJSA-N 473.577 5.154 0 40 JKAB NC(=O)c1ccsc1NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 12540559 YXVJXQNFLUYFSI-UHFFFAOYSA-N 452.333 5.077 0 40 JKAB O=C(CSc1ccc2c(c1)OCCO2)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 12541246 KZMVSYVDLVPGEX-QHCPKHFHSA-N 499.514 5.351 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2C)cc1 12563587 VXTZOXYEELRVME-UHFFFAOYSA-N 480.373 5.755 0 40 JKAB CCCCn1nc(C)c(C(=O)N(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)c1Cl 12780447 MZFUWOZAISNEGV-SFHVURJKSA-N 452.986 5.731 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)CCc1c(C)nc(SCc2ccccc2)[nH]c1=O 12785305 LGDSUIJDAJIVQT-UHFFFAOYSA-N 465.619 5.248 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(Cl)c2)cc1 13026535 RGZQKQOQGIKFJZ-QHCPKHFHSA-N 452.938 5.389 0 40 JKAB Cc1cc(C)c(C)c(C(=O)COC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)c1C 13059925 SZYRXQMNXDBVGB-BGYRXZFFSA-N 465.590 5.128 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Sc1ncnc2ccccc12)c1ccccc1 13130783 XZCWRJNVZRCHGV-FQEVSTJZSA-N 473.907 6.774 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccc(Br)c(C)c3)c2n1 13149194 URRDQXVQZCTVFK-UHFFFAOYSA-N 454.151 5.938 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499476 PSTBVDROMODQKQ-SANMLTNESA-N 488.636 5.773 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 13500460 GZNGVEUEEOJJJO-DEOSSOPVSA-N 492.624 5.051 0 40 JKAB CCOc1cccc(NCc2cc3c(C(C)(C)C)nn(-c4ccc(Cl)cc4)c3[nH]c2=O)c1 13564684 ZCKINWQTPVTPMA-UHFFFAOYSA-N 450.970 5.676 0 40 JKAB Cc1ccc(-n2c(/C=C/c3cccs3)nc3ccc(I)cc3c2=O)c(C)c1 13748963 CCQTTZNYBXPZIJ-JXMROGBWSA-N 484.362 5.839 0 40 JKAB CC1(C)C[C@H]([C@@H](CCNC(=O)C[C@@H](c2ccccc2)c2ccc(F)cc2)Cc2ccccc2)CCO1 13750486 HGCMFMSRDUFGOA-LXQNXJGFSA-N 487.659 6.918 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2Cl)CC1 13946162 MLZWVMIVKQRZRR-SDNWHVSQSA-N 477.992 5.701 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(Br)cc1Cl 14272978 XYNRQLSMLKSKGV-RMKNXTFCSA-N 471.565 7.321 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1 14278254 GEQFEPBPVTYIME-NTEUORMPSA-N 499.364 7.071 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2 15276828 PHHODPLBJHJIPG-UHFFFAOYSA-N 496.998 6.624 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H]([C@@H](C)CC)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 15783616 GIHMYYMZVVCWAD-PDIWNELESA-N 476.646 5.965 0 40 JKAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccccc1Cl 15911118 FMHIRASPQRSSOW-UHFFFAOYSA-N 481.021 6.434 0 40 JKAB CCOc1cc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc(OCC)c1OCC 15978567 DCYIIYZVXUVJLW-UHFFFAOYSA-N 463.530 5.345 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)N1CCc2ccccc21 16043396 GFXKNDPQLGXFFI-UHFFFAOYSA-N 491.016 5.240 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccccc4C)c3)nc2c1 16611019 YCDZOQWRBUUXMO-QGZVFWFLSA-N 473.598 6.209 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)c3)nc2c1 16611051 MPEGQPMMZMIWLS-AWEZNQCLSA-N 498.435 7.442 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CN[C@H](C)c4ccc(Cl)cc4Cl)[nH]c(=O)c23)cc1 16634315 BYYIFCRPFBJZJS-CYBMUJFWSA-N 458.414 6.426 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2cn3cccc(C)c3n2)c1 16780411 VBECVFTYJYHRHJ-UHFFFAOYSA-N 486.391 5.272 0 40 JKAB Cc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)cc1 16789281 OVCRRGMRAUKEFD-UHFFFAOYSA-N 453.951 5.435 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c3cc(Br)ccc3n2)cc1 17143382 ITKQBXFPNQUBPU-HDICACEKSA-N 465.435 6.906 0 40 JKAB CCC(C)(C)c1ccc(OC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 17837604 YWEHNQBBQNNDEQ-SALAOISXSA-N 479.576 5.172 0 40 JKAB Cc1nn(Cc2ccccc2)c2c1C(c1cccc(O)c1)c1c(C)nn(Cc3ccccc3)c1O2 18196584 XMERQDAZDRZDGD-UHFFFAOYSA-N 462.553 5.785 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCO2)c1ccccc1N1CCCC1=O 19625288 SLMVBMDMJDYSIR-UHFFFAOYSA-N 484.430 5.606 0 40 JKAB CC(C)(C)NC(=O)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 19800269 VKEPMZHJFJPIFV-HMMYKYKNSA-N 467.363 5.395 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1 19931689 KBDGZWUSQSEHIB-VWLOTQADSA-N 466.603 5.322 0 40 JKAB CCc1cccc(CC)c1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 20004812 CZZHDCSHAKJRFU-RUZDIDTESA-N 478.658 5.265 0 40 JKAB O=C(NCc1ccc(CNC(=O)c2c(Cl)cccc2Cl)cc1)c1c(Cl)cccc1Cl 20428908 CWUNFSMUHPLICU-UHFFFAOYSA-N 482.194 6.160 0 40 JKAB Cc1cc(C)c2c(n1)nn1c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(C)nc21 20518186 HIOPBQGRIYGZJT-UHFFFAOYSA-N 462.601 5.114 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(Br)c2)n2c(nc3ccccc32)N1 20797292 CJIAOBYMCLBOSF-QFIPXVFZSA-N 459.347 5.726 0 40 JKAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 21306107 QLPASXCUCHIEPS-OAHLLOKOSA-N 479.385 5.509 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)c3cccc(F)c3)cccc2c1Cl 21595742 MWPCQGGFXMFCPB-UHFFFAOYSA-N 463.987 5.349 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1 21596004 SPOIEWDDDYCIRN-UHFFFAOYSA-N 478.596 6.667 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(S[C@@H](C)c2nc(-c3cccc(C(F)(F)F)c3)no2)nc1 22226439 IUYTZKNQVKREMJ-ZDUSSCGKSA-N 486.541 5.034 0 40 JKAB CC[C@@H](C)N(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255396 APMUEAJLHPSRJH-HXUWFJFHSA-N 490.003 6.718 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3ccncc3)o2)nc2scc(-c3ccccc3Cl)c12 23585341 BDRWTVLMUFQQMP-UHFFFAOYSA-N 453.936 5.042 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N[C@@H](c3nc4ccccc4[nH]3)C(C)C)c2n1 23968703 ACFHSKSARKWPLC-HXUWFJFHSA-N 457.361 5.619 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)Nc1ccc(OC(F)(F)F)cc1 25396347 TZFXFXRFVXOVCL-UHFFFAOYSA-N 496.580 6.065 0 40 JKAB COc1ccc(NC(=O)c2c(N)n(C(=O)c3ccc(Cl)c(Cl)c3)c3ccccc23)cc1OC 28535416 QJINNXKCUNEHIY-UHFFFAOYSA-N 484.339 5.488 0 40 JKAB COc1ccc(NC(=O)N[C@@H]2C=C[C@@H](c3c(C)nn(-c4ccc(C(C)(C)C)cc4)c3C)C2)cc1 31153422 NQDFKPDBGANTKC-NFBKMPQASA-N 458.606 6.029 0 40 JKAB biogenic,in-vitro COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Br)c4)nc3c2)cc1Cl 32115738 NBHVVTYLAIHBAE-UHFFFAOYSA-N 487.737 6.180 0 40 JKAB CC(C)c1cccc(NC(=O)COC(=O)c2ccccc2OCc2cccc(Br)c2)c1 32858150 MYOCILHPLSSIQB-UHFFFAOYSA-N 482.374 5.947 0 40 JKAB CCCc1c(C(=O)Nc2ccccc2OCC)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026834 SZODROSGQKXASW-UHFFFAOYSA-N 467.529 5.679 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(-c4ccc(C)cc4)csc3c(=O)n2C)cc1 33262625 BIOHFGDUVQBJBX-UHFFFAOYSA-N 477.655 6.044 0 40 JKAB CC(=O)CC[C@@H]1[C@H]([C@H]2C(=O)CC[C@]2(C)[C@@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)C1(C)C 33973264 KGPNGYABEKLGJP-IGTSPWJPSA-N 486.605 5.185 0 40 JKAB biogenic CC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)C1(C)C 34049064 CQQNBMVDVWGBMD-OXXWNEPVSA-N 468.766 8.740 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1 34967117 LJGJPRXVWDTJMB-ZDUSSCGKSA-N 461.381 6.011 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)SC2=S)c(OC)c1 35039726 DONPSKYKZCVPJX-JAIQZWGSSA-N 492.405 6.676 0 40 JKAB O=C(NC[C@@H]1CCC[C@H](CNC(=O)N[C@@H]2CCCc3ccccc32)C1)N[C@H]1CCCc2ccccc21 35196467 UXJXXVYKGRSNLT-OPQYHKBDSA-N 488.676 5.546 0 40 JKAB CCN1CCN(c2c(Cl)cccc2NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)CC1 57312977 DRDDNHGASMKYNL-WYMLVPIESA-N 495.048 5.268 0 40 JKAB CCCCNC(=O)c1cccc(-n2ccnc2SCC(=O)c2ccc(OCC)c(Cl)c2)c1 57486306 IVJZPPZSYALUQV-UHFFFAOYSA-N 472.010 5.429 0 40 JKAB Cc1sc2nc(CNCc3ccccc3Cl)nc(NCc3ccccc3Cl)c2c1C 57526664 NHLYKXOMEHZGKM-UHFFFAOYSA-N 457.430 6.517 0 40 JKAB CC(C)N(Cc1ccc(-c2ccccc2F)s1)C(=O)Nc1cccc(C(=O)N2CCCC2)c1 58330736 CCNDSKRJYIFNOD-UHFFFAOYSA-N 465.594 6.233 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnc2scc(-c3ccc(F)cc3)n2c1=O 64787899 WRNLKPRWTWVQPC-UHFFFAOYSA-N 467.831 5.487 0 40 JKAB COc1cccc2cc(C(=O)Nc3nccs3)/c(=N/c3ccc(OC(F)(F)F)cc3)oc12 67295933 XZLXCFRBZJVFTR-XHPQRKPJSA-N 461.421 5.281 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1 67689380 XCIHHKBXOPJPKO-UHFFFAOYSA-N 479.989 5.228 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1)c1ccc(-c2ccccc2Br)o1 72229931 GEZJEHQSWUJJEO-QHCPKHFHSA-N 482.761 6.697 0 40 JKAB C[C@]12CC[C@@H]3c4ccc(O[C@@H]5CCCCO5)cc4[C@H](O)C[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1CCCCO1 77273406 MCLZNKNXAOPACD-OOWJUEDTSA-N 456.623 5.851 0 40 JKAB in-vitro CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@H](O[C@H]2CCCCO2)C[C@@H]2OC(=O)C[C@@H]21)O[C@@H]1CCCCO1 82048884 SPXMZDMVHVZZPR-KRZGLNDOSA-N 464.643 5.534 0 40 JKAB Cc1c(-c2nc(-c3ccccc3)no2)sc2ncnc(SCC(=O)Nc3ccccc3)c12 95471881 DRWGNRDTRWPZSE-UHFFFAOYSA-N 459.556 5.448 0 40 JKAB CCCCn1/c(=C\C=C/C=C\C2=[N+](CCCC)c3cccc4cccc2c34)c2cccc3cccc1c32 95913168 QIGCCWDTERVNTA-UHFFFAOYSA-N 483.679 8.307 0 40 JKAB CC(C)(C)c1ccc(/C=C2/CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)O)cc1 95950275 GCULKFKUUBFTPA-QJOMJCCJSA-N 462.593 6.787 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(CC(=O)NC3CCCC3)[C@@H](c3ccc(F)cc3)C2=C(O)C1 100141896 GJOUDTGCFIRXHZ-MHZLTWQESA-N 461.581 6.150 0 40 JKAB Cn1c(=O)c(C(=O)C[C@@H](Nc2cccc3ccccc23)c2ccc3c(c2)OCO3)c(O)c2ccccc21 100362093 QZXRXLHJYSXYAG-HSZRJFAPSA-N 492.531 5.552 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N4C(=O)c5ccccc5[C@H]4C3=C(O)C2)cc1OC 100750387 SBSGQJMKZQKZQW-SOKVYYICSA-N 452.510 5.881 0 40 JKAB biogenic O=C(Nc1ccc(Cl)cc1)C(=O)[C@@H](C(=O)c1ccccc1)C(c1ccccc1)c1ccccc1 100933217 PJCDYMUBQHQELO-AREMUKBSSA-N 467.952 6.179 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1C 101160637 WQTMRVXPDUQCJJ-ZLNRFVROSA-N 467.352 5.661 0 40 JKAB CN1c2ccccc2C(C)(C)[C@]12C=C(c1cccs1)C=C(c1ccccc1)[C@H]2C(=O)c1cccs1 102156410 IKRIXHMYIJAEBC-QCENPCRXSA-N 493.697 7.956 0 40 JKAB CCCOc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)CC)cc1OC 102508136 VJBNEAFHGLMOHW-HHHXNRCGSA-N 462.590 6.687 0 40 JKAB COc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 106937241 PSAXLHIJDMAXTD-NFBKMPQASA-N 469.766 6.353 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1OC 107946342 KKALOGFPFZIMNR-ZTPSMGMTSA-N 484.376 6.555 0 40 JKAB O=c1oc2ccc(Br)cc2cc1-c1nc(-c2ccccc2)c2cc(Cl)ccc2n1 196247474 DKDRMIWAJZNHLE-UHFFFAOYSA-N 463.718 6.486 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1ccccc1Br 215061127 BDSQPMKNFCESCD-HYARGMPZSA-N 480.383 6.265 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 222566677 DQZKTVXBMFOWJY-AUSIDOKSSA-N 461.071 5.587 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 222754492 BYZXOGJYJCGYMS-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 223179732 FYEDSZKVBNYPHW-LJQANCHMSA-N 452.982 5.206 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 223374341 CGTVDQLATLVIJR-SFHVURJKSA-N 479.448 5.829 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223406980 RLYGWQWUSGSUFZ-JWQCQUIFSA-N 469.566 5.301 0 40 JKAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223482157 DFCDJOMHGFPQJS-JXFKEZNVSA-N 471.450 5.341 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 223485588 BXOCUGREYKLUQU-HFZDXXHNSA-N 463.021 5.437 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1 223524184 AGZPANFYGXDGSZ-PKAZHMFMSA-N 484.527 5.393 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 223564952 QXVCJLGXJYJDTB-QFIPXVFZSA-N 465.034 5.436 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 223783232 GDURNTPXEVKNHE-HSZRJFAPSA-N 461.071 5.687 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 223827206 BTCIKXBHWVGLLG-LOSJGSFVSA-N 458.562 5.587 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 223867211 GRZTVPXWKUAAAR-INIZCTEOSA-N 453.435 5.170 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223884684 LGMDMEZNRTYPEL-QHCPKHFHSA-N 479.448 5.713 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC(C)(C)CC(C)(C)C)ccc2Cl)cc1C 223969375 RFLSAPDVQONLPI-UHFFFAOYSA-N 451.032 5.702 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 224182240 STMJBUQAOAOFHW-MHZLTWQESA-N 462.678 6.091 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 224349348 PYQJFKHVHCISOC-LOSJGSFVSA-N 494.447 7.388 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 224355837 GNJDABWUFHIDGS-HSZRJFAPSA-N 457.014 5.202 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 224414839 WCZLNPHHQYTFHA-XZOQPEGZSA-N 493.947 6.009 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1cccc(Cl)c1 224491574 MSIFKZZGTUGDJF-UHFFFAOYSA-N 486.011 7.160 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1cccc(OC)c1 224593360 FYGVCRPXOTYSEM-UHFFFAOYSA-N 469.537 6.718 0 40 JKAB COc1ccc(C(=O)Nc2cccc(C)c2C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224788985 KHEMMWLWASJTEE-UHFFFAOYSA-N 472.994 5.038 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 224819930 AWTLOLJJCFXWLZ-KRWDZBQOSA-N 463.018 5.437 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1Br 224870981 RHHGZRTXRFGPAD-KRWDZBQOSA-N 493.417 5.034 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCC(Cc4ccccc4)CC3)o2)cc1 224911915 KTQTXRLACAZZJH-UHFFFAOYSA-N 452.554 6.112 0 40 JKAB Cc1cc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 224996661 SFGUSQWFTHHUNG-OAQYLSRUSA-N 471.041 5.244 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225236583 OZPZAQDZXJAKOO-FCHUYYIVSA-N 460.593 5.680 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225265663 OUNHICMAMSTZJD-PMERELPUSA-N 482.668 5.935 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 225337794 XARMJHUAFGGWKW-JWQCQUIFSA-N 455.587 5.232 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1 225340353 BLOSCRHYUNCQIT-TUSQITKMSA-N 462.619 5.026 0 40 JKAB C[C@@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)C1 225553715 HMCIOBHLWRCATR-OAQYLSRUSA-N 455.042 6.291 0 40 JKAB Cc1cccc(C2(C(=O)Nc3ccc(OCCN4C[C@@H](C)C[C@H](C)C4)cc3)CCOCC2)c1 225566901 KDAXQYSTUFIOLS-GOTSBHOMSA-N 450.623 5.039 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 225747437 VPUUDGCMVQYDOR-QVKFZJNVSA-N 469.384 5.233 0 40 JKAB CCOc1ccc(C2(NC(=S)Nc3ccc(CSc4ccccc4)cc3)CCCC2)cc1 225855624 BKEYXVRNGCKNEA-UHFFFAOYSA-N 462.684 7.134 0 40 JKAB C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225919537 NUMSMZXJBGOTJI-HNNXBMFYSA-N 475.540 5.621 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 226013760 GGBIAIKNDUALHV-QGZVFWFLSA-N 489.424 5.162 0 40 JKAB COc1ccc(CN(C(=O)COc2ccc(Cl)cc2C(=O)O)[C@H](C)c2ccccc2)c(OC)c1 257316188 VENLUDVDSAYJTD-QGZVFWFLSA-N 483.948 5.224 0 40 JKAB Cc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCCC[C@H]4C)cc3)CCOCC2)cc1 260814543 KKOMLVOAFTXZAK-HSZRJFAPSA-N 450.623 5.325 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1C[C@H]1CCCO1 260918129 LBPSANGHQQSUAO-ZLUZWTFRSA-N 474.413 5.800 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1cccc2ccccc12 408560255 YDFODWHISDRIPJ-NDEPHWFRSA-N 490.024 7.250 0 40 JKAB O=C(Nc1ccccc1Cl)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408593329 MJXUGIDIQMREPU-LJQANCHMSA-N 483.804 5.175 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCc2ccc(F)cc2)c(Br)c1 408603832 DABDDXOKKAPAOK-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB COc1cccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)c1 408638937 DQXGHMAFXUQABH-NRFANRHFSA-N 452.510 5.632 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccccc5)cc4)cc3)C(=O)[C@H]2C1 408679081 GBNOKMIEXKQSMD-RPBOFIJWSA-N 479.536 5.037 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4cccc(C)c4)cc3)C(=O)[C@@H]2C1 408686332 SEODYQMKLRRJCJ-UKILVPOCSA-N 466.537 5.885 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 408694801 MNDIYHROKAKFRE-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 408720802 ZRPHRZLLPZUCTQ-DLQYFKQDSA-N 481.979 6.056 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc(-c2ccc3ccccc3c2)n(-c2ccccc2)n1 408727425 WTYKZDHKEBQQBV-UHFFFAOYSA-N 468.354 6.707 0 40 JKAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(Br)cc3)sc2c1 408751316 YZVAMDMPNAIGJU-IAGOWNOFSA-N 487.444 6.031 0 40 JKAB Cc1cccc(Cn2c(C)c(/C=C3\S[C](Nc4cc(Cl)ccc4C)NC3=O)c3ccccc32)c1 408802644 ZSTLAQZYJZVAAB-UHFFFAOYSA-N 487.048 7.031 0 40 JKAB O=C(O)CCc1ccc(-c2ccc(F)cc2)n1NC(=O)c1sc2cc(Cl)ccc2c1Cl 408970777 KAIKGMWEOGEJBA-UHFFFAOYSA-N 477.344 6.217 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(CC(=O)NC3CCCCC3)c3c(CC)cccc23)C1=O 409129200 KJUSERUOLMGENI-STZFKDTASA-N 453.608 5.099 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cn(CC(=O)N3CCCC3)c12 409133692 NBCAPPSLSXNUSM-UCQKPKSFSA-N 491.588 5.202 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4F)c4c(CC)cccc34)NC2=S)cc1 409134666 XAEYCQZZVMBWSR-QQXSKIMKSA-N 499.611 6.052 0 40 JKAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21 409139503 NZRDWCCXVIATIX-JMIUGGIZSA-N 489.380 5.748 0 40 JKAB O=C(CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 409179190 PSTOFFOQKNGICQ-XMMPIXPASA-N 489.877 6.245 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C1=O 409200196 HJUPJEFCDIMEFV-GZTJUZNOSA-N 464.337 5.089 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)C1=O)c1ccccc1 409225112 OZYZIJRSEPTBBY-FSJBWODESA-N 498.387 6.492 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409236181 DTSBGVHGQCDHMO-HYARGMPZSA-N 467.974 6.527 0 40 JKAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)cc1 409362010 QWNBVKMBYOQJSD-UHFFFAOYSA-N 491.480 5.359 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367409 XLNVORDBFSHZBH-UHFFFAOYSA-N 464.631 5.367 0 40 JKAB CSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 409409659 PTKZSWDNGOZTGB-UHFFFAOYSA-N 461.008 5.732 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N3CCC[C@@H]3c3nc4ccc(C)cc4[nH]3)CC2)c2ccccc12 519936925 ABFNNZRGPMYOIW-AREMUKBSSA-N 496.611 5.249 0 40 JKAB Cc1cc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(CCc3ccccc3)n2)cc1Cl 585265043 SICXFTQGNWSOBU-UHFFFAOYSA-N 464.924 6.024 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3ccc4cnccc4c3)CC2)cc1NCc1cccnc1 1848355960 ZTBNNOIJZYXTNI-HSZRJFAPSA-N 464.613 6.035 0 40 JKAB O=C(c1ccccc1Cl)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1 2037884987 NWTPDPQNUCEVEM-UHFFFAOYSA-N 499.010 6.044 0 40 JKAB Cc1coc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3cccc(Cl)c3n2)c1 678370 ISISKQWXJHWUTE-UHFFFAOYSA-N 484.733 6.259 0 40 JKAB COc1cccc(CNn2cnnc2SCc2ccc(F)cc2)c1OCc1ccccc1F 679351 JDMVZUYSZDYFKU-UHFFFAOYSA-N 468.529 5.180 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 875088 OFFAZKCZLNYUFK-IBGZPJMESA-N 485.609 5.203 0 40 JKAB COc1ccc(OC)c(-c2csc(N(Cc3ccco3)C(=O)COc3ccc(C)cc3)n2)c1 881134 IQNWAILXUCHPOI-UHFFFAOYSA-N 464.543 5.341 0 40 JKAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C(F)(F)F)c4)c3N2)c1 884064 HEZCFQIDERVAGU-ROUUACIJSA-N 484.400 5.823 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 931859 AKTXZJZMPQPFKZ-UHFFFAOYSA-N 472.614 5.338 0 40 JKAB Cc1ccc(-n2nnnc2-c2cnc(-c3ccncc3)nc2-c2cccc(C(F)(F)F)c2)cc1 982076 IEYQIMKXDLHLPJ-UHFFFAOYSA-N 459.435 5.176 0 40 JKAB COc1cc2cc(CN(CCc3ccccc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC 1335734 DLWOSLNUBQINMD-UHFFFAOYSA-N 491.975 5.476 0 40 JKAB Cc1sc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)nc1-c1ccc2c(c1)CCN2C(=O)C1CC1 1355640 WZIHFIJXFLJQNN-UHFFFAOYSA-N 492.044 6.131 0 40 JKAB Brc1cc(Br)c2oc(C=C3CCCCC3)c(N3CCOCC3)c2c1 1406765 JOHODNYFHQYPCT-UHFFFAOYSA-N 455.190 6.142 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4cccc(Cl)c4)ccc3c2=O)cc1 1772212 WFTNBMZIHVIPSM-UHFFFAOYSA-N 490.817 6.485 0 40 JKAB CCOC(=O)c1cnc2ccc(OCC)cc2c1Nc1ccc(I)cc1 1774716 OZJOZCXIWDEUJE-UHFFFAOYSA-N 462.287 5.158 0 40 JKAB Cc1ccc(Cl)c(OCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 1798363 CZACOYRKXOVUTH-UHFFFAOYSA-N 467.396 6.928 0 40 JKAB Cc1ccccc1-n1c(SCCc2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 1900088 ACQLZXKURWJPTJ-NRFANRHFSA-N 488.722 7.241 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c4c(sc3c(=O)n2-c2ccccc2)CCCC4)c1C 2070077 CYZPEBXNIZVSTR-UHFFFAOYSA-N 475.639 5.674 0 40 JKAB CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12 2149098 VLCLJXVQYVNGQQ-FQEVSTJZSA-N 465.546 5.209 0 40 JKAB biogenic CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)COc1ccccc1C 2157545 CXNQSKCKDNHEFW-UHFFFAOYSA-N 471.578 6.585 0 40 JKAB CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)c1cccc(C(F)(F)F)c1 2195910 OVVSHPJIHOKDFH-UHFFFAOYSA-N 455.230 5.378 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1 2324770 BRIBWWAQNIYLDV-UHFFFAOYSA-N 480.229 7.088 0 40 JKAB Cc1ccc(-c2cn3c(C(=O)Nc4ccccc4)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1 2333396 FITWOIVVMWTGAH-UHFFFAOYSA-N 463.556 7.111 0 40 JKAB C[C@H](C(=O)N[C@H](c1ccccc1)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 2359298 VWHDSCKWGCCBJU-NFQMXDRXSA-N 460.533 5.244 0 40 JKAB CCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2366318 XLBKOBWEJYUQHW-WXGMZPBLSA-N 450.563 7.017 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Br)cc1)N(Cc1ccco1)C3=O 2414160 YQBQVVHMAWMUSM-OAQYLSRUSA-N 464.315 5.511 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2cccc(Cl)c2)CCCC3)cc1 2418833 XAXQHXRQMVYPJU-UHFFFAOYSA-N 496.010 7.325 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3nc(NC(=O)/C=C/c4ccccc4)nc3N2)cc1 2421328 FDTUOTKYSIAMSL-AHOWGNDESA-N 451.530 5.085 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccccc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 2435387 SAFKWUIAFMHLOO-RPWUZVMVSA-N 453.546 5.004 0 40 JKAB COc1ccc(Cn2c(N)c(C(=O)N[C@@H](C)CCCC(C)C)c3nc4ccccc4nc32)cc1 2443871 NWUCSXRXJWNOAG-SFHVURJKSA-N 459.594 5.168 0 40 JKAB COc1ccc(Nc2c3c4c(c(Br)ccc4n(C)c2=O)C(=O)c2ccccc2-3)cc1 2474222 QJJNQQYLCQUPPR-UHFFFAOYSA-N 461.315 5.265 0 40 JKAB biogenic CCOc1ccc(-n2c(SCc3nnc(-c4cccs4)o3)nnc2-c2ccccc2Cl)cc1 2641229 XWAMNLHTTYGWHA-UHFFFAOYSA-N 496.017 6.390 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)cc1C 2657054 DFTBHUHHKHDIQO-UHFFFAOYSA-N 477.538 5.479 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccccc1OC)N(C(=S)Nc1cc(C)cc(C)c1)CC2 2717706 XVPUUZWLWLTUIA-QHCPKHFHSA-N 492.641 5.704 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(COc2ccc(Cl)cc2Cl)cc1 2755717 SDYWWHNSDRBJKU-UHFFFAOYSA-N 498.147 6.429 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 3180379 PEWVVCPQANIIIJ-UHFFFAOYSA-N 477.413 6.344 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nc(-c4ccc5c(c4)OCCO5)cs3)cc12 3214371 BPNQLIDLEJCRNN-UHFFFAOYSA-N 474.567 5.542 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1nc(-c2cc3ccccc3o2)cs1 3227742 SEOUFSXFSGGWOP-OUKQBFOZSA-N 494.601 7.122 0 40 JKAB O=c1c2c3c(sc2nc(SCc2c(Cl)cccc2Cl)n1C1CCCC1)CCCC3 3257803 AKYVFZDFLBWNDI-UHFFFAOYSA-N 465.471 7.051 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2CCCc3ccccc32)c1 3334531 VJQHXFALZWWUJW-XMMPIXPASA-N 469.006 5.363 0 40 JKAB C[C@@H](OC(=O)Cc1c(F)cccc1Cl)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3335666 VUGCQUCLINASMH-SNVBAGLBSA-N 487.767 6.022 0 40 JKAB COc1ccccc1-n1cc(-c2ccccc2)c2c(SCC(=O)c3ccccc3)ncnc21 3658732 UQODBRMCRVJVLV-UHFFFAOYSA-N 451.551 6.071 0 40 JKAB COC(=O)CC[C@H](C)[C@@H]1CCC2=C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C 3850278 XGUFSPGJOPBXGP-YVGCXEESSA-N 488.665 5.772 0 40 JKAB CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(C2CC(C)(C)NC(C)(C)C2)C1 4162688 OTKKQLUFCGJIFZ-UHFFFAOYSA-N 450.579 5.532 0 40 JKAB COc1ccccc1N(CCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)c1cccc(C)c1 4258232 NWYSTRUMHRNJOE-UHFFFAOYSA-N 464.521 5.100 0 40 JKAB CCc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 6134879 FPZGBDLLQNCPTF-UHFFFAOYSA-N 459.590 5.937 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCc4c(C)cc(C(C)(C)C)cc4C)sc3c2)cc1 8438240 XILVJBVWLSYPPD-UHFFFAOYSA-N 490.694 7.764 0 40 JKAB COc1ccc(NC(=O)c2cc3cccc(OC)c3o/c2=N\c2cccc(C(F)(F)F)c2)cc1 8441986 QPZJNEXXSVWZRG-KRUMMXJUSA-N 468.431 5.954 0 40 JKAB CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCc2ccccc2)cc1 8606539 RTOFXICGZBXNHH-GDLZYMKVSA-N 497.595 5.722 0 40 JKAB aggregator Brc1ccccc1-c1nnc(CSc2nnc(C3CC3)n2-c2ccccc2)o1 8725744 ZYZKZILVIGKZCY-UHFFFAOYSA-N 454.353 5.250 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3cccc(C)c3C)C2)nc2ccccc21 8753067 ODQKLWGWUQFUSO-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB COc1c(C(=O)Nc2ccc(Br)c(C)n2)cc2ccccc2c1Br 8832016 HASVHEUIDUYWEC-UHFFFAOYSA-N 450.130 5.329 0 40 JKAB O=C(Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1)c1cc2ccccc2o1 8832732 UYCVNNFOXINKHU-UHFFFAOYSA-N 484.364 6.119 0 40 JKAB Clc1cc(Cl)cc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)c1 8871029 SXLYXQDDBCJGQL-UHFFFAOYSA-N 470.157 6.705 0 40 JKAB COc1ccccc1C(=O)NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12 8924280 SACLWSLYSDGICF-UHFFFAOYSA-N 481.415 6.128 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@H](C)C(=O)NCc2ccco2)cc1 9095154 HJMHLDUYNRCZQC-OLILMLBXSA-N 489.575 5.986 0 40 JKAB Cc1cc(C)n2cc(CSc3nc4ccccc4c(=O)n3-c3cccc(Cl)c3C)nc2n1 9141623 DUTNAJNQUSDBDW-UHFFFAOYSA-N 461.978 5.299 0 40 JKAB CCN(CC)C(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 9225230 LUCOQGVRMHNJNI-NDEPHWFRSA-N 467.569 5.257 0 40 JKAB Cc1c(Cl)c(=O)oc2cc(OC(=O)C3CCC(CNC(=O)OCc4ccccc4)CC3)ccc12 9237390 FYYZBOFNEBRJSL-UHFFFAOYSA-N 483.948 5.393 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Br)cc2)c1 9296248 LWTKKIDWHSRWHY-UHFFFAOYSA-N 493.430 5.660 0 40 JKAB COc1cc(C(=O)Nc2oc3c(C)cccc3c(=O)c2-c2cccc(C)c2)cc(OC)c1OC 9327786 WBHXVEIYLNHZIB-UHFFFAOYSA-N 459.498 5.355 0 40 JKAB O=C(O)CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 9368134 LNXSNDIPGSJFIJ-VWLOTQADSA-N 464.525 5.082 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2coc3cc(C)cc(C)c23)cc1 9430885 NVRAIUKOOBLMOW-UHFFFAOYSA-N 452.510 6.538 0 40 JKAB Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)c3ccc(F)cc3)n2n1 9472201 ZHLRMQUODBLWIR-UHFFFAOYSA-N 496.571 5.292 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3ccc(Br)s3)c3ccccc32)c1 9614475 WVJDEVGHRWRWAJ-QHCPKHFHSA-N 470.388 5.135 0 40 JKAB CC(C)Cn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(Br)cc1 9699122 XNLLWSZSDUCLKC-UHFFFAOYSA-N 477.403 5.058 0 40 JKAB COc1cc(C(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)ccc1OCc1c(C)noc1C 9712369 BYEDXVWWMCKYMX-UHFFFAOYSA-N 466.921 5.722 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)o1 9873311 LCZWEXLAIPDXRS-UHFFFAOYSA-N 492.626 5.406 0 40 JKAB O=C(O)c1cc(NCc2ccccc2OCc2ccc(Cl)cc2)ccc1N1CCOCC1 9892657 NWVDJXUSFFSHON-UHFFFAOYSA-N 452.938 5.066 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4ccc(OCC(C)C)cc4)ccc3o2)cc(OC)c1OC 10120260 WVDHNEKBUGGHEI-UHFFFAOYSA-N 476.529 5.808 0 40 JKAB Cc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 10336279 DKXYMSFYOAXJDS-UHFFFAOYSA-N 462.493 5.386 0 40 JKAB COc1ccccc1COc1ccc2c(-c3ccccc3)cc(=O)oc2c1OCc1ccccc1OC 11691903 BFTIQOVWEPZXLQ-UHFFFAOYSA-N 494.543 6.635 0 40 JKAB Oc1cc2c(cc1Cl)[C@@H](c1ccccc1)[C@H]1CCC[C@@H]3[C@H](c4ccccc4)NC(=S)N[C@]31O2 12376198 OJVFCCKMQFSLLN-YJCFTPCASA-N 477.029 5.902 0 40 JKAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC(C)(C)C)c2ccc(C(C)C)cc2)cc1 12488292 ZTDRVHLDAHZGSG-SANMLTNESA-N 489.616 5.130 0 40 JKAB Cc1cccc(-c2nc(CC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)cs2)c1 12554911 UKLUGPGXYYVIDN-UHFFFAOYSA-N 461.509 5.155 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](NCc1c(C)nn(-c2ccccc2)c1C)c1ccccc1 12611851 BAPHRMRARANNJJ-MHZLTWQESA-N 454.574 5.276 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)c1 12635019 MWJWBNHAIKUDAF-UHFFFAOYSA-N 499.588 5.609 0 40 JKAB Cc1ccc2nc3sc(C(=O)N(CC(=O)NC4CCCC4)Cc4ccccc4)cc3cc2c1 12635933 ZDFURFHPTUXKDQ-UHFFFAOYSA-N 457.599 5.459 0 40 JKAB O=C(CSc1nnc2c3c(-c4ccccc4)csc3ncn12)N(c1ccccc1)c1ccccc1 12640895 QQIBPYNZOOLYQK-UHFFFAOYSA-N 493.617 6.463 0 40 JKAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1OC 12662248 QJLPXAZWQNVILW-URXMHGJWSA-N 463.618 5.735 0 40 JKAB biogenic Cc1c(-c2ccccc2)sc2ncnc(Sc3ccc(S(=O)(=O)N4CCCCC4)cn3)c12 12689246 MYRSIJFGKQSDSG-UHFFFAOYSA-N 482.656 5.388 0 40 JKAB O=C(NC1CC1)c1ccc(CN(Cc2ccco2)C(=O)c2cccc(Oc3ccccc3)c2)cc1 12817412 RRCVLKUVCSXCET-UHFFFAOYSA-N 466.537 5.807 0 40 JKAB CC(=O)O[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@](OC(C)=O)([C@@H](C)OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 12874517 GPFQIFZERGQIHH-IMHUNRGASA-N 460.611 5.134 0 40 JKAB biogenic C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12899131 VHVNMDZDTTVJEC-CYBMUJFWSA-N 471.567 6.036 0 40 JKAB CC[C@@H](C)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1C 13098672 MKSVRJFFFSRXFU-QGZVFWFLSA-N 463.628 5.429 0 40 JKAB Cc1ccc(N[C@H](c2ccc(Cl)cc2Cl)c2nnnn2C2CCCCC2)cc1Cl 13302853 CBAPFYHCNZELJS-HXUWFJFHSA-N 450.801 6.648 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)Nc3ccccc3Cl)cnc2n1Cc1ccccc1OC 13500050 BTHUCWQOFIYAEC-UHFFFAOYSA-N 477.996 6.437 0 40 JKAB COc1ccc(C(=O)N(c2ccccc2)[C@@H]2C[C@H](C)N(C(=O)/C=C/c3ccco3)c3ccccc32)cc1 13766289 RZYOADPFJBHZKX-IBFLDYMTSA-N 492.575 6.515 0 40 JKAB COCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12 13839064 GQQNQYHRDIZEEQ-SSEXGKCCSA-N 489.575 5.296 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 13880435 IKLSETHUACBUTJ-UHFFFAOYSA-N 467.447 5.769 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3nc4c(Cl)cccc4s3)o2)cc1Cl 14270796 RQNWMBUQFUOKEE-UHFFFAOYSA-N 462.383 6.298 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 14275377 LKRSRDLUEWWFNO-UHFFFAOYSA-N 496.057 6.778 0 40 JKAB O=C(c1cccnc1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(Cl)cc12 16011430 MZVZHDUUHPBUDG-MTQWNXOMSA-N 496.419 5.207 0 40 JKAB O=C(CSc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1)OCc1ccccc1 16757637 AJKRXNUBYSECFN-UHFFFAOYSA-N 451.551 5.923 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nn(CC(=O)Nc3ccc(C)cc3C)c2=S)cc1 16769289 QMRKYYUYDGCUFF-UHFFFAOYSA-N 497.451 6.941 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 16826026 CJQCSQGVQYIOMV-LBPRGKRZSA-N 486.277 5.690 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)c1ccccc1C(F)(F)F 17170859 WDZMJYNKICNHFL-JOCHJYFZSA-N 489.519 5.269 0 40 JKAB COc1ccc(Br)cc1-c1nc(-c2cnc3ccccc3c2)c(-c2ccccc2)[nH]1 18194151 GKWFYUICZPOTSK-UHFFFAOYSA-N 456.343 6.730 0 40 JKAB CC1(C)C[C@@H](NC(=O)Nc2cc(F)ccc2F)C[C@](C)(CNC(=O)Nc2cc(F)ccc2F)C1 19075187 XZCPTCLHKJVFBN-GYCJOSAFSA-N 480.506 5.771 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 19931444 YCZVLHNXWVTIHB-DEOSSOPVSA-N 452.576 5.209 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2cc(C)cc(C)c2)cc1 19947605 XUVVXBDODOABIN-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)c1ccc(Cl)cc1 20023072 XUXBVLUTTJDYML-OAHLLOKOSA-N 479.385 5.050 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H]2CCCc3ccccc32)ccc1Cl 20035276 GPCRKGLGSFBJRO-JOCHJYFZSA-N 454.979 5.257 0 40 JKAB Cc1ccc(-c2nc(S(=O)(=O)CC(=O)Nc3ccc(C)c(C)c3)c(-c3ccccc3)[nH]2)cc1 20328877 CBSPFTCRRGNVKT-UHFFFAOYSA-N 459.571 5.081 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)N1c1cccc(F)c1 20574003 UWWSZNBFNNYMEO-QHCPKHFHSA-N 472.463 5.324 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1 20610757 GHUHIJUCBLRWJG-UHFFFAOYSA-N 450.926 5.514 0 40 JKAB CCOc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1F 22073846 ZKPPYYAANDHDNZ-UHFFFAOYSA-N 488.441 6.624 0 40 JKAB CCOc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1Cl 22074167 GLIAZQHBNOZCKU-QGZVFWFLSA-N 474.826 6.931 0 40 JKAB COc1cccc(-c2nn(Cc3cccc(C)c3)c(-c3cccc(OC)c3)c2Br)c1 22572009 MCNJHILYGDAQMF-UHFFFAOYSA-N 463.375 6.354 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2cc(Br)cc(Br)c2OC)c(C)c1 22706223 PNSKDYHWVIGSMQ-UHFFFAOYSA-N 470.205 5.627 0 40 JKAB CCOC(=O)CSc1nnc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)s1 24970778 WNNQSOOJBGXNIX-UHFFFAOYSA-N 491.019 5.376 0 40 JKAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(=O)N(C)C1CCCCC1 25422489 UUCILMGNGDDKOX-QGZVFWFLSA-N 470.038 5.370 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4cc(C)ccc4nc3Sc3ccc(C)cc3)C(=O)O2)cc1 27572936 KNQPFOZURUFWHT-PCLIKHOPSA-N 466.562 6.356 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccc1NC(=O)c1cc2ccccc2o1 32112070 XWDKUBSFNMDQFD-UHFFFAOYSA-N 470.912 7.159 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116524 PVNWJJZRBNMHLR-UHFFFAOYSA-N 457.711 5.798 0 40 JKAB O=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 32127483 MXNWPQQCHYJZEL-UHFFFAOYSA-N 499.353 8.467 0 40 JKAB S=C(c1cc(Br)ccc1OCc1ccccc1)N1CCN(Cc2ccccc2)CC1 34746585 RECMNCRXPLVNFY-UHFFFAOYSA-N 481.459 5.521 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 36617873 NLTYQNIFHJVSCR-UHFFFAOYSA-N 495.530 5.838 0 40 JKAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3C)cn(Cc3ccc(Br)cc3)c12 39556434 UJXLNXWILVTDDC-NDENLUEZSA-N 468.420 5.044 0 40 JKAB Cc1ccc(SCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 44792864 LCBRBOCVHAYDMD-UHFFFAOYSA-N 489.062 5.061 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2Cl)c(C)c1 44847959 HRPLNPAWBJBHQW-HSZRJFAPSA-N 469.006 5.565 0 40 JKAB CCOC(=O)C1CCN([C@H](c2ccncc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 54281433 ZQTJDFBJVRUZFS-XMMPIXPASA-N 477.630 5.377 0 40 JKAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)N3CCCCCC3)CC2)cc1Cl 57358749 GGOBEZHURAEBFF-VWLOTQADSA-N 484.040 5.143 0 40 JKAB Cc1ccc(Cl)cc1/N=c1\oc2ccc(Br)cc2cc1C(=O)NC[C@H]1CCCO1 67292523 PJDOEBZTNHLXHE-LYYOGKFUSA-N 475.770 5.298 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1cccc(OC)c1 67689946 GYBMAHPRGMUVCR-UHFFFAOYSA-N 479.627 5.117 0 40 JKAB CCc1ccc(OCc2nnc(SCc3csc(-c4ccccc4)n3)n2CC(C)C)cc1 89286381 GAMWALQOJUMXNI-UHFFFAOYSA-N 464.660 6.491 0 40 JKAB Brc1ccc(-c2nnc(CSc3nnc(-c4ccco4)n3Cc3ccccc3)o2)cc1 89840954 OZSBWPYTNPEANL-UHFFFAOYSA-N 494.374 5.691 0 40 JKAB Cc1c(-c2nnc(-c3ccccc3)o2)sc2ncnc(SCC(=O)Nc3ccccc3)c12 95471885 RIEVEEOTSOBQTD-UHFFFAOYSA-N 459.556 5.448 0 40 JKAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2ccccc2OCc2ccccc2)CCO1 96118015 ARLISIPPBWDTOG-MBSDFSHPSA-N 479.602 5.073 0 40 JKAB COc1cc2nc(SCc3c(Cl)cccc3Cl)n(Cc3ccco3)c(=N)c2cc1OC 100330792 LHMOWDZFEYWKAH-UHFFFAOYSA-N 476.385 5.773 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(O)=C2[C@@H]1c1ccc(Cl)cc1 100426948 JCNGHFBQADSCAT-WRONEBCDSA-N 489.015 8.063 0 40 JKAB Cc1cc(C)cc(N2C(=O)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)c1 101353209 IVHCHBJVWWDYCB-FXSPECFOSA-N 496.394 6.245 0 40 JKAB CC1(C)CC(=O)C(C(c2ccc(-c3ccc(F)cc3)s2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 102702328 RWWHDRBGARVRRS-UHFFFAOYSA-N 468.590 5.787 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2cccc3ccccc23)C(=O)N1Cc1ccc(Cl)cc1 106689264 YNPZQPNXAWHTHH-QQXSKIMKSA-N 485.992 7.309 0 40 JKAB CCOC(=S)S[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]32)CC1=O 118932305 GAIUIGKBBLJCQM-DMOKOGQSSA-N 452.682 5.563 0 40 JKAB BrC1(Br)[C@H]2CC[C@@H]3[C@H](CC[C@H]21)C3(Br)Br 169795516 CBZFVWOOXISXFJ-SOSBWXJGSA-N 451.822 5.025 0 40 JKAB C[C@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)OCC(=O)N3C[C@H](C)O[C@@H](C)C3)c2C1 195528690 IUNYWLBEPKSFKE-DTBDUEKLSA-N 484.596 5.150 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)ccc1Cl 216432153 MCUPSANTGKOEHP-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 222486004 XPSQKQFPEFBXNC-QFQXNSOFSA-N 452.639 5.473 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1 222547456 XZUSWVLLPPEKOZ-HFZDXXHNSA-N 452.639 5.473 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222905379 XUWCXGJQZGDIOD-INIZCTEOSA-N 467.462 5.726 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1C 222929168 CJRIVASWQYQJSL-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)(C)C 222985006 YXLSWMUADCYYDD-MRXNPFEDSA-N 451.394 5.013 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(C)cc1 223178385 QMAXGWGNRUCAOX-WOJBJXKFSA-N 489.454 5.249 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223348362 BEWQDNQARGTZMY-OAQYLSRUSA-N 465.421 5.403 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 223360391 RSLFJHOPPNJYLS-NRFANRHFSA-N 459.373 5.079 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 223420214 RLEOJUFFVXDRJH-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 223497170 GMFNWYLADHVULP-OAQYLSRUSA-N 481.489 6.116 0 40 JKAB C[C@H](Oc1cccc2c1CCCC2)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 223523845 WFYPZNHGBKQEHB-FQEVSTJZSA-N 455.598 6.500 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 223847917 RJMJVTWNCOXICW-XZOQPEGZSA-N 469.595 5.365 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2C)c1 223953233 NBGVHERUTXURKW-UHFFFAOYSA-N 485.609 5.651 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c5c(cccc35)CC4)ccc2C)c1 223953693 IASLFPURQDENFZ-UHFFFAOYSA-N 470.594 5.917 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 224367471 OGHWRDDCFWTWNY-QFIPXVFZSA-N 463.018 5.437 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 224446567 ONTCSNSHXJAEFD-XZOQPEGZSA-N 484.383 6.965 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224758159 XVUMANNPLKEPDK-GOSISDBHSA-N 461.433 5.711 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(C(C)C)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224786390 GLDFXAMSGGEIEJ-LJAQVGFWSA-N 486.656 5.662 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)c1 224846477 XPQMCWZYQXFGQD-FTJBHMTQSA-N 470.598 5.375 0 40 JKAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c1 224878740 OUPSKFBLJWJXTA-XZOQPEGZSA-N 490.972 5.107 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)ccc1Br 224935463 PUZFPBFYIGMASI-BJKOFHAPSA-N 489.442 6.120 0 40 JKAB C[C@@H](NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1)c1ccc(F)cc1 224948140 YCGROYFUITWHAG-OAHLLOKOSA-N 465.322 6.401 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)cc1 224950774 NDLAGLCOCGZAIM-UHFFFAOYSA-N 461.359 7.147 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 225089334 OTJJQWJOTRVDCK-QHCPKHFHSA-N 457.014 5.284 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 225186158 XSKYUJINRCIZJL-XMMPIXPASA-N 491.072 5.969 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225242889 ZPEGUCJDGSZVLB-PMERELPUSA-N 498.667 5.717 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 225284585 YJKFYEQZRIRVHI-ROUUACIJSA-N 481.489 5.867 0 40 JKAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225305946 BIXBUQLHHZFNPE-WOJBJXKFSA-N 487.449 5.123 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 225341874 NOEJZZVFBLQCMX-NDEPHWFRSA-N 456.630 5.402 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)c1 225498096 JWEABXFBOFUEPY-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225593326 MBTYXEDJQIXMSL-HNNXBMFYSA-N 471.425 5.308 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 225611296 VHVIVHPUSIISFC-XXBNENTESA-N 461.071 5.604 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)c1 225627461 VMIRKQBULQFDKM-SXOMAYOGSA-N 487.673 5.616 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 225724260 GRBSYFPJTRLYNB-IIBYNOLFSA-N 467.462 5.808 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 225725603 JNPDOEFRHGIKKO-JTSKRJEESA-N 481.489 6.198 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3cccc(OC)c3)S(C)(=O)=O)ccc21 225738997 CHLLOTKWICCKJF-UHFFFAOYSA-N 479.602 5.008 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Oc3ccccc3)CC2)c1 225926745 DAMORALCZTVJCJ-UHFFFAOYSA-N 464.587 5.135 0 40 JKAB COc1ccc([C@H](CC(=O)c2ccc(Br)cc2)N2CCc3ccccc3C2)cc1 226758390 SCMIJOJMKPHWJF-DEOSSOPVSA-N 450.376 5.830 0 40 JKAB COC(=O)c1cccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)c1C 227528566 VUVDSJMASUSLHD-BFZJJYPJSA-N 466.581 6.330 0 40 JKAB COC(=O)c1cccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)c1C 250896807 VUVDSJMASUSLHD-OTSSDEFXSA-N 466.581 6.330 0 40 JKAB O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257226145 FJHLEYAQHUNCFX-QFIPXVFZSA-N 450.901 5.425 0 40 JKAB Cc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)c1 257287559 PQLUJGPBDFWMLW-DEOSSOPVSA-N 471.601 5.323 0 40 JKAB CC(C)c1ccc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(CCc3ccccc3)n2)c1 257323583 WKZKRDVZILLGSI-UHFFFAOYSA-N 474.988 6.700 0 40 JKAB CCCCCC(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1 257337073 YRGNCQBSHNMCDJ-NDEPHWFRSA-N 485.068 5.957 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccc(-c4ccc(Br)cc4F)o3)N21 260759187 FGPNURGBBQYALD-IFZYUDKTSA-N 472.383 6.223 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)c(C)c1 408559061 KZKNQYYWSRZNPQ-MRXNPFEDSA-N 488.959 5.323 0 40 JKAB O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1)Nc1cc(C(F)(F)F)ccc1Cl 408582406 NWJBSUMBQQWRBH-UHFFFAOYSA-N 471.932 5.940 0 40 JKAB Fc1ccc(NCc2c(OCc3ccc(Br)cc3)ccc3ccccc23)cc1Cl 408610730 RWWXDELYNHMVQR-UHFFFAOYSA-N 470.769 7.586 0 40 JKAB CSc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 408636446 QFBIFFZQCDDCGH-UHFFFAOYSA-N 480.533 5.789 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(Oc3cccc(C)c3)cc2)CC1=O 408639522 FTNXYZKHTCEIHV-QGZVFWFLSA-N 450.922 5.441 0 40 JKAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCCOc1ccc(Cl)cc1Cl 408647683 UMWIDZWWGIWMNF-UHFFFAOYSA-N 489.193 5.659 0 40 JKAB COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)cc1 408648459 YDOAIUMYANFWHE-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 408680637 ONYJBZBVOHJKOC-QFIPXVFZSA-N 458.967 5.245 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)NCc2ccccc2)nc1-c1ccc(Br)cc1 408692277 IZXHULBJMBSFOE-UHFFFAOYSA-N 481.781 5.589 0 40 JKAB Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc(C)c1Cl 408705411 FBZKHBKHRWBXLZ-LJQANCHMSA-N 487.021 5.780 0 40 JKAB CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)c1 408758722 PUDSGUOUZKRVCQ-LSGCGUROSA-N 461.517 5.035 0 40 JKAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC 408767619 NBMQCSCRTKQWTM-QUYTYNJFSA-N 477.424 5.409 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)ccc1OCc1cccc(C)c1 408794660 AMHDWAXUBAOPPZ-UHFFFAOYSA-N 489.617 6.053 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Cl)c3ccccc32)cc1Br 408919151 UBMOCSUQDMABTL-LQDNNDEMSA-N 478.773 5.505 0 40 JKAB COC(=O)c1ccc(/C=C2\N=C(c3sc4cc(Cl)cc(Cl)c4c3Cl)OC2=O)cc1 408971790 QHQFAGLYTOSGFQ-MLPAPPSSSA-N 466.729 5.993 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O 409051601 DHNXYJQAMGCWDO-NDENLUEZSA-N 476.392 5.873 0 40 JKAB O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccccc2)s1)c1ccccc1-c1ccccc1 409053090 KIXIGGBSENZPMQ-UHFFFAOYSA-N 450.538 7.536 0 40 JKAB CCOc1ccc(-n2c(SCCCc3ccccc3)nnc2-c2ccc(Cl)cc2)cc1 409106907 PBYUMXJSYIDKOI-UHFFFAOYSA-N 450.007 6.711 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409110570 FCYRHLUGVPIJBP-UHFFFAOYSA-N 490.419 5.763 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(CC(=O)N3CCCC[C@H]3C)c12 409128154 HPAFPAHGRNPNFO-VKINRBECSA-N 487.625 5.846 0 40 JKAB Cc1cc(-c2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)o2)ccc1Br 409132140 OWXJIFXMEOQKER-NDENLUEZSA-N 454.345 6.254 0 40 JKAB Cc1ccccc1OCc1nn(CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(=S)o1 409174201 TUZURCNTWVWGDJ-UHFFFAOYSA-N 472.979 5.509 0 40 JKAB Cc1cc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)ccc1Br 409181541 CMNPXDFFBVFCGR-HNNVXOBOSA-N 487.441 7.306 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OCc1c(F)cccc1Cl 409204434 HGLYZEUVHQGSCQ-UFFVCSGVSA-N 486.326 6.373 0 40 JKAB COc1ccc(Cl)cc1C(=O)/N=c1\sc(-c2ccccc2)c(-c2ccc(Cl)cc2)n1C 409205371 BVBYHNNCTMZKKP-PNHLSOANSA-N 469.393 6.477 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(OC)cc2)nc1-c1ccc(Cl)c(Cl)c1 409206493 KCFZCXGTBRFDDU-UHFFFAOYSA-N 477.413 6.680 0 40 JKAB Clc1ccc(NCc2c(OCc3cccc4ccccc34)ccc3ccccc23)cc1Cl 409207703 XTYGMQUOIZVJOR-UHFFFAOYSA-N 458.388 8.491 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(C)cc1 409209122 GDAARUQLNVGZCA-ZVHZXABRSA-N 479.985 6.867 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccc(C)cc3)cc2Br)C1=O 409233432 KKOCMDWLMJQFDZ-CIAFOILYSA-N 490.419 6.182 0 40 JKAB CCOc1ccc(NCc2cc(Cl)c(OCC(=O)Nc3cccc(C)c3)c(Cl)c2)cc1 409253057 VSTVEJGRJQFPNI-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB Cc1ccc(NCc2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1C 409261148 AOODGFXDHVXJPW-UHFFFAOYSA-N 477.819 7.202 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1O[C@@H](C)CC 409346036 MKAKZXKPUBTPFY-WORIPGKHSA-N 496.629 6.061 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O 409360079 OTACOHJLCDKXJE-YDZHTSKRSA-N 492.984 5.902 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C2CCCCC2)c(C)c1 409367261 OTZMVJCKEVZSSA-UHFFFAOYSA-N 463.043 5.536 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 409410497 XOVUUDTVENIRRS-UHFFFAOYSA-N 482.671 5.384 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c3ccccc23)nnc1-c1ccccc1O 409412313 IFSDFENSZSCQPH-UHFFFAOYSA-N 483.391 5.317 0 40 JKAB COc1cc(Br)cc2c1OC(C)(C)[C@H]1C[C@@H](C(=O)O)[C@H](CCc3ccccc3)O[C@H]21 585265181 XYPYQBBAMBNZLZ-BOFXEDATSA-N 475.379 5.409 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCN(C(C)C)C(C)C)cc3)C2)c1 585272471 NUFVPKUTJBOODW-MUUNZHRXSA-N 489.100 5.552 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2)CO[C@H]1c1cccc(OCC(=O)Nc2ccn(C)n2)c1 585291624 AUEMZBNHKBKDQV-CHZKFRDHSA-N 467.997 5.608 0 40 JKAB Cc1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)c1 643570745 QJYOPHLAPQXMJG-UHFFFAOYSA-N 460.662 5.735 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)N3CCC(CCO)CC3)cc2Cc2cccc(c2)C1 643580615 YBEJELGRIZXHSV-UHFFFAOYSA-N 478.677 5.287 0 40 JKAB O=C1NCCCc2ccccc2[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(F)c(F)c2)CC1 2037978309 PAZWIGNZZFNRJS-MUUNZHRXSA-N 475.583 5.677 0 40 JKAB O=C1/C(=C/c2cn(CCOc3ccccc3F)c3ccccc23)NC(=S)N1c1ccccc1 664783 KOWSVXBNYPAJEC-JWGURIENSA-N 457.530 5.122 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 673891 ZYUFLMCNBZJGQD-WBVHZDCISA-N 455.267 6.103 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2)n1CC 687394 AXZVQBNCHOPWOX-MRXNPFEDSA-N 486.041 5.044 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1 800071 ITSVXTLFYOIONN-KRWDZBQOSA-N 478.458 5.852 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(F)cc3)cc2c1 880164 QHMBQHWKBJRGNN-UHFFFAOYSA-N 465.525 5.214 0 40 JKAB C[C@H](NC(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)c1ccccc1 976799 SSJBPYBBMIVHEH-LNSITVRQSA-N 499.356 5.858 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccccc3n2C(=O)COc2ccc(Cl)cc2)cc1 1462214 MCGJDOGVMLDQTF-UHFFFAOYSA-N 481.961 5.148 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O 1768346 JBJFPFOUEIHZHS-OAQYLSRUSA-N 490.581 5.241 0 40 JKAB COc1cccc(-n2c(=O)c3c(n4c(SC(C)C)nnc24)-c2ccccc2CC32CCCCC2)c1 1782563 WWARWPHRXWAKOW-UHFFFAOYSA-N 486.641 5.814 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)/C=C/c4ccccc4)c3)nc2c1 1837870 KBLDNNQQFGKRGR-RKCSUWQLSA-N 490.028 7.188 0 40 JKAB CC[C@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)C(=O)c1ccccc1 2079111 JUPDSHKEDYQURT-DEOSSOPVSA-N 474.354 6.483 0 40 JKAB CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)c12 2092633 QTWWFUMYAUEWAG-AREMUKBSSA-N 471.509 5.237 0 40 JKAB biogenic COc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccccc1Cl 2093946 PYUDXUURFRKRPA-UHFFFAOYSA-N 480.391 7.985 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2145407 CMZXPDMXNVQYJM-UHFFFAOYSA-N 491.240 5.923 0 40 JKAB O=C(Nc1ncc2c(n1)C[C@@H](c1cccc(Cl)c1)CC2=O)c1ccc(-c2ccccc2)cc1 2236995 WQZDFTWYWPYDDA-OAQYLSRUSA-N 453.929 5.962 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2Cl)n(-c2ccc(C)cc2)c2nc3ccccc3nc12 2282492 LXRRTFIHQDLHBP-UHFFFAOYSA-N 484.943 5.965 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccccc2OC)cc1 2406987 YRSXGMFGUGQEPP-UHFFFAOYSA-N 458.558 5.720 0 40 JKAB Cc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(OC(C)C)cc3)sc2c1 2439386 WIZGCAIJJAHUDU-DEOSSOPVSA-N 482.561 6.248 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1 2626752 JKXSLRLVYRMJHZ-UHFFFAOYSA-N 498.530 6.242 0 40 JKAB COc1ccccc1-c1nnc(SCc2cc(=O)oc3cc(O)ccc23)n1-c1ccc(C)cc1 2656438 XMSBSVYLRVYELG-UHFFFAOYSA-N 471.538 5.356 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1SCc1ccccc1Cl 2721860 RGIAUQDCULIYNC-UHFFFAOYSA-N 466.367 6.367 0 40 JKAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1Cc1ccccc1 3250153 BMHKKRUQBOYPJK-KNTRCKAVSA-N 474.626 5.494 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3ccccc3OCC)c2c1C 3298148 PIJZHPNTQSTBOK-UHFFFAOYSA-N 480.611 6.660 0 40 JKAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1c(C)cc(C(C)(C)C)cc1C 3334589 JRSVALKKNFITBX-JOCHJYFZSA-N 462.055 5.849 0 40 JKAB COc1ccc(CCC(=O)N(c2nc(-c3ccc(C)cc3)cs2)c2cc(C)ccc2C)cc1OC 3429394 MKDYFORHYLNLAJ-UHFFFAOYSA-N 486.637 7.050 0 40 JKAB O=C(C[C@@H](C(=O)c1ccccc1)[C@@H](CC(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1 3847929 GKIGXCWKUDRFCY-VSGBNLITSA-N 474.556 6.531 0 40 JKAB biogenic COC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1CC[C@H](C(C)(C)C)C2 4142589 SCPCYYHVQJJKBA-NSHDSACASA-N 455.407 6.637 0 40 JKAB CC[C@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1 6110758 QLRKNNUKXCHFQH-SFHVURJKSA-N 460.603 6.305 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1cccc(C(F)(F)F)c1 8670873 XVTDBYUFUDSVFK-HSZRJFAPSA-N 497.542 6.063 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3C)CC2=O)cc1 8752528 ZECUXQOPQQPYPX-NRFANRHFSA-N 455.558 5.343 0 40 JKAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)nc2c1 8826052 BGNYLPBDPSUVET-UHFFFAOYSA-N 468.538 5.059 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3)nc2c1 8831948 YCZWHRZBLHKTIS-UHFFFAOYSA-N 468.597 7.683 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2Cl)CC1 8832496 AIXJSYPVZDZRMN-UHFFFAOYSA-N 472.372 5.564 0 40 JKAB O=C(NCc1ccccc1)Nc1nc(N(Cc2ccccc2)Cc2ccccc2)nc(C(F)(F)F)n1 8843193 LRHRWSWTBQIEET-UHFFFAOYSA-N 492.505 5.419 0 40 JKAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C(C)C)cc3)cs2)c1 8851003 DLBFNLHWWUHYDT-UHFFFAOYSA-N 455.605 5.187 0 40 JKAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3cc(Cl)ccc3C)cs2)c1 8851138 RKGMXMJMUVUFLK-UHFFFAOYSA-N 461.996 5.026 0 40 JKAB Cn1nc(-c2ccccc2)c(COC(=O)c2c(F)cccc2Cl)c1Oc1ccc(F)cc1 8887988 DDFXVIVCFDITBP-UHFFFAOYSA-N 454.860 6.168 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1 8901219 ADSCYSRCQICNCL-DEOSSOPVSA-N 470.598 6.016 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c(Cl)cc12 8952089 YLZWHYPNGMBLPI-UHFFFAOYSA-N 492.012 6.026 0 40 JKAB biogenic CCC(C)(C)c1ccc(OCCCC(=O)OC[C@@H]2CCCN3CCCC[C@H]23)c(C(C)(C)CC)c1 8964493 VFIRJXUWSVPBAV-JYFHCDHNSA-N 471.726 7.029 0 40 JKAB biogenic COc1ccc2cc(/C=C3\N=C(c4ccccc4)OC3=O)c(Sc3ccc(Cl)cc3)nc2c1 9044342 QYPIMTHZRKYMFT-UCQKPKSFSA-N 472.953 6.393 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 9063990 BRQJRDUYJKDMRW-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB Cc1cccc(-c2nc3c(c(SCc4ccccc4F)n2)Cc2c(CO)cnc(C)c2O3)c1 9116438 WIYAGXLAXVTFCB-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB COc1cc(NS(=O)(=O)c2ccc(C)cc2)c([C@H](c2ccccc2)c2ccc(C)o2)cc1OC 9144988 DFBYJONMLNAAAF-MHZLTWQESA-N 477.582 5.895 0 40 JKAB CN(C)C(=O)[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1Cl)c1ccccc1 9154047 RPMGKTHUKSKYPC-JOCHJYFZSA-N 463.990 5.020 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccc(Cl)cc4)nn32)cc1 9159455 FUCHBSHAJAKLRM-PQDYJZNUSA-N 485.975 5.738 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)c1 9193085 DPBIGWBSJUUGJZ-FQEVSTJZSA-N 455.272 5.692 0 40 JKAB COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)C(c3ccccc3)c3ccccc3)nc12 9274072 FZUIQSIDTRTAFW-UHFFFAOYSA-N 479.605 6.374 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OCCC(C)C)c2)c1 9280957 ZMMDBNHPWPNEAV-VWLOTQADSA-N 454.526 5.671 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@@H](C)c3nc4ccccc4n3C(F)F)c2)cc1 9317668 DYFCFEPRRIGRSD-KRWDZBQOSA-N 498.555 5.340 0 40 JKAB COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)c3ccccc3Oc3ccccc3)nc12 9402631 PXDFDWNUBRPPOA-UHFFFAOYSA-N 497.576 6.348 0 40 JKAB O=C(/C=C/c1cccs1)Nc1nc(-c2csc(NC(=O)/C=C/c3cccs3)n2)cs1 9404164 OQGXZYKSOZHZRG-KQQUZDAGSA-N 470.626 5.693 0 40 JKAB CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3OC)=NN12 9452380 GMMAWGWVQDMRHL-NRFANRHFSA-N 470.411 5.203 0 40 JKAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(Cl)cc3Cl)=NN12 9461610 XPNJTYFFDOGIAX-FQEVSTJZSA-N 495.248 6.111 0 40 JKAB CCOc1ccc(NC(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)cc1 9462748 GRWAEWBOGAIUDB-UHFFFAOYSA-N 463.506 6.277 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)C(c2ccccc2)c2ccccc2)c1 9539498 BYEVDDPIJQTKRS-UHFFFAOYSA-N 456.995 5.141 0 40 JKAB CC[C@](C)(NC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Nc1ccccc1C 9659730 NNBGAHBNUFDBGX-ZSEKCTLFSA-N 457.785 5.646 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)NCc1ccccc1Cl 9664285 BQZXIAAIZUAJTE-UHFFFAOYSA-N 461.056 5.498 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1-c1ccc(C)c(C)c1 9671494 TUNQGXFSYVHEFS-UHFFFAOYSA-N 468.557 5.435 0 40 JKAB O=C(CSc1nncn1-c1ccccc1F)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 9867295 YFEPWHVFBQNNOR-QFIPXVFZSA-N 452.942 5.058 0 40 JKAB C[C@@H](Sc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)C(=O)NC[C@@H]1CCCO1 9949597 ZXATWSPPEPUVPT-QAPCUYQASA-N 495.004 5.381 0 40 JKAB C[C@H](Sc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)C(=O)NC[C@@H]1CCCO1 9952277 ZODWPUMWGMVDMZ-CVDCTZTESA-N 478.662 5.303 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=Nc3c(-c4ccc(Cl)cc4)c(C)nn32)cc1 10075168 WCMCFBKMWCPUSH-MUUNZHRXSA-N 477.995 7.788 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)cc3)oc2cc1C 10120425 MRGOWMLNOXKCNA-UHFFFAOYSA-N 491.374 7.608 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1)c1cccc(Cl)c1 10367889 BNBVTIAMNUDXNQ-UHFFFAOYSA-N 497.831 5.543 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 10692117 XCEZGTOPPOKRDO-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)N1c1ccc(Cl)cc1 12338544 HOAKZCADPUPHQY-QHCPKHFHSA-N 489.811 6.126 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)Nc1cccc2ccccc12 12493978 SXMRHJZNDHSCFX-UHFFFAOYSA-N 466.566 5.583 0 40 JKAB CCN(CC)P(=NC(=S)Nc1ccc(C(C)(C)C)cc1)(c1ccccc1)N(CC)CC 12558747 QRDDPAMBGPOEBV-UHFFFAOYSA-N 458.656 6.721 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)Nc1ccccc1Br 12575193 XGJWRQCVIKZILT-DRXLFAFDSA-N 493.168 8.614 0 40 JKAB COc1ccc(-c2nc(C)c(C(=O)NCCCCCc3nc(-c4cccs4)no3)s2)cc1OC 12583332 XSRKKTRGXLIGIP-UHFFFAOYSA-N 498.630 5.390 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc3c(c2)CCC3)cc1 13055929 FNQKSKKWOMAGRC-UHFFFAOYSA-N 459.567 5.254 0 40 JKAB CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13065112 NAPNRVGWOBQSMO-RUZDIDTESA-N 488.611 5.215 0 40 JKAB CCOc1cc(C(=O)CCC(=O)OCc2cc(=O)oc3cc(C)c(C(C)C)cc23)ccc1O 13121024 HYTGWBGPIDSWMP-UHFFFAOYSA-N 452.503 5.035 0 40 JKAB CC(C)c1nnc2n1N[C@H](c1ccc(F)cc1)[C@H](C(=O)c1ccc(C3CCCCC3)cc1)S2 13150398 VWPLVMRPXSUWIV-ISKFKSNPSA-N 464.610 6.230 0 40 JKAB CCN(CC)C(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2sc3c(c12)CCCC3 13510554 XVNZCSATQYEUHA-UHFFFAOYSA-N 469.720 5.998 0 40 JKAB COc1ccc(Br)cc1-c1nc(-c2ccccc2)c(-c2ccc(Br)cc2)[nH]1 13564461 NPGSQDBMTUETAW-UHFFFAOYSA-N 484.191 6.944 0 40 JKAB CN(c1ccc2sc(C(=O)N3CCCCC3)cc2c1)S(=O)(=O)c1ccc(Br)cc1 13584541 IKXBJZYOWAESHT-UHFFFAOYSA-N 493.448 5.115 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)ccc1NC(=O)c1cccs1 14276026 MLXISMABAZMQNC-UHFFFAOYSA-N 480.398 5.443 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(F)c1F 14278784 REPGFFUMKNPCPB-UHFFFAOYSA-N 474.454 6.054 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4ccccc4n3CCOC)cs2)cc1OC 15087918 SZELXVZFDXRWAC-UHFFFAOYSA-N 455.605 5.506 0 40 JKAB O[C@@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCC(c2nc3ccccc3s2)CC1 15346609 OJGYIUXGMDNGIG-XMMPIXPASA-N 494.607 5.921 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2-n2cccc2)c1 15881978 PPLAMRJAEWRSCN-UHFFFAOYSA-N 474.373 5.104 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CC[C@]5(O)CCCC[C@H]5C4)c(C)c3cc2c1-c1ccccc1 15954584 KIBAFRAWLLRTNG-WKRVVKTRSA-N 499.607 5.909 0 40 JKAB biogenic COc1ccc(/C=C/C(=O)Nc2ccc(Br)c(NC(=O)c3ccccc3)c2)cc1 16215859 CRKSMRQSOONZMH-NTEUORMPSA-N 451.320 5.362 0 40 JKAB CCOc1cc(CNCc2ccccc2Cl)cc(Br)c1OCc1ccccc1F 16688734 WSSDEQUBMMPJDL-UHFFFAOYSA-N 478.789 6.509 0 40 JKAB O=C(/N=c1\sn(-c2ccc(Cl)cc2)nc1C(=O)N1CCCCC1)c1ccc(Cl)cc1Cl 16957263 KMUQHQFQMABNHL-QQTULTPQSA-N 495.819 5.261 0 40 JKAB C[C@@H](COc1cc(Cl)c(Cl)cc1Cl)OC(=O)COc1ccc(Cl)cc1Cl 16968792 ZDOHXWQZXXNHNQ-VIFPVBQESA-N 458.552 6.343 0 40 JKAB CC1CCN(c2ccc(-c3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3)nn2)CC1 17246095 HNALKKVXMANNCI-UHFFFAOYSA-N 476.524 5.200 0 40 JKAB O=c1/c(=C\c2ccc(-c3ccc(F)cc3)o2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 18193046 XVAJYHGUQOPGNR-JJIBRWJFSA-N 464.521 6.037 0 40 JKAB c1ccc2c(c1)CCc1ccccc1C2N1CCN(C2c3ccccc3CCc3ccccc32)CC1 19369532 WWKJCJZKWITBJM-UHFFFAOYSA-N 470.660 6.380 0 40 JKAB Clc1ccc(-c2nnc(CSc3nc(-c4ccc(Br)cc4)n[nH]3)o2)c(Cl)c1 19927920 RPJXHENUKBRMQP-UHFFFAOYSA-N 483.178 5.883 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2ccccc2Cl)cc1 20048633 JGIWPROMNREARJ-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 20151129 NGXRDIZUSHZSBB-XBXARRHUSA-N 488.754 7.311 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cccc(Cl)c2)cc1 20235412 XTWMLMYHOARERA-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(I)cc4)ccc3o2)cc1 20411184 MOJODHLBLVRXFK-UHFFFAOYSA-N 482.321 6.475 0 40 JKAB Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1 20412613 DPNQXMYDKIYJMM-UHFFFAOYSA-N 498.838 5.277 0 40 JKAB CN(C(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1)C1CCCCC1 20450705 PSARGJZKFCNRJH-UHFFFAOYSA-N 469.434 5.364 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3F)cc2Cl)cc1 20454420 DUDBPJFUFJSRSK-UHFFFAOYSA-N 497.773 5.603 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)Nc5cccc(F)c5)cc4s3)cc(=O)n2o1 21156246 JDZMKFZTKUFBIZ-UHFFFAOYSA-N 481.534 5.281 0 40 JKAB CN(C(=O)COC(=O)c1csc(-c2ccsc2)n1)[C@]1(c2ccccc2Cl)CCCCC1=O 21738928 ZQPVWHGGBNIIJU-QHCPKHFHSA-N 489.018 5.179 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1 21937130 MJGSJPORRVVGAU-PKTZIBPZSA-N 468.582 5.038 0 40 JKAB COc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccccc1 22073788 UPTXNEMQTCWWLX-UHFFFAOYSA-N 456.424 5.951 0 40 JKAB CCOc1cc(CNC(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccccc1F 22076274 DDCUNEXSIAINAK-UHFFFAOYSA-N 466.435 6.870 0 40 JKAB S=c1[nH]nc(-c2ccccc2)n1NCc1cc(Cl)ccc1OCc1ccccc1Cl 22110228 WRFJIJLVBJEKPK-UHFFFAOYSA-N 457.386 6.237 0 40 JKAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 22534722 MNVISURZKPEKQJ-MRXNPFEDSA-N 458.967 5.109 0 40 JKAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(NC(=O)/C=C/c3cccs3)c2)c1 25422953 UQMKOSYHGKHYPD-CSKARUKUSA-N 477.405 5.272 0 40 JKAB O=c1/c(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)sc2nc(/C=C/c3ccccc3)nn12 27022431 LNAPKYUZCXSLBN-VIVFWABWSA-N 466.349 5.436 0 40 JKAB COc1ccccc1CN(Cc1cccs1)C(=O)Cn1c(C(F)(F)F)nc2ccccc21 30476780 CNGWWHLLMDTXGL-UHFFFAOYSA-N 459.493 5.354 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2cc(C)ccc2C)cc1 30751606 QITCXPCKMVOVKL-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(Oc2ccccc2)cc1 32731759 RPBCHAUXEDWXBX-UHFFFAOYSA-N 499.489 5.291 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccccc4)sc3c2)cc1Cl 33018876 OZKAWXCZJBHLPL-UHFFFAOYSA-N 497.045 6.311 0 40 JKAB CCOC(=O)c1c(Nc2ccc(OC)cc2)sc2c(-c3ccccc3)c3c(N)n[nH]c3nc12 33586188 FMNUVVYHSQWQSM-UHFFFAOYSA-N 459.531 5.351 0 40 JKAB C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc(OC(F)(F)F)cc3)C[C@H]12 35678801 FXBIRHRIYHYRSO-PNDCQVOQSA-N 460.536 6.471 0 40 JKAB COc1ccc(-c2csc(C(=O)Nc3ccc(NC(=O)c4ccco4)cc3)c2-n2cccc2)cc1 38654679 VHJLHZYRICWIIY-UHFFFAOYSA-N 483.549 6.312 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 38753301 OQTRUURILLMHEM-RUZDIDTESA-N 466.603 5.517 0 40 JKAB C[C@H]1CC[C@H](C)N1[C@@H]1CCCN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)C1 40149320 UHEKSDAEVXTPOK-SLFFLAALSA-N 497.734 5.094 0 40 JKAB Cc1ccc([C@@H](C)N(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)s1 40155952 NOARWEUSOLFTOR-MRXNPFEDSA-N 455.045 5.108 0 40 JKAB Cc1ccc([C@@H](NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)c2ccccc2)cc1 44842886 QFHBLJPYEXXTGX-MHZLTWQESA-N 464.631 5.064 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(Br)cc3)c2)cc1 44885407 GAIYHGCZSYADFM-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(OC)cc1 44901784 DXRGVKZVONAPAN-RPLLCQBOSA-N 460.599 5.351 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccsc3c2=O)c(C)c1 57488537 FEIZEJANTCSTIF-UHFFFAOYSA-N 463.628 5.918 0 40 JKAB CSc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1 59678024 ITRGRYDDUQIEBV-MKWGYRPRSA-N 484.621 5.180 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(O)cc2)cc(Br)c1OCc1ccc(C)cc1 62715545 WCYWZMAURLNFLN-KPKJPENVSA-N 468.347 5.703 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 62715903 FYLDOMZDIPJLFK-UDFXALJUSA-N 494.385 5.162 0 40 JKAB O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)[C@@H]1CCCN(Cc2cccnc2)C1 69653694 DLHFYUFBZLQSKR-QGZVFWFLSA-N 461.418 5.286 0 40 JKAB O=C(CSc1nccc(-c2ncc(C(F)(F)F)cc2Cl)n1)Nc1ccc(Cl)cc1 91695753 RNOFJAVFIZYBNA-UHFFFAOYSA-N 459.280 5.595 0 40 JKAB COc1ccc(-c2c/c(=N\c3ccccc3N)c3cc(Br)ccc3o2)cc1OC 95482118 HOQHUSYXLLAYIJ-LGUFXXKBSA-N 451.320 5.694 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3cccc(OC)c3OC)C2)c(OC)c1 95945108 NYEGNEAJIUKCES-JOCHJYFZSA-N 480.948 5.366 0 40 JKAB O=C1Oc2ccc(Br)cc2[C@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(Cl)cc3)[C@H]12 96306210 GOJZXZLIRGABBS-KFWWJZLASA-N 480.792 5.366 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1)c1cccs1 96398681 MFDPXYFFGCZQOX-UHZPEFORSA-N 492.547 6.006 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccc(C)cc4N(C(C)=O)[C@@H](c4ccc(F)cc4)C3=C(O)C2)cc1 100427150 DIXLXEQBUVYAEO-PBBNMVCDSA-N 470.544 6.713 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc1 100567746 YJSCQNQNWZNVRD-NXPNQGMMSA-N 489.997 5.036 0 40 JKAB O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccc2ccccc2c1 106118710 LOKODHXGKVLGKZ-UHFFFAOYSA-N 485.952 5.421 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1OC 106700523 BFHCNUBFOFHFNA-CFFVULROSA-N 466.386 6.416 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 106970950 SLOOMHMQXMEZPP-UHFFFAOYSA-N 471.211 7.808 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3nc(-c4cccc5ccccc45)cs3)o2)cc1C 107603532 RPRUPTBTUBPQFD-UHFFFAOYSA-N 483.618 6.967 0 40 JKAB C[C@H](NC(=O)Cc1ccc(Cl)cc1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 109112836 LXCVDXQOJYUZGB-AVRWGWEMSA-N 472.029 5.151 0 40 JKAB O=C(NC[C@H]1CCCO1)c1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 138618068 QGBNSSRWGDMKBP-SECBINFHSA-N 488.154 5.010 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(F)cccc1Cl 223091419 DXEMKKHHINTVJA-HOTGVXAUSA-N 468.997 5.183 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 223194388 PHQPKRQMWQMOKK-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(F)cccc1Cl 223369681 PGMLOCKZJHKIIE-KDYSTLNUSA-N 495.038 5.885 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1C 223405525 YIUQSDLBQPPEHS-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB Cc1cccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223805187 KGXRPNKQOFBACL-HXUWFJFHSA-N 457.014 5.284 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 223820501 SSMDGIUBFSMKRL-LJQANCHMSA-N 464.993 5.348 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 223854241 XMNODUKFSPZCQN-OAQYLSRUSA-N 487.830 6.052 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223876140 BSZSUODGWMXYGC-RPWUZVMVSA-N 471.538 5.231 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1 224140025 QAKIEKRBSJJSBX-MUUNZHRXSA-N 472.629 5.157 0 40 JKAB COc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1COc1ccc(C(C)(C)C)cc1 224188477 MOVNKUFAWNMFIE-GOSISDBHSA-N 451.994 6.716 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)cc1 224406996 JVDUONYHHDRYIP-LOSJGSFVSA-N 457.578 5.255 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224448137 VMDAAJXCUFRXQY-BJKOFHAPSA-N 463.965 6.620 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 224488141 VASJLXOXLCTSQO-HSZRJFAPSA-N 477.432 5.547 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2cccnc2)c1C 224557266 VREBJHSTSSGPGQ-UIOOFZCWSA-N 469.614 5.129 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C)ccc2C)cc1 224859013 OTEVJAWQFFHPLX-UHFFFAOYSA-N 492.519 5.344 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224872648 ICPKUYUXSCXOKQ-AREMUKBSSA-N 479.020 5.192 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c2ccccc2O1 225065155 IVYJUULREXNZRW-QFIPXVFZSA-N 499.032 5.953 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 225134964 DVXCYUKBHSMBQD-JKSUJKDBSA-N 453.435 5.418 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1C 225154686 YWQYELSEIYQINC-CLJLJLNGSA-N 473.646 5.832 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 225216982 DPUPPOAGBYTWNV-VWLOTQADSA-N 482.640 5.758 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl 225227214 LLMCJDFUGNHSMI-QGZVFWFLSA-N 479.846 5.369 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 225300023 NSTIZTCDRIDAGF-IBGZPJMESA-N 471.812 5.359 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 225341764 WYOZBSRXUWLFMV-DEOSSOPVSA-N 457.014 5.147 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1 225343158 UIIVKIOJDPSZOK-HHHXNRCGSA-N 496.648 5.119 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)cc1 225349932 CGVOIYJVZFZCPT-FTJBHMTQSA-N 460.647 6.353 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 225354578 KCEDFRPKISIEEF-LJQANCHMSA-N 471.812 5.359 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 225370539 BHQFLILJTHXOEJ-LJAQVGFWSA-N 470.657 5.711 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(OC)cc1 225426819 GWSAPSHPBVBEQH-MHZLTWQESA-N 493.047 5.448 0 40 JKAB Cc1cccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3Cl)n2)c1 225536263 SWMMRDMFUJIPSH-UHFFFAOYSA-N 474.973 5.749 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225572657 YLSVLUUDQGKNCP-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)c1 225656930 VVEDDLHPBSGHQV-CLJLJLNGSA-N 473.646 5.308 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 225687969 FENDIIADCLIKBB-WZONZLPQSA-N 493.475 6.020 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 225697176 BLYYVTDEDYNSMM-WZONZLPQSA-N 495.516 6.257 0 40 JKAB CCOc1ccc([C@@H](C)NC(=S)Nc2ccc(Br)c(Cl)c2)cc1OCC 225750594 WQHQKRQYGQOFQI-GFCCVEGCSA-N 457.821 5.948 0 40 JKAB Cc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225755606 NHDXSMSFDFXFMK-GDLZYMKVSA-N 486.656 5.566 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257249220 JHIBRXHHEXWCKQ-NRFANRHFSA-N 465.525 5.953 0 40 JKAB O=C(O)COc1ccc(Cl)cc1-c1cc(-c2ccc(Cl)cc2)n(CCc2ccccc2)n1 257261407 LHDOXCYGPKFEKQ-UHFFFAOYSA-N 467.352 6.230 0 40 JKAB O=C(O)c1cc(Cl)ccc1OCC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1F 257270280 MTNAYHVLFXVYEU-UHFFFAOYSA-N 480.923 5.309 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)NC(=O)c2ccc3c(c2)CC[C@@](C)(Cc2ccccc2)O3)cc1 257287154 POTDPWAURLQIEV-NDEPHWFRSA-N 477.626 5.429 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(C(C)C)ccc2OCC(=O)O)C1 257303724 SILMMCIOPQMXEN-ARNLJNQMSA-N 459.970 5.414 0 40 JKAB Cc1ccsc1CN1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 257340277 ZFHULBFGWGYVLA-UHFFFAOYSA-N 462.659 5.766 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cccc(Cl)c1 408556674 IZZNHXMFQKDALN-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C(=O)NC1CCCCC1 408558278 QEXFIMMFLGVXOA-UHFFFAOYSA-N 478.614 5.437 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 408597101 VUPQXYARRJUACR-UHFFFAOYSA-N 487.412 6.068 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Br)c3ccccc23)nnc1-c1ccccc1 408600086 UCGGCJBJROSSAW-UHFFFAOYSA-N 453.365 5.129 0 40 JKAB CCCOc1c(I)cc(CNc2ccc(Br)cc2C)cc1OC 408609214 MGYIPUZXAYWUFK-UHFFFAOYSA-N 490.179 5.772 0 40 JKAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NC1CCCCCCC1 408628457 XQFLOGFRIOFZCE-UHFFFAOYSA-N 469.434 5.418 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408641898 LGTZYHUQRVQDSM-SECBINFHSA-N 451.659 5.657 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc(Cl)c3)cc2)cc1C 408647537 UOEFAXKCKRALPG-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2ccc(F)cc2)cc1 408696863 FJIFPRNZUXEUBV-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cc(C)ccc3C)nn2-c2ccc(Cl)c(Cl)c2)c1 408697215 GCUIOXMQYXXXBE-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3ccc(F)cc3)S(C)(=O)=O)ccc21 408702851 IIMAEYDMBRIURG-UHFFFAOYSA-N 467.566 5.138 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(C)cc3C)cc2-c2ccc(-c3ccccc3)cc2)cc1 408727324 VVLNVXKRVXYXFZ-UHFFFAOYSA-N 457.577 7.384 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)O)cc3s2)c1 408751025 VMSBYLGZMOPGIM-ZWKOTPCHSA-N 483.615 5.165 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 409000367 VZDDGJAMVJKYFW-QHCPKHFHSA-N 480.948 5.015 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1c(Cl)cccc1Cl 409002894 CDCJSFUHQCSENN-UHFFFAOYSA-N 459.370 5.095 0 40 JKAB Cc1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1Cl 409014301 WZWKKJDKTHZHDU-BKUYFWCQSA-N 465.962 5.423 0 40 JKAB O=C(CN1C(=O)N/C(=C\c2ccc(Sc3ccc(Cl)cc3)s2)C1=O)Nc1ccc(F)cc1 409017775 HKBOOZDLPJSXEP-WQRHYEAKSA-N 487.965 5.223 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409069477 JDMASHMKMSSTHB-NJDFMEINSA-N 496.368 5.179 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc3ccccc3c2)cc1 409095492 HXNBGILCQXFUDU-UHFFFAOYSA-N 451.595 6.702 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O 409100591 VDMTYMNQJMJHJY-YVLHZVERSA-N 451.331 5.067 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(C)cc3C)n(-c3ccc(F)cc3)c(=O)c2c1C 409117246 NUXVZQLUMSKLGF-UHFFFAOYSA-N 495.645 6.195 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)ccc1OCc1ccc(Cl)cc1Cl 409119801 QWKKPEDNJPRGFS-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccccc1F 409127196 QHVBOCXMWLLQHH-BUVRLJJBSA-N 469.578 6.420 0 40 JKAB CC(C)Oc1ccc(OCCn2cc(/C=C3\SC(=O)N(c4ccccc4)C3=O)c3ccccc32)cc1 409134651 OZHUFXIDPZJALJ-IMRQLAEWSA-N 498.604 6.748 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 409171972 GADYRQUSACBWFC-UHFFFAOYSA-N 485.049 5.916 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409199678 CPLRPSOYQYICSF-RGVLZGJSSA-N 494.396 5.952 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N1c1cccc(Cl)c1 409209894 JQOMDCJPKMOSBI-VCHYOVAHSA-N 495.181 7.257 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C 409346651 OBEKEBMSWNRVOK-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Br)cc2)n1C 409356954 OVPUFBAKQZPQCL-GFCCVEGCSA-N 465.804 5.014 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3C)n2CC)cc1 409362128 RZSKZRVNWFVJQJ-UHFFFAOYSA-N 460.603 5.632 0 40 JKAB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)c3ccccc32)o1 409391638 JANIDAYEFIZZJR-FMCGGJTJSA-N 490.512 5.445 0 40 JKAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)Nc3cccc(OCc4cscn4)c3)c12 505060983 ICWNOVHBNVAAFH-UHFFFAOYSA-N 461.572 5.293 0 40 JKAB COc1cc(O)c(C(=O)OCc2ccc(Br)cc2)c(/C=C/CNC(=O)OC(C)(C)C)c1 575363231 PZCOODTUUFZETQ-AATRIKPKSA-N 492.366 5.058 0 40 JKAB COc1ccc(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)cc1OC(C)C 643562507 OBEZSVIRBJDEFW-UHFFFAOYSA-N 494.676 5.328 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2ccccc2C)Cc2cc(-c3cncnc3)ccc21 643563325 PSAKTQDFWYJVFW-UHFFFAOYSA-N 472.633 5.398 0 40 JKAB Cc1ccccc1OCC(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582218 WEXRDQJBATUSCX-NDEPHWFRSA-N 492.619 6.018 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3n2)c(OC)c1 673140 NQEOUKFRQPWMNZ-UHFFFAOYSA-N 453.325 6.478 0 40 JKAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Br)cc4)c3N2)c1 676211 XQCNQWJKGXKCTR-MSOLQXFVSA-N 495.299 5.567 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C)cc2)cc1 832523 PXIAHUHXNOGUNW-UHFFFAOYSA-N 472.570 5.088 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(Cl)cc23)c1 877992 QXMWSDWGGUZTGL-UHFFFAOYSA-N 465.962 5.698 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 884454 JZOUHHRSMCLJHX-SFHVURJKSA-N 461.656 5.790 0 40 JKAB COc1cc2cc(C)c(SCC(=O)N3c4ccccc4Sc4ccccc43)nc2cc1OC 928292 RGKOQIXFAJMISA-UHFFFAOYSA-N 474.607 6.482 0 40 JKAB COc1ccc(CCn2c(Cc3ccccc3)nnc2SCC(=O)c2ccccc2)cc1OC 929916 ZOSRVESSUSLUSM-UHFFFAOYSA-N 473.598 5.104 0 40 JKAB COc1ccc(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3ccccc3OC)cc2)cc1Cl 937775 RNKGBWLXDLSXSG-OAHLLOKOSA-N 454.910 5.016 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2F)c(OCC)cc1NC(=O)Nc1ccccc1Cl 1324517 YREDBQABNKSJRB-UHFFFAOYSA-N 471.916 6.173 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)Cc1cccs1 1331571 XZBPBPFKWDBNCB-SANMLTNESA-N 458.583 5.279 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3cccc(Cl)c3)cc2c1 1353260 YNOJDTXRNVFYNR-UHFFFAOYSA-N 475.932 5.453 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1sccc1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 1393238 TZBYUDMIHJFKPN-UHFFFAOYSA-N 462.326 5.559 0 40 JKAB COc1ccc(-c2coc3c4c(c(CC=C(C)C)c(OC)c3c2=O)OC(C)(C)C=C4)cc1OC 1583704 NAKWYKQVLYVZRZ-UHFFFAOYSA-N 462.542 6.179 0 40 JKAB in-vitro O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1 1746582 YTMQDZNCKOSUMA-UHFFFAOYSA-N 490.239 7.145 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOCCOc1c(Cl)cccc1Cl 1791647 LEOWDKPNTCURMZ-UHFFFAOYSA-N 489.786 6.119 0 40 JKAB O=c1oc2ccc(Br)cc2cc1-c1csc(Nc2cccc(C(F)(F)F)c2)n1 2063637 VWFNMCSMCIVOAK-UHFFFAOYSA-N 467.266 6.441 0 40 JKAB COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(cc(OC(=O)C(C)C)c4ccccc34)O2)cc1 2145317 HEEZXFBKYSTDAX-UHFFFAOYSA-N 480.560 6.768 0 40 JKAB biogenic CCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 2198570 HTQPBYJCKLPMDF-UHFFFAOYSA-N 496.976 5.394 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 2205542 LHAROLZMZAXVMQ-UHFFFAOYSA-N 464.934 5.047 0 40 JKAB Brc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2cccnc2)cc1 2259898 HBQYDPYMYVIBHP-UHFFFAOYSA-N 473.399 6.537 0 40 JKAB Cc1ccc(NC(=O)c2nn3c(c2Br)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1C 2302268 SAUBZRNLZZIXIK-UKRRQHHQSA-N 499.356 6.237 0 40 JKAB CCCCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 2314291 QHVSJNIEKXSQRB-UHFFFAOYSA-N 468.648 5.537 0 40 JKAB Clc1ccc(-c2nnc3c4cnn(-c5ccc(Cl)c(Cl)c5)c4ncn23)c(Cl)c1 2393270 FYJHJOKEPCGMPU-UHFFFAOYSA-N 450.116 5.744 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nc2sc3c(c2c1=O)CCCC3 2395763 HTRZICOVBKZVJO-UHFFFAOYSA-N 491.638 5.184 0 40 JKAB CCCc1nc2sc3c(N4CCC(Cc5ccccc5)CC4)nc(SC)nc3c2c2c1CCC2 2403041 UMOZGYLMCSVJBR-UHFFFAOYSA-N 488.726 6.862 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2c(C)ccc(C)c2C)cc1 2422571 HBBFPZSEMBKYFA-UHFFFAOYSA-N 470.613 6.637 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)cc1 2431552 WTQKQOUOQPQZQQ-UHFFFAOYSA-N 468.966 5.369 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2cccc(C)c2)cc1 2447048 SRINDFIFVCFZON-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB O=C(NC(=S)Nc1ccccc1C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)cc1 2551732 OFHGERNMNVYFFB-UHFFFAOYSA-N 451.551 5.733 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(Cl)c(Cl)ccc4s3)cc2)C1 2723863 OCBHGZLQIXPLPT-CHWSQXEVSA-N 498.457 5.522 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)Oc1ccc2oc(-c3ccco3)cc(=O)c2c1 2888826 RRNMZRHIDQEWTI-UHFFFAOYSA-N 459.281 6.124 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)c(Cl)c4)cc3N2)cc1OC 3012047 ZCFAKBWQFZNPHL-OXQOHEQNSA-N 494.901 5.775 0 40 JKAB O=C(CSc1cccc2cccc(Cl)c12)OCC(=O)N1c2ccccc2Sc2ccccc21 3233194 CKMXDJJLWPIVQU-UHFFFAOYSA-N 492.021 6.958 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 3272147 NZQIOESDUUWLRL-UHFFFAOYSA-N 485.451 6.252 0 40 JKAB COc1ccc(-c2nc(COC(=O)/C=C/c3c(C)nn(-c4ccccc4)c3C)cs2)cc1OC 3407669 YNIFLTYWIZIGEL-ACCUITESSA-N 475.570 5.386 0 40 JKAB CC(C)(C)[C@@H]1CC[C@@H]2c3c([nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2C1 5957645 IKTVSAXCEBKIPT-XQBYNGGISA-N 470.569 5.699 0 40 JKAB COc1cc(C(=O)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)cc(OC)c1OC 6906178 BPSMLNVBRUPZBK-UHFFFAOYSA-N 473.312 6.080 0 40 JKAB Cc1cc(OCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)ccc1Cl 8426106 WMIJXIDBXLOAES-UHFFFAOYSA-N 497.063 8.339 0 40 JKAB CCOc1cc(C(=O)Nc2nc(-c3cccc4ccccc34)cs2)cc(OCC)c1OCC 8431061 SXPMIWGUQGWXSR-UHFFFAOYSA-N 462.571 6.412 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C\c1cc(Br)ccc1OCc1ccccc1Cl 8453090 XYRFPLMTILOKIJ-MOSHPQCFSA-N 468.734 6.026 0 40 JKAB COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2s1 8673763 QNQRYSAVDUFUPE-UHFFFAOYSA-N 494.594 5.765 0 40 JKAB Cn1c(C[S@](=O)Cc2c(Cl)cccc2Cl)nnc1SCc1ccc(Cl)cc1 8677834 QOKXBHZYAFQESF-MHZLTWQESA-N 460.839 5.517 0 40 JKAB C[C@H](OC(=O)[C@H](C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)C(=O)c1ccccc1 8722587 PWDYWATWTAKUQG-IUCAKERBSA-N 489.138 5.099 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(c3ccccc3)=NN2c2ccccc2)S1 8817626 OJJJVJOEJBHYPI-AREMUKBSSA-N 473.623 6.261 0 40 JKAB Cc1cccc(OCc2c(C(=O)Nc3ncc(Cc4ccccc4)s3)oc3ccccc23)c1 8818924 BGPJYFJFTUQVCV-UHFFFAOYSA-N 454.551 6.620 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)n1 8846126 LHMVVTHPZCIVQD-FQEVSTJZSA-N 455.272 5.692 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3c(C)c(C)cc(C)c3C)CC2=O)c1 8871412 ZRQVYQZINXZYGE-QFIPXVFZSA-N 453.586 5.847 0 40 JKAB CCOc1cc(C(=O)Nc2cc3nn(-c4ccc(CC)cc4)nc3cc2C)cc(OCC)c1OCC 8900262 GXOLPZNAUSGKSG-UHFFFAOYSA-N 488.588 5.740 0 40 JKAB C[C@H]1CCCCN1CCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 8919218 RXKMCOTXGAOQOZ-HNNXBMFYSA-N 490.467 5.455 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](CC3CCCCC3)N1C(SCc1cc(C)ccc1C)=N2 8925861 RXTKJFVRLSUTBC-HSZRJFAPSA-N 491.657 6.183 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 8951737 BAEVSGWXOYUOHD-XMMPIXPASA-N 497.572 6.298 0 40 JKAB CCOc1ccc(-c2nc(COC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)cs2)cc1 9396669 GAASGXAAMIXLFZ-UHFFFAOYSA-N 462.527 5.720 0 40 JKAB CCC(=O)N(c1nnc(SCc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)s1)C1CC1 9461664 SLCMMQAUZPDAMR-UHFFFAOYSA-N 491.642 5.597 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N(Cc1ccco1)C1=CCCCC1 9516890 UKNVDGITUNIYHZ-UHFFFAOYSA-N 485.613 5.560 0 40 JKAB Fc1ccc(OCc2nc(CSc3nnc(-c4ccccc4F)n3C3CC3)cs2)cc1 9548563 IMLVVMPDXIOGMN-UHFFFAOYSA-N 456.543 5.886 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)c3c(C)[nH]c4ccccc34)n2C[C@H]2CCCO2)cc1 9579108 RYQGOBFETGBGPA-FXAWDEMLSA-N 476.602 5.286 0 40 JKAB CCN(C(=O)c1cc(OC)ccc1Br)c1nc(-c2ccc(Br)cc2)cs1 9606792 JUUAPKJWRIKNMM-UHFFFAOYSA-N 496.224 6.010 0 40 JKAB CCn1c(S[C@@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1ccccc1 9632926 RQLFFXRDPXBPEG-INIZCTEOSA-N 472.570 5.992 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(Cl)cc4)c3)nc2c1 9846188 DQARZYHBKALXHU-UHFFFAOYSA-N 484.408 7.052 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C(C)C)cc3)c3ccc(CC)cc3c2=O)cc1 9855913 DFEMLSIUHRAJNF-UHFFFAOYSA-N 480.608 6.119 0 40 JKAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1cccc(Cl)c1 9855925 PSDDAMBLNHCXCM-UHFFFAOYSA-N 458.945 5.395 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2)n1 9988003 APDNHGTXMMWMGK-VAWYXSNFSA-N 493.614 5.391 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 10111849 WPVSLHVIDLGPOE-QFIPXVFZSA-N 492.685 5.928 0 40 JKAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1 10324126 HNTBAVZEJAPVEP-HXUWFJFHSA-N 468.644 5.389 0 40 JKAB CCCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2cccc3ccccc23)n1 11854763 IFRLRTFGRKYAIW-UHFFFAOYSA-N 455.543 5.042 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)Nc4ccc(C)c(C)c4)sc3n2)cc1 12249968 WBUZZSKRJBQUGI-UHFFFAOYSA-N 477.633 7.698 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)NCc2ccco2)cc1 12415423 ZLVIRNSBJINFCQ-UHFFFAOYSA-N 466.584 5.072 0 40 JKAB Cc1ccc(C)c(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1 12483367 BKUZEFLVACWPEN-HHHXNRCGSA-N 460.643 6.131 0 40 JKAB C[C@H](Sc1nnc(CNc2cccc(Cl)c2)n1CCc1ccccc1)C(=O)Nc1ccccc1 12496390 MNDDROLMQJDITE-IBGZPJMESA-N 492.048 5.906 0 40 JKAB COC(=O)c1ccc(CN(C)Cn2nc(Nc3cccc(Br)c3)sc2=S)cc1 12528346 ULINZDSJCQMGII-UHFFFAOYSA-N 479.425 5.056 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)C12CC3CC(CC(C3)C1)C2 12565756 RCHQBICTMJMQKL-BBXRDKHSSA-N 475.633 6.249 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12 12583066 PUBPLPYDOQGALM-PMACEKPBSA-N 452.554 6.001 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc([C@@H](C)CC)cc1 12650492 UTXAEQVNMCLBRF-FQEVSTJZSA-N 498.668 6.821 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)c2c1 12895428 HPVFLQGKBZPAHU-UHFFFAOYSA-N 452.510 5.231 0 40 JKAB biogenic Cc1ccc(-c2c(C)sc3nc(CSc4ncc(-c5ccc(F)cc5)o4)[nH]c(=O)c23)cc1 12901544 KOEIKCPUWXJLKJ-UHFFFAOYSA-N 463.559 6.355 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2cccc(Br)c2)s1 13002096 QBUWOLOWLKTGHW-DHDCSXOGSA-N 452.736 5.107 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13064594 DONVLAFTYGMZPC-VWLOTQADSA-N 462.642 5.533 0 40 JKAB O=C(NC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccc(Cl)cc2Cl)c1 13074094 OZWKNLXHMCNUPP-UHFFFAOYSA-N 475.825 5.188 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 13498072 COAHMIJRCUJRPB-VWLOTQADSA-N 468.569 5.398 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499575 CYPSAXRFPDSUPS-AREMUKBSSA-N 488.636 5.773 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)Nc3cccc(Cl)c3)cnc2n1Cc1ccccc1OC 13500051 CAJGUAFGOMZCBX-UHFFFAOYSA-N 477.996 6.437 0 40 JKAB O=C1/C(=C\c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc2N1Cc1ccccc1 13511335 UFXYQECFGBHXSE-PLRJNAJWSA-N 455.517 5.473 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(N(CC)S(=O)(=O)c4ccc(C)cc4)ccc3s2)cc1 13609959 AFVJSUCSOVSPKH-UHFFFAOYSA-N 478.639 6.240 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 13669125 BYJFVGLXTCXHFN-NDEPHWFRSA-N 474.626 5.222 0 40 JKAB CCCCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 13679225 RRUBFXJLOWFXEP-GOSISDBHSA-N 483.461 5.517 0 40 JKAB CC[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714483 JIJPZPBHHONAGU-MRXNPFEDSA-N 469.312 5.196 0 40 JKAB CCCCN(CCCC)c1nc(SC)nc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 13770988 NJTLAJXYSXLPOQ-UHFFFAOYSA-N 476.715 7.524 0 40 JKAB O=c1c(Cl)c(N[C@@H](c2ccccc2)c2cccs2)cnn1-c1ccc(C(F)(F)F)cn1 14094248 AJDGICRRQKXEON-IBGZPJMESA-N 462.884 5.563 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Br)cc3n2)c(C)c1 14278554 DMNRKWNQCAKUQP-UHFFFAOYSA-N 492.421 5.898 0 40 JKAB COc1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)/C=C/c3cccs3)CCC(C)CC2)cc1 14360267 YUKDCXQXOKDGSX-CCEZHUSRSA-N 488.653 6.386 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3Cl)n2)cc1OC 15227713 LIRPOLPPCIYPSN-VMPITWQZSA-N 494.425 5.661 0 40 JKAB COc1cccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)c1 15860667 BKEFUZXQFAQXJE-UHFFFAOYSA-N 477.586 6.320 0 40 JKAB CCOc1ccccc1N1C(=O)C(c2ccccc2)=C(c2nc3ccccc3s2)[C@H]1NC(C)=O 15913872 PPEDONMYLLRKAI-VWLOTQADSA-N 469.566 5.115 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNCCc2c[nH]c3ccccc23)cc1 16525336 VADGRZDHDQFMLT-UHFFFAOYSA-N 469.810 6.495 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4cc(Br)ccc4OC)c3)nc2c1 16610773 XDWAJYWJOUORMS-OAHLLOKOSA-N 479.374 7.032 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)c3)nc2c1 16611087 IZGKHROVCUAUEY-AWEZNQCLSA-N 498.435 7.442 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2c[nH]c3ccccc23)c1 16960646 LVQDBCNUFRQIQR-UHFFFAOYSA-N 489.988 5.808 0 40 JKAB C[C@@H]1CCCN(c2ccc3cccc(OCC(=O)Nc4ccc(Br)cc4)c3n2)C1 17245554 JPHZVJMSDZYECA-MRXNPFEDSA-N 454.368 5.251 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(CC)cc4)[C@H]3C2=O)cc1 18118936 ZFEIGZFMWSEKRO-CYXNTTPDSA-N 456.542 5.089 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 20235257 OUBAAEXBZZCDAI-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB CC/C(NCCC(c1ccccc1)c1ccccc1)=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O 20327115 NBSIFAFFMWLLEO-QPLCGJKRSA-N 467.569 5.054 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(Cl)ccc4OC)cc3)CC2)cc1 20528817 FKXPVXZFOKSJJI-UHFFFAOYSA-N 477.992 5.126 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3n2)cc1 20610684 PFKAJMCXSGWKON-UHFFFAOYSA-N 455.345 5.868 0 40 JKAB C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 22248976 BVYWAGUMKOVGNU-SNVBAGLBSA-N 490.557 6.528 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 22533380 CIJDQAXZKGHPCP-RUZDIDTESA-N 485.049 5.823 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Cl)cc1-c1nc2ccccc2s1 22821235 MYIUJQVPTFZTMX-IZZDOVSWSA-N 499.817 7.040 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1C(=O)N1CCCC1 26115248 KNHHLLCXURMYOO-UHFFFAOYSA-N 484.668 5.597 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)Cc2noc3ccccc23)c1C(=O)N1CCCCC1 28248476 KHIFRFSADSBHIE-UHFFFAOYSA-N 459.571 5.672 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccccc4Cl)ccc3o2)cc1C 32116715 SPRXUHRIDIHYPW-UHFFFAOYSA-N 465.962 5.657 0 40 JKAB CCOc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2cc3c(cc2OCC)C[C@H](C)O3)cc1 32857743 VIIZVWWGJAESCP-SFHVURJKSA-N 489.572 5.110 0 40 JKAB C[C@@H](Oc1ccccc1)C(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1 33000416 YQRQBQWVVVKHIV-MRXNPFEDSA-N 463.584 5.433 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2s1)NCc1ccco1 33320696 VCLHCFWSGJUNDI-UHFFFAOYSA-N 472.979 5.595 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)o2)cc1 33775693 KHNJVAZSIAFELR-ODLFYWEKSA-N 476.406 7.283 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)c(C)c1 34861477 QUKZWPCAMIYCEI-UHFFFAOYSA-N 486.999 7.379 0 40 JKAB CCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CCCC)c2)cc1 34930630 KNBZWPCNPXKBHY-UHFFFAOYSA-N 455.624 5.901 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(Cl)ccc1OC)C(c1ccc(C)cc1)=N2 35372854 COFFKASBNRBYDX-UHFFFAOYSA-N 485.053 5.042 0 40 JKAB O=C1N=C(Nc2cccc3ccccc23)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 35646264 VCECPKSJYAVNHG-XKZIYDEJSA-N 465.361 7.489 0 40 JKAB O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C\c1ccc(-c2c(Cl)cccc2Cl)o1 35648125 QHGLJWVJPKAWIX-YVLHZVERSA-N 483.298 7.164 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 38753527 PXUMQKLBFVHKNN-HSZRJFAPSA-N 472.994 5.554 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCN(c5cc(Cl)ccc5C)CC4)nc23)cc1 44168021 LXICLUSKGPNAGV-UHFFFAOYSA-N 450.995 5.248 0 40 JKAB CC[C@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1cc(OC)c(Cl)cc1OC 49005139 YBNJTYJUHPSVQG-INIZCTEOSA-N 468.985 5.757 0 40 JKAB O=C1CC2(CCN(c3nc(CSc4ccc(Cl)cc4)nc4sc5c(c34)CCCC5)CC2)N1 62572000 PLEFWRSFYLRDMS-UHFFFAOYSA-N 485.078 5.375 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cccc(Br)c2)cc1 71328049 ZLHAZDCCZFAYCR-UHFFFAOYSA-N 488.451 5.937 0 40 JKAB COc1cccc(CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2Cc2ccccc2OC)c1 73686253 ATBQKZGDVNYXJG-UHFFFAOYSA-N 483.593 5.749 0 40 JKAB O=C(O)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(C(=O)O)cc3)c3ccccc23)cc1 79701483 MPEUYAFVSNLHNG-UHFFFAOYSA-N 466.492 6.189 0 40 JKAB FC(F)(F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1Br 95761474 DOZQVNCMJSDAPP-UHFFFAOYSA-N 457.293 6.505 0 40 JKAB CN1C(=O)[C@@H](NC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)N=C(c2ccccc2)c2ccccc21 95929398 AGKOXSXLFWCNHY-MUUNZHRXSA-N 472.548 5.219 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@H]1c1cccs1 96398773 CJNZTWBLRZZOGU-QGILMJCTSA-N 484.646 7.165 0 40 JKAB COc1cccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCC(=O)N(C(C)C)C(C)C)c1 97653920 JYCLIRCBMNZUNF-MYYYXRDXSA-N 493.673 5.941 0 40 JKAB COc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O 101173328 IXBALEIDQQGARE-BDTNDASRSA-N 469.324 5.053 0 40 JKAB CCOc1ccccc1[C@@H]1C2=C(O)CC(C)(C)CC2=Nc2ccccc2N1C(=O)c1ccccc1 102432803 HWVMDEOTGLLNIF-MUUNZHRXSA-N 466.581 7.192 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c3cc(Br)ccc3n2)c(C)c1 102651643 YYAVAIXCRFRQOA-MDPIYQRISA-N 477.446 6.836 0 40 JKAB CCCCOc1cccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)c1 102865326 JXVUOTIVTGPURB-DEOSSOPVSA-N 486.534 7.220 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1cccc(C)c1 106706385 YUFJQUDXMPVIKG-MYYYXRDXSA-N 459.567 6.128 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(Br)cc2)C1=O 106724868 PLELPVISUFJMMC-HMAPJEAMSA-N 482.399 6.628 0 40 JKAB Cc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 107819241 DZWRVKANGCZQBF-BKUYFWCQSA-N 492.622 5.969 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 140549095 MATLFGGBKUXTFV-UHFFFAOYSA-N 487.065 5.521 0 40 JKAB CCCCCCCCc1cc(Br)c(CCCCCCCC)cc1Br 166823529 NNODKPIGQMPPQW-UHFFFAOYSA-N 460.338 9.018 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Cl)c(O)c(I)c3)N21 222687792 QPYSRKPVSHEWSD-XFBWCDHKSA-N 485.778 5.025 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223034174 XOPQMMYGKNEVSZ-HHHXNRCGSA-N 494.632 5.476 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1 223396535 YOTGQXDQFMARCD-IZZNHLLZSA-N 454.599 5.444 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223420913 ZGLBNCIQKBPWAT-SFHVURJKSA-N 493.475 6.003 0 40 JKAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)oc1ccccc12 223504847 AZCMECHPBZNTFQ-UHFFFAOYSA-N 474.513 5.559 0 40 JKAB O=C(NCCOc1cccc2ccccc12)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 223555373 ILLWGNUIUVIJGJ-UHFFFAOYSA-N 457.401 5.554 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 223568795 LYPMGHGUCWWCPT-FQEVSTJZSA-N 469.840 5.911 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC)cc3)o2)c1 223783386 RINILUTVZZQVIV-DQEYMECFSA-N 485.565 5.314 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223932017 LLAAPIWALAFYQZ-INIZCTEOSA-N 463.405 5.021 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)cc1 223983539 NQFQJHJYMHASBK-FTJBHMTQSA-N 467.598 5.316 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)ccc1NC(=O)C(C)C 224106218 PIDSAHBSAOQWNZ-SXOMAYOGSA-N 496.636 6.422 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1 224201168 KCDVCBSGSDNQPX-VWLOTQADSA-N 452.664 5.652 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)c1 224318503 MKIWYSXSJIYKKQ-CLJLJLNGSA-N 474.029 7.097 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)n1-c1cccnc1 224362717 FJYIAUJXJCLHKM-FTJBHMTQSA-N 453.615 5.876 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 224393745 MLUYQBOZBQXVQG-DHIUTWEWSA-N 483.399 6.495 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 224404384 JNFOVZNQKFNFRW-HHHXNRCGSA-N 460.593 5.778 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1 224440316 BIOOQQXQUZYMON-JWQCQUIFSA-N 457.578 5.255 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 224546972 DDEWEVMNECWZPH-ZEQRLZLVSA-N 496.419 6.834 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1 224599198 QTVKZSFACSECJD-ZEQRLZLVSA-N 459.596 6.017 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)c(OC)c1 224803488 RTEWVVBRCYBJRA-SVBPBHIXSA-N 490.673 6.199 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1C 224807780 XJPFTJQWQHYXJR-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB CC(C)c1ccccc1N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)S(C)(=O)=O 224842221 XULPWMZPRXVYDS-UHFFFAOYSA-N 498.648 6.280 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccccc1 224857966 NPMWKEJGALOTMJ-UHFFFAOYSA-N 498.910 5.381 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224922556 KUJCFUIQVLZRIR-AREMUKBSSA-N 493.047 5.500 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 224934634 KRLVMERXXWDNSN-QGZVFWFLSA-N 451.394 5.096 0 40 JKAB O=C(Nc1ccccc1Br)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 224960247 CSKPFESIQCAOSE-UHFFFAOYSA-N 453.723 6.677 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccco3)cc2Cl)CC1 224976338 MNSPFVABDHGEHU-GOTSBHOMSA-N 453.011 5.741 0 40 JKAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)s1)c1ccc(Cl)cc1 225151620 SRPSXFPOQWZAAM-UHFFFAOYSA-N 484.946 5.144 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 225188343 PGQAMPMBPNJVAO-RUZDIDTESA-N 455.042 5.756 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 225304161 NRFRWNICNYUJJG-CVEARBPZSA-N 485.839 5.666 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 225307748 XGXIXJQKOHZOFX-HZPDHXFCSA-N 469.840 5.911 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225620055 MNMSOZVKTCGMIL-HSZRJFAPSA-N 487.452 5.472 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)c1 225651680 OJJXESWCARETPC-KAYWLYCHSA-N 481.625 5.182 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 225742459 ZZMKTIJITRDSDG-WZONZLPQSA-N 495.516 6.339 0 40 JKAB Cc1ccccc1[C@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225794077 FKQPOSZCNDNZOX-INIZCTEOSA-N 473.019 5.113 0 40 JKAB O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(Br)c(-c2cc3ccccc3oc2=O)c1 226357966 PRFRSLUVEIYHLI-UHFFFAOYSA-N 479.370 6.348 0 40 JKAB Cc1cc(-c2ccc(C(=O)Nc3c(C)cc(N)cc3Br)o2)ccc1Br 226756285 CVPSHZLKHHTPMK-UHFFFAOYSA-N 464.157 5.923 0 40 JKAB CCOc1ccc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ccc2c1 231428419 QAIPHRPOLXDFAD-UHFFFAOYSA-N 465.402 5.056 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)O 247429006 UDZMUZLAPFJGPK-UEQSERJNSA-N 476.370 5.842 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)c1 257210128 BTGXZDQYQJHWDY-UHFFFAOYSA-N 495.406 7.274 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccnc3[nH]ccc13)C2)C1(Cc2ccc(F)cc2)CCOCC1 257303938 SJIRCODBEYSSKK-ZEQRLZLVSA-N 461.581 5.054 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl)Nc1ccccc1 408586870 COZMADORLIRCHO-UHFFFAOYSA-N 484.883 5.177 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3cccc(Cl)c3Cl)sc2n1 408625663 XUOKFYSEDBYGKL-UHFFFAOYSA-N 453.420 5.963 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 408629521 CQCMJFRLGOAYDF-NRFANRHFSA-N 485.049 5.290 0 40 JKAB CCOc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)ccc1OCc1ccc(F)cc1 408632396 FLZYOEGVWGXXOW-UCQKPKSFSA-N 465.502 6.162 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)O[C@H](C)C(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1C 408636612 BASHMLRPNQLPKB-CTNGQTDRSA-N 491.971 5.917 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(OCc5ccccc5)cc4)c3)C(=O)[C@@H]2C1 408684902 PTZIIBJSXJRWKR-IZZNHLLZSA-N 466.537 5.364 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(CSc2ccccc2)cc1 408701950 HZJIIJJYETYANJ-UHFFFAOYSA-N 494.682 6.104 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 408720444 PDRMWIKOLHOQCO-YVKRFGKHSA-N 497.594 6.555 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(Br)cc3)sc2c1 408750947 UKZAVGGZZRKBKR-AFHBHXEDSA-N 497.439 5.663 0 40 JKAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccccc1OC(=O)c1ccc(Cl)cc1Cl 408839287 QDPWHCUTYJSSDA-YBFXNURJSA-N 472.711 6.211 0 40 JKAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 408840002 AANIKGSVKJPWMA-UHFFFAOYSA-N 494.161 6.201 0 40 JKAB COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(C(C)C)cc5)c(=O)n42)c2ccccc2CC3)c1 408843968 SXYFWVLLQXVKTK-HRIDGTDGSA-N 492.644 5.451 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)SCc3ccccc3)cc2)c1 408922284 YZSGBSWOKKXMON-IBGZPJMESA-N 454.617 5.365 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1cccc(F)c1 409011383 GIMDBHSEQRUTGE-UHFFFAOYSA-N 481.376 5.005 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 409019651 KBVQFSZUGLKAHW-LPXFMOJISA-N 480.811 6.516 0 40 JKAB Cc1cccc(Oc2ccc(N3C(=O)[C@H]4[C@H](c5ccccc5)C=C[C@@H](c5ccccc5)[C@H]4C3=O)cc2)c1 409087453 UEHUETYGJIKILS-XHPANXIASA-N 485.583 7.030 0 40 JKAB Cc1cccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1 409095313 ATMNYCBEFRRHHC-LPYMAVHISA-N 495.348 5.569 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(F)c3)cc2Br)C1=O 409097380 MFGKNSOPOOZVDB-GIJQJNRQSA-N 466.328 5.232 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 409101953 CBAKBBRZMNXPAK-UHFFFAOYSA-N 483.424 6.204 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)c2ccccc21 409115138 IPBKMGBMXHTUOQ-NHDPSOOVSA-N 470.371 7.255 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3cccc(C)c3)n(-c3ccc(C)cc3)c(=O)c2c1C 409115819 HPNYNOYIDHXVRL-UHFFFAOYSA-N 463.628 5.666 0 40 JKAB COc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)c(Br)cc1OCc1ccccc1 409119034 RSMRQPLMUKEZHC-XKZIYDEJSA-N 492.413 6.580 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c1 409164268 FVYQUXPCWWCEAV-UHFFFAOYSA-N 479.433 5.864 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O 409169017 OTYARNWGNSISLV-RGVLZGJSSA-N 487.364 6.237 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1Cl 409174813 VNQDSHGJXCWKME-UHFFFAOYSA-N 476.985 6.369 0 40 JKAB CC(C)c1cc(I)ccc1NC(=O)CSc1cccc2ccccc12 409178813 OWBXUWJVPFCPLF-UHFFFAOYSA-N 461.368 6.299 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CS(=O)(=O)c2cc(Cl)ccc2Cl)c2ccccc2)cc1 409223243 GGLLPNZYBFKMDS-NRFANRHFSA-N 469.411 5.291 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@@H](c2ccc(Oc3ccccc3)cc2)N1c1ccccc1 409343818 DODMRRQGXZFQHY-JGCGQSQUSA-N 482.583 7.845 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1OCC 409348866 PSJMJFVNQPEDDW-BKUYFWCQSA-N 459.951 5.447 0 40 JKAB O=C1S/C(=C\c2ccccc2OCCOc2ccccc2)C(=O)N1c1cccc(Cl)c1 409362852 SXRNNCVBGUTBQY-JCMHNJIXSA-N 451.931 6.039 0 40 JKAB CCCc1ccc(OCC(=O)O)c(-c2cc(-c3cccc(F)c3)n(Cc3ccccc3OC)n2)c1 585264602 KICKEXRXCXEJKQ-UHFFFAOYSA-N 474.532 5.829 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2ccccc2OC)Cc2cc(-c3cncnc3)ccc21 643563067 KFDKMOLBRNAJCQ-UHFFFAOYSA-N 488.632 5.098 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)Cc1c(F)cccc1Cl 643581890 GEAJUGUFEGOCGA-QFIPXVFZSA-N 481.011 6.470 0 40 JKAB COCCN1CCCCCN(C(=O)Cc2ccccc2C)[C@@H](CC(C)C)COc2ccccc2C1=O 643584615 QHHOKEWHSZNRKR-SANMLTNESA-N 494.676 5.132 0 40 JKAB CC(=O)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 2033377417 UEAHDXNBOHLSCM-RTXZRVNVSA-N 490.728 8.186 0 40 JKAB C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](NC(=O)CSCc3ccccc3)CC[C@H]12 2049252057 HXLUCEVTSDTSOS-SCNREQGGSA-N 455.708 5.808 0 40 JKAB Cc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Br)cc2)N3)n1 681694 UNNYXDQNZCQLED-ZBFHGGJFSA-N 480.288 5.262 0 40 JKAB C[C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)Nc1cccc2ccccc12 886540 ICADWRJJKGWCLG-SFHVURJKSA-N 451.555 5.602 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1 890622 VZRCGSNWJSVXNG-UHFFFAOYSA-N 461.465 5.104 0 40 JKAB CC[C@H]1c2c(OCC(=O)c3ccc(Cl)cc3)nc(C)nc2Oc2c1c(=O)oc1ccccc21 1016642 JWVUNELOKASABP-MRXNPFEDSA-N 462.889 5.454 0 40 JKAB O=C(CN1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1)N(C1CCCCC1)C1CCCCC1 1326232 GKCJNWRPZJZTJA-UHFFFAOYSA-N 457.062 5.890 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 1331858 MVWYTRWSRAJPKE-NDEPHWFRSA-N 484.621 5.780 0 40 JKAB COc1ccccc1NC(=O)c1sc2ncn(CCCCOc3ccc(Cl)cc3)c(=O)c2c1C 1791520 SLCLHQMOOXXIEJ-UHFFFAOYSA-N 498.004 5.540 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1ccccc1Cl 1849603 GBFBSAUFMPTYEU-UHFFFAOYSA-N 480.745 6.357 0 40 JKAB CCCCCCc1c(C)c2ccc(OCC(=O)c3c(C)n(C)c4ccccc34)c(C)c2oc1=O 2092383 GVXSCEAJKNCTPH-UHFFFAOYSA-N 459.586 6.594 0 40 JKAB biogenic CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)C1=O 2095447 WQTSGSVSMMBIDY-LBNVMWSVSA-N 457.618 5.557 0 40 JKAB biogenic CCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)Nc1cccc2ccccc12 2103202 RROYVAQWZCLYJB-UHFFFAOYSA-N 486.637 8.077 0 40 JKAB CCCCCCCCOc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC 2152071 PMFGUSIDXULIJE-RCZVLFRGSA-N 450.579 5.604 0 40 JKAB biogenic Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccccc2-c2ccccc2)cc1 2202189 ORWZRVRHKXJEQC-UHFFFAOYSA-N 496.661 6.626 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(OC)cc2)cc1 2203811 UERQBBPSQZPAAC-SFHVURJKSA-N 473.602 5.582 0 40 JKAB CCC[C@H]1Cc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)nc(N)c23)CO1 2231432 RGVQXTBAPXIUHQ-ZDUSSCGKSA-N 478.437 5.252 0 40 JKAB Cc1nn(-c2ccccc2)c(NC(=O)c2ccc(Cl)cc2Cl)c(-c2ccccc2)c1=O 2341993 MQNKFPCHDMQZPX-UHFFFAOYSA-N 450.325 5.767 0 40 JKAB Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 2384079 VCSOWSBEOWHRTM-UHFFFAOYSA-N 459.358 5.789 0 40 JKAB O=C(O)c1ccc(S(=O)(=O)Nc2cccc(C(=O)N(c3ccccc3)c3ccccc3)c2)cc1 2416236 ZCTUKZAUIJVGGY-UHFFFAOYSA-N 472.522 5.164 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 2419759 WJUJMLICYPTIHO-HXUWFJFHSA-N 464.320 5.599 0 40 JKAB CCOc1cc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 2441821 ABSYLSOSEBFCOH-DEOSSOPVSA-N 455.510 5.260 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2Cc2ccco2)c1 2444903 XEHLLYLUWGGXER-UHFFFAOYSA-N 470.554 5.479 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1cccc(Cl)c1 2593759 AOYSUXIFOXDDCS-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB CCOC(=O)c1c(N[C@@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)sc(C(C)=O)c1C 2672796 IFOJVYZVJYATFU-LJQANCHMSA-N 491.824 5.282 0 40 JKAB Cc1ccc(Cn2nc(C)c(-n3c(S)nnc3[C@@H](C)Cn3nc(C(F)(F)F)cc3C)c2C)cc1 2731178 XXJPHIJGYGOQFT-AWEZNQCLSA-N 489.571 5.053 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)c(OC)c1)Nc1ccccc1-2 2745181 MKXUXMHUFJODIR-QFIPXVFZSA-N 452.580 5.731 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cc(Cl)cc(Cl)c1 2799087 MIZMCIPQMBBUOD-NSHDSACASA-N 472.319 6.589 0 40 JKAB O=C(Nc1ccccc1)c1cc(C(=O)Nc2ccccc2)cc(C(=O)Nc2ccccc2C(=O)O)c1 3037862 KFQGRHXLBFVWIK-UHFFFAOYSA-N 479.492 5.142 0 40 JKAB Cc1ccc(CNC(=O)c2cnn(-c3nc(-c4ccc(Cl)cc4)cs3)c2C(F)(F)F)cc1 3050315 WRAYAOMBNGKABO-UHFFFAOYSA-N 476.911 5.906 0 40 JKAB CCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1 3125266 MFPYDQQQKDTNIL-MRXNPFEDSA-N 493.098 5.581 0 40 JKAB C[C@H]1C[C@@H](N(C(=O)/C=C/c2ccco2)c2ccccc2)c2ccccc2N1C(=O)/C=C/c1ccco1 3195772 DBBFARRRJOFORE-GIGMHMNPSA-N 478.548 6.499 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3nnc(C4CC4)s3)c2)cc1 3229793 PYBJQBYVNKCEFR-UHFFFAOYSA-N 470.620 5.120 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 3244559 HMZSJWAFLDLMLU-UHFFFAOYSA-N 499.548 5.557 0 40 JKAB Cc1ccccc1NC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccccc4)nn13)CCCC2 3263901 YLAGSBVMVCPMLN-UHFFFAOYSA-N 497.067 7.556 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1ccc(Br)cc1 3274883 DXDOFCBFZULURI-UHFFFAOYSA-N 469.364 5.080 0 40 JKAB COc1cc2c(cc1NC(=O)c1cc(-c3ccccc3)nn1-c1ccccc1)oc1ccccc12 3318146 CYGXHPXSJXDVRO-UHFFFAOYSA-N 459.505 6.700 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1 3347308 XVHDBWCRVOTLOR-UHFFFAOYSA-N 470.381 5.732 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)Sc1nnc(-c3cccs3)o1)oc1ccccc12 3351819 OQMPNAWOARSZQN-LBPRGKRZSA-N 451.529 5.825 0 40 JKAB O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)Nc1cc(Cl)cc(Cl)c1 3375078 YATATNCZIHTQMJ-UHFFFAOYSA-N 462.836 6.354 0 40 JKAB CC[C@@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccco1 4125112 QXKXSFAVBUABAG-IGKWTDBASA-N 465.299 5.207 0 40 JKAB CCCCCCOc1ccc2c(=O)c(-c3cc(C(=O)OC)oc3C)c(C(F)(F)F)oc2c1C 6472083 HLZKMMFISGKYSF-UHFFFAOYSA-N 466.452 6.434 0 40 JKAB COc1cc(C(=O)N(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)cc(OC)c1OC 6906145 WMXVMBBRZSOTPD-UHFFFAOYSA-N 495.000 6.336 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2sc(-c3ccccc3)nc2C)c(C(=O)OCC)c1C 8717908 QCCNXTXCKDLTOM-UHFFFAOYSA-N 458.561 5.094 0 40 JKAB Cc1ccc(CSc2ncnc3c2sc2nc(-c4ccccc4)c4c(c23)CC(C)(C)OC4)cc1 8738763 BNZRWOBYLHZGMA-UHFFFAOYSA-N 483.662 7.359 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)c1c[nH]c2ccccc12 8848926 BTOYYIAYGPPYHH-UHFFFAOYSA-N 468.538 5.178 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1sc2ncccc2c1OCc1ccc(Cl)c(Cl)c1 8857324 LGKYJOHVONTWMV-UHFFFAOYSA-N 463.773 7.088 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3cccc(C)c3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116388 GXNPZJNGQYHDIS-UHFFFAOYSA-N 498.608 5.383 0 40 JKAB O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(OCc3ccc(Cl)c(Cl)c3)ccc12 9266649 ALCDJIWFCUJGLL-UHFFFAOYSA-N 455.293 6.117 0 40 JKAB biogenic Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)c1c(ncn3nc(-c4ccccc4Cl)nc13)O2 9281197 WELQGSPPHCAQPP-QHCPKHFHSA-N 490.954 6.225 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2ncnc3c2sc2nc4c(cc23)COC(C)(C)C4)cc1Cl 9309092 VFFBDKNEXKRUOV-CYBMUJFWSA-N 499.061 6.172 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)Nc1cccc(F)c1 9309140 NYCHZWQWJUGRFC-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1 9348497 MOXUYMGJPNOWAR-AOYPEHQESA-N 461.403 7.123 0 40 JKAB COc1ccc(C2=NN(C(=O)CSCc3ccccc3)[C@@H](c3cccc(OC)c3OC)C2)cc1 9443985 BKWNOQLRGGWDMS-XMMPIXPASA-N 476.598 5.324 0 40 JKAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)cc1 9445212 XFEGKOQXXXUPLC-MRXNPFEDSA-N 465.600 5.265 0 40 JKAB COc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)c1 9531069 QQYHWTJWGJHIMB-UHFFFAOYSA-N 461.569 5.423 0 40 JKAB CCOc1cc(/C=C/C(=O)OCc2c(C)noc2C)ccc1OCCOc1ccc(F)cc1 9561832 NGPXUWADPTYUEX-WUXMJOGZSA-N 455.482 5.044 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)o1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9586656 KOZVJVBYYXRSAL-QGZVFWFLSA-N 466.613 5.253 0 40 JKAB O=C(CSc1nnc(SCC(=O)c2ccc(Br)cc2)s1)c1ccc(Cl)cc1 9704328 OEFAXYVHSSAYHY-UHFFFAOYSA-N 499.864 5.904 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)cc1 9750895 LPFKZWIAMFKJNH-IBGZPJMESA-N 477.586 5.176 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(C)c(C)c1 9856068 RTMJIVTWPJDUSL-UHFFFAOYSA-N 468.553 5.195 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)cc1 9892120 ZAQDHOGRDOKWMY-KRWDZBQOSA-N 473.598 6.416 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OCc2ccccc2C)cc1 9905584 SPTWYJPPCVCLGR-AREMUKBSSA-N 481.556 5.102 0 40 JKAB COC(=O)c1cc(NCc2ccc(OCc3cccc(Cl)c3)c(OC)c2)ccc1N1CCOCC1 9907728 QCMVHKPPWWPETL-UHFFFAOYSA-N 496.991 5.163 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 10111813 QKTJPDNFYCFINM-NRFANRHFSA-N 494.657 5.456 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc2Cl)c1 10112007 ZQEFMITUFDHJCK-SFHVURJKSA-N 485.049 6.238 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Br)c(C)c3)cc2C)cc1 10314275 HWAHRFYLTHGQBO-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)S(C)(=O)=O)c1 10331397 ZPPINMBTESORAB-UHFFFAOYSA-N 486.593 6.006 0 40 JKAB CCc1ccc([C@H](NC(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)c2cccs2)cc1 10447859 ITRADNIHNAABIO-NRFANRHFSA-N 469.035 5.791 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)c1 12479160 VWRVFQCRWNBKMG-HHHXNRCGSA-N 474.601 5.472 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1 12479483 WTXCUKSHVKSUBK-SANMLTNESA-N 490.556 5.244 0 40 JKAB Cc1ccc(-n2c(SCc3c(-c4ccccc4)nc4ccccn34)nnc2-c2ccccc2)cc1C 12529730 ZTSXEFWDJAGAFB-UHFFFAOYSA-N 487.632 7.158 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\C[C@H](C(C)(C)C)Cc2c1nc1ccccc1c2C(=O)O 12533464 BZBKBBJAVVSWHX-DGDHUYAWSA-N 486.015 7.230 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12)NC[C@@H]1CCCO1 12538282 VKGPICQDMSFDGR-QHCPKHFHSA-N 466.537 5.021 0 40 JKAB O=C(CSc1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 12574660 NUMAQOCIGVZHRV-UHFFFAOYSA-N 454.617 5.135 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1NC(=O)c1ccco1 12623898 NLKAXDHENQXFSQ-UHFFFAOYSA-N 495.601 5.046 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1-c1ccccc1C 12636083 QYNDVYMLJZBERW-QUCCMNQESA-N 479.650 5.045 0 40 JKAB Cc1occc1-c1nnc(Sc2nc(CN3CCCCC3)nc3sc(C)c(C)c23)n1C 12784975 AFMRDYSBUJECNG-UHFFFAOYSA-N 454.625 5.142 0 40 JKAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 12853070 HAKMZNZLOUJMNE-LBPRGKRZSA-N 468.768 5.089 0 40 JKAB CCOc1ccc(NC(=S)N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1 12878350 QEVNCLOWXUNEEY-UHFFFAOYSA-N 459.040 5.381 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(-c3cccs3)n2Cc2ccccc2)c1 12937418 UWXDCAWIXNKBRA-KRWDZBQOSA-N 462.600 5.377 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H](c1ccccc1)N1CCN(c2ccccc2Cl)CC1 13042119 CFFYTERXABXANQ-QHCPKHFHSA-N 473.926 5.861 0 40 JKAB COc1cc(/C=C/C(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)ccc1OCc1c(C)noc1C 13070300 WCWJQJLSOHBEFF-ATEOEAFZSA-N 462.590 5.968 0 40 JKAB CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2)cc1 13074585 KKQUJKCJANCGSY-UHFFFAOYSA-N 497.551 5.001 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1ccccc1N1CCCCC1)NCC1CCCCC1 13130676 HMUBALQNVMWWKG-UHFFFAOYSA-N 465.663 5.718 0 40 JKAB CCN(CC)P(=Nc1cccc2ccccc12)(c1c(C)nn(-c2ccccc2)c1C)N(CC)CC 13303022 OEPVVYKYLXAIFR-UHFFFAOYSA-N 487.632 7.314 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2c(C)cc(C)cc2C)cc1 13498060 BVJXHOJUGBYTFJ-NDEPHWFRSA-N 490.669 6.058 0 40 JKAB Cc1cc(C)c2cc(CN(CCc3ccccc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13499033 UHXJEEPXCZMYDH-NDEPHWFRSA-N 498.675 5.689 0 40 JKAB CCc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 13502633 QLOBOXXPSRCJSB-UHFFFAOYSA-N 486.641 5.663 0 40 JKAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)N1CCC(O)(c2ccc(Cl)cc2)CC1 13687639 XXAXOWWLRSSSPN-UHFFFAOYSA-N 489.955 5.002 0 40 JKAB CC1(C)Cc2c(sc3c2c2nc(-c4cccs4)nn2c(=O)n3Cc2ccccc2Cl)CO1 13692900 UYGWQQVIUIKZOI-UHFFFAOYSA-N 483.018 5.387 0 40 JKAB CCOCCCNc1nc(SC)nc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 13768388 PKLULKJPDQYLGY-UHFFFAOYSA-N 450.633 5.956 0 40 JKAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 13777113 ILMPGOMHZRFJFW-VJBWXMMDSA-N 483.351 5.443 0 40 JKAB CC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 13936333 YBKQCPBERUIRFL-UHFFFAOYSA-N 467.616 5.424 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1Cl 14155440 FSKZFWYFXDFHRA-UHFFFAOYSA-N 450.347 5.747 0 40 JKAB O=C(NC(=S)Nc1c(O)ccc2ccccc12)c1cccc2c(Br)cccc12 14269367 BSSMUTACWRWLRJ-UHFFFAOYSA-N 451.345 5.588 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)c1 14270551 VMDXDSUADKUCRE-UHFFFAOYSA-N 464.978 5.799 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2F)c2cccc(C)c2)cc1 14412067 UHHHCVMCZSBBCN-UHFFFAOYSA-N 491.382 5.039 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCCOc4ccccc4C)sc3c2)cc1 15832845 FYLPIHQIWGCJJN-UHFFFAOYSA-N 450.585 6.037 0 40 JKAB COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 15881267 OKLDBYBEGISRCP-UHFFFAOYSA-N 468.538 5.079 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)CNCc3ccccc3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 15945922 DKFLUQQNXBLKPF-OAQYLSRUSA-N 489.685 6.188 0 40 JKAB CN(C)S(=O)(=O)c1cccc(CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 16050390 WJHPKZHSXPYYRO-UHFFFAOYSA-N 450.585 5.551 0 40 JKAB Cc1cc2sc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)nc2cc1Cl 16284307 ZMOHLGKJVBVLBZ-UHFFFAOYSA-N 462.383 6.298 0 40 JKAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)ccc1OCc1c(Cl)cccc1Cl 16605935 FSGORVATJUPKAH-YFKJYVEOSA-N 474.472 7.420 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OCC 16741300 HIYKLXNYBNSDKA-AREMUKBSSA-N 484.552 5.824 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nc2O)cc1 16777499 QIIXQVXGFUZWBH-UHFFFAOYSA-N 463.390 5.579 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2-c2ccc(C)cc2)cc1 16788789 BGMYYKAWANDGQE-UHFFFAOYSA-N 450.514 5.560 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)cc1 16841163 FACPGXGZUKLMFZ-UHFFFAOYSA-N 468.538 5.067 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCc3ccccc3)Cc3cccs3)CC2)cc1C 18890334 NRBCTEUNGPPVGB-UHFFFAOYSA-N 496.698 5.037 0 40 JKAB CCc1cccc(CC)c1NC(=O)C[C@H](c1ccc(OC)cc1)N(C)S(=O)(=O)c1ccccc1 19936229 XSHHLKOWUPEZJW-RUZDIDTESA-N 480.630 5.211 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20104501 SLSDBANFSGEIBL-UHFFFAOYSA-N 483.746 5.295 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 20150987 LPUGEMIEFSUEDE-XYOKQWHBSA-N 454.309 6.658 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3)nc2c1 20353349 LWEBXBGIYJVFIR-CFIBSBMNSA-N 497.664 7.658 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1nc(-c2ccc(Br)cc2)cs1 20479110 NILYCWOCPORPKW-UHFFFAOYSA-N 458.164 5.897 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 20483789 CACWDVCOVUILKT-RUZDIDTESA-N 464.631 5.383 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C2CCCC2)cc1 22257002 ICWUITFZRXKTAL-UHFFFAOYSA-N 459.999 5.647 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2cc(C)ccc2C)cc1 22430450 DCRCWOPPJUXWCS-SANMLTNESA-N 478.658 5.711 0 40 JKAB Oc1c([C@@H](c2ccccc2Cl)N2CCN(c3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22851867 UZWXBFJGXMBENE-OAQYLSRUSA-N 492.004 5.321 0 40 JKAB Cc1ccc(Cl)c2sc(N(C[C@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)nc12 22889474 XBWGESQFPHNBHC-JOCHJYFZSA-N 491.056 6.992 0 40 JKAB CC(C)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C(=O)c1cc(-c2ccco2)nc2ccccc12 23079894 YWLRMDSQLRIJFY-UHFFFAOYSA-N 472.932 6.249 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)nc2s/c(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n12 27022852 KTBFWBJUDUZLQK-XKZIYDEJSA-N 495.387 5.130 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\N=C(S)N(c3ccccc3)C2=O)cc1Cl 27023715 VNPFWILCTVNGSN-JCMHNJIXSA-N 486.984 5.875 0 40 JKAB COc1ccc(NC(=O)c2c(-c3ccc(C)c(C)c3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 27299831 VFVKNUSTHCETGI-UHFFFAOYSA-N 489.619 7.289 0 40 JKAB COc1cccc2cc(C(=O)NC(C)=O)/c(=N/c3ccc(-c4nc5ccc(C)cc5s4)cc3)oc12 27474819 CRJVKVTTXIVRIN-WCTVFOPTSA-N 483.549 5.535 0 40 JKAB O=C(Nc1ccccc1)/C(NC(=O)c1ccccc1)=C(/Sc1ccccn1)c1ccccc1 27529781 SPYOIWQRNLJCQP-IZHYLOQSSA-N 451.551 5.611 0 40 JKAB Cc1ccc([C@@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCCCCC2)cc1 27662452 ZXRKMMAAUJHUTM-JOCHJYFZSA-N 469.423 6.159 0 40 JKAB C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1)c1ccc(C(F)(F)F)cc1 30115562 BOIQHAKHTJUECA-YLJYHZDGSA-N 454.492 5.588 0 40 JKAB C[C@H]1CCc2[nH]c3c(C(=O)N4CCCN(c5ccc(C(F)(F)F)cn5)CC4)cccc3c2C1 30679552 KPOIZPVBBWVIKD-INIZCTEOSA-N 456.512 5.059 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 30755286 XVLPBIVDRZYNTO-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 30937895 YDTCUPSZFFMRLF-IBGZPJMESA-N 471.453 6.995 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 30941363 KZLBLZFSKFJHEG-IBGZPJMESA-N 455.385 6.636 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1ccccc1C(=O)c1ccccc1 32124770 VUTFLSPTLNQZDF-UHFFFAOYSA-N 450.494 5.457 0 40 JKAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4ccc(F)c(Cl)c4)cc3)n2)cc1 32578688 YRQIVVNJJTVBAJ-UHFFFAOYSA-N 453.857 5.222 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OC(C)C 33362727 PIQDKGSQTKCWSK-GRSHGNNSSA-N 452.359 6.026 0 40 JKAB O=C(c1cc(-c2ccccc2)n(-c2nc3ccccc3s2)n1)N1CCN(Cc2ccccc2)CC1 33435900 ALQUHPRTQDMKCN-UHFFFAOYSA-N 479.609 5.107 0 40 JKAB O=C(/C=C/c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCc2ccccc21 33603971 CSLGSNBCHGBECV-JLHYYAGUSA-N 472.488 5.109 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cccc(Cl)c2C)cc1OC 34793761 AHYLEESUROPSHL-UHFFFAOYSA-N 459.711 5.303 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC(=O)[C@@]2(O)C1 36649197 QEDZDAWIPDLZAN-YNEVUBTPSA-N 460.699 6.333 0 40 JKAB biogenic,in-vitro CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](CCC=C(C)C)C(=O)O)[C@@]1(C)CC3 38852739 FIWGZIBLJWZUEA-YLOOAIDXSA-N 498.748 8.115 0 40 JKAB endogenous,in-man CCc1cccc2c(/C=C3/C(=O)N(c4ccc(C)c(C)c4)C(=S)N3C)cn(Cc3ccccc3F)c12 39556365 ZBAUNPCMEBBWSH-YUMHPJSZSA-N 497.639 6.612 0 40 JKAB COC(=O)c1ccc([C@@H]2C(c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccc(Cl)cc2)cc1 40485677 KKDOIWBKJMITDG-HSZRJFAPSA-N 463.917 5.188 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccc(C)cc3)n2-c2ccc(OC(F)(F)F)cc2)cc1 44088002 QMLMYIOLJRPPOP-UHFFFAOYSA-N 497.542 6.786 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc1 57316200 ODHQGAVRSHMTSZ-UHFFFAOYSA-N 490.050 5.609 0 40 JKAB O=C(CN(Cc1ccc(O)cc1)Cc1ccco1)N1N=C(c2ccco2)C[C@H]1c1cccs1 58406920 PZIYMVFKRCJHHU-QFIPXVFZSA-N 461.543 5.020 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)c1 67689388 BOHMUSCGYXCROR-UHFFFAOYSA-N 482.030 5.551 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1ccccc1C(F)(F)F 67689525 FIKBKFWCDKFUJX-UHFFFAOYSA-N 489.544 5.450 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2OC)cc1 67689834 XDPWSSMIEWHYPQ-UHFFFAOYSA-N 493.654 5.588 0 40 JKAB CC(=O)Nc1ccc(-n2c3cc(Br)ccc3c3ccc(Br)cc32)cc1 95482102 WPFSSWAYRHFVIU-UHFFFAOYSA-N 458.153 6.267 0 40 JKAB O=C(CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)Nc1ccccc1OC(F)F 95947475 VIDFHFGGJRUFEV-XSFVSMFZSA-N 497.498 5.543 0 40 JKAB COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)NCc2ccncc2)cc1OC 96931120 ANFDRQLPWXDBAA-PGMHBOJBSA-N 465.553 5.454 0 40 JKAB COc1cccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCC(=O)N2CCCCCC2)c1 97653921 PWWOHIPHDSFCBF-UQQQWYQISA-N 491.657 5.698 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1cccc(I)c1)c1ccccc1 100448929 NWEOLGJXJDJEJQ-OAHLLOKOSA-N 470.310 5.035 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 101360966 FVNNIZBJYDGJKY-BURNTYAHSA-N 469.368 5.124 0 40 JKAB CC(=O)OC1=NN(c2ccccc2)/C(=C2/C(=O)N(c3ccccc3)C(=S)N2c2ccccc2)S1 101566240 ZGJFCVCIUZNYMA-XTQSDGFTSA-N 486.578 5.081 0 40 JKAB CCOC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1 102647525 GUUTYHPPWUKZQX-XPGWFJOJSA-N 453.991 6.472 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)c(F)c1 102705463 JHWYEMZUASUQBO-PCCBWWKXSA-N 457.288 5.184 0 40 JKAB C[C@H](NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2)c1ccccc1 103083205 OQPAROZLELRZHU-OBKVJGTNSA-N 468.578 5.817 0 40 JKAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CC3)cc1 103083314 KLDVITLOKZPDBC-FBKQIBBUSA-N 482.605 6.530 0 40 JKAB CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2O)C(=O)[C@H]13 105366250 QHSKZVKGIKBLPT-QUJADXIQSA-N 491.628 5.407 0 40 JKAB biogenic O=C(O)CCC(=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 105592162 LLZZKDDEAGYORC-WTNMVAAHSA-N 457.357 5.981 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN[C@@H]2CCC[C@H](C)[C@@H]2C)cc1 110541117 KWTDNYWMQJKEKM-ORDLOIQJSA-N 469.629 5.940 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)c3cc(C)ccc3n2)cc1 138875279 AKLJFJSJGPYUDB-UHFFFAOYSA-N 487.559 6.723 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccccc1 216403306 RXADMUVWDCKBLU-NRFANRHFSA-N 456.995 5.639 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 223066189 LMXIOVVNWCIWJP-IAGOWNOFSA-N 451.394 5.013 0 40 JKAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223283227 PPEIJYWNQNCZKD-LJAQVGFWSA-N 486.656 5.574 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 223310919 KRWWTLSYENVQSR-RBJSKKJNSA-N 486.656 5.744 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(CC)cc1 223368688 ZXSZJUIMHGPKRK-SFHVURJKSA-N 463.449 5.822 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccncc1 223511449 GFUIGRNUZLEZID-PKTZIBPZSA-N 479.030 6.047 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 223869982 XHQRWWKFLQPCED-MRXNPFEDSA-N 481.008 5.328 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 223904793 SQXNTKUZPNVQIA-QGZVFWFLSA-N 479.473 5.952 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 223910401 IHTOXBGSWLXZLX-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224106914 KSZKVTYABNHXDP-UHFFFAOYSA-N 482.989 6.056 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccccc1Cl 224137980 CUYUJILUWYOHAT-UHFFFAOYSA-N 471.384 5.543 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224225945 XQHBWBGNNNOHOS-AREMUKBSSA-N 460.593 5.231 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 224328098 NUZRIPICPBVHNX-CLJLJLNGSA-N 453.615 5.624 0 40 JKAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224474268 UQQZUQCSWIAPNH-DHIUTWEWSA-N 474.973 5.401 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1COc1ccc2ccccc2c1 224643003 UQGAQUSTJLXUEU-UHFFFAOYSA-N 457.526 6.087 0 40 JKAB CCc1ccccc1N(Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1)S(C)(=O)=O 224663472 ULMIDLLKLCFAKB-UHFFFAOYSA-N 499.636 5.453 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 224667563 FRZJIYYIRLNZDL-QHCPKHFHSA-N 461.071 5.461 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(F)cccc1Cl)[C@@H](C)C(=O)NC1CCCCC1 224680386 KNKKVZUKRAJPDH-IBGZPJMESA-N 491.072 5.887 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC1CCCCC1 224760539 MQAOOGCPSBFYTB-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224806920 VVIKNDJBHDYBLC-NRFANRHFSA-N 483.096 6.436 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 224868890 OKDHUKTWRAFOIU-HHHXNRCGSA-N 475.032 5.581 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)ccc1Br 224935504 PUZFPBFYIGMASI-DNQXCXABSA-N 489.442 6.120 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 224983244 IQEHSZGDKQVXEM-UHFFFAOYSA-N 486.449 6.985 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 225100106 BBUZSYAIKOFLJU-HHHXNRCGSA-N 480.718 6.101 0 40 JKAB CCn1c(=O)sc2cc(NC(=O)c3ccc(OCCSc4ccccc4)cc3)ccc21 225106351 JNDXGNSKOFELSS-UHFFFAOYSA-N 450.585 5.506 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 225117872 LXGAKJZYODWKAI-IAGOWNOFSA-N 495.845 5.122 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 225280740 LEZRARYGKRKWTM-NDEPHWFRSA-N 472.629 5.239 0 40 JKAB S=C(NCCSCc1ccc(Cl)cc1Cl)Nc1ccc(CSc2ccccc2)cc1 225341281 IDORRKYCIREGCG-UHFFFAOYSA-N 493.550 7.506 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 225342699 IGFIMORVBAGCBB-HZPDHXFCSA-N 485.452 5.698 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1C 225432508 IZXWIJMAXZBZQT-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 225629946 GARTUUXUZLYPKI-GOSISDBHSA-N 471.428 6.021 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 225746562 MWQBKASFQSIITN-KSFYIVLOSA-N 499.479 6.088 0 40 JKAB COCCOc1ccc(NC(=O)C(Cc2ccc(C)cc2)(c2ccccc2)c2ccccc2)cn1 225937644 RLMPCFLJHHWEBZ-UHFFFAOYSA-N 466.581 5.583 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)C1 225979034 HVPSHZKWXCNWCC-IRXDYDNUSA-N 476.065 5.550 0 40 JKAB CC(C)(C)[C@@H]1CCC(=O)[C@@H]([C@]2(O)C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)C1 227055791 ALJGYLQPMYBFCF-AUBMYDRESA-N 459.508 5.471 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)c(C)c2nc1O)C[C@H]1CCCO1 253500581 XORUSSZGAMGYAE-JWQCQUIFSA-N 492.668 5.571 0 40 JKAB O=C(O)c1cccc(Cl)c1OCC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1 257199667 AAJTYGQNUKADPH-UHFFFAOYSA-N 480.923 5.309 0 40 JKAB CC(C)c1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)c1 257221361 DOSRLWYCZSXAFU-YNJKOYDBSA-N 483.031 6.380 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccccc3)ccc2O1 257244176 IKFBQVFCKPZSSK-SANMLTNESA-N 467.924 5.142 0 40 JKAB CC(C(=O)N1CCOC[C@H](Cc2cccc3cnccc23)C1)(c1ccccc1)c1ccccc1 257304857 SNKXGIOVOAFYRV-HSZRJFAPSA-N 450.582 5.259 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCc3cccc(F)c3)CC(=O)O)ccc2O1 257339077 ZACJHZRQIXJKIH-MHZLTWQESA-N 499.941 5.324 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1Cl 408536196 YOBNRVVJAJKKAW-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB COc1ccc(NC(=O)COc2ccc(CNc3ccccc3Cl)cc2Br)cc1 408557481 OCLLUFDGQVFNHM-UHFFFAOYSA-N 475.770 5.741 0 40 JKAB C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408558598 RXASCMLBMJOLLC-OAHLLOKOSA-N 479.385 5.579 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)ccc21 408621906 QBNWUUSPWCMIHS-UHFFFAOYSA-N 483.593 6.176 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)cc1 408637532 AFVCFNAGLWAWED-QGZVFWFLSA-N 465.347 5.541 0 40 JKAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 408656447 SIPLGJFTYISHIA-HRSBRNJNSA-N 499.394 5.128 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1Cl 408666703 OTZDBWYTXPQDTA-PNCHPQGNSA-N 471.981 5.753 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 408695116 PTJRFTIZDNMJQP-QFIPXVFZSA-N 456.539 5.039 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2ccc(C)c(Cl)c2)cc1 408698508 QJSNDDHQUAHWOC-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB CCN(c1ccc(C(=O)Nc2cccc3ccccc23)cc1)S(=O)(=O)c1ccc(SC)cc1 408701676 CJOLMYUZVLOBMA-UHFFFAOYSA-N 476.623 6.029 0 40 JKAB Cc1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408704813 TWIZQVRCIFVWFS-VWLOTQADSA-N 450.991 5.353 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(Br)c2)cc1-c1ccc2ccccc2c1 408723978 BOEAAJDBIKIXPU-UHFFFAOYSA-N 482.381 7.016 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Br)cc2)cc1-c1cccc2ccccc12 408727320 VUCBZWWDXHYWDZ-UHFFFAOYSA-N 482.381 7.016 0 40 JKAB Cc1c(Br)ccc(NC(=O)[C@@H]2CSCN2C(=O)OCc2ccccc2)c1Cl 408737780 OVJPXRAQRRNCGN-INIZCTEOSA-N 469.788 5.061 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)ccc3OCc3ccccc3)S2)cc1 408781953 DUNKFWXAYKLEGM-LWUPDDLQSA-N 495.442 6.190 0 40 JKAB O=C(COc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1Cl)Nc1ccc(F)cc1 408901908 ISNCMUBLNXURPA-FYJGNVAPSA-N 482.920 5.738 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409005979 HUVMQAGWEWDRAY-YVLHZVERSA-N 451.375 5.049 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O 409100746 UXSPCMUUCBGCFB-GIJQJNRQSA-N 498.359 5.699 0 40 JKAB Brc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCc1ccccc1 409109672 JCLVZYOYYINIDI-UHFFFAOYSA-N 460.371 7.433 0 40 JKAB CCc1ccccc1NCc1cc(I)c(OCc2ccccc2)c(OC)c1 409116330 LOODKVAJZRBHAE-UHFFFAOYSA-N 473.354 6.053 0 40 JKAB Cc1ccc(COc2c(Cl)cc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 409117444 NNOMJZNLJKFNLE-UHFFFAOYSA-N 464.392 8.285 0 40 JKAB CC(C)Oc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1Br 409128842 GYIBOAVETMMBGC-XSFVSMFZSA-N 460.393 5.905 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(CC(=O)NCc3cccs3)c12 409144707 GFOPBQROVGSGJF-NHDPSOOVSA-N 481.643 5.274 0 40 JKAB O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1C(=O)OC(c1ccccc1)c1ccccc1 409184095 WTHNSPCGXAPVLR-UHFFFAOYSA-N 490.584 7.009 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(OCC)cc2)nc1-c1ccc(OCC)cc1 409193174 DMUWUAZQADAFRT-UHFFFAOYSA-N 466.603 6.162 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 409246928 LFVLATZYDWYECS-WOJGMQOQSA-N 461.923 5.072 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409344083 JEPISJXVNRWMCK-MRXNPFEDSA-N 494.020 5.326 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(CSCc2ccc(Cl)cc2Cl)n1C 409360234 MJLZOKLJRGVGFS-UHFFFAOYSA-N 483.446 5.295 0 40 JKAB CSc1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C 409367338 SZSSADWOMDRRGW-UHFFFAOYSA-N 482.671 5.472 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc3ncccc3c1)c1cn(CCC(C)C)c3cccc(c13)N2 524732102 XFCXPXULTBXXGV-SANMLTNESA-N 464.569 5.436 0 40 JKAB biogenic CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2OC)n1 585263483 VPSAFRBNBXMTPW-UHFFFAOYSA-N 490.987 6.343 0 40 JKAB O=C(O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCc1cc(Cl)cc(Cl)c1 585266011 YRTPRJSLBVBHEL-UHFFFAOYSA-N 470.400 5.726 0 40 JKAB CCOc1ccccc1C(=O)N1CCCCCCN(C(=O)c2cccc(OC)c2)c2ccccc2C1 2037885041 SICZAQWGYBLGRF-UHFFFAOYSA-N 486.612 5.957 0 40 JKAB CC1=C[C@H](C)C[C@H](C)[C@H](Cc2cnco2)OC(=O)C(C)=CCC[C@H](C)[C@H](Cc2cnco2)OC1=O 2048392565 ZSFACGJIQJJPDW-VTOGUWPQSA-N 484.593 5.256 0 40 JKAB O=C(CSC(=S)N1CCOCC1)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 667921 RTEJGFOWWOLUPX-UHFFFAOYSA-N 461.678 5.147 0 40 JKAB COc1ccc(CN(C(=O)CSc2nnc(-c3ccccc3C)o2)c2ccc(F)cc2)cc1 882264 MVTAAHGKSPRSLG-UHFFFAOYSA-N 463.534 5.518 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 894939 VEPTYRAZOPJAOG-UHFFFAOYSA-N 461.656 6.168 0 40 JKAB CCc1ccc2nc(-c3cccc(C)c3)nc(SCC(=O)Nc3cccc(C(=O)O)c3)c2c1 922192 WAJODMSPKFZONU-UHFFFAOYSA-N 457.555 5.597 0 40 JKAB CC1(C)Cc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)nc(N)c23)CS1 1300947 JPTXKXVVCPTHCH-UHFFFAOYSA-N 480.478 5.579 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2ccco2)c1 1341635 XZVUEEYDJCEFHM-QHCPKHFHSA-N 452.576 5.182 0 40 JKAB CCN(Cc1ccccc1)C(=O)CSc1nnc(C2CCCCC2)n1-c1ccc(OC)cc1 1346759 LUUSPQFUKHLBOJ-UHFFFAOYSA-N 464.635 5.464 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)c3sc4cc(F)ccc4c3Cl)cc2c1 1359210 CQPYHRCYIBXEQY-UHFFFAOYSA-N 497.016 6.748 0 40 JKAB CCOc1ccccc1C(=O)N(CCc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O 1359381 NJNPQIVJURZOMO-UHFFFAOYSA-N 454.570 5.374 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc2c3c4c(sc3nc(C)n12)CCCC4 1372269 ZDVLQBIFPBNXPF-UHFFFAOYSA-N 465.648 5.382 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CCCC[C@H]4C)n12)CC[C@@H](C)C3 1376549 VUJPJZKAHYDESQ-HUUCEWRRSA-N 457.669 5.080 0 40 JKAB O=C1[C@H](Cc2ccccc2Br)CC2(C[C@H]1Cc1ccccc1Br)OCCO2 1409728 VZNGBHFYOAHLRE-QZTJIDSGSA-N 494.223 5.335 0 40 JKAB O=C(O)c1cc(-c2ccc(-c3cc(Cl)cc(Cl)c3)o2)nc2ccc(Br)cc12 1790024 IZXNVEGAAIKSKQ-UHFFFAOYSA-N 463.114 6.929 0 40 JKAB CCOc1ccc(-c2c(C)sc(NC(=O)c3ccccc3Br)c2C(=O)OC)cc1 1791071 VPDNKZWEUUGBOQ-UHFFFAOYSA-N 474.376 5.924 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C(C)C)ccc4o3)c2)cc1 1840372 FROYMHPRXIGBKN-UHFFFAOYSA-N 489.597 6.239 0 40 JKAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](CCC)NC(=O)OCc3ccccc3)c12 2095766 OCUZEDHFLBAEHC-HXUWFJFHSA-N 451.519 5.054 0 40 JKAB biogenic CCOc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(F)c1 2165155 WXBVVJXYXKYTSO-UCQKPKSFSA-N 483.948 6.698 0 40 JKAB COC(=O)c1ccc(OCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 2248094 DNUSHRKFEJYNJH-UHFFFAOYSA-N 462.933 5.363 0 40 JKAB COc1ccc(CCNc2ncnc3c2sc2nc(C)c4c(c23)CC(C)(C)OC4)cc1OC 2418718 BPIUIFBNXNPRFR-UHFFFAOYSA-N 464.591 5.071 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1OC 2419629 JUGCJWPTBXNLDX-LOSJGSFVSA-N 472.932 5.161 0 40 JKAB CSc1nc(NCCc2ccccc2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4 2426401 FEYWCARBCAQCGL-UHFFFAOYSA-N 468.651 6.772 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)c1 2436902 DEUJUDQHLGAVNM-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB O=C(N[C@H](Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 2688234 GFSQUAVGSKWDLI-AWEZNQCLSA-N 456.982 5.641 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccc(OC)cc4)ncnc32)cc1 2974795 RSWOEQYDJJIXJH-UHFFFAOYSA-N 450.542 6.107 0 40 JKAB O=S(=O)(Oc1ccc(Cl)cc1Cl)C(F)(F)C(F)(F)OC(Cl)(Cl)Cl 3078097 UOMARCJBSIVXCK-UHFFFAOYSA-N 460.443 5.232 0 40 JKAB O=C(CSc1nc2ccc(O)cc2c(=O)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 3236887 PFPMQZWBGCSFBG-UHFFFAOYSA-N 472.353 5.129 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1)N1CCCC1 3240895 QRHGHSMPSBGBNQ-UHFFFAOYSA-N 485.799 5.748 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)CNC(=O)c2sc3ccccc3c2Cl)c2ccc(C)cc2)cc1 3251958 CIAHJTBQRKLLJH-VWLOTQADSA-N 491.996 6.069 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C[C@@H](O)COc1ccc2oc3ccccc3c2c1 3260067 PNVMBVZVAWSCQV-HSZRJFAPSA-N 485.967 6.322 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N[C@@H]1CCCc2ccccc21 3277156 HCVFVQLHMDBELL-JOCHJYFZSA-N 466.676 5.722 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N[C@H](C)c1ccccc1 3286345 JVFAHPOIPGGOES-OAHLLOKOSA-N 469.661 5.170 0 40 JKAB CCOCCCn1c(SCC(=O)Nc2c(Cl)ccc(C)c2Cl)nc2ccccc2c1=O 3345246 QPPFXUJZJIDHFX-UHFFFAOYSA-N 480.417 5.169 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2-c2c(C)c3cc(Br)ccc3oc2=O)cc1 3352214 PIWKPHWTPCKUTR-UHFFFAOYSA-N 488.406 7.630 0 40 JKAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1ccccc1Sc1ccccc1 3355651 IPIMYAMJZBJBBB-UHFFFAOYSA-N 472.522 5.479 0 40 JKAB O=C(CN(CCC1=CCCCC1)CC(=O)Nc1ccc(F)cc1F)Nc1ccc(F)cc1F 3357608 TWWHFFMWIXXMQX-UHFFFAOYSA-N 463.475 5.013 0 40 JKAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccccc2-c2ccccc2)n1 3408559 PUXJUUBEHZDJQV-UHFFFAOYSA-N 450.951 5.532 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1ccccc1SCC(=O)N1CCc2ccccc21 3446458 FHJSCFYCTSSPPL-UHFFFAOYSA-N 478.617 5.887 0 40 JKAB O=C(CSc1cc(Cl)ccc1Cl)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 3455971 WPCIZHFUIBNHSH-UHFFFAOYSA-N 453.372 5.619 0 40 JKAB CC1(C)O[C@](C)([C@H](OC(=O)c2ccc(Br)cc2)C2CCCCC2)CC[C@H]1C(=O)O 3845885 ZEUOHNFKJGAXCN-YYDVJCTNSA-N 467.400 5.603 0 40 JKAB biogenic Cc1ccc(NCc2nnc(S[C@H](C)C(=O)Nc3c(C)cccc3C)n2-c2ccc(C)cc2)cc1 6245373 OKVIDKLUCUUUSZ-JOCHJYFZSA-N 485.657 6.232 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc2ccccc2c1 8712921 WLSCIAQQYCZRIZ-SFHVURJKSA-N 460.555 5.921 0 40 JKAB CC(C)c1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1 8756928 VOPCTMZUDICDCY-UHFFFAOYSA-N 477.977 5.631 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccccc2Cl)CC1=O 8871301 MDBSKJKQNNWRTG-LJQANCHMSA-N 475.976 5.688 0 40 JKAB Cc1c(CCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 8918144 VWQSOZYFABNBCR-SLQAJWMNSA-N 477.601 5.121 0 40 JKAB biogenic CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OCc4ccccc4Cl)cc2)N3)C1 8919662 XHSCKKVYEALVMC-CLOONOSVSA-N 495.088 7.951 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)c(C)n1Cc1cccs1 8922942 GMLQGLVOIRZTNM-OAQYLSRUSA-N 467.572 5.085 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1cccc2ccccc12 9045790 VIQISXNXRTZIHO-RUZDIDTESA-N 499.592 5.546 0 40 JKAB COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@]23c2ccccc2)cc1 9075998 RXXCHODPTODWQX-WAKHXKBOSA-N 490.559 5.377 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccccc5F)o4)cc3)nc2c1 9109965 KSBGFQCSEUJVDC-UHFFFAOYSA-N 485.540 6.638 0 40 JKAB Cc1coc2cc3oc(=O)c(CCC(=O)N4CCC(O)(c5ccc(Cl)cc5)CC4)c(C)c3cc12 9134597 CTFSSGYMGQFKSG-UHFFFAOYSA-N 479.960 5.252 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)cc1Cl 9192349 RRXWMDPDUYTJKP-UHFFFAOYSA-N 484.002 5.766 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 9252442 KZVPOYBRFFPIKO-UHFFFAOYSA-N 457.324 5.399 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)c1 9281139 FXHMAAISMBBAMM-SQJMNOBHSA-N 495.373 5.717 0 40 JKAB COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)c1 9281140 FXHMAAISMBBAMM-PXDATVDWSA-N 495.373 5.717 0 40 JKAB Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)c(Cl)c1 9293461 QSFQZOGHCVJBDV-VXKWHMMOSA-N 482.758 5.846 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1 9309100 KWMKYSZNLWRKKZ-UHFFFAOYSA-N 492.988 5.414 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(-c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cs1 9317556 BZYJUKHSXXUFGL-UHFFFAOYSA-N 459.571 5.495 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 9404263 BXGMJZOWUVJAOM-UHFFFAOYSA-N 494.576 5.234 0 40 JKAB CNc1nnc(SCC(=O)N(Cc2ccc(F)cc2)c2nc(-c3ccccc3)cs2)s1 9416593 QAWUZYIAWVULQP-UHFFFAOYSA-N 471.608 5.168 0 40 JKAB Clc1cccc(-c2nc3nc4ccccc4nc3n2-c2ccc(Br)cc2Cl)c1 9435222 GBVRQRWYKNKLDE-UHFFFAOYSA-N 470.157 6.705 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccc2ccccc2n1 9508806 DHIMLBYLRYBWTC-UHFFFAOYSA-N 451.935 5.250 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)cc1 9662154 NFVBAPRTDWKOPA-UHFFFAOYSA-N 491.661 6.047 0 40 JKAB CC(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2Oc2ccc(C(=O)c3ccccc3)cc2)CC1 9671974 SESVTAZMPNFPSO-UHFFFAOYSA-N 476.960 5.560 0 40 JKAB Cc1ccc(C)c(SCc2nc3sc(C(=O)Nc4ccc(F)cc4)c(C)c3c(=O)[nH]2)c1 9684856 FJGNLJBEDTWOAK-UHFFFAOYSA-N 453.564 5.594 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccccc3F)o2)cc1 9795464 KQXQOSCSUJJRQH-QHCPKHFHSA-N 488.544 5.354 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(OC)c(OC)c(OC)c2)c1 9973122 ZWKXBJVDQFYTLR-HFZDXXHNSA-N 480.948 5.617 0 40 JKAB Clc1ccc(-c2noc(CCCSc3nnc(Cc4cccs4)n3C3CC3)n2)cc1 10109470 AZJNBOXFZYRBAJ-UHFFFAOYSA-N 458.012 5.694 0 40 JKAB Cc1nnc(SCC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)n1-c1ccccc1 12054865 CJYSYGNAVRQEHE-UHFFFAOYSA-N 471.302 5.088 0 40 JKAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1 12140123 DYYUATRYHWTTSH-GOSISDBHSA-N 495.670 5.504 0 40 JKAB CCc1ccc(Cc2cnc(NC(=O)C3=Cc4cc(Br)ccc4OC=C3)s2)cc1 12274586 VYOJBDNAJRIXBP-UHFFFAOYSA-N 467.388 5.987 0 40 JKAB O=S(=O)(c1ccccc1Cl)n1nccc1/C(=C\c1ccccc1)Oc1ccc(Cl)cc1 12338613 ULUIIGUXACSFKW-CJLVFECKSA-N 471.365 6.004 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Cl)nc3ccccc3c2=O)cc1OC 12565684 IAHPRMCNHKTJAR-UHFFFAOYSA-N 495.988 5.096 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3CCC[C@@H]4CCCC[C@H]43)nnc2-c2ccncc2)cc1 12633366 LHMJHZYFILIHRX-WMZHIEFXSA-N 477.634 5.001 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3sc4nc(C(C)(C)C)nc(C)c4c3C)n2)s1 12772809 ZIBUVLSBCAPHDM-UHFFFAOYSA-N 499.687 5.679 0 40 JKAB CCc1sc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2)nc1-c1ccccc1 12863397 SCUJQMWREVOWII-SFHVURJKSA-N 476.577 5.023 0 40 JKAB CCc1ccc(-c2nc(C(=O)N(C)CC(=O)Nc3ccc(Br)cc3C)cs2)cc1 12998295 CDIDAKOPAOZPMI-UHFFFAOYSA-N 472.408 5.154 0 40 JKAB C[C@@H](C(=O)c1ccc(Cl)cc1)n1nc(C(=O)O[C@H](C)C(=O)c2ccc(Cl)cc2)c2ccccc21 13015892 XGNVABJKYLYYNU-JKSUJKDBSA-N 495.362 6.215 0 40 JKAB COc1ccc(CCNC(=O)c2sc3nc(CSc4cc(C)ccc4C)[nH]c(=O)c3c2C)cc1 13112512 QTNZAYBYZJAQHA-UHFFFAOYSA-N 493.654 5.183 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=C(\CCC(=O)O)c1nc2ccccc2s1 13137422 DBVKUZPCGHVIQP-SDNWHVSQSA-N 458.370 6.503 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494566 PREAFWDVEBUQHR-VWLOTQADSA-N 486.664 5.391 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4Cl)n12)CC[C@@H](C)C3 13499693 UEGCIWLBMVQLJB-LLVKDONJSA-N 458.012 5.156 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cc(Cl)ccc4OC)n12)CCCC3 13499862 JIFOXOLUCOHYMM-UHFFFAOYSA-N 488.038 5.173 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13501095 CVODEOFKUNAGRZ-MHZLTWQESA-N 498.675 5.660 0 40 JKAB CCCCc1c(O)nc(SCC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(C)c(C)c2)c1=O 13774738 NVRMEPCBIKBUOR-UHFFFAOYSA-N 472.010 5.282 0 40 JKAB Cc1cccc2cc(CN(Cc3ccco3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c12 13831850 FSGMXJQPRRSAIU-MHZLTWQESA-N 496.615 5.058 0 40 JKAB aggregator CC[C@@H](C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 13936304 CBQVHLCNYYGXPQ-GOSISDBHSA-N 481.687 6.735 0 40 JKAB CCN(C(=O)c1cc2c(C)nn(-c3ccc(Cl)cc3)c2s1)[C@H](C)C(=O)Nc1ccc(C)cc1 14360000 UTYLEHOYDXVQKQ-QGZVFWFLSA-N 481.021 5.847 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1 14405025 NPZKFSKGHMBFTF-UHFFFAOYSA-N 489.373 5.756 0 40 JKAB CC1(C)c2ccccc2N2CC(=O)N(Cc3ccccc3)[C@]21/C=C/c1ccc(Cl)cc1Cl 15222448 ZVXCYRYXXOSURT-RTHBMQBDSA-N 463.408 6.543 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C(C)C)cc3)N(Cc3ccccn3)C2=O)cc1 15525368 JMZQFVPKLSCROT-FJOMVMCCSA-N 472.614 5.674 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](c1ccccc1)N1CCC[C@@H](C)C1 15981981 IYTJUHDUNCFUMJ-NTKDMRAZSA-N 462.615 6.004 0 40 JKAB CCOc1ccccc1[C@H]1N(c2ccc(Cl)cc2)N=C(C(C)=O)N1c1ccc(Br)cc1 16693436 FJWQSKWVTBBWCT-XMMPIXPASA-N 498.808 6.429 0 40 JKAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1Cl 16955727 RYYLIVMWYHTQBX-UHFFFAOYSA-N 468.966 5.453 0 40 JKAB COC(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[C@@H](C)C3)cc1 17246224 NUICEGNQVVMSDH-CQSZACIVSA-N 462.596 6.189 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1F 17721142 GFCQWPOTDVZCGL-QHAWAJNXSA-N 457.288 5.184 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc(N3CCCC3)n2-c2ccc(C)cc2)cs1 19605105 CXVAAHJYLZQPHZ-UHFFFAOYSA-N 490.658 5.609 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)ccc3o2)cc1 20411324 VIXSWIBGJPZPMX-HNNXBMFYSA-N 469.368 7.331 0 40 JKAB CSc1nc(SCC(=O)N(c2ccccc2)c2ccccc2)c2c3c(sc2n1)CN(C)CC3 20442370 SZALOXAWFMVQOG-UHFFFAOYSA-N 492.695 5.858 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N(C)Cc4ccccc4)cc3c2)cc1C 20448052 MIABMHNDRUXBQD-UHFFFAOYSA-N 494.638 5.316 0 40 JKAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc21 20765710 UPIQBRNOLJHDFR-UHFFFAOYSA-N 460.477 5.099 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2ccc(C)cc2C)cc1 22317465 FHZRLTITJNWIKD-HSZRJFAPSA-N 464.631 5.301 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc([C@H](C)CC)ccc4o3)ccc2C)cc1 22706846 OCLWFEPABNTSCV-WOJBJXKFSA-N 470.613 7.848 0 40 JKAB Cc1cccc(NC(=S)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1Cl 22707931 CPAVLLMTJYVDLB-UHFFFAOYSA-N 472.004 6.031 0 40 JKAB O=C(Nc1cnn(Cc2ccccc2)c1)c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1 22710616 BZNHHDWLFWYKDV-UHFFFAOYSA-N 474.568 5.672 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc2c(n1-c1ccccc1)CCCC2 27414547 MXQVZUSOHFPDQF-UHFFFAOYSA-N 493.658 5.394 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CCS(=O)(=O)C1 27664055 YFHUPRUXPWKIBW-FQEVSTJZSA-N 478.397 5.012 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)c(C)c1 28209075 RVIHEQIIAWESLH-UHFFFAOYSA-N 468.575 5.735 0 40 JKAB O=C(Nc1ccc(F)cc1)c1nc(SCc2ccc(Cl)cc2)ncc1Br 28291965 YVARXPIMHJQMJD-UHFFFAOYSA-N 452.736 5.576 0 40 JKAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)N2CCCCC2)cc1 32624332 LSZYRXQFRFRJRK-SANMLTNESA-N 459.590 5.186 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(OC)cc3)cc(OCC(=O)Nc3c(C)cc(C)cc3C)c2c1 32985710 RTIKFOUWPFBUMP-UHFFFAOYSA-N 498.579 6.030 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cn(Cc4ccc(C)cc4)c4ccccc34)C2=O)o1 33780122 NGEYFYQHVVHEHO-ZMOGYAJESA-N 486.549 5.614 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)o1 33788515 QDTHNESXJDFNAY-XDHOZWIPSA-N 471.575 5.603 0 40 JKAB Cc1ccc(Cl)cc1NCc1ccc(OCC(=O)Nc2cccc(C)c2C)c(Br)c1 34762883 XVVBZAFTGMBQCH-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1 34967216 MBHCIEYRJVXKDV-UHFFFAOYSA-N 489.435 6.793 0 40 JKAB O=C(Cn1cc(C(=O)COc2ccccc2)c2ccccc21)Nc1cccc(Cl)c1Cl 35078823 WXBAUNFUGGDIFE-UHFFFAOYSA-N 453.325 5.849 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4cnn(Cc5ccccc5F)c4)c23)cc1 36619149 FAJJCYBQWVATTL-UHFFFAOYSA-N 483.503 5.412 0 40 JKAB O=C(Nc1nnc(-c2ccccc2)o1)c1cccc(NC(=O)c2ccccc2C(=O)c2ccccc2)c1 39773570 WSWPUTAVJPIVOJ-UHFFFAOYSA-N 488.503 5.472 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1Cl 72332647 JZHVNRGUCDCXCD-XUZZJYLKSA-N 483.793 6.744 0 40 JKAB Cn1ccnc1-c1sc(NC(=O)c2ccc3[nH]c(C(F)F)nc3c2)nc1-c1ccccc1 84331737 GQZAOHAURBSSFX-UHFFFAOYSA-N 450.474 5.277 0 40 JKAB CCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 86864332 VARVSEQINPNKDM-NNJJVJDCSA-N 458.727 8.570 0 40 JKAB COc1ccc(C2=NN(C(C)=O)[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c(OC)c1 95116643 ZHRISFFCDZJLAN-AREMUKBSSA-N 466.541 5.254 0 40 JKAB O=C(N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1cccs1)C(F)(F)F 100426911 LJGOUENEFWNAKB-NPMXOYFQSA-N 486.490 7.000 0 40 JKAB O=C(/C=C/c1ccccc1Cl)Nc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2 100893370 GWMZUZRCFVOQDW-UXZSZYKQSA-N 488.378 6.293 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 101361160 DZGVUFMZKLGRPH-POTDNYQPSA-N 476.557 5.300 0 40 JKAB COc1ccc2[nH]cc(CCN/C=C3/C(=O)N(c4cccc(Cl)c4)C(=O)c4ccccc43)c2c1 101504688 SMCXUHGRPFWSBY-LFVJCYFKSA-N 471.944 5.190 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OCc3ccccc3)cc2)o1 102733911 VZNCGAWSDMKPGG-LSYYVWMOSA-N 470.956 7.063 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 106521084 HZGODJXDEGJYTO-ZZTDLJEGSA-N 472.585 5.420 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc1Cl 106697226 RLVNEHQWJDKQKB-MFOYZWKCSA-N 484.332 5.311 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1OC 106721233 WWEBYHXQGPFFPA-ODLFYWEKSA-N 452.359 6.027 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 106764822 QTGIGWISPXHGDM-JLPGSUDCSA-N 479.529 5.529 0 40 JKAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccccc3)[C@@]21C 118915909 VUCXSJQWKDYYHQ-CXRORIAYSA-N 494.672 6.551 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)C5(C[C@]4(C)[C@H]3CC[C@@]21C)SCCS5 118936304 VTDLZTLYMKYEIO-UIMIUJRLSA-N 478.852 8.255 0 40 JKAB CN(C(=O)OC(C)(C)C)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 199733204 IWQYQHAVCMXYML-DEOSSOPVSA-N 477.626 6.032 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 222537828 HKOQIYZGVCGEMD-JOCHJYFZSA-N 465.421 5.484 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 223235970 DHOXSBAQBIGDAL-IBGZPJMESA-N 459.030 5.350 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 223450456 RMSKBJGNWQPNHR-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c1ccc(C)cc1 223595046 SHZJDAWYLNHDOF-UHFFFAOYSA-N 481.058 5.183 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 223782146 MXGWXSSFWDOWFU-HNNXBMFYSA-N 471.425 5.309 0 40 JKAB Cc1ccccc1CN(C(=O)CCCSc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1 223788016 SRLPDJBYLCZJCL-FQEVSTJZSA-N 473.082 5.997 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 223790929 DQOWNMLEJXFSQO-AREMUKBSSA-N 465.037 6.150 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 223796140 LICYRCXTSNZQOA-HSZRJFAPSA-N 461.071 5.605 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 223797987 GWKMPULYWDQKTP-QFIPXVFZSA-N 499.479 6.089 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 223809636 CYNOCFGJNUPBOJ-JOCHJYFZSA-N 465.034 5.685 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(N4CCCc5ccccc54)nc3)CCCC2)cc1 223984233 AHXWQZPNBFXOEH-UHFFFAOYSA-N 460.622 6.103 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccccc1C(C)(C)C 224173897 VGZATYSEUBASEE-UHFFFAOYSA-N 458.602 5.534 0 40 JKAB Cc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224204104 HRKBDZIXSGRJMK-HXUWFJFHSA-N 461.071 5.710 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224259036 CYIBKNPKXDECAQ-AREMUKBSSA-N 474.670 5.642 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1C 224261301 TWCHYHZVGZGPKW-RPBOFIJWSA-N 477.008 6.459 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2nnc(SCc3ccccc3)s2)c(Br)c1 224275577 JHEDXSHSJLEUDF-UHFFFAOYSA-N 478.437 5.734 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 224364656 JVFUGPQWHYLNFX-UHFFFAOYSA-N 482.989 5.420 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224391025 DDJGOIMDCZEVSQ-AREMUKBSSA-N 492.660 5.781 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224633707 XKWXAORFCZYDEN-INIZCTEOSA-N 453.435 5.170 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1CSc1ccc(C)cc1 224668347 WHGBHUUWLYLFSS-UHFFFAOYSA-N 472.006 6.609 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1CSc1ccc(Cl)cc1 224680415 HBSNBZMLJAEBRA-UHFFFAOYSA-N 495.088 6.610 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 224843300 KNYJKNVFHDKZAX-QFIPXVFZSA-N 465.421 5.260 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 224993588 OIZHZKCCPVYAGZ-UHFFFAOYSA-N 454.404 5.933 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 225068234 QNAZLJQKEDXGMR-SANMLTNESA-N 466.691 5.793 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225118275 DYJFKXRTBXAQFW-NDEPHWFRSA-N 476.705 6.481 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225127874 CYIZEIGJWRKYII-VWLOTQADSA-N 485.628 5.222 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1Cl 225201008 MYIMILGEQOUOMX-KRWDZBQOSA-N 491.857 5.511 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)(C)C 225351016 GKYFAYUVXAOMIX-AREMUKBSSA-N 494.676 5.628 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 225372134 OANYKFNCQRYLRZ-XZOQPEGZSA-N 472.629 5.549 0 40 JKAB C[C@@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)C1 225523227 BHKKDQPDGOGVNS-NHCUHLMSSA-N 455.042 6.147 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(Cl)cc1 225548375 MNSIVLPENIQABZ-XMMPIXPASA-N 467.034 5.127 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCN4C[C@@H](C)C[C@@H](C)C4)cc3)CCCCC2)cc1 225559043 RHTGYTCCGBCPCA-ZRZAMGCNSA-N 464.650 5.893 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 225613782 ZZIVMJGJSVFNPO-CYBMUJFWSA-N 492.230 5.621 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 225616573 KIBUAOKEJKCWSY-JPYJTQIMSA-N 477.070 5.304 0 40 JKAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccc(OC)cc3)ccc21 225698419 QPKCITIZZFCFAP-UHFFFAOYSA-N 490.990 5.338 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 225713996 PGMXZFSKKYOQTR-MGPUTAFESA-N 485.839 5.748 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225728965 AOZCKOFTRLBKCF-MHZLTWQESA-N 474.670 5.499 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1Cl 225799062 MOTOQAPDTWAZND-UHFFFAOYSA-N 495.409 5.228 0 40 JKAB FC(F)(F)c1cc(NC(=S)NC2(CCc3ccccc3Cl)CCCC2)ccc1Cl 225854922 GGMHXZGEZPVYNA-UHFFFAOYSA-N 461.380 7.244 0 40 JKAB O=C(O)c1ccc([C@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1COc1ccccc1Cl 257240547 HUASAVVSAJDSDU-JOCHJYFZSA-N 485.367 5.572 0 40 JKAB CCc1ccc(N(CC(=O)N[C@H](CC)c2ccc(OC)c(C)c2)S(=O)(=O)c2ccccc2)cc1 260795839 LWDNHRJJNNIAIH-RUZDIDTESA-N 480.630 5.029 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2)cc1 260938943 PWUNESGJJMYJJN-OAQYLSRUSA-N 450.604 5.236 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1C 260953283 ZVNFFWYYGCHZPB-KBMIEXCESA-N 499.032 5.099 0 40 JKAB Cc1ccc(CNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408544718 IYVPSGOSGITJQI-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)Cc2ccccc2)cc1C 408552049 NOPNTBPRZGOZIY-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Br)c1OC(C)C 408556669 LBIORIRZFBRXFA-LJQANCHMSA-N 456.789 5.677 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=O)c3cccc4c(Br)cccc34)nn12 408573760 NZPDNXZLTDSTEP-UHFFFAOYSA-N 464.348 5.329 0 40 JKAB CCc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(C)cc3C)cc3cc(Cl)ccc32)cc1 408577717 JBIWETRCXHKHSJ-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)ccc1OCc1cccc(C(=O)O)c1 408631988 CCYMXKTVKUOYAX-XKZIYDEJSA-N 476.510 5.067 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)N4CCCCCC4)c3)c3cccc(C)c3n2)cc1 408687630 UZBWZQKWJCMLPM-UHFFFAOYSA-N 477.608 6.787 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Cl)cc3)n2)cc1 408694357 JMSAZMBDXAYTPF-UHFFFAOYSA-N 453.329 5.892 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(F)cc3)n2)cc1 408696034 VJAZVPLPJOJQNA-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cc(Cl)ccc3C)n2)c1 408697635 IVPPOTJPJWWJDQ-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(Cl)cc1C(F)(F)F 408701987 IRJYNGCHMRGJBA-UHFFFAOYSA-N 490.931 5.184 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705214 ZTXFRFHINJFYNL-XHCCPWGMSA-N 479.045 5.865 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)ccc1OCc1ccc(F)cc1 408804851 ZSYFGJZNTXYGFM-UHFFFAOYSA-N 467.517 5.705 0 40 JKAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1OC 408906000 BYXBKOKUIFPBRM-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3)C2=O)cc1C 408930097 SALYJZSTTJWRDB-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 408970654 JUOXLBHGHLKVAX-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2cccc3ccccc23)C1=O 409020973 WIXSQFZTDGWSDZ-BDFKGGEMSA-N 461.539 5.407 0 40 JKAB O=C1Nc2ccccc2S/C1=C\c1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1 409095345 HOVSNPDIJUIUOQ-NHDPSOOVSA-N 462.785 7.311 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 409142457 DFPPAYMJCGYDKB-QHCPKHFHSA-N 467.974 5.734 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1Cl 409177466 AZMZJWUHHYTMSX-RGVLZGJSSA-N 487.364 6.237 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(Cl)ccc4OC)o3)C2=O)cc1 409178354 LCSYCVFBVWWSIU-LPYMAVHISA-N 496.972 5.846 0 40 JKAB S=C(c1cn(Cc2ccccc2Cl)c2ccc(Br)cc12)N1CCc2ccccc2C1 409205576 QTJCPOVOIYLBKC-UHFFFAOYSA-N 495.873 6.839 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC 409220086 UBZRMPYCTIQQQO-NLLJVSSUSA-N 492.956 5.340 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OCC)c2)C1=O 409231720 LRLUCZCEKQTSQK-DEDYPNTBSA-N 490.419 6.182 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCc2ccc(C(=O)O)cc2)=N[C@@H]1c1ccccc1 409332204 CPUIGVDAPJODQZ-HSZRJFAPSA-N 472.566 5.293 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(OCC)c2)C1=O 409353570 NNLRBSSDYYXFKU-HYARGMPZSA-N 468.575 5.166 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1c(F)cccc1Cl)c1cn(CCC(C)C)c3cccc(c13)N2 524735155 AETPPBZWYGEAIF-HSZRJFAPSA-N 465.956 5.680 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2nc([C@H]3CCCN3Cc3ccc(Cl)cn3)cs2)cc1 585268773 IBSLJCHLSVQVNY-OAQYLSRUSA-N 455.027 6.078 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)CCc1nnc(C(C)C)o1 643582310 RKYPKPMDJPVMTD-QHCPKHFHSA-N 476.621 5.574 0 40 JKAB COCC(=O)N1CCCCCCCCN(C(=O)c2cccc(Br)c2)Cc2ccccc21 643588871 KLHPEBHIYOPPNN-UHFFFAOYSA-N 487.438 5.425 0 40 JKAB COc1ccccc1CN1CC[C@H]2CC(=O)Nc3cc(-c4cccnc4)ccc3OCC[C@H]2C1 1534646244 FPCXGVJDCQYXEG-GMAHTHKFSA-N 457.574 5.007 0 40 JKAB CCO[C@](C(=O)c1ccccc1)(c1ccccc1)[C@@](OCC)(C(=O)c1ccccc1)c1ccccc1 1857778727 USNFWNVYHALXGO-ACHIHNKUSA-N 478.588 6.616 0 40 JKAB c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4ccccc4)n3)c2)cc1 1942116946 KROWLMTWCATHPR-UHFFFAOYSA-N 460.580 8.812 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)c2cc(Cl)cc(Cl)c2)Cc2ccccc21 2037884855 BCRBDXUDKKODCF-UHFFFAOYSA-N 489.487 7.369 0 40 JKAB COC(=O)c1c(NC(NC(=O)c2ccco2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2 721267 INGMCCWSRFDOTR-UHFFFAOYSA-N 484.418 5.059 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)Nc3cccc(Cl)c3)cc2c1 879854 SZWBUZZYDHDSJA-UHFFFAOYSA-N 463.990 5.589 0 40 JKAB Cc1ccccc1Oc1cc(NC(=O)Cc2ccc(F)cc2)cc(NC(=O)Cc2ccc(F)cc2)c1 1054664 KLGDDMYEIRYISZ-UHFFFAOYSA-N 486.518 6.428 0 40 JKAB COc1ccc2nc(Cl)c([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)CCCC(=O)O)cc2c1 1305402 AZZLRESVBGGGBD-JOCHJYFZSA-N 465.937 5.138 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375255 BWBGLMQYGSFQOV-XMMPIXPASA-N 476.650 5.462 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(OC(=O)/C=C/c3ccccc3)cc12 1832485 VNJSYWPAPLJIMK-CXUHLZMHSA-N 459.929 6.388 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 2092229 FXKNWJGVHGCPPC-MWTRTKDXSA-N 465.546 5.613 0 40 JKAB biogenic Cc1ccc(Cl)cc1NCc1cc(Br)ccc1OCc1cccc2ccccc12 2093847 BYDJYQBAMSRANG-UHFFFAOYSA-N 466.806 7.755 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)NCCCCCC(=O)O)c(C)c3cc2c1-c1ccccc1 2113001 SVYZUCPGSURQMN-UHFFFAOYSA-N 461.514 5.127 0 40 JKAB biogenic CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1 2149341 QDXBALMFVQFFLF-WNJJXGMVSA-N 463.581 5.176 0 40 JKAB biogenic Cn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1cccs1 2234094 JZYGRJUGWXJMOU-UHFFFAOYSA-N 466.432 5.312 0 40 JKAB Clc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2cccc(Cl)c2)cc1 2340945 ALPILWKBFJGSLV-UHFFFAOYSA-N 462.405 7.687 0 40 JKAB Nc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2O)c(-c2ccccc2)c(C(F)(F)F)n1 2355024 DEROLZJJKRRSJI-UHFFFAOYSA-N 471.866 6.350 0 40 JKAB biogenic CCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 2415935 VVHPHOUODLAZMB-UHFFFAOYSA-N 454.939 5.226 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)c(C)c1 2590215 RQRHMKMKSZQAIY-UHFFFAOYSA-N 452.004 6.360 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1-c1ccncc1 2617823 OHRUSWBKTVFQOL-IBGZPJMESA-N 465.582 5.910 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)Nc1ccc(F)cc1 2636289 BXVOVZZNUIJBGX-UHFFFAOYSA-N 497.393 5.626 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccc(Br)cc1Cl 2654660 GEKYEBIKGKQUBB-UHFFFAOYSA-N 499.748 5.160 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4)cc3N2)cc1OC 3011036 VSUMWZAIVMTQNV-BEFAXECRSA-N 480.874 5.466 0 40 JKAB Cc1ccc(CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1 3134856 QCIUCXARCPZTBG-UHFFFAOYSA-N 486.493 7.608 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc(-c2cccs2)nc2ccccc12 3202111 GZNLSHIOCROGTM-UHFFFAOYSA-N 483.515 6.071 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2C)c1 3247370 VWVAJSNJMVLFJW-UHFFFAOYSA-N 469.570 5.463 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 3354207 WYHJIURMVAFUCE-FQEVSTJZSA-N 453.542 5.848 0 40 JKAB CCCCn1c(Sc2ncnc3scc(-c4ccc(C)cc4)c23)nnc1[C@H](CC)N(C)C 3438583 JMSCSGMRLOZMHZ-IBGZPJMESA-N 466.680 6.222 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3 3446822 KBHNONPYYAYISE-UHFFFAOYSA-N 493.629 5.368 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2cccnc2)c2cc3sc(=O)oc3c3ccccc23)cc1 3653914 PTQDQJPJMPQYJL-UHFFFAOYSA-N 490.562 5.001 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656153 IVTVPNLCGPMOJL-VWLOTQADSA-N 487.483 5.195 0 40 JKAB O=C(NCc1ccncc1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 6154220 ZRWPXIOMEODOFE-ITYLOYPMSA-N 483.955 5.615 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c23)cc1 8441404 FSQJNHHIPXXOPI-UHFFFAOYSA-N 454.982 7.405 0 40 JKAB C[C@H]1CC[C@@H]2C[C@H](C)CC[C@H]2N1C(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 8444840 OYOKCOXTBXCBKO-UNMKOGDSSA-N 482.550 5.943 0 40 JKAB COc1ccccc1/C=C(/CC(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2s1 8685049 OTYUWRLRYMWTLE-UYRXBGFRSA-N 458.539 5.281 0 40 JKAB C[C@H](c1nnc(SCc2cc(-c3ccco3)on2)n1-c1ccc(Cl)cc1)N1CCCCC1 8710826 SBPMPUDVZADFAK-MRXNPFEDSA-N 469.998 6.008 0 40 JKAB Cc1ccc(NC(=O)[C@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)cc1 8758971 OONFWMIBNBUCEW-FQEVSTJZSA-N 471.988 6.012 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1F)c1cccc(Cl)c1 8810229 ZSRUAERXFDNNEJ-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB O=c1/c(=C/c2cc(Cl)ccc2OCc2c(F)cccc2Cl)sc2nc3ccccc3n12 8854252 LWPJGBMFJAKPIK-NHDPSOOVSA-N 471.340 5.482 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 8915913 YGIFHYSGILNEER-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1cccc2c(Br)cccc12 9111431 JGDIIJXSQSIPCL-UHFFFAOYSA-N 478.733 6.711 0 40 JKAB O=C(Cc1csc(-c2ccccc2)n1)Nc1nnc(SCc2ccc(Cl)cc2)s1 9120584 FZCFOKRVWAFFCP-UHFFFAOYSA-N 459.021 5.789 0 40 JKAB CCOc1cc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccccc1Cl 9123885 JSJURMLDPYMRIA-DHTPLPAHSA-N 489.015 5.955 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)cc2)cc1Cl 9237203 SCRYCBBZIZVNNV-FGZHOGPDSA-N 492.004 5.313 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(Cl)c2C)cc1 9238191 UWSFWRBNBNSIGQ-YADHBBJMSA-N 476.005 5.613 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cccc(C(=O)Nc2nccs2)c1 9287713 DJDLAQIQNYOOLQ-UHFFFAOYSA-N 450.347 5.500 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1F 9295947 KZGPKXIKIIPREG-OYKKKHCWSA-N 497.975 6.693 0 40 JKAB COc1cccc(-c2c([C@H]3c4ccccc4C(=O)N3[C@@H](C)c3ccccc3)c3ccccc3n2C)c1 9355596 NLZDODUIFREZOP-JCOAXYOVSA-N 472.588 7.160 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)n2)cc1OC 9363735 TUAORHWUPULFPQ-UHFFFAOYSA-N 467.550 6.295 0 40 JKAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccccc1Cl 9382859 OUPMIVUMWNBJIJ-UHFFFAOYSA-N 479.030 5.946 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCSc1c(-c2ccccc2)[nH]c2ccccc12 9414744 BLUREMKXMFHNBW-UHFFFAOYSA-N 453.567 5.716 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OP1(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1 9494615 ILNDRNPLRNSGRF-QHLUZPDOSA-N 486.548 9.017 0 40 JKAB COc1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccc(OC)c4)nc3C)nn2)cc1 9577983 PVTRBPKHHKUKOD-UHFFFAOYSA-N 478.599 5.324 0 40 JKAB CCOc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc(Br)c1O 9593079 RUIRUFQHFFBDGE-HTAPYJJXSA-N 471.376 5.857 0 40 JKAB CCN(C(=O)Nc1ccc(OC)c(OC)c1)c1nc(-c2ccc(Br)cc2)cs1 9606924 IIZDIWAMHLOXAP-UHFFFAOYSA-N 462.369 5.648 0 40 JKAB O=C1N/C(=C\c2c(OCc3ccccc3Cl)ccc3ccccc23)C(=O)N1c1cccc(Cl)c1 9763447 YMSGMCBEVIAELX-IWIPYMOSSA-N 489.358 6.823 0 40 JKAB CCOc1ccc2nc(N(Cc3ccncc3)C(=O)c3ccc(S(=O)(=O)C(C)C)cc3)sc2c1 10254403 APNXZIVABJUKOM-UHFFFAOYSA-N 495.626 5.119 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2N1S(=O)(=O)c1ccccc1 10325566 QXSRQNYKTVARLQ-OAHLLOKOSA-N 460.477 5.098 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(CN2CCCCC2)cc1 10328112 ZZUNIBWGZBIQTF-UHFFFAOYSA-N 484.021 5.379 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3cccc(Cl)c3)cc2C)cc1 10331168 CDQVSOUVFJEHQT-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2Cl)cc1)c1cccc(Cl)c1Cl 10335680 BWRYCPJTAWVBMX-UHFFFAOYSA-N 497.831 5.543 0 40 JKAB O=c1c2c3c(sc2nc(SCc2nnc(-c4ccccc4Cl)o2)n1Cc1ccco1)CCC3 11128381 FLSKRSOXJJPCKW-UHFFFAOYSA-N 497.001 5.584 0 40 JKAB Nc1ncc(-c2ccc(Br)cc2)c(-c2ccc(OCc3ccccc3Cl)cc2O)n1 11866393 LYRJJSGTROUNPM-UHFFFAOYSA-N 482.765 6.093 0 40 JKAB biogenic COc1cc2c(cc1OC)[C@@H](COc1ccc(C(C)C)cc1)N(C(=O)[C@@H](C)Oc1ccccc1)CC2 11882613 NRCPSWJXAUQOJG-JIPXPUAJSA-N 489.612 5.800 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1ccc(C)cc1 12489094 CYFCPBJBCNWSFM-VWLOTQADSA-N 491.657 5.174 0 40 JKAB COc1cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc(Cl)c1OCC(C)C 12603304 JFKMHBMHNZIPKJ-FQEVSTJZSA-N 462.377 5.290 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OC(=O)CCCNC(=O)OCc3ccccc3)ccc12 12661806 DEZAOZSAGADTKM-UHFFFAOYSA-N 451.519 5.056 0 40 JKAB biogenic Cc1ccccc1C(=O)Nc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3CCCCC3)n2)cc1 12712221 LTSSOYXFUMDKGC-UHFFFAOYSA-N 479.584 5.185 0 40 JKAB COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4Cl)o3)n2C[C@H]2CCCO2)cc1 13009989 ZTODZQZOVDYOSQ-QGZVFWFLSA-N 483.981 5.128 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(CCc2ccccc2C)C(=O)c2ccco2)c1OC 13025929 DGLPIGRSWFZLEI-AREMUKBSSA-N 490.600 5.090 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1nsc(Cl)c1Cl)C1CCCCC1 13027199 FKMCFGRRUMGLQQ-FQEVSTJZSA-N 498.451 6.164 0 40 JKAB CCC[C@@H](CNC(=O)COc1cccc(C(=O)NCc2ccccc2)c1)c1ccc(Cl)cc1Cl 13028272 GXPWKXWQDPXSGA-NRFANRHFSA-N 499.438 6.002 0 40 JKAB C[C@@H](OC(=O)COc1ccccc1-c1ccccc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13072316 ALVIJXXUHWMOEI-MRXNPFEDSA-N 494.519 5.705 0 40 JKAB O=C(CCCSc1ccc(Cl)cc1)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 13138024 VAEZYSAYGCFLAN-VWLOTQADSA-N 472.965 6.703 0 40 JKAB O=C(COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1)Nc1ccccc1 13146464 TZQMKMWDNMWVTN-UHFFFAOYSA-N 451.931 6.174 0 40 JKAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c1 13149926 XLOQIYFPMTYUAY-UHFFFAOYSA-N 490.031 5.146 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2 13496209 NZOIFJXYKYIPEX-HHHXNRCGSA-N 486.612 5.455 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2Cl)cc1 13497748 SWBLEEYAGSJLDH-VWLOTQADSA-N 483.033 5.786 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500812 QGNOHTSYGCXYAV-AREMUKBSSA-N 496.615 5.316 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500967 SXMHSDONJURGQT-DEOSSOPVSA-N 488.617 5.069 0 40 JKAB CCN(c1ccc2sc(C(=O)N3CCCCCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13610003 WKRYWIRPISSLQA-UHFFFAOYSA-N 456.633 5.441 0 40 JKAB CCCN1C(=O)[C@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 13635390 JHZRLCYRFSBRCY-NDEPHWFRSA-N 456.590 5.069 0 40 JKAB CC(C)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13678219 DHDNDUQTTRAKBD-INIZCTEOSA-N 469.434 5.297 0 40 JKAB CC1(C)CC(NC(=O)[C@H](NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)CC(C)(C)N1 13727951 VZAPSFVFTMKZJL-HHHXNRCGSA-N 483.656 5.101 0 40 JKAB O=c1oc2c3c(ccc2cc1-c1ccccc1OC(F)(F)F)OCN(Cc1cccnc1)C3 13734343 YVTIBWAJEKEBAQ-UHFFFAOYSA-N 454.404 5.106 0 40 JKAB O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(NC(=S)Nc2ccccc2F)cc1 13937370 BLAGYYRHUIXNGR-UHFFFAOYSA-N 470.378 5.742 0 40 JKAB CCCCC(=O)Nc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)cc1 13944578 BKQFDSAGPGNWPA-IBGZPJMESA-N 491.617 5.056 0 40 JKAB COc1cc2sc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)nc2cc1Cl 14270848 KCNNMTOCAJTUFQ-UHFFFAOYSA-N 453.976 5.752 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 14272093 UBTODMZVJAMHOG-FYWRMAATSA-N 453.929 7.104 0 40 JKAB CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c12 16031467 ZNDQXRLSYPBFHW-OAQYLSRUSA-N 490.556 5.187 0 40 JKAB biogenic Clc1cccc(N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(Br)cc2)c1 16398901 CEUXLCWSVPTFKV-OAQYLSRUSA-N 490.626 7.221 0 40 JKAB COc1c(Br)cc(Br)cc1CNC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 16605846 JDGYQLYPCLCXOE-GOSFSIBNSA-N 457.250 6.059 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3c(C)cccc3C)CC2=O)cc1 16903454 SLEJOSFULHNTDO-NOZRDPDXSA-N 483.612 5.176 0 40 JKAB CCN1CCN(c2nc(Nc3ccc(SC(F)F)cc3)c3cnn(-c4ccccc4)c3n2)CC1 17288703 SJCLZHRROCMWMM-UHFFFAOYSA-N 481.576 5.016 0 40 JKAB CN(CC(=O)Nc1ccccc1Br)C(=O)CSC(c1ccccc1)c1ccccc1 18019433 WALDWYVIXHRQDE-UHFFFAOYSA-N 483.431 5.369 0 40 JKAB O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(-c2cc(Cl)cc(Cl)c2)o1 20140111 CPZHURLPJJMWHG-UHFFFAOYSA-N 462.716 6.911 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl 20152295 JSQLJZUSGUAJKB-UHFFFAOYSA-N 466.946 5.381 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(C(=O)OC2CCCCC2)cc1 20412168 ZFNVBHHCKWVMRI-JQIJEIRASA-N 484.379 7.395 0 40 JKAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(OCCC(C)C)cc2)n2c1nc1ccccc12 20675167 NEHHOVIWUVKHMN-LOSJGSFVSA-N 477.605 5.377 0 40 JKAB O=C(c1cccc(OCc2ccccc2Cl)c1)N(Cc1nc(-c2ccccc2)no1)C1CCCC1 22256452 QUWONXVBDAPMEF-UHFFFAOYSA-N 487.987 6.554 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccccc2)cc1Cl 22275121 LGLXAXQUJHXDKN-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccc(C)cc4)cc3)nc2c1 22709673 PXJAUDHZKOKJLC-SFHVURJKSA-N 473.598 6.209 0 40 JKAB Cc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)c(C)c2-c2ccc(Cl)c(Cl)c2)cc1Cl 22757109 MBTCTDRTGXSNSH-UHFFFAOYSA-N 496.652 9.090 0 40 JKAB COc1cccc(NC(=O)CN(C)C(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)c1 24591933 MXIRAYRNIKTIJT-UHFFFAOYSA-N 492.626 5.179 0 40 JKAB Cc1ccccc1OCc1nnc(SCc2coc(-c3cccs3)n2)n1-c1ccccc1 24873964 YLZSUCFGGZWPIG-UHFFFAOYSA-N 460.584 6.164 0 40 JKAB O=P(O)(O)[C@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1 27987277 JNJYLQHGKLUTIX-LJAQVGFWSA-N 495.519 6.172 0 40 JKAB CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccc(Cl)cc1 28296099 SZLRKEHFVMUPHA-FQEVSTJZSA-N 476.802 5.570 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Cn1c(C(F)(F)F)nc3ccccc31)CC2 29762172 VREXCHOWPBRZCX-RUZDIDTESA-N 495.501 5.247 0 40 JKAB CC[C@@H](C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccccc1)S(C)(=O)=O 30850734 GSXGIAPICPWSPT-VWLOTQADSA-N 492.641 5.398 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccccc2Cl)CC1=O 31903503 LHYXZQBDCOETSC-GOSISDBHSA-N 461.949 5.298 0 40 JKAB CCOc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 33573912 UKURQWXPCWVWPH-UHFFFAOYSA-N 489.262 6.505 0 40 JKAB Cc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)c(Cl)c1 35399991 UZFLYHCTWVDINI-UHFFFAOYSA-N 470.960 5.308 0 40 JKAB CC1=C[C@@H](CNCc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(COc2ccc(F)cc2)o1 35442713 NBDLCJRRQOQVHN-HWBMXIPRSA-N 464.585 5.370 0 40 JKAB biogenic,in-vitro O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 35646234 NJFRWXMXLPKKNJ-ZDLGFXPLSA-N 483.298 7.164 0 40 JKAB Cc1ccccc1[C@@H]1CC(c2ccccc2NS(=O)(=O)c2ccccc2)=NN1C(=O)c1ccccc1 35684004 WTPMNHPIBRKEIG-NDEPHWFRSA-N 495.604 5.787 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)nnc2c1-c1cccc(Cl)c1 40385210 XDKGAFZPPXJXII-UHFFFAOYSA-N 456.333 5.114 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)c(Cl)c3)cnc2SCC(=O)N2CCCCC2)cc1 44086586 KUKOBZNNKDULCJ-UHFFFAOYSA-N 460.430 6.259 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 44802958 SDSLITYRQYCCKI-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB O=C(c1ccc(CN2CCCc3ccccc32)cc1)N1CCN(C/C=C/c2ccccc2)CC1 44880102 UOFZKAGDPJCXTA-UXBLZVDNSA-N 451.614 5.111 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(NC(=O)C(C)(C)Oc3ccc(Br)cc3)cc2)c1 57316027 BVQHWTCZVBDHKY-UHFFFAOYSA-N 467.363 5.806 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)c(C)c1 57486287 CWFZJNXDESFZSR-UHFFFAOYSA-N 459.571 5.296 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1F 57487533 NMOYPYQIYCEZHJ-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB Cc1ccc([C@@H](c2nnnn2C2CCCC2)N(Cc2ccc(Cl)cc2)C[C@@H]2CCCO2)cc1 57614178 XUUFZDDQSYAABY-DQEYMECFSA-N 466.029 5.521 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccc(Cl)cc4)cc23)cc1 57720887 ISTYYCLULMORJA-UHFFFAOYSA-N 470.960 5.333 0 40 JKAB Cc1nc(COc2ccccc2/C=C/C(=O)Nc2ccc(C(=O)N3CCSCC3)cc2C)cs1 62595217 FXBLENWQXMWOOV-CSKARUKUSA-N 493.654 5.180 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4ccccc4C(F)(F)F)nccn3n2)cc1C 67289710 FKQPDIZCWBALEJ-UHFFFAOYSA-N 456.493 5.763 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)c(Br)c1 67290011 KSXGFACJHYTHIY-UHFFFAOYSA-N 481.419 5.815 0 40 JKAB COc1cccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1 70666129 FZLYZYQGEJXUFV-LQXYMEBESA-N 497.720 6.041 0 40 JKAB biogenic C[C@@H]1CCCCN1C(=O)c1cc(I)ccc1NC(=O)c1ccc(Cl)cc1 71415969 LMYRTTMWLFXNGB-CYBMUJFWSA-N 482.749 5.212 0 40 JKAB CC1(C)C[C@H]2C[C@](C)(CN2P(=O)(/C=C(\Cl)c2ccccc2)/C=C(/Cl)c2ccccc2)C1 84673320 UZBBMJVJRGCNLR-WKGYPHGLSA-N 474.412 8.640 0 40 JKAB O=C(CSc1ncnc2ccccc12)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 95946649 IWEIPAHEEGTLBX-DKTBLOMDSA-N 470.554 5.731 0 40 JKAB Cc1ncc(CN2CCCC[C@H]2CCO)c2cc(-c3cc(=O)oc4cc5c(cc34)CCC5)oc12 96116478 NLKDRXVWMDUWSV-NRFANRHFSA-N 458.558 5.135 0 40 JKAB biogenic Cc1ccc(CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)C2=O)c(C)c1 96234366 BGOXUZBERRYVES-SRZZPIQSSA-N 458.366 7.107 0 40 JKAB O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCc1ccccc1)OCc1ccccc1 96581679 NEEQHKCGIQMGHR-LJAQVGFWSA-N 494.591 5.420 0 40 JKAB Cc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)cc1 102523813 AMWVGTBSLOIBQC-SMSORMJASA-N 480.564 6.410 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1cccc2ccccc12 102697881 DFOOCTZQRWWJOD-CCDWMCETSA-N 454.913 5.544 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc3ccccc23)C(=O)N1c1ccc(Cl)cc1 102707307 IWRYMFUIBSOYMV-CCDWMCETSA-N 454.913 5.544 0 40 JKAB Cc1ccc(-n2nc(C)c([C@@H](c3cccc(O)c3)c3c(C)[nH]n(-c4ccc(C)cc4)c3=O)c2O)cc1 102835937 MSEGNVWBYBIFCF-MHZLTWQESA-N 480.568 5.176 0 40 JKAB CCOc1ccccc1[C@@H]1CC2=Nc3ccccc3N(C(C)=O)[C@H](c3ccc(OC)cc3)C2=C(O)C1 103871075 GOPFOEVSIFRUTN-IIMAJNMQSA-N 482.580 6.664 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c(Cl)c1 104573768 AQOILVMIYZBPLJ-VKFLQFAXSA-N 454.792 5.254 0 40 JKAB CCc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 113933417 QHGMIWRXAYRSSQ-UHFFFAOYSA-N 454.617 5.113 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccc(OC)cc1 113962905 XRABMYHIWNFGDC-RUZDIDTESA-N 480.630 5.159 0 40 JKAB CCSC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118929440 YHZGZGRZDIHNML-RUCZSRCTSA-N 460.724 7.193 0 40 JKAB CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118931907 SNLRWRYYFMQYJK-OFHKWCIMSA-N 456.755 8.452 0 40 JKAB C[C@H](CCC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118933636 QCJXYGKZZVQRCU-YXNOYHBPSA-N 452.679 6.276 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 222862999 ASSVHMWQLIASEV-CQSZACIVSA-N 455.813 5.521 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc2C)cc1 222933228 CVZUFRNUENRWQF-HXUWFJFHSA-N 462.615 5.474 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc2c(c1)CCCC2 222933989 OQKRBLBNJXTGBX-KRWDZBQOSA-N 469.006 5.511 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 223085242 HDXIJUAKPSVMCI-VWLOTQADSA-N 481.061 5.349 0 40 JKAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223285386 GXHKIEVOAJHTIY-SFTDATJTSA-N 461.418 5.183 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(CC)cc1 223322270 FCRYOWISNBIDIS-SFHVURJKSA-N 463.449 5.822 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1Cl 223325906 QFYOOLVRLNAHGW-IMRHEYAYSA-N 453.995 5.455 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1C 223361212 KEVJSZAANPQEIU-VWLOTQADSA-N 479.020 5.112 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1 223441777 KLFPNCRBWWAHRL-MHZLTWQESA-N 490.619 5.278 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223546187 PYZVXNOLTXEGDD-DHIUTWEWSA-N 479.531 5.459 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 223643081 ZLHZILLIZXYNIL-QHCPKHFHSA-N 459.030 5.368 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1 223911677 SKMOXLJWCHDECZ-RRPNLBNLSA-N 484.625 5.983 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1c1ccc2c(c1)OCO2 224027311 UUKRNMUEZGTJIY-NSOVKSMOSA-N 490.588 5.931 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224322121 ONQRYQZAKXTFMT-HHHXNRCGSA-N 491.075 6.054 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 224349484 WVWUPITWOJWNMG-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 224612552 GRADUQSDCBGIAI-XZOQPEGZSA-N 491.414 5.518 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224664082 JHOQBXVRJHLOPD-FQEVSTJZSA-N 457.014 5.120 0 40 JKAB Cc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224734247 QUCIYYWZFZGMRN-HXUWFJFHSA-N 473.082 5.997 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)cc2)S(C)(=O)=O)c1C 224745453 HZQYKMCHQWMALT-UHFFFAOYSA-N 498.604 6.421 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224809318 IURIGIKFKZCIDT-PMERELPUSA-N 498.667 5.635 0 40 JKAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c1C 224926982 YMNJTBPKZKVDEN-GOTSBHOMSA-N 499.478 5.394 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224947593 QRJCUBQVTMLVAG-NDEPHWFRSA-N 490.619 5.458 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)ccc2C)cc1C 224954216 RIZXPBZEIJUXLK-UHFFFAOYSA-N 477.630 5.655 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 224973401 OVBDWRWRMBYXAF-UHFFFAOYSA-N 476.985 5.989 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)n1-c1cccnc1 225039720 MSBYLIBNFKETDJ-IZZNHLLZSA-N 468.630 5.050 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 225315571 MPJMDNVFAOTRAL-DLBZAZTESA-N 497.488 5.567 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 225355075 ZBCUODQUFCSUNU-IZZNHLLZSA-N 499.592 6.004 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1 225513780 PMIFTZPWYCXVLC-HHHXNRCGSA-N 476.592 5.069 0 40 JKAB O=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2ccc(Cl)cc2)n1Cc1ccccc1 225543009 XESXOVJNBYCRNS-UHFFFAOYSA-N 457.986 6.386 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 225556511 IGZQBYKDWGQBHV-OAHLLOKOSA-N 471.425 5.308 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 225629673 NJVSBBXEEXWTDU-HYBUGGRVSA-N 459.030 5.530 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225633423 LCSZJQOYEOUCKR-QGZVFWFLSA-N 467.462 5.726 0 40 JKAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl)c1ccccc1C 225807348 CVLGHLXHNDODCS-OAQYLSRUSA-N 487.046 5.503 0 40 JKAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@H]1c1cncc(Oc2ccc(Cl)cc2)n1 257246011 ISBHJKYADHGNLC-QHCPKHFHSA-N 459.937 5.144 0 40 JKAB Cc1ncsc1-c1ncccc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C)[C@H]2Cc1ccccc1 257328393 XFKMLZSLWKRCFQ-KGRBZTTASA-N 472.658 5.212 0 40 JKAB O=C(c1ccc(NCc2cccnc2)cc1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257337086 YRHNHYGCZNLUEX-RUZDIDTESA-N 469.976 5.781 0 40 JKAB CC1(C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)C2)CCN(C(=O)c2ccccc2F)CC1 257339022 YZWNFBFKFAJUEL-NRFANRHFSA-N 473.592 5.098 0 40 JKAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1cccc(Cl)c1Cl 408559624 AGOPRVRXCJDMHB-UHFFFAOYSA-N 491.396 5.071 0 40 JKAB CSc1nc(N2CCCC2)c2cc(C(=O)NCc3ccc(Cl)cc3Cl)sc2n1 408625095 WTXNEVZHPOTCTA-UHFFFAOYSA-N 453.420 5.250 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c(C)c1 408694568 JTOJEXXHAPAITG-HXUWFJFHSA-N 474.582 5.663 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Br)cc3)n2)cc1 408696449 AAQABUNTNOJYQG-UHFFFAOYSA-N 481.781 6.165 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3)nc2-c2cccc(Cl)c2)cc1Cl 408699652 VLUUQFKJVIXBQB-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CCc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408704293 LIMSPJNRWOZGCY-VWLOTQADSA-N 450.991 5.929 0 40 JKAB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=C3\NC(=S)NC3=O)c2-c2ccccc2)cc1 408744113 WVHLOYBFWDFBCD-ULJHMMPZSA-N 465.578 5.555 0 40 JKAB O=C(O)Cc1sc(Nc2ccc(Cl)cc2Cl)nc1-c1ccc(Oc2ccccc2)cc1 408892035 XOERLUJFWBLRRR-UHFFFAOYSA-N 471.365 7.280 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cc(C)ccc2C)=N[C@H]1c1ccccc1 408992457 STQRTANLSXGFFD-SANMLTNESA-N 499.636 5.650 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Br)cc4)cc3)C(=O)O2)cc1 409008694 ACOLSOIGYLBBIC-HAHDFKILSA-N 478.342 5.771 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)ccc1OCc1ccc2ccccc2c1 409011023 FKZZBQVICDXASA-LEBHPONQSA-N 461.583 6.652 0 40 JKAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 409020926 VVPQLBPQWRRGQN-UHFFFAOYSA-N 481.445 5.191 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)Cc2ccc(Cl)cc2Cl)cc1 409088737 XTZVMPCJCMHUBW-UHFFFAOYSA-N 499.366 5.410 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)c(Cl)c3)C2=O)cc1 409092497 ZCKOWMFFNWBNBO-LICLKQGHSA-N 451.331 5.067 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O 409151601 HYEBXDTUVZYYHE-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 409171525 CYSCEOPFELUIGD-INIZCTEOSA-N 461.008 5.569 0 40 JKAB O=C(CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 409176707 VRNXNKYAXDLSLY-XMMPIXPASA-N 489.877 6.245 0 40 JKAB C[C@@]1(Cc2ccccc2Cl)CCc2cc(C(=O)N(CC(=O)O)Cc3ccccc3Cl)ccc2O1 585267757 XIKVJIGGRYWXQT-MHZLTWQESA-N 498.406 6.047 0 40 JKAB O=C1NC[C@]2(CCCCCOc3ccccc31)CCCN(C(=O)Cc1c(F)cccc1Cl)C2 643559347 HPOGSVKOVADFNY-SANMLTNESA-N 472.988 5.013 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCCc3ccccc3C)cc2Cc2cccc(c2)C1 2037949499 KWECLNQFTRSFBQ-UHFFFAOYSA-N 484.684 6.333 0 40 JKAB O=C(Nc1ccc(Cl)c(NC(=O)c2ccccc2)c1)c1cccc(I)c1 830124 MCJJZHZVDHKYSV-UHFFFAOYSA-N 476.701 5.449 0 40 JKAB O=C(c1ccc2ccccc2n1)N(Cc1ccccc1)C1(C(=O)Nc2ccccc2)CCCCC1 1023713 CKQFZQOYFVWKOR-UHFFFAOYSA-N 463.581 6.219 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N(Cc1ccccc1Cl)C(=O)c1cnccn1 1333189 PCVGJSWYDAXZKW-XMMPIXPASA-N 474.923 5.292 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl 1352963 ZOUFIKDPNAAWPD-HXUWFJFHSA-N 452.986 5.008 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)Nc4cccc(F)c4)n12)CCCC3 1376485 SNUIQWRVXDZBNS-UHFFFAOYSA-N 455.584 5.211 0 40 JKAB Cc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)[C@@H](c4ccccc4F)C3=C(O)C2)cc1 1409029 FONMMFZSDPCAHI-KEEVHDRGSA-N 498.554 6.549 0 40 JKAB O=C(O)[C@@H](Nc1ccc(Oc2ccc(N[C@H](C(=O)O)c3ccccc3)cc2)cc1)c1ccccc1 1735578 FCFCTWPTIVYEBK-UIOOFZCWSA-N 468.509 5.955 0 40 JKAB Cc1ccc(NC[C@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)c(C)c1 1821779 HOFCPBAQMMFYFC-LJAQVGFWSA-N 496.654 8.218 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc2ccccc2c1 1868319 KKUVVZPZEMOONH-UHFFFAOYSA-N 457.521 5.976 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)NC(C)(C)C)cc1 1894250 GPICIZSVIHZNGP-QNGOZBTKSA-N 486.490 5.660 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccc(Cl)cc3Cl)sc2-c2ccc(OC)cc2)cc1 2076919 KPFDZFIRCHXSMJ-UHFFFAOYSA-N 485.392 7.053 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1 2084021 IWWRZWGQCQPDCK-UHFFFAOYSA-N 455.558 6.018 0 40 JKAB CCCC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3cc2oc1=O)C(=O)O 2117273 IWEFOQSBSSKWFI-NRFANRHFSA-N 481.932 5.470 0 40 JKAB biogenic CCCCCCc1c(C)c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2oc1=O 2140563 ZEQWOAIKNZWLSO-UHFFFAOYSA-N 454.519 5.469 0 40 JKAB biogenic O=C(O)[C@H]1CCc2sc3nc(SCc4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c3c21 2180945 OECYVHHXBSYYHR-INIZCTEOSA-N 468.987 5.507 0 40 JKAB CN(C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)C1CCCCC1 2333597 ZRMXNHWEZJSJNQ-SJLPKXTDSA-N 475.342 6.255 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)CCCNC(=O)OCc3ccccc3)c(Cl)cc12 2372038 WHDNXKDPNMTETM-UHFFFAOYSA-N 457.910 5.011 0 40 JKAB Nc1c(C(=O)OC2CCCCC2)c2nc3ccccc3nc2n1-c1ccc(Br)cc1 2379888 ARLDJKLDWVCVMD-UHFFFAOYSA-N 465.351 5.408 0 40 JKAB Fc1ccc(CSc2nnc3c4c5c(sc4nc(SCc4ccccc4)n23)CCCC5)cc1 2382417 ATBCZCKDWIDWQU-UHFFFAOYSA-N 492.670 6.942 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(OC)cc1 2447398 YPEHGYRHLZBUDG-UHFFFAOYSA-N 474.586 5.245 0 40 JKAB CCCCOc1ccc(NP(=O)(Oc2cccc(C)c2C)Oc2cccc(C)c2C)cc1 2594578 NPMCSVASIQAIII-UHFFFAOYSA-N 453.519 7.777 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(=O)(=O)c2cccs2)cc1 2616322 UBWTVPIOCNKZLG-UHFFFAOYSA-N 494.594 5.383 0 40 JKAB COc1cc2c(=O)c(S(=O)(=O)c3ccc(Cl)cc3)cn(Cc3cc(C)ccc3C)c2cc1OC 2713390 BKCVKZWQJLQAJI-UHFFFAOYSA-N 498.000 5.170 0 40 JKAB CCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccccc23)s1 2755431 PBWSIECKWSTJCB-UHFFFAOYSA-N 458.583 6.688 0 40 JKAB C[C@@H](OC(=O)c1ccccc1-c1nc2ccccc2s1)C(=O)Nc1cc(Cl)cc(Cl)c1 3221863 PDIDGCDHFBBWMJ-CYBMUJFWSA-N 471.365 6.454 0 40 JKAB O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1cccc2ccccc12 3229694 GCHZWWKTJXPAQP-UHFFFAOYSA-N 461.970 6.581 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ncc(Cl)cc2Cl)n1C1CCCCC1 3260588 IQWBANUTATVGCR-UHFFFAOYSA-N 492.432 5.892 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)c1ccc(Br)cc1 3285608 IHAGCLXNPZCMJQ-AWEZNQCLSA-N 454.349 5.653 0 40 JKAB COc1cc(C(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)ccc1OC(F)F 3292621 VBYJDYDMGJKATM-UHFFFAOYSA-N 465.452 5.495 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)cc1 3345768 DCSQTBGUGBZQNV-UHFFFAOYSA-N 454.621 5.369 0 40 JKAB CCOc1ccc(Oc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1 3365870 LUSJYFKSIZNTCW-UHFFFAOYSA-N 469.031 7.317 0 40 JKAB CCN(CC)c1ccc(NC(=O)Cn2c([C@H](C)NC(=O)c3ccc(C)cc3)nc3ccccc32)cc1 3407864 OOVMZULLYUWVCB-NRFANRHFSA-N 483.616 5.321 0 40 JKAB CCCCCn1nc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)c2ccccc2c1=O 3429777 FKCCPWGQOMVYJN-UHFFFAOYSA-N 468.557 5.400 0 40 JKAB CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@@H]5C(C)(C)[C@@H](OC(C)=O)CC[C@@]5(C)[C@@H]4CC[C@H]32)C1(C)C 5119299 SUFSTXHWPMIZLJ-LVYMXBRASA-N 498.792 8.365 0 40 JKAB Cc1cccc(N2C(=O)[C@@H]3c4[nH]c5ccccc5c4[C@@H]4CC[C@H](C(C)(C)C)C[C@@H]4[C@@H]3C2=O)c1C 5957630 PGQYUCVWQUYKGG-ZBEINKQYSA-N 454.614 6.618 0 40 JKAB CCCc1nc2ccc(NC(=O)CC)cc2c(=O)n1Cc1ccc(-c2ccccc2Cl)cc1 6510952 AMSJXRSVGYGLKS-UHFFFAOYSA-N 459.977 6.066 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(C4CCCCC4)c3C)C2=O)cc1 6812398 IIEQVCWXGDZKOM-HYARGMPZSA-N 451.592 5.594 0 40 JKAB c1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2[C@@H]3CCc4ccccc4C3=NN2c2ccccc2)cc1 8382965 NLAJOZTYARGQMC-NSJVFKKDSA-N 466.588 7.067 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)c1ccc2ccccc2c1 8383390 VWMSSBUTZMZNIB-UHFFFAOYSA-N 496.360 6.857 0 40 JKAB CCOc1ccc(NC(=O)CCCCCCCCCCC(=O)Nc2ccc(OCC)cc2)cc1 8427053 VQQADXWJQOKDHW-UHFFFAOYSA-N 468.638 6.962 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)c1ccc(Cl)cc1 8432286 GDKZOCIUJPWRNA-UHFFFAOYSA-N 452.988 5.564 0 40 JKAB Cc1cc(C)cc(NC(=O)c2sc3nc4n(c(=O)c3c2C)N=C(c2ccc(F)cc2)CS4)c1 8673855 FHUKJLCFCIGZJV-UHFFFAOYSA-N 478.574 5.133 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1OC 8684629 QVPOSFBYDCCCMR-KROBSHITSA-N 470.525 5.020 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2Cl)CC1=O 8755363 CJRNTMQMYVQXQS-NRFANRHFSA-N 474.004 6.242 0 40 JKAB Cc1cccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cc(N4CCCC4)c(F)cc3c2=O)c1 8768796 DLKAQZKWSNGNTO-UHFFFAOYSA-N 494.563 5.069 0 40 JKAB Cc1cc(C)cc(NC(=O)Cc2ccc(OC(=O)c3c(-c4ccccc4Cl)noc3C)cc2)c1 8781830 VKPSOVNCOLLCEV-UHFFFAOYSA-N 474.944 6.321 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1F)c1ccc(F)cc1 8810924 JKVKGZUREQOYNF-UHFFFAOYSA-N 490.837 5.690 0 40 JKAB COc1cc(NC(=O)c2cccc(OCc3ccccc3)c2)ccc1NC(=O)c1cccs1 8832300 DHWPHHUPVBRORR-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc5c(Br)cccc45)cc3n2)cc1 8900257 GKUXALHMTBIHRA-UHFFFAOYSA-N 485.385 6.459 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccccc2F)c1C 8926599 AIRMOJNOVIDILI-UHFFFAOYSA-N 481.332 5.794 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1csc2nc(-c3ccccc3)cc(-c3ccccc3)c12 9009309 QWEAPMXZDSDSPO-UHFFFAOYSA-N 455.970 7.928 0 40 JKAB CCCCN(CCCC)C(=S)Sc1nc(Nc2ccc(C)cc2)nc(Nc2ccc(C)cc2)n1 9016019 NXWXPPSIAYKZBO-UHFFFAOYSA-N 494.734 7.255 0 40 JKAB Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc2c1C 9151931 OQRUBFMHLUDBBU-UHFFFAOYSA-N 452.443 5.336 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 9159924 DLEFWKJSFDVJOV-AREMUKBSSA-N 468.553 6.205 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccccc1OC(F)F 9189580 VPFSOBJTDYWYFV-UHFFFAOYSA-N 452.486 5.267 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccccc2F)n1 9209562 PMJIMKQBATZULA-QGZVFWFLSA-N 471.307 5.209 0 40 JKAB Clc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccccc2Cl)cc1 9210921 YRHYANGKNWDTCW-UHFFFAOYSA-N 452.370 6.410 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9282019 CEGJJBMWMDOIIW-OFVILXPXSA-N 493.357 5.819 0 40 JKAB CC(C)Sc1nc2sc3c(c2c2nnc(SCc4ccc(F)cc4)n12)CC(C)(C)OC3 9291987 GPEHOXOQUQVNMN-UHFFFAOYSA-N 474.652 6.122 0 40 JKAB COc1ccc(-n2c(-c3cccc(OC)c3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)cc1 9307726 GFYDJWDXRBWGSA-UHFFFAOYSA-N 471.560 7.143 0 40 JKAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N12 9309187 BHILAFPBTYDLPB-UUROJUAVSA-N 496.994 5.601 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9354540 QPTWCZRNBXUSOE-UHFFFAOYSA-N 463.584 5.000 0 40 JKAB O=C(Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1)C12CC3CC(CC(C3)C1)C2 9366729 SJEJFHQSQYNXMZ-UHFFFAOYSA-N 453.555 6.004 0 40 JKAB COc1cc(C(=O)Nc2nnc(SCc3cccc(C(F)(F)F)c3)s2)cc(OC)c1OC 9366790 IOIIEVUXOOPLCO-UHFFFAOYSA-N 485.509 5.127 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](Sc1ccc(Cl)nn1)c1ccccc1 9387829 YEVWKYAMOFJSNB-QGZVFWFLSA-N 458.292 6.274 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)oc2c1 9426107 ZIXLDJJBFVEVAA-JLHYYAGUSA-N 468.940 7.677 0 40 JKAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@@H]3c1ccc(C(C)(C)C)cc1 9430124 AGDCSWLZSVQNBY-HXUWFJFHSA-N 461.543 5.009 0 40 JKAB CCc1ccc2occ(CC(=O)Nc3c(C(=O)Nc4cccc(C)c4)oc4ccccc34)c2c1 9430868 LWVVCSWAMQKLNY-UHFFFAOYSA-N 452.510 6.483 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OCC(=O)Nc4c(C)cccc4C(C)C)ccc3c2=O)cc1 9575372 QJWLHGANONGXMG-UHFFFAOYSA-N 471.553 6.226 0 40 JKAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCc4ccc(Cl)cc4Cl)nn23)cc1 9578542 BDHODOBLZIFDLX-UHFFFAOYSA-N 472.401 5.004 0 40 JKAB Cc1cccc(NC2=C[C@@H](c3ccc4c(c3)c3ccccc3n4C)N(c3cccc(C)c3)C2=O)c1 9614287 GORWFWBPUBWUIX-PMERELPUSA-N 457.577 7.032 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N(Cc2ccccc2)c2cccc(C)c2)n1C 9635061 WCRYRICOFPUTGF-UHFFFAOYSA-N 458.587 5.125 0 40 JKAB CCCCc1ccc(NC(=O)c2cn(Cc3ccccc3)cc3c(=O)n(-c4ccccc4)nc2-3)cc1 9661651 VRSCNXNJTPRBBI-UHFFFAOYSA-N 476.580 5.782 0 40 JKAB CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)s1 9813247 YTWAXMAPWHTXQK-UHFFFAOYSA-N 460.650 5.040 0 40 JKAB Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(NC[C@@H](C)c3ccccc3)n2n1 9831130 KSDJOHVHCTXZJD-LJQANCHMSA-N 461.573 5.394 0 40 JKAB COc1cccc(NCc2nnc(SCc3nnc(-c4ccco4)o3)n2C2CCCCC2)c1 9862705 PXZWICSGXRRZRU-UHFFFAOYSA-N 466.567 5.339 0 40 JKAB Cc1ccc(C)c(N2CCN(c3c(C(=O)c4ccccc4)cnc4cc5c(cc34)OCCO5)CC2)c1 9969426 ZJQHEPULPZODJO-UHFFFAOYSA-N 479.580 5.180 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c(C)n1C[C@@H]1CCCO1 10014970 HNRZNPZKVPOBPN-FQEVSTJZSA-N 468.623 5.616 0 40 JKAB C[C@@H]1C[C@@H](N(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 10153207 VTIPEJYCPRASAM-CJFMBICVSA-N 472.566 5.655 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)cc1 10368019 VQYITEZQACTCKS-UHFFFAOYSA-N 491.440 6.335 0 40 JKAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(Cl)cc1C(F)(F)F 11119123 ALRSOGSQRAHBFS-UHFFFAOYSA-N 494.922 5.736 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@H](C)C3)cc1Cl 11726622 LJFFXPKIDQZAJI-OAHLLOKOSA-N 472.035 5.021 0 40 JKAB COC(=O)c1ccc2occ(-c3oc4ccc(C(=O)OC)cc4c3OCc3ccccc3)c2c1 11865060 SWYSHOXLQUTCRH-UHFFFAOYSA-N 456.450 5.998 0 40 JKAB biogenic O=C(Nc1ccccc1C(F)(F)F)c1nc(SCc2ccccc2)ncc1Br 11916303 PUPNFSRKGGHVKU-UHFFFAOYSA-N 468.298 5.803 0 40 JKAB COc1ccc(CCC(=O)Nc2cc(C)nn2-c2nc(-c3ccc(Cl)cc3)cs2)cc1 12441855 YDKKWRYPTZACPB-UHFFFAOYSA-N 452.967 5.538 0 40 JKAB Cc1ccccc1CCN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1 12477262 XHLRIWWNSPCEMU-HHHXNRCGSA-N 475.658 5.256 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1ncc(C(F)(F)F)cc1Cl 12567634 SXGWNKFWZNCZAY-UHFFFAOYSA-N 473.933 5.063 0 40 JKAB COCCn1c(SCC(=O)N[C@H](Cc2ccccc2)c2ccccc2)nnc1-c1cccc(C)c1 12733480 UJFKIWGINWKQPH-RUZDIDTESA-N 486.641 5.092 0 40 JKAB O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Nc1cccc(-c2nnc3n2CCC3)c1 12763252 MBKQPMLYUPUIQE-UHFFFAOYSA-N 494.986 5.579 0 40 JKAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 12874358 KWAQHRNDGOWNGW-MLZGUJRBSA-N 488.672 5.045 0 40 JKAB COc1ccc(CN(C(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)c2ccc(F)cc2)cc1 13086455 NDOSBHDHVPLMSO-UHFFFAOYSA-N 498.583 6.098 0 40 JKAB COc1cc(-c2cs/c(=N\c3ccc(C)cc3C)n2C[C@@H]2CCCO2)cc(OC)c1OC 13117129 UXMBJBMJFWRQLP-FJLSXJCYSA-N 454.592 5.271 0 40 JKAB Cc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccs2)c(C)c1 13300999 IZXMCUUSWCDXLE-UHFFFAOYSA-N 468.578 5.851 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 13613612 WVAQQFBJTBVYGO-MRXNPFEDSA-N 489.424 5.551 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)c(C)c1 13671456 OUAPCVJEIVIURY-HHHXNRCGSA-N 488.609 5.241 0 40 JKAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1Cl 13681485 SIOBPOMGWBZWNQ-UHFFFAOYSA-N 475.825 5.136 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cccc4ccccc34)n2CC)cc1 13871598 XVIPFHDTMYDAIT-SFHVURJKSA-N 460.603 5.884 0 40 JKAB CC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)c1 13936332 WHKAOFPXQKWDMV-UHFFFAOYSA-N 467.616 5.424 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)n1Cc1ccco1 14075873 JDLVIENIDWDSLN-QGZVFWFLSA-N 478.574 5.106 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(CC)ccc4o3)c2)cc1 14270300 ZDPKUDZYWYJPOM-UHFFFAOYSA-N 461.543 5.288 0 40 JKAB Cc1nc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1Br 14272409 MBNCKLDVUPQXGP-XVNBXDOJSA-N 452.135 6.371 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)c1 14275149 WONWJZUCLBDLEI-UHFFFAOYSA-N 475.570 5.733 0 40 JKAB Cc1nn(-c2ccccn2)c2nc(-c3ccccc3)cc(C(=O)NCCc3ccc(Cl)cc3)c12 14361011 VXLIPONIQAGQRT-UHFFFAOYSA-N 467.960 5.417 0 40 JKAB CCCN(CCC)C(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccc(C(C)(C)C)cc1 15107071 VKOBNBWFTVQWNY-UHFFFAOYSA-N 465.663 6.725 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(C(C)(C)C)cc1)N(CCCn1ccnc1)C3=O 15671136 QPVRKIUNGMWILH-RUZDIDTESA-N 469.585 5.539 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1ccc(Cl)cc1 15982085 QYBWVSAZQGCKCA-UZLBHIALSA-N 455.027 5.683 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)C2CC2)C1(C)C 16949587 HMMFZWDPYLSQKB-AGEXROBZSA-N 487.688 5.682 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2ccc(Cl)cc2C)N(C)S(=O)(=O)c2ccccc2)cc1 19935967 FGGHKQTZVDFXKZ-QHCPKHFHSA-N 472.994 5.048 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2C)c1 20111116 YINYXEZUKBBXTK-MUUNZHRXSA-N 484.621 5.932 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20451332 HDOZPYGIRYPLGJ-KRWDZBQOSA-N 477.413 5.375 0 40 JKAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1C(=O)N1CCCCCC1 20456516 JPALHCQKRHUXST-MHZLTWQESA-N 492.641 5.088 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20482736 BKCKCGGPMJUKSZ-LJQANCHMSA-N 487.021 5.120 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 20745235 XZRBMOSZYWNSAB-LJQANCHMSA-N 483.193 5.185 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc(Cl)cc2)[C@@H]3c2ccc(OC)cc2)cc1 21487080 NNFQKXFZWNMLJS-YEPXRUFLSA-N 486.999 6.794 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5cccc(F)c5)CC4)ncnc32)c1 21796730 PRNQSUYABLVRIX-UHFFFAOYSA-N 491.570 5.497 0 40 JKAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3c(Cl)cccc3Cl)cc2)S(C)(=O)=O)cc1 22231658 AEGSTTRZYBVJHK-UHFFFAOYSA-N 493.412 5.286 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1C 22532886 UNVYHDJFIOYRKX-UHFFFAOYSA-N 452.004 6.360 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 22535888 YXFIMVHPPPLGCG-UHFFFAOYSA-N 453.976 5.752 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)COc4cc(C)ccc4C(C)C)cc3n2)cc1 22706887 HQPMBAQXLZTSGK-UHFFFAOYSA-N 470.617 6.521 0 40 JKAB COc1cc(CN(C(=O)COc2ccccc2C2SCCS2)C2CC2)ccc1OC(F)F 22969589 CXVYWLTZGOYFSE-UHFFFAOYSA-N 481.586 5.345 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1 23054328 WRIJUXJFQNQDEL-HHHXNRCGSA-N 464.562 5.088 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccccc2OCc2ccccn2)c(OC)c1 25308699 ODJHMOBKQCQYBV-MHZLTWQESA-N 467.525 5.449 0 40 JKAB O=c1[nH]c(CN2CCC(Cc3ccccc3)CC2)nc2scc(-c3ccc(Cl)cc3)c12 25390810 CCAMZEKXHGDQNT-UHFFFAOYSA-N 450.007 5.760 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 26124213 VTZDZNUOAYATCD-FMIVXFBMSA-N 489.362 6.948 0 40 JKAB COc1ccc(-c2cc(=O)n(-c3ccccc3)c(SCC(=O)c3ccc(Cl)cc3)n2)cc1 28527072 FJYUTTGZQWQDCM-UHFFFAOYSA-N 462.958 5.537 0 40 JKAB Nc1nn(CC(=O)c2c(Cl)cc(Cl)cc2Cl)c(=S)n1Nc1ccc(Cl)cc1 28527658 MDAVJSAOACWVNA-UHFFFAOYSA-N 463.177 5.368 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2c(-c3ccccc3)cn(C)c2c(=O)n1C(C)C 33114497 ABUXLZXDSPWFSQ-UHFFFAOYSA-N 460.603 5.331 0 40 JKAB O=C(NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2)c1sc2cc(Cl)ccc2c1Cl 34828103 PSVDSVWEVOUZPC-UHFFFAOYSA-N 469.418 6.906 0 40 JKAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)Nc2c(C)cccc2C)CCN(Cc2ccccc2)C3)cc1 35456343 VSHCKSDLFVFTED-UHFFFAOYSA-N 492.623 5.033 0 40 JKAB Cc1ccc(-c2nc(NC(=O)c3ccc(Br)cc3)sc2NC(=O)c2ccco2)cc1 35671425 KZFWZVJEYNDWOW-UHFFFAOYSA-N 482.359 5.979 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Br)cc3)cnc2SCC(=O)Nc2cc(C)on2)cc1 44086649 MGOCQJRZSJRYLM-UHFFFAOYSA-N 483.391 5.637 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCc2cc(-c3csc(C)n3)ccc21 45556046 PHKPCKQBXYFQKM-UHFFFAOYSA-N 475.643 5.002 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCN(c3ccccc3F)CC2)cc1C 49421527 UILVQOPSKHGEHF-UHFFFAOYSA-N 475.589 5.150 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=O)c3cc(Cl)ccc3Cl)cccc2c1Cl 57313398 IIAKEQRJMFYWNO-UHFFFAOYSA-N 455.794 6.642 0 40 JKAB CC(C)c1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c1 57487570 NIPOTYFJJTWGDB-UHFFFAOYSA-N 453.564 5.441 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641535 ZSUCWUCRAWPLQF-AREMUKBSSA-N 486.664 5.738 0 40 JKAB CCCCOc1ccc([C@](C)(O)[C@H](CN2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1 58480188 LYPBMNMXFVRGJH-IHLOFXLRSA-N 476.636 5.818 0 40 JKAB Clc1ccc(CN(Cc2ccc(Br)cc2)Cc2ccc(Br)cc2)cc1 62330639 ULPJUEXOQSUXOR-UHFFFAOYSA-N 479.643 7.067 0 40 JKAB CCOc1cc(-c2ccc(OC)cc2)nc2ccc(NC(=O)c3ccc(OC)cc3OC)cc12 65033903 HGDFJRCAIBYWBC-UHFFFAOYSA-N 458.514 5.579 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2c(-c3ccccc3)c[nH]c2c1=O 67239922 OENDXVYIMCQBSB-UHFFFAOYSA-N 481.021 5.884 0 40 JKAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3ccc(F)cc3Cl)c(=O)c12 67260358 WYHOQUGANYUOPI-UHFFFAOYSA-N 487.343 5.978 0 40 JKAB Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Cc2csc(NC(=O)Cc3cccs3)n2)c1 69643253 GWKWWIVFLYCTOH-UHFFFAOYSA-N 493.658 5.359 0 40 JKAB O=C(NCCc1cccnc1)c1cc2ccc(-c3ccc(C(F)(F)F)cc3)cn2c1-c1cocn1 96155507 PJKPLCQPNKAIRP-UHFFFAOYSA-N 476.458 5.648 0 40 JKAB COC(=O)c1ccc(COc2ccccc2/C=C2/CCn3c2nc2sc(C)c(C)c2c3=O)cc1 96759149 RCAAPHWCXNWFSN-STZFKDTASA-N 472.566 5.385 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(Cl)cc4)N4C=Cc5ccccc5[C@H]4[C@@H]3C2=O)cc1 103513829 ARQAOKHKESWEHY-NGSHPTGOSA-N 468.940 5.047 0 40 JKAB CC(=O)OC/C=C(/C)C[C@H](/C=C(C)\C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1 104196097 SZFVBHITSFXTKL-KWBGGGKSSA-N 470.675 6.758 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)O[C@@H](C)C(=O)c5c(C)[nH]c6ccccc56)(C4)C2)C3)cc1C 104348178 SESGWDIGRQIZBS-RFIOBXGHSA-N 469.625 6.746 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccc(OCc2cccc(C)c2)cc1 105093857 MPTWGZMHGMNTAE-XMMPIXPASA-N 479.001 5.331 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1F 106703362 JVBACLHBMDOGOX-MYYYXRDXSA-N 477.557 6.348 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCc1ccccc1 106759284 IVEQKZYOGBDQQK-BWAHOGKJSA-N 475.566 5.780 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccccc3OCc3ccccc3Cl)C2=O)cc1 106780908 RIUPMPMTJVJUKC-JLPGSUDCSA-N 479.985 6.343 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 107729676 CNAIFMVNMGLXCB-GFCCVEGCSA-N 469.825 6.042 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(-c4nc5ccccc5s4)c3)o2)cc1C 108925337 QHLXUORMKGSUMN-UHFFFAOYSA-N 483.618 6.967 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1cccc(Br)c1)[C@H]2O 118916145 HBGRYFKULLZJCF-WCHYJMRNSA-N 457.452 6.127 0 40 JKAB biogenic Cc1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4Cl)C3=O)cc2)c1 214423553 CPAQQVFBBHYGKN-FSJBWODESA-N 484.404 7.117 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)c(C)n(-c2cccc(Cl)c2)c1C 222907163 JHKTWNDJFBOHMF-ZEQRLZLVSA-N 453.055 6.079 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 223309904 WFRWYNZBPDGOGC-QFQXNSOFSA-N 479.020 5.274 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 223455237 FRWOSTBZEZGBPK-AREMUKBSSA-N 478.633 5.144 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)c1 223784355 SWKXIRHKDYALGJ-UAPYWLNTSA-N 460.599 5.554 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223971669 FMPSZYYGSPDRIW-IZLXSDGUSA-N 495.652 5.684 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)ccc1NC(=O)C(C)C 224106272 PIDSAHBSAOQWNZ-RRPNLBNLSA-N 496.636 6.422 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224152807 DTCWYVGEYKDIRM-DEOSSOPVSA-N 450.623 5.229 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)cc1 224212505 DTWMCMDITMUEJP-IZZNHLLZSA-N 454.599 5.757 0 40 JKAB COc1cccc(OCc2cc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)ccc2OC)c1 224253808 YBLPFCAFWYWDKC-UHFFFAOYSA-N 466.748 6.495 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224283143 DMRMLOUJUJXCJO-LJAQVGFWSA-N 484.684 6.045 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224347742 PFCPCEXEQGXLDQ-SFHVURJKSA-N 481.489 5.725 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224423888 UVEPIRLFQPJTQL-AREMUKBSSA-N 460.593 5.231 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224448055 VMDAAJXCUFRXQY-DNQXCXABSA-N 463.965 6.620 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224693344 XWCISYRKGGOGEW-JOCHJYFZSA-N 465.421 5.260 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224821078 FCHIDKLSLXLOHQ-AREMUKBSSA-N 479.020 5.192 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224847584 VSHGEFMAUQYNLW-MRXNPFEDSA-N 465.396 5.541 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 224977903 LPEZTZFIJRHCQD-AREMUKBSSA-N 496.623 5.363 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cn2)N1CCCNc1ccccc1 225053809 PEYPUDDKVCVUQO-JWQCQUIFSA-N 489.048 5.395 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cccc(C)c1 225260082 MYCKEOYIIAYJMI-IBGZPJMESA-N 491.495 5.324 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)c(C)c1 225306383 JNILQYKFNKIKKJ-GDLZYMKVSA-N 486.656 5.547 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1 225351949 ZOUZIJIPDZPASS-SXOMAYOGSA-N 484.625 5.845 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 225751186 YZFYAKXECFTEEA-JPYJTQIMSA-N 477.070 5.304 0 40 JKAB CC(C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)c2cccnc12 225871072 JITDTXMTHGNOBX-UHFFFAOYSA-N 457.401 7.169 0 40 JKAB C[C@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225968617 SCTRBWIUEBBSME-IBGZPJMESA-N 479.625 5.564 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)Cc2ccc(Cl)cc2)c(C)c1 226043634 WXQZSZWEDAKJQT-NRFANRHFSA-N 497.060 5.434 0 40 JKAB Cc1nc(-c2cccc(NC(=O)c3ccc4c(c3)CCCN4C(=O)c3cccc(Cl)c3)c2)cs1 226091805 QHXQYLNQOOIHHS-UHFFFAOYSA-N 488.012 6.617 0 40 JKAB CCc1ccc2nc(O)c([C@H](c3nnnn3C3CCCC3)N3c4ccccc4C[C@H]3C)cc2c1 253499979 AYKNATLFHMXIKB-CRICUBBOSA-N 454.578 5.145 0 40 JKAB C=CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C 253504457 GCBRMQBKDTZVIT-FUVKMVGWSA-N 472.666 5.855 0 40 JKAB biogenic,in-vitro Cc1cc(C)cc(C2(C(=O)N3CCC4(CC3)CO[C@@H](Cc3cccc(F)c3)C4)CCOCC2)c1 257215799 CRSGWMPKYMSQRA-SANMLTNESA-N 465.609 5.131 0 40 JKAB COc1ccccc1CN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(Cl)cc1)O2 257255913 KJJUQIBVKJNOLI-MHZLTWQESA-N 479.960 5.012 0 40 JKAB CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)CC1 257277537 NYHXHPRHILNLQE-UHFFFAOYSA-N 459.609 5.110 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cc(-c4cccc(OC)c4)n[nH]3)o2)c1 257307592 SZJMZBUUEGLXJU-RUZDIDTESA-N 472.545 5.040 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2cccc(Cl)c2C)cc1 260793455 PRDJYKWHQZDVQL-IBGZPJMESA-N 471.022 5.072 0 40 JKAB CCCc1s/c(=N\C(=O)C(c2ccccc2)c2ccccc2)n(CC)c1-c1ccc(C)cc1 408560187 CKWNVDGZQPUORF-FLWNBWAVSA-N 454.639 6.757 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1NC(=O)c1ccccc1 408561644 UNLQZIJFNAHXSA-UHFFFAOYSA-N 488.565 5.931 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(OC)c(Br)c2)n(CC)c1-c1ccccc1 408564515 ZAWIOFBOEWHLTC-GYHWCHFESA-N 459.409 5.701 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1 408583459 ZVOIMZHHACPFMB-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 408589026 DKSWDLBAHCOWCS-QFIPXVFZSA-N 491.440 5.645 0 40 JKAB Fc1ccc(COc2ccc(CNc3ccc(Cl)cc3Cl)cc2Br)cc1 408604800 FFSSKYFWGMMLAA-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB COc1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c(OC)cc1Cl 408608512 NTPSJAQMQFLROR-UHFFFAOYSA-N 488.993 5.336 0 40 JKAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408647159 WNDKFYDOLQXOIE-FQEVSTJZSA-N 472.585 6.167 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O 408648588 WTGLKZADLPRSBP-NSHDSACASA-N 472.166 5.065 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(C)cccc2C(C)C)C1 408701190 TVCQOMSFQGJRTG-OAQYLSRUSA-N 472.651 5.290 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408702428 FZAKSSSMIIGESE-AWEZNQCLSA-N 465.358 5.200 0 40 JKAB Cc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(c3sc4cc(C)ccc4c3Cl)OC2=O)cc1 408843469 MWSVONPVHCDCAJ-XSFVSMFZSA-N 487.964 6.735 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1cccc2ccccc12 408920651 LWUQUSMAPSHAHC-UHFFFAOYSA-N 476.623 5.537 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)c(C)c1 408926089 OFNQRPJRDQLUAX-UHFFFAOYSA-N 468.644 5.309 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC(=S)N1 408984220 FTQFFWGYFNNLKV-JOCHJYFZSA-N 465.663 5.727 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2c(C)cc(C)cc2C)N[C@H]1c1ccc(OC)cc1OC 408989487 KUVMUDFLPKMQEY-DEOSSOPVSA-N 468.619 5.400 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4Br)cc3)C(=O)O2)cc1 409009043 RYNNAYICMGVWDC-JCMHNJIXSA-N 492.325 5.412 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(I)c1OCc1ccc(C)cc1 409116661 LAFGGQGAOZPWDM-UHFFFAOYSA-N 487.381 6.416 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4Cl)C3=O)cn(Cc3ccccc3F)c12 409141587 VRQIMOMGSJWFFH-OYKKKHCWSA-N 490.987 7.285 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(F)cc3)C2=O)cc1 409160476 QDFSRKYMFCONIK-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3cc(Cl)ccc3OC)n2C)cc1 409205381 QAZVKRKFRLNHLM-RFBIWTDZSA-N 464.974 5.832 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c2ccccc12 409218119 CWZIJQZMXPCARM-CIAFOILYSA-N 482.355 5.530 0 40 JKAB CN(C)c1ccc(NC(=O)c2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1 409335255 KPCOGEJCLRIDPQ-UHFFFAOYSA-N 456.596 6.405 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Br 409356904 OQJAVMQEYKQCML-WQRHYEAKSA-N 493.354 5.052 0 40 JKAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)c1 409361286 RDEFIVDPMHVUFO-UHFFFAOYSA-N 484.965 5.178 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1ccccc1CC 409378192 NDPPBCNBBJOFGV-XMMPIXPASA-N 477.586 5.034 0 40 JKAB CCCOc1ccc(C(=O)NCc2cn(-c3ccccc3)nc2-c2cccc(OCCC)c2)cc1 606422430 CZKSQFVKRSOHHO-UHFFFAOYSA-N 469.585 6.047 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)Cc1ccccc1F 643584976 YVIMJSXCIZDZLE-QHCPKHFHSA-N 468.613 5.337 0 40 JKAB COc1ccc(-c2nc(-c3cc(C)n(Cc4ccccn4)c3C)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547212366 YEEDLJJDBJQQBC-UHFFFAOYSA-N 482.540 5.248 0 40 JKAB CN([C@@H](c1ccccc1)c1ccccc1P(C1CCCCC1)C1CCCCC1)[S@](=O)C(C)(C)C 1857795062 JQOGHPACTGDYMR-ZBWWXOROSA-N 497.729 7.943 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCCc3nccs3)cc2Cc2cccc(c2)C1 2037949505 NCQYPIBXWHQZIY-UHFFFAOYSA-N 477.674 5.481 0 40 JKAB CN(C(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)C1CCCCC1 674921 BEBLVLNOAXBWHV-QZTJIDSGSA-N 485.348 5.711 0 40 JKAB CCOC(=O)COc1c(OC)cc(Cl)cc1[C@@H]1Nc2ccccc2C(=O)N1c1cccc(C)c1 679673 UWSGFHNZNKXDSS-RUZDIDTESA-N 480.948 5.370 0 40 JKAB aggregator COc1ccccc1N1CCN(C(=O)c2cc(-c3cc(C)ccc3C)nc3ccccc23)CC1 681792 JJHVOERASDYFHW-UHFFFAOYSA-N 451.570 5.490 0 40 JKAB CC1(C)CN(c2ccccc2)C(=O)[C@@H]1OC(=O)[C@]1(C)CC2c3ccccc3C1c1ccccc12 688163 LZMBHLSPUFNMEO-ZJNPCZJOSA-N 451.566 5.659 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCCc3ccccc32)cc1 888272 PCYYBFNJYLUWDI-UHFFFAOYSA-N 454.599 5.238 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N(c2ccccc2)c2ccccc2)n1Cc1ccco1 915796 GAKFCLXYWDBZFO-UHFFFAOYSA-N 496.592 6.052 0 40 JKAB O=C(NCc1cccs1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 995808 PZFZHANHIITFCD-UHFFFAOYSA-N 481.297 5.169 0 40 JKAB Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)cc1 1331630 KPNKDKZSZITQNC-NDEPHWFRSA-N 486.612 5.825 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375026 ZCXIWIKBIYXYAG-RUZDIDTESA-N 472.637 5.082 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3ccc(Cl)cc3Cl)c3ccccc32)N1c1ccccc1 1387933 WFNKGOWBCFRIHT-HSZRJFAPSA-N 455.366 5.473 0 40 JKAB COc1ccc(Cn2cnc3c(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c(C)c(C)cc32)cc1 1391893 FLHZNVUOXXSZRK-UHFFFAOYSA-N 489.519 5.530 0 40 JKAB COc1ccccc1-c1c(C)oc2cc(OCc3cc(Cl)cc4c3OCOC4)ccc2c1=O 1447945 WNDKVYXJKGALFW-UHFFFAOYSA-N 464.901 5.876 0 40 JKAB biogenic Cc1cc(C)cc(Oc2coc3cc(OCc4ccc(Br)cc4)ccc3c2=O)c1 1769159 MQPDCKVXBCOQED-UHFFFAOYSA-N 451.316 6.544 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)cc4C)cc3O)nc2c1 1846302 AJASFKIZIRNEMX-INIZCTEOSA-N 473.598 6.458 0 40 JKAB CC(=O)NC(=C(Sc1ccc(C)cc1)Sc1ccc(C)cc1)S(=O)(=O)c1ccccc1 1902947 QJTIKPCKXDBFPM-UHFFFAOYSA-N 469.653 5.924 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 2093618 PSMRBZLNRBBKAA-UHFFFAOYSA-N 485.238 8.198 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCCC(=O)O)c(C)c3cc2c1-c1ccccc1 2119907 XYPLPZRAHYLCSB-UHFFFAOYSA-N 461.514 5.045 0 40 JKAB biogenic CCNC(=O)N1C[C@@]2(CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)OC1(C)C 2130702 AUHGSFJWFOFKRZ-JXSQGHHDSA-N 472.670 5.229 0 40 JKAB biogenic C(=C/c1ccc(Nc2nc3ccccc3s2)cc1)\c1ccc(Nc2nc3ccccc3s2)cc1 2179598 HYHDCUOUCFNZPH-MDZDMXLPSA-N 476.630 8.564 0 40 JKAB CCOc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)F)sc2c1CC[C@H](C(C)(C)C)C2 2182406 JRNMEWWXYNVONC-ZDUSSCGKSA-N 468.541 6.051 0 40 JKAB Brc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2N=CNC2=N3)cc1 2253514 YIOXUNBVHHKEDH-RTWAWAEBSA-N 463.360 5.315 0 40 JKAB CC1=CC(C)(C)N(C(=O)CSc2ccc(Sc3ccc(Cl)cc3)cc2)c2c(C)cc(C)cc21 2313313 GDLQVOKWGATKRM-UHFFFAOYSA-N 494.125 8.429 0 40 JKAB CCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1 2325440 KSGMWMHFIMADIK-UHFFFAOYSA-N 460.965 5.941 0 40 JKAB CCc1ccc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 2350332 BMPMPAKLMVBXIV-SANMLTNESA-N 467.565 5.769 0 40 JKAB CCCSc1nc(NCCc2ccc(OC)c(OC)c2)c2c3c(sc2n1)COC(C)(C)C3 2414590 YDUXGFGDIXQIOE-UHFFFAOYSA-N 473.664 5.717 0 40 JKAB Cc1oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2c(=O)c1Oc1ccccc1Br 2427342 JYEOGVJINOKEMS-UHFFFAOYSA-N 485.717 6.529 0 40 JKAB biogenic COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)ccc1OCCC(C)C 2428498 MEYNNALSSGMPQD-FQRUVTKNSA-N 491.584 5.259 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2ccccc2)cc1 2446932 CZQMNXACERMLFB-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)c(O)c1 2628850 YFDUKDIEWLORPM-UHFFFAOYSA-N 465.358 5.085 0 40 JKAB C[C@@H](OC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)C(=O)NCCC1=CCCCC1 2637783 CNGJBHDSWSZNCS-ZDSQJECRSA-N 455.957 5.958 0 40 JKAB CCC[C@H](CNC(=O)COC(=O)c1oc2ccccc2c1COC)c1ccc(Cl)cc1Cl 2651978 LEFMFSVJRIAIJM-OAHLLOKOSA-N 478.372 5.743 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)sc2c1CCCC2 2739059 JGPUXNXSHOTVMU-UHFFFAOYSA-N 472.566 5.890 0 40 JKAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2cccc(Cl)c2)cc1 3006375 AMSVJKLVXFVEOK-QHCPKHFHSA-N 482.964 5.576 0 40 JKAB CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)c1ccc(I)cc1 3183921 UJMMWJWXGMCBHF-VWLOTQADSA-N 481.377 6.426 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)Nc1ncc(Cl)cc1Cl 3256390 GZVZDXXWLKRCHC-UHFFFAOYSA-N 492.338 5.645 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nc3sc4c(c3c2=O)CCC4)c(C)c1 3259628 IKLOVNFJYSHTIW-UHFFFAOYSA-N 487.477 7.152 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)Nc1ccc(OC(F)F)cc1 3271813 SEMBMWHVPIDKQT-UHFFFAOYSA-N 482.870 5.952 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc2ccccc12)c1ccc2c(c1)OCCO2 3283106 IXYCHVVAXSORBD-UHFFFAOYSA-N 484.537 5.099 0 40 JKAB Cl/C=C/CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1 3285274 QSWFOYZEVXLVCU-SYZQJQIISA-N 454.382 7.225 0 40 JKAB Cc1ccc(CN(C)Cn2nc(-c3c[nH]c4ccccc34)n(-c3ccc(Cl)cc3)c2=S)o1 3338183 OEZWZDQHFTXVHC-UHFFFAOYSA-N 463.994 6.196 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)c(C)n1Cc1ccco1 3362064 AWKZGAWLHFLGOB-UHFFFAOYSA-N 476.573 5.191 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 3404160 UXAGFQSCQYSZDR-UHFFFAOYSA-N 495.350 5.360 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc(COc2ccccc2Cl)n1C1CC1 3412461 FDMDOSOOCRBFJQ-OAHLLOKOSA-N 466.994 5.999 0 40 JKAB Clc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)o2)cc1 3418549 VITWJAPOGUOEBK-UHFFFAOYSA-N 465.991 6.051 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2OC)c1 5949437 GCJBXUVEUJBARA-UHFFFAOYSA-N 463.584 5.497 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccc(C)c(C)c1 8604834 HRNQGVUXOCZLMX-UHFFFAOYSA-N 499.592 5.878 0 40 JKAB CC1(C)SC(=S)N(NC(=O)Nc2ccccc2)[C@@H]1N(O)C(=O)Nc1cccc2ccccc12 8684812 JTVBTKHTAQNDIB-LJQANCHMSA-N 481.603 5.238 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2ncccn2)cc1 8773164 WCHHFXYQRVUSIC-DEOSSOPVSA-N 454.555 5.108 0 40 JKAB O=C(Cc1ccccc1)NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 8831179 LDHDLMIQESCBOK-UHFFFAOYSA-N 463.562 6.218 0 40 JKAB CCN(Cc1ccc(OC)c(F)c1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 8861869 ZCLGVMGAGKKZKP-UHFFFAOYSA-N 479.581 5.050 0 40 JKAB CCOc1ccc(CCN2C(=O)[C@H](C)S[C@H]2c2ccc(OC(F)F)c(OC)c2)cc1OCC 8881257 HAHLYXFGZZPFQR-WNSKOXEYSA-N 481.561 5.299 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4cc(C)ccc4C(C)C)ccc3o2)cc1OC 8903960 AFJXTCRNOHIFES-UHFFFAOYSA-N 460.530 5.961 0 40 JKAB O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1cccc2ccccc12 8914896 AFOFIDDQNLANQV-UHFFFAOYSA-N 453.929 5.899 0 40 JKAB CCOC(=O)[C@]1(C)CC(=O)[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 8918139 MNTBINLIQTYDBQ-VJKSHXLCSA-N 496.732 6.811 0 40 JKAB biogenic CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1 8921487 DVZYIMFZBBYEOZ-RCDICMHDSA-N 489.468 8.285 0 40 JKAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O)c1ccc(-c2ccccc2)cc1 8966187 PLKYTPBOONPVQA-KEEVHDRGSA-N 477.564 5.151 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N(c1ccccc1)C1CCCCC1 9056813 YOCPTHIOACOXGS-UHFFFAOYSA-N 457.983 5.760 0 40 JKAB Nc1c(C(=O)NC(c2ccccc2)c2ccccc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3 9076191 JSDFZYOZBLIGQN-UHFFFAOYSA-N 498.652 5.113 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 9095283 JCILOWRQHNRVKP-HXUWFJFHSA-N 482.911 5.304 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3Cl)nc(SCc3ccccc3)c1C2 9116215 MQZWVMPQSKNCFI-UHFFFAOYSA-N 461.974 5.982 0 40 JKAB Cc1ccc(-c2nc3c(c(SCc4cccc(F)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116448 AWPFTQQSTBMUJU-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB Cc1ccc(C2=NN(C(=O)COc3ccc(NC(=O)c4ccco4)cc3)[C@H](c3ccco3)C2)cc1 9127921 OCLYLVBLRZGLSN-QHCPKHFHSA-N 469.497 5.190 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2C)cc1Cl 9237210 WXKZDSBYZVQGIP-FGZHOGPDSA-N 492.004 5.313 0 40 JKAB Cc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccco5)nc4c32)cc1 9266043 ABSFLGCFYNNMLR-QFIPXVFZSA-N 460.497 5.473 0 40 JKAB COc1ccc(NC(=O)Cc2c(C)c3cc4c(cc3oc2=O)OC2(CCCCC2)CC4)c(OC)c1 9306693 XQKBGBMGDSHMLQ-UHFFFAOYSA-N 477.557 5.328 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)c(C)c1 9309049 KCZFOEQEIXFTEH-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB Cc1ccc(-c2c([C@H]3c4ccccc4C(=O)N3CCc3ccccc3)c3ccccc3n2C)cc1 9355493 RSSMNAAQZWHESK-WJOKGBTCSA-N 456.589 6.942 0 40 JKAB CCCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1Cl 9390888 BHWFKAWIWZAYCE-UHFFFAOYSA-N 459.059 5.646 0 40 JKAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2cccc3ccccc23)cc1 9391280 VUKOUTXHCLMOEH-NDEPHWFRSA-N 497.591 5.613 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2Cl)c1 9442050 PRIAHBGSQOOZCJ-UHFFFAOYSA-N 453.322 5.210 0 40 JKAB COCCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccc(C)c1 9464111 NWPXBYPKABRINK-FQEVSTJZSA-N 472.614 5.686 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)C(=O)O2)cc1 9553650 WAPIQHIYAZAYLD-ULJHMMPZSA-N 475.928 6.083 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)s1 9600024 IWPIKYMGIPYHBI-UHFFFAOYSA-N 476.583 5.197 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1cccc(-n2cccc2)c1 9608866 QZRFSARCFHTBQM-UHFFFAOYSA-N 481.961 5.192 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(O)c2)n2nc(-c3ccc(Cl)cc3Cl)nc2N1 9637980 FUPQMIRIAXBMFY-JOCHJYFZSA-N 492.366 5.885 0 40 JKAB O=C(Cc1csc(NC(=O)NC2CCCCC2)n1)Nc1ccccc1Oc1ccccc1 9785196 LNRZWGANNHPPTQ-UHFFFAOYSA-N 450.564 5.571 0 40 JKAB COc1ccc(/C=C/C(=O)n2nc(NCc3ccc(C)cc3)nc2NCc2ccc(C)cc2)cc1 9907543 JIRRKDJSRWBRJC-SAPNQHFASA-N 467.573 5.481 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(OCc3ccccc3C)cc2)n2ncnc2N1 9908196 DJSBYRUZUJKZNC-HHHXNRCGSA-N 479.584 5.710 0 40 JKAB Fc1ccc(C2=NN(c3ccccc3)[C@H](c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)C2)cc1 10013383 PVPXQZIKPGPKOF-LJAQVGFWSA-N 498.561 7.780 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)NC(c4ccccc4)c4ccccc4)cc3C[C@@H]2C)cc1 10327181 MNAITEUIYUDRKE-QFIPXVFZSA-N 496.632 5.654 0 40 JKAB Cc1cc(NC(=O)CCSc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccco2)no1 11811756 BCYRNQOQUAVMFT-UHFFFAOYSA-N 465.579 5.301 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nc(C)nc2c1CCC2 12016939 XAACPVDPJMANJX-UHFFFAOYSA-N 488.034 5.563 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccc(Br)cc1F 12105320 ONNYDGAQCZIUHS-UHFFFAOYSA-N 497.393 5.491 0 40 JKAB CCCCCOc1ccc([C@H]2Oc3ccc(OC)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12124355 RSTGAMUYUHYWCN-XRKRLSELSA-N 472.585 6.515 0 40 JKAB CCCOC(=O)c1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccc1N1CCOCC1 12342343 BJCFYVOVHXJIMQ-UHFFFAOYSA-N 468.937 5.256 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(COc4ccccc4Cl)o3)ccc21 12427146 QWEIMYZSEDNTHY-UHFFFAOYSA-N 492.988 6.161 0 40 JKAB Cc1ccccc1CCN(C(=O)Cc1c[nH]c2ccccc12)[C@H](C(=O)NC1CCCCC1)c1ccco1 12475860 UUQPWKIEJTUUTL-PMERELPUSA-N 497.639 5.873 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)cc2)C1 12493594 YHFLHPKFYMXGCY-CALCHBBNSA-N 495.626 5.475 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1Cc1ccco1 12496663 LHIGWKODECDZGV-UHFFFAOYSA-N 489.384 5.633 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)nc3ccccc32)cc1 12546322 NDRFXSKUUCRJAI-UHFFFAOYSA-N 486.597 5.280 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3C)C2)c2ccccc12 12770249 XGUXFELMFAGJPP-QGZVFWFLSA-N 481.390 5.410 0 40 JKAB COc1cc(NC(=O)CSc2cc(-c3ccccc3)c3ccc(OC)cc3n2)cc(OC)c1 13013957 NBBAINACRRPMNV-UHFFFAOYSA-N 460.555 5.658 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\c3ccc(OC)c(OCC(C)C)c3)c3ccccc3C2=O)cc1 13097258 SCMSNKDZJNMZCB-MYYYXRDXSA-N 471.553 5.462 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495821 KIQISABJJRVSHF-SANMLTNESA-N 470.621 5.134 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499559 RUVAFQZKKTULRR-RUZDIDTESA-N 478.685 5.953 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13501065 OHCFFJCQWCCPTM-QFIPXVFZSA-N 450.631 5.172 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1)S(=O)(=O)c1ccccc1 13584951 DZPYBQKEHFXLKW-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB O=C(Nc1ccccc1)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 13845374 WICBQKUXBWCUJE-SALAOISXSA-N 470.528 5.336 0 40 JKAB Cc1nc(C)c(C(=O)N(C)Cc2cn(Cc3ccccc3Cl)nc2-c2ccccc2)s1 14120361 IMXQORSOXLASBX-UHFFFAOYSA-N 450.995 5.597 0 40 JKAB O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc2c(Cl)cccc12 14269821 ZIOOQEXDVBKJBZ-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)c(Br)c1 15737810 YWVSDDOPOJFNOT-UHFFFAOYSA-N 474.424 5.244 0 40 JKAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)cc1 16042266 CIIFUZRGTLOEED-GGXMVOPNSA-N 481.571 5.316 0 40 JKAB biogenic COc1ccc(CCNCc2c(OCc3ccc(Cl)cc3)ccc3ccccc23)cc1OC 16227370 OCSAEYTVOCEICP-UHFFFAOYSA-N 461.989 6.422 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNCc2ccccc2Cl)cc1 16449705 ZRJXSRSEVOEYKF-UHFFFAOYSA-N 451.191 6.625 0 40 JKAB O=C(COc1ccccc1)NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1 16490664 ZMBOSYSFHIKIRU-UHFFFAOYSA-N 453.976 5.509 0 40 JKAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc(Br)c1OCc1ccccc1 16605766 SQYYGRXKQJYDRJ-AEXOJCPESA-N 484.478 6.875 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)c1 16637096 DTUOSRBCMUFFLD-UHFFFAOYSA-N 474.797 5.277 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1OCC 16741612 AUGUSQHUAXVFFH-AREMUKBSSA-N 487.527 5.783 0 40 JKAB COc1ccc(OC)c(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2n[nH]c(=S)s2)c1 16768842 KMRKRVRJGPHOTB-UHFFFAOYSA-N 471.391 5.301 0 40 JKAB CCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC)cc3)c(C(=O)O)c2)cc1 19075623 WAAOGPHTKALRNG-UHFFFAOYSA-N 478.497 5.401 0 40 JKAB Clc1ccc2c(c1)[C@H](N1CCN(C(c3ccccc3)c3ccccc3)CC1)Cc1ccccc1S2 19370930 YZCDIXDREJEZKS-MUUNZHRXSA-N 497.107 7.496 0 40 JKAB O=C(NCCSCc1ccccc1Cl)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 19933476 ZNBLXNJZQYMCCZ-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2c(Cl)cccc2Cl)N(C)S(=O)(=O)c2ccccc2)cc1 19935989 BHDUHVJSZNUMPM-OAQYLSRUSA-N 493.412 5.393 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc1Br 20142374 FLCCRDLANYVDSM-UHFFFAOYSA-N 450.716 5.506 0 40 JKAB CCOc1ccccc1-c1cc(C(=O)Nc2sc(C)c(CC)c2C(=O)NC2CC2)c2ccccc2n1 20191367 VPHHNKMCGXQTQY-UHFFFAOYSA-N 499.636 6.377 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3n2)s1 20407531 ODASVGNCFNMMPV-JXMROGBWSA-N 453.611 5.743 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccccc3)C2)cc1 20491371 QNOOUJXNHXMFRN-IZZNHLLZSA-N 496.636 5.790 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Cl)c(OCc2ccccc2F)c(OCC)c1 22109886 XJXXWSUEZKDJON-UHFFFAOYSA-N 450.967 5.407 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 22274608 NOAKKVFUCRCORF-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB COc1cccc2sc(N(C[C@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)nc12 22889339 GCDHCGVCUIYIEX-JOCHJYFZSA-N 472.610 6.039 0 40 JKAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2Cl)c1 22974603 FTCGJLYZQHFUTN-UHFFFAOYSA-N 481.332 5.041 0 40 JKAB O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 23379143 SAUYANVOZPFYOI-UHFFFAOYSA-N 495.859 5.743 0 40 JKAB O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(Cc2ccc(Br)s2)CC1 23983938 DQJRMTIQHYCOAV-UHFFFAOYSA-N 493.430 5.079 0 40 JKAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCN(c2ncnc3sccc23)CC1 24978606 XDPMHWRXYVYYNU-UHFFFAOYSA-N 486.000 5.522 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 27904554 INOWFHDWHMKFGT-UHFFFAOYSA-N 464.855 6.597 0 40 JKAB Cn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NC(=O)c3c(F)cccc3F)cc21 28049063 YBMDVXIGDAUUBS-UHFFFAOYSA-N 459.905 5.212 0 40 JKAB Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc(OCC(C)C)cc3)on2)N2CCCCCC2)cc1 28296143 DDDZWVOTFFZDSK-MHZLTWQESA-N 475.633 6.032 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 30860610 BGDZGDHGYGRPJO-DEOSSOPVSA-N 452.576 5.013 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3ccc(C)c(C)c3)nc2c1 32116579 SBPFCAPLXZEWAY-UHFFFAOYSA-N 451.320 6.135 0 40 JKAB CC(C)c1ccccc1-n1c(SCc2coc(-c3ccccc3)n2)nnc1-c1cccnc1 32876753 ITDRKRJDSBAQJJ-UHFFFAOYSA-N 453.571 6.400 0 40 JKAB COc1ccc(NC(=O)c2cc(I)c(OC)c(OCc3ccccc3)c2)cc1 33594739 XHFTVKJHXSXJDV-UHFFFAOYSA-N 489.309 5.140 0 40 JKAB COc1cc(C(=S)N2CCOCC2)cc(Br)c1OCc1cccc2ccccc12 33628417 ISYOENCMOBRQQH-UHFFFAOYSA-N 472.404 5.198 0 40 JKAB CCCCC(=O)O[C@H]1CC[C@H]2[C@H]3CCc4cc(OCc5ccc(F)cc5)ccc4[C@@H]3CC[C@]12C 34387360 IYDDXZIYBLCCFG-KGEMVMTLSA-N 464.621 7.363 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C2=O)cc1Cl 35225817 BJRAXBDNNNJFSB-JAIQZWGSSA-N 486.908 5.423 0 40 JKAB CCOc1cc(OCC)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 35252169 BXJQXFYXFNACLS-JVWAILMASA-N 492.373 5.506 0 40 JKAB COc1cccc(Cn2cnc3c4cc(F)ccc4n(Cc4c(F)cccc4Cl)c3c2=O)c1 35400441 AYDZRGYFWJSJSN-UHFFFAOYSA-N 465.887 5.388 0 40 JKAB CC(C)C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccccc1 38755621 MWHGPNJXXCRDPG-XXBNENTESA-N 497.488 5.439 0 40 JKAB Cc1cc([C@@H]2CCCN2C(=O)Nc2ccc(C)c(NC(=O)N3CCC[C@H]3c3cc(C)no3)c2)on1 40123049 VOKROYAFIRNCIX-SFTDATJTSA-N 478.553 5.326 0 40 JKAB COc1ccc(N(Cc2nc(-c3ccc(OC(C)C)cc3)oc2C)S(=O)(=O)c2cccs2)cc1 48989852 IWMSHTPISYIEQI-UHFFFAOYSA-N 498.626 5.903 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(OCc2ccccc2)cc1 57328188 WIDWOOPYFXRDBI-UHFFFAOYSA-N 494.576 5.273 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)cc2C)c1 57488608 JITLRCAIJNPXFL-UHFFFAOYSA-N 467.641 5.517 0 40 JKAB CCc1onc(C)c1-c1nc(NCCc2ccc(Cl)cc2Cl)ncc1-c1ccncc1 57743991 AGUJAHDXZCWUOM-UHFFFAOYSA-N 454.361 6.026 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c(Cl)c1 59294124 AEZSMKBGLZKHSM-UHFFFAOYSA-N 494.469 6.172 0 40 JKAB O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2nc(SCc3ccccc3)sc2c1 59506538 ZOWVDQSSAJURGA-UHFFFAOYSA-N 462.625 6.196 0 40 JKAB Cc1cc(C)cc(Cc2cnc(NC(=O)/C=C/c3cc4cc(Br)ccc4o3)s2)c1 67339335 RPBJYCQTZCJTOE-GQCTYLIASA-N 467.388 6.511 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc2cccnc12 69668900 OSIWXMFRRFVDJY-UHFFFAOYSA-N 472.353 5.595 0 40 JKAB O=c1c2sccc2nc(SCc2ccc(Br)cc2F)n1Cc1ccc(F)cc1 71327579 AWWSFUKQYKOYBD-UHFFFAOYSA-N 479.371 5.839 0 40 JKAB COc1ccc2[nH]c(=O)c(/C=C3\SC(=O)N=C3Nc3cccc(Br)c3)cc2c1 72402114 FEVGURAPRDOVMT-MFOYZWKCSA-N 456.321 5.018 0 40 JKAB CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 95483644 RSYSVVPXMQQROL-ZLNRFVROSA-N 467.352 5.607 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 96398775 CJNZTWBLRZZOGU-QNTXFRJFSA-N 484.646 7.165 0 40 JKAB COc1ccc([C@@H]2Nc3ccccc3N=C3C[C@@H](c4ccc(OC)c(OC)c4)CC(O)=C32)cc1 100233405 PXXPHQAJLDZFBF-GDJIYFAZSA-N 456.542 6.341 0 40 JKAB CCc1ccc(N(C(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c2nc3ccccc3s2)cc1 101096577 JHZHKGXGRVAICV-WOJBJXKFSA-N 461.587 5.089 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)C(F)(F)F)[C@H](c4ccccc4)C3=C(O)C2)cc1 102646902 XJXDSCRAQFSNIR-AFMDSPMNSA-N 492.497 6.808 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\Nc3ccc(Cl)cc3Cl)c3ccccc3C2=O)cc1 105010901 JWCJXRILAIPGSP-MOSHPQCFSA-N 453.325 5.638 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(C)cc1 106974794 UOBHBYLLJIHTQK-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)ccc1OCc1ccc(Cl)cc1Cl 107042958 HZMVXTQABYXWPS-UHFFFAOYSA-N 454.756 7.376 0 40 JKAB CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c1cccs1)[C@]21C(=O)Nc2ccccc21 107175241 YPMQQNQXZRJTNB-YDXRHMNESA-N 496.632 5.727 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(S[C@@H]2CC(=O)N(c3ccccc3C(F)(F)F)C2=O)cc1 113481273 VSKLABFVBBGXOY-HXUWFJFHSA-N 485.487 5.774 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC(=O)O)[C@@H]3[C@H](OC(C)=O)C[C@H]2C1 118926484 FWTXKFKWESMCHS-TUGJFLJPSA-N 476.654 5.620 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 222568877 YAISLYWUXXKMGT-MBSDFSHPSA-N 479.061 5.477 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 223295645 KYVLDOVCYCXBRU-GIGWZHCTSA-N 494.635 5.773 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1C[C@@H]1CCCO1 223322511 NBGCLNKSJFLVOH-MTNREXPMSA-N 484.419 5.256 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccco1 223337557 LGHDZCWNIOTPPT-FGZHOGPDSA-N 469.397 5.945 0 40 JKAB COc1ccccc1CNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223358765 SHDCKBHZTQKICN-WJOKGBTCSA-N 492.619 5.714 0 40 JKAB O=C(NCc1ccccn1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223362967 IWMUPDYVVUFMSM-NDEPHWFRSA-N 483.999 5.364 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 223455975 NKSVYDMPGUXDIH-RUZDIDTESA-N 464.606 5.084 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 223535642 SHMBSEKZOYDIPL-WXVAWEFUSA-N 493.047 5.582 0 40 JKAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 223545927 BDTLUYBPAWWEHV-VWLOTQADSA-N 450.966 5.145 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccc(C)cc2)cc1 223547445 DAHIOMGWAFELBN-UHFFFAOYSA-N 470.594 5.389 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 223651513 SSZQOVSSYHHNRI-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 223790068 MDBWOTQTSYTAFQ-QGZVFWFLSA-N 471.450 5.521 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 223863180 DKKKHYPJMNGJAH-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 223942500 HCGYZDMJUHDHII-HXUWFJFHSA-N 469.384 5.235 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 223943103 IGEOIESTPJXGFT-QFIPXVFZSA-N 479.448 5.713 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 223973564 GXCIBQDMGKZRKK-LJQANCHMSA-N 481.434 5.478 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 224014687 RAADFEJWKMUTNM-LJAQVGFWSA-N 470.657 5.909 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224032210 UGQHWTLDRPMPCI-OAQYLSRUSA-N 465.421 5.138 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224112845 ZKNJIEFKCMJHPP-SFHVURJKSA-N 489.454 5.283 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)c1 224294453 YCPWVUUJMYAQKC-LOSJGSFVSA-N 493.463 6.973 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1CSc1ccc(C)cc1 224342495 YIQGBYKTBVWIEH-UHFFFAOYSA-N 455.579 7.341 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1cccc2ccccc12 224683155 MPSKLKJODIUBRU-UHFFFAOYSA-N 472.566 5.924 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224738393 DADZUMGSAWRPSS-AREMUKBSSA-N 495.088 5.738 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)cc1 224815822 UBUFXMHQQIJBQY-FTJBHMTQSA-N 486.597 5.075 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1 224914509 QMZBEBXUFPTLMW-UHFFFAOYSA-N 467.569 5.596 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1Cl 224956079 FXFYNGPZGUVWEZ-IZZNHLLZSA-N 495.092 6.844 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225037381 RVUKPWZRDFRWFJ-MRXNPFEDSA-N 483.461 5.179 0 40 JKAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225069098 KIRBMQPPUWDHOY-QGZVFWFLSA-N 467.462 5.213 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 225130900 SEIYMVGSZAWBER-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 225281506 XAYOACUPHJLAKN-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(OC)cc1 225326810 HIROHLZQXADZTB-SANMLTNESA-N 498.689 5.193 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225339420 IOBADAONNUGNDP-RTBURBONSA-N 477.476 6.381 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 225344596 RVAIIWSSYUELRE-ROUUACIJSA-N 465.421 5.321 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 225352207 UTUGNGFAIMOTLU-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 225353723 CFWMAJWRUCJRHM-RUZDIDTESA-N 487.109 5.872 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225484987 FWKHPRRHJFVFFN-PXDATVDWSA-N 485.628 5.302 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225546784 OQXXTPRYFVVQMI-OFVILXPXSA-N 452.639 5.393 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 225615273 QFTQQCUFIWYZIW-KKSFZXQISA-N 467.462 5.808 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(C)c1 225657532 XHEIOKAVCHPLJQ-MUUNZHRXSA-N 472.629 5.103 0 40 JKAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1ccc(Cl)c(C(F)(F)F)c1 225804100 AGJOCERHZGYABX-UHFFFAOYSA-N 463.765 5.999 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 225844879 FRPCNLOKGYEGKH-UHFFFAOYSA-N 461.370 5.306 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O 250911165 BRAHJNKJDAYHON-XUNDXFQQSA-N 484.983 5.830 0 40 JKAB C/C(=C\C=C\[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O 255897344 HDEBHBCBGMYBQU-FZFKBSBSSA-N 454.695 7.464 0 40 JKAB biogenic,in-vitro O=C(c1ccc(Cc2ccccc2)nc1)N1CCCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257316577 VGDWAZHMILSOPE-SANMLTNESA-N 455.533 5.758 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3c(C)c(C)n(-c4ccc(Cl)cc4)c3C)N21 260772283 NGEZVSBZXXRRII-YGOYIFOWSA-N 451.039 6.430 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 408557488 OEFXXDJEHBLFIY-UHFFFAOYSA-N 470.554 5.113 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 408557724 HNYRIWGJIGFHNX-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(=O)(=O)c2ccccc2)c1 408612189 ULTXTHFUJGFCSC-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB CCn1c(S/C(=C\c2cn(CC)c3ccccc23)C(=O)O)nnc1-c1ccc(Cl)cc1 408634038 RGKAPJIVJKGXRJ-MOSHPQCFSA-N 452.967 5.811 0 40 JKAB CCn1c(S/C(=C\c2cc(Cl)cc(Cl)c2O)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408634930 YCCLFZXDCRKFDQ-IUXPMGMMSA-N 496.372 5.212 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408683523 LNABEQOPBDJWFW-ZNOIYHFQSA-N 479.791 5.625 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(F)cc2)c1C 408699299 SSLGZGLLFQIVCD-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB COc1ccc(CCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408702611 BZYMEZMWTBSXOM-SANMLTNESA-N 481.017 5.095 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(F)cc4)c(OC)c3)S2)cc1 408775355 GCQDGEGOVVUQHP-LMSRTUJASA-N 464.562 5.575 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S1 408810924 QGDVEAGZIHDPTL-UHFFFAOYSA-N 464.781 6.978 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2C)=N1 408985819 BCNBXGQREZAGRS-AREMUKBSSA-N 484.625 5.588 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2C(C)C)N[C@H]1c1ccccc1OCC 408991202 PQBXMMWUDQDMNC-VWLOTQADSA-N 495.645 5.418 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccccc4)c(OCC)c3)C(=O)O2)cc1 409003622 IQNCJXIVQHYTFQ-BWAHOGKJSA-N 471.553 6.188 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O 409008914 AEYMIUSCESGRRI-YQCVNYCESA-N 451.975 6.907 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1 409052100 GBFSQZQTLWMKLJ-UQQQWYQISA-N 493.556 5.919 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)N1c1cccc(Cl)c1 409069378 IRPWOJNGGGEYPV-MFKUBSTISA-N 454.913 6.170 0 40 JKAB CCc1ccccc1NCc1cc(Br)c(OCc2cccc(F)c2)c(Br)c1 409116808 LUHSSTSDHNGFBY-UHFFFAOYSA-N 493.214 7.104 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1)S(C)(=O)=O 409120304 YYSZOSANQHTDET-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB O=C1S/C(=C/c2cc(Br)c(Br)o2)C(=O)N1CCCc1ccccc1 409136548 RTBFRAVBKKSZIU-GXDHUFHOSA-N 471.170 5.474 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(F)c1 409167806 NLBJPHCKNCVFAY-FYJGNVAPSA-N 466.896 5.554 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409179873 OVZVEMFQYZINKZ-MYYWXDOXSA-N 477.435 7.220 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc4c(c3)-c3ccccc3C4=O)cc2)cc1 409182033 HXMBNNIMTWLZND-UHFFFAOYSA-N 476.484 5.465 0 40 JKAB CC[C@@H](C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c2ccccc21 409220869 HEBZPYTVNIMUFV-QLPFJNHISA-N 463.559 5.296 0 40 JKAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)c1 409339334 UFXWEGIQSKECNC-MFOYZWKCSA-N 495.782 5.176 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409352125 YTVQTAOPNKEVBE-QHCPKHFHSA-N 493.677 5.390 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1CC 409358498 UYXCMVVSFAJAEF-UHFFFAOYSA-N 495.432 5.622 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(CSCc2ccc(F)cc2)n1C 409358690 FYJPBBABTFDERT-UHFFFAOYSA-N 450.992 5.080 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCCc3ccccc3)CCC(=O)O)ccc2O1 585267492 OHDGUAAZGSRNTG-LJAQVGFWSA-N 492.015 5.826 0 40 JKAB C[C@@H]1CC[C@](C)(CNC(=O)CCCn2cnc3ccccc3c2=O)C[C@H](c2ccccc2)C[C@@H](O)C1 643587551 HRISBNZOYIDXJQ-VGQFRJMESA-N 489.660 5.044 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 647018 MJMNNAURXRLVJE-JSGCOSHPSA-N 458.868 5.327 0 40 JKAB Cc1ccc(C)c(OCC(=O)Nc2cccc3c(NC(=O)COc4cc(C)ccc4C)cccc23)c1 675096 RHSPQXHQFWJLCD-UHFFFAOYSA-N 482.580 6.108 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(I)cc3)nc2c1)c1cc2ccccc2o1 841561 XTALTMHGLQLCAA-UHFFFAOYSA-N 480.261 6.098 0 40 JKAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCc2ccccc21 866837 WTIVDHIAXKANES-XLIONFOSSA-N 495.332 6.443 0 40 JKAB COc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc(OC)c1OC 881705 ZFXVRYUMSMNBMA-UHFFFAOYSA-N 479.583 5.116 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)NCCc2ccccc2)cc1 884239 JIARQMGPQFRINO-UHFFFAOYSA-N 485.653 5.273 0 40 JKAB CC(C)c1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 921322 GDEIKMINSDPZLP-SANMLTNESA-N 472.589 5.143 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 922410 NWGLPSKOKULOGV-DEOSSOPVSA-N 452.645 5.884 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2-c2ccccc2)c1 925091 BHUWJPRAIMVVFU-UHFFFAOYSA-N 476.631 5.006 0 40 JKAB CCOC(=O)N1CCN([C@H](c2cccc(F)c2)c2cc(CC)sc2NC(=O)c2ccccc2)CC1 1298769 UOHGCTOCFKBFAU-XMMPIXPASA-N 495.620 5.565 0 40 JKAB Cc1cccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)c4ccccc4F)sc3nc12 1364145 XVLWJYRGJQVKGM-UHFFFAOYSA-N 461.562 5.603 0 40 JKAB Cc1cccc(C)c1-n1cc(NC(=S)NC(=O)c2ccccc2)n(C(=O)c2ccccc2)c1=S 1589614 SHSDLYCBDSWHKT-UHFFFAOYSA-N 486.622 5.440 0 40 JKAB COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1 1718087 TXMQEVSQDSNZNR-UHFFFAOYSA-N 455.598 6.300 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccc(C)cc2)S1 1750562 SONVNFIBRZVZGA-HSZRJFAPSA-N 453.589 5.110 0 40 JKAB O=c1c(Oc2ccc3ccccc3c2)c(C(F)(F)F)oc2cc(OCc3ccccc3)ccc12 1771744 KPQFKBDZABFQNE-UHFFFAOYSA-N 462.423 7.336 0 40 JKAB Cc1cccc(OP(=O)(Nc2cccc(Br)c2)Oc2cccc(C)c2C)c1C 1844798 WZYBPTXULYIUOE-UHFFFAOYSA-N 460.308 7.361 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cc(Br)ccc1Cl 2056911 JANNFLRKLJOJJC-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 2095047 AUSXKBZVZRHLEM-DEOSSOPVSA-N 478.574 5.190 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 2200044 SQHGIVACEVIPID-UHFFFAOYSA-N 478.961 5.090 0 40 JKAB Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccco2)cc1 2211491 WEUHOZZFJHGSPH-MHZLTWQESA-N 484.563 6.877 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1 2215577 MLNFWXKLZBVBMR-HNNXBMFYSA-N 479.989 6.452 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC(SC)=NC2=N3)cc1OC 2254274 PTEBJKMSPPBSLB-CLJLJLNGSA-N 498.608 5.507 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21 2318018 ZNUWKICUNOTMJD-MUUNZHRXSA-N 480.575 6.976 0 40 JKAB CC[C@H](C)NC(=O)c1c(N)n(-c2ccc3c(c2)c2ccccc2n3CC)c2nc3ccccc3nc12 2392608 GWZDOAQFQODQCC-KRWDZBQOSA-N 476.584 5.812 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)s1 2434664 PCTZUOYXJBNPQK-INIZCTEOSA-N 478.744 5.663 0 40 JKAB Cc1ccc([C@H](Nc2ccccc2)[P@@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc1 2445700 XNIMCLRSIKFWHF-ZUKKLESISA-N 450.563 6.838 0 40 JKAB CCCSc1nc(SCC(=O)NCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3 2447821 FMKSHFKZOCPKNO-UHFFFAOYSA-N 473.689 5.453 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](NCc1ccc2c(c1)OCO2)c1ccccc1 2662625 WHCOYLDMFNXXJM-OAQYLSRUSA-N 462.855 5.557 0 40 JKAB O=c1c2c3c(sc2n(Cc2ccc(Cl)cc2)c(=O)n1CCc1ccccc1)CCCC3 2687399 GUCVEOKNKPCVMG-UHFFFAOYSA-N 450.991 5.048 0 40 JKAB O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2721787 ISJQORMYEOMLNU-UHFFFAOYSA-N 476.000 5.864 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 3170720 JWZQKZJFRMRSPV-KRWDZBQOSA-N 471.450 5.521 0 40 JKAB O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@@H]1Sc1nc2ccccc2o1)c1ccccc1 3227069 VPHNYYAPVFHOHH-RPWUZVMVSA-N 458.564 5.848 0 40 JKAB Cc1ccc(Cl)c(NC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c1Cl 3235486 NMEGGKLVKQSUPB-UHFFFAOYSA-N 457.360 7.923 0 40 JKAB COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc2sc3ccccc3n12 3267173 CFTOHZQTSYFUPM-UHFFFAOYSA-N 480.596 5.190 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)c(Cl)c1 3285591 XAHSFHONZDWRDO-UHFFFAOYSA-N 470.932 5.905 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)s2)c1 3289061 MYWKQLDXIZVTEQ-UHFFFAOYSA-N 459.906 5.388 0 40 JKAB CCOc1ccccc1N1CCN(C(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)CC1 3330314 TZRNMRKFDZIXNM-UHFFFAOYSA-N 495.048 5.469 0 40 JKAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Oc1ccc(-c2ccccc2)cc1 3360232 OPOOSKTZGDTDHI-UHFFFAOYSA-N 485.561 5.333 0 40 JKAB COc1ccc(C(=O)N2CCc3ccccc3C2)cc1S(=O)(=O)Nc1cc(Cl)ccc1Cl 3429467 SDMDACJKDAGNNM-UHFFFAOYSA-N 491.396 5.001 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 3635655 XAYSURKSNUIIBV-UHFFFAOYSA-N 495.641 6.544 0 40 JKAB O=C(Oc1ccccc1-c1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccccc1Cl 8400144 RYKYWSUIAZTZQS-UHFFFAOYSA-N 466.924 5.984 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cc(C)ccc3C)cc12 8439059 DFAIAKYFNNMQJT-UHFFFAOYSA-N 491.565 5.570 0 40 JKAB CCc1cccc(C)c1NC(=O)c1sc2nc(-c3ccc(OC)cc3)cc(-c3ccccc3)c2c1N 8445794 YWYHTLRGAYEWKC-UHFFFAOYSA-N 493.632 7.344 0 40 JKAB COc1ccc(-c2cc(C3CC3)nc3sc(C(=O)c4ccc(Br)cc4)c(N)c23)cc1 8657476 VHQGBQWOTDBRDH-UHFFFAOYSA-N 479.399 6.425 0 40 JKAB Oc1ccccc1/C=C/C1=NN(c2nc(-c3ccc(Cl)cc3)cs2)[C@](O)(C(F)(F)F)C1 8754013 GIAYOLWXTKXHLU-JRMCHAMMSA-N 465.884 5.700 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(SC)c4)C3)nc3ccccc32)cc1 8758224 PEHSHMLCKGKMDW-LJQANCHMSA-N 473.598 5.366 0 40 JKAB O=C(Nc1ccc(NC(=O)C2c3ccccc3-c3ccccc32)cc1)c1ccc(Br)cc1 8843202 IJULVPXZSIOHBY-UHFFFAOYSA-N 483.365 6.452 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3c(C)cccc3C)CC2=O)c1 8871390 GDKWGLIJSKKSOH-NRFANRHFSA-N 455.558 5.261 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3cccc(C)c3C)CC2=O)cc1 8871508 RWCICRQYUISPIW-QHCPKHFHSA-N 453.586 5.815 0 40 JKAB COc1ccc([C@H](CC(=O)OCC(=O)c2ccccc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 8873086 NMSHBHXEXAXRIF-VWLOTQADSA-N 473.569 5.280 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=O)C(C)(C)Oc3ccc(Br)cc3)sc2c1 8903745 WDTBRZHZQOAGPF-UHFFFAOYSA-N 477.380 5.420 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCCCc2nc(-c3ccncc3)no2)nc2ccccc2c1=O 8987137 GIXJWZHNZQFFIG-UHFFFAOYSA-N 489.988 5.517 0 40 JKAB Cc1oc2cc(OCC(=O)Nc3ccc(Br)cc3Cl)ccc2c(=O)c1-c1ccccc1 8992446 IDEISDPYWYFCAR-UHFFFAOYSA-N 498.760 6.202 0 40 JKAB CC(C)Oc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1 9046040 VXPQTEPPZNRFAX-ILBGXUMGSA-N 463.375 6.479 0 40 JKAB Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3)CC2)cc1 9063153 HHSKTGSBEOXNFF-UHFFFAOYSA-N 491.657 5.263 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1 9064928 AOTSIWAPCADLHZ-UHFFFAOYSA-N 467.934 5.298 0 40 JKAB CCOc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(C)cc2)cc1 9237155 MOQRDRQAKQUZLK-XZOQPEGZSA-N 471.586 5.050 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c(C)c1 9238353 IZQFLZVMKBRDJT-YADHBBJMSA-N 459.550 5.099 0 40 JKAB Cc1ccc([C@H](O)P(=O)(O[C@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 9374618 CXJVPNVSOOKWQM-ZTCVQNRYSA-N 478.654 8.134 0 40 JKAB COc1ccc(-n2c(SCc3cc(=O)oc4cc(C)ccc34)nc3ccccc3c2=O)cc1OC 9632536 ZKHKVDJTNGLGHM-UHFFFAOYSA-N 486.549 5.110 0 40 JKAB O=C(O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccc(Br)cc2)cc1 9679099 NXYADJMTIIHYSA-QFIPXVFZSA-N 474.314 5.287 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)c3ccccc3Cl)C3CCCCC3)n2)cc1OC 9698541 YSLJGMHBHCPXSG-UHFFFAOYSA-N 455.942 5.382 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 9780114 VOPPDJNHXKCNNY-KGLIPLIRSA-N 489.712 6.756 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)C1CCN(S(=O)(=O)c2cccs2)CC1 10186816 REVVLWXVIIKXMY-UHFFFAOYSA-N 483.640 5.064 0 40 JKAB COCCCn1c(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)nc2ccccc2c1=O 11622427 SGBNGUGPWIAJBE-UHFFFAOYSA-N 497.636 5.026 0 40 JKAB Cc1c(-c2ccc(Br)cc2)c(=O)oc2ccc(OS(=O)(=O)c3ccccc3)cc12 11866279 JKKSSMAPRRKOOL-UHFFFAOYSA-N 471.328 5.299 0 40 JKAB biogenic CCCCCCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4)=NN23)cc1 12193273 YMGAYBZOQGQJQH-UHSQPCAPSA-N 456.586 6.897 0 40 JKAB Cc1nc(NS(=O)(=O)c2ccc3c(c2)[C@H]2[C@H]([C@H]4CC[C@@H]2C4)[C@H](c2cccc(C(=O)O)c2)N3)oc1C 12372700 YSEYIDAXQSRKGV-YABKRHPISA-N 493.585 5.087 0 40 JKAB CC[C@H](C)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 12477153 CTXKGIAQTJJZLE-KMRXNPHXSA-N 489.685 6.423 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3cccs3)CCC[C@H]2[C@H]1c1cccs1 12489041 CJNZTWBLRZZOGU-BAJDOPGXSA-N 484.646 7.165 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CCCc3c[nH]c4ccccc34)c2)cc1 12507830 AETPTMWBDDUQNR-UHFFFAOYSA-N 477.586 5.247 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nccn3-c3ccc(C)cc3C)n2)cc1 12546575 AHHDMTWPYQKYHQ-UHFFFAOYSA-N 450.589 5.352 0 40 JKAB O=C(Cc1ccc(Cl)c(Cl)c1)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 12567911 YQRKICPDRAMFGA-UHFFFAOYSA-N 481.177 5.540 0 40 JKAB Cc1ccc(Nc2nnc(SCc3cn4cc(C(F)(F)F)cc(Cl)c4n3)s2)cc1C 12659202 UOAQMKGSCPEXGF-UHFFFAOYSA-N 469.945 6.511 0 40 JKAB CCCOc1c(Cl)cc(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)cc1OC 12798912 PYZZFERRLISUSA-UHFFFAOYSA-N 499.032 5.958 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2sc3nc(-c4ccco4)nc(C)c3c2C)c1 12931900 ODXOHNFQHQVKKT-UHFFFAOYSA-N 498.630 5.159 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CN[C@H](c3ccc(C)cc3)c3cccs3)cc2)cc1 12973868 ZETRKNKAAJVNBK-HHHXNRCGSA-N 485.609 5.635 0 40 JKAB O=C(OCC(=O)N1CCc2ccccc21)c1ccc(CSc2nc3ccccc3s2)cc1 13097345 MUUHJKWFIBKOHR-UHFFFAOYSA-N 460.580 5.335 0 40 JKAB CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)c1 13108983 DATRPBVLFDJGDV-UHFFFAOYSA-N 473.019 5.061 0 40 JKAB COc1cc(-c2cs/c(=N\c3ccc(C)cc3C)n2C[C@H]2CCCO2)cc(OC)c1OC 13117130 UXMBJBMJFWRQLP-ZTUOXYGRSA-N 454.592 5.271 0 40 JKAB CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O 13407586 ZAEXAXAPTAFPCD-BSMCXZHXSA-N 462.715 6.125 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13500890 JHQUTYYNFHTTEN-LOSJGSFVSA-N 492.668 5.159 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ncoc1-c1cccc(F)c1 13565427 KWEYUYJKBXSXPB-UHFFFAOYSA-N 456.521 5.055 0 40 JKAB C[C@@H](Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1cnc2ccccc2c1 13579177 USNHHCOXMRLZPO-MRXNPFEDSA-N 471.538 5.305 0 40 JKAB CC[C@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715754 FNIOHDHXSBIYJH-OAQYLSRUSA-N 476.957 5.455 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc(Br)cc1 13776185 ZZVNDPDFBPRATG-FQEVSTJZSA-N 474.326 5.055 0 40 JKAB Clc1ccc(-c2csc3ncnc(N4CCN(Cc5nc(-c6cccs6)no5)CC4)c23)cc1 14117558 XTILXCHQPUMCQH-UHFFFAOYSA-N 495.033 5.445 0 40 JKAB O=C(COc1ccccc1C(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1)Nc1ccc(Br)cc1 14235696 VYQUNGRWFLYFIW-RHSMWYFYSA-N 499.327 5.318 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(-c2ccc(Cl)cc2Cl)o1 14276265 HHNUGJBFHKXAKZ-UHFFFAOYSA-N 474.413 6.371 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc2ccccc2c1Br 14276268 JYLGGCVABVGELA-UHFFFAOYSA-N 498.446 5.728 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccc(Cl)cc2)cc1 14412571 CRVUHDZRRBLROI-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB COc1ccc(NC(=O)c2sc3c(c2C)[C@H](c2cccc(C(F)(F)F)c2)CC(=O)N3)cc1 15106704 DLLCLFSCEOTHDE-KRWDZBQOSA-N 460.477 5.810 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)NCc2ccccc2)C1 15276984 SLYXBTYHJMOBGO-QGZVFWFLSA-N 452.645 6.143 0 40 JKAB CCOc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 15304488 CLHUXCJRLARCLS-MRXNPFEDSA-N 479.989 5.557 0 40 JKAB C[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1 15947604 VQLLWOCKPOYQRC-IVCQMTBJSA-N 468.578 6.674 0 40 JKAB COc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)C1(C(=O)Nc2ccccc2)CCCC1 15980659 YAQLWACUYBHRAG-UHFFFAOYSA-N 493.003 5.708 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1cc(Cl)ccc1Cl 16248397 DMQTXKCLLGUKKJ-UHFFFAOYSA-N 481.426 5.549 0 40 JKAB Cc1cc(OCCn2cc(/C=C3\N=C(c4ccccc4)OC3=O)c3ccccc32)ccc1Cl 16282339 VHLPBTBTYUNKAJ-JLPGSUDCSA-N 456.929 6.027 0 40 JKAB O=S(=O)(N[C@@H](c1nnc(-c2ccccc2)o1)c1ccccc1Cl)c1ccc2c(c1)CCCC2 16493595 AIRHUMBNKFBAOW-HSZRJFAPSA-N 479.989 5.337 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)ccc1OCCC(C)C 16737325 YKMJUMKPUQEQFJ-HHHXNRCGSA-N 498.579 6.070 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 16752936 JRKAGMNHFZCKME-VWLOTQADSA-N 496.579 5.007 0 40 JKAB CC(=O)N1N=C(c2ccc(Br)cc2)Sc2c1nc(-c1ccc(C)cc1)n2C(C)=O 16777643 QWQCDFFTGDFOTL-UHFFFAOYSA-N 469.364 5.102 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccc(C)cc2)cc1 16788801 HPEQGDBAYDVCGX-UHFFFAOYSA-N 466.969 6.074 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4ccc(Cl)cc4)nc23)cc1 16846128 PMFKCHKAENHSPV-UHFFFAOYSA-N 455.992 5.355 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc(C)cc4Br)nccn3n2)cc1 17051602 BLHLRDIAYOOEHW-UHFFFAOYSA-N 467.392 5.506 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCOc1ccc(C)c(C)c1 18116492 SHKRHPIAZRGAFB-UHFFFAOYSA-N 476.598 5.614 0 40 JKAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 19622051 ZLTIALHLNUCBFG-UHFFFAOYSA-N 486.550 5.227 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)CC1 19945447 KJCNYLGERUEKFA-UHFFFAOYSA-N 468.041 5.485 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 20241754 KFIKFAKVYRBQNM-UHFFFAOYSA-N 463.581 6.053 0 40 JKAB COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)c1 20797538 XDYJTJRCENDWNV-DEOSSOPVSA-N 474.948 5.635 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2c3ccccc3C[C@@H]2C)cc1 21548660 UOEMWVSJZUEONO-JRPXNJEYSA-N 475.592 5.977 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)cc1 22274149 KSCFJAUMSPZIOL-UHFFFAOYSA-N 458.583 5.797 0 40 JKAB CC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 22535848 KWYTVLZJOJGBDT-ZRDIBKRKSA-N 453.951 5.393 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)NC34CC5CC(CC(C5)C3)C4)o2)cc1Cl 22537250 FRUCKDNELUYYRJ-FNORWQNLSA-N 455.023 5.881 0 40 JKAB CC1=CC(C)(C)N2C(=O)[C@@]3(SCC(=O)N3c3cccc(C(F)(F)F)c3)c3cc(C)cc1c32 22565068 BNJDIOXHCILPAL-QHCPKHFHSA-N 458.505 5.489 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2Cl)c1 22573008 XTGITOWQCMBNMY-UHFFFAOYSA-N 463.990 6.509 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1cccc(C)c1OC 22711762 FUDWDUPDUQFEMD-UHFFFAOYSA-N 475.570 5.564 0 40 JKAB COc1cc(CN(C)[C@@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)ccc1OC(F)F 23508651 WHHAIDMFAZSOII-AWEZNQCLSA-N 471.529 5.455 0 40 JKAB O=C1C2=C(C(c3ccc(Cl)cc3)=NCCN2)[C@@H](c2ccc(Br)cc2)N1c1ccccc1 25173422 SZPVYFHTFGYMLF-XMMPIXPASA-N 492.804 5.537 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@H](c3ccccc3F)c3nccn3C)c3cnn(C(C)C)c3n2)s1 30000326 JZQGYQWWAZKBPA-HSZRJFAPSA-N 488.592 5.441 0 40 JKAB COc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c2c1 32071080 LTLIQOYEINBNDP-SXOMAYOGSA-N 490.003 5.363 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1 32115145 IRFCXZJTUOFTIC-UHFFFAOYSA-N 470.903 6.741 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)N1CCN(C(=O)c2ccco2)CC1 32910960 YPSCRJZAQRAOJW-IBGZPJMESA-N 487.581 5.067 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)c1 33000450 RONCDOIXCACBMZ-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)COc4cccc(C)c4)cc3s2)c1 33000806 JNPSAFFVLHEAAZ-UHFFFAOYSA-N 491.638 5.970 0 40 JKAB COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1CN1CCCC[C@H]1c1cccnc1 33684602 OGINYXKCGXTSFR-XTEPFMGCSA-N 452.602 5.534 0 40 JKAB O=C(NC1CCCCC1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 33939459 IICHWYMQFMUNLQ-XDTRZITMSA-N 482.455 7.632 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 34847257 IUTZPWPFTIJSEN-FJPMNRIDSA-N 452.510 6.228 0 40 JKAB COc1cc([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)ccc1O 35147369 AASHPBRMAGGILL-DEOSSOPVSA-N 490.357 5.612 0 40 JKAB O=C1N/C(=N/c2cccc3ccccc23)S/C1=C/c1ccc(OCc2ccccc2Cl)cc1 35645240 VDBOBNLEYLKCAW-PCLIKHOPSA-N 470.981 6.964 0 40 JKAB Cc1ccc(NC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)c(Cl)c1 38654895 DAZLXPVCSAOGSB-UHFFFAOYSA-N 482.034 5.342 0 40 JKAB CCCCCCOc1ccc([C@@H]2C(C(=O)Nc3ccc(OC)cc3OC)=C(C)Nc3ncnn32)cc1 39427752 KROCSWUGGKLHJK-RUZDIDTESA-N 491.592 5.182 0 40 JKAB CC1=C[C@@]2(Nc3cc(C(C)C)cc(Br)c3O2)c2c(C)nn(-c3ccccc3)c2O1 40545497 OMPPINFXCKQQTI-QHCPKHFHSA-N 452.352 6.020 0 40 JKAB COc1ccc(C[C@H](C)NC(=O)C(=O)c2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1 41107788 CYQWJIWANUYBBQ-SFHVURJKSA-N 494.513 5.647 0 40 JKAB c1ccc(-c2csc3ncnc(N4CCN(Cc5csc(-c6ccsc6)n5)CC4)c23)cc1 57322808 GLKOVWBSGOVCKG-UHFFFAOYSA-N 475.668 5.866 0 40 JKAB COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1OC(C)C 96115149 YZXBTMHCCWNJNH-SFHVURJKSA-N 488.492 5.108 0 40 JKAB biogenic O[C@H](CN1CCN([C@H]2c3ccccc3CSc3ccccc32)CC1)c1ccc(Cl)cc1 96251414 OUUZYWUMQUOBSM-RSXGOPAZSA-N 451.035 5.386 0 40 JKAB CCCOc1ccccc1[C@@H]1C2=C(O)CC(C)(C)CC2=Nc2ccccc2N1C(=O)c1ccccc1 100425604 PWRPJDKFCIXICT-GDLZYMKVSA-N 480.608 7.582 0 40 JKAB CC(C)(C)c1ccc2c(c1)[C@@H]1c3ccc(C(C)(C)C)cc3[C@@H]2[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 100503384 YDPRTFBCZWYQHW-JUDWXZBOSA-N 481.611 6.817 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(O)=C2[C@H]1c1ccco1 102985346 GNXDNUXGJMSOOB-URAOTHONSA-N 484.596 7.419 0 40 JKAB Brc1ccc(C(c2ccccc2)(c2ccccc2)C(c2ccccc2)c2ccccc2)cc1 104339760 WTXLIKIKUNNWMN-UHFFFAOYSA-N 489.456 8.616 0 40 JKAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1CCc2sccc2[C@H]1c1cccs1 105710165 OSVSVJYTMBBQJY-SBUREZEXSA-N 458.674 5.026 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1Cc1ccccc1 214054000 RPVLQLJLBWUSEP-YZSQISJMSA-N 451.547 6.655 0 40 JKAB O=C1S/C(=C/c2ccc(F)c(Br)c2)C(=O)N1Cc1ccccc1Br 214966380 YVGHAHOIJFDLSD-OVCLIPMQSA-N 471.145 5.587 0 40 JKAB CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c2ccccc2O1 222567362 NGMAGHISWLWTLD-OAQYLSRUSA-N 488.675 5.005 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 222749915 IKDLHBZRALYDDW-OAQYLSRUSA-N 451.394 5.013 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 222790070 DCDDCQOQVNKLIG-SANMLTNESA-N 481.011 5.434 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222929538 GYHPYCDSRLIFAB-GOSISDBHSA-N 479.448 5.793 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1C1CCCCC1 223108646 ZOBFUJDTECFPEO-DHIUTWEWSA-N 481.463 5.940 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1C1CCCCC1 223116091 LBADBAVHIWYLTI-XZOQPEGZSA-N 472.441 6.954 0 40 JKAB CCSc1ccccc1NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1 223288612 MINAQTKLCZYVDR-CYVLTUHYSA-N 468.600 5.287 0 40 JKAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 223324329 VMPXDQALDMYRLE-LJAQVGFWSA-N 488.628 5.323 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 223363718 SBIWXIZVUDKWRN-OAQYLSRUSA-N 499.479 6.088 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 223417845 HTBMIKJKEMVYRI-NEKDWFFYSA-N 491.075 6.136 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(CC)cc1 223445820 IESOZQJXQLVSLI-HHHXNRCGSA-N 460.593 5.097 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 223857513 DVWIXARJYYUZCI-JOCHJYFZSA-N 481.489 6.199 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(CSc4ccccc4)cc3)s2)cc1 223970278 YCNVXLOBDHPNTJ-UHFFFAOYSA-N 496.639 5.192 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 223973750 XUQBWELIDRYRCP-INIZCTEOSA-N 497.463 5.842 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)c1 224315361 TXBBYSSPRODHHO-JWQCQUIFSA-N 460.002 6.789 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)c1 224318452 MKIWYSXSJIYKKQ-IZZNHLLZSA-N 474.029 7.097 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1 224396139 VBIJHPMIXDNQOE-FQEVSTJZSA-N 487.880 5.824 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1cccc(Cl)c1 224492537 WMTLIAXWQKHZHH-UHFFFAOYSA-N 468.956 5.419 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccc(C(C)(C)C)cc1 224525376 FETIWCBABHVCFE-UHFFFAOYSA-N 490.619 6.063 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccccc2)cc1COc1ccc(-c2ccccc2)cc1 224552343 HFOFRBHVSJFPRA-UHFFFAOYSA-N 451.566 6.304 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1COc1ccc(-c2ccccc2)cc1 224554642 ONKDHGUAFMCOJX-UHFFFAOYSA-N 471.984 7.545 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 224611966 HRGZWFYJHVMBKM-AREMUKBSSA-N 479.020 5.057 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 224800981 NUGPRMGEHPLARU-DEOSSOPVSA-N 493.475 6.075 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224839513 JIADEXCFPWFEKN-NDEPHWFRSA-N 472.629 5.101 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 224880989 LFYPNNSOMWEBAX-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)cc1Cl 224952744 MXISAEZQGLIDCE-JWQCQUIFSA-N 491.016 5.720 0 40 JKAB COc1ccc(CN(C(=O)COc2cccc3ccccc23)[C@H](C)C(=O)NC2CCCCC2)cc1 224971254 QZCXJEFTTUHFHZ-OAQYLSRUSA-N 474.601 5.093 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224979727 IHGZAMSKDWDMNM-QHCPKHFHSA-N 466.691 5.445 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225050746 YSBIXPNXHNSQPU-SXOMAYOGSA-N 467.642 5.655 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 225160893 DXMHQULEKDBQQB-HSZRJFAPSA-N 461.071 5.854 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1 225358080 LWNAPPFGXDNWCD-IZZNHLLZSA-N 460.647 6.353 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1 225513483 AMEZHDBTTWUPJI-AUSIDOKSSA-N 489.454 5.167 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 225715501 CTTWSICAFIEIDF-GCJKJVERSA-N 479.448 5.711 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 225741295 CHJCHYVYNRLJPC-LJAQVGFWSA-N 494.635 5.631 0 40 JKAB C[C@H](CCC[C@](C)(O)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253609419 UUJFMJBANZOMSO-AMAWZCCCSA-N 464.734 7.640 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)C2)cc1NCc1ccncc1 257206450 BDMGTPLWBLIMDL-QFIPXVFZSA-N 466.585 5.345 0 40 JKAB Cc1ccc(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(OCc2cccc(Cl)c2)c1 257241892 IACCHUKLNJIUPH-UHFFFAOYSA-N 483.895 5.365 0 40 JKAB CC(C)(CC(=O)O)CC(=O)N1CC[C@@H]2O[C@@H]3c4cc(C(C)(C)C)ccc4OC(C)(C)[C@H]3C[C@@H]21 257302845 SERQSHJVHAZKQS-OEEHMVQOSA-N 457.611 5.093 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)cc1 257321587 WCGKYIAXXCHONK-OPXMRZJTSA-N 483.031 6.380 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccc(Cl)cc2)cc1 260922489 GUPDGVMZJYCAFW-LJQANCHMSA-N 483.033 5.210 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1NC(=O)c1ccc(Cl)cc1 408554006 AZYRAWBLGNUZII-UHFFFAOYSA-N 479.385 5.754 0 40 JKAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1 408635762 IPXDTXONRDBNKZ-UHFFFAOYSA-N 499.338 5.108 0 40 JKAB CC[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 408651160 NBTRIQMOTNLAHH-UEXGIBASSA-N 487.383 5.187 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccccc1Cl 408674908 DVCNLMXDBMMQCH-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(C)cc2)cc1 408694569 KKZSOKFMPOBOGC-UHFFFAOYSA-N 477.362 5.656 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)cc2-c2ccc(-c3ccccc3)cc2)c1 408724124 FTNHEKXGMHBATF-UHFFFAOYSA-N 498.413 8.074 0 40 JKAB CCCCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)c2ccccc12 408799019 JPSMJFLDXNECRJ-VLLKANBESA-N 499.700 8.073 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C/c1ccccc1OC(=O)c1sc2cc(Cl)ccc2c1Cl 408838034 BMLHUCVYLPHCFB-LDADJPATSA-N 494.355 6.772 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CSCc2ccccc2)cc1 408922753 SBFDKAXMODMSMK-UHFFFAOYSA-N 476.494 7.090 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1)c1ccc(F)cc1 408980889 GHRCGKXTXPVPFE-CALCHBBNSA-N 454.548 5.090 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCC(=O)Nc2ccc(C)c(C)c2)=N1 408993336 WFJUWIZLIRDFPJ-AREMUKBSSA-N 484.625 5.588 0 40 JKAB CSc1cccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 409005659 JAYOPCTZNUXFCB-UHFFFAOYSA-N 495.453 5.545 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2c(F)cccc2Cl)cc1 409007687 YWTIRFUMBKBVML-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(Sc4ccc(Cl)cc4)s3)C2=O)cc1 409017183 XKOUODPHISKEIE-UNOMPAQXSA-N 484.002 5.393 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 409119236 RZRPZSMXWSIGCZ-UHFFFAOYSA-N 471.022 5.662 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2Cl)cc1 409121593 YSMYETJJQLSGDS-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Cl)c1OCc1cccc(C)c1 409136780 ZLYDCUOXSOXXII-DEDYPNTBSA-N 461.967 5.309 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1 409166162 CWRPADDBKGIDNW-UDWIEESQSA-N 452.919 5.583 0 40 JKAB O=C(NCCSCc1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409180791 VSDXNTRLZUVVEJ-FIEACUGQSA-N 468.666 6.646 0 40 JKAB COc1ccc(C2=N/C(=C\c3ccccc3OC(=O)/C=C/c3ccc(Cl)cc3)C(=O)O2)cc1 409193236 HZPHKQUUOJVZFP-VCQCOGNXSA-N 459.885 5.312 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(c2cccc(Cl)c2)C1=O)Nc1ccc(F)cc1 409202256 QGICLWUREILYBH-CIAFOILYSA-N 482.920 5.738 0 40 JKAB O=C1N/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N1Cc1ccc(Cl)cc1Cl 409246582 IYLVWVFNXUENAR-FSJBWODESA-N 494.353 6.228 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3Cl)ccc2Cl)c1 409408659 KNHOPQWSQKQFRQ-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2Cl)c1C 409408945 FHBHGPQUBCUYBZ-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB O=C(c1ccc(Cl)cc1)n1nc(Nc2ccccc2Cl)cc1Nc1ccccc1Cl 575442860 GUMSNEUEYPTRGQ-UHFFFAOYSA-N 457.748 7.019 0 40 JKAB Cc1ccc(CN(CCC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)c(F)c2)O3)cc1 585267819 RSCRCLWODDCPIG-MUUNZHRXSA-N 495.978 5.841 0 40 JKAB COc1ccc(CC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)cc1C 643567016 PQJAPNQFKOQMID-WUFINQPMSA-N 483.656 5.424 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C/c3cc(C(C)C)c(OC)cc3C)C(=O)O)o2)c1 1526042620 RSALRQIFNGHZDO-SRZZPIQSSA-N 470.547 5.412 0 40 JKAB O=C(O)C[C](Cc1ccc2ccccc2c1)NC(=O)OCC1c2ccccc2-c2ccccc21 1560408693 UCWHDPXWDUQAQI-UHFFFAOYSA-N 450.514 5.928 0 40 JKAB Cc1cc2cc(CN(Cc3cccnc3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1C 878808 ZCKNCIDCQVAZJL-HXUWFJFHSA-N 456.615 5.178 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1C 884565 YWFKAMMTJRBPTH-LJQANCHMSA-N 461.656 5.844 0 40 JKAB CSc1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1013686 JBRYMYQBJZHLFJ-UHFFFAOYSA-N 468.913 6.104 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327693 FZSMIEVDZDENHY-UHFFFAOYSA-N 475.976 5.857 0 40 JKAB Cc1ccccc1[C@H](C(=O)NCc1ccccc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 1331589 IUDUMJVBWCHSLU-HHHXNRCGSA-N 472.585 5.829 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccccc2C)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 1354045 APHNERBQSBYOOJ-HHHXNRCGSA-N 488.609 5.287 0 40 JKAB Cc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c(-c2ccccc2)n1-c1ccccc1 1582305 OGSLJEMRQUYVAH-UHFFFAOYSA-N 463.578 5.722 0 40 JKAB CCCCc1ccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(CCC)cc(=O)n23)cc1 1907048 QOZALPXMHHYIFD-UHFFFAOYSA-N 488.613 5.556 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(Br)cc(Br)c12 2075162 JGIYLIYWCPXYNZ-UHFFFAOYSA-N 499.180 5.561 0 40 JKAB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C 2091914 WVMWXKYKUXNMRV-OAQYLSRUSA-N 465.546 5.209 0 40 JKAB biogenic CCOC(=O)c1ccc(N2C(=O)Cc3cc(OCC)c(OCC)cc3[C@@H]2c2ccc(OC)cc2)cc1 2103355 CRDHEFCJGXPHHY-NDEPHWFRSA-N 489.568 5.348 0 40 JKAB biogenic C[C@@H]1CCCN(C(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccc(Br)cc23)C1 2108052 KLSRSBRJSIAMLA-QGZVFWFLSA-N 465.435 6.834 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C)cc1 2161776 SRIOOBOJRSGEBK-MYYYXRDXSA-N 477.557 6.348 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3nc(-c3ccccc3)n12)CCC4)c1ccc(Cl)cc1 2222306 QUWXBGDVRSICFB-UHFFFAOYSA-N 477.014 6.123 0 40 JKAB CCc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2cccc(C)c2)CCCC3)cc1 2241050 JOKADNAKTPMXKI-UHFFFAOYSA-N 473.620 7.534 0 40 JKAB CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)CSc1ccc(Cl)cc1 2356473 PVTDZQRETUQZCN-SANMLTNESA-N 470.465 7.607 0 40 JKAB Cc1ccc2c3c1C(=O)C(=O)N3C(C)(C)c1sn(-c3ccc(-c4ccccc4)cc3)c(=S)c1-2 2395141 NENZGAMMGVOTRF-UHFFFAOYSA-N 468.603 6.689 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(SC)cc2)cc1 2406130 PFPWCONIAYVUKF-XMMPIXPASA-N 475.541 5.451 0 40 JKAB COc1cccc(Oc2c(C)oc3cc(OCc4ccc(Br)cc4)ccc3c2=O)c1 2426476 CRXBWMFISCDMAP-UHFFFAOYSA-N 467.315 6.244 0 40 JKAB biogenic Cc1cccc(-c2nnc(SCC(=O)Nc3ccccc3F)n2-c2ccc(Cl)cc2)c1 2451345 DWJONBKFVMEVLL-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc2-c2cccc(C)c2)cc1 2454279 GRVJMCQGVJOJEM-UHFFFAOYSA-N 472.614 6.106 0 40 JKAB CCn1cc(CNC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)c(C)n1 2503257 ACKGZGJBVZHGFY-UHFFFAOYSA-N 463.379 5.428 0 40 JKAB COc1ccc([C@@H](Nc2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1OC 2546462 JAGVOGWWXCJCIQ-RUZDIDTESA-N 473.598 6.231 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)OCc1nc2ccccc2s1 2637244 DPPYTKLXTWONKT-HXUWFJFHSA-N 450.947 5.554 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1cc(C)n(C[C@@H]2CCCO2)c1C 2660331 LMVSIJMEVONINS-INIZCTEOSA-N 474.916 5.080 0 40 JKAB Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)nc12 2723918 OXXLREIDFOIUSJ-UHFFFAOYSA-N 473.664 5.468 0 40 JKAB CCc1c(C)sc2ncn3nc(-c4cccc(Cn5nc(C)c(Br)c5C)c4)nc3c12 2731240 SAUYIQYOXAPZFZ-UHFFFAOYSA-N 481.423 5.501 0 40 JKAB CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Br)c1OCC 2748676 IWNZGBNSKJVBBH-LJQANCHMSA-N 489.395 5.324 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccc(C(C)C)cc1)N(C(=O)Nc1ccccc1)CC2 3006745 UJRCZWROTVQLDL-VWLOTQADSA-N 460.574 6.038 0 40 JKAB CC(=O)Nc1cc(C(=O)NCCC2=CCCCC2)ccc1Nc1ccc(OCc2ccccc2)cc1 3025424 ORUKRNNHSZSZBU-UHFFFAOYSA-N 483.612 6.588 0 40 JKAB COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Sc1c(F)c(F)c(F)c(F)c1F 3051083 OUVHUHMLOGAFFV-UHFFFAOYSA-N 499.313 6.931 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N(Cc1nnc2n1CCCCC2)c1ccc(Br)cc1 3172477 PQPMETLVJXQBNG-UHFFFAOYSA-N 474.790 5.659 0 40 JKAB COc1ccc(-c2cc(-c3nnc4n3CCCCC4)c3c(C)nn(-c4ccccc4)c3n2)cc1 3230659 BTIQZLXVVAITLZ-UHFFFAOYSA-N 450.546 5.389 0 40 JKAB Fc1cc(NC(=S)NC2CCC(NC(=S)Nc3ccc(Cl)c(F)c3)CC2)ccc1Cl 3305422 RQMFZCPQCBPLBH-UHFFFAOYSA-N 489.444 5.856 0 40 JKAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(-c2cccc(C(F)(F)F)c2)o1 3377725 GGGXUKJJNGKWOR-UHFFFAOYSA-N 495.478 6.952 0 40 JKAB Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)ccc12 3436686 PGIMSUNHJJNTFQ-UHFFFAOYSA-N 467.477 5.055 0 40 JKAB O=C1/C(=C/c2cc(Br)ccc2OCc2ccccc2)NC(=S)N1C1CCCCC1 3662747 CHIBWJUVYCHGAZ-ZHZULCJRSA-N 471.420 5.418 0 40 JKAB O=C(COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1ccccc1)Nc1cccc2ccccc12 5225244 INBQOIPNXAVPDM-AREMUKBSSA-N 498.604 5.054 0 40 JKAB biogenic CCOc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 6135109 DNZPEJKCIRYEGW-UHFFFAOYSA-N 489.616 6.028 0 40 JKAB CN1c2ccccc2C(C)(C)[C@@]12C=C(c1ccccc1)C=C(c1ccccc1)[C@@H]2C(=O)c1ccccc1 6182361 TZCJSXRXUJNDMK-LDNVYYCDSA-N 481.639 7.833 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(N3c4ccc(C)cc4[C@H]4CN(C)CC[C@H]43)sc2Cl)cc1 6199025 ORCHBKUCQKIDSA-UYAOXDASSA-N 474.051 5.186 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccncc2)n2nc(SCc3ccccc3)nc2N1 8591595 XIELCKWDFFNVPB-QHCPKHFHSA-N 468.586 5.201 0 40 JKAB O=C(NCc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2 8685150 MHEFUFJFSYKURX-UHFFFAOYSA-N 476.621 5.531 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)N(c4cccc(C(C)=O)c4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8788891 JCFSTRHGFVKYLX-HLADLETHSA-N 477.564 5.762 0 40 JKAB biogenic CCc1ccc(-n2nc3ccc(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3n2)cc1 8832149 KDJLPNSOPDYOSH-UHFFFAOYSA-N 454.574 6.048 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(Cl)cc1Cl 8900591 FJEHQYYZBJKCPR-GORDUTHDSA-N 479.983 6.179 0 40 JKAB O=C(Nc1nc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1)c1ccco1 8902691 KJZKCVGOMOZWSO-UHFFFAOYSA-N 453.348 5.089 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3n2)cc1Cl 8984545 YFJKDLXTQFEFLY-UHFFFAOYSA-N 463.324 6.548 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)/C=C/c3ccc(Cl)cc3)o2)cc1 9062271 QWNOZZOLZMLJGJ-OVCLIPMQSA-N 474.904 5.303 0 40 JKAB CCc1cc(-c2n[nH]cc2-c2nc(C)cs2)c(O)cc1OCc1ccc(Cl)cc1Cl 9144953 NKAAQUYVFCFTST-UHFFFAOYSA-N 460.386 6.662 0 40 JKAB CC(C)CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccc(Cl)cc3)ccc21 9169689 XFUPNGWZWPGLTD-UHFFFAOYSA-N 465.015 5.080 0 40 JKAB O=C(Nc1ccnn1Cc1ccccn1)c1cccnc1Sc1cccc(C(F)(F)F)c1 9223046 LDVHPFRUANZCFU-UHFFFAOYSA-N 455.465 5.144 0 40 JKAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@H]2C)n1 9285636 IZSYWIACYUOAPU-XLIONFOSSA-N 487.637 5.203 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 9307692 LPLAHFRQVMAVFL-UHFFFAOYSA-N 478.961 5.090 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@@H]3c2ccc(SC)cc2)cc1 9344646 CFUXGCBJBNJCCV-IZZNHLLZSA-N 468.582 5.530 0 40 JKAB COc1cccc(-c2nc(Oc3ccc(Cl)cc3Br)c3ccccc3n2)c1O 9345462 HKEZQUJVCYTWFS-UHFFFAOYSA-N 457.711 6.219 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@H]1c1ccccc1 9346020 KJNZVGRULGFWDU-RPBOFIJWSA-N 452.583 6.177 0 40 JKAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc2ccccc2cc1OCc1c(C)noc1C 9377963 RNFDWTLYOZXNGK-UHFFFAOYSA-N 493.510 5.403 0 40 JKAB C=Cc1ccc(COc2ccc(-c3ncncc3-c3ccc(Br)cc3)c(O)c2)cc1 9409913 GYIUWSDMXGUJJO-UHFFFAOYSA-N 459.343 6.501 0 40 JKAB biogenic CCCCOc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1 9569466 PHMYBKDBPZHGRO-UHFFFAOYSA-N 482.577 5.398 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1ccncc1 9643494 BOMUMUQDJOSEKV-JOCHJYFZSA-N 476.005 5.403 0 40 JKAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1NC(=O)c1ccco1 9663608 HPTMROVIDYEJCY-ZDUSSCGKSA-N 461.301 5.331 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Nc1ccc(N2CCOCC2)cc1)c1ccccc1 9715094 RCDMCCJQRPHIEF-HSZRJFAPSA-N 489.925 5.987 0 40 JKAB Cc1ccccc1C(=O)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 9847084 UQRKDUPFSDHZQU-UHFFFAOYSA-N 466.372 5.806 0 40 JKAB CCc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2CCc2ccccc2F)cc1 9892390 OODUARXIASYHJZ-VWLOTQADSA-N 473.548 5.105 0 40 JKAB C[C@@H](Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1cccc(Cl)c1 9933733 NKPYNLUPZRHGSR-MRXNPFEDSA-N 459.941 5.451 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 10361140 DSUUJOJSDNVUES-UHFFFAOYSA-N 483.339 5.506 0 40 JKAB COc1ccc(CCN(C(=O)c2ccccc2F)c2nc(-c3ccc(F)cc3)cs2)cc1OC 12469362 HZJDIGYFRBINSX-UHFFFAOYSA-N 480.536 5.995 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4)ccc2N2CCCCC2)cc1 12531842 FTDNBAPYDSAPNP-HBMCJLEFSA-N 497.661 5.251 0 40 JKAB Cc1ccc(C2=Nn3c(Cc4ccc(Br)cc4)nnc3S[C@H]2c2ccc(C)cc2)cc1 12565702 AOSNVSHECKXKND-DEOSSOPVSA-N 489.442 6.348 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cccs1 12592534 YPYPHWBZBYLGIR-UHFFFAOYSA-N 491.425 6.042 0 40 JKAB COc1ccc(-c2csc3nc(C)nc(Sc4nnc(-c5ccoc5C)n4C)c23)cc1OC 12788888 PJZQQDUXCWUNLK-UHFFFAOYSA-N 479.587 5.532 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1ccccc1-c1ccccc1 12871217 QLQJQZBHWRESFM-HHHXNRCGSA-N 496.636 6.042 0 40 JKAB Cc1sc2nc(CN3CCC(C)CC3)nc(N[C@H](C)c3nnc4n3CCCCC4)c2c1C 12926767 PNXZMDBIOYHXDV-QGZVFWFLSA-N 453.660 5.031 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NC1CCCCCCC1 12934656 PPENLUYZNROBKR-UHFFFAOYSA-N 456.011 5.360 0 40 JKAB CCOc1ccccc1N(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13025790 UQOZRULJODXJAJ-DEOSSOPVSA-N 450.510 5.264 0 40 JKAB COc1cccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SCC(=O)N(C(C)C)C(C)C)c1 13037945 JYCLIRCBMNZUNF-MFKUBSTISA-N 493.673 5.941 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 13065067 JDTZUKADIUHMFB-SANMLTNESA-N 484.648 5.466 0 40 JKAB O=C(Oc1ccc(F)cc1C(=O)c1cnn(-c2ccccc2)c1)c1ccc(Cl)c(Cl)c1 13148651 HTAVNKIYRIKPFS-UHFFFAOYSA-N 455.272 5.768 0 40 JKAB COc1ccc2o/c(=N\c3ccccc3)c(C(=O)Nc3nc(-c4cccs4)c(C)s3)cc2c1 13425385 PDWFCTPFSDSBQO-LCUIJRPUSA-N 473.579 6.420 0 40 JKAB Cc1cc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2cc1C 13498908 ZQSXYJMUWCRTTO-HHHXNRCGSA-N 496.615 5.172 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1ccc(F)cc1 13502105 UYGAAGABWZFZAQ-AREMUKBSSA-N 475.564 5.456 0 40 JKAB Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1 13502605 FXUAAZSINGNXLR-UHFFFAOYSA-N 460.603 5.265 0 40 JKAB C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 13672067 ZFEIOJNLAYWHFX-FQEVSTJZSA-N 450.604 5.057 0 40 JKAB O=C(Nc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13679883 DWGQYORQQNCBMN-GOSISDBHSA-N 477.413 5.327 0 40 JKAB CC[C@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716815 MMBZFMILMFAZQB-XMMPIXPASA-N 477.630 5.615 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccccc3Cl)cc2)cc1 14153651 CJYJGNHZVIFIDS-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB CCOc1ccccc1NC(=O)/C=C/c1cc(Br)cc(Br)c1OC 14272865 FHWPPTABZXWVCL-CMDGGOBGSA-N 455.146 5.271 0 40 JKAB CCC(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)CC1 14273508 VKIGOFWYWWXRSH-WYMLVPIESA-N 463.965 5.311 0 40 JKAB COc1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c(OC)cc1Cl 15475068 WJSWHWCPEJKBBL-UHFFFAOYSA-N 474.966 5.027 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 15783563 JBZLCDWYAXBKQP-VXKWHMMOSA-N 462.619 5.575 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 16035784 NJDLUIAOOMCSMQ-IAGOWNOFSA-N 486.615 5.246 0 40 JKAB O=C(Cn1nc(CSc2ccccc2)n(-c2ccccc2)c1=S)c1ccc(Br)cc1 16769474 GPWSPFMXVFDBPD-UHFFFAOYSA-N 496.455 6.341 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc4ccccc4c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 16789103 CYEMUGUNJOGTKN-UHFFFAOYSA-N 491.660 7.668 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2-c2ccccc2)cc1 16789334 FAMNCQYNZIMZIF-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)NCc2ccc(Cl)cc2)nn1 16992316 YJNNDSKGIUFCCM-UHFFFAOYSA-N 473.048 5.699 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2Br)c1 17208232 DZZKVNTYTTVCMU-UHFFFAOYSA-N 483.391 5.554 0 40 JKAB Clc1ccc([C@@H](c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 20027322 UOTXYUQUXXEGBS-AREMUKBSSA-N 481.003 5.381 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)Cc3ccccc3Cl)c2)cc1 20048162 QUBAZWDDBPSGRZ-UHFFFAOYSA-N 456.995 5.832 0 40 JKAB O=C(Nc1ccc(I)cc1)c1cc(-c2ccccc2)nc2ccccc12 20530312 PHAPPKOMAYLMII-UHFFFAOYSA-N 450.279 5.759 0 40 JKAB Cc1ccc(-c2csc3ncc(C(=O)Nc4ccc(Oc5ccccc5)cc4)c(=O)n23)cc1 20768149 YEGJRYOVVPSCKP-UHFFFAOYSA-N 453.523 5.776 0 40 JKAB COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccccc4)nn3[C@@H]2c2ccc(C)cc2)cc1 20984629 RCGADWKOYSYBAG-RUZDIDTESA-N 497.624 5.815 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C1CCCCC1 22256661 BNOXDEBREUMZGR-UHFFFAOYSA-N 496.416 5.576 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2cc(C)ccc2C)cc1 22275471 XHOQRRSEYHBDIC-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431994 TYSYRBSSKAWWCV-QHCPKHFHSA-N 487.021 5.120 0 40 JKAB COc1ccccc1-c1nn(-c2cccc(F)c2)c(-c2ccccc2OC)c1Br 22535025 FKGODIOOSGGCGC-UHFFFAOYSA-N 453.311 6.125 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1C 22537640 STTFUJUCAOHUBL-XZOQPEGZSA-N 478.658 5.461 0 40 JKAB COc1ccc(OC)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 22563617 JSNYZIJCQLZKPX-DHZHZOJOSA-N 456.951 5.452 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1cc(F)ccc1F 23525812 UTFNSXZRJPCQKX-UHFFFAOYSA-N 470.932 5.521 0 40 JKAB COc1cc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)ccc1OCc1c(C)noc1C 24579330 XIBSCQORFPJROL-UFSNDUKISA-N 489.597 5.866 0 40 JKAB CCOCCCn1c(SCc2cc(-c3ccccc3OC)no2)nc2cc(Cl)ccc2c1=O 26264672 LAQQAQCZCZGYNF-UHFFFAOYSA-N 485.993 5.432 0 40 JKAB COc1cc2c(cc1OC)C(=O)[C@@H](Sc1nnc(-c3cccc(F)c3)n1C1CCCCC1)C2 32094992 LTYPREDBQXPJOC-QFIPXVFZSA-N 467.566 5.506 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1 32116754 QHLLYTMPYCXMMF-UHFFFAOYSA-N 459.571 6.027 0 40 JKAB Cc1ccc(-c2noc(-c3c(NC(=O)c4ccc(OC(C)C)cc4)sc4c3CCCC4)n2)cc1 32624577 SQSBWSUUCTVANK-UHFFFAOYSA-N 473.598 6.692 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccs3)cc2s1)Nc1ccc(Cl)cc1 33000659 XVIIRJTUTLZIQT-UHFFFAOYSA-N 460.005 5.994 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114459 ZFNZJTMMESCUMA-UHFFFAOYSA-N 460.603 5.160 0 40 JKAB Clc1ccc(-c2noc(-c3cc(N4CCN(c5ccccc5)CC4)nc4ccccc34)n2)cc1 33140372 CMNDNHMIFKWFKT-UHFFFAOYSA-N 467.960 5.932 0 40 JKAB O=C1N=C(O)[C@]2(Cc3cccc(F)c3N3CC[C@H](c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 33429067 AFTPUTHFBRVMRI-DUAIZULJSA-N 469.516 5.244 0 40 JKAB COc1cc(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)cc(OC)c1OC 34798312 GPPODQAKCNTBQC-OWHGUNHFSA-N 482.580 6.149 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C(=O)O)CC[C@@]2(C(=O)O)CC[C@H]1C 38661069 OJUYFGQEMPENCE-DPKHZRJYSA-N 486.693 6.154 0 40 JKAB biogenic,in-vitro C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(C/C=C/c2ccccc2)CC1 40001144 OVOQBZSBYVAXCR-ZGRWHYIRSA-N 451.920 5.017 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1cccc(OCc2ccccc2)c1 57328198 QZTHOHSMJACASL-UHFFFAOYSA-N 494.576 5.273 0 40 JKAB CCCCN1C(=O)CC[C@H](C(=O)NCCc2coc(-c3ccc(C)cc3)n2)[C@H]1c1ccccc1OC 62592045 LKULKLABFHRENZ-RPLLCQBOSA-N 489.616 5.097 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1sc2ncccc2c1N 64370094 GFTSHDCRCFCKJB-UHFFFAOYSA-N 479.418 5.195 0 40 JKAB Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)c4ccccc4Br)c(C)c3s2)n1 72228598 KXIKEBILFOZYMS-UHFFFAOYSA-N 455.381 5.730 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C 95869695 MMDZLOYYVBYGCO-VRHOIBIHSA-N 456.677 8.401 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2cccc(OCc3cccnc3)c2)S1 96118158 RLKLKLNZHNLLGT-KNQAVFIVSA-N 464.591 5.167 0 40 JKAB CC(C)(C)c1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1O 96308771 UWKXHUJAUIQIGY-DEOSSOPVSA-N 459.542 5.224 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CC2)NC1CCCC1 96398673 UPMKLFLHIGKJID-SDXDJHTJSA-N 460.961 5.591 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccncc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C1 96835715 PHVDXAHYJLHOKK-QGBQPWMGSA-N 476.407 7.071 0 40 JKAB CCc1ccc(C(=O)[C@@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)c2ccco2)cc1 100150338 BRKKJMCFAKFDAE-ZPZUNKDASA-N 479.326 5.379 0 40 JKAB COc1ccc(C(=O)N2C(=S)N(c3cccc(C)c3)[C@@]3(C)C[C@H]2c2cccc(OC)c2O3)cc1 101354420 SPJJLINDDIVZKO-WXVAWEFUSA-N 474.582 5.500 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cn(C)c5ccccc45)[C@H]3C2=O)cc1 102730735 DEHFZJUHONNBRJ-KWXIBIRDSA-N 481.552 5.018 0 40 JKAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2ccc(Br)cc2Br)CC1=O 103718999 FPXUJXQVCOIPMV-LLVKDONJSA-N 486.591 5.165 0 40 JKAB CCOc1ccc(NC2=C[C@H](c3ccc(C(C)C)cc3)N(c3ccc(OCC)cc3)C2=O)cc1 103753847 WGXGBYDQLJGYCR-MUUNZHRXSA-N 456.586 6.691 0 40 JKAB CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl 107849666 LHNLAZDCKBLBJM-FQEVSTJZSA-N 492.089 5.010 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1Cl 108007980 DKTICICYJBORBK-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccccc1F 108141552 VBINPMWYQNRPHR-UHFFFAOYSA-N 452.894 5.379 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4F)c(OC)c3)C2=O)o1 109024718 JNMYOZDUNRSOQS-WSDLNYQXSA-N 497.500 5.029 0 40 JKAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](SC(=N)N)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118922879 HKESCCITJNJFMQ-UXISXXJSSA-N 464.716 5.201 0 40 JKAB CCc1cc(Br)ccc1NC(=O)COC(=O)C(c1ccccc1)c1ccccc1 138967761 LCALGYMDPHBQJU-UHFFFAOYSA-N 452.348 5.325 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 223273516 RSPHBIASCVIAGA-SANMLTNESA-N 495.088 5.907 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223316326 GXNPVYPCDWTAIK-HSZRJFAPSA-N 475.098 5.912 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223329143 WEOQKBUGGSWHOV-CQSZACIVSA-N 490.258 6.176 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C)cc1 223346553 YAUUPODOVIVVDC-ABYGYWHVSA-N 470.657 5.791 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223511838 RFSKOQNVMGCGDH-KRWDZBQOSA-N 497.488 5.569 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)c2ccccc2C)cc1 223542520 OGYAGEDWHFVYDH-UHFFFAOYSA-N 485.609 5.123 0 40 JKAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223669020 JPHYZONRSRWAKE-SFTDATJTSA-N 476.385 5.184 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)NCc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 223866779 BRLVDTIJGSSWIG-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 223891070 RLQVJXWPZVSPKI-JOCHJYFZSA-N 499.479 6.089 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1 223989041 JDOWKUTXXOQLDT-LOSJGSFVSA-N 454.555 5.477 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1c1ccccc1 224182392 QKWKIMXXWIDWKT-GOTSBHOMSA-N 466.393 6.826 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1 224244206 GGPVMMOUQHRHES-RUZDIDTESA-N 452.664 5.652 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1C 224278335 BYEGUTVEYCDRAN-LOSJGSFVSA-N 468.582 5.364 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224476814 PLOYCZYCZLDWBA-LOSJGSFVSA-N 476.001 6.571 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224548062 BTSLVCKTFOAKJX-VWLOTQADSA-N 485.628 5.160 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2OC)cc1 224577722 UPNYVHTUWWSHDK-UIOOFZCWSA-N 470.598 5.457 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1cc(C)cc(C)c1C 224611618 MKVPLKKHGXLFKW-UHFFFAOYSA-N 481.592 7.634 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224619570 FCEIZCUQYAXAEK-BJKOFHAPSA-N 471.538 5.231 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1c1ccc(Oc2ccccc2)cc1 224644430 APEXRDSSLMISKI-URLMMPGGSA-N 494.664 7.358 0 40 JKAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccc(C)cc2)cc1 224699838 UPXCLQZJDNOXRC-SVBPBHIXSA-N 484.625 5.807 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224809582 RABGNTIBQRKRJJ-MUUNZHRXSA-N 456.630 5.401 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)c(OC)c1 224813419 ASXHQMYLBJPNEQ-DQEYMECFSA-N 462.619 5.583 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(OCC)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1 224827978 ONHGSMMESFCJGU-UHFFFAOYSA-N 494.657 5.809 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224862625 ONYVTFJOGIZGLB-LJAQVGFWSA-N 484.640 5.245 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C2CCCCC2)c1 224885126 VZXOWPTWGIHRQN-DHIUTWEWSA-N 453.011 5.924 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 224974780 CWXIXWQVTCOALO-GOSISDBHSA-N 471.428 6.023 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 225036905 OAJLXRKNVQTLCW-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)cc1C 225164867 FTPOIXWYAMQRRT-WUFINQPMSA-N 495.652 6.015 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 225226957 XFWWXJCZEXVRRG-FQEVSTJZSA-N 485.466 5.475 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1 225350075 YUDKXSRGGUPXDK-UIOOFZCWSA-N 454.599 5.837 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225488564 KKQNJKHXCFTOGJ-VGOFRKELSA-N 481.489 5.949 0 40 JKAB CC[C@H](NC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccc(OC)c(OC)c1 225719170 UONSDOBLNFNERG-QFIPXVFZSA-N 452.645 6.434 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2O1 225799567 CLMAOJFRIJMDAK-QHCPKHFHSA-N 470.635 5.064 0 40 JKAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc(OC)c(C)c1 225865876 OWDNPRSLJFPSSH-QFIPXVFZSA-N 472.994 5.339 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)Cc3ccccc3C2)c2ccccc12 225934396 DACCNSZMTUTYIP-UHFFFAOYSA-N 470.012 7.203 0 40 JKAB C[C@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCC[C@@H](C)C2)n1)c1ccccc1 225961291 SGEYHMYKRBLJHL-UXHICEINSA-N 452.672 5.141 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)Cc2ccccc2Cl)cc1 226030691 WBYISSOFASUNGP-UHFFFAOYSA-N 493.028 5.309 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N(C)c2ccc(F)cc2)Cc2ccc(Cl)cc2)c(C)c1 226044017 JIHMJANOOXMQKX-UHFFFAOYSA-N 489.012 5.258 0 40 JKAB Cc1cc(N)c(NC(=O)c2ccc(-c3ccc(Br)cc3Br)o2)cc1Cl 226348682 QXLDQZAMXIDHKT-UHFFFAOYSA-N 484.575 6.268 0 40 JKAB O=C(O)c1cccc([C@@H]2Nc3ccc(OCCNc4ccccn4)cc3[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c1 247423492 RWPIEFXATPULIT-VUSSSTIOSA-N 455.558 5.567 0 40 JKAB Cc1cc(C)n(-c2cccc(C(=O)N3CCC[C@@H](c4nccnc4Oc4cccc(F)c4)C3)c2)n1 257209200 BPJAKPGSBOFWQL-OAQYLSRUSA-N 471.536 5.230 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CC2)CO[C@H](Cc2cccc(F)c2)C3)cc1NCc1ccccn1 257211593 BZMBWHMLQOPHPZ-AREMUKBSSA-N 473.592 5.395 0 40 JKAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCn3ccc(C)n3)cc2)CC1 257256427 KLLFUYNPFSMRTD-MUUNZHRXSA-N 463.622 5.029 0 40 JKAB Cc1ncsc1-c1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccccc3Cl)o2)ccn1 257284675 PDTWRCCSQNJQLA-NRFANRHFSA-N 464.978 5.723 0 40 JKAB COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(CCc3ccccc3)n2)c(OCC(=O)O)c1 257285218 PGDWMJXCJDGCCB-UHFFFAOYSA-N 462.933 5.585 0 40 JKAB Cc1ccc(Oc2cccc([C@@H]3CCCN(C(=O)c4ccccc4Cn4ccnc4C)C3)n2)cc1 257302318 SCMBZWFVRRGXFY-XMMPIXPASA-N 466.585 5.755 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2Cl)c(C)c1 408544695 IPVDNFDIBAGRBU-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2cccc(Cl)c2Cl)cc1 408546304 DQEBAWCRDRGUCV-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408555052 GWUQOEBFBXPSJI-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1NC(=O)c1ccc(Cl)cc1Cl 408558461 JCGOPWITMXDDNO-UHFFFAOYSA-N 497.425 5.777 0 40 JKAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1 408559873 WXYPZSQZWHADRY-UHFFFAOYSA-N 497.425 5.534 0 40 JKAB CCc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3cc(C)cc(C)c3)cc3cc(Cl)ccc32)cc1 408577675 IYKAZQCEHYQSFW-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB Cc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1S(=O)(=O)Nc1cccc(C)c1C 408581028 SRUARBGJGMQXCX-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C)c1)c1ccc(Cl)c(Cl)c1 408590722 KQGADDBMBCIRAU-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(Br)cc1C 408596748 UCLFOKNTCRADMC-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB CC(C)Oc1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 408615845 SYYGUTSIBFNFAH-UHFFFAOYSA-N 466.603 5.431 0 40 JKAB CCn1c(S/C(=C\c2cn(CC)c3ccccc23)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408632306 IOYDAUPAXZBRSS-XKZIYDEJSA-N 478.574 5.175 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)cc1C 408641797 MZWXPEOOIFSCDP-OAQYLSRUSA-N 456.586 6.385 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408685072 OMSJCKLZDXDRRU-HDICACEKSA-N 463.748 5.155 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2cccc(Cl)c2)c1C 408695697 SESOKMMHBXETJN-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(Br)cc2)c1 408698061 NELKQYNUDLTROE-UHFFFAOYSA-N 476.330 5.045 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)s1)c1ccc(Br)cc1 408828621 NIGGTTDUWLDQDR-UHFFFAOYSA-N 469.791 7.145 0 40 JKAB Cc1ccc(-c2nc(Nc3ccc(I)cc3)sc2CC(=O)O)cc1C 408888130 XDAGBCGPYRJUFV-UHFFFAOYSA-N 464.328 5.402 0 40 JKAB CCc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 409009829 IMVPXDCCFHKQBF-UHFFFAOYSA-N 491.440 5.428 0 40 JKAB Cc1cccc(NCc2cc(Br)cc(Br)c2OCc2ccc(F)cc2)c1 409110196 UDHKCJJCVCWJED-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3cccc(OC)c3)n(-c3ccc(C)cc3)c(=O)c2c1C 409112153 BPYRFEBPZHGMRL-UHFFFAOYSA-N 479.627 5.366 0 40 JKAB Cc1c(Cl)cccc1NCc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 409115120 IMDPFHDIHFNHDA-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)c2ccccc21 409120454 ZOVLMZNEXJMASK-MOSHPQCFSA-N 468.380 6.878 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4nc(Cl)ncc4F)c3)C2=O)c1 409151919 IBNIYILAEMKXCJ-VCHYOVAHSA-N 498.923 5.045 0 40 JKAB CC(C)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 409157114 OZTOWOUBPNADBR-WOJGMQOQSA-N 459.365 5.248 0 40 JKAB CCOc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(C)cc3)s2)cc1 409197054 UYBUKHMFFMFPBI-UHFFFAOYSA-N 470.594 6.786 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)N1CCc1ccccc1 409203390 XRIJCVVFLFHNJS-OEAKJJBVSA-N 484.404 6.851 0 40 JKAB Fc1cccc(COc2ccc(Br)cc2CNc2ccc(Cl)c(Cl)c2)c1 409206731 WQNWXZFXXOPSRE-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=S)Oc2ccc(C(=O)Nc3ccc4nccnc4c3)cc2)C1 409336149 SMJKLKGKYCSMIE-AFMDSPMNSA-N 460.603 5.446 0 40 JKAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1 409348235 RSDNBPQVDDRGJX-LPYMAVHISA-N 480.973 6.398 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1ccc(C(F)(F)F)cc1 409392161 PQNXOOPRXZXBPN-UHFFFAOYSA-N 484.883 5.177 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)c1 409410862 RHKXJSOZXODCBT-RUZDIDTESA-N 466.628 5.025 0 40 JKAB COCCn1ccc2c(OCC(=O)N3CCC[C@@H]3c3ccc(OC)c4ccccc34)cccc21 524732475 HQMKZZHDPZRDJP-RUZDIDTESA-N 458.558 5.192 0 40 JKAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nnc(SCc4ccc(F)cc4)n3c2c1 575615964 MBNDOPHDLPKSFB-QGZVFWFLSA-N 495.624 5.050 0 40 JKAB CCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(C(C)(C)C)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585265132 WBSSFHCYVGSSJL-OPBMBUAESA-N 468.590 5.780 0 40 JKAB CC(C)c1ccc(N[C@H]2CC[C@@H](C(=O)N(CC(=O)O)Cc3c(F)cccc3Cl)CC[C@@H]2O)cc1 2037872570 GINCZGPMVWMAOL-DKLXNKCPSA-N 491.003 5.048 0 40 JKAB Cc1cc(OCC(=O)O)c(-c2cc(-c3cccc(F)c3)n(CCc3ccccc3)n2)cc1Cl 2037873251 NOPKNHQFDMWHPR-UHFFFAOYSA-N 464.924 6.024 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5C)o4)cc3n2)cc1 677896 ZBWGKSZNYHWQFO-UHFFFAOYSA-N 472.932 6.212 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4cc(OCC)c(OCC)c(OCC)c4)cc3n2)cc1 847203 VWNCWOMWWAVMEH-UHFFFAOYSA-N 490.560 5.268 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)Nc2ccccc2)cc1 884183 RNLLVNQMRDMWAQ-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)Nc2ccc(OC)cc2)cc1 884221 AHKZTXBQKNQXHO-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2ncnc3c(-c4ccc(F)cc4)nsc23)c1 896229 ZVIGDHIRVCHEDN-UHFFFAOYSA-N 484.578 5.421 0 40 JKAB COc1ccc(Cl)cc1C(=O)CSc1nnc(COc2ccccc2)n1Cc1ccccc1 916243 GIHPNEZBLHMVEK-UHFFFAOYSA-N 479.989 5.542 0 40 JKAB CC[C@H]1CCCCN1C(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 920038 IIPMCYCUEDAMHG-HNNXBMFYSA-N 467.513 5.164 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4C[C@]5(C)C[C@H]4CC(C)(C)C5)cc3n2)c1 1062289 BFFVWENIELHMMY-VOIUYBSRSA-N 472.511 5.465 0 40 JKAB Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 1099426 KODRLETUNUDEJY-UHFFFAOYSA-N 481.426 5.833 0 40 JKAB COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2cccc(F)c2)cc1 1331703 NJDLVNQWJLAKMG-HHHXNRCGSA-N 488.584 5.529 0 40 JKAB Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1NC(=O)CSc1nnc(-c2cccs2)n1C 1338929 PSZODFPMVHQSMU-UHFFFAOYSA-N 498.033 5.489 0 40 JKAB CCOc1ccccc1-c1csc(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)n1 1791181 YGMRIMNWUQZUDO-JQIJEIRASA-N 486.593 6.448 0 40 JKAB Cc1ccccc1-n1c(SCCc2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 1900089 ACQLZXKURWJPTJ-OAQYLSRUSA-N 488.722 7.241 0 40 JKAB CCCCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1903176 GHFVWUCVNIFHQP-GOSISDBHSA-N 468.648 5.144 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2c1CC[C@@H](C(C)(C)C)C2 1944600 OUJHJBWEVRRHON-CQSZACIVSA-N 450.000 5.665 0 40 JKAB CCCCOC(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 2062956 AAVDOZOPAXUWFH-UHFFFAOYSA-N 461.128 6.058 0 40 JKAB COc1ccc(CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(C(C)C)cc4)N3C2=O)cc1 2096458 MUVJUJSWKCPHIW-IXCJQBJRSA-N 479.580 5.778 0 40 JKAB biogenic Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)c1 2232501 VGHMTIQFEJIZJA-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1OC 2251692 OJPCBUHGLUNVTM-FTJBHMTQSA-N 486.959 5.470 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2cccc3ccccc23)cc1 2326759 MKTIWQJVEYUXDU-UHFFFAOYSA-N 470.623 6.112 0 40 JKAB CCCCn1c(SCC(=O)c2cccs2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2383872 YTHMUPPMBHHTFS-UHFFFAOYSA-N 464.656 6.115 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Br)c1)N(CCCOC(C)C)C3=O 2401905 GMDZXPBIZFYULC-OAQYLSRUSA-N 470.363 5.224 0 40 JKAB CC(C)Oc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1 2412279 IJLWTAHQTWGFSK-IBGZPJMESA-N 452.919 5.440 0 40 JKAB Cc1sc2nc(CSc3nnc(-c4cccnc4)n3[C@H]3CCCC[C@@H]3C)[nH]c(=O)c2c1C 2645827 QAQUTFYCXGTIRF-GUYCJALGSA-N 466.636 5.298 0 40 JKAB Cc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)C[C@@H]2C)cc1 2715115 FOIDGXXMZGZMDV-QFIPXVFZSA-N 494.042 6.764 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ncc(Cl)cc1Cl 3268856 LTKNFFUKASULLE-UHFFFAOYSA-N 491.787 5.472 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3OC(F)F)nc3ccccc3c2=O)cc1 3283952 QZLTZUILMSDRER-UHFFFAOYSA-N 467.497 5.026 0 40 JKAB CCOc1ccc(-n2c(SCc3c(C)noc3C)nnc2-c2ccc(Br)cc2)cc1 3299860 GQGZFKQUQMWHEY-UHFFFAOYSA-N 485.407 5.993 0 40 JKAB O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)Nc1ccccc1Br 3363772 HDPQPMNRQRERSE-UHFFFAOYSA-N 472.842 5.810 0 40 JKAB CC(=O)Nc1ccc(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)cc1 3436954 XWMGBNVBZVKSJT-QHCPKHFHSA-N 470.388 6.308 0 40 JKAB CCCCCCC(=O)Oc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 3666359 ZPMZGBKZUKDYAP-HCXPYDJZSA-N 479.576 5.959 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2-c2cccc(Cl)c2)c(C)c1 6195307 KEFQELCFLZNWHL-UHFFFAOYSA-N 455.027 6.316 0 40 JKAB COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2cccc(Cl)c2)CCCCC3)cc1 8445642 UBQABKXIGGRIBG-UHFFFAOYSA-N 469.006 6.113 0 40 JKAB aggregator Cc1cc(OC(=O)c2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(-c2ccccc2)cc1 8453363 KTESLHNZDJYNCL-UHFFFAOYSA-N 484.551 7.767 0 40 JKAB Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)C1 8624104 OAGDPNGQFQRHGX-FYYLOGMGSA-N 477.649 5.740 0 40 JKAB biogenic,in-vitro COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3Cc3c(F)cccc3Cl)CC2=O)c1 8758511 GTZKLESYCXIZTJ-INIZCTEOSA-N 479.939 5.415 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3nc4ccc(C)cc4s3)cs2)cc1 8853007 DKKAPIVLWWVTRK-UHFFFAOYSA-N 468.629 5.282 0 40 JKAB Cc1cc(-c2ccccc2)nc(SC2CCCCC2)c1S(=O)(=O)c1ccc(Cl)cc1 8855498 ACSZTCHLSBFZIQ-UHFFFAOYSA-N 458.048 6.968 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc([C@@H](C)CC)cc2)CC1=O 8871318 ZRFOZOGPUBOCEK-LADGPHEKSA-N 497.639 6.548 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2cccc(C)c2)CC1=O 8871378 SQWCZBRRXMSESX-NRFANRHFSA-N 455.558 5.343 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 8880530 YNRYIEJIYSFQBQ-CMDGGOBGSA-N 482.886 5.021 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCCCC2)cc1 8901107 ZAMNUSVZQOAXKC-BJMVGYQFSA-N 494.227 5.862 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 8926525 SZHQOOKTDHRXOW-UHFFFAOYSA-N 476.476 5.295 0 40 JKAB Cc1ccccc1-n1nnnc1C1(N(N=O)c2cccc(C(F)(F)F)c2)CCC(C(C)(C)C)CC1 8934216 AMBOTSZAMFWIAV-UHFFFAOYSA-N 486.542 6.609 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9042129 LGECEKOIEJPHEE-AHWVRZQESA-N 477.402 6.870 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)cc2)cc1 9063330 ZHRJRBFHPVJDEF-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)c2ccccc2N[C@@H]1c1ccccc1OCC(=O)N1CCCC1 9207147 XNZNJHVIJBHOOB-HRFSGMKKSA-N 455.558 5.016 0 40 JKAB O=C(Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3)Nc1cccc2ccccc12 9234002 APDZXDSWDKSGLZ-UHFFFAOYSA-N 465.578 5.796 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)cc2)cc1 9237045 RBGRUSJANUZOJW-DHIUTWEWSA-N 471.586 5.050 0 40 JKAB Cc1cc(C)c(C(=O)Nc2cccc(Cl)c2)c(SCC(=O)N[C@@H](C)c2ccccc2)n1 9250230 FHNQJCOFHSCRGX-KRWDZBQOSA-N 453.995 5.574 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c1 9309302 GXCIYBFVNMRUDZ-UHFFFAOYSA-N 470.642 6.579 0 40 JKAB O=C(Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1)c1ccc(-c2ccccc2)cc1 9366695 QQKRJDJNFQPQLJ-UHFFFAOYSA-N 471.529 6.769 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(SCc2cccnc2)cc1 9378613 LMBOOACMMZJBGJ-UHFFFAOYSA-N 479.421 5.336 0 40 JKAB O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccccc1-c1nc2ccccc2s1 9396631 YIJIJCMLSDZGLB-UHFFFAOYSA-N 492.354 5.091 0 40 JKAB O=C(c1ccccc1)[C@H]1C(c2ccccc2OCc2ccccc2)=NO[C@]12C(=O)Nc1ccccc12 9410173 QIFGPFQHAXVCHI-VIZCGCQYSA-N 474.516 5.347 0 40 JKAB O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)s1)c1ccccc1I 9446042 UCBVIXBGGCIRAT-UHFFFAOYSA-N 476.126 5.369 0 40 JKAB Cc1cccc2nc(C(=O)N(C[C@@H]3CCCO3)c3nc(-c4ccc(Br)cc4)cs3)cn12 9467753 BBBSIIOSQKZVQW-SFHVURJKSA-N 497.418 5.355 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@@H]1C 9492344 IWNRPCGSBICIFB-KXBFYZLASA-N 472.014 5.484 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)c1c(ncn3nc(Cc4ccccc4)nc13)O2 9583791 HPSNPUVFJPJBMQ-RUZDIDTESA-N 470.536 5.495 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3C)nc3sc4c(c3c2=O)CCCC4)c1 9664954 AQCKPKBOXKXOSH-UHFFFAOYSA-N 491.638 5.374 0 40 JKAB O=C(Nc1ccccc1)C1CCN(C(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)CC1 9669590 NJFCDODZFREYOU-UHFFFAOYSA-N 469.560 5.784 0 40 JKAB CC(C)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1 9832440 MZRDWHNHIVNMEG-UHFFFAOYSA-N 491.638 5.419 0 40 JKAB CC(C)(C)OC(=O)N1[C@@H](C(=O)NCc2ccc(F)cc2)CS[C@H]1c1ccc(Cl)cc1 9851178 DOWFWXKKBKPDMT-QUCCMNQESA-N 450.963 5.147 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(Cl)cc2)c2ccccc23)cc1 9969491 WXJBZRURQQQVGJ-UHFFFAOYSA-N 477.977 5.631 0 40 JKAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1 10370263 SIEWZQWJEFUPOZ-UHFFFAOYSA-N 468.644 5.540 0 40 JKAB Cc1cc(-c2cc(C(=O)N3CCCN(C)c4nc5ccccc5nc43)c3cnn(C(C)C)c3n2)c(C)o1 10934784 BTIHXIUDUXEYIG-UHFFFAOYSA-N 495.587 5.319 0 40 JKAB Cc1cc(C)cc(OCCn2c([C@@H]3CC(=O)N(c4c(C)cccc4C)C3)nc3ccccc32)c1 12062158 HZHLJCVBYRLOBS-HSZRJFAPSA-N 453.586 5.869 0 40 JKAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(-c3ccccc3)cc2)NC(=O)N1 12620712 MZIZPSNICQWZRH-QFIPXVFZSA-N 451.448 5.639 0 40 JKAB CC(C)n1cc(C(=O)N(C2CCCCC2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cn1 12645005 LJMMKOXJHQBDMB-RUZDIDTESA-N 450.627 5.429 0 40 JKAB CCOCCCn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(SC(F)F)cc1 12648810 LNTMXOOMBDHYDH-RWEWTDSWSA-N 491.585 5.521 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCc3cc(-c4csc(C)n4)ccc32)c1 12763695 MHYYGXILCDKBHI-UHFFFAOYSA-N 490.050 5.005 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](Cc3ccccc3)N1C(SCc1cccc(Cl)c1)=N2 12951574 RFFJLQMETKYQEK-NRFANRHFSA-N 492.000 5.492 0 40 JKAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2cccc3ccccc23)ccc1Cl 13070931 IWGZMUYWIMCCQR-UHFFFAOYSA-N 485.392 6.224 0 40 JKAB Cc1cccc(Nc2nnc(S[C@@H](C)c3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)s2)c1 13139532 WAXCIOIHTNHCDV-STQMWFEESA-N 469.661 5.866 0 40 JKAB CCC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499613 KQEIPBNGXCVCMN-MUUNZHRXSA-N 498.675 5.660 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1Cl)N(Cc1cccs1)C(=O)c1ccccn1 13502080 KBALRBLESYWWJT-QHCPKHFHSA-N 468.022 5.629 0 40 JKAB COc1ccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2ccc(C)cc2C)cc1OC 13687150 PFTCSXZOVKYZSK-UHFFFAOYSA-N 456.542 5.318 0 40 JKAB CC(C)[C@@H](NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc2c(c1)OCCCO2 14129217 RGAQARKYDYRPQD-XMMPIXPASA-N 496.608 5.186 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)oc2c1 14270617 FTNFSWUJJXHYRH-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)C(C)C)CC1 14291105 JKAZGXYUFVDPRD-UHFFFAOYSA-N 465.981 5.059 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3nc(-c4ccccn4)cs3)c3cnn(C(C)C)c3n2)c(C)s1 14729033 LMISXAZDMQIWGE-UHFFFAOYSA-N 474.615 6.128 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O 15008986 XRCPBQBCBFVANX-HZHRSRAPSA-N 460.555 5.612 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)cc(I)c1O 15947491 LHZPLGBKGLLTJM-VVVCHXIZSA-N 484.359 5.011 0 40 JKAB CC(C)(C)c1cc(CCc2nnc(SCC(=O)c3ccc(F)cc3)o2)cc(C(C)(C)C)c1O 16323013 RAZCQYYAGYVMCJ-UHFFFAOYSA-N 470.610 6.270 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)c2)cc1 16323156 FOCJVXJUTKPCAE-UHFFFAOYSA-N 472.972 7.402 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2Cl)CC1 16681525 ZEFXQMONKDJQLO-UHFFFAOYSA-N 468.837 6.256 0 40 JKAB CCN1c2ccccc2Sc2cc(/C=C/[C@]34NC(=O)CN3c3ccccc3C4(C)C)ccc21 16681650 IXMRGWIHLPNKKY-MJAMSPNLSA-N 453.611 5.946 0 40 JKAB CCOc1ccc(-n2c(CN[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)nc3ccccc3c2=O)cc1 16694977 WUKSMJZMWWCCMW-GDLZYMKVSA-N 499.611 5.433 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3Oc3ccccc3)cc2)C1 17244683 IHKALJDZYHJEOU-BGYRXZFFSA-N 464.587 5.398 0 40 JKAB CCN1C(=O)COc2ccc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)cc21 19796484 FTEOWLJLXDCDCR-UHFFFAOYSA-N 469.566 5.326 0 40 JKAB CC(C)C[C@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1 20112359 TTXCGELMOKLJNK-RLWLMLJZSA-N 480.630 5.537 0 40 JKAB COc1ccc(NC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)c(OC)c1 20247503 MQPWCIVCYQAEFJ-NRFANRHFSA-N 464.909 5.318 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(CCc1ccccc1F)C3 20412270 QADKHFBEENECPW-UHFFFAOYSA-N 463.936 5.879 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 20490829 ALQWDMBEPRYOOZ-FTJBHMTQSA-N 496.636 5.790 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 20494013 SYAZGDUXGIPQMC-XMMPIXPASA-N 462.596 5.377 0 40 JKAB CCc1ccc2oc(-c3ccc(C)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nc2c1 20807827 DECPVXLGZYMDOT-UHFFFAOYSA-N 481.404 8.139 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(OCC)c(Cl)c2)CC1 21578130 ZCINIPAAHQJOJY-UHFFFAOYSA-N 464.393 5.093 0 40 JKAB COc1ccc(-c2noc(-c3ccccc3NC(=O)c3ccc(Br)cc3)n2)cc1 22458631 GFCGADKKHAHKTO-UHFFFAOYSA-N 450.292 5.427 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1cc2ccccc2cc1OC 22533599 XNPVMYWYXCNRQV-UHFFFAOYSA-N 452.510 6.534 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1 22535465 MRDBBVXCWRCHKG-DEOSSOPVSA-N 478.658 5.031 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 26124563 KEVONRRWNBAPIX-ACCUITESSA-N 489.362 6.948 0 40 JKAB CCOc1ccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Br)cc1 27795463 MZAZFILFKBBQKB-UHFFFAOYSA-N 458.381 5.491 0 40 JKAB O=c1c(Nc2ccc(Cl)c(C(F)(F)F)c2)nnc(SCc2ccco2)n1-n1cccc1 28536356 DSCOBSCHAIDLDC-UHFFFAOYSA-N 467.860 5.052 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccc(C)c(C)c3)C2=O)cc1 30761550 HJMFEKXELCQCAM-HZHRSRAPSA-N 475.570 5.168 0 40 JKAB CCc1ccc([C@@H](c2c[nH]c3ccccc23)N(C)C(=O)COc2ccc(C(C)(C)C)cc2)cc1 32622418 SGNCGCCKRKRVBX-LJAQVGFWSA-N 454.614 6.655 0 40 JKAB CCOC(=O)Cc1nnc(S[C@@H](C)C(=O)Nc2ccccc2[C@H](C)CC)n1Cc1ccccc1 32829312 XKWNUBVXCXLZKO-MOPGFXCFSA-N 480.634 5.065 0 40 JKAB COc1cc(/C=C/C(=O)NCc2ccc(OC[C@H]3CCCO3)cc2)cc(Cl)c1OC(C)C 32930230 KEHHCFDXFBCURO-OGECGYFKSA-N 459.970 5.023 0 40 JKAB CCc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)cc1 33018254 JDWXLMXYEAKWKC-UHFFFAOYSA-N 462.600 6.234 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Br)c(OCC)c(OCC)c1 34861463 PXJPDLPIQWCJDW-QGZVFWFLSA-N 467.385 5.014 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)Nc1ccccc1Br 34880729 IWJVGLZDEBWNIV-UHFFFAOYSA-N 459.152 5.537 0 40 JKAB CC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C3CC3)cc2)cc1 36614291 UBFCARIDRZXMJS-FGZHOGPDSA-N 467.535 6.808 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 38306025 FVGODPJEYOSJFA-GXEBGIDYSA-N 476.407 7.822 0 40 JKAB CCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2c(-c3ccc(C)cc3)csc2c1=O 38486784 RSOASCDJDZOYPC-UHFFFAOYSA-N 471.554 5.462 0 40 JKAB Cc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(F)c(F)c3)n2)cc1C 38651882 ZDOSXDLJLHFSRG-UHFFFAOYSA-N 461.515 5.185 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1 38756374 LVRXJXYNQTXVKH-OAHLLOKOSA-N 479.385 5.509 0 40 JKAB COc1cc([C@@H](C)NCc2cn(Cc3ccccc3)nc2-c2ccc(C)c(C)c2)ccc1OCCO 48275575 WNWSUDFKZDRENE-HSZRJFAPSA-N 485.628 5.446 0 40 JKAB CCOc1ccc(-c2cc3c(SCc4nc(-c5ccc(C)cc5)oc4C)nccn3n2)cc1Cl 48990957 UWUZCRRRXCSADT-UHFFFAOYSA-N 491.016 7.013 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc1 57487574 PLACLRBPILXHPK-UHFFFAOYSA-N 467.591 5.660 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(C(F)(F)F)c1)c1ccc(Br)cc1 59417217 SFVZGSOKQZYQNB-UHFFFAOYSA-N 470.672 7.166 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3ccsc3c2=O)c1 67216989 OANFQQKULSXXJB-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2C)c(Cl)c1 67217183 KVJNISNSBZELSU-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB CCCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1C(=O)OCc1ccccc1 72214768 KHDSBQMMXZJRSA-QFIPXVFZSA-N 453.583 6.097 0 40 JKAB O=C(COc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1 102646869 WFABTQXSKDAQHT-DOQQYFFYSA-N 451.522 5.151 0 40 JKAB CC(=O)N1c2ccc(S(=O)(=O)N(c3ccc4[nH]ccc4c3)[C@H](C)CC(C)C)cc2C[C@@H]1C 106182187 HJUSPKPPVXFBOY-ZWKOTPCHSA-N 453.608 5.095 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OC(C)C 106725692 TWCACONGCFXLLM-ODLFYWEKSA-N 462.365 5.481 0 40 JKAB O=C1S/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)N1Cc1ccc(I)cc1 106737550 SOJXPLLRGWUSHO-DHDCSXOGSA-N 489.256 5.547 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCc1ccccc1 107027732 JJOXHAOSRNCPFV-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB C[C@@H](NC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)[C@@H]1C[C@H]2CC[C@H]1C2 108914472 CFOGGFIMLSKXAB-JJDSTIRJSA-N 460.496 5.277 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)S(C)(=O)=O)c1 113966217 NFRXDEOBQVWPQE-VWLOTQADSA-N 462.615 5.077 0 40 JKAB O=[N+]([O-])/C=C/c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(Br)c1 213991371 YEXXGLXIEGDKGN-ONEGZZNKSA-N 481.955 6.345 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222548331 UEQZBZOMXQWLQR-MHZLTWQESA-N 460.593 5.089 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222619384 LAFVGBANBDJLDH-MBSDFSHPSA-N 495.516 5.991 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 222942706 NEQRVCJSHCNMBS-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 223145489 LVVFEJBUKIAMEV-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 223182679 NBPPNDTYZDXJTF-QFIPXVFZSA-N 479.061 5.743 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223191847 MYUPMNNXEJFIPS-LJQANCHMSA-N 473.853 5.433 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 223285448 AEASILKQBVWTMA-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2ccc(C(C)C)cc2)cc1OC 223294412 CQQCUATZXAQXDZ-MOHJPFBDSA-N 492.641 5.409 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 223364467 XFZQQBVINPOQJR-XZOQPEGZSA-N 459.527 5.114 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 223421885 RGNQJFGWRIMNJX-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC 223541407 DXYMDXNZYBQHFL-LJQANCHMSA-N 481.420 5.103 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 223541627 CEEYCOZYBRVDGH-FQEVSTJZSA-N 467.462 5.808 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 223853750 ZSMNUCWLHPUHBF-NRFANRHFSA-N 469.840 5.913 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224030818 OUJXOLQKTCGOTA-JOCHJYFZSA-N 465.421 5.268 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1 224085317 WJTUJZNZBIFFMP-KRFWEUHSSA-N 462.615 5.740 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccccc1C(C)C 224230270 XGPMHHFRHMFOHA-UHFFFAOYSA-N 472.354 6.552 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 224331516 FHIAIUWJDLLMSG-SANMLTNESA-N 478.633 5.225 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224337432 HXSRDNZEAMGKDT-SFHVURJKSA-N 465.421 5.179 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 224423116 XRXBFCJVXATODB-RUZDIDTESA-N 481.011 5.576 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 224467700 FUQTXXRCGSSOCF-OAQYLSRUSA-N 467.462 5.560 0 40 JKAB Oc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)cc1 224506359 HCEHLMCKGKFUJT-GOTSBHOMSA-N 491.414 5.518 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1OC 224559770 ZPGICQAVKZAFNR-JWQCQUIFSA-N 456.571 5.067 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 224643403 GPXTZEKXPUWTMI-MRXNPFEDSA-N 465.446 5.562 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2C)cc1 224665107 PLSNWFDNBCRBRK-CLJLJLNGSA-N 454.599 6.006 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224738557 YHDXUMNZRWCLCJ-SANMLTNESA-N 495.088 5.738 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224771828 QUUKYRRJHLESNS-QFIPXVFZSA-N 499.479 5.945 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 224814127 HCJVZPJFOSWNOG-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224831561 QQUPEWWAHUZFEJ-SFHVURJKSA-N 487.021 5.050 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224876114 YMJWIDPYGGIQTH-SFHVURJKSA-N 461.433 5.711 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)ccc1Br 224919460 KUBCHFUTYYHTLE-PKTZIBPZSA-N 490.430 5.515 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224972109 LIADLDFBJNOHCR-SFHVURJKSA-N 463.449 5.993 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1 225090647 BRLCZLLWWSJXRA-MHZLTWQESA-N 464.650 5.754 0 40 JKAB COC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2cccc(OC)c2)ccc1C 225169977 LQTHFQWEHNMIQA-UHFFFAOYSA-N 461.923 5.037 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCO2 225185913 MJHRRHCHWLHZKO-HSZRJFAPSA-N 485.024 5.258 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 225191576 NTEAWHAFASSOOH-QHCPKHFHSA-N 461.071 5.854 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225268461 OKSKRAPGNMRWNS-PMERELPUSA-N 498.667 5.771 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 225400285 CFKQONYXRCUTCA-SANMLTNESA-N 463.021 5.439 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 225457989 PKYVZINRSHCISU-UZLBHIALSA-N 451.394 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 225494482 OQLNKEHINFEHCZ-WIOPSUGQSA-N 454.680 5.567 0 40 JKAB CCc1ccc(-n2c(SCc3cccc(C)c3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 225546050 CQPSMPWHTVYNOT-UHFFFAOYSA-N 451.595 6.544 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 225712456 ILAUCURHQPLZNA-WZONZLPQSA-N 479.448 5.875 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 225743916 MNAVCLXSQYNYLO-JPYJTQIMSA-N 463.449 5.875 0 40 JKAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)Cc2cccs2)C1)N1CCCCC1 257215917 CSFAWBJJFQDZGF-VWLOTQADSA-N 475.054 5.034 0 40 JKAB CC(C)(Oc1ccc(F)cc1)C(=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257251112 JPLCDJPUTUMJBZ-GOSISDBHSA-N 456.945 5.622 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cncc3ccccc13)C2)C1(Cc2ccccc2F)CCOCC1 257338755 YYVXSJMRIBDZIZ-UIOOFZCWSA-N 472.604 5.726 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(OC)c(O)c(Cl)c3Br)N21 260755913 CFWKEYLMPKPARW-LWNYNHHKSA-N 468.804 5.191 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2c(C)cccc2C(C)C)ccc1Cl 408544093 HDDKBUBRMSHYBS-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB O=C1CS[C@@H](c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)N1c1ccc(Cl)cc1 408554816 FVJYGHDORADRAP-QFIPXVFZSA-N 482.791 7.144 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(C(C)(C)C)cc2)n(CC)c1-c1ccc(Br)cc1 408560735 DZOOSLQIIBMASL-PNHLSOANSA-N 485.491 6.990 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1NC(=O)c1ccc(Cl)cc1 408605521 KNOBUGUBEIGMTA-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB O=C(O)/C(=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1)Sc1nc2ccccc2o1 408632650 GJCDONINDBQTAB-MTJSOVHGSA-N 472.349 6.931 0 40 JKAB CCc1nc(S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)O)n[nH]1 408632876 UNUSCAKGEPQLNK-GRSHGNNSSA-N 473.385 5.895 0 40 JKAB Cc1cccc(C)c1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1 408644195 FBNGQHJTHVLEKF-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB CC[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3ccc(C)cc3)cc2)C1)C(=O)c1ccccc1 408664169 YWMJBCXJLJPVIJ-SQJMNOBHSA-N 457.526 5.345 0 40 JKAB CCOC(=O)Oc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1OC 408810849 MZTYHAFQTZBGSM-CZFFKGATSA-N 495.621 6.285 0 40 JKAB O=C1N[C](Nc2ccccc2F)S/C1=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 408817696 NTABMFHVJUQKMY-UHFFFAOYSA-N 497.402 6.898 0 40 JKAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 408920636 LBAZYLNPYDFSFC-UHFFFAOYSA-N 475.035 5.630 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 409003578 SVUWYVRTUODHFB-QHCPKHFHSA-N 494.975 5.406 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccccc1 409132962 PPRSNAZBIMPMQG-OAHLLOKOSA-N 479.385 5.050 0 40 JKAB Fc1ccccc1COc1c(Br)cc(CNc2ccc(Cl)cc2)cc1Br 409176693 VEPLYCKNDTWIKL-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 409183216 SPGAYJKOGNRPGC-UHFFFAOYSA-N 484.382 8.155 0 40 JKAB CCOC(=O)c1cc(-c2ccc(/C=C3\SC(=O)N(c4ccccc4)C3=O)o2)ccc1Cl 409215120 ZZVFGNSYJRFERB-MOSHPQCFSA-N 453.903 6.018 0 40 JKAB CN(c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 409380888 JOMZVAVVRKQWIV-UHFFFAOYSA-N 492.984 6.210 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 409410661 ZIRDEVSBCOXNCI-UHFFFAOYSA-N 458.967 5.327 0 40 JKAB COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCN3CCCCC3)cc2)CC1 585271788 JRVHIHFSQNFCTC-UHFFFAOYSA-N 473.057 5.265 0 40 JKAB c1ccc(CN2CCOCCOc3ccc(-c4ccncc4)cc3Cc3cccc(c3)C2)nc1 643566151 QXDMKFDLZBDQSE-UHFFFAOYSA-N 451.570 5.146 0 40 JKAB O=C(c1cnc2ccccc2c1)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643567962 CBSIXIPXIOAVEH-WUFINQPMSA-N 476.624 5.726 0 40 JKAB COC(=O)c1cccc(-c2c(C)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C)c1 1857793255 ABUPPSWJIVWLBM-UHFFFAOYSA-N 472.588 6.794 0 40 JKAB CC1(C)Oc2ccc(Cc3ccccc3)cc2[C@H]2O[C@@H](CCc3ccc(F)cc3)[C@H](C(=O)O)C[C@@H]21 2037872779 PLMLACKRXHPIFO-ARXPIFDKSA-N 474.572 6.367 0 40 JKAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)cc2)no1 696014 XGLOYEHHODGIPA-UHFFFAOYSA-N 488.525 5.153 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCCC4)c(Cl)c3n2)cc1 848559 QRRBCNJTUOLROG-UHFFFAOYSA-N 452.864 5.093 0 40 JKAB COc1ccc(C(=O)CSc2nnc(COc3cccc(C)c3)n2Cc2ccccc2)cc1 916286 KGTXTSMFXNGRLZ-UHFFFAOYSA-N 459.571 5.197 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)c(C)c1 936101 NUNBWQYUOMXVCM-UHFFFAOYSA-N 473.960 5.295 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)c3ccccc3n2)cc1OC 996276 KOAVNJNEAORMEB-UHFFFAOYSA-N 485.540 6.434 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)CC1 1266373 AQZASXONQHKCAC-UHFFFAOYSA-N 454.785 5.204 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccccc2O)c1 1329412 JPOHINBUNLPCOK-UHFFFAOYSA-N 466.950 5.033 0 40 JKAB Cc1cc2nc([C@H]3CCCN(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)C3)[nH]c2cc1C 1350298 MSICKTNDRIDZMN-AWEZNQCLSA-N 450.892 6.263 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3cccc(Cl)c3)cc12 1371663 NPGJFFNMRITQCE-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)cc1C 1377352 AZMYJSYTIYXWOS-AWEZNQCLSA-N 494.686 6.081 0 40 JKAB O=C(Nc1ccc(Cc2ccc(NC(=O)Nc3nccs3)cc2)cc1)Nc1nccs1 1563181 SZSJHCKHOVWUNN-UHFFFAOYSA-N 450.549 5.478 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(Cl)c(Cl)c1 1859639 LTCDCUJADVBCSK-UHFFFAOYSA-N 476.351 6.129 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C(=O)N1c1ccc2c(c1)OCCO2 2099431 VQEDPWLEXSVTDR-OFVILXPXSA-N 485.927 5.075 0 40 JKAB biogenic Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@H](C(=O)O)C(C)C)c(C)c3cc2c1-c1ccccc1 2112857 UEKWCTOVBKYTRC-DEOSSOPVSA-N 475.541 5.289 0 40 JKAB biogenic CCOc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c(Br)cc1OC 2164732 IXLJMEBOAQWIMU-IUXPMGMMSA-N 468.756 5.751 0 40 JKAB Nc1c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 2248140 PRQSWTKEWMDIIS-UHFFFAOYSA-N 495.892 5.758 0 40 JKAB COC(=O)c1ccccc1OCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 2264624 KRLBBPAICFOTCA-UHFFFAOYSA-N 476.960 5.753 0 40 JKAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(OC)cc1 2265381 KLMGWPQWMVIRIL-DICHSLLOSA-N 452.535 6.292 0 40 JKAB CCCc1nc2sc3c(c2c(=O)n1NC(=O)CC(c1ccccc1)c1ccccc1)C[C@H](C)CC3 2274124 ZJAVTPLZHJXQCV-LJQANCHMSA-N 485.653 5.828 0 40 JKAB COc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)c1 2623422 DCVLSGZJPMXMOW-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nccs2)cc1OC 2703881 CUDQSGUNIZOXHS-NRFANRHFSA-N 462.527 5.023 0 40 JKAB COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccc(Cl)c1 2889668 KPKBLRYPJBBQTA-UHFFFAOYSA-N 450.741 5.870 0 40 JKAB Cc1ccc(Sc2c(C(=O)Nc3cccc(C(F)(F)F)c3)c(C(F)(F)F)nn2C)cc1 3128567 YYGWHCCMDODYBX-UHFFFAOYSA-N 459.415 6.170 0 40 JKAB O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc(-c2cccs2)nc2ccccc12 3195213 YKSSEIQBCBDXSU-UHFFFAOYSA-N 469.563 7.140 0 40 JKAB Cc1cc(SCC(=O)OCC(=O)c2ccc(Br)cc2)c(C)cc1Br 3228967 MXXUAPNVQUBALB-UHFFFAOYSA-N 472.198 5.347 0 40 JKAB CCCCc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 3255801 IASNODMHNJOHGN-UHFFFAOYSA-N 471.479 5.982 0 40 JKAB CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)Nc1ccccc1Sc1ccc(Cl)cc1)C(=O)C2 3315462 DYSBQIKMDLUQGL-IVZQSRNASA-N 450.025 5.628 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2cccc(Cl)c2)c1 3317110 FJZJVVGOTLMVQR-OALUTQOASA-N 469.054 6.086 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)c2cc(-c3ccco3)nc3ccccc23)c2ccccc2)c1 3334778 DDZPNUVWFCYMOU-NDEPHWFRSA-N 476.532 6.648 0 40 JKAB C[C@H]1CCc2sc(C(=O)OCC(=O)Nc3cc(-c4ccccc4)nn3-c3ccccc3)cc2C1 3435094 MWKTXPBOBNRHAE-SFHVURJKSA-N 471.582 5.521 0 40 JKAB CCc1ccc2nc(NC(=O)[C@H]3CCC(=O)N(c4ccc(C)cc4)[C@@H]3c3cccs3)sc2c1 3438024 QJSBENKHXUVKTB-CYFREDJKSA-N 475.639 6.352 0 40 JKAB CCc1cccc2c(C(=O)[C@@H](Sc3nnc(NC4CCCCC4)s3)c3ccccc3)c[nH]c12 3439578 YUACAWFLPPWODJ-DEOSSOPVSA-N 476.671 7.043 0 40 JKAB Brc1ccc([C@H]2C[C@@H](c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1 3642333 DWJXAPPONFZEJG-PKTZIBPZSA-N 461.363 5.766 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)Oc2ccccc2)c2cc3sc(=O)oc3c3ccccc23)cc1 3653693 QSTCTOVKMRTDEA-UHFFFAOYSA-N 491.546 5.710 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccc(OCc2ccccc2)c1 4109815 TXAKNHPKYDXQIM-UHFFFAOYSA-N 499.558 6.011 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC[C@@H]2[C@@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]23C)C1(C)C 4721046 XFGCWXJSPYRAAG-HHZJTYDBSA-N 484.765 7.808 0 40 JKAB biogenic,in-vitro CCCCCCC1CCC(C(=O)N[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C(C)C)CC1 4762741 BPDDCJBCEYTNBA-JGZAQREWSA-N 473.677 5.392 0 40 JKAB CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccc1 5640747 GSPPFJJUCULBDC-MJYUMQSJSA-N 473.745 9.209 0 40 JKAB Clc1ccccc1CSc1nnc(-c2ccccc2Br)n1-c1ccccc1 6474924 BJIRRKMIXZSVCT-UHFFFAOYSA-N 456.796 6.643 0 40 JKAB Nc1c(-c2nc(-c3ccc(F)cc3)cs2)c2ccccn2c1C(=O)c1ccc2c(c1)OCO2 8611695 ZICVFGOCKRTEOC-UHFFFAOYSA-N 457.486 5.411 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccs4)cc3s2)c(C)c1 8673944 PMYBNGUQYCBTJG-UHFFFAOYSA-N 453.614 5.958 0 40 JKAB aggregator COc1ccc(-n2nc3ccc(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3n2)cc1 8832156 LOPUANKHVZFECI-UHFFFAOYSA-N 456.546 5.494 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)o1)N1N=C(c2cccs2)C[C@H]1c1ccco1 8896962 JOCUNCABKHLZMM-INIZCTEOSA-N 454.508 5.000 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2Cl)CC1 8901729 QHCZTZODOLNYBA-UHFFFAOYSA-N 484.811 5.113 0 40 JKAB O=C(Nc1sc2c(c1C(=O)c1ccc(Br)cc1)CCCC2)c1ccccc1F 8926515 OFUHLNCXAJINED-UHFFFAOYSA-N 458.352 6.012 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccccc1Cl 9046142 LLRDSJXAMRRIRO-VWLOTQADSA-N 474.391 7.215 0 40 JKAB C[C@H](c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)n1-c1ccc(Cl)cc1)N(C)C 9101248 FFRJDNRWHJECOG-LJQANCHMSA-N 498.096 6.001 0 40 JKAB COc1ccc(C)cc1-n1c(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)nnc1-c1cccs1 9128169 DUZOPCNNHLHIBV-CQSZACIVSA-N 486.022 5.481 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4Cl)nn32)cc1 9158127 FAPVNSQIWDTCJT-HPTWBWJOSA-N 485.975 5.738 0 40 JKAB Cc1c(CCC(=O)NCc2ccc(Cl)cc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 9199007 URNOJUCGQNQLFV-UHFFFAOYSA-N 451.950 6.048 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCC[C@H]3c3nc4ccccc4s3)cc2)cc1 9218736 LNWLJJPUPAVIIS-QHCPKHFHSA-N 486.597 5.333 0 40 JKAB CCCc1nnc2n1N[C@H](c1ccc(OCC)cc1)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9294998 KGGZMPZQPVCXST-UXHICEINSA-N 491.539 5.046 0 40 JKAB O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1Cl 9295935 SRBPNNWADWDULY-ZDLGFXPLSA-N 460.294 6.193 0 40 JKAB COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 9296373 BGQUMHAAMXDXOW-UHFFFAOYSA-N 458.587 5.100 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccccc2)cc1 9307934 FYGQCKZLWBPCLB-UHFFFAOYSA-N 464.978 5.717 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccco1 9308078 FJGTVDMQCYACLT-UHFFFAOYSA-N 456.930 5.418 0 40 JKAB Cc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nc3sc4c(c3c2=O)CCCC4)cc1 9329628 RVUQQTQFWZFUNN-UHFFFAOYSA-N 458.612 5.803 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc2c(c1)OCO2 9335030 SSDWZRQHJNXSIH-AUSYFJHFSA-N 473.550 5.553 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCc4ccc(OC)cc4)n12)[C@@H](C)CCC3 9345169 XWTPIWPSLDKJLG-AWEZNQCLSA-N 470.689 6.582 0 40 JKAB O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)cc1Cl 9363773 IILAPILQVALNRV-KRWDZBQOSA-N 470.150 5.298 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1cn(Cc2cccc(F)c2)c2ccccc12 9394354 IRDAWHDCGKEAFY-UHFFFAOYSA-N 454.954 6.222 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9397306 QOJQDMSLGPAUBN-FIBWVYCGSA-N 486.612 6.905 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12 9518532 YKYPSDWLWGOJML-UHFFFAOYSA-N 462.889 5.291 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccc(Cl)cc1 9633629 KQWAVCSUADIAFO-UHFFFAOYSA-N 490.972 5.202 0 40 JKAB COc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(C)c(C)c2)c1 9834245 BWJGGNWXCRNFTM-UHFFFAOYSA-N 485.565 5.488 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)cc1 9891881 RYJYDMURBVRYBF-UHFFFAOYSA-N 476.583 5.238 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)COc4c(C)cc(C)cc4Cl)ccc3o2)cc(OC)c1OC 10120287 AYWPAWSELLBDRM-UHFFFAOYSA-N 496.947 5.808 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128784 UQMNXYHNEXJJKA-HSZRJFAPSA-N 471.022 5.300 0 40 JKAB CN(Cc1nc2ccccc2s1)C(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 10287626 SBIDTPDSKPWTCS-UHFFFAOYSA-N 489.981 5.162 0 40 JKAB COc1ccc(Cn2c(SCc3nc(-c4ccccc4)oc3C)nc3ccccc3c2=O)cc1 11223503 QQYWTJIGURHMAY-UHFFFAOYSA-N 469.566 5.709 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3ccccc3F)sc2c1 11614457 UKGLMUCWWUMYIU-HSZRJFAPSA-N 486.524 5.999 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)c3ccc(-c4ccccc4)cc3)c(Cl)cc12 11866683 SRFHOXIIADXEBI-UHFFFAOYSA-N 494.974 7.274 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N(C)CCc4ccccn4)c(C)c3cc2c1-c1ccccc1 12296502 MYDVYSHUVSSAST-UHFFFAOYSA-N 480.564 5.770 0 40 JKAB biogenic O=C(Nc1ccccc1-c1nnc(-c2ccc(Cl)c(Cl)c2)o1)[C@H]1C[C@H]1c1ccccc1 12376154 VIGNBLKVVHKBCJ-ROUUACIJSA-N 450.325 6.453 0 40 JKAB Brc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 12495610 FEWYZWSWKDPKPW-GBXCKJPGSA-N 463.331 5.463 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)COC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4)n(-c3ccccc3)n2)cc1C 12541017 FFTDVMPPOXIRSV-ZRBLBEILSA-N 471.601 5.773 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc2)cc1 12616974 JVHVFGTYLNVRQI-UHFFFAOYSA-N 464.521 6.214 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2c(C)cc(C(C)(C)C)cc2C)cc1 12623654 DLNYBKGZXXMOHO-NTCAYCPXSA-N 457.636 5.388 0 40 JKAB Cc1ccc2nc(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)[nH]c2c1 12652227 UMTQQNFRHWZIDO-FQEVSTJZSA-N 450.951 5.588 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc(Cl)c2)c1 12693172 XZDOSZVJTJIUAK-UHFFFAOYSA-N 450.343 5.033 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)Nc4ccccc4C(N)=O)c(C)c3cc2c1-c1ccccc1 12899611 UGOVJKBTLLTIMW-UHFFFAOYSA-N 466.493 5.103 0 40 JKAB biogenic COc1ccc(CSC2=Nc3cc(OC)c(OC)cc3C3=NC(=O)[C@H](CC4CCCCC4)N23)cc1 12952085 OLQYEFJJSKFMNX-QFIPXVFZSA-N 493.629 5.575 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2OC)C(=O)c2ccco2)cc1 13026778 PXIPFONTJUZZTC-AREMUKBSSA-N 460.574 5.293 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1OCC 13112531 NMNZPLUSPFWQLW-UHFFFAOYSA-N 465.402 6.947 0 40 JKAB CCOC(=O)c1sc2nc(C)nc(S[C@H](C)C(=O)N[C@H](C)CCc3ccccc3)c2c1C 13134808 UCCZNCCAVUIHQP-GDBMZVCRSA-N 471.648 5.103 0 40 JKAB CCc1c(C)sc2nc(S[C@H](C)C(=O)N3CCC(C)CC3)n(-c3cccc(C)c3)c(=O)c12 13137265 MKWCLLKTNAZMTD-GOSISDBHSA-N 469.676 5.366 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(OCC(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)c1 13149913 GUSYMWANQMUVAH-UHFFFAOYSA-N 464.565 5.855 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 13498244 SHFUDRGJDFTCBJ-VWLOTQADSA-N 450.579 5.571 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc(-c3sccc3C)c(-c3sccc3C)n2)c1 13566484 JPSGUMOFHSJLTB-UHFFFAOYSA-N 483.640 5.938 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1SCc1ccccc1 13677417 YXYYWARCZANETO-UHFFFAOYSA-N 452.601 5.016 0 40 JKAB COc1ccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)c2ccc(OC)cc2)cc1 13741240 VDKNTTMQKZZVRH-NDEPHWFRSA-N 451.566 5.936 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 13842429 BVVYIJLWHCWBKD-UHFFFAOYSA-N 465.406 5.555 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nn3cnc4scc(-c5cccs5)c4c3=O)cs2)cc1 14253700 RPDGAEUNYXLPEG-UHFFFAOYSA-N 450.570 5.002 0 40 JKAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc5ccccc5c4)c(C)c3)nn12 14269298 BMRGGCAGWCKIQY-UHFFFAOYSA-N 472.599 5.004 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1 14279417 PIQVXRNARMZDPA-UHFFFAOYSA-N 492.019 5.734 0 40 JKAB CC(C)N(C(=O)CSC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1)c1ccccc1 15304129 VNNFOTGPDSRVLO-HZHRSRAPSA-N 499.592 5.334 0 40 JKAB COc1c(Br)cc(Br)cc1[C@@H]1N=C(O)c2c(-c3ccccc3)csc2N1 15947873 CYSQTFLWACMWCY-QGZVFWFLSA-N 494.208 6.378 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc21 16162932 GCAZCLWBXSXNFB-UHFFFAOYSA-N 491.613 5.007 0 40 JKAB Cc1nc2ccccc2c2c1C(=O)N(c1ccccc1C(=O)OCc1ccc(Cl)cc1Cl)C2=O 16266157 WDVQPEAHXIPMKJ-UHFFFAOYSA-N 491.330 6.008 0 40 JKAB Cc1ccc2sc(-c3ccc(NCc4cccc(OCC(=O)N5CCCCC5)c4)cc3)nc2c1 16348471 POYWLEPVBDHCEQ-UHFFFAOYSA-N 471.626 6.275 0 40 JKAB Cn1c(C(=O)NCCc2c[nH]c3ccccc23)c(-c2ccc(Cl)cc2)c2cc(Cl)ccc21 19894323 QRYSBZUMQSKLNF-UHFFFAOYSA-N 462.380 6.606 0 40 JKAB COC(=O)C[C@@H](N[C@@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1)c1cccc(F)c1 20169516 KTRKOSWQQIFAEN-NOZRDPDXSA-N 466.940 5.070 0 40 JKAB COc1cc(NC(=O)N[C@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc(OC)c1 20228121 CBERGZRMZOTFHY-OAQYLSRUSA-N 464.909 5.318 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 20451361 FBKCAQDXZAQMGI-SFHVURJKSA-N 456.995 5.557 0 40 JKAB O=C(C[C@H]1SC(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccc(F)c(F)c1 20903917 JYBBSGQVXULRSY-TZIWHRDSSA-N 496.564 5.204 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](c1ccccc1)c1ccccc1C)S(=O)(=O)c1ccccc1 22428249 SDRIGUJOYRDBOU-PMERELPUSA-N 498.648 5.659 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc(-c2nc3ccccc3o2)c1O 22567169 JPPWCYKZINWHIU-UHFFFAOYSA-N 459.571 5.933 0 40 JKAB Cc1nc2sc([C@@H](c3ccccc3Cl)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1 22627123 MMMQRBSMSLCAMX-LJQANCHMSA-N 474.417 5.023 0 40 JKAB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)c2C(N)=O)C1 22710031 QDOTWYSUWLOMJV-NSHDSACASA-N 474.007 5.012 0 40 JKAB O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccc2c(Cl)cccc12 22750278 KFXFEXRDFLBFJP-UHFFFAOYSA-N 492.391 6.007 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2c3c(nc4ccccc24)CCN(C)C3)c2ccccc2)c1 25246999 GQQHIPJYSPBZAX-NDEPHWFRSA-N 479.580 5.376 0 40 JKAB CCOC(=O)c1c(N[C@@H](NC(=O)COc2ccccc2C)C(Cl)(Cl)Cl)sc(C)c1C 27016623 VWNXWWFVVWHAIZ-LJQANCHMSA-N 493.840 5.153 0 40 JKAB O=c1c2ccccc2nc(SCc2noc(-c3cccs3)n2)n1-c1ccccc1Cl 30024030 NOLRBXXZNCOVDC-UHFFFAOYSA-N 452.948 5.443 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)c2ccccc2)cc1 30758923 UJDGHHPRUGDQFJ-MHZLTWQESA-N 470.594 5.624 0 40 JKAB Cc1cccc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)c1I 31680598 PCULCFAXEOAFIX-AWEZNQCLSA-N 478.355 5.035 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)cc1OC 32114824 QLGYMVXHYXTCJS-UHFFFAOYSA-N 491.613 5.530 0 40 JKAB COc1ccc(-c2noc(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)n2)cc1 32623930 FIOSNNCXBYEKCK-UHFFFAOYSA-N 450.292 5.427 0 40 JKAB C[C@H](OC(=O)c1ccccc1OCCOc1ccccc1)C(=O)Nc1ccc(Br)cc1 32910193 RJKROEANWLVZHG-KRWDZBQOSA-N 484.346 5.091 0 40 JKAB Cc1ccc(C(=O)CSc2nc3cc(C(=O)NCCC(C)C)ccc3c(=O)n2CCC(C)C)cc1 32944614 LEANOEPKKMIKSW-UHFFFAOYSA-N 493.673 5.502 0 40 JKAB COc1ccc(NC(=O)CSc2nc3cc(-c4ccccc4)[nH]c3c(=O)n2Cc2ccccc2)cc1 33022229 RGVAYKBDZFCRCL-UHFFFAOYSA-N 496.592 5.179 0 40 JKAB CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCN(c5cc(C)ccc5C)CC4)CC3)ncn2)cc1 33311938 XWCWGPQUMJNBAM-UHFFFAOYSA-N 499.659 5.013 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1)c1cccs1 33579670 MFDPXYFFGCZQOX-VCDKFHAWSA-N 492.547 6.006 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1 33872419 NQWNHHGWTNGHSB-OAQYLSRUSA-N 458.942 5.826 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccccc2Cl)c(Cl)c1 33882092 OKHWHNLRKLOAFK-NRFANRHFSA-N 475.397 6.340 0 40 JKAB COc1c2c(cc3c1[C@@H](C[C@H](O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)N(C)CC3)OCO2 33891529 XVPULKCGCVRRPV-PKTZIBPZSA-N 465.634 5.598 0 40 JKAB biogenic COc1c2c(cc3c1[C@H](C[C@H](O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)N(C)CC3)OCO2 33891531 XVPULKCGCVRRPV-GOTSBHOMSA-N 465.634 5.598 0 40 JKAB biogenic Cc1ccc(COc2ccc(/C=C3/S/C(=N/c4ccc(F)c(Cl)c4)NC3=O)cc2)cc1 35645046 JYNBBCXWZAJHHN-WSDLNYQXSA-N 452.938 6.258 0 40 JKAB NC(=O)c1sc2nc(C(F)F)cc(-c3ccccc3)c2c1NC(=O)c1ccccc1Cl 36611095 CIIYUVYDEQOKFV-UHFFFAOYSA-N 457.889 5.906 0 40 JKAB Clc1ccc(-n2nc(-c3ccccc3Cl)c(Cl)c2-c2ccccc2Cl)c(Cl)c1 36611274 PJESIPJYVRWANE-UHFFFAOYSA-N 468.598 8.473 0 40 JKAB CCOc1ccccc1CNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 38753010 CLHAKOKWVBRXPE-SANMLTNESA-N 481.017 5.443 0 40 JKAB CC(C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 39348211 QLTJNRVQWMUTHJ-LJQANCHMSA-N 477.985 5.560 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1ccccc1)Nc1nccs1 44086133 GOLACZHAZBNWHR-UHFFFAOYSA-N 471.405 5.489 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)CCNC(=O)CCC(=O)c2cccs2)c2ccc(C)cc2)cc1 49613029 YYQZUHGDGXMTGF-MHZLTWQESA-N 477.582 5.002 0 40 JKAB CCOC(=O)c1sc(-n2nc3c(c2-c2ccccc2)CCC/C3=C\c2ccccc2)nc1C 51330429 KZQIDUNFFDSPRA-HEHNFIMWSA-N 455.583 6.358 0 40 JKAB CCOC(=O)Cc1csc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)n1 51330490 MBUSXFAYWXVYRC-WMEOIECNSA-N 493.579 6.328 0 40 JKAB CCOC(=O)Cc1csc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)n1 51330493 MBUSXFAYWXVYRC-MNFYTXNZSA-N 493.579 6.328 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1 57317143 QLZBUKGHNKYBOJ-UHFFFAOYSA-N 465.981 5.547 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2s1 59489655 LOGBMAIHDLNGKX-UHFFFAOYSA-N 499.639 5.145 0 40 JKAB CCc1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1 67207312 HNEVIODLCTXPFM-UHFFFAOYSA-N 451.324 5.169 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)c(Cl)c1 67217416 HRNFZJOIZAOPFB-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB CCCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 67239897 OHMXARJONUJEIH-UHFFFAOYSA-N 481.021 5.254 0 40 JKAB C[C@@H]1CCCN(C(C)(C)CNC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C(F)(F)F)C1 68755447 HJMLBEYOJUXEME-CQSZACIVSA-N 476.465 5.150 0 40 JKAB CCO[P@](=O)(NCc1ccccc1)[C@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl 72238692 GZDOYTMVDFGXQW-JMQGSBJISA-N 463.729 5.441 0 40 JKAB Cc1ccc(N2CCN(c3c(C(=O)N4CCCCC4)cnc4ccc(Cl)cc34)CC2)c(C)c1 72328392 JWVUWXYKKCTYSV-UHFFFAOYSA-N 463.025 5.458 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(OC)ccc2OC)cc1Cl 72332642 STXZBHYXNXAKGU-ATIYNZHBSA-N 464.949 5.998 0 40 JKAB COc1cc(C(=O)OCC(=O)c2ccc(NC(C)=O)cc2F)ccc1OCc1ccccc1Cl 89962820 TYJFWFOWXPFKGV-UHFFFAOYSA-N 485.895 5.065 0 40 JKAB CCc1nn2c(c1-c1ccccc1)N[C@@H](c1ccc(C)cc1)C[C@H]2C(=O)NCc1ccccc1 96194540 BGQDIVHRVFOOPT-FTJBHMTQSA-N 450.586 5.835 0 40 JKAB CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 100548502 UUEFAIOTPFAUQT-NXPNQGMMSA-N 489.997 5.036 0 40 JKAB CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 101131236 RWOJXXMELXBCQV-VJGNERBWSA-N 486.568 5.234 0 40 JKAB Cc1ccc(NC2=C[C@H](c3ccc(Cl)cc3)N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl 103764542 ZQOHROHODHYNCC-HSZRJFAPSA-N 457.788 7.348 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 106535033 WUUTTWOYDXMEST-AQWTWLKTSA-N 482.967 5.292 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1)Nc1ccc(Oc2ccccc2)cc1 111882574 UFMWDXBKGMVVLO-INIZCTEOSA-N 499.350 5.321 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([n+]5cccc6ccccc65)CC[C@]4(C)[C@H]3CC[C@@]21C 118926259 ZYKOTEKOORQIEQ-ZOJFKXTHSA-N 498.819 9.710 0 40 JKAB CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@](C)(C(=O)O)C[C@H](O)[C@]3(C)CC[C@]21C 169748445 JTBGJQZJEYVBJZ-YRSJHYCBSA-N 472.710 6.204 0 40 JKAB COC(=O)c1c(C)n(C(=O)COc2c(C)cc(Br)cc2Br)c2ccccc12 216852312 QNJRTZWHHQOTSU-UHFFFAOYSA-N 495.167 5.289 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C 222493557 PGKZYVSAOZYMRI-HYBUGGRVSA-N 468.638 5.094 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 222557453 XCMFFJCEXJBMGF-OAQYLSRUSA-N 467.462 5.808 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 222565650 RYILWDHBPREAIT-XXBNENTESA-N 461.071 5.338 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 222600584 CUXCOHBYUXCDIU-QFIPXVFZSA-N 481.489 6.198 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 222619088 UTJYNOQZSHUCLH-MBSDFSHPSA-N 495.516 5.991 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)cc1Cl 223118666 ZJEOYQJEYKRZGK-DNQXCXABSA-N 452.023 6.609 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccccn1 223551339 NMWAHGRHMPFVAV-DHIUTWEWSA-N 479.030 6.047 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(OC)cc1 223584489 WCFYUYBKBLEQNQ-KDYSTLNUSA-N 493.047 5.446 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1OC 223818363 RPCXBKMSYPMORC-FQEVSTJZSA-N 481.420 5.105 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223830941 KGYQVJOWIWZJGM-BJKOFHAPSA-N 476.005 5.497 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 224099345 YQUHWWQZLZNTHW-MHZLTWQESA-N 493.047 5.502 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)ccc1NC(=O)C(C)C 224100272 NBRLDTZDCSJAMK-SVBPBHIXSA-N 495.652 5.952 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 224152295 IUHHOLVHJISUSB-AREMUKBSSA-N 479.020 5.194 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224286671 UWSZNVHNPRQJPI-HHHXNRCGSA-N 472.629 5.237 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224319675 HVCZIVMGYZXTQG-AREMUKBSSA-N 493.047 5.582 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 224346122 UBFKOMWJLWCFKA-RRPNLBNLSA-N 452.627 6.229 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 224442403 WRUYBBYSESJBFH-QHCPKHFHSA-N 477.432 5.411 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C2CCCC2)N1c1ccc(Br)cc1 224491286 COLSTIRVBNHRLA-VXKWHMMOSA-N 467.436 5.938 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC2CCCC2)cc1 224559486 WCFFHMQNHOMFOI-AREMUKBSSA-N 450.623 5.056 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1CSc1ccc(Cl)cc1 224675781 WSEFAQUEFQEJEI-UHFFFAOYSA-N 457.979 6.301 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(Cl)s3)cc2)cc1 224727101 DGSSATUOYQQYLC-BJKOFHAPSA-N 494.041 6.775 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)c(OC)c1 224814660 MQQCFZAEKMKBGR-RPBOFIJWSA-N 474.561 5.206 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224871210 PNRCYRXCHHSQHS-IBGZPJMESA-N 489.487 6.355 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(OC)c(Cl)c3)o2)c(OC)c1 224934644 PLXZVLWTHVNFMK-UHFFFAOYSA-N 464.905 5.940 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224955450 YUORCULVLJMLIT-HHHXNRCGSA-N 492.660 5.532 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(OC)cc1 225057083 HKTFVHVZXLTNCU-HHHXNRCGSA-N 480.649 5.419 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 225312399 YYYPUGLUYQFFOU-MUUNZHRXSA-N 472.629 5.239 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n(-c2ccccc2)c1C 225518533 OEESQQLBBCPHNK-NSOVKSMOSA-N 495.652 5.409 0 40 JKAB Cc1cccc(-n2c(SCc3ccc(C(C)C)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)c1 225542010 ZUSCBOKOKQBFQI-UHFFFAOYSA-N 465.622 7.105 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225572622 YLSVLUUDQGKNCP-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 225697202 BLYYVTDEDYNSMM-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 225741718 LIHVRAMGARDGBY-GDLZYMKVSA-N 486.656 5.601 0 40 JKAB Brc1cc(Br)c2[nH]c(-c3cccc(I)c3)nc2c1 226343088 AYORWCXNFYOVLD-UHFFFAOYSA-N 477.925 5.360 0 40 JKAB O=C(N[C@@H]1C(=O)n2c(nc3ccccc32)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1)c1ccccc1 245264634 DPTVLMKUOSHGJA-PFBJBMPXSA-N 485.543 5.239 0 40 JKAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)c2ccccc2Nc2ccccc2)c1 257206004 BBLMCMWTVQOFOD-RUZDIDTESA-N 465.557 5.455 0 40 JKAB Cc1cccc(Oc2ccc([C@H]3CCCCN3C(=O)c3cccc(CN4CCCC4=O)c3)cn2)c1 257273079 NFEAVAWKOJVXFL-AREMUKBSSA-N 469.585 5.672 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCCn3ccc(C)n3)cc2)CC1 257274271 NKGUQWFCZOWJFC-UHFFFAOYSA-N 477.649 5.337 0 40 JKAB Cc1c(C)n(C)c2ccc(C(=O)N3CCC[C@@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)cc12 257276979 NVYNCCPBMQYMID-JOCHJYFZSA-N 491.557 6.896 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCCC[C@@H]3c3ncc(Cc4ccccc4OC)o3)on2)c1 257282142 OSMALLGAQWLPJS-HSZRJFAPSA-N 473.529 5.305 0 40 JKAB CC[C@H](NC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260945414 UXXBPJHHJWWCEK-NYHFZMIOSA-N 483.461 5.294 0 40 JKAB CCc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 408545031 NPQRUYSCPFDVNZ-UHFFFAOYSA-N 477.413 5.698 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 408545276 JUSAPWQXBTXFFJ-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB CCc1ccccc1NC(=O)c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 408553785 PNOUQMDJBSMPES-UHFFFAOYSA-N 454.364 6.160 0 40 JKAB O=C1CS[C@H](c2c(OCc3ccccc3Cl)ccc3ccccc23)N1c1ccc(Cl)cc1 408560600 ZWFIZAKIKBGFEN-AREMUKBSSA-N 480.416 7.504 0 40 JKAB CC(C)COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 408605098 WUAISWJABSARSD-VXLYETTFSA-N 480.811 6.374 0 40 JKAB CCCOc1c(Cl)cc(C(=O)Nc2ccc(Br)cc2C(C)C)cc1OCC 408618801 GSIHMJRLWVXBAX-UHFFFAOYSA-N 454.792 6.666 0 40 JKAB COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)c1 408638206 PRHCKDXXSINOFM-JOCHJYFZSA-N 495.531 5.420 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408644727 SVWQIDMYUMYCMV-XMMPIXPASA-N 472.544 6.777 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(Cl)c3)n2)cc1 408695883 UOFCOOXUBIITKY-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nc2-c2ccccc2)c1 408699645 YIZIPVTUWCBZDC-UHFFFAOYSA-N 473.532 5.949 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(Cl)ccc2Cl)C1 408701115 RRVIABSIUXZYLU-MRXNPFEDSA-N 485.433 5.165 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704983 WRCSUBYRLKPJCR-HSZRJFAPSA-N 457.382 6.020 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]12 408729323 AXGRMDKMCRLJGF-DXXVALNZSA-N 463.533 5.134 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@H](c4ccccc4)[C@H]3C2=O)c(C)c1 408730082 FFLXXPAUAHDRRJ-XDOPXQJJSA-N 499.566 5.978 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1 408840058 AQYDEUWTDOTTKG-CPNJWEJPSA-N 482.717 5.666 0 40 JKAB O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccc(Br)cc1 408974373 YMWHVSIZVYZKSR-UHFFFAOYSA-N 492.167 5.081 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C/c1ccc(OC(=O)c2ccccc2Cl)cc1 408989256 SXIVMDYNIPXYGX-UDWIEESQSA-N 482.717 5.666 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)o1 409006741 LCVHGMGHFMDKMM-VIFPVBQESA-N 493.199 6.554 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O 409021139 YGPPYHBSPVPFMH-CNOAHFENSA-N 472.813 6.682 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(I)c1OCc1cccc(F)c1 409120423 ZKYBVPNPVKKHDS-UHFFFAOYSA-N 491.344 6.329 0 40 JKAB CCOc1c(Br)cc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409141985 PCWFFYXDIYJEJM-INIZCTEOSA-N 470.772 5.321 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409145940 RJUDQOWRUPMOCH-DGXIWPOGSA-N 486.615 8.028 0 40 JKAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)C(C)C)cc1 409167207 HKINHVFOHHVXSM-DEOSSOPVSA-N 487.629 5.135 0 40 JKAB O=C(O[C@H](C(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccc(Cn2nnc3ccccc32)cc1 409183908 UVCKEYVYKFPIKU-MHZLTWQESA-N 481.939 5.914 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccc(C(C)(C)C)cc3)n2C)cc1 409193460 DDBQKIJZBMZWAL-OHYPFYFLSA-N 456.611 6.468 0 40 JKAB Cn1c(-c2ccc(Cl)cc2)c(-c2ccccc2)s/c1=N\C(=O)C(c1ccccc1)c1ccccc1 409196764 XNILQSQMBDUQCS-GCUVURNUSA-N 495.047 7.333 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(F)c3)o2)C1=O)Nc1ccccc1Cl 409236653 SSUJHHOUMSGXIE-YBFXNURJSA-N 456.882 5.414 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1 409348035 OLQYJXDHUTYKHT-UHFFFAOYSA-N 467.765 5.919 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(Br)cc2)cc1 409369756 GCEDQMSWCWOHKL-NRFANRHFSA-N 485.403 5.796 0 40 JKAB COc1cc(CN2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCn1cc(C)cn1 585272615 UOGIHRFLOOHUNT-GDLZYMKVSA-N 493.648 5.038 0 40 JKAB CN1CCCCN(C(=O)Cc2cccs2)[C@H](Cc2ccccc2)COc2ccc(Cl)cc2C1=O 643561203 WWGMDUOMIRFUCV-JOCHJYFZSA-N 497.060 5.329 0 40 JKAB CCN1CCCCN(C(=O)CCC2CCCC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562593 UQQQJCVDSWOQJF-SANMLTNESA-N 476.661 5.732 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCn3nc(C)cc3C)ccc21 643572758 HLGKUPKOXPSKMO-UHFFFAOYSA-N 495.712 5.095 0 40 JKAB CN1CCCCCOc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2Cc2cccc(c2)C1 643580555 WHINKWWJXIILQI-UHFFFAOYSA-N 463.021 5.855 0 40 JKAB COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C4CCC4)CC3)C2)cc1 643581772 ZBGCKOYYMPKFRQ-UHFFFAOYSA-N 462.678 5.937 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(Cc2ccc(F)c(F)c2)Cc2cc(C(=O)O)ccc21 643583028 HACXSLOWNSHLKQ-UHFFFAOYSA-N 458.549 5.618 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N1CCC2(CC1)Cc1ccccc1CN(Cc1ccccc1)C2=O 1565552064 ZSKOHAINHMBTRW-UHFFFAOYSA-N 473.016 5.276 0 40 JKAB Cc1ccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2Cc2ccccc2)cc1 876396 VVGWWXAECKIBJJ-UHFFFAOYSA-N 468.582 5.348 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 885106 YXLJTXGYSIHHPB-UHFFFAOYSA-N 471.582 5.022 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccc(C)cc2)cc1 921371 UDNYHSLJCSCNKT-AREMUKBSSA-N 472.589 5.021 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COc2ccc3c(=O)c(Oc4cccc(C)c4)coc3c2)cc1 959615 NVMJZVMUQLYMOH-UHFFFAOYSA-N 473.481 5.088 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cc1c[nH]c2ccccc12 1329622 XQLQZEDOYVFSLL-NDEPHWFRSA-N 487.575 5.662 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(OC(=S)Nc2ccc(Br)cc2)c1 1444709 WNQHFUWWNIMXOO-UHFFFAOYSA-N 461.768 6.131 0 40 JKAB CC(C)c1ccccc1OCCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1822714 ZEBVQZAJXDURMB-UHFFFAOYSA-N 475.032 7.480 0 40 JKAB O=C1C2=C(N[C@@H](SCc3ccccc3)N1Cc1ccco1)c1ccccc1CC21CCCCC1 1867809 UCMSITZREYAFFZ-MUUNZHRXSA-N 470.638 6.346 0 40 JKAB Cc1sc(NC(=S)NC(=O)c2ccc(Br)cc2)nc1-c1ccc(C(C)C)cc1 2112969 HMFYQKBGCNHEQN-UHFFFAOYSA-N 474.449 6.131 0 40 JKAB Cc1ccc(S(=O)(=O)CCC(CCS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 2187266 TWKGSKAJUCKZHT-UHFFFAOYSA-N 456.629 5.115 0 40 JKAB Clc1ccc2c(c1)C1=C([C@@H](c3ccccc3Cl)O2)[C@@H](c2cccs2)N2NC=NC2=N1 2250955 FSQMOUOZTXKFPW-NHCUHLMSSA-N 453.354 5.859 0 40 JKAB CCCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2251181 AJFMZWQEOLSKAI-FQEVSTJZSA-N 487.669 6.198 0 40 JKAB CC(C)c1nc2sc3c(SCC(=O)Nc4ccc(Cl)cc4)ncnc3c2c2c1CCC2 2255398 CNTCGTWYKNCWER-UHFFFAOYSA-N 469.035 6.236 0 40 JKAB Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)COc1ccc2ccccc2c1 2269468 JOFQNASFJMPIBR-UHFFFAOYSA-N 463.649 7.328 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)n(-c2ccc(C)cc2)c2nc3ccccc3nc12 2276957 MGDCYGWPBAKDQS-OBGWFSINSA-N 476.536 5.711 0 40 JKAB Cc1cccc(-n2c(S[C@@H](C)C(=O)NCc3ccccc3)nc3sc4c(c3c2=O)CCCC4)c1 2314647 WNMDJMRUZVVOHK-SFHVURJKSA-N 489.666 5.431 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCc2c(Cl)cccc2Cl)o1 2422024 BNQLRHLOEPPTFT-SFHVURJKSA-N 480.417 6.477 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1 2450508 NIAYDDSOYGMTPU-UHFFFAOYSA-N 466.994 6.094 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CN4C(=O)N[C@]5(C[C@@H](C)CC(C)(C)C5)C4=O)cc3)sc2c1 2660947 QKRSYDROEUTYBD-SOKVYYICSA-N 490.629 5.347 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C 2664939 YONOJHIAQQBWBG-GOSISDBHSA-N 464.591 5.187 0 40 JKAB CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(C(=O)OC)c1C 2748432 VLQXETTUKOMBNZ-NTCAYCPXSA-N 456.608 5.275 0 40 JKAB CCN(CC)CCn1c(NC(=O)c2cc(-c3cn(CC)nc3C)nc3ccccc23)nc2ccccc21 2804816 DCUQUXMYFGOAKT-UHFFFAOYSA-N 495.631 5.370 0 40 JKAB COc1ccc2ccccc2c1/C=C1\N=C(c2cc(I)ccc2Cl)OC1=O 3212283 HWYUDTGCUWMEJV-WQRHYEAKSA-N 489.696 5.451 0 40 JKAB Cc1sc2nc(CSc3nnc(-c4ccccc4F)n3C3CCCCC3)[nH]c(=O)c2c1C 3271553 NJMRCGDHRCGSPF-UHFFFAOYSA-N 469.611 5.797 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 3271774 KDEXVBKIXSIGNZ-UHFFFAOYSA-N 478.883 5.846 0 40 JKAB COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)c1ccccc1 3312158 BXONNTBCGAPWLE-XDJHFCHBSA-N 455.432 5.437 0 40 JKAB Cc1ccc(CSc2nnc(-c3ccccc3Br)n2Cc2ccccc2)cc1 3332610 PAGUTUQQXSMMPY-UHFFFAOYSA-N 450.405 6.357 0 40 JKAB O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 3346848 HCUJOUQGERQDPL-UHFFFAOYSA-N 463.971 6.669 0 40 JKAB O=C(Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)NCc1cccc(C(F)(F)F)c1 3365404 HKCIQDIEAKINDV-UHFFFAOYSA-N 498.526 5.518 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)Sc1nc(-c3ccccc3)cs1)oc1ccccc12 3378604 FFTKOUSFPLGSIS-HNNXBMFYSA-N 460.580 6.837 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)N2CCCCCC2)cc1Cl 3563684 KYJVEGPTZTVTNJ-RGEXLXHISA-N 490.050 5.290 0 40 JKAB Cc1cccc(NC(=O)OCCN(CCOC(=O)Nc2cccc(C)c2)c2cccc(C)c2)c1 4823461 BATCCYXILYYZIY-UHFFFAOYSA-N 461.562 5.916 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 6135510 ANLFUEIHQUIZIZ-UHFFFAOYSA-N 457.599 5.498 0 40 JKAB Cc1ccc(NCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 6245398 WOVMXEMVCQGSKJ-UHFFFAOYSA-N 455.414 6.787 0 40 JKAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)O[C@H](C)C(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1 8384086 JVSALYRDPYJOGC-IEBWSBKVSA-N 493.943 5.308 0 40 JKAB COc1ccc(CN(CC[C@@]2(Cc3ccccc3)C[C@H](C)N(C)C[C@H]2C)C(C)=O)cc1OC 8398721 QMYJRGWDZJUCJC-WENCSYSZSA-N 452.639 5.032 0 40 JKAB O[C@H](CNCc1ccco1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 8432034 RYVUHZJKNGXKGM-AREMUKBSSA-N 472.588 6.872 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCN(Cc3ccccc3)CC2)cc1 8717705 MNJQYBSYPLIVRF-SANMLTNESA-N 458.005 6.184 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nc(Cc3ccccc3)c(C)[nH]2)c2ccccc2)c1 8719814 YTGNAXPNYKIYJT-VWLOTQADSA-N 455.583 5.984 0 40 JKAB COc1cccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(Cl)cccc23)c1 8722180 VPAIWEDWFMGSRU-UHFFFAOYSA-N 466.320 6.257 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3c(OC)cc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 8766497 KLRBYZQGHRKUEC-WIOPSUGQSA-N 462.933 5.686 0 40 JKAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(F)(F)F)cc1Cl 8831356 HRDVLRRZEWXXNL-UHFFFAOYSA-N 467.694 5.257 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl 8832726 DSVVOPGLSUQAQQ-UHFFFAOYSA-N 483.376 6.202 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cc5ccccc5cc4OC)ccc3O)nc2c1 8835209 NNHIVTNQCOBJDS-UHFFFAOYSA-N 497.576 6.051 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(Cl)c(C)cc4O)c3[C@H]2c2ccccc2)cc1 8845167 YREYFMXVVQKTFL-AREMUKBSSA-N 473.960 5.541 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3Cc3c(C)c(C)cc(C)c3C)CC2=O)c1 8871411 ZRQVYQZINXZYGE-JOCHJYFZSA-N 453.586 5.847 0 40 JKAB Brc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 9019227 STVJHWNMCLPTTI-QFIPXVFZSA-N 494.458 6.046 0 40 JKAB CN(C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C(F)(F)F)oc2c1 9159967 CVFXXMZUUOIHIN-UHFFFAOYSA-N 456.214 5.302 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc(Cl)c(Cl)c1 9307723 SYYAGRHJQSGIIL-UHFFFAOYSA-N 459.358 5.624 0 40 JKAB C[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9390389 WYMKOVWZVIPQSE-GFCCVEGCSA-N 466.979 5.134 0 40 JKAB Cc1ccc(Cn2nc(C)c(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)on3)c2C)cc1 9597898 NGQDHCYNQYHCDR-UHFFFAOYSA-N 455.345 6.071 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1 9599303 KZWLENMKPDCKBC-UHFFFAOYSA-N 480.848 6.880 0 40 JKAB O=C(Cn1ccccc1=O)Nc1nc(-c2ccccc2Cl)c(-c2ccccc2Cl)s1 9633847 AMPDTSBDVNMOIU-UHFFFAOYSA-N 456.354 5.584 0 40 JKAB COc1cc(C(=O)Nc2nnc(-c3ccccc3)o2)cc(Br)c1OCc1ccccc1 9670455 KQAIOXJVSWNQBK-UHFFFAOYSA-N 480.318 5.339 0 40 JKAB CC(C)c1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)(C)C)cc4)nnn3c3ccccc23)cc1 9829908 HONQFOYTOOAOBU-UHFFFAOYSA-N 499.640 6.275 0 40 JKAB C[C@H]1C[C@H](N(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 10153203 VTIPEJYCPRASAM-CPJSRVTESA-N 472.566 5.655 0 40 JKAB Cn1cccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(F)c(Cl)c1 12477752 XQRJEOQDEVPXCW-DEOSSOPVSA-N 488.028 5.645 0 40 JKAB Clc1ccc2oc(Sc3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)nc2c1 12551354 QTEZURAHVLZPCS-UHFFFAOYSA-N 495.029 6.136 0 40 JKAB Fc1ccc(C2=NN(c3ccccc3)[C@@H](c3cn(-c4ccccc4)nc3-c3cccnc3)C2)cc1 12574289 UBOMDBUGZCRMRA-MUUNZHRXSA-N 459.528 6.429 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)c2nnc(-c3ccc(Cl)cc3)o2)ccc1Cl 12578113 JIFXINZSQQDSLI-UHFFFAOYSA-N 488.352 5.100 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 12692861 RNGIUOPMOGAETF-GFCCVEGCSA-N 471.608 5.723 0 40 JKAB COc1cc(Br)c(CC(=O)Nc2ccccc2C(=O)Nc2cccc(F)c2)cc1OC 12739079 HPGRNXKSJVKAOI-UHFFFAOYSA-N 487.325 5.039 0 40 JKAB CC[C@@H]1CCc2nc3sc(C(=O)Nc4ccc(OC)cc4OC)c(N)c3c(C(F)(F)F)c2C1 12858104 ZEXDYEADVNCIFR-LLVKDONJSA-N 479.524 5.682 0 40 JKAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCC[C@@H]1c1nc2ccccc2s1 12984706 VTNAZWKCMRUSNE-CQSZACIVSA-N 457.802 5.238 0 40 JKAB CN(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)CC(=O)Nc1ccc(F)c(F)c1F 13016395 HYTMKZHXHOOZSD-UHFFFAOYSA-N 477.870 5.059 0 40 JKAB CCOc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccc(OC)c2OC)cc1 13026019 IVPOFYXNPMPLQQ-RUZDIDTESA-N 492.572 5.142 0 40 JKAB COc1ccc(N2C(=O)CC[C@@H](C(=O)N(c3ccccc3)c3nc(C)cs3)[C@H]2c2ccccc2)cc1 13074911 UWUCLCGTGADDDO-XNMGPUDCSA-N 497.620 6.309 0 40 JKAB CC(C)CCn1c(SCC(=O)N(C)C)nnc1-c1cc(-c2ccccc2)nc2ccccc12 13110188 RXIAZKKMRRLTJY-UHFFFAOYSA-N 459.619 5.387 0 40 JKAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1)C12CC3CC(CC(C3)C1)C2 13131627 PVPNBBPGIZWPKW-UBKHFURASA-N 492.685 5.377 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1 13141808 WOQRTCUBRFTZLS-UHFFFAOYSA-N 481.957 6.183 0 40 JKAB Cc1cc(CN2CCN(c3nc(CSc4ccccc4)nc4sc(C)c(C)c34)CC2)no1 13164428 DHPXRKPDNNUSOK-UHFFFAOYSA-N 465.648 5.219 0 40 JKAB COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2)c1 13497827 ACWUQKJKEWLIJJ-AREMUKBSSA-N 478.614 5.141 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2c(C)cc(C)cc2C)cc1 13498059 BVJXHOJUGBYTFJ-MUUNZHRXSA-N 490.669 6.058 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2ccccn2)cc1 13502360 ALNLONFABYGLPJ-RUZDIDTESA-N 477.630 5.374 0 40 JKAB C[C@H](NC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1)c1ccccc1 13584344 OHOBTPPUHGFZBL-KRWDZBQOSA-N 499.057 6.012 0 40 JKAB CC1(C)C[C@@H]([C@@H](CCNC(=O)C[C@@H](c2ccccc2)c2ccc(F)cc2)Cc2ccccc2)CCO1 13750482 HGCMFMSRDUFGOA-XEVVZDEMSA-N 487.659 6.918 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 13841778 GWHLSDARJPWLCH-UHFFFAOYSA-N 457.770 5.085 0 40 JKAB CCc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 14155388 NBMBTYDOPZJFDM-UHFFFAOYSA-N 477.413 5.698 0 40 JKAB O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCC[C@H]1c1nc2ccccc2s1 14161298 BFERESIFBUSERH-SFHVURJKSA-N 494.970 5.944 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 14277178 GVTXNMBVGYUAHS-OVCLIPMQSA-N 491.060 5.189 0 40 JKAB COc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)ccc1NC(=O)c1cc2ccccc2o1 14278738 VGZPPZZAMPSSFT-UHFFFAOYSA-N 478.932 6.143 0 40 JKAB c1ccc(-c2ccc(-n3nnnc3CC3N(c4ccccc4)CCN3c3ccccc3)cc2)cc1 16493219 YXPXPWOXQQJKPR-UHFFFAOYSA-N 458.569 5.225 0 40 JKAB CC[C@@H](Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1)C(=O)OC 16757963 JPTYEYFJWNQSBO-LJQANCHMSA-N 482.403 5.894 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)cc1 16890745 HLIUOXLDPOKWBY-UHFFFAOYSA-N 485.544 5.488 0 40 JKAB CCc1ccc(NC(=O)[C@@H](CC)n2cnc3scc(-c4ccc5c(c4)CCCC5)c3c2=O)cc1 16895691 HWTYAWACXLDMBF-XMMPIXPASA-N 471.626 6.156 0 40 JKAB Cc1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)c(C)c1 19810033 HBPSZZNQDXSBKE-UHFFFAOYSA-N 457.921 5.906 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 19856355 PJHBTERIFFAEOW-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 20049712 CBNBZTDZFVYUCF-XMMPIXPASA-N 485.049 5.728 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C(C)C)cc2)c(C)c1 20456535 AYPAZOJBTMWHPJ-HXUWFJFHSA-N 466.603 5.634 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccc(Cl)cc2C)cc1 22277490 GJZJEPHCVUAGOG-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2cccc(Cl)c2C)cc1 22277791 HDKUHLYHJIBJLT-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 22520787 URFWQTXMNBHYPB-DEOSSOPVSA-N 464.993 6.686 0 40 JKAB Cc1ccc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(C)c(C)c3)c2Cl)cc1C 22537741 KUGGJAGKTPOWCE-UHFFFAOYSA-N 455.816 8.400 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Br)c4)cc3n2)cc1 22572023 AWWUPMWHEOUSCD-UHFFFAOYSA-N 463.379 6.086 0 40 JKAB CCOc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2nc(-c3ccccc3)oc2C)cc1 23055145 FLACZWNOGCQPRC-UHFFFAOYSA-N 452.532 5.033 0 40 JKAB Cc1ccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)cc1 27020180 IDESUZBSNIXIGA-OAQYLSRUSA-N 467.447 5.010 0 40 JKAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)c2ccccc2)cc1 28207145 LWOHAUWJVJJPMZ-LJQANCHMSA-N 492.597 5.036 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 28208460 HABTWMFFMDVAME-UHFFFAOYSA-N 452.576 5.081 0 40 JKAB CCCN(c1ccc2sc(C(=O)NCc3ccco3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209249 LAESZYZWGDDYGF-UHFFFAOYSA-N 468.600 5.338 0 40 JKAB C[C@H]1Cc2cc(-c3cc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)no3)ccc2O1 28287016 ZRPNKQKWJHZSIX-NRFANRHFSA-N 479.580 5.212 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 30859259 MOWQUDDNDALACS-UHFFFAOYSA-N 470.978 5.310 0 40 JKAB O=C(O)c1ccccc1C(=O)Nc1cccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)c1 32609947 SPBUEZFZOHQANS-UHFFFAOYSA-N 454.269 5.661 0 40 JKAB Cc1ccc(-c2csc(N(C(=O)COc3ccccc3C(N)=O)c3cccc(C)c3)n2)cc1 32666662 POJRHYRYOILRMW-UHFFFAOYSA-N 457.555 5.270 0 40 JKAB O=C(c1cc(Br)ccc1OC(F)F)N1CCN(Cc2c(Cl)cccc2Cl)CC1 33796118 OSCIBVHWPCDNLG-UHFFFAOYSA-N 494.163 5.315 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N=C2O)cc(Br)c1OC 34701083 KEDCMBWRBZJAPJ-MHWRWJLKSA-N 489.391 5.090 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 35131963 ZMSWSZRHZIRCSF-JOCHJYFZSA-N 483.977 5.125 0 40 JKAB COc1ccc(NC2=NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)S2)cc1 35645271 POLYARZZAKLBBP-HYARGMPZSA-N 450.947 6.010 0 40 JKAB O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)OC(c1ccccc1)c1ccccc1 39974832 VDPUZURKXWJCKC-UHFFFAOYSA-N 462.596 5.039 0 40 JKAB CCN(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 39985450 YIDXNQWLDPEPKM-UHFFFAOYSA-N 479.385 5.435 0 40 JKAB COc1ccc2[nH]cc(CCn3ccc4c(cnc5c(-c6ccc(Cl)cc6)cnn54)c3=O)c2c1 40397333 ZBDYTOHUWKLAIV-UHFFFAOYSA-N 469.932 5.097 0 40 JKAB COC(=O)C1=C(Nc2ccccc2)C[C@H](c2ccccc2)N(c2ccccc2)[C@@H]1c1ccccc1 40898551 VJWVYCGBFCLUBC-PQHLKRTFSA-N 460.577 6.919 0 40 JKAB COc1cc(-c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(Br)cc1 41005069 HRWGJCKYCRITDA-UHFFFAOYSA-N 488.179 6.343 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3nc(C)cs3)n2-c2cccc(Cl)c2)cc1 44087270 STLAODOVXGHYGE-UHFFFAOYSA-N 471.007 5.697 0 40 JKAB Cc1nc(N2N=C3/C(=C/c4ccccc4Cl)CCC[C@@H]3[C@H]2c2ccccc2Cl)sc1C(=O)O 51330197 ONUOOOBDZQOZPY-VLFFJESKSA-N 498.435 7.258 0 40 JKAB CCCCc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)cc1 57511299 SDRVYMQVDZNQML-UHFFFAOYSA-N 462.937 5.200 0 40 JKAB Cc1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2c2cc(=O)[nH]c(NCc3ccccc3Cl)n2)o1 57773499 CMSWLPNHBBEDRR-VXKWHMMOSA-N 474.992 5.320 0 40 JKAB CCOC(=O)C(=Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1)C(=O)OCC 59485099 HKEWWOVSLSMFFR-UHFFFAOYSA-N 497.769 5.200 0 40 JKAB O=C(c1sc(-n2cccc2)nc1-c1ccccc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 61721257 SNICCDMHYPBUGZ-UHFFFAOYSA-N 463.990 5.378 0 40 JKAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5OCC)oc4C)ccn3n2)cc1 64977361 QTMSJKJAZXEJPN-UHFFFAOYSA-N 498.583 5.752 0 40 JKAB COc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1OC 67260471 UKSFQARDNIDVAF-UHFFFAOYSA-N 460.599 5.993 0 40 JKAB Cc1cccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4cc5c(cc4cc3Cl)OCCO5)C2)c1 79068636 AACWVOQYAWHYNY-JOCHJYFZSA-N 478.932 5.115 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3OC)C2)c(OC)c1 95945244 WUDVJVGFUMYJNQ-GOSISDBHSA-N 485.334 5.059 0 40 JKAB COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)ccc1OC(C)C 96222337 ALGPHAIKNIWTIU-HXUWFJFHSA-N 472.493 5.402 0 40 JKAB biogenic O=C(OCc1ccc(Cl)cc1)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CCC2 96398499 HUMYMNGJWCJIGF-SILNSSARSA-N 455.941 6.828 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C2/N=C(c3ccc(C)c(C)c3)OC2=O)cs1 96635139 XWGCZFRXOWUPGX-RGVLZGJSSA-N 451.935 5.442 0 40 JKAB Cc1cc(C)cc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@@H]3C2=O)c1 101003453 UEVQERKSIRJSAR-ZRBLBEILSA-N 477.358 5.117 0 40 JKAB CC(=O)OC1=C([N+](=O)[O-])C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 101023878 DGKDEDUBBLOJLK-FUCTVOQVSA-N 473.698 7.769 0 40 JKAB O=C1CC2(CCCCC2)CC(=O)C1C(c1cccc(O)c1)C1C(=O)CC2(CCCCC2)CC1=O 102476420 LKUINJXMBBACHT-UHFFFAOYSA-N 464.602 5.473 0 40 JKAB CCOc1cc([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102753228 LBUYNAOGDHTSOT-MQSCRBSSSA-N 499.350 5.149 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 106521248 AVKFGTIAJQZUGC-MYLOTTRVSA-N 474.626 5.709 0 40 JKAB CCOc1cccc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c1OCC(=O)O 106715522 JWSUYBDRFOBVLS-MFOYZWKCSA-N 482.341 5.092 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1Cl 107027779 UVKZYWMXWLPSHP-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)/C(=C\c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]21C 123316698 UIVIBLUYNMJHEU-CHACXQFRSA-N 476.789 9.162 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccccc4OC(F)(F)F)sc3n2)cc1 215752701 SOMSTIMHOXZWNN-UHFFFAOYSA-N 459.449 5.705 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222532447 MCXBAAUDRJFLLK-HFZDXXHNSA-N 466.666 5.647 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 222981742 LENNAYUWZALYRY-LEWJYISDSA-N 456.409 5.877 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 222983739 QPNTYCTULXLDAA-CYBMUJFWSA-N 490.258 6.175 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 223088691 WUMIPOZJUROCPW-SJORKVTESA-N 451.007 5.044 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 223260611 BBIYKYNLJSMAPH-WNCULLNHSA-N 474.670 5.475 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223311450 MHDVPBGDVBZZIP-QFIPXVFZSA-N 463.449 5.777 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223438199 QFKOELONDUUFRR-JWQCQUIFSA-N 485.565 5.221 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 223493078 YIKZPYREDFWMQW-OAQYLSRUSA-N 465.421 5.403 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(OCC)c(OCC)c1 223646764 XDVZUUIFAWSYHA-VWLOTQADSA-N 482.665 5.449 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223738152 AKICCWSDAYTTKM-FCHUYYIVSA-N 490.412 5.574 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(C(C)(C)C)cc1)[C@@H](C)C(=O)NC1CCCC1 223781688 ALCFSUJTBJCTDK-NRFANRHFSA-N 450.623 5.147 0 40 JKAB CCCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223804074 UXSJLERKZJAEJW-XMSQKQJNSA-N 459.428 5.104 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 223938740 PEFWBENYHMBJEV-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224171926 ARHAGTGQOMZBAK-SFHVURJKSA-N 481.489 5.725 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3cccc(OC)c3)c2)cc1 224259726 PAUSMYJZJRMVNK-UHFFFAOYSA-N 463.530 5.492 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1C 224281225 ORTHMYGOJQAWGE-RPBOFIJWSA-N 469.566 5.834 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)c1 224322647 VONRADJAOAKINY-CLJLJLNGSA-N 483.593 5.922 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224451953 ALESARAGVHXWDY-NDEPHWFRSA-N 488.647 5.876 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 224453185 WZOKBYVVRCZSHC-HSZRJFAPSA-N 493.500 6.342 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224478966 YFPNJOKYGRCYRH-BJKOFHAPSA-N 489.984 6.179 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 224544974 HYFNEVJXFUQTOU-FQEVSTJZSA-N 495.845 5.061 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1COc1cc(C)cc(C)c1C 224610545 ZXYXBDZWLQOUQI-UHFFFAOYSA-N 457.492 6.861 0 40 JKAB Cc1cccc(CN(C(=O)CCSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224796266 MRIZRBHZGIKMKT-MHZLTWQESA-N 474.670 5.642 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224841010 WSVISBQKONIXQY-HHHXNRCGSA-N 492.660 5.532 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)ccc1F 224913060 PPWNXLXWSHRFPT-LOSJGSFVSA-N 477.992 6.928 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)cc1Cl 224952674 MXISAEZQGLIDCE-RPBOFIJWSA-N 491.016 5.720 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1 224993705 QCJRQFQKHDLPRO-UHFFFAOYSA-N 488.849 6.587 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cn2)cc1C 225151268 RVYPDHXSZPIUPM-SVBPBHIXSA-N 496.640 5.410 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225177468 DEMXIALOHYJVTF-MHZLTWQESA-N 497.123 6.826 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2C)cc1 225212286 XKKPNEZQSMDEPH-ATWSJQDYSA-N 480.564 5.582 0 40 JKAB CCOc1ccc(Nc2cc(C)nc(NC(=S)N[C@@H](CC(=O)O)c3ccc(Cl)cc3)n2)cc1 225226945 LKIWODDQMDFUGL-IBGZPJMESA-N 485.997 5.083 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225281586 JNHIGGQFCUNXOB-UONOGXRCSA-N 490.258 6.175 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 225300589 SEXDDGSJIKDCIB-QHCPKHFHSA-N 487.427 5.859 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c1 225587301 WEACWISHLPRJLJ-SXOMAYOGSA-N 499.615 5.321 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)c1 225609214 RASQTDILCZSQHV-GOSISDBHSA-N 465.421 5.239 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)cc1 225616652 ZJZSCDXBNVLBKU-SVBPBHIXSA-N 499.615 5.321 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 225624074 PRHMISHZTBSOIN-UHFFFAOYSA-N 472.994 5.184 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225631530 COUHTIFENCYMTG-CYBMUJFWSA-N 476.231 5.785 0 40 JKAB COc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(CSc3ccccc3)cc1)CC(C)(C)O2 225682420 PDLQDTQZVGZCFJ-QHCPKHFHSA-N 464.656 6.576 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225978340 CNDORLIPSZSQFU-HDICACEKSA-N 455.647 5.205 0 40 JKAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)c4cccc(Cn5ccnc5)c4)C3)n2)c1 257229717 FZFOPFRDWDUTQI-SANMLTNESA-N 450.586 5.245 0 40 JKAB COc1cc(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)ccc1OCc1ccccn1 257247679 JAAHSMYAEQGMCI-UHFFFAOYSA-N 467.569 5.312 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@@H]3c3cncc(Cc4cccc(Cl)c4)n3)cc2)n1 257264099 LSXYYBIABJMEJT-HHHXNRCGSA-N 486.019 5.560 0 40 JKAB O=C1CCCC[C@]2(CN(CC(=O)N(c3ccccc3)c3ccccc3)C[C@H]2c2cc(F)cc(F)c2)N1 257310701 UGDZPIHSICCJRN-LITSAYRRSA-N 489.566 5.158 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccccc3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 257330809 XQDRXTONZHNZNY-HJNYFJLDSA-N 456.512 5.482 0 40 JKAB C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3Br)o2)S1 260769338 LPGZSQZZXOFPPQ-TVNIXMEMSA-N 458.356 5.833 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c(C)n(-c2cccc(Cl)c2)c1C 260927673 ZKVAJSAQELIMJE-IEZKXTBUSA-N 481.065 5.602 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccc(C)c(C)c2)cc1 260932725 MLOZQJUHERMPAX-XMMPIXPASA-N 478.658 5.610 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)c(Cl)c2)cc1 408552803 NYPYBQBLIRRYME-UHFFFAOYSA-N 488.993 5.038 0 40 JKAB COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1cccc2ccccc12 408560291 YODYOGDZVMXRIX-HHHXNRCGSA-N 475.997 6.859 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3C(F)(F)F)C2)c(C)c1 408590449 HHDIEVWCDOMSNI-MRXNPFEDSA-N 488.959 5.323 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2Cl)c1 408622997 CFFITPVNBFJESC-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408642314 MVCNEJYYHJVWLR-SFHVURJKSA-N 493.003 6.430 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3cccc(Cl)c3C)n2)cc1 408695569 RIUPEFZYSRULDX-UHFFFAOYSA-N 450.901 5.686 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(Cl)cc2)c1C 408697196 FXBLMQSNCRVIIC-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2s1)c1ccc(Cl)cc1 408749695 IWIGLFAKJJWKJJ-DLBZAZTESA-N 489.018 5.754 0 40 JKAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Br)c2)cc1 408776703 PTYGCJIKHCCTIT-UHFFFAOYSA-N 467.429 5.004 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(N3CCCCC3)o2)C1=O 408808578 MOFJWDFXKFGPNM-QBVVFBNISA-N 450.628 6.324 0 40 JKAB O=C1OC(c2sc3cc(Cl)ccc3c2Cl)=N/C1=C/c1cc(Br)ccc1O 408842959 KUKNNUHDZPBMIB-WUXMJOGZSA-N 469.143 6.021 0 40 JKAB Oc1nc(-c2ccccc2OCc2ccc(Br)cc2)nc2sc3c(c12)CCCCC3 408986012 BQJYSZIRFQHJSB-UHFFFAOYSA-N 481.415 6.674 0 40 JKAB COc1cc([C@@H]2NC(SCc3ccccc3Cl)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408994345 YQGUACVANSXXBK-VWLOTQADSA-N 492.044 6.503 0 40 JKAB CCc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409025681 YJFCFFLCRUHIQM-UHFFFAOYSA-N 477.413 5.698 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1OCC 409056960 FRKYQHXSYLLPTH-ODLFYWEKSA-N 478.364 5.496 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2ccc(Cl)cc2Cl)cc1 409060792 WAGNMYDZKRBTBI-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C1=O 409073532 VUEQFUCXFCPKOC-RNDVCUHJSA-N 489.380 5.594 0 40 JKAB CC1(C)OC(=O)C([C@@H](c2ccccc2OCc2ccccc2Cl)c2c[nH]c3ccccc23)C(=O)O1 409117312 MXXHKSXHOLGMOZ-DEOSSOPVSA-N 489.955 5.985 0 40 JKAB CCCc1sc2nc(SCc3ccc(Cl)c(Cl)c3)n(-c3cccc(C)c3)c(=O)c2c1C 409122004 WJQVJPCZFQYZFA-UHFFFAOYSA-N 489.493 7.616 0 40 JKAB C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 409138909 JPURRFMUFQPGDU-NQRZERFFSA-N 494.016 5.937 0 40 JKAB CC(C)(C)c1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(C(C)(C)C)c1O 409147040 UWZXEINGVVGYBC-OQKWZONESA-N 451.632 6.656 0 40 JKAB O=C(CCC(=O)OCC(=O)c1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccc1Cl 409182157 ILUIKMIQJGHDRD-UHFFFAOYSA-N 463.839 5.657 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C1=O 409214017 WTBKVABBYVKAIS-UCQKPKSFSA-N 497.016 6.031 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OCC 409223520 FSVWYAHMXHYCSP-JAIQZWGSSA-N 492.956 5.342 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCc2ccccc2Cl)n1C 409363838 JGMAXSFEMNRTCL-GOSISDBHSA-N 483.852 6.195 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccc(Cl)cc1Cl 409393045 VBWKWDBUQIZBEH-UHFFFAOYSA-N 491.396 5.152 0 40 JKAB CCc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 409412666 ZFJHUGMLWRXUMQ-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB CCCCc1ccc(-c2c(C(=O)O)n(Cc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1 585090205 LZWYBCOXPSCLQZ-UHFFFAOYSA-N 467.487 7.296 0 40 JKAB O=S(=O)(c1nc(-c2ccccc2)oc1-c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1 585152395 ZASHELCVDWXRKR-UHFFFAOYSA-N 497.979 5.312 0 40 JKAB COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCCN3[C@@H](C)CCC[C@H]3C)CCCO2)cc1 585262485 FJMWHCMKAXFBAL-KERYWQKISA-N 482.640 5.362 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCC[C@@]3(CCCCCCOc4ccccc4C(=O)NC3)C2)cc1 643563160 WOEIRVRZILTWOY-SSEXGKCCSA-N 476.661 5.979 0 40 JKAB O=C(c1ccncc1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3)C2)CC1 643568625 AVGVKTKPTFYZHJ-UHFFFAOYSA-N 483.656 5.612 0 40 JKAB O=C(CCCOc1ccccc1F)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643576419 YOKCKVYMVLDNIS-UHFFFAOYSA-N 478.564 6.154 0 40 JKAB CC(C)(C)CC(C)(C)c1ccc(Oc2c(F)cc(C(F)(F)F)cc2F)c(Br)c1 1504250436 MEOXXVHKZIZBPT-UHFFFAOYSA-N 465.300 8.252 0 40 JKAB Cc1ccccc1CN1CCCCCCCN(C(=O)c2ccncc2)c2ccc(C(=O)O)cc2C1 2037949718 UDCDBXJXKXNLMT-UHFFFAOYSA-N 471.601 5.701 0 40 JKAB COc1cccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(-c4ccccc4)nn32)c1 645524 UCTBRTWMXXOHHL-HSZRJFAPSA-N 455.493 5.020 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cc(Cl)ccc2I)cc1)c1ccco1 722479 PAYLEDGQOZVEEA-UHFFFAOYSA-N 466.662 5.042 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccccc3)cc12 844096 KXYOSIVRPWJMTD-UHFFFAOYSA-N 463.511 5.018 0 40 JKAB CC(C)(C)OC(=O)N[C@H](C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1)c1ccccc1 1808489 ODUFAHFOQVUHPD-DEOSSOPVSA-N 487.508 5.757 0 40 JKAB biogenic Cc1ccc(C(=O)Nc2ccccc2C(C)C)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O 1953990 MRTCFSSPGQFOQR-UHFFFAOYSA-N 487.987 5.802 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Br)c4)ccc3o2)cc1 2052464 MZCIOXZEKAWNRT-UHFFFAOYSA-N 496.386 5.783 0 40 JKAB COc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)cc1 2079649 WDLYUECANYEANK-UHFFFAOYSA-N 461.514 5.249 0 40 JKAB COC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1cccc(OC(C)C)c1 2088379 NKXHWDHILDZXHB-UHFFFAOYSA-N 455.532 5.258 0 40 JKAB Cc1c(OCc2ccc(Br)cc2)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 2121182 DKFQPERWUPTBMN-UHFFFAOYSA-N 489.321 6.216 0 40 JKAB biogenic CCOc1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccc(C)cc1 2221676 ZQVPVPOEJGGWLN-UHFFFAOYSA-N 464.616 5.358 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3ccc(F)cc3)sc2c1 2236738 PWWMICLFIGQPIP-QFIPXVFZSA-N 472.497 5.609 0 40 JKAB O=C(Nc1ccccc1)c1ccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 2295935 LVZQLPIPRGIIJR-UHFFFAOYSA-N 450.929 6.946 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)s1 2401544 ZSKDLQGAUOZJTM-JOCHJYFZSA-N 491.588 6.029 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NC4CCCCC4)nnc23)cc1 2652623 KZVVUWHNYUDNEO-GOSISDBHSA-N 489.645 5.088 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2ccc(Br)cc2)c1 2684231 ZVCNMVAYNXIBEV-UHFFFAOYSA-N 464.388 5.980 0 40 JKAB COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc(C)cc5C)cc4)nc3c2c1C 2804509 YTRBUFWQJVLAEU-UHFFFAOYSA-N 458.543 5.297 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1sccc1OCc1c(Cl)cccc1Cl 3134821 NCLIIAXHENFEAQ-UHFFFAOYSA-N 457.176 6.649 0 40 JKAB Cc1ccc(N[P@@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3)N2C)cc1Cl 3197721 ZATGFQIXKZMBAT-XIFFEERXSA-N 475.920 6.097 0 40 JKAB Cc1cc(C)c2nc(NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4F)c3)sc2c1 3227903 TWRHSPUENBAYQL-UHFFFAOYSA-N 455.536 5.105 0 40 JKAB COC(=O)c1ccc(COC(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)cc1 3249880 IRXTYHSZTNHMGL-UHFFFAOYSA-N 487.508 5.071 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2cccc(C(F)(F)F)c2)c1 3249934 YUUOVERTENZMGE-UHFFFAOYSA-N 490.547 5.773 0 40 JKAB C[C@@H](OC(=O)c1sc2cc(Cl)ccc2c1Cl)C(=O)Nc1ccc2c(c1)OCCO2 3347954 MDBUCCNMIZIILI-SNVBAGLBSA-N 452.315 5.163 0 40 JKAB Cc1ccc(Nc2nc(COC(=O)c3c(C)nn(Cc4ccccc4)c3Cl)cs2)cc1 3364581 XFNJTTMGVGTDFJ-UHFFFAOYSA-N 452.967 5.759 0 40 JKAB O=C(CCc1ccccc1)Oc1ccc(Sc2ccc(OC(=O)CCc3ccccc3)cc2)cc1 3409858 RFVYGSDVXYDXEM-UHFFFAOYSA-N 482.601 6.914 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(-c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)cs1 3443760 UYMKAQHSFIELES-HXUWFJFHSA-N 473.598 5.558 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C)cc2s1 3666204 CDJOORRDEFPAFT-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB O=C(NCCCCNC(=O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 4016755 UEDUYYSYLWFCRR-UHFFFAOYSA-N 476.620 5.663 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6089982 FBZQNTZZBHWPFX-UHFFFAOYSA-N 493.610 5.116 0 40 JKAB CCCCNS(=O)(=O)c1ccc2c(c1)nc(SCc1ccccc1Cl)n2CCCC 6198942 YGBBOZZTDPFTHH-UHFFFAOYSA-N 466.072 5.861 0 40 JKAB O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 6244421 CGMZCHWPUZTUQY-UHFFFAOYSA-N 473.945 5.208 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCC(Cc4ccccc4)CC3)cc12 6322056 AEFQGNOHBWRAKU-NDEPHWFRSA-N 496.659 5.291 0 40 JKAB COc1cc2c(cc1NP(=O)(Oc1cccc(C)c1)Oc1cccc(C)c1)oc1ccccc12 8434781 IFTWTYRSNYGQOH-UHFFFAOYSA-N 473.465 7.889 0 40 JKAB O=[S@](Cc1cc(Oc2ccc(Cl)cc2)nc(-c2ccccc2)n1)c1ccc(Cl)cc1 8762862 BIZZWCXANJIREX-PMERELPUSA-N 455.366 6.551 0 40 JKAB COc1ccccc1CN1CC(=O)N2C[C@@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789096 IDLGLFLPTPHIPZ-ZTOMLWHTSA-N 499.998 5.062 0 40 JKAB biogenic Cc1ccc(-n2c(SCc3nc4ccc(Cl)cc4n3CCO)nnc2-c2ccncc2)cc1C 8826057 IQBWTSPVFZFHGX-UHFFFAOYSA-N 491.020 5.234 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8835237 CVUBZUKHZVEUJF-UHFFFAOYSA-N 487.364 6.133 0 40 JKAB CCC(C)(C)[C@@H]1CCc2oc3cc(C)c(NS(=O)(=O)c4ccc(Br)cc4)cc3c2C1 8870293 ADJGJBWFQLXAMD-MRXNPFEDSA-N 490.463 6.846 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OCCO)cc2)cc1 8919054 GKPVKNQILMMMHZ-ILBGXUMGSA-N 495.373 5.071 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccc2ccccc2c1 8923551 QKMLTUMHKNLYPM-HHHXNRCGSA-N 476.359 6.154 0 40 JKAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)CCCCCNC(=O)OCc3ccccc3)c12 9033944 VKGUOTWOOXMEJY-UHFFFAOYSA-N 479.573 5.836 0 40 JKAB biogenic O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1 9062163 UUGCXRRZBVZFLP-NTEUORMPSA-N 471.498 5.018 0 40 JKAB CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 9064801 VPLCZDCAZVCQOD-GFCCVEGCSA-N 463.386 6.599 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SCc3ccc(Cl)cc3)c1C2 9116343 HOYHACUCXBGNBD-UHFFFAOYSA-N 479.964 6.121 0 40 JKAB CCc1ccc(S(=O)(=O)c2cn(CC)c3cc(N4C[C@@H](C)C[C@@H](C)C4)c(F)cc3c2=O)cc1 9119211 GNVLSQFPOABLLI-HDICACEKSA-N 470.610 5.038 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)o2)cc1OC 9120401 FMIGPVPREXRERA-UHFFFAOYSA-N 474.753 5.445 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)N(C2=N[C@H](C)CS2)c2ccc(Cl)cc2)cc1 9125576 RBLJAJPWKMLLRO-CQSZACIVSA-N 455.967 5.662 0 40 JKAB O=C(Nc1ccccc1F)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238082 GMXJDPYXFKNBCP-UXHICEINSA-N 465.941 5.135 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 9260870 BEGAWGTWKCJRJP-WOJGMQOQSA-N 461.923 5.072 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 9308883 KINFZTMWIMBGNY-UHFFFAOYSA-N 478.961 5.090 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)cc1Cl 9309369 YTSOCZNKCTVGEY-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCC3 9375443 WWORHUQOIPXZKO-UHFFFAOYSA-N 454.020 6.700 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 9410362 VSIHVXJNRRILEB-WFASDCNBSA-N 478.780 6.061 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1c[nH]c2ccccc12 9561819 IVGFTXOZTFMGGG-UHFFFAOYSA-N 471.561 5.272 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCS[C@H]1c1ccccc1F 9711997 PWYPYVFNALAGBG-QHCPKHFHSA-N 479.606 5.267 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(-c4cccs4)n3C3CC3)cs2)c1OC 9814738 POSGKBBCHBBKEA-UHFFFAOYSA-N 456.618 5.775 0 40 JKAB COc1ccc2ncc(C(=O)c3ccc(C)c(C)c3)c(S(=O)(=O)c3ccc(C)c(C)c3)c2c1 9847524 ZJOSECCKIGVXEZ-UHFFFAOYSA-N 459.567 5.541 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1OCCC 11915534 UQTUVCWGQLQQKL-GOSISDBHSA-N 453.539 5.337 0 40 JKAB COc1ccc(-c2cc(-c3cccs3)nc3sc(C(=O)c4ccc5c(c4)OCO5)c(N)c23)cc1 12249823 GTIWORLMTMAQOZ-UHFFFAOYSA-N 486.574 6.242 0 40 JKAB COc1cccc(-c2cn(-c3cccc(C(F)(F)F)c3)c(SCC(=O)Nc3ccc(C)cc3)n2)c1 12311795 UKRNDMOKAKWJLE-UHFFFAOYSA-N 497.542 6.606 0 40 JKAB CC1(C)C(C(=O)N(CCN(Cc2ccccc2)C(=O)C2C(C)(C)C2(C)C)Cc2ccccc2)C1(C)C 12402027 FYTKCTUCJPNRHQ-UHFFFAOYSA-N 488.716 6.408 0 40 JKAB Cc1cc(C)cc(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1 12483335 ZXYLBGBUIJOANK-HHHXNRCGSA-N 460.643 6.131 0 40 JKAB O=C1N(Cc2ccccc2)c2ccccc2[C@]12Oc1ccccc1[C@@H]1CC(c3ccc(F)cc3)=NN12 12562742 OBUOUVHKMPWPGY-FIBWVYCGSA-N 475.523 5.769 0 40 JKAB CN1c2ccccc2C(C)(C)[C@]12C=C(c1ccccc1)C=C(c1ccccc1)[C@@H]2C(=O)c1ccccc1 12564899 TZCJSXRXUJNDMK-FHPVIJFVSA-N 481.639 7.833 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@H](C)C2 12566329 JFEMLVUKXMCDEG-HLFFORHSSA-N 472.695 5.571 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1ccc(O)cc1)C1CCCC1 12635980 BCPSWGBMNOOUEZ-AREMUKBSSA-N 457.574 5.125 0 40 JKAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)N1CCC[C@@H]2CCCC[C@@H]21 12640936 CTFQYEMNOSQQKT-UGKGYDQZSA-N 480.609 5.259 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)/C(=C/c1ccccc1)c1ccccc1 12682264 LAEJXEMJNGSFPF-LYBHJNIJSA-N 472.585 5.500 0 40 JKAB COc1ccc2cc(CN(C)C(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)ccc2c1 12790617 NAQGQQQLZGFJRS-UHFFFAOYSA-N 474.630 5.345 0 40 JKAB O=C([C@H]1CCCC[C@@H]1c1nc2ccccc2s1)N1CCN(Cc2csc(-c3ccco3)n2)CC1 12801644 HSXGEDZGQDMSSB-PMACEKPBSA-N 492.670 5.631 0 40 JKAB CC(C)OCCCn1c(SCc2csc(-c3ccc(F)cc3)n2)nc2ccccc2c1=O 12807376 ZFOFUYHHDPNCDE-UHFFFAOYSA-N 469.607 5.767 0 40 JKAB COc1ccc([C@H]2CN3C(=O)CN(Cc4ccccc4Cl)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12874146 FBXAUGXHYMAFOM-MNNSJKJDSA-N 499.998 5.062 0 40 JKAB biogenic COc1ccc(CN(C)[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1OC 13074215 HECYHYRXNWZJIU-HSZRJFAPSA-N 458.480 5.534 0 40 JKAB Cc1ccc(C)c(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2F)CCCC4)c1 13101742 YDCYYAZDPCEEJK-UHFFFAOYSA-N 478.614 6.057 0 40 JKAB CCOC(=O)C(C)(C)[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OCc4ccccc4)CC[C@@H]32)C1 13408569 VNGJFXUXGJXUPC-DAQYQVGASA-N 496.732 6.935 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)Cc2cccs2)o1 13497520 FHKFTDRCJRZMPG-RUZDIDTESA-N 450.604 5.063 0 40 JKAB CCC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500149 GAWAHBGTGCVOON-HHHXNRCGSA-N 484.648 5.352 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500453 RUYPURMEWLAMSH-SANMLTNESA-N 488.636 5.629 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13501068 ZZXDKJQYSOWEGW-XMMPIXPASA-N 462.642 5.533 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13501094 CVODEOFKUNAGRZ-HHHXNRCGSA-N 498.675 5.660 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)c1ccccn1 13502154 KVDPCODSVIPICL-MHZLTWQESA-N 455.602 5.265 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCc3cccc(C)c3)ccc2Cl)cc1 13674777 OYLDSBYEGCDZPG-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB O=C1C[C@@H](c2ccccc2OCc2ccccc2Cl)c2c(O)nc3nc4ccccc4n3c2N1 13692595 RCYICQLRKUPSLS-KRWDZBQOSA-N 470.916 5.295 0 40 JKAB Cc1ccnc(O[C@@H](C(=O)O)C(OCCC2CCCCC2)(c2ccccc2)c2ccccc2)n1 13896125 QFCDFXCVXQZXHB-VWLOTQADSA-N 460.574 5.548 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C\c1ccc(OCc2ccc(I)cc2)cc1 13924933 POQQUXSSROHMIP-STZFKDTASA-N 481.289 5.215 0 40 JKAB CCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 13936125 GMWZIESKJVNHRT-UHFFFAOYSA-N 461.996 5.348 0 40 JKAB CCc1sc(NC(=O)c2cc3ccccc3oc2=O)nc1-c1ccc(Cc2ccccc2)cc1 13944077 ZZXACABNLZPFBC-UHFFFAOYSA-N 466.562 6.322 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(Cl)cc1 14270090 KMPPVFVDDUTUNS-SOFGYWHQSA-N 451.762 6.433 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc(C)c1Cl 14291040 ICJNZAVZVNXUNG-UHFFFAOYSA-N 498.454 5.950 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 14359896 TVIOIFPTYVECSS-UHFFFAOYSA-N 474.985 5.180 0 40 JKAB Fc1ccc(-n2c(SCCOc3ccc(Br)cc3)nnc2-c2ccncc2)cc1 14676143 ZAISLYHAKIBSEF-UHFFFAOYSA-N 471.355 5.402 0 40 JKAB Cc1sc2nc(SCCOc3cccc4ccccc34)n(-c3ccccc3)c(=O)c2c1C 15230378 CGFNSOFFENIQHC-UHFFFAOYSA-N 458.608 6.388 0 40 JKAB Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(Br)cc1 15911102 NAJVIQBMLMJHQK-UHFFFAOYSA-N 487.354 5.384 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)CN3CCCCC3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 15946535 UOOWGHVDECGBGK-SFHVURJKSA-N 483.678 5.584 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=S)Nc1ccc(Cl)c(Cl)c1 16237667 NEEBPMCWJIUADX-UHFFFAOYSA-N 470.422 5.436 0 40 JKAB COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)cc(Br)c1OCc1ccccc1 16408735 FMRIDXQLTOMQAF-WOJGMQOQSA-N 481.321 5.721 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4s3)cc2)cc(OCC)c1OCC 16688395 HXOSVJCHWKATNV-UHFFFAOYSA-N 476.598 6.720 0 40 JKAB Cc1cccc(C)c1NC(=O)Cn1nc(CNc2cccc(Cl)c2)n(-c2ccccc2)c1=S 16769425 VYEOKCGUKOVDMJ-UHFFFAOYSA-N 478.021 5.924 0 40 JKAB Cc1ccc(S[C@@H]2CSc3nc(=O)c4c5c(sc4n3[C@@H]2c2ccccc2)CCCC5)cc1 16779166 ZVOVFWJSITYQJN-FYYLOGMGSA-N 476.692 6.501 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(Cl)cc2)c(C)c1 16789618 QLLPWTTYVDEMRZ-UHFFFAOYSA-N 469.035 5.921 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2OCc2ccc(F)cc2)n2ncnc2N1 17086326 LLAYWJIBAVTKHJ-DEOSSOPVSA-N 489.938 5.577 0 40 JKAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 17245250 XWMKZELVWJZPNQ-SFHVURJKSA-N 491.638 5.779 0 40 JKAB CC1(C)CC(=O)C(C(c2cccc(OCc3ccccc3)c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 18028825 OAKOEGLHHUJPRE-UHFFFAOYSA-N 474.597 5.498 0 40 JKAB Clc1ccc2c(c1)C[C@H](N1CCN(Cc3ccccc3)CC1)c1ccc(Cl)cc1S2 19370859 XLSBPHGLPITZQG-QHCPKHFHSA-N 455.454 6.560 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2ccc(Cl)cc2Cl)N(C)S(=O)(=O)c2ccccc2)cc1 19935983 NCYXDJNVXNXUFA-QFIPXVFZSA-N 493.412 5.393 0 40 JKAB COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4ccc(OC(C)C)cc4)nc23)cc1OC 20070536 NPFWMQWHQMVATR-UHFFFAOYSA-N 471.479 6.195 0 40 JKAB O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 20139958 HCMVZVZEUWFAGC-UHFFFAOYSA-N 462.716 6.911 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1sc2ccccc2c1Cl 20528588 XCKMWQDDUXRQSP-UHFFFAOYSA-N 467.900 5.018 0 40 JKAB C[C@H](c1ccccc1)n1c(SCc2nc(-c3ccc(F)cc3)no2)nc2ccccc2c1=O 21108258 MHYHUZUNUDIDEB-MRXNPFEDSA-N 458.518 5.487 0 40 JKAB COc1ccc(CN(CC(F)(F)F)C(=O)Cc2ccc(OCc3c(C)noc3C)cc2)cc1 21975523 WGPZAMOYFJAWPP-UHFFFAOYSA-N 462.468 5.013 0 40 JKAB O=c1[nH]c(CN(Cc2ccc3c(c2)OCO3)C2CCCC2)nc2scc(-c3ccc(F)cc3)c12 22014999 IAAWUGZMNCJBLF-UHFFFAOYSA-N 477.561 5.464 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1ccc(F)cc1 22110202 CATYGEBAONAATO-UHFFFAOYSA-N 470.957 5.731 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccc(Cl)cc2C)cc1 22277459 LIYQEYIDYCSOPD-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c(C)c1 22526642 IDAAHGGSYSYORM-IBGZPJMESA-N 471.022 5.414 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(=O)OC(C)C)cc1C 22710684 CBIYVVJYYWBBBA-UHFFFAOYSA-N 474.582 6.813 0 40 JKAB C[C@@H](Sc1ncnc2scc(-c3ccc(F)cc3)c12)C(=O)c1ccc(NS(C)(=O)=O)cc1 23223412 DBNSWBDYLPSGPT-CYBMUJFWSA-N 487.603 5.232 0 40 JKAB Cc1cc2oc(=O)cc(CSc3nnc([C@@H](C)N(C)C)n3-c3ccc(F)cc3)c2cc1C 23483177 JOPFZLWFLULYRI-MRXNPFEDSA-N 452.555 5.045 0 40 JKAB CSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1nc(-c2ccc(Cl)cc2)c(C)s1 24836650 JPNNNDWTONQIAB-UHFFFAOYSA-N 456.980 6.105 0 40 JKAB CC1=C[C@@H](CNC(=O)Nc2cccc(F)c2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 30881858 VPVSPBNEAOBJBQ-HWBMXIPRSA-N 466.601 5.246 0 40 JKAB biogenic,in-vitro Cc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1C 32114830 GLCSUIJFFXSMHY-UHFFFAOYSA-N 456.929 6.936 0 40 JKAB Cc1ccc(N2[C@@H](c3ccc(Cl)cc3)c3ccc4ccccc4c3O[C@@H]2c2ccc(Cl)cc2)cc1 33903993 ONWHVQIDBHBKFS-IGYGKHONSA-N 496.437 9.142 0 40 JKAB Cc1ccc2c(c1)c1ncn(C[C@@H](C)c3ccccc3)c(=O)c1n2Cc1c(F)cccc1Cl 35400801 VIERWWLEDORZQP-GOSISDBHSA-N 459.952 6.304 0 40 JKAB O=C1S/C(=C\c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1ccc(F)cc1Cl 38179617 SNUYPASCNBURJD-ZWSORDCHSA-N 465.731 5.959 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2sc(-c3ccsc3)nc2C)cs1 39996353 QFZMIACTZBQKPB-UHFFFAOYSA-N 469.613 5.483 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C(C)C)cc2)cc1C 44885398 NIGQOYBVXMOBCZ-FQEVSTJZSA-N 466.603 5.634 0 40 JKAB Cc1[nH]c2ccccc2c1C1CCN(Cn2nc(-c3ccncc3)n(Cc3ccccc3)c2=S)CC1 48343185 PHZLGTDXQWGKAK-UHFFFAOYSA-N 494.668 6.151 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 57315727 OBGSZOAMLKFKCE-UHFFFAOYSA-N 450.336 5.789 0 40 JKAB COc1cc([C@H]2NN=C(c3ccccc3)S2)cc(Br)c1OCc1ccccc1 59409187 PDRCPGZNJRWTID-QFIPXVFZSA-N 455.377 5.734 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3sc4ncccc4c3N)n2Cc2ccco2)c1C 64370105 ZXQYXBINGIMZIM-UHFFFAOYSA-N 490.614 5.126 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccsc3c2=O)c1C 67217115 GSFPORNODMYNEH-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB O=C(Nc1ccccn1)c1cc2cc(Br)ccc2o/c1=N\c1cccc(Cl)c1F 67295110 QMHUHDHHJAZXJL-QLYXXIJNSA-N 472.701 5.868 0 40 JKAB Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)n2)cc1 71113375 QVHWRWLIQGTKNW-LJQANCHMSA-N 485.563 5.340 0 40 JKAB C[C@H](NC(=O)Nc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F)c1cccc(OC(F)F)c1 71853378 UAYHXFKSRPKCJQ-AWEZNQCLSA-N 493.432 6.442 0 40 JKAB O=C(N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCc1ccccc1)OCc1ccccc1 96581677 NEEQHKCGIQMGHR-GDLZYMKVSA-N 494.591 5.420 0 40 JKAB CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(OC(F)(F)F)cc3)N(c3ccccc3)O[C@H]2C1=O 102760023 CICFCRFDQMHNBT-YTFSRNRJSA-N 498.457 5.035 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(NC(=O)c4cccs4)cc3)o2)cc1C 107603629 FMKILAKWWMXXJP-UHFFFAOYSA-N 475.595 6.004 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OC(C)=O 214924264 FYBOWPCNXFFJMY-YBFXNURJSA-N 476.348 5.010 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 222591319 PAQSBXDKJYZDDP-QHCPKHFHSA-N 459.030 5.348 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(C)c1 222836955 XPWGMESJSSWKBL-XMMPIXPASA-N 469.412 5.230 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 222943136 RRGCLXKOXPUDCZ-ZDUSSCGKSA-N 490.258 6.175 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)N[C@H](C)CC)cc1OCC 223071498 GRCWBLKHKCPEBR-WOJBJXKFSA-N 489.056 5.402 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 223129454 RQTBVBPMWSSXQL-HXUWFJFHSA-N 489.454 5.087 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n(-c2cccc(Cl)c2)c1C 223297060 ZKVAJSAQELIMJE-FTBPSBKWSA-N 481.065 5.602 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1)c1cccc(Cl)c1 223313730 LOGDIFUSFDVSFR-UHFFFAOYSA-N 499.017 5.077 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 223346945 PKPAMYOOQZQDNH-LJQANCHMSA-N 451.394 5.094 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 223370372 OIRSLLHADXYPRD-UFHPHHKVSA-N 456.630 5.401 0 40 JKAB COc1cc(C)c([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1C(C)C 223390880 NBGUVPMPEPRIJX-MRXNPFEDSA-N 462.637 5.124 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccccc1 223399570 LFXTZWPDDDGWCM-DNQXCXABSA-N 490.426 6.277 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1Cl 223403140 CXIUUGDEQVLMCB-LOSJGSFVSA-N 460.002 6.476 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223435471 YRMBZYNRJKXNAD-FQLXRVMXSA-N 490.632 6.207 0 40 JKAB CCC1(CC)C[C@H](NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c2ccccc2O1 223755365 HPDLHTWFXGGHIV-BEFAXECRSA-N 499.460 5.347 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 223791637 UPPHDGCPDAHKHA-QHCPKHFHSA-N 461.071 5.605 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1 223835748 DWBXDZZNYJSTQD-CQSZACIVSA-N 473.853 5.433 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224024042 FKLFPIOHHHNYFN-VWLOTQADSA-N 498.664 5.149 0 40 JKAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224107167 LOPPHHAQRPIXJR-UHFFFAOYSA-N 484.021 5.143 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 224218266 ZLJIIGQYZDMUDH-LOSJGSFVSA-N 460.002 6.789 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1cc(C)cc(C)c1C 224277960 PXLMILPERARVEX-UHFFFAOYSA-N 478.803 7.412 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 224349837 HFCUCJJGMBBHJO-UIOOFZCWSA-N 474.029 7.043 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1 224352432 MKLPRNJJFMGBLS-GOSISDBHSA-N 481.489 5.725 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224356386 PILKGCMVAUGJKO-HHHXNRCGSA-N 491.075 6.054 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224447895 OLXBGCCGDKDCJP-RPWUZVMVSA-N 473.529 5.664 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(OC)c2)cc1 224542112 MACNGSJSZPNAIC-CLJLJLNGSA-N 470.598 5.457 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(CC)cc1 224606470 BSSMJWHSLBOHRM-GDLZYMKVSA-N 486.656 5.357 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 224614664 HAARSSGGGUCMFD-MRXNPFEDSA-N 453.435 5.169 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224630065 DCDFMHVZVQSIDB-DEOSSOPVSA-N 471.041 5.244 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224813343 FFZKHSXXVVKAAF-GDLZYMKVSA-N 486.656 5.662 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)c1 224855538 LNSZIVUXIOFONP-DQEYMECFSA-N 456.571 5.067 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1Cl 224952802 XRRHDYPRGJYNSB-ZEQRLZLVSA-N 495.435 6.365 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 225056571 YYWJXNJHGCZWST-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB CC1=C[C@@H](CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2cccc(C)c2[nH]1 225399214 KLXLHOCNHOKFLY-HPAIXVDQSA-N 465.638 5.276 0 40 JKAB biogenic,in-vitro CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225630714 UYYQTYZLVOEVEP-KRWDZBQOSA-N 479.448 5.612 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 225643938 OHBCGBOGFZDLSM-HTAPYJJXSA-N 465.034 5.434 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2cc3c(cc2OC)CCCC3)cc1 225785751 SLSWFYHVJLVFBC-UHFFFAOYSA-N 473.978 5.829 0 40 JKAB CCN(CC(=O)Nc1ccccc1Sc1ccccc1)S(=O)(=O)c1cc(C)ccc1C 225934898 DXORAVPGDKQUKS-UHFFFAOYSA-N 454.617 5.104 0 40 JKAB COc1ccc(S(=O)(=O)NC[C@@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)cc1C 226078527 IOFATHVLOIXNOR-UPRLRBBYSA-N 469.691 6.116 0 40 JKAB Cc1c(N)cccc1NC(=O)c1ccc(-c2ccc(Br)cc2Br)o1 226765472 IXMRTLDKSANTTO-UHFFFAOYSA-N 450.130 5.615 0 40 JKAB COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)c4nccc5ccccc45)CC3)C[C@@H]1C(C)(C)O2 257212759 CEVBFDNJJSGMIJ-JYFHCDHNSA-N 472.585 5.415 0 40 JKAB COc1cccc(-c2cc(-c3cc(CC(=O)O)ccc3OCC(C)C)nn2CC(C)C)c1OC 257223109 DVXCNRLUCQKNCP-UHFFFAOYSA-N 466.578 5.552 0 40 JKAB Cc1nccn1Cc1cccc(C(=O)N2CCC[C@H](c3cccc(Oc4cccc(F)c4)n3)C2)c1 257236676 HDEOYLCKHKFRHF-QHCPKHFHSA-N 470.548 5.586 0 40 JKAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccccc2Cl)C1)N1CCCCC1 257318302 VNHAJULBZLYTPY-AREMUKBSSA-N 472.988 5.183 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2c2ncc(C(=O)O)c(COc3cc(C)c(Cl)c(C)c3)n2)c1 257330800 XQDBDJKBKUYZEH-JOCHJYFZSA-N 497.979 5.383 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@H]2CCCO2)N1c1ccc(Oc2ccccc2)cc1 260910238 CLJDVRJIVAAUIG-RYRVMRHHSA-N 496.636 6.032 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408586506 AKZFIDFPIBYBQM-LJQANCHMSA-N 483.804 5.175 0 40 JKAB CCOc1ccc(N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)cc1 408626094 LTEWMXJXGGGAHD-UHFFFAOYSA-N 466.386 5.796 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cc2c(ccc3ccccc32)o1 408629908 KFGJTHKQEONONI-UHFFFAOYSA-N 476.941 6.293 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@@H](C(=O)O[C@H](C)C(=O)c4ccccc4)CC3=O)cc2)c1 408639809 ZVWNGTCFVBPDAR-GGAORHGYSA-N 485.580 6.078 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Br)cc2)c2ccccc2Cl)cc1 408688138 VUQHCLVKFIMZNV-QFIPXVFZSA-N 477.807 6.199 0 40 JKAB O=S(=O)(Nc1cccc(Cl)c1Cl)c1ccc(NC(=S)Nc2ccccc2)cc1 408907149 LLTBLCPCEHZMCP-UHFFFAOYSA-N 452.388 5.603 0 40 JKAB O=C(CSCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408927659 YLWAODWENJKLON-UHFFFAOYSA-N 462.596 5.513 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 408969497 OTEDUSYQPZYCHX-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CC(C)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 409004046 NRUZTHHEXYFYIC-UHFFFAOYSA-N 491.440 5.946 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccccc3Cl)N(C)C2=S)cc1 409033164 NGCZONTXUWLGGD-KQWNVCNZSA-N 479.001 5.922 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(Cl)c1OCc1ccc(Br)cc1 409112120 BNCAJVCFKPYQQB-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB CCc1ccccc1NCc1cc(Br)cc(Br)c1OCc1ccccc1 409114965 FXFXAHRIHGDXNF-UHFFFAOYSA-N 475.224 6.965 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409130136 KLAYVSJKHBRZRP-CQSZACIVSA-N 492.432 5.135 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)N1CCCCCC1 409131503 YCCKIEPVUPNKEF-UCQKPKSFSA-N 494.016 5.938 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)sc2c1CCCC2 409132751 LQEVBUDTNGNBHX-UHFFFAOYSA-N 474.626 5.614 0 40 JKAB CCCN1C(=O)S[C@@H](Cc2ccc(OCc3ccc(Br)cc3)c(OC)c2)C1=O 409142422 CZGIKZOXGMDYBN-IBGZPJMESA-N 464.381 5.053 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1ccc(Br)cc1 409167232 HMBJNKVMKAZERY-UHFFFAOYSA-N 459.413 5.582 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1OC 409170420 VOHLUUFTFDMOHQ-LPKQHDGYSA-N 474.966 5.201 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)cc1Cl 409180646 XPYSWIWIXFSOFD-MYYWXDOXSA-N 458.989 6.897 0 40 JKAB COc1cc(C(=S)N2CCc3ccccc3C2)ccc1OCCOc1ccccc1Cl 409200386 RSEQYYJMBZESQO-UHFFFAOYSA-N 453.991 5.540 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2)C1=O)Nc1ccc(Br)c(Cl)c1 409214695 ZZGGDXGBLNTXRO-VIZOYTHASA-N 486.174 5.431 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 409241002 WCEVMKRXGDAUKC-XDHOZWIPSA-N 452.359 5.645 0 40 JKAB CCCCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 409255345 YVNVMMQUEUEWKU-OAQYLSRUSA-N 464.631 5.640 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 409323877 QACUSQKOKSVXLE-UHFFFAOYSA-N 466.603 5.180 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc3ccccc3c2C)n1C 409357792 KFTZUWHNRMUCRR-UHFFFAOYSA-N 460.603 5.457 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 409382588 UMUQOEISHQABON-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB CCOc1ccccc1N(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc(SC)cc1 409410699 ZYDGCGXENBSJSC-UHFFFAOYSA-N 488.675 5.009 0 40 JKAB OC1(COc2ccc(CN3CCC(O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)CCCCC1 585272342 KIDSCQWVZLLSED-UHFFFAOYSA-N 494.459 5.473 0 40 JKAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCc3c[nH]c4ccccc34)ccc21 643579350 UCFUAVNQZIORCT-UHFFFAOYSA-N 488.676 5.668 0 40 JKAB Cc1nc(Nc2ncc(Cc3ccccc3)s2)cc([C@H]2CCCN(C(=O)c3ccccc3)C2)n1 2037836250 WNSMSLMRWYJAOW-QFIPXVFZSA-N 469.614 5.596 0 40 JKAB Cc1c(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4Cl)o3)C2)[nH]c2ccc(F)cc12 2037846850 ZWKMWLRVCUKIAV-QGZVFWFLSA-N 451.929 5.867 0 40 JKAB COc1cc(C)c(CNC(=O)CN2CCCCCCCN(C(C)=O)c3ccccc3C2)cc1C(C)C 2037932436 NVGFGIQLTYYXGZ-UHFFFAOYSA-N 493.692 5.562 0 40 JKAB Cn1c(SCc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)nnc1-c1ccncc1 624847 DVHQFWIVUXLYDL-UHFFFAOYSA-N 480.391 5.184 0 40 JKAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1S[C@H](C)C(=O)Nc1c(C)cccc1C 917429 SQJPQGMKSMLQFH-MRXNPFEDSA-N 477.556 5.665 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 922415 LPEUFNHFAQFANX-VWLOTQADSA-N 482.671 5.974 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OC(C)C 1008286 ZCIVWZTZFAJUFW-ODLFYWEKSA-N 474.966 5.119 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4ccc(Cl)cc4)=NN3C(=O)c3ccco3)c(Cl)nc2c1 1247145 FJQVOUJSZJJOKO-NRFANRHFSA-N 466.324 6.135 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCC3)c1ccc(Cl)cc1 1745810 MDEIDZPIDAAHKU-UHFFFAOYSA-N 495.069 6.208 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)c(C)c1 1851600 ICMYRORURXLLSK-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4Cl)c3)nc2c1 1865863 MTYSZXHMWSNCJF-AWEZNQCLSA-N 498.435 7.442 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1ccccc1C(C)C 1944371 QPPMNBKPXXKOCP-UHFFFAOYSA-N 453.560 5.741 0 40 JKAB COC(=O)c1c(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)sc2c1CCCC2 2087900 MOXGNFVRVZOZIL-UHFFFAOYSA-N 495.651 5.816 0 40 JKAB Cc1cccc(C)c1NC(=O)C(Cl)(Cl)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2161156 JPDQEQXVOWQVKT-UHFFFAOYSA-N 459.217 6.523 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1 2188163 TVNMTYNZCZSNRA-QJOMJCCJSA-N 475.566 5.405 0 40 JKAB COc1cccc(-c2nc(Oc3ccc(OCc4ccccc4)cc3)c3ccccc3n2)c1O 2350845 DMZOTMKELDATIV-UHFFFAOYSA-N 450.494 6.382 0 40 JKAB CN(C)c1ccc([P@@](=O)(OC2CCCCC2)[C@H](Nc2ccccc2)c2ccc(Cl)cc2)cc1 2368526 XPJUEGPCAKMAKM-VCTRWQRLSA-N 482.992 7.470 0 40 JKAB COc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)c1 2420966 IPMSTBLDFFSDDR-QFIPXVFZSA-N 475.570 5.218 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 2449205 DRWSMEUDPUXDEK-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OCC)nnc2-c2ccccc2)cc1 2451046 NULGZQSQAPXCJW-UHFFFAOYSA-N 474.586 5.463 0 40 JKAB O=C(CCN1C(=O)S/C(=C/c2cccs2)C1=O)Nc1nc(-c2ccc(F)cc2)cs1 2659191 JIXCALVPGWQBKP-MHWRWJLKSA-N 459.549 5.076 0 40 JKAB Cc1nn(-c2ccccc2)c(OC(=O)c2ccccc2Br)c1Sc1ccccc1 2718486 KXFAIKHVLXRYDA-UHFFFAOYSA-N 465.372 6.314 0 40 JKAB O=C1c2cc(I)ccc2N[C@H](/C=C/c2ccccc2)N1c1ccc(Cl)cc1 2747434 XVBVMWWNIZGHAN-VGZTZGLTSA-N 486.740 6.056 0 40 JKAB Cc1cccc(OCc2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)c1C 2930836 YWJKBNMYQQTLPK-UHFFFAOYSA-N 468.307 5.540 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 2948989 QNYZTZRJZOTEPT-UHFFFAOYSA-N 473.554 5.474 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=O)c4cccc(I)c4)c3)nc2c1 3108869 LYFMFJSJCFEADL-UHFFFAOYSA-N 468.294 5.969 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)sc2c1CCCC2 3194477 HBSVIVLFZJSVFS-UHFFFAOYSA-N 474.557 6.410 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)c3ccccc3F)nnc2-c2ccc(Br)cc2)c1 3243067 JGUYIOJJTLMZOZ-UHFFFAOYSA-N 496.405 6.428 0 40 JKAB Cc1cc(SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc(-c2ccccc2)c1 3260267 VASHAVUOUIKRJK-UHFFFAOYSA-N 492.669 8.183 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(O[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 3301415 KKGSDWZITSSPOS-INIZCTEOSA-N 493.412 5.533 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccc(OC(F)F)cc3)nnc2-c2c[nH]c3ccccc23)c1 3317060 AJRFGRRSOHGHIH-UHFFFAOYSA-N 490.535 6.300 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2cccs2)c(C)c1 3323149 CHPZTQALECVUBC-UHFFFAOYSA-N 489.562 5.276 0 40 JKAB CCOc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc4c(c3c2)CCCC4)cc1 3635722 NQRIOBUTSDJXDO-UHFFFAOYSA-N 481.614 6.013 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12 8609222 IIAHHKXNTNMNEF-JOCHJYFZSA-N 489.000 5.222 0 40 JKAB Cc1ccc(-c2cc(-c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)nc3ccccc23)cc1 8716737 QRDHCRHWVJYHFM-UHFFFAOYSA-N 472.975 8.039 0 40 JKAB Cc1cc(C)c(NC(=O)CN(C)Cc2nc(-c3cc(C)n(C[C@@H]4CCCO4)c3C)cs2)c(C)c1 8719498 JNRWZDIVOMGKPS-QFIPXVFZSA-N 480.678 5.403 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccccc4Oc4ccccc4)sc3n2)cc1 8741251 NASJCXLMNKDXPK-UHFFFAOYSA-N 467.550 6.599 0 40 JKAB Cc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCCCCOc4ccccc4)n3C)cs2)n1 8762094 RXLBZWCMSUKVKQ-UHFFFAOYSA-N 494.568 5.403 0 40 JKAB Cc1cc(-c2ccccc2)n(Cc2cccc(C(F)(F)F)c2)c(=O)c1S(=O)(=O)c1ccccc1 8781464 GWHBISLFJXKFQX-UHFFFAOYSA-N 483.511 5.724 0 40 JKAB O=S(=O)(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(-c2csc(-c3ccccc3)n2)cc1 8781594 RPNMXILYMWZFIB-CCEZHUSRSA-N 471.525 6.941 0 40 JKAB Cc1ccc(C)c(NC(=O)Cc2nc(CSc3nc(-c4ccc(F)cc4)cs3)cs2)c1 8824765 SJQNHZDUSGGDMB-UHFFFAOYSA-N 469.632 6.496 0 40 JKAB Cn1c(SCc2nc3cc(F)ccc3s2)nnc1-c1cc2c(-c3ccccc3)nn(C)c2s1 8873051 XDTBIULAUHGCAO-UHFFFAOYSA-N 492.630 6.138 0 40 JKAB O=C1N[C@H](c2ccc(OCc3ccccc3)cc2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 8874903 FNIPDVZRPGGCAI-MHZLTWQESA-N 481.621 5.740 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 8965770 COKOMVUOIDZXJN-RBUKOAKNSA-N 479.625 5.023 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)n1Cc1ccccc1)N(C)C 9173568 AWWSWVYVGAVFBK-CTNGQTDRSA-N 495.718 5.349 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC 9209940 OBUYKOSXHIXGNQ-XMMPIXPASA-N 487.519 5.643 0 40 JKAB COc1cc2nc(-c3ccccc3)nc(N3CCN(c4cc(Cl)ccc4C)CC3)c2cc1OC 9272191 WVAXMXKQPZAGCE-UHFFFAOYSA-N 474.992 5.602 0 40 JKAB Cc1nc2[nH]c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc2cc1Br 9308536 YVSTXMAHQDAOQG-UHFFFAOYSA-N 479.709 5.432 0 40 JKAB COc1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)n(CCO)c4ncn3n2)cc1OC 9348519 GAJHLZKSHWKCOR-UHFFFAOYSA-N 491.551 5.090 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)C1 9404657 OVDLLHNWXRVURH-RTBURBONSA-N 488.613 5.149 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1 9409134 VLJBPDWGBBINOH-NDEPHWFRSA-N 491.632 6.102 0 40 JKAB CC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c23)CO1 9424536 ZKVQCXCXEKCRIX-UHFFFAOYSA-N 497.041 5.927 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2cccc(C(F)(F)F)c2)cc1 9442427 LQWAEOMSZGARGW-UHFFFAOYSA-N 460.477 5.697 0 40 JKAB COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2ccc(Cl)cc2)c1OC 9444040 WDUUUVXNNKOXIA-IBGZPJMESA-N 473.019 5.889 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)c1cccc2ccccc12 9448207 ZRFYIJZDGMAWNR-JKSUJKDBSA-N 451.523 5.471 0 40 JKAB Cc1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)ccc2c3c(c(=O)oc12)CCCC3 9452068 CLBAMZBAWZYDMJ-QFIPXVFZSA-N 463.530 5.152 0 40 JKAB CCc1cc(=O)oc2cc(OC(=O)CCCCCNC(=O)OCc3ccccc3)c(Cl)cc12 9458326 ZDECGJDKONKDHL-UHFFFAOYSA-N 471.937 5.401 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@@H](C)C(=O)N[C@@H]3CCCc4ccccc43)o2)cc1 9469374 AGQIHPTVGVWXDW-HTAPYJJXSA-N 450.608 5.257 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)nnc1-c1ccoc1C 9496742 USFGXRUILWRHGP-NRFANRHFSA-N 475.574 5.238 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1 9597864 WSHOWIIQVHHJBD-UHFFFAOYSA-N 462.483 5.228 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccc(Cl)cc2)cc1OC 9599147 OJUATBFOURHSQK-UHFFFAOYSA-N 472.010 5.591 0 40 JKAB O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9633687 GTTMEYQTPCOXNV-ZHACJKMWSA-N 473.554 5.554 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)cc1 9671001 IBBBJJNMALGAPZ-UHFFFAOYSA-N 474.561 5.321 0 40 JKAB COc1ccc([C@H]2CCCN2C(=O)/C=C/c2ccc(OCc3c(C)noc3C)c(OC)c2)c(OC)c1 9783498 NOXVGJMELPSMDW-GPOLZQFCSA-N 492.572 5.273 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccc(CC)cc1 9856061 HKIOYXHNGHSEFC-UHFFFAOYSA-N 482.580 5.395 0 40 JKAB O=C(CNc1nc(Nc2ccccc2F)nc(Nc2ccccc2F)n1)Nc1ccc(Cl)cc1 9949104 IWSFUVLJEFSGRT-UHFFFAOYSA-N 481.894 5.341 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)N(C)[C@H](C)c2ccc(F)cc2)nnc1-c1ccncc1 9968373 KZOPJLKUOZBQNB-QGZVFWFLSA-N 496.011 5.742 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2C)c(C)c1 9971046 DJQUXENCCZBOOW-UHFFFAOYSA-N 469.566 5.788 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)c1 10059946 UZCOTMSIOPLBAI-LJQANCHMSA-N 495.587 5.617 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2N1S(C)(=O)=O 10324631 QKODWZUJJHXUSP-HNNXBMFYSA-N 456.951 5.095 0 40 JKAB COc1ccc(-c2noc(CCC(=O)N(c3ccc(C)c(F)c3)c3nc4ccccc4s3)n2)cc1 11747261 LQSLSRXBKYJQQR-UHFFFAOYSA-N 488.544 6.100 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(C(=O)OC)cc2)cc1 12195905 VXZMKGFYWAMJEN-UKILVPOCSA-N 462.933 5.768 0 40 JKAB Cc1ccc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1 12447701 RSUJTCOOUOELBJ-XMMPIXPASA-N 458.359 6.206 0 40 JKAB Cc1ccc(-n2c(SCc3cc(=O)n4cc(C)ccc4n3)nnc2-c2ccc(Cl)cc2)cc1 12533451 AJRDRIJSZBDCKZ-UHFFFAOYSA-N 473.989 5.505 0 40 JKAB CCCCCCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nc2ccccc21 12546477 IJVXPSJDPOLFIN-UHFFFAOYSA-N 457.643 6.615 0 40 JKAB COc1ccccc1-c1cc(CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(F)cc2)on1 12991307 HAEUSDPADZKXBE-GOSISDBHSA-N 493.608 5.909 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)c(F)c2)c1 13497968 LDXXUERYBFPDTQ-SANMLTNESA-N 480.605 5.580 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 13498363 LLZVBEAOQOZOKR-AREMUKBSSA-N 460.599 5.327 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(OCC)ccc2[nH]c1=O 13500938 YXSLTFKIMQQQHI-XMMPIXPASA-N 492.624 5.195 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 13628375 UYKHEPNRICFBGU-UHFFFAOYSA-N 458.602 6.551 0 40 JKAB O=C(COc1ccccc1Cc1ccccc1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 14022806 HTUBXYOKSPGAJK-NRFANRHFSA-N 494.517 5.124 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)CCc1ncc(-c2ccccc2F)o1)c1ccccc1 14068875 ISEVCRLOESFFDT-SFHVURJKSA-N 457.505 5.543 0 40 JKAB CCCCn1c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nc2ccccc2c1=O 14077609 RTVOAYINBDRHQJ-UHFFFAOYSA-N 451.514 5.152 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1 14135327 ASQRKJJOBGTHFC-UHFFFAOYSA-N 488.634 5.667 0 40 JKAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)S(C)(=O)=O)c1 14153566 OPDJVBQNNNZZOM-WINOAUBNSA-N 480.674 5.636 0 40 JKAB Cc1ccccc1OCC(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 14270570 BPOVLIOMIKCWLI-UHFFFAOYSA-N 450.951 5.084 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1 14272648 WHPOETZHBRMUCJ-UHFFFAOYSA-N 466.335 5.939 0 40 JKAB O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(-c2cccc(Cl)c2Cl)o1 14275986 JHNJBKQNNLNVTM-UHFFFAOYSA-N 493.721 7.052 0 40 JKAB C[C@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 14413002 QPMUESLICCOUTH-QFIPXVFZSA-N 470.594 5.573 0 40 JKAB COCCOc1ccc(Br)cc1C(=O)Nc1ccc(OCCOc2ccccc2)cc1 14662475 DSNBKVTUVOKXJS-UHFFFAOYSA-N 486.362 5.184 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)N[C@@H](c1ccccc1)c1nnc(-c2ccc(Cl)cc2)o1 15778767 WGYVVJSSBHWONN-NRFANRHFSA-N 462.893 5.072 0 40 JKAB COc1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 15979591 DCJGSOYUWXTQNS-UHFFFAOYSA-N 478.614 5.031 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccccc4Cl)c3)nc2c1 16611024 AVFBWBOHRHOXTQ-MRXNPFEDSA-N 494.016 6.554 0 40 JKAB CC(C)c1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1 16903443 NWLUELWMPYZAFB-YADHBBJMSA-N 487.575 5.259 0 40 JKAB CC(=O)Oc1c(C/C=C\c2ccccc2)c(OC(C)=O)c2cc(Br)ccc2c1OC(C)=O 17156373 JSJPQAVTYZDIIJ-YFHOEESVSA-N 497.341 5.634 0 40 JKAB CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4ccc(C)c(C)c4)nc32)cc1 17315324 LCCHOLOTAGXGJT-UHFFFAOYSA-N 498.655 5.251 0 40 JKAB CC(C)(C)c1cc(-c2cs/c(=N\Cc3ccco3)n2-c2ccccc2)cc(C(C)(C)C)c1O 18137424 YUICGULLBPKKTB-WCTVFOPTSA-N 460.643 7.200 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc(OCCSc2ccccc2)cc1 19933482 STUZAXZSOFZXPM-UHFFFAOYSA-N 457.620 7.261 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2Cl)n2c(nc3ccccc32)N1 20797508 WXKXJHGMCFAPIW-JOCHJYFZSA-N 483.786 6.924 0 40 JKAB Cc1cccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3C)CC2)c1 21796632 UAMFQNUUEWHYKO-UHFFFAOYSA-N 487.607 5.667 0 40 JKAB O=c1[nH]c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2scc(-c3cccs3)c12 22038284 JJPWABDQAQSISS-UHFFFAOYSA-N 498.677 5.620 0 40 JKAB CCOc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccccc1F 22073849 AJURYNLPGWQNJS-UHFFFAOYSA-N 488.441 6.480 0 40 JKAB CC[C@H](C)n1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc2c1=O 22357503 ZTIHBINCDVWEKP-RBUKOAKNSA-N 457.599 6.154 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 22428192 CRTUDZCXZZLMKD-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB FC(F)Oc1ccc(-c2cc(-c3ccc(OC(F)F)cc3)n(-c3ccccc3Cl)n2)cc1 22571329 IWGBXUCMLPWSPR-UHFFFAOYSA-N 462.830 7.063 0 40 JKAB CC(=O)N(c1nc(COc2ccc(F)cc2Br)cs1)c1c(C)cc(C)cc1Cl 24725382 DAFZORXYKWUPAW-UHFFFAOYSA-N 483.790 6.579 0 40 JKAB Cc1ccc(-c2csc(/C=C/c3cn(-c4ccccc4)nc3-c3ccc4c(c3)OCCO4)n2)cc1 25424386 DMTCHTYJQZVFST-WYMLVPIESA-N 477.589 6.913 0 40 JKAB O=C(Nc1ccc(C(=O)OC[C@@H]2CCCN3CCCC[C@H]23)cc1)c1ccc(Cl)c(Cl)c1 27062485 LDMHMMCRJKBPKT-PGRDOPGGSA-N 461.389 5.667 0 40 JKAB COc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1Br 27136771 MPSPIIUMFYOSSY-UHFFFAOYSA-N 471.738 6.480 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 27663963 RXJJAANDXZSKDJ-IBGZPJMESA-N 464.370 5.083 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2nc(-c3ccc(-c4ccc(C(=O)O)cc4)s3)cs2)c1 27913764 GLVVKHZAQSQQOT-UHFFFAOYSA-N 492.622 6.686 0 40 JKAB Cc1nc(CSc2ccccc2C(=O)N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)cs1 30394800 ORZORRKITUTLRI-HNNXBMFYSA-N 451.617 5.583 0 40 JKAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 30754956 PKKAUOZPYMCAAJ-IBGZPJMESA-N 452.576 5.073 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32114895 NBNJCSHRKQCKSG-UHFFFAOYSA-N 465.308 6.811 0 40 JKAB COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1cc(C)ccc1C(C)C 32611281 DOIMDRYFCQWARG-UHFFFAOYSA-N 477.626 6.530 0 40 JKAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(F)cc3Cl)N(c3cc(Cl)cc(Cl)c3)[C@H]2C1 32640438 KDVAGIGSAQAUCQ-IRXDYDNUSA-N 479.813 5.061 0 40 JKAB Cc1nc(C)c(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)s1 32905926 LXNYAMYXHLODNI-UHFFFAOYSA-N 452.586 5.732 0 40 JKAB CCOc1ccc(-c2ccc(SCc3nc(-c4cccc(Br)c4)no3)nn2)cc1 33262495 FEQMQAZAOCEXMN-UHFFFAOYSA-N 469.364 5.647 0 40 JKAB CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 34882885 WGAVOFMMPSIYTR-ZDUSSCGKSA-N 493.416 5.079 0 40 JKAB CCCCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4Cl)o3)SC2=S)cc1 35039626 LMGJKVFAHDVECU-JCMHNJIXSA-N 454.016 7.348 0 40 JKAB CC(C)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 36569659 ONVYWEVADDVYTJ-MUUNZHRXSA-N 494.639 5.242 0 40 JKAB O=C(CCC(=O)c1ccccc1)Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1 39762097 KLLSMHVQILIVGM-UHFFFAOYSA-N 456.527 5.059 0 40 JKAB CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(C(=O)O)C[C@H](O)[C@]3(C)CC[C@]21C 40420330 JTBGJQZJEYVBJZ-SXKKXCELSA-N 472.710 6.204 0 40 JKAB biogenic,in-vitro Cc1cc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(C(F)(F)F)c2)no1 44087700 DDBSDDFTYKBLSY-UHFFFAOYSA-N 458.465 5.585 0 40 JKAB C[C@@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc(C(C)(C)C)cc1 44947315 MRKXGUXGFGWMIY-QGZVFWFLSA-N 471.022 5.929 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1cn(Cc2ccc(NC(=O)c3ccccc3F)cc2)cn1 49421879 GYPRLICBMHRGDZ-UHFFFAOYSA-N 462.912 5.537 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 57640922 IXNWIMWNTBLIRJ-AREMUKBSSA-N 486.620 5.182 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CCC(C(=O)Nc2ccccc2)CC1 58160616 FXIGSOZUTSJFPG-AREMUKBSSA-N 457.574 5.116 0 40 JKAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C=C12 59415251 VLZRPLWEPPNQPC-GVSOOPAKSA-N 462.556 5.142 0 40 JKAB biogenic Cc1ccc(Cl)cc1/N=c1\oc2ccc(Br)cc2cc1C(=O)Nc1ccccn1 67295137 WNULMYSMEXEFCC-ROMGYVFFSA-N 468.738 6.037 0 40 JKAB COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3nn(-c4ccccc4)c(O)c32)ccc1OC(C)=O 102673155 RWHPNQPTIHXIRZ-JOCHJYFZSA-N 473.529 5.362 0 40 JKAB COc1ccc(C(=O)[C@H](C(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(OC)cc2)cc1 102951936 JTJRVIINDKVHTA-DEOSSOPVSA-N 485.458 5.287 0 40 JKAB COc1ccc(CCn2c(-c3ccccc3OC)cs/c2=N/c2cccc(C)c2)cc1OC 102962763 KHCHSZYJCRIKBO-BYYHNAKLSA-N 460.599 6.026 0 40 JKAB COc1ccc(NC2=C[C@H](c3cccc(Br)c3)N(c3ccc(OC)cc3)C2=O)cc1 103681827 WNJHZCAIUAIGJA-HSZRJFAPSA-N 465.347 5.550 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)c3ccc(Cl)cc3)[C@H](c3ccccn3)C2=C(O)C1 104107488 NXHUNAYAFOTHND-RUZDIDTESA-N 457.961 6.841 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(CNc2ccccc2Cl)cc1Br 107779703 ROTHLKVSOGQNNH-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccccc1 107956028 YQWIQXRHCRNIRU-UHFFFAOYSA-N 488.584 5.250 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1C 108224289 KKRZYZVHKYMRGA-UHFFFAOYSA-N 452.885 6.362 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 108554582 ZITCUPLYNMORCU-UHFFFAOYSA-N 485.049 5.712 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1)c1ccccc1 113964822 AQCHWPCJKJDUCT-DEOSSOPVSA-N 450.604 5.151 0 40 JKAB CCOP(=O)(OCC)[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O 118924061 PAGAUXDBGHRKRS-DWKSCWABSA-N 452.572 5.760 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@H]32)nnc1-c1ccc(OC)cc1 199403607 RODXVLSQQYHWKC-TZIWHRDSSA-N 476.627 5.068 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1Cc1ccc(F)cc1Cl 215137786 BQBFJSXTZUZZFN-DJKKODMXSA-N 482.747 7.282 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 216284121 BWUVYMAMGXYQGM-AREMUKBSSA-N 488.609 6.054 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccc(OC)cc1 216437317 LZQGVAYBGZRFCC-VWLOTQADSA-N 498.670 5.513 0 40 JKAB CCN(C(=O)C(F)(F)F)c1ccc2oc(-c3cccc(I)c3)nc2c1 216842052 XMPCKPZCBANFIO-UHFFFAOYSA-N 460.193 5.015 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 222943196 RRGCLXKOXPUDCZ-CYBMUJFWSA-N 490.258 6.175 0 40 JKAB O=C(NCc1ccncc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223319100 VQTKHUVWCGLXGD-NDEPHWFRSA-N 499.998 5.200 0 40 JKAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223319779 OVPKESZNAOAHAP-HHHXNRCGSA-N 479.020 5.795 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 223371400 VHPWAWAOYJJXGA-RPLLCQBOSA-N 472.629 5.237 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223434548 JBNCZNFKLWIEGV-LJAQVGFWSA-N 499.010 5.805 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(=O)(=O)c2ccccc2)cc1 223465027 XOAWJZAFYJNXCF-UHFFFAOYSA-N 470.550 5.728 0 40 JKAB CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223566587 RQAMIPYGZUZMPQ-SANMLTNESA-N 464.993 5.187 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1C1CCCCC1 223892805 TZPXVIXSTBWKIA-KAYWLYCHSA-N 473.690 6.248 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC1CCCC1 223937935 AZWWDGGEURKFLP-SFHVURJKSA-N 491.459 5.972 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl 224117073 KPMXWLRNGNUEHV-INIZCTEOSA-N 479.846 5.367 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1C 224191983 JPXXRAGDADUONT-AREMUKBSSA-N 472.629 5.237 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1cc(C)cc(C)c1 224200248 AJCYZEXMICHVIW-UHFFFAOYSA-N 458.602 5.470 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1C 224281456 VIXCIRCDIGJQCG-LOSJGSFVSA-N 469.566 5.834 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 224337407 MQSXFAMRLUYWHY-ITYLOYPMSA-N 484.577 5.745 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 224352212 XEHGDHLIVYIIEJ-XMMPIXPASA-N 457.014 5.365 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 224354096 LYJVCLSJQZWAFM-XMMPIXPASA-N 497.010 5.413 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 224515436 ZVQOPOUVIUTEIL-LJQANCHMSA-N 459.776 5.272 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224627704 GXHGEXBZEZRMGE-VWLOTQADSA-N 471.041 5.408 0 40 JKAB O=C(NCc1cccc(CN2CCCC2)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 224628403 ZGMGKWZUWGPTMS-UHFFFAOYSA-N 481.684 5.667 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 224704881 MZHYXVREKZXGKB-QFIPXVFZSA-N 481.489 5.806 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 224807402 QIGXYWQQLHAFIK-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224813298 FFZKHSXXVVKAAF-LJAQVGFWSA-N 486.656 5.662 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 224814026 XYLJSDITHGTTNC-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224983402 ZKGCLWLTFJVXAW-MHZLTWQESA-N 460.593 5.150 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 225135917 KHMTUZVLMSPZTH-DLBZAZTESA-N 467.462 5.559 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 225272935 XMIWYCABDDVSGU-ROUUACIJSA-N 481.489 5.949 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 225282892 SHVIYDRJQTXYBB-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 225312433 YYYPUGLUYQFFOU-NDEPHWFRSA-N 472.629 5.239 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 225587503 ORCPMSBYBKQHSC-XXBNENTESA-N 461.071 5.604 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)cc1 225616602 ZJZSCDXBNVLBKU-SXOMAYOGSA-N 499.615 5.321 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 225746584 MWQBKASFQSIITN-ZHRRBRCNSA-N 499.479 6.088 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)cc1Cl 225866927 KJEDQKHYTDORCS-UHFFFAOYSA-N 465.446 6.402 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225935787 FRCWUQZPLDFIKT-BETUJISGSA-N 457.953 5.118 0 40 JKAB Cc1cccc2cc(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(O)nc12 253500501 RWVCMBZJEHBZEB-NOZRDPDXSA-N 478.641 5.119 0 40 JKAB COc1ccc(Nc2ncccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2nccn4cccc24)C3)cc1 257244079 IJTJZUWUAKGDIO-VXKWHMMOSA-N 467.573 5.107 0 40 JKAB CCc1ccc([C@H]2CN(Cc3cccc(-c4ccccc4OC)c3)[C@@H]3CCN(C(=O)COC)C[C@H]23)cc1 257290387 QCTXEPUSBUCTHD-IDZRBWSNSA-N 498.667 5.388 0 40 JKAB COc1ccccc1-c1ccccc1CN1CCC2(CC1)C[C@@H](Cc1ccccc1)N(C)C2=O 257335667 YLIKTPXWSALXLC-RUZDIDTESA-N 454.614 5.418 0 40 JKAB O=C(c1cc(-c2ccccc2F)n[nH]1)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257336896 YQMMIJGPUYVRRG-QGZVFWFLSA-N 464.928 5.468 0 40 JKAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 408546821 WHDIGXFRPGOLKA-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB CCCc1nc(S/C(=C\c2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)O)n[nH]1 408631149 FHXROSXVTJLJDB-NDENLUEZSA-N 497.418 5.741 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 408635921 JPZWRNAGYILXKS-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(C)c(C)c3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2C1 408640668 BKILSWAAQXDGLN-VQTJNVASSA-N 499.394 5.192 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CC=C(C)C[C@H]2C1=O 408653452 PUUNYKBTBCQORO-WOIUINJBSA-N 499.394 5.353 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1 408672773 WTWSEBGZQHLTAV-UHFFFAOYSA-N 474.738 5.999 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cc(C)ccc3C)nc2-c2ccc(Br)cc2)c1 408699719 VYHGNQYPSCBDEW-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OC 408810275 IOIAHMSWIPFBPX-CZFFKGATSA-N 451.612 6.148 0 40 JKAB O=C1OC(c2sc3cc(Br)ccc3c2Cl)=N/C1=C/c1ccc(O)cc1O 408843010 LEDYRQAOUOLLBZ-LFYBBSHMSA-N 450.697 5.073 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)Cc2c(F)cccc2Cl)cc1 409006851 QZKYVZGBTUXDHY-UHFFFAOYSA-N 495.403 5.579 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCc1ccc(Cl)c(Cl)c1 409047790 NDGHISRETRRXND-YVLHZVERSA-N 451.375 5.001 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O)Nc1ccc(Cl)cc1 409164046 BSIKRGXVBLTJLK-YBFXNURJSA-N 473.337 5.928 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O 409166624 DJPGEPGSJZADPT-XDHOZWIPSA-N 489.391 5.221 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1ccc2ccccc2c1 409179933 QDTPHLWBDDCGQY-UHFFFAOYSA-N 451.909 6.748 0 40 JKAB O=C(OCC(=O)c1ccccc1Cl)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 409182252 JZNNBZUYTHXIEO-UHFFFAOYSA-N 488.710 5.487 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O)Nc1ccc2c(c1)OCCO2 409197725 NIOUMUFFMWBSMC-CIAFOILYSA-N 496.928 5.046 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)cc(I)c1OCC 409198747 KMDSFEOUIWGNQW-UHFFFAOYSA-N 476.152 5.463 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCc1cccc(F)c1 409206840 QKSHSRHFTLMRPL-UHFFFAOYSA-N 454.756 7.376 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1cc(Cl)ccc1Cl 409347249 NHAKFVMEVYVOSF-UHFFFAOYSA-N 491.824 5.275 0 40 JKAB O=C1S/C(=C\c2cccc(Oc3nc(Cl)ncc3F)c2)C(=O)N1c1ccc(Cl)cc1 409364941 WSPPGJGNPBYIHB-SXGWCWSVSA-N 462.289 5.956 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(C)cc2)c(OCC)c1 409378434 PCURPDNKQKHHHW-DEOSSOPVSA-N 464.587 5.741 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2cccc(OCCCn3ccnc3C)c2)CC1 585272905 KNWJWSXRFHCAPZ-UHFFFAOYSA-N 477.649 5.337 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)C1 643589075 QEOVTQXNYLGZCU-UHFFFAOYSA-N 483.096 6.326 0 40 JKAB CC(C)[C@@H]1Oc2cccc(-c3cccc4c3P(C(C)(C)C)[C@H](C(C)C)O4)c2P1C(C)(C)C 1772768962 IVUFJBFLMHJRJL-SPQKWELWSA-N 470.574 7.914 0 40 JKAB Cc1cccc(C(=O)N2CCOCCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C2)c1 2037885103 YUHYBDURKZTGSQ-UHFFFAOYSA-N 478.592 5.699 0 40 JKAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1c(C)nn(-c2ccccc2)c1Cl 684303 NFWMSNURFMWEBB-QHCPKHFHSA-N 492.992 5.242 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c(OC)c1 687813 WAAGYXQHAAFWEQ-UHFFFAOYSA-N 474.966 5.027 0 40 JKAB Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 705787 MGFDIEFCCOXFRE-UHFFFAOYSA-N 487.450 6.897 0 40 JKAB O=C(c1cc2cc(Br)ccc2oc1=O)N1CCS[C@H]1c1ccc(Cl)cc1 713665 CJKHYLQLRFABNN-SFHVURJKSA-N 450.741 5.097 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)ccc3C)n2)cc1OC 919967 KYVUOHZVVZJBOK-UHFFFAOYSA-N 477.508 5.527 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2[C@H](C)c2ccccc2)c1 931613 ZXSJUPZLDADNDI-MRXNPFEDSA-N 491.638 5.618 0 40 JKAB C[C@@]12C(=O)N(c3ccccc3OC(=O)c3ccco3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 992691 FFSIGGRVYVHUJZ-ZCPMNMJCSA-N 475.500 5.286 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c(C(=O)c2ccccc2)c1 1509894 FPMXCPRYVUJGNV-UHFFFAOYSA-N 470.550 5.279 0 40 JKAB CCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)Nc1nccs1)c1ccccc1 1801028 YBVKXSPIWRXKHU-VXPUYCOJSA-N 485.502 5.147 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 1827385 LOANFLQGIMFFCB-HSZRJFAPSA-N 494.745 7.471 0 40 JKAB CCc1ccc2oc(-c3ccc(OC)cc3)c(OCC(=O)Nc3ccccc3Cl)c(=O)c2c1 1987752 YAHUVLXEIGJGFX-UHFFFAOYSA-N 463.917 5.702 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(OC)c1)N(C(C)=O)c1ccccc1-2 2094884 XVBPNVBOCCCMOM-XMMPIXPASA-N 480.590 5.282 0 40 JKAB CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3c(Cl)cccc3Cl)cc2oc1=O 2233928 WJERHRNPCHPBCF-UHFFFAOYSA-N 469.748 6.136 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3F)n2-c2ccccc2)cc1 2450779 NWRDVIFMDOBQGF-UHFFFAOYSA-N 460.578 6.102 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(oc4ccccc43)c2=O)c1 2716035 USCRDTDQKCHGCD-UHFFFAOYSA-N 475.501 5.010 0 40 JKAB CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(F)cc23)Cc2ccncc2)cc1 2722485 CUWHBIJHTXKXOF-UHFFFAOYSA-N 462.594 5.851 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(=O)OC)C1 2749860 ZEWAFBUUTPJJJP-KRWDZBQOSA-N 466.603 6.292 0 40 JKAB O=C(Cc1sc(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 3047464 BPXNHJSHOTUBRI-UHFFFAOYSA-N 454.473 6.557 0 40 JKAB C[C@H]1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1 3132978 PXGSCOVPWZFJOL-AWEZNQCLSA-N 493.312 6.594 0 40 JKAB COC(=O)c1ccc(CSc2nc3scc(-c4ccccc4)c3c(=O)n2-c2ccccc2)cc1 3234310 KTTAGGYLYZFDHP-UHFFFAOYSA-N 484.602 6.193 0 40 JKAB Cc1oc2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2c1C(=O)OCc1ccccc1 3259402 YESCYCQAXHIXNA-UHFFFAOYSA-N 463.555 6.022 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)Cc2ccc(Br)cc2)c2ccccc2)c1 3269601 KATPAPUNZADBSE-QHCPKHFHSA-N 452.348 5.532 0 40 JKAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCN(c2ccccc2Cl)CC1 3278703 JKHAGIHKLNSMSE-UHFFFAOYSA-N 462.380 6.171 0 40 JKAB COc1cc([C@H]2SCC(=O)N2Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)ccc1O 3281358 AYLIEPRAHJCIMQ-AREMUKBSSA-N 475.545 5.167 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)c3ccccc3n2)cc1 3283887 HDKOAFWZKMNMJM-UHFFFAOYSA-N 478.451 5.307 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)c2ccccc2)nnc1-c1ccc(Cl)cc1Cl 3303867 GVAYNADCXIHZLO-UHFFFAOYSA-N 482.436 7.340 0 40 JKAB CCOc1ccc2nc(NC(=O)[C@@H](Nc3ccc(C(F)(F)F)cc3Cl)C(C)C)sc2c1 3366322 LWOXPKZBSGALEF-SFHVURJKSA-N 471.932 6.442 0 40 JKAB O=C(COC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1)Nc1ccc(Cl)c(Cl)c1 3440206 BPBFLGUIZHFSNR-UHFFFAOYSA-N 481.339 5.096 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)cc12 3470900 WYJIMRRBUKECFQ-AWEZNQCLSA-N 497.960 5.021 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)c1ccccc1 3492824 XSMMXSMJWVINCM-NRFANRHFSA-N 465.966 5.187 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nc(SCc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 3666853 USECQCSQEHIUAQ-SFHVURJKSA-N 478.658 7.030 0 40 JKAB C[C@H]1C(=O)CC[C@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@@]2(C)[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C 5664343 WHWHDGKOSUKYOV-XSHGHPDPSA-N 456.711 7.522 0 40 JKAB CCN(CC)CCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1ccccc1 6078183 KYWGGPQOLQBJGC-UHFFFAOYSA-N 450.652 5.076 0 40 JKAB C(=C1\CCCC2=C1N1c3ccccc3O[C@@]13/C(=C/c1ccccc1)CCC[C@H]3C2)\c1ccccc1 8384887 DHENNULXUODBEZ-JAPJAJOOSA-N 457.617 8.391 0 40 JKAB CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(C=C(c3ccccc3)OC2=O)[C@@H]1c1ccccc1 8430794 WMEBFYTTYMZEHV-KCWPFWIISA-N 472.928 5.200 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccccc2OC)cc1 8715782 IJTPSVDXEFKUKB-AREMUKBSSA-N 467.525 5.320 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(Cl)cc3)CC2=O)c(C)c1 8828236 FRKOVEALHRRDCB-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc5ccccc45)cc3n2)cc1 8831202 HOWJQIHSTPPSIJ-UHFFFAOYSA-N 465.582 5.571 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 8861798 DBPMFJTXBWXPAT-HZPDHXFCSA-N 451.571 5.182 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 8902037 AVDLUOUEBPZSJI-UHFFFAOYSA-N 490.412 5.035 0 40 JKAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc3c(c2)OCCCO3)c1 9050518 MPRQYTYZDIRYND-UHFFFAOYSA-N 455.514 5.021 0 40 JKAB Cc1ccccc1-n1c(C)nnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 9056156 VMIQTYJLBBNHKK-UHFFFAOYSA-N 450.564 5.047 0 40 JKAB CCOC(=O)c1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(Cl)cc4)nc32)cc1 9261260 DXMOWWBUVIBWML-UHFFFAOYSA-N 459.855 6.245 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)(C)C)n2-c2ccc(Cl)cc2)c1 9309349 CRBCYNNUPMEJCE-UHFFFAOYSA-N 491.060 6.924 0 40 JKAB O=C(CSc1nnc(NC(=O)c2cccs2)s1)Nc1cc(C(F)(F)F)ccc1Cl 9369167 MOLNPFQNOMYEOQ-UHFFFAOYSA-N 478.930 5.255 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1nc2ccccc2s1 9373288 URWUCEHDHNIDCT-UHFFFAOYSA-N 455.568 5.546 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1occc1CS(=O)(=O)c1ccccc1 9376266 OXNOAVGUYAHAOI-UHFFFAOYSA-N 477.382 5.543 0 40 JKAB CCCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)c1 9409164 VAKANLAYGMAQIS-LJAQVGFWSA-N 481.596 6.139 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccc(F)cc2)n1CCc1ccccc1 9413321 DKQVFEXRXRLYSY-UHFFFAOYSA-N 476.602 5.377 0 40 JKAB CN(C)C(=O)[C@H](Sc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1)c1ccccc1 9463819 DGWCBEYQNMQLRC-OAQYLSRUSA-N 450.514 5.134 0 40 JKAB CC[C@H](c1nnc(SCc2nc(-c3ccccc3Cl)no2)n1Cc1ccccc1)N(C)C 9500684 MZCYKQCQVYLOBH-LJQANCHMSA-N 469.014 5.335 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1-c1ccc(C)cc1 9508170 ANQVXIIQKSRTFN-IBGZPJMESA-N 458.587 5.221 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(=O)NC2CCCCC2)cc1 9562534 KGJJTLAYOQFWOB-UHFFFAOYSA-N 487.025 5.049 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1C(F)(F)F 9665484 ZONHMVOMXXHPJR-UHFFFAOYSA-N 496.268 6.039 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)Nc1ccc(F)cc1 9761280 AQMJMGABPDXOKY-UHFFFAOYSA-N 479.580 7.076 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)n(-c2ccccc2)n1 9783764 MJHGPHIWEILBQJ-UHFFFAOYSA-N 462.579 5.268 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1)c1ccccc1 9805545 FELGIAXAKYGTMY-OAQYLSRUSA-N 466.606 6.722 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(C)c(C)c1 9856073 YEFRMYAVGSYWOW-UHFFFAOYSA-N 472.516 5.026 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 10285648 LKHMVATYEDPJCD-UHFFFAOYSA-N 496.938 5.526 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc2N1S(=O)(=O)c1ccccc1 10325457 SYQBXUGCVQAWAU-AWEZNQCLSA-N 461.370 5.386 0 40 JKAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)cc1 10337115 VBVWRSLJYNDCHO-UHFFFAOYSA-N 499.032 5.273 0 40 JKAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(C)(=O)=O 10367937 HRDUDIOPCCBDJL-NSHDSACASA-N 469.312 5.114 0 40 JKAB CC(=O)N(c1nc(CSc2nncn2CCc2cccs2)cs1)c1ccccc1F 11106881 SGJQWBIERBTAPQ-UHFFFAOYSA-N 459.597 5.155 0 40 JKAB Fc1ccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2Cc2ccc3c(c2)OCO3)cc1 12376975 LMIABGCGDJPPKS-YCNYHXFESA-N 480.564 7.032 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(C)c(C)c2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)s1 12484477 YWYGHPJULVTNCN-RPWUZVMVSA-N 477.630 5.060 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccc(C)c3)n2Cc2ccccc2)cc1 12496326 YPNPIYYCSLXPLU-FQEVSTJZSA-N 470.598 5.624 0 40 JKAB CC(=O)c1ccccc1OCCSc1nnc([C@H](C)N2CCCCC2)n1-c1ccccc1 12546118 YPSGSCMJMXGKTQ-IBGZPJMESA-N 450.608 5.188 0 40 JKAB C[C@@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)NC1CCCCC1 12546460 WFXRVBVXVFVDFH-MRXNPFEDSA-N 461.553 6.033 0 40 JKAB O=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 12563720 ZLGXFPDYZMMZCV-UHFFFAOYSA-N 479.935 5.704 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1nc(-c2ccccc2)cs1 12568804 KLNANTMWMUESMN-IBGZPJMESA-N 495.605 5.118 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)cc2)cc1 12638490 NURNMLYTLJGYMX-HHHXNRCGSA-N 450.538 6.287 0 40 JKAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(-c3nccs3)cc2)[C@@H]1c1ccc(OC)cc1 12676861 IXPZZEDEKYWAQC-VWNXMTODSA-N 463.603 5.537 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)N(C)CC(=O)Nc4cccc(F)c4)cc3)sc2c1 12700112 JLKYBSMAMRVKKM-QGZVFWFLSA-N 476.577 5.308 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccco1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1cccc(O)c1 12703702 LQRYETYVXLSPSD-AREMUKBSSA-N 469.541 5.427 0 40 JKAB Cc1c(C)c2ccc(O[C@@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4[C@@H]3c3ccccc3)c(C)c2oc1=O 12864903 ZPVWEGDUMYPORE-BWFOMEQASA-N 489.612 5.380 0 40 JKAB O=C(Nc1scc(-c2ccccc2)c1C(=O)OCc1cc(F)cc2c1OCOC2)c1cccs1 12927238 ZMWSRGXOJOHGCD-UHFFFAOYSA-N 495.553 6.092 0 40 JKAB CN(Cc1ccc(OC(F)F)cc1)Cn1nc(-c2ccc(F)cc2)n(-c2ccccc2)c1=S 13070128 SVFIDEROHSYBNJ-UHFFFAOYSA-N 470.520 5.900 0 40 JKAB CC(C)(C)c1ccc(-c2nn(CN3CCC[C@@H](C(N)=O)C3)c(=S)n2-c2ccc(Cl)cc2)cc1 13071567 UZHDSQNQZAAFCQ-GOSISDBHSA-N 484.069 5.176 0 40 JKAB Cc1cccc(-c2nn(CN(C)CC(=O)Nc3ccc(F)cc3)c(=S)n2[C@H]2CCCC[C@H]2C)c1 13073107 MAQKFXILLJASOY-XXBNENTESA-N 481.641 5.808 0 40 JKAB O=C(N[C@H]1CCSc2ccccc21)C1CCC(C(=O)N[C@@H]2CCSc3ccccc32)CC1 13095483 SXIRRUCLDWEPCC-YFCHSCLWSA-N 466.672 5.499 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)o1)N1CCC[C@@H](c2nc3ccccc3s2)C1 13126089 NPJQFGZTICMPNT-OAHLLOKOSA-N 471.007 5.498 0 40 JKAB S=C(Nc1ccc(Oc2ccccc2)cc1)N(CCc1ccccc1)CCc1ccccc1 13129938 ANKMOVXNCIUSSQ-UHFFFAOYSA-N 452.623 6.963 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccoc1)C(=O)c1ccc(-c2ccccc2)[nH]1 13534144 GOHXKZKSPHQXKG-HHHXNRCGSA-N 485.559 5.856 0 40 JKAB COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)COc2ccc3ccccc3c2)c1 13593641 GOKPYWXTNKSFGL-QUFBTCJSSA-N 475.585 5.131 0 40 JKAB COc1ccccc1C(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 13940653 YZVVFZLSADECLG-PHZPAVDKSA-N 491.418 7.439 0 40 JKAB Cc1cc(C(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)c2c(C)nn(-c3ccccc3)c2n1 13960929 DGFCWFCKRMOJJS-UHFFFAOYSA-N 491.382 5.841 0 40 JKAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 14121436 NHJKMVPQOWPVSR-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 14126522 DKQTWNJXFRFSAG-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ncc(C(F)(F)F)cc1Cl 14245115 VONDQOWCZOSBRP-SNVBAGLBSA-N 487.960 5.452 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1Cl 14272930 AGMYTWIJQOETJQ-UHFFFAOYSA-N 461.094 6.953 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3cc(C)cc(C)c3)CC2)cc1 14291232 MOFIXCAXMXSBFS-UHFFFAOYSA-N 461.993 5.480 0 40 JKAB C[C@@H](Sc1nnc(NCc2ccco2)s1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 14303316 SQHJTSFTKLSLCO-SNVBAGLBSA-N 473.630 5.623 0 40 JKAB CCCn1c(C)cc(C(=O)Cn2c([C@@H](C)NC(=O)c3ccc(C)cc3)nc3ccccc32)c1C 14361257 NISIXHKAOUHOKY-HXUWFJFHSA-N 456.590 5.547 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)N(c1ccccc1)c1ccccc1 15303750 BOPFNCAGQOUDPG-UHFFFAOYSA-N 486.380 6.412 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CNCC(C)C)sc3c2CC[C@@H](C(C)(C)C)C3)c1 15946742 PWWURYKVXYGPAU-GOSISDBHSA-N 455.668 5.644 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1 15947004 GPPPRKWAHHGWOZ-UHFFFAOYSA-N 480.058 7.041 0 40 JKAB COc1cc(/C=C/C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CCCC2)cc(OC)c1OC 16050459 OYFPRHOEGPLLKZ-MDWZMJQESA-N 497.979 5.400 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 16490404 KKTKSMGLCWULLZ-UHFFFAOYSA-N 484.883 5.177 0 40 JKAB CCOC(=O)C[C@H](CC)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OCC)cc1 16757527 LUEIXVQSUXIXDM-QFIPXVFZSA-N 475.614 6.310 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1 17085946 LNLAMNKDIHZEDR-SPLOXXLWSA-N 474.548 7.032 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(C)c3)c2-c2nc3ccccc3s2)C1 17297203 WPTOQJVIPWSZQH-UHFFFAOYSA-N 477.611 6.100 0 40 JKAB O=C(Nc1ccccc1N(C(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccc(Cl)cc1 19014983 QBJGGVXGJQRXKF-UHFFFAOYSA-N 461.348 7.224 0 40 JKAB COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc(Br)cc2)cc1 19330073 PPANKJJUDDGEJQ-UHFFFAOYSA-N 481.434 5.873 0 40 JKAB Cc1cccc2cc([C@H](c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c12 19973087 OLSIPHBJWOGHLB-HHHXNRCGSA-N 494.599 5.323 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20011526 MBJLPLXBDGSCLY-UHFFFAOYSA-N 494.510 5.291 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1C 20037784 VBSPLJNNAOTFKW-MRXNPFEDSA-N 493.412 5.817 0 40 JKAB C[C@H](C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccccc1)S(C)(=O)=O 20104251 SRWRPJQUUCOGEC-LJQANCHMSA-N 493.629 5.030 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 20104351 GUEUTQLLPWSBIA-JOCHJYFZSA-N 472.994 5.554 0 40 JKAB O=C(c1ccc(Cl)c(Cl)c1)N1C(=S)C(c2ccc(Cl)cc2Cl)=NC12CCCC2 20152341 METKMWXLUZLDNS-UHFFFAOYSA-N 472.224 6.843 0 40 JKAB Cc1ccc(N2CCN(c3c(S(=O)(=O)c4ccccc4)cnc4ccc(F)cc34)CC2)c(C)c1 20382226 VUIUWVYNBYTGDX-UHFFFAOYSA-N 475.589 5.150 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccc(C)cc3)c2c1 20382450 NZNKQGOUEVNQAO-UHFFFAOYSA-N 466.990 6.040 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccc(Cl)cc3)ccc2C)c1 20459227 ZYYBDRLQTQOQQN-UHFFFAOYSA-N 456.995 5.338 0 40 JKAB CCOc1ccc(CCn2c(C)c(C)c3c2ncn2nc(-c4cccc(C)c4)nc32)cc1OCC 21801815 KHZXFDBYAYDDIY-UHFFFAOYSA-N 469.589 5.711 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)cc2s1 22566298 AJXQPWVHSSMCBV-IZZDOVSWSA-N 458.996 5.215 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccc(C)c(C)c4)cc3)nc2c1 22745689 JVCKCMHNGAJPEC-QGZVFWFLSA-N 487.625 6.517 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)cc3n2)cc1 22821161 JWFNGIFZCUSIDD-UHFFFAOYSA-N 499.684 6.496 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)c3nc(-c4ccncc4)no3)nnc2-c2ccncc2)cc1C 23076067 WYOSXVNGWVIYJI-KRWDZBQOSA-N 455.547 5.244 0 40 JKAB O=C(NCCc1ccc(C(F)(F)F)cc1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 24625112 CBPHBLYFXZWUNQ-FQEVSTJZSA-N 454.492 5.070 0 40 JKAB C[C@@H](NC(=O)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1ccc(Cl)cc1 26309665 SSUMSSGOWIBJQL-LJQANCHMSA-N 461.993 5.690 0 40 JKAB O=C(Nc1nc2ccc(F)cc2s1)c1nc(SCc2ccccc2)ncc1Br 27663829 MDCDRCSUMDRQKN-UHFFFAOYSA-N 475.368 5.533 0 40 JKAB C/C=C/c1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)c(OC)c1 27792708 RFJAGCGJSVXRSQ-KURNWNDPSA-N 481.596 5.986 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 30758944 MCIYFHHXHKCCLS-VWLOTQADSA-N 478.545 5.576 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 32087848 RTBVJCXWIPNTGM-FQEVSTJZSA-N 452.769 5.072 0 40 JKAB O=C(Nc1nnc([C@H]2CCCO2)s1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 32502337 ZTKXRDKGXOXNFO-JOCHJYFZSA-N 479.565 5.919 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3s2)cc1 33018457 JVTDUQQTIZUMDG-UHFFFAOYSA-N 499.017 6.333 0 40 JKAB Cc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3-c3cccc(C)c3)OCO5)n2)cc1 33279823 BAQMQPLPLYIXIB-UHFFFAOYSA-N 484.537 5.074 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 33451758 ISOBNHVYMAYFLB-UHFFFAOYSA-N 456.567 5.821 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC 33621055 LRCTXRNFXMIWMY-UHFFFAOYSA-N 466.102 5.258 0 40 JKAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S 35041547 IPLXDPXAKQDCEU-FBKCMUNRSA-N 470.399 6.098 0 40 JKAB CC(=O)Nc1ccc(NC2=NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)S2)cc1 35042758 QVOVZDREZOWOHE-OEAKJJBVSA-N 477.973 5.960 0 40 JKAB c1ccc([C@@H](O[C@H](c2ccccc2)c2ccc3c(c2)OCCO3)c2ccc3c(c2)OCCO3)cc1 35327204 NBVILRIRLNZIIK-LOYHVIPDSA-N 466.533 6.125 0 40 JKAB O=C1N/C(=N/c2ccccc2Br)S/C1=C\c1ccc(-c2c(Cl)cccc2Cl)o1 35648116 HSNQKXDETOCZQA-YVLHZVERSA-N 494.197 6.908 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@H](c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 37100530 SKWINKWHSADLLS-SANMLTNESA-N 477.530 6.241 0 40 JKAB Cc1cccc(-c2nc(CSc3nccn4nc(-c5ccc(Br)cc5)cc34)c(C)o2)c1 38486455 SDYYARHZYIYSQX-UHFFFAOYSA-N 491.414 6.723 0 40 JKAB CC(C)C[C@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccccc1 44839455 XXZCGFDXCPHTQG-IBGZPJMESA-N 476.948 5.028 0 40 JKAB CCCc1cc(N2CCN(Cc3ccc(Cl)cc3)CC2)n2nc(C)c(-c3ccccc3)c2n1 54284490 RAJJCHNKJRYVDC-UHFFFAOYSA-N 460.025 5.633 0 40 JKAB Cc1ccc2cccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)c2n1 57313874 NTNVVRHOGOHFPE-UHFFFAOYSA-N 450.361 5.586 0 40 JKAB CCOc1ccc(-c2nc(C[S@@](=O)Cc3cccc(C(F)(F)F)c3)cs2)cc1OC 58173858 QGKMAWZOLZQKSF-SSEXGKCCSA-N 455.523 5.685 0 40 JKAB Cc1ccccc1OCC(=O)NC(=S)Nc1cccc2c(Cl)c(C(=O)NC(C)(C)C)sc12 59294455 CYYMJVYVBPTZCR-UHFFFAOYSA-N 490.050 5.283 0 40 JKAB CC1(C)C[C@H](NC(=O)N2CCc3ccccc32)C[C@](C)(CNC(=O)N2CCc3ccccc32)C1 59497659 HOMLZVGGBSJTKC-DWACAAAGSA-N 460.622 5.116 0 40 JKAB O=C(NCc1ccc(Oc2cccc(F)c2)nc1)c1ccc(-n2ccc(C(F)(F)F)n2)cc1 60323127 YPKOGZYGRAIOGI-UHFFFAOYSA-N 456.399 5.148 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)Cc1cc(Br)ccc1OC(F)F 62569573 SGHYEKALXCPMJH-UHFFFAOYSA-N 468.125 5.428 0 40 JKAB COc1ccc(Cn2c(SCc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 67258851 UQHKKLVIVUOUEV-UHFFFAOYSA-N 456.489 5.765 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4cc(C)ccc4C)ncc3S2(=O)=O)cc1 67260152 RDQPBXBKSLYVRE-UHFFFAOYSA-N 487.650 6.070 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2ccc(F)cc2F)nc1 67294827 YGDLSVCNYQGSFT-QYQHSDTDSA-N 470.273 5.662 0 40 JKAB COc1ccc(NC(=S)N/N=c2\cc(C)c3cc4c(cc3o2)OC2(CCCCC2)CC4)c(OC)c1 70655971 VQHJUIYFGVLZQW-XLVZBRSZSA-N 493.629 5.589 0 40 JKAB CCN(CC)C(=O)c1cnc2ccc(Cl)cc2c1N1CCN(c2cccc(C)c2C)CC1 72328435 ZADDZHSBDUEVSZ-UHFFFAOYSA-N 451.014 5.314 0 40 JKAB COc1cccc(NC(=O)c2ccc(Nc3nc(-c4ccc(C)cc4)c4ccccc4n3)cc2)c1 95944699 IXGHKXUMWAQIST-UHFFFAOYSA-N 460.537 6.610 0 40 JKAB COc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)c2ccccc12 96221331 HRVLJPJEXIDJET-JOCHJYFZSA-N 464.473 5.768 0 40 JKAB biogenic CC(=O)N(c1nc(/C=C2/N=C(c3ccc(F)cc3F)OC2=O)cs1)c1cccc(C)c1C 96892174 DDUHJYZMWXDAPN-VXLYETTFSA-N 453.470 5.067 0 40 JKAB COc1cccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCc2nc(C(C)C)no2)c1 96983446 TYDKBSUSSGUENQ-XKZIYDEJSA-N 476.602 6.002 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N[C@H](C)c4ccccc4)c(Cl)c3N2)cc1 101192686 SNHDYHLIIMHQCQ-BVGQSLNGSA-N 478.902 5.696 0 40 JKAB Cc1cc(C(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)n(-c2nc(-c3ccc(Cl)cc3Cl)cs2)n1 101570214 JMPVXTLILKGKGQ-LUXYFRNMSA-N 475.445 6.166 0 40 JKAB C[C@H]1C[C@@H](C)CN([C@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C1 102894486 AZUBLUCUVBKMRJ-FHSNZYRGSA-N 477.417 6.131 0 40 JKAB CCOC(=O)c1ccc(/N=c2/scc(-c3cccc(Br)c3)n2CCOC)cc1 102962781 AIZCLMWOHGZJJF-XTQSDGFTSA-N 461.381 5.035 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Br)cc4)N4Cc5ccccc5C[C@@H]4[C@@H]3C2=O)cc1 103984935 IHCCNYSQNVISOB-ZFFYZDHPSA-N 487.397 5.045 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1 106119971 KIAXKDJLQOQMTP-UHFFFAOYSA-N 477.973 5.391 0 40 JKAB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(Sc2ccc(Cl)cc2)o1 108069059 DNPQPOMRXFPMRB-JVWAILMASA-N 457.942 6.343 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)N1Cc1ccc(F)cc1 214255397 FRZOQCODGYHMKP-LPYMAVHISA-N 453.922 6.295 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4Cl)C3=O)o2)cc1 215140797 HAZRTYZUWGLDBY-CIAFOILYSA-N 485.920 6.152 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 222555868 STFULQSRGTVPAJ-FQEVSTJZSA-N 453.435 5.418 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 222618429 TUFVDPIJVMIJMQ-YKSBVNFPSA-N 475.098 5.977 0 40 JKAB CC[C@@H](C(=O)NCc1cccc2ccccc12)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222885275 VAALPJDUKDPVQC-NRFANRHFSA-N 465.402 5.008 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 223032952 NKEBIDCRNVQPJY-CVEARBPZSA-N 485.452 5.698 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 223047882 NLMLDIPRDYNCTP-SFHVURJKSA-N 481.489 5.869 0 40 JKAB COc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223062608 ICUBQVQGHIGOLZ-QGZVFWFLSA-N 463.043 5.163 0 40 JKAB CC[C@@H](NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223065251 ONYOVQFXGYOVQP-HSZRJFAPSA-N 493.069 5.041 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1)S(C)(=O)=O 223098780 GQWARJJMUWCEDD-XMMPIXPASA-N 492.641 5.302 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1 223271714 ZBOQBDWGKTUEDB-VWLOTQADSA-N 481.061 5.517 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 223303984 RGPGLMRQXKARDY-QHCPKHFHSA-N 485.411 5.148 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223355922 AMIBCGORPBBSMU-JOCHJYFZSA-N 463.449 5.777 0 40 JKAB COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223425522 HENAVQSLBYECDH-HHHXNRCGSA-N 479.020 5.195 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 223497071 LCXJDNSGPKXQQH-SANMLTNESA-N 476.592 5.104 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223835356 INMZOAMNBGZSPE-QGZVFWFLSA-N 467.462 5.397 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 223836960 KPRBUIPQIOJZRF-UIOOFZCWSA-N 490.028 6.879 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(CC)cc1 223843966 WAFPLSGUBGEWSY-QHCPKHFHSA-N 479.448 5.658 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 223909251 LBUIHZWYWGPUKJ-MRXNPFEDSA-N 459.373 5.079 0 40 JKAB COc1ccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 224006195 RCQXBUDMMRPDCM-INIZCTEOSA-N 463.405 5.021 0 40 JKAB Cc1cc(C)cc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 224074206 SXWWOOIHQYWRCV-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB COc1ccc(NC(=O)c2ccc(OC)c(COc3ccc(C(C)(C)C)cc3)c2)cc1Cl 224183652 VZAWTSKQJDMNMQ-UHFFFAOYSA-N 453.966 6.486 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224213534 IIFHHLKBPFXQCM-MUUNZHRXSA-N 486.656 5.545 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3)o2)c1 224247719 UKWYLCGTKOBSSL-ZEQRLZLVSA-N 490.426 6.590 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(SC)c(NC(C)=O)c3)ccc21 224513118 AICWJGDJANTDRS-UHFFFAOYSA-N 453.589 5.296 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(C3CCCCC3)c2)N1c1ccc(Br)cc1 224514331 FCKVLJHTKJLCMS-PKTZIBPZSA-N 481.463 6.328 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 224527367 CILYPYWPYUHCRI-JOCHJYFZSA-N 481.851 6.056 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C)c(Cl)c2)o1 224584973 XZWYFODGRVYWQK-JWQCQUIFSA-N 476.001 6.489 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 224807586 IPIPVSBGDHUUNO-QFIPXVFZSA-N 465.421 5.260 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1CN(C)S(=O)(=O)c1ccccc1 224812634 ZXQOFHYUCSXYGV-UHFFFAOYSA-N 493.412 5.465 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 224846760 SBFVQIIDYXPVIN-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccccc2)c1 224856604 FJJMZLRMMYCSEJ-UHFFFAOYSA-N 478.492 5.036 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 224879560 DMDSDIYDINWJFQ-QHCPKHFHSA-N 477.070 5.161 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 224893094 QJMOCLBZMANITI-MHZLTWQESA-N 493.022 5.721 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)c1 224917321 WIUUKXKDKAZQFU-LOSJGSFVSA-N 487.556 5.753 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 224963562 ATLKYZOIMQESFG-MHZLTWQESA-N 493.022 5.721 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 225059136 CFUSLESBMQNRQY-HHHXNRCGSA-N 478.677 5.928 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)cc(C)c1C 225224026 BFZGDNDBJHZHDO-FQEVSTJZSA-N 489.454 5.087 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225311704 SVDWUPVWWWXYSY-KGLIPLIRSA-N 490.258 6.175 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 225324810 RWPMRJQAENGJOC-XMMPIXPASA-N 491.459 5.801 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 225453574 PCHNYSUDNOCXAU-NDEPHWFRSA-N 491.075 6.056 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 225552767 DZOVSDPNHKEQAY-YKSBVNFPSA-N 475.098 6.243 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 225557783 BUOBIOQFSJWQJN-AUSIDOKSSA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 225684926 YOUIQHVMEJKJSB-MBSDFSHPSA-N 479.448 5.711 0 40 JKAB C[C@H](NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 225864013 MXPKOVLTLHCJEC-INIZCTEOSA-N 472.969 5.112 0 40 JKAB CN(c1cc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1Cl)S(C)(=O)=O 225974557 FYSXIZQNRAJACE-UHFFFAOYSA-N 465.358 5.434 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(c5ccccc5Cl)=CC[C@]4(C)[C@@H]3CC[C@]12C 245238847 BQBVZUDGVJUZTI-RMPFYOBPSA-N 481.208 10.455 0 40 JKAB CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1 248328631 BZXULBWGROURAF-IHEJBZAOSA-N 456.711 7.234 0 40 JKAB biogenic Cc1ccccc1Cc1cccc(C2CCN(C(=O)c3ccccc3Cn3ccnc3C)CC2)n1 257206492 BDRZKCLUGKDABA-UHFFFAOYSA-N 464.613 5.554 0 40 JKAB CC[C@@H](C(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1)c1ccccc1 257272568 NCXJKSZUTFSNHQ-GGXMVOPNSA-N 497.079 5.924 0 40 JKAB CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2cn(C(C)C)c3ccccc23)C1 257277679 NYYOJJZPZCJCIX-FQEVSTJZSA-N 459.659 6.565 0 40 JKAB O=C(N1CCC[C@H](Cc2ccc3ccncc3c2)CC1)C1(Cc2ccc(F)cc2)CCOCC1 257289712 PZWDAXZZYOHZBO-QFIPXVFZSA-N 460.593 5.585 0 40 JKAB Cc1nc2ccccc2n1CCCC(=O)N1CCCC[C@@H]1c1nc(N)ncc1-c1ccc(Cl)cc1 257316625 VGJDLOACSLRKBH-XMMPIXPASA-N 489.023 5.571 0 40 JKAB COc1cc(C(=O)N(CC(=O)O)Cc2ccccc2)cc2c1O[C@@](C)(Cc1ccc(Cl)c(F)c1)C2 257343524 ZTIVWPNXAAGLJN-MHZLTWQESA-N 497.950 5.151 0 40 JKAB COc1ccccc1C(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 257344700 ZYIXKKFNAIHSCN-HHHXNRCGSA-N 485.024 5.053 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccco3)cc2Cl)C1 260914612 GSWINEPXIDVLTD-ZOQAYDIASA-N 467.038 5.987 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1c(Cl)cccc1Cl 408596307 RGHRYWIWWWTTHO-UHFFFAOYSA-N 473.385 5.585 0 40 JKAB CCOc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)cc1OCC 408634322 UKADAURZUOYYMV-ODLFYWEKSA-N 476.938 5.414 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408637066 WWCLPQGETPDACY-UHFFFAOYSA-N 470.419 5.345 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 408667326 QDZSAWIVSVVZBS-YBGOQADZSA-N 479.573 5.302 0 40 JKAB COc1ccc(NC(=O)c2cccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c2)c(OC)c1 408668029 CGCZBQCRTVSIKU-UHFFFAOYSA-N 471.296 5.064 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccccc3)cc2)cc1 408672339 VWDKHSZRTKHXAP-UHFFFAOYSA-N 488.584 6.067 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1S(=O)(=O)NC1CCCCC1 408675967 MHSMEBWOBZFURN-UHFFFAOYSA-N 480.586 5.351 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2cccc(Cl)c2C)n1 408696592 BARJASDAKXASPX-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(Br)cc2)cc1 408699118 UWPSLMDRKFNQLW-UHFFFAOYSA-N 497.780 5.920 0 40 JKAB CCN(c1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1)S(=O)(=O)c1ccc(SC)cc1 408703290 QXNHLNULXFXIRE-FQEVSTJZSA-N 482.671 5.375 0 40 JKAB COC(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408704329 MBVRYKOFGXWXFI-DEOSSOPVSA-N 480.973 5.153 0 40 JKAB CCOC(=O)c1c(-n2c(C)cc(-c3nc(O)c4c(C)c(C)sc4n3)c2C)sc2c1CCCC2 408735265 PEVYPFJIHWAPEH-UHFFFAOYSA-N 481.643 6.205 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)c1ccc(Cl)cc1 408749702 IYKPBNGKVPXVBY-BMHXQBNDSA-N 480.998 5.236 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 408774319 ZGKALRYBBFOMKY-HSZRJFAPSA-N 457.382 6.020 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1ccccc1OC(=O)c1ccc(Cl)cc1 408837938 AVJKCDRPIMLCSC-CPNJWEJPSA-N 482.717 5.666 0 40 JKAB O=C(Cc1ccccc1)Oc1ccc(Br)cc1/C=C1/N=C(/C=C/c2ccccc2)OC1=O 408841654 GFXPBZXOZCTIJZ-LOAFYOGGSA-N 488.337 5.607 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O)Nc1ccc(F)cc1 408879241 BOCNVUSTQMSWOL-XKZIYDEJSA-N 480.492 5.219 0 40 JKAB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=O)N(CCOc4ccc(F)cc4)C3=O)c2c1 409051641 FIRLFHDYMSHLRD-JLPGSUDCSA-N 481.545 5.892 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc2ccccc2c1 409061197 BVOWTQZYUJKZNR-UHFFFAOYSA-N 452.967 5.414 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)cc2Cl)cc1 409105652 JCIASDDIBFGQHP-UHFFFAOYSA-N 454.426 7.020 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2C)cc1 409118602 ONYYYIUAKNHTMM-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(Cc3ccccc3Cl)c3c(CC)cccc23)C1=O 409135494 RMCHYXZQSLOBKF-HMAPJEAMSA-N 453.007 6.742 0 40 JKAB CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21 409139492 NWYZZZUTBOBEMZ-XKZIYDEJSA-N 482.005 5.400 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409149160 YIVQBDBLDPQTMM-BUVRLJJBSA-N 495.597 5.979 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)cc1 409247885 DHLWBUMILYTBQW-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB Cc1ccc(NC(=O)COc2c(Cl)cc(CNc3ccccc3Cl)cc2Cl)cc1Cl 409259567 AUCUZOZNJIRYGM-UHFFFAOYSA-N 484.210 7.238 0 40 JKAB Cc1ccc(NC(=O)COc2c(Cl)cc(CNc3cc(Cl)ccc3C)cc2Cl)cc1Cl 409269643 LBGPLBFHOSQDLV-UHFFFAOYSA-N 498.237 7.547 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)c1 409333531 SPBBJPHOSZDTGW-UHFFFAOYSA-N 457.353 5.030 0 40 JKAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C(C)C 409353401 KFBMAMZONQRQGM-BUHFOSPRSA-N 498.052 5.135 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3F)C2=O)c1 409358810 LIVMGPHIWQZXDQ-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB C[C@]1(Cc2ccccc2Cl)CCc2cc(C(=O)N(CC(=O)O)Cc3ccc(Cl)cc3)ccc2O1 585267370 LLJFVDCLEJIVDL-HHHXNRCGSA-N 498.406 6.047 0 40 JKAB CCc1cc(C(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)N(C)C3)CC2)cs1 643563599 FBFFCFGFFHVEHQ-HXUWFJFHSA-N 468.663 5.185 0 40 JKAB CC(C)Cc1cc(C(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)on1 643568648 BMJKNDNRLVQWBM-UHFFFAOYSA-N 473.661 6.876 0 40 JKAB CCOc1ccc(CNC(=O)c2ccc3c(c2)CN(C(C)C)CCCCCCCN3C(C)=O)cc1 643577938 KFGJRYHDDUDZFE-UHFFFAOYSA-N 479.665 5.543 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCC3CCN(C)CC3)cc2Cc2cccc(c2)C1 2037949516 QFBZUYQYRRJVAT-UHFFFAOYSA-N 477.693 5.124 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3Cl)nn2[C@H]1c1ccc(O)cc1 646487 UTROQLCJKQDSNM-QHCPKHFHSA-N 487.947 5.240 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1 664369 DRRVUGJAMUNWIX-UHFFFAOYSA-N 464.978 5.717 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](NC(=O)c2cccc(C)c2)C(C)C)n1CC 687329 NUPGAFQUWYIKND-HSZRJFAPSA-N 493.677 5.335 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 786294 FEQXFNGNHNLMRM-UHFFFAOYSA-N 458.587 5.214 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)c2c1 878007 LWJYVYJLQJSXIS-UHFFFAOYSA-N 459.546 5.932 0 40 JKAB Cc1cc2nc(-c3cccc(NC(=O)COc4ccc(Br)cc4)c3)oc2cc1C 989758 HXGDXHSMFODDSX-UHFFFAOYSA-N 451.320 5.892 0 40 JKAB O=C(OCc1ccccc1)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 990545 YLLIHVKDJXWVGT-QYVZARNFSA-N 485.539 5.440 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1 1053215 NBWDEXAOWNBZAH-UHFFFAOYSA-N 473.330 5.597 0 40 JKAB CC(=O)N(CC[C@@H](c1ccccc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC(C)C)cc1 1767562 RGXVYVSETGBHRY-PMERELPUSA-N 459.630 6.832 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1cc(Cl)ccc1Cl 2206481 HYRUSLTVUAEXLZ-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccs2)N1c1nc2ccc(Cl)cc2s1 2215224 YYJOPERCHAKULV-SFHVURJKSA-N 450.928 5.867 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 2256597 IEKVKCRIOBJQTI-BJKOFHAPSA-N 460.896 5.292 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2ccccc2)cc1 2257647 QWOPJXVGPRITHG-DNQXCXABSA-N 454.555 5.190 0 40 JKAB CCOC(=O)C(Sc1ccc(C)cc1)(Sc1ccc(C)cc1)P(=O)(OCC)OCC 2267323 QURNBUQRHBFRPW-UHFFFAOYSA-N 468.577 6.671 0 40 JKAB CC(C)(C)c1cc([C@H]2SCC(=O)N2Nc2ncc(Cl)cc2Cl)cc(C(C)(C)C)c1O 2319847 SLOBCSRPIXADHH-HXUWFJFHSA-N 468.450 6.290 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2359870 PADJUPLXLDSNGS-UHFFFAOYSA-N 487.669 6.118 0 40 JKAB CSc1nc(SCCc2ccccc2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 2415896 WPSVQJKFYUYEEN-UHFFFAOYSA-N 495.739 7.271 0 40 JKAB CCc1cc([C@@H](c2ccc(SC)cc2)N2CCCCC2)c(NC(=O)c2ccccc2)s1 2551832 RACWPCJCOALSIB-XMMPIXPASA-N 450.673 6.860 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)CCc2c[nH]c3ccccc23)sc2c1CC[C@@H](C)C2 2649826 SDSBGIHSFVTARK-HZPDHXFCSA-N 482.602 5.034 0 40 JKAB COc1ccc2cc(S(=O)(=O)c3ccccc3)/c(=N/c3ccc(OC)c(Cl)c3)oc2c1 2687026 AMPBWYMFMSSCOK-BZZOAKBMSA-N 455.919 5.169 0 40 JKAB CCOc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)n2ncnc2N3)cc1OC 2707264 GCPDYUZNSONSFI-DNQXCXABSA-N 458.543 5.307 0 40 JKAB CCOc1ccc(C(=O)c2cnc3ccc(C)cc3c2S(=O)(=O)c2ccc(CC)cc2)cc1 2713714 PYCAFYXLWAUEQB-UHFFFAOYSA-N 459.567 5.568 0 40 JKAB Cc1ccccc1NCc1nnc(SCC(=O)Nc2ccc(F)cc2F)n1-c1ccccc1 2740289 HGCLHGWBLBCFER-UHFFFAOYSA-N 465.529 5.197 0 40 JKAB CCN(CC)c1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 3189840 KJRVBHBREMDLCG-UHFFFAOYSA-N 479.458 6.090 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1 3294097 UHOZKQZHXPDIHV-GOSISDBHSA-N 483.597 5.278 0 40 JKAB O=C(Nc1ccccc1Sc1ccc(Cl)cc1)c1sc2cc(Cl)ccc2c1Cl 3306073 LNJFQBJZYUBUQK-UHFFFAOYSA-N 464.826 8.265 0 40 JKAB O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1ccc(OCc2ccccc2)cc1 3348178 TVKRHUWYUIYZKZ-UHFFFAOYSA-N 469.921 6.068 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 3364540 TZVACDBZPZTYAE-INIZCTEOSA-N 499.423 6.272 0 40 JKAB CCc1cccc2c(C(=O)COC(=O)c3cc(Br)c(Br)s3)c[nH]c12 3377737 FJHOOKMNXXMOKQ-UHFFFAOYSA-N 471.170 5.357 0 40 JKAB CCN(CC)C(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1ccc(OC)c(Br)c1 3413674 VBSWJRRYLKDZGP-NRFANRHFSA-N 488.451 5.036 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\Nc3nc(-c4ccccc4)cs3)c3ccccc3C2=O)cc1 3425551 YHEIPCZHABJCCA-HAHDFKILSA-N 467.550 5.454 0 40 JKAB Cc1ccc(Nc2nnc(SCc3cc(F)cc4c3O[C@H](c3ccccc3)OC4)s2)c(C)c1 3426330 WFNZLGAUZBYEME-HSZRJFAPSA-N 479.602 6.938 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(C(=O)Nc4ccccc4)cc3)nnc2-c2ccccc2)cc1C 3441477 QYYAJTRGFHRGLJ-UHFFFAOYSA-N 490.632 7.096 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3Cl)c2s1 3515715 GMDOCCPSHDNQOY-UHFFFAOYSA-N 474.369 5.806 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4OC)cc3N2)cc1 3584104 FUBPKJDMIFTPLM-DNVCBOLYSA-N 480.874 5.466 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OCc3ccccc3)c2)sc1C 3643165 ALVJEYCKDICCPU-VWLOTQADSA-N 494.572 6.195 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4cc(C)ccc4C)ncnc32)cc1 3658778 KEJLFKFXGPPPCZ-UHFFFAOYSA-N 465.622 7.395 0 40 JKAB CC[C@](C(=O)Oc1ccccc1)(c1ccccc1)[C@@](CC)(C(=O)Oc1ccccc1)c1ccccc1 3846978 LKEZWZBTXBTZFH-ROJLCIKYSA-N 478.588 6.894 0 40 JKAB biogenic COc1cc(/C=C2/C(C)=C(CC(=O)NCc3ccccc3)c3cc(F)ccc32)cc(OC)c1OC 3961197 KATLSKIJHJJAEB-FMCGGJTJSA-N 473.544 5.886 0 40 JKAB Cc1ccc2cc([C@H]3CC(c4ccccc4)=NN3C(=O)c3ccccc3Cl)c(Cl)nc2c1 4427711 VVKGBEKVJRRHNJ-XMMPIXPASA-N 460.364 6.842 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@]2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12 5846996 PAVVBYSDAVHPHX-LJAQVGFWSA-N 478.642 6.992 0 40 JKAB Cc1ccc([C@H]2O[C@@H](COCc3ccc(Cl)cc3)[C@@H](OCc3ccc(Cl)cc3)[C@@H]2O)cc1 5882308 JCRFRNVHMVKZKM-BKKFENPESA-N 473.396 5.905 0 40 JKAB Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc(-c3ccc(Cl)cc3)ccc12 6445029 MPYDTAKQTJCYMA-UHFFFAOYSA-N 458.768 6.214 0 40 JKAB CC(C)Cn1c(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)cs/c1=N\c1ccc(F)cc1 8443422 IWTAJXLVBVLVRH-OHYPFYFLSA-N 471.557 6.045 0 40 JKAB Cc1c(Cl)ccc2sc(NC(NC(=O)CCc3ccccc3)(C(F)(F)F)C(F)(F)F)nc12 8445404 VNTGXMKVXKRIHH-UHFFFAOYSA-N 495.876 6.240 0 40 JKAB O=C(Cc1ccccc1)NCCCc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 8735794 LJMQENQGVFSVAL-UHFFFAOYSA-N 452.385 5.683 0 40 JKAB O=C(Nc1ccc(Br)cc1Cl)c1nn(Cc2ccccc2)c(=O)c2ccccc12 8750450 LJPJUCAAAZDBPE-UHFFFAOYSA-N 468.738 5.113 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3C)CC2=O)c1 8758608 ZUHZCFTXSYFVGW-NRFANRHFSA-N 485.584 5.352 0 40 JKAB CCn1cc(/C=C2\N=C(c3ccccc3)N(CCc3c[nH]c4ccc(OC)cc34)C2=O)c2ccccc21 8771605 OQBFRZYBEHDYGB-QRQIAZFYSA-N 488.591 6.024 0 40 JKAB COc1ccccc1[C@@H]1CN2C(=O)N(c3ccc(SC)cc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789375 GMIKHIRTVYMWHV-KMRXNPHXSA-N 483.593 5.728 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1F)c1ccc(Cl)cc1Cl 8810533 VVJJZTYJDUMXHA-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB Cc1cccc(OCc2c(C(=O)Nc3ncc(Cc4ccccc4F)s3)oc3ccccc23)c1 8818927 CFCQMIDHBWZXRJ-UHFFFAOYSA-N 472.541 6.759 0 40 JKAB Brc1ccccc1-c1nnc(CSc2nc(C3CC3)n(-c3ccccc3)n2)o1 8825329 QCOMAUBWBXWPHE-UHFFFAOYSA-N 454.353 5.250 0 40 JKAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C(F)(F)F)cc3)cs2)c1 8851035 GOJNYBIRTLBJKL-UHFFFAOYSA-N 481.521 5.083 0 40 JKAB CC(C)N(C(=O)Nc1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O)c1ccc(Cl)cc1 8925763 RISRPAYJWOSDKP-UHFFFAOYSA-N 475.879 5.318 0 40 JKAB Cc1ccc(NC(=O)CSc2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1Cl 9118326 ZENMDTAKWWHCTF-UHFFFAOYSA-N 456.011 5.346 0 40 JKAB Cc1ccc(C)c(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c2c2cc(C)ccc2n3C)c1 9153609 QRMWCYGUBFJQGU-UHFFFAOYSA-N 457.961 5.271 0 40 JKAB COc1ccccc1[C@@H]1C[C@@H](c2ccc(Cl)cc2)Nc2nc(NC(=O)COc3ccccc3)nn21 9158042 KHSUVCNQYRVFLE-VXKWHMMOSA-N 489.963 5.104 0 40 JKAB CCc1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCCO3)c(O)cc1OCc1ccc(F)cc1 9191013 JTSAQKROCCZMKW-UHFFFAOYSA-N 474.532 6.200 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2ccc(C)cc2C)CC1=O 9191652 YGNZLXKLWGQVTB-XMMPIXPASA-N 497.639 6.432 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(OCc5ccccc5)cc4)[C@H]3C2=O)cc1 9209532 PQWOEEQMSCRUAP-NLDZOOGBSA-N 490.559 5.625 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@@H]2c2ccc(C)cc2)cc1OC 9243095 CWPFPPOFLYGSRT-NDEPHWFRSA-N 497.595 5.513 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)cc1 9369154 ZIKVNVHBMTUWRX-UHFFFAOYSA-N 490.610 5.587 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 9501212 VVFWIWLXQGOVPF-MUUNZHRXSA-N 476.580 5.462 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N(C)Cc1ccccc1 9606463 AFCBUFLPSYYGKX-LJQANCHMSA-N 476.577 5.125 0 40 JKAB O=C(COc1ccc(-c2nnco2)cc1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 9610187 VZFIJLGIFSSAMO-UHFFFAOYSA-N 482.418 5.025 0 40 JKAB CCOc1ccc(-c2nc(COC(=O)CCC(=O)c3cc(C)sc3C)cs2)cc1OC 9635097 QAYNZFZYYLDXLM-UHFFFAOYSA-N 459.589 5.602 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(O)cc2)n2nc(-c3cccc(Cl)c3)nc2N1 9637950 AMCGHMJVRAVJCO-JOCHJYFZSA-N 457.921 5.232 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9663561 HJMALSYTBOXHSW-UHFFFAOYSA-N 477.369 5.006 0 40 JKAB COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 9672106 XASWIPDYEBAUKK-UHFFFAOYSA-N 459.933 5.275 0 40 JKAB CC(=O)c1sc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)nc1-c1ccccc1 9714740 ONQMDHDJAYGSHK-UHFFFAOYSA-N 477.567 5.066 0 40 JKAB Cc1cc(Oc2coc3cc(OC[C@@H](O)CN4CCC[C@H](C)C4)ccc3c2=O)cc(C)c1Cl 9833278 BDGUKDLRNQCGNZ-LPHOPBHVSA-N 471.981 5.327 0 40 JKAB C[C@@H](Sc1nnc(C2CCCCC2)o1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9867137 QSQRTOMNNXYDIC-FOIQADDNSA-N 485.009 6.222 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)Nc1cc(O)n(-c2ccccc2)n1 9908144 HUSVZFZLDUEMDT-UHFFFAOYSA-N 467.554 5.161 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)CSc2nnc(-c3cccnc3)n2C)c2ccccc21 9961949 SHNIKYBSOMMXBM-UHFFFAOYSA-N 453.571 5.494 0 40 JKAB CCN(CC)CCN(C(=O)c1ccc2ccccc2c1)c1nc2cc3c(cc2s1)OCCO3 10066951 VXLRGINTOUPKCV-UHFFFAOYSA-N 461.587 5.209 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(C(C)C)cc4)cc3)nc2c1 10119704 OLJNIMYMROGVOD-UHFFFAOYSA-N 463.375 7.195 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(F)cc3)n(-c3cc(C)cc(C)c3)nc(C)c2=O)cc1 11692017 YIQADCRXCTZIKQ-UHFFFAOYSA-N 457.505 5.225 0 40 JKAB O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 12112468 KFXDQNGEXDSDIO-UHFFFAOYSA-N 481.643 5.008 0 40 JKAB CCN(CC)CCN(C(=O)c1ccc(Cc2ccccc2)cc1)c1nc2c(C)c(C)ccc2s1 12140896 KNSDXOPPCLSQHS-UHFFFAOYSA-N 471.670 6.493 0 40 JKAB Cc1cccc(CCN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccn2C)c1 12477902 RHTZFDLKAYKNLB-HHHXNRCGSA-N 477.674 5.199 0 40 JKAB Cc1ccc(-c2c(-c3nc4ccccc4[nH]3)c(-c3ccccc3)nc3c2c(C)nn3-c2ccccc2)cc1 12555253 WFPNTVOWHIAAHT-UHFFFAOYSA-N 491.598 7.915 0 40 JKAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1SCc1cscn1 12605597 XJPZESZHRSFZDG-UHFFFAOYSA-N 499.614 5.628 0 40 JKAB C[C@@H]1C[C@@H](NC(=O)NCCCCCCNC(=O)N[C@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1 12630117 RSXICVZWVHYNBS-COPRSSIGSA-N 450.712 5.575 0 40 JKAB CCc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cc(C)ccc4nc3s2)cc1 12635954 IHZIPAROWVAFND-UHFFFAOYSA-N 471.626 6.026 0 40 JKAB O=C(c1cnccn1)N(Cc1ccccc1)c1nc(-c2ccc(Br)cc2)cs1 12798359 DDGXVYZNIJYEDM-UHFFFAOYSA-N 451.349 5.210 0 40 JKAB O=C(Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccc(Cl)c(Cl)c1 12957845 UZHNVPFEYUKWAE-UHFFFAOYSA-N 460.666 6.871 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2F)cc1 13025487 DZCCGJXIWXRTII-DEOSSOPVSA-N 450.510 5.264 0 40 JKAB O=C(COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)Nc1ccc(Cl)cc1F 13071007 CCNIYTASEHLKOT-UHFFFAOYSA-N 486.977 6.177 0 40 JKAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 13072439 ITXKPZIYWJRQFR-UHFFFAOYSA-N 497.060 5.976 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCc1csc(-c2ccc(F)cc2)n1 13101348 MYPWOIIMSODGRM-UHFFFAOYSA-N 499.687 6.755 0 40 JKAB CC[C@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)Nc4ccc(NC(C)=O)cc4)n3C)cc2C1 13112150 PBPADGKWIMKKPT-ZBFHGGJFSA-N 483.663 5.136 0 40 JKAB Cc1nc(Cc2nnc(SCC(=O)N[C@@H](C)c3ccc(-c4ccccc4)cc3)o2)cs1 13114704 YUGOXIXBHXVVGB-HNNXBMFYSA-N 450.589 5.062 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2c(C)cc(C)cc2C)c1 13497992 PBNGJRBNWOLWLU-NDEPHWFRSA-N 490.669 6.058 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)cc1OC 13498180 GDBJXLRPGMTQDV-SANMLTNESA-N 496.604 5.280 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13498183 GDRGBBFTBCISMK-AREMUKBSSA-N 480.605 5.662 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499432 ZDJRBDRKNFWPQY-VWLOTQADSA-N 490.627 5.569 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cccnc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500375 CZYYYMGWMHPLLR-VWLOTQADSA-N 487.652 5.071 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)ccc3s2)cc1 13584368 YSPNALAQUOZZER-UHFFFAOYSA-N 485.030 6.082 0 40 JKAB CCC1=NN(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccc(Cl)cc2)c2ccccc21 13648567 ISWDUFIIGQAPFO-VWLOTQADSA-N 460.990 6.241 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Br)c1ccccc1 13683800 NNBZVTKSCYKKNI-HNNXBMFYSA-N 487.781 5.611 0 40 JKAB CC[C@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714787 SHGBMMITXGRSEM-OAQYLSRUSA-N 493.412 5.969 0 40 JKAB COCCCn1c(-c2ccccc2)c(NC(=O)c2ccc(Cl)cc2)s/c1=N\c1ccccc1 13786119 ZGJKXWDQBPJFCZ-SGEDCAFJSA-N 478.017 6.391 0 40 JKAB CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)COc2ccc3ccccc3c2)c2ccccc21 13940236 QYXQDMKYDJZONB-PBBNMVCDSA-N 464.565 6.138 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cc(Cl)ccc1OC 14084749 ZZCFLSOABCRGMF-UHFFFAOYSA-N 470.904 5.377 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)cs2)cc1OC 14112945 LYSXAXDLCPKCIJ-UHFFFAOYSA-N 464.616 5.637 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1C 14396770 HBAQVTRJAMUFQO-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 14400182 BCEZPGRAZFPDHC-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1 14404912 OUPHOFDQTDMJOZ-UHFFFAOYSA-N 451.741 5.050 0 40 JKAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1cccc(OCc3ccccc3Cl)c1)CC(=O)N2 15083847 JPSKCIXVZOMQEZ-SFHVURJKSA-N 480.355 5.331 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1 15947150 NYJZQKYGHPEYFE-RUZDIDTESA-N 483.593 5.927 0 40 JKAB CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(Cc1ccccc1)C2=O 16321580 IPYGUUDKBHDNSM-UHFFFAOYSA-N 452.535 5.746 0 40 JKAB Cc1cccc(-n2c(-c3ccc(Cl)cc3Cl)nn(CC(=O)Nc3cc(C)ccc3C)c2=S)c1 16769357 BAZMMYQERLILGF-UHFFFAOYSA-N 497.451 6.941 0 40 JKAB Cc1cc(C)cc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2cnn3-c2ccccc2)c1 17010837 OZYMYRXWDAUESO-UHFFFAOYSA-N 475.600 5.503 0 40 JKAB Cc1ccc(NC(=S)N(CCc2c[nH]c3ccccc23)C(=N)Nc2nc(C)cc(C)n2)cc1 19723019 ODSNWBAJWUQYIO-UHFFFAOYSA-N 457.607 5.172 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccccc4Br)cc3n2)cc1Cl 20610714 LQENXQXKKUPVRB-UHFFFAOYSA-N 457.715 5.097 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1 20766509 LIMBOMBNEHZUTR-UHFFFAOYSA-N 470.978 5.051 0 40 JKAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 21032874 DBMAOOJQXLRBFB-LJQANCHMSA-N 454.473 5.077 0 40 JKAB CCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1 22110753 MHYSEKJMKFMAEY-UHFFFAOYSA-N 467.982 5.377 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)[C@@H]3CCCN(c4ccc(C)cc4)C3)C(C)(C)C)n2)cc1OC 22256296 RMXWOSZOGAQYRV-OAQYLSRUSA-N 492.620 5.106 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1 22310874 GMJCWVOVWKUGDX-HSZRJFAPSA-N 469.006 5.038 0 40 JKAB CN(Cc1ccc(C(F)(F)F)cc1)Cn1nc(-c2ccncc2)n(Cc2ccco2)c1=S 22340267 WTIMUJBQUMXVJF-UHFFFAOYSA-N 459.497 5.226 0 40 JKAB O=C(Cc1csc(COc2ccc(F)cc2)n1)N(Cc1ccc2c(c1)OCO2)C1CCCC1 22377547 QGIATXMHSNDHJK-UHFFFAOYSA-N 468.550 5.104 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cc3cc(C)ccc3C)n2)cc1OC 22565474 KUIUKVQQRIABET-UHFFFAOYSA-N 458.558 5.917 0 40 JKAB COc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(Cl)c(Cl)c1)C(=O)N3C(C)(C)C=C2C 22711446 WQLKXECJQGOAJH-QHCPKHFHSA-N 475.397 5.477 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(Cl)c(Cl)c2)cc1 22757583 BUZWGFJIDNZMHD-UHFFFAOYSA-N 497.205 7.324 0 40 JKAB CC(=O)c1ccc(-c2coc(-c3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC(C)(C)C)cc3)c2)cc1 27515764 XDEHZBPYEZKSSO-VWLOTQADSA-N 472.541 5.786 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3nc(-c4ccc(OC)cc4OC)cs3)c(C)o2)cc1 29255727 ZEVFLTOXNDERQD-UHFFFAOYSA-N 480.542 5.569 0 40 JKAB CC(C)c1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1 31903612 MCEYHMCJLALNKH-QPPBQGQZSA-N 487.575 5.259 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1Br 32127814 AQEDEHAKCXEQCH-UHFFFAOYSA-N 487.353 7.062 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1ccccc1CSc1nc2ccccc2s1 32865734 SKUZQOFUYIXDJT-UHFFFAOYSA-N 495.651 5.282 0 40 JKAB CCN1CCN(CCCCNc2nc(CSc3ccccc3)nc3sc4c(c23)CCC4)CC1 32916216 ITFQNSFJOUNPRU-UHFFFAOYSA-N 481.735 5.302 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)Nc1ccc(F)cc1 33000586 RILSMJULQVCTJH-UHFFFAOYSA-N 455.511 5.558 0 40 JKAB COc1ccc(-c2nc(C)c(-c3cc(O)nc(SCC(=O)Nc4ccccc4Cl)n3)s2)cc1 33170113 FSZKWNSIBHETDT-UHFFFAOYSA-N 499.017 5.674 0 40 JKAB Cc1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 33470493 XHJMZKTVDFHIEQ-UHFFFAOYSA-N 485.049 5.081 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1 33508568 IISWWERGELFAKI-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3c(F)cc(F)cc3Br)o2)cc1C 33664321 MOUAPYJJTXNKHJ-UHFFFAOYSA-N 465.319 5.731 0 40 JKAB Cc1cc(OCc2ccc(-c3n[nH]c(=S)n3CCCN3CCOCC3)cc2)cc(C)c1Cl 33797134 LVZFQYXLMXTPSK-UHFFFAOYSA-N 473.042 5.179 0 40 JKAB COc1cc(CNCc2ccccc2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1 36612577 SWECBFFMWRSVDI-UHFFFAOYSA-N 469.379 5.073 0 40 JKAB CCOc1cc(-c2ccccc2)nc2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc12 44165722 WIKVTGRGQOJJHM-UHFFFAOYSA-N 458.514 5.579 0 40 JKAB O=C(NC(=S)Nc1c(Cl)ccc2nsnc12)c1ccc(-c2cccc(Cl)c2Cl)o1 57314109 JUJDHVISYNSZNW-UHFFFAOYSA-N 483.789 6.038 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCc4c(C)cc(C(C)(C)C)cc4C)sc3c2)c1 59417583 FUNLBLHUEJNJLC-UHFFFAOYSA-N 474.695 8.064 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N[C@@H](C)CCc1ccc(Br)cc1 59988122 LYYFVMQFQWHQAB-ZDUSSCGKSA-N 464.766 5.487 0 40 JKAB COc1ccc(-c2nc(CN3CCN(c4ncnc5sc6c(c45)CCCC6)CC3)cs2)cc1 62273528 XOEVDNZAUFRMGC-UHFFFAOYSA-N 477.659 5.024 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C2CC2)cc1Cl 64987287 FOHWDRJSEBRXNC-UHFFFAOYSA-N 470.982 5.134 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5ccccc5C(F)(F)F)n4ccn3n2)cc1 67260715 ZBBOLFWPDPVADN-UHFFFAOYSA-N 497.546 6.534 0 40 JKAB CC(C)(C)OC(=O)NCCCCC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2ccccc2)nc1 72215842 RYWWASIRHZOYSU-UHFFFAOYSA-N 469.582 6.033 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]12 100521097 YHZHHIWVYMKDCH-SNJRAOIRSA-N 489.615 6.409 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 102518670 XHDNGLYUAYLYOQ-LKSLQULUSA-N 477.560 5.543 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)o1 106732479 VRJCBLNBDKNAJE-JAIQZWGSSA-N 498.354 5.952 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222587266 OOYLGOQSFMHQNA-GDLZYMKVSA-N 470.657 5.567 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222663690 ARYUYKXCARUCOM-NDEPHWFRSA-N 491.075 5.912 0 40 JKAB Cc1ccc([C@H](NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)c2ccccc2)c(C)c1 222884874 JYNSPJIGAYIXMZ-HHHXNRCGSA-N 464.631 5.064 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCC3)ccc2Cl)c1C 223173943 KYUHTVWRNVPPHE-UHFFFAOYSA-N 467.056 5.163 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 223356525 ITKIOAINPMSSGA-OAQYLSRUSA-N 465.034 5.434 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 223360597 LUBWYYTXXVZUMN-LJQANCHMSA-N 485.839 5.748 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccccc1 223398814 HSNITKOSRMLVNF-ZEQRLZLVSA-N 478.042 6.652 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 223448149 FDIXKSLHNKIDEV-FQEVSTJZSA-N 453.385 5.397 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 223564282 ZRWGFIZBJRTXNO-LJQANCHMSA-N 451.032 5.176 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 223880387 OAQOWZXBNJZCST-INIZCTEOSA-N 453.435 5.337 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 223889028 MSXPLTHOGKJIMP-QHCPKHFHSA-N 493.475 6.021 0 40 JKAB Cc1nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)c(Br)cc1Cl 224015369 PDMCRVLSJZUCNJ-UHFFFAOYSA-N 489.266 5.494 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1Cl 224047812 GZGXHKGIXWQCLQ-LOSJGSFVSA-N 497.064 5.854 0 40 JKAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccc(-c2ccccc2)cc1 224221597 CVUYKRSNOCDENF-UHFFFAOYSA-N 492.619 5.899 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 224329490 YDCZZELMDRDDRN-RUZDIDTESA-N 484.974 5.327 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 224347016 ZCPSYZSGSUHQOH-RPBOFIJWSA-N 457.624 6.565 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224375122 CTPPJPHXDNAUGA-KAYWLYCHSA-N 452.627 6.481 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 224375320 PASDNYARETWSGD-NSOVKSMOSA-N 481.669 6.239 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 224399563 ROGZIGAKSOHBPS-HSZRJFAPSA-N 460.590 5.064 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1COc1ccc(C(C)(C)C)cc1 224528094 UNESNWJRGHVBFQ-IBGZPJMESA-N 466.021 7.106 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1COc1ccc(Cl)c(C)c1 224545426 IUEDLVCBYBELBD-UHFFFAOYSA-N 460.357 6.540 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1cc(C)cc(C)c1C 224609725 ZXGWJRBTPVHLRY-UHFFFAOYSA-N 458.385 7.149 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 224612751 BIGJXPSBISREAN-XZOQPEGZSA-N 491.414 5.518 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 224618185 KTNVINFGTDWUGF-DHIUTWEWSA-N 482.392 6.531 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(-c3ccccc3)c2)N1c1ccc(Oc2ccccc2)cc1 224654538 AJRWDPDWYULMSZ-WDYNHAJCSA-N 488.616 6.842 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(CSc3ccc(Cl)cc3)c2)cc1 224679686 YOQGBRSZFRXRFC-UHFFFAOYSA-N 498.044 7.240 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 224746623 VFQXFVRLOOVZLN-NTFVMDSBSA-N 496.607 6.166 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COCc1ccccc1 224753768 NVOVCUQJLLHYPU-NTEUORMPSA-N 470.613 5.273 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Br)s2)c1 224827942 MSMWDDLSTCRUEA-RBUKOAKNSA-N 476.421 5.100 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 224835316 ACSXPTJRZGYAMX-FQEVSTJZSA-N 485.839 5.605 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)ccc1Br 224920552 XMRLXKOXQXWFDA-RTWAWAEBSA-N 455.425 5.712 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224953304 LRISZIMKDZCLGM-UHFFFAOYSA-N 498.048 5.473 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)cc1 224953902 FAXRWZQIJKUQMC-UHFFFAOYSA-N 476.330 5.982 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 224973519 UJTNNNOVQHSSMC-UHFFFAOYSA-N 491.012 6.297 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225008140 HUADSYRHFQIZAA-DLBZAZTESA-N 467.462 5.559 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1 225057170 XPKHVJLWTWLMQN-MOPGFXCFSA-N 491.495 5.323 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1 225087960 OVFHMHXUPUTWDC-AREMUKBSSA-N 450.623 5.410 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 225106479 PNSJNOJTMZBHGW-SFHVURJKSA-N 471.022 5.360 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1 225119049 QCOXJCIZJUQKPP-SANMLTNESA-N 450.623 5.247 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 225340728 WHELMXPHTCYVKZ-JKSUJKDBSA-N 469.840 5.911 0 40 JKAB COc1cc2c(cc1OC)-n1cccc1[C@H](c1ccc(NS(=O)(=O)c3cccs3)cc1)CC2=O 225382648 DJRISQIUARIKPV-SFHVURJKSA-N 494.594 5.075 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225488484 UYTHJCFAFSPZGC-VGSWGCGISA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 225558542 IFSHBTIFKNNGTE-CVDCTZTESA-N 461.071 5.853 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1)Nc1ccccc1F 225616416 KIQSDKKFNVKVHL-IZZNHLLZSA-N 485.588 5.013 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(C)c1 225657565 XHEIOKAVCHPLJQ-NDEPHWFRSA-N 472.629 5.103 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 225659268 JEIIHVVZXGDTIX-DVECYGJZSA-N 450.554 5.080 0 40 JKAB S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(N2CCCC2)cc(N2Cc3ccccc3C2)n1 225970575 DUUNUJCAESUJSH-UHFFFAOYSA-N 498.700 5.395 0 40 JKAB C[C@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](c5ccccc5)[C@@H](C4)[C@@H]3C2=O)cc1)C(=O)c1ccccc1 226404067 POUUQZGFKYJEAO-OGEUWERLSA-N 493.559 5.044 0 40 JKAB C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SC[C@@H](O)c1ccccc1 245237549 MZFWZNQBKZTBII-VQHDKVTMSA-N 467.610 5.819 0 40 JKAB O=c1c(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)sc2nc(-c3ccc(F)cc3)nn12 254616737 KEZRLWPLPLOPKQ-UHFFFAOYSA-N 458.301 5.072 0 40 JKAB O=C(N1CCC[C@H](Cc2ccc3ccncc3c2)CC1)C1(Cc2ccccc2F)CCOCC1 257205674 BACCTECPQKHAOQ-QFIPXVFZSA-N 460.593 5.585 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCC[C@H]3c3ncc(Cc4ccc(Cl)cc4)o3)[nH]n2)c1 257273319 NGCGVNBTDLDEPQ-QHCPKHFHSA-N 462.937 5.295 0 40 JKAB O=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]([C@H](Nc2ccc(F)cc2)c2cccc(Cl)c2)C1 257333180 YANIGUXFBHOGME-UBFVSLLYSA-N 468.956 5.652 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 260951553 YKSQOWOLXSRBJT-LJQANCHMSA-N 483.033 5.210 0 40 JKAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1 408527612 FABXKCVEYBXGDY-OAHLLOKOSA-N 479.385 5.050 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2[C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1 408558561 UWDYMMIRMOGIOE-MHZLTWQESA-N 459.998 7.159 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1 408559060 VGJUUMLIVRHKRX-UHFFFAOYSA-N 499.803 6.099 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSCc3ccc(Br)cc3)ccc21 408574970 HFYOCNTYZJNHGK-UHFFFAOYSA-N 453.405 6.449 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 408584963 XFBOEBSOKROOBO-QGZVFWFLSA-N 492.984 5.030 0 40 JKAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)c1 408642668 PJHJGOWZUCNJMJ-KRWDZBQOSA-N 465.347 5.541 0 40 JKAB COc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2cc(C)cc(C)c2)cc1 408647706 UWRHJVSCEYERTF-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cc(C)cc(C)c3)cc2)cc1 408648715 YPEAJQUKROAREC-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB O=C(COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1Cl 408663087 KZBZUINQSNCHKM-UHFFFAOYSA-N 471.340 5.620 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc(Cl)c3C)c3ccccc3n2)cc1 408668625 MKWPPHJEBCPAOI-UHFFFAOYSA-N 460.917 5.668 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408680411 RVZPMCFPLJEKET-HXUWFJFHSA-N 462.930 5.076 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)Nc4ccc5c(c4)oc4ccccc45)CC3=O)cc2)cc1 408685114 OQYWIAQZGJZSFC-HXUWFJFHSA-N 476.532 6.678 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 408933115 HQMJYKVOISPZEM-FHNWIRHTSA-N 463.759 5.373 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 409003420 FWZXCKPMBMDMFS-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB O=C1N/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C(=O)N1c1ccccc1 409019348 YUOOFWAYEZECAT-GZTJUZNOSA-N 475.751 5.944 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2ccc(Br)cc2)cc1 409025987 CTTWMUUGWQMQDR-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409062978 DVLUDKQRZDVPSB-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)N1c1cccc(Cl)c1 409071054 PUVJBJUCTDOXBA-SSDVNMTOSA-N 496.781 6.747 0 40 JKAB CCCc1sc2nc(SCCOc3ccc(C)cc3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409117380 OIZLIEQTKVTNGR-UHFFFAOYSA-N 480.655 6.196 0 40 JKAB Cc1ccccc1NCc1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1 409121477 XFMUGRJZDZVCMN-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCCN(Cc1ccccc1)C(=O)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 409126140 NBHXFUMWOXPYNV-UHFFFAOYSA-N 470.554 5.541 0 40 JKAB Cc1ccc(COc2ccc(C[C@H]3SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)cc1 409161179 KNBSKPMPTWOXEP-HSZRJFAPSA-N 451.975 6.034 0 40 JKAB O=C1S/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)N1Cc1ccccc1 409164669 LTTLAVXSLUULOA-LPYMAVHISA-N 470.377 6.809 0 40 JKAB O=S(=O)(Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccc(Br)s1 409174423 SUARMASSZZZSOB-UHFFFAOYSA-N 452.439 5.851 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)cc1Cl 409184716 ZVZYXFPNWYZELV-NTUHNPAUSA-N 461.370 5.755 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCc1ccccc1 409192704 ZFESIFJIAZXOCQ-HYARGMPZSA-N 451.931 6.169 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O)c1ccccc1 409219585 OITZJWONWDAFEL-OEAKJJBVSA-N 463.942 5.838 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2cccc3ccccc23)C1=O)c1ccccc1 409225333 OJZNHGQMHVBTGB-PKAZHMFMSA-N 479.557 6.338 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1ccccc1 409259732 DLOWFUZXVLVMKQ-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 409320910 FSXFBIWMFPUUOJ-UHFFFAOYSA-N 471.022 5.990 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367137 GUMQXJHCASOAHS-UHFFFAOYSA-N 471.022 5.403 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OC)c1OCc1ccccc1Cl 409378443 PGDBRZIMTPPAKM-OAQYLSRUSA-N 470.978 5.695 0 40 JKAB COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCCn3ccc(C)n3)cc2)CC1 585273632 QDWXQIDNJWWGNN-UHFFFAOYSA-N 484.040 5.374 0 40 JKAB CC(C)CCN1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)CCOc1cccc(F)c1)C2 643589145 OKMPOKDWPACLDP-RPBOFIJWSA-N 467.629 5.318 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2Cl)C(C(=O)Nc2ccccc2)=C(C)N1 634409 UWLLCNUKKMXBKH-UHFFFAOYSA-N 457.961 5.852 0 40 JKAB COc1cccc(-c2ccc3c(N)c(C(=O)Nc4cccc(Br)c4)sc3n2)c1 661212 KAQIURIWTTVBIA-UHFFFAOYSA-N 454.349 5.569 0 40 JKAB COc1cccc(-c2ccc3c(N)c(C(=O)NCc4ccc(C(F)(F)F)cc4)sc3n2)c1 661250 ZRQYTWZLEQFQGW-UHFFFAOYSA-N 457.477 5.503 0 40 JKAB O=C(c1cccc(Br)c1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 725087 GEYBDIDWRKGBME-DEOSSOPVSA-N 475.342 5.447 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4ccc(C)cc4C)ccc3o2)cc1Br 847301 YEFKDIKQQGKMAK-UHFFFAOYSA-N 481.346 5.900 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1c(Cl)cc(Cl)cc1Cl 863287 XDHSGGSLFRRLGU-UHFFFAOYSA-N 490.803 6.020 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 1224973 UUKOBURUFVTMNU-UHFFFAOYSA-N 471.626 5.807 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccc(C)cc2)c1 1331647 JULIVAIKDKVLSM-LJAQVGFWSA-N 496.632 5.893 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1C 1336096 CYEICQVOYLWITD-RUZDIDTESA-N 450.604 5.724 0 40 JKAB COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5cccc(OC)c5)CC4)n3n2)cc1 1341305 GQWFKEHOXRKBHA-UHFFFAOYSA-N 491.595 5.407 0 40 JKAB COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(Cc1ccccc1)c1ccc(F)cc1 1353736 JOEOESAVZAMKHP-UHFFFAOYSA-N 499.517 5.730 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 1374160 DOGDXDBHHNXWKQ-QHCPKHFHSA-N 462.623 5.153 0 40 JKAB OC(c1ccccc1)(c1ccccc1)[C@@H]1C(=C(c2ccccc2)c2ccccc2)[C@@H]1c1ccccc1 1707171 YGIYAGKALZVPEZ-TWJUONSBSA-N 464.608 7.838 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1 1915293 GMVLDNAOMXNBLV-SFQUDFHCSA-N 477.988 6.239 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1-2 2085786 LQQYDDDWBZYWFQ-AREMUKBSSA-N 484.625 6.903 0 40 JKAB Nc1c(C(=O)Nc2cccc(F)c2)c2nc3ccccc3nc2n1-c1ccc(Br)cc1 2291462 ROTXMARFZHWNEF-UHFFFAOYSA-N 476.309 5.310 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc(Cl)c3)sc2c1 2441885 SSXLRXTZQHGGMD-QFIPXVFZSA-N 488.952 6.205 0 40 JKAB Cc1cc(C(=O)COC(=O)C2(c3ccccc3F)CCCC2)c(C)n1Cc1ccc2c(c1)OCO2 2635202 DZAPXVUILFUJDZ-UHFFFAOYSA-N 477.532 5.259 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2=O)cc1OC 2667583 IAOKSSWRIJFMCH-UHFFFAOYSA-N 471.336 6.671 0 40 JKAB biogenic CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2Cc1cccc(Cl)c1 2692017 VDMOBMLZKNMCDD-UHFFFAOYSA-N 471.937 5.074 0 40 JKAB CCCCSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Br)cc1 2721803 MXUBEGMWMHGOEL-UHFFFAOYSA-N 458.424 5.891 0 40 JKAB S=C(NCc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)N1CCCCC1 3215424 SLMQNARPFICPTP-UHFFFAOYSA-N 455.425 5.162 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc4ccccc34)c2)cc1 3241671 LZINQADDUNEQHU-UHFFFAOYSA-N 474.582 5.624 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)c3ccccc3n2)cc1C 3265928 TZXAGDSWLOIGQT-UHFFFAOYSA-N 471.556 7.225 0 40 JKAB COc1ccc(C)cc1NC(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 3268744 UMUPRUCSZSAMGZ-UHFFFAOYSA-N 460.917 5.668 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)NCC(C)C)nnc1-c1ccc(Cl)cc1Cl 3293686 XYCFAXUIIDYGIR-UHFFFAOYSA-N 491.488 6.230 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1oc2ccccc2c1CSc1ccc(Cl)cc1 3334903 KQOJIVQUCFHXTQ-UHFFFAOYSA-N 484.020 7.898 0 40 JKAB COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cc4ccccc4s3)c(=O)n1C2 5410620 DQOSEGIWBIBBBQ-PKOBYXMFSA-N 471.582 5.390 0 40 JKAB biogenic,in-vitro COc1ccc(C(c2ccc(C(C)C)cc(OC)c2=O)c2ccc(C(C)C)cc(OC)c2=O)cc1 5813077 WJFOTWNIPNNKTM-UHFFFAOYSA-N 474.597 5.860 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1 5946151 LNLICXMIMPYRMV-UHFFFAOYSA-N 491.657 6.163 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1 6301423 OPQYLBFWSCPHGH-UHFFFAOYSA-N 484.980 5.329 0 40 JKAB COc1ccccc1C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)s1 8396272 BXYODCFXXHSFDU-UHFFFAOYSA-N 462.574 7.405 0 40 JKAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2c1 8582499 BFHUWISEGUVCNO-MHZLTWQESA-N 494.599 5.323 0 40 JKAB aggregator CCOc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)cc1 8599312 UREPIINNYILYFA-UHFFFAOYSA-N 458.587 5.088 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 8722061 LTQPMVUVXSZPIL-GFCCVEGCSA-N 454.514 5.661 0 40 JKAB COc1cccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3ccco3)C2)c1 8742869 CKHMAPWCHCUGJG-RUZDIDTESA-N 480.955 6.908 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 8750122 FOZXJFASLPJZFX-UHFFFAOYSA-N 479.989 5.146 0 40 JKAB COc1ccccc1OCCCn1c([C@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 8753363 FUYLMZWGNYVWJT-QFIPXVFZSA-N 455.558 5.030 0 40 JKAB Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)c1 8768694 JANVQTXYYLEGTH-UHFFFAOYSA-N 492.004 5.741 0 40 JKAB CC1(C)C[C@@](CC(=O)NCC[C@@H](Cc2ccccc2)c2ccco2)(c2ccc(Cl)cc2)CCO1 8770473 NNHQZCXHSUMHBD-MUAVYFROSA-N 480.048 6.683 0 40 JKAB biogenic Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810065 BFPXRVHGHRAUEV-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(nc3sc(C(=O)c4ccc(F)cc4)c(N)c3c2-c2cccs2)C1 8934344 QOTKOAORRKPRKS-OAHLLOKOSA-N 464.631 7.128 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OC(=O)C3CCC(CNC(=O)OCc4ccccc4)CC3)ccc12 8951981 XNCWARJQFQVELM-UHFFFAOYSA-N 491.584 5.692 0 40 JKAB biogenic CC(C)(C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O 9094731 DMKUADZPDHPAPS-UHFFFAOYSA-N 457.482 5.052 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccs5)nc4c32)cc1OC 9191612 ABUVUMUZNACMRB-HSZRJFAPSA-N 492.560 6.309 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccc(Cl)cc5)nc4c32)cc1OC 9191710 XURXKOXFOSBFDA-QFIPXVFZSA-N 486.915 5.453 0 40 JKAB Cn1cc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)c2ccccc2)c2ccccc21 9272535 BRMIXCYTNROMIP-DEOSSOPVSA-N 458.359 5.932 0 40 JKAB Cc1cc(C)n2c(SCc3cc(Br)cc4c3O[C@H](c3ccccc3)OC4)nnc2n1 9284482 OJGVYMFVXQIJCV-HXUWFJFHSA-N 483.391 5.404 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c(C)c1 9292019 XIPBWSMXBRJSGS-ZLNRFVROSA-N 467.352 5.661 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 9304030 NIOVCJVIGPLNDE-SWLSCSKDSA-N 460.334 5.287 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 9307637 AJZGWLXXMRJZNQ-UHFFFAOYSA-N 470.642 6.525 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Cl)cc2)c(C)c1 9307999 RGXFTYPZDHFTGB-UHFFFAOYSA-N 463.994 5.639 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1N=C(c2cccs2)C[C@H]1c1ccco1 9336664 QBMFPILPHGROBR-SFHVURJKSA-N 495.655 5.390 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)c2)c(C)c1 9338462 OISUWRZQSUCMFP-QHCPKHFHSA-N 494.613 5.223 0 40 JKAB Cc1ccc(-c2c([C@@H]3c4ccccc4C(=O)N3[C@@H](C)c3ccccc3)c3ccccc3n2C)cc1 9355488 SFMUHDKPSOFDEJ-UGDMGKLASA-N 456.589 7.460 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 9504375 JMUUYCROXMKQTA-MRXNPFEDSA-N 461.612 6.267 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)nnc1-c1ccccc1 9510346 ARBJZSCLCZILLF-OAQYLSRUSA-N 492.004 5.681 0 40 JKAB COC(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)cc1 9583762 HBELIGBCPLCZBV-UHFFFAOYSA-N 454.592 5.047 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccc(N2CCCCCC2)cc1 9781342 NDHWHFSBRIEBLD-UHFFFAOYSA-N 453.637 5.453 0 40 JKAB COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc(Cl)c1OCc1ccc(Cl)cc1 9805463 MWSWBNNZOOLYQV-UHFFFAOYSA-N 489.359 5.235 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 9815356 SLPMJOWUORREHE-UHFFFAOYSA-N 491.638 5.141 0 40 JKAB COc1ccc(/C=C/C(=O)NC2=Nc3ccccc3N=C(C)[C@H]2c2ccc(Cl)cc2)cc1OC 9846877 KZUCJAGCNAOLRO-JPPCNPEHSA-N 473.960 6.107 0 40 JKAB COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1 9891858 ILXWPXHMNRPEJP-UHFFFAOYSA-N 482.964 5.075 0 40 JKAB Cc1ccc2nc(CSc3nnc(-c4cc(-c5cccs5)nc5ccccc45)o3)cc(=O)n2c1 9959726 FFBQASWYWKENSL-UHFFFAOYSA-N 483.578 5.622 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)ccc1N1CCOCC1 10059853 ZOMRSQSWKNTBIC-UHFFFAOYSA-N 489.355 5.519 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NC(c1ccccc1)c1ccccc1 10314379 JGMYPIWMCGAOTH-UHFFFAOYSA-N 456.567 5.315 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2N1S(=O)(=O)c1ccccc1 10325608 FPNPBIQGBGTTTI-AWEZNQCLSA-N 494.922 5.751 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)cc2)S(C)(=O)=O)c1 10358860 YMLMCWFYHCWWRH-UHFFFAOYSA-N 497.831 6.174 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc(-c2nc3ccccc3s2)s1 11024124 KNXLBVFZWUTPEH-UHFFFAOYSA-N 488.446 7.707 0 40 JKAB O=C(CSc1nncn1-c1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21 11426999 KMLHSLJXZFQHRD-UHFFFAOYSA-N 450.976 5.842 0 40 JKAB COC(=O)c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C[C@@H](c1ccc(Cl)cc1)OC2=O 11690491 JGFFRURRJLDCHG-NRFANRHFSA-N 470.308 5.487 0 40 JKAB COc1ccccc1-c1cnc(N)nc1-c1ccc(OCc2c(Cl)cccc2Cl)cc1O 11866346 GDGIRVAWZUPRLU-UHFFFAOYSA-N 468.340 5.993 0 40 JKAB biogenic COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2sccc2C)cc1 12478112 FXNOBIOIGAXWLH-RUZDIDTESA-N 496.698 5.888 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1)c1ccc(F)cc1 12550019 SQHNPVCHVPGJAU-MRXNPFEDSA-N 456.562 5.698 0 40 JKAB COc1cc(-c2ccc(NC(=O)NC3CCCCC3)c(OC)c2)ccc1NC(=O)NC1CCCCC1 12564126 XUSQWLMXKBVKND-UHFFFAOYSA-N 494.636 6.279 0 40 JKAB O=C(CSc1nc2ccccc2n1CCc1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl 12658419 VHEZPVXVKWXOLJ-UHFFFAOYSA-N 490.938 6.077 0 40 JKAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2)cc1)[C@@H]1CCCCN1C(=O)c1cccs1 12742069 CTYZTOZRISAAJZ-SANMLTNESA-N 487.669 5.322 0 40 JKAB C[C@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)Nc1ccc(Cl)cc1 12806264 UISGVZNNZFLUMN-INIZCTEOSA-N 494.020 5.033 0 40 JKAB CC(C)[C@@]12CC[C@@](C)(O1)[C@@H](Oc1cccc(Cl)c1CNS(=O)(=O)c1ccc(F)cc1)C2 12856178 RQDFPMJEAUJJQG-ZRBLBEILSA-N 467.990 5.073 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCc1ncc(-c2ccc(F)cc2)o1 12919951 MSODTOHGOVNXSN-UHFFFAOYSA-N 483.849 5.183 0 40 JKAB Cc1nnc(SCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@@H](C)C3)n1-c1ccccc1 13017067 FVPXZKHVWUGHCF-OAHLLOKOSA-N 484.647 5.058 0 40 JKAB C[C@H](OC(=O)/C=C/c1cccc(Br)c1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13074693 WKXFZYLYKNKJQK-ZCRIDZFUSA-N 493.329 5.434 0 40 JKAB CC[C@H](C)n1c(SCc2cn(-c3ccccc3)nc2-c2ccccc2)nc2ccccc2c1=O 13098551 MOESGGIZWFGNIX-FQEVSTJZSA-N 466.610 6.513 0 40 JKAB CCOc1cc(C(=O)Nc2nc(-c3cc(C)c(C)cc3C)cs2)cc(OCC)c1OCC 13102193 ILCUCSUWQKFGRP-UHFFFAOYSA-N 454.592 6.184 0 40 JKAB Cc1cc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)c(C)n1C 13112279 UCZANMJCPOIKFW-UHFFFAOYSA-N 470.982 5.082 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCCOc1ccc(Cl)cc1C 13129199 VQYYSZNLFAFJMB-UHFFFAOYSA-N 495.041 5.019 0 40 JKAB CCc1cc2c(CSc3nnc(-c4cccs4)n3Cc3ccccc3)cc(=O)oc2cc1O 13133988 HSOYEPGFWPUALO-UHFFFAOYSA-N 475.595 5.722 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NCc1ccc(Cl)cc1 13146325 NJGHJYBUSZGIQU-UHFFFAOYSA-N 469.397 5.650 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1 13497717 XJSVTJUIPRSIDS-RUZDIDTESA-N 483.033 5.786 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)c1ccccn1 13502286 OPAKYSAIBPPXIW-VWLOTQADSA-N 461.993 5.568 0 40 JKAB COc1ccc(NC(=O)c2ncoc2-c2ccc(Cl)cc2)cc1NC(=O)c1cccs1 13565445 DBEAIUSWXWUGII-UHFFFAOYSA-N 453.907 5.570 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3sccc3C)c(-c3sccc3C)n2)cc1 13566482 GPXZMXWSSWOLLH-UHFFFAOYSA-N 480.640 5.879 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1 13676321 RYNFSLZHCASPRR-LJQANCHMSA-N 472.651 5.048 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N(Cc1ccccc1)Cc1ccccc1 13682551 CSYRMVUXDXLWIC-UHFFFAOYSA-N 462.596 5.392 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1C 13841910 RGTKJLYHTSKEFN-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccc(C)c(Cl)c4)nc3c2)c(F)c1F 14272621 KMLIENVVXZURGI-UHFFFAOYSA-N 464.802 6.274 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 14279211 QWNVSSRJXPXCIL-UHFFFAOYSA-N 486.399 5.810 0 40 JKAB O=C(CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3)N1c2ccccc2Sc2ccccc21 15379143 KOYWSZSEVHDYQP-UHFFFAOYSA-N 477.636 5.785 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cccc2c1=O 15536259 PIFLXULQFVIXFX-UHFFFAOYSA-N 493.485 5.145 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc12 16042131 NEYHZWGUVPSDQM-AREMUKBSSA-N 499.563 5.579 0 40 JKAB biogenic CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4cc(C)ccc4C(C)C)c3)nc2c1 16610696 ZEUDJSDPZSYCOU-HXUWFJFHSA-N 456.586 7.458 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1 16699476 DMSFXTAKLNWKPH-UHFFFAOYSA-N 478.936 5.379 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)s4)=NN32)c1 16758683 OBSCJLPCEMHXPS-SIKLNZKXSA-N 455.377 6.070 0 40 JKAB Cc1cc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4)C3)nc3ccccc32)cc(C)c1Cl 16902954 VBAQXJDBJHHCTF-UNMCSNQZSA-N 490.003 5.267 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1c(-c2ccc(F)cc2)nc2n1CCS2 16977013 QRUQJAXEYALALB-UHFFFAOYSA-N 468.941 5.342 0 40 JKAB COc1ccc2[nH]c(C)c(CCN(Cc3ccco3)C(=S)Nc3cccc(Cl)c3)c2c1 16977517 DJFMUALLNZJSLE-UHFFFAOYSA-N 453.995 6.173 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc(OCC)c1OCC 17307125 JCCAGISCHDBEHW-UHFFFAOYSA-N 494.613 5.790 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc(C(F)(F)F)c3)[C@H]2C(=O)N1c1ccccc1Cl 18056195 VMZODESNPGWALM-NJDAHSKKSA-N 472.850 5.410 0 40 JKAB O[C@H](CSCc1ccc(Br)cc1)[C@@H](O)CSCc1ccc(Br)cc1 19625382 XBCISJRHBNJRHB-HDICACEKSA-N 492.298 5.100 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 20004807 MYTJUGBFDXVCME-XMMPIXPASA-N 464.631 5.065 0 40 JKAB Cc1n[nH]c(O)c1[C@H](c1cccc(OCc2ccc(Cl)c(Cl)c2)c1)c1c(O)n[nH]c1C 20033494 WVFMBFXAKDQVMF-UHFFFAOYSA-N 459.333 5.227 0 40 JKAB CCSc1ccccc1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 20044175 BLVMURUFHZVTTG-SFHVURJKSA-N 470.616 5.384 0 40 JKAB CCOc1ccc(-c2nc(SCC(=O)NCc3ccco3)c(-c3ccc(OC)c(OC)c3)[nH]2)cc1 20182338 ALPFSJXDOMXIDG-UHFFFAOYSA-N 493.585 5.161 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 20239801 MOMHUPMPGQUKRX-PMERELPUSA-N 494.616 6.292 0 40 JKAB CN1CCc2c(sc3nc(SCc4ccc(F)cc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 20331522 TYYXBGBLLNMPRO-UHFFFAOYSA-N 472.010 5.520 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1ccc(OC)c(CSc2nnc(-c3ccccc3)o2)c1 20375444 XBBYHSNKDURWIU-RUZDIDTESA-N 498.608 5.763 0 40 JKAB biogenic COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)Nc3ccc(C)cc3)cc2c1 20448262 BJFJBUVKGHOEFG-UHFFFAOYSA-N 480.611 5.604 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccc(C)cc1 20452886 MNUWKRWFVSIBOY-JOCHJYFZSA-N 471.022 5.947 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(F)c(Cl)c5)o4)cc3n2)cc1 20610171 GRFXVJFQIIJCIF-UHFFFAOYSA-N 460.896 6.288 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)Nc1ccc(Oc2ccccc2)cc1 21042941 VIZJZCHELOMPBK-UHFFFAOYSA-N 499.929 6.287 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccc(Cl)cc2)cc1 21673418 FEPVAENPNNODNU-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB Clc1ccc(COc2ccc(Cl)cc2CNCCSc2nnnn2-c2ccccc2)cc1 22107971 OASWMBYNMPBUCX-UHFFFAOYSA-N 486.428 5.430 0 40 JKAB COc1cc(C2SCCS2)ccc1OC(=O)c1cc(-c2ccccc2)nc2onc(C)c12 22239835 XILDSDWPZOXWHJ-UHFFFAOYSA-N 464.568 5.905 0 40 JKAB Cc1ccc(-c2noc(CNS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)n2)cc1 22255295 TYWCIHHBXGCSSE-UHFFFAOYSA-N 455.624 5.894 0 40 JKAB Cc1cc(NC(=O)[C@@H](Sc2ccc(NC(=S)Nc3ccccc3)cc2)c2ccccc2)no1 22710849 HFNBCFCGHGVOHG-QHCPKHFHSA-N 474.611 6.264 0 40 JKAB Cc1nc2sc([C@@H](c3ccc(C(C)C)cc3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1 23157215 DTCPAPUQYPGWND-JOCHJYFZSA-N 482.053 5.493 0 40 JKAB COc1ccc(NC(=O)[C@H](C)Sc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)cc1Cl 24228532 GFMMZBLDBPWIEE-KBPBESRZSA-N 494.448 5.325 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(F)cc1 27525452 PHKMDWHEEJSPJN-UHFFFAOYSA-N 482.378 6.119 0 40 JKAB O=C(c1ccccc1)N(Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 27740655 CHTIAAXQRTZFLG-KRWDZBQOSA-N 464.370 5.083 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCCC2)c1cc(-c2ccccc2)on1 27989836 LHMATSSEDGTUNF-UHFFFAOYSA-N 471.582 5.507 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)Cc1nc(-c2ccc(Cl)cc2)no1 28730253 CSBZENINQQLRRL-UHFFFAOYSA-N 456.377 5.537 0 40 JKAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)NC[C@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 28804057 KSTAYNRDCSOSJB-QFQXNSOFSA-N 491.639 5.934 0 40 JKAB O=C(CNc1ccccc1C(=O)NCCc1ccccc1)Nc1ccccc1SC(F)F 30493102 VGXUDVOCTUTSTC-UHFFFAOYSA-N 455.530 5.024 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccc(OC)cc1 30753602 UEWBIZHSDAFOEA-JOCHJYFZSA-N 487.021 5.647 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2cc(OC)c(OC)cc2-c2nc(-c3ccccc3)no2)cc1 32069946 IIDOCCHALPZOKA-SDNWHVSQSA-N 457.486 5.081 0 40 JKAB O=C(Nc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2s1)c1cncc(Br)c1 32688939 BOEDTPCOEUIDRY-UHFFFAOYSA-N 479.281 5.787 0 40 JKAB CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCc1cc(=O)c2ccccc2[nH]1 33064315 GUACIOZUHBCCFT-UHFFFAOYSA-N 454.983 5.281 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](NCCc2ccccc2)c2ccccc2)sc2c1CC[C@@H](C)C2 34800867 FHJCBZLGQCRZQP-CLOONOSVSA-N 476.642 5.562 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)n2C(C)C)cc1 40057054 FVAMBOBPUIBFIW-UHFFFAOYSA-N 488.617 5.329 0 40 JKAB C[C@@H](c1ccccc1F)N(Cn1nc(-c2cccnc2)n(Cc2ccccc2)c1=S)C1CC1 40158180 PUTUVSVTJHHQCJ-IBGZPJMESA-N 459.594 5.847 0 40 JKAB Cc1cc2nc(COc3cc(Cl)ccc3NC(=O)c3ccc(Cl)cc3Cl)cc(=O)n2o1 41077224 VRTLQQSEZBMBGV-UHFFFAOYSA-N 478.719 5.387 0 40 JKAB CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]43C)[C@H]2C1 43721717 PGOYMURMZNDHNS-ZYIDEPLCSA-N 472.710 6.206 0 40 JKAB endogenous O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 44842785 FBPBSKBFPVMYTH-UHFFFAOYSA-N 450.560 5.047 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccc(F)cc3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073671 PFMIIJRTXSYKGK-UHFFFAOYSA-N 484.574 5.517 0 40 JKAB COc1ccc(C(=O)N2c3c(OC)cc(OC)cc3[C@@H](Nc3ccc(OC)cc3OC)C[C@@H]2C)cc1 51367113 GYFAHERJSPVRNR-XDHUDOTRSA-N 492.572 5.322 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 57640667 JUZIUSDSGVNDCX-HHHXNRCGSA-N 484.648 5.654 0 40 JKAB O=C1S/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)N1c1ccccc1 59418143 HGSWOLDHUPGXSZ-FYJGNVAPSA-N 484.346 6.408 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)Nc1ccc(F)cc1F 67207733 XEWHXDMICFOHKS-UHFFFAOYSA-N 477.240 5.024 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3F)nc3ccsc3c2=O)c(C)c1 67217337 VPPQGCKGOWAPPU-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nc3ccsc3c2=O)ccc1F 67217807 CBKLLNSGHXBSRQ-UHFFFAOYSA-N 494.400 5.932 0 40 JKAB COc1cccc(CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc3c(c2)OCO3)c1 67259805 BOJKRRLCMFQINX-UHFFFAOYSA-N 472.522 5.221 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc(N)cc5)CC[C@]4(C)[C@H]3CC[C@@H]21 70697585 INJDWBKZKNIFDN-NYEOCPKASA-N 491.760 8.446 0 40 JKAB biogenic CCCCN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1C(=O)OCc1ccccc1 72215069 RCFDCCKQCSFUJQ-HSZRJFAPSA-N 467.610 6.487 0 40 JKAB O=C1CCCN1c1ccc(OCc2cccc(COc3ccc(N4CCCC4=O)cc3)c2)cc1 89774562 LXCFJVKDUVALGZ-UHFFFAOYSA-N 456.542 5.098 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CC[C@H](c2ccccc2C(F)(F)F)CC1 91252374 NBMMPTWSOVWCCZ-ZDUSSCGKSA-N 477.426 5.832 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(CC(=O)NCc3ccccc3)[C@@H](c3ccc(F)cc3)C2=C(O)C1 100141923 QNKVGXRROVVKLH-LJAQVGFWSA-N 483.587 6.408 0 40 JKAB CC1(C)[C@H]2CCC[C@@]1(C)CN2S(=O)(=O)c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1 100147798 GYBJCPSRCVWFRZ-OFNKIYASSA-N 482.980 5.460 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 100429585 DMDHLKQBLSCHHE-YKGWIAGDSA-N 490.559 7.152 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N[C@@H](c4ccc(C(F)(F)F)cc4)C3=C(O)C2)cc1 100992372 GQMXRNPALISKGL-QYBDOPJKSA-N 464.487 7.343 0 40 JKAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)cc1 101104934 JWKITCPXNBBFCQ-LSGCGUROSA-N 461.517 5.035 0 40 JKAB CCc1cccc2c(C(=O)CSc3nnc(-c4cccs4)n3[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c[nH]c12 102315596 GJHBCHGDJNOPEN-IGGJEDBVSA-N 490.698 7.023 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)nnc2-c2ccccc2)cc1 102987600 KWGPPKHEMACRGY-KDYSTLNUSA-N 476.646 5.462 0 40 JKAB CCOC(=O)c1c(N/C=C2/C(=O)N(c3ccc(OC)cc3)C(=O)c3ccccc32)sc2c1CCC2 103004154 JNJDEDMUJGGZLD-RCCKNPSSSA-N 488.565 5.062 0 40 JKAB CC1=C(C)[C@H](NC[C@@H]2CCCO2)N(C[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)C1=O 103540234 UKAOSFBZTLJMQZ-VHHYWBIWSA-N 478.721 6.094 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)/C=C/c1ccccc1 105301136 LULHSQHFOAPDAQ-QNTSBKDDSA-N 490.665 8.166 0 40 JKAB COc1ccc(/N=c2/scc(-c3ccc4c(c3)NC(=O)CO4)n2CCC2=CCCCC2)cc1 105756724 DTBQMDUGUDKNON-CYYJNZCTSA-N 461.587 5.679 0 40 JKAB CC(C)(C)c1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(C(C)(C)C)c1O 106756781 VGTKXLVDCDPNCP-RGEXLXHISA-N 458.624 5.036 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 107762528 LHBVTIMGEPEGTD-FQEVSTJZSA-N 477.461 6.333 0 40 JKAB CCSC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118929443 YHZGZGRZDIHNML-UUSHAESRSA-N 460.724 7.193 0 40 JKAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccccc3)[C@@]21C 123351432 UUJIBKBLRCGCFZ-TYGRWOFBSA-N 496.688 6.343 0 40 JKAB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)ccc1Cl 214158225 KOZAVWPMATVFIU-RGVLZGJSSA-N 488.348 6.277 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccccc1)C(=O)COc1ccccc1 222773705 ZYMHHCOXMCGLOP-SFHVURJKSA-N 471.384 5.106 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2ccc(C(C)C)cc2)cc1 222834764 QJNDGGMPAKQWII-UHFFFAOYSA-N 486.637 5.783 0 40 JKAB O=C(NCc1ccco1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223136411 UDYGVFVJAQUAQD-MHZLTWQESA-N 486.999 5.432 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 223226262 LUFWXWSXZZEXCX-SANMLTNESA-N 460.643 5.172 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1C(C)C 223312308 ZGGHVEYDRBPPRH-LJQANCHMSA-N 466.603 5.419 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 223407353 NNHBHXLQKMWYCJ-DQEYMECFSA-N 469.566 5.301 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223410428 QQIJIXNMIUBTDK-QHCPKHFHSA-N 494.657 5.392 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223839603 QURIFQQWHCKIRN-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223874240 YXPCDKATHQVVTH-HNNXBMFYSA-N 487.880 6.073 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccn(C)c3)cc2Cl)C1 224146988 VHSLFQCOSFMJMK-MSFWWKAZSA-N 480.081 5.733 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224207936 CIYXZLFCUVWCRT-OAHLLOKOSA-N 471.812 5.215 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)cc1 224215792 AHAGPOQQESCJLV-UIOOFZCWSA-N 455.583 6.226 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224268494 AVKMWUBPZQAQPJ-SFHVURJKSA-N 465.421 5.179 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 224281285 YBWQSPGVHQKWIR-QGZVFWFLSA-N 451.007 5.151 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)OC)o2)cc1 224355494 RGZYOWLABUUPQV-CLJLJLNGSA-N 483.593 5.868 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1Cl 224383543 WIIDVGWWAOWQBY-RRPNLBNLSA-N 488.056 7.604 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1C 224494864 QILMLRBFROALNO-SANMLTNESA-N 497.466 6.011 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1COc1ccc(C)c(C)c1 224627345 BTPJJFBSDSZIQS-UHFFFAOYSA-N 489.593 6.535 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1COc1cccc2ccccc12 224636318 UVPBHOGUHCTAEH-UHFFFAOYSA-N 454.526 6.028 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3cccc4ccccc34)S(C)(=O)=O)cc2)c1 224685937 ITWSNQQMKDGOOL-UHFFFAOYSA-N 474.582 5.205 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccc(OC)c(C)c1 224743189 YYLUBTUGHODYJD-DEOSSOPVSA-N 480.630 5.611 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 224865812 ABLNBJDPWWHWNS-XMMPIXPASA-N 499.438 5.537 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1)c1cccc(Cl)c1 224914642 OJDFHCLWYZXBBG-UHFFFAOYSA-N 484.021 5.159 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)ccc1Br 224924893 VSTSAIJGHXBLRK-GOTSBHOMSA-N 493.430 5.772 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225089018 PMUPPSZEQWANKJ-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225158448 CLJRTHSUWWAFAB-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccc(C)cc4)s3)ccc2Cl)cc1 225183034 WZURVRVSRPDJRS-UHFFFAOYSA-N 499.017 5.528 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225288601 YOAQDIYJPYHKMF-SANMLTNESA-N 497.466 6.092 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 225299520 XVYMJYUASSNLFP-XMMPIXPASA-N 491.459 5.937 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C 225326047 OHFIAPDZRLZZNP-SANMLTNESA-N 482.690 5.493 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 225333983 VXNRAHZARKALML-FQEVSTJZSA-N 451.394 5.014 0 40 JKAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225343767 RMOQLKKICNCEJH-GDLZYMKVSA-N 468.641 5.657 0 40 JKAB Oc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1 225377253 AQEXTSDWRRTJRB-NSOVKSMOSA-N 496.636 6.076 0 40 JKAB O=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2cccc(Cl)c2)n1Cc1ccccc1 225542979 KMTOCKJLPRPYSY-UHFFFAOYSA-N 457.986 6.386 0 40 JKAB Cc1ccc(C2(C(=O)Nc3ccc(OCCN4C[C@@H](C)C[C@H](C)C4)cc3)CCOCC2)cc1 225569156 RCHOAKCNBQFKIK-GOTSBHOMSA-N 450.623 5.039 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 225631061 ICNHZBMTELONDH-OXQOHEQNSA-N 451.394 5.094 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2ccccc2Cl)cc1 225642211 OIYNEWQXXWHQBP-JCMHNJIXSA-N 471.047 5.530 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)cc1 225711522 ARWIRXTVLMSUEI-LJQANCHMSA-N 491.495 5.180 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 225720187 FUXCOJKHGNZRLR-NIYFSFCBSA-N 499.482 6.801 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(C)c(C)c2)Cc2ccccc2Cl)cc1 226031100 ZTKDARXVTSKVBK-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB Cc1ccc(C(=O)[C@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@]32C(=O)c2ccccc2)cc1 230021130 HFOMDZFZZQCRJR-OUIFVKKZSA-N 475.338 5.532 0 40 JKAB Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)c3ccnc(Oc4ccccc4F)c3)n2)c1 257223694 DYNSASFWJLXLQC-VWLOTQADSA-N 468.532 5.680 0 40 JKAB Cc1c(C)n(C)c2ccc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)cc12 257276980 NVYNCCPBMQYMID-QFIPXVFZSA-N 491.557 6.896 0 40 JKAB Cc1ccc(C(=O)NS(=O)(=O)c2ccccc2Br)c(OCc2ccc(Cl)cc2)c1 257342871 ZQLFVOFTWPLHIG-UHFFFAOYSA-N 494.794 5.109 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@@H](O)[C@H]32)C1 257349800 RGHBPBUUPRYQJV-UOTNDGACSA-N 460.743 7.256 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2Cl)c1C 408549547 ZULTUUDKMDDNQR-UHFFFAOYSA-N 467.349 5.802 0 40 JKAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)ccc1OC 408586636 PJZDOSKERGGMFS-UHFFFAOYSA-N 458.561 5.216 0 40 JKAB Cc1cc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1NC(=O)c1ccccc1 408602352 DCVIRHWFRDXHJH-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 408623563 XZKMRLXJMXDOBV-MHZLTWQESA-N 470.550 6.098 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccc(OC)cc2)cc1 408643299 ABVPDCDBKPMXKR-UHFFFAOYSA-N 490.556 5.341 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nc2-c2ccccc2)cc1 408697912 MQTHWDMUVFNXES-UHFFFAOYSA-N 475.390 6.381 0 40 JKAB CCOC(=O)C(=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1)C(=O)OCC 408726989 XJNDTNBIOBTQJJ-UHFFFAOYSA-N 453.318 5.091 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S1 408810964 JVEIQZSSUFGWIQ-UHFFFAOYSA-N 470.401 6.644 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O)Nc1ccc(F)cc1 408872605 HDGIGMFIXSZQID-WQRHYEAKSA-N 488.949 5.898 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1ccccc1 408932526 CYYXIKGQQJEYNV-UCQKPKSFSA-N 492.528 5.088 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1sc2cc(Cl)cc(Cl)c2c1Cl 408969299 LENCJKBJWSCITG-UHFFFAOYSA-N 459.103 7.786 0 40 JKAB CCOc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409024164 ALJOGACFBILATD-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)Cc2ccccc2Cl)cc1 409063215 ITFBLGMSIJSBDH-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409069820 AMTXIIZGCOKBDO-RQZCQDPDSA-N 472.777 6.291 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C1=O 409098682 OSOAWRZDLSLVIJ-OQLLNIDSSA-N 453.994 5.541 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1ccc(C)cc1 409115259 LGEIQMFLYFESIG-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3c(CC)cccc23)C1=O 409126404 FRWYHEUBYZPJHY-MTJSOVHGSA-N 456.970 6.491 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccccc1F 409142057 KYKFYGAJTROWGQ-GOSISDBHSA-N 482.371 5.192 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)cn(CC(=O)N(CC)CC)c12 409149151 YDGJWKVJDQAMCY-HMAPJEAMSA-N 496.032 5.966 0 40 JKAB CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c2ccccc21 409154171 JWRYAOTYPCZBOM-RGVLZGJSSA-N 453.951 5.551 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC(C)C 409193427 KERDEXFCTKGXIL-LICLKQGHSA-N 482.783 6.139 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c2ccccc2n1C 409222414 CRHRJBULXUUDRO-JAIQZWGSSA-N 469.360 5.168 0 40 JKAB CCCN(Cc1ccccc1)C(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 409331303 AEPGXUOYFYJASD-UHFFFAOYSA-N 484.650 7.531 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCc2ccc(F)cc2)n1C 409360968 PNNVARFQKSQRGZ-SFHVURJKSA-N 467.397 5.680 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367070 CVZYSCCRPYKUMM-UHFFFAOYSA-N 478.658 5.675 0 40 JKAB Cc1cnc(Nc2cccc(C3CCN(C(=O)C4(NC(=O)NC(C)(C)C)CCCCC4)CC3)n2)s1 585263379 GKGZJIZRWOQHID-UHFFFAOYSA-N 498.697 5.097 0 40 JKAB CC(C)c1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Br)cc3)ncc2C(=O)O)cc1 585266102 JCMFQPRHFKJYDI-DEOSSOPVSA-N 494.433 6.187 0 40 JKAB COc1ccc2sc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)nc2c1 643551647 CRIIUTXPKDUPIJ-UHFFFAOYSA-N 458.461 6.431 0 40 JKAB CCn1nc(C2CC2)cc1C(=O)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643567174 TXTKNMHYEJZPIW-IZZNHLLZSA-N 483.660 5.272 0 40 JKAB CC(C)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CC2)c2ccccc2C1 643572209 BIRHVJJNYKZWBD-UHFFFAOYSA-N 482.068 5.364 0 40 JKAB CCOc1cccc2c1OCCCCCN(C(=O)CC[C@@H]1CCCO1)CCN(Cc1ccccc1)C2 643574196 IOJFPQUZGWOUKT-MHZLTWQESA-N 494.676 5.438 0 40 JKAB Cc1ccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(CC(C)C)CCOCCO3)cc1 643579974 HSFPCXZSGZNZBY-UHFFFAOYSA-N 486.656 5.383 0 40 JKAB Cc1ccc(S(=O)(=O)C2=NNc3c(-c4cccc(Cl)c4)c(C)nn3[C@@H]2c2ccccc2)cc1 1548338201 FFPSHJHMHCOEDQ-HSZRJFAPSA-N 476.989 5.623 0 40 JKAB COc1cccc(/N=c2\oc3c(OC)cccc3cc2-c2n[nH]c(=Nc3cccc(C)c3)s2)c1 2298268478 XVCXSMBBYOTXCI-PNHLSOANSA-N 470.554 5.675 0 40 JKAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(C3CCC(F)(F)CC3)C[C@H]2C[C@@H]1Oc1cnccn1 2332242812 SBIVKHFOUSMZBF-PLWWPAAYSA-N 467.564 5.043 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 827027 SFKQGENQUDEMHV-UHFFFAOYSA-N 457.264 6.036 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc(C(=O)Nc2ccccc2)c1C 838450 XEPICNATDXFZDM-UHFFFAOYSA-N 463.342 5.655 0 40 JKAB Cc1cc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)ccc1NC(=O)c1ccccc1Cl 899245 YPMPHKYBTLCMES-UHFFFAOYSA-N 479.367 6.301 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N(C)C)cc1 1145929 XASQJTCTRVUNFX-MOSHPQCFSA-N 459.329 5.121 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1 1223942 RKYPRWGSHRSWSQ-KRWDZBQOSA-N 463.994 5.719 0 40 JKAB Cc1nc(N2CCN(C(=O)NCc3ccccc3)CC2)c2c3c(sc2n1)C[C@@H](C(C)(C)C)CC3 1357317 MKPPSEVEZIJNKR-FQEVSTJZSA-N 477.678 5.183 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(C)c(C)c2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)s1 1365008 ZQBYJBFYDPWUNZ-XMMPIXPASA-N 473.598 5.674 0 40 JKAB OC(CN(Cc1ccccc1)Cc1ccccc1)CN(Cc1ccccc1)Cc1ccccc1 1661293 OQIJJKRSYUZNMJ-UHFFFAOYSA-N 450.626 5.752 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccccc2)N2CCC(Cc3ccccc3)CC2)c1C 1796980 JBVPXFKEWCMITN-NDEPHWFRSA-N 484.665 7.254 0 40 JKAB COc1ccc(NC(=O)COc2c(-c3ccc(Cl)cc3)oc3ccc(C)cc3c2=O)c(OC)c1 1951438 FUMATWLQZWBFKF-UHFFFAOYSA-N 479.916 5.457 0 40 JKAB CCOc1cc([C@H]2NN=C(c3ccccc3)S2)ccc1OCc1ccc(Cl)c(Cl)c1 2052489 BFJWMDOJSNARPQ-QHCPKHFHSA-N 459.398 6.668 0 40 JKAB CC(C)(C)NC(=O)CN1c2ccccc2C(C)(C)[C@]12C=Cc1cc(Br)ccc1O2 2306025 IRBUXCWAMOZHDW-XMMPIXPASA-N 455.396 5.264 0 40 JKAB O=C(C[C@@H](O[C@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccc(Cl)s1 2361708 OWORDCYKTSWVMB-SVRRBLITSA-N 455.401 5.418 0 40 JKAB O=C(COc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@H](c1ccc(Cl)cc1)N2 2406021 AICXDFSPDMPRRK-FGZHOGPDSA-N 477.927 5.234 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1 2440821 JNJFMAFMCLCSGX-UHFFFAOYSA-N 463.006 6.442 0 40 JKAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)NC(c1ccccc1)c1ccccc1 2642584 LDLXXEALYXEEBV-UHFFFAOYSA-N 479.403 5.232 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2c1Cc1cc(Cl)ccc1O2)Nc1ccc(F)cc1 2688012 AKIHXWLNBZNKRB-UHFFFAOYSA-N 477.948 6.363 0 40 JKAB O=C(N[C@@H](Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 2688232 GFSQUAVGSKWDLI-CQSZACIVSA-N 456.982 5.641 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)N4CCCc5ccccc54)n2)Cc2ccccc2O3)cc1 2699168 QMZRBAISMZSZCR-UHFFFAOYSA-N 495.604 5.920 0 40 JKAB COc1ccc(CNc2nc3c(-c4cccc(Br)c4)nnn3c3ccccc23)cc1 2713095 IQFZRWIUQKJZLQ-UHFFFAOYSA-N 460.335 5.328 0 40 JKAB O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1Cc1ccc(Cl)cc1)Nc1ccc(F)cc1 2729952 CSZIQXVJROTJPP-QFIPXVFZSA-N 481.980 5.006 0 40 JKAB Cc1ccc(C)c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)c1 3012261 DCFAMZFZOIMNQK-OXQOHEQNSA-N 458.440 5.141 0 40 JKAB CCOP(=O)(OCC)[C@@H](NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)c1ccccc1 3236400 LKQLDUFOJNXRCP-HSZRJFAPSA-N 483.530 6.090 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccccc1F 3277570 UBPWOANWGSXNNN-UHFFFAOYSA-N 490.604 6.050 0 40 JKAB COc1cc(C(=O)COC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC 3323109 AHZRBURELQZUIK-UHFFFAOYSA-N 489.446 5.515 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1OCc1ccc(Cl)cc1)c1ccccc1 3326857 QXIOHFMUQGYEBM-HXUWFJFHSA-N 484.983 6.662 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3)c12 3343710 OGNQAWYVINSMQO-UHFFFAOYSA-N 498.489 5.470 0 40 JKAB Cc1ccc(-c2csc(NC(=O)COC(=O)c3ccccc3Nc3ccccc3)n2)cc1C 3347362 AJZKWFKRAJENIH-UHFFFAOYSA-N 457.555 5.966 0 40 JKAB Cc1cc2oc(C(=O)Nc3c(C(=O)c4ccc(Cl)cc4)oc4ccccc34)c(C)c2cc1C 3655634 RWFILTQLELNVOQ-UHFFFAOYSA-N 457.913 7.241 0 40 JKAB C[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2[C@@H]1C 3947454 WCGUUGGRBIKTOS-HINRGIHVSA-N 456.711 7.090 0 40 JKAB in-man C[C@@H](Sc1nnc(COc2cccc3ccccc23)n1-c1ccccc1)C(=O)Nc1ccccc1 6177447 IBDKYNRLWZBTKG-HXUWFJFHSA-N 480.593 6.119 0 40 JKAB COC(=O)c1ccc(-c2c(Cl)nc(NC34CC5CC(CC(C5)C3)C4)c(=O)n2-c2ccccc2)cc1 8453526 BQURKEXDXTZLFM-UHFFFAOYSA-N 490.003 5.720 0 40 JKAB Cc1ccc(OCCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)c(C)c1 8606469 OXFLQWCWNCQSPD-NRFANRHFSA-N 474.004 6.296 0 40 JKAB CCCCSc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 8690142 SQYFAGDKCGDXEQ-QHCPKHFHSA-N 491.704 5.826 0 40 JKAB aggregator Cc1nc2ccc(N3CCOCC3)cc2c(O)c1CN(Cc1ccccc1)Cc1ccccc1 8717443 KPRLLAUMVDSZKR-UHFFFAOYSA-N 453.586 5.288 0 40 JKAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCC(CCc2ccccc2)CC1 8724086 AHGXEZSCYLMHIQ-UHFFFAOYSA-N 490.669 5.112 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)c1 8725934 LKGMHMODLLSSCN-UHFFFAOYSA-N 468.482 5.114 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@@H](C(C)(C)C)C4)c(C)c1 8765745 LAZSBFWKBREQBZ-HXUWFJFHSA-N 475.654 7.463 0 40 JKAB CCCS(=O)(=O)c1c(Nc2c(C)cccc2CC)sc(C(=O)c2ccc(F)cc2)c1N 8768549 YNIGSNQYFNQWBW-UHFFFAOYSA-N 460.596 5.499 0 40 JKAB O=C(Oc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1)c1ccccc1 8837772 YPUMUFUQGLONMK-XTEPFMGCSA-N 480.951 6.802 0 40 JKAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5oc6c(c5c4)C[C@@H](C)CC6)ccc1c23 8870436 RLYDBWSRTSSGQY-HNNXBMFYSA-N 460.555 5.492 0 40 JKAB COc1ccc(N2C(=O)[C@H](CSc3ccc(Br)cc3)[C@@H]2c2ccccc2)cc1 8888270 HYYCRDQVBZMYOM-YADHBBJMSA-N 454.389 5.954 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(NC(=O)Cc2ccccc2)cc1 8900931 DLRYCKYQQQYNOU-ACCUITESSA-N 491.374 7.087 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2)CC1 8901628 INFCJCIYIGLJRH-UHFFFAOYSA-N 486.399 5.810 0 40 JKAB CCOc1cc(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccccc1 8918629 JLQZVGCINVAEPY-JRTDPZRASA-N 482.624 6.000 0 40 JKAB biogenic COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@H](c2ccccc2)c2cccs2)cc1 8938740 ODTAULLEZRIGQM-RUZDIDTESA-N 492.622 5.101 0 40 JKAB Cc1ccc(NC(=O)CSc2ncnc3c2sc2nc(C(C)C)c4c(c23)CCCC4)cc1 9085983 VSDQOMRIPBKSIY-UHFFFAOYSA-N 462.644 6.281 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccc(Cl)cc1Cl 9113736 SBFBQDVUWWTSDB-UHFFFAOYSA-N 460.317 6.068 0 40 JKAB COc1ccc(-c2cncnc2-c2ccc(OCc3c(Cl)cccc3Cl)cc2O)cc1 9129616 RJBYVSZDACPCKE-UHFFFAOYSA-N 453.325 6.411 0 40 JKAB biogenic Cc1cc(C)c(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)c(C)c1 9238064 YCWVJUWLEGMBEQ-PKTZIBPZSA-N 490.032 5.922 0 40 JKAB CSc1ccc([C@@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1 9243768 GVNQYFGTTJHUNB-XMMPIXPASA-N 476.989 5.606 0 40 JKAB Cc1cccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)c1 9272397 YXXRPHMVGLFUFU-FQEVSTJZSA-N 474.695 7.199 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1cccc(C)c1 9291783 YCZCGGTZSJNNSE-LOSJGSFVSA-N 452.583 6.177 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)cc(Br)c2O[C@@H]3c2ccncc2)cc1 9462458 NBBMDZCTBXEDIO-RBBKRZOGSA-N 499.206 6.157 0 40 JKAB Cc1cccc(-n2c(C)nnc2SCC(=O)NCCC(c2ccccc2)c2ccccc2)c1 9572904 XTYYRZNMKATQSH-UHFFFAOYSA-N 456.615 5.315 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3c(c2=O)SCC3)c1 9602746 DIBIBJBLUCTRMQ-UHFFFAOYSA-N 465.644 5.154 0 40 JKAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(F)cc1F 9622689 LSXCWGLXPOVISZ-CQSZACIVSA-N 485.943 5.745 0 40 JKAB CCCOc1ccc(C=C(C(=O)Nc2ccccc2OC)C(=O)Nc2ccccc2OC)cc1 9632428 CLITXLFCOUNWIC-UHFFFAOYSA-N 460.530 5.153 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2ccccc2)cc1 9763814 KZMIYFCFZXFJAZ-UHFFFAOYSA-N 456.615 6.153 0 40 JKAB Cc1ccc(CNc2nc(NCc3ccc(C)cc3)n(C(=O)[C@@H](C)Oc3ccccc3)n2)cc1 9907545 QCCBJOIPDUCQGT-OAQYLSRUSA-N 455.562 5.227 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)c(C)c2)cc1 9972047 DQJPUULPXHHAGN-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 10003611 ASOSFXGQZDUBFV-HNNXBMFYSA-N 487.581 6.172 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(OCC(C)C)cc4)cc3)nc2c1 10119793 OWYJSMKQFHPYFW-UHFFFAOYSA-N 493.401 7.107 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2N1S(=O)(=O)c1ccccc1 10325495 NNUZSSISUOYQEB-CQSZACIVSA-N 461.370 5.386 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 11614317 HFNSNEAGKLUZMG-NRFANRHFSA-N 458.470 5.300 0 40 JKAB COC(=O)c1ccc2occ(-c3oc4ccc(C(=O)OC)cc4c3OCc3ccc(C)cc3)c2c1 11865057 KGNPALXPPIZPGY-UHFFFAOYSA-N 470.477 6.307 0 40 JKAB biogenic O=C(NCC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 12429161 NBTQTVLKZPZYEO-VQCZOHARSA-N 476.518 5.629 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2ccco2)cc1OC 12478898 HPQYCNSXHYXOFM-AREMUKBSSA-N 494.563 5.269 0 40 JKAB COc1ccc(-c2ccc(C3=NNC(c4ccc(F)cc4)=Nc4ccc(OC)cc43)cc2)cc1 12497708 YFWRACVISKCFTN-UHFFFAOYSA-N 451.501 5.944 0 40 JKAB Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cc(C)ccc4nc3s2)c1 12635442 ISBRPAHMWWUFRU-UHFFFAOYSA-N 457.599 5.772 0 40 JKAB CN(Cc1ccc2ccccc2c1)C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12790604 DRVOOWMGCIOIDX-UHFFFAOYSA-N 491.440 5.206 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)ccc1C 12856381 LMBNPSITBDBUTB-IBGZPJMESA-N 493.654 5.653 0 40 JKAB Fc1ccccc1-c1nnc(SCc2nnc(-c3ccc(Br)s3)o2)n1C1CC1 12907480 ODFWQPFDZVZGMW-UHFFFAOYSA-N 478.372 5.585 0 40 JKAB C[C@H](Cc1cccs1)N(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)Cc1ccc(Cl)cc1 12950937 DWRXHSGGVPESMY-GOSISDBHSA-N 470.038 5.175 0 40 JKAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCC[C@H](c3nc4ccccc4s3)C1)C2=O 13062138 BLDJLVGQWZBAAV-IXQXIYAPSA-N 468.667 5.350 0 40 JKAB CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1C 13141745 JQNHOTWQZOLJJE-UHFFFAOYSA-N 470.909 5.049 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 13302077 FVGODPJEYOSJFA-HRBYOKDJSA-N 476.407 7.822 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1 13496658 LAGJUXKYGKJZDJ-GDLZYMKVSA-N 483.587 5.991 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cccs2)c1 13497268 AKQYRBODVNYUMY-HSZRJFAPSA-N 468.644 5.651 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 13500663 VLSOHOIGWZKLOO-XMMPIXPASA-N 480.657 5.200 0 40 JKAB Cc1ccc(CN(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1 13502132 LNSNWVUWSJTDAY-SANMLTNESA-N 459.565 5.362 0 40 JKAB COc1cc2c(c3oc(=O)c(CC(=O)Nc4nc5ccccc5s4)c(C)c13)CCC(C)(C)O2 13733501 ITTZLHGERWYILK-UHFFFAOYSA-N 464.543 5.005 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2CC)cc1 13871601 CBASKSZWBDSUOO-OAHLLOKOSA-N 475.014 5.393 0 40 JKAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 14270569 XLGQXGRFBKAVKM-UHFFFAOYSA-N 455.370 5.592 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccc(OCc2ccccc2)c1 14274208 BCUYTNZWZWKBJV-UHFFFAOYSA-N 480.549 5.596 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 14275858 MJLLUMNYYQIKQX-UHFFFAOYSA-N 474.348 5.302 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c1 14291014 JHLXMWMJZQMAPU-UHFFFAOYSA-N 496.007 5.345 0 40 JKAB O=C(COCc1nc2ccccc2s1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 14503744 FZYPTQBZVOLTQK-UHFFFAOYSA-N 468.582 5.041 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C(C)C)cc2)cc1 16293380 ZPYSAYBPQYSCQC-UHFFFAOYSA-N 452.576 5.245 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc([C@@H](C)CC)ccc4o3)c2)cc1 16678256 DBDDVTLXOPTAOG-SFHVURJKSA-N 487.625 6.924 0 40 JKAB CCOc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl 16688655 PWQICZNNSWPNRC-QFIPXVFZSA-N 490.825 5.903 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@]23CC[C@](C)(c4nc5ccccc5nc42)C3(C)C)sc2c1CCCC2 16739528 FCICFHPJLBJUAP-IZLXSDGUSA-N 489.641 5.715 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(C)cc3)nc3c(sc4ncccc43)c2=O)cc1 16844442 HEDTXWATYMWNGH-UHFFFAOYSA-N 486.622 5.402 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2OCc2ccc(Cl)cc2)n2ncnc2N1 17086314 JOOOFDTZLZFGLK-VWLOTQADSA-N 485.975 5.747 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)N1c2ccccc2SC[C@H]1c1ccccc1 19298467 XBNYBHVONIXMRE-QFIPXVFZSA-N 485.638 5.647 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1 20048745 UMUSMAPXCLUVPL-VWLOTQADSA-N 454.035 7.158 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)cc3)nc2c1 20353347 OPDMJKFCNZIVMR-INIZCTEOSA-N 478.017 6.717 0 40 JKAB COc1ccc(CCN2COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)cc1OC 20609973 CAKWEUJQAFHJHB-UHFFFAOYSA-N 471.553 5.104 0 40 JKAB biogenic Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)s2)c1 20787870 HCTUVGAEIOEVDU-UHFFFAOYSA-N 458.918 5.993 0 40 JKAB Cc1ccc2nc(N3CN(C[C@@H]4CCCO4)CN(c4nc5ccc(C)cc5s4)C3)sc2c1 21123013 MDZVORZOZSJGSG-SFHVURJKSA-N 465.648 5.203 0 40 JKAB COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 21306187 MMUMUGIIPKIBHX-AWEZNQCLSA-N 495.384 5.209 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)Cc2ccccc2)cc1 22539201 SOANHIDCQRCIKI-HSZRJFAPSA-N 494.657 5.079 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(NC(=O)c4cccs4)c3)o2)cc1Cl 22571600 IUKQMRFCDPCXPJ-ZRDIBKRKSA-N 462.958 6.874 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)nc3ccccc32)c1 23547354 SFJQEYSACABVCY-NRFANRHFSA-N 493.654 5.087 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)Nc1ccc(Cl)cc1 26779996 PWELGHSTBRCSTP-UHFFFAOYSA-N 450.347 5.747 0 40 JKAB Cc1ccc(-c2cn3c(CN4CCOCC4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1 27027925 DUDFXLKQAWFPDG-UHFFFAOYSA-N 460.021 6.205 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3ccccc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209259 ZOTCYYHATZPMQL-UHFFFAOYSA-N 464.612 6.067 0 40 JKAB Cc1nc(-c2cccs2)c(CC(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)s1 32996019 SOSUIPYJFYSLSR-FQEVSTJZSA-N 457.624 6.152 0 40 JKAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 33716263 MWUGQGMFZUFFOH-UHFFFAOYSA-N 495.830 5.332 0 40 JKAB COc1c(Br)cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCc1ccccc1 34767739 AMUHBAGUCSCPOG-UHFFFAOYSA-N 481.173 6.596 0 40 JKAB C[C@H](c1ccccc1F)N(Cn1nc(-c2cccnc2)n(Cc2ccccc2)c1=S)C1CC1 40158181 PUTUVSVTJHHQCJ-LJQANCHMSA-N 459.594 5.847 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccc(OC(F)F)cc2)cc1 44088129 GNYFNBRSCHQWNX-UHFFFAOYSA-N 495.551 6.189 0 40 JKAB O=C(N[C@H](Cc1cc(F)cc(Br)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 44321160 HCLSCVIPHXOZMN-JOCHJYFZSA-N 484.321 5.123 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 57313549 DKPMQUMLCFSVTF-NTCAYCPXSA-N 497.601 6.455 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 57640657 GIRALDRALDVPBT-AREMUKBSSA-N 486.664 5.684 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@H](CC)c3nnnn3C3CCCCC3)cc2c1 57640673 YPYADHHCLUWNAV-MUUNZHRXSA-N 498.675 6.044 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642324 STVDIPDOSWLJIK-VWLOTQADSA-N 486.664 5.738 0 40 JKAB CCOC(=O)c1cnn(-c2ccc(NC(=O)c3c(F)cccc3Cl)cc2)c1C(F)(F)F 58745381 BMEWCSINGMPKIK-UHFFFAOYSA-N 455.795 5.113 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1CSc1nc2ccc(NS(=O)(=O)c3ccccc3)cc2s1 59417589 WKGPMEDSYVEVDS-UHFFFAOYSA-N 496.723 7.304 0 40 JKAB CCCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)c1=O 64998982 CESYJMMBEMZTPZ-UHFFFAOYSA-N 496.567 5.031 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)NCc1ccc(F)cc1Cl 67207991 HZOGPICDLFXNOA-UHFFFAOYSA-N 494.832 5.213 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)c1 67216721 HGTAPMFOBXQZNN-UHFFFAOYSA-N 469.975 5.034 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(OC)c(Cl)c4)nccn3n2)cc1 67290361 BZYQEEZIXBGNJK-UHFFFAOYSA-N 468.966 5.188 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(C(F)(F)F)cc1 67292481 CSDHWCLSDSFTDF-BNTMWCHCSA-N 495.295 5.355 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)/C=C/c1cc2ccccc2o1 67339307 MDEGEXJNFHBCEJ-VAWYXSNFSA-N 451.931 6.643 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4cccc(Br)c4)no3)c(C)c2c1 71761910 WFHQIYQYVPQXDK-UHFFFAOYSA-N 490.379 5.251 0 40 JKAB Cc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1cc(Cl)ccc1Cl 72228893 MOGFDDXNJRFMCH-UHFFFAOYSA-N 466.988 5.970 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccc(C)cc3)nn2[C@H]1c1ccccc1 80325139 RFDZRLBGDDFXPT-VWLOTQADSA-N 497.624 5.815 0 40 JKAB COc1cc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)ccc1OCc1ccc(Cl)cc1 85412222 AGXGTHZSBXDUAD-NRFANRHFSA-N 457.983 5.884 0 40 JKAB COC(=O)c1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)ccc1Cl 100187238 AEFJZCWEAUHHPH-UXUXNBJMSA-N 495.962 5.550 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]12 101201305 HKRQPUCSUHNIGE-SNJRAOIRSA-N 489.615 6.409 0 40 JKAB COc1ccc(-c2cs/c(=N\c3ccccc3OC)n2CCc2c[nH]c3cc(F)ccc23)cc1 101379432 YQOSOHYFBQDOTF-IKPAITLHSA-N 473.573 6.329 0 40 JKAB C[C@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)c1ccccc1 102046006 INULRELTMTYKCU-NXLVEIQXSA-N 494.636 5.749 0 40 JKAB C[C@@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)[C@@H]1C[C@H]2CC[C@H]1C2 103088021 JAPSCGSOTQKMDC-VOAKCMCISA-N 468.932 5.685 0 40 JKAB Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3C[C@@H]2c2ccccc2)c1 103496410 JCNPESVRUGUEAH-MPRXIOMQSA-N 450.538 5.177 0 40 JKAB COc1ccc(OC)c2c1[C@@H](c1cccc(NC(=O)[C@@]3(C)CC3(Cl)Cl)c1)O[C@H]1CCCC[C@H]21 103522529 WGDMZWOWVWTFKZ-WBEAWWQJSA-N 490.427 6.372 0 40 JKAB O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1ccc(Br)cc1 106725099 ANLBZXMXPFNHCY-AUWJEWJLSA-N 459.148 5.698 0 40 JKAB COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc2c1OCO2 118913507 OENMPHULXSOBTB-WXMQPFQPSA-N 454.607 5.182 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccccc3Sc3ccccc3)c3ccccc3n2)cc1 222630538 NAOYTMRDDQMJBN-UHFFFAOYSA-N 462.574 7.314 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1Cl 223088318 CKWAJJBNLXSYIH-GOTSBHOMSA-N 455.002 5.970 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(OC)cc1 223127602 GWNIJNJEYXQBGR-AREMUKBSSA-N 479.020 5.405 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 223326998 JTUIYNRHMHNPOS-GOSISDBHSA-N 481.489 5.869 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1C(C)C 223331214 DSNDHZUZUYDOSC-GOSISDBHSA-N 493.069 5.059 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 223421076 IEOUXGGXCLMERX-LJAQVGFWSA-N 478.573 6.613 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(F)cc2)cc1 223424827 PZBKEXFMTGNJCO-NRFANRHFSA-N 498.620 5.222 0 40 JKAB CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223501402 NKYKJDXBWBWTMC-HHHXNRCGSA-N 497.010 5.335 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1Cl 223527662 CMRVTWRUMSPXEL-PKTZIBPZSA-N 463.969 5.233 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccccn1 223528468 HBKLCDFNPMDWKP-GOTSBHOMSA-N 480.424 5.747 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 223649637 AQHQPFKSXDGWQY-FNZWTVRRSA-N 481.011 5.576 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 223795159 XWXXDMZCOQHGRC-HXUWFJFHSA-N 485.839 5.749 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1 223828900 FZXMHXXZOIAYOM-LOSJGSFVSA-N 456.571 5.154 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)oc3ccccc34)ccc2C)c1 223942593 YBGCAHKISZLKDS-UHFFFAOYSA-N 470.550 6.256 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(Nc4ccc5ccccc5c4)nc3)CCCC2)cc1 223985063 YEZJTKKBRQQIOF-UHFFFAOYSA-N 470.617 6.916 0 40 JKAB Cc1nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)ccc1Br 224001121 DXEVDZGPJXWNKP-UHFFFAOYSA-N 452.849 5.994 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 224208774 LMWABLJZURVDIK-INIZCTEOSA-N 453.435 5.275 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1C 224279945 JXSGFORWJQENRE-RPBOFIJWSA-N 492.069 7.273 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 224290297 VPLBLZDZIAVWFO-VWLOTQADSA-N 463.021 5.437 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 224632139 HYAQRLJSISRGKZ-HSZRJFAPSA-N 461.071 5.461 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C)cc2C)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224800168 FYWARUYYPACVQQ-UHFFFAOYSA-N 470.566 5.060 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224839667 VYNCGEGGTZXINK-GDLZYMKVSA-N 486.656 5.662 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224891597 QVZSHAMWUHJMFR-HHHXNRCGSA-N 477.048 5.746 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 224913742 IVQPYKSSXIGIIE-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 224981780 TWYPFPUINDFQIQ-RUZDIDTESA-N 482.983 5.023 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 225006077 ZTSVMBWNKIYYCU-RUZDIDTESA-N 452.664 5.734 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225050875 VUSKAZOJMONBAB-VSGBNLITSA-N 496.684 5.413 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)Cc1c(Cl)cccc1Cl 225098499 RZHVDOVSOIJMQZ-XMMPIXPASA-N 475.460 6.101 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 225099940 FKFIZHOGCQNKNF-AREMUKBSSA-N 466.691 5.793 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)cc1Cl 225136337 UCCHBRRGHXXGGA-PKTZIBPZSA-N 482.053 5.889 0 40 JKAB O=C(O)C[C@@H](NC(=S)Nc1nccc(-c2cccs2)n1)c1ccc(Cl)cc1Cl 225221241 JSAGMBGUTOYYBE-CQSZACIVSA-N 453.376 5.014 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl 225227254 LLMCJDFUGNHSMI-KRWDZBQOSA-N 479.846 5.369 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225311566 MFHWHNASEISHCN-KGLIPLIRSA-N 490.258 6.175 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 225315620 YVXTZXZBYJANTD-NDEPHWFRSA-N 488.697 6.034 0 40 JKAB Cc1ccccc1-c1noc(CSc2nc3ccccc3c(=O)n2Cc2ccccc2Cl)n1 225538762 KOIITDUWKGKESB-UHFFFAOYSA-N 474.973 5.749 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C(C)(C)C)c1 225546435 JLAHKXJWGXIKTB-DQEYMECFSA-N 475.662 5.202 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 225588173 FFYZBXLNOKZAGJ-JTSKRJEESA-N 481.489 5.949 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)cc(C)c1 225657606 WEORQKRFWKLFRW-GDLZYMKVSA-N 486.656 5.411 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225666882 ARLIYSQJHQPOCH-QVKFZJNVSA-N 453.385 5.397 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 225674737 BCHYENCTDFRLPT-HXUWFJFHSA-N 451.010 5.615 0 40 JKAB Cc1cccc([C@H](NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c2ccccc2)c1 225700575 CMLGMXQSFCMGNH-GDLZYMKVSA-N 492.688 7.600 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 225740205 ZDFCODJQVKUJQA-WZONZLPQSA-N 463.449 5.875 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981300 XEIGBQWGDNLFGX-HDICACEKSA-N 472.102 5.719 0 40 JKAB Cc1nc(-c2cccc(NC(=O)c3cn4c5c(cc(Br)cc5c3=O)C[C@@H]4C)c2)cs1 226094415 AJBWIRVPHFWBDG-LBPRGKRZSA-N 480.387 5.565 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(O)nc2c1 253500622 YUGXOPUKUJDEAS-ZEQKJWHPSA-N 492.668 5.255 0 40 JKAB CC(C)(C)c1cc(C=c2sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc(C(C)(C)C)c1O 254508399 LWXBSWRJQXGDAO-UHFFFAOYSA-N 468.022 5.320 0 40 JKAB C[C@]12C[C@@H](c3ccccc3)N(Cc3ccc(-c4ccc(C(=O)O)c(O)c4)o3)[C@H]1CCCCC(=O)N2 257213607 CIHPUNQTVBMGAK-ULNCZQIZSA-N 474.557 5.115 0 40 JKAB CC(C)=CCOc1cc2c(cc1CN(C)CCc1ccccc1)OC(C)(C)[C@H]1CC[C@H](C)O[C@H]21 257219236 DGCOIKWQTZURGL-ALYLKEMTSA-N 463.662 6.733 0 40 JKAB O=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]([C@H](Nc2cccc(Cl)c2)c2ccc(Cl)cc2)C1 257222474 DTLGRDVAGPQDQN-UBFVSLLYSA-N 485.411 6.166 0 40 JKAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)C[C@@H]3C[C@@H]21 257239009 HNNKITFMVAEIEP-OAFYVUHTSA-N 492.019 5.364 0 40 JKAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCCn3cccn3)cc2)CC1 257297414 RHDXZYWVQYSETG-NDEPHWFRSA-N 463.622 5.111 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nc(-c2cnc(NCc3ccccc3)s2)n2ccccc12 306142436 WZGOOJGAXZVYSA-UHFFFAOYSA-N 457.534 5.139 0 40 JKAB O=Cc1cc(Br)c(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(Br)c1 408551843 MUUWLJOQNMAYQP-UHFFFAOYSA-N 481.955 5.348 0 40 JKAB COc1cc(C(=O)OCC(=O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 408553314 NUPZNKFTIJLWRJ-UHFFFAOYSA-N 469.331 5.385 0 40 JKAB Oc1nc(CSc2n[nH]c(C34CC5CC(CC(C5)C3)C4)n2)nc2sc3c(c12)CCCC3 408580577 CPDPLIIJZPEATJ-UHFFFAOYSA-N 453.637 5.154 0 40 JKAB O=C(Nc1ccccc1F)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Cl)ccc21 408580860 RQUCFMQBZLGOEE-UHFFFAOYSA-N 485.302 5.048 0 40 JKAB Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC2CCCCC2)cc1 408595269 UQBGIXGSKCDPQV-LJQANCHMSA-N 458.624 5.135 0 40 JKAB O=C(O)/C(=C/c1cn(Cc2ccccc2Cl)c2ccccc12)Sc1nc2ccccc2[nH]1 408633558 KNJLQCCAGHGPHE-QRVIBDJDSA-N 459.958 6.437 0 40 JKAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 408642819 FHDJKHDHNGIANB-UHFFFAOYSA-N 487.726 5.183 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 408672687 OPEKGIVWEBZJKM-UHFFFAOYSA-N 459.716 6.008 0 40 JKAB O=C(NCc1ccccc1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408692039 BXIXCJHXYDDYIU-UHFFFAOYSA-N 457.748 5.825 0 40 JKAB COc1cc(Br)c(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)cc1OC 408809645 IDNZCWYWOZEDEK-UHFFFAOYSA-N 468.780 5.191 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1 408838871 JNMCXVMVZRTBIQ-KGENOOAVSA-N 476.326 5.630 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C1=O 409062171 OYPIQQWBWICTKG-WQRHYEAKSA-N 470.805 7.062 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3cc(C)cc(C)c3)n(-c3ccc(C)cc3)c(=O)c2c1C 409116424 UZPMTXLRQHOFGU-UHFFFAOYSA-N 477.655 5.974 0 40 JKAB CCc1ccccc1NCc1cc(I)c(OCc2ccccc2F)c(OC)c1 409120088 VAQZLPBJHWSCFA-UHFFFAOYSA-N 491.344 6.192 0 40 JKAB Cn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccc(Br)cc1 409157794 QIBSZNRGVQKODT-UHFFFAOYSA-N 486.420 5.099 0 40 JKAB O=C(CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 409184685 ZNNDJXMGRLLCDA-XMMPIXPASA-N 490.770 6.533 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCC(=O)Nc1ccccc1 409267429 VOOSKHSHYZNNED-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 409347288 NVJREPXCVPYAAV-OAQYLSRUSA-N 487.025 5.062 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1O[C@H](C)CC 409356482 GYSPPWBCSQLBMN-UEIZDATPSA-N 482.602 5.554 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCC[C@]3(CCCCCCOc4ccccc4C(=O)NC3)C2)cc1 643563158 WOEIRVRZILTWOY-PMERELPUSA-N 476.661 5.979 0 40 JKAB COc1ccccc1C(=O)N1CCCCCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643584021 HZSMYNCLJRBICA-SQHAQQRYSA-N 478.633 5.564 0 40 JKAB Cc1ccc2ccccc2c1COc1cc(O)c2c(c1)C=CCCCC(=O)CCC[C@@H](C)OC2=O 1082732891 UINLHSBPGMDTHH-OAQYLSRUSA-N 472.581 6.915 0 40 JKAB biogenic O=C1C[C@@H]2CCN(C(=O)Nc3cccs3)C[C@@H]2CCOc2ccc(-c3cccnc3)cc2N1 1534646167 CVWPVIYPEPWZBW-ICSRJNTNSA-N 462.575 5.091 0 40 JKAB C[C]([C@@H](O)/C(O)=C(\C)C(C)C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4CC(O)=C(O)C[C@]4(C)[C@H]3CC[C@@]21C 1560403742 NTXCHUGDHCTTHE-QGQUMKFUSA-N 475.646 5.789 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C2CCCCC2)cc1 658200 NZQSSUZYUCJIES-UHFFFAOYSA-N 492.641 5.536 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 869858 ORPPRBNAVSVCHG-UHFFFAOYSA-N 452.223 5.369 0 40 JKAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4OC)c3N2)c1 884254 PTBRPDAIWIZTPN-VQIMIIECSA-N 480.874 5.466 0 40 JKAB COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 925370 QMLODTQVGNWDMR-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)cc12 950300 SALJVVDMDQMZDA-UHFFFAOYSA-N 487.549 5.359 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)N(Cc2c(F)cccc2Cl)C(=O)C(C)(C)O3)cc1 1342447 DLDFHJLEWQHZKV-UHFFFAOYSA-N 452.913 5.744 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccco2)N(Cc2ccccc2F)C(=O)Cc2cccs2)cc1 1353929 VTEBHAODTBYEJG-AREMUKBSSA-N 492.572 5.118 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4cccc(OC(C)C)c4)n12)CC(C)(C)OC3 1833360 FFSKCTROXIDNQY-UHFFFAOYSA-N 486.688 5.992 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc(OC)c4)c3)nc2c1 1865161 JKPOLGHNVPDAGN-HNNXBMFYSA-N 494.016 6.797 0 40 JKAB Brc1cccc[n+]1-c1cccc(-c2cccc(-[n+]3ccccc3Br)c2)c1 1870607 OZANAOZCJJFLOA-UHFFFAOYSA-N 468.192 5.432 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1ccccc1Cl)N(C(C)=O)c1ccccc1-2 2104375 UFSBVZFIEPNTRL-QHCPKHFHSA-N 469.010 6.309 0 40 JKAB CCCc1ccc(-c2cc(C(=O)Nc3sc(CC)cc3C(=O)OC)c3ccccc3n2)cc1 2106046 XNBJCXSJABSNAO-UHFFFAOYSA-N 458.583 6.517 0 40 JKAB O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 2185705 OOLVDXREYQITQG-UHFFFAOYSA-N 470.550 6.682 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5Cl)nnc23)CCCC4)cc1 2211963 FPTYPTGBZQXZGD-UHFFFAOYSA-N 493.057 6.228 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 2228724 DCDONOAJDKVOAD-DOTOQJQBSA-N 489.712 6.756 0 40 JKAB O[C@@H](CNCc1ccccc1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2299923 XAVUNDRLMSCTFC-LJAQVGFWSA-N 482.627 7.279 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1cccc2ccccc12 2351437 VOJVDJWJXGDVSD-UHFFFAOYSA-N 470.985 6.472 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2sc3c(c2c1=O)CCCC3 2383923 OYSIQIUQBYDYFA-UHFFFAOYSA-N 467.538 5.106 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccc(F)c(F)c1 2444738 LFMBCJRHAFUTSH-UHFFFAOYSA-N 456.905 5.597 0 40 JKAB Cc1cc(C(=O)CSCc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)c(C)n1C 2638982 ZLLIEWAQBVAIFS-UHFFFAOYSA-N 458.008 5.376 0 40 JKAB FC(F)(F)c1cccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)c1 2694364 WSUJXJBVLAIEED-UHFFFAOYSA-N 463.419 5.304 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCC(Cc5ccccc5)CC4)ncnc32)c1 2714950 YVSRMJJAAJFMNN-UHFFFAOYSA-N 458.609 6.855 0 40 JKAB C[C@H]1C[C@H](C)CN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)C1 2715083 BPZAMYINPAWOPS-ROUUACIJSA-N 461.407 6.332 0 40 JKAB COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cccc(Oc2ccccc2)c1 2796854 RIBIEBHHMOCRIE-UHFFFAOYSA-N 489.955 5.846 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F 3024379 XCMOFXFIGBYDAV-UHFFFAOYSA-N 481.387 5.009 0 40 JKAB S=C(Nc1ccccc1)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cccs1 3299734 JRIVENUJDCYYHA-UHFFFAOYSA-N 480.662 7.000 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 3325630 HUIAGLZYCOPJCD-UHFFFAOYSA-N 471.431 5.345 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1nnc(SCc2ccc(F)cc2)s1 3346515 SNBOLBYVSIQYHN-NRFANRHFSA-N 492.601 5.469 0 40 JKAB CC1(C)OCC2(CO1)CSCCCSCC1(COC(C)(C)OC1)CSCCCSC2 5839716 PUHHKINTWKEWSQ-UHFFFAOYSA-N 496.826 5.252 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)sc(C(C)=O)c1C 6547922 MOQODJIDYYBOKK-UHFFFAOYSA-N 489.644 5.050 0 40 JKAB O=C(Nc1nccs1)/C(NC(=O)c1ccccc1)=C(/Sc1ccc(Cl)cc1)c1ccccc1 8398737 LKFCAELBMGBADW-DQRAZIAOSA-N 492.025 6.326 0 40 JKAB c1ccc(-c2cc(-c3ccccc3)n(Cn3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1 8442267 VPWUULYLTCLSRB-UHFFFAOYSA-N 452.561 7.253 0 40 JKAB Nc1c(C(=O)Nc2ccccc2C(F)(F)F)sc2nc3c(c(-c4ccc(Cl)cc4)c12)CCC3 8451217 UNYNSGCNIKBRJP-UHFFFAOYSA-N 487.934 6.959 0 40 JKAB CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4Cl)cc3)nc2s1 8603614 LMKLBYRLMXYCII-UHFFFAOYSA-N 482.993 5.539 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CSc2nccn2-c2cccc(C)c2)cs1 8719912 YQYNVSRSHSCRAU-UHFFFAOYSA-N 450.589 5.623 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ccc(Br)cc1 8750312 ZXGZEPZSXOSIAV-LBPRGKRZSA-N 463.426 5.147 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3cc4ccccc4c(Br)c3OC)cc2)CC1 8832662 BENGJTGHZABQRN-UHFFFAOYSA-N 468.395 5.005 0 40 JKAB CCOc1ccc2nc(Cl)c([C@@H]3CC(c4ccccc4)=NN3S(=O)(=O)c3ccccc3)cc2c1 8856387 SDWXEPHTHYUCCF-VWLOTQADSA-N 492.000 5.827 0 40 JKAB Cc1cc(C)c2c(-n3cccc3)c(NC(=O)OCc3ccc(Br)cc3)sc2n1 8857360 ZHCSOGQWOGQGJP-UHFFFAOYSA-N 456.365 6.215 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)COc1ccccc1C 8894835 RYKCLTLOTYXEKU-UHFFFAOYSA-N 481.581 5.083 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 8902911 PPFGHFAAQXHSHU-UHFFFAOYSA-N 464.765 5.507 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)sc2c1 8903276 HEYWHAQUPABWDM-GFCCVEGCSA-N 467.374 5.966 0 40 JKAB CCc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(Cl)cc4Cl)c(=O)c23)cc1 8949741 QNSALKJUPOKPMQ-UHFFFAOYSA-N 458.370 5.633 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)c(C)c2)cc1 9237059 TUUPARANAPSXNV-RPWUZVMVSA-N 485.613 5.358 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2Cl)cc1 9238144 ZSDAXYLQPAGZOW-NHCUHLMSSA-N 461.978 5.305 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1c(NC(C)=O)sc(C)c1C)c1ccccc1 9283718 RYUKLQJHCUBKRE-QFIPXVFZSA-N 466.559 5.259 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@H](c1ccc(C)cc1)N2 9292293 PUAUPSJXKVPORY-PEEOZJOBSA-N 483.547 5.532 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1 9296396 MKPOAZZXRDURMS-PDGQHHTCSA-N 462.880 6.223 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nc(C)nc3sc(C)c(C)c23)c1 9366576 PLJAVXBJLBTSTN-GOSISDBHSA-N 457.621 5.090 0 40 JKAB COc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccccc1Br 9427964 BBHSEZVJMVXRPS-UHFFFAOYSA-N 477.358 5.455 0 40 JKAB CC(C)c1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)c2c1 9430901 USFPNPFXVCNNOX-UHFFFAOYSA-N 476.598 5.558 0 40 JKAB Brc1cc(Br)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1cccnc1)O2 9462712 RVMWUZKNGZGTDU-PZJWPPBQSA-N 485.179 5.849 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccc(Cl)cc1 9479451 IUMOWSJPOBEXCU-UHFFFAOYSA-N 464.978 6.142 0 40 JKAB CC1(C)N=C(SCC(=O)Nc2ccc(F)c(Cl)c2)C(c2ccc(Cl)c(Cl)c2)=N1 9599352 BIWVUBUJGOINKI-UHFFFAOYSA-N 458.773 6.095 0 40 JKAB Cc1cc(C(=O)CCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c(C)s1 9634765 OGZQZBMDULGFQH-UHFFFAOYSA-N 456.589 5.017 0 40 JKAB Brc1ccc(-c2nnc(CSc3nnc(C4CC4)n3-c3ccccc3)o2)cc1 9672577 GJSNAIRVBPINDZ-UHFFFAOYSA-N 454.353 5.250 0 40 JKAB COc1cccc2c1OC1=C(C2)C(=S)N[C@H](c2ccc(SC)cc2)N1c1ccc(F)cc1 9673669 WSPKNVWCBPLPGT-QHCPKHFHSA-N 464.587 5.839 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3c(oc4ccccc43)c2=O)cc1 9834352 NTSFFBWXXPRYJH-UHFFFAOYSA-N 475.501 5.010 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)N[C@H](C)c2ccco2)n1-c1ccccc1 9835727 NIKPTBVVSCJPPI-LJQANCHMSA-N 462.575 5.026 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(F)cc2)C(C)C)n1CC 9850412 BPUUVQSPIZPYSK-QFIPXVFZSA-N 497.640 5.166 0 40 JKAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc(Cl)ccc32)cc1 9856146 HQXKSXFUUIMUAY-UHFFFAOYSA-N 474.944 5.232 0 40 JKAB COC(=O)c1cc(NCc2cccc(OCc3ccc(Cl)cc3)c2)ccc1N1CCOCC1 9933557 YTYJKHSJCMLUBQ-UHFFFAOYSA-N 466.965 5.154 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1 10314826 CAJHDBRGZVCICR-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 10371621 SRFSLULNEWCVSY-QGZVFWFLSA-N 475.035 5.593 0 40 JKAB COc1ccc(OC)c(NC(=O)c2sc3nc4c(c(-c5ccccc5)c3c2N)CCCC4)c1 12250469 KWWCFBAHSKWLNO-UHFFFAOYSA-N 459.571 5.694 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(C(C)C)cc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)s1 12484655 JHJSCMNXSAHMKE-LOSJGSFVSA-N 491.657 5.567 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12)Nc1ccc(Cl)c(Cl)c1 12486831 DVXVIRJEVCGQRJ-UHFFFAOYSA-N 474.800 6.988 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nc2ccccc21 12529153 FXCANXOLPLMRIM-UHFFFAOYSA-N 492.567 5.423 0 40 JKAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)COc3ccc(-c4ccccc4)cc3)c2)cc1 12565515 MBUMNERWGGZYGY-UHFFFAOYSA-N 488.565 5.181 0 40 JKAB Cc1ccc(N=[P@](Oc2cccc(Br)c2)(c2ccc(C)o2)C(C)(C)C)c(C)c1 12575324 CZRPUGATCWFRPD-NDEPHWFRSA-N 460.352 7.918 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)NCc1ccc(Cl)cc1Cl 12584365 FNASXFJUISMIIB-UHFFFAOYSA-N 455.772 7.100 0 40 JKAB COc1cc(OC)c2cc(-c3nc4ccccc4[nH]3)c(-c3cc(OC)c(OC)c(OC)c3)nc2c1 12599851 HOKBDZFPQPJOQM-UHFFFAOYSA-N 471.513 5.488 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@H]1CCCN1CC 12635450 HLKBPVHAUAPMQP-HSZRJFAPSA-N 462.663 5.082 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 12651335 NAXZRXMTNHBJPN-WYMLVPIESA-N 499.983 5.860 0 40 JKAB CSc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CCC2 13013949 FXTFSKMSZFGQQN-FBMGVBCBSA-N 484.577 6.222 0 40 JKAB C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(Cc5ccccc5)CC4)c23)C1 13038855 AUIXMVPUBUFUPM-LJQANCHMSA-N 455.631 5.200 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 13040441 RELLSZHFSKRCJJ-UHFFFAOYSA-N 462.299 5.220 0 40 JKAB COc1ccccc1-c1nn(CN(C)Cc2ccccc2)c(=S)n1-c1ccc(Cl)cc1 13072072 OBEDWQJZLSLTTG-UHFFFAOYSA-N 450.995 5.822 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3sc4c(c3c2=O)CCCC4)cc1 13100323 PHADOPXYJZGRQH-UHFFFAOYSA-N 485.634 6.091 0 40 JKAB Cc1ccc2ccccc2c1NC(=O)CSc1nc(-c2cccc(Br)c2)n[nH]1 13371481 WBMQQIDHZRNBGU-UHFFFAOYSA-N 453.365 5.427 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 13388597 PEXOEYUGNKNXMG-UHFFFAOYSA-N 477.369 5.963 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1Cl)Cc1cc2cc(C)ccc2[nH]c1=O 13494898 FQBZQBVWDQGKRQ-DEOSSOPVSA-N 493.055 5.775 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13501082 GZZGJMJUZOIQJE-HSZRJFAPSA-N 464.658 5.563 0 40 JKAB COc1ccc2nc(NC(=O)CSc3nc(C4CCCCC4)nc4ccccc34)sc2c1 13502520 NGEFGABYUIHSHB-UHFFFAOYSA-N 464.616 6.027 0 40 JKAB COCCn1nnnc1[C@@H](c1ccc(C(F)(F)F)cc1)N(CCc1ccccc1)Cc1ccccc1 13561795 SJNCMFGXMPGMHF-RUZDIDTESA-N 495.549 5.173 0 40 JKAB COc1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@@]21CCOC(C)(C)C1 13564593 BFOWNVTTZQAJNX-WMZHIEFXSA-N 457.368 5.287 0 40 JKAB CCOc1ccccc1N1C(=O)C[C@H](Sc2cccc(NC(=O)Nc3ccccc3)c2)C1=O 13576888 BEEHJDYXQNKDKD-QFIPXVFZSA-N 461.543 5.154 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13679581 UUEVTHZZQAEUFU-GFCCVEGCSA-N 496.243 5.481 0 40 JKAB CCCC[C@H](CC)C(=O)Nc1ccc(-c2ccc(NC(=O)[C@H](CC)CCCC)c(C)c2)cc1C 13988785 MECOLTUIVFRDBB-PSWAGMNNSA-N 464.694 8.280 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccc(C(=O)O)c(Cl)c1 14274525 LBJDYSGISWTPJA-RMKNXTFCSA-N 495.771 6.131 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1cccc2c(Cl)cccc12 14278336 IADPILLDZUQCKF-UHFFFAOYSA-N 477.745 7.316 0 40 JKAB Cc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3ncc(Cl)cc3Cl)n2Cc2ccco2)c1 14710271 OUZJCEWSVKWTHL-CQSZACIVSA-N 488.400 5.716 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)o2)cc1Cl 16346792 OIQYPEYIKNBLHK-WYMLVPIESA-N 470.981 7.837 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3cccc(Cl)c3)nccn2n1 16842382 NVLBSJNLMLNLSO-UHFFFAOYSA-N 466.994 5.959 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(C)cc2C)cc1 17270760 PZDSYMBGRWBURO-UHFFFAOYSA-N 495.587 5.358 0 40 JKAB COc1cccc([C@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@H]2C(=O)Nc2ccc(C)cc2)c1 18217611 NTVCMFGKHQQDAC-DHIUTWEWSA-N 488.634 5.709 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccccc1 19856572 LRZRGYFDHAJDAS-UHFFFAOYSA-N 466.603 5.351 0 40 JKAB Cc1ccccc1-c1nc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)ns1 20059925 MCZRMYVOPYDBBS-GFCCVEGCSA-N 467.645 5.374 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 20451972 NRLDUSMTXNXQDM-RUZDIDTESA-N 466.603 5.322 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(Br)c(C)c3)c2)cc1 20489881 JMEKIUFZXDPWJM-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(OCCC(C)C)cc2)n2c1nc1ccccc12 20675176 NEHHOVIWUVKHMN-RPBOFIJWSA-N 477.605 5.377 0 40 JKAB CCOc1ccc([C@@H](NCc2nc(-c3cccc(C(F)(F)F)c3)no2)C(C)C)cc1OCC 21327339 BQEKNXWDWWLHPR-QFIPXVFZSA-N 463.500 6.040 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 22531303 UBPDZQUIQBVYAK-UHFFFAOYSA-N 450.991 6.932 0 40 JKAB Cc1ccc(-c2nn(Cn3nc(C)c(Cl)c3C)c(-c3ccc(C)cc3)c2Br)cc1 22706016 SWJQWYSNAJGDQM-UHFFFAOYSA-N 469.814 6.569 0 40 JKAB CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc12 25163594 HWFCBWQVISSSRJ-UHFFFAOYSA-N 490.554 7.491 0 40 JKAB COc1ccc(NC(=O)Cn2nc(-c3ccccc3Cl)n(-c3ccccc3)c2=S)cc1 27526897 KQAVKCDRPYEGII-UHFFFAOYSA-N 450.951 5.371 0 40 JKAB COc1cc(CN(C(=O)c2oc3c(C)c(C)ccc3c2C)c2ccccn2)cc(OC)c1OC 28293727 WPEVPDGJOFOUEN-UHFFFAOYSA-N 460.530 5.626 0 40 JKAB COc1ccc(-c2nc3cnccc3o2)cc1NC(=O)c1cccc2c(Br)cccc12 32096148 NPBOZFKPIBMACF-UHFFFAOYSA-N 474.314 6.066 0 40 JKAB CCOC(=O)N1CCC(NC(=O)c2ccc3nc(-c4cccc(Cl)c4)cc(OCC)c3c2)CC1 32986684 BXUIHJFOKVOJIJ-UHFFFAOYSA-N 481.980 5.305 0 40 JKAB Cc1ccc2nc(CSc3ccccc3NC(=O)COc3cccc(C(F)(F)F)c3)cc(=O)n2c1 33025922 JZAIHCPCRRJYQJ-UHFFFAOYSA-N 499.514 5.332 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(-c4nc5cc(C)c(C)cc5o4)cc3)o2)cc1C 34854465 UCGAGDRTUGRNRA-UHFFFAOYSA-N 495.604 7.115 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)c1 34967114 GEQSSJSDYNKQBB-ZDUSSCGKSA-N 461.381 6.011 0 40 JKAB O=C1S/C(=C\c2ccc(Br)cc2)C(=O)N1Cc1ccc(Br)cc1 35820890 XLGORFFBROBLTN-DHDCSXOGSA-N 453.155 5.448 0 40 JKAB COc1ccc(-c2noc3nc(C)cc(C(=O)Nc4ccc(CN5CCCCC5)cc4)c23)cc1 36619247 WSZBEJZCZMCMDL-UHFFFAOYSA-N 456.546 5.445 0 40 JKAB COCCNc1nnc(SCc2csc(N(C(C)=O)c3c(C)cc(C)cc3Cl)n2)s1 36855993 CSFTXRVZMYLTGK-UHFFFAOYSA-N 484.072 5.300 0 40 JKAB CCN(CC(=O)Nc1c(Br)cc(C)cc1Br)[C@@H](C)c1ccc(F)cc1 40154557 ZDHKTUJTTJHVBA-ZDUSSCGKSA-N 472.196 5.681 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(Cl)c1)C(c1ccc(C)cc1)=N2 45994791 YBBHHAWSTSKGLZ-UHFFFAOYSA-N 473.017 5.173 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccccc2SCc2ccccc2F)CC1 57292109 OMZYEQZZXRSZIR-UHFFFAOYSA-N 491.632 5.131 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 57335601 DAXHYVJSXOOILH-UHFFFAOYSA-N 483.341 5.427 0 40 JKAB Cn1c(-c2ccc(Cl)cc2)nn(CN2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)c1=S 62591895 URHYDBHSHAEUDW-QGZVFWFLSA-N 484.988 5.298 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2C)cc1 67217297 IPRSLELXOSHDGW-UHFFFAOYSA-N 477.655 6.137 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)C(=O)O 72320124 IAWGZKRQDHPFCZ-GBTDWRPASA-N 498.748 7.804 0 40 JKAB biogenic,in-vitro COc1cccc(C2=NN(c3nc(-c4ccccc4)c4ccccc4n3)[C@@H](c3cccc(OC)c3)C2)c1 89469861 CCLGCCBYZRPJGX-GDLZYMKVSA-N 486.575 6.670 0 40 JKAB COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1cccc3c1ccn3C)C(=O)OC2 95547629 YYTUJRUEIFKFKJ-CXUHLZMHSA-N 462.546 5.082 0 40 JKAB biogenic CC1=C(CC(=O)Nc2cccnc2Cl)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 101487079 WRRUZBXUZLDXPN-REYZFEKSSA-N 466.965 5.968 0 40 JKAB COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1OC 103693567 LZTQLJBJPJEPIE-QFIPXVFZSA-N 474.479 6.059 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 103715778 GZZYZXZISRJTQT-AWEZNQCLSA-N 480.200 5.074 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 106690529 AXRBANDBJQVEFL-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1ccccc1F 107028373 VINJQCOUCLUUMP-UHFFFAOYSA-N 458.371 6.795 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 107884108 FPQJQHNODCFOFQ-UHFFFAOYSA-N 480.630 5.176 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cccc2c(Cl)cccc12 108996737 LQKPLDWAGCTJHX-UHFFFAOYSA-N 460.316 7.172 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 205665010 OVBQUKFWKVBXQX-NUGSKGIGSA-N 497.931 6.023 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Cl 222498921 ISJZVQJYNAZBLB-KKSFZXQISA-N 481.420 5.103 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222571458 BSAZEBZGEMELMD-MHZLTWQESA-N 477.048 5.603 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)c2ccccc2O1 222673697 BSHIZNYGKMRUSI-DEOSSOPVSA-N 478.614 5.608 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1C 222741241 VBGKAQBHXYBBRO-XMMPIXPASA-N 469.412 5.230 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4ccccc4c3)ccc2Cl)cc1 222771493 WDTHNGQKZCYENK-UHFFFAOYSA-N 464.974 5.532 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccc2c(c1)CCCC2 223055641 BTSQPFLMXKYEJA-AREMUKBSSA-N 490.669 6.173 0 40 JKAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc2c(c1)CCCC2 223070033 YXGMFKKRTLUDGW-DEOSSOPVSA-N 475.054 5.275 0 40 JKAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc2c(c1)CCCC2 223070238 ILYYVRPJAVLHBZ-RUZDIDTESA-N 489.081 5.665 0 40 JKAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223315549 ZDWIZWXDAOZGLJ-SANMLTNESA-N 464.993 5.405 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1C(C)C 223353188 CBXCSDHSBPECBO-SFHVURJKSA-N 481.058 5.204 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 223492949 WPPAKQLDWHUGLW-OAQYLSRUSA-N 465.421 5.403 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 223752676 KMRTVEROOGXYQE-DNQXCXABSA-N 460.990 5.711 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223820785 WPDDURMQBIWXTJ-HXUWFJFHSA-N 457.014 5.120 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1Cl 223879485 XVKFXJWFXKELDA-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB Cc1ccc(Nc2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)cn2)cc1 224019249 ISCKTCAIGWZRPX-UHFFFAOYSA-N 467.038 5.822 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)ccc1NC(=O)C(C)C 224078717 XNULWUVDJOEDJB-SFTDATJTSA-N 471.051 5.877 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1COc1ccc(-c2ccccc2)cc1 224219804 GPEHUJMIMQVOMS-UHFFFAOYSA-N 452.510 5.292 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 224275262 WCTWIBFSNXIMFJ-XMMPIXPASA-N 456.627 5.234 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224412665 AVRPPCPQRIWLAJ-DHIUTWEWSA-N 459.502 5.356 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224515239 YTNAWTQOYFXUSL-IBGZPJMESA-N 476.231 5.786 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1 224594192 KVVXEVBWHWLUGQ-AREMUKBSSA-N 466.622 5.064 0 40 JKAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)ccc21 224668486 ZNHCFLSDMPSETG-UHFFFAOYSA-N 490.625 5.315 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224671582 QISLVYWXLOOMMJ-OAHLLOKOSA-N 451.369 5.151 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224739097 PSMGXUQRPUDDOW-HHHXNRCGSA-N 474.670 5.642 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 224764019 GHFROAVMSPDOGI-MHZLTWQESA-N 472.654 5.478 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224771989 NJOCLTNFDMIKLV-JOCHJYFZSA-N 499.479 5.945 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)c1 224833298 JESHWEGHGNOUTC-IZZNHLLZSA-N 470.598 5.375 0 40 JKAB COc1ccc(-c2cnc(CCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)o2)c(OC)c1 224872469 LVDNEMOQOSULRN-UHFFFAOYSA-N 454.832 5.602 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225207841 LMKVIGXFMXIWDL-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB CCOC(=O)c1cc(NC(=S)NCCSCc2c(Cl)cccc2Cl)ccc1Cl 225365770 IAXMXBPTUPPEOZ-UHFFFAOYSA-N 477.866 6.043 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C2CC2)c1C 225544334 KVYPRHCOEKDLQZ-SXOMAYOGSA-N 487.673 5.399 0 40 JKAB CC[C@@H](C)Oc1c(C)cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C 225583273 RKYTUZWYLBCOGI-QGZVFWFLSA-N 450.406 6.474 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225632271 HWRWXNNQQUDOOE-NTKDMRAZSA-N 473.057 5.738 0 40 JKAB COc1ccc(-c2noc(CCC(=O)Nc3ccccc3Sc3ccccc3)n2)cc1OC 225826456 PBWDHZSRCPQEMS-UHFFFAOYSA-N 461.543 5.476 0 40 JKAB Cc1ccc(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)cc1N1CCCC1=O 225869981 OOIYBGDJNDQHRS-UHFFFAOYSA-N 461.553 5.897 0 40 JKAB COc1ccc(C(=O)C[C@@H](Nc2ccc(Br)cc2)c2ccc(Br)cc2)cc1 226761797 LMWSUNVLLRTETN-OAQYLSRUSA-N 489.207 6.646 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccc(C)cc1)c1ccc(C)cc1 227546925 XGYHYFPQIQUWNR-ZVBGZEEKSA-N 496.006 6.389 0 40 JKAB CC(C)CCC[C@]1(C)Oc2cc(O)ccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 257286424 PLOCIXBYYJHPSR-LLGBQNBKSA-N 473.654 6.465 0 40 JKAB C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(Oc3ccccc3)c1)C[C@]2(C)NC(=O)C1CCCCC1 257329753 XLJYDAKQDAVZOW-ZODAUBMMSA-N 461.646 7.200 0 40 JKAB CCn1c(-c2ccc(Cl)c(Cl)c2)c(C)s/c1=N\C(=O)c1ccc(Cl)cc1Cl 408561740 KSSQLLUKFURZIC-CLCOLTQESA-N 460.213 6.900 0 40 JKAB CCCCOc1ccc(Br)cc1C(=O)Nc1ccc(Br)c(Cl)c1 408565819 AUXKTUXJNSQLRJ-UHFFFAOYSA-N 461.581 6.296 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)sc2c1CCN(C)C2 408574803 LJIPVWHOLAPRHN-UHFFFAOYSA-N 487.046 5.721 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)c1 408646889 QXEAMLACJJBSMG-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 408679169 IURNQQPLGZWARC-UHFFFAOYSA-N 456.589 5.169 0 40 JKAB CCN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(=O)(=O)c1ccc(SC)cc1 408703536 SFMRHPGXOUFSAA-UHFFFAOYSA-N 462.543 5.154 0 40 JKAB Cc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1Cl 408703987 HVMCVENZLCCUAA-XMMPIXPASA-N 471.409 6.328 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 408720442 PDRMWIKOLHOQCO-XOLWELMFSA-N 497.594 6.555 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)S2)cc1 408774425 WRWGERZHZUVLIM-SUAMDDGLSA-N 457.574 5.991 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 408928803 KCGZYRHBWCNRPO-FHXOWUIVSA-N 463.759 5.373 0 40 JKAB COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1cccc(C)c1 409003618 IMXYAVDBTGQGMT-NDENLUEZSA-N 477.900 5.229 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 409004185 AZYLSAHMQNIPIW-UHFFFAOYSA-N 495.403 5.579 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccc(Cl)cc2C)cc1 409029165 YOKDEPYYBGSLMV-UHFFFAOYSA-N 495.110 5.334 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O 409054411 JOGCRRVYLRZANX-WQRHYEAKSA-N 470.805 7.062 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)Cc2cccc(Cl)c2)cc1 409060771 VVOHJJCTWHLCCI-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)Cc2ccccc2Cl)cc1 409063276 JVDPOUQOTMDGEZ-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1)NCc1ccccc1 409097163 NCZJWKPVCITRQO-UHFFFAOYSA-N 452.942 5.135 0 40 JKAB CCCc1sc2nc(SCc3cccc(Cl)c3)n(-c3ccc(F)cc3)c(=O)c2c1C 409120819 UTRDBJPEEOCPMG-UHFFFAOYSA-N 459.011 6.793 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)c(C)c1 409121907 VSIZIGAJAOYUBF-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB O=C(CN1C(=O)N/C(=C/c2ccccc2OCc2cccc3ccccc23)C1=O)Nc1ccccc1F 409210806 LKCUMOUGLDYMFF-PCLIKHOPSA-N 495.510 5.089 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1cccc(C)c1 409250490 MLSDOHZDTUIVMZ-UHFFFAOYSA-N 468.553 6.426 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(C(F)(F)F)c1 409263336 KLGDQXALCIJQLO-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1OC 409351749 YXEUWUQLZAPYTO-HMAPJEAMSA-N 468.575 5.166 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)c(OCC)c1 409374594 UNTVPPZHHYYYHE-CIAFOILYSA-N 468.575 5.084 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2F)c1C 585148600 XLCJCBYSGRQMBV-UHFFFAOYSA-N 473.529 5.619 0 40 JKAB O=C(CC(CC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccccc1 1772491280 NTGJXLHIZDOWJH-UHFFFAOYSA-N 493.006 7.368 0 40 JKAB Cc1cccc(C(=O)N2CCN(Cc3ccccc3)CCCNc3ccc(Br)cc3C2)c1 2037884993 OCNYQVRFZRTILD-UHFFFAOYSA-N 492.461 5.718 0 40 JKAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(C3CCC(F)(F)CC3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242689 IHZOJYLBNJKSEH-IKVMQTKTSA-N 466.576 5.648 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccccc2)cc1 648177 WVQHODFBFRQRHF-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc5ccccc45)c3N2)cc1 867153 TUDTWICVNXLORY-YADHBBJMSA-N 450.464 6.257 0 40 JKAB Cc1cccc(NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)c1 869174 SKYOLCCMBOPDKD-UHFFFAOYSA-N 463.994 5.572 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1 888375 OXHGKVRHRVMTTC-UHFFFAOYSA-N 464.978 5.717 0 40 JKAB Cc1ccccc1CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)S(=O)(=O)c1ccc(F)cc1 923848 BSBNRNQODPYZLC-UHFFFAOYSA-N 478.589 5.026 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1 925531 QZPBVTQMLRGKEE-UHFFFAOYSA-N 464.587 5.118 0 40 JKAB O=C(Nc1ccccn1)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccccc1OCc1ccccc1 956714 XASVWRIPQOJBRL-HHHXNRCGSA-N 492.604 5.229 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3c(C)cccc3C)n2-c2ccccc2)cc1OC 1222332 MBMGZKQIDZEQMO-IBGZPJMESA-N 488.613 5.688 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 1224567 NQDHXEZVNAWXPR-UHFFFAOYSA-N 461.587 5.536 0 40 JKAB COc1ccccc1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 1327049 CRVAPQXEBPMWNP-UHFFFAOYSA-N 475.976 6.041 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)cc1 2188692 ADICUAWDKPMQDC-UHFFFAOYSA-N 450.604 7.278 0 40 JKAB CN(C)c1ccc([P@](=O)(OCc2ccccc2)[C@@H](O)c2ccc(Br)cc2)cc1 2209350 JFZBKYNNMBBHPI-DFHRPNOPSA-N 460.308 5.326 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)ccc1O 2219692 VHVWVMNJXBFWDF-OAQYLSRUSA-N 474.469 5.006 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1OC 2224523 XYMKQUXTLNOTIE-CLJLJLNGSA-N 486.959 5.470 0 40 JKAB CCc1nc(SCC(=O)c2ccc(Br)cc2)c2c3c(sc2n1)COC(C)(C)C3 2361119 RWTFNAFFOKKQHQ-UHFFFAOYSA-N 477.449 5.843 0 40 JKAB CCCSc1nc(SCC(=O)Nc2nccs2)c2c3c(sc2n1)CO[C@](C)(CC)C3 2392191 QHKKVKRIYQSEOZ-HXUWFJFHSA-N 480.706 5.622 0 40 JKAB COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1 2392375 VWUPCKVHDWVYGT-HNNXBMFYSA-N 480.389 5.080 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccccc2F)cc1 2441578 OPXBSTXKWNHMNY-UHFFFAOYSA-N 468.941 5.466 0 40 JKAB CCOc1cc(NC(=O)c2cc(OC)cc(OC)c2)c(OCC)cc1NC(=O)c1ccccc1 2641350 GQSPKINRZHQCCW-UHFFFAOYSA-N 464.518 5.006 0 40 JKAB COc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2C)cc1 2736386 YCSLHYSOYUAYKO-UHFFFAOYSA-N 471.988 5.835 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCCC4)c3ccccc3n2)o1 2751709 ZJICNQRIYUEYLH-UHFFFAOYSA-N 488.609 6.951 0 40 JKAB CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2ccc(C)cc2C)c1C 2768043 NDRSNTAMAQGZBD-UHFFFAOYSA-N 485.005 5.937 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(Br)ccc2OC(F)F)sc(C(C)=O)c1C 2792175 WODCRBVFUUDDEA-UHFFFAOYSA-N 476.295 5.052 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)sc(C)c1C 2888997 HHAIHUUHKONONQ-UHFFFAOYSA-N 475.661 5.464 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1cccc(C(F)(F)F)c1 3052577 LIDQYTNQQSIOFV-HSZRJFAPSA-N 488.918 5.838 0 40 JKAB COc1ccc2nc(NC(=O)c3cc(S(=O)(=O)N(C)c4ccccc4)ccc3Cl)sc2c1 3215905 ZMRJZORJFIDRMA-UHFFFAOYSA-N 487.990 5.036 0 40 JKAB CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2Cl)cc1 3242617 UVIXEPXIUKDPHD-UHFFFAOYSA-N 469.006 5.463 0 40 JKAB COC(=O)c1ccc(COc2ccc3c(=O)c(Oc4ccc(C(C)C)cc4)c(C)oc3c2)cc1 3251570 QYXPWSZNSYORSN-UHFFFAOYSA-N 458.510 6.383 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc2c1=O 3254783 TWQYZIKJIIKZKU-UHFFFAOYSA-N 465.406 5.409 0 40 JKAB C[C@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 3279242 PLWMDHDVVQAYCS-AWEZNQCLSA-N 485.323 5.898 0 40 JKAB Cc1cccc(Nc2nnc(SCCCC(=O)c3ccc(Br)cc3)s2)c1C 3291782 PMGSOCASNZRGSS-UHFFFAOYSA-N 462.438 6.416 0 40 JKAB CCN(c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C(C)C)cc1)C(C)C 3295528 LZBFGGMGUFLJSI-UHFFFAOYSA-N 467.639 5.500 0 40 JKAB CCN1C(=S)N[C@@H](c2ccc(Cl)cc2Cl)C(C(=O)Nc2ccccc2C(F)(F)F)=C1C 3343967 GRCROCFCYTUIHY-SFHVURJKSA-N 488.362 6.176 0 40 JKAB CSc1nc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c3)cc2s1 3372613 IPJLFOSRJIJGHZ-UHFFFAOYSA-N 470.041 5.001 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccncc1 3379187 ZLCXIUXEFZRQNP-UHFFFAOYSA-N 476.005 5.363 0 40 JKAB CCN(C(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1)c1nc2c(C)cccc2s1 3415266 BLMOSORLEXDIED-GOSISDBHSA-N 491.638 5.411 0 40 JKAB COc1ccc(C(C)=O)c(Oc2nc(C)nc3scc(-c4ccc(OC)c(OC)c4)c23)c1 3427557 BPEXSDMVGQPKCG-UHFFFAOYSA-N 450.516 5.687 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N3CCCC[C@H]3C)nc3sc4c(c3c2=O)CCCC4)c1 3430826 XHXCYAANRJZAAZ-GOSISDBHSA-N 481.687 5.436 0 40 JKAB Fc1ccc(-c2nc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@@H]3CCCO3)cs2)cc1 8748844 PKPIFPQZCVMPOC-FQEVSTJZSA-N 487.025 6.332 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1Br 8812531 MUZKOQGAYITSLL-UHFFFAOYSA-N 460.397 5.836 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NCC(C)C)cc1 8818835 JCIIXBLBIJJDCD-XKZIYDEJSA-N 471.384 6.105 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1cccc2c(Cl)cccc12 8831007 QGJUQLBEOODHBW-UHFFFAOYSA-N 471.969 6.106 0 40 JKAB c1ccc2[nH]c(-c3cc(-c4cc(-c5nc6ccccc6[nH]5)c5ccccc5n4)nc4ccccc34)nc2c1 8837639 JONGWIMWBIRNSX-UHFFFAOYSA-N 488.554 7.537 0 40 JKAB Cn1c(C[S@](=O)Cc2ccc(Cl)cc2Cl)nnc1SCc1ccc(C(F)(F)F)cc1 8855285 MVTVGZJIIDOERS-PMERELPUSA-N 494.391 5.882 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3c(C)cccc3C)CC2=O)cc1 8871528 GAKBDGIOOZJSKY-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB CCCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1cccc2cccnc12 8898487 JUCXJSNFEJPHJX-UHFFFAOYSA-N 464.543 5.404 0 40 JKAB C[C@@H](OC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)c1)C(=O)c1ccccc1 8927895 MOYAGNGTQRBWKQ-NNNLEQTPSA-N 481.548 5.188 0 40 JKAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@@H](c2ccc(C(C)C)cc2)N(Cc2cccnc2)C3=O)c1 9124245 HBRLIIZIUTZUNL-AREMUKBSSA-N 452.558 5.663 0 40 JKAB Fc1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 9159363 OULUOPGIIDVRTL-CVDCTZTESA-N 467.294 5.559 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)o1 9235690 KXASFDRUZPWWOG-RGVLZGJSSA-N 496.928 5.282 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1C 9238329 DRESZPRJNMLXQV-FGZHOGPDSA-N 459.550 5.099 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238833 IETFRRRDVIJBEB-GQSCTRQFSA-N 468.026 5.147 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1 9281348 QXGWZEGRZNAXJN-DEOSSOPVSA-N 456.505 6.239 0 40 JKAB Cc1ccc(C)c(OCc2nnc(S[C@@H](C)C(=O)Nc3nc(C)c(C)s3)n2C(C)C)c1 9289865 SQUIOMBPRZUPHR-KRWDZBQOSA-N 459.641 5.247 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccccc2)cc1 9309288 WJHVZQSHSGPQPM-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB S=C(Nc1cccc(Br)c1)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1Cl 9391139 BWAIEYZHPMDWCI-IBGZPJMESA-N 481.246 6.359 0 40 JKAB Cc1nn([C@@H]2CCOC(C)(C)C2)c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)SCC(O)=N2 9432031 VXDFNOMMMZPKJY-PXDATVDWSA-N 477.630 6.325 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 9432215 VZOIPNUERYGHBI-DQEYMECFSA-N 498.608 5.182 0 40 JKAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccccc12 9518380 RIIFTTKRUIWCSB-UXBLZVDNSA-N 478.863 5.858 0 40 JKAB Cc1ccc(SCc2cc(O)nc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2)cc1 9678680 KYHVSEDOVNJMGN-UHFFFAOYSA-N 475.639 6.049 0 40 JKAB Cc1nc(SCc2csc(CC(=O)Nc3ccccc3C)n2)c2c(C)c(C)sc2n1 9788746 AVUXEWLJWYRGBT-UHFFFAOYSA-N 454.646 5.855 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc3ccccc23)ccc1NC(=O)c1cc2ccccc2o1 9849854 CTDOKWSYWCUMCW-UHFFFAOYSA-N 479.561 6.274 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 9892170 DWWUZKDRELVQBY-UHFFFAOYSA-N 479.561 6.297 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H](Sc1ccccc1)c1ccccc1 9971362 DUFODAWBSPGWSG-RUZDIDTESA-N 480.655 5.723 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccccc1 10034916 AKRLFJZDQCCXBF-UHFFFAOYSA-N 466.603 5.269 0 40 JKAB COc1cc(C(=O)NC(=S)Nc2ccc(F)c(Cl)c2)ccc1OCc1ccc(Cl)cc1 10039373 LZSOAFHFCDEKCZ-UHFFFAOYSA-N 479.360 5.847 0 40 JKAB CC(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 10333105 IGOCQBJRJMMIBE-UHFFFAOYSA-N 456.995 5.836 0 40 JKAB Cc1ccc(C(=O)NCCSCc2ccccc2Cl)cc1NS(=O)(=O)c1ccccc1 10335471 UXJIVKUCPNZNGD-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB COc1ccc(C(=O)N(c2ccccc2)[C@H](C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)cc1OC 12471580 IXPWMHCIHCYDLW-SANMLTNESA-N 485.584 5.488 0 40 JKAB Cc1ccc(-n2c(SCc3c(C)noc3C)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1Cl 12565110 NRKWWQMTMDBRRZ-GFCCVEGCSA-N 486.062 6.431 0 40 JKAB Cc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@H](C)CCCC(C)C)nnc23)c1C 12609520 QDTYJKBPXVUUOU-LJQANCHMSA-N 491.661 5.073 0 40 JKAB O=C(C1C[C@@H]2CC[C@H](C1)C21SCCS1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12740198 ITSVPKFANUBNHQ-QILAJZQNSA-N 478.727 5.533 0 40 JKAB COc1cc(CN(C(=O)c2sc3nc(-c4ccco4)nc(C)c3c2C)C2CC2)ccc1OC(F)F 12862011 ZRXWQCJSTMTUEE-UHFFFAOYSA-N 499.539 5.983 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 12868523 MDZKJHQSJHYOHJ-UBIWQPJHSA-N 472.710 6.204 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)c1cc(-c2cc(C)sc2C)nc2onc(C)c12 12891819 AANKXERWABVZND-UHFFFAOYSA-N 450.520 5.096 0 40 JKAB COc1cccc(N(C(=O)Cn2cnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1 13497153 NAGGNIALLQGVPC-LJAQVGFWSA-N 496.611 5.268 0 40 JKAB O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccc(F)cc1 13552330 GEODQTQFMMEDSL-QHCPKHFHSA-N 496.007 5.048 0 40 JKAB COc1cccc(C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@@H](c2ccccc2)C3)c1 13575374 ZVBQQFIPZGDHAJ-HXUWFJFHSA-N 451.522 5.556 0 40 JKAB COC(=O)c1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 13596183 WSNUUGWFDMGKIM-XMMPIXPASA-N 480.973 5.153 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 13769398 XXKMWPLADBPYIQ-FQRUVTKNSA-N 480.948 5.617 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(C(C)C)cc1)N(c1nnc(CC(C)C)s1)C3=O 13770632 VLTZSQGKZZWGHO-QHCPKHFHSA-N 473.598 6.025 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2C)c1 14153506 DWNSBOOGYAJOIY-UHFFFAOYSA-N 460.665 5.208 0 40 JKAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)c1nc(C)nc2scc(-c3cccs3)c12 14188063 KFGDIYZUUWRAHA-UHFFFAOYSA-N 493.614 5.008 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc1Cl 14270314 ZVHJTZUNQCAPLE-UHFFFAOYSA-N 472.353 5.942 0 40 JKAB Cc1c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cccc1-c1nc2ncccc2o1 14270435 VOINQEOZYRUDQP-UHFFFAOYSA-N 472.957 6.132 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2ccccc2)cc1 14270654 NOMXNHIYRODNGI-UHFFFAOYSA-N 463.562 5.966 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)c3)oc2c1 14270663 UMZLEQJDAQBVKH-UHFFFAOYSA-N 459.571 5.965 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)ccc3o2)c(C)c1 14270890 QAZQYXYVRHQKIC-UHFFFAOYSA-N 473.598 6.273 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1 14272771 CNMDDYVDMFAGFS-UHFFFAOYSA-N 470.960 7.018 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(CC)ccc4o3)c(O)c2)c1 14275078 AQLGQWLWJCFDQT-UHFFFAOYSA-N 475.570 5.678 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 14275380 UZENKCDBZZHNMA-MDWZMJQESA-N 480.014 6.152 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)/C=C/c4cc(Br)ccc4OC)cc3n2)cc1 14278406 ADJWWUONKSGVRF-AWNIVKPZSA-N 477.362 5.406 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 14411885 OSYUYJQYPGPJGX-UHFFFAOYSA-N 466.603 5.180 0 40 JKAB Cc1ccc(N2CCN(c3cc(C)nc4c(-c5ccc(F)cc5)c(C(F)(F)F)nn34)CC2)cc1 15839983 SJBWNBXJQGEGQR-UHFFFAOYSA-N 469.486 5.498 0 40 JKAB Cc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)cc1 15860660 OZJQCMHAOPTDPB-UHFFFAOYSA-N 461.587 6.620 0 40 JKAB COc1cc(CNCCCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl 16163127 XZRONFHUIPEOIE-UHFFFAOYSA-N 476.242 5.385 0 40 JKAB Cc1ccc([C@@]2(Br)[C@@H](C(=O)c3ccccc3)SC(=N)N2c2ccccc2)cc1 16292143 ZZHXKYPAEIBZJN-GGAORHGYSA-N 451.389 5.982 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc3c(C(C)=O)c(C)n(-c4ccc(C)cc4)c3cc2C)cc1 16779590 VFEBOAKKCFZKKE-UHFFFAOYSA-N 462.571 5.568 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2-c2ccc(C)cc2)cc1 16788791 VVBGEEJNQJWYDT-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB COc1ccc(NC(=O)CN(Cc2ccco2)C(=O)C[C@@H]2[C@@H](c3c(C)[nH]c4ccccc34)C2(C)C)cc1 16949594 VVBTTXWTXRKHHY-GIGWZHCTSA-N 499.611 5.875 0 40 JKAB COc1ccc2c(c1)CC[C@@H]1C2=NN(c2nc(-c3ccc(C)cc3)cs2)[C@@]1(O)C(F)(F)F 16957595 UQVISVWRDXXJCH-GCJKJVERSA-N 459.493 5.165 0 40 JKAB COc1ccc([C@H]2CC3=NC(=O)C[C@@H](C(=O)Nc4cccc(C(F)(F)F)c4)C3=C(O)C2)cc1 16996253 RUGIORJCLGVIQX-KBXCAEBGSA-N 458.436 5.030 0 40 JKAB CCOc1ccc2c(c1)sc(=S)n2CN1CCN(C(c2ccccc2)c2ccccc2)CC1 19596672 IWWRJEOZPANBGI-UHFFFAOYSA-N 475.683 6.196 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)Cc2ccccc2Cl)cc1 20012553 DTLRXVXWISVJQY-RUZDIDTESA-N 483.033 5.033 0 40 JKAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2ccc(F)c(Cl)c2)o1 20145419 PXAYNQAYLOSMKT-QPJJXVBHSA-N 450.249 5.751 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)N[C@@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1 20169081 XVGMLVUQPFBBEY-NRFANRHFSA-N 476.920 5.478 0 40 JKAB Cc1cc(N[C@@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)ccc1Br 20178425 KMVZYZQYNDZZDH-FQEVSTJZSA-N 454.755 6.662 0 40 JKAB Cc1csc2nc(CSc3ccccc3NC(=O)COc3ccc(Cl)cc3)cc(=O)n12 21888442 PVJNJIIWRDBTHW-UHFFFAOYSA-N 471.991 5.028 0 40 JKAB CC(C)n1c(/C=C/[C@H](O)CC(=O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21 21989045 CHEYRYWZYKYUHU-JLVIMGNISA-N 465.565 6.093 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c(C)c1 22303411 MVLCHIMZDHOPHB-JOCHJYFZSA-N 464.631 5.500 0 40 JKAB CCCCCC(=O)NC(=S)Nc1cc2nn(-c3ccc(CCCC)cc3)nc2cc1Cl 22564799 MYMOYSMXRFGUSG-UHFFFAOYSA-N 458.031 5.810 0 40 JKAB COc1ccc(CNc2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3cc(OC)c(OC)cc23)cc1 22574243 JPZRXQPWIWHCJA-UHFFFAOYSA-N 498.988 5.359 0 40 JKAB Cc1ccc(CN(c2ccc(OCC(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)cc1 22605942 JKXCMQBQZYNGMO-HSZRJFAPSA-N 494.657 5.143 0 40 JKAB O=C(COc1ccc(Oc2ccccn2)cc1)Nc1cc(Cl)cc(Br)c1OC(F)F 24979634 HMXSSYWMSDDYNO-UHFFFAOYSA-N 499.695 5.909 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(OCC)cc3)on2)cc1 27581255 WDSHKRBIMLHGHH-UHFFFAOYSA-N 496.519 6.369 0 40 JKAB COCCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(Cl)cc1 28363122 PFYPZOIEUJCWNP-UHFFFAOYSA-N 471.797 5.283 0 40 JKAB CCN(c1ccc(C(=O)N[C@H](CC(C)C)c2ccccc2)cc1)S(=O)(=O)c1ccc(SC)cc1 30758323 AAKSFBOPWXBATO-AREMUKBSSA-N 496.698 6.141 0 40 JKAB COc1cc(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)cc(OC)c1OC 32623604 HKZONGGHERJRDH-UHFFFAOYSA-N 465.893 5.335 0 40 JKAB C[C@H](c1nnc(SCCCC(=O)c2ccc(Br)cc2)n1-c1ccc(F)cc1)N(C)C 32691325 BIYLALZCFPIRPL-OAHLLOKOSA-N 491.430 5.547 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)Cn1c(COc2ccc3ccccc3c2)nc2ccccc21 32888239 ZZJRAYGUGJNWGJ-UHFFFAOYSA-N 494.551 5.374 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2C(=O)N(C)Cc2ccc(SC)cc2)cc1Cl 32966532 IFTLASFMKCJMNB-UHFFFAOYSA-N 485.005 5.360 0 40 JKAB COc1cccc(NC(=O)c2ccccc2NC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)c1 32995964 VGYLIZWYKDGIRN-ACCUITESSA-N 468.456 5.209 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2cc(-c3ccccc3)sc2c1=O 33278150 JXPLFGIQPWMYKL-UHFFFAOYSA-N 457.527 5.154 0 40 JKAB COc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCc1ccccc1F 33663430 VWYJUOCERSTVNJ-UHFFFAOYSA-N 452.389 5.583 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccc3)N[C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 33718413 YCPLRWIUWVTTQW-OUYGKKDFSA-N 463.624 8.131 0 40 JKAB CCOc1cc(CO)cc(I)c1OCc1ccc(Cl)c(Cl)c1 34772876 NXVXHSJXQUJAQI-UHFFFAOYSA-N 453.103 5.068 0 40 JKAB C[C@@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)N3CCN(c4cnccn4)CC3)c2C1 40050002 YKVXTDYEUWNDTH-GKYQZKGUSA-N 475.596 5.110 0 40 JKAB COc1ccc(CN2C(=O)C(O)=C(c3ccc(OC)cc3)[C@H]2c2ccccc2Br)cc1 40485393 JWMPGOVYQROAMJ-HSZRJFAPSA-N 480.358 5.519 0 40 JKAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1 57222729 CFZOFLMQOFSHMU-UHFFFAOYSA-N 485.628 5.345 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)nn12 57316984 VEYHLZAABCRYPL-ZRDIBKRKSA-N 489.988 6.289 0 40 JKAB CC(C)COC[C@H](NC(=O)c1cc(Br)c(Br)s1)c1ccco1 58217786 IENGOTUHQVRYPW-NSHDSACASA-N 451.180 5.010 0 40 JKAB O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1 59422074 JPWHWZZYWARZMZ-MTJSOVHGSA-N 458.728 6.570 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(OCc2cscn2)cc1 62733079 PVQQSHBKILYLIS-UHFFFAOYSA-N 484.625 5.297 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)[nH]n2)cc1 72331235 BXIGHIZMDLUWJG-UHFFFAOYSA-N 494.639 5.803 0 40 JKAB CC(C)(C)c1cc([C@H]2SCC(=O)Nc3c2c(O)nn3C2CCSCC2)cc(C(C)(C)C)c1O 96116663 MDDVJEKMXOFJDH-OAQYLSRUSA-N 489.707 5.732 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 100503897 LDPWTLWMBAJVOW-SAZLYLDSSA-N 482.377 5.873 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)cc1 102654470 LPQGYJKYATYEGO-CEMLEFRQSA-N 492.497 6.031 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 102727530 IEDYHFDKIHVILF-UODIDJSMSA-N 456.542 5.307 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)C1C[C@@H]2CCC[C@@H](C1)C2=O 103137791 JGCBXYBZVQYVKP-PNLZDCPESA-N 459.464 5.324 0 40 JKAB CC(C)(C)c1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc(C(C)(C)C)c1O 106712323 ULLMCPYFEBNIQS-NDENLUEZSA-N 492.468 7.531 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)c3)nn12 108138707 ZKLYYXHSXWGMHV-BQYQJAHWSA-N 488.400 5.691 0 40 JKAB CCOC(=O)O[C@@H]1C=C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 123238339 YSDCEXZYULIZJJ-MTWWYAHWSA-N 458.727 8.425 0 40 JKAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1ccc(Br)c(Cl)c1 138864203 KNSQHKQHIIDLAF-UHFFFAOYSA-N 495.584 5.750 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1cc(-c2ccccc2Cl)nc2ccccc12 197483852 CUEYKCXNYWNPJO-GDLZYMKVSA-N 477.947 7.336 0 40 JKAB CCCCC/C=C/C/C=C\C[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 199013560 OQMAKWGYQLJJIA-PXYDZMPKSA-N 491.713 6.434 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2cccc(Cl)c2)cc1 216321242 DJLPZQYKNVJTOJ-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccc(C)cc1 222495661 JSNAIMZAIYQZNL-VWLOTQADSA-N 464.606 5.002 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 222736453 KAMDZARKBZRLFY-JOCHJYFZSA-N 465.421 5.321 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)NCc2ccc3ccccc3c2)cc1)S(C)(=O)=O 222766978 RMCJVROYYDOHSJ-UHFFFAOYSA-N 458.583 5.044 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1C1CCCCC1 223108394 ADJXQSDTTUJAEY-DHIUTWEWSA-N 481.463 5.940 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223123179 MMMLPNQBMXGIBT-HSZRJFAPSA-N 456.630 5.583 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1C 223145069 XNDWGHQGJIPMOF-RBUKOAKNSA-N 491.495 5.323 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223280436 YSBDJYSBKPIRGD-INIZCTEOSA-N 485.452 5.699 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1 223348143 HEQJGVWKQFXHDP-SVEHJYQDSA-N 486.656 5.545 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1Cl 223403047 CXIUUGDEQVLMCB-JWQCQUIFSA-N 460.002 6.476 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223411697 DWUFXEFTVBMKSO-MRXNPFEDSA-N 485.839 5.668 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223413284 ZXSHBSINVADIRI-FTJBHMTQSA-N 469.614 5.065 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 223418083 OMBPNXFYLAFBSI-XMMPIXPASA-N 469.412 6.036 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 223531931 FZMFJQOLNMQIMX-NRFANRHFSA-N 465.421 5.267 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)cc1 223552889 XUBZJMMMKHPFEC-LOSJGSFVSA-N 456.571 5.308 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223831486 AAZISLUCXUJRSU-LJQANCHMSA-N 459.055 5.358 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223937183 GPTPLIVKFRMDED-QGZVFWFLSA-N 463.405 5.157 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224023987 FKLFPIOHHHNYFN-RUZDIDTESA-N 498.664 5.149 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1C 224153150 PJYXRDAYSKMRHX-MHZLTWQESA-N 472.629 5.157 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2SC)cc1COc1ccc(-c2ccccc2)cc1 224223045 RSCXCASCEANIEX-UHFFFAOYSA-N 455.579 6.915 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)c1 224313506 DUNSZFYZHBOGEJ-SVBPBHIXSA-N 452.627 6.283 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 224325654 RJOXXZIQJRNYBC-NRFANRHFSA-N 497.850 5.892 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224393057 KPFIMDHNCRJMMQ-GOTSBHOMSA-N 466.944 5.981 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224413523 HYEQFYHLVWPCHE-SFHVURJKSA-N 479.448 5.685 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 224476868 HCKBCTGERUMULW-LJQANCHMSA-N 476.231 5.786 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 224576208 DGHZAKJRAJRXGG-MHZLTWQESA-N 490.669 5.344 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3OC)o2)cc1 224589362 QQJULUIZTAHHSQ-LOSJGSFVSA-N 485.565 5.314 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1Br 224657068 HZLULOSKZDSEDQ-GOSISDBHSA-N 489.454 5.069 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 224675954 ONUUMCURPKBONQ-OAHLLOKOSA-N 483.859 5.137 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)cc1 224733360 ORQXRWDKGGKZSP-JOCHJYFZSA-N 452.664 5.403 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 224790983 UOUGUTGCXYSEIA-SFHVURJKSA-N 493.500 6.093 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224816818 QFWKQIWRGTZECW-SSEXGKCCSA-N 482.668 5.853 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(I)cc3)o2)cc1 224908606 QHWKDZWQYPLUHH-UHFFFAOYSA-N 496.304 5.874 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1Cl 224951289 ODMUDMWSEIGFSU-XZOQPEGZSA-N 461.978 5.106 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1c(Cl)cccc1Cl 225128931 DBAZKQYNKLUAJY-XMMPIXPASA-N 475.460 6.101 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225410040 OYASYHRYXHFIGR-LJAQVGFWSA-N 486.631 5.766 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 225559300 UCPORVKFJJKETL-WZONZLPQSA-N 479.061 5.743 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 225862950 QIRFRIWNWRFSFN-QFIPXVFZSA-N 478.658 5.754 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12 225936146 FIZUVQRXNHYMLL-UHFFFAOYSA-N 457.573 7.016 0 40 JKAB C[C@H](C(=O)OCCCCCC(=O)OCCCCCC(=O)O)c1ccc(C(=O)c2ccccc2)s1 253605732 BFLSQJHRKHJBLT-IBGZPJMESA-N 488.602 5.374 0 40 JKAB Cc1nc(-c2ccccc2F)sc1C(=O)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257238155 HJUUPORUUYRZCY-IBGZPJMESA-N 461.562 5.856 0 40 JKAB CCOc1ccccc1-c1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)[nH]n1 257276518 NUBZEDLDYTWMCN-QHCPKHFHSA-N 460.509 5.171 0 40 JKAB O=C(O)c1sc([C@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1COc1ccccc1Cl 257306191 STFWLMOMFGRAPC-GOSISDBHSA-N 491.396 5.633 0 40 JKAB Cc1cccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccc5ccncc5c3)C4)CCOCC2)c1 257311145 UIENQLDFDBLJSD-NSOVKSMOSA-N 454.614 5.604 0 40 JKAB CC1(C(=O)N2CCC(c3cccc(Cc4ccccc4)n3)CC2)CCN(C(=O)C2CCCC2)CC1 257317260 VJAQLYMHRHNGQX-UHFFFAOYSA-N 473.661 5.197 0 40 JKAB Cc1ccc(C)n1-n1c(CCCN2C[C@@H](C)C[C@@H](C)C2)nnc1CCCN1[C@H](C)CCC[C@H]1C 260572357 OOEVQRCUPGNGNF-UEQSERJNSA-N 468.734 5.114 0 40 JKAB CC(C)(C)OC(=O)N1Cc2sc(Br)nc2C2(CCN(Cc3ccccc3)CC2)C1 306137074 QKXCKHKLHGSENZ-UHFFFAOYSA-N 478.456 5.190 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4Cl)C3=O)cc2)cc1 408526776 CILCEPHLCCNNEW-UUYOSTAYSA-N 469.990 7.175 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc2C)c(C)c1 408547268 YBHMHPMCTJIOQL-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 408584962 XFBOEBSOKROOBO-KRWDZBQOSA-N 492.984 5.030 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)c2cc(Cl)ccc2C)cc1 408619329 LRPJVOQSXJAQNW-OAQYLSRUSA-N 485.049 5.290 0 40 JKAB CCOc1ccc(Cl)cc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)n1CC)C(=O)O 408634877 XNUYOOGLZPCEJP-PDGQHHTCSA-N 464.374 5.888 0 40 JKAB C[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)C(=O)c1ccccc1 408637381 JOCYGHLQXQJCEY-REWPJTCUSA-N 479.532 5.800 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(F)cc3)cc2)c1 408646410 OAPYAOKNAFUZGB-UHFFFAOYSA-N 464.493 5.135 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408649316 XRNRGPIRUZOCJP-INIZCTEOSA-N 463.361 5.332 0 40 JKAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Cl 408662455 ITGYXLOVRWPXQX-UHFFFAOYSA-N 466.921 5.341 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Br)cc2)c2ccccc2F)cc1 408685169 OWMHSJUSRHWKER-JOCHJYFZSA-N 461.352 5.685 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2cccc(Cl)c2)cc1C 408693996 GRSUMXORZPBKLE-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB O=C(COC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1 408698512 QKRMRXZKFJSYDD-UHFFFAOYSA-N 486.742 5.934 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccc(-c3ccccc3)cc2)s1)c1ccc(F)cc1 408832136 PZNLDVQFXJHAIS-UHFFFAOYSA-N 450.538 7.536 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1cccc(F)c1 408902847 MCEUOCJSPHGORR-XKZIYDEJSA-N 480.948 5.227 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)c1 408937451 QRGYURJLJTUHLE-RGVLZGJSSA-N 487.364 6.237 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)cc1 408959824 GKGZOYOCBMNVQR-UCQKPKSFSA-N 459.523 5.509 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 408999929 UOQBMYFMUKILTE-VWLOTQADSA-N 484.577 5.423 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)Cc2ccc(Cl)cc2Cl)cc1 409056248 GDBJTZXLICMXSQ-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccc2ccccc2c1 409090842 PAAPMYDWZMVZQU-JLPGSUDCSA-N 472.610 5.818 0 40 JKAB Cc1cccc(NCc2cc(Br)ccc2OCc2ccc(Br)cc2)c1 409110343 UUTGHNCEOAVWEL-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409137657 XRNDCRDYDOANDM-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1CCCc1ccccc1 409138814 IJXWUHKCNRHTIC-JJIBRWJFSA-N 463.986 6.588 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(Br)cc1OC 409149445 GJCIVAHCLXLIHW-SFHVURJKSA-N 484.799 5.317 0 40 JKAB CC[C@@H](OC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1)C(=O)c1ccccc1 409180709 USALFZIUVDXOHJ-OAQYLSRUSA-N 482.319 5.612 0 40 JKAB CCC(=O)Nc1cc(OC)c(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1Cl 409184504 XSNDHTPPRHDAKT-UHFFFAOYSA-N 451.906 5.404 0 40 JKAB Cc1c(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1 409194120 MZTSRRIDDACSAC-ZVHZXABRSA-N 493.415 7.546 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 409227877 SHYKYWVMBLYGSA-NSHDSACASA-N 482.216 5.340 0 40 JKAB Cc1ccc(Cn2cc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)c3ccccc32)cc1 409246757 AZIUJJZOHFJUSF-DHRITJCHSA-N 499.567 5.812 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccc(C)c(Cl)c3)C2=O)cc1 409253597 ZZMNSANUKVZADM-FYJGNVAPSA-N 481.961 5.123 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1 409320287 PULMFXRBMYPJDT-UHFFFAOYSA-N 458.967 5.154 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C 409357677 CBRBWSMVKBXJAB-UHFFFAOYSA-N 499.464 6.217 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(C(F)(F)F)cc1)c1cn(CCC(C)C)c3cccc(c13)N2 524733989 KOBVTZKCADBPFP-HSZRJFAPSA-N 481.518 5.906 0 40 JKAB CN1CCCCCCCN(C(=O)CCC2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584091 LWYCKRJARWEAFC-VPUSJEBWSA-N 468.682 6.212 0 40 JKAB CN1CCCCCCCN(C(=O)Cc2ccccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584336 MUPNQFBGTSQZEB-VPUSJEBWSA-N 480.624 5.623 0 40 JKAB Fc1ccc(C(CCCNC[C@H]2CCc3[nH]c4ccc(F)cc4c3C2)c2ccc(F)cc2)cc1 1775953410 OCZIMUMAPGQEBH-IBGZPJMESA-N 462.559 6.892 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CN3CCC[C@H]3Cc3c(C(=O)O)sc4ccccc34)n2)cc1 2037873630 OAPKBSLUOIAQHR-SFHVURJKSA-N 491.638 5.677 0 40 JKAB CC(=O)N1CCCCCCCN(Cc2ccccc2F)Cc2cc(Nc3ccccn3)ccc21 2037931541 DSBRSSGOVJSMEN-UHFFFAOYSA-N 460.597 6.284 0 40 JKAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(C(=O)Nc3ccccc3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242578 AWODFAQGQMGXGL-PJTSNVSCSA-N 467.573 5.302 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1)c1ccccc1 667115 GQVXTDAOTDOUDI-UHFFFAOYSA-N 451.309 6.758 0 40 JKAB CCc1ccccc1NC(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 673978 XZDQQVCDCHPCPX-ZFWWWQNUSA-N 499.356 6.182 0 40 JKAB CC1=NN(c2ccc(C)cc2C)C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 809201 UDAVJHQMROFWRQ-LFVJCYFKSA-N 474.586 5.131 0 40 JKAB CSc1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 848526 DXOCBKCJNJSMEW-UHFFFAOYSA-N 452.845 5.636 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)cc2c1 884434 HXKNZTJBELQKGH-UHFFFAOYSA-N 451.592 5.690 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3ccc(F)cc23)c(OC)c1 922159 PLEWCUDZLGMBDG-UHFFFAOYSA-N 467.497 5.323 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccc(F)cc1F 996118 WOKGIECFDBYFPM-UHFFFAOYSA-N 456.905 5.597 0 40 JKAB Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 1331608 KXUMPRNWJYJZDE-SANMLTNESA-N 474.651 5.747 0 40 JKAB O=C(CSc1nc(COc2ccccc2)nc2sc3c(c12)CCCC3)NCc1cccs1 1339844 NMLOFVROCXSUID-UHFFFAOYSA-N 481.668 5.619 0 40 JKAB CCCCCCc1c(C)c2ccc(OCC(=O)c3c(C)n(C)c4ccc(OC)cc34)cc2oc1=O 2092554 JDEXKFZZZYBXHM-UHFFFAOYSA-N 475.585 6.295 0 40 JKAB biogenic CCCCOc1ccc2ccccc2c1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O 2095193 FJFSVXFUNXZDJM-SANMLTNESA-N 486.597 6.037 0 40 JKAB COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc4c(c3)OCO4)n2)cc1OC 2130066 DNZRXCDGBDMSHW-UHFFFAOYSA-N 495.535 5.102 0 40 JKAB biogenic CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 2145421 SOTNTYWIRSGEHR-UHFFFAOYSA-N 450.404 5.638 0 40 JKAB CCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)ccc1OCc1ccc(F)cc1 2177241 OQUJOVFHAKPMJE-NDEPHWFRSA-N 486.518 6.714 0 40 JKAB CCCCSc1nc2c(c(=O)n1Cc1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2 2254729 STQFEJROTSJYCL-UHFFFAOYSA-N 474.670 6.617 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccccc1F 2326625 VZLAPRWSNSGLAQ-UHFFFAOYSA-N 475.932 6.567 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(C(C)C)cc2)cc1OC 2336980 XYLPBLBLMBZSQR-NSOVKSMOSA-N 480.568 5.631 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc(-c2ccccc2Br)n[nH]1 2621294 JGSUYDAAXIYUQO-UHFFFAOYSA-N 459.413 5.154 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCc1ccc(F)cc1 2667618 YNQUVJWOYOMLTK-UHFFFAOYSA-N 474.528 6.600 0 40 JKAB biogenic Cc1cc(OC(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c(C(C)C)cc1Cl 2689833 XRRBLSBZCHWIJV-IBGZPJMESA-N 450.240 6.201 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)c3ccccc3n2)cc1 2740010 YQHWREBMZQRBJA-UHFFFAOYSA-N 471.582 5.592 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1ccc(OCC)c(OC)c1)Nc1ccccc1-2 2745180 MKXUXMHUFJODIR-JOCHJYFZSA-N 452.580 5.731 0 40 JKAB Clc1ccc(-c2ccnc3nc(SCc4c(Cl)cccc4Cl)nn23)c(Cl)c1 3110962 PHYQNNSQQFHJOT-UHFFFAOYSA-N 456.185 6.697 0 40 JKAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccc(Br)cc1F 3217042 ISLSARMRKXQNES-UHFFFAOYSA-N 469.266 5.192 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(F)cc1Cl 3329369 NKTIMCOWMPKIIQ-UHFFFAOYSA-N 472.847 5.551 0 40 JKAB COc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc4c(c3c2)CCCC4)cc1 3635720 SIUAOEQUPIZTJI-UHFFFAOYSA-N 467.587 5.622 0 40 JKAB COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)ccc1OCC(C)C 3636480 OXNHYHCUDKFWRL-VWLOTQADSA-N 494.613 5.124 0 40 JKAB COP(=O)(OC)/C(=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC=O 5763000 ZLAPORNFYHVNOP-NLRVBDNBSA-N 487.496 5.254 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)c1cccc2ccccc12 6348638 ZBNRQYFGILVJNG-SANMLTNESA-N 471.582 5.403 0 40 JKAB c1ccc2c(c1)-c1ccccc1[C@@H]1[C@H](c3ccc4ccccc4c3)[C@H](c3ccc4ccccc4c3)[C@@H]21 8383900 QYLYTMLNMITGTH-IYKITFJXSA-N 458.604 9.422 0 40 JKAB CCOc1ccc2ccccc2c1C(c1c(C)n(C)c2ccccc12)c1c(C)n(C)c2ccccc12 8397979 LTQOOAZHXPVFTH-UHFFFAOYSA-N 472.632 8.019 0 40 JKAB CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 8589779 DGICRVZVQQUJSF-UHFFFAOYSA-N 482.949 5.004 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl 8741456 RPZKIXBHQFTZEM-HSZRJFAPSA-N 452.385 6.519 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccc(C)cc3C)C2)nc2ccccc21 8752697 ZESPCHGMVOMEFP-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc2c3c(cccc13)CC2 8833284 GYZGOIIGQGFSEW-DHZHZOJOSA-N 493.415 7.032 0 40 JKAB O=C(CSc1nc(CC(=O)Nc2ccc(C(F)(F)F)cc2)cs1)Nc1ccc(Cl)cc1 8852475 NLKZZLKSBWKFKF-UHFFFAOYSA-N 485.940 5.727 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)N(Cc3sccc3C)[C@@H]3CCS(=O)(=O)C3)sc2c1 8917348 KVRLKXHUTRHPAT-CQSZACIVSA-N 454.038 5.063 0 40 JKAB Cc1cc(C)cc(NC(=O)c2c(C)c(-c3ccccc3)nc3c(C)cc(Br)cc23)c1 8919254 UJRKVJNKCDFJBC-UHFFFAOYSA-N 459.387 7.150 0 40 JKAB Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCc3ccccc3)cc2)cc1 8921303 VBCDBEBYRFVJGH-YTMVLYRLSA-N 466.968 7.161 0 40 JKAB CC1(C)Cc2c(c(-c3ccco3)nc3oc(C(=O)c4ccc(Br)cc4)c(N)c23)CO1 8934181 ABNYKYWHGOCPBS-UHFFFAOYSA-N 467.319 5.515 0 40 JKAB CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O 8951840 NJVHLJAPSJFFSB-VTUUROQVSA-N 454.695 6.972 0 40 JKAB biogenic CC1=C(CC(=O)Nc2ccc(O)cc2C)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 9051454 PDIDELCOKQYHJE-TVWGDTLXSA-N 461.558 5.934 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccccc3)n3nc(NC(=O)/C=C/c4ccccc4)nc3N2)cc1 9185288 FDTUOTKYSIAMSL-SZGCFXLWSA-N 451.530 5.085 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccccc3)n3nc(NC(=O)/C=C/c4ccccc4)nc3N2)cc1 9185289 FDTUOTKYSIAMSL-FOJUEZFPSA-N 451.530 5.085 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(OC)cc2)cc1 9215826 KNDLDPXLVYTZFD-XMMPIXPASA-N 475.928 5.252 0 40 JKAB CCc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(Cl)c2)cc1 9250227 BGLCNCDYKAQMSU-UHFFFAOYSA-N 453.995 5.897 0 40 JKAB COc1cccc2c1O[C@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3cc(C)ccc3C)C[C@H]21 9331190 ROEKFNGYBTZDBZ-JIPXPUAJSA-N 488.540 5.270 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)Nc1ncc(Cl)cc1Cl 9349167 SLCFIHMWVHJIIN-NSHDSACASA-N 451.379 5.855 0 40 JKAB CN(C)c1ccc([P@@](=O)(OCc2ccccc2)[C@H](O)c2c(Cl)cccc2Cl)cc1 9471650 UPSOUJSQIOIVKA-PZGXJGMVSA-N 450.302 5.871 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(F)c1)N(c1nc2ccc(F)cc2s1)C3=O 9510767 OWQQYJGRGQBFBY-OAQYLSRUSA-N 460.461 5.739 0 40 JKAB Cc1nc2scc(-c3ccccc3)c2c(=O)n1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 9514454 AEYVXFXZEDERHN-UHFFFAOYSA-N 453.951 5.015 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(NC[C@H]3CCCO3)s2)c2ccccc2)c1 9530762 VCIJIZIJQHQAMA-UYAOXDASSA-N 454.621 5.218 0 40 JKAB Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(C)n1Cc1cccs1 9645810 VRVIQNCMUYCXKH-UHFFFAOYSA-N 468.673 5.768 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c(C)n1C[C@H]1CCCO1 9662158 VWJVOJZIGQCEFT-OAQYLSRUSA-N 492.670 5.627 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9817579 UXSYLPYMUHIPCZ-MRXNPFEDSA-N 481.628 5.466 0 40 JKAB Cc1ccc(Nc2nc(NCC(=O)Nc3cccc(C)c3)nc(Nc3ccc(C)cc3)n2)cc1 9908049 SCLMPYAQMAQGAR-UHFFFAOYSA-N 453.550 5.335 0 40 JKAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C(C)C)cc2)c2sccc23)cc1 9970952 NDLHWOHQGWFMCG-UHFFFAOYSA-N 477.615 5.601 0 40 JKAB Cc1cc(C)c(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)c1C 10059538 MWVFNSAQNSHNHI-HHHXNRCGSA-N 482.407 6.234 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](Sc2nncn2C2CC2)c2ccccc2)sc2c1CC[C@H](C)C2 10214153 OLBASYBNCSIWEN-YCRPNKLZSA-N 496.658 5.448 0 40 JKAB COc1ccccc1N[C@@H](NC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 11027022 CAVYSPUIATUHGM-PKPZWWHKSA-N 460.616 5.511 0 40 JKAB CC(C)(C)c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1 12193094 CTEQVVGBWICFFQ-NOZRDPDXSA-N 461.403 6.989 0 40 JKAB CCOC(=O)C1=C(C)N2C(=NC3=C(C[C@@H](C)C/C3=C/c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)S1 12562445 FRVQCCCBFWYKDX-NKONQDHESA-N 492.591 6.987 0 40 JKAB COC(=O)c1ccc(CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCCC2)o1 12591717 LAWBVDCYBUUNCC-UHFFFAOYSA-N 453.608 6.420 0 40 JKAB O=C(c1ccccc1COc1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 12797194 UQSLHSMNJWGMJN-UHFFFAOYSA-N 457.961 5.430 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)C(C)(C)CC(C)(C)C)cc3N2)cc1 12846928 GSWKVEIUKGZVDY-IEBWSBKVSA-N 466.548 5.839 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1cccc2ccccc12 12870648 AWICXKIONMGJBP-DEOSSOPVSA-N 456.571 5.138 0 40 JKAB COc1cc2c(cc1NC(=O)CN(Cc1cccs1)C[C@@H]1CCCO1)oc1ccccc12 12885133 GKYGESKMPWSLSM-KRWDZBQOSA-N 450.560 5.276 0 40 JKAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccc2ccccc2c1 12889099 RYSJHNNQAQOJDK-INIZCTEOSA-N 491.440 5.425 0 40 JKAB COc1ccccc1NC(=O)c1cc(S[C@H](C(=O)NC2CC2)c2ccccc2)nc2ccccc12 12903128 LNYXUPGFNMKZCP-SANMLTNESA-N 483.593 5.608 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1cc(Cl)ccc1C)CC2 12987308 LAMPFNIZWWQPKY-XMMPIXPASA-N 456.995 5.313 0 40 JKAB CC[C@H](C)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1C 13098673 MKSVRJFFFSRXFU-KRWDZBQOSA-N 463.628 5.429 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2cccs2)o1 13497352 NGTVRHYOKGYNFG-HSZRJFAPSA-N 454.567 5.621 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 13498101 LFTLXVBPUVDKSQ-XMMPIXPASA-N 454.542 5.402 0 40 JKAB Cc1cc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498868 JWGPGPRRYSJHMU-HHHXNRCGSA-N 484.648 5.646 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499329 YRIXLPQYDQJXNS-RUZDIDTESA-N 474.609 5.140 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13500114 DJZCDQSUMZSGGP-QFIPXVFZSA-N 450.631 5.254 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500152 SBLLAVNZAOWSAY-QHCPKHFHSA-N 450.631 5.254 0 40 JKAB COc1ccc2c(c1)c(-c1csc(NC(=O)[C@H](C)c3ccc(CC(C)C)cc3)n1)c(C)n2C 13550524 JGYHMEVFOSFVET-QGZVFWFLSA-N 461.631 6.560 0 40 JKAB biogenic CCc1cccc(CC)c1NC(=O)C(=O)c1c(-c2ccc(OC)c(Cl)c2)cc2ccccn12 13609683 MOSJPQRAEPWCIY-UHFFFAOYSA-N 460.961 6.215 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 13634364 UPMJHWYNGDRMFR-TXEJJXNPSA-N 471.310 6.125 0 40 JKAB Cc1cc(OC[C@H](O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)c(C(C)C)cc1Cl 14200966 UGOANGDZVBWENS-OAHLLOKOSA-N 473.828 5.389 0 40 JKAB Cc1cc2nc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3C)oc2cc1C 14269378 BNGKBSIJIPBTQE-UHFFFAOYSA-N 473.554 5.318 0 40 JKAB CCc1cc(I)ccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1 14271112 DUQFOSDOAPRHCS-BJMVGYQFSA-N 470.763 5.033 0 40 JKAB O=C(c1cccc2c(Br)cccc12)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14277384 GJNCAHKNXISEOK-UHFFFAOYSA-N 485.250 5.260 0 40 JKAB CCCCOc1ccc(Br)cc1C(=O)Nc1ccc(I)cc1 14649225 VDQLJFYGPLEVDG-UHFFFAOYSA-N 474.136 5.485 0 40 JKAB CC(=O)c1cccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)c1 15860665 QLYVDDKZFWTXSZ-UHFFFAOYSA-N 489.597 6.514 0 40 JKAB COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(Cl)cc2)cc1OC 16227314 SMNWTYVPJVJFCM-QFIPXVFZSA-N 481.976 5.357 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 16490855 VHQVUXXOXDPBIM-UHFFFAOYSA-N 464.587 5.441 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(Cl)cc4)c3)nc2c1 16611129 FDDYRGWJQHRFLV-HNNXBMFYSA-N 463.990 6.789 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nccs2)ccc1OCCC(C)C 16741995 KNWJZLYWIRGJBY-QFIPXVFZSA-N 494.544 5.572 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2cccc(OC)c2)cc1 16954105 JGRWAWZMUCJVCA-UHFFFAOYSA-N 485.569 5.164 0 40 JKAB CC[C@H](C)c1cc(C(C)(C)C)cc(-n2nc3ccccc3n2)c1OS(=O)(=O)c1cccc(N)c1 17110462 HNSHBUZYRDUVRF-KRWDZBQOSA-N 478.618 5.581 0 40 JKAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c(Cl)c2)c1 17208115 JPPTWJXIECHEOE-UHFFFAOYSA-N 459.358 5.789 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3CCCOC)c(C)o2)cc1 17314947 NVSWNBLJKBEEKA-UHFFFAOYSA-N 465.575 5.087 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(CSc2ccccc2)cc1 19856069 FSRBDKSYFRXPOK-UHFFFAOYSA-N 480.655 5.796 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](CC(C)C)c3ccccc3)cc2)cc1OC 20037632 VVLXJRMPRIQRDJ-XMMPIXPASA-N 496.629 5.046 0 40 JKAB Cc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2nc(C)c(-c3ccccc3)c2n1 20502823 MLGWOMRLPFVZIX-UHFFFAOYSA-N 473.624 5.925 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cnc2scc(-c3ccccc3)n2c1=O 20767825 NBAPWDUJAVZIAS-UHFFFAOYSA-N 473.941 6.121 0 40 JKAB O=C1C[C@@H](c2cccc(Cl)c2)Cc2nc3nc(SCc4ccccc4Cl)nn3cc21 20796214 DCGGVXFNPPDAJU-HNNXBMFYSA-N 455.370 5.636 0 40 JKAB Cc1cc(C)c(NC(=O)CNC(=O)CSc2nc(C)nc3sc(-c4ccccc4)cc23)c(C)c1 21277200 JRLWSEHZESXLAH-UHFFFAOYSA-N 490.654 5.439 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430523 YVNNVUQGTQBQFA-AREMUKBSSA-N 464.631 5.383 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1 22535461 MRDBBVXCWRCHKG-XMMPIXPASA-N 478.658 5.031 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1 22574759 ARHBGEZBAKEBHV-INIZCTEOSA-N 464.953 5.614 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(Cc1ccccc1)C2 23153728 QZFBJIKYIXNOCD-UHFFFAOYSA-N 482.605 6.012 0 40 JKAB C[C@@H](NC(=S)Nc1ccc(Cl)cc1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182558 LKJLMICAFMPHBE-UZUQRXQVSA-N 489.085 5.779 0 40 JKAB Cc1ccc(C(=O)CCC(=O)N(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1C 23732625 DHLUYGDRQRWYLP-UHFFFAOYSA-N 451.998 5.440 0 40 JKAB Cn1c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)nc2ccccc21 25396893 OMGKSFWYRRRDTL-HHHXNRCGSA-N 476.605 6.197 0 40 JKAB COc1ccc([C@H](CNC(=O)c2oc3cc(C)cc(C)c3c2C)c2c[nH]c3ccccc23)cc1 27992128 IFERWROKCFJQKD-QHCPKHFHSA-N 452.554 6.410 0 40 JKAB O=C(N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@@H]1Cc2ccccc2S1 29956121 KIJZFULTOQTFPH-SFTDATJTSA-N 453.489 5.504 0 40 JKAB Cc1ccc(-c2nn(CN(C)Cc3ccc(Br)s3)c(=O)c3ccccc23)cc1 31732629 PPRWZZWFRSUHNC-UHFFFAOYSA-N 454.393 5.285 0 40 JKAB COc1cccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 31903663 HACBKVPRGCDVOZ-LJQANCHMSA-N 475.976 5.688 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)c2nc3ccccc3c(C(=O)O)c2C1 32642127 MUOOYQVUSIVKKB-RGHBXIHOSA-N 497.900 7.988 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1cccc(Cl)c1N1CCCC1 33389037 KWQYTBNQKAYYRR-DHZHZOJOSA-N 461.776 7.159 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)c3)nn12 34889603 LHIXYYSAHUJFAB-UHFFFAOYSA-N 491.429 5.157 0 40 JKAB CC1=C[C@@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1 35442669 OMCOOGRRVQREFU-GSDHBNRESA-N 486.664 5.054 0 40 JKAB biogenic,in-vitro Cc1ccccc1[C@H]1CC(c2ccccc2NS(=O)(=O)c2ccccc2)=NN1C(=O)c1ccccc1 35684005 WTPMNHPIBRKEIG-MUUNZHRXSA-N 495.604 5.787 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(O)cc3O)nnc2-c2c[nH]c3ccccc23)cc1 38172247 GXECJYNMIKQMFD-UHFFFAOYSA-N 486.553 5.201 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@@H](c1ccccc1)c1ccccc1C 38755778 DNXXAYLMYAWWCV-MHZLTWQESA-N 476.642 5.388 0 40 JKAB CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1cccs1)[C@]21C(=O)Nc2ccccc21 43726847 YPMQQNQXZRJTNB-DNHJLFCISA-N 496.632 5.727 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)CCNC(=O)CCC(=O)c2cccs2)c2ccc(C)cc2)cc1 49613033 YYQZUHGDGXMTGF-HHHXNRCGSA-N 477.582 5.002 0 40 JKAB COc1cc(/C=C(/c2nc3ccccc3[nH]2)c2nc3ccccc3s2)ccc1OCc1ccccc1 50647949 ZUTCIBXUXADJGE-XLNRJJMWSA-N 489.600 7.349 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)cc1F 57488094 LMVKOVAYKPHHQV-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C 58026314 PHZNSFBVQROAKQ-NRFANRHFSA-N 460.603 5.447 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](C(=O)O[C@H](C(=O)c3cccs3)c3cccs3)C2)cc1 65563365 PBUPUTXKPHNVJL-GCJKJVERSA-N 453.585 5.138 0 40 JKAB COCCOc1ccc(CNC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)cc1 71853380 AEPRSYOIFBXSIB-UHFFFAOYSA-N 487.478 5.305 0 40 JKAB C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc2c(c1)OCO2)CC(=O)O3 79188711 CINYCWKQJMPHMI-NIELWKLTSA-N 492.524 5.044 0 40 JKAB CC1(C)O[C@H](CC(O)(c2ccccc2)c2ccccc2)[C@@H](CC(O)(c2ccccc2)c2ccccc2)O1 88462789 RNSJHECWLNVNFE-LOYHVIPDSA-N 494.631 6.159 0 40 JKAB COc1cc([C@H]2CC(=O)Oc3ccc4c(C)cc(=O)oc4c32)ccc1OCCc1ccccc1 96222744 IMNOMQXASNASMB-OAQYLSRUSA-N 456.494 5.173 0 40 JKAB biogenic Cc1ccc(-c2nc(-c3ccccc3)c(N)n2-c2sc(-c3ccccc3)nc2-c2ccccc2)cc1 96346140 ACBXUWNWFIZZHD-UHFFFAOYSA-N 484.628 7.887 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(O)=C2[C@H]1c1ccc(C)cc1 100429337 WOXPALOAWSUJRX-OOOSNSGVSA-N 492.663 8.434 0 40 JKAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 100496661 GXUHEPJLCPFTAK-VSKRKVRLSA-N 469.324 5.053 0 40 JKAB CCCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC 106691395 MHYMKLDWEJQOSA-UNOMPAQXSA-N 494.382 6.012 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCc1ccc(Cl)cc1Cl 106971710 VSNLWVLXBMYXLO-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB CCc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3o2)cc1 109023075 RHRUKZSLUVNTTO-UHFFFAOYSA-N 453.454 6.478 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(C)c(C)c3)cc2)cc1 138709436 JULGIPKIIPUGHG-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB COc1cc2cc(Oc3ccc(NC(=O)Nc4ccc(F)c(F)c4)c(F)c3)cnc2cc1OC 215760423 JQARGNHTKXGCAK-UHFFFAOYSA-N 469.419 6.106 0 40 JKAB COC(=O)c1cn(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c2ccccc12 222595163 QNLCORUCRUWFJV-UHFFFAOYSA-N 496.972 5.187 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 222788055 SGZSWSNYYFNKFH-QHCPKHFHSA-N 487.427 5.857 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 222825836 CMGWUEGQWULEMX-INIZCTEOSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(C)cc1 223178522 QMAXGWGNRUCAOX-UXHICEINSA-N 489.454 5.249 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 223227917 ACPQDUANNXPXCG-HHHXNRCGSA-N 490.669 5.013 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 223286792 IMHBJAZAAFELPI-SFHVURJKSA-N 481.489 6.118 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1C(C)C 223301313 AQJGAFRRYGMJPV-OAQYLSRUSA-N 494.657 6.036 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(OC)c2)cc1 223432650 SFZHDUKMMBNRBH-CLJLJLNGSA-N 470.598 5.062 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 223540105 FXVJUCKXQSIFCA-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 224156991 NIOXVYOURMYIHP-XMMPIXPASA-N 473.082 5.748 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 224273685 IETNLGKMBWDQFQ-FQEVSTJZSA-N 450.604 5.015 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 224326661 HOZASQUYWLXWMQ-SXOMAYOGSA-N 467.642 5.683 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC2CCCC2)cc1 224443367 IGCFEBPGGBXNLO-RUZDIDTESA-N 489.487 6.355 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 224594616 SSNPOKZPNDARCW-VWLOTQADSA-N 454.680 5.425 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccs3)cc2)cc1 224726537 PYEXKBURDCHTJC-DNQXCXABSA-N 459.596 6.121 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224779641 XLBOZSCUEDLKMO-UHFFFAOYSA-N 472.994 5.038 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 224814607 ZNRIKLHOGPBXGF-INIZCTEOSA-N 453.435 5.419 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C)c2C)cc1 224865031 CKKXCQUQNIOSRK-UHFFFAOYSA-N 492.519 5.344 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1C 224920863 YCCOLNBRWDGJEF-LJQANCHMSA-N 491.459 5.855 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224942270 RBADEMXKHFHBPN-UHFFFAOYSA-N 467.750 6.985 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(CC)cc1Br 225154716 WAFVTAAODXBBMV-QFIPXVFZSA-N 489.454 5.032 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 225292337 AHGIDQAXHXTIHL-RUZDIDTESA-N 489.487 6.491 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225303825 ADCQFYVFQYQAHJ-DLBZAZTESA-N 499.866 5.974 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 225309581 XWXKLGJRUVQDTE-WJOKGBTCSA-N 498.711 6.607 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 225349886 NMNOCKARNOVDDH-MSOLQXFVSA-N 463.043 5.163 0 40 JKAB FC(F)(F)c1cc(NC(=S)NCCSCc2c(Cl)cccc2Cl)ccc1Cl 225364591 YVXAMFRGKJDMEZ-UHFFFAOYSA-N 473.800 6.885 0 40 JKAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc(OC)c(C)c1 225552599 AIZNEQYLMRPPMF-JOCHJYFZSA-N 479.042 5.103 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 225614823 CRFRCWMQQHHTHQ-MRXNPFEDSA-N 453.435 5.418 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225625978 PKLTXWHQSLJRAX-FDDCHVKYSA-N 492.019 5.176 0 40 JKAB CC(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c1 225699694 VKGHBLQJBAJKAB-RRPNLBNLSA-N 483.641 5.619 0 40 JKAB Fc1cccc(C[n+]2cc(Br)cc(-c3nc4cc(-c5ccccc5)ccc4o3)c2)c1 226308129 JGGQHOLWWNPSTF-UHFFFAOYSA-N 460.326 6.399 0 40 JKAB O=C1c2cccc3c(-c4cc(-c5ccccc5)n(-c5ccccc5)n4)ccc(c23)C(=O)N1c1ccccc1 226794882 CJSCTTBHRDEAEY-UHFFFAOYSA-N 491.550 7.160 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 250994898 DYHBUOPBVJGQJU-IARJCGHTSA-N 450.626 7.667 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)o2)c1 257254258 KCIVLDUUCBGPCN-XMMPIXPASA-N 460.509 5.171 0 40 JKAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)C4(c5ccccc5F)CCOCC4)C3)n2)c1 257302120 SBPUXJSMIGXKOD-DEOSSOPVSA-N 472.604 5.574 0 40 JKAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257329859 XLUWYFYUCPXRGX-NRFANRHFSA-N 462.550 5.599 0 40 JKAB CCn1c(-c2ccc(Br)cc2)c(C)s/c1=N\C(=O)c1ccc(Br)cc1 408562456 PREXYQKYNWMPAF-QOCHGBHMSA-N 480.225 5.811 0 40 JKAB CCc1s/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(CC)c1-c1ccc(Cl)cc1 408563675 WLRNQIRJVLTCNH-BZZOAKBMSA-N 460.983 5.219 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2cccc(Cl)c2)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 408631960 BSHVFFMANMPPJE-BKUYFWCQSA-N 499.375 6.840 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C(=O)c1c(-c2ccccc2)cc2ccccn12 408637144 YNBSHKMYHBPAGJ-UHFFFAOYSA-N 466.924 6.873 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Br)cc1Cl)Nc1ccc(Cl)cc1 408664858 KXMJOLWWADDHDL-UHFFFAOYSA-N 488.165 5.047 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3c(C)cccc3C)nn2-c2ccc(Cl)c(Cl)c2)c1 408698887 SQIHGMIDALHDHL-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1cccc(C(=O)Nc3cccc(Br)c3)c1)C2=O 408722246 SCBHVFYQZVHEAL-FDDCHVKYSA-N 455.352 5.017 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Br)s2)C1=O)Nc1cccc(C(F)(F)F)c1 408865066 BJSOSDLYDSRRRG-GHXNOFRVSA-N 491.310 5.204 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)SCc3ccccc3)cc2)cc1C 408921056 RKAVEVOXWZXVLH-LJQANCHMSA-N 454.617 5.365 0 40 JKAB Cc1ccc(COc2ccc([C@@H]3Nc4ccc(C(=O)O)cc4[C@@H]4c5ccccc5C[C@@H]43)cc2)cc1 408989917 JJYLZWJAVYPGBJ-BKHJTQGXSA-N 461.561 6.743 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc23)C1=O 409108887 WUPVEWOBOUIROX-FYJGNVAPSA-N 468.372 6.238 0 40 JKAB Fc1cccc(COc2c(Cl)cc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)c1 409110891 ZJWBRWHJQKNUFK-UHFFFAOYSA-N 468.355 8.116 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1ccccc1 409146399 SPFNYBLQUVZBAV-XIEYBQDHSA-N 459.567 5.943 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409174381 RSFBLTYAAJWGJE-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(C(=O)O[C@@H](C(=O)c3ccc(C)cc3)c3ccccc3)cc2)cc1 409179038 MPXVAWLSOVBQHS-MUUNZHRXSA-N 463.533 6.337 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1N1C(=O)c2ccccc2C1=O 409180641 XOWGNKJTBPSOKJ-AREMUKBSSA-N 495.918 5.922 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(Br)c3)o2)C(=O)N1c1ccc(Cl)cc1 409188303 GBUAIWBLZMCKCS-WOJGMQOQSA-N 460.736 6.603 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)ccc1OC(=O)c1ccco1 409191056 RUQXXZCYFCZBKE-SXGWCWSVSA-N 458.253 5.159 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OCc3ccccc3)C2=O)c1 409229974 AKCWCYNFJOWSFP-HYARGMPZSA-N 477.358 5.429 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)C2=O)c1 409237713 LDFNGXYFILLAHW-WSDLNYQXSA-N 467.352 5.974 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(Br)cc1F 409366479 SKEIIWPSCOWELD-UHFFFAOYSA-N 493.402 5.126 0 40 JKAB COc1ccccc1-c1c(C)oc2c3c(ccc2c1=O)OC(=O)C[C@@H]3c1ccc(SC)cc1 524730065 UEPMIWRRWNSFDU-HXUWFJFHSA-N 458.535 5.940 0 40 JKAB biogenic CCOc1ccccc1CC[C@@H]1O[C@@H]2c3c(C)ccc(C(C)C)c3OC(C)(C)[C@H]2C[C@@H]1C(=O)O 585265030 RUBXRFAIBJIQFG-MKKLIPOPSA-N 466.618 6.468 0 40 JKAB COc1cc(CCc2nc(C(C)C)c(-c3cccc(Cl)c3)cc2C(=O)O)cc(OC)c1OC 585265484 REKJLBJIFRIEHT-UHFFFAOYSA-N 469.965 6.035 0 40 JKAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccccc3)ccc2O1 585266589 FBYQLECGHIQYTC-HHHXNRCGSA-N 481.951 5.533 0 40 JKAB CN(CCc1ccccc1)c1ncc(C(=O)N(CC(=O)O)CC2CCCCC2)c(C2CCCCC2)n1 585266648 FXJDFDZXVRCZBJ-UHFFFAOYSA-N 492.664 5.310 0 40 JKAB COc1ccccc1CN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1cccc(Cl)c1)O2 585267518 PATBMXCTGJIARY-NDEPHWFRSA-N 493.987 5.402 0 40 JKAB O=C(c1cc[nH]n1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1 643570616 LCBJDYUAQMPMBU-UHFFFAOYSA-N 490.623 5.079 0 40 JKAB COc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)cc1 643580493 YHZLPNSLLHGHJC-VWLOTQADSA-N 492.660 5.254 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(CCC(=O)N(CCO)Cc4ccccc4)ccc3O2)cc1 2037874792 BTVSHVNNELVBRU-HKBQPEDESA-N 471.641 5.700 0 40 JKAB Cn1c(SCC(=O)N(c2ccccc2)c2ccc3ccccc3c2)nnc1-c1ccc(O)cc1 649393 FVVKFCSENAAYTE-UHFFFAOYSA-N 466.566 5.798 0 40 JKAB O=C(NCc1ccccc1)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 673743 QPDJGJMQLRHQFQ-JKSUJKDBSA-N 479.300 5.236 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC4CCCCC4)c(Cl)c3N2)cc1 866959 SYPVEUREICQVLF-HOTGVXAUSA-N 456.896 5.268 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2cccnc2)cc1 876567 SSLCZIUGYPFMOR-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB CCOc1cc(NC(=O)c2c(OC)cccc2OC)c(OCC)cc1NC(=O)c1cccs1 881402 LKRGZKOXVWWHPY-UHFFFAOYSA-N 470.547 5.067 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCCc3ccccc3)cc2c1 884599 WUDVYCUOKSZJAB-UHFFFAOYSA-N 461.656 5.326 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(CNc2ccc(C)cc2C)n1-c1ccccc1 887786 IYGVAMFZOIEXLY-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn2c1N[C@@H](c1ccc(C)cc1)C[C@H]2C(F)F 900741 YJZGDVGPSYQXCM-CTNGQTDRSA-N 468.548 6.113 0 40 JKAB CC(C)(C)c1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1 901547 CLLQYRPRELYSCE-UHFFFAOYSA-N 451.539 6.252 0 40 JKAB O=C(COc1ccc(Br)cc1Br)Nc1cccc(C(F)(F)F)c1 943254 SMTKIJPVDKCONV-UHFFFAOYSA-N 453.052 5.248 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(Cc1ccc(C)cc1)C(=O)c1cnccn1 1331940 GBKQQFSGUHEGKT-MHZLTWQESA-N 498.558 5.345 0 40 JKAB C[C@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)Nc5cccc(F)c5)nnc4c23)C1 1339655 ZYFCLERHLUMUIC-LBPRGKRZSA-N 467.595 5.211 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccc(Br)cc3)cc2c1 1359567 OVKDSXZHLUUAEY-UHFFFAOYSA-N 465.347 5.343 0 40 JKAB O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1ccc(Oc2ccccc2)cc1 1746105 FEEQZGJCRIWDRE-UHFFFAOYSA-N 464.546 7.647 0 40 JKAB CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 1774166 YZHYKFNPTLVEIC-UHFFFAOYSA-N 464.709 6.436 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1 1864005 DXRPOHKSAGPRSV-XBXARRHUSA-N 487.770 7.424 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 1954097 WTFONCMQFOVUJH-UHFFFAOYSA-N 492.790 5.810 0 40 JKAB O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1ccc(-c2ccccc2)cc1 2026523 RTXQOZOIRAJCIS-UHFFFAOYSA-N 482.346 6.334 0 40 JKAB CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 2108042 HBFIYIAJGVUIPX-CQIRGRCRSA-N 495.616 5.019 0 40 JKAB FC(F)(F)c1cc(-c2ccccc2)nc2c(-c3ccccc3)c(-c3cccc(Br)c3)nn12 2116430 HYQRLIZWOKEGQP-UHFFFAOYSA-N 494.314 7.512 0 40 JKAB CCCCOC(=O)c1ccc(N2COc3ccc4c(-c5ccc(OC)cc5)cc(=O)oc4c3C2)cc1 2118892 CPSVPQROKSNMIZ-UHFFFAOYSA-N 485.536 5.782 0 40 JKAB biogenic O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2o1 2120730 LFDSOMDGEINFND-UHFFFAOYSA-N 464.395 6.164 0 40 JKAB biogenic Cc1cc(Br)cc(Br)c1OC(=O)C(c1ccccc1)c1ccccc1 2134615 FGJMVKHFWUVORG-UHFFFAOYSA-N 460.165 6.258 0 40 JKAB COc1cccc([C@H]2Nc3ccc(C)cc3[C@@H](OC(C)=O)C2(C)C)c1OCc1ccccc1F 2138585 IOPUZSYEEGJICE-KAYWLYCHSA-N 463.549 6.519 0 40 JKAB COc1ccc(OC)c([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2N=CNC2=N3)c1 2209469 ABPXDZGVNJHGIP-DQEYMECFSA-N 490.922 5.301 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cccc(OCc5ccccc5)c4)c3)oc2c1 2302558 UDEHDOHVACTWDS-UHFFFAOYSA-N 468.940 7.288 0 40 JKAB CCOc1ccc(-n2c(SC[C@H]3CCCCO3)nc3sc4c(c3c2=O)CCCC4)cc1 2322926 DWRGKRFJBARQFT-GOSISDBHSA-N 456.633 5.386 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=S)Nc2ccc(C)cc2)CCCC3)cc1 2331606 OWBHBFZTJMEVQK-UHFFFAOYSA-N 491.660 7.516 0 40 JKAB O=c1/c(=C/c2ccc(Cl)cc2Cl)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 2376022 CAEQHIKXOATCBF-JUTHHCEFSA-N 495.456 5.687 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(c1nc(C)cs1)C3=O 2409966 ZTMJDUORZPSMGI-GOSISDBHSA-N 467.344 5.379 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(F)c(F)c2)n1-c1ccc(Cl)cc1 2453977 DHWFIILMZMWLPC-UHFFFAOYSA-N 486.931 5.605 0 40 JKAB COc1ccc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)C(C)C)cc1 2626546 ORTKEOPSCJPBLJ-VWLOTQADSA-N 485.609 5.879 0 40 JKAB CCOc1ccc2nc(SCCCCSc3nc4ccc(OCC)cc4s3)sc2c1 2665579 XWWQBOMICOSSEB-UHFFFAOYSA-N 476.714 7.368 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4F)n2)Cc2cccc(C)c2O3)cc1 2693919 QFZNSAYNPGRNAY-UHFFFAOYSA-N 471.557 6.327 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)N4CCCc5ccccc54)n2)Cc2cccc(C)c2O3)cc1 2693927 LFKUCNPAMKZCBJ-UHFFFAOYSA-N 493.632 6.528 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCC(=O)c2ccc(Cl)cc2)cc1 2721838 YKKOHRUBAMCGFI-UHFFFAOYSA-N 473.959 5.704 0 40 JKAB aggregator Cc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)c(Cl)c2-c2ccc(Cl)c(Cl)c2)cc1C 2733541 CDXNTLPVIWUMIL-UHFFFAOYSA-N 496.652 9.090 0 40 JKAB CCc1ccc(-c2nc(NC(=S)NC(=O)c3ccc(Br)cc3)sc2C)cc1 2765658 ROQAADINZLAKPB-UHFFFAOYSA-N 460.422 5.570 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)ccc1OC(=O)c1ccccc1Cl 2976708 VZMFZILGGCFNBM-XDHOZWIPSA-N 451.837 5.051 0 40 JKAB O=C1S/C(=C/c2ccccc2Cl)C(=O)N1CNc1ccc(I)cc1 3131950 AACAARQHGCCTJT-OQLLNIDSSA-N 470.719 5.051 0 40 JKAB O=C(Nc1ccc(C(OC(=O)c2cccs2)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1 3198092 TZVRFCBFNJRENX-UHFFFAOYSA-N 479.423 6.239 0 40 JKAB O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1c2ccccc2Sc2ccccc21 3217411 VCCYFNVDBMVBDL-UHFFFAOYSA-N 476.554 6.070 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 3267251 ARPVFTMEVZZHKO-UHFFFAOYSA-N 461.612 5.365 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@H](C)CCC[C@H]4C)c(Cl)c3n2)cc1 4181757 IDWNTVMRUVVKBJ-ZIAGYGMSSA-N 450.892 5.780 0 40 JKAB CN1C[C@H](c2ccc(Cl)cc2Cl)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 4489353 IDNZTPLNXDWVMR-WGURPXDASA-N 479.363 5.132 0 40 JKAB COc1cccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cc(Br)cc(C)c3n2)c1 8384139 DUGAGPPGORZLCQ-UHFFFAOYSA-N 490.353 6.021 0 40 JKAB COc1ccc([C@@H](Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc1OC 8385093 RQASZRFUOZOPKW-HSZRJFAPSA-N 463.559 5.824 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)/C=C/c3ccccc3)S(=O)(=O)c3ccc(C)cc3)cc12 8440002 ZWGFCZQLIHXDGV-LFIBNONCSA-N 489.549 5.272 0 40 JKAB Cc1cccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)c1 8752763 ILZMCUTZTNYIMK-QHCPKHFHSA-N 453.586 5.951 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1 8900008 RAAPWOPXNZHKLT-UHFFFAOYSA-N 476.576 7.713 0 40 JKAB COc1ccc([C@@]2(CCNC[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@H]34)CCOC(C)(C)C2)cc1 9008579 UFWINNDKPCZSNS-BPFKKLROSA-N 495.704 5.960 0 40 JKAB biogenic Nc1c(C(=O)NCc2ccccc2)sc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c12 9009566 DCSCINNNLCUVLG-UHFFFAOYSA-N 459.571 6.343 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 9086157 LUJATIZOWPVAAI-JOCHJYFZSA-N 484.452 6.616 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)Nc2ccccc2-c2ccccc2)c1 9125461 XOTLZTQJCFACNH-UHFFFAOYSA-N 486.593 5.748 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3cccc(C)c3)n2C)cc1 9167870 ZIKUWZDVTMKCOQ-RUZDIDTESA-N 497.624 5.269 0 40 JKAB COC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCc3ccc(Br)cc3)cc2O)cc1 9187793 HEYWEKNDRCYNBT-UHFFFAOYSA-N 495.329 5.703 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2Cl)cc1 9237085 XWTCRPIINLJVJX-VXKWHMMOSA-N 492.004 5.395 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc(Br)ccc4OC)cc3)nc2c1 9299717 IZZHWNBBODJRAF-OAHLLOKOSA-N 479.374 7.032 0 40 JKAB CCSC1=NC2(CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)N=C1c1ccc(OC)cc1 9300118 JTEYLLDNSUAWHI-UHFFFAOYSA-N 499.702 5.128 0 40 JKAB CC(C)[C@H]1C[C@](CCNC(=O)N2c3ccccc3Sc3ccccc32)(c2ccccc2)CCO1 9331263 JOGHRHDOWPDCGV-VAVYLYDRSA-N 472.654 7.162 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C(C)C)cc2)N2NC=NC2=N3)c(OC)c1 9345200 JJGBWEFTVBXQRK-NSOVKSMOSA-N 480.568 5.631 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)CCc4ccccc4)nn32)cc1 9346253 CGEULKKSVQPGTL-RPWUZVMVSA-N 487.991 5.658 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 9355441 IJHZMNZSUUJDND-ADXZGYQBSA-N 462.980 7.795 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OCc3ccccc3)cc2)o1 9424714 VZNCGAWSDMKPGG-LEAFIULHSA-N 470.956 7.063 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)oc2ccccc12)c1cccc(Cl)c1 9518364 JOMKAUPUGMKJSK-UHFFFAOYSA-N 474.822 6.489 0 40 JKAB COc1ccc(CCC(=O)Nc2c(C(=O)Nc3cc(OC)ccc3OC)oc3ccccc23)cc1 9518435 DXYPZXVEHJYHLW-UHFFFAOYSA-N 474.513 5.282 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)[nH]c(=O)c2c1C 9535963 BUBFDONQLIAAIM-YOEHRIQHSA-N 485.610 5.031 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1ccc(C(F)(F)F)cc1 9569428 UMUUBTSHCABEIU-UHFFFAOYSA-N 460.477 5.099 0 40 JKAB CCN(CC)C(=O)[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccccc1 9646402 XCHZDIVNMXGSKX-JOCHJYFZSA-N 461.566 5.170 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N[C@H](c1ccccc1)c1cccs1 9664530 GYNPZCNNXZRCLA-HXUWFJFHSA-N 452.630 5.401 0 40 JKAB O=C(CCNC(=O)Nc1ccccc1)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 9764993 FNUDOPCTOLAWGK-OAQYLSRUSA-N 460.965 5.281 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nnc(C4CC4)n3-c3ccccc3)n2)c(OC)c1 9949975 RWHCJRFQERCNSB-UHFFFAOYSA-N 493.614 5.016 0 40 JKAB Cc1csc(SCc2ccccc2C(=O)OCc2nc3scc(-c4ccco4)c3c(=O)[nH]2)n1 9958879 RNMXUWZRYRHZEB-UHFFFAOYSA-N 495.607 5.659 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1cccc(Br)c1 9968774 INTQPZRMPQNETG-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cccc(C)c4OC)cc3)nc2c1 10119741 BYFOEDKNPFXJGQ-UHFFFAOYSA-N 465.347 6.389 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)CSCc1ccccc1)CC2 11726260 HCYDAYSKERTTQY-SANMLTNESA-N 491.653 5.759 0 40 JKAB Cc1ccsc1[C@@H](C(=O)NC1CCCCC1)N(Cc1cccnc1)C(=O)Cc1cccs1 12478138 PJMAXWFGTUGPIS-QHCPKHFHSA-N 467.660 5.275 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 12537956 HRQPNPPERCHJAK-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB Cc1ccc(Sc2ccc(N[C@H](C)C(=O)Nc3cc(Cl)c(Cl)cc3Cl)cc2)cc1C 12543452 LAUJIZWVERYCKR-OAHLLOKOSA-N 479.860 7.854 0 40 JKAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)COc1ccc2ccccc2c1Br 12655068 UFAHQRWHHFURGY-UHFFFAOYSA-N 486.753 5.343 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)c1nnc(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)o1 12883267 OKRRMCVDMBDGEU-VOIUYBSRSA-N 473.529 6.546 0 40 JKAB FC(F)(F)c1cc(-c2cccc(Cl)c2)nc2c(Cl)c(-c3ccc(Cl)c(Cl)c3)nn12 12956927 AIXZLOHRNSIQST-UHFFFAOYSA-N 477.100 7.696 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc3c(c2)OCCCO3)cc1 12973905 FPOFKPISVXVFHL-QGZVFWFLSA-N 478.570 5.228 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C(C)C)cc2)cc1OC 13026742 XPFXHWXUXJGVRU-HHHXNRCGSA-N 490.600 5.867 0 40 JKAB Clc1ccc(-c2noc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@H]3CCCO3)n2)cc1 13117721 AGWIFHXGRIWLDV-GOSISDBHSA-N 488.400 5.773 0 40 JKAB O=C(Nc1ccccc1Cl)C(=Cc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1Cl 13145369 BFYBFNXYPYCASZ-UHFFFAOYSA-N 480.178 6.961 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13497613 RWBSVGVKUCTIED-XMMPIXPASA-N 452.576 5.034 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)cc1 13498019 ZSXGUKJKMYMDRH-AREMUKBSSA-N 480.605 5.267 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499585 RFYHCSNPVHPFMY-MUUNZHRXSA-N 498.675 5.856 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc(OCC)ccc2[nH]c1=O 13500750 MJBBFFQXXNDKBA-HSZRJFAPSA-N 494.665 5.273 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1ccccc1 13502113 XIQOYZVKKOXNNV-AREMUKBSSA-N 457.574 5.317 0 40 JKAB Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1F 13502620 ZDHMLGJIWQEFJH-UHFFFAOYSA-N 478.593 5.404 0 40 JKAB COc1ccc2nc(Cl)c(CN(Cc3ccc(OC)c(OC)c3)C(=O)c3ccccc3C)cc2c1 13561987 FGOUMPJUZQIINJ-UHFFFAOYSA-N 490.987 6.065 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13678515 GZDSARHAFQGJLJ-ZDUSSCGKSA-N 495.350 5.193 0 40 JKAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc(Cl)cc2)[C@@H]2CSCN21 13816611 RJGKIQRTYIVUHE-IPVQETTRSA-N 490.028 5.116 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2C(C)=C(C)C(=O)N2CCCOC(C)C)c1 13838434 XRSDYOXJLBOLIF-MHZLTWQESA-N 462.590 5.887 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 13882274 RXRSUVOXIXUHML-ORMMXULVSA-N 470.198 5.282 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)c1cccc(N2CCCC2=O)c1 14077710 DLWRPEIBNMSSHE-UHFFFAOYSA-N 450.564 5.145 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 14154696 JXCKBICYJKWPSE-UHFFFAOYSA-N 464.631 5.734 0 40 JKAB COc1cc(C)c(CN(C)C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)cc1OC 14199718 BLCIDTHZZFPRBI-UHFFFAOYSA-N 473.598 5.373 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cc(C)cc(C)c2O)cc2ccccc2c1Br 14269998 WOKFTOUKQAJMCL-UHFFFAOYSA-N 459.365 5.060 0 40 JKAB CCCC(=O)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1 14272060 CSFNVTQFHFRLJB-UHFFFAOYSA-N 454.187 6.227 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1 14275876 JKBCJXIXZSZLHW-UHFFFAOYSA-N 477.565 5.030 0 40 JKAB CC[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(OCCOc2ccccc2)cc1 14768210 IEWRDXNKACUIQT-GDLZYMKVSA-N 467.565 6.608 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1ccccc1C(=O)NCCc1ccccc1 14772367 KWUHNMGMTWESCW-UHFFFAOYSA-N 473.960 5.539 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)s1)Nc1ccc(Cl)cc1 15021571 QVOUFPIGTXSCAU-UHFFFAOYSA-N 460.795 5.808 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 15675938 YYOLNXZCSITGDM-QFIPXVFZSA-N 470.920 5.598 0 40 JKAB biogenic,in-vitro COc1ccc(OC)c(C(=O)c2oc3cc(NC(=O)c4ccc(C(C)(C)C)cc4)ccc3c2C)c1 15729419 ALOGEDYIXPWOQG-UHFFFAOYSA-N 471.553 6.539 0 40 JKAB biogenic CCCCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1Oc1ccc(Cl)cc1Cl 16044524 ZPIMMWDZVGIHSH-UHFFFAOYSA-N 473.422 5.945 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1nc2cc(Cl)c(C)cc2s1 16284227 FMCBLDASAVTBAK-ZZXKWVIFSA-N 496.839 5.556 0 40 JKAB O=C(CN(C1=NCCCCC1)c1cccc(C(F)(F)F)c1)c1ccc(Br)cc1 16768853 XQPMUIQARQAGDH-UHFFFAOYSA-N 453.302 6.130 0 40 JKAB Clc1ccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)cc1 16788867 OHKFEBBQXQDLIR-UHFFFAOYSA-N 456.796 6.643 0 40 JKAB Cc1ccccc1Nc1nc(N2CCC(Cc3ccccc3)CC2)nc2c1cnn2-c1ccccc1 17136005 XZFQLAOQTPLJED-UHFFFAOYSA-N 474.612 6.327 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)c1 18080779 IBYZXIMWJRVOOK-XPNTWCBSSA-N 499.350 5.062 0 40 JKAB CCc1ccccc1[C@@H](CC(=O)OC)N[C@@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1 19808139 SFXLZNCXAGNNJF-VPUSJEBWSA-N 481.036 5.378 0 40 JKAB C[C@H]1S[C@@]2(C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)N(c2ccc(Cl)cc2)C1=O 20058378 VHRMQLYIASVYPF-CLYVBNDRSA-N 490.028 5.024 0 40 JKAB CCCN(Cc1nnc(-c2ccco2)o1)Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 20689430 OKCHRUKQGPSGQN-UHFFFAOYSA-N 469.545 5.603 0 40 JKAB O=C(COC(=O)c1csc(NCc2ccccc2)n1)Nc1ccccc1Cc1ccccc1 21469432 HRCGJCHTBCHETK-UHFFFAOYSA-N 457.555 5.142 0 40 JKAB CCOCCCn1c(SCc2ncc(-c3ccccc3)o2)nc2cc(Cl)ccc2c1=O 21707450 RBIYLFLYKLVISH-UHFFFAOYSA-N 455.967 5.424 0 40 JKAB CC(C)n1c(/C=C/[C@@H](O)CC(=O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21 21989042 CHEYRYWZYKYUHU-IBUXMESJSA-N 465.565 6.093 0 40 JKAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)S(C)(=O)=O)cc1 22231652 ZPXLUZYDOOJXBZ-UHFFFAOYSA-N 493.412 5.286 0 40 JKAB COc1ccc([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 22509571 HVINVILKOHHGSV-PPHZAIPVSA-N 460.599 5.003 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)COc2ccccc2C)cc1 22708035 DROHHOLPAAYPKK-UHFFFAOYSA-N 472.368 6.091 0 40 JKAB CCOC(=O)C1=C(C)N[C@@H]2S/C(=C\c3c[nH]c4ccccc34)C(=O)N2[C@H]1c1ccc(C(C)C)cc1 22745657 AJTACQSVBMIVIL-UDOUEPJCSA-N 487.625 5.673 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cc2nn(-c3ccc(Cl)cc3)nc2cc1C 26124470 JSABVIGEVVISJR-UHFFFAOYSA-N 471.742 5.406 0 40 JKAB O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 26291853 SUHVAWFXNHKQBT-TZMCWYRMSA-N 472.861 5.097 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1 33000323 HGMIRMUHQHNYNJ-HNNXBMFYSA-N 494.041 6.272 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1OCc1cc(=O)n2cccc(C)c2n1 33067939 SKWUQSTYNQSZRB-UHFFFAOYSA-N 466.900 5.327 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1ccncc1 33337832 CYSMPIVBVSQPPA-UUYOSTAYSA-N 484.936 5.698 0 40 JKAB CCC(=O)Nc1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 33654664 QFDBCAWFEYYBOJ-UHFFFAOYSA-N 452.388 5.683 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(O[C@@H](C)CC)c(OC)c3)C(O)=NC2=S)cc1 33788883 OPTLRXLSANMUTK-BGARDKSCSA-N 488.993 5.596 0 40 JKAB O=C(COc1ccc(CNc2ccc(Cl)cc2)cc1Br)Nc1ccc(F)cc1 34759299 GZEHQKOKFZSHTL-UHFFFAOYSA-N 463.734 5.871 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3-c3ccccc3C(=O)O)cc2C)cc1 35315275 MKNPMYNXBUOGHJ-UHFFFAOYSA-N 464.521 6.173 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1CCc1ccccc1)C(=O)N[C@H](C)c1ccccc1 36805727 PURRDNOUAIBRMM-WOJBJXKFSA-N 476.671 5.531 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1cccc(Cl)c1)N1CCCCC1 44087393 WFNPUPRUBFUDEL-UHFFFAOYSA-N 480.848 6.604 0 40 JKAB CNC(=O)CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1cccc(C(F)(F)F)c1 44087858 YHSLBOWYGOHYNV-UHFFFAOYSA-N 460.308 5.703 0 40 JKAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 44900099 AEDRVYZGGGOJHF-QFIPXVFZSA-N 458.967 5.245 0 40 JKAB S=c1sc(SCc2ccc(OCc3ccncc3)cc2)nn1-c1ccc(Cl)cc1 48309011 VWPPLBMNYRZQMZ-UHFFFAOYSA-N 458.033 6.583 0 40 JKAB Cc1cccc(N2CCN(c3nc4c(-c5ccc(Cl)c(Cl)c5)csc4c(=O)[nH]3)CC2)c1 48990045 MRLQNHPAVAOXBD-UHFFFAOYSA-N 471.413 5.593 0 40 JKAB O=c1/c(=C\c2cccc(Cl)c2Cl)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 58834024 GDTWASSWEDSBPB-DIXABZHVSA-N 489.427 5.626 0 40 JKAB COc1ccc([C@]2(C)CC(C)(C)N(C(=O)c3ccccc3-c3ccccc3)c3ccccc32)cc1 59501078 QMGPWPOOUDUHQA-YTTGMZPUSA-N 461.605 7.497 0 40 JKAB COc1ccc(Cn2c(SCc3ccc(Br)cc3)nc3ccsc3c2=O)cc1 71327629 VLIWIPKCFALION-UHFFFAOYSA-N 473.417 5.570 0 40 JKAB CC(C)(OC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1 71788169 UFFILNXPAXHSBT-VWLOTQADSA-N 487.552 5.237 0 40 JKAB N#CCOc1ccc(/C=C2/CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)O)cc1 95551852 QAQGPEBTTYLTDY-JWGURIENSA-N 461.521 5.392 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1F 100899779 BTMZUQIPLOYBMO-NSRBUOEKSA-N 482.617 7.965 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1Cc1ccccc1Cl 106684984 GQZFBLPAIOGXJN-WQRHYEAKSA-N 462.379 6.974 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccccc2Br)C1=O 106732505 QUMLYGLWBVXXAG-HAHDFKILSA-N 496.426 7.018 0 40 JKAB CC1(C)CC(=O)C(C(c2cc(Cl)cc(Br)c2O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 138364475 WJEWRGXSGWZQHI-UHFFFAOYSA-N 497.813 5.041 0 40 JKAB Cc1cc(NC(=O)COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)c(C)cc1Br 138721838 TVXBLKBGBQWRDB-HTUUBCJYSA-N 484.390 5.093 0 40 JKAB O=C(CSC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 140408475 OFVIDZPPLRLAOA-UHFFFAOYSA-N 492.688 6.443 0 40 JKAB CCOC(=O)c1cn(Cc2ccc(Br)cc2)c2cc(C(F)(F)F)ccc2c1=O 199733166 KQEWNTFAVFIUIE-UHFFFAOYSA-N 454.242 5.008 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222627045 DWYODASFCKUYLV-HHHXNRCGSA-N 493.047 5.440 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 222736396 KAMDZARKBZRLFY-QFIPXVFZSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 222755993 LLUVEAYOPPTDTG-QFIPXVFZSA-N 481.489 6.116 0 40 JKAB COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)Cc2ccc(Cl)cc2)cc1 222847077 QBRUBQXVZJUIMY-LJQANCHMSA-N 499.438 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 223068496 NHCDEHHCFOHJSJ-FCHUYYIVSA-N 477.048 6.194 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n(-c2cccc(Cl)c2)c1C 223213737 KCAPJJOVOXMNSW-JWQCQUIFSA-N 482.097 5.375 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1C(C)C 223297409 NIDIFVGGYSSBAP-NRFANRHFSA-N 494.657 5.752 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 223364218 NKMDCSNGRMUYJN-GOSISDBHSA-N 487.427 5.859 0 40 JKAB COc1ccccc1CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)C(C)C 223420028 AUYVBRPGEWVGIO-RUZDIDTESA-N 464.993 5.391 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 223420355 TYTICMQTBJMRMU-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB O=C(NCc1ccncc1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223496686 ZXGBNBIIDWJEIK-GDLZYMKVSA-N 481.571 5.240 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 223663173 VWMXMTKVIHGFKP-QHCPKHFHSA-N 456.652 5.041 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223813704 PJICYFPVVQFPSW-SFHVURJKSA-N 493.500 6.011 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(OCC)cc2)cc1 223829163 XFQMALSNBOYTFP-RRPNLBNLSA-N 484.625 5.847 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1)S(C)(=O)=O 223843304 BXMJGNROTKXNKG-UHFFFAOYSA-N 484.577 6.113 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)c1 223876726 KKAFOMIFDYDCKJ-GOTSBHOMSA-N 491.956 5.576 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 224103835 JVHFIWWVELZYRY-UHFFFAOYSA-N 454.935 5.276 0 40 JKAB C[C@H](CNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 224121155 YFTHUBIKKOXQDK-DWXRJYCRSA-N 465.018 5.648 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1c1ccccc1 224176243 YJUMFHMIOKVXKO-PKTZIBPZSA-N 475.415 5.812 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 224427173 PHONLOLAZQKEIG-SANMLTNESA-N 460.593 5.313 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1CSc1ccc(C)cc1 224665722 NKMBRABVCWTEDJ-UHFFFAOYSA-N 459.655 6.781 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccc(C)n3C)cc2)cc1 224733563 ZYZYJXBLNHOITQ-CLJLJLNGSA-N 470.598 5.707 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224796575 DAKXOBJLAAXJMC-NDEPHWFRSA-N 488.697 5.950 0 40 JKAB Cc1cc(C)c(N(Cc2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2)S(C)(=O)=O)c(C)c1 224825133 CRUIJBDMVYTACY-UHFFFAOYSA-N 458.668 5.523 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)c1 224846607 NSGNEJJQDADJEC-UIOOFZCWSA-N 470.598 5.375 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224923508 IOQCXIJGUMCRGU-IBGZPJMESA-N 491.459 5.855 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 224929204 OFKCZZPOQRZZRA-MRXNPFEDSA-N 481.395 5.378 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 225160067 MTKVZXAYRQQWCU-RUZDIDTESA-N 487.109 6.138 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 225284423 LEXRDGOZTHBZMA-IRXDYDNUSA-N 467.462 5.559 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 225309500 KXQNGGMVLCQQEI-NDEPHWFRSA-N 489.059 5.972 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 225313800 MRZLBDIELDHSJT-IAGOWNOFSA-N 467.462 5.726 0 40 JKAB CC(C)(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1 225366935 DSHXSLGGSPADFJ-RPBOFIJWSA-N 460.647 6.137 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1C(C)C 225367625 SRTJSTKLNDZNNM-KAYWLYCHSA-N 474.674 6.579 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(F)cccc1Cl 225370198 GZRPMWWCONFVRJ-MHZLTWQESA-N 495.038 5.886 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 225479359 JBKPJAIKKQOTHW-AREMUKBSSA-N 481.011 5.578 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 225556473 MRPFSRHHHCPEFC-LAUBAEHRSA-N 465.421 5.403 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Cl 225595195 ZLODAQKYXQMEDW-CYBMUJFWSA-N 492.230 5.621 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 225835331 COVPRVJFYPHGFV-UHFFFAOYSA-N 450.604 5.393 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)c1 225870985 YBSXHHCJGPRKFG-SFHVURJKSA-N 453.966 6.979 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccccc1 226090548 HBZDLPRMCBXILP-QGZVFWFLSA-N 499.430 5.458 0 40 JKAB Cc1cc(Br)ccc1-c1ccc(C(=O)Nc2c(C)cc(N)cc2Br)o1 226756279 CMPOJLHPTQLWSC-UHFFFAOYSA-N 464.157 5.923 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccc(Cl)cc2)N2C=Cc4ccccc4[C@@H]32)cc1 248074432 ARQAOKHKESWEHY-FQUZAXHOSA-N 468.940 5.047 0 40 JKAB C/C(=C\C=C\[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O 255897345 HDEBHBCBGMYBQU-HMXYGMFESA-N 454.695 7.464 0 40 JKAB biogenic,in-vitro Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)C3(c4cccc(C)c4)CCOCC3)n2)c1 257227942 FRQSODOGEISXEE-MHZLTWQESA-N 455.602 5.096 0 40 JKAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(C(=O)c4ccccc4-c4ccccc4C(=O)O)[C@H]3C[C@H]21 257279644 OHNWNKZKLNGHJO-PTJMHOJZSA-N 483.564 5.584 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cccc(N2CCCCS2(=O)=O)c1 257287241 PPDGBPRITMFJFU-UHFFFAOYSA-N 480.977 5.066 0 40 JKAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)c3cnc4ccccc4c3)C[C@H]21 257329042 XIDCZHOVIYJPOY-ACVDBWASSA-N 486.568 5.003 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 408547871 ODJFJEVEUFMIDY-UHFFFAOYSA-N 471.022 6.135 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2C)c1 408557071 KSXURJHADANGCG-UHFFFAOYSA-N 452.576 5.182 0 40 JKAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408559126 LHFNRWQADRGGKO-UHFFFAOYSA-N 496.532 5.246 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2OC)cc1 408627852 QGMGCQMSTYWCOG-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB CCc1nnc(S/C(=C\c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)O)o1 408633259 XHIHXHRETMULNJ-YVLHZVERSA-N 451.331 5.736 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 408646511 OYEUYKAMEYAQQM-SNVBAGLBSA-N 495.584 5.667 0 40 JKAB CCCNC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408692370 LAANRYTUCYXOLS-UHFFFAOYSA-N 454.155 5.143 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2cccc(Cl)c2)c1 408694349 JILZBTAWHHHFPJ-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3c(C)cccc3Cl)nn2-c2ccc(C)c(Cl)c2)c1 408698337 PHGNOPKZMIYJAB-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(Cl)c3C)cc2)cc1 408700327 DFPLWJRSEQFQQB-UHFFFAOYSA-N 461.008 5.448 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408702337 BKOWRLAWYCGHDM-VWLOTQADSA-N 466.990 5.765 0 40 JKAB O=C1OC(c2sc3cc(Cl)ccc3c2Cl)=N/C1=C/c1cccc(Br)c1 408849444 YPRFROHXKUGDSY-NTUHNPAUSA-N 453.144 6.315 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2cccc(C)c2C)cc1 409029182 YZZOKXMIVHODRY-UHFFFAOYSA-N 458.583 5.599 0 40 JKAB COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccccc3Br)sc1C2 409051288 KDVZJCVKUMOFEX-UHFFFAOYSA-N 480.181 5.500 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4OC)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 409088002 VMYHKKLFLHDZFE-JQDNXDNNSA-N 493.559 5.136 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)cc2Cl)cc1 409106820 PLNSSDBOMMWPNJ-UHFFFAOYSA-N 497.451 6.458 0 40 JKAB Cc1ccc(Cl)cc1NCc1cc(Br)ccc1OCc1ccc(C(=O)O)cc1 409110673 FUZASJHLEZGSBM-UHFFFAOYSA-N 460.755 6.300 0 40 JKAB Cc1ccccc1OCCn1cc(/C=C2\SC(=O)NC2=O)c2cc(Br)ccc21 409136217 RRUCOBJIRAZHID-GRSHGNNSSA-N 457.349 5.115 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 409162653 YFIFYUJMMFPEOX-XMMPIXPASA-N 482.001 6.124 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(C)cc4)o3)C2=O)cc1 409179793 VDDHJJKCOYFNAX-STZFKDTASA-N 478.595 5.977 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)Nc1cccc2ccccc12 409341068 CKUWEUNEWSLMIF-XDHOZWIPSA-N 456.445 5.534 0 40 JKAB CC(C)(c1ccc2c(c1)CN[C@H](c1ccccc1)O2)c1ccc2c(c1)CN[C@H](c1ccccc1)O2 521825334 AUXFIQZYDMKHGW-KYJUHHDHSA-N 462.593 6.374 0 40 JKAB Cc1cc(OCCCc2nc(N3CCc4ccccc4C3)ncc2C(=O)O)cc(C)c1Cl 585265567 ODDBQXKJCDZFRT-UHFFFAOYSA-N 451.954 5.019 0 40 JKAB C[C]([C@@H](O)/C(O)=C(/C)C(C)C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4CC(O)=C(O)C[C@]4(C)[C@H]3CC[C@@]21C 1560403743 NTXCHUGDHCTTHE-UAILPAKDSA-N 475.646 5.789 0 40 JKAB Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1 2037845942 OBJFTVUVOXDYFS-UHFFFAOYSA-N 460.886 5.209 0 40 JKAB CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c3ccccc13)N(C(C)=O)c1ccccc1-2 683717 MRRGQYCXNAEMHF-XMMPIXPASA-N 458.543 5.257 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)sc2c1CC[C@@H](C)C2 723994 WTWYXPMYJDRFEP-CQSZACIVSA-N 494.642 5.285 0 40 JKAB O=C(Nc1cc(Cl)ccc1O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865884 CRZYYTCVZLFJIZ-GXFFZTMASA-N 477.295 5.870 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 884403 DCFNXYDNDGLSJM-UHFFFAOYSA-N 463.628 5.696 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 895985 FDCHZWZKRUMHNA-UHFFFAOYSA-N 493.654 5.568 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2cnc3ccccc32)c2ccccc2C)o1 922754 FFEHJUMTHSKLDV-MUUNZHRXSA-N 484.600 5.470 0 40 JKAB O=C(C1CCCCC1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(F)cc1 950301 OTKPLFOVELDGIU-UHFFFAOYSA-N 455.551 5.753 0 40 JKAB COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccc(Br)cc3)C2)cc1 970855 NQYHSYNGKGXMFJ-QHCPKHFHSA-N 485.403 5.306 0 40 JKAB O=C(NCCc1ccccc1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1013673 TUCNXYAVQKVPKO-UHFFFAOYSA-N 450.873 5.103 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1ccco1 1341674 METHYXQRYCDAHJ-DEOSSOPVSA-N 452.501 5.390 0 40 JKAB CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1Cl)C(=O)Nc1c(Cl)cccc1Cl 1634400 LLUOFIFTMAKKFX-UHFFFAOYSA-N 497.205 7.327 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 1761869 YWZKLUNXGCTYTL-UHFFFAOYSA-N 486.725 7.583 0 40 JKAB Cc1cc(C)c(OCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(Br)c1 1787145 FVRSIYYVQIMVLL-UHFFFAOYSA-N 483.793 6.175 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O 1953944 BQQYMPDZUYREIE-UHFFFAOYSA-N 480.351 5.332 0 40 JKAB CCOc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCc1cccc2ccccc12 2094103 FORSXXMLKRKMEB-UHFFFAOYSA-N 490.441 7.809 0 40 JKAB COc1cccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC(C)C)c1OC 2107706 SZAWYRRVCURDJX-UHFFFAOYSA-N 459.951 5.903 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4sc5ccccc5c4Cl)ccc3o2)c(Cl)c1 2145232 AGCYYSFLWZQCMR-UHFFFAOYSA-N 453.350 7.577 0 40 JKAB O=C(N[C@H]1c2ccccc2CSc2ccccc21)N[C@H]1c2ccccc2CSc2ccccc21 2193167 JCNLVFDVRCTBMB-NSOVKSMOSA-N 480.658 7.076 0 40 JKAB CSc1nc(SCC(=O)N(c2ccccc2)c2ccccc2)c2c3c(sc2n1)CCCC3 2218748 YGXGIOKKMIJAMU-UHFFFAOYSA-N 477.680 6.749 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)Nc4ccccc4)ncnc3c2c2c1COC(C)(C)C2 2219899 YVMXPJTUVZIPBQ-UHFFFAOYSA-N 492.670 6.020 0 40 JKAB Cc1ccc(-n2c(SCc3ccc4c(c3)OCO4)nc3sc4c(c3c2=O)CCCCC4)cc1 2297502 NOSIVWNDSNWIAM-UHFFFAOYSA-N 476.623 6.046 0 40 JKAB O=C(N[C@@H](c1ccccc1)c1cccc(Cl)c1)N[C@@H](c1ccccc1)c1cccc(Cl)c1 2299064 GDLNHTWXBSKNCF-UIOOFZCWSA-N 461.392 7.172 0 40 JKAB Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)COC(C)(C)C4)c1 2313745 NUHADOBDDFELDJ-UHFFFAOYSA-N 468.648 5.393 0 40 JKAB Cc1ccc(CN2CCN(c3cc(C(C)(C)C)nc4c(-c5ccccc5)cnn34)CC2)c(C)c1 2334838 SQJFBHSYTMMRNZ-UHFFFAOYSA-N 453.634 5.633 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(Cc3ccccc3)nc3sc4c(c23)CC(C)(C)OC4)c1 2339173 YKPGFVWRLMNRFD-UHFFFAOYSA-N 489.666 6.173 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2-c2ccccc2)cc1 2346315 IXVREYFKRZBNHJ-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Br)c2)cc1 2415957 TZRPTRUZKCOSEU-HSZRJFAPSA-N 490.353 5.352 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12 2436307 HPEJAVVEIRQREW-FQEVSTJZSA-N 467.617 5.808 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1)Nc1cccc(F)c1 2437283 MKOKZRCXDPIEQK-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB O=c1c(-c2ccccc2)c(C(F)(F)F)oc2cc(OCc3c(Cl)cccc3Cl)ccc12 2666300 SJFVSVSISHCUNU-UHFFFAOYSA-N 465.254 7.365 0 40 JKAB biogenic COC(=O)c1sc2ncn3nc(-c4cccc(COc5cccc(Cl)c5)c4)nc3c2c1C 2805026 IMMBEPNSBWAGSB-UHFFFAOYSA-N 464.934 5.333 0 40 JKAB COc1ccc(CCNc2oc(-c3cccc4ccccc34)nc2P(=O)(OC)OC)cc1OC 2908127 UNAWWFGIFCOCSS-UHFFFAOYSA-N 482.473 5.278 0 40 JKAB COc1ccc(OC)c(NC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)c1 3012784 JMIJLCXVSSCFFB-PXNSSMCTSA-N 460.456 5.121 0 40 JKAB CCN(CC)c1ccc(/C=C2\CCC(/C=N/N=C/c3ccc(Cl)cc3)=C2N2CCOCC2)cc1 3208624 MQZULPQKUFWYSU-IMGRQXACSA-N 477.052 6.055 0 40 JKAB O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)N1Cc1ccccc1 3215399 DBYNKHJNYGHMPU-MHZLTWQESA-N 451.551 6.060 0 40 JKAB aggregator O=c1c(Oc2ccccc2)c(C(F)(F)F)oc2cc(OCc3cnn(-c4ccccc4)c3)ccc12 3251576 KFXHZEFVMCCSNL-UHFFFAOYSA-N 478.426 6.369 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1ccccc1 3273650 KEXJULPMCOBXIN-UHFFFAOYSA-N 450.514 5.358 0 40 JKAB CCc1ccc(C(=O)CSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)cc1 3296031 LZKLKFZLXBMZDE-UHFFFAOYSA-N 482.565 5.032 0 40 JKAB COC(=O)c1ccc(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1 3304471 JVWIRCKHGCXGJZ-UHFFFAOYSA-N 482.030 6.656 0 40 JKAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 3328340 MWZCIFZDBVKBSF-UHFFFAOYSA-N 484.474 5.244 0 40 JKAB CC[C@H](C)c1ccc(-n2c(SCC(=O)N3c4ccccc4C[C@H]3C)nc3ccccc3c2=O)cc1 3329743 AOYRYPNIZRIOPC-VQTJNVASSA-N 483.637 5.969 0 40 JKAB CC1(C)CC(=O)c2c(oc3c(Cl)cc(NS(=O)(=O)c4ccc5ccccc5c4)cc23)C1 3368512 RBYUREVPKMRZJC-UHFFFAOYSA-N 453.947 6.195 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)ccc21 3417621 PNJSYOVTWBGPKF-SANMLTNESA-N 461.565 6.314 0 40 JKAB Cc1ccc(SCCSc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc1 3446725 RIHZDPHMPJROPR-UHFFFAOYSA-N 472.557 6.597 0 40 JKAB COc1ccc(C(=O)N(c2cc3sc(=O)oc3c3ccccc23)S(=O)(=O)c2ccccc2)cc1 3654292 FKTLGVWVEFSNIX-UHFFFAOYSA-N 491.546 5.052 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1F 3865086 BTMZUQIPLOYBMO-KUBJVIIQSA-N 482.617 7.965 0 40 JKAB CSc1cc(-c2cccs2)n(-c2ccc(Cl)cc2)c(=S)c1C(=O)c1cccs1 8384914 HUQHTYWRAKCWLJ-UHFFFAOYSA-N 460.070 7.603 0 40 JKAB COc1cc([C@@H](Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc(OC)c1OC 8385104 DQPIGCMFIDWNOK-HSZRJFAPSA-N 493.585 5.833 0 40 JKAB Cc1ccc2c(nc3s/c(=C\c4ccccc4OCc4ccc(Cl)cc4Cl)c(=O)n32)c1C 8439237 ZBRVYARSOBQQSW-JJFYIABZSA-N 481.404 5.960 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3C(=O)N(Cc4ccccc4)C4=CCCC[C@@]4(C)[C@@H]3CC[C@]12C 8622506 SJGAHRFDJFTJAT-SPMNBGKCSA-N 475.761 8.624 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)nnc1-c1ccoc1C 8720642 YRNDIXJXJLLNOQ-UHFFFAOYSA-N 479.528 5.216 0 40 JKAB Cc1ccc(N2C(=O)N(Cc3cccc(Br)c3)c3ccccc3S2(=O)=O)c(C)c1 8757158 ICSXNWVMLFCBFE-UHFFFAOYSA-N 471.376 5.401 0 40 JKAB Cc1ccc(NC(=O)COc2cccc3ccc(N4CCN(c5ccccc5)CC4)nc23)c(C)c1 8769737 KYKNORXLGXQAKF-UHFFFAOYSA-N 466.585 5.196 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2Cl)cc1 8817084 UWBVNWRQACOBGN-ISKFKSNPSA-N 483.793 6.744 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2Cc2ccccc2Cl)CN1c1cccc(C(F)(F)F)c1 8828280 KNQIMMNFLHQVFS-KRWDZBQOSA-N 469.894 6.277 0 40 JKAB Cc1cc(Br)ccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 8832883 CPQMWUPOTRCGEF-UHFFFAOYSA-N 484.202 6.451 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc(COc3ccccc3Cl)n2C)c2ccccc2)cc1 8897514 VHVBNLFUISAABH-HSZRJFAPSA-N 479.005 5.828 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1 8901859 VCVGZTJROCJAJT-UHFFFAOYSA-N 492.019 5.590 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4cccs4)cc2)N3)C1 8919738 ONQONRIOILLVIN-OPAMFIHVSA-N 480.655 6.999 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2C)c1 9056249 ZLSYSVZTMRVZKR-UHFFFAOYSA-N 481.581 5.657 0 40 JKAB CC1(C)[C@@H](N(O)C(=O)NC2CCCCC2)N(C2CCCCC2)C(=O)N1CCc1ccccc1F 9144980 CCYRKPXMZGFMQF-HSZRJFAPSA-N 474.621 5.277 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1c(Cl)cccc1Cl 9233120 MWNVWOJVXGPXKM-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB COc1cccc(CN2C(=O)N(c3cccc(C)c3)C(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)c1 9288004 ZRWFMXOUIQNVCH-QHCPKHFHSA-N 477.948 5.023 0 40 JKAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9295114 MFGVUEUGNFTJKH-UXHICEINSA-N 475.540 5.210 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1 9314444 JDUXMMKQSBAFIY-MHZLTWQESA-N 471.601 5.181 0 40 JKAB N=C1C(c2nc3ccccc3s2)=C(Nc2ccc(F)cc2)S[C@H]1C(=O)Nc1ccccc1Cl 9335377 PWGSEFPCOWGYJH-OAQYLSRUSA-N 495.004 6.643 0 40 JKAB O=C(NCCn1cc(SCc2c(F)cccc2Cl)c2ccccc21)c1ccc2ccccc2c1 9391983 RTDRLCNOGLLIMH-UHFFFAOYSA-N 489.015 7.309 0 40 JKAB O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc(F)c(C(F)(F)F)c1 9403962 UYJSIVMNHDIMIP-UHFFFAOYSA-N 453.442 5.317 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9442851 KQWFCYVPICGJNR-ZDUSSCGKSA-N 499.643 5.048 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1c(-n2cccc2)sc(C)c1C 9468147 GPWGBUPYQWUIGG-UHFFFAOYSA-N 469.607 5.042 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1-c1ccc(C)cc1 9508171 ANQVXIIQKSRTFN-LJQANCHMSA-N 458.587 5.221 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)c1C 9570863 JNTNAQFZNQETJD-UHFFFAOYSA-N 463.006 5.859 0 40 JKAB O=C(CSc1ncccc1C(=O)NC(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCO2 9578340 RIAAOYNQQTXION-UHFFFAOYSA-N 497.576 5.061 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)Sc3nnc(-c4ccc(OC)cc4)o3)ccc21 9635154 KEHDNUZRIRKYMX-MRXNPFEDSA-N 472.570 5.992 0 40 JKAB O=C(CSc1nnc(SCC(=O)c2ccc(Br)cc2)s1)c1ccccc1 9678676 QIXHYLDIEHKBCE-UHFFFAOYSA-N 465.419 5.251 0 40 JKAB CN(C(=O)CSc1nnc(-c2cc(Cl)ccc2Cl)n1N)C(c1ccccc1)c1ccccc1 9727087 ISNILRBFZODXBX-UHFFFAOYSA-N 498.439 5.306 0 40 JKAB C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)Nc1ccccc1-c1ccccc1 9790698 OJWVIMSNCTUTNS-OALUTQOASA-N 489.620 5.815 0 40 JKAB O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 9846205 PTMRXLSRQQWKED-UHFFFAOYSA-N 482.150 7.126 0 40 JKAB O=C(CCCOc1ccc(Br)cc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9883747 AHIDFRIKXHAHNH-UHFFFAOYSA-N 469.383 5.232 0 40 JKAB O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 9972271 ISTQUAPICYMORV-DZGCQCFKSA-N 482.890 5.083 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2ccccc2C)nnc1-c1cccnc1 10022359 XWDZVOIHJLYRKB-UHFFFAOYSA-N 457.603 5.493 0 40 JKAB COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)c(OC)c1 10024150 QGKSLLDLSDQEOS-UDFXALJUSA-N 477.586 5.222 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(CC)cc(Br)c4o3)cc2)cc1Cl 10119732 ZPXUXJRNYRKLBZ-UHFFFAOYSA-N 499.792 7.124 0 40 JKAB Clc1ccc(-c2nnc(SCc3nnc(-c4ccccc4Cl)o3)n2Cc2ccccc2)cc1 10142992 NXDGVHWQOBXRRT-UHFFFAOYSA-N 494.407 6.643 0 40 JKAB Cc1ccccc1CNC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10338602 VEYXDDWHQYEYKZ-UHFFFAOYSA-N 477.413 5.198 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Br)c(Cl)c3)c2)cc1 10372471 ZXBGZMDSRPDEQM-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB O=C(Nc1ccc(CNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1)c1ccco1 11145904 JLFHHEPELMEDQV-UHFFFAOYSA-N 454.404 5.741 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 11916142 GBHVNUWTSIVNSW-UHFFFAOYSA-N 487.899 6.254 0 40 JKAB O=C(Nc1ccccc1-c1nnc(-c2ccc(Cl)c(Cl)c2)o1)[C@H]1C[C@@H]1c1ccccc1 12376155 VIGNBLKVVHKBCJ-MSOLQXFVSA-N 450.325 6.453 0 40 JKAB COc1cc(C(=O)OCc2ccc(Br)cc2)ccc1OCc1ccc(Cl)cc1 12541529 PBZQNHGEIZNJLC-UHFFFAOYSA-N 461.739 6.047 0 40 JKAB COc1ccccc1NC(=O)c1ccc(N[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1 12554692 OLTFRFDIKLCENI-SANMLTNESA-N 469.516 5.879 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(Oc4cccc(C)c4)cc3)c2)cc1 12567126 GBZMLUMSUOLLOS-UHFFFAOYSA-N 486.593 6.173 0 40 JKAB COc1ccc(-c2nc3cc(C)ccc3n2-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1OC 12577905 HJGAIGUPGATAFY-UHFFFAOYSA-N 472.629 7.319 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1Cl 12714337 XOBBZPDQEWZCLJ-UHFFFAOYSA-N 495.044 5.540 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cc1F 12738669 RAIMIOGTDCKHHR-AWEZNQCLSA-N 472.998 5.831 0 40 JKAB COc1ccccc1CN1CC(=O)N2C[C@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12870095 WZLMKHWKBLIACN-PBBNMVCDSA-N 499.998 5.062 0 40 JKAB biogenic CC(=O)Nc1cccc([C@H](C)N(Cc2ccccc2)S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 12901161 HWAXQMOHKBDTEL-KRWDZBQOSA-N 476.520 5.616 0 40 JKAB Cc1nc(NC(=O)Nc2ccccc2)sc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13010279 HQBAKGWTKDOKDZ-UHFFFAOYSA-N 489.523 5.077 0 40 JKAB Cc1noc(C)c1CSc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 13029188 LWNYBPATJWEZLC-UHFFFAOYSA-N 452.605 5.088 0 40 JKAB S=c1oc(-c2cc(-c3ccccn3)nc3ccccc23)nn1CN1CCC[C@H]1c1cccs1 13070094 QWTRKENBGNAVPO-QFIPXVFZSA-N 471.611 6.339 0 40 JKAB O=C(CSc1nnc(NCc2ccccc2)s1)N1N=C(c2cccs2)C[C@H]1c1ccco1 13117769 YMNFBASZAALVFO-KRWDZBQOSA-N 481.628 5.275 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2cccs2)N3)sc(C)c1C 13121891 OGEASZXVZWLMSL-IUODEOHRSA-N 498.552 5.712 0 40 JKAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)Nc1ccccc1-c1ccccc1 13134600 VUAKSMHRMVBFMB-UHFFFAOYSA-N 489.575 5.068 0 40 JKAB CCc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2F)cc1 13135381 WPLJFRAPMOLGMY-QGZVFWFLSA-N 476.577 5.764 0 40 JKAB O=C(Cc1sc(-c2ccccc2)nc1-c1cccs1)N1CCN(Cc2ccccc2)CC1 13139694 YNSGPTXJEDFDKF-UHFFFAOYSA-N 459.640 5.426 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 13165132 ZNMYPHVKRZNWOU-CQSZACIVSA-N 462.855 6.017 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)Nc2cc3ccccc3cc2C(=O)O)n1Cc1ccccc1 13242610 SHKNYPRMMGMAFV-UHFFFAOYSA-N 498.564 5.477 0 40 JKAB Brc1ccc(-c2nnc(SCc3ccc(I)cc3)o2)cc1 13362291 WGMGUGVNJFCYAL-UHFFFAOYSA-N 473.133 5.396 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13498422 ITEVGKHRDNSGEL-RUZDIDTESA-N 472.637 5.232 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13680407 QRHADFGHXDBMBW-ZDUSSCGKSA-N 496.243 5.481 0 40 JKAB CC(C)(C)c1cc(/C=c2\sc3nc(/C=C/c4cccs4)nn3c2=O)cc(C(C)(C)C)c1O 13769847 USRPNMOPCCZHRL-YOTIAXBGSA-N 465.644 5.231 0 40 JKAB C[C@@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc3ccccc23)n1C 13870642 CORJDQJPOLWGKV-OAHLLOKOSA-N 452.967 5.493 0 40 JKAB Cc1cccc2sc(NC(=O)Cc3csc(SCc4ccc(Cl)cc4Cl)n3)nc12 13970426 RBLIGYRXWJUFPO-UHFFFAOYSA-N 480.467 6.842 0 40 JKAB CC(C)c1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1 14018975 PVVKOTSJKLDFTF-UHFFFAOYSA-N 483.597 5.233 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)cc1 14123095 TZDZFJGWTOHJOM-UHFFFAOYSA-N 471.797 5.394 0 40 JKAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 14198246 CAXVQTPVIHIPCI-KRWDZBQOSA-N 462.619 5.552 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1cccc2ccccc12 14270562 UTGIQKNXJPKDQI-UHFFFAOYSA-N 456.958 6.163 0 40 JKAB Cc1cc(C)c2nc(NC(=S)NC(=O)c3ccc(-c4ccc(C)c(Cl)c4)o3)sc2c1 14270835 FWZDBFIENAXFNJ-UHFFFAOYSA-N 455.992 6.262 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccc(C)c(Cl)c2)cc1 14411971 FGGIPBIVGUNCSN-IBGZPJMESA-N 456.995 5.030 0 40 JKAB COc1ccc(CN(C)C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c(OC)c1 15924924 HJRPIKRPNUMWLR-UHFFFAOYSA-N 472.541 5.208 0 40 JKAB O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc(Oc2ccccc2-c2ccccc2)cc1 15946103 UEOOQHDSOIFXHL-UHFFFAOYSA-N 479.532 6.291 0 40 JKAB CCN1CCc2c(sc(NC(=O)c3ccc(C(=O)OC)cc3)c2-c2nc3ccccc3s2)C1 16837193 XKLHMMGXNMUXAT-UHFFFAOYSA-N 477.611 5.442 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nccn2n1 16842391 SBVVJQYIVJKKJZ-UHFFFAOYSA-N 474.586 5.509 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2Cl)CN1c1ccc(Cl)cc1 16902884 RULIEVQNBUAMIH-FXAWDEMLSA-N 496.394 5.304 0 40 JKAB O=C(CSc1nccn1-c1cccc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)ccc1Cl 17155375 DAQWNUIKIKDOOX-UHFFFAOYSA-N 479.833 6.294 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 19931610 PBAXKQVDQBVDID-UHFFFAOYSA-N 496.938 5.213 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 20041210 RLWWBKYBJBTIHL-HSZRJFAPSA-N 471.022 5.420 0 40 JKAB Cc1ccc2nc(N3CN(CCc4ccccc4)CN(c4nc5ccc(C)cc5s4)C3)sc2c1 20503997 QEWIPXVOKRCENA-UHFFFAOYSA-N 485.682 6.267 0 40 JKAB O=S(=O)(Nc1ccccc1)c1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1 20523384 GLGASIBIUDCYHO-UHFFFAOYSA-N 452.388 5.603 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 20610393 CCJNMTIFFHQKEI-XYOKQWHBSA-N 493.325 6.778 0 40 JKAB COc1ccc(Cn2c(SCc3nc(-c4ccc(C)cc4)no3)nc3ccccc3c2=O)cc1 21469772 POQHGGJOKZWPEE-UHFFFAOYSA-N 470.554 5.104 0 40 JKAB O=C(CCc1nc(CSc2nc3cc(Cl)ccc3o2)no1)Nc1cccc2ccccc12 21721453 XSWNKBZOVKETCZ-UHFFFAOYSA-N 464.934 5.881 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 22274980 AIZLNFLEFAKXRO-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)sc(C(=O)OC)c1C 22745879 QANUOPQKIUIYQQ-PKNBQFBNSA-N 487.961 5.894 0 40 JKAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)N(Cc1ccccc1)Cc1ccccc1 24608082 BIZWZWKCYRJRAU-UHFFFAOYSA-N 486.568 5.230 0 40 JKAB CCCCC1=N[C@@H]2Sc3c(SCCN4C(=O)c5ccccc5C4=O)ncnc3[C@H]2C2=C1CCC2 26960056 NFXSGKZGTSQFEY-NFBKMPQASA-N 490.654 5.506 0 40 JKAB Cc1c([C@@H]2c3ccccc3C(=O)N2CC(=O)NCCc2ccc(Cl)cc2)c2ccccc2n1C 27564051 XKFYIPADQVIEEK-MHZLTWQESA-N 471.988 5.044 0 40 JKAB CCOc1ccc(C(=O)N2CC(=O)Nc3cc(Cl)ccc3[C@@H]2c2ccccc2)cc1OCC 28047964 DQSSJYWQCCBXJG-VWLOTQADSA-N 464.949 5.321 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 30868212 MCVBCFZLJCGYPL-MUUNZHRXSA-N 464.609 5.931 0 40 JKAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccon3)nn1-c1cc(Cl)ccc1Cl)C2 32090530 HBAXXNCCDLPMCI-UHFFFAOYSA-N 471.300 5.008 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c(Cl)c1 32115117 IDBLJVPLSJVXQH-UHFFFAOYSA-N 477.973 6.082 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)sc2c1CCCC2 32124967 MQVRUTALJYMJEW-UHFFFAOYSA-N 478.570 5.343 0 40 JKAB CCCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N\c1ccc(OCC)cc1 32624417 FWNXBIJOXDNCIU-IZHYLOQSSA-N 473.664 5.288 0 40 JKAB C[C@H](NC(=O)CSc1nnc(Cc2ccc(C(C)(C)C)cc2)c(O)n1)C12CC3CC(CC(C3)C1)C2 32724069 TWRCTAFQELAWTE-IULQDFHISA-N 494.705 5.279 0 40 JKAB Cc1nc(COc2ccccc2C(=O)Nc2ncc(Cc3ccc(OC(F)(F)F)cc3)s2)no1 32907134 FIJHGILLVZUUIK-UHFFFAOYSA-N 490.463 5.155 0 40 JKAB COc1ccc(-c2nc(CC(=O)N[C@H](COc3ccccc3F)c3ccccc3)cs2)cc1OC 32936670 IURPONVUAPKLFO-JOCHJYFZSA-N 492.572 5.445 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3cccc(SC)c3)c2c1 32985749 QYWBQKBAKQKZPR-UHFFFAOYSA-N 472.566 5.818 0 40 JKAB CCc1ccccc1N1C(=O)N=C(O)/C(=C\c2cc(Cl)c(O[C@H](C)CC)c(OC)c2)C1=O 33412443 DKCIAHUQWZRFSZ-SWEABUAFSA-N 456.926 5.595 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 33587114 NYLUEWCLCWKTEG-SNVBAGLBSA-N 490.243 6.212 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 33732753 WKYQGCWLDDFUKX-OAQYLSRUSA-N 486.041 5.118 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C\c3ccc(Br)cc3)N=C2c2ccc(C)cc2)cc1 34720411 ILLIDKIGACXYIB-XQNSMLJCSA-N 461.359 5.991 0 40 JKAB CC[C@@H]1CCc2c(c(-c3ccc(OC)cc3)nc3c(-c4ccc(Cl)cc4)c(COC)nn23)C1 35325660 XVXAEROXCQFOKP-QGZVFWFLSA-N 461.993 6.387 0 40 JKAB O=C1N/C(=N/c2ccccc2Br)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 35646692 GRVIBPRZRBUMPM-WQRHYEAKSA-N 470.304 5.509 0 40 JKAB CCc1cccc2c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cn(Cc3ccccc3F)c12 39556311 RFOJHTAPQHZSAL-XYGWBWBKSA-N 469.585 5.996 0 40 JKAB CCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1 40396802 YVLMULXBNNEQQD-UHFFFAOYSA-N 451.505 5.137 0 40 JKAB O=c1cc(-c2cccc(Cl)c2)nc2n(Cc3cccc(C(F)(F)F)c3)c3ccccc3n12 40484679 ZDEIKFKPNZBXAY-UHFFFAOYSA-N 453.851 6.037 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Br)cc3)cnc2SCC(=O)N2CCCC2)cc1 44086622 MYNATQVVNXDSIU-UHFFFAOYSA-N 456.409 5.325 0 40 JKAB COc1ccc(-c2cnc(SCc3ccc(F)cc3)n2-c2ccc(OC(F)F)cc2)cc1 44088147 HHTAMUCIWAPTGO-UHFFFAOYSA-N 456.489 6.581 0 40 JKAB CCOC(=O)c1cc(NC(=O)COc2ccc3ccccc3c2Br)ccc1Cl 44885007 IMUHWFULGBMOMB-UHFFFAOYSA-N 462.727 5.450 0 40 JKAB CCc1ccc(Cn2c(SCC(=O)c3cc(C)ccc3C)nc3c(sc4ncccc43)c2=O)cc1 45923866 BVZFINKQPMZNLH-UHFFFAOYSA-N 499.661 6.209 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccc2c(c1)CCCN2C(=O)c1ccccc1 46078448 FELQTTUQXIIANV-UHFFFAOYSA-N 453.311 5.434 0 40 JKAB COc1ccccc1C1(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCOCC1 49520765 BEOIIRLZGZGHOR-UHFFFAOYSA-N 461.402 5.211 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc2nsnc2c1 57315689 MCWIDXCCKRFWMU-UHFFFAOYSA-N 465.947 5.280 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)CC1 57316856 KEZDKIJKWJHEFR-UHFFFAOYSA-N 478.818 5.050 0 40 JKAB Cc1oc(C)c(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c1Br 58017758 WAGOSSKHVPSYPS-UHFFFAOYSA-N 456.159 5.797 0 40 JKAB C[C@H](c1cccc(C(F)(F)F)c1)N(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)C1CC1 59578196 ZTXNJHIAGYIRIZ-CQSZACIVSA-N 463.891 5.104 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3sc4ncccc4c3N)n2C2CCCC2)cc1 64370062 FGINHGZHIIEEIO-UHFFFAOYSA-N 464.620 5.291 0 40 JKAB CN(C(=O)[C@@H]1SC(Nc2ccccc2)=C(C(=O)Nc2ccc(Cl)cc2)C1=N)c1ccccc1 95351678 RYKORBIPTVJGAG-JOCHJYFZSA-N 476.989 5.400 0 40 JKAB COc1ccc(/C=C2/N=C(SCc3nc4ccccc4s3)N(c3cc(C)cc(C)c3)C2=O)cc1 96398702 ZRHAMZGZNYVCEJ-HZHRSRAPSA-N 485.634 6.599 0 40 JKAB O=C1NCN(c2ccccc2)C12CCN(CCC[C@@H](c1ccc(F)cc1)c1cccc(F)c1)CC2 98175564 BTPXEUAZNBZLSG-MHZLTWQESA-N 475.583 5.305 0 40 JKAB CCCCCCOc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 100051206 UVRQSUHQNDJDMJ-OAQYLSRUSA-N 475.010 5.303 0 40 JKAB Fc1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1 100828337 IPAXRDVATFEYOP-OAQYLSRUSA-N 481.756 6.556 0 40 JKAB COc1ccc([C@@]23Oc4ccccc4[C@H](c4ccccc4C)[C@]2(C)C3(Cl)Cl)cc1OC 102776275 RWTZYLWRNWLSEF-CCDWMCETSA-N 455.381 6.626 0 40 JKAB OC1=C2Nc3ccccc3N=C2O[C@H]1c1ccc([C@@H]2OC3=Nc4ccccc4NC3=C2O)cc1 104111073 HQYDLLYGULPWHL-ZEQRLZLVSA-N 450.454 5.680 0 40 JKAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(OCC(=O)c4ccc(-c5ccccc5)cc4)c3)C(=O)[C@@H]12 104560398 IKRDZNAZIPOOQQ-CEYYOHNYSA-N 463.533 5.317 0 40 JKAB O=C(O)c1ccccc1-c1ccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)o1 106737663 SRBMFIWJEKCHSB-ZBKNUEDVSA-N 483.885 5.263 0 40 JKAB Cc1ccc(COc2c(Br)cc(C(=S)N3CCOCC3)cc2Br)cc1 107720414 BXJAANVXHPZADW-UHFFFAOYSA-N 485.241 5.107 0 40 JKAB CCOc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCc1ccccc1Cl 107737455 GKDXQOHNSYIDPV-UHFFFAOYSA-N 482.871 6.488 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1c1cccc(Cl)c1 210198442 CCJWMKSDLYMNKP-CIAFOILYSA-N 456.350 6.813 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 222496666 IINIACAKBGULMB-KSFYIVLOSA-N 465.421 5.267 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)cc1OCC 222704427 ASSSKMOJHDWCSJ-OAQYLSRUSA-N 468.638 5.057 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(C)c1 222788900 MIXJYEJKEYPNFE-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 223311293 YEWVHMKUWYOWIU-HOFKKMOUSA-N 472.629 5.237 0 40 JKAB CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223315693 VNXBWDNYKSITHA-SANMLTNESA-N 464.993 5.261 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 223324626 FLKRZWWFHUVKSG-GMWOSMDTSA-N 453.995 5.455 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 223415499 IYWDIGMDOWBXRT-SANMLTNESA-N 478.976 5.255 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1Cl 223425206 YBLZLAKNZPAIRI-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223429835 ZMXXMTJJLNPSJE-RUZDIDTESA-N 485.411 5.069 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(=O)(=O)c2ccccc2)cc1 223769341 NIFYAXOJMVNUIN-UHFFFAOYSA-N 485.609 5.069 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(OC)cc2)cc1 223771608 NVYAJGUFGIPEGD-RPBOFIJWSA-N 456.571 5.067 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223899076 OUCPZNIIIALNKE-INIZCTEOSA-N 497.463 5.842 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223987380 BBNQXHKUQRSEOR-RRPNLBNLSA-N 481.625 5.625 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224016516 LYAFWOGETFFPAU-AREMUKBSSA-N 466.666 5.649 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 224098026 QSQBAYUYTZMHES-RUZDIDTESA-N 479.020 5.194 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(Cl)cc1 224199608 AFLOVTZOMGMECL-QHCPKHFHSA-N 459.055 5.607 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)c1 224250682 OJLXXRKOEQLZDV-RPBOFIJWSA-N 469.566 5.834 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccc(C)c(C)c1 224290352 UCFMZPWDBVWMEH-UHFFFAOYSA-N 464.776 7.104 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)c1 224317519 VVIKOFLTVGUZHC-CLJLJLNGSA-N 474.029 7.097 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 224323092 RZOVCVIYRCQIIC-DEOSSOPVSA-N 471.041 5.708 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 224439998 SNGVCIMGOYMQRE-HXUWFJFHSA-N 487.880 5.824 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224507783 KTOIYQZIHNGPIR-XMMPIXPASA-N 456.630 5.441 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1cccc2ccccc12)[C@H](Cc1ccccc1)C(=O)NC(C)C 224791386 FAWPTGDPDCWNCZ-WJOKGBTCSA-N 492.663 6.246 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224811129 DRAMCPQQXBMNLH-PMERELPUSA-N 482.668 5.853 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 224845775 LBGPXAJOQZQNPA-NRFANRHFSA-N 485.839 5.605 0 40 JKAB COc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCCC1 224848887 UNKIMIKTOSKNOU-QGZVFWFLSA-N 493.431 5.247 0 40 JKAB CSc1ccccc1N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)S(C)(=O)=O 224880662 CDKNLOFNAKDHNL-UHFFFAOYSA-N 489.062 5.001 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 225055814 ZXBBUJXICFAJMI-MUUNZHRXSA-N 476.705 6.481 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225159260 RKMVTMQSUYQGKZ-IAGOWNOFSA-N 451.394 5.013 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 225165719 KJCKMABQUQZAFH-QGZVFWFLSA-N 451.007 5.046 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC1CCCCC1 225176045 YATLAAASVKOWNO-LJQANCHMSA-N 487.438 5.003 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 225194928 HTUUYPPMEDDJAY-FQEVSTJZSA-N 453.435 5.419 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c2ccccc2O1 225282891 YZQVTVVOVUEIRR-XMMPIXPASA-N 496.604 5.220 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 225458003 KHBNMMSXFUAQLR-UHFFFAOYSA-N 450.604 5.393 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)c1 225652337 KWOHVEOIGLWLJP-KAYWLYCHSA-N 499.615 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 225721613 VUHCTJLRYOSUFR-WZONZLPQSA-N 493.475 6.218 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 225750573 IUEHMGGBDICHDS-VGOFRKELSA-N 463.043 5.163 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1)c1ccc(OC)c(C)c1 225823210 CVSYMXKWFAPYLV-RUZDIDTESA-N 480.630 5.159 0 40 JKAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4cccc(Nc5nc(C)cc(C)n5)c4)cc32)cc1 225914542 ASHRTPYJCPNCDP-UHFFFAOYSA-N 493.567 5.301 0 40 JKAB CCCCOc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)cc1C(C)C 231425326 ZOGLLFAASCFLPE-UHFFFAOYSA-N 468.402 6.612 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O 250911158 BRAHJNKJDAYHON-WOANLWBKSA-N 484.983 5.830 0 40 JKAB O=C(N1CCC[C@H](Cc2cccc3ncccc23)CC1)C1(Cc2ccccc2F)CCOCC1 257208682 BNELHQPTLHUMCL-QFIPXVFZSA-N 460.593 5.585 0 40 JKAB C[C@]12C[C@@H]3N[C@H]1CCCC[C@H]2N(C(=O)c1cc(-c2ccccc2F)no1)[C@H]3Cc1ccccc1 257226813 FMHBCYBBKAKVTR-BJZLELLRSA-N 459.565 5.227 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](c3n[nH]cc3-c3cccc(F)c3)C2)cc1NCc1cccnc1 257344156 ZVZRWBBEQYNRBG-HSZRJFAPSA-N 469.564 5.551 0 40 JKAB Cc1ccc(C)c(NC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3Cl)cc3cc(Cl)ccc32)c1 408582618 XIOAKWJCNWZMKF-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1 408593411 QEMAKALMMVDITL-UHFFFAOYSA-N 458.967 5.282 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)ccc2C)cc1 408647117 SHLKMIPXVZVMGY-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 408681541 XFXXLSANLFBTNN-UHFFFAOYSA-N 461.008 5.814 0 40 JKAB O=C(NC1CCCCC1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1 408692802 VUFCLPDLQXDTEZ-UHFFFAOYSA-N 459.775 5.413 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408693828 FLZCDZMVZRLINQ-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)cc2-c2ccc(-c3ccccc3)cc2)cc1 408726767 UJJYIPIWFYAPBC-UHFFFAOYSA-N 498.413 8.074 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 408732631 STHXOZZDWZPPRF-XUVDGOIQSA-N 469.924 5.170 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(NC(=O)[C@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)c(C)c1 408750342 LQOLQJDZYXPMJH-ODYPEACGSA-N 478.639 5.975 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)cc(Br)c3O)S2)cc1 408768609 YWTGPBBQKXLONU-CQYSBYMNSA-N 484.213 5.079 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408972487 CRJDCWCOBWQMJR-XMMPIXPASA-N 481.415 5.518 0 40 JKAB CC1=C(C(N)=O)[C@H](c2cccc(Cl)c2Cl)NC(SCc2ccc(Cl)c(Cl)c2)=N1 408993592 WPZXUNVRTWVQOJ-KRWDZBQOSA-N 475.228 5.993 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)c1 409020023 YQFVURBZCAZYCD-UHFFFAOYSA-N 466.390 5.736 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409061982 KZNXGLKDNOVQML-NDENLUEZSA-N 466.386 6.417 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)Cc2ccccc2Cl)cc1 409067873 ZYUFZYXIFCFHEB-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Br)cc1 409080307 MZBSRNBJTZDHRY-MOSHPQCFSA-N 485.378 5.262 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O[C@@H](C)CC)c(OCC)c3)C2=O)cc1 409174087 LFCBGNPAWMGRSM-BDFKGGEMSA-N 498.601 5.336 0 40 JKAB O=C(COC(=O)c1ccc(COc2ccc(Br)cc2)cc1)c1ccc2ccccc2c1 409184540 YYPZLFWBGBWPIM-UHFFFAOYSA-N 475.338 6.221 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O 409237369 WFDIOYXNTOMBGF-DEDYPNTBSA-N 451.320 5.094 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 409325131 XAKXJZPRJFXNNN-UHFFFAOYSA-N 450.604 5.480 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409411152 DLPWVDHLABMYKH-UHFFFAOYSA-N 491.440 6.007 0 40 JKAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)CCC3CCCCC3)C[C@H]2Oc2ccccc2C1=O 643582319 RYIVSLUZZTWCAU-VSGBNLITSA-N 498.708 5.838 0 40 JKAB CCOc1ccc(CC(=O)N2CCCCCCN(CC)C(=O)c3ccccc3OC[C@@H]2C(C)C)cc1 643584964 YOVMKAUVTTULHL-HHHXNRCGSA-N 494.676 5.596 0 40 JKAB CCc1cccc(CC)c1-n1c[n+](-c2c(CC)cccc2CC)c2c1-c1cccc3cccc-2c13 1987972965 GGSJGXUUIIHYHV-UHFFFAOYSA-N 457.641 7.804 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccccc3OC)cc2c1 884439 GGGSBRSRTMGEIU-UHFFFAOYSA-N 463.628 5.560 0 40 JKAB CCOc1ccc([C@H]2C(c3nc4ccccc4s3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 1100583 PVZHYBGRBZTSSA-NRFANRHFSA-N 463.515 5.057 0 40 JKAB CCc1cc([C@@H](c2ccc(Cl)cc2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 1298738 MCAJCHWSQJAFQF-HSZRJFAPSA-N 454.039 5.553 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(NC(=O)c3cccc(F)c3)c2)nnc1-c1cccs1 1342512 JFXMWMAULMGYQR-UHFFFAOYSA-N 481.578 5.149 0 40 JKAB Cc1sc(NC(=O)COc2ccc(Cl)cc2)nc1-c1ccc2c(c1)CCN2C(=O)C1CC1 1366412 SCOAVPLVTCKCKY-UHFFFAOYSA-N 467.978 5.089 0 40 JKAB CC(C)(C)c1ccc(C(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCC2)cc1 1378055 BCWGZEKDTQHGFO-UHFFFAOYSA-N 460.574 5.182 0 40 JKAB Cc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n(-c3ccc(Cl)cc3)c(=O)c2c1C 2143150 WHQREUMLLGRYBN-KBPBESRZSA-N 476.067 5.599 0 40 JKAB COc1cc(OC)c(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)cc1Cl 2148678 JMWOVLYTCDPQFL-UHFFFAOYSA-N 465.889 5.148 0 40 JKAB biogenic COc1ccccc1[C@@H]1N(c2ccc(Cl)cc2)N=C(C(C)=O)N1c1ccc(N2CCCC2)cc1 2177875 PGHLIMUYUSXGAJ-MHZLTWQESA-N 474.992 5.877 0 40 JKAB CCCCOC(=O)c1ccc(N[C@H](c2ccc(OC)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 2279417 MMRYVCLFPAKJBJ-MUUNZHRXSA-N 499.611 5.651 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 2292681 OMJYEGJGIVBIPP-WBVHZDCISA-N 489.712 6.756 0 40 JKAB CCOC(=O)c1c(CNc2ccccc2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 2322440 FOAPTWWCZCEKRG-UHFFFAOYSA-N 479.374 6.190 0 40 JKAB CCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1cc(OC)c(OC)c(OC)c1 2382307 XZZITRNKAUEREN-UVMFRMCBSA-N 484.533 5.529 0 40 JKAB COc1ccc(-c2cn3c(C(=O)NC4CCCCC4)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1 2413834 AYDGITVZYFELCV-UHFFFAOYSA-N 485.603 6.621 0 40 JKAB O=S(=O)(Nc1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccc2ccccc2c1 2571148 QEJYQHAUJYMMGS-UHFFFAOYSA-N 494.947 6.859 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)NCCc1ccc(Cl)cc1Cl 2640539 WOXZJQMCDNGKBN-UHFFFAOYSA-N 490.437 5.409 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1[C@@H](CC)N(C)C 2663341 YAMLUCXCQZKBTJ-MRXNPFEDSA-N 477.984 5.494 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1 2694998 ZYSYDZMEPVPLOC-UHFFFAOYSA-N 491.638 5.242 0 40 JKAB CCOc1ccc(NC(=O)CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(C)cc2)cc1 2721827 BQXWBOJYAJPSEQ-UHFFFAOYSA-N 498.582 5.205 0 40 JKAB CCn1cc(-c2cc(C(=O)NCCCn3nc(C(F)(F)F)cc3C3CC3)c3ccccc3n2)c(C)n1 2805265 OWXZGOHBAPTKMD-UHFFFAOYSA-N 496.537 5.339 0 40 JKAB COc1ccc(CC(=O)Nc2ccc(-c3noc(COc4ccc(Br)cc4)n3)cc2)cc1 2930880 XQADSTFEWSNBTD-UHFFFAOYSA-N 494.345 5.268 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)c1ccnc2nc(SCc3c(F)cccc3Cl)nn12 3110965 PTNVLEQBZBAELP-LLVKDONJSA-N 483.783 6.656 0 40 JKAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccc(C(C)(C)C)cc4)cc3)ccc12 3260271 DVIVJKGMXFIYFX-UHFFFAOYSA-N 499.563 5.773 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl 3280651 JBWBYIGGJAGRJS-UHFFFAOYSA-N 468.258 6.796 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccc(C)cc2)cc1 3286419 REJDCTZVAPXIQL-UHFFFAOYSA-N 454.599 5.623 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(Cl)s1 3293678 IMXJUHRZJNGPDZ-UHFFFAOYSA-N 467.066 5.890 0 40 JKAB C[C@@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)N1CCCc2ccccc21 3314615 VSGUYFPNXZSQQN-CYBMUJFWSA-N 455.992 6.065 0 40 JKAB COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)c2cc(C)c(C)cc2C)cc1 3355810 MMNWRMAPKJBYMM-UHFFFAOYSA-N 473.598 5.755 0 40 JKAB COc1ccc(Cl)cc1-c1n[nH]c(SCCCC(=O)c2ccc(Br)cc2)n1 3361170 ZBDFDXIOECAHHK-UHFFFAOYSA-N 466.788 5.651 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1ccc(Br)s1 3361708 COVPXGIZRRVCEK-UHFFFAOYSA-N 492.370 6.012 0 40 JKAB CC(=O)[C@H](Sc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)c1ccccc1 3364002 YISHWTYBUJCZLT-QHCPKHFHSA-N 488.663 6.592 0 40 JKAB CCn1c(SCC(=O)OCc2csc(-c3ccccc3OC)n2)nnc1-c1ccccc1C 3443983 ZRJVYKBISMEWOG-UHFFFAOYSA-N 480.615 5.241 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1cc(Cl)cc(Cl)c1 4427908 ZLWMDZZXEKMAMO-UHFFFAOYSA-N 453.350 6.600 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)cc1 5949838 LIPMOXGJXNMREI-INIZCTEOSA-N 461.612 6.267 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(C)c4OC)cc3)nc2c1 5949861 JHVQOLAEMBKSBO-INIZCTEOSA-N 473.598 6.452 0 40 JKAB CCC(C)(C)[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(C)cc4)c4ccccc43)c2C1 6059794 CVXRKJLOGGTLJH-IBGZPJMESA-N 461.627 7.236 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cc(-c2ccccc2)nc2ccccc12 8685600 RBWBPJCJKURJSA-UHFFFAOYSA-N 483.549 5.226 0 40 JKAB aggregator Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1 8687021 PISKCYGQQAINRK-XMMPIXPASA-N 485.053 5.209 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccc(-c3nc(C)cs3)cc2)cc1 8708131 ZWWGSWIEYMCOMX-UHFFFAOYSA-N 473.554 5.397 0 40 JKAB CCOc1cc(-c2ccc(O)c(OC)c2)c/c(=N\c2ccc(OC)cc2OC)c2c(C)oc(C)c12 8762416 JGBNUNPOHKWZKH-QUPMIFSKSA-N 475.541 6.079 0 40 JKAB biogenic COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(F)cc3F)nn2)s1 8875894 MYKOGTRRSPGRBA-UHFFFAOYSA-N 484.553 5.593 0 40 JKAB COc1ccc(Cl)c(N2C[C@H](c3nc4ccccc4n3Cc3c(F)cccc3Cl)CC2=O)c1 8915804 LBGUEIPGFIXLLL-OAHLLOKOSA-N 484.358 6.060 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Cl)c2)N1C[C@H](c1ccco1)N1CCCC1 8917521 WSSIJEFYACYBJC-YKSBVNFPSA-N 474.944 5.422 0 40 JKAB C[C@H](Sc1ncc(C(F)(F)F)cc1Cl)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 8938490 TYKNZIZVDPPTJU-QMMMGPOBSA-N 457.886 6.165 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)c3c(C)noc3n2)c(C)o1 9050679 CDZJTXAOUKYCEU-UHFFFAOYSA-N 482.544 5.645 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116254 WWLNTNUASDGFJJ-UHFFFAOYSA-N 498.608 5.383 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(F)cc3)sc2c1 9187023 WWUWKARQCSRVLW-QHCPKHFHSA-N 470.525 6.415 0 40 JKAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1F 9225617 NNHDPXRUPWJVDM-XMMPIXPASA-N 452.938 5.267 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1Cc1c(F)cccc1Cl 9233262 ILVILLUJSYTJJL-GIJQJNRQSA-N 482.747 7.282 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3ccccc3)o2)C(=O)N1Cc1ccccc1Br 9233983 OJCHUUXIQOJZMC-LDADJPATSA-N 472.385 6.430 0 40 JKAB CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(Oc4ccccc4)cc3)sc2c1 9241661 WTQRTUMUBAUOQG-UHFFFAOYSA-N 481.577 6.729 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2Cl)C[C@H](c2ccccc2)N3)cc1 9281298 DCRADOGIAWAJEU-RGOCZMNTSA-N 485.975 5.738 0 40 JKAB Cc1cccc(-n2c(CNC(=O)c3cccs3)nnc2SCc2ccc(Br)cc2)c1 9369090 WZEYEASWAKJQDY-UHFFFAOYSA-N 499.459 5.622 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)Nc1cccc2ccccc12 9394657 PFAUGQMRXYNAFA-UHFFFAOYSA-N 485.634 6.017 0 40 JKAB O=C(Nc1ccccc1)c1cccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)c1 9404279 YMUAHANHEQCZJB-UHFFFAOYSA-N 495.380 7.055 0 40 JKAB CCOc1cc(C(=O)N[C@@H]2Sc3c(ccc4ccccc34)N2C)cc(OCC)c1OCC 9404846 CKGMWSFUHKRQQE-VWLOTQADSA-N 452.576 5.291 0 40 JKAB Cc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 9499027 OFHASLVZYXRIOM-AREMUKBSSA-N 458.005 6.184 0 40 JKAB COc1ccc(CC(=O)Nc2c(C(=O)Nc3ccc(F)c(Cl)c3)oc3ccccc23)cc1OC 9518382 IIHQZVZOMFAYQM-UHFFFAOYSA-N 482.895 5.676 0 40 JKAB Cc1ncc(CO)c2cc(C(=O)Nc3cccc4ccccc34)/c(=N/c3cccc4ccccc34)oc12 9524538 LRWCJCNYOVPFNP-NMSHJFGGSA-N 485.543 6.420 0 40 JKAB Cc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1 9524989 RVTBVUOUNNVPTA-UHFFFAOYSA-N 491.638 5.236 0 40 JKAB Cc1nc2sc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc3c2c2c1COC(C)(C)C2 9592542 LJKIGUOEFHIORH-UHFFFAOYSA-N 480.637 6.606 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(O)c2)n2nc(-c3cccc(Cl)c3)nc2N1 9637958 HBDPMXDPYBHBPK-JOCHJYFZSA-N 457.921 5.232 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)c1C 9666259 YQDYEWSYDLZQEE-UHFFFAOYSA-N 450.514 5.560 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C(=O)N(C)C)c2ccccc2)n1-c1ccc(Cl)cc1 9671037 RBOBPPYOPDLHGU-JOCHJYFZSA-N 479.005 5.518 0 40 JKAB O=C(O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(Br)cc2)cc1 9679098 NXYADJMTIIHYSA-JOCHJYFZSA-N 474.314 5.287 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Br)cc2)nc2cc(-c3ccc(Cl)cc3)nn12 9907400 ZYGSAXDHFRSPBQ-UHFFFAOYSA-N 452.661 6.498 0 40 JKAB Cc1nc(COc2cccc(/C=C/C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)c2)cs1 10034948 RCSYAZVOPRMDCW-BWAMLYQTSA-N 462.571 5.179 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4cccc(Cl)c4Cl)ccc3o2)cc(OC)c1OC 10120168 NRVXCTABBICXDI-UHFFFAOYSA-N 473.312 6.080 0 40 JKAB COc1ccc(N(CCCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1Cl 10313851 LWFIGSVMXHMWQW-UHFFFAOYSA-N 499.338 5.206 0 40 JKAB Cc1ccc(C)c(CSc2nc3c(c(=O)n2-c2ccc(OC(F)(F)F)cc2)SCC3)c1 12140608 ILBMFKLQVKMIJO-UHFFFAOYSA-N 464.534 5.688 0 40 JKAB Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3ccc(Cl)cc3)cc(-c3ccco3)c12 12250431 KFGSXFOWAMJEEF-UHFFFAOYSA-N 463.921 6.850 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1c(F)cccc1Cl 12311660 OQHSGBDBKIHEOC-QFIPXVFZSA-N 467.997 6.101 0 40 JKAB CC(C)(C)c1ccc(-c2nn(CNc3ccc(I)cc3)c(=S)o2)cc1 12401131 OYIDUSVYIYMFMR-UHFFFAOYSA-N 465.360 5.844 0 40 JKAB COc1ccc2nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C)cc3Br)c2c1 12489604 IBNGVWFVFSOAMI-UHFFFAOYSA-N 494.414 6.107 0 40 JKAB O=C(CCCSc1nc2ccccc2[nH]1)Nc1nnc(SCc2ccc(Cl)cc2)s1 12551382 KJPZTFPZTDFZCG-UHFFFAOYSA-N 476.052 5.871 0 40 JKAB Cc1ccc2nc(NP3(=O)Oc4ccccc4OCCOCCOc4ccccc4O3)sc2c1 12563670 LYOXHOLDGFFFDA-UHFFFAOYSA-N 498.497 6.071 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)Nc1c(Cl)cccc1Cl 12575137 LTADHFCTLGSQHE-SIBCGJTDSA-N 483.162 9.158 0 40 JKAB C[C@@H]1C[C@@H](NC(=O)NCCCCCCNC(=O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)CC(C)(C)C1 12630107 RSXICVZWVHYNBS-GXRSIYKFSA-N 450.712 5.575 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)cc1 12639508 SBUCDLUYNDIHCZ-AWEZNQCLSA-N 481.643 5.601 0 40 JKAB CC(C)(C)c1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 12644606 UZPAUDHPJLNOLE-UHFFFAOYSA-N 464.027 5.559 0 40 JKAB CCCCCC1CCC(c2ccc(NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)cc2)CC1 12858296 LXDAVXCTBVJZLW-UHFFFAOYSA-N 499.482 9.063 0 40 JKAB O=C(c1ccccc1Cl)N1N=C(c2cccs2)C[C@@H]1c1cc2ccccc2nc1Cl 13027672 XVQJAUYPAFPPEJ-HXUWFJFHSA-N 452.366 6.595 0 40 JKAB C[C@@H](Sc1ncnc2sc3c(c12)CCC3)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 13108033 HYHRDLHREXZPQD-GFCCVEGCSA-N 462.625 5.998 0 40 JKAB COc1cc(C(=O)Nc2ccc3c(c2)CCC3)cc(Br)c1OCc1ccccc1 13109430 LOKYTJKTQWGUFQ-UHFFFAOYSA-N 452.348 5.778 0 40 JKAB Cc1noc(C)c1COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(C(C)(C)C)cc1)CC2 13134071 NOXXCWCPUBBGTN-LTGZKZEYSA-N 466.581 6.981 0 40 JKAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 13135032 MHVRCUCRGMLRIK-UHFFFAOYSA-N 495.674 5.292 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(-n4nc(C)cc4C)cc3)nnc2-c2ccc(Cl)cc2)cc1 13148052 CJLBEJPYLUHZFI-UHFFFAOYSA-N 486.044 6.991 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)o1 13497538 HINFRSWQSXCEBF-RUZDIDTESA-N 466.603 5.030 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccc3c(c2)nc(C)n3C)c2ccc(C)cc2)cc1 13503378 IBTWVCGVZCRMFG-GDLZYMKVSA-N 494.639 5.945 0 40 JKAB C/C(Cl)=C\CSc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1 13552867 CWSBHLNWCAWYIZ-MDWZMJQESA-N 482.774 5.533 0 40 JKAB CCc1ccc2nc(Cl)c(CN(Cc3cccc(C)c3)C(=O)c3ccccc3OC)cc2c1 13562073 FVJKVVGQOZYPOD-UHFFFAOYSA-N 458.989 6.610 0 40 JKAB CCOc1ccc2cc([C@@H]3CC(c4ccccc4)=NN3C(=O)c3ccccc3F)c(Cl)nc2c1 13644767 IDFWXIGHOXEJIO-VWLOTQADSA-N 473.935 6.418 0 40 JKAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 13646852 PZQFZIARMNUHGB-NRFANRHFSA-N 494.657 5.374 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2CC)cc1 13871533 DNGISFBZKCERBD-CQSZACIVSA-N 479.433 6.038 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1 13953422 PYMZJWVPLBOFKR-UHFFFAOYSA-N 454.526 6.120 0 40 JKAB O=C(COC(=O)c1ccc(Cn2cccn2)cc1)Nc1ccccc1SCc1ccccc1 14018927 FALBFJLWQJVAEN-UHFFFAOYSA-N 457.555 5.019 0 40 JKAB CCOc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1CC 14085442 NAWBPNCSDDVGBP-UHFFFAOYSA-N 451.379 5.401 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)o1 14117307 ZEYOBTYMYLBFHT-GOSISDBHSA-N 459.449 6.129 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)ccc1Cl 14153893 ZWSFFCJWLTZUDO-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 14154742 FFGWHXVJTYRRRN-UHFFFAOYSA-N 488.634 6.340 0 40 JKAB CCOc1cc(CN(Cn2nc(Cc3ccccc3)n(C)c2=S)C2CC2)ccc1OC(F)F 14235984 DAUNZEMRMICALK-UHFFFAOYSA-N 474.577 5.164 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccc2ccccc2c1 14270563 MNBOCZXQNFMHFK-UHFFFAOYSA-N 456.958 6.163 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)ccc3O)nc2c1 14275189 AXYGYYFJHCKPCX-UHFFFAOYSA-N 489.597 5.924 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1Cl 14275461 VIQHTDCUERAPFR-RMKNXTFCSA-N 483.380 6.031 0 40 JKAB Cc1cc(-c2cc(C(=O)N(C)Cc3c(F)cccc3Cl)c3cnn(C(C)C)c3n2)c(C)s1 14806552 XJCPXPVTKVOZKA-UHFFFAOYSA-N 471.001 6.422 0 40 JKAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(C(C)C)cccc3C(C)C)CC2)cc1 16044370 XOSUIBPFHCUQFX-QFIPXVFZSA-N 499.721 5.392 0 40 JKAB Cc1cc(N2N=C(c3ccccc3)C[C@H]2c2ccc(Br)cc2)nc(-c2ccccc2O)n1 16283989 FDRHNEZWUVLVBJ-QHCPKHFHSA-N 485.385 6.276 0 40 JKAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1 16401353 HOBCGLHLXPKLGU-UHFFFAOYSA-N 466.813 5.282 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1 16691513 FYRPOXFQFIKBKM-UHFFFAOYSA-N 481.581 5.408 0 40 JKAB O=C(CCCSc1nc2c(c(C(F)(F)F)n1)CCCC2)Nc1cc(Cl)ccc1Cl 16778551 YIJUDBVRUVTKGK-UHFFFAOYSA-N 464.340 6.192 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4ccccc4)cc2)N3)C1 17085925 BDNYQZROTYMXDY-MBSDFSHPSA-N 460.599 5.972 0 40 JKAB CC1(C)C[C@H](NC(=O)Nc2cc(F)ccc2F)C[C@@](C)(CNC(=O)Nc2cc(F)ccc2F)C1 19075184 XZCPTCLHKJVFBN-UPCLLVRISA-N 480.506 5.771 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2Cl)c(C)c1 20004544 UWSSANRRODPCTR-JOCHJYFZSA-N 491.440 5.447 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C)cc2)cc1Cl 20105070 KUVRZTIKGGDGKX-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 20140053 PKMFVEIPAADXNN-UHFFFAOYSA-N 458.297 6.267 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCSc1ccccc1 20239816 SQTDGJKGNBVIDP-UHFFFAOYSA-N 495.453 5.097 0 40 JKAB Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 20491153 HJGIIRCBPKDAPK-UIOOFZCWSA-N 496.636 5.790 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3n2)cc1 20610177 PTJQIAAROCLDFR-UHFFFAOYSA-N 477.351 6.802 0 40 JKAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 20686674 ZSFZLOGYCIJBGY-NRFANRHFSA-N 491.638 5.499 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCC(Cc2ccccc2)CC1 20716563 TVXQRGKGYWCOIQ-NDEPHWFRSA-N 454.570 5.827 0 40 JKAB CCn1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c(=O)c2cc(OC)ccc21 22236000 AAVOVZYSTYDVGX-UHFFFAOYSA-N 460.917 5.167 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22322597 CVIFXIAIYZILEH-JOCHJYFZSA-N 480.630 5.083 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22429920 LSORLIZVFKYYKI-QGZVFWFLSA-N 477.413 5.375 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430148 HQMLPEVEASZESU-XMMPIXPASA-N 450.604 5.075 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22431813 IKMJVGKKJHRPSJ-XMMPIXPASA-N 485.049 5.728 0 40 JKAB COc1ccc(NC(=O)c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2F)c(OC)c1 22462853 SAGCWBQMTWBQIQ-UHFFFAOYSA-N 450.897 6.272 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccccc1 22523414 MHEJBUZGTHNONO-UHSQPCAPSA-N 472.654 6.021 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(C)c(O)c(-c2nc3ccccc3s2)c1 22572719 AXPUGOLSZQCATC-UHFFFAOYSA-N 463.584 5.421 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)Nc1ccc(Cl)c(C(F)(F)F)c1 22765782 WHVDRFFJDSNDKK-XYPWUTKMSA-N 496.913 5.315 0 40 JKAB Clc1ccccc1CN1CCO[C@H](CSc2nnc(-c3ccncc3)n2Cc2ccccc2)C1 24002145 XPKWJBLBIIECDZ-QHCPKHFHSA-N 492.048 5.035 0 40 JKAB CC(C)Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1ccccc1F 32636345 QFGOOKHIXKMKIL-UHFFFAOYSA-N 465.579 5.255 0 40 JKAB CCOc1ccccc1N(C(=O)CCn1c(=O)n(C)c2ccccc21)c1nc2ccccc2s1 32878853 ULSYTEYUQKNAFG-UHFFFAOYSA-N 472.570 5.103 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)Nc2ccc(Cl)cc2)cc1 32950827 GAYSPAFQUXACAQ-UHFFFAOYSA-N 497.041 6.454 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccco4)sc3c2)cc1F 33320710 IIHWALAJTXYJPM-UHFFFAOYSA-N 470.551 5.389 0 40 JKAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1OC 33730904 QJLPXAZWQNVILW-LTVXRPFTSA-N 463.618 5.735 0 40 JKAB biogenic CCC(C)(C)[C@@H]1C/C(=C/c2ccccc2Br)c2nc3ccccc3c(C(=O)O)c2C1 34721234 CGGOICWGPIKSBN-MTMYEVCSSA-N 464.403 7.235 0 40 JKAB CC(C)C[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S 35039521 UTEWSVRFNYDIJL-FUNKKEAFSA-N 476.019 5.620 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc4ccccc34)ccc2Cl)c1 35074045 VDGWKQPBRVHEPR-UHFFFAOYSA-N 450.947 5.855 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)c2)cc1 44848307 ARFIBMLISHPLQH-UHFFFAOYSA-N 483.568 5.251 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)NCc1cccc(C(F)(F)F)c1 57486781 SCCQRWULASBXDZ-UHFFFAOYSA-N 460.843 5.194 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2)nc2ccsc2c1=O 57488868 BSMLPYIYJGYFKJ-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB C[C@@H](OC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)c1ccc2c(c1)Nc1ccccc1S2 57997316 OYAVKGVCSNCLOY-MRXNPFEDSA-N 458.539 5.462 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc4ccccc34)n2)cc1 58960191 IGPBHXBVRDNDDS-UHFFFAOYSA-N 453.489 6.355 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1 59417620 BPBJDQLGZYAKGJ-UHFFFAOYSA-N 488.722 8.074 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12 59433388 UWPLAYRXNGLOPT-VUUXHMSQSA-N 481.901 6.320 0 40 JKAB CCOC(=O)CC1=CC(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)=Nc2ccccc2N1 64869933 CCTBPTRYXXCITC-ZDUSSCGKSA-N 461.946 5.532 0 40 JKAB Cc1cccc(-n2nc(-c3nc(-c4cccc(Br)c4)no3)c3ccccc3c2=O)c1 64949769 JVIYSAJPABTZFC-UHFFFAOYSA-N 459.303 5.174 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)Nc1cc(F)cc(F)c1 67689445 FSDILHKGAOOXOS-UHFFFAOYSA-N 471.916 5.107 0 40 JKAB Cc1sc2nc(CN3CCCC3)nc(S[C@@H](C)c3nc(N)nc(Nc4ccccc4)n3)c2c1C 69492184 IZFRNLJSLZUKPJ-INIZCTEOSA-N 492.678 5.268 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CC[C@@H](C)CO4)[C@@H](C)[C@@H]32)C1 70691582 LVRAKYNQYKVPIK-MNTDSAFUSA-N 458.683 6.365 0 40 JKAB biogenic O=S(=O)(N=[S@@](=O)(c1ccccc1)[C@@H](F)c1ccc(Br)cc1)c1ccccc1 71256990 GXZXKVBTTPNYCL-NIYFSFCBSA-N 468.369 5.333 0 40 JKAB O=C(N/C=C\c1cc(Cl)cc(Cl)c1)[C@H](c1csc2ccc(Cl)cc12)P(=O)(O)O 71602552 AAWWTPVQFZNTEM-LIMHQNJXSA-N 476.705 5.867 0 40 JKAB COc1ccc(/C=C2/N=C(SCc3cn4ccsc4n3)N(c3cc(C)cc(C)c3)C2=O)cc1 89585311 AGGBVJDIUDKATQ-LPYMAVHISA-N 474.611 5.698 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(O)=C2[C@@H]1c1ccc(Cl)cc1 100426195 QQWJBMJEMJJMIA-WRONEBCDSA-N 486.999 7.309 0 40 JKAB Cc1ccc([C@@H](CCNC(=O)C[C@H](c2ccccc2)[C@H]2CCOCC2(C)C)c2ccco2)cc1 102810298 DYVFNSJWOYKOKU-ZONZVBGPSA-N 459.630 6.463 0 40 JKAB O=C(c1ccccc1)[C@@H]1C(c2ccccc2OCc2ccccc2)=NO[C@]12C(=O)Nc1ccccc12 102898418 QIFGPFQHAXVCHI-YZNIXAGQSA-N 474.516 5.347 0 40 JKAB CC(C)(C)C1=C[C@@]2(C(C)(C)C)[C@H]1[C@H]1C=C[C@H]2n2c(=O)n([C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)c(=O)n21 104293580 YCUICLKUNQFEOC-HUSSIPIUSA-N 451.655 5.499 0 40 JKAB CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@H]13 105366192 FYZFYVOGEUZQNZ-UFKBGXFVSA-N 491.628 5.407 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 108862153 QKQPMFNHNDGCHO-ZKNHNOBHSA-N 471.573 5.085 0 40 JKAB COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1C[C@H]2CN(C)C[C@@H]2C1 117147301 HVXKQKFEHMGHSL-GJZGRUSLSA-N 491.394 5.795 0 40 JKAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 216438793 HKARIFBZVSJGDD-LJQANCHMSA-N 460.555 5.355 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c(C)c1 222400555 YKZHEVOCXRDOPM-DJUAPZDMSA-N 473.998 5.255 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 222480665 ZAPSQDMPJMAIGP-VWLOTQADSA-N 479.020 5.030 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(F)cccc1Cl)[C@H](C)C(=O)NC(C)(C)C 222679219 OCIHEMHRJHQZCX-QGZVFWFLSA-N 465.034 5.353 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222709223 JGMREAXAKVFUSU-MHZLTWQESA-N 493.047 5.440 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Br)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222773207 COYYSTTYLLXXJG-INIZCTEOSA-N 495.845 5.122 0 40 JKAB CN(c1ccc(C(=O)NCc2cccc3ccccc23)cc1)S(=O)(=O)c1ccc(Cl)cc1 222848583 AVIIMJJMDVZIII-UHFFFAOYSA-N 464.974 5.248 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 223136252 AUTPBQVQSXMVCD-CVEARBPZSA-N 485.452 5.698 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)cc1 223218944 FFVAZOQRSVPIFC-AMCKHAKVSA-N 476.598 5.255 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 223220760 XBMWGUXVCKIZFV-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 223353966 BHNQUTNWURRJKF-VWLOTQADSA-N 499.051 5.489 0 40 JKAB O=C(NCc1ccncc1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223436171 NYVRGOZYCLBSQE-NDEPHWFRSA-N 499.998 5.200 0 40 JKAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 223551948 VDRWIBTULKEMFR-DEOSSOPVSA-N 456.630 5.820 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 223897296 NROBJATUMLXTOQ-FQEVSTJZSA-N 469.384 5.235 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 223931888 FZAWKYNBJSKBPP-INIZCTEOSA-N 497.463 5.842 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 223973479 LFYNXQKUSLXIAW-IBGZPJMESA-N 497.466 6.555 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1NC(=O)C(C)C 224082292 VEDMSCPKVBTPKP-FTJBHMTQSA-N 496.640 5.347 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 224153757 VFBJPVRSRIUQBT-SANMLTNESA-N 463.021 5.357 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 224286443 PNLFATWTCODMAE-RUZDIDTESA-N 483.439 5.702 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 224414750 WCZLNPHHQYTFHA-DHIUTWEWSA-N 493.947 6.009 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 224446003 YACZQVLADUNLKG-XZOQPEGZSA-N 459.502 5.356 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1C 224573549 CHTRPJAVMUEYCC-SANMLTNESA-N 497.466 6.011 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1COc1ccc2ccccc2c1 224647496 JYMIEQVOEFDLRO-JOCHJYFZSA-N 453.582 6.569 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)cc2)c1 224717509 LRQBIHVWHIOGQX-UHFFFAOYSA-N 492.519 5.070 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccn(C4CCCC4)c3)cc2)cc1 224722343 DDPLFGBFTRHRJB-VMPREFPWSA-N 494.664 7.276 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(Cl)c1 224732616 WMPDTIWMFXCDJD-INIZCTEOSA-N 477.830 5.121 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccn(C(C)(C)C)c3)cc2)cc1 224734759 NCVLWULZLVCXGR-RRPNLBNLSA-N 498.652 6.616 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)c1 224849652 NJHOYZBTFKYVQF-RRPNLBNLSA-N 484.625 5.683 0 40 JKAB O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 224928497 CZBBJQXGODSDQE-UHFFFAOYSA-N 453.630 5.994 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(Cl)c2)c1 224966580 QOVKEMLJJOXMOL-JWQCQUIFSA-N 491.016 5.720 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3C)cc2Cl)CC1 224992956 IHEKAUHFBYQNST-BJKOFHAPSA-N 466.054 5.487 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225003387 GVHSCOCZIQECPJ-GOSISDBHSA-N 461.433 5.445 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1C1CCCC1 225026622 BPEQAFXSAKSQQO-VXKWHMMOSA-N 468.420 6.019 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 225057310 XTKQPUHBGLRGII-ZWKOTPCHSA-N 465.034 5.353 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc2ccccc12 225223277 YXDHUWMNZIXVNX-LJQANCHMSA-N 497.433 5.315 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225247348 CLHNFFQTWRFNJO-LJAQVGFWSA-N 484.640 5.463 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 225314203 GMNJDPRQIPQNQI-HHHXNRCGSA-N 472.629 5.239 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)N[C@@H](C)CC)cc1 225335963 KVZYCVXHYTWQKV-DLBZAZTESA-N 465.421 5.267 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2)o1)Nc1ccccc1 225535776 XDRKLLGJPOBEHI-IZZNHLLZSA-N 486.572 5.482 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c(C)[nH]1 225699333 MGSRHISBKHFPFX-FTJBHMTQSA-N 469.614 5.181 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225742895 BWNVXSOTWBNWRV-UHFFFAOYSA-N 452.601 5.037 0 40 JKAB O=c1sc2cc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)ccc2n1Cc1ccccc1Cl 225803972 PVFQYZZLWROOTK-UHFFFAOYSA-N 489.062 5.012 0 40 JKAB CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc(Cl)cc3)n2)CC1 225934263 BNKHANVDXQZTEZ-SFHVURJKSA-N 473.090 5.232 0 40 JKAB Cc1ccc(CN(CC(=O)NCc2cccc3ccccc23)S(=O)(=O)c2ccc(Cl)cc2)cc1 226017727 QGGSBLSWRGJALE-UHFFFAOYSA-N 493.028 5.309 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@@H]2C 226094161 SSDSQPKRIWBABE-LBPRGKRZSA-N 490.195 5.513 0 40 JKAB C[C@@H](OC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C[C@@H](c4ccccc4)[C@H]3C2)cc1)C(=O)c1ccccc1 226404048 POUUQZGFKYJEAO-CLGNVPBUSA-N 493.559 5.044 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)cc1NC(=O)c1ccc(Cl)cc1 408557373 GUOYUDUCTQJEQE-UHFFFAOYSA-N 495.384 5.454 0 40 JKAB COc1ccc(NC(=O)COc2ccc(CNc3ccc(C)c(C)c3)cc2Br)cc1 408558551 UVTNYFKIYKYMFM-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB Oc1nc(CSc2nc3c(c(C(F)(F)F)n2)CCCC3)nc2sc3c(c12)CCCC3 408583992 ZDVLAKVDYCFZOP-UHFFFAOYSA-N 452.527 5.256 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 408597525 XGNPJXSTQNVDQT-GFCCVEGCSA-N 481.323 5.052 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408616826 BFVVAYCRLBXTEZ-INIZCTEOSA-N 462.493 5.306 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccco4)cc3)ccc21 408618378 FYQNMPMYBXYLKL-LJAQVGFWSA-N 495.604 6.434 0 40 JKAB CC(C)Oc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 408620662 QDAOLUVWYRUBEZ-MHZLTWQESA-N 460.599 5.543 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3Cl)C2)cc1Cl 408622995 OLZQUHQWCKKJKP-ZDUSSCGKSA-N 491.824 5.085 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408627453 ZULIMSBVZMOPJU-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(NC(=O)c4ccccc4)cc3)c3cccc(C)c3n2)cc1 408684618 PJTMEHJUONUBTN-UHFFFAOYSA-N 487.559 6.723 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2cccc(Cl)c2C)cc1 408698491 QEOYYONSCMJVPS-UHFFFAOYSA-N 480.351 5.898 0 40 JKAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 408925779 PSVZGDZAMJAHQJ-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Cl 408932075 SUCRWHFUOMRDHG-GEYIUBJWSA-N 458.967 5.501 0 40 JKAB Oc1c(Br)cc(Br)cc1-c1nc(O)c2c3c(sc2n1)CCCCC3 408994315 YJYFGUFEOWRCJX-UHFFFAOYSA-N 470.186 5.563 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccccc1F 409061864 JHUIRUOLIMUVPH-XKZIYDEJSA-N 469.921 6.308 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 409085902 PBPOULIEUDYMBO-UHFFFAOYSA-N 471.022 5.349 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Cl)cc1 409100387 UXERBVMLIJVVJL-UHFFFAOYSA-N 455.798 6.046 0 40 JKAB O=C1S[C@H](Cc2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1ccc(Cl)cc1 409145299 OCADCIJRHLTZAZ-JOCHJYFZSA-N 455.938 5.865 0 40 JKAB Cc1ccc(-c2cc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)c3ccccc3n2)cc1 409172488 JENFXNKOIAEFCB-PMERELPUSA-N 491.974 7.645 0 40 JKAB Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c(C)n1Cc1ccccc1 409221168 LVZUEETYJCDGBJ-LPYMAVHISA-N 479.989 5.482 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409247331 MWURRUODNVNLPS-WSDLNYQXSA-N 480.923 5.468 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)cc1 409344838 JQNAXEQYRATSJF-UHFFFAOYSA-N 479.631 5.119 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409354623 AGQMHSDWLVGZDK-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB Cc1nc(Nc2ncc(Cc3ccccc3)s2)cc([C@H]2CCCN(C(=O)Cc3ccccc3)C2)n1 585262682 SHBXPEGDETUDSN-QHCPKHFHSA-N 483.641 5.525 0 40 JKAB CN(CCc1ccccc1)C(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1 643576716 ZRXGJADXGKRSPX-UHFFFAOYSA-N 473.617 5.330 0 40 JKAB CCCN1CCCCCCCN(C(=O)c2ncccn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584685 UMSPZJGQAHNEGG-NOZRDPDXSA-N 478.637 5.125 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@@H](c4cccc(Cc5ccc(F)cc5)n4)C3)CCOCC2)c1 2037846251 VUTWIOKTJNIGJK-XMMPIXPASA-N 472.604 5.574 0 40 JKAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)c1 996314 NEATZGXMSYVUMA-UHFFFAOYSA-N 468.509 5.344 0 40 JKAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)Nc2ccccc2Cl)cc1 1378250 AIHAOXLZFBZILD-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB Cc1cc(Cl)cc(Cl)c1OCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1793517 XBZGFWRGHRKNQM-UHFFFAOYSA-N 459.760 6.411 0 40 JKAB O=C(Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1)c1ccc(Cl)cc1Cl 1810902 UUFUYHSMYKNZEG-UHFFFAOYSA-N 482.319 5.292 0 40 JKAB CCSc1nc2c(c(=O)n1-c1cccc(Br)c1)C1(CCCCC1)Cc1ccccc1-2 1827307 CKCLAKWLCMHZOE-UHFFFAOYSA-N 481.459 6.532 0 40 JKAB biogenic CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1ncnc2sc(C)c(C)c12 1896182 ZTKVWHUNVAALGU-UHFFFAOYSA-N 483.640 5.944 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5ccccc5c4)cc3n2)cc1 2145332 FEGUNBRHXPALPZ-UHFFFAOYSA-N 479.609 6.043 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2F)o1 2245475 UTOHSLPQLAYBNB-FQEVSTJZSA-N 468.554 5.791 0 40 JKAB Nc1c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc2n1-c1cccc(Cl)c1 2247698 QXXBZOMBTWOXBO-UHFFFAOYSA-N 462.340 5.393 0 40 JKAB Nc1c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc2n1-c1cc(Cl)cc(Cl)c1 2256036 SAERKQMBPGIRMJ-UHFFFAOYSA-N 496.785 6.046 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(Br)c2)cc1 2256662 PJDJOUFJHHJBQN-ZEQRLZLVSA-N 487.357 5.262 0 40 JKAB CC(C)[C@H]1Cc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 2293366 SLWKCZNCWFNSPJ-OAQYLSRUSA-N 476.623 5.520 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)NC(C)C)cc1 2319912 APXYJXNMXCCQKT-STZFKDTASA-N 472.463 5.270 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1)c1ccccc1 2337054 LOCMQKDEULXGBU-QGZVFWFLSA-N 493.430 5.666 0 40 JKAB O=C(O)c1cc(-c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)nc2ccc(Cl)cc12 2377219 CIQFAVNHTGRZCV-UHFFFAOYSA-N 452.215 7.186 0 40 JKAB CC(C)(C)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 2401375 AIRSJGGMEKZHPZ-IBGZPJMESA-N 495.398 6.059 0 40 JKAB Cc1ccccc1N1CCN(c2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)CC1 2404901 IFMXBYUIEOZKLR-UHFFFAOYSA-N 474.052 6.291 0 40 JKAB O=C(CSc1nc2ccccc2o1)Nc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1 2476588 FPNHJXGKTNVFMK-UHFFFAOYSA-N 490.566 5.431 0 40 JKAB CCc1nc2ccccc2c(C(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c1C 2637785 KJCMPKRCWAGXML-NRFANRHFSA-N 498.579 5.404 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)nc1C 2704390 ITEHDEGPUSTUCE-OAQYLSRUSA-N 488.565 5.608 0 40 JKAB Clc1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1 2714610 KJMAVHBEKKMINA-UHFFFAOYSA-N 459.380 7.049 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCc2ccccc2Cl)cc1 2721740 YQKGAPHTVILUHJ-UHFFFAOYSA-N 462.017 6.490 0 40 JKAB CCc1c(-c2cccc(OC)c2)nn(Cc2cccc(C(F)(F)F)c2)c1-c1cccc(OC)c1 2733343 OIQYENYIBJSNPX-UHFFFAOYSA-N 466.503 6.864 0 40 JKAB CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc12 3144115 JJEXLRJRWOUXKV-UHFFFAOYSA-N 463.555 5.251 0 40 JKAB COc1ccc(OC)c(-n2c(SCC(=O)c3c(C)cc(C)cc3C)nc3ccccc3c2=O)c1 3436083 PCEREQZQCGLISS-UHFFFAOYSA-N 474.582 5.303 0 40 JKAB Nn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(Cl)cc1Cl 3468672 HXXDUMJEQYQXKT-UHFFFAOYSA-N 463.177 5.003 0 40 JKAB CC1(C)O[C@](C)(C(O)(c2cccc3ccccc23)c2cccc3ccccc23)CC[C@@H]1C(=O)O 3845840 IQKVYIVECRLDDW-UHSQPCAPSA-N 454.566 6.277 0 40 JKAB biogenic CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 6074290 ZBINAVRBTYJUIZ-UHFFFAOYSA-N 468.626 6.125 0 40 JKAB CCOc1ccc2nc(-c3ccccc3)nc(S[C@H](C)C(=O)Nc3c(C)cccc3C)c2c1 6631084 QFTZNRXJSKBZLI-LJQANCHMSA-N 457.599 6.432 0 40 JKAB COc1ccccc1/C=C/C1=NN(c2ccc(Br)cc2)[C@H](c2ccccc2OC)C1 8424668 CDOXQQPCCKMAAD-UDFXALJUSA-N 463.375 6.487 0 40 JKAB Cc1ccc(Cc2cnc(NC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)s2)cc1 8612619 DVSZRSZQXOECCI-DEOSSOPVSA-N 454.551 5.749 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3cn(C)c4ccccc34)[C@@H](c3ccc(OC)cc3)C2)cc1 8642706 GPWBIUHSEYZJOQ-AREMUKBSSA-N 485.609 5.666 0 40 JKAB aggregator COc1ccc(N2C(=O)N3C[C@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8789487 AELPBKDBRMRSAF-PIKZIKFNSA-N 467.525 5.015 0 40 JKAB biogenic CCc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810526 AKJZRIPKXNDDRN-UHFFFAOYSA-N 467.349 5.748 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(OC(C)C)cc2)cc1 8817558 NTOSIVCQTRWGLF-AZGAKELHSA-N 483.395 7.032 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1sc2cc(Cl)ccc2c1Cl 8831077 WWYKJJZNOZQPGM-UHFFFAOYSA-N 472.831 6.598 0 40 JKAB Cc1cc(C)c2nc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)sc2c1 8831113 VPGLTEDIQFEJCK-UHFFFAOYSA-N 470.417 5.956 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 8832679 NPFKHLWDASXUIM-GWKQRERASA-N 455.385 7.284 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)Nc3cccc(C)c3C)nn2)s1 8875850 MCJMJALOTPMSRV-UHFFFAOYSA-N 476.627 5.932 0 40 JKAB COc1ccccc1C(=O)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 8923007 NSMRJYQNFZXZEC-XMMPIXPASA-N 456.325 5.009 0 40 JKAB CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC[C@@H]2[C@H]3[C@H]4OC(=O)[C@@]3(CCC4(C)C)CC[C@]21C 8951841 NJVHLJAPSJFFSB-NBYJWESKSA-N 454.695 6.972 0 40 JKAB biogenic Cc1cccc(CN2CCC(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)CC2)c1 9063040 PYPPLMNLTRIWHA-QFIPXVFZSA-N 455.602 5.337 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1OCc1ccccc1 9122138 GQICBJSOGJSFIN-YZNIXAGQSA-N 462.549 6.517 0 40 JKAB Cc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9236996 BEYPDSMRZMIXTB-NHCUHLMSSA-N 461.978 5.305 0 40 JKAB Cc1cc(C)c(O)c(-c2n[nH]c3c2[C@H](c2cccc(OCCC(C)C)c2)N(Cc2cccnc2)C3=O)c1 9243456 MYKLZVYOQKQNRO-NDEPHWFRSA-N 496.611 5.964 0 40 JKAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)c3ccc(Cl)cc3)scc12 9381583 HVWXOBFUFFPKLD-UHFFFAOYSA-N 488.352 5.183 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 9435357 GZPZKDVRTUWDLU-UHFFFAOYSA-N 477.001 5.273 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NCC(=O)N1CC[C@@H](C)Sc2ccccc21 9469418 KLSIGXNCVWCCER-GOSISDBHSA-N 491.613 5.286 0 40 JKAB O=c1[nH]c(CSc2nc3scc(-c4ccco4)c3c(=O)n2-c2ccccc2)nc2ccccc12 9540351 JJNJDKYBYNVMOD-UHFFFAOYSA-N 484.562 5.236 0 40 JKAB COc1ccc(Br)cc1/C=C\C(=O)Nc1cc(C)ccc1NC(=O)c1ccco1 9581520 RTKNUJNADBKGIA-POHAHGRESA-N 455.308 5.263 0 40 JKAB O=C(CCS(=O)(=O)c1ccccc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2 9599554 JYRPDECHOKSNDW-UHFFFAOYSA-N 482.652 5.706 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)cc(=O)c3c2)cc1OC 9660261 AEVSSBIVYXOCLZ-UHFFFAOYSA-N 457.526 6.027 0 40 JKAB biogenic Cn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1cc2ccccc2o1 9892588 BJPPYBJGPUKWCO-UHFFFAOYSA-N 452.624 5.814 0 40 JKAB Cc1ccc(-c2ccc(-c3cc(C(=O)OCC(=O)c4ccccc4)c4cc(C)ccc4n3)cc2)cc1 9933839 YOXZUVWZFBLFEP-UHFFFAOYSA-N 471.556 7.225 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2N1S(=O)(=O)c1ccccc1 10325591 LGQLRNWUBIZTLL-HNNXBMFYSA-N 460.477 5.098 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(Br)cc4)cc3C[C@@H]2C)cc1 10326687 UZWYKPNVUUMVMK-INIZCTEOSA-N 485.403 5.150 0 40 JKAB C[C@H]1C[C@@H](N(C(=O)CSc2ncccn2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 10383984 IUTZOKYSWFITEV-WMZHIEFXSA-N 484.581 5.375 0 40 JKAB Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc(-c3ccc(C(C)C)cc3C(C)C)cs2)cc1 11437207 GPSBCIVZYPDTAC-UHFFFAOYSA-N 491.686 6.925 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)C2CCCC2)c1 12475173 QSMQYJYUGSSXNL-LJAQVGFWSA-N 487.644 5.680 0 40 JKAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)CC1=O 12547097 JCXOBFMLVVSEOL-RTBURBONSA-N 487.566 6.201 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 12617009 HAUGFGNTMVFIDB-UHFFFAOYSA-N 456.542 6.537 0 40 JKAB COc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CCCC4)c(OC)c1 12636142 PNBPWRKOCMRWRK-UHFFFAOYSA-N 455.605 5.196 0 40 JKAB Cc1c(NC(=O)[C@H](C)N[C@H](CCCc2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 12667819 HFKSPCKNAULQJS-WXVAWEFUSA-N 482.628 5.165 0 40 JKAB COc1ccc(C(=O)N(Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1OC 12703852 AZMTUJDQLSFVHR-DEOSSOPVSA-N 482.602 5.109 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)ccc1C 12856386 LMBNPSITBDBUTB-LJQANCHMSA-N 493.654 5.653 0 40 JKAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(Cn2nc(Cc3ccccc3)n(C)c2=S)CC1 12882030 YYTSVMBBPHDVIX-XMMPIXPASA-N 496.652 5.087 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc(C)cc(C)c2)cc1OC 13026438 HKBMTJKPAWVINT-SANMLTNESA-N 476.573 5.361 0 40 JKAB CN(Cc1ccc(Cl)cc1)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H]2CCCO2)c1=S 13070063 XGGGNFDZLVCWKT-HXUWFJFHSA-N 463.434 5.656 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)Cc1cccs1)c1cccc(Cl)c1 13497761 KRUFQMITVYVUDH-HSZRJFAPSA-N 453.995 5.172 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccc(OC)c2)c1 13497946 ZUMANRLKOXTDPL-MHZLTWQESA-N 492.641 5.137 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 13498312 JZBHGIBLHKUEOU-VWLOTQADSA-N 450.579 5.571 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499605 UCFRGZNAHTVUCK-HHHXNRCGSA-N 496.615 5.316 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1ccccn1 13502093 TXORHCAMMORPIL-RUZDIDTESA-N 477.630 5.374 0 40 JKAB COc1cc(OC)cc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 13502313 MQAZUMHCKYFZTN-SANMLTNESA-N 491.563 5.075 0 40 JKAB COc1cccc(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)c1 13960717 ARPBYGZNXQFYNN-UHFFFAOYSA-N 455.302 6.315 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1 14275295 HKTHMUDZPYXAGL-NTEUORMPSA-N 475.595 5.507 0 40 JKAB COc1c(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc2ccccc2c1Br 14277472 AFYWQHFIPRUGMZ-UHFFFAOYSA-N 489.394 7.140 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(I)cn1 14278107 BPVFETSYPQSZHR-XBXARRHUSA-N 485.108 5.905 0 40 JKAB COc1cc(Br)cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c1OC 15016734 MMUPIOYNWAMGOL-JTSKRJEESA-N 471.376 5.770 0 40 JKAB CCOc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc(Br)c1OC 15017638 DZRCYDXOUBFDFO-MBSDFSHPSA-N 485.403 6.160 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCc1ccccc1Br 15305880 UVILSXMFNDDBRM-KGENOOAVSA-N 478.342 5.771 0 40 JKAB COc1ccccc1N1CC(=O)N(c2ccc(Br)cc2)[C@@H](/C(C)=C/c2ccccc2)C1=O 15412531 XRDJBLDQVJFENL-LEJURUINSA-N 491.385 5.310 0 40 JKAB O=C1CCCC[C@H]1Sc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1 15912261 MVXYRBQWGBGZLL-GOSISDBHSA-N 496.352 6.319 0 40 JKAB NC(=O)c1c(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)sc2c1CCC2 16385228 KXLNIZGYNMKNHJ-UHFFFAOYSA-N 480.398 5.029 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@H]2C[C@H](c3ccccc3)CC[C@H]2C1=O 17988509 PJYBQQQPUMLXDM-LSWJPFSZSA-N 472.972 5.974 0 40 JKAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 20047253 WDWSOKWLOLPTCG-IBGZPJMESA-N 452.576 5.073 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 20106772 GYWVNTCHQLAYMI-UHFFFAOYSA-N 452.576 5.436 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3cc(Cl)ccc3n2)c(C)c1 20357080 PQWGUYKGZVTHIZ-UHFFFAOYSA-N 469.028 7.267 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1Cl 20411122 CZXXKTIHADRAHS-UHFFFAOYSA-N 470.963 5.230 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(OCCCC)cc3)sc2c1 20411576 NTIQGEQHDIVHOB-UHFFFAOYSA-N 485.631 5.559 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccc(-c2ccc(F)c(Cl)c2)o1 20611000 CUIUKHCAFLZAEJ-UHFFFAOYSA-N 481.314 6.687 0 40 JKAB CCCOc1ccc([C@H]2C(C(=O)OCC)=C(CCC)Nc3nc4ccccc4n32)cc1OCC 20672293 ZKLILEMIDICUFU-VWLOTQADSA-N 463.578 5.856 0 40 JKAB CC(C)OC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1 20759874 GSYDMFKDGCKMTD-UHFFFAOYSA-N 466.346 5.339 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 22233082 YQLGGQXPBSTHCU-UHFFFAOYSA-N 493.412 5.286 0 40 JKAB Cc1nc(N(C)c2ccccc2)sc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 22245561 HAJJXQOWTCFNAK-UHFFFAOYSA-N 460.525 5.201 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc(OCc2ccccc2)cc1 22535829 MBJWMTLLPDGJNN-UHFFFAOYSA-N 453.929 6.715 0 40 JKAB CCOC(=O)C1=C(C)N[C@@H]2S/C(=C\c3ccsc3)C(=O)N2[C@H]1c1ccc(C(C)C)cc1 22536659 SSPRVRFAHMGCRP-IVDGIXQGSA-N 454.617 5.253 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1C 22606154 VTZLWSPKFYTKDQ-UXHICEINSA-N 497.060 5.896 0 40 JKAB Cc1ccc(C(=O)Nc2c(-c3ccc(F)cc3)nc3sccn23)cc1NC(=O)c1ccco1 23323755 HXTYQIFVVRALTG-UHFFFAOYSA-N 460.490 5.608 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N(C)C(c3ccccc3)c3ccccc3)o2)cc1 24721585 HJFAMIAXZNBIFQ-UHFFFAOYSA-N 486.641 5.923 0 40 JKAB COc1cc(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)ccc1OCC(C)C 24756532 RPONTJYEJLDCRH-UHFFFAOYSA-N 478.614 5.551 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)NC12CC3CC(CC(C3)C1)C2 25397915 VVYHGTWWAJAFNP-UHFFFAOYSA-N 481.017 5.859 0 40 JKAB CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1 26688580 BLTZWXPEMWBGRY-KOEQRZSOSA-N 478.577 5.098 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1nc2ccccc2s1 26961540 AKZOEGMKVZEWLN-UHFFFAOYSA-N 457.584 5.299 0 40 JKAB Nc1c(-c2nc(-c3ccccc3)cs2)c2ccccn2c1C(=O)c1cccc(Br)c1 28295983 OZGOYNIHVRXKOB-UHFFFAOYSA-N 474.383 6.306 0 40 JKAB COc1cc2sc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)nc2cc1Cl 32127479 MGSWVKTXBJOYSO-UHFFFAOYSA-N 484.002 5.664 0 40 JKAB Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NS(=O)(=O)c1cc(Cl)ccc1Cl 32610202 CXQUNZCDAFXSLZ-UHFFFAOYSA-N 494.322 5.663 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccc(F)cc1 32616866 XKYOFCICKJJOFP-HSZRJFAPSA-N 473.935 6.075 0 40 JKAB Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)Nc1ccc(Cl)cc1Cl 32931984 DNJBRPWYZCSORU-UHFFFAOYSA-N 457.741 6.660 0 40 JKAB Cc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)n1-c1ccccc1 33502628 UHOAXCPGXIYTQG-JDXSRQHASA-N 499.596 5.677 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)N[C@H](C)c1ccccc1 33597902 PKKGKQQVSPRNKX-LJQANCHMSA-N 460.603 5.308 0 40 JKAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1 33646352 UKENGNMTXGKIDG-KTYODMBUSA-N 460.980 6.163 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)/C=C(/Cl)c1ccccc1 33782048 ZGFJDJRXIZBZJG-GEHTZBPFSA-N 459.740 9.062 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C2=O)c1 34931650 RKNUKKGZHVMFOM-NDENLUEZSA-N 452.919 5.583 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 35288651 JWEQFTPRNDDLKG-UHFFFAOYSA-N 478.647 5.381 0 40 JKAB COc1ccc(CCn2cnc3c4cc(C)ccc4n(Cc4cccc(Cl)c4)c3c2=O)cc1OC 35400739 JFNUPHKNKXAAIO-UHFFFAOYSA-N 487.987 5.621 0 40 JKAB Cc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)c(Cl)c1 35462438 QYMQYMVCSCGRBW-UHFFFAOYSA-N 483.355 5.436 0 40 JKAB O=c1[nH]c2c(cc1CNc1ccc(C3CCCCC3)cc1)c(-c1ccc(F)cc1)nn2-c1ccccc1 35533928 QLXCMPVZRLEGLO-UHFFFAOYSA-N 492.598 7.180 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2C(F)(F)F)S/C1=C/c1ccc(Br)cc1 35647581 VRWSWELXRXPFKH-VGOFMYFVSA-N 461.690 6.013 0 40 JKAB CCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(Cl)cc45)ccc32)c1-c1ccccc1 40387907 SJOGMEFCPDRNFO-UHFFFAOYSA-N 467.960 5.651 0 40 JKAB CCc1nn2c(nnc3c(=O)n(Cc4ccc(Cl)cc4)ccc32)c1-c1ccc(Cl)cc1 40395891 LATDPZHYJONBQS-UHFFFAOYSA-N 450.329 5.024 0 40 JKAB O=C(C1CCN(Cc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)CC1)N1CCCCC1 49590370 QRTVQNLIIPCRPX-SANMLTNESA-N 499.449 5.281 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)cc1 57489203 FMMYKFKWDKDOEO-UHFFFAOYSA-N 457.527 5.019 0 40 JKAB CC(=O)N1c2ccc(S(=O)(=O)N(c3ccc4[nH]ccc4c3)[C@@H](C)CC(C)C)cc2C[C@@H]1C 58186108 HJUSPKPPVXFBOY-ROUUACIJSA-N 453.608 5.095 0 40 JKAB Cc1ccc(C(=O)Cc2cc3cc(Br)cc(Br)c3oc2=O)c(C)c1 59474329 QRAIQTWSBHMRBW-UHFFFAOYSA-N 450.126 5.360 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(C(c2ccccc2)c2ccccc2)c2ccccc21)c1ccc(Cl)cc1 59497668 NROGYPVXCWYVPG-LJAQVGFWSA-N 467.952 5.937 0 40 JKAB CC(=O)NC1(c2noc(CCC(=O)N(c3ccc4[nH]ccc4c3)[C@@H](C)CC(C)C)n2)CCCCCC1 68842775 HHFYEXMMOMBMSH-FQEVSTJZSA-N 493.652 5.637 0 40 JKAB COC(=O)c1cc(NC(=O)c2cccc(Cl)c2)c(=O)oc1/C=C/Nc1cc(C)cc(C)c1 100278181 ZARKBFWTOBTNDW-BQYQJAHWSA-N 452.894 5.032 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(Cl)cc1 100425250 WJBUYSZQSZMZHP-PIIWDFAUSA-N 456.973 7.300 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3cccs3)s/c(=N\c3ccccc3)n2Cc2ccccc2)cc1 100904978 UEHMJFADQGRNRX-ZIADKAODSA-N 481.646 7.120 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N[C@@H](c4ccc(OC)c(OC)c4)C3=C(O)C2)cc1 101165117 HAHGJXQYHCBUIU-VKGTZQKMSA-N 456.542 6.341 0 40 JKAB O=C(Nc1nc2ccc(Br)cc2s1)C12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 102081964 BMTPKKTZVXFIAN-FNZWZJOASA-N 467.432 6.536 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(N4CCOCC4)c(Cl)c3)o2)cc1C 107663900 UAKCTZPKFOAYRG-UHFFFAOYSA-N 469.994 5.180 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)ccc2N2CCCCC2)cc1 108886631 FTDNBAPYDSAPNP-ACRUOGEOSA-N 497.661 5.251 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@H](CC[C@@H](C)CO)[C@@H](C)[C@@H]32)C1 118936388 REUCWNZILVOVIL-ZYXNIJTGSA-N 460.699 5.999 0 40 JKAB O=C1S/C(=C/c2ccccc2OCCOc2ccccc2)C(=O)N1Cc1cccc2ccccc12 214952861 GSAWMZHYYIXMPZ-ZXVVBBHZSA-N 481.573 6.534 0 40 JKAB Cc1nc(C)c(-c2cc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)c3ccccc3n2)s1 215696246 IARBPFQWOVZIMM-UHFFFAOYSA-N 478.573 6.682 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 222489950 NKZVZHVLYLZZRS-VWLOTQADSA-N 479.020 5.228 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222940991 IVYZTBPDGKPIOL-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1 223091130 HQWBYDVJGSSFCU-IRXDYDNUSA-N 495.458 5.153 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 223136703 ZLKHDNMQNBMVQV-NRFANRHFSA-N 491.495 5.404 0 40 JKAB CSc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1NC(=O)C(C)C 223179786 RHDWFZDZVSETPK-UHFFFAOYSA-N 454.617 5.071 0 40 JKAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccc(OC)cc3)ccc21 223198099 ZOSMWCGJWYGUJD-UHFFFAOYSA-N 486.977 5.241 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 223431622 OOGMUIDDQKWBHQ-LOSJGSFVSA-N 458.562 5.193 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 223962879 VPDMOSCNNCKGAK-GOSISDBHSA-N 451.032 5.704 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c2ccccc2O1 223973057 KQZKTKDSGHLKCP-RUZDIDTESA-N 492.641 5.465 0 40 JKAB COc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c1 224037347 DPHIHBPESKJZGK-QHCPKHFHSA-N 484.640 5.693 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1cccc(Cl)c1 224152962 BPULWJZYTDQLJS-RMKNXTFCSA-N 477.004 5.399 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 224213564 PKOFGBCQGPNVJT-RPBOFIJWSA-N 459.018 6.320 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 224216566 RVNLRVGKMIOVSV-DNQXCXABSA-N 480.420 7.134 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224218923 QEAFHWFQRQHLLS-MHZLTWQESA-N 456.630 5.401 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)c1 224312874 OLBIBRLDKSIHQE-JWQCQUIFSA-N 468.582 5.364 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 224351956 AXXZXWFXXGTVFJ-OAHLLOKOSA-N 487.880 5.928 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1COc1ccc(C(C)(C)C)cc1 224523808 JCDDGSHNBHRZBO-UHFFFAOYSA-N 461.558 6.001 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cccc(OC)c3)o2)c1 224553000 WBDHTVLGIMHRMY-JWQCQUIFSA-N 485.565 5.314 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)cc2)S(C)(=O)=O)c1 224650975 AGFMAEUAOMLQBT-UHFFFAOYSA-N 499.636 5.508 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224706512 YTYUQEYQMQOIKD-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224846054 BKJFVLVIAOIFLT-FQEVSTJZSA-N 456.627 5.234 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1-c1cccnc1 224862803 SKWLHJONOCWEDD-RPWUZVMVSA-N 476.005 5.420 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 224910896 QSTZITJVUUUVEN-JOCHJYFZSA-N 463.043 5.020 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1ccc(Cl)cc1C(F)(F)F)S(C)(=O)=O 224919906 OISIDXXTTUHBRX-UHFFFAOYSA-N 470.985 5.236 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1OCC 225061644 RFLQJGAVOUATEV-UHFFFAOYSA-N 488.993 5.499 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 225182544 LUYPXOWLBAZJMT-SFHVURJKSA-N 471.022 5.811 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 225196610 FSULDLIKNFRIIZ-MOPGFXCFSA-N 452.982 5.204 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 225197877 RIADAZMFOBTPKH-GOSISDBHSA-N 465.034 5.685 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225224031 LCURQZJHFLVFOD-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 225262118 GICGJGNIFJEMFJ-SANMLTNESA-N 479.020 5.275 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1NC(C)=O 225324470 BNPQFJUJQLXDCF-CLJLJLNGSA-N 483.597 5.016 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccc(OC)c(C)c1 225463730 IQCXCTQECZXHFC-RUZDIDTESA-N 494.657 5.468 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)c1 225534638 UWFZXIREJCJMHS-UHFFFAOYSA-N 458.942 5.331 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225632301 HWRWXNNQQUDOOE-YADARESESA-N 473.057 5.738 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225644948 MZYHRUXBVGAIOQ-QGZVFWFLSA-N 479.448 5.612 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 225693224 LHCYTAIGRMMMBI-NIYFSFCBSA-N 499.482 6.801 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 225721639 VUHCTJLRYOSUFR-FDDCHVKYSA-N 493.475 6.218 0 40 JKAB CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(Cc4ccc(Cl)cc4Cl)C3)cc2)CC1 225907571 ZGVZVFGCTKIKAJ-SFHVURJKSA-N 475.416 5.439 0 40 JKAB Cc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981373 LBMPNESVFDORNN-UHFFFAOYSA-N 478.065 5.757 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C)CC[C@@]23C)[C@]1(C)C(=O)O 252516953 YJBVHJIKNLBFDX-PCNFCKQASA-N 498.748 7.660 0 40 JKAB endogenous,in-man CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)CC1 257225427 FGDSEUWQUSEGAD-XMMPIXPASA-N 459.609 5.110 0 40 JKAB Cc1cc(C)n(-c2cccc(C(=O)N3CCC[C@@H](c4cccc(Cc5ccc(F)cc5)n4)C3)c2)n1 257301100 RWZIBKRAVZAHAR-XMMPIXPASA-N 468.576 5.634 0 40 JKAB CCCCn1nc(-c2cc(CC(=O)O)ccc2OCc2cccc(Cl)c2)cc1-c1cccc(F)c1 257309509 UBFHPKQJLAYKEA-UHFFFAOYSA-N 492.978 7.016 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccc(C)cc1 260836526 QNZOZGFVRQKFKV-JOCHJYFZSA-N 490.669 5.509 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(F)cc3)n2)cc1OC 408547513 YRZFKJDCSFLVOV-UHFFFAOYSA-N 467.444 5.050 0 40 JKAB Cc1cccc(NC(=O)COc2ccc([C@@H]3SCC(=O)N3c3ccc(Cl)cc3)cc2Cl)c1 408556144 HYGZEEURWRAUFM-DEOSSOPVSA-N 487.408 6.098 0 40 JKAB Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCCCCC1 408558442 REWMIICNLFDPGL-UHFFFAOYSA-N 476.642 5.402 0 40 JKAB CCc1nc(S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)O)n[nH]1 408630797 CUJLLFRSQGYUKT-YVLHZVERSA-N 478.343 5.066 0 40 JKAB CCn1c(S/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)O)nnc1-c1ccc(Cl)cc1 408635010 WLTCGILMXAUFEJ-MOSHPQCFSA-N 495.944 5.794 0 40 JKAB CCOc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408660959 ADRYHBINWINJBR-UHFFFAOYSA-N 486.874 5.048 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408687285 UBURXGCDHAGMFZ-RBUKOAKNSA-N 477.775 5.546 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OC(=O)c1ccc(F)cc1 408725001 ICAKAKKYTFKNPA-BKUYFWCQSA-N 483.904 5.948 0 40 JKAB CC(C)COC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 408737044 LFMVGFJUYLSHOE-OAQYLSRUSA-N 497.020 5.877 0 40 JKAB Oc1nc(-c2ccc(OCc3ccc(Br)cc3)cc2)nc2sc3c(c12)CCCCCC3 408994367 YZMXBIQGMUBUJV-UHFFFAOYSA-N 495.442 7.064 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)C2=O)c1 409100327 MTGYACCCFMGOSY-ODLFYWEKSA-N 470.312 5.093 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409110596 FGNRVFPXFGENGS-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)c2ccccc21 409116982 MZQKUAONIKFGOS-MOSHPQCFSA-N 451.925 6.364 0 40 JKAB CCN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccc(Br)cc23)C1=O 409129942 MUHKXIJFZYBZOC-OCKHKDLRSA-N 459.340 5.647 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCc1ccc2ccccc2c1 409191675 KKONHPQODHCUBB-UDWIEESQSA-N 481.346 5.103 0 40 JKAB Cn1c(-c2ccc(Cl)cc2)c(-c2ccccc2)s/c1=N\C(=O)c1ccccc1Br 409205767 TXLDJOMQUYWDDF-RWEWTDSWSA-N 483.818 6.578 0 40 JKAB CC[C@H](C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c2ccccc21 409220870 HEBZPYTVNIMUFV-QPNANDPSSA-N 463.559 5.296 0 40 JKAB COc1cc(C)ccc1OCc1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1C 409350223 RKKNUYRJIWRRDI-UHFFFAOYSA-N 486.682 5.297 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1OCC(C)C 409374453 PXLLHCIXAUQUBD-UUYOSTAYSA-N 482.602 5.330 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Br)c(Cl)c2)ccc1C 409412037 QIJCYVDHYWYZAZ-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB COc1ccccc1-c1cccc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)n1 585091753 JCSTZSCQBJLOIQ-UHFFFAOYSA-N 452.510 5.298 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCn4ccnc4C)cc3)CC2)c1 585274118 RQIJILNZZITUSL-MHZLTWQESA-N 484.040 5.028 0 40 JKAB Cc1cc(OC[C@]2(O)CCCN(Cc3cccc(OCCN4CCCCC4)c3)C2)cc(C)c1Cl 585280284 MBXVKBZKCSQTNO-NDEPHWFRSA-N 487.084 5.227 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccccc3F)CC2)C(=O)N1 643580361 VWUACCFLLQXQHN-QHCPKHFHSA-N 480.624 5.384 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 813002 NCRJSQGJSMREDB-UHFFFAOYSA-N 455.465 5.079 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cc(C)cc(C)c2)c1C 871455 LCMZWBHZTHUDSO-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1 886458 OHQKERHKZCIZDY-UHFFFAOYSA-N 457.603 5.493 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2Cc2ccccc2)cc1 900517 PWFXGHOIFDEMEI-UHFFFAOYSA-N 494.020 5.331 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3nnc4c(C)cc5ccc(C)cc5n34)sc2c1 903095 IFMWWXPYWBUNSH-UHFFFAOYSA-N 463.588 5.239 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2ccccc2)cc1Cl 907343 NBBIUKXOOQEMLA-UHFFFAOYSA-N 450.951 5.333 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)N3c4ccccc4CCc4ccccc43)o2)c(OC)c1 929453 XEZABWFZCLLEMM-QGZVFWFLSA-N 487.581 5.698 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)Nc1ccc(C2CCCCC2)cc1 933538 LOKHMLWPHODUGR-JOCHJYFZSA-N 477.630 5.354 0 40 JKAB CC[C@@H](C(=O)OCc1ccccc1)n1cnc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c1=O 958432 CEVSKTLWEKOVHD-NRFANRHFSA-N 489.597 5.330 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 960033 XRDPTIIFLVZYGR-UHFFFAOYSA-N 466.324 5.024 0 40 JKAB O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc(-c2ccccc2)cc1 990453 YKXULCYZVULXLS-UHFFFAOYSA-N 461.473 5.194 0 40 JKAB CCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)N(CC)CC)ccc3c2=O)cc1 1448079 XAXPEQWZDYHJKX-UHFFFAOYSA-N 493.434 5.621 0 40 JKAB biogenic Cc1cccc(OC(=O)C2CCC(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)CC2)c1 1458764 WGTNOHNWRXCUPX-LFPYEKEISA-N 491.587 5.351 0 40 JKAB O=C(CNNC(=S)Nc1cccc2ccccc12)c1cccc2c1Nc1ccccc1S2 1565017 MAVJLGRIUDRYKS-UHFFFAOYSA-N 456.596 5.722 0 40 JKAB COc1cccc(-c2nnc(SCc3cccc(Br)c3)n2-c2ccccc2)c1 2068460 JERIGZGSPPCJNK-UHFFFAOYSA-N 452.377 5.998 0 40 JKAB CCc1ccc2nc(-c3ccc(OC)cc3)cc(C(=O)Nc3ccc(Br)c(C)c3C)c2c1 2079803 ZZZYSSLGIBGDNA-UHFFFAOYSA-N 489.413 7.104 0 40 JKAB O=C(CSc1nc2ccccc2o1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31 2141229 SILYZICKBSDIIT-RUZDIDTESA-N 485.653 6.842 0 40 JKAB Cc1cc(C)c2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3ccccc3F)sc2c1 2197251 MATIMIBCZRWKSK-HSZRJFAPSA-N 470.525 6.217 0 40 JKAB CCn1c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(=O)c2ccccc21 2291439 QPMHGOFJMIYSIG-UHFFFAOYSA-N 455.539 5.564 0 40 JKAB CCOC(=O)Cc1cc(C(=O)Nc2ccc(Br)cc2)sc1-c1ccc(C)cc1 2319631 QSEDSAFIMABLCP-UHFFFAOYSA-N 458.377 5.844 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CCCC3 2351773 ZLKUQSXRWNTCSZ-UHFFFAOYSA-N 468.431 5.394 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccccc2C(C)(C)C)cc1 2359703 PREZTDKKQWKLNL-UHFFFAOYSA-N 476.671 6.256 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(OC(C)C)cc2)sc1C 2411443 BUFFXXNAZSCWTD-NRFANRHFSA-N 480.973 6.057 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)c(Cl)cc1OC 2449993 VBIUWGMTMUPKPR-UHFFFAOYSA-N 481.405 5.232 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4OC)c3)nc2c1 2594226 UKMOOGJNDHABKI-OAHLLOKOSA-N 494.016 6.797 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3sc4cc(C)ccc4c3Cl)c2C(N)=O)C1 2738524 UUYVVUJKKYTHLN-CYBMUJFWSA-N 475.079 6.817 0 40 JKAB CC[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nc(-c2ccccc2)cs1 2751034 CJHAGLMLLJDWIU-GOSISDBHSA-N 460.588 5.149 0 40 JKAB CCOC(=O)c1ccc(NC(=S)Nc2cccc(Cn3nc(C)c(Br)c3C)c2)cc1 2795427 KUQOTODXYKEQHB-UHFFFAOYSA-N 487.423 5.296 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 3294400 DPTHMLCCWCRKID-UHFFFAOYSA-N 466.509 6.574 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCCC1)NC(c1ccccc1)c1ccccc1 3336326 FGNZZCXDYNKDQN-UHFFFAOYSA-N 483.637 5.900 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCc3cc(=O)oc4cc5c(cc34)CCC5)c3ccccc3n2)o1 3361902 FNGXGGTUCUABRD-UHFFFAOYSA-N 451.478 5.755 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Oc1cccc2cccnc12)c1ccccc1 3378740 SVURRFOGRVEZDN-QFIPXVFZSA-N 456.851 6.666 0 40 JKAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)n2)cc1 3455604 MIQLURXSAWQQFX-UHFFFAOYSA-N 478.961 5.096 0 40 JKAB CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)N=C1S 3641957 SRKPXUPSKSEBIN-NVMNQCDNSA-N 474.811 5.594 0 40 JKAB COc1ccc(N(CCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cc(C)cc(C)c2)cc1 4257281 RYKYOUFNQOPPFG-UHFFFAOYSA-N 478.548 5.408 0 40 JKAB CC(C)(C)c1cc(CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(C(C)(C)C)c1O 6143685 CVCNZGOBUHPCDJ-UHFFFAOYSA-N 456.677 6.456 0 40 JKAB CCN(CC)C(=O)[C@H]1CCCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C)c2)C1 8583026 KXSIXHMOZBWTNN-QHCPKHFHSA-N 467.617 5.481 0 40 JKAB O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 8591703 YYCQCIIEXRNAPX-UHFFFAOYSA-N 487.961 5.942 0 40 JKAB Cc1cc(C)cc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccccc2)c1 8608616 CWZFCJSWWWEBMK-UHFFFAOYSA-N 462.596 5.755 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1 8708999 KJMWKXRLNJKCNG-GOSISDBHSA-N 492.674 5.179 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3ccc(NC(=O)c4cccs4)cc3)ccc2OC)cc1 8749022 RNDSTUGHKZRCAV-UHFFFAOYSA-N 458.539 5.937 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCC)c(Cl)c3)cc2Cl)CC1 8832518 RMZOIGKBFHYVED-UHFFFAOYSA-N 464.393 5.093 0 40 JKAB Cc1c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cccc1-c1nc2ccccc2o1 8832941 UDDFYDKKRGGZFP-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)OCc3ccccc3)c3nc4ccccc4nc32)cc1Cl 8836586 WFUACVQCWXEFRK-UHFFFAOYSA-N 458.905 5.175 0 40 JKAB CCCCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)ccn2)c1 8846090 HTPAPBYVGNPISX-DEOSSOPVSA-N 458.489 5.564 0 40 JKAB COC(=O)c1c(C(C)(C)C)oc2c1cc(NS(=O)(=O)c1ccc(C)cc1C)c1ccccc12 8871959 NLIKGYPEZNTKRU-UHFFFAOYSA-N 465.571 6.088 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1 8894885 PSNBFDRCUGXVBX-JLHYYAGUSA-N 476.005 5.724 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccccc4Cl)c(OC)c2)N3)C1 8928005 VJGKHPSXXCTKFQ-QFIPXVFZSA-N 498.004 5.436 0 40 JKAB Cc1ccc2sc(NC(NC(=O)CCc3ccccc3)(C(F)(F)F)C(F)(F)F)nc2c1C 9013970 LQBGMSHZFWUEKG-UHFFFAOYSA-N 475.458 5.895 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1cccc(Br)c1 9075463 LKKNGOPEDJTLJJ-UBFVSLLYSA-N 499.364 5.653 0 40 JKAB CC(C)c1ccc2nc(NC(NC(=O)Cc3ccccc3)(C(F)(F)F)C(F)(F)F)sc2c1 9111308 TWMLJLPVXAZDOM-UHFFFAOYSA-N 475.458 6.011 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Cl)cc1)N(c1nnc(CC(C)C)s1)C3=O 9158391 OSCAPYWVOCQSAK-HXUWFJFHSA-N 465.962 5.555 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc(Br)c2)c1 9209554 NOXOAPUTUQSTPX-JOCHJYFZSA-N 475.342 5.626 0 40 JKAB Oc1cc(OCc2ccc(F)cc2Cl)ccc1-c1n[nH]cc1Oc1ccccc1Br 9209859 MRHAYHMMWWIQGA-UHFFFAOYSA-N 489.728 6.709 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccc(Cl)cc4Cl)nc3c1[C@@H]2c1ccccc1 9280859 PTPWKAGTXVBHDW-HXUWFJFHSA-N 461.308 6.090 0 40 JKAB CCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1OCC 9307632 OXZZZKDMCIOROR-MOHJPFBDSA-N 491.657 5.631 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)cc1OC 9345750 SJYDGDNRKYZGGX-JWQCQUIFSA-N 472.932 5.161 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cccc(C(=O)Nc4nc(-c5ccc(C)o5)cs4)n3)n2)o1 9404335 VTUMNOZACRWVGD-UHFFFAOYSA-N 491.554 5.636 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2cccc(Oc3ccccc3)c2)N1CCc1ccccc1 9409149 LGLUSRFOIRPLNF-SSEXGKCCSA-N 487.559 6.363 0 40 JKAB COc1ccc(C[C@H](NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)c2ccc(OC)cc2)cc1 9417555 IYEIBPBKDZNYDX-FMHSGURNSA-N 498.623 5.056 0 40 JKAB Nc1c(C(=O)NCc2ccccc2)sc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc12 9420473 NBUTUELAHHTZJC-UHFFFAOYSA-N 461.490 5.120 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccc(Cl)cc3)C2)cc1OC 9434093 QMQZQXNHRDBKAL-KRWDZBQOSA-N 489.753 5.704 0 40 JKAB Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)[C@@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)c1 9489433 OIABOPRIYUXOBS-WFYAKITOSA-N 497.085 6.163 0 40 JKAB Cc1cc(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cccc(Cl)c3Cl)c2c1 9499153 GYRKBKOSJRMSFV-UHFFFAOYSA-N 455.772 7.731 0 40 JKAB Cn1c(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)nnc1-c1ccccc1 9632322 HDEJDZXECJRIIC-UHFFFAOYSA-N 450.951 5.659 0 40 JKAB S=c1sc2ccccc2n1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1 9667822 SOUPPGPXKUINHX-UHFFFAOYSA-N 471.636 6.523 0 40 JKAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9684896 QULKGSXVPLLIIT-CQSZACIVSA-N 497.596 5.725 0 40 JKAB Cc1nc(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c2c3c(sc2n1)CCC3 9741502 CGSGUPYIKQQBBN-OAHLLOKOSA-N 480.684 5.596 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2[C@H](C)N2CCCCC2)cc1 9781547 WRUJBLWONCMWPK-FQEVSTJZSA-N 479.650 5.170 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(Oc4ccccc4)cc3)cs2)cc1 9828591 QTRSQPZKHZUKFG-UHFFFAOYSA-N 479.583 5.226 0 40 JKAB C[C@@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)Nc1ccccc1-c1ccccc1 9951454 FKIRZSPXCQHRON-OAHLLOKOSA-N 480.387 6.285 0 40 JKAB COCCn1c(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)nnc1-c1ccc(Cl)cc1 10029692 SOYBXIHQZWCYKE-QFIPXVFZSA-N 499.061 5.304 0 40 JKAB CCCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1 10058833 ONNAZNSTPAYRCE-SANMLTNESA-N 478.386 5.409 0 40 JKAB COc1cccc2sc(N(Cc3cccnc3)C(=O)CCSc3ccc(F)cc3)nc12 10187734 YKWFTMDUADPONV-UHFFFAOYSA-N 453.564 5.555 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1cc(Cl)c(Cl)cc1Cl 10314961 NMBRWQXXTSOXJE-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2N1S(=O)(=O)c1ccccc1 10325614 DTNMYAJBIHMDGI-CQSZACIVSA-N 494.922 5.751 0 40 JKAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1 11117247 TVIRKXLMMAIDLM-LEWJYISDSA-N 472.408 5.274 0 40 JKAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12 11496013 CPQQJRAULDZTHC-UHFFFAOYSA-N 481.574 5.367 0 40 JKAB Cc1cccc(C)c1N1C[C@@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O 11692474 OSSVRTIQMRSYCQ-QHCPKHFHSA-N 480.612 5.615 0 40 JKAB CCCC[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)COc1ccc2c(CCC)cc(=O)oc2c1C 11867344 GTCIWEZRTKCJSP-MVOZIGHISA-N 469.622 5.145 0 40 JKAB biogenic C[C@H]1Cc2cc(-c3cc(C(=O)Nc4c(C(=O)c5ccc(F)cc5)oc5ccccc45)no3)ccc2O1 11913904 QWTKOIFXIULQST-HNNXBMFYSA-N 482.467 6.034 0 40 JKAB O=C(c1ccccc1)c1oc2ccccc2c1NC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O 11914500 QOXAVFUSOKKTDO-UHFFFAOYSA-N 469.884 5.115 0 40 JKAB CCOC(=O)c1cc(CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)c(C)o1 12410680 OYIBXTUFUDLPDO-UHFFFAOYSA-N 474.504 6.474 0 40 JKAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCc2csc(Nc3ccc(C)cc3)n2)CC1=O 12529000 JWDDGDBYIPXZLQ-RBUKOAKNSA-N 463.603 5.805 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccc(Cl)cc3)n2C)c2ccccc2)c1 12565468 ZPYHLQMLZPQSOW-NRFANRHFSA-N 464.978 5.616 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)NC(=O)N(c2ccccc2)[C@]1(O)C(F)(F)F 12588844 QHEUTGSTBAFPIA-MIZPHKNDSA-N 474.866 5.361 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3Cl)C(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1 12643831 WHOJRUAKDNNMHG-UHFFFAOYSA-N 495.804 6.095 0 40 JKAB CCCNC(=O)C1CCN(C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)CC1 12798965 JUPDSFHHAYXZQP-UHFFFAOYSA-N 480.406 5.043 0 40 JKAB COc1ccc(NC(=O)[C@@H]2CSc3c(sc(=O)n3Cc3ccccc3)[C@H]2c2ccccc2)cc1 12861466 VFUIHWYTLIJZDZ-PKTZIBPZSA-N 488.634 5.459 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C 13032213 BZPWSNRWBSHAEX-SANMLTNESA-N 487.604 5.029 0 40 JKAB COc1cc(/C=C/C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc(Cl)c1OC(C)C 13042224 GZXZCYPQTDUPIU-CMDGGOBGSA-N 486.037 5.103 0 40 JKAB CCOC(=O)c1c(NC(=O)CN2C[C@@H](C)C[C@H](C)C2)sc(C(=O)Nc2ccc(C)cc2C)c1C 13057143 MLHUBWCVTUKBSI-IRXDYDNUSA-N 485.650 5.019 0 40 JKAB O=C(c1cc2sccc2n1Cc1ccccc1)N(Cc1ccc2c(c1)OCO2)C[C@H]1CC=CCC1 13083063 PSWHHKPMLWVUSM-NRFANRHFSA-N 484.621 6.479 0 40 JKAB COC(=O)c1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(Cl)c2)o1 13119886 SOUPCYXTYZAKOP-UHFFFAOYSA-N 474.369 6.221 0 40 JKAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N[C@H]2CCCc3ccccc32)ccc1Cl 13129677 ZQLCAAPWQHUOPC-QFIPXVFZSA-N 489.424 5.626 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1cc(-c2ccccc2)nn1-c1ccccc1 13133713 DWGHNWCQOPGMFA-UHFFFAOYSA-N 472.573 7.068 0 40 JKAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Oc3cc(Cl)ccc3Cl)ccc2Cl)C1 13165144 QZOUWQGOHZQCLG-LBPRGKRZSA-N 462.782 5.287 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13495802 SDLVNASAMGAQKF-RUZDIDTESA-N 470.621 5.134 0 40 JKAB COc1ccc(C)cc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498118 LKRZLNFYVYRPIA-SANMLTNESA-N 480.605 5.580 0 40 JKAB O=c1[nH]c2c(cc1CNc1ccc3c(c1)CCC3)c(-c1ccc(F)cc1)nn2-c1ccccc1 13564728 UGEOMIHWIWQLTE-UHFFFAOYSA-N 450.517 5.621 0 40 JKAB COc1ccc(-c2nc3ccccc3c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2C)cc1 13953751 PAZSHYNYJUEVMJ-UHFFFAOYSA-N 478.552 5.269 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(Cl)c1OCC 14132393 XGLUHBIEELVQHQ-HYARGMPZSA-N 467.974 6.527 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc1 14269886 GMILYHKTLTVMHV-UHFFFAOYSA-N 470.381 6.491 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)cc3O)nc2c1 14275080 PZEZPWXYSUVZLF-UHFFFAOYSA-N 481.961 5.552 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1 14276134 KGPGAENKHBGZHF-UHFFFAOYSA-N 489.984 5.908 0 40 JKAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 14400725 KSUNVOPOLCGCNV-ZDUSSCGKSA-N 483.348 5.339 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccc(C)c(Cl)c2)cc1 14412290 YZHOVQUMHVSGJJ-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)sc2C)cc1 14501611 ARAHJLYSIFGLFA-UHFFFAOYSA-N 468.538 5.079 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)Nc1ccc(OC(F)F)cc1 15303755 IUQGYFPTQRXGFE-UHFFFAOYSA-N 496.539 5.238 0 40 JKAB C[C@H](NC(=O)c1ccccc1SCC(=O)N(C)C1CCCCC1)C12CC3CC(CC(C3)C1)C2 15982235 QUVLZIURYIGZNY-ZBBKGZSWSA-N 468.707 5.905 0 40 JKAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1-c1nc2ccccc2s1 16047956 JHYOTGQDHMUSFQ-UHFFFAOYSA-N 456.976 5.419 0 40 JKAB O=C(OCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccc(Cl)cc1Cl 16487768 ZOFDJWGRTWARNT-UHFFFAOYSA-N 489.380 5.196 0 40 JKAB O=C(NCCSCc1c(F)cccc1Cl)c1ccc(CN2CCc3ccccc3C2)cc1 16524821 XODUCRQWGPLENZ-UHFFFAOYSA-N 469.025 5.701 0 40 JKAB CCOc1cc(CNCCc2ccc(OC)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16688581 FXRHJFVBLXWCNK-UHFFFAOYSA-N 494.846 6.965 0 40 JKAB O=C(N1CCN(c2cccc(Cl)c2Cl)CC1)N1c2ccccc2Sc2ccccc21 16780235 HGZJPLBPBRMZJT-UHFFFAOYSA-N 456.398 6.538 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1 17086027 UFZUFCVNSVTSRO-YEJXKQKISA-N 475.441 7.320 0 40 JKAB O=C(CSc1nccn2nc(-c3ccc(Cl)cc3)cc12)Nc1ccc(Oc2ccccc2)cc1 17190902 CSETVSFWYMSHIC-UHFFFAOYSA-N 486.984 6.573 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2c(C)cccc2C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 19938054 ODILMOUOXHOHRB-UHFFFAOYSA-N 480.630 5.660 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 20024307 LTXAGSVVAHVYFL-LJQANCHMSA-N 468.644 5.328 0 40 JKAB CCOC(=O)c1ccc(NC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)cc1 20168959 PUWYRMQKEFFTNM-NRFANRHFSA-N 476.920 5.478 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(C(=O)OC3CCCCC3)cc2)cc1Cl 20412248 XLVGKEMXQWKWEC-UHFFFAOYSA-N 481.401 5.618 0 40 JKAB COc1ccc(CCN2COc3c(cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C)C2)cc1 20412313 YADXIDHSQFPEAS-UHFFFAOYSA-N 455.554 5.404 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(C)cc3C)c(Cl)c2)cc1 20492435 XMNMMSVRQZVMKB-SFHVURJKSA-N 456.995 5.557 0 40 JKAB CCOc1cc([C@@H]2C(C(=O)Nc3ccc(CC)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 20970232 XYPODZRLOWZWMH-AREMUKBSSA-N 468.557 5.631 0 40 JKAB O=C(NCc1ccco1)Nc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 21209392 UBWZRPIUBQRXRC-UHFFFAOYSA-N 478.512 5.101 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3n2)cc1 21595531 GBNXNTZNDQZXAF-FBMGVBCBSA-N 476.580 6.983 0 40 JKAB CCOc1cc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2C)cc(OCC)c1OCC 21595871 MSKBZUUMDDQQED-UHFFFAOYSA-N 452.507 5.289 0 40 JKAB CCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccccc1 22107912 NEUIINHSQUVQBI-UHFFFAOYSA-N 496.036 5.175 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1Cl 22110005 PAQJNHVPBPQUIZ-UHFFFAOYSA-N 487.412 6.246 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 22522598 VSQBTQAZPSPHOV-HSZRJFAPSA-N 493.069 5.431 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)COc2ccccc2)cc1 22564847 WYZBZEKJUGVORM-UHFFFAOYSA-N 458.341 5.782 0 40 JKAB CCc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3c(-c4ccccc4Cl)noc3C)nc12 22889724 GDUCQVAOFZFLHR-KRWDZBQOSA-N 482.005 6.301 0 40 JKAB Cc1c(C(=O)N2CCN(Cc3csc(-c4ccc(F)cc4)n3)CC2)oc2c(F)cccc12 24920735 SVNGTKIGLURPLG-UHFFFAOYSA-N 453.514 5.101 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1Sc1ccccc1 28208591 FPSUGBAATURHDL-UHFFFAOYSA-N 480.655 5.584 0 40 JKAB CC(C)c1ccc(-c2nc(C(=O)Nc3ccc(-n4cncn4)cc3C(F)(F)F)cs2)cc1 32936672 GMCHSEYGYJZGSL-UHFFFAOYSA-N 457.481 5.785 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(OCC)cc3)c2c1 32985769 FRYGXRPPVMPHGW-UHFFFAOYSA-N 470.525 5.495 0 40 JKAB Cc1ccc(-c2noc(CSc3ccc(-c4cccc(Br)c4)nn3)n2)cc1C 33021953 BHVWKLYZRFNQBE-UHFFFAOYSA-N 453.365 5.865 0 40 JKAB Cc1ccc(C)c(-c2cc3c(N4CCC(C(=O)Nc5ccc(C(C)C)cc5)CC4)nccn3n2)c1 33048795 YJAAIXODSIUWHK-UHFFFAOYSA-N 467.617 5.992 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2cccc(C)c2C)cc1OCc1ccccc1 33632821 DACUVMJKBPKCHP-UHFFFAOYSA-N 454.364 6.296 0 40 JKAB COc1ccc(C)cc1-n1c(S[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)nc2ccccc2c1=O 34864563 VTALNLOJZXUYEY-CTAFRAEOSA-N 479.646 5.124 0 40 JKAB CC(C)(C)c1cc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O 35615920 JMJHLRJSUGWBNS-UHFFFAOYSA-N 457.574 6.774 0 40 JKAB COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@]32c2ccccc2)cc1 36006978 UXUOYKZOFGFALT-ZKKGZRQESA-N 494.522 5.207 0 40 JKAB O=C(CSc1ncnc2ccsc12)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 36625978 OIOJBVJSROWMFV-QGZVFWFLSA-N 460.540 5.501 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cc2cc(Br)ccc2oc1=O 36627511 XPKFKQGGXNQHNM-UHFFFAOYSA-N 482.717 5.692 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(C(F)(F)F)c1)c1ccccc1Cl 36700595 ZUUNYTPNUJIPRO-HSZRJFAPSA-N 499.920 5.498 0 40 JKAB COc1cc2sc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)nc2cc1Cl 57315646 HENQYHNGRXIYKJ-CSKARUKUSA-N 469.975 5.745 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)c(C)c1 57472657 ZKLDPXVHWJQUAW-UHFFFAOYSA-N 463.990 5.446 0 40 JKAB Cc1cc(OCCSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)ccc1Cl 59109302 FISMMKODJDRBDF-UHFFFAOYSA-N 457.020 6.197 0 40 JKAB CCn1nc(C)c2nc(SCc3c(F)cccc3Cl)n(Cc3cccc(OC)c3)c(=O)c21 64817446 ALWSGBHDWOKZRD-UHFFFAOYSA-N 472.973 5.063 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3oc(-c4nc(-c5cccc(C)c5)no4)c(C)c3c2)cc1 64948481 KDFLOPUECWHYQE-UHFFFAOYSA-N 475.526 5.576 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2nccc(C(F)(F)F)n2)cc1)c1ccc(-c2ccccc2)cc1 65542083 LLIRTUDFABOFDB-UHFFFAOYSA-N 498.486 5.216 0 40 JKAB CCCCCCc1c(CCCCCC)c(C(=O)O)c(C(=O)O)c(CCCCCC)c1C(=O)O 82013994 ZFACJBBNOQNHII-UHFFFAOYSA-N 462.627 7.150 0 40 JKAB Brc1ccc(N2CN(c3ccc(Br)cc3)N=C(c3ccccc3)[N]2)cc1 100933026 WCYHUBJEHXNASQ-UHFFFAOYSA-N 471.176 5.377 0 40 JKAB CN1C(=O)[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2c3ccccc3O[C@@]13CCCC[C@H]23 102863500 ZCDLMRWPLDMLNU-JDCTXFJWSA-N 480.608 5.366 0 40 JKAB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 103115596 UXWDHXJPWLTRDR-GPFAKBAASA-N 458.558 5.556 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)C2=O)cc1 106781994 KYAIVIHSGAXQKO-HMAPJEAMSA-N 498.398 6.441 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OC 106783825 AYWZZBJHYLPCPS-NDENLUEZSA-N 492.391 5.280 0 40 JKAB CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118912456 PBWOIPCULUXTNY-SFOLIXJGSA-N 456.755 8.596 0 40 JKAB in-man O=C1S/C(=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C(=O)N1c1ccccc1 144201330 UADOVWBWXWKUQA-QUPMIFSKSA-N 498.607 8.052 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1Cc1c(Cl)cccc1Cl 214827433 QLDGQKLPXQLKHP-GIJQJNRQSA-N 499.202 7.797 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(c3)CCCC4)c2)cc1 222726570 JEXFECVFWSQNDQ-UHFFFAOYSA-N 456.586 6.133 0 40 JKAB C[C@H](C(=O)NCc1ccc2ccccc2c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 222765212 FQVUESNRWMTQIW-HXUWFJFHSA-N 474.582 5.103 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 222797542 LOQKUJDLOFEPJJ-OAQYLSRUSA-N 485.452 5.698 0 40 JKAB O=C(NCc1cccc2ccccc12)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 222870942 BKXYQQGXVBZKRD-UHFFFAOYSA-N 450.947 5.224 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223030818 FZBCAADDUYYXRO-HHHXNRCGSA-N 476.642 5.337 0 40 JKAB O=C(NCc1ccccc1Cl)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223062841 JRCYBXSEFOAEKL-LJAQVGFWSA-N 497.038 5.839 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1C1CCCCC1 223114494 QCGGBMVHPHMIOM-GOTSBHOMSA-N 482.447 6.409 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1 223402455 ASAIRHGLCQYCFQ-VAVYLYDRSA-N 470.657 5.791 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 223405092 SNIXAURJQMMOLM-XMMPIXPASA-N 485.411 5.148 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccncc1 223489576 ZKXVTNMFSJGXQT-PKTZIBPZSA-N 480.424 5.747 0 40 JKAB Cc1ccc(C)c(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 224002080 JHHCWUWQGUTPDG-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 224142265 KAEZBXKMHSGACT-RUZDIDTESA-N 479.020 5.194 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 224188223 HLGOJEVJTAQVMN-PMERELPUSA-N 482.668 6.383 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 224265898 YNQIESOUCPRKFY-SFHVURJKSA-N 465.421 5.342 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)c1 224318208 OICJUCCKNIMPQX-FTJBHMTQSA-N 483.593 6.142 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224448197 VMDAAJXCUFRXQY-ZEQRLZLVSA-N 463.965 6.620 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 224865102 LKTRUYJIBWLYBS-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 225181038 JPJXSFCEYYFDDF-XMMPIXPASA-N 471.041 5.592 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 225195486 XJGPLHBWBRYFBQ-NRFANRHFSA-N 467.462 5.560 0 40 JKAB S=C(NCCSCc1ccccc1Cl)Nc1ccc(Br)c(Cl)c1 225296523 OXFURVHBGLBGHB-UHFFFAOYSA-N 450.254 5.976 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 225360972 WJBGDOVNYTZLOP-FQEVSTJZSA-N 471.812 5.359 0 40 JKAB O=C(c1ccc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1)N1CCCCC1 225535385 YHDAGWNXEVLMAE-UHFFFAOYSA-N 477.605 5.517 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C(C)C)c1 225542921 FLMFCNPGBBTFHY-LOSJGSFVSA-N 461.635 5.028 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCSCc3ccccc3)c2)cc1 225598607 UMFMPGROUKWBGF-UHFFFAOYSA-N 476.711 6.825 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 225613809 ZZIVMJGJSVFNPO-ZDUSSCGKSA-N 492.230 5.621 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1OC 225668517 LSVPJLUHLVDWFE-OXQOHEQNSA-N 481.420 5.103 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225718109 CCXMYWDQZHFFFL-OAQYLSRUSA-N 467.462 5.559 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1 225930994 CDRIOIZWVACMNX-UHFFFAOYSA-N 458.967 5.008 0 40 JKAB O=C(c1ccccc1Cn1cccn1)N1CCC[C@@H]1c1cncc(Oc2ccc(Cl)cc2)n1 257250247 JLSRQRKJEHMHLG-HSZRJFAPSA-N 459.937 5.144 0 40 JKAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(Cc4ccccc4-c4ccccc4OC)C[C@H]23)cc1 257258431 KTUWYKHOUCSVEP-MPFGFTFXSA-N 470.613 5.207 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)cc3C)c(Cl)c2)cc1 408584887 WEZVGWOUZUNJAQ-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408598306 YZJSQRPPWCCHLR-FQEVSTJZSA-N 477.413 5.139 0 40 JKAB O=C(COc1ccc(CNc2cccc(C(=O)O)c2)cc1Br)Nc1ccc(Cl)cc1 408610143 NYFOSVIGQOFORK-UHFFFAOYSA-N 489.753 5.430 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc54)o3)cc2)cc1Cl 408624791 UPVZSQUMRVPXCJ-UHFFFAOYSA-N 490.968 6.601 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3cc(Cl)ccc3Cl)sc2n1 408624940 WBUMAKGRKVDBOF-UHFFFAOYSA-N 453.420 5.963 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Oc3ccccc3-c3ccccc3)cc2)C1)c1ccccc1 408637416 KDFUYUUEKPOEIZ-DEOSSOPVSA-N 491.543 5.925 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c(C)c1 408680251 QJXPWDZKVTUHIB-SFHVURJKSA-N 472.994 5.472 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(NC(=O)c5ccccc5)c4)c3)C(=O)[C@H]2C1 408683512 MZFUEEBXGMCBPL-RPBOFIJWSA-N 479.536 5.037 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccccc2)n(-c2cccc(Cl)c2C)n1 408696887 FSXUSBSMXIRMQQ-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1S(=O)(=O)NC(C)C 408700403 FNLPDWHVLBQPGG-UHFFFAOYSA-N 479.602 5.152 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)c1 408705459 GJJQLOMRUNJMIN-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccc(-c3ccccc3)cc2)s1)c1cccc(Cl)c1 408820942 ARXIOFZODIDTPZ-UHFFFAOYSA-N 466.993 8.050 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1Cl 408821074 CAJPERDIOLBJRZ-BKUYFWCQSA-N 486.376 6.822 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 408844291 NFEUEJBFIXTWKK-KGENOOAVSA-N 461.901 5.611 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 408922239 YJHXTONUZGUTDP-UHFFFAOYSA-N 454.617 5.000 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 408979194 PVWZTSUQNNUHGI-UHFFFAOYSA-N 463.587 7.492 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 409005258 TYVSDWKGGVVLNK-UHFFFAOYSA-N 475.825 5.609 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2cccc(C)c2C)cc1 409028994 WODJDAQIMXURLM-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1 409094601 DOLFFCSRHAWHFC-UHFFFAOYSA-N 466.969 5.690 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)c2ccccc21 409122145 ZUYXEWTYZKNDNA-IWIPYMOSSA-N 462.387 6.571 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(C)cc4)C3=O)cn(CC(=O)NCc3ccco3)c12 409124753 CJYUIITVIAFUTB-OYKKKHCWSA-N 499.592 5.662 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccc(Br)cc23)C1=O 409132152 OYPDWIIOTNQTPR-JMIUGGIZSA-N 455.377 5.897 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1OC 409161167 YXWSTIMPWCITRG-FAPYRAKZSA-N 476.392 5.872 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C)cc3)c(I)c2)C1=O 409229495 PXZMWDQIMACRLV-XDHOZWIPSA-N 493.366 5.625 0 40 JKAB COCCCN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O 409240201 OZQZGJBOSBJRDZ-HZHRSRAPSA-N 467.974 6.145 0 40 JKAB Cn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(F)cc1 409364559 XWKYVQVCOGYZGI-UHFFFAOYSA-N 471.410 5.425 0 40 JKAB Cc1sc2nc(CS[C@H](C)C(=O)N3CCCCC[C@@H]3c3cccn3C)nc(O)c2c1C 512556691 FPOKXNGPJLSKDY-SJLPKXTDSA-N 458.653 5.118 0 40 JKAB CCC(C)(C)c1ccc(OCc2nc(-c3cc(OC)ccc3OC(C)C)ccc2C(=O)O)cc1 585264869 ACQDOHGVGSLFLP-UHFFFAOYSA-N 463.574 6.509 0 40 JKAB O=C(Nc1nc([C@H]2CCCN2Cc2ccc(Cl)cn2)cs1)c1ccc(Br)cc1 585272804 QZOPJEUOOQLBBU-GOSISDBHSA-N 477.815 5.543 0 40 JKAB Cc1nc(NC2CCN(Cc3cccc(OCCCn4ccnc4C)c3)CC2)c2cc(C)sc2n1 585292639 LVHGDVOWOMQAJU-UHFFFAOYSA-N 490.677 5.359 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)c2ccc(Cn3ccnc3)o2)Cc2ccccc21 643553593 AUNRSKZMGDGNOT-UHFFFAOYSA-N 490.648 5.900 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCCCCCCCN(C(=O)C4CC4)c4ccccc4C3)n[nH]2)o1 643557765 WXCSHQQUVSOUMP-UHFFFAOYSA-N 474.605 5.718 0 40 JKAB CCN1CCCCN(C(=O)Cc2c(F)cccc2Cl)[C@@H](CC(C)C)COc2ccccc2C1=O 643582683 HKJBSGUSXXZPMG-FQEVSTJZSA-N 489.031 5.600 0 40 JKAB c1cc(-c2ccc(N(c3ccc(-c4ccncc4)cc3)c3ccc(-c4ccncc4)cc3)cc2)ccn1 1848350094 CRFFXCBSBSCEPT-UHFFFAOYSA-N 476.583 8.342 0 40 JKAB Cc1cccc(-c2cccc([C@@H]3CCCN(C(=O)C4(Cc5ccccc5)CCOCC4)C3)n2)c1 2037845336 ARTNOSCTNFZLGJ-AREMUKBSSA-N 454.614 5.803 0 40 JKAB O=C1NCCCc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2ccc(F)c(F)c2)CC1 2037978310 PAZWIGNZZFNRJS-NDEPHWFRSA-N 475.583 5.677 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2-c2ccccc2)c(C)c1 870692 KPTJKGOIIJAHOT-UHFFFAOYSA-N 471.630 5.844 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)Nc2ccc(F)cc2)c1C 871442 BJISEBKXBPXGBN-UHFFFAOYSA-N 490.940 5.214 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccccc2OC)cc1 882785 XTJVYEWDJLOYQK-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 884712 OVRHWAYLHRLNHJ-UHFFFAOYSA-N 479.627 5.396 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSCC(=O)Nc1ccc(F)cc1 958757 LKWGAMGTXIJXJS-UHFFFAOYSA-N 486.590 5.350 0 40 JKAB CC(C)c1nc2sc3c(SCC(=O)NCc4ccccc4)ncnc3c2c2c1COC(C)(C)C2 1250711 LXAIJYIHXVPCQG-UHFFFAOYSA-N 492.670 5.623 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)Nc3ccccc3OC)cc2c1 1327663 MPWNGLOGJTYZKU-UHFFFAOYSA-N 463.559 5.231 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 1336072 FPHOZMZJULXWIG-VWLOTQADSA-N 450.604 5.411 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 1418617 LWHOVUMMAJBSBF-HHHXNRCGSA-N 496.567 5.163 0 40 JKAB CCCC[C@]1(O)c2ccc3ccccc3c2[C@@](O)(CCCC)c2cccc(-c3ccccc3)c21 1593423 CVQRSCZMVLPWRW-ZWXJPIIXSA-N 450.622 7.672 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1c(C)cc(Br)cc1C 1925872 PUQPYOSRORPWTB-UHFFFAOYSA-N 488.403 5.989 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CN1CCCCCC1 2083441 GLLCGINOQJXUIO-UHFFFAOYSA-N 462.615 6.073 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCCC4)c3ccccc3n2)cc1 2085905 VBOVYFPODHPLBS-UHFFFAOYSA-N 499.636 6.372 0 40 JKAB Cc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)N32)c1 2111909 HYPCJIVRMARGOW-XCZPVHLTSA-N 457.533 6.112 0 40 JKAB biogenic COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3cccc(Cl)c3)n2)cc1OC 2114520 LHJPSBNFIGRJPY-UHFFFAOYSA-N 485.971 6.026 0 40 JKAB biogenic Cc1ccc2ccccc2c1COc1ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc2c1 2121012 HSSZHKIOHSCPII-UHFFFAOYSA-N 460.485 6.607 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Oc3ccccc3)cc2)cc1 2263794 GOKWHTULYALYCJ-UHFFFAOYSA-N 482.565 6.275 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1 2340973 KVCXHVBYGGDYFF-UHFFFAOYSA-N 496.036 5.817 0 40 JKAB CCOc1ccc(NC(=O)c2c(N)n(-c3ccc(OCC)cc3)c3nc4ccccc4nc23)cc1 2352619 CCPNDUGSWOCHFK-UHFFFAOYSA-N 467.529 5.206 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)Sc1nnc(Nc3ccccc3F)s1)oc1ccccc12 2637861 JFAUAXNFTNWIRW-ZDUSSCGKSA-N 494.573 6.448 0 40 JKAB Cc1ccc(-n2nc(-c3ccc(Br)cc3)c(C)c2-c2ccc(Br)cc2)cc1 2733550 BWHJUXOYQQEKOD-UHFFFAOYSA-N 482.219 7.348 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(=O)OC)C1 2751503 IMCAXQHVYKBMSS-CQSZACIVSA-N 464.425 6.091 0 40 JKAB COc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1Cl 2975019 ZGISAABAJRCCJM-UHFFFAOYSA-N 494.904 7.512 0 40 JKAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 3107983 FQWGQBLNPWGHBP-VIFPVBQESA-N 459.795 5.179 0 40 JKAB CN1C(=O)N(c2cccc3ccccc23)[C@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C 3158159 OCNRCAMONIBESJ-FQEVSTJZSA-N 457.361 5.945 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(-c3ccc(C)cc3)cc2)sc2c1CC[C@@H](C)C2 3247836 RVICDHFQPXHKGR-GOSISDBHSA-N 463.599 6.043 0 40 JKAB O=C(CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)c1ccco1 3257105 AWSAVJMELZTOLI-UHFFFAOYSA-N 464.597 5.737 0 40 JKAB O=C(OCCOc1ccc(Br)cc1)c1ccc(-c2nc3ccccc3s2)s1 3294745 BPISFOQRANYIEX-UHFFFAOYSA-N 460.374 6.023 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc3c2=O)c1C 3301030 PKWIHEGIUXFPMM-UHFFFAOYSA-N 485.396 5.435 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)Sc1ncnc2sc(C)c(C)c12 3307847 BQTUEKGKMBGCSA-OAHLLOKOSA-N 497.667 6.333 0 40 JKAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)CCCC2 3348166 RKCDSROSACEPEF-UHFFFAOYSA-N 474.888 5.053 0 40 JKAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 3441178 SEQOMHIIMLHISW-FDDCHVKYSA-N 498.608 5.337 0 40 JKAB CC(C)Cn1c(SCCN2C(=O)c3ccccc3C2=O)nc2scc(-c3cccs3)c2c1=O 3442363 DUVNHXOGVVHRCD-UHFFFAOYSA-N 495.651 5.231 0 40 JKAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc2c1=O 3443797 BCMSYIYEOTUMIR-LJQANCHMSA-N 457.599 5.839 0 40 JKAB CCCn1cc(S[C@@H](C)C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)c2ccccc21 3581994 TUXRGNNIDLGHDH-INIZCTEOSA-N 470.660 6.288 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 3644874 BXYFOZJCYNMJGB-VWLOTQADSA-N 466.990 5.418 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(Cl)cc1 6177104 WCUNNDSQMDLGMZ-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB COc1ccc(OC)c([C@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NO2)c1 6239652 WTKFHQSJDMXCAA-HSZRJFAPSA-N 460.917 5.731 0 40 JKAB Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1 6410007 NWVJHKHORNLEJT-MUUNZHRXSA-N 496.659 5.372 0 40 JKAB Nc1c(C(=O)c2ccc3c(c2)Cc2ccccc2-3)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 8412211 CYMZGCNPPKNRJJ-UHFFFAOYSA-N 486.518 7.367 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccc(C)cc2)c2ccc3oc(C)c(C(=O)OC)c3c2)cc1 8440004 IUFLURWNCXMLRH-UHFFFAOYSA-N 491.565 5.434 0 40 JKAB CCCCN(CCCC)c1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CC(C)(C)OC3 8450979 FOLCBXDDUPEQSE-UHFFFAOYSA-N 474.674 7.164 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1Cl 8453254 JMPXMGRZPFATID-FDDCHVKYSA-N 470.787 7.202 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cc2ccccc2o1 8784705 PSPUFWQLVVTNDX-UHFFFAOYSA-N 457.353 5.205 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1 8832612 JVQQFWHRDZADCH-UHFFFAOYSA-N 465.981 5.445 0 40 JKAB COc1cccc([C@H]2Nc3ccc(C)cc3[C@@H](OC(C)=O)C2(C)C)c1OCc1ccc(Cl)cc1 8846817 DLLCLBJQUDFVMK-KAYWLYCHSA-N 480.004 7.033 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc(OC(=O)c3ccccc3)cc2C)cc1 8870315 SZJQBOMHVBWSSJ-UHFFFAOYSA-N 485.561 5.558 0 40 JKAB C[C@H]1C[C@H](N(C(=O)COc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 8971147 GXTXIGCFGDZIPY-LVXARBLLSA-N 466.537 5.872 0 40 JKAB CCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3cc(C)ccc3O)ccc2c1=O 9052406 FJUYIKCKQZWPIP-UHFFFAOYSA-N 475.497 5.324 0 40 JKAB FC(F)Oc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)cc1 9066172 PYWPURGZRZDZIM-MCSXIPJESA-N 460.524 6.886 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@H](C)C3)cc21 9119084 OIDJEHIZSASHFQ-PMACEKPBSA-N 484.637 5.564 0 40 JKAB COc1ccccc1-c1c(-c2ccc(OCc3c(Cl)cccc3Cl)cc2O)n[nH]c1C 9130686 GZVVXLMEZZLISG-UHFFFAOYSA-N 455.341 6.652 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)cc1 9158711 LGROBJWQAYEQDI-XMMPIXPASA-N 456.505 6.239 0 40 JKAB C[C@]12COc3ccccc3[C@@H]1c1sc(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)c1SC2 9244765 CUEWOWLQTMTWER-XMSQKQJNSA-N 492.544 5.204 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)OCc1ccc(Br)cc1F 9244916 NCPDLAUVAMEHIJ-UHFFFAOYSA-N 457.708 5.127 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)o1 9336214 HPOWIMKLKNOXJA-UHFFFAOYSA-N 466.588 5.299 0 40 JKAB CCc1cccc(C)c1-n1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1cccc(F)c1 9390847 GXVDNTRAFKJCNH-UHFFFAOYSA-N 490.604 5.508 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@]3(c3ccccc3)C2=O)cc1 9427520 LMVBGQWMUPPPGU-QXIHQKPUSA-N 490.559 5.458 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCCOc1ccccc1 9434752 ZQPRILVSVIICIQ-UHFFFAOYSA-N 462.571 5.387 0 40 JKAB O=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@H]1[C@@H](S2)[C@H]2CC[C@@H]1C2)Nc1ccccc1 9489432 BGPYFUTVJQCLFC-MEQDMEQOSA-N 483.058 5.854 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(Br)ccc1Cl 9492312 GUNDQOCFSNYCEQ-UHFFFAOYSA-N 452.654 5.399 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2Cc2ccco2)cc1 9497148 HHZMLCXMFMQXAU-GOSISDBHSA-N 476.602 5.839 0 40 JKAB CCC(=O)N(CC[C@H](c1ccc(F)cc1)c1ccc(OC(C)C)cc1)[C@H](C)c1ccc(Cl)cc1 9497184 SBZRWTHECJAYBU-LYZGTLIUSA-N 482.039 7.788 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3c(=O)cc(-c4ccc(C(C)(C)C)cc4)oc3c2)cc1 9660311 BHLZSCPFRHOLHY-UHFFFAOYSA-N 453.582 7.307 0 40 JKAB biogenic CCC(=O)N(c1nnc(S[C@H](C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)s1)C1CC1 9671646 BYYCPBIZODONHZ-FQEVSTJZSA-N 487.050 5.877 0 40 JKAB C[C@H](Sc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)C(=O)NC[C@H]1CCCO1 9952289 ZODWPUMWGMVDMZ-WMZHIEFXSA-N 478.662 5.303 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 10434032 VURVIIGLTZDKBF-UHFFFAOYSA-N 466.456 5.063 0 40 JKAB FC(F)(F)c1cccc(Cc2nc(OCc3c(Cl)cccc3Cl)c3ccccc3n2)c1 12338488 HTOJLYYCNQPSBZ-UHFFFAOYSA-N 463.286 7.125 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)Cc1ccsc1)c1cccc2ccccc12 12483313 CMWWQDZXZYWIJS-LJAQVGFWSA-N 482.649 6.667 0 40 JKAB C[C@@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)Nc1ccccc1 12546471 PVBUCSXQUDHQFW-MRXNPFEDSA-N 455.505 6.223 0 40 JKAB COc1ccc(CN(Cn2nc(-c3ccncc3)n(-c3ccc(OC)cc3)c2=S)C2CC2)cc1 12553600 GQRSWOYPHGLSGS-UHFFFAOYSA-N 473.602 5.105 0 40 JKAB COc1ccc(NC(=O)[C@H](OC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1Cl 12566684 NRULSWRSUFUJCC-HHHXNRCGSA-N 485.967 6.404 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)cc1C 12629870 QQTMTGQJLBVUAY-MOSHPQCFSA-N 464.568 5.723 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2[C@H](C)N2CCCCC2)cc1 12641043 SKDGGMWFHLVXLZ-NRFANRHFSA-N 493.677 5.479 0 40 JKAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)Nc2ccc(Cl)cc2)cc1 12710995 IWFSOPIMYNQQFW-UHFFFAOYSA-N 491.931 5.153 0 40 JKAB C[C@@H](NC(=O)[C@@H](C)N(C)CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(Cl)cc1Cl 13038924 VDDYLRUNGGRQOB-VXGBXAGGSA-N 477.219 5.436 0 40 JKAB CCCCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)cc1 13109357 KZXVJXWCQVHSFV-NDEPHWFRSA-N 471.557 5.009 0 40 JKAB CCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1-c1cccc(C(F)(F)F)c1 13138045 ALNGISIPZHKXBB-UHFFFAOYSA-N 484.569 5.096 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494459 HEDWBCYFDFWZTH-XMMPIXPASA-N 488.636 5.049 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495637 TVONTGAGBYBBMT-QFIPXVFZSA-N 462.598 5.023 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1OC 13497911 FDGWIAGEZWMLAY-HHHXNRCGSA-N 492.641 5.450 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13498221 WXIYRLCYISTVAA-HHHXNRCGSA-N 476.642 5.437 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13498226 ZKVZBJLJELNBRX-MHZLTWQESA-N 476.642 5.437 0 40 JKAB O=C(CN1CCC(NC(=O)c2ccccc2Br)CC1)Nc1ccc(C2CCCCC2)cc1 13562894 LIOQCDGTWGKSKF-UHFFFAOYSA-N 498.465 5.330 0 40 JKAB CN(C(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccccc1 13669132 XLZDXPALJLGKHW-UHFFFAOYSA-N 463.386 5.236 0 40 JKAB CC(C)(C)NC(=O)c1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 13684004 YOAQQOKSLHDCHA-UHFFFAOYSA-N 461.400 5.292 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccc(F)cc5)nc4c32)cc1 13770644 HOPZKFAYIJNRRK-DEOSSOPVSA-N 474.495 6.378 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@@H]1c1cccs1 14013508 VKNANMQBATXHRL-OAQYLSRUSA-N 476.001 6.008 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)cc3O)nc2c1 14270178 PMHAKVBZFYOJDF-UHFFFAOYSA-N 473.598 6.242 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3cccc4ccccc34)CC2)cc1 14291201 ODHAHGSJLPEQRT-UHFFFAOYSA-N 483.999 6.016 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1cc(Cl)cc(Cl)c1 14413520 SVDMLSGRUNHQQM-UHFFFAOYSA-N 499.803 5.844 0 40 JKAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 14907638 FCEDOERKFNCNSG-UHFFFAOYSA-N 486.446 5.186 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCC(C)CC3)sc3c2CC[C@@H](C)C3)cc1 15946829 HYBVIDCOUYCZQN-GOSISDBHSA-N 469.651 5.194 0 40 JKAB Brc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(Br)cc3)C2)cc1 16488745 JEDHOUQQONVHNM-OAQYLSRUSA-N 456.181 6.567 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2cc(F)cc3c2O[C@@H](c2ccsc2)OC3)CC1 16695581 FYKABRBYLQVXDM-SANMLTNESA-N 496.560 5.074 0 40 JKAB CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCCC)c(OCC)c4)c(=O)n3n2)cc1 16733052 CHQCFZNOQUFTCQ-MOHJPFBDSA-N 493.629 5.122 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846251 YWXVIJYEINTQCG-UHFFFAOYSA-N 453.564 5.323 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3c3cccnc3)cc2)cc1 17270821 FBVSJYAQIBBTNT-SANMLTNESA-N 493.629 5.429 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 19867589 HGPNVWHTJLDVMX-UHFFFAOYSA-N 466.628 5.018 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)cc1 19946173 GYNAMWDLONSHJN-UHFFFAOYSA-N 472.566 5.621 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 20048264 CBLAAKXDQJFOLR-UHFFFAOYSA-N 480.973 5.863 0 40 JKAB CCOC(=O)c1ccc(/N=c2\oc3ccccc3cc2-c2nc(-c3ccc(OC)cc3)no2)cc1 20131704 PLBXNKTUOZVUOI-FVDSYPCUSA-N 467.481 5.568 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2Cl)cc1 20152867 PKMXZRVMAHUSDR-UHFFFAOYSA-N 458.967 5.398 0 40 JKAB O=C(c1cccc(C(F)(F)F)c1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2 20387332 QLWZMSVORJPWAC-UHFFFAOYSA-N 493.835 5.242 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)c(Br)c1 20395649 IRRLNLKXLIJCEY-UHFFFAOYSA-N 481.415 6.669 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)c1 20483399 RIGVYSDJHGMVGS-INIZCTEOSA-N 457.423 5.034 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2Cl)CC1 20528930 NYZDTRVLVPGKSK-JLHYYAGUSA-N 492.019 5.947 0 40 JKAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCCC(C)C)c(OCC)c2)n2c(nc3ccccc32)N1 20633519 GRDQMLUKYFTKNJ-MHZLTWQESA-N 491.632 6.492 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3-c3nc(-c4cccc(C)c4)no3)CC2=O)cc1 20899959 KAWATLRIOQWWGV-FQEVSTJZSA-N 452.514 5.012 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431260 KENBPLWVJZZNDV-MHZLTWQESA-N 494.657 5.493 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1cc(Cl)ccc1Cl 22751164 NCYGSRAHCNWHNB-UHFFFAOYSA-N 492.840 7.050 0 40 JKAB Cc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1 23157217 DTCPAPUQYPGWND-QFIPXVFZSA-N 482.053 5.493 0 40 JKAB O=C(c1cc(-c2ccco2)nc2ccccc12)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 24746421 HOBOYZBYNYELPC-UHFFFAOYSA-N 470.916 6.003 0 40 JKAB C[C@H](OC(=O)c1cccnc1SC(F)F)C(=O)N(Cc1ccccc1)Cc1ccccc1 24773214 UFNUGLOTRWALFJ-KRWDZBQOSA-N 456.514 5.171 0 40 JKAB COc1ccc(-c2nc(COC(=O)CSc3ccc(Br)cc3)cs2)c(OC)c1 24776270 DXJLAEVCVAGNGE-UHFFFAOYSA-N 480.405 5.425 0 40 JKAB Cc1cc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(C)c1Cl 26781409 SNFWKNCDNJHFQI-RUZDIDTESA-N 465.037 5.104 0 40 JKAB Cc1ccc(Nc2nn(CN(Cc3ccc(C(=O)NC4CC4)cc3)C3CC3)c(=S)s2)cc1C 27539018 DEVBJJKVCNLFRY-UHFFFAOYSA-N 479.675 5.549 0 40 JKAB COc1ccc(C(=O)C[C@H](c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 28287676 DOYVNSFXROHGBL-HSZRJFAPSA-N 463.382 6.098 0 40 JKAB O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1)c1cc(=O)c2ccc(Br)cc2o1 28288640 OJPRTJJTPAPSHK-IBGZPJMESA-N 489.797 5.166 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 30944182 CBSQYLDQBRHOTN-OAQYLSRUSA-N 453.413 6.111 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Sc4ccc(Cl)cc4)o3)C2=O)cc1 32109628 TVHVCNWGLDUPPT-XDHOZWIPSA-N 484.986 6.068 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccc2c(c1)OCO2 32126905 WJTRJVFQZRBSPP-UHFFFAOYSA-N 486.336 5.657 0 40 JKAB CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@@H]5[C@]4(C)CC[C@H](O)[C@]5(C)C(=O)O)CC3=CC[C@@H]12 32296315 RGIWJHUJDHZDIN-PMVHANJISA-N 472.710 6.204 0 40 JKAB biogenic CCc1ccccc1NC(=O)CNC(=O)c1cc2sc(Nc3ccccc3OC)nc2s1 32928254 VGMQCMONRZXNEG-UHFFFAOYSA-N 466.588 5.041 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccc(Cl)cc1 33540658 QHWKRFDTSBIPEM-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB O=C(c1ccccc1)[C@@H](OC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1 33780527 OXVYGEIGIWIHMI-CGHROHBMSA-N 453.376 5.888 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(-c4nc5ncccc5o4)ccc3C)o2)cc1C 35155280 GNMJXXAQILBCPE-UHFFFAOYSA-N 482.565 6.202 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 35253734 OURGWHCEKUDMQC-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CC1=C[C@@H](CNCc2ccc(Cl)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 35442722 GHNOWFURIHORAX-ONTIZHBOSA-N 454.018 5.310 0 40 JKAB biogenic,in-vitro O=C1N/C(=N\c2ccc(Cl)cc2Cl)S/C1=C/c1ccc(OCc2ccccc2Cl)cc1 35645222 YODLZEBQUJRFKZ-SRZZPIQSSA-N 489.811 7.117 0 40 JKAB O=C1N/C(=N/c2cccc3ccccc23)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 35645415 OYUYAPSTXGGGSE-PCLIKHOPSA-N 470.981 6.964 0 40 JKAB COc1ccc(/C=C2\C[C@@H]3[C@H]4CCc5cc(OC(C)=O)ccc5[C@@H]4CC[C@@]3(C)[C@H]2OC(C)=O)cc1 36612208 XTWNDBCQIVBUMG-QIFIVXFZSA-N 474.597 6.102 0 40 JKAB COCCc1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1 40160646 VKWQSTKZDTVXFC-UHFFFAOYSA-N 461.587 5.172 0 40 JKAB O=C(O[C@@H](c1ccccc1)c1ccncc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 48309268 OEFSNPMTSANKHA-NRFANRHFSA-N 475.898 5.698 0 40 JKAB COc1ccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(C)c(Cl)c4)c3)cc2)cc1 49421997 FQKWPINQDSVBJJ-UHFFFAOYSA-N 488.975 5.335 0 40 JKAB CC[C@@H]1CCc2sc(-c3nnc(SCc4cc(=O)oc5cc(NC(C)=O)ccc45)n3C)cc2C1 49625152 ILXOVLGHFKNOBB-OAHLLOKOSA-N 494.642 5.416 0 40 JKAB Cc1cc(Nc2nc3ccccc3nc2N2CCN(/C=C/c3ccccc3)CC2)n(-c2ccccc2)n1 53392539 SOOIKXQPFDMLGJ-WUKNDPDISA-N 487.611 5.660 0 40 JKAB CSc1ccc(CN(C(=O)COCCOc2ccccc2)c2ccc3nc(C)[nH]c3c2)cc1 58305507 VFGPYZTWQMKKMR-UHFFFAOYSA-N 461.587 5.222 0 40 JKAB CC(=O)c1cccc(NC(=O)NC[C@]2(C)C[C@H](NC(=O)Nc3cccc(C(C)=O)c3)CC(C)(C)C2)c1 59461436 SHYDMYWTDOTQSR-UFHPHHKVSA-N 492.620 5.620 0 40 JKAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc3[nH]c(Cc4ccccc4F)nc3c2)c1 62572039 OYAJNFSRYFRWEJ-UHFFFAOYSA-N 472.549 5.161 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3Br)nc3ccsc3c2=O)c1 67216161 QCHXXMJLPNJAIX-UHFFFAOYSA-N 486.416 5.249 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)NCc4ccc(F)c(Cl)c4)nccn3n2)cc1C 67290014 NVQAREYJAVCGEL-UHFFFAOYSA-N 454.958 5.214 0 40 JKAB Cc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cn(-c4ccccc4)nc3-c3ccsc3)C2)cc1 69375100 LLSQEVRNGRNLQO-QHCPKHFHSA-N 462.600 5.020 0 40 JKAB COc1ccc2nc(Cl)c([C@H]3CC(c4ccccc4Cl)=NN3C(=O)CCC(=O)O)cc2c1 71924261 BMOQMSCPLOYABA-HXUWFJFHSA-N 472.328 5.093 0 40 JKAB CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2C(=O)OCc2ccccc2)cn1 72215109 WLYSYNQHLRVSOP-DENIHFKCSA-N 453.583 6.095 0 40 JKAB Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)c(C)c3s2)n1 72228885 RWSUJFNWYACIDU-UHFFFAOYSA-N 469.010 6.165 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 89878773 IUTZPWPFTIJSEN-OJZLATTGSA-N 452.510 6.228 0 40 JKAB CCOC(=O)c1sc(NC(=O)CCC2CCN(Cc3ccccc3)CC2)c(C(=O)OCC)c1C 96305946 NIMJWBIBXHYGCV-UHFFFAOYSA-N 486.634 5.041 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)C(c4ccccc4)c4ccccc4)cc3)C(=O)[C@@H]2C1 101974370 FDDSJPQUUFAILR-LOSJGSFVSA-N 451.522 5.270 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 102186086 VDLQWSWYCJAKST-USNOLKROSA-N 483.630 5.883 0 40 JKAB COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2CCc2ccccc2)cc1 102648473 XKUNDOWQMNNCGR-LJAQVGFWSA-N 452.598 7.204 0 40 JKAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 107645715 QLPXGBVZGQBPCA-UHFFFAOYSA-N 479.631 5.348 0 40 JKAB O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1sc2cc(Cl)ccc2c1Cl 107985908 LOZIYLQELLURQU-UHFFFAOYSA-N 498.869 7.112 0 40 JKAB Cc1cc(SCc2nc(-c3ccc(C(F)(F)F)c(F)c3)sc2C)ccc1OCC(=O)O 108646655 MDFXZJNBOYYSLS-UHFFFAOYSA-N 471.497 6.341 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)cc1 108897384 UHGZHSKRQHZBMN-VFOTVIGXSA-N 470.635 5.077 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)CCCC2 223042772 ODCZLEVCZDUNHS-MHZLTWQESA-N 494.632 5.476 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 223631825 BRMXTWIFTCGQSQ-QDPGVEIFSA-N 491.075 6.054 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 223710239 WQPBTXVBSXGGKZ-IBVKSMDESA-N 497.010 5.413 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1 223785169 IPQWIJHRADNOEQ-RTBURBONSA-N 460.422 5.481 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)cc1 223826191 BEVIHZKSYVHWRQ-IZZNHLLZSA-N 454.599 5.757 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223910677 XLTSIMNCRUGGDS-RPBOFIJWSA-N 458.562 5.724 0 40 JKAB C[C@@H](C(=O)Nc1ccc2c(c1)oc1ccccc12)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224015285 WKKUPCUIWCHILC-ZDUSSCGKSA-N 477.369 5.686 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccc(Cl)c(C)c3)c2)cc1 224211370 QRCCVHYXUYEJLZ-UHFFFAOYSA-N 481.976 6.445 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 224220479 XCBFOPUWNCFKDN-KAYWLYCHSA-N 452.627 6.283 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](CC)C(=O)NC2CCCC2)cc1 224317795 QPYVCZYHDCFYPM-VWLOTQADSA-N 455.042 5.701 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 224348525 XLWHZCSIZRCFIM-RPBOFIJWSA-N 469.566 5.779 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224352373 MKLPRNJJFMGBLS-SFHVURJKSA-N 481.489 5.725 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224418705 UVQBBQJUDNNFPL-RPWUZVMVSA-N 473.529 5.444 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1Cc1ccccc1 224430730 SOQUZOSQIVQJFB-CLJLJLNGSA-N 456.590 5.864 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccc(Cl)cc1 224501015 MSENGPYDZBHAGF-UHFFFAOYSA-N 473.956 7.362 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCN(Cc2cccc(Cl)c2Cl)CC1 224541120 IRRRQDBHSSJKMM-UHFFFAOYSA-N 453.369 6.744 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C)cc1 224598946 XBBZXGLELXPZRK-MUUNZHRXSA-N 472.629 5.103 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1CSc1ccc(C)cc1 224668717 VNJYXFNEBKPQQW-UHFFFAOYSA-N 474.670 6.265 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224764613 HTTOQGZZETWCPP-HHHXNRCGSA-N 474.670 5.393 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 224805025 SFYDOTVMCDQGAU-JOCHJYFZSA-N 483.867 6.159 0 40 JKAB Cc1ccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846583 ZMEGEUGCJZUQLG-AREMUKBSSA-N 481.011 5.495 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)ccc1Cl 224949800 ACDAKVUVCMVJQW-SANMLTNESA-N 497.010 5.331 0 40 JKAB CN(c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224953477 NIZVSUHZYXKFHB-UHFFFAOYSA-N 484.021 5.408 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1C 225173267 JYEKKULZQHHLDI-KAYWLYCHSA-N 481.625 5.706 0 40 JKAB COC(=O)c1cc(NC(=S)NCCSCc2c(Cl)cccc2Cl)ccc1Cl 225365272 BYZKIUBLGYVZRW-UHFFFAOYSA-N 463.839 5.653 0 40 JKAB CCOc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccc(F)cc3)n2)cc1 225529924 VTJGCRDYRHAISE-UHFFFAOYSA-N 488.544 5.325 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225546610 JEODESKVMDKGHH-OFNKIYASSA-N 459.030 5.366 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225547712 ZBCMLCMDDUSABP-KRWDZBQOSA-N 451.394 5.094 0 40 JKAB CC[C@H](C)Oc1c(C)cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C 225583288 RKYTUZWYLBCOGI-KRWDZBQOSA-N 450.406 6.474 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 225615543 UIMUCYPPTNYDOP-AUSIDOKSSA-N 461.071 5.604 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccc(Cl)cc4Cl)ccc32)cc1 225846961 CGFRPFLTKXJBRN-UHFFFAOYSA-N 461.370 5.306 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)n2)C1 225991744 DKAIWXLAKDEXAL-QZTJIDSGSA-N 490.092 5.940 0 40 JKAB O=C(COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]3CC[C@@H](C3)[C@H]21)Nc1ccc(Cl)cc1 245225668 BWWBGYHILIMMNK-JHMGHEOOSA-N 499.057 5.760 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1[C@H]2CC[C@H]1CC(Cc1ccc3ccncc3c1)C2 257234981 GVWAMEKBGZALEG-DQEYMECFSA-N 450.542 5.443 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N[C@H]1C[C@@H](c2cccc(-c3ccccc3F)c2)O[C@H]2CCCC[C@H]12 257278858 ODYJOCVISANDQF-DALQOBCZSA-N 478.007 6.894 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccc(C)cc2)cc1 260840484 VNLRMQNIGOTNMV-JOCHJYFZSA-N 476.642 5.255 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cccc(Cl)c1N1CCCC1 408571473 CDGLHNGZJPBHFM-WYMLVPIESA-N 451.979 5.727 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1Cl 408582633 DWIUSWXHNDDBKE-UHFFFAOYSA-N 491.824 5.085 0 40 JKAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1c(C)cccc1C(C)C 408620403 JLSSYACCWAQARA-UHFFFAOYSA-N 492.641 5.586 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(Cl)cc2Cl)C(=O)O)n[nH]1 408631646 KXZNULSVTBGWMQ-UUASQNMZSA-N 456.738 5.658 0 40 JKAB Cc1ccc(-c2ccc(/C=C(\Sc3nc4ccccc4o3)C(=O)O)o2)c(Br)c1 408633869 MPOQFDSSFUSWCT-ODLFYWEKSA-N 456.317 6.377 0 40 JKAB CCOc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 408635593 FNMJPIXEGPIAJY-UHFFFAOYSA-N 478.492 5.466 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)c1 408646366 OQHCQFDMQDQQNQ-UHFFFAOYSA-N 488.540 5.199 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4c(C)cccc4C)CC3=O)cc2)cc1C 408655617 HVOPLXVTECOXTF-QFIPXVFZSA-N 486.568 5.247 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccc(C)c(C)c5)cc4)c3)C(=O)[C@H]2C1 408687728 VIJCDKWYXYFSSK-SVBPBHIXSA-N 480.564 6.194 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1C 408695435 UUNGOZIWLOJHLR-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CSCc2ccccc2)cc1 408922582 PAMCYFUOITWBBW-UHFFFAOYSA-N 455.648 7.665 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3cc(Br)c(Br)o3)C2=O)c1 408955554 XQLUSNUGXGDVSH-QPEQYQDCSA-N 457.143 5.350 0 40 JKAB O=C1OC(c2sc3cc(Cl)cc(Cl)c3c2Cl)=N/C1=C\c1ccc(Cl)cc1Cl 408969452 NQIVHIADTNBQAW-BASWHVEKSA-N 477.583 7.513 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408973299 LHUCIUBYBDMSJY-VWLOTQADSA-N 450.991 5.087 0 40 JKAB COc1ccc(Br)cc1/C=c1\sc2nc(-c3ccccc3)c(-c3ccccc3)n2c1=O 408975576 NGJIACRHXBGIFV-QNGOZBTKSA-N 489.394 5.409 0 40 JKAB S=C(Nc1ccc2ccccc2c1)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 408980651 RYDOWTZGTZASSB-UHFFFAOYSA-N 494.670 8.049 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4nc(Cl)ncc4F)c3)C2=O)cc1 409156661 LMXPOJNYPOMXAJ-VCHYOVAHSA-N 498.923 5.045 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)c1 409161861 ZRZDESXPJCMBQW-UYRXBGFRSA-N 482.608 5.828 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCCOc4ccccc4)c3)C2=O)cc1 409165849 ATPFVIWPEXODHE-JJIBRWJFSA-N 488.565 5.128 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1ccccc1F 409178881 OKRLFNZKMGVDAK-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409179874 OVZVEMFQYZINKZ-STOJIQEYSA-N 477.435 7.220 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O 409202796 SFHUDNOOWOGRLW-ZVHZXABRSA-N 475.566 5.654 0 40 JKAB O=C(COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl)Nc1ccccc1 409209477 FRBJHNXTJWUHDB-CIAFOILYSA-N 499.375 6.252 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Br)cc1)c1ccccc1 409235840 CLNYZSGMWPNDRO-KRWDZBQOSA-N 487.419 5.060 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1ccccc1 409387572 CKMCNHZIPGZTBV-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCCc1cc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)no1 643567273 XKMGCVHWMBMDSX-BJKOFHAPSA-N 458.606 5.118 0 40 JKAB COc1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)n1 643573744 LUMSADLJBXYESL-UHFFFAOYSA-N 479.665 5.076 0 40 JKAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3ccccc3Cl)CC2)C1=O 643580118 QWYRJGVOIMCZJT-UHFFFAOYSA-N 483.052 5.145 0 40 JKAB CN1CCCCCOc2ccc(C(=O)NCC(C)(C)c3cccc(F)c3)cc2Cc2cccc(c2)C1 643580616 YBTGGGNAEUSDEK-UHFFFAOYSA-N 488.647 6.119 0 40 JKAB COc1cccc(CC(=O)N2CCCCCCCCN(C(=O)c3ccccc3C)Cc3ccccc32)c1 643589479 UWBQGTBCVRFBSN-UHFFFAOYSA-N 498.667 6.576 0 40 JKAB CO[C@@H](c1ccc(Cl)cc1Cl)[C@H]1O[C@H](OC)[C@](C)(O)[C@@H]1OCc1ccc(Cl)cc1Cl 1569972027 DADADTZLOMPWAD-XIYVOTBMSA-N 496.214 5.695 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)c(C)c1 916209 ZIQOQKUVHSKZOW-UHFFFAOYSA-N 458.587 5.253 0 40 JKAB Cc1ccc(C(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2-c2ccccc2)cc1 925117 OKYNJSZWUQQGET-UHFFFAOYSA-N 461.616 5.250 0 40 JKAB Cc1ccc(-c2csc3nnc(SCC(=O)Nc4ccc(N5CCCC5)cc4)n23)cc1C 1238054 ZEKWNMZXYDBNBG-UHFFFAOYSA-N 463.632 5.406 0 40 JKAB Clc1ccc(CN(Cc2ccco2)[C@@H](c2cccs2)c2nnnn2C2CCCCC2)cc1 1338546 ZLMDNJBZDBIFSC-QHCPKHFHSA-N 468.026 6.278 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCC(=O)c1ccccc1 1454468 DOUSKSVPHNNQKP-UHFFFAOYSA-N 456.494 5.445 0 40 JKAB biogenic O=C(c1ccccc1)[C@H](Nc1nc2[nH]c(-c3ccccc3)c(-c3ccccc3)n2n1)c1ccccc1 1725213 HEFXNBYMHGTKPG-AREMUKBSSA-N 469.548 6.428 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1 1895498 ICQQJQXVGKROTL-UHFFFAOYSA-N 465.578 6.697 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1ccc(OCCC)cc1)N(C(C)=O)c1ccccc1-2 2104203 IZOCXQYEFUZHTP-RUZDIDTESA-N 478.618 6.054 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC 2165086 GOLHLORZAHZIMM-BOPFTXTBSA-N 482.783 6.141 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)/C=C/c4ccccc4)cc3s2)cc1 2181723 RCELFHFOGRKQEV-XNTDXEJSSA-N 473.623 6.241 0 40 JKAB CSC1=NC2=NC3=C([C@@H](c4ccc(F)cc4)Oc4ccccc43)[C@@H](c3ccc(C)cc3)N2N1 2254926 ZFFREYFSEAERPK-DNQXCXABSA-N 456.546 5.629 0 40 JKAB Cc1oc2cc(OC(=O)[C@H](C)NC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc(Cl)cc1 2266301 NWJDGQOHMJOLCZ-INIZCTEOSA-N 491.927 5.642 0 40 JKAB Cc1ccccc1-n1c(SCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2295058 WPOXCLJOJSDIOS-UHFFFAOYSA-N 478.661 7.258 0 40 JKAB Cc1ccc(OCc2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccccc2)cc1 2339995 VLYJFLRSCLJRTA-UHFFFAOYSA-N 456.398 6.754 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)cc1 2416669 YDOZGZRDMCCHKD-VWLOTQADSA-N 473.956 5.860 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)ccc1OCCC(C)C 2428497 MEYNNALSSGMPQD-IBVKSMDESA-N 491.584 5.259 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccccc2)c(Br)c1 2434215 DOAHHUAQIPXNSS-UHFFFAOYSA-N 480.391 5.131 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 2452807 KAQMTTXSUBHLFP-GOSISDBHSA-N 477.033 6.832 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1 2631169 QQAYXNNHMBATRU-UHFFFAOYSA-N 464.930 5.615 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 2638728 XZCBUVAXYTXSNL-UHFFFAOYSA-N 482.602 5.079 0 40 JKAB CCn1cc(C(=O)Nc2ccc(Oc3ccc(C(C)(C)CC)cc3)cc2)c(=O)c2ccc(C)nc21 2643890 MXWYDQKQXVTSAM-UHFFFAOYSA-N 469.585 6.457 0 40 JKAB CC[C@H](NC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Br)cc12)c1ccccc1 2769097 JQPIHUSHIFCUGR-QHCPKHFHSA-N 459.387 6.854 0 40 JKAB CCOC(=O)N[C@H](NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3130800 HTTZDKMKMACLMV-VIFPVBQESA-N 474.024 5.376 0 40 JKAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 3226622 ZQJRZOIVZRZFHZ-HXUWFJFHSA-N 484.577 5.871 0 40 JKAB CC(C)c1ccccc1NC(=O)COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 3229760 OVIPZYXEAZUSNS-UHFFFAOYSA-N 456.464 6.368 0 40 JKAB CCOc1ccc(-n2c(SC[C@@H]3CCCCO3)nnc2-c2ccc(Br)cc2)cc1 3292642 JDDODUKDKOECFK-FQEVSTJZSA-N 474.424 5.757 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(C)n1C[C@H]1CCCO1 3314610 YYITYLKSEJFTFF-OAQYLSRUSA-N 491.588 5.097 0 40 JKAB COc1cc2c(cc1NC(=O)COC(=O)Cc1ccc(-c3ccccc3)cc1)oc1ccccc12 3322521 QNBGYCPRMUKGCF-UHFFFAOYSA-N 465.505 5.986 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(C)n1C[C@H]1COc2ccccc2O1 3346576 DMJGWZLUEZKFHS-IBGZPJMESA-N 479.533 5.109 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)nc1C 3655735 XYWJHRJRXIGRMB-FQEVSTJZSA-N 492.528 5.240 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]c2c1 6409665 XHSJFBHFTUXFEQ-UHFFFAOYSA-N 484.980 5.329 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 6632115 VVWYNQNQPZKURA-KNWZFJHESA-N 477.560 5.411 0 40 JKAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1S[C@@H](C)C(=O)Nc1cccc2ccccc12 6878533 JEJLVUVFQUICLI-KRWDZBQOSA-N 480.037 6.144 0 40 JKAB Cc1cccc(C)c1OCCn1c([C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21 8587001 OCMMXWCZNWIPCR-JOCHJYFZSA-N 457.549 5.387 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)cc1 8752712 OFSPTAKSFZKMGB-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB O=[S@@](CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Br)cc1 8762159 VZLWTPVIUYZFDX-AREMUKBSSA-N 470.215 5.800 0 40 JKAB C[C@]12C(=O)N(CCCc3ccccc3)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 8788841 DQLKSMBUPXMKQF-NGQVCNFZSA-N 498.026 5.486 0 40 JKAB biogenic Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)ccc3O)nc2c1 8835181 DPPLILNIOLTONS-UHFFFAOYSA-N 486.380 6.251 0 40 JKAB CC[C@H](C)COC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 8836561 MUHZPGOFZSHGSS-ZDUSSCGKSA-N 453.340 5.121 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1 8901908 AWODXPBNJPCJMS-UHFFFAOYSA-N 492.019 5.443 0 40 JKAB CCSc1nc(NC(C)C)c2cnn(CCNC(=O)CC(c3ccccc3)c3ccccc3)c2n1 8948679 ULQPAURWSAAWRG-UHFFFAOYSA-N 488.661 5.097 0 40 JKAB COc1ccccc1-n1c(SCc2cn3cc(Cl)ccc3n2)nnc1-c1cccs1 9224107 WDSMJOHFGYBLHT-UHFFFAOYSA-N 453.980 5.598 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1O[C@H](C)CC 9234310 HFRZSOQSJREUHV-FEMWLQECSA-N 468.575 5.246 0 40 JKAB CC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Oc4ccccc4)cc3)=NN12 9332729 TYEVFGZUOGMCCG-SANMLTNESA-N 453.542 5.361 0 40 JKAB CCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OC 9375276 AOAFRXODZBZXEY-PLRJNAJWSA-N 482.605 5.825 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1cccc(C)c1)cn2Cc1cccc(C)c1 9435632 VNADEMJRDKKANQ-UHFFFAOYSA-N 492.616 5.485 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 9536175 FRASYDJRIJGSNE-VGOFRKELSA-N 468.598 5.508 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1ccc(Cl)c(Cl)c1)Nc1ccc(F)cc1 9599254 LTMAYIVBFPSANC-UHFFFAOYSA-N 464.393 6.366 0 40 JKAB CS(=O)(=O)Nc1ccc(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 9715239 LDWSMIMORFQNJP-UHFFFAOYSA-N 463.584 5.090 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)N1CCC(Cc2ccccc2)CC1 9729030 QOCHLLSUEULFGU-SFHVURJKSA-N 464.610 5.381 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c(oc3ccccc32)c1=O 9751313 PYFMHYPESWTIHT-UHFFFAOYSA-N 457.502 5.198 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)n1CCc1cccs1 9815829 FFDMCIYKNXDKJD-UHFFFAOYSA-N 463.632 5.373 0 40 JKAB COc1cc(C(=O)N(Cc2cccnc2)c2nc3c(Cl)cccc3s2)cc(OC)c1OC 9829720 BSJOBLUUYNVMSJ-UHFFFAOYSA-N 469.950 5.218 0 40 JKAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 9877349 CLWQLNIIWXVFOA-QFIPXVFZSA-N 497.668 6.040 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)cc2Cl)n1-c1ccccc1 9885389 XRRYLIYFLKFXPJ-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB C[C@H](Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1cccc(Cl)c1 9933732 NKPYNLUPZRHGSR-INIZCTEOSA-N 459.941 5.451 0 40 JKAB COc1ccc2c(c1OC)C(=O)O[C@H]2c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 9968562 WBJGEVKGLLWMOS-UHSQPCAPSA-N 490.559 6.319 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2C)nc2c(oc3ccccc32)c1=O 9971049 OFQXHGPYHJDUJM-UHFFFAOYSA-N 469.566 5.788 0 40 JKAB O=C(OCc1nnc(-c2ccc(Br)o2)o1)c1ccccc1OCc1ccc(F)cc1 10587269 MQYJCPWKUYSRBS-UHFFFAOYSA-N 473.254 5.167 0 40 JKAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1 11117290 TVIRKXLMMAIDLM-SFTDATJTSA-N 472.408 5.274 0 40 JKAB Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)c1 12551334 PEXBZFNMSDPTKP-UHFFFAOYSA-N 467.631 5.664 0 40 JKAB CC(C)(C)[P@](=Nc1ccc(S(N)(=O)=O)cc1)(Nc1cccc(C(F)(F)F)c1)c1ccncc1 12559799 WAFYEUCLYWWBQN-JGCGQSQUSA-N 496.495 5.732 0 40 JKAB CC(C)OCCCn1c(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)nc2ccccc2c1=O 12760417 GFSFWPXECOJLEC-HNNXBMFYSA-N 494.444 5.638 0 40 JKAB CCC(CC)c1nnc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)s1 12770941 LTBHQKYXASYECN-UHFFFAOYSA-N 462.575 5.926 0 40 JKAB O=C(CN1CCC(C(=O)NCc2ccccc2)CC1)Nc1ccc(Oc2ccccc2Cl)cc1 12848579 PUXKLHOGSXOYEZ-UHFFFAOYSA-N 477.992 5.099 0 40 JKAB CC(C)(C)c1cc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)s2)cc(C(C)(C)C)c1O 12855926 UYWJSVWWLKLHND-UHFFFAOYSA-N 481.514 8.105 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2c(C)cc(C)cc2C)c1OC 13026068 PXMQAXWDEBPIFN-SANMLTNESA-N 490.600 5.669 0 40 JKAB CCOc1ccc(-c2nn(CN(C)Cc3ccc(OC)cc3)c(=S)n2-c2ccccc2F)cc1 13096079 PVGZZFRJPCNBQJ-UHFFFAOYSA-N 478.593 5.706 0 40 JKAB COc1ccc([C@@H](CNc2nc(-c3cccnc3)nc3ccccc23)c2c[nH]c3ccccc23)cc1 13096395 NVBIMXOAFDPKMZ-RUZDIDTESA-N 471.564 6.426 0 40 JKAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4s3)ccc21 13101600 JDVQPVUFUUVYTQ-URXFXBBRSA-N 484.577 5.576 0 40 JKAB O=C(N[C@@H]1C(=O)n2c(nc3ccccc32)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1)c1ccccc1 13126378 DPTVLMKUOSHGJA-QKDODKLFSA-N 485.543 5.239 0 40 JKAB O=C(C[C@@H]1Sc2ccccc2NC1=O)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 13145707 YFMUIENFSVGWOM-QFIPXVFZSA-N 456.523 5.064 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499271 CWJFAIODYDIQTD-HSZRJFAPSA-N 450.631 5.254 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)c(C)c1 13503276 MOTUYRNMCQXWDW-UHFFFAOYSA-N 457.625 5.194 0 40 JKAB C[C@@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C 13870568 DUBRTWNXWNZTSL-LLVKDONJSA-N 471.797 5.646 0 40 JKAB O=C(Nc1cccc2cccnc12)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 14076275 AYXOBZWBUSJNJU-UHFFFAOYSA-N 455.898 5.080 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3)ccc2Cl)c1C 14155408 FREBUVKRQAMWGF-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)ccc3O)nc2c1 14270305 ZERJUZDKRPHIAX-UHFFFAOYSA-N 473.598 6.187 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1 14270549 XITVMZWKOUTXDB-UHFFFAOYSA-N 464.978 5.799 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cccc3ccccc23)ccc1NC(=O)c1cccs1 14271187 RPKLPLBCRKATSI-UHFFFAOYSA-N 461.568 5.289 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3Cl)nc2c1 14274077 NHYRJKFNSOEOMO-UHFFFAOYSA-N 479.945 5.355 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1C 14358877 RPWWCAZOAIDQDB-UHFFFAOYSA-N 466.647 5.156 0 40 JKAB Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3cc(C)ccc3C(C)C)n2)cc1 15859850 PDPSNVLJTCENIE-UHFFFAOYSA-N 458.967 5.063 0 40 JKAB CCN(CC)CCC[C@H](C)n1c(-c2cc(OC)ccc2OC)cs/c1=N\c1cccnc1 15981624 LWXZTFVMMZWFLX-RJQYKMOFSA-N 454.640 5.544 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Oc3ccccc3)c2)N1CCc1ccccc1 16749734 IAPWAHOCTGKLPM-MUUNZHRXSA-N 473.528 6.373 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19868134 WNULHCMPYYJWIL-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 20140284 CLQHWHFCIMKHQX-UHFFFAOYSA-N 461.823 6.623 0 40 JKAB COc1ccc(CCNCc2cc(OCc3ccccc3)c(OC)cc2Br)cc1 20518180 VZUYJQZESAGFEH-UHFFFAOYSA-N 456.380 5.378 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)C3CCCCC3)cc2s1)Nc1c(Cl)cccc1Cl 21085505 VNYJJDFMAUSLJG-UHFFFAOYSA-N 494.469 6.853 0 40 JKAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 22524718 UVPBAFJCURVYQS-NRFANRHFSA-N 458.967 5.245 0 40 JKAB O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1c(F)c(F)c(F)c(F)c1F 22708986 OOOJBUONSMUXDJ-UHFFFAOYSA-N 473.184 6.749 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)Nc1ccc(OCc2ccccc2)cc1 27489032 ZXFWXOMEWMBUHV-PMERELPUSA-N 487.559 5.931 0 40 JKAB COc1ccc(Cl)cc1NC(=O)Nc1nn(Cc2ccccc2F)cc1Br 32609647 JAXHKEQTMFZVTG-UHFFFAOYSA-N 453.699 5.139 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2s1)NCc1ccccc1 33018858 FOLGGDVTAVMQQA-UHFFFAOYSA-N 483.018 6.002 0 40 JKAB CCc1ccc(OCc2nnc(SCc3cc(=O)c4cccc(Cl)c4[nH]3)n2CC)cc1 33067704 KLVXOROGWOUSHH-UHFFFAOYSA-N 454.983 5.227 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3cccc(Cl)c3)cc2Br)c(C)c1 35044247 KEKSFTVOWFBESE-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c3ccccc3n2)cc1OC 35535516 BRMXLFJDQCEFHB-JBYIUTFZSA-N 476.573 5.017 0 40 JKAB COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)/C=C\c1ccc(OC)c(OC)c1 36637174 IAKNUNCTOCTLGR-SQFISAMPSA-N 472.497 5.363 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C(F)(F)F)c2C(=O)Nc2ccc(Cl)cc2)C1 39389025 UWHOIVHGKLFRMZ-LLVKDONJSA-N 458.933 6.306 0 40 JKAB C[C@@H](NC(=O)c1ccccc1Sc1ccc(Br)cn1)c1ccc(NC(=O)C2CC2)cc1 40146630 CGJMISLHGXYRQM-OAHLLOKOSA-N 496.430 5.835 0 40 JKAB CSc1ccc(CN2C(=O)C(O)=C(c3ccccc3)[C@H]2c2cccc(Br)c2)cc1 40485707 QERWZWKZVNDIRU-JOCHJYFZSA-N 466.400 6.224 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(-c4ccc(C)cc4)csc3c(=O)n2CC)cc1 45972207 HWFKEUGTAZNFLZ-UHFFFAOYSA-N 491.682 6.527 0 40 JKAB COC(=O)[C@@H](C(=O)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1)c1nc(C)cs1 48303242 WKLPQRWOYKJRSI-KRWDZBQOSA-N 463.342 5.150 0 40 JKAB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 51347563 HLOVBOMRFHSFEN-OKIBBBQKSA-N 488.672 5.564 0 40 JKAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccncc1)c1sc2cc(F)ccc2c1Cl 60238162 KALFGVDSMMCNPA-UHFFFAOYSA-N 462.937 5.872 0 40 JKAB CCc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(Cl)cc2)cc1 64557674 ORMUJCVLICMATJ-JOCHJYFZSA-N 467.974 5.542 0 40 JKAB CCCCNC(=O)c1cccc(-n2ccnc2SCC(=O)c2ccc(Br)cc2)c1 67206660 ZNBHTQCOVSQIPE-UHFFFAOYSA-N 472.408 5.140 0 40 JKAB CSc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)c1 67292311 KNNXAMXRGBEHHC-QEQSUZCXSA-N 473.392 5.058 0 40 JKAB CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]23C)O1 70680943 DOAJFZJEGHSYOI-PGOIBATFSA-N 476.742 5.712 0 40 JKAB biogenic COc1ccc2nc(Cl)c([C@H]3CC(c4ccccc4C)=NN3C(=O)CCCC(=O)O)cc2c1 71924253 HSHLNECWHZDFHD-JOCHJYFZSA-N 465.937 5.138 0 40 JKAB Cc1ccc(Sc2oc(-c3ccc(Cl)cc3)nc2C(=O)Nc2noc(-c3ccccc3)n2)cc1 72238423 LTCPLBYFUIBGDT-UHFFFAOYSA-N 488.956 6.757 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccc2ncccc2c1 79046955 JCLCOEPHVNGFKU-AREMUKBSSA-N 472.548 5.831 0 40 JKAB Cc1ccccc1Nc1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1C(=O)Nc1ccccc1 96191587 PAESQATWDLFRHD-UHFFFAOYSA-N 487.485 6.719 0 40 JKAB CC(=O)N(c1nc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cs1)c1cccc(C)c1C 97987501 DOZATTCMMZPTKX-VXLYETTFSA-N 486.380 6.096 0 40 JKAB C[C@H]1[C@H](C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)[C@@H](O)CC[C@]6(C)[C@H]5C=C[C@@]4(OC2=O)[C@H]13 100145139 UVBLDLGZDSGCSN-WVTDXSQYSA-N 454.695 6.540 0 40 JKAB CSc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 100773343 XAFDVTZFXFYEQN-VJBWXMMDSA-N 464.974 5.109 0 40 JKAB CCn1c(-c2c(C)oc3ccccc23)cs/c1=N/S(=O)(=O)c1ccc(Br)cc1 100972884 IUAZJNAIFMJDJL-LSDHQDQOSA-N 477.405 5.343 0 40 JKAB Cc1ccc(N[P@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3)N2C)cc1C 102140945 GEAOBCXUYSXRFS-MGBGTMOVSA-N 455.502 5.752 0 40 JKAB CCCC[Sn]1(CCCC)ON=C(c2ccccc2)[C@@H](c2ccccc2)O1 196000556 YWAUFBMPZSGXNF-XJCLVHIMSA-M 458.190 6.221 0 40 JKAB CN(C(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)C1CCCCC1 216427938 HNTKOTWQKVBUKV-UHFFFAOYSA-N 462.615 5.487 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 222780524 AHJYKKFECIPDAA-VWLOTQADSA-N 483.439 5.539 0 40 JKAB CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 222895329 NIAYPVKAYVTSNA-UXHICEINSA-N 460.372 5.626 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)c1 223108485 SHJJCZPRIVHNFA-KRWDZBQOSA-N 451.950 6.426 0 40 JKAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223117428 HNOUYPKFUZFNSM-XZOQPEGZSA-N 497.488 5.684 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)cc(C)c1C 223241541 ASMMVWMJMRTLAD-ICSRJNTNSA-N 489.454 5.085 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2cc(Cl)ccc2OCc2ccccc2)cc1C(C)C 223355186 DSDCNRJLJRCZBP-LJQANCHMSA-N 451.994 6.850 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 223419904 UEEDITHVFMWKLB-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223773926 KOBKISFECCSYCX-NSOVKSMOSA-N 476.605 6.211 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223867560 GDWDEQJZWGMCAF-LJQANCHMSA-N 483.439 6.069 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-c1cccnc1 223887908 KGQZFFROTKQQIJ-CLJLJLNGSA-N 468.630 5.127 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223909499 NCIVRLVIGQGBTA-WDYNHAJCSA-N 489.648 6.269 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223949435 MRVUQIYCIBDFLN-KRWDZBQOSA-N 463.449 5.777 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC1CCCC1 223978685 VHVURSUDWWBIIE-GOSISDBHSA-N 493.500 6.011 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224120644 SUJYYLLVXIVPKT-AVRWGWEMSA-N 459.055 6.060 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1COc1ccc(C(C)(C)C)cc1 224182287 IRYPGWOXVMKMFX-UHFFFAOYSA-N 457.492 6.843 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)[nH]c(C)c2I)cc1 224193030 JWKPWFXKCDYIHR-VQTJNVASSA-N 488.398 5.117 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)cc1C 224278853 NGRKVLVKOMCUIX-SXOMAYOGSA-N 452.627 6.283 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224298567 GKLFYRSUSMWRFH-WUFINQPMSA-N 466.654 6.342 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1cccc2ccccc12 224305689 LUDJOZAGFHXBEM-UHFFFAOYSA-N 452.554 5.390 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NC2CCCC2)cc1 224317841 QPYVCZYHDCFYPM-RUZDIDTESA-N 455.042 5.701 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 224359331 UNMAMMHETMCYQB-AREMUKBSSA-N 469.069 6.262 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1Cl 224383592 WIIDVGWWAOWQBY-SVBPBHIXSA-N 488.056 7.604 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 224408965 IKVCCZPAWWSSDF-JOCHJYFZSA-N 479.473 5.952 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 224477426 LWHKONODNUEVJM-XMMPIXPASA-N 491.459 5.855 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224482194 UPTWTKWMIWRLGU-ZEQRLZLVSA-N 489.000 5.489 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1 224489522 PEJWMPROIHRYJY-DNQXCXABSA-N 489.442 6.120 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 224515557 PYEQCQLDQAHLRP-XMMPIXPASA-N 491.459 6.019 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 224775774 RKGOEPYZJRFXDU-JOCHJYFZSA-N 481.489 5.806 0 40 JKAB Oc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878280 GMJIXCNBMSIJQQ-DHIUTWEWSA-N 462.962 5.114 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 224880102 AIMAFMHEZOCSKJ-XMMPIXPASA-N 456.652 5.065 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1 224881781 LHWPGJSJVRUOPT-MRXNPFEDSA-N 483.461 5.179 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)ccc1F 224891231 FUQYDHMHAFRUAO-CLJLJLNGSA-N 471.605 5.568 0 40 JKAB Cc1cccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224930782 QHGZPUVODBBVEV-GOSISDBHSA-N 461.433 5.711 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)/C(=C/c1ccco1)NC(=O)c1ccccc1 224951619 ISYIOQDIRLPAGF-STZFKDTASA-N 475.397 5.407 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 225159158 PWGHZOSUEAJFBH-HSZRJFAPSA-N 477.432 5.629 0 40 JKAB O=C(c1ccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)cc1)N1CCCCC1 225346854 DEWDGULFODDLDX-UHFFFAOYSA-N 482.502 5.839 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 225349924 NMNOCKARNOVDDH-ROUUACIJSA-N 463.043 5.163 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 225515235 KDYOEZNZSYYLHI-SQJMNOBHSA-N 452.639 5.393 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225641049 HTPHAHGVAGNBRL-QVKFZJNVSA-N 469.840 5.911 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 225713970 PGMXZFSKKYOQTR-FOIQADDNSA-N 485.839 5.748 0 40 JKAB CCc1ccccc1NC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(OC)cc3)ccc2s1 225857083 MGPQTUIXMAVGSQ-UHFFFAOYSA-N 494.638 5.940 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(Oc4ccccc4)n3)CCCCC2)cc1 225991846 MDPDCJWOFKTBEE-UHFFFAOYSA-N 471.001 6.250 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C 253590097 PYXFVCFISTUSOO-IWDTZRGLSA-N 460.743 6.501 0 40 JKAB endogenous,in-man O=C(CCCC(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1)Nc1ccccn1 257221430 DOZDGKGTAQBDMT-HXUWFJFHSA-N 485.510 5.353 0 40 JKAB O=C(c1ccc(Cl)c(N2CCCCC2)c1)N1CCOC[C@H](Cc2cccc3ccncc23)C1 257261370 LHADBVWGXIYLMH-HXUWFJFHSA-N 464.009 5.210 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@@H](c4cncc(Oc5cccc(C)c5)n4)C3)CCOCC2)cc1 257292444 QLMSRJHVCVSRDA-HSZRJFAPSA-N 471.601 5.340 0 40 JKAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)c3cccc(-n4nc(C)cc4C)c3)C2)n1 257317101 VIKSDHBACGEISV-HSZRJFAPSA-N 466.585 5.580 0 40 JKAB CC[C@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260926686 JIRJKSSPCJPICN-IIBYNOLFSA-N 471.450 5.341 0 40 JKAB Cc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(Cl)cc1 260945437 VBTAWGHDBPEQBM-LJQANCHMSA-N 483.033 5.210 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3F)c(Br)c2)cc1C 408554959 GMYCHQOACJBTMQ-UHFFFAOYSA-N 457.343 5.835 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)ccc1OCc1cccc2ccccc12 408633847 MLFXSIDZTFKFJG-QQXSKIMKSA-N 483.545 6.786 0 40 JKAB Cc1cc(NC(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1Br 408643928 CUERJTIOVYCQEE-LLVKDONJSA-N 461.139 5.014 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c2)c1 408679806 HDPFPWXUULGIMD-AGTZKDDFSA-N 498.582 5.952 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(C)c(Cl)c3)n2)cc1 408698182 LUKNAPNUCVIZDX-UHFFFAOYSA-N 451.357 6.364 0 40 JKAB CCN(c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1)S(=O)(=O)c1ccc(SC)cc1 408702002 JCJSCMQWWFULSI-UHFFFAOYSA-N 478.998 5.669 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 408702097 BUBDUJBMXUXSQH-UHFFFAOYSA-N 493.412 5.900 0 40 JKAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 408923315 BKQVMLXMRBKOMF-UHFFFAOYSA-N 475.035 5.630 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)C1=O 409016859 TZOBRUWMSWAYMC-YRIIZNAFSA-N 450.387 6.716 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccc(Cl)cc2)cc1 409095788 JFCHGIPSSLTKFL-UHFFFAOYSA-N 497.451 6.843 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccc(F)cc4)c3)C2=O)cc1 409159755 XBWIXLCOPPMEGX-OEAKJJBVSA-N 492.528 5.088 0 40 JKAB O=Cc1ccc(-c2ccc(C(=O)OCC(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)o1 409179203 PWRBERLKTAESSA-UHFFFAOYSA-N 483.564 6.022 0 40 JKAB Cc1c(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc2n1Cc1ccccc1F 409217073 RHBBTMKVDZYWKD-ZVHZXABRSA-N 476.960 7.031 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCc1ccc(Br)cc1 409376669 CKGWUKUFZBFRDB-OAQYLSRUSA-N 485.403 5.796 0 40 JKAB Cc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1 409386441 TXZNILPSLPDSBP-UHFFFAOYSA-N 476.026 7.027 0 40 JKAB Cc1nc(O)cc(-c2ccc(NC(=O)N3CC4(CCCC4)c4cc5c(cc4[C@H]3C)OCCO5)cc2)n1 509877382 BMAPTEFGEOWLJY-QGZVFWFLSA-N 486.572 5.349 0 40 JKAB Cc1ccccc1OCC(=O)Nc1nc(-c2ccc(Cl)cc2)c(NC(=O)c2ccccc2)s1 585152334 QLHXCPDIAKJVMM-UHFFFAOYSA-N 477.973 6.042 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 585264657 QUUNQTWFVFJBQX-MHZLTWQESA-N 463.961 5.046 0 40 JKAB Cc1cc(OC[C@@]2(O)CCCN(Cc3cccc(OCCN4CCCCC4)c3)C2)cc(C)c1Cl 585280283 MBXVKBZKCSQTNO-MUUNZHRXSA-N 487.084 5.227 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCOc3ccccc3)ccc21 643573812 YAMNKXDFBLSXNL-UHFFFAOYSA-N 493.692 5.661 0 40 JKAB CCN1CCCCCCCN(C(=O)CCC2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583662 ZYVFKJWTFSWRPT-IAPPQJPRSA-N 482.709 6.602 0 40 JKAB COC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2cccc(C)c2C)c1C 871429 VDXPZYNNZRESOE-UHFFFAOYSA-N 450.560 5.284 0 40 JKAB O=C(COc1ccc(Br)cc1)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 989760 LKMHALUMEGBXJE-UHFFFAOYSA-N 457.711 5.928 0 40 JKAB COc1ccc(CSc2nnc3c4c5c(sc4nc(SC)n23)COC(C)(C)C5)cc1 1253921 AAXFDAZUEUNZKE-UHFFFAOYSA-N 458.634 5.213 0 40 JKAB COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 1331666 AEUDBAOFYVEKDB-SANMLTNESA-N 490.650 5.447 0 40 JKAB CCn1c(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)nc2ccccc21 1370939 KEPYUXCJZBWIQI-UHFFFAOYSA-N 451.880 5.083 0 40 JKAB CCCc1nc(SCC(=O)Nc2ccc(C)c(NC(=O)CC)c2)c2c(C)c(C)sc2n1 1372222 XEZNGWAIZIHDAE-UHFFFAOYSA-N 456.637 5.648 0 40 JKAB CC(C)(C)c1ccc(Oc2coc3cc(OCC(=O)OC4CCCCC4)ccc3c2=O)cc1 1904842 IEPKVMOOXQPQEB-UHFFFAOYSA-N 450.531 6.138 0 40 JKAB CCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 2068342 MBUBVWMVHXMTKC-HCXPYDJZSA-N 479.576 5.959 0 40 JKAB CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2150490 UQAQFQSLVFKLEY-HSZRJFAPSA-N 457.482 5.070 0 40 JKAB biogenic COc1ccc(-c2c(NC(=O)c3ccc(F)cc3)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1 2209880 YEMSXCGJVAXNMJ-UHFFFAOYSA-N 457.505 5.225 0 40 JKAB CCOC(=O)c1c(C(C)(C)C)oc2cc(Br)c(OCc3ccc(F)cc3Cl)cc12 2227238 VPRNYNAEAROOFQ-UHFFFAOYSA-N 483.761 7.041 0 40 JKAB biogenic CCCCc1nc2sc3c(SCc4ccc(Cl)cc4Cl)ncnc3c2c2c1CCC2 2240475 JHBFEUSFPUZIPU-UHFFFAOYSA-N 474.482 7.670 0 40 JKAB CCCCCCC(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O 2255695 IJHHLFPNBGOUAS-UHFFFAOYSA-N 472.633 5.385 0 40 JKAB CCCCc1nc2sc3c(SCc4ccc(OC(C)C)cc4)ncnc3c2c2c1CCC2 2360677 QDAUIUNWKUDKLH-UHFFFAOYSA-N 463.672 7.150 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Br)cc2)s1 2411796 IMRXVTXQZYHYLH-IBGZPJMESA-N 496.386 5.355 0 40 JKAB Clc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccc(Cl)cc2)cc1 2453405 ACYJLDIKGNDQAQ-UHFFFAOYSA-N 481.235 7.840 0 40 JKAB O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2)C1(c2ccc(Cl)cc2)CCCC1 3008075 UICZXOVFGXJJRE-UHFFFAOYSA-N 458.414 6.376 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4)cc3N2)cc1 3010947 DEUFHRABMJAOHA-WMZOPIPTSA-N 450.848 5.458 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1sccc1S(=O)(=O)Cc1c(Cl)cccc1Cl 3047287 CTNYKRXRXVFABK-UHFFFAOYSA-N 494.343 6.300 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 3167581 BKQUVVPVIOTRKH-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB Cc1ccccc1N[P@@]1(=O)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2F)N1C 3197768 VYTBVJSSJCZIGR-XIFFEERXSA-N 459.465 5.582 0 40 JKAB CCCCCCc1cc2cc(-c3csc(-c4cc5ccccc5oc4=O)n3)c(=O)oc2cc1O 3240388 VQURWGPTRYCWMO-UHFFFAOYSA-N 473.550 6.518 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1cccnc1 3269401 PZLUZRZNLXIQPH-UHFFFAOYSA-N 485.657 6.308 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 3318060 RKVKQAGDKMHBMK-UHFFFAOYSA-N 477.413 5.385 0 40 JKAB CCn1c(SCc2csc(CC(=O)Nc3ccccc3C)n2)nnc1-c1cccs1 3344422 XYCMEQBJEBSQHE-UHFFFAOYSA-N 455.634 5.265 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1F)c1cccs1 3392455 QCYIDTKCIBFJSA-LJQANCHMSA-N 486.366 5.111 0 40 JKAB O=C(C1CCCCC1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cc(Cl)ccc1Cl 3654042 VHUSDLQDXMXVIP-UHFFFAOYSA-N 486.398 5.464 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656013 VQXJOARGCPRNGQ-SANMLTNESA-N 483.520 5.446 0 40 JKAB CCOC(=O)c1c(SCCN2CCCCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 5733616 QMTUMNZZJKUEFZ-UHFFFAOYSA-N 495.670 5.112 0 40 JKAB O=S(=O)(c1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)N1CCOCC1 6191178 ZKIYTOUNKAGNJA-UHFFFAOYSA-N 499.419 5.897 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 6601507 TZDDXKMZSDMSEO-UKILVPOCSA-N 463.375 6.399 0 40 JKAB COC(=O)c1c(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)sc2c1CCCC2 6879008 SYKAHEKGTOWOIX-UHFFFAOYSA-N 495.651 5.816 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2cccc(Cl)c2)[C@@H]3c2ccc(OC)cc2)cc1 8431657 BVUWWCYWGOARFJ-PIFPOWNGSA-N 486.999 6.794 0 40 JKAB CSc1nc(NCc2ccco2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 8687206 OPMZMHKNOBTZHH-UHFFFAOYSA-N 454.621 6.141 0 40 JKAB CCC[C@@H](CNC(=O)CN1C(=O)N[C@@](CCC)(c2ccccc2)C1=O)c1ccc(Cl)cc1Cl 8726935 OEEGESNARASCBD-GKVSMKOHSA-N 490.431 5.241 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CN1c1ccc(F)cc1 8759662 XNYXEQASELDCGR-SFHVURJKSA-N 463.940 5.818 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)N(c4ccccc4Cl)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8788883 ZWEFIDAVWUMVRN-MMTVBGGISA-N 469.972 6.213 0 40 JKAB biogenic CSc1ccc(Cl)c(C(=O)NC[C@@]2(C)CCC[C@]3(C)c4cc(C(C)C)ccc4CC[C@@H]23)c1 8815625 NOZXVYCVTKLPLQ-KJYTXNCISA-N 470.122 7.626 0 40 JKAB biogenic,in-vitro CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(-c3ccccc3)o2)CC1 8904439 ZRZSREPECBAOPH-WYMLVPIESA-N 477.992 5.557 0 40 JKAB CCOc1cc(-c2ccc(OC)cc2)c/c(=N\c2ccc(OC)c(OC)c2)c2c(C)oc(C)c12 9033917 UXURFJDKXDZYLY-BYNJWEBRSA-N 459.542 6.374 0 40 JKAB biogenic C[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N1CCc2ccccc21 9111733 ZDUMHRPPLBYTKX-GOSISDBHSA-N 474.561 5.055 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)C2c3ccccc3Oc3ccccc32)cs1 9127764 XHDDCNDDSMMJPE-UHFFFAOYSA-N 470.550 5.614 0 40 JKAB Cc1ccc2c(c1)N(C(=O)CN1C(=O)c3ccccc3C1=O)C(C)(C)C[C@@]2(C)c1ccc(Cl)cc1 9189990 QHTOWRMYLWFJJJ-LJAQVGFWSA-N 486.999 5.766 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccc(F)cc1Cl 9190381 URQJASBZRPJYKM-UHFFFAOYSA-N 460.317 6.068 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1ccccc1 9200755 KGENDXLVBKJNGQ-INIZCTEOSA-N 466.463 5.185 0 40 JKAB COc1ccc([C@H](NC(=O)CSc2nc(C(F)(F)F)nc3ccccc23)c2ccccc2)cc1 9222431 ZNRGEEAOQOFQAD-JOCHJYFZSA-N 483.515 5.655 0 40 JKAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9295080 JORMGEWPTXJISF-WOJBJXKFSA-N 475.540 5.210 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCSc1ccc(F)cc1 9317544 RUZNVAZULPGKRX-UHFFFAOYSA-N 454.523 5.216 0 40 JKAB COc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@H](c3cc4ccc(C)cc4nc3Cl)C2)cc1 9404416 RHEIJLBKCJCWFQ-QFIPXVFZSA-N 465.937 5.138 0 40 JKAB CC(=O)c1ccccc1NC(=O)COC(=O)c1cc2ccccc2cc1OCc1c(C)noc1C 9442203 BBRCBYVMICJVNE-UHFFFAOYSA-N 472.497 5.022 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)cc2Cl)sc2nc(-c3ccc4c(c3)OCO4)ccc12 9451201 BKYTZWOUKARAGF-UHFFFAOYSA-N 458.326 5.833 0 40 JKAB COc1ccc(C[C@@H](NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c2ccc(OC)cc2)cc1 9514112 SZTKICOZHGNXLO-AREMUKBSSA-N 484.552 5.571 0 40 JKAB CCOC(=O)c1ccc2ncc3c(-c4ccc(C)cc4)nn(-c4ccc(C(C)(C)C)cc4)c3c2c1 9675931 BWCJHEUDXCLMHV-UHFFFAOYSA-N 463.581 7.023 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(Cl)cc2)cc1 9679569 PBNGNLBEGSUTFF-JOCHJYFZSA-N 463.946 5.718 0 40 JKAB CCCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2c(oc3ccccc32)c1=O 9749657 LFZYLKVBEGXQQC-UHFFFAOYSA-N 455.967 5.005 0 40 JKAB CCOc1cc(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)ccc1OCC(=O)N1CCCCC1 9867871 LGPBGSRJFRTGIZ-VWLOTQADSA-N 470.997 5.011 0 40 JKAB Cc1c(C(=O)NC2CCCCC2)nnn1-c1ccc2noc(-c3ccc(Br)cc3)c2c1 11692860 GBVGVFJLYHHBQX-UHFFFAOYSA-N 480.366 5.209 0 40 JKAB COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H]5CC[C@]4(C)[C@@]3(O5)C(=O)[C@H](Br)[C@]12C 11990691 XDHSPKUJYNEBHS-YXGBAJCLSA-N 481.471 5.308 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3cccc4ccccc34)cc2)cc1 12193147 SALKSWRNOFLINR-UZNNEEJFSA-N 496.610 7.970 0 40 JKAB CCOc1ccc(C2=Nc3ccc(C(C)C)cc3C(c3ccc(-c4ccc(OC)cc4)cc3)=NN2)cc1 12497745 CUOGRTXYJJJNBB-UHFFFAOYSA-N 489.619 7.318 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)c(C)c2)(C4)C3)c1C 12529553 XFMUBDGJSLEMQP-YIOSKMQZSA-N 461.602 5.715 0 40 JKAB C[C@@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 12543687 CMGPVVLVWKLFEA-SNVBAGLBSA-N 473.555 5.465 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)cn1-c1cc(C)ccc1C 12600362 NEDRICOYEUDSOQ-UHFFFAOYSA-N 492.044 6.857 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)/C=C/c3ccc(Br)o3)ccc21 12621119 OINTZDPWZKZWFM-FMIVXFBMSA-N 467.319 5.365 0 40 JKAB COc1cccc(C(=O)N(CCc2ccccc2C)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1 12644608 KBRSVILTTGZWGO-UHFFFAOYSA-N 454.570 5.347 0 40 JKAB Cc1ccc(-c2csc3ncn(Cc4nnc(-c5ccc(Br)cc5)o4)c(=O)c23)cc1C 12771372 LUWNXHIGFWAAAJ-UHFFFAOYSA-N 493.386 5.603 0 40 JKAB COc1ccc(-c2cc(CN(C)C(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)on2)cc1 12798975 AXWRQTNBGFNLOW-UHFFFAOYSA-N 465.509 5.944 0 40 JKAB Cc1c(C(=O)N[C@H](CC(=O)OC(C)C)c2ccccc2Cl)c(Cn2cccn2)nc2ccccc12 12978525 CPIONGNWPSYEOW-HSZRJFAPSA-N 490.991 5.254 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1ccccc1C(F)(F)F 13014196 JOIGTEZKGIPQPR-UHFFFAOYSA-N 487.478 5.334 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C(C)C)cc2)cc1OC 13026745 XPFXHWXUXJGVRU-MHZLTWQESA-N 490.600 5.867 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2cccs2)o1 13497344 FQLCETCRFBQSBR-XMMPIXPASA-N 480.586 5.211 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 13502305 XWXDIKOBGYYDKN-SANMLTNESA-N 473.548 5.260 0 40 JKAB Cc1occc1C(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NCc1ccc(F)cc1)c1ccc(F)cc1 13503537 FYZDMZVDKLUERH-RUZDIDTESA-N 478.470 5.710 0 40 JKAB CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(C)o3)sc2c1 13554581 CFGNIBZMUAQMAB-NRFANRHFSA-N 486.505 5.231 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)NCc3ccco3)cc2c1 13584349 FMQVBHTZDAIQRF-UHFFFAOYSA-N 474.991 5.044 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccccc3Cl)c2)cc1 13628655 IBPYBVXEOBTJIF-UHFFFAOYSA-N 466.006 6.017 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)N2CCc3ccccc32)cc1)c1cccc(Cl)c1Cl 13672155 YSPFXHIVZIKVRC-UHFFFAOYSA-N 475.397 5.163 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccco2)c(Br)c1 13683975 RYNKXONJVDMWDS-UHFFFAOYSA-N 485.378 5.287 0 40 JKAB C[C@H](Oc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)C(=O)c1ccccc1 13941090 FTIVNJFUQLAFOX-QVQYNUOZSA-N 499.566 5.733 0 40 JKAB Cc1cccc(Cn2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)c1 13960682 LIVLHULLYZGDOA-UHFFFAOYSA-N 456.439 6.777 0 40 JKAB CCCCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 14135443 FONLUDMWERZRBL-UHFFFAOYSA-N 464.631 5.210 0 40 JKAB O=C(CSc1ccccc1C(=O)N[C@@H](c1ccc(Cl)cc1)C1CC1)NCc1ccco1 14182944 OUDVOJHBPYUILN-HSZRJFAPSA-N 454.979 5.223 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 14278369 KYIILZCCJVLREY-UHFFFAOYSA-N 475.759 7.251 0 40 JKAB CCC(=O)N1c2ccccc2[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C 14607279 UUKVGLNMINHDGO-KOSHJBKYSA-N 469.006 5.812 0 40 JKAB CCn1cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(OC)cc2)c2ccccc21 15019414 QGFMNRDINMMNAQ-UHFFFAOYSA-N 469.570 5.288 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc(C2CCCCC2)cc1 15081765 FBLCXNALIHLJAD-LJAQVGFWSA-N 474.000 6.395 0 40 JKAB COc1ccccc1C(=O)CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1 15379123 CGJOZRGPFKCQOP-UHFFFAOYSA-N 477.489 5.049 0 40 JKAB CCCN(C(=O)Cc1cccc2ccccc12)C1(C(=O)Nc2ccccc2)CCN(C(C)C)CC1 15980667 AJMZAPBTAAVNLH-UHFFFAOYSA-N 471.645 5.503 0 40 JKAB O=C(CSCCCCCCSCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 16400715 RJWLVPOABSMNHN-UHFFFAOYSA-N 455.472 7.086 0 40 JKAB CCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)CC1 16712870 AZBSYCGSABMWNP-UHFFFAOYSA-N 451.496 5.248 0 40 JKAB COC(=O)c1ccc(OC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 16739507 JFTSWGHACQJENT-UHFFFAOYSA-N 460.489 5.970 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(c1ccc(C(C)C)cc1)[C@@H]1C=CS(=O)(=O)C1 16976998 NJIUOWFKQUMGEM-LJQANCHMSA-N 470.978 5.384 0 40 JKAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 18009593 UHQWYSXYNXTRNU-UHFFFAOYSA-N 455.385 5.657 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)ccc1Cl 20455205 MTZAWVSNXKZVHJ-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 20491306 NTEKMUCAPHSIQS-DQEYMECFSA-N 482.609 5.481 0 40 JKAB CCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccs1 20572852 YMABBTDMOQWKHO-UHFFFAOYSA-N 460.934 5.820 0 40 JKAB COc1ccc([C@H](CNC(=O)c2ccccc2SCc2ccsc2)N2CCCC2)cc1 21912115 WULCFCUAGHKQPO-QHCPKHFHSA-N 452.645 5.616 0 40 JKAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 22509110 RJICQZVGUGKWBK-HNNXBMFYSA-N 479.385 5.509 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 22579951 NQJJLAFBAKRTGU-UHFFFAOYSA-N 468.003 6.142 0 40 JKAB CCOc1ccc(-c2nonc2NC(=O)c2sc3cc(C)ccc3c2Cl)cc1OCC 27529796 SHARWAQGWDXSMI-UHFFFAOYSA-N 457.939 5.963 0 40 JKAB Cc1ccc(Sc2nc3c(C)cccc3cc2/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1 27572892 ZVJXCCMUOIUXIV-LFVJCYFKSA-N 450.563 6.656 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1 32127438 FEVVHBBGUMNKKQ-LJQANCHMSA-N 450.538 7.179 0 40 JKAB COc1cc(/C=C(\C#N)C(=O)Nc2c(Cl)cccc2Cl)ccc1OCc1ccc(F)cc1 32788224 ULQPJRPNFLQPEA-GZTJUZNOSA-N 471.315 6.266 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1nc(-c2cccs2)no1 32801560 MIPSYQAQFFIVKX-ZDUSSCGKSA-N 458.012 6.678 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)cc1C 33000770 NGAHZLBLGHGOGQ-UHFFFAOYSA-N 477.611 5.661 0 40 JKAB Cc1cccn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3ccc(C(C)C)cc3)nc12 33026288 LJCIMMCGTGZCBK-UHFFFAOYSA-N 479.627 5.219 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)c2ccccc2)n1C 33779124 HGVXQNBROWYYSW-IBGZPJMESA-N 477.417 5.224 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 34689879 LAOVOSILUNUKCS-UHFFFAOYSA-N 459.845 6.569 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2CC(=O)Nc1ccc(Cl)cc1 35400127 KWEPEUJTVABTJC-UHFFFAOYSA-N 491.378 5.653 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1ncnc2nc(N3CCc4ccccc4C3)sc12 35533868 MXJCJYCQTXMHGU-UHFFFAOYSA-N 498.033 5.042 0 40 JKAB C[C@H](NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1)c1cc2ccccc2o1 39983582 YAKJZWRGPIFRHK-INIZCTEOSA-N 475.595 5.222 0 40 JKAB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Cl)cc2Cl)n2c(nc3ccccc32)N1 44859721 FDXLJUZHXRQBLN-QFIPXVFZSA-N 456.373 6.508 0 40 JKAB CC(C)c1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)c1 57487997 VLZHYSZVWFWPTB-UHFFFAOYSA-N 470.019 5.955 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CN[C@@H](C)c1ccccc1 58135390 MMVXRLOGHRXDSV-KRWDZBQOSA-N 451.954 5.199 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N[C@@H](C)COc1ccccc1C(F)(F)F 60012760 WSXHYMSCTHCCEM-LBPRGKRZSA-N 455.839 5.189 0 40 JKAB CC(=O)N(c1ccc(Cl)cc1)c1nc(CN2CCc3sccc3[C@H]2c2ccccc2)cs1 62581641 FFPJQZYHJYVRIC-XMMPIXPASA-N 480.058 6.690 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3Cl)nc3cc(C)[nH]c3c2=O)cc1 67237225 AHWMUEJQBRTAFS-UHFFFAOYSA-N 452.967 5.023 0 40 JKAB O=C(Nc1nccs1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(F)cc1F 67295298 GSTMPUONHZEIJY-MOHJPFBDSA-N 462.275 5.415 0 40 JKAB CCOc1ccc(N(C(=O)c2ccc(C(F)(F)F)nc2C)C2CCN(CC(F)(F)F)CC2)cc1 72271955 KXBGKTMSPJWUBK-UHFFFAOYSA-N 489.460 5.481 0 40 JKAB CCS[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 77292287 JDBLGLZAAWCNMD-JSQVPHPLSA-N 492.637 5.749 0 40 JKAB in-vitro C[C@H](OC(=O)c1ccccc1NCCc1ccc(Cl)cc1)C(=O)Nc1ccc2ccccc2c1 95944745 GBUGRUDPFFOICK-IBGZPJMESA-N 472.972 6.332 0 40 JKAB Brc1ccc2c(c1)O[C@@H](c1ccccc1)n1c-2cc2cc(Br)ccc21 96029281 KPQPIDWSRMFMHO-NRFANRHFSA-N 455.149 6.773 0 40 JKAB O=S(=O)(/N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc(F)cc1 100972735 IOOZYSZPSHVCCP-DARPEHSRSA-N 489.391 5.397 0 40 JKAB COc1ccccc1[C@H]1[C@@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@H]2ON1c1ccccc1 101063109 XGKXKPRQITVARF-ONTIZHBOSA-N 469.324 5.053 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccc(Cl)cc1Cl 101190252 KAJOJKATIZPWKJ-UHFFFAOYSA-N 455.798 5.964 0 40 JKAB COc1cccc([C@H]2C3=C(O)C[C@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(=O)C2CC2)c1 101413221 NHXSVZUBFZGBBR-DJUQAAIZSA-N 478.592 6.964 0 40 JKAB O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 102663039 ILZANGSWKGGKFD-PWRODBHTSA-N 473.743 5.698 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1ccccc1F 107042195 FCMAXPWDRNPYQA-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 108897481 OTIGFLZOVOYDKJ-OSAWLIQMSA-N 481.445 5.278 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1)c1ccc(C)cc1 113964831 FGEFKLXPABNAAK-RUZDIDTESA-N 464.631 5.459 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(Br)cc1)[C@H]2O 118916172 SQSATFFWMCAYDW-MWTCWPBVSA-N 457.452 6.127 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3C[C@H](F)[C@@]2(O)C1 118934624 FPKAKGMAUFANQP-NGYRYOBISA-N 464.706 7.102 0 40 JKAB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)ccc1Cl 214471275 AFGDSHYWOJNKBD-UDWIEESQSA-N 496.928 5.062 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223026477 PGZALQPBFCWRPC-RUZDIDTESA-N 497.060 5.682 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1C1CCCCC1 223108450 ADJXQSDTTUJAEY-GOTSBHOMSA-N 481.463 5.940 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 223313120 XAUWYNQHLSRCLB-FNZWTVRRSA-N 497.466 6.091 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C)cc1 223346239 RNLKLFADCAVWFO-AREMUKBSSA-N 463.021 5.357 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 223484464 YXRQJTILJKZCQL-NVQXNPDNSA-N 493.047 5.582 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1Cl 223527711 CMRVTWRUMSPXEL-XZOQPEGZSA-N 463.969 5.233 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 223539203 AUSKONQTKVLIQP-FQEVSTJZSA-N 453.385 5.397 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)c(C(F)(F)F)c1 223689412 PTVKEKWCKVFONJ-UHFFFAOYSA-N 482.911 5.015 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)cn2)C1 224008433 YZWNDXWOUXUJKP-BGYRXZFFSA-N 454.659 5.892 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(Sc4ccccc4)nc3)CCCCC2)cc1 224009018 KJYZHPPTRPRSOR-UHFFFAOYSA-N 451.636 6.560 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 224050226 QBZRLEGCPOGVQL-SFHVURJKSA-N 459.030 5.348 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 224054319 QFWYHAITHQDGBA-INIZCTEOSA-N 451.007 5.044 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 224197178 UJTWBAVQJVMNQG-SANMLTNESA-N 493.047 5.502 0 40 JKAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(Cl)ccc1Oc1ccc(OC)cc1 224199188 QQYGKAZGMNKNHX-RUZDIDTESA-N 465.977 6.816 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224215245 DAXTZACNNKGVPF-VWLOTQADSA-N 493.047 5.582 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224278398 WHQHOOIHUWZOSO-RUZDIDTESA-N 493.047 5.582 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224288356 LGXGDQKVOFOUTC-SANMLTNESA-N 477.048 5.746 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(CC)cc1 224322640 ZUOLSAWOKZEBCR-NDEPHWFRSA-N 474.620 5.487 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nnc(SC(C)C)s3)c(Cl)c2)cc1 224383844 GZCYDMIUNJWYQX-UHFFFAOYSA-N 483.040 5.054 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1cccc(Cl)c1 224489181 FTLWIPCEZPDQCE-UHFFFAOYSA-N 485.194 7.530 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 224545025 HYFNEVJXFUQTOU-HXUWFJFHSA-N 495.845 5.061 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)cc1 224708446 RCNWGHFOOIJSJV-SFHVURJKSA-N 477.468 5.182 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224810957 BDRIZNCMJKWMMY-GDLZYMKVSA-N 484.640 5.245 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224835906 HYTWWFCLUVEQCG-PMERELPUSA-N 498.711 6.390 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)cc1 224877447 JZGBDZNYRJNNSJ-PKTZIBPZSA-N 464.953 5.548 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCC3)c2C)cc1Cl 224955828 AKTJIMXRMBNHSF-DQEYMECFSA-N 481.065 6.454 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)ccc1NC(=O)C(C)(C)C 225108067 UCFXTHGAQHKKLJ-BJKOFHAPSA-N 491.661 5.634 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225306296 BLCXZKQVAIGXKV-PMERELPUSA-N 498.667 5.635 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(F)cccc1Cl 225370163 GZRPMWWCONFVRJ-HHHXNRCGSA-N 495.038 5.886 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)CCc2ccc(Cl)cc2Cl)c1 225379368 LMJNJZCSXFHUBN-UHFFFAOYSA-N 450.749 7.019 0 40 JKAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225425438 ZUDJRDRDUZYEQO-QFIPXVFZSA-N 465.034 5.088 0 40 JKAB COc1ccc2c(c1)[C@@H](NC(=O)c1cccc(OCc3ccccc3Cl)c1)CC(C)(C)O2 225779779 XXLXKYYTFRKPBG-QHCPKHFHSA-N 451.950 5.960 0 40 JKAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 225781501 NWGWUFKGOKNCLH-UHFFFAOYSA-N 468.340 5.895 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3ccc(C(=O)O)o3)c2)cc1 226355609 CDRXNEJLAOLEKV-UHFFFAOYSA-N 456.951 5.723 0 40 JKAB Cc1cc(N)cc(Cl)c1NC(=O)COc1c(C)cc(Br)cc1Br 227145357 XALQESSOTIMSFM-UHFFFAOYSA-N 462.569 5.082 0 40 JKAB C[C@]1(Cc2ccccc2)Cc2cc(CCC(=O)N(CCC(=O)O)CCc3ccccc3)ccc2O1 257214667 CMYNYYOQGCFRMD-PMERELPUSA-N 471.597 5.102 0 40 JKAB O=C(c1cccc(NCc2cccnc2)c1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257238307 HKKHREIBIDMBOD-VWLOTQADSA-N 469.976 5.781 0 40 JKAB CC(C)Oc1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)c1 257243595 IHRJPGHFVXNAHB-YNJKOYDBSA-N 499.030 6.043 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3cccn4nccc34)CC2)cc1NCc1ccncc1 257292625 QMIDNZXFHTVXAK-JOCHJYFZSA-N 453.590 5.135 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cccnc3-c3cncs3)o2)c1 257317262 VJAXGNRNTILODL-OAQYLSRUSA-N 460.559 5.160 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)N=C4S[C@H](C)CN43)o2)c(Br)c1 260775296 QCKCIPWOIGMRCH-PUCZYUMASA-N 454.393 6.002 0 40 JKAB CCCCC/C=C\C/C=C/C=C/C=C\[C@@H](Sc1ccc(C(=O)O)cc1)[C@@H](O)CCCC(=O)O 299888588 PKJINWOACFYDQN-JFJGYPMOSA-N 472.647 6.657 0 40 JKAB CCNP(=N[P@](NCC)(N(CC)CC)=[N+](CC)CC)(N(CC)CC)N(CC)CC 334157770 IVTBVBGDRIXRNL-UHFFFAOYSA-O 452.633 5.176 0 40 JKAB CCOc1c(Br)cc(Br)cc1[C@H]1SCC(=O)N1c1ccc(Cl)cc1 408556349 IZBWMNMNSVJOLO-QGZVFWFLSA-N 491.632 6.042 0 40 JKAB CC(=O)N(Cc1cccc(OCc2ccccc2Cl)c1)c1ccc(N2CCOCC2)c(C(=O)O)c1 408563921 BMIPHZALDMSKBU-UHFFFAOYSA-N 494.975 5.007 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(CN2CCc3ccccc3C2)cc1 408574004 GZRZVGJVQLAFLQ-UHFFFAOYSA-N 467.613 5.513 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1 408582453 WOQYOGOYSYLMMU-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB Cc1cc(C)cc(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(Cl)c3)cc3cc(Cl)ccc32)c1 408582580 XDFBSSZITUDPFE-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 408665300 LFUVPKWTIHWGIJ-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 408681166 PQBWGRLNAAWCSH-OAQYLSRUSA-N 476.957 5.384 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc(Cl)cc2Cl)nc1-c1ccc(Cl)cc1 408693702 CCXWHMJRLXBOHO-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Br)cc3)n2)cc1 408696195 XOUIZULOWKKMTN-UHFFFAOYSA-N 481.325 5.487 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 408719930 HQUSENUNBNJUOF-PSQNISHLSA-N 491.587 5.801 0 40 JKAB CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 408758723 PUDSGUOUZKRVCQ-NQPYUKKHSA-N 461.517 5.035 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4)c(OC)c3)S2)cc1 408778100 AWHLRZNISDRQPV-IBYCJETLSA-N 481.017 6.090 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1cccc(C)c1 408809736 HULIOBBIYJNOEX-GRSHGNNSSA-N 462.365 5.401 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C3CCCCC[C@H]3[C@]2(O)C(F)(F)F)cc1 408957039 SDGDJHNJXYYJDB-BWKNWUBXSA-N 474.523 5.421 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 409086840 XDBYJRNUACYDQD-ALJLHCSFSA-N 485.583 7.030 0 40 JKAB O=C1[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 409089852 KNQZAAVAGANZPE-GCXHJFECSA-N 471.556 6.722 0 40 JKAB Cc1cc(C)c(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 409113130 DPGDQQGCRXNPFI-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2CNc2cccc(C)c2C)cc1 409116320 NKANIVRQNHDNHU-UHFFFAOYSA-N 460.393 5.754 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)cn(Cc3ccccc3)c12 409149262 ZWQLXUVMMJEUBC-OYKKKHCWSA-N 472.997 7.146 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OCC(C)C 409171039 YTJWTSMSHNKZIF-MTJSOVHGSA-N 488.993 5.449 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)ccc1OCc1ccccc1F 409210138 DYSIDXCGAFJPKG-QLPFJNHISA-N 487.549 5.181 0 40 JKAB COC(=O)c1cccc(-c2ccc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)o2)c1C 409215346 ZKCNIZDVRCUPBB-UDWIEESQSA-N 453.903 5.936 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)sc2c1CCCC2 409411593 JYXRQSWQPFCOQV-UHFFFAOYSA-N 498.626 5.083 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cccc(OCC(=O)Nc3ccc(F)cc3)c2)cc1 637799 VMZYCAWPWIFXRN-MUUNZHRXSA-N 497.526 5.623 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C2CCCCC2)cc1 658218 FVXPNOCINUBPPW-UHFFFAOYSA-N 478.614 5.749 0 40 JKAB CC1=C(C(=O)OC(C)C)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)c(C)c2)NC(=O)N1 730334 LWXAYGGFJITXCB-SANMLTNESA-N 488.588 5.214 0 40 JKAB COc1ccc(OC)c(-c2csc(N(C[C@H]3CCCO3)C(=O)c3ccc(C(C)(C)C)cc3)n2)c1 881076 AEPFHZNVEVKMTA-OAQYLSRUSA-N 480.630 5.951 0 40 JKAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(Cl)c4)c3N2)c1 883989 VTETVVIPAXNDTK-MSOLQXFVSA-N 485.293 6.111 0 40 JKAB Cc1cccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cccc(C)c3[nH]c2=O)c1 884939 VZWOMTZPXBLQOQ-UHFFFAOYSA-N 471.582 5.273 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)Nc1cccc2ccccc12 976624 ZGKLKUDNJZLOPV-UHFFFAOYSA-N 452.539 5.524 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N[C@@H](C)c3ccccc3)sc2c1 1059430 HVDCPSZTIDJXFL-KRWDZBQOSA-N 461.612 5.827 0 40 JKAB CCc1cc([C@H](c2ccc(Cl)cc2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 1298740 MCAJCHWSQJAFQF-QHCPKHFHSA-N 454.039 5.553 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327660 MEESYARNNMIIAH-UHFFFAOYSA-N 467.978 5.876 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1cccc(OC)c1 1329452 FKMJIAWNCKFRTA-UHFFFAOYSA-N 491.592 5.320 0 40 JKAB COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 1331696 FCRBSJLCMAOLSJ-MHZLTWQESA-N 488.584 5.529 0 40 JKAB COc1cccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(C)c(C)c2)c1 1333047 VBAPQIFHCARDSD-AREMUKBSSA-N 484.531 5.268 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2c(C)cccc2C)o1 1333647 IVQRPMMPQPRRPN-RUZDIDTESA-N 450.604 5.642 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1 1336099 VOSCZDDPEOXYMT-DEOSSOPVSA-N 452.576 5.116 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)c1ccccn1)c1ccc(Cl)cc1 1338996 PBIHCEXUZKBOMO-QFIPXVFZSA-N 453.995 5.634 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2cccc(F)c2)cc1OC 2217181 WQEMTCZPTUPJBI-DQEYMECFSA-N 490.922 5.301 0 40 JKAB CCOc1cccc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2Cc2cccnc2)c1 2241992 LBLKVMVBUCNZTN-RUZDIDTESA-N 474.948 5.283 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1nnc(-c2ccccc2SCc2ccc(F)cc2)s1 2304393 FWJKVGHDSYDMKF-UHFFFAOYSA-N 470.982 6.934 0 40 JKAB CCn1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(-c2ccc(Cl)cc2)c(=O)c2ccccc21 2324611 AUKVSGMSBCWCKT-UHFFFAOYSA-N 492.959 5.620 0 40 JKAB Cc1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cc1S(N)(=O)=O 2326082 PKHSBICJYCDANR-UHFFFAOYSA-N 458.465 5.015 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2cccc(Cl)c2)o1 2393563 KNRORKYXNZJFCK-FQEVSTJZSA-N 485.009 6.305 0 40 JKAB COc1ccc(OCCCCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)cc1 2408427 FMKMPAWTNUFUFS-UHFFFAOYSA-N 458.558 5.720 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3nc(-c4ccccc4)n[nH]3)cc2)cc1 2652195 ORPODXHOGAIXMF-UHFFFAOYSA-N 472.614 6.682 0 40 JKAB Cc1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c1Cl 2657993 GBPNEEQWDITWRG-UHFFFAOYSA-N 471.365 6.374 0 40 JKAB CCOc1ccc(C(=O)c2cnc3ccc(F)cc3c2S(=O)(=O)c2ccc(Cl)cc2)cc1 2693626 HQCFFVSMTRRSLK-UHFFFAOYSA-N 469.921 5.490 0 40 JKAB CCOc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)n2ncnc2N3)cc1OC 2707260 GCPDYUZNSONSFI-BJKOFHAPSA-N 458.543 5.307 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)sc2c1CC[C@H](C)C2 2748134 IJDIQBWJGRJCNV-INIZCTEOSA-N 474.582 6.500 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(C)cc(C)c4)c3N2)cc1OC 3012487 DOCLUFTZFBVOQJ-NQIIRXRSSA-N 474.483 5.430 0 40 JKAB O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1c(-c2ccc(F)cc2)cc2ccccn12 3306068 LKGVIOSRFWBQDK-UHFFFAOYSA-N 496.991 5.804 0 40 JKAB O=C(O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(I)cc1 3322815 ZGKPARPEWWUGJX-JOCHJYFZSA-N 481.289 5.554 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(C)c2ccc(OC(=O)COc3ccc4ccccc4c3)cc2)c1 3412215 FJTNAGVLIQNACA-UHFFFAOYSA-N 475.566 5.266 0 40 JKAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1c2ccccc2Sc2ccccc21 3493421 PGNJEFWOOBAFEP-UHFFFAOYSA-N 451.964 5.237 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OCC 3656031 VTYLWNQPHWKFLJ-SANMLTNESA-N 499.519 5.065 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 3659120 JCBTWQGMFUTFQP-MTJSOVHGSA-N 492.915 5.113 0 40 JKAB CC[C@@H](C)n1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21 4092111 FXNAIHBKOOIIGX-OFNOZLENSA-N 451.523 5.426 0 40 JKAB Nc1c(Cl)ncnc1NCCCCCCCCCCCCNc1ncnc(Cl)c1N 5809477 LXWCDSNTODNEPX-UHFFFAOYSA-N 455.438 5.163 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6017205 BEHYGSJDWJNPTA-UHFFFAOYSA-N 486.528 5.422 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)c2ccc(Cl)cc2)CCCC3)cc1 6075359 BYNFOAUUEAYRPX-UHFFFAOYSA-N 452.019 7.061 0 40 JKAB CCc1cccc2c(SCC(=O)Nc3ccc(Cl)cc3)nc(-c3ccc(F)cc3)nc12 6860514 QOEYOXMUGOGKBU-UHFFFAOYSA-N 451.954 6.383 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CCCCCCCC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 8398246 JPGKPBSRRNVWPM-UHFFFAOYSA-N 482.577 5.348 0 40 JKAB C=Cc1ccc(CSc2nc(-c3ccc(OC)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 8589168 HSKGIJBWMRXIRM-UHFFFAOYSA-N 483.593 5.980 0 40 JKAB CCOc1ccc(-c2csc(-c3c(N)c(C(=O)c4ccc5c(c4)OCO5)n4ccccc34)n2)cc1 8611707 UBDAOIDSPPVRGR-UHFFFAOYSA-N 483.549 5.670 0 40 JKAB Cc1ccc(-c2csc3nc(CSc4nnc(-c5ccc(Cl)cc5)n4C)[nH]c(=O)c23)cc1 8693905 KDLCGKKFQGJMRO-UHFFFAOYSA-N 480.018 5.701 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)CN1c1ccc(F)cc1 8756097 HMKNDPFOGTZNDI-IBGZPJMESA-N 477.967 6.209 0 40 JKAB CCOC(=O)C1CCN([C@H](c2cccc(Cl)c2)c2c(NC(C)=O)sc3c2CCCC3)CC1 8763675 JZEBBYRDTLESQJ-HSZRJFAPSA-N 475.054 5.603 0 40 JKAB Nc1c(C(=O)c2ccc(Br)cc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 8809619 MVOOLEIAFQZPOZ-UHFFFAOYSA-N 485.406 7.206 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)cc1 8835153 XQCQIMXOSPOCAT-UHFFFAOYSA-N 495.988 6.015 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](CC)Oc2ccc(F)cc2)cc1OCCC 8867885 NVTXWTSLCGYFGU-IBGZPJMESA-N 457.502 5.249 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)ccc1OCC(C)C 8869386 BNPKKSKDTBTTNM-HHHXNRCGSA-N 483.564 5.624 0 40 JKAB Cc1ccc(COc2ccc3c(C)c(CCC(=O)N4CC[C@@]5(O)CCCC[C@H]5C4)c(=O)oc3c2)cc1 8918460 KHUNKEIZKGTITM-JHOBJCJYSA-N 489.612 5.075 0 40 JKAB biogenic CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccc(C)c(C)c1)cn2Cc1ccccc1 9119181 KGPZEACIMXEDFE-UHFFFAOYSA-N 492.616 5.485 0 40 JKAB C[C@@H](c1nnc(SCc2nc(-c3ccccc3Cl)no2)n1-c1ccc(F)cc1)N1CCCCC1 9338552 SZPYCSVJGYKDME-INIZCTEOSA-N 499.015 5.949 0 40 JKAB Cc1ccc(C(=O)N(c2ccccc2)[C@H]2C[C@H](C)N(C(=O)/C=C/c3ccco3)c3ccccc32)cc1 9339678 OCIOUTXRTKZDND-JCKTVXEOSA-N 476.576 6.815 0 40 JKAB CCCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1 9356831 MRRNRCUZWYUSEC-AREMUKBSSA-N 488.588 5.298 0 40 JKAB Cc1c(Cl)cccc1NC(=O)C[C@H]1SC(Nc2ccc(OCc3ccccc3)cc2)=NC1=O 9469655 SDKJNWAYELHYQK-JOCHJYFZSA-N 479.989 5.666 0 40 JKAB CCc1ccc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3c(OC)cccc3OC)c2c1 9476717 TXWZWRDEVJBGOM-UHFFFAOYSA-N 469.493 6.038 0 40 JKAB CC(C)OCCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)n(C)c2ccccc12 9526136 QEMWCWYHRKXVOH-PMERELPUSA-N 495.623 5.322 0 40 JKAB CC(C)CCn1c(S[C@@H]2CCOC2=O)nnc1-c1cc(-c2ccccc2)nc2ccccc12 9546814 IGPSYEIKGFODAQ-HSZRJFAPSA-N 458.587 5.614 0 40 JKAB O=C(Nc1nc(-c2ccccc2Cl)cs1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9613324 ODXFQWJRJAWWAV-UHFFFAOYSA-N 496.441 5.544 0 40 JKAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccco1 9665551 KWWFPTGGHFMLMM-ZDUSSCGKSA-N 461.301 5.331 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)c1ccco1 9745095 RPJLFWSIOUNYKD-MRXNPFEDSA-N 452.967 5.074 0 40 JKAB O=C(Nc1ccc(Br)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 9761157 JQYXOKFVIYWCLF-UHFFFAOYSA-N 457.371 6.563 0 40 JKAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2CCc2ccccc2)cc1 9851584 SATIGRKYKOBORS-DEOSSOPVSA-N 491.975 5.147 0 40 JKAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccncc1 9867761 OBFUZTCMVDWFKR-SFHVURJKSA-N 459.575 5.058 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(OCc3ccc(F)cc3)c2)n2ncnc2N1 9892423 SWESWMDVBCGDBF-SANMLTNESA-N 483.547 5.541 0 40 JKAB CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccc(OCc3ccccc3Cl)cc2)n2ncnc2N1 9905488 AYOCIRVFIBRZCX-RUZDIDTESA-N 485.975 5.116 0 40 JKAB Cc1ccc2[nH]c(-c3cccs3)c(CCC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c2c1 10025288 RRPVLZHTIVPYCZ-UHFFFAOYSA-N 471.626 6.015 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)nc2c1 10119728 AVNOGMYYIGOTEI-UHFFFAOYSA-N 497.392 7.739 0 40 JKAB CCCCc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 10128764 AHFMVSCNNZDUNM-DEOSSOPVSA-N 471.022 5.211 0 40 JKAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CSc2ccccc2-3)cc1 10220689 IDHCLXXSKVCBCN-UHFFFAOYSA-N 497.623 5.082 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1cc(-c2ccccc2)nc2ccccc12 11666987 DPNQEMROKZUQLL-UHFFFAOYSA-N 457.558 7.431 0 40 JKAB CC(C)(C)c1cc([C@H](c2cccs2)c2c(O)c3ccccc3oc2=O)cc(C(C)(C)C)c1O 12042787 NICPQASWEBEHTE-JOCHJYFZSA-N 462.611 7.041 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2Cc2ccc(Br)cc2)CN1Cc1ccccc1 12062173 COHYZSPEMHWDJY-FQEVSTJZSA-N 460.375 5.363 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(CCC1=CCCCC1)C(=O)Cc1cccs1 12477108 ZCMFMGBDSWAQFE-AREMUKBSSA-N 465.663 5.595 0 40 JKAB C[C@H]1CN(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2C2CCCCC2)C[C@@H](C)O1 12549152 SLFSEMMLLRSDIT-BGYRXZFFSA-N 478.662 5.255 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 12624518 NSPVBDLLUGIYRE-NRFANRHFSA-N 496.680 6.597 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)C(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1 12644431 FQMOITSLQMHSLK-UHFFFAOYSA-N 493.376 5.889 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)c1 12846064 HIWXOVMOUQEHMQ-KRWDZBQOSA-N 485.462 5.042 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C 13032215 BZPWSNRWBSHAEX-AREMUKBSSA-N 487.604 5.029 0 40 JKAB C[C@H](NC(=O)[C@@H](C)N(C)CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(Cl)cc1Cl 13038925 VDDYLRUNGGRQOB-NWDGAFQWSA-N 477.219 5.436 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)sc(C)c1-c1ccccc1 13062464 SISZXADEEDZVOK-UHFFFAOYSA-N 487.006 5.556 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)cc3)nn(CN3CCC[C@H]3c3cccs3)c2=S)cc1 13073159 VTWVDTGGNPDWRG-NRFANRHFSA-N 467.063 6.888 0 40 JKAB Cc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCc2ccc4cccnc4c2-3)cc1 13110677 XZGBHFABTFSDLU-UHFFFAOYSA-N 467.390 6.139 0 40 JKAB Cc1cccc(-n2c(SCc3cc(=O)oc4cc(O)ccc34)nnc2-c2c[nH]c3ccccc23)c1 13112161 QZWACWUVISKAHW-UHFFFAOYSA-N 480.549 5.828 0 40 JKAB COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2cccnc2)c1 13283399 YZIZECKGKHLGNO-UHFFFAOYSA-N 490.629 5.339 0 40 JKAB CCOCCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(C(C)C)cc1 13498267 KNXYGOXGSYMKLZ-AREMUKBSSA-N 470.679 5.469 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4nc(C(C)(C)C)cs4)n12)CCCC3 13499928 YRCWULFHICXXAV-UHFFFAOYSA-N 486.692 5.265 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)c(C)c1 13499989 DMPXEKONKHFKBM-UHFFFAOYSA-N 453.637 5.735 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500103 WFCGHANAMXXHHL-RUZDIDTESA-N 488.611 5.296 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccoc2C)c2ccc(C)cc2)c1OC 13503518 POJWFXOUSABJDY-SANMLTNESA-N 490.600 5.751 0 40 JKAB Cc1sc(/N=c2\cc(-c3ccc4c(c3)OCCO4)oc3ccccc23)nc1-c1cccs1 13624121 OWVFDVJDSODLRO-NLRVBDNBSA-N 458.564 6.597 0 40 JKAB O=C(COc1ccc(Br)cc1Cl)Nc1ccccc1C(=O)NCCc1ccccc1 13684330 QVDMVFSLPCZMQH-UHFFFAOYSA-N 487.781 5.093 0 40 JKAB Cc1ccc(C(=O)Nc2s/c(=N\c3ccccc3)n(C[C@@H]3CCCO3)c2-c2cccs2)cc1 13774870 QGRUFDWEPJHGNL-UMQBKLLPSA-N 475.639 6.250 0 40 JKAB C[C@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C 13870569 DUBRTWNXWNZTSL-NSHDSACASA-N 471.797 5.646 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc(Br)ccc4OC)cc3)nc2c1 13942275 IZZHWNBBODJRAF-HNNXBMFYSA-N 479.374 7.032 0 40 JKAB C[C@H]1CN(C(=O)Cn2cc(SCc3cccc(C(F)(F)F)c3)c3ccccc32)C[C@@H](C)O1 13954975 UDHKOPWANZGUIR-CALCHBBNSA-N 462.537 5.588 0 40 JKAB O=C([C@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1)N1CCCC1 14074838 STOPWQSIXVDILU-JOCHJYFZSA-N 479.989 5.147 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(Cl)cc4)ccc3O)nc2c1 14270296 QIAXJRVTCFOPHV-UHFFFAOYSA-N 451.935 5.543 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2Cl)CC1 14273462 YEWAVNUTZDVLMB-UHFFFAOYSA-N 454.785 5.348 0 40 JKAB CCCC(=O)Nc1cccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)c1 14278881 NQRXKFMXUJDLOE-CMDGGOBGSA-N 496.199 5.611 0 40 JKAB O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc2cccc(Cl)c12 15218764 HKDPWEUTRGDCGU-UHFFFAOYSA-N 453.791 6.332 0 40 JKAB CCOc1ccc(-n2c(C)c(C)c3c2ncn2nc(-c4ccccc4Br)nc32)cc1 15842270 CAZDNQKOYWANOX-UHFFFAOYSA-N 462.351 5.513 0 40 JKAB COc1ccc(CCn2c(-c3ccc(OC)c(Br)c3)cs/c2=N\c2ccccc2)cc1 16741699 TYHUZQUNNQTJHT-RFBIWTDZSA-N 495.442 6.471 0 40 JKAB O=C(Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S)Nc1cccc(C(F)(F)F)c1 16769623 CTKUHTZBMQHHSA-UHFFFAOYSA-N 454.477 5.728 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccccc2)cc1 16789364 WCFUFMCHRWPEJV-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F 17086287 SNSGRQHWQBLBPI-AREMUKBSSA-N 499.546 5.241 0 40 JKAB c1ccc(COC[C@H]2O[C@@H](c3ccccc3)C[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1 17223932 PWGCIYZSXZNVPZ-IGUZCVLDSA-N 494.631 6.904 0 40 JKAB CCc1ccc2c(c1)c(-c1ccc(Cl)cc1)c(C(=O)N1CCC(Cc3ccccc3)CC1)n2C 19894350 RFRLUXRMCGPSSH-UHFFFAOYSA-N 471.044 7.156 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCc4cc(=O)n5cc(C)sc5n4)sc3c2)c1 20984348 HRPYLEALYCFZMH-UHFFFAOYSA-N 478.624 5.527 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 22276598 DYFOAJOEBKHJFJ-UHFFFAOYSA-N 492.519 5.247 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 22517464 WMOVOHCNOLZPPM-UHFFFAOYSA-N 460.555 5.518 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 22521759 OIIKURTXVOOXSX-RUZDIDTESA-N 460.555 5.437 0 40 JKAB CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1 22795012 FDVSOQRNTAPCHB-UHFFFAOYSA-N 482.632 5.204 0 40 JKAB in-vitro COc1ccccc1-c1nc(-c2cccc(NC(=O)Nc3ccccc3C(F)(F)F)c2)no1 28221954 CTJUAZIDMQJQFH-UHFFFAOYSA-N 454.408 6.075 0 40 JKAB CCOc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(C)=O)cc1 32616840 CRBHUJLUIRYAPB-RUZDIDTESA-N 485.971 5.945 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)N(Cc1ccco1)C1=CCCCC1 32736451 PAGJAZNNMYWVCM-UHFFFAOYSA-N 474.380 5.671 0 40 JKAB CC(=O)c1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(OC(F)F)cc1 32957764 BSVPBNVXBNQGOD-UHFFFAOYSA-N 493.098 5.033 0 40 JKAB Cc1ccc(-c2csc(SCc3noc(CCC(=O)Nc4ccc5c(c4)OCO5)n3)n2)cc1 33270888 KAOVYMGPBKPZJT-UHFFFAOYSA-N 480.571 5.094 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc4ccccc34)ccc2Cl)cc1 33705011 HCXLEQSFGCBLMN-UHFFFAOYSA-N 450.947 5.855 0 40 JKAB CN(C)S(=O)(=O)c1ccc(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)cc1 33744594 NYPKNCWQUVPJLS-RNSJYVNYSA-N 499.636 5.374 0 40 JKAB Cc1ccc(Cl)cc1NCc1ccc(OCC(=O)Nc2ccccc2C)c(Br)c1 34827985 NIPUNSZBIPKEQA-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(CN2CCCCC2)cc1 37021515 FBFTYUHTVLAMEI-UHFFFAOYSA-N 484.021 5.379 0 40 JKAB CCCN(CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)Cc1nnc(-c2ccco2)o1 40161550 LBYGFRJKYJNZFB-UHFFFAOYSA-N 482.993 5.985 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)NC(C)C)n2-c2ccc(OC(F)(F)F)cc2)cc1 44087970 IDPPHQZNSWQSNB-UHFFFAOYSA-N 465.497 5.063 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 44945960 AUFLYWFFLBXOCA-OAQYLSRUSA-N 479.385 5.590 0 40 JKAB Fc1ccccc1C1=NN2[C@@H](C1)c1ccccc1OC21CCN([C@@H]2CCCc3ccccc32)CC1 51329983 FUFWQEOWCIULRS-IZLXSDGUSA-N 467.588 6.239 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)c(C)c1 57488840 PNUSUVBNBRNVQL-UHFFFAOYSA-N 467.591 5.551 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)Nc1cccc(Cl)c1Cl 58960088 ZPZZYKSWXNRLRW-UHFFFAOYSA-N 492.737 6.853 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc(Cl)c3Cl)n2)cc1 58960172 JCUFKCKCEOBUAF-UHFFFAOYSA-N 472.319 6.508 0 40 JKAB O=C(/C=C/c1cc(Br)ccc1OCc1ccccc1Cl)Nc1ccc(O)cc1 62715876 IAIBNRMBINBDJW-LFYBBSHMSA-N 458.739 6.039 0 40 JKAB CCCCc1ccc([C@@H](NC(=O)C2CCN(C(=O)N3CCCC3)CC2)c2cccs2)cc1 69929019 DPGGIZMXXPZEMX-XMMPIXPASA-N 453.652 5.224 0 40 JKAB O=c1c2c(ncn1Cc1ccccc1Cl)c1cc(F)ccc1n2CCOc1ccc(F)cc1 72328613 VOALQGGTXPONFM-UHFFFAOYSA-N 465.887 5.410 0 40 JKAB COc1ccccc1Cn1c(SCc2ccccc2)nc2c(-c3ccccc3)c[nH]c2c1=O 73686236 HVINKPWYMSILJT-UHFFFAOYSA-N 453.567 5.741 0 40 JKAB COC(=O)C[C@H](c1ccc(O)cc1)c1oc(CSc2ccc(C(C)C)cc2)cc(=O)c1O 96113713 VRHDIWYJPPVHCD-OAQYLSRUSA-N 454.544 5.162 0 40 JKAB biogenic O=S(=O)(Nc1ccc(F)cc1Br)c1cc(Br)cc(C(F)(F)F)c1 98072965 MLYMMHLNJAWIIH-UHFFFAOYSA-N 477.071 5.170 0 40 JKAB C[C@@]1(C(=O)c2ccc(F)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)Oc1ccc(Br)cc1 100196163 FOCHYBGYINZYKW-YNJKOYDBSA-N 495.300 5.086 0 40 JKAB CCc1cccc2c(C(=O)CSc3nnc(-c4cccs4)n3[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c[nH]c12 102315599 GJHBCHGDJNOPEN-QRKMNUTDSA-N 490.698 7.023 0 40 JKAB O=C(c1cccs1)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1cccs1 102662020 BZEHHUXYBVOOMB-XHCCPWGMSA-N 482.630 7.674 0 40 JKAB Cc1noc2c1[C@@H](c1cccc(Br)c1)C1=C(O)C[C@H](c3ccc(O)cc3)CC1=N2 102728771 LBCFZLFSHUMDLI-QVKFZJNVSA-N 451.320 6.059 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 222702174 LBRRVDHWSVFUHJ-QFIPXVFZSA-N 493.475 6.002 0 40 JKAB C[C@@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222801112 LSYZLZZOHMHKAW-IBGZPJMESA-N 489.443 5.796 0 40 JKAB CC(C)CSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)s1 222953251 XTRBFEYWWZYUAP-UHFFFAOYSA-N 459.468 5.444 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br 222981866 XHKAOTSHBYHYMG-LJQANCHMSA-N 489.454 5.285 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1)c1ccc2c(c1)CCCC2 223042338 DOJXNLWXNYTDMX-MHZLTWQESA-N 492.641 5.037 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 223272463 KHOXOEQODMQSRV-QFIPXVFZSA-N 461.071 5.853 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccco1 223363199 SRPGBPGAXOOAOK-FCHUYYIVSA-N 470.381 6.414 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 223402215 SVDCBYSVJRHINA-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223432658 WZJFSADBYDARJZ-HHHXNRCGSA-N 497.466 6.468 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 223438589 JEZHCFABJLUGHV-AREMUKBSSA-N 497.010 5.414 0 40 JKAB CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223456815 BTSRTGIFPZSMLI-SANMLTNESA-N 482.983 5.400 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1cccnc1 223476196 ASKQCGXVPLCBFK-XZOQPEGZSA-N 481.408 6.216 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223525324 PLQROFCFGIIGLY-QFIPXVFZSA-N 479.448 5.711 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 223583905 QFECLJPUYCCXMG-OAQYLSRUSA-N 479.448 5.711 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 223651494 UEVGMAWDNYPKQZ-XMMPIXPASA-N 475.098 6.244 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 223881035 NLXJCPVLFAYOBJ-ZDUSSCGKSA-N 491.843 5.573 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1C 223908893 DITYEZSJHLGJRX-RRPNLBNLSA-N 467.642 5.732 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 224214471 WWZFGRKGZPBXGC-ZEQRLZLVSA-N 478.042 6.965 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 224216188 JWWWJBOKVBSKBW-DNQXCXABSA-N 455.539 5.525 0 40 JKAB COc1cccc(OCc2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2OC)c1 224254449 QTQMUDDHGUZEAV-UHFFFAOYSA-N 465.855 6.207 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224324564 NFTMEVILYINHEF-QFIPXVFZSA-N 481.851 6.056 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 224391230 UYDDHSYAWPUXLD-AREMUKBSSA-N 492.660 5.614 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3)o2)N1c1ccc(Cl)cc1 224476329 XFJDIPJGBSOONE-GOTSBHOMSA-N 466.393 6.826 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccnc2)N1c1ccc(Br)cc1 224485027 VRQDRQAZDHDAHE-FGZHOGPDSA-N 476.403 5.207 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)c1 224619928 ITTHWWWZMNWDEM-DHIUTWEWSA-N 491.956 5.576 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1C 224633579 NRGIHEAYGKBLOZ-CLJLJLNGSA-N 454.599 6.006 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccc2ccccc2c1 224642404 JBJCNMIUCWURCZ-UHFFFAOYSA-N 499.916 7.742 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1 224704360 WIDZCTGPTUYITN-SFHVURJKSA-N 489.479 5.158 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 224776930 XLIRRNNFSNTKLF-QHCPKHFHSA-N 495.516 6.364 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3ccc(C(F)(F)F)cc3)S(C)(=O)=O)cc2)c1 224867691 HDYNUSZFQPGTBH-UHFFFAOYSA-N 492.519 5.070 0 40 JKAB CCCCc1ccc(N(Cc2ccc(C(=O)NC[C@@H](CC)CCCC)cc2)S(C)(=O)=O)cc1 224884573 VWYQYXAAGFEDPK-QFIPXVFZSA-N 472.695 5.942 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 224911511 DOUWAPNBSVSRGF-HSZRJFAPSA-N 477.070 5.161 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 224922801 KDLNNHUBKSGYHI-LJQANCHMSA-N 487.021 5.038 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cccc(C(F)(F)F)c3)o2)c(OC)c1 224933627 IZDOVQGPARRTKT-UHFFFAOYSA-N 468.431 6.297 0 40 JKAB O=C(NC1CCCCCCC1)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224956755 ZFOWZQOMPLCJET-UHFFFAOYSA-N 453.380 6.614 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1 225038748 BOMVVQXIDBCQLL-PMACEKPBSA-N 489.454 5.085 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)CCc1ccc(Cl)c(Cl)c1 225336730 KTUGCWKTPHKSSM-UHFFFAOYSA-N 450.749 7.019 0 40 JKAB CC[C@H](NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl)c1ccc(OC)c(C)c1 225452966 LISJQOJLGRRPSH-QHCPKHFHSA-N 487.021 5.647 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(Cc2ccc(Cl)cc2F)CC1 225578760 NXOZECSPDIXTTI-UHFFFAOYSA-N 489.871 6.048 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225656099 NNPXFERMFQBIHP-NBGIEHNGSA-N 454.630 5.778 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 225693098 SCCWLXTWGBHRHZ-IIBYNOLFSA-N 493.431 5.377 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CCOCC2)ccc1OCC(C)C 225777540 ZBIKSRHNKTXLPC-UHFFFAOYSA-N 459.970 5.238 0 40 JKAB COc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCc4ccccc4C3)n2)cc1 225931831 UITLPQPLUHMZJW-UHFFFAOYSA-N 497.624 5.327 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 245238575 USJAKYHNGIVAAA-VZAMPYOESA-N 458.887 5.739 0 40 JKAB Cn1cnc2cc(C(=O)N3CCC[C@@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)ccc21 257205040 AXJLWLQNNKKXPQ-LJQANCHMSA-N 464.491 5.674 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCC[C@H](c4ncc(Cc5cccc(F)c5)o4)C3)on2)cc1 257274231 NKCJBXDDBUZETJ-IBGZPJMESA-N 461.493 5.088 0 40 JKAB O=C(NC[C@H]1CCC[C@@H](CNC(=O)N[C@H]2CCCc3ccccc32)C1)N[C@H]1CCCc2ccccc21 257345385 UXJXXVYKGRSNLT-DEQMQSMYSA-N 488.676 5.546 0 40 JKAB CC[C@@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260810960 LMEJKZOYDGNVFP-SFTDATJTSA-N 497.032 5.223 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccc(C)cc2)cc1 260934941 NQFXSRMKLRLENK-JOCHJYFZSA-N 496.698 5.715 0 40 JKAB O=C(O)CCCCCOc1ccc(-c2coc3cc(OCCCCCC(=O)O)ccc3c2=O)cc1 263583651 RHGHYQYXSXVFII-UHFFFAOYSA-N 482.529 5.508 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@H]3CCCC[C@H]3C)nnc2-c2ccccc2O)c(C)c1 408545458 QULSOSIGSNFOAY-XLIONFOSSA-N 450.608 5.044 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1cccc2ccccc12 408560254 YDFODWHISDRIPJ-MUUNZHRXSA-N 490.024 7.250 0 40 JKAB Cc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 408579327 FRNWUXGWXPNROQ-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 408590330 GAGYHDQSASUGKJ-OAQYLSRUSA-N 477.413 5.139 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)C2CCCCC2)cc1 408620756 LQKKCLPIDWIFJJ-UHFFFAOYSA-N 458.624 5.171 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc4ccccc34)c(Cl)c2)cc1 408635911 JMUJSTGOTZCEJT-UHFFFAOYSA-N 496.972 5.320 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)Nc3cccc(Cl)c3C)c2C)cc1 408667079 JANHMPZEUXOMCQ-UHFFFAOYSA-N 458.945 6.276 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1cc(Cl)ccc1Cl 408667805 SZFMQVBHLOTNCA-UHFFFAOYSA-N 497.684 5.566 0 40 JKAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]21 408682522 JKRLBOXTMOJZPP-VOWSPCBNSA-N 477.775 5.401 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(Cl)cc2)cc1Cl 408698311 PASZNRZLMJYOKN-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccccc3F)nc2-c2ccc(Br)cc2)c1 408700201 ZLMGTNKLYVKLKY-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Cl)c1OCc1ccccc1 408783695 OQAWNJXWZGGYQG-MZANGIHLSA-N 495.044 6.480 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1F 408817855 MFVAFKJDPWMVNZ-BKUYFWCQSA-N 469.921 6.308 0 40 JKAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1cc(Br)ccc1OC(=O)c1ccco1 408840899 CZMHQQFXMZTFEB-LFIBNONCSA-N 472.678 5.259 0 40 JKAB O=C(NCCSCc1ccccc1Cl)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 408858096 JMGQRDLFOHAWMA-UHFFFAOYSA-N 494.104 5.321 0 40 JKAB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)c2c1 408881769 MAWKZGDIRBGGKZ-UCQKPKSFSA-N 494.544 5.451 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409058313 MIZIEJQMFZUCDO-DEOSSOPVSA-N 493.677 5.588 0 40 JKAB CC1(C)OC(=O)C([C@@H](c2ccccc2OCc2ccc(F)cc2)c2c[nH]c3ccccc23)C(=O)O1 409113224 DZAKIJLXRZCHRT-DEOSSOPVSA-N 473.500 5.470 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(CC)cc3)n(-c3ccc(F)cc3)c(=O)c2c1C 409121483 XHTZCSGUNYGZIX-UHFFFAOYSA-N 495.645 6.140 0 40 JKAB CN(c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)S(=O)(=O)c1ccccc1 409128684 TWAGWQNCAAHRRZ-UHFFFAOYSA-N 468.884 5.436 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 409179661 SHZKDKDKTSLYJH-GNKBHMEESA-N 499.950 5.577 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409241386 SGNIMAMTEDNEDR-YDZHTSKRSA-N 476.960 5.637 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409254541 HYOXMOCJHGTDNZ-UHFFFAOYSA-N 499.405 5.794 0 40 JKAB CCn1c(SCc2ccc(F)cc2)nnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C 409359757 XXUHQKKLBNWPHZ-LJQANCHMSA-N 481.424 6.163 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1Cl)c1ccc(C)cc1 409391076 ZUDJMCYWVRKHLU-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3ccc4ccccc43)Cc3ccccc31)N2CC1CC1 643577733 XWOYDBPMVICHHV-IZLXSDGUSA-N 498.671 5.060 0 40 JKAB COc1ccc(-c2nc(COc3nc(-c4ccc(Cl)cc4)nc(C)c3CCO)c(C)o2)c(OC)c1 1889139287 MVNBAUWZEXBLLX-UHFFFAOYSA-N 495.963 5.200 0 40 JKAB CCOC(=O)C1=C(C)n2c(nc3ccccc32)N[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 643434 AHSZRVRRHUGNHJ-JOCHJYFZSA-N 478.346 6.020 0 40 JKAB COc1ccccc1OCc1nnc(SCC(=O)Nc2c(C)cccc2C)n1-c1ccccc1 650948 WBVKWRVOFXPHPE-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 797565 HOIQXKYNJDCRHP-UHFFFAOYSA-N 450.395 5.256 0 40 JKAB CC(C)(COC(=O)Nc1cccc2ccccc12)N1C(=O)CS[C@H]1c1ccc(Cl)cc1 823355 XQMOBBVAXVYRKH-QFIPXVFZSA-N 454.979 6.095 0 40 JKAB O=C(NCc1ccccc1)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 867005 OAQVYUSQNIXZQB-CVEARBPZSA-N 452.839 5.266 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c(OC)cccc23)cc1 877584 OUFILCKHBUSWJN-UHFFFAOYSA-N 473.554 5.213 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccccc2OC)cc1 882779 AGSSTHGPMUTZOJ-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4OC)c3N2)c1 884256 PTBRPDAIWIZTPN-QFBILLFUSA-N 480.874 5.466 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)c(C)c2)n1-c1ccccc1 906692 NEURWGKQBLPLKV-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)c(OC)c1 929450 WNFHTSLMAVLJQM-UHFFFAOYSA-N 477.567 5.675 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cccs2)cc1 1333479 UQRDRKXIHXFCQO-QHCPKHFHSA-N 468.644 5.651 0 40 JKAB O=S(=O)(c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)N1CCN(c2ccccc2)CC1 1397504 UXPHPTHLOCVTKP-UHFFFAOYSA-N 497.926 5.057 0 40 JKAB CC(C)OP(=O)(OC(C)C)[C@H]1[C@H](P(=O)(OC(C)C)OC(C)C)C(F)(F)C1(F)F 1713100 DCVQYHOSTJVUGT-KBPBESRZSA-N 456.350 6.094 0 40 JKAB Cc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)oc3c2)cc1 1772097 ZTUZRHLXYHWXAD-UHFFFAOYSA-N 496.481 7.429 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccc(OC(F)F)cc1 1896294 XYZSBKYVASEVTR-UHFFFAOYSA-N 493.531 7.113 0 40 JKAB COc1ccc(/C=C2/N=C(c3cccc(Br)c3)OC2=O)cc1OCc1ccccc1C 2082166 BAEIKWPBIHJLNK-CIAFOILYSA-N 478.342 5.690 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 2170251 ZTBBDAROSHJVDO-FOKLQQMPSA-N 479.941 5.884 0 40 JKAB CCCCCOc1cccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCCC2)c1 2198937 UZHDMDFUSIQDHR-UHFFFAOYSA-N 452.602 6.785 0 40 JKAB COC(=O)c1c(NC(=S)NC(=O)Cc2cccs2)sc2c1CCCCCCCCCC2 2316271 LXRBHPQWCWJNGE-UHFFFAOYSA-N 478.705 5.871 0 40 JKAB CCCCc1nc2sc3c(SCC(=O)Nc4ccc(OC)cc4)ncnc3c2c2c1CCC2 2326635 LUCKMNGQMOTNGP-UHFFFAOYSA-N 478.643 5.810 0 40 JKAB O=C1C[C@@H](c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1c1ccc(Br)cc1 2333959 BAQGTJHIRBYWSF-NRFANRHFSA-N 459.343 5.499 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccc(OC)cc2)C[C@H](c2ccccc2)N3)cc1 2423876 MTJJBLXXBUVGHT-BWDSRVSCSA-N 481.556 5.094 0 40 JKAB COc1ccc(-c2cn3c(C(=O)Nc4ccccc4OC)c(-c4ccccc4)c4c3n2CCCC4)cc1 2431394 XHZIPRHNNZNAOL-UHFFFAOYSA-N 491.591 6.681 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cccc(Cl)c1 2446286 QLOCNAJSMPRCKW-UHFFFAOYSA-N 464.978 6.142 0 40 JKAB Cc1ccc(Nc2nnc(SCc3nc4cc(C(F)(F)F)ccc4c(=O)[nH]3)s2)c(C)c1 2642978 MRYUQHJHDOBXSF-UHFFFAOYSA-N 463.510 5.446 0 40 JKAB Fc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5F)CC4)ncnc32)cc1 2714031 XHPGZRMRNUHETP-UHFFFAOYSA-N 467.523 5.692 0 40 JKAB O=S(=O)(c1ccc(F)cc1)c1nc(-c2cccs2)oc1SCc1ccccc1Cl 2721761 ICMZNVXXUAKYBS-UHFFFAOYSA-N 465.980 6.321 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)s4)nc4ccccc34)c2C(N)=O)C1 2740078 OCNMFZRDPATZGD-OAHLLOKOSA-N 475.639 6.199 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)c2C(=O)OC)C1 2740748 NQUCCCKTPIHCMA-GAJHUEQPSA-N 465.640 6.522 0 40 JKAB CCOC(=O)c1sc(NC(=O)[C@@H](CC)Sc2nnc3c4ccccc4n(C(C)C)c3n2)nc1C 2751105 WNUVROJCRWAXES-MRXNPFEDSA-N 498.634 5.011 0 40 JKAB COC(=O)c1sc2ncn3nc(-c4ccc(COc5cc(C)ccc5Cl)o4)nc3c2c1C 2804935 IZTGDLINHMAUSA-UHFFFAOYSA-N 468.922 5.235 0 40 JKAB Cn1nc(-c2ccccc2)c(COC(=O)c2ccc(Cl)cc2)c1Sc1ccc(Cl)cc1 3135114 AOUJSNVHXULNQG-UHFFFAOYSA-N 469.393 6.902 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2ccccc2)cc1C 3248121 NZFQVGSZHIHTDR-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CCOC(=O)c1c(C)n(CCc2ccccc2)c2ccc(OCC(=O)Nc3ccc(C(C)C)cc3)cc12 3276103 VTYVUHSPSDFWON-UHFFFAOYSA-N 498.623 6.510 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCC(C)C)c(OC)c2)c(OC)c1 3299920 DHAOHLGCIXPTHO-SANMLTNESA-N 462.546 5.518 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1)C(=O)Nc1ccc(Cl)cn1 3455324 QXGGZOWUSLXOES-INIZCTEOSA-N 496.036 6.052 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc1 3468720 AGNHXKOAPOILFU-UHFFFAOYSA-N 450.395 5.039 0 40 JKAB CSc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 3655749 LJMQEDQIDGQWGA-OAQYLSRUSA-N 462.596 5.955 0 40 JKAB O=S(=O)(N[C@H]1CCCC[C@H]1Sc1nc2ccccc2n1-c1ccccc1)c1ccc(Cl)cc1 6135140 CWWJXURXCHTOOA-LADGPHEKSA-N 498.073 6.061 0 40 JKAB CCCCCCN(CCCCCC)C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 8396426 DNFRVWFVHAUKLW-UHFFFAOYSA-N 451.054 8.158 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)cc12 8439328 AIUAJJWXKPMLHH-UHFFFAOYSA-N 477.582 6.311 0 40 JKAB C[C@@H](CNc1nc(Nc2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1)N(C)C 8648968 FCIRGSSWYMPRJB-QMMMGPOBSA-N 458.608 5.111 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@@](O)(C(F)(F)F)C2)cc1OC 8753872 VGYYQTRXBYAESH-FQEVSTJZSA-N 483.899 5.346 0 40 JKAB CCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1Cl 8830992 YRLNKBRKRFYHAL-UHFFFAOYSA-N 465.962 5.351 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(C(C)C)cc2)cc1OCCC 8867908 WOJSPDJYFXNCJI-GOSISDBHSA-N 467.566 5.844 0 40 JKAB COC(=O)c1c(C(C)(C)C)oc2cc(C)c(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12 8870388 NTCKKOPTDISUCY-UHFFFAOYSA-N 492.553 5.345 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCCC[C@@H]2C)cc1 8898501 GMWDBFYTHVOKSS-HNNXBMFYSA-N 476.440 5.272 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 8898742 MKNLGRXTQDFPIC-VQHVLOKHSA-N 490.346 7.417 0 40 JKAB CC(C)c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 9007686 HNSHWRRZNIZJQU-UKILVPOCSA-N 481.821 7.468 0 40 JKAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3cc(C)ccc3C)ccc2c1=O 9049500 OPAAXPYEXIYLDF-UHFFFAOYSA-N 459.498 5.537 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cc1 9063426 ZHDMBDDBKAJKAR-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc4ccccc4nc3Cl)[C@H]2C(=O)N1c1cccc(Cl)c1 9209994 LQZRBGXDTNKSHL-DNVJHFABSA-N 490.346 5.593 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)c(OC)c1 9345920 YRVWQWKRUAXJQE-LOSJGSFVSA-N 472.932 5.161 0 40 JKAB C[C@@H](c1nnc(SCC(=O)NCCC2=CCCCC2)n1-c1ccc(F)cc1)N1CCCCC1 9468792 WMDBOADRLCECAY-IBGZPJMESA-N 471.646 5.052 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3ccc(F)cc3)c(-c3ccc(C)cc3)[nH]2)cc1OC 9512843 KXNPFFDTSDITQI-UHFFFAOYSA-N 477.561 5.939 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 9570903 AKFZRFIDQXGNAS-UHFFFAOYSA-N 479.005 5.641 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)n2C)c1 9631127 BALXNGCJTJHDQB-OAQYLSRUSA-N 492.004 5.507 0 40 JKAB COc1cccc2c1OC1=C(C2)C(=S)N[C@@H](c2ccc(SC)cc2)N1c1ccc(F)cc1 9673670 WSPKNVWCBPLPGT-HSZRJFAPSA-N 464.587 5.839 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc(Cc3cccs3)n2C2CC2)c2ccccc2)c1 9833346 IAJQQMXPKHOULJ-XMMPIXPASA-N 488.638 5.940 0 40 JKAB COc1cc(C(=O)OCc2cc(Cl)cc3c2O[C@H](c2ccccc2)OC3)cc(OC)c1OC 9883274 AYHBDLKGNVOUIL-RUZDIDTESA-N 470.905 5.331 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 9951601 XAKQOBGQEWVPID-CYFREDJKSA-N 469.614 5.063 0 40 JKAB Cc1ccccc1Cn1c(=O)n(-c2ccc(F)c(Cl)c2)c(=O)c2sc3ccccc3c21 9959719 GUHZULJGIXPBOV-UHFFFAOYSA-N 450.922 5.516 0 40 JKAB O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccco2)oc1NCc1ccccc1 10272072 OZEPKACXMSEDSY-UHFFFAOYSA-N 459.321 5.142 0 40 JKAB COCCn1c(SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)nnc1-c1cccc(C)c1 10332042 KPESBILPXKCOFJ-QHCPKHFHSA-N 496.633 5.098 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1NS(=O)(=O)c1ccccc1 10371470 FBZAJYUDQDFIHD-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB COc1ccc2c(N3CCN(C(=O)CCc4ccc(-c5ccc(C)cc5)o4)CC3)nsc2c1 11690012 UHELDQXUMYAPEO-UHFFFAOYSA-N 461.587 5.155 0 40 JKAB CCOP(=O)(OCC)c1nc(/C=C/c2ccccc2)oc1NCCc1ccc(OC)cc1 12062870 IRGXJNAAYWIXQA-DTQAZKPQSA-N 456.479 5.400 0 40 JKAB CCOc1ccccc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 12112478 UNUWWEJRNHLQPM-UHFFFAOYSA-N 493.610 5.039 0 40 JKAB CCCCCC1CCC(c2nn3cc(-c4ccc(C5CCC(CCC)CC5)cc4)nc3s2)CC1 12363951 YJCTVICCNYEAGY-UHFFFAOYSA-N 477.762 9.386 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)ccc3Cl)nc2c1 12413492 FRAQCRUARATDTO-UHFFFAOYSA-N 475.759 7.278 0 40 JKAB Cc1cc(N2CCCC2=O)c(NC(=O)CCc2ccccc2)cc1NC(=O)CCc1ccccc1 12445213 LNAONAMDBOLCEO-UHFFFAOYSA-N 469.585 5.264 0 40 JKAB C[C@@H](NC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1)c1ccc(Cl)cc1 12517227 CHAFRGRSWAPLNN-CYBMUJFWSA-N 453.926 5.332 0 40 JKAB O=C([C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1)N1CCCC1 12567227 FQIUBTOGNNINFT-JOCHJYFZSA-N 479.005 5.696 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(F)cc1)NCCc1ccccc1 12589697 DBYRDUDCIRHTDR-UHFFFAOYSA-N 465.981 5.783 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cc(C)ccc4C)=NN23)c(C(=O)O)c1OC 12661119 RXRYPKODTJHOKM-RLWLMLJZSA-N 458.514 5.261 0 40 JKAB biogenic COc1ccc(C(=O)N2CCC[C@H](C(=O)N[C@H]3CCSc4c(F)cccc43)C2)c2ccccc12 12764634 WRSXBZKWRNVPNV-SBUREZEXSA-N 478.589 5.193 0 40 JKAB Cc1ccc(CN(C)C(=O)CSc2nc3sc(C)c(-c4ccc(F)cc4)c3c(=O)[nH]2)cc1 12774656 ZANJFHFFJNSKSN-UHFFFAOYSA-N 467.591 5.158 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1Cc1ccccc1 12800463 JFMPTGLPGDVRCS-WOJBJXKFSA-N 471.630 6.021 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2OC)N2CCCC2)cc1 12803016 SBXMVBRRKRJOQT-HHHXNRCGSA-N 496.611 5.123 0 40 JKAB O=C(CN1C(=O)CSc2ccccc21)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 12896220 QHRZVYHKXFXZLD-UHFFFAOYSA-N 497.454 5.215 0 40 JKAB CCc1ccc(CC)c(-c2csc(NC(=O)CCc3cc(OC)c(OC)c(OC)c3)n2)c1 13074157 KUOVYSZARFWZQD-UHFFFAOYSA-N 454.592 5.532 0 40 JKAB Cc1sc2ncnc(SCC(=O)Nc3sc4c(c3C(=O)c3ccccc3)CCCC4)c2c1C 13134344 CGFHIUDTRUSKOM-UHFFFAOYSA-N 493.679 6.210 0 40 JKAB COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)c1 13497826 IDPDLEFUBUFOJQ-MHZLTWQESA-N 492.641 5.137 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c1 13498292 FCWZDAFVVDADGN-MHZLTWQESA-N 476.642 5.437 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13500891 JHQUTYYNFHTTEN-DQEYMECFSA-N 492.668 5.159 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 13511413 ILZANGSWKGGKFD-QHAWAJNXSA-N 473.743 5.698 0 40 JKAB CCc1ccc2nc(Cl)c(CN(CCc3ccc(Cl)cc3)C(=O)c3ccccc3OC)cc2c1 13562023 FBFSIUCSFWLBRJ-UHFFFAOYSA-N 493.434 6.998 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc1OC 13770429 JNDNTHLSCNZKQY-IBVKSMDESA-N 478.932 5.718 0 40 JKAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)cc1 13847507 LRCJCMHUKPHIIJ-UHFFFAOYSA-N 493.865 5.408 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H](C)Sc2nnc(NC(=O)/C=C/c3ccccc3)s2)c(C)c1 13940817 FREXGPPHESFTLH-DVQDXYAYSA-N 452.605 5.235 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cccc(Br)c1 14272334 ZHLFSDCGTIKUHG-UHFFFAOYSA-N 465.347 6.642 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccccc2Br)cc2ccccc2c1Br 14274822 WVINDZHXJDZBRR-UHFFFAOYSA-N 494.208 5.500 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 14291066 FKOLJNSNNBGRNV-UHFFFAOYSA-N 495.879 5.543 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2)cc1 14397663 ZESXAJUWJVZWSR-UHFFFAOYSA-N 458.967 5.247 0 40 JKAB Brc1ccc(C2=Nn3c(nnc3-c3cccc(OCc4ccccc4)c3)SC2)cc1 15085467 HLEPIYUFSIVRKD-UHFFFAOYSA-N 477.387 5.645 0 40 JKAB CC(=O)N(c1nc(/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)cs1)c1ccc(F)cc1F 15187966 QCEGUSOPOHFIFP-ONEGZZNKSA-N 492.334 6.837 0 40 JKAB COc1ccc(OC)c(N2CC(=O)N(c3ccc(Cl)cc3)[C@@H](/C(C)=C/c3ccccc3)C2=O)c1 15412300 LIPVXMXPEORITH-BUVIUBTMSA-N 476.960 5.209 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)CCc1c[nH]c2ccccc12 15913186 SYCRMHCEZSSDDB-UHFFFAOYSA-N 483.977 5.202 0 40 JKAB Clc1ccccc1COc1ccc(Br)cc1CNCCc1c[nH]c2ccccc12 16449985 GIDHTBNDNNQAOK-UHFFFAOYSA-N 469.810 6.495 0 40 JKAB O=C(Nc1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1)c1cc2ccccc2o1 16525737 XZAGYWVTZBJRNW-UHFFFAOYSA-N 453.479 6.293 0 40 JKAB O=C(Sc1nc2ccccc2nc1SC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 16545176 LWGOCOJPXUNMNK-UHFFFAOYSA-N 471.390 6.802 0 40 JKAB COc1ccc(OC)c(Nc2nc(NCc3ccccc3Cl)nc3c2cnn3-c2ccccc2)c1 16944501 DYVRYOYFZUCCDB-UHFFFAOYSA-N 486.963 5.842 0 40 JKAB Cc1ccccc1-n1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2cc(Cl)ccc2c1=O 19357320 AHMLHWIBVOWXDK-UHFFFAOYSA-N 495.391 5.301 0 40 JKAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 20039422 AVZIKRIBAQZKGG-QFIPXVFZSA-N 493.412 5.899 0 40 JKAB O=S(=O)(Nc1ccccc1)c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1 20523386 OOMYTOUXERMNGJ-UHFFFAOYSA-N 452.388 5.603 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1 21595753 OFTRHAXTNBMLEB-NTCAYCPXSA-N 499.983 5.860 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccc(Cl)cc2)cc1 22276125 JIAPFGYPPNTSLC-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2)cc1 22521960 IXPWUNWCTXHMKO-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 22532318 OHYSVJBSMQVFIY-UHFFFAOYSA-N 495.453 5.939 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 22595976 UNSYEBYJFSVDBZ-UHFFFAOYSA-N 499.320 5.723 0 40 JKAB CCOc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3c(-c4ccccc4Cl)noc3C)nc12 22889712 RMDQRCYXRBMZQM-INIZCTEOSA-N 498.004 6.138 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccc(OCc2ccccc2)cc1 26124423 JUZUCPLYXFPZTM-UHFFFAOYSA-N 468.944 6.214 0 40 JKAB O=C(NC1CCC(C(F)(F)F)CC1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 26298112 OYLIARDOYIFIHC-UHFFFAOYSA-N 472.861 5.097 0 40 JKAB CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(OC(F)F)cc1 26981954 VAZMUEDAQYUCQI-LJQANCHMSA-N 450.551 5.076 0 40 JKAB COC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 27561754 HMGUIDLYVSLPJS-DEOSSOPVSA-N 465.336 5.860 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc(F)cc1 32114832 AYFWTRXQZBBTRZ-UHFFFAOYSA-N 461.852 5.692 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(C)c(C)c3)nc2c1 32116349 PVDMNFPXQGDXTL-IZZDOVSWSA-N 477.358 6.535 0 40 JKAB COc1ccc(-c2noc(-c3ccc(NC(=O)c4ccccc4Br)cc3)n2)cc1 32623928 GGSJCXHBIGLMGM-UHFFFAOYSA-N 450.292 5.427 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(C)cc3)cc(OCC(=O)Nc3ccccc3OC)c2c1 32985858 GQARIJZFOATDBP-UHFFFAOYSA-N 470.525 5.413 0 40 JKAB Cc1cc(C)cc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)c1 33018372 ZIWFFLJJPXACQU-UHFFFAOYSA-N 480.590 6.427 0 40 JKAB Cc1ccc2c(=O)c(-c3nc(-c4cccc(F)c4)no3)cn(CC(=O)Nc3ccc(C(C)C)cc3)c2n1 33284123 IANLUUIZBXJLQH-UHFFFAOYSA-N 497.530 5.323 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1Br)CN(Cc1ccccc1)C2 33685276 OILSTANIHYOBMF-ZHZULCJRSA-N 485.381 6.252 0 40 JKAB CCOC(=O)C1CCN(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)CC1 33740399 DXRSYJAHPQMYFI-SVHIAISLSA-N 485.628 5.085 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2CC)cc1 36213813 ORNJTLFKWCGAGH-UHFFFAOYSA-N 472.614 5.550 0 40 JKAB O=C(Nc1ccc(CNC(=O)[C@H]2CC=CC[C@H]2c2nc3ccccc3s2)cc1)c1ccco1 40062091 KLZCMOOENQFSMB-VQTJNVASSA-N 457.555 5.508 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 49652275 YCIABDAGSYNIRY-FJUJMQFGSA-N 486.527 5.261 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1)Nc1nccs1 59417653 XQEOUMBSZGCMNV-UHFFFAOYSA-N 495.438 6.043 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)cc1)[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 62657000 SUPJQBXVMGPIEN-QFIPXVFZSA-N 476.791 5.897 0 40 JKAB CCOc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)Nc5ccc(C)cc5)cc4c3C)n2)cc1 64948597 IGAFKIAPFANYIU-UHFFFAOYSA-N 489.553 5.966 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccsc3c2=O)ccc1F 67217758 AJIXWOJEEKTYON-UHFFFAOYSA-N 493.507 5.644 0 40 JKAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3ccc(C(C)(C)C)cc3)c(=O)c12 67260331 NYEBXNVILXDABQ-UHFFFAOYSA-N 491.016 6.483 0 40 JKAB COC(=O)c1ccccc1CCC(=O)c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1 71605763 INXATVZSQVIIHJ-ZROIWOOFSA-N 455.941 6.661 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@@H]1c1ccc(F)cc1 101468002 RSNIEKVOYQDHIZ-UVDDSOTQSA-N 496.626 8.083 0 40 JKAB CCc1ccc2[nH]c(C)c(CC(=O)Nc3cc(OC)c(NC(=O)c4ccccc4)cc3OC)c2c1 105738489 CVECMLHXHFXDOW-UHFFFAOYSA-N 471.557 5.489 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 106725047 VJDKOLMIDMDHAS-MOSHPQCFSA-N 476.392 5.873 0 40 JKAB CO[C@@H]1C=C2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCCC(C)C)[C@H]12 118929394 LPUOAEQZYUTGJX-YOKXJWJOSA-N 458.727 7.584 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(Cc4cccc(C)c4)C3=O)cc2)cc1 214521262 QPMXLFSZJMRUJK-HZHRSRAPSA-N 459.523 5.459 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222744938 FLRUVKXDKZPHCV-LJAQVGFWSA-N 488.647 5.733 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222941217 COJDNHWYMVIRGX-INIZCTEOSA-N 451.394 5.013 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 222982387 IQXIQNKMCQDMAS-KRWDZBQOSA-N 493.475 6.002 0 40 JKAB CC[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223114555 XGGGVTXRQDYETG-IVZQSRNASA-N 483.461 5.294 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccc2c(c1)CCC2 223173655 XESWUJSBLHCDBS-GOSISDBHSA-N 483.033 5.286 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 223297759 IUZOTHOLGALMES-RBJSKKJNSA-N 488.697 5.865 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 223408669 DIIRECQLUXJDLL-SFHVURJKSA-N 495.447 5.495 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223411618 BUSDELFFLHHFIG-SFHVURJKSA-N 493.475 6.003 0 40 JKAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 223523797 WFYPZNHGBKQEHB-HXUWFJFHSA-N 455.598 6.500 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 223639651 KYISTWREUHSBMD-FIPFOOKPSA-N 491.075 6.054 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223776268 ZTEQPIUYLUHNJP-RPWUZVMVSA-N 471.538 5.226 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 223830277 HPELYODGCHXZAA-HNNXBMFYSA-N 483.823 5.502 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 223833325 NBFZEGZAAYXNNV-INIZCTEOSA-N 497.463 5.842 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1Cl 223835463 BNMCVMZJBPRVPU-CQSZACIVSA-N 473.853 5.433 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1 223839673 OXNLLTBWDLCIMZ-LJQANCHMSA-N 481.058 5.267 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 223897168 UTUMRBSKNWYXJB-NRFANRHFSA-N 485.839 5.749 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223965413 WXUQCQNIXYKRNP-QGZVFWFLSA-N 495.845 5.042 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c(C)c1 223968372 RRZUVPQATRRPBT-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224038190 PRKOELPRDDVUQN-LJQANCHMSA-N 457.058 5.902 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 224044773 ZWSJYQXSDCKGGG-MRXNPFEDSA-N 463.405 5.021 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224229570 XPUQVPGZGHDPER-SANMLTNESA-N 464.650 5.538 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 224348713 ZSWPIJANOZVWNP-SFHVURJKSA-N 479.448 5.685 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 224396784 ZSTYDGRPRIRPGJ-QHCPKHFHSA-N 460.977 5.033 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1cccnc1 224456112 JMNKXAAYNCBFPQ-RPBOFIJWSA-N 474.033 5.774 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cccc(OC)c3)o2)cc1 224552856 AVKYLDLXRMAQMU-RPBOFIJWSA-N 485.565 5.314 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224619625 FCEIZCUQYAXAEK-ZEQRLZLVSA-N 471.538 5.231 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224642031 BUXJUDZOUHSGCR-HHHXNRCGSA-N 472.629 5.101 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 224699923 FGIQVRKNBUIREP-HSZRJFAPSA-N 495.516 6.445 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1)c1cccc(F)c1 224802324 TZPSOHGJPPXODA-UHFFFAOYSA-N 489.572 5.030 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224847681 HIBRSVSBTNQENJ-MRXNPFEDSA-N 465.396 5.541 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1Br 224870941 RHHGZRTXRFGPAD-QGZVFWFLSA-N 493.417 5.034 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(F)c(C)c1 224893300 HVTUOFVZXDWZGR-JWQCQUIFSA-N 458.562 5.506 0 40 JKAB COc1cccc(CN(C(=O)CCSCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 224948374 JZHASKBRBYDADQ-OAQYLSRUSA-N 468.663 5.185 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1ccncc1 225036521 BRLGVKVXPIZSSF-VSGBNLITSA-N 496.684 5.418 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(Cl)cc1 225099775 CEEZQYGGGGTYCH-XMMPIXPASA-N 473.082 5.997 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 225170053 FCOBXXDBZQIDAP-MRXNPFEDSA-N 485.452 5.699 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225200023 NEAFABHPICAMGJ-LJQANCHMSA-N 487.438 5.003 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1OC 225201576 SITMVOGIXVAJJS-KAYWLYCHSA-N 497.624 5.407 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 225282006 USLIOYVEPOOUBJ-HXUWFJFHSA-N 487.880 6.073 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 225314287 JZQDNMPTZMEBFG-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225316060 KDDQNQLOWPVSNI-MUUNZHRXSA-N 492.704 6.182 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 225338080 RXQOPEKJZOAMBB-MUUNZHRXSA-N 491.075 6.137 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 225355116 ZBCUODQUFCSUNU-CLJLJLNGSA-N 499.592 6.004 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C1CCCCC1)Nc1ccccc1 225532621 KJHFDGIVYJHNEJ-UIOOFZCWSA-N 473.646 5.390 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225576886 IVCVLWSALDLRFV-OFVILXPXSA-N 452.639 5.393 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225635094 LOZIOADTPHLXJZ-PGRDOPGGSA-N 475.029 5.012 0 40 JKAB COc1ccc(C(=O)n2c(N)c(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc32)cc1OC 226819912 WEKZAEZTLCIFLM-UHFFFAOYSA-N 483.446 5.200 0 40 JKAB COC(=O)C1=C(O)[C@@H](C)[C@@H]2CCC3=C(CC[C@]4(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@]34C)[C@@]2(C)C1 253617191 NQSZYDLBIXCGJZ-DTKZPPDBSA-N 470.738 8.403 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1cccc(Cl)c1 408556785 KKUBDZLCLWAWEQ-DEOSSOPVSA-N 474.409 6.750 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc(C(=O)OC)c1 408562782 CCBHCLUYDBJVPT-UHFFFAOYSA-N 469.946 5.458 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1S(=O)(=O)Nc1cccc(C)c1C 408614398 BSZIQAQUUQRXSD-UHFFFAOYSA-N 496.938 6.337 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c(C)c1 408695981 XSGIAOJFGLWMQV-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408696897 FWVUSQUWZKBOQS-UHFFFAOYSA-N 477.326 6.786 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 408698980 QORYOXISEINZTH-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cccc(C)c3C)n2)cc1Cl 408699695 VSJLMZFVWHWJBI-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1 408732574 RYQQMCKCDAOVAU-UHFFFAOYSA-N 483.398 8.370 0 40 JKAB COc1ccc(CSc2nc3ccc(NC(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)cc3s2)cc1 408750545 OQKDAFKCEXEWJU-VUEDXXQZSA-N 466.584 5.059 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S1 408813428 NDUVLOJZAKISJK-UHFFFAOYSA-N 464.781 6.978 0 40 JKAB CCCCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1OC 408816402 YNOVBMOJDBLURX-HZKBRFKWSA-N 479.666 6.928 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccc(C)cc1 409061179 XTQIYLCZDNSCRF-IWIPYMOSSA-N 479.985 6.867 0 40 JKAB Cc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2ccc(Cl)cc2)cc1C 409088782 LYNHJMRNDRIOLI-UHFFFAOYSA-N 456.014 7.650 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1cccc2ccccc12 409118123 SNJFLVRWYGWFGH-UHFFFAOYSA-N 476.414 7.419 0 40 JKAB COC(=O)Cn1cc(/C=C2\SC(=O)N(c3ccc(C)cc3)C2=O)c2cc(Br)ccc21 409128607 FSAPLUHYECAGGZ-OCKHKDLRSA-N 485.359 5.126 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1ccccc1 409148677 ZPQRESFTCJVBEU-LGUFXXKBSA-N 473.594 6.333 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1cccc(Br)c1 409161899 ZZQLJKKFRQWWRE-HYARGMPZSA-N 480.383 6.265 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)cc2)c1 409168506 LSJITFAIUKZBCG-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)c1cccc(C(=O)OC(c2ccccc2)c2ccccc2)n1 409180357 WPXUEWUHIPZPSH-UHFFFAOYSA-N 499.566 6.974 0 40 JKAB O=C(CCC(=O)c1ccc(Br)cc1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 409194402 BISDDZKSSVJLKM-UHFFFAOYSA-N 491.410 6.841 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1F 409223717 ICSLJFUPSYKFBV-YSMPRRRNSA-N 484.552 6.056 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)C1=O 409252369 XLTLMRPGIAKGAB-GZTJUZNOSA-N 494.183 5.093 0 40 JKAB COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C1=O 409353812 RVCKDUZAQXAOQI-CAOOACKPSA-N 495.782 5.095 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1ccccc1Cl 409375408 KJWCPGXEILSZSG-QFIPXVFZSA-N 483.977 5.125 0 40 JKAB Cc1nnc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)CCCNc4ccccc4C3)cc2)o1 643553889 GGULNZMNOOSCPO-UHFFFAOYSA-N 481.600 5.005 0 40 JKAB Cc1nonc1COc1ccccc1C(=O)N1CCC[C@H](c2cccc(-c3ccccc3F)n2)C1 2037845332 AHIRTXWUMJZFNI-IBGZPJMESA-N 472.520 5.178 0 40 JKAB CC(C)COc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OCc4ccccc4)cc3)C2)cc1 635340 NFHJAWMMPUTJND-QFIPXVFZSA-N 458.558 5.292 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1 687336 KHKGSOGHQGRXMW-UHFFFAOYSA-N 493.402 5.150 0 40 JKAB CC(C)=C[C@H]1[C@@H](C(=O)N(Cc2ccco2)C2(C(=O)Nc3ccc(C)cc3)CCCCC2)C1(C)C 721602 UVMUSYZPINLBQU-DQEYMECFSA-N 462.634 6.497 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1cc(Cl)cc(Cl)c1 883817 UUPFINPTKMHWCU-UHFFFAOYSA-N 458.292 6.200 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccccc1Oc1ccccc1 929834 JQDPUZCNZBYZMZ-UHFFFAOYSA-N 453.527 5.339 0 40 JKAB Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)N4CCCCC4)ccc3c2=O)c1 956126 XFGNHVBNGXYESV-UHFFFAOYSA-N 475.463 5.612 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccc2F)n2nc(SCc3ccccc3)nc2N1 958559 SKZWJACABNPJJS-QFIPXVFZSA-N 472.549 5.032 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(CCc1ccccc1)C(=O)c1cccs1 1333444 CIMAFFMLDDJLDV-RUZDIDTESA-N 464.606 5.762 0 40 JKAB COc1ccc2nc(Cl)c(CN(Cc3cccc(C)c3)C(=O)c3ccccc3OC)cc2c1 1339506 WWHJAQJIRQZLTM-UHFFFAOYSA-N 460.961 6.056 0 40 JKAB Cc1sc(NC(=O)c2ccccc2-c2ccccc2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C 1365798 XVEYAWGHMCYSJZ-UHFFFAOYSA-N 481.621 6.583 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)c1 1377260 WIYRNJPCOARHIK-ZDUSSCGKSA-N 451.617 5.627 0 40 JKAB CC(C)Cn1c(N2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)nc2ccccc21 1379872 JZCOMKJKWCMWAK-UHFFFAOYSA-N 453.011 5.523 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O 1768348 JBJFPFOUEIHZHS-NRFANRHFSA-N 490.581 5.241 0 40 JKAB CC(C)c1cccc(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 1823470 VSRWDYUCUXBTDC-UHFFFAOYSA-N 475.032 7.480 0 40 JKAB Cc1cc(C)n(C[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)n1 2083359 UODYTFFTXOBDFL-MHZLTWQESA-N 471.604 7.003 0 40 JKAB O=C(NC[C@H](O)c1ccccc1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1 2114669 LILKYPQELFNMGE-QHCPKHFHSA-N 486.369 5.609 0 40 JKAB biogenic Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](C(=O)O)c4ccccc4)c(C)c3cc2c1-c1ccccc1 2120622 SDLLQDBVRVEZIP-NDEPHWFRSA-N 495.531 5.698 0 40 JKAB biogenic CCOc1ccccc1-c1nc(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c1[nH]c1ccccc12 2122716 VUAMHUCXQJJTGB-UHFFFAOYSA-N 495.579 5.772 0 40 JKAB biogenic CC(C)Cc1nc2sc3c(SCCN4C(=O)c5ccccc5C4=O)ncnc3c2c2c1CCC2 2210743 BVQUPWPUVKNFPZ-UHFFFAOYSA-N 488.638 5.315 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)s1 2211318 SZTQURNKADVTBI-INIZCTEOSA-N 488.750 5.119 0 40 JKAB c1ccc(Cn2c(-c3ccccc3)c(-c3ccccc3)c3c2ncn2nc(-c4ccncc4)nc32)cc1 2212763 UJQHFLFXTMDFOJ-UHFFFAOYSA-N 478.559 6.523 0 40 JKAB C[C@@H]1C[C@@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)c2ccccc2N1C(=O)c1ccc(F)cc1 2254908 IGRQUOCCXFOJLT-PIIWDFAUSA-N 482.530 6.792 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(C)(C)C)cc1)N1C(=N2)C(O)=Nc2ccccc21 2284556 LRWXVNBZVAQCNJ-RUZDIDTESA-N 461.569 6.719 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2-c2cnccn2)cc1 2341197 GIRHRSJMLDOPDB-UHFFFAOYSA-N 478.581 5.431 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2)N2N=CNC2=N3)c1OC 2404942 YMRMDQDMVZFPHR-NOZRDPDXSA-N 472.932 5.161 0 40 JKAB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1-c1ccc(C(F)(F)F)cc1 2422995 XSPUNTCBDSRONG-UHFFFAOYSA-N 479.506 5.795 0 40 JKAB Cc1nn2cc(-c3ccc(I)cc3)cc2c2c(C)n(Cc3ccccc3)c(C)c12 2427098 UTJDOZHLQHXRFX-UHFFFAOYSA-N 491.376 6.534 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2Cc2ccco2)c1 2449514 DCYKDLPBBHQJJU-UHFFFAOYSA-N 472.492 5.644 0 40 JKAB Cc1sc(NC(=O)c2ccc3ccccc3c2)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1 2586538 UNTHGTAVCGHNRY-UHFFFAOYSA-N 495.648 6.993 0 40 JKAB CCOc1cc(-c2nn(CN3CCc4ccccc4C3)c(=S)o2)cc(OCC)c1OCC 2645398 QDNXAMFCMRPCPC-UHFFFAOYSA-N 455.580 5.084 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3OCc3ccc(Cl)cc3)sc2c1 2656654 UQYSGSOQQQMMSR-UHFFFAOYSA-N 472.975 5.185 0 40 JKAB COc1ccccc1N1CCN(P2(=O)C=C(c3ccccc3)SC(c3ccccc3)=C2)CC1 3174684 YFGHMCDOQBAZEH-UHFFFAOYSA-N 474.566 6.839 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)c2cccs2)cc1OC 3269602 BYZDBFOPPXEZSX-ACCUITESSA-N 474.538 5.057 0 40 JKAB Cc1cccc(-n2c(SCC(=O)N[C@@H](C)c3ccccc3)nnc2-c2c[nH]c3ccccc23)c1 3280498 CQCMNSNTTNBONA-IBGZPJMESA-N 467.598 5.694 0 40 JKAB O=C(c1ccc(OC(F)F)cc1)[C@H]1Sc2nnc(C3CC3)n2N[C@H]1c1ccc(Cl)cc1 3312722 APQVEUPMYOBETO-WMZOPIPTSA-N 462.909 5.052 0 40 JKAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCc4csc(-c5ccccc5)n4)nnc23)c1 3324870 YKBVJAUNPRLEFB-UHFFFAOYSA-N 497.605 5.458 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)/C=C/c3c(C)nn(Cc4ccccc4)c3Cl)n2)c(C)c1 3333461 BUHMJCUKVSOKOX-ZHACJKMWSA-N 477.033 6.594 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 3347401 VQBFPNCKCXGFNC-HNNXBMFYSA-N 456.325 5.717 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccccc1 3411858 ZTZMYLXFHXJRSM-UHFFFAOYSA-N 456.354 5.423 0 40 JKAB CCN(CC(=O)NC(C)(C)C)C(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2s1 3445609 HJKFQONLYWRMGW-UHFFFAOYSA-N 481.449 5.138 0 40 JKAB CCCCNC(=O)CSc1nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2s1 3664530 KRYZNYWIKBXIEP-UHFFFAOYSA-N 455.649 5.855 0 40 JKAB CCOc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)CCC(=O)O)cc2c1 4112639 MJDPNQCBCPLHFV-QFIPXVFZSA-N 465.937 5.138 0 40 JKAB COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C=C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 4293048 RHWCHIRIOBZLHF-UBQHKXRISA-N 488.665 5.484 0 40 JKAB CCCCCCOP(=O)(OCCCCCC)C(NC(=O)OCC)(C(F)(F)F)C(F)(F)F 6004712 QISVNAHJMGYCHL-UHFFFAOYSA-N 487.418 6.940 0 40 JKAB CN(C)c1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 6135906 QIDDVIIQYDDLQP-JWQCQUIFSA-N 490.394 5.864 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)c1C 6146781 RGRBYPDFWDJDIY-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccccc2C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 8383435 OLPWHLRGZPWWOM-UHFFFAOYSA-N 477.560 5.877 0 40 JKAB O=C1OC(c2ccccc2F)=N/C1=C\c1cccc(OCc2ccc(Br)cc2)c1 8432101 ZLBLIRWNOCHRHC-BKUYFWCQSA-N 452.279 5.512 0 40 JKAB COc1ccc(-c2c3c(nc4sc(C(=O)Nc5ccccc5C(F)(F)F)c(N)c24)CCCC3)cc1 8451223 SRRVMWRZEJXXKF-UHFFFAOYSA-N 497.542 6.704 0 40 JKAB CC(C)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(Cl)cc3)c(Cl)c1)C2=O 8722050 NSHFMFRQOUNOBJ-UHFFFAOYSA-N 484.335 6.399 0 40 JKAB CCc1ccccc1Nc1sc(C(=O)c2ccc(C)cc2)c(N)c1S(=O)(=O)c1ccc(C)cc1 8756904 KYZMSPBKWJFLMP-UHFFFAOYSA-N 490.650 6.317 0 40 JKAB COc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1 8758338 YZFDIHIVOSEUEJ-LJQANCHMSA-N 459.521 5.174 0 40 JKAB CC(C)c1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1 8759930 WVAMTPZWVUVVKE-XYGWBWBKSA-N 462.578 5.433 0 40 JKAB Cn1cc(/C=C2\N=C(c3ccccc3F)N(CCc3c[nH]c4ccccc34)C2=O)c2ccccc21 8771519 FLLIXKKYBVCDEP-QQXSKIMKSA-N 462.528 5.671 0 40 JKAB Cc1ccnc(NC(=O)COc2cc3c(c4oc(=O)c(Cc5ccccc5)c(C)c24)CCC(C)(C)O3)c1 8792559 KIDWYDKICKVXFR-UHFFFAOYSA-N 498.579 5.517 0 40 JKAB biogenic O=C(CSc1nc2ccccc2s1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 8830472 PLBGSWLFKPTZDC-SFHVURJKSA-N 453.589 5.967 0 40 JKAB aggregator CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2cc(C)ccc2C(C)C)CC1=O 8871326 JPGCJDRQZAUYCP-QHCPKHFHSA-N 497.639 6.466 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3OC)cc2Cl)CC1 8901724 ITAAITYRBJTDNL-UHFFFAOYSA-N 484.811 5.356 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)sc2c1 8903246 CPBFIXMPHQMOPK-UHFFFAOYSA-N 499.386 6.528 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1cc(C)c(Cl)c(C)c1 8919433 WKILRRHPYCQVIZ-UHFFFAOYSA-N 452.963 6.260 0 40 JKAB Cc1ccc(NC(=O)N(O)[C@@H]2N(c3ccc(C)cc3)C(=O)N(CCc3ccccc3)C2(C)C)cc1 8926389 YOHAPPPVDNVTBW-VWLOTQADSA-N 472.589 5.816 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)[C@@H](C)CCC4)cc1 9067303 BBCQLRDTLCFTPO-KRWDZBQOSA-N 460.624 6.170 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)c1 9159479 RHEAEFIFVWSBLZ-SQJMNOBHSA-N 450.922 5.608 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(Br)cc2)n1 9193178 ADMFQMCGOKUHLN-HXUWFJFHSA-N 465.278 5.148 0 40 JKAB C[C@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)c1nnc(-c2cccs2)o1 9205780 DWEOCMWIGIRGQJ-ZDUSSCGKSA-N 459.000 5.486 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5)nc4c32)cc1OC 9210340 HDARVMXTRVMSPI-VWLOTQADSA-N 486.531 6.248 0 40 JKAB C[C@@H](OC(=O)c1ccccc1C(=O)c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9284559 LVFKCLBVCQZAQL-CQSZACIVSA-N 475.850 5.774 0 40 JKAB CCOc1ccc2cc([C@H]3CC(c4ccccc4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1 9369658 AFWBWRSPDRDZQD-RUZDIDTESA-N 492.000 5.827 0 40 JKAB O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2cccc(Cl)c2Cl)o1 9424090 PRLHEKWOHKAERS-UHFFFAOYSA-N 450.281 6.709 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)o2)cc1OC 9439208 HJTKXIMQEZYCBI-UHFFFAOYSA-N 463.515 5.277 0 40 JKAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)cc1 9445213 XFEGKOQXXXUPLC-INIZCTEOSA-N 465.600 5.265 0 40 JKAB CCOc1ccc(-c2nnc(SC(F)F)n2CCC(=O)N[C@@H](C)c2ccc(F)cc2)cc1 9515889 SOSBFZAQIJUMPU-AWEZNQCLSA-N 464.513 5.065 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)N[C@@H](C)c1ccccc1 9562046 MUEUOBGKPDQNQX-RDPSFJRHSA-N 486.641 5.138 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccc(F)cc2)cc1Cl 9599134 SGTJBGBCIPNHJZ-UHFFFAOYSA-N 459.974 5.721 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)Nc1ccc(Cl)cc1F 9664218 VLZQXOCVGZWHIS-UHFFFAOYSA-N 454.335 6.128 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccccc2F)cc1 9679265 HQUGCOZWUNWSOT-VWLOTQADSA-N 455.489 5.451 0 40 JKAB Cc1ccc(-c2nnc(-c3ccc(C(=O)NCc4ccccc4CN4CCCC4)cc3)o2)cc1 9714101 HTXQRNVSYLUGAN-UHFFFAOYSA-N 452.558 5.238 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccc(Cl)cc2)cc1 9763420 JXYNSKSOWMPUJQ-ROUUACIJSA-N 485.053 5.868 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@@H](C)C(=O)Nc3ccccc3)n2)cc1 9908089 XIMBVKDZTPOOST-IBGZPJMESA-N 453.550 5.415 0 40 JKAB Cc1cc2oc(=O)cc(CSCC(=O)N(C)Cc3ccccc3Br)c2cc1C 9909787 LWEQNEDGKMCZIQ-UHFFFAOYSA-N 460.393 5.064 0 40 JKAB O=c1c2sc3ccccc3c2n(Cc2c(F)cccc2Cl)c(=O)n1-c1ccc(F)c(Cl)c1 9939876 KCSAOKLOHFYHRS-UHFFFAOYSA-N 489.330 6.000 0 40 JKAB CCOc1ccc(NC(=O)CNc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)cc1 9949112 WLMILUGDDNUMCT-UHFFFAOYSA-N 491.502 5.086 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)C(=O)NC[C@@H]1CCCO1 9952283 ZODWPUMWGMVDMZ-XXBNENTESA-N 478.662 5.303 0 40 JKAB N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)CCCN4CCC3 9969171 ROTYNLXOYDOPCD-UHFFFAOYSA-N 485.971 6.309 0 40 JKAB CCOc1ccc2nc(N(Cc3cccnc3)C(=O)CSc3ccc(OC)cc3)sc2c1 10020468 IXFAIIWIVDISRJ-UHFFFAOYSA-N 465.600 5.424 0 40 JKAB CC(C)(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1 10059520 PJUBCMAKBQMBIG-HKBQPEDESA-N 463.577 6.145 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=Nc3c(-c4ccc(Cl)cc4)c(C)nn32)cc1 10075159 WCMCFBKMWCPUSH-NDEPHWFRSA-N 477.995 7.788 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)cs1 11036724 ZMWZUBAZQLBFKA-XMSQKQJNSA-N 482.993 5.227 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)c1ccc3ccccc3c1)CC2 11726258 VGLLRLGQXFBKOF-MUUNZHRXSA-N 481.592 6.292 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2CCOc2cc(C)cc(C)c2)CC1=O 12062084 DWVORTXOUNNKOT-HXUWFJFHSA-N 490.003 5.915 0 40 JKAB Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)Nc4ccc(C)c(C)c4)sc3n2)cc1 12250007 ZZUSWMPIEONTTI-UHFFFAOYSA-N 453.567 6.983 0 40 JKAB O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)Oc1cccc(C(F)(F)F)c1 12338584 ZVXGHNSMYYCCFA-UHFFFAOYSA-N 457.235 5.833 0 40 JKAB CCOC(=O)c1sc(N2N=C(c3ccc(Cl)cc3Cl)C[C@@H]2c2ccccc2)nc1C 12413770 RANRYAAFEGJFCJ-LJQANCHMSA-N 460.386 6.291 0 40 JKAB Cc1ccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c(C)c1 12485155 WDXSQIBAHRLDEA-VWLOTQADSA-N 475.658 6.214 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)Cc3csc(-c4ccsc4)n3)c2)cc1 12548490 ZUJXMCUBAMIRIP-UHFFFAOYSA-N 499.639 5.171 0 40 JKAB CCOc1ccc(C(=O)[C@@H](C)Sc2nnc3n(-c4ccccc4C)c(=O)c4ccccc4n23)cc1 12596170 WQVOZNBGLGSUSF-GOSISDBHSA-N 484.581 5.104 0 40 JKAB Cc1ccccc1-n1c(SCCOc2ccccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1 12690044 WPAHYNYJMRAOPJ-UHFFFAOYSA-N 478.061 7.365 0 40 JKAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)cc2C)cc1 12712726 RAKXLLCTYXKFKX-GDLZYMKVSA-N 497.643 5.293 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2c(C)cc(C)cc2C)c1 13025909 QXXHJRUKENXMHA-AREMUKBSSA-N 460.574 5.660 0 40 JKAB CC1CCC2(CC1)NC(=O)N([C@@H](C)c1nc3cc(Cl)ccc3n1Cc1ccccc1)C2=O 13028231 XYKDNNRORFOUOP-SFFMRIQBSA-N 450.970 5.300 0 40 JKAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)C(=O)c1ccc(C(C)(C)C)cc1 13031209 KOWLDWAUCVGFEE-OXQOHEQNSA-N 485.049 5.890 0 40 JKAB CC(C)(C)c1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1 13038207 FGKIOKICQNUJDC-UHFFFAOYSA-N 465.644 6.342 0 40 JKAB C[C@H](NC(=O)CSc1nnc(COc2ccccc2Cl)n1C)c1ccc2ccccc2c1 13117486 YRQNNSIRIKJNCJ-INIZCTEOSA-N 466.994 5.170 0 40 JKAB O=C1Nc2cc(Cl)ccc2/C1=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 13131648 LQIFVMBRCKPSAW-CIAFOILYSA-N 455.901 5.457 0 40 JKAB O=C1c2ccccc2N2C(=O)CC[C@@]2(C(=O)Oc2c(Cl)cccc2Cl)N1Cc1ccccc1 13145880 AFXGHQFCVFYLSC-RUZDIDTESA-N 481.335 5.078 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCC2=CCCCC2)cc1 13148461 DZKXJRGYDHQIMA-LJQANCHMSA-N 475.614 5.609 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495773 FLHIEQCHFITCEH-QHCPKHFHSA-N 476.650 5.462 0 40 JKAB CCCCc1nc2cc(NC(=O)c3cccc(Cl)c3)c(C)nc2n1Cc1ccccc1Cl 13509694 KZMXBDSQTOKWTP-UHFFFAOYSA-N 467.400 6.690 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 13562919 ZLGBFLXGQJNMPY-UHFFFAOYSA-N 452.554 5.355 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 13574200 JENHYXYEYMKZRC-UHFFFAOYSA-N 490.816 6.401 0 40 JKAB C[C@@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13670043 VBYYZUVHCQBFGH-NHCUHLMSSA-N 494.657 5.808 0 40 JKAB COc1cc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccc(C)cc2)cc(OC)c1OC 13689345 SRDRNVXPUWUHNX-UHFFFAOYSA-N 472.541 5.018 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C(=O)c3ccccc3Br)c3cccc(C)c3C)cc2c1 13750521 VCRALIVBLMQDIU-UHFFFAOYSA-N 475.386 6.063 0 40 JKAB COc1ccc(-c2c/c(=N\c3nc(-c4ccccc4)c(C)s3)c3cc(OC)ccc3o2)cc1 13768774 NUDNQPKPKLXTPB-WEMUOSSPSA-N 454.551 6.781 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1Cl 14069808 BHNJOVXNMFRISX-UHFFFAOYSA-N 462.189 5.827 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)ccc4o3)c2)c(F)c1F 14272165 LIVNMXGJMFBEMS-UHFFFAOYSA-N 464.802 6.274 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(OCc4ccccc4)c3)c2C(N)=O)C1 14273321 YNLOGFOGEPBTHJ-IBGZPJMESA-N 462.615 5.829 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14277676 ZGXFHXXTCUIMEB-UHFFFAOYSA-N 499.806 8.436 0 40 JKAB O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)Nc1ccc(C(=O)O)cc1 14945383 NJFZBYDJVUIKPQ-UHFFFAOYSA-N 488.613 5.164 0 40 JKAB COC(=O)C(C(=O)OC)[C@H](c1ccc(Cl)cc1)[C@H](C(=O)c1ccc(C)cc1)c1ccccc1 15021878 NYJLDPNUQYNQIW-DHIUTWEWSA-N 464.945 5.361 0 40 JKAB CCNC(=S)N(c1ccc(OC)cc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 15024122 CJEZNTPHGCZWLQ-UHFFFAOYSA-N 472.964 5.132 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-n1cccc1)Nc1cc(Cl)cc(Cl)c1 15882528 BMXIWBYSPPHNHV-UHFFFAOYSA-N 450.376 5.157 0 40 JKAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C 16042836 UCZZRUYYZSQQAA-FYSMJZIKSA-N 495.572 5.622 0 40 JKAB biogenic O=C(NC[C@@H]1CCC[C@@H](CNC(=O)NC23CC4CC(CC(C4)C2)C3)C1)NC12CC3CC(CC(C3)C1)C2 16137632 XVLOGMUOGIHPEJ-NKKZGIIWSA-N 496.740 5.329 0 40 JKAB COc1ccc(CNc2nnc(SCc3csc(-c4ccc(OC)c(OC)c4)n3)s2)cc1 16324554 QVJPBVGPOHYUHN-UHFFFAOYSA-N 486.644 5.592 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 16478905 UDHFDLIDVTWXSS-UHFFFAOYSA-N 463.419 6.156 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4ccccc4Cl)nc23)cc1 16846710 DEYGEQAUUMSPEB-UHFFFAOYSA-N 455.992 5.355 0 40 JKAB CCc1ccc(NC(=O)[C@H](CC)n2cnc3scc(-c4ccc5c(c4)CCCC5)c3c2=O)cc1 16895690 HWTYAWACXLDMBF-DEOSSOPVSA-N 471.626 6.156 0 40 JKAB Cc1ccc(C)c(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 16903565 WWBACZTXBJAHMS-OFNKIYASSA-N 490.003 5.267 0 40 JKAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cc(Cl)ccc4C)c3C)c(C)o2)cc1 17314960 MMWDVZJHCDKKGB-UHFFFAOYSA-N 465.941 5.211 0 40 JKAB COc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 19856076 JYMUOPHZMCBKGK-UHFFFAOYSA-N 466.603 5.269 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1 19860419 OPMYETTXLZGNCI-UHFFFAOYSA-N 479.330 6.017 0 40 JKAB CC1CCN(Cc2ccc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)cc2)CC1 19931989 FQEDXUZHHDPHBE-UHFFFAOYSA-N 451.463 5.889 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(OC)c(OC)c1)n1nc(-c2cc(C)ccc2C)c2c(c1=O)CCCC2 20095564 XTYBRSZXWBUZHE-QHCPKHFHSA-N 475.589 5.013 0 40 JKAB COc1ccc2c(c1)c(C(=O)CN1CCN(C/C=C/c3ccccc3)CC1)c(C)n2Cc1ccccc1 20229133 HLQZSGJUBJNGAU-NTEUORMPSA-N 493.651 5.520 0 40 JKAB S=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)Nc1ccc(Br)cc1Cl 20435872 FOUSELHLZUUHEQ-UHFFFAOYSA-N 490.641 6.463 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 20485665 PIINVXFXYKPYKW-UHFFFAOYSA-N 454.617 5.249 0 40 JKAB O=C1c2cc3ccccc3nc2N[C@H](c2ccccc2Br)N1c1cccc(Cl)c1 20533940 MCBWPAJUPMRQHJ-QFIPXVFZSA-N 464.750 6.422 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)c(C)c1 21285642 LMDNXFSUJBFCBR-UHFFFAOYSA-N 463.006 5.859 0 40 JKAB Cc1nn(-c2ccccc2C(F)(F)F)c2c1[C@H](c1ccccc1F)N1C(=N2)Sc2ccccc21 21540640 WPGWXWDMAKQLPF-QFIPXVFZSA-N 480.490 7.041 0 40 JKAB CCCCc1ccc2nc(NC(=O)c3occc3CS(=O)(=O)c3ccccc3)sc2c1 22020195 HBVNTQLKOBEFCX-UHFFFAOYSA-N 454.573 5.458 0 40 JKAB CCOc1cc(CNn2c(CC)n[nH]c2=S)cc(Br)c1OCc1ccc(Cl)cc1 22110419 JFOFTMUHLVLOLK-UHFFFAOYSA-N 497.846 5.640 0 40 JKAB CC[C@H](C)N(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22256178 FLUNPANPDZGRHI-UNMCSNQZSA-N 462.594 5.097 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC(C)C)cc2)c2ccc(C(C)C)cc2)cc1 22430717 WMXZSCXFXNFHPN-UHFFFAOYSA-N 494.657 5.417 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1cccc(OCC(C)C)c1 22530327 SSMBTGJIJYETKP-UHFFFAOYSA-N 450.542 6.169 0 40 JKAB CC(C)c1cc(C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)c2cnn(C(C)C)c2n1 22578838 HIIRHNUCVDSBMV-UHFFFAOYSA-N 485.544 5.369 0 40 JKAB C[C@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 22835877 JDYWOWWLTASPOG-FQEVSTJZSA-N 471.630 5.195 0 40 JKAB Cc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C(C)C)cc3)n2)cc1 23126834 SBFIGQRIMIDWAR-UHFFFAOYSA-N 453.589 5.722 0 40 JKAB COc1ccc(Nc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1OC 23990215 AWVYBGHYJLFDOT-UHFFFAOYSA-N 468.604 5.013 0 40 JKAB COc1ccccc1CN(Cc1cccs1)C(=O)c1ccc(C2SCCCS2)cc1 24104166 WNEVRHMRHVZUQO-UHFFFAOYSA-N 455.670 6.468 0 40 JKAB COc1ccccc1[C@@](O)(c1ccc(OCCC(C)C)cc1)[C@@H](CN1CCOCC1)c1ccccc1 27242711 BELXYVCEEJINES-SMCANUKXSA-N 489.656 5.472 0 40 JKAB COc1ccc(-c2c(C(=O)O)sc3c2N=C(O)C[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1 32073662 LGCOMLXNYITNRK-QFIPXVFZSA-N 454.891 5.005 0 40 JKAB COc1ccccc1-n1c(SCc2nc(-c3ccc(Cl)cc3)oc2C)nc2ccccc2c1=O 32984718 RUCMLMPQCQWUFH-UHFFFAOYSA-N 489.984 6.303 0 40 JKAB CCOc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2-c2ccccc2OC)c(C)o1 32984721 QSXVPUMTQWENMN-UHFFFAOYSA-N 499.592 6.049 0 40 JKAB CCOc1cc(-c2cccc(OC)c2)nc2ccc(C(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)cc12 32986671 CMOLEKPXYVRIAK-JOCHJYFZSA-N 495.623 5.968 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)Nc1ccccc1Cl 33000635 WXTIOSCBIAGHFQ-UHFFFAOYSA-N 471.966 6.072 0 40 JKAB O=C(O)/C=C/c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(Br)c1 33648972 TZAFAQPOGFAQPB-DAFODLJHSA-N 480.967 6.195 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1sc2cc(Cl)ccc2c1Cl 33664011 NIMYROSBHFGBTR-UHFFFAOYSA-N 473.768 7.922 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 33784813 RCKVPQHFHSJNPU-ZWCUEREDSA-N 468.066 6.534 0 40 JKAB CN1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1c(C(F)(F)F)cccc12 35375604 MRJZHBOTFXSZKK-WSCWJOSJSA-N 485.893 5.130 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccc(Br)cc4[C@H]3C2)s1 36352208 HRSILVYKPYKNRS-NQIIRXRSSA-N 459.796 6.715 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccccc5)CC4)ncnc32)cc1 36628174 FMPDECPJORWZCK-UHFFFAOYSA-N 473.580 5.358 0 40 JKAB Cc1ccccc1[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccccc1 44842651 TVOCDQMBHVCZGS-MUUNZHRXSA-N 488.584 5.235 0 40 JKAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cn1)c1cccc2ccccc12 49672827 WBUOCSSCOUNIJX-UHFFFAOYSA-N 480.593 5.388 0 40 JKAB CCCCN1C(=O)CC[C@@H](C(=O)NCCc2coc(-c3ccc(C)cc3)n2)[C@@H]1c1ccccc1OC 62592041 LKULKLABFHRENZ-SQHAQQRYSA-N 489.616 5.097 0 40 JKAB Cc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)c(Br)c1 64471937 VLPYHXZMRSOMAR-UHFFFAOYSA-N 460.372 5.377 0 40 JKAB CCCN(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCCN2C(=O)OCc2ccccc2)cn1 72214708 QMCWHPCHSWWRGQ-QFIPXVFZSA-N 453.583 6.097 0 40 JKAB CC(C)(C)OC(=O)N1C(c2cc(F)c(F)c(F)c2)=COC[C@@H]1CCCCOCc1ccccc1 85221412 CKPSMPHQSAHNFV-FQEVSTJZSA-N 477.523 6.425 0 40 JKAB COCCn1ccc2c(NC(=O)COc3ccc(-c4cc5cccc(OC)c5oc4=O)cc3)cccc21 96114207 NTABDTIVFQMYBG-UHFFFAOYSA-N 498.535 5.087 0 40 JKAB biogenic O=C1c2ccccc2C(=O)N1c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2 100909248 YQMAKHYELMOLEI-OAQYLSRUSA-N 488.334 5.442 0 40 JKAB C[C@H]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccccc1 104121316 GCOKRXFNFSQDRI-ZORMNXRFSA-N 474.647 9.642 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 105093569 YGRRDFHSIVSUEW-DEOSSOPVSA-N 495.000 5.031 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1O 106688334 CGYUCUARZWYJPT-SXGWCWSVSA-N 468.756 5.443 0 40 JKAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2c(C)cccc2C(C)C)cc1C 107957970 MPQWFJFYLQMYLG-UHFFFAOYSA-N 494.657 5.308 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(I)cc2)cc1OC 108139373 OSQVIFJBFIYWJW-UHFFFAOYSA-N 490.135 5.103 0 40 JKAB S=C(c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1)N1CCCCC1 108929464 NXZSDCKLBPBSOS-UHFFFAOYSA-N 459.236 6.496 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118935356 VHRIXMXSBYDCAY-PCVOWKENSA-N 484.809 9.376 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c2ccccc12 215103108 VIZUBWJMHAGLDJ-UDWIEESQSA-N 454.345 5.847 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222604957 HNOGLRRDSOCFQA-NZQKXSOJSA-N 459.030 5.100 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1)c1ccc2c(c1)CCCC2 223056433 JAKINAMFDANGDD-MHZLTWQESA-N 490.669 6.173 0 40 JKAB CC[C@@H](NC(=O)C1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccc2c(c1)CCCC2 223104102 ZAZJUXLPHRBSFI-RUZDIDTESA-N 459.461 6.352 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 223147530 IKXWMFPJWVSMLS-LJQANCHMSA-N 473.853 5.433 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 223240824 CYQTVOBBNOLSON-KRWDZBQOSA-N 451.007 5.295 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 223285664 SCUIYMCVFJFOLX-OAQYLSRUSA-N 467.462 5.397 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 223295590 KYVLDOVCYCXBRU-PWUYWRBVSA-N 494.635 5.773 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccc(OC)cc2)o1 223447108 DACSMXXJSCYDPV-UIOOFZCWSA-N 499.592 5.310 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCSc1ccc(Cl)cc1 223466821 YSNXZPVKMIEEDB-QNGOZBTKSA-N 457.020 5.389 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 223495958 PNKJAFKYLCZXCB-FQEVSTJZSA-N 451.394 5.094 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 223606693 CQQHXLBWIRVACZ-FQEVSTJZSA-N 465.059 5.485 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C(C)C)c2ccc(C)c(C)c2)cc1 223753544 IXAPAVLTBGQBAT-UHFFFAOYSA-N 494.657 5.126 0 40 JKAB COc1cccc(N(CCCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1 223890438 FYCMWVQPAZAQEB-UHFFFAOYSA-N 496.673 5.348 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 224051483 QCNRCUWTSBAUTR-CQSZACIVSA-N 455.813 5.521 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)cc1 224248177 FDWSFEQLHHGTMU-CLJLJLNGSA-N 455.583 6.226 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224286800 DNVUKEJLQFUPOT-HHHXNRCGSA-N 472.629 5.237 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(OC)cc2)cc1 224344731 BKEQSRUDSZULKL-UIOOFZCWSA-N 454.599 5.620 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 224377537 AWOXJIDRGGKTIH-FTJBHMTQSA-N 482.609 5.871 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 224386287 KORFHQOYMXQGFP-AWEZNQCLSA-N 490.258 6.032 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1COc1ccccc1C(C)(C)C 224510392 LLSSYJKUYOICTN-UHFFFAOYSA-N 451.994 7.176 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 224556529 AXCWURUWRSKFGV-HSZRJFAPSA-N 461.071 5.461 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2cccnc2)c1C 224557307 VREBJHSTSSGPGQ-FTJBHMTQSA-N 469.614 5.129 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(Oc2ccccc2)cc1 224632433 CLJDVRJIVAAUIG-SAAIGDAKSA-N 496.636 6.032 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224760710 GIUXDIGBHYUPKB-NRFANRHFSA-N 487.109 6.056 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)NC(C)(C)Cc3ccccc3)cc2)S(C)(=O)=O)cc1C 224780770 SZTPDLNRVOMYNU-UHFFFAOYSA-N 464.631 5.021 0 40 JKAB Cc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224783541 RJWZUAXQFCNVMF-MUUNZHRXSA-N 472.629 5.319 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224792211 KGENWEPTSBSPER-SANMLTNESA-N 479.020 5.192 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)c1 224832817 YFWSQNXCHGZXEN-DQEYMECFSA-N 491.016 5.720 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 224878893 AOSFNYKDBAFCKH-QFIPXVFZSA-N 463.043 5.020 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1 225002586 FCXCIODGGOMNGE-QFIPXVFZSA-N 450.623 5.098 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1cccnc1 225037642 ZRBAHDKKZHNEBG-RRPNLBNLSA-N 482.657 5.359 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 225068432 ZSDQFBZRWYKUQM-VWLOTQADSA-N 487.109 6.138 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225121543 LWMAKMMUIQXEBO-ZEQRLZLVSA-N 456.630 5.849 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1C 225121965 XNKFNIRFZJSAGE-SANMLTNESA-N 464.650 5.555 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)C 225127890 QAEYGFXCTXYEOV-SANMLTNESA-N 464.650 5.754 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 225177370 KUVIEQFOXKHJPO-VWLOTQADSA-N 455.042 5.837 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 225267158 BFXOOMHRQVUBPZ-VWLOTQADSA-N 489.487 6.409 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 225270342 BVIDNTQWFTZGCH-VWLOTQADSA-N 489.487 6.409 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225482951 PXPHAGKUWVRUCA-QDPGVEIFSA-N 456.630 5.931 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(C)cc1 225634381 SWYRSYKTRVHBJD-SANMLTNESA-N 479.020 5.194 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225642135 RPGQKUSBMXYZRB-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)s1 225698272 WALANRTXQFPLFY-JWQCQUIFSA-N 472.639 5.606 0 40 JKAB Cc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2ccccc2Cn2ccnc2C)C1 257318773 VPGQOMITLAFQDB-QHCPKHFHSA-N 467.573 5.150 0 40 JKAB Cc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 260710268 GDYDGHIUFSLZBA-GOSISDBHSA-N 458.075 5.616 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1NC(=O)c1cccc(Cl)c1 408550913 IHAITNOKECCNBM-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)Cc2ccc(Cl)cc2)cc1 408585471 FJJJUJWBEPPNGX-UHFFFAOYSA-N 485.049 5.910 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cc4c(N5CCCC5)nc(SC)nc4s3)ccc21 408635394 AJVHQSIIWOKYBS-UHFFFAOYSA-N 487.654 6.394 0 40 JKAB C[C@H](NC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1ccccc1 408672789 WWAVABKDOZGXQV-KRWDZBQOSA-N 489.369 5.699 0 40 JKAB O=C(NC1CCCCC1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408692697 SIRLCZFCIPAQFI-UHFFFAOYSA-N 494.220 6.066 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 408941428 WNRAKLJXFNCAFT-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=N[C@@H]1c1ccccc1 408989157 KGBVVZMROLHIPH-RUZDIDTESA-N 485.609 5.342 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409010805 LNSKOVBVKNBHQI-MQMKENTISA-N 480.413 6.806 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)cc1 409023377 LMRQUDMYGYBIKM-ZVHZXABRSA-N 498.970 5.183 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1cccc(Cl)c1 409044667 OPOGAXSPDHHHPF-JCMHNJIXSA-N 479.001 5.922 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3Cl)c(Cl)c2)C(=O)N1c1ccccc1Cl 409060201 ZQWUHZUSGXMDBS-MTJSOVHGSA-N 490.795 7.467 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C1=O 409068648 UQCWMJSANIJUOZ-LZYBPNLTSA-N 477.196 6.935 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1cccc(C)c1 409137358 WNNFKJDFFKZKIC-UHFFFAOYSA-N 459.413 5.384 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)cc1 409155500 IUYHFICUISDZFY-UYRXBGFRSA-N 466.540 5.114 0 40 JKAB O=C(Oc1ccc(Br)cc1)c1ccc(COc2ccc(Br)cc2)cc1 409184480 YKRVZRHHGLVUTD-UHFFFAOYSA-N 462.137 6.010 0 40 JKAB Cn1c(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)s/c1=N\C(=O)c1cccc(F)c1 409198795 FKENOUZDCARTCJ-YCNYHXFESA-N 464.565 6.968 0 40 JKAB Cc1sc(NC(=O)CCC(=O)c2ccc(Oc3ccccc3)cc2)nc1-c1ccc(F)cc1 409205134 MKHWBNQEBDTPEE-UHFFFAOYSA-N 460.530 6.652 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(Cl)c2)C1=O 409239413 PVBOSYZNAAARBG-XDHOZWIPSA-N 466.386 5.954 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1OC 409344137 JKWQBOCDDKUNQE-RIWZNOJBSA-N 468.575 5.164 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O 409348715 SFNZONWVSMJRHZ-YBFXNURJSA-N 486.471 5.331 0 40 JKAB O=C(Nc1ccc(SCCS(=O)(=O)Cc2ccccc2)cc1)c1cccc2ccccc12 526052474 SGDXOCZNTZZLAP-UHFFFAOYSA-N 461.608 5.799 0 40 JKAB CCCc1nc(COc2ccc(Cc3ccccc3)cc2)c(C(=O)O)cc1-c1cccc(Cl)c1 585265173 IAESWSXFYVJUEW-UHFFFAOYSA-N 471.984 7.223 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCn4ccnc4C(C)C)cc3)C2)c1 585279652 FHGPJPUHEOLYAL-MUUNZHRXSA-N 498.067 5.453 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)CC3CCCC3)CC2)C(=O)N1 643579786 KQCSKLJDISJPEK-SANMLTNESA-N 482.709 5.902 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccccc2C)[C@@H](CC(C)C)COc2ccccc2C1=O 643582937 SSIVTZDQCXGQOO-SANMLTNESA-N 478.677 5.896 0 40 JKAB COc1ccc(C)cc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 638549 HRCPAHWIVWUMEQ-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB Cc1ccc(-c2cc(C(=O)N(C)Cc3c(C)nn(C)c3C)c3cc(Br)ccc3n2)cc1 648597 WBMVWRUSNOFLML-UHFFFAOYSA-N 477.406 5.595 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2cccc(Cl)c2)c1C 871459 SPBIBTZPWRQUCG-UHFFFAOYSA-N 477.369 5.583 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 878735 VGAJMUIIHGQSKI-UHFFFAOYSA-N 471.626 5.943 0 40 JKAB O=C1S/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1CCOc1ccccc1 1005846 QVPVQLDYAXHCER-ZHZULCJRSA-N 459.445 6.081 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327147 LHNWZROFTWBNTP-UHFFFAOYSA-N 451.979 6.040 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(C(=O)Cc2cccs2)c2ccccc2F)cc1 1354005 MSXFORLDPXNGQP-MHZLTWQESA-N 488.584 5.529 0 40 JKAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccc2F)CCC(C)CC1 1405368 AAYHROOMZXXWGP-UHFFFAOYSA-N 462.565 6.266 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1cccc2ccccc12 1790968 AVBCSVKEHRQRLW-UHFFFAOYSA-N 487.305 6.720 0 40 JKAB O=C(Oc1c(C(=O)c2ccc(Br)cc2)sc2ccccc12)c1ccc(F)cc1 2060210 SWIIIQPSFVMETQ-UHFFFAOYSA-N 455.304 6.253 0 40 JKAB Cc1ccc(-n2nc(C)cc2NC(=O)CCc2c(C)c3cc4c(C)c(C)oc4cc3oc2=O)cc1 2093125 LNWPLDLYIUOUNS-UHFFFAOYSA-N 469.541 5.838 0 40 JKAB biogenic COc1ccc2c(c1)c(C(=O)COc1cc(O)c3c(=O)cc(-c4ccccc4)oc3c1)c(C)n2C 2116600 HDARERIBHIGFQK-UHFFFAOYSA-N 469.493 5.236 0 40 JKAB biogenic COc1cc(C(=O)Nc2c(-c3ccc(C)cc3)c(=O)c(C)nn2-c2ccc(C)cc2)cc(OC)c1OC 2213614 NQOYOJAXALZHNL-UHFFFAOYSA-N 499.567 5.103 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1sc2ccccc2c1Cl 2220982 VGOVNQHGSVDBPJ-UHFFFAOYSA-N 498.416 7.143 0 40 JKAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2cccc(Br)c2)cc(OC)c1OC 2276085 MIXGZZZJTRWHQF-QFIPXVFZSA-N 469.335 5.246 0 40 JKAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)CCCC3)c1ccc(Cl)cc1 2366271 ZOHDZENYOXSTQF-UHFFFAOYSA-N 485.392 5.282 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(Br)c2)n1 2425214 IAOGHALEPKLJEQ-QGZVFWFLSA-N 487.762 5.724 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)n2)c(C)c1 2638418 XXMDDYQRDHSTOB-UHFFFAOYSA-N 466.528 7.673 0 40 JKAB C[C@@H](NC(=O)CSc1nc2scc(-c3ccccc3Cl)c2c(=O)n1C)c1ccccc1 2650520 SKYKZOFOXNQHJO-CQSZACIVSA-N 470.019 5.285 0 40 JKAB CCc1cccc(CC)c1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccccc1 2705689 KZHAMMYFRRIPLL-UHFFFAOYSA-N 490.650 6.263 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)cc1 2720639 DJMBACGXJMPGPR-UHFFFAOYSA-N 454.555 5.160 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)sc2c1CC[C@H](CC)C2 2742215 WFKBTKSXNKGDND-IBGZPJMESA-N 498.648 7.216 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CCCC2 2757463 OHVCWPVNHXZIEB-UHFFFAOYSA-N 468.427 6.966 0 40 JKAB O=c1c2c3c(sc2[nH]c(=S)n1-c1ccn(Cc2c(F)cccc2Cl)n1)CCCCC3 2786364 LSUNKKYDTQPUGV-UHFFFAOYSA-N 460.987 5.416 0 40 JKAB O=C1OC(c2cccc(F)c2)=N/C1=C/c1ccc(OC(=O)c2ccccc2Br)cc1 2905875 YTHIRUNJAAZTAN-UDWIEESQSA-N 466.262 5.152 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)c(C)c1 3198319 HUQHVHMRSKSATK-UHFFFAOYSA-N 469.632 5.244 0 40 JKAB O=C1S/C(=C/c2ccc(Br)cc2)C(=O)N1CCOc1ccc(Br)cc1 3211899 IQIWLHMEGILBHS-LFIBNONCSA-N 483.181 5.327 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 3241828 SQSKBDUCVMCFSH-UHFFFAOYSA-N 496.563 7.198 0 40 JKAB COc1cc(OC)cc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1 3244128 IRLPSPXOSFGWQL-NSHDSACASA-N 481.357 5.318 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)Nc1ncc(Cl)cc1Cl 3259313 AGPBLQTVJWMWTD-OAHLLOKOSA-N 498.823 5.210 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCCCC2)cc1 3275942 JEFZWCMEKKNPTC-UHFFFAOYSA-N 476.960 5.357 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)Nc1ccccc1Cl 3282917 RXTXDTBNLBBANS-UHFFFAOYSA-N 469.035 5.557 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)c3oc4ccccc4c3CSC3CCCCC3)c2C(N)=O)C1 3327076 NJEMBWYTEWNYBE-OAHLLOKOSA-N 482.671 6.536 0 40 JKAB O=C(OCc1cc(Br)cc2c1O[C@@H](c1ccccc1)OC2)c1c(F)cccc1Cl 3357610 ZHZQEEIXMBAPTJ-QFIPXVFZSA-N 477.713 6.206 0 40 JKAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C 3410596 ABHQDMXISZGVME-MSOLQXFVSA-N 484.581 5.121 0 40 JKAB COc1ccccc1Nc1sc(C(=O)c2ccc(OC(F)F)cc2)c(N)c1-c1ccccn1 6182133 BAQKOAXMEUZYHB-UHFFFAOYSA-N 467.497 5.977 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4cc(C)ccc4C)sc3n2)cc1 6246286 QYZUTGUAMQBQJC-UHFFFAOYSA-N 463.606 7.390 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(COc3ccccc3)n2-c2ccc(C)cc2)cc1 6280281 FVIZWYHXLCGGGL-HXUWFJFHSA-N 486.597 5.477 0 40 JKAB O=C(c1ccccc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 8431631 UXDKFGRCBNBPQR-HBSZIVNGSA-N 461.392 7.430 0 40 JKAB CCCn1c(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cs/c1=N\c1ccccc1 8440456 RKKABIPLIDCTMF-IZHYLOQSSA-N 455.649 5.280 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N2CC=C(c3ccccc3)CC2)n1-c1ccccc1 8721069 IRRGULNPTGLZRR-UHFFFAOYSA-N 456.571 5.244 0 40 JKAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3cc(C)ccc3C)c2=O)cc1 8756719 YVBAHJSMAPVWPR-UHFFFAOYSA-N 469.585 5.440 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3ccccc3F)C2)nc2ccccc21 8758333 OBMHPJRPNMUXLX-LJQANCHMSA-N 459.521 5.174 0 40 JKAB Cc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 8759504 GZVLWMOCGQGJRL-HXUWFJFHSA-N 459.977 5.988 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1cc(Cl)ccc1Cl 8830986 AECJZKFZXJLVAS-UHFFFAOYSA-N 456.354 5.606 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4cc(C)cc(C)c4)cc3n2)c(C)c1 8832206 ACPPGQZCEVAQRA-UHFFFAOYSA-N 471.605 5.518 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1cc(Cl)ccc1C 8832980 DEHOJKROOZHXOY-UHFFFAOYSA-N 492.620 5.309 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4cccc(Br)c4)ccc3o2)cc1OC 8903823 AWNLSRZVXARFBW-UHFFFAOYSA-N 453.292 5.527 0 40 JKAB Cc1cccc(-n2c(SCc3ccc(F)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)c1 8914698 LZBLCFYMBQELJF-UHFFFAOYSA-N 466.603 6.038 0 40 JKAB CCCC(CCC)C(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1CC2 9057547 VFGOYNOHLFTAAW-UHFFFAOYSA-N 463.666 6.337 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)C(=O)c3ccc(OC)cc3)nnc2-c2cccnc2)cc1 9119311 QYCWRMXWXUFSRX-QGZVFWFLSA-N 460.559 5.100 0 40 JKAB Cc1cc(O)c(-c2n[nH]c3c2[C@@H](c2ccc(C(C)(C)C)cc2)N(Cc2cccnc2)C3=O)cc1Cl 9124062 MRSLPYIHFHQZFQ-AREMUKBSSA-N 487.003 6.182 0 40 JKAB COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O)cc1OC 9129721 LFDVNMVWNUYFHL-UHFFFAOYSA-N 471.340 6.352 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3O)n[nH]c2C)cc1OC 9130732 SYMJIWBIOWWENN-UHFFFAOYSA-N 485.367 6.661 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)C(C)(c4ccccc4)c4ccccc4)cc3n2)cc1 9252473 DKPDCQHXDRNRPE-UHFFFAOYSA-N 488.635 7.016 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1 9274319 XFRPAILKRLFQHS-UHFFFAOYSA-N 471.532 6.335 0 40 JKAB CCOc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4c(c3)OCO4)=NN21 9282003 HXUPPRILVWMJIJ-NBGIEHNGSA-N 493.357 5.819 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccccc1 9295233 ODKHHPUYWSYVBY-XZOQPEGZSA-N 492.004 5.217 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2cc(C)ccc2C)cc1 9295333 VNHUMTKIXYGXMV-LOSJGSFVSA-N 485.613 5.180 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2cccc(C)c2)cc1 9309218 ZIMFRLSHYZGLKB-UHFFFAOYSA-N 482.968 5.775 0 40 JKAB Cc1c(C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)oc2ccc(Br)cc12 9317229 WEBWGZZYAJAUHF-UHFFFAOYSA-N 469.316 5.083 0 40 JKAB CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1ccc(Cl)cc1 9403032 XIKXBOGJERMEDM-UHFFFAOYSA-N 455.027 5.192 0 40 JKAB CC1(C)Cc2cccc(OCc3ccc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)c2O1 9573764 PTAHOQGCJONUKA-UHFFFAOYSA-N 477.004 5.595 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2ccc(Cl)c(Cl)c2)cc1 9599284 RDEIRWUEELTVON-UHFFFAOYSA-N 490.456 6.626 0 40 JKAB O=C1CC[C@]2(C(=O)OCc3cc(F)cc4c3O[C@@H](c3ccccc3)OC4)Sc3ccccc3N12 9665469 BKNUMZYRKMGQOF-AZGAKELHSA-N 477.513 5.106 0 40 JKAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1csc(-c2ccc(Cl)cc2)n1 9782547 WTGWPADWSNABMY-UHFFFAOYSA-N 481.961 5.346 0 40 JKAB O=C(Nc1cc2c(cc1C(=O)c1cccc(Cl)c1)OCCO2)c1ccccc1Br 9972079 YLXPRLAZUDYWIR-UHFFFAOYSA-N 472.722 5.357 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4cccs4)cc2)N3)C1 10059372 FFMNMLYKTYEOHR-VFNWGFHPSA-N 466.628 6.609 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nc2c1 10119783 FOSJNECGZBNANH-LFYBBSHMSA-N 481.777 7.125 0 40 JKAB CCc1ccccc1NC(=O)Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O 10213490 IWTLUEXHABAZDA-UHFFFAOYSA-N 492.670 5.374 0 40 JKAB Cc1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1NS(=O)(=O)c1ccccc1 10314203 BQLRSDQPAPTBBQ-UHFFFAOYSA-N 472.566 5.627 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2N1S(=O)(=O)c1ccccc1 10326292 XZQSPFDXTBMLKF-HXUWFJFHSA-N 484.577 5.871 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(C)c3C)cc2)c(C)c1 12293903 XXRHQTIOANCJIY-UHFFFAOYSA-N 472.994 5.392 0 40 JKAB O=C(CSc1nnc(C[C@@H](c2ccc(F)cc2)c2ccco2)o1)Nc1ccc(Cl)cc1 12390811 STKDQNRVRYQFCC-SFHVURJKSA-N 457.914 5.561 0 40 JKAB CCOC(=O)C[C@@H](NC(=O)CCCC(=O)OC1CCC(C(C)(C)C)CC1)c1ccc(OC)cc1 12413189 AGVDOMSLIDERLB-IQWMQGJTSA-N 475.626 5.124 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 12485336 BSUCZMLJANTBTQ-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CSc2ccc3ccccc3c2)c1 12499747 WREVZDCQNNYTBN-UHFFFAOYSA-N 497.686 5.201 0 40 JKAB CCCc1noc([C@H](C)Sc2nnc(-c3ccccc3OC)n2-c2ccc(OC)cc2)n1 12528101 GETGLVSEGBVFHC-HNNXBMFYSA-N 451.552 5.140 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 12565510 NYLMXLAJTBQSSY-CVJKAFSHSA-N 450.321 6.655 0 40 JKAB Cc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 12660410 MEDNAIVJKZKASW-CJLVFECKSA-N 491.543 5.841 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N(C1CCCCC1)C1CCCCC1 12844683 ZBYQHUMQHREOQN-SFHVURJKSA-N 491.623 7.137 0 40 JKAB Cc1ccc(N(Cc2ccccc2)C(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)cc1 13098582 IOUGEHXLPFOBCF-UHFFFAOYSA-N 476.642 5.795 0 40 JKAB CC(=O)Oc1ccc(-c2ccc(C(=O)OCc3nnc(-c4ccccc4Br)o3)cc2)cc1 13102122 STMARPYKKGNVHD-UHFFFAOYSA-N 493.313 5.448 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)cc1 13150377 BJBHGAUQMNXKDP-HHHXNRCGSA-N 499.588 5.103 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500153 CRCXWDDVWGFBPL-XMMPIXPASA-N 464.658 5.644 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1OCc1ccccc1 13687320 JJQRUTFPGGAFAY-UHFFFAOYSA-N 464.587 5.083 0 40 JKAB Cc1ccc(-c2nc(-c3cccnc3)sc2CC(=O)N2CCN(c3ccccc3)CC2)cc1 13778328 OCUHRESMQRLPFD-UHFFFAOYSA-N 454.599 5.072 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)cc1 13981241 WMXXKTQFMMGOFS-FRKPEAEDSA-N 456.951 5.191 0 40 JKAB Cc1nn(Cc2cccc3ccccc23)c(C)c1NS(=O)(=O)c1cc(Cl)ccc1Cl 14226036 UQIPUVSZAATWRC-UHFFFAOYSA-N 460.386 5.809 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1 14275527 MLSWECXPQSSTQA-UHFFFAOYSA-N 475.570 5.665 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)cc3n2)cc1 14275779 VWWURJGZZNWTHI-UHFFFAOYSA-N 487.629 5.453 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc(Br)cc(Br)c2OC)c1 14278882 GHDPYJXEGUTBGC-UHFFFAOYSA-N 490.579 5.474 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1c[nH]c2ccccc12 14674318 CYGMHYAIMMFXHT-UHFFFAOYSA-N 474.977 5.503 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OC(=O)c1ccc(C)cc1 15947087 HFLPWWSNCFGEIT-DEOSSOPVSA-N 491.613 5.480 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16037825 RLYGQILHHKVYAR-KEZOAJOQSA-N 489.358 5.392 0 40 JKAB CNC(=S)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccccc1 16916938 SJESTDSBHNANEG-QFIPXVFZSA-N 473.001 5.504 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccccc1 17146810 JWLJDHHJTSNCOU-QHCPKHFHSA-N 486.369 5.655 0 40 JKAB Clc1ccc2nc(Nc3nc4c(c(-c5ccccc5)n3)CCCC4)nc(-c3ccccc3)c2c1 17196347 WRGZQNJDSYSPKT-UHFFFAOYSA-N 463.972 7.030 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 19818599 HEODSCSEWYZDNS-XZOQPEGZSA-N 459.933 5.005 0 40 JKAB Cc1ccccc1NC(=O)c1c(NC(=O)CNCc2ccco2)sc2c1CC[C@H](C(C)(C)C)C2 19908511 HIDAQYGTXYPQHF-SFHVURJKSA-N 479.646 5.781 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2c(C)cccc2C(C)C)N(C)S(=O)(=O)c2ccccc2)cc1 19936236 JHYRHNLCVTWGMA-RUZDIDTESA-N 480.630 5.518 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1OC 20036914 CWFSVECJOOUMDL-SFHVURJKSA-N 453.629 6.424 0 40 JKAB CCn1c(SCc2csc(-c3ccccc3Cl)n2)nnc1-c1ccc2c(c1)OCO2 20214895 JISHYCSVPRWMEW-UHFFFAOYSA-N 456.980 5.763 0 40 JKAB CN1CCc2c(sc3nc(SCc4c(Cl)cccc4Cl)n(-c4ccccc4)c(=O)c23)C1 20391204 VRTJLPZWBJGIOZ-UHFFFAOYSA-N 488.465 6.034 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1)S(C)(=O)=O 20492459 STLUVCXEAYZCMK-SANMLTNESA-N 464.631 5.478 0 40 JKAB Cc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc(C)c1I 21595646 UFZATPSIQKIKRQ-NSHDSACASA-N 464.130 5.621 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(Cl)cc(Cl)c3)o2)cc1Cl 22576216 YEBCTNDLQGRNAW-FNORWQNLSA-N 465.789 6.742 0 40 JKAB CC(=O)c1cnc2sc(C(=O)Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)c(C)c2c1 23173221 DJUNPIIOKAIWPA-UHFFFAOYSA-N 497.498 6.331 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1sc(COc2ccc(F)cc2)nc1C 27057102 MPLLZYZJCFPELB-UHFFFAOYSA-N 475.973 5.232 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)on2)cc1 27662283 JWORHJUGZQNIQK-UHFFFAOYSA-N 461.543 5.118 0 40 JKAB C[C@H]1Cc2cc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)ccc2N1C(=O)c1ccccc1 28207167 OIRHGGUNKHNGBI-NRFANRHFSA-N 482.605 5.346 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 32073420 XFDSDLVOTWGJTD-UIOOFZCWSA-N 459.977 5.354 0 40 JKAB Cc1cc(C(=O)Nc2c(C)nn(Cc3ccccc3F)c2C)c2c(C)nn(-c3ccccc3)c2n1 32648579 AZGAGQWQZGDARJ-UHFFFAOYSA-N 468.536 5.290 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccc(Cl)c(Cl)c1)NC1CC1 32957532 TVYDDPHKTZMDAT-UHFFFAOYSA-N 498.233 5.374 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 33782319 UOOZTPKMHNVSGE-NNLQFVHNSA-N 479.938 5.142 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3ncn(C4CCCCC4)c(=O)c3c2C)sc2c1CCCC2 35672176 OHXYWBAWKHTYRE-UHFFFAOYSA-N 499.658 5.641 0 40 JKAB Cc1cccnc1Nc1nc(-c2sc(NC(=O)c3cccc(C(F)(F)F)c3)nc2C)cs1 40556486 BZFCVXMGIBLEEG-UHFFFAOYSA-N 475.521 6.293 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)N3CCCCC3)n2-c2cccc(C(F)(F)F)c2)cc1 44087777 UWSXAAXHMMNDAK-UHFFFAOYSA-N 459.537 5.971 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3cc(C)ccc3C)c(Cl)c2)cc1 44900357 AGEHWVAEXMYOSV-SFHVURJKSA-N 456.995 5.557 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 44903433 IMPGGKMXKVCUEH-HSZRJFAPSA-N 456.995 5.111 0 40 JKAB Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)c3cnn(-c4ccccc4)c3C)cc2Cl)n1 62564132 MKFSQBSBBCOLOY-GOSISDBHSA-N 476.968 5.099 0 40 JKAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3cc(F)cc(F)c3)c(=O)c12 67260346 AHPKCZJQQBEUJG-UHFFFAOYSA-N 470.888 5.463 0 40 JKAB Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)COc4ccc(C(C)(C)C)cc4)c(C)c3s2)n1 72228789 SENNFTSCZZFREN-UHFFFAOYSA-N 462.619 6.031 0 40 JKAB CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 100187140 LRTZCLWIYGGFAP-CDORBJOZSA-N 475.544 5.287 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@H](C)[C@@H]4C[C@@H]5CC[C@@H]4C5)cc3n2)s1 102004011 FMEAUWKTIKVAJF-KQTLUZQSSA-N 462.541 5.594 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1ccccc1Cl 102656496 CAIWQXLXXVXLQY-XRHLQHRESA-N 460.936 7.049 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc3ccccc23)C(=O)N1c1cccc(Cl)c1 102707289 MJOIKRDLSPNTGC-CCDWMCETSA-N 454.913 5.544 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(N(CC)CC)cc3)CC(O)=C2[C@@H]1c1ccco1 102794816 ULAXMDVHJOMESA-DFXYEROKSA-N 483.612 7.086 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103032003 CAXXVHLIZSJIPE-RWOOBULESA-N 459.011 5.095 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OC 106717868 KMEDDGTWYCJZKA-ODLFYWEKSA-N 452.359 6.027 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(Cl)c2Cl)cc(I)c1OCC 107643700 XEXKTSDPJJVACE-UHFFFAOYSA-N 480.129 5.648 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2cccc(C)c2)cc1OCc1ccccc1 107898800 JISKAKNSDGQNCF-UHFFFAOYSA-N 487.337 5.830 0 40 JKAB CC(C)c1oc(-c2ccc(Cl)cc2Cl)nc1CCC(=O)c1ccc(OC(C)(C)C(=O)O)cc1 117041099 AHKBZTVLVLACNP-UHFFFAOYSA-N 490.383 6.829 0 40 JKAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C 118918149 CYXPZJSOSYXEMC-SSBJBUNYSA-N 455.683 5.942 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 222784208 FZBGNNGHQJYWRU-JOCHJYFZSA-N 465.421 5.484 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 223136644 XQQWZDMWSOQVRY-UHFFFAOYSA-N 496.698 5.241 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 223190005 YPLMJLLYXJWJTL-VQTJNVASSA-N 487.482 5.837 0 40 JKAB C[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc2c(c1)CCC2 223196424 WNCUXLGWHAFUKN-XDBZFTIUSA-N 491.056 6.094 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1)c1ccc2c(c1)CCC2 223260904 PIZRCOKZHCYASV-INIZCTEOSA-N 499.057 5.293 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1C 223480503 FNHCGPZAMRYHRL-CUBQBAPOSA-N 486.656 5.545 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C)c(Cl)c2)o1 223740156 FEEITEYZAAFHBC-PKTZIBPZSA-N 469.994 5.229 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223912517 MZKFKHFGFWBNKJ-JWQCQUIFSA-N 484.581 5.283 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(CN2CCc3ccccc3C2)cc1 224010228 AHGYKWWGTWZFDP-UHFFFAOYSA-N 472.639 5.641 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 224028487 QYLFUEBRHSMSRE-DEOSSOPVSA-N 491.097 5.945 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)(C)C 224029729 RBHHQQBPEJCNQG-DEOSSOPVSA-N 468.638 5.095 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1 224085371 WJTUJZNZBIFFMP-FDJRJZQMSA-N 462.615 5.740 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)ccc1NC(=O)C(C)C 224111956 RTSINDUQMKJENB-CLJLJLNGSA-N 487.673 6.078 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(CC)cc3)o2)cc1 224348377 FCXJGTWVRAEULW-RRPNLBNLSA-N 469.610 6.480 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 224408123 FVMFBQWPZBJFOG-JOCHJYFZSA-N 477.432 5.547 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 224471853 BGIHIMZSLYHQJP-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccc(Cl)cc3)c2)cc1 224501881 CNQDYSOZFVOFPY-UHFFFAOYSA-N 453.922 5.747 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC2CCCC2)cc1 224521890 NGCXROXPAQSOID-RUZDIDTESA-N 489.487 6.355 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 224522037 VEORGBUHAOSFOY-RUZDIDTESA-N 497.466 6.091 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 224527246 LJCPSEDKPOUSEV-JOCHJYFZSA-N 465.396 5.541 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)c1 224546219 LDJFSUGNUXKCOG-BJKOFHAPSA-N 471.538 5.226 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 224616069 VUHBWRWMOCJDHG-HNNXBMFYSA-N 471.425 5.308 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 224738580 VBAPZBZOXAXWJN-NRFANRHFSA-N 453.385 5.255 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 224758069 SYTSLRGRBPCYQS-NDEPHWFRSA-N 480.608 5.383 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 224766569 SQKHYUZSBGAACY-VWLOTQADSA-N 483.439 5.701 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 224871031 YYWOATWPRGAKRW-UHFFFAOYSA-N 476.904 5.056 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 224873777 IHUZJONRRGIJNX-RUZDIDTESA-N 483.439 5.701 0 40 JKAB C[C@H](NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1)c1ccc(F)cc1 224948182 YCGROYFUITWHAG-HNNXBMFYSA-N 465.322 6.401 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 224965093 GHBQHMVXYGWYDK-HHHXNRCGSA-N 490.644 5.617 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c(I)c1 225022243 ABJNZCFRACXUHU-UHFFFAOYSA-N 475.713 5.736 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 225035287 KPPAXJBGWBSJOP-DEOSSOPVSA-N 457.014 5.284 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225166930 PDFIFXMAYFHYHV-IAGOWNOFSA-N 451.007 5.044 0 40 JKAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)C(c3ccccc3)c3ccccc3)cs2)cc1 225249916 RZLCSCCMEHGJNN-XIEYBQDHSA-N 499.661 6.601 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 225270220 UQKCYXGANNFVOH-HUUCEWRRSA-N 471.812 5.358 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 225315777 JXADQMDYGVYUSB-ROUUACIJSA-N 481.489 6.116 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 225360304 FRSBGMIMASENQC-VWLOTQADSA-N 485.455 6.413 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 225479893 AYDCYUKEIJCSIR-SIKLNZKXSA-N 489.454 5.167 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 225553105 IIHYPCFZVPWQPJ-QGZVFWFLSA-N 467.462 5.808 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)c1 225658676 LCALPHOBEUWIEQ-HXUWFJFHSA-N 461.071 5.380 0 40 JKAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1 225669492 AHJHJFZWEZLNSV-NRFANRHFSA-N 484.394 5.194 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 225670216 ZUJLKTHWYVSNEQ-JTSKRJEESA-N 481.489 6.198 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 225725028 GYUXFNPRZWVUIF-FQEVSTJZSA-N 487.482 5.695 0 40 JKAB COc1ccc(C2(NC(=S)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)CCCC2)cc1 225865695 XFERBRCPYDGNFJ-UHFFFAOYSA-N 486.681 6.980 0 40 JKAB Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4ccccc4Cn4ccnc4C)C3)n2)c1 257339796 ZDFJNLGLGPFEIJ-QHCPKHFHSA-N 467.573 5.150 0 40 JKAB Fc1ccccc1COc1ccc(Br)cc1CNc1ccc(Br)c(Cl)c1 408555021 FLCUGBHXGRSPNW-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(C)cc1 408581709 UBXBJLNOEMYECM-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1C 408587378 BQTNTQZVWDJUAN-NRFANRHFSA-N 477.413 5.139 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCc3ccc(S(=O)(=O)NC(C)C)cc3)ccc21 408598172 XORKBQXBASEQLT-UHFFFAOYSA-N 463.603 5.072 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3c(F)cccc3Cl)cc2)C(=O)N1c1ccc(Cl)cc1 408603438 QUJZNBPOTGGGNV-CIAFOILYSA-N 474.340 6.952 0 40 JKAB Fc1ccccc1COc1ccc(CNc2ccc(Cl)cc2Cl)cc1Br 408613575 YFHVMIPEKFOUMN-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB COc1cc(C(=O)Nc2cc(F)ccc2C)cc(I)c1OCc1ccccc1 408616871 AJXGQUNCIJOOFI-UHFFFAOYSA-N 491.300 5.579 0 40 JKAB COc1ccc(N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)cc1 408628654 ZNVXTKMJELEDBC-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1Cl 408665436 LVDNBPNXCZEVJV-UHFFFAOYSA-N 457.741 5.246 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(F)(F)F)cc3)c(C)c2)cc1C 408675124 SIMJTSDFAFQYKC-UHFFFAOYSA-N 492.519 5.449 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CCCC[C@H]2C1=O 408678836 DKXJQQKPBJLFOO-IYBDPMFKSA-N 465.764 5.379 0 40 JKAB CCOc1ccc(-n2nc(C(=O)NC3CCCCC3)nc2-c2ccc(Br)cc2)cc1 408692751 UINGCYAHZIIANN-UHFFFAOYSA-N 469.383 5.158 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccccc2)n1 408696584 CKLOHWBWIWPZRB-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3cccc(C)c3)n(-c3ccc(Br)cc3)n2)cc1 408697785 JKZSVJKDLRLGHI-UHFFFAOYSA-N 461.363 5.820 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(Br)cc2)c1 408699368 TVSZHLLGUKVWRB-UHFFFAOYSA-N 497.396 6.719 0 40 JKAB CCOc1c(Br)cc(Br)cc1CNc1ccc(Oc2ccccc2)cc1 409110711 YBDUPVFTAHCPID-UHFFFAOYSA-N 477.196 7.015 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccc(C)cc1 409115408 MKFHEODAFYGHIX-UHFFFAOYSA-N 487.381 6.498 0 40 JKAB CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccc(Br)cc23)C1=O 409129145 FMNPNVVACZQKHC-NDENLUEZSA-N 471.376 5.539 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C1=O 409167838 NYPWJFYDYBBHKC-FRKPEAEDSA-N 460.144 5.792 0 40 JKAB COc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1OC 409181016 YCCXLTLWYIXYHX-LJAQVGFWSA-N 464.565 6.378 0 40 JKAB CCCOc1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1 409184672 ZBPSHJFNZWXNHW-SSEXGKCCSA-N 462.593 7.150 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2CC)ccc1Cl 409211377 NOXNMFQQPHCSCP-UHFFFAOYSA-N 487.025 5.230 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O 409214758 YOVBLXNBVKSGGN-LSPPGFKNSA-N 475.566 5.797 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O 409215184 YARLMRLIPMFPIQ-DEDYPNTBSA-N 459.951 5.299 0 40 JKAB CC(C)(C)c1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(C(C)(C)C)c1O 409233354 FUDCWIGJDXOSHQ-UDWIEESQSA-N 484.593 5.801 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1C 409356732 GJPUVTGLFWSHHW-CQSZACIVSA-N 492.432 5.135 0 40 JKAB Cn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1 409357661 BQYUEQKJJRGFTD-UHFFFAOYSA-N 487.865 5.940 0 40 JKAB O=C(COc1ccc(CNc2cccc(Cl)c2)cc1Br)Nc1ccc(Cl)cc1 409378399 PCTWGVNJXBEJHG-UHFFFAOYSA-N 480.189 6.386 0 40 JKAB CC(C)n1c([C@@H]2CCCN2C(=O)C[C@H](c2ccc(Cl)cc2)n2cccc2)nc2ccccc21 604419515 HGVVCBFMAWNSKC-LOSJGSFVSA-N 461.009 6.415 0 40 JKAB CN1CCCCCCCN(C(=O)Cc2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583969 GTAKYURHGWSMMM-VPUSJEBWSA-N 462.634 5.484 0 40 JKAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCC3CCC3)Cc3ccccc31)N2Cc1ccccc1 643589447 SURIDEUHGPHVDO-WUFINQPMSA-N 473.661 5.385 0 40 JKAB O=C(c1ccc(Br)cc1)[C@H](Cn1cncn1)[C@@H](Sc1ccccc1)c1ccccc1 630089 CVCNPMAJRAVWTC-UPVQGACJSA-N 478.415 6.073 0 40 JKAB CCOC(=O)COc1c(OC)cc(Cl)cc1[C@@H]1Nc2ccccc2C(=O)N1c1ccccc1 679665 CVKVEIXLKAHZSW-XMMPIXPASA-N 466.921 5.062 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2ccccc2c1=O 779417 GUVVBQOQGMBKHG-UHFFFAOYSA-N 486.380 5.432 0 40 JKAB C[C@H]1CCCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 845251 SFUQDBQUORTYLG-LBPRGKRZSA-N 467.289 5.192 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 919283 OBBZXFKKAORNOT-BEFAXECRSA-N 462.472 5.695 0 40 JKAB COc1cc2cc(CN(Cc3ccc(C)cc3)C(=O)c3ccc(C)cc3)c(=O)[nH]c2cc1OC 1377553 DPVUGZKWKHFAPX-UHFFFAOYSA-N 456.542 5.005 0 40 JKAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)N2CCc2sccc2C)cc1 1442373 MRQPVODQSYZPAW-NRFANRHFSA-N 498.004 5.127 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1c1ccccc1)c1ccc(Br)cc1 1443989 ZSJGBXSGVTXCSJ-HXUWFJFHSA-N 465.372 5.229 0 40 JKAB aggregator Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(OC(F)F)cc2)N2CCN(C)CC2)c1C 1448843 UQVCOIANJQIJQW-OAQYLSRUSA-N 475.561 5.148 0 40 JKAB CC1(C)c2ccccc2N(Cc2ccc(Cl)cc2Cl)[C@@]12C=Nc1c(ccc3ccccc13)O2 2066538 NWPZPPMGDVGMSC-MUUNZHRXSA-N 473.403 7.936 0 40 JKAB CC(C)(C)c1ccc(CSc2nnc3c4ccccc4n(Cc4ccccc4Cl)c3n2)cc1 2074009 IOEANUWMIKFGGN-UHFFFAOYSA-N 473.045 7.271 0 40 JKAB CCCCCCOc1ccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1 2253632 SXVORVZLUMCWBP-UHFFFAOYSA-N 452.602 6.785 0 40 JKAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(OC)cc1 2265379 KLMGWPQWMVIRIL-IEWVHIKDSA-N 452.535 6.292 0 40 JKAB O=C(Nc1ccc(-c2nc3cc(NC(=O)c4cccs4)ccc3o2)c(O)c1)c1cccs1 2284900 ZMHYUMINJWPJNH-UHFFFAOYSA-N 461.524 5.828 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2Cl)n(-c2ccccc2C)c2nc3ccccc3nc12 2366713 NJGBYWOUYPEUOH-UHFFFAOYSA-N 484.943 5.965 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2cccc(C)c2)cc1 2442726 CEVRHBSSZCPNHE-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccccc1 2445111 YXZHIVZUYYNLPR-UHFFFAOYSA-N 458.587 5.545 0 40 JKAB O=P(Nc1cccc(Br)c1)(Oc1ccccc1Cl)Oc1ccccc1Cl 2594761 YWQZQSBKGPUKJS-UHFFFAOYSA-N 473.090 7.434 0 40 JKAB Cc1ccccc1N1C(=O)c2ccccc2C(Cc2c(C)noc2C)(Cc2c(C)noc2C)C1=O 3360564 JNXIBZRKKAAEFF-UHFFFAOYSA-N 469.541 5.115 0 40 JKAB CC[C@H](C)c1ccc(-c2cc(C(=O)OCC(=O)c3c[nH]c4ccccc34)c3ccccc3n2)cc1 3379526 XPBGURXVWZGWFR-IBGZPJMESA-N 462.549 6.936 0 40 JKAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4cccc(Br)c4)c(=O)n3n2)cc1 3649146 XWFIMFFOYTWLJL-HKWRFOASSA-N 484.419 5.087 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(OC)c4)cc3n2)cc1 8437798 KLEVFAAKDXKMKS-UHFFFAOYSA-N 473.602 5.207 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2cccc(F)c2)cc1 8595646 NCYZGJXGIQSDEZ-RUZDIDTESA-N 455.489 5.451 0 40 JKAB aggregator CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3cc(F)ccc3F)c2=O)cc1 8757019 CWXLNHIHHBEJFV-UHFFFAOYSA-N 477.511 5.102 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1F)c1cccc(Cl)c1 8810273 SYBZXVXOOWLAAQ-UHFFFAOYSA-N 486.996 5.375 0 40 JKAB COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3s2)c1OC 8830465 VMICWTBYGBKWJX-SFHVURJKSA-N 495.651 5.845 0 40 JKAB Cc1c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cccc1C(=O)O 8833101 OYEFCADSAVKHBE-JXMROGBWSA-N 475.353 5.786 0 40 JKAB COc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)cc3)nc2c1 8835296 PIMLQWKJMPMJRP-UHFFFAOYSA-N 479.561 6.297 0 40 JKAB Oc1cc(Br)ccc1-c1nc2sc(-c3ccc(Br)cc3O)nc2s1 8893371 LUOZRVKSOMJVBN-UHFFFAOYSA-N 484.194 6.023 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1cc(Cl)ccc1Cl 9057270 GLWTZVPJKHOGCH-UHFFFAOYSA-N 459.152 5.537 0 40 JKAB Cc1cc(Br)ccc1NC(=S)NC(=O)c1ccc(OCc2ccccc2)cc1 9064625 SXRGGMFRZFZMLU-UHFFFAOYSA-N 455.377 5.463 0 40 JKAB Nc1c(C(=O)Nc2ccccc2Cl)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 9108632 NGAGLFVKEJKYRE-UHFFFAOYSA-N 453.898 6.532 0 40 JKAB CCCCOC(=O)c1cc(-c2cc(C(=O)OCCCC)c3c(C)cccc3n2)nc2ccc(C)cc12 9144869 UPZQBFGTLXIONQ-UHFFFAOYSA-N 484.596 6.981 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1cc2ccccc2o1 9192668 LJRDWXXJXPMYJC-XNTDXEJSSA-N 451.526 5.047 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccccc2Cl)cc1 9307438 GEYWDTYAUNBNJL-UHFFFAOYSA-N 478.961 5.356 0 40 JKAB Cc1nc2c(-c3ccccc3)c(C)nn2c(N2CCC(Cc3ccccc3)CC2)c1Cc1ccccc1 9344794 YMRKIWVIFACVOA-UHFFFAOYSA-N 486.663 7.063 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4cccs4)nc13)O2 9446625 SFKABSGMWFMLNS-HXUWFJFHSA-N 497.971 5.681 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCC[C@H]2c2nc3ccccc3s2)cs1 9493271 QHSQVHVGEJNMDE-ARKBFRDHSA-N 474.611 5.814 0 40 JKAB C[C@H](Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N[C@@H]1CCCc2ccccc21 9508154 QWNDTOJCDULSPK-MGPUTAFESA-N 461.612 5.326 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)o1 9516321 PDGKDICGJGWQGE-MSOLQXFVSA-N 477.561 5.985 0 40 JKAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccccc12 9518394 QJAAAQGBPLNLSI-UXBLZVDNSA-N 462.408 5.344 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)N[C@H](c1ccc(F)cc1)c1cccs1 9589192 PLUAYHLONINNBR-ZEQKJWHPSA-N 458.558 5.654 0 40 JKAB O=c1[nH]c(CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)nc2ccsc12 9662846 DMBAQGUEJHYBNE-UHFFFAOYSA-N 472.517 5.694 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)c2C)cc1 9712541 LGIZKGPISRWFSM-UHFFFAOYSA-N 472.618 5.046 0 40 JKAB CCOc1ccc(NC(=O)c2oc3c(Cl)cccc3c2C)cc1S(=O)(=O)N(CC)CC 9823317 QGUHTJXAJCLCKZ-UHFFFAOYSA-N 464.971 5.076 0 40 JKAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CSCc1cc(C(C)=O)ccc1OC 9882807 SPJVTYMYFFRHGV-UHFFFAOYSA-N 455.498 5.577 0 40 JKAB O=C(O)c1cc(NCc2cccc(OCc3ccc(Cl)cc3)c2)ccc1N1CCOCC1 9892671 POOAGQYZKZHGRQ-UHFFFAOYSA-N 452.938 5.066 0 40 JKAB Cc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCN(c4ccccc4)CC3)c2c1 9969342 WKUPUFWOKZDQNN-UHFFFAOYSA-N 478.017 5.356 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC 9973154 GSPSXRKQXAXBHR-GFQQVXNGSA-N 479.385 5.011 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccc2ccccc2c1 10059236 ZMISVDCOGBMEDA-MHZLTWQESA-N 476.359 6.154 0 40 JKAB CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)Cc1ccc(-c2ccccc2)cc1 10245850 MDGHEZNQBCZRBS-UHFFFAOYSA-N 490.559 6.932 0 40 JKAB O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1cccc(Br)c1 12376428 SWRWDOQVUUXILD-UHFFFAOYSA-N 461.363 5.067 0 40 JKAB CCOC(=O)c1cc(Oc2ncnc3scc(-c4ccc(C)cc4)c23)cc(C(=O)OCC)c1 12624919 AJFCHXANUWUJAB-UHFFFAOYSA-N 462.527 5.812 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@H](C(C)(C)C)C2 12625771 PDFHRKNATJKENA-MAUQACMESA-N 479.661 6.547 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)o1 12749210 ROQOBYJZMIOEMA-XMMPIXPASA-N 469.994 5.288 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3cccnc3)n2-c2ccccc2C)cc1 12774582 CBPZQOQPGNXSSW-LJQANCHMSA-N 485.613 5.740 0 40 JKAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1 12992023 GSUOIKDZHJKELF-GFCCVEGCSA-N 451.379 5.191 0 40 JKAB COc1ccc2c(Cl)c(C(=O)OCC(=O)c3cc(C)n(-c4nccs4)c3C)sc2c1Cl 13017585 AXXZBVYWQHRGSI-UHFFFAOYSA-N 495.409 6.120 0 40 JKAB S=c1oc(-c2cc(-c3ccccn3)nc3ccccc23)nn1CN1CCC[C@@H]1c1cccs1 13070092 QWTRKENBGNAVPO-JOCHJYFZSA-N 471.611 6.339 0 40 JKAB Cc1ccc(NC(=O)COC(=O)[C@](C)(Cc2nc3ccccc3s2)c2ccccc2)cc1C 13150392 QOOSNAARNHZERT-HHHXNRCGSA-N 458.583 5.595 0 40 JKAB CCOc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(C)o1 13497634 ZEXQYDSMFJZBDX-VWLOTQADSA-N 466.603 5.424 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500511 KUEJBXAQRSMZIY-NDEPHWFRSA-N 498.675 5.770 0 40 JKAB CCOc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 13502611 MPIIWUJORFRLNL-UHFFFAOYSA-N 490.629 5.356 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)c3ccccc3Cl)cnc2n1Cc1cccc(Cl)c1 13509812 MMYGATZAKZOPBZ-UHFFFAOYSA-N 467.400 6.690 0 40 JKAB CCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1cc(C(C)=O)ccc1OCC 13522568 AHCKBKJHZONGED-VWLOTQADSA-N 469.585 5.957 0 40 JKAB Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5cccc(C)c5C)CC4)n3n2)cc1 13562698 ZQMJCBDVIMLABO-UHFFFAOYSA-N 473.624 6.315 0 40 JKAB COc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(Br)cc3)[nH]2)cc1Br 13583698 PHWKFOMPLBJECA-UHFFFAOYSA-N 484.191 6.944 0 40 JKAB CC[C@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714094 INPGQIKVFDCHMJ-XMMPIXPASA-N 471.022 5.114 0 40 JKAB Cc1ccc(-c2nn(Cc3ccc(Cl)cc3Cl)c(-c3ccc(C)cc3)c2Br)cc1 13960586 ZTETTYRTECOFRW-UHFFFAOYSA-N 486.240 7.952 0 40 JKAB COc1cc(CSc2nnc(C3CC3)n2Cc2ccccc2)c(OC)cc1Br 14023050 CQBNTFGWNFRCAM-UHFFFAOYSA-N 460.397 5.276 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c1C 14068962 XVTSCIYKNIENDG-KRWDZBQOSA-N 456.612 5.644 0 40 JKAB CC(C)Cn1c(S[C@H](C(=O)N(C)C)c2ccccc2)nnc1-c1ccc(Cl)cc1Cl 14246797 MYOOBUDNDUFQOS-IBGZPJMESA-N 463.434 5.830 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)sc2c1CCC2 14274196 UIKMPFSHGLVPMU-UHFFFAOYSA-N 480.611 5.119 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)c(F)c1F 14274921 ZZILUQGGBQALPM-UHFFFAOYSA-N 491.491 5.655 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc2c(c1)OCCO2 14275382 VWCVVFHBUAXWFH-UHFFFAOYSA-N 481.986 5.515 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2ccc(Cl)cc2Cl)o1 14276271 LMPMLKDMBHWHCU-UHFFFAOYSA-N 476.385 5.217 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1Cl 14291246 HXCBOMHJISVWPW-UHFFFAOYSA-N 498.410 5.525 0 40 JKAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(C2CCCCC2)cc1 14291377 KHJSCTSSJFNBSJ-UHFFFAOYSA-N 477.590 5.235 0 40 JKAB O=C(OCc1cc(Br)cc2c1O[C@@H](c1ccccc1)OC2)c1cc(Cl)ccc1Cl 14360638 YCQQWTJNBYHRJD-QFIPXVFZSA-N 494.168 6.721 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(-c4nc5cccnc5o4)ccc3C)o2)cc1Cl 16347305 CGNDOBJSSGRSCO-ZRDIBKRKSA-N 469.928 7.072 0 40 JKAB Cc1ccccc1-n1c(COc2ccc(Cl)cc2)nn(CC(=O)Nc2ccc(Cl)cc2)c1=S 16769315 PZVJEMHOKNSNCI-UHFFFAOYSA-N 499.423 6.236 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccccc3Cl)nnc2-c2cccc(Cl)c2)cc1 16789215 IPPFFUNBWQUMCO-UHFFFAOYSA-N 454.382 6.525 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(-c3ccccc3)csc2c1=O 16845220 GTUBFXYJTVYNGS-UHFFFAOYSA-N 489.544 5.895 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 16849627 BYNXMXUWRSRFAN-QGZVFWFLSA-N 451.364 5.453 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccc(C)cc2)cc1 20239517 JCHIQGWBFVJVIZ-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccccc1SCC)S(=O)(=O)c1ccc(C)cc1 20487171 ZUZSNVVOGNPXAP-UHFFFAOYSA-N 484.643 5.340 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccccc1 20494776 QAARFRNHFMRVIU-GDLZYMKVSA-N 498.648 6.240 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(C)c(C)c3)c3ccccc32)c(C)c1 20574163 TUGTUDSSMHDTOP-GDLZYMKVSA-N 499.636 5.147 0 40 JKAB CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc2s1 20859384 VBHYLDAXWGCNBT-UHFFFAOYSA-N 466.538 5.025 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)n1 21168868 DFYJCZRAXHRXRW-UHFFFAOYSA-N 470.558 5.379 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2cc(C)ccc2NC(=O)c2ccccc2)c(O)n1 21882769 YEMFBHCILXZZEX-UHFFFAOYSA-N 499.596 5.098 0 40 JKAB CS(=O)(=O)N(CC(=O)N[C@H]1CCCc2ccccc21)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 22367066 FRGOQAJQXPQDCF-ZIDAKKETSA-N 492.685 5.114 0 40 JKAB Clc1ccc(-c2nc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)cs2)cc1 23989492 IZHCCJAUDGCSLH-UHFFFAOYSA-N 481.071 7.124 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1C(=O)N1CCCCC1 26116569 NDJLOHZWYXRHKU-UHFFFAOYSA-N 498.695 5.987 0 40 JKAB CCCCc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3OC)CC2=O)cc1 27789007 KBMSYUCOQNMXMG-QHCPKHFHSA-N 483.612 5.987 0 40 JKAB Cc1cc2oc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCCCC3)cc(=O)c2cc1Cl 28402824 PSRNDSJFNMWOBL-HSZRJFAPSA-N 481.036 6.009 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccccc1 30853261 SLHGZUVHGWIZJL-NRFANRHFSA-N 491.440 5.841 0 40 JKAB CCN(CC)[P@]1(=Nc2cccc(C(F)(F)F)c2)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C 32693760 NRNWXEVVBOYDLB-ICXUVVTQSA-N 489.526 7.280 0 40 JKAB COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)Nc2nc3ccc4ccccc4c3s2)CC1 32824743 XSVZMCJIIYYJAA-UHFFFAOYSA-N 479.989 5.602 0 40 JKAB CCOc1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccc(C)cc2n1 33026536 YEXNKZXXOVGLIJ-UHFFFAOYSA-N 460.559 5.338 0 40 JKAB O=C(O)c1cccc(-c2ccc(/C=c3\sc4nc(-c5ccccc5)c(-c5ccccc5)n4c3=O)o2)c1 33481032 BTNMBHJNDCNHIP-ULJHMMPZSA-N 490.540 5.596 0 40 JKAB COc1cc2c(cc1NC(=O)CSc1nnc3sc4ccccc4n13)oc1ccccc12 33519365 LJRBJRPQKAWWEB-UHFFFAOYSA-N 460.540 5.583 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2Cl)cc1 33738223 WWLCNHOYHOXHCP-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)N2C(=N1)SC[C@]2(O)N(c1ccccc1)C(C)C 35005980 AECAFTBYXLTOEZ-WNJJXGMVSA-N 498.652 5.620 0 40 JKAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)SC1=S 35039254 AOCQGXQZNHQYMP-JZQBQCRLSA-N 476.019 5.764 0 40 JKAB C[C@@H]1CCCC[C@H]1NC[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 35075092 ABGJQFSDZULDCZ-YIHZDXAJSA-N 488.675 7.658 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(NC[C@@H](c4ccco4)N(C)C)ncnc32)cc1 35681704 RUWFLAIMASREMT-DEOSSOPVSA-N 467.573 5.794 0 40 JKAB Cc1ccc([C@H](NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc2)cc1 36067613 TWRNWRSVCIWODE-YADARESESA-N 471.022 5.017 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc(C)cc1 44883886 WXEYPPYXNJRFPL-RPLLCQBOSA-N 479.045 6.304 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NC5CCCCCCC5)C4)nc23)cc1 49421267 UDVMXXLBKNDEBR-HXUWFJFHSA-N 478.662 5.406 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1ccc(Cl)cc1F 57425449 XHGVENIJWUWDRQ-UHFFFAOYSA-N 459.955 5.030 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)n2C)c1C 59176311 CNWICBOTUYJPLI-UHFFFAOYSA-N 489.439 5.121 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1cc2ccccc2o1 64450263 KRKSOCNAKUIVQR-UHFFFAOYSA-N 471.380 5.513 0 40 JKAB CCN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 72100674 VHSDXJSYSXGUDL-FQEVSTJZSA-N 455.510 5.071 0 40 JKAB CSc1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCC/C=C/4)cc1 79191864 QCSIKCTWVCXWFQ-YXPIPHOMSA-N 494.609 6.037 0 40 JKAB O=C(NC(=S)Nc1cc(C(=O)O)c(Cl)cc1Cl)c1cccc(OCc2ccccc2)c1 85342919 AWJZQQOCVQXSKP-UHFFFAOYSA-N 475.353 5.397 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cn[nH]c5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 95949910 VZTPGUKTGYGPEQ-QROXQBBHSA-N 492.748 7.398 0 40 JKAB COCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 100408803 CLBXEIKJMFXLKR-LPPYWYEESA-N 495.623 5.612 0 40 JKAB CC[C@H](C)c1ccc([C@@H](C)NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 102444358 ZYNNNDGUBJAXQM-ZPWYYKBNSA-N 485.470 5.727 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2 103140763 KVJHKLRGKXGQEV-MNDPQUGUSA-N 480.520 5.231 0 40 JKAB Cc1ccc(COc2ccc(/C=C3\SC(=O)N(CCOc4ccc(C)cc4)C3=O)cc2)cc1 106783775 DVUSATKBKJDGLD-UQQQWYQISA-N 459.567 5.998 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2ccc(Cl)cc2)c1 108263512 WGOHPYJNXYIRPN-JOCHJYFZSA-N 483.977 5.125 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cc(Br)cc(C)c4OC)c3)nn12 109033250 XGEUEGMYMFVASZ-UHFFFAOYSA-N 486.395 5.055 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)[C@@H]3C(=O)C[C@H]2C1 118924724 GXAQRLICWHEFJU-SGQUYKAQSA-N 470.694 6.419 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118932465 OASNGRIZNZQEAH-JYVSYNMJSA-N 490.772 9.253 0 40 JKAB CSc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 138451188 XMMJJADJTGPUAI-NLZIUFDSSA-N 472.660 5.102 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O)c1ccc(C)cc1 216325432 XNMJIUTZDYIFDF-ATVSQVCMSA-N 494.701 5.496 0 40 JKAB CCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)N[C@H](C)CC)cc1OCC 222611488 PFCVSLZRFYRHGM-RCZVLFRGSA-N 482.665 5.181 0 40 JKAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 222941124 RKZWFRPJJYMQTE-NHCUHLMSSA-N 455.967 5.322 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)cc1 223042085 ILXMJBANAFMNCH-UHFFFAOYSA-N 475.035 5.200 0 40 JKAB O=C(NCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223066456 QHVISENTKOAMCJ-PMERELPUSA-N 476.620 5.576 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223283980 OFIFWMMLNCWFAT-HHHXNRCGSA-N 493.047 5.448 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccco1 223356856 IISARGGMMZCVCQ-FGZHOGPDSA-N 479.403 5.401 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223360726 MWAUJQIVEYUETI-OAQYLSRUSA-N 465.421 5.223 0 40 JKAB COc1ccc(CN(C(=O)C(C)C)[C@@H](C(=O)NCc2ccccc2Cl)c2ccccc2)cc1 223554813 SREIVXZIJHJPGJ-RUZDIDTESA-N 464.993 5.391 0 40 JKAB Cc1cc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)ccc1Br 223868892 JHAZSVBKLRPMQZ-UHFFFAOYSA-N 487.375 5.062 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 224061161 IIMOZXVJLRQVFQ-UHFFFAOYSA-N 489.572 5.030 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 224241928 JYCJFJYDYJLWMC-QFIPXVFZSA-N 477.432 5.547 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 224321215 HVESUVOYMXDNMB-VWLOTQADSA-N 497.466 6.091 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1COCc1ccccc1 224357089 IVRBMZBIEJKRJC-UHFFFAOYSA-N 485.967 6.549 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c1 224376673 CQAKYILCAOZLMA-KAYWLYCHSA-N 468.626 6.181 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 224436343 BMISAPPMZWHYJN-XMMPIXPASA-N 491.459 5.855 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3cccc(Cl)c3)c2)cc1 224490992 HKPOPJZODPMRQR-UHFFFAOYSA-N 453.922 5.747 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1COc1cccc(Cl)c1 224495342 DPYGQIFYUZIBMV-UHFFFAOYSA-N 495.984 6.571 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 224632090 HYAQRLJSISRGKZ-QHCPKHFHSA-N 461.071 5.461 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1 224643611 AWRGOFMBPUKPHL-LJQANCHMSA-N 459.055 5.358 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1 224676797 YHJJNRJJTYYKBO-INIZCTEOSA-N 497.886 5.278 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224782773 KHUMXVWWUWSSAL-GDLZYMKVSA-N 498.667 5.690 0 40 JKAB COc1ccc(N(Cc2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 224785507 YLNCPSOQGUNKHJ-UHFFFAOYSA-N 481.058 5.259 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 224847889 WNZRBQBUKXRRCA-RUZDIDTESA-N 481.061 5.597 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224863334 ZRRVORYIPYXSDX-WJOKGBTCSA-N 496.695 6.189 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)ccc2Cl)cc1C 224954811 KTEOLHHTGORZBX-UHFFFAOYSA-N 498.048 6.000 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225270354 TVSXTVKQZVGSKT-GDLZYMKVSA-N 498.667 5.771 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 225306086 KHANSHIVDCCNOK-NRFANRHFSA-N 451.394 5.014 0 40 JKAB C[C@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1 225551467 VSYWOMYMCQTMQR-QFIPXVFZSA-N 469.069 6.824 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(-c2ccccc2)c1)Nc1ccc(F)cc1 225602622 KTDBPBJXCQGXIB-IZZNHLLZSA-N 485.588 5.013 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225624444 JOIGDKASYIHYAF-GOSISDBHSA-N 477.476 6.165 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)c1 225627592 UMDSHSQGMQWLJR-LOSJGSFVSA-N 475.662 5.256 0 40 JKAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc21 225708091 DGFQOAJBYUMZSY-UHFFFAOYSA-N 450.891 5.117 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 225739352 VHILBXVBDMKXEL-SANMLTNESA-N 463.021 5.295 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225758921 BJSMFWSJNVHYMB-MUUNZHRXSA-N 491.075 5.993 0 40 JKAB O=C(C[C@H]1CN(C(=O)c2ccccc2Cl)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1 257245893 IRNRJXROXPPHCX-MBSDFSHPSA-N 475.416 5.306 0 40 JKAB CN1C(=O)CCCC[C@]12CN(C(=O)C(c1ccccc1)c1ccccc1)C[C@H]2c1ccc(F)cc1 257249341 JHUJXDBTCUMZNM-FREGXXQWSA-N 470.588 5.355 0 40 JKAB O=C(N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1)C1(c2ccccc2F)CCOCC1 257301901 SALOOKMLZZJRTQ-QHCPKHFHSA-N 465.956 5.348 0 40 JKAB COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccccc1Cl 408557825 OZNFMOUHLSABTR-HSZRJFAPSA-N 460.382 6.360 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(C)cccc2CC)cc1NC(=O)c1ccc(Cl)cc1 408558198 PUSYCNZGCPQEPI-UHFFFAOYSA-N 472.994 5.663 0 40 JKAB Cc1cc(C)c(NC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3C)cc3cc(Cl)ccc32)c(C)c1 408579765 OVQVHUHLNLPGPZ-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc(Br)ccc1OCc1ccccc1 408586253 MHBJMJDIEHUCPI-UHFFFAOYSA-N 451.147 6.587 0 40 JKAB O=C(COC(=O)c1cc(Cl)ccc1OCc1ccccc1)c1ccc(-c2ccccc2)cc1 408587719 TZZKKBUSPJPPBN-UHFFFAOYSA-N 456.925 6.626 0 40 JKAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 408660177 WKLSUSQJCLDLMA-SNRMKQJTSA-N 487.383 5.106 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3C)cc2)cc1C 408666266 GYMPPLYZKWNJJU-UHFFFAOYSA-N 460.530 5.305 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2cccc(C)c2C)nc1-c1ccc(Br)cc1 408697783 JKRWFRAZEHWAPT-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB CCOc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2cccc(Cl)c2)cc1 408699530 XPNIRJOMAZOLFM-UHFFFAOYSA-N 496.350 5.680 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc(C)c1Cl 408706274 ZAMABBDDGRSYKJ-IBGZPJMESA-N 450.966 5.335 0 40 JKAB CSc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1 409004899 FZAHRQHIAWISRU-UHFFFAOYSA-N 497.480 5.133 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 409014659 NPEDMFZBGHCFQS-UHFFFAOYSA-N 482.787 5.412 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 409075726 ZQJPDSJGGHWVMX-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)c2ccccc21 409119335 WGIQONMHZHNKCI-HMAPJEAMSA-N 482.407 7.268 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1 409121253 XOIDOGNMJGGSRU-UHFFFAOYSA-N 466.969 6.074 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(I)c1OC 409121700 ZLAWTCPEAUOXCD-UHFFFAOYSA-N 475.326 6.103 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409174316 RUWLZSREBQDSAH-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)CC1 409175742 BNPNYKOOZUDQGR-UXXUOJDYSA-N 458.602 5.398 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1ccc(F)cc1 409184458 XFYFAAJJQMPOCW-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C1=O 409198983 AOHKOODKSCLJCZ-LFVJCYFKSA-N 475.566 5.798 0 40 JKAB O=C1N/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)N1Cc1ccccc1 409207120 PIZZVEFKINRFPS-WSDLNYQXSA-N 453.325 5.665 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccccc3C)cc2Br)cc1Cl 409258443 UCRBYCUEBYOKQL-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2)nnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C 409343868 IBZCDQXZMNCBTH-LJQANCHMSA-N 497.879 6.678 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(C)ccc1C)c1ccc(C)c(C)c1 409389120 MEDWQSQYHRFJKU-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB COc1ccc(C(=O)n2nc(Nc3ccc(Cl)cc3)cc2Nc2ccc(Cl)cc2)cc1 575443074 OFTDAMVGQYLINX-UHFFFAOYSA-N 453.329 6.374 0 40 JKAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)C1(c2ccc(F)cc2)CCCC1 643567455 ZWACUZQJJMXUCQ-RUZDIDTESA-N 480.624 5.436 0 40 JKAB COc1cccc(NC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCC2)CCCCCO3)c1 643580558 WIKVSTPVRBLRIB-UHFFFAOYSA-N 484.640 6.456 0 40 JKAB Cc1ccc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)COc2ccccc2)cc1 643583484 DJUDRMKWJZRWBC-UHFFFAOYSA-N 499.655 5.391 0 40 JKAB Cc1nccn1[C@H]1C[C@H]2CN(Cc3ccc(F)c(Cl)c3)C[C@H]2C[C@@H]1Oc1ccccc1F 2332242548 RUOBCSRRWYDDRG-IMVQFDEQSA-N 457.952 5.654 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)Nc1ccccc1 837664 WNAYUKZAGQYCCO-UHFFFAOYSA-N 453.976 5.933 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c2c1 913794 RJIWDUHJCWKISI-UHFFFAOYSA-N 492.544 5.308 0 40 JKAB CC1(C)Cc2c(sc3nc(SCC(=O)N(c4ccccc4)c4ccccc4)nc(N)c23)CO1 1299724 OQUGBPMAPXCJQL-UHFFFAOYSA-N 476.627 5.582 0 40 JKAB Cc1ccccc1[C@H](C(=O)NCc1ccccc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2 1331596 JEANDMJHKKFYDK-MUUNZHRXSA-N 498.604 5.419 0 40 JKAB CCc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2cccc(OC)c2)cc1 1333036 VICIIUFLYOZRTD-SANMLTNESA-N 484.531 5.214 0 40 JKAB CCc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1 1333068 WEZYHVQNYZSJAA-SANMLTNESA-N 468.532 5.201 0 40 JKAB CC(C)N(C(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)C[C@@H](C)CC4)C(C)C 1339680 VKIYPARZXWSBLC-AWEZNQCLSA-N 457.669 5.079 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4cccc5ccccc45)n(-c4ccccc4)c(=O)c23)CO1 1798863 NGQBGYFOEUJVKR-UHFFFAOYSA-N 484.646 6.744 0 40 JKAB O=C(Nc1ccc(F)cc1)c1cc(-c2ccc(-c3cc(Cl)ccc3Cl)o2)nc2ccccc12 1890034 KOODMBYETUCHQM-UHFFFAOYSA-N 477.322 7.860 0 40 JKAB COC(=O)C(Sc1ccc(OC(=O)c2ccccc2)cc1C)(C(F)(F)F)C(F)(F)F 2360195 UFHFLHVMUXZEMT-UHFFFAOYSA-N 452.372 5.343 0 40 JKAB CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CC(c1ccccc1)c1ccccc1 2363710 ADTLXSBDPMAFLA-UHFFFAOYSA-N 491.385 6.268 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2c(C(C)C)cccc2C(C)C)cc1 2406396 KNFMVEIDEYLBKH-UHFFFAOYSA-N 456.586 6.398 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1 2407093 HFDMKFXIABCIDY-LJQANCHMSA-N 467.934 5.145 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)cc1OC 2412174 OIEMHKIWCZUXLO-VWLOTQADSA-N 489.955 5.560 0 40 JKAB CCSc1nc(N2CCC(Cc3ccccc3)CC2)c2c3c(sc2n1)COC(C)(C)C3 2424368 SZMQSSFMBKUWKG-UHFFFAOYSA-N 453.677 6.114 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)Cc2cc(C)ccc2O3)cc1 2716015 DRICHMVWTYTLQX-UHFFFAOYSA-N 483.593 6.278 0 40 JKAB CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Sc3cccc(C(F)(F)F)c3)cc2)c(Cl)c1 3111104 TXNSEQSICMUUMG-UHFFFAOYSA-N 485.936 6.166 0 40 JKAB NC(=O)c1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)sc2c1CCCC2 3229604 YPRVMSSLMDKQDO-FOCLMDBBSA-N 468.582 5.230 0 40 JKAB O=c1cc(-c2ccccc2)c2ccc(OCc3ccccc3F)c(OCc3ccccc3F)c2o1 3256010 OONNZYVIQSQMBX-UHFFFAOYSA-N 470.471 6.896 0 40 JKAB Cc1oc2cc(OCC(=O)Nc3ccc(F)cc3F)ccc2c(=O)c1Oc1ccccc1F 3273145 OKPRXQBSOAXZRW-UHFFFAOYSA-N 455.388 5.329 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCCCC4)cc3)nc3ccccc3c2=O)cc1 3303464 MYWPRMCCRMZNOS-UHFFFAOYSA-N 484.625 5.415 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c1 3376712 XGORVEUIMXWGRE-UHFFFAOYSA-N 495.004 5.395 0 40 JKAB CC[C@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C(C)C)C(C)C)nnc23)cc1 3565241 CMTFADPSLAZJDC-IBGZPJMESA-N 491.661 5.284 0 40 JKAB O=c1cc(CSc2nnc(-c3cccs3)n2-c2ccccc2)nc2ccc(Br)cn12 3620817 JXBQJWYWZGZKCJ-UHFFFAOYSA-N 496.415 5.059 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1)c1ccc(Cl)cc1 3665326 CAJBRVBJMPNART-UHFFFAOYSA-N 489.847 7.257 0 40 JKAB CC1(C)c2ccccc2C(C)(C)c2c1oc(=O)c1c3c(oc(=O)c21)C(C)(C)[C@@H]1C=CC=C[C@@H]1C3(C)C 3852215 FNXJLMINFPJOIP-PKOBYXMFSA-N 482.620 6.639 0 40 JKAB biogenic CCOC(=O)C1=C[C@]2(c3ccccc3)C[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1 4945879 PFFSDTJYAYUIRM-NOCHOARKSA-N 468.596 7.380 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2-c2ccccc2)cc1 6245447 IMJVAWUVMAHFBQ-UHFFFAOYSA-N 497.546 5.937 0 40 JKAB CCCc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2Cl)cc1 6510951 HVIPVMWWQYRYFJ-UHFFFAOYSA-N 488.031 6.702 0 40 JKAB CCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C)o2)[C@H]2CCS(=O)(=O)C2)cc1Cl 8611875 IWISXHFZBNEWIG-KRWDZBQOSA-N 488.433 5.293 0 40 JKAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c2c1 8751655 AWPQVDASUYJVTK-UHFFFAOYSA-N 455.602 5.465 0 40 JKAB COc1ccc(OCCCCn2c([C@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1 8754977 JKFBPBLSHZPODE-FQEVSTJZSA-N 490.003 6.078 0 40 JKAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810471 GYTDPPALOHODFK-MRXNPFEDSA-N 460.958 5.031 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(NC(=O)C(C)C)cc3)o2)cc1Cl 8831411 CBIBEFDBIUSUBW-UHFFFAOYSA-N 455.967 5.630 0 40 JKAB CC(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1 8832574 KIDXBGSHPWQNEI-UHFFFAOYSA-N 461.993 5.678 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)Nc3cc(C)ccc3C)nn2)s1 8875852 QLQVDAHYVHXBAV-UHFFFAOYSA-N 476.627 5.932 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1sc2cc(Cl)ccc2c1Cl 8895357 JQKYCLMIODHASA-UHFFFAOYSA-N 494.650 6.751 0 40 JKAB Cc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H](c2ccco2)N2CCCC2)cc1 8917523 IDHKUXPOUZNTLL-OFVILXPXSA-N 454.526 5.077 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C 8926611 SPSOIBFZEBHONA-UHFFFAOYSA-N 496.894 6.020 0 40 JKAB CN(Cc1ccc(F)cc1)C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 9053863 QXQXLLQYDJKUPY-UHFFFAOYSA-N 458.990 5.603 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccc(Cl)cc3)nc(SCc3ccc(Cl)cc3)c1C2 9116340 KHAPHWSCDXEACU-UHFFFAOYSA-N 496.419 6.635 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)COCc3nc4ccccc4s3)ccc2C)c(C)c1 9220128 MWUWEBCSIIOBMF-UHFFFAOYSA-N 495.626 5.178 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)cc1 9238059 UFSFTIVHBXLXQB-NHCUHLMSSA-N 461.978 5.305 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(Br)cc2)c1 9281847 VOZXUCNRPKOFDN-QFIPXVFZSA-N 475.342 5.626 0 40 JKAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C 9304905 QPQIPWIECDUPNU-UHFFFAOYSA-N 489.439 5.008 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2cccc(OC)c2)cc1 9308173 HRRSIAUNZHUSOF-UHFFFAOYSA-N 482.403 6.006 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 9355571 NMUIIJGSBOWBFG-LDLUVENISA-N 497.425 8.448 0 40 JKAB COc1ccc([C@H](NC(=O)CSc2nnc(C)n2C2CCCCC2)c2ccccc2)cc1 9365994 WETSCKDPMJHNQI-XMMPIXPASA-N 450.608 5.098 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)cc3N2)cc1OC 9410747 VLVLQFPYCSRKJP-HTAPYJJXSA-N 486.494 5.154 0 40 JKAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccccc1C 9461615 XIOOYQNARJQMLG-XKZIYDEJSA-N 462.958 5.006 0 40 JKAB COc1ccccc1[C@@H](Nc1ccccc1)[P@](=O)(OC1CCCCC1)c1ccc(N(C)C)cc1 9464066 SFKXHFRFVOIZQP-IPZQJPLYSA-N 478.573 6.825 0 40 JKAB Cc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3ccccc3C)C2)cc1 9498591 SZTFMJZUJNINHD-GDLZYMKVSA-N 489.022 7.923 0 40 JKAB Cc1ccc(Cn2nc(C)c(NC(=O)c3cc(-c4ccc(Br)cc4)on3)c2C)cc1 9597816 NNHBUALYTZYREL-UHFFFAOYSA-N 465.351 5.526 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2Cl)N(c2ccc(Br)cc2)C3=O)cc1 9679038 QUMSICBTVUXGOS-QHCPKHFHSA-N 494.776 6.251 0 40 JKAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1 9712317 MSWABLIWWLVIIN-INIZCTEOSA-N 455.634 5.083 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 9780108 VOPPDJNHXKCNNY-ZIAGYGMSSA-N 489.712 6.756 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CSc2nnc(-c3cccs3)n2C2CC2)cs1 9817560 CKCYUGBRECHJDM-UHFFFAOYSA-N 483.644 5.784 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1ccc(Cl)cc1 9858969 OREZMUBYWKRTPT-UHFFFAOYSA-N 467.974 5.243 0 40 JKAB Cc1cccc(NC(=O)[C@H](C)Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)c1C 9908122 KPDCKGDNAUTIBW-KRWDZBQOSA-N 489.530 5.693 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2ccncc2)cc1 9925243 CQFZAFGABVDJJB-UHFFFAOYSA-N 486.384 5.376 0 40 JKAB COc1ccc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)cc1 9933768 POXMXHVEZAEYHO-HNNXBMFYSA-N 491.502 5.085 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1nc(-c3ccccc3)oc1C)oc1ccccc12 10021431 BGVKUFQQONDAFI-INIZCTEOSA-N 470.481 5.742 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)COc4ccc(Cl)cc4Cl)cc3)oc2cc1C 10120451 BYFHHSWGJARIPZ-UHFFFAOYSA-N 455.341 6.114 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](NCc2ccc(C(=O)N3CCCCC3)cc2)c2ccccc2)c1 10213241 OKQFYZAFCQDHLL-MHZLTWQESA-N 455.602 5.399 0 40 JKAB COc1ccc(S(=O)(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]32)cc1C 12445947 IOFATHVLOIXNOR-OZNIXHKMSA-N 469.691 6.116 0 40 JKAB biogenic,in-vitro Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 12491109 BKJKUXDFLNNHRO-RPLLCQBOSA-N 483.015 5.949 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12530820 KHVGTOMXZXRMFD-UHFFFAOYSA-N 463.541 5.309 0 40 JKAB C[C@H]1CN(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2C2CCCCC2)C[C@H](C)O1 12549154 SLFSEMMLLRSDIT-PMACEKPBSA-N 478.662 5.255 0 40 JKAB CCCn1c(S[C@@H](C)C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)nc2ccccc21 12641645 OTJOQPLVPBWBOA-INIZCTEOSA-N 462.571 5.265 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4)c(=O)c23)C1 12650738 BVPJOROGRFJZAK-IBGZPJMESA-N 488.678 6.573 0 40 JKAB Cc1c(Cl)cnc(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)c1Cl 12675547 DWUAJUTWRWOZFI-UHFFFAOYSA-N 459.742 5.043 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=O)Nc3ccccc3Cl)cc2c1 12706601 BXBSDTUYXWPZGX-UHFFFAOYSA-N 455.002 5.120 0 40 JKAB CCC[C@@H](C)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 12773161 XECFCEKUNDZFJX-OAHLLOKOSA-N 453.589 5.104 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)C12CC3CC(CC(C3)C1)C2 12798073 IJKSSCPFMDPMMD-LJQCHSNASA-N 456.681 5.079 0 40 JKAB O=C(C[C@@H]1OC(=O)c2ccccc21)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 12822250 JVAPSURVYAZOMM-IBGZPJMESA-N 491.352 5.035 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(C(=O)c1csnn1)c1ccccc1-c1ccccc1 12871226 FKJHWCZXHJSPBK-AREMUKBSSA-N 497.624 5.437 0 40 JKAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)COc1ccc3c(=O)c(-c4ccccc4)coc3c1)CC2 12898618 FIFKPVFLWVICMB-GOSISDBHSA-N 485.536 5.002 0 40 JKAB biogenic O=C(c1sc2ccccc2c1Cl)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 12972714 OWHNLWOANUCJCS-UHFFFAOYSA-N 459.958 5.634 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(Cl)cc2)cc1OC 13026340 QYDWYBFTQYVYKK-DEOSSOPVSA-N 482.964 5.397 0 40 JKAB Cc1nn2c(nc(N3CCCC3)c3ccccc32)c1/C=C(\CC(=O)O)c1nc2ccccc2s1 13039012 YTLYVNZQMSAKEV-SAPNQHFASA-N 469.570 5.416 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COc2ccccc2C(=O)O)cc1 13080219 KWDSIHUWQLTRJN-AREMUKBSSA-N 480.520 5.303 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cc(C(C)(C)C)ccc2OC)ccc1C 13101758 APUKQYNZGVJEOZ-UHFFFAOYSA-N 480.630 5.769 0 40 JKAB O=C(/C(=C/c1cccs1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13398775 UZHIMHQDPFSFLP-WEMUOSSPSA-N 464.634 6.223 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500276 VCRCWDGLUAXMRC-VWLOTQADSA-N 472.637 5.020 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500303 NWPFYEIITXCVML-HHHXNRCGSA-N 484.648 5.728 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13501163 LXRAUNPQWLIIQE-SANMLTNESA-N 470.621 5.157 0 40 JKAB Cc1ccc(N(C(=O)CCC(=O)Nc2ccccn2)[C@@H](C(=O)NC(C)C)c2ccc(Cl)cc2)cc1 13501377 LZPRQYJKTMWRQE-AREMUKBSSA-N 493.007 5.061 0 40 JKAB CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(c1ccc(C)cc1C)C2=O 13548888 UKSFCFXVKIFDMZ-UHFFFAOYSA-N 466.562 6.367 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccco1)c1c(ncn3nc(-c4ccncc4)nc13)O2 13554756 WWDCTTNXTPKNSK-HXUWFJFHSA-N 481.903 5.213 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)c2C(N)=O)C1 13958238 PZMCKJHNKQAZPN-HNNXBMFYSA-N 490.028 6.483 0 40 JKAB O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCC[C@@H]1c1nc2ccccc2s1 14161295 BFERESIFBUSERH-GOSISDBHSA-N 494.970 5.944 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(C)c4OC)cc3n2)c(C)c1 14272818 SIQZOURRGAJQSY-UHFFFAOYSA-N 457.578 5.453 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 14273704 RJZXSQHCBJXWOR-JICACKBISA-N 455.385 7.284 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c(OC)cc1Cl 14274048 KERVBNFWBFCJIO-UHFFFAOYSA-N 479.783 5.400 0 40 JKAB Cc1cc(OCC(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc(C)c1Cl 14277551 UKKRVTFAVSANGV-UHFFFAOYSA-N 491.827 7.558 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 14360395 MMOYGKKKAPDLBS-UHFFFAOYSA-N 491.056 7.374 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2cccc(C)c2C)cc1 14411584 FGJNPEFTEARRCK-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3cccc(Cl)c3)c3ccccc32)cc1 15680842 FYJYXVXHEYAIBP-UHFFFAOYSA-N 452.963 5.216 0 40 JKAB COc1cc(-c2cs/c(=N\c3ccc(Cl)cc3Cl)n2C[C@H]2CCCO2)cc(OC)c1OC 16045055 UMGGHVCLBMQILA-UYNDQYDWSA-N 495.428 5.961 0 40 JKAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1 16047933 VJEYCMMUBFGTAA-UHFFFAOYSA-N 496.679 6.015 0 40 JKAB C[C@@H](CCCNC(=O)Nc1cccc2ccccc12)CNC(=O)Nc1cccc2ccccc12 16576274 IHCDMGZVWZSIFY-FQEVSTJZSA-N 454.574 6.353 0 40 JKAB Cc1ccc(SCc2nn(CC(=O)Nc3ccccc3C)c(=S)n2-c2ccccc2)cc1 16769385 HRHZGKZCLICWGO-UHFFFAOYSA-N 460.628 5.951 0 40 JKAB CCc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)nccn3n2)cc1 16841671 FNZWQZFAYMMKOL-UHFFFAOYSA-N 490.938 6.362 0 40 JKAB COc1ccccc1-c1cc2c(SCC(=O)Nc3ccccc3C(F)(F)F)nccn2n1 16842078 YMFZQBBLPZHOMC-UHFFFAOYSA-N 458.465 5.155 0 40 JKAB CCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(C)c3)n2)cc1OC 16846898 DRWDZLPMULMRRQ-UHFFFAOYSA-N 499.614 5.314 0 40 JKAB Cc1cccc(C)c1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(Cl)cc2)CC1=O 16902564 ZWQBJCGKCXRBHF-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@H](C(=O)C(F)(F)F)[C@@](O)(c2ccc(Cl)cc2)N1 17467081 VAWYUBMNOIEYHT-VIZSFHNOSA-N 490.865 5.079 0 40 JKAB C[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)c3)C(=O)[C@H]12 17986575 XSRKXFIVPIRANC-DSSGHVNRSA-N 479.532 5.095 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N(C)Cc2ccc(Cl)cc2)ccc1Cl 20039272 WVKGADVFWXUTIE-UHFFFAOYSA-N 463.386 5.375 0 40 JKAB O=C(Nc1c(F)cc(F)cc1Br)c1cc(-c2ccc(Br)cc2)on1 20137428 PNICKALTUWSEMA-UHFFFAOYSA-N 458.056 5.397 0 40 JKAB O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 20140174 JWHFCYCMEIUEPL-UHFFFAOYSA-N 462.716 6.911 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)COc4ccc(Br)cc4)ccc3o2)cc1 20411307 YDNFFLQBRUTCLO-UHFFFAOYSA-N 465.347 6.398 0 40 JKAB O=C1C[C@H](c2cccc(Cl)c2)Cc2nc3nc(SCc4ccc(Cl)cc4)nn3cc21 20796338 CWPCDLKTHPLPQJ-OAHLLOKOSA-N 455.370 5.636 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(C4CC4)s3)c2)cc1Cl 21292835 AUNAKOPFRQXLNP-UHFFFAOYSA-N 483.402 5.084 0 40 JKAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 21306111 QLPASXCUCHIEPS-HNNXBMFYSA-N 479.385 5.509 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)cc1 21366493 MGBFTUTYOMVVER-UHFFFAOYSA-N 457.770 5.182 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3ccccc3Cl)o2)CC1 21576643 MSTNUIXVRSQUDK-UHFFFAOYSA-N 486.399 5.954 0 40 JKAB COc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccccc1Cl 22076692 WLTRQDUIYBTBRY-UHFFFAOYSA-N 460.799 6.288 0 40 JKAB Clc1ccc(OCc2ccccc2)c(CNCCCSc2nnnn2-c2ccccc2)c1 22108975 BIVUGGPVAGDUQF-UHFFFAOYSA-N 466.010 5.167 0 40 JKAB CCn1cc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)c(=O)c2cc(C(F)(F)F)ccc21 22237050 FIQPHSIWJFXUNW-UHFFFAOYSA-N 474.460 5.294 0 40 JKAB CCOc1c(Br)cc(Cl)cc1NC(=O)c1ccc(C2SCCCS2)cc1 22312478 GKJIBFWNQGHHNC-UHFFFAOYSA-N 472.857 6.622 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1Cl 22716756 UUWDBMXWGIJAPT-UHFFFAOYSA-N 480.033 6.325 0 40 JKAB Clc1ccc(-c2nc(CSc3nnc(-c4ccco4)n3Cc3ccccc3)cs2)cc1 23989469 JMJVMBZFEQYGSW-UHFFFAOYSA-N 465.003 6.656 0 40 JKAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1 24975554 ZKJGBPBHXFVENC-JOCHJYFZSA-N 494.667 5.062 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)N[C@H]3CCCc4ccccc43)nc2c1 25423097 KIHMYEVZAPOHCZ-VWLOTQADSA-N 454.595 6.196 0 40 JKAB O=c1/c(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2nc(-c3ccc(Cl)cc3)nn12 27061708 HJBMIWSHMMZAHM-VCHYOVAHSA-N 474.756 5.586 0 40 JKAB Cc1ccc(S(=O)(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 27516707 VHQYZLQCKNFGQJ-UHFFFAOYSA-N 482.403 5.089 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccccc1Cl 27831096 LWISWYCAWVVFHJ-PGMHBOJBSA-N 463.917 5.541 0 40 JKAB Cc1c(C(=O)Nc2nc(-c3ccc(Br)s3)ns2)oc2ccc(Br)cc12 32593924 LKHHYSFRJZZPLE-UHFFFAOYSA-N 499.209 6.099 0 40 JKAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nc2cc(-c3ccccc3)sc2c1=O 33278159 FDUOIFPLJIFCOM-UHFFFAOYSA-N 453.564 5.323 0 40 JKAB Cc1ccc(-c2cc(N3CCOCC3)c3cc(NC(=O)COc4ccccc4)ccc3n2)cc1 33310105 PCRBDNODXPJSKT-UHFFFAOYSA-N 453.542 5.064 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)c3)nn12 33394348 CCNLTPKIPVPHOB-UHFFFAOYSA-N 462.362 5.291 0 40 JKAB CCOC(=O)c1sc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)nc1C 33524639 UIDUQIVMXGMNJJ-UHFFFAOYSA-N 474.416 5.277 0 40 JKAB Cc1ccc(C)c(N2C(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)SC2=S)c1 35039512 ZHAUQQRXWWQIKZ-OEAKJJBVSA-N 466.027 6.942 0 40 JKAB COc1c(Br)cc(C(=O)Nc2ccc3ccccc3c2)cc1OCc1ccccc1 35169137 OSWNHMDUHJRMFJ-UHFFFAOYSA-N 462.343 6.442 0 40 JKAB C[C@@H]1CCCCN1C(=O)c1ccc2oc(-c3cc(Cl)c(Br)c(Cl)c3)nc2c1 45919975 PPKPDWAQPVPORI-LLVKDONJSA-N 468.178 6.579 0 40 JKAB Cc1ccc2cccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2n1 57314143 RFNVUSPUJBLZIE-UHFFFAOYSA-N 456.354 6.237 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)Nc1ccccc1Cl 57416959 QIIFQKTZDNCCFV-UHFFFAOYSA-N 459.955 5.030 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642156 LXFUMNVCCITVKR-XMMPIXPASA-N 490.627 5.569 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2-c2ccc(OC)cc2)cc1 59464335 LXQTXZZGHVCCCX-UHFFFAOYSA-N 472.610 7.044 0 40 JKAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3ccc(C)cc3Br)n2)cc1 67257738 MCMDAUOSCVVTFL-UHFFFAOYSA-N 458.381 5.262 0 40 JKAB COc1ccc(OC)c(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2cccc(C)n2)c1 67294695 NVEOFGSOHSCTPB-PNHLSOANSA-N 494.345 5.401 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)N(CCC)CCC)cc1 71328086 ATVNLDJJHDLABT-UHFFFAOYSA-N 457.684 6.109 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5[C@H](C)[C@@H](C)CC[C@@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2[C@]1(C)C(=O)O 85978345 YJBVHJIKNLBFDX-HDFSBWCDSA-N 498.748 7.660 0 40 JKAB in-man CCOc1ccc2nc(Cl)c([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)c3cccs3)cc2c1 89269840 PPAJEPQSAXGXNK-QHCPKHFHSA-N 476.001 6.648 0 40 JKAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OCC(C)C)cc2)cc1 96113942 JDFOGHBNUNXQER-SHQCIBLASA-N 485.536 5.368 0 40 JKAB biogenic CCCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(O)c2ccccc21 100537070 URUCWLSECWDDJP-UHFFFAOYSA-N 453.951 5.536 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)sc3c2CCCCC3)c1 102328786 QAXFTQRBJCFMKX-AFMUBRCDSA-N 464.587 5.039 0 40 JKAB CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OCC)n(CCc2ccccc2)n1 103298819 IYEVVEIWPLSEKQ-UHFFFAOYSA-N 484.596 6.736 0 40 JKAB C[C@H]1[C@H](C)CCC[C@H]1n1c(SCC(=O)Nc2ccnn2C2CCCC2)nc2ccccc2c1=O 103346773 JUGWHVVGIZCQHD-KGVIQGDOSA-N 479.650 5.436 0 40 JKAB Cc1ccc(-c2c3c(c(-c4ccc(C)cc4)c(-c4ccccc4)c2-c2ccccc2)-c2ccccc2C3)cc1 104212821 OGPWPWRDCQINNX-UHFFFAOYSA-N 498.669 10.543 0 40 JKAB CC(=O)c1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 104305731 BJFXKDAAFRMIPE-SDXDJHTJSA-N 466.493 5.313 0 40 JKAB O[C@](C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)(c1nc2ccccc2s1)C(F)(F)F 105339285 NTMIFODZOPAVOE-KWYINTIXSA-N 472.532 5.510 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(F)cc3)cc2)c1 138984819 NQALWNOWPYGSDS-UHFFFAOYSA-N 478.520 5.526 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1c1ccc(Cl)cc1 212031044 HZAOYEUILXBKDS-VCHYOVAHSA-N 450.730 7.148 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 216247282 UGCVKOJSQZOVEZ-SANMLTNESA-N 499.076 6.056 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)cc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222547943 ITPLGYHERAUIDO-MUUNZHRXSA-N 486.656 5.403 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 222859789 BXWAINLDFGKABH-KRWDZBQOSA-N 481.489 6.198 0 40 JKAB COc1cccc(CN(C(=O)CSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222991552 VTZZETNJQMTCEE-HHHXNRCGSA-N 490.669 5.200 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 223136308 AUTPBQVQSXMVCD-HOTGVXAUSA-N 485.452 5.698 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223297084 YSSVJBYKOJZHSZ-FIPFOOKPSA-N 472.629 5.183 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1C(C)C 223300526 YFUUCCPEHXVFKV-LJQANCHMSA-N 466.603 5.419 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 223403855 BUJPFJDYALAYDG-HXUWFJFHSA-N 453.385 5.397 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1 223438454 LJARZXXBGDLMIS-HHHXNRCGSA-N 476.592 5.069 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(=O)(=O)c2ccccc2)c1 223467934 VKQYQCWNKPDIQM-UHFFFAOYSA-N 484.577 6.037 0 40 JKAB CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc(OCC(C)C)cc2)on1)c1ccc(Cl)cc1 223809904 QMZMUZGMWYLKSB-DEOSSOPVSA-N 470.013 5.843 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 223829084 JZEYCGNNQNKVRM-OAHLLOKOSA-N 451.369 5.151 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 224019025 RISLZMWBIYPHON-MHZLTWQESA-N 474.670 5.395 0 40 JKAB Cc1c(Br)cnc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)c1Cl 224021001 FMUOADUCEDFTQE-UHFFFAOYSA-N 489.266 5.494 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 224022678 XNIYOXOZGUCVEF-SANMLTNESA-N 479.020 5.194 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1C 224055995 BVIVOCJAMBPBOT-NDEPHWFRSA-N 486.656 5.465 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)ccc1NC(=O)C(C)C 224086585 JFSXBZXEJPEPST-CLJLJLNGSA-N 499.640 5.604 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Br)c2)c1 224243733 VFLVTSHVIJQHJU-ZEQRLZLVSA-N 489.442 6.120 0 40 JKAB COc1cccc(OCc2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2OC)c1 224256663 BAYBWHBPHJPBGP-UHFFFAOYSA-N 467.565 6.125 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 224286225 YZUGQOLXPZGPQB-VWLOTQADSA-N 466.984 5.188 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224341018 ISRKYFHCMCXINO-KRWDZBQOSA-N 465.421 5.124 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1 224364022 CWMPCQGUOZBSNY-SXOMAYOGSA-N 485.678 7.435 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 224383572 TYNOQMOBEHNRBH-INIZCTEOSA-N 485.452 5.555 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 224448515 ZCWNRDHVVCMREW-JOCHJYFZSA-N 481.395 5.378 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cc(Br)cs2)N1c1ccc(Cl)cc1 224454142 IMNJPMKOBTWEFP-SJORKVTESA-N 450.814 5.736 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccc(Cl)cc1 224502726 FZPGTHOWPNZWNL-UHFFFAOYSA-N 464.005 6.413 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 224669790 BMCBVWMJHXHNBJ-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB Cc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224806531 UFLBCKRYBVXUIG-PMERELPUSA-N 498.667 5.853 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)cc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224819274 CJTFGENAYBFBDG-MHZLTWQESA-N 472.629 5.155 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccccc2)o1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 224895076 WMERVCTVFPAAJT-UHFFFAOYSA-N 499.614 6.556 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 224929078 UDLLGOYQBWTKJN-RUZDIDTESA-N 483.439 5.701 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224953265 MEOKUQHEBRHYHO-UHFFFAOYSA-N 463.331 6.340 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224976703 VJUSWNMAHPLKRO-CYBMUJFWSA-N 476.231 5.786 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1Cl 225066395 JLJCYYPTWQVYNX-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 225300929 NSJHECHRHZDVGC-ROUUACIJSA-N 465.421 5.484 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 225341151 SJQMSJNEALJGAO-MHZLTWQESA-N 460.593 5.233 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 225355318 FJAZNXKVSAHFQK-UIOOFZCWSA-N 499.592 6.004 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 225389608 VJWAZTRXMCFNSX-MUUNZHRXSA-N 491.075 6.056 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(C)c1 225488930 FRGNVGKDQDNGEW-HHHXNRCGSA-N 460.593 5.233 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1OC 225668607 LSVPJLUHLVDWFE-JXFKEZNVSA-N 481.420 5.103 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)C)cc1 225706378 GRXVHKUUXYVHJM-IBGZPJMESA-N 489.454 5.141 0 40 JKAB CC(C)c1nc(Cc2ccc(NC(=O)[C@H]3CCCN(Cc4ccc(Cl)cc4)C3)cc2)no1 225904994 FPBLHGZIBKHWSR-FQEVSTJZSA-N 452.986 5.288 0 40 JKAB CCOC(=O)[C@@]1(C(C)=O)C[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@H](C(=O)c2ccccc2)C1 245283703 OIVHDHPDELZIRH-JEISLAPCSA-N 482.576 5.701 0 40 JKAB COc1ccccc1-n1c(-c2c(C)oc3ccccc23)csc1=NS(=O)(=O)c1ccccc1C 252393790 KCUJVUOWFISDGQ-UHFFFAOYSA-N 490.606 5.867 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3ccc4ccnn4c3)CC2)cc1NCc1ccccn1 257314206 UVTMOQBWRJXRAD-QFIPXVFZSA-N 453.590 5.135 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@H](Cc2cccc3cnccc23)C1 257326962 WZGWEVOXLYDRPF-JOCHJYFZSA-N 470.544 5.284 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](Cc3ccc4cc[nH]c4n3)CC2)cc1OCc1ccccn1 257338220 YWMCORMRGMTQNK-HXUWFJFHSA-N 470.573 5.031 0 40 JKAB CCc1nc(S/C(=C\c2cc(Br)ccc2OCc2ccc(C)cc2)C(=O)O)n[nH]1 408633545 ZWWASVKCBOSYFB-WQRHYEAKSA-N 474.380 5.235 0 40 JKAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 408660173 WKLSUSQJCLDLMA-KFKAGJAMSA-N 487.383 5.106 0 40 JKAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 408681232 QKFAVMHJRLKURT-UHFFFAOYSA-N 461.008 5.814 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccco3)OC2=O)ccc1OC(=O)c1sc2ccccc2c1Cl 408840519 ZCESBPFXFLJZBH-FOWTUZBSSA-N 493.924 6.110 0 40 JKAB CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1ccc2c(c1)oc1ccccc12 409001360 IAHBLHPDSZOIQQ-LJAQVGFWSA-N 476.576 6.497 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)C1=O 409055799 DZBIFYJYMGRCDT-UNOMPAQXSA-N 480.811 6.518 0 40 JKAB CCc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccc(C)cc2)cc1 409122202 YPFHEGUVOUOAOM-UHFFFAOYSA-N 489.251 7.274 0 40 JKAB Cc1ccc(OCCCn2cc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)c3ccccc32)cc1 409128556 PNHAVYRWUXAVKL-RRAHZORUSA-N 496.632 6.698 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3c(C)cccc3C)n(-c3ccccc3)c(=O)c2c1C 409135761 SGEMYZXPGZLIPF-UHFFFAOYSA-N 477.655 6.056 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C(=O)N1c1ccccc1Cl 409143484 MITDDBSZXIHFAN-JLPGSUDCSA-N 474.969 6.615 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1c(C)cccc1C 409157405 QRQKWHXNCJWIHL-UHFFFAOYSA-N 452.624 5.656 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)o1 409158101 XIRSJDZUPSUJOY-RGVLZGJSSA-N 486.908 5.423 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)cc1 409182359 KQNKJOQALPXMMV-XIFCMFAJSA-N 468.666 6.814 0 40 JKAB COc1cccc(C2=N/C(=C\c3cc(Br)ccc3OC(=O)c3cccc(C)c3)C(=O)O2)c1 409193294 IREKNTCECFCWCC-STZFKDTASA-N 492.325 5.330 0 40 JKAB O=C1Nc2ccccc2/C1=C\c1ccc(OCc2ccc(Br)cc2)c(Br)c1 409204872 CXEWYDFWRZTHRF-WOJGMQOQSA-N 485.175 6.283 0 40 JKAB COc1ccc(-c2s/c(=N\C(=O)c3cc(OC)cc(OC)c3)n(C)c2-c2ccc(OC)cc2)cc1 409206450 ONQDLWANNOBXTI-DQSJHHFOSA-N 490.581 5.196 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl 409216835 MAECFDHNVVUQAD-LZYBPNLTSA-N 486.760 5.830 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1I 409237587 ADWQHFCMOPVDOT-CXUHLZMHSA-N 485.730 5.584 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409252789 DVKKZLHKURNFFY-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409263212 BCQXHKMOTGEICR-UHFFFAOYSA-N 478.658 6.295 0 40 JKAB Cc1ccc(NC(=O)COc2cccc(CNc3ccc(Oc4ccccc4)cc3)c2)cc1Cl 409267388 VIPOPBWQUVNBKT-UHFFFAOYSA-N 472.972 7.070 0 40 JKAB S=C(NCCC1=CCCCC1)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 409333324 GNULXWUFIYBDKW-UHFFFAOYSA-N 476.696 7.264 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)c2ccccc12 409341534 BOBHZOJJWIBARW-OEAKJJBVSA-N 460.555 5.647 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)c2ccccc21 409359652 NHMVJQATIWQSIK-NDENLUEZSA-N 455.377 6.050 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)sc2c1CCCC2 409363115 ULNAMTNQZFPNJM-UHFFFAOYSA-N 496.614 5.076 0 40 JKAB Cc1cccc(OCc2nc(-c3ccc(Cl)cc3OCc3ccccc3)ccc2C(=O)O)c1 585265914 UQYPRNQDEJRQRO-UHFFFAOYSA-N 459.929 6.567 0 40 JKAB Cc1ccc(C(=O)N2CCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)cc1-n1cccn1 643553342 MYGXRTGIAADQQR-UHFFFAOYSA-N 486.660 6.166 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)Nc3ccc(C)nc3)ccc21 643575400 IXEGOTKLVFGPAK-UHFFFAOYSA-N 464.654 5.807 0 40 JKAB COc1ccc([C@H]2NC(=O)c3sc4nc(C)c(C(C)=O)c(-c5ccc(Cl)cc5)c4c3N2)cc1 643031 ZNHZHXURZZCWDO-HSZRJFAPSA-N 477.973 5.990 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc3c(C(=O)Nc4ccccc4)c(C)oc3c3ccccc23)c(C)c1 834434 WNWBHCMQSHVVHS-UHFFFAOYSA-N 484.577 6.564 0 40 JKAB Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 836778 ULGCRFSDTFBMJN-INIZCTEOSA-N 465.233 5.370 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)Nc2cccc(Cl)c2)c1C 871406 BKUOZOFFSHZXHC-UHFFFAOYSA-N 472.950 5.075 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4[C@H](C)CCC[C@H]4C)n12)CCCC3 873693 RUIIJSNVEZULJO-HUUCEWRRSA-N 457.669 5.223 0 40 JKAB CCOc1cc(NC(=O)c2c(OC)cccc2OC)c(OCC)cc1NC(=O)c1ccccc1Cl 881369 ZFNMLZREDSZXGR-UHFFFAOYSA-N 498.963 5.659 0 40 JKAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4C)c3N2)c1 884018 AEEZTTOLYQOFJS-RBUKOAKNSA-N 464.875 5.766 0 40 JKAB CCOc1cc(NC(=S)Nc2ccc(OC)cc2)c(OCC)cc1NC(=O)c1cccs1 929372 TYIHNCABUVFXHL-UHFFFAOYSA-N 471.604 5.615 0 40 JKAB CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 949763 JAVXIKSTTDCKGD-MHZLTWQESA-N 496.567 5.288 0 40 JKAB O=C(N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)N1c2ccccc2Sc2ccccc21 1337095 QKUFXBLUVYACRE-UHFFFAOYSA-N 488.613 6.494 0 40 JKAB Cc1ccc(Cn2cnc3c(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c(C)c(C)cc32)cc1 1388506 BJIXXMSCVBLAOG-UHFFFAOYSA-N 473.520 5.829 0 40 JKAB CCOc1ccc(C[C@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)C(F)(F)F)cc1OCC 1427061 ATMAXLRHQMILJJ-FQEVSTJZSA-N 495.538 5.512 0 40 JKAB O=C(Nc1ccc(Oc2ccc(NC(=O)Nc3cccc(F)c3)cc2)cc1)Nc1cccc(F)c1 1753333 BXESMPHZZAKMCK-UHFFFAOYSA-N 474.467 7.045 0 40 JKAB Cc1ccc(N(C)C(=O)Oc2cc3ccccc3cc2OC(=O)N(C)c2ccc(C)cc2)cc1 1797155 RLZFKWFEOPFBOL-UHFFFAOYSA-N 454.526 6.727 0 40 JKAB COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC[C@@H](C(C)(C)C)C3 1800365 WUPUAGJCXNXPQX-OAHLLOKOSA-N 456.633 5.172 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)c(Cl)c4)n12)CC[C@@H](C)C3 1826652 QKIMEXJXAPFZBA-SNVBAGLBSA-N 481.499 6.785 0 40 JKAB Cc1c(OCc2cccc(C(F)(F)F)c2)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 2112535 NDHUAUDPNVWDLU-UHFFFAOYSA-N 478.422 6.473 0 40 JKAB biogenic CC(C)(C)Sc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2243986 SCXBPQCFWOUPMW-VWLOTQADSA-N 475.610 6.112 0 40 JKAB biogenic O=C(NC[C@@H]1CCCO1)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1 2319343 UGXFAXISNDFUDR-ODLJZMMESA-N 485.367 5.320 0 40 JKAB O=C(CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)Nc1ccc(-c2ccccc2)cc1 2369750 VGTSIQVRNQRFLS-UHFFFAOYSA-N 496.035 7.738 0 40 JKAB CC(C)c1ccc([C@@H]2CC(=O)c3cnc(NC(=O)c4ccc(-c5ccccc5)cc4)nc3C2)cc1 2407339 KQBSHVIKBZNSGO-VWLOTQADSA-N 461.565 6.432 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(c1nc(C)c(C)s1)C3=O 2424078 YJQHTUAFFGQLMW-LJQANCHMSA-N 481.371 5.687 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)N1CCCc2ccccc21 2632336 DUAYGCFAUDYTGB-UHFFFAOYSA-N 487.650 5.067 0 40 JKAB COc1cccc(-c2nnc(S[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)n2C)c1 2664932 LWSNXDZVZKSTKY-XMMPIXPASA-N 454.555 5.688 0 40 JKAB aggregator CCOc1ccc(-c2nnc3c4cc5c(cc4n(Cc4cccc(OC)c4)cc2-3)OCCO5)cc1 2693409 PHPCWZUQDCKLNM-UHFFFAOYSA-N 467.525 5.430 0 40 JKAB CC(C)c1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1 2715065 ZRINCUXXSAAYTF-UHFFFAOYSA-N 483.413 7.717 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)cc1Cl 2720020 CNXWYKZPXHIPJW-UHFFFAOYSA-N 478.426 5.227 0 40 JKAB Cc1ccc(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Oc4ccc(C)c(C)c4)cc3)cc2)cc1 3014389 QKRQKNOYJIKWHN-UHFFFAOYSA-N 492.618 5.879 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(COC(=O)c3ccccc3Cl)c(-c3ccccc3)nn2C)cc1 3135105 UVQZFHVAMQUUQT-UHFFFAOYSA-N 480.973 5.239 0 40 JKAB CCNC(=S)c1c(-c2ccc(Br)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 3185194 YPESDLXHQRIMAI-UHFFFAOYSA-N 478.459 6.459 0 40 JKAB O=C(Nc1ncc(Cl)cc1Cl)c1cc(-c2cccc(Br)c2)nc2ccccc12 3241606 DLWJENOIQZZRBG-UHFFFAOYSA-N 473.157 6.618 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1Nc1ccc(N2CCOCC2)cc1 3265564 JVPMMMDJWYTADY-UHFFFAOYSA-N 495.988 5.408 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc1 3279324 JPMHEOSKABITLZ-UHFFFAOYSA-N 477.611 6.046 0 40 JKAB Cc1cccc(C)c1N(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc2ccccc2s1 3284195 VHYSQSZOACUUQL-UHFFFAOYSA-N 491.638 5.676 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nc3ccccc3c2=O)cc1C 3346958 QBPPMCSLASXUOS-UHFFFAOYSA-N 484.408 6.040 0 40 JKAB O=C(Oc1cccc(Cl)c1Cl)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 3351865 ITJZIHPZSQELOH-UHFFFAOYSA-N 482.307 5.019 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)c3cc(C)n(CCc4ccc(Cl)cc4)c3C)s2)c1 3359836 DQWHMCUSMBCOKA-UHFFFAOYSA-N 497.089 6.880 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1 3430631 NJVGLODBNYESNG-UHFFFAOYSA-N 485.923 6.159 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccncc1 3491093 UIPDCZGUQNQFJQ-INIZCTEOSA-N 483.519 5.776 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n(-c3nc(-c4ccc(C(F)(F)F)cc4)cs3)n2)c(OC)c1 3766607 ZZPJLZYEXZUMHP-UHFFFAOYSA-N 499.436 6.718 0 40 JKAB Cc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)n3-c3ccc(C)cc3)o2)cc1 4092884 KIFCBUVLFIPLFQ-UHFFFAOYSA-N 469.570 5.805 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccc(F)cc3)C2)cc1OC 4142154 QJCGFWIIVRGFFF-KRWDZBQOSA-N 473.298 5.190 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)oc3cc4c(c(C)c23)[C@@H]2CC[C@@]3(C)C(=O)CC[C@@H]3[C@@H]2CC4)cc1 4775849 HWVNVTSNBREUBG-CYCDCDHJSA-N 490.643 8.509 0 40 JKAB S=C(NCCCCCCNC(=S)Nc1ccc2ccccc2n1)Nc1ccc2ccccc2n1 5390503 DNEMLRQBRORUBI-UHFFFAOYSA-N 488.686 5.616 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C[C@@H]2CCCO2)c(C)c1 6195486 YJMAANXYJAOXTI-FQEVSTJZSA-N 486.041 5.070 0 40 JKAB CCCC1CCC(c2ccc(C(=O)COC(=O)C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1 6471631 XIYXIGBPDUMROU-UHFFFAOYSA-N 494.760 8.899 0 40 JKAB CCN(CC)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc(-c2ccc(C)cc2)cs1 6511270 NLLXNWXMUGUZGI-UHFFFAOYSA-N 472.054 5.916 0 40 JKAB CCOc1cc(/C=c2/sc3nc4c(C)cc(C)cc4n3c2=O)ccc1OCc1ccc(Cl)cc1 8425074 WWDCIPPUDFVFRD-ZVHZXABRSA-N 491.012 5.705 0 40 JKAB COc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1F 8443455 IEHIDAYYFCUMSQ-UHFFFAOYSA-N 474.414 6.234 0 40 JKAB CC[C@H]1CCCCN1C(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 8685518 IKCFVZYMYJTFHC-INIZCTEOSA-N 474.932 5.564 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(OC(C)C)cc2)cc1 8817559 NTOSIVCQTRWGLF-AHWVRZQESA-N 483.395 7.032 0 40 JKAB CC1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 8832356 MMYVIXMNVVIMGS-DHZHZOJOSA-N 455.385 7.142 0 40 JKAB COc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)OC2(CCCCCCC2)C3)cc1OC 8846750 JUIYRMQEXXTHAY-NDEPHWFRSA-N 484.596 6.602 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O 8871355 KINXKWNYUFTPOV-JOCHJYFZSA-N 496.611 5.397 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 9041960 OINRPYJVRVQFJB-AZGAKELHSA-N 467.396 7.415 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)C1CCN(Cc2ccccc2)CC1 9062818 XTCOCDZBFADWHZ-UHFFFAOYSA-N 499.636 5.491 0 40 JKAB O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)Nc1cccc2ccccc12)c1ccc2c(c1)OCO2 9104483 VEQVZPSTRJQYCX-SFHVURJKSA-N 471.538 5.336 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238337 LPSAHYXEQRVICP-LEWJYISDSA-N 479.968 5.444 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2cccc(C)c2)CC1=O 9282466 RSHROVYSQGRTTB-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C[C@H](c2ccccc2)N3)cc1 9303191 JSLJGINKCOAHFS-WVFRKBACSA-N 451.530 5.085 0 40 JKAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCc2ccc(F)cc2)cc1 9382883 XWETURRHQWEMBK-UHFFFAOYSA-N 478.574 5.132 0 40 JKAB CCc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 9409187 WGTAQUNCLRZGDD-MUUNZHRXSA-N 483.568 5.150 0 40 JKAB COc1ccc(C2=NN(C(C)=O)[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1OC 9434103 BAZHXQXGHKBNOL-RUZDIDTESA-N 466.541 5.254 0 40 JKAB O=C(CSc1nc2scc(C3CC3)c2c(=O)n1C1CCCCC1)Nc1ccc2c(c1)OCO2 9507759 UKGJMAPTHJCIAZ-UHFFFAOYSA-N 483.615 5.300 0 40 JKAB Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2Cl)o1 9514083 BTEMPQMJROVJKR-UHFFFAOYSA-N 499.761 5.342 0 40 JKAB COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 9518424 ZLTBZYGHRURJIY-XYOKQWHBSA-N 486.480 5.083 0 40 JKAB Cc1cc(C)cc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2cccc3ccccc23)c1 9524535 SDRIRUYBVPKXSR-YCNYHXFESA-N 463.537 5.883 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)c1ccc2c(c1)-c1ccccc1C2 9534960 AGFLPKMKUGCBKU-QHCPKHFHSA-N 485.584 5.809 0 40 JKAB CCc1ccc(-n2c(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)nnc2-c2ccncc2)cc1 9549566 YQOOSYVNBWAPAX-UHFFFAOYSA-N 459.575 5.014 0 40 JKAB C[C@@H](c1nnc(SCC(=O)c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)N1CCCCC1 9550124 RYCWGSCJNAXQND-KRWDZBQOSA-N 463.582 5.410 0 40 JKAB COc1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)cc1 9578049 XDEWQDUOTVRDRX-UHFFFAOYSA-N 454.602 5.376 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCC(C)CC3)N=C2c2ccc(Cl)c(Cl)c2)cc1C 9599295 UYYINTUEJRVMNR-UHFFFAOYSA-N 488.484 7.090 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccncc2)cc1 9666044 KCJLWKGOERQCDT-UHFFFAOYSA-N 463.994 5.584 0 40 JKAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C)c(C)c3)c3ccc(Cl)cc3c2=O)cc1 9856217 DRAMLJCFCGISDQ-UHFFFAOYSA-N 458.945 5.450 0 40 JKAB CC(=O)N1CCN(c2ccc(Oc3ncnc4scc(-c5ccc(Cl)cc5)c34)cc2)CC1 9870903 IKYLEJXCJXEWNV-UHFFFAOYSA-N 464.978 5.473 0 40 JKAB COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2)cc1 9872634 ZZTCKTTYBVAJSA-NAKRPHOHSA-N 467.569 5.020 0 40 JKAB CCOC(=O)Cc1nnc(SCc2cc3ccc(C)c(C)c3nc2Cl)n1Cc1ccccc1 9910196 UABXXNFBSVZGMU-UHFFFAOYSA-N 481.021 5.543 0 40 JKAB C[C@@H](NC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1nc2ccccc2n1C(F)F 9910861 UGZCAGSZGOTAHL-IERDGZPVSA-N 496.945 5.823 0 40 JKAB C[C@H](Oc1ccccc1)C(=O)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 9948556 PIPMZWYRGGYPEE-KRWDZBQOSA-N 496.398 5.917 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)Nc1c(Cl)cccc1Cl 9984197 TVQIEYKSHJAKOO-UHFFFAOYSA-N 487.387 6.170 0 40 JKAB CC(C)OCCCn1c(SCC(=O)N(Cc2ccco2)C2=CCCCC2)nc2ccccc2c1=O 11767885 QBHGTMMRRAHZAI-UHFFFAOYSA-N 495.645 5.383 0 40 JKAB CC(C)(C)c1ccc(CN(Cc2ccco2)C(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 12062671 MRNKVJZOXJHDRT-UHFFFAOYSA-N 474.604 7.635 0 40 JKAB CC(=O)c1ccccc1N(C(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 12478333 JMFSCEIRDLKLPR-SANMLTNESA-N 458.558 5.628 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)Cn1c(COc2cccc3ccccc23)nc2ccccc21 12649504 MVJSFQQGCPLFSW-UHFFFAOYSA-N 493.607 6.713 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)NCCCc1nc2ccccc2[nH]1 12770564 ROWWHIBJDURPDU-UHFFFAOYSA-N 464.573 5.190 0 40 JKAB CC[C@@](C)(Nc1ccc(C)cc1)c1nnnn1[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C 12952812 LIJIUTCRNKZDLS-SPMHVMOUSA-N 472.464 7.326 0 40 JKAB CSc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCOCC2)cc1 13059201 KVQGMFPMFBYEHE-HSZRJFAPSA-N 452.645 5.761 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1Cl)C(=O)N(C)c1ccccc1 13116879 ZOWIIHUNYHVXRK-QGZVFWFLSA-N 463.990 5.242 0 40 JKAB O=C(OCc1ccccc1)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 13150275 XPLNJUDWMKMFOP-UHFFFAOYSA-N 469.868 5.517 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)c(C)c1 13502563 AFOJTEDHJBYMQW-UHFFFAOYSA-N 477.659 5.751 0 40 JKAB CCOc1ccccc1-n1nnnc1SCC(=O)c1c(-c2ccccc2)n(CC)c2ccccc12 13525363 PCNWRCONKROQBY-UHFFFAOYSA-N 483.597 5.678 0 40 JKAB CCOc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](c2ccccc2)C3)cc1 13575362 FNIAQPFHFLHFMH-QFIPXVFZSA-N 465.549 5.946 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c(C)c1 13672186 HONOJBFQOMQJTR-UHFFFAOYSA-N 480.586 5.150 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)NC(C)C 13678927 DPSVWIRAFWWBSF-UHFFFAOYSA-N 474.966 5.080 0 40 JKAB CCOc1cc([C@H]2CC(O)=Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1O 13682000 WCXKWMTYKOSBPQ-LJQANCHMSA-N 455.518 5.174 0 40 JKAB CC[C@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712856 AXXTUMTVEIHALH-MRXNPFEDSA-N 470.205 5.484 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1cccc2c(Br)cccc12 14276007 SZTIHSVZGKZNOX-UHFFFAOYSA-N 498.627 6.145 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1Cl 14278704 BAFSLJQKMUGQDO-UHFFFAOYSA-N 497.205 7.166 0 40 JKAB COc1ccc(-c2nn(CN3CCc4sccc4C3)c(=S)n2C2CCCCC2)cc1OC 14309479 ATMMTWSJYQGTJK-UHFFFAOYSA-N 470.664 5.681 0 40 JKAB O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 14400532 DHHKSWZEDIXHBZ-UHFFFAOYSA-N 460.555 5.438 0 40 JKAB CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2cccc3c2N1C(=O)[C@@]31SCC(=O)N1c1ccccc1 14671845 PEZCGDPDPNYLPN-NSOVKSMOSA-N 489.040 6.108 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C\c1ccc(OCc2cccc(I)c2)cc1 15307030 FGDIVIBOKWQHOI-STZFKDTASA-N 481.289 5.215 0 40 JKAB CC(C)(C)c1ccc(NP(=O)(/C=C(\Cl)c2ccccc2)/C=C(\Cl)c2ccccc2)cc1 15906828 KIYIPLXZGIQRGH-GJEUYDLNSA-N 470.380 9.149 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2cccc(Cl)c2Cl)cc1 16687829 SYUYHAMXTFKDSF-UHFFFAOYSA-N 488.396 5.287 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1 16788881 BBRBRLKRHHGEBI-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CCc1ccc(NC(=O)c2ccccc2NC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 18155669 ACHWSZYRHIUQLS-GBXBDOIYSA-N 481.434 6.174 0 40 JKAB O=C(OCc1nnc(-c2ccc(Br)s2)o1)c1ccc(SC(F)(F)F)cc1 18657188 KJQUAXGCJUGBJF-UHFFFAOYSA-N 465.272 5.530 0 40 JKAB CCCOc1ccc([C@@H]2[C@H](C(=O)OCC)C(=O)N(Cc3ccccc3)c3nc4ccccc4n32)cc1 19820242 VLCIPUDJIONMFA-IZZNHLLZSA-N 483.568 5.141 0 40 JKAB COc1ccc(CN2COc3c(Cl)cc4c(-c5ccccc5)cc(=O)oc4c3C2)cc1OC 19882412 QANAPZVUONELND-UHFFFAOYSA-N 463.917 5.483 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1C[C@H]1c2ccccc2CCN1C 20412871 JPVSOUDEQMLKSN-VWLOTQADSA-N 471.988 6.327 0 40 JKAB Cc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)c(C)c1 20616550 RFAQWONONIKIFL-GFMRDNFCSA-N 454.349 5.753 0 40 JKAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)ccc3o2)c1 21579543 GUGNBXGAZCTHOS-UHFFFAOYSA-N 459.571 5.928 0 40 JKAB Cc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2C)c(C)c1 21733035 MHTAKMKDBDFCCQ-ZRDIBKRKSA-N 451.954 5.014 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 22429298 WDCOWBTWTUNKBF-LJQANCHMSA-N 456.995 5.030 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2s1 22532981 QNZKNJZBYLIYJG-NSHDSACASA-N 452.363 5.748 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc1 22705310 BLYXMXMVLYDPQJ-OAHLLOKOSA-N 469.368 7.333 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)c2cc(C)n(CCC3=CCCCC3)c2C)CC1 22920300 LSCZUAQTDWPZQX-UHFFFAOYSA-N 490.692 5.051 0 40 JKAB c1csc(-c2nnc(SCc3nnc(-c4cc5c(s4)CCCC5)o3)n2C[C@H]2CCCO2)c1 23989421 XTGZSCIXCKQNKH-OAHLLOKOSA-N 485.660 5.468 0 40 JKAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)c1ccc(-n2ccnc2)cc1 24969245 HGSYMFYPEMKIBF-UHFFFAOYSA-N 481.987 5.710 0 40 JKAB COc1cccc([C@H]2NC(=O)c3c(sc4c3CCC4)N2)c1OCc1c(F)cccc1Cl 26532516 PKVKFBLHXMRGNC-NRFANRHFSA-N 458.942 5.471 0 40 JKAB O=C(Nc1sc(-c2cc3ccccc3oc2=O)nc1-c1cccs1)c1ccc(Cl)cc1 27562119 DBXXZFZZLMHXQB-UHFFFAOYSA-N 464.955 6.551 0 40 JKAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3)N3CCC(C)CC3)no2)cc1 28296129 XUBBHOXBIZHMBW-SANMLTNESA-N 461.606 5.579 0 40 JKAB c1ccc(SCc2nc(NCc3nc(-c4cccnc4)no3)c3c4c(sc3n2)CCC4)cc1 31653575 IYOLAOFZYWUCFD-UHFFFAOYSA-N 472.599 5.529 0 40 JKAB Cc1oc2nc(S[C@@H](C)C(=O)N3CCc4ccccc4C3)nc(NC(=O)c3ccccc3)c2c1C 32754597 JLPYJKGFPULZRD-SFHVURJKSA-N 486.597 5.157 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCCOc2ccccc2C)cc1 33869683 XCDSUYMJMWSGJQ-HSZRJFAPSA-N 450.560 5.221 0 40 JKAB CC(C)C[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S 35039567 HQEXWXRFNZDMKJ-FUNKKEAFSA-N 476.019 5.620 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 35240726 FTDNUSNJUPDSQF-INIZCTEOSA-N 485.024 7.196 0 40 JKAB Cc1ccc2c(c1)c1ncn(C[C@H](C)c3ccccc3)c(=O)c1n2Cc1c(F)cccc1Cl 35400804 VIERWWLEDORZQP-SFHVURJKSA-N 459.952 6.304 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3cccc4ccccc34)c2)cc1 44899976 ZLIWRHRKKSFDTF-UHFFFAOYSA-N 450.947 5.855 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1 46087016 PPQSCNLWPAMKNZ-UHFFFAOYSA-N 492.553 5.825 0 40 JKAB CN(C)C(C)(C)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCc1nnc(-c2ccccc2)o1 48308985 BDUOOKAVQHTWEN-UHFFFAOYSA-N 489.447 5.735 0 40 JKAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4CC4CCCCC4)n3)cn2)cc1 49155195 RTTBZNINVGZALZ-QFIPXVFZSA-N 461.566 5.110 0 40 JKAB biogenic,in-vitro CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)c3)nn12 57316465 VPZBOQGKDULOJG-UHFFFAOYSA-N 484.610 5.209 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)cc1C 57488138 FFMSWGIFQOOYGA-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3C3CCCCC3)cc2c1 57642818 IPADGYBOEOFTRE-UHFFFAOYSA-N 477.012 5.184 0 40 JKAB CSc1nc2ccc3nc(Nc4nc5ccc(OC(F)(F)F)cc5s4)sc3c2s1 62007434 YWKIEDOQBLTZPU-UHFFFAOYSA-N 470.548 6.880 0 40 JKAB CCOc1ccc([C@@H]2CC(c3c(C)nc4ccc(C)cc4c3-c3ccccc3)=NN2C(=O)COC)cc1 65532281 MUPCTENQQAFMKA-NDEPHWFRSA-N 493.607 6.241 0 40 JKAB COc1cc(-c2noc(-c3cn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)cc(OC)c1OC 67245293 LZNZFXXWZGVSHU-UHFFFAOYSA-N 483.524 5.350 0 40 JKAB COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@H]4C2=Cc3ccccc3OC2)cc1 85874941 CMDKOTSSXBLMHY-FQEVSTJZSA-N 482.488 5.346 0 40 JKAB biogenic CCOc1cc(CNc2cccc(C(=O)O)c2C)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 95472056 VEPZKQYXJLMAPG-UHFFFAOYSA-N 494.802 7.243 0 40 JKAB Cc1ncc(CN[C@@H](CO)Cc2ccccc2)c2cc(-c3cc(=O)oc4cc5c(cc34)CCC5)oc12 96116466 ZNQGUIKJDFHIMZ-HSZRJFAPSA-N 480.564 5.092 0 40 JKAB biogenic COc1cccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCC(=O)N2CCCC[C@@H]2C)c1 97653919 IQKGLIAVNMSQRF-HBAFHOPNSA-N 491.657 5.697 0 40 JKAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(Br)cc(C(F)(F)F)c1 98073030 ONEDEXLRGJXAKM-UHFFFAOYSA-N 482.627 5.941 0 40 JKAB Cc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]5[C@]6(C)CCC[C@@](C)(C(=O)O)[C@@H]6CC[C@]5(C=C4C(C)C)[C@@H]3C2=O)c1 100576492 MRRXYEYSIFOGFP-KTNGGUSMSA-N 489.656 6.010 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1 101464366 RBGSEQTVCUGZGY-ILVLUGCNSA-N 470.956 5.522 0 40 JKAB CCNC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118913329 OWNHVLJNXHRURU-LERCQJJSSA-N 457.743 8.143 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 222671839 ZBNXMPMSJPHQFH-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c2ccccc2O1 222742131 OIRYUBGYIZDNJN-XMMPIXPASA-N 484.662 5.372 0 40 JKAB C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222838629 LKMPKWYMPDOMJC-GOSISDBHSA-N 455.385 5.270 0 40 JKAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1 223116651 YPJPHAKOIPYKJE-PKTZIBPZSA-N 491.569 5.043 0 40 JKAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc2c(c1)CCCC2 223124040 HKQCWHGZSZLBTR-NOZRDPDXSA-N 489.081 5.028 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)S(C)(=O)=O)cc1C 223217644 WPRIQBIRXDVPBM-UHFFFAOYSA-N 492.626 5.040 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1OCC 223305468 CAYYISVAUWPWFG-IBZADVPGSA-N 478.614 5.502 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1C(C)C 223389648 OQMWURBFYPFFQE-SFHVURJKSA-N 461.021 6.009 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccc(OC)cc3)o2)cc1 223437547 MKYGHMKAZZRBSV-KAYWLYCHSA-N 485.609 5.922 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccncc1 223513919 SAEOHPRYSFJOHP-DHIUTWEWSA-N 481.408 6.216 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 223924211 OBFLEKHWRTUGQB-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223931447 JIJSVQOHLCGHCC-QHCPKHFHSA-N 463.449 5.876 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 223962187 OZHOXEAYLGGYKS-UHFFFAOYSA-N 487.021 5.211 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223967145 STLFDRLEJQLKJI-SFHVURJKSA-N 491.459 5.972 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1S(=O)(=O)N1CCCCCC1 224025115 FTPCPFCONWQSLL-UHFFFAOYSA-N 462.571 5.711 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 224284851 HNCUMXAJMSDVKW-AREMUKBSSA-N 479.020 5.194 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1COc1cccc2ccccc12 224302651 HKPRQSAWNQBJDL-UHFFFAOYSA-N 451.444 6.699 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1C1CCCCC1 224365024 LTZHPBBYBASTIC-NSOVKSMOSA-N 472.702 7.306 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1OC 224451524 STBQHSGSSNWZBN-OAQYLSRUSA-N 493.431 5.247 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1COc1ccccc1Cl 224483701 RWIFYNIXRXEVIT-UHFFFAOYSA-N 497.931 5.143 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 224503175 TYIACZNKGBGKJD-OAQYLSRUSA-N 451.394 5.096 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 224594792 YQVYCFKALWOLGI-HSZRJFAPSA-N 461.071 5.461 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 224703685 ZFVAVVVWMYQFQG-FQEVSTJZSA-N 485.839 5.605 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c(C)c1 224792890 GLYJXJFEBPZGKE-MHZLTWQESA-N 472.629 5.155 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)cc1OC 225180510 YDUSKLFBXNGMFT-UIOOFZCWSA-N 489.645 5.369 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 225249906 INVFLKVOFXKDTA-DEOSSOPVSA-N 475.460 6.182 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225306829 MPJSCRHTXFIVLC-HXUWFJFHSA-N 490.258 6.176 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)N(Cc1ccccc1)Cc1ccccc1)S(C)(=O)=O 225335943 HTAWZFBZSDRGAX-UHFFFAOYSA-N 485.049 5.424 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccccn2)N1c1ccc(OC2CCCC2)cc1 225361958 VWZOCNQIBDRUJO-RRPNLBNLSA-N 481.625 5.766 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225593231 PWBDOYOFBGLGGS-OAHLLOKOSA-N 471.425 5.308 0 40 JKAB CC(C)C[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccccc1 225746591 CQHXWTAKONJKJC-QFIPXVFZSA-N 466.628 5.177 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c(C)c1 225786515 QRRBVWQLNWSPIO-UHFFFAOYSA-N 473.019 5.491 0 40 JKAB Nc1nnc(/C=C/c2ccc(OCc3cccc4ccccc34)c(I)c2)o1 226337990 KJXJAKZKLBLPSR-PKNBQFBNSA-N 469.282 5.159 0 40 JKAB COc1ccc(-c2cc3ccccc3n2C[C@H](O)CN(Cc2ccccc2)[C@H]2CCCC[C@@H]2O)cc1 245228702 CPUSEDMZFOPLDE-ZVAUBVARSA-N 484.640 5.484 0 40 JKAB COc1ccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cccc5cnccc35)C4)CCOCC2)cc1 257328182 XEMZRESJYJRZLX-UIOOFZCWSA-N 470.613 5.304 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1 257511561 PGOYMURMZNDHNS-WFXBDNRTSA-N 472.710 6.206 0 40 JKAB biogenic O=C1CS[C@@H](c2c(OCc3cccc4ccccc34)ccc3ccccc23)N1c1ccc(Cl)cc1 408556183 IEODYCZCQMMBHN-PMERELPUSA-N 496.031 8.004 0 40 JKAB Cc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 408581706 UBWDXVRVCMUNTJ-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(Br)cc1F 408593524 APIZBGZLANQFRL-UHFFFAOYSA-N 493.402 5.126 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3cccc(C(=O)O)c3)cc2Br)c1 408613482 UNZVXIRBYRMHKO-UHFFFAOYSA-N 469.335 5.085 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)ccc1NC(=O)c1ccc(Cl)cc1 408622093 MKRWBPIJIJBZTN-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1S(=O)(=O)NC1CCCCC1 408680402 YQUSYSRLYGYUHI-UHFFFAOYSA-N 490.931 5.231 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 408695737 YAOSSOXNAHCKAH-JOCHJYFZSA-N 472.994 5.554 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3)nc2-c2ccc(Cl)cc2)cc1Cl 408698574 ODZSFFFALCOFJZ-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(C)c(C)c3)n2)c1 408699215 VNIBSLUJNYXPBM-UHFFFAOYSA-N 462.937 5.474 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)c1 408750998 VETYIFMNZQZVFI-UHFFFAOYSA-N 491.594 5.594 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 408864169 UFQZLPWWTMGJEV-UHFFFAOYSA-N 466.050 5.184 0 40 JKAB O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)Nc1cc(C(F)(F)F)ccc1Cl 409007064 NGXRVFKAQJNUMU-UHFFFAOYSA-N 493.894 6.205 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccc(Cl)cc2)cc1 409105561 LBXSPNDSSGMYNW-UHFFFAOYSA-N 476.816 7.195 0 40 JKAB Cc1ccccc1NCc1cc(Br)cc(Br)c1OCc1cccc(F)c1 409110608 XASDPQLHRMWFNX-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)COC(=O)c2ccc(-c3ccc(C=O)o3)cc2)ccc1Cl 409180819 VWGOSHBYBBBAPV-UHFFFAOYSA-N 483.904 5.165 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1 409233031 JOUQIRBCWOKWFD-WPWMEQJKSA-N 462.549 6.129 0 40 JKAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)c1C 409321233 FAKXZARZFVBIHO-UHFFFAOYSA-N 494.613 5.047 0 40 JKAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)C(C)C)cc1 409360370 PKMQQSLEMQTQGL-QHCPKHFHSA-N 479.650 5.105 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(Br)c2)ccc1C 409383934 PVMYSAWCTKILTH-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409392610 SADRLIRXBLDKAR-ZDUSSCGKSA-N 496.243 5.017 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCN(C(C)C)C(C)C)cc3)CC2)c(C)c1 585272460 NMWQRILMECCOLY-PMERELPUSA-N 482.709 5.597 0 40 JKAB CCCN1CCCCN(C(=O)c2ccc(F)cc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643551048 QPKGQTRRXIEARQ-NOZRDPDXSA-N 470.560 5.443 0 40 JKAB CN1Cc2cccc(c2)CN(Cc2cnc3ccccc3c2)CCCOc2ccccc2C1=O 643559029 ZJYQNFRHPHRXFG-UHFFFAOYSA-N 451.570 5.292 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCC3CCCCC3)Cc3ccccc31)N2C 643577242 ATCIEPUISMAOTA-RPBOFIJWSA-N 453.671 5.375 0 40 JKAB CN1CCCCCOc2ccc(C(=O)NCC(C)(C)c3ccccc3F)cc2Cc2cccc(c2)C1 643579605 CPWJSHZKUNDUAW-UHFFFAOYSA-N 488.647 6.119 0 40 JKAB COc1cccc(C(=O)N2CCCCCCN(C(=O)c3ccccc3C)Cc3ccccc32)c1 643589599 YEDVLPMGPMSEGW-UHFFFAOYSA-N 456.586 5.867 0 40 JKAB Cc1ccc(Cn2nc(C(=O)N[C]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1 1560406101 RUCXFQDYZGEODP-MNNSJKJDSA-N 475.056 6.977 0 40 JKAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)N2CC[C@@H](c3ccccc3)c3ccccc32)CC1=O 1615055007 FVPXCTQDVDAKNI-PWWKTKHKSA-N 452.598 6.122 0 40 JKAB Cc1cc(Cl)ccc1O[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc2c(c1)OCO2 720514 VBCNPYHIAZLNCZ-YADHBBJMSA-N 475.850 5.931 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845189 BHCGDFRLFSZOHP-UHFFFAOYSA-N 495.686 6.083 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 919785 WVABDFKMDBUBCA-XLIONFOSSA-N 484.482 5.250 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1Cl 1256062 RFSYCJBAJKAXMD-UHFFFAOYSA-N 457.905 5.094 0 40 JKAB O=C(CSc1nccn1-c1ncc(C(F)(F)F)cc1Cl)c1ccc(Br)cc1 1387024 VTXFWUKUUNQBRX-UHFFFAOYSA-N 476.705 5.677 0 40 JKAB CCCCN(CCCC)C[C@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2cc(Cl)ccc12 1568044 WCRCZPUUAULIDN-SANMLTNESA-N 478.891 8.403 0 40 JKAB O=C(c1c(Cl)oc2ccccc2c1=O)C(c1nc2ccccc2s1)c1nc2ccccc2s1 1779009 LQPKILUQNDLTSY-UHFFFAOYSA-N 488.977 6.681 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3cc(C)cc(C)c3)nc2c1 1841514 IVEWPEUELMVIAL-QPJJXVBHSA-N 467.352 7.079 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2cccs2)N1c1ccc(N(CC)CC)cc1 1901532 NIDSJGVWQZMTCD-XMMPIXPASA-N 483.037 6.150 0 40 JKAB CCCc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3Cl)c2C(=O)OC(C)C)cc1 2105439 CNQFJBCEHIHXDT-UHFFFAOYSA-N 476.425 7.492 0 40 JKAB O=C1c2ccccc2N[C@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)N1c1ccccc1 2177264 WCRBLJYISXLFNN-SANMLTNESA-N 475.375 7.344 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccccc3)c3c4n(c(-c5ccc(Cl)cc5)cn24)CCCC3)cc1 2194063 GCLCFNPMQJWSSI-UHFFFAOYSA-N 480.011 7.625 0 40 JKAB CCOC(=O)c1ccc(Oc2coc3cc(OCc4c(F)cccc4Cl)ccc3c2=O)cc1 2411267 FFFCHFOVTDJPBY-UHFFFAOYSA-N 468.864 6.134 0 40 JKAB biogenic CC(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2 2434598 AHMPSQHTRQHLSK-UHFFFAOYSA-N 457.788 7.574 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H](CC)NC(=O)OCc3ccccc3)c(Cl)cc12 2437527 PKNFJHIQCQMKHC-FQEVSTJZSA-N 471.937 5.399 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2cccc(OC)c2)cc1 2450050 FNKMVGZBHAGUET-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB CC(C)CCNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccc3c(c2)OCO3)[C@H]1c1ccsc1 2512905 SDYPYQHAINHCRM-ZEQRLZLVSA-N 462.571 5.124 0 40 JKAB CCOCCCn1c(SCC(=O)Nc2cccc(Oc3ccccc3)c2)nc2ccccc2c1=O 2632186 KIWFJJOUGRSXHF-UHFFFAOYSA-N 489.597 5.346 0 40 JKAB C[C@@H]1CCc2c(C(=O)OCC(=O)Nc3ccc(Br)cc3Br)csc2C1 2637335 YFQSJRHFPSZPCH-SNVBAGLBSA-N 487.213 5.193 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)s2)cc1C 2637345 BLVDDTIDCPWUQN-UHFFFAOYSA-N 492.674 6.113 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)COc3ncnc4sc5c(c34)CC[C@H](C)C5)c2C)cc1 2643020 IETHRSUHKKZARS-KRWDZBQOSA-N 489.641 5.747 0 40 JKAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1nc(-c2ccccc2Cl)cs1 2652544 OAGMAQCTRVREEO-SFHVURJKSA-N 488.362 7.211 0 40 JKAB Cc1cc(C)cc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccc(Cl)cc2)c1 2692679 IBAZDJVZVIWOSQ-UHFFFAOYSA-N 497.041 6.408 0 40 JKAB COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1CSc1nnc(-c2ccccc2)o1 2944621 BSJMMZPXVCLQTO-XMMPIXPASA-N 468.582 5.754 0 40 JKAB COc1ccc(CCn2c(SCc3c(F)cccc3Cl)nc3ccccc3c2=O)cc1OC 2970096 HQMFUANLRSZITI-UHFFFAOYSA-N 484.980 5.741 0 40 JKAB O=C(Nc1c2c(nn1-c1ccc(F)cc1)CSC2)c1cc(Br)ccc1Cl 3008131 SNWUUGLZVCAFHC-UHFFFAOYSA-N 452.736 5.426 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cc5c(C)nn(-c6ccccc6)c5s4)cc3)sc2c1 3212567 IFCWDKSZSLXIRP-UHFFFAOYSA-N 480.618 7.233 0 40 JKAB CCN(C(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)c1cccc2ccccc12 3235628 PBEFTOJUHAIUFB-UHFFFAOYSA-N 469.566 5.759 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N[C@H](C)[C@@H](c3cccs3)N3CCCC3)cc12 3265064 FHVVRMVZRQSQTH-VGSWGCGISA-N 450.633 5.412 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccccc1OC(F)F)N1C(=N2)C=Cc2ccccc21 3290194 HHNAQNJAWLBKPX-VWLOTQADSA-N 488.925 7.102 0 40 JKAB CCc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1 3292149 QDLLKDPEECUKER-SANMLTNESA-N 476.642 5.237 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)c2cc(Br)cc(S(=O)(=O)N3CCC(C)CC3)c2)cc1 3293325 MZMCVHHYBXCFDY-KRWDZBQOSA-N 493.467 5.636 0 40 JKAB O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccc(C2CCCCC2)cc1 3312805 USKTUAANYJRDHG-UHFFFAOYSA-N 495.572 5.714 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)n2)cc1 3330480 DOASMGGZTWEDAO-UHFFFAOYSA-N 477.615 5.067 0 40 JKAB CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)c3cccc(Br)c3)c2C1 3342442 NZRSRFYIQPIGHS-QGZVFWFLSA-N 480.402 6.188 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)c3ccc(F)c(F)c3)nnc2-c2cccnc2)c(C)c1 3415523 RAZRESIXTRQCQF-MRXNPFEDSA-N 450.514 5.588 0 40 JKAB Cc1ccc(-n2c(S[C@H](C(=O)c3ccccc3)c3ccccc3)nnc2-c2cccc(C)c2)cc1 3449205 CDQQRVSBVQARRC-NDEPHWFRSA-N 475.617 7.267 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(SCc4ccccc4Cl)ncnc32)cc1 3658744 CJYSHFFYHPGJJI-UHFFFAOYSA-N 457.986 7.042 0 40 JKAB CCOC1(OCC)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2OC1(OCC)OCC 5521199 VAJXWGDUJVNFCQ-UHFFFAOYSA-N 450.142 5.525 0 40 JKAB Cc1cc(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2c1 8383528 UGPCWXGDQWATOS-UHFFFAOYSA-N 478.979 8.217 0 40 JKAB COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4)c3C)noc1-2 8592943 OZGRYRLADAUFHS-UHFFFAOYSA-N 462.937 5.216 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCC(C)CC4)nn3)cc2)cc1C 8610198 MCRBNBQZAWGEDN-UHFFFAOYSA-N 450.608 5.106 0 40 JKAB COc1cccc2c1O[C@@H](c1ccc(OC(=O)c3ccccc3)cc1)N1N=C(c3ccco3)C[C@H]21 8717628 YQDIYJMKTNVAAP-KCWPFWIISA-N 466.493 5.750 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(OCc5cccc(C(F)(F)F)c5)ccc34)c(=O)oc12 8790817 YIPALCHWTXABGZ-UHFFFAOYSA-N 494.421 6.173 0 40 JKAB biogenic O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Br)cc1 8830990 GUBQAEPYCNXCEJ-UHFFFAOYSA-N 466.360 5.062 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)cc1 8831888 JGKVCPMTYPKNSD-UHFFFAOYSA-N 455.341 7.089 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2ccc(Cl)cc2Cl)o1 8832368 ZCCOOGUKJHWRFN-UHFFFAOYSA-N 469.290 7.125 0 40 JKAB O=C(C1CCCCC1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc2ccccc2c1 8833756 CNRFSDLTWITHPL-UHFFFAOYSA-N 487.621 6.767 0 40 JKAB O=C(Oc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1)c1ccccc1 8837773 YPUMUFUQGLONMK-XCZPVHLTSA-N 480.951 6.802 0 40 JKAB Fc1ccc(NC(=S)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccc(F)cc2)cc1 8856409 TVKFXIAPJNQMPV-NRFANRHFSA-N 472.358 6.275 0 40 JKAB CCOc1cc(C(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)cc(OCC)c1OCC 8893872 FIJAXACKMSJVJT-UHFFFAOYSA-N 480.011 5.273 0 40 JKAB COc1cc2c(cc1NC(=O)CSc1nc3cc(Br)cnc3[nH]1)oc1ccccc12 9009697 PUTDRSCUOWNBDS-UHFFFAOYSA-N 483.347 5.359 0 40 JKAB CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 9075525 JYHYKIMDUKQAET-SANMLTNESA-N 491.016 6.215 0 40 JKAB COc1ccc(CCN2C(=O)N(C3CCCCC3)[C@@H](N(O)C(=O)NC3CCCCC3)C2(C)C)cc1 9144961 UGEHXZKEDKZJEA-DEOSSOPVSA-N 486.657 5.146 0 40 JKAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1F 9225619 NNHDPXRUPWJVDM-DEOSSOPVSA-N 452.938 5.267 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2CC)cc1 9304875 KFAAEZLVDPOYLQ-AWEZNQCLSA-N 479.433 6.038 0 40 JKAB COc1cccc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(OC)c(OC)c2)c1 9327704 ZQSPJOQBRHZZIH-UHFFFAOYSA-N 465.889 5.392 0 40 JKAB CC(C)n1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1F 9329096 UFZGYOMOMRKXAD-UHFFFAOYSA-N 453.568 5.519 0 40 JKAB COc1ccc(NC(=O)CSc2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)cc1 9344585 OWYZMHPNIQDTKF-UHFFFAOYSA-N 495.048 6.395 0 40 JKAB COc1cccc(NC(=O)N2c3ccccc3N3C(c4c(C)c(Cl)c(C)c(Cl)c4C)=NON23)c1 9354570 LPUQRCDZCXYFJQ-UHFFFAOYSA-N 498.370 6.225 0 40 JKAB COc1ccc(C(=O)c2sc3nc(C(F)(F)F)c(C(=O)c4cccs4)cc3c2N)cc1OC 9355638 CQLQLHHWBHTOBR-UHFFFAOYSA-N 492.500 5.438 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3o2)cc1 9445425 MCACVSWRCKEMSZ-UHFFFAOYSA-N 497.576 5.568 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)cc1 9453475 VEFOUIWKLXKACY-JOCHJYFZSA-N 454.507 5.551 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(Oc4ccccc4)cc3)o2)c(OC)c1 9494793 BBMLGAQBZSDCMM-MRXNPFEDSA-N 477.542 5.665 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nnc1-c1ccccc1 9532865 DHQCEBVJEDEKSV-GOSISDBHSA-N 463.588 5.090 0 40 JKAB CCN1C/C(=C\c2ccccc2OCc2ccccc2)c2nc3ccccc3c(C(=O)O)c2C1 9612898 VAQQNZFDQXFGGC-CJLVFECKSA-N 450.538 5.888 0 40 JKAB COc1ccc(OC)c(-c2c([C@@H]3c4ccccc4C(=O)N3Cc3ccc(C)o3)c3ccccc3n2C)c1 9668908 FCEQZGUTYCZZEE-PMERELPUSA-N 492.575 6.509 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)CC(=O)Nc2c(C)cccc2C)cc1 9672099 OJZTUGOWGRMLTR-UHFFFAOYSA-N 454.574 5.235 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2c(-c3ccccc3)noc2C)c1 9782718 DAEHIVFAEYIMGF-UHFFFAOYSA-N 477.542 5.020 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OCc2cccc(C)c2)cc1 9905591 NIKKGEDTPMODKX-SANMLTNESA-N 481.556 5.102 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)ccc1OCc1ccccc1 10059399 NAEDPYYTCYMCFF-UQBPGWFLSA-N 476.642 6.916 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 10131095 HWGSWSJAAHENHX-AJTFRIOCSA-N 494.975 6.007 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(OC)cc1)c1ccccc1C 11451992 XRAJZLGWDPAKDH-UHFFFAOYSA-N 488.613 5.405 0 40 JKAB COC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)sc2c1CC[C@@H](C)C2 11903207 XVJVFTDEKMHYMX-CYBMUJFWSA-N 494.642 5.203 0 40 JKAB CCc1ccc2c(c1)[C@]1(Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN31)C(=O)N2 11990389 MRGPCFGLPBWICS-RDGATRHJSA-N 474.358 5.360 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 12285285 WWMXBNBLFSYJEN-FEILLLOWSA-N 488.965 7.455 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 12311655 SPPVVJGZBWMJGD-HSZRJFAPSA-N 452.385 6.519 0 40 JKAB Cc1cccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4cccc(Cl)c4)no3)c2=O)c1C 12415515 LMLHEPURHLEQSG-UHFFFAOYSA-N 462.937 5.091 0 40 JKAB COc1ccc(CCN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1OC 12479654 PDRDHIIICSLTMO-RUZDIDTESA-N 496.629 5.233 0 40 JKAB O=C(COc1ccc(Oc2ccccc2)cc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 12559811 PNLTZLDKJAKWCK-UHFFFAOYSA-N 453.582 6.964 0 40 JKAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 12564011 DZMYGAUNAPHNAK-QHCPKHFHSA-N 481.474 5.551 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccc(F)cc1Cl 12565647 KOZWZXLQPDYLIT-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@@H]2C)cc1 12632219 UYMWPGBBZUJYKW-UWJYYQICSA-N 463.607 5.415 0 40 JKAB CCc1ccc(-c2noc(CSc3nnc(-c4cccnc4)n3-c3ccccc3C)n2)cc1 12633703 BPGXNURGOQNEAE-UHFFFAOYSA-N 454.559 5.542 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl 12760837 DYIFBOBSLOYIBS-HNNXBMFYSA-N 484.412 5.815 0 40 JKAB COc1ccc(C(=O)N[C@H](C(=O)Nc2nc3ccc(SC(F)F)cc3s2)C(C)C)cc1 12852065 BSGUZLZSFASISY-KRWDZBQOSA-N 465.547 5.013 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N(C)Cc3ccccc3Br)CC2)c2ccccc12 12925744 RHODPJKAJLJUMK-UHFFFAOYSA-N 495.417 5.122 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4c5ccccc5C[C@@H]4C)c3)n2)cc1 13041814 DHMNEKDXVDJLQJ-SFHVURJKSA-N 489.622 5.511 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3sc4c(c3c2=O)CCCC4)c1 13100320 XCKQVIZEGUPHOC-UHFFFAOYSA-N 485.634 6.091 0 40 JKAB COc1ccc([C@@H](C(=O)NCc2ccccc2)N(CCc2ccccc2)C(=O)Cc2cccs2)cc1 13496574 LTTDNSXQFCUGIF-LJAQVGFWSA-N 498.648 5.428 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499573 UGTHZGAXJZPOQZ-MUUNZHRXSA-N 498.675 6.180 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500753 KKCNXPIXTUKWNN-DEOSSOPVSA-N 472.637 5.164 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1ccc(C(C)=O)cc1 13502109 XCJMRUPHBBQBSE-MUUNZHRXSA-N 499.611 5.520 0 40 JKAB Cc1occc1C(=O)N(Cc1ccccc1Cl)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 13503543 ZECSAXRLOFPVBL-RUZDIDTESA-N 482.983 6.213 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13676938 FEIJCCZCJCYFTL-LBPRGKRZSA-N 496.243 5.481 0 40 JKAB C[C@H](NC(=O)c1ccccc1NS(=O)(=O)Cc1c(Cl)cccc1Cl)c1ccccc1 13681758 GCFDFXZIILXNBJ-HNNXBMFYSA-N 463.386 5.426 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)cc1 13842139 GRXRUKADIZACIH-UHFFFAOYSA-N 484.931 5.360 0 40 JKAB COc1cccc(-c2c([C@@H]3c4ccccc4C(=O)N3C3CCCCC3)c3ccccc3n2C)c1 13943873 HBEXJCLBCIVAKO-LJAQVGFWSA-N 450.582 6.732 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(N2CCCC2)c(Cl)c1 14273157 IGZWXRQIKMEQOB-VMPITWQZSA-N 461.776 7.159 0 40 JKAB COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 14401028 MQRYKJSIXZAUSM-UHFFFAOYSA-N 488.993 5.256 0 40 JKAB CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC[C@@H]2C)sc2c1CC[C@H](C(C)(C)C)C2 15946802 OMJDTVYJYGLVRT-FPOVZHCZSA-N 495.733 6.527 0 40 JKAB CCCCc1c(O)nc(SCC(=O)Nc2cccc3ccccc23)n(-c2ccccc2OC)c1=O 15979760 VVBKWQFTDIHULB-UHFFFAOYSA-N 489.597 5.173 0 40 JKAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)N23)cc1 16042409 REBDNGNSDPWJKJ-VWNXMTODSA-N 485.927 5.091 0 40 JKAB biogenic CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(C)cc2)c(NC(=O)/C=C/c2ccccc2Cl)c1 16044976 PHQWGMFNLMEXOS-SFQUDFHCSA-N 499.032 6.123 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@]2(S1)c1ccccc1C(c1ccc(C)cc1)=NN2c1ccccc1 16292174 CMEBJZDRRDAVRA-SSEXGKCCSA-N 488.616 6.534 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1cccc(F)c1 16493751 UITOIYNGPXMTBU-UHFFFAOYSA-N 465.575 5.196 0 40 JKAB CC1(C)C[C@H](NC(=O)NC2CCCCCCC2)C[C@@](C)(CNC(=O)NC2CCCCCCC2)C1 16577713 VOCWPTWPKRAUBR-RBJSKKJNSA-N 476.750 6.396 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)c1ccccc1SCc1c(C)noc1C 16787316 JGWSXVUAOOCLMF-QGZVFWFLSA-N 454.548 5.085 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1-c1ccccc1 16789342 RNDWCTUIEZXAGA-UHFFFAOYSA-N 458.587 5.448 0 40 JKAB CCOc1cc(C(=O)NCCc2csc(-c3cccc(C)c3)n2)cc(OCC)c1OCC 17307055 RJJUCJVSXCRQGF-UHFFFAOYSA-N 454.592 5.287 0 40 JKAB Cc1ccc(SCCNC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 20234495 VJIFSVFAKLXTQJ-UHFFFAOYSA-N 489.062 5.061 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(C)cc3)c(N3CCN(c4ccccc4)CC3)c2c1 20382043 CCBRZHAOVMHWLW-UHFFFAOYSA-N 487.625 5.101 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)sc2c1 20411505 AKNTVPIIHPDOOO-UHFFFAOYSA-N 454.935 6.419 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20458626 GMOIWVZJINXMBU-UHFFFAOYSA-N 498.004 5.019 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 20487221 BSECFPXZFUIECE-SANMLTNESA-N 480.630 5.179 0 40 JKAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20495658 YLRUSNNLDXGDFN-LJQANCHMSA-N 487.021 5.038 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3cccc(Cl)c3)CC2)N=C1c1ccc(C)c(C)c1 20578436 ABPTWAGTRMBNAR-UHFFFAOYSA-N 455.027 5.935 0 40 JKAB CN(C(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)c1ccccc1 20894828 RXRQWTMWSDJKJS-UHFFFAOYSA-N 468.003 5.957 0 40 JKAB Cc1ccc2c(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cccc2n1 21595694 IZSUYCFKANGOCY-UHFFFAOYSA-N 450.361 5.586 0 40 JKAB Fc1ccccc1COc1ccc2ccccc2c1CNCCCSc1nnnn1-c1ccccc1 22109019 UFWSXFNUUGSENU-UHFFFAOYSA-N 499.615 5.806 0 40 JKAB CC(C(=O)OCc1ccc(-c2cccc(Cl)c2Cl)o1)(c1ccccc1)c1ccccc1 22531536 WUWICGZTUDURLI-UHFFFAOYSA-N 451.349 7.303 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)cc1C 22606119 LVFAWGJSTIVSGR-LEWJYISDSA-N 462.615 5.243 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3cccc4ccccc34)c2)cc1 22738772 SYLYNSOQOZSSMM-UHFFFAOYSA-N 481.621 6.516 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1csc(-c2cccc(F)c2)n1 23123565 BDNOAEVSAZUWPH-UHFFFAOYSA-N 491.544 5.400 0 40 JKAB CCCCOc1cccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)c1 24193209 VFIQCXFFHYRBCC-XMMPIXPASA-N 477.582 5.505 0 40 JKAB O=C([C@H]1Cc2cc(Cl)ccc2O1)N(Cc1ccccc1)c1nnc(SC(F)F)s1 24766016 RMLQBPCMRIIQIZ-OAHLLOKOSA-N 453.923 5.043 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1 25394285 NUVDHDNUPRUTDO-GOSISDBHSA-N 484.691 6.163 0 40 JKAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccco2)cc1)N1CCCCCC1 27019065 BNSDNNPQIPCFDZ-RQZHXJHFSA-N 493.654 5.655 0 40 JKAB Cc1ccc(-c2nc(CCNC(=O)c3oc4ccc(Br)cc4c3C)cs2)cc1 27994932 JLWMKULXLNFREC-UHFFFAOYSA-N 455.377 5.908 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)cc1 30850605 VVXMQPKXBVRUIV-UHFFFAOYSA-N 487.419 5.800 0 40 JKAB CC(=O)c1ccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N(C)Cc3cccnc3)C[C@H]2C(C)C)cc1 30881864 NCZHCBWHEQEROY-KLJDGLGGSA-N 490.648 5.309 0 40 JKAB biogenic,in-vitro Cn1ccnc1[C@@H](NC(=O)c1ccc(Oc2cccc(Br)c2)nc1)c1ccc(F)cc1 32926180 PQTDZFGNMHGZLF-NRFANRHFSA-N 481.325 5.028 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 33141806 HYYMIWQTPYCNCW-UHFFFAOYSA-N 478.595 5.926 0 40 JKAB Brc1ccccc1/C=C(/c1nc(-c2ccccc2)cs1)c1nnc2n1CCCCC2 33383940 HFHFXISCUZCCFW-XDJHFCHBSA-N 477.431 6.479 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)cc1 33430519 MYIBPJNWVWTUNC-UHFFFAOYSA-N 486.593 6.159 0 40 JKAB Cc1ccc(N2[C@@H](c3ccc(Cl)cc3)Oc3c(ccc4ccccc34)[C@H]2c2ccc(Cl)cc2)cc1 33903992 ONWHVQIDBHBKFS-BVRKHOPBSA-N 496.437 9.142 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=O)COc2c(C)cc(Br)cc2Br)c1 34930163 YOVSTEHQFQXMGN-UHFFFAOYSA-N 498.215 5.666 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Br)cc3)cnc2SCc2ccc(F)cc2)cc1 44086658 PGWHHKNWJXTBCV-UHFFFAOYSA-N 453.380 7.042 0 40 JKAB C[C@@H](NC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1)c1cccc(NC(=O)c2ccccc2)c1 46776874 DSJWQUWOSQUQGE-LJQANCHMSA-N 481.527 5.821 0 40 JKAB CCC1=NN(c2ccccc2)[C@@]2(SC(C(=O)OC)=NN2c2ccc(C)cc2)c2ccccc21 59122352 YTEPGPOAOYNRGU-SANMLTNESA-N 456.571 5.480 0 40 JKAB O=C(Cc1cc2cc(Br)cc(Br)c2oc1=O)c1ccc(-c2ccccc2)cc1 59474346 BDOQLXSSMNPOFP-UHFFFAOYSA-N 498.170 6.410 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C/C(=O)Nc2nc(CC(=O)O)cs2)cc1 62715911 VHWUSTOPZGYOML-RMKNXTFCSA-N 487.375 5.072 0 40 JKAB Cc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)c1C 64985533 TWGNREFGVAPASU-RUZDIDTESA-N 478.614 5.196 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n(C(C)C)c(=O)c2[nH]1 67235948 JFVXTDQVQDWQSG-UHFFFAOYSA-N 458.893 5.017 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1ccc(-c2ccc(F)c(Cl)c2)o1 72229934 ZEEIDWAJUGIPDP-HSZRJFAPSA-N 456.300 6.727 0 40 JKAB O=C(CSc1nnc(CSCc2ccccc2Cl)n1C1CCCCC1)c1ccc(O)cc1 72411034 MQILMAYJMNEQSK-UHFFFAOYSA-N 488.078 6.551 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(-c3nc4ccccc4s3)s2)cc1 89552957 SXZJICNJCFNCQX-CYBMUJFWSA-N 465.556 5.167 0 40 JKAB COc1cc([C@@H]2CC(=O)Oc3ccc4c(C)cc(=O)oc4c32)ccc1OCCc1ccccc1 96222743 IMNOMQXASNASMB-NRFANRHFSA-N 456.494 5.173 0 40 JKAB biogenic C[C@H](C(=O)Nc1ccc(I)cc1Cl)c1cccc(C(=O)c2ccccc2)c1 98073279 NTQMMFMIMFGYAE-AWEZNQCLSA-N 489.740 5.918 0 40 JKAB CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@H]13 100744800 FYZFYVOGEUZQNZ-XTSGDOFHSA-N 491.628 5.407 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(Cl)cc1Cl 101371718 WHRHGABWYLCPHD-MYUZEXMDSA-N 477.391 7.563 0 40 JKAB COc1ccc(-c2cs/c(=N/C3CCCCC3)n2CCc2c[nH]c3ccc(Cl)cc23)cc1 101379390 OWJIFKQKNYITSO-PBBVDAKRSA-N 466.050 6.836 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c3cc(Br)ccc3n2)c(C)c1 101987137 YYAVAIXCRFRQOA-JPAWQOSXSA-N 477.446 6.836 0 40 JKAB COc1cc2c(cc1NC(=O)CC13C[C@@H]4C[C@H](CC(Br)(C4)C1)C3)oc1ccccc12 105201597 OEQNDTSASAXFJH-LROCSFEJSA-N 468.391 6.657 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1 106681069 LAVOYEBNGHZOGO-HAHDFKILSA-N 458.539 5.249 0 40 JKAB O=C(Nc1cccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1)c1cccc(Cl)c1 107699974 NAGLPAQMCJJIFQ-UHFFFAOYSA-N 475.784 7.366 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=C(Cc5ccccc5)C[C@]4(C)[C@H]3CC[C@@]21C 118932786 YLFXVZMWSUYSKE-LQQXKCBHSA-N 460.790 9.887 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccccc1Cl 197340223 ITPMONYABVBCCX-UHFFFAOYSA-N 479.030 6.540 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccccc1 216379603 VCUQKAXBVRIIFL-NRFANRHFSA-N 456.995 5.639 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1 222733103 CPGAMTRZZYJXMO-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222752228 UISLMEMUOQPPOJ-MHZLTWQESA-N 460.593 5.089 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 222932443 LRJGZPCLXQFINN-QGZVFWFLSA-N 487.427 5.857 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)c2C)cc1 222943087 IEFQWRCQSMDPMU-HXUWFJFHSA-N 462.615 5.474 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 223024700 PVYXIBZKMOSPMK-MHZLTWQESA-N 493.047 5.303 0 40 JKAB O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223366177 JOBLATMSIVIGFK-SSEXGKCCSA-N 478.592 5.194 0 40 JKAB O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223427104 CYYVBGXNVAKLLS-IXCJQBJRSA-N 491.031 5.338 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223447797 BXLNLFGKZAKURW-HXUWFJFHSA-N 453.385 5.397 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(OC)cc1 223470949 PLIITUFPUALKIY-FIPFOOKPSA-N 472.629 5.101 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223613146 DDRIRUJSPPKIGX-RUZDIDTESA-N 466.666 5.647 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccc(C(C)(C)C)cc1 224185285 BNGGYNTYFGYOEM-UHFFFAOYSA-N 476.592 5.673 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 224187008 QOKWGXJFUOKNLP-XMMPIXPASA-N 457.014 5.202 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224248945 ZXWYKIQINQHDEI-MUUNZHRXSA-N 486.656 5.491 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccc2ccccc2c1 224313755 RNGJQQHJQBDUMI-UHFFFAOYSA-N 480.333 6.581 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 224317456 HNIOCZDHEXIIME-DEOSSOPVSA-N 482.983 5.024 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 224364468 FLCUTVVTWKDENF-QHCPKHFHSA-N 457.014 5.202 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 224413067 KISPUGJBWGPCKO-GOTSBHOMSA-N 484.383 6.965 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224446263 NGNVPECYBCFCFS-GOTSBHOMSA-N 459.502 5.356 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224529314 APXOPIIGLOMPHZ-SXOMAYOGSA-N 468.626 5.734 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224738432 GAOVLTGFUZGUDF-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224782562 HLNRCWOHCZGQTF-GDLZYMKVSA-N 484.640 5.327 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 224900602 GJADZKYOJWLGLJ-RUZDIDTESA-N 499.438 5.537 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225044509 AQDDVIPYHDBGSX-FGZHOGPDSA-N 485.628 5.221 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)N[C@H](C)CC)c(Br)c1 225118677 UQGPADIRCVCIAV-MOPGFXCFSA-N 489.454 5.031 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 225174336 DYXAWBPUMZEJCL-IRXDYDNUSA-N 467.462 5.808 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CC)c2C)cc1OC 225183841 OTFWYMXIZIERDI-LOSJGSFVSA-N 477.634 5.054 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225217990 HDVQHBOBISOJGN-HSZRJFAPSA-N 479.423 5.931 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 225245303 JQXFBHFKTPQXQC-NRFANRHFSA-N 495.845 5.123 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225341946 BFNRUCGOTXTXJA-NDEPHWFRSA-N 492.704 6.182 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 225433535 ZTXQLDCNYIAWGQ-AREMUKBSSA-N 495.088 5.989 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225483005 PXPHAGKUWVRUCA-LXFBAYGMSA-N 456.630 5.931 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225605806 ZYQCAOQVYKDBAJ-CYFREDJKSA-N 473.057 5.738 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 225643965 OHBCGBOGFZDLSM-VGSWGCGISA-N 465.034 5.434 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 225687869 HLBHJMJCTGYUJU-MHECFPHRSA-N 493.475 6.218 0 40 JKAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccc(CSc4ccccc4)cc3)ccc21 225706560 SXMSPQMWFKMRPL-UHFFFAOYSA-N 470.641 5.737 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 225748328 QBVSLLHXUDMKHU-BTYIYWSLSA-N 453.385 5.397 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cccc(Cl)c3Cl)ccc2n1Cc1ccc(Cl)cc1 225787769 ASENRHLMCQXREF-UHFFFAOYSA-N 499.828 5.872 0 40 JKAB C[C@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991726 JINSJABUBFNSBB-KRWDZBQOSA-N 476.065 5.836 0 40 JKAB Nc1nnc(-c2cc(Cl)c(OCc3ccc(Br)cc3)c(Br)c2)o1 226341933 KBSCFLFVKLACFK-UHFFFAOYSA-N 459.525 5.076 0 40 JKAB C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]43C)[C@H]12 252515737 NBGQZFQREPIKMG-XGXVRQNGSA-N 456.711 7.090 0 40 JKAB biogenic,in-vitro Cc1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)c2c(C)noc2n1 257238002 HJDSCAMSKZGPSB-QGZVFWFLSA-N 450.926 5.092 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1SC)c1ccc(Cl)cc1 408554202 BVAGONVLYJWRGH-UHFFFAOYSA-N 491.034 5.213 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccccc1F 408555630 GQRMPPRVQIXXIY-XMMPIXPASA-N 457.954 6.235 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408563175 JXFWCDKEDWUKJI-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB CS(=O)(=O)N(CC(=O)NC(c1ccccc1)c1ccccc1)c1ccc(Oc2ccccc2)cc1 408608542 NYCKYTXTOHPHTC-UHFFFAOYSA-N 486.593 5.151 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Br)cc1 408613639 ZEDZGMWKGDXLFT-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1Cl)C1CCCCC1 408618219 DNUAZROTYHJNIK-UHFFFAOYSA-N 485.433 5.273 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccccc3C)cc2)cc(Br)c1OCC 408623449 TYBWUKYATFNTPI-UHFFFAOYSA-N 470.363 6.600 0 40 JKAB O=C(O)/C(=C/c1cccc(OCc2ccc(Cl)cc2)c1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408632073 DCIGPRAAQIIFAS-BKUYFWCQSA-N 498.391 6.575 0 40 JKAB CCn1c(S/C(=C\c2cc(Br)ccc2O)C(=O)O)nnc1-c1ccc(Cl)cc1 408634152 PRVAUPGTFVFCFV-YBEGLDIGSA-N 480.771 5.304 0 40 JKAB Cc1ccc(C)c(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1 408643675 BIQPRVDKBRFKPZ-UHFFFAOYSA-N 479.363 6.621 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)c3ccccc3n2)cc1 408643842 CIIRAYBIZRBHKG-UHFFFAOYSA-N 496.563 5.819 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3c(C)cccc3C)cc2)cc1 408647079 SKFKDUBOIIQPRX-UHFFFAOYSA-N 488.540 5.199 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)Nc4ccc(C)cc4)cc3)C(=O)[C@H]2C1 408683381 MRTODUGUCHBANY-ZCYQVOJMSA-N 493.563 5.345 0 40 JKAB Cc1ccc(C(=O)C[C@H](C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408688692 WTHTXJFAHRXURW-HSZRJFAPSA-N 485.399 5.364 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2cc(C)ccc2C)c1 408697463 JNUSHBNNMZPVAM-UHFFFAOYSA-N 459.933 5.553 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2cc(Br)ccc2O)C1=O 408805438 KBKHUEJDQVJQGU-APUJPAGKSA-N 472.428 6.209 0 40 JKAB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2sc3ccccc3c2Cl)c(C)c1 408842007 HTMZMWHLXQBPHZ-UHFFFAOYSA-N 474.969 6.072 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3c(C)n(Cc4ccccc4)c4ccccc34)C2=O)c1 408936620 PILRNKRXDCOFMI-QQXSKIMKSA-N 495.604 5.981 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)F 408957752 VQQMAHUCOAIZMB-ADLMAVQZSA-N 497.247 5.284 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C1=O 409015016 RHZOATYGWKEOFH-LUILSVGHSA-N 486.420 7.560 0 40 JKAB Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 409019308 YQNAULFZVPKGSF-UHFFFAOYSA-N 477.413 5.174 0 40 JKAB O=C1/C(=C/c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)NC(=S)N1C1CCCCC1 409088633 GPISMBVVBQLKQS-BOPFTXTBSA-N 454.901 6.009 0 40 JKAB CCOc1cc(/C=C\[N+](=O)[O-])cc(I)c1OCc1ccc2ccccc2c1 409091840 SKDYCJFPEWNBCU-KTKRTIGZSA-N 475.282 5.670 0 40 JKAB CCOc1cc(Br)c(C[C@@H]2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC 409160362 HCNGFCBYYWXKHY-SFHVURJKSA-N 484.799 5.317 0 40 JKAB COc1ccc(-c2sc(NC(=O)CCC(=O)c3ccc(C)cc3)nc2-c2ccccc2)cc1 409207035 ZFDPSAAXHKAKQC-UHFFFAOYSA-N 456.567 6.396 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1ccccc1Cl 409227860 SDWMGHHZTAIXFQ-VGOFMYFVSA-N 457.722 5.027 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O 409235052 NQRRKVXVHNUUED-NTEUORMPSA-N 458.786 6.293 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccccc3)cc2Br)C1=O 409247356 NFGOIFBZIKYMNP-UDWIEESQSA-N 476.392 5.873 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 409263546 HNXIQELNAZNXJB-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccc(C)cc1 409352674 XWCNNFZNBFVGAI-UHFFFAOYSA-N 459.413 5.384 0 40 JKAB Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N(Cc3ccccn3)c3ccc(Cl)cc3)C2)c1 515623761 CPRFXRQISIVROW-NRFANRHFSA-N 461.993 5.437 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc(F)cc3)CC2)C1 643588834 MPJXDDPTQLGOAZ-UHFFFAOYSA-N 466.641 5.956 0 40 JKAB CCCC(=O)Nc1ccc2nc(S[C@H](CC)C(=O)Nc3ccc(C(C)=O)cc3)sc2c1 624683 NPIXHXLATGJUQP-LJQANCHMSA-N 455.605 5.747 0 40 JKAB CC(=O)CSc1nnc(Cn2c(-c3cccs3)nc(-c3ccccc3)c2-c2ccccc2)n1C 642619 RICDXZHGDLPYPY-UHFFFAOYSA-N 485.638 5.804 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F)N1CCCCCC1 714911 JHLGEGSPKXCOGV-GJZGRUSLSA-N 461.315 5.866 0 40 JKAB CCc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 865892 QFWOHBZWQNRCLF-HIFRSBDPSA-N 454.905 6.073 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 922495 JTBIUAMUNNJXHX-MHZLTWQESA-N 492.641 5.618 0 40 JKAB C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5cccc6ccccc56)nnc4c23)C1 929553 VBZWPWFKBSXZMC-CQSZACIVSA-N 459.600 5.348 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)[C@@H]2COc3ccccc3O2)o1 931119 TTXMBTBHLDCUEK-DQEYMECFSA-N 494.613 5.008 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2-c2ccccc2)c(C)c1 996466 KJSLMCRTTFGSML-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB COc1ccc(-c2ccc(SCC(=O)N3c4ccccc4CCc4ccccc43)nn2)cc1OC 1332370 ZKJFOKYNSVIHGH-UHFFFAOYSA-N 483.593 5.716 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCO3)cc1 1333818 QUUSBUUEKPVTGP-MHZLTWQESA-N 490.625 5.415 0 40 JKAB COc1ccccc1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)c1cccc(Cl)c1 1359631 SNHJIUWMRBRTER-UHFFFAOYSA-N 460.961 5.650 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCC(=O)N(c4ccccc4)c4ccccc4)n12)CCCC3 1372255 OQJUFDGXYSKSTO-UHFFFAOYSA-N 485.638 5.983 0 40 JKAB Cc1cccc(Cn2cnc3c(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c(C)c(C)cc32)c1 1388569 YMRIPCDUZZQSLB-UHFFFAOYSA-N 473.520 5.829 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1nc(-c2cccs2)ncc1S(=O)(=O)c1ccccc1 1390142 ZOFKXFRJOCNUGK-UHFFFAOYSA-N 475.620 6.137 0 40 JKAB aggregator COc1ccc2c(c1)c(CC(=O)Nc1cc(C)cc(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1 1431609 SWCDSDWWJCNVEV-UHFFFAOYSA-N 460.961 6.098 0 40 JKAB CC1(C)CC(OP(=O)(OC2CC(C)(C)N(O)C(C)(C)C2)c2ccccc2)CC(C)(C)N1O 1556667 WFWZAOADQXOQRZ-UHFFFAOYSA-N 468.575 5.360 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1619901 BHYOQNUELFTYRT-XWEJYCMRSA-N 466.728 7.216 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCc1ccc(Cl)cc1 1828698 VFPZRYHMZOWIGX-UHFFFAOYSA-N 462.929 6.334 0 40 JKAB biogenic CCC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(CC)cc4)nc4ccccc34)c2C(N)=O)C1 2085583 CVKGJWYQOFFWRT-LJQANCHMSA-N 497.664 6.782 0 40 JKAB CCCSc1nc(SCC(=O)c2ccccc2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2220576 UGKWREGRWCNNHA-QHCPKHFHSA-N 458.674 6.410 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4cccc(F)c4)n(-c4ccccc4)c(=O)c23)CO1 2225641 KOQKDFYSBCWJJQ-UHFFFAOYSA-N 452.576 5.730 0 40 JKAB Clc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2cccc(Cl)c2)cc1 2339604 KVJHWPKDYZOARC-UHFFFAOYSA-N 491.241 7.296 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccccc3Cl)c3nc4ccccc4nc23)cc1 2373709 BZUXQEAGQOCANR-UHFFFAOYSA-N 462.962 5.010 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5ccccn5)n4C)cc3)sc2c1 2378446 OQISATVXDRQJFD-UHFFFAOYSA-N 472.599 5.193 0 40 JKAB CC[C@@H](C)OC(=O)c1c(N)n(-c2ccc(OCc3ccccc3)cc2)c2nc3ccccc3nc12 2426176 OKKWNEWBCRSCCB-GOSISDBHSA-N 466.541 5.690 0 40 JKAB Cc1nn2c(-c3cccc(NC(=O)c4cccc(Br)c4)c3)nnc2c2ccccc12 2427645 FXQAHDUGVAKHLP-UHFFFAOYSA-N 458.319 5.268 0 40 JKAB Cc1cccc(-c2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2ccc(Cl)cc2)c1 2443888 TXOYWTBQBMTHFC-UHFFFAOYSA-N 459.924 7.207 0 40 JKAB CCOc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(OC)cc3)c1C2 2689886 CCIOAIJKGMGGGR-UHFFFAOYSA-N 499.592 5.978 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)ccc1O 2704271 NRHYDBAUSSDKQA-XMMPIXPASA-N 491.927 5.305 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5Cl)CC4)ncnc32)cc1 2714399 CJKVUOJSWISHAT-UHFFFAOYSA-N 480.015 6.376 0 40 JKAB CCc1c(-c2cccc(OC)c2)nn(Cn2nc(C)c(Cl)c2C)c1-c1cccc(OC)c1 2733519 BYGOHSILZKZQDQ-UHFFFAOYSA-N 450.970 5.769 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1)c1ccc(Cl)cc1Cl 3051015 DMEXRUYHBZCKKQ-UHFFFAOYSA-N 485.186 5.841 0 40 JKAB CC(C)COc1ccc(C(=O)N/C(=C/c2ccc(OC(C)C)cc2)C(=O)Nc2ccccc2)cc1 3144956 GZWRLRKQHWKCHX-OVVQPSECSA-N 472.585 5.918 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)ccc21 3203046 WXYOBCHOMJOGQN-UHFFFAOYSA-N 461.587 5.241 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)Nc1ccccc1C(F)(F)F 3263939 SPZFLPSXXVYVIV-INIZCTEOSA-N 496.942 5.527 0 40 JKAB O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)C(c1ccccc1)c1ccccc1 3275875 VGKBMEQETGJCDE-UHFFFAOYSA-N 463.577 5.633 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1c(F)cc(F)cc1Br 3364520 UFHUNFCFBOWKBV-UHFFFAOYSA-N 491.317 5.299 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(Nc4ncnc5ccccc45)cc3)n2)cc1 3383160 AMHXHMOSDNQRQL-UHFFFAOYSA-N 453.527 5.758 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(C(C)C)C(C)C)nnc2-c2ccc(OC)cc2)cc1 3402178 ROTBXXJNHZQDFI-UHFFFAOYSA-N 468.623 5.079 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc3C)cc12 3656780 AVBNLANSRHHGPY-UHFFFAOYSA-N 495.528 5.319 0 40 JKAB CO[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@H](C)C1=O 5014955 KGBLDPDOHCHVMI-BPKDZKMISA-N 456.755 8.082 0 40 JKAB COc1ccccc1NC(=O)c1sc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2c1N 6246435 QZKFKGGMNCOLPH-UHFFFAOYSA-N 465.578 6.782 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)c4ccccc4n3)[C@H](c3ccccc3)C2)cc1 8426515 MUHFHLQDVLKFPZ-NDEPHWFRSA-N 490.994 7.315 0 40 JKAB O=C(c1ccc(Br)cc1)[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN12 8426707 BVOZLMIJXSZLEV-REWPJTCUSA-N 467.750 5.855 0 40 JKAB COc1ccc(/C=C/c2ccc3cccc(OCc4ccccc4Cl)c3n2)c(OC)c1OC 8453164 IUFZVWUKRIZZNA-NTCAYCPXSA-N 461.945 6.663 0 40 JKAB COCCn1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nnc1-c1ccc(Cl)cc1 8750100 HJTGBQNQQHQGQA-UHFFFAOYSA-N 467.978 5.132 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O 8755228 CJYZXKQLOQWPFJ-HSZRJFAPSA-N 480.612 5.561 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=O)COc4cccc5ccccc45)cc3n2)cc1 8832152 AGOQKSZJUUTBAB-UHFFFAOYSA-N 450.542 5.934 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccc(C)cc4o3)c2)cc1 8835171 AHOANTQUKVBDKI-UHFFFAOYSA-N 475.570 5.815 0 40 JKAB COC(=O)c1ccc(COc2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccccc2)cc1 8855269 ZIUKRNMKFLTXGP-UHFFFAOYSA-N 452.432 5.924 0 40 JKAB CCc1cc(=O)oc2cc(C)cc(OC(=O)C3CCC(CNC(=O)OCc4ccccc4)CC3)c12 8951963 QFOJHJABMTUAFT-UHFFFAOYSA-N 477.557 5.302 0 40 JKAB biogenic CC(C)c1ccc(NC(=O)Cn2cnc3scc(-c4ccc5c(c4)CCCC5)c3c2=O)cc1 9041018 KQOJBYAIRULLHW-UHFFFAOYSA-N 457.599 5.766 0 40 JKAB C[C@H](Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)C(=O)Nc1ccc2c(c1)OCO2 9051583 BKFMMLJKNVDSTG-JTQLQIEISA-N 451.982 5.165 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3O)nc2c1 9064868 LUJSNNWDGGMRHU-UHFFFAOYSA-N 451.935 5.597 0 40 JKAB Cc1ccccc1OCC(=O)NC(=S)NCc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 9142297 BRNOCSXOSWUSSK-UHFFFAOYSA-N 473.598 5.496 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5cccc6ccccc56)nc4c32)cc1 9159881 VMHWTNNVNDLSID-VWLOTQADSA-N 472.504 5.945 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)c1 9226452 RXMWBBQYDAMHOF-UHFFFAOYSA-N 480.362 6.102 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 9233422 RAIJIXXIAVUDGH-UHFFFAOYSA-N 497.424 5.584 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1 9238377 MBPDFVDQQPBHEQ-YADHBBJMSA-N 459.550 5.099 0 40 JKAB C[C@H](c1ccccc1)N(CC[C@@H](Cc1ccccc1)[C@@H]1CCOC(C)(C)C1)C(=O)c1ccco1 9242964 OGCVPMGFIMELPP-DURWQBQJSA-N 459.630 6.937 0 40 JKAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N(Cc1ccccc1)c1ccccc1 9341600 QXKPJZNMNBKRBV-UGKGYDQZSA-N 466.463 5.983 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccc3ccccc3c2)s1)Nc1ccccc1C(F)(F)F 9368335 BZDFENRNHAZUIE-UHFFFAOYSA-N 488.516 5.693 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(C4CC4)n3-c3ccccc3)cc2)cc1 9379306 RYOXNMKUNUOEAV-UHFFFAOYSA-N 499.596 5.136 0 40 JKAB CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cccc(Oc2ccccc2)c1 9409110 FDMILFAJWSIMLM-NDEPHWFRSA-N 483.568 5.935 0 40 JKAB CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCCC(C)C)c(OCC)c1 9409242 ZRLKPKLOBXSLGT-SANMLTNESA-N 463.578 5.561 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 9445199 XSXXVJNISMJIFG-UHFFFAOYSA-N 487.606 5.523 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-c3nccs3)cc2)c1 9466552 HJRXSJSXGTXWEQ-UHFFFAOYSA-N 498.029 5.537 0 40 JKAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N1CCC[C@H](c2nc3ccccc3s2)C1 9516182 AVZQMRCPYNQDTI-INIZCTEOSA-N 499.662 5.397 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NCc1ccc(Cl)cc1Cl 9631899 VXZZZTQXUBTWFN-UHFFFAOYSA-N 469.703 5.117 0 40 JKAB COc1cccc(N(C(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c2nc3ccccc3s2)c1 9634354 MEKMFUFISZNMEF-LJQANCHMSA-N 457.555 5.018 0 40 JKAB COc1cc(C(=O)Nc2nc3nc(-c4ccccc4)cc(C(F)(F)F)c3s2)cc(OC)c1OC 9635126 QSUXLDXNFSVDGC-UHFFFAOYSA-N 489.475 5.655 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2S[C@@H](C(=O)NC2CC2)c2ccccc2)c1 9669444 APFBVOJSDURNEZ-RUZDIDTESA-N 454.599 5.279 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c(C)n1-c1nnc[nH]1 9669521 OPRVZPPWBLRFML-UHFFFAOYSA-N 482.013 5.214 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)N1CCc2ccccc21 9671176 FWUKPCXJUPQCMZ-INIZCTEOSA-N 461.978 5.053 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2ncnc3c2cnn3-c2ccccc2)cs1 9698362 NZYUZSIXUZAMKY-UHFFFAOYSA-N 472.599 5.054 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(oc3ccccc32)c1=O 9749329 ODODZACLUUKVNM-UHFFFAOYSA-N 475.492 5.692 0 40 JKAB O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)Nc1cc(Cl)cc(Cl)c1 9784971 LMZFFIXUISSPGS-UHFFFAOYSA-N 455.754 5.929 0 40 JKAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(CC)cc3)c(=O)c3cc(OCC)ccc32)cc1 9855982 SRSMCVQFSWAORJ-UHFFFAOYSA-N 498.579 5.231 0 40 JKAB O=C(O)c1cc(NCc2cc(Cl)ccc2OCc2ccc(F)cc2)ccc1N1CCOCC1 9892680 BMDOWRLSZXMXJX-UHFFFAOYSA-N 470.928 5.205 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(OCc3ccc(Cl)cc3)c2)n2ncnc2N1 9906889 TZWQGIJMVBZWSH-DEOSSOPVSA-N 471.948 5.438 0 40 JKAB COc1cc(/C=C/C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc(Cl)c1OC(C)C 9990770 STZQPCQLQZRKBK-QPJJXVBHSA-N 499.991 5.042 0 40 JKAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1C(=O)N1CCCCCC1 10275952 VDAGCAGPXCNIQZ-LJQANCHMSA-N 472.651 5.048 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1)c1cccc(Cl)c1 10331229 ILLWAAYVYXFAMJ-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2C)cc1 10371012 WEJDLQRYYJRVAH-UHFFFAOYSA-N 488.634 6.508 0 40 JKAB CC(=O)N(c1nc(COC(=O)c2c(F)cccc2F)cs1)c1c(C)cc(C)cc1Cl 11125593 XXCNUNVYWGNFGN-UHFFFAOYSA-N 450.894 5.733 0 40 JKAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)n2)c1 12062542 RPSBZRXHHOBZRD-UHFFFAOYSA-N 452.539 5.378 0 40 JKAB CC(=O)Nc1c(C)cc(C)c(NC(=O)C(=O)c2c(-c3ccccc3)n(C)c3ccccc23)c1C 12445159 NPDQMCJAQBEFRP-UHFFFAOYSA-N 453.542 5.550 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)CSc1ccc2ccccc2c1 12579953 HLKUGLRGTHRBMA-UHFFFAOYSA-N 497.041 6.333 0 40 JKAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2cc3c(s2)-c2ccccc2CC3)CC1 12745868 AHWFXHBSBYRIFD-UHFFFAOYSA-N 459.567 5.020 0 40 JKAB CC[C@H](c1nnc(SCC(=O)c2cc3cc(Cl)ccc3o2)n1Cc1ccccc1)N(C)C 12749833 KGEJEQOVSQLMOP-LJQANCHMSA-N 469.010 5.714 0 40 JKAB CCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 12985783 XZBTUGCTKKRMBD-UHFFFAOYSA-N 492.601 6.584 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(SC)cc1)CC2 12993982 BNUNKDALIUWJPT-XMMPIXPASA-N 454.617 5.073 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(-c2ccccc2F)o1 13114458 VTOGDEDPVWCAIT-UHFFFAOYSA-N 454.454 5.278 0 40 JKAB O=C(OCc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2)c1cc(=O)c2ccccc2o1 13146384 DPWTWFRIYCLNRZ-RUZDIDTESA-N 493.309 5.520 0 40 JKAB O=C(OCc1csc(-c2ccccc2)n1)c1oc2ccccc2c1CSc1ccc(Cl)cc1 13146424 OHDWMUCBQWXGNJ-UHFFFAOYSA-N 492.021 7.859 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nc(C3CC3)n(-c3ccccc3)n2)c2ccccc2)c1 13165372 LAEKVQGCJKBHON-QHCPKHFHSA-N 456.571 5.625 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1cccs1 13497866 SAJCUJJGGWFBJB-NDEPHWFRSA-N 490.669 5.561 0 40 JKAB COc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(F)cc2)c1 13502194 DBVRSCSFQKHBEE-SANMLTNESA-N 491.563 5.075 0 40 JKAB Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@@H]2C1=O 13511598 MCHXRCKPXYDWTL-HJOGWXRNSA-N 469.928 5.248 0 40 JKAB COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5cc(C)ccc5C)CC4)n3n2)cc1 13562728 MYXRTHKRCJCWJC-UHFFFAOYSA-N 489.623 6.015 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccc(Cl)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609973 IJACMAQTWRLXPV-UHFFFAOYSA-N 485.030 6.331 0 40 JKAB O=c1c(-c2ccccc2)coc2c3c(ccc12)OCN(C1CCN(Cc2ccccc2)CC1)C3 13736107 LVVFBZOCPJGGLW-UHFFFAOYSA-N 452.554 5.277 0 40 JKAB biogenic COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C[C@H](c2ccccc2)N3)cc1 13769738 JSLJGINKCOAHFS-XTLGIXFUSA-N 451.530 5.085 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OCc1ccccc1Cl 13925188 FYSCHRCFIQNZAG-NDENLUEZSA-N 454.309 5.926 0 40 JKAB COc1ccc(CC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[C@@H](C)C3)cc1C 13971721 SQDZCTMHWZDPGK-OAHLLOKOSA-N 462.640 6.648 0 40 JKAB Cc1cc(N2CCN(C(=O)CSc3cccc4cccc(Cl)c34)CC2)nc(C(C)C)n1 13985418 LYNUSIZRWOVATN-UHFFFAOYSA-N 455.027 5.156 0 40 JKAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 14095864 CIOWQPWKHRTEOL-KRWDZBQOSA-N 471.479 5.150 0 40 JKAB Clc1ccc([C@@]23Nc4ccc(Cl)cc4[C@@]2(c2ccc(Cl)cc2)Nc2ccc(Cl)cc23)cc1 14181566 LDLPAIBISQMESO-WMPKNSHKSA-N 498.240 8.339 0 40 JKAB COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1Cl 14273627 QLRLXCDGCNZPPB-UHFFFAOYSA-N 470.400 5.577 0 40 JKAB CS(=O)(=O)N(CCCC(=O)NCCSc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 14398536 QOCZFRRPLZJQQW-UHFFFAOYSA-N 495.881 5.102 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(Br)c4)o2)N3)C1 15947287 LVSQKLJATKYRDI-LJQANCHMSA-N 458.381 5.578 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3nc(N[C@@H](C)c4ccccc4)c4ccccc4n3)CC2)cc1 16291934 NPCZSIXVAULXBJ-NRFANRHFSA-N 451.574 5.074 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc3ccccc3cc2OC)c1 16637118 LDYCEGWWJBVHOT-UHFFFAOYSA-N 455.967 5.367 0 40 JKAB CCCCCCOc1ccccc1/C=c1\sc2nc(-c3ccc(OCCCC)cc3)nn2c1=O 16735820 DPHJLYZLYPIARL-CLCOLTQESA-N 477.630 5.504 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1OC 16741811 ZGWVHJJDPJONCI-DEOSSOPVSA-N 475.928 5.517 0 40 JKAB COc1ccc2c(c1)CC[C@H]1C2=NN(c2nc(-c3ccc(Cl)cc3)cs2)[C@]1(O)C(F)(F)F 16957616 WZFKUWONJMCCRH-LAUBAEHRSA-N 479.911 5.510 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)Nc1cccc2nsnc12 19077358 LDCFOUSZFKVHGU-UHFFFAOYSA-N 470.649 5.171 0 40 JKAB CCC[C@@H](C)NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 19856533 AWCLTMRVSNIYRY-OAQYLSRUSA-N 450.604 5.309 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2Cl)cc1 20112256 YULJPPCZYJEFQP-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 20149776 KEBGKLFCQOGUEO-UHFFFAOYSA-N 464.634 6.790 0 40 JKAB Cc1cc(C)cc(OCc2nnc(SCc3ccc(I)cc3)o2)c1 20196986 YRUFXIIPDKBTKN-UHFFFAOYSA-N 452.317 5.162 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@H]3C)cc2)c(C)c1 20357044 OYBBWRAQCDBKRD-GOSISDBHSA-N 483.634 5.781 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2C)cc1 20368378 WSNLEFMTOZLIAU-UHFFFAOYSA-N 479.580 5.205 0 40 JKAB O=C(Nc1nc2ccc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2s1)c1ccco1 20411085 FLHHBHVMFSRSTM-UHFFFAOYSA-N 498.347 6.961 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccccc4Cl)o3)sc2c1 20411507 XPWXWTDUHRKGHR-UHFFFAOYSA-N 454.935 6.419 0 40 JKAB COc1cc(CNn2cn[nH]c2=S)cc(Br)c1OCc1ccc(Cl)cc1Cl 22111765 HYAVHPVLUHGEJX-UHFFFAOYSA-N 490.210 5.341 0 40 JKAB CCOc1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 22277828 UWFJZSNZRVJCRY-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2[C@H](C)N2CCCCC2)cc1 22333760 XHGWKVCWEBJCQP-FQEVSTJZSA-N 479.650 5.170 0 40 JKAB Cc1ccc(-c2nn(-c3nc(-c4ccccc4)c(C)s3)c(-c3ccc(C)cc3)c2Cl)cc1 22562321 JGAGGJSRISOTRX-UHFFFAOYSA-N 456.014 7.908 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1cc(Cl)cc(Cl)c1OC 22707378 MLUWWHMPKPWOBR-UHFFFAOYSA-N 471.340 6.688 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 22707416 GZQGWLZMFFUSKH-UHFFFAOYSA-N 471.384 6.804 0 40 JKAB Clc1ncc(COc2ccccc2CN2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 22913614 HZQFMLJUDJLREF-UHFFFAOYSA-N 490.072 6.283 0 40 JKAB Clc1ccc(-c2nnc(SCc3nc(-c4cccs4)no3)n2Cc2ccco2)cc1 23222959 YHXDQNGSVPIKBB-UHFFFAOYSA-N 455.952 5.644 0 40 JKAB Cc1ccc(Sc2cnc(SCc3cccc(C)c3)nc2C(=O)Nc2ccccc2)cc1 28293085 BFWBPZZRPVMFMS-UHFFFAOYSA-N 457.624 6.789 0 40 JKAB Cc1ccc(-c2n[nH]c(O)c2[C@H](c2ccc(Cl)cc2)c2c(O)n[nH]c2-c2ccc(C)cc2)cc1 28297228 NMSLPWXNDQFBNP-UHFFFAOYSA-N 470.960 6.328 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl 30864761 FVZYIELHUPSIFZ-UHFFFAOYSA-N 456.995 5.826 0 40 JKAB CCOc1ccc2nc(Sc3ccc(Cl)cc3)c(/C=C3/C(=O)NC(=S)N3C(C)=O)cc2c1 31844631 YDAVRAXHDNTKPG-NDENLUEZSA-N 484.002 5.042 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(Sc4ccccc4)cc3)C2=O)o1 33660329 MHQFIHZMJUGFII-DEDYPNTBSA-N 451.525 5.454 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 34719434 LGBYSFPAGKMMFO-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1Cl 35263693 RWOCRBMIGNDJOA-UHFFFAOYSA-N 484.364 5.229 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)sc(C)c1CC 40488474 DWWONCBUORJIPP-UHFFFAOYSA-N 467.374 6.400 0 40 JKAB Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 43727092 ODIDMQZZPSHRFJ-DNHJLFCISA-N 496.632 5.645 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc1Cl 57487499 IQJBMYQMAUVITD-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)c(OC)c1 59294366 MMKCZNRQPRZRGB-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)NCCOc4ccccc4)sc3c2)cc1 59474777 UVMIXHLUOBYHLC-UHFFFAOYSA-N 477.611 5.144 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1 67689392 FEHFUFGNGKVYNY-UHFFFAOYSA-N 484.408 5.791 0 40 JKAB CC(C)=C[C@H]1c2c(c3ccccc3n(C)c2=O)O[C@@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@@H]21 86036614 LBLJNMFGSWDKRO-MQMJORGGSA-N 482.580 5.361 0 40 JKAB COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1I 95698944 WASTZHPAPCDASF-UHFFFAOYSA-N 450.404 7.645 0 40 JKAB Cc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)[C@@H](c4ccco4)C3)c(O)nc3ccccc23)cc1 95946196 WQXXJRKVKDILAI-OAQYLSRUSA-N 469.497 5.051 0 40 JKAB COc1ccc(CN2C(=O)/C(=C/c3ccc(OC(F)F)c(OC)c3)c3ccccc3C2=O)cc1 96398864 YPPVKABGKGMOIM-FYJGNVAPSA-N 465.452 5.028 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 100426625 MKPHVTAQTURYAD-WTYVLRPYSA-N 472.972 6.919 0 40 JKAB CCCn1c(=O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(O)c2ccccc21 100512649 UNNLBABPGALERJ-UHFFFAOYSA-N 463.603 5.294 0 40 JKAB CCOCCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(C)ccc21 100873270 ZTJMABCKXFBDQV-SGEDCAFJSA-N 473.623 6.066 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)cc1 101153157 CFBQIAMWYCHNHS-KCHLEUMXSA-N 498.623 6.214 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 102707843 AFWXVGVLMNSEKH-DSITVLBTSA-N 488.465 5.910 0 40 JKAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 102757141 LWODHHPUMNDSQK-BHDDXSALSA-N 453.325 5.353 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cc2)cc1 106680924 PISZXBDXSSBEIH-HAHDFKILSA-N 486.549 5.027 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(Cc2ccc(Br)cc2)C1=O 106721862 CHANVHGEZOREKD-YVLHZVERSA-N 452.757 5.738 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)Cc2ccc(Cl)cc2)c(C)c1 108498681 JPMHTYBEJRFOBX-UHFFFAOYSA-N 474.985 5.234 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CN6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 118913829 MCQNPWNREVNWDQ-OPPAYCFWSA-N 455.683 5.858 0 40 JKAB in-vitro O=C1S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1Cc1ccccc1Cl 214114825 LBHLYXUVGLNCLE-LPYMAVHISA-N 453.922 6.295 0 40 JKAB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4Cl)C3=O)o2)ccc1Cl 214132354 CPFDRLCDHUDBPX-RGVLZGJSSA-N 488.348 6.277 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1F 214210756 CRSCGIROOIQPNV-ZVHZXABRSA-N 481.520 6.179 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1 214256507 YLLLELKASQLZCC-HYARGMPZSA-N 463.486 5.290 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(F)cc2Cl)C1=O 215140649 OLQZZEGKVJYLFE-CAOOACKPSA-N 470.747 5.877 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)C)cc1 222532610 GZCXOUPXZVZJNM-HHHXNRCGSA-N 460.593 5.268 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 222583418 MPPPMFKVFDLLQE-MHZLTWQESA-N 460.593 5.268 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 222825136 UJYPOCXPPFYXFM-HNNXBMFYSA-N 453.435 5.418 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 222837540 AEQZADLJLCJNNB-HNNXBMFYSA-N 491.396 5.151 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 223361351 JWMSUXGVIWTTRT-FQEVSTJZSA-N 467.462 5.808 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C(=O)COc2ccccc2)cc1 223366104 QXAHGJQWOBZVIZ-PMERELPUSA-N 494.591 5.161 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC)cc3)o2)c1 223783332 RINILUTVZZQVIV-LOSJGSFVSA-N 485.565 5.314 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2cccc3ccccc23)cc1 223932239 YYVBZGYKUAOXMU-XHPQRKPJSA-N 454.595 5.730 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223941145 DHIFIXIFESWOTR-KRWDZBQOSA-N 479.473 5.870 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223989515 JZYWBHWIGHEOAG-LOSJGSFVSA-N 489.000 6.131 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 224065167 WRNOXWXIJWWQLN-AREMUKBSSA-N 463.021 5.357 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COCc1ccccc1 224460964 XUHWVFYKUOZUTI-UHFFFAOYSA-N 450.749 6.625 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224515191 YTNAWTQOYFXUSL-LJQANCHMSA-N 476.231 5.786 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(C)n3C)cc2)cc1 224733513 ZYZYJXBLNHOITQ-IZZNHLLZSA-N 470.598 5.707 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 224803146 LTDCISGUXJXEMY-HSZRJFAPSA-N 463.449 5.732 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 224809801 FBDSTDLROFGUGV-NRFANRHFSA-N 453.385 5.255 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 224810292 JYSSMAVUQAUBLU-LJQANCHMSA-N 491.459 5.855 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)cc1 224825345 RKSZMDDRPQWRDE-JOCHJYFZSA-N 458.668 5.524 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224834362 CCRYKIPCTRBEDU-UHFFFAOYSA-N 494.947 5.090 0 40 JKAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224836017 ZBTZLSNTTHKFFO-UHFFFAOYSA-N 498.048 5.057 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1F 224911607 GYWSPJVUMRSLIQ-RPWUZVMVSA-N 498.410 7.273 0 40 JKAB Fc1cc(Br)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)o1 225028486 QQDKYTGNUVXVCT-YADHBBJMSA-N 486.410 6.158 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c(C)n1C 225127795 JIKLLIWRTQKGLF-GOTSBHOMSA-N 482.053 5.462 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc21 225166248 QGQWKPWEXMBIGI-UHFFFAOYSA-N 478.445 5.801 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 225301977 MGKRRBUACSMZCW-DEOSSOPVSA-N 489.081 5.697 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 225309088 ZPNZQDHMDYSKRJ-NDEPHWFRSA-N 456.630 5.402 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 225313752 MUBWGGOOICOSPI-HOTGVXAUSA-N 453.435 5.418 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)ccc1C 225334667 MEKOSGGJURGPIB-MUUNZHRXSA-N 486.656 5.547 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 225342717 UXPFULYHVYESAH-HHHXNRCGSA-N 474.670 5.644 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225415956 NEPZCTWEIOGBQI-SJORKVTESA-N 497.488 5.567 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225603325 SWDWNIJGMJAGKV-WZONZLPQSA-N 479.448 5.875 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225632230 MSJAYHGQGNTERW-AVRDEDQJSA-N 479.448 5.711 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1 225674382 FCBVBVHKSLMHES-SVBPBHIXSA-N 498.608 5.352 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)N[C@@H](C)CC)cc1 225744426 JHAYITSJMVURBF-MHECFPHRSA-N 477.476 6.211 0 40 JKAB FC(F)(F)c1cc(N2CCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975343 PMDDKMJJWSYJTL-UHFFFAOYSA-N 498.018 5.938 0 40 JKAB Cc1cc(Br)c2[nH]c(-c3ccc(C(c4ccccc4)c4ccccc4)cc3)nc2c1 226342564 AEFBHAIJVHSTIC-UHFFFAOYSA-N 453.383 7.481 0 40 JKAB O=C(c1ccccc1Cn1ccnc1)N1CCC[C@@H](c2cccc(Oc3cccc(F)c3)n2)C1 257218850 DEPBBOYFOHSCIN-OAQYLSRUSA-N 456.521 5.278 0 40 JKAB O=C(O)c1cnc(N2CCC[C@H]2c2cccc(Br)c2)nc1CCc1ccc(F)cc1 257251916 JSVUXZWOYZPIJZ-NRFANRHFSA-N 470.342 5.203 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](c3n[nH]cc3-c3ccc(F)cc3)C2)cc1NCc1ccncc1 257254826 KEVQBGRYKSFQFM-QHCPKHFHSA-N 469.564 5.551 0 40 JKAB O=C(c1ccc(Cc2ccccc2F)nc1)N1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257304178 SKJWCHAWTIZWLH-VWLOTQADSA-N 459.496 5.507 0 40 JKAB Cc1nc(-c2ccccc2F)sc1C(=O)N1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257321780 WDFGYSZXXXQADX-NRFANRHFSA-N 465.525 5.953 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408589746 FHVVMYDOERAFMR-HXUWFJFHSA-N 497.831 5.484 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncn(-c3ccccc3)n2)sc2c1CC[C@H](C(C)(C)C)C2 408599897 NXCKOOJCEMHPQQ-INIZCTEOSA-N 498.674 5.387 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)ccc1OCc1ccc2c(c1)OCO2 408633737 LUXVUSQFROASHD-FMCGGJTJSA-N 476.510 5.097 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 408635037 XAYRSCIUMLBKJC-WQRHYEAKSA-N 492.862 6.887 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408644972 UBZKCXWTJKQSHA-HNNXBMFYSA-N 485.765 5.886 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4cccc5ccccc45)C3)c2)c(C)c1 408648422 YBRJQGSIUMCPFC-HSZRJFAPSA-N 477.564 5.701 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CC=C[C@H](C)[C@H]2C1=O 408655334 ROKQDLAQBGGRRW-UKYAFMKFSA-N 499.394 5.209 0 40 JKAB COc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 408662481 DROFATCYGHEMBT-UHFFFAOYSA-N 482.920 5.042 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2cccc(C)c2)cc1 408694845 MROKGNCXSIGIKH-UHFFFAOYSA-N 460.537 6.596 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)nc1-c1ccccc1 408697906 MOBVBWABEWMAKU-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 408699081 RIYPQQKHSBCRSP-UHFFFAOYSA-N 469.342 6.102 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S1 408806342 MRQMMJVCDOAHRE-UHFFFAOYSA-N 464.781 6.978 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OC(C)C 408815132 PNZXNKFFLJFVMV-FBNUIANBSA-N 465.639 6.536 0 40 JKAB COc1cc(/C=C2\N=C(c3sc4c(Cl)c(OC)ccc4c3Cl)OC2=O)cc(OC)c1OC 408972740 WAWFSOKMYVEBIP-GHXNOFRVSA-N 494.352 5.587 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409092182 WGAPXPXTTJSJER-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409127604 DNDINCYAQVLKTD-IFYYMMSRSA-N 473.414 6.998 0 40 JKAB Cc1ccccc1NCc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 409181225 ZNMISFQTQHQQSD-NDEPHWFRSA-N 469.968 7.042 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccc(C(C)(C)C)cc3)n2C)cc1C 409195534 QORGBEOSJFPYAY-HYOGKJQXSA-N 454.639 7.076 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc(Cl)c1OC 409217336 BMDBOEAJMHARDR-MFOYZWKCSA-N 496.766 5.039 0 40 JKAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc2ccccc12 409352451 VVXHUMMDTPJCQD-UHFFFAOYSA-N 462.575 5.078 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)c1 409379026 UIBSUMXCHHZHFK-SFHVURJKSA-N 472.994 5.014 0 40 JKAB COCc1cc(C)nc2sc(C(=O)Nc3ccc(Br)c4ccccc34)c(N)c12 409388307 TXYSTJDGTZHVGA-UHFFFAOYSA-N 456.365 5.501 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)CO[C@H]1c1cccc(OCC(=O)NC2CCCC2)c1 585292589 KVJMQKSTGCCENH-XAXKJMDRSA-N 490.471 6.948 0 40 JKAB COc1cccc(CN2CCCCCCCN(C(=O)C(C)C)c3ccc(C(=O)O)cc3C2)c1 643583218 ZSWYQBKFDDOBDR-UHFFFAOYSA-N 452.595 5.349 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)c1cnc2ccccc2n1 643584991 ZMANZHLEAMOSML-QFIPXVFZSA-N 488.632 5.212 0 40 JKAB C/C(=C\CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@@]45OC[C@]3(C(=O)C[C@]12C)[C@@H]4CCC(=O)[C@@H]5C)C(=O)O 1565750586 MCUZNXISZNDGTB-YTCUENMQSA-N 470.650 5.610 0 40 JKAB C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc(C(=O)O)cc1)CC(=O)O3 1614471223 PXLRZTWYETUUBN-IIBYNOLFSA-N 492.524 5.013 0 40 JKAB biogenic CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2Cc2ccccc2)cc1 650471 DTRPVVAMAQNICL-UHFFFAOYSA-N 474.586 5.132 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H](C)NC(=O)c1cccc(C)c1 661076 JTFYEODJLBKAEI-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)c(Br)c2)cc(OCC)c1OCC 668790 GMPHRBQRSIJWDK-UHFFFAOYSA-N 487.188 5.660 0 40 JKAB COC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C(=O)OC)c1C 673125 RDJMKOBLBOJUKT-UHFFFAOYSA-N 460.511 5.097 0 40 JKAB CC[C@H](COC(=O)Nc1ccc(C)cc1)N1C(=O)CS[C@@H]1c1ccc(Cl)cc1Cl 837051 OCSVIOFGWGIFOL-OXQOHEQNSA-N 453.391 5.903 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 848718 VRNZLTXKWVPKHC-UHFFFAOYSA-N 451.235 5.974 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1 900526 FFIUSJXPDZINKL-UHFFFAOYSA-N 494.020 5.331 0 40 JKAB COc1ccc(CN(C(=O)CSc2ncnc3sc(C)c(C)c23)c2ccc(F)cc2)cc1OC 929404 PDPFQBYWTOPTEE-UHFFFAOYSA-N 497.617 5.790 0 40 JKAB CCc1cc([C@H](c2ccc(Cl)cc2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1298744 VHIOAGCNDDRPBA-DEOSSOPVSA-N 468.066 5.943 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccncc2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)cc1 1354148 UYONAYBMPHZLFI-MHZLTWQESA-N 485.609 5.094 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1C 1371056 MDGAGXBQOGTHSK-UHFFFAOYSA-N 463.940 6.172 0 40 JKAB O=C(Oc1ccccc1)c1c(Cl)c(Cl)c(C(=O)Oc2ccccc2)c(Cl)c1Cl 1720117 VVRQZNUZFONCJR-UHFFFAOYSA-N 456.108 6.739 0 40 JKAB O=C(Nc1cccc2ccccc12)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2081734 FZYKOJAJVMENPY-UHFFFAOYSA-N 453.339 7.070 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCc1ccc(Cl)cc1 2093587 JQZCXQLREOWRME-UHFFFAOYSA-N 476.798 6.701 0 40 JKAB CCCCc1ccc(-c2c(C)sc(NC(=O)[C@H](C)Oc3ccccc3)c2C(=O)OC)cc1 2107996 YWTXDIABOUINEI-KRWDZBQOSA-N 451.588 6.259 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2)cc1F 2622878 XEWVLDTWCUJZMN-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1 2630132 WAMVYEXQUGFFLR-UHFFFAOYSA-N 482.536 5.544 0 40 JKAB COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)cc1OC 2651395 RXINPJLYQSUDGF-UHFFFAOYSA-N 455.510 5.576 0 40 JKAB O=c1c2c(nc(SCc3cccc(C(F)(F)F)c3)n1-c1ccc(Cl)cc1)CCS2 2720013 AJRLPLTTXLJLJI-UHFFFAOYSA-N 454.926 5.845 0 40 JKAB O=C(Cc1ccc(F)cc1)Nc1ccc(-c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)cc1 2756021 WRBBKMBEIXTQEP-UHFFFAOYSA-N 456.492 5.994 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 3176299 UZJMPCATWNXRDS-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3243817 UALDUNLYODCUAF-UHFFFAOYSA-N 459.424 5.038 0 40 JKAB O=C(OCc1ccccc1)C1=C2Sc3ccccc3N2C(=O)N[C@]1(c1ccccc1)C(F)(F)F 3261819 YSZFIUTYJYDMQZ-DEOSSOPVSA-N 482.483 5.735 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](NC2CCCCC2)c2ccccc2)sc2c1CC[C@H](C)C2 3342448 ITQYRERCWZDIJZ-GAJHUEQPSA-N 454.636 5.652 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@H](Sc1nnc(Nc2ccccc2F)s1)c1ccccc1 3363736 FCOMOQQJPCVANQ-JOCHJYFZSA-N 460.559 6.618 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 3558627 IHAOSTRIZOYWAB-HNNXBMFYSA-N 475.599 5.395 0 40 JKAB COc1ccccc1O[C@@H](C)C(=O)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3655461 QMPLNVBBTZQQPU-HNNXBMFYSA-N 494.341 5.841 0 40 JKAB COc1cc(NC(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]4[C@H](C)C(=O)O[C@@H]4[C@H]2[C@@H]3C)cc(OC)c1 3839971 LETUUPIFZNJDBV-CTXAANIYSA-N 485.606 5.058 0 40 JKAB biogenic,in-vitro CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 4125341 PYNXYINQJGEMNM-XBXARRHUSA-N 466.796 5.357 0 40 JKAB NC(=O)c1c(NC(=O)c2ccc(OCc3c(F)cccc3Cl)cc2)sc2c1CCCC2 4177265 QGNHSDOHZHJDAA-UHFFFAOYSA-N 458.942 5.350 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 6146279 GHNPOHRMZDDOGY-UHFFFAOYSA-N 497.573 5.401 0 40 JKAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCCC4(CCCCC4)C3)cc2c1 6149494 SOCYPFSAJOVYNO-DEOSSOPVSA-N 492.668 5.194 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)sc(C)c1C 6547966 ZYUDQMPHIVGWNC-UHFFFAOYSA-N 495.548 5.748 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2OC)cc1 6925019 GJLWAMOELXFABW-ZJSXRUAMSA-N 465.347 5.709 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@]2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1 8438019 DGXHJFFWVVGBOW-BDPRQDHOSA-N 457.580 5.575 0 40 JKAB COc1ccc([C@H](Nc2nnc(C)s2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 8453400 LHKOIKCERUGXAD-JOCHJYFZSA-N 467.487 6.317 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)cc1Cl 8830987 LJNPGJWFWGRFTK-UHFFFAOYSA-N 456.354 5.606 0 40 JKAB COc1ccc(CN2C(=O)c3n[nH]c(-c4cc(Cl)c(C)cc4O)c3[C@H]2c2cccc(O)c2)cc1 8845264 USKORCPHKRLYJK-RUZDIDTESA-N 475.932 5.204 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)c1 8871407 WYAAXDKJOVJEBS-OAQYLSRUSA-N 482.584 5.007 0 40 JKAB N=c1oc2c(Br)cc(Br)cc2cc1C(=O)Nc1ccc(Cl)cc1 8934176 KJBXDEOXUDCJLG-UHFFFAOYSA-N 456.521 5.343 0 40 JKAB O=C(CCc1ccccc1)NC(Nc1nc2ccc(Cl)cc2s1)(C(F)(F)F)C(F)(F)F 9013599 LZSQFGCSEDRLCC-UHFFFAOYSA-N 481.849 5.932 0 40 JKAB CCCOP(=O)(OCCC)[C@@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1 9090391 KFOIZAWOWBSQPV-HSZRJFAPSA-N 465.483 5.187 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)NCc1ccc(Cl)cc1Cl 9126501 FXERMWGSXDKJMQ-UHFFFAOYSA-N 473.179 5.214 0 40 JKAB COc1ccc(OC)c(-c2noc(CSc3nnc(-c4ccccc4)n3-c3ccc(F)cc3)n2)c1 9185064 VXWLTIPIPYGYIJ-UHFFFAOYSA-N 489.532 5.433 0 40 JKAB COc1ccc2c[nH]c(=O)c(-c3nc4ccc(Cl)cn4c3Nc3ccc(OC)c(OC)c3)c2c1 9210924 DHGSXZPMMIDOJL-UHFFFAOYSA-N 476.920 5.266 0 40 JKAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 9238893 NRPBZRVANZGULC-QZTJIDSGSA-N 497.930 5.055 0 40 JKAB COc1cc(/C=C/[C@@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1cccc(Cl)c1 9240659 ANWOUESZPZWQTI-QCLDULSCSA-N 489.015 5.873 0 40 JKAB Cc1c(C)n(Cc2ccncc2)c2ncn3nc(CSc4nc5ccccc5s4)nc3c12 9306470 AGRJEXBYZDBBJT-UHFFFAOYSA-N 457.588 5.041 0 40 JKAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@H]3c1ccc(Cl)c(Cl)c1 9348561 IBISKVSVVRCDDS-KRWDZBQOSA-N 474.325 5.018 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2[C@@H](C)c2ccccc2)c1 9355522 WLWWVTRPOFJMAQ-PKHCJMHPSA-N 488.587 7.159 0 40 JKAB CC(=O)c1ccc(N(Cc2coc(-c3cccs3)n2)S(=O)(=O)c2ccc(C)cc2)cc1 9462131 NZMKOQCQCDWSSC-UHFFFAOYSA-N 452.557 5.310 0 40 JKAB C[C@H](Sc1nnc2n1CCCCC2)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9503684 KZGAXBIFIQYHOS-HNAYVOBHSA-N 469.998 5.109 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nc(C(F)(F)F)nc3ccccc23)cs1 9515246 BCNBYGJMYXAAHP-UHFFFAOYSA-N 474.533 6.390 0 40 JKAB O=C(CSc1nccn1-c1cccc(F)c1)N1CCC(c2nc3ccccc3s2)CC1 9593176 XNJUZGHIPCXNGV-UHFFFAOYSA-N 452.580 5.119 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cccnc1 9633423 MLZTUJVVVUFUOO-UHFFFAOYSA-N 465.376 5.375 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1c2ccccc2Sc2ccccc21 9645565 ZQVYZXRHCQZIHV-UHFFFAOYSA-N 462.625 6.263 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc(F)cc1Cl 9668123 UZLAAJZTHWORBB-UHFFFAOYSA-N 460.317 6.068 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(OC)cc2OC)cc1 9679276 NTLZNEMZWAPWJQ-HHHXNRCGSA-N 497.551 5.329 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2ccc(F)c(Cl)c2)nn1 10456085 ABEFFUNHQNHJHC-UHFFFAOYSA-N 488.972 6.238 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](Sc1nccn1C1CC1)c1ccccc1 11892013 BXTCAENEPZMPQA-GOSISDBHSA-N 451.901 6.362 0 40 JKAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@H](c2ccc(Br)cc2)N1 12491538 FCVAZEKXPVUXMK-NRFANRHFSA-N 462.372 5.981 0 40 JKAB COc1ccc(-c2cc(C(=O)N[C@@H](C)[C@H](c3ccccc3)N3CCOCC3)c3ccccc3n2)cc1 12498011 RCYAFWVMSAOCSP-KCWXNJEJSA-N 481.596 5.102 0 40 JKAB COc1cc([C@@H]2NC[C@H](c3ccc(Cl)cc3Cl)c3c2[nH]c2ccccc32)ccc1OCC(C)C 12529256 FXJIUWCWFITSLG-ZBLYBZFDSA-N 495.450 7.343 0 40 JKAB Cc1cc2occ(CC(=O)N(c3ccc(F)cc3)c3nc4ccccc4s3)c2cc1C(C)C 12549120 ZEKHXNJLSIBWRT-UHFFFAOYSA-N 458.558 7.521 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc(Br)cc2)nnc1-c1ccncc1 12609566 IRUIFQJTOHUVNT-INIZCTEOSA-N 494.418 5.520 0 40 JKAB Clc1ccc(-c2csc3ncnc(Sc4nc5ccccc5n4C4CCCCC4)c23)cc1 12633753 VIIRXGLNLBBXMR-UHFFFAOYSA-N 477.058 8.018 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nc2cc(C)ccc2[nH]1 12648886 YFEDPIUOBDZZCV-UHFFFAOYSA-N 451.573 5.507 0 40 JKAB CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 12654601 PBWOIPCULUXTNY-AEDDHQTMSA-N 456.755 8.596 0 40 JKAB biogenic O=C(/C=C/c1csc(-c2ccc(F)cc2)n1)N1CCN(Cc2csc(-c3ccsc3)n2)CC1 12742092 FZCUEZBQCJRXQK-AATRIKPKSA-N 496.658 5.492 0 40 JKAB Cc1oc(-c2ccccc2)nc1CC(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 12845130 LSIVZJGGDDILKU-UHFFFAOYSA-N 466.516 5.501 0 40 JKAB COc1cc(CC[C@@H](OC(=O)c2ccc(Cl)cc2)c2ccc(C)cc2)cc(OC)c1OC 12954508 XTGGBESLEJORRQ-JOCHJYFZSA-N 454.950 6.205 0 40 JKAB COc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccc(C)cc2)ccc1NC(C)=O 13073543 GCTUVFBNNGFXOR-UHFFFAOYSA-N 460.939 5.209 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494815 LQOUQFZIJUCOEO-RUZDIDTESA-N 486.664 5.738 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2c(C)cccc2C)cc1 13498061 MZDPNDFSUCAYSD-HHHXNRCGSA-N 476.642 5.749 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500772 PISPRABQFVKDDL-AREMUKBSSA-N 470.621 5.482 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500794 GJYVPXGWZQODCB-RUZDIDTESA-N 486.664 5.820 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13501081 OSRYYDJIZGHQCF-SANMLTNESA-N 484.648 5.270 0 40 JKAB O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2)n1CCc1ccccc1 13660072 DHBMHLGEKQJMAJ-SDNWHVSQSA-N 478.333 5.414 0 40 JKAB O=C1CC2(CCCCC2)Oc2cc(OCC(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)ccc21 13682758 WNQHKDIEJJFZBB-UHFFFAOYSA-N 473.573 5.016 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 13880149 RDGRDHIEUFEKCR-HSZRJFAPSA-N 457.382 6.020 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(OC(C)C)cc3)CC2)cc1 14291224 RBOCYVLWVGGUOU-UHFFFAOYSA-N 492.019 5.650 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(F)(F)F)c1cc(Cl)ccc1Cl 14399414 JAGADVXZKJEYFE-UHFFFAOYSA-N 469.312 5.197 0 40 JKAB COC(=O)C1=CN(C(C)C)CCc2nc(-c3ccccc3)nc(N[C@@H](C)c3ccccc3)c2C1 15922218 GZSLNAHQVZAFBR-FQEVSTJZSA-N 456.590 5.183 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(=O)c3cccs3)[C@@H]2C1=O 16000128 IFFGIPWNYOMBLL-AFXVXQJMSA-N 474.969 5.108 0 40 JKAB CCc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 16749775 CRQUEDBYAAPFOZ-AREMUKBSSA-N 469.537 5.161 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)cc1 17820455 VCCDHZOMQAAVQE-CEMLEFRQSA-N 458.945 5.666 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1ccc(N2CCCCCC2)cc1 19292928 AGGOGCYEOXMBOW-UHFFFAOYSA-N 450.395 5.147 0 40 JKAB CCn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nnc1-c1ccc(Br)cc1 19927716 SRUBYZBYIBWODM-UHFFFAOYSA-N 493.430 6.185 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)N[C@@H]1CCCc2ccccc21 20022390 DJTBPQCAUFPDHS-HSZRJFAPSA-N 485.005 5.022 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 20034962 OTKVZQKJECPYEM-IBGZPJMESA-N 456.995 5.030 0 40 JKAB CC[C@H](C(=O)Nc1ccc(OC)c(OC)c1)n1nc(-c2cc(C)ccc2C)c2c(c1=O)CCCC2 20095567 XTYBRSZXWBUZHE-HSZRJFAPSA-N 475.589 5.013 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 20452073 HXUOKLPVUZOQKF-RUZDIDTESA-N 474.582 5.745 0 40 JKAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Cl)cc2)n2c(nc3ccccc32)N1 20969997 QVGSKNJQMQAWAN-JOCHJYFZSA-N 482.893 6.636 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccnc1Nc1ccccc1Br 22072907 TYPDDXMFDSCZJL-UHFFFAOYSA-N 452.230 5.739 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 22109728 UFHKFGGUOIMPLT-UHFFFAOYSA-N 453.395 5.531 0 40 JKAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3ccc(C(C)C)cc3)cc2)S(C)(=O)=O)cc1 22231605 JETQQXBLORYAHB-UHFFFAOYSA-N 466.603 5.102 0 40 JKAB COc1cc(NC(=O)Nc2nc(-c3cc4cccc(OC)c4o3)cs2)cc(OC)c1OC 22479751 OGAODZUFSJMKEM-UHFFFAOYSA-N 455.492 5.235 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 22521742 CTIKOQPLWMQJLU-HSZRJFAPSA-N 466.603 5.517 0 40 JKAB CCN(c1ccc(OCC(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1)S(=O)(=O)c1ccc(C)cc1 22605916 WPBBEEIDTLDAAI-HSZRJFAPSA-N 494.657 5.392 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(-c4nc5ncccc5o4)ccc3Cl)o2)cc1Cl 22748300 ZABWGGZXNYBRHU-DHZHZOJOSA-N 490.346 7.417 0 40 JKAB O[C@@H](COC(c1ccccc1)c1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22924879 IPYZWZOSRVLJDW-WJOKGBTCSA-N 492.663 5.561 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@@H](C)Oc2ccccc2OC)cc1 27755387 IHAWNVRDMUEINI-MRXNPFEDSA-N 460.486 5.108 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cc(-c4nc5cc(Cl)cc(Cl)c5o4)ccc3C)o2)cc1C 33389176 XWCLGJMLZVHZKL-UHFFFAOYSA-N 491.374 8.239 0 40 JKAB Cc1ccc(C2=N/C(=C\c3cn(C)c4ccccc34)C(=O)N2CCc2c[nH]c3ccc(C)cc23)cc1 33433925 YZDQTNUGWPNOSA-QRQIAZFYSA-N 472.592 6.149 0 40 JKAB CCCCOc1ccc(Br)cc1/C=C1\C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)N=C1O 33600248 RQHJVWLHFBNMSF-BOPFTXTBSA-N 488.294 5.043 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCC)c(Br)c2)c1 34930495 GMMZRTGWRSXTTE-UHFFFAOYSA-N 478.412 5.103 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2Cc1cccc(Br)c1 35400877 HCODDNNAIRIGIG-UHFFFAOYSA-N 492.804 6.172 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2Cl)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 35646858 NLUWARXKTZPTBR-ZDLGFXPLSA-N 460.298 6.053 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](CCC=C(C)C)C(=O)O)[C@@]1(C)CC3 38852736 FIWGZIBLJWZUEA-QIAPHVGXSA-N 498.748 8.115 0 40 JKAB endogenous,in-man COc1ccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1Cl 57316336 CKLYYXKIGIBHFU-UHFFFAOYSA-N 479.783 5.176 0 40 JKAB CC(C)N(Cc1ccc(-c2ccccc2F)s1)C(=O)Nc1cccc(C(=O)N2CCOCC2)c1 65476246 ZAQSMRYTVMKAEP-UHFFFAOYSA-N 481.593 5.469 0 40 JKAB CCc1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1 67207649 ZKROSUOOQHCZET-UHFFFAOYSA-N 469.314 5.308 0 40 JKAB COc1cc2c(cc1OCc1ccccc1)[C@@H](/C=C/c1ccc(OCc3ccccc3)cc1)NCC2 68602050 WZYPFBYYMJGZOZ-QZOFMVIASA-N 477.604 6.753 0 40 JKAB CC(C)(C)C(=O)N1CCc2nc(-c3ccncc3)nc(Nc3cc(Cl)ccc3C(F)(F)F)c2C1 72341356 LVMMKNPEHAQZEK-UHFFFAOYSA-N 489.929 5.885 0 40 JKAB O=C(CSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1)c1c[nH]c2ccccc12 96506530 GFOXSCZEQWYDIK-UCQKPKSFSA-N 455.514 5.667 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)[nH]c2-c2ccc(C)cc2)cc1 102237937 GFHYRGMBIRMUTK-NVXDSCFRSA-N 459.659 6.394 0 40 JKAB COC(=O)c1ccc([C@@H]2C3=C(O)C[C@H](c4cc(OC)ccc4OC)CC3=Nc3onc(C)c32)cc1 102722427 CKQBUWPVXAEVOD-OSPHWJPCSA-N 474.513 5.395 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccc(Cl)c1Cl)CCC2)C(=O)NC(N)=O 103083694 XILBSXSZPKQLBC-FRRXJZEGSA-N 498.366 5.159 0 40 JKAB C[C@H](OC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 103137766 XTBMCOLDTIABGZ-WDSOQIARSA-N 476.598 5.153 0 40 JKAB Cn1c(=O)c(C(=O)C[C@H](Nc2ccc3ccccc3c2)c2ccc3c(c2)OCO3)c(O)c2ccccc21 104827543 INKVDDSCLPPHAG-QHCPKHFHSA-N 492.531 5.552 0 40 JKAB CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 106535696 QUJRAPHNHYOQJU-KAOXLYBCSA-N 462.977 5.044 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C(=O)N1Cc1ccccc1F 106698395 XFYHVRWQEXQLQD-UUYOSTAYSA-N 471.912 6.434 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCc1ccccc1Cl 107042838 MMMGZWNMWJJRRO-UHFFFAOYSA-N 499.207 7.485 0 40 JKAB CC(C)(CC(=O)Nc1cccc(Cl)c1Cl)CC(=O)N1CCN(c2ccc(F)cc2)CC1 199420008 ZSOPBWWPWJDMDS-UHFFFAOYSA-N 466.384 5.226 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2c(Cl)cccc2Cl)C1=O 214806691 ZCIIRFYMGAPXMY-CIAFOILYSA-N 458.366 6.782 0 40 JKAB COCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@H]1[C@H]([C@H]3CC[C@@H]1C3)[C@@H](c1ccccc1)N2 222340104 CLBXEIKJMFXLKR-SBVBLZQGSA-N 495.623 5.612 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 222568682 YAISLYWUXXKMGT-WZONZLPQSA-N 479.061 5.477 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222584294 XHCOMOWVJTXZSL-NDEPHWFRSA-N 472.629 5.095 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 222707846 ZQRLUQBFXPTSOU-QFIPXVFZSA-N 481.489 6.116 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 222737677 YPNGVYAJHNBGLM-NDEPHWFRSA-N 490.619 5.397 0 40 JKAB CCOc1ccc(N(CC(=O)NCc2cc(CC)ccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 222877320 OAKJGGXCEPZBGA-UHFFFAOYSA-N 494.657 5.030 0 40 JKAB CC[C@@H](NC(=O)COc1ccc(C(C)(C)C)cc1Br)c1ccc2c(c1)CCCC2 223082149 IPOFMVZBHLWALG-JOCHJYFZSA-N 458.440 6.272 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 223259906 BFGDFHZJLUMYJN-GJZUVCINSA-N 460.643 5.334 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)C 223360875 GKXAEADIHZTMFD-AREMUKBSSA-N 493.047 5.618 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 223402324 SVDCBYSVJRHINA-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB O=C(NCc1ccccn1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223496456 CKCJOMJBRYESNI-LJAQVGFWSA-N 481.571 5.240 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223581943 CTFTXXSENOPMNZ-HXUWFJFHSA-N 493.431 5.377 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 223732204 OWJFEAZBCMXTIO-RUZDIDTESA-N 497.060 5.217 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1C1CCCC1 223892621 HQEMSHAXFIJSID-CLJLJLNGSA-N 459.663 5.858 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223930239 JUQBVSBTLUOMQV-LJQANCHMSA-N 491.459 5.774 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223936146 QOTKHABLRIZHRP-INIZCTEOSA-N 491.415 5.131 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 223947024 VXTZLGOAKJECHI-HSZRJFAPSA-N 477.070 5.306 0 40 JKAB Cc1ccccc1Nc1ccc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)cn1 223989818 YNCNUZVIZRXMAQ-UHFFFAOYSA-N 451.039 6.585 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1ncc(Br)cc1Cl 224019618 HTENPJHURPSPBK-UHFFFAOYSA-N 475.239 5.186 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)cc1 224278010 TYJJSGWIHARLCQ-SVBPBHIXSA-N 468.626 6.065 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 224310928 PICXZCTULYMHGU-XMMPIXPASA-N 457.014 5.365 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)cc1 224377142 HKKCWDSIXXGQEZ-FTJBHMTQSA-N 454.599 5.878 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1C 224378354 FBFNWJOULWEHQM-WUFINQPMSA-N 466.654 6.790 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1 224545767 RUJDZNPMNKNPCH-UHFFFAOYSA-N 463.449 5.698 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 224702959 KAALJNVLUXQGJE-LJQANCHMSA-N 481.434 5.477 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 224808082 UESBXKSKBGHUQW-IBGZPJMESA-N 491.459 6.019 0 40 JKAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3C(C)C)S(C)(=O)=O)cc2)cc1 224841684 FPRCDORXUNDNAP-UHFFFAOYSA-N 494.657 5.147 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224857847 HBHKBAGPOPHAFN-PMERELPUSA-N 482.668 5.935 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1OCC 225060761 BVAIOCYEUXMQHW-UHFFFAOYSA-N 468.575 5.154 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)c(C)c1 225087873 LDKQUVAZWSSRDG-AREMUKBSSA-N 450.623 5.247 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 225181401 IFJFYXVGOWBSEX-RUZDIDTESA-N 487.109 6.220 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 225254834 LPBVRYCKMROVNV-OAQYLSRUSA-N 451.007 5.046 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 225281462 XWUICGIXTATQNH-FQEVSTJZSA-N 471.812 5.359 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225293535 TUVRUSYSOKBXHQ-SSEXGKCCSA-N 482.668 6.017 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225306430 BOWZHYURJYZUEG-HKBQPEDESA-N 496.695 6.243 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 225332128 HSSGLWIXXOQPFC-QZTJIDSGSA-N 465.421 5.321 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 225614285 MBQRQDGOJTVECA-MRXNPFEDSA-N 453.435 5.169 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1F 225616544 GAORZBHJNNPZFT-SVBPBHIXSA-N 499.615 5.321 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cccc(OCc4ccccc4Cl)c3)ccc21 225778979 OZGXKJSHJYQGTR-UHFFFAOYSA-N 454.957 7.299 0 40 JKAB CC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCCCc3ccccc3)n2)CC1 225965384 SJTRAFNKPXWRFX-UHFFFAOYSA-N 461.635 5.424 0 40 JKAB Fc1ccc(C[n+]2cc(Br)cc(-c3nc4cc(-c5ccccc5)ccc4o3)c2)cc1 226308416 QDJQBBPRXOEKLM-UHFFFAOYSA-N 460.326 6.399 0 40 JKAB CC[C@H](C)CN1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 257339665 ZCRJZLPXGVRKQE-RBISFHTESA-N 471.085 6.204 0 40 JKAB C[C@H]1[C@@H](C)[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@H]1O 257400455 CVHXFXSXCDUSJX-UXSQBTDJSA-N 472.710 6.060 0 40 JKAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1 260834709 NXTQFNKRYJRMHW-HXUWFJFHSA-N 462.615 5.190 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C1=O)N1CCCC1 408553367 YDPXQUSYARPMEJ-LICLKQGHSA-N 495.782 5.021 0 40 JKAB O=C1CS[C@H](c2cc(Br)ccc2OCc2ccccc2F)N1c1ccc(Cl)cc1 408556984 LJOJMRMTLYCDOG-JOCHJYFZSA-N 492.797 6.599 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)N[C@H](C)c2ccccc2)c1C 408580964 SANJYZCEFHPECS-GOSISDBHSA-N 488.975 5.111 0 40 JKAB O=C(NC1CCCCCCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408592431 KKTUCYIFHMGPHJ-NRFANRHFSA-N 483.461 5.112 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1cccc2ccccc12)Nc1cccc(C(F)(F)F)c1 408670164 YMQLARKOVKXOQY-UHFFFAOYSA-N 458.436 5.149 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(F)cc3)n2)cc1Cl 408698407 NLMFGOJFJPSOQA-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(Br)cc2)c(C)c1 408699587 UZZRNKTYDAOXLD-UHFFFAOYSA-N 497.396 6.719 0 40 JKAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408702075 BJXREUVNNMADKT-AREMUKBSSA-N 490.581 5.445 0 40 JKAB CSc1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)c1 409026301 LIZUGVNILDWWHO-UHFFFAOYSA-N 494.560 5.570 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)c(Cl)c2)cc1 409094250 CSQVOPQTPNEQAC-UHFFFAOYSA-N 454.426 7.020 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1ccc(F)c(Cl)c1 409094849 GJPGSGKEEXHWGW-UHFFFAOYSA-N 456.905 5.597 0 40 JKAB O=C(O)c1ccc(COc2ccc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2)cc1 409135023 PKBGHAYNMBSNSH-HYARGMPZSA-N 451.544 5.580 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(Cc3ccc(Br)cc3)c12 409149018 VYIFELZCGMJGMV-MTJSOVHGSA-N 483.431 6.459 0 40 JKAB Cc1ccc(COc2c(Br)cc(CNc3ccccc3Cl)cc2Br)cc1 409182343 KSRHKOJJEYKNOZ-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CCC(=O)Nc3ccc(Cl)cc3)cc2)cc1 409182814 OERURQWPCDCDCB-UHFFFAOYSA-N 479.916 5.012 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C(=O)N1c1cccc(Cl)c1 409215231 VUCLFQMXDOLWSV-MFKUBSTISA-N 489.955 7.452 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1cc2cc(Cl)ccc2o1 409355707 KEPIWOROUMPHLX-UHFFFAOYSA-N 461.374 6.057 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl 409369708 FBWOSZBBBGEDGA-INIZCTEOSA-N 493.412 5.359 0 40 JKAB CC(C)CC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570787 RJRLMFNDLGKDBA-UHFFFAOYSA-N 463.666 5.344 0 40 JKAB C[C@H]1CC[C@@]2(C)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C 1529382520 NBGQZFQREPIKMG-JHWAFGSBSA-N 456.711 7.090 0 40 JKAB COc1ccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)COc2ccccc2)cn1 2037931528 RMCFGMQWQHMALC-UHFFFAOYSA-N 459.590 5.223 0 40 JKAB CC(C)CCN1CCCCCCCN(C(=O)COc2ccccc2)c2ccc(C(=O)O)cc2C1 2037949629 HJTUOJYOGZSSBZ-UHFFFAOYSA-N 466.622 5.609 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OC(=O)c5ccccc5)CC[C@@H]4[C@@H]3C(=O)C[C@H]2C1 2049238284 BRNCZORGZCWDRZ-NWFLRGDOSA-N 452.591 5.365 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccccc3-c3ccccc3)cc2)S(C)(=O)=O)cc1 628377 NBZRYHVCTURQAJ-UHFFFAOYSA-N 470.594 5.881 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nnc2-c2cccc(C)c2)cc1 650736 QLTBOKBKFMMJOM-UHFFFAOYSA-N 472.570 5.185 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)cc2c1 884705 NGHQIVUELLKCDV-UHFFFAOYSA-N 453.564 5.137 0 40 JKAB COc1ccc(C(=O)CSc2nnc(CNc3ccc(F)cc3)n2-c2ccc(C)cc2)cc1 925276 PCWUPHQGSHQJLD-UHFFFAOYSA-N 462.550 5.311 0 40 JKAB COc1cc(NC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)cc(OC)c1OC 999523 HIGSROFOQFRKQW-PXNSSMCTSA-N 490.482 5.130 0 40 JKAB COc1cc2cc(CN(Cc3ccccc3Cl)C(=O)Nc3ccccc3)c(=O)[nH]c2cc1OC 1335811 CKNXFCIOGGPJEX-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccccc1OC 1353298 FNPDGJRORVZPQZ-UHFFFAOYSA-N 457.530 5.088 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)C(F)(F)F 1365909 UPAHTSVYXXYXLX-GOSISDBHSA-N 458.933 5.483 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](C(C)C)N1C(SCc1ccc(C(F)(F)F)cc1)=N2 1399093 BWXTXICDHNIUFK-LJQANCHMSA-N 477.508 5.271 0 40 JKAB Nc1c(Br)cc2oc(-c3cccc(I)c3)nc2c1Br 1414013 TXPCHCMBWCKGKZ-UHFFFAOYSA-N 493.924 5.207 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Br)cc1)c1ccc(Cl)cc1 1776153 UWPZHDGCPLJNQF-UHFFFAOYSA-N 489.782 5.590 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2ccc(Cl)cc2)N2CCC(C)CC2)c1C 1890812 JKTYFIPRUKLIRT-XMMPIXPASA-N 453.051 7.092 0 40 JKAB Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Cl)c(Cl)c2)N3)cc1C 2252087 AGMHNYJWIMBGFV-IEBWSBKVSA-N 483.321 6.719 0 40 JKAB Cc1cc2c(cc1C)N(C(=O)[C@H](Cc1ccccc1)N1C(=O)c3ccccc3C1=O)C(C)(C)C[C@H]2C 2291694 SYFYYPYILZJIPD-ZBLYBZFDSA-N 480.608 5.830 0 40 JKAB O=c1/c(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)sc2nc(-c3cccc(Cl)c3)nn12 2393901 QGIRGZOQMJCTAE-ZDLGFXPLSA-N 474.756 5.586 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1 2593757 RPWVTKMZEWYSLM-CSKARUKUSA-N 481.379 7.586 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)Nc1ncc(Cl)cc1Cl 2620696 TYLHKPZJVUCFTQ-UHFFFAOYSA-N 470.287 5.538 0 40 JKAB CCOc1ccccc1-n1c(S)nnc1-c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)F 2792477 IMEWOTMLCHVOBJ-SJLPKXTDSA-N 468.533 5.181 0 40 JKAB O=C(COC(=O)CSc1cccc2cccc(Cl)c12)Nc1ccc(OC(F)(F)F)cc1 3235837 DPKLCMMXWSDQNG-UHFFFAOYSA-N 469.868 5.666 0 40 JKAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3cccs3)c3cccs3)cc2)nc(C)n1 3241504 LJYLCLZKDCLTAA-XSFVSMFZSA-N 496.639 5.197 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCC1=CCCCC1 3272164 PNUOKYJOXIXWQI-UHFFFAOYSA-N 473.693 5.299 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nnc(Nc3ccccc3C)s2)c2ccccc2)c1 3295745 OUOLYWGPFXRZHT-NRFANRHFSA-N 462.600 6.071 0 40 JKAB aggregator Cc1cc(C)cc(-n2c(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)nc3ccccc3c2=O)c1 3341516 UYCJWKVEGQDIKL-UHFFFAOYSA-N 498.608 5.682 0 40 JKAB Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Oc2ccccc2-c2nc3ccccc3s2)c1 3343165 VPDVVYXXXSLSEC-UHFFFAOYSA-N 487.584 7.344 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)NCC(F)(F)F 3356124 QLIDFPBBZGBFST-UHFFFAOYSA-N 467.344 5.528 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1cc(-c2ccccc2)nc2ccc(Cl)cc12 3764226 LIBDSDKJYUPSSN-UHFFFAOYSA-N 490.415 7.508 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 4123010 NVPIWKVFNHIPAK-UHFFFAOYSA-N 489.597 5.936 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)oc3cc4c(c(C)c23)[C@H]2CC[C@]3(C)C(=O)CC[C@@H]3[C@@H]2CC4)cc1 4775852 HWVNVTSNBREUBG-VUYBWUDLSA-N 490.643 8.509 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)cc1C 6146762 UIFBFFFHGOSQPN-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB Cc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)cc1 6407381 SCXFQGPZEYDNHR-UHFFFAOYSA-N 462.596 9.053 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(Br)cc2)cc1OC 8426429 WDFVKAQNVQYUBK-NRFANRHFSA-N 471.782 6.475 0 40 JKAB C[C@@H](O)c1cccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)c1 8444406 CTQREKOBNCIRTE-YVLXSGLVSA-N 470.904 5.564 0 40 JKAB COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1nc2ccc(F)cc2s1)C(F)(F)F 8445402 NWYQFQLMMDMYBM-QGZVFWFLSA-N 496.269 5.016 0 40 JKAB COc1cc(C(=O)Nc2ccc3nc(SCc4ccc(C)cc4)sc3c2)cc(OC)c1OC 8673861 QKNKULQRYHDYQL-UHFFFAOYSA-N 480.611 6.175 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)o1 8686437 RVLNJSBWGUYYJD-GDLZYMKVSA-N 483.612 5.831 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1F)c1ccc(Cl)cc1 8810068 ROXHTKQWGNGBEX-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 8868800 SVCWUZLIKZOOIN-XSATZDNXSA-N 458.528 5.490 0 40 JKAB Cc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)cc1C 8882825 CHVJKHVFBDJFSR-UHFFFAOYSA-N 464.978 6.105 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@H](C)Oc3ccccc3F)o2)c(C)n1Cc1cccs1 8899271 SWIDNXYDQXCEAI-INIZCTEOSA-N 471.579 5.852 0 40 JKAB C[C@@H](c1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(Cl)cc1)N(C)C 9101022 NUHWSFLSYHAFBJ-KSKOPSKJSA-N 459.059 5.421 0 40 JKAB COc1ccc(CCNC(=O)Cc2c(C)c3cc4c(-c5ccccc5)c(C)oc4cc3oc2=O)cc1 9199133 CDNGMBXLVDLDFN-UHFFFAOYSA-N 481.548 5.733 0 40 JKAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3cccc(C(F)(F)F)c3)cc2)cc1 9223469 NDRXOVXVFPRQIT-OAHLLOKOSA-N 490.503 5.200 0 40 JKAB c1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccc6ccccc56)nc4c32)cc1 9331553 WPGDAMAWWPESID-MHZLTWQESA-N 476.539 7.384 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 9354778 SRPGHYPJCUBTKB-UHFFFAOYSA-N 473.579 5.811 0 40 JKAB COc1cc(-c2nc(-c3ccccc3)c(-c3ccc(F)cc3)[nH]2)ccc1OCc1ccccc1 9380457 UAJBITFLWAWKIE-UHFFFAOYSA-N 450.513 7.137 0 40 JKAB Cc1cccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2cccc(C)c2)c1 9428342 XUMZCNXQXCDQDT-FMIVXFBMSA-N 478.333 5.778 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12 9465208 JNBWTEHDNTVLPO-CHWSQXEVSA-N 456.921 5.020 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1c2ccccc2OC[C@@H]1c1ccccc1 9499807 OQRWUUXEDGEBAV-XMMPIXPASA-N 482.609 5.463 0 40 JKAB COc1cc(OC)cc(C2=NC3(CCCCCC3)N=C2SCC(=O)Nc2ccc(F)cc2)c1 9599361 DUBBFMYRJZJVAG-UHFFFAOYSA-N 469.582 5.467 0 40 JKAB CN(C)C(=O)[C@@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)c1ccccc1 9603190 XDUMIMJCEIUCMA-QHCPKHFHSA-N 460.578 5.249 0 40 JKAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4CCC[C@@H]4c4ccc5c(c4)OCCO5)o3)cc2C1 9665326 NCWYFZILCJOBEH-CRAIPNDOSA-N 497.642 5.150 0 40 JKAB O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCC3)[C@H]1CCCC[C@H]1c1nc2ccccc2s1 9712387 SLKZTAPKTYUUJH-KGLIPLIRSA-N 465.600 5.100 0 40 JKAB Cc1ccc(C(=O)NCCSCc2ccccc2F)cc1S(=O)(=O)Nc1cccc(C)c1C 10112057 YPZNDMLUYAOKJM-UHFFFAOYSA-N 486.634 5.215 0 40 JKAB CC(C)(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 10371024 DVNSPXXTGHEAKR-UHFFFAOYSA-N 471.022 6.010 0 40 JKAB COc1ccc(-c2c(C)c3ccc(OCC(=O)Nc4cc(C)cc(C)c4)c(C)c3oc2=O)cc1 11865153 HUBNPRPJEDHNHX-UHFFFAOYSA-N 457.526 5.720 0 40 JKAB biogenic O=C(COc1ccc(Cl)cc1)N(CCc1ccccc1)c1nc(-c2ccc(F)cc2)cs1 12469290 FZHRJBVPGQFWIJ-UHFFFAOYSA-N 466.965 6.257 0 40 JKAB CC[C@@H](C)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 12476923 ACWPYFHVBQWNIU-LYZGTLIUSA-N 489.685 6.423 0 40 JKAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccnc1 12533488 JYFGLFWBDJNZTI-OXJNMPFZSA-N 456.015 5.153 0 40 JKAB COc1ccccc1/C=C1\CCC[C@@H]2C1=NN(C(=O)c1cccc(Cl)c1)[C@@H]2c1ccccc1OC 12560017 VDVDHSGUWFAYPT-HHHAMZASSA-N 486.999 6.794 0 40 JKAB Cn1c(CSc2nc3ccccc3s2)nnc1SCc1cccc(C(F)(F)F)c1 12600233 MSSAPZMQDVQOPH-UHFFFAOYSA-N 452.552 6.028 0 40 JKAB CCOC(=O)[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)c1ccccc1 12620235 MPGMXTDLIIWYJH-OAQYLSRUSA-N 450.947 5.436 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)CSc2cc(C)ccc2C)c1 12620907 GYJLMWNBFONUJZ-UHFFFAOYSA-N 489.707 5.055 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c12 12623409 YMQHJWPXVJFFRW-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB CCc1cc2oc(=O)cc(COC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)c2cc1Cl 12635017 RNPGVOWWAGGOOQ-UHFFFAOYSA-N 465.889 5.520 0 40 JKAB CC(C)c1ccc(/C=C\c2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn23)cc1 12856594 OLXCUASFRHVQQK-YVMONPNESA-N 475.927 6.637 0 40 JKAB CC1(C)[C@@H](O)CC[C@]2(C)C3=CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 12871005 DPWVNICGMWYCAP-KVIBWAOPSA-N 454.695 7.154 0 40 JKAB biogenic O=C(c1ccc(Cl)c(Cl)c1)n1ccc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1 12956196 DKQWRLQCMOPEMB-UHFFFAOYSA-N 475.734 6.917 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2cccc(C(F)(F)F)c2)cc1 13098280 XUROZIWGRQXCCN-UHFFFAOYSA-N 480.508 5.326 0 40 JKAB CC(C)c1ccccc1-n1c(SCc2nc(-c3cccc(Cl)c3)no2)nnc1-c1cccnc1 13098451 DYYDPGWNZRQQTM-UHFFFAOYSA-N 489.004 6.448 0 40 JKAB CCN(C(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1cc(C)ccc1C)C1CCCCC1 13117216 YOMIUSMCGIQPRA-UHFFFAOYSA-N 483.081 6.478 0 40 JKAB CN(Cc1ccc(F)cc1)C(=O)COc1ccc(-c2ccc(I)cc2)cc1 13129296 BQAQUSHMZGTXSP-UHFFFAOYSA-N 475.301 5.135 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4n3Cc3ccccc3)o2)cc1 13131931 KOPXJQAWFZBXIQ-UHFFFAOYSA-N 490.481 7.207 0 40 JKAB CCN(C(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccccc1 13138088 CYELOILZEKYKLB-KRWDZBQOSA-N 463.990 5.573 0 40 JKAB COCCn1c(C)cc(C(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1C 13141987 IDQHVPCURPEQGI-UHFFFAOYSA-N 482.989 5.721 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)C(=O)N1CCc2ccccc21 13165256 MOWQLEHHGGCILV-QGZVFWFLSA-N 476.001 5.168 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCCC3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13499043 JOJUMNFTHJVSPA-MHZLTWQESA-N 490.696 6.169 0 40 JKAB Cc1ccc2cc(CN(C3CCCC3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1C 13499141 WYZRYEZFGLDZLF-SANMLTNESA-N 476.669 5.779 0 40 JKAB COc1ccccc1CCC(=O)N(CC(C)C)c1nnc(-c2ccc(C(C)(C)C)cc2)s1 13510060 ZWJAFGBILAVFON-UHFFFAOYSA-N 451.636 6.133 0 40 JKAB O=C(Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O)c1ccc(Cl)cc1 13549176 YHRGMXADYVODCP-UHFFFAOYSA-N 453.723 5.863 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1OC 13685345 BCLZYYJWFWROKV-HXUWFJFHSA-N 498.579 5.236 0 40 JKAB O=C(CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl 13776990 JIJIPXXOLJEYFK-PKKBDPGCSA-N 477.388 5.029 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)cc1C 13844335 MOZYHMQJQDGUMR-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2CC)cc1 13871600 CBASKSZWBDSUOO-HNNXBMFYSA-N 475.014 5.393 0 40 JKAB COc1ccc(NC(=O)c2ccc3nc(-c4ccsc4)c(-c4ccsc4)nc3c2)cc1OC 13992090 FIDOGAYBGYNFCO-UHFFFAOYSA-N 473.579 6.356 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1Cl 14069802 QKTHCDWGBQLGJK-UHFFFAOYSA-N 472.195 5.282 0 40 JKAB CCNC(=O)c1cccc(NC(=O)c2cc(Br)c(OCc3ccccc3)c(OC)c2)c1 14111730 CZBFLRJKYLTTOG-UHFFFAOYSA-N 483.362 5.039 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)c1 14154335 KSUGPKQFUPSBSL-UHFFFAOYSA-N 496.938 6.337 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc(Br)ccc1OC 14271985 RCWZTKGCRUABBA-UHFFFAOYSA-N 469.360 5.995 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 14273702 RJZXSQHCBJXWOR-DPCFLFMUSA-N 455.385 7.284 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)ccc3O)nc2c1 14275187 IRTJDHHRAZYDFJ-UHFFFAOYSA-N 489.597 5.924 0 40 JKAB CCn1cc(C(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(OC)cc2)c2ccccc21 15019435 UIVZFONLNRZILQ-UHFFFAOYSA-N 482.609 5.816 0 40 JKAB COc1ccccc1[C@H]1[C@@H](C(=O)Nc2ccc(F)cc2Cl)CCC(=O)N1c1ccc(C)cc1 15327171 NFWUZRGOQUROLM-CPJSRVTESA-N 466.940 5.919 0 40 JKAB COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2)cc1OC 15778222 NZSPCAPCGIZLEU-JOCHJYFZSA-N 478.614 5.260 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccc(C)cc3)c(C(=O)Nc3ccncc3)n2)cc1 15835378 ZTYLYPMWNSCCSC-UHFFFAOYSA-N 458.612 6.184 0 40 JKAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1 15987457 IPIGDUGWUWVHSX-OAHLLOKOSA-N 454.980 5.066 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)cc1 16161950 GCAXAOKVTQVTJZ-IMEWXKHHSA-N 455.377 5.871 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1ccc2ccccc2c1 16284543 UOIZTISILHJUEO-UHFFFAOYSA-N 487.588 6.162 0 40 JKAB C[C@@H](CCCNC(=S)Nc1ccc(Cl)cc1)CNC(=S)Nc1ccc(Cl)cc1 16576286 SDZNIJHKUDQZKK-AWEZNQCLSA-N 455.480 5.683 0 40 JKAB Cc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3Cl)n(-c3cccc(C)c3)c2=S)cc1 16769355 RMXLZCXUTDYDBM-UHFFFAOYSA-N 483.424 6.633 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)Nc1cccc(-c2ccc(CO)o2)c1 20151087 UHEFNJGGCCKPAJ-FMIVXFBMSA-N 453.416 6.370 0 40 JKAB O=C(Nc1ccc(C(=O)c2ccncc2)cc1)c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1 20436496 CPXCTRJAKGOODE-FQEVSTJZSA-N 468.353 5.437 0 40 JKAB CC(C)C[C@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccccc1 20454773 ZYIIGIOFLHGTQB-QHCPKHFHSA-N 456.995 5.658 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cc(OC)ccc2OC)cc1 20970199 CLCXASKMAGHQOC-SANMLTNESA-N 468.557 5.544 0 40 JKAB CCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1-c1ccccc1OC 21182036 STZPFYZQSUUXNM-UHFFFAOYSA-N 466.632 5.477 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1 21595713 HQCGENJUMGIQCG-JLHYYAGUSA-N 451.979 5.727 0 40 JKAB Cc1ccccc1-n1cc(-c2ccccc2)c2c(N3CCN(C(=O)c4cccc(F)c4)CC3)ncnc21 21796636 FWIAGWJFXALTQO-UHFFFAOYSA-N 491.570 5.497 0 40 JKAB Cc1cccc(NC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@H](c4ccccc4)C(=O)N23)c1C 21937454 JHFOXKCYPFVNIA-WZONZLPQSA-N 468.582 5.395 0 40 JKAB Cc1ccc(N2CCC[C@H](C(=O)N(Cc3nc(-c4cccc(C)c4)no3)C3CCCCC3)C2)cc1 22255720 FSVJOKMETFDFCG-DEOSSOPVSA-N 472.633 5.931 0 40 JKAB Cc1ccc(N2CCC[C@@H](C(=O)N(Cc3nc(-c4ccc(Cl)cc4)no3)C3CCCC3)C2)cc1 22255961 RCKVYJLGYOXBCB-OAQYLSRUSA-N 479.024 5.886 0 40 JKAB FC(F)Oc1ccc(-c2cc(-c3ccc(OC(F)F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 22757622 XKIWBQGZRVBHIS-UHFFFAOYSA-N 497.275 7.716 0 40 JKAB Oc1c([C@@H](c2cccc(Br)c2)N2CCCCC2)sc2nc(-c3ccco3)nn12 22852016 QAXGLIBCYOQVEB-MRXNPFEDSA-N 459.369 5.094 0 40 JKAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCCC[C@@H]1c1nc2ccccc2s1 23856073 XRRROCJWODKMSD-FUFSCUOVSA-N 496.636 5.471 0 40 JKAB O=C(NCCc1c[nH]cn1)c1cc(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 25186134 CJDKUROMNZOQLD-UHFFFAOYSA-N 474.977 5.012 0 40 JKAB O=C(Nc1nc(-c2ccccn2)cs1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 25637647 SQFKHPHASUKWJV-UHFFFAOYSA-N 467.904 5.127 0 40 JKAB CN(c1ccc2sc(C(=O)Nc3ccc(Cl)cc3)cc2c1)S(=O)(=O)c1ccc(F)cc1 28209100 YFJDXXYDGAQXDE-UHFFFAOYSA-N 474.966 5.771 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F 32101237 YZYMLSFDAIPZHM-XTZNXHDOSA-N 481.685 5.302 0 40 JKAB COc1cccc(-n2c(SCc3ccccc3C)nc3cc(C(=O)N4CCCC4)ccc3c2=O)c1 33078061 DJIXBROQLUPWPC-UHFFFAOYSA-N 485.609 5.231 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccc(F)cc2)cc1 33715811 LOWCOFDMNOERME-UHFFFAOYSA-N 478.545 5.212 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2CC(=O)Nc1ccccc1F 35400116 URKXUAASTKWGPT-UHFFFAOYSA-N 474.923 5.139 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN[C@@H]2CCC[C@H](C)[C@H]2C)cc1 35401535 KWTDNYWMQJKEKM-ZMFXZXPTSA-N 469.629 5.940 0 40 JKAB O=C(NCc1ccccc1Cn1cccn1)c1ccccc1CSc1nc2ccccc2[nH]1 36394444 HBYAKOANNCABAV-UHFFFAOYSA-N 453.571 5.030 0 40 JKAB COc1cc(/C=C/C(=O)N(Cc2ccccn2)c2nc3c(Cl)cccc3s2)cc(OC)c1OC 36690459 DBQPBHCZECWZLI-ZHACJKMWSA-N 495.988 5.617 0 40 JKAB O=C(c1ccc(O)cc1)C1CCN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1 40040066 CXLRRPIVYCWIRY-UHFFFAOYSA-N 469.459 5.938 0 40 JKAB Cc1nc(N2CCN(C(=O)N(C)Cc3ccccc3)CC2)c2c(-c3cccs3)csc2n1 40135298 UEOKZXBHAVFZCE-UHFFFAOYSA-N 463.632 5.102 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1 44880764 UTGJEVFCVWJUKF-DEOSSOPVSA-N 498.648 6.190 0 40 JKAB Cc1nn2c(N3CCN(Cc4ccc(Cl)cc4)CC3)cc(C(C)C)nc2c1-c1ccccc1 54284484 YHFZEBXSSPPLEZ-UHFFFAOYSA-N 460.025 5.804 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](NCc1ccc(-c2csc(C)n2)s1)c1ccccc1 57296890 KKTZQARILTTWSD-XMMPIXPASA-N 463.628 5.967 0 40 JKAB FC(F)(F)c1cc(NC(=S)N[C@@H]2CCCC[C@H]2N2Cc3ccccc3C2)cc(C(F)(F)F)c1 59574061 KIDBBKIWFZMJNT-WOJBJXKFSA-N 487.513 6.338 0 40 JKAB CCOc1ccccc1N1CCN(c2nc3c(-c4cccc(Cl)c4)nnn3c3ccccc23)CC1 67262728 PHWYYKAJDGVEKM-UHFFFAOYSA-N 484.991 5.323 0 40 JKAB Cc1cccc(C2=NN(C(=S)NCCc3ccccc3)[C@@H](c3ccc4nccnc4c3)C2)c1 79060661 MAGCYQCTIFMMJV-AREMUKBSSA-N 451.599 5.207 0 40 JKAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(C)c1C(=O)CSc1nc2ccccc2s1 96306000 SFRYPFINLQFCNO-UHFFFAOYSA-N 471.991 5.596 0 40 JKAB C[C@H](NC(=O)CSc1ccccc1C(=O)Nc1ccccc1-c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 102334466 LBMZWRNPCRGOQJ-IBVSPSLBSA-N 484.665 6.639 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(N(CC)CC)cc3)CC(O)=C2[C@@H]1c1ccco1 102794815 ULAXMDVHJOMESA-JRPXNJEYSA-N 483.612 7.086 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)c1ccc(-c2ccccc2)cc1 103140535 HBSPXQDUQOQCRG-QQTULTPQSA-N 499.566 7.411 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OCc1cccc(C)c1 106735527 PIGRZEXUUOEFBA-MSXFZWOLSA-N 497.975 6.612 0 40 JKAB CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccc(Cl)cc1Cl 195999288 FECJFQGVPGQQCF-UHFFFAOYSA-M 480.064 7.496 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@H]32)nnc1-c1ccc(OC)cc1 199403573 RODXVLSQQYHWKC-CTNGQTDRSA-N 476.627 5.068 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 222574212 CWIWYTREXJNGQX-GOSISDBHSA-N 471.022 5.811 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c(C)c1 222942160 VDDWIZIGYCNKHM-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 223268867 XGNZWTJOKOATBV-NRFANRHFSA-N 451.394 5.014 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1C(C)C 223269378 UXDPZKWKJVNVEN-JOCHJYFZSA-N 456.630 6.176 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 223474567 QHUPLBGHAPVOTA-QDPGVEIFSA-N 491.075 6.136 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C 223541074 VGOTZDNNYLDWGX-GJZUVCINSA-N 493.047 5.582 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 223639600 KYISTWREUHSBMD-LXFBAYGMSA-N 491.075 6.054 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1cccc(C(F)(F)F)c1 223662135 NAFLUEBOYKSHGO-UHFFFAOYSA-N 462.449 5.010 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)Nc1ccccc1Sc1ccccc1 223695334 NNBCDLQRMPJUJZ-MOHJPFBDSA-N 470.619 6.617 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cn2)cc1 223788400 SYEOAOTWZRBLRN-DQEYMECFSA-N 455.587 5.152 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 223853119 AAUXSUUOBJXDSU-GOSISDBHSA-N 477.432 5.629 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 223903566 FWLFNLNIRTXEIH-OAHLLOKOSA-N 499.891 6.215 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223924345 JFOSQVXLHCVHOO-GOSISDBHSA-N 461.433 5.711 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 223975704 HKDPSHUFEHDSGP-HNNXBMFYSA-N 451.369 5.151 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)cc1 223982946 XVWUHCFULOBYBD-JWQCQUIFSA-N 459.619 5.524 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)o1 224184147 HVZWYEXLLYCFFJ-DNQXCXABSA-N 455.539 5.525 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 224313907 MTYKSXPCYRIQIZ-RUZDIDTESA-N 466.984 5.188 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 224458078 KYGRXBNQHDDAIO-OAQYLSRUSA-N 498.410 5.050 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1COc1ccc(-c2ccccc2)cc1 224557314 NGFLLPDSIKLMPE-UHFFFAOYSA-N 480.564 6.542 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1cc(C)cc(C)c1C 224616441 WUPJYSGCBQNBEC-FMIVXFBMSA-N 498.667 6.061 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)ccc1F 224911134 SSLIDHPDSSJIBT-BJKOFHAPSA-N 473.529 5.664 0 40 JKAB CSc1cccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)c1 224944177 ZQJUKBTUIVQXDU-UHFFFAOYSA-N 465.372 6.745 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224953323 AFYQQPWWSQBPMK-UHFFFAOYSA-N 483.749 6.685 0 40 JKAB COc1ccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224971422 CKJOFMWGYCJPOU-OAQYLSRUSA-N 480.649 5.238 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccs3)cc2Cl)CC1 224976834 XWQUTLCSDADHEA-DHIUTWEWSA-N 469.079 6.210 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(OC)cc1 225119562 KXCJYQNVXHMYMB-HHHXNRCGSA-N 480.649 5.419 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 225163754 ZBBXGTGONVMRSR-HXUWFJFHSA-N 451.394 5.014 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 225190253 TXKUSEWWPKWKQD-DEOSSOPVSA-N 491.072 6.218 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 225300973 JNPKSOADRJYLAO-OAQYLSRUSA-N 465.421 5.323 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1c1ccc(OC2CCCC2)cc1 225382162 IOGIDWFPIAEZDY-SVBPBHIXSA-N 472.658 6.497 0 40 JKAB CC[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(C)c(C)c1 225519186 UCBGMBOSTAFJNN-NRPPHEFGSA-N 478.614 5.421 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225546554 JEODESKVMDKGHH-NFBKMPQASA-N 459.030 5.366 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 225576380 BOHRAUDYQGOGAS-SXOMAYOGSA-N 499.615 5.321 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 225593080 IJBUYLXKBRLJIP-QGZVFWFLSA-N 451.007 5.293 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(C)cc1 225620309 NOHNASIBDOBCQC-VWLOTQADSA-N 481.061 5.268 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)c1 225847531 MZPCQKCWPPWBDN-UHFFFAOYSA-N 471.022 5.504 0 40 JKAB CCN(c1ccc2sc(C(=O)N(C)c3cccc(OC)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 225853403 SOPJZLHRTNGVBH-UHFFFAOYSA-N 494.638 5.710 0 40 JKAB Cc1ccc(N2[C@H](c3ccc(Cl)cc3)Oc3c(ccc4ccccc34)[C@@H]2c2ccc(Cl)cc2)cc1 226760608 ONWHVQIDBHBKFS-SMCANUKXSA-N 496.437 9.142 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCc4ccccc4)CC(=O)O)ccc3O2)cc1 257208761 BNMRHOOJOWCRTJ-SSEXGKCCSA-N 471.597 5.516 0 40 JKAB O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257226144 FJHLEYAQHUNCFX-JOCHJYFZSA-N 450.901 5.425 0 40 JKAB O=C(c1ccc(Cc2ccc(F)cc2)nc1)N1CCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257287800 PROBJBFKTKIFDK-RUZDIDTESA-N 459.496 5.507 0 40 JKAB O=C(O)c1ccc([C@@H]2CCCN2C(=O)c2ccc(Cl)cc2)nc1COc1ccccc1Cl 257336924 YQPBTQWQWFMRCP-NRFANRHFSA-N 471.340 5.643 0 40 JKAB Cc1cc2c(=O)c(-c3ccc(OCCCCCC(=O)O)cc3)coc2cc1OCCCCCC(=O)O 263583645 QCJNRHDJWQFJPR-UHFFFAOYSA-N 496.556 5.816 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(Cl)c3)cc3cc(Cl)ccc32)cc1 408582233 WAMPNFXOCOUEEW-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408591054 IDBFLNXHEMKLGY-FQEVSTJZSA-N 483.804 5.175 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccccc1Oc1ccccc1 408597695 VWHVKHFIWASONF-UHFFFAOYSA-N 486.593 5.529 0 40 JKAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)cc1 408639110 FHBKWHUYZMDHFF-NRFANRHFSA-N 456.586 6.330 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(F)cc3)cc2)cc1 408673026 XYLHCORKGYRUDZ-UHFFFAOYSA-N 492.547 5.816 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408696077 VVRLJTBFPBXNGW-UHFFFAOYSA-N 487.774 6.546 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1 408696597 CMNXDGHKTSZYEY-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2-c2ccc(-c3ccccc3)cc2)c1 408727331 VYILBNPKZWYOTC-UHFFFAOYSA-N 498.413 8.074 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S1 408800233 OBNDXHHFMILIFW-UHFFFAOYSA-N 453.946 6.130 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4C)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 409080326 NCKTXPSHYJMISM-ALMNYQQGSA-N 477.560 5.436 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1sc2c(c1C(=O)Nc1cccnc1)CCCC2 409109398 CVXBSNXCDCTAEO-UHFFFAOYSA-N 476.385 5.599 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)cc(Br)c1OCc1ccccc1F 409112586 FBAJUJBZWCKBCL-UHFFFAOYSA-N 458.371 6.740 0 40 JKAB CCOc1ccc(NCc2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)cc1 409114360 GYEUVBQEYRMZBY-UHFFFAOYSA-N 452.381 7.736 0 40 JKAB Cc1cc(C)c(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 409114755 IKXJCCCLZNAKJQ-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCCc1sc2nc(SCC(=O)c3ccccc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409117421 NMKUNPZSRXAFCW-UHFFFAOYSA-N 469.031 6.337 0 40 JKAB O=C1NC(=O)/C(=C/c2cn(Cc3ccc(Br)cc3)c3ccc(Br)cc23)S1 409125945 BJGYFIZVTPZMLE-IDUWFGFVSA-N 492.192 5.539 0 40 JKAB Cc1ccc(COc2ccc(C[C@@H]3SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)cc1 409161181 KNBSKPMPTWOXEP-QHCPKHFHSA-N 451.975 6.034 0 40 JKAB O=C(OCc1ccc(Cl)c(Cl)c1)c1cccc(C(=O)OCc2ccc(Cl)c(Cl)c2)n1 409173422 MQXSIQMYQFDGTB-UHFFFAOYSA-N 485.150 6.409 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1 409231018 AUYUGZRLEVXEDM-RGVLZGJSSA-N 491.733 6.462 0 40 JKAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCc1ccc(Cl)c(Cl)c1 409338568 MGUGVMRNKNWYKF-UHFFFAOYSA-N 455.798 5.481 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 409350179 UJMCDPHCYTWHOC-UHFFFAOYSA-N 481.405 5.139 0 40 JKAB O=C(CSc1nnc(COc2ccccc2F)o1)N1c2ccccc2Sc2ccccc21 409385431 LTUOXGQRFYPLHU-UHFFFAOYSA-N 465.531 5.709 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2Cl)c(C)c1 409412052 QNQQJORPEVWSSQ-UHFFFAOYSA-N 497.831 5.994 0 40 JKAB CCN1CCCCN(C(=O)c2ccccc2Cl)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561022 JYGPRGACOKTSOL-HSZRJFAPSA-N 491.031 5.728 0 40 JKAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cc1ccc(Cl)cc1)CCOCCO2 643574400 VBHFLJVAHBBSSD-UHFFFAOYSA-N 464.005 5.474 0 40 JKAB Fc1ccccc1CN1CCOc2ccccc2CCCCC2(CCN(Cc3ccncc3)CC2)C1 643578988 MLVKVLYABZGEPI-UHFFFAOYSA-N 487.663 6.111 0 40 JKAB CN1CCCCCCN(C(=O)c2cccc(N(C)C)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582019 HYXXACNQCSWNJG-VPUSJEBWSA-N 477.649 5.231 0 40 JKAB CN1CCCCCN(C(=O)c2ccc(Cl)cn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643582533 HXBBJHZFDNHXMB-QHCPKHFHSA-N 492.019 5.123 0 40 JKAB O=C(c1cccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)c1)N1CCCC1 867585 CNTCDSOWGGKIJO-UHFFFAOYSA-N 473.374 6.039 0 40 JKAB COc1ccc(C(=O)CN2C(=O)CN=C(c3ccc(Cl)cc3)c3c2sc2c3CCCC2)cc1 924580 NJKXTBWPOUOHEI-UHFFFAOYSA-N 479.001 5.356 0 40 JKAB Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N[C@H]2CCCC[C@@H]2C)cc1 925270 YPHLIHWWLZXBQP-AVRDEDQJSA-N 467.614 5.114 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)Nc3ccccc3F)cc2c1 1327268 MHNYZYBJIOZYHU-UHFFFAOYSA-N 459.521 5.473 0 40 JKAB CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1cc(Cl)ccc1OC 1353594 OIYJXUJKAHTAQT-UHFFFAOYSA-N 469.900 5.049 0 40 JKAB Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)cc1 1364150 URAKXLMMBGTVMU-UHFFFAOYSA-N 457.599 5.772 0 40 JKAB O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc1 1433762 UIRNMCRFFYWCBB-UHFFFAOYSA-N 496.475 5.380 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1C 1844814 RWOGCAXVALHTOS-MDZDMXLPSA-N 469.393 7.239 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1 2062668 HYZPRUKGJCJBST-UHFFFAOYSA-N 483.793 7.461 0 40 JKAB CCCCOC(=O)c1ccc(N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 2071821 HCNBRSLPUATLJB-FQEVSTJZSA-N 457.785 5.490 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)sc2c1CC[C@H](C)C2 2108490 MXZHFWXLXLQLEI-INIZCTEOSA-N 486.593 6.136 0 40 JKAB COc1cc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc(OC)c1 2217353 IKLIRLSDWGBLRY-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CC(C)c1nc2sc3c(SCc4ccc(Br)cc4)ncnc3c2c2c1CCC2 2251021 SYSGIWSYFNYZLQ-UHFFFAOYSA-N 470.461 6.906 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2ccc(OC)cc2)cc1 2251848 YGLDGQVXRVCMMX-LOSJGSFVSA-N 484.581 5.199 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCc4ccccc4F)n12)C[C@](C)(CC)OC3 2374855 RLHXTCCTHPJLNQ-QHCPKHFHSA-N 488.679 6.514 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)ccc1OCc1ccccc1 2489402 GHLTWDPMXABOHA-MHZLTWQESA-N 490.515 5.525 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N[C@](C)(c2ccc(Cl)cc2)C=C3c2ccc(Cl)cc2)cc1 2616087 IDFQOYWNJKNGFO-MHZLTWQESA-N 460.408 7.569 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2Cc1ccc(C)cc1 2691996 KNVGAMVKUCCTCK-UHFFFAOYSA-N 467.974 5.243 0 40 JKAB CCc1cccc(C)c1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccccc1 2699182 ZTQANUXHGSNTEB-UHFFFAOYSA-N 476.623 6.009 0 40 JKAB Cc1cccc(NC(=O)COc2cccc3c2CCN(Cc2ccc(Br)cc2)C3=O)c1C 2716222 FXNPCZUOQOCSIH-UHFFFAOYSA-N 493.401 5.282 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3011190 QUBKKQXPUFMNSH-KBXCAEBGSA-N 464.831 5.178 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1F 3021895 VVHSLSIPHHRBLB-UHFFFAOYSA-N 459.370 5.338 0 40 JKAB CC(C)OP(=O)(OC(C)C)[C@@H](Nc1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12 3154770 FEYKVAKEOUOJPS-OAQYLSRUSA-N 454.429 7.341 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)c1 3296003 PUNXJBLWRGOVQE-UHFFFAOYSA-N 497.502 5.282 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)s2)c(C)c1 3318689 ROTRIAGYWPQEQX-UHFFFAOYSA-N 452.649 5.472 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 3348645 GEYIJZDGAJUGMM-HXUWFJFHSA-N 496.592 6.498 0 40 JKAB CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Br)cc2)nc1C 3643189 LLTCMIHCJCXQFM-SFHVURJKSA-N 495.354 5.273 0 40 JKAB O=C1S/C(=C/c2ccccc2)C(=O)N1C[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 6445970 UIUCZPXLZAQRJR-TXRNYMQSSA-N 497.403 6.199 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc4c(c3c2)CCCC4)cc1 8439004 MJHCHQOEQMGMPO-UHFFFAOYSA-N 459.567 5.910 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2Cc2c(C)cc(C)cc2C)CC1=O 8606484 RZWRCQAKFRITGQ-JOCHJYFZSA-N 453.586 5.929 0 40 JKAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)c1 8752408 RCEASHVQNYTHPA-QFIPXVFZSA-N 466.585 5.307 0 40 JKAB CCOc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccccc2)cc1 8756886 GSYZEGPWZYEAMJ-UHFFFAOYSA-N 478.595 5.536 0 40 JKAB CC[C@H](C)NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O 8789963 ZZCCEZNRXCPJOI-OTGIWPJISA-N 492.579 5.179 0 40 JKAB biogenic Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 8835283 LADSAZUKAWWYEH-UHFFFAOYSA-N 478.577 5.843 0 40 JKAB O=C(NC(=S)Nc1ccc(I)cc1F)c1ccc(-c2ccccc2)cc1 8895006 JSTZYBDGMLGXHK-UHFFFAOYSA-N 476.314 5.224 0 40 JKAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(Cl)c4Cl)o2)N3)C1 8921345 VTEGKNJLWMREJP-IBGZPJMESA-N 492.384 6.258 0 40 JKAB C[C@@H]1C[C@@H](N(C(=O)/C=C/c2ccccc2)c2ccccc2)c2ccccc2N1C(=O)/C=C/c1ccccc1 9034182 VSAWJOXPMYNXRQ-NJCHKYAHSA-N 498.626 7.313 0 40 JKAB O=C(Nc1nnc(-c2ccccc2)o1)c1ccc(NC(=O)c2ccccc2C(=O)c2ccccc2)cc1 9062091 MXUCMYNHRFJCER-UHFFFAOYSA-N 488.503 5.472 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccccc1F 9113841 CAVZBORQSDOKNI-UHFFFAOYSA-N 461.852 5.692 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccc2c(c1)OC1(CCCC1)O2 9127418 MGNMADQUZGWVMY-UHFFFAOYSA-N 474.542 5.300 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cc(Cl)ccc1O 9142402 NYDXLPBLBFRQHD-XBXARRHUSA-N 467.761 6.139 0 40 JKAB Oc1cc(OCc2ccccc2)ccc1-c1n[nH]c(C(F)(F)F)c1-c1ccc(Br)cc1 9160114 RLJJWVWTELISMQ-UHFFFAOYSA-N 489.291 6.810 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)CC1 9192644 VPVIWIHTYNQMHG-UHFFFAOYSA-N 455.602 5.152 0 40 JKAB CCC(=O)N(CC[C@@]1(c2ccccc2OC)CCO[C@@H](C(C)C)C1)Cc1ccc2c(c1)OCO2 9236637 OOAZQSPTORZMJI-IXCJQBJRSA-N 467.606 5.326 0 40 JKAB biogenic COc1ccc(C)c2sc(N(Cc3ccncc3)C(=O)c3ccc(Br)s3)nc12 9317700 MMGOBIKEQOQPQJ-UHFFFAOYSA-N 474.405 5.679 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2cccnc2)n1-c1cc(Br)ccc1Br 9379822 ZDXYPARIUHZCJP-JXMROGBWSA-N 483.163 5.476 0 40 JKAB O=P(OC1CCCCC1)(OC1CCCCC1)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1 9424522 OSHPFWMDTBWTIH-RUZDIDTESA-N 461.970 8.342 0 40 JKAB COc1ccccc1C(=O)Nc1sc2ccccc2c(=O)c1-c1ccc(Br)cc1 9429878 VRUHRQIWRMCSBT-UHFFFAOYSA-N 466.356 5.952 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4Cl)[C@@H]3C2=O)cc1 9454679 ODJHQDUYRVGTKL-VXNXHJTFSA-N 462.933 5.180 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4ccncc4)nc13)O2 9510615 BGHSMIVPGKBHHO-NRFANRHFSA-N 492.930 5.015 0 40 JKAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N[C@H](C)CCc1ccc(O)cc1 9514479 QIWGOKXFXGDQPQ-SJORKVTESA-N 493.654 5.116 0 40 JKAB O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCCC[C@@H]1c1nc2ccccc2s1 9581911 CBOQQASCEDRNLT-QYAIIROKSA-N 495.670 5.063 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)[nH]c1-c1ccc(F)cc1)NCc1ccco1 9674122 CEYCLOXBJQDJHW-UHFFFAOYSA-N 486.366 5.647 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc(F)c(Cl)c1 9859658 YBXHAARXIJYBMT-UHFFFAOYSA-N 495.938 6.503 0 40 JKAB S=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 9876777 FBQKBCVSASEDRZ-UHFFFAOYSA-N 457.430 6.256 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(C)c1 9892759 NJSLRGBJGZNJJA-IBGZPJMESA-N 453.550 5.415 0 40 JKAB CCCCN(CCCC)C[C@H](O)CN(c1cccc2ccccc12)S(=O)(=O)c1ccc(C)cc1 9968835 JGNUPFHQUQZLQB-VWLOTQADSA-N 482.690 5.607 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)C(c1ccccc1)c1ccccc1 11309270 LELQKLHXPAOJMV-UHFFFAOYSA-N 491.620 5.669 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)s3)cs2)cc1 11617223 LXDKGKNIUQXHNM-UHFFFAOYSA-N 484.068 5.588 0 40 JKAB COC(=O)c1c(NC(=O)c2nc(SCc3ccccc3F)ncc2Cl)sc2c1CCCC2 11913893 MCBLCVLNUZICCZ-UHFFFAOYSA-N 491.997 5.541 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)cc1 12062581 FXDIGEJTGZISFB-IFMALSPDSA-N 474.557 6.039 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3cccc4ccccc34)cc2)cc1 12193153 SALKSWRNOFLINR-ZFEZZJPFSA-N 496.610 7.970 0 40 JKAB COc1ccc(C(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccc(C)cc4)c3c2N)cc1 12249966 DWAIMAOBOXOYLW-UHFFFAOYSA-N 464.590 7.069 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2cc3ccccc3cc2NC(=O)c2ccc(OC(C)C)cc2)cc1 12377485 MUCVGZIHTBPPPC-UHFFFAOYSA-N 482.580 6.919 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2cccc(Br)c2)n1-c1cccc2ccccc12 12436986 SKFCPYJHTPUHNH-FOCLMDBBSA-N 453.339 6.472 0 40 JKAB CCCCc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccncc2)cc1 12474055 IQDKLMIGAQDVLZ-UHFFFAOYSA-N 478.021 6.056 0 40 JKAB O=C(/C=C/c1cccnc1)OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1 12595360 JFYRHLQFIAQDRK-MDWZMJQESA-N 473.529 5.134 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1S(=O)(=O)N1CCCCC1 12697177 KSELZGCIHXJQDZ-FYWRMAATSA-N 484.662 5.769 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccccc3Cl)cc2c1 12706855 HKLHINKHHPNIOP-UHFFFAOYSA-N 459.977 6.287 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)NC[C@@H](C)c2ccccc2)n1Cc1ccccc1 12788187 VREHGLDTHVXDCB-UYAOXDASSA-N 460.603 5.295 0 40 JKAB C[C@H](Sc1nnc(NCCc2cccs2)s1)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 12812998 QGMPHOUPESRHCW-NEPJUHHUSA-N 489.717 5.530 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 12930174 PDGVDBBOJHFSPX-UHFFFAOYSA-N 467.399 5.054 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)cc1 13039294 RAFZLBJHKXUABJ-SFHVURJKSA-N 472.566 5.635 0 40 JKAB Cc1ccc(-c2nn(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)c(=S)n2-c2ccc(C)cc2)cc1 13070070 QLSKJFBDPLPTFD-RUZDIDTESA-N 498.652 6.253 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 13129886 LSMPMTBPSMQLJJ-UHFFFAOYSA-N 485.506 5.828 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4o3)cc2)CC1 13146686 MROADLPIQJLHRE-UHFFFAOYSA-N 475.570 5.168 0 40 JKAB O=C(NCCc1ccc(C(F)(F)F)cc1)c1oc2ccccc2c1CSc1ccc(Cl)cc1 13147780 ABVQENOYOIQDDB-UHFFFAOYSA-N 489.946 7.370 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13499002 WPNDODNNGMAGKH-HSZRJFAPSA-N 478.666 5.347 0 40 JKAB Cc1ccc(-n2c(/C=C/c3ccc(O)cc3)nc3ccc(I)cc3c2=O)c(C)c1 13511779 WYZXLBSKVYVLNS-WUXMJOGZSA-N 494.332 5.483 0 40 JKAB CCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1cc(C(C)=O)ccc1OCC 13522562 AHCKBKJHZONGED-RUZDIDTESA-N 469.585 5.957 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)c(Cl)c4)=NN32)c(C(=O)O)c1OC 13552685 SNIMEQHMORWIBL-NTKDMRAZSA-N 499.350 5.951 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 13871285 NWFNWZTYPWKESY-CYBMUJFWSA-N 465.406 5.555 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCc1ccc(C)cc1 13942032 WWRXCJGSDQEAAR-UHFFFAOYSA-N 466.990 6.080 0 40 JKAB CCOC(=O)CNC1(c2nnnn2[C@@H](/C=C/c2ccc(Cl)cc2Cl)C(C)(C)C)CCCCC1 13943083 YAGFUBFBLKNNDJ-XETPZZHUSA-N 494.467 5.593 0 40 JKAB CCCCCOC(c1ccc(F)cc1)(c1ccc(F)cc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 13943527 PCOBHYKLKBAJCY-QHCPKHFHSA-N 470.516 5.354 0 40 JKAB Cc1ccc2nc(-c3ccccc3)c(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)n2c1 14075446 WKXORQKKTLCEPR-UHFFFAOYSA-N 485.941 5.699 0 40 JKAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1ccc2c(c1)OCCCO2 14235090 SXYMTJYBXKHYII-UHFFFAOYSA-N 468.509 5.167 0 40 JKAB O=C(NC(=S)Nc1ccccc1OC(F)F)c1ccc(-c2ccc(Br)cc2)o1 14271091 WHSNMHIFHVMMCJ-UHFFFAOYSA-N 467.291 5.437 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cccc(C(F)(F)F)c1 14274580 FWUCJTHEFVYDGS-RMKNXTFCSA-N 485.314 6.799 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)C(=O)c1cn(Cc2ccc(Cl)cc2)c2cc(F)ccc12 15083810 KDPXRGALJDJTMP-UHFFFAOYSA-N 464.880 5.075 0 40 JKAB COc1ccc(-c2nnc(SC[C@@H](O)CO[C@H](c3ccccc3)c3ccc(C)cc3)n2C)cc1 15242730 URRNMVGERZGNCA-UKILVPOCSA-N 475.614 5.058 0 40 JKAB CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)Nc2cccc(C(=O)O)c2)cc1 15944908 VQSIUYIVEOUXIN-HAHDFKILSA-N 476.960 5.745 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1 16322396 DQEIOMCTGACAPO-INIZCTEOSA-N 478.420 5.094 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc(F)cc2)cc1 16741649 HJZYTMGQVIKBIC-SGEDCAFJSA-N 495.645 5.667 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c(-c3ccccc3)csc2c1=O 16845212 WOOKVUUNSIDOSS-UHFFFAOYSA-N 457.527 5.154 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)cc1 16954095 VFASAVGIBAFIBJ-UHFFFAOYSA-N 473.533 5.294 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 19856180 QZXAYCWVYQIKFH-FQEVSTJZSA-N 466.603 5.704 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20040042 LHYSOPSLGKTWBZ-UHFFFAOYSA-N 490.195 6.353 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 20042426 IUDFFMJKEZXPGF-DEOSSOPVSA-N 487.021 5.120 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)C1(c2ccc(Br)cc2)CCCC1 20096463 VYUXFIZPLKOZFO-UHFFFAOYSA-N 467.363 6.053 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccccc3)C2)cc1 20491288 MKUCQXDKIATBCF-RPWUZVMVSA-N 468.582 5.173 0 40 JKAB CCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)COc3ccc(C)c(C)c3)nc2s1 20583266 GBDJZCHGKXZKQM-UHFFFAOYSA-N 494.642 5.030 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 20714156 UWSRELQESLBWOM-AREMUKBSSA-N 495.957 5.632 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22430505 XMSBVQYFLXGVNJ-JOCHJYFZSA-N 480.630 5.083 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccc(C)cc1 22530654 VNZUFGZSIIAQET-QHCPKHFHSA-N 450.604 5.602 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C)c(O)c(-c2nc3ccccc3o2)c1 22740764 DWHLVFUWIOWKDB-UHFFFAOYSA-N 483.549 5.797 0 40 JKAB C[C@H](NC(=S)Nc1ccc(F)cc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182538 KRQZGHJZOROACS-SBUREZEXSA-N 472.630 5.265 0 40 JKAB Cc1ccc(NC(=O)Cc2c(Cl)cccc2Cl)cc1S(=O)(=O)Nc1ccc(Cl)cc1 24838592 LRVXCVOYTFBABD-UHFFFAOYSA-N 483.804 5.937 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1C(=O)N1CCC(C)CC1 26118633 DSZFUIJOFHCTQL-UHFFFAOYSA-N 472.554 5.100 0 40 JKAB CCCC(=O)N[C@H](n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl 27023364 CBUGNTRPPBITDZ-GOSISDBHSA-N 456.826 6.114 0 40 JKAB Cc1nc(-c2ccccc2)sc1C(=O)N(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C1CC1 29078727 QOXBOJWYJZLMBC-UHFFFAOYSA-N 473.520 5.215 0 40 JKAB O=S(=O)(c1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1)N1CCCc2ccccc21 32578450 QXSDUCAKZFVTSR-UHFFFAOYSA-N 492.453 5.944 0 40 JKAB Cc1ccc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccccc2)cc1C 33058314 KHUZBPSWYAJIRL-UHFFFAOYSA-N 480.586 5.894 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 33706910 LPHAFYICSFCHAQ-LJQANCHMSA-N 497.879 6.678 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)cc12 33786781 BVZGNQLKEJCRBU-NYSBEXSLSA-N 489.037 6.210 0 40 JKAB COc1c(Br)cc(CNc2ccc(Br)cc2C)cc1Br 35018455 FFZZPTMRXCVTCM-UHFFFAOYSA-N 463.995 5.903 0 40 JKAB C[C@H]1CCCC[C@@H]1NC[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 35075091 ABGJQFSDZULDCZ-IBFLQGPHSA-N 488.675 7.658 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2Cl)S/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 35646371 AMHDAZMNUOSVMP-NVMNQCDNSA-N 484.191 7.452 0 40 JKAB Cc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)=NC2=O)ccc1F 40484944 WJSVFIOQLBJDCI-DNQXCXABSA-N 486.572 5.312 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1 40717473 BQAWWDWKTGNWQV-UHFFFAOYSA-N 465.981 5.547 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)C(C)(c3ccccc3)c3ccccc3)cc2Cl)CC1 41091650 CTPGMFQHTKMEOC-UHFFFAOYSA-N 490.047 5.733 0 40 JKAB CN(C[C@H]1CCCN(C(=O)c2cn(Cc3ccccc3)c3ccccc23)C1)C(=O)OC(C)(C)C 48343276 TYAHOZYEJJILMK-JOCHJYFZSA-N 461.606 5.409 0 40 JKAB CC[C@@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1cc(Cl)c(OC)cc1OC 49005121 JDTKHORTHVYJRH-MRXNPFEDSA-N 468.985 5.757 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641656 GPGGOJMBPFYHDA-VWLOTQADSA-N 490.627 5.569 0 40 JKAB O=C1NC(=O)/C(=C\c2cc(Br)c(OCc3ccccc3F)c(Br)c2)S1 59418015 VIMMYZLTRFUWRX-VGOFMYFVSA-N 487.144 5.254 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)NC[C@@H]1CCCO1 59474863 RATLCXPXZPLUFF-SFHVURJKSA-N 477.611 5.089 0 40 JKAB Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(Cc3ccccc3Cl)[C@@H]2c2ccc(Cl)cc2)cc1 64558427 YCOHANKLSQUMEL-OAQYLSRUSA-N 488.392 5.629 0 40 JKAB COc1cc(-c2noc(-c3cn(-c4ccc(C)cc4)c(=O)c4ccccc34)n2)ccc1OC(C)C 67245247 GRSHFMNMLHMPFW-UHFFFAOYSA-N 467.525 5.812 0 40 JKAB CCOC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1CC 96179331 XZPGYMKNLXTCOQ-UHFFFAOYSA-N 480.486 6.776 0 40 JKAB COc1cc([C@@H]2C3=C(O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc(OC)c1OC 100641700 YDUIKULFHHFVTE-XGCWNURASA-N 488.540 5.875 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccc(F)cc2)C=C(c2ccc(Cl)cc2)N3)cc1 101016729 KOBJVIGHIKOPQD-QFIPXVFZSA-N 495.967 5.236 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)c(C)c1 101231927 PZQIEIGSQXECJF-VABKMULXSA-N 466.459 5.373 0 40 JKAB CCCCOc1ccc(C(=O)/N=c2\sc(C(=O)OCC)nn2-c2cccc(C(F)(F)F)c2)cc1 103631495 GNMWMWOSGLSANL-QYQHSDTDSA-N 493.507 5.049 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@@]3(C)CC[C@H]4[C@@H](CC=C5C[C@H](O)CC[C@@]54C)[C@@H]3C[C@@]2(C)O1 118918072 JVOPMXCHSMZBAS-AICZBXKISA-N 469.710 6.152 0 40 JKAB Cc1noc(C)c1S(=O)(=O)Nc1cccc(-c2csc(Nc3ccccc3Cl)n2)c1 206872692 VVLNOYRBQYEVBB-UHFFFAOYSA-N 460.968 5.613 0 40 JKAB O=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 222428686 HKHQXBVGOCUPMG-UCAUIBNQSA-N 490.559 5.138 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222535228 WDRLKERGEKAERV-LJAQVGFWSA-N 486.656 5.403 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)c(Br)c1 222771907 FZFBOJLARHZZMV-GOSISDBHSA-N 489.454 5.031 0 40 JKAB C[C@@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCCC2 222981872 HHSPJBBWBJXXGS-XMMPIXPASA-N 466.669 6.511 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223127228 HTTKFBDLQFQYPB-VWLOTQADSA-N 483.439 6.050 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 223377673 KIHNMMOTZGZWFB-INIZCTEOSA-N 453.435 5.419 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 223425573 BPNMQZOQWVEXLO-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223807922 RSVXUNSRCHOQSQ-IBGZPJMESA-N 459.055 5.358 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 223886423 GYSHCBGORWTUSG-QHCPKHFHSA-N 463.449 5.876 0 40 JKAB Cc1ccccc1CN(C(=O)CCCSc1ccc(Cl)cc1)[C@@H](C)C(=O)NCC(C)C 224139723 KQSAFYNGDROBGG-FQEVSTJZSA-N 461.071 5.710 0 40 JKAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1COc1cc(C)cc(C)c1 224193006 XYYGQAFSPAUURY-UHFFFAOYSA-N 487.337 5.748 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)c1 224376817 RIJKEBHAENIUAW-GOSISDBHSA-N 465.421 5.179 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224421508 UAEDEJBVKQINDM-AREMUKBSSA-N 476.592 5.068 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1Cl 224439815 FFCHWBZYTQEUDR-HXUWFJFHSA-N 487.880 5.824 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 224488209 LHUNJVXGVDPKNC-QFIPXVFZSA-N 497.850 5.892 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)n1-c1cccnc1 224490468 HZJOGECULNQYFG-XZOQPEGZSA-N 490.430 5.515 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)c1 224523606 HKWSAQYGYUNKLF-RPBOFIJWSA-N 455.587 5.070 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccccc2)o1 224579849 VOCPWJJMTSYGCG-DNQXCXABSA-N 459.596 6.012 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 224629994 JAQJWRVJQFMWTC-AREMUKBSSA-N 458.602 5.127 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 224797879 PKSCZFNTHJQOMX-HSZRJFAPSA-N 479.448 5.732 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3CN3CCCCC3)cc2C)cc1 224826551 WXGZWWRZFDKRJB-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)c1 224855619 LNSZIVUXIOFONP-LOSJGSFVSA-N 456.571 5.067 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 224981052 FSKUVOKPQZOBJH-PMERELPUSA-N 496.626 6.076 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 225127666 TXKILTLEMBLWBG-GOSISDBHSA-N 493.500 6.093 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F 225259797 MNWRQBUOAOJGEY-KRWDZBQOSA-N 495.458 5.155 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 225372950 UFTYOQXBJWYDHP-MHZLTWQESA-N 464.650 5.488 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc2O1 225375487 IHFAWBOSFVLHAH-DEOSSOPVSA-N 496.604 5.220 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225613054 YQOGTZBLGFGRQH-CYBMUJFWSA-N 476.231 5.785 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 225749338 RKJQGNJVUXEHFY-MBSDFSHPSA-N 463.449 5.875 0 40 JKAB CC[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(C)cc1 225781238 CTFSJHAELBOGPY-YVUGPFRESA-N 464.587 5.112 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3cc(Cl)ccc3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 225854146 YAFVQCSFJXBKRF-UHFFFAOYSA-N 499.057 6.639 0 40 JKAB CCOc1ccc2c(c1)O[C@@](C)(CCC=C(C)C)[C@H]1CC3(CO[C@H]21)CN(C(=O)OC(C)(C)C)C3 257232460 GKXXWYNAXYKLTA-LLGBQNBKSA-N 471.638 6.298 0 40 JKAB Cc1nc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)co1 257240069 HRXTZGKRWFUCMF-NDEPHWFRSA-N 496.051 5.655 0 40 JKAB CC1(C(=O)N2CCC[C@@H](Cc3cncc4ccccc34)CC2)CCN(C(=O)c2ccccc2)CC1 257334889 YHUKYNAPCYIZOE-HSZRJFAPSA-N 469.629 5.349 0 40 JKAB NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3csc4ccccc34)n2)CC1 299822896 PUERLUHEKCOMSQ-MXVIHJGJSA-N 471.630 5.674 0 40 JKAB C[C@H](Oc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)NC1CCCCC1 408586230 ATZUSDWMVCNHNJ-AWEZNQCLSA-N 471.406 5.010 0 40 JKAB O=C(Nc1cccc(Cl)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408589767 FLFLHBYDHFUPQL-IBGZPJMESA-N 483.804 5.175 0 40 JKAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1Cl 408645018 JBEUHQXKJKUHCC-UHFFFAOYSA-N 495.584 5.750 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)cc1Cl 408693834 FRNBVHZIMRMIRN-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 408730229 GEGVBODCDQUQNQ-AREMUKBSSA-N 472.541 5.382 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)c(C)c1 408748911 CRNYJJYDCIQAOZ-KDURUIRLSA-N 450.629 6.193 0 40 JKAB Cc1ccc(C2=N/C(=C/c3cc(Br)ccc3OC(=O)c3ccccc3)C(=O)O2)cc1 408843621 MLRYHXDHNQZERZ-XSFVSMFZSA-N 462.299 5.321 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)Cc2ccc(Cl)cc2Cl)cc1 409060523 UCYJRRNVDBKRHH-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 409066026 GRGHOQZLVRVNSO-XKZIYDEJSA-N 482.399 6.626 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CCCc4ccccc4)C3=O)cn(Cc3ccccc3)c12 409141283 JGBSQPXNWQQMDK-DIBXZPPDSA-N 480.633 6.921 0 40 JKAB O=C(OCc1ccc(Cl)cc1Cl)c1ccccc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 409175770 CODWQBJSJZAIST-UHFFFAOYSA-N 495.145 6.458 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1OCc1cccc2ccccc12 409202565 ROOKFOSSDPTWEG-LFVJCYFKSA-N 463.555 5.500 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O 409243228 QTHBTQHGRMPWNR-WOJGMQOQSA-N 450.329 5.614 0 40 JKAB O=C(O)COc1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccccc2)cc1 409328576 XWPCACQGDTYGKG-MUUNZHRXSA-N 464.521 5.516 0 40 JKAB CC(C)NC1=NCCCCCOc2ccccc2Oc2ncccc2-c2nc(cs2)CC1 643579381 VVVINMPIBFKRDX-UHFFFAOYSA-N 450.608 5.889 0 40 JKAB COc1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)cc1 1614470955 LGQYJBOHKNIAPF-VGSWGCGISA-N 478.541 5.324 0 40 JKAB biogenic COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 622060 MOYZDNRVCGABJR-UHFFFAOYSA-N 489.325 6.778 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(COc3ccccc3)n2-c2ccccc2)cc1 648751 QVKBNKYDGACOSJ-LJQANCHMSA-N 472.570 5.168 0 40 JKAB Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c12 663417 SSBUASNWQKTROU-UHFFFAOYSA-N 460.408 5.663 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)c3ccc(F)cc3)c(C(=O)OCC)c2C)cc1 831560 XPRMWWJAGUGJFI-UHFFFAOYSA-N 498.532 5.054 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C)cc3)nnc2C2CCCCC2)cc1 873251 VHNTVZSDUPYCNX-SFHVURJKSA-N 450.608 5.751 0 40 JKAB CCOc1cc(NC(=O)c2cccc(OC)c2OC)c(OCC)cc1NC(=O)c1ccc(F)cc1 928820 BDXWKLICFYNJPQ-UHFFFAOYSA-N 482.508 5.145 0 40 JKAB CC[C@](C)(C(=O)Nc1c(C)cccc1C)N(CCc1c[nH]c2ccccc12)C(=O)c1ccccn1 973892 KQXLXTDIZAXOGD-GDLZYMKVSA-N 468.601 5.672 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 1137188 PMCHHCDXVNGUTR-FOCFSEODSA-N 467.952 5.772 0 40 JKAB Cc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)cc1 1331631 KPNKDKZSZITQNC-MUUNZHRXSA-N 486.612 5.825 0 40 JKAB CCOc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@H]2c2ccc(OC)cc2)cc1 1404953 ZGUFNQXQGYFNGV-HHHXNRCGSA-N 487.987 5.182 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)n2nc(-c3ccccc3)nc2N1 1793415 WLQLSOPCPGTTIY-JOCHJYFZSA-N 476.367 6.180 0 40 JKAB O[C@H](CNCCc1ccccc1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2083345 LCZAKHYINOYIQQ-SSEXGKCCSA-N 496.654 7.322 0 40 JKAB O=C(Cc1cccc2ccccc12)N[C@@H](OC[C@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl 2090958 QEHNLADBQYXELH-LSWJPFSZSA-N 483.867 5.476 0 40 JKAB CC(C)OC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@@H](C)Oc1ccccc1 2107975 RZDRWISMSBICMA-HXUWFJFHSA-N 491.653 7.434 0 40 JKAB CCOC(=O)CCc1c(C)c2ccc(OCc3ccc(Br)cc3F)c(C)c2oc1=O 2146910 CTDHONQXQVVWRJ-UHFFFAOYSA-N 477.326 5.386 0 40 JKAB biogenic COc1cccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(C)cc3)nc3c2COC(C)(C)C3)c1 2195540 WCQNXUAWPXIZFO-QGZVFWFLSA-N 463.603 5.431 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1ccc2c(c1)OCO2 2254601 KHGAGEKWDNGXMC-UHFFFAOYSA-N 452.293 6.920 0 40 JKAB Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(Br)cc1 2296881 XLOLWIQXQWAXRR-UHFFFAOYSA-N 458.319 5.171 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc(OCC)c1OCC 2376949 DANUXWPYVYBAAF-UHFFFAOYSA-N 488.584 7.067 0 40 JKAB O=C(Cn1c(Br)nc(-c2ccccc2)c1-c1ccccc1)c1ccc(Br)cc1 2450670 DQECPHGRIBXABQ-UHFFFAOYSA-N 496.202 6.625 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1C 2634025 YGSXMGKAOQUHDA-LJQANCHMSA-N 472.614 5.806 0 40 JKAB Cc1sc2nc(CSc3nnc(Cc4cccs4)n3CCc3ccccc3)[nH]c(=O)c2c1C 2658477 CFPJPXWOQXKTND-UHFFFAOYSA-N 493.683 5.380 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cc(Cl)ccc2O3)c1 2688006 VRWXUWFHNDETLB-UHFFFAOYSA-N 473.985 6.533 0 40 JKAB COc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)(C)C)cc4)nnn3c3ccccc23)c1 2698928 KPOHYBFDVWYEIE-UHFFFAOYSA-N 487.585 5.160 0 40 JKAB COc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2F)c1 2715923 CDWTWNGYTNHROZ-UHFFFAOYSA-N 475.501 5.010 0 40 JKAB Cc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2ccc(Br)o2)cc1 2718530 MHDDSHFDQWBCRZ-UHFFFAOYSA-N 469.360 6.215 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)sc2c1CC[C@@H](C)C2 2752709 AHALJJLXCDYZQS-HIFRSBDPSA-N 450.000 5.808 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CC[C@@H](C)C2 2754348 AFEJMKGLBRNCFG-HXOBKFHXSA-N 465.640 6.522 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Br)s2)sc(C)c1-c1ccc(F)cc1 2758407 PVDOPLAQLHGKHU-UHFFFAOYSA-N 454.342 5.726 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)c(Cl)c4)cc3N2)cc1OC 3012049 ZCFAKBWQFZNPHL-JXFKEZNVSA-N 494.901 5.775 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1sc2ccccc2c1Cl 3200418 NWQMHXMPBNEWLX-UHFFFAOYSA-N 481.067 8.024 0 40 JKAB Cc1ccc(C(=O)[C@@H]2Sc3nnc(C4CCCCC4)n3N[C@H]2c2cccc(Cl)c2Cl)cc1 3245199 ICZBXBRBLFKNHE-RBBKRZOGSA-N 487.456 6.583 0 40 JKAB CCN(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)c1cccc2ccccc12 3282910 RKBKVKBXRNKCAN-UHFFFAOYSA-N 471.940 5.934 0 40 JKAB CCOc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2c[nH]c3ccccc23)cc1 3295055 AUJFZPQIEBWBDL-UHFFFAOYSA-N 460.990 6.760 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCc3ccccc3OC)c2c1C 3298646 GJPHPSNFGDIFSP-UHFFFAOYSA-N 479.627 6.089 0 40 JKAB CCN1C(=O)c2cccc3c(NC(=O)COc4ccc(C(=O)c5ccccc5)cc4)ccc1c23 3299451 QGMURMSWSFVDBP-UHFFFAOYSA-N 450.494 5.068 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1cc(Cl)c(Cl)cc1Cl 3305381 PNUBFCHPWFXXSB-UHFFFAOYSA-N 458.710 5.156 0 40 JKAB O=c1c2ccccc2n2c(SCc3cccc(Oc4ccccc4)c3)nnc2n1-c1ccccc1 3327166 BGXNCRNKZRMTSD-UHFFFAOYSA-N 476.561 6.118 0 40 JKAB Cc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)s1 3328211 VRLURRFRGCZYHE-UHFFFAOYSA-N 475.393 5.307 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)NCc1nc2ccccc2s1 3339817 MQKXOTGYLADQJJ-UHFFFAOYSA-N 487.968 5.638 0 40 JKAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)ccc1Cl 3371552 HGWLQASFENXQFT-UHFFFAOYSA-N 471.991 5.119 0 40 JKAB O=S(=O)(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(Cl)cc1C(F)(F)F 3385958 WRKQYRZONDMDKU-UHFFFAOYSA-N 470.904 5.145 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(C)o4)c(C)c3)cc2C)o1 3419405 ABFRZTUFPPPNAS-UHFFFAOYSA-N 494.521 5.377 0 40 JKAB O=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)Nc1ccc(Br)cc1 3581593 AIGURQPEHHBFIO-UHFFFAOYSA-N 469.379 6.322 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4OC)cc3N2)cc1 3584108 FUBPKJDMIFTPLM-HNAYVOBHSA-N 480.874 5.466 0 40 JKAB Cc1cc(C(F)(F)F)nc(SCCCC(=O)Nc2sc3c(c2C(N)=O)CCCCCC3)n1 3670043 RELKXWNFMPUWPI-UHFFFAOYSA-N 486.585 5.134 0 40 JKAB CN1/C(=C\C=C/C=C\C=CC2=[N+](C)c3ccc(Cl)cc3C2(C)C)C(C)(C)c2cc(Cl)ccc21 3845431 YJJZJTDLMMPIOG-UHFFFAOYSA-N 478.487 7.980 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)Cc2cn[nH]c2C(C)(C)[C@@H]1CC3 4879073 SMQCZTCQVNAEAQ-MEGWUHGSSA-N 450.755 8.635 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCC3)S(=O)(=O)c3cc(Cl)ccc3C)c(=O)[nH]c2c1 6407542 HQYUTMCMRRYKIF-UHFFFAOYSA-N 459.011 5.240 0 40 JKAB CCCCCCC1CCC(C(=O)O[C@H](C)C(=O)c2ccc(C3CCC(CCC)CC3)cc2)CC1 6471897 RIBUMDJPKGRNIT-OAUUCWLZSA-N 468.722 8.652 0 40 JKAB Cc1cccc(C)c1NC(=O)Cn1cc(S(=O)(=O)Cc2ccc(F)cc2)c2ccccc21 8590782 GLFOFKGYKSRKHF-UHFFFAOYSA-N 450.535 5.010 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)n2nc(SCc3ccccc3)nc2N1 8591570 SYFCUMLRJJIFBZ-QFIPXVFZSA-N 473.627 5.868 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3Cl)CC2=O)cc1 8752325 HBMDHUWDJNQBFT-IBGZPJMESA-N 475.976 5.688 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1c(-c2cc(=O)oc3c(C)cc(C)cc23)oc2ccccc12 8764853 KQFUFZIYRAHIJN-UHFFFAOYSA-N 469.493 6.093 0 40 JKAB biogenic C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nc(C(F)(F)F)nc2ccccc12 8771212 CODVILXTGALJBS-GFCCVEGCSA-N 462.522 5.570 0 40 JKAB Cc1cc(C)n(-c2nc(-c3ccc(Cl)cc3Cl)c(Sc3ccc(Cl)cc3)s2)n1 8782159 BBPAALUATUIGSH-UHFFFAOYSA-N 466.846 7.724 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NC(C)C)cc1 8818829 RAIAPHLCZGMPFE-BKUYFWCQSA-N 457.357 5.857 0 40 JKAB Cc1cccc(OCCn2c([C@H]3CC(=O)N(c4ccccc4Br)C3)nc3ccccc32)c1 8828292 JOEQAFTVPIOGNP-IBGZPJMESA-N 490.401 5.707 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3nc4ccc(Cl)cc4s3)o2)cc1Cl 8831073 CZZDBMKSPJYBAG-UHFFFAOYSA-N 462.383 6.298 0 40 JKAB Cc1ccc(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c1 8923664 ZAHGIVYTVGQUQY-RUZDIDTESA-N 454.353 5.618 0 40 JKAB CCOCC1=C(c2ccccc2)N(C2CCCCC2)C[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 8926047 WJXGFINEXFJDLP-SMCANUKXSA-N 479.664 7.365 0 40 JKAB c1ccc(-c2ccc(C3=NN4[C@@H](C3)c3ccccc3OC43CCC(c4ccccc4)CC3)cc2)cc1 9046535 GTGKMLYEPMLEPM-QMBKXQAOSA-N 470.616 7.951 0 40 JKAB O=C(Nc1nnc(-c2ccccc2)o1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 9062077 YMJCNDFKUIIWMI-UHFFFAOYSA-N 453.285 5.548 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1 9062199 ASECBVCWPKCYGD-UHFFFAOYSA-N 464.550 5.792 0 40 JKAB CSc1nc(N(CCO)Cc2ccccc2)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4 9166126 UOTCRDHXRAOVMB-UHFFFAOYSA-N 488.638 5.709 0 40 JKAB COc1ccccc1C(=O)Nc1c(-c2ccc(Cl)c(Cl)c2)c(=O)c2ccccc2n1C 9186955 PGVXPFNTVMNXLZ-UHFFFAOYSA-N 453.325 5.773 0 40 JKAB c1ccc(CN2CCC3(CC2)Oc2ccccc2[C@@H]2CC(c4ccc5ccccc5c4)=NN23)cc1 9330684 SZDKSEFMUCSROA-LJAQVGFWSA-N 459.593 6.376 0 40 JKAB CCOc1ccc(-c2nnc(SCC(=O)Nc3nc(-c4cc(C)ccc4C)cs3)o2)cc1 9365010 AURCBVYWKZCEHR-UHFFFAOYSA-N 466.588 5.606 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCC)cc1OCC 9409239 MIFJNCJJXYWCDY-AREMUKBSSA-N 463.578 5.705 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCCCC3)cc21 9435587 SWRJNWWHBUVUOR-UHFFFAOYSA-N 456.583 5.072 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1 9445298 OORZUURYWDMKDC-UHFFFAOYSA-N 481.643 5.114 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nncn2-c2cccc(Cl)c2)cc1 9470735 UVHGCQISUAVJHU-UHFFFAOYSA-N 471.007 5.316 0 40 JKAB COc1ccc(NC(=O)CSc2ccccc2C(=O)N[C@@H]2CCCc3ccccc32)cc1OC 9580176 UZPBRECKMDNHRI-JOCHJYFZSA-N 476.598 5.242 0 40 JKAB COc1ccc(Cc2nnc3n2N=C(c2ccc(-c4ccc(Cl)cc4Cl)o2)CS3)cc1 9594008 UHGSFCLDKYJTFW-UHFFFAOYSA-N 471.369 5.802 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3c(C)coc3C)c3cc(Br)ccc32)c1 9614492 FODVNOHMRUCAKM-VWLOTQADSA-N 482.374 5.283 0 40 JKAB CCc1nc2ccccc2c(C)c1C(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1 9632937 PNUKTAGRVJXVLJ-UHFFFAOYSA-N 459.571 5.409 0 40 JKAB O=C(CSCc1ccccc1Br)Nc1ccccc1C(=O)NCCc1ccccc1 9763099 BCLXVVVKZWCQOJ-UHFFFAOYSA-N 483.431 5.294 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)o1 9794703 SLXCNRUSQBFYNE-QGZVFWFLSA-N 466.613 5.638 0 40 JKAB CC1=C(C(=O)NCc2ccccc2)[C@@H](c2cccc(OCc3ccccc3Cl)c2)n2ncnc2N1 9892437 SDLWXQGXBRJBOK-RUZDIDTESA-N 485.975 5.116 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)n1nc(NCc2ccccc2)nc1NCc1ccccc1 9907498 PPTYNMXCZLOJJE-UHFFFAOYSA-N 452.345 5.498 0 40 JKAB COc1ccccc1N1CCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccccc23)CC1 9969523 YHHKIUZZOTXADX-UHFFFAOYSA-N 487.625 5.020 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 10039356 SFIITFSFRVXMHR-AWNIVKPZSA-N 477.369 5.455 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2c(F)cccc2F)cc1 10371499 PXBJIMGQGNVZDH-UHFFFAOYSA-N 485.339 5.490 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)c(C)c1 10371550 UTCUKQZOHISGLA-UHFFFAOYSA-N 491.440 6.137 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc3ccccc23)n1Cc1ccccc1 12494084 NLUDTXCFADRLRR-UHFFFAOYSA-N 480.593 5.886 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3ccc(C)cc3)(Oc3ccccc3)C(C)(C)C)ccc21 12524613 MGPAJELEIPQTPC-DHUJRADRSA-N 480.592 9.074 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3ccccc32)c(Br)cc1OCc1ccc(Cl)cc1 12628459 RWLVORBIWFUGDI-ZDLGFXPLSA-N 470.750 6.183 0 40 JKAB Cc1ccc([C@H](C(=O)NCc2cccs2)N(C(=O)c2cccs2)c2ccccc2C)cc1 12635431 HWEQZBFDCJLMEP-XMMPIXPASA-N 460.624 6.131 0 40 JKAB CC(=O)Nc1ccc(Oc2cc(C)cc(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCC4)c2)cc1 12844800 XUNJPAILOBIRBL-UHFFFAOYSA-N 486.494 5.479 0 40 JKAB CCCn1c(SCC(=O)N[C@H](c2ccccc2)c2ccc(OC)cc2)nnc1-c1cccc(C)c1 12873556 GJXBSJSGNSWZTO-AREMUKBSSA-N 486.641 5.670 0 40 JKAB Cc1cc(=O)oc2cc(Oc3nc(CN4CCC(C)CC4)nc4sc5c(c34)CCC5)ccc12 13031657 STOUHQYRXATXRM-UHFFFAOYSA-N 461.587 5.619 0 40 JKAB CN(Cc1ccc(Cl)c(Cl)c1)Cn1nc(-c2ccc(F)cc2)n(C[C@@H]2CCCO2)c1=S 13097944 JNZDVXURVKJPLQ-SFHVURJKSA-N 481.424 5.795 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494626 XBFCNGLUTLERGG-XMMPIXPASA-N 458.610 5.122 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cc1cccs1 13497868 YAOZOOPJJRCXTK-VWLOTQADSA-N 482.671 5.580 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O 13499235 BNYZJYFYPHBTCU-HHHXNRCGSA-N 484.648 5.736 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500970 JXSGFLUMOISTDC-HSZRJFAPSA-N 492.693 5.882 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(F)cc2)cc1 13502365 RUZBCBBUICBTAJ-SANMLTNESA-N 475.564 5.456 0 40 JKAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)c1 13513440 JEYXKUPWJKFEMB-URXFXBBRSA-N 471.663 5.225 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl 13562387 WMSOLZOEXGHKDD-NKPJCWRLSA-N 470.183 6.316 0 40 JKAB CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccc(Cl)cc1)c1ccccc1 13565047 MMVOHQNPKNBEEX-UHFFFAOYSA-N 463.965 5.432 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1OC 13581475 VEDMQZHFUBPPCH-UHFFFAOYSA-N 488.993 5.424 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 13583863 PQIAYDXCQRASIB-UHFFFAOYSA-N 470.978 5.133 0 40 JKAB C[C@@H](NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(C(C)(C)C)cc1 13675945 LTRGMHDFLYAKSD-GOSISDBHSA-N 450.604 5.304 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)Oc1ccccc1 13850067 SGWNOCVSBAPVHH-CYBMUJFWSA-N 451.379 5.476 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 13946159 AXRFLCQPLTZDNS-ZRDIBKRKSA-N 475.331 7.714 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 14154235 JLNNJUFMTFRFAW-UHFFFAOYSA-N 491.440 5.952 0 40 JKAB O=C(NC(=S)Nc1ccc(C(=O)O)c(Cl)c1)c1ccc(-c2ccc(Br)cc2)o1 14274035 JHFZZSUPNJWIPR-UHFFFAOYSA-N 479.739 5.188 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc1Br 14275453 VDMNELGJMJLGCK-UHFFFAOYSA-N 497.374 5.096 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1 14279461 TXWFIKNRJDSQGD-KPKJPENVSA-N 494.060 6.139 0 40 JKAB CCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cc(Cl)cc(Cl)c1 16043955 BXRUFDYXTIOJAF-UHFFFAOYSA-N 457.379 5.309 0 40 JKAB Cc1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)cccc1NC(=O)Nc1ccc(Cl)c(Cl)c1 16250084 MWWDMLJUQHJVIB-UHFFFAOYSA-N 498.197 7.897 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 16789252 BJBZULGOHYUZFS-UHFFFAOYSA-N 485.396 5.884 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccccn2)cc1 16789553 LQFUHRWGFITLLM-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccc(-c4nc5ccccc5s4)s3)sc2C)cc1 16991679 OMENYPDFLCREIY-UHFFFAOYSA-N 463.609 6.718 0 40 JKAB C[C@H]1CCCN(c2ccc3cccc(OCC(=O)Nc4ccc(OC(F)(F)F)cc4)c3n2)C1 17245621 HLLBAEUCDWXANR-INIZCTEOSA-N 459.468 5.387 0 40 JKAB CC(C)(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 18069119 KSVSTAIYMSQLPT-SMIHKQSGSA-N 495.406 6.342 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 19818600 HEODSCSEWYZDNS-PKTZIBPZSA-N 459.933 5.005 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1)c1ccc(C)cc1 19934451 SHUJLQFNRSZPGA-XMMPIXPASA-N 487.021 5.120 0 40 JKAB Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1nc2ccc(C(=O)OC(C)C)cc2s1 20411854 XOYQAFMVLIEDEW-UHFFFAOYSA-N 453.347 5.494 0 40 JKAB CCOC(=O)C1CCC(CNC(=O)N[C@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)CC1 20609553 KPVHVEOAOZTCLS-RKOYOZNISA-N 496.995 5.148 0 40 JKAB O=C(Nc1nccs1)c1cc2cc(Br)ccc2o/c1=N\c1cccc(C(F)(F)F)c1 20616548 PRCJARVBSAKSFC-ITYLOYPMSA-N 494.292 6.155 0 40 JKAB CCOc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 20969990 HHJGYHBUJCREBI-XMMPIXPASA-N 458.493 5.207 0 40 JKAB Cc1cccn2c(=O)cc(COc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)nc12 21099981 FVJCRHBZSWPXFV-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)ccc1OCc1nnnn1-c1ccc(C)cc1 22108168 CDMZUFSEJUHNTP-PSGCCHQVSA-N 487.648 5.397 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 22531012 QWXGDVIPMMKVIX-UHFFFAOYSA-N 450.922 5.894 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)sc2c1 22532729 HKPZUEOPCWOXJR-JXMROGBWSA-N 451.935 6.128 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1c(-c2cccc(F)c2)csc1C(=O)NCc1ccccc1 23126952 XWBHZGUHEUMUKF-UHFFFAOYSA-N 480.586 5.309 0 40 JKAB CCc1ccc(-c2nc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)cs2)cc1 23989489 XQGGBBBPTDJNGJ-UHFFFAOYSA-N 474.680 7.033 0 40 JKAB COc1ccc(N(C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 27019730 CQGNVJKQCZBZIP-UHFFFAOYSA-N 469.868 5.403 0 40 JKAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)ccc21 28206683 KDNWJLYKWNUNCF-UHFFFAOYSA-N 486.618 5.842 0 40 JKAB CCc1ccc2oc(C(=O)Nc3nc(-c4ccc(I)o4)ns3)c(C)c2c1 28405071 FBGXJDMIKVKKMF-UHFFFAOYSA-N 479.299 5.272 0 40 JKAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)c1cc(-c2ccc(Br)cc2)on1 32622667 USWJIOGXCFNOAN-HXUWFJFHSA-N 474.786 5.324 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3ccccc3n2)c(Cl)c1 33026594 ZNFFHSSGORRUTP-UHFFFAOYSA-N 450.951 5.593 0 40 JKAB CCCCOc1ccc(/C=C2/C(=O)N(c3cc(Cl)ccc3C)C(=O)N=C2O)cc1OCC 33385793 LGVAJQNQDDWMQU-LDADJPATSA-N 456.926 5.733 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 33665273 HOSPZAQWTFQBQX-YUXAGFNASA-N 450.608 5.425 0 40 JKAB O=[S@@](Cc1ccccc1)/C(=C\NC(=S)Nc1cc(Cl)ccc1Cl)c1ccccc1 33886969 WYMYBFALLYUDOE-ZHQYZMIVSA-N 461.439 6.227 0 40 JKAB CN1C(=S)S[C@H](c2ccc(Br)cc2)N(C)[C@@H]1c1ccc(Br)cc1 34152453 RYLZKTYONBXSTH-JKSUJKDBSA-N 472.271 5.804 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C)cc2)cc1C 34869035 ATBSPSBCVCOLIJ-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CC(=O)c1ccc(N2C(=O)/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)SC2=S)cc1 35039355 BBSNNWBKPLWJEM-OEAKJJBVSA-N 480.010 6.527 0 40 JKAB COc1cc(/C=C2/S/C(=N/c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 35645633 GDMUXNUKGUTDMB-LPYMAVHISA-N 485.392 6.473 0 40 JKAB CCOc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 37243581 HBFIYIAJGVUIPX-ZMQVEJGLSA-N 495.616 5.019 0 40 JKAB biogenic COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H](C(=O)c2cccs2)[C@@H](c2ccc(Cl)cc2)[C@H]2CSCN21 43730808 RGTNNAVPXXMIQX-IIOACPQZSA-N 497.041 5.229 0 40 JKAB O=C(NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1)C1c2ccccc2Oc2ccccc21 44005879 FSPGVQHHWGVDJS-UHFFFAOYSA-N 459.521 5.124 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1 57328204 SPYFCRWUOYREMI-UHFFFAOYSA-N 487.368 5.010 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3ccsc3c2=O)c1 57488283 VLMVOYXJIGCHRF-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)c1C 59176201 XLBKRNUQTSVMMH-UHFFFAOYSA-N 452.561 5.120 0 40 JKAB CC(=O)N(c1ccc(Cl)cc1)c1nc(CN2CCN(c3cc(C)nc(C(C)C)n3)CC2)cs1 62640153 CAPKMKBMEOTJBA-UHFFFAOYSA-N 485.057 5.025 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)NCc1ccccc1Cl 67207857 CDUNBYWJWVCZKQ-UHFFFAOYSA-N 489.732 5.077 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1ccc(F)cc1F 67207917 LAWYYIBUAXAKMU-UHFFFAOYSA-N 464.350 5.021 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 72229926 XWCHEOGNJQPMPW-HSZRJFAPSA-N 471.862 6.953 0 40 JKAB Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C[C@@H](C1CCCC1)C2=O 87493316 YBSRSTCXXCFUCT-SANMLTNESA-N 454.566 6.793 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(Cl)cc1Cl 100519870 WMSOLZOEXGHKDD-DWVIRFORSA-N 470.183 6.316 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4nc5ccccc5n4[C@@H](c4cccnc4)C3=C(O)C2)cc1OC 102661075 AGAQDRPFHRZRMY-DWXRJYCRSA-N 452.514 5.514 0 40 JKAB c1ccc(C2(c3ccccc3)N=N[C@@H]3[C@@H]2[C@@H]2C[C@@H]3[C@@H]3[C@@H]2N=NC3(c2ccccc2)c2ccccc2)cc1 103110741 PNBPQOGGSJZGIZ-YBPRYPIMSA-N 480.615 7.425 0 40 JKAB COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc2c1OCO2 118913506 OENMPHULXSOBTB-FTNMVHQPSA-N 454.607 5.182 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C 118914771 DESKMGPXRKEZPC-SDYRWEBPSA-N 490.681 5.708 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](c5ccnn5-c5ccccc5)[C@@]4(C)CC[C@@H]32)C1 118925825 JDTBPYJXTXCPSS-YMQOCKCYSA-N 458.646 6.850 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222548537 PQYCWYXEOUIXID-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 222749784 JQMHYIGBXXLZOW-SANMLTNESA-N 497.010 5.270 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC)cc1 222781259 PIWVYHOQKLTQBZ-AREMUKBSSA-N 497.466 5.875 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)N[C@@H](C)CC)cc1OCC 223071381 GRCWBLKHKCPEBR-VQTJNVASSA-N 489.056 5.402 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 223079012 ZUDNTYGTWQXFGK-SFHVURJKSA-N 467.407 5.088 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 223089510 QOZKYTJMHKJSFK-HXUWFJFHSA-N 461.071 5.854 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 223312559 QZFSEXTXZDDCRW-RLWLMLJZSA-N 463.021 5.437 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 223447480 WSVZWLOJRJWAHW-RUZDIDTESA-N 466.984 5.188 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccccc2)c(C)c1 223466666 UEDNGQCAEYRICQ-UHFFFAOYSA-N 470.594 5.389 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223707256 RLEZEFNWPQVQGV-JOCHJYFZSA-N 459.030 5.100 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 223806541 JSQKTSKJRIBYRJ-DEOSSOPVSA-N 459.030 5.531 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 223941334 GHAQDGWKPGRSOV-OAHLLOKOSA-N 499.891 6.215 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 223977389 XCWUAOBRHPIWEI-HNNXBMFYSA-N 483.823 5.502 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccc(C)cc1 224127423 ACVZMGMXWYAYBD-UHFFFAOYSA-N 450.966 5.198 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c1 224189757 RXASTPWYABHMGY-BJKOFHAPSA-N 455.539 5.305 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)c1 224221511 XRPOWGNGYJWHIF-LOSJGSFVSA-N 468.582 5.144 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 224276265 HEJNNUYPBGEWPL-AREMUKBSSA-N 493.047 5.502 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224282575 YOTFZLASQSILIB-MUUNZHRXSA-N 470.657 5.709 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224478266 WZAXIWGRKNCUMA-ZEQRLZLVSA-N 480.420 7.134 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1COc1ccccc1Cl 224484496 QSLOZOKYRDDYPJ-UHFFFAOYSA-N 495.984 6.571 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 224557008 QILUJDWWFIMLHX-HSZRJFAPSA-N 461.071 5.710 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3ccc(C(C)C)cc3)S(C)(=O)=O)cc2)c1 224667752 XJKFTXNJMQOXFZ-UHFFFAOYSA-N 466.603 5.175 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3C(C)C)cc2)cc1 224746628 YQSSUSIYDBYYGS-RRPNLBNLSA-N 484.625 6.442 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224778419 NTTNZTNZXAUBMW-LJQANCHMSA-N 491.459 6.019 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 224787934 NTDQTAQBUYOELI-MHZLTWQESA-N 491.031 5.418 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224801731 WVRLLUWUJJVUTJ-UHFFFAOYSA-N 490.984 5.405 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)c1 224846647 NSGNEJJQDADJEC-FTJBHMTQSA-N 470.598 5.375 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cn1 224879797 PMBZMJLVECMUMJ-FCHUYYIVSA-N 482.396 5.457 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1 224963368 YRDALVHWPIJOSO-MHZLTWQESA-N 476.567 5.206 0 40 JKAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225041701 INDXESDJQIPMCT-KRWDZBQOSA-N 467.462 5.213 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 225104637 CKSLDCITFOHHEF-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1C 225173026 ZUNQHJQOTUMZMT-SXOMAYOGSA-N 487.673 6.222 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1C 225247488 NNVPTXQTRAAJNJ-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 225301007 JNPKSOADRJYLAO-NRFANRHFSA-N 465.421 5.323 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=S)NCCSCc2ccc(Cl)cc2Cl)c1 225342248 JDAXRVDJAXNXPX-UHFFFAOYSA-N 457.448 5.698 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccccc2)N1c1ccc(OC2CCCC2)cc1 225375514 VEYSKAXKNGVUOU-NSOVKSMOSA-N 480.637 6.371 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 225528876 LFNUQMCWVRDERR-WMZHIEFXSA-N 461.071 5.604 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1 225923324 YMDPMBUKFFNACE-UHFFFAOYSA-N 496.423 6.050 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(Sc4ncccn4)n3)CCCC2)cc1 225979160 AJASOUJPHKAKAJ-UHFFFAOYSA-N 475.018 5.009 0 40 JKAB C/C(=C\CC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(=O)O 253623390 JHTCFCGNHFWDBQ-UXJHVBPTSA-N 484.677 6.817 0 40 JKAB biogenic,in-vitro Cc1cc(C)nc(NCCC(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)n1 257209309 BPWDBAUZIDPVHV-HXUWFJFHSA-N 472.515 5.058 0 40 JKAB COCCOc1ccc(C(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)cc1 257272391 NCFPHEJACHYMSF-JOCHJYFZSA-N 473.495 5.488 0 40 JKAB CCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(CCc2ccccc2)n1 257279705 OHULHJONXWICDC-UHFFFAOYSA-N 460.961 6.139 0 40 JKAB COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(Cc4ccc(OCC(=O)O)cc4)CC3)[C@H](C)O[C@H]21 257281633 OQEUUZHDFFMKKA-FPDDQMOCSA-N 495.616 5.078 0 40 JKAB Cc1ccc(C(C)C)cc1OCCNc1ncc(C(=O)O)c(COc2cc(C(C)C)ccc2C)n1 257340830 ZHQYSUZCAANBNG-UHFFFAOYSA-N 477.605 6.108 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccccc1 260828946 GFPRJTWGTNABMO-HXUWFJFHSA-N 497.060 5.600 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cc(C)ccc1C)S(C)(=O)=O 260930941 LIUANWQUPNVBQG-OFNKIYASSA-N 474.667 5.166 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c1 408528013 QHWJBBDVJOKSRM-UHFFFAOYSA-N 451.901 6.163 0 40 JKAB Cc1ccc(COc2c(Cl)cc(CNc3ccc(Br)c(Cl)c3)cc2Cl)cc1 408554317 DDIHEBZQJGHUTA-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB CC(=O)N(Cc1cc(Cl)ccc1OCc1ccccc1)c1ccc(N2CCOCC2)c(C(=O)O)c1 408567850 SAAJACNWZMGLIS-UHFFFAOYSA-N 494.975 5.007 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1NC(=O)c1ccc(Cl)cc1 408585593 GUCUUNHEXVLPQL-UHFFFAOYSA-N 470.978 5.133 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)cc1 408637878 NRPUAJIPPQHNRF-GGAORHGYSA-N 471.553 5.572 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408643315 RFXPBXKLWMWBAA-OAHLLOKOSA-N 457.755 5.556 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 408661753 CHTQYSDPFCXIGS-RZTXVSJASA-N 481.589 5.498 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)c1C 408664708 DFTWNCXKVZEASA-UHFFFAOYSA-N 454.320 5.654 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 408666682 OPDWVDHCQDPHBR-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2cccc(Cl)c2)nc1-c1cccc(Cl)c1 408698945 QEXJCEDHVJWJIU-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccccc3C)n2)c1 408699992 YCJBWSQAAHKRLP-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB O=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)Nc1ccccc1Cl 408735672 UYPDUOLFBACLQQ-UHFFFAOYSA-N 450.929 7.261 0 40 JKAB CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 408738618 SQKWMBZRAWNDGN-VWLOTQADSA-N 469.610 5.722 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cn(Cc4cccc(C)c4)c4ccccc34)S2)cc1 408787177 TVRXWVYJHMQQJN-PRLWALMFSA-N 453.611 6.160 0 40 JKAB COc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1ccc(F)cc1 408811836 RVGMPKMDNABCOX-UHFFFAOYSA-N 483.972 6.138 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)SCc2ccccc2)cc1 408924355 HGPJDLXGKMTXIA-IBGZPJMESA-N 454.617 5.365 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@H](c1ccc(OCc3ccccc3Cl)cc1)N2 409002154 YIYTWJGHSPVQCP-FMYROPPKSA-N 481.979 7.088 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)cc1Cl 409084457 BQVPOEIEJFQVFP-UHFFFAOYSA-N 466.969 5.690 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1ccccc1 409102092 UUPOFMLICSGJPV-CIAFOILYSA-N 483.351 6.068 0 40 JKAB CCN1C(=O)/C(=C\c2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)c2ccccc21 409111451 IUOCOIARVXJJLQ-NDENLUEZSA-N 498.804 6.597 0 40 JKAB CCOc1c(I)cc(CNc2ccc(Oc3ccccc3)cc2)cc1OC 409111590 BBFQMKVPQVUPGL-UHFFFAOYSA-N 475.326 6.103 0 40 JKAB Clc1ccc(COc2ccc(Cl)cc2CNc2ccc(Oc3ccccc3)cc2)c(Cl)c1 409118973 QVHVFVMBBIOBII-UHFFFAOYSA-N 484.810 8.630 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1Cc1cccc(Br)c1 409163995 BAFMDKKIOUBXEK-LPYMAVHISA-N 498.373 6.404 0 40 JKAB COc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)cc1 409197730 NKHPLOUNWOTGBB-UHFFFAOYSA-N 476.985 6.741 0 40 JKAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409255978 MXKMDJCONSTFPR-YBYSYWPNSA-N 493.651 6.765 0 40 JKAB O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCN(c2ccccc2)CC1 409333540 HUMJFFOVSOSVMK-UHFFFAOYSA-N 497.649 6.441 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OC)c1OCc1ccc(F)cc1 409377427 HKLAXNWRKTVQCQ-OAQYLSRUSA-N 454.523 5.181 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3C[C@H](O)[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@H]12 521205739 FPALOOPZBKHSKG-NUPKRZQWSA-N 462.715 5.081 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCC3)N=C2c2ccc(Cl)cc2)cc1OC 575607608 MZGFYNQCQCHTEA-UHFFFAOYSA-N 457.983 5.201 0 40 JKAB CCN1CCCCCN(C(=O)CCC2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582921 QOCMQXMQVFIWEM-RSXGOPAZSA-N 454.655 5.822 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)Cc1ccccc1Cl 643584408 PXCUUNQHNHYIGK-QHCPKHFHSA-N 485.068 5.851 0 40 JKAB C[C@@H]1COC(C(Cc2ccc(C(C)(C)C)cc2)(Cc2ccc(C(C)(C)C)cc2)C2=N[C@H](C)CO2)=N1 1988181059 GACZHSJWUGWHBO-FGZHOGPDSA-N 474.689 6.688 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 648680 OQSGVMQXSBNKDS-UHFFFAOYSA-N 492.988 5.495 0 40 JKAB Nc1c(C(=O)Nc2ccc(Br)cc2F)sc2nc(-c3ccc(F)cc3)ccc12 661650 RYSCNFYWLAXSSG-UHFFFAOYSA-N 460.303 5.839 0 40 JKAB CCC(=O)Oc1ccc(Cl)cc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC 684322 AGUDNUFHSNLDRP-JOCHJYFZSA-N 484.965 5.064 0 40 JKAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)cc2)c1C 938869 DIISQSNIJVOMEL-IBGZPJMESA-N 491.569 5.165 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)Nc2ccccc2OC)cc1 1353229 NOFPPSBYCSALIV-UHFFFAOYSA-N 457.530 5.088 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1C 1371079 DFCNCKCUJUROAY-UHFFFAOYSA-N 489.959 5.761 0 40 JKAB Nc1c(C(=O)NC2CCCCC2)sc2nc(-c3ccccc3)cc(-c3ccccc3Cl)c12 1789169 FECXDNJJVCFQKD-UHFFFAOYSA-N 462.018 6.928 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1OC)CC(C)(C)OC3 1827454 RFCLZRDGDMXHQE-UHFFFAOYSA-N 458.649 5.980 0 40 JKAB COc1cccc(-n2c(SCCC(C)C)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1 1828055 XXYALMKGAAXVAX-UHFFFAOYSA-N 474.670 6.804 0 40 JKAB biogenic CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccccc1F 2251337 PFVGISYNPHVAKZ-ZEQRLZLVSA-N 490.991 6.661 0 40 JKAB CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3c(C)c(C)c(C)c(C)c3C)cc2oc1=O 2263901 YVINOANYVAHTKL-UHFFFAOYSA-N 470.993 6.372 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)nc2-c2ccc(OC)cc2)cc1 2335495 PXXXQDFOTFFKLD-UHFFFAOYSA-N 476.533 5.093 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)cc1 2431018 QBNFECAKAJGJAJ-XMMPIXPASA-N 459.929 5.551 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)N(C)c4ccccc4)n2)Cc2cc(C)ccc2O3)cc1 2716018 OWFGPMPJVAMJEV-UHFFFAOYSA-N 497.620 6.302 0 40 JKAB COc1ccc(N2C(=O)c3cc(I)ccc3N[C@H]2c2ccc(C)cc2C)cc1 2746663 LYDIFZLXJKBHIU-JOCHJYFZSA-N 484.337 5.688 0 40 JKAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)CCSCCC(=O)N1c2ccc(F)cc2CC[C@H]1C 2750964 VSBLUCPOBRDLOJ-QZTJIDSGSA-N 472.601 5.514 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(F)c(Cl)c1 2798807 UFSFRGBRHCDNAF-LLVKDONJSA-N 455.864 6.074 0 40 JKAB Cc1sc2ncnc(Oc3ccc4ccc(Oc5ncnc6sc(C)c(C)c56)cc4c3)c2c1C 2886663 DCKRRFLFUPGJMK-UHFFFAOYSA-N 484.606 7.667 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4C)cc3N2)cc1 3011634 GAMCMLDLJCCZSP-IEBWSBKVSA-N 464.875 5.766 0 40 JKAB Cc1ccc(N[P@@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3)N2C)cc1C 3197749 GEAOBCXUYSXRFS-XIFFEERXSA-N 455.502 5.752 0 40 JKAB O=S(=O)(Oc1ccc2oc3ccccc3c2c1)c1cc(Br)ccc1Br 3250715 ZNHDKBDTJAEDOM-UHFFFAOYSA-N 482.149 5.879 0 40 JKAB CC(C)c1ccccc1-n1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1 3262570 SAGSFAMOMGEAEV-UHFFFAOYSA-N 454.426 7.657 0 40 JKAB S=C(Nc1ccccc1)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cccnc1 3290121 JRBAVGBCPYUHPL-UHFFFAOYSA-N 475.621 6.334 0 40 JKAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@@H](c3ccc(C(C)(C)C)cc3)N2C1=O 3636805 UNPAANWLFZRRLG-JTHBVZDNSA-N 462.615 5.766 0 40 JKAB CC[C@](C)(NC(=O)c1ccccn1)C(=O)N[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C 3771049 YQCVBBBVRGSOFD-APWJOEFKSA-N 462.421 5.531 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 6297345 ATJPEUXZJWZJPT-UHFFFAOYSA-N 468.003 5.681 0 40 JKAB COc1ccc(/C=C/C2=NN(c3ccc(Cl)cc3Cl)[C@H](c3ccccc3OC)C2)cc1 8397281 YAZKNVSOJJSCQP-IWXKUNQBSA-N 453.369 7.031 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc(C)c(Cc2ccc(OCC(C)C)cc2)c(O)n1 8441861 AHXGOQSJAJFTGW-UHFFFAOYSA-N 466.603 5.620 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nnc(CN3CCCC3)n2-c2ccccc2)c2ccccc2)c1 8725930 DYAJJKNDMBKHIG-SANMLTNESA-N 499.640 5.344 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc(Cl)cc1 8783299 RICAGFIIMRAZCS-HSZRJFAPSA-N 459.851 5.366 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1F)c1cccc(Cl)c1 8810237 DXRYYDQYAIIGLR-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB Cc1nc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1Br 8835385 HVDFPAKCESFSOW-UHFFFAOYSA-N 475.220 5.801 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)ccc3o2)c(C)c1 8835442 QHXVDBAUDCZCOB-UHFFFAOYSA-N 485.996 7.045 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 8898515 BQTWGAQPPGJAOR-CYBMUJFWSA-N 478.470 6.714 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 8901008 FGYXFMKPRIOXQO-YRNVUSSQSA-N 497.334 6.759 0 40 JKAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nncn1-c1ccc(C)c(C)c1 9118739 OBJMBXFGFCQJHH-UHFFFAOYSA-N 464.513 5.423 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 9237033 GLPMKCUBIBWPCU-HSZRJFAPSA-N 460.917 5.294 0 40 JKAB Cc1cc(C)c(O)c(-c2n[nH]c3c2[C@@H](c2cccc(OCCC(C)C)c2)N(Cc2cccnc2)C3=O)c1 9243454 MYKLZVYOQKQNRO-MUUNZHRXSA-N 496.611 5.964 0 40 JKAB O=C(COc1ccc2ccccc2c1)n1nc(-c2cccnc2)nc1NCc1cccc(Cl)c1 9288838 FJUFGIYLQVTWMT-UHFFFAOYSA-N 469.932 5.478 0 40 JKAB Clc1ccc(-c2nnc(SCc3cccc4ccccc34)n2-c2ccc(Cl)cc2)cc1 9309441 RSZCJHLUBNYUSW-UHFFFAOYSA-N 462.405 7.687 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 9354784 TVVIHTZZZUMACI-UHFFFAOYSA-N 484.002 5.825 0 40 JKAB O=C(CSc1cn(Cc2ccccc2Cl)c2ccccc12)Nc1ccccc1C(F)(F)F 9391795 PBMOHOADJROZFA-UHFFFAOYSA-N 474.935 7.093 0 40 JKAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4ccc(OC)cc4)=NN3C(=O)CCCC(=O)O)cc2c1 9427712 CVLKRGORSAPVMY-HSZRJFAPSA-N 495.963 5.228 0 40 JKAB Cc1cc(C)c(NC(=O)CNC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c(C)c1 9593237 CPRCGIUWLICGQM-UHFFFAOYSA-N 476.627 5.131 0 40 JKAB COc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)=O)C3)c(OC)c1 9639576 ZUBAXRHKRJVQHM-UHFFFAOYSA-N 493.610 5.199 0 40 JKAB O=C(COCC(=O)N(c1ccccc1)c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 9948883 DVTNNUKHWUDUJZ-UHFFFAOYSA-N 466.537 5.586 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)COc4cc(C)cc(C)c4)ccc3o2)cc(OC)c1OC 10120275 AQNFCOCWUOFAGR-UHFFFAOYSA-N 462.502 5.155 0 40 JKAB CCOc1cccc2sc(N(Cc3cccnc3)C(=O)CSc3ccc(F)cc3)nc12 10187739 GSYRFWJCZDAUKW-UHFFFAOYSA-N 453.564 5.555 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(CSc4ccccc4)cc3)c2)cc1 10314933 AHVWDYPCTFGZOX-UHFFFAOYSA-N 488.634 6.340 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1)c1cccc(Cl)c1 10335038 VQJZASARXSPJDJ-UHFFFAOYSA-N 493.810 5.321 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 10367916 LTETXHBMDHJJMX-UHFFFAOYSA-N 483.339 5.506 0 40 JKAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(Br)cc2F)cc1 11115898 ZCJIEJAABVXEPG-PMACEKPBSA-N 476.371 5.105 0 40 JKAB O=C(c1ccccc1)[C@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1ccccc1 11363407 XDJVSQFWIVCEMI-PXDATVDWSA-N 456.567 5.292 0 40 JKAB O=C(Cc1csc(-c2ccsc2)n1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 11767050 MMJKRHWFCVURDJ-UHFFFAOYSA-N 452.630 5.068 0 40 JKAB C[C@@H](NC(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1nc2ccccc2[nH]1 11911185 LJAZAOOBMCVKCX-OLILMLBXSA-N 466.585 5.079 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 12033734 NJZNDDAIUWOUPH-UHFFFAOYSA-N 482.605 5.676 0 40 JKAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3c(C)cccc3C)[nH]2)cc1 12112527 RGRCDIFHMHTHMI-UHFFFAOYSA-N 491.638 5.566 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccco3)c2-c2nc3ccccc3s2)C1 12378136 WPIRDYHURJIDIH-UHFFFAOYSA-N 453.545 5.385 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1cccnc1)C(=O)Cc1c[nH]c2ccccc12 12474847 AOAXWYHDVNJVJL-LJAQVGFWSA-N 480.612 5.324 0 40 JKAB O=C(COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)NCCc1ccccc1 12568345 QAYUWEBFKAURGD-UHFFFAOYSA-N 489.369 5.180 0 40 JKAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1cccc(Br)c1 12601100 BYFJTSFNICTVAB-LJQANCHMSA-N 487.737 5.230 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(CN(C)C(C)=O)cc4)cs3)[C@H](c3ccco3)C2)cc1 12693123 OBRKBAQWILPEMX-VWLOTQADSA-N 486.597 5.746 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccccc1Br)CC2 12978575 CCTPJXQDMHOGPJ-VWLOTQADSA-N 481.390 5.053 0 40 JKAB O=C(COc1ccccc1C(=O)N[C@@H]1CCSc2ccccc21)Nc1cccc(C(F)(F)F)c1 13095591 JKANWCUONAGBSW-HXUWFJFHSA-N 486.515 5.690 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccccc2OCc2ccc(F)cc2)cs1 13102716 IWBQDPKNPXOGQJ-UHFFFAOYSA-N 490.556 5.708 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCc3nnc(-c4ccccc4)o3)[C@H]2c2cccs2)cc1 13108951 WQMSVEVLTHQBGU-YKSBVNFPSA-N 473.554 5.334 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500228 FKAOUJCHCNUKTL-DEOSSOPVSA-N 476.600 5.117 0 40 JKAB Cc1sc(NC(=O)CN2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1 13565799 NQJVQJLEGGNHCQ-UHFFFAOYSA-N 466.651 5.012 0 40 JKAB COc1ccc(OC)c([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)c1 13811184 VEXVRBYXMBSEMZ-RPBOFIJWSA-N 490.922 5.301 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Br)cc4)cc3n2)cc1 14272706 UGYMYHXQEGXWHF-UHFFFAOYSA-N 465.351 5.071 0 40 JKAB COc1ccc(CC(=O)N(c2ccc(SC(F)F)cc2)c2nc3ccccc3s2)cc1OC 14375220 LKQUUWSALIBZJF-UHFFFAOYSA-N 486.565 6.536 0 40 JKAB COc1ccc(/C=C\c2nc3ccccc3nc2OCC(=O)c2ccc3c(c2)CCCC3)cc1 15321285 BATDESGGSQUOGX-ATVHPVEESA-N 450.538 5.949 0 40 JKAB O[C@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCC(c2nc3ccccc3s2)CC1 15346613 OJGYIUXGMDNGIG-DEOSSOPVSA-N 494.607 5.921 0 40 JKAB O=C(c1ccco1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 15906229 CEPFZRWJILDVEY-XDOMSBSOSA-N 451.353 7.023 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(C)cn2)c1 16741446 QAMARCPTCJGWJF-VWLOTQADSA-N 454.526 5.652 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccc(Cl)cc1 16890340 AZSNTCULVFHSIG-HSZRJFAPSA-N 476.363 6.200 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Br)cc1F)c1ccccc1 17206049 FLCBFSCASPXXHO-UHFFFAOYSA-N 473.327 5.076 0 40 JKAB CSc1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 19856663 FYSDEXSTYPMYIR-UHFFFAOYSA-N 461.008 5.204 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)Cc2ccc(Cl)cc2)cc1 20010594 PSFSNFURCUGETI-RUZDIDTESA-N 483.033 5.033 0 40 JKAB CCOc1ccc(-c2cc(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c3ccccc3n2)cc1 20177004 NJPVMUKACSALPF-BLNXRSMSSA-N 454.614 6.635 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4cccc(OCC(C)C)c4)cc3n2)cc1Cl 20610850 FJFYVGJATHZJPU-UHFFFAOYSA-N 450.926 5.370 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cncc(Br)c4)cc3n2)c(C)c1 20611077 CNBJCDRNKNPTLD-UHFFFAOYSA-N 493.409 5.293 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(Cl)cc2Cl)cc1 20970168 ABBIMNHIOFQIGZ-DEOSSOPVSA-N 477.395 6.833 0 40 JKAB Cc1cccn2c(=O)cc(COc3ccccc3NC(=O)Nc3cccc(C(F)(F)F)c3)nc12 21156865 ZEMLXIAJFIVTIG-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)c1 21768468 XJJXTQAHNSATMR-UHFFFAOYSA-N 496.938 5.456 0 40 JKAB Clc1ccc(COc2ccc3ccccc3c2CNC23CC4CC(CC(C4)C2)C3)c(Cl)c1 22073722 PZWJDHUOTSECTO-UHFFFAOYSA-N 466.452 7.784 0 40 JKAB Cc1ccc(-n2c(COc3ccc(C(C)(C)C)cc3)nn(CN3CCCCC3)c2=S)cc1 22078812 HJUCTSLLAFHZAU-UHFFFAOYSA-N 450.652 6.032 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2cc(Cl)cc(Cl)c2)cc1 22277030 WOEYTPGAYNUJPH-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c(C)c1 22307568 FUQQFRPMYRFQAN-LJQANCHMSA-N 490.547 5.395 0 40 JKAB CN(Cc1ccc(C(N)=O)cc1)c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12 23057448 ISZUHQAGXVIZKH-UHFFFAOYSA-N 451.555 5.156 0 40 JKAB CCn1c(CN[C@@H](c2ccccc2)c2cccs2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 23989412 SNCVPDBFRAGLJO-SANMLTNESA-N 494.686 5.172 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CNc2ccccc2N2CCCCCC2)cc1 25043139 OXLMXGFRYDIWJU-UHFFFAOYSA-N 472.589 5.379 0 40 JKAB CC(C)(C)n1nnnc1[C@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccco1 26439071 GJCKFQOJOGUGHY-QFIPXVFZSA-N 469.511 5.832 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)N2C(=N1)SC[C@@]2(O)N(c1ccccc1)C(C)C 26570642 AECAFTBYXLTOEZ-GGXMVOPNSA-N 498.652 5.620 0 40 JKAB CCN(C(=O)COc1ccc(C(C)C)cc1)[C@H](c1ccc(OC)cc1)c1c[nH]c2ccccc12 27993100 ZLKWVMPBDAFYJB-GDLZYMKVSA-N 456.586 6.317 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 32050928 PPMUFCXCVKVCSV-LZGWYTSBSA-N 468.722 7.530 0 40 JKAB COc1ccc2[nH]cc([C@H](C(=O)O)N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c2c1 32071069 LTLIQOYEINBNDP-RRPNLBNLSA-N 490.003 5.363 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC 32622851 MPZIRYQCEPSEAC-XMMPIXPASA-N 499.007 5.131 0 40 JKAB COc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCN(C(=O)C(C)(C)C)CC3)sc2c1 32902382 IHQXOGJDSBINRH-UHFFFAOYSA-N 465.619 5.123 0 40 JKAB O=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3ccccc3Cl)nc2c1)N1CCCC1 33077861 AXDKFFXAAMUHCK-UHFFFAOYSA-N 493.991 5.707 0 40 JKAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1cccc(NC(=O)c2ccco2)c1 33102870 PDEWVBCWCFZVBM-UHFFFAOYSA-N 485.487 5.913 0 40 JKAB CCOC(=O)/C(=C/c1ccc(OC(F)F)cc1)C1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1 33497130 IHJCKBWPCNFLBM-GZTJUZNOSA-N 490.919 5.156 0 40 JKAB CCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OCc1cccc(Cl)c1 33738190 SCUCLPXWQIBZRB-UHFFFAOYSA-N 470.816 5.088 0 40 JKAB Cc1ccc(Cl)cc1NCc1ccc(OCC(=O)Nc2ccc(F)cc2)c(Br)c1 33738598 WDQVBPIRQRGUCQ-UHFFFAOYSA-N 477.761 6.180 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 33784811 RCKVPQHFHSJNPU-LQBOVUBWSA-N 468.066 6.534 0 40 JKAB COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2ccccc2Cl)[C@@H]3c2ccc(OC)cc2)cc1 33803974 QEARSRXYQSDBRK-UYNJKEJVSA-N 486.999 6.794 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccccc2Cl)cc1OCc1ccccc1 34794282 TWPMLRUUYJQMTK-UHFFFAOYSA-N 460.755 6.333 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)c2ccccc21 34860657 KSFZUXJUZGEXOY-JMIUGGIZSA-N 455.486 5.005 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)c(C)c1 34864049 PZFICYJDPAJKGY-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB CCc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S 35039756 XAAWZMXAOFDZKL-NDENLUEZSA-N 460.407 7.222 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)cc1 35671742 NOXUYVYDAMWYDL-UHFFFAOYSA-N 471.582 6.203 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC 38752375 YBAQURCLEZQDLY-UHFFFAOYSA-N 453.560 5.033 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3o2)cc1OC 39767691 QBASOYVTNREVQQ-RVDMUPIBSA-N 466.493 6.424 0 40 JKAB Cc1noc(-c2ccc(Cl)cc2)c1C(=O)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12 41097621 QJRLJROHJGTVMG-UHFFFAOYSA-N 474.875 6.672 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 44087529 VNSDMDZSCARHJO-UHFFFAOYSA-N 484.408 6.586 0 40 JKAB CC1CCN(Cc2ccc(C(=O)NCCSCc3ccc(Cl)cc3Cl)cc2)CC1 44786521 KAXDSVVDDDQWSN-UHFFFAOYSA-N 451.463 5.889 0 40 JKAB O=C(N1CC=C(c2c[nH]c3cc(F)ccc23)CC1)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1 48272370 GXPWQSMJGBHQTA-UHFFFAOYSA-N 458.512 5.926 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCc1cccs1 57473476 AXIZALMHNCEMKM-UHFFFAOYSA-N 470.019 5.393 0 40 JKAB Cc1ccc(F)cc1NC(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 57486973 VYTCBVPPWWEWMO-UHFFFAOYSA-N 460.387 5.190 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641555 GHBALCAXRFTHTP-NDEPHWFRSA-N 498.675 6.099 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(-c2ccccc2)cc1 59489086 WUZLXEFTZORNDN-NDEPHWFRSA-N 486.493 6.630 0 40 JKAB C[C@@H](Sc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)C(=O)Nc1nccs1 59489641 JWCFNCHTPVSZEJ-LLVKDONJSA-N 458.565 5.264 0 40 JKAB CSc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@H](c3ccc4nccnc4c3)C2)cc1 62620604 PYYIAECVSSNPTL-SANMLTNESA-N 483.666 5.620 0 40 JKAB Oc1cc(-c2ccccc2)nc(SCc2nc(-c3ccccc3OCc3ccccc3)no2)n1 65330974 GNPFVJHMFQKWSJ-UHFFFAOYSA-N 468.538 5.771 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)NCc1ccccc1Cl 67216423 MZQSEFVGIWIVKB-UHFFFAOYSA-N 476.410 5.163 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccsc3c2=O)c(C)c1 67217379 GDTVTLGQIBVQKN-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB COc1ccc([C@@H](C)Nc2nc3c(-c4cccc(Cl)c4)nnn3c3ccccc23)cc1OC 67261506 YINUSICGCBFONW-OAHLLOKOSA-N 459.937 5.788 0 40 JKAB CC(C)n1ncc2c(C(=O)NCCCCc3nc(-c4cccnc4)cs3)cc(-c3ccco3)nc21 72272003 FWBGDHPFHZAGFB-UHFFFAOYSA-N 486.601 5.543 0 40 JKAB CCC(=O)N1N=C(c2ccccc2OC)C[C@@H]1c1cn(-c2ccccc2)nc1-c1cccs1 89941558 PPILAGWLVRIRIK-JOCHJYFZSA-N 456.571 5.697 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)N=C1c1ccc(C)c(C)c1 96399254 MXBCIWRDTWOYOI-UHFFFAOYSA-N 488.579 6.301 0 40 JKAB CCn1cc(Cl)c(C(=O)N2N=C3/C(=C\c4ccc(C)cc4)CCC[C@H]3[C@@H]2c2ccc(C)cc2)n1 96594380 FWGMVVWNDFIOIP-YWQAOIHBSA-N 473.020 6.610 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccc(C)cc4N(C(C)=O)[C@@H](c4ccc(F)cc4)C3=C(O)C2)cc1 100427158 DIXLXEQBUVYAEO-LGGPFLRQSA-N 470.544 6.713 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](Cc4ccccc4)[C@@H]3C2=O)cc1 101030382 IPFLJDRUQGGQBC-PVHODMMVSA-N 470.569 5.177 0 40 JKAB CC(C)C(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(C(F)(F)F)cc1 101639456 SQJQGZQKRZZLLJ-HSZRJFAPSA-N 456.508 7.154 0 40 JKAB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102742133 MMWXNOTWBPHFDY-ZONZVBGPSA-N 486.568 5.234 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccc(Cl)cc2C)cc1 213714864 MHBNONSNSPCWHT-IBGZPJMESA-N 456.995 5.030 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1Cl 222539849 VMXACIIASKXPSA-QHCPKHFHSA-N 473.375 5.061 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)CC(C)(C)c3ccccc3)cc2)S(C)(=O)=O)c1 222585459 HIKMDJAFGWPJCE-QHCPKHFHSA-N 492.685 5.756 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1 222679126 KSUWQFTZVOLZHD-CQSZACIVSA-N 473.853 5.682 0 40 JKAB CC[C@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223047633 FGUUZZAENRWZQA-SANMLTNESA-N 476.642 5.413 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 223165608 MMMOEBDRVNCDBJ-OAQYLSRUSA-N 489.454 5.167 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 223226210 LUFWXWSXZZEXCX-AREMUKBSSA-N 460.643 5.172 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SCC(C)C)s3)ccc2Cl)c1 223324428 LXHKFUMPDUFLGS-UHFFFAOYSA-N 497.067 5.301 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 223392560 BESWUABFJOAREA-HSZRJFAPSA-N 467.009 5.594 0 40 JKAB O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223427156 CYYVBGXNVAKLLS-IAPPQJPRSA-N 491.031 5.338 0 40 JKAB CCC1(CC)C[C@H](NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c2ccccc2O1 223630220 JIQAKQLKGSWMAE-QHCPKHFHSA-N 459.005 5.890 0 40 JKAB CCC1(CC)C[C@H](NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)c2ccccc2O1 223967545 DECDDLXNHXUJCY-QHCPKHFHSA-N 485.466 5.860 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 223976946 KODDMNWQLZYSKY-GOSISDBHSA-N 461.433 5.629 0 40 JKAB Cc1c(Cl)cnc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)c1Br 223996338 KSSLVHFLDJJQMY-UHFFFAOYSA-N 487.294 6.648 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1Cl 224047700 GZGXHKGIXWQCLQ-DQEYMECFSA-N 497.064 5.854 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224061353 MPNZREZUGWDASC-XMMPIXPASA-N 459.030 5.265 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224179530 GNRLOSQHTQZAQE-HHHXNRCGSA-N 456.630 5.482 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 224210721 XKGBNAKVQRSYEE-ZEQRLZLVSA-N 478.543 6.377 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)N[C@@H](c1ccccc1)c1ccccc1C 224249450 KEHQYJJIFUGDDU-ULURBUQBSA-N 450.538 5.573 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224255660 BLJNQTFSNNPZNP-VWLOTQADSA-N 476.592 5.068 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 224321025 YYYBCAVTFOEHIY-RUZDIDTESA-N 497.466 6.091 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)ccc1Cl 224340633 XZFPNUYSFADYFA-INIZCTEOSA-N 485.839 5.524 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)OC)c2)cc1 224354172 WOBYIXPWAJZMGR-UIOOFZCWSA-N 482.609 5.398 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)OC)cc3)o2)cc1 224354965 SYFYGZDIRMYAIR-UIOOFZCWSA-N 483.593 5.868 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n(-c2ccccc2)c1C 224385512 HQHCMCMUCKGIFT-VMPREFPWSA-N 480.681 7.098 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1 224422924 QPKHUNZRUZIIGN-VWLOTQADSA-N 464.556 5.062 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Cl)cc1 224481910 UNKZMMCVNNJRBB-DNQXCXABSA-N 489.000 5.489 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccccc2)c1C 224564689 CZIDPUFNETYPIT-KAYWLYCHSA-N 468.626 5.734 0 40 JKAB CC(C)c1ccc(N(CCCC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)cc1 224665053 AWAVEKYVDMMNDC-UHFFFAOYSA-N 464.587 5.894 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c1 224685956 CSYRWURDJCMILG-UHFFFAOYSA-N 485.049 5.285 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 224759059 JVBOSDOJWSOWKD-MHZLTWQESA-N 474.670 5.475 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 224898627 JOIHQTIJZCWXBC-UHFFFAOYSA-N 485.477 5.904 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1 224923828 WWZQSGHFUJZPSH-UHFFFAOYSA-N 481.596 5.987 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224939913 XFPVZHQVLLXGCE-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB CCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NCC(C)C)cc1OCC 224967063 KAPQRKUMTVQHCF-VWLOTQADSA-N 482.665 5.039 0 40 JKAB COc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224971895 WFSAOPBLASCBGI-OAQYLSRUSA-N 466.622 5.064 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 225056979 KHTJDEMVIFXSDZ-AREMUKBSSA-N 485.068 6.064 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225143590 VLQMYDHKKHYQPA-HXUWFJFHSA-N 485.068 5.883 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 225249446 GJCYASALGJFKDH-ROUUACIJSA-N 481.489 5.867 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225288498 HAKXQCFWODSMDC-AREMUKBSSA-N 497.466 6.092 0 40 JKAB Fc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC2CCCC2)cc1 225376258 YQAAAYSRNVLNTI-NSOVKSMOSA-N 498.627 6.510 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 225377233 NCUYXFQJWIMFDR-MOPGFXCFSA-N 477.070 5.553 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 225386736 PDHGAJJAQXVWCE-QHCPKHFHSA-N 477.070 5.555 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 225424427 IQFTWAWALFRQNW-RTBURBONSA-N 491.495 5.057 0 40 JKAB Cc1ccc([C@H](NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c2ccccc2)cc1 225511426 PKLNZADPYTXQRU-GDLZYMKVSA-N 492.688 7.600 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)c(Cl)c1 225547222 PPDLGQTZZSAVCQ-XMMPIXPASA-N 469.412 5.230 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225647577 WGTQZVSQLNYISW-GOSISDBHSA-N 463.449 5.991 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 225668932 XBKCUWKLQMBJSG-HTAPYJJXSA-N 481.489 6.116 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 225728590 GOIHLYNUEWGADG-SANMLTNESA-N 479.020 5.131 0 40 JKAB Cc1ccc([C@@H](NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)c2ccccc2)c(C)c1 225769410 HXCODKVMSJCMNL-SANMLTNESA-N 457.643 6.006 0 40 JKAB Cc1ccc(Oc2cccc([C@H]3CCCN(C(=O)c4cccc(Cn5ccnc5)c4)C3)n2)cc1 257230309 GBRPXIRCHYWTAK-DEOSSOPVSA-N 452.558 5.447 0 40 JKAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@@H]1c1cncc(Oc2ccc(Cl)cc2)n1 257246010 ISBHJKYADHGNLC-HSZRJFAPSA-N 459.937 5.144 0 40 JKAB Cc1ccc(C(C)C)cc1OCCNc1ncc(C(=O)O)c(COc2cc(C)c(Cl)c(C)c2)n1 257254428 KCZNGUTZRQKNAP-UHFFFAOYSA-N 483.996 5.947 0 40 JKAB O=C(c1cccnc1-c1cncs1)N1CCCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257269173 MOWKHYPJUDEABX-HXUWFJFHSA-N 464.978 5.805 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCc4ccc(F)cc4)CC(=O)O)ccc3O2)cc1 257300317 RTUYODKPHVIYDF-PMERELPUSA-N 489.587 5.655 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408556534 KNJRZKPFIAIJGA-UHFFFAOYSA-N 479.791 6.675 0 40 JKAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(-c3ccccc3)o2)CC1 408571817 GDDHEKNYJIVBLQ-JLHYYAGUSA-N 463.965 5.311 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)c(Cl)c2)cc1 408584524 QUUOYIDALYSEIX-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Br)ccc1OCc1ccc(F)cc1 408611682 QRQBIEANVYRVGA-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB CCOc1ccc(N(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(OC)cc2)cc1 408625979 JZDYLRSGOFHDPM-UHFFFAOYSA-N 466.386 5.796 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cccc(Cl)c3C)n2)cc1 408694728 MEJOOXZELSBRQF-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 408701103 RKXYUCDARMRGMY-UHFFFAOYSA-N 470.978 5.478 0 40 JKAB Cc1ccc(-c2nc(Nc3ccc(I)cc3)sc2CC(=O)O)c(C)c1 408894888 KYUODNHHFCUASW-UHFFFAOYSA-N 464.328 5.402 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl 408905802 DZNXFTYSNPXKOR-UHFFFAOYSA-N 475.825 5.609 0 40 JKAB COc1cc(/C=C2\N=C(c3sc4cc(Cl)ccc4c3Cl)OC2=O)cc(OC)c1OC 408969554 QAJNAPJDSDMMAH-MLPAPPSSSA-N 464.326 5.578 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408969776 UIQVLYPXLPIQNM-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB N=C1S/C(=C\c2ccc(-c3cc(Cl)cc(Cl)c3)o2)C(=O)N1c1ccc2c(c1)OCO2 408977857 KFFSZOOUFXURBX-HGNJTZEFSA-N 459.310 6.038 0 40 JKAB O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1cc(Cl)ccc1Cl 409004868 BWNHKWPXIOEYLZ-UHFFFAOYSA-N 464.374 5.565 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 409028797 SSJRGDKBCQMKOB-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1OC 409059449 RAOHKYVATLLILR-ZDLGFXPLSA-N 464.337 5.106 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccc(Cl)cc2)cc1 409107656 SUVUGWDMBFGRQB-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB O=C1S/C(=C/c2cc(Br)cc(Br)c2O)C(=O)N1CCCc1ccccc1 409148209 XULSJWCWJNRPFB-MHWRWJLKSA-N 497.208 5.586 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(OCC)cc2)nc1-c1ccc(Cl)cc1 409196155 UBYZWSVDTPLYHE-UHFFFAOYSA-N 456.995 6.416 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C 409355155 JJXOCCAOTJYQAE-HYARGMPZSA-N 468.575 5.282 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)cc1 409358698 FZHFQSGPMYISDX-UHFFFAOYSA-N 495.501 6.410 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC(F)F 409358977 VCFBHRQTYCCXLA-ZDLGFXPLSA-N 494.541 5.084 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(C)cc1 409393417 WJXNUBHJYHKSMP-UHFFFAOYSA-N 492.519 5.165 0 40 JKAB CCCCN(CC)[C@H](C(=O)N(Cc1ccccc1)Cc1ccc(C(=O)O)cc1)c1ccccc1 585091796 PSXDZZJDMNKBSF-MHZLTWQESA-N 458.602 5.777 0 40 JKAB CCCCOc1ccc2c(c1)[C@H]1O[C@@H](CCc3ccc(OCC)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264578 HMIUENGFXNBIGA-MVVJZGTDSA-N 482.617 6.215 0 40 JKAB CC(C)(C)c1ccc(-c2cc(-c3ccc(Cl)cc3)n(Cc3ccccc3)n2)c(OCC(=O)O)c1 585264583 ICBLEPQGRSJQAD-UHFFFAOYSA-N 474.988 6.680 0 40 JKAB COc1ccccc1-c1cc(-c2cc(F)c(F)cc2OCC(=O)O)nn1CCc1ccccc1 585264793 NIHRIQAECBCSKA-UHFFFAOYSA-N 464.468 5.210 0 40 JKAB Cc1nc(NC2CCN(Cc3cccc(OCCN4CCCCC4)c3)CC2)c2cc(C)sc2n1 585293319 USTKVQZNRKNAKD-UHFFFAOYSA-N 479.694 5.249 0 40 JKAB Cc1c(C(=O)N2CCc3nc4ccncc4cc3C2)cccc1-c1ccc(OC(F)(F)F)cc1 585294100 MZACJOKJFRIYIH-UHFFFAOYSA-N 463.459 5.702 0 40 JKAB O=C(NCc1ccc(Oc2cccnc2)c(F)c1)N1CCO[C@H](c2ccc(F)c(Cl)c2)C1 589774308 VXASWFHDOHOFRR-QFIPXVFZSA-N 459.880 5.089 0 40 JKAB Cc1c[nH]ccc1=NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCC1)CCCCCO2 643580172 ORZUTCDCBURJMJ-UHFFFAOYSA-N 469.629 5.572 0 40 JKAB CCN(CC)CCOc1cccc([C@@H]2OC[C@@H](c3ccc(Cl)cc3Cl)C[C@H]2C(C)C)c1 643587445 FDJLJCCUCGXUGK-RJWMVNQGSA-N 464.477 7.231 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(C(=O)c2ccc(F)c(-n3cccn3)c2)Cc2ccccc21 643587529 GYSBIWRERHHEJI-UHFFFAOYSA-N 476.596 5.607 0 40 JKAB COc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547206393 UNSCJCFIYKKPAK-UHFFFAOYSA-N 492.329 5.630 0 40 JKAB biogenic COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CCc4c[nH]c5ccccc45)CC3)CO[C@H]21 2037791324 DCKMJYCIJMATPA-WNCULLNHSA-N 488.628 5.667 0 40 JKAB CC[C@H](NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12)c1ccc(C)cc1 649092 ZHJGYGJIZPUEFK-FQEVSTJZSA-N 450.489 5.532 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 866661 CKGQZXSHRSHUNI-DZGCQCFKSA-N 476.402 5.756 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2ccccc2Cl)c1C 871212 VEVZOXNRLYWQEU-UHFFFAOYSA-N 458.923 5.010 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2-c2ccccc2)c(C)c1 925086 UFTWKKCHJWBXEV-UHFFFAOYSA-N 490.658 5.314 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COC(=O)CCc1ccccc1 954951 REVGLLSPGNZFMX-UHFFFAOYSA-N 451.544 5.015 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccc2F)n2nc(SCc3ccccc3)nc2N1 958558 SKZWJACABNPJJS-JOCHJYFZSA-N 472.549 5.032 0 40 JKAB CCN(CC)C(=O)c1sc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c(C(=O)OC)c1C 997524 YYXPJMMDHFJKJG-GFCCVEGCSA-N 487.405 5.038 0 40 JKAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)Nc2cccc(Cl)c2)cc1 1327425 VUAWMKOLJJMHRS-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 1349404 PAHCHLCVAAASLM-UHFFFAOYSA-N 457.574 5.430 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(Cl)cc3)cc12 1371685 SVVPVQPYIYNWJH-UHFFFAOYSA-N 489.959 5.761 0 40 JKAB COc1cc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc(OC)c1OC 1746126 JULKDYPGOSAVBZ-UHFFFAOYSA-N 480.611 6.182 0 40 JKAB COC(=O)c1c(NC(=O)COc2c(C)cc(Br)cc2C)sc2c1CC[C@H](C)C2 1779236 FTZSJRUWDSMPLS-NSHDSACASA-N 466.397 5.056 0 40 JKAB CNC(=O)OCc1c(-c2ccccc2)c(-c2ccccc2)n(-c2ccc(OC)cc2)c1COC(=O)NC 1873951 WALXXZPBFHELRT-UHFFFAOYSA-N 499.567 5.532 0 40 JKAB Cc1cc(OCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)ccc1Cl 1902387 ICUHNOQWUDWVBL-UHFFFAOYSA-N 467.396 6.928 0 40 JKAB CCc1ccccc1NC(=O)c1ccc(C)c(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 1953934 OPFHRKHUUOHOPX-UHFFFAOYSA-N 473.960 5.241 0 40 JKAB Cc1coc2cc3oc(=O)c(CCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(C)c3cc12 2146796 SINCSDPDHKGLDD-UHFFFAOYSA-N 463.839 6.400 0 40 JKAB biogenic CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)CC(=O)N32)cc1 2147558 MEJVUOGWNAXCDY-LBNVMWSVSA-N 455.602 5.309 0 40 JKAB biogenic COc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C(C)C)cc2)N2N=CNC2=N3)c1OC 2231968 HNXZWUXVSFFSLO-IXCJQBJRSA-N 480.568 5.631 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2cccc(OC)c2)cc1 2364374 SCWCAQZTYQINAJ-VWLOTQADSA-N 489.955 5.560 0 40 JKAB CC(C)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 2403004 FXAHYYJECGRJJK-IBGZPJMESA-N 481.371 5.885 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(CCC(C)C)c3C)n2C(C)C)cc1 2637829 CDSRDTHUJOXVFJ-UHFFFAOYSA-N 454.640 5.974 0 40 JKAB CCOc1ccc(-c2nnc3c4cc5c(cc4n(Cc4ccc(Cl)cc4)cc2-3)OCO5)cc1 2699121 VJQOTCWMZYASOD-UHFFFAOYSA-N 457.917 6.032 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4C)nc4ccccc34)c2C(N)=O)C1 2741404 XWIJLLDSDCVWSJ-KRWDZBQOSA-N 469.610 6.138 0 40 JKAB CC(C)C(=O)N[C@H](NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3014918 YSMVBDJUCMCDBW-LLVKDONJSA-N 472.052 5.402 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccccc2)cc1 3221173 LRQNTQNEVAINJA-UHFFFAOYSA-N 498.652 6.224 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccc(C)cc2)c1 3298061 OKSQEFGLANFDJN-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCc3nnc(-c4ccccc4)o3)c2C1 3310414 WOCYTVHLAAGYDL-IBGZPJMESA-N 455.558 6.183 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)s2)cc1 3316518 LQIWZHKGPGVLJF-UHFFFAOYSA-N 499.086 7.126 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccc(C4CCCCC4)cc3)cs2)c1C 3337643 SIIOQZFWJQZEHT-UHFFFAOYSA-N 451.592 6.232 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nc2sc3c(c2c1=O)CCCC3 3493783 UPTXYBUYJRPYIV-IAGOWNOFSA-N 497.686 5.216 0 40 JKAB C[C@H](Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccccc1 6140614 MLEJYKTVEPMFGE-AWEZNQCLSA-N 473.385 5.911 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)C[C@@H](C(C)C)OC3 8432653 RSNXXZFERDFBBF-IBGZPJMESA-N 486.659 5.370 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(C)cc2)n2nc(SCc3ccccc3F)nc2N1 8591624 MXYPCJCWODLMJD-HSZRJFAPSA-N 486.576 5.341 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc2ncccc2c1)N(Cc1cccs1)C(=O)c1cccs1 8672249 JQGWDZYZGHCQOL-VWLOTQADSA-N 489.666 6.190 0 40 JKAB Cc1ccc(C)c(N2C[C@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)c1 8752958 HFWOMPCKOWBYJU-HSZRJFAPSA-N 480.612 5.615 0 40 JKAB COc1ccccc1Nc1sc(C(=O)c2ccc(C)cc2)c(N)c1S(=O)(=O)c1ccccc1 8756847 PFBNVADCGAUCLU-UHFFFAOYSA-N 478.595 5.455 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](Nc2ccccn2)c2ccc(C(F)(F)F)cc2)c1C 8763397 BEJQXBHUXJIXPG-NRFANRHFSA-N 471.504 6.826 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)cc1C 8768708 DNHFLUQBKPHIJG-UHFFFAOYSA-N 492.004 5.741 0 40 JKAB O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1ccc(OCc2ccccc2)cc1 8832907 GXDQRNNHRAOASN-UHFFFAOYSA-N 481.577 5.645 0 40 JKAB Cn1c(Sc2cccc(C(F)(F)F)c2)c(C(=O)Nc2ccc(Cl)cc2)c2ccccc21 8857353 JCVFXCDVHYGBDO-UHFFFAOYSA-N 460.908 7.254 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccs4)o3)[C@@H](c3ccco3)C2)cc1 8897582 VZBDKQLYCDIXCP-QGZVFWFLSA-N 450.545 5.170 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Br)n2CC(C)C)cc1 8941323 VIELGBKGAATVBF-UHFFFAOYSA-N 475.412 5.103 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nccn2C(C)C)c1 9114246 GXUISUVPPIZQGE-UHFFFAOYSA-N 493.054 5.063 0 40 JKAB COc1ccccc1CCNC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O 9199097 IDBGSHYMMGAIRT-UHFFFAOYSA-N 461.558 5.445 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 9237165 BERRCEHKNGIRRN-RTWAWAEBSA-N 479.968 5.444 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 9309024 MJIMAZUBPTXSPS-UHFFFAOYSA-N 493.032 6.198 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3Oc3ccccc3)cc2)C1 9367581 IHKALJDZYHJEOU-WOJBJXKFSA-N 464.587 5.398 0 40 JKAB COc1cc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2cc(C)ccc2C)cc(OC)c1OC 9374798 WXJPISUCTULSSD-UHFFFAOYSA-N 486.568 5.326 0 40 JKAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@@H](c1cccc(Oc2ccccc2)c1)N(Cc1cccnc1)C3=O 9383223 RTOLKCMGXTXJSP-HHHXNRCGSA-N 488.543 6.343 0 40 JKAB Cc1nc2ccccc2nc1CSCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9449150 CHKXOIOLXKEUGV-HXUWFJFHSA-N 464.641 5.672 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)c1 9510810 MTMKHZKVQNQQCC-JOCHJYFZSA-N 454.507 5.551 0 40 JKAB COc1ccc2oc(=O)c(C(=O)Nc3nc(-c4ccc(-c5ccccc5)cc4)c(C)s3)cc2c1 9553556 NHMLUBHMCHAVNT-UHFFFAOYSA-N 468.534 6.153 0 40 JKAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)C(=O)N1CCCC1 9639845 JFDHYWRSRRLUDX-OAHLLOKOSA-N 451.983 5.172 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)Nc1cccc(F)c1 9664146 PNARTQGRYIAECC-UHFFFAOYSA-N 452.942 5.517 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nnc([C@H](CC)N(C)C)n1Cc1ccccc1 9671814 HHMKZGXFIFUHLJ-NRFANRHFSA-N 478.618 5.554 0 40 JKAB C[C@H](NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)c1cccs1 9782741 WSYPQKUFWVJELK-INIZCTEOSA-N 452.580 5.028 0 40 JKAB Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 9849582 XAQGFIOCKWKKAF-UHFFFAOYSA-N 457.386 5.597 0 40 JKAB CCOc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1cccc(C)c1 9934390 ZMPHZBWOFBFCTE-MHZLTWQESA-N 495.583 5.492 0 40 JKAB COc1ccc(SCC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1 10022749 BZQCLEMUZNGATJ-UHFFFAOYSA-N 460.580 5.781 0 40 JKAB Nc1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2-c2ccccc2)cc1 10059447 YOQZMZOJLHQPEI-UHFFFAOYSA-N 465.376 5.254 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)NC(C)=O)cc1 10204297 XSSRILUTBYMFMT-FQEVSTJZSA-N 478.401 5.255 0 40 JKAB C[C@H](Sc1nnc(-c2cccc(Cl)c2)n1N)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 11308921 PYEBAYPPLINOAO-VIFPVBQESA-N 476.311 5.104 0 40 JKAB CCCCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2C)CC1 11565897 CDXHSJSDDFESPV-UHFFFAOYSA-N 465.059 5.462 0 40 JKAB Cc1noc(-c2ccc(OCc3ccccc3F)cc2O)c1-c1ccc(Br)cc1 11866362 NFWRXGXEXRSPNW-UHFFFAOYSA-N 454.295 6.503 0 40 JKAB biogenic CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1 12192931 TZDDXKMZSDMSEO-ILBGXUMGSA-N 463.375 6.399 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1cccc(Br)c1 12375516 WFILKPFQTBFNPL-QHCPKHFHSA-N 499.817 5.582 0 40 JKAB COc1ccc(N2C(=O)[C@H](C)S[C@@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1 12416951 WJWVPECCUIXCDT-LMKMVOKYSA-N 464.974 5.217 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCSc1nc2ccccc2s1 12541444 BDPMRXJOANNFLO-UHFFFAOYSA-N 489.688 5.290 0 40 JKAB C[C@H](NC(=O)C(=Cc1ccccc1OC(F)F)C(=O)N[C@H](C)c1ccccc1)c1ccccc1 12604511 HTTRHFZAEFDZAU-KDURUIRLSA-N 464.512 5.426 0 40 JKAB Cc1ccc2nc(CSc3nc4sc(C)c(C)c4c(=O)n3-c3cccc(C)c3C)cc(=O)n2c1 12638958 QYITXMCEWIHTGC-UHFFFAOYSA-N 488.638 5.290 0 40 JKAB COc1ccc(-c2nc(CN3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cs2)c(OC)c1 12948480 PAJHLSGGORNHRL-OAQYLSRUSA-N 452.576 5.326 0 40 JKAB Cc1ccc(C)c(OCc2nnc(S[C@@H](C)c3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)o2)c1 13102663 LOQQKMJCFGPIFV-ZFWWWQNUSA-N 482.631 5.542 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccncc1 13114464 SONMJNAEHIZYNA-HSZRJFAPSA-N 490.032 5.747 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1 13498022 JUAZICYXLIELKQ-MHZLTWQESA-N 492.641 5.137 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13499029 SZROGXUMJYBPSS-SANMLTNESA-N 476.669 5.779 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc12 13499166 WNVSYDFQMAJPJJ-RUZDIDTESA-N 490.627 5.425 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 13500176 CDRASARZEAXCHK-DEOSSOPVSA-N 480.657 5.344 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccccc2I)s1 13571613 PXYMVUPKQPHSJG-UHFFFAOYSA-N 456.696 5.107 0 40 JKAB O=C(CCCC(=O)Nc1ccc2c(c1)Cc1ccccc1-2)Nc1ccc2c(c1)Cc1ccccc1-2 13576441 FBOUSOQFTJOMIF-UHFFFAOYSA-N 458.561 6.577 0 40 JKAB Cc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 13616497 OBDHNUMKUNWKSB-WIOPSUGQSA-N 461.359 5.818 0 40 JKAB CC[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716650 KUFDHSGIUWJLGP-HSZRJFAPSA-N 468.644 5.638 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H](C)Oc1ccccc1 13850065 VAJXWOKDADOFKY-ZDUSSCGKSA-N 451.379 5.476 0 40 JKAB Cc1csc(N(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c2ccccc2)n1 14235437 OJJMHLXAXRRHRC-UHFFFAOYSA-N 465.579 5.641 0 40 JKAB O=C(COc1ccccc1Cl)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 14272608 IABLBFVGTBDDLJ-UHFFFAOYSA-N 457.711 5.928 0 40 JKAB COc1ccc(Cl)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 14274972 FOXJLEMLWJYZGR-QPJJXVBHSA-N 481.788 6.442 0 40 JKAB O=c1c2ccccc2n2c(=S)sc(-c3ccc(Br)cc3)c2n1Cc1ccccc1 15729648 ZKWVOXRQVANTMZ-UHFFFAOYSA-N 479.424 6.523 0 40 JKAB COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCCNC(C)C)cc1Br 15911927 KWZWVGBNPPTKKE-LVWGJNHUSA-N 460.441 5.608 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c2n[nH]c(=S)s2)cc1 16768790 UGPJUUMLMBQGLC-UHFFFAOYSA-N 464.572 5.778 0 40 JKAB Cc1ccccc1-n1c(COc2ccc(Br)cc2)nn(CC(=O)c2ccccc2)c1=S 16768958 QNVAVPWCIKQATB-UHFFFAOYSA-N 494.414 5.936 0 40 JKAB C[C@H](NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)C12CC3CC(CC(C3)C1)C2 17355812 DSDDENNKIUPQFO-DUXBZUBYSA-N 473.455 5.022 0 40 JKAB CCCCOC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 18155424 WFNHZXINFWDCFZ-TXFWVUOCSA-N 451.522 5.040 0 40 JKAB Cc1ccc(F)cc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 20011611 ZTWVIVFEDBHYNQ-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 20244274 ITMNGPRPECRBNY-UHFFFAOYSA-N 453.007 6.415 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1ccc(CN2CCc3ccccc32)cc1 20491071 WTXNJYDSEZTNEW-UHFFFAOYSA-N 468.338 5.415 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3cccc(C)c3)CC2)N=C1c1ccc(OC)cc1 20578380 ZCXNAOPFEKRUPR-UHFFFAOYSA-N 450.608 5.372 0 40 JKAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 21595389 FHOAEZNDDAUKGM-UHFFFAOYSA-N 488.371 5.044 0 40 JKAB CCn1cc(C(=O)Nc2ccccc2Oc2ccccc2)c(=O)c2cc(C(F)(F)F)ccc21 22236972 ARMNMTXCEOQOSJ-UHFFFAOYSA-N 452.432 6.085 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 22274944 MCKVIVBJKDUYLP-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB CC(C)c1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22278687 LCCIWFOSWJLBTE-UHFFFAOYSA-N 477.413 5.951 0 40 JKAB CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 22570953 GCXGTOYUJLQVKC-KDURUIRLSA-N 462.598 5.639 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NCC(=O)NC(c1ccccc1)c1ccccc1 24978761 BPTKDCXKCCGUEG-UHFFFAOYSA-N 458.480 5.048 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 26580577 GYVDOIGGIDOPRM-UHFFFAOYSA-N 474.369 5.381 0 40 JKAB Cc1cccc(Cn2cc(Br)c(NC(=O)C(c3ccccc3)c3ccccc3)n2)c1 27917484 IDDAZLHTTQKXCA-UHFFFAOYSA-N 460.375 5.773 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccc(C)cc1 28047423 BGHSQBKUPCXEKY-UHFFFAOYSA-N 472.570 5.185 0 40 JKAB CC(C)(C)c1ccc([C@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCCC2)cc1 28289931 FUAXSAYJVSLQND-NRFANRHFSA-N 497.433 5.420 0 40 JKAB CC(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccc(N(C)C)cc3)cc2-c2ccccc2)cc1 28294577 DRHKHEHBQUSVLC-UHFFFAOYSA-N 469.608 7.233 0 40 JKAB O=C(Nc1ccccc1-c1nc(-c2ccccc2)no1)c1cc(-c2ccc3c(c2)OCCO3)on1 32593999 SRTWUFPLDWVRHT-UHFFFAOYSA-N 466.453 5.082 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(CNc3ccccc3)n2-c2ccc(C)c(C)c2)c1 32604848 MWIVLJNRRQZVBL-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1F 33026421 HPXFFSWBJOALBF-UHFFFAOYSA-N 468.941 5.732 0 40 JKAB CCN1CCN(C(=O)/C(=C/c2ccccc2OC(F)F)c2ccc(-c3ccccc3)cc2)CC1 33400825 RXSNIXXJKAKANQ-LKUDQCMESA-N 462.540 5.660 0 40 JKAB CC(C)(CCC(=O)Nc1ccccc1Br)C(=O)Nc1ccccc1Br 34132480 UDPHBTXLWLHNKK-UHFFFAOYSA-N 468.189 5.595 0 40 JKAB O=C(OCc1ccccc1Cl)c1ccc(-c2ccc(/C=C3\SC(=S)N=C3O)o2)cc1 34930186 IXZKJKPNIPFBNO-ODLFYWEKSA-N 455.944 6.286 0 40 JKAB CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C 35000723 KWAMDQVQFVBEAU-PYHFQVHPSA-N 450.575 5.418 0 40 JKAB biogenic,in-vitro O=C(c1ccccc1)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 35374689 PIDIKGQVSUCSGW-OHTANWTRSA-N 460.986 5.159 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 38771745 BRKOAOSOZYGFRJ-QHCPKHFHSA-N 474.985 5.250 0 40 JKAB O=C(CSc1nnc(C2CCCCC2)n1-c1cccc(Br)c1)Nc1ccc(F)cc1 41104853 BTRQBFWZZIAAFX-UHFFFAOYSA-N 489.414 5.947 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)c3)nn12 57316960 SBLATBAGECLOLL-LLVKDONJSA-N 462.362 5.128 0 40 JKAB CCOC(=O)[C@H]1CCCN(c2ccc(NCc3cc4cc(C(C)(C)C)ccc4[nH]c3=O)cc2)C1 57718132 CGNAWAYLAYSBBT-IBGZPJMESA-N 461.606 5.217 0 40 JKAB Cc1cc(Br)ccc1N(C)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1 58140236 NPSAYMXFKSBPKA-UHFFFAOYSA-N 473.440 5.258 0 40 JKAB Cc1ccc(CN([C@@H]2CCc3ccccc32)S(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)cc1 58167338 KZGWZMXHWVTHPD-HHHXNRCGSA-N 474.626 5.109 0 40 JKAB Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 59444111 UJZXIMHWJJIXTE-UHFFFAOYSA-N 477.413 5.174 0 40 JKAB COc1cc(C(=O)Nc2ccc(Sc3nc(C)cs3)cc2C)ccc1OCc1cscn1 62592063 RMJMHJVHWAGFPY-UHFFFAOYSA-N 483.640 6.208 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)nn1-c1cccc(Cl)c1 64949878 CVQLXQGWFRVVMB-UHFFFAOYSA-N 468.822 5.775 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)cc1Cl 64985581 QNVLVYUISLDRSA-DEOSSOPVSA-N 499.032 5.541 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Br)c(C)c4)nccn3n2)cc1C 67290023 WZKOGDJLVXSDQP-UHFFFAOYSA-N 481.419 5.815 0 40 JKAB Cc1cc(C)c(CSc2nc3ccsc3c(=O)n2-c2ccc(Br)cc2)c(C)c1 71327541 CJOCKCQMBPRSKE-UHFFFAOYSA-N 471.445 6.427 0 40 JKAB COc1ccc2cc([C@H]3CC(c4ccccc4Cl)=NN3C(=O)c3ccco3)c(Cl)nc2c1 71924218 JJHVDCHNSBJKAN-OAQYLSRUSA-N 466.324 6.135 0 40 JKAB CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(COC(=O)C(C)(C)C)C[C@@H]21 77285089 RCVMLSKROOJFPQ-DHIUTWEWSA-N 470.694 7.821 0 40 JKAB in-vitro CSCC[C@H](NC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O)c1nc2ccccc2s1 89493672 VWDWPWJIUHQVGW-KBXCAEBGSA-N 478.064 5.363 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)c2cc(N3CCCC3=O)cc(C(F)(F)F)c2)cc1Cl 97212284 XUABNKCBFVSWIE-UHFFFAOYSA-N 481.902 5.220 0 40 JKAB CC1(C)[C@]2(C)CC[C@]1(C(=O)Oc1c(Br)cc(Br)c3cccnc13)CC2=O 100859969 GQTKNUDUZYWBET-WOJBJXKFSA-N 481.184 5.451 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(=O)O[C@@H]2C[C@]3(C(C)C)CC[C@]2(C)O3)cc1 100941407 NTUFLFFNOUJRER-VJTSUQJLSA-N 492.037 5.712 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N[C@@H](c4ccc(C(C)(C)C)cc4)C3=C(O)C2)cc1 101956717 XDTGDEJLEUTKRX-LGGPFLRQSA-N 452.598 7.622 0 40 JKAB Cc1ccc[n+]([C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)c1 118926014 WUUGVSCLGPFUAG-IJXDZZBXSA-N 462.786 8.865 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@@]2(C)[C@H]3C[C@H]3O[C@]4(CC[C@H](C)CO4)[C@@H](C)[C@@H]32)C1 123312550 MUKOGWNBXRLZHQ-JNHABOTKSA-N 474.682 5.335 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 216275610 ZPBGLIHKBWMCOG-RUZDIDTESA-N 495.000 6.090 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222549643 JQVXYCHGVGWBSD-MUUNZHRXSA-N 456.630 5.258 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 222900148 YXOLMKSKSHDXJC-KRWDZBQOSA-N 465.034 5.683 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 222928109 LYSWBRBUCWMDPA-SFHVURJKSA-N 491.503 6.556 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1 222999049 IWSKOWNALSQENZ-LJQANCHMSA-N 491.495 5.324 0 40 JKAB O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223066514 QHVISENTKOAMCJ-SSEXGKCCSA-N 476.620 5.576 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2ccccc2F)c1 223072899 FWIXCFRGKMEILD-JCMHNJIXSA-N 454.592 5.016 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cccc(C)c1 223195736 BAKFLNMNRLLCCG-RBUKOAKNSA-N 491.495 5.323 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 223327182 KGZUJSPCMKZXFS-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 223539849 VHDRCOTUXJUMLO-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2ccc(C(C)C)cc2)cc1 223561640 CHAMMYSSTMKRQS-UHFFFAOYSA-N 498.648 6.204 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 223769902 BCRXOEHXOWDJHB-RPWUZVMVSA-N 494.542 6.077 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1S(=O)(=O)Nc1cccc(C)c1C 223946294 CTRPXKPAFYLBJF-UHFFFAOYSA-N 484.577 6.564 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1Cl 224005827 HMFSJNXASXHGLN-RPWUZVMVSA-N 492.963 5.571 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1 224148475 MFTIRCQIRNFHMY-GOSISDBHSA-N 491.495 5.404 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 224279944 CNGDYUPLOUUVSJ-DEOSSOPVSA-N 456.627 5.234 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c1 224386391 RYMLKCHRPAUQKN-SXOMAYOGSA-N 496.636 5.959 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1cccc(Cl)c1 224488839 VTCHCKQYFZXNOW-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)c1 224524920 GWGDMRYKAVYOPV-BJKOFHAPSA-N 460.990 5.711 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 224639274 KOTFTFTVUKNJFI-RUZDIDTESA-N 452.664 5.137 0 40 JKAB O=C(CSCc1ccc(Cl)cc1F)NCCSCc1c(Cl)cccc1Cl 224671442 FGOOAFFHQAYVMB-UHFFFAOYSA-N 452.831 6.069 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224738364 UWGCNAJIAUYKON-NRFANRHFSA-N 469.840 5.769 0 40 JKAB CCOc1ccc(C(=O)Nc2c(F)cccc2F)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224834423 HJVGHGPCXOMJGI-UHFFFAOYSA-N 494.947 5.090 0 40 JKAB CSc1ccccc1N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 224879794 ZSYXNAAXVLUGRR-UHFFFAOYSA-N 468.600 5.493 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)NCc3ccc(Cl)cc3Cl)o2)cc1 224906777 LHGPPPVWHVFTIB-UHFFFAOYSA-N 453.325 6.254 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224965551 JEEMABCJNWLGQI-UHFFFAOYSA-N 469.994 5.383 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)[nH]1 224978671 DWHSTTSQRBHIDK-RPBOFIJWSA-N 480.081 6.093 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(SCc3ccccc3C)s2)c(I)c1 225032316 GPOLHNGWYCFZBF-UHFFFAOYSA-N 481.384 5.304 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 225130002 XBOAUYJTCPNTMQ-QHCPKHFHSA-N 459.055 5.688 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)cc2)cc1 225146351 ISMZEGQFIFVLSA-UHFFFAOYSA-N 481.599 5.005 0 40 JKAB Cc1ccc(C)n1-n1c(CCCN2C[C@H](C)C[C@@H](C)C2)nnc1CCCN1[C@@H](C)CCC[C@@H]1C 225153064 OOEVQRCUPGNGNF-LWSSLDFYSA-N 468.734 5.114 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 225270202 ZRYBNIRMKISERV-XMMPIXPASA-N 491.459 5.801 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 225308575 VCHNMSPGQPZRLG-HXUWFJFHSA-N 471.812 5.359 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1)c1ccc(OC)c(C)c1 225429672 RSZZIRJHQRJVNF-VWLOTQADSA-N 480.630 5.159 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 225432827 IFHCCSALDGYOHN-SANMLTNESA-N 481.011 5.578 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)c1 225627504 VMIRKQBULQFDKM-KAYWLYCHSA-N 487.673 5.616 0 40 JKAB CC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1C(=O)OC 225766649 JLPXRPGBOIHPAY-INIZCTEOSA-N 478.416 6.798 0 40 JKAB Cc1ccc(C)c([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1 225791570 PHUDUVWSXGNDCE-QGZVFWFLSA-N 487.046 5.421 0 40 JKAB CCOc1ccc(-c2noc(CNC(=S)Nc3ccc(CSc4ccccc4)cc3)n2)cc1 225831513 PLORMHVTSBYMBM-UHFFFAOYSA-N 476.627 5.914 0 40 JKAB O=C(c1ccc2ccccc2n1)N1CCC[C@@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 257265594 LZIAAQXMRFRRNQ-HXUWFJFHSA-N 461.487 6.335 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc(-c5ccc(F)cc5)no4)C3)o2)c1 257279298 OFZDNWSOPYHWTE-IBGZPJMESA-N 461.493 5.088 0 40 JKAB Cc1ccc(Oc2cc(C)nc([C@@H]3CCCCN3C(=O)c3ccccc3Cn3ccnc3)n2)cc1 257286772 PMZMKTPZEHAEKE-VWLOTQADSA-N 467.573 5.498 0 40 JKAB CC(=O)NCCCCCC(=O)N1CC[C@H]2[C@@H](C1)C[C@@](C)(Cc1ccc(F)cc1)N2c1cccc(C)c1 257307689 SZVLHACSLYGSPA-JEBMXCGPSA-N 493.667 5.259 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1NC(=O)c1ccc(Cl)cc1 408557048 KOSLVKTYZSMTSV-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cccc(Cl)c1 408559819 ZEMYTIVOPIZQTN-UHFFFAOYSA-N 465.358 5.445 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3)nc2c1 408574589 SIWALIRYXCGKDB-SAPNQHFASA-N 493.588 6.844 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(F)cc4F)o3)C2=O)c1 408604569 VKCYPSUIAJETSY-RGVLZGJSSA-N 454.454 5.208 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)c1ccc(Cl)cc1 408638227 PWTHNNHTYYSHPZ-NRFANRHFSA-N 499.950 6.065 0 40 JKAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c2)c1C 408675225 ARNOVFFRQLVUJC-AGTZKDDFSA-N 498.582 5.952 0 40 JKAB C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]12 408687290 UCIIXGHGTDCYOT-YHBQJITHSA-N 477.775 5.401 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)N1CCCCC1 408693373 QSMMBQBRXISEKV-UHFFFAOYSA-N 477.797 5.082 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Br)cc3)n2)cc1 408698013 KZWUOARYZIWMNE-UHFFFAOYSA-N 465.326 5.651 0 40 JKAB Cc1cccc(C)c1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Br)cc2)n1 408698135 OACZUUGCXFMCKN-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3c(C)cccc3C)nc2-c2ccc(Br)cc2)c1 408699470 XBNOVEOHNCXISV-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408704205 YLJNJOGTGWSLPF-UHFFFAOYSA-N 495.350 5.829 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 408704423 NGORBWUVKCBWGP-NSYGIPOTSA-N 450.991 5.605 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1C(=O)N1CCC(C)CC1 408706121 VOIQIQHXHIGVAG-UHFFFAOYSA-N 464.587 5.035 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3cccc(Cl)c3C)sc2c1 408750983 UZVFZMGKBBALAO-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(Br)c2)C1=O 408811922 BSUXYYCCCBXSRD-NVNXTCNLSA-N 473.175 6.001 0 40 JKAB O=C1S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)N1c1ccccc1 408813209 QDMLMQJFMBUFQM-NDENLUEZSA-N 490.795 7.467 0 40 JKAB Cc1cccc2c1nc1s/c(=C\c3cccc(OCc4ccc(Cl)cc4Cl)c3)c(=O)n12 408988289 RWLNZAPTZGGIND-NHDPSOOVSA-N 467.377 5.651 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3cccc(F)c3)c(OCC)c2)cc1 409109782 LILRAQJXYHDQNI-UHFFFAOYSA-N 474.370 6.577 0 40 JKAB Clc1cc(Cl)c(OCc2ccccc2)c(CNc2ccc(Oc3ccccc3)cc2)c1 409111105 BAGYLAUXXZINMF-UHFFFAOYSA-N 450.365 7.977 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C1=O 409123076 DNKKIEBGNHEGEG-LICLKQGHSA-N 472.777 5.909 0 40 JKAB O=C1S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C(=O)N1CC1CCCCC1 409126037 LCLAEYYQLPXAPV-CIAFOILYSA-N 494.415 7.328 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O)Nc1cccc(Cl)c1 409160170 SWIYXPJVEHDENG-WSDLNYQXSA-N 496.947 5.733 0 40 JKAB O=C1N/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1Cc1ccccc1 409201961 RPLADKJBLUAUGL-BKUYFWCQSA-N 481.321 5.260 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)cc2)cc1 409223224 DRYDVSGEZFBRDE-HMAPJEAMSA-N 496.451 7.145 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2CC)cc1 409333685 VEHMRYYWTLYIQO-IBGZPJMESA-N 452.624 5.656 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)c1 409353998 WFCAVDXZZIGZGH-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C2=O)CC1 409355267 JTPRFMXGFXBQCZ-XDHOZWIPSA-N 489.391 5.004 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C2=O)c1 409355558 CMMNTNZXPVJTJU-OYKKKHCWSA-N 490.556 5.697 0 40 JKAB O=C1S/C(=C\c2cccc(OCc3c(F)cccc3Cl)c2)C(=O)N1c1cccc(Cl)c1 409364701 YCTQYWSHZKXFCG-NHDPSOOVSA-N 474.340 6.952 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C(C)C)ccc2C)c1 409410187 KWRBSMAEDMZVQB-UHFFFAOYSA-N 450.604 6.097 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2ccccc2[C@@H]2O[C@H]([C@H]3CCCN3C(=O)OC(C)(C)C)[C@@H](C(=O)O)C[C@H]21 585263193 JFSCXKQMSGIJIC-YBLKMZMZSA-N 499.648 6.131 0 40 JKAB CC(C)CN(CC(=O)O)C(=O)c1ccc(-c2ccccc2OC(C)C)cc1Cc1ccccc1 585267395 MINHORGSHVSUFC-UHFFFAOYSA-N 459.586 5.914 0 40 JKAB Fc1ccccc1CN1CCOCCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1 643557227 UOEHBIHDZKYNFW-UHFFFAOYSA-N 469.560 5.285 0 40 JKAB CCN1CCCCCN(C(=O)Cc2ccc(C)cc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643583208 KHUDDGISLBEFMT-VWLOTQADSA-N 464.650 5.506 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(C(N)=O)c1C 670383 ALMBZMVEADABFH-UHFFFAOYSA-N 473.554 5.108 0 40 JKAB CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc2c1CC[C@H](C(C)(C)C)C2 845156 ARYLZUCNAYNXCA-ZDUSSCGKSA-N 471.545 5.238 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1)c1ccccc1 861640 KTBCZZSETNTPDR-UHFFFAOYSA-N 461.315 6.214 0 40 JKAB COc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 895932 WZGKRWLJHXCNCQ-UHFFFAOYSA-N 495.626 5.015 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccc(Br)cc1 925203 NAKXYNSQIFMJPY-UHFFFAOYSA-N 493.430 5.411 0 40 JKAB Cc1c(C(=O)OC(C)C)sc2ncn(CC(=O)Nc3c(C(C)C)cccc3C(C)C)c(=O)c12 958754 HVAHWEZLQPVREC-UHFFFAOYSA-N 469.607 5.217 0 40 JKAB O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1001312 DUPWPQYZKLLNAX-UHFFFAOYSA-N 464.871 5.493 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)Cc1c[nH]c2ccccc12 1329646 YLRHFOYSYYLYTH-LJAQVGFWSA-N 498.602 5.464 0 40 JKAB CC(C)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 1336176 BHQNXCDPGMGQMX-HHHXNRCGSA-N 475.658 6.032 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(F)cc3)cc12 1371686 JASWWKOUQQFGTH-UHFFFAOYSA-N 473.504 5.247 0 40 JKAB Cc1cccc(NC(=O)c2ccc(OC(=S)Nc3ccc(Br)cc3)cc2)c1C 1438863 JQINEURSXRBLIX-UHFFFAOYSA-N 455.377 6.094 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(Nc4ccc(OC)c(OC)c4)ncnc32)cc1 1447736 VVJDDFGXYKXCBB-UHFFFAOYSA-N 466.541 6.247 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OCc4cccc(Cl)c4)ccc3c2=O)c1 1770013 RZIUGQPCXITBDU-UHFFFAOYSA-N 460.835 7.145 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc12 2061258 YDEJEDBKTNNDLK-UHFFFAOYSA-N 467.930 5.633 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)cc1 2105598 JVEFYDMIGPAPRG-UHFFFAOYSA-N 454.526 5.739 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4occ(-c5ccc(-c6ccccc6)cc5)c4cc23)cc1 2150126 BQLILXVDYMZBIS-UHFFFAOYSA-N 458.513 7.857 0 40 JKAB biogenic Cc1cccc(CSc2nc3ccc(NC(=O)c4ccccc4Br)cc3s2)c1 2177986 USLBHXCHELISIP-UHFFFAOYSA-N 469.429 6.912 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C/c1cc(Br)ccc1OCc1ccccc1Cl 2180125 XYRFPLMTILOKIJ-DEDYPNTBSA-N 468.734 6.026 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)c(Cl)c3N2)cc1 2285139 IRLIFJGIXNVWMG-QZTJIDSGSA-N 478.902 5.478 0 40 JKAB COc1ccccc1NC(=O)c1c(N)n(Cc2ccc(Cl)cc2)c2nc3ccccc3nc12 2309618 NZIWOBHGXVXKIL-UHFFFAOYSA-N 457.921 5.129 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1C 2364191 AJIXIMRULOSAFU-UHFFFAOYSA-N 494.038 7.934 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCCc4ccccc4)n12)CC(C)(C)OC3 2374941 SMDBNUIVMSZCAR-UHFFFAOYSA-N 470.689 6.027 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2393363 LQEPYODGLQTGIZ-JOCHJYFZSA-N 460.555 5.713 0 40 JKAB CCCCc1nc2sc3c(SCC(=O)NCc4ccco4)nc(SC)nc3c2c2c1CCC2 2411342 BQRKRZMAQKMEBU-UHFFFAOYSA-N 498.699 5.794 0 40 JKAB CC(C)c1nc2sc3c(N4CCC(Cc5ccccc5)CC4)ncnc3c2c2c1COC(C)(C)C2 2419025 PICUHRPKFWEVAT-UHFFFAOYSA-N 486.685 6.673 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(Cc2ccccc2Cl)c2nc3ccccc3nc12 2423924 KURNIVAXHKMSAU-GOSISDBHSA-N 484.003 5.620 0 40 JKAB Cc1nc2c(ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCCC[C@@H]5C)cc4)sc32)s1 2481135 UYIJMLNICABNOC-ZDUSSCGKSA-N 486.644 5.030 0 40 JKAB Cc1cc(-c2csc(Nc3ccccc3C(F)(F)F)n2)c(C)n1Cc1ccccc1Cl 2623217 UMGZTZZKMKFROY-UHFFFAOYSA-N 461.940 7.693 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cc1OC 2627282 IPFMYCGHXZSITF-UHFFFAOYSA-N 469.950 5.232 0 40 JKAB COc1ccc(OCc2nnc(SC/C=C/c3ccccc3)n2-c2ccc(C)c(Cl)c2)cc1 2645184 CIQBOMALDAYJBW-RMKNXTFCSA-N 478.017 6.622 0 40 JKAB O=C(CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1-c1ccccc1)N1CCCCC1 2679533 JYKKPQKCGPWUBW-UHFFFAOYSA-N 496.057 5.872 0 40 JKAB Cc1c(NC(=O)c2sc3cc(OC(F)F)ccc3c2Cl)c(=O)n(-c2ccccc2)n1C 2791189 AHRHKAAPJODRCM-UHFFFAOYSA-N 463.893 5.206 0 40 JKAB CC(C)(C)c1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 2799951 GJDYJDDEAVVQAZ-UHFFFAOYSA-N 471.548 6.289 0 40 JKAB Cc1nn(-c2ccccc2)c2c1P(c1ccccc1)/C(=C1/N(C)c3ccccc3C1(C)C)C=N2 3174828 ANPCQVTVVIJONT-IMVLJIQESA-N 462.537 5.969 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(OCc3ccccc3)cc2)sc2c1CCCC2 3242419 PBGQQHYBWDGZQK-UHFFFAOYSA-N 465.571 5.400 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(F)c3)n2CCc2ccccc2)cc1 3259086 QYNFLHZGGCUNHB-UHFFFAOYSA-N 462.550 5.066 0 40 JKAB CCCOc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3N=C3N(c4ccccc4)N=NN32)cc1OC 3307933 PFEJIZAYRYFMFO-SANMLTNESA-N 493.571 6.173 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2cccc(Cl)c2)c1 3317113 FJZJVVGOTLMVQR-RTBURBONSA-N 469.054 6.086 0 40 JKAB CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3ccc(C(C)(C)C)cc3)N2C1=O 3636802 UNPAANWLFZRRLG-GGAORHGYSA-N 462.615 5.766 0 40 JKAB CC(C)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656195 XORODDSLCIHGQZ-VWLOTQADSA-N 471.484 5.530 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4ccccc4C)ncnc32)cc1 3660259 WGXUULUDJARRPM-UHFFFAOYSA-N 451.595 7.087 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2[C@@H]1C 3947453 WCGUUGGRBIKTOS-RSMXXALDSA-N 456.711 7.090 0 40 JKAB in-man C(=C\[C@H](Sc1ccccc1)c1ccccc1)\NNC1=NN=C(c2ccccc2)[C@@H](c2ccccc2)N1 5808965 HDKXFUMPAGMDHU-GBCDCPTMSA-N 489.648 6.233 0 40 JKAB CC[C@@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1 6110757 QLRKNNUKXCHFQH-GOSISDBHSA-N 460.603 6.305 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccc(F)cc4)sc3n2)cc1 6157064 DDOSGMGAAPENCE-UHFFFAOYSA-N 469.541 6.613 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2C)c(OCC)cc1NC(=O)C1=Cc2ccccc2OC1 8659541 XMEKEWDWZKUZQW-UHFFFAOYSA-N 472.541 5.459 0 40 JKAB aggregator Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(C(C)C)cc1 8666992 GPLHSLYYVYUIIU-MHZLTWQESA-N 492.689 5.679 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c1C 8671323 KLAZQONIONOFBK-UHFFFAOYSA-N 450.589 5.177 0 40 JKAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)c2ccc3c(c2)OCCO3)cc1 8686469 LHOGNGVYBQEXRM-XMMPIXPASA-N 478.614 5.126 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@@H](c3ccccc3)c3cccs3)nnc2N2CCCC2)cc1 8720431 ABVFGAOSWGADFC-DEOSSOPVSA-N 489.670 5.235 0 40 JKAB Brc1ccccc1-c1nnc(CSc2nnc(Cc3cccs3)n2C2CC2)o1 8728211 MUUGNYRGOMEZDD-UHFFFAOYSA-N 474.409 5.370 0 40 JKAB O=[S@@](Cc1cc(Oc2ccc(Cl)cc2)nc(-c2ccccc2)n1)c1ccc(Cl)cc1 8762864 BIZZWCXANJIREX-SSEXGKCCSA-N 455.366 6.551 0 40 JKAB COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2cccc4ccccc24)CCCC3)cc1 8768807 AIVYJWRQNWHISN-UHFFFAOYSA-N 470.594 6.222 0 40 JKAB CCn1cc(/C=C2\N=C(c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)c2ccccc21 8771508 MNWLLCFKRTVDHR-IMRQLAEWSA-N 458.565 6.015 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1 8773088 AHTBDFHCCSXSGJ-QQQJHJODSA-N 490.559 6.165 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 8831800 RYCNPQYKCRKQOC-ACCUITESSA-N 455.901 6.764 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)OCc1nnc(-c2ccccc2)o1 8883633 MPJJYJNWKZRJQA-DTQAZKPQSA-N 466.472 5.485 0 40 JKAB COc1c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc2c1Br 8900673 DSXIJXOBTSMVKV-UHFFFAOYSA-N 492.213 6.901 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1c(Cl)cccc1Cl 8914840 MSBVFUXMYIKKSU-VDKIKQQVSA-N 489.358 6.198 0 40 JKAB O=C(NCc1ccccc1)/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)NC(=O)c1ccccc1 8926016 UKQJUIIBKUHRHZ-XHLNEMQHSA-N 498.586 5.627 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1OCC 8987700 FOZQPUJSFRYBEF-QGZVFWFLSA-N 482.650 5.199 0 40 JKAB Cc1cccc(NC(=O)CNC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1C 9120725 WOQAMJODAPUBCM-UHFFFAOYSA-N 470.598 5.208 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc(Br)c1O 9233285 FULHUBMTNAKSJJ-GIDUJCDVSA-N 472.719 5.192 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1 9241725 GCDUCKRNNVVVQK-UHFFFAOYSA-N 453.542 6.196 0 40 JKAB CC1=CC(C)(C)N(C(=O)c2ccc(Cl)cc2)c2ccc(OC(=O)c3cccc(Cl)c3)cc21 9280189 ABHZYMFTBFGLPF-UHFFFAOYSA-N 466.364 7.055 0 40 JKAB Cc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@@H]4c2ccccc2)cc1 9281184 QEJONDJNNQJFSQ-DEOSSOPVSA-N 470.536 5.880 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)c(Cl)c3)n2-c2ccccc2)cc1 9309078 SRAABFIZXBDERO-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@@H]4C)c(Cl)c3N2)cc1OC 9310010 QHTNLADZSCJLBC-QEORTHHSSA-N 486.922 5.229 0 40 JKAB COc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)c1OC 9345084 BINZMMHSUCOSLR-AOYPEHQESA-N 498.608 5.886 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccc(C(C)C)cc1)N(C(=O)Nc1cccc(Cl)c1)CC2 9391346 YNTZSNINDYHSOO-VWLOTQADSA-N 495.019 6.691 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)C1(C)c3ccccc3C2(C)c2ccccc21 9425858 DPROWWOLCDAHMY-LGAXSRDJSA-N 465.549 5.033 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)c(C)n2-c2ccccc2Cl)c1C 9434781 CMPBGMYSUDOWIW-UHFFFAOYSA-N 462.018 6.849 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4s3)[C@H](c3ccc(C)cc3)C2)cc1 9443961 QIHAUOFXNNMFIW-QHCPKHFHSA-N 473.623 6.083 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4cccs4)nc13)O2 9446626 SFKABSGMWFMLNS-FQEVSTJZSA-N 497.971 5.681 0 40 JKAB Cc1ccccc1NC(=O)CSc1ncnc2c1sc1nc(C)c3c(c12)CC(C)(C)OC3 9462637 RGTMCFQXNFCIJH-UHFFFAOYSA-N 464.616 5.438 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc(C)cc1 9491049 ODBIPQXTHFPJSK-HSZRJFAPSA-N 472.614 5.208 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)o1 9512442 YWNBYJCWLIWJTE-UHFFFAOYSA-N 479.583 5.203 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)c3c(C)[nH]c4ccccc34)n2C[C@@H]2CCCO2)cc1 9579105 RYQGOBFETGBGPA-XLIONFOSSA-N 476.602 5.286 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 9703477 ZXSOVIUWFDSMHE-UHFFFAOYSA-N 478.504 5.053 0 40 JKAB O=C(CCCC(=O)Nc1ccc(OCCC2CCCCC2)cc1)NCCc1ccc(Cl)cc1 9850332 IMRDTTYISUWXPF-UHFFFAOYSA-N 471.041 6.157 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1C)S(=O)(=O)c1ccc(Cl)cc1 9891776 VKCWAHRLWMBMAR-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)([C@H](C)C(=O)c3ccc(Cl)cc3)c3cc(Br)ccc32)cc1 9948512 GEQTUAWKQBONJA-PUAOIOHZSA-N 498.804 5.664 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1OC 9972408 FZPHFDIZKZVTSC-WIJRQFRKSA-N 479.385 5.011 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N(C)c2ccccc2)cc1 10286162 PCGZNADCRRWKLZ-UHFFFAOYSA-N 470.594 5.667 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1 10338257 ILRSCMJHMFFADW-UHFFFAOYSA-N 490.556 5.837 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OCCCC)cc4)=NN32)cc1 12193457 BXQLXWVLPAGTMJ-XLJNKUFUSA-N 498.667 8.067 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 12195900 LUWKGAYHCNYDLQ-ATIYNZHBSA-N 464.949 5.998 0 40 JKAB CC(C)c1ccc(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12483534 HBGORMOXOCPQLB-MUUNZHRXSA-N 474.670 6.637 0 40 JKAB COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)NC3CCCC3)c3c(C)nn(-c4ccccc4)c3n2)cc1 12539365 YVYUKXWCGQBFCX-LJQANCHMSA-N 498.583 5.009 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c2ccccc21 12549395 ICGCHDQORSUFTM-UHFFFAOYSA-N 479.536 5.237 0 40 JKAB CCn1cc(C(=O)N(Cc2ccc(C(C)C)cc2)c2ccc(OC)cc2)c(=O)c2ccc(C)nc21 12569167 BRYVCUAACGPWAG-UHFFFAOYSA-N 469.585 5.704 0 40 JKAB COc1ccc(NC(=O)c2nnc(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)s2)cc1 12807777 FYVGRRAJTYGHHO-UHFFFAOYSA-N 499.621 6.148 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)[C@H]1CC(c2cccc(Br)c2)=NO1 12846251 PZSDDPMSDUXKHF-HXUWFJFHSA-N 487.785 5.096 0 40 JKAB COc1ccc(NC(=O)[C@@H]2CSc3c(sc(=O)n3-c3ccccc3)[C@H]2c2ccccc2)cc1 12861628 RMQSCOHWOLYJQI-YADHBBJMSA-N 474.607 5.400 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(OC)c2)cc1 13025528 GNQKPSQEJNUKLM-VWLOTQADSA-N 462.546 5.134 0 40 JKAB CN(Cc1c(F)cccc1Cl)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H]2CCCO2)c1=S 13072609 SSRNUKHDTPPLHS-QGZVFWFLSA-N 481.424 5.795 0 40 JKAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cccc(Oc3ccccc3)c2)c1 13110226 UTJUZPKCKDREJL-HXUWFJFHSA-N 484.577 5.871 0 40 JKAB C[C@H]1CCc2[nH]c3ccc(C(=O)NCCNc4ncc(C(F)(F)F)cc4Cl)cc3c2C1 13112176 LLOFPJINKUGHID-LBPRGKRZSA-N 450.892 5.202 0 40 JKAB COCCn1c(C)cc(C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@@H](C(C)(C)C)C3)c1C 13141986 CLIBGBWGYOLPNC-HXUWFJFHSA-N 476.617 5.490 0 40 JKAB Cc1cccc2c(=O)[nH]c(CSc3nnc(Cc4cccs4)n3C3CCCCC3)nc12 13163526 LIJGKCRIKIGNEW-UHFFFAOYSA-N 451.621 5.273 0 40 JKAB O=C([C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1ccccc1)N1CCCC1 13165325 HVIBLBHBSGEICB-JOCHJYFZSA-N 467.038 6.169 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1Cl)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494436 BEQRBXIARBKFHD-HSZRJFAPSA-N 493.055 5.693 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(C(C)=O)c2)cc1 13498035 RXYJNPQRNIRUFO-HHHXNRCGSA-N 490.625 5.335 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499625 GATAWKLDZOGZLS-RUZDIDTESA-N 486.664 5.820 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500631 XRPWNQMCCLYIJX-SANMLTNESA-N 470.621 5.013 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500952 HDWKAWWMADSSRS-HSZRJFAPSA-N 488.617 5.069 0 40 JKAB COc1cccc(CN(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 13502290 CJLFAAUVKZYHRM-SANMLTNESA-N 475.564 5.062 0 40 JKAB O=C1C[C@H](c2ccccc2O)Cc2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)ncc21 13519696 GPPDQQGQEJGRKH-XMMPIXPASA-N 490.607 5.007 0 40 JKAB Cc1nn2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)nnc2c1-c1cccc2ccccc12 13635675 CYIWMIXBSWEPHB-UHFFFAOYSA-N 461.447 5.832 0 40 JKAB CC[C@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716826 USXQIVMFTGBXLT-GOSISDBHSA-N 463.814 5.447 0 40 JKAB FC(F)(F)c1cc(C(F)(F)F)c2c(-c3ccccc3)nn(-c3nc4ccccc4s3)c2n1 13941727 DTOJFYUIYQJBDH-UHFFFAOYSA-N 464.394 6.735 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)c(Br)c1 13957840 PBLSQQXWOZYWEA-UHFFFAOYSA-N 472.383 5.186 0 40 JKAB O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 14080736 BOBVIQDFNICPIR-SANMLTNESA-N 499.586 5.270 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 14272923 MWSNQMOBCPQEIG-JLHYYAGUSA-N 458.341 6.862 0 40 JKAB COc1cc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)ccc1NC(=O)c1cccs1 14272992 GBGVQVKQRXWIOG-UHFFFAOYSA-N 451.331 5.577 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccc(Cl)cc1)c1ccccc1 15441312 ZATZNTKIFNZVAM-UHFFFAOYSA-N 496.444 7.431 0 40 JKAB COC(=O)c1ccc(COc2ccc(/C=C(\CC(=O)O)c3nc4ccccc4s3)cc2OC)cc1 15910717 UICRYFWFKPWZNZ-DEDYPNTBSA-N 489.549 5.686 0 40 JKAB COc1cccc(OC)c1C(=O)P(=O)(C[C@H](C)CC(C)(C)C)C(=O)c1c(OC)cccc1OC 16124881 LFOXEOLGJPJZAA-QGZVFWFLSA-N 490.533 6.137 0 40 JKAB CCOc1c(Br)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 16161832 MMKHHNDOACVCDJ-CNEDASOKSA-N 463.397 5.018 0 40 JKAB O=C(NCc1ccc(Cl)cc1)NC[C@@H]1CCC[C@@H](CNC(=O)NCc2ccc(Cl)cc2)C1 16401500 SJVPPZPQXUAIHW-WOJBJXKFSA-N 477.436 5.098 0 40 JKAB COc1cccc(-c2nc(CSc3nc4ccccc4c(=O)n3Cc3ccco3)c(C)o2)c1OC 16991640 IQPIWBHECRYOMF-UHFFFAOYSA-N 489.553 5.311 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)c1 17010632 HDOSGAQUTWTWNL-UHFFFAOYSA-N 482.609 5.831 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(Cl)cc1 17950675 UWLGEGGSZYIQSL-QHAWAJNXSA-N 473.743 5.698 0 40 JKAB CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 18069112 GXPWKMBLSASAPE-PFBJBMPXSA-N 486.568 5.234 0 40 JKAB C[C@@H]1Oc2ccc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)cc2N(C)C1=O 19796673 WMOSUYTVUIGYRV-KRWDZBQOSA-N 469.566 5.324 0 40 JKAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1 19856170 WQEZCPDGTQCWLO-UHFFFAOYSA-N 492.597 5.811 0 40 JKAB COc1ccc(CCC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC 20457752 KCOCIAAPEMAVRJ-UHFFFAOYSA-N 460.574 5.825 0 40 JKAB C[C@@H]1CCC[C@@H](NC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)[C@@H]1C 20645503 UQNBXSOAPDYHBE-STXHMFSFSA-N 456.011 5.315 0 40 JKAB CCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(Cl)cc3)nc2s1 20983234 KEMLRUFPIOMQJJ-UHFFFAOYSA-N 471.007 5.302 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1 21124574 AJNGWCSFRJADBD-UHFFFAOYSA-N 472.029 5.322 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)N1CCN(C/C=C/c3ccccc3)CC1)oc1ccccc12 22039280 YPFFGCVSAZEFHK-OGECGYFKSA-N 469.585 5.253 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 22579974 XGVPOTQUEVSRKL-UHFFFAOYSA-N 468.003 6.061 0 40 JKAB CCN1CCN([C@@H](c2ccccc2Cl)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 23292205 XREUTNJPJDDAMN-DEOSSOPVSA-N 468.066 5.998 0 40 JKAB O=c1cc(CSc2nnc(Nc3ccccc3Cl)s2)nc2sc3ccccc3n12 24757251 BNZLYORVSKBONF-UHFFFAOYSA-N 457.993 5.450 0 40 JKAB C[C@H]1CCCC[C@H]1OC(=O)Nc1ccc(Cc2ccc(NC(=O)O[C@@H]3CCCC[C@@H]3C)cc2)cc1 25692597 PZGLNYOOHRUUDU-YXVKNGOVSA-N 478.633 7.532 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)no2)cc1C 27582396 OXIQEVYETSLOKZ-UHFFFAOYSA-N 461.543 5.284 0 40 JKAB CCCN(c1ccc2sc(C(=O)NCCCOC(C)C)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209349 XHHLWGWRPSTZCK-UHFFFAOYSA-N 488.675 5.360 0 40 JKAB COc1ccc([C@H]2C[C@@H](NC(C)=O)[C@@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c32)cc1OC 28405367 CHSGFRVZGJDKHM-WHSBFGAESA-N 474.988 6.011 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 30758915 LLHIQWHVSBLZNN-MRXNPFEDSA-N 458.967 5.031 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)CCc3ccccc3)cc2Cl)cc1 30865538 GYTNUBHBHMKGTJ-GOSISDBHSA-N 456.995 5.200 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 32116667 SOAOLBLQZYLXHC-UHFFFAOYSA-N 498.358 5.098 0 40 JKAB Cc1cc(=O)c(C(=O)Nc2cccc(C3SCCCS3)c2)nn1-c1ccccc1Cl 32739504 HZRLBICRICXSFP-UHFFFAOYSA-N 458.008 5.315 0 40 JKAB COc1ccc(-c2nc(CS[C@H](C)C(=O)NCc3ccccc3Cl)cs2)c(OC)c1 32779166 LOKPLJMQCJWYDU-CQSZACIVSA-N 463.024 5.419 0 40 JKAB CCN(CC)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc(Cl)c3)nc2c1 33077904 DWWPKFRNLJERMH-UHFFFAOYSA-N 496.007 5.953 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(NCc1ccccc1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 34387967 IHRMUTXAWUQZGN-MHDIBBDZSA-N 463.643 7.839 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1C 34889991 AQUMKEAPJINTNO-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB O=C(COc1ccccc1Cl)Nc1nc(-c2ccccc2)c(NC(=O)c2ccccc2)s1 35671778 BZAJMVWVNJIXSI-UHFFFAOYSA-N 463.946 5.733 0 40 JKAB O=C1C[C@@]2(C(=O)Nc3c(Cl)cccc32)c2sc(C(=O)O)c(-c3ccc(Cl)cc3)c2N1 36360082 AOTQKLHXECJONF-NRFANRHFSA-N 459.310 5.001 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c3c(C)noc3n2)cc1 36614145 SKXIXFWTBPTLTN-UHFFFAOYSA-N 476.964 5.131 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1c1cccc(Cl)c1 39556204 LSIYXAMXBVAFIL-WSDLNYQXSA-N 462.336 6.094 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 44847770 JOYOGGMWDOVUOM-QHCPKHFHSA-N 496.991 5.126 0 40 JKAB Cc1ccc([C@@H](NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c2ccccc2)cc1 44946851 SWVSKSDCNYLSBK-MHZLTWQESA-N 464.631 5.064 0 40 JKAB O=c1[nH]c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(-c3cccc(Cl)c3)csc12 48988984 DLOCONNDHCYNPJ-UHFFFAOYSA-N 457.386 5.285 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)c(C)c2)cc1 57312912 HASBWCHVZCADRB-UHFFFAOYSA-N 482.387 5.214 0 40 JKAB Cc1nc(-c2ccccc2)sc1COC(=O)[C@H](NC(=O)c1ccccc1Br)C(C)C 65609368 VDUFCPOAENTLFV-HXUWFJFHSA-N 487.419 5.379 0 40 JKAB O=c1c2sccc2nc(SCc2ccc(Br)cc2)n1Cc1ccc(F)cc1 71327576 FKKOQDMHICUYBJ-UHFFFAOYSA-N 461.381 5.700 0 40 JKAB CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1C(=O)OCc1ccccc1 72215281 SEKWYZCTOVIYQE-OFNKIYASSA-N 467.610 6.485 0 40 JKAB COc1ccc([C@@H](CC(=O)NCc2ccc(OC)c(OC)c2)c2c[nH]c3cccc(OC)c23)cc1 85877608 WDTUYDZYDLSYMQ-OAQYLSRUSA-N 474.557 5.041 0 40 JKAB biogenic CCc1ccc(N2C(=S)N[C@@H](c3ccc(Cl)cc3)C(c3nc(-c4ccccc4)no3)=C2C)cc1 98212153 QRZYDROKJINPSK-DEOSSOPVSA-N 487.028 6.819 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 103031986 BSUDOZZKUSJKRF-MXHNKVEKSA-N 481.445 5.278 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1 106971911 SHXBOHPMAHZKGR-UHFFFAOYSA-N 471.211 7.890 0 40 JKAB CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5C[C@@H](C)C[C@H](C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918230 LLKWFOGYGSHBRH-PBHFVVPOSA-N 497.764 6.680 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118923187 CACJBZFPYKHUDV-HUYBVNGUSA-N 455.815 8.962 0 40 JKAB Nc1c(C(=O)Nc2ccc(C(F)(F)F)cn2)sc2nc3c(cc12)C[C@@H](c1ccccc1)CC3 215707935 ZOBOBNDXEXJUST-AWEZNQCLSA-N 468.504 5.817 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 222789523 OXYNJRBHGYSDIT-QHCPKHFHSA-N 485.411 5.067 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccc2c(c1)CCCC2 223017348 BHLDIFYPVICYBZ-AREMUKBSSA-N 450.047 7.392 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 223028413 JJPXDULGKOJRAF-HZPDHXFCSA-N 453.435 5.418 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1 223030127 XUSPTTDFYOWFNF-HXUWFJFHSA-N 489.454 5.087 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 223040914 TUKAUYGQARAIOT-BJKOFHAPSA-N 469.054 5.460 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Br)cc1 223097114 JTPAPBZXCFJHET-IBGZPJMESA-N 491.495 5.324 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223123371 IHFKRFYBUPTWJG-XMMPIXPASA-N 469.412 5.660 0 40 JKAB O=C(NCc1ccncc1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223423301 GMHTXVYFGVNVCB-NDEPHWFRSA-N 483.999 5.364 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccc(OC)cc2)o1 223447054 DACSMXXJSCYDPV-IZZNHLLZSA-N 499.592 5.310 0 40 JKAB COc1ccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 224049012 JNMORKVDZWEVQG-QGZVFWFLSA-N 493.044 5.197 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 224215913 NWQHSOPWJJPRMS-RPWUZVMVSA-N 455.539 5.525 0 40 JKAB COc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1COc1ccc(-c2ccccc2)cc1 224224807 SSJHQXLAZMWFCL-HXUWFJFHSA-N 471.984 7.086 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)ccc1C 224232795 HLXYGYKOHPQVGS-SANMLTNESA-N 493.047 5.502 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 224244738 PNEGODQRIAVSDI-VWLOTQADSA-N 499.438 5.539 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1C 224281610 ASUAPGURKQTENI-RPBOFIJWSA-N 469.566 5.834 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccccn2)N1c1ccc(Br)cc1 224484933 OFZIVJDIJQXLIY-YADHBBJMSA-N 476.403 5.207 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(C)cc2)o1 224562979 BEYFOYIFLFJHDV-JWQCQUIFSA-N 473.623 6.320 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224705993 VVECEFZTNYBMNW-QFIPXVFZSA-N 452.664 5.403 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224733652 QRQVLNXFWABXFO-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224868915 RZYYDEWAFXCVHH-MHZLTWQESA-N 477.048 5.664 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)ccc1Br 224925383 UJLQBRIEZRXHQM-NHCUHLMSSA-N 469.452 5.886 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224934031 RDBVJSFLGOVGNH-LJAQVGFWSA-N 486.656 5.797 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 224965052 GHBQHMVXYGWYDK-MHZLTWQESA-N 490.644 5.617 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccn3C)cc2Cl)CC1 224992995 IHEKAUHFBYQNST-DNQXCXABSA-N 466.054 5.487 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225160789 YIHFHEWXEVHYKQ-YADHBBJMSA-N 477.048 6.194 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1C 225165823 PMMAMLYVFAGJEQ-SVBPBHIXSA-N 499.615 5.845 0 40 JKAB COC(=O)c1cc2cc(NC(=S)NCCNc3ccnc4cc(Cl)ccc34)ccc2s1 225231239 GDOWGQHNAMDCNT-UHFFFAOYSA-N 471.007 5.288 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225275144 JLTDLVOGNPVMKR-IAGOWNOFSA-N 495.447 5.275 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1cccc(Cl)c1 225351737 LTTPDNCJKKUOOD-XMMPIXPASA-N 457.014 5.147 0 40 JKAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl 225380872 WTKCSONRGCVHMT-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(C)c(NS(=O)(=O)c4ccc(C)cc4)c3)s2)cc1 225449884 INIBBZZLDDLFEA-UHFFFAOYSA-N 478.599 5.183 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 225557711 ZVUNXRDPOMZCKK-RDGATRHJSA-N 454.680 5.567 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 225670577 NXFHSRYGLCQSEG-JPYJTQIMSA-N 495.516 6.506 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225744549 FFOHAZQVQKBYGL-CLOONOSVSA-N 491.503 6.772 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 226091667 OABQGEIOLALXTA-UHFFFAOYSA-N 497.820 6.565 0 40 JKAB CCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 231426450 PTCVKTGZAQEAID-UHFFFAOYSA-N 457.423 5.026 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@@H](C)[C@H]2C)c(C)n1CCC(C)C 245228413 WCIJOUVFVZHBQR-NYUJMHJJSA-N 493.717 6.833 0 40 JKAB C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(Cl)c1Cl)C[C@]2(C)NC(=O)Cc1ccc(Cl)cc1 257199710 AAOPWXGEGDWUQY-TWYUDVQMSA-N 480.863 7.031 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3CCC4(CC3)CO[C@H](Cc3cccc(F)c3)C4)CCOCC2)c1 257215798 CRSGWMPKYMSQRA-AREMUKBSSA-N 465.609 5.131 0 40 JKAB CC[C@]1(Cc2ccccc2)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3C[C@@H]21 257282576 OUIUHEZXKVMCOD-AVQDPAIZSA-N 479.617 5.879 0 40 JKAB CC1(C(=O)N2CCC[C@@H](c3cccc(Cc4ccc(F)cc4)n3)C2)CCN(C2CCCC2)CC1 257306396 SUECNICJUFMFBU-HSZRJFAPSA-N 463.641 5.562 0 40 JKAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2ccccc2Cl)CC1)N1CCCCC1 257316514 VFXGUGOXSMSSOY-UHFFFAOYSA-N 489.443 5.697 0 40 JKAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)c3ccc4ncccc4c3)C[C@H]21 257316927 VHPDVLRLMOCCHK-ACVDBWASSA-N 486.568 5.003 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)Nc1cccc(C)c1C 408547644 KOVJGDZYRBIAOB-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB COc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc(Br)c1OCc1ccc(C)cc1 408553208 MSVXTNRAPKZMMM-UHFFFAOYSA-N 495.200 6.904 0 40 JKAB Cc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1C(=O)NC1CCCCC1 408581686 ADKQZSHCTBWWOL-UHFFFAOYSA-N 462.615 5.125 0 40 JKAB CC(=O)Nc1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 408617200 IOJCAJCZFJZIEJ-UHFFFAOYSA-N 499.592 5.293 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(Sc3ccccc3)o2)C(=O)O)o1 408630823 BJLUQEIUZYSSNA-PDGQHHTCSA-N 486.958 6.361 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(Cl)cc3C)o2)sc(C)c1C 408637149 GAZACFXEAOPGHZ-UHFFFAOYSA-N 496.010 5.196 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)cc1 408638569 SBQYGIJFSXVOQJ-XUZZJYLKSA-N 493.559 6.108 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 408661751 CHTQYSDPFCXIGS-OPJGWUQDSA-N 481.589 5.498 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 408672352 VXJTYGPDFUMARP-UHFFFAOYSA-N 460.917 5.749 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(Cl)c3)n2)c(C)c1 408693781 DKPODCNVLVPSTO-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc4ccccc4c3)nn2-c2cc(Cl)ccc2C)c1 408699833 ZPBRVZIWKFTONZ-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703991 HXVQZJCQGPVBLR-RUZDIDTESA-N 495.000 5.543 0 40 JKAB Cc1ccc(C)c(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@H](c4ccccc4)[C@@H]3C2=O)c1 408732458 RTRMZGAVHFGPRX-LSUPZWPOSA-N 499.566 5.978 0 40 JKAB Cc1ccc2c(Cl)c(C3=N/C(=C/c4ccccc4OC(=O)/C=C/c4ccccc4)C(=O)O3)sc2c1 408848995 XPEKMPPPULLZIQ-VIQQRITCSA-N 499.975 6.826 0 40 JKAB CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 408876058 MLIHHCREJFMNAT-SXGWCWSVSA-N 487.202 6.391 0 40 JKAB CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Cl 408876616 MQOODNCXUKBUBE-SXGWCWSVSA-N 469.321 5.206 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc(I)c1OC(C)C 408902191 LPSOFYHOQGIVSE-GZTJUZNOSA-N 495.338 5.328 0 40 JKAB COc1ccc(/C=C(/C(=O)NCCSCc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1 408923110 AADUKCKJGQIPGM-PXLXIMEGSA-N 472.437 6.592 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCCC2)cc1 409003473 HGQHAXPSMCCHMI-UHFFFAOYSA-N 455.407 5.264 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 409003529 HXNMFBKFZXKVDC-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O 409019442 JEQBEPRNAJUYHI-SGEFVQMOSA-N 498.359 5.699 0 40 JKAB CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)N(C)C1=S 409036212 ARUPFSPYCKUZFH-PXNMLYILSA-N 486.218 5.365 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2ccccc2)c(C)c1 409061237 YJGWQNPTYZPVGZ-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB Cc1ccc(COc2ccc(/C=C3\NC(=O)N(C4CCCCC4)C3=O)cc2Br)cc1 409078993 JOIIYVPODFHEMO-STZFKDTASA-N 469.379 5.562 0 40 JKAB Cc1cc(I)ccc1NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1 409117757 OZJKXWMJHVXOBA-XMHGGMMESA-N 473.741 6.432 0 40 JKAB CCOc1cc(OCC)c(C[C@@H]2SC(=O)N(Cc3ccccc3)C2=O)cc1Br 409147429 WOSROHHDEDWNFO-IBGZPJMESA-N 464.381 5.053 0 40 JKAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)N2NC=NC2=N1 409180082 VLPSOYHWCLFOCK-JOCHJYFZSA-N 487.387 5.449 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C(=O)O1 409182532 MFORCUXHIYBFHX-MFKUBSTISA-N 469.924 6.425 0 40 JKAB O=C1S/C(=C/c2cccn2-c2cccc(Br)c2)C(=O)N1c1ccc(Cl)cc1 409192648 DFJCGPIVNPJCKU-LDADJPATSA-N 459.752 6.134 0 40 JKAB O=C1N/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C(=O)N1Cc1ccccc1 409197396 DMMLXTWZKNQRNP-FYJGNVAPSA-N 497.776 5.774 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 409208312 CBJNHLOBYMUWFO-XKZIYDEJSA-N 482.989 5.723 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 409239049 FVBCTYZTLSHSMT-SSDVNMTOSA-N 496.781 6.747 0 40 JKAB COC(=O)COc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccccc2)cc1 409328586 XYFWDWBNVDEAAB-LJAQVGFWSA-N 478.548 5.604 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)c1 409341149 CZQHAIMCCGKJAW-UHFFFAOYSA-N 471.380 5.338 0 40 JKAB Cn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1Cl 409341473 BFZDPTRBEZLEEW-UHFFFAOYSA-N 457.180 5.526 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1 409355663 DBSCNXPUWHADKQ-UHFFFAOYSA-N 481.792 6.402 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1 409362666 FZIRAGYIJPBHKJ-PFHZTYADSA-N 458.967 5.501 0 40 JKAB Cc1ccc(CSCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 409362750 SSIAXUABDWEZBV-UHFFFAOYSA-N 462.438 5.294 0 40 JKAB COc1ccccc1C(c1c(-c2ccc(C)cc2)n[nH]c1O)c1c(-c2ccc(C)cc2)n[nH]c1O 409373118 PVRIOGLQHFOGPG-UHFFFAOYSA-N 466.541 5.684 0 40 JKAB Cc1cccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 409411751 ZLDISWSFXUOUKK-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2C)cc1C 409412136 RXZKZMDMHABZIB-UHFFFAOYSA-N 470.594 6.332 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4ccccc4c3)nnc2-c2ccccc2O)c(C)c1 409412503 QGMCNSMPNSYPDO-UHFFFAOYSA-N 480.593 6.141 0 40 JKAB CCCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccccc3Cl)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264431 BVNCGRLWUBQVST-HTUUBCJYSA-N 460.954 5.526 0 40 JKAB Cc1cc(Nc2nc(C)c(C)s2)nc([C@@H]2CCCCN2C(=O)/C=C/c2csc(C)n2)n1 585290612 DQRHELUWRQEJJD-BLGFXRMMSA-N 454.625 5.134 0 40 JKAB C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21)c1ccc(C[C@@H]2CCCC2=O)cc1 604404141 CYQQZZORTQRXAJ-WURKDAPHSA-N 460.662 5.123 0 40 JKAB biogenic CCN1CCCCCCN(C(=O)c2cccc(C)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581999 HKKSYZDRITZNQO-VPUSJEBWSA-N 462.634 5.864 0 40 JKAB CCN1CCCCCN(C(=O)CCC2CCCC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583298 ODQDKNHJTZYLJF-MHZLTWQESA-N 490.688 6.122 0 40 JKAB COc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC2)sc2c1CC[C@H](C(C)(C)C)C2 644145 BQULUJPDYJNBND-KRWDZBQOSA-N 469.651 5.194 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)NCc4ccc(C(F)(F)F)cc4)sc3n2)cc1OC 661394 JYJQVNOVQNTPSM-UHFFFAOYSA-N 487.503 5.512 0 40 JKAB Cc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)OCC(C)C)ccc3c2=O)cc1 958113 YPSZNEGLOGXSKM-UHFFFAOYSA-N 450.409 5.491 0 40 JKAB Cc1oc2cc(OCc3ccc(Br)cc3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 1097545 MPLAYXUYEQZTBN-UHFFFAOYSA-N 479.326 5.881 0 40 JKAB biogenic Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(Cl)cc2)o1 1333611 DGZGLPKGFIHIIX-QHCPKHFHSA-N 456.995 5.679 0 40 JKAB Cc1ccccc1N(C(=O)c1cc2sccc2[nH]1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 1361225 GGPUZXRDPSQFLZ-SANMLTNESA-N 489.616 6.514 0 40 JKAB CCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccco4)ccc3c2=O)cc1 1448090 GVGWKIYOBOQSLH-UHFFFAOYSA-N 488.370 5.593 0 40 JKAB biogenic CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(C(C)(C)C)cc1 1945622 PIXLUSVIPIBXHP-UHFFFAOYSA-N 486.431 6.904 0 40 JKAB CCOc1ccc(-n2nc3c(SC(C)C)nnc(-c4ccccc4)c3c2-c2ccccc2)cc1 2181153 OCVFUDJIEQOYQW-UHFFFAOYSA-N 466.610 7.049 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 2182389 MAJCQNMKBVJEIA-MRXNPFEDSA-N 482.671 6.864 0 40 JKAB aggregator Cc1ccc(Cn2c(N)c(S(=O)(=O)c3cccc(Cl)c3)c3nc4ccccc4nc32)cc1 2221980 QHFOWCKTCDGXIL-UHFFFAOYSA-N 462.962 5.010 0 40 JKAB Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO 2321265 BOFLLLAYTWMABF-UHFFFAOYSA-N 497.020 5.051 0 40 JKAB CCc1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 2326159 VONKXXVPDFIDSU-AREMUKBSSA-N 487.983 6.114 0 40 JKAB COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)cc2C)cc1 2331981 OPJDULWNRQODLB-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB Cc1cccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC[C@@H]4CCCO4)c3)c3ccccc23)c1 2334650 ZMQHYDDFSOBHIQ-QFIPXVFZSA-N 488.613 5.115 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccc(Cl)cc2)cc1 2346294 UARJIDGUCIHATP-UHFFFAOYSA-N 493.032 6.156 0 40 JKAB COc1ccc([C@@H](Nc2ccccc2)[P@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1 2392312 WHERADOQGLYDQG-IPZQJPLYSA-N 478.573 6.825 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1-c1ccccc1)N(C)C 2659296 JQYPFAKMHCNAIB-SFHVURJKSA-N 497.974 5.683 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OC 2702761 ALLHOLWZNPNNLH-JOCHJYFZSA-N 476.554 5.577 0 40 JKAB Brc1ccc(-n2cc(-c3ccccc3)c3c(NC4CCCCCC4)ncnc32)cc1 2715048 XHELQNFSAGUAPK-UHFFFAOYSA-N 461.407 6.985 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3sc(C(=O)OC)c(C)c3C(=O)OC)c3ccccc3n2)cc1 2752641 YJAZVGVVVDQAFV-UHFFFAOYSA-N 488.565 5.660 0 40 JKAB CCCCCCN(C(=O)c1cncc(Br)c1)c1nnc(-c2ccc(Cl)cc2)s1 3276152 AIJYRTURHFHZOF-UHFFFAOYSA-N 479.831 6.243 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nc2ccccc2c1=O 3282393 LHCITCLUGNMBAZ-UHFFFAOYSA-N 467.497 5.026 0 40 JKAB CC[C@@H](C)n1c(SCC(=O)c2ccc(Br)s2)nc2sc3c(c2c1=O)CCCC3 3295989 YLXDTLGQTAXPPU-LLVKDONJSA-N 497.505 6.107 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)Nc1ccccc1Cl 3304969 QGEJMLPFTZEDRC-UHFFFAOYSA-N 460.342 5.075 0 40 JKAB O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1c(Cl)cccc1C(F)(F)F 3320509 VIOZDDACZOAVSI-UHFFFAOYSA-N 461.867 6.063 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)/C=C/c3c(C)nn(Cc4ccccc4)c3Cl)cc2)c1 3415295 BWUQGHVIMVWKCG-FOCLMDBBSA-N 457.961 6.646 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@H](C)Sc2nncn2-c2ccccc2)c(Br)c1 3417907 VMAPKNZIBAOAEO-LBPRGKRZSA-N 496.228 5.220 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4OC)cc3N2)cc1 3584100 FUBPKJDMIFTPLM-KXBFYZLASA-N 480.874 5.466 0 40 JKAB O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1cccc(-n2cccc2)c1 4124637 LUVHXORKSUFMAX-MUUNZHRXSA-N 470.956 5.181 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2OC(F)F)n2c(nc3ccccc32)N1 4786447 GZDOYIIQNSKNLT-XMMPIXPASA-N 474.511 6.182 0 40 JKAB CC(C)N1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O 8396169 LLQPVUBMXIIMSW-RGVLZGJSSA-N 453.951 5.378 0 40 JKAB O=C(c1cccc(Br)c1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 8431579 QSLMIHHIUOQVJE-VDDKRMBASA-N 471.398 6.886 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)n1C1CCCCC1 8724469 LANXYWUGTHSXSN-MSOLQXFVSA-N 482.625 5.956 0 40 JKAB O=C1N(c2ccccc2)C(=O)C2(Cc3ccc(Cl)cc3N3CCCCC[C@H]32)C(=O)N1c1ccccc1 8773699 RHXYTXBVPCIPGQ-VWLOTQADSA-N 499.998 5.832 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccc(C)cc2)CC1=O 8828151 JATHCVMLVLIOGU-OAQYLSRUSA-N 455.558 5.343 0 40 JKAB COc1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)c3)nc2c1 8832014 VAVTXUXKARVAMZ-SDNWHVSQSA-N 470.912 7.069 0 40 JKAB Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc2)c1C 8833752 ZXIJVYZYLNVQOP-UHFFFAOYSA-N 480.586 5.352 0 40 JKAB COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 8835453 SBDOATOBRUTHBU-UHFFFAOYSA-N 479.561 6.297 0 40 JKAB CCCCc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3cccc(OC)c3)n2)cc1 8851007 PKPDJKXVDSAXJO-UHFFFAOYSA-N 469.632 5.406 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2cccc(C)c2)CC1=O 8871377 SQWCZBRRXMSESX-OAQYLSRUSA-N 455.558 5.343 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 8898957 JZAXVHIEGVMHOR-UHFFFAOYSA-N 498.218 7.838 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)N(Cc1ccccc1)Cc1ccccc1 8900529 AVZFWVYMPSQKCA-UHFFFAOYSA-N 494.414 5.820 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3c(C)c(C)cc(C)c3C)c3cc(Cl)ccc32)cc1 8922746 JOLODBBKMOMVTK-MUUNZHRXSA-N 461.989 5.890 0 40 JKAB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1ccccc1Cl 9008561 HDVAXHLSCGTHJJ-UHFFFAOYSA-N 466.990 6.162 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(C(C)(C)C)cc1 9027534 BSCUIQDEWVONGS-UHFFFAOYSA-N 473.440 5.756 0 40 JKAB CCCCNC(=O)[C@H](C)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12 9095133 PHJJEFQOMLCZSY-MMTVBGGISA-N 465.597 5.993 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2cn(CC(=O)N3CCCCCC3)c3ccccc23)c(C)c1 9118411 VWRFQXZCPDHEHA-UHFFFAOYSA-N 463.647 5.700 0 40 JKAB CN(C(=O)[C@H]1SC(Nc2ccccc2)=C(C(=O)Nc2ccc(Cl)cc2)C1=N)c1ccccc1 9139565 RYKORBIPTVJGAG-QFIPXVFZSA-N 476.989 5.400 0 40 JKAB CCCCCCn1[nH]c(C)c(C(c2ccc(N(C)C)cc2)c2c(C)[nH]n(CCCCCC)c2=O)c1=O 9144808 XEIWDCMHVPMOSU-UHFFFAOYSA-N 495.712 5.690 0 40 JKAB CSc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 9209427 AHEDDYVQMSXYIR-MGPUTAFESA-N 486.387 5.002 0 40 JKAB O=C(O)c1ccc(COc2ccccc2/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1 9261218 KOABTJVTKJNNTP-WSDLNYQXSA-N 497.931 5.993 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4n3Cc3ccccc3)n2)cc1 9289636 RWCNPLWMXVWHJF-UHFFFAOYSA-N 486.622 5.948 0 40 JKAB COC(=O)N1CCc2c(sc(NC(=O)c3cccs3)c2-c2nc3ccccc3s2)C1 9325666 XPLBSEHJZZMJIX-UHFFFAOYSA-N 455.586 5.463 0 40 JKAB COc1cc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc(F)cc2)cc(OC)c1OC 9328044 JRPFHZWFJQVWNV-UHFFFAOYSA-N 465.502 5.346 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1c(C(=O)Nc2ccc(Cl)cc2)oc2ccccc12 9344736 TZBBDMGWEFPIHM-UHFFFAOYSA-N 480.951 7.187 0 40 JKAB Nc1ncc(Oc2ccccc2Br)c(-c2ccc(OCc3cccc(Cl)c3)cc2O)n1 9345505 HBMXYBZVVRYHFS-UHFFFAOYSA-N 498.764 6.219 0 40 JKAB biogenic O=C1C[C@@H](c2ccc(F)cc2)Cc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21 9345778 JULWQKFHEGPQGA-IBGZPJMESA-N 461.500 5.882 0 40 JKAB Cc1[nH]nc(-c2ccc(OCc3ccccc3F)cc2O)c1-c1ccc(Br)cc1 9409899 FVRKEACAUOJLFV-UHFFFAOYSA-N 453.311 6.238 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3Cl)n2C2CCCCC2)cc1 9507754 CTHWJCYZZMRXKP-UHFFFAOYSA-N 474.989 5.982 0 40 JKAB Cc1ccc(-n2nc(C)c(S(=O)(=O)c3ccccc3)c2OC(=O)[C@H](C)Oc2ccccc2)c(C)c1 9559088 GQWKWCXHKVKYLC-NRFANRHFSA-N 490.581 5.003 0 40 JKAB CC[C@H](c1nnc(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1Cc1ccccc1)N(C)C 9596510 SZACUSXZYHMXGG-XMSQKQJNSA-N 461.635 5.492 0 40 JKAB CCOc1ccc(-c2cc(C(=O)NCc3cccc(OC)c3)c3c(-c4ccccc4)n[nH]c3n2)cc1 9597366 POEULUSTLJEMTK-UHFFFAOYSA-N 478.552 5.629 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(c2c[nH]c3ccccc23)c2cc(Br)ccc21 9614515 WWSXDKIWIWALRK-MHZLTWQESA-N 489.413 6.145 0 40 JKAB COc1cc2c(cc1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)oc1ccccc12 9632848 SHZOPEYNSZXYHT-UHFFFAOYSA-N 464.543 5.022 0 40 JKAB COc1ccc(-c2nn3c(C(=S)Nc4ccccc4)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1 9638602 WAPRSJUZTFGMTD-UHFFFAOYSA-N 496.611 6.741 0 40 JKAB COCCCNC(=O)CSc1nc(-c2ccc(Cl)cc2)[nH]c1-c1ccc(Cl)cc1 9674172 CDVIGXGWQDBINV-UHFFFAOYSA-N 450.391 5.295 0 40 JKAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NC1CCCCCC1 9724593 RYJQSXHXBWUWCG-UHFFFAOYSA-N 455.407 5.028 0 40 JKAB C[C@@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)c1nnc(-c2ccccc2)o1 9780024 HKNTXSRSLWATFN-OAHLLOKOSA-N 452.971 5.424 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3nnc(-c4cccnc4)n3C3CC3)n2)cc1 9821630 YRQGPXUVHRAHJO-OAHLLOKOSA-N 476.631 5.480 0 40 JKAB Cc1cc(CSc2ccccc2C(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)no1 9870975 LTYZCFBCJCWTAO-UHFFFAOYSA-N 497.573 5.468 0 40 JKAB COc1cc2c(cc1NC(=O)c1ccccc1OCc1cn3ccccc3n1)oc1ccccc12 9909306 LVZOYJQHJGRFQU-UHFFFAOYSA-N 463.493 6.074 0 40 JKAB COc1ccc(OC)c(NC(=O)C(=O)c2c(-c3ccc(OC)c(Cl)c3)cc3ccccn23)c1 10119230 UNDLXJSZNHMSKB-UHFFFAOYSA-N 464.905 5.107 0 40 JKAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3ccc(C(C)C)cc3)nnc12 10144804 UNBJOEDKAVNINZ-IBGZPJMESA-N 497.624 5.585 0 40 JKAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)C)cc3)cc2)c1 10336238 AUYFSGIMSKOPIM-UHFFFAOYSA-N 482.602 5.199 0 40 JKAB COc1cccc2c1O[C@H](c1ccc(OCc3ccccc3)cc1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 12193324 YFNZKWYAWUMUAS-BHBYDHKZSA-N 496.994 7.170 0 40 JKAB CCOc1cccc2c1O[C@H](c1ccc(C(=O)OC)cc1)N1N=C(c3cccc(OC)c3)C[C@H]21 12195752 ZEYUXIUTLKEMRU-ZEQKJWHPSA-N 458.514 5.123 0 40 JKAB COc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)cc1F 12371128 LYQXLPFMOVMZOZ-WMMMYUQOSA-N 492.925 7.317 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCC34CC5CC(CC(C5)C3)C4)cc12 12541373 SXPSBPSQTCAYDZ-UHFFFAOYSA-N 468.066 6.444 0 40 JKAB Cc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1 12577461 UQVJMKQTLLQUKN-UHFFFAOYSA-N 456.586 5.149 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(Cl)c3)nnc2-c2ccccc2OC)cc1 12597064 ZKDUNVYBLSOYQM-MRXNPFEDSA-N 495.004 5.724 0 40 JKAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)CCCC(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 12658905 JXKPZJLFMOOKFI-FDDCHVKYSA-N 496.648 5.490 0 40 JKAB biogenic C[C@H](CCC[C@](C)(O)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 12659697 UUJFMJBANZOMSO-RZOMMOEVSA-N 464.734 7.640 0 40 JKAB biogenic COc1ccc(Cn2c(SCCCC(=O)c3ccc(F)cc3)nc3ccccc3c2=O)cc1OC 12732706 GBQFCQNYQSEHJF-UHFFFAOYSA-N 492.572 5.356 0 40 JKAB Cc1ccc(C(=O)N(CCN(Cc2cccs2)C(=O)c2ccc(C)cc2)Cc2cccs2)cc1 12954430 QGSTWUIALBSYQM-UHFFFAOYSA-N 488.678 6.411 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2ccc(C)cc2C)c1C 13388550 DLWCZELANMZJEM-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB COc1cc(OC)cc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 13498384 IJMLYZAWNHWPSC-SANMLTNESA-N 478.614 5.141 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C(=O)c3ccccc3Br)c3ccccc3C)cc2c1 13750188 JXWSHKRSRYCOOC-UHFFFAOYSA-N 461.359 5.754 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc1OC 13776179 VHJDTPIRQMMJNO-CLOONOSVSA-N 464.905 5.328 0 40 JKAB CCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1OC 13799849 ASFMQJXGOSAQHA-NDENLUEZSA-N 490.412 5.250 0 40 JKAB COc1ccc(Br)cc1-c1nc(-c2ccccc2)c(-c2ccc(-c3ccccc3)cc2)[nH]1 13810611 LSHAVDCVFBAASJ-UHFFFAOYSA-N 481.393 7.849 0 40 JKAB Cc1ccc(-c2nn(-c3nc(-c4ccccc4)cc(C(F)(F)F)n3)c(-c3ccc(C)cc3)c2C)cc1 13960578 FIYMBLPDYXZLOY-UHFFFAOYSA-N 484.525 7.607 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1 14270481 WEBXLOABRFOEED-UHFFFAOYSA-N 461.612 6.186 0 40 JKAB COc1ccc([C@@H]2CC(=O)Nc3sc4c(c32)CC[C@@H](C(C)(C)C)C4)cc1OCc1ccccc1F 15106494 WAHZXCYLGQNCQF-CTNGQTDRSA-N 493.644 7.100 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccc(C)cc1 15783654 OUKZHFXENBERIZ-DNQXCXABSA-N 482.609 5.347 0 40 JKAB O=C(O)c1ccc(CNCc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1 16401615 ZCJBSYDFGZYWPX-UHFFFAOYSA-N 450.749 6.214 0 40 JKAB c1ccc(-c2oc3ncn4nc(CSc5nc6ccccc6o5)nc4c3c2-c2ccccc2)cc1 16492410 AGIDCQJIVDKWKX-UHFFFAOYSA-N 475.533 6.638 0 40 JKAB COC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 16607921 ADOVWWNHLWCMAN-DEOSSOPVSA-N 462.962 5.434 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4ccccc4Cl)no3)nc3ccsc3c2=O)cc1 16843031 YLEPVNXSNXVDQP-UHFFFAOYSA-N 497.001 5.842 0 40 JKAB CCn1c(SCC(=O)N2CCCc3ccccc32)nc2c(-c3ccc(C)cc3)csc2c1=O 16846205 VYLMYEHLBLVEMT-UHFFFAOYSA-N 475.639 5.525 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)cc1 16945129 JRWWUNKSGTWRHJ-UHFFFAOYSA-N 458.518 5.538 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc(Br)cc1 17083457 HSGFWULPVZCMRL-QHCPKHFHSA-N 470.750 5.110 0 40 JKAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)c1 17208230 OSKOOOHFWMWSMQ-UHFFFAOYSA-N 469.364 5.245 0 40 JKAB Cc1sc2ncn(CC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)c(=O)c2c1-c1ccccc1 18962388 NEXKZENOHDSTFW-DEOSSOPVSA-N 489.597 5.540 0 40 JKAB Cc1cccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 19829000 ROQQNULQQICABD-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB COc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2C[C@H](C)O[C@@H](C)C2)cc1 19880225 GGOZONKTNSXQDC-RPPIVITFSA-N 464.631 5.824 0 40 JKAB CCc1c(C)sc2[nH]c(=S)n(-c3cnn(Cc4c(Cl)cccc4Cl)c3)c(=O)c12 20191589 IMBKCJBWXGPRKW-UHFFFAOYSA-N 451.404 5.532 0 40 JKAB COC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(C(C)(C)C)cc1 20293967 RCNNOBSFNMPDLB-GJJHYRHESA-N 469.603 5.493 0 40 JKAB COc1cc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccc(C)cc3)c2cc1OC 20382454 FZHPIXIAZVSRPC-UHFFFAOYSA-N 482.989 5.659 0 40 JKAB CCCc1cc(C(=O)N2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)cs1 20595806 BNNDNMBVNJGFGH-UHFFFAOYSA-N 467.443 5.820 0 40 JKAB COc1ccc(OCc2cccc(C(=O)Nc3ccc(-n4ccc(-c5cnn(C)c5C)n4)cc3)c2)cc1 20608111 IYNJVJGVUKLHPS-UHFFFAOYSA-N 493.567 5.421 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2Cl)CC1 21124367 DRMAHRKJVYYOTG-IZZDOVSWSA-N 460.405 5.340 0 40 JKAB COc1ccc([C@H](NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc2)cc1 22096022 FPXVBYSCHVBAKX-XMMPIXPASA-N 469.507 5.231 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1C 22537785 IZMIXGQEXFEWSP-HSZRJFAPSA-N 490.669 5.563 0 40 JKAB Cc1cc(NC(=O)c2ccc(CN3CCN(C/C=C/c4ccccc4)CC3)cc2)ccc1Cl 22918004 LZLMQRXLVITXNZ-VMPITWQZSA-N 460.021 5.732 0 40 JKAB COc1ccc(-c2nc(CSc3nnc([C@H](C)N(C)C)n3-c3ccc(F)cc3)cs2)cc1OC 23974762 YBAXXJJFTZQVKW-HNNXBMFYSA-N 499.637 5.462 0 40 JKAB CCCCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1 26580379 UHMZYXWSOJTWSZ-CPNJWEJPSA-N 487.596 6.663 0 40 JKAB Cc1ccc(Cn2c([C@@H]3CC(=O)N(c4ccccc4Br)C3)nc3ccccc32)cc1 27792799 NSEFSKLTBMBKFD-LJQANCHMSA-N 460.375 5.676 0 40 JKAB O=C(CCN1C(=O)c2ccccc2C1=O)N[C@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1 27828427 ALGTUIWNZMJOLF-MUUNZHRXSA-N 474.560 5.440 0 40 JKAB CC(=O)c1c(C)nn(C[C@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3cc(C)ccc32)c1C 28467346 TWSDAOLZFRTCHU-AREMUKBSSA-N 477.608 6.361 0 40 JKAB O=C(c1cc(-c2ccncc2)nc2ccccc12)N(Cc1ccc2c(c1)OCO2)C1CCCC1 32505639 OSITUNFRSDVSDN-UHFFFAOYSA-N 451.526 5.611 0 40 JKAB O=C(CSc1nncn1Cc1ccco1)c1ccc(-c2ccc(Br)cc2)cc1 32869306 LUFRVKAYOJFXJO-UHFFFAOYSA-N 454.349 5.324 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 33663853 HBSMCOKQTGWIJM-WEVVVXLNSA-N 489.403 5.254 0 40 JKAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1cc2c(C)nn(-c3ccc(Cl)cc3)c2s1 33742648 VMZVMGWPJXZHKE-GGAORHGYSA-N 477.033 5.805 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 34657410 UXMXXYVAAVNPAM-TXTKFYIRSA-N 467.631 6.227 0 40 JKAB O=C1N=C(O)/C(=C\c2cc(Br)ccc2OCc2cccc(F)c2)C(=O)N1Cc1ccco1 35352420 OZPFGCZLAHICGQ-YBFXNURJSA-N 499.292 5.263 0 40 JKAB Cn1cc(CN2CCC[C@H]2c2nc(-c3ccc(OC4CCCCC4)nc3)no2)c2ccccc21 35425536 WSDLNFRBHQMPKB-DEOSSOPVSA-N 457.578 5.672 0 40 JKAB biogenic,in-vitro COc1ccc(-c2cnc(SCC(=O)Nc3cc(C)on3)n2-c2ccc(Cl)cc2)cc1 44087537 CXZCNGXEWVAMSS-UHFFFAOYSA-N 454.939 5.229 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 44850238 GBDLGUKBONEFFX-HHHXNRCGSA-N 494.657 5.487 0 40 JKAB Cc1cccc(CSc2nnc3n(Cc4ccc(C(C)C)cc4)c(=O)c4sccc4n23)c1 45924553 RYFODUNGXLMAJT-UHFFFAOYSA-N 460.628 5.878 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 53298032 DMEMCCPBDSBSGG-UCQKPKSFSA-N 475.522 5.209 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@H](c2ccncc2)N2CCN(c3ccccc3)CC2)c1C 54105786 LIWXMSWBEUZVDB-MHZLTWQESA-N 482.653 5.924 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)c3cccs3)cccc2c1Cl 57315971 QEIJEKLRWBOQJS-UHFFFAOYSA-N 452.026 5.271 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)c(C)c1 57487805 KMOBSWKKHKVEMY-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 57688695 WMKJXCCMLNMUBB-UHFFFAOYSA-N 461.418 5.186 0 40 JKAB Cc1sc2[nH]c(CCC(=O)N[C@H](c3ccc(C(C)C)cc3)c3cccs3)nc(=O)c2c1C 58023002 AAZUBXPEXBGYSJ-HSZRJFAPSA-N 465.644 5.625 0 40 JKAB CCOc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OC)ccc1OCc1cccc(C)c1 59227838 GABLEWJWWDQOTG-SANMLTNESA-N 488.609 5.076 0 40 JKAB CN1CCN([P@](/C=C2\N(C)c3ccccc3C2(C)C)(=Nc2ccc(F)cc2)c2ccccc2)CC1 59347471 QCYRLUWFZOMGLO-CXCYEWJMSA-N 488.591 6.415 0 40 JKAB Cc1cccc(-n2c(SCC(=O)NCCc3ccc(Cl)cc3)nc3ccsc3c2=O)c1C 67217236 CJYFCAJZKOJJEG-UHFFFAOYSA-N 484.046 5.168 0 40 JKAB CC(C)N[P@]1(=O)C=C(c2ccc(Cl)cc2)c2c(c(C(C)(C)C)cc(Cl)c2C(C)(C)C)O1 80346581 PZKGCDABGOYQKM-HKBQPEDESA-N 480.416 8.561 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(Br)c3)C2)cc1 89632064 VJNBGNCVOPIOTJ-QFIPXVFZSA-N 455.377 5.298 0 40 JKAB CC1=C[C@@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCc4c(Cl)cccc4Cl)cc3)C(=O)[C@H]21 100390563 SGHNGZUXFDJZOI-MGTBRSBRSA-N 456.325 5.052 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)c(C)c1 101101395 HBQJJBSTVTVRNC-ZLNRFVROSA-N 477.358 5.117 0 40 JKAB CCCOc1cccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)c1 102860919 QPHKOJKUWWYELD-LJAQVGFWSA-N 480.608 7.582 0 40 JKAB CCCCOC(=O)c1ccc(N/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)cc1 103004752 FHZZHHUKZITDLX-LFVJCYFKSA-N 498.535 5.008 0 40 JKAB CC1(C)CC2=Nc3ccc(C(=O)c4ccccc4)cc3N[C@@H](c3ccccc3Cl)C2=C(O)C1 104087352 GDGKTRVJYNLDSK-SANMLTNESA-N 456.973 7.442 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1cccc(C)c1 106697204 CPLNHRCBEZIRHP-OYKKKHCWSA-N 463.530 5.958 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1 107467313 UKENGNMTXGKIDG-KTABXRIESA-N 460.980 6.163 0 40 JKAB CCCCCCc1csc([Sn](CCCC)(CCCC)CCCC)c1 196810247 GGWHJTJHSJIICG-UHFFFAOYSA-N 457.356 7.927 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1Cc1ccc(F)cc1 214255732 XZSJFKSIRHEMLK-LPYMAVHISA-N 453.922 6.295 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3ccccc3OCC(=O)Nc3ccccc3)C2=O)c1 214521434 QDSOTIGSMNYZPK-HZHRSRAPSA-N 458.539 5.249 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1 222400661 YJSCQNQNWZNVRD-GYHMKYFYSA-N 489.997 5.036 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 222479476 KUHIIVACYSRGFY-AREMUKBSSA-N 486.999 5.258 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222715475 QKFUOAWQORTIOK-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 222774590 LEFCXIKSLLKOII-VWLOTQADSA-N 483.439 5.539 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc2c(c1)CCCC2 222906538 JHSAWIICAJDDTA-ACSYHNTCSA-N 470.638 5.831 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c(C)c1 222942215 VDDWIZIGYCNKHM-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1C1CCCCC1 223086796 CFNXHYHSHAWPBC-PKTZIBPZSA-N 459.644 5.787 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223411920 UFHPFKIGXXHPKQ-SVBPBHIXSA-N 483.641 5.125 0 40 JKAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223701019 RICIQBSCLNFWAK-SFTDATJTSA-N 474.007 5.015 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc2c3c(cccc13)CC2)c1cc(C(F)(F)F)ccc1Cl 223711398 ATZYRKBMJMTMOZ-UHFFFAOYSA-N 482.911 5.015 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 223723192 PYBNFXDUXQLMFR-SANMLTNESA-N 497.466 5.929 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2C)cc1 224085680 MWQVXMURYXBBRP-UHFFFAOYSA-N 471.582 5.342 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)ccc1NC(=O)C(C)C 224086889 PXJMSBRKUBBBDP-ZEQRLZLVSA-N 475.662 5.718 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1C 224283442 FOWYBWMJDADITE-UIOOFZCWSA-N 474.029 7.097 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 224333177 HLZLUAAMXXKILV-KAYWLYCHSA-N 458.675 6.745 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 224375792 UYLQBPYUVOJIQR-IZZNHLLZSA-N 456.590 6.312 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 224488367 LURAFOCBUAJQHG-OAQYLSRUSA-N 481.395 5.378 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1COc1ccccc1C(C)(C)C 224516531 ZVYYANIBTCQYAT-JOCHJYFZSA-N 459.630 6.713 0 40 JKAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 224539147 AIEGCJWIHSJUDN-UHFFFAOYSA-N 454.401 5.830 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 224565167 BUNJOVPRDRONJH-QHCPKHFHSA-N 477.432 5.411 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224624660 OIFKJERZTUNRHU-ZEQRLZLVSA-N 471.538 5.011 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1 224667069 KSCWDYFYVLBOQP-RRPNLBNLSA-N 468.626 6.315 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225052219 OSZHBYDDANQBIB-KAYWLYCHSA-N 483.641 5.356 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225303220 WFHHLYIJRGVBAK-DEOSSOPVSA-N 477.476 6.383 0 40 JKAB S=C(NCCSCc1ccc(Cl)c(Cl)c1)Nc1ccc(CSc2ccccc2)cc1 225345153 OVVFCZPJPNIOKP-UHFFFAOYSA-N 493.550 7.506 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)cc(C)c1C 225345369 GTDYMGQAXJOBNG-SANMLTNESA-N 480.649 5.256 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 225495842 JSSDJGOWNFTMEH-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(Cl)cc1 225523848 RXYBJUHPFMHEGU-XMMPIXPASA-N 467.034 5.127 0 40 JKAB Cc1cccc(-c2noc(CSc3nc4ccccc4c(=O)n3CCc3ccccc3)n2)c1 225530407 GVSKOPWTTBXQHP-UHFFFAOYSA-N 454.555 5.290 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 225539099 HPJZGSIXJKJIFU-NDEPHWFRSA-N 470.657 5.611 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 225720934 JQHIHUMYGCJYHM-VGSWGCGISA-N 465.421 5.403 0 40 JKAB O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 225721334 KKSVUTDNCWPNHV-UHFFFAOYSA-N 461.433 5.070 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 225746606 MWQBKASFQSIITN-AOMKIAJQSA-N 499.479 6.088 0 40 JKAB CCc1ccccc1N(CC(=O)NCc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 225804508 IWGVKNJSRIFQRM-UHFFFAOYSA-N 490.547 5.088 0 40 JKAB CCN(c1ccc2sc(C(=O)N3CCOc4ccccc43)cc2c1)S(=O)(=O)c1ccc(C)cc1 225853049 XBLGSGSBIJSOFJ-UHFFFAOYSA-N 492.622 5.464 0 40 JKAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(Oc2ccccc2)cc(Oc2ccccc2)n1 226015485 VDVFGCAGBIVOHC-UHFFFAOYSA-N 486.553 5.319 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(Br)c2nc(N)sc2c1 226312335 QPBHHWLOZNFVJD-ZETCQYMHSA-N 461.168 5.354 0 40 JKAB CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2)C[C@@H]1Oc1ccccc1 257199709 AAOPRQYTLRAXQW-UPVQGACJSA-N 464.528 5.109 0 40 JKAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCCN2C(=O)CCCN2CCCCCC2)n1 257202880 ANUJUOWGBCAYFZ-QFIPXVFZSA-N 456.034 5.089 0 40 JKAB Cc1nc2ccccc2n1CCC(=O)N1CCC2(CC1)CO[C@@H]1c3ccccc3OC(C)(C)[C@H]1C2 257230550 GCVHUPHHMOELNM-WXVAWEFUSA-N 473.617 5.292 0 40 JKAB COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)C3(c4cc(C)cc(C)c4)CCOCC3)n2)c1 257232182 GJSZVHLEEGDHRZ-SANMLTNESA-N 471.601 5.181 0 40 JKAB COc1ccc(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)cc1OCc1ccccn1 257254221 KCFUQURBAFYDNW-UHFFFAOYSA-N 467.569 5.312 0 40 JKAB CC1(C(=O)N2CCC[C@H](Cc3cccc4ncccc34)CC2)CCN(C(=O)c2ccccc2)CC1 257265013 LWXOJWHWGXYWKN-QHCPKHFHSA-N 469.629 5.349 0 40 JKAB C[C@]1(C2CCN(C(=O)c3ccccc3-c3ccccc3C(=O)O)CC2)CN(Cc2ccccc2)C(=O)O1 257341353 ZJYZVEVGGZBDMY-SSEXGKCCSA-N 498.579 5.315 0 40 JKAB COc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc(Br)c1OCc1ccc(C)cc1 408553813 PREALHXGSCLKDQ-UHFFFAOYSA-N 494.307 6.616 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1NC(=O)c1ccccc1C 408561437 SLJKLSJZNPDIGR-UHFFFAOYSA-N 488.565 5.849 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1 408562842 FQUWXHYPRFSVJN-UHFFFAOYSA-N 480.995 6.382 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1c(Cl)cccc1Cl 408597382 YQUIWESFMNERNO-UHFFFAOYSA-N 487.412 6.068 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 408664058 JABPHHIZRAVTGC-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2cc(Cl)ccc2C)c1 408693626 BDKUSWXPVNREHJ-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccccc1-n1nc(C(=O)OCC(=O)c2ccccc2)nc1-c1ccc(Br)cc1 408699370 WMDPPAZUHVOGRC-UHFFFAOYSA-N 476.330 5.045 0 40 JKAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 408702782 OJJYBQJZRYKICS-UHFFFAOYSA-N 490.931 5.040 0 40 JKAB CC(C)c1cc(I)ccc1NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 408739156 YOHSQDQXKDPLJG-HXUWFJFHSA-N 492.357 5.154 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(Cl)cc2)c1 408970392 HDRJZILSSABYNO-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccc2ccccc2c1 409077325 DQMMTXYFIXTIMS-UQQQWYQISA-N 486.637 6.208 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)c(C)c2)c1 409100062 UPNSCWVGENHZEY-UHFFFAOYSA-N 456.615 5.823 0 40 JKAB COc1cc(CNc2cccc(C)c2)cc(Br)c1OCc1ccc(Cl)cc1Cl 409117070 KNPAOWXZAHDPRV-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C)cc1 409143568 HFDIREKAJZYJBS-VWLOTQADSA-N 496.028 6.433 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(Br)cc2CNc2ccc(Cl)cc2)c1 409178358 GTMKAJJIPVUTKF-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1c1ccc(Cl)cc1 409189532 HNSUOJAQQNNPNK-SRZZPIQSSA-N 490.795 7.467 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409233524 KXQADFUYFFFCLF-LPYMAVHISA-N 462.933 5.329 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cc2cc(Br)ccc2o1 409354170 ZKJLWZUABCOFIA-UHFFFAOYSA-N 491.798 5.858 0 40 JKAB COc1ccc(C(c2c(-c3ccc(C)cc3)n[nH]c2O)c2c(-c3ccc(C)cc3)n[nH]c2O)c(OC)c1 409368321 XXNXUPJZDDHADL-UHFFFAOYSA-N 496.567 5.692 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1cccc3cccnc13)c1cn(CCC(C)C)c3cccc(c13)N2 524731056 ISHWMEZJXHNQQJ-RUZDIDTESA-N 464.569 5.436 0 40 JKAB biogenic O=C(CC[C@@H]1CCCO1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582180 UFGLEPFRHCEXGQ-SVBPBHIXSA-N 470.613 5.590 0 40 JKAB CC(C)Oc1ccc(CN2CCCCCOc3ccc(C(=O)O)cc3Cc3cccc(c3)C2)cc1 643582986 CPOZDRZSYWOHGV-UHFFFAOYSA-N 473.613 6.328 0 40 JKAB C[C@H]1CC[C@@]2(C)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]5CC[C@@]43C)[C@H]2[C@@H]1C 1529382521 NBGQZFQREPIKMG-OTHUENQXSA-N 456.711 7.090 0 40 JKAB CCOC(=O)c1ccn(C(=O)OC(C)(C)C)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 1772715294 QHHLYATUKSSPAE-UHFFFAOYSA-N 454.520 5.125 0 40 JKAB COc1ccc(-c2cc(C(=O)N(CC(=O)O)Cc3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc1 2037872593 RQNQOHWJBVVNLH-UHFFFAOYSA-N 495.362 5.944 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(Cl)ccc2OCC(=O)O)cc1-c1cccc(F)c1 2037872740 ISESYUBVNLQALP-UHFFFAOYSA-N 466.896 5.530 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3ccc(Cl)c(F)c3)CCCC[C@H]12 2037980963 OVSRQJOWMZKILV-JWQCQUIFSA-N 475.004 5.164 0 40 JKAB O=C(COc1ccccc1)Nc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)sc2c1 624624 LLVSAMSIBRDVQH-UHFFFAOYSA-N 468.987 5.942 0 40 JKAB O=C(CSc1nc2ccccc2[nH]1)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccc(F)cc1 642534 BPDWSJSVGMYAKB-NLFFAJNJSA-N 456.546 5.344 0 40 JKAB Cc1coc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3cc(Cl)ccc3n2)c1 678366 SFHVKSOTLJKQKS-UHFFFAOYSA-N 484.733 6.259 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(OC)c(OC)c1 779477 FCLWANZRIGGYRU-QHCPKHFHSA-N 461.558 5.393 0 40 JKAB biogenic Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1C 875239 KWUDUBUUBDACLY-UHFFFAOYSA-N 489.572 5.412 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)C(=O)Nc1cccc2ccccc12 915754 CBLRPBQCUKXSMK-KRWDZBQOSA-N 470.554 5.565 0 40 JKAB Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1 925263 WIZHOLREYIQFHA-UHFFFAOYSA-N 465.529 5.197 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2cccc(C(F)(F)F)c2)cc1 1094386 OTCSMAQYBIVURC-UHFFFAOYSA-N 468.541 5.048 0 40 JKAB O=C(CCc1ccccc1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CCCCC2)cs1 1366522 RKAGUDVOVMFYBF-UHFFFAOYSA-N 459.615 5.851 0 40 JKAB COc1cc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)cc(OC)c1 1376499 FBJZPYYEUNYEHB-UHFFFAOYSA-N 497.646 5.089 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(F)c(Cl)c2)cc1 1380178 UFKFVYKOKHOQKC-QHCPKHFHSA-N 454.929 5.827 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3OC)[n+](C)c(-c3ccc(OC)cc3OC)c2)cc1 1564268 VUNQXBLKTMMWKG-UHFFFAOYSA-N 472.561 5.555 0 40 JKAB COc1cc(NC(=O)c2ccc(C(=O)Nc3cc(OC)cc4cccnc34)cc2)c2ncccc2c1 1703251 KAHWQVGLOOIBAW-UHFFFAOYSA-N 478.508 5.305 0 40 JKAB CSc1nnc2c(n1)O[C@H](c1c(F)cccc1Cl)N(C(=O)c1ccccc1)c1ccccc1-2 2113974 QOLVCRBFQSOWHA-HSZRJFAPSA-N 478.936 5.791 0 40 JKAB CCCc1cc2c3c(c(=O)oc2cc1OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CCC3 2124482 UUOHAELASRHNHO-QHCPKHFHSA-N 491.584 5.276 0 40 JKAB biogenic CCCCn1c(NS(=O)(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c2nc3ccccc3nc21 2307752 DDBBTBYYNVHAHR-UHFFFAOYSA-N 486.981 5.016 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4ccccc4)nc(SCCc4ccccc4)c23)CO1 2335175 YNARUQIMNDHBMC-UHFFFAOYSA-N 478.708 7.170 0 40 JKAB O=C(CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3)N1CCCCC1 2369859 QDNSHCMTTXJXLO-UHFFFAOYSA-N 460.628 5.500 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(OC(C)C)cc2)n1 2402938 GGVLRECSTSRFTB-HXUWFJFHSA-N 466.946 5.748 0 40 JKAB CCCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1 2408053 OQGYGPQFSHAPRL-UHFFFAOYSA-N 490.585 5.440 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 2421383 CPZBOTHCHFFESA-LJQANCHMSA-N 497.370 5.551 0 40 JKAB CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2c(Cl)cccc2Cl)o1 2449546 UGUZGHCJWXEZOI-AWEZNQCLSA-N 464.440 5.988 0 40 JKAB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1CCc1ccccc1F 2452308 VEEXQTABBQOESU-UHFFFAOYSA-N 457.553 5.169 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1)c1cccs1 2629420 MDEOSCVHZCKDSJ-SFHVURJKSA-N 498.630 5.011 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCN(c3cccc(Cl)c3)CC2)cc1 2698988 WJFKUQYJWCCTIE-UHFFFAOYSA-N 478.017 5.356 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccs2)n2ncnc2N3)cc1OC 2707313 IRLIXTTZDHBROJ-LOSJGSFVSA-N 472.570 5.615 0 40 JKAB Cc1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)c1C 3012278 DTBWFPGQGOYLAD-OXJNMPFZSA-N 458.440 5.141 0 40 JKAB Cc1cccc(C(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)c4cccc(C)c4)cc3)cc2)c1 3144220 RJQGWDKDLJXGCK-UHFFFAOYSA-N 464.561 7.068 0 40 JKAB Cc1ccc(N[P@]2(=O)/C(=C3\N(C)c4ccccc4C3(C)C)C=NN2c2ccccc2)cc1C 3184907 HLZVQCZZFBVQSE-QSUHCIRCSA-N 456.530 7.054 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 3302733 VDNYSLFHORPANN-UHFFFAOYSA-N 489.000 6.573 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)N(C(C)C)C(C)C)c12 3331769 AHWGJDCKRDKFOJ-UHFFFAOYSA-N 470.573 5.198 0 40 JKAB Fc1ccc(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1Cl 3365867 FMENGRZNJRCEOE-UHFFFAOYSA-N 476.429 7.662 0 40 JKAB COc1cc(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)ccc1OCc1c(C)noc1C 3373551 ACEHIMUZSDMNOF-UHFFFAOYSA-N 471.485 5.533 0 40 JKAB CCCOc1ccccc1OCC(=O)N(Cc1ccccc1)c1nc2ccc([C@@H](C)CC)cc2s1 3444462 JACCBNXOYZUTES-NRFANRHFSA-N 488.653 7.211 0 40 JKAB S=c1[nH]nc(CCCCc2n[nH]c(=S)n2-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 3620577 FDYAQTZPDDVWDT-UHFFFAOYSA-N 477.446 6.045 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)N(C(=O)Oc2ccccc2)c2ccc3oc(=O)sc3c2)c1C 3654075 SABZWVQRDVLHJR-UHFFFAOYSA-N 483.567 5.482 0 40 JKAB COc1cc2ccnc(C3(OC(=O)c4ccccc4)CCN(CCc4ccccc4)CC3)c2cc1OC 5438172 INLBPYHEYZNBGW-UHFFFAOYSA-N 496.607 5.643 0 40 JKAB Cc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2cc1C 6194959 AQMDXAXGJGWDIE-AFMDSPMNSA-N 468.605 5.177 0 40 JKAB Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)N[C@H]2CCCC[C@H]2C)cc1 6280028 HKGBGQZVDIBMTP-UTKZUKDTSA-N 496.706 5.062 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2CC(=O)N(C)c2ccccc2)C1 8382421 RQDJIOCECKXVJH-MAMSTCBXSA-N 463.662 6.550 0 40 JKAB biogenic,in-vitro Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 8384417 DOXVNSIUUPAGTN-UHFFFAOYSA-N 479.337 5.109 0 40 JKAB CC(C)c1ccc(C2OCC3(CCCC4(COC(c5ccc(C(C)C)cc5)OC4)C3=O)CO2)cc1 8432991 BSTPYWBHMMBRQU-UHFFFAOYSA-N 478.629 6.450 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)cc1 8443714 QVEHPAFRIYTRIS-UHFFFAOYSA-N 454.526 6.120 0 40 JKAB O=C(c1cccnc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 8444301 DREAZDBEZRPZSW-HWFUFWNBSA-N 462.380 6.825 0 40 JKAB CSc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)n1 8612017 OSLLJZQZZPCQEN-UHFFFAOYSA-N 458.326 5.735 0 40 JKAB Clc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 8717721 HWWKXTHNOXPQQY-QFIPXVFZSA-N 450.007 5.937 0 40 JKAB COc1ccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 8755809 JMCKKPRURIVLJD-HXUWFJFHSA-N 490.003 6.078 0 40 JKAB Cc1ccc(-c2onc3ccc([C@H]4Oc5ccccc5[C@@H]5CC(c6ccc(Cl)cc6)=NN54)cc23)cc1 8763755 OCOLTDIOZUGZFZ-BHBYDHKZSA-N 491.978 7.699 0 40 JKAB CCN1CCN(c2ccc(NC(=O)COc3c(Cl)c(C)c(Cl)c(C)c3Cl)cc2)CC1 8832663 BLMAKDHWWMIVEZ-UHFFFAOYSA-N 470.828 5.423 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Br)cc3O)nc2c1 8833331 ZJNGPDCLEBJHNK-UHFFFAOYSA-N 496.386 5.707 0 40 JKAB Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccccc1I 8989996 SZQLPDPYKXNMGG-UHFFFAOYSA-N 470.335 6.129 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1 9101667 GVJQIHVDFWXOSL-OAHLLOKOSA-N 485.009 5.759 0 40 JKAB O=C(Nc1cc(F)ccc1F)c1cn(Cc2cccc(F)c2)nc1OCc1cccc(F)c1 9101866 FDYJUSNPSXCNNZ-UHFFFAOYSA-N 455.411 5.319 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3cccc(Cl)c3)nc(SCc3ccccc3F)c1C2 9116454 LFAFCMWNTAVQGB-UHFFFAOYSA-N 479.964 6.121 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC 9159732 HJXSGAXHQFLDEJ-AREMUKBSSA-N 484.552 5.824 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 9308975 WFFLJQKJYHWQAY-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB CCCn1c(NCc2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)nc2ccccc21 9356901 ADVGPKYFKIUDMC-WJOKGBTCSA-N 485.635 7.414 0 40 JKAB CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)n1Cc1ccccc1)N(C)C 9375646 XPSZYWZSXOZIBU-LVXARBLLSA-N 499.684 6.125 0 40 JKAB FC(F)(F)c1ccc(Sc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)nc1 9438895 JSCCEPPZRDHPTK-GOSISDBHSA-N 456.449 5.345 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)[C@@H]1COC(C)(C)O1 9494609 RFBPCRPOQNGDCR-PHRYQCGJSA-N 488.646 6.604 0 40 JKAB C[C@H]1CCC[C@H]2CCCN(C(=O)c3cc4nc5c(c(C(F)(F)F)n4n3)CCc3ccccc3-5)[C@H]12 9556236 QWOOILJBKHEBRB-WSZRMNBISA-N 468.523 5.555 0 40 JKAB Cc1ccc(C2=NC3(CCC(C)CC3)N=C2SCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 9599363 MKSRFXDICUGUAX-UHFFFAOYSA-N 474.457 6.781 0 40 JKAB O=C(CSCCOc1ccc(Br)cc1)Nc1ccc(Cl)cc1C(F)(F)F 9614222 PSXHZRQHZAKDCQ-UHFFFAOYSA-N 468.722 5.872 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 9715504 PGKHYTBXJXRABD-SFHVURJKSA-N 495.601 5.256 0 40 JKAB CCS(=O)(=O)n1nc(NCc2cccc3ccccc23)nc1NCc1cccc2ccccc12 9948728 WRVBYKYJHONGOD-UHFFFAOYSA-N 471.586 5.007 0 40 JKAB CCc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sc3ccccc3c21 9959461 WNWSLZBOZDNOHR-UHFFFAOYSA-N 489.984 5.222 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21 9969573 PJKLNMWELBVSMD-SFHVURJKSA-N 495.501 5.663 0 40 JKAB O=c1oc2ccc(Cc3ccccc3)cc2cc1-c1cc2cc(Cc3ccccc3)ccc2oc1=O 9972857 MWHZEYYMVSUKMT-UHFFFAOYSA-N 470.524 6.748 0 40 JKAB CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)c3cccc4ccccc34)nnc12 10058335 MHUILDFVNOLBQK-UHFFFAOYSA-N 456.571 5.219 0 40 JKAB CCCCCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(CCCC(=O)O)oc2cc1O 11867621 SEPNGHIIHRYCBG-UHFFFAOYSA-N 462.546 5.582 0 40 JKAB biogenic COC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)sc2c1CC[C@H](C)C2 11903205 XVJVFTDEKMHYMX-ZDUSSCGKSA-N 494.642 5.203 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2n1C1CCCCC1)NC1=NN(c2ccccc2)CC1 12376689 CJYNQIUFZSIXSF-UHFFFAOYSA-N 468.026 5.627 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCc1ccccc1Cl 12401082 BAUCCWWGXHWRGN-HAHDFKILSA-N 475.972 6.570 0 40 JKAB Cn1c(Cc2ccc(Cl)cc2)nnc1SCc1csc(C23CC4CC(CC(C4)C2)C3)n1 12427828 MMGMEUMJMFESOB-UHFFFAOYSA-N 471.095 6.276 0 40 JKAB COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)NC3CCCC3)c3c(C)nn(-c4ccccc4)c3n2)cc1 12539362 YVYUKXWCGQBFCX-IBGZPJMESA-N 498.583 5.009 0 40 JKAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1OC 12546648 PNCCNKANOQYTBW-FPYGCLRLSA-N 497.613 5.070 0 40 JKAB O=C(c1cc(-c2cccc3ccccc23)nc2ccccc12)N1CCN(Cc2ccccc2)CC1 12563476 VBARXLFWWAMRMN-UHFFFAOYSA-N 457.577 6.013 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2sc3cc(F)ccc3c2Cl)c1 12565957 CMVFCKFNWUINGU-UHFFFAOYSA-N 492.881 7.217 0 40 JKAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(Cc2nc(-c3ccccc3C)no2)CC1 12854456 KCWCBYNJBKFKGS-HSZRJFAPSA-N 451.542 5.133 0 40 JKAB CCCN(CC(=O)Nc1ccccc1C)C(=O)CSc1ncc(C(F)(F)F)cc1Cl 13031355 KFUYJTCJTXGOSW-UHFFFAOYSA-N 459.921 5.032 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)COc3ccc(Cl)cc3C)c2)c1 13098084 CHNXNEPOGXJBFC-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(F)c2F)ccc1Cl 13114985 RTZXERVQYAXAEG-UHFFFAOYSA-N 489.302 5.488 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 13125972 OCMCUNREMZHARR-UHFFFAOYSA-N 487.984 5.523 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4Cl)=NN32)c(C(=O)O)c1OC 13551801 PJOCDTPEPTZTAT-CYFREDJKSA-N 464.905 5.298 0 40 JKAB CCOc1ccc2nc(Cl)c(CN(CCc3ccc(Cl)cc3)C(=O)C3CCC3)cc2c1 13562026 WYWROVWDDMXQTA-UHFFFAOYSA-N 457.401 6.312 0 40 JKAB CCS(=O)(=O)N1CCc2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 13610322 BYRQGFJOTUBOTB-UHFFFAOYSA-N 456.951 5.097 0 40 JKAB CC(C)n1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nc2cc(Cl)ccc2c1=O 14092671 MADINLOPKQBPPS-UHFFFAOYSA-N 471.026 5.352 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl 14272148 LZFYWAVRAZPVMV-UHFFFAOYSA-N 463.320 6.972 0 40 JKAB C[C@@H](Sc1nc2ccccc2n1CCc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 14357409 WDPYXRPKTNIMJA-OAQYLSRUSA-N 486.641 5.235 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1oc2ccccc2c1CSC1CCCCC1 14359688 QHALHNWSLLEXMI-UHFFFAOYSA-N 499.720 8.719 0 40 JKAB COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2cccc(Oc3ccc(Cl)cc3)c2)cc1 15911636 CKBBRAROTOQMHY-QHCPKHFHSA-N 463.921 5.408 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(CC)C4)N2)ccc1OC(=O)c1cccs1 15947168 BWHKWWNPGCSAEM-OAQYLSRUSA-N 483.615 5.234 0 40 JKAB Cc1cc2nc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)oc2cc1C 16346774 LCWDKYWSJZREDR-ZRDIBKRKSA-N 482.967 7.985 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccccc2)cc1 17197533 GVRHUEMPEFJHOH-KAYWLYCHSA-N 484.577 5.011 0 40 JKAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CCC(Cc2ccccc2)CC1 20239807 SPEAXZLWLWWYRU-LJAQVGFWSA-N 470.638 5.556 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)cc3)nc2c1 20353290 NRVNEBNCOYVVEN-HNNXBMFYSA-N 494.016 6.797 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)cc3n2)cc1 20610164 GFFYDBPLXSBXIW-DTQAZKPQSA-N 452.489 6.034 0 40 JKAB Cc1oc(-c2ccccc2)nc1CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1 21657963 BJMRDOQTYHLRGY-UHFFFAOYSA-N 457.555 6.514 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2s1 22716682 DONGHAJPXFAQKG-FMIVXFBMSA-N 479.989 6.909 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 22755749 PJDPTTCYOKTACL-WYMLVPIESA-N 496.032 6.564 0 40 JKAB O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(F)cc1 27019618 OTXKZXYJMBIUPA-FXDWHETJSA-N 498.341 5.528 0 40 JKAB Clc1ccc(-c2nnc3sc(/C=C/c4cn(-c5ccccc5)nc4-c4ccccc4)nn23)cc1 27025630 MKOFOALQWYXBRS-DTQAZKPQSA-N 480.984 6.529 0 40 JKAB Cc1cccc(CSc2ncc(Sc3ccc(Cl)cc3)c(C(=O)Nc3ccccc3F)n2)c1 28293092 LRBCYDUZYYRWSD-UHFFFAOYSA-N 496.032 7.273 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3nc(CN4CCC[C@H](C)C4)cs3)c3c(C)noc3n2)c(C)o1 28847827 TXBAQONBYDKYEX-ZDUSSCGKSA-N 465.579 5.349 0 40 JKAB CCCCn1nnc(NCc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)n1 32617087 JCDRDIJARHSSTD-UHFFFAOYSA-N 480.794 5.089 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C 33652834 WVQODUOOUZOIFD-IBGZPJMESA-N 497.879 6.678 0 40 JKAB CCN(CC)CCC[C@@H](C)Nc1nc(/C=C/c2ccc(Cl)cc2Cl)nc2ccccc12 33707579 AEZGQJCNTNWZDV-FDPSAONLSA-N 457.449 7.029 0 40 JKAB COc1cccc(Cn2cnc3c4cc(F)ccc4n(Cc4ccc(F)cc4Cl)c3c2=O)c1 35400474 YWOCWHLOJYXZDV-UHFFFAOYSA-N 465.887 5.388 0 40 JKAB O=C1C(O)=C(c2ccccc2)[C@H](c2cccc(Br)c2)N1Cc1ccc2c(c1)OCO2 35481394 MFQRZVDPSNHAQM-QFIPXVFZSA-N 464.315 5.231 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2cc3cc(F)ccc3[nH]2)cs1 40059649 TZELLDXUGPBVLZ-UHFFFAOYSA-N 477.439 5.824 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)NC(=S)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 41091630 UTQBYEWCYGCDNI-OAHLLOKOSA-N 485.631 5.233 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1ccc(OC(F)F)cc1)N1CCCC1 44088254 QFDRGZQDVWYMTO-UHFFFAOYSA-N 498.382 6.162 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 44847779 OOLGRQBAXMTTAU-DEOSSOPVSA-N 490.600 5.089 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NCc5ccc(Cl)cc5)C4)nc23)cc1 49421292 JOVFKCHJUHNQGI-IBGZPJMESA-N 493.032 5.146 0 40 JKAB COc1ccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(Cl)cc4)c3)cc2)cc1 49421854 MZUWRJVLOGBMOJ-UHFFFAOYSA-N 474.948 5.027 0 40 JKAB Cc1ccc(-n2nc3cc(C)c(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3n2)cc1 57313245 WJYZMNAZJIZZOR-UHFFFAOYSA-N 479.378 5.596 0 40 JKAB CCN1CCN(c2c(Cl)cccc2NC(=O)C(C)(C)Oc2ccc(Br)cc2)CC1 57335684 UDBMRLKMZGFTGL-UHFFFAOYSA-N 480.834 5.041 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(Cc2ccc(OC)cc2OC)CO4)cc1 61997734 VXJHJYXJJNOIOQ-UHFFFAOYSA-N 473.525 5.146 0 40 JKAB biogenic CCOc1ccc(-c2nnc(-c3ccc(OCC)c(Br)c3)o2)cc1Br 73634440 GCZGQNLYMNPVLQ-UHFFFAOYSA-N 468.145 5.726 0 40 JKAB O=C(OC(Cl)(Cl)C(Cl)(Cl)Cl)OC(Cl)(Cl)C(Cl)(Cl)Cl 82028103 WUYDAYYOCNESEL-UHFFFAOYSA-N 462.582 6.143 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(O)=C2[C@@H]1c1ccc(C)cc1 100425949 ITCRTGRDPHHZKY-JHOBJCJYSA-N 450.582 7.264 0 40 JKAB CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 101360967 FVNNIZBJYDGJKY-UWHLTILDSA-N 469.368 5.124 0 40 JKAB CN1C(=S)S[C@@H](c2ccc(Br)cc2)N(C)[C@@H]1c1ccc(Br)cc1 103188620 RYLZKTYONBXSTH-HOTGVXAUSA-N 472.271 5.804 0 40 JKAB BrC1(Br)[C@H]2C[C@@]34CCCC[C@]3(C[C@@H]21)C4(Br)Br 104038848 POTPGOCQLWBNLK-AATLWQCWSA-N 477.860 5.559 0 40 JKAB COC(=O)c1ccc([C@H]2C3=C(O)C[C@@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 104082953 NWKWMMKIBJZEKK-IADCTJSHSA-N 480.564 6.352 0 40 JKAB Cc1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl)c1 104241645 IARODTSBDSDKLW-QTGCHDBNSA-N 477.986 5.096 0 40 JKAB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=O)N(CCOc4ccc(C)cc4)C3=O)c2c1 106781849 MOYXBOYLPOLFLK-UQQQWYQISA-N 477.582 6.061 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1cccc(C)c1C 107652192 OKXMJSNMOZPVDD-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB CCCC[Sn](CCCC)(CCCC)c1cccc2oc(-c3ccccc3)cc12 196077128 JBHYEUHHBAKTRB-UHFFFAOYSA-N 483.284 8.156 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2ccc(C)cc2)cc1 222763262 OATBZUCBOYYWLC-UHFFFAOYSA-N 490.650 5.382 0 40 JKAB C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 222769413 RGARQFAZVCKBFJ-SFHVURJKSA-N 455.385 5.270 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222780245 AXUPXQUJDQXXCG-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 223025459 AKQVZIXADIKNMT-SFHVURJKSA-N 459.428 5.059 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223034075 HBJWFZYUJOPIJM-SANMLTNESA-N 494.632 5.476 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223269459 GEWPFMFEEDKPEM-VWLOTQADSA-N 483.439 5.621 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 223313358 OFEWEWFBBKMOSN-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 223400441 CSCGTCWMGBOKOY-BJKOFHAPSA-N 455.539 5.213 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 223441089 HDRTUGYOUNUSLV-FTJBHMTQSA-N 499.592 5.530 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 223498498 JTHDRCFAZHHJAH-XMMPIXPASA-N 487.402 5.451 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 223780695 NOKVPOALCKHOJW-OAQYLSRUSA-N 495.845 5.205 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 223797654 ZNGFIBVKBMVCFV-UHFFFAOYSA-N 494.657 5.031 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 223906631 UFGQWONIWSVSBD-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1cc(C)cc(C)c1C 224284148 UTMQHRZVCKZNCL-UHFFFAOYSA-N 472.629 5.779 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 224317649 JMVZNQPXNPMKPZ-KRWDZBQOSA-N 467.462 5.665 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)C 224328185 BSPVNJSBKZJQEI-HHHXNRCGSA-N 490.619 5.494 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224584963 ZDAWPNCVINULNR-MHZLTWQESA-N 458.602 5.161 0 40 JKAB CC(C)(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1 224633042 JSQWHZZQWIIZBZ-FTJBHMTQSA-N 468.626 6.608 0 40 JKAB Cc1cccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224706829 XFKHNELKSIKIKA-HXUWFJFHSA-N 473.082 5.997 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1CN(C)S(=O)(=O)c1ccccc1 224769145 LGARQGKGJONIGS-UHFFFAOYSA-N 479.385 5.075 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)c1ccccc1Oc1ccccc1 224914329 XNQXBABHBVPRDZ-UHFFFAOYSA-N 490.625 5.675 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225133694 YBQXHHBRXRFWHU-MHZLTWQESA-N 493.047 5.446 0 40 JKAB CCOc1ccc(Nc2cc(C)nc(NC(=S)N[C@H](CC(=O)O)c3ccc(Cl)cc3)n2)cc1 225226981 LKIWODDQMDFUGL-LJQANCHMSA-N 485.997 5.083 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2ccco2)N1c1ccc(OC2CCCC2)cc1 225366625 UQYRJCXAAORWCZ-KAYWLYCHSA-N 484.625 6.023 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1F 225489137 QGCIXEYLBXTZHK-SANMLTNESA-N 464.556 5.064 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 225511002 BKGRNSSNFXMDLL-ATIYNZHBSA-N 450.667 5.947 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1cccc2ccccc12 225569883 HRHBKSISGYGFKM-GDLZYMKVSA-N 464.609 5.467 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 225690144 PZBQFYKWZBCQFD-OPAMFIHVSA-N 499.479 6.088 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(F)c(F)c1 225710737 PKYWVIPGYVUKBM-UHFFFAOYSA-N 476.570 5.301 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 225743860 MNAVCLXSQYNYLO-WZONZLPQSA-N 463.449 5.875 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 225751252 AXHBCOMMZSAKGB-WZONZLPQSA-N 477.070 5.304 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)C3CCN(Cc4ccc(Br)cc4)CC3)s2)cc1 225808780 NTVXQTKGBZOKFX-UHFFFAOYSA-N 471.424 5.127 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 225873532 ASLADKVSIIADDO-INIZCTEOSA-N 493.412 5.075 0 40 JKAB Cc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1 225999300 LDAOOSCOAHYZFY-UHFFFAOYSA-N 469.010 5.266 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C(C)C)cc1Cl 240122521 WBIRONKGRAMCNF-UHFFFAOYSA-N 482.993 5.365 0 40 JKAB CCc1nccn1-c1ccc(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)cn1 257238470 HLCQUZQYGVDZTC-FQEVSTJZSA-N 475.980 5.082 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3CCC4(CC3)C[C@H](Cc3ccccc3)N(C)C4=O)CCCC2)c1 257265129 LXKRTDXUUDLJAG-SANMLTNESA-N 458.646 5.197 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@@H](c4cccc(Cc5ccccc5F)n4)C3)CCOCC2)c1 257268536 MMDROLKBNVCZDB-XMMPIXPASA-N 472.604 5.574 0 40 JKAB Cc1cccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccc(C(C)C)cc2)O3)c1 257277128 NWOCNJSCKHTBCE-JGCGQSQUSA-N 499.651 5.753 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 408576444 YADFNSQBFNGMCA-NTCAYCPXSA-N 499.979 6.935 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)N[C@@H](C)c2ccccc2)c1 408580031 PPYWFCNJLSRSEE-SFHVURJKSA-N 488.975 5.111 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccc(Cl)cc2)cc1 408580046 PRCXHCWHUSSPSM-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C2CCCCC2)cc1 408586251 AVENKKQEXADVSK-UHFFFAOYSA-N 478.614 5.749 0 40 JKAB CC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 408621015 KSFFMTOTDFQDCG-UHFFFAOYSA-N 476.476 5.270 0 40 JKAB Cc1nnc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)C(=O)O)o1 408632110 ZOWDPBBNEHKTAE-IDUWFGFVSA-N 471.749 6.135 0 40 JKAB O=C(O)/C(=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1)Sc1nc2ccccc2o1 408634821 VCXNBJVFQAYRPZ-MTJSOVHGSA-N 472.349 6.931 0 40 JKAB O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccc(-c2ccccc2)cc1 408668688 DTCCGTIPQSMIIZ-RAWLKHAVSA-N 484.555 5.184 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccccc4)cc3)C(=O)[C@H]2C1 408681930 JTBOQFUNTJEIPI-UPVQGACJSA-N 452.510 5.577 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)cc1 408693936 CHFDOMWGHHDLCO-UHFFFAOYSA-N 485.005 5.064 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 408700169 ZFJIQGUPOBYKDS-UHFFFAOYSA-N 478.166 6.800 0 40 JKAB O=C(CSCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408927602 YDMPDHRHPLYULC-UHFFFAOYSA-N 481.426 5.666 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 409003651 TZXFYRFAJWQJCX-AREMUKBSSA-N 476.532 6.288 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)c(C)c1 409097625 NLFLNHMZYPKTPJ-UHFFFAOYSA-N 466.969 6.074 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccc(Cl)cc2)cc1C 409106440 NFCPZAXQTBOGND-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB Cc1cccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)c1 409118001 SAROQRDSPHMKMG-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(C)cc4)o3)C2=O)c1 409157551 VGCFDEIAIOXWIJ-MOSHPQCFSA-N 496.635 6.136 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OC(C)C 409169638 QMMZZUPEYKKRRJ-ODLFYWEKSA-N 462.365 5.481 0 40 JKAB Cc1ccc(COc2c(Br)cc(Br)cc2CNc2ccc(F)cc2)cc1 409198798 FLDWRVWWCCPMLP-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3\N=C(c4ccc(C)c(Cl)c4)OC3=O)cc2OC)cc1 409204806 JQDBJJQGQYWGAY-MTJSOVHGSA-N 477.900 5.229 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)cc1 409268037 YYNSDHFATPAFJY-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(-c4ccccc4)cc3)N2[C@@H]1c1ccccc1OCC 409336383 OOBNMPWAPZJIIF-MUUNZHRXSA-N 496.632 7.048 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1CC 409356832 HQSGBOZYXFQBHB-UHFFFAOYSA-N 495.432 5.622 0 40 JKAB CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(Cl)c1OCc1ccccc1 409393657 RXAFSTAHBHUPJI-OYKKKHCWSA-N 491.012 5.705 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C(C)C)ccc2Cl)c(C)c1 409409564 ICMZJSXVSXZQBJ-UHFFFAOYSA-N 471.022 6.442 0 40 JKAB CCCOc1ccc2c(c1)[C@H]1O[C@@H](CCc3ccc(OCC)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264832 PXIWLXLHZVGSSS-JAYJDBRPSA-N 468.590 5.825 0 40 JKAB COc1ccc(-c2ccc(C(=O)O)c(COc3ccc(C)cc3)n2)c(OCc2ccccc2)c1 585265788 ROOVDBQWZSJDNV-UHFFFAOYSA-N 455.510 5.922 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCCn4cc(C)cn4)cc3)CC2)c1 585273779 QTEHLDXSGGYEQH-NDEPHWFRSA-N 498.067 5.418 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)c2noc(C)c2COc2ccc(F)cc2)Cc2ccccc21 643553356 NXPCZBIHFNEYIH-UHFFFAOYSA-N 493.579 5.661 0 40 JKAB Brc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc(Br)c2)cc1 1505456492 GEEOQAWQJOABNL-IFMALSPDSA-N 484.191 6.454 0 40 JKAB Cc1ccccc1[C@@H](c1ccccc1P(C(C)(C)C)C(C)(C)C)N(C)[S@](=O)C(C)(C)C 1857795222 WHNCIJDFMHBRLU-QXNWPYRLSA-N 459.680 7.183 0 40 JKAB O=C(Nc1c(-c2ccccc2)nc2c(Br)cc(Br)cn12)c1ccco1 624154 ILHXPJFAOSYIFE-UHFFFAOYSA-N 461.113 5.372 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)n2-c2ccccc2)c1 887056 XZMXVUFAVQKWDX-UHFFFAOYSA-N 457.603 5.535 0 40 JKAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccccc3)n2-c2cccc(Cl)c2)n1 907138 CEZUJXXOMRBWFS-UHFFFAOYSA-N 497.049 5.351 0 40 JKAB COc1ccc(-n2c(CNc3ccccc3Cl)nnc2SCC(=O)Nc2cccc(C)c2)cc1 917365 LZFNMOIHWWTGJX-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(C)cc3C)n2)cc1OC 919955 FCSSDZOZVBEKSJ-UHFFFAOYSA-N 477.508 5.527 0 40 JKAB CC[C@@H]1CCCCN1C(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 920039 IIPMCYCUEDAMHG-OAHLLOKOSA-N 467.513 5.164 0 40 JKAB COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2cccc(F)c2)cc1 1331702 NJDLVNQWJLAKMG-MHZLTWQESA-N 488.584 5.529 0 40 JKAB CCOc1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)c1 1332052 LDCJSRWBLHRUFO-VWLOTQADSA-N 488.494 5.180 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)Nc3ccccc3Cl)cc2c1 1353178 JTLFIITTYSDLRO-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB Clc1ccc(SCc2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)cc1 2049840 IBVLRPUJFRLXBI-UHFFFAOYSA-N 485.827 6.871 0 40 JKAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4c(C)n(C)c5ccc(OC)cc45)ccc23)cc1 2095997 OKRSMZVWOGYACK-UHFFFAOYSA-N 483.520 5.539 0 40 JKAB biogenic CC1(C)Cc2nc3nc(SCc4c(Cl)cccc4Cl)n(-c4ccccc4)c(=O)c3cc2CO1 2193661 RVDDCOGCURFNBW-UHFFFAOYSA-N 498.435 6.231 0 40 JKAB CCCCn1c(SCc2cccc(C)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2234894 QSLHJAUWBRTCTE-UHFFFAOYSA-N 458.671 7.069 0 40 JKAB C[C@H]1C[C@@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)c2ccccc2N1C(=O)c1ccc(F)cc1 2254907 IGRQUOCCXFOJLT-WTYVLRPYSA-N 482.530 6.792 0 40 JKAB S=C(NCc1ccccc1)c1c(-c2ccccc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 2328520 UCVCGQWMVWADAB-UHFFFAOYSA-N 496.079 7.530 0 40 JKAB CC1(C)Cc2nc3nc(SCc4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c3cc2CO1 2373648 VVRCYSJNDMHPNC-UHFFFAOYSA-N 463.990 5.578 0 40 JKAB CC(C)Sc1nc2sc3c(c2c2nnc(SCCCc4ccccc4)n12)CCCC3 2402605 QJHMMRIHGYCZHO-UHFFFAOYSA-N 454.690 6.443 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1Cl 2414611 SHLLYVAKTUUENM-UHFFFAOYSA-N 459.358 5.789 0 40 JKAB CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccc(Cl)cc1 2450403 UTVWQXIOMNOYLG-UHFFFAOYSA-N 487.757 5.390 0 40 JKAB CCCn1nc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2F)c2ccccc2c1=O 2651568 XFXGPUNDFVSGMK-UHFFFAOYSA-N 463.896 5.082 0 40 JKAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(OC)c2)cc1 2717641 YBHOQLPJXZGELE-DEOSSOPVSA-N 494.613 5.096 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)cc1OC)Nc1ccccc1-2 2743095 MEXNWVFEPLVBCY-QFIPXVFZSA-N 468.579 5.350 0 40 JKAB O=C(/C=C/c1cccs1)Nc1ccc(Oc2ccc(NC(=O)/C=C/c3cccs3)cc2)cc1 2748407 CJEBPJDFCCLNFM-WXUKJITCSA-N 472.591 6.906 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CCCCC2 2753194 YRDXQVSHCOEUGB-UHFFFAOYSA-N 470.594 6.661 0 40 JKAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(COc4ccc(Cl)cc4)c3)cc2)no1 2761041 LRQAVQKNGRCARC-UHFFFAOYSA-N 497.960 5.269 0 40 JKAB Cc1noc(C)c1CSc1nc2scc(-c3ccccc3Cl)c2c(=O)n1-c1ccccc1 2889195 PLZREYPJNWSGEL-UHFFFAOYSA-N 480.014 6.665 0 40 JKAB CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(c1ccccc1Cl)C2=O 3044886 LCEKHHVLRDPKDS-UHFFFAOYSA-N 472.953 6.403 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(OC(F)(F)F)cc1)c1cccs1 3171765 HTRIGSRYWZAOSG-UHFFFAOYSA-N 466.466 5.134 0 40 JKAB Cc1c(NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C 3187676 AJGHDMDCNDTVLW-UHFFFAOYSA-N 452.489 5.091 0 40 JKAB CCOc1ccc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)sc2c1 3216486 QTIYQMQQMUYIMO-UHFFFAOYSA-N 497.564 5.281 0 40 JKAB COc1ccc(CCNC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)cc1OC 3235483 LKUNPVJRXJNNBX-UHFFFAOYSA-N 462.549 6.045 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)N1CCCCC1 3256780 JYPLDAWSFWTCTL-UHFFFAOYSA-N 451.983 5.174 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c(C)n1C[C@@H]1CCCO1 3277171 ZJQHWDLTJVPVIA-IBGZPJMESA-N 474.582 5.600 0 40 JKAB Cc1ccc(Nc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@H]3CCCO3)cs2)cc1 3293116 ALIBTJTYRAPGBM-OAQYLSRUSA-N 498.077 6.578 0 40 JKAB CC(C)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)cc1 3315206 OKCWKQAQVYLZCT-UHFFFAOYSA-N 476.916 5.060 0 40 JKAB O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)NCCc1ccc(Cl)cc1Cl 3446378 SEQOUXATNFWZSG-UHFFFAOYSA-N 474.316 5.096 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1 3452383 RZURPHQPBJJMTF-UHFFFAOYSA-N 466.610 7.142 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3ccc(C)cc3C)cc12 3635679 VUWRTPNKGWFANQ-UHFFFAOYSA-N 483.586 5.447 0 40 JKAB COc1ccc(CCc2ccc(OC)c(OCc3ccccc3)c2)cc1OCc1ccccc1 3847355 BHZXMZNXLRTANF-UHFFFAOYSA-N 454.566 6.647 0 40 JKAB biogenic COc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc4c(c3c2)CCCC4)cc1 8439008 NDHHWRYCJSHLID-UHFFFAOYSA-N 495.984 6.009 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccccc3)nn2C(=O)c2ccc(Cl)cc2)c1 8446017 ZZSSJSOIEMTQJY-UHFFFAOYSA-N 476.989 5.635 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2Cl)CC1 8832514 QUKUFNQFPUYVOP-UHFFFAOYSA-N 465.981 5.203 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S@](=O)c1ccc(Br)cc1 8857023 MEYVJSYKHWJZJF-MUUNZHRXSA-N 473.775 6.388 0 40 JKAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nnc1-c1cccnc1 8886988 HOOBACOBBTVORA-KBXCAEBGSA-N 482.610 5.571 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cccc(-c2nc3ccccc3s2)c1 8898796 UCOFGRGQVWQJPR-PKNBQFBNSA-N 491.399 8.182 0 40 JKAB COc1ccccc1-c1c[nH]nc1-c1ccc(OCc2ccc(Br)cc2)cc1O 9009129 VDJMVWSXVTVYIS-UHFFFAOYSA-N 451.320 5.799 0 40 JKAB Cc1c(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cccc1-c1nc2ncccc2o1 9064949 IVOCKAPEQRUMAB-UHFFFAOYSA-N 457.342 5.632 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1Br 9191265 MBCHHKPFHIHANW-REWPJTCUSA-N 469.766 6.353 0 40 JKAB COc1cccc(NCc2nnc(SCc3nc(-c4ccsc4)no3)n2C2CCCCC2)c1 9208018 DWJWZMGKEHJAQZ-UHFFFAOYSA-N 482.635 5.808 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCc2nc3ccccc3[nH]2)cc1 9243194 SXNIUCGAZIHWCT-UHFFFAOYSA-N 457.559 5.414 0 40 JKAB COc1cc(-c2nnc(S[C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)o2)cc(OC)c1OC 9283915 QMQIJGKTRWBPCX-JOCHJYFZSA-N 495.532 5.374 0 40 JKAB CC(=O)Oc1ccc(CCNC(=O)CCc2c(C)c3cc4c(C(C)(C)C)coc4cc3oc2=O)cc1 9305214 HFFXLZYKHJLACI-UHFFFAOYSA-N 489.568 5.362 0 40 JKAB CCOc1ccc(NC(=O)c2sc3nc(C)cc(C)c3c2C)cc1S(=O)(=O)N1CCCCC1 9368786 GAQOPGJHBQTSJJ-UHFFFAOYSA-N 487.647 5.047 0 40 JKAB Cc1ccccc1-n1c(SCc2cn3cc(Br)ccc3n2)nnc1-c1ccncc1 9403818 GIMOHTPSOITOHY-UHFFFAOYSA-N 477.391 5.340 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)NCCC1=CCCCC1 9662013 HOHVGRSNNDSMFX-IBGZPJMESA-N 490.629 5.209 0 40 JKAB COc1ccc(Cl)cc1-n1c(SCc2nccn2C(F)F)nnc1-c1cccc(Cl)c1 9748529 GHCXGJAWPHOUQK-UHFFFAOYSA-N 482.343 6.134 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)c1C 9750061 RQMLSGBGTFWNBF-UHFFFAOYSA-N 475.595 5.600 0 40 JKAB O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3ccc(Br)cc3)sc2c1 9805529 TZAUUPPTGYDGOL-UHFFFAOYSA-N 481.396 6.152 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)cc1 9850218 HUOAOVILZPTQRQ-OAHLLOKOSA-N 482.030 6.630 0 40 JKAB C[C@H](C/C=C/CSc1nc2c(c(=O)[nH]1)[C@](C)(C1CCCCC1)Cc1ccccc1-2)c1ccccc1 10013948 UCGFTCLZZOPCMO-SMNBAKBESA-N 484.709 7.673 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCSCc3cccc(C)c3)ccc2C)cc1 10332581 QJUIMCZVASDPTE-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB C[C@H](Sc1nc2scc(-c3ccccc3)c2c(=O)n1C)C(=O)N[C@H](C)CCc1ccccc1 10614770 IFVAJIANOQAESE-MSOLQXFVSA-N 477.655 5.280 0 40 JKAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 11115530 DXNWZAJHPHYBPO-WOJBJXKFSA-N 481.927 5.875 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1cccc2ccccc12 12469169 JIECPSRASGGOKJ-UHFFFAOYSA-N 496.832 7.764 0 40 JKAB C[C@H](Sc1nnc(CNc2cccc(Cl)c2)o1)C(=O)N(c1ccccc1)c1ccccc1 12488370 HQXZCRAAIRUHEG-KRWDZBQOSA-N 464.978 6.181 0 40 JKAB CCOC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)CC1 12539754 CQSPPPBTPNFUQI-UHFFFAOYSA-N 496.563 5.014 0 40 JKAB C[C@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 12543688 CMGPVVLVWKLFEA-JTQLQIEISA-N 473.555 5.465 0 40 JKAB CCCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)nc2ccccc2c1=O 12789365 OTXPJOKMUUMXNZ-GFCCVEGCSA-N 469.916 5.598 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N[C@H](Cc2ccccc2)c2ccccc2)o1 12807797 BIPNUVXZWZELBT-XMSQKQJNSA-N 477.561 5.541 0 40 JKAB COc1cc(C(=O)OCC(=O)Nc2c(C)cccc2C)ccc1OCc1ccc(Cl)cc1Cl 13015262 FQLSSJQXAQIEDB-UHFFFAOYSA-N 488.367 5.993 0 40 JKAB COc1cccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SCC(=O)N2CCCCCC2)c1 13038353 PWWOHIPHDSFCBF-KOEQRZSOSA-N 491.657 5.698 0 40 JKAB COc1ccc(C2=Cc3nc4ccccc4n3[C@]3(C(F)(F)F)OC(c4ccccc4)=NN23)cc1 13063432 WHBGBTBXVIUBJG-VWLOTQADSA-N 462.431 5.423 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccc(OC)c(OC)c3)n(C3CCCCC3)c2=S)cc1 13098081 COGQZARKXGJFMC-UHFFFAOYSA-N 482.650 5.702 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C(C)=O)cc2)c1 13497953 BWOIJKKURJNSAN-HHHXNRCGSA-N 490.625 5.335 0 40 JKAB Cc1sc2nc(C(C)C)n3c(SCC(=O)Nc4cccc(Cl)c4C)nnc3c2c1C 13499987 DTRJRTOJLNDHMZ-UHFFFAOYSA-N 460.028 5.772 0 40 JKAB COc1cc(OC)cc(C2=Nc3ccc(OC(F)(F)F)cc3C(c3ccc(F)cc3)=NN2)c1 13503426 IJGNHSTWAMPTIB-UHFFFAOYSA-N 459.399 5.175 0 40 JKAB O=C(COc1ccc(Br)cc1Cl)Nc1ccccc1C(=O)NCc1ccccc1 13684326 NAZXFPNBHJPMRX-UHFFFAOYSA-N 473.754 5.050 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1 13756303 MOGQYPHPXALVET-IVZQSRNASA-N 469.509 5.444 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccc(F)cc5)nc4c32)cc1 13770642 HOPZKFAYIJNRRK-XMMPIXPASA-N 474.495 6.378 0 40 JKAB Cn1c(-c2ccc(Cl)cc2Cl)c([C@@H]2c3ccccc3C(=O)N2C2CCCCC2)c2ccccc21 13943867 JMZVMVFHBXVGBC-NDEPHWFRSA-N 489.446 8.030 0 40 JKAB COc1cc(C)c(NC(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@H]2c2ccccc2OC)cc1OC 14119064 KHDWQKKXHITWMS-DFHRPNOPSA-N 488.584 5.452 0 40 JKAB CCc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)Nc3ccccc3)[nH]2)cc1 14139150 PUVYJFUSAKWABT-UHFFFAOYSA-N 457.559 5.017 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1 14270509 VZBVQMGVGYSOIG-NTEUORMPSA-N 464.015 5.821 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 14272747 ZFODXDBGXHSGPP-UHFFFAOYSA-N 455.345 5.832 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 14399228 FFVMQTRJDLHVSC-AWEZNQCLSA-N 465.358 5.200 0 40 JKAB CC1(C)C[C@@](C)(c2ccccc2)c2cccc3c2N1C(=O)[C@]31SCC(=O)N1c1ccc(F)cc1 14671835 RNHLIPJSNDVXNT-WUFINQPMSA-N 472.585 5.593 0 40 JKAB COc1ccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Sc2ccccc2)cc1 15860677 JJYSLYBUWUBJIK-UHFFFAOYSA-N 477.586 6.320 0 40 JKAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)C45CC6CC(CC(C6)C4)C5)cc3)ccc12 15980799 VSQOHIITTGLPEP-UHFFFAOYSA-N 486.564 5.623 0 40 JKAB O=C(CCCc1c(-c2ccccn2)[nH]c2ccc(Cl)cc12)Nc1ccccc1C(F)(F)F 16740328 XYCXOVSUWPKBHM-UHFFFAOYSA-N 457.883 6.864 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 16789605 IFIANVMFZQRWKR-UHFFFAOYSA-N 476.961 5.582 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)c1 16845305 MZVPAHZVWUCUTE-UHFFFAOYSA-N 486.622 5.402 0 40 JKAB CCn1c(SCC(=O)NCc2ccc(F)cc2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846727 MEJUYKIWRGDQHR-UHFFFAOYSA-N 467.591 5.001 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(Cl)c(Cl)ccc4s3)cc2)C1 17244856 OCBHGZLQIXPLPT-BETUJISGSA-N 498.457 5.522 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 19856238 RZKMAPJCKQBABB-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)Cc3cnc(-c4ccc(Cl)cc4)[nH]c3=O)ccc21 19937708 LRGFXANFAUAMEK-UHFFFAOYSA-N 456.933 5.399 0 40 JKAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(F)ccc1F 20012521 LSTZLKBDWBCUIT-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2)cc1 20042249 XZOKGCSUVWQOTO-UHFFFAOYSA-N 490.610 5.130 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1 20111017 FGVXMZPWFMWTME-UHFFFAOYSA-N 484.643 5.141 0 40 JKAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3C=C12 20112183 NBJASNUKULGOJS-QJLMVVSCSA-N 484.684 5.708 0 40 JKAB biogenic COc1ccc(-c2nc(-c3ccc(F)cc3)c(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]2)cc1 20182436 KNRHFUIKZJAMPE-UHFFFAOYSA-N 477.517 5.351 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CN3CCCc4ccccc43)cc2)CC1 20491399 BZOLTFLUORDKOJ-UHFFFAOYSA-N 460.021 5.564 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1 20788443 GERKGLSBFYCZJR-UHFFFAOYSA-N 462.550 5.127 0 40 JKAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 21032882 DBMAOOJQXLRBFB-IBGZPJMESA-N 454.473 5.077 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 22054949 BHYOQNUELFTYRT-SHYRXIFHSA-N 466.728 7.216 0 40 JKAB biogenic CS(=O)(=O)N(CC(=O)N[C@@H]1CCCc2ccccc21)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 22367062 FRGOQAJQXPQDCF-UKQRWCPRSA-N 492.685 5.114 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 22509552 ZQAXOFXMARIQGE-HSZRJFAPSA-N 452.576 5.209 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)o4)cc3n2)cc1 22535073 MTAVCHMFESZEHK-UHFFFAOYSA-N 453.340 5.679 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(Cc2csc(-c3ccsc3)n2)CC1 23043443 GUEXLQPZRFSHMN-UHFFFAOYSA-N 453.420 5.528 0 40 JKAB CC(C)C(=O)N1CCC(C(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)CC1 24979554 KEHKOQPBRWKXIH-UHFFFAOYSA-N 461.425 5.433 0 40 JKAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(I)cc1 25389661 YGLRGVGECGKLSI-INIZCTEOSA-N 496.698 6.039 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3c(C(=O)c4ccccc4)oc4ccccc34)no2)cc1 27579965 BXUPOWVYZXEKPL-UHFFFAOYSA-N 452.466 5.970 0 40 JKAB S=C1SCN(C(c2ccccc2)c2ccccc2)CN1C(c1ccccc1)c1ccccc1 31729031 ZSDHLCFBFGFLGL-UHFFFAOYSA-N 466.675 7.116 0 40 JKAB CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S 35039735 ZNNDQNSPNKNFDD-MBBOSUJBSA-N 470.399 5.954 0 40 JKAB COc1ccc(CCN2C(=O)c3c(oc4ccccc4c3=O)[C@H]2c2cccc(Cl)c2)cc1OC 41105012 DVUMQAKPUPOPPK-XMMPIXPASA-N 475.928 5.252 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1C 44849764 YOGBIRGTPJJRAI-FQEVSTJZSA-N 474.582 5.663 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c2ccccc2)cc1 44904558 MMOFXHSFESEITN-LJAQVGFWSA-N 498.648 6.240 0 40 JKAB Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)c3cccc(Br)c3)cc2Cl)n1 48354917 OJMNMFYFUIERES-AWEZNQCLSA-N 475.774 5.368 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)nn12 57316957 UZDJRLNSRADGQR-UHFFFAOYSA-N 461.591 5.480 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2ccsc2c1=O 57426079 UNBQFGYDVHYDQG-UHFFFAOYSA-N 455.527 5.254 0 40 JKAB Cc1ccccc1C(=O)N(C(=O)c1ccccc1C)c1nnc(-c2ccco2)c(-c2ccco2)n1 57721627 DQNQQURIQMAFNQ-UHFFFAOYSA-N 464.481 5.496 0 40 JKAB Cc1cccc(-c2noc(-c3nn(-c4cccc(Br)c4)c(=O)c4ccccc34)n2)c1 64949949 RRFXGZBONSRSAO-UHFFFAOYSA-N 459.303 5.174 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)ccc2C)c1 67216979 YYZIEZCRDSZNDV-UHFFFAOYSA-N 467.641 5.517 0 40 JKAB CC(C)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)cc1 67292248 VFFKIHZASMWHBB-XFMXRJAISA-N 469.379 5.460 0 40 JKAB Cc1cc(=O)c(C(=O)Nc2c(F)cc(F)cc2-c2ccccc2)nn1-c1cccc(C(F)(F)F)c1 68729029 COZWXABLRUYWRT-UHFFFAOYSA-N 485.412 5.757 0 40 JKAB O=C(CCc1nc2ccccc2n1-c1ccccc1)NCCCc1nc(-c2ccncc2)cs1 69442741 WLCVSUMZVHFLFR-UHFFFAOYSA-N 467.598 5.226 0 40 JKAB COc1ccc([C@@H](CC(=O)NCc2ccccc2)c2c[nH]c3cccc(OC)c23)c(OC)c1OC 85875330 UVHPCXBQJKRXMR-HXUWFJFHSA-N 474.557 5.041 0 40 JKAB biogenic CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(c1cccc(C)c1)C2=O 95471050 GEVFMAKQZPVXKF-UHFFFAOYSA-N 452.535 6.058 0 40 JKAB Cc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccc(OCc5ccccc5)cc4)no3)o2)cc1 96322791 HGYSJDXNGZXMKG-UHFFFAOYSA-N 486.549 5.858 0 40 JKAB CC(C)(C)c1ccc2c(c1)[C@@H]1c3ccc(C(C)(C)C)cc3[C@@H]2[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 101130795 YDPRTFBCZWYQHW-KMKVIZFGSA-N 481.611 6.817 0 40 JKAB Cc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2ON1c1ccccc1 101249755 JKWILGWXNXPJPA-FKBYEOEOSA-N 452.432 5.065 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@H]1c1cccnc1 101395986 RWEXTGKKDCBDJB-KPURRNSFSA-N 465.597 6.949 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1 102134318 DQRWNVQUCUAZIB-UBFNBQFUSA-N 464.627 7.825 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1c(Cl)cccc1Cl 102857200 HZVBFUHAPBEOAU-SANMLTNESA-N 485.455 8.366 0 40 JKAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2Cl)=N[C@@H]1c1ccc(SC)cc1 103828910 NXZNRYYLZWERAN-OAQYLSRUSA-N 490.050 5.271 0 40 JKAB Clc1ccc(COc2ccc(Cl)cc2CNc2ccc(Cl)c(Cl)c2)c(Cl)c1 107039168 DZKLRBBHNMGAEP-UHFFFAOYSA-N 461.603 8.145 0 40 JKAB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)O)C2=O)cc1OC 110708150 OSLGCXUIZPMMPT-WBFOAEISSA-N 451.610 5.109 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O)Nc1ccccc1 214642316 ZKWVVUGRLJQRCL-HYARGMPZSA-N 478.957 5.594 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 223009691 AUPDLJWMWBDSRW-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 223077494 SJOQBACFLXPHIE-PMACEKPBSA-N 451.010 5.758 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 223082621 PXOYDLQQLHSQQA-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB CC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223107705 GOPLQFVCUWFXTI-HSZRJFAPSA-N 463.043 5.033 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 223227708 LWPGBQZROFBDFH-SANMLTNESA-N 460.643 5.253 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1F 223422508 NVFGDSJKPLNDJD-BKMJKUGQSA-N 476.592 5.068 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1Cl 223488893 WSRXURKENXNJHI-XZOQPEGZSA-N 463.969 5.233 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C)cc1 223572567 WOFQDKGUNFVQEH-QDPGVEIFSA-N 491.075 6.136 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)(C)C)ccc2C)c1 223690015 IUWBTIAZFAWPLM-UHFFFAOYSA-N 494.657 5.519 0 40 JKAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1)c1ccc(OC)c(C)c1 223710216 OVSPVWYCNHCJGC-QHCPKHFHSA-N 466.603 5.302 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 223750612 MGWVMOXJXMBONC-BJKOFHAPSA-N 483.622 5.668 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)S(C)(=O)=O)c1 223787399 BTLCNIDHCNZYJX-UHFFFAOYSA-N 476.520 5.541 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 223839187 ODVCNCYPSWPTQL-QGZVFWFLSA-N 467.462 5.809 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 223936517 USCNCWZPGDTDOC-QHCPKHFHSA-N 463.449 5.876 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 224010349 CPOVVCXXINRCHM-MUUNZHRXSA-N 480.608 5.385 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1Cl 224109636 MOLHFHLDFGRFFW-AREMUKBSSA-N 497.466 6.011 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 224326486 MBIUQWQHDWASIA-QHCPKHFHSA-N 459.055 5.439 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1CSc1ccccc1 224331051 MVFSZTKNQAQEEY-UHFFFAOYSA-N 451.897 6.912 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1CSc1ccccc1 224332013 PKEIFMUDKDTQES-DHZHZOJOSA-N 458.627 5.459 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 224450844 CMULEDBCFWPYKP-JOCHJYFZSA-N 463.405 5.238 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc2O1 224562445 DSMUWAHLJKTWPO-OXQOHEQNSA-N 498.567 5.059 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224787537 KPNPIDNXFBPXES-HXUWFJFHSA-N 485.068 5.883 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224863491 PCWXIQVFBCKFMD-MHZLTWQESA-N 477.048 5.746 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 224893133 QJMOCLBZMANITI-HHHXNRCGSA-N 493.022 5.721 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 224911955 HDNLUKDTVYIUOI-DEOSSOPVSA-N 456.652 5.065 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224964548 NZAAMPGGJUBBMR-HHHXNRCGSA-N 488.603 5.212 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225156731 VWKCSVXMUDBVBC-HXUWFJFHSA-N 457.058 5.904 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 225169461 XQECBOXGIVONDR-KRWDZBQOSA-N 451.007 5.046 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 225300896 NSJHECHRHZDVGC-MSOLQXFVSA-N 465.421 5.484 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(OC)cc1 225326846 HIROHLZQXADZTB-AREMUKBSSA-N 498.689 5.193 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 225355233 XPBYSLBFEKFSII-IZZNHLLZSA-N 499.592 6.004 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)c1 225652205 HMQBVYQIMQWXOX-RRPNLBNLSA-N 499.615 5.321 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)ccc1OCC(C)C 225766940 PMCKGEFYPLCQEB-UHFFFAOYSA-N 492.443 7.046 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(OCc2ccccc2Cl)c1 225777828 KDLJCYOVXAHRLU-UHFFFAOYSA-N 499.032 5.736 0 40 JKAB COc1ccc(-c2nnc(NC(=O)COc3ccc(C(C)(C)C)cc3Br)s2)cc1 225790834 OWDQEGFECJRHOV-UHFFFAOYSA-N 476.396 5.291 0 40 JKAB CC(C)c1ccc(-c2noc(CCC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)n2)cc1 225836716 LPAMBFPNJVWMPG-UHFFFAOYSA-N 461.949 6.877 0 40 JKAB Cc1ccc([C@@H](NC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)c2ccccc2)cc1 225876134 YORFVXNXJYRREN-ULURBUQBSA-N 466.606 6.042 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2CN(C[C@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=S)Nc1ccccc1 226339184 HCUKIAODHHOVII-UWVDOUKLSA-N 480.718 5.968 0 40 JKAB COC(=O)CC[C@H](C)[C@@H]1CC=C2C3=CC[C@@H]4C[C@H](OC(=O)OC)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C 253537531 MKXPYGLVNSLDFW-NCKLBJJTSA-N 458.595 5.405 0 40 JKAB biogenic,in-vitro Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4cccc(Oc5ncccn5)c4)C3)n2)c1 257216005 CSQDWJUREITVRY-OAQYLSRUSA-N 467.529 5.179 0 40 JKAB O=C(c1ccc(Cc2ccc(F)cc2)nc1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257292434 QLLUJIRWHQCSJE-JOCHJYFZSA-N 473.523 5.549 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@@H]3c3cccc(Cc4ccccc4F)n3)CCOCC2)c1 257305793 SRNYAOPEYICMAQ-MUUNZHRXSA-N 472.604 5.840 0 40 JKAB CC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCCCc3ccccc3)n2)CC1 260723056 WMIUYNWIWUPNPR-OAQYLSRUSA-N 466.699 5.011 0 40 JKAB CCc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 260769548 PHLKUQVPFUFOOU-AVRWGWEMSA-N 499.032 5.045 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc2Cl)c1 408544669 IKAFCAFNXUNWFP-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCCC[C@@H]3C)nnc2-c2ccccc2O)c(C)c1 408545454 QULSOSIGSNFOAY-FXAWDEMLSA-N 450.608 5.044 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2I)ccc1OCc1ccc(C)cc1 408552449 INGMMEZXJRIHHO-UHFFFAOYSA-N 487.337 5.830 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccccc1Sc1ccccc1 408562201 XYFYNVXZYWIDKW-SFHVURJKSA-N 462.596 5.297 0 40 JKAB CCc1nnc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)O)o1 408632899 UUQHZOQAZUWWPQ-YVLHZVERSA-N 495.782 5.845 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc(Cl)c1OCc1ccccc1 408635208 YDNZMLXIRDKTLG-BKUYFWCQSA-N 466.946 6.022 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)sc2n1 408636933 WHMSGJGEIJMKFX-UHFFFAOYSA-N 490.654 6.235 0 40 JKAB COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)cc1 408637922 OAMUSTYXEHLNLF-JOCHJYFZSA-N 495.531 5.420 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)cc1 408647090 RTTBUPBLWNJQGE-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 408651570 NMGXRCKSHTYTCQ-CALCHBBNSA-N 493.774 5.062 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 408667268 QAGKEZFKDHIJBY-KHCICDEESA-N 467.562 5.108 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cc(Cl)ccc3C)n2)cc1 408694698 LVZOSSWYSTYTRK-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccccc2Cl)nc1-c1cccc(Cl)c1 408697017 DPTAFFZEHJMEIM-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc4ccccc4c3)nn2-c2ccc(Br)cc2)cc1 408697252 ICVWSWPGGLUTDY-UHFFFAOYSA-N 483.369 6.411 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(I)o2)C1=O 408819531 XOWSRFXVHMIOMU-WUBQLMRTSA-N 493.390 5.938 0 40 JKAB O=C1N[C](Nc2ccccc2F)S/C1=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12 408820614 XLLQOPYWJQIMGZ-UHFFFAOYSA-N 489.979 6.974 0 40 JKAB O=C(Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 408857110 JQTIVSMHVCOWMS-QMYIAKASSA-N 499.076 5.672 0 40 JKAB O=c1/c(=C/c2cc(Br)ccc2OCc2ccccc2Cl)sc2nc3ccccc3n12 408901974 DCTWPWYNBKJUTF-MTJSOVHGSA-N 497.801 5.452 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C3CCCCC[C@@H]3[C@]2(O)C(F)(F)F)cc1 408957041 SDGDJHNJXYYJDB-OFVILXPXSA-N 474.523 5.421 0 40 JKAB S=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)NC1CCCCC1 408980321 QNVOJVFNJZAWTR-UHFFFAOYSA-N 450.658 6.706 0 40 JKAB CCCCOc1ccc(C2=N/C(=C/c3ccc(OC(=O)c4c(F)cccc4F)cc3)C(=O)O2)cc1 409013746 NYBMTHGMOJHBNR-XQNSMLJCSA-N 477.463 5.707 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OCC)c2)C1=O 409057369 LIFVJSRXGQGOFI-MOSHPQCFSA-N 480.413 6.808 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OCC)c2)C1=O 409240975 VXXBTJBEISIPSX-HYARGMPZSA-N 464.949 5.774 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C1=O 409246583 IZCFGDLIDLKQBP-WOJGMQOQSA-N 450.329 5.614 0 40 JKAB O=C(COc1c(Cl)cc(CNc2ccc(Oc3ccccc3)cc2)cc1Cl)Nc1ccccc1 409247051 AXQYZNRORHBBCZ-UHFFFAOYSA-N 493.390 7.415 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 409357817 KDOJXZFTJGHZAT-CQSZACIVSA-N 492.432 5.135 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2Cl)cc1 409411290 VYRUDNMEPTVECV-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 409412354 UXHNVUTYODFJIY-NRFANRHFSA-N 480.895 5.978 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cccc3cccnc13)c1cn(CC(C)C)c3cccc(c13)N2 524730602 ORBKSCNVKGOMDP-DEOSSOPVSA-N 450.542 5.046 0 40 JKAB biogenic CC(C)[C@H](NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C)c1nc2ccccc2[nH]1 575443317 ROUQGMLRSSYXJC-VWNXMTODSA-N 489.620 5.004 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@@H](c2cncc(-c3ccc(-c4noc(C(F)(F)F)n4)cc3)n2)C1 585266289 GMSUXYRQENFLRB-MRXNPFEDSA-N 475.471 5.327 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)COc3ccccc3)CC2)C1 643588754 KFGRUNWSLCSSHR-UHFFFAOYSA-N 478.677 5.582 0 40 JKAB O=C1C[C@@H]2CCN(CCCc3ccccc3)C[C@@H]2CCOc2ccc(-c3ccccc3)cc2N1 1534646746 SIDQUDFKMWAAAC-SVBPBHIXSA-N 454.614 6.036 0 40 JKAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1S[C@@H](C)C(=O)Nc1cccc(Cl)c1 917302 VEPMRLVCIOLXHW-AWEZNQCLSA-N 464.422 5.645 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S@@](=O)c1cccc(C(F)(F)F)c1 1386028 GPTLGDRDSYWOFX-HKBQPEDESA-N 462.876 6.644 0 40 JKAB CCc1ccc(Oc2coc3cc(OC(=O)c4ccc(Cl)c(Cl)c4)ccc3c2=O)cc1 1775170 JYPMUKWGRNMEFB-UHFFFAOYSA-N 455.293 6.674 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCCOc1ccc(Br)cc1 1836655 UEGBGXQBANRLFI-UHFFFAOYSA-N 497.820 6.729 0 40 JKAB CCc1cc(I)ccc1NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1 1839795 ZYDZAKVRUQPPSC-UHFFFAOYSA-N 495.316 5.879 0 40 JKAB COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(-c2ccccc2)cc1 2057314 XIVZUFLZSYVFNJ-UHFFFAOYSA-N 475.660 7.777 0 40 JKAB Cc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 2061086 TYMUUWSYBHKOKX-DNQXCXABSA-N 461.352 6.106 0 40 JKAB O=C(CSc1nc2ccccc2s1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 2141298 VNNAMBCDQLPYMA-UHFFFAOYSA-N 459.621 6.818 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCc1ccc(F)cc1Cl 2200753 YVMLQYFMHMNCIP-UHFFFAOYSA-N 480.919 6.474 0 40 JKAB biogenic CC(C)(C)c1ccc(COn2c(=O)c(-c3ccc(Oc4ccccc4)cc3)[n+]([O-])c3ccccc32)cc1 2318970 NYIDHFRAHFHSOJ-UHFFFAOYSA-N 492.575 6.021 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)c3ccc(Br)cc3)cc12 2320507 PTQVRMGDOIJFES-UHFFFAOYSA-N 495.325 6.267 0 40 JKAB biogenic CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4sc5ccccc5c4Cl)cc3n2)cc1 2343844 PZCKAACREPSZGN-UHFFFAOYSA-N 462.962 6.248 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4ccccc4)nc(SCc4ccc(F)cc4)c23)CO1 2359466 KQMYUQNFKINDAF-UHFFFAOYSA-N 482.671 7.266 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4cccc(Cl)c4)Oc4ccccc43)[C@H](c3ccc(C)cc3)N2N1 2398785 GAVMWKJDHGUTBH-ZEQRLZLVSA-N 473.001 6.143 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 2431774 XJCAWDDONQJYOI-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccc(C)cc2)cc1 2454094 XMBGTOREGLPVDZ-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB Nc1c(-c2ccc(Cl)cc2)cnn1-c1nc(-c2ccccc2)c(Sc2ccc(Cl)cc2)s1 2509188 NDPBQBJGWHLACR-UHFFFAOYSA-N 495.460 7.703 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cccc(C(F)(F)F)c2)c(C)n1C[C@@H]1COc2ccccc2O1 2635780 VUFRZDFIXJJWFY-LJQANCHMSA-N 473.447 5.003 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1c(C)nn(-c3ccccc3)c1Cl)Nc1ccccc1-2 2743055 GYXWDBSFZOPJHB-HSZRJFAPSA-N 493.036 6.472 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)N1CCc2ccccc21 3274637 VXJSIBALIDUTDM-UHFFFAOYSA-N 497.462 5.894 0 40 JKAB Cc1ccc2nc3c(c(C(=O)OCC(=O)Nc4ccc(SC(F)F)cc4)c2c1)CCCC3 3286874 PJOSOQGBFQMZAB-UHFFFAOYSA-N 456.514 5.532 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)c(C)n1CCC(C)C 3308707 ALHLYDJBDGAQIY-UHFFFAOYSA-N 475.614 6.105 0 40 JKAB CC(C)(C)c1ccc(C(=O)O[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1 3350610 VVDRLNCUXJPXGO-QFIPXVFZSA-N 456.369 6.828 0 40 JKAB COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1c[nH]c2ccccc12 3364835 JPVMWDMCUFJPFU-UHFFFAOYSA-N 498.608 5.627 0 40 JKAB CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccccc12 3368361 CRTQKAOXYKDXIS-UHFFFAOYSA-N 479.598 6.776 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCC(=O)Nc3ccc(F)c(F)c3)[C@@H]2c2cccs2)cc1 3421226 IVJKYYAAKFGXQB-HOYKHHGWSA-N 484.524 5.001 0 40 JKAB CN(Cc1ccc(OC(F)F)cc1)[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 3421847 LRDUFSLLQAAJAY-OAQYLSRUSA-N 465.327 6.407 0 40 JKAB CC1(C)O[C@@](C)([C@H](OC(=O)c2ccc(Br)cc2)C2CCCCC2)CC[C@H]1C(=O)O 3845887 ZEUOHNFKJGAXCN-YCRNBWNJSA-N 467.400 5.603 0 40 JKAB CCN1/C(=C\C=C\C2=C/C(=C/c3sc4ccccc4[n+]3CC)C[C@H](C)C2)Sc2ccccc21 3880453 ITFYGTSQODOIQX-OAQYLSRUSA-N 471.715 7.978 0 40 JKAB COc1ccc(OC)c([C@@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NO2)c1 6239631 WTKFHQSJDMXCAA-QHCPKHFHSA-N 460.917 5.731 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)sc2c1CCCC2 6599743 CNNSMUDIQRRDQM-UHFFFAOYSA-N 470.594 6.580 0 40 JKAB Cc1ccc([C@@H]2C(/C=c3\sc4nc5ccccc5n4c3=O)=C(c3ccccc3)Oc3ccccc32)cc1 8400575 ZIYKUUJPXUELKH-MORHJCRNSA-N 498.607 6.353 0 40 JKAB COc1ccc(-c2cs/c(=N\C(=O)c3ccccc3)n2-c2cccc(C(F)(F)F)c2)cc1 8433155 YXLBYICVGBPJND-NFFVHWSESA-N 454.473 5.974 0 40 JKAB O=C(Oc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CCO)cc1)c1ccccc1 8443442 QRNWJTOYFCJJJH-OLFWJLLRSA-N 484.499 5.679 0 40 JKAB Cc1ccc(-c2csc(N3N=C(c4ccc5ccccc5c4)C[C@]3(O)C(F)(F)F)n2)cc1 8711409 OSUXGWDEFOSLMN-QHCPKHFHSA-N 453.489 6.137 0 40 JKAB CCc1sc(-c2nnc(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)o2)cc1C 8749101 NQOXEJLJUHHLJG-CQSZACIVSA-N 473.649 5.460 0 40 JKAB O=C(C[C@H](Nc1ccc(I)cc1)c1ccccc1)c1ccc2c(c1)OCO2 8783632 QMGXDPUOTWTIDX-IBGZPJMESA-N 471.294 5.446 0 40 JKAB biogenic,in-vitro C[C@@H](NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F)c1ccccc1 8926509 ZRCDCKCSEOJNMB-CSMYWGQOSA-N 483.321 6.341 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(C)ccc(Cl)c3s2)cc1 8956103 QLTGGASIGLMESI-UHFFFAOYSA-N 471.991 5.620 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(Br)cc1 9064970 LFRTZLHRKXCOON-UHFFFAOYSA-N 467.348 5.088 0 40 JKAB O=C(Oc1ccccc1C1=NN(C(=O)/C=C/c2ccccc2)[C@H](c2ccccc2)C1)c1ccccc1 9210586 OELHFAJAZKFNPN-NMUBOVIUSA-N 472.544 6.297 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)[C@@H]2CCCC[C@H]2S3)c(C)c1 9232010 DUJUXUFDXHFZJN-TZIWHRDSSA-N 495.645 5.851 0 40 JKAB CCN(CC)CCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12 9289540 XCNZIBVEQMHSQF-SSEXGKCCSA-N 494.639 5.228 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccccc2)s1)Nc1cc(C(F)(F)F)ccc1Cl 9365951 TXQBTIKLBDZYPM-UHFFFAOYSA-N 472.901 5.193 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)cc2)CC1 9379006 WHOABVYMZLBNNT-UHFFFAOYSA-N 452.558 5.403 0 40 JKAB COc1cccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)cc2OC)c1 9425493 VPWQETRWSBVHPF-MRXNPFEDSA-N 492.597 5.251 0 40 JKAB CCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 9435969 KSFXVRZFXVGMKD-MRXNPFEDSA-N 477.001 5.273 0 40 JKAB Cn1cnnc1Sc1ccc(Cl)cc1NC(=O)COc1ccccc1Cc1ccccc1 9492512 LWYCRWFEOINPCO-UHFFFAOYSA-N 464.978 5.228 0 40 JKAB Cc1cc(S(=O)(=O)[C@H](CNC(=O)Cc2cccc3ccccc23)c2cccs2)ccc1F 9569346 LISUCORMMGQFCL-XMMPIXPASA-N 467.587 5.223 0 40 JKAB O=C1CCc2cc(C(=O)CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)ccc2N1 9576134 MOLFELDBDZAWRV-UHFFFAOYSA-N 478.961 5.100 0 40 JKAB COc1cccc(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C2CCCCC2)c1OC 9582122 SLMYBOITMJGKJL-UHFFFAOYSA-N 455.942 5.382 0 40 JKAB Cc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(Br)cc4)n3)c2C)cc1Cl 9638396 OCCUMTLQUOWLEP-UHFFFAOYSA-N 489.786 5.071 0 40 JKAB COc1ccc(-n2c(S[C@H](C(=O)N(C)C)c3ccccc3)nnc2-c2ccccc2)cc1Cl 9646068 CHHNBAJTGKYATI-QFIPXVFZSA-N 479.005 5.518 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccccc2)[C@@H]3c2ccc(OC)cc2)cc1 9724530 VNLUUCQIFDRKTL-ZAEBLFHZSA-N 452.554 6.141 0 40 JKAB O=C(Nc1ccc(SCc2cccnc2)cc1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 9736831 HRYYFUUJOWQPJK-UHFFFAOYSA-N 499.558 5.884 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 9781283 GBAMHVNDWHYNBF-JHFSOIRNSA-N 475.504 5.059 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)n2C(C)C)cc1 9963716 TWCGVPAKYLTDHZ-OAQYLSRUSA-N 468.623 5.107 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(Nc3cccc(C)c3C)sc(C(=O)c3ccccc3)c2N)cc1 9969913 CJPCLPPSBRMOOM-UHFFFAOYSA-N 476.623 6.063 0 40 JKAB CCN(C(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)c1cccc2ccccc12 10289322 PPQHCFNGYSZKKQ-UHFFFAOYSA-N 499.684 5.611 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(C(F)(F)F)cc4)cc3C[C@H]2C)cc1 10326852 YMLVKZCGQLUIAX-MRXNPFEDSA-N 474.504 5.406 0 40 JKAB O=C(Cc1csc(-c2ccc(F)cc2)n1)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 10693505 FQAWEGJKKLTFGG-QHCPKHFHSA-N 455.558 5.921 0 40 JKAB C[C@H]1Cc2nc(SCC(=O)Nc3cccc4ccccc34)n(-c3ccccc3)c(=O)c2S1 11726663 IGMKBFHOWBQUQB-INIZCTEOSA-N 459.596 5.153 0 40 JKAB COc1cc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(Cl)cc2Cl)cc(OC)c1OC 12344197 PFGFFAFNNQLRKJ-OAQYLSRUSA-N 476.360 5.458 0 40 JKAB COc1ccc(CN(C(=O)CSc2nc3c(C)cccc3cc2C)c2ccc(F)cc2)cc1OC 12469406 RAWJAKYRESRQOP-UHFFFAOYSA-N 490.600 6.333 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2cccc(OC)c2)c1 12476234 XGGCSZGZGHFOES-HHHXNRCGSA-N 492.641 5.531 0 40 JKAB COc1ccc2c(C)cc(SCC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)nc2c1 12546776 HGMBKBOPSPWBJU-UHFFFAOYSA-N 460.603 5.766 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)nnc1-c1cccs1 12608148 HMUQEEBGKCAFNM-ZDUSSCGKSA-N 488.997 5.916 0 40 JKAB Cc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3ccccc3c2)c1 12620239 KITQXXDVZHAUJY-MHZLTWQESA-N 483.593 5.158 0 40 JKAB COc1ccc(NC(=O)c2sc3sccc3c2Cl)cc1S(=O)(=O)N1CCCCC1 12622096 PGADFNDOGLJCPZ-UHFFFAOYSA-N 471.025 5.052 0 40 JKAB O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)OCC(=O)N(C1CCCCC1)C1CCCCC1 12650748 VRKWNVALXIBPBR-UHFFFAOYSA-N 476.617 5.121 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=O)Nc2ccc(Cl)cc2)cc1 12704697 JTDUBLXQOULGKE-UHFFFAOYSA-N 459.977 6.341 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)N1CCC(Cc2ccccc2)CC1 12848921 JQMCUCPFANWORK-UHFFFAOYSA-N 477.577 5.797 0 40 JKAB CCN(Cc1ccc(Br)s1)Cn1nc(-c2ccccc2Cl)n(C)c1=S 12984722 SNHPYBQYVDCATQ-UHFFFAOYSA-N 457.850 5.575 0 40 JKAB Cc1ccc(-c2nnc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccccc23)cc1C 13098050 CRQWLMIPBGQDOQ-UHFFFAOYSA-N 462.519 6.259 0 40 JKAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 13109937 KPJYNDWTSLANLY-UHFFFAOYSA-N 479.986 5.030 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)Nc1ccc2c(c1)OCCO2 13114662 YBPLFMBOCCJVRS-UHFFFAOYSA-N 470.982 5.216 0 40 JKAB COc1cccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)c1 13123241 NILHAHJCZHBPLZ-UHFFFAOYSA-N 481.581 5.106 0 40 JKAB CC[C@@H](c1nnc(SCc2cc(Cl)c3c(c2)OCCO3)n1Cc1ccccc1)N(C)C 13127902 JIQODQHCFNURJX-IBGZPJMESA-N 459.015 5.056 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(Cl)c2)cc1 13498030 OVJQMSOHGWRMQE-VWLOTQADSA-N 483.033 5.786 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13498864 FQMAEEXJQHMOFR-RUZDIDTESA-N 478.685 5.809 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13499026 CUKMLLIUJAHVFM-RUZDIDTESA-N 490.677 5.708 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500209 HURBMJSADVXMCS-RUZDIDTESA-N 472.637 5.286 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1ccc(C(F)(F)F)cc1 13525199 DPMMBTHTYCBMDP-UHFFFAOYSA-N 461.490 5.401 0 40 JKAB O=C(NCc1ccc(Br)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 13579486 FWQSNQAWHWCCHI-UCQKPKSFSA-N 474.358 5.018 0 40 JKAB CSc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 13583366 RFRVXJFKUZDGLU-UHFFFAOYSA-N 458.992 5.066 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)Nc2cccnc2)c1 13943877 PMRMGAMHBWVWBM-LJAQVGFWSA-N 488.547 5.422 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 14009842 JCBTWQGMFUTFQP-CIAFOILYSA-N 492.915 5.113 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccc(Cl)cc1Cl 14070152 XWUJHXOMOOZFNI-UHFFFAOYSA-N 471.797 5.665 0 40 JKAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)c(Cl)c1Cl 14186292 WRBQXOFKWJGADU-UHFFFAOYSA-N 475.246 5.521 0 40 JKAB Cc1cc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1C 14269770 GBOVYFSOOXBWMN-VMPITWQZSA-N 461.370 6.102 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 14276137 YCMLFHGHSZPUJI-UHFFFAOYSA-N 495.604 5.574 0 40 JKAB Cc1cc(NC(=O)c2ccc(F)cc2)n(-c2nc3ccccc3n2Cc2cccc(Cl)c2)n1 14357556 HTKCOXAWNMKAIN-UHFFFAOYSA-N 459.912 5.624 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1 14411661 CFYZCRXVGXSCEB-UHFFFAOYSA-N 487.021 5.525 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1cc(Cl)ccc1Oc1ccccc1 14412052 GYWUYAAFXKBDCF-UHFFFAOYSA-N 452.790 7.311 0 40 JKAB C[C@H](Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)N(Cc1ccccc1)Cc1ccccc1 14897855 OGCDFRKLRWZFMB-QMEWPPBRSA-N 472.589 5.824 0 40 JKAB FC(F)(F)c1cccc(-[n+]2c(-c3ccc(Br)cc3)cn3c4ccccc4ccc32)c1 15230854 GTKSRCMKVHONKW-UHFFFAOYSA-N 468.296 6.818 0 40 JKAB CCCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3)nc2s1 15731972 BNPOWXDZKCHKAW-UHFFFAOYSA-N 450.589 5.038 0 40 JKAB COc1cccc(-n2c(SCc3ccccc3F)nc3cc(C(=O)N4CCCC4)ccc3c2=O)c1 15823747 TWCXWJWPRUXNLF-UHFFFAOYSA-N 489.572 5.062 0 40 JKAB CCOc1ccccc1/N=c1\scc(-c2cc3ccccc3o2)n1Cc1ccccc1OC 15912593 JINUBNMDLSBSDW-DQSJHHFOSA-N 456.567 6.651 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1cccs1 15947639 IMMOFYMKWTUCHK-ZSEKCTLFSA-N 468.600 5.981 0 40 JKAB COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(F)cc23)Cc2ccccn2)c1 16977271 HANXLPMOHFKXAZ-UHFFFAOYSA-N 478.593 5.469 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C)cc3)c2-c2nc3ccccc3s2)C1 17297188 PPCZFZHXDJVWBU-UHFFFAOYSA-N 477.611 6.100 0 40 JKAB Cc1ccc(-n2nc(C)c3c2Nc2c(c(=O)n(C)c4ccccc24)[C@@H]3c2ccc(Cl)cc2)cc1 18197331 JTCZIWUUVOMDNT-XMMPIXPASA-N 466.972 6.232 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 19856306 GDMGQRBDZRDGRW-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1cccc(Cl)c1Cl 19927848 HMXOCUOYXZAJMB-UHFFFAOYSA-N 458.168 5.272 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 20143143 FQWQYMARQXUYQH-UHFFFAOYSA-N 450.716 5.424 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1 20395643 UTBPHWNVEMTKIV-UHFFFAOYSA-N 496.947 5.350 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 20454449 CMFMGAGSJDFMLG-XMMPIXPASA-N 481.061 7.399 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4cccc(OCc5ccccc5)c4)cc3n2)cc1Cl 20610760 JJXOICZJROLSBW-UHFFFAOYSA-N 484.943 5.914 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CN1C[C@@H](C)O[C@H](C)C1 21540072 BKNYJMHKWWKAEI-RTBURBONSA-N 478.614 5.307 0 40 JKAB O=C(Cc1csc(COc2ccc(Cl)cc2)n1)Nc1ccccc1C(=O)NCc1ccccc1 22020949 MIKQYPMQJYVFCC-UHFFFAOYSA-N 492.000 5.487 0 40 JKAB C[C@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 22614730 SURFYCCZEJOOJM-KRWDZBQOSA-N 489.567 5.060 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4cccc(C)c4)cc3)nc2c1 22709661 IZKRRBRAODSSJE-GOSISDBHSA-N 473.598 6.209 0 40 JKAB Cc1cc(CSc2ncccc2C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)no1 25023764 HCEGOTXMPWZGDE-INIZCTEOSA-N 450.589 5.300 0 40 JKAB CCCCCn1c(=O)c2ccccc2n2c(SCc3cc(-c4ccccc4OC)no3)nnc12 26238506 CTZAPPPYTSYODV-UHFFFAOYSA-N 475.574 5.190 0 40 JKAB COc1cc(CN(C(=O)c2sc3cc(C)ccc3c2Cl)c2ccccn2)cc(OC)c1OC 27580246 MIZFBMYQVAEASE-UHFFFAOYSA-N 482.989 6.131 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3c(Br)cc(F)cc3Br)cc2)n1 27970434 AECNOZSSMQXCFS-UHFFFAOYSA-N 481.163 5.465 0 40 JKAB c1ccc(-c2cn(-c3sc(-c4ccccc4)nc3-c3ccccc3)c(-c3ccccc3)n2)cc1 28405787 JRUBSCPBVBDSOE-UHFFFAOYSA-N 455.586 7.997 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccccc1 30850499 RGGWNSJFPZTBMW-LSYYVWMOSA-N 458.627 5.978 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1C 32114569 AZKSHRDCEDOPMK-UHFFFAOYSA-N 457.555 5.737 0 40 JKAB CCOc1cc(C(=O)N[C@H](c2ccccc2)c2ccc(OC)cc2)ccc1OCc1ccncc1 32761023 JAHQJWSKPQREBJ-MUUNZHRXSA-N 468.553 5.587 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1c(-c2cccc(F)c2)csc1C(=O)Nc1ccc(F)cc1 32984608 FYOUFOSWKMIHAD-UHFFFAOYSA-N 484.549 5.771 0 40 JKAB Cc1cccn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(Br)cc3)nc12 33026099 CXZYCCQIDUYGCT-UHFFFAOYSA-N 480.387 5.310 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)ccc1NC(=O)c1cc2ccccc2o1 33386203 HWZNSJLUQMFEHH-UHFFFAOYSA-N 480.520 6.823 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(-c4nc5ncccc5o4)c3)o2)cc1C 33567137 YLYZCNUDAWOFKJ-UHFFFAOYSA-N 468.538 5.893 0 40 JKAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)COc1ccc(-c2nc3ccccc3s2)cc1 33774127 IKEPIUNMNPFVMF-RDGATRHJSA-N 469.610 5.485 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)cc1Cl 34718992 VUMNUXLYXQVBBU-UHFFFAOYSA-N 472.825 5.773 0 40 JKAB CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CNCc3ccc(OCc4ccccc4)cc3)CCC[C@@]21C 34780692 YOOHGKDQFVKYOV-WKNISULPSA-N 481.724 8.189 0 40 JKAB CN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(F)c1)C(c1ccc(C(C)(C)C)cc1)=N2 35397149 IQAVFZPEXAERGQ-UHFFFAOYSA-N 484.616 5.257 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cn4ccnc4)cc3)c2)cc1 44939112 QDGBTLAJTZLDFS-UHFFFAOYSA-N 452.558 5.734 0 40 JKAB Cc1ccc2c(Nc3ccc(Br)c(C)c3)c(C(=O)N3CCC(C)CC3)cnc2n1 49005440 OYOWWWNXEFVJTR-UHFFFAOYSA-N 453.384 5.625 0 40 JKAB CC(C)n1c(S[C@H](C)C(=O)Nc2cccc(CSc3ccccn3)c2)nc2ccccc2c1=O 62588301 SRRMRLJRYYLLNN-GOSISDBHSA-N 490.654 5.784 0 40 JKAB Nc1c(-c2nnc(SCC(=O)Nc3ccccc3F)n2C2CCCC2)sc2ncccc12 64370064 UWGVOIFVLBMRQA-UHFFFAOYSA-N 468.583 5.122 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccsc3c2=O)c1 67217072 ZDTVACCKOTZSDH-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB Cc1cccc(Cl)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1 67217703 FTCRBKAAIYBCHQ-UHFFFAOYSA-N 477.945 5.418 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccsc3c2=O)cc1C 67689985 XTUSRWQYOWCENU-UHFFFAOYSA-N 477.655 5.977 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1)c1ccc(Br)cc1 70503674 PFKGFJCCRCCVRN-UHFFFAOYSA-N 490.854 6.841 0 40 JKAB Cc1c(C(=O)CSc2nnc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)n2)c2ccccc2n1C 72341223 UUHPBFJZIXVHGH-UHFFFAOYSA-N 482.565 5.392 0 40 JKAB C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)c1ccc(Br)s1 87492922 RQWASYSRHJPCDG-JOCHJYFZSA-N 472.360 5.349 0 40 JKAB CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 95949894 OAWZVIXONSQALS-JWKSFHFVSA-N 482.749 7.920 0 40 JKAB CSc1cccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccccc3)cc2)c1 96324430 PMGCGXRPBHINPW-UHFFFAOYSA-N 488.638 5.255 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 100521617 ZFKLYIBAZVXTHY-BAVAKQCBSA-N 491.587 5.801 0 40 JKAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)c12 100761918 BTLSQERGIHDUNI-GRGXKFILSA-N 491.584 5.692 0 40 JKAB COc1ccc(Cn2c(SCc3ccccc3C)nc3cc(OC)c(OC)cc3c2=N)cc1Cl 100927376 KVDMRSFCONGQHJ-UHFFFAOYSA-N 496.032 5.844 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)C2=O)c1 106704693 CNHUBDXCFJVVEZ-QFEZKATASA-N 499.567 5.964 0 40 JKAB O=C(O)c1ccc(-c2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)o2)cc1Cl 107680052 HJHVMWVRFUAKTG-RWPZCVJISA-N 469.884 5.557 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(OCc2ccccc2)cc1 108041831 PHNZHHCPHVPFLX-UHFFFAOYSA-N 466.006 5.646 0 40 JKAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)Nc1cc(C(F)(F)F)ccc1Cl 113627583 OUVKKTXALZKEIQ-IRXDYDNUSA-N 494.922 5.545 0 40 JKAB CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118916631 CKDZWMVGDHGMFR-IZPGQEACSA-N 456.755 8.740 0 40 JKAB biogenic CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC(=O)O)[C@@H]3[C@@H](OC(C)=O)C[C@H]2C1 118926488 FWTXKFKWESMCHS-OPIMEYCVSA-N 476.654 5.620 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O 205763772 PIHGSDPRSFQXBJ-OEAKJJBVSA-N 461.539 5.407 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC[C@H](C)C4)cc3)cc2)c1 216328835 VTEBBOHXDUSCRL-NRFANRHFSA-N 477.630 5.280 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1 222674122 MMTGFNQBVPIVIZ-QHCPKHFHSA-N 499.836 5.031 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 222940566 WLRNDCRXJGTTLQ-OAHLLOKOSA-N 485.452 5.698 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223014909 HTJDUGODRHDMAS-HXUWFJFHSA-N 485.049 5.592 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 223129736 RLKHZKWIVJEVJR-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 223179086 CPXOFDBAWKSAPP-DEOSSOPVSA-N 499.438 5.457 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1c(F)cccc1Cl 223243559 PUQVQKPPFRSUMX-IBGZPJMESA-N 491.843 5.573 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 223315680 LWSDLTRMFRGSAO-CUNXSJBXSA-N 493.047 5.582 0 40 JKAB O=C(NCc1ccncc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223318608 VQTKHUVWCGLXGD-MUUNZHRXSA-N 499.998 5.200 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223407519 BCKAHTVTQSYGAS-LOSJGSFVSA-N 469.566 5.301 0 40 JKAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223428222 BVAGCYRAFDWNNY-MUUNZHRXSA-N 477.048 6.349 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 223442698 ZPOAOYBQHMQXBC-SANMLTNESA-N 478.633 5.225 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccncc1 223510709 YUWNNNDPAJJQLI-RRPNLBNLSA-N 461.594 5.593 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)cc1 223723052 GYNHUQKICSUDJL-VWLOTQADSA-N 483.439 5.621 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223767515 BNNSEXVPNWAAJC-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 223806875 FJQROQLTPNPFOW-SFHVURJKSA-N 493.500 6.011 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224009199 SVMKFRZRKMIYBW-JWQCQUIFSA-N 487.606 6.040 0 40 JKAB Cc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224204049 HRKBDZIXSGRJMK-FQEVSTJZSA-N 461.071 5.710 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224275824 AIGNTQBBISUTBL-NDEPHWFRSA-N 470.657 5.791 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 224388840 BHSXQXJIIXPEJL-RUZDIDTESA-N 497.466 6.091 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224409752 BRVBMAPPYIBWDR-KRWDZBQOSA-N 499.866 5.995 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)ccc1Cl 224443511 HKOVAUWKUITZHQ-ZEQRLZLVSA-N 462.981 6.150 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1c1ccc(Cl)cc1 224458704 CVRUEBHHBCQDQN-DHIUTWEWSA-N 465.409 6.356 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)cc2)S(C)(=O)=O)c(C)c1 224648822 FAQBVBBDHKQCFI-UHFFFAOYSA-N 498.604 6.421 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224896767 HFSKVYDSKATEMS-GOSISDBHSA-N 491.459 5.801 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 224911473 DOUWAPNBSVSRGF-QHCPKHFHSA-N 477.070 5.161 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224959125 OUVUHUOTWHCILV-NDEPHWFRSA-N 472.604 5.376 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1 225050589 IJNHHQKJHSDMRA-SXOMAYOGSA-N 467.642 5.655 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1Cl 225147029 SODWUPIATVTCFE-GOSISDBHSA-N 461.433 5.792 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225284160 UONRGDSYPXZGPC-HUUCEWRRSA-N 487.880 6.071 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1C 225300903 IUDIZLDPSHBDBK-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(CC)cc1 225510981 WMZKHBLSHWPCFK-LJAQVGFWSA-N 488.647 5.877 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225519463 IJKJEKPZSILEIQ-ATIYNZHBSA-N 499.655 5.611 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 225570684 GGGSLMBDVLURDA-AREMUKBSSA-N 472.629 5.057 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)c1 225595722 WBQHFAHOOLRHOX-GOSISDBHSA-N 481.489 5.785 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 225667354 RFVKTAWPNSHINO-BTYIYWSLSA-N 453.385 5.397 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225784763 FYCOCKZENYNALC-UHFFFAOYSA-N 479.410 5.527 0 40 JKAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)Nc1ccc(Oc2ccccc2)cc1 225832072 RRWMRKZQOKAWNA-UHFFFAOYSA-N 461.521 6.767 0 40 JKAB C[C@@H]1S[C@]2(C(=O)Nc3ccc(Br)cc32)N(c2ccc(Cl)c(Cl)c2)C1=O 226756880 IFJAVJHJQUUTPB-WNWIJWBNSA-N 458.164 5.029 0 40 JKAB O=C(C[C@H](Nc1ccc(OC(F)(F)F)cc1)c1ccc(Br)cc1)c1ccc(Cl)cc1 226757961 VZNJDYPTYUSJMH-FQEVSTJZSA-N 498.726 7.427 0 40 JKAB O=C(c1cccc(Cn2cncn2)c1)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257202856 ANRXDDZAFFGDKF-JOCHJYFZSA-N 480.494 5.103 0 40 JKAB Cc1cc(OC[C@@]2(CC(N)=O)CCCN(C(=O)c3ccc(-c4ccccc4F)o3)C2)ccc1Cl 257249749 JJQAMZPAHGCWCG-AREMUKBSSA-N 484.955 5.224 0 40 JKAB CC(C)c1ccc(CN(Cc2ccccc2)C(=O)COc2ccc(C(C)C)cc2C(=O)O)cc1 257272241 NBPCDVINMNHIDG-UHFFFAOYSA-N 459.586 6.239 0 40 JKAB Cc1ccc(Oc2cccc([C@@H]3CCCN(C(=O)c4ccccc4Cn4cccn4)C3)n2)cc1 257293431 QPKSJHNCHCFVKB-HSZRJFAPSA-N 452.558 5.447 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 260723091 WSKNFBCTKZATRU-ROUUACIJSA-N 473.090 5.232 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1C 260951518 YHKMWPKPKGEFCG-UQBPGWFLSA-N 499.032 5.099 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408554794 FRIPZPIFCICAJN-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1NC(=O)c1cccc(Cl)c1 408555142 DUYQYJSUQGAOOO-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(O[C@@H](C)C(=O)NCC(C)C)cc3)ccc21 408602722 IVTYJWJLHKEGAY-IBGZPJMESA-N 493.629 5.155 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2ccc(C)c(Cl)c2)cc1 408612247 UPZATBXCVCQYHI-NRFANRHFSA-N 485.049 5.290 0 40 JKAB O=C(COc1ccc(CNc2ccc(Cl)cc2Cl)cc1Br)Nc1ccccc1 408613560 YCOLWSQXJHJGPE-UHFFFAOYSA-N 480.189 6.386 0 40 JKAB CCc1cc(Br)ccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408640486 IWUCUEIJWRPHAG-LBPRGKRZSA-N 456.167 5.310 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1 408645336 LCTGQGJUQHUOGY-UHFFFAOYSA-N 493.346 6.207 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2cc(C)cc(C)c2)cc1 408648265 WQJDBBJAQTZNPP-UHFFFAOYSA-N 474.557 5.559 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccccc1Oc1ccccc1 408675313 HJZFTPQJGJOREB-UHFFFAOYSA-N 488.565 5.606 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(Br)cc2)c1C 408697416 HELHBMDQIFABDJ-UHFFFAOYSA-N 497.396 6.719 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccccc2)cc1Cl 408699246 VSNBKMWUSXCVTK-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB O=C(Nc1cccc(Br)c1)c1cc(-c2ccc(-c3ccccc3)cc2)n(-c2ccccc2)n1 408724015 CHQVXLUGOYPMKL-UHFFFAOYSA-N 494.392 7.221 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(-c4cc(C(=O)OC)ccc4Cl)o3)S2)cc1 408780763 JWPCEWDGVXDBQP-DNQIBQKISA-N 468.962 5.549 0 40 JKAB CCOc1ccc(NC(=O)c2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1 408978857 NTWFMSPFCXACES-UHFFFAOYSA-N 457.580 6.738 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2ccc(Cl)c(Cl)c2)cc1 409003889 LWXOUVMVHSSDTD-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@H](C)NC(=O)C(c2ccccc2)c2ccccc2)cc1C 409004602 XSJLFDYLEFVGNY-SFHVURJKSA-N 465.391 5.341 0 40 JKAB O=C1N/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C(=O)N1c1ccccc1 409010917 GGNNIEMHFYYVCA-DEDYPNTBSA-N 483.749 5.779 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)c(Cl)c2)c1 409093946 BWVJIBXIAISYHX-UHFFFAOYSA-N 483.424 6.204 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1 409097430 GQTJVFJXVFUCBQ-FYJGNVAPSA-N 482.945 5.674 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409109879 NDQSPVDSDNIAQI-UHFFFAOYSA-N 466.386 5.999 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1CCCc1ccccc1 409146960 LXCVXMKGUSHVQP-KGENOOAVSA-N 458.366 6.923 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(COc4cccc(C)c4)cc3)cc2)cc1 409177599 ATSKKUUSRVGXNA-UHFFFAOYSA-N 494.543 6.141 0 40 JKAB Cc1ccc(Cn2cc(/C=C3/SC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 409189324 JHCUQBYQODLUPT-ZVHZXABRSA-N 458.970 6.892 0 40 JKAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409211104 KUNACNUGABJJOJ-RQZCQDPDSA-N 496.766 5.285 0 40 JKAB Cc1cccc(Cn2cc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)c3ccccc32)c1 409250788 YEECVCGFFJAEMT-DHRITJCHSA-N 499.567 5.812 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCc1cccc(C)c1 409336848 QMQSCPQEUNILMD-UHFFFAOYSA-N 460.599 6.619 0 40 JKAB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Br 409347446 PSZAYDQBZDZXRH-ZDLGFXPLSA-N 493.354 5.050 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C2=O)c1 409348344 OWTRQEWQBFZEEJ-YSMPRRRNSA-N 495.604 5.981 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2Cl)cc1C 409409150 NKAYKTZWSWCNJU-UHFFFAOYSA-N 455.045 5.019 0 40 JKAB Cc1ccc(CN(CCC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)c(F)c2)O3)cc1 585267822 RSCRCLWODDCPIG-NDEPHWFRSA-N 495.978 5.841 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCCCn3ccnc3)ccc21 643572484 DKIQWFJUIKBVPL-UHFFFAOYSA-N 495.712 5.258 0 40 JKAB CCCCCN1CCC2(CCCCc3ccccc3OCCN(Cc3ccc(OC)cc3)C2)CC1 643581757 XQUDDVPHTODBTN-UHFFFAOYSA-N 478.721 6.575 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2-c2ccccc2)cc1 648662 BQNNYALULCMBIE-UHFFFAOYSA-N 472.570 5.150 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccc(F)cc3)cc12 878698 ZWKMETZJTSYMMY-UHFFFAOYSA-N 489.572 5.412 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 884543 PWVGVPQPYXQUIV-UHFFFAOYSA-N 477.611 5.084 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc1OC 994707 PGHJJCFWCVSGDW-UHFFFAOYSA-N 453.325 6.478 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)n(-c2ccccc2)n1 1035409 GBGMMFWFZHOHAT-UHFFFAOYSA-N 472.599 5.221 0 40 JKAB O=C(CCCc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1098002 YAXGYXOKSIIWCK-UHFFFAOYSA-N 470.403 5.212 0 40 JKAB CCCc1nc2sc3c(SCC(=O)NCc4ccccc4)ncnc3c2c2c1CCCC2 1241138 HASZARHRGQTYMT-UHFFFAOYSA-N 462.644 5.479 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)Nc1ccc(Cl)cc1 1324484 RMWGVMRSPNNNLA-UHFFFAOYSA-N 453.926 6.034 0 40 JKAB CCC(=O)Nc1cccc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@H](C)C4)c1 1326295 ULXUMGZMJBLFHR-ZDUSSCGKSA-N 454.621 5.204 0 40 JKAB Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2cccc(F)c2)cc1 1331643 DMUYSOAICWCNFU-HHHXNRCGSA-N 472.585 5.829 0 40 JKAB CCc1ccc(Oc2coc3cc(OCc4ccc(Br)cc4)ccc3c2=O)cc1 1775166 KLUVKHRFMUJWFO-UHFFFAOYSA-N 451.316 6.489 0 40 JKAB Cc1ccc(C)c(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)c2)c1 1785699 XWDUIZUWYQIHDW-UHFFFAOYSA-N 473.960 5.030 0 40 JKAB CC(C)c1nc2sc3c(SCC(=O)Nc4ccc(Cl)cc4)ncnc3c2c2c1CCCC2 1794044 CBEDMMMOSCSVAP-UHFFFAOYSA-N 483.062 6.626 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2-c2ccccc2C)C2(CCCCC2)Cc2ccccc2-3)cc1 1830295 POGBJIWPNKMTBK-UHFFFAOYSA-N 492.688 7.567 0 40 JKAB C[C@@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12)c1ccccc1 2105334 KPLRYMPBLXBQSZ-GOSISDBHSA-N 487.441 7.453 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(c2cccc(C(F)(F)F)c2)C4)cc1 2117842 VZVMGIOKYGNCTD-UHFFFAOYSA-N 453.416 5.844 0 40 JKAB biogenic COc1ccc(/C=C/C(=O)N2c3cc(OC)ccc3-c3c(ssc3=S)C2(C)C)cc1 2288350 ZWHXMMMLJPSJQZ-KPKJPENVSA-N 455.626 6.518 0 40 JKAB CCc1nc(SCC(=O)Nc2ccc(Br)cc2)c2c3c(sc2n1)COC(C)(C)C3 2327261 BYGBDZPXDRKOKT-UHFFFAOYSA-N 492.464 5.598 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1c1ccc(Cl)cn1 2413303 KXGRPOCFZURCDV-LJQANCHMSA-N 457.700 5.898 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc(F)cc2)N1Cc1ccco1 2423754 QRICNQVBDPPRFF-IBGZPJMESA-N 454.251 5.033 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2ccccc2F)cc1 2442947 UBWLTTPHMMLXRT-DEOSSOPVSA-N 477.919 5.690 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccc(Br)cc1 2448893 XDVLHKIYPDEPGE-UHFFFAOYSA-N 451.349 5.067 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)c1cc(C)c(C)cc1C 2617259 OYVSCIZNFVWDFP-UHFFFAOYSA-N 469.626 6.477 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(CNS(=O)(=O)c3c(C)c(C)cc(C)c3C)cc2)c(C)c1 2631243 WBRGDKWDPYGAAE-UHFFFAOYSA-N 464.631 5.576 0 40 JKAB COc1cc(/C=C(\C#N)C(=O)Nc2cccc3ncccc23)ccc1OCc1ccc(F)cc1 2632864 JUNMLVXDCQQNCO-XSFVSMFZSA-N 453.473 5.507 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)c3ccccc32)cc1 2694141 BPMLTMVUGJZBFF-UHFFFAOYSA-N 488.609 5.079 0 40 JKAB Nc1c(C(=O)c2ccccc2)sc(Nc2cccc(Cl)c2)c1S(=O)(=O)c1ccccc1 2699184 SYFIRHWHNMKJSK-UHFFFAOYSA-N 468.987 5.791 0 40 JKAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Cl)c1OCCOc1ccccc1C 2994638 SVPBLYVIPXZZNI-RCCKNPSSSA-N 463.917 5.459 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3011201 VCSLGPJIHZYPRS-UGSOOPFHSA-N 499.276 5.831 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)c(C)c4)c3N2)cc1OC 3012400 PQPVJEHOYMLWMF-NQIIRXRSSA-N 474.483 5.430 0 40 JKAB O=C(N[C@@H](COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)c1ccccc1)c1ccccc1 3139609 QOLLJIZFJSIJDJ-SVBPBHIXSA-N 479.532 5.240 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1c(F)c(F)c(C(=O)Nc2ccc3ccccc3c2)c(F)c1F 3143131 HRPIGOMAYWJXBS-UHFFFAOYSA-N 488.440 7.054 0 40 JKAB CCN(C(=O)c1ccccc1O)[C@H](C(=O)Nc1c(C)cccc1C)c1ccc(Cl)cc1Cl 3146506 MNMZNLZMEKKUKS-QHCPKHFHSA-N 471.384 6.158 0 40 JKAB O=C(Nc1cccc(-c2csc(NC(=O)c3ccc4ccccc4c3)n2)c1)c1ccc2ccccc2c1 3200960 UFZKPNGFOGKDIO-UHFFFAOYSA-N 499.595 7.621 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1 3226187 PKJXBNOHEPIJLH-UHFFFAOYSA-N 477.589 6.585 0 40 JKAB O=S(=O)(Nc1ccc(Cl)cc1)c1cccc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)c1 3265915 KNVBGFUZADYJHW-UHFFFAOYSA-N 496.017 5.339 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C2C(Cl)=CC(Cl)=CN2[C@@H]3c2cccc3ccccc23)cc1 3290065 DPKIPRCBNSHJJB-RUZDIDTESA-N 471.391 7.294 0 40 JKAB COC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccccc2c1=O 3314778 PHFAHJWRHQCUJY-CHWSQXEVSA-N 466.390 5.030 0 40 JKAB O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccc(OCc2ccccc2)cc1 3338533 JAPLMPIZFVPVGL-UHFFFAOYSA-N 466.493 5.499 0 40 JKAB O=C(COC(=O)c1cccc(Oc2ccccc2)c1)COC(=O)c1cccc(Oc2ccccc2)c1 3342178 VQGVEAYFZRZBRU-UHFFFAOYSA-N 482.488 5.854 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(CSc4nc(C)cs4)[nH]c(=O)c3c2C)c(C)c1 3346794 NPHMOWSXNNWVOU-UHFFFAOYSA-N 456.618 5.219 0 40 JKAB COc1cc(CN(C)c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)ccc1OC(F)F 3380211 QKNAIUAPMMCYOR-UHFFFAOYSA-N 482.556 5.879 0 40 JKAB FC(F)(F)c1cccc(-c2nnn(-c3nc(-c4cccs4)nc4sc5c(c34)CCCC5)n2)c1 3405774 OWAQGCSQOXDCGR-UHFFFAOYSA-N 484.532 5.960 0 40 JKAB COC(=O)c1ccc(CNc2nc(CSc3ccccc3)nc3sc4c(c23)CCC4)cc1 3410992 CFHMTQCUUPUVDT-UHFFFAOYSA-N 461.612 5.871 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc(Cl)c1OC(=O)c1ccccc1 3672150 SGIFGPFSOURZGD-XDHOZWIPSA-N 468.292 5.566 0 40 JKAB Cc1c(Cl)cccc1-c1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)o1 3764353 RBPJBIDBMIBKMZ-ODCIPOBUSA-N 488.348 6.527 0 40 JKAB O=C1O[C@@H]2[C@H](O1)[C@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 5663304 MVZKHKCLZYSPPH-COWFKMKXSA-N 470.524 5.974 0 40 JKAB CC(=O)Oc1c(/C=C\c2ccccc2)c(OC(C)=O)c2cc(Br)ccc2c1OC(C)=O 5699409 ZTCYOANWJZMHPA-LUAWRHEFSA-N 483.314 5.549 0 40 JKAB COc1ccc2nc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)c(C)cc2c1 6195074 LYUGWTZFRUURFK-UHFFFAOYSA-N 479.026 7.127 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)Nc3c(C)cccc3C)nc3ccccc3c2=O)cc1 6601784 XCOOQRGEHHANTQ-IBGZPJMESA-N 473.598 5.521 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Br)cc1 6878347 CDOVHAPOWJEHAD-UHFFFAOYSA-N 497.418 5.524 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC45CC6CC(CC(C6)C4)C5)c3N2)cc1 7059384 ZMFMOZDOVZHYCT-GNHJQAFXSA-N 474.527 5.251 0 40 JKAB O=C1[C@H](Oc2ccc(Cl)cc2)[C@@H](c2ccc3c(c2)OCO3)N1c1cccc(C(F)(F)F)c1 8430543 XFMPQJNEXNNEOX-NHCUHLMSSA-N 461.823 5.623 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2ccc(S(=O)(=O)N3CCCCC3)cn2)c2ccccc2)c1 8719215 JRRUKHNSSYDOTO-RUZDIDTESA-N 495.670 5.345 0 40 JKAB O=C1N(Cc2ccc(Br)cc2F)c2ccccc2S(=O)(=O)N1c1ccc(F)cc1 8757108 IYCJQHWILLEIAE-UHFFFAOYSA-N 479.302 5.063 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3Cc3cccc(Cl)c3)CC2=O)c1 8828310 OJXRGMDPXBKYJE-SFHVURJKSA-N 461.949 5.276 0 40 JKAB COc1cc(NC(=O)c2cc(Br)ccc2Cl)ccc1NC(=O)c1cccs1 8832302 RSRIBXCGDQDTKI-UHFFFAOYSA-N 465.756 5.677 0 40 JKAB CCN(CC)C(=O)[C@@H](Sc1nnc(-c2ccccc2OC)n1-c1ccccc1)c1ccccc1 8861812 GRUHLPQBVIMYJU-DEOSSOPVSA-N 472.614 5.645 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c3oc4c(c3c2)C(=O)CC(C)(C)C4)c1 8870319 VIKLXXQBGXSUBE-UHFFFAOYSA-N 496.614 5.275 0 40 JKAB O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1sc2cc(Cl)ccc2c1Cl 8895314 PWEPZQCFEKCOGE-UHFFFAOYSA-N 483.751 7.007 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)COc2ccc(Cl)cc2)cc1 8924205 KTZCLSUNXQWGQM-UHFFFAOYSA-N 450.991 6.084 0 40 JKAB COc1cc(C(=O)Nc2ccc(Sc3cc(C)ccc3C)cc2)cc(Cl)c1OCC(N)=O 9112326 QJNZIQCAGQWEIK-UHFFFAOYSA-N 470.978 5.233 0 40 JKAB COc1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1 9144640 TWYPUWNMMWMTAD-OHYPFYFLSA-N 481.577 6.666 0 40 JKAB C[C@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 9221352 QDRAWJVQHHCFAQ-INIZCTEOSA-N 475.540 5.001 0 40 JKAB CCN1CCN(c2nc(SC)nc3c2sc2nc(CC(C)C)c4c(c23)CC(C)(C)OC4)CC1 9234622 QRNLLTHWBUJSMF-UHFFFAOYSA-N 485.723 5.153 0 40 JKAB O=C(O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 9288511 HFBAJRLMJHFAFC-HSZRJFAPSA-N 451.309 5.772 0 40 JKAB COc1ccc(OC)c([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=S)Nc2ccccc2)c1 9310015 GAKZKXVTOTVGFL-QFIPXVFZSA-N 496.430 6.014 0 40 JKAB CCN(CC)C(=O)Oc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1-c1ccccc1 9323544 IBKGRIAIGSPIOZ-UHFFFAOYSA-N 483.520 6.722 0 40 JKAB biogenic C[C@@H](NC(=O)c1cccc(Cl)c1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl 9375334 DCNMIVOYHOLVSK-CQSZACIVSA-N 458.776 6.536 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)c(Cl)c1 9390540 BEOYJDGOPDWMOZ-UHFFFAOYSA-N 464.399 6.606 0 40 JKAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1cccnc1 9403383 KXDZZXKEJWDOLY-BEFAXECRSA-N 473.549 5.424 0 40 JKAB CC(C)c1nc2sc3c(=O)n(Cc4ccccc4Cl)cnc3c2c2c1COC(C)(C)C2 9423961 BGFRLXXFVAORGL-UHFFFAOYSA-N 453.995 5.683 0 40 JKAB COc1ccc([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccccc2)cc1OC 9428296 ZZGHWJHTNRUFBY-DEOSSOPVSA-N 490.357 5.606 0 40 JKAB Cc1ccc(C)c(-c2csc(Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)n2)c1 9601662 JITMBHVWDFUECG-UHFFFAOYSA-N 465.604 5.378 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)Nc1ccc(OC(F)F)cc1 9704142 NJVYXGXSEDPATA-UHFFFAOYSA-N 467.906 5.937 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccccc3C)c3ccc(CC)cc3c2=O)cc1 9855942 IJJYCCACNWHZOB-UHFFFAOYSA-N 452.554 5.304 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(CN4CCCCC4)n3-c3ccc(F)cc3)cs2)c1 9882021 QYTTWJMHJVWPMZ-UHFFFAOYSA-N 495.649 5.817 0 40 JKAB CCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(=O)CCc3ccccc3)n2)cc1 9948633 ZMTRBFNTMWCOAI-UHFFFAOYSA-N 499.615 5.573 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)CCc3ncc(-c4ccc(C)c(C)c4)o3)n2)c1 10188771 BNMCNGMWDBNWPP-UHFFFAOYSA-N 463.559 5.670 0 40 JKAB CC(C)OCCCn1c(S[C@@H](C)C(=O)N(C)C2CCCCC2)nc2cc(Cl)ccc2c1=O 10345596 ZVXXMYDWZDJZFT-KRWDZBQOSA-N 480.074 5.137 0 40 JKAB COCCN(Cc1cccs1)C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12 11495916 CNHDXGQMCASMRS-UHFFFAOYSA-N 473.620 5.326 0 40 JKAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1cccc(C(F)(F)F)c1 11757734 GYJCKRBMGYJRCF-UHFFFAOYSA-N 468.500 6.075 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CCOc2cc(C)cc(C)c2)CC1=O 12062083 DWVORTXOUNNKOT-FQEVSTJZSA-N 490.003 5.915 0 40 JKAB COc1cc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cccs4)=NN32)cc(OC)c1OC 12196853 BFPJVHZNSBXELR-BXKMTCNYSA-N 452.532 5.025 0 40 JKAB O=C1C(Nc2ccc(F)cc2)=C[C@@H](c2ccc3oc4ccccc4c3c2)N1c1ccc(F)cc1 12360272 KPNSHUAUBZHNPN-VWLOTQADSA-N 452.460 6.948 0 40 JKAB CCNc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cccc4cccc(c34)C2=O)cc1 12524129 WAFBFZISZAGXGH-VWLOTQADSA-N 463.537 5.118 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(Cl)c([C@@H]3Nc4ccccc4-c4nc5ccccc5n43)cc12 12560077 KBEPRFARHKIRHO-AREMUKBSSA-N 462.944 6.371 0 40 JKAB Clc1ccc(/C=C2\CCc3cnn(-c4nc(-c5ccc(Cl)cc5Cl)cs4)c32)cc1 12600295 FUCJXYRHRHPBRL-NTEUORMPSA-N 458.801 7.443 0 40 JKAB O=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCN(c2ccccc2Cl)CC1 12615318 OMWALZQMTQAELV-RGMRCXJASA-N 451.836 5.113 0 40 JKAB CCOc1ccc2c(=O)c(-c3cscn3)c(/C=C/c3cc(OC)c(OC)c(OC)c3)oc2c1 12981383 FWNYNZRLIRLVRS-RMKNXTFCSA-N 465.527 5.511 0 40 JKAB CCOc1ccccc1N(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1 13026434 OIYRNPCHFKZCPK-SANMLTNESA-N 492.572 5.142 0 40 JKAB CC(C)Cc1ccc([C@H](C)c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)cc1 13030873 WWRKDMKBVGGVNX-QHCPKHFHSA-N 453.630 6.828 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccccc3N3CCCC3)[C@H]2c2ccccc2)cc1 13108266 TZFCLGTUGGECCG-RBJSKKJNSA-N 469.585 5.418 0 40 JKAB O=C(CCc1ccsc1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 13109238 DWRNBHFHLCWRPP-SFHVURJKSA-N 477.449 5.779 0 40 JKAB Cc1nc(-c2cccc(N[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2)cs1 13113482 AVVUELOYYNGEGI-HNNXBMFYSA-N 490.551 5.413 0 40 JKAB O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1nc(-c2ccccc2)cs1)C1CCCCC1 13149426 AOEIOZDSIGGYBA-UHFFFAOYSA-N 498.492 7.827 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 13500175 CDRASARZEAXCHK-XMMPIXPASA-N 480.657 5.344 0 40 JKAB CCOc1ccc(N2C(=S)N(CC)C(=O)/C2=C\c2cc(Cl)cc(OC)c2OCC)cc1 13913937 XJDZDHRQXIHMFE-CPNJWEJPSA-N 460.983 5.141 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1 14108301 VZLPALAELYKKQC-UHFFFAOYSA-N 479.606 5.013 0 40 JKAB Cc1cc(C)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 14135525 WLYJEOXVQISYKI-UHFFFAOYSA-N 471.022 5.137 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc([C@@H](C)Oc2ccc(F)cc2)o1 14201367 MDHSZEUXLSYYFD-UONOGXRCSA-N 472.567 5.270 0 40 JKAB O=C(Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1)c1ccco1 14277609 QNCRGUPHQVCSCS-UHFFFAOYSA-N 478.165 6.334 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2Cl)CC1 14279255 UGEIGBPBRQYDEM-UHFFFAOYSA-N 485.209 5.067 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2C[C@H](C)N(C(=O)C(C)C)c3ccccc32)cc1 14607272 CDLDUTSPDXFZBO-LVXARBLLSA-N 462.615 5.713 0 40 JKAB Clc1cccc(N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(Cl)cc2Cl)c1 14920690 HGLOMCXWYMFQOC-OAQYLSRUSA-N 480.620 7.765 0 40 JKAB CC(C)C(=O)Nc1ccc(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 15561075 SROJRSLCMWOLES-HSZRJFAPSA-N 463.965 5.434 0 40 JKAB Cc1ccc(NC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 15675780 KAHYUKPCSCRQRZ-IBGZPJMESA-N 468.439 5.118 0 40 JKAB biogenic,in-vitro CCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c1 16693181 ZDUKZQDCZMWFQB-UHFFFAOYSA-N 481.581 5.408 0 40 JKAB CCc1ccc(NC(=O)[C@@H](CC)n2cnc3sc(C)c(-c4ccc(C)c(C)c4)c3c2=O)cc1 16895671 ZADCZXREFJMKTE-JOCHJYFZSA-N 459.615 6.202 0 40 JKAB COc1ccc(C(=O)Oc2ccc([C@H]3NC(=O)c4c(sc5c4CC[C@H](C(C)(C)C)C5)N3)cc2)cc1 17086036 SQQDYUWMJZJGNC-UUOWRZLLSA-N 490.625 5.981 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1OCc1ccc(C)cc1 17086301 JUTMBOYVUUPESM-AREMUKBSSA-N 481.556 5.102 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccs2)n2nc(SCc3ccccc3F)nc2N1 17243360 JAEWKCHDALXCJS-FQEVSTJZSA-N 478.578 5.094 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 18254346 LHACWUWHFWWUMI-UHFFFAOYSA-N 469.393 6.541 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 19820463 HLTKOPOHYIPMBU-DNQXCXABSA-N 473.960 5.048 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 20039478 IMJJJSLEMJZBOB-DEOSSOPVSA-N 487.021 5.862 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(CSc3nc4ccc(OC)cc4[nH]3)cc2)cc1 20096335 SLXQUJUWAGUTLI-UHFFFAOYSA-N 461.543 5.293 0 40 JKAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 20111622 UZHUWEDMZJADMK-FQEVSTJZSA-N 457.614 6.919 0 40 JKAB COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4cccc(Cl)c4)CC3)c2c1 20382122 ZGBDMHVCNYKFNZ-UHFFFAOYSA-N 494.016 5.056 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(OC)c(C)c4)ccc3s2)cc1 20448007 OHWRWEHWNDQCOX-UHFFFAOYSA-N 494.638 5.858 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2cccc(Br)c2)cc1 22276284 DNAWBFQIMSSHIK-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1C 22529526 NPVMNRJYBPAILZ-UHFFFAOYSA-N 452.576 5.354 0 40 JKAB COc1ccc(-c2c(C)nn3c2nnc2c(=O)n(-c4ccc(Cl)c(C(F)(F)F)c4)ccc23)cc1 22610779 WLELAOBYCBTYRQ-UHFFFAOYSA-N 485.853 5.085 0 40 JKAB COc1ccc(-c2nn(-c3ccc(C)c(Cl)c3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 22820201 WORPXXIMCKZOMS-UHFFFAOYSA-N 499.394 6.856 0 40 JKAB Cc1nnc(SCC(=O)N2CCCC[C@H]2c2nc3ccccc3s2)n1Cc1ccccc1 24385862 JAEDSLAYQUYPJA-FQEVSTJZSA-N 463.632 5.090 0 40 JKAB Cc1ccc2nc(COc3cccc(C(=O)N4CC=C(c5c[nH]c6ncccc56)CC4)c3)cn2c1 25613119 FFLGQKGQYGOZSX-UHFFFAOYSA-N 463.541 5.028 0 40 JKAB O=C(Nc1s/c(=N\c2ccccc2)n(-c2ccccc2)c1-c1ccccc1)c1ccc(Cl)cc1 26688293 UYHJRWWGDZEZMB-HYOGKJQXSA-N 482.008 7.344 0 40 JKAB CCC(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccc(Cl)cc4)nn13)CCCC2 27526414 IWARJJOMDDYUCZ-UHFFFAOYSA-N 468.384 6.618 0 40 JKAB CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2cc(Cl)cc(Cl)c2)c1=O 28537730 MIRDFTVJQQWXRG-UHFFFAOYSA-N 467.378 5.018 0 40 JKAB COc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 32127907 CGGPQINCJLYGKT-UHFFFAOYSA-N 453.523 5.783 0 40 JKAB O=C(Oc1cccc(Br)c1)c1nc(SCc2ccc(F)cc2)ncc1Cl 32623459 CZAGLVWPIURGTG-UHFFFAOYSA-N 453.720 5.543 0 40 JKAB CCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1cccc(Cl)c1 32707886 QKVZGEFKEYHSGG-UHFFFAOYSA-N 453.980 5.133 0 40 JKAB COc1cccc(CSc2nc3c(sc(=S)n3-c3cc(Cl)ccc3OC)c(=O)[nH]2)c1 32948688 DPUDRGZHXANQDZ-UHFFFAOYSA-N 478.020 5.468 0 40 JKAB COc1ccc(CN(C(=O)c2ccc3c(c2)NC(=O)CS3)[C@@H](C)Cc2cccs2)cc1 32988507 QXQQLGMBWIKYOR-INIZCTEOSA-N 452.601 5.075 0 40 JKAB CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2cccnc2)[C@@H]3c2ccc(OCC)cc2)cc1 33751581 IYIGHXPUIHZNBE-NJUWDXQOSA-N 481.596 6.316 0 40 JKAB CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CC[C@@H](C)OC(=O)Nc1ccccc1 35361121 YELQRGZMVJTXOF-SHWIEXMCSA-N 451.695 8.929 0 40 JKAB O=C1c2ccccc2-c2nc(=O)c3sc4nc(C(F)(F)F)cc(-c5ccc(F)cc5)c4c3n21 36611805 RUDIZUREBUFTTA-UHFFFAOYSA-N 467.403 5.500 0 40 JKAB CCCc1c(C(=O)Nc2cc(Cl)ccc2OC)nnn1-c1ccc2noc(-c3ccccc3)c2c1 36635951 MVEQYXKVUKDNLN-UHFFFAOYSA-N 487.947 5.942 0 40 JKAB Brc1ccc(/C=C2/CCCC3=C2N=C2N=CNN2[C@@H]3c2ccc(Br)cc2)cc1 38161439 IDIPILJMXMOMNM-MJGOQDMVSA-N 498.222 5.992 0 40 JKAB O=C(Nc1ccc(I)cc1)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 38834826 JBYPQWOVUOCMLY-AWEZNQCLSA-N 489.184 5.449 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccc(OC(F)(F)F)cc1)Nc1ccccc1 44087916 WQPZIMIDDSPTMM-UHFFFAOYSA-N 469.488 6.169 0 40 JKAB O=C(N[C@@H](Cc1cc(Br)ccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320561 YJCGOPPJEFZTNP-QFIPXVFZSA-N 484.321 5.123 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1C 44792157 HXRDWOXCEBAVKA-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3cc2OC)cc1 44850412 LHCHYABGTDBQDG-UHFFFAOYSA-N 476.554 5.219 0 40 JKAB Cc1ccc2c(Nc3ccc(Br)c(C)c3)c(C(=O)N3CCCC[C@@H]3C)cnc2n1 49005209 JCYYOCKANJPVPY-INIZCTEOSA-N 453.384 5.767 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1)NCc1cccc(C(F)(F)F)c1 57487332 LJAJRQMIBWLSKB-UHFFFAOYSA-N 460.843 5.194 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)c1 59483447 BJGRIRDVSNIJNX-UHFFFAOYSA-N 497.573 5.436 0 40 JKAB Cc1noc2nc(-c3ccco3)cc(C(=O)N3CCCC[C@H]3c3ncc(-c4cccc(F)c4)[nH]3)c12 65594661 WSLHEKSRKJXKNT-NRFANRHFSA-N 471.492 5.688 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1nc2ccccc2s1 67216544 NLFDDESQDIWGOI-UHFFFAOYSA-N 485.015 5.441 0 40 JKAB CC(C)Oc1ccc(-c2noc(-c3cn(-c4ccc(Cl)cc4)c(=O)c4ccccc34)n2)cc1 67245400 GCGSIZALPOKTQO-UHFFFAOYSA-N 457.917 6.148 0 40 JKAB COc1ccc(C=O)cc1Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3F)c12 67334604 ITQAPQKPMBALSF-UHFFFAOYSA-N 476.554 5.721 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2ccsc2c1=O 67689811 UDLOZUBFCASKST-UHFFFAOYSA-N 486.018 5.208 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3c(Cl)ccc4sc(-n5nc(C)cc5C)nc34)CC2)cc1 72230150 VPSCMNYYFLXWEK-UHFFFAOYSA-N 480.037 5.277 0 40 JKAB Cc1ccc(-c2noc(-c3cccc(NC(=O)[C@@H]4CC(=O)N(c5ccc(C)cc5)C4)c3)n2)cc1 72242802 SCVQYDLDEWUXGD-OAQYLSRUSA-N 452.514 5.012 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cccc(Br)c3)C2)cc1 89632061 YCTMCWQSSDHHOQ-QHCPKHFHSA-N 469.404 5.606 0 40 JKAB CCOc1cc(C(=O)N2CCC[C@@H]2c2nc(-c3ccc(C)cc3)no2)cc(OCC)c1OCC 98212191 VQZVJLCURKAFSG-HXUWFJFHSA-N 465.550 5.218 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)C3CC3)[C@@H](c3ccc(Cl)cc3Cl)C2=C(O)C1 102486032 QNFKEFNYQKNBHA-QHCPKHFHSA-N 455.385 7.196 0 40 JKAB CCOc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1 102622043 IDWZOJHSJUIOBE-JOCHJYFZSA-N 458.480 6.440 0 40 JKAB C[C@@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccs1 103060787 ZUIMXOACTKVJSS-YLFCFFPRSA-N 473.067 6.388 0 40 JKAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@@H]1c1c(OC)ccc2ccccc12 103828987 DEJFJZLZUNZBII-VWLOTQADSA-N 489.597 5.058 0 40 JKAB Cn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cc2cc(Cl)ccc2o1 107651931 QWTJRDBHBOLJKC-UHFFFAOYSA-N 455.952 5.222 0 40 JKAB Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](c5ccccc5)CC[C@H]4C3=O)c2)c(C)c1 138990935 DZUUQLJEPQSGLU-GPUOULLFSA-N 453.538 5.596 0 40 JKAB CC(=O)O[Sn](CC1CCCCC1)(CC1CCCCC1)CC1CCCCC1 195999514 BACXIDFFEKPROR-UHFFFAOYSA-M 469.298 7.236 0 40 JKAB Cc1ccc(Br)cc1NC(=O)/C(=C/c1cccnc1Cl)C(=O)Nc1ccccc1 215742141 GDLFOASEXPOZGB-LDADJPATSA-N 470.754 5.467 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC(C)C)c(Br)c1 222444678 IOMNZUJEYIOKGL-JOCHJYFZSA-N 489.454 5.031 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222491125 WAKWNRTWANXGOD-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 222542184 MWMJOUXUUYHNKM-RDPSFJRHSA-N 456.652 5.041 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 222564711 MTPSMHDHVGQQTO-RDGATRHJSA-N 454.680 5.301 0 40 JKAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc(Br)c1OC 222662465 RUVFSRKXUBWRSG-MDASCCDHSA-N 462.413 5.231 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c2cccc(C)c2C)cc1 222924643 UPNOVYFLXSJQAM-QHCPKHFHSA-N 490.669 5.563 0 40 JKAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223219962 NQDGNKUIEFGEKJ-MHZLTWQESA-N 476.592 5.151 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2cccc(Cl)c2C)cc1 223411339 LMGRYVRVEKPFQE-QFIPXVFZSA-N 499.076 5.955 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)o1 223477998 JZAGGSSUIYIIRQ-ZEQRLZLVSA-N 460.990 5.871 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)o1 223556141 FSTPHSPHUSWMFJ-DNQXCXABSA-N 460.990 5.871 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223751849 XZJWXEUHTSEQBD-LOSJGSFVSA-N 458.587 5.327 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2)cc1 223772164 IDTBSOGCFHXTIH-UIOOFZCWSA-N 470.598 5.457 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 223831758 KQUHBQZDKGINGY-QGZVFWFLSA-N 479.473 5.703 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223834049 FEOPWZLGZCZZSD-RPBOFIJWSA-N 485.565 5.616 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)OC)c2)cc1 223840753 JQTBIRHTRLVTQY-UIOOFZCWSA-N 498.608 5.235 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)c1 223881677 AFIADQOJBVFHRY-BJKOFHAPSA-N 471.538 5.011 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 223940327 JKSPESYKKPWAAQ-HNNXBMFYSA-N 483.823 5.502 0 40 JKAB CCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 223968290 FQOOGVNQYOPRJD-UHFFFAOYSA-N 487.021 5.129 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1 224024670 IMVCOCDLJOUVJK-AREMUKBSSA-N 452.639 5.475 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 224099836 RZVHVGNCPJWCTF-LJQANCHMSA-N 497.433 5.171 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 224104678 RHRGIHARMDPBPW-MHZLTWQESA-N 477.048 5.747 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccccc1OC 224242568 WBHPOQHDFMXAIB-UHFFFAOYSA-N 465.855 6.207 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1C 224260256 DMAYRDNFUUBLPY-JWQCQUIFSA-N 481.650 6.276 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1 224370890 CZCKLCULIFIKSL-VWLOTQADSA-N 493.445 5.158 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224378443 BLEKAGPCJPLIEE-MHZLTWQESA-N 491.075 6.054 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 224568351 ZOSODMZHJNHEHU-XMMPIXPASA-N 489.081 5.697 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1 224597096 VHFUKELSLCGBGB-HHHXNRCGSA-N 464.650 5.617 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 224618294 VADDHZZOCCBNLN-XMMPIXPASA-N 459.030 5.387 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1COC(C)C 224721903 SNQYITQFPLRNNU-UHFFFAOYSA-N 451.950 6.147 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@@H](C)C(=O)NC2CCCCC2)c1 224730191 GZFROPMTYOOYCK-QFIPXVFZSA-N 464.650 5.538 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(OC)c(CN(c3ccc(F)cc3)S(C)(=O)=O)c2)cc1 224763076 AGTUGYBKISNDPB-UHFFFAOYSA-N 484.593 5.395 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)c1 224831627 KIVLBEZBZDPSCP-UIOOFZCWSA-N 485.613 5.078 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 224939183 LJOXVNCAAMGDGY-MHZLTWQESA-N 493.022 5.721 0 40 JKAB CCn1c(=O)sc2cc(NC(=O)c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)ccc21 225113641 OJUHAGZDUWMZHE-UHFFFAOYSA-N 485.653 5.790 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c(C)n1C 225127714 JIKLLIWRTQKGLF-PKTZIBPZSA-N 482.053 5.462 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225289831 ANJSFTVVIOMEER-SSEXGKCCSA-N 498.667 5.771 0 40 JKAB O=C1CCCN1c1ccc(NC(=S)NCCSCc2c(Cl)cccc2Cl)cc1 225365665 DQXHUEGRLXRLIO-UHFFFAOYSA-N 454.448 5.340 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1C1CCCCC1 225502645 IWEYVIFLPQZVTI-KAYWLYCHSA-N 487.673 5.616 0 40 JKAB CSc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccc(C)cc3)n2)cc1 225533663 ZBBOBVFTYGTSCX-UHFFFAOYSA-N 472.595 5.758 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 225632520 YEUHJSAEFMAGQP-CQSZACIVSA-N 473.853 5.681 0 40 JKAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4cc(-c5ccc(Cl)cc5)on4)cc32)cc1 225898672 RGLNATNLOGYBEV-UHFFFAOYSA-N 473.916 5.459 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)c1cc2cc(N(C)S(C)(=O)=O)ccc2s1 226090887 PRBZHQIOILAMMR-UHFFFAOYSA-N 481.437 5.183 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 247744634 PAYZITFDTRNZCS-XQUALCHDSA-N 489.358 5.266 0 40 JKAB CC(C)(C)[C@@H]1CC[C@@H]2OCCOCCO[C@@H]3C[C@H](C(C)(C)C)CC[C@H]3OCCOCCO[C@@H]2C1 250708587 QQCYFUYEXBIXFJ-JMLBKQIVSA-N 484.718 5.266 0 40 JKAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCCN(C(=O)c4cccc(Cn5ccnc5)c4)[C@H]3C[C@@H]21 257205485 AZHKIHYIBDJJAH-NLJWQWLVSA-N 492.019 5.507 0 40 JKAB Cc1nc2ccc(Cl)cn2c1C(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257208217 BLENINSKJGBOKO-QGZVFWFLSA-N 469.372 5.548 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccccc3)ccc2O1 257218363 DCWBEDMURITTBO-MUUNZHRXSA-N 477.988 5.322 0 40 JKAB C[C@@]1(Cc2ccccc2)Cc2cc(CCC(=O)N(CCC(=O)O)Cc3ccc(Cl)cc3)ccc2O1 257248490 JDWOSDLYWVKZFJ-GDLZYMKVSA-N 492.015 5.712 0 40 JKAB COc1cc(CCc2nc(N3CCC[C@H]3c3ccc(Br)cc3)ncc2C(=O)O)ccc1C 257311476 UJQCPORPAPJKKL-QFIPXVFZSA-N 496.405 5.381 0 40 JKAB CCCCCC(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1 257337072 YRGNCQBSHNMCDJ-MUUNZHRXSA-N 485.068 5.957 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[P@](=O)(Nc1ccc(I)cc1)c1ccccc1 263621549 MNWHLNQVAAYCJK-RLLIMONSSA-N 497.357 6.699 0 40 JKAB CCCCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 408529641 IUUQVBGZKQITSM-UHFFFAOYSA-N 494.657 5.218 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1OCc1ccccc1 408587846 VCBXDAWEWLOTOH-UHFFFAOYSA-N 461.153 6.043 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)Cc2ccccc2)cc1 408624312 SFAAMPFVVSWFBH-UHFFFAOYSA-N 493.412 5.222 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)O)n[nH]1 408631345 HVBSXIZHXMXMGJ-MTJSOVHGSA-N 495.944 5.814 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1cccc2ccccc12)Nc1ccc(Cl)c(Cl)c1 408661110 BDGHEAVTNDIGKP-UHFFFAOYSA-N 459.329 5.437 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccccc3Cl)cc2)c1 408667840 ROMXLTQXCUJTIC-UHFFFAOYSA-N 480.948 5.731 0 40 JKAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3cccc(NC(=O)c4ccccc4)c3)c2c1 408675723 BXVORHDGRMWRGL-UHFFFAOYSA-N 457.533 6.715 0 40 JKAB COc1cccc(C(=O)C[C@@H](C(=O)c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 408681290 HOFTVNBUMNQTHF-QHCPKHFHSA-N 491.392 5.609 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)c1 408695588 WNXJOLCRFIBTTA-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2cccc(Cl)c2)cc1C 408696495 AGDPGTMQXVWRQL-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB O=C1S/C(=C\c2cc(Br)c(Br)o2)C(=O)N1Cc1ccc(F)cc1 408955641 XYYRDUIFHPJAFL-SDQBBNPISA-N 461.106 5.180 0 40 JKAB CC1=C(C(N)=O)[C@@H](c2cccc(Cl)c2Cl)NC(SCc2ccc(Cl)cc2Cl)=N1 408987151 DSPIBSYAWSTXKB-QGZVFWFLSA-N 475.228 5.993 0 40 JKAB O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)Nc1cc(Cl)ccc1Cl 409006753 LGEOJAYQLXLLHR-UHFFFAOYSA-N 460.342 5.839 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)Cc2c(F)cccc2Cl)cc1 409007716 ZDTBSVDEZKDTQH-UHFFFAOYSA-N 474.985 5.234 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1C 409012505 IKOJSMHQURQDPD-UHFFFAOYSA-N 499.942 5.965 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2cccc(F)c2)C(=O)N1CCOc1ccc(F)cc1 409050983 FWDMMVLKPJZITE-HAHDFKILSA-N 467.493 5.659 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(Cl)cc1Cl 409064865 QMRPRNNSVSPWIW-UHFFFAOYSA-N 489.852 5.287 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)cn(CC(=O)N(CC)CC)c12 409137176 UITCYRXIGWDBQW-UCQKPKSFSA-N 493.604 5.448 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 409153799 MYEWFMMNJGXBLH-UHFFFAOYSA-N 452.624 5.855 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409268135 QHYPWJLOYGESHI-UHFFFAOYSA-N 496.629 5.189 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1C 409346479 KWPCYQQDFVKQQE-UHFFFAOYSA-N 459.015 5.000 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1OCC 409351039 VOKVITGNNLTCKK-HMAPJEAMSA-N 468.575 5.166 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)ccc1OC(F)F 409355432 DGJCKFKSKOMATK-BKUYFWCQSA-N 498.507 5.515 0 40 JKAB Cc1ccc(COc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)cc2)cc1 409375816 PNSOJBPBPPIASH-QQXSKIMKSA-N 498.604 5.195 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 409407893 ATKRMUVHKNDVRL-UHFFFAOYSA-N 458.967 5.327 0 40 JKAB CO[C@@H]1O[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](C)[C@@H]1OCc1ccccc1 504416020 OPEOVGGUTHNBNI-QGWJVEIISA-N 494.631 6.936 0 40 JKAB biogenic CC(C)(C)c1ccc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(CCc3ccccc3)n2)c1 585264555 GVBWHAPBIYOMKF-UHFFFAOYSA-N 472.560 6.360 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C 605705263 CVPGTSZIDQGGGX-ACHUFCKOSA-N 488.709 6.325 0 40 JKAB COC1CCC(Cc2cccc(-c3cccc4ccccc34)c2)(C(=O)NC2CCN(C)CC2)CC1 643551090 WKCAQYWVFSHYJZ-UHFFFAOYSA-N 470.657 5.835 0 40 JKAB Cc1ccc(C(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2Cc2ccccc2)cn1 643581888 APBNAOVYNNXRRD-MHZLTWQESA-N 463.581 5.648 0 40 JKAB O=C(O)c1ccc2c(c1)CN(Cc1cc(F)cc(F)c1)CCCCCCCN2C(=O)c1cccnc1 643583876 DTSBGRBJEUJCNX-UHFFFAOYSA-N 493.554 5.671 0 40 JKAB COc1cccc(OCC(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@@H]2CC(C)C)c1 643584674 UEJWZBQYGAKSRJ-QHCPKHFHSA-N 496.648 5.042 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)CCC(F)(F)F)CC2)C(=O)N1 2037949562 GMXZJYZNKSIQIX-QFIPXVFZSA-N 496.614 5.664 0 40 JKAB COc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2sccc2C)cc1 800144 MWSSFPWJFSQJKW-SFHVURJKSA-N 454.514 5.151 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccccc2C)cc1 832082 MDAIMHBMQZRIHH-UHFFFAOYSA-N 484.621 5.629 0 40 JKAB COc1ccc(OC)c(-c2csc(N(CCc3ccccc3)C(=O)c3cccc(C)c3)n2)c1 881057 NDMCKVDKBLEXTF-UHFFFAOYSA-N 458.583 6.025 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 885116 BNSHLZFSICXOBN-UHFFFAOYSA-N 485.609 5.331 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)c(C)c1 925227 DFYCYKHDDWVOIF-UHFFFAOYSA-N 474.611 6.220 0 40 JKAB aggregator CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 977070 NGNOXQQZRLSYMF-UHFFFAOYSA-N 457.599 5.634 0 40 JKAB O=C(Cc1ccccc1)NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1 977641 SADHAGRUTXECOX-UHFFFAOYSA-N 466.360 5.313 0 40 JKAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1 1320631 RTQXEZHLLWDKOB-XMMPIXPASA-N 456.325 5.009 0 40 JKAB C[C@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)Nc5ccc(F)cc5)nnc4c23)C1 1339636 GZRXOJCEEDSRGU-LBPRGKRZSA-N 467.595 5.211 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375234 LTQPJEUANFEGPV-QHCPKHFHSA-N 462.598 5.023 0 40 JKAB O=C(CN(c1ccc(F)cc1F)S(=O)(=O)c1ccccc1)Oc1ccc(Cl)cc1Cl 1394012 WJAAVPVYOOFJEI-UHFFFAOYSA-N 472.296 5.073 0 40 JKAB O=CNc1cc(-c2ccc(Cl)cc2)nn1-c1nc(-c2ccc(Br)cc2)cs1 1405003 QQKSSCDXQKPTNA-UHFFFAOYSA-N 459.756 5.647 0 40 JKAB O=C(CSc1nc2cc(C(F)(F)F)ccc2s1)Nc1ccccc1Oc1ccccc1 2171078 ICIHNYKMQPGENF-UHFFFAOYSA-N 460.502 6.838 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(Cl)cc2)c1 2194799 DQILJWSUDDYPFP-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nnc2-c2cccc(Cl)c2)cc1 2237043 GQSYFFVQVSDVCO-UHFFFAOYSA-N 477.033 6.750 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(F)cc2)cc1OC 2423702 MARVRDCYAXRGGF-AREMUKBSSA-N 487.527 5.354 0 40 JKAB O=C(O)c1cc(-c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)nc2ccc(Cl)cc12 2429309 XQTPQXPTROCRLF-UHFFFAOYSA-N 452.215 7.186 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)c1ccc(Cl)s1 2655749 YUQNYYRUHUOZMS-UHFFFAOYSA-N 460.049 5.863 0 40 JKAB O=C(Nc1ccc(Br)c(Br)c1)C1c2ccccc2Oc2ccccc21 2740703 HUYCMFJHFZLMHQ-UHFFFAOYSA-N 459.137 6.088 0 40 JKAB O=C(Nc1cccc(O)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 2757332 HFHIIAZJZSHRGM-NVXWUHKLSA-N 481.272 5.264 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O 2925074 LJIWHBOEJHCILM-UHFFFAOYSA-N 455.527 5.254 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc1 2948913 IODCBLLKTMMBOP-UHFFFAOYSA-N 474.542 5.232 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2-c2ccccc2)cc1 3267131 PTNLADRVOVFCAJ-UHFFFAOYSA-N 483.618 6.153 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1ccc(Br)cc1 3302663 IBLUVHVREFXZPD-UHFFFAOYSA-N 488.359 5.150 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nc3sc4c(c3c(=O)n2C)CCCC4)c2ccccc2)c1 3302854 CYPUXIJUOJXCKF-QFIPXVFZSA-N 491.638 5.355 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1)Nc1cc(F)ccc1F 3304858 FUMCXSGMADFJEB-UHFFFAOYSA-N 461.497 5.425 0 40 JKAB O=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)c1ccccc1Cl 3310215 HTVKCGGJXDONAC-UHFFFAOYSA-N 476.045 7.156 0 40 JKAB CCCOc1ccccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F 3328353 CFNBDFVHVWAWCC-UHFFFAOYSA-N 451.363 5.453 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)o1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 3345605 YXGNNIPZKHBSJE-UHFFFAOYSA-N 490.610 5.660 0 40 JKAB COCCn1c(SCC(=O)c2ccc(Br)s2)nnc1-c1ccc(Cl)cc1 3362259 MDEWELKNJVABNP-UHFFFAOYSA-N 472.817 5.044 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)n2)cc1 3395702 VHJCWRVTFNHBOG-UHFFFAOYSA-N 475.595 5.122 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCc1nc2ccccc2s1 3409436 PVQGTCYHPBWKIY-ZHACJKMWSA-N 458.370 5.913 0 40 JKAB O=C(c1ccccc1)c1ccc(Oc2ccc(Cl)cc2NC(=O)[C@@H]2CC2(Cl)Cl)cc1 3409845 ZYPXMMJWGHYCFF-SFHVURJKSA-N 460.744 6.496 0 40 JKAB Cc1ccccc1COc1ccccc1C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1 3439857 UDJVUIJHDYTATL-UHFFFAOYSA-N 459.420 5.268 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1Cc1c(F)cccc1Cl 3769443 AUZPECQLURPGEQ-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6147275 BLSAUQJTRYBJKJ-UHFFFAOYSA-N 481.371 5.655 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 6973724 GUXRXEUONQVJJS-AREMUKBSSA-N 478.614 5.228 0 40 JKAB COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C1=O 8425336 JEVRMEYXWUTABV-MSQQPOPZSA-N 475.544 5.321 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 8453956 BNCLUKHSEJVMNQ-CHWSQXEVSA-N 468.358 5.504 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(OCC)cc2)cc1 8595448 XJPSEKVZHWXAJM-XMMPIXPASA-N 473.554 5.463 0 40 JKAB aggregator Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3ccc(C)cc3o2)c1 8612216 CUWBLODJBUCCDN-UHFFFAOYSA-N 452.466 5.661 0 40 JKAB Cc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)Nc4ccc(C(C)C)cc4)C3)c2C)cc1Cl 8624164 OPTRPARAWDAWPT-XUZZJYLKSA-N 464.009 7.235 0 40 JKAB biogenic,in-vitro O=C(NC1CCCCC1)[C@@H](c1ccc2ncccc2c1)N(Cc1cccs1)C(=O)c1cccs1 8672250 JQGWDZYZGHCQOL-RUZDIDTESA-N 489.666 6.190 0 40 JKAB CC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)[C@@H]3[C@H]4C(=O)O[C@@H]5C[C@H]3C[C@H]45)cc2)cc1 8715676 YVYMOWYJDQXWCM-LGOTXMKKSA-N 467.565 5.941 0 40 JKAB Cc1ccc(CN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc(C(C)C)cc3)C2=O)cc1 8738278 QVJQXVOPWZQHPZ-POURPWNDSA-N 477.608 5.485 0 40 JKAB biogenic O=C(Nc1cc(Cl)ccc1C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1)c1cccs1 8750146 KPPSRWCYGLBJNX-UHFFFAOYSA-N 482.005 5.210 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1OCc1ccccc1)c1ccc(Br)cc1 8768626 QDCTWAROTGVSMD-UHFFFAOYSA-N 450.254 6.299 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(Br)cc2F)c1Cl 8832260 CQIUQSSOSMKKKM-UHFFFAOYSA-N 455.538 6.183 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(Cl)cc3)CC2=O)cc1 8871430 GFPWNBLFBMTTIS-SFHVURJKSA-N 461.949 5.298 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(Br)cc1Cl 8895343 IIVITQSKRTZONM-JXMROGBWSA-N 496.213 6.542 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Br)c4)ccc3o2)cc1 8903065 DUUKVJWKZKFSNX-UHFFFAOYSA-N 494.414 6.508 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1 8903104 IKXRFCHTAWNFHT-UHFFFAOYSA-N 473.554 5.516 0 40 JKAB Cc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccccc2Br)c1C 9019355 YGTQBMNCNCTQAB-UHFFFAOYSA-N 461.359 5.754 0 40 JKAB CCOC(=O)c1ccc(NC(=S)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 9126596 FFBSNCISMAIQMZ-UHFFFAOYSA-N 497.642 5.398 0 40 JKAB C=Cc1ccc(COc2ccc(-c3n[nH]cc3Oc3ccc(C(=O)OCCC)cc3)c(O)c2)cc1 9128813 VEOXBKABXPURCR-UHFFFAOYSA-N 470.525 6.363 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5OC)nc4c32)cc1 9185293 HGPMKILJVHRSKU-RUZDIDTESA-N 486.531 6.248 0 40 JKAB CCN(CC)CCNc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CC(C)(C)OC3 9185620 OLZHAMWCDSDCPD-UHFFFAOYSA-N 461.635 5.512 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nc(C)cc(C)c3C(=O)Nc3ccccc3)n2)cc1 9250042 BFMRXWUPZVYSSQ-UHFFFAOYSA-N 488.638 6.113 0 40 JKAB O=c1c2cc(Br)ccc2n(Cc2ccc(Cl)cc2)c(=O)n1-c1ccc(Cl)cc1 9287183 WVUCSXDVYYRUMG-UHFFFAOYSA-N 476.157 5.270 0 40 JKAB Cc1ccc(C2=C(Cl)/C(=C\CN3CCOCC3)[C@H](c3ccc(C)cc3)c3ccccc3O2)cc1 9320291 AWZYJCACCRVSLW-UPWSPCOFSA-N 472.028 6.694 0 40 JKAB CCCCSc1nnc(CNC(=O)c2c(F)cccc2Cl)n1-c1ccc(Br)cc1 9369020 YGBVVWWEVWEFSW-UHFFFAOYSA-N 497.821 5.645 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2cccc(F)c2)n1-c1cccc(Cl)c1 9382910 LJKCKRJVJAKJLV-UHFFFAOYSA-N 482.993 5.777 0 40 JKAB COc1ccccc1-c1c(-c2ccc(OCc3c(F)c(F)c(F)c(F)c3F)cc2O)n[nH]c1C 9409804 FZOCYDQWQNOYOU-UHFFFAOYSA-N 476.401 6.041 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c(ncn3nc(Cc4ccccc4)nc13)O2 9447995 KEFFVXSXIGLPDJ-QHCPKHFHSA-N 460.497 5.088 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(-c4cccs4)cc(-c4ccc(F)cc4)c3c2N)cc1 9453401 OVGQYHRQYQXRNQ-UHFFFAOYSA-N 475.570 6.674 0 40 JKAB CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(Cl)cc3)=NN12 9462238 NKEYXPADDRLQDW-OAQYLSRUSA-N 474.830 5.848 0 40 JKAB CCCn1nc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c2cc3cc(C)ccc3nc21 9480309 DWHIAEUOSRLUNF-UHFFFAOYSA-N 476.577 5.751 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1S[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 9602885 RPOQRRUYHVCSHK-QFIPXVFZSA-N 482.968 5.659 0 40 JKAB CCOc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)c(OCC)cc1NC(=O)c1ccccc1 9612619 IOORIRNTTHAGAZ-UHFFFAOYSA-N 472.463 6.007 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2O)nnc1-c1ccc(Cl)cc1Cl 9615067 BYEZGBKATXPYQL-UHFFFAOYSA-N 457.770 5.362 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Sc1nncn1-c1ccccc1)c1ccccc1 9634681 MUDDDUZHMCZQDV-FQEVSTJZSA-N 488.922 6.412 0 40 JKAB COc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2ccc(C)cc2)c2ccccc21 9775767 GREKXYNMTJDGFL-UHFFFAOYSA-N 473.598 5.119 0 40 JKAB O=C(COCC(=O)N(c1ccccc1)c1ccccc1)Nc1ccc(OCCc2ccccc2)cc1 9850317 BBOKWCKTEZATSN-UHFFFAOYSA-N 480.564 5.628 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc2c(C)nn(-c3ccccc3Cl)c2s1 9951523 MNGPBGDHWFWMSX-UHFFFAOYSA-N 466.994 5.376 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 10077865 GMAGEUQXJYGEIX-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NC(c2ccccc2)c2ccccc2)cc1Cl 10119268 WXRYKJPUICYZNI-UHFFFAOYSA-N 494.978 6.357 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](Sc2nncn2C2CC2)c2ccccc2)sc2c1CC[C@H](C)C2 10214156 OLBASYBNCSIWEN-BTYIYWSLSA-N 496.658 5.448 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2C)cc1 10315222 CLAOVOJGRLDYRP-UHFFFAOYSA-N 484.621 5.947 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(C)c(Cl)c4)cc3C[C@@H]2C)cc1 10326722 FRTUXLFWNLTQLM-KRWDZBQOSA-N 454.979 5.349 0 40 JKAB COc1ccc(CN(C)C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)cc1OC 11196706 XGUYCEBPXZUXFJ-UHFFFAOYSA-N 488.613 5.011 0 40 JKAB Cc1ccc(C)c(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)c1 12415250 ITEOTZGEFGLCKB-UHFFFAOYSA-N 462.937 5.091 0 40 JKAB Cc1ccc([C@H](C(=O)NCCc2ccccc2)N(C(=O)Cc2cccs2)c2cccc(C)c2C)o1 12492760 KGSOXZZDJUVSBZ-MUUNZHRXSA-N 486.637 5.942 0 40 JKAB CCOc1ccc(C2=Nc3ccc(Cl)cc3C(c3ccc(-c4ccc(OC)cc4)cc3)=NN2)cc1 12497737 RSUZNVQFKXPEJH-UHFFFAOYSA-N 481.983 6.848 0 40 JKAB CCOC(=O)c1sc2nc(/C=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)[nH]c(=O)c2c1C 12528760 XNXOZHGYLRJXQU-RMKNXTFCSA-N 475.353 6.207 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)COc2ncnc3scc(-c4ccccc4)c23)c2ccccc21 12565154 PMNMMNJHBMWZBQ-UHFFFAOYSA-N 475.573 6.779 0 40 JKAB Cc1cc2cc(CN(CCc3ccccc3C)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1C 12704731 ABFRXLSTGDURDV-UHFFFAOYSA-N 474.004 6.384 0 40 JKAB O=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCC4)cc1)c1ccccc1Br 12797573 FUZHKMWBDFFBHK-UHFFFAOYSA-N 466.360 5.987 0 40 JKAB O=C(NC1CC1)[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)c1ccccc1 12825677 WOQWOOPHDKYIOY-QFIPXVFZSA-N 496.419 5.805 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N4CCN(C(=O)C(C)C)CC4)cc3)o2)cc1Cl 12843021 GQLZSEPFEOXZID-ACCUITESSA-N 492.019 5.865 0 40 JKAB C[C@@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)C(=O)N1CCN(Cc2ccccc2)CC1 13129029 VRBUENQWBDWXAA-JOCHJYFZSA-N 489.689 5.140 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3cc(Cl)ccc3n2Cc2ccccc2)cc1 13139193 KSUIQFFJQMMANL-UHFFFAOYSA-N 490.994 7.266 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl)c1ccccc1Cl 13306008 JXTQHBKKKUHYEW-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 13494721 YFUAIPMAVACAQX-SANMLTNESA-N 486.620 5.182 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13498347 IIBJAFNIRRBILI-AREMUKBSSA-N 462.615 5.128 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cc(C)ccc4OC)n12)CC[C@@H](C)C3 13499835 RDRAJWHEJJPZQO-CQSZACIVSA-N 481.647 5.074 0 40 JKAB Cc1sc2nc(C(C)C)n3c(SCC(=O)Nc4ccccc4C(F)(F)F)nnc3c2c1C 13499972 MJGTUALVFAFZDW-UHFFFAOYSA-N 479.553 5.829 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(C(C)=O)c2)cc1 13502371 AKUWBLMGKZJVFN-NDEPHWFRSA-N 499.611 5.520 0 40 JKAB C/C(=C\C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1)C(=O)O 13579133 CGWWPVMUUNZINC-LMMOQWNQSA-N 453.347 5.082 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)c1C 13673248 GYSFSQUHIUKOGH-HHHXNRCGSA-N 488.609 5.241 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)cc1 14269317 IDWDCALPZYRJSR-GXDHUFHOSA-N 470.550 5.303 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1cccc(C(=O)O)c1 14269739 AMRUPCIQLUOKPC-CSKARUKUSA-N 461.326 5.478 0 40 JKAB CC[C@@H](C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 14270078 AFSZYKUBPIUVRV-SLZMIMFISA-N 473.425 7.293 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)Cc3ccc(Cl)cc3)CC2)cc1 14291198 SMLVRKACKSKZPB-UHFFFAOYSA-N 482.411 5.445 0 40 JKAB C[C@H](SCC(=O)Nc1c(Cl)cccc1C(F)(F)F)c1nc(N)nc(Nc2ccccc2)n1 14703466 CARKFDWTKFPKHT-NSHDSACASA-N 482.919 5.303 0 40 JKAB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cc2ccccc2o1 15018975 AICCSQIGJCUOKO-UHFFFAOYSA-N 466.872 5.631 0 40 JKAB COc1ccc(/C=C2\N=C(SCC(=O)Nc3ccccc3C)N(c3c(C)cc(C)cc3C)C2=O)cc1 15022044 VQGYAQYFUXPMGS-XYGWBWBKSA-N 499.636 6.044 0 40 JKAB CCCCCc1nnc(NC(=O)[C@H]2CCC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)s1 15324537 IQBYJZDRZLHEQY-AVRDEDQJSA-N 468.648 5.764 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 15653799 YMLYIALXMFYRSR-UHFFFAOYSA-N 467.296 5.049 0 40 JKAB CC(C)(C)P(=NC(=S)Nc1ccccc1Cl)(N1CCCCCC1)N1CCCCCC1 15906157 ACXPIQXPUSYOFT-UHFFFAOYSA-N 469.079 7.619 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN(C)Cc2ccccc2Cl)cc1 16044433 TYSGXQWOVVUZKY-LJAQVGFWSA-N 498.026 6.312 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccccc1Cl 16214901 OXBXGQQCPHDQOI-HMAPJEAMSA-N 451.931 6.169 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1Br 16226734 LHVGKKRMSMULLM-UHFFFAOYSA-N 498.196 5.605 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1 16226794 VEPLYORCAMZNKJ-UHFFFAOYSA-N 453.976 5.752 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC(CCCC2CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1 16400791 KPTLCJBLTGYXIB-UHFFFAOYSA-N 487.471 6.568 0 40 JKAB CCOc1cc(CNCCc2ccc(OC)c(OC)c2)ccc1OCc1ccc(Cl)cc1 16689077 GXKUQFKFWXZYIM-UHFFFAOYSA-N 455.982 5.667 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2cccc(C)c2)cc1 16788993 OGNSTAQZMTXOJD-UHFFFAOYSA-N 476.577 5.820 0 40 JKAB CC(C)c1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 16903287 WJLJUZWLOLUPIX-URXFXBBRSA-N 487.575 5.259 0 40 JKAB O=C1/C(=C/NC[C@@H](c2ccco2)N2CCCCCC2)c2ccccc2C(=O)N1c1ccccc1 19820061 FHEUVLJUAKDWOG-POQGPQTDSA-N 455.558 5.014 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)Cc2ccccc2)c(C)c1 20012753 ZVQSCNMJIPCZCW-NRFANRHFSA-N 485.049 5.334 0 40 JKAB O=C(c1ccc(OCCSc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1 20050395 XPQYEQXTSMMTFW-UHFFFAOYSA-N 453.607 6.700 0 40 JKAB CCc1cc([C@@H](c2ccccc2Cl)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 20218777 MMLSGYXAOCHPGO-HSZRJFAPSA-N 454.039 5.553 0 40 JKAB Cc1sc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)nc1-c1ccccc1 20343054 DJSXSBUWIARRDB-UHFFFAOYSA-N 461.999 7.301 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc(C)c1Cl 20452306 SEYZOKTXNYTCFG-IBGZPJMESA-N 479.020 6.913 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)COc4c(C)cc(C)cc4Br)cc3n2)cc1 20610221 MZRFQIXVJXPVTQ-UHFFFAOYSA-N 479.378 5.380 0 40 JKAB O=C(Nc1nccs1)c1cc2cc(Br)ccc2o/c1=N\c1cccc(Cl)c1 20616538 ZSDVZESKTYFYJF-NKFKGCMQSA-N 460.740 5.790 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 21595512 NUDMHGIQGQWMFB-UHFFFAOYSA-N 463.965 6.637 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 22109738 FCBMARNOEMVPBW-UHFFFAOYSA-N 497.846 5.640 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2cc(C)cc(C)c2)cc1 22318319 CKJZTUBMZURGPI-AREMUKBSSA-N 462.615 5.001 0 40 JKAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 22531044 IZAGAXWLZRJIHM-VWLOTQADSA-N 474.582 5.745 0 40 JKAB COc1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1N1C(=O)c2ccccc2C1=O 22570016 XTVCBIFGUUGHGF-UHFFFAOYSA-N 462.505 5.266 0 40 JKAB O=C(c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1)N(Cc1ccc(F)cc1)C1CC1 22700295 HOYIOKLPGKBDQN-UHFFFAOYSA-N 476.932 5.224 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3CC)c(C)o2)cc1OC 23119035 VWYZHVUKYGYOQT-UHFFFAOYSA-N 451.548 5.079 0 40 JKAB Cc1oc(-c2cccs2)nc1CC(=O)Nc1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1 24648212 KEJYTNJZVXDDTP-UHFFFAOYSA-N 473.598 6.443 0 40 JKAB O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 27995473 STWDHKWZSWUJGW-KRWDZBQOSA-N 464.370 5.083 0 40 JKAB COc1ccccc1NCc1nnc(SCC(=O)N(C)c2ccccc2)n1-c1cc(C)cc(C)c1 28047377 FVLRYDAKXMXLGH-UHFFFAOYSA-N 487.629 5.260 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c2ccccc2)cc1 30757687 ZHXYFNJXTFULFI-LJAQVGFWSA-N 498.648 6.240 0 40 JKAB COc1ccc([C@H](C)NC(=O)Nc2cccc(NC(=O)N[C@H](C)c3ccc(OC)cc3)c2)cc1 30836494 PIBIBUWNPDXEKT-HDICACEKSA-N 462.550 5.469 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)n2[C@@H]2CCCC[C@@H]2C)c1 32858241 DMUPRRXBJXQBNV-PGRDOPGGSA-N 498.674 5.139 0 40 JKAB CCc1ccc(NC(=O)c2cc(I)c(OC)c(OCc3ccccc3)c2)cc1 33634248 RQMIVGGGAICBMX-UHFFFAOYSA-N 487.337 5.694 0 40 JKAB COc1ccc([C@H]2[C@@H](c3ccccc3)[C@](O)(c3ccccc3)[C@@]3(O)c4ccccc4C(=O)[C@H]23)cc1 34888802 MHKQZXSVQZIDFQ-ALGMHAMVSA-N 462.545 5.164 0 40 JKAB COc1ccc([C@H]2[C@H](c3ccccc3)N[C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 35188535 CJXWPNYKOJPDKE-DHWXLLNHSA-N 479.623 7.831 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2cc(-c3nc(-c4ccc5c(c4)OCO5)cs3)nn2C)cc1 35683178 IAGUZEWVYLAXSH-UHFFFAOYSA-N 476.558 5.080 0 40 JKAB CC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C3CC3)cc2)cc1 36614289 UBFCARIDRZXMJS-YADHBBJMSA-N 467.535 6.808 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2s1 40486505 JZBOSVYDDNHQCY-UXBLZVDNSA-N 486.380 6.864 0 40 JKAB Cc1ccn2c(=O)cc(COc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)nc2c1 41086196 FXXMXJCNFJLTJS-UHFFFAOYSA-N 452.873 5.018 0 40 JKAB CCOc1cc(CN[C@H]2CCCc3c2cnn3CCO)ccc1OCc1c(Cl)cccc1Cl 48275579 OKYMKBBMVDUABA-QFIPXVFZSA-N 490.431 5.327 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)ncn2)C1 49006756 NAZBHQDKBMKNQR-BETUJISGSA-N 458.937 5.362 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)o2)cc1 59212658 USOPJHJVOWXTMB-UHFFFAOYSA-N 458.952 5.253 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCCCO3)n1C1CC1)Nc1cccc(C(F)(F)F)c1 64987165 RTANRXZXRYNYFO-UHFFFAOYSA-N 490.507 5.191 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1Cl 72332648 JZHVNRGUCDCXCD-ZJSXRUAMSA-N 483.793 6.744 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(Br)c3)C[C@H]2c2cccc(C)c2)cc1 89638813 MDLBOFFXMHKRQP-QHCPKHFHSA-N 469.404 5.606 0 40 JKAB Cn1ccnc1SCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 96461069 XCZKPMGHSCHYOX-OSTFXTJCSA-N 454.646 5.458 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 102085507 CCJAVYGIRYDGIO-PXCGUVFGSA-N 476.532 5.289 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1cccnc1 102134261 QZJIDEFRERTWOZ-KVWSARLSSA-N 465.615 7.220 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(N(C)C)cc3)CC(O)=C2[C@@H]1c1ccccc1 102507015 SAYDLAHCXKLHFL-ZTOMLWHTSA-N 451.570 6.323 0 40 JKAB CCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(Cl)c(Cl)c1 102926456 IVQWSUZTHHNZCA-VWLOTQADSA-N 471.428 7.976 0 40 JKAB Fc1ccccc1COc1ccc(Br)cc1CNc1ccc(Br)cc1 107027385 YYWRHJDTLLYFHB-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nnc1-c1cccs1 108866611 PYDHKLRKJIJFNN-XSLAGTTESA-N 468.648 5.037 0 40 JKAB COC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C 123297276 JFWMQMQYQMZQHZ-KBLFSPLFSA-N 476.654 5.318 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(Br)cc3)c3ccccc3n2)cc1 138632074 YSFINYJGLUSMES-UHFFFAOYSA-N 491.341 5.468 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 138997293 TZQMQVPOXPDHSI-UHFFFAOYSA-N 477.266 5.221 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1Cc1ccccc1Cl 214082934 VAERVMYQXMKNEG-LPYMAVHISA-N 470.377 6.809 0 40 JKAB C[C@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222926459 DQLKQFONJITAQX-FQEVSTJZSA-N 462.615 5.023 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 223193567 ZMQMOIRQSYKUPI-INIZCTEOSA-N 453.435 5.419 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1 223396442 YOTGQXDQFMARCD-CLJLJLNGSA-N 454.599 5.444 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223445604 JIAYDXIUFAKUTB-NRFANRHFSA-N 499.479 6.088 0 40 JKAB O=C(NCCC1=CCCCC1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223489274 XGWXCNOGZTUCRW-SSEXGKCCSA-N 484.615 6.145 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223498221 FSXPVSBRTIOCNX-XMMPIXPASA-N 487.402 5.451 0 40 JKAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223570230 BOTDYCOITDVUIC-NDEPHWFRSA-N 493.047 5.968 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCOc3ccccc3C(C)C)c2C)cc1 223773065 OHVORFIXRLVURS-UHFFFAOYSA-N 466.603 5.036 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 223814830 OWPXCJQDBFORSA-QGZVFWFLSA-N 479.473 5.703 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OCC)cc3)o2)cc1 223833408 KSXXNNQYMTZOBJ-SVBPBHIXSA-N 485.609 6.316 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 223969626 RRBCHKUHMXCTGK-GOSISDBHSA-N 451.032 5.704 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccc(C)cc1 224128648 HTGYZEOHOUNHLD-UHFFFAOYSA-N 455.579 6.986 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1C 224261150 CDOITVDQVVKBEL-IZZNHLLZSA-N 456.615 5.935 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 224283486 CGVWJXZNTNVPBF-JOCHJYFZSA-N 463.405 5.238 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 224368314 ZQXRGDYOUQXGNJ-QHCPKHFHSA-N 477.045 5.579 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224445408 SYVZMPCYPPQUHA-HHHXNRCGSA-N 490.619 5.376 0 40 JKAB Cc1ccc(OC[C@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1C 224509907 NYGHHGFWWPXFHA-QHCPKHFHSA-N 494.657 5.084 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)O)o1 224581857 CSMWFAJELIWZFG-RPWUZVMVSA-N 471.538 5.226 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1CSc1ccc(Cl)cc1 224676425 JBISDBCOBZRWQB-UHFFFAOYSA-N 455.963 6.070 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)c(OC)c1 224817286 LTMPAHOIMJERRY-KAYWLYCHSA-N 484.625 5.683 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2-c2cccnc2)cc1Cl 224953884 CMZYPKYWFYCPJK-ZEQRLZLVSA-N 476.005 5.415 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 225100692 BRPUKFAFYPJYHW-SANMLTNESA-N 482.690 5.493 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 225613884 CGDUZAZFBWHMNP-VWLOTQADSA-N 481.061 5.349 0 40 JKAB COc1ccc(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC 225628155 SKBHCFASSBSXQA-UHFFFAOYSA-N 490.669 6.152 0 40 JKAB O=C(CCc1nc(-c2cccc3ccccc23)no1)Nc1ccccc1Sc1ccccc1 225829962 RDXKJNGYRBYALR-UHFFFAOYSA-N 451.551 6.612 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 229692231 MJIMMXRDPQQIMF-MVPDCNEZSA-N 482.605 5.337 0 40 JKAB O=C(O)c1ccc([C@@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1CCCc1ccccc1 257273146 NFLJLLALAGYSGX-VWLOTQADSA-N 462.977 5.515 0 40 JKAB CCOc1ccc(-c2cc(C(=O)N3CCC[C@@H](c4ncc(Cc5cccc(F)c5)o4)C3)[nH]n2)cc1 257281855 ORGIHOGEGHOKPB-HXUWFJFHSA-N 474.536 5.213 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CC2)CO[C@H](Cc2cccc(F)c2)C3)cc1NCc1ccncc1 257283506 OYQAYCBZLAKMJS-AREMUKBSSA-N 473.592 5.395 0 40 JKAB CC1(C(=O)N2CCC[C@@H]2c2cncc(Cc3cccc(Cl)c3)n2)CCN(C2CCCC2)CC1 257291349 QGPAFTYSJGSXFI-RUZDIDTESA-N 467.057 5.429 0 40 JKAB O=C(c1ccc(Cc2ccccc2)nc1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257301321 RXYIHJPXILCADR-QHCPKHFHSA-N 455.533 5.410 0 40 JKAB COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1F 408559407 VLVURWNCZWCWSN-QHCPKHFHSA-N 478.372 6.499 0 40 JKAB CCCCOc1ccc(C(=O)/N=c2\sc(CCC)c(-c3ccc(C)c(C)c3)n2CC)cc1 408561397 IVYULXBQUHXNRL-DQSJHHFOSA-N 450.648 6.726 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1NC(=O)c1ccc(Cl)cc1Cl 408562407 ZPFKPYXTELTESJ-UHFFFAOYSA-N 487.311 5.333 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1 408564032 CCZXLWCHVALXMU-QGOAFFKASA-N 451.906 5.323 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1 408572989 BABVKYGAPJWUAP-UHFFFAOYSA-N 463.386 5.390 0 40 JKAB CCc1nnc(S/C(=C\c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)O)o1 408630792 CSQUAPVSPSONSU-NDENLUEZSA-N 498.402 5.924 0 40 JKAB CCOc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)ccc1OCc1ccccc1Cl 408633376 KFGWFNGIHOLCKT-UCQKPKSFSA-N 480.973 6.412 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1Cl 408648539 WPWBYHLVOGCBJU-LBPRGKRZSA-N 456.167 5.364 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 408667321 QDZSAWIVSVVZBS-QRJOEMBSSA-N 479.573 5.302 0 40 JKAB Cc1cc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc(C)c1Cl 408706275 ZAMABBDDGRSYKJ-LJQANCHMSA-N 450.966 5.335 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1)c1ccc(Cl)cc1 408748496 AZFDXHMSZPLWQL-FWSJURHISA-N 499.013 5.386 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)cc3s2)c1 408751144 WYYMNGAUEMUUNK-ROUUACIJSA-N 486.615 5.435 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(CC)(c4ccccc43)[C@H]2C1=O 408919113 STGZWALOSDJPQM-QUESLEJDSA-N 465.549 5.249 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccc(C)cc1 409008394 XVZJYEBINMZVPQ-ITYLOYPMSA-N 473.594 6.252 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccc(C)cc2C)cc1 409143250 MDWBLHUKOOHYDD-UHFFFAOYSA-N 450.604 5.371 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(Cl)c4)C3=O)o2)cc1 409153447 IAYLUSYZNKUKRG-CIAFOILYSA-N 480.929 5.478 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2)N1CCC(Cc2ccccc2)CC1 409177744 IGCDPHXZUJHHEV-BSVNZDPISA-N 476.664 7.078 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)cc(Cl)c1OCc1ccc(Br)cc1 409184698 ZFNHLUSJPRKCLW-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CCOc1ccc(-c2nc(NC(=O)CCC(=O)c3ccc(Br)cc3)sc2C)cc1 409205955 SCGNLPDJEIXWMF-UHFFFAOYSA-N 473.392 5.881 0 40 JKAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)c2ccccc21 409330287 KNFCCPUSICDEHF-ODLFYWEKSA-N 484.375 5.099 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)C2CCCCC2)c(C)c1 409367406 XCSUJRNGEUNHIP-UHFFFAOYSA-N 463.043 5.536 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(C)ccc2C)c(C)c1 409367431 YPGZNVGBHBVJOS-UHFFFAOYSA-N 464.631 5.101 0 40 JKAB Cc1ccc(-c2ccc(/C=c3/sc4nc5cc(C)c(C)cc5n4c3=O)o2)c(Br)c1 409390029 DEYPFCBZTLDPMF-SRZZPIQSSA-N 465.372 5.405 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C(C)C)ccc2Cl)cc1 409408887 DWNGQMHLEWFJPG-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(Cl)c1)N1CCc2[nH]c3ccccc3c2C1 523835240 RCNQXHLRYNCDND-HDBFHEOPSA-N 461.993 5.180 0 40 JKAB COc1ccc(OCc2ccccc2)c(-c2ccc(C(=O)O)c(COc3ccc(Cl)cc3)n2)c1 585264965 CHZMLYPRPURJRT-UHFFFAOYSA-N 475.928 6.267 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(C)ccc2OCC(=O)O)cc1-c1ccccc1OC 585265155 XBBQBNKLALCXAR-UHFFFAOYSA-N 458.514 5.054 0 40 JKAB O=C(c1ccncc1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccn3)C2)CC1 643569472 XHLICNSPLWNIKU-UHFFFAOYSA-N 484.644 5.007 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)c2cnc(C(C)C)nc2)Cc2ccccc21 643588482 XOPGZPBDRGYVLZ-UHFFFAOYSA-N 464.654 5.976 0 40 JKAB O=C(c1ccc(Br)cc1)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643589600 YFPDPCSVAJDDHO-UHFFFAOYSA-N 483.450 6.189 0 40 JKAB O=C(COc1ccccc1)Nc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3)sc2c1 624764 JNLOABDTZICMHJ-UHFFFAOYSA-N 484.002 5.698 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)sc2c1CCC2 674780 WVQXRQYPUJVTRM-UHFFFAOYSA-N 466.342 5.755 0 40 JKAB O=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)Nc1cccc2ccccc12 689248 ZRDARPDIKPNTFG-UHFFFAOYSA-N 465.582 5.763 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)Nc3cccc(C)c3)cc2c1 884334 NZULTIRGVLZMGN-UHFFFAOYSA-N 487.625 5.643 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccncc2)cc1 907655 MTABVXIJDYWFNM-UHFFFAOYSA-N 451.555 5.522 0 40 JKAB COc1ccc(-c2csc(N(CCCN3CCOCC3)C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1 929205 BRIFGGDOHYSQGU-UHFFFAOYSA-N 493.673 5.485 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 1329178 ZGCCNWKMIALOGT-UHFFFAOYSA-N 489.641 5.229 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(C)cc2)N(c2ccc(Br)cc2)C3=O)cc1 1404651 SCRSGNFXQDDBAG-RUZDIDTESA-N 488.385 6.296 0 40 JKAB CC(C)(C)NC(=O)c1cc(-c2cc(C(=O)NC(C)(C)C)c3ccccc3n2)nc2ccccc12 1512548 LRVJKNVRNPERBI-UHFFFAOYSA-N 454.574 5.507 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)OC(C)C)cc2)sc2c1CC[C@H](C)C2 1785221 ABTNIUAERDPGJP-JKSUJKDBSA-N 473.591 5.021 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)cc1OC 1807459 LYFDTLSVVMBDLG-UHFFFAOYSA-N 474.509 6.119 0 40 JKAB biogenic CCc1cc(I)ccc1NC(=O)/C=C/c1cc(Br)ccc1OC 1864342 SSTYBIIQXCQVPE-RUDMXATFSA-N 486.147 5.277 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCc1cccc(Cl)c1 2107526 FJKKWMIBXKAGTB-UHFFFAOYSA-N 462.929 6.416 0 40 JKAB biogenic Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2-c2ccc(C)cc2)cc1 2454385 AVQVXSBAINNIIW-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1cccc(C(=O)Nc2cccc(Cl)c2Cl)n1 2748412 ZFTLSEACMRJBLB-UHFFFAOYSA-N 455.128 6.200 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc(Cl)c(C(F)(F)F)c1 2798714 CVKJYSVTYRPMOW-UHFFFAOYSA-N 497.873 6.627 0 40 JKAB O=c1c2sccc2nc(SCc2ccc(Cl)cc2)n1-c1ccc(Br)cc1 2908714 ICAQAGSCBZBALF-UHFFFAOYSA-N 463.809 6.155 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1cc(Cl)ccc1Cl 3134817 PGBOXFVBTCAVRU-UHFFFAOYSA-N 458.867 6.984 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)NCCOC(=O)C3CCC(C(C)(C)C)CC3)cc12 3217710 YFDWZHHSHDFJLD-UHFFFAOYSA-N 467.635 5.521 0 40 JKAB O=c1c2c(-c3ccc(Cl)cc3)csc2nc(SCc2ccc(Cl)cc2)n1-c1ccccc1 3267235 CWBJIMOLSLHQBZ-UHFFFAOYSA-N 495.456 7.713 0 40 JKAB CCOc1ccc(-n2c(SCCOc3ccc(F)cc3)nnc2-c2c[nH]c3ccccc23)cc1 3295351 KAQUILPGNNANJK-UHFFFAOYSA-N 474.561 6.125 0 40 JKAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)cc2)n1 3321437 ZHMSJWGWJJNVMY-UHFFFAOYSA-N 452.725 5.245 0 40 JKAB C[C@@H](OC(=O)COc1ccc(Cl)cc1Br)C(=O)c1ccc(Br)cc1 3337174 GIPSWZKCQXUDCM-SNVBAGLBSA-N 476.548 5.058 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc2sc(C)c(C)c2c(=O)n1-c1cccc(C)c1C 3439688 DNOUVJMVSMLCNA-UHFFFAOYSA-N 478.639 6.184 0 40 JKAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 3445830 SLTGLGIYFFGESG-DEOSSOPVSA-N 455.507 5.427 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(SCc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 3666854 USECQCSQEHIUAQ-GOSISDBHSA-N 478.658 7.030 0 40 JKAB O=c1[nH]c2cc3c(cc2cc1CN(C(=S)Nc1cccc(Cl)c1)C1CCCCC1)OCO3 6445301 BEUGDQWBLBZDAV-UHFFFAOYSA-N 469.994 5.442 0 40 JKAB CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccccc23)CC1 8450819 OSJLNWSGCZEMOI-UHFFFAOYSA-N 479.624 6.386 0 40 JKAB Cc1oc2cc(OC(=O)CCNC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc(Cl)cc1 8809480 FSINVGVIFURYLX-UHFFFAOYSA-N 491.927 5.644 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1Cl 8810067 YSNAWHWFDFJLPL-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccccc3)CC2=O)c1 8871385 QSJOXDSKFOSTLD-OAQYLSRUSA-N 455.558 5.425 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@@]4(C)C3=O)cc2)cc1C 8918447 ZCXCAZIBAIGALM-LJAQVGFWSA-N 478.552 5.277 0 40 JKAB biogenic COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1OC 9042601 ORPYWXMSKAQZED-PXDATVDWSA-N 479.374 6.017 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc(-c5ccccc5F)o4)c3C)nc2c1 9076165 YYDQKWFBDIQHEP-UHFFFAOYSA-N 499.567 6.946 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C)cc2)cc1 9085969 FDWXFLUTNFLTAV-ILBGXUMGSA-N 463.375 6.399 0 40 JKAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 9087807 AGRBXYOKGGLLPH-YVHASNINSA-N 470.528 5.238 0 40 JKAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)[nH]2)c1 9199676 ACSUQKNWDCZZCD-UHFFFAOYSA-N 452.580 5.065 0 40 JKAB O=C1C[C@]2(CC3c4ccccc4C2c2ccccc23)C(=O)N1c1ccc(I)cc1 9209575 XVFMIHYNTVVUMN-GCKKQHTFSA-N 491.328 5.222 0 40 JKAB Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc2ccccc2c1 9261572 FTTRBYBONZBOCL-UHFFFAOYSA-N 458.587 5.157 0 40 JKAB CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(-c2ccco2)n1C 9283616 CENLOLUHRVLERP-UHFFFAOYSA-N 462.325 5.053 0 40 JKAB CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCc1nnc(-c2ccccc2)o1 9327630 BVCSCJZCNQRRAM-UHFFFAOYSA-N 482.997 5.173 0 40 JKAB COc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2[C@@H](C)N2CCCCC2)cc1 9365835 DAVJWTHIUCWZTB-GOSISDBHSA-N 476.606 5.165 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nnc(SCc3cccc(C(F)(F)F)c3)s2)cc1 9366782 OPESAHJLQMMKOT-UHFFFAOYSA-N 467.538 6.280 0 40 JKAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2)CSC3)cc(OCC)c1OCC 9404494 QBPYQXCHNMQZKK-UHFFFAOYSA-N 467.591 5.376 0 40 JKAB CCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 9531086 HLTYMXJOXUHCQE-UHFFFAOYSA-N 461.953 5.019 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)c3nnc(-c4cccc(C)c4)o3)n2CCc2ccccc2)cc1 9588785 CEOCVRHEILZMBD-HXUWFJFHSA-N 497.624 6.408 0 40 JKAB CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)s1 9593438 HQRAAQXXOQLIHH-SFHVURJKSA-N 455.898 5.139 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1ccc(Cl)c(Cl)c1)Nc1ccc(F)c(Cl)c1 9599333 BNFFFHCPLAOWJG-UHFFFAOYSA-N 498.838 7.019 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)Nc1ccc(F)c(F)c1F 9646111 MJSWOXNLOSWGOW-GFCCVEGCSA-N 450.486 5.580 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cc2ccccc2o1 9662293 ZLNIQPJSRDZGQK-UHFFFAOYSA-N 456.907 5.148 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C)cc3)c2c1 9834889 UGWFBSOICRHVJN-UHFFFAOYSA-N 452.963 6.172 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)Oc2ccccc2C(=O)Oc2ccccc2)cc1 10000582 LEUTTWNVEOMJFP-UHFFFAOYSA-N 454.478 5.713 0 40 JKAB COc1ccc(C(=O)N2c3ccccc3N=C(c3ccc(Cl)cc3)C[C@H]2c2ccccc2)cc1 10013884 DPEAXWVGLVLXQB-NDEPHWFRSA-N 466.968 7.261 0 40 JKAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(NC(=O)c2ccco2)cc1 10060545 PSNPJDVMYWUABA-UHFFFAOYSA-N 480.112 5.015 0 40 JKAB COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc2c1 10068384 WLHYVTHSELEICV-UHFFFAOYSA-N 473.598 5.134 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccccc1SCc1ccccc1 10364336 UXAJFUMCYQATHV-UHFFFAOYSA-N 455.648 7.832 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)Nc3cc(-c4ccccc4)nn3-c3ccccc3)o2)cc1 11649143 YLIOPZUOEZZYPH-UHFFFAOYSA-N 497.580 5.253 0 40 JKAB CCOP(=O)(OCC)c1nc(Cc2ccc(Cl)cc2)oc1NCc1ccc2c(c1)OCO2 12062614 SLUZKLXNHJAWCY-UHFFFAOYSA-N 478.869 5.151 0 40 JKAB CN(C)P(=NC(=S)N1CCN(c2ccccc2)CC1)(N(C)C)C12CC3CC(CC(C3)C1)C2 12524185 RBDYKLSAIBGYGD-UHFFFAOYSA-N 473.671 5.217 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nc(C)c(C)n2C[C@H]2CCCO2)cs1 12603411 WTCXROPWQXNOFT-HXUWFJFHSA-N 477.055 5.766 0 40 JKAB Cc1cc(C)cc(N(C(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)c2nc(-c3ccc(Br)cc3)cs2)c1 12632129 CADISRIFAJARQF-CEWLAPEOSA-N 495.486 7.680 0 40 JKAB O=C(Cn1cnc2ccccc21)OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 12658973 GGOYGWQNQYGZHC-NDEPHWFRSA-N 488.547 5.111 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)NCC(C)C)nc2scc(-c3ccccc3)c2c1=O 12686229 AORMIQSVFBSXFY-UHFFFAOYSA-N 463.628 5.287 0 40 JKAB Cc1c(C(=O)Nc2ccc(Oc3ccccc3Cl)cc2)sc2nc3n(c(=O)c12)CCC3 12737903 CRKZVIWPYKFMEK-UHFFFAOYSA-N 451.935 5.411 0 40 JKAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NC[C@H](c1ccccc1OC)N1CCCC1 12747274 RIWBIQXCTFHXDY-AREMUKBSSA-N 496.611 5.123 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)N1CCN(Cc2ccccc2)CC1 12787449 XOMNQLOECSZHNS-UHFFFAOYSA-N 485.034 5.041 0 40 JKAB O=C(c1ccccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCCC1 13040061 PEVAICDTJGKOLU-UHFFFAOYSA-N 480.430 5.151 0 40 JKAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)N2CCCC2)cc1 13058005 RTVUVSCCADMYLQ-NDEPHWFRSA-N 466.585 5.115 0 40 JKAB Cc1cccc(N2N=C(C(=O)N(c3nc4ccccc4s3)c3c(C)cccc3C)CCC2=O)c1 13058776 LVEZXMYNIVDNCV-UHFFFAOYSA-N 468.582 6.069 0 40 JKAB Cc1cc(C)cc(-c2nnc(SCC(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)o2)c1 13120753 UFRTUXMKRVRFSH-HSZRJFAPSA-N 467.591 5.120 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccc(Br)cc3F)c2n1 13149195 YMFAWLQGOYENLQ-UHFFFAOYSA-N 458.114 5.769 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)NCCCN1CCOCC1 13304239 QOWMKBMYMQFTQB-RSFSRFMPSA-N 465.361 6.051 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499610 MDCMJMIRUCTVHO-VWLOTQADSA-N 474.609 5.059 0 40 JKAB O=c1/c(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)sc2nc3ccccc3n12 13517456 PPJFCOARLKUXHF-KSEXSDGBSA-N 476.388 5.767 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c(C)c1 13670964 CFRVQTUNXLKWJO-UHFFFAOYSA-N 494.613 5.129 0 40 JKAB Cc1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1 13936150 WDYCIPNHCGUFIM-UHFFFAOYSA-N 466.415 5.912 0 40 JKAB COc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 13936160 AVLXDVWJLPKKES-UHFFFAOYSA-N 482.414 5.612 0 40 JKAB CC[C@](C)(NC(=O)c1cccc(N2C(=O)CS[C@H]2c2ccccc2)c1)C(=O)Nc1ccc(C)cc1 13943345 IGZQGASGAGENNG-XCZPVHLTSA-N 487.625 5.311 0 40 JKAB COc1cccc(-c2nn(Cc3ccc(C)cc3)c(-c3cccc(OC)c3)c2Br)c1 13960515 WLYXPOZXMGHWNY-UHFFFAOYSA-N 463.375 6.354 0 40 JKAB CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 14276224 MABPJCRPMGLJOQ-UHFFFAOYSA-N 476.385 5.975 0 40 JKAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1ccc(-c2nc3ccccc3s2)cc1 14778939 IVJACKYOKUUDLL-UHFFFAOYSA-N 461.493 6.468 0 40 JKAB COc1ccccc1NC(=O)c1nc(SCc2ccccc2F)ncc1Sc1ccccc1 15860687 OQFFMBLWJBJUFP-UHFFFAOYSA-N 477.586 6.320 0 40 JKAB COc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1OC 16042946 QJLPXAZWQNVILW-LDVWMXPKSA-N 463.618 5.735 0 40 JKAB biogenic O=C(NC[C@@H]1CCC[C@@H](CNC(=O)c2ccc(Cl)cc2Cl)C1)c1ccc(Cl)cc1Cl 16384924 FEDGYOJIMXIGMT-ZIAGYGMSSA-N 488.242 6.266 0 40 JKAB Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)n1 17013866 PPSWMRFYGVAPAJ-UHFFFAOYSA-N 459.575 5.083 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc2ccccc2c1 17083419 HBVBCNPMRVRKAR-MHZLTWQESA-N 486.365 5.610 0 40 JKAB COc1ccc(CN2CCCN(Cc3ccc(OC)c(OC)c3)C2c2ccccc2)cc1OC 19325992 RDFMJMRIPGFSPM-UHFFFAOYSA-N 462.590 5.128 0 40 JKAB COc1cc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 20797558 TZFSYINDJHGTKU-QHCPKHFHSA-N 460.921 5.332 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Cl)cccc34)cc2Cl)CC1 21124538 YEAVZQQCLAYHKG-UHFFFAOYSA-N 484.427 6.094 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(N2CCCCC2)c(F)c1 21576277 QWZVQYQFZKVKKN-YRNVUSSQSA-N 459.348 7.035 0 40 JKAB CCOc1cc(CNn2cnnc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 22111695 AVANWJZUSRHRPB-UHFFFAOYSA-N 472.170 5.069 0 40 JKAB CC(C)c1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 22274134 AKZJKIVITARFRN-UHFFFAOYSA-N 450.604 5.767 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc(CC)cc2)cc1 22562435 PRYMUSDDUOFFEF-UHFFFAOYSA-N 456.369 6.580 0 40 JKAB COc1cc(NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1N1C(=O)c2ccccc2C1=O 22714469 JBDUOZMBDVLRGA-UHFFFAOYSA-N 478.504 5.327 0 40 JKAB Cc1csc(=O)n1CCCC(=O)N(c1nc2ccccc2s1)c1ccccc1C(C)C 24840227 DDJMFCYBXCDDNY-UHFFFAOYSA-N 451.617 6.096 0 40 JKAB CCCCC1CCC(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)CC1 27743486 ZXZULGXHEYLZQQ-LBXVMSDZSA-N 460.467 5.506 0 40 JKAB Cc1sc2c(c1C)c1nc(-c3ccncc3)nn1c(=O)n2Cc1ccc(Cl)cc1Cl 31818418 DRJUMGKQQDXZMR-UHFFFAOYSA-N 456.358 5.140 0 40 JKAB CCOc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2cc3c(cc2OCC)C[C@@H](C)O3)cc1 32857745 VIIZVWWGJAESCP-GOSISDBHSA-N 489.572 5.110 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(c2nc3ccccc3s2)CC1 32978437 CDJSHQYASSBQPG-OAQYLSRUSA-N 456.011 5.110 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccccc4C)cc3s2)cc1 33018329 VIHVZJUKAIBITR-UHFFFAOYSA-N 462.600 6.288 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(C)n(-c4c(C)cccc4C)c3C)C2=O)o1 35318142 PBGLCNXYEYKKBB-CIAFOILYSA-N 464.543 5.327 0 40 JKAB COc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4c(Cl)cccc4Cl)o3)S2)c(OC)c1 35648101 OYAQHOCQMDOYKE-ODLFYWEKSA-N 475.353 6.353 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3ncn(C4CCCC4)c(=O)c3c2C)sc2c1CCCC2 35672182 GJNPKXLOBCMDSX-UHFFFAOYSA-N 485.631 5.251 0 40 JKAB Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)Nc3ccc(C)c(C)c3)cc2)o1 38653363 MWHJKFTWQIOZOY-UHFFFAOYSA-N 474.586 5.051 0 40 JKAB CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1OCC 38772489 LMIMTZRANVJVDN-UHFFFAOYSA-N 482.602 5.165 0 40 JKAB O=C(Nn1ccc2c(cnc3c(-c4ccc(Cl)cc4)cnn32)c1=O)c1ccc(Cl)cc1Cl 40397369 YWOFMQKAVYBSJO-UHFFFAOYSA-N 484.730 5.055 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2C)c1 44947943 PXKUSSZQNJAWEH-LJAQVGFWSA-N 498.648 6.240 0 40 JKAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1 57222696 DBEVNIHTMYQMTP-UHFFFAOYSA-N 498.410 5.355 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1ccccc1Br 57316265 FBFORALLLKBYDX-UHFFFAOYSA-N 494.208 5.276 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(C)C)c3)nc3ccsc3c2=O)cc1C 57428580 DKOLFANTKLJRLT-UHFFFAOYSA-N 463.628 5.918 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1 57487369 CEMKZTXAIOCCPD-UHFFFAOYSA-N 462.383 5.485 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)NCCC3=CCCCC3)nc3ccsc3c2=O)c1 57488200 FCJVEBGYQQNYMK-UHFFFAOYSA-N 453.633 5.163 0 40 JKAB CN(C(=O)c1ccc(F)c(F)c1)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 57761891 VTQLEUFNTRVTKN-UHFFFAOYSA-N 453.514 5.054 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@H](c2nc(Nc3ccc(Cl)cc3)cc(-c3ccncc3)n2)C1 57774975 UBEIBHUPTNVMOR-SFHVURJKSA-N 465.985 6.050 0 40 JKAB O=C(NC1CC1)c1cccc(NC(=O)c2nn(-c3ccccc3)c3c2CC/C3=C\c2ccccc2)c1 59909351 RMELYBHLRHILDG-DYTRJAOYSA-N 474.564 5.504 0 40 JKAB Oc1cc(-c2cccc(Cl)c2)nc(SCc2nc(-c3ccc(F)c(Br)c3)no2)n1 65330956 VFZHFDZPWPPHKS-UHFFFAOYSA-N 493.745 5.747 0 40 JKAB Cc1nnc([C@@H](Nc2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)c2ccccc2)n1C 65626218 SQZUWQUWECZXSX-DEOSSOPVSA-N 489.608 6.059 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)NCCC3=CCCCC3)nc3ccsc3c2=O)c1 67216902 CVWNCIHZXWCVKG-UHFFFAOYSA-N 453.633 5.163 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n(CCC(C)C)c(=O)c2[nH]1 67299610 KDDABYAIOQPUQN-UHFFFAOYSA-N 486.947 5.482 0 40 JKAB O=C(c1ccco1)N1N=C(c2cccs2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 96012523 FMSLQPHYGNGVLM-OAQYLSRUSA-N 470.579 6.247 0 40 JKAB COc1cc(C(=O)N2C(=O)N(c3ccccc3)[C@@]3(C)C[C@H]2c2ccccc2O3)cc(OC)c1OC 101354454 DLSIOWZWTAMSJO-CCLHPLFOSA-N 474.513 5.035 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1 102511967 UXVOQSBMTIMSRK-VLCRHTCISA-N 493.390 6.319 0 40 JKAB C[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@@H]1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 103127392 MGRDNSMSSKCMOK-WLGKIENUSA-N 498.696 7.370 0 40 JKAB COc1ccc(/N=c2\c3c(-c4ccccc4)c(-c4ccc(C)cc4)c-3c(=O)c3ccccc23)cc1 103760519 QVIDMIXGHFPSLM-FPODKLOTSA-N 453.541 7.064 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCC[C@H](c2nc3ccccc3s2)C1 104826984 VEFWCJOAIHRSIE-RNODOKPDSA-N 470.392 5.545 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc1OC 106732494 BMVRCFCINUCQAS-GQFJFNLSSA-N 476.392 5.872 0 40 JKAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br 107904635 UCMJLSJGQGXVDM-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB CCOC(=O)/C=C/C=C(\OCC)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118930537 FONXZLHEFBEFHQ-CDJGGWTQSA-N 484.677 6.537 0 40 JKAB CSC(=S)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 118935290 LLUMICUMITWMTK-MSPKVBQNSA-N 476.836 9.061 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)/C(=C/c3ccco3)c3ccccc3)c2)cc1 213424063 SVOQKCQVFQGNFC-NHFJDJAPSA-N 464.565 7.009 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc(Br)c1OCC 214069260 KESNWRWUFHOFRL-LDADJPATSA-N 462.365 5.483 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccc(C)cc1 216236423 UJHGPEHGOJWZLP-DEOSSOPVSA-N 450.604 5.602 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(Cl)cccc1Cl 222540219 MBXLXBGGEJGQBS-HSZRJFAPSA-N 473.375 5.061 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 222591331 QCRABPVHNVMCSU-QHCPKHFHSA-N 473.375 5.061 0 40 JKAB CCOc1c(OC)cc(Br)cc1[C@H]1[C@@H](c2ccccn2)N=C2SC[C@@H](CC)N21 222660210 HYUVNRWWKGJKRR-ZMYBRWDISA-N 462.413 5.231 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 222697071 NMTVYCYKQDVITP-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 222707379 WHRFGQUCKINCNO-NRFANRHFSA-N 467.462 5.808 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)NC(C)C)cc1 222788961 CAPQRUKAIAEYKX-QFIPXVFZSA-N 465.421 5.267 0 40 JKAB O=C(NCCC1=CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223061933 RXSJBZJSFVMTQA-SSEXGKCCSA-N 480.652 5.876 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C(C)C 223197407 KGIHIZKXTNQNLO-RTBURBONSA-N 489.454 5.283 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223361361 DOTPYABATQTDFW-GDLZYMKVSA-N 483.011 5.969 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 223366139 YXTCXUCHFKPIQO-WXVAWEFUSA-N 493.047 5.582 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccccc2)cc1 223465859 MFTVNBDEVPDXRV-UHFFFAOYSA-N 456.567 5.081 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)Cc2ccccc2)cc1 223490103 MLCHXCIKCXABJY-SSEXGKCCSA-N 480.583 5.763 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 223523998 MQLOMWHDTNDISU-JOCHJYFZSA-N 463.449 5.957 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1 223549698 VJELGDACDPTMOQ-VWLOTQADSA-N 493.445 5.158 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccc(C(C)C)cc2)cc1 223559387 AIIHRTBNWGACHE-UHFFFAOYSA-N 485.049 5.326 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223751744 XZJWXEUHTSEQBD-DQEYMECFSA-N 458.587 5.327 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223813751 DXUJHTKUNLUXDL-GOSISDBHSA-N 493.500 6.011 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 223914580 WCTHYJKTRFFXMN-LJQANCHMSA-N 451.032 5.176 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc(C)c3C)ccc2Cl)c(C)c1 223922510 YOGIIUPFQACSAQ-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1 223959929 YDTSYMAUOMEAGA-MOPGFXCFSA-N 473.421 5.041 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(Sc4ncccn4)nc3)CCCCC2)cc1 224009159 FPLLDRSEXIPBSU-UHFFFAOYSA-N 453.612 5.350 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc2c(c1)OCO2 224022633 RHCYITJXNOQDRQ-LOSJGSFVSA-N 454.555 5.087 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(CC)cc1 224147353 OCMMENDRSJTJQT-GDLZYMKVSA-N 470.657 5.656 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)ccc1Cl 224147724 FHUDCQQIAPLAPQ-MRXNPFEDSA-N 495.845 5.122 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1 224226540 LQEKDCXQBVRIAS-SANMLTNESA-N 450.623 5.329 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 224352012 AXXZXWFXXGTVFJ-HNNXBMFYSA-N 487.880 5.928 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1CSc1ccc(Cl)cc1 224391521 AKJPMNABCMGOCS-UHFFFAOYSA-N 486.342 7.565 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 224405696 ROKGCKCYQRFVLQ-DEOSSOPVSA-N 468.613 5.368 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)cc1 224406962 JVDUONYHHDRYIP-RPBOFIJWSA-N 457.578 5.255 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 224439236 JDXJNIVWJNAZIU-FQEVSTJZSA-N 453.435 5.337 0 40 JKAB COc1ccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224456902 DGUGSKGTBKPTIQ-KRWDZBQOSA-N 497.488 5.425 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1COc1cccc(C)c1 224461963 PKWVMOAJZOAPHX-UHFFFAOYSA-N 499.994 7.109 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224476620 SCNDFUOFNKGAPM-LJQANCHMSA-N 476.231 5.786 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1ccccc1C(C)(C)C 224510535 DHRAMDSWGSKKQC-UHFFFAOYSA-N 472.412 7.521 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224731241 ZPRISLKZWOVHPI-GOSISDBHSA-N 461.433 5.711 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 224774871 VDEZXHCOQLVIEF-OAQYLSRUSA-N 485.839 5.605 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224844691 RDSDKPJUTNOULR-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB CS(=O)(=O)N(CCCC(=O)NCC1CCCCC1)c1cc(Cl)ccc1Oc1ccccc1 224873446 LMESDIQSBQBDQP-UHFFFAOYSA-N 479.042 5.375 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)cc1 224895765 PAFSOZGNJWTBMI-RPBOFIJWSA-N 475.614 6.759 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225090084 ZEVYNBQTVAWQRV-VWLOTQADSA-N 485.068 5.900 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1c(F)cccc1Cl 225128840 JZKWJAUOQPFBDF-XMMPIXPASA-N 459.005 5.586 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 225244289 ZSIMTFCIMPIXGM-QFIPXVFZSA-N 465.421 5.486 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 225302231 SPBBHZVNTVRBLK-SANMLTNESA-N 482.690 5.493 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 225334815 ZNDUFGUWCILRBZ-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 225353441 KEOGZJLDYXKEAE-SANMLTNESA-N 466.691 5.527 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCSC3CCCCC3)c2)cc1 225358621 FPCGKCNJKKOCEZ-UHFFFAOYSA-N 454.705 6.567 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225605724 ZYQCAOQVYKDBAJ-NTKDMRAZSA-N 473.057 5.738 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 225614851 CRFRCWMQQHHTHQ-INIZCTEOSA-N 453.435 5.418 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 225725518 JNPDOEFRHGIKKO-VGOFRKELSA-N 481.489 6.198 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225743058 PJVAUPZLAXZRSL-LJAQVGFWSA-N 470.657 5.594 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1 225751048 OFMUYMSBDBOSHK-SQJMNOBHSA-N 470.679 5.267 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2cccs2)N3)C1 245227332 CIQCHBQMFZXTHL-NIZXYWGZSA-N 452.546 5.646 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)cc2)O3)cc1 257215768 CROKMEPRCCKPJZ-NDEPHWFRSA-N 477.988 5.241 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)C2CCC(F)(F)CC2)CC[C@@H]1Oc1ccccc1 257252034 JTHTUTUJMPQEJD-ZCYQVOJMSA-N 484.587 5.157 0 40 JKAB O=C1CCCN1Cc1cccc(C(=O)N2CCC[C@H](c3cccc(Oc4cccc(F)c4)n3)C2)c1 257259984 LAWYEVMWTGBRPF-QFIPXVFZSA-N 473.548 5.155 0 40 JKAB O=C(c1cc(-c2cccc(F)c2)no1)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257273783 NIEDAHJZIZFZMV-GOSISDBHSA-N 465.912 5.733 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCc3cccc(Cl)c3)CC(=O)O)ccc2O1 257275195 NOIAMFRPBJVACI-HHHXNRCGSA-N 498.406 5.699 0 40 JKAB O=C(CN1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccc(Oc2ccccc2)cc1 257290121 QBROGYOKUPUYDO-LMSSTIIKSA-N 472.585 5.258 0 40 JKAB CN1C(=O)C2(CCN(C(=O)c3ccccc3Nc3ccccc3)CC2)C[C@@H]1Cc1cccc(F)c1 257338498 YXRZUSCIDNOTMH-DEOSSOPVSA-N 471.576 5.265 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Br)cc2F)cc1OCC 408620137 KNYUTZNXSXBSMG-UHFFFAOYSA-N 475.152 5.791 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C 408620881 KCHACLYCGMWYAC-QGZVFWFLSA-N 488.993 5.145 0 40 JKAB CCc1nc(S/C(=C\c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C(=O)O)n[nH]1 408632187 OOCAQHXFXPXXRY-PLRJNAJWSA-N 492.604 6.710 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408635379 AGYJGOKYDRVMOA-UHFFFAOYSA-N 477.269 6.753 0 40 JKAB CC(=O)Nc1cccc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)c1 408637949 OGKNMENFQNYASA-UHFFFAOYSA-N 474.567 5.617 0 40 JKAB Cc1cccc(C)c1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408639984 HTHDYCKYEMEMBN-GOSISDBHSA-N 479.374 5.850 0 40 JKAB CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408681322 HSPJZJVQKVNRNN-SJLPKXTDSA-N 477.775 5.546 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)cc2)cc1C 408685533 QYLGIJXDGAAWSI-AGTZKDDFSA-N 498.582 5.952 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 408698826 PWJNROZZXGXICT-UHFFFAOYSA-N 453.727 5.603 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2cccc(Cl)c2)c1C 408700222 ZRYTUFNVEYOQOX-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCN(c2ccccc2)CC1 408734705 CEJJDNNSXYKBBP-UHFFFAOYSA-N 485.591 6.318 0 40 JKAB CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 408758721 PUDSGUOUZKRVCQ-KBJUPQRZSA-N 461.517 5.035 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3c(C)n(Cc4ccccc4Cl)c4ccccc34)S2)cc1 408776896 RTFVHYCVMULLST-FUFNRSNVSA-N 488.056 6.813 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4)c(Cl)c3)S2)cc1 408786010 DTXOCSXXVGNKFM-GLSAMTQTSA-N 485.436 6.734 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O 408802191 XMGBUHZCQVBBIB-JGHMOANSSA-N 461.582 7.140 0 40 JKAB COc1ccc2c(Cl)c(C3=N/C(=C\c4ccc(Br)cc4)C(=O)O3)sc2c1Cl 408963571 GBCHAKVWVPSVIG-WQLSENKSSA-N 483.170 6.324 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)C1=O 409059069 OTLFLEUJZKUTCC-ZDLGFXPLSA-N 466.784 6.126 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409082040 QXAJRMBAGGKJPB-UHFFFAOYSA-N 491.440 5.694 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 409082560 QFZYHZBJLUUZRM-UHFFFAOYSA-N 491.440 5.694 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1ccc(Cl)cc1Cl 409084259 CHGSXFIZDUBYOV-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)C1=O 409107042 OKWKPPYFVPOVFG-LICLKQGHSA-N 497.208 5.847 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(CC)cc2)C1=O 409181275 ALNDFGNJIHKCSR-UQQQWYQISA-N 488.609 6.256 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1ccc(C)cc1 409183496 UDONHXCEFCSOMC-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB CCOC(=O)c1cc(-c2ccc(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)o2)ccc1Cl 409215490 ZVCYTABRFSOQJI-NDENLUEZSA-N 488.348 6.671 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O)Nc1ccc(F)c(Cl)c1 409221866 BHTNHCSPUZKUHY-VXLYETTFSA-N 491.327 6.068 0 40 JKAB Cc1cccc(COc2c(Cl)cc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Cl)c1 409230311 BVGKKTAVSHLXLX-CIAFOILYSA-N 487.770 6.632 0 40 JKAB CCCCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 409255342 YVNVMMQUEUEWKU-NRFANRHFSA-N 464.631 5.640 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc(F)c2)N[C@@H]1c1cccc(Br)c1 409331300 ABRDELALSNMAOU-LJQANCHMSA-N 463.372 5.359 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409351559 WWLMIRGSVQGCGH-UHFFFAOYSA-N 481.021 6.031 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1 409386673 WMLUIZLCICMFES-UHFFFAOYSA-N 495.910 5.723 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1cccc(OC(F)F)c1)c1cn(CC(C)C)c3cccc(c13)N2 524733228 AGLCSPFHYXJHNF-JOCHJYFZSA-N 465.500 5.099 0 40 JKAB O=C(CCCc1c[nH]c2ccccc12)N1CCC[C@@]2(CCCN2c2ncnc3ccccc23)CC1 585100108 FUYYOMDNUAFSGZ-GDLZYMKVSA-N 467.617 5.486 0 40 JKAB Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2nc(C)c(Br)s2)ncc1C(=O)O 585266491 DNERJBHBLPJFFB-GOSISDBHSA-N 487.423 5.137 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc2Cc2cccc(c2)C1 643579623 DWNZGMRMRIYJBD-SANMLTNESA-N 480.649 5.281 0 40 JKAB Brc1ccc2c(c1)O[C](c1ccccc1)n1c-2cc2cc(Br)ccc21 1560406112 TWCOHSBIWQIDJI-UHFFFAOYSA-N 454.141 6.612 0 40 JKAB COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C]1C(=O)O 1560406224 SMNSMDYBIGEASG-UHFFFAOYSA-N 474.577 5.861 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc(Cl)c3C)n2)cc1 646615 CVYNDJUXBWHYLR-UHFFFAOYSA-N 467.900 5.864 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1 680598 SBVMTKOKNPOOEQ-UHFFFAOYSA-N 498.029 6.332 0 40 JKAB CCOC(=O)C1=CN(c2ccc(C)c(C)c2)C=C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1 717121 CBHJMPOODXKWPK-UHFFFAOYSA-N 473.491 5.820 0 40 JKAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(N2CCCCC2)cc1 724529 GNYHEQHJQAKDKF-UHFFFAOYSA-N 482.216 5.528 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1cccc(Cl)c1 899828 AHODIRGJRWDACO-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1 901595 SJXRXPAROLCRNX-CYBMUJFWSA-N 451.539 6.468 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3ccc(C(F)(F)F)cc3)cc12 1834521 KLPFGHZPYBESSJ-UHFFFAOYSA-N 470.443 6.883 0 40 JKAB biogenic CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1 1858962 QRRPHWQBFJBNJV-UHFFFAOYSA-N 463.569 6.120 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1)c1ccc(Cl)cc1Cl 2056906 AOQKMAVBHQMYHS-UHFFFAOYSA-N 498.591 6.914 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)n2-c2cccc3ccccc23)cc1 2074084 VPASOUBIKYVOGM-UHFFFAOYSA-N 464.594 5.804 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(CC)cc3)o2)sc2c1CC[C@@H](C)C2 2084717 KYBQTWXBXOSEPQ-MRXNPFEDSA-N 467.587 6.036 0 40 JKAB COc1ccc(OC)c(-c2nc(C(=O)NCc3ccccc3OC)cc3c2[nH]c2ccccc23)c1 2113170 RWCBTKBPAHFJMQ-UHFFFAOYSA-N 467.525 5.339 0 40 JKAB biogenic Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccn2)cc1 2227071 WAVZIPLSQVFSPY-UHFFFAOYSA-N 469.492 5.387 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(C)cc4)N2N1)[C@@H](c1ccc(F)cc1)Oc1ccccc13 2254925 ZFFREYFSEAERPK-BJKOFHAPSA-N 456.546 5.629 0 40 JKAB CCCCCSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2287166 GWOFCAXZIQDAHP-UHFFFAOYSA-N 498.696 6.647 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2-c2ccc(C)cc2)C2(CCCCC2)Cc2ccccc2-3)cc1 2319525 ZFZJUTZMXSGLSQ-UHFFFAOYSA-N 492.688 7.567 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)cc1 2382366 HOPDAQKALCUZLH-UHFFFAOYSA-N 479.627 5.271 0 40 JKAB O=S(=O)(c1ccc(F)cc1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31 2419558 XVHCDBAINOELBI-VWLOTQADSA-N 452.595 5.910 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1F 2605166 YNFIKUOISRXMOJ-UHFFFAOYSA-N 477.348 5.929 0 40 JKAB CC(C)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 2647642 MWDNEBYDYCUMIW-UHFFFAOYSA-N 498.048 5.227 0 40 JKAB CCCN(CCC)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(C)c3)c12 2693336 WYLJLAHBAOFURZ-UHFFFAOYSA-N 465.644 5.669 0 40 JKAB COc1ccc(CNc2nc(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3ccccc23)cc1 2948826 ZEHUBJMYAVNBJF-UHFFFAOYSA-N 489.988 5.204 0 40 JKAB CCOc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)cc1 3012021 UPKIYNZMASEJBB-IEBWSBKVSA-N 464.875 5.848 0 40 JKAB COC(=O)c1cc(Br)c(OC(=S)N(CC(C)C)CC(C)C)c(Br)c1 3089862 DSILPAXDBBFSHO-UHFFFAOYSA-N 481.250 5.276 0 40 JKAB Cc1cccc(N[P@@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)c1C 3199315 QKZNSSGRAUAJOY-UMSFTDKQSA-N 473.492 5.891 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(OC(F)(F)F)cc1 3224276 YJVNNXKFCBXOIM-UHFFFAOYSA-N 499.367 5.538 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)c1C(N)=O 3267247 MWZXMVQATLHNDL-UHFFFAOYSA-N 487.610 5.058 0 40 JKAB C[C@H](OC(=O)c1ccc(I)cc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3271448 FOPIVWWAJPENTM-QMMMGPOBSA-N 498.531 5.435 0 40 JKAB Cc1oc2cc(OCC(=O)N3CCCc4ccccc43)ccc2c(=O)c1Oc1ccc(C(C)C)cc1 3295289 MEJBGKGNXHGZFS-UHFFFAOYSA-N 483.564 6.375 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)cc1)c1oc2ccccc2c1CSCc1ccccc1 3334906 GUJPLRQKWWXNBH-UHFFFAOYSA-N 458.583 5.955 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)Nc1c(F)cccc1F 3372574 CZTCWKPVCPUCFM-UHFFFAOYSA-N 450.363 5.523 0 40 JKAB COc1ccc(-c2csc3nc(C)nc(Sc4ncc(C(F)(F)F)cc4Cl)c23)cc1OC 3385656 NDDFJOPAGALGQJ-UHFFFAOYSA-N 497.951 6.902 0 40 JKAB Cc1sc2nc(CS[C@H](C)C(=O)OCc3csc(-c4ccccc4)n3)[nH]c(=O)c2c1C 3448525 BRLPTIXRNLJGSR-CQSZACIVSA-N 471.629 5.090 0 40 JKAB CC(C)c1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)cc1 4122023 BILJCPQYSLQWAQ-UHFFFAOYSA-N 489.488 6.084 0 40 JKAB CC[C@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 4647352 RNHALBZMXDEODU-INIZCTEOSA-N 450.539 5.827 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(F)cc4Cl)ccc3o2)cc1 5944512 DSYRCVHXVDTUBY-UHFFFAOYSA-N 481.980 6.712 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cccc(-c2n[nH]c(=S)n2[C@@H](C)CCCC(C)C)c1 6170905 SQVWTHMJQRKTDD-KRWDZBQOSA-N 474.652 5.804 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1-c1ccccc1 6177663 MSDGDEWEFPAUDZ-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2cccc4ccccc24)CCCCC3)cc1 8445646 IAELFZFNTBOKOP-UHFFFAOYSA-N 484.621 6.612 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c1 8452530 WTRLAFRUZKLBGU-LJQANCHMSA-N 479.020 6.932 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)c2cnc3ccccc3n2)c1C(=O)N1CCCCC1 8707407 QHQJXWCQQBQEQM-UHFFFAOYSA-N 456.571 5.545 0 40 JKAB Cc1cc(C)c2c3ccccc3n(CCNC(=O)c3nnn(-c4ccccc4)c3-c3ccccc3)c2n1 8757925 IIUCWSBOSZKCCL-UHFFFAOYSA-N 486.579 5.484 0 40 JKAB O=[S@@](Cc1ccc(Cl)cc1)c1nnc(COc2cccc(C(F)(F)F)c2)n1-c1ccccc1 8763246 LQIVRLNGPRHJPQ-MGBGTMOVSA-N 491.922 5.826 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nnc(-c4ccccc4F)n3Cc3ccccc3)[nH]c(=O)c2c1C 8824197 GQSVNZMWGFHSGT-MRXNPFEDSA-N 491.617 5.901 0 40 JKAB O=C(c1ccc(Cl)cc1)n1ccc(-c2cccc(OCc3ccc(Cl)cc3Cl)c2)n1 8857171 QGZMFYKMIMVXPR-UHFFFAOYSA-N 457.744 6.778 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)C)cc3)cc2Cl)CC1 8897275 JWINBSJOCZXLBC-UHFFFAOYSA-N 487.069 5.039 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 8898472 LFPVLHAUTRUYFV-INIZCTEOSA-N 482.447 6.108 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)cc1 8900477 AVNZEPPKGBAAAP-UHFFFAOYSA-N 485.632 6.315 0 40 JKAB CCCOc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 8901594 WIQVXMHTJKYVKG-UHFFFAOYSA-N 477.992 5.344 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1Cl)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 9056709 YRXCOOJKPIRNJZ-UHFFFAOYSA-N 462.163 7.768 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)nc2ccccc21 9125872 WJWONBVFUQSCAX-UHFFFAOYSA-N 460.559 5.048 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)c3ccccc3)cc2Cl)cc1 9203498 HASUPEVKNZUASR-UHFFFAOYSA-N 451.906 5.586 0 40 JKAB COc1ccccc1-c1c(-c2ccc(OCc3c(F)cccc3Cl)cc2O)n[nH]c1C(F)(F)F 9280999 LFBGIZXOYVBGTF-UHFFFAOYSA-N 492.856 6.848 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nnc1-c1ccncc1 9285459 PEYKJMNSGGHNQA-UHFFFAOYSA-N 495.612 5.171 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(S[C@H](C)C(=O)Nc5ccccc5)nnc4c23)CO1 9308052 KTTSQNDSHIFZNS-ZLOXQWCVSA-N 499.687 5.422 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4[C@H](C)CCC[C@H]4C)c(Cl)c3N2)cc1 9309885 YOETVQNKBADGSU-KFZJALRRSA-N 470.923 5.609 0 40 JKAB COc1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc(OC)c(OC)c2)cc1OC 9328015 GXJOSZIOKIGBQE-UHFFFAOYSA-N 477.538 5.215 0 40 JKAB CC(C)n1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccccc1F 9329093 LLYQWIFTDANPQP-UHFFFAOYSA-N 476.602 6.587 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccccc2Br)cc1 9413792 IYNMXTAFOVSQIG-UHFFFAOYSA-N 465.303 5.709 0 40 JKAB CC(C)c1ccc(CN(C(=O)c2sc3cc(Cl)ccc3c2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 9424756 RAGDOUOFUGSZKF-GOSISDBHSA-N 496.481 6.161 0 40 JKAB CCN(CC)c1cc(C)nc(Nc2ccc(NS(=O)(=O)c3cc(Cl)c(C)cc3OC)cc2)n1 9572529 GPPABFHFFNIHAW-UHFFFAOYSA-N 490.029 5.146 0 40 JKAB COc1ccc(N([C@H](C)c2nnc(-c3cccs3)o2)S(=O)(=O)c2cc(C)ccc2C)cc1 9582632 YOAOAFOHBUJHNC-QGZVFWFLSA-N 469.588 5.380 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1 9593903 QDEGYAYOLVUKQJ-DNQXCXABSA-N 485.613 5.358 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccc(Br)cc1)Nc1ccc(F)cc1 9599252 SZWSRDTXAHGRSB-UHFFFAOYSA-N 488.426 6.212 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)cc1 9613327 QLGWRGAJWHMJMI-UHFFFAOYSA-N 472.010 5.264 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)Nc1ccccc1 9664229 IKIAXXDXXSFQMD-UHFFFAOYSA-N 479.403 5.487 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)N(CC)CC)n2)Cc2cc(C)ccc2O3)cc1 9859587 WBHUKSSTPPVPJY-UHFFFAOYSA-N 463.603 5.508 0 40 JKAB CC(C)CC(=O)n1nc(NCc2cccc3ccccc23)nc1NCc1cccc2ccccc12 9948730 UBFSTEGTEIEGLO-UHFFFAOYSA-N 463.585 6.495 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccc(OC)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12124373 OYFGZFXMJLQYQN-PQHLKRTFSA-N 486.612 6.905 0 40 JKAB CC(C)(C)c1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 12193842 AUBIYKNMBZMNOR-ILBGXUMGSA-N 451.397 7.533 0 40 JKAB C[C@@H]1S[C@@H](c2ccc(Cl)cc2Cl)N(c2nc(-c3ccc(Cl)cc3Cl)cs2)C1=O 12338589 GDTGGKZRUXZYDL-YYSFKGJASA-N 490.264 7.591 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)c3cc(Cl)sc3Cl)ccc2C)c1 12521384 KRSGBIBZZYKQED-UHFFFAOYSA-N 455.388 5.725 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2[C@@H](C)CCC[C@H]2C)sc2c1CCCC2 12559086 ZGWXUCHEFVVSPO-CALCHBBNSA-N 464.635 6.258 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](NC2CCCCCCC2)c2ccccc2)sc2c1CC[C@H](C)C2 12565748 KVBUMQBUIHGSJX-DFBJGRDBSA-N 482.690 6.432 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](NC2CCCCCCC2)c2ccccc2)sc2c1CC[C@@H](C)C2 12565751 KVBUMQBUIHGSJX-KBMIEXCESA-N 482.690 6.432 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)NC2CCCCCC2)nc2sc3c(c2c1=O)CCCC3 12631583 KPMMBAFPWSXQMG-UHFFFAOYSA-N 481.687 5.566 0 40 JKAB C[C@@H](c1nnc(SCc2ccccc2OC(F)F)n1-c1ccc(F)cc1)N1CCCCC1 12640839 ZXYJHYNMEIUJTB-INIZCTEOSA-N 462.541 5.847 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)N1CC[C@@H](C)Sc2ccccc21 12763853 JJZBPWGRGCXUCJ-CQSZACIVSA-N 473.957 5.048 0 40 JKAB O=C(NCCc1ccc(Cl)cc1)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1 12885083 NLZAGXKRVGNLKV-UHFFFAOYSA-N 469.928 5.738 0 40 JKAB biogenic COc1ccc(CCCN(C)C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)cc1OC 12888053 KTKHSARNIONABJ-UHFFFAOYSA-N 472.994 5.376 0 40 JKAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3sc4nc(C(C)(C)C)nc(C)c4c3C)n2)c(F)c1 13001998 IIVXTDDSPBVZPD-UHFFFAOYSA-N 497.621 6.079 0 40 JKAB S=c1n(CN2CCC[C@H](c3nc4ccccc4s3)C2)nc(-c2cccnc2)n1Cc1ccccc1 13073413 SPNITSDUQOLLNF-QFIPXVFZSA-N 498.681 5.971 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)sc2C)cc1 13096018 ZVNRXNLPLJNMGZ-UHFFFAOYSA-N 457.580 6.656 0 40 JKAB CC[C@H](C)c1ccc(-n2c(S[C@@H](C)C(=O)NC3CC3)nc3cc(Cl)ccc3c2=O)cc1 13139238 VUWBFIQFCIPPKC-GJZGRUSLSA-N 456.011 5.312 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 13497877 PHVJAVSKCPOGDE-AREMUKBSSA-N 480.605 5.662 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4Cl)n12)CC[C@H](C)C3 13499759 JOUVXJROKLOWRE-LBPRGKRZSA-N 472.039 5.410 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500931 PWHZKKYKBWKIGK-VWLOTQADSA-N 488.636 5.773 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1cccc(F)c1 13502108 UAHJBCUXGQRWDP-SANMLTNESA-N 475.564 5.456 0 40 JKAB COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5cccc(C)c5C)CC4)n3n2)c1 13562754 CHUMYTQQSYMROD-UHFFFAOYSA-N 489.623 6.015 0 40 JKAB COc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)ccc1OCc1ccccc1 13660317 SBUFCEPSEDZTNS-QDPGVEIFSA-N 468.578 6.578 0 40 JKAB CCOc1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 13668968 JAIXLJFTSMRQFE-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN23)c1 13778699 BYUDYHWZQWGXMO-GGAORHGYSA-N 469.766 6.353 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(C)c3C)cc2)c(C)c1 13936315 NJTJNLFRDRVBQN-UHFFFAOYSA-N 453.633 5.838 0 40 JKAB CC(=O)NCCc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccco3)n2)cc1 14240416 IXUPRTVFWZHLGS-NRFANRHFSA-N 462.600 5.499 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1cccc2c(Cl)cccc12 14271160 LCAPNUAJCXWCGV-UHFFFAOYSA-N 454.176 6.036 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1 14398053 YBSZRYBLEMPXDO-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1nn(-c2nc3ccccc3[nH]2)c2c1[C@H](c1ccc(OCc3ccccc3Cl)cc1)CC(=O)N2 15084799 RLEAYESIODVPNF-FQEVSTJZSA-N 483.959 5.764 0 40 JKAB CC(=O)c1ccc(S(=O)(=O)Oc2cc3ccccc3cc2C(=O)Nc2ccccc2C)cc1 15331356 YBHSGQFCZGKZJG-UHFFFAOYSA-N 459.523 5.371 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)CN[C@@H](C)c2ccccc2)sc2c1CCC2 15946673 QDRFMTBYEMZLJM-HNNXBMFYSA-N 484.021 5.440 0 40 JKAB CCn1c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 16051058 CAHFVMWXGDEEMQ-OLZOCXBDSA-N 497.602 5.414 0 40 JKAB COc1cc(CNCc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1 16195457 ALIJAKKDGUOHQT-UHFFFAOYSA-N 464.762 6.119 0 40 JKAB COc1cc(CNCc2ccccc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16195653 XWYHZFMQDNEPIH-UHFFFAOYSA-N 471.211 7.178 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)cc3)nc2c1 16268773 YEHGJLCHMINTOF-UHFFFAOYSA-N 477.589 6.905 0 40 JKAB FC(F)(F)c1nc(Cc2c(Cl)cccc2Cl)ncc1-c1nnnn1-c1ccccc1 16523892 STAOPIFPRYNWFD-UHFFFAOYSA-N 451.239 5.036 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(O[C@@H](C)CC)c4)ccc3o2)cc1 16610456 RRYVRSFNHFEUKC-KRWDZBQOSA-N 489.597 6.198 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2cc(F)cc3c2O[C@H](c2ccsc2)OC3)CC1 16695580 FYKABRBYLQVXDM-AREMUKBSSA-N 496.560 5.074 0 40 JKAB COc1ccccc1CNc1nc(Nc2ccc(Cl)cc2)c2cnn(-c3ccccc3)c2n1 16973277 VDOYBHRMEHKDOH-UHFFFAOYSA-N 456.937 5.833 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@H]1c1ccc(OCC)cc1 19820823 WRZXVLGHFHIXOP-UIOOFZCWSA-N 483.568 5.059 0 40 JKAB CCOc1ccccc1N1CCN(C(=O)c2c(C)c(-c3ccc(OC)cc3)nc3ccccc23)CC1 20190160 BIHDPJQQUWUHLA-UHFFFAOYSA-N 481.596 5.580 0 40 JKAB Cc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C(C)(C)C)C4)c3ccccc3n2)c1 20417537 MRGJMZNHHXJKSO-IBGZPJMESA-N 497.664 6.774 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 20894901 VXNAIOLUUOAHCG-UHFFFAOYSA-N 451.548 5.727 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)c4ccccc4I)ccc3o2)c1 21579046 NGSWOFKLQTVEMC-UHFFFAOYSA-N 470.266 5.360 0 40 JKAB Cc1ccc(-n2nc3cc(C)c(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)cc3n2)cc1 21595482 MZZBGRQTYYVREP-UHFFFAOYSA-N 456.590 6.131 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1cccc(Cl)c1 21935796 DFOOIFGQCPRFQN-RBUKOAKNSA-N 454.983 5.105 0 40 JKAB Cc1ccc2nc(-c3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3Cl)oc2c1 21963675 ZVLSOEYISDGOLQ-KIBLKLHPSA-N 469.722 6.698 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2c(Cl)cccc2Cl)cc1 22233569 OLWMAPSRXOYQOH-UHFFFAOYSA-N 497.375 5.116 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccc(Cl)cc2)cc1 22320902 IMDYZBOVNPPDTR-DEOSSOPVSA-N 469.006 5.038 0 40 JKAB Cc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 22626425 UJURDDIPJPXNRI-NRFANRHFSA-N 454.546 5.127 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(C)c4)CC3)ccc21 24612340 YUWBDMPTURVWOQ-UHFFFAOYSA-N 489.641 5.303 0 40 JKAB COc1ccc(NC(=O)c2nnc(CN(CCc3ccccc3)Cc3ccc(C)s3)s2)cc1 25063758 NYUQZUFENOTEJD-UHFFFAOYSA-N 478.643 5.414 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N[C@H](C)CCc1ccccc1 25397023 VGKYVLQIXLPQOY-OAQYLSRUSA-N 498.668 5.806 0 40 JKAB COc1cccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccc(F)cc2)c1 25501324 ASUWUKGWYHZWDY-UHFFFAOYSA-N 482.511 5.321 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3n2)cc1 26124061 ZQVSTGKABOBMST-UHFFFAOYSA-N 479.323 6.248 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3n2)cc1 26124736 BJCJRGJAUACENJ-UHFFFAOYSA-N 493.350 6.557 0 40 JKAB Cc1cc(C(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)c2c(C)noc2n1 26698990 ZXYKGYUGSSGRPL-UHFFFAOYSA-N 455.396 5.102 0 40 JKAB CC1=C(C(=O)OCC(C)C)C(c2ccc(-c3ccc(Cl)cc3)o2)C(C(=O)OCC(C)C)=C(C)N1 26964945 BVLIUDODKGWUHO-UHFFFAOYSA-N 486.008 6.233 0 40 JKAB CCOc1ccc(/N=c2\sc(NC(C)=O)c(-c3ccccc3)n2-c2ccc(OCC)cc2)cc1 28405664 DTLNOELHRIZOLL-OHYPFYFLSA-N 473.598 6.194 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)c(C)c1 30863380 IUIZJUBMYRGVPE-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3nc(C)c(-c4nc(-c5ccccc5)no4)s3)no2)cc1 31814935 DLOKLGSTWBJFIU-UHFFFAOYSA-N 459.487 5.084 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccc(Cl)c1Cl 32116781 GODBOOYSMVICNC-UHFFFAOYSA-N 478.129 6.522 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)c3cc(-c4ccccc4)n(-c4nc5ccccc5s4)n3)c2c1 33435894 MMWJZIDPSGOGMB-UHFFFAOYSA-N 493.592 5.611 0 40 JKAB Cc1cccc(COc2ccc(/C=C3\SC(=O)N(Cc4c(Cl)cccc4Cl)C3=O)cc2)c1 33482318 UAAJKZWPTAPCBD-QRVIBDJDSA-N 484.404 7.117 0 40 JKAB O=S(=O)(c1ccc(-c2csc(-c3ccccc3)n2)cc1)N1CCC(Cc2ccccc2)CC1 33727364 RYDWHKRDRFLVHE-UHFFFAOYSA-N 474.651 6.121 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccccc2F)c(OC)c1 33785141 ZLMQACGXEOPVSP-JOCHJYFZSA-N 454.523 5.181 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(=O)C[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 33832838 IZWBODJDDBCDFA-DXEZAUPJSA-N 470.694 6.413 0 40 JKAB biogenic,in-vitro Cc1cc(O)cc2c1[C@@H](c1ccccc1)[C@@H]1CCC[C@H]3[C@@H](c4ccccc4)NC(=S)N[C@]31O2 36044222 OSMMFDTVBGGXAE-TZNQJFSHSA-N 456.611 5.557 0 40 JKAB CCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(OCc2ccccc2)cc1 38250208 VGHPGNKDXWAOLE-FCHUYYIVSA-N 455.551 5.242 0 40 JKAB in-vitro CC1CCN(Cc2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)CC1 38858061 LFKZPBDAHWJNKY-UHFFFAOYSA-N 467.657 5.466 0 40 JKAB O=S(=O)(c1cccc(Cl)c1F)N(Cc1ccc(Br)cc1)Cc1ccccn1 48313194 LCBSBYNMGCHFQL-UHFFFAOYSA-N 469.763 5.028 0 40 JKAB Cc1nc(-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)c3cc(Cl)cc(Cl)c3)c2)[nH]c1C 48361994 QHPIZQJPYUUCJZ-FQEVSTJZSA-N 457.361 5.244 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 57640568 BCFIAWXPOPOCFH-VWLOTQADSA-N 472.637 5.376 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(C)cc4)cc3s2)c1 59483442 HBAIMQBSYUQHTD-UHFFFAOYSA-N 493.610 5.605 0 40 JKAB CC1(C)C[C@@H](NC(=O)N2CCc3ccccc32)C[C@](C)(CNC(=O)N2CCc3ccccc32)C1 59497661 HOMLZVGGBSJTKC-DFHRPNOPSA-N 460.622 5.116 0 40 JKAB CCc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985499 JAUQAGFNVVTWJE-RUZDIDTESA-N 478.614 5.142 0 40 JKAB O=C(Nc1ccccn1)c1cc2cc(Br)ccc2o/c1=N\c1ccccc1C(F)(F)F 67295119 DCXMIJJXWTUKTR-HFTWOUSFSA-N 488.263 6.094 0 40 JKAB CCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1OC 72332653 ACQRMTGXEJBFJA-SQJMNOBHSA-N 479.374 6.099 0 40 JKAB CC(=O)Nc1ccc(-c2cc(C(=O)c3ccc(Cl)cc3Cl)sc2N2CCOCC2)cc1 85430281 IWGCOUURORYJGO-UHFFFAOYSA-N 475.397 5.748 0 40 JKAB COC(=O)C[C@H](c1ccc(OCC(C)C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96114766 SVQMNDKDWKIRAF-HSZRJFAPSA-N 488.536 5.601 0 40 JKAB biogenic O=C(COc1ccccc1Cl)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@H]1c1cccs1 96398746 GYOIJOBFHJTURY-YPODGNFJSA-N 469.031 6.665 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H]([C@]4(CC)CCC(CC)=CO4)[C@H]3C2=O)cc1 101031213 QJZAAVNLNNRBFQ-VZTVMPNDSA-N 490.600 5.407 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 102068364 BZRJJPZWAKZLLQ-RNODOKPDSA-N 455.571 5.743 0 40 JKAB CCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cc(OC)c(OC)c(OC)c1 102694948 RFBOQBYFVCVIFF-SANMLTNESA-N 478.589 6.305 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1Cc1ccccc1F 106696925 TVWCBWUEWYPSTR-NTFVMDSBSA-N 492.575 7.218 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OC(C)=O 106701404 XYCVBHADUIYJPQ-LSCVHKIXSA-N 452.315 5.164 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O)Nc1ccccc1 106710739 KEHCFHYNOMBYJK-IWIPYMOSSA-N 467.550 5.365 0 40 JKAB CCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118928126 HDCRAXGDAFODLS-IZPGQEACSA-N 472.754 8.960 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 223025779 OKEZLSOKPOKOOF-GDLZYMKVSA-N 486.656 5.267 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 223147665 VWDYSHZLPCMXEN-LJQANCHMSA-N 473.853 5.433 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2cccc(Cl)c2)cc1 223164058 PPINKTMPLGEIGC-IBGZPJMESA-N 483.033 5.210 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1C(C)C 223312783 VIZFAYZVDNEEEP-FQEVSTJZSA-N 480.630 5.727 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 223393442 BRXPBQWZGPKIPW-QHCPKHFHSA-N 459.030 5.564 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 223634791 RPEGEGZSWSRTNG-INIZCTEOSA-N 453.435 5.088 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 223682168 SZURTVAZXKVTPX-VWLOTQADSA-N 499.438 5.457 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1F 223709479 GJJJCHWKXNLHIR-RXFWQSSRSA-N 464.556 5.062 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NCCOc3ccccc3C(C)C)cc2)S(C)(=O)=O)c1 223825114 HLCIESLYIOYCGR-UHFFFAOYSA-N 494.657 5.202 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 223900069 SZYBQEUYIBCXIZ-NRFANRHFSA-N 485.839 5.749 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 223905849 MJTYJJUZRXARKM-RPBOFIJWSA-N 457.578 5.255 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 224112975 DVBMZAUCYKOZQK-IBGZPJMESA-N 489.454 5.085 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)cc1 224315898 CGRBOLJKFXGHBC-SXOMAYOGSA-N 469.610 6.534 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224393135 KPFIMDHNCRJMMQ-XZOQPEGZSA-N 466.944 5.981 0 40 JKAB COc1ccc2cc(S(=O)(=O)NCCSCc3ccc(Cl)cc3Cl)ccc2c1 224432028 YCEVFUGDFFYKGZ-UHFFFAOYSA-N 456.416 5.367 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 224516812 OKFBCCYJDDFXGX-XMMPIXPASA-N 475.460 6.019 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 224598872 YOBSTLIBSJOXNB-SANMLTNESA-N 479.020 5.057 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 224672126 DWEXZMGIEKGCLP-HNNXBMFYSA-N 471.425 5.308 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1CN(C)S(=O)(=O)c1ccccc1 224769211 DWHUBKAZMUOBHT-UHFFFAOYSA-N 479.385 5.075 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 224781031 NCIULQSBJLCAHG-SANMLTNESA-N 491.031 5.418 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 224843682 CCYYELYZCSUDRT-OAQYLSRUSA-N 469.384 5.091 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1cc(Cl)ccc1O 224863715 DROQPNPNOQYWQL-BJKOFHAPSA-N 476.989 5.417 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)ccc1Br 224924787 ZXMNSWIFSJUYPE-OFAXGOBFSA-N 497.462 5.310 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 224943526 VWYNLZMRYMMJKZ-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)cc1Cl 224969399 OBMBHQNKYUHUMR-RPWUZVMVSA-N 479.964 6.320 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 225026888 RHUVNWWGOSEXDG-XMMPIXPASA-N 457.014 5.284 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 225036524 JKDWIIPYBQSXHV-VWLOTQADSA-N 487.109 6.138 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 225062289 GMVNBNUZWQZOQI-VWLOTQADSA-N 499.438 5.537 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225127092 QJUAJKLNOMGOCT-QGZVFWFLSA-N 479.473 5.952 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1C 225128067 ZYWNDIQBJZISIS-VWLOTQADSA-N 450.623 5.247 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225150886 YSGAZLTXSUFPJU-SANMLTNESA-N 499.095 6.273 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 225227648 GYHNKMWAQPWTQO-NDEPHWFRSA-N 454.614 5.318 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 225248613 GPOQJZIYUGGNPD-CVEARBPZSA-N 453.435 5.418 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 225307182 PMCMVBDCTMVCEF-MOPGFXCFSA-N 477.476 6.381 0 40 JKAB CCOc1ccc(-c2noc(CNC(=O)c3cccc(OCc4ccccc4Cl)c3)n2)cc1 225781430 QXXPMWSUNGOJAZ-UHFFFAOYSA-N 463.921 5.298 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2nnc(SCc3ccccc3)s2)c2ccccc2)cc1 225872299 FGLWEQJOMLQLOC-CJLVFECKSA-N 459.596 6.018 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225917297 CMKDBBQWQDIEFY-LJQANCHMSA-N 476.650 5.060 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225917362 UGKDVWLMGPQXEQ-WOJBJXKFSA-N 490.677 5.306 0 40 JKAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)c3cccc(NCc4cccnc4)c3)n2)nc1 257211116 BXNYLINHPQHEFF-AREMUKBSSA-N 492.583 5.022 0 40 JKAB O=C(O)c1cnc(N2CCC[C@@H]2c2cccc(Br)c2)nc1COc1ccccc1Cl 257245018 INUFABFSGPRMQJ-LJQANCHMSA-N 488.769 5.511 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 257273558 NHCWLOSTSWDUAT-MHZLTWQESA-N 481.951 5.185 0 40 JKAB O=C(O)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(OCc2ccc(F)cc2)c1 257285467 PHDZGTGDWYBNNU-UHFFFAOYSA-N 462.304 5.439 0 40 JKAB Cc1cc(OCC2(CC(=O)N3CCCCC3)CCN(C(=O)c3ccccc3F)CC2)ccc1Cl 257321029 VZTMJTAFZAXNRD-UHFFFAOYSA-N 487.015 5.492 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408536179 YMBRTJFPBNTKPL-MRXNPFEDSA-N 497.831 5.839 0 40 JKAB O=C1CS[C@H](c2ccc(OCc3ccccc3)c(Br)c2)N1c1ccc(Cl)cc1 408558025 RONJATBCBYKKBR-JOCHJYFZSA-N 474.807 6.460 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)N[C@H](C)c2ccccc2)c1 408580028 PPYWFCNJLSRSEE-GOSISDBHSA-N 488.975 5.111 0 40 JKAB CCc1nnc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)O)o1 408632495 QNHHKEXQLVZZMG-MFOYZWKCSA-N 451.331 5.736 0 40 JKAB CCCc1nc(S/C(=C\c2c(OCc3ccccc3F)ccc3ccccc23)C(=O)O)n[nH]1 408632529 QYBSVVKSJFPQED-HMAPJEAMSA-N 463.534 5.846 0 40 JKAB O=C(O)/C(=C/c1cc2c(cc1Br)OCO2)Sc1nnc(-c2ccc(Cl)cc2)o1 408633382 KGBQIBSAHFZKQL-UUASQNMZSA-N 481.711 5.099 0 40 JKAB CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)cc1OCC 408633445 MYRSHYAZCMHXOE-ZHZULCJRSA-N 473.982 5.634 0 40 JKAB O=C(O)/C(=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1)Sc1nc2ccccc2o1 408634126 PLGUZCOAFVFNPW-NHDPSOOVSA-N 472.349 6.931 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3)[C@H](C)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408659168 VSGJVYFYZVQTOH-RPQNVMPDSA-N 487.383 5.043 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c(C)c1 408667313 QDJDUYWKHQUXRR-QYXIYQDXSA-N 465.590 5.717 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 408667426 QQXJUHCNGIXUDE-VWQFJMCTSA-N 486.008 6.062 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc(Br)cc2)nc1-c1ccccc1 408696106 WERMCQHAHYWEBS-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2cc(C)ccc2C)c1 408696671 DHVABZLLLCUZOQ-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Br)cc2)n1 408699713 VWQIHTZPQDUURB-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(Cl)cc1C(F)(F)F 408700769 LOEWTHQRSFAHIN-UHFFFAOYSA-N 490.931 5.040 0 40 JKAB COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 408719597 YUHLFKKRSDOFBH-QAQXJPMASA-N 463.533 5.021 0 40 JKAB C[C@H]1[C@H]2C[C@@H](CC1(C)C)N(C(=S)Oc1ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c1)C2 408735437 QAIKKLMXYOUEBF-OYDLWJJNSA-N 493.676 7.384 0 40 JKAB Cc1ccc2nc(NC(=O)[C@H](NC(=O)C(c3ccccc3)c3ccccc3)C(C)C)sc2c1 408738927 XCPSBMOBIWRSBU-XMMPIXPASA-N 457.599 5.516 0 40 JKAB CN(Cc1ccccc1)C(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 408774086 AHTNMNWOMKHMAJ-UHFFFAOYSA-N 470.594 5.354 0 40 JKAB CCOc1cc(/C=C2/N=C(Cc3ccccc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 408845727 RHUOAEUMOOHKLF-KGENOOAVSA-N 461.901 5.497 0 40 JKAB Cc1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2Cl)cc1 408871015 XANFDKDBMDQMLI-QRVIBDJDSA-N 484.404 7.117 0 40 JKAB CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1 409004121 WPVQEDYAZFNGHC-UGSOOPFHSA-N 453.764 5.382 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCc1cccc(C)c1 409026204 IXIOJTQLMJATOW-JLPGSUDCSA-N 455.554 6.225 0 40 JKAB CCc1ccccc1N(CC(=O)NCCSCc1ccccc1C)S(=O)(=O)c1ccc(C)cc1 409026934 IOSBKQOGTZKNBJ-UHFFFAOYSA-N 496.698 5.111 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1OC 409056179 GMRDVONYUWRKSF-DHDCSXOGSA-N 454.729 5.361 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2ccccc2Cl)cc1 409062865 CBQICBQBGWFTAW-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)Cc2ccccc2)cc1 409063730 BRJPHXFREVEZNM-UHFFFAOYSA-N 498.648 5.415 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O 409098986 RTUGAJZIUIRXAU-HMAPJEAMSA-N 495.025 6.475 0 40 JKAB CC(C)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)c2ccccc21 409123473 CCFKZYCPVSMQTK-NKVSQWTQSA-N 459.398 6.841 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@H]3C)c3c(CC)cccc23)C1=O 409126264 BCCOPHBTZJMHFX-OSVNEOKWSA-N 467.635 5.441 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cn(Cc3ccccc3)c12 409133165 MTJBALKKLCGOTG-MYYYXRDXSA-N 470.569 6.628 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OC(C)C 409168430 MJFZKALMCYRMIX-UDWIEESQSA-N 474.966 5.201 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1 409177688 GHEHCSHLLZTPCO-NTUHNPAUSA-N 461.370 5.755 0 40 JKAB Cc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)c(C)c1 409194946 NLECOIDZZDDRBH-UHFFFAOYSA-N 457.393 6.099 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N1CCc1ccccc1 409208876 CUOLUIUJJWEBMV-XYGWBWBKSA-N 456.542 6.108 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1Cl 409369709 FBWOSZBBBGEDGA-MRXNPFEDSA-N 493.412 5.359 0 40 JKAB COc1ccccc1CN1CCCCCCCN(C(=O)C(C)C)c2ccc(C(=O)O)cc2C1 643583012 GEIYJCWOZPPYOT-UHFFFAOYSA-N 452.595 5.349 0 40 JKAB CN1CCCCCCCN(C(=O)c2ccc3ncccc3c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584398 POAAIZBVEDWWSQ-PXJZQJOASA-N 499.655 6.103 0 40 JKAB CN1C(=O)C=C[C@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)Nc3ccccc3C(F)(F)F)CC[C@H]12 1529084362 YFBLEKKYWFJKBP-OEAMVDBMSA-N 474.567 5.900 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C(=O)N1 2037949736 XCZBLVRPGKJUML-SANMLTNESA-N 494.651 5.775 0 40 JKAB COc1ccc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@H]3c3ccccc3)CC2)cc1 2037978364 RVPLTYFUROBXHR-GDLZYMKVSA-N 469.629 5.407 0 40 JKAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1ccc(C(F)(F)F)cc1)CCOc1cccc(c1)C2=O 2037980634 BWYJVKLHMSDJGG-WIOPSUGQSA-N 490.566 5.247 0 40 JKAB CC[C@@H](COC(=O)Nc1ccc(C)cc1)N1C(=O)CS[C@@H]1c1ccc(Cl)cc1Cl 837049 OCSVIOFGWGIFOL-OXJNMPFZSA-N 453.391 5.903 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 884502 OEIZWHLNCDZRSX-UHFFFAOYSA-N 477.611 5.084 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(C3CCCCC3)n2-c2ccccc2)c1 892256 YHKBJUOPWISTQT-UHFFFAOYSA-N 452.580 5.063 0 40 JKAB O=C(CSc1nnc(COc2cccc3ccccc23)o1)N1c2ccccc2CCc2ccccc21 905448 DIXRHLQSDQNBIB-UHFFFAOYSA-N 493.588 6.357 0 40 JKAB Brc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2)cc1 1080387 MLIXMOSTTVOKLF-DHIUTWEWSA-N 457.331 5.253 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2c(C)noc2C)cc1 1353814 ZOHCXDGZKRHVAT-DEOSSOPVSA-N 465.619 5.494 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccc(C)cc3)cc2c1 1360994 ISSCSJKGMUQJLQ-UHFFFAOYSA-N 455.558 5.778 0 40 JKAB COc1ccc(CCN(Cc2cc3cc(C)cc(C)c3nc2Cl)C(=O)c2ccco2)cc1OC 1367769 AHCABQXJZMZQES-UHFFFAOYSA-N 478.976 6.000 0 40 JKAB COc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4cccs4)ccc3c2=O)c1 1448030 CRDJJPRQZMIYQW-UHFFFAOYSA-N 462.401 5.893 0 40 JKAB biogenic CCC(C)(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1747976 OSIXXDLDRWFQIJ-UHFFFAOYSA-N 466.750 9.004 0 40 JKAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)c1ccc(C(C)(C)C)cc1 1945621 ICPVOWBYIKFWKJ-UHFFFAOYSA-N 451.588 6.540 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc3oc(-c4ccccc4)cc(=O)c3c2)sc(C)c1C 1977972 SKMNSRJYLWLICX-UHFFFAOYSA-N 477.538 5.333 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)C[C@H](C(C)C)OC3 2301584 REJUKQHCPCSBNF-HXUWFJFHSA-N 456.677 6.525 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cc5ccccc5o4)c3)nc2c1 2313794 AXQJFXFSKZQBPZ-UHFFFAOYSA-N 461.930 6.330 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1 2340850 GYRMWNJTHZBJJA-UHFFFAOYSA-N 463.994 5.584 0 40 JKAB COc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccc(Cl)cc2)cc1 2448469 XAJJUUVDYUVKKC-UHFFFAOYSA-N 476.816 7.195 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccc(C)cc2)cc1 2453591 JMVFQLXOJDCKFO-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccccc1 2622450 JPYXHCDQILSLQW-UHFFFAOYSA-N 477.655 5.725 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccccc1C(=O)c1ccccc1 2631864 JUXIVKRXNFIKKZ-UHFFFAOYSA-N 454.555 5.107 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cccc4C)n2)Cc2ccccc2O3)cc1 2693266 WFQXNNSIUGCSNW-UHFFFAOYSA-N 483.593 6.196 0 40 JKAB CCCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@H]2c2ccc(F)cc2)cc1 2724583 PGYPEJCRJHJIFA-RUZDIDTESA-N 466.940 5.842 0 40 JKAB COc1ccc(-c2nn(-c3cccc(C)c3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 2733466 FVLIIJUEXLJRLX-UHFFFAOYSA-N 464.949 6.203 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CCCCC3)cc1 2904417 CBCHWVORCBCUDG-UHFFFAOYSA-N 454.979 6.184 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 2916732 CWDIAJGVSMONCE-LOSJGSFVSA-N 484.943 5.239 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1SCc1c(Cl)cccc1Cl 3047282 XJXAEQSMOLYGAP-UHFFFAOYSA-N 478.344 7.498 0 40 JKAB CN1C(=O)N(c2cccc3ccccc23)[C@@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C 3158160 OCNRCAMONIBESJ-HXUWFJFHSA-N 457.361 5.945 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)cc1)c1sc2cc(Br)ccc2c1Cl 3192427 AGMFLOQYQNQCLY-UHFFFAOYSA-N 451.773 5.406 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)ccc21 3213695 DVTVJMZQGOYGJO-UHFFFAOYSA-N 482.005 5.505 0 40 JKAB COc1cccc(NC(=O)[C@H](OC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c2ccccc2)c1 3244087 MLBYBCWBJIHDIW-RUZDIDTESA-N 497.576 5.941 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n2)cc1 3273524 MPEYMEVYHMJRPM-LJQANCHMSA-N 497.624 5.900 0 40 JKAB Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccccc3N3CCOCC3)c2c1C 3313439 WBKIUCAZYMFXHB-UHFFFAOYSA-N 476.627 5.548 0 40 JKAB COCc1c(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)oc2ccccc12 3354732 CRNNYSQBJPHMNI-UHFFFAOYSA-N 468.431 6.103 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)COc1ccc2ccccc2c1)Nc1ccccc1Br 3447000 CFQSRNREDLEFMP-UHFFFAOYSA-N 493.357 5.242 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2OC)c1 5946301 BOCRFYMHWAXZSI-UHFFFAOYSA-N 491.638 6.278 0 40 JKAB C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2cccc3cccc(c23)C1=O 6177314 RLXBJYKLWKRAKP-CLOONOSVSA-N 475.548 5.414 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)Nc3cccc(Cl)c3)cc2c1 6197698 JMJRTURKMBTHTL-UHFFFAOYSA-N 485.097 5.675 0 40 JKAB CCOc1ccc([C@H]2CCCN2C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 8776095 IRBYBPSDYPJRMZ-JOCHJYFZSA-N 477.561 5.027 0 40 JKAB CCCCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)c1 8846262 MWOQHPHFQZKYBK-RUZDIDTESA-N 454.526 5.421 0 40 JKAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(Cl)cc1Cl 8900390 XAPFBBFEDUKVGR-AWEZNQCLSA-N 461.418 5.480 0 40 JKAB CCOC(=O)C1=C(C)Nc2sc(C(=O)C34CC5CC(CC(C5)C3)C4)c(N)c2[C@H]1c1cccs1 8965139 SZAJDWNMYPXHQI-MAFPUWOFSA-N 482.671 6.185 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1OC 8974508 IDIBVWGOASEQFF-MHZLTWQESA-N 498.579 6.132 0 40 JKAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)N[C@@H]1CCCc2ccccc21 9129137 UPIMGGIAMNJPRU-RDGATRHJSA-N 498.608 5.066 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)c1 9193149 NLPGUAIXFGQRRD-QFIPXVFZSA-N 465.336 6.170 0 40 JKAB Cc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC(C)C)cc4)=NN32)cc1 9216404 IBGRMDNJFSKPRY-AHWVRZQESA-N 477.402 6.787 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1 9238180 GSROJXDNBSOYAM-PKTZIBPZSA-N 455.587 5.268 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)c3ccc(Oc4ccccc4)cc3)o2)cc(OCC)c1OCC 9274836 ZMIORXNHWZDHCJ-UHFFFAOYSA-N 489.528 5.977 0 40 JKAB COc1cccc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2cc(OC)c(OC)c(OC)c2)c1 9302738 DOLNBABYYREXBP-UHFFFAOYSA-N 495.915 5.400 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](C)Sc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3 9308027 MEWQZDBDPFYIDZ-CQSZACIVSA-N 494.642 5.527 0 40 JKAB COc1ccc(OC)c([C@H]2CC(c3ccc(Br)cc3)=NN2C(=S)Nc2ccccc2)c1 9310016 GAKZKXVTOTVGFL-JOCHJYFZSA-N 496.430 6.014 0 40 JKAB COc1ccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NO2)cc1 9354521 JENSSSIQWVZJOB-QFIPXVFZSA-N 475.342 5.832 0 40 JKAB COc1ccc(OC)c(-c2c([C@H]3c4ccccc4C(=O)N3Cc3ccccc3)c3ccccc3n2C)c1 9355531 FATQFEPOQYZPJD-WJOKGBTCSA-N 488.587 6.608 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SC/C=C/c2ccccc2)n1-c1cccc(Cl)c1 9382906 XRJVAMLHDCQPBY-JXMROGBWSA-N 491.041 6.151 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(C(C)(C)C)cc3)c2-c2nc3ccccc3s2)C1 9383312 XCFYXTMQGLVSBX-UHFFFAOYSA-N 489.666 6.479 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(C(=O)c2ccccc2)cc1 9404702 GUIXOMBLZOFCGI-UHFFFAOYSA-N 477.545 5.853 0 40 JKAB Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccccc2Br)c(C)c1 9424512 IFNHRTZVBVMUAJ-UHFFFAOYSA-N 475.386 6.063 0 40 JKAB Cc1ccc(-n2c(CCC(=O)OCc3cc(=O)oc4cc(C)c(C)cc34)nc3ccccc3c2=O)cc1 9588402 WSLRQOPHOMCPLA-UHFFFAOYSA-N 494.547 5.093 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)cc1OC 9619282 OFYLDWZTZVXXCX-GOSISDBHSA-N 479.583 5.377 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)o2)cc1OC 9670566 HYGMNVHZQKZASR-QHCPKHFHSA-N 475.570 5.843 0 40 JKAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(C4CC4)n3C3CC3)n(-c3ccccc3)n2)cc1 9711853 WNTXXSLBXVAXHC-UHFFFAOYSA-N 470.602 5.382 0 40 JKAB CC(=O)N1CCCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CC1 9885194 BZWFWWQKAFVDSY-UHFFFAOYSA-N 473.067 5.184 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1N1CCOCC1 10059848 PYCSWGYGYQRGTK-UHFFFAOYSA-N 489.355 5.519 0 40 JKAB CCOc1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 10294595 VBIRNZQKMUSTIO-UHFFFAOYSA-N 486.593 5.733 0 40 JKAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1 10369804 NPFDETJEIZPAIA-UHFFFAOYSA-N 482.671 5.681 0 40 JKAB CSc1cccc2sc(N(Cc3cccnc3)C(=O)CCCSc3ccccc3)nc12 10528700 LTIIWNRRAMNAOJ-UHFFFAOYSA-N 465.669 6.519 0 40 JKAB O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(NC(=O)C2CC2)s1 11173038 DXPRUAGCAGBFGO-UHFFFAOYSA-N 451.495 5.415 0 40 JKAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc12 11634724 OLCKRWQUWKXZFH-UHFFFAOYSA-N 486.018 5.331 0 40 JKAB O=C(O)c1ccccc1N(CCC1=CCCCC1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 11691661 PPLQLHBQWIENOE-UHFFFAOYSA-N 476.554 5.190 0 40 JKAB CCOc1cc([C@H]2S[C@@H](Cc3ccccc3Cl)C(=O)N2c2ccccc2)ccc1OC 12274170 SXOPTBOGDXLQDG-UKILVPOCSA-N 453.991 6.137 0 40 JKAB COc1cccc(CC(=O)Nc2ccccc2-c2nnc(-c3ccc(Cl)c(Cl)c3)o2)c1 12371567 YLMNTRFBCSSKBD-UHFFFAOYSA-N 454.313 5.900 0 40 JKAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)cc2)C1 12493645 UXLTZDXSAZTQKT-INIZCTEOSA-N 481.599 5.229 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1ccccc1Br)CC2 12584012 CXADVGXGJWIJSK-OAQYLSRUSA-N 458.377 5.316 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1cc(C)c2ccccc2n1 12595611 VPKJLYIZZNGOLV-UHFFFAOYSA-N 450.482 5.318 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1cc(C(F)(F)F)ccc1Cl 12619218 KJHRBIHRKQEXMX-DHZHZOJOSA-N 473.907 6.925 0 40 JKAB CC(=O)NCc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Sc2ccc(F)cc2)s1 12747867 XLMKGVUHTDLSKK-UHFFFAOYSA-N 471.000 5.129 0 40 JKAB CCc1cccc(C)c1Nc1nnc(S[C@@H](C)C(=O)Nc2cc(OC)ccc2OC)s1 12792412 CFTICDVMAPXSLM-AWEZNQCLSA-N 458.609 5.289 0 40 JKAB CCn1c(COc2cccc(C(F)(F)F)c2)nnc1[S@@](=O)Cc1ccc(Cl)c(Cl)c1 12860921 DNKOTYAGJNLUQI-SSEXGKCCSA-N 478.323 5.510 0 40 JKAB CC(=O)N(c1nc(CN2CCC[C@H](c3nc4ccccc4s3)C2)cs1)c1ccc(C)cc1C 12975747 FAKJTLGJDFFGDG-FQEVSTJZSA-N 476.671 6.434 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N3CCN(c4cccc(Cl)c4)CC3)ccc21 13030192 ATOFXPLDADOEIM-IBGZPJMESA-N 461.009 5.617 0 40 JKAB CC(=O)Nc1ccc(C(=O)N(c2ccc(SC(F)F)cc2)c2nc3ccccc3s2)cc1 13062963 LCJCTXYEDZFHAT-UHFFFAOYSA-N 469.538 6.548 0 40 JKAB COc1cccc(N(C(=O)Cn2cnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1 13497150 NAGGNIALLQGVPC-GDLZYMKVSA-N 496.611 5.268 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498522 FMXBZGVFBFSLLO-RUZDIDTESA-N 490.677 5.789 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 13499661 NDEPJAXMHFDXOP-RUZDIDTESA-N 488.636 5.449 0 40 JKAB CCCCc1nc2cc(NC(=O)c3ccccc3Cl)c(C)nc2n1Cc1ccccc1Cl 13509691 SHLCBNRQRBKEIG-UHFFFAOYSA-N 467.400 6.690 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(-c4ccc(O)cc4)c3)ccc2C)cc1 13526431 XVHLNZGWBPQJLY-UHFFFAOYSA-N 488.565 5.429 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)c(C(=O)O)c1OC 13551600 HPKHBHSSRDMCPQ-DVECYGJZSA-N 464.905 5.298 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 13628277 KLNVDEVSFIQPRI-KRWDZBQOSA-N 450.966 6.296 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCc5ccc(Cl)cc5)nnc4c23)CO1 13660829 IVTJDFYAEOOPBJ-NRFANRHFSA-N 477.080 6.248 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(Br)cc3)cc2)cc1 13899837 QIXYSPWUAVZHTF-UHFFFAOYSA-N 453.288 5.016 0 40 JKAB C[C@H](COc1ccccc1)COc1ccc(Cl)cc1/C=c1/sc2nc3ccccc3n2c1=O 13943878 FYNNKFWWCLPOOM-PTZPRWATSA-N 476.985 5.204 0 40 JKAB COCCCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccccc1Cl 14077361 UYGHIUURISBMFM-MRXNPFEDSA-N 475.014 5.146 0 40 JKAB COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(-c4cccc(Cl)c4Cl)o3)n2)cc1 14272499 QGLXXBWYAPIOIG-ZRDIBKRKSA-N 471.365 7.037 0 40 JKAB COc1cc(NC(=O)c2cc(Br)ccc2Cl)ccc1NC(=O)c1ccccc1Cl 14278807 XBMIWSCBUTVYAY-UHFFFAOYSA-N 494.172 6.269 0 40 JKAB CCOc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)cc(Br)c1OC 15017640 DZRCYDXOUBFDFO-JPYJTQIMSA-N 485.403 6.160 0 40 JKAB O=C(/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)NCCCOC1CCCCC1 15177261 PKHPXFCYKWBACE-DTQAZKPQSA-N 477.026 5.010 0 40 JKAB O[C@@H](CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)c1ccccc1 16477416 GGGWVJVSAHGFPC-NRFANRHFSA-N 481.217 6.158 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1CCc1ccccc1 16752271 RQNAETQGGBHHED-QFIPXVFZSA-N 450.321 5.888 0 40 JKAB CC(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1 16837187 GPTYGYQMFLWTNA-UHFFFAOYSA-N 475.639 6.246 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nc2c(-c3ccccc3)csc2c(=O)n1C 16845058 CKFNRYVPQRPKLH-UHFFFAOYSA-N 486.018 5.363 0 40 JKAB CCOc1ccc([C@@H](c2cc(CC)sc2NC(=O)c2ccccc2)N2CCOCC2)cc1 19880668 MQDSQQASNRHAPF-DEOSSOPVSA-N 450.604 5.383 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)c(C)c2)cc1 20021634 FBDQJDLLKQMQOF-UHFFFAOYSA-N 496.482 5.280 0 40 JKAB CCn1c(S)nnc1-c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12 20214105 ZMGCJRIPTHJBQO-UHFFFAOYSA-N 467.436 6.529 0 40 JKAB COc1ccc(OC)c(NC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)c1 20228960 WGYRFSFUZNFCGA-NRFANRHFSA-N 464.909 5.318 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCN(c3cccc(C)c3C)CC2)cc1 20382241 BOUUWMAQISTSQV-UHFFFAOYSA-N 471.626 5.319 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3ccc(CSc4nc5ccccc5[nH]4)cc3)c(C)c2)CC1 22067881 FHTBXVJSDQYCML-UHFFFAOYSA-N 485.657 5.558 0 40 JKAB COc1cc(CNn2c(C)n[nH]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22112417 UPEXUSNXINXDTQ-UHFFFAOYSA-N 459.786 5.541 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1 22535008 VCKTYWSXACHYRC-UHFFFAOYSA-N 453.292 5.527 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Cl)c4Cl)cc3n2)cc1 22535108 LZAVGRKRZCDXJX-UHFFFAOYSA-N 453.373 6.631 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nc2c1 22567739 UWVUQWQQCLAACL-NSHDSACASA-N 460.402 6.956 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4)cc3n2)cc1 22708510 NPXKVANYKQPBMC-UHFFFAOYSA-N 472.618 5.010 0 40 JKAB COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)n2)cc1OC 22718003 XAHZTQGZMHCXHH-DHZHZOJOSA-N 480.973 6.701 0 40 JKAB CCCCc1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCCCC4)nc3c2=O)cc1 23109064 JCDRFZPKRWFZFT-UHFFFAOYSA-N 491.617 5.085 0 40 JKAB Cn1c(SCC(=O)Nc2cccc(Br)c2)nc2cc(-c3ccccc3)sc2c1=O 23127055 GWDMBPUOKKVIIG-UHFFFAOYSA-N 486.416 5.155 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2ccccc2Cl)N2CCN(C)CC2)c1C 23292203 RCIMKKUMMKTBET-HSZRJFAPSA-N 454.039 5.607 0 40 JKAB Brc1ccc(-c2nnc(CSc3nnc(NCc4ccccc4)s3)o2)cc1 23882184 MLIPIKYFROSUNV-UHFFFAOYSA-N 460.382 5.255 0 40 JKAB CCOC(=O)Nc1ccc(C(=O)N(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 24382592 LZWBIEUEDOGKJC-UHFFFAOYSA-N 454.958 5.042 0 40 JKAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCC[C@@H](C(=O)Nc4ccccc4)C3)cc12 24868658 JDCAFOSBLIQBED-LJQANCHMSA-N 476.577 5.085 0 40 JKAB O=C(c1ccc2c(c1)OCCO2)C1CCN(Cc2csc(-c3ccc(Cl)cc3)n2)CC1 25154078 BZWVBDXNGUXAFO-UHFFFAOYSA-N 454.979 5.330 0 40 JKAB CC(C)c1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN2C[C@H](C)O[C@@H](C)C2)c1=S 25460829 NKLDIZVPOQJAGD-IRXDYDNUSA-N 491.488 6.567 0 40 JKAB O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N(Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 27995502 MCUJLZSSLFMRAO-KRWDZBQOSA-N 482.360 5.222 0 40 JKAB Nc1c(-c2ccccc2)nc(-c2ccccc2)n1-c1sc(-c2ccccc2)nc1-c1ccccc1 28405513 XFFVFOZLQVRFAF-UHFFFAOYSA-N 470.601 7.579 0 40 JKAB O=C(c1cccc(Oc2ccccc2)c1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 31587941 RZBQMPJUXHMLKX-SFHVURJKSA-N 466.463 5.560 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c(C)c1 32116761 XAFYMWOUIVCFJX-UHFFFAOYSA-N 467.319 5.597 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(Cl)c2Cl)cc(I)c1OC 33714202 ZSHHIUJOWPKNEL-UHFFFAOYSA-N 466.102 5.258 0 40 JKAB CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccc(Cl)cc1 35132589 SDJWBGVQURQYQD-UHFFFAOYSA-N 481.061 5.811 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1cccc(Br)c1 35270373 OACMAMKDVRSHJV-UHFFFAOYSA-N 488.794 5.482 0 40 JKAB COC(=O)c1ccc([C@H]2C(c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccc(SC)cc2)cc1 40485650 MPVRRWODGGIWHY-DEOSSOPVSA-N 475.566 5.257 0 40 JKAB CCN1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(Br)cc3)cc2Cl)CC1 57335667 QCBUNLKMANWPNH-UHFFFAOYSA-N 480.834 5.041 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)c1C 57489146 IHLXHJXMEOFJOX-UHFFFAOYSA-N 455.630 5.110 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)o2)c1 59179635 LYAVKZCZZBMCGT-UHFFFAOYSA-N 490.423 5.882 0 40 JKAB c1ccc(-n2c(COc3ccc(C4CCCCC4)cc3)nnc2SCc2c[nH]c3ccccc23)cc1 59472538 HSRZPNXXZHTSIS-UHFFFAOYSA-N 494.664 7.668 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc2nc(SCC(=O)NCCOc3ccccc3)sc2c1 59474781 LDKKVZQCHVNPST-SDNWHVSQSA-N 489.622 5.236 0 40 JKAB Cc1cccc(-c2noc(-c3sc4ncn(Cc5ccc(F)cc5Cl)c(=O)c4c3C)n2)c1 67260307 NIAXOJYKIOFLHP-UHFFFAOYSA-N 466.925 5.633 0 40 JKAB Cc1c(-c2nc(-c3cccs3)no2)sc2ncn(Cc3ccc(C(C)(C)C)cc3)c(=O)c12 67260379 MMZOITNQKVKYOL-UHFFFAOYSA-N 462.600 5.891 0 40 JKAB O=C(CNc1ccccc1NC(=O)c1ccc(Cl)cc1)Nc1ccccc1C(=O)NC1CCCC1 69918804 DYKZTXCYOAYWRT-UHFFFAOYSA-N 490.991 5.315 0 40 JKAB COc1ccc([C@@H]2CC(c3c(-c4ccc(Cl)cc4)c4ccccc4[nH]c3=O)=NN2C(C)=O)cc1 95945544 HXFMMXNVFVEPSV-DEOSSOPVSA-N 471.944 5.555 0 40 JKAB O=C(CCCOc1ccccc1F)NC[C@H]1CC[C@H](c2ncc(Cl)cc2-c2ccncc2)CC1 100492862 SPDLRBCNGGTADK-TYKWCNGQSA-N 481.999 6.185 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 100743528 XFGCWXJSPYRAAG-GILIUFMUSA-N 484.765 7.808 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4C[C@]5(C)C[C@@H]4CC(C)(C)C5)cc3n2)c1 101254429 BFFVWENIELHMMY-UPCLLVRISA-N 472.511 5.465 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccccc3SCC(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2s1 102349141 HXHRQTYDLCLAJJ-CNTRQJEFSA-N 479.671 5.890 0 40 JKAB COc1ccc(OC)c([C@@H]2CC3=Nc4onc(C)c4[C@H](c4cccc(Cl)c4)C3=C(O)C2)c1 102730689 CVVYXNWSHNNWSQ-CMJOXMDJSA-N 450.922 6.261 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\Nc3ccc(Cl)c(Cl)c3)c3ccccc3C2=O)cc1 105008603 DEBPTXBFXPONFJ-MOSHPQCFSA-N 453.325 5.638 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(Cl)cc1 107028029 PCDPWADFCGUFTP-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cc(Cl)ccc2C)cc1OC 107629160 AEWSUWJOYVPNME-UHFFFAOYSA-N 459.711 5.303 0 40 JKAB CCN(c1ccc(C(=O)NCc2ccc(OC(C)C)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 216470424 IPHZLUYDEFZGOC-UHFFFAOYSA-N 498.670 5.341 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 222740226 PZRFIJDIYIQUKU-HSZRJFAPSA-N 493.475 6.002 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 222824298 QXAOFJVMKHBOAW-AWEZNQCLSA-N 471.812 5.358 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223025319 KKNMMFXPXDIUOE-HHHXNRCGSA-N 476.642 5.337 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 223180842 KHUJPSMPSMQAIQ-AREMUKBSSA-N 495.088 5.658 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1C(C)C 223286868 BHXXWBVWBNWETO-OAHLLOKOSA-N 487.449 5.077 0 40 JKAB CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223388266 KKFNNWWOSMJMHN-DEOSSOPVSA-N 471.384 5.278 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)ccc2Cl)cc1C 223428860 MJKQRFOTLIGQLZ-HXUWFJFHSA-N 485.049 6.174 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccncc1 223507786 GAPMNWYVOVTKAC-XZOQPEGZSA-N 490.430 5.203 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223572124 XMRLMFONDXHJNL-QFIPXVFZSA-N 463.449 5.875 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)S(C)(=O)=O)c1 223614805 KLZAUWRRIHTXGD-UHFFFAOYSA-N 492.626 5.040 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 223722862 GGVBZSLYNIYBAU-RUZDIDTESA-N 499.438 5.321 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C(C)C)c2cc(C)ccc2C)cc1 223753368 FOKWBACMRHLCOY-UHFFFAOYSA-N 494.657 5.126 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 223830343 HPELYODGCHXZAA-OAHLLOKOSA-N 483.823 5.502 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 223943227 MWGZPRZHTJHXBV-QFIPXVFZSA-N 479.448 5.713 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 224067249 OPLOGHAYXWEESD-SANMLTNESA-N 460.643 5.253 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 224177792 GLMKOIAYUGAEHA-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)ccc2OC)cc1 224265910 BLUOPORFVGJNII-UHFFFAOYSA-N 466.748 6.495 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(C)c(C)c1 224286592 ZMDAXKNORNHQOM-IZZNHLLZSA-N 482.609 5.453 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224287011 PQRVHVVUZLXZRJ-VWLOTQADSA-N 476.592 5.068 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 224307562 ZQMPABUREVDKEM-FQEVSTJZSA-N 487.880 5.824 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224450888 WQLBDNVPUIQPOH-KRWDZBQOSA-N 497.488 5.425 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Cl)cc1 224458547 UQDBPLVJBXHZJG-BJKOFHAPSA-N 460.990 5.711 0 40 JKAB Cc1cccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224721550 GHFVTYPKSONGDH-NRFANRHFSA-N 471.041 5.674 0 40 JKAB COc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224877244 OLEHWZKMLIFQGJ-QGZVFWFLSA-N 493.431 5.247 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1Cl 224965694 AQUHGASXKUDOFF-ZEQRLZLVSA-N 478.980 5.851 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 225175346 BPUQHWCSKHROJL-HZPDHXFCSA-N 485.452 5.698 0 40 JKAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)c3cc(OC)c(OC)c(OC)c3)cs2)cc1 225250324 HPOFWTNGKCBJAG-FYJGNVAPSA-N 499.614 5.109 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 225353139 GQQBYGZCXQRWHY-QFIPXVFZSA-N 465.421 5.323 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cccc(Cl)c1 225377809 YOZUIOKPJARJAP-XMMPIXPASA-N 457.014 5.018 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225391345 XBXJZLOSJGBZGF-JOCHJYFZSA-N 497.488 5.569 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 225421151 PSXQMIJKXGBGMA-AREMUKBSSA-N 497.466 6.092 0 40 JKAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225425400 ZUDJRDRDUZYEQO-JOCHJYFZSA-N 465.034 5.088 0 40 JKAB CC[C@@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccc(OC)cc1 225489767 PGTKHWFNOORZLQ-RUZDIDTESA-N 460.643 6.661 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2Cl)cc1C 225510417 IUCVFJDECJBWNV-UHFFFAOYSA-N 499.017 5.528 0 40 JKAB COc1ccccc1Cn1c(SCc2ccccc2F)nc2c(-c3ccccc3)c[nH]c2c1=O 225543643 IFQKPXYKXUPUQQ-UHFFFAOYSA-N 471.557 5.880 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 225547937 ZGWZPOKYLSRTRU-HSZRJFAPSA-N 485.411 5.067 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 225552804 DZOVSDPNHKEQAY-RDPSFJRHSA-N 475.098 6.243 0 40 JKAB O=C(N[C@H]1CC2(CCCCC2)Oc2ccccc21)C1CCN(Cc2ccc(Cl)cc2F)CC1 225573546 KQUPGNRAFREFRB-DEOSSOPVSA-N 471.016 6.034 0 40 JKAB CCOc1ccccc1N(CC(=O)NCc1cc(CC)ccc1CC)S(=O)(=O)c1ccc(C)cc1 225600294 LATBIQQDTQCJAJ-UHFFFAOYSA-N 494.657 5.030 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225610338 DJDVXJHICXWZSE-HHHXNRCGSA-N 491.075 5.956 0 40 JKAB COc1cc(C)c(C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1C(C)C 225670305 DHBBVAZPANAZQV-UHFFFAOYSA-N 458.356 5.212 0 40 JKAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OCc4ccccc4)cc3)ccc21 225706306 RZMQDZGEABWUMX-UHFFFAOYSA-N 454.573 5.024 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 225745110 QBNIITLAOMFNGC-AREMUKBSSA-N 479.020 5.131 0 40 JKAB COc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)c(OC)c1 252429293 WZVAZARWXKIWGK-FKEDDUBDSA-N 489.593 5.842 0 40 JKAB O=C(c1cccc(N2CCOCC2)c1)N1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 257320067 VVFFKCKTBCKKAA-QFIPXVFZSA-N 495.545 5.624 0 40 JKAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N[C@H](C)C(C)C)cc1)S(=O)(=O)c1ccccc1 260897252 KDORKIUTOWFISH-HXUWFJFHSA-N 485.049 5.818 0 40 JKAB COc1ccc(C(=O)Oc2ccc(-c3ccc(Oc4ccccc4)cc3)nn2)cc1Br 408532460 YPTGJVYWCHJEOP-UHFFFAOYSA-N 477.314 5.926 0 40 JKAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2)c1 408550292 CKQMOLUVKNWKSU-UHFFFAOYSA-N 458.967 5.273 0 40 JKAB Cc1sc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C)nc1-c1ccccc1 408560828 PMNHGGQOLPZJRC-UHFFFAOYSA-N 485.638 5.722 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(Cl)cc2)n(CC)c1-c1ccc(Cl)c(Cl)c1 408562767 SBLAXAOOFWLOIG-DAFNUICNSA-N 453.822 6.890 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)Nc1ccc(Br)cc1 408645091 JSWZMMVQRKVTRR-UHFFFAOYSA-N 479.305 5.599 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1 408648732 YVSDIKRHHSSLLE-HNNXBMFYSA-N 460.313 5.735 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1 408665543 MMTTUVQVEXTXAB-XZDHIHRUSA-N 451.563 5.408 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(-c4cccc(Br)c4)o3)S2)cc1 408771535 HCNKVEKYIVWQOQ-WLJFKGHSSA-N 455.377 5.871 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 409002790 APZUVZKURDSWBD-UHFFFAOYSA-N 499.858 5.373 0 40 JKAB CCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1Br 409016597 DVICLFYCKQPRAC-ITTMYVLYSA-N 463.191 5.445 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C1=O 409019940 LAGMPJZRUMHLDS-FPQGOQEYSA-N 490.419 6.180 0 40 JKAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)C(C)C)c1 409057811 IATDSPCBMKJPEL-XMMPIXPASA-N 487.629 5.135 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2Cl)c1 409083436 ANBVEIGJACAXBM-UHFFFAOYSA-N 483.424 6.204 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(C)c3)cc2Br)C1=O 409148761 RHKCESNBGQPNTF-RGVLZGJSSA-N 492.391 5.028 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)cc1 409182357 KQNKJOQALPXMMV-PWPLQYRGSA-N 468.666 6.814 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\S(=O)(=O)c3ccc(C)cc3)n2C)cc1 409194275 JHJOMEORVLTSSL-IZHYLOQSSA-N 450.585 5.027 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409212752 QONSDWYTLWPFDO-VCHYOVAHSA-N 496.368 5.575 0 40 JKAB CC(C)Oc1ccc(-c2cc(C(F)(F)F)n3nc(C(F)(F)F)c(-c4ccccc4)c3n2)cc1 409218876 IAVPIRPYPTUNIQ-UHFFFAOYSA-N 465.397 6.888 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OCC)c2)C1=O 409236381 FNFYJESQKDCZOF-XDHOZWIPSA-N 494.382 6.012 0 40 JKAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 409259508 ZXMFFJXDQHRQQL-UHFFFAOYSA-N 462.921 5.007 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3cc(C)ccc3C(C)C)[C@@](O)(C(F)(F)F)[C@@H]2C1 409359568 WTMMOJIKIGSYAS-YJLYGGOZSA-N 468.560 5.799 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3cccc(Cl)c3)cc2Br)cc1 409379443 XPVJBOFEAMYWSV-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cc(C)cc(C)c1 409388796 FHDJSBXGMNRSDF-UHFFFAOYSA-N 490.984 5.247 0 40 JKAB CCCCN(CC)[C@@H](C(=O)N(Cc1ccccc1)Cc1ccc(C(=O)O)cc1)c1ccccc1 585091795 PSXDZZJDMNKBSF-HHHXNRCGSA-N 458.602 5.777 0 40 JKAB CN(C)c1ccc(-c2cc[n+](-c3nc4ccccc4nc3N=[S@](=O)(O)c3ccccc3)cc2)cc1 585146066 QNOLSRVOPLELMQ-UHFFFAOYSA-O 482.589 5.271 0 40 JKAB O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1cc3ccccc3[nH]1)CC2 643558002 FJDDVQXYCQYSDO-UHFFFAOYSA-N 480.008 5.427 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCc3snnc3C(C)C)ccc21 643572821 JGBXIMKWYSKGDZ-UHFFFAOYSA-N 499.725 5.367 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(Cc3cc(F)cc(F)c3)CC2)C(=O)N1 643578995 MVBJIBYINMXRIX-SANMLTNESA-N 484.631 5.883 0 40 JKAB COc1ccccc1CC(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1CC(C)C 643581811 BDZWUERKIAXQTK-VWLOTQADSA-N 458.602 5.686 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCOC[C@@H](Cc4ccc5ccoc5c4)C3)c2C)cc1 643586955 MTFDAGNEQIXHEN-QFIPXVFZSA-N 455.554 5.748 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1nc(-c2ccccc2)cs1 642996 DZGNOKCDSRGMSC-UHFFFAOYSA-N 499.621 5.701 0 40 JKAB CCOc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 645648 WYVNUZIUPWCMIK-UHFFFAOYSA-N 477.538 5.378 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccccc2)cc1 877687 XRCSBGNBRJZNIP-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 885270 PKLAFFNTHZCGEF-UHFFFAOYSA-N 463.603 5.073 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(F)cc3)cc12 1019220 BRLHQFURZJKBJY-UHFFFAOYSA-N 451.475 5.119 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(F)cc3)cc2c1 1335637 NIZQKTWGZAAQSR-UHFFFAOYSA-N 489.503 5.029 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)Nc3ccccc3F)cc2c1 1335653 HORNRVBUYKAKGM-UHFFFAOYSA-N 475.520 5.309 0 40 JKAB Cc1cc(C)cc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)c1 1336182 ZTJYMHVCIPRLEB-AREMUKBSSA-N 461.631 5.526 0 40 JKAB CCCC(=O)N1CCc2cc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)ccc21 1365754 OJZBSDJWCMVNFX-UHFFFAOYSA-N 481.621 6.270 0 40 JKAB O=C(CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3)c1ccc(Cl)cc1 1820632 KKVSFHDJINNXND-UHFFFAOYSA-N 488.037 7.024 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(C)c(I)cc1C 1847576 UIWASXWYXUNMPR-SNAWJCMRSA-N 476.141 5.875 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1)N(c1ccccc1)c1ccccc1 2074374 FNRYIMSEZLLACM-UHFFFAOYSA-N 498.011 6.440 0 40 JKAB COc1cc(NC(=O)CSc2ncnc3scc(-c4ccc(C)cc4)c23)cc(OC)c1 2208043 IWOQCOAQKYULLB-UHFFFAOYSA-N 451.573 5.415 0 40 JKAB S=C1N[C@H](c2ccc(Cl)cc2Cl)N2C(=S)N[C@H](c3ccc(Cl)cc3Cl)N12 2217721 MAJJHKZWILAELO-KBPBESRZSA-N 464.230 5.293 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cccc5ccccc45)n12)CCC3 2223364 IDEISMCQNXBRFS-UHFFFAOYSA-N 477.640 5.434 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCc3ccc(I)cc3)c3ccccc3n2)cc1C 2249822 TWRFDRRBGMJXFN-UHFFFAOYSA-N 493.344 6.480 0 40 JKAB CCSc1nnc2n(Cc3ccc(OC)cc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2282434 GAOMXVOGPQXUDY-UHFFFAOYSA-N 486.641 5.485 0 40 JKAB O=P(O[C@H](c1ccccc1)C(F)(F)F)(O[C@H](c1ccccc1)C(F)(F)F)c1ccccc1 2345582 KOHHXEABFXHNTG-WOJBJXKFSA-N 474.337 7.145 0 40 JKAB CCCSc1nc(SCc2ccc(Cl)cc2)c2c3c(sc2n1)CO[C@](C)(CC)C3 2427696 BZHYYQLEJCHHCA-JOCHJYFZSA-N 465.109 7.381 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2-c2ccccc2)cc1 2442708 HLZFVRRWLZUTCV-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CSc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)cc4)n2)Cc2ccccc2O3)cc1 2691162 QVMQVQBZKATICW-UHFFFAOYSA-N 485.634 6.601 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc2c1CCCCC2 2739073 JVDUFHORDYRKTD-XMMPIXPASA-N 479.667 7.054 0 40 JKAB CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)c(Cl)c1 3111094 UUGCPYLHTYBUBU-UHFFFAOYSA-N 496.835 5.910 0 40 JKAB O=C(CCc1ccccc1)N[C@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 3137253 PDUPKVSKSQTZSB-MRXNPFEDSA-N 465.233 5.072 0 40 JKAB O=P(Nc1ccccc1Br)(Oc1ccccc1Cl)Oc1ccccc1Cl 3177108 BJPJRNQPHSLJTL-UHFFFAOYSA-N 473.090 7.434 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1Cl 3244026 VSBKLSGBBZMXEA-UHFFFAOYSA-N 484.261 5.946 0 40 JKAB COc1ccc(NC(=S)Nc2ccc(F)cc2F)cc1NC(=S)Nc1ccc(F)cc1F 3265200 PBRMXNWXXTWNHC-UHFFFAOYSA-N 480.512 5.869 0 40 JKAB COC[C@H](C)n1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O 3295159 SVXNSCPLLIVFKN-LBPRGKRZSA-N 485.915 5.007 0 40 JKAB O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1cc(Cl)cc(Cl)c1 3530248 FOLCLMOUAMPUAR-UHFFFAOYSA-N 457.338 6.066 0 40 JKAB COc1ccccc1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2c1N 6177027 LJHYYCYBQIYRLG-UHFFFAOYSA-N 485.996 7.127 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3cccc(C)c3)nc3ccc(CC)cc23)cc1 6844294 YIZIUURFUMEHEQ-UHFFFAOYSA-N 485.609 6.075 0 40 JKAB O=C(CSc1nnc(SCc2c(Cl)cccc2Cl)s1)N1CCc2ccccc2C1 8728626 JRDSIEMVTZGFBP-UHFFFAOYSA-N 482.483 5.814 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)c(C)c4)C3)nc3ccccc32)cc1 8828289 QTDDZHFUZLIIPD-LJQANCHMSA-N 475.976 5.606 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCC(C)C)cc3)cc2)CC1 8832587 GJKKZKPLSQMKEE-UHFFFAOYSA-N 471.601 5.245 0 40 JKAB Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 8833111 RAFVVIJAMMDSGX-UHFFFAOYSA-N 488.037 7.205 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2)c1 8833132 KMIGWLNQBDZZSP-UHFFFAOYSA-N 473.985 6.181 0 40 JKAB COc1cccc2c1O[C@@H](c1ccc(OCc3ccccc3)cc1)N1N=C(c3ccccc3)C[C@H]21 8837421 AYFRPVIEBOXZDI-OFSOJUDTSA-N 462.549 6.517 0 40 JKAB CCOC(=O)Cn1c(SCc2c(Cl)cccc2Cl)nc(-c2ccccc2)c1-c1ccccc1 8857060 UFALZDLZLZDTSA-UHFFFAOYSA-N 497.447 7.379 0 40 JKAB CC[C@H](C)c1ccc(OCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)cc1 8914662 VMPPMFSQAGUYRV-KQBNZFRXSA-N 470.594 5.428 0 40 JKAB COc1cc(CSc2nnc(-c3ccco3)n2CC(C)C)c(OC)cc1Br 8935944 OVIUDLXLKQPTFP-UHFFFAOYSA-N 452.374 5.266 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)c1ccc(NC(=O)c2ccccc2)cc1 8965728 TYGOUUISWNANAY-UHFFFAOYSA-N 479.945 5.529 0 40 JKAB CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(F)cc2)c2ccc(Br)cc21 8993786 GTEDFVPTITWHCA-GYCJOSAFSA-N 481.365 6.121 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccccc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC(C)C)cc1 9071409 NMBXFPRMKBZVMR-PMERELPUSA-N 473.657 7.222 0 40 JKAB biogenic O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1ccc(N2CCCCC2)cc1 9111803 MGZYFTWGBPPXKR-UHFFFAOYSA-N 484.629 5.110 0 40 JKAB CCc1ccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(C)cc2)cc1 9295362 ZSIVHEMJYJDVDT-RPBOFIJWSA-N 485.613 5.126 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccccc2Cl)cc1 9307301 OFRAGSVUEVHBKP-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB COc1ccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2cccc3ccccc23)cc1OC 9327686 JUVXHVOOYWMOQO-UHFFFAOYSA-N 451.478 5.883 0 40 JKAB Cc1ccc(C(=O)CSc2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)cc1 9344707 NEEOWMKVMABQSS-UHFFFAOYSA-N 464.034 6.939 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCc4ccc(OC)cc4)n12)[C@H](C)CCC3 9345170 XWTPIWPSLDKJLG-CQSZACIVSA-N 470.689 6.582 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)cc1 9346351 PMBCFHZWFVFZTG-WUFINQPMSA-N 496.567 5.215 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2C(=O)Nc2cc(C)c(Cl)cc2OC)cc1Cl 9349026 UDGXUAQUUKCTRZ-UHFFFAOYSA-N 489.355 5.589 0 40 JKAB Cc1ccc(-n2c(C)nnc2SCc2nc3ccc(Br)cn3c2Br)cc1 9373594 ZJCPUGBJAPZTIC-UHFFFAOYSA-N 493.228 5.349 0 40 JKAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3cccc4ccccc34)scc12 9381693 OIWGVFIESRGBSM-UHFFFAOYSA-N 499.548 5.038 0 40 JKAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1cccnc1 9403385 KXDZZXKEJWDOLY-KXBFYZLASA-N 473.549 5.424 0 40 JKAB Cc1sc2ncnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)c2c1C 9417888 KSYROBQAWIUICR-HNNXBMFYSA-N 454.602 5.433 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1 9441915 ZQNCTHWWVGJYFP-HNNXBMFYSA-N 483.956 5.153 0 40 JKAB Cc1ccc(OCc2n[nH]c(SCC(=O)N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccco3)n2)cc1 9545952 ROEQHOCFPGOXLF-JOCHJYFZSA-N 487.585 5.064 0 40 JKAB Cc1cc(C)cc(N2C(=O)N(Cc3cccc(Br)c3)c3ccccc3S2(=O)=O)c1 9664374 KSFQPGCVKXGVNE-UHFFFAOYSA-N 471.376 5.401 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9783354 RHHIJTSNPCHKHG-INIZCTEOSA-N 479.606 5.288 0 40 JKAB Cc1cc(C)c(Nc2nnc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)s2)c(Cl)c1 9884241 MGJQBTMFJBFACY-UHFFFAOYSA-N 476.027 5.091 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(OCC)cc4)nc3c2)c1 9906461 ZKSMOXHGDJKHJG-UHFFFAOYSA-N 489.601 5.125 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2C)cc1 10314587 DSYQGTIDTBOKDP-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(F)cc3)c12)Nc1cc2c(cc1Cl)OCCO2 11498587 VMFNAEXHHKQHRB-UHFFFAOYSA-N 487.965 5.653 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 12112483 LELRUBWVRXIPRX-UHFFFAOYSA-N 477.611 5.257 0 40 JKAB C[C@@H]1S[C@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N(c2cccc(Cl)c2)C1=O 12416965 ZXZHUTGYFIKNEO-IZHWHUGBSA-N 469.393 5.862 0 40 JKAB COc1ccc(CCn2c(-c3ccc(Br)cc3)cs/c2=N\c2ccccc2)cc1 12420704 DIABJBIFKSZGCB-LCUIJRPUSA-N 465.416 6.463 0 40 JKAB O=C(COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)Nc1ccccc1Sc1ccccc1 12528839 ZCYXFJVGEITUGX-OAQYLSRUSA-N 463.555 5.191 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)on1 12609467 YEOSKBHZIDXVCZ-UHFFFAOYSA-N 482.009 5.528 0 40 JKAB O=C(N=P(N1CCCCC1)(N1CCCCC1)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 12633077 ILOFENLFBIZBDM-UHFFFAOYSA-N 488.056 7.452 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCN1CC 12635591 WOIZXHARACAJMI-DEOSSOPVSA-N 476.690 5.391 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 12799948 VOJHOZQAPLFGGS-UHFFFAOYSA-N 483.804 5.937 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccc(Cl)cc2)cc1 12834100 KGJLXVVLYFHNRX-UHFFFAOYSA-N 479.967 6.326 0 40 JKAB Cc1cc2oc(=O)cc(CSCC(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)c2cc1C 13016691 XDIJITVOFLOAEH-UHFFFAOYSA-N 451.544 5.323 0 40 JKAB COc1ccc2cc(COC(=O)c3ccc(OCC(=O)N4[C@@H](C)CCC[C@H]4C)cc3)c(Cl)nc2c1 13059234 QAZDXKUUAKLMMM-HDICACEKSA-N 496.991 5.422 0 40 JKAB O=C(OCc1cccc(COC(=O)c2ccc(Br)o2)c1)c1ccc(Br)o1 13112333 VPALSBLASMTKBP-UHFFFAOYSA-N 484.096 5.112 0 40 JKAB COc1ccc(OCCSc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)cc1 13141959 LOOXSKHNAQSJCW-UHFFFAOYSA-N 470.497 5.167 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13497546 PAKHDFSXZJSUQF-RUZDIDTESA-N 466.603 5.030 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C(C)=O)cc2)cc1 13498034 AUJNUHNKLFTVIQ-MHZLTWQESA-N 490.625 5.335 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499466 LAHJDPHKJHAOHI-SANMLTNESA-N 476.669 5.923 0 40 JKAB COc1ccc(CN(CC[C@@]2(Cc3ccccc3)C[C@@H](C)N(C)C[C@@H]2C)C(C)=O)cc1OC 13511576 QMYJRGWDZJUCJC-TYPXCFOJSA-N 452.639 5.032 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)NC4CCCCCCC4)cc3c2)S(C)(=O)=O)cc1 13584294 STTPCWGZZPFEEJ-UHFFFAOYSA-N 484.687 6.019 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccnc5)nc4c32)cc1 13779015 PDBSFKTUPKKGEW-HSZRJFAPSA-N 457.493 5.634 0 40 JKAB COc1ccc(-c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)c3ccccc3n2)cc1 13950500 GSBDXTWGRCRSFQ-UHFFFAOYSA-N 458.561 6.753 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nn3c(C)nnc3s2)c1 13954977 SFDRWVDQNLCLPV-VOTSOKGWSA-N 460.346 5.129 0 40 JKAB C=C(c1ccccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)n1ccnc1 14095883 SMZIPVHQDXONSL-QHCPKHFHSA-N 472.932 5.405 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)cc1 14270146 KXNXOWTVXNCARF-UHFFFAOYSA-N 461.543 5.424 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 14277739 HCCTYQRCECQDMG-UHFFFAOYSA-N 495.406 7.867 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)ccc3Cl)oc2c1 14277817 HWUIVWDZKSVLBS-UHFFFAOYSA-N 497.765 8.276 0 40 JKAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 14398145 BGTXPNJGFFEKNW-QHCPKHFHSA-N 456.630 5.685 0 40 JKAB COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(C)cc2)cc(OC)c1OC 15277136 UUFDOKXOMXIMOA-UHFFFAOYSA-N 461.436 6.084 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCc1cc(=O)c2ccc(C)c(C)c2[nH]1 15865323 NTYPHZYGFULWIK-UHFFFAOYSA-N 462.619 5.751 0 40 JKAB CC1(C)Cc2cccc(OCc3ccc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)c2O1 15881183 CBUNLOZYDCIVDQ-UHFFFAOYSA-N 475.894 6.904 0 40 JKAB CC[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(O)c(I)c2)N3)C1 15945425 ZCQGMCKXXKAHDF-ABKXIKBNSA-N 454.333 5.002 0 40 JKAB C[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1 15947599 VQLLWOCKPOYQRC-CPJLOUKISA-N 468.578 6.674 0 40 JKAB COc1ccc(-n2c(S[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)nc3ccccc32)cc1 15979381 MCSVJMPZXGXOTN-GDLZYMKVSA-N 489.600 7.232 0 40 JKAB CCOc1c(Cl)cc(/C=C/C(=O)NCCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc1OC 16044025 VMXRPGFKNDEVFL-MDWZMJQESA-N 492.978 6.407 0 40 JKAB Cc1cccc2sc(NC(=O)Cc3csc(NC(=O)Nc4ccc(Cl)cc4)n3)nc12 16047479 KVWYJKVCNKLAOD-UHFFFAOYSA-N 457.968 5.540 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)C3CCCCC3)c2)c1)C1CCCCC1 16399684 XAMBHCQAEMVEFE-UHFFFAOYSA-N 468.619 5.557 0 40 JKAB O=C(c1ccccc1)c1cc(-c2ccccc2)c(N(c2ccccc2)c2ccc3ccccc3c2)s1 16492763 RSLPNQFRMBFSMF-UHFFFAOYSA-N 481.620 9.269 0 40 JKAB O=C(CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1)Nc1ccccc1C(F)(F)F 17200355 HMHLUBSTFMDSQZ-UHFFFAOYSA-N 494.545 5.254 0 40 JKAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4)nn32)ccc1O 17243233 IWRYWJHLBJKIEK-XMMPIXPASA-N 499.596 5.212 0 40 JKAB COc1ccccc1-c1noc(CCCC(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)n1 19816383 SXDZSGPGEBTTOZ-UHFFFAOYSA-N 468.513 5.823 0 40 JKAB S=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19841035 KZVVUTDPSAMWCZ-UHFFFAOYSA-N 479.649 6.583 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc3ccccc23)c(C)c1 20004452 GWQULBNXGLBZOC-AREMUKBSSA-N 472.610 5.293 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)C2CCCCC2)cc1Cl 20014381 XYXWDCIVKDWYDN-INIZCTEOSA-N 499.460 5.203 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccc(C)c(Cl)c2)cc1 20236461 WCXJPPXZIDWABK-UHFFFAOYSA-N 489.062 5.061 0 40 JKAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1 20456511 JEHDRAJOVXIDOD-NRFANRHFSA-N 466.603 5.436 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(Br)c4)cc3)CC2)cc1 20528540 HQASKYXPAABYEW-UHFFFAOYSA-N 492.417 5.226 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)cc1 20894929 IWUNVFXINGDAER-UHFFFAOYSA-N 463.584 5.596 0 40 JKAB CCCCn1nnnc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1 22109596 OWAIQHYSJWOMPY-UHFFFAOYSA-N 494.821 5.479 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 22430390 JCKYGVADVSIAFJ-UHFFFAOYSA-N 468.644 5.558 0 40 JKAB C[C@H]1Cc2cc(C(=O)N[C@H](C)c3ccc(F)cc3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 22606153 OTGJAQMHCASRPG-JKSUJKDBSA-N 472.969 5.110 0 40 JKAB CCCCCC(=O)NC(=S)N(Cc1ccc(Cl)cc1Cl)c1ccc(C(=O)OCC)cc1 22718280 TZZPYLIXDQORPH-UHFFFAOYSA-N 481.445 6.158 0 40 JKAB CCN(CC)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c(C)c1 22739101 CKPNKIMRWAKHLW-SDNWHVSQSA-N 482.049 6.589 0 40 JKAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)[C@@H]1C 23956169 LCDFURMWZBNWHD-HDMKZQKVSA-N 456.995 5.714 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCC[S@@]2=O 24991523 ZXQMKLWDYCGNAS-MUUNZHRXSA-N 453.994 5.099 0 40 JKAB CN(c1ccc2sc(C(=O)Nc3cccc4ccccc34)cc2c1)S(=O)(=O)c1ccc(F)cc1 28209091 PNJUAEHOQJXQMT-UHFFFAOYSA-N 490.581 6.271 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 28539387 DHNPSKVMMKHYPV-UHFFFAOYSA-N 459.593 6.662 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c(C)c1 30853166 BLPLEHFYJVVRSI-NRFANRHFSA-N 450.604 5.521 0 40 JKAB Cc1cc(-c2ccc(NC(=O)/C=C\c3ccccc3)c(C)c2)ccc1NC(=O)/C=C\c1ccccc1 31768889 GBHWHWOJKCQCEM-AXPXABNXSA-N 472.588 7.274 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 32114573 LAPKWIMOFVTOMM-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(F)cc3)cc(OCC(=O)Nc3ccc(OC)cc3)c2c1 32985874 TZDRXKLCLZSJQP-UHFFFAOYSA-N 474.488 5.244 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2)c(Cl)c1)c1ccccc1 33653779 XVRJUHUNWAEEJC-HNNXBMFYSA-N 479.385 5.050 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)ccc4C)c3C)C(O)=NC2=S)cc1 33774332 KAMFSEREFRKOQS-LPYMAVHISA-N 487.581 5.335 0 40 JKAB CCc1ccccc1NC1=NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S1 35042972 NQFFPWCVDOCBRO-MOSHPQCFSA-N 453.361 6.354 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCc1cc(=O)[nH]c2ccccc12 35289738 ZOXKDTUHMTVWMD-UHFFFAOYSA-N 474.615 5.167 0 40 JKAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)CSC(c1ccccc1)c1ccccc1 36394059 KPSRRYKLTBUSHQ-UHFFFAOYSA-N 451.542 5.913 0 40 JKAB CCCCC1CCC(C(=O)Nc2cc(C)ccc2OCc2cc(=O)n3oc(C)cc3n2)CC1 41077215 GSPYTIDGBLIJCV-UHFFFAOYSA-N 451.567 5.418 0 40 JKAB COc1ccc(-c2cc(NC(=O)COc3ccc(C(C)(C)C)cc3)n(-c3ccccn3)n2)cc1OC 41155894 KZJOXCYJFHXCBE-UHFFFAOYSA-N 486.572 5.267 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3ccsc3c2=O)ccc1F 57489466 QFOBOUWOHFSAIS-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)c1 64985483 LUIOWESKRWCULT-VWLOTQADSA-N 478.614 5.196 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(C(F)(F)F)cc1 67292478 CSDHWCLSDSFTDF-DRDSEJSMSA-N 495.295 5.355 0 40 JKAB Cc1cc(C)n(-c2ccc(CNC(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)c(C(F)(F)F)c2)n1 68774680 KBWLWDOVTYZIGK-UHFFFAOYSA-N 485.485 5.380 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC(=O)[C@]2(C)[C@@H]4[C@H](C[C@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C1 70687993 CVKZWRTYHCDWTE-DMKPHYIJSA-N 472.666 5.544 0 40 JKAB biogenic CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)NC2CCCCC2)cc1 71328076 KIBSSPIFWWTVAT-UHFFFAOYSA-N 455.668 5.909 0 40 JKAB CN1CCN([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1 100377362 FDVSOQRNTAPCHB-ZRZAMGCNSA-N 482.632 5.204 0 40 JKAB in-vitro CCOc1ccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)cc1 100616998 SQLCTTVCCOQBHF-UHFFFAOYSA-N 480.568 5.665 0 40 JKAB COc1ccc(-c2cs/c(=N/c3ccccc3)n2CCc2c[nH]c3ccc(Cl)cc23)cc1 101379442 RHMKTMYPXMDEPJ-PBBVDAKRSA-N 460.002 6.835 0 40 JKAB COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3sc(C(=O)c4ccccc4)c(N)c32)cc1 102569286 TWGAKDHCPSZZOW-HXUWFJFHSA-N 458.583 6.420 0 40 JKAB CCNC(=S)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(C(C)(C)C)cc1 102890557 QHCVLWLGAGYSTJ-RUZDIDTESA-N 461.675 7.144 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CN6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 118913828 MCQNPWNREVNWDQ-FOSYGCPLSA-N 455.683 5.858 0 40 JKAB in-vitro O=C/C(=C/c1ccc(Br)cc1)Nc1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1F 201274781 QVDCMXKFJVPWGW-NVMNQCDNSA-N 495.304 5.675 0 40 JKAB in-vitro Cc1cccc(COc2c(Cl)cc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)cc2Cl)c1 205708859 UZOCPJRXXRPQKM-VXLYETTFSA-N 494.396 5.869 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1c1ccccc1 208693649 TULBYBFPSRAPLP-MTJSOVHGSA-N 456.350 6.813 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 222461665 NGGJDBOJSPOFDS-JOCHJYFZSA-N 465.034 5.353 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)CSCc1ccc(Cl)cc1F 222572181 DLPCCHVNKVGZKO-UHFFFAOYSA-N 466.361 6.805 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222900494 YDBJSGUOJMAQOJ-OAHLLOKOSA-N 485.452 5.698 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 223209107 SFGABYOLBNGGQP-QHCPKHFHSA-N 459.030 5.530 0 40 JKAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223244169 QZVVAAMJURMXKC-VXKWHMMOSA-N 475.445 5.573 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 223429461 CZYOTGFQFGQABT-YIXXDRMTSA-N 474.670 5.642 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 223496942 OJTQXFAMCLQXLX-SANMLTNESA-N 490.619 5.278 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 223563418 OPEUIGAYERPNHO-HKBQPEDESA-N 492.619 5.714 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC(C)(C)C)cc1OCC 223665976 XDJLROKOHDDPDZ-XMMPIXPASA-N 498.664 5.147 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 223856896 YXZBANAPVQILJF-LJQANCHMSA-N 459.055 5.439 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n(-c2ccccc2)c1C 223916867 FFASLPKIVVBCBG-IZLXSDGUSA-N 481.669 6.041 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223962939 CWLPDXHEWRRFDD-MRXNPFEDSA-N 465.421 5.223 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1Cc1ccco1 224005637 ILMHBUYNQFQVEK-LOSJGSFVSA-N 472.570 5.047 0 40 JKAB Cc1cccc(Nc2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)cn2)c1 224019180 CWMGETXMVMNAOA-UHFFFAOYSA-N 467.038 5.822 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 224156313 YTKCWFYFNCZKGC-SANMLTNESA-N 495.088 5.740 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccc(C(C)(C)C)cc1 224181736 CFMRWJCLAQTBII-UHFFFAOYSA-N 492.830 7.784 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)c1 224254251 NSJCJMBSJREJMI-LOSJGSFVSA-N 468.582 5.144 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224255847 CEZNXODQPRFILC-AREMUKBSSA-N 476.592 5.068 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 224315592 SXEWASPZJNQWQS-HNNXBMFYSA-N 471.812 5.215 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(OC)cc2)cc1 224344821 BKEQSRUDSZULKL-IZZNHLLZSA-N 454.599 5.620 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 224356253 APYLKQCHBZNZQJ-XMMPIXPASA-N 471.041 5.510 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccccc1C 224381750 JZVMEWAUQLPIOD-RUZDIDTESA-N 464.631 5.459 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccccc1OC 224583333 IMZFAQPWVLKAAL-FMIVXFBMSA-N 486.612 5.144 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc(C)c1Br 224634346 PDFPYJLOVGVKDI-KRWDZBQOSA-N 495.845 5.040 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)c1 224656332 TXIQJRCQBSFQBR-UHFFFAOYSA-N 450.560 5.388 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 224780543 KGKAKIIOFLHDKN-LJQANCHMSA-N 491.459 5.855 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224815557 DGTDNXAGCQMNBX-GDLZYMKVSA-N 470.657 5.655 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](c2ccccc2)c2ccccc2C)c1 224834497 NNPQIZZTLZCEIE-ULURBUQBSA-N 450.538 5.573 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 224946636 YPEGFOROGASSTE-CQSZACIVSA-N 473.853 5.682 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224977816 JZLKCJMYUMRGSC-QGZVFWFLSA-N 477.432 5.411 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1cccnc1 225036421 ULKPZCJETMMJPR-WUFINQPMSA-N 496.684 5.418 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 225081546 CNAOWQLHSUJRNG-DNQXCXABSA-N 456.630 5.849 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 225282276 XMSWGFYFFLHSOX-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 225283331 BUSOESIKWSDXRH-MUUNZHRXSA-N 486.656 5.547 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 225460100 XBTURAJAYHRFRW-AREMUKBSSA-N 497.010 5.414 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 225588963 SZJSQPPJEUSBBI-AREMUKBSSA-N 497.466 6.092 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)c2ccccc2O1 225681585 CJIGATORYUIQNA-VWLOTQADSA-N 492.641 5.917 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 225714062 AWJFPRSXFUYBKZ-QFIPXVFZSA-N 497.433 5.313 0 40 JKAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1cc(Cl)ccc1Oc1ccccc1 225805631 LVUFYQZGISJDRP-UHFFFAOYSA-N 487.865 6.772 0 40 JKAB COc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225987453 GNOFKYCKNPIXTJ-UHFFFAOYSA-N 483.037 6.119 0 40 JKAB COc1ccc(C(=O)C[C@H](Nc2ccc(Br)cc2)c2ccc(Br)cc2)cc1 226761802 LMWSUNVLLRTETN-NRFANRHFSA-N 489.207 6.646 0 40 JKAB COc1ccc(-c2cc(C(=O)N(CCC(=O)O)CCc3cccc(Cl)c3)c3ccccc3n2)cc1 257247948 JBGJIUGHRDEITK-UHFFFAOYSA-N 488.971 5.723 0 40 JKAB Cn1cc(-c2cc(C(=O)N3CCC[C@@H](c4cccc(-c5cccc(Cl)c5)n4)C3)ccn2)cn1 257332451 XXJNKPVKOXVNAC-HXUWFJFHSA-N 457.965 5.217 0 40 JKAB CCN(c1ccc2sc(C(=O)N[C@H](C)c3ccc(F)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 260830731 REZMKFAQQOQFCP-GOSISDBHSA-N 496.629 6.055 0 40 JKAB COc1cc(COc2c(Br)cc(C=O)cc2OC)ccc1OCc1ccccc1 408541277 YUUHCLZQIGHEDM-UHFFFAOYSA-N 457.320 5.437 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cccc(Cl)c1 408559809 ZDEVTCMFSORZEC-UHFFFAOYSA-N 499.803 6.099 0 40 JKAB CCn1c(-c2ccc(Br)cc2)c(C)s/c1=N\C(=O)c1ccccc1Br 408562524 QPISMZHTUQXFNV-QOCHGBHMSA-N 480.225 5.811 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1 408564331 WEZMORVVKDUPPD-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2cc(Cl)ccc2C)cc1 408581315 SJFXVCMYIMEMLB-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CCOC(=O)c1sc(NC(=O)CN(C2CCCCC2)C2CCCCC2)c(C(=O)OCC)c1C 408581606 JNPBRQCPADQUCU-UHFFFAOYSA-N 478.655 5.316 0 40 JKAB CC(C)c1ccc(N(CC(=O)NC23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccccc2)cc1 408605439 IVLHXRQDUODIAV-UHFFFAOYSA-N 466.647 5.090 0 40 JKAB Clc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Cl)c2)c(Cl)c1 408605797 GTINLSSLUNOQSU-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1 408623325 QCTNRXRMDVDEDR-UHFFFAOYSA-N 485.433 5.273 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)ccc1OCc1cccc2ccccc12 408633639 LDELOPQLZSNDBU-QQXSKIMKSA-N 482.561 6.522 0 40 JKAB C[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)C(=O)c1ccccc1 408637379 JOCYGHLQXQJCEY-NZQKXSOJSA-N 479.532 5.800 0 40 JKAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2ccc(Oc3cccc(C)c3C)cc2)CC1=O 408640249 IESJJXMFGGWSLR-QHCPKHFHSA-N 456.586 6.212 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1cccc(Cl)c1Cl 408675052 GEKOJCCGEGNGPS-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCc2ccc(Cl)cc2Cl)cc1 408677001 PHVGHOSEFDFHTF-UHFFFAOYSA-N 467.352 5.811 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 408693738 CSYODJMETSQJEE-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1Sc1ccccc1 408704099 JNPKWXGRXQEHDR-UHFFFAOYSA-N 474.607 5.919 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc2)cc1C 408926183 PXAGGZKKMGYMSH-UHFFFAOYSA-N 475.035 5.630 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc([C@H](C)Oc2ccc(Cl)cc2Cl)o1 409012870 JBNMDJPOTOTUMH-NSHDSACASA-N 454.335 5.256 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cccc(F)c3)o2)C1=O 409013637 NDBJFXYMMAMZHC-NDENLUEZSA-N 450.491 5.378 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C1\C(=O)Nc2cc(C(F)(F)F)ccc21 409098194 OHBAKAFMUBISKA-XGICHPGQSA-N 477.074 5.732 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C1=O 409099937 RXMIZUPAKDBCJE-VAKHEIKFSA-N 466.342 5.170 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 409134890 OQOWJHRIVJEDFT-UHFFFAOYSA-N 464.631 5.823 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)o1 409160420 YKDUCINCEAVKLG-KEBDBYFISA-N 494.783 7.152 0 40 JKAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 409174011 PNARYFNWZRUYKP-UHFFFAOYSA-N 454.617 5.534 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc2ccccc12 409175241 ZHCMJBMPCBPHAM-BUVRLJJBSA-N 484.939 6.178 0 40 JKAB O=C1S/C(=C/c2cccn2-c2cccc(Br)c2)C(=O)N1c1cccc(Cl)c1 409199756 DFRZVYQSYROJSU-LDADJPATSA-N 459.752 6.134 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(I)c1OCC 409200191 QVDRXUSWMWMIDK-UHFFFAOYSA-N 466.146 6.008 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)c1OCc1ccc(Cl)cc1 409219238 KKJUSBXQZXXYTL-OEAKJJBVSA-N 493.968 5.847 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O 409224924 NSMJUFKQDBHTOX-CAOOACKPSA-N 469.321 5.206 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3cccc(Cl)c3C)cc2Cl)cc1Cl 409257638 SZSOYRIWEOLBBH-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 409319015 ZYQHDBHHHAWBQF-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 409356912 OSFLOJASGNITEI-UHFFFAOYSA-N 481.405 5.232 0 40 JKAB COc1ccc(-c2nc(CN3C(=O)N[C@@](Cc4ccccc4)(c4ccccc4)C3=O)cs2)c(OC)c1 560217006 AZXVOLIANURTMH-NDEPHWFRSA-N 499.592 5.017 0 40 JKAB O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1ccc3ccccc3n1)CC2 643557952 BISOLGAOOXEYHI-UHFFFAOYSA-N 492.019 5.493 0 40 JKAB COc1ccccc1CCC(=O)N1CCCCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643582414 YRZHRHNXZSBAOH-NAKRPHOHSA-N 492.660 5.493 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2cccc(C(F)(F)F)c2)Cc2cc(C(=O)O)ccc21 643583068 OABRDMTYMRQLLS-UHFFFAOYSA-N 492.538 5.349 0 40 JKAB CCCCC1(CCCC)CSc2cc(OC)c(Br)cc2N(c2ccccc2)C1=O 1857794829 WFRVVNOOSZPCOZ-UHFFFAOYSA-N 476.480 7.595 0 40 JKAB Cc1cccc(-c2cccc([C@@H]3CCCN(C(=O)C4(C)CCN(C(=O)C5CCCC5)CC4)C3)n2)c1 2037846452 YOXRAAKHYAQPHG-RUZDIDTESA-N 473.661 5.582 0 40 JKAB CC1=C(C(=O)OC(C)C)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=O)N1C 624094 CQJVANUWIJIFOY-QHCPKHFHSA-N 464.953 5.114 0 40 JKAB CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)cc(OC)c1OC)N(C(=O)CC)c1ccccc1-2 684722 GSYRLCLJZMQDAP-QFIPXVFZSA-N 486.981 5.155 0 40 JKAB COc1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 884587 OWATZRGJDOCHOH-UHFFFAOYSA-N 463.628 5.614 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3n2)c1 997460 WDKXYHSTSOJIMA-UHFFFAOYSA-N 457.961 5.526 0 40 JKAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 1327588 PRUCWQRDXLUYQS-UHFFFAOYSA-N 491.931 5.153 0 40 JKAB CCOc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(Cc1cccs1)C(=O)c1cnccn1 1331935 SLNTWABJBKXWCX-XMMPIXPASA-N 490.560 5.098 0 40 JKAB Cc1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)c1 1332172 KGLADWLVWTUQOK-RUZDIDTESA-N 454.505 5.259 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 1339755 WBFNELCQGNGCKN-UHFFFAOYSA-N 463.990 5.359 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)c1 1372270 JVLHYTWYSKAFFE-UHFFFAOYSA-N 497.646 5.054 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3)[C@H]2c2ccc(OCC)cc2)cc1 1434793 HUBXRIYXPJXFSI-RPWUZVMVSA-N 465.933 5.451 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1sc2cc(Cl)ccc2c1Cl 2107815 HAQUSTYYGTXLSO-UHFFFAOYSA-N 474.221 7.891 0 40 JKAB COc1ccc(-n2c(SC/C=C/c3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 2213613 HRHNSPNDTHIDMS-JXMROGBWSA-N 490.650 6.113 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCC(=O)c4ccc(F)cc4)n12)CC(C)(C)OC3 2233293 YKLYKLCITAMPER-UHFFFAOYSA-N 474.608 5.026 0 40 JKAB COc1ccccc1CNC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2291522 PMQQZGHWFXCUJE-UHFFFAOYSA-N 491.473 5.113 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccccc2)cc1 2331773 LSYIZGAKWKACGJ-UHFFFAOYSA-N 482.968 5.678 0 40 JKAB CCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cc(OC)c(OC)c(OC)c1 2382313 XZZITRNKAUEREN-OOXUFLSTSA-N 484.533 5.529 0 40 JKAB CCc1ccc(-n2c(N)c(C(=O)N[C@@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 2404266 RJRXMHYBVRVTJH-IBGZPJMESA-N 463.585 5.469 0 40 JKAB CCN(CC)c1ccc(-n2c(N)c(C(=O)OC3CCCCC3)c3nc4ccccc4nc32)cc1 2438465 VIGJGQNASBILJR-UHFFFAOYSA-N 457.578 5.492 0 40 JKAB Cc1sc2ncnc(Sc3ccccc3C(=O)NCc3cccc(C(F)(F)F)c3)c2c1C 2655305 GKPGUXFKKPVDIE-UHFFFAOYSA-N 473.545 6.408 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(-c4ccccc4)cc3)cc2)c1 2658492 MYDZNOKKHAGFLD-UHFFFAOYSA-N 456.567 6.024 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1CS(=O)(=O)c1ccc(Br)cc1 3133645 OUERYPHXMPLUQU-UHFFFAOYSA-N 489.774 6.054 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC4)cc1 3228281 BGHKGYWPSYNVLC-UHFFFAOYSA-N 461.612 5.034 0 40 JKAB O=C1Nc2c(Cl)cc(Cl)cc2[C@]1(O)c1sc(N2CCCCC2)nc1-c1cccs1 3281448 WYRFSGPBXMNQCW-FQEVSTJZSA-N 466.415 5.357 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccc(OCc3ccccc3)cc2)c(C)n1Cc1cccs1 3294048 ZUSOMXUIBWEQHC-UHFFFAOYSA-N 459.567 5.833 0 40 JKAB Cc1cc2oc(=O)cc(COC(=O)c3c(C)nn(Cc4ccccc4)c3Cl)c2cc1Cl 3310960 LXRQEPZZMMAOIU-UHFFFAOYSA-N 457.313 5.318 0 40 JKAB CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccccc2F)cc1 3326398 YUNUDDSSFJANLM-UHFFFAOYSA-N 455.429 5.836 0 40 JKAB C[C@@H](CCc1cn(Cc2ccccc2)c2ccccc12)NC(=O)N(c1ccccc1)c1ccccc1 3764165 GAENIUOTDZZRCM-VWLOTQADSA-N 473.620 7.559 0 40 JKAB C[C@@H](CCc1cn(Cc2ccccc2)c2ccccc12)NC(=O)c1ccc(Cl)cc1Cl 3765596 ZLDBENUWLFMZLI-SFHVURJKSA-N 451.397 6.748 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 4121939 VDQLYAPNSGWGHF-UHFFFAOYSA-N 490.412 5.035 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc5ccccc5o4)cc3n2)cc1 4122941 DFMZPIWCZSMZRW-UHFFFAOYSA-N 498.612 5.448 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccc(C)cc3)C2)cc1OC 4201926 FUVIPYUVBWECPG-SFHVURJKSA-N 469.335 5.359 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc21 6135666 MNSVJKOOBDGHTQ-UHFFFAOYSA-N 496.032 5.507 0 40 JKAB Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6301793 AKYJDASJCBYEJC-RUZDIDTESA-N 474.653 5.382 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1Br 6601799 FTXWGHNUMSKVBD-UHFFFAOYSA-N 467.388 6.685 0 40 JKAB O=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Br)cc1 8434773 PEABRZQMSMBRPV-OAQYLSRUSA-N 484.191 6.203 0 40 JKAB CCOc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4cc(C)ccc4C)sc3n2)cc1 8445866 JKLAFLBGXQBONM-UHFFFAOYSA-N 493.632 7.480 0 40 JKAB COC(=O)CSc1nc(N)c2c3c(sc2n1)[C@@H](c1ccccc1)S[C@H](c1ccccc1)C3 8691961 LTUBZXHKUVACMY-FXAWDEMLSA-N 479.652 5.659 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)N(c4ccc(F)cc4F)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789073 PUUINUFWVDMAPL-NGOKVRLYSA-N 471.507 5.838 0 40 JKAB biogenic COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)n2)cc1 8832071 LZRQBLRBXGEUSM-VQHVLOKHSA-N 471.365 7.037 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3cc(Br)cc(C)c3OC)n2)cc1 8833055 MNTWLLLRQDYMSJ-UHFFFAOYSA-N 492.420 5.025 0 40 JKAB Cc1cc2oc(C)c(C(=O)OCc3ccccc3)c2cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 8871861 BGXKAFMBFOCJNB-UHFFFAOYSA-N 491.609 6.505 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2Cl)CC1 8898372 CAHXROJPUCDVGO-UHFFFAOYSA-N 488.440 6.617 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)c3ccccc3n2)c(C)c1 9056852 VQZFLWHDPTZZFG-UHFFFAOYSA-N 455.772 7.731 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)ccc1OCCC(C)C 9158059 UFUSGJAWYDIICY-HHHXNRCGSA-N 498.579 5.988 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2OC)cc1OC 9159116 KMYYQNBHYQMGBJ-NBGIEHNGSA-N 450.922 5.608 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc(O)c3)sc2c1 9187386 CDAVTGKWSAYLSJ-JOCHJYFZSA-N 470.506 5.257 0 40 JKAB CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238390 AFLIIAWKUCDWIQ-FCHUYYIVSA-N 459.550 5.044 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1 9306707 SVDJVOFGMVOURG-UHFFFAOYSA-N 465.981 5.059 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2F)o1)c1cccc2ccccc12 9337550 RUOJCGHNPRDXFN-JKSUJKDBSA-N 451.523 5.471 0 40 JKAB O=C(Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12)c1ccccc1Br 9413929 MJBIMOLALXAOSP-UHFFFAOYSA-N 453.267 5.839 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 9464753 HOTDUAXJZJYYSN-UHFFFAOYSA-N 489.598 5.398 0 40 JKAB COc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Nc1ccccc1Cl 9493674 HXOKQUAZHYPTSC-UHFFFAOYSA-N 499.898 5.812 0 40 JKAB COc1ccccc1-c1noc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)n1 9514497 ITXNJOWKFFNCFK-UHFFFAOYSA-N 469.954 5.196 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2ccc(Cl)cc2)cc1OC 9518447 PRRQLRUJWLWUCU-UHFFFAOYSA-N 464.905 5.537 0 40 JKAB Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)Nc1ccccc1F 9540454 WDXGZJOKBVGAJA-UHFFFAOYSA-N 452.429 5.206 0 40 JKAB COC(=O)c1ccc(CSc2nnc(SCc3cc4ccc(C)c(C)c4nc3Cl)s2)o1 9632984 IPQCLJXXUOUGDY-UHFFFAOYSA-N 492.047 6.321 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1cnc(Cl)c(Cl)c1 9661865 BHYYYACTSNPNBN-UHFFFAOYSA-N 456.738 5.095 0 40 JKAB CCc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccccc23)c1 9673582 KCPSUNRCTWFZKB-UHFFFAOYSA-N 471.586 5.540 0 40 JKAB CCN(Cc1cccc(F)c1)C(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9834266 CWUSJNKNXDPTEL-LJQANCHMSA-N 499.631 5.233 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(oc3ccccc32)c1=O 9834537 WGFJHGNSWWGDLL-UHFFFAOYSA-N 489.528 5.070 0 40 JKAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)N3c4ccccc4C[C@H]3C)n2Cc2ccco2)c1 9864352 BMICXGXWVHJZLW-MSOLQXFVSA-N 474.586 5.053 0 40 JKAB CC(=O)c1sc2nc(CSc3nnc(-c4cc5c(s4)CC[C@H](C)C5)o3)[nH]c(=O)c2c1C 9910288 LRFLGKQSWORXRC-VIFPVBQESA-N 472.617 5.024 0 40 JKAB CN(Cc1ccccc1Br)C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1 10142162 YGOVAGLLVOMWKF-UHFFFAOYSA-N 486.435 5.025 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ccccc2SC(F)F)s1 11236669 RMWUVNSMFKIXFN-UHFFFAOYSA-N 468.576 5.726 0 40 JKAB CCC(=O)c1ccc(OCC(=O)N(Cc2ccccc2)[C@H](C)c2cccc(NC(C)=O)c2)cc1 11262109 BLZLDNYCZGZROF-HXUWFJFHSA-N 458.558 5.407 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12192513 IZJQUYCLLRPVNI-LMSSTIIKSA-N 456.586 6.897 0 40 JKAB COc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)cc1OC 12193875 KZBRYFTWGZIAAD-YKSBVNFPSA-N 455.341 6.253 0 40 JKAB O=C1N(CCc2ccccc2)c2ccc(F)cc2[C@]12Nc1ccccc1-c1nc3ccccc3n12 12376297 WNRLHZVKNUJERV-GDLZYMKVSA-N 460.512 5.558 0 40 JKAB Cc1ccc(-c2nc3ccccc3c3nnc(SCC(=O)N[C@@H](C)c4nc5ccccc5[nH]4)n23)cc1 12462058 YRKBGGLXACIJLZ-KRWDZBQOSA-N 493.596 5.099 0 40 JKAB COc1ccc(C2=Nc3ccc(F)cc3C(c3ccc(OCc4ccccc4)c(OC)c3)=NN2)cc1 12497610 NYAYSRVPMWGEQI-UHFFFAOYSA-N 481.527 5.856 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)N1CCN(Cc2ccccc2)CC1 12575150 YGUSHNUUCJGBQJ-FVNHVHOESA-N 497.406 7.557 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(Cl)cc3)nnc2-c2ccncc2)cc1 12595992 XYTABUFAOYBBCO-HNNXBMFYSA-N 450.951 5.355 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 12598940 ZXTWNDJCXAJNOK-UHFFFAOYSA-N 472.929 5.141 0 40 JKAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)C(=O)Nc2ccccc2)[C@@H]2CCCc3ccccc32)o1 12641746 WDHHQVNFOQBLQP-NOZRDPDXSA-N 487.600 5.089 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cc(Nc3ncnc4sc5c(c34)CCC5)ccc2OC)cc1 12643664 LHUMGMPCAQGIAV-UHFFFAOYSA-N 496.614 5.132 0 40 JKAB CCCSc1nnc(SCCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)s1 13056727 KJGIKQHQYZOFMP-UHFFFAOYSA-N 474.681 5.146 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc2n(Cc3ccc(F)cc3)c3ccccc3n12 13084090 CNXBYOKASDPTKN-UHFFFAOYSA-N 495.967 5.264 0 40 JKAB COc1ccc(-c2cc(NC(=O)CCc3nc(-c4ccc(OC)c(OC)c4)no3)ccc2OC)cc1 13127383 XNPJUTNVGCZBEC-UHFFFAOYSA-N 489.528 5.009 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1cccc(Cl)c1 13138284 OFVUTRCWQWUOFF-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O 13495875 GCENOUYASGAZRW-MHZLTWQESA-N 498.675 5.833 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498860 QSNCRJQWDYVBQO-XMMPIXPASA-N 476.625 5.269 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500957 GZJNKGYWKWYICD-QHCPKHFHSA-N 478.666 5.573 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)cc2)n1C1CCCC1)Nc1ccccc1N1CCOCC1 13562308 JDMAZJOBXYGUDM-UHFFFAOYSA-N 497.064 5.886 0 40 JKAB CCCCOc1ccc(C(=O)N/C(=C/c2ccc(OC(C)C)cc2)C(=O)NCc2ccco2)cc1 13774091 CMXKUTBTZWBQRJ-NLRVBDNBSA-N 476.573 5.333 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\Nc2ccc(Cl)cc2)cc1O 13892655 HKKPQYJTTWDWLN-NFFVHWSESA-N 498.764 6.043 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccc(OCc2ccccc2F)cc1 13928600 IJKNKADCRYINGD-MTJSOVHGSA-N 452.279 5.512 0 40 JKAB COc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Br)cc4)cc3)C(=O)O2)cc1 13940598 BWYBXSINFGRGRI-HMAPJEAMSA-N 464.315 5.381 0 40 JKAB CCCCC(=O)Nc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1 13944576 KEWXFWOIWGAYPS-IBGZPJMESA-N 491.617 5.056 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](NCc2ccc(C(=O)N3CCCCC3)cc2)c2ccccc2)c1 14165278 YCJUEWLEYOFGQT-HHHXNRCGSA-N 455.602 5.399 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)cc2ccccc2c1Br 14270018 ZHAXCRLIMQUEES-UHFFFAOYSA-N 463.784 5.700 0 40 JKAB O=C(NC(=S)Nc1ccccc1OC(F)F)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14271101 DXPHPWFWAUHEEU-UHFFFAOYSA-N 457.285 5.982 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 14272075 CKYRITWMWLKSOJ-UHFFFAOYSA-N 457.382 7.066 0 40 JKAB O=C(NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1)c1cccc(Br)c1 14273837 FQTLWNAEBFPXJQ-UHFFFAOYSA-N 494.370 5.574 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cc(-c3nc4cc(Cl)cc(Cl)c4o3)ccc2C)c(F)c1F 14277792 VVHLZQLZVCTNDC-UHFFFAOYSA-N 499.247 6.927 0 40 JKAB CC(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCOCC2)cc1 15859627 WOCSURSXRXELCN-HSZRJFAPSA-N 498.421 5.031 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN(C)Cc2ccccc2)cc1 15982286 PTAWJSWNQUDTLI-LJAQVGFWSA-N 463.581 5.658 0 40 JKAB O=C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)[C@H]1CCCN1C(=O)OCc1ccccc1 16020540 XYBFOCRKCDBDQM-OAQYLSRUSA-N 481.932 5.032 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)Cc1ccc(Cl)c(Cl)c1 16035494 HAQNDYPBFLVBGA-UHFFFAOYSA-N 483.804 5.937 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 16038976 MJIMMXRDPQQIMF-HNFJUSDZSA-N 482.605 5.337 0 40 JKAB CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc(C(=O)N(CC)CC)c1C 16050760 ZHKFCMTXJSOFDJ-UHFFFAOYSA-N 495.041 5.475 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4cc5ccccc5oc4=O)cc3)o2)cc1Cl 16346648 ZPUWIYCIJXQGIA-FYWRMAATSA-N 481.935 7.334 0 40 JKAB Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 16363028 IQAQHJWUGUSWTG-UHFFFAOYSA-N 491.460 5.035 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccc(Cl)c(Cl)c1 16713422 LVRHBXPURQLBRI-UHFFFAOYSA-N 460.346 5.019 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2=S)cc1 16769126 XATODRWGOXAKNQ-UHFFFAOYSA-N 499.423 6.236 0 40 JKAB O=C(c1ccc(Cl)cc1)N(CCN(C(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccccc1 19691127 XSCGRSRIZAPVKH-UHFFFAOYSA-N 489.402 6.987 0 40 JKAB O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(-c2ccc(Cl)cc2Cl)o1 20139940 JPPIPKYZOOATFI-UHFFFAOYSA-N 462.716 6.911 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)cc4)cc3)nc2c1 20314143 WAVCTBFXPSYETB-MRXNPFEDSA-N 459.571 6.144 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 20561959 FYYFWUMIWNXNFH-MRXNPFEDSA-N 484.046 5.330 0 40 JKAB COc1ccccc1[C@H]1CC(=O)c2cn3nc(SCc4ccc(Br)cc4)nc3nc2C1 20796561 WVDGYOHFWOVWSV-OAHLLOKOSA-N 495.402 5.100 0 40 JKAB COc1cc2c(cc1OCc1ccccc1)[C@@H](Cc1ccc(OCc3ccccc3)c(O)c1)NCC2 22051225 YGHRGQANRRAZHV-HHHXNRCGSA-N 481.592 5.988 0 40 JKAB in-vitro COc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1 22535892 IRLUJYZYNYODIC-UHFFFAOYSA-N 453.976 5.752 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2s1 22536763 OMBUXWGEJYHDOE-UHFFFAOYSA-N 454.621 5.459 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c(C)c1 22751459 ZIIKLQQWHXKLCR-UHFFFAOYSA-N 493.076 5.406 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)o1 24991926 YEVBWUPXKHZGCH-UTKZUKDTSA-N 491.544 5.608 0 40 JKAB Cc1cc(CSc2ncccc2C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)no1 25023761 HCEGOTXMPWZGDE-MRXNPFEDSA-N 450.589 5.300 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)nc3ccccc32)cc1 25392865 ODXBZTUKNOIOFB-GDLZYMKVSA-N 473.601 7.532 0 40 JKAB CC(C)(C)c1ccc(/C=C/C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 27019501 RTDUCFJPGVZOAK-PLDZGXPLSA-N 485.559 5.519 0 40 JKAB COc1cccc(NC(=O)c2c(-c3ccc(F)cc3)c3c4n(c(-c5ccc(F)cc5)cn24)CCCC3)c1 27300015 WBRHEGMTJXRNCD-UHFFFAOYSA-N 497.545 6.950 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3o2)c(Cl)c1 32127941 JGMGAYJXJICYTA-UHFFFAOYSA-N 465.918 5.312 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)cn(C)c2c(=O)n1CCC(C)C 33114521 DPYSTJXACQQVKR-UHFFFAOYSA-N 488.657 5.741 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)cc12 33636537 FJYZFYJEITZWQU-NYSBEXSLSA-N 472.582 5.695 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Cl)c(OCc2ccc(C)cc2)c(Cl)c1 33715761 IUZYYYLDEDFBBS-NRFANRHFSA-N 489.424 6.649 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1cccc(Cl)c1 33717207 HLGRVAAMWVVOCA-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB Cc1cc2nc(COc3cc(Cl)ccc3NC(=O)COc3ccc(C(C)(C)C)cc3)cc(=O)n2o1 35378639 WTGKPQOZVPNOAX-UHFFFAOYSA-N 495.963 5.143 0 40 JKAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 44899998 HLXNTUNVZBYLBA-UHFFFAOYSA-N 497.425 5.534 0 40 JKAB Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)cc2Cl)n1 48311458 HYAXHFWERUEVNU-HUUCEWRRSA-N 498.008 5.038 0 40 JKAB COc1cccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(Cl)cc4)c3)cc2)c1 49421853 KSYJJSLGIHKAET-UHFFFAOYSA-N 474.948 5.027 0 40 JKAB COc1ccc(/C=C2\SC(=O)N=C2N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)cc1 54201172 RYICRLLKYBWYPP-GENIAPEFSA-N 469.566 6.161 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 57640749 YOMZAIDIQKFUPG-XMMPIXPASA-N 476.650 5.543 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(Br)c2)nc2ccsc2c1=O 67209223 QHBMULDOKZKKLR-UHFFFAOYSA-N 486.416 5.249 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)Nc1ccccc1C(F)(F)F 67689752 YQLYRYHWTLIFAE-UHFFFAOYSA-N 493.507 5.395 0 40 JKAB Clc1ccc(-c2csc(N3N=C(c4cnccn4)C[C@@H]3c3ccc4c(c3)OCO4)n2)cc1 68603579 TYSNMHXYIKIHEO-HXUWFJFHSA-N 461.934 5.338 0 40 JKAB O=c1c2sccc2nc(SCc2cccc(Br)c2)n1Cc1ccc(F)cc1 71327575 BTFAQQYJNPXUQE-UHFFFAOYSA-N 461.381 5.700 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 72332662 UZZUYCDCTSYUMD-GMAHTHKFSA-N 463.331 5.478 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1ccco1 100429262 RECBMKIZBSISHS-ONOMSOESSA-N 454.570 7.410 0 40 JKAB O=C(Nc1c(NC2CCCCC2)c2ccccc2oc1=O)c1sc2ccccc2c1Cl 101095275 YKQXQDFWQHNIOS-UHFFFAOYSA-N 452.963 6.658 0 40 JKAB CCO[P@@](=O)(NCc1ccccc1)[C@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl 101412677 GZDOYTMVDFGXQW-XDBZFTIUSA-N 463.729 5.441 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1nnc(SCc2ccc(F)cc2)s1 102230862 WCCGNXDDUCUWJU-VKFLQFAXSA-N 496.471 6.032 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 102734900 XTWMYHIEGIATNO-KWXIBIRDSA-N 484.596 5.824 0 40 JKAB Clc1cccc(COc2ccc(Br)cc2CNc2ccc(Cl)cc2Cl)c1 107036874 XYTMDEDRXGNSDX-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3cccc(Br)c3)cc12 108182517 JHOFHTNYXDVXJD-UHFFFAOYSA-N 460.784 6.123 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c(C)c1 108198769 NOADETQVKVCNMV-UHFFFAOYSA-N 452.576 5.047 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c(C)c1 113964716 SXDVCKCAEWQROU-JOCHJYFZSA-N 464.631 5.377 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118923143 HWVAWHHNNDOXDU-RTYCRPBZSA-N 470.782 8.986 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118923228 QEFHCQUPFDFRLN-PGAJIAHISA-N 465.788 7.026 0 40 JKAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1Cl 138899692 MPBRSQPUESBLKE-UHFFFAOYSA-N 457.741 5.246 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 222415989 ORZLVACBSNYINO-JOCHJYFZSA-N 465.034 5.353 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 222591087 RLVSYVNXUQZOGW-HHHXNRCGSA-N 477.048 5.685 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)Nc1ccc(Oc2ccccc2)cc1 222635105 ZJXWKGTYQHHKNN-BWAHOGKJSA-N 454.551 6.258 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)cc2)S(C)(=O)=O)c1 222942024 BVWRZWUEZGQIJO-NRFANRHFSA-N 476.642 5.331 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 223056415 OOPIINIJQURVNO-MRXNPFEDSA-N 497.488 5.567 0 40 JKAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223086873 GRPSKAMMEZTDFV-DHIUTWEWSA-N 463.043 5.031 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 223090841 DHAMVPNYTPDRPI-MRXNPFEDSA-N 497.488 5.567 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223124314 MUKADTOBZXNMMK-BJKOFHAPSA-N 461.587 5.433 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 223319686 NYJHDXVBHJYIPC-CUBQBAPOSA-N 488.697 6.032 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1C[C@@H]1CCCO1 223324161 KTIOPFBMYLELRV-ITEAAPOESA-N 474.413 5.800 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 223363959 KLYITPITJGKUFO-XMMPIXPASA-N 467.034 5.208 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 223647466 JTUNNWYHMRTNCD-CJFMBICVSA-N 497.010 5.413 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 223702576 ZDZQCLCDTBODPT-OAQYLSRUSA-N 465.421 5.404 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 223793137 DDEGQHCUROXYKM-IZZNHLLZSA-N 487.650 6.710 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1Cl 223914889 YIGXLSSCPDRAPM-IZZNHLLZSA-N 489.044 6.547 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cccc(Cl)c1 223934403 NMAROPDYXPVJGH-MRXNPFEDSA-N 497.886 5.279 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1 224158221 YCYQKNPYZUWDDB-RUZDIDTESA-N 452.664 5.652 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)[nH]c(C)c2I)cc1 224192948 JWKPWFXKCDYIHR-WOJBJXKFSA-N 488.398 5.117 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1ccc(-c2ccccc2)cc1 224217326 RQRJXIUFHWBUMO-UHFFFAOYSA-N 478.375 7.500 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccccc1C(C)C 224233727 NQCBUKGKLNLLRS-UHFFFAOYSA-N 462.565 5.499 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224387498 SKJDWVFCUDDUDC-KAYWLYCHSA-N 497.620 6.429 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3OC)o2)cc1 224589418 QQJULUIZTAHHSQ-DQEYMECFSA-N 485.565 5.314 0 40 JKAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 224663202 TVQMPMJNYWCWIB-UHFFFAOYSA-N 498.048 5.057 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224778494 QRUQVODAIUIVPX-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224830495 KOPNYJYCOYQHDD-SXOMAYOGSA-N 499.640 5.138 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)ccc1F 224891518 YLAPBSCTYRADPZ-UIOOFZCWSA-N 471.605 5.568 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 224928373 RWCNYCRARPZEJH-UHFFFAOYSA-N 460.814 7.072 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 225036252 MORIHYPBEJYLJX-SANMLTNESA-N 466.691 5.793 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225185788 ULQVMTKXRFIMOG-DEOSSOPVSA-N 499.051 5.300 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 225213834 LMPBNYODJZJIMS-DLBZAZTESA-N 495.458 5.153 0 40 JKAB COc1cccc(N(CCCC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1 225226771 MVOHSTKBFPREOH-UHFFFAOYSA-N 484.643 5.172 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 225340762 WHELMXPHTCYVKZ-CVEARBPZSA-N 469.840 5.911 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(CC)cc1 225484495 YHLZYIQETWGSKT-LJAQVGFWSA-N 488.647 5.877 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225575961 AOMKJQFSXPZFCO-HNNXBMFYSA-N 471.425 5.308 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 225743704 XFAPYCPZKRCERR-AOMKIAJQSA-N 465.421 5.267 0 40 JKAB COc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225979444 FWEBOGCFNRKXLZ-UHFFFAOYSA-N 469.010 5.729 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(-c3csc(C)n3)c2)Cc2ccccc2)cc1 226078639 ZSNGAHFUHCCTDS-UHFFFAOYSA-N 491.638 5.257 0 40 JKAB O=C(O)c1cc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3Cl)cc2)ccc1Cl 226856423 FKWLWJVVKKRTMS-UHFFFAOYSA-N 472.733 5.938 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1cccc(Br)c1)[C@H]2O 253499649 HBGRYFKULLZJCF-MZERIBQMSA-N 457.452 6.127 0 40 JKAB biogenic CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)C(C)(C)C)C1 257231964 GIVRRZJSPOSSHU-HHHXNRCGSA-N 471.041 5.422 0 40 JKAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@@H](Cc2cncc3ccccc23)C1 257232386 GKRGWMFCUDKUDM-QFIPXVFZSA-N 470.544 5.284 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@@H](c4cncc(Oc5ccccc5C)n4)C3)CCOCC2)cc1 257243983 IJKMFSVDOFNWIZ-HSZRJFAPSA-N 471.601 5.340 0 40 JKAB O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2c(F)cccc2F)C1)N1CCCCC1 257245448 IPONWYZDMRHVOU-AREMUKBSSA-N 490.978 5.322 0 40 JKAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCCN(Cc4ccccc4OCC(=O)O)[C@@H]3C[C@H]21 257274378 NKUDJAZDRDDGQB-BBLPPJRLSA-N 471.981 5.085 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2ccc(C)cc2C)cc1 260842803 XISIEMFYJRCQDH-HSZRJFAPSA-N 490.669 5.563 0 40 JKAB COc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)cc1Cl 260850837 RUSPEBSZHUETPM-CQSZACIVSA-N 472.950 5.041 0 40 JKAB CCOc1ccccc1N(Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1)S(C)(=O)=O 260912586 BENRLSWKACFIMG-HXUWFJFHSA-N 492.641 5.031 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2c(C)cccc2C)c(C)c1 408577994 JVSHLACZSFYZFC-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)CCc3ccccc3)ccc2C)c(C)c1 408619430 MMKHYHGNMHNTEP-OAQYLSRUSA-N 450.604 5.164 0 40 JKAB CCOc1c(Br)cc(Br)cc1/C=C(\Sc1nc2ccccc2[nH]1)C(=O)O 408632642 GGSWPWOALHWCGD-NVNXTCNLSA-N 498.196 5.704 0 40 JKAB CCn1c(S/C(=C/c2ccc(OCC(C)C)cc2)C(=O)O)nnc1-c1ccc(Cl)cc1 408632760 KFCFTEGHPYPBQR-DEDYPNTBSA-N 457.983 5.871 0 40 JKAB CCOc1cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc(Cl)c1OC 408633915 NITOHNAMJSJLEY-YBEGLDIGSA-N 466.346 5.404 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408639047 DZHZTJZJPSVTQV-HNNXBMFYSA-N 469.310 5.372 0 40 JKAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408639297 FNQOEQNUXGMUNO-LJQANCHMSA-N 477.004 6.730 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 408646509 OYEUYKAMEYAQQM-JTQLQIEISA-N 495.584 5.667 0 40 JKAB O=C(COC(=O)CCC(=O)Nc1cccc(Cl)c1Cl)Nc1cc(C(F)(F)F)ccc1Cl 408663089 KZCWGVJBAKRZRQ-UHFFFAOYSA-N 497.684 5.566 0 40 JKAB C[C@@H](NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)c1ccccc1 408672859 XQKDNHMHXBDQJV-MRXNPFEDSA-N 479.363 6.243 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(Cl)cc2)cc1 408695035 OGLJFLZSHDLIRD-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(C)c3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 408698915 SUYLMFAVYOWBEG-UHFFFAOYSA-N 483.355 5.819 0 40 JKAB O=C(COC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccccc2)n1)c1ccc(-c2ccccc2)cc1 408699594 YBZPTCITLTXFMG-UHFFFAOYSA-N 493.950 6.294 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)cc1 408701854 HFBOKOHFAIZJMS-UHFFFAOYSA-N 480.533 5.505 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1Cl 408782075 GZIPOTIVLIJVML-UHFFFAOYSA-N 497.831 5.519 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S1 408805445 KBKNQHMBXFETJJ-UHFFFAOYSA-N 486.400 6.344 0 40 JKAB CCOc1cc(/C=C2\SC(=N)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1F 408975416 JWJRUSRRLVIYKD-VILDMSMRSA-N 492.528 5.588 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)cc2Cl)N[C@H]1c1ccc(OC)cc1OC 408989383 KNPHBJFMSFFLPD-NRFANRHFSA-N 495.428 5.781 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCC(=O)Nc2cc(C)cc(C)c2)=N1 408990155 MZIRGHWXARESPK-AREMUKBSSA-N 484.625 5.588 0 40 JKAB Cc1ccc(C)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 409016707 VLWQYJMROZIOSE-UHFFFAOYSA-N 491.440 5.482 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)c(Cl)c2)cc1 409102819 FELGRRVLKSKTGE-UHFFFAOYSA-N 470.425 6.856 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1Cl 409103588 CLQXJMLOEHVXFP-LPYMAVHISA-N 480.923 5.550 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)cc1C 409109572 HLGHKZPKDIFOMC-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 409115826 KZITXAMHTOWFHF-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB Cc1ccc(COc2c(Br)cc(Br)cc2CNc2ccccc2)cc1 409117049 KLRCAVVVPJHZGB-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccccc1C(C)C)S(=O)(=O)c1ccc(C)cc1 409141849 KJYVDCLUATYKMS-UHFFFAOYSA-N 450.604 5.515 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1OC 409154725 PSMVMFJLWVAVPW-OFNOZLENSA-N 486.615 5.269 0 40 JKAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)N(Cc1ccccc1)Cc1ccccc1 409175416 YUDUZODQUVNFSC-VHEBQXMUSA-N 486.593 5.000 0 40 JKAB Nc1c(Br)cc(C(=O)OC(c2ccccc2)c2ccccc2)cc1Br 409184867 YOLBKQHBZCORQK-UHFFFAOYSA-N 461.153 5.740 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 409191638 ZSRMTXMJXWJDCI-LZYBPNLTSA-N 455.725 5.147 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)ccc1OCc1ccc(Cl)cc1 409230070 BCJXHNZPNDVDET-KGENOOAVSA-N 461.967 5.391 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C1=O 409233318 FMNQIMLTEWSSLE-VCHYOVAHSA-N 483.779 5.927 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)Nc1cccc(F)c1 409244097 XPJJIUOCSFGVFX-LPYMAVHISA-N 462.502 5.080 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)ccc1OC(=O)c1cccc2ccccc12 409252694 DKWCSAPVTOMQTF-UHFFFAOYSA-N 482.561 6.324 0 40 JKAB Cc1cccc(NC(=O)COc2c(Cl)cc(CNc3ccc(C)c(Cl)c3)cc2Cl)c1 409262825 JARZACIWSFIQEV-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB Cc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccccc2)cc1C 409321953 IFMKZWFYVLCBMX-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccccc3Br)[C@@](O)(C(F)(F)F)[C@@H]2C1 409348955 QFJLFPLRYBPKLZ-TVZGQMOCSA-N 461.322 5.364 0 40 JKAB O=C(CN1CCC[C@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1ccccc1C(F)(F)F 585266036 DUADGBHESVCZBI-AWEZNQCLSA-N 462.493 5.264 0 40 JKAB COc1ccc2oc(C)c(C(=O)N3CCN(C)CCCN(C(=O)CC(C)C)c4ccccc4C3)c2c1 643554294 OXMJGQOLNVBBLI-UHFFFAOYSA-N 491.632 5.107 0 40 JKAB O=C(O)c1ccc2c(c1)CN(CC1CCCCC1)CCCCCCCN2C(=O)c1ccncc1 643579761 JDKIXHVIGAHYQI-UHFFFAOYSA-N 463.622 5.773 0 40 JKAB Cc1onc(C(=O)N2CCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)c1CN(C)C 643587665 KOUBNNMLOSJOCV-UHFFFAOYSA-N 468.642 5.030 0 40 JKAB CCOP(=O)(OCC)OC1=CC[C@@H]2[C@@H]3CC[C@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5 1776011325 MFPXBVUASQONDD-UTJJDKHZSA-N 468.571 6.464 0 40 JKAB CC(C)(C)P(c1ccccc1[C@@H](N[S@](=O)C(C)(C)C)C12CC3CC(CC(C3)C1)C2)C(C)(C)C 1857794966 ANDAEMPIIGEHED-DCHPEXOPSA-N 489.750 7.700 0 40 JKAB CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](Nc1cccc(-c3cnc4ccc(Cl)cn34)n1)CO2 2037845749 JQZAATHWYAYDMT-GOSISDBHSA-N 484.000 5.020 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(COc4ccc5c(c4)CCC5)o3)c2C(N)=O)C1 671879 ZOHJLYJPFMILOK-SFHVURJKSA-N 492.641 5.911 0 40 JKAB O=C(Nc1ccc(Br)cn1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 844917 MSFWSJWPHGJWGV-UHFFFAOYSA-N 496.674 5.478 0 40 JKAB COc1ccc(-c2csc(N(C[C@H]3CCCO3)C(=O)COc3ccc4ccccc4c3)n2)cc1 929159 AYSOCMGQZWBGRE-XMMPIXPASA-N 474.582 5.563 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccc(F)cc1)Nc1ccc(Cl)cc1 1421153 DNCWAGMEUMTTNJ-NRFANRHFSA-N 467.953 5.010 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(Cl)cc1 1768500 RZPZTXYRBZCXRM-VZUCSPMQSA-N 462.760 6.886 0 40 JKAB CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1Nc1ccc(I)cc1 1772976 PYWOTWDVBZXRTM-UHFFFAOYSA-N 466.706 5.722 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1C 2063374 JSVIKJUDJXTYHM-UHFFFAOYSA-N 453.361 6.295 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2-c2ccccc2)cc1 2085755 VZYNJQJKZPSOGF-UHFFFAOYSA-N 480.593 6.039 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)c(Cl)cc12 2096234 XMDIAJCOOMYYMM-XCLFUZPHSA-N 451.947 5.244 0 40 JKAB biogenic CCOc1cc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccccc1 2109686 WWGUDWUXFAXHEG-QSOMJGHASA-N 454.570 5.301 0 40 JKAB biogenic O=C(CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 2199170 CJLWEAGHCMLRHQ-UHFFFAOYSA-N 458.971 5.443 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)c(Cl)c3)nnc2-c2cnccn2)cc1 2341309 JZBGFPRPSTVNEW-UHFFFAOYSA-N 456.358 5.315 0 40 JKAB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(Cl)cc1 2417395 IAXSHTSWMITNRK-UHFFFAOYSA-N 455.949 5.172 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)n1 2421809 FLHPHYXMKIITRY-HXUWFJFHSA-N 450.947 6.085 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccc(C)c(C)c2)cc1 2427958 SKBHVYBBPPVPMW-UHFFFAOYSA-N 456.586 6.328 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1 2446448 MKTUCMVIDBMVIY-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Cc1cc(NCc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)ccc1Br 2534563 PXPYARKXSRTYSH-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB COc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1 2640878 RQFRIYWNDLAOIC-INIZCTEOSA-N 457.448 5.243 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3cc(C)ccc3C)cc2)sc(C)c1C 2888079 YPFPIDWDYFWBDT-GOSISDBHSA-N 494.613 5.817 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4cccc(Cl)c4)c3N2)cc1OC 3012365 WADFXUVVZWTAIJ-PXNSSMCTSA-N 494.901 5.144 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4C)c3N2)cc1OC 3012508 VTIUVTXDRXNITF-FXAWDEMLSA-N 494.901 5.775 0 40 JKAB O=S(=O)(CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 3128364 HBIZKQRZMFJRGY-UHFFFAOYSA-N 476.208 6.010 0 40 JKAB O=C(CSc1cc(Cl)ccc1Cl)OCC(=O)N1c2ccccc2Sc2ccccc21 3233459 RUMMZHXASKWHCQ-UHFFFAOYSA-N 476.406 6.458 0 40 JKAB CC(=O)Nc1ccc(C(=O)O[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1 3251972 IZUXWWSNNKVDGR-OAQYLSRUSA-N 490.865 5.854 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)CCCOc3ccc(Cl)cc3C)ccc21 3270337 LDLCNUOBAZTLOY-UHFFFAOYSA-N 478.976 6.117 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)Nc1ccccc1-c1ccccc1 3357985 ACVVTMJIBIRWSM-UHFFFAOYSA-N 498.007 6.437 0 40 JKAB COC(=O)c1ccc(CSc2nc3sc(C)c(C)c3c(=O)n2-c2cccc(C)c2C)o1 3448558 ZNVZBXZLMCWLPF-UHFFFAOYSA-N 454.573 5.353 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c1 3481154 GEWVTQMSWAUJND-GOSISDBHSA-N 491.016 5.969 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OCC(C)C 3769414 VPEDAUACOQRVSR-KEBDBYFISA-N 466.386 6.273 0 40 JKAB COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccc(OC)c2)cc1 4256917 RCVPJOHWQRRPME-UHFFFAOYSA-N 494.547 5.190 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 4293069 DESKMGPXRKEZPC-KQNFCGMVSA-N 490.681 5.708 0 40 JKAB CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1Cl)C(=O)N1CCN(c2ccccc2)CC1 5733535 WPVVUFKHKNQYRL-UHFFFAOYSA-N 497.422 5.731 0 40 JKAB O=C(c1ccccc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 8431628 UXDKFGRCBNBPQR-GGPYAICQSA-N 461.392 7.430 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(CC)cc3)CC2=O)cc1 8606594 RMUVFVUODYGUKN-JOCHJYFZSA-N 469.585 5.597 0 40 JKAB CCOc1cc(C(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OC)cc(OCC)c1OCC 8717789 XIMVNLPFNOASNY-UHFFFAOYSA-N 499.585 5.659 0 40 JKAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N(C)Cc1c(C)nn(-c2ccccc2)c1C 8718406 VTYPXQXKZUOBBT-UHFFFAOYSA-N 458.610 5.023 0 40 JKAB Cc1ccccc1-n1nnnc1SCC(=O)N(c1ccc(Nc2ccccc2)cc1)C(C)C 8726039 MWYREFNLRJBPEX-UHFFFAOYSA-N 458.591 5.248 0 40 JKAB Cc1cccc(OCCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)c1 8755127 DESCGQBZSQOTQT-HXUWFJFHSA-N 459.977 5.988 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 8831765 XFNYFPCIXCHCJU-MRXNPFEDSA-N 453.995 6.106 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1C 8832197 JNRLCCGESRNARQ-UHFFFAOYSA-N 469.372 6.420 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 8833061 DIPGUDGGIXXZPB-UHFFFAOYSA-N 486.380 6.245 0 40 JKAB O=C(NC(=S)Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1)c1cc(Cl)ccc1Cl 8835213 NGYKMEYSXGYHCX-UHFFFAOYSA-N 492.771 6.287 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccccc4Cl)o2)N3)C1 8919658 IAJALGRFFMPPEY-RCDICMHDSA-N 455.023 7.632 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccccc4C)cc3O)nc(N)nc2C(F)(F)F)cc1 9129781 HEPHIUAWEZVVDD-UHFFFAOYSA-N 481.474 6.013 0 40 JKAB biogenic CCCN1C(=O)N(c2cccc3ccccc23)[C@@H](N(O)C(=O)Nc2cccc3ccccc23)C1(C)C 9144831 ITMXPBCBQDQBHI-SANMLTNESA-N 482.584 6.673 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(OC(F)F)cc1 9220547 TXMPSSCSEZXABH-UHFFFAOYSA-N 452.486 5.267 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(-c4cc5ccccc5cc4O)nc3c1[C@@H]2c1ccccc1 9281113 AMMYDOCSCXDLAS-XMMPIXPASA-N 458.477 5.642 0 40 JKAB COc1ccc(OC)c(NC(=O)c2c(N)c(C(=O)c3ccc(C(C)C)cc3)n3ccccc23)c1 9316779 LRMSVWXBEVKDHB-UHFFFAOYSA-N 457.530 5.145 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@@H]3c2ccccc2)cc1OC 9345426 LNKGJVMMESCVQA-JWQCQUIFSA-N 484.581 5.577 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)Nc1ccc(CN2CCCC2)cc1 9367811 NFHXDKPTFRUZTN-UHFFFAOYSA-N 489.670 5.246 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccc(CN2CCCC2)cc1 9368339 NMPDLRLNUADNFK-UHFFFAOYSA-N 475.643 5.322 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12)c1ccc2ccccc2c1 9518524 VCHAGVMWVZYHHZ-UHFFFAOYSA-N 464.477 5.862 0 40 JKAB O=C1CC[C@]2(C(=O)OCc3cc(F)cc4c3O[C@H](c3ccccc3)OC4)Sc3ccccc3N12 9665465 BKNUMZYRKMGQOF-AOYPEHQESA-N 477.513 5.106 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)Sc4nnc(-c5ccco5)o4)cc3)sc2c1 9666354 JCHFPHMFJWIWKZ-AWEZNQCLSA-N 462.556 6.034 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccc(OC)cc1 9834374 YKRUIPPRGIEKKX-UHFFFAOYSA-N 485.565 5.434 0 40 JKAB Cc1c(C(=O)Nc2ccccc2Cl)sc2nc3n(c(=O)c12)N=C(c1ccc(F)cc1)CS3 9969354 HDYCZPBIXPIARZ-UHFFFAOYSA-N 484.965 5.169 0 40 JKAB Cc1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1NS(=O)(=O)c1ccccc1 10314790 UYOAAPXTWVQGEG-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1 10361600 CUMQROJGHKRIGG-UHFFFAOYSA-N 484.021 5.297 0 40 JKAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1 10440625 OBWONJJRBCQADZ-SFHVURJKSA-N 494.567 5.436 0 40 JKAB COc1ccc([C@H](NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)C(C)C)cc1 10615441 MHYLBPDGGJYVBD-HSZRJFAPSA-N 493.654 5.276 0 40 JKAB CCOc1ccccc1NC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O 11120664 GIQWJRZPGWRRRV-UHFFFAOYSA-N 450.560 5.023 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4nn(-c5ccc(Cl)cc5)ccc4=O)cc3)sc2c1 11914792 AROBVNRGEIOVAG-UHFFFAOYSA-N 472.957 5.723 0 40 JKAB O=C(Nc1ncc(Cc2c(Cl)cccc2Cl)s1)c1ccc(-c2cccc(Cl)c2)o1 12042215 FGFKYJDERDXDQC-UHFFFAOYSA-N 463.773 7.206 0 40 JKAB O=C(CSC1=Nc2c(cnn2-c2cccc(Cl)c2)C2=NCCCN12)Nc1ccccc1Cl 12390616 KUSHVKIIFSMEBF-UHFFFAOYSA-N 485.400 5.004 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@H]2C(F)(F)F 12469526 ZDWRHOKEIRJQTH-KMEGTRSISA-N 482.934 5.736 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2sccc2C)c1 12478030 MIZOUQWANIHFPG-VWLOTQADSA-N 494.682 6.087 0 40 JKAB O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)OCc1ccc(Cl)cc1 12566517 DGNGEUCICWQFDY-UHFFFAOYSA-N 490.934 6.592 0 40 JKAB O=C([C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1)N1CCCC1 12567228 FQIUBTOGNNINFT-QFIPXVFZSA-N 479.005 5.696 0 40 JKAB CC(C)(C)c1ccc(C(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 12645473 KMOHDEWISXGSMH-UHFFFAOYSA-N 474.582 5.458 0 40 JKAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(Oc2ccc(F)cc2)cc1 12692820 UXSQNGTXMHKUHR-UHFFFAOYSA-N 465.912 5.560 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1nnc(-c2ccccc2)o1 12700852 WJAPKPFGBUWKIM-INIZCTEOSA-N 451.621 6.339 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3ccccc3-c3ccc(Cn4cccn4)cc3)n2)c1 12772686 FKHGBQWHLRMCHA-UHFFFAOYSA-N 496.592 5.991 0 40 JKAB CCCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3Cl)n2CCCOC)c1C 12774571 VYQLLVCBCPXJLU-UHFFFAOYSA-N 461.031 5.438 0 40 JKAB CCN(CC)CCCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nc2ccccc2c1=O 12781260 ORVHYSOFTKQHKD-UHFFFAOYSA-N 493.460 5.166 0 40 JKAB COc1cc(CN(C(=O)c2ccc(COc3ccc(C)cc3)o2)C2CC2)ccc1OC(F)F 12797172 LXHYGYNOEKPVIY-UHFFFAOYSA-N 457.473 5.582 0 40 JKAB CCCCc1noc([C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)n1 13010598 JAJAIJJPXFXZTJ-HOTGVXAUSA-N 452.584 5.184 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 13063692 VUZPUDQKEKRHDK-MHZLTWQESA-N 484.648 5.411 0 40 JKAB Cc1cc(C(=O)COc2ccc(Cl)cc2C(=O)Nc2ccccc2)c(C)n1[C@H](C)c1ccccc1 13075686 JQDQWWGJPOMQBY-HXUWFJFHSA-N 486.999 6.882 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3ccc(Oc4ccccc4)cc3)c2)cc1 13109600 OXPDXRBQRAZNTA-UHFFFAOYSA-N 473.550 5.832 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 13131099 WCVLVXSCTCGQQH-GOSISDBHSA-N 475.017 5.717 0 40 JKAB COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 13409073 RHWCHIRIOBZLHF-INHLKYCLSA-N 488.665 5.484 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1 13498099 MJSJTFOLHFKHBE-XMMPIXPASA-N 470.997 5.916 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1OC 13616401 RXONEUKDSPVMHK-YKSBVNFPSA-N 465.347 5.709 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c(C)c1 13673655 JGFIZGWLKHKELV-UHFFFAOYSA-N 480.586 5.150 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13681469 DGSPQCNCWQNPAO-UHFFFAOYSA-N 475.825 5.136 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(OCc2ccccc2Cl)cc1 13687762 WQLSSWWTQNLLFZ-UHFFFAOYSA-N 451.147 6.587 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)Nc5ccccc5C)nnc4c23)CO1 13689279 IRIIGCMFZNQMME-QHCPKHFHSA-N 499.687 5.342 0 40 JKAB CC[C@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712619 LHPNGEDVXZJURX-OAQYLSRUSA-N 493.412 5.969 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2CC)cc1 13871532 DNGISFBZKCERBD-AWEZNQCLSA-N 479.433 6.038 0 40 JKAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 14121439 MENLIKZTNZZEQJ-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB COc1cccc(-c2nc(CSc3nc(C4CC4)n(-c4ccccc4)n3)cs2)c1OC 14124482 VQZGVZFOEGTLOK-UHFFFAOYSA-N 450.589 5.578 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)/C=C/c1ccccc1 14270678 BINAGLHRPUVUGD-NTEUORMPSA-N 471.582 6.153 0 40 JKAB CCOc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc(Br)c1OC 15017639 DZRCYDXOUBFDFO-FDDCHVKYSA-N 485.403 6.160 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cc(Cl)ccc3n2)cc1F 15865529 CBPDBTXWKPQQSF-UHFFFAOYSA-N 452.873 5.018 0 40 JKAB FC(F)(F)c1cccc(-c2c(-c3nnnn3-c3ccccc3)cnn2-c2cccc(Cl)c2)c1 16523953 XFHBDSYXXHVVMP-UHFFFAOYSA-N 466.854 5.854 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(Br)cc2)oc1NCc1ccc(F)cc1 16742524 YACKOBOKGBNDHN-UHFFFAOYSA-N 483.274 5.747 0 40 JKAB CCOc1ccc(C(=O)Cn2nc(COc3ccccc3)n(Cc3ccccc3)c2=S)cc1 16769000 DQYBMYDWFJZLII-UHFFFAOYSA-N 459.571 5.323 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)c1 16789290 IIOGEBPJZHSRFF-UHFFFAOYSA-N 482.993 5.499 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3cc(C)cc(C)c3)CC2=O)cc1 16903474 XPQGIVPTZCVPMS-UKILVPOCSA-N 483.612 5.176 0 40 JKAB O=C1CCCc2nc3nc(N4CCCCC4)[nH]c(=O)c3c(-c3ccc(Oc4ccccc4)cc3)c21 19820058 SAKVIFICASCBTG-UHFFFAOYSA-N 466.541 5.287 0 40 JKAB CCCOc1ccc([C@@H]2[C@@H](C(=O)OCC)C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)cc1 19820648 BYKAKBIGWDLDLN-KAYWLYCHSA-N 497.595 5.183 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2cc(Cl)ccc2C)cc1 19856511 KAIUCSOGSLELEM-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CCOc1ccc([C@H](c2c(NC(=O)c3ccc(OC)cc3)sc(C)c2C)N2CCOCC2)cc1 19880854 HEOCUVBRLWLYCR-RUZDIDTESA-N 480.630 5.446 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cc1C 19946881 FAOILNVVZVAPAL-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cc(Cl)ccc2C)cc1 20236375 FEXXSWCCZFBYCU-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3ccccc3Sc3ccccc3)cc2C[C@H]1C 20449238 JGXMPGPZQBIIFO-QGZVFWFLSA-N 452.601 5.191 0 40 JKAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 22186585 ANCGCGNMNJUFNX-UHFFFAOYSA-N 495.505 5.438 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccc(C)c(Cl)c2)cc1 22277977 QQSWYHPEDFUQNN-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1 22310881 GMJCWVOVWKUGDX-QHCPKHFHSA-N 469.006 5.038 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22310919 SZDFYVUKAKPKBK-QHCPKHFHSA-N 487.021 5.120 0 40 JKAB Clc1ccc(-c2nc(CSc3nc(CN4CCOCC4)nc4ccccc34)cs2)cc1 22358486 PBFQLMKAOVKLRJ-UHFFFAOYSA-N 469.035 5.531 0 40 JKAB Cc1ccc(-n2c(SCc3nc(-c4ccc(C(F)(F)F)cc4)no3)nnc2-c2ccncc2)cc1 22519768 DKCQTTJVUJTKRR-UHFFFAOYSA-N 494.502 5.999 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccccc3-c3nc4ccccc4s3)o2)cc1Cl 22707273 RPIRCUBUPCKAIQ-FYWRMAATSA-N 470.981 7.837 0 40 JKAB Cc1cccc(-c2nn(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c(-c3cccc(C)c3)c2Cl)c1 22754211 ASLDSPIQFXQEDJ-UHFFFAOYSA-N 494.904 7.545 0 40 JKAB CC(=O)Nc1ccc(C)c(S(=O)(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c1 24762476 SHDPMXBHPCOMTM-JOCHJYFZSA-N 482.005 5.199 0 40 JKAB CN(Cn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O)[C@@H](c1ccccc1)c1ccc(F)cc1 26232254 VTQNIDQJINKZQW-DEOSSOPVSA-N 467.466 5.747 0 40 JKAB O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 26291868 SUHVAWFXNHKQBT-JSGCOSHPSA-N 472.861 5.097 0 40 JKAB COc1cc(CN(C(=O)c2sc3ccccc3c2Cl)c2ccccn2)cc(OC)c1OC 27579864 MIZUCZNCKPFGAF-UHFFFAOYSA-N 468.962 5.823 0 40 JKAB COCCN(C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)C(=O)NC1CCCCC1 28295687 WGFAISOWEWXKJN-FQEVSTJZSA-N 492.447 5.453 0 40 JKAB O[C@H](CNC[C@H]1CCCO1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 28296567 XYPVNTBCLNERSY-KAYWLYCHSA-N 476.620 6.258 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2Cl)cc1 30857083 IMYYHIYQPOBVDQ-QFIPXVFZSA-N 454.979 5.257 0 40 JKAB O=C(Cc1ccccc1)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116425 WHBKICIMLLAVNT-UHFFFAOYSA-N 482.359 5.019 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2[C@H]2CCCC[C@H]2C)c1 32954415 WAFKWEPEAQPHHV-XLIONFOSSA-N 464.591 5.464 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(Nc3ccc(C)c(C)c3)sc(C(=O)c3ccc(F)cc3)c2N)cc1 33058411 CLDQIAFTZRJIOI-UHFFFAOYSA-N 494.613 6.202 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 33561103 HLCYCUIXJGGIBJ-UHFFFAOYSA-N 473.342 5.617 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1cccc(F)c1 33621683 DJXBVNDEKRLEIO-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(C(=O)O)c4C)o3)C(O)=NC2=S)cc1 35169082 DRYAODWBZHZHHC-DEDYPNTBSA-N 460.511 5.187 0 40 JKAB O=C(C[C@H](Nc1ccc(Cl)cc1)c1ccccc1)C[C@@H](Nc1ccc(Cl)cc1)c1ccccc1 39372276 ILTMHTULXPIJPC-ISILISOKSA-N 489.446 8.349 0 40 JKAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1ccccc1NC(=O)c1ccncc1 40139116 YMUFATTWUIZDLX-UHFFFAOYSA-N 478.961 5.584 0 40 JKAB CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc5nsnc5c4)c3)nc2c1 57316174 MEGDWFATGRZPPR-UHFFFAOYSA-N 473.583 5.750 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2ccccc2F)n1 67294715 VMUDPCNUOOXJGP-ROMGYVFFSA-N 452.283 5.523 0 40 JKAB CCOc1ccc2nc(S[C@H](C(=O)Nc3cc(C)ccc3OC)c3ccccc3)sc2c1 89269862 LMJBSAXZACWCRX-QHCPKHFHSA-N 464.612 6.484 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(F)c(F)c2F)cc1 95480028 KZCFFJJSTJOZNF-AWEZNQCLSA-N 468.383 5.033 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3cc(OC)ccc3OC)C2)c(OC)c1 95945273 RRPSARNBOONUNE-HSZRJFAPSA-N 480.948 5.366 0 40 JKAB O=C(CSc1nnc(-c2ccc[nH]2)o1)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 96893608 ANUFZCCMSQEDKS-HCAPTICNSA-N 495.608 5.980 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1 102134312 DQRWNVQUCUAZIB-GIXAOYKLSA-N 464.627 7.825 0 40 JKAB COc1ccc(-c2csc(C3=C(O)CN(CCC(c4ccccc4)c4ccccc4)C3=N)n2)cc1 102733806 JLDBNGBKRSWQSH-UHFFFAOYSA-N 481.621 6.603 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccccc1Cl 106970945 HJEYJYBKYYDDCE-UHFFFAOYSA-N 457.184 7.500 0 40 JKAB CC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118917134 UEAHDXNBOHLSCM-AFUHFFGOSA-N 490.728 8.186 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(Cl)c1 139122580 VRZPIWBQDJGPNY-UHFFFAOYSA-N 477.266 5.303 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C 195528761 VKVKMUNLOJTFBN-JXSLOMFPSA-N 488.028 5.600 0 40 JKAB COc1ccc(Br)cc1[C@H]1SCCN1S(=O)(=O)c1ccc(C(C)C)cc1 206872324 XZXRBSOZZWOINR-LJQANCHMSA-N 456.427 5.017 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222572721 DZVNHNQIZMJVFE-LJAQVGFWSA-N 486.656 5.403 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 222707760 AOSUBYZJRSTGDV-JOCHJYFZSA-N 497.488 5.567 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 222789184 CMRYPFUMRHVHIB-HSZRJFAPSA-N 479.448 5.828 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c2ccc(C)c(C)c2)cc1 222914808 YFFGHBBMMYHVGH-QHCPKHFHSA-N 490.669 5.563 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 222951700 DHEJRKKXABPRAB-DNQXCXABSA-N 453.055 6.224 0 40 JKAB CC[C@@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc2c(c1)CCCC2 223094897 DOEMVOKBKOHWIW-RUZDIDTESA-N 483.033 5.901 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 223097649 GZPJPAQIQRUUMQ-SFHVURJKSA-N 491.495 5.057 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223120105 HHBCTJAHZHRBBP-HKBQPEDESA-N 490.647 5.985 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 223179760 XLHVPLRAZWGMEK-SANMLTNESA-N 460.643 5.172 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1 223352031 LQOGRBJBTSHWDJ-SANMLTNESA-N 495.088 5.740 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2cccc(OCc3ccccc3Cl)c2)cc1C(C)C 223355784 YINKTJTWWKCQIK-IBGZPJMESA-N 451.994 6.850 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223400277 FLSAJSUZLPPHLF-ZEQRLZLVSA-N 455.539 5.213 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccccc1OC)c1ccccc1 223411342 MXYKQJJBEWWPBX-RUZDIDTESA-N 450.966 5.145 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 223428209 NOLPSZNQFIKXIT-AJTFRIOCSA-N 493.047 5.582 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 223593037 SKVVKJJHSXKEPN-RXFWQSSRSA-N 497.010 5.413 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 223781135 JUPQFMRZHKRCOD-INIZCTEOSA-N 453.435 5.419 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 223924804 WSVOUQIZFXLTDI-LJQANCHMSA-N 473.455 5.449 0 40 JKAB COc1cc(NC(=O)c2ccc(OC)c(COc3cccc(Cl)c3)c2)c(OC)cc1Cl 224152445 QZVFURFFLWWMAZ-UHFFFAOYSA-N 462.329 5.851 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 224311821 NAXDWEIHTFLDKY-GOSISDBHSA-N 465.034 5.541 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)cc1 224408871 NCYVYNWSKPVZKQ-JWQCQUIFSA-N 458.562 5.587 0 40 JKAB CCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC2CCCC2)cc1OCC 224634410 HQLLKBSWNCMUSR-AREMUKBSSA-N 494.676 5.325 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(C)s3)cc2)cc1 224726804 KEWFBUSRKURQJO-DQEYMECFSA-N 473.623 6.430 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccccc1C(F)(F)F 224782295 YJUIMKFYZRXZQX-UHFFFAOYSA-N 490.503 5.790 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)c(OC)c1 224798744 LIPZIPLISMJTAA-FTJBHMTQSA-N 485.613 5.078 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224821811 VPNFHBRRSYAAOZ-AREMUKBSSA-N 495.088 5.905 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 224875469 XWCCWKALIWRHIE-JOCHJYFZSA-N 499.479 5.945 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 225100253 JTVBWGYZJOLJFJ-VWLOTQADSA-N 487.109 6.138 0 40 JKAB CCOc1ccc(Nc2cc(C)nc(NC(=S)N[C@H](CC(=O)O)c3ccc(SC)cc3)n2)cc1 225226898 ABQSXUWVEVFKPZ-HXUWFJFHSA-N 497.646 5.152 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 225554130 OAUXQAYCCDPSGE-QPPBQGQZSA-N 452.639 5.393 0 40 JKAB COc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225680201 PGXKKNVOVAXEIU-SFHVURJKSA-N 463.043 5.163 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 225749265 RKJQGNJVUXEHFY-WZONZLPQSA-N 463.449 5.875 0 40 JKAB C[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)C1 225984464 BRKQWSDZDWOYGA-GOSISDBHSA-N 458.075 5.555 0 40 JKAB COC(=O)CN1[C@H](c2cccc(F)c2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 254709788 CIYZHGMJYYBIGT-DHIUTWEWSA-N 455.327 5.277 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc(-c5ccccc5F)no4)C3)o2)c1 257264856 LWGTYPCHJFGEHQ-GOSISDBHSA-N 461.493 5.088 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(C(C)(C)C)ccc2OCC(=O)O)C1 257292415 QLHVHTPLJYXQTF-PPJWLVRDSA-N 457.542 5.074 0 40 JKAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCCN2C(=O)CCc2nc3ccc(Cl)cc3[nH]2)n1 257342311 ZOCIDIXIIUJCAB-OAQYLSRUSA-N 495.414 5.595 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc4ccccc34)cc2)cc1Cl 408550867 FWPBTOXYMZZQGI-UHFFFAOYSA-N 496.972 5.320 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(CNc2cccc(Cl)c2C)cc1Cl 408553605 AYCRWQCHWZWWPZ-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl 408572097 GTONURZVIXTQHR-UKTHLTGXSA-N 475.331 7.714 0 40 JKAB CCOc1cc(C(=O)Nc2c(C)cccc2Cl)cc(I)c1OCC 408621039 NKVGTYKUIWYVTP-UHFFFAOYSA-N 459.711 5.303 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2c(Cl)cccc2Cl)c2cccc(OC)c2)cc1 408624176 FWGMEXRZGZSDEN-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)ccc1OCc1ccc(Cl)cc1 408633634 LBXNNAJWECQYNN-XKZIYDEJSA-N 466.946 6.022 0 40 JKAB CC[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3OC)cc2)C1)C(=O)c1ccccc1 408637473 KXOKKMZVLVXGNY-NFBKMPQASA-N 473.525 5.045 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3c(C)cccc3C)cc2)cc1Cl 408645820 MEACMSDNHOEOGE-UHFFFAOYSA-N 494.975 5.958 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1 408663636 QDFKXXOYKRNCOR-JOCHJYFZSA-N 494.547 5.475 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1 408665545 MMTTUVQVEXTXAB-ZCVJKFOLSA-N 451.563 5.408 0 40 JKAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)cc1Cl 408669067 WBSSFTPNEIYSKB-UHFFFAOYSA-N 495.801 5.318 0 40 JKAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 408678745 UYWUCSFKFJSCBZ-UHFFFAOYSA-N 451.570 5.063 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408703713 XQDXYDJZIUIKTL-AWEZNQCLSA-N 465.358 5.200 0 40 JKAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)NC(c1ccccc1)c1ccccc1 408704863 URHHAFSTWDZWMP-UHFFFAOYSA-N 456.567 5.035 0 40 JKAB Cc1ccc(N(C)C(=S)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1C 408980416 QUCVKIASYFIQLA-UHFFFAOYSA-N 454.555 6.600 0 40 JKAB Cc1ccc(COc2ccc([C@@H]3Nc4ccc(C(=O)O)cc4[C@H]4c5ccccc5C[C@@H]34)cc2)cc1 408989924 JJYLZWJAVYPGBJ-NNFJYWIMSA-N 461.561 6.743 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Cl)c1OCc1cccc2ccccc12 409016297 QZYSXJXNAVTXPW-OEAKJJBVSA-N 482.001 6.916 0 40 JKAB C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409023412 VUTNGRQZKCZBQW-HNNXBMFYSA-N 462.930 5.065 0 40 JKAB Cc1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1C 409028342 LLCIXXMTFABXFB-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2C)cc1 409093750 AWOFCIYXRPEFSE-UHFFFAOYSA-N 477.033 6.113 0 40 JKAB O=C(O)c1cccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1 409107108 UWVAMSWFYAMABK-UNOMPAQXSA-N 483.343 5.175 0 40 JKAB COc1cc(CNc2ccccc2)cc(I)c1OCc1ccc(F)cc1 409112049 APXRLWSNKGZUJV-UHFFFAOYSA-N 463.290 5.630 0 40 JKAB Cc1cc(C)c(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 409112141 BDBPMDQMZADAIZ-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1 409172860 MBSICQVKASMUST-RGVLZGJSSA-N 491.733 6.462 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OCc1ccc(F)cc1 409196368 ULFJLQZKEKXHSS-UUYOSTAYSA-N 465.908 6.110 0 40 JKAB COc1cc(OC)cc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(Cl)cc3)n2C)c1 409207416 WOHOLSBTTUXTEC-RFBIWTDZSA-N 464.974 5.832 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2ccc(C)c(Cl)c2)cc1 409378523 PQCIDGLGHNJQPA-HSZRJFAPSA-N 498.004 5.434 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1Cl 409409985 KKNNVSDKCRAOTG-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1cccc3cccnc13)c1cn(CC(C)C)c3cccc(c13)N2 524730603 ORBKSCNVKGOMDP-XMMPIXPASA-N 450.542 5.046 0 40 JKAB biogenic CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccc(Cl)cc4)ccc3O2)cc1 585266775 HHNWRPOZOMZWFQ-LJAQVGFWSA-N 492.015 5.956 0 40 JKAB O=C(O)[C@H](CC(=O)[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C1CCCCC1 642813739 NQSMXCAPWSRSNZ-AOYPEHQESA-N 475.585 5.640 0 40 JKAB CCN1CCCCN(C(=O)CCN(C)c2ccc(F)cc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582704 IRMRUQUOUADUNM-VWLOTQADSA-N 497.655 5.230 0 40 JKAB CCCC[C@@H](CC)Cn1[nH]c2c(-c3cccs3)c3[nH]s[nH]c3c(-c3cccs3)c2[nH]1 1776010959 LFYQLFDJCJQDAK-CQSZACIVSA-N 457.694 7.966 0 40 JKAB CCOc1ccc(-c2cccc(C(=O)O)c2)cc1[C@H]1C[C@@H](NC(C)=O)C[C@@H](c2ccccc2)O1 2037873530 UCSQPRRLSGTTKQ-MSLLRLGPSA-N 459.542 5.548 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845212 UIRVUJNBAKJDNR-UHFFFAOYSA-N 497.221 5.708 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)c(Cl)c3N2)cc1 866984 JCDAZDKXAWMJBP-YOEHRIQHSA-N 494.857 5.186 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1OC 881543 MDPIPRUYDKPTCM-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1 925416 MVXKEOYSIUDWHB-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 976284 RBWAKWKITMBDDZ-UHFFFAOYSA-N 450.395 5.256 0 40 JKAB COc1ccc(-c2oc3ncn4nc(-c5ccccc5OC)nc4c3c2-c2ccc(OC)cc2)cc1 1243463 GMIIGYPYJWLDKE-UHFFFAOYSA-N 478.508 5.897 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccc(Cl)cc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 1352877 AWFQYQPIEWZINV-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)C(=O)c3cccc(F)c3)cc2c1 1359386 ZXSXQMZSMCZXFH-UHFFFAOYSA-N 488.559 5.132 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](C(C)C)N1C(SCc1ccc(C(F)(F)F)cc1)=N2 1399092 BWXTXICDHNIUFK-IBGZPJMESA-N 477.508 5.271 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccc(Cl)c2Cl)N2CCOCC2)c1C 1448788 MPUKWWVVSLPEAS-HXUWFJFHSA-N 465.402 5.939 0 40 JKAB C[C@H](CC(=O)Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)C(=O)O 1595489 LXXYVDIURVWJIU-GOSISDBHSA-N 465.553 6.073 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c(C)c1 1846969 XNBFLTNQGMMJTD-UHFFFAOYSA-N 465.582 5.626 0 40 JKAB COc1ccc(-c2c/c(=N\c3ccc(OC(=O)c4ccc(F)cc4)cc3)c3cc(C)ccc3o2)cc1 1892342 QITHLKYXHZLWFB-QVAGMWBUSA-N 479.507 7.008 0 40 JKAB CC(C)NC(=O)c1cc2ccc(OC(=O)c3c(Cl)ccc(Cl)c3Cl)cc2oc1=O 1907139 HBDCLAKEZLZGCB-UHFFFAOYSA-N 454.693 5.111 0 40 JKAB CC[C@@H](C)OC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 1915078 CNSDCNSJHFKPRT-KGLIPLIRSA-N 494.462 5.605 0 40 JKAB COc1ccc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1OCc1ccc(C)cc1 2060987 BFIDAOURGRIAFL-JLPGSUDCSA-N 455.554 6.225 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1C1CCCCCCC1 2154442 WXYNEUMKPQXFMQ-IGKIAQTJSA-N 476.020 5.619 0 40 JKAB biogenic CCOc1cc([C@@H]2C(C(=O)OC)=C(N)Oc3cc(O)ccc32)ccc1OCc1ccc2ccccc2c1 2179321 VLBBSOCDYFJYNN-MHZLTWQESA-N 497.547 5.391 0 40 JKAB CCCCOc1cccc(-n2c(N)c(C(=O)N[C@H](C)CCCC(C)C)c3nc4ccccc4nc32)c1 2204256 ZWOWADAZJGMGGW-HXUWFJFHSA-N 487.648 6.279 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1 2206189 ANIFDQMYPIVJTO-UHFFFAOYSA-N 466.994 6.094 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccccc3Cl)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1 2217258 YNHHPIUDPZVAIA-UHFFFAOYSA-N 473.960 5.739 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccccc2F)N1c1nc2ccc(Cl)cc2s1 2221559 LFAPAGMIMMQXFI-HXUWFJFHSA-N 462.889 5.945 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21 2233236 IIABIZSFALYNEJ-NDEPHWFRSA-N 498.565 7.115 0 40 JKAB CCCCCCOc1ccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCCC2)cc1 2246968 VBTCAJMFEZLRIX-UHFFFAOYSA-N 466.629 7.175 0 40 JKAB Cc1ccc([C@]2(C)CC(C)(C)N(S(=O)(=O)c3ccc(Br)cc3)c3ccccc32)cc1 2279959 RMMXCVRXEDMAPD-VWLOTQADSA-N 484.459 6.441 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccccc1Cl)c1ccc(Cl)cc1 2336134 KJFAEHYWZREPIM-UHFFFAOYSA-N 459.358 5.350 0 40 JKAB CCOc1ccc(-n2c(N)c(C(=O)N[C@@H](C)c3ccccc3)c3nc4ccccc4nc32)cc1 2358464 FBLUKHJVSCAOHV-KRWDZBQOSA-N 451.530 5.046 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(F)cc2)n1 2424198 JRRRXEGWNMPAEX-QGZVFWFLSA-N 471.307 5.209 0 40 JKAB CSc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc1 2424637 XOCLJPACXLKMCQ-HSZRJFAPSA-N 451.588 5.492 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCC(C)C 2429372 CXEOJLPGIPYJNT-XMMPIXPASA-N 493.943 5.828 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3nc(C)c(Cl)cc3Cl)nc3ccccc32)cc1 2617415 JRJQKKOBRMWILK-UHFFFAOYSA-N 487.412 6.165 0 40 JKAB COc1cc2c(cc1NC(=O)CSc1nc3ccccc3c(=O)n1CC(C)C)oc1ccccc12 2621977 AYRPMJIBCXBZTG-UHFFFAOYSA-N 487.581 5.691 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)nnc2-c2ccccc2)cc1 2628543 CUUSVYQNEOWSQO-UHFFFAOYSA-N 460.559 5.065 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccco1)Nc1c(Cl)cc(Cl)cc1Cl 2647321 PMLXLEAKWBRYPJ-UHFFFAOYSA-N 457.770 5.488 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1C 2659374 RGWUBKBHKIJSAJ-UHFFFAOYSA-N 470.019 5.918 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(Cc3c[nH]c4ccccc34)n2Cc2ccccc2)cc1 2911431 UFDBLXXUJRNXSE-UHFFFAOYSA-N 483.597 5.138 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCc3ccccc32)c1 3021881 SQFAPJAOPHINKT-UHFFFAOYSA-N 479.360 5.526 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=S)NC(=O)c1ccc(F)cc1 3207922 FCILHANHMUIDNA-UHFFFAOYSA-N 462.955 5.511 0 40 JKAB C[C@@H](NC(=O)COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12)c1ccccc1 3224897 ARGJZPQDMBAGTG-JOCHJYFZSA-N 486.571 6.603 0 40 JKAB COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 3230017 IKVCSJWZFHEYLY-UHFFFAOYSA-N 473.579 6.163 0 40 JKAB Cc1cc(SCC(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)c(C)cc1Br 3242003 XFFQMBWTLQQEKI-UHFFFAOYSA-N 475.448 6.632 0 40 JKAB Cc1ccc(NC(=O)[C@H](OC(=O)/C(=C/c2cccs2)c2cccs2)c2ccccc2)cc1Cl 3266688 WDWDTDRFPLKBMU-MWKGPOOMSA-N 494.037 7.235 0 40 JKAB CC[C@H](C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1 3288171 XYPJCXNWMOLRQC-SFHVURJKSA-N 493.032 6.387 0 40 JKAB Cc1cc2nnc(SCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)n2c2ccccc12 3339086 KWIYFPLRHLCTRK-UHFFFAOYSA-N 455.568 5.448 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C)cc2Cl)cc1S(=O)(=O)N1CCCc2ccccc21 3375553 NONCSHFJMZUSSS-UHFFFAOYSA-N 470.978 5.051 0 40 JKAB CCCCCc1cc(OC(=O)CCCN(CC)CC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 5641950 AQPWWRKGDSHBSA-DNQXCXABSA-N 455.683 7.058 0 40 JKAB COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1 6075324 MZJMUFHIELJBQT-UHFFFAOYSA-N 451.636 5.715 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)CN=C(c2ccc(C(C)(C)C)cc2)c2c1sc1c2CCCC1 6547728 JDTNGAIGMOUYDR-INIZCTEOSA-N 452.620 5.060 0 40 JKAB Clc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2cccc(Br)c2)cc1 8386289 MDJCJBLARSOYHY-NRFANRHFSA-N 490.626 7.221 0 40 JKAB CC1(C)SC(=S)N(NC(=O)Nc2cccc3ccccc23)[C@H]1N(O)C(=O)Nc1ccccc1 8683460 MPSKQXBLURAEMY-IBGZPJMESA-N 481.603 5.238 0 40 JKAB CC1(C)Cc2c(sc3c2c(=O)n(C2CCCCC2)c(=O)n3CC(=O)c2ccc(Cl)cc2)CO1 8769942 ZTDCGNNRQDFWSO-UHFFFAOYSA-N 487.021 5.118 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(-c2ccc(Cl)cc2Cl)o1 8832056 FWWSHRCUYQWGGW-UHFFFAOYSA-N 465.361 7.782 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cc2ccccc2o1 8832800 PLHLGQCMQAUYPF-UHFFFAOYSA-N 474.925 5.986 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2C)CC1=O 8871330 RFSIPDNZYNNMAE-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB CCOc1ccccc1NC(=O)CSc1ccc(-c2sc(-c3ccc(OC)cc3)nc2C)nn1 8875774 DYNMIUPJHHAGGD-UHFFFAOYSA-N 492.626 5.714 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 8893462 HNPIDMLKHXNQEP-UHFFFAOYSA-N 487.968 6.213 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cc(Br)cc(Br)c3OC)n2)cc1 8899853 LBUIXZIZJNAGIW-UHFFFAOYSA-N 498.196 5.605 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Br)c4)cc3n2)c(C)c1 8900448 RKZLSZQZDKKOEV-UHFFFAOYSA-N 492.421 5.898 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2ccc(C)cc2C)c1C 8926527 DPAINNBPENTMEG-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](c5ccccc5)CC[C@H]4C3=O)c2)cc1 8927877 YCAAKOLDLQEYNF-OCNKILFJSA-N 495.575 5.497 0 40 JKAB COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(c1ccc(Oc2ccccc2)cc1)C3 9061245 FJIUWFNINFPYKP-UHFFFAOYSA-N 471.509 5.274 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 9064556 NBNTZMPVFQFISV-UHFFFAOYSA-N 470.594 6.193 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5)nc4c32)cc1 9158071 XSRCQPNGPYVWBJ-XMMPIXPASA-N 456.505 6.239 0 40 JKAB O=C(c1cccc(Cl)c1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 9186322 NXRZDBKAOPIZOK-LJQANCHMSA-N 464.370 5.083 0 40 JKAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3c(F)cccc3Cl)cc2O)cc1 9186391 NHTLKMIBODVADP-UHFFFAOYSA-N 451.885 5.479 0 40 JKAB biogenic CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2C)c1 9192211 ALAHJKKIQYORGI-UHFFFAOYSA-N 472.570 5.190 0 40 JKAB CCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(Cl)cc3Cl)cc1)C2=O 9202118 JJEVSUQKTYPYKO-UHFFFAOYSA-N 470.308 6.153 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@H](c1ccc(C)cc1)N2 9292291 PUAUPSJXKVPORY-RGOCZMNTSA-N 483.547 5.532 0 40 JKAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9295090 FYGRDXDNOHDMGK-RTWAWAEBSA-N 456.015 5.153 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1 9295267 OESJLTBEJQLPIS-DNQXCXABSA-N 489.576 5.011 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2cc(C)cc(C)c2)cc1 9295358 OXPVHEYUASMSAR-RPBOFIJWSA-N 485.613 5.180 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 9308330 YPKGFTBQTOQQBW-OAQYLSRUSA-N 498.696 7.476 0 40 JKAB Cc1cc(Br)cc(Cl)c1OCC(=O)N(C)[C@H](c1ccc(Cl)cc1)c1nccn1C 9338144 GARZKVHVVOCMMO-LJQANCHMSA-N 497.220 5.425 0 40 JKAB Nc1c(C(=O)c2ccc(Br)cc2)sc2nc3c(c(-c4ccco4)c12)CCCCC3 9375545 VDSCSGDRTZSOCQ-UHFFFAOYSA-N 467.388 6.401 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc(-c2ccccc2)nc2ccccc12 9404716 FFSKHBZUAXEZOC-UHFFFAOYSA-N 457.558 7.431 0 40 JKAB CCN(CC)c1cc(C)nc(Nc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)n1 9572553 KQZZCWHFDOHIEW-UHFFFAOYSA-N 453.612 5.101 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nc3c(c2=O)SCC3)cc1OC 9603135 OSIKXAWVTNYIKY-UHFFFAOYSA-N 481.426 5.497 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)N(C)C)c3ccccc3)n2CCc2ccccc2)cc1 9603200 ROSPJZLUORYEQX-DEOSSOPVSA-N 472.614 5.118 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1sc2ccccc2c1Cl 9635163 PSKWLUFDZDHBHS-UHFFFAOYSA-N 487.883 5.394 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nnc2[C@H](C)N2CCCCC2)cc1 9798495 GGCCQWIUOQDMRG-IBGZPJMESA-N 491.661 5.042 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nnc(-c4ccc(OC(F)F)cc4)o3)[nH]c(=O)c2c1C 9819457 XURSMUKZISGCDA-JTQLQIEISA-N 450.492 5.106 0 40 JKAB CCC(=O)n1nc(NCc2c(Cl)cccc2Cl)nc1NCc1c(Cl)cccc1Cl 9847155 FCOFFUPUGRQFLH-UHFFFAOYSA-N 473.191 6.166 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2Nc2ccc3c(c2)OCCO3)cc1 9847386 QRPUVGDUANFUNK-UHFFFAOYSA-N 466.946 5.544 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(OCc3ccccc3F)cc2)n2ncnc2N1 9906975 OJHVQFSAXCFIAL-XMMPIXPASA-N 489.938 5.577 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1N=C(c2cccs2)C[C@H]1c1cccs1 9957053 YEGXKLGBLVIHDU-HNNXBMFYSA-N 496.595 5.058 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2OC)cc1Cl 10035179 XIWULBVVNSIHNT-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)[C@@H]2c2cccs2)cc1 10083293 WOOGEDYYBMLXLM-JYFHCDHNSA-N 487.625 5.028 0 40 JKAB CCOc1ccccc1-c1noc(Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)n1 11329051 VSXWTPIBBVFOBB-UHFFFAOYSA-N 464.934 5.275 0 40 JKAB O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1sc2ccccc2c1Cl 11666928 DNQNNWOUCMKJAN-UHFFFAOYSA-N 462.983 7.723 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc2ccccc2c1 11667553 NSACNFLMFCDWBA-UHFFFAOYSA-N 456.390 5.998 0 40 JKAB COc1cccc(Oc2coc3cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc3c2=O)c1 11865730 GXZIPIPZLYJUAS-QFIPXVFZSA-N 483.517 5.049 0 40 JKAB O=C(c1ccccc1)c1oc2ccccc2c1NC(=O)c1nn(-c2cccc(Cl)c2)ccc1=O 11913921 XUANUUPOYNHHKN-UHFFFAOYSA-N 469.884 5.115 0 40 JKAB COc1ccc([C@H](CC(=O)NCc2ccccc2)Sc2nc(-c3ccc(F)cc3)n[nH]2)cc1 12176569 IBWSUKYFASUYCC-QFIPXVFZSA-N 462.550 5.159 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 12462382 OIKLNIVUHHOULT-UHFFFAOYSA-N 489.950 6.796 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccccc2F)c1 12476288 GRBSOFUIXTVHHQ-SANMLTNESA-N 480.605 5.662 0 40 JKAB C[C@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)Nc1ccccc1 12546472 PVBUCSXQUDHQFW-INIZCTEOSA-N 455.505 6.223 0 40 JKAB O=C(O)CSCC(=O)N(Cc1ccccc1)c1nc(-c2ccccc2)c(-c2ccccc2)s1 12577809 LCPZJWYOAFAOBO-UHFFFAOYSA-N 474.607 5.828 0 40 JKAB Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c(C)c1 12600192 XMQDOFVESAEPKV-KKLQWCBXSA-N 482.093 6.843 0 40 JKAB Cc1cccc2nc(CSc3nc4sc5c(c4c(=O)n3Cc3ccccc3)CCCC5)cn12 12624048 ZTHGCANZNVAXSF-UHFFFAOYSA-N 472.639 5.634 0 40 JKAB O=C(Nc1ccc(C2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12638994 UBKXIHQPJUZTAY-UHFFFAOYSA-N 461.027 5.427 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 12676047 ZQEAYHSPDHGZCW-IBGZPJMESA-N 469.006 5.496 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)NC3CCCCC3)cc12 12706505 NKKYYHNEHOFFPG-UHFFFAOYSA-N 451.998 5.843 0 40 JKAB C[C@H](NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1)c1ccccc1Br 12790243 BNFMNDBMLAMXER-KRWDZBQOSA-N 465.391 5.332 0 40 JKAB CCOc1cc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)cc(OCC)c1OCC 12800243 ODGTVIFTDBOLKA-UHFFFAOYSA-N 455.551 5.196 0 40 JKAB O=C(CNCc1cn(-c2ccccc2)nc1-c1cccs1)Nc1ccccc1Br 12813495 BNCYRMPITCFMPM-UHFFFAOYSA-N 467.392 5.092 0 40 JKAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1c(Cl)cccc1C(F)(F)F 12868870 ISFQXYPOBIXOKF-KRWDZBQOSA-N 454.876 5.296 0 40 JKAB Cc1sc2ncn(Cc3nc(-c4cccc(Br)c4)no3)c(=O)c2c1-c1ccccc1 12923717 VASOEFTXODCSJQ-UHFFFAOYSA-N 479.359 5.294 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)c3ccccc3SCc3nc(C)no3)n2)cc1 12929862 JZZOXDXWCABCMG-UHFFFAOYSA-N 466.588 5.835 0 40 JKAB O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 13007818 PPEDBHYRVMAOOD-UHFFFAOYSA-N 469.928 5.679 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13063796 NOFGDGZKAWVPNR-HSZRJFAPSA-N 450.631 5.254 0 40 JKAB S=c1n(CN2CCC[C@@H]2c2cccs2)nc(-c2ccccc2)n1-c1ccc(Cl)cc1 13070108 RBYNURPPNCDPGO-HXUWFJFHSA-N 453.036 6.580 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Sc2nc3ccccc3[nH]2)cc1)c1ccco1 13132172 YSUKTEBKCGPYLE-QHCPKHFHSA-N 482.565 5.287 0 40 JKAB CC(C)(C)P(=NC(=S)NCc1ccc(Cl)cc1)(N1CCCCCC1)N1CCCCCC1 13304316 JZBUZKOJAJUJFA-UHFFFAOYSA-N 483.106 7.296 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O 13495873 SAGGMFBNAFXQRQ-SANMLTNESA-N 484.648 5.443 0 40 JKAB CC(=O)c1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1Cl 13497746 JCBAIMASVVXVBR-SANMLTNESA-N 495.044 5.980 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2F)cc1 13498316 MSSKFLJZSKLEQM-VWLOTQADSA-N 450.579 5.571 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500356 XWXJGWHVIPPESH-SANMLTNESA-N 488.611 5.477 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CC[C@@H](c1ccccc1)C2)c1ccc(-c2ccccc2)cc1 13575357 AHOAPCQJEYKAMV-HHHXNRCGSA-N 497.594 7.214 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 13590750 OYNYQCXLYJQWRP-UJKMTWAASA-N 453.847 5.755 0 40 JKAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(OCc3ccccc3)cc2)n2c(nc3ccccc32)N1 13635015 MBSRXEXSQUNZJW-SANMLTNESA-N 453.542 5.856 0 40 JKAB CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 13671213 FTIWQACEOHXURN-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)c(C)c1 13879461 MYGPJAXUGYFSLH-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3cc(C)ccc3OC)[C@@H]2c2ccccc2OC)cc1 14119093 HFHHOUDLBTYTTB-AMGIVPHBSA-N 474.557 5.144 0 40 JKAB O=C(NC1CCN(C2CC2)CC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 14201073 RITNTFIKEIDDJG-UHFFFAOYSA-N 450.380 5.021 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1 14270461 MZVPXHRATWZQPL-UHFFFAOYSA-N 472.422 6.705 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1 14272174 SLSYHDSAVRVHKT-UHFFFAOYSA-N 471.738 6.480 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 14277720 ROTZJYFNSYDJEG-YRNVUSSQSA-N 490.346 7.417 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1C 14278517 YDSNAZIUEGQHLU-UHFFFAOYSA-N 479.378 5.876 0 40 JKAB C[C@H](Sc1nnc(NCc2ccco2)s1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 14303317 SQHJTSFTKLSLCO-JTQLQIEISA-N 473.630 5.623 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 14399096 DFKXRXVSADGCGU-UHFFFAOYSA-N 452.576 5.281 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)CCc1ncc(-c3ccc(C)cc3)o1)oc1ccccc12 14706848 HUZFLNKWLUXMES-SFHVURJKSA-N 498.535 6.061 0 40 JKAB Cc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1 15823491 PRBQDGSKDCGZCH-UHFFFAOYSA-N 482.652 5.624 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1ccc(Cl)cc1 15982089 QYBWVSAZQGCKCA-OXQOHEQNSA-N 455.027 5.683 0 40 JKAB Cc1c(C)c2cc(Cl)c(OC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2oc1=O 16042343 VXQUDRNYFAHFSL-LJQANCHMSA-N 471.937 5.105 0 40 JKAB biogenic O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(Cl)c2)N1CCc1ccccc1 16735952 HWZONPWUFQJSQG-QFIPXVFZSA-N 450.321 5.888 0 40 JKAB CCCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1cccc(Oc2ccccc2)c1 16752034 UKXOAMZIDKULFT-SANMLTNESA-N 453.538 6.547 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3nc(-c4cccs4)cc(C(F)(F)F)c3c(=O)[nH]2)c1 18096045 QERDMEMGEZDORA-UHFFFAOYSA-N 490.532 5.413 0 40 JKAB COc1cccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 20049650 SZPPXQFARMQRHP-SANMLTNESA-N 480.630 5.103 0 40 JKAB C[C@H](CCc1ccccc1)Nc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20100296 MPLVQQQTKLUWKS-GOSISDBHSA-N 487.673 6.124 0 40 JKAB C[C@@]12C[C@@H](c3cc(Cl)ccc3O1)N(C(=O)c1ccccc1Cl)C(=O)N2c1ccccc1 20131246 NKKHIPZHTPXAKA-RDPSFJRHSA-N 453.325 6.316 0 40 JKAB Cc1ccc(-n2nc(C)c([C@@H]3Nc4nc5ccccc5cc4C(=O)N3c3ccccc3)c2O)cc1 20394263 QOFGFJFAZXUVIO-AREMUKBSSA-N 461.525 5.514 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(OCCSc3ccccc3)cc2)sc2c1CCCC2 20456765 MUFZJDDKNHBOPE-UHFFFAOYSA-N 481.639 6.227 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 20460537 DRCBCDBJLFAWEE-HXUWFJFHSA-N 462.930 5.076 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1 20488793 YQECDBFKVWZEFH-SFHVURJKSA-N 487.021 5.979 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3ccc(C(F)(F)F)cc3)nnc2c1-c1cccc2ccccc12 20672799 HPPQOQRCIFWKDL-UHFFFAOYSA-N 475.474 6.086 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2c(C)cc(Cl)cc2Cl)CC1 21578350 MATNXQMPKTUOKE-UHFFFAOYSA-N 498.838 5.421 0 40 JKAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3c(C(=O)c4ccc(C)cc4)oc4ccccc34)n2)cc1 21783402 UELTYRNRVFOQCV-UHFFFAOYSA-N 493.519 5.169 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 22233574 HKPVWTKPRMEZRA-UHFFFAOYSA-N 497.375 5.116 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2C(C)C)cc1 22271745 BIAWSBHFNQLASO-RUZDIDTESA-N 480.630 5.045 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccccc2Cl)cc1 22275847 AUHWANRWMLOGEY-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2cccc(C(F)(F)F)c2)cc1 22276820 DMBHJXZXIZTLAA-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB CC(C)Oc1ccc(CNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 22513803 YHVNPXISFJOBNP-UHFFFAOYSA-N 487.021 5.023 0 40 JKAB CC[C@H](C(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 22522129 MJZHDWNGEOHGCP-RPWUZVMVSA-N 471.022 5.099 0 40 JKAB CCc1ccccc1-n1nc(-c2ccc(Cl)c(Cl)c2)cc1-c1ccc(Cl)c(Cl)c1 22569654 YTGBDQSRDPGSGO-UHFFFAOYSA-N 462.207 8.382 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)c1cc(-c2ccccc2)nc2ccccc12 27795222 GFCMVMGXLNJTLX-UHFFFAOYSA-N 454.580 6.298 0 40 JKAB O=C(Nc1ccc(O)c(-c2nc3cnccc3o2)c1)c1sc2cc(Cl)ccc2c1Cl 32093600 WCGQVNRICIPLBV-UHFFFAOYSA-N 456.310 6.369 0 40 JKAB Cc1cc2oc(C(=O)Nc3nc(-c4ccc(Br)s4)ns3)c(C)c2cc1Cl 32594246 VXWNKROZZBEKPI-UHFFFAOYSA-N 468.785 6.298 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)cc1Cl 33018256 QSULCSAQAVTBHT-UHFFFAOYSA-N 483.018 6.633 0 40 JKAB CCCn1c(SCc2cccc(C(F)(F)F)c2)nc2cc(-c3ccc(C)cc3)sc2c1=O 33267975 HAQRXWUPTJYMQP-UHFFFAOYSA-N 474.573 7.155 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/S/C(=N/c4ccc(Cl)cc4Cl)NC3=O)cc2)cc1 35645060 BRHPKOHFOLTZGD-WSDLNYQXSA-N 469.393 6.772 0 40 JKAB Cc1cc2nc(CSc3ccccc3NC(=O)Nc3ccccc3C(F)(F)F)cc(=O)n2o1 41089694 JUUIMOMEECBWSZ-UHFFFAOYSA-N 474.464 5.551 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccc(OC(F)(F)F)cc1)N1CCCCC1 44087912 IBDOITLBZYTROI-UHFFFAOYSA-N 461.509 5.543 0 40 JKAB COc1ccccc1N(CC(=O)N[C@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 44849739 ZTFDUNQZWIWEEO-XMMPIXPASA-N 480.630 5.103 0 40 JKAB COc1ccc(CNC(=O)[C@@H]2Cc3cn(Cc4cccnc4)c4cccc(c34)[C@H](CC(C)C)N2)cc1 49171590 ONMBBOZWXRIISZ-SVBPBHIXSA-N 482.628 5.011 0 40 JKAB biogenic,in-vitro CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640808 GWSCFCWWTIDSCR-MUUNZHRXSA-N 492.627 5.333 0 40 JKAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(Sc3ccccc3Cl)cc2)c1 58017096 LDYVIXSCZNDHEQ-UHFFFAOYSA-N 467.019 6.359 0 40 JKAB O=C(Nc1ccc(Cl)cn1)C1CCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1 58134571 HSBUNLRQTKEAND-UHFFFAOYSA-N 468.026 5.351 0 40 JKAB Cc1ccc(COc2c(Br)cc(/C=C3\SC(=N)NC3=O)cc2Br)cc1 59596802 NWOCWZVKMPEIKL-NVNXTCNLSA-N 482.197 5.238 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4ccc(C)c(C)c4)ncc3S2(=O)=O)cc1 67260154 GLUNMJCIRMHXNM-UHFFFAOYSA-N 487.650 6.070 0 40 JKAB Cc1ccc(-c2cc3c4nnc(SCc5ccccc5C(F)(F)F)n4ccn3n2)cc1C 67260657 LUTXFBIWNFJDTJ-UHFFFAOYSA-N 453.493 5.972 0 40 JKAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCCN(Cc2cn3cc(Cl)ccc3n2)CC1 72280435 DITSHCWMACBRLQ-UHFFFAOYSA-N 485.975 5.144 0 40 JKAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4ccc5c(c4)c4ccccc4n5C)C3)cc2n1 72341332 SLKAYMFIXPFDJI-QGZVFWFLSA-N 477.490 5.331 0 40 JKAB Clc1ccc(-c2ccc(/C=C/c3nn4c(-c5cc6ccccc6o5)nnc4s3)o2)c(Cl)c1 96193972 OXOVPDPXCYXKHO-JXMROGBWSA-N 479.348 7.336 0 40 JKAB CCc1ccc(NC(=O)c2ccccc2NC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 100180407 ACHWSZYRHIUQLS-JKRLWXMKSA-N 481.434 6.174 0 40 JKAB COc1cc([C@H]2Nc3ccccc3N=C3C[C@@H](c4ccccc4)CC(O)=C32)cc(OC)c1OC 100425654 UUFWFJSCXOWSTJ-DNOBIOAJSA-N 456.542 6.341 0 40 JKAB C[C@@H](NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)c1ccccc1 102684757 PUXBJFHQJQQNSR-LWLIDHTLSA-N 483.321 6.341 0 40 JKAB CCc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CCC3)cc1 103005323 OQVQONBELZTSRB-FXBPSFAMSA-N 451.522 6.307 0 40 JKAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)c1ccccc1 103007654 RXKIFPMKGZZJJH-NIJXNBFTSA-N 495.756 5.877 0 40 JKAB CC(C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1Br 106681674 NHLVXHPVAZHXBM-ZDLGFXPLSA-N 466.784 6.126 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3)nc2c1 107785512 FHJBVTCSIAMYSH-UHFFFAOYSA-N 481.577 6.807 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3-c3ccc(Br)cc3)N21 222707318 AEPHQIHAUTZEIC-TYCQWZJGSA-N 453.409 5.614 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccccc1 222912573 HTOIJFQRVRLWPG-FQEVSTJZSA-N 497.060 5.600 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2ccccc2C)cc1 223072909 ODVBMWKYJQVPKJ-KQWNVCNZSA-N 450.629 5.185 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 223414219 JIZGRZUPWFYCBZ-UFHPHHKVSA-N 456.630 5.401 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 223414458 GFEGHDANWRGECI-MRXNPFEDSA-N 485.452 5.699 0 40 JKAB Cc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)CCc2ccccc2)cc1 223494924 YAQBQXNBTXRRRW-HKBQPEDESA-N 494.610 6.153 0 40 JKAB C[C@@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223629453 YDNLCOHJXLZGLL-INIZCTEOSA-N 476.570 5.050 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 223686719 PJDSGNGSQFCHGM-LXFBAYGMSA-N 490.619 5.540 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 224192725 GTQABHORGNRHRW-RUZDIDTESA-N 463.021 5.437 0 40 JKAB COc1cc(NC(=O)c2ccc(OC)c(COc3ccc(Cl)c(C)c3)c2)c(OC)cc1Cl 224211665 GCZSAPQXNDAOQZ-UHFFFAOYSA-N 476.356 6.159 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3cccc(Cl)c3)c2C)c1 224225626 DGFZIIBQSHIJGT-RRPNLBNLSA-N 487.072 6.936 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)c1 224245203 SHDSKKUVVGNJIB-BJKOFHAPSA-N 454.555 5.056 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224412336 KATWRBXEDUBREY-PKTZIBPZSA-N 459.502 5.356 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1 224697862 HTAUPAQOPXBORB-GOSISDBHSA-N 477.468 5.014 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c2ccccc2O1 224713370 GWBKGLLPTLBPPB-HSZRJFAPSA-N 472.651 5.048 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224858497 FSRZEHZFZAFGSR-PMERELPUSA-N 498.667 5.690 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224862747 VRCFBVMFDAPENX-GDLZYMKVSA-N 468.641 5.545 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1 224916625 RDNHSTNGSKTYIR-LOSJGSFVSA-N 486.572 5.284 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(OCC)cc3)o2)cc1 224920405 FXPYYTBLRDHPAT-UHFFFAOYSA-N 456.498 5.836 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 224946832 VSBPLQLREPZCBV-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 225004374 XXTZNPYXNCZSIH-QFIPXVFZSA-N 477.432 5.629 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)c(I)c1 225014579 WTPLIUCCCUKAHJ-UHFFFAOYSA-N 459.352 6.144 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 225139820 WQDCZYRITNFDLW-BWAHOGKJSA-N 454.551 6.258 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)[nH]1 225145335 PEQPPOMJSQHTHK-SFTDATJTSA-N 453.999 5.143 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225169889 XHINRMBGLANUKV-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 225287115 GLGCATBWYPGDLC-WJOKGBTCSA-N 492.663 6.329 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 225315678 JXADQMDYGVYUSB-QZTJIDSGSA-N 481.489 6.116 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1NC(C)=O 225316359 UUOIMXPKUMHBFQ-JWQCQUIFSA-N 475.618 5.142 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c1 225339446 HJKWVYUZCOMQKN-SXOMAYOGSA-N 468.626 6.145 0 40 JKAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C 225367510 PJJOELTUUAQMJI-FTJBHMTQSA-N 460.647 6.018 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 225462462 RACZFECSVCRFIJ-HHHXNRCGSA-N 492.660 5.615 0 40 JKAB COc1ccc(Cn2c(SCc3ccccc3Cl)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 225543912 INXAGRILVZAARL-UHFFFAOYSA-N 488.012 6.394 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)cc1 225595446 VISVNKUNPKNKDW-PQPBAKKCSA-N 496.632 6.050 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225643616 LYUFPCUPNRZVIA-KRWDZBQOSA-N 481.420 5.103 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225643637 LYUFPCUPNRZVIA-QGZVFWFLSA-N 481.420 5.103 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 225748275 QBVSLLHXUDMKHU-YCRPNKLZSA-N 453.385 5.397 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225761242 WLNIVSNZCPEXPW-MUUNZHRXSA-N 488.697 5.641 0 40 JKAB FC(F)(F)c1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225972533 HYNFEPXWZIHVTD-UHFFFAOYSA-N 472.536 6.086 0 40 JKAB C/C=C(/C)C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 253481011 UFPQYBAJCMMCRR-OPCZGFIYSA-N 482.617 5.653 0 40 JKAB biogenic,in-vitro O=C(c1ccccc1Cn1cncn1)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257200674 AEKXLAYSRBJVDK-QFIPXVFZSA-N 480.494 5.103 0 40 JKAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccc(Cl)cc2)C1)N1CCCCC1 257202645 AMSRYRFBYPKNEY-AREMUKBSSA-N 472.988 5.183 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@@H](c2nn(C(=O)OC(C)(C)C)cc2-c2cccc(C=O)c2)C1 257280914 OMXOTQWOYPGHEH-LJQANCHMSA-N 455.555 5.260 0 40 JKAB Cc1nccn1Cc1ccccc1C(=O)N1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccccc1Cl 257295378 QYBNYLACLOBZJJ-RMDSEJHCSA-N 464.009 5.402 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N1CCC2(CC1)C[C@@H](Oc1ccccc1Cl)CO2 257297019 RFKTUZNMKFHXKH-HSZRJFAPSA-N 461.989 5.701 0 40 JKAB COc1cccc(C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)C2)c1OCc1ccccn1 257307584 SZHYPPDNCXPCLH-NRFANRHFSA-N 467.569 5.312 0 40 JKAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCC3(O)CCCCC3)cc2)CC1 257337419 YSRROCPZDFTDSF-LJAQVGFWSA-N 467.650 5.519 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O 257473501 LJORXTIGOHMBOS-INDVRNQTSA-N 486.693 5.383 0 40 JKAB biogenic,in-vitro CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(-c4ccc(Br)cc4)o3)N21 260783937 UOOMEVDPHUOZLF-CZAAIQMYSA-N 454.393 6.084 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 408572557 JYTVOCAMGNPOSY-JLHYYAGUSA-N 491.956 5.972 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1F 408595793 OJJMWHZQRKSNML-UHFFFAOYSA-N 456.930 5.071 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 408630607 VRDYZGLFNQVQQS-UHFFFAOYSA-N 490.556 5.760 0 40 JKAB O=C(O)/C(=C/c1cccn1-c1ccc(Cl)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 408633936 NVMHLBTZKRYJRS-PDGQHHTCSA-N 458.326 6.052 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C(=O)N1CCCCCC1 408693287 MQKUARSTNYDRCV-UHFFFAOYSA-N 480.586 5.305 0 40 JKAB CCc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 408720278 KRBUYGCJTKFHNQ-VCXDHIOWSA-N 473.998 5.200 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1 408749399 GOPOLBHWXRWHRP-UHFFFAOYSA-N 496.057 7.056 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1 408751159 XELUUFNGXNCNBL-KDURUIRLSA-N 493.654 5.830 0 40 JKAB CCOc1ccc2nc(Sc3ccc(-c4nc(O)c5c(C)c(C)sc5n4)o3)sc2c1 408989340 HKLIFNYHOHBPEI-UHFFFAOYSA-N 455.586 6.433 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1ccc(OC(=O)c3ccccc3)cc1)N2 408993473 DGCCEPFIMKLMNZ-PKXQUSJVSA-N 461.517 6.075 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc(Cl)c1OCc1cccc(F)c1 409041825 VTMLCQRSSLRNBD-HMAPJEAMSA-N 496.991 6.061 0 40 JKAB C[C@@H]1CCC2=NN(C(=O)COc3ccc(C(C)(C)c4ccccc4)cc3)[C@@](O)(C(F)(F)F)[C@H]2C1 409055323 KVMAYOAHJFAIPR-SAQVGAHLSA-N 474.523 5.277 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1 409104787 FKXMWPOESUPSPS-UHFFFAOYSA-N 487.387 6.419 0 40 JKAB Brc1ccc(COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2)cc1 409110894 ARKGFLUXLQLFQN-UHFFFAOYSA-N 460.371 7.433 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2)cc1 409115823 HPZWVEAYKWKRBH-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCc1ccccc1Cl 409119410 WNPXBWUKLYNMIR-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(Cl)cc3)n(-c3cccc(C)c3)c(=O)c2c1C 409120148 RYUMGSUTFDURCY-UHFFFAOYSA-N 498.073 6.401 0 40 JKAB CC1(C)OC(=O)C([C@@H](c2ccccc2OCc2ccccc2)c2c[nH]c3ccccc23)C(=O)O1 409135019 QTHJAOBLCDOQHK-DEOSSOPVSA-N 455.510 5.331 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccccc1Cl 409141015 GSGBOZKNFFNEEL-BUVRLJJBSA-N 486.033 6.934 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1c(C)cccc1CC)S(=O)(=O)c1ccc(Cl)cc1 409175262 ZMHIQVGLFFTIIM-UHFFFAOYSA-N 487.021 5.444 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O[C@H](C)CC)c(OC)c3)C2=O)cc1 409177590 AQHFMINFWHLFGY-LRSOKBAUSA-N 468.575 5.110 0 40 JKAB COc1ccc(OCc2nnc3n2N=C(c2ccccc2)[C@@H](c2ccc(Cl)cc2)S3)cc1 409206433 JNJLAFUIFHLKDA-HSZRJFAPSA-N 462.962 5.619 0 40 JKAB O=C1S/C(=C/c2cccn2-c2cccc(Br)c2)C(=O)N1Cc1ccc(Cl)cc1 409244340 BFYYVGSUMDYVRR-XDHOZWIPSA-N 473.779 6.130 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(CSc2ccc(Cl)cc2)cc1 409319325 DMDCPZBCEVJZTP-UHFFFAOYSA-N 467.215 7.301 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409337366 UGVAHXKJQWRAJK-IJSAWRDCSA-N 474.645 6.434 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2C)n1C 409349772 UQBHPHNHYRJXTK-UHFFFAOYSA-N 466.994 5.548 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1OCC 409352555 DGCFGYNKBQLUQO-HZHRSRAPSA-N 476.554 5.312 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 409357004 HYQJLVKOIHFRFY-UHFFFAOYSA-N 484.710 6.080 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1 409358868 LUSYSINRAGTUEE-UHFFFAOYSA-N 481.792 6.402 0 40 JKAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1 409363130 UOHXPTASAIAVCG-UHFFFAOYSA-N 490.243 6.134 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2)CO[C@H]1c1cccc(OCC(=O)NC2CCCCC2)c1 585293503 YHGLYXPJUXTWOC-MCOVPRHSSA-N 470.053 6.685 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCc3ccccc3)ccc21 643572813 JDHMXAMFXMPLBE-UHFFFAOYSA-N 477.693 5.824 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(CNc2ccc(C)cc2C)n1CC 649325 PQFLZJVNBDZHDX-UHFFFAOYSA-N 451.640 5.383 0 40 JKAB CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 650737 IGYLIIFQQJXTFY-UHFFFAOYSA-N 478.021 6.021 0 40 JKAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1 710100 PUTYSOGDEGUMTO-SANMLTNESA-N 494.551 5.090 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3Cl)o2)sc2c1CCCC2 852460 GWQFCOGZJWHHGA-UHFFFAOYSA-N 477.995 5.238 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 1331743 LCNAZGIGBDERJR-AREMUKBSSA-N 476.548 5.660 0 40 JKAB Fc1ccc(CN(Cc2ccco2)[C@H](c2ccc(F)cc2)c2nnnn2C2CCCCC2)cc1 1346013 SWAVIENSWGNFMS-RUZDIDTESA-N 463.532 5.841 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)c3ccc(Cl)cc3)cc2c1 1366989 HLLUIFOOOPBZEM-UHFFFAOYSA-N 460.961 5.465 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c(C)c1 1863602 DNJKUJWBMPFKEQ-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB Cc1cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 2095316 RGAIWFFHEZVADZ-DEOSSOPVSA-N 479.573 5.455 0 40 JKAB biogenic CC1(C)Cc2c(sc3nc(SCc4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)CO1 2223282 MMQPOWXWCMYXQZ-UHFFFAOYSA-N 469.031 6.244 0 40 JKAB Nc1c(C(=O)NCCc2ccc(F)cc2)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 2288229 NLIVQEXKUYYKMZ-UHFFFAOYSA-N 493.464 5.286 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2cc(C(C)(C)C)nc3c(-c4ccccc4)c(C)nn23)cc1 2423274 OZHKGWVJICTAIG-UHFFFAOYSA-N 472.614 5.936 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(F)cccc2F)sc(C)c1-c1ccc(C(C)(C)C)cc1 2767378 LHUHIUNAUOTJMG-UHFFFAOYSA-N 457.542 6.728 0 40 JKAB COc1ccc(NC(=O)C(=O)c2cn(-c3ncc(C(F)(F)F)cc3Cl)c3ccccc23)cc1 3048696 KDLNUZAPRQSUTH-UHFFFAOYSA-N 473.838 5.528 0 40 JKAB Cc1ccc(NC(=O)OCC(C)(C)N2C(=O)CS[C@@H]2c2ccc(Cl)cc2Cl)cc1 3064716 YRLSDSUXXOMCPD-LJQANCHMSA-N 453.391 5.903 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4ccccc4I)ccc3o2)cc1 3068823 JKBWXXWQRGBRSM-UHFFFAOYSA-N 496.348 6.649 0 40 JKAB O=C(Nc1ccc(F)c(F)c1F)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl 3213285 KYZJLENKUZKMMQ-UHFFFAOYSA-N 475.275 5.464 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(-c3cccs3)n2-c2ccccc2)c2ccccc2)c1 3255528 JOXOQPCOXIVBLR-VWLOTQADSA-N 496.661 7.085 0 40 JKAB COc1ccc(N(CCC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2cccc(Cl)c2)cc1 3326622 KSGXFQZRWRCPIU-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)c3c(-c4ccccc4)n(C)c4ccccc34)c2C1 3341290 GMOIOSPWUACYOV-HXUWFJFHSA-N 488.587 6.558 0 40 JKAB Cc1nn(-c2ccccc2C(F)(F)F)c2nc(-c3ccccc3)cc(C(=O)N3CCC[C@H](C)C3)c12 3357883 LGGYSCRGBCPPTL-KRWDZBQOSA-N 478.518 6.287 0 40 JKAB CCOc1cc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2Cc2ccco2)ccc1O 4643559 IPXJVMJEWAABRQ-DEOSSOPVSA-N 479.920 5.187 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[S@](=O)[C@H](c2ccccc2)C[C@@]1(O)c1ccccc1 5495836 TUUNDINYCDPFAS-LHVDTIANSA-N 466.602 6.008 0 40 JKAB CC[C@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1 6060073 SFCIJRKKAVHIJE-KRWDZBQOSA-N 460.603 6.305 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6135501 UDPGPYDQKJRYBU-UHFFFAOYSA-N 485.653 6.115 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1OC 6297591 SIJMHBAFDBLINE-HKBQPEDESA-N 499.574 6.546 0 40 JKAB CCCc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1 6501594 PPUOFPJHTOKEOA-UHFFFAOYSA-N 488.031 6.702 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1F)c1ccc(F)cc1 8810864 KAULJEMMOITDFZ-UHFFFAOYSA-N 480.492 5.810 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1ncc(Cl)cc1Cl 8900683 XAEIOTMMYUKHLO-UHFFFAOYSA-N 459.362 5.194 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c2ccccc12)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8945204 JSSRRBOKYUSKIA-HSZRJFAPSA-N 483.593 5.524 0 40 JKAB CC[C@@H](Sc1nnc([C@H](C)NC(=O)c2ccccc2F)n1CC)C(=O)Nc1cc(C)ccc1C 9095871 POKKNEXKEXQNHU-LAUBAEHRSA-N 483.613 5.054 0 40 JKAB O=C(c1ccccc1Nc1cccc(C(F)(F)F)c1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 9118381 JUKNEHUESORFKI-GOSISDBHSA-N 483.538 5.787 0 40 JKAB CCOc1ccccc1Nc1nnc(S[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1 9130888 NNMBDJQMZLFMHA-IBGZPJMESA-N 486.594 5.133 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)N1Cc1ccc(Cl)cc1 9295698 XKIUPGUYVUFJEN-XKZIYDEJSA-N 470.377 6.809 0 40 JKAB COc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2CCc2ccccc2)cc1 9307675 TZMIICAMFHOIAS-UHFFFAOYSA-N 469.588 7.388 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)ccc3Cl)s2)c1 9364356 OCDVXJSLDDWZTH-UHFFFAOYSA-N 453.376 5.136 0 40 JKAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccc(Cl)cc3Cl)scc12 9381328 UZVGSBMXDFDFCE-UHFFFAOYSA-N 488.352 5.183 0 40 JKAB O=C(CSCc1ccccc1)Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1 9391016 PBAJYKVNBFZDRD-UHFFFAOYSA-N 455.552 5.721 0 40 JKAB C[C@H]1CCC[C@@H]2CCCN(C(=O)c3cc4nc5c(c(C(F)(F)F)n4n3)CCc3ccccc3-5)[C@H]12 9556239 QWOOILJBKHEBRB-XSSDXNQZSA-N 468.523 5.555 0 40 JKAB C[C@@H]1Cc2cc(-c3csc(-c4ccc(NC(=O)c5ccco5)cc4)n3)ccc2N1S(C)(=O)=O 9664453 UBYUBILDXPHBLQ-OAHLLOKOSA-N 479.583 5.033 0 40 JKAB O=C(NC1CC1)[C@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)c1ccccc1 9669841 CWRUGXLATUAWBR-XMMPIXPASA-N 472.589 5.439 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2c(oc3ccccc32)c1=O 9749403 NMKGIAHPQZGEPI-UHFFFAOYSA-N 455.967 5.635 0 40 JKAB CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1CO[C@H]([C@@H](C)C(=O)O)C[C@@H]1C 9762247 PFAGZEWYROFOAJ-GRKYNUQQSA-N 465.634 6.070 0 40 JKAB O=C(O)c1cc(NCc2cc(Cl)ccc2OCc2ccccc2)ccc1N1CCOCC1 9892679 WRHHIFLBNDLNTR-UHFFFAOYSA-N 452.938 5.066 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(OCc3ccc(F)cc3)cc2)n2ncnc2N1 9906918 VNYFXJZUDNESCB-SANMLTNESA-N 483.547 5.541 0 40 JKAB COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 9907114 ZUKFYLWAFKTGML-SANMLTNESA-N 481.556 5.102 0 40 JKAB COc1ccc(NC(=O)[C@H](C)Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc1 9908111 OSHOZKWNBBISCB-IBGZPJMESA-N 483.576 5.423 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1C(C)C 10227045 XYWQKOYRAVGYMF-UHFFFAOYSA-N 478.540 5.804 0 40 JKAB CC(C)(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 10314981 VJKIRPPIHCJKAI-UHFFFAOYSA-N 486.637 6.509 0 40 JKAB COCCn1c(SCC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)nnc1-c1ccccc1 12353334 AAEBOZCQUZHZOJ-FQEVSTJZSA-N 472.614 5.228 0 40 JKAB COc1ccc(-c2nc(N3CCCCCC3)c3sc(=S)n(-c4ccccc4)c3n2)cc1OC 12371370 NXWZDEHPXUTNNS-UHFFFAOYSA-N 478.643 6.276 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)c1C 12542509 JQJCIIRZRNAXKP-FQEVSTJZSA-N 461.631 5.880 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)Nc1ccc(Sc2nc3ccccc3[nH]2)cc1 12550223 VLQANVJAPHWZLE-UHFFFAOYSA-N 474.630 5.375 0 40 JKAB O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 12594713 SDBSRHNSTKFKHF-XYGWBWBKSA-N 497.551 5.507 0 40 JKAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1cccc(Br)c1 12601102 BYFJTSFNICTVAB-IBGZPJMESA-N 487.737 5.230 0 40 JKAB CCN(CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl 12705948 QXQXLFNRRDMDLP-UHFFFAOYSA-N 455.002 5.174 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3ccccc3C(F)(F)F)nc3onc(C)c23)cc1OC 12784943 VQHIVSZBLSNWGA-UHFFFAOYSA-N 457.408 5.487 0 40 JKAB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)C(=O)Nc1ccccc1F 12817850 FVQANMAWULGOQP-OAHLLOKOSA-N 486.956 5.410 0 40 JKAB CN(Cc1ccc(OC(F)F)cc1)Cn1nc(-c2cccs2)n(C[C@@H]2CCCO2)c1=S 13070124 WZSUYYCADMJAIT-KRWDZBQOSA-N 466.579 5.012 0 40 JKAB CCn1c(-c2ccc(Cl)cc2Cl)nn(CN(C)Cc2ccc(C(C)(C)C)cc2)c1=S 13072577 QUXVDGAPZHPICP-UHFFFAOYSA-N 463.478 6.795 0 40 JKAB C[C@@H](NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2)c1ccccc1 13129864 OQPAROZLELRZHU-RILMWAFASA-N 468.578 5.817 0 40 JKAB O=C(CN(CC(=O)Nc1cccc(Cl)c1)Cc1ccc(F)cc1)Nc1cccc(Cl)c1 13150252 FJKUMNZKFCJOGB-UHFFFAOYSA-N 460.336 5.212 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)Nc1ccc(SC(F)F)cc1 13304749 DLBXHQFTSJAHEN-BMJUYKDLSA-N 496.346 9.166 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13682127 CGGINFKORLHLTA-HSZRJFAPSA-N 470.978 5.058 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715524 QRDSOBDCWSPXGW-QHCPKHFHSA-N 472.607 5.301 0 40 JKAB CCOc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4c(c3)OCO4)=NN12 13769576 HXUPPRILVWMJIJ-NLFFAJNJSA-N 493.357 5.819 0 40 JKAB C[C@H](OC(=O)CCc1ncc(-c2c(F)cccc2F)o1)C(=O)Nc1ccc(C(F)(F)F)cc1 14095008 GDMUWRYMXSPWHN-LBPRGKRZSA-N 468.378 5.142 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 14154046 FOOWIQDLGOKPNO-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2Cl)c1 14154178 LXDXYWWEGKCKJW-UHFFFAOYSA-N 497.060 5.853 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2ccc(C3SCCCS3)cc2)cc1 14244486 WDCKWNJHAQXRLI-QGZVFWFLSA-N 478.705 5.077 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)c3ccc4c(c3)OCCO4)[nH]c2-c2ccc(C)cc2)cc1 14359315 BUMKVHNUCRVLEE-UHFFFAOYSA-N 456.567 6.107 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1 14411538 XDPVMMPIVICYKZ-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB COc1ccc(-c2nnc(SC[C@@H](O)CO[C@@H](c3ccccc3)c3ccc(C)cc3)n2C)cc1 15242726 URRNMVGERZGNCA-ZCYQVOJMSA-N 475.614 5.058 0 40 JKAB FC(F)(F)Oc1ccc(Nc2nc(Cl)nc(N(c3ccccc3)c3ccccc3)n2)cc1 15303862 BCGGXNHHDBXCKW-UHFFFAOYSA-N 457.843 6.637 0 40 JKAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CN3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 16358098 CFCFEQGVQAQJKI-HHHXNRCGSA-N 476.646 5.198 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)NC[C@H]2CCC[C@@H](CNC(=O)Nc3ccc([C@@H](C)CC)cc3)C2)cc1 16610514 PSNUTZZEFQNGOL-NEWJYFPISA-N 492.708 7.463 0 40 JKAB COc1ccc(Cn2c(SCc3nc(-c4ccc(C)cc4)no3)nc3ccsc3c2=O)cc1 16843250 OBGOVIZNVXXCIN-UHFFFAOYSA-N 476.583 5.166 0 40 JKAB Fc1ccc(CCN2CCN([C@H]3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1 19370907 GXTJFRPSRSMKPD-DEOSSOPVSA-N 489.006 6.366 0 40 JKAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(CN2CCCc3ccccc32)cc1 19933102 XYCCPMGESMNXLK-UHFFFAOYSA-N 489.619 5.864 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)Cc2ccccc2F)cc1 20012164 QJFSXZKOFNCJPY-UHFFFAOYSA-N 498.473 5.122 0 40 JKAB O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)N1CCN(Cc2ccccc2)CC1 20366230 BRGRQJZSAJQRLH-MDWZMJQESA-N 481.423 5.930 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)Cc3c(F)cccc3Cl)c2)cc1 20451172 CMPITKFCVQECSN-UHFFFAOYSA-N 474.985 5.971 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 20462207 VDYPCPTZFFQQOO-SANMLTNESA-N 498.620 5.318 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCCOc4ccccc4)sc3c2)cc1OC 20895082 TWUBREBPEKRCPF-UHFFFAOYSA-N 466.584 5.737 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc1 21595585 LDVDDDVBPWQIEO-UHFFFAOYSA-N 474.051 5.772 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1 21937126 MJGSJPORRVVGAU-DHIUTWEWSA-N 468.582 5.038 0 40 JKAB CCc1n[nH]c(=S)n1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 22110364 YCAJPJQMXFBTIX-UHFFFAOYSA-N 483.819 5.250 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1Cl 22275072 FXCDZNHZSTUGEO-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2cccc(C)c2C)cc1 22347602 ZFILCGOWIXRMMM-HSZRJFAPSA-N 464.631 5.301 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 22430612 QTXRFXFKZIVYOI-UHFFFAOYSA-N 468.644 5.558 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1c(-c2cccc(F)c2)csc1C(=O)NCc1cccs1 23126956 LEXLCBQUKATYSU-UHFFFAOYSA-N 486.615 5.371 0 40 JKAB Cc1nc2sc([C@H](c3cccc(Cl)c3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1 23157781 FGCYBEOLTKRYBW-IBGZPJMESA-N 474.417 5.023 0 40 JKAB Cn1c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)nc2ccccc21 25396898 OMGKSFWYRRRDTL-MHZLTWQESA-N 476.605 6.197 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)cc1 27582560 JQEZIMAWHAOMHT-UHFFFAOYSA-N 481.508 6.218 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cc(C)ccc2C)cc1 27753156 WPNARUMHXJRBJB-UHFFFAOYSA-N 471.586 5.240 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(Br)cc1 32116700 BGNYHZLBVIQYML-UHFFFAOYSA-N 488.135 5.978 0 40 JKAB COc1ccc(-c2noc(CSc3ccc(-c4ccc(Br)cc4)nn3)n2)cc1OC 33262498 TZLULENIFWNTMU-UHFFFAOYSA-N 485.363 5.266 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3cccc(C)c3)C(O)=NC2=S)cc1 33611733 GNUUUJJEZQKJFH-XQNSMLJCSA-N 456.567 5.808 0 40 JKAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1cn(-c2ccccc2)nc1-c1cccs1 35569237 DUGZYNAJVLVDKS-QPPBQGQZSA-N 454.599 5.357 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 57314161 GZIYALIFEWRSHD-UHFFFAOYSA-N 464.477 5.866 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3O)nc2c1 57316154 HBLUUSSYLZSPFN-GXDHUFHOSA-N 495.560 6.295 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2ccccc2)cc1 57328016 JGTMAPRNAKZVSG-UHFFFAOYSA-N 464.550 5.361 0 40 JKAB CCN(Cc1ccccc1)[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)c1nnnn1C1CCCCC1 57584887 ZEIPDZCNGIWYTB-SANMLTNESA-N 470.621 5.248 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCc3c(C)cc(C(C)(C)C)cc3C)sc2c1 59417581 KCXSRGXJLYUTCG-UHFFFAOYSA-N 490.694 7.764 0 40 JKAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1 59502185 KIARWHILOCSZGP-UHFFFAOYSA-N 469.722 5.003 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1ccc(F)cc1Cl 67207927 RFGBEVONIBTRTJ-UHFFFAOYSA-N 480.805 5.535 0 40 JKAB CCc1ccc(-n2cc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)c3ccccc3c2=O)cc1 67245337 MCRJJLWCQGIORK-UHFFFAOYSA-N 483.524 5.296 0 40 JKAB CN1c2ccc(Cl)cc2-c2nc(SCc3ccc(C(C)(C)C)cc3)ncc2S1(=O)=O 67260098 QFVAAIWHUBVOAX-UHFFFAOYSA-N 460.024 5.525 0 40 JKAB O=C(/C=C/c1cc2cc(Br)ccc2o1)Nc1ncc(Cc2ccccc2F)s1 67340058 NVMVKCUOXOTNJL-SOFGYWHQSA-N 457.324 6.034 0 40 JKAB CCOc1ccccc1CN(C[C@@H](C)O)C(=O)c1cc(-c2ccccc2C)nc2c1cnn2C(C)C 78282100 NTOLVNHAGJKYTB-OAQYLSRUSA-N 486.616 5.410 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccccc2NCCc2ccc(Cl)cc2)c(C)n1-c1nccs1 95944749 XMMBZATWDRQXAV-UHFFFAOYSA-N 494.016 5.898 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4cccc(F)c4)[C@@]2(C)Oc2ccccc23)c(C)c1 100032289 QPIJPZLYWTUAFF-UMFSSWHCSA-N 461.562 5.242 0 40 JKAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccccc1 100562478 LFKSTPLPVXVNTB-ACRUOGEOSA-N 473.743 5.698 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 101857370 SOVHYSAZYYNOLY-GRCBOLBRSA-N 475.342 6.253 0 40 JKAB CC(C)Oc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1 102374640 UJIFMBJYTAHGBE-HSZRJFAPSA-N 472.507 6.829 0 40 JKAB O=C1[C@H]2[C@@H](c3ccc(F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 102737120 TYYYZVFMEZMZRG-PWRODBHTSA-N 457.288 5.184 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102834225 FCWMJHCDFZKUFO-LYBIEXDWSA-N 465.022 6.017 0 40 JKAB COC1(O[C@H]2CC[C@H]3[C@H]4CCc5cc(OC(=O)c6ccccc6)ccc5[C@@H]4CC[C@@]23C)CCCCC1 104395430 JHNNSDUCBVALIT-NWBQTEKMSA-N 488.668 7.454 0 40 JKAB CC[C@H](C)c1ccc([C@@H](N[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(C)C)cc1 105552313 KODSPKSHKBVYGU-DFIYOIEZSA-N 462.638 5.312 0 40 JKAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OC 106712447 KJFGNERKPFFVPW-GRSHGNNSSA-N 496.368 5.180 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OC(F)F 106717509 GHWSUWVGYMLAMW-MFOYZWKCSA-N 474.312 6.230 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCc2c(Cl)cccc2Cl)c1 108002222 BMUCWXIBFBMOTB-OAQYLSRUSA-N 475.397 6.340 0 40 JKAB CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)C)[C@@]2(C)CC[C@@H](OC(C)=O)C=C12 118932456 KFYYRJPCJHIFRL-NUZQVQAKSA-N 486.737 7.501 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4Cl)C3=O)o2)cc1 214137157 YNTQJUQVNPMQAS-UDWIEESQSA-N 453.903 5.623 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OCCSc2ccccc2)cc1)c1ccccc1 216321859 XLNNFNGFSYXUTK-JOCHJYFZSA-N 496.632 6.601 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC(C)(C)C 222678582 NGIKBIXPZWHGEN-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222741568 AEUQCQMBWQOBQB-MUUNZHRXSA-N 490.619 5.179 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 222853635 PPRLEBQESNBOCI-QFIPXVFZSA-N 481.033 5.053 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c(C)c1 223022716 QEHHQOPDYINOJL-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223117506 QCZWSBHFFRFILQ-DHIUTWEWSA-N 477.070 5.339 0 40 JKAB O=C(NCCC1=CCCCC1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223364856 BZHQLSWIRZHZGF-PMERELPUSA-N 482.624 5.842 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 223368466 VTWIURIAVBVERP-AMGIVPHBSA-N 460.593 5.231 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 223425800 FIDPMGJIIXPEDG-GOSISDBHSA-N 463.043 5.164 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(C)c1 223637449 JBRSIWCGBKNLPV-VWLOTQADSA-N 483.439 5.621 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 223676617 CDFUKYNERIEWST-JOCHJYFZSA-N 461.071 5.338 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 223777526 XWPIUHSVFKUMBA-VWLOTQADSA-N 499.438 5.321 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223905083 LGZKWPYMSWPXLG-QGZVFWFLSA-N 463.449 5.777 0 40 JKAB CCc1ccc([C@H](C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 223920936 LHLVFNMESJXVLU-SFHVURJKSA-N 460.665 5.027 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 223974567 UJKHSKXDWGARRV-OAHLLOKOSA-N 483.823 5.502 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 224108024 HWTKLZWWVQMXBO-SANMLTNESA-N 479.020 5.194 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(OC)c(COc2ccc(-c3ccccc3)cc2)c1 224215643 KYVJQARAHCMHBO-UHFFFAOYSA-N 451.566 7.064 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 224239386 MDAUAFRZLFHHAT-RUZDIDTESA-N 464.650 5.538 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)c1 224245910 PZQMAIPOCWRRRD-DQEYMECFSA-N 459.018 6.320 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224259323 HXFSTBPAQKIMRQ-MHZLTWQESA-N 488.697 5.783 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)cc1 224327039 HYESFVNVHYEVLT-PKTZIBPZSA-N 459.644 5.685 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1C 224378315 FBFNWJOULWEHQM-IZLXSDGUSA-N 466.654 6.790 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1Cc1cccnc1 224391046 OBQCZAHKLJFDDY-RPBOFIJWSA-N 457.578 5.259 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccc(C)c(C)c1 224626220 BBGYCFLGFCOPAX-UHFFFAOYSA-N 467.565 7.326 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224752766 QNQFYERHPIOWIJ-HXUWFJFHSA-N 456.627 5.234 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1Cl 224762143 CIJQRHYFAZITKX-INIZCTEOSA-N 477.830 5.121 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 224808785 LLNAOBPIXGWBEM-NRFANRHFSA-N 469.840 5.769 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 224867040 DFLMMNMCBVMPSX-HSZRJFAPSA-N 479.448 5.569 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1C 224868875 QLXXRFVSDRJLDH-UHFFFAOYSA-N 464.465 5.255 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)ccc1F 224893515 HHUNEDBWZUSGGH-RPWUZVMVSA-N 462.981 6.150 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224958356 NVPMUCZSGZJSDQ-SANMLTNESA-N 478.633 5.391 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)c(C)c1 225158930 DUESXOXTVDIFOJ-QGZVFWFLSA-N 495.845 5.123 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1c(Cl)cccc1Cl 225175467 AWMQBHWZMBFZCL-MRXNPFEDSA-N 465.396 5.541 0 40 JKAB CSc1ccc([C@@H](CC(=O)O)NC(=S)Nc2c(C)cc(Br)cc2C)cc1 225223935 ANJGSBHZYRZUEX-MRXNPFEDSA-N 453.427 5.290 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 225337756 XARMJHUAFGGWKW-LOSJGSFVSA-N 455.587 5.232 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccco1 225338649 BINGAWALBVILQU-SXOMAYOGSA-N 486.641 6.106 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225461516 PMNIHGPSMDLTED-VGSWGCGISA-N 465.034 5.434 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1C1CCCC1 225502506 YWBCSTYAKKYZGP-CLJLJLNGSA-N 473.646 5.226 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 225644030 XOWNCSUIWSRMKY-RUZDIDTESA-N 481.061 5.517 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 225722370 SVCHNIQHGHDTTL-YCRPNKLZSA-N 469.840 5.911 0 40 JKAB CCOC(=O)c1cc(NC(=S)N[C@@H](C)c2ccc(OCC)c(OCC)c2)ccc1Cl 225751491 RFVKGJMYGXUZSU-AWEZNQCLSA-N 450.988 5.362 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CCCCC2)ccc1OCC(C)C 225765600 SFFADGUGWNQUID-UHFFFAOYSA-N 457.998 6.392 0 40 JKAB Fc1cc(Br)ccc1NC(=S)NC1(CCc2ccccc2Cl)CCCC1 225861297 NSTIXWWNTKVYIP-UHFFFAOYSA-N 455.824 6.474 0 40 JKAB COc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225979416 DJCFACZORLNRIS-UHFFFAOYSA-N 494.064 5.457 0 40 JKAB CC(C)O[C@H]1CCCC[C@@H]1OC(=O)NCCCCCCNC(=O)O[C@H]1CCCC[C@H]1OC(C)C 250595654 ZTDMMRNZJKKLCG-KIHHCIJBSA-N 484.678 5.472 0 40 JKAB COc1cccc(-c2cccc(CC3(C(=O)NCCN(C)C4CCCCC4)CCOCC3)c2)c1 257199872 ABBVJIXMWNEBFV-UHFFFAOYSA-N 464.650 5.082 0 40 JKAB O=C(OCc1ccccc1)N1CC[C@H](O)[C@H]([C@H](Nc2cccc(Cl)c2)c2ccc(Cl)cc2)C1 257222473 DTLGRDVAGPQDQN-DSNGMDLFSA-N 485.411 6.166 0 40 JKAB CCCCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 408534677 UCLOSLRTJBKMCT-HSZRJFAPSA-N 450.604 5.222 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(CNc2cccc(Cl)c2)cc1Br 408556332 JQFKSYHHRADISR-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2CC)cc1NC(=O)c1cccc(Cl)c1 408557902 OQSWSIYNRFYHRQ-UHFFFAOYSA-N 458.967 5.354 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(Cl)cc2)cc1C 408572887 AJECTNHKGXUTEQ-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 408576962 ZDERXRWULLDIAG-VQHVLOKHSA-N 484.421 6.511 0 40 JKAB CC(=O)Nc1cccc(NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1 408622809 RJWZWMVJMOKXDN-UHFFFAOYSA-N 499.592 5.293 0 40 JKAB CCn1c(S/C(=C\c2cc(C(C)C)c(OC)cc2C)C(=O)O)nnc1-c1ccc(Cl)cc1 408630729 AQBGQHOSCLLBLK-BKUYFWCQSA-N 472.010 6.277 0 40 JKAB O=C(O)/C(=C/c1cc(Cl)ccc1OCc1ccccc1Cl)Sc1nc2ccccc2[nH]1 408631986 CCNOXCSTLWDGMK-MTJSOVHGSA-N 471.365 6.667 0 40 JKAB CCc1nnc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)C(=O)O)o1 408633277 XLNSRUGXENAXMD-IUXPMGMMSA-N 485.776 6.389 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1C 408670256 ZBFPNDXMVHRQES-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408701263 VCDJRQLPZZQSTC-UHFFFAOYSA-N 460.905 5.176 0 40 JKAB COc1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703995 IBAVNQWIDWDLIY-RUZDIDTESA-N 466.990 5.053 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 408868869 POZHOZFIZDDCSG-BKUYFWCQSA-N 450.491 5.053 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)cc2)N[C@H]1c1cc(OC)c(OC)c(OC)c1 408994332 YNGXUHYBOHDDGI-NRFANRHFSA-N 491.009 5.137 0 40 JKAB CCOc1ccc(NCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 409113872 OKKHGFHNOXSLEV-UHFFFAOYSA-N 466.792 7.245 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2)cc1C 409172913 JJFGGYXPIFNUIP-GDLZYMKVSA-N 477.585 7.361 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc1 409173956 QFUXLJRGMNKAMY-UHFFFAOYSA-N 486.608 6.849 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccccc1 409204329 FMOFLWNVSRYADJ-BKUYFWCQSA-N 461.901 5.611 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1O[C@@H](C)CC 409209366 DXACMJZNJALXMO-MDBUFAAASA-N 466.386 6.810 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)c2ccccc21 409347122 MLRGKUGLUSHQFY-ZDLGFXPLSA-N 473.476 5.144 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409356753 GKXCTQCNFHETMJ-CYBMUJFWSA-N 479.831 5.497 0 40 JKAB CCC(C)(C)c1ccc(OCc2nc(-c3ccc(Cl)cc3OC(C)C)ccc2C(=O)O)cc1 585265964 VQCFLJARMPTOOP-UHFFFAOYSA-N 467.993 7.154 0 40 JKAB O=C(N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 1857775513 RPGFDSRYCOWLSM-NDEPHWFRSA-N 497.978 6.541 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@@H](c4cccc(-c5ccccc5F)n4)C3)CCOCC2)cc1 2037846450 YMVANFRNCZAHNL-OAQYLSRUSA-N 474.576 5.351 0 40 JKAB CC1(C)[C@]2(C)CC[C@@]1(C(=O)Oc1c(Br)cc(Br)c3cccnc13)CC2=O 702387 GQTKNUDUZYWBET-UXHICEINSA-N 481.184 5.451 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1)OCc1ccccc1 829465 QYYNAVYZHDNGLI-QFIPXVFZSA-N 457.555 5.286 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4cnn(Cc5ccc(F)cc5)c4)c3N2)cc1 900614 BTHMUQRTUWVHFQ-VXKWHMMOSA-N 480.494 5.191 0 40 JKAB CCc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 928194 NWSZBSAWCRCMOR-UHFFFAOYSA-N 461.656 6.168 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCc2ccccc2C1 1002741 XRODKUDNMNTNOG-GOEBONIOSA-N 466.916 5.457 0 40 JKAB COC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)[C@@H](C(=O)OC)[C@@H]1c1ccc(Br)cc1 1019502 RKXJOCGEYNIHIZ-RTWAWAEBSA-N 470.363 5.129 0 40 JKAB COc1ccccc1C(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(C(=O)c2ccco2)c2ccccc21 1252754 REHKIPFTQBZIHN-CPJSRVTESA-N 466.537 6.115 0 40 JKAB Cc1cc(C)c(C)c(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)c1C 1340117 PIPUFNFZRSEWFY-UHFFFAOYSA-N 477.659 5.759 0 40 JKAB Cc1ccc(C(=O)N2CCc3cc(-c4csc(NC(=O)c5ccc6c(c5)OCO6)n4)ccc32)cc1 1354635 GRZROTDFRIABQL-UHFFFAOYSA-N 483.549 5.302 0 40 JKAB COc1ccc(CCNC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCCC4)cc1OC 1378852 BSTNXSAGSCGMSC-UHFFFAOYSA-N 485.675 5.162 0 40 JKAB COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc(Oc2ccccc2)c1 1459530 WWSQCAHXCQPMFQ-UHFFFAOYSA-N 485.536 5.201 0 40 JKAB COc1ccc(Nc2nc(=O)n(-c3nc(-c4ccccc4)sc3-c3ccccc3)cc2C)cc1 1738738 SCTLROJELUSZKR-UHFFFAOYSA-N 466.566 6.084 0 40 JKAB O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)Nc1nsc(-c2ccccc2)n1 1805634 URMSRCCMALIVIS-UHFFFAOYSA-N 485.019 5.361 0 40 JKAB CC(C)(C)OC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 1896113 NVNJCDKDPMKFDZ-UHFFFAOYSA-N 450.585 5.548 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)N(C(=O)Cc2ccccc2)c2ccc3oc(=O)sc3c2)c1C 1926313 QQCNLWDKHALSQB-UHFFFAOYSA-N 481.595 5.053 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12 2192869 AZRYUSCPEWBHIX-UHFFFAOYSA-N 459.336 6.622 0 40 JKAB COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 2218142 DNZCOEOWSQQRTB-UHFFFAOYSA-N 464.616 5.276 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1 2341554 BTAJILIBGOWRPW-UHFFFAOYSA-N 499.423 6.192 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)(C)C)n2-c2ccccc2)cc1 2445030 WOEKOSBTSQMJLP-UHFFFAOYSA-N 456.615 6.271 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)c(C)c1 2445420 RUOVWWNIOHQBBY-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2446149 MQYUVPKOLSNVSG-UHFFFAOYSA-N 492.595 6.549 0 40 JKAB Cc1cccc(-n2c(SCC(=O)NCCc3ccccc3)nnc2-c2c[nH]c3ccccc23)c1 2655033 RWNNFOGQHBFFHB-UHFFFAOYSA-N 467.598 5.175 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C)c(Cl)c2)c2ccccc23)cc1 2713427 NPWNPHQUZWFVPP-UHFFFAOYSA-N 463.950 5.124 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1)Nc1cccc(Cl)c1 2713442 XEEAXFNZBXMDQC-UHFFFAOYSA-N 461.930 5.516 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccccc3F)nc3c([nH]c4ccccc43)c2=O)c1 2720701 SADASXUDJRUDQC-UHFFFAOYSA-N 472.545 5.354 0 40 JKAB COC(=O)c1sc2ncn3nc(-c4ccc(COc5cc(C)ccc5Cl)cc4)nc3c2c1C 2804648 UVWGOAJSIXDEFP-UHFFFAOYSA-N 478.961 5.642 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1N1CCCCCC1)c1cc(Cl)ccc1Cl 3168987 HKEJLWCGFTTXKT-UHFFFAOYSA-N 451.379 5.118 0 40 JKAB COc1ccccc1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 3222404 AYZYUYCGYROEOB-UHFFFAOYSA-N 474.973 6.053 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Oc1ccc2oc3ccccc3c2c1 3296926 SGDQLNYWANZTOH-UHFFFAOYSA-N 479.554 5.379 0 40 JKAB CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)c2c[nH]c3ccccc23)cc1 3331922 FJVUYFRDRCVTKE-JOCHJYFZSA-N 487.547 5.363 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1[C@@H](CC)N(C)C 3349113 AKBBKPXFHKZEQE-HXUWFJFHSA-N 495.649 5.730 0 40 JKAB Cc1cc(C)cc(N(CCC(=O)NCc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)c1 3349243 JFERDLWIDKKWQF-UHFFFAOYSA-N 472.610 5.358 0 40 JKAB Fc1ccc(-c2nnc(SCc3csc(-c4ccc(Cl)cc4)n3)n2C[C@@H]2CCCO2)cc1 3349866 DTHQCQCCOPBYLM-FQEVSTJZSA-N 487.025 6.332 0 40 JKAB Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(CC(=O)Nc3c(Cl)ccc(C)c3Cl)C2=O)cc1 3352959 SHDLBSQVSVRRRB-UHFFFAOYSA-N 496.394 5.353 0 40 JKAB CC(=O)c1c(C)cc(C)c(COC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)c1C 3363137 JASIVNJQUHJJPT-UHFFFAOYSA-N 469.553 7.230 0 40 JKAB Cc1c(Cl)c(=O)oc2cc(OC(=O)c3cn(-c4ccccc4)nc3-c3ccc(C(C)C)cc3)ccc12 3419710 CIYKCKJEABKPHN-UHFFFAOYSA-N 498.966 6.950 0 40 JKAB CC[C@H](C)N(C(=O)c1cccc(OCc2ccccc2)c1)c1nc(-c2ccc(Cl)cc2)cs1 3434840 DGEUJVPLQRNWNY-IBGZPJMESA-N 477.029 7.488 0 40 JKAB CCc1c(C)sc2nc(SCCOc3ccccc3Cl)n(-c3cccc(C)c3C)c(=O)c12 3447547 WAVPKWLZJOHZBU-UHFFFAOYSA-N 485.074 6.759 0 40 JKAB Cc1ccccc1-n1c(SCCCC(=O)Nc2c(C)cccc2C)nnc1-c1ccncc1 3456043 JWLRGRYYQNQTEN-UHFFFAOYSA-N 457.603 5.766 0 40 JKAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCC)c(OCC)c4)c(=O)n3n2)cc1 3650970 APUGEZQKVVRAFK-MOHJPFBDSA-N 493.629 5.122 0 40 JKAB S=C(NCCCCCCNC(=S)Nc1cccc2ccccc12)Nc1cccc2ccccc12 4017870 AINJKAMEHLZPHE-UHFFFAOYSA-N 486.710 6.826 0 40 JKAB CCOc1cccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c1 4122035 ABVAEEBPYMSWFW-UHFFFAOYSA-N 491.460 5.360 0 40 JKAB C1=NC(c2ccccc2)=CN(C2CCCCCCC2)[C@@]1(c1ccccc1)C1CCCCCCC1 5202747 CZMDNJULRJCFNG-JGCGQSQUSA-N 454.702 8.740 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C2CCCCC2)cc1 6089939 PCTAJEXAQRGOAR-UHFFFAOYSA-N 463.647 6.075 0 40 JKAB Clc1ccccc1CSc1nnc(COc2cccc3ccccc23)n1-c1ccccc1 6474920 BDUHLTSCUPPVGK-UHFFFAOYSA-N 457.986 6.945 0 40 JKAB CCN(CC)CCCN(C(=O)c1ccc(OC)cc1)c1nc(-c2ccc(Cl)cc2)cs1 6511279 SKXQIXPXHWIPMS-UHFFFAOYSA-N 458.027 5.851 0 40 JKAB CCCSc1nnc2c(n1)O[C@H](c1c(F)cccc1Cl)N(C(=O)CC)c1ccccc1-2 8397670 OVOKJRXRIKYOEV-OAQYLSRUSA-N 458.946 5.667 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1nc(C(c2ccccc2)c2ccccc2)oc1N1CCOCC1 8433332 QQQATJDVOXEGBE-UHFFFAOYSA-N 495.000 5.178 0 40 JKAB CSc1nc(SCc2ccccc2Cl)c2sc3nc(C(C)C)c4c(c3c2n1)CCCC4 8770001 KHXOYKKLZAYUQU-UHFFFAOYSA-N 486.131 7.909 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)Cc1csc(SCc2ccc(Cl)cc2)n1 8854502 ZLRPNCKRFCTNKI-UHFFFAOYSA-N 461.996 5.237 0 40 JKAB FC(F)Oc1ccc(-c2cn3nc(-c4ccc(Br)cc4)n4c3c2CCCC4)cc1 8871575 QNWFVGKLODUPRT-UHFFFAOYSA-N 458.306 6.170 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1cccc2ccccc12 8883216 JOGABZYZOXQCRW-MRXNPFEDSA-N 479.005 6.118 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 8900522 QBCIFQWZIAMAGC-UHFFFAOYSA-N 478.939 7.048 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3cccc(Br)c3)c3ccccc32)c1 8927811 JIPKZTIECVUKOD-VWLOTQADSA-N 464.359 5.073 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1 9075974 UHUGKELIDKAISH-WUXMJOGZSA-N 472.169 6.625 0 40 JKAB COc1ccccc1-c1nc2c(c(SCc3ccc(C)cc3)n1)Cc1c(CO)cnc(C)c1O2 9116346 UTFKZRXFZFOWTN-UHFFFAOYSA-N 471.582 5.645 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)n1C 9129059 OFHWRUUVCRHDAW-NRFANRHFSA-N 492.004 5.507 0 40 JKAB COc1ccc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(F)cc2)cc1OC 9253926 FFKRZSLDDZWWHO-UHFFFAOYSA-N 453.853 5.522 0 40 JKAB Clc1ccc2nc(N3N=C(c4cccs4)C[C@@H]3c3ccco3)nc(-c3ccccc3)c2c1 9260844 KHRPFTXXHGHQHD-OAQYLSRUSA-N 456.958 6.960 0 40 JKAB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(Cl)cc1 9305969 LEWCQTAADGYOMH-UHFFFAOYSA-N 461.296 5.539 0 40 JKAB COc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)c1 9315522 KJVXJRFIZGXNJD-OAHLLOKOSA-N 456.999 5.842 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 9319228 GEQAKVQGBSMXMJ-BURNTYAHSA-N 469.368 5.124 0 40 JKAB CC(C)Oc1ccc(CN(CC[C@@H](c2ccc(OC(C)C)cc2)C(C)C)C(=O)c2ccco2)cc1 9334094 OOEIXHAKQIIMOS-MUUNZHRXSA-N 477.645 7.326 0 40 JKAB biogenic COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(-c3ccccc3)cc2)c1 9344010 UBOIZQCBJMGEJQ-UHFFFAOYSA-N 462.505 6.613 0 40 JKAB Cc1cc(=O)c(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)nn1-c1ccccc1C(F)(F)F 9365769 QIUVBNWUAMEXHV-MRXNPFEDSA-N 498.530 5.189 0 40 JKAB COc1ccc(C(=O)Nc2nnc(SCc3ccc(C(F)(F)F)cc3)s2)c(OC)c1 9366688 FBZBVAWOWMOAAU-UHFFFAOYSA-N 455.483 5.119 0 40 JKAB CC(C)(C)c1cc(/C=C(/[C@@H](O)c2ccc(Cl)cc2Cl)n2cncn2)cc(C(C)(C)C)c1O 9458966 RXHBIJQPYMSLDB-PBDXZUMESA-N 474.432 6.617 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2ncnc3sc4c(c23)CC[C@H](C)C4)o1 9465151 GOIXWLBRMXUEAZ-ZDUSSCGKSA-N 475.599 6.122 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 9465316 IEQHIVWHSVVSOP-INIZCTEOSA-N 461.978 5.053 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1 9525791 DAYIUFAGDDDMSE-UHFFFAOYSA-N 482.536 5.573 0 40 JKAB O=C(Nc1ccccc1)N1CCC[C@H](C(=O)N(CCc2cccs2)Cc2cccs2)C1 9664380 JWIFOABTRZRMIB-IBGZPJMESA-N 453.633 5.325 0 40 JKAB CCCCN1C(=O)CC[C@H](C(=O)N[C@@H]2CCSc3ccccc32)[C@@H]1c1ccc(OC)cc1 9712276 JQRIEIGPRHQBJI-FBLLAGFSSA-N 452.620 5.128 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCCOC(C)C)c1C 9751981 WUNLCUKKALRXRT-UHFFFAOYSA-N 479.602 5.305 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1C 9778789 DLSXYJRFUJUKAQ-INIZCTEOSA-N 463.607 5.362 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@@H](C)C(=O)Nc3cccc(C)c3)n2)cc1 9908103 UJFBSHVIQHTRSZ-FQEVSTJZSA-N 467.577 5.723 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)c1 9940481 ICKUVRAGBUVYFU-UHFFFAOYSA-N 484.002 5.093 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccc2c(c1)OCO2 10039391 HORUQAZIFSOISV-UHFFFAOYSA-N 471.694 5.892 0 40 JKAB CCc1cc(=O)oc2c(C)c(OC(=O)C3CCC(CNC(=O)OCc4ccccc4)CC3)ccc12 11867474 KSTHMKCIXLKGGZ-UHFFFAOYSA-N 477.557 5.302 0 40 JKAB biogenic CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccccc2F)cc1 12411004 YGAIOCARCXHEPC-RUZDIDTESA-N 471.488 5.151 0 40 JKAB Cc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1Cl 12526300 KBCSSDZRLINZAK-UHFFFAOYSA-N 483.804 5.937 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)ccc1C 12529096 MCAPXTZQPLUZTH-UHFFFAOYSA-N 482.602 5.119 0 40 JKAB COc1ccccc1NC(=O)c1ccc(N[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1 12554850 AEVIKAGISZITHR-AWEZNQCLSA-N 458.345 5.693 0 40 JKAB C[C@@H]1Sc2ccc(C(=O)NC[C@H](c3ccccc3Cl)c3c[nH]c4ccccc34)cc2NC1=O 13060446 JHKIBUCZKNKAKI-HNAYVOBHSA-N 476.001 5.816 0 40 JKAB Nn1c(SCC(=O)Nc2ccc(SC(F)F)cc2)nnc1-c1ccc(Cl)cc1Cl 13074727 SGMVIIVAAMYRGU-UHFFFAOYSA-N 476.361 5.011 0 40 JKAB C[C@@H](Sc1nnc(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)s1)C(=O)c1ccc2c(c1)CCC2 13096992 UAIHVIZYXPTWDP-HZPDHXFCSA-N 494.707 6.243 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)Sc1ncnc3sc4c(c13)CCC4)oc1ccccc12 13098664 MRVXXOJQLORFPL-ZDUSSCGKSA-N 475.595 6.207 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)nc3sc4c(c3c2=O)CCC4)c(C)c1 13138333 UGDJOQPIYHCYRR-IAGOWNOFSA-N 481.687 5.149 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)nc2ccccc21 13367108 UWPMUXPNBWKGGN-LJQANCHMSA-N 475.976 5.606 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13495805 IMUXJKBHOHLQRV-SANMLTNESA-N 484.648 5.524 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13497585 BBUIZQSWPKKWMH-VWLOTQADSA-N 464.587 5.228 0 40 JKAB COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)c1 13497820 YXFKZYXQXPCCGQ-VWLOTQADSA-N 498.670 5.198 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13498155 ZSCPBRDRRGFGLP-AREMUKBSSA-N 480.605 5.267 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)c1cccc(Cl)c1 13498355 GIDGPZWHGOSYOD-XMMPIXPASA-N 453.007 5.777 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500911 IXIJQYDBHKYJQF-QHCPKHFHSA-N 462.598 5.105 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(Cl)cc2)c1 13502255 MIVIFOZVVRXWQS-RUZDIDTESA-N 477.992 5.581 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CCCCC2)cs1)c1ccc2ccccc2c1 13565792 HGYZOYZZFZPMPH-UHFFFAOYSA-N 481.621 6.685 0 40 JKAB Cc1nc2sc(C(=O)Nc3ccccc3)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1 13578926 BKANQLYOIFDJOC-UHFFFAOYSA-N 494.414 5.936 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1 14270516 WFECHUGBDNCPAR-LFIBNONCSA-N 471.651 6.291 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)oc2c1 14270726 PRHUJBPYGRNJIO-UHFFFAOYSA-N 459.527 5.010 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(CC)cc4)nc3cc2C)cc1 14275773 RZMCRIWNEFOJDK-UHFFFAOYSA-N 487.629 5.597 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1 14276545 FRJAZINHHXVFCX-MRXNPFEDSA-N 487.691 5.160 0 40 JKAB O=C1N[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C\C=C\c1ccccc1 14904585 AEHNHTXORWNAEI-KSYXPCBZSA-N 451.551 5.302 0 40 JKAB C[C@@]1(C(=O)c2ccc(F)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)Oc1ccc(Br)cc1 14944498 FOCHYBGYINZYKW-OPXMRZJTSA-N 495.300 5.086 0 40 JKAB O=C(c1ccco1)N1CCN(c2ccc3cccc(OCc4ccc(C(F)(F)F)cc4)c3n2)CC1 15390725 HAHYGPDOAOUALH-UHFFFAOYSA-N 481.474 5.388 0 40 JKAB COc1ccc(OC)c(N2CC(=O)N(c3ccc(C)cc3C)[C@H](c3ccc(C(C)C)cc3)C2=O)c1 15412701 WVRHIAJCJLPOST-MUUNZHRXSA-N 472.585 5.565 0 40 JKAB COC(=O)c1nc(Oc2nc(C(=O)OC)c(-c3ccccc3)s2)sc1-c1ccccc1 16189912 UPQCVKOWRGBJEO-UHFFFAOYSA-N 452.513 5.299 0 40 JKAB COc1ccc2nc(Cl)c([C@@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)cc2c1 16227769 RIZDMEBNQHDNCB-NRFANRHFSA-N 467.934 5.030 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)cc3O)nc2c1 16268776 WTFHQOKSFTUKER-UHFFFAOYSA-N 489.597 5.979 0 40 JKAB CCc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 16903540 XMTVSOCNKKINNG-NZQKXSOJSA-N 490.003 5.213 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2c[nH]c3ccccc23)cc1 16994074 PNSRCJJUZVBNQL-UHFFFAOYSA-N 497.624 6.080 0 40 JKAB C[C@@H](c1cc(Cl)ccc1Sc1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2)CC1 19801820 CTMMBWNZQQRDPB-KRWDZBQOSA-N 477.888 7.681 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)NCCSCc2c(Cl)cccc2Cl)cc1OC 20049872 DVNIGHAIZRWSGN-ZDUSSCGKSA-N 460.448 5.541 0 40 JKAB Clc1ccc([C@H](c2nnnn2C2CCCCC2)N(Cc2ccccc2)Cc2cccnc2)cc1 20098684 AZCFLUFAGSHHQQ-AREMUKBSSA-N 473.024 6.019 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)N(Cc1ccccc1)c1ccccc1 20522398 XSBTWHSAOVKNAU-UHFFFAOYSA-N 485.556 6.549 0 40 JKAB C[C@@H](c1ccccc1)n1c(SCc2nc(-c3ccc(F)cc3)no2)nc2ccccc2c1=O 21108255 MHYHUZUNUDIDEB-INIZCTEOSA-N 458.518 5.487 0 40 JKAB Cc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 21150364 MVRXCIDNQVCBNO-UHFFFAOYSA-N 485.941 5.699 0 40 JKAB COc1ccc(C)cc1N(CC(=O)N[C@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 22431753 ZYZUZXUHMYWTMH-RUZDIDTESA-N 494.657 5.411 0 40 JKAB COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H](N(C(=O)C(F)(F)F)c3ccc(C)cc3)C[C@@H]2C)cc1 22756072 UQQRIRADBSPUQZ-DFBJGRDBSA-N 496.529 6.388 0 40 JKAB CC1CCN([C@@H](c2ccc(Br)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852072 ADYYPZITQFBXQK-KRWDZBQOSA-N 473.396 5.340 0 40 JKAB COc1ccc(NC(=O)c2c(-c3ccccc3)c3c4n(c(-c5ccc(F)cc5)cn24)CCCC3)cc1 27299661 AVBHXJZGLGTJAM-UHFFFAOYSA-N 479.555 6.811 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nnc2-c2ccncc2)c1 27753110 MIKDBYXYUODXKA-UHFFFAOYSA-N 457.603 5.480 0 40 JKAB Cc1ccccc1Cn1c([C@H]2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21 27792790 BWCKDOLBBASVPQ-IBGZPJMESA-N 460.375 5.676 0 40 JKAB O=C(Cc1ccc(Br)cc1)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1 29706567 LZTHLQDAPYFTFS-UHFFFAOYSA-N 459.775 5.269 0 40 JKAB CC[C@@H]1CCc2c(c(-c3ccc(Br)cc3)nc3c(-c4ccc(Cl)cc4)cnn23)C1 35325646 JENICYLXYXAHJE-OAHLLOKOSA-N 466.810 6.994 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2cc(Cl)sc2Cl)o1 35586455 FJRBKIDZORZWPW-UHFFFAOYSA-N 455.710 5.974 0 40 JKAB CN1C(=O)[C@@]2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)c2cc(Cl)ccc21 36367233 BADWOAOLXORSSS-QFIPXVFZSA-N 473.337 5.025 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 38755147 SPBYPUQPBSSRHQ-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB CN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)N1CCC(CCc2ccccc2)CC1 40149065 RWTUFRZDFHLRDN-UHFFFAOYSA-N 495.417 5.804 0 40 JKAB Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)nnc2c(-c3cccc(Cl)c3)c(C(C)C)nn12 40385072 AIHHLNKREWSVJF-UHFFFAOYSA-N 473.886 6.148 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 57316846 JTFTVACMTHVQQI-UHFFFAOYSA-N 471.601 5.213 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)c1nc(C2CC2)no1 62613358 IGTFGCNUHLQMKI-HNNXBMFYSA-N 496.434 6.064 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C(C)C)c1 64986909 BBLSWBADRXQUNW-UHFFFAOYSA-N 452.580 5.035 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)NCCc1ccc(Cl)cc1 67216606 JWNFTPVKLMIWDK-UHFFFAOYSA-N 490.437 5.205 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)c1 67217530 SMTDCTUBVLHZRV-UHFFFAOYSA-N 473.670 5.215 0 40 JKAB O=C(NC[C@@H]1CCCO1)[C@H](Sc1ncc(-c2ccccc2)n1-c1ccccc1)c1ccccc1 80338768 LBWGKURCGJVFJO-AZGAKELHSA-N 469.610 5.668 0 40 JKAB CC(C)c1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nc(C(F)(F)F)nn32)cc1 101070038 NMKWFEOGPGGKEN-SFHVURJKSA-N 463.301 6.239 0 40 JKAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 102736444 LSOWSSNQULASJV-XPWALMASSA-N 499.350 5.062 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)Nc3cc(C)ccc3C)C2=O)cc1 102832887 ZGOJUMOKIASGAH-VWLOTQADSA-N 471.626 5.185 0 40 JKAB CCOCc1ccc2oc(-c3ccc(N4CCN(c5ccccc5)CC4)cc3)c(O)c(=O)c2c1 103783681 AMTXMIDJMXEBRU-UHFFFAOYSA-N 456.542 5.029 0 40 JKAB Fc1ccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1Cl 106980102 WRFNNUBUDUJMKD-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)c1ccc(Br)cc1 107670113 CUMBSFXIROOFEO-UHFFFAOYSA-N 488.451 6.046 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)NCc1ccc(Cl)cc1Cl 107704665 JRXBVYQXHFGHNC-UHFFFAOYSA-N 499.803 5.143 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 110498590 TXLBSHCMIHEEIS-FJCQKLNQSA-N 459.011 5.095 0 40 JKAB Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](c5ccccc5)CC[C@H]4C3=O)c2)c(C)c1 138991166 DZUUQLJEPQSGLU-SDUSCBPUSA-N 453.538 5.596 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(Cl)cc1 222535007 XELBNKDAWMPFDD-DVECYGJZSA-N 475.029 5.230 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2ccc(C)cc2)cc1 222763176 JRCYBQZKUCTMHA-UHFFFAOYSA-N 488.609 5.059 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223065935 PDOMJBVPMAWJPK-MHZLTWQESA-N 494.632 5.552 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(C)cc1 223148139 WIHXXMDILABPDZ-OALUTQOASA-N 491.495 5.572 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2ccc(C)c(C)c2)cc1 223163720 VNYQLLTZWPMKOI-QFIPXVFZSA-N 476.642 5.173 0 40 JKAB Cc1cccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(=O)(=O)c2ccc(Cl)cc2)c1 223216345 QQBORVHTNLQWJO-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1 223408897 HVTBYOCDSFDPKV-RBUKOAKNSA-N 460.422 5.087 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 223512780 BVTCNXOVDUEJDG-LJQANCHMSA-N 451.032 5.176 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 223582820 HMOBYLKPTKUFCU-NRFANRHFSA-N 465.421 5.403 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223673487 LRTDNMZBWZLDJO-NRFANRHFSA-N 465.421 5.267 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C 223710023 LQEPCXBTYWTWBZ-GJZUVCINSA-N 476.592 5.068 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 223752620 KMRTVEROOGXYQE-BJKOFHAPSA-N 460.990 5.711 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 223910144 GOSOPXOENPBQTJ-MRXNPFEDSA-N 451.394 5.049 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223914398 ZYUCODCGUFOHEW-CLJLJLNGSA-N 489.044 6.547 0 40 JKAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N2C[C@@H](C)C[C@@H](C)C2)c(Cl)c1 224146760 LAPQQLNWXYRLIQ-LGFOELQLSA-N 494.108 6.216 0 40 JKAB COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1COc1ccc(-c2ccccc2)cc1 224219107 ADYURPBADBLQQU-UHFFFAOYSA-N 453.494 5.922 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1C 224242409 PZMVBJFEZIDKAY-AREMUKBSSA-N 493.047 5.502 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 224242988 XPEINUYUAJEZEL-VWLOTQADSA-N 466.984 5.188 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)N[C@H](c1ccccc1)c1ccccc1C 224249503 KEHQYJJIFUGDDU-MIKFSWKUSA-N 450.538 5.573 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1 224273118 HQJJIRCYJMFUPR-AREMUKBSSA-N 450.623 5.363 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)c1C 224348839 YSKDVMXKXYNRBW-GOSISDBHSA-N 465.421 5.179 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Br)s2)N1c1ccc(Cl)cc1 224453862 IPDDRBJMGBGZKZ-IAGOWNOFSA-N 450.814 5.736 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)n1-c1cccnc1 224490422 HZJOGECULNQYFG-PKTZIBPZSA-N 490.430 5.515 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccc(C)c(C)c1 224620437 FLPQCIAPYSSFTQ-UHFFFAOYSA-N 454.364 6.296 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 224706757 FUXZIVLKKHWRGU-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3C(C)C)cc2)cc1 224711903 HDZOWUOYKLILDL-SVBPBHIXSA-N 468.626 6.742 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224841200 HFJHVKVLCLLYFI-MHZLTWQESA-N 488.603 5.212 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)cc1Cl 224952178 BHUMBWLMHNCKDL-XZOQPEGZSA-N 453.011 5.674 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 224975852 YXAWIKHATRZWSD-MUUNZHRXSA-N 498.598 5.522 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C1CCCC1 225025832 IOPCMNOTCBJGCJ-FCHUYYIVSA-N 456.036 6.394 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225125252 PIMAKTQWFUGGDB-MUUNZHRXSA-N 488.603 5.076 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(Cc3ccncc3)cc2)c1 225176435 JZIQDWNDIBLKQD-BWAHOGKJSA-N 453.567 5.452 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 225187686 KVPUOHMZXSQGMI-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccc(C)cc1 225233709 AREFFVYPBZOFKN-IBGZPJMESA-N 491.495 5.573 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 225460828 ZMUOAOXIHPHYIH-SANMLTNESA-N 497.466 6.092 0 40 JKAB CCCCCn1c(SCc2nc(-c3cccc(Br)c3)no2)nc2ccccc2c1=O 225532250 IGPDPQPXWIYIJG-UHFFFAOYSA-N 485.407 5.692 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)cc1 225653931 LBCWFPIXZDSMQN-NDEPHWFRSA-N 472.629 5.103 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225742769 YSZQBZUQALDNPQ-NDEPHWFRSA-N 456.630 5.258 0 40 JKAB C[C@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225790127 QSEQWOHCYDJGEM-KRGUIMPISA-N 488.600 5.226 0 40 JKAB Cc1ccc(CC(C(=O)Nc2ccc(OC3CSC3)cc2)(c2ccccc2)c2ccccc2)cc1 225937776 JAUGKZJCYIJLPD-UHFFFAOYSA-N 479.645 6.657 0 40 JKAB Brc1ccc(I)cc1-c1nc2cc(-n3cccc3)ccc2o1 226248697 KEDZOXRZOOZKCB-UHFFFAOYSA-N 465.088 5.653 0 40 JKAB O=S(=O)(Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1cc(Cl)ccc1Cl 226855670 ZXPHLNGWDLPOSI-UHFFFAOYSA-N 463.169 6.893 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@@H](c2ccc(C(C)C)oc2=O)[C@@]1(C)CC3 256630728 HDMYAZKAEKOUTB-UQHGUQLLSA-N 494.716 7.912 0 40 JKAB COc1ccccc1[C@@H]1CN(Cc2ccc(-c3ccccc3C)cc2)C[C@]12CCCCC(=O)N2 257260931 LFCFEUCCFKHGDC-BHBYDHKZSA-N 454.614 5.699 0 40 JKAB Cc1ncsc1-c1ccc(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(F)c4)o3)C2)cn1 257268912 MNTPBAYAAJLNSA-IBGZPJMESA-N 462.550 5.251 0 40 JKAB O=C(O)c1cnc([C@@H]2CCCCN2Cc2cccc(Cl)c2)nc1CCc1ccc(F)cc1 257276807 NVEWWKMDVCFMKH-QHCPKHFHSA-N 453.945 5.480 0 40 JKAB COc1ccccc1-c1ccc(CN2C[C@@H](c3ccccc3OC)[C@@]3(CCCCC(=O)N3)C2)cc1 257284173 PBMURALFDHLHKD-FREGXXQWSA-N 470.613 5.399 0 40 JKAB CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(F)c2)n(CCc2ccccc2)n1 257322459 WGBRBRDUPDUUDH-UHFFFAOYSA-N 458.533 6.476 0 40 JKAB CC[C@H](NC(=O)[C@H](CC)N(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260939040 QCZWSBHFFRFILQ-GOTSBHOMSA-N 477.070 5.339 0 40 JKAB CCN(C(=O)CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)c1ccccc1 408546733 OGKJZYODRQUGPV-UHFFFAOYSA-N 451.901 5.961 0 40 JKAB Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1Cl 408547810 NFJRCRDXEOFLJU-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2)c(C)c1 408556030 BWNDYNWXEHCNBM-MRXNPFEDSA-N 488.959 5.323 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2Cl)c1 408602062 CDNKDXCRCNXFIB-UHFFFAOYSA-N 491.012 5.969 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)ccc1NC(=O)c1ccc(Cl)cc1 408622208 MUZFBWBKDQZHQH-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccccc2F)c(Br)c1)Sc1nc2ccccc2[nH]1 408635255 YQDDBQLXNXMGFY-MTJSOVHGSA-N 499.361 6.261 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3)cc2)c1C 408640516 JDVIFUNUNHHHGG-KRWDZBQOSA-N 469.368 6.394 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)cc1 408644101 DOUGPNWVBGJARL-UHFFFAOYSA-N 497.016 6.090 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cccc(Cl)c3C)cc2)cc1 408647679 UKCCFLCKBBGVEY-UHFFFAOYSA-N 496.947 5.350 0 40 JKAB Cc1ccc(C(=O)C[C@@H](C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408688693 WTHTXJFAHRXURW-QHCPKHFHSA-N 485.399 5.364 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(F)cc3)n2)cc1 408694544 KFALXMYBGUVMOR-UHFFFAOYSA-N 481.325 5.487 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(F)cc2)cc1 408696314 ZQRMSWFWZHGMLQ-UHFFFAOYSA-N 457.292 5.641 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3c(C)cccc3Cl)nn2-c2ccc(Br)cc2)c1 408699111 UTUDVWUFVQMDMA-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4cccc(F)c4)c(OC)c3)S2)cc1 408775567 IRYUAWSGBIMPKT-RISWYLRJSA-N 464.562 5.575 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1Br 408928617 FOFZUECEERJOHF-YBFXNURJSA-N 489.391 5.140 0 40 JKAB Cc1ccc(SCCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 409026058 DZJMQSHYYMMNKI-UHFFFAOYSA-N 482.671 5.024 0 40 JKAB Cc1cccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c1 409230513 YZTYXIVGXOTBOH-DEDYPNTBSA-N 451.935 5.114 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cccc(OC(F)F)c1)c1cn(CC(C)C)c3cccc(c13)N2 524733229 AGLCSPFHYXJHNF-QFIPXVFZSA-N 465.500 5.099 0 40 JKAB Cc1c(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4ccccc4F)C[C@H]3C(C)C)c2)cnn1C 585292480 NHGLNUHILZMFEZ-XAXKJMDRSA-N 465.569 5.403 0 40 JKAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)NC1CCN(C(=O)CCc2ccccc2)CC1 613951556 XRMHSJAIJUOCKH-UHFFFAOYSA-N 498.048 5.038 0 40 JKAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cccc(C)c3C)CC2)C1=O 643554355 HFZLXWXACUCIJN-UHFFFAOYSA-N 462.634 5.180 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2ccc(OC)cc2)Cc2cc(-c3cncnc3)ccc21 643563536 ZFLYROSYQUJGRX-UHFFFAOYSA-N 488.632 5.098 0 40 JKAB CCOC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N(C(C)=O)C(C)=O 848201 VTDATYUSHSHXAQ-UHFFFAOYSA-N 458.539 5.706 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccccc1C(F)(F)F 853497 VNGPOWUDJDIAEQ-UHFFFAOYSA-N 458.259 5.249 0 40 JKAB COc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 875260 JLIUDOQTUVQZTK-UHFFFAOYSA-N 461.562 5.383 0 40 JKAB Cc1cccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 891329 AAEVRCKKPBCXEM-UHFFFAOYSA-N 489.572 5.146 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2 922420 VWFWOKSHKNIAQY-DEOSSOPVSA-N 482.627 5.304 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(F)c(Cl)c1 1332018 JBIDKSTXWQFMAY-HSZRJFAPSA-N 496.876 5.574 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCCC3)Cc3cccs3)cc12 1339739 HKWWNGVXGPQZHQ-UHFFFAOYSA-N 492.670 5.548 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccccc1Cl)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1371101 PJFVTIVWVZNCRZ-UHFFFAOYSA-N 475.976 6.041 0 40 JKAB Brc1ccc(-c2nc3sc(-c4ccc5c(c4)OCO5)nn3c2Br)cc1 1608145 LCVXIURJOWBSGK-UHFFFAOYSA-N 479.153 5.379 0 40 JKAB COc1cc2c(c(OC)c1OC)-c1ccc(SCc3ccccc3)c(=O)cc1[C@H](NC(C)=O)CC2 1731700 GBYSTLGOMHZCPZ-JOCHJYFZSA-N 491.609 5.155 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COC(=O)/C=C/c1ccc(OC)cc1 1779025 QSSYHLGUMGKALD-NTEUORMPSA-N 479.554 5.104 0 40 JKAB COc1ccc(-c2cc(C(=O)NC(c3ccccc3)c3ccccc3)c3ccccc3n2)cc1OC 2086483 WAQSTZGXCJMOBI-UHFFFAOYSA-N 474.560 6.438 0 40 JKAB O=C1c2ccccc2N[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1C1CCCCC1 2190424 PNBATQOHHZIDRN-MUUNZHRXSA-N 471.988 5.940 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2247367 VWLGMJLMAOUICS-UHFFFAOYSA-N 459.615 5.419 0 40 JKAB Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1 2295556 DUMVHPGEQDAZNT-UHFFFAOYSA-N 498.648 6.405 0 40 JKAB CC(C)c1nc2sc3c(SCc4ccc(Cl)c(Cl)c4)ncnc3c2c2c1CCCC2 2298589 KIRXOQYKQZPMAV-UHFFFAOYSA-N 474.482 7.841 0 40 JKAB CCc1ccc(-n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 2404267 RJRXMHYBVRVTJH-LJQANCHMSA-N 463.585 5.469 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccc(Cl)cc2)c1 2444436 TYNUMEFIWAHUNO-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 2452453 BKBUMIWZMZBLBY-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2-c2ccc(Cl)cc2)c1 2452927 VPTLXFGXRGWCDX-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(SCCC(=O)OC)c2c1C 2633903 GBKKJLCJJSTXFO-UHFFFAOYSA-N 462.618 5.124 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)NCC3(N4CCCCC4)CCCCC3)cc12 2643632 ZHMTVOMDYURWHA-UHFFFAOYSA-N 471.070 5.967 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)c3ccccc3n2)cc1 2737620 YOHNVQKDNAIEBV-UHFFFAOYSA-N 485.612 7.993 0 40 JKAB O=c1c2cc(N3CCCCC3)ccc2nc(SCc2cccc(Cl)c2)n1Cc1ccccc1 2974105 CTIFSSUXUIQLNG-UHFFFAOYSA-N 476.045 6.381 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4)cc3N2)cc1 3010941 AYJUKOLVNGUETQ-SJLPKXTDSA-N 450.848 5.458 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)c(Cl)c4)cc3N2)cc1 3011535 SKMPMXALFJUSFZ-MJGOQNOKSA-N 464.875 5.766 0 40 JKAB COc1ccc(C(NC(=O)COc2ccc3ccccc3c2)c2ccc(OC)c(OC)c2)cc1OC 3184003 PQBDNHHALRUUCV-UHFFFAOYSA-N 487.552 5.159 0 40 JKAB O=C(NCCNc1cccc2ccccc12)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3195449 FPNTTZGLNGVJRL-UHFFFAOYSA-N 466.972 6.188 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N3CCCc4ccccc43)nnc2-c2cccc(Cl)c2)c1 3259804 JWQWHXUOSCRSFO-UHFFFAOYSA-N 489.044 6.276 0 40 JKAB O=C(O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc(F)cc1F 3284265 SURXGIPZDHOZGO-LJQANCHMSA-N 469.793 6.174 0 40 JKAB Cc1ccc(-c2csc(NC(=O)COC(=O)CCCOc3ccc(Cl)cc3C)n2)cc1 3293674 FBLDBXAJHOVKAT-UHFFFAOYSA-N 458.967 5.421 0 40 JKAB C[C@@H](OC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(Cl)cc1Cl 3296217 CSGITHYMOGHKJM-CYBMUJFWSA-N 482.285 6.863 0 40 JKAB COc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nnc2-c2ccc(Cl)cc2)cc1 3305379 GDWJGCKEIRZFQZ-UHFFFAOYSA-N 464.034 7.186 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1ccc(F)cc1 3320187 YRWJQKBXYOJDEW-UHFFFAOYSA-N 464.290 5.843 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1cccnc1 3357147 SDZBTKPIMDSVNP-INIZCTEOSA-N 498.439 5.914 0 40 JKAB CCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cn2)ccc1OCc1ccccc1 3362522 CXYLESPRTWMQPV-MDNBWPLSSA-N 480.948 5.296 0 40 JKAB C[C@H](OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C(=O)N1CCc2ccccc2C1 3365383 ORLRSYCPEUCXPF-INIZCTEOSA-N 476.985 5.747 0 40 JKAB CCOc1ccc(C2=N/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)C(=O)O2)cc1 3373323 UIAGEIGRZAOVMX-HYARGMPZSA-N 463.917 5.671 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 3410586 ABHQDMXISZGVME-ZWKOTPCHSA-N 484.581 5.121 0 40 JKAB Cc1occc1-c1nnc(S[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)n1-c1ccccc1 3432440 SZQKQZAPXLNIND-QFIPXVFZSA-N 490.560 5.288 0 40 JKAB CCOc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(Cl)cc2F)cc1OCC 3433429 UFINIYRDOOEYNN-UHFFFAOYSA-N 499.922 5.303 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1OC 3643650 LWWQBURBFRDYSF-JOCHJYFZSA-N 491.569 5.280 0 40 JKAB CCCCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 3655671 CNDRDIHAYFLHLD-VWLOTQADSA-N 462.590 5.086 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2nc(-c3ccccc3)cs2)cc1 6280199 WFCQZZKGPHGVTH-UHFFFAOYSA-N 497.649 6.021 0 40 JKAB CCCCCCOc1ccc(-c2ccc(-c3noc(C4CCC(CCCC)CC4)n3)cc2)cc1 6472066 DNANETBUHPXGDT-UHFFFAOYSA-N 460.662 8.827 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(SCc4ccc(Br)cc4)nc(N)c23)C1 8432456 ONNTWRCGNQPMGD-CYBMUJFWSA-N 462.482 6.479 0 40 JKAB CC[C@@H](C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 8454409 DXNDXOMPUMQFGM-OASPWFOLSA-N 479.728 5.488 0 40 JKAB Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccc(Br)cc3)c2c1C 8694054 XVONCLBBPYXJHJ-UHFFFAOYSA-N 470.417 6.474 0 40 JKAB Clc1ccc(-c2csc3ncnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c23)cc1 8764047 FBNVRFKXUDLODU-UHFFFAOYSA-N 464.978 5.063 0 40 JKAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 8776376 FSLSTXLVJADTNG-UHFFFAOYSA-N 466.975 5.187 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)c2sc3cc(C)ccc3c2Cl)cc1OCCC 8867919 CQAXZGBSOXTVNO-UHFFFAOYSA-N 485.993 6.743 0 40 JKAB CCOc1ccc(-c2cc(OC(=O)COc3ccc(Cl)cc3)cc3sc(=O)oc23)cc1 8869331 KFOLXMGBKIYTSK-UHFFFAOYSA-N 456.903 5.558 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)c3)nn12 8901283 VSWHNZMDPJALRO-UHFFFAOYSA-N 498.395 6.543 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc4c(c3)CCCC4)c3cc(Cl)ccc32)cc1 8922663 YGVZRESXOVQYPI-MUUNZHRXSA-N 459.973 5.535 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(C)ccc3N12 9015891 DXFZWQNVFLFBHW-YIPGRGJBSA-N 482.967 5.211 0 40 JKAB COc1ccc(OC)c(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)c1 9101915 FGFUYCAQWMCMAZ-UHFFFAOYSA-N 479.483 5.058 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(OCc3ccccc3C)cc2O)cc1OC 9130740 MLQRAYCBLFTTQZ-UHFFFAOYSA-N 484.474 6.373 0 40 JKAB Cc1c(CCC(=O)NCc2cccc(Cl)c2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 9199015 ZWWKXVDMOXBROG-UHFFFAOYSA-N 451.950 6.048 0 40 JKAB C[C@H]1CCc2c(sc3nc([C@H](C)N4CCC(c5nc6ccccc6s5)CC4)[nH]c(=O)c23)C1 9222186 NMCLCLWUVWXDEA-GJZGRUSLSA-N 464.660 5.660 0 40 JKAB Cc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccccn5)nc4c32)cc1 9232526 LAAKZUVSXMSSGR-QHCPKHFHSA-N 471.524 5.275 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3nnc(-c4ccccc4C)o3)n2)cc1 9255320 OUNKWUFPGCIGCL-OAHLLOKOSA-N 450.589 5.850 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cc4ccccc4)cc3)s2)c(C)c1 9365227 PVBBKELLIYIDIL-UHFFFAOYSA-N 488.638 5.729 0 40 JKAB CCc1cccc(C)c1-n1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1S[C@H](C)CC 9390974 UMDGNDUWZAVRCW-FVFHPELPSA-N 466.695 5.861 0 40 JKAB CCn1cc(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(F)cc2)c2ccccc21 9391782 LDZWZVMBBVSHGE-AREMUKBSSA-N 487.600 6.279 0 40 JKAB Cc1ccc(C)c(Cn2cc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c3ccccc32)c1 9394421 AOTZKJSOPYKGGD-UHFFFAOYSA-N 484.543 6.936 0 40 JKAB CCCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)c1 9409004 MKOHUVIYFQUPLP-SANMLTNESA-N 457.530 5.690 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)c(Cl)c1 9479256 KQWXOBSQMOZXHI-UHFFFAOYSA-N 470.957 5.727 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c1 9494381 RIDDLOIJUNXZKV-HXUWFJFHSA-N 465.550 5.145 0 40 JKAB C[C@H]1CN(C(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)nc4ccccc34)o2)C[C@H](C)O1 9547054 UNLCMWOVIXWCMK-HOTGVXAUSA-N 495.004 5.333 0 40 JKAB CC[C@@](C)(NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)NC1CCCCC1 9834896 ALWAFTWIRYEGQW-MUUNZHRXSA-N 458.687 5.654 0 40 JKAB CCOc1ccc(C(=O)c2cnc3ccc(OC)cc3c2S(=O)(=O)c2ccc(CC)cc2)cc1 9847467 RLTMXRFFOJGRJC-UHFFFAOYSA-N 475.566 5.268 0 40 JKAB CCN(CC)C(=O)CSc1nc(-c2ccccc2)nc2c1Cc1c(ccc3ccccc13)O2 9859456 YBHTWWXKYVWBAN-UHFFFAOYSA-N 455.583 5.954 0 40 JKAB COCCn1c(SCC(=O)N(Cc2ccco2)C2=CCCCC2)nnc1-c1ccc(Cl)cc1 9872701 KDPMTLDKCBGOLI-UHFFFAOYSA-N 487.025 5.417 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(OCc3ccccc3F)cc2)n2ncnc2N1 9907049 SUVLHKZAHAWYPW-RUZDIDTESA-N 469.520 5.232 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(OCc3ccccc3C)cc2)n2ncnc2N1 9908211 HKZGGKMHIDCLMM-SANMLTNESA-N 465.557 5.402 0 40 JKAB FC(F)(F)c1cccc(-c2nnn3c2nc(NCc2ccc(Cl)cc2Cl)c2ccccc23)c1 9969435 RXHVACKMBWJTQF-UHFFFAOYSA-N 488.300 6.882 0 40 JKAB O=C(CCCc1ccccc1)Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccccc12 10246129 FFHGNGZUPGTFDT-UHFFFAOYSA-N 450.897 6.439 0 40 JKAB O=C(c1ccc(Br)o1)N1N=C(c2cccs2)C[C@H]1c1ccc(Br)cc1 11852695 UTMGSICSRHRPNP-AWEZNQCLSA-N 480.181 5.858 0 40 JKAB Brc1ccc2nc(-c3ccccc3)cc(-c3nn4c(-c5ccccc5)nnc4s3)c2c1 12273743 VYEDZDDTNMYDMI-UHFFFAOYSA-N 484.382 6.498 0 40 JKAB Cc1cc(NC(=O)c2cccc(Br)c2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1 12442330 MOYAFCYYZXEREH-UHFFFAOYSA-N 483.347 5.048 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1 12445935 ZWZKCSHUJZMCMB-UHFFFAOYSA-N 473.488 6.224 0 40 JKAB CCc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 12475245 LVKRZQPPVQOVIW-SSEXGKCCSA-N 494.639 5.891 0 40 JKAB Cc1cc(C)c2nc(Cl)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc3)cc2c1 12493828 HHXDBDXZHNKIAW-UHFFFAOYSA-N 458.945 6.076 0 40 JKAB CCOc1c(Br)cc(C(=O)N[C@H](c2ccccc2)c2ccc3nc[nH]c3c2)cc1OC 12540540 WIOBEDNTZMDTEH-JOCHJYFZSA-N 480.362 5.252 0 40 JKAB O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cc2c(s1)CCC2 12583298 SWKBFVDQDNPMQX-UHFFFAOYSA-N 467.399 5.597 0 40 JKAB O=C(Cc1csc(-c2cccc(Br)c2)n1)Nc1cccc(Cl)c1N1CCOCC1 12590615 JXTOVDHBAKKOOG-UHFFFAOYSA-N 492.826 5.244 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](c2ccccc2)c2ccc(Cl)cc2)ccc1Cl 12595069 NOTYUGIFGWWWEG-HSZRJFAPSA-N 492.424 5.970 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1c(F)c(F)c(F)c(F)c1F 12623518 MNOPEGWDBPGTGB-UHFFFAOYSA-N 488.441 5.632 0 40 JKAB COc1ccc(CN2CCN(c3ncnc4sc(-c5ccccc5)c(C)c34)CC2)c(OC)c1OC 12698420 NKVASCKEUKXQCF-UHFFFAOYSA-N 490.629 5.015 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(Br)c2)c1 12794474 NHYZZZXYJDFDTA-UHFFFAOYSA-N 479.783 5.180 0 40 JKAB Cc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)c2c3c(sc2n1)C[C@@H](C)CC3 13065313 WHWXEWBOUOCFLE-NSHDSACASA-N 451.539 5.874 0 40 JKAB Fc1ccc(C(CCCSc2nnc(-c3ccc4c(c3)OCO4)o2)c2ccc(F)cc2)cc1 13074927 KBEWLWOSTCWRLU-UHFFFAOYSA-N 466.509 6.448 0 40 JKAB CCCOP(=O)(OCCC)[C@@H](NC(=O)COc1cccc2ccccc12)c1ccccc1 13303896 JMJKVXVSIUDALS-RUZDIDTESA-N 455.491 6.080 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13498182 OBLQOUNGBJGTPM-VWLOTQADSA-N 466.578 5.272 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1)N(C(=O)Cc1cccs1)c1cccc(Cl)c1 13498356 GIDGPZWHGOSYOD-DEOSSOPVSA-N 453.007 5.777 0 40 JKAB CCCCOc1ccc(C(=O)N/C(=C/c2ccc(OC(C)C)cc2)C(=O)NCc2ccccc2)cc1 13510083 APFHUUCVIJTHFX-VFCFBJKWSA-N 486.612 5.740 0 40 JKAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)N[C@@H](C)c4ccccc4)ccc3c2=O)cc1 13682019 ZBPKGDWSNQZOLG-KRWDZBQOSA-N 459.498 5.159 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(Oc4cccc(C)c4)cc3)c3cc(C)ccc3n2)cc1 13857812 CRHBSEYNBHTMMA-UHFFFAOYSA-N 458.561 7.872 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)COc3ccccc3-c3ccccc3)cc2)cc1 14077451 VBWPEKIZWWVUCR-UHFFFAOYSA-N 452.510 5.632 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 14129158 MTERNYGEEQFUMT-MHZLTWQESA-N 480.543 5.259 0 40 JKAB CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)[nH]c(=O)c12 14241419 HBUKRQXMSUMAHO-AWEZNQCLSA-N 495.674 5.415 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1cc(Cl)ccc1Cl 14271369 FYRNXWAFJBYDOM-UHFFFAOYSA-N 469.349 5.894 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)COc3ccc(C)c(C)c3)CC2)cc1 14291263 YLDLGOUPSGUGHL-UHFFFAOYSA-N 492.019 5.245 0 40 JKAB Cc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2Cl)c(C)c1 14426563 RUTNZYJNXREELN-UHFFFAOYSA-N 469.006 5.265 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c3cnn(C(C)C)c3n2)c(C)s1 14806517 WDGIXBDDRQRTMB-UHFFFAOYSA-N 468.604 5.013 0 40 JKAB CCc1ccc([C@@H]2Oc3nc(SC)nnc3-c3cc(Br)ccc3N2C(C)=O)cc1 15016693 PUCDQBCSQZQQTC-FQEVSTJZSA-N 471.380 5.030 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2cc(C)ccc2C)cc1 16309857 PEFZIGXBVAFPJJ-UHFFFAOYSA-N 458.583 5.599 0 40 JKAB CCOC(=O)c1c(NC(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)sc2c1CCCC2 16683083 GOLIBPQQSOSVTB-UHFFFAOYSA-N 473.982 5.468 0 40 JKAB CCc1ccc(C(=O)Cn2nc(-c3ccc(Br)cc3)n(-c3ccccc3)c2=S)cc1 16769228 LXAAAPXTGNVFSU-UHFFFAOYSA-N 478.415 6.278 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2c(-c3ccc(C)cc3)csc2c(=O)n1C 16846072 LAVOYBKNYMWEKR-UHFFFAOYSA-N 463.628 5.572 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc(Br)cc1 17083456 HSGFWULPVZCMRL-HSZRJFAPSA-N 470.750 5.110 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)c(Cl)c1)c1cccc(Cl)c1 17251636 JTOFCXTTYMDLRP-UHFFFAOYSA-N 463.321 5.620 0 40 JKAB CCOc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1 17307559 KGEUISUAEMCHHM-XMMPIXPASA-N 498.612 5.292 0 40 JKAB COc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 19934131 BPXCMZVINYDKPO-INIZCTEOSA-N 493.412 5.075 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)Cc2ccccc2Cl)cc1 20012533 XNVALLDEBHICRQ-SFHVURJKSA-N 491.440 5.370 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)[nH]c1-c1ccccc1)Nc1nccs1 20182359 ZQBSPVSHQRNHOH-UHFFFAOYSA-N 471.405 5.694 0 40 JKAB COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4cc(Cl)ccc4Cl)o1)N(C)CC3)OCO2 20410831 LZNUOMVEWAHTDR-QGZVFWFLSA-N 474.340 5.793 0 40 JKAB biogenic O=C1C[C@@H](C(F)(F)F)N(C(=O)CN2CCc3sccc3[C@@H]2c2cccs2)c2ccccc2N1 21317961 BMRVRIDQTISNSP-SIKLNZKXSA-N 491.560 5.063 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=O)c4nc(-n5cnnc5)ccc4Br)cc3)nc2c1 21721245 BIGXCVFZLARETO-UHFFFAOYSA-N 489.333 5.048 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccco5)CC4)ncnc32)cc1 21796598 WSQYBCYIBSTKCJ-UHFFFAOYSA-N 493.567 5.042 0 40 JKAB CCOc1cc(CNC2CCCCCCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22076325 YIOSSNCUVJAQHV-UHFFFAOYSA-N 470.868 7.827 0 40 JKAB CCOc1ccc(CCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1OCC 22522026 FNSNUULGLKUSKQ-FQEVSTJZSA-N 460.574 5.546 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)CCC)sc3c2)c1 22706910 FGLDRCSIUWPEDA-UHFFFAOYSA-N 470.620 5.341 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cc(C)cc(C)c4)c3)nc2c1 22707807 JLZYWQOBHRSDMR-GOSISDBHSA-N 471.626 7.060 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1 22715752 FTMZTNXVSCWUAH-MRXNPFEDSA-N 479.374 6.788 0 40 JKAB CCn1cc(-c2nc3c4c(ncn3n2)OC2=C(CCC/C2=C\c2ccccc2)[C@H]4c2ccccc2)cn1 22744315 DAMICNWDLVGJCX-UQTDQPHJSA-N 486.579 6.054 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24574287 ODMPUANZNMNKRG-UHFFFAOYSA-N 493.888 5.434 0 40 JKAB Cc1[nH]c2ccccc2c1-c1csc(NC(=O)C2C[C@@H]3CC[C@H](C2)C32SCCS2)n1 25065709 XBOUNJGVVDTXJJ-MQVJKMGUSA-N 455.674 6.151 0 40 JKAB CCC[C@@H](C)NC(=O)c1cc2cc(N(CCC)S(=O)(=O)c3ccc(C)cc3)ccc2s1 28209355 XYEUBKKLOLMZFW-GOSISDBHSA-N 458.649 5.733 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@H]3CCCc4ccccc43)c2)cc1 30753278 FPQVWQFKLCNBIY-QHCPKHFHSA-N 454.979 5.257 0 40 JKAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc(OC)cc1 30863369 OWGSHNDBBSKEQI-JOCHJYFZSA-N 458.967 5.031 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 30941375 IEUAWBNESPYTRB-SFHVURJKSA-N 455.385 6.636 0 40 JKAB Cc1nc(NC(=O)c2cc(-c3ccc(F)c(F)c3)on2)sc1-c1nc(-c2cccs2)no1 31812845 PJGAOXWTAZXFKR-UHFFFAOYSA-N 471.470 5.416 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1C 32114492 FUBRNRIIWISCIH-UHFFFAOYSA-N 485.996 7.045 0 40 JKAB CCOc1ccc(NC(=O)c2nc(SCc3ccccc3)ncc2Sc2ccccc2)cc1 32622478 HELPKHZBJBSTBA-UHFFFAOYSA-N 473.623 6.571 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)n2[C@H]2CCCC[C@@H]2C)c1 32858237 DMUPRRXBJXQBNV-AVRDEDQJSA-N 498.674 5.139 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)Nc2ccc(F)cc2)cc1C 32984580 LSCZATZUIYINNH-UHFFFAOYSA-N 494.613 6.248 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCc4ccc(Cl)cc4Cl)c23)C1 33014439 OMADCMSPRSHBRK-AWEZNQCLSA-N 477.461 5.567 0 40 JKAB CCCc1c(C(=O)Nc2ccc(C(C)=O)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026839 JDAUOAOJFJEUKY-UHFFFAOYSA-N 465.513 5.483 0 40 JKAB Cc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1Cl 33656856 UOPKAORIDMWNRO-GOSISDBHSA-N 472.994 5.014 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2Cl)cc1C 33742057 FQIRLJXCUBSZJN-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccccc3Cl)cc2Br)cc1C 34761523 GQQQQNCKVRNBHH-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB Cc1ccc(C(=O)O)cc1N1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S 35039561 LCTKXDHDHILGRY-WSDLNYQXSA-N 496.009 6.331 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1 35386821 CTVDCSBRKGRVDZ-UHFFFAOYSA-N 466.603 5.247 0 40 JKAB CCn1c(NC(=O)c2cc(C3CC3)nc3onc(-c4ccc(OC)cc4)c23)nc2ccccc21 36619143 MXUVMWAFEMZJMW-UHFFFAOYSA-N 453.502 5.398 0 40 JKAB Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCC(Cc6ccccc6)CC5)n4ccn3n2)cc1C 38653950 JRMNGICBKHYINP-UHFFFAOYSA-N 492.627 5.075 0 40 JKAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 44873364 DKBCHLPDZLRHLH-SSEXGKCCSA-N 499.680 5.377 0 40 JKAB CC[C@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 44883657 VITGMNNLTPBTPK-MHZLTWQESA-N 484.621 5.963 0 40 JKAB O=C(Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1)c1cccc(Br)c1 55236076 UMEZQHCVLDECEY-UHFFFAOYSA-N 453.384 5.199 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)cc1 57487745 IUSZTOMZCPUPSF-UHFFFAOYSA-N 455.992 5.394 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2C)cc1Cl 59294330 QEESIRCUVLEDBK-UHFFFAOYSA-N 478.357 5.283 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccccn3)sc2c1)c1ccc(Br)cc1 59417573 SVFQVDZDMBVELZ-UHFFFAOYSA-N 456.390 5.998 0 40 JKAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccc(Cl)cc1Cl)c1ccccc1Cl 59502216 ITUHXYWLCOYGCG-UHFFFAOYSA-N 459.716 5.547 0 40 JKAB CCOc1ccc(-n2nc(-c3nc(-c4cccc(Br)c4)no3)c3ccccc3c2=O)cc1 64949826 OWVMTXHNBCLHPX-UHFFFAOYSA-N 489.329 5.264 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)cc1 67216491 LLMQHNMSXCLKLU-UHFFFAOYSA-N 469.975 5.034 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1 67689865 LUUAAGXYOSWQQK-UHFFFAOYSA-N 479.627 5.117 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Oc1c(Cl)cc(Cl)c2cccnc12 96305715 XEJLLUDJZWGZFJ-UHFFFAOYSA-N 477.163 5.471 0 40 JKAB O=C(Cc1ccc(F)cc1)OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 97655605 MCHIGPVDIFZMFE-XUBUTAQISA-N 482.555 5.735 0 40 JKAB COc1cccc([C@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)c1 100931268 HYGAUVLNAWWTMG-ONTIZHBOSA-N 469.324 5.053 0 40 JKAB CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 106723172 FGJNKMLCFCNXIR-YVLHZVERSA-N 482.783 5.746 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1)c1ccc(C)cc1 113964829 FGEFKLXPABNAAK-VWLOTQADSA-N 464.631 5.459 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2)C1=O)Nc1ccccc1 214164198 LBWVJJWJQLDWNX-HYARGMPZSA-N 478.957 5.594 0 40 JKAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCc3cccc(C(F)(F)F)c3)c2c1 215709656 BLJIBUPYJOKWKN-CFRMEGHHSA-N 493.485 5.283 0 40 JKAB CCC(C)(C)[C@H]1CCc2nc3sc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(N)c3cc2C1 215736424 USWADEVBXHOUEW-AWEZNQCLSA-N 477.552 6.571 0 40 JKAB CCN(C(=O)C(F)(F)F)c1ccc2oc(-c3ccc(I)cc3)nc2c1 216842192 FAGJRMMAVOEJDZ-UHFFFAOYSA-N 460.193 5.015 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 222657134 QHNYPRCKGGMMPT-OAQYLSRUSA-N 467.462 5.726 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 222784295 ORPXEVYRKZEUMK-QHCPKHFHSA-N 479.448 5.793 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1C 222788695 ZIKIQQKAEQCJOM-XMMPIXPASA-N 469.412 5.230 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 223089364 BELXFDDOKIBAKM-IAGOWNOFSA-N 451.007 5.293 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 223368612 ZGAZZBARQFZSDI-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc4ccccc34)ccc2C)c1 223528738 IGIQKWWUWZMZMN-UHFFFAOYSA-N 474.582 5.066 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1 223666728 VUSATWBSMPCZKN-RUZDIDTESA-N 452.639 5.473 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 223703952 PCJMAQRJVQEECN-HSZRJFAPSA-N 461.071 5.605 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Br)cc1 223781993 ZVEOYDMBUGEUSM-INIZCTEOSA-N 497.886 5.279 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 223818773 YZPJDAMBWCDXTA-JOCHJYFZSA-N 481.489 6.199 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 223954784 CCEYAHCSOOXDHH-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224282440 HXVAHVHABTVCCJ-HHHXNRCGSA-N 456.630 5.401 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 224362876 JRUKVUMFXIAXKV-HHHXNRCGSA-N 477.048 6.292 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1C1CCCCC1 224364973 LTZHPBBYBASTIC-WUFINQPMSA-N 472.702 7.306 0 40 JKAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 224391867 ALUYFGJZQLDSLF-MUUNZHRXSA-N 469.625 6.890 0 40 JKAB C[C@H](CNC(=O)c1ccc(CN(c2ccc3ccccc3c2)S(C)(=O)=O)cc1)c1ccccc1 224689142 LFPWBYULCAPQHZ-OAQYLSRUSA-N 472.610 5.340 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 224808136 GGPPTWVJLFOOIH-QHCPKHFHSA-N 493.475 6.075 0 40 JKAB CCc1cccc(CC)c1N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 224827803 JVJBSJIURKLKCQ-UHFFFAOYSA-N 478.614 5.896 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)ccc1Cl 224840136 AELWOUKXOJNDDQ-SFHVURJKSA-N 460.977 5.033 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224845697 ITQNSBAPAQVKRY-MHZLTWQESA-N 472.629 5.155 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224872553 FIRGBDYYDYSLEO-AREMUKBSSA-N 479.020 5.192 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224916515 SBCIURNKGOHSFA-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225008306 DUNDYLWYKJGUKW-DLBZAZTESA-N 467.462 5.559 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)cc1 225070980 HXWIEXBAKRQEKB-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225116709 HWSPMRTZXUELFE-PMERELPUSA-N 498.667 5.635 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225150924 YSGAZLTXSUFPJU-AREMUKBSSA-N 499.095 6.273 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 225250400 DOTLPOZACFBKSI-IRXDYDNUSA-N 467.462 5.808 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 225282118 OEMAUDZNBWDCIA-NRFANRHFSA-N 467.462 5.560 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccccc1 225289682 YKUMBWHXQQVYOO-MHZLTWQESA-N 474.670 5.644 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 225300306 CECSWJSRCAPFAG-QHCPKHFHSA-N 479.423 5.931 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 225327716 VPRAUNYOFIUEQJ-JOCHJYFZSA-N 481.489 5.950 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 225332403 GDVNVIONRUYWOG-ZWKOTPCHSA-N 465.421 5.484 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 225334035 WWTJCPBWSMPPQG-HXUWFJFHSA-N 471.812 5.359 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225410082 OYASYHRYXHFIGR-GDLZYMKVSA-N 486.631 5.766 0 40 JKAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225450832 XBYSAPNJBHWBCK-JOCHJYFZSA-N 481.489 5.603 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225498298 NSESDGXJYLMSME-XMMPIXPASA-N 485.024 5.098 0 40 JKAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccccc2)o1)Nc1ccccc1 225513677 WJCRMWYHJGYYPS-LOSJGSFVSA-N 486.622 5.437 0 40 JKAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccccc1 225514308 XOAMMJXSJUKGGN-JWQCQUIFSA-N 489.000 5.606 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)cc1C 225534840 VKZZMMDOQKZPGO-VSGBNLITSA-N 495.652 5.490 0 40 JKAB C[C@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCCCC3)cc2)C1 225548147 ZBTIOVLQFYFLRQ-SZPZYZBQSA-N 452.614 6.023 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(F)cc1 225596076 KBLVYTOQXMNHRA-KAYWLYCHSA-N 499.615 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225611946 JBPYWPVKGPIHRQ-AUSIDOKSSA-N 473.057 5.738 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1 225668084 TYOARDYBUPPRFA-BWAHOGKJSA-N 454.551 5.982 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 225687904 HLBHJMJCTGYUJU-KOSHJBKYSA-N 493.475 6.218 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)cc1N 226303444 CBMIIBZYXHCDBZ-UHFFFAOYSA-N 455.396 5.760 0 40 JKAB O=C(c1cccnc1-c1cncs1)N1CCCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257269172 MOWKHYPJUDEABX-FQEVSTJZSA-N 464.978 5.805 0 40 JKAB CC(C)Oc1cccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 408615227 NRFXMBTUERLPHK-IBGZPJMESA-N 468.575 5.059 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408636347 ORAKFANGQYESEA-UHFFFAOYSA-N 452.429 5.206 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 408636592 AUURGOPJFAEIDV-UHFFFAOYSA-N 473.860 5.060 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 408638789 DKDKMLFDKFTYJB-NSHDSACASA-N 486.591 5.165 0 40 JKAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408812039 NJVNVMHLMPFVLT-UHFFFAOYSA-N 493.003 5.704 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC 408942210 WSTHIDWIKHDLOF-UNOMPAQXSA-N 474.966 5.121 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2CC(C)C)c(Br)c1 409103413 GVLXINYIWJLBGY-UHFFFAOYSA-N 459.413 5.403 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)cc1 409110068 QSEQBXKGUNVKOL-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 409119699 TYHNCJNGVFKNMT-HHHXNRCGSA-N 492.044 5.077 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(I)c1O 409132844 KFRLUMMUIXGNPR-MHWRWJLKSA-N 487.359 5.012 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1OCC 409169617 RDJTZAPZKBGMDW-STZFKDTASA-N 468.575 5.166 0 40 JKAB COc1cc(-c2nc3ccccc3s2)cc(Br)c1OCc1ccc(Cl)cc1Cl 409194747 QTIHARDIXADLTG-UHFFFAOYSA-N 495.225 7.620 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4cccc(C)c4)c(Cl)c3)C2=O)cc1 409228833 FUDNSMXYTGWRCT-YDZHTSKRSA-N 481.379 6.282 0 40 JKAB COc1cc(-c2nc(O)c3ccccc3n2)cc(Br)c1OCc1ccccc1F 575410811 BXPXFPLLAYACSK-UHFFFAOYSA-N 455.283 5.492 0 40 JKAB O=C1CN(C(=O)CCCn2ccnc2)CCCCCOc2ccccc2Oc2ccc(Cl)cc2N1 643568387 QZAWXMAKVGKOBJ-UHFFFAOYSA-N 496.995 5.139 0 40 JKAB CCN1CCCCCCN(C(=O)c2cc3ccccc3[nH]2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582127 LTIZLOCUAHOQNP-IAPPQJPRSA-N 487.644 6.036 0 40 JKAB Cc1cc(C)cc([C@@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C(C)(C)C)C(C)(C)C)c1 1857795081 KWRMNXVWUMXHOY-WBBHLRKXSA-N 459.680 7.149 0 40 JKAB Cc1ccc(-n2nc3c(SCC(N)=O)nnc(-c4ccccc4)c3c2-c2ccccc2)cc1 642646 KLIMAVVDVBPVNA-UHFFFAOYSA-N 451.555 5.035 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(Cl)c3)c2C(=O)NCc2ccco2)C1 643944 JWYTYRXZWWSGII-MRXNPFEDSA-N 471.022 6.328 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2-c2ccccc2)c1C 648590 KNKWJNNFOBTVMZ-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1 649295 UBRPYWRSFXHCKP-GOSISDBHSA-N 461.566 5.446 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 865637 NIPVEXWNJIHDOF-HOTGVXAUSA-N 452.839 5.266 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(C)cc1 904401 GVFSKBMSKJOEGC-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4CCc4ccccc43)o2)c1 905442 GBJICDBRQGWITB-UHFFFAOYSA-N 457.555 5.513 0 40 JKAB O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)Nc2ccc(Br)cc2)CCCCC1 1102350 DUDMBDIWEXXQRP-UHFFFAOYSA-N 482.378 5.421 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 1224462 FVQXRRURIADRBG-UHFFFAOYSA-N 485.609 5.581 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccc(Cl)cc1 1320623 LCNJWZDMKLNDQJ-QHCPKHFHSA-N 460.744 5.654 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(Cl)cc3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 1327561 WBQIGLBGMHMHCK-UHFFFAOYSA-N 482.367 6.078 0 40 JKAB O=C(Nc1cc2c(cc1C(=O)c1ccc(Br)cc1)OCCO2)c1ccc(Cl)cc1 1438048 QYQYZVBMABTKAC-UHFFFAOYSA-N 472.722 5.357 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(OC)c(OC)c(OC)c1 1465980 AGBVRDTZFIRFNX-UHFFFAOYSA-N 455.532 5.178 0 40 JKAB COc1ccccc1N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccccc1 1471051 ZYZVUPJFGQXVDP-NRFANRHFSA-N 486.593 5.060 0 40 JKAB O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1[C@H]1CCCN(CCc2ccccc2)CC1 1534968 HQFSNUYUXXPVKL-VWLOTQADSA-N 455.577 5.396 0 40 JKAB in-man CCCCCC=C(c1cc(Cl)c(OC)c(C(N)=O)c1)c1cc(Cl)c(OC)c(C(N)=O)c1 1626567 QRDHXPQKCFPSQK-UHFFFAOYSA-N 465.377 5.220 0 40 JKAB O=C(Nc1nc(-c2cc(Cl)ccc2Cl)cs1)c1cc(-c2cccs2)nc2ccccc12 1893740 GUYCMIOEFXIVDO-UHFFFAOYSA-N 482.417 7.646 0 40 JKAB Cc1cc(C)n(C[C@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)n1 2083356 UODYTFFTXOBDFL-HHHXNRCGSA-N 471.604 7.003 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)ccc1OCc1ccc(Cl)cc1 2084259 QZQQMZRFZHHMEI-BKUYFWCQSA-N 451.881 5.801 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCC(=O)N4CCCC[C@@H]4C)n(-c4ccccc4)c(=O)c23)C1 2106350 IMPUVSODTFJSEO-IRXDYDNUSA-N 467.660 5.065 0 40 JKAB O=C1c2ccccc2N[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)N1c1ccc(F)cc1 2177222 QJZDROWDMJZJMU-AREMUKBSSA-N 458.920 6.829 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc4c(c3c2)CCCC4)c(C)c1 2184806 VOKIZSWIOYZQJW-UHFFFAOYSA-N 459.567 5.964 0 40 JKAB Cn1c(NC(=O)c2ccc(Cl)cc2Cl)c(-c2ccccc2Cl)c(=O)c2ccccc21 2198197 QFECOUVTHQPZLG-UHFFFAOYSA-N 457.744 6.418 0 40 JKAB Cc1cc(C)c2nc(N3C(=O)c4oc5ccc(Cl)cc5c(=O)c4[C@H]3c3cccc(O)c3)sc2c1 2204618 LNSDBELSUUOARS-JOCHJYFZSA-N 488.952 6.128 0 40 JKAB c1ccc(Cc2nc3c4c(-c5ccccc5)c(-c5ccccc5)n(Cc5ccccc5)c4ncn3n2)cc1 2208014 LWPWYDMUJDQLQB-UHFFFAOYSA-N 491.598 7.052 0 40 JKAB O=C(O)C12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4cccc(C(F)(F)F)c4)c(Cl)c1=O)(C3)C2 2210146 KTOSLFZUUZNLMP-GWEVUABKSA-N 467.875 5.039 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)Nc4cccc5ccccc45)ncnc3c2c2c1CCC2 2218275 NKHBRHRDWPAVGD-UHFFFAOYSA-N 498.677 6.811 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C)cc2)cc1 2237405 QKOOZBVRBVJORM-UHFFFAOYSA-N 458.587 5.448 0 40 JKAB Cc1ccc(NC(=O)N[C@@H](CC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)cc1 2272037 RWFQUDMRZKVAPF-INIZCTEOSA-N 468.595 6.435 0 40 JKAB Cc1ccc([C@]2(C)CC(C)(C)N(C(=O)CSc3nc(C)cc(C)n3)c3ccc(C)cc32)cc1 2280674 RIFQBQWESIJNFD-NDEPHWFRSA-N 459.659 6.324 0 40 JKAB Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1CN1C(=O)c2ccccc2C1=O 2348201 AWNAAOBPHOPILL-UHFFFAOYSA-N 488.522 6.284 0 40 JKAB COC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)c4ccccc4Cl)ccc3c2=O)cc1 2408428 GETHIYCLGUNPRW-UHFFFAOYSA-N 464.857 5.553 0 40 JKAB biogenic Cc1cc(NC(=O)CSc2nnc(-c3ccc(C(C)C)cc3)c(-c3ccc(C(C)C)cc3)n2)no1 2424712 MIEHUEOPHUHQMY-UHFFFAOYSA-N 487.629 6.480 0 40 JKAB CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)c3c[nH]c4ccccc34)c2C1 2629302 DELVRCOQZTZYIK-SFHVURJKSA-N 454.570 6.297 0 40 JKAB O=C(N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 2688010 TZTWDQOMZJSXRU-AWEZNQCLSA-N 480.528 6.550 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OC 2702758 ALLHOLWZNPNNLH-QFIPXVFZSA-N 476.554 5.577 0 40 JKAB CCCOc1ccc(NC(=O)c2cc(=O)n(Cc3ccccc3)/c(=N/Cc3ccccc3)s2)cc1 2730019 ZTLPVBRBGIXILO-ZIADKAODSA-N 485.609 5.100 0 40 JKAB CCOc1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@H](C)C3)cc(OCC)c1OCC 2742398 YZUUSDHUBWCMMZ-INIZCTEOSA-N 489.634 5.887 0 40 JKAB CCCCOc1ccc([C@@H](CC(=O)c2ccc(C)cc2)Nc2ccc(Br)cc2)cc1 2843380 ZRVYLUPSFXDZBT-RUZDIDTESA-N 466.419 7.363 0 40 JKAB Cc1sc(NC(=O)c2ccc(Br)cc2)nc1-c1ccc(Br)cc1 3098779 YHMRWFXFUWVKAF-UHFFFAOYSA-N 452.171 5.896 0 40 JKAB O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)c1cccc(C(F)(F)F)c1 3111092 SXGJLLWYPPVKRI-UHFFFAOYSA-N 452.295 6.871 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ncc(C(F)(F)F)cc1Cl 3270092 AZFVISSZSZWXLU-UHFFFAOYSA-N 463.869 5.219 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)CC2)c1C 3283560 UCLNGPJATMKIDJ-UHFFFAOYSA-N 451.035 6.212 0 40 JKAB Cc1c(/N=c2\scc(-c3ccccc3)n2Cc2ccccc2)c(=O)n(-c2ccccc2)n1C 3305376 IRMOEDLNGVEXHG-DQSJHHFOSA-N 452.583 5.295 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c1 3326804 MOSNRIRYLIAIFZ-SFHVURJKSA-N 469.541 5.614 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 3364391 PBBSEWZPILABLK-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(CCc4ccc(F)cc4)c3C)o2)cc1OC 3410822 WNTFKLWZWRMEBC-UHFFFAOYSA-N 495.576 5.529 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CSc4nnc(-c5ccccc5)n4Cc4ccco4)[nH]c(=O)c23)C1 3415386 HCZLVIYVTWLGBW-OAHLLOKOSA-N 489.626 5.302 0 40 JKAB CCc1c(C)sc2nc(SCCOc3ccccc3C)n(-c3cccc(C)c3C)c(=O)c12 3447544 BPLZQMOKMAVSSS-UHFFFAOYSA-N 464.656 6.414 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2nnc(NCc3ccccc3)s2)cs1 3448755 CUSVABBJKIEXNW-UHFFFAOYSA-N 467.645 5.389 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1cccnc1 3865082 QZJIDEFRERTWOZ-KTILXLTJSA-N 465.615 7.220 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 4916993 VHRIXMXSBYDCAY-FLFWOSPYSA-N 484.809 9.376 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)c4ccc(-c5ccccc5)cc4)sc3n2)cc1 6246455 RMEQRJKJKWXHHN-UHFFFAOYSA-N 496.635 8.419 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c23)cc1 6246565 JZQPJICAXDQFQN-UHFFFAOYSA-N 469.997 7.427 0 40 JKAB COc1cc([C@H](Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc(OC)c1OC 8385108 DQPIGCMFIDWNOK-QHCPKHFHSA-N 493.585 5.833 0 40 JKAB COC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1 8437974 WOXWIVMADVCQMS-LANDENDNSA-N 487.606 5.467 0 40 JKAB CCOc1cc(/C=C/c2nc3ccccc3s2)cc(Br)c1OCC(=O)N(C)C 8704688 OSIYHAYXSXJLKY-MDZDMXLPSA-N 461.381 5.095 0 40 JKAB COc1ccc(-c2csc(N3N=C(c4ccc(Cl)cc4)C[C@]3(O)C(F)(F)F)n2)cc1 8711522 AVUACJSNVDEFEA-IBGZPJMESA-N 453.873 5.337 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Br)c3oc4c(c3c2)C(=O)CCC4)cc1 8765714 CMPGGMHOMSMSHP-UHFFFAOYSA-N 476.392 5.813 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCCOc3cccc(C)c3)CC2=O)c1 8828316 ZXKYCPIKYTYEBO-NRFANRHFSA-N 485.584 5.352 0 40 JKAB CC1(C)[C@H]2CCC[C@]1(C)CN2S(=O)(=O)c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1 8892122 GYBJCPSRCVWFRZ-NFBKMPQASA-N 482.980 5.460 0 40 JKAB COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCc1ccc(Cl)cc1Cl 8984946 CCHWWCPYVTVFBZ-JJFYIABZSA-N 483.376 5.351 0 40 JKAB O=C(/C=C/c1ccc(Br)o1)OCC(=O)N1c2ccccc2Sc2ccccc21 9120608 FVUPDBROZNVHIP-ZRDIBKRKSA-N 456.317 5.428 0 40 JKAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc([C@@H](C)N(C)C)n3-c3ccc(Cl)cc3)c2C)no1 9125867 REZQJJRRQIQZEW-QGZVFWFLSA-N 499.040 5.222 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1cc(Cl)ccc1Oc1ccccc1 9126223 CPORLJXIUACDNI-UHFFFAOYSA-N 455.898 6.052 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)CSc3nnc(C4CC4)n3-c3ccccc3)n2)c1 9157517 HPYIEPAPIQPFNS-UHFFFAOYSA-N 461.616 5.616 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nnc2-c2ccccc2O)c(C)c1 9192212 BDTOXJIBTNYKOR-UHFFFAOYSA-N 466.513 5.266 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC 9209941 OBUYKOSXHIXGNQ-DEOSSOPVSA-N 487.519 5.643 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@@H]4c2ccccc2)cc1 9210347 VVHBJQUTVPNXLH-DEOSSOPVSA-N 486.535 5.580 0 40 JKAB COc1cc(NC(=O)CCn2c(=O)sc3ccccc32)ccc1NC(=O)c1ccccc1Cl 9225722 XETILUIFRCQFMI-UHFFFAOYSA-N 481.961 5.006 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2Cc2ccco2)cc1 9307547 UTIRDVFZADPIKX-UHFFFAOYSA-N 462.575 5.154 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(-c3ccccc3)cc2)c(OC)c1 9345131 BZQNZMKYCMESBO-UHFFFAOYSA-N 492.531 6.622 0 40 JKAB CC[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1nnc(-c2cc(OC)ccc2OC)s1 9404371 OXWOZRGDPWKZLP-MRXNPFEDSA-N 472.617 5.341 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1cccc(C)c1)cn2Cc1ccc(C)cc1 9435622 RYEBRVYIBFUSSS-UHFFFAOYSA-N 492.616 5.485 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1 9443726 CHANZBXLWQRCSA-UHFFFAOYSA-N 484.597 5.510 0 40 JKAB COc1cccc2c1OC1(CCC(c3ccccc3)CC1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 9461523 PHGZEWYGBOBDFC-IJWOKDSUSA-N 458.989 6.946 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C(O)CS[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1 9479145 PYAKJZJTEQVERX-AREMUKBSSA-N 455.583 6.492 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCc2ccc(Cl)cc2)cc1 9669309 NSLMSAHBWOQNAL-SSEXGKCCSA-N 477.007 7.585 0 40 JKAB C[C@@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 9730865 YLJFGGODPXERHC-HZPDHXFCSA-N 496.637 5.272 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nnc(C4CC4)n3-c3ccccc3)n2)cc1OC 9789797 IFWCPLYTUYTADJ-UHFFFAOYSA-N 493.614 5.016 0 40 JKAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1 9850847 RIROBSPDXRIPTC-UHFFFAOYSA-N 473.554 5.194 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2CC(C)C)cc1 9861584 FOQFSPRJZKLKHG-UHFFFAOYSA-N 454.571 5.454 0 40 JKAB Cc1ccc(NC(SCc2ccc3ccccc3c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9974030 PAPSQIKQCGXJTJ-UHFFFAOYSA-N 459.571 5.064 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3F)cc2C)cc1 10314810 MYGZAUMBHPUDTL-UHFFFAOYSA-N 477.355 5.258 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)cc1C 10334656 ONYDBTXODVQJOD-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)S(C)(=O)=O)c1 10434063 HRZPSURSJXJCHC-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cc1 11348902 WATQOTHOIWTNJA-OPAMFIHVSA-N 492.988 5.553 0 40 JKAB COc1ccc(-n2ccnc2SCc2csc(N(C(C)=O)c3cccc(C)c3)n2)cc1 11395299 SQDYZLXHUNAVBI-UHFFFAOYSA-N 450.589 5.623 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1cccc(-c2csc(NC(=O)Nc3cccc(Cl)c3)n2)c1 11617423 YEGYSLMHLPAUSG-UHFFFAOYSA-N 498.395 7.405 0 40 JKAB COc1ccc(Cc2nnc(SCc3cc(F)cc4c3O[C@H](c3ccccc3)OC4)o2)cc1 11649545 UPFIETXEDIUGPX-XMMPIXPASA-N 464.518 5.708 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2c[nH]c3ccccc23)cc1 12474929 DSZWFQQZKMXJGR-GDLZYMKVSA-N 499.611 5.531 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C 12532403 GVQQWAUTYGOMOD-HNAYVOBHSA-N 481.622 5.188 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)n2)s1 12616646 QPKYDATWSNUIRU-UHFFFAOYSA-N 461.568 5.348 0 40 JKAB Cc1ccc(Cl)c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)c1Cl 12621140 SLZIFGFQGHGLMD-UHFFFAOYSA-N 457.357 5.914 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCN(c3ncnc4c(-c5ccc(F)cc5)nsc34)CC2)cc1 12639289 UODFRUSMCLHJJH-UHFFFAOYSA-N 475.593 5.152 0 40 JKAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)c1ccccc1Cl 12645675 LZTFDSNAVCWDTN-UHFFFAOYSA-N 474.944 5.104 0 40 JKAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 12660547 RUGSZALTZPZDGP-SBUREZEXSA-N 488.584 5.036 0 40 JKAB biogenic Cc1ccc(-c2nnc(SCc3cc4ccc(C)c(C)c4nc3Cl)n2CCC(=O)O)cc1 12778999 VXTILGAYYUUMRJ-UHFFFAOYSA-N 466.994 5.839 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)c1nnc(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)o1 12883281 OKRRMCVDMBDGEU-GYCJOSAFSA-N 473.529 6.546 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13064822 RUMMCLAKNTYTIL-RUZDIDTESA-N 462.642 5.533 0 40 JKAB COCCn1c(-c2cccc(C)c2)nn(CN2CCC[C@H](c3nc4ccccc4s3)C2)c1=S 13072876 WNQXCGLTOSZHDE-FQEVSTJZSA-N 479.675 5.483 0 40 JKAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(SCC(=O)N2c3ccccc3CCc3ccccc32)cc1 13579763 PMVRHVGIHSPCKK-PLQXJYEYSA-N 494.616 5.698 0 40 JKAB Cc1ccc(CCCNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 13672625 HDKNAEAXUBDRGN-UHFFFAOYSA-N 464.631 5.063 0 40 JKAB COc1ccc(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)cc1 13960806 RFXLPYWFKNPPHU-UHFFFAOYSA-N 455.302 6.315 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCCc1cccc2cccnc12 14139112 MAIALXYBZXGDBC-XMMPIXPASA-N 457.961 5.108 0 40 JKAB O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1I 14272268 GUDZAPBNLDXVES-UHFFFAOYSA-N 454.267 5.029 0 40 JKAB Cc1c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cccc1-c1nc2ccccc2s1 14274609 JDFYUFFSAIAYOJ-UHFFFAOYSA-N 488.037 7.205 0 40 JKAB COc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1-c1cc2ccccc2oc1=O 14278996 OXDZWBLXWRAVMU-AWEZNQCLSA-N 484.335 6.181 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2C[C@H](C)N(C(=O)c3ccccc3)c3ccccc32)cc1 14607251 XFRUMYKXBIMBEG-MUAVYFROSA-N 496.632 6.371 0 40 JKAB COc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)ccc1OC1CCCC1 15082348 LKSJRETXSVCGBP-GOSISDBHSA-N 481.545 6.057 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C)c(C)c3)n2)cc1Br 16311953 ASGQBTUCYKDRMJ-UHFFFAOYSA-N 476.421 5.325 0 40 JKAB CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2)CC1 16313105 MEDOAXHSSVBDLL-ZRDIBKRKSA-N 463.965 5.229 0 40 JKAB COc1ccc(OC)c(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)c2nnc3n2CCCCC3)c1 16769821 WEBNPXXLWKXFQZ-UHFFFAOYSA-N 490.391 5.567 0 40 JKAB COc1ccccc1N1C(=O)CS[C@@H]1c1ccc([C@H]2SCC(=O)N2c2ccccc2OC)cc1 19927413 YXUSTSCUJJEKDZ-CLJLJLNGSA-N 492.622 5.261 0 40 JKAB COc1ccc(NC(=O)c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1-c1ccc(CO)o1 20140123 IVMCHDHOFVMPBZ-UHFFFAOYSA-N 458.297 6.267 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3cccc(OC(C)C)c3)c2)cc1 20461927 NLSMSISNTUFRLR-UHFFFAOYSA-N 458.967 5.489 0 40 JKAB O=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccc(Br)cc1 20554903 GQLLEDNXYWMCPH-UHFFFAOYSA-N 487.423 5.087 0 40 JKAB N[C@@H](CC(=O)O)[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1 21302268 OXEBLPITORULDN-UPVQGACJSA-N 470.352 5.235 0 40 JKAB CCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(F)c2)cc(OCC)c1OCC 21577232 DLKBQJRQYPGTCN-UHFFFAOYSA-N 489.613 5.139 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)c4cccc(OCc5ccccc5)c4)c3)oc2cc1C 21578593 DPMGQAURSABHBZ-UHFFFAOYSA-N 462.549 7.251 0 40 JKAB CCC[C@@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3ccc(C(C)C)cc3)N2C1=O 21936189 BOWYWXWCLSFSIG-VXKWHMMOSA-N 462.619 5.719 0 40 JKAB C[C@H](NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)c1ccccc1 22074171 SRAQYUYRCJNAJG-HNNXBMFYSA-N 465.218 7.186 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc(-c2nc3ccccc3s2)c1O 22746182 PYMZTIPMSSSVLU-UHFFFAOYSA-N 488.421 6.411 0 40 JKAB O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 22748150 IWAHATQVIGBVPY-UHFFFAOYSA-N 489.910 5.584 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@@H](Sc1ccc(NC(=O)Nc2ccccc2)cc1)c1ccccc1 22755390 UUMRHZOPWFHJLB-NDEPHWFRSA-N 495.648 7.674 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C(C)(C)C)C4)o2)cc1Cl 22757469 NWPLMEVGUCWHCE-XLNAKTSKSA-N 497.060 6.872 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)no2)cc1C 27583462 NLVFHILMINGLFR-UHFFFAOYSA-N 461.543 5.036 0 40 JKAB C[C@@H]1Cc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc2N1C(=O)c1ccccc1 28206956 UJGUOXGBYUNZTP-CQSZACIVSA-N 461.370 5.386 0 40 JKAB Cc1c(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)oc2ccc(F)cc12 28228427 MXQWXIKCIJUFPI-UHFFFAOYSA-N 463.534 5.398 0 40 JKAB Cc1ccccc1CSc1ncc(Sc2ccc(Cl)cc2)c(C(=O)Nc2ccc(F)cc2)n1 28403765 KQXNWPNTZKQLPU-UHFFFAOYSA-N 496.032 7.273 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(Br)o4)c3)nc2c1 32109346 MAZMDBBEADGJCM-UHFFFAOYSA-N 490.766 5.939 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 32116564 VMCQPLZPSJODGL-UHFFFAOYSA-N 457.162 5.232 0 40 JKAB c1ccc2sc(SCNc3ccc(NCSc4nc5ccccc5s4)cc3)nc2c1 32117062 CSDWMUNFXMLZGZ-UHFFFAOYSA-N 466.682 7.229 0 40 JKAB O=C(COc1ccccc1)NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 32126754 ZORCACSNYLUXPX-UHFFFAOYSA-N 453.523 5.540 0 40 JKAB C[C@@H](CNC(=O)c1cccnc1Sc1ccc2c(c1)OCCO2)c1nc2ccccc2n1C(F)F 32907013 CNKAKMJHMKPAPL-HNNXBMFYSA-N 496.539 5.282 0 40 JKAB CCOc1cc(-c2ccc(C)cc2)nc2ccc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)cc12 32986761 VBXCWTNIXQDIMM-UHFFFAOYSA-N 493.607 5.774 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)cc1F 33018436 LDPSWDGGIQURIU-UHFFFAOYSA-N 484.553 6.258 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C(C)C)cc1C 33087547 HONAKCYMINHSIQ-UHFFFAOYSA-N 452.580 5.035 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(N(C)C)cc3)cc1)=NCC2 33619081 OIFUTEDHTGWRLQ-UHFFFAOYSA-N 458.562 5.002 0 40 JKAB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1cccc(Br)c1 33675473 HIQJASZXJHXWHW-STBIYBPSSA-N 497.396 6.116 0 40 JKAB C/C(=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(=O)O 35458156 VOYZLKWKVLYJHD-PLKQDFJCSA-N 454.695 7.608 0 40 JKAB biogenic,in-vitro O=C(CSc1nc2c3ccccc3ncn2n1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 36390474 WADMOLCBFJTECQ-UHFFFAOYSA-N 469.614 5.476 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cc(C)nn3Cc3ccc(C)cc3)c3c(C)noc3n2)cc1 36614264 GCPMRWWHZQEDIS-UHFFFAOYSA-N 467.529 5.321 0 40 JKAB O=C(N[C@H](Cc1ccc(F)c(Br)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320489 BMFFJEKLSVVFDJ-JOCHJYFZSA-N 484.321 5.123 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)o1)Nc1cc(C(F)(F)F)ccc1Cl 45943246 ZYXQJMSDNIKCGQ-UHFFFAOYSA-N 491.716 6.507 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57215316 COGSFTBTWFSJDT-UHFFFAOYSA-N 470.400 5.333 0 40 JKAB CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(C=CC(c3cc(C)ccc3C)=NN2c2ccccc2)S1 59121150 ICFRAAKKRMFBJS-MHZLTWQESA-N 487.028 6.547 0 40 JKAB O=C(CCc1ccccc1)Nc1ccc2nc(SCC(=O)Nc3nccs3)sc2c1 59417648 MHQLRMXVOGVCEH-UHFFFAOYSA-N 454.602 5.055 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cc(F)ccc3Cl)nc3ccsc3c2=O)c1 67216839 JFRJSHUFLBEXAU-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB COc1cccc2cc(C(=O)NCc3ccco3)/c(=N/c3ccc(OC(F)(F)F)cc3)oc12 67299089 JABXPPBSXMMUIW-SLMZUGIISA-N 458.392 5.095 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)NCCCc2ccccc2)cc1 71328053 KFGACGIZKXRPFF-UHFFFAOYSA-N 451.636 5.285 0 40 JKAB C[C@H](CCC(=O)NCc1ccco1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 72325522 BSIUCAKGIUXFOE-MWHZEUCTSA-N 471.682 5.303 0 40 JKAB biogenic CCC[C@H](C)[C@@]1(CC)C(=O)N=C(SCC(=O)N(c2ccccc2)c2ccccc2)N=C1O 95471912 DOLCIQBSJVILRN-SFHVURJKSA-N 451.592 5.770 0 40 JKAB O[C@H](CN1CCN(Cc2ccc(Cl)cc2Cl)CC1)Cn1c2ccccc2c2ccccc21 95483615 WJYSGRZSOSVSBB-OAQYLSRUSA-N 468.428 5.280 0 40 JKAB Cc1cccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cn(-c4ccccc4)nc3-c3cccc(C)c3)C2)c1 95945347 WOXWRNRJUHWLGB-HHHXNRCGSA-N 492.579 5.699 0 40 JKAB CC1(C)[C@@H]2CCC[C@]1(C)CN2S(=O)(=O)c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1 100147793 GYBJCPSRCVWFRZ-NZQKXSOJSA-N 482.980 5.460 0 40 JKAB Clc1cc(Cl)c2o/c(=N\c3ccc(-c4ccccc4)cc3)c(-c3nc4ccccc4[nH]3)cc2c1 100394692 AIVUTWLMFRHKCI-PNOGMODKSA-N 482.370 8.182 0 40 JKAB CCOc1ccccc1-c1cc(-c2cc(CC(=O)O)ccc2OC)nn1CCc1ccccc1 103298770 XMGGRARCWKYYDT-UHFFFAOYSA-N 456.542 5.494 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)cc3C(F)(F)F)CC2=O)cc1C 103716901 NPHXEEBLNKZFQZ-CYBMUJFWSA-N 455.274 5.076 0 40 JKAB CCOc1cccc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)c1OCC(=O)O 106712450 JZZIMBGXKKEOPX-MFOYZWKCSA-N 482.341 5.092 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118934428 NAQXZSNPIRYIMN-PERCSONFSA-N 468.659 7.586 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccccc2F)C1=O 214336392 DSEXQAXDNXOVRK-LGJNPRDNSA-N 491.628 6.929 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(F)(F)F)c2)c2cc(C)ccc2C)cc1 222547803 BFDJFLURFSVZKD-UHFFFAOYSA-N 490.547 5.142 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 222754342 KQDWNDKUYDVSJC-NRFANRHFSA-N 467.462 5.559 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 223266812 ZBUYJDSECYRUPX-AREMUKBSSA-N 478.633 5.144 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 223493798 VWBUIDHTGRVTKM-JOCHJYFZSA-N 493.475 6.218 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)o1 223515487 DJQRBVQAVZEZOP-RPWUZVMVSA-N 460.990 5.871 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 223542050 SOARGIXXUKQYGP-NRFANRHFSA-N 481.489 5.949 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 223807281 SHKHNHLYWZKJII-HSZRJFAPSA-N 461.071 5.687 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccc1Cl 223957442 QJOHGDIAMWZARQ-UHFFFAOYSA-N 492.000 5.687 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1Cc1ccccc1 224011220 UBEJIBVXCJVSKR-SVBPBHIXSA-N 482.609 5.454 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1C 224016338 HGMWFCHALYLYQE-FIPFOOKPSA-N 472.629 5.101 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224032296 VJIMLHURZUTLIW-DQEYMECFSA-N 499.548 5.254 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224143665 CNPCXAGDAANWDU-QHCPKHFHSA-N 457.014 5.202 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccccc1OC 224242998 KUKOTHQIQULJKZ-UHFFFAOYSA-N 455.510 6.327 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 224312519 MWFOGIGHQMQSCA-HXUWFJFHSA-N 453.435 5.170 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 224347299 JPSHRXRBBRDCRN-JWQCQUIFSA-N 492.069 7.219 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 224368726 SKRHSJSUHXVXIX-QHCPKHFHSA-N 477.045 5.828 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 224379977 JURVPQQQYJNOLO-UIOOFZCWSA-N 474.029 7.296 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 224414879 WCZLNPHHQYTFHA-GOTSBHOMSA-N 493.947 6.009 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224424412 OEBWGOKIQXQSEQ-RUZDIDTESA-N 476.592 5.068 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 224448466 ZCWNRDHVVCMREW-QFIPXVFZSA-N 481.395 5.378 0 40 JKAB COc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1COCC(C)C 224452935 PEKUNVMIINUDGD-UHFFFAOYSA-N 472.629 5.415 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224482077 UPTWTKWMIWRLGU-DNQXCXABSA-N 489.000 5.489 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cccc(OC)c3)o2)cc1 224545831 RTDKJFXNHLDIMB-UIOOFZCWSA-N 471.582 5.926 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccccc1OC 224574121 PVKBONMSZQVCQO-UHFFFAOYSA-N 460.357 5.910 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(Cl)cccc1Cl 224705570 BFCYIFRGUFFFBE-CQSZACIVSA-N 486.237 5.240 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224755903 HLSUTUZUFUGHTH-MUUNZHRXSA-N 472.629 5.319 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)cc1 224815776 UBUFXMHQQIJBQY-CLJLJLNGSA-N 486.597 5.075 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 224881044 UCJUXEPIISANSE-DHIUTWEWSA-N 482.392 6.531 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 224881628 NZVCAVNPARHGFJ-INIZCTEOSA-N 453.435 5.419 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)c1 224905711 BJAYDWCFGXRKEJ-IEUUHXEXSA-N 470.569 5.702 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)ccc1Br 224924936 VSTSAIJGHXBLRK-PKTZIBPZSA-N 493.430 5.772 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1C 224950662 FHAARTRKNLCUAZ-UHFFFAOYSA-N 477.630 5.128 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 225048771 FHLLCYNEUKZTSD-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225090122 ZEVYNBQTVAWQRV-RUZDIDTESA-N 485.068 5.900 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 225130305 OJTSCHXLKXLRAT-XMMPIXPASA-N 473.082 5.830 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 225188695 UTPASCSATLQNMD-HSZRJFAPSA-N 460.977 5.114 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 225217078 SWADDDIKTXXTQE-VWLOTQADSA-N 468.613 5.584 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 225272783 SPYOQRZYTXMCBR-HKUYNNGSSA-N 479.448 5.629 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 225274780 NURPPQIMVSFQHD-QHCPKHFHSA-N 479.423 5.931 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c1 225339406 HJKWVYUZCOMQKN-KAYWLYCHSA-N 468.626 6.145 0 40 JKAB O=C(Cc1ccc(-c2csc(-c3ccncc3)n2)cc1)Nc1cc(Cl)ccc1Oc1ccccc1 225340463 OWMIPQQRPHQKDJ-UHFFFAOYSA-N 498.007 7.499 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 225343352 NHVNNBAQQIVSSS-IAGOWNOFSA-N 451.394 5.013 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(OC)cc1 225354246 BEITWXXQIXPZQD-AREMUKBSSA-N 482.690 5.227 0 40 JKAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CC(c1ccccc1)c1ccccc1 225463703 LEKMVQJCWQXMKB-IBGZPJMESA-N 479.418 5.134 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225546639 JEODESKVMDKGHH-REWPJTCUSA-N 459.030 5.366 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 225646101 CTTXFANYTXLUIH-HNNXBMFYSA-N 471.425 5.308 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)o1 225698027 KUURFBZRSQNPBK-DQEYMECFSA-N 456.571 5.138 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 225712486 ILAUCURHQPLZNA-FDDCHVKYSA-N 479.448 5.875 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 225745370 NBKKEYJNWBWWTK-OPAMFIHVSA-N 483.867 6.302 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 225746995 LZCSFXWRKRQEPB-HTAPYJJXSA-N 465.421 5.403 0 40 JKAB COC(=O)CC[C@H](C)[C@@H]1CC=C2C3=CC[C@@H]4C[C@H](OC(=O)OC)CC[C@]4(C)[C@H]3CC(=O)[C@]21C 253537530 MKXPYGLVNSLDFW-FEUHUARFSA-N 458.595 5.405 0 40 JKAB biogenic,in-vitro COc1ccc([C@@H]2CCCN2c2ncc(C(=O)O)c(COc3cc(C(C)C)ccc3C)n2)c(OC)c1 257231027 GEXHUZIGCPQXPE-DEOSSOPVSA-N 491.588 5.544 0 40 JKAB COc1ccccc1-c1ccc(CN2C[C@@H](c3cc(F)cc(F)c3)[C@@]3(CCCCC(=O)N3)C2)cc1 257272006 NASFMDUVOXOMGS-LITSAYRRSA-N 476.567 5.669 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccc3ccncc3c1)C2)C1(c2cccc(F)c2)CCOCC1 257338648 YYIUQJSEQYEPCA-SVBPBHIXSA-N 458.577 5.434 0 40 JKAB CN(C)Cc1cccc(-c2cn(C(=O)OC(C)(C)C)nc2[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 257341437 ZKIHLLROIJALLW-NRFANRHFSA-N 484.641 5.509 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccc(F)cc2)cc1 260834678 NSJVGQYNUBFIMC-HXUWFJFHSA-N 480.605 5.086 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(C)cc4)cc3)C2=O)cc1 408535795 WMFHLHPWGJNLCS-JLPGSUDCSA-N 488.634 6.384 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc(Cl)cc1 408550118 BQCIHFTWBXLURI-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C 408596812 VBWYGGHUUMUKFA-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C2CCCCC2)cc1 408602829 AXSAUQKFWZHWMP-UHFFFAOYSA-N 476.642 5.224 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)ccc1NC(=O)c1ccccc1 408622073 MIXVRFRKDIODDC-UHFFFAOYSA-N 474.607 6.199 0 40 JKAB CCc1nnc(S/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)O)o1 408631368 IABRUMZHIBFVGM-MFOYZWKCSA-N 451.331 5.736 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C)c(C)c2)cc1C 408675396 XUPGMJDIHPZEIN-UHFFFAOYSA-N 452.576 5.047 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1 408700007 YGUHBGAFVNCXIG-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 408706322 ANIZXUWZCCKOGL-UHFFFAOYSA-N 486.634 5.611 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)O)cc3s2)c(C)c1 408749384 GLSUMPOARUKEFR-RBUKOAKNSA-N 468.644 6.343 0 40 JKAB CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1 408996908 BNVKDXSCFFWUGF-QHCPKHFHSA-N 499.836 6.014 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C1\SC(=O)N(CCc2ccccc2)C1=O 409008050 VGDDOASYNSUSLZ-YBEGLDIGSA-N 497.208 5.499 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1C 409095240 AEZHVKSCKAJBLU-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CCCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccccc1 409104110 DPGLIIYMUVLRHR-UHFFFAOYSA-N 459.413 5.465 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1cccc2ccccc12 409120730 SIQBIBROYODINE-UHFFFAOYSA-N 496.832 7.764 0 40 JKAB COc1c(Br)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1Br 409126532 CCRANNADZVWTCB-OQLLNIDSSA-N 489.229 5.837 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(C)c3C)n(-c3ccccc3)c(=O)c2c1C 409136480 UTOJJPXGRHSGMH-UHFFFAOYSA-N 477.655 6.056 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1ccc(C)cc1 409138388 AZARJJIXTCKTEU-NLRVBDNBSA-N 473.594 6.252 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OCC(C)C 409161378 UIHXXQZJHJAGNZ-NHDPSOOVSA-N 488.993 5.449 0 40 JKAB O=C(CCC(=O)OCc1ccc(Cl)cc1Cl)Nc1ccc(Br)c2cccnc12 409178869 NZRALTOODAZQCZ-UHFFFAOYSA-N 482.161 5.766 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)cc1 409235796 BQHBSRFDIPDCHJ-KGENOOAVSA-N 496.629 5.671 0 40 JKAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Sc2ccccc2)cc1 409250933 NQWGKZINNVGJLP-UHFFFAOYSA-N 454.617 5.097 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(Br)c1OCC(=O)Nc1ccccc1 409256591 PMFDOXKZVJAJCR-UHFFFAOYSA-N 469.379 5.786 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OCC(C)C 409357196 JJLBTXYPTPYTPB-QRVIBDJDSA-N 482.602 5.412 0 40 JKAB CC(C)Cc1nc(COc2ccc(Cl)cc2)c(C(=O)O)cc1-c1ccc(Br)cc1 585265604 UVLBGHCYYPFHSQ-UHFFFAOYSA-N 474.782 6.640 0 40 JKAB O=C(COc1ccc(C(=O)O)c(OCc2cccc(Cl)c2)c1)NCc1ccc(Cl)c(Cl)c1 585266342 PSSIJBRRMCFDCS-UHFFFAOYSA-N 494.758 5.619 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3cn(C)c4ccccc34)CC2)C1 643573415 DFOJZZCYYJBFQE-UHFFFAOYSA-N 473.661 5.067 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccc(C)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582312 RLNNINFCIZCTFY-VPUSJEBWSA-N 462.634 5.864 0 40 JKAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2cccc(Cl)c2)CC1)N1CCCCC1 2037905494 QAUMOQXGQYCVQX-UHFFFAOYSA-N 454.998 5.044 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2cccnc2)cc1 676429 CMXOSUPVASGWKY-UHFFFAOYSA-N 467.554 5.222 0 40 JKAB COc1ccc(CCC(=O)Nc2c(C)nn(Cc3cccc(Oc4ccccc4)c3)c2C)cc1 679909 FSLYJWKYTZWRBY-UHFFFAOYSA-N 455.558 5.920 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NC3CCCCC3)cc2c1 884045 VSQWHFOOHMTFSK-UHFFFAOYSA-N 463.647 5.309 0 40 JKAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)Nc2ccc(OC)cc2)cc1 884092 GBVHSRWMVVVZTL-UHFFFAOYSA-N 473.598 5.253 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(O)cc2)n2nc(-c3ccccc3Cl)nc2N1 940794 VLJRKTGNJGSUGE-QFIPXVFZSA-N 457.921 5.232 0 40 JKAB CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1N1CCN(c2cc(C)ccc2C)CC1 1341081 MOUOYZQEKGZJBO-UHFFFAOYSA-N 485.632 5.228 0 40 JKAB Cc1cccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)Nc2ccccc2Cl)c1 1352863 VKTZPKIPPMQMMR-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB CCCCCc1cc(OC(=O)CCCN(CC)CC)c2c(c1)OC(C)(C)[C@H]1CCC(C)=C[C@@H]21 1571584 AQPWWRKGDSHBSA-RPWUZVMVSA-N 455.683 7.058 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)/C(Br)=C/c1ccccc1 1809164 ZPLXBJYZSIVZEF-AQTBWJFISA-N 456.361 5.966 0 40 JKAB COc1ccc([C@@H](NC(=O)CCCCCCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 1839467 TVIUGFITPOPMDT-MHZLTWQESA-N 470.569 5.148 0 40 JKAB O=C1C(Nc2cccc(Br)c2)=C(Sc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1 1907293 ZNGGXTPTZRVXAW-UHFFFAOYSA-N 499.817 6.087 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1 1953585 BDGUEIQSIWZHJG-UHFFFAOYSA-N 480.351 5.066 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)cc3)nc2c1 2052207 SGKIQGRFSBUUNQ-UHFFFAOYSA-N 491.616 6.702 0 40 JKAB COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[C@@H](C(C)(C)C)C3 2066426 GRJUZZQNDHZGKZ-OAHLLOKOSA-N 456.633 5.172 0 40 JKAB COC(=O)c1c(C(C)(C)C)oc2c1cc(NS(=O)(=O)c1cc(C)c(C)cc1C)c1ccccc12 2184845 LWXGPSPPUNYPHU-UHFFFAOYSA-N 479.598 6.396 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)cc1 2234369 XYIQQAIFNKKZPL-UHFFFAOYSA-N 486.528 6.106 0 40 JKAB COc1ccc(CCn2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1OC 2239272 VFFAMFMCFFVSIP-UHFFFAOYSA-N 495.583 5.296 0 40 JKAB O=C(NC1CCCCC1)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 2278143 JFEOUFKPRIOIJE-HAVVHWLPSA-N 493.401 5.929 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1cccc(Cl)c1 2332813 SYTUGXZWDAAMKP-UHFFFAOYSA-N 492.387 7.082 0 40 JKAB CN(C)c1ccc([P@@](=O)(OC2CCCCC2)[C@@H](O)c2ccc(Br)cc2)cc1 2371633 QYRUKALMYIMHOV-JIPXPUAJSA-N 452.329 5.459 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)c(OC)c1 2450267 OJPHNQPIVKVUGQ-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C 2627448 JWUMIVGEMSIVHN-UHFFFAOYSA-N 460.584 5.412 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3cccc(C)c3)nc3c(oc4ccccc43)c2=O)cc1 2713461 ACRKAGWGKNTILY-UHFFFAOYSA-N 485.565 5.239 0 40 JKAB O=C1CCCN1CCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 2714549 ZLQWJBUEJGCIDR-UHFFFAOYSA-N 490.405 5.274 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)N1CCCCCC1 2720894 ULUBBLIQJQJPMF-UHFFFAOYSA-N 466.994 5.015 0 40 JKAB CC[C@@H](Sc1nc(Nc2ccc(F)c(F)c2)c2ccccc2n1)C(=O)Nc1ccc2c(c1)OCO2 2949042 RRDBYIXLYCHKPY-JOCHJYFZSA-N 494.523 5.890 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1Sc1ncc(C(F)(F)F)cc1Cl 3128170 CBUHZNUJECAZFW-UHFFFAOYSA-N 492.737 7.856 0 40 JKAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3216292 VGBYMSPTMDUILD-UHFFFAOYSA-N 495.375 6.144 0 40 JKAB Cc1cc2oc(=O)cc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3C3CCCC3)c2cc1C 3278783 XPEMBKUHWISDQI-UHFFFAOYSA-N 487.669 7.373 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](OC(=O)c2ccccc2C(=O)c2ccccc2)c2ccccc2)c1 3288081 DITFEWTYHHOIDO-MUUNZHRXSA-N 463.533 6.071 0 40 JKAB CCOc1ccccc1OC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12 3304168 FGZJJFPLNYUNKX-UHFFFAOYSA-N 459.498 5.546 0 40 JKAB Cc1cc(Br)c(OCc2ccc(-c3nnc4n3CCCCC4)cc2)c(Br)c1 3305023 WVOBXPYCLNGIED-UHFFFAOYSA-N 491.227 6.084 0 40 JKAB COc1ccc(-c2cc(C(=O)OCc3c(Cl)cccc3Cl)c3ccccc3n2)cc1OC 3318919 UCKHVEKONRRLCQ-UHFFFAOYSA-N 468.336 6.583 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cccc(OCc3ccccc3)c2)c(OC)c1 3346039 SJOKCXJXUXHTLE-NDEPHWFRSA-N 466.537 6.054 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ccccc2Cl)sc(C(=O)N(CC)CC)c1C 3380513 CDDXXHIAZNCKTG-UHFFFAOYSA-N 469.028 5.099 0 40 JKAB CC(=O)NCc1ccc(C(=O)CSc2nc(-c3ccc(Br)cc3)nc3ccccc23)o1 3444165 FZFOCOJKDHKHPP-UHFFFAOYSA-N 496.386 5.263 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1OC 3643647 LWWQBURBFRDYSF-QFIPXVFZSA-N 491.569 5.280 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccccc3n2)sc2c1CCCCC2 6159257 ZIDNTMMIYKPKTA-UHFFFAOYSA-N 454.617 5.781 0 40 JKAB Cc1n[nH]c(O)c1[C@@H](c1c(O)n[nH]c1C)c1cn(Cc2cccc3ccccc23)c2ccccc12 8400807 IEDDUUCBRAGPHC-UHFFFAOYSA-N 463.541 5.497 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cccc2ccccc12 8712830 OVGHVKRYEOEVLV-SFHVURJKSA-N 460.555 5.921 0 40 JKAB O=C(Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1)c1ccc(Br)cc1 8830915 ALYCNTNHRJEAGB-UHFFFAOYSA-N 476.421 5.026 0 40 JKAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc5c(Cl)cccc45)cc3n2)cc1 8832180 XKVCOAJZHXAQOB-UHFFFAOYSA-N 456.933 6.187 0 40 JKAB COc1cc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2Cc2ccc(F)cc2)ccc1O 8845385 KDYONYRWJRHLTO-RUZDIDTESA-N 493.922 5.343 0 40 JKAB CC[C@@H](c1nnc(S[C@H](C)C(=O)c2ccc(Br)cc2)n1Cc1ccccc1)N(C)C 8862374 PAEHXWAEMSXLND-UZLBHIALSA-N 487.467 5.465 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 8902791 HXMRFAAOFBHNCH-UHFFFAOYSA-N 475.570 6.207 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccc(O)cc2o/c1=N\Nc1ccc(Br)cc1 9113299 SYOOZDXAXUAYSF-VYIQYICTSA-N 480.318 5.090 0 40 JKAB COc1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccccc2Cl)cc1OC 9187321 CXJWAEWRFDIDKL-UHFFFAOYSA-N 451.931 5.851 0 40 JKAB Cc1nc(Cc2nnc(SCc3nnc(-c4cc5c(s4)CC[C@H](C(C)(C)C)C5)o3)o2)cs1 9253198 KILDLUZVIGFNJB-AWEZNQCLSA-N 487.676 5.980 0 40 JKAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccc4ccccc4c3)scc12 9381512 KRFHXZBSRVGRQB-UHFFFAOYSA-N 487.512 5.169 0 40 JKAB Cc1cc(C)c2c(CC(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)coc2c1 9430873 YZGDYZVSXAYHIS-UHFFFAOYSA-N 462.571 5.694 0 40 JKAB CCc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)[C@H](C)CC)c(Cl)cc12 9487965 SHWOFJFMOIEPLR-CMJOXMDJSA-N 471.937 5.255 0 40 JKAB CC[C@H](C)c1ccc(-n2c(S[C@H](C)C(=O)NC3CC3)nc3cc(Cl)ccc3c2=O)cc1 9509717 VUWBFIQFCIPPKC-LSDHHAIUSA-N 456.011 5.312 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1ccnn1C1CCCC1 9712195 ZOUJTLHSVUQUKN-UHFFFAOYSA-N 462.554 5.116 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)cc1F 9752475 WNNQIRYDKBXMOP-UHFFFAOYSA-N 451.523 5.436 0 40 JKAB CCOC(=O)c1cc(NCc2ccc(OCc3cccc(C)c3)c(OC)c2)ccc1N1CCOCC1 9907741 YXFNTSNZYPODEG-UHFFFAOYSA-N 490.600 5.208 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(CNC(C)=O)s4)cs3)[C@H](c3ccco3)C2)cc1 9951893 LJBYYJFYXDBVFZ-NRFANRHFSA-N 478.599 5.465 0 40 JKAB C[C@@H](C(=O)c1ccc(Cl)cc1)[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 10059222 RCWLIGLKJBNXAH-JMQGSBJISA-N 455.941 5.747 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)ccc1C 10111991 ASRNWZPZMLOONP-FQEVSTJZSA-N 464.631 5.893 0 40 JKAB Cc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N(C)C5CCCC5)cc4)sc3c2s1 10220616 MQWLCWJOBXKIMA-UHFFFAOYSA-N 486.644 5.030 0 40 JKAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)s3)cs2)cc1 10220674 YGPHNACVMGAABB-UHFFFAOYSA-N 494.019 5.191 0 40 JKAB O=C(c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCc2ccccc21 10449228 NXVUWXYLKRRAQR-UHFFFAOYSA-N 468.578 5.285 0 40 JKAB CS(=O)(=O)c1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc4ccccc4c3)sc2c1 10834955 FEQDGECMPCBBJZ-UHFFFAOYSA-N 472.591 5.700 0 40 JKAB COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)c4ccc(F)cc4F)cc3)s2)cc1 11797101 HRHCXOZHJDWBIR-UHFFFAOYSA-N 452.486 5.512 0 40 JKAB Cc1nc(N)nc(-c2ccc(OCc3c(Cl)cccc3Cl)cc2O)c1-c1ccc(Cl)cc1 11866175 YSZQVVYICOENTA-UHFFFAOYSA-N 486.786 6.946 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)cc1 11916209 LGHGOPDDUOVBBA-UHFFFAOYSA-N 481.504 6.038 0 40 JKAB Cc1c(F)cccc1NC(=O)C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)c2ccccc12 12372493 KENQARQLOWVEER-UHFFFAOYSA-N 454.423 5.977 0 40 JKAB Cc1cc(NC(=O)COc2ccc(C(C)C)cc2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1 12442348 NAQZJBRDYBSWHQ-UHFFFAOYSA-N 476.558 5.174 0 40 JKAB Cc1cc([C@H]2CCCN2Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)no1 12523422 IAPVLXHZFRUUMX-OAQYLSRUSA-N 451.983 5.815 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2S[C@H](C(=O)N(C)C)c2ccccc2)cc1 12557535 WACWSHMJTYTERH-VWLOTQADSA-N 472.614 5.178 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(-c2cccs2)nc2ccccc12 12562577 PQXWRFJJJOAXAW-UHFFFAOYSA-N 491.638 5.699 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2cccc(OCc3ccccc3)c2)n2ncnc2N1 12572376 GJFAMFUFFDZKQL-VWLOTQADSA-N 451.530 5.093 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Sc1nnnn1-c1ccccc1)c1ccccc1 12624622 SRBADXMJOQBSSA-LJQANCHMSA-N 489.910 5.807 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)c2ccc(Br)o2)c1 12775313 QTAVFFPRVQLKIO-UHFFFAOYSA-N 493.379 5.117 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)cc2C)c1OC 13026076 VBZWZOOWLUASNU-VWLOTQADSA-N 476.573 5.361 0 40 JKAB O[C@H](CN1CCC(CCCC2CCN(C[C@@H](O)c3ccccc3)CC2)CC1)c1ccccc1 13132764 UERUCEISLMQXAE-FQLXRVMXSA-N 450.667 5.048 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C3(c4nnnn4C4CCCC4)CCCCC3)cc2c1 13501244 ZNKQCXAIKJIJIP-UHFFFAOYSA-N 496.659 5.800 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4ccccc4)cc3c2)S(C)(=O)=O)cc1 13584142 QPYLAHNRLCWJPF-UHFFFAOYSA-N 450.585 5.428 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C(C)(C)C)cc1 13667821 JKDJMFPSAVJOHT-GOSISDBHSA-N 477.070 5.693 0 40 JKAB O=C(c1ccc(OCc2ccccc2Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13687727 GSPGBYVFKAUCRU-UHFFFAOYSA-N 497.038 6.466 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N(c1cccc(Cl)c1)S(C)(=O)=O 13712781 XCHQMZYRPMNIBZ-INIZCTEOSA-N 469.312 5.196 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)c1 13778701 BYUDYHWZQWGXMO-FYYLOGMGSA-N 469.766 6.353 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1C 13936172 UVWDTMFMTVKNII-UHFFFAOYSA-N 480.442 6.220 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc(Br)cc1 14071305 UFSFBHHBOKIGQH-UHFFFAOYSA-N 485.329 5.477 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 14152894 YJXUWBIJUDHRGF-UHFFFAOYSA-N 471.426 6.220 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(F)cc2)cc1 14153836 CYGGEHCWIPXALN-UHFFFAOYSA-N 476.957 5.020 0 40 JKAB O=C(CSCc1ccc(Br)cc1)Nc1ccc(CSc2ccccc2)cc1 14155537 OZLUQXCKPWZZML-UHFFFAOYSA-N 458.446 6.613 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c(Cl)c1 14273588 MXNAFCLNZJTDLE-UHFFFAOYSA-N 458.345 5.110 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2Cl)cc1 14412100 MTGZIMGGPQCFRR-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 14413143 KYXKXYUVGQVYRX-UHFFFAOYSA-N 480.630 5.489 0 40 JKAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)c12 14899117 KJRCBUXUEBVBFZ-UHFFFAOYSA-N 454.515 5.165 0 40 JKAB CCc1ccc(C(=O)COC(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2C)cc1 15980296 GYJNSRMYHWACDP-UHFFFAOYSA-N 489.540 6.954 0 40 JKAB CCOc1ccc(-n2c(CN[C@@H](CC)c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 16694701 IKZHWYHRZKMKSA-QHCPKHFHSA-N 492.417 5.788 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Br)cc2)N1CCc1ccccc1 16749778 RJSQUNCTEAUFTD-QFIPXVFZSA-N 460.327 5.343 0 40 JKAB CC(=O)N1N=C(c2ccc(Br)cc2)Sc2c1nc(C1CCCCC1)n2C(C)=O 16777910 BJTMVORCFAPFMG-UHFFFAOYSA-N 461.385 5.174 0 40 JKAB CCCN1CCc2c(sc3nc(SCc4ccc(OC)cc4)n(-c4ccc(C)cc4)c(=O)c23)C1 19947326 CNZMKUUTUZAQIC-UHFFFAOYSA-N 491.682 5.825 0 40 JKAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 20108170 RNLUMCRKBGSKLO-QHCPKHFHSA-N 472.994 5.554 0 40 JKAB CCOc1cc(C(=O)Nc2ccc([C@@H]3OCC(C)(C)[C@@H](C)O3)cc2)cc(OCC)c1OCC 20175656 VJRLNLUKCDDTOS-CRICUBBOSA-N 457.567 5.595 0 40 JKAB CCC[C@@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(Cl)c3)ccc2s1 20448196 KKSGKLRIWSBPHG-CQSZACIVSA-N 481.039 5.307 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 20484699 BVHUVCPPZMUUJA-HSZRJFAPSA-N 472.994 5.554 0 40 JKAB C[C@@H](C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccc(F)cc1)S(C)(=O)=O 20490567 RPLBMRDKLVGLFX-SFHVURJKSA-N 496.604 5.147 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 20492464 UNSUMQVGOARDJK-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CC(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1 21576838 WKINHGOXDZIIQT-UHFFFAOYSA-N 467.569 5.771 0 40 JKAB COc1cccc([C@H](CNC(=O)c2cc(C3CC3)nc3onc(C)c23)c2c[nH]c3ccccc23)c1OC 22196558 ARQODLWKDMJDKZ-QFIPXVFZSA-N 496.567 5.469 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 22512507 FRDMFDRUSMLOKK-UHFFFAOYSA-N 497.831 5.501 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1C 22539543 HYSNCGRRMPSIFO-NLFFAJNJSA-N 485.049 5.032 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4Cl)cc3)nc2c1 22752807 CPAUEINFSPNQBD-MRXNPFEDSA-N 494.016 6.554 0 40 JKAB c1ccc(OCc2nc3ccccc3n2CN2CCN(Cc3nc4ccccc4s3)CC2)cc1 22918093 GYICRZUYUVWACY-UHFFFAOYSA-N 469.614 5.000 0 40 JKAB Cc1ccc(OCC(=O)n2c(SCc3ccc(Cl)cc3Cl)nc3ccccc32)cc1 27018880 WYHWNSRGHNDQNF-UHFFFAOYSA-N 457.382 6.663 0 40 JKAB CCCCOc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2cc(C(=O)OC)oc2C)c(O)c1C 28629428 IRORQNPTNFQBSK-UHFFFAOYSA-N 452.429 5.643 0 40 JKAB O=C(Nc1ccccc1NC(=O)c1ccccc1I)c1ccc(Cl)cc1 30582410 LXFZSWPCCDECEQ-UHFFFAOYSA-N 476.701 5.449 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCSCc3ccccc3C)c2)cc1 30862746 SPFILLXTRWYOTN-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB Cc1ccc(C(=O)N[C@@H](N[C@H](NC(=O)c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1 31716271 KETRINJJULJWGI-LOYHVIPDSA-N 491.635 6.067 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2ccccc2OCc2cccc(Br)c2)c1 32707957 HTLDLBADQPQCJJ-UHFFFAOYSA-N 454.320 5.132 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1C(=O)CCc1nc(-c2ccsc2)no1 32815066 GNQCTLWSCQCEIU-QGZVFWFLSA-N 479.389 5.057 0 40 JKAB Cc1nc(-c2ccc(CCNC(=O)C[C@H]3Sc4ccc(C(F)(F)F)cc4NC3=O)cc2)cs1 32857768 FGAIOTLEPYVNGP-HXUWFJFHSA-N 491.560 5.299 0 40 JKAB Cc1ccc2nc(NC(=O)c3cc(S(=O)(=O)N4CCc5ccccc5C4)ccc3Cl)sc2c1 33498626 FOBAOQYAEYCLEW-UHFFFAOYSA-N 498.029 5.257 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 33715763 MTUIDTOBNJIVOY-JOCHJYFZSA-N 470.978 5.695 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=O)c2cc(Br)cc(Br)c2OC)c1 34921355 JMJFBKGVLWEHQI-UHFFFAOYSA-N 484.188 5.601 0 40 JKAB O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)S/C1=C\c1ccc(Br)o1 35647031 VXTBSIDUERPPIK-WDZFZDKYSA-N 451.651 5.606 0 40 JKAB COc1ccc(C(=O)c2sc3nc(-c4ccc5c(c4)OCO5)cc(C(F)F)c3c2N)cc1 36559183 PJFKURCOVNUKKG-UHFFFAOYSA-N 454.454 5.451 0 40 JKAB O=C1OC2(c3ccccc3-c3ccccc32)N(c2ccccc2)C1(c1ccccc1)c1ccccc1 38337828 KIJGVMUNSJQBTJ-UHFFFAOYSA-N 465.552 6.875 0 40 JKAB CCN(c1ccc2sc(C(=O)N(C)Cc3ccccc3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073683 IUCJJNYHBAXOTC-UHFFFAOYSA-N 494.638 5.397 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 57488082 LPLXITRWNIYYHO-UHFFFAOYSA-N 462.383 5.485 0 40 JKAB Cc1ccc(-n2nc(-c3nc(-c4ccccc4Br)no3)c3ccccc3c2=O)cc1C 64950052 JWJJXGINBBSBSG-UHFFFAOYSA-N 473.330 5.482 0 40 JKAB O=C(NCCCc1nc(-c2ccncc2)cs1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F 68846057 BNEJSFOVPDXTRG-UHFFFAOYSA-N 491.926 5.426 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3n(C)c2=O)C[C@H]1c1ccco1 95945928 RDNGWOJINVTGTG-NRFANRHFSA-N 459.933 5.540 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 102731220 NVTAQODLHBKFID-TZRRMPRUSA-N 497.378 5.833 0 40 JKAB CC(C)Oc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)cc3C(F)(F)F)CC2=O)cc1 103716289 RXTYEISYQZYDPF-CYBMUJFWSA-N 485.300 5.247 0 40 JKAB Cc1ccc([C@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12 104339869 YUBMKETXSPUJQN-BHVANESWSA-N 474.647 9.315 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(Br)cc1O 106687375 JQCBXIWSCYQJRA-IUXPMGMMSA-N 468.756 5.443 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2CC)cc(Br)c1OCc1ccc(C)cc1 108167630 GXVBFKGUSDWCGA-UHFFFAOYSA-N 468.391 6.550 0 40 JKAB CCOC(=O)c1c(NC(=O)C(C)C)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@@H]1C2 108236642 OFXGVCHURKWEDK-VBTKSVDCSA-N 481.658 6.098 0 40 JKAB biogenic CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 118912918 CKDZWMVGDHGMFR-QFJQCLQISA-N 456.755 8.740 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1Cc1ccccc1Cl 214083881 SRFQQEWAEVRNRI-YBFXNURJSA-N 463.864 6.855 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C(=O)N1Cc1ccccc1F 214366789 UWEJMHKIRCARCN-WGOQTCKBSA-N 469.537 6.794 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 222788431 QAEUOBDTSFZIAO-HSZRJFAPSA-N 493.475 6.002 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 222854865 GAACCBZKPKYXPR-INIZCTEOSA-N 451.007 5.044 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 222912310 YMZCVSUMSSOQAG-SANMLTNESA-N 497.466 5.948 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223026548 PGZALQPBFCWRPC-VWLOTQADSA-N 497.060 5.682 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Br)c(C)c1 223079693 CNTIBBCTWVLGRC-HXUWFJFHSA-N 489.454 5.087 0 40 JKAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223115659 UXXBPJHHJWWCEK-IVZQSRNASA-N 483.461 5.294 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(C)cc1 223144311 ZWLMNYCDHOIHHF-MSOLQXFVSA-N 477.468 5.182 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1C(C)C 223267571 UYBORZRVRFAQCZ-IBGZPJMESA-N 468.062 7.564 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)COc2ccc(C(C)C)cc2Br)cc1C(C)C 223328355 OTRGZLNRTULDAI-QGZVFWFLSA-N 462.428 6.269 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 223405844 XWDXKAADWRAPJI-VWLOTQADSA-N 479.020 5.112 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1 223409135 NWRZYALZQWEXHU-RTBURBONSA-N 460.422 5.087 0 40 JKAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223429075 GNTWDHCARCTDDB-SANMLTNESA-N 483.439 6.222 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(Cl)cccc1Cl 223453214 WMDXLONHYIYHJX-XMMPIXPASA-N 487.402 5.451 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 223558559 FSNXIIAQMLBOLK-NTFVMDSBSA-N 480.608 6.465 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 223752924 GEHSMHAHRMJXKU-DNQXCXABSA-N 495.435 6.365 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 223763328 PJODQNWVQOLMCB-AJTFRIOCSA-N 460.593 5.231 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223931394 JIJSVQOHLCGHCC-HSZRJFAPSA-N 463.449 5.876 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 224054454 GQEWUEMZQAECRN-INIZCTEOSA-N 451.007 5.044 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 224154082 YMLNZMJQWFTBIQ-LJQANCHMSA-N 495.461 5.867 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 224186690 WPOGVFLDEYMUSA-DEOSSOPVSA-N 471.041 5.510 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 224328591 RVPCDJNOMUMSOJ-FTJBHMTQSA-N 456.615 5.881 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 224421773 RCBVZCNDIBFFEO-VWLOTQADSA-N 497.010 5.413 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 224491732 AIXKSSBPROODLO-HSZRJFAPSA-N 493.500 6.093 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)c1 224544564 FVXWGHALPXOUFP-DNQXCXABSA-N 494.041 6.665 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1C(C)C 224634064 FPMAWHWSFZRTFG-WUFINQPMSA-N 482.653 7.050 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccccc3)o2)N1c1ccc(Oc2ccccc2)cc1 224649307 OWZBDBPFJSSDOG-URLMMPGGSA-N 489.600 7.311 0 40 JKAB CCc1ccccc1N(Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1)S(C)(=O)=O 224663043 FGINRWIGHUVNQR-UHFFFAOYSA-N 498.604 6.367 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224665766 CKEQVYOLVIEYBQ-FQEVSTJZSA-N 457.014 5.365 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1 224667029 KSCWDYFYVLBOQP-SXOMAYOGSA-N 468.626 6.315 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(C(C)C)cc3)S(C)(=O)=O)cc2)cc1C 224667607 KLQSECSNFSNXFR-UHFFFAOYSA-N 494.657 5.202 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)cc1 224677786 JLVJGBUPZBLUEQ-SXOMAYOGSA-N 468.626 6.742 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccn(C(C)(C)C)c3)cc2)cc1 224734809 NCVLWULZLVCXGR-KAYWLYCHSA-N 498.652 6.616 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc(F)c(Cl)c1 224808266 QJTVSPJCTAFVLS-UHFFFAOYSA-N 474.941 5.563 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 224876983 OLDQIEBUQVBDMO-AREMUKBSSA-N 463.021 5.437 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 224901687 SOTGKRBVEMWVFO-VWLOTQADSA-N 483.439 5.701 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Br)cc3)o2)cc1 224918102 BGMMPWNAEGCHKI-UHFFFAOYSA-N 463.331 6.422 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)C3(c4ccccc4)CCOCC3)c2)cc1 225060428 VBJMVOMZWXFOHX-UHFFFAOYSA-N 456.586 5.923 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(OCC)c(OCC)c1 225127537 PKEXYNLECXOKEY-XMMPIXPASA-N 468.638 5.059 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225292090 BFANLRFZDMCMTE-GDLZYMKVSA-N 468.641 5.627 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 225353408 VOLBUGSJJOMIJI-JWQCQUIFSA-N 490.032 5.885 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225401803 SLCCEGHXAGUHNG-RTWAWAEBSA-N 452.639 5.257 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)cc2)cc1OCC 225469722 XDCGNWAVJVZPPI-CNGOPUHISA-N 494.613 5.202 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225518398 WFAOGZNSHKTPER-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 225573688 RCMKWFHJIOXGIB-VWLOTQADSA-N 499.051 5.407 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225576766 GLFFEZUVADVTPQ-REWPJTCUSA-N 459.030 5.366 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225584567 RDHZHGQCADFTKR-UHFFFAOYSA-N 485.386 6.214 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)c1 225709661 XNJAWLNKLFUDMJ-IBGZPJMESA-N 491.495 5.180 0 40 JKAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225790864 RUFPVMFXHPHWTK-QGZVFWFLSA-N 487.046 5.064 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(N3CCC(C)CC3)cc(N3Cc4ccccc4C3)n2)cc1 225943772 PGPLYQCDKVZPMN-UHFFFAOYSA-N 472.662 5.028 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(Oc4ccccc4)n3)CCOCC2)cc1 226002496 PJIFJTUAFNTLOM-UHFFFAOYSA-N 472.973 5.096 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CC2CC2)C1 257245236 IOQLFXDKWMLWPU-HHHXNRCGSA-N 469.025 5.176 0 40 JKAB COCC(=O)N1CCC2(CC1)CN(Cc1cccc(-c3ccccc3OC)c1)C[C@H]2c1ccccc1 257258694 KVCMWZWTKGUMTM-NDEPHWFRSA-N 484.640 5.217 0 40 JKAB COc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 260710196 DPVFDVQBGPQLGA-HNNXBMFYSA-N 472.014 5.122 0 40 JKAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 408576936 YXXHCXSIKKWENE-DHZHZOJOSA-N 493.991 5.099 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc4ccccc34)c(Cl)c2)cc1 408581837 ARFFRZBTYLBBAU-UHFFFAOYSA-N 480.973 5.620 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1C)Cc1ccccc1 408618709 FEPMRNYQEMZJPB-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB CC(C)Oc1ccc(Br)cc1/C=C(/Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O 408635180 XRJPWEIPCADQPR-LICLKQGHSA-N 495.782 6.158 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3)cc2)c1 408639384 FRMYLZOEDTVIHH-GOSISDBHSA-N 497.422 7.209 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2cccc(C)c2C)cc1 408699243 SJJVGVYCCGPKHH-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(F)cc2)cc1Cl 408699297 SSFGSNYBMZOCSJ-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB COc1ccc(Br)c2c1-c1nc(Nc3ccc(Br)cc3)sc1CC2 408898515 WMHRRSYVBXHVQZ-UHFFFAOYSA-N 466.198 6.186 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C1=O 409009996 IZISQHBIKACSEE-BDFKGGEMSA-N 461.539 5.407 0 40 JKAB O=C1N/C(=C\c2ccc(OCc3cccc(F)c3)c(Br)c2)C(=O)N1C1CCCCC1 409083895 WLMQKIUQJYTOLJ-MOSHPQCFSA-N 473.342 5.393 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nnc2-c2ccc(Cl)cc2)cc1 409093846 AWADUNWFXYJUQP-UHFFFAOYSA-N 479.005 5.890 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2cccc(C)c2)cc1 409100143 QAXOYGDLHFXJOJ-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)c2ccccc21 409114869 QSXLXZKOSJKFKC-MOSHPQCFSA-N 464.359 5.944 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccco1)/C(=C/c1ccccc1Cl)c1ccccc1 409127428 HKEFUBMYVREDJK-HAVVHWLPSA-N 456.929 6.042 0 40 JKAB Cc1cc(C)c(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c(C)c1 409128207 DWSBWRUBURJWBH-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB Cc1cc(-c2ccc(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)o2)ccc1Br 409137390 WESCLCICQFFPEJ-JAIQZWGSSA-N 472.335 6.393 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1Cc1ccccc1 409202905 VCHFBDJVPICXIZ-WSDLNYQXSA-N 453.325 5.665 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1OC(C)C 409253615 USIHFZMVEVMDPW-YBFXNURJSA-N 473.367 5.036 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O 409328326 SGFCCGRQDCHIBR-LICLKQGHSA-N 495.782 5.176 0 40 JKAB COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 409354049 XFSVKRORDGIQMC-UDWIEESQSA-N 497.370 5.286 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)C2CCCCC2)c(C)c1 409367149 HEIOHPWKEXKUDB-UHFFFAOYSA-N 483.461 5.881 0 40 JKAB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)o1 409389455 BCOYTDHEEZYKCJ-FMCGGJTJSA-N 490.512 5.445 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 409411895 NBTFYDDFIWRWCD-UHFFFAOYSA-N 458.967 5.327 0 40 JKAB CC[C@@H](C)N=[S@](=O)(O)c1ccc(S(=O)(=O)N(Cc2ccccc2F)C2CCCC2)cc1 409415955 TZCIMJSPJQGVGL-QGZVFWFLSA-N 468.616 5.058 0 40 JKAB CN(CCOc1ccc(C(=O)O)c(OCCc2ccc(Cl)cc2)c1)C(=O)c1cccc(Cl)c1 585266067 CVKPIRYPOTXDFN-UHFFFAOYSA-N 488.367 5.464 0 40 JKAB CCOc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(C(C)C)C2=O)CC1 2037884848 ABBQHBHBNVHPKG-UHFFFAOYSA-N 492.660 5.350 0 40 JKAB COc1ccccc1NC(=O)c1ccc(-c2ccc(C(=O)Nc3ccccc3OC)cc2)cc1 683047 OMQRBWSYZUWSGO-UHFFFAOYSA-N 452.510 5.875 0 40 JKAB Cc1cccc2cc(CN(Cc3cccs3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c12 913588 GPWMGQDXBMIDFP-UHFFFAOYSA-N 492.544 5.308 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1cccc(Br)c1 1826372 MUGGRFMYRMSFTP-UHFFFAOYSA-N 477.745 7.316 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1cccc(I)c1 2053157 NCAUIQRRFIJINE-UHFFFAOYSA-N 474.685 6.005 0 40 JKAB CCc1ccc(NCc2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)cc1 2093862 FXVKVWKAJQGZNM-UHFFFAOYSA-N 493.214 7.104 0 40 JKAB CCOc1ccc(-c2nc(C(=O)NCCc3ccccc3F)cc3c2[nH]c2ccccc23)cc1OC 2120517 ZFFZIRWIOFOOJD-UHFFFAOYSA-N 483.543 5.902 0 40 JKAB biogenic COc1cc(NC(=O)COc2ccc(Cl)cc2Cl)ccc1-c1cc2ccccc2oc1=O 2121003 KWAIGLAADBDUKY-UHFFFAOYSA-N 470.308 5.793 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccncc3)c2C(=O)Nc2ccc(Cl)cc2)C1 2182395 FWDPGOLTUFNLPO-MRXNPFEDSA-N 468.022 6.452 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(C)cc1 2242210 MBUVXDWURYIVNX-UHFFFAOYSA-N 458.587 5.448 0 40 JKAB Cc1ccc(-c2nn3c(C(=S)Nc4ccccc4C)c(-c4ccccc4)c4c3n2CCCC4)cc1 2247765 KNPLOTUWLATQGZ-UHFFFAOYSA-N 476.649 7.211 0 40 JKAB COC(=O)COc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1 2335819 WELFBPZDMRTMNV-UHFFFAOYSA-N 454.313 5.899 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2c(C)cc(Cl)cc2Cl)cc1 2356045 WBIHOPBKVHMYEX-UHFFFAOYSA-N 455.341 5.766 0 40 JKAB CCOc1cc(-c2nc(-c3ccc(-c4cccc(OC)c4)nc3OC)no2)cc(OCC)c1OCC 2368087 NBUFLKXXFGPEHL-UHFFFAOYSA-N 491.544 5.679 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 2447646 ZPBAEAVYDBVORI-UHFFFAOYSA-N 498.317 5.872 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2ccc(C)c(F)c2)cc1 2452700 DAIMLXUSPKHOKH-UHFFFAOYSA-N 492.576 5.342 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)NCCC1=CCCCC1 2625550 ZZRGBMKEVSAELH-QGZVFWFLSA-N 451.567 5.012 0 40 JKAB CCc1c(C)sc2ncn3nc(-c4ccc(COc5ccccc5Br)o4)nc3c12 2808845 HAKWKEVYCFUDIN-UHFFFAOYSA-N 469.364 5.811 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C)c4)cc3N2)cc1OC 3012129 AAHRBLZVOCJLPA-OXQOHEQNSA-N 460.456 5.121 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(C)cc(C)c4)c3N2)cc1OC 3012489 DOCLUFTZFBVOQJ-WIYYLYMNSA-N 474.483 5.430 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1ccc(C(C)(C)C)cc1 3272134 DPGWIQDHHBZBKI-UHFFFAOYSA-N 497.715 6.228 0 40 JKAB COc1ccc(Cc2nnc(SCc3c(F)cccc3Cl)n2C2CCCCC2)cc1OC 3318191 RYEGIKNGUSIYLI-UHFFFAOYSA-N 476.017 6.476 0 40 JKAB COc1ccc([C@H]2c3c(C)nn(-c4ccc(Cl)cc4)c3N=C3N(c4ccccc4)N=NN32)cc1 3328391 SKPAABMVGVPRKA-QHCPKHFHSA-N 469.936 6.038 0 40 JKAB CCCc1ccc(C(=O)[C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2C)cc1 3341630 DFDIQLSTGWDQHV-SFHVURJKSA-N 477.029 6.664 0 40 JKAB Cc1ccc(C(=O)[C@H](Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c2ccc(C)cc2)cc1 3355394 LKCIWCICRREBIW-WIOPSUGQSA-N 489.666 6.519 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc2oc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc2c1 3423523 VOHISHSBTUPLBT-UHFFFAOYSA-N 497.882 6.053 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(-n3nncc3-c3ccccc3)cc2)cc(OCC)c1OCC 3582210 NOIOQVRLGUBHOK-UHFFFAOYSA-N 472.545 5.383 0 40 JKAB Cc1oc2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2c1C(=O)OCc1ccccc1 3656734 WYNCUIWTBQLMIW-UHFFFAOYSA-N 472.522 5.447 0 40 JKAB O=C(NC(Cl)=C(Cl)Cl)OCc1cccc(COC(=O)NC(Cl)=C(Cl)Cl)n1 4277543 VAOHTABHFBTHKO-UHFFFAOYSA-N 483.950 5.220 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@H](C(C)(C)CC)C4)cc1 6250980 NZQYDLFAJBDFEE-IBGZPJMESA-N 491.653 7.327 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1 6924736 SSIXTKQLYGJPNB-NYYWCZLTSA-N 483.749 6.571 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H](CO)[C@@H]([C@@]3(C)CC[C@H](OC(C)(C)C)C[C@]3(C)O)CC[C@]12C 8386979 AKVZSVSINCDHPZ-ANPONPDDSA-N 478.802 7.625 0 40 JKAB COc1ccc(/C=C2\S[C@@]3(SC(C(C)=O)=NN3c3ccccc3)N(c3ccccc3)C2=O)cc1 8438036 YVOLHSZPGFSVRF-LMTOTAIGSA-N 487.606 5.583 0 40 JKAB C[C@@H](NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)c1ccccc1 8444744 DKNGMEDSYHMMPF-XVSDVWIESA-N 493.327 5.797 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)c(C)cc1Cl 8610233 YVXPARPYTZHMDO-UHFFFAOYSA-N 456.999 5.205 0 40 JKAB COc1cccc(OCCCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c1 8754758 DJWIHWXVEHRORV-HSZRJFAPSA-N 469.585 5.420 0 40 JKAB Cc1c(CC(=O)N(C)CCc2ccccn2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 8764427 YUCNQMJRQLRYDS-UHFFFAOYSA-N 466.537 5.462 0 40 JKAB biogenic Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)c3)nc2c1 8831926 WCKZLVMFVBEBDL-UHFFFAOYSA-N 455.341 6.906 0 40 JKAB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1CCC1=CCCCC1 8836013 ZJHYPRMVPMNCPR-UHFFFAOYSA-N 453.590 5.420 0 40 JKAB Cc1cc(C)n2c([C@@H](CC(C)C)NC(=O)c3cn(Cc4ccccc4)nc3-c3cccs3)nnc2n1 8852422 SHYIRXYEEXSSFA-JOCHJYFZSA-N 499.644 5.232 0 40 JKAB COc1ccccc1[C@H]1[C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)CCC(=O)N1c1ccc(C)cc1 8900255 QWKKXPRKDHCYOZ-IGKIAQTJSA-N 471.557 5.085 0 40 JKAB CCOc1ccc(-c2cc(OC)c3c(C)oc(C)c3/c(=N/c3cc(OC)ccc3OC)c2)cc1 8917879 CMDXWFGDBAEQRN-RMLRFSFXSA-N 459.542 6.374 0 40 JKAB biogenic Cc1cccc(NC(=O)c2c(C)c(-c3ccccc3)nc3c(C)cc(Br)cc23)c1C 8919259 BEFXRIZMLXZRPA-UHFFFAOYSA-N 459.387 7.150 0 40 JKAB COc1cccc(Nc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)s2)c1 8965548 ITJCECINKYXGNA-KRWDZBQOSA-N 497.627 5.415 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C(C)C)ccc4o3)c2)cc1 9064777 LFSSKYPHNAIEIY-UHFFFAOYSA-N 459.571 6.013 0 40 JKAB CCOc1cc(-c2noc(CCCC(=O)Nc3ccc(F)cc3)n2)cc(Br)c1OC 9206579 BSKXEIADFIKHND-UHFFFAOYSA-N 478.318 5.007 0 40 JKAB Cc1cccc(C)c1NC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9234500 HFKHUSNIQZLEKD-GOSISDBHSA-N 461.949 5.201 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OCCO)cc2)cc1 9234644 PBLBQCFKJURPMY-ILBGXUMGSA-N 479.374 5.371 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C[C@H](c2ccc(Cl)cc2)N3)cc1 9345482 NQHDKVBNYNZTLM-PKTZIBPZSA-N 473.964 5.268 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)s2)cc1C 9365662 UDXRPVGTJCIKPE-UHFFFAOYSA-N 466.510 5.157 0 40 JKAB COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2[C@H]2CCCC[C@@H]2C)cc1 9561940 KQTOBYYWUJXAEV-UWJYYQICSA-N 461.591 6.047 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(COc3ccc(Cl)cc3)n2C)c2ccccc2)c1 9603131 WIWKIZCIWFAZBZ-XMMPIXPASA-N 493.032 6.136 0 40 JKAB CC(C)c1ccccc1-n1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nnc1-c1cccnc1 9603209 ZPPJZJARFCNJJD-HSZRJFAPSA-N 457.603 5.374 0 40 JKAB Cc1cccc(C)c1-n1nnnc1[C@H](Nc1ccc(Br)cc1)c1ccccc1Cl 9730817 RZEXVTYXRHFKNS-HXUWFJFHSA-N 468.786 5.897 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1 9892121 ALAZETUQDWNJDY-GOSISDBHSA-N 487.625 6.922 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 10325368 UIKHNSOFAHPTME-UHFFFAOYSA-N 454.567 5.476 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 12375841 ARDUKWUXPGGMNO-USXZWKKNSA-N 471.478 6.129 0 40 JKAB O=C(COC(=O)c1cc(-c2ccncc2)nc2ccccc12)Nc1nc(-c2ccccc2)cs1 12566491 NFZRHNZNHXLCEY-UHFFFAOYSA-N 466.522 5.216 0 40 JKAB O=C(COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)Nc1cc(Cl)ccc1Cl 12569760 KVVSTZSGBKCAKQ-MHWRWJLKSA-N 450.318 5.917 0 40 JKAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)ccc21 12595273 PGGQGMDOCNTZOX-GOTSBHOMSA-N 454.551 5.728 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1cc(Cl)cc(Cl)c1 12700460 JQKSYQKFKASODQ-NSHDSACASA-N 453.420 5.691 0 40 JKAB Cc1cc2cc(CN(CCc3ccccc3C)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1C 12704746 SQUUVUDFHHMCTC-UHFFFAOYSA-N 453.586 5.408 0 40 JKAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1Br 12768067 PJSLZYPPHJNMLL-UHFFFAOYSA-N 499.386 5.025 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 12944347 NWAZDPSFLPVTGI-UHFFFAOYSA-N 485.396 5.618 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1cccs1 13042356 CJJKYYSYIABMNK-HFZDXXHNSA-N 476.642 6.486 0 40 JKAB Cc1sc2nc(-c3cccnc3)nc(N3CCN(c4ccc(F)cc4)CC3)c2c1-c1ccccc1 13062752 OEIOIFPQGGUJQD-UHFFFAOYSA-N 481.600 6.194 0 40 JKAB COc1cccc(-c2nc(-c3ccc(-n4nncc4-c4ccc(Br)cc4)cc3)cs2)c1 13146043 CLBRKLGXHDVPTI-UHFFFAOYSA-N 489.398 6.496 0 40 JKAB CC(C)(C)c1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccncc2)cc1 13301454 BQKKKOQUJIYYJK-UHFFFAOYSA-N 491.591 5.865 0 40 JKAB Cc1ccc2cc(CN(Cc3cccnc3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1C 13499132 DYFBZFATAJWHQX-HHHXNRCGSA-N 499.663 5.431 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500590 FEYGIOYZAGUQAK-HHHXNRCGSA-N 484.648 5.322 0 40 JKAB CCc1ccc2nc(Cl)c(CN(CCc3ccc(OC)cc3)C(=O)c3ccccc3)cc2c1 13562003 OOQDLHXDGXGZQG-UHFFFAOYSA-N 458.989 6.344 0 40 JKAB O=C1C[C@H](c2cccs2)Cc2nc3nc(SCc4ccc(Br)cc4)nn3cc21 13634403 DJSQFACBBHNJRJ-CYBMUJFWSA-N 471.405 5.153 0 40 JKAB COc1ccc(-c2nn(Cc3cccc(C)c3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 13960643 FWTQUVOCDRRIEQ-UHFFFAOYSA-N 458.558 5.917 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14272052 YKELMYXEADJBGW-UHFFFAOYSA-N 471.453 7.815 0 40 JKAB COc1ccc(-n2c(SCC34CC5CC(CC(C5)C3)C4)nnc2-c2ccccc2)cc1OC 14357499 PYUFJQQLRKNEEZ-UHFFFAOYSA-N 461.631 6.260 0 40 JKAB COc1cc(/C=C(/C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3s2)ccc1OC(F)F 14361338 ZEGXBDMBSYIHAL-ATVHPVEESA-N 486.927 6.739 0 40 JKAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 14400874 SNFQQLZHYSRUOU-ZDUSSCGKSA-N 483.348 5.339 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccccc1Sc1ccccc1)S(=O)(=O)c1ccccc1 14412138 AEDOZNZYQREWIC-UHFFFAOYSA-N 488.634 5.980 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccc(C)cc3)c(C(=O)Nc3ncccc3C)n2)cc1 15835380 LILOHUZUCFHIOD-UHFFFAOYSA-N 472.639 6.493 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1nc2ccc(Cl)cc2s1 16194473 XTXPSNLPUWNZEQ-UHFFFAOYSA-N 476.577 5.736 0 40 JKAB Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)OCc3c(Cl)cccc3Cl)c1)C2=O 16266124 APMLPVLNCLMXGF-UHFFFAOYSA-N 491.330 6.008 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]32)c2ccc(C)cc2)cc1 16291663 SQOQKSNNDLOWJL-AVKZGCRPSA-N 475.544 5.456 0 40 JKAB Cn1nnnc1SCCNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12 16363639 KMLUOVUYFRBDQG-UHFFFAOYSA-N 474.417 5.131 0 40 JKAB C[C@@]12CC3CC(NCc4c(OCc5ccc(Cl)cc5Cl)ccc5ccccc45)(C1)C[C@](C)(C3)C2 16605723 YDCDGZHEGMYONF-ZVCXAUKASA-N 494.506 8.564 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2ccc(Cl)cc2)cc1 16788898 VMSLDHGKXGAMFX-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB O=CN(Cc1ccco1)[C@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC[C@@H]2Cc3ccccc3C[C@@H]2C1 16949523 GWZGSINBVRBAAK-AOIFBALJSA-N 486.656 5.277 0 40 JKAB O[C@H](CSCc1ccc(Br)cc1)[C@H](O)CSCc1ccc(Br)cc1 19625390 XBCISJRHBNJRHB-QZTJIDSGSA-N 492.298 5.100 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 20049714 CBNBZTDZFVYUCF-DEOSSOPVSA-N 485.049 5.728 0 40 JKAB CCc1ccc(-c2nc(SCC(=O)NCc3ccco3)c(-c3ccc(OC)c(OC)c3)[nH]2)cc1 20182336 ORUPOOPXXGKJCK-UHFFFAOYSA-N 477.586 5.325 0 40 JKAB O=C(c1ccccc1OCCOc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20347261 XSUIWIYVNLPOGU-UHFFFAOYSA-N 492.619 5.692 0 40 JKAB CCCCc1nc2sc3c(SCCN4CCOCC4)nc(SC)nc3c2c2c1CCC2 20392314 LKCKBAZEELZPHN-UHFFFAOYSA-N 474.721 5.217 0 40 JKAB CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C 20411036 AGJMWDANXUULDD-UMKUADMDSA-N 471.682 5.035 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3ccc(Cl)cc3Cl)c2)cc1 20488433 ZYWUEYHIBLCMHZ-UHFFFAOYSA-N 483.804 5.686 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(C(C)C)cc1 21005709 PPNZXQHTYYXXCS-MHZLTWQESA-N 467.569 6.158 0 40 JKAB Cc1ccc(Nc2nc(C)c(NC(=O)c3ccccc3Cl)c(Nc3ccc(C)cc3)n2)cc1 21153010 CWQONOXRODIIFM-UHFFFAOYSA-N 457.965 6.795 0 40 JKAB C[C@@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1Cl 21937210 YCGDMTZWSLNANX-OPAMFIHVSA-N 489.000 5.302 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cccc(OCc2ccc(Cl)cc2)c1 22110802 PLTXCWFPCAVOQS-UHFFFAOYSA-N 452.967 5.592 0 40 JKAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 22708092 KQCLQYWGFRJSQM-UHFFFAOYSA-N 472.422 6.326 0 40 JKAB CC(C)CCn1c(COc2ccccc2)nnc1SCc1csc(-c2ccc(C(C)C)cc2)n1 23994968 FJWNOQOPHQJRSD-UHFFFAOYSA-N 492.714 7.442 0 40 JKAB Cc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(C(F)(F)F)nc2N3)cc1 27026703 SIQLVUMKYLVDLG-RPWUZVMVSA-N 474.486 6.474 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CNc3ccc(C)cc3)cc12 28296712 SATWVDVJJRVAPF-DEOSSOPVSA-N 472.585 5.584 0 40 JKAB CC(C)(C)c1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCCCC2)cc1 28402875 NBSLEGAAIQMTSU-JOCHJYFZSA-N 467.009 5.701 0 40 JKAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 30751666 AFMJVRYUCPETGO-NRFANRHFSA-N 458.967 5.245 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 32072808 ZXINUMHZQJKYOC-FQEVSTJZSA-N 452.769 5.072 0 40 JKAB CCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)ccc3o2)cc1 33734969 VUEHRRYMGXWZBK-UHFFFAOYSA-N 495.604 7.061 0 40 JKAB COC(=O)c1ccc(OCc2ccccc2)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 34556801 YRJYQILAWNHFTB-HHHXNRCGSA-N 459.630 6.693 0 40 JKAB CCCCOc1ccc(C2=NN3[C@H](c4ccc(C(C)(C)C)cc4)Oc4ccccc4[C@H]3C2)cc1 36352167 OQZQVVBLRPEWEC-PXJZQJOASA-N 454.614 7.405 0 40 JKAB CCOc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc12 44165737 PWWWJVYJTTVEGH-UHFFFAOYSA-N 476.504 5.718 0 40 JKAB CCc1ccc(Cn2c(SCc3ccccc3Cl)nc3c(sc4ncccc43)c2=O)cc1 45923894 RXMGTROCKAFCOZ-UHFFFAOYSA-N 478.042 6.563 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)C(C)(Cl)Cl)[C@H](c3ccc(Cl)cc3)[C@@H]2C1 59364970 JTSFZSHMMZBZQD-ADCUBNJOSA-N 496.265 7.556 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 59557273 ZVJDZXKMQWGJDM-UHFFFAOYSA-N 470.400 5.577 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3cccc(C(C)C)c3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237533 SSJRXEIBAHCEFN-UHFFFAOYSA-N 450.539 5.016 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)c1 67240012 CAJDKZMXFUOUED-UHFFFAOYSA-N 493.635 5.705 0 40 JKAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2=O)cc1 71768934 KRRISDWYWHGSCF-UHFFFAOYSA-N 493.913 5.298 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@H]2CCCCN2C(=O)OC(C)(C)C)cn1)C1CCCCC1 72215710 CIANFFCDBVMRQV-OAQYLSRUSA-N 459.631 6.618 0 40 JKAB CC(C)c1ccc([C@@H]2C[C@@H](c3cc(Br)ccc3OC(F)F)n3nnnc3N2)cc1 72332430 BNNXXLMLYNBKGT-IRXDYDNUSA-N 464.314 5.307 0 40 JKAB C[C@@]12Oc3ccccc3[C@@H](NC(=O)N1c1ccc(F)cc1)[C@H]2C(=O)Nc1ccc(Cl)cc1 72333159 OAAIAPMUIVLIMR-IMSXRSKXSA-N 451.885 5.114 0 40 JKAB O=C(O)CC/C(=C/c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1nc2ccccc2s1 96767648 NGGZCKMYPFQIAA-QINSGFPZSA-N 464.528 5.551 0 40 JKAB Cc1ccc(C(=O)[C@]2(C)[C@H]3c4ccccc4OC(=O)[C@@]32C(=O)Oc2ccc(Br)cc2)cc1 100196150 GKTYJXHLNRCVOJ-NYMACZPPSA-N 491.337 5.255 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4C[C@]5(C)C[C@@H]4CC(C)(C)C5)c3n2)c1 100605118 RXAJVKRNCZWMGM-UPCLLVRISA-N 472.511 5.465 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@H](C3=C(c3ccc(F)cc3)c3ccc(F)cc3)[C@H]2C(=O)N1c1c(F)cc(F)cc1F 101003550 BRZVXHAFVVBIFJ-PIYXRGFCSA-N 493.431 5.806 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 101115057 RXRSUVOXIXUHML-TYGXQLQZSA-N 470.198 5.282 0 40 JKAB CCc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(Nc3ccc(Cl)cc3)c2c1 101148062 NBKAKENRSCXPTC-UHFFFAOYSA-N 450.991 6.644 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Oc1ccc(C(=O)c2ccc(F)cc2)cc1 102230938 IKMMCQJVNVYBIK-IMWZJCIKSA-N 471.366 6.086 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 102760642 ZYRXTCLITDHOAN-NJYVYQBISA-N 488.849 5.290 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SCn2nnc3ccccc3c2=O)cc1 104386255 UYTYJAAIKYDTOW-PCLIKHOPSA-N 495.608 5.358 0 40 JKAB C[C@@H]1[C@@H](NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CCC[C@H]1C 108865906 LCDFURMWZBNWHD-VKJFTORMSA-N 456.995 5.714 0 40 JKAB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](CCC)C(=O)O)C2=O)cc1OC 110708565 FGTYSBPZOWEEFI-XNRJHPMHSA-N 493.691 6.278 0 40 JKAB Cc1ccc(CN(C(=O)CCSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222553205 AFVIEZWUIMBBAP-MUUNZHRXSA-N 488.697 5.890 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 222587738 UAPRFUDZRVXFII-NDEPHWFRSA-N 468.572 5.298 0 40 JKAB C[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 222910550 XSNQGQHJHUCACO-LJQANCHMSA-N 483.033 5.292 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 223084524 POUTXRLGRMMWLJ-SANMLTNESA-N 460.643 5.004 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1C[C@@H]1CCCO1 223321102 RHLUQFSFCNBXJX-HRNNMHKYSA-N 454.599 5.177 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 223360443 GYLROBOENWUFQJ-HXUWFJFHSA-N 451.394 5.094 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 223377767 VDFNJKOKYVRZEL-QGZVFWFLSA-N 467.462 5.728 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 223434500 YSRDQPUIGUBRAE-QFIPXVFZSA-N 462.993 5.360 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1C 223439181 QFGIRVDDICSRTE-LJQANCHMSA-N 463.043 5.321 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)cc1 223531554 DNFNTBBWCSNYKE-ZEQRLZLVSA-N 458.612 5.702 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223711378 XFAKNHQWTGATNZ-RUZDIDTESA-N 499.655 5.345 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223793626 XRQKDSVIYDJPQS-IBGZPJMESA-N 459.055 5.358 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)cc1 223869664 SCEFKTKGZIRDRS-JWQCQUIFSA-N 456.571 5.154 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 224064232 ZYKWGEOQPUNTQW-UHFFFAOYSA-N 485.477 5.904 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)cc2)S(C)(=O)=O)c1 224070108 UQTJAJDKZVHNSO-UHFFFAOYSA-N 494.657 5.068 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 224192917 NUOPBRVBQDOZIE-VWLOTQADSA-N 497.466 6.091 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 224194975 GXNVOMREZJCGLV-ZEQRLZLVSA-N 467.623 5.968 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)C 224239465 TXHYIYPMTNOCIC-VWLOTQADSA-N 450.623 5.363 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 224493331 MWQWDXXNNGAWPB-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CC(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1 224627813 KFPQDYQJIQHCRT-CLJLJLNGSA-N 454.599 6.433 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224789437 XJGWZJVYNKWIRK-MHZLTWQESA-N 493.022 5.721 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)c1ccc(F)c(Cl)c1 224809240 WDJIOKISBFKTNF-UHFFFAOYSA-N 495.403 5.071 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 224856983 PUAQMEQTCWAKOS-UHFFFAOYSA-N 484.883 5.073 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1 224881937 WVNQBPMNCOLHJC-DHIUTWEWSA-N 491.956 5.576 0 40 JKAB CC(C)Oc1ccc(N(Cc2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2)S(C)(=O)=O)cc1 224907491 SSENHRSXMBKZFP-UHFFFAOYSA-N 474.667 5.385 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 225094237 JOGRRLGLRBUEEQ-RUZDIDTESA-N 455.042 5.837 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(C)cc1 225119368 IJFRYUAKTNINIK-HHHXNRCGSA-N 464.650 5.719 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)C 225260644 XDFCZEOKPVJKFM-LJQANCHMSA-N 489.454 5.285 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 225274946 VQXAFESVQBDSLH-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225275858 IYTZKORUPWTFPP-OALUTQOASA-N 477.476 6.381 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225453973 KPGQTNRWOVMPDM-ROUUACIJSA-N 481.489 5.601 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1 225581849 ADXKIMHWTBFDLV-CLJLJLNGSA-N 473.646 5.308 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225650317 JDZWVRFKCNLHQN-ZDUSSCGKSA-N 476.231 5.785 0 40 JKAB O=C(Nc1ccc2sncc2c1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225863035 PNCSFAKATRMURC-UHFFFAOYSA-N 484.002 5.344 0 40 JKAB CN(c1ccc(CC(=O)Nc2cccc(Br)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225987241 DRBLDVFTQFVKJK-UHFFFAOYSA-N 493.810 5.109 0 40 JKAB O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1cc(Cl)ccc1Br 227149585 SDGDMMBQHBVCJG-UHFFFAOYSA-N 469.766 6.047 0 40 JKAB CCOc1ccc(Cl)cc1C(=O)c1sc2nc(C(F)(F)F)c3c(c2c1N)CCCC3 257173444 NOPKOMLADIZRFJ-UHFFFAOYSA-N 454.901 6.059 0 40 JKAB C[C@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCc3cccc(Cl)c3)CC(=O)O)ccc2O1 257244183 IKGAKQILBXOPLO-MHZLTWQESA-N 463.961 5.046 0 40 JKAB Cc1nccn1Cc1cccc(C(=O)N2CCC[C@@H]2c2ccnc(-c3ccc(Cl)cc3)n2)c1 257257637 KQMHHRBAUYPYRV-XMMPIXPASA-N 457.965 5.328 0 40 JKAB Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2nccn4cccc24)C3)cc1NCc1cccnc1 257258758 KVKQQUJWAHIVEQ-DQEYMECFSA-N 465.601 5.276 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2cc(F)ccc2F)C1 257283546 OYUMJAHZMYFBDS-JWQCQUIFSA-N 486.946 5.002 0 40 JKAB COc1cc(CN2CCC(COc3ccc(C)cc3C)(OC)CC2)ccc1OCCCn1ccnc1 257297786 RIUDTGBTUKKCEM-UHFFFAOYSA-N 493.648 5.038 0 40 JKAB Cc1ccccc1Cc1cccc(C2CCN(C(=O)c3cccc(N4CCOCC4)c3C)CC2)n1 257297797 RIVJVOBKKHEKRL-UHFFFAOYSA-N 469.629 5.146 0 40 JKAB COc1ccc(CN(C(=O)COc2ccc(Cl)cc2C(=O)O)[C@H](C)c2ccccc2)cc1OC 257329807 XLPUPYSNZGVHIY-QGZVFWFLSA-N 483.948 5.224 0 40 JKAB COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]12C 257348767 IQSIHGTXMZKONQ-ZHHWVDEPSA-N 490.681 5.708 0 40 JKAB C[C@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCC[C@H]2C)n1)c1ccccc1 260720927 VDHOCMCWHQVOEJ-UXHICEINSA-N 452.672 5.283 0 40 JKAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 260833552 YXKCMFRDRYPECB-CABCVRRESA-N 482.249 5.946 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)cc2)S(C)(=O)=O)c1 260932780 MYHGEVRYNLBPRX-JOCHJYFZSA-N 490.669 5.639 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2cc(Cl)ccc2Cl)cc1 408542737 AEYCJECFLIOVLH-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB COc1cc(C(=O)Nc2ccccc2F)cc(I)c1OCc1ccc(C)cc1 408551790 GECPRPMRPKVLQR-UHFFFAOYSA-N 491.300 5.579 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(OC)cc3)c(OCC)c2)cc1 408554389 DPIYYUJVEMCOLR-UHFFFAOYSA-N 450.535 5.122 0 40 JKAB O=C1CS[C@H](c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)N1c1ccc(Cl)cc1 408558184 QIKHHBFGMYULLL-JOCHJYFZSA-N 499.246 7.658 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(NC(=O)NCC(C)C)cc3)ccc21 408597378 VDQIXEKATJDPEQ-UHFFFAOYSA-N 464.591 5.393 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)c2ccc(C)c(C)c2)cc1 408617228 FJNBMMQXVIRXJP-UHFFFAOYSA-N 498.648 5.713 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc(OC)c(OC)c2)cc1 408626067 LAZZNAJZJYMHPN-UHFFFAOYSA-N 482.385 5.415 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(Sc4ccc(C)cc4)o3)C(=O)O)o2)c1 408631036 BRODBUGWSRMOBZ-MOSHPQCFSA-N 496.566 6.024 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)sc2n1 408636384 PHGIGYUAIZFKKV-UHFFFAOYSA-N 486.972 6.328 0 40 JKAB CSc1nc(N2CCCC2)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)sc2n1 408637070 WZGXHKUTFUKLIJ-UHFFFAOYSA-N 478.668 6.417 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4Cl)C3)c2)c(C)c1 408639707 HCLUUZKGUVHAEG-IBGZPJMESA-N 461.949 5.201 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cccc2ccccc12)Nc1ccc(Oc2ccccc2)cc1 408656617 FYABAFRIHRYMDU-UHFFFAOYSA-N 468.509 5.533 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 408667318 QDZSAWIVSVVZBS-KDSXSNECSA-N 479.573 5.302 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408679657 JGZABPJAAGKYLU-FQEVSTJZSA-N 462.930 5.076 0 40 JKAB CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408679714 KDPGCOYKLGNFPT-UHFFFAOYSA-N 472.994 5.456 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nc2-c2ccccc2)c1 408696381 AQUORSUCOQALTE-UHFFFAOYSA-N 475.390 6.381 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408696518 AJVZPCPEQAPECZ-UHFFFAOYSA-N 478.166 6.800 0 40 JKAB COc1cc(-c2nc(O)c3c(C)c(C)sc3n2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408807399 CHJGGVKJNBRWOZ-UHFFFAOYSA-N 495.815 7.229 0 40 JKAB CCCc1sc(NC(=O)c2ccc(Cl)cc2Cl)nc1-c1cc(OC)cc(OC)c1 408821381 GWYDTBHNTWGJDV-UHFFFAOYSA-N 451.375 6.339 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Oc3ccccc3/C=C3/N=C(c4ccco4)OC3=O)sc2c1 408844358 NQNWIUKVBUQAQU-FOWTUZBSSA-N 463.898 6.020 0 40 JKAB O=C(CSCc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408920834 OXRGRISGKRUSET-UHFFFAOYSA-N 464.971 5.152 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C/c2ccc(OC(=O)c3c(F)cccc3F)cc2)C(=O)O1 409009163 BTMXGPCGNGFBAG-YBFXNURJSA-N 469.827 5.191 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1 409012869 JBNMDJPOTOTUMH-LLVKDONJSA-N 454.335 5.256 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccncc2)cc1C 409098493 IPIQIICKZOJGDC-UHFFFAOYSA-N 483.519 5.696 0 40 JKAB CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)c2ccccc21 409109543 GZZPNAFJIVGJFS-BKUYFWCQSA-N 478.386 6.252 0 40 JKAB CCc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409113584 HPSVMUZIPMAALD-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 409178098 GIMNZNOLOARAIL-UHFFFAOYSA-N 475.035 5.879 0 40 JKAB Fc1ccc(NCc2cc(Br)c(OCc3ccccc3F)c(Br)c2)cc1 409201704 PEMPAKPYWOHSLS-UHFFFAOYSA-N 483.150 6.681 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1ccc(Cl)c(C(F)(F)F)c1 409270664 GUYHVBIRIDUDBO-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 409351479 WREOSTIKUBSGET-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)c2ccccc21 409360891 QNMCCTJCAGPGLD-IWIPYMOSSA-N 469.566 5.880 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(OC)cc1 409365138 YWZCLLGBRSWFHE-UHFFFAOYSA-N 497.473 5.778 0 40 JKAB O=C(CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1)Nc1ccccc1F 409411739 KTCJRUDTBIQHDA-UHFFFAOYSA-N 499.365 5.272 0 40 JKAB COc1cccc2cc(C(=O)N3CCC[C@@]4(CCCN4Cc4cc(F)ccc4F)CC3)oc12 585100378 KNPXOZIVBSFIKZ-AREMUKBSSA-N 454.517 5.381 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CC[C@](C)(Cc2ccc(Cl)cc2)O3)cc1 585267340 KNXDXAYCXLRGKA-MUUNZHRXSA-N 477.988 5.702 0 40 JKAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)COc1ccc(Cl)cc1)CCOCCO2 643573318 AUMKDQUHEJTELS-UHFFFAOYSA-N 480.004 5.310 0 40 JKAB CC(C)c1ccc(NC(=O)CN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cc1 643589206 QKDIWSCITFISDN-UHFFFAOYSA-N 491.676 5.142 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC=C2[C@H]4[C@H](C)[C@@H](C)CC[C@@]4(C)CC[C@@]23C)[C@]1(C)C(=O)O 1529050391 YJBVHJIKNLBFDX-CYGNBMQTSA-N 498.748 7.660 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c1 1614467064 FHVRGUDAYULVOA-YLECIZBVSA-N 463.618 5.735 0 40 JKAB CCOc1ccc(/C=C(/NC(=O)c2cccc(Br)c2)C(=O)N2CCCCCC2)cc1 709051 YXYYMWNSIFHHGX-CJLVFECKSA-N 471.395 5.021 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 865659 COQHLNPLPBLQSK-HZPDHXFCSA-N 497.290 5.375 0 40 JKAB O=C(CSc1nnc2c3ccccc3n(Cc3ccccc3Cl)c2n1)Nc1ccccc1 869084 WTVBJYMURHOSNY-UHFFFAOYSA-N 459.962 5.412 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2cccc(OC)c2)c1C 871517 OIEIHBJNVWPCJO-UHFFFAOYSA-N 458.923 5.010 0 40 JKAB COc1ccc(CCNC(=S)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C2CCCC2)cc1OC 879014 HVZBRRXGTCDMRV-UHFFFAOYSA-N 493.673 5.024 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2-c2ccccc2)c1 898692 WTAZPGMSEMREBU-UHFFFAOYSA-N 461.566 5.366 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccc(CC)cc2)cc1 921374 UVYUXFPQLUMKET-HHHXNRCGSA-N 486.616 5.275 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 922031 XNBMPMHDDDTYGN-MHZLTWQESA-N 476.642 5.518 0 40 JKAB COc1ccc(Oc2coc3cc(OCC(=O)Nc4ccccc4C(F)(F)F)ccc3c2=O)cc1 950229 JWSFTIAZIOUVPT-UHFFFAOYSA-N 485.414 5.630 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)c1 976872 UEAKOYHBUIMBPU-UHFFFAOYSA-N 464.978 5.539 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccc(F)cc1 1302943 MXXMWMNWQYSCTJ-JOCHJYFZSA-N 499.970 5.192 0 40 JKAB CCCCOc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1 1782017 NWQHVLLIEPMTKP-UHFFFAOYSA-N 457.242 6.546 0 40 JKAB Cc1nc(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)c2c3c(sc2n1)CCCC3 1802681 NUDJRBRSVDIGSZ-LJQANCHMSA-N 486.062 5.846 0 40 JKAB COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccccc3Br)cc12 1835881 KVSCPXMLIRNZDA-UHFFFAOYSA-N 498.167 5.648 0 40 JKAB biogenic O=C(CSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1)Nc1cccc(Cl)c1 2083633 FVXXLMCNXLNFRG-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB CCCC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(OC)cc3)[C@H]2c2c[nH]c3ccccc23)cc1 2138883 UTEIWULMHVOHJQ-LJAQVGFWSA-N 495.583 5.843 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccc(Cl)cc1Cl 2241570 IXTUBGGZJADDBS-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB CCCSc1nc(SCc2ccc(Cl)cc2)c2c3c(sc2n1)COC(C)(C)C3 2336245 ZMCLYANPFQQJEX-UHFFFAOYSA-N 451.082 6.990 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cccc(Cl)c1 2339768 IAAWRZYZFDMFNS-UHFFFAOYSA-N 464.978 5.445 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1 2378781 YWPBICHAGFCABT-UHFFFAOYSA-N 457.338 6.820 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1ccc(Cl)c(Cl)c1 2381423 GAYXOYHENKOCJJ-UHFFFAOYSA-N 460.346 5.019 0 40 JKAB Cc1ccc(-c2cc(/C=C/[C@]34NC(=O)CN3c3ccccc3C4(C)C)n(-c3ccccc3)n2)cc1 2442401 ZVXSQFXISSPUEP-AOKSPJGYSA-N 460.581 5.485 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 2450047 BLRYYEZCOSIGRJ-UHFFFAOYSA-N 497.451 7.095 0 40 JKAB COc1ccc(-c2nc(-n3ncc(-c4ccsc4)c3N)sc2Sc2ccc(Cl)cc2)cc1 2509193 WYNOKJFPWTXSML-UHFFFAOYSA-N 497.070 7.120 0 40 JKAB O=C(Nc1ccc(-n2cnc(Cl)c2Cl)cc1)c1cccnc1Oc1ccc(Cl)cc1 2543380 QOBXOKYFVMILBO-UHFFFAOYSA-N 459.720 6.272 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)NCc3ccccc3Cl)c3ccccc3n2)cc1OC 2616812 NWTWAORWMNITGR-UHFFFAOYSA-N 490.943 5.046 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccccc3Cl)o2)c2ccccc2)c1 2633087 CXVVPYVLOQHGRH-FQEVSTJZSA-N 451.935 5.871 0 40 JKAB Cc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c1 2634070 STIWIQQLHSPGSA-GOSISDBHSA-N 472.570 5.150 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1 2656690 LDANLTLEFALQFW-UHFFFAOYSA-N 467.547 5.027 0 40 JKAB CCOc1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(OCC)cc1NC(=O)c1ccccc1 2663926 BYXPCJKXOANSAX-UHFFFAOYSA-N 472.463 6.007 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3c(C)c(-c4ccccc4)nc4ccccc34)c2C(=O)OC)C1 2737671 VPZSADBNYSOSOI-GOSISDBHSA-N 484.621 6.826 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCCC4)c3ccccc3n2)cc1 2745224 FAZBATBVYPGPAT-UHFFFAOYSA-N 485.609 5.982 0 40 JKAB O=C(c1ccc(COc2ccc(Cl)cc2Cl)cc1)N(Cc1ccccc1)Cc1ccccc1 2750361 ZJEUPTZVFZVVHG-UHFFFAOYSA-N 476.403 7.415 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3n2)cc1 3038173 ZNJBJSJCYDHLOQ-UHFFFAOYSA-N 452.436 5.017 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)cc1Cl 3207482 JBXFHXHNJQMALJ-UHFFFAOYSA-N 478.932 5.842 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCCc3ccccc32)cc1 3220337 VSUIHIGHIKKMMF-UHFFFAOYSA-N 484.625 5.328 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(C)c(Cl)cc2OC)cc1 3330419 KRLVOGSHRBUFQX-UHFFFAOYSA-N 474.966 5.109 0 40 JKAB CC(C)N(C(=O)COc1ncnc2sc3c(c12)CCCC3)c1ccc(Nc2ccccc2)cc1 3396008 QQLIVSJCHBDRQM-UHFFFAOYSA-N 472.614 6.134 0 40 JKAB O=C(Oc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1)c1ccccc1 4178585 HWYWVSVKZPGSLT-XQOSCOKLSA-N 471.512 5.302 0 40 JKAB CC(C)(C)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)cc1 6146040 ZARDLXCITBUFSQ-UHFFFAOYSA-N 487.419 5.800 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 6446368 ORFCDHDUXCXLTL-UHFFFAOYSA-N 468.504 5.608 0 40 JKAB CCOc1cc([C@@H]2NC(=O)c3c(sc(C)c3C)N2)ccc1OC(=O)c1cccc2ccccc12 8721965 YTBKDYCGTZXFJD-XMMPIXPASA-N 472.566 5.990 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21 8754865 QPLMSGPGSVRXFK-SFHVURJKSA-N 461.949 5.298 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)COc1cc(C)ccc1C(C)C 8763865 BSCRDGBLZJDTMT-UHFFFAOYSA-N 490.600 6.186 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1F)c1ccc(Cl)cc1 8810070 YUUUSLAHAKWOSE-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2Cl)CC1 8831755 YOXVXBOQFUUEEH-IZZDOVSWSA-N 456.055 6.226 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1 8832150 YOJJEFWOCZMCPG-DTQAZKPQSA-N 468.944 6.548 0 40 JKAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)c(C)c3)nn12 8832731 XVLNUXBAPVBBDM-UHFFFAOYSA-N 491.429 5.157 0 40 JKAB CCC1(CC)O[C@H](C(O)(c2ccccc2)c2ccccc2)[C@@H](C(O)(c2ccccc2)c2ccccc2)O1 8892989 ORLJVZOBJPDPLU-KYJUHHDHSA-N 494.631 6.159 0 40 JKAB CCOc1cc(C(=O)NC(=S)Nc2nc3cc(Cl)c(C)cc3s2)cc(OCC)c1OCC 8893836 LFULDENQMLFIJA-UHFFFAOYSA-N 494.038 5.581 0 40 JKAB COC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2ccc(C)cc2C)c1C 8926530 WZZUXVBVWSWVQF-UHFFFAOYSA-N 450.560 5.284 0 40 JKAB CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)cc1C 8961337 NZOLEJXKGWYINS-UHFFFAOYSA-N 452.532 5.251 0 40 JKAB CCN(CC)CCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 9046496 VLYYJYWNFSPRDB-UHFFFAOYSA-N 451.596 5.105 0 40 JKAB CCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1nc2c(C)cccc2s1 9119430 XDZCOCVEURFSGC-UHFFFAOYSA-N 478.039 5.099 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccccn3)sc2c1 9187846 VCOWWZCOSIQFRK-JOCHJYFZSA-N 453.523 5.671 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)s1 9192520 QHWUVIJDBQFRLA-LJQANCHMSA-N 451.935 5.480 0 40 JKAB COc1ccc([C@@H](NC(=O)CSc2nc(C(F)(F)F)nc3ccccc23)c2ccccc2)cc1 9222432 ZNRGEEAOQOFQAD-QFIPXVFZSA-N 483.515 5.655 0 40 JKAB COc1ccc(CCNc2nc(-n3nc(C)cc3C)nc3sc4c(c23)CCCC4)cc1OC 9292390 PNTXZDTYRMAXDK-UHFFFAOYSA-N 463.607 5.044 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2cccc(OC)c2)cc1 9307422 KGTVVJWHMYCXBI-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB COc1cccc2c1O[C@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3cc(C)ccc3C)C[C@@H]21 9331188 ROEKFNGYBTZDBZ-KDYSTLNUSA-N 488.540 5.270 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nc2-c2ccc(C)cc2)cc1 9376463 HHLADOMEARBTLN-UHFFFAOYSA-N 497.624 5.362 0 40 JKAB Cc1ccc(-n2c(SCc3cccc(Br)c3)nc3sc4c(c3c2=O)CCCC4)cc1 9459757 UHWYZHXIUNEKPG-UHFFFAOYSA-N 497.483 6.689 0 40 JKAB CCOc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cccc3ncccc23)cc1OCC 9482973 WZKQFJSMKSATDQ-UHFFFAOYSA-N 498.535 5.059 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2cccnc2)c(C)c1 9491944 FSXRYMSFLBXLLV-UHFFFAOYSA-N 457.603 5.602 0 40 JKAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Nc1ccc(-c2cn3ccccc3n2)cc1 9517090 HCTLWQRWGPKERM-UHFFFAOYSA-N 495.539 5.218 0 40 JKAB CCc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(OC)cc3)n2Cc2ccco2)cc1 9561800 JSXBZCYVYFVOOX-KRWDZBQOSA-N 462.575 5.277 0 40 JKAB C[C@@H](NC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)C12CC3CC(CC(C3)C1)C2 9662227 SVVSNRAYAGLHHY-JIEKGTPASA-N 472.964 5.215 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1 9699308 HLNSZHGMDFAPMD-UHFFFAOYSA-N 474.586 5.272 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1 9750965 FRQHWWXRSHXYAO-HNNXBMFYSA-N 483.977 5.014 0 40 JKAB Brc1ccc(N2[C@H](c3ccccc3)Oc3ccc4ccccc4c3[C@H]2c2ccccc2)cc1 9968620 AFGSOPHWGPTKBA-IHLOFXLRSA-N 492.416 8.290 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5)nnc23)COC(C)(C)C4)cc1 9994601 JIHZUMAFMCPFBU-UHFFFAOYSA-N 488.638 5.547 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1 10314701 UWSFLNJYNNLPHI-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1)c1cccc(Cl)c1Cl 10364426 AKYQEOVRVDRIMO-UHFFFAOYSA-N 499.419 6.365 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CC[C@H](C)Sc4ccccc43)nnc2-c2ccncc2)cc1 10731215 JHXDWPUANSPYQZ-IBGZPJMESA-N 487.654 5.647 0 40 JKAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3sc4nc(C)cc(C)c4c3C)n2)c(F)c1 11053824 OCVAUARQXAHDQP-UHFFFAOYSA-N 454.552 5.695 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(OC)cc(OC)c3)nnc2-c2ccccc2)cc1 11197357 UJCPNSMMPSMNGR-UHFFFAOYSA-N 490.585 5.081 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3c(C(=O)Nc4cccc(C)c4)oc4ccccc34)no2)cc1 11915152 YBWFMJFNKJTJRX-UHFFFAOYSA-N 481.508 6.300 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)Cc1cccs1 12476589 IKUITQJLJMBYTJ-SANMLTNESA-N 496.698 5.970 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2cccc(C(F)(F)F)c2)s1 12492207 ISTZAJYLPDOEPZ-SFHVURJKSA-N 492.485 6.161 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(C(C)(C)C)cc3)cc2c1 12643959 SXFXVEFKIXPRHL-UHFFFAOYSA-N 482.580 5.705 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)Nc3cccc4ccccc34)C3CCCCC3)n2)cc1OC 12654197 QZZNFUKINWTNCR-UHFFFAOYSA-N 486.572 6.274 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2 12659146 AKGZGYCPEILHJF-GBSIUYNASA-N 473.742 6.847 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1ccccc1 12705374 CAJAUTSMZIDNFK-GDLZYMKVSA-N 495.598 6.658 0 40 JKAB CCOc1ccc(C2=Nc3ccc(Cl)cc3C(c3ccc(OCC)c(OCC)c3)=NN2)cc1 12707553 UVERQAHMGKVZMW-UHFFFAOYSA-N 463.965 5.970 0 40 JKAB CS(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)cc1 12778085 OQXZTEREYSFRSM-UHFFFAOYSA-N 466.559 5.200 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccc(OC)c2)C(=O)c2ccco2)cc1 13026785 QAWKJFPMPBLZQP-SANMLTNESA-N 460.574 5.293 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(CCc1ccccc1)C(=O)Cc1cccs1 13498144 IXHMHYQXCQHOEZ-SANMLTNESA-N 464.606 5.301 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)c2)cc1 13628905 PZJDGYGUKJGVHD-CXUHLZMHSA-N 492.044 6.416 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2C)cc1 13681753 SNEDFZOQPQVQCR-UHFFFAOYSA-N 462.615 5.199 0 40 JKAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccc(C)cc1 13895540 OGXBBBBIJBUPHG-XKZIYDEJSA-N 462.958 5.006 0 40 JKAB COc1ccc(-c2nn(Cc3cccc(C(F)(F)F)c3)c(-c3ccc(OC)cc3)c2Cl)cc1 13960493 BRPFOZZBGZFZJZ-UHFFFAOYSA-N 472.894 6.955 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)n1Cc1ccco1 14075871 JDLVIENIDWDSLN-KRWDZBQOSA-N 478.574 5.106 0 40 JKAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1OCc1ccccc1 14129667 ZNTKQNHCRCMSGQ-UHFFFAOYSA-N 467.546 6.252 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 14155715 GSKHEVZHQAKLKM-UHFFFAOYSA-N 493.368 5.142 0 40 JKAB CCCNC(=O)[C@H]1CN(C(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c2ccccc2O1 14200123 VVCRKLAOIUHBLO-HXUWFJFHSA-N 459.329 5.187 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3O)nc2c1 14275069 XYTOJAVRLKIULG-UHFFFAOYSA-N 496.386 5.652 0 40 JKAB O=C(CCCc1c[nH]c2ccccc12)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 14357653 UXAYBUAMMAJYLR-XMMPIXPASA-N 489.959 5.658 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(F)c1 14412366 LEPFJFQKEBSWPW-UHFFFAOYSA-N 471.312 5.106 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCCC3)sc2c1CCCC2 15231194 GZVKMDSHWIOPAS-UHFFFAOYSA-N 499.580 5.222 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1cn(-c3ccccc3)nc1-c1cccnc1)CCC2 15912160 NXBPDDKSKCJUAB-MNDPQUGUSA-N 458.521 6.058 0 40 JKAB Cn1ccnc1[C@@H](NC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)c1ccc(Cl)cc1 16263164 QKDKTQQABSXDEV-QHCPKHFHSA-N 493.032 5.158 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNCc2ccccc2Cl)c(Cl)c1 16449712 HHVJPRALADCOHX-UHFFFAOYSA-N 485.636 7.278 0 40 JKAB CCOc1cc(CNCCc2ccccc2F)cc(Br)c1OCc1ccc(F)cc1 16688500 MLCLPYZDPKGKPJ-UHFFFAOYSA-N 476.361 6.037 0 40 JKAB O=C(/C=C\c1ccccc1)N[C@@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl 16790907 ZNDKNEXFQBWQKO-IMTHGLKYSA-N 478.832 5.652 0 40 JKAB CC(C)(C)c1ccc(-c2cc(=O)c3ccc(NC(=O)c4ccccc4Br)cc3o2)cc1 17112932 BQOLUENBSFDAAE-UHFFFAOYSA-N 476.370 6.772 0 40 JKAB biogenic CSc1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 18120867 XAFDVTZFXFYEQN-VABKMULXSA-N 464.974 5.109 0 40 JKAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1 20043286 CJKPZNMRCMUTMT-NRFANRHFSA-N 488.609 5.972 0 40 JKAB CN1CCc2c(sc3nc(SCc4ccccc4Cl)n(-c4ccccc4)c(=O)c23)C1 20393085 LXLSQSFYYPBNNN-UHFFFAOYSA-N 454.020 5.381 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1Cl 20610885 CNPBFPLCSNJILV-GFCCVEGCSA-N 491.762 5.795 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 22314432 GRASMVJBSAXIOB-GOSISDBHSA-N 491.440 5.683 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430372 DBSFINBBVARFNY-DEOSSOPVSA-N 450.604 5.075 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(C)cc4Cl)cc3n2)cc1 22535128 RPWHAANSBJUPSB-UHFFFAOYSA-N 453.373 6.631 0 40 JKAB O=C(Nc1nc(CN2CCOCC2)cs1)c1cc(-c2ccccc2Cl)nc2ccccc12 24497537 IDGZLAGUUDNXTG-UHFFFAOYSA-N 464.978 5.096 0 40 JKAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)CC2)c1 24612278 RGWUYIADYDCUSV-UHFFFAOYSA-N 499.032 5.621 0 40 JKAB CCc1cccc(CC)c1Nc1nnc(SC[C@@H]2CSc3nnc(-c4ccncc4)n32)s1 24774265 JJTTVMKESUVPCK-KRWDZBQOSA-N 481.676 5.499 0 40 JKAB COc1ccc(-c2nnc([C@H](C)OC(=O)c3sc4nc(C5CC5)nc(C)c4c3C)o2)cc1 25054354 YVXVOWDYUBHWHG-ZDUSSCGKSA-N 450.520 5.162 0 40 JKAB CCOc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccccc4OC)cs3)c3ccccn23)cc1 27987361 LZNALUGGNZXIOK-UHFFFAOYSA-N 469.566 5.950 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2cccc(C)c2C)cc1 28047527 RZLFSMLDNYFGJD-UHFFFAOYSA-N 485.613 5.549 0 40 JKAB CCOC(=O)c1c(C)n(C)c2ccc(OC[C@H](O)CN(C3CCCCC3)C3CCCCC3)cc12 28296711 MYCMAMOQCVUUPV-HSZRJFAPSA-N 470.654 5.371 0 40 JKAB Cc1ccc(-n2c(/C=C3/C(=O)N(Cc4ccccc4)c4ccccc43)nc3ccccc3c2=O)cc1 31829095 HQMGXIBSKBOGSI-LGUFXXKBSA-N 469.544 5.782 0 40 JKAB O=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1cccc(OCc2ccccc2)c1 32126989 GBBPGJYCOFDAJU-UHFFFAOYSA-N 470.528 7.479 0 40 JKAB O=C(c1ccccc1)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 32604908 PMLXEXXDFOZFNH-UHFFFAOYSA-N 468.959 7.435 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3C3CCCC3)c(C)o2)cc1OC 32984858 BGJIGNDWLSVYKS-UHFFFAOYSA-N 491.613 6.175 0 40 JKAB O=C(O)c1ccccc1C(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 33469652 HFGXQPZPILEJNV-MXVWBRBISA-N 472.491 6.100 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccccc3C(F)(F)F)c3ccccc3C2=O)cc1 33502469 GIPUGPMVFUCYNH-RCCKNPSSSA-N 465.427 5.610 0 40 JKAB O=C(OCc1cc(=O)n2ccsc2n1)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 33655266 FRABNRFDTQJOMN-SSZFMOIBSA-N 469.522 5.131 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)Cc2ccc(Cl)cc2)c(C)c1 33679441 YZDHFZKJOHICAB-OAQYLSRUSA-N 485.049 5.334 0 40 JKAB CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C 33777892 DXWJHPDIHRNYOK-FQEVSTJZSA-N 491.444 5.707 0 40 JKAB Brc1ccc(-c2csc3ncnc(Nc4cnn(C[C@@H]5CCCO5)c4)c23)cc1 40139263 RFYKKPLZTNDWGO-INIZCTEOSA-N 456.369 5.240 0 40 JKAB O=C(c1cc(-c2cccc3ccccc23)[nH]n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 44838756 DFIHOXGAPBUPEQ-UHFFFAOYSA-N 472.592 5.777 0 40 JKAB CCOC(=O)Cc1csc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)n1 51330495 MBUSXFAYWXVYRC-LRCUREPKSA-N 493.579 6.328 0 40 JKAB O=C(c1cc(-c2cccc(Cl)c2)[nH]n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 57413338 HAFUMJPFFVMJMT-UHFFFAOYSA-N 456.977 5.278 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccsc3c2=O)c1 57488230 MGGCUYSRDIVHMP-UHFFFAOYSA-N 463.628 5.918 0 40 JKAB O=C(Cc1csc(-c2ccccc2)n1)Nc1c(-c2ccc(F)cc2)ncn1Cc1ccccc1 58151331 QSMIHSKJCOLNOY-UHFFFAOYSA-N 468.557 6.042 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=O)COc3ccc(Br)cc3)cccc2c1Cl 59294616 OKXIXJJZDNAKJH-UHFFFAOYSA-N 495.826 5.863 0 40 JKAB CCCC[C@H](Sc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1)C(N)=O 62625836 ZDQZMUFOVINLKS-IBGZPJMESA-N 483.688 5.365 0 40 JKAB c1ccc([C@H](Nc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)[C@H]2CCCO2)cc1 62626262 DTNMUJOEDGKBTG-YKSBVNFPSA-N 492.670 5.584 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(O)cc2)cc(Br)c1OCc1cccc(C)c1 62715511 SYWPRFZRGBFNOW-IZZDOVSWSA-N 468.347 5.703 0 40 JKAB N=c1sc(-c2cc(Br)ccc2F)nn1-c1c(Cl)cc(Cl)cc1Cl 66088689 DTBYJKFZGXIONM-UHFFFAOYSA-N 453.551 5.942 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(CCCC)cc2)cc1 71328073 FFFJDIODQVRGRJ-UHFFFAOYSA-N 465.663 6.517 0 40 JKAB COc1ccc(C(=O)COC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)cc1OC 89534464 FLVDBCVQWOBSQW-UHFFFAOYSA-N 475.928 5.921 0 40 JKAB CC1(C)CC(=O)C(C(NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)C(=O)C1 100142136 MQNLNZMYHGBVDE-UHFFFAOYSA-N 478.216 5.161 0 40 JKAB Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5C[C@]6(C)C[C@@H]5CC(C)(C)C6)C4=O)cc3)sc2c1 100712795 XBLLGMLHFNXDKF-IKSSWHGMSA-N 473.642 5.804 0 40 JKAB O=C(NCCC[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1CNC(=O)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1 104150153 CMVWNFFODPRTLJ-ODYPEACGSA-N 489.447 6.379 0 40 JKAB CCOC(=O)c1ccc(/N=c2\sc3ccccc3nc2Nc2ccc(C(=O)OCC)cc2)cc1 104311855 PDRBKBDXNLQMAH-COOPMVRXSA-N 473.554 5.626 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccccc2Br)C1=O 106732503 MYIXEAIQFZKEIW-HMAPJEAMSA-N 482.399 6.628 0 40 JKAB CCCOc1c(Br)cc(Br)cc1CNc1ccc(F)c(Cl)c1 106993671 QEWNREOKHSWUSN-UHFFFAOYSA-N 451.561 6.405 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(-c4nc5ccccc5s4)ccc3C)o2)cc1C 107685977 IEYVBZHOGYDLSW-UHFFFAOYSA-N 497.645 7.275 0 40 JKAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)O)[C@@H](C)CC)C2=O)cc1 110708474 TVGBEGBNYIJFAJ-KRHHEPSLSA-N 463.665 6.126 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1Cc1ccc(F)cc1Cl 215114070 YQRGVPGFDWFBFG-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccc(C)cc1 216380346 PYBBQWVKZMAIKL-QFIPXVFZSA-N 471.022 5.947 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 222636333 FHFOJHBMVLTIFV-INIZCTEOSA-N 453.435 5.007 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223118278 VRAYQELTWVSTRR-BJKOFHAPSA-N 452.023 6.609 0 40 JKAB CC[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1)c1ccc2c(c1)CCCC2 223123175 NPSYBASTGQLLSL-SANMLTNESA-N 462.615 5.272 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1 223185358 NXAVYLIISUSGSW-RBUKOAKNSA-N 491.495 5.404 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223343386 OEJMKCCTPGFABN-DEOSSOPVSA-N 471.085 6.292 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 223441832 MLRFFKDHWDCZIR-FTJBHMTQSA-N 490.028 6.485 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCCc1ccc(OC)cc1)c1ccccc1 223481956 INUCYJKWBSDGSB-MHZLTWQESA-N 462.565 5.063 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 223483426 CUOTXMCNSMOYCQ-AREMUKBSSA-N 497.010 5.414 0 40 JKAB O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223490816 AXHHFMPUKOGZAS-SSEXGKCCSA-N 480.583 5.497 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 223538498 JHRKHNKAYCGSFP-FQRUVTKNSA-N 497.466 6.091 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 223587753 URFHWEYXTLBBIY-JOCHJYFZSA-N 477.070 5.304 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223795402 LEOCQUPNBZSOAO-GOSISDBHSA-N 477.045 5.497 0 40 JKAB Cc1ccc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 223946857 JYHDOGGUHDQITC-UHFFFAOYSA-N 494.657 5.519 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1ncc(Br)nc1Br 223992626 DAYODLNMRSZXHU-UHFFFAOYSA-N 484.261 5.190 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1ccc(N2CCN(c3ccccc3)CC2)nc1 223993718 UNJDCFOFWNSSSX-UHFFFAOYSA-N 485.701 5.597 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1C 224016285 HGMWFCHALYLYQE-LXFBAYGMSA-N 472.629 5.101 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)c1 224248875 NGWNYCMAGBTNKI-RPWUZVMVSA-N 455.539 5.525 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1C 224278299 BYEGUTVEYCDRAN-RPBOFIJWSA-N 468.582 5.364 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1C 224279981 JXSGFORWJQENRE-LOSJGSFVSA-N 492.069 7.273 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 224282107 ZWVRXMCHUCDQTA-KRWDZBQOSA-N 495.458 5.011 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 224316761 YMFGEHJFTGCSAJ-QHCPKHFHSA-N 477.045 5.579 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 224391963 XNJOEXLBDALRPE-GOTSBHOMSA-N 471.586 5.798 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1Cc1cccnc1 224422798 QIFGOPUVBFRUBO-DQEYMECFSA-N 457.578 5.259 0 40 JKAB COc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NCC(C)C)c1 224445608 LQUBUDNZMIDGHF-QHCPKHFHSA-N 472.629 5.407 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224472203 YFAVOLUYUMVIQU-DQEYMECFSA-N 474.033 5.769 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1COc1ccc(C)cc1 224473750 MTCGWHXSWFRKTI-UHFFFAOYSA-N 475.566 6.226 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 224530972 ZLTGIPZZRAALAN-VWLOTQADSA-N 468.663 5.352 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1cc(C)cc(C)c1C 224607489 KLVXUFCUXIYFAX-UHFFFAOYSA-N 477.601 5.579 0 40 JKAB COc1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC1CCCCC1 224877336 ZGKAPGMBXVEDGC-QGZVFWFLSA-N 493.431 5.247 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(N4CCCCC4)cc3)c2)cc1 224965606 FEAKYZZRCYWSAA-UHFFFAOYSA-N 484.021 5.692 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225106002 AOBOQPADMJUNQP-GDLZYMKVSA-N 484.640 5.327 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 225157469 FUWFCFJXIMHNPX-DEOSSOPVSA-N 471.041 5.592 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225332693 RWDLBRJJDVCLCY-QFIPXVFZSA-N 493.475 6.003 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 225341749 KSPLBWMMQOHTII-MUUNZHRXSA-N 456.630 5.402 0 40 JKAB Oc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1 225377190 AQEXTSDWRRTJRB-IZLXSDGUSA-N 496.636 6.076 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 225613299 LQKWQMNJOOTDCP-YCRPNKLZSA-N 453.385 5.397 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225633397 LCSZJQOYEOUCKR-KRWDZBQOSA-N 467.462 5.726 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(C)cc1 225643178 RJSJWAUAOUXHPR-XMMPIXPASA-N 467.034 5.127 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 225685191 XBQXFQYIPDSETL-NTKDMRAZSA-N 493.475 6.183 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 225711489 ARWIRXTVLMSUEI-IBGZPJMESA-N 491.495 5.180 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 225721732 WIFMWIWYAWWUPR-VGOFRKELSA-N 479.448 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 225743649 XFAPYCPZKRCERR-KSFYIVLOSA-N 465.421 5.267 0 40 JKAB Cc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1 225996657 PFSNZHIRHGGSLI-UHFFFAOYSA-N 469.010 5.266 0 40 JKAB COC(=O)CCc1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 226342332 WYIPSWLZIWXUCF-UHFFFAOYSA-N 452.559 6.094 0 40 JKAB O=C(c1ccccc1Cn1ccnc1)N1CCC[C@H](c2cccc(Oc3cccc(F)c3)n2)C1 257218849 DEPBBOYFOHSCIN-NRFANRHFSA-N 456.521 5.278 0 40 JKAB Cc1ccc(C(=O)NS(=O)(=O)c2cccc(Br)c2)c(OCc2ccc(Cl)cc2)c1 257243362 IGPBJYIKHSOKOQ-UHFFFAOYSA-N 494.794 5.109 0 40 JKAB O=C(O)c1cccc(Br)c1OCC(=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1 257344346 ZWULITMAJDNBJC-UHFFFAOYSA-N 488.765 5.409 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3F)c(Br)c2)cc1 408554822 FVLQDAUSBQCSFJ-UHFFFAOYSA-N 459.315 5.226 0 40 JKAB CCn1c(-c2ccc(F)cc2)c(C)s/c1=N\C(=O)c1ccccc1I 408562967 SQMJOKJYPMWBMD-QOCHGBHMSA-N 466.319 5.030 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(C)cc2C)cc1 408580486 QXUZRWAYJQNJFL-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB CCOc1c(I)cc(CNc2ccc(Cl)cc2Cl)cc1OC 408613584 YLPWLXNJLZFWCY-UHFFFAOYSA-N 452.119 5.617 0 40 JKAB COc1cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc(I)c1OC 408624898 VPSYJDMQPIVGLX-UHFFFAOYSA-N 489.309 5.661 0 40 JKAB CCOc1ccc(N(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 408626117 LYACOGKQUZSHQL-UHFFFAOYSA-N 476.392 5.252 0 40 JKAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 408670190 YONORFQFYZIKTK-QRJOEMBSSA-N 494.588 5.058 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)NC1CCCCC1 408679411 WOICVIKBLYOOKQ-UHFFFAOYSA-N 480.586 5.351 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(F)cc3)nn2-c2ccc(Br)cc2)cc1 408693569 ADTYTEFSVBDNAI-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)cc1 408790942 UPXMLLFMLYNBLH-GAISBVLPSA-N 454.935 5.460 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccc(Br)cc1 408930198 TYWFCMXBUVWSMA-LPYMAVHISA-N 497.776 5.774 0 40 JKAB CCCN(Cc1ccccc1)C(=O)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 408975629 BMQKIGPDYROEBU-UHFFFAOYSA-N 474.568 6.198 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)C(=O)O1 409002911 CHZMDAAUKLPHQW-NDENLUEZSA-N 468.292 5.566 0 40 JKAB CCOC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)ccc1Cl 409046526 KLTGYHIVDSMUJS-BAWWGMJKSA-N 471.940 5.087 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)Cc2ccc(Cl)cc2Cl)cc1 409052909 DTWUDNFWVBTAJU-GOSISDBHSA-N 491.440 5.370 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 409074682 WSICNNFKXJUXPQ-UUYOSTAYSA-N 486.376 6.822 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 409076111 XWARJGWJNVUHIE-XDHOZWIPSA-N 474.966 5.121 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(I)c1OCc1ccccc1 409114609 HQEMJMHLJHNLKF-UHFFFAOYSA-N 473.354 6.108 0 40 JKAB CCCc1sc2nc(SCc3ccc(C)cc3)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409117375 OIMXENVBEMKQPH-UHFFFAOYSA-N 464.656 6.708 0 40 JKAB Cc1ccc(NCc2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)cc1Cl 409122431 YMUUBDBZTNYPSI-UHFFFAOYSA-N 456.800 8.300 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409168373 QUGQZWPCHKMXFX-KNZZUVOKSA-N 450.626 7.360 0 40 JKAB Clc1ccc(NCc2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)cc1Cl 409199719 JHYRHKGSKYHIHM-UHFFFAOYSA-N 461.603 8.145 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1ccccc1 409216026 DEKNBFCZGWIPSG-CIAFOILYSA-N 486.376 6.822 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C2=O)c1C 409275188 ZJXJCFGQHHVMNN-NDENLUEZSA-N 499.013 6.376 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409352123 YTVQTAOPNKEVBE-HSZRJFAPSA-N 493.677 5.390 0 40 JKAB Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)N1CCOCC1 585266685 KSHQOBLAGJEDNP-SANMLTNESA-N 491.035 5.038 0 40 JKAB CCN1CCCCCN(C(=O)CC2CCCC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583293 OCDVSZWFZQFZMW-SANMLTNESA-N 476.661 5.732 0 40 JKAB C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1ccsc1)CC(=O)O3 1614471120 XRHQUVWGGSCSKX-BEFAXECRSA-N 454.544 5.377 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 863543 WXYRZYOTKZMUQO-UHFFFAOYSA-N 456.951 5.700 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)c(Cl)c3N2)cc1 867071 MTSYHSDIWBWCBE-QZTJIDSGSA-N 462.903 5.478 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 916138 FEWHDCZXQPBFAM-UHFFFAOYSA-N 482.993 5.423 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1 925558 JODUPQUEJUTXON-UHFFFAOYSA-N 494.613 5.208 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2ccc(C)c(C)c2)s1 1365953 LGPGZAQYDSYJSE-HXUWFJFHSA-N 452.542 5.759 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1OC)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375034 MZNLTAGJFQRPIY-XMMPIXPASA-N 488.636 5.049 0 40 JKAB CCOC(=O)c1oc2cc(OCc3ccccc3)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1 1508683 AUMNJZFGOMVWMH-UHFFFAOYSA-N 466.493 5.401 0 40 JKAB OC(c1ccccc1)(c1ccccc1)[C@@H]1C(=C(c2ccccc2)c2ccccc2)[C@H]1c1ccccc1 1707170 YGIYAGKALZVPEZ-CWTKIQHKSA-N 464.608 7.838 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(O[C@H](C)C(=O)OC(C)C)ccc3c2=O)c1 1770033 FKVYRJSBDHWOSP-CQSZACIVSA-N 450.409 5.631 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1c(OCC)ccc3ccccc13)Nc1ccccc1-2 2083829 LEGSXNHKFJYREF-VWLOTQADSA-N 472.614 6.876 0 40 JKAB Cc1ccccc1-c1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2n1 2085883 UCZUVSKHWYCFIG-UHFFFAOYSA-N 475.514 6.191 0 40 JKAB CCCCCCOc1ccccc1/C=c1/sc2nc(-c3ccc(Cl)cc3Cl)nn2c1=O 2195527 GFIPZCLIDXYRJI-DEDYPNTBSA-N 474.413 5.632 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3nc(-c3ccccc3)n12)CCCC4)c1ccccc1 2227204 OKJOGMHJVHRPHT-UHFFFAOYSA-N 456.596 5.860 0 40 JKAB COCCCn1c(-c2cccs2)c(NC(=O)c2ccc(C)cc2)s/c1=N/c1ccccc1 2278613 GRKAGIIUCANLJD-OCEACIFDSA-N 463.628 6.108 0 40 JKAB CCOc1ccc([C@@H](NC(=O)c2ccccc2)c2cc(OC)c(OC)cc2Br)cc1 2299379 SCUSRHLXKITWRV-HSZRJFAPSA-N 470.363 5.384 0 40 JKAB Cc1ccc(-c2cn3c(C(=O)Nc4cccc(Cl)c4)c(-c4ccccc4)c4c3n2CCCC4)cc1 2359386 WLDROHBLPCGYDO-UHFFFAOYSA-N 480.011 7.625 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)c1ccc2ccccc2c1 2364879 HMOYIYZUPFPFTF-UHFFFAOYSA-N 459.958 6.368 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1C[C@@H](O)c1ccccc1 2380410 CSXYAMNPMZRILW-DENIHFKCSA-N 466.320 5.379 0 40 JKAB O=C(Nc1nc2n(n1)[C@@H](c1ccccc1Cl)C[C@H](c1ccc(Cl)cc1)N2)c1ccco1 2436699 KGEGTCUSHTXILE-QZTJIDSGSA-N 454.317 5.577 0 40 JKAB O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1C(F)(F)F 2585891 WUSGYGWDKAFPBR-QFIPXVFZSA-N 455.432 5.760 0 40 JKAB CCCn1c(S[C@@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)nc2ccccc2c1=O 2643250 QDSNSVPCLGBFPQ-XMMPIXPASA-N 473.598 5.596 0 40 JKAB aggregator CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)c1C 2647198 VWLUQAAPTDPCQI-UHFFFAOYSA-N 468.509 5.809 0 40 JKAB COc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc1Cl 2714243 BTAARSZODBKFAE-UHFFFAOYSA-N 475.379 7.455 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc2c1CCCCCC2 2742676 IWZLMHKYRJFHOC-UHFFFAOYSA-N 498.648 7.360 0 40 JKAB CCOC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 2766898 QCLXOTFTXRWJIK-RTWAWAEBSA-N 481.614 6.245 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)c1cc3ccccc3oc1=O)CC2 3006706 UQLRTFGUCNTYDH-RUZDIDTESA-N 499.563 5.246 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3179715 ASEBRXDMMJKAHW-UHFFFAOYSA-N 451.309 6.440 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2CCc2ccccc2)cc1 3351170 OYXUNJHQEOHRCD-UHFFFAOYSA-N 494.620 6.080 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3ccccc3F)c2c1C 3366289 DZQJXXJASQOQRX-UHFFFAOYSA-N 453.564 6.351 0 40 JKAB CCCCc1ccc2nc(NC(=O)C[C@H](NC(=O)c3ccccc3Cl)c3ccccc3)sc2c1 3432493 PJNYKCSYONYNLH-QHCPKHFHSA-N 492.044 6.792 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)c2ccccc2)c(C)n1CCC(C)C 3441018 ZLHGVDWPEBXNRJ-OAQYLSRUSA-N 487.669 6.445 0 40 JKAB CC(C)c1ccc(O[C@H](C)C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)cc1 3655611 ODYNDGAXPWEKCD-QGZVFWFLSA-N 461.945 6.847 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@]2(Nc3sc4c(c3C(=O)N2c2ccccc2)CC[C@@H](C)C4)S1 3672048 GVZKHAHECVZDFS-AKJBCIBTSA-N 488.638 5.712 0 40 JKAB O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc(Br)cc1 3770707 YBYIMAPWAPQUSR-UHFFFAOYSA-N 484.400 5.558 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc4c5c(c3o/c2=N\c2cccc(C(N)=O)c2)CCCN5CCC4)cc1 4030361 IPRURWHQQQAGKD-MEIHLTSWSA-N 492.579 5.024 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)N4CCCc5ccccc54)c(N)c23)cc1 6181825 SLOQZJAUDFMMSU-UHFFFAOYSA-N 491.616 6.814 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@@H]3C)cc12 6244901 SBEHJUDHXXSSBY-AFMDSPMNSA-N 468.605 5.177 0 40 JKAB COc1cccc(-c2nc3c(c(SCc4ccccc4Cl)n2)Cc2c(CO)cnc(C)c2O3)c1 8589170 TVXMWSYAHPTYGN-UHFFFAOYSA-N 492.000 5.990 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2)CC1=O 8606506 RTQGBTWUDDXILJ-QFIPXVFZSA-N 469.585 5.815 0 40 JKAB COc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 8720799 BHTMHSIKKQVCSK-OAHLLOKOSA-N 465.966 5.111 0 40 JKAB O=C(COc1cc2ccccc2cc1C(=O)N1CCOCC1)Nc1ccccc1Sc1ccccc1 8727966 HEOALRDDZWCCPX-UHFFFAOYSA-N 498.604 5.481 0 40 JKAB O=[S@](CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1c(Cl)cccc1Cl 8762163 LAFBLWNTOGOTPQ-MHZLTWQESA-N 460.209 6.344 0 40 JKAB CCOC(=O)c1csc(N(c2ccc(C(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)n1 8763308 ADDOBAGTPYSNNB-UHFFFAOYSA-N 495.832 6.876 0 40 JKAB O=C(CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 8784880 UGOIWERYILWDAB-UHFFFAOYSA-N 484.537 5.183 0 40 JKAB CCOc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc(F)cc4)cs3)c3ccccn23)cc1 8844872 CUUSRZKCPBMKDH-UHFFFAOYSA-N 457.530 6.081 0 40 JKAB COc1cc(OC)cc(-c2nnc(SCc3csc(-c4ccc(C(C)C)cc4)n3)o2)c1 8877918 HKIVNORMXSDMOD-UHFFFAOYSA-N 453.589 6.293 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1nc2ccc(F)cc2s1 8893913 UHCPPKMPAQZQJY-XBXARRHUSA-N 492.384 6.529 0 40 JKAB COc1ccc(Cl)c(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)c1 8915835 GOHONTMLSSKHJI-LJQANCHMSA-N 475.976 5.688 0 40 JKAB Brc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)o1 8922399 SAWBCYOCCRWDCM-HZBPUNQASA-N 463.375 6.640 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)NCc1nc(-c2ccc(Cl)cc2)no1 9095342 VFXAMLANJAKLCJ-UHFFFAOYSA-N 472.726 5.001 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)cc1OC 9154041 FRRMJDOVLNEBNO-UHFFFAOYSA-N 461.952 5.353 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)nnc1-c1cccnc1 9221143 MKNZTSXSLDTEQG-XXBNENTESA-N 469.614 5.312 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cc(C)cc(C)c2)cc1 9238203 YMZVQBCBNCBXCI-PKTZIBPZSA-N 455.587 5.268 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(OC)cc3)sc2c1 9242819 OIIKQESHWYIGNL-QHCPKHFHSA-N 468.534 5.724 0 40 JKAB CC(C)[C@@H]1C[C@@](CCNC(=O)N2c3ccccc3Sc3ccccc32)(c2ccccc2)CCO1 9331259 JOGHRHDOWPDCGV-SVEHJYQDSA-N 472.654 7.162 0 40 JKAB CCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)c1 9409184 JOJGBKXJIMHDMX-LJAQVGFWSA-N 497.595 5.758 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)c(F)c1 9590941 MRYWWCDWLRGSOD-UHFFFAOYSA-N 478.524 5.205 0 40 JKAB CC[C@@](C)(C(=O)NC1CCCC1)N(C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 9601412 IKLAUMUTXLEEPP-NDEPHWFRSA-N 458.687 5.606 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC(C)C)cc2)c1 9668836 OLPFKTFHYIPQGE-UHFFFAOYSA-N 454.617 5.857 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCc3nnc(-c4ccccc4)o3)[C@H]2c2cccs2)cc1 9670290 WQMSVEVLTHQBGU-RDPSFJRHSA-N 473.554 5.334 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c(C)n1Cc1ccco1 9684458 RNPVUOXOOLOEAU-JOCHJYFZSA-N 494.592 5.298 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2cccc(C)c2)c1 9939549 GYBIECXABVZMPW-UHFFFAOYSA-N 487.606 5.893 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 10691676 MARAOAKWUZANBM-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1Cl 10693371 IXIPFVCKDNEJGO-UHFFFAOYSA-N 475.825 5.136 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1C[C@@H](c1ccco1)N1CCCC1 11913777 KQHSXMFXZNLTBA-RDPSFJRHSA-N 474.944 5.422 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2CCOc2cc(C)ccc2C)CC1=O 12062072 AMUOXVKACLTVMH-HXUWFJFHSA-N 490.003 5.915 0 40 JKAB O=C(OCc1ccccc1Cl)c1cccc(-n2nnnc2SCc2ccccc2Cl)c1 12375528 ZOKHRZLCLVOGNK-UHFFFAOYSA-N 471.369 5.618 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccccc1F 12476015 AFPUHZZBRJFLEU-RUZDIDTESA-N 468.569 5.792 0 40 JKAB Brc1ccc(/C=C2\CCCC3=C2Nc2ncnn2[C@@H]3c2ccc(Br)cc2)cc1 12495450 IDIPILJMXMOMNM-CZIOWHBQSA-N 498.222 6.340 0 40 JKAB C[C@@H]1CCc2c(sc3nc(SCC(=O)N(C)Cc4ccco4)n(C4CCCC4)c(=O)c23)C1 12815525 SPHQIWZUJXFGQG-OAHLLOKOSA-N 471.648 5.042 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 13064070 RZEUEKYQBZCUKS-RUZDIDTESA-N 478.641 5.314 0 40 JKAB CCc1cccc2c(C(=O)[C@@H](OC(=O)CSc3nc(C)cc(C)n3)c3ccccc3)c[nH]c12 13096599 JIPCDXCNMQJDPN-VWLOTQADSA-N 459.571 5.397 0 40 JKAB Cc1cc(F)ccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccc(Cl)cc2)c1 13129626 PJBOFDVOHXUEMO-UHFFFAOYSA-N 467.349 5.518 0 40 JKAB CCOc1ccc(OC[C@H](O)CNC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 13129711 MBIFMYHWSUMFKT-DVECYGJZSA-N 464.993 5.381 0 40 JKAB C[C@H](NC(=O)COC(=O)Cc1sc(-c2ccccc2)nc1-c1cccs1)c1ccccc1 13148653 YYCJUSCXPLHKBB-KRWDZBQOSA-N 462.596 5.502 0 40 JKAB Cc1ccc(OC(F)F)c(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@@H](C)[C@H]2C)c1 13149936 PNBXZCAIGSODJH-CBGDNZLLSA-N 486.584 6.279 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495774 HPFJUMAPFOCBKK-XMMPIXPASA-N 490.677 5.852 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1 13497705 LRZJOAUHXPHWQK-AREMUKBSSA-N 497.060 5.782 0 40 JKAB Cc1ccc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 13498583 QNDKTOBWODQTBJ-HHHXNRCGSA-N 496.615 5.058 0 40 JKAB CCOc1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 13502310 RHLGWIHQULMSNQ-AREMUKBSSA-N 475.564 5.456 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(F)c2)cc1 13502338 TZSSSXMORAMRJK-RUZDIDTESA-N 461.537 5.066 0 40 JKAB Cc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)c3ccc(F)cc3)c3ccccc3)C[C@@H]2C)cc1 13614761 LJJSBQGZUWOZSN-ZTOMLWHTSA-N 478.567 6.961 0 40 JKAB O=c1n(Cc2c(Cl)cccc2Cl)c2sc3c(c2c2nc(-c4ccncc4)nn12)CCC3 13691794 MKYXMZHUNSWYKH-UHFFFAOYSA-N 468.369 5.012 0 40 JKAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)N(Cc1ccccc1)Cc1ccco1 14241913 LIULGBXJDJQZCP-UHFFFAOYSA-N 483.391 5.148 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3Cl)sc2c1 14270844 BOCXCZJINABBNX-XVNBXDOJSA-N 465.387 5.088 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)n2-c2ccccc2)cc1 14945385 XQLSCGKXTBJYKJ-UHFFFAOYSA-N 458.631 5.774 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3n2)cc1Cl 16284380 DXPIIOVBOSDRCZ-UHFFFAOYSA-N 482.796 5.339 0 40 JKAB S=C(Nc1ccccc1)N(CCN(C(=S)Nc1ccccc1)c1ccccc1)c1ccccc1 16489783 KGUARBJWIZHUQA-UHFFFAOYSA-N 482.678 6.794 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4cc(C)c(Cl)c(C)c4)c3)nc2c1 16610685 NNUYGOSWUZHLLV-MRXNPFEDSA-N 462.977 7.296 0 40 JKAB COc1ccc(Cn2c(SCc3nc(-c4cccc(C)c4)no3)nc3ccsc3c2=O)cc1 16842198 VEQWGBDMANQWDZ-UHFFFAOYSA-N 476.583 5.166 0 40 JKAB O=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)Nc1ccccc1C(F)(F)F 17189548 FJNYVWDYTWVSFG-UHFFFAOYSA-N 472.488 5.273 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2cccc(Cl)c2)cc1 19898541 ZFBSGIZQGPAFFA-HSZRJFAPSA-N 475.976 5.634 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NCc3ccc(-c4nn5c(C)nnc5s4)cc3)o2)cc1Cl 19945455 LAFUSKBMBUMTLA-UHFFFAOYSA-N 463.950 5.313 0 40 JKAB CN1CCc2c(sc3nc(SCc4ccccc4Cl)n(-c4ccc(Cl)cc4)c(=O)c23)C1 20328114 PLGBSRRMFIBRBT-UHFFFAOYSA-N 488.465 6.034 0 40 JKAB CCc1nc(Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c2oc3ccccc3c2n1 20390519 JNDGDGOIPROAIE-UHFFFAOYSA-N 498.030 6.658 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc1Cl 20411343 BDXVTFDICLQQIS-UHFFFAOYSA-N 463.990 6.707 0 40 JKAB Cc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c(C)c1 20457204 QRZYHSVEUHWURA-PKOBYXMFSA-N 483.461 5.029 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 22275799 KHUBRYWBHAJXAN-UHFFFAOYSA-N 494.613 5.129 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 22514835 JJDQGYBOHMPHSN-QHCPKHFHSA-N 472.994 5.554 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(Cc3ccc(F)cc3Cl)n2)c(OC)c1 22740109 ONTVEZXYFHWZGO-UHFFFAOYSA-N 482.939 6.092 0 40 JKAB CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)CC1 24177804 JUGYVTSGLDPAPY-UHFFFAOYSA-N 451.283 5.054 0 40 JKAB COc1ccc(-c2cc(CN3CCc4cc(OC)c(OC)cc4[C@@H]3c3cccs3)on2)cc1 24527607 UZQOXUPPFLTNJO-AREMUKBSSA-N 462.571 5.577 0 40 JKAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 25164279 BIYATEDYIXRSNB-UHFFFAOYSA-N 454.979 5.261 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1C(=O)N1CCC(C)CC1 26119395 FIZNUHPDHWKONK-UHFFFAOYSA-N 473.447 5.388 0 40 JKAB O=C(Oc1ccc(C=NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1)c1ccccc1 27986225 JSUGQLUZVNFZNV-UHFFFAOYSA-N 471.516 5.885 0 40 JKAB CC(C)c1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCCCC2)cc1 28293054 XMANRUSWBXDBRO-QFIPXVFZSA-N 452.982 5.527 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1 32109340 NARRLSJEQPZAHL-UHFFFAOYSA-N 465.962 5.982 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CSc2ccc(Cl)cc2)cc1OC 32114965 QIVLBAVHPIOSHD-UHFFFAOYSA-N 466.028 5.083 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=N/[N+]2=C2/NC(=O)S/C2=C\c2ccc(O)c(OC)c2)cc1 32597609 RKQOGHTZOOSBBE-JOCHJYFZSA-O 486.573 5.167 0 40 JKAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32808792 DKIVFOCQRSJTQG-XMMPIXPASA-N 469.541 5.052 0 40 JKAB CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(Oc3cccc(Br)c3)nc2)cc1 32926107 VHDSJVCVMHNQBT-UHFFFAOYSA-N 454.324 5.483 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c(-c4ccccc4)cn(C)c3c(=O)n2CCC(C)C)c1 33114526 BHSQMEHGKOBMLJ-UHFFFAOYSA-N 488.657 5.796 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2cc(-c3ccccc3)sc2c1=O 33278165 LDNQIVIZOJUTLG-UHFFFAOYSA-N 486.018 5.538 0 40 JKAB Cc1ccc(-c2cc(N3CCOCC3)c3cc(NC(=O)c4ccc(C)c(C)c4)ccc3n2)cc1 33310114 XVPWKPBEOXIGLL-UHFFFAOYSA-N 451.570 5.916 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccccc3OCC(=O)Nc3ccc(C)cc3)C(O)=NC2=S)cc1 33380034 BTDBNXORRVVQKE-XQNSMLJCSA-N 499.592 5.247 0 40 JKAB COc1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc2c1OCO2 35324165 OEXWBCUJBIXUNV-CAQBYIIISA-N 452.591 5.390 0 40 JKAB Cc1ccc(-c2noc(-c3c(NC(=O)c4ccccc4Br)sc4c3CCCC4)n2)cc1 35671579 CPVDBKMHTNSTLR-UHFFFAOYSA-N 494.414 6.667 0 40 JKAB C[C@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)c1ccc(NC(=O)Nc2ccccc2)cc1 36392925 RFPNQTNHECCPOL-NRFANRHFSA-N 471.605 5.355 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C)cc3C)ccc2Cl)c(C)c1 38753531 UEBBZWPZGVJTDL-IBGZPJMESA-N 471.022 5.865 0 40 JKAB CC(=O)CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 39650884 IEVKDEIMGJZYNI-ANSWHRQLSA-N 470.738 7.919 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1ccccc1)Nc1ccccc1 44086125 LTJPZQGDMJRDPT-UHFFFAOYSA-N 464.388 6.033 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3cc(C)on3)n2-c2ccc(OC(F)F)cc2)cc1 44088139 OUALQHRXVLJQDC-UHFFFAOYSA-N 486.500 5.177 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCc3ccc(Cl)cc3)c(Cl)c2)cc1 44904516 AHNPUHADUGTUSP-UHFFFAOYSA-N 477.413 5.465 0 40 JKAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCC(C(=O)NC[C@H](C)c5ccccc5)CC4)nc23)c1 49421393 CLGCAZODEYINNL-IBGZPJMESA-N 486.641 5.096 0 40 JKAB COc1ccc(CN2COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)c(OC)c1 61997662 DFOAZRGIRZKADQ-UHFFFAOYSA-N 457.526 5.062 0 40 JKAB biogenic COc1ccc2oc(/C=C/C(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)cc2c1 67339560 BOXMULWMWKXJNU-SOFGYWHQSA-N 458.461 6.159 0 40 JKAB COc1ccccc1NC(=O)c1ccc(Nc2nc(-c3ccc(C)cc3)c3ccccc3n2)cc1 97165848 GXRKPCBVPIIYTR-UHFFFAOYSA-N 460.537 6.610 0 40 JKAB COc1ccc(NC(=O)CSC2=N/C(=C/c3ccc(F)cc3)C(=O)N2c2ccccc2F)cc1 97998543 SKBHOALBTGIKNK-KGENOOAVSA-N 479.508 5.089 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(O)=C2[C@H]1c1ccc(Cl)cc1 100426959 JCNGHFBQADSCAT-ACSYHNTCSA-N 489.015 8.063 0 40 JKAB O=C(Oc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)c1ccco1 107797905 OLYXOPNQIRIECJ-LQKURTRISA-N 469.884 5.411 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 138637355 UQDHJBBBNZEXGB-MZMPZRCHSA-N 479.791 5.625 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222597217 LNXIAHVXNREWFG-GJZUVCINSA-N 450.667 5.681 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 222659036 PTGUQARCWPKZEU-JOCHJYFZSA-N 481.489 6.116 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 223030985 CWXILLWVGTVLST-IAGOWNOFSA-N 467.462 5.808 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 223031930 WJRJFYFMARMXPX-KRWDZBQOSA-N 495.845 5.123 0 40 JKAB COc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223090423 FZKYVYAAEXPNID-GOSISDBHSA-N 477.070 5.553 0 40 JKAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCCC2 223092556 SECWVAQLEVOJNQ-RUZDIDTESA-N 489.081 5.028 0 40 JKAB CC(C)CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223141525 YBEYEPMMFXDUHT-MUUNZHRXSA-N 491.075 6.075 0 40 JKAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223194052 NPVWTOJWBRRKIN-XMMPIXPASA-N 487.402 5.799 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 223406475 DSUQLZGGJMWEFX-NRFANRHFSA-N 465.034 5.434 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 223431815 BRKREIJNWPQJPD-RPBOFIJWSA-N 458.562 5.193 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccc(OC)cc3)o2)c1 223446797 WNKVVEYRJZKINZ-IZZNHLLZSA-N 499.592 5.310 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 223670723 CKJWLWPXUDYYEC-AREMUKBSSA-N 460.618 5.503 0 40 JKAB CC(C)(C)c1ccccc1OCCNC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 223712227 VVXDWWXONBVPHR-UHFFFAOYSA-N 487.021 5.247 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 223844055 DDBRJXUQETXORV-XMMPIXPASA-N 493.475 6.219 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 223844106 DDBRJXUQETXORV-DEOSSOPVSA-N 493.475 6.219 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223983836 JCTXQWSVMOUQED-RRPNLBNLSA-N 496.640 5.074 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 224010930 QIMNSZFFJOKRCV-SFHVURJKSA-N 493.500 6.011 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1cc(C)cc(C)c1 224200307 NHTDDHXCHVJTHR-JXMROGBWSA-N 470.613 5.362 0 40 JKAB COc1cccc(OCc2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2OC)c1 224259141 BRPSFLQEUBPLPU-UHFFFAOYSA-N 489.955 6.981 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224291681 SUPVPMANKZWLED-KAYWLYCHSA-N 467.642 5.737 0 40 JKAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1 224466511 HHHSDWRLFKHELM-ONUIUJJFSA-N 486.568 5.554 0 40 JKAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccc(C)cc1C 224492290 PSBLLPRTTISAEF-QGZVFWFLSA-N 499.445 5.144 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccc(Cl)cc3)c2)cc1 224505150 XVPYKESBGKNLNV-UHFFFAOYSA-N 481.976 6.527 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cccc2ccccc12 224593343 IVINWQQVJDYLHR-SANMLTNESA-N 474.601 5.093 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 224772669 WVUDTEFIXGSXLY-QHCPKHFHSA-N 456.602 5.082 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)c1 224831772 KIVLBEZBZDPSCP-CLJLJLNGSA-N 485.613 5.078 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224893416 IRZFCKCSYLASMX-MHZLTWQESA-N 477.048 5.664 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)ccc1Br 224944350 CPAUTFQMVQZJOX-DNQXCXABSA-N 495.490 6.636 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225006527 ATBZXYXFQFKJDU-XMMPIXPASA-N 491.072 5.969 0 40 JKAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1OC 225045019 LMHWYTMHJLLWCD-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccccc1 225202575 LTJZHGUFUZAFQJ-SFHVURJKSA-N 489.479 5.407 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225298957 WEBIFIADEYGPKO-QFIPXVFZSA-N 499.866 6.139 0 40 JKAB Fc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1 225376371 DRTZNJOXZIEBIU-WUFINQPMSA-N 498.627 6.510 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225667042 AWUKPKXTNWLYII-YCRPNKLZSA-N 453.385 5.397 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225755010 HHZCKSWGOPCNPY-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225986540 WGKQLEVFGAQFID-OALUTQOASA-N 486.129 6.109 0 40 JKAB Cc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991256 AECXSCCAEYFOQF-UHFFFAOYSA-N 489.664 5.675 0 40 JKAB COC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 226341470 DFDNSDMAAQJOKG-HWKANZROSA-N 450.543 6.175 0 40 JKAB O=C(Oc1ccccc1-c1ccccc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 250542040 UKIAXAJQWRFKKY-WWZBJSIVSA-N 461.517 5.130 0 40 JKAB COC(=O)C1=C(O)[C@@H](C)[C@@H]2CCC3=C(CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]34C)[C@@]2(C)C1 253617204 NQSZYDLBIXCGJZ-TYGOPIBNSA-N 470.738 8.403 0 40 JKAB Cc1cccc(CCN(CC(=O)O)C(=O)CCc2ccc3c(c2)C[C@@](C)(Cc2ccccc2F)O3)c1 257203287 APJCCTYYPVQIIK-SSEXGKCCSA-N 489.587 5.159 0 40 JKAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1[nH]c3ccc(F)cc3c1C)[C@H]2Cc1ccccc1 257212943 CFNGRFPKXQCJIZ-RVQLLOJVSA-N 473.592 5.231 0 40 JKAB C[C@]1(NC(=O)Cc2ccc(F)cc2)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(F)c(F)c2)C1 257284486 PCWMZLQDCHZTPQ-GSLIJJQTSA-N 473.922 6.468 0 40 JKAB Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccnc4[nH]ccc24)C3)cc1NCc1cccnc1 257299930 RSFRQPIIQUSUFT-DQEYMECFSA-N 465.601 5.504 0 40 JKAB O=C(CC1CCN(c2ncccn2)CC1)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257317820 VLGSNVJKXOOSFB-QFIPXVFZSA-N 498.553 5.246 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1NC(=O)c1ccc(Cl)cc1Cl 408559724 XYFOTMLGKWISNI-UHFFFAOYSA-N 479.385 5.672 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccccc1-c1nn2c(C)nnc2s1 408573868 PHCMATPVYHPXQV-BQYQJAHWSA-N 460.346 5.129 0 40 JKAB Clc1ccc(NCc2cc(Br)ccc2OCc2cccc3ccccc23)c(Cl)c1 408609030 NOFCGFXSSGNCTR-UHFFFAOYSA-N 487.224 8.100 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2Br)ccc1NC(=O)c1ccc(Cl)cc1 408612355 YGHZEORQUPXNOK-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)CC2=O)cc1Cl 408638055 BSHMAHCTMRJQCF-INIZCTEOSA-N 455.341 6.086 0 40 JKAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Cl 408669605 XGYAJORLBVZVGP-UHFFFAOYSA-N 491.293 5.611 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Br)cc2)n1 408698547 NZBGSHITTCLOBD-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB CC(C)Oc1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408702654 CFTLEJRYGZJSLG-AREMUKBSSA-N 481.017 6.154 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1 408750451 NDJIKAKLSMXGJQ-UHFFFAOYSA-N 461.612 6.403 0 40 JKAB CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@H]12 408755461 NUMOPFJBYZAONA-WHLOOWMUSA-N 455.557 6.098 0 40 JKAB C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408921166 UDVKUQMXRAADBP-MRXNPFEDSA-N 461.008 5.401 0 40 JKAB CCOc1ccccc1/C=C1\N=C(c2sc3cc(Cl)cc(Cl)c3c2Cl)OC1=O 408971420 OFFIPSCKFJOPCR-QPEQYQDCSA-N 452.746 6.605 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)cc1 408982157 IQHYUZQVAYHAFN-KDURUIRLSA-N 479.627 5.269 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 409033156 FBECPFQEFYCMJY-CFRMEGHHSA-N 492.431 6.601 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)cc1 409067609 GFKHRHDEDUDEHO-HMAPJEAMSA-N 452.000 7.036 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccc(Cl)cc2)cc1 409085512 DCJQQHUYEPNKLN-UHFFFAOYSA-N 477.033 6.498 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1-c1ccccc1 409126024 LAMOODGMQOPCOD-UHFFFAOYSA-N 476.985 5.841 0 40 JKAB CCCc1sc2nc(SCCOc3ccccc3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409129312 GGCHLSARYPUYAD-UHFFFAOYSA-N 464.656 6.496 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1 409142937 FWTSXUFPHOBKFI-QHCPKHFHSA-N 451.519 5.220 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 409271305 UMXNCPYAJLIAIU-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccc(Cl)cc3)C2=O)CC1 409351290 VMFJRPGTTRTDHU-HYARGMPZSA-N 485.005 5.214 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCc2ccccc2Cl)n1C 409363840 JGMAXSFEMNRTCL-SFHVURJKSA-N 483.852 6.195 0 40 JKAB CCCOc1ccc(OC)cc1-c1ccc(C(=O)O)c(COc2cccc(Br)c2)n1 585265763 QYNYNVXRTLRRRJ-UHFFFAOYSA-N 472.335 5.586 0 40 JKAB CN1CCCCCCN(C(=O)c2cccc(F)c2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561113 PSHKEGPRYYMLGE-AREMUKBSSA-N 488.603 5.604 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(-c3ccncc3)ccc21 643563623 GXLDUVXBHNTBKX-UHFFFAOYSA-N 458.606 5.089 0 40 JKAB COc1cc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(-c3cccc(Cl)c3)n2)cc1OC 2037873257 WGLIGOZDXYSQAW-UHFFFAOYSA-N 482.895 5.479 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccccc2)cc1 648205 IESOGROOAOJYNF-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB COc1cc([C@@H](C(=O)Nc2c(C)cccc2C)N(C)C(=O)c2ccc3ccccc3n2)ccc1O 792641 LEDCHEKQVHBABT-SANMLTNESA-N 469.541 5.018 0 40 JKAB CCCC(=O)Oc1c(Cl)cc(N(C(=O)CCC)S(=O)(=O)c2ccccc2)c(Cl)c1Cl 822148 YGFATUQZXHGRIX-UHFFFAOYSA-N 492.808 5.874 0 40 JKAB O=C(c1ccc(Br)cc1)N(Cc1ccco1)c1nc(-c2ccc(F)cc2)cs1 932857 HRTNLFOYYYAAME-UHFFFAOYSA-N 457.324 6.152 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CCSc2ccccc2)cc1 1096271 XCOHMGAZTCGXGQ-UHFFFAOYSA-N 461.008 5.570 0 40 JKAB COc1ccccc1CN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F 1333551 ZJRUKEFYAFPNQX-RUZDIDTESA-N 480.605 5.728 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 1333564 KQFLROMOVOZZHP-VWLOTQADSA-N 462.615 5.589 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=O)Nc3ccccc3Cl)cc2c1 1335613 ZCFYURYKOUPDRN-UHFFFAOYSA-N 491.975 5.823 0 40 JKAB O=P(Oc1ccccc1)(Oc1ccccc1)[C@H](Nc1ccc(C(F)(F)F)cc1)c1ccccc1 1565401 WWWILLQYIBPKKB-VWLOTQADSA-N 483.426 8.167 0 40 JKAB CCc1cc(I)ccc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 1859822 GTDCEIWGQOPGFJ-UHFFFAOYSA-N 486.136 6.673 0 40 JKAB COC(=O)c1c(NC(=O)/C=C/c2ccc(OCc3ccccc3C)c(OC)c2)sc2c1CCCC2 1912560 XYKVYGKSKGKQSO-FYWRMAATSA-N 491.609 5.961 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(C(=O)c2ccccc2)cc1 2031149 GGONKSCTWUGVQL-UHFFFAOYSA-N 460.558 6.960 0 40 JKAB C[C@@H](c1ccccc1)N(CC[C@@H](Cc1ccccc1)[C@@H]1CCOC(C)(C)C1)C(=O)c1ccco1 2197743 OGCVPMGFIMELPP-MSLLRLGPSA-N 459.630 6.937 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4c(Cl)cccc4Cl)n12)CC(C)(C)OC3 2220086 CVPDCBCGYFGSFL-UHFFFAOYSA-N 497.498 6.511 0 40 JKAB CC(C)(C)c1ccc(COn2c(=O)c(-c3ccc4ccccc4c3)[n+]([O-])c3ccccc32)cc1 2225069 NEXULTXKNLKIFF-UHFFFAOYSA-N 450.538 5.381 0 40 JKAB CC(C)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2242041 FMIFIHXZNWWBOY-HSZRJFAPSA-N 470.525 6.415 0 40 JKAB CCCCSc1nnc2n(CCCC)c3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3 2261399 FWOJYKNDUSNDQY-UHFFFAOYSA-N 450.652 6.008 0 40 JKAB O=C(NCCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)c1ccc(Cl)cc1 2264320 WWKYFABYRMROOI-UHFFFAOYSA-N 454.382 6.126 0 40 JKAB CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1cc(C(F)(F)F)ccc1N1CCCCC1 2264998 DMHWIZYQWXKGOJ-UHFFFAOYSA-N 488.514 5.209 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cc(I)ccc1Cl 2266613 WMFVQBZVAUKDTC-UHFFFAOYSA-N 492.675 6.144 0 40 JKAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 2395620 OGFPLRAZAONDIM-JOCHJYFZSA-N 497.975 5.716 0 40 JKAB Cc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc(Oc4ccccc4)cc1)C(=O)N3C(C)(C)C[C@@H]2C 2439060 YOGRBDYBDHCTJQ-ADXZGYQBSA-N 484.621 6.353 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1ccc(F)c(F)c1 2651504 UARBBPMHXPOQMF-UHFFFAOYSA-N 482.280 5.982 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)N(C)c4ccccc4)n2)Cc2cc(C)ccc2O3)cc1 2692263 BHLPLLUOVITDEP-UHFFFAOYSA-N 483.593 5.912 0 40 JKAB COc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)nc2c1Cc1cccc(C)c1O2 2693924 SJTDOMXSHUIYHH-UHFFFAOYSA-N 483.593 6.196 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(C)cc3C)nc3c(oc4ccccc43)c2=O)cc1 2713477 SFPORGYEFPOVAG-UHFFFAOYSA-N 499.592 5.547 0 40 JKAB CCC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(OC)cc4)nc4ccccc34)c2C(N)=O)C1 2751608 NFWFRKHJRJGTJH-QGZVFWFLSA-N 499.636 6.228 0 40 JKAB COc1cccc(OCCOc2ccc(Br)cc2/C=C2/N=C(c3ccccc3)OC2=O)c1 2985141 WHCJRMHTXPMFAR-PXLXIMEGSA-N 494.341 5.260 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cccc(Cl)c4)cc3N2)cc1 3011555 IMPZQRAPKZKZPU-HKUYNNGSSA-N 464.875 5.135 0 40 JKAB C[C@H](CNC(=O)Nc1ccc(Cl)c(Cl)c1)OC(=O)Nc1ccc(Cl)c(Cl)c1 3217928 HVGJGBBBHDRZFE-SECBINFHSA-N 451.137 6.059 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccccc3c2=O)c1C 3247997 KUPNCHCEDMCDFM-UHFFFAOYSA-N 457.599 5.857 0 40 JKAB Cc1cc(SCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c(C)cc1Br 3260787 KHWHANXWZUNBAN-UHFFFAOYSA-N 478.195 5.042 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc(OCc2ccccc2)cc1 3283726 NCGQGTYLSRLNDJ-OVCLIPMQSA-N 453.441 5.062 0 40 JKAB Fc1ccccc1-c1nnc(SCc2ccc(Br)cc2)n1CCc1ccccc1 3300115 YECZRZVYZQSJHN-UHFFFAOYSA-N 468.395 6.382 0 40 JKAB CC(=O)Nc1ccccc1C(=O)C(=O)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31 3304667 GOYXANXEPGUENT-HHHXNRCGSA-N 483.612 5.750 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3-c2ccccc2)cc1 3313478 NCUVMBYKLDGLFN-UHFFFAOYSA-N 482.565 5.561 0 40 JKAB Cc1sc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3-c3ccccc3)[nH]c(=O)c2c1C 3425898 INYHUEGJYBXAGX-UHFFFAOYSA-N 480.018 5.795 0 40 JKAB C/C=C\C(/C=C\C)(C(=O)OCCN(CC)CC)C(/C=C\C)(/C=C\C)C(=O)OCCN(CC)CC 4778086 JRINUDKUYYDBPW-MQDKSMIDSA-N 476.702 5.034 0 40 JKAB COc1ccc(CCN2[C@H](CC(=O)c3ccccc3)CCC[C@@H]2CC(=O)c2ccccc2)cc1 5082452 AMSBWFOEIREWJZ-MKPDMIMOSA-N 455.598 6.007 0 40 JKAB COc1ccc([C@]23OCN(c4ccccc4)[C@]2(c2ccc(OC)cc2)c2ccccc2N3C)cc1 5615482 CJNIAYFICOOZRS-IHLOFXLRSA-N 464.565 5.745 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)ccc1OCc1ccccc1Br 8432087 PKLUDVZCUOXQNI-BKUYFWCQSA-N 478.342 5.690 0 40 JKAB COc1ccc2c(c1)c(CC(=O)OC/C=C/c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 8452179 LYLQYJYCLOSVOA-RMKNXTFCSA-N 473.956 6.099 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3cccc(Cl)c3)c3ccccc32)cc1C 8590464 PJBHQKSEQJIVRI-UHFFFAOYSA-N 466.990 5.524 0 40 JKAB Cc1c([C@@H](c2ccccc2Cl)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C 8682544 OBNRNAFOPICWLO-HSZRJFAPSA-N 472.928 5.130 0 40 JKAB CCn1c(C)cc(C(=O)CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(OC)cc2)c1C 8720434 MNJGHANVJPYEFR-FQEVSTJZSA-N 481.666 5.236 0 40 JKAB Nc1c(-c2nc(-c3ccccc3)cs2)c2ccccn2c1C(=O)c1ccc(Br)cc1 8767090 AQWAJYUNEGYCJG-UHFFFAOYSA-N 474.383 6.306 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2 8793714 NAIQLKUNCCWAFD-UHFFFAOYSA-N 493.588 6.582 0 40 JKAB CCCCOc1cccc(C(=O)Nc2nonc2-c2ccc(OCCC)c(OCCC)c2)c1 8867872 JCSWUTDYPHSHLN-UHFFFAOYSA-N 453.539 5.745 0 40 JKAB COc1c(Cl)cc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 8869680 NQWNABAQYPQPHL-GOSISDBHSA-N 484.445 5.129 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4cc(C)cc(C)c4)nn3)s2)cc1 8875763 ZUFUFLMFFXDJJE-UHFFFAOYSA-N 476.627 5.932 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](C)Cc4c[nH]c5ccccc45)c(C)c3cc12 8879467 VVHOIOYQFSOAFV-INIZCTEOSA-N 456.542 5.626 0 40 JKAB biogenic CCc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc(Cl)cc(Cl)c4OC)c3)nc2c1 8899341 GMMCCFPZIJCKLB-UHFFFAOYSA-N 475.759 7.278 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 8899441 ZTPLETMLULWZGF-NTUHNPAUSA-N 491.385 7.041 0 40 JKAB Cc1cccc(C)c1N1C(=O)N(Cc2ccc(Br)cc2F)c2ccccc2S1(=O)=O 9319401 MZUHNEINJIJTCQ-UHFFFAOYSA-N 489.366 5.541 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C(C)C)c1 9329069 MXNIGCSEIWOXST-UHFFFAOYSA-N 460.603 5.939 0 40 JKAB Cc1cc(Br)cc(Cl)c1OCC(=O)N(C)[C@@H](c1ccc(Cl)cc1)c1nccn1C 9338143 GARZKVHVVOCMMO-IBGZPJMESA-N 497.220 5.425 0 40 JKAB CCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n2)cc1 9367404 ZSFFDYFZJJFYCN-QZTJIDSGSA-N 483.659 5.291 0 40 JKAB COc1ccc(CCNCC[C@@H](Cc2ccccc2Cl)[C@H]2CCOC(C)(C)C2)cc1OC 9410366 IOHBCDZCJJMTLK-GMAHTHKFSA-N 460.058 5.944 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccc(-c2ccccc2)cc1 9446210 VCBDACRGTIOGDS-UHFFFAOYSA-N 466.631 7.823 0 40 JKAB Cc1ccc(C(C)C)c(OCCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)c1 9462232 RLDQFBLBHJJIIE-IMRQLAEWSA-N 484.621 5.737 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccc(N2CCCCC2)cc1 9468309 VMZWSSRTIQIWHM-UHFFFAOYSA-N 458.971 5.023 0 40 JKAB CC(=O)c1ccc(-c2ccc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)o2)cc1 9492355 UXBDVRCKVHKGKS-UHFFFAOYSA-N 453.520 5.684 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 9495155 OBOLMCZBLMIFDB-UHFFFAOYSA-N 480.615 5.282 0 40 JKAB Cc1oc2cc(OCC(=O)Nc3ccc4c(c3)OCO4)ccc2c(=O)c1-c1c(F)cccc1Cl 9546847 PBJLDHIIFPWRQP-UHFFFAOYSA-N 481.863 5.307 0 40 JKAB CCOc1ccccc1N(C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1nc2ccccc2s1 9637971 BITBUEVAKDGUPP-CCEZHUSRSA-N 490.581 6.099 0 40 JKAB C[C@H](Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 9779789 ARIKWODZJPUOHV-JKSUJKDBSA-N 472.570 5.046 0 40 JKAB Cc1n[nH]c(O)c1[C@@H](c1ccccc1OCc1ccc(Cl)cc1Cl)c1c(O)n[nH]c1C 9805800 OYDQMBFLNHDURD-UHFFFAOYSA-N 459.333 5.227 0 40 JKAB O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1cc(I)ccc1Cl 10120021 WCBPGEAMCYEUDV-UHFFFAOYSA-N 488.712 5.929 0 40 JKAB CCCC(=O)N1c2ccccc2[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1C 10153247 GSRPUJVLDWRPKE-UQBPGWFLSA-N 483.033 6.202 0 40 JKAB O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 10322589 WYHGDYDUMVBRAS-UHFFFAOYSA-N 492.501 5.511 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)NC(c1ccccc1)c1ccccc1)S(C)(=O)=O 10334709 LUFFRQBRDUYLSL-UHFFFAOYSA-N 471.022 5.100 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 10710055 RKLHCZFRPHNNEW-JTQLQIEISA-N 457.631 5.423 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)c1 11915649 ZFANDBLSZUFZES-UHFFFAOYSA-N 469.472 6.348 0 40 JKAB CCOc1ccc(CC(=O)Nc2cc(C)nn2-c2nc(-c3ccc(OCC)cc3)cs2)cc1 12442183 GIZYHLSGFBAGHK-UHFFFAOYSA-N 462.575 5.283 0 40 JKAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)C34CC5CC(CC(C5)C3)C4)n2)cc1OC 12442235 HHCJDUBNWFNOGU-UHFFFAOYSA-N 478.618 5.476 0 40 JKAB CN(C)c1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(Cl)cc32)cc1 12485610 OBMZKEKLBCWFQJ-UHFFFAOYSA-N 453.771 5.602 0 40 JKAB CC(=O)Oc1ccc(-c2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1 12498082 MVCGUIZAGHNMBM-UHFFFAOYSA-N 490.603 5.826 0 40 JKAB CCN(C(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)c1cccc2ccccc12 12558533 IJAKTJQJAALDNN-GOSISDBHSA-N 477.609 5.327 0 40 JKAB CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N(CC)CC)c1)c1nc2cc(Cl)ccc2s1 12814195 RMQFPJGVDROGEO-UHFFFAOYSA-N 486.446 5.300 0 40 JKAB Cn1c(SCc2cc(=O)oc3cc(O)c(Cl)cc23)nnc1-c1ccc(C(C)(C)C)cc1 12974858 WTMAARZEBHXFPG-UHFFFAOYSA-N 455.967 5.537 0 40 JKAB O=C(CCc1nnc(-c2ccsc2)o1)NCCCCOc1ccc(OCc2ccccc2)cc1 13011975 CLOWUSJKGGHXSE-UHFFFAOYSA-N 477.586 5.285 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 13034012 JVPSOHUQVHULHK-XMMPIXPASA-N 464.658 5.508 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 13096073 WIDPGCCOCRTYNX-UHFFFAOYSA-N 486.808 5.058 0 40 JKAB CCCCNS(=O)(=O)c1ccc2c(c1)nc([C@H](C)Oc1ccc(Cl)cc1C)n2CCCC 13148029 RWFWTFAMVVDWKM-SFHVURJKSA-N 478.058 6.017 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccccc1Cl 13498145 WGBKVUHSCOJTGW-XMMPIXPASA-N 470.997 5.916 0 40 JKAB Cc1cccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)c1 13583084 YXXRPHMVGLFUFU-HXUWFJFHSA-N 474.695 7.199 0 40 JKAB C[C@@H]1[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](C)C1(O)Cc1ccccc1Cl 13583998 DOEPBBBBSKBRKS-PXHMUHRZSA-N 474.859 7.278 0 40 JKAB CCOc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)ccc1O 13592720 LIEPOPJIKJBLKK-HCLMJZEPSA-N 474.601 5.251 0 40 JKAB biogenic,in-vitro COc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3cccc(C(C)=O)c3)ccc2c1=O 13655719 XQBNOVLYMVBPRH-UHFFFAOYSA-N 473.481 5.122 0 40 JKAB O=C(Nc1ccccc1SCc1ccc(Cl)cc1)c1ccccc1I 13671874 OXQVSEQNUJREIF-UHFFFAOYSA-N 479.770 6.489 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12 13748992 SHFYBACIVIIWMV-UHFFFAOYSA-N 460.411 6.704 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2Cc2ccco2)cc1 13805510 ZNEWEMWXBNIGHZ-UHFFFAOYSA-N 462.575 5.154 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)ccc1OCc1ccccc1 13928542 WSXVXYVFHYOFOW-NDENLUEZSA-N 464.315 5.381 0 40 JKAB CC(C)N(Cc1nnc(-c2ccccc2Br)o1)C(=O)c1cc2c(F)cccc2s1 14231260 PQKOLGPYIFYMQA-UHFFFAOYSA-N 474.355 5.904 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCCC[C@@H]2C)cc1 14271910 DHHHYQGHDXCCRF-ZDUSSCGKSA-N 452.407 5.508 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)sc2c1 14462666 MWEBWTCDOOOKPM-UHFFFAOYSA-N 457.385 5.474 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 15946097 ZQZWYMWAHGFOAO-OYHNWAKOSA-N 499.474 7.741 0 40 JKAB Cc1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2Cc2ccc(Cl)cc2Cl)cc1 16043591 OZKIBPPJBVOGRU-NFFVHWSESA-N 494.274 8.419 0 40 JKAB O=C(Cc1cccc2ccccc12)NC[C@H]1CCC[C@@H](CNC(=O)Cc2cccc3ccccc23)C1 16526283 VQRKIUHDGCXSTQ-PSWAGMNNSA-N 478.636 5.817 0 40 JKAB CCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Br)c1OCc1ccccc1 16688619 HCXCTAIDXRLCMI-UHFFFAOYSA-N 470.363 5.415 0 40 JKAB CCCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(OC)c2)s1 16750636 GOYPDVJBCRHLKH-IBGZPJMESA-N 467.934 5.009 0 40 JKAB O=C1O[C@](c2ccccc2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21 16969479 VPEHKIYQFVOKIE-HXUWFJFHSA-N 460.121 5.380 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1 17206822 CUZMFBAOAFKAHO-UHFFFAOYSA-N 478.883 5.846 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)CCCc3nc(-c4ccccc4Cl)no3)n2)cc1 19816285 QODDDTPTFRASIA-UHFFFAOYSA-N 468.966 5.874 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(SCc2nnc(-c3ccc(C(C)(C)C)cc3)o2)o1 19929149 WKCGLYXTWARDRH-UHFFFAOYSA-N 456.955 6.038 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(N(CC)S(=O)(=O)c2ccc(C)cc2)cc1 19938052 UNZBCKPTHIZGRI-UHFFFAOYSA-N 480.630 5.353 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 20040649 HOOFXDCUFIQOPR-UHFFFAOYSA-N 463.386 5.091 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 20239761 OOMVSRNWIMMTSM-RUZDIDTESA-N 483.058 5.636 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccccc3)C2)cc1 20491381 JJNDZQDBMDYEGU-UIOOFZCWSA-N 496.636 5.790 0 40 JKAB O=C(CCCCCCCCCCC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12 20534002 GYFADSFGWYUDLW-UHFFFAOYSA-N 480.652 8.471 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(-c4cccc(Br)c4)o3)cs2)cc1OC 21324824 JBFBTTTTYKBAGE-UHFFFAOYSA-N 490.404 5.932 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(Cl)c4Cl)c3)oc2cc1C 21578938 NLVWKNWXEXMFJT-UHFFFAOYSA-N 484.408 6.854 0 40 JKAB Cc1ccc(C(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c(C)c1 26506401 VHKHJTDOUFCMMH-UHFFFAOYSA-N 485.653 6.736 0 40 JKAB Cc1ccc(C(=O)Nc2c(-c3ccccc3)nc3c(Br)cc(Br)cn23)cc1 27015396 CBOKYMJNIQUQGX-UHFFFAOYSA-N 485.179 6.087 0 40 JKAB O=C(O)[C@@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1 32073072 KFULQCCVFALNFW-DZIAZQJWSA-N 451.570 5.292 0 40 JKAB O=C(Nc1cc(Br)c(O)c(Br)c1)C(c1ccccc1)c1ccccc1 32116699 FCYINIZLDATDKS-UHFFFAOYSA-N 461.153 5.688 0 40 JKAB O=C(CSc1nnc(SCc2c(Cl)cccc2Cl)s1)NCCCc1ccccc1 32727415 FVIUYCGXUUQZJM-UHFFFAOYSA-N 484.499 5.978 0 40 JKAB O=C(CCc1nc(CSc2nc(-c3ccc(Cl)cc3)cs2)no1)Nc1ccccc1F 33270760 MDSVUQRRBSYSLS-UHFFFAOYSA-N 474.970 5.849 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1 33567287 VFYTUDVHNDANKL-UHFFFAOYSA-N 480.492 5.810 0 40 JKAB COc1cc(OC)c2nc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)sc2c1 33745278 UEWIARRKGXMRKG-UHFFFAOYSA-N 498.438 5.962 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(OC)cc4)c3C)C(O)=NC2=S)cc1 33750907 YJCFPYWUKBXHIE-HZHRSRAPSA-N 459.571 5.337 0 40 JKAB Cc1ccc(Cn2cc(Cl)c(NC(=O)c3cccc(OCc4c(C)noc4C)c3)n2)cc1 36617888 LDWKXXDXHSUTSF-UHFFFAOYSA-N 450.926 5.329 0 40 JKAB O=C(c1ccc2ccccc2n1)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 40487506 VSYKJQIOLHKXBN-VWOHUWHGSA-N 455.608 6.795 0 40 JKAB Cc1csc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2ccc(OC(F)(F)F)cc2)n1 44087926 BRBILCZWIJYPPL-UHFFFAOYSA-N 490.532 5.934 0 40 JKAB CCOc1ccc(-c2nc(CN(c3ccccc3OC)S(=O)(=O)c3ccccc3C)c(C)o2)cc1 48989823 MAJKHLRRENXOEV-UHFFFAOYSA-N 492.597 5.761 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 57314338 OINFTWJIKATQLV-UHFFFAOYSA-N 472.658 5.259 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1 57417067 LIQRIEXALVFQJQ-UHFFFAOYSA-N 467.591 5.247 0 40 JKAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCC(CN4C[C@@H](C)O[C@H](C)C4)CC3)o2)cc1 58312990 VGUNBNCPIHBVCR-FGZHOGPDSA-N 473.617 5.278 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cs1 62640175 BWTMIVSCYGLWCU-UHFFFAOYSA-N 498.652 5.556 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c(C)c2c1 71761904 HICFRFZZBSIBDI-UHFFFAOYSA-N 479.480 5.508 0 40 JKAB Cc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H](C)Nc3nc(SCc4cccc(C)c4)nn32)cc1 80325154 XDMWIFHXJUQRKP-KSNOWIBYSA-N 483.641 5.846 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)c3ccccc3C2=O)cc1 95949657 KUKXKAZZHJELJF-VFCFBJKWSA-N 473.528 6.258 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1Cl 100187187 JIVWCXVJEPEHHK-VLHNATBGSA-N 451.953 6.072 0 40 JKAB CC[C@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccccc1 101034772 XXKMPSOWEGGEBU-QGDZQMKYSA-N 475.338 5.614 0 40 JKAB CC(C)(C)c1cc(-c2cs/c(=N/Cc3ccco3)n2-c2ccccc2)cc(C(C)(C)C)c1O 101050583 YUICGULLBPKKTB-PBBVDAKRSA-N 460.643 7.200 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](c5ccccc5)CC[C@H]4C3=O)cc2)cc1 102097052 KABJEZDXXNEIOY-AUTMPROSSA-N 495.575 5.497 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(CC)cc4)[C@H]3C2=O)cc1 102736465 ZFEIGZFMWSEKRO-UODIDJSMSA-N 456.542 5.089 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc3o2)cc1 109039265 KCARCHYEANVRHL-UHFFFAOYSA-N 453.350 7.577 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)c1 214493548 LSTFDQIVNKFADS-HZHRSRAPSA-N 458.539 5.249 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222539904 FWNYGYCTJJVFCV-XXBNENTESA-N 475.029 5.066 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 223014199 QBGCCTDHPBFDEE-QGZVFWFLSA-N 481.489 5.949 0 40 JKAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223668888 RBJXRUZQCNMZEB-LEWJYISDSA-N 476.385 5.184 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 223770021 BCRXOEHXOWDJHB-DNQXCXABSA-N 494.542 6.077 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3)o2)cc1 223872793 DKTXSUISUOHTKP-PKTZIBPZSA-N 492.398 5.987 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 223906157 ZOSWDZSLUBUYFX-LOSJGSFVSA-N 457.578 5.255 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 223965188 HCESWUBUWHBRDV-SFHVURJKSA-N 451.032 5.704 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 223965277 AGQOSYGPPOCKOT-OAHLLOKOSA-N 483.823 5.502 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224034634 CCXPYZNOLTXHNN-HSZRJFAPSA-N 495.516 5.993 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccc(Cl)c(C)c1 224204730 DMWRQNKOMJXSPO-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccc(C(C)C)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224219860 CQXWBUXJUIOLEX-PMERELPUSA-N 498.711 6.606 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)c1 224228860 KEDFIGDIQXOEOA-BJKOFHAPSA-N 462.981 6.150 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 224241860 FJIGLFZMNHBUBH-XMMPIXPASA-N 482.983 5.024 0 40 JKAB COc1ccc(OCc2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2OC)cc1 224268736 ZDSNCSXKMXLJDJ-UHFFFAOYSA-N 467.565 6.125 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1 224373547 FWIGOVGKMLYDLB-LJQANCHMSA-N 479.448 5.650 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1 224396598 OOZSGVOBRDXHNF-HXUWFJFHSA-N 487.880 6.073 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1COc1cc(C)cc(C)c1 224538215 YYSGLZRMXVLZSR-UHFFFAOYSA-N 493.556 5.337 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224663351 BXSGWJLICIHHRZ-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1cccc2ccccc12 225001659 LFWRVYGSKSYTOR-QHCPKHFHSA-N 456.630 5.681 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 225036931 GPOVMCRBVUOQFS-RUZDIDTESA-N 487.109 6.387 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225083575 MZKNKHNJSWKQOE-AREMUKBSSA-N 497.639 5.365 0 40 JKAB COc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225286036 CBRJFRRKCHTFTM-PMERELPUSA-N 498.667 5.635 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)ccc1C 225482374 YRPDWCGKEFKILU-HHHXNRCGSA-N 490.619 5.378 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCCC[C@@H]4C)cc3)CCOCC2)cc1 225584621 DTVHYRSNAFZWMH-QFIPXVFZSA-N 466.622 5.025 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCc3ccc(CN4CCCC4=O)cc3)c2)cc1 225649701 SOPKWASNEBXXHG-UHFFFAOYSA-N 499.680 5.824 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 225700892 DTSUFLDFPJTUJB-OAQYLSRUSA-N 477.468 5.014 0 40 JKAB Cc1ccccc1[C@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225807319 KLHOELGLLUVSQE-INIZCTEOSA-N 473.019 5.113 0 40 JKAB Cc1nc2cc(CCC(=O)N3CCC[C@@H]3c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)ccc2[nH]1 257241367 HXUONCNTFMDHKG-AREMUKBSSA-N 492.545 6.172 0 40 JKAB COc1cccc(-c2cc(C(=O)N3[C@H](Cc4ccccc4)[C@@H]4C[C@@]5(C)[C@H](CCC[C@@H]35)N4C)on2)c1 257289750 QAAGJCJSRHVKTQ-FBMGDHKISA-N 471.601 5.049 0 40 JKAB Cc1nc2cc(C(=O)N3CCC[C@@H](c4cccc(-c5cccc(Cl)c5)n4)C3)ccc2n1CCO 257344319 ZWQNHUDGXFWIKI-OAQYLSRUSA-N 474.992 5.072 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2Cl)cc1C 408546777 VSZGECVNVLWQJJ-UHFFFAOYSA-N 497.060 5.853 0 40 JKAB CN(c1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 408580803 RTONMEPYMMKITB-UHFFFAOYSA-N 469.777 5.724 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)cc1 408643507 BJJZPPIGUJRXEZ-UHFFFAOYSA-N 497.016 5.954 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)c(C)c2)cc1C 408674559 AJEBLCJPAWRAMV-UHFFFAOYSA-N 472.994 5.392 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)c2c1 408677709 DYSBIDLJZCGTCN-UHFFFAOYSA-N 491.978 7.368 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5cccc(C)c5)cc4)c3)C(=O)[C@H]2C1 408682170 KDUFUNMLUUCZCA-FTJBHMTQSA-N 466.537 5.885 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(C)c(C)c3)nc2-c2ccc(Br)cc2)c1 408694739 MEXVTKWWOXCSIA-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)S2)cc1 408775507 TXELADBEGGILNB-MTCPJELPSA-N 454.935 5.460 0 40 JKAB CCOc1cc(CNc2ccccc2CC)cc(Br)c1OCc1cccc2ccccc12 409110016 PMWVTZLRIPNYBC-UHFFFAOYSA-N 490.441 7.755 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1ccccc1F 409112022 BJMNOPSCZJBANB-UHFFFAOYSA-N 478.789 7.140 0 40 JKAB CCN1C(=O)S/C(=C\c2cn(Cc3ccccc3Cl)c3ccc(Br)cc23)C1=O 409126260 OFQKXJKUHNNUMA-OCKHKDLRSA-N 475.795 6.162 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)c(C)c4)o3)NC2=S)cc1 409140916 GXDPUGDMOGELRM-MOSHPQCFSA-N 483.387 5.678 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3C)C2=O)ccc1Cl 409169085 POKKSVHXSMLUKT-UDWIEESQSA-N 486.977 5.280 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(OCC(N)=O)cc2)cc1 409172810 LOWMNBJUNXEAHS-LJAQVGFWSA-N 477.564 5.225 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccccc2O)c(C)c1 409412508 QVCSYTDIWPIDHW-UHFFFAOYSA-N 458.587 5.604 0 40 JKAB Cc1nn(C)cc1NC(=O)COc1cccc([C@@H]2OC[C@@H](c3ccccc3F)C[C@H]2C(C)C)c1 585291570 DISXCUVIRYNHJM-XAXKJMDRSA-N 465.569 5.403 0 40 JKAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)CCc1ccccc1)CC2 643565329 WUZIYUZBUAYTEM-UHFFFAOYSA-N 476.661 5.272 0 40 JKAB CC(C)Cc1cc(C(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2CC(C)C)on1 643582187 VAWUMEVAIZYTOG-DEOSSOPVSA-N 461.606 5.935 0 40 JKAB CCCn1ccc(C(=O)N2CCCCCCCN(CC)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)n1 643582511 DQPIAVMFYQGKIP-VPUSJEBWSA-N 494.680 5.552 0 40 JKAB CCC(=O)N1c2ccc(Br)cc2-c2nnc(SC)nc2O[C@@H]1c1ccc(Cl)cc1 684869 VYDUUTMRPJTTPV-LJQANCHMSA-N 491.798 5.511 0 40 JKAB COc1cc([C@H](C(=O)Nc2c(C)cccc2C)N(C)C(=O)c2ccc3ccccc3n2)ccc1O 792640 LEDCHEKQVHBABT-AREMUKBSSA-N 469.541 5.018 0 40 JKAB Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2cccc(Br)c2)C(Cl)(Cl)Cl)cc1 820652 HLNUBKQOTRXKJQ-HNNXBMFYSA-N 495.657 5.170 0 40 JKAB COc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3ccccc3C)n2-c2ccc(C)cc2)cc1 906705 HLVLHHJKAITSCV-FQEVSTJZSA-N 488.613 5.591 0 40 JKAB O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 938085 MWJOWUYEWYOJSE-JTQLQIEISA-N 472.111 5.073 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 1011367 GGKQNZVESSJPCO-NVMNQCDNSA-N 466.328 5.232 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1ccc(Cl)c(C(F)(F)F)c1 1223913 VDFAWMKYXTVVTO-UHFFFAOYSA-N 493.894 5.441 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c(Cc2ccccc2)nc2ccccc21)[C@@H](C)COC 1470644 MTWWRDXWLMLIHN-QFIPXVFZSA-N 455.602 5.566 0 40 JKAB Oc1ccc2ccccc2c1-c1c(OC(c2ccccc2)c2ccccc2)ccc2ccccc12 1765601 SFJHDWMUAQPOLG-UHFFFAOYSA-N 452.553 8.534 0 40 JKAB Fc1ccc([C@H]2C3=C(N=C4SC=C(c5ccc(Br)cc5)N42)c2ccccc2CC3)cc1 1830620 ZYEDKFYUQYNTMT-VWLOTQADSA-N 489.413 7.404 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(C)cc4C)c3)nc2c1 1866392 NZXVLKCKYLJKCH-QGZVFWFLSA-N 462.977 7.296 0 40 JKAB CCc1ccc2oc(-c3ccc(OC)cc3)c(OCC(=O)Nc3ccc(OC)cc3OC)c(=O)c2c1 1987758 BOPGTNHVCCUGNP-UHFFFAOYSA-N 489.524 5.066 0 40 JKAB CCCCCCc1c(C)c2ccc(OCC(=O)c3ccc(Br)cc3)c(C)c2oc1=O 2151823 YPVZXYSHZYAWAV-UHFFFAOYSA-N 471.391 6.557 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)c1ccccc1Br 2203623 JVVIFHIQBLYSNP-UHFFFAOYSA-N 451.349 5.067 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)Nc1ccc(Oc2ccccc2)cc1 2263933 YRWLYSBZFGNNCX-UHFFFAOYSA-N 472.526 5.703 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4ccc(OC)cc4)c23)CO1 2399055 GYGWCWWRWBWJKN-QFIPXVFZSA-N 475.661 5.394 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2444767 RBJPTQLIFGQKCF-UHFFFAOYSA-N 476.045 7.169 0 40 JKAB CC(C)N(C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)c1ccccc1 2465706 PTAKDHBHJPVYLJ-UHFFFAOYSA-N 475.639 5.470 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cccnc1 2616372 WZYRMCQJNDLWQI-OAHLLOKOSA-N 484.412 6.064 0 40 JKAB CC(C)(C)c1ccc(OCc2ccc(C(=O)NC[C@@H](CCC(=O)O)C(F)(F)F)cc2)cc1 2649109 VZJAYRIQHMGIAC-LJQANCHMSA-N 451.485 5.336 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc2c1CC[C@H](C)C2 2754345 AFEJMKGLBRNCFG-GAJHUEQPSA-N 465.640 6.522 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(Cn5nc(C(F)F)cc5C(F)F)nc4c23)C1 2803016 ARUZBMBIPNLWRS-LLVKDONJSA-N 480.535 6.000 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4Cl)cc3N2)cc1OC 3012075 DDSWBCDACJCCEL-UZLBHIALSA-N 494.901 5.144 0 40 JKAB O=P(Oc1ccccc1)(Oc1ccccc1)[C@H](NS(=O)(=O)c1ccccc1)c1ccc(F)cc1 3164316 HUJTXAFHLNZPHP-VWLOTQADSA-N 497.484 6.154 0 40 JKAB C[C@H](NC(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1)c1ccccc1 3222354 ALAMHFFLPMJLCE-KRWDZBQOSA-N 462.600 6.044 0 40 JKAB CCO[C@]1(c2cccs2)OC(c2cccs2)=C(c2cccs2)O[C@H]1c1cccs1 3268158 QXVGMZFEPIFXBI-FCHUYYIVSA-N 458.651 7.436 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2)c1C 3342175 PSPMBYKGXAVNNV-UHFFFAOYSA-N 465.962 5.162 0 40 JKAB COc1cc(C(=O)Nc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1 3353854 CCRYRCQMNSEESQ-UHFFFAOYSA-N 456.292 5.018 0 40 JKAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCc1ccc(Cl)cc1Cl 3377299 CLXRYMFSNJPVJE-ZDUSSCGKSA-N 456.370 5.803 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 4118918 NOLJXRTYQXGALG-MUUNZHRXSA-N 488.653 5.567 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)n1-c1ccccc1 6177023 ALGVMVVWHMPCAW-UHFFFAOYSA-N 496.592 5.739 0 40 JKAB CC(C)c1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2nc(-c3ccc(F)cc3)cs2)cc1 8405127 URGNENNLJPSKAC-SANMLTNESA-N 459.565 7.567 0 40 JKAB Cc1nc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)[nH]c(=O)c1Cc1ccccc1 8592600 ALKZGPVFUOITTG-UHFFFAOYSA-N 467.900 5.072 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nnc2-c2ccncc2)cc1 8825135 FBNMGBAEUKFVJZ-UHFFFAOYSA-N 455.587 5.111 0 40 JKAB O=C(Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12)c1cc(-c2ccccc2O)[nH]n1 8845181 SHAMIWSEAYSABQ-UHFFFAOYSA-N 457.873 5.665 0 40 JKAB c1ccc(Sc2ccc(-c3nc(-c4cccc5ccccc45)[nH]c3-c3ccccc3)cc2)cc1 8854569 FVKJLLFIFDXZBS-UHFFFAOYSA-N 454.598 8.715 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1 8900113 FATQJJQNXRJAFR-UHFFFAOYSA-N 492.156 6.825 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)sc2c1 8903247 BCISGQJGRHKYFV-UHFFFAOYSA-N 454.935 6.419 0 40 JKAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c12 8952222 MTNONFBNNHZHJD-UHFFFAOYSA-N 471.594 5.681 0 40 JKAB biogenic O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(C(=O)O)cc1 9064756 SWNMCBJKKKUKRD-JXMROGBWSA-N 461.326 5.478 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)cs2)c1 9158021 ZTEHMAIEDGVOPM-SFHVURJKSA-N 483.343 5.079 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(C4CC4)n3-c3ccccc3)cs2)cc1 9209146 NCFCWLAJVDYMGO-UHFFFAOYSA-N 461.616 5.383 0 40 JKAB COc1cccc(-n2c(/C=C/c3c(C)n(Cc4ccccc4)c4ccccc34)nc3ccccc3c2=O)c1 9309434 WKSJGJWVNGSKEJ-FMQUCBEESA-N 497.598 6.876 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(OC)cc2)cc1 9309447 MAIMOKRRXBWQQJ-HXUWFJFHSA-N 486.641 6.496 0 40 JKAB COc1cc(/C=C/c2nc3ccc(Br)cc3c(=O)n2-c2ccccc2C)ccc1O 9428350 SODQNFATDRSGFM-XYOKQWHBSA-N 463.331 5.341 0 40 JKAB COc1ccc(CNCC[C@@]2(c3cccc(C(F)(F)F)c3)CCOC(C)(C)C2)cc1OC 9453586 XBAHYNJLXPJXCZ-XMMPIXPASA-N 451.529 5.729 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1 9556546 MHHCWURYEWFPPF-JOCHJYFZSA-N 460.555 5.958 0 40 JKAB Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)c1 9579511 XEGLWNHCGWXCLR-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CC(C)(C)OC(=O)N1[C@@H](C(=O)N2CCN(c3ccccc3)CC2)CS[C@@H]1c1ccc(Cl)cc1 9601588 PFGQMILFLVHJBD-FYYLOGMGSA-N 488.053 5.040 0 40 JKAB COc1cc(/C=C/C(=O)N(c2nc3ccccc3s2)c2cccc(Cl)c2C)cc(OC)c1OC 9637965 LZFCABPWATVUQT-OUKQBFOZSA-N 495.000 6.662 0 40 JKAB COc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(F)c(F)c3F)n2Cc2ccco2)c1 9669942 NMXXGRIJQVXFMV-CYBMUJFWSA-N 488.491 5.132 0 40 JKAB CCCCOc1cccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)c1 9696606 ZEGBDFXPINISCY-UHFFFAOYSA-N 464.587 5.450 0 40 JKAB C[C@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)Nc1ccccc1-c1ccccc1 9956829 OCOWIFBYELIUQC-IBGZPJMESA-N 490.515 5.338 0 40 JKAB O=C(NCCSCc1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 9968867 NWWFZLKJMMYAGJ-SANMLTNESA-N 462.640 5.124 0 40 JKAB Clc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2ccccc2Br)cc1 9969680 XNZPNIPIPKXQPH-NRFANRHFSA-N 490.626 7.221 0 40 JKAB Cc1cc(C)cc(C(=O)N(C(=O)c2cc(C)cc(C)c2)c2ccc(I)cn2)c1 10119474 JNDXUMFKYJGUAH-UHFFFAOYSA-N 484.337 5.407 0 40 JKAB CCOCCCn1c(SCc2csc(-c3cccc(OC)c3)n2)nc2ccccc2c1=O 10786103 QIIZEPHVIGATGS-UHFFFAOYSA-N 467.616 5.248 0 40 JKAB COc1cc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c3ccccc3n2)cc(OC)c1OC 12312025 KJVOMCRQHRWJAG-UHFFFAOYSA-N 472.585 5.626 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)nc2ccc(F)cc12)NC1CCCCC1 12487931 FUINJVSDOWECEI-UHFFFAOYSA-N 474.399 5.739 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1cccc2ccccc12 12489366 XSESJXKQEJCKTI-IBGZPJMESA-N 462.578 6.478 0 40 JKAB Clc1ccc(-c2cnc(-c3ccc(-c4ccccc4Cl)o3)c3[nH]c4ccccc4c23)c(Cl)c1 12538305 VLPHWKBLSVEYAP-UHFFFAOYSA-N 489.789 9.270 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(Br)cc3C)s2)cc1C 12577392 KEZPEXRJLWNHPT-UHFFFAOYSA-N 463.426 5.700 0 40 JKAB COC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CCC4)sc2c1CCCCC2 12624964 VBSRNUNVSWUVMY-UHFFFAOYSA-N 473.645 5.028 0 40 JKAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@H](C)CCCC(C)C)nnc23)c(C)c1 12633411 HFZMRMVDAXQAEC-HXUWFJFHSA-N 491.661 5.073 0 40 JKAB O=C(CN(CCc1ccccc1)C(=O)c1ccccc1)Nc1nc(-c2ccc(F)cc2)cs1 12635353 HSSXFSOKJZNXFJ-UHFFFAOYSA-N 459.546 5.273 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)CSc1nc(C(C)C)nc2sc3c(c12)CCCC3 12640016 AEPACCAIDITLKK-UHFFFAOYSA-N 469.632 5.601 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 12649363 KJCLZRUIVGBDLT-IAGOWNOFSA-N 454.621 5.956 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)Nc1cc2c(cc1Cl)OCO2 12776922 FWFZOKPEPLTPCA-UHFFFAOYSA-N 484.990 5.168 0 40 JKAB CCn1c(S[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)nnc1-c1ccccc1OC 12818537 UNOQCPBVQQXNDY-OAQYLSRUSA-N 486.641 5.683 0 40 JKAB COc1ccc(/C=C2\N=C(SCC(=O)Nc3cccc(C)c3)N(c3cc(C)cc(C)c3)C2=O)cc1 12974034 ONDTVKUHJPOMKB-XYGWBWBKSA-N 485.609 5.736 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2cccc(OCc3ccccc3)c2)NC(=O)N1 13114328 CMZJRHIZRPXAQQ-HSZRJFAPSA-N 492.373 5.295 0 40 JKAB Cc1cc(C(=O)COc2cccc(Cl)c2Cl)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 13140999 HBEULADJYUIOPO-UHFFFAOYSA-N 484.383 5.460 0 40 JKAB Cc1ccccc1C1[C@@H]2C(Cl)(Cl)[C@]2(c2ccccc2)O[C@@]2(c3ccccc3)[C@@H]1C2(Cl)Cl 13305468 YHVRYBGHWQMKOI-GJVYHCGRSA-N 490.257 7.507 0 40 JKAB COc1ccc(OC)c(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13498258 KJUFUTWDZUKQPJ-MHZLTWQESA-N 492.641 5.450 0 40 JKAB COc1ccc2cc(CN(C3CCCCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498728 RIBNELJUSIBAQI-VWLOTQADSA-N 478.641 5.170 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499477 ORHYBRRCCSEXAQ-HHHXNRCGSA-N 490.696 6.313 0 40 JKAB CCC(=O)Nc1cccc(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)c1 13500023 LZSBSBDQWFUNDA-UHFFFAOYSA-N 482.635 5.159 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500945 UPSAHDWRCNCYKJ-QHCPKHFHSA-N 476.650 5.543 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)c(Br)c1 13683991 MAUYPFBSUNMUBR-UHFFFAOYSA-N 496.405 5.089 0 40 JKAB Fc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc1 13776934 MGMUUBGBQNUQSL-XXBNENTESA-N 467.294 5.559 0 40 JKAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1Cl 13844239 DMZLJTXRNKTJJF-UHFFFAOYSA-N 457.770 5.085 0 40 JKAB Cc1ccccc1NC(=O)C1(N(Cc2ccco2)C(=O)Cc2cc3ccccc3[nH]2)CCCCC1 13940878 BORLEDPQQVWLDP-UHFFFAOYSA-N 469.585 5.982 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1 14271896 BERMRTURZKPUBI-INIZCTEOSA-N 453.995 6.106 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc(-c2ccccc2)cc1 14291015 WMMVXEGRCZZODM-UHFFFAOYSA-N 485.971 5.815 0 40 JKAB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)nc12 15357130 XLXHJHJSTJGVQL-OKILXGFUSA-N 478.039 5.177 0 40 JKAB CC(C)COC(=O)c1ccc(NC(=O)[C@]23CC[C@](C)(c4nc5ccccc5nc42)C3(C)C)cc1 16739532 MSCKIBAFIZVYJR-IZLXSDGUSA-N 457.574 5.410 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)NCc2ccco2)cc1 19800689 YQBFSUKLKDZHGL-ITYLOYPMSA-N 452.510 5.468 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 19946370 LHMKPFANHULHGR-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)ccc3o2)cc1 20411274 YGPOTCSIDHUWFM-DTQAZKPQSA-N 466.512 7.669 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 20456179 RCIZKUPPSPQMFV-IBVKSMDESA-N 452.554 6.127 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCc5ccccc54)cc3)cc2)c1 20460649 UNFWREDHDQGCTH-UHFFFAOYSA-N 497.620 5.611 0 40 JKAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(C)cc1 20766125 OEABEUMBIATABQ-UHFFFAOYSA-N 470.978 5.051 0 40 JKAB O=C(Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1)c1ccc(F)cc1 20859442 FXBOOUKKTMQLRO-UHFFFAOYSA-N 478.549 5.169 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)c4ccc(OCc5ccccc5)cc4)ccc3o2)c1 21579141 DPZBQVUNXDPNCF-UHFFFAOYSA-N 450.494 6.335 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)cc1Cl 21801030 ZQJASDHRGHVHTR-UHFFFAOYSA-N 482.997 5.370 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C)cc2)cc1 22278602 OVXISCGOVCHTQD-UHFFFAOYSA-N 492.519 5.247 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1sc2ccccc2c1Cl 22571586 SPIMRETWRBONKF-UHFFFAOYSA-N 462.958 7.241 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(-c4nn5c(C)nnc5s4)c3)o2)cc1Cl 22712129 NKFGLLJVHZVDBM-PKNBQFBNSA-N 475.961 6.035 0 40 JKAB Cc1ccc(C(=O)Nc2c(-c3ccc(Cl)cc3)nc3c(Cl)cc(C(F)(F)F)cn23)cc1 26964376 KLKJWYRYDNHKRS-UHFFFAOYSA-N 464.274 6.888 0 40 JKAB COc1cccc(OCCCCn2c([C@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)c1 27792735 MBNFOMRVVAUXNR-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB CC(=O)N[C@H](C)CCc1ccc(-c2csc(NC(=O)c3nn(-c4ccccc4)c4c3CCC4)n2)cc1 28847378 FWKZLIRXMYGKRU-GOSISDBHSA-N 499.640 5.194 0 40 JKAB O=C(Nc1ccccc1Br)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 30855551 PGSZZIQARUXSAD-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB CCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1cc(Cl)ccc1OC 32957693 PINDPNSSGNTLDK-OAQYLSRUSA-N 490.991 5.608 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)c(Br)c1 33662285 FWICZWJNYMDUCO-UHFFFAOYSA-N 494.418 5.439 0 40 JKAB O=C1Oc2ccc(Br)cc2[C@H]2c3sc(O)nc3S[C@H](c3ccc(F)cc3)[C@H]12 33891268 LVDSYUCPEJSAIB-RBSFLKMASA-N 464.337 5.264 0 40 JKAB O=C(O)c1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1Cl 34702028 XTWCNMSBPJSBFL-UHFFFAOYSA-N 459.763 5.687 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCc2ccc(Cl)cc2Cl)c1 34719939 SBJRYSNRTLDXQT-OAQYLSRUSA-N 475.397 6.340 0 40 JKAB COc1ccc(Cc2nc(N[C@@H]3CCC[C@@H](C)[C@H]3C)c3c4c(sc3n2)CCC4)cc1OC 34866271 UKNRZCHDOZOWPE-GPMSIDNRSA-N 451.636 6.025 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(Cl)c1C)C(c1ccc(OC)cc1)=N2 35372838 YUJJYQODMJPMJG-UHFFFAOYSA-N 485.053 5.042 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3ccccc3C)C(=O)N=C2O)ccc1OC(=O)c1ccc(C)cc1 35393545 DFUPVZNEDFEVJN-RCCKNPSSSA-N 484.508 5.428 0 40 JKAB CCc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(C(C)(C)C)cc2)cc1 35397145 XHKCZKKVPAIKON-UHFFFAOYSA-N 476.690 5.542 0 40 JKAB O=c1c2cc(-c3cccc4ccccc34)nn2ccn1Cc1nc(-c2ccccc2Br)no1 44166946 DJPYDEYAJCCMJT-UHFFFAOYSA-N 498.340 5.177 0 40 JKAB CC(C)COc1ccc(CNc2ncnc(Cc3ccc(OCC(C)C)cc3)c2[N+](=O)[O-])cc1 44959255 YDFDWSVDDVASQO-UHFFFAOYSA-N 464.566 5.657 0 40 JKAB CCOc1cc(CN[C@@H]2CCCc3c2cnn3CCO)ccc1OCc1c(Cl)cccc1Cl 48275577 OKYMKBBMVDUABA-JOCHJYFZSA-N 490.431 5.327 0 40 JKAB CCOC(=O)c1sc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)nc1C 51330438 XWRPAWLTYVMIQM-MKITXWPOSA-N 493.579 6.707 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)cc(C)c1 57488281 OPARAZYOSZUWQH-UHFFFAOYSA-N 463.628 5.666 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642320 LDZFDUPXHSPJNN-XMMPIXPASA-N 472.637 5.348 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 59418198 CIFMUAWGQMMCQM-LPYMAVHISA-N 469.921 6.308 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1)NCCOc1ccccc1 59474780 DBCAIFUAVCCIEW-UHFFFAOYSA-N 491.638 5.155 0 40 JKAB O=C(c1ccc2oc(-c3cc(Cl)cc(Cl)c3Br)nc2c1)N1CCCCC1 59843041 RLRNIKIWJFDWJS-UHFFFAOYSA-N 454.151 6.190 0 40 JKAB Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(Cc3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)cc1 64558428 YCOHANKLSQUMEL-NRFANRHFSA-N 488.392 5.629 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5ccc(C)c(C)c5)n4ccn3n2)cc1 67260673 HLHVGJUYLKJSLK-UHFFFAOYSA-N 457.603 6.132 0 40 JKAB CN1C(=O)[C@H](NC(=O)Nc2ccccc2-c2ccccc2)N=C(c2ccccc2)c2ccccc21 95929403 JKLWMSPABOJJAC-MHZLTWQESA-N 460.537 5.315 0 40 JKAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1 101087815 LSOWSSNQULASJV-ZRBLBEILSA-N 499.350 5.062 0 40 JKAB CCCCc1ccccc1NC(=O)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 102834273 KCNCZYWGUPJFNL-TWVWUCKLSA-N 457.416 5.317 0 40 JKAB CCOC(=O)c1oc2ccccc2c1N/C=C1/C(=O)N(c2ccc(OCC)cc2)C(=O)c2ccccc21 102921240 HAFTYROAOHJRLL-HAVVHWLPSA-N 496.519 5.648 0 40 JKAB CC(C)(C)Oc1ccc(CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 104841142 FKUBPXDMQFEPGP-SANMLTNESA-N 473.569 5.788 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 105093823 PMYPYMIGWWXKFQ-HSZRJFAPSA-N 499.419 5.676 0 40 JKAB CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2O)C(=O)[C@H]13 105366253 QHSKZVKGIKBLPT-MHHFXTAFSA-N 491.628 5.407 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 106521242 AVKFGTIAJQZUGC-VLGCMETKSA-N 474.626 5.709 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Br)c2)cc1 107645950 OEPSOUUBTROZLW-UHFFFAOYSA-N 489.797 6.131 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 138561494 AAUSPIGOXZBLJG-HZPDHXFCSA-N 463.748 5.155 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1Cc1ccc(Cl)cc1Cl 214403345 KBHBFJSXGAQZEL-VXLYETTFSA-N 464.757 7.143 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 222630725 KQAHUHLOSKIPPZ-MRXNPFEDSA-N 451.007 5.044 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2ccc(C(C)C)cc2)cc1 222756549 JZEMRXCBCRSPSR-UHFFFAOYSA-N 486.637 5.783 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)ccc1Cl 223111313 BFILXPZZUIZEAS-RPWUZVMVSA-N 451.039 6.139 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223118344 VRAYQELTWVSTRR-ZEQRLZLVSA-N 452.023 6.609 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223213115 UGTYOMOPQCFQEL-NDEPHWFRSA-N 486.656 5.448 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 223359301 BQQFDZOXSCIFTK-LJAQVGFWSA-N 499.054 6.202 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223735308 OEEVAAGMRSUOTG-QHCPKHFHSA-N 459.030 5.368 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223856561 LGNSCKOBAHNARO-IBGZPJMESA-N 457.014 5.318 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223881965 CQXVTORVYIXVKP-ZEQRLZLVSA-N 471.538 5.011 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223933870 BQTDDWUCKHZOJH-DEOSSOPVSA-N 493.475 6.219 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 224004572 YSGRPXFVTNIBJT-GOSISDBHSA-N 493.500 6.093 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224356746 DLHOTPMBYLRHEV-VWLOTQADSA-N 493.047 5.582 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 224361972 HFYDNQTZRNNBFV-HHHXNRCGSA-N 460.593 5.151 0 40 JKAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2)cc1 224632221 MHCGTHIIBRTFFR-CLJLJLNGSA-N 470.598 5.499 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1COc1cccc2ccccc12 224637249 DIMBZYBWPMMXAV-IBGZPJMESA-N 459.973 6.962 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1ccc2ccccc2c1 224641504 SQXIDJUJUKKHGL-UHFFFAOYSA-N 466.364 7.377 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c1 224864163 IISQDSYKTWVTJI-DNQXCXABSA-N 460.990 5.717 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)ccc1F 224912815 MPBKDPMJMIDNNC-DQEYMECFSA-N 487.556 5.973 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 224913781 IVQPYKSSXIGIIE-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(CC)cc1 225309499 AUKDXJHSXKKBNU-SSEXGKCCSA-N 484.684 6.046 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 225353358 CQJKSZVXISIWFH-HSZRJFAPSA-N 479.448 5.794 0 40 JKAB Cc1nccn1-c1ccc(CNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225458224 JZAJAUDZRPQKLW-UHFFFAOYSA-N 482.653 6.196 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 225515291 WYKXJCUGIMFGCP-HHHXNRCGSA-N 460.593 5.233 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)c1 225633845 LFMKSAIGEHHXFG-NSOVKSMOSA-N 495.652 5.490 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)c1 225651712 NAQJVKQGGFPDRQ-NSOVKSMOSA-N 495.652 5.490 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 225712362 XOAVYKLQYPEFMY-FDDCHVKYSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 225720478 BHJDKCYMGADTAE-ZHRRBRCNSA-N 499.479 6.088 0 40 JKAB C[C@@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1)c1ccccc1 225961797 VMCGEMLIEVSIFS-OAQYLSRUSA-N 486.689 5.467 0 40 JKAB CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1 226069776 FCDHOGQSOFOHPM-AREMUKBSSA-N 486.672 5.118 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccc(OC(F)(F)F)cc1)[C@@H]2O 253505237 DAWZZEGVIPPTIP-XZIYLPDOSA-N 462.552 6.263 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C 255976096 HFGSQOYIOKBQOW-WWFJDXSYSA-N 472.710 6.060 0 40 JKAB biogenic CC(C)(C)C(=O)N[C@H](C[C@H]1CCCCN1C(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1 257273274 NFXQTCWBVNMNOH-DYESRHJHSA-N 462.421 5.677 0 40 JKAB Cc1cc(-c2cnc(-c3ccccc3)nc2C2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)on1 257274431 NLAXAKDMCFRDAB-UHFFFAOYSA-N 467.573 5.193 0 40 JKAB CC[C@H](NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1 260790698 GLWIOVZJUJVPNS-CPJSRVTESA-N 496.629 5.218 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C)c1ccc(Cl)cc1 408532098 SHXZHPGVRZMBMB-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc2Cl)cc1 408545344 KRQUEXPXKIVXOL-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc2ccccc12 408597400 YVQLZZSZVTYLIS-UHFFFAOYSA-N 454.555 5.431 0 40 JKAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCCC1 408606356 IMVBNKUTXMZLOH-UHFFFAOYSA-N 483.461 5.413 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)sc2c1CCC2 408614477 CRKQNDKETIROFY-XMMPIXPASA-N 496.610 5.033 0 40 JKAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 408627025 XLBHHBOKBFGWTE-UHFFFAOYSA-N 476.520 5.938 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408642313 MVCNEJYYHJVWLR-GOSISDBHSA-N 493.003 6.430 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3)c2)c(C)c1 408642553 NCNUPBFPFBZDFC-SFHVURJKSA-N 496.394 5.854 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3c(CC)cccc3CC)C2)cc1 408646664 VXMITPKWHILNAU-JOCHJYFZSA-N 450.579 5.150 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 408679217 VKDOTNKYEHEWSY-UHFFFAOYSA-N 496.950 6.882 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1 408696021 VCVVANHEZVYEOK-UHFFFAOYSA-N 466.928 6.632 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(C)c(C)c3)nn2-c2ccc(Cl)c(Cl)c2)cc1 408699813 WJFASKKYLFNSHV-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)N1CCCc2ccccc21 408704642 QTWSZAGPNGGXNL-AREMUKBSSA-N 463.002 5.707 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc3ccccc3c2)n(-c2ccccc2)n1 408727717 XECLUBVDHKGYJE-UHFFFAOYSA-N 457.455 6.964 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(CSc2ccccc2)cc1C)S(C)(=O)=O 408926429 TVSHFQMGBPBBAP-UHFFFAOYSA-N 468.644 5.254 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2c(C)cc(C)cc2C)N[C@@H]1c1ccc(OC)cc1OC 408989490 KUVMUDFLPKMQEY-XMMPIXPASA-N 468.619 5.400 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C1=O 409014322 XGHZYRDPPGGGAX-SGEFVQMOSA-N 454.350 6.546 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)cc1C 409018360 USSHTDKJGCGYOQ-UHFFFAOYSA-N 482.787 5.412 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccccc1F 409058968 PYFHETNLFXJTLM-ODLFYWEKSA-N 494.382 6.011 0 40 JKAB Cc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409060476 VZTSCMXXWRFMPL-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1cc(-c2ccc(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)o2)ccc1Br 409138501 CTHZEXWEVZKXOI-UYRXBGFRSA-N 453.361 5.622 0 40 JKAB O=C1N/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccccc1 409197998 TZUCQURJTKDRQU-BKUYFWCQSA-N 481.321 5.260 0 40 JKAB Cc1s/c(=N\C(=O)c2ccc(Cl)cc2Cl)n(C)c1-c1ccc(Br)cc1 409198439 ARJYZYLRTHEUMH-PYCFMQQDSA-N 456.192 5.872 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccccc1Cl 409207417 WOPJLHCEOHHLTA-JAIQZWGSSA-N 482.319 5.874 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 409322595 MBFVJSGHLNMABV-UHFFFAOYSA-N 496.629 5.189 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1Br 409332580 QKOONHMSBYZWTJ-ZDLGFXPLSA-N 480.767 5.420 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc3ccccc23)C1=O)Nc1ccccc1Br 409343404 GPMRIFSQFPEFSS-XDHOZWIPSA-N 467.344 5.277 0 40 JKAB CCCCc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367293 QMXVNRIYOBNCJT-UHFFFAOYSA-N 470.679 5.917 0 40 JKAB Cc1cc2nc3s/c(=C\c4ccc(OCc5cccc6ccccc56)cc4)c(=O)n3c2cc1C 409394055 UZULEJOAOKAFRP-YUMHPJSZSA-N 462.574 5.806 0 40 JKAB CCCc1nc(COc2cccc(Cl)c2)c(C(=O)O)cc1-c1ccc(Br)cc1 585265662 XAKIIUHOCGBZFZ-UHFFFAOYSA-N 460.755 6.394 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2cccc(Cl)c2Cl)O3)cc1 585266322 NVSIEEKTHXENFF-MHZLTWQESA-N 498.406 5.965 0 40 JKAB C[C@@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 585266353 RNNBMDMACCFQAP-HHHXNRCGSA-N 481.951 5.185 0 40 JKAB COC(=O)c1ccccc1-c1c(C)nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C 1772715211 YFYVLGJPRHSKCH-UHFFFAOYSA-N 472.588 6.794 0 40 JKAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1 627181 DTPCNUHGVJIIKP-OALUTQOASA-N 476.404 5.150 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2CC)cc1 649514 VKFSVQSDJMAJKU-UHFFFAOYSA-N 460.003 5.001 0 40 JKAB COc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1Cl 800067 BYXHBHNXAHWWKT-SFHVURJKSA-N 474.932 5.496 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cccc(I)c1 848913 QNHLDVBZPCINOV-UHFFFAOYSA-N 473.701 5.740 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Sc2ncc(-c3ccccc3)n2S(=O)(=O)c2ccc(C)cc2)cc1 873696 UXZVXNMOAUTBBR-FQEVSTJZSA-N 491.638 5.523 0 40 JKAB O=C(Nc1ccccc1Br)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 918725 MDKKNNOPYIXTLF-DOMZBBRYSA-N 455.234 5.151 0 40 JKAB C[C@H](NC(=O)CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1)c1ccccc1 1059440 MZRLCPOFVBDFGV-SFHVURJKSA-N 475.639 5.837 0 40 JKAB CCC(=O)N1N=C(c2ccc(OC)c(OC)c2)C[C@H]1c1cc2cc(OC)ccc2nc1Cl 1288602 BABVTRUHLOKXDZ-FQEVSTJZSA-N 453.926 5.002 0 40 JKAB COc1cccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1 1365098 ICFBBCFZOFXTTN-DEOSSOPVSA-N 477.630 5.606 0 40 JKAB Cc1ccc(CNC(=O)C(C(=O)NCc2ccc(C)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1 1394428 QNUXQKLBYUXTOT-UHFFFAOYSA-N 489.925 5.087 0 40 JKAB Cc1cc(Oc2coc3cc(OC(=O)c4cccc(Cl)c4)ccc3c2=O)cc(C)c1Cl 1775174 ZMQZBHJGJKQYKL-UHFFFAOYSA-N 455.293 6.728 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)C(Nc2cccc(F)c2)=C(Sc2ccccc2)C1=O 1791712 WGBWRTNVTUTDPR-UHFFFAOYSA-N 454.910 5.477 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCCC1)Cc1ccccc1-2 1812553 MQINXURWESLPMR-UHFFFAOYSA-N 462.659 6.982 0 40 JKAB c1ccc(CSc2ncnc3sc4c(c23)C[C@@H](c2ccccc2)S[C@@H]4c2ccccc2)cc1 1825455 XVCJMPGBXGCRBV-UKILVPOCSA-N 482.699 8.104 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOc1ccc(Cl)c2ccccc12 1900185 LIGCSZYAJLRSSU-UHFFFAOYSA-N 461.348 6.603 0 40 JKAB O=C(NC(NNc1cccc(Cl)c1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1Cl 2050381 FQUNHYZQWPHJAC-UHFFFAOYSA-N 480.623 5.814 0 40 JKAB Brc1csc(Br)c1-c1c(Br)csc1Br 2172861 NZUUGTRIDOAFIS-UHFFFAOYSA-N 481.854 6.527 0 40 JKAB CCCc1nc2sc3c(SCC(=O)Nc4cccc5ccccc45)ncnc3c2c2c1CCCC2 2257558 KZMZQYCSJCUTQM-UHFFFAOYSA-N 498.677 6.955 0 40 JKAB Cc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1 2276178 ADJRMUBZKQVMRO-HXUWFJFHSA-N 474.695 7.199 0 40 JKAB CCCC[C@H](CC)Cn1c(N)c(C(=O)NCCc2ccc(F)cc2)c2nc3ccccc3nc21 2289992 BIOVEURPMQAVED-SFHVURJKSA-N 461.585 5.495 0 40 JKAB O=c1oc(-c2ccccc2F)nc2ccc(Cc3ccc4nc(-c5ccccc5F)oc(=O)c4c3)cc12 2377949 WWBLSAZIQJNFOT-UHFFFAOYSA-N 494.453 5.892 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4ccccc4)nc(SCc4ccccc4Cl)c23)CO1 2382605 PDCGQOKVHNTGAA-UHFFFAOYSA-N 499.126 7.781 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2cccc(C)c2)cc1 2448488 ZXWFCOSVXVPKOU-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cccc(OC)c2O3)cc1 2688365 NRXKRARIQSIEJG-UHFFFAOYSA-N 485.565 5.588 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)N1CCc2ccccc21 2720896 BRCPYCIFTKZVIQ-UHFFFAOYSA-N 486.984 5.202 0 40 JKAB Cc1cc(Cc2cc(Br)ccc2O)c(O)c(Cc2cc(Br)ccc2O)c1 3082417 SONMFUMKMQUDPI-UHFFFAOYSA-N 478.180 5.818 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1ccncc1 3252954 ATBPISJCJMIOOH-UHFFFAOYSA-N 471.373 5.070 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C2C(Cl)=CC(Cl)=CN2[C@H]3c2cccc3ccccc23)cc1 3290067 DPKIPRCBNSHJJB-VWLOTQADSA-N 471.391 7.294 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCc3cccc(Cl)c3)c2c1C 3299634 AWYDTSPEKBKZRT-UHFFFAOYSA-N 484.046 6.734 0 40 JKAB CCOc1ccc(C(=O)CSc2nnc(SCc3cccc4ccccc34)s2)cc1 3355304 FOUOXDKZTIPHFC-UHFFFAOYSA-N 452.626 6.357 0 40 JKAB CCCCCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc1OC 4289937 YYHCSQGYQGVJLQ-WYMLVPIESA-N 457.592 5.643 0 40 JKAB CCc1ccccc1NC(=S)N(CCN(CC)CC)Cc1cc2cc(C)cc(C)c2[nH]c1=O 6135469 DYAOLWJSIVIWGX-UHFFFAOYSA-N 464.679 5.248 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3cccs3)n2)cc1 6146758 QAZLMVOXBQQSTB-UHFFFAOYSA-N 455.586 5.233 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)cc1Cl 6146764 RLBJGQDBHMSXBZ-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB Cc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@H]3c2ccc(N(C)C)cc2)cc1 6245698 AZCDAQBJDKRFIL-UIOOFZCWSA-N 469.976 5.519 0 40 JKAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 8703863 PBMLKHCYTYSVTC-INIZCTEOSA-N 471.026 5.519 0 40 JKAB COc1cc(Br)cc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 8717693 VIKPVJJXHONMBU-LJQANCHMSA-N 476.802 5.077 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)c1cccc(Cl)c1 8718873 RFECFNSKNMCTLC-FOIQADDNSA-N 491.444 5.400 0 40 JKAB O=C(c1ccccc1)N1N=C(c2ccccc2)C[C@@H]1c1cn(Cc2ccccc2)c2ccccc12 8741346 RBLPKIQWCNGUSE-SSEXGKCCSA-N 455.561 6.681 0 40 JKAB CC(=O)O[C@@H]1CC[C@H]2C(=CC[C@@H]3[C@@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)C1(C)C 8763181 CQQNBMVDVWGBMD-PMXLXZIOSA-N 468.766 8.740 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2Cc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)c1 8770040 JFQVRKXVTSVCIV-OAQYLSRUSA-N 475.614 5.623 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccccc3OC)CC2=O)cc1 8828221 OAMPGBBSKXVBEW-JOCHJYFZSA-N 499.611 5.823 0 40 JKAB COc1ccc([C@@H](CC(=O)NCc2ccccc2)Sc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 8830499 MCZOVTKCVKVDIG-JOCHJYFZSA-N 479.005 5.674 0 40 JKAB aggregator CCCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)ccn2)c1 8846089 HTPAPBYVGNPISX-XMMPIXPASA-N 458.489 5.564 0 40 JKAB COc1c(C(=O)Nc2ccc(I)cc2C)cc2ccccc2c1Br 8900633 RZLPPTTUSPINQC-UHFFFAOYSA-N 496.142 5.776 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 8904580 WXRPFYKSTBVXEH-UHFFFAOYSA-N 485.417 7.746 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1c1ccccn1 8964445 FLDDRCOVHDVZQS-IBGZPJMESA-N 457.700 5.898 0 40 JKAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 9245767 ZLLPOJWUBDRSFK-QGZVFWFLSA-N 495.674 5.292 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)CN2CCC[C@H]2c2cccs2)c1C(=O)N1CCOCC1 9257560 AWHNFQYFOWQNER-FQEVSTJZSA-N 495.670 5.033 0 40 JKAB O=C(COc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1Cl)Nc1ccccc1 9260843 DCTSDRZQHLEFPK-KGENOOAVSA-N 464.930 5.598 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(C)[C@H]2CCCc3ccccc32)nnc1-c1cccnc1 9379375 IKMMXMCKFNOYPK-DEOSSOPVSA-N 469.614 5.266 0 40 JKAB CCCCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccc(OC)cc1 9483476 AMAINDJIAXLHFS-UHFFFAOYSA-N 499.946 5.552 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N(C)[C@@]3(c4ccccc4Cl)CCCCC3=O)o2)cc1 9494079 RTFGVLBZEJUKHE-XMMPIXPASA-N 469.994 5.288 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 9518473 HJAYBKRXVWUCST-UHFFFAOYSA-N 464.861 5.328 0 40 JKAB O=C(c1ccccc1Oc1ccccc1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 9543638 YTNLIMOYRCGGFN-UHFFFAOYSA-N 451.498 5.329 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)cc1 9562177 VAXRWASKHFJWOL-UHFFFAOYSA-N 472.614 5.799 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(C(C)C)nc2ccccc12 9700906 LGMKRDCVYDWLQH-UHFFFAOYSA-N 463.578 5.245 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)Cc1nc2ccccc2s1 9712370 NOAIWTPURZQODV-UHFFFAOYSA-N 486.641 5.609 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3Cl)cc2)CC1 9892182 GADKGUOATGQYDJ-UHFFFAOYSA-N 468.384 5.517 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(OCc3ccccc3Cl)c2)n2ncnc2N1 9934396 AVUBPZJZWZUTSR-XMMPIXPASA-N 471.948 5.438 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2)S(C)(=O)=O)cc1C 10111927 NQRQYFAGMVYWEF-QFIPXVFZSA-N 492.685 6.058 0 40 JKAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(-c2ccc(C)c(Cl)c2)o1 10119947 VJQXWAKYAVFKOR-UHFFFAOYSA-N 465.922 5.336 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10370498 GFGDVWCNHXDUSY-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB CC(C)Oc1ccc(/C=C2\N=C(c3ccccc3)N(CCc3nc4ccccc4[nH]3)C2=O)cc1 12401638 YTNMFKQELUKIFC-BWAHOGKJSA-N 450.542 5.223 0 40 JKAB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)cc1 12411113 KGERPMLYMAGFSL-UHFFFAOYSA-N 483.571 7.303 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1 12476730 BPGBPIHZWJTIQI-RUZDIDTESA-N 466.603 5.506 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3cc(Cl)ccc3n2Cc2ccccc2)c(C)c1 12546442 ZIYGUQVHFBRZCV-LJQANCHMSA-N 464.034 6.783 0 40 JKAB COc1ccc(/C(=C\c2ccc(OC(F)F)c(OC)c2)C(=O)N(C)Cc2ccccc2)cc1OC 12579582 NQSSYASJZVPMPE-KGENOOAVSA-N 483.511 5.513 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 12617529 GGXCIBKJAHTEEU-BDYUSTAISA-N 456.998 7.457 0 40 JKAB O=C(COC(=O)c1ccc(COc2ccc(Cl)cc2)cc1)Nc1ncc(Cl)cc1Cl 12624824 RBNNNBXKGCVUIH-UHFFFAOYSA-N 465.720 5.416 0 40 JKAB COc1ccc(NC(=O)CN(C)[C@@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 12700078 ONINHWGEORQXAL-SFHVURJKSA-N 488.613 5.178 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)cc3N2)cc1OC 12849159 VLVLQFPYCSRKJP-JTSKRJEESA-N 486.494 5.154 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2Cc2ccccc2)c1 12937412 UWXDCAWIXNKBRA-QGZVFWFLSA-N 462.600 5.377 0 40 JKAB Nn1c(S[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nnc1-c1ccco1 13113045 LQQGPCSDNJRQLG-QGZVFWFLSA-N 460.346 5.031 0 40 JKAB O=C(OCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccc(F)cc1Cl 13138294 DOVPHFVNHQXWLW-OAQYLSRUSA-N 482.360 5.399 0 40 JKAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1NC(=O)c1ccco1 13149915 IHYGLMLPUUPJHL-UHFFFAOYSA-N 470.481 5.428 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c(OC)c1 13498400 WDXQTHOETNRBLL-SANMLTNESA-N 478.614 5.141 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1C 13499130 TYQLNKXPMXWFCW-MUUNZHRXSA-N 498.675 6.036 0 40 JKAB COC(=O)c1cccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)c1 13502399 JRTBQRRGNUEUGK-SANMLTNESA-N 485.584 5.014 0 40 JKAB CC(=O)C(C(C)=O)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)[C@@H]3CCCC[C@]31N=2 13510664 POEVUWKCELIZDE-BZNBAONSSA-N 474.604 5.180 0 40 JKAB Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)c1cccc2c(Br)cccc12 13881469 ZLQTZQGKVJXWCQ-UHFFFAOYSA-N 478.375 5.638 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c(C)c1 13937387 NVGXBSSYLDVHMW-UHFFFAOYSA-N 480.442 6.220 0 40 JKAB O=C([C@H](Sc1nnc(-c2cccc(Br)c2)o1)c1ccccc1)N1CCCCC1 14075144 XSQZATAOBIKZAJ-GOSISDBHSA-N 458.381 5.345 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@@H](NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1 14124058 VHUHSYZSMZXOTO-MHZLTWQESA-N 451.570 5.508 0 40 JKAB CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 14269484 CYRDBYUQQNNESN-UHFFFAOYSA-N 462.571 5.349 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(C)c(Cl)c2)ccc1NC(=O)c1cccs1 14271164 VSDNLESCNXNPRR-UHFFFAOYSA-N 459.980 5.098 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)cc3)nc2c1 14272252 GZBFIJBBCKJDBC-AWEZNQCLSA-N 469.368 7.576 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)cc1Cl 14277769 KUUFJWSUYATRSG-UHFFFAOYSA-N 482.150 7.369 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2C(N)=O)C1 14279111 HJFHPHKFXMUCID-ZDUSSCGKSA-N 491.440 6.817 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 14413506 CQAYWHHGYGULDP-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB O=C1C[C@@H](c2cccc(OC3CCCC3)c2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1 15082276 KBWWXVQADZFJDO-IBGZPJMESA-N 451.519 6.048 0 40 JKAB O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 15356686 ZHLNSMODIBXEQI-UHFFFAOYSA-N 489.803 6.232 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccco1 15947509 ICGYICYANUNUIH-ZSEKCTLFSA-N 452.532 5.513 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N12 16000983 HXYQOQWNORDOMZ-YIPGRGJBSA-N 482.967 5.211 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 16215167 UCMHJQWMMRWSHE-UHFFFAOYSA-N 484.380 6.604 0 40 JKAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)N(c3ccccc3)c3ccccc3)cc2)c1C 16265780 VGGNDSKTBJSPKG-UHFFFAOYSA-N 462.531 5.462 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)/C(=C/c1ccccc1Cl)c1ccccc1 16450710 VVOGGFFPTZKZJT-PTGBLXJZSA-N 466.990 5.304 0 40 JKAB Cc1ccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)n(-c3ccccc3)c2=S)cc1 16769221 HJYIQQVNTMUBHM-UHFFFAOYSA-N 479.403 5.780 0 40 JKAB Cc1ccc(C)c(-n2c(-c3ccccc3)nn(CC(=O)N(c3ccccc3)C(C)C)c2=S)c1 16769846 NZMZWNBLIQKHCP-UHFFFAOYSA-N 456.615 6.129 0 40 JKAB Cc1cc(-c2ccc(NC(=S)Nc3ccccc3)c(C)c2)ccc1NC(=S)Nc1ccccc1 19690504 QHDTZALPLMQLME-UHFFFAOYSA-N 482.678 7.588 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(SC)cc1 19820551 BLRRWCHSSGOLMG-JWQCQUIFSA-N 485.609 5.116 0 40 JKAB C[C@H](C(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)c1cccc(C(=O)c2ccccc2)c1 19881517 BDDQQEYSLWMGHR-IBGZPJMESA-N 466.512 6.051 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 20044739 MXIUQCDQNDRJAG-HSZRJFAPSA-N 487.021 5.862 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1Cl 20049135 XLOFRFCHTRXMCL-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccccc4)cc3)nc2c1 20314189 ZLCUENMCNIRRLL-QJKHOBJASA-N 455.583 6.535 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 20444509 MSYHDGMHUCEXDM-MUUNZHRXSA-N 458.005 5.720 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448567 OZTORXQENIGLQT-CYBMUJFWSA-N 495.815 6.039 0 40 JKAB COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 20491298 SZBVYAZTNGMYMI-DQEYMECFSA-N 498.608 5.182 0 40 JKAB COc1ccccc1-c1cc(=O)[nH]c(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)n1 20634938 HGOXEMVVOOKBSN-UHFFFAOYSA-N 455.905 5.453 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)nnc2c1-c1cccc2ccccc12 20672767 WBYVWGLFAZGRDZ-UHFFFAOYSA-N 475.474 6.086 0 40 JKAB CCOC(=O)c1nnc2c(-c3ccc(OC)cc3)c(CC)nn2c1CSc1ccc(Cl)cc1 20797749 HBBKFYOIUNDCKR-UHFFFAOYSA-N 482.993 5.485 0 40 JKAB Cc1cc(C)c(-c2n[nH]c3c2[C@@H](c2ccc(Br)cc2)N(Cc2ccco2)C3=O)c(O)c1 20868172 FZCGNTQRAHHRKC-HSZRJFAPSA-N 478.346 5.500 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C2CCCCC2)c1 21925694 WVWKGLLVECJUGC-UHFFFAOYSA-N 469.994 5.489 0 40 JKAB C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 22248980 BVYWAGUMKOVGNU-JTQLQIEISA-N 490.557 6.528 0 40 JKAB CC[C@H](C)N(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255400 APMUEAJLHPSRJH-FQEVSTJZSA-N 490.003 6.718 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2cccc(Cl)c2C)cc1 22325711 GAQIRFLSJJWGRM-NRFANRHFSA-N 485.049 5.646 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 22513060 ZICSHHCBOIALMJ-SANMLTNESA-N 494.657 5.938 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc(C)c1Cl 22563925 CMSBPMQDUPTARX-UHFFFAOYSA-N 457.382 6.904 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1Cl 22707425 ZVHROFJDDBKWOH-UHFFFAOYSA-N 471.384 6.804 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)CSc4ccc(Cl)cc4)cc3n2)cc1 22742846 SRZKAGPAPXPFBN-UHFFFAOYSA-N 485.440 6.801 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606387 KIRFMCDOLLAQNF-MOVGKWKRSA-N 484.687 5.255 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 30854638 GKQYKUMGBQUWFA-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc4ccccc4c3)c2)cc1 30873527 FGSFIDJLSBLSFJ-UHFFFAOYSA-N 450.947 5.855 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1 32593885 WOCPLXHYMUQJPR-UHFFFAOYSA-N 456.317 5.280 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2[C@@H]2CCCC[C@@H]2C)c1 32954405 XNJGVVWNOJUQNS-PGRDOPGGSA-N 480.634 5.753 0 40 JKAB CCn1cc(-c2nc(-c3ccc(SC)cc3)no2)c(=O)c2cc(F)c(N3CCCCC3)cc21 32984885 QTWHCEICVSZSSW-UHFFFAOYSA-N 464.566 5.590 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3cccc(F)c3)cc2s1)Nc1ccccc1F 33018359 TYIDNXSPJDUBFT-UHFFFAOYSA-N 470.526 5.949 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3ccc(C)cc3)nc2c1 33074207 XCDWTTNIJWSUHV-UHFFFAOYSA-N 471.626 5.380 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 33602229 CHCGBLRLMKRNOP-NRFANRHFSA-N 486.041 5.118 0 40 JKAB CC(=O)c1sc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)nc1C 33691470 XFNWMGBBUYGBNP-DCCCRTOHSA-N 463.553 6.733 0 40 JKAB CC(=O)Nc1ccc(NC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)S2)cc1 35042733 QYDRGRQRKVVLQM-OEAKJJBVSA-N 477.973 5.960 0 40 JKAB CCc1ccccc1NC1=NC(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)S1 35042800 HSMIMVNUABJSIB-BUVRLJJBSA-N 479.001 6.572 0 40 JKAB CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N=C2O)cc1OC 35145137 JKEZITYUKOYQFY-MHWRWJLKSA-N 489.391 5.090 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@@H](C)[C@]2(Br)C(C)=O)C1 35361081 UZRDIAJZUXAVEP-YPAZIXMJSA-N 453.461 5.930 0 40 JKAB biogenic Cc1ccc(C(=O)O)cc1NC1=NC(=O)/C(=C/c2ccc(-c3c(Cl)cccc3Cl)o2)S1 35648171 WVKGKMUYBLDZLB-ZDLGFXPLSA-N 473.337 6.342 0 40 JKAB O=C1C[C@@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2)=C(SCC(=O)Nc2ccccc2)N1 35682038 CTEKGHGLTJCSML-FQEVSTJZSA-N 492.000 5.166 0 40 JKAB COc1ccccc1-c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 44322044 SEBSZEBYIBYLKA-NDEPHWFRSA-N 493.559 5.897 0 40 JKAB COC(=O)CN1[C@@H](c2ccc(F)cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 49589812 YOXCJLLLSONSRZ-PKTZIBPZSA-N 455.327 5.277 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)cc3n2)cc1 57315961 WVNOECVSEGQGHN-UHFFFAOYSA-N 470.617 6.385 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)cc1C 57488002 WMOORDQBWXUMDO-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CC[C@H](C)n1nc(O)c2c(C3CCN(C(=O)c4cccs4)CC3)cc(C(F)(F)F)nc21 57759835 IWXVHRDRLVQNKN-LBPRGKRZSA-N 452.502 5.208 0 40 JKAB CCCOc1c(Cl)cc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)cc1OC 58177893 UVDLRZZHFYBZPJ-MRXNPFEDSA-N 473.932 5.346 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)NCCOc3ccc(C(F)(F)F)cc3)c2Cl)cc1 59309263 PMCMZGBDSOVTSI-UHFFFAOYSA-N 451.876 5.029 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(C(F)(F)F)cc4)nccn3n2)cc1 67290561 QBDZMRSBJADLJY-UHFFFAOYSA-N 472.492 5.545 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)C(C)(C)Oc1ccc([C@H]2CC2(Cl)Cl)cc1 72406023 JJXKVEUWWHHVQW-QGZVFWFLSA-N 451.350 5.111 0 40 JKAB Cc1ccccc1OCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 95946755 XXYWFZIJPIZLPD-PCHQRNIUSA-N 472.535 6.475 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(c4cccc(Cl)c4)[C@@]2(C)Oc2ccc(C)cc23)c(C)c1 100031388 FGKWJSVMBHPNTJ-DPZBCOQUSA-N 492.044 6.065 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)c1 101464346 JMMLNUUELLOJTF-QIJUGHKUSA-N 492.497 6.031 0 40 JKAB O=C(NC1CCC(CC2CCC(NC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)CC2)CC1)[C@@H]1C[C@H]2CC[C@H]1C2 102062176 GRLOPYRBEPJKGO-UCCVIUHOSA-N 454.699 5.599 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C[C@@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1C 102649613 ZTMDAOVPDGXQFZ-XVFCNAJMSA-N 464.565 5.485 0 40 JKAB COc1ccc([C@H]2CC3=Nc4c(c(C)nn4-c4ccccc4)[C@@H](c4cccnc4)C3=C(O)C2)cc1OC 102719949 NJVVORLAMGULEZ-RBTNQOKQSA-N 492.579 6.201 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 102834326 WCNIUJWDZJIEAF-TYGXQLQZSA-N 470.198 5.282 0 40 JKAB COc1cccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)c1OC 102861359 UNFJVHMGSKVOIC-NRFANRHFSA-N 474.479 6.059 0 40 JKAB Cc1c(CC(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 103658421 CVJHNVSDGABJKP-IZAXUBKRSA-N 473.525 5.064 0 40 JKAB Cc1ccc(NCc2cc(Br)ccc2OCc2cccc(Cl)c2)cc1Cl 107036749 LYLYALPOKVYLAP-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O)Nc1ccc(F)cc1F 108083749 KNWFZDRCLAEBEH-JJFYIABZSA-N 498.482 5.358 0 40 JKAB CC(=O)O[C@H]1C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@H]1OC(C)=O 123253376 OFAGQSDJVOSJMA-NLHRNKCASA-N 486.737 7.501 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl)NCc1ccccc1Cl 206591576 BKULUEBICHVBNT-UHFFFAOYSA-N 490.437 5.222 0 40 JKAB Nc1c(C(=O)Nc2cccc3ncccc23)sc2nc3c(cc12)C[C@@H](c1ccccc1)CC3 215674468 FVSZQZRADLFPLU-KRWDZBQOSA-N 450.567 5.952 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 222542753 VECSNSRGSJSCLC-MHZLTWQESA-N 477.048 6.194 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 222740080 HVFBMRVYFIRYBV-OAQYLSRUSA-N 499.866 5.974 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 223023440 WZGOIHPZAMOMTG-CQSZACIVSA-N 455.813 5.521 0 40 JKAB CC(C)CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223208436 XNTIXMPFNVLLDP-MHZLTWQESA-N 460.593 5.171 0 40 JKAB CC(C)CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223220107 CDXVGXCBUIDELP-MHZLTWQESA-N 476.592 5.007 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 223325076 YGVRWJKOUJPTTC-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223402395 VCOTXWUJGVCRRN-JWQCQUIFSA-N 469.566 5.521 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1C 223485848 GFTPKOVFKMPYIT-HSZRJFAPSA-N 478.658 5.686 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccccn1 223526221 UFRVEQLTXOQEHZ-DHIUTWEWSA-N 468.611 5.050 0 40 JKAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223549894 JGYHMXGERMXKCM-XMMPIXPASA-N 456.630 5.585 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 223594821 HRWSOWKYDQAYHB-FQEVSTJZSA-N 495.845 5.205 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 223622201 FLBRBQKLRYDWIN-VWLOTQADSA-N 452.639 5.473 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C 223710075 LQEPCXBTYWTWBZ-NVQXNPDNSA-N 476.592 5.068 0 40 JKAB Cc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223808063 XFNKATXQBCMDCT-IBGZPJMESA-N 459.055 5.607 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cc(C)cc(C)c1 223934158 QQKJOSHZWZHKBM-LJQANCHMSA-N 491.495 5.243 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223983783 JCTXQWSVMOUQED-SXOMAYOGSA-N 496.640 5.074 0 40 JKAB Cc1cc(C)cc(OCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 224080432 PEHVYFOXMUVKKK-MHZLTWQESA-N 495.044 5.540 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1 224089768 KXKAWNLPMZPYSW-KRWDZBQOSA-N 477.468 5.263 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224227014 KCKUVXJNUUVQOS-MHZLTWQESA-N 488.697 5.950 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)c1 224250720 OJLXXRKOEQLZDV-LOSJGSFVSA-N 469.566 5.834 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224283273 LLKRWEWLDLMHLP-PMERELPUSA-N 498.711 6.606 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 224288968 YBVSVDQYIYWIFB-SANMLTNESA-N 478.633 5.225 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)OC)o2)cc1 224355354 RGZYOWLABUUPQV-UIOOFZCWSA-N 483.593 5.868 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 224373675 HMZZQZOIDHYEBF-KRWDZBQOSA-N 499.866 5.995 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224396710 JHCPFDLYNUSPFP-RUZDIDTESA-N 468.613 5.368 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224449098 QLCJQVASOAJURD-HHHXNRCGSA-N 490.619 5.322 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224504025 TWEHGHKGLKEOBD-BJKOFHAPSA-N 489.442 6.120 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224618518 IVVWCUIXADJHEG-HHHXNRCGSA-N 472.629 5.183 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224841178 BNIDEGOTISBSOV-IBGZPJMESA-N 492.019 5.177 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 224871844 LGFOZAVIQHNTKY-JOCHJYFZSA-N 465.421 5.124 0 40 JKAB COc1ccc(CN(C(=O)CSCc2cc(C)cc(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224956237 FLVDZSOCQHVLFU-JOCHJYFZSA-N 482.690 5.411 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224966000 KDRBGOWBLKJTHZ-SFHVURJKSA-N 477.476 6.167 0 40 JKAB Fc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c(Br)c1 225028850 RGPNLAJPACLNSA-FCHUYYIVSA-N 486.410 6.158 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 225093130 MDVHDENYVZVOOQ-MUUNZHRXSA-N 462.678 6.307 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225096965 FUNSYUMNIVSUEX-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(C)cc1 225119326 IJFRYUAKTNINIK-MHZLTWQESA-N 464.650 5.719 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 225119431 IGJJGNZWXRHBRN-SANMLTNESA-N 485.068 6.064 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 225156188 KWQRWKDHQIQTMC-QHCPKHFHSA-N 485.024 5.258 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)Nc1ccc(Cc2ccncc2)cc1 225176382 QNEQNWRRFRVQML-BWAHOGKJSA-N 453.567 5.452 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c(C)c1 225248000 RNTRIORYOGLRGX-GDLZYMKVSA-N 498.667 5.771 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225278261 ORVYUGUXTSMAMJ-IAGOWNOFSA-N 493.431 5.029 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 225399199 WKEFLICBSKZTEN-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 225544123 DZKAFIRYPRCLCW-YKSBVNFPSA-N 459.030 5.530 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 225635802 SVORINNTFMZFSS-SANMLTNESA-N 486.999 5.258 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225644628 IQQBXJJSXPJYMH-OPAMFIHVSA-N 499.479 6.088 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1F 225691378 VECOSKYEPMQQDT-SVBPBHIXSA-N 499.615 5.321 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)ccc1OCC 225766775 WULXLCKKKICANI-UHFFFAOYSA-N 464.389 6.409 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCCCC2)cc1C(=O)OCC 225768140 MKEIVTBFOJMBNJ-UHFFFAOYSA-N 453.579 5.891 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225934433 DLZQBADDBBMNJW-QZTJIDSGSA-N 473.090 5.089 0 40 JKAB CCCCc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 225988289 VNSPNJYTBOUIND-UHFFFAOYSA-N 471.022 5.689 0 40 JKAB Cc1cc(N)cc(Br)c1NC(=O)c1ccc(-c2ccc(Br)cc2F)o1 226756412 WVJOVYIVEVQNIQ-UHFFFAOYSA-N 468.120 5.754 0 40 JKAB CC(=O)O[C@H]1[C@H]2CC(=O)[C@@]3(C)CC[C@@]2(C3)C2=C(C)CCC(C)(C)[C@H]2[C@H]1OC(=O)c1ccccc1 247859837 FKMMWCMRFJRLIO-WCKRDOIWSA-N 464.602 5.676 0 40 JKAB biogenic,in-vitro CC1(C)CCCN(CCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5CCC(=O)[C@]5(C)CC[C@H]43)C2)C1 253501822 ZRQKIWOCYULNCN-FPTUFGIQSA-N 455.683 5.942 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCCN(CC3CC3)C2)ccc1Cl 257246162 ISVGTJKYQHILSN-MHZLTWQESA-N 455.042 5.568 0 40 JKAB C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)N[C@@H]1CCC[C@@H]2N3C(=O)c1ccnc(Cc2ccccc2)c1 257260587 LDMVGUDSZIZTLI-JQWBDLNTSA-N 451.614 5.029 0 40 JKAB CCC[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc1OC2(C)C 257261668 LIIYICFJTNEFJF-XRODADMRSA-N 499.673 5.910 0 40 JKAB CC1(C)Oc2ccc(C(=O)NS(=O)(=O)c3ccc(F)cc3)cc2[C@@H]2O[C@H](c3ccccc3)CC[C@H]21 257313525 USZQFSPYPCAVMZ-CUYJMHBOSA-N 495.572 5.324 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3c(C)c(C)n(-c4ccc(Cl)cc4)c3C)N21 260772278 NGEZVSBZXXRRII-FOVJLYNBSA-N 451.039 6.430 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2[C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1 408556657 KYWCVZHQBOWDAM-QHCPKHFHSA-N 488.834 6.769 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccc(OC)cc1 408558717 VIHVQLMGXXTATB-UHFFFAOYSA-N 485.378 5.486 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(OC)cc2)n(CC)c1-c1ccc(Br)cc1 408559666 ATOFSJXTJBPPHI-GYHWCHFESA-N 459.409 5.701 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C1=O 408605978 ZTFOTQFOUZZDBR-KEBDBYFISA-N 488.899 5.862 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cc(OC)ccc2OC)cc1 408623142 DERLAWXZCWGUHQ-UHFFFAOYSA-N 482.385 5.415 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nn2-c2ccc(F)cc2)cc1 408696416 BFHXFTFCYNJJQL-UHFFFAOYSA-N 494.320 5.184 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]12 408719298 BSUMRTBQBSLNNQ-TVNKHIRZSA-N 475.588 6.019 0 40 JKAB Cc1ccc(C)c(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 408731315 JRQRVOWGGSFFEH-PAHDPSBJSA-N 499.566 5.978 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1 408748976 DCHBEHIIHZYGLY-ISZNXKAUSA-N 487.433 6.207 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1 408751095 WKEZAAOYXLBZPH-HDICACEKSA-N 479.627 5.324 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NC2CCCCC2)cc1 408771831 JJPNXNDROSSLDY-UHFFFAOYSA-N 497.060 6.106 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N2CCCCC2)cc1 408781496 SZILZELMJMMNCS-UHFFFAOYSA-N 483.033 5.670 0 40 JKAB Cc1cccc(COc2c(Cl)cc(/C=C3\SC(=O)N(c4ccccc4)C3=O)cc2Cl)c1 408822224 LGXFOOBZSGXJMU-BKUYFWCQSA-N 470.377 7.122 0 40 JKAB COc1ccc(OC)c(-c2nc(NC(=O)c3ccc(OC)c(Br)c3)sc2C)c1 408829676 GAPPLFPPDWFXQZ-UHFFFAOYSA-N 463.353 5.159 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N1CCC(C(=O)N(Cc2ccccc2)Cc2ccccc2)CC1 408972080 PWXKPEOLMSABAO-UHFFFAOYSA-N 481.423 6.075 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2ccc(Cl)c(Cl)c2)cc1 409004152 OKEYSVAVZKMKCB-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O 409018740 YXDDPRUHGYHJHJ-HXJASHHUSA-N 476.392 5.872 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc(F)c1 409050817 AGYJYSYPZMWOJM-MYYYXRDXSA-N 477.557 6.348 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc(OCC(C)C)cc2)cc1 409165924 AYEBRSPGRTYEPP-WJOKGBTCSA-N 476.620 7.396 0 40 JKAB O=C1N/C(=C/c2cc(Br)ccc2OCc2ccccc2)C(=O)N1c1ccc(Cl)cc1 409168433 RINNSZKUCMEGHS-DEDYPNTBSA-N 483.749 5.779 0 40 JKAB COC(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)c1 409182703 NXIFJTLKGPOEGC-KHJCJPNESA-N 466.581 6.330 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c(OCC)c1 409217749 BAYURSZHOUPMFA-RGVLZGJSSA-N 490.375 5.166 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3cccc(C)c3)cc2Br)C1=O 409231094 BJFCCAJQHMLXES-YBFXNURJSA-N 473.367 5.038 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3C)n2CC)cc1 409355385 CHSJOLOPUXHAQY-UHFFFAOYSA-N 476.602 5.468 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2F)ccc1Cl 409409603 IREKCMOCXZMNMA-UHFFFAOYSA-N 497.773 5.603 0 40 JKAB COc1ccc(F)cc1-c1ccc(C[C@@]2(C(=O)NCCCN3[C@@H](C)CCC[C@H]3C)CCCO2)cc1 585262492 FJMWHCMKAXFBAL-UETOGOEVSA-N 482.640 5.362 0 40 JKAB O=C(c1ccc2ccccc2n1)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643567933 BCZCPBANKKRMOL-RRPNLBNLSA-N 476.624 5.726 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cnoc3C)CC2)C1 643573718 KKZMHDKDJWCLFS-UHFFFAOYSA-N 453.627 5.113 0 40 JKAB Cc1ccc(CN2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)cc1 643578742 HKAHGFXWRUJGFJ-MHZLTWQESA-N 462.678 5.914 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C 1569989205 RIXNFYQZWDGQAE-NQDKVSQESA-N 498.748 7.804 0 40 JKAB Cc1ccc(-c2nnc(Oc3ccc(NC(=O)c4cccs4)cc3)c3ccccc23)cc1C 707063 QCHJBXIPHURSTG-UHFFFAOYSA-N 451.551 7.020 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3Cl)n2C[C@@H]2CCCO2)c(C)c1 890208 NVSSQXDAUXDDEV-SFHVURJKSA-N 486.041 5.070 0 40 JKAB COc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c(OC)c1 920113 OJADRBLXRLHIRU-UHFFFAOYSA-N 493.654 5.623 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1C 924022 QKLOJIBMWOHRMK-UHFFFAOYSA-N 473.019 5.251 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@H](C)c3ccccc3)cc2c1 931530 SBZFRQVVWYVLCM-HXUWFJFHSA-N 499.636 5.512 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)cc3C2=O)c(C)c1 952543 VQNSNRHGQQNJMK-UHFFFAOYSA-N 497.334 5.206 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c(C)c1 1222511 AUOGJLNRGIFRPI-UHFFFAOYSA-N 464.587 5.054 0 40 JKAB CCc1ccc([C@H](C(=O)NCc2ccc(OC)cc2)N(C(=O)Cc2cccs2)c2cccnc2)cc1 1354077 GJDOUGWNZSNRHN-MUUNZHRXSA-N 499.636 5.348 0 40 JKAB O=C(CC(=O)N1N=C(n2ccc3ccccc32)C[C@H]1c1ccccc1)Nc1ccc(Cl)cc1 1624682 VZKAHNOMOTTXEE-QHCPKHFHSA-N 456.933 5.459 0 40 JKAB Cc1nc2sc3c(SCc4ccc(Cl)c(Cl)c4)ncnc3c2c2c1COC(C)(C)C2 1840758 IFKCJUYJIGRHOP-UHFFFAOYSA-N 476.454 6.998 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3ccc(C(C)(C)c4ccccc4)cc3)n2)cc1 1916452 DIELNVPVGZWCNR-UHFFFAOYSA-N 458.583 6.162 0 40 JKAB CC(C)CC(=O)NC(=S)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 2052177 WDNFZGWCJPKMRO-UHFFFAOYSA-N 482.403 6.270 0 40 JKAB CCOc1cc(/C=C/[C@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccccc1 2130068 VAWDNIBKZVQCRJ-OMCKQGILSA-N 468.597 5.610 0 40 JKAB biogenic Fc1ccc(CSc2nc(SCc3ccc(F)cc3)c3cnn(-c4ccccc4)c3n2)cc1 2180972 KFJJUQSQBXIEJM-UHFFFAOYSA-N 476.577 6.678 0 40 JKAB Cc1ccc(-c2cn3c(C(=O)Nc4cccc(Cl)c4)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1 2231708 ZIDBUDZQWDPADR-UHFFFAOYSA-N 498.001 7.764 0 40 JKAB O=C(CSc1nc(SCC(=O)c2ccccc2)c2c3c([nH]c2n1)CCCC3)c1ccccc1 2278355 AFMWRQISXPYLCN-UHFFFAOYSA-N 473.623 5.787 0 40 JKAB Cc1cccc(-n2c(S[C@H](C)C(=O)NCc3ccccc3)nc3sc4c(c3c2=O)CCCC4)c1 2314648 WNMDJMRUZVVOHK-GOSISDBHSA-N 489.666 5.431 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C 2423666 RHRYNXMERGONFK-VWLOTQADSA-N 491.515 5.704 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 2447766 KFRONZHDCHSOPI-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(Br)c3)n2Cc2ccco2)c1 2453563 IWOQRUDZGBJSGO-UHFFFAOYSA-N 483.391 5.388 0 40 JKAB O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3215948 JVPSZEPTRHXJSH-UHFFFAOYSA-N 481.392 6.111 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)Nc1ccc(OC(F)F)cc1 3268461 YIKAIOYODQRRON-UHFFFAOYSA-N 488.899 6.014 0 40 JKAB C[C@@H](OC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)C(=O)N1CCCc2ccccc21 3302648 SYWKWPLDVGTPTD-QGZVFWFLSA-N 468.475 5.974 0 40 JKAB Cc1cc(C(=O)CN(Cc2ccco2)Cc2cccs2)c(C)n1Cc1ccccc1Cl 3342596 VLEJXOWUWLVSJN-UHFFFAOYSA-N 453.007 6.346 0 40 JKAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)Cc1coc2ccc3ccccc3c12 3358198 VIUZSIWNJHTUIL-UHFFFAOYSA-N 479.554 5.672 0 40 JKAB CCCc1oc2c(cc(NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc32)c1C(=O)OCC 3368334 ZCWCDNXFWYSPTQ-UHFFFAOYSA-N 471.962 6.169 0 40 JKAB Cc1ccc(Nc2nc(CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)cs2)cc1 3380438 GNIQCZCRHXTJOR-OAQYLSRUSA-N 481.622 6.064 0 40 JKAB Cc1cc(C(=O)CSc2nnc(Cn3cnc4ccccc43)n2-c2ccccc2Cl)c(C)n1C 3410143 QCRKQLPTMKKTNG-UHFFFAOYSA-N 491.020 5.249 0 40 JKAB COc1ccc2cc([C@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1 4171900 SVGTYTLYXIVZCK-OAQYLSRUSA-N 467.934 5.030 0 40 JKAB aggregator CC(C)(C)c1ccc(C(=O)N(CCc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)cc1 6075332 PEXKGGHQXSEADX-UHFFFAOYSA-N 458.602 7.136 0 40 JKAB COc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccc(Cl)cc1 8443461 DLRSVCUEFFBQKB-UHFFFAOYSA-N 490.869 6.749 0 40 JKAB Cc1cccc(OCCCCn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)c1 8755438 ZMECTEDSIVFIHL-QHCPKHFHSA-N 453.586 6.033 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1F)c1ccccc1Cl 8810390 SNHOPUIAXNAVIC-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccccc4F)c4ccccc34)C2=O)c1 8816258 UMGUBXJJBAUMJZ-QFEZKATASA-N 499.567 5.812 0 40 JKAB CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OCC 8845436 DMAXPADMIMUEPR-MHZLTWQESA-N 484.556 5.110 0 40 JKAB Cn1c(C[S@@](=O)Cc2ccc(Cl)cc2Cl)nnc1SCc1ccc(C(F)(F)F)cc1 8855284 MVTVGZJIIDOERS-SSEXGKCCSA-N 494.391 5.882 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(Cl)c3Cl)o2)cc1 8861456 XTQFFRNPJNZUME-CYBMUJFWSA-N 465.406 6.009 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(C)c(F)c3)nn2)s1 8875905 WMXUOZOUFPHVEA-UHFFFAOYSA-N 480.590 5.762 0 40 JKAB Cc1sc(NC(=O)c2cccc(Br)c2)nc1-c1ccc(Br)cc1 8892287 ZBMMGLQBTOEZSP-UHFFFAOYSA-N 452.171 5.896 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccc2c(c1)CCCC2 8923555 AYOGBIYOQSPWRT-HHHXNRCGSA-N 480.391 5.880 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cccc(Cl)c3)n(-c3cccc(Cl)c3)c(=O)c2c1C 9059077 OSFRLGPQDNJUQX-UHFFFAOYSA-N 490.437 6.102 0 40 JKAB Cc1ccc(Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)c(N4CCCCC4)cc32)cc1 9119016 BXXUVESUCXZARD-UHFFFAOYSA-N 490.600 5.320 0 40 JKAB O=C(O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1cc(=O)c2ccccc2[nH]1 9349173 DSHOWXAZNURITN-QFIPXVFZSA-N 466.415 5.084 0 40 JKAB COc1ccccc1N(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1ccc(C(C)(C)C)cc1 9361007 YLGLLUKLUOCMHH-UHFFFAOYSA-N 454.570 5.990 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)c1ccc(-c3ccccc3)cc1)CC2 9391273 KKJNZSHZTPDMHY-NDEPHWFRSA-N 497.566 6.329 0 40 JKAB O=C(CSc1cn(Cc2ccc(Br)cc2)c2ccccc12)N1CCc2ccccc21 9391715 KAIPIIGIORZKFI-UHFFFAOYSA-N 477.427 6.134 0 40 JKAB COc1ccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)cc1Cl 9432922 ZVEVUZGCZYQIMB-PKTZIBPZSA-N 469.006 5.986 0 40 JKAB Cc1csc(N(C(=O)[C@@H](NC(=O)Cc2cccc3ccccc23)C(C)C)c2ccccc2)n1 9463440 JAPOETFDCLDISL-VWLOTQADSA-N 457.599 5.653 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nnc(C4CC4)n3-c3ccccc3)n2)c1 9464556 JHWSCJUMEUMMIS-UHFFFAOYSA-N 493.614 5.016 0 40 JKAB Cc1cc(=O)c(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)nn1-c1cccc(C(F)(F)F)c1 9465616 RWTLZNSORQWFDB-INIZCTEOSA-N 498.530 5.189 0 40 JKAB COc1ccc(-n2c(C)nnc2SCC(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)cc1 9669613 PEIUAUBVNNGACH-HXUWFJFHSA-N 479.631 5.040 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 9850467 MXDZJDRWSCHCMJ-MRXNPFEDSA-N 482.005 5.896 0 40 JKAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccc(C)cc1 9906848 MOXOJFMODNNNEU-AREMUKBSSA-N 481.556 5.102 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)ccc1OCc1ccccc1 10059396 NAEDPYYTCYMCFF-CLOONOSVSA-N 476.642 6.916 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)C(c4ccccc4)c4ccccc4)ccc3o2)cc(OC)c1OC 10120227 JSNPTKFBTVASAW-UHFFFAOYSA-N 494.547 6.291 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n2)c(C)c1 12140037 WMAFWYIONLNXHF-LJQANCHMSA-N 483.659 5.551 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)cc1 12193196 KLUWSKVVTVHYGT-YWEHKCAJSA-N 458.558 6.125 0 40 JKAB CCc1ccccc1NC(=O)c1sc2nc(-c3ccc(Cl)cc3)cc(-c3ccco3)c2c1N 12250441 GSJUGVTVGQRZQF-UHFFFAOYSA-N 473.985 7.274 0 40 JKAB FC(F)(F)c1cccc(/C=C/c2nn3c(CC(c4ccccc4)c4ccccc4)nnc3s2)c1 12273705 OVXCWWPQWIVTFZ-CCEZHUSRSA-N 476.527 6.750 0 40 JKAB CCCOc1cccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)c1 12411370 UOGXIFPSOIEIQW-MHZLTWQESA-N 466.585 6.370 0 40 JKAB CC(=O)C1=NN(c2ccccc2C)[C@]2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1 12437060 LGWDAJWWWZGOBJ-PMERELPUSA-N 488.616 6.534 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)Cc1ccsc1)c1ccc(Cl)cc1 12483465 BIWDWIYSCLPGDN-RUZDIDTESA-N 467.034 6.167 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2CC(=O)c2ccccc2)CC1=O 12627877 REWMUEMEZGNCBR-GOSISDBHSA-N 459.933 5.102 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)nc3ccccc32)cc1 12659766 WGRMGXJCOHBKLO-KRWDZBQOSA-N 486.622 6.277 0 40 JKAB COc1cc2oc3ccccc3c2cc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12661379 NHBVJQWDNIFTLC-MHZLTWQESA-N 451.482 5.316 0 40 JKAB biogenic CC(C)(C)NC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 12688091 PGQLRGQWXFYZDX-UHFFFAOYSA-N 471.022 5.259 0 40 JKAB COc1cccc([C@@H](CNc2nc(CN3CCC(C)CC3)nc3sc4c(c23)CCC4)N(C)C)c1 12689995 VMGJYUVBOXYHOS-JOCHJYFZSA-N 479.694 5.135 0 40 JKAB CCCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)nnc1-c1cccc(C)c1 12806762 HBXSHXKCXMMRBB-UHFFFAOYSA-N 485.613 5.647 0 40 JKAB NC(=O)c1cc(-c2csc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)n2)c[nH]1 12889630 XLWOVUZVXMEJID-UHFFFAOYSA-N 473.945 5.358 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(-c2ccccc2Br)o1)c1ccccc1 12983961 XBHODWYYSPKDJD-LJQANCHMSA-N 484.350 6.110 0 40 JKAB COc1ccc(-c2cc(CSc3nnc([C@@H](C)N4CCCCC4)n3-c3ccc(F)cc3)on2)cc1 12991232 PGAPZLFHLWLETB-GOSISDBHSA-N 493.608 5.909 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1nc2ccccc2c(=O)[nH]1 13021034 LJVNIDMSTLSBNN-AWEZNQCLSA-N 463.950 5.330 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(F)c(Cl)c2)c1 13025848 OLCDTTNVXVQSHD-HSZRJFAPSA-N 470.928 5.528 0 40 JKAB CCOc1cc(/C=C/C(=O)NC[C@H](c2cccs2)c2c[nH]c3ccccc23)ccc1OCC(C)C 13097288 CCPPAZYGJUCSGQ-ZOBSEURRSA-N 488.653 6.624 0 40 JKAB O=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)Nc1ccc(Cl)cc1Cl 13098263 ZDPILRUPCUAJFZ-UHFFFAOYSA-N 470.308 6.114 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494690 JIMNPCKYRGEVRL-SANMLTNESA-N 484.648 5.790 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13501127 JBNLADRCUHHQJP-VWLOTQADSA-N 488.611 5.296 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(F)c2)c(OC)c1 13502213 CRSKGFXNACAPLA-AREMUKBSSA-N 491.563 5.075 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3nc(C4CCCCC4)nc4ccccc34)sc2c1 13502521 WBIAJUKIBNDINS-UHFFFAOYSA-N 478.643 6.417 0 40 JKAB CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1)C(C)C 13524759 YATJSBRANTZVOU-SANMLTNESA-N 465.590 5.314 0 40 JKAB Cc1cc(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)c(C)n1Cc1ccc2c(c1)OCO2 13525302 IYWJUWRGLJJBBZ-UHFFFAOYSA-N 482.911 5.924 0 40 JKAB Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)c(C)c(C)c1Br 13608067 JIFGDBZGVYBZIA-UHFFFAOYSA-N 457.246 5.902 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1 13648143 DCZQXFAZGGXFCG-HXUWFJFHSA-N 456.652 5.204 0 40 JKAB CC[C@@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716074 HDEMTKWLPBXYJX-SANMLTNESA-N 464.631 5.077 0 40 JKAB COC(CNc1nc(SC)nc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3)OC 13768722 SVRVIUDBGZODLK-UHFFFAOYSA-N 452.605 5.148 0 40 JKAB C[C@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc3ccccc23)n1C 13870643 CORJDQJPOLWGKV-HNNXBMFYSA-N 452.967 5.493 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nnc1-c1ccncc1 14257336 VFJQFGULFTXNFI-UHFFFAOYSA-N 473.646 5.559 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NC(=O)c1ccc(N(C)C)cc1 14405152 KDOUOFRVITWWBZ-UHFFFAOYSA-N 453.546 5.060 0 40 JKAB CCC(=O)Oc1ccc(NC(=O)OCCCCCOC(=O)Nc2ccc(OC(=O)CC)cc2)cc1 14922324 SBKSDJPMSBJTJF-UHFFFAOYSA-N 486.521 5.285 0 40 JKAB COc1ccc(N2CC(=O)N(c3ccc(Cl)cc3)[C@@H](/C(C)=C/c3ccccc3)C2=O)c(OC)c1 15412605 RIWDPEKSLDEZJI-BUVIUBTMSA-N 476.960 5.209 0 40 JKAB O[C@@H]1C[C@@H](c2nc(-c3ccc(C(F)(F)F)cc3)no2)N(Cc2ccc(-c3ccccn3)cc2)C1 15674179 ZYXFSGAEHQJVMY-IRLDBZIGSA-N 466.463 5.125 0 40 JKAB biogenic,in-vitro Cc1c(C)n(Cc2ccccc2)c2ncn3nc(CSc4nc5ccccc5s4)nc3c12 15842203 NGOHVKFRKWSXRL-UHFFFAOYSA-N 456.600 5.646 0 40 JKAB C[C@H](OC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1)C(=O)NCC1CCCCC1 16044512 KBXJESNOZUBUNM-KRWDZBQOSA-N 486.033 6.620 0 40 JKAB COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1c(Cl)cccc1Cl 16196261 OOKGUSKYIBNXJO-UHFFFAOYSA-N 455.385 6.395 0 40 JKAB COc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c1 16284554 FGGAGUWSGFOQIO-UHFFFAOYSA-N 467.554 5.018 0 40 JKAB Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccc(F)cc3)nc2c1 16348352 ABQHGWVYXNENAW-UHFFFAOYSA-N 456.930 5.144 0 40 JKAB O=C(Nc1nc(NC(=O)c2cccc(Cl)c2)nc(-c2ccccc2)n1)c1cccc(Cl)c1 16493435 BCHQSBQKMWDLSV-UHFFFAOYSA-N 464.312 5.350 0 40 JKAB CC1(C)C[C@@H](NC(=O)NC2CCCCCCC2)C[C@@](C)(CNC(=O)NC2CCCCCCC2)C1 16577708 VOCWPTWPKRAUBR-UFHPHHKVSA-N 476.750 6.396 0 40 JKAB CCOc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1 17315709 QXROMDNQEPFDFM-UHFFFAOYSA-N 487.625 5.525 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1Br 17882970 VXGZNYYYZDVAIE-UHFFFAOYSA-N 483.391 5.507 0 40 JKAB CCc1ccc([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 18099755 VQZSFLRIFPUOGK-XPNTWCBSSA-N 467.352 5.607 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 19810042 TYMNGZNZOYYNJU-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB CCc1nnc2sc(-c3ccc(CNC(=O)c4sc5ccccc5c4Cl)cc3)nn12 20096439 GCHLEODQHJABLZ-UHFFFAOYSA-N 453.980 5.213 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1 20234618 IJOJHMRXJQMZOY-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](CC)Oc3cccc(Cl)c3)cc2)cc1 20328212 LHKYPPLBMMIRKE-QHCPKHFHSA-N 488.993 5.336 0 40 JKAB O=C(/C=C/c1ccco1)NC1CCC(CC2CCC(NC(=O)/C=C/c3ccco3)CC2)CC1 20479515 OOWZKEFIGVVYAU-WXUKJITCSA-N 450.579 5.339 0 40 JKAB COc1ccc(OC)c(-c2cc(C(=O)Nc3sccc3C(=O)OC(C)C)c3ccccc3n2)c1 20549862 YFDKPQBYDQPMJZ-UHFFFAOYSA-N 476.554 5.798 0 40 JKAB CC(C)c1ccc([C@H]2CC(=O)c3cn4nc(SCc5cccc6ccccc56)nc4nc3C2)cc1 20671736 SRBFRYKJAIQMIY-HSZRJFAPSA-N 478.621 6.606 0 40 JKAB CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccc(Cl)cc4)c(C(F)(F)F)nn23)cc1 21150375 IDDYRIAKHLZJNG-UHFFFAOYSA-N 459.859 6.079 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)N[C@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1 22429319 CINUXZQLSXCSPF-XMMPIXPASA-N 485.049 5.747 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22431306 ISISERVCXYPWLO-LJQANCHMSA-N 490.547 5.395 0 40 JKAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl 24861087 VPSYTFUQRTVLDV-UHFFFAOYSA-N 456.395 5.059 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(F)c(F)c(F)c2F)sc2c1CCN(Cc1ccccc1)C2 25140371 VJQVTRALACTKSY-UHFFFAOYSA-N 492.494 5.292 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 26506547 BINLELMUDDSUBM-UHFFFAOYSA-N 456.354 5.423 0 40 JKAB CCCCCOc1ccc([C@](O)(c2ccccc2OC)[C@H](CN2CCOCC2)c2ccccc2)cc1 27242447 UVBHGFSXINBPSV-VEEOACQBSA-N 489.656 5.616 0 40 JKAB C[C@@H](NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1)c1ccccc1 28209049 CAPGLBSGXCNNFY-MRXNPFEDSA-N 468.575 5.357 0 40 JKAB CCN(CC)[P@@]1(=Nc2ccccc2OC)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C 32693752 KMFAADVUJWTTQI-FUQTXHIOSA-N 451.555 6.270 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4F)cc3s2)cc1 33000499 VANXJCZRKZBQNA-UHFFFAOYSA-N 481.574 5.492 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1cc(O)nc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1 33170090 UOKPWQIKMZPWDY-UHFFFAOYSA-N 486.981 5.804 0 40 JKAB CCCCCCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=O)N=C2O)cc1OC 34718327 NUSYCSRGEOFWMS-HMMYKYKNSA-N 452.507 5.170 0 40 JKAB COc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1cccc2ccccc12 34835229 ZZMYJKKVFXUAEZ-UHFFFAOYSA-N 482.649 5.921 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 35174716 COTZMDSNSBKJSY-UBFVSLLYSA-N 489.358 6.198 0 40 JKAB c1ccc(COc2ccc(OCCCCCCOc3ccc(OCc4ccccc4)cc3)cc2)cc1 35585963 MCWUXGPZHLVYIN-UHFFFAOYSA-N 482.620 7.863 0 40 JKAB CCOP(=O)(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCC 38528663 ZIJGXRSOXBXZOL-QHCPKHFHSA-N 489.505 5.415 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnnn3-c3cc(C)ccc3C)ccc21 40159046 MLDSOWWDICSSCQ-UHFFFAOYSA-N 456.575 5.138 0 40 JKAB CC(C)CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(OC(F)F)cc1 44088274 FNPGRKOXVVTXQV-UHFFFAOYSA-N 453.352 6.651 0 40 JKAB CC(C)CC(=O)Nc1cccc(CNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)c1 48362951 RNAMVGHXHLNBRN-UHFFFAOYSA-N 478.902 5.459 0 40 JKAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c(F)c1 57486968 JXIWZDHCQPLAOY-UHFFFAOYSA-N 460.387 5.190 0 40 JKAB CC(C)(C)C(=O)N1CCc2nc(-c3ccncc3)nc(Nc3ccc(C(F)(F)F)cc3)c2C1 57775125 UAUGMFHMLOLOOT-UHFFFAOYSA-N 455.484 5.232 0 40 JKAB Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3ccccc3F)c(=O)c12 67260441 XNWXTBVKBKULNS-UHFFFAOYSA-N 452.898 5.324 0 40 JKAB CC(C)(C)OC(=O)N[C@H](CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 71788055 YBAYCOKLWMVUSV-XMMPIXPASA-N 477.626 6.080 0 40 JKAB in-vitro CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 85210727 WLNARFZDISHUGS-OGIUOUPUSA-N 486.737 7.804 0 40 JKAB C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 89553054 ZXMMZGLBCBZYHY-OLZOCXBDSA-N 486.325 5.262 0 40 JKAB CCCCO[P@](/C=C1\N(C)c2ccccc2C1(C)C)(=Nc1cccc(C)c1C)c1ccccc1 89954810 UDNLUMKGSDBDTC-ZEMWYXEOSA-N 472.613 8.462 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2ccc(OCc3ccccn3)cc2)S1 96117162 UFQMHRUCSVCBSM-UGKGYDQZSA-N 464.591 5.167 0 40 JKAB CCc1ccc(N2C(=S)N[C@H]3c4cc(C)ccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1 100031691 HOUFUFINJSNSOC-DPZBCOQUSA-N 492.044 6.010 0 40 JKAB COc1ccc([C@H]2c3c(ncn(CCCn4ccnc4)c3=N)Oc3ccc4ccccc4c32)cc1OC 101141536 UJEYSMYNIZCFBW-RUZDIDTESA-N 493.567 5.106 0 40 JKAB O=C(Oc1ccc(OCc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 102077795 GEBAEBDHDKYYIA-PYFBZWTESA-N 491.543 5.042 0 40 JKAB CCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(OC)c(OC)c1OC 102695521 YWHSNRIOPOUGQC-VWLOTQADSA-N 478.589 6.305 0 40 JKAB O=C1S/C(=C\c2ccc(I)cc2)C(=O)N1Cc1c(Cl)cccc1Cl 106712227 OUIAEKIYPGMUHW-NVNXTCNLSA-N 490.149 5.835 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Cl)cc3C(F)(F)F)o2)cc1C 107819142 LMLXWEUWWUFITM-UHFFFAOYSA-N 452.885 6.362 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3ccccc3c2)cc(I)c1OCC 107829196 SUTAIUYEFWNFPC-UHFFFAOYSA-N 461.299 5.494 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2cc(C)cc(C)c2)cc1 108058446 RHKCGDZAKAIHGV-XMMPIXPASA-N 477.586 5.089 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 108200377 LGODDZBSYBOISV-UHFFFAOYSA-N 472.994 5.283 0 40 JKAB COc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 108926924 NSICIQCKDUFAIT-SOUVJXGZSA-N 483.417 5.568 0 40 JKAB CCc1cccc(C)c1N1C(=O)C[C@@H](Sc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)C1=O 113627369 CHMQICYELMYTHF-HSZRJFAPSA-N 493.028 5.816 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c(C)c1 113937887 OKVSOBFVUYUXMO-QFIPXVFZSA-N 464.631 5.377 0 40 JKAB O=C(CSCc1cccc(Br)c1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 197517429 VGAALZOQPUWZAA-UHFFFAOYSA-N 470.476 6.789 0 40 JKAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1 214151441 NHLYMBDIGAOIHX-HZHRSRAPSA-N 495.984 6.793 0 40 JKAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)cc2)C1 216359982 RCGHYTAGNCWFKJ-LJQANCHMSA-N 498.048 5.625 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 222493067 VVWPAGKYKZWDIF-HXUWFJFHSA-N 495.845 5.122 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)N[C@H](C)CC)cc1OCC 222546132 QKRAZKKQZMPLMG-PXDATVDWSA-N 498.664 5.147 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222887596 LNGCTNPSIBHIKE-MUUNZHRXSA-N 472.629 5.549 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc2C)c1 222933791 HWIMEAUMFIADTO-NRFANRHFSA-N 476.642 5.782 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 223147612 VWDYSHZLPCMXEN-IBGZPJMESA-N 473.853 5.433 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 223226809 TWAVQQDGIHFFOD-MHZLTWQESA-N 474.670 5.313 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1OC 223252879 RLMYLIZVNKXHSK-ZVTCDHROSA-N 476.573 5.243 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 223374424 GFWHFDGUDFZUFB-GOSISDBHSA-N 465.421 5.323 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)cc1OCC 223784645 ZDQRTJVXBHAODL-QFIPXVFZSA-N 480.649 5.201 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 223852929 JYBBWWJNMAVBPL-FQRUVTKNSA-N 497.466 6.091 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1C1CCCCC1 223892849 TZPXVIXSTBWKIA-SXOMAYOGSA-N 473.690 6.248 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)ccc1NC(=O)C(C)C 224080957 RFGITDOGXBIMJQ-BJKOFHAPSA-N 461.635 5.544 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 224192656 RGGZBCHMTWOVIZ-VWLOTQADSA-N 463.021 5.437 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccc(Cl)c(C)c1 224212198 SLUZVOFYCYFOEJ-RMKNXTFCSA-N 491.031 5.707 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224289159 LDPYQPSXYDADFE-MHZLTWQESA-N 456.630 5.401 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224344502 BAZAJYTZIQRROZ-JOCHJYFZSA-N 475.029 5.014 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c1 224376816 CQAKYILCAOZLMA-SVBPBHIXSA-N 468.626 6.181 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224418043 KYGJGCBBENHVCD-NDEPHWFRSA-N 488.647 5.876 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1 224617038 MNQOVGJQOHHNPZ-JWQCQUIFSA-N 457.555 5.623 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1 224750770 LYVZNMVCHBSPFK-MRXNPFEDSA-N 477.830 5.121 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1ccccc1 224867676 KSOMKKBKTIHBPH-IZZNHLLZSA-N 489.044 6.084 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 224940933 TXCLRGFQJXCYMJ-HHHXNRCGSA-N 458.577 5.067 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1Cl 224968878 ZKDDODFBWPZTPW-RPWUZVMVSA-N 494.041 6.665 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225158256 ZHJWDNJMNFOLIO-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)N[C@@H](C)CC)cc1OCC 225162689 QTZUIYCTQVXLND-VQTJNVASSA-N 489.056 5.402 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 225208372 IIKUWJYHTCPYKH-AREMUKBSSA-N 468.613 5.549 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225222318 RSWWEARPAKOCTE-FQEVSTJZSA-N 499.493 5.810 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225224287 OIBQJGVEMUULGN-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB O=C(CCc1ccc(Cl)c(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225328033 WWQRYLKMCMBZLY-UHFFFAOYSA-N 453.413 5.860 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 225332505 HLTTWGXWPDHMEX-NRFANRHFSA-N 451.394 5.014 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1 225335625 ABQHCVUPKAYBDR-DQEYMECFSA-N 455.587 5.232 0 40 JKAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c1C 225342325 SYBBVTNEWAQXQZ-RPBOFIJWSA-N 464.635 5.111 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225353865 WMOOUKOKJLBIFT-VWLOTQADSA-N 487.109 5.872 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 225361463 JYWOSGJJMAAZIX-NRFANRHFSA-N 465.421 5.323 0 40 JKAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC2CCCC2)cc1 225366383 TUMPMDWUEFJBOE-LOSJGSFVSA-N 462.619 5.028 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1Cc1ccco1 225524837 FYEVLUBVQXKMDW-RRPNLBNLSA-N 499.640 5.143 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 225545671 KIIQTVGRMWJDOF-SANMLTNESA-N 495.088 5.907 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 225612637 JGLHMFAABFAHAG-AREMUKBSSA-N 497.466 6.092 0 40 JKAB COc1ccc2c(c1)CCC[C@H]2NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225704714 ROXZIHRDXHDQFS-AREMUKBSSA-N 472.654 6.588 0 40 JKAB CCC[C@@H](C)NC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(OC)cc3)ccc2s1 225858434 YMEFERJXYGWCAJ-MRXNPFEDSA-N 460.621 5.044 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225934587 KWFWSGZDOJJRJA-GOSISDBHSA-N 473.090 5.233 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(Cl)c2C)c1 225941126 LPKUQMMNYJUABU-UHFFFAOYSA-N 471.022 5.137 0 40 JKAB Clc1ccc([C@@H]2Oc3c(ccc4ccccc34)[C@@H](c3ccc(Cl)cc3)N2c2ccccc2)cc1 226760597 RZSVLHZRNZDTKX-DGPALRBDSA-N 482.410 8.834 0 40 JKAB COc1cccc(Cc2cncc(C(=O)N3CCC[C@H](c4ncc(Cc5ccccc5)o4)C3)c2)c1 257246036 ISDYLKJBVMOROQ-DEOSSOPVSA-N 467.569 5.280 0 40 JKAB CCc1ccc([C@H]2CN(Cc3ccc(-c4ccccc4C)cc3)[C@@H]3CCN(C(=O)COC)C[C@H]23)cc1 257257226 KOQISQYGNNHOQY-JFHPUIQFSA-N 482.668 5.687 0 40 JKAB Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4cc[nH]c4n2)C3)cc1NCc1ccccn1 257275538 NPURKOVHDSJBPC-UIOOFZCWSA-N 465.601 5.504 0 40 JKAB COc1cccc(CN(CCc2c[nH]c3ccccc23)C(=O)COc2c(Cl)cccc2C(=O)O)c1 257296510 RDEAMTAZAIPKOC-UHFFFAOYSA-N 492.959 5.178 0 40 JKAB CCCOc1ccccc1/C=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O 408601198 IYCDTFPFELTLQR-LDADJPATSA-N 479.339 5.317 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)c3cc(Cl)c(OCc4ccccc4)c(OC)c3)cc2)cc1 408616990 AXXNSNIEBPRKHJ-UHFFFAOYSA-N 489.955 6.981 0 40 JKAB COc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)cc1 408639098 VDZGUGFKGUEKAY-UNMCSNQZSA-N 487.552 5.272 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 408680000 XOAJCTZQVGTZGD-UHFFFAOYSA-N 464.496 6.146 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4cccc(C)c4C)cc3)C(=O)[C@H]2C1 408684011 ODDAASNFEOUDJQ-NOZRDPDXSA-N 480.564 6.194 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cc(Cl)ccc3C)n2)c(C)c1 408694657 LKYZBTYFPAUOEX-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(F)c3)nn2-c2ccc(Br)cc2)c1 408697938 MYGKXVZYFQTURN-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB CCCN(Cc1ccccc1)C(=S)Oc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 408735826 XEZVNTSSRKSURS-UHFFFAOYSA-N 489.644 7.540 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1 408750574 OXPHNUVCICJUER-UHFFFAOYSA-N 459.423 7.456 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1 408971150 MYYSNFJPAMMOGL-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB CCCCCCOc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1OCC 408983182 FXDFJQDRGAMCPU-ZHZULCJRSA-N 472.379 6.151 0 40 JKAB CCOc1cc(/C=C\[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409004467 AEGZCCQJBAVLPJ-KTKRTIGZSA-N 476.573 5.818 0 40 JKAB CC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c1 409028378 MNZAXBICZIRNMK-UHFFFAOYSA-N 477.369 5.030 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(F)cc4)c(Cl)c3)N(C)C2=S)cc1 409031678 HYLQPESVTWXHAK-HAHDFKILSA-N 496.991 6.061 0 40 JKAB CCc1ccc(NCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 409113083 HXFUYXUWUYVOFP-UHFFFAOYSA-N 450.793 7.409 0 40 JKAB CCOc1ccc(NCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OCC)c2)cc1 409121265 UGQFGTMYVPIMGZ-UHFFFAOYSA-N 480.819 7.635 0 40 JKAB CC(C)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 409126031 LBYJRSFAJJFGGD-UHFFFAOYSA-N 477.413 5.951 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)cc2)c1 409152299 ASVJNHUSMNCBPY-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccc(Cl)cc3Cl)n2C)cc1 409192727 ACOSWHCNKCFVDF-PNHLSOANSA-N 469.393 6.477 0 40 JKAB CCCCOc1ccc(C(=O)/N=c2\sc(C)c(-c3ccc(Br)cc3)n2C)cc1 409197983 TVOBCJPRNJQMMI-GYHWCHFESA-N 459.409 5.745 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)cc1 409267611 ONYHWNCMMVMURE-UHFFFAOYSA-N 462.493 5.102 0 40 JKAB CSc1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409268144 QMJOGAIQCWYWOK-UHFFFAOYSA-N 481.426 5.549 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2cccc(Cl)c2)cc1 409320295 COZAZOUPORIZPZ-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3cccc(Br)c3)[C@](O)(C(F)(F)F)[C@@H]2C1 409353810 RUTHLQJUTYRVSH-ZXYWRSMDSA-N 461.322 5.364 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C1=O 409374809 ZULIVURAOCPDQS-OEAKJJBVSA-N 474.582 5.839 0 40 JKAB C[C@]1(Cc2ccccc2Cl)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1 585267648 RTLGFKQFANXMKF-HHHXNRCGSA-N 498.406 6.047 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)c2cccc(-c3nc[nH]n3)c2)Cc2ccccc21 618018384 ZVGMPXWDYKQJIT-UHFFFAOYSA-N 487.648 5.847 0 40 JKAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCc3ccc(Cl)cc3)ccc21 643579423 XXXVJPSWOHSHLT-UHFFFAOYSA-N 470.057 5.797 0 40 JKAB Cc1ccccc1C(=O)N1CCCCCCN(C)C(=O)c2ccccc2OC[C@@H]1CC(C)C 643584052 JXZGHFHIOFGQHG-QHCPKHFHSA-N 450.623 5.577 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC(=O)[C@@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C1 1857779194 CVKZWRTYHCDWTE-KNAKCETNSA-N 472.666 5.544 0 40 JKAB COc1cc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@@H]3c3ccccc3)CC2)cc(OC)c1 2037978427 VUKJNUIRGNYKCB-PMERELPUSA-N 499.655 5.416 0 40 JKAB COc1ccc(O[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(OC)c(OC)c2)cc1 719135 XMVPCSAEOMWYRH-GOTSBHOMSA-N 473.447 5.267 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C)cc3)nnc2-c2ccc(O)cc2)cc1 874375 RNSROVXDPWGAPT-KRWDZBQOSA-N 460.559 5.076 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nc(C)c(C(C)=O)s2)ccc1OCc1ccc(Cl)cc1 938656 JVJAEIKCPYLYOQ-YRNVUSSQSA-N 456.951 5.547 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2 1331850 CYPOPIOYODKCNN-HHHXNRCGSA-N 484.577 5.110 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c(C)c1 1333654 BJVSKHANTHLRKW-RUZDIDTESA-N 450.604 5.642 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccnc1)N(C(=O)Cc1cccs1)c1ccccc1F 1336184 XHXCGCRNXIIZKY-DEOSSOPVSA-N 451.567 5.048 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)Cc1ccsc1 1364938 HDALRGSVKXYQPE-XMMPIXPASA-N 452.645 5.571 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)c(Cl)c2)c2ccc(OC(=O)c3cccnc3)cc12 1522221 SDOQDUDJHWFHQW-UHFFFAOYSA-N 464.905 5.392 0 40 JKAB CCCCSc1nc2c(c(=O)n1Cc1ccccc1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2 1831311 OSLOCWZMKKKGHT-SSEXGKCCSA-N 472.698 7.245 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)C(c1ccccc1)c1ccccc1 2052200 UDDRSJHGQXJFMJ-UHFFFAOYSA-N 498.007 6.793 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=O)COc4ccc(Br)cc4)ccc3Cl)nc2c1 2056965 DLZGQYJLNSQNSS-UHFFFAOYSA-N 485.765 6.545 0 40 JKAB Cc1cccc(C(=O)N[C@@H](Nc2ccc(I)cc2)C(Cl)(Cl)Cl)c1 2071817 FEPBVMJBWRBANU-OAHLLOKOSA-N 483.564 5.138 0 40 JKAB CCCCOc1cccc(-n2c(N)c(C(=O)N[C@@H](C)CCCC(C)C)c3nc4ccccc4nc32)c1 2204255 ZWOWADAZJGMGGW-FQEVSTJZSA-N 487.648 6.279 0 40 JKAB CCOC(CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CC(C)(C)OC3)OCC 2236226 CFHUFMQFFCJRHK-UHFFFAOYSA-N 474.648 5.098 0 40 JKAB CCCCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(OC)cc2)c2ccccc21 2291344 RSLDRFHLOCITCM-DFHRPNOPSA-N 470.613 6.789 0 40 JKAB Nc1c(C(=O)Nc2cccc3ccccc23)c2nc3ccccc3nc2n1-c1ccc(Cl)cc1 2295685 GCWACUVKORVAHG-UHFFFAOYSA-N 463.928 6.215 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(N)n(CCCc3ccccc3)c3nc4ccccc4nc23)cc1C 2393225 IUYKLGWJSLUPFF-UHFFFAOYSA-N 470.598 5.249 0 40 JKAB CSc1nc(SCC(=O)N2CCCC2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2437239 KUVMCDGKWWYDGW-UHFFFAOYSA-N 458.678 5.288 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(OC)cc1 2453930 LZQNENQJKIOUCU-UHFFFAOYSA-N 474.586 5.381 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccccc1 2622995 RMZHZKJCZSUJQR-UHFFFAOYSA-N 463.628 5.471 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2)nc2scc(-c3ccc(Cl)cc3)c2c1=O 2679484 NTGCMWBHZHWQNV-UHFFFAOYSA-N 470.019 5.838 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)n2ncnc2N3)cc1OC 2707258 GCPDYUZNSONSFI-ZEQRLZLVSA-N 458.543 5.307 0 40 JKAB COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc(F)cc5Cl)o4)nc3c2c1C 2804657 XUTYBPZTWKCFFC-UHFFFAOYSA-N 472.885 5.066 0 40 JKAB O=C(O)c1cc(-c2ccc(OC(F)F)cc2)nc2c(Br)cc(Br)cc12 3209255 HLZQDVZTVXDGRT-UHFFFAOYSA-N 473.067 5.726 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccccc1Br 3213508 QDRKTPALGRJSNG-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1ccncc1 3301330 OFNMAWZFRRGBHJ-KXBFYZLASA-N 456.015 5.078 0 40 JKAB O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1ccc(Cl)cc1C(F)(F)F 3318682 RRSMLFKPNNGVNN-UHFFFAOYSA-N 466.239 6.162 0 40 JKAB CCOCc1c(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)oc2ccccc12 3384532 OWTFBYKQJBKMBH-LLVKDONJSA-N 470.736 6.114 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(Cl)cc1 3410172 LNESJCDAFAKBNP-UHFFFAOYSA-N 461.037 5.828 0 40 JKAB CCc1cccc(OCCSc2nnc([C@@H]3COc4ccccc4O3)n2-c2ccccc2)c1 3455060 FDKOBYLQZGBADE-DEOSSOPVSA-N 459.571 5.513 0 40 JKAB CC[C@H](c1nnc(SCC(=O)N(CC)c2cccc3ccccc23)n1Cc1ccccc1)N(C)C 3553116 VLPJDFGNHUPDCS-XMMPIXPASA-N 487.673 5.638 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc(O)cc2)N1Cc1ccccc1Cl 3656201 OGIWXNBURKSQQM-NRFANRHFSA-N 496.744 5.660 0 40 JKAB O=C(c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 4934472 GLVVMMXGPMQOHC-UHFFFAOYSA-N 486.225 8.518 0 40 JKAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1S[C@H](C)C(=O)Nc1ccc(C(C)=O)cc1 6135641 OHGDJUFJVLNUST-OAHLLOKOSA-N 491.539 5.251 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccccc4OC)sc3n2)cc1 6157073 ZYFWFQGSMQLRJM-UHFFFAOYSA-N 481.577 6.482 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3Cl)c3c(N)c(C(=O)Nc4ccc(F)cc4)sc3n2)cc1 6246347 FRSMSMWYEXGSDJ-UHFFFAOYSA-N 487.987 7.566 0 40 JKAB O=c1/c(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)sc2nc3ccccc3n12 8425630 GYEDOFOJGYNYOA-NHDPSOOVSA-N 453.350 5.343 0 40 JKAB COC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)cc1 8439959 NZVAONUUSCOGSG-UHFFFAOYSA-N 479.561 6.251 0 40 JKAB CC1(C)Cc2c(sc3c2c(=O)n(C2CCCCC2)c(=O)n3Cc2ccc(Cl)cc2)CO1 8769935 IYRFLXPVKCKWKO-UHFFFAOYSA-N 459.011 5.283 0 40 JKAB CC(C)(C(=O)Nc1ccc2oc3c(c2c1)CCCC3)C(=O)Nc1ccc2oc3c(c2c1)CCCC3 8815713 LRADFXLGIGYPBY-UHFFFAOYSA-N 470.569 6.540 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C(=O)N1Cc1c(F)cccc1Cl 8875141 BKNDKEYYSUPCDX-VCHYOVAHSA-N 496.437 7.582 0 40 JKAB CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1 8898244 KEDPYCLKRASXRH-UHFFFAOYSA-N 489.428 5.132 0 40 JKAB C[C@H]1[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](C)C1(O)Cc1ccccc1Cl 9046444 DOEPBBBBSKBRKS-FDDGULHWSA-N 474.859 7.278 0 40 JKAB Cc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(Cl)cc3)sc2c1 9186986 OSLZGBDMGKRRLC-OAQYLSRUSA-N 458.926 6.114 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3n2)cc1 9190394 MJGINGYYMHFJHI-UHFFFAOYSA-N 473.646 5.402 0 40 JKAB C[C@H](c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1-c1ccc(F)cc1)N(C)C 9206563 IYFXUIBOJBSKFE-GOSISDBHSA-N 475.593 5.427 0 40 JKAB CSc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCc2c[nH]c3ccccc23)cc1 9300919 KDUQZTZVSZSADU-ONUIUJJFSA-N 469.610 5.328 0 40 JKAB Clc1ccccc1-c1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1 9307247 STFQGIZYHNDSFH-UHFFFAOYSA-N 456.796 6.643 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2-c2ccc(Cl)cc2)cc1 9309373 MRXFJSOPHBAWPC-UHFFFAOYSA-N 493.032 6.451 0 40 JKAB Cc1cc(C)n2c(SCC(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)nnc2n1 9336443 KCAQJBCDFMGXOI-UHFFFAOYSA-N 484.379 5.027 0 40 JKAB COc1cccc(-c2c([C@@H]3c4ccccc4C(=O)N3[C@H](C)c3ccccc3)c3ccccc3n2C)c1 9355595 NLZDODUIFREZOP-UKPGIYTDSA-N 472.588 7.160 0 40 JKAB O=C(Oc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccco1 9371789 UNIBMVQXYNBIFT-CVQXOBEKSA-N 495.918 5.549 0 40 JKAB Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nc3ccc(C)cc3s2)cc1 9382786 QQOKEGWGNOYLMN-UHFFFAOYSA-N 488.642 5.154 0 40 JKAB Cc1cc(C)n2c([C@@H](CC(C)C)NC(=O)[C@H](Sc3ccccc3)c3ccccc3)nnc2n1 9387056 DEBHPGFGCAYRFF-DHIUTWEWSA-N 459.619 5.478 0 40 JKAB O=C(Nc1cccc(CNCCCn2cnc3ccccc32)c1)c1ccc(Cl)cc1Cl 9465414 KKRJUDLNFAPMAR-UHFFFAOYSA-N 453.373 5.775 0 40 JKAB Cc1cccc(NC(=O)CSc2ncnc3c2sc2nc(CC(C)C)c4c(c23)CCC4)c1 9477299 VTHRELAMQOHUBA-UHFFFAOYSA-N 462.644 5.966 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2Cc2ccco2)cc1 9497153 HHZMLCXMFMQXAU-SFHVURJKSA-N 476.602 5.839 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c(Br)c1 9499308 GJTAHHPLBHIKHO-UHFFFAOYSA-N 475.412 5.845 0 40 JKAB COc1cc(/C=C/C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)ccc1OCc1c(C)noc1C 9499771 KVQCXOCJSKFTFN-GULCCPCXSA-N 490.556 5.027 0 40 JKAB COc1ccc(-c2nc(CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)cs2)cc1OC 9639887 SUHQUBVNDBUHAV-UHFFFAOYSA-N 486.928 5.835 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccc(Cl)cc2)cc1 9679172 UFIDJTWHKISWDR-QHCPKHFHSA-N 478.777 6.551 0 40 JKAB CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)c(C)c3)cnc3ccc(F)cc23)cc1 9847570 HBZKEAMETMLZME-UHFFFAOYSA-N 463.530 5.453 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(Cl)c4)sc3c2)c1 9849876 ZTQMCQVHOZZMAS-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 9883192 XEXQYRCYXKZLSQ-UHFFFAOYSA-N 456.630 5.096 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1ccccc1OC 9886243 NUAKGSQXTUAWLD-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)ccc1Br 10178205 JCDJBAXKPIFUON-UHFFFAOYSA-N 485.432 5.798 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2N1S(=O)(=O)c1ccccc1 10325417 AOKPVRVPPCYKCY-CQSZACIVSA-N 461.370 5.386 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 12319010 VOYNULGGQDAYBA-AUUGNALLSA-N 498.619 7.011 0 40 JKAB biogenic Cc1oc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 12372382 ITGRYKFGMJIFLO-UHFFFAOYSA-N 490.688 5.557 0 40 JKAB COc1cccc2cc(S(=O)(=O)c3ccc(C)cc3)/c(=N/c3cccc(SC)c3)oc12 12437469 FXRMFTQEMJZPSN-IZHYLOQSSA-N 451.569 5.537 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1 12542662 CMTQUDHBIYUCBV-UHFFFAOYSA-N 468.594 5.521 0 40 JKAB O=S(=O)(c1cccc(Nc2nnc(-c3ccc(F)c(F)c3)c3ccccc23)c1)N1CCCC1 12562188 KVISLAKUPIQPBY-UHFFFAOYSA-N 466.513 5.103 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1cc2ccccc2cc1O 12565127 BVKYWXVDMWFFIA-HSZRJFAPSA-N 465.427 6.101 0 40 JKAB CC[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1C)c1ccc(C)cc1 12608270 NJMIZFIAEMFGAR-JOCHJYFZSA-N 457.603 5.306 0 40 JKAB CN(Cc1cccc(Cl)c1)C(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1C 12819425 FNZAAWBRTCYZSB-UHFFFAOYSA-N 476.048 5.128 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2c(C(F)(F)F)cccc12)NC1CCCCCC1 13084501 WXSIDGALAXSGFU-UHFFFAOYSA-N 459.537 6.247 0 40 JKAB COc1cccc(-c2noc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)n2)c1 13114719 QMVMZNIHNCHPKY-UHFFFAOYSA-N 469.954 5.196 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CSc2nc(C)cc(-c3ccccc3)n2)cs1 13120763 AGHGDBGHIQEHSM-UHFFFAOYSA-N 462.600 5.894 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 13499373 CEPBSJONPWPAAV-AREMUKBSSA-N 492.668 5.705 0 40 JKAB Cc1cccc2cc(CN(CCc3ccccc3)C3(c4nnnn4C4CCCC4)CCCC3)c(=O)[nH]c12 13501228 LOALPTINUCTJBJ-UHFFFAOYSA-N 496.659 5.452 0 40 JKAB Cc1c(CC(=O)NC2CC(C)(C)NC(C)(C)C2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 13551191 NRALJCADMNEPRS-UHFFFAOYSA-N 480.649 5.097 0 40 JKAB COc1ccc(CCNc2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)cc1OC 13562704 GTYHVFNCYZVUGG-UHFFFAOYSA-N 468.532 5.874 0 40 JKAB Cc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 13616499 OBDHNUMKUNWKSB-RCZVLFRGSA-N 461.359 5.818 0 40 JKAB Cc1ccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2S(C)(=O)=O)cc1 13661504 MUTUPEBGAFLPDJ-QHCPKHFHSA-N 492.000 5.268 0 40 JKAB C[C@H]1C[C@@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)c2ccccc2N1C(=O)/C=C/c1ccco1 13893655 IWYBXPPXCULLRF-BCXPRLGNSA-N 480.539 6.645 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2C23CC4CC(CC(C4)C2)C3)cc1 13945659 JNBLLOPSHIFRKQ-YQJPRUPISA-N 472.632 7.657 0 40 JKAB Cc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(-c3ccc(C)cc3)c2Br)cc1 13960568 XAXOWTMYJXRGKE-UHFFFAOYSA-N 451.795 7.298 0 40 JKAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 13994467 PUELYGHQJUYQHJ-HSZRJFAPSA-N 452.576 5.209 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(COc3ccc(Br)cc3)n2C)cc1 14127027 INUKUNCYPZIMRI-UHFFFAOYSA-N 475.412 5.011 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CN[C@@H](c3ccc(F)cc3)c3cccs3)cc2)cc1 14135172 IKOBVRKHIFBMMG-SANMLTNESA-N 489.572 5.466 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2Sc2ccccc2)ccc1C 14154107 KKRGYFXXUUHNIR-UHFFFAOYSA-N 488.634 6.508 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3O)nc2c1 14270289 WDBCXJHUIHLWRN-UHFFFAOYSA-N 467.550 6.097 0 40 JKAB COc1c(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc2ccccc2c1Br 14272083 KBRWNWPHMBAAOJ-UHFFFAOYSA-N 472.342 6.407 0 40 JKAB Cc1cccn2cc(CSc3nnc(-c4c[nH]c5ccccc45)n3-c3ccc(Cl)cc3)nc12 15229590 QVCNPVPSKFWFMM-UHFFFAOYSA-N 470.989 6.317 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)ccc12 16042348 TZTYJRQNZZCDSV-JOCHJYFZSA-N 479.573 5.485 0 40 JKAB biogenic Cc1cc(C)c(NC(=O)Cn2nc(-c3ccccc3)n(-c3cc(C)ccc3C)c2=S)c(C)c1 16769744 IWXWDHQWFICMEK-UHFFFAOYSA-N 456.615 6.251 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC 16806134 QNIKKXDTUHODRQ-RUZDIDTESA-N 470.525 5.270 0 40 JKAB Oc1ccc(-c2csc(N3N=C(c4ccc5ccccc5c4)C[C@]3(O)C(F)(F)F)n2)cc1 16949288 APHNHOZAMQPONC-QFIPXVFZSA-N 455.461 5.534 0 40 JKAB CC1=C(C(=O)OC(C)(C)C)C(c2ccc(Br)s2)C(C(=O)OC(C)(C)C)=C(C)N1 19597068 SXBFUIFRIUILAI-UHFFFAOYSA-N 470.429 5.429 0 40 JKAB FC(F)(F)c1cccc(-c2nnc3sc(-c4cnn(-c5ccccn5)c4C(F)(F)F)nn23)c1 19910355 PXUXMAXLAJUPEX-UHFFFAOYSA-N 481.385 5.138 0 40 JKAB CCOC(=O)c1ccc(NC(=O)[C@@H](Sc2nc3cc(Cl)ccc3s2)c2ccccc2)cc1 19926716 AOIXFKLQQHSIPG-NRFANRHFSA-N 483.014 6.599 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)cc1 19933469 PNSUOYADVDCDEQ-UHFFFAOYSA-N 459.011 5.148 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007994 AWYDCLQQTTWRPO-SANMLTNESA-N 490.556 5.146 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)c1 20411148 INSKXHFZBNYZBF-UHFFFAOYSA-N 480.571 5.057 0 40 JKAB Nc1c(Br)cc2oc(-c3cc(C(F)(F)F)ccc3Cl)nc2c1Br 20435734 KECKABDHZDBENP-UHFFFAOYSA-N 470.470 6.274 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 20457008 IUZXSBJVZQBSGP-MHZLTWQESA-N 488.609 6.054 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)c1 20766382 KRAZYIDNGGHMIZ-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3Cl)=C(C)Nc3nc4ccccc4n32)cc1OC 21005515 XNOOLEPLJPXNDR-XMMPIXPASA-N 474.948 5.635 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1)S(C)(=O)=O 22253706 UZPKXMWPEAFKNM-UHFFFAOYSA-N 496.629 5.047 0 40 JKAB CCCCc1nc2cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc2n1CC 22463149 WLYWZMQECNKDLI-UHFFFAOYSA-N 466.673 6.306 0 40 JKAB in-man Cc1c(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)[nH]c2c1C(=O)CCC2 22471855 UWTVLZXJRKJZMY-UHFFFAOYSA-N 455.436 5.366 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)nc2c1 22567751 BIEQBNNUPWXPAU-NSHDSACASA-N 460.402 6.956 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4c(OC)cccc4OC)ccc3o2)cc1Br 22740491 KQRJAOFJYMMTOF-UHFFFAOYSA-N 483.318 5.535 0 40 JKAB CCN1CCc2c(sc(NC(=O)c3cc4ccccc4o3)c2-c2nc3ccccc3s2)C1 22905005 WXZGJPGKTHRYEP-UHFFFAOYSA-N 459.596 6.401 0 40 JKAB C[C@@H](NC(=S)Nc1ccc(F)cc1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182526 KRQZGHJZOROACS-UZUQRXQVSA-N 472.630 5.265 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606383 KIRFMCDOLLAQNF-FMSQDJPCSA-N 484.687 5.255 0 40 JKAB O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NCc1nc(-c2ccccc2)no1 24976923 DRUWBXJYMPKURN-UHFFFAOYSA-N 469.932 5.102 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)o1 24991918 YEVBWUPXKHZGCH-DYESRHJHSA-N 491.544 5.608 0 40 JKAB CC[C@H](NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl)c1ccc(C)cc1 30752444 NVIUFFAYBANPRQ-QHCPKHFHSA-N 456.995 5.639 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 30757707 XHDUDMPTNFDGRH-WXTAPIANSA-N 465.018 5.914 0 40 JKAB CCc1c(C)sc2c1c1nc(-c3ccncc3)nn1c(=O)n2Cc1ccc(Cl)cc1Cl 31818222 HMPNCSVARWUXPM-UHFFFAOYSA-N 470.385 5.394 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 32126992 DKQVEUZEFCGRLH-UHFFFAOYSA-N 471.296 6.360 0 40 JKAB CCc1ccc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Sc2ccc(C)cc2)cc1 32622466 SJTYMAZTLQOUGH-UHFFFAOYSA-N 485.678 7.352 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccc(C)o3)c2)c(Cl)c1 33265019 IXFOFLNNQAJBRV-UHFFFAOYSA-N 495.004 5.396 0 40 JKAB O=C(c1cccnc1)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 35374566 MZVZHDUUHPBUDG-VRIJDZSUSA-N 496.419 5.207 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNc3ccc(Oc4ccccc4)cc3)cc12 35533907 RQTJPNNHQDEGTP-UHFFFAOYSA-N 456.933 6.080 0 40 JKAB CC(C)N(CC[C@@H](c1ccccc1)c1cc(Br)ccc1OCc1ccccc1)C(C)C 39351521 UCYJWCSOSZIQLQ-SANMLTNESA-N 480.490 7.669 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CCN(Cc2cccc(Cl)c2)CC1 39760821 XRDLJWVDBDVFTL-UHFFFAOYSA-N 454.014 5.207 0 40 JKAB O=c1cc(-c2ccc(Cl)cc2)nc2n(Cc3cccc(C(F)(F)F)c3)c3ccccc3n12 40484675 FBZQBDHJCKTEHN-UHFFFAOYSA-N 453.851 6.037 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)c1 40549324 ZVFRZXBBNKHPHA-UHFFFAOYSA-N 486.915 5.995 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)Nc3nc(C)c(C(=O)OCC(C)C)s3)no2)cc1 46086827 GBBIOMLPBPVUPS-UHFFFAOYSA-N 457.552 5.351 0 40 JKAB Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc(Sc4ccncc4)cc3)c2c1C 58300012 JDVUSTOSFFULEL-UHFFFAOYSA-N 464.616 5.479 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)NCc1ccc(F)cc1Cl 67216534 OXACDCYNCPOOHM-UHFFFAOYSA-N 494.400 5.302 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccsc2c1=O 67689978 WNMANDUVRJAYMF-UHFFFAOYSA-N 475.945 5.517 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccsc3)=NN2S(C)(=O)=O)cc1 69374901 UNCBXECCLFCEDH-HSZRJFAPSA-N 462.600 5.020 0 40 JKAB C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O 73413521 CYHOTEDWAOHQLA-HCJSCJCOSA-N 456.711 7.234 0 40 JKAB biogenic Cc1cccc(NC(=O)c2c(NCc3ccco3)sc(C(=O)c3ccc(Cl)cc3)c2N)c1C 89688754 HLBTWUIMLAGZIW-UHFFFAOYSA-N 479.989 6.289 0 40 JKAB O=C(O)c1ccccc1C(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 96401656 HFGXQPZPILEJNV-PKODMZNJSA-N 472.491 6.100 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@]24OC(=O)[C@@]5(CC[C@@H](C)[C@H](C)[C@H]52)CC[C@]43C)C1(C)C 100145143 NCXOPROPMCEOMN-NOAGMNDJSA-N 496.732 7.111 0 40 JKAB biogenic CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)C1 100958899 LOHRDCRJSVCIAF-ZYLNGJIFSA-N 489.085 5.297 0 40 JKAB CC1(C)CC2=Nc3nn(-c4ccccc4)c(O)c3[C@@H](c3ccc(Br)cc3)C2=C(O)C1 101071528 HKAVCYDERWECLQ-IBGZPJMESA-N 464.363 6.191 0 40 JKAB CCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1cc(OC)c(OC)c(OC)c1 102969853 UYEZHFYOLIFFRN-HHHXNRCGSA-N 492.616 6.695 0 40 JKAB c1ccc(C(=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)c2ccccc2)cc1 104331069 DYMPFHZVTXTPOQ-UHFFFAOYSA-N 484.642 10.028 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2)C(=O)Nc1ncccn1 104844142 GSQIVCQVYYSMMU-DOMQTXCISA-N 482.515 5.225 0 40 JKAB CC(C)(C)c1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc(C(C)(C)C)c1O 106733225 AWZMXRLKXWWJQH-JAIQZWGSSA-N 476.013 7.016 0 40 JKAB O=C(COc1ccc(CNc2ccc(Br)cc2)cc1Br)Nc1ccccc1 107704992 OLHBQBHQXOJPRO-UHFFFAOYSA-N 490.195 5.841 0 40 JKAB CCN(CC)c1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1S(=O)(=O)Nc1ccccc1OC 108886767 MJQAJGZBMKPXHA-SLFFLAALSA-N 485.650 5.107 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 108897408 BSUDOZZKUSJKRF-PYWIUJKZSA-N 481.445 5.278 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)ccc1Cl 108926115 BVABTOVVJFTNMX-UHFFFAOYSA-N 454.309 6.093 0 40 JKAB O=C(CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccccc1)Nc1ccccc1OC(F)(F)F 215749866 QCGRJPMMTIHXPA-QGOAFFKASA-N 487.459 5.294 0 40 JKAB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@H](CC)C(=O)O)C2=O)cc1OC 222167447 OLYLREVYMHJZEN-OMNXMRDDSA-N 479.664 5.887 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)N21 222715673 QDKADQGGDWOSRE-PUCZYUMASA-N 453.951 5.673 0 40 JKAB Cc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1C 222730856 SXZZYTKKSNLQPS-UHFFFAOYSA-N 492.519 5.165 0 40 JKAB COc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 223028008 HZYFRFMXRFRKDK-MRXNPFEDSA-N 497.488 5.567 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccc2c(c1)CCCC2 223043948 ZZGKTYXLYDCDQB-AREMUKBSSA-N 462.615 5.272 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCc1ccc(OC)cc1 223124045 SZDWPXZTCZTEIN-AREMUKBSSA-N 479.020 5.057 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 223656628 DNPAHFVNCWBPRI-AMGIVPHBSA-N 492.660 5.863 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223828932 UGUJMJFZDYBKSS-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 223853252 OQPUKKVUIJPULC-QFIPXVFZSA-N 479.448 5.713 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 223928298 LBAUTXPFKFBUKC-NRFANRHFSA-N 469.840 5.913 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(C)cc1 224200183 DTWMPEBFURRVPM-SANMLTNESA-N 495.088 5.907 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 224440464 BIVMWSLYNFRRMV-NRFANRHFSA-N 483.461 5.179 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224446813 FZZSJSONXLMRPV-MHZLTWQESA-N 474.620 5.540 0 40 JKAB CC(C)(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1 224491490 RKRLIIRBCQOBCP-VQTJNVASSA-N 455.425 5.578 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)cc2)S(C)(=O)=O)c1 224659423 PBNHSQSHMTVEIR-UHFFFAOYSA-N 499.636 5.508 0 40 JKAB Cc1ccc(N(CC(=O)NC(C)(C)Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 224734200 DQSMGBAYYVLXCM-UHFFFAOYSA-N 485.049 5.290 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 224737737 NMYVQBDXZZSPEU-RUZDIDTESA-N 481.061 5.597 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 224814171 HCJVZPJFOSWNOG-INIZCTEOSA-N 453.435 5.170 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224909378 DOMULIJZJAETRQ-QFIPXVFZSA-N 465.421 5.124 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 225048814 FHLLCYNEUKZTSD-ROUUACIJSA-N 481.489 5.867 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225073922 VVCPHBCTKPDJRJ-OAQYLSRUSA-N 451.007 5.046 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225167476 LCDTYYCSGSUNFN-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 225262675 LCCWWBPBLWRMBS-SANMLTNESA-N 495.088 5.989 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc3ccccc3c2Br)[C@@H](C)C(=O)NC(C)C)cc1 225529505 MXJZJJYFHBXXAG-IBGZPJMESA-N 497.433 5.231 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 225615239 QFTQQCUFIWYZIW-IERDGZPVSA-N 467.462 5.808 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 225668019 UTDWHMGZJNTLRD-LAUBAEHRSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 225696110 PJCVNZWXBCBVNF-YCRPNKLZSA-N 485.839 5.748 0 40 JKAB CC(C)(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c1 225702705 YNFJKSFADFTWNH-RRPNLBNLSA-N 497.668 5.793 0 40 JKAB CC(C)c1ccc(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225807317 CHEXPUDRNSXRJJ-UHFFFAOYSA-N 472.698 7.258 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)ccc1Cl 250436295 WVNTWKWDEUVFCF-YTNBGDRUSA-N 486.999 6.675 0 40 JKAB O=C(c1cc(O)nc(-c2ccccc2)n1)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257211203 BXWWJEPLNVPFPJ-OAQYLSRUSA-N 460.921 5.059 0 40 JKAB Cc1ccc(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)cc1NCc1ccccn1 257276397 NTNNUNQGEAKHQQ-UHFFFAOYSA-N 450.586 5.645 0 40 JKAB Cc1cc(C)n(-c2cccc(C(=O)N3CCC(c4nccnc4Oc4ccc(F)cc4)CC3)c2)n1 257342388 ZOJBPWAZMHVCDH-UHFFFAOYSA-N 471.536 5.230 0 40 JKAB O=C1CS[C@H](c2ccc(OCc3ccc(Cl)cc3Cl)cc2)N1c1ccc(Cl)cc1 408560276 YKTHEXKZTGIQPF-JOCHJYFZSA-N 464.801 7.004 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)ccc1OCc1ccccc1 408586471 NCOBGIQCYANCHL-UHFFFAOYSA-N 450.254 6.299 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2ccc(Br)cc2)c1 408599408 GZWZDUIZNWUUJI-UHFFFAOYSA-N 455.377 5.741 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc5ccccc45)C3)cc2)c1C 408647264 WUCPPMFDNJMDDC-QFIPXVFZSA-N 450.538 6.241 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccc(C)c(C)c5)cc4)c3)C(=O)[C@H]2C1 408687731 VIJCDKWYXYFSSK-SXOMAYOGSA-N 480.564 6.194 0 40 JKAB O=C(Nc1ccc(F)cc1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1 408696167 XCVXLATZYSJQRT-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(Br)cc2)c1C 408699462 UIPMVVRJSMWMNI-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB CCCCSc1nc2ccc(NC(=O)c3ccccc3C(=O)NCc3ccccc3)cc2s1 408748219 AHLNBINLKUENMJ-UHFFFAOYSA-N 475.639 6.371 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4cccc(C)c4)c(OC)c3)S2)cc1 408789206 KPOWKUQIFSJDEO-KLKBWYFJSA-N 495.044 6.398 0 40 JKAB COc1cc(OC)c(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)cc1Br 408805218 JQWIHKQYMLXIER-UHFFFAOYSA-N 468.780 5.191 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)cc1 408982159 IQHYUZQVAYHAFN-RTBURBONSA-N 479.627 5.269 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2c(C)cccc2C)=N[C@@H]1c1ccccc1 408988098 GWHUQQROHYHDIK-AREMUKBSSA-N 499.636 5.650 0 40 JKAB O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 409000192 DZFCWBGUYRFWJK-NDEPHWFRSA-N 462.549 6.056 0 40 JKAB CCCCOc1ccc(C2=N/C(=C/c3ccccc3OCc3ccc(Cl)cc3)C(=O)O2)cc1 409003189 FFPSAGFNINOTIF-JJIBRWJFSA-N 461.945 6.442 0 40 JKAB O=C(Nc1ccccc1Br)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409063768 MXSRYMNHVLEFFN-UHFFFAOYSA-N 463.375 5.607 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)n2CC(C)C)ccc1Br 409102372 ZBFMITPLINQXOK-UHFFFAOYSA-N 459.413 5.403 0 40 JKAB Cc1ccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2Cl)c(C)c1 409110991 AMLYRTZRCCVVCQ-UHFFFAOYSA-N 455.212 8.108 0 40 JKAB CCOc1cc(CNc2cc(C)ccc2C)cc(Cl)c1OCc1ccc(Br)cc1 409121739 VXZACEPTBAEIHA-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CCc4ccccc4)C3=O)o2)cc1 409211714 NZUQRWAJUMYOPO-HKOYGPOVSA-N 475.566 6.183 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O)Nc1cccc(F)c1 409235205 BKSQLMHYMIHSDP-LPYMAVHISA-N 462.502 5.080 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 409242653 SBEUDGDNBXBXEJ-GOSISDBHSA-N 456.995 5.259 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1-c1ccc(C)cc1 409340786 BAAGPJHCAFQXCU-UHFFFAOYSA-N 473.440 5.890 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2C)cc1C 409341019 BZOOBUFRDAEHTM-UHFFFAOYSA-N 498.737 5.894 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 409346799 PNVMSAVOWSZIIJ-UHFFFAOYSA-N 463.386 5.674 0 40 JKAB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409365361 ZUEKXWCUCOSYEF-UHFFFAOYSA-N 471.410 5.425 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2C)c(C)c1 409408339 BVOTWJDGJMCDMG-UHFFFAOYSA-N 460.665 5.208 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)c(Cl)c3N2)cc1 675216 JVAMHQLNJPHCHN-ZWKOTPCHSA-N 478.902 5.178 0 40 JKAB CCN(C(=O)c1c(C)nn(-c2ccccc2)c1Cl)c1nc(-c2cc(OC)ccc2OC)cs1 881016 QULHVSITIXMNPJ-UHFFFAOYSA-N 482.993 5.642 0 40 JKAB CCOC1=C(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)N(C)C(=O)N[C@@H]1c1ccccc1 941815 UDRGPKDTFTVKML-HHHXNRCGSA-N 482.536 5.483 0 40 JKAB biogenic Cc1cc(C)c(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c(C)c1 982624 KKGUYCBMKKTDQK-UHFFFAOYSA-N 450.604 5.447 0 40 JKAB Cc1ccc(C)c(C(=O)COC(=O)c2ccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc2)c1 990631 QTWPDXJAXDLOGB-UHFFFAOYSA-N 482.319 5.451 0 40 JKAB Cc1cccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2ccccc2Cl)c1 1328502 OHEKXVUUKAYMDJ-UHFFFAOYSA-N 481.984 5.711 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)c1 1339507 HGZKQMFVIOSPPE-UHFFFAOYSA-N 477.615 5.029 0 40 JKAB COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1cc2cc3cccc(C)c3nc2s1 1364146 KWFKYJHJKXGMIU-UHFFFAOYSA-N 473.598 5.472 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3F)c(=O)[nH]c2c1 1371346 LROCZQBPJKOQEL-UHFFFAOYSA-N 473.504 5.247 0 40 JKAB Cc1cc(Cl)cc(C)c1OCCOCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1829894 DEUYOADNDHFSTK-UHFFFAOYSA-N 483.395 6.083 0 40 JKAB Cc1c(C)c2ccc(OC(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)c(C)c2oc1=O 2093717 TYVFPZCVXVUMMH-XMMPIXPASA-N 471.509 5.291 0 40 JKAB biogenic CCOC(=O)[C@H](Sc1nc2c(c(=O)[nH]1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2)c1ccccc1 2117694 RESGVPIUXWHMPI-VAVYLYDRSA-N 488.653 6.228 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOc1ccccc1Br 2198592 XXBUFODOQMHKDU-UHFFFAOYSA-N 455.739 5.558 0 40 JKAB CCCCc1ccc(-n2c(N)c(C(=O)NCc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 2256065 GPPROJIWFFTPPJ-UHFFFAOYSA-N 484.003 6.082 0 40 JKAB COc1ccc(/C=C/C(=O)N2c3ccc(C)cc3[C@](C)(c3ccc(Cl)cc3)CC2(C)C)cc1OC 2260519 NQXVHHYLWGKQDO-NYCXUSNDSA-N 490.043 7.200 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)C(c4ccccc4)c4ccccc4)ccc3o2)cc1Cl 2312738 HLWKKNYKHFAWKC-UHFFFAOYSA-N 452.941 7.227 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1ccc(Cl)cc1 2318790 GETUDPAAJNDKGX-UHFFFAOYSA-N 487.180 7.954 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2ccccc2F)cc1 2350510 SNQSBHMUXXJQFX-UHFFFAOYSA-N 466.513 5.260 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1ccc(C(C)C)cc1 2424215 ZUJRCKIVTHMZDG-HSZRJFAPSA-N 498.417 6.039 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccncc2)cc1 2444605 CEIQYNSPNYNSLK-UHFFFAOYSA-N 486.384 5.376 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)Nc1ccc(F)cc1F 2635969 HJKUIRWKEOIHRX-UHFFFAOYSA-N 483.565 5.004 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)c[nH]c1S[C@H](C)C(=O)NCc1ccccc1 2647762 OEBOOCWRIZBUMO-OAHLLOKOSA-N 487.419 5.418 0 40 JKAB CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccc(F)cc3c2=O)cc1 2688910 NGDPKCXECKMXJB-UHFFFAOYSA-N 478.907 5.062 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3ccccc3F)nc3c(oc4ccccc43)c2=O)cc1 2713463 RPUHFSMFRKBDLX-UHFFFAOYSA-N 489.528 5.070 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4Cl)cc3N2)cc1 3011564 PZOFPZSOJZPNDW-IEBWSBKVSA-N 464.875 5.135 0 40 JKAB O=C(NCCc1ccc(Cl)cc1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1 3051996 KKBKZLBXWNGIPL-UHFFFAOYSA-N 484.408 5.387 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3Cl)oc2N2CCCCC2)cc1 3158724 ALKPUVREXSGINV-UHFFFAOYSA-N 451.375 5.780 0 40 JKAB O=C(Nc1ccccc1Sc1ncnc2sc3c(c12)CCCC3)c1cccc2ccccc12 3192557 PRCPTXRLJUOHLT-UHFFFAOYSA-N 467.619 7.127 0 40 JKAB O=C(CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)Nc1ccccc1 3267622 PQAQGLVMWVFVLA-UHFFFAOYSA-N 469.591 5.845 0 40 JKAB O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)ccc1Cl 3273160 XOROSUTXJXIDKX-UHFFFAOYSA-N 469.868 5.453 0 40 JKAB Cc1ccc(C)c(Oc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)c1 3283985 NRYXSDYYMRIGPA-UHFFFAOYSA-N 453.032 7.535 0 40 JKAB C[C@H](OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C(=O)N1CCCc2ccccc21 3302206 HNHXHRPUCIAGCS-INIZCTEOSA-N 476.985 6.141 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(-c3ccco3)n2Cc2ccccc2)c2ccccc2)c1 3308066 GIHVWAGOXMEWAZ-AREMUKBSSA-N 494.620 6.675 0 40 JKAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 3362379 FVMHIHMTHPRLKK-PMERELPUSA-N 479.576 5.616 0 40 JKAB FC(F)Sc1ccc(NC(=S)NNC(=S)Nc2ccc(Cl)cc2Cl)cc1 3370510 HPWQQFMWWROPOU-UHFFFAOYSA-N 453.392 5.496 0 40 JKAB C[C@@H](Sc1nnc(C2CCCCC2)n1N)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3460050 LXRBDGFVTSKRBS-LLVKDONJSA-N 497.477 5.589 0 40 JKAB CCOc1ccc2cc([C@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1 4111233 HSHCLHHOHWUVPX-JOCHJYFZSA-N 481.961 5.420 0 40 JKAB aggregator CCCC(=O)Nc1ccc2nc(SCC(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2c1 5946071 VBGOCZBPHPXCEZ-UHFFFAOYSA-N 489.066 5.129 0 40 JKAB COC(=O)c1cc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc(C(=O)OC)c1 6154192 MLQCYXNXLGWXNT-UHFFFAOYSA-N 453.907 5.329 0 40 JKAB O=C(C[C@@H](Sc1ccc(Cl)cc1)c1ccccc1)c1ccc(I)cc1 8445441 RMYGGZDKKIRAQL-OAQYLSRUSA-N 478.782 7.051 0 40 JKAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810152 ZMOYNQAPWUSENX-INIZCTEOSA-N 460.958 5.031 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(CC)ccc4o3)c(O)c2)c1 8833352 IZRBSFGWDDMIGC-UHFFFAOYSA-N 489.597 6.069 0 40 JKAB CSCC[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Cc1ccccc1 8985825 WVPWMERKWQGJOX-HSZRJFAPSA-N 497.458 5.530 0 40 JKAB O=C(NCCSCc1ccccc1Cl)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 8993740 MPGVJKXWZFMCQP-UHFFFAOYSA-N 493.116 6.458 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)s2)cc1 9062292 CNZAGLADIRIALS-UHFFFAOYSA-N 499.379 6.025 0 40 JKAB COc1cccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2cccc(Cl)c2)c1 9210866 KNBVRMYMBPORLQ-UHFFFAOYSA-N 475.979 7.788 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1Cc1ccc(F)cc1Cl 9233265 MLNIDLKFUOHTAT-BHGWPJFGSA-N 494.950 6.858 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(CSc4ccc5c(c4)CCC5)[nH]c(=O)c3c2C)c(C)c1 9245821 ZXDQJJMNKMAYKM-UHFFFAOYSA-N 475.639 5.943 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 9365456 GSUXSVWJMYKQTE-UHFFFAOYSA-N 467.403 5.445 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3N2)cc1OC 9435740 LNXXLTNVMKEHLI-VQIMIIECSA-N 480.874 5.466 0 40 JKAB CCc1ccc(C2=NN(c3ccccc3)[C@]3(CC2)SC(C(C)=O)=NN3c2ccccc2)cc1 9435973 RJUWFOLXKHOIOT-MHZLTWQESA-N 454.599 6.063 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(/C=C/c3ccccn3)c2)ccc1OCC(=O)N1CCCCC1 9493977 JFRAMHUWPZJNST-WYMLVPIESA-N 485.584 5.294 0 40 JKAB COc1cccc(-n2c(=O)c3ccccc3n3c(S[C@H](C)C(=O)c4cc(C)c(C)cc4C)nnc23)c1 9495303 JUVOEOJDXZIBDR-LJQANCHMSA-N 498.608 5.331 0 40 JKAB Cc1nc(SCC(=O)N2CCC(c3nc4ccccc4o3)CC2)c2c(C)c(C)sc2n1 9497975 UTIFEXPIGJFZAU-UHFFFAOYSA-N 452.605 5.256 0 40 JKAB Cc1ccc(-n2cc(-c3ccc4c(c3)OCO4)nc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 9529485 BEBQXLPJRNJKDG-UHFFFAOYSA-N 471.582 5.924 0 40 JKAB C[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)C(=O)N(C)c1ccccc1 9570727 WPILVOYVVYSYPI-SFHVURJKSA-N 463.006 5.655 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12 9581988 PMFYHLIKQGQDDH-WTYVLRPYSA-N 451.570 5.241 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1cccc(F)c1)Nc1ccc(Cl)c(Cl)c1 9599170 WOJSIENMPNBXIL-UHFFFAOYSA-N 464.393 6.366 0 40 JKAB CCn1c(S[C@H](C)c2nc3ccccc3s2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 9633677 ABVGJHNMLNGDKW-MRXNPFEDSA-N 499.687 5.213 0 40 JKAB CC(C)[C@@H](C)NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1 9661974 NTQBLANANFRJQK-QGZVFWFLSA-N 487.467 5.203 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(OC)c(OC)c2)cc1 9679284 ZBNDBVRXCUNUBP-HHHXNRCGSA-N 497.551 5.329 0 40 JKAB Ic1cccc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)c1 9968623 RRLLELKURLSDHR-VWLOTQADSA-N 489.356 6.724 0 40 JKAB COCCn1c(S[C@@H](C(=O)Nc2ccccc2)c2ccccc2)nc2cc(Cl)ccc2c1=O 11322022 GQFXWNCULWYQJT-JOCHJYFZSA-N 479.989 5.168 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 11666895 GJMFZDOSZNWRIV-UHFFFAOYSA-N 493.610 5.009 0 40 JKAB O=C(O)c1cc(/C=C/c2ccc(-c3c(Cl)cccc3Cl)o2)nc2ccc(Br)cc12 11692874 BIDPMVLWUZEYRE-AATRIKPKSA-N 489.152 7.433 0 40 JKAB O=C(/C=C/c1ccco1)N(Cc1ccc(-c2cc(Cl)ccc2Cl)o1)[C@H]1CCS(=O)(=O)C1 11914987 FQSKNTLRLPIURQ-WHWKNOJMSA-N 480.369 5.076 0 40 JKAB O=c1c2c(nc(SCc3cccc(Cl)c3)n1-c1ccc(OC(F)(F)F)cc1)CCS2 12140613 YPUMFKWSZYBIRP-UHFFFAOYSA-N 470.925 5.725 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1cccc(Cl)c1 12375517 DULSIHWLICSHCI-HSZRJFAPSA-N 455.366 5.473 0 40 JKAB CN(CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)S(=O)(=O)c1ccc(F)cc1 12414088 VJJNXRJMEUHWLZ-QFIPXVFZSA-N 467.484 5.675 0 40 JKAB COc1ccc(CCNc2cc(C)nc3c(-c4ccccc4)c(C(F)(F)F)nn23)cc1OC 12421718 GTNKOXSJBNRSCG-UHFFFAOYSA-N 456.468 5.395 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12 12475003 VAEGCLNEBCYUNN-PMERELPUSA-N 497.614 6.069 0 40 JKAB CC[C@H](C)c1ccc(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12483525 UOMJCRYYBPFNCO-ZTOMLWHTSA-N 488.697 7.028 0 40 JKAB Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)c3c(C)[nH]c4ccccc34)n2)cc1C 12528994 IGCIDXUBRQZGOK-UHFFFAOYSA-N 451.595 6.921 0 40 JKAB C[C@H](NC1CCN(Cc2ccc(Cl)cc2)CC1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 12748869 BJTDWZWGNMCPGP-HNNXBMFYSA-N 485.078 5.682 0 40 JKAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCC[C@@H]1Cc1ccccc1 12756519 SHEFKNCRGXRVEV-GHTZIAJQSA-N 489.666 5.507 0 40 JKAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N1c2ccccc2SC[C@H]1c1ccccc1 12768151 BUTPBLHSACUMST-MJGOQNOKSA-N 484.672 5.101 0 40 JKAB CCOC(=O)c1oc2ccccc2c1COC(=O)C[C@@](O)(c1nc2ccccc2s1)C(F)(F)F 12790827 LUBYXCZUSILZEZ-JOCHJYFZSA-N 493.459 5.103 0 40 JKAB COc1ccc(-c2nc(COC(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)co2)cc1 12814766 QCJXPWPVNUONBU-XMMPIXPASA-N 490.943 5.608 0 40 JKAB Cc1c(CSc2nc3ccccc3c(=O)n2CCCOC(C)C)noc1-c1ccc(F)cc1 12868033 HYBRPNKBADIMQI-UHFFFAOYSA-N 467.566 5.606 0 40 JKAB COC(=O)c1ccccc1Sc1cc(C[S@@](=O)c2ccc(Cl)cc2)nc(-c2ccncc2)n1 12951194 HVDRSXOCRHPNCL-XIFFEERXSA-N 496.013 5.438 0 40 JKAB COc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc(OC)c1Br 12988808 IMDCKHSLNLPPNB-ZDUSSCGKSA-N 461.381 5.096 0 40 JKAB Cc1ccc(OC(=O)c2cc(Br)c(Br)s2)c(Br)c1 13098401 PAKRCUNOXYPFEJ-UHFFFAOYSA-N 454.965 5.563 0 40 JKAB Brc1ccc(-c2nnc(CSc3nc(C4CC4)n(-c4ccccc4)n3)o2)cc1 13114537 QBPBHWOXCSDAIK-UHFFFAOYSA-N 454.353 5.250 0 40 JKAB COc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cccs2)c1 13497273 SVFIOSXGGGCEKK-DEOSSOPVSA-N 498.670 5.659 0 40 JKAB CCOc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)o1 13497632 ZEXQYDSMFJZBDX-RUZDIDTESA-N 466.603 5.424 0 40 JKAB Cc1ccc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 13498548 JYIBESLALBFOBE-HHHXNRCGSA-N 484.648 5.403 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499489 SZQBTQOXJATZKU-HHHXNRCGSA-N 496.615 5.316 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500326 OAIBUNQSOWPJLF-MHZLTWQESA-N 484.648 5.646 0 40 JKAB Cc1nn2c(Nc3cc(Cl)cc(Cl)c3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 13557278 UDBFQQPOJDEKSK-UHFFFAOYSA-N 459.808 7.706 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2ccc(C)c(Cl)c2)cc1)S(=O)(=O)c1ccc(C)cc1 13585324 AFTPBBKOFIFJMZ-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB Clc1ccc2c(c1)[C@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@@H](c1ccc(Cl)c(Cl)c1)O2 13770658 PBUCFQKPLZNYCU-AUSIDOKSSA-N 473.743 6.618 0 40 JKAB C[C@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1C 13870567 ABTDDAZSJBFVNL-NSHDSACASA-N 471.797 5.646 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1nc(-c2ccc(Br)cc2)cs1 13942797 KLQAIADKKLJEEX-UHFFFAOYSA-N 468.170 5.596 0 40 JKAB CCCOc1ccc([C@H]2C(C(=O)OCC)=C(c3ccccc3)Nc3nc4ccccc4n32)cc1 13957738 GZRSZMMLVTXFIW-SANMLTNESA-N 453.542 5.814 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)c(F)c1F 14272686 KDSCAHIPWWLKHQ-UHFFFAOYSA-N 466.394 5.391 0 40 JKAB Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(OCc2ccccc2)cc1 14274156 QLWXJILYBRYHHA-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc(-c2nc3ccccc3o2)c1O 14275111 JSLNVUOVPLVTGZ-UHFFFAOYSA-N 479.561 6.303 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1cccc(Br)c1 14275357 NDBMWPGYRFBNNN-UHFFFAOYSA-N 482.428 6.161 0 40 JKAB O=C(CCC(=O)N1CCC(c2nc3ccccc3s2)CC1)c1ccc(Br)cc1 15620232 YZRFFMXQNRRIBE-UHFFFAOYSA-N 457.393 5.428 0 40 JKAB COc1cccc(NC(=O)COc2ccc(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)cc2)c1 15980334 CCPVJVLDFNJXCI-CBKZDSQWSA-N 462.590 5.047 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1 16284539 BSYCRGHEKBCKBD-UHFFFAOYSA-N 467.554 5.018 0 40 JKAB Cc1ccc(CNC(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)NCc3ccc(C)cc3)c2)cc1 16292398 JYYZUZPZQPWVSF-UHFFFAOYSA-N 486.660 5.772 0 40 JKAB O=C(CSc1ccc(Sc2ccc(SCC(=O)c3ccccc3)cc2)cc1)c1ccccc1 16476588 VPPRAPZPPQFBPB-UHFFFAOYSA-N 486.683 7.788 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4cccc(C)c4)ccc3o2)cc1 16691963 NVGUSTRPBKLPIQ-UHFFFAOYSA-N 461.543 5.094 0 40 JKAB CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n3n2)cc1 16729613 QXVLLWVEPLHWIZ-NDENLUEZSA-N 484.364 5.331 0 40 JKAB CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CNCc3ccc(OCc4ccccc4)cc3)CCC[C@]21C 16949691 YOOHGKDQFVKYOV-CKOYEXALSA-N 481.724 8.189 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(Cl)cc2)n2nc(-c3cccc(C)c3)nc2N1 17135534 AEIATIASIRQECP-JOCHJYFZSA-N 456.937 5.230 0 40 JKAB CCc1ccccc1-n1c(SCc2csc(-c3cccs3)n2)nnc1N1CCOCC1 17956633 GPCCDIUORLTTQH-UHFFFAOYSA-N 469.661 5.144 0 40 JKAB COc1ccc(OC)c(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)c1 19856105 IMBGMPHNHWZUQV-UHFFFAOYSA-N 496.629 5.278 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(F)cc2)sc2c1CCN(Cc1ccccc1)C2 19902683 SMXICGUVMMBMCX-JLHYYAGUSA-N 464.562 5.274 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 20105627 QVFVCSRONBPBLG-JOCHJYFZSA-N 493.412 5.899 0 40 JKAB COc1ccc(Br)cc1C(=O)N[C@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20258451 XQRPYJYNRMISDX-HXUWFJFHSA-N 498.764 5.681 0 40 JKAB CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccc(CC)cc23)CC1 20381411 NEVFFEWCPPSGIJ-UHFFFAOYSA-N 480.630 5.026 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccc(OC)cc1 20491963 UFBHYIANDDLVFS-JOCHJYFZSA-N 487.021 5.647 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cccc(OC)c2OC(F)F)c(OC)c1 21360453 DDWHAGUABLFKSQ-QFIPXVFZSA-N 456.445 5.085 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc(Cl)cc(Cl)c3OC)cc2s1 21595233 ZOCBMCJBDBSVEO-UHFFFAOYSA-N 483.402 5.087 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 22109851 ICNCLLXNPSKFIV-UHFFFAOYSA-N 481.391 5.126 0 40 JKAB Cc1ccc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 22512277 OSQRPNPXQJIZIF-QGZVFWFLSA-N 483.461 5.029 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=S)NC(=O)C(C)C)cc1 22535180 QXHWIOFSUUGVRG-UHFFFAOYSA-N 453.391 5.234 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4cc(C)ccc4C(C)C)cc3)nc2c1 22563160 ZLXSDLUXHDDNMM-FQEVSTJZSA-N 456.586 7.458 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4c(OC)cccc4OC)c3)nc2c1 22747717 VTOBAMVQHXDBJF-MRXNPFEDSA-N 489.597 6.152 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(Cc5ccccc5)CC4)cc3)sc2c1 22920247 RCGDJJTUYKGZJQ-UHFFFAOYSA-N 456.615 5.028 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)nnc1-c1ccc(Cl)cc1 23080935 MRHFMMLUKGCLSQ-UHFFFAOYSA-N 479.009 5.412 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccoc2CSC(F)F)c1 24749960 VANGSZJIVDOKHF-UHFFFAOYSA-N 496.557 5.212 0 40 JKAB C[C@@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1nnc(-c2ccccc2)o1 26053550 JBZCSSCULROSFK-QZTJIDSGSA-N 478.597 5.857 0 40 JKAB CC(C)(C)NC(=O)/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1 26964563 KMMXIRLAZISGIJ-XSFVSMFZSA-N 457.357 5.939 0 40 JKAB O=C(Cc1csc(-c2ccsc2)n1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 28251722 HTSFLVQAQITYFC-UHFFFAOYSA-N 454.598 5.480 0 40 JKAB C[C@H](NC[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21)c1ccccc1 28296586 CXYFXSXIQABKFG-QCDSWUKFSA-N 496.654 7.840 0 40 JKAB O=C(O)CCn1c2ccc(Br)cc2c2cc(Br)cc(Br)c21 28464465 ZHIOSIGZMDAITF-UHFFFAOYSA-N 475.962 5.557 0 40 JKAB COC(=O)c1ccc([C@H](C)Sc2nnc(-c3ccccc3OC)n2-c2ccc(Cl)cc2)o1 31843710 VVQUOJLHDXEMTP-AWEZNQCLSA-N 469.950 5.829 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)ccc3o2)cc1C 32116445 LJWVNSRBBURIGH-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(Br)cc1 33659415 PCLCZJZAIXIZHU-UHFFFAOYSA-N 454.707 6.128 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 35387141 VFWIUJOFMPREDU-OAQYLSRUSA-N 485.949 5.595 0 40 JKAB Brc1ccc(Nc2nc(-c3ccc(-c4ccc(Br)cc4)o3)cs2)cc1 35394446 UXWSMUCLRMEKKB-UHFFFAOYSA-N 476.193 7.339 0 40 JKAB C[C@H](NC(=O)[C@@H](C)Sc1nnc(Cc2cccs2)n1CCc1ccccc1)c1ccccc1 36805726 PURRDNOUAIBRMM-VQTJNVASSA-N 476.671 5.531 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1cc(Cl)ccc1Cl 57327572 KKIPMVZBCZWWCE-UHFFFAOYSA-N 457.342 5.001 0 40 JKAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)c1ccc(Br)cc1 59176457 OSRZPEFUMLVJKA-UHFFFAOYSA-N 460.397 5.231 0 40 JKAB Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)c3sc(-c4ccccc4)nc3C)cc2Cl)n1 62569295 MNFOUJKGRTVTSD-KRWDZBQOSA-N 494.020 6.037 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)Nc1cc(F)ccc1Cl 67207439 OJJFUCJPYHXWFT-UHFFFAOYSA-N 475.705 5.399 0 40 JKAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)c(Br)c3)no2)c(C)c1 67207661 RFUWOUWGPJBGEC-UHFFFAOYSA-N 469.314 5.362 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)cc1 67216409 JQPAAIIAQXKPAK-UHFFFAOYSA-N 477.655 6.137 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)cc1 67217791 WUWSGQZOSSJVDQ-UHFFFAOYSA-N 481.618 5.968 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2ccc(C)c(C)c2)n1 67294655 ZJEPMJVXXMETKM-PNHLSOANSA-N 462.347 6.000 0 40 JKAB COc1ccccc1OCCN1C(=O)[C@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21 68713372 WRHFOSWPQQYUGE-HKBQPEDESA-N 493.559 5.248 0 40 JKAB Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C[C@H](C1CCCC1)C2=O 87493317 YBSRSTCXXCFUCT-AREMUKBSSA-N 454.566 6.793 0 40 JKAB C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1cccs1 102253157 JUJWONNMXYHFAG-QPSCCSFWSA-N 464.081 6.694 0 40 JKAB c1ccc(/N=c2/ncc3nc(-c4ccccc4)c(-c4ccccc4)n(-c4ccccc4)c-3n2)cc1 104058132 IEDIWGYXCWASCB-GCUVURNUSA-N 451.533 6.334 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1Br 106682281 AWNRBTRIBHCIFU-YVLHZVERSA-N 452.757 5.738 0 40 JKAB COc1cc(Br)cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1O 106689123 FQUOXXMXZCZMDK-CHHVJCJISA-N 454.729 5.053 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2)S(C)(=O)=O)c1 113965589 XVNDGNMDPWUXBW-UHFFFAOYSA-N 450.604 5.645 0 40 JKAB COc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1 138522724 UYLKACCEENSIRW-UHFFFAOYSA-N 482.920 5.042 0 40 JKAB CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)cc1 139066131 CKUVOGBCVAVGQO-QFIPXVFZSA-N 486.568 5.193 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)c(OCC)c1 214394475 SJWOAGMHWYYLLH-DJKKODMXSA-N 452.359 6.027 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1OC 216416949 LKFVKQAEHXMNRX-ROUUACIJSA-N 464.587 5.314 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 222837256 BOPOVXZJJKMQKU-HSZRJFAPSA-N 473.375 5.061 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 223073461 IFTHAQSHKGNUCM-RTWAWAEBSA-N 490.398 5.252 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)C)cc1 223184790 YLPPFNXAMKOAIM-RTBURBONSA-N 489.454 5.283 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 223220562 DEUICSYDEJZZSH-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1C 223420685 IMIJWKLGQKVRHY-QHCPKHFHSA-N 464.631 5.301 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C(=O)NCc2ccccn2)c2ccccc2)cc1 223564879 CUVLACBKAKIETF-SSEXGKCCSA-N 493.607 5.109 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)C)ccc2Cl)c1 223767878 SVDRZASIECNXHY-UHFFFAOYSA-N 487.021 5.381 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3Cl)ccc2Cl)c1 223967279 ZCCPMKPUQGZTJO-UHFFFAOYSA-N 493.412 5.220 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)cc1 223982897 XVWUHCFULOBYBD-LOSJGSFVSA-N 459.619 5.524 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)(C)C 224123912 XZHMCGWPRJASJS-SFHVURJKSA-N 491.495 5.323 0 40 JKAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccc(Cl)cc1 224154910 ZBXWIJZRHIFOSY-UHFFFAOYSA-N 450.749 6.164 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(C)c1 224528146 KMVUTBFYADBJIS-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCN(Cc2ccc(Br)cc2)CC1 224547963 RGHIBSXUHUNHGW-UHFFFAOYSA-N 464.407 5.286 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)c1 224548317 UCKRKUQTVKLSGG-LOSJGSFVSA-N 485.565 5.534 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224631037 HAYYSDCGHSSEBL-NDEPHWFRSA-N 486.656 5.491 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)ccc1Cl 224663564 SNVKWQXBVVYFLW-QGZVFWFLSA-N 463.405 5.157 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 224671901 RTBKWYNHOODLSX-KRWDZBQOSA-N 451.007 5.293 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 224916741 PBZCBMXBBXTIEK-MHZLTWQESA-N 493.022 5.721 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1c(Cl)cccc1Cl 224928402 UURGEDYSSBQRGM-UHFFFAOYSA-N 491.396 6.078 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224956101 HPROVQOANOEZCG-NRFANRHFSA-N 468.663 5.103 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 224975254 JVFNQFUHWKEFKN-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)CN(c3cccc(Cl)c3)S(=O)(=O)c3ccccc3)s2)cc1 224999521 ZKHLHNWZRXLDFU-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 225245965 XNLCNSKSMTWOQL-XMMPIXPASA-N 491.459 5.937 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1C 225319323 QVVIXGQHDBGXNH-SANMLTNESA-N 480.649 5.256 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1 225332311 ISNRPKMZCPESTC-LJAQVGFWSA-N 486.656 5.547 0 40 JKAB O=C(CSCc1ccc(Cl)cc1F)Nc1ccccc1C(=O)NCCc1ccccc1 225425832 PDYBZZZBRSAERF-UHFFFAOYSA-N 456.970 5.324 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225485048 FWKHPRRHJFVFFN-BWKNWUBXSA-N 485.628 5.302 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 225505738 GEVMUNKUHHVMDJ-MUUNZHRXSA-N 474.620 5.623 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(F)c1)Nc1ccccc1 225533504 RCRNYINBXKQKAT-CLJLJLNGSA-N 485.588 5.013 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 225535979 SXHRBHDIVPLGCG-MRXNPFEDSA-N 453.435 5.169 0 40 JKAB O=C(C1CCN(Cc2ccc(Cl)cc2F)CC1)N(Cc1ccccc1)Cc1ccccc1 225574312 FBQHHXITZBILQI-UHFFFAOYSA-N 450.985 5.920 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 225625026 CBOYUKJEJUKHHN-GOSISDBHSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 225670604 NXFHSRYGLCQSEG-MBSDFSHPSA-N 495.516 6.506 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 225739107 UVDABASXNVGDGT-FDDCHVKYSA-N 479.448 5.711 0 40 JKAB C/C(Cl)=C\C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1 253531111 WLTCHRVAPMUZPR-HXTOZNHUSA-N 489.184 9.082 0 40 JKAB biogenic COc1cccc(Nc2ncccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2cnc4[nH]ccc4c2)C3)c1 257244545 ILVJNYNETBKHMD-GOTSBHOMSA-N 467.573 5.336 0 40 JKAB Cc1ccccc1CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccc(Cl)cc1)O2 257271395 MYDAMGJWPHPHST-LJAQVGFWSA-N 492.015 5.283 0 40 JKAB CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3[C@@H](CCCN3CC(=O)Nc3ccc(C(C)=O)cc3)O[C@@H]21 257292515 QLXJYWGXKQQMST-UDFVPUEDSA-N 492.616 5.008 0 40 JKAB Cn1cc(C(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCCCC3)C2)c2ccccc21 257305490 SQGJRVMCQPOCPS-GDLZYMKVSA-N 491.607 5.021 0 40 JKAB COc1cc(CN2CCC[C@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCCn1ccnc1 257339876 ZDOBYOYQYZWNRV-LJAQVGFWSA-N 493.648 5.119 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2ccccc2F)cc1 260834699 NWULLVFEWCFQKC-HXUWFJFHSA-N 480.605 5.086 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 408596107 PNQRUCHJSORHLL-UHFFFAOYSA-N 486.519 5.780 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 408616728 BJAABWIUQUYBQN-UHFFFAOYSA-N 480.586 5.029 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(C(=O)c3ccccc3Cl)[C@H](C)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408653830 PZIXATLGYRSPOY-DZJHOTPTSA-N 487.383 5.043 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2cccc(Cl)c2)cc1 408696286 ZGORDXRIDNWOLK-UHFFFAOYSA-N 480.955 6.941 0 40 JKAB Cc1ccccc1-n1nc(C(=O)OCC(=O)c2ccc(Br)cc2)nc1-c1ccccc1 408696536 CAQAOULICADDFD-UHFFFAOYSA-N 476.330 5.045 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 408698347 MQDJWOBNRCPJEQ-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccnc1)C(c1ccccc1)c1ccccc1 408736589 DAZRWNUJWBLBAW-HHHXNRCGSA-N 474.564 5.061 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)S1 408802270 YTGSQRFYQYICOA-UHFFFAOYSA-N 473.021 6.723 0 40 JKAB CC(C)COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)c2ccccc12 408809117 JZIDIZQJVYWDLQ-UQXNUMJUSA-N 499.700 7.929 0 40 JKAB COc1ccc([C@@H]2NC(SCc3ccccc3)=NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 408979415 QMDGHDYNNOCMST-VWLOTQADSA-N 473.598 5.550 0 40 JKAB Oc1nc(-c2ccc(OCc3ccc(F)cc3)c(Br)c2)nc2sc3c(c12)CCCCC3 408991668 QVYMUKOIXMINNM-UHFFFAOYSA-N 499.405 6.813 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccccc1F 409004310 ABHXCLWZPLLXDK-UQQQWYQISA-N 477.557 6.082 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 409005769 VOSUARBJGYTXHR-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2cccc(C)c2)c1 409100844 WWBYTPQVJPVCDX-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB COc1cc(CNc2ccccc2C)cc(I)c1OCc1ccc(F)cc1 409112354 FXKCLCWTYJLFEJ-UHFFFAOYSA-N 477.317 5.938 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(Cc3ccc(Cl)cc3Cl)c12 409137745 XKKXEULJBURLRK-YVNNLAQVSA-N 487.452 7.251 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1c1ccc(Cl)cc1 409171869 CMCRBSNTSCYOFV-FYJGNVAPSA-N 483.749 5.779 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 409175359 XVMRKMGCCTWDPM-FYJGNVAPSA-N 450.922 5.384 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)O[C@@H](C(=O)c2ccc(C)cc2)c2ccccc2)cc1 409180015 UIVSPRULGOGVSC-GDLZYMKVSA-N 466.533 6.364 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409180277 QNBFLOIVRGDTOX-ZNFGUCDKSA-N 482.693 6.955 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C2=O)cc1 409248227 GZAKWWHWHADHCM-WYMPLXKRSA-N 490.390 6.398 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(Cl)cc1 409361787 RIYXRKZHQFXIOX-UHFFFAOYSA-N 466.994 5.723 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccccc2O)c(C)c1 409412268 DCGCDKKERXPCDN-UHFFFAOYSA-N 498.530 6.006 0 40 JKAB Cc1cc(OC[C@]2(O)CCCN(Cc3cccc(OCCCn4ccnc4C)c3)C2)cc(C)c1Cl 585272997 MIGOBGFLCIKMED-NDEPHWFRSA-N 498.067 5.337 0 40 JKAB COc1cc2c(cc1OC(C)C)[C@@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C(C)=O)cc1)C(=O)C2 642880831 GMUOKIPNJAQEQC-MUUNZHRXSA-N 493.003 5.797 0 40 JKAB CN1CCCCCCCCO[C@@H]2CN(C(=O)CCC3CCCC3)C[C@H]2Oc2ccccc2C1=O 643582129 LVIBQPGQMVTSKT-CLJLJLNGSA-N 470.654 5.058 0 40 JKAB Nc1c(C(=O)Nc2ccccc2I)sc2nc3c(cc12)CCCCCC3 691619 RRFSTYKYPGNTPY-UHFFFAOYSA-N 477.371 5.394 0 40 JKAB COc1cc([C@@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)cc(Br)c1OC 709696 VKFHFHGJICJWII-AWEZNQCLSA-N 491.179 5.856 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)cc3n2)cc1 848995 KGVCLEFRRVLJIM-UHFFFAOYSA-N 479.323 6.248 0 40 JKAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 903528 NGVSOWAPUDYJBM-UHFFFAOYSA-N 484.931 5.588 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1 960011 NXTKFRVMQAHRTB-UHFFFAOYSA-N 495.966 5.566 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3Cl)C2)cc1OC 1305332 JZACNDGNGGNJBG-QGZVFWFLSA-N 489.753 5.704 0 40 JKAB CCc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 1336171 AIVHPDPSXCPANT-SANMLTNESA-N 461.631 5.471 0 40 JKAB COc1ccc(CCN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)c2cccc(C)c2)cc1OC 1366438 YGKZHHOXBXOTSC-UHFFFAOYSA-N 484.596 5.356 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)n1ccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1 1390025 YGKQTWVQKNBKON-UHFFFAOYSA-N 477.344 5.812 0 40 JKAB CCOC(=O)[C@@H](Cc1c(F)cccc1Cl)c1ccnc2c(-c3ccc(Cl)cc3)cnn12 1405604 INWVFZRLLMCXOO-KRWDZBQOSA-N 458.320 5.732 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 1443201 UWZXOAIWJWFTQJ-UHFFFAOYSA-N 489.910 5.732 0 40 JKAB CCc1ccc2c(c1)CCCN2C(=O)Nc1ccc(NC(=O)N2CCCc3cc(CC)ccc32)cc1 1458717 YJWOVPCDJWEBRO-UHFFFAOYSA-N 482.628 6.781 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2)sc2c1CCCC2 1783139 COBTZUCDZJNIIA-UHFFFAOYSA-N 481.039 5.129 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1ncnc2sc(C)c(C)c12 2083460 UVQZSDQWARNFLK-UHFFFAOYSA-N 483.640 5.944 0 40 JKAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccccc4)CC(=O)N32)cc1 2092060 LVNJRJQAJDEZLU-FIBWVYCGSA-N 477.608 5.219 0 40 JKAB biogenic Cc1c(CC(=O)NCC2CCC(C(=O)O)CC2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 2125357 MZOFHMDQTFOWGC-UHFFFAOYSA-N 491.515 5.203 0 40 JKAB biogenic Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1 2128670 SMRYNEQPMQYIPB-UHFFFAOYSA-N 482.531 5.916 0 40 JKAB CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 2147719 DDMWXAQSAJWVAS-VWLOTQADSA-N 485.536 5.303 0 40 JKAB biogenic CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](CC)NC(=O)OCc3ccccc3)ccc12 2149900 XPHTXKHHJUFPPO-NRFANRHFSA-N 451.519 5.054 0 40 JKAB biogenic COc1cc2c3c(c1)-c1c(sn(-c4cc(Cl)ccc4OC)c1=S)C(C)(C)N3C(=O)C2=O 2229637 HAKBCSSIDCUEAM-UHFFFAOYSA-N 472.975 5.384 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2CCc2ccccc2)C2(CCCC2)Cc2ccccc2-3)cc1 2231298 WQFQQYRKWSZVBL-UHFFFAOYSA-N 492.688 7.122 0 40 JKAB CCOc1ccc2nc(SCC(=O)N3c4cc(C)c(C)cc4C(C)=CC3(C)C)sc2c1 2291855 SSLGUCAIARJVRF-UHFFFAOYSA-N 452.645 6.633 0 40 JKAB COC(=O)c1c(NC(=S)NC(=O)c2cc(SC)ccc2Cl)sc2c1CCCCCC2 2381903 KVBLFVLDNXCXOC-UHFFFAOYSA-N 483.080 5.696 0 40 JKAB CCOc1cc(-c2nc(-c3ccc(-c4ccc(OC)cc4)nc3OC)no2)cc(OCC)c1OCC 2421519 WCECNFURJGAWMC-UHFFFAOYSA-N 491.544 5.679 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)NCc1ccco1 2634124 ABPPVLRKLFZTCU-UHFFFAOYSA-N 459.358 5.243 0 40 JKAB CCOc1ccc(-c2nnc3c4cc(OC)c(OC)cc4n(Cc4ccc(OC)cc4)cc2-3)cc1 2693410 JJIUHHPASPEDLR-UHFFFAOYSA-N 469.541 5.676 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)nc3c2Cc2ccccc2O3)cc1 2698918 GHUDIEMXJOBZPU-UHFFFAOYSA-N 499.592 5.978 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2cc3ccccc3oc2=O)cc1 2721198 TYHJTFGGRHDHLD-UHFFFAOYSA-N 454.551 5.772 0 40 JKAB aggregator COC(=O)c1c(NC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)sc2c1CCCC2 2755631 QNZDGXGDCPDILR-UHFFFAOYSA-N 498.648 7.179 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3nc4ccc(SC(F)F)cc4s3)c3ccccc3n2)cc1 3275027 GBMIYTYABAENKH-UHFFFAOYSA-N 493.560 7.087 0 40 JKAB O=C(COc1ccccc1Cl)OCc1cccc(COC(=O)COc2ccccc2Cl)c1 3336350 IDIOZMWGQRENQR-UHFFFAOYSA-N 475.324 5.238 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2c1[C@H](c1ccccc1)N1C=C(Cl)C=C(Cl)C1=N2 3366167 RNCMEERANLVRFB-FQEVSTJZSA-N 475.301 6.851 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2C)c1 3377128 AOCNXJIVYAMEEZ-UHFFFAOYSA-N 492.519 5.344 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ccc(N2CCCCC2)cc1 3378320 SUAGOZNDTGEPTC-UHFFFAOYSA-N 471.582 5.749 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)sc(C(C)=O)c1C 3380078 FTKMEGLHADDEHJ-UHFFFAOYSA-N 481.526 5.024 0 40 JKAB O=C(CNc1ccccc1C(=O)Nc1ccc(Cl)cc1)Nc1ccccc1Br 3405895 FRQFFILMEIKTKC-UHFFFAOYSA-N 458.743 5.405 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2OCc2c(Cl)cccc2Cl)N1C(C)(C)C 3669774 IAHWGGAJYHAZKZ-AREMUKBSSA-N 496.438 7.094 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(-n2cccc2)cc1 4123030 CFHQKBFANFZLFY-HHHXNRCGSA-N 456.929 5.138 0 40 JKAB COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1COc1ccc(Cl)cc1Cl 8432242 WEPZEJUWJSBNOL-XMMPIXPASA-N 453.369 6.297 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3ccc(OC)cc3)cc12 8439257 PPJANEUEWZLBIG-UHFFFAOYSA-N 499.585 5.229 0 40 JKAB Cc1cccc(N(C(=O)COc2ccccc2)[C@@H]2[C@@H](Oc3ccccc3)C(=O)N2c2cccc(C)c2)c1 8439681 RFNWERHKORQZJD-IHLOFXLRSA-N 492.575 5.536 0 40 JKAB Cc1cc(OCC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)cc(C)c1Cl 8454893 VYWINYAFIZZWBR-KGKZSPKZSA-N 497.085 7.282 0 40 JKAB CCCCN(CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2cc(OC)c(OC)cc12 8628670 STIVZFJJQOPBIB-RUZDIDTESA-N 471.041 6.508 0 40 JKAB CC(C)=C[C@H]1[C@@H](C(=O)N(Cc2ccco2)[C@H](C(=O)Nc2c(C)cccc2C)c2ccccc2)C1(C)C 8712213 CJMSQKBBXOLEDE-NSVAZKTRSA-N 484.640 6.843 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c(F)c1F 8832081 AFAFHXUIZJFRJB-UHFFFAOYSA-N 472.438 6.610 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cccc(OCc2ccccc2)c1 8832950 GKORDNPHUDJNBC-UHFFFAOYSA-N 495.560 5.906 0 40 JKAB COc1ccc(CCn2c(-c3ccc(-c4ccccc4)cc3)cs/c2=N\c2ccccc2)cc1 8853578 QOFWZSRQFVHDPS-KTMFPKCZSA-N 462.618 7.367 0 40 JKAB Clc1ccc(Cn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)c(Cl)c1 8860243 BRONEXPHQPGPJW-UHFFFAOYSA-N 452.168 7.277 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccccc3C)n2C)cc1 8861089 CACBPCUYOLQYCC-RUZDIDTESA-N 497.624 5.269 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(Cl)cc3)CC2=O)cc1 8871434 TVVKMXADIIPOPO-IBGZPJMESA-N 475.976 5.688 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 8898983 LLCRGJLTKUKFCK-UHFFFAOYSA-N 491.827 7.720 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1cc(Cl)c(Cl)cc1Cl 8900643 UZLOYTCIRFLZJS-UHFFFAOYSA-N 488.390 6.433 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c1Cl 8900927 ADFLGEDFDAQAJE-UHFFFAOYSA-N 491.802 6.462 0 40 JKAB Cc1ccc(-n2nc3c(c2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CSC3)cc1 8909886 QQADTZHNZZYHDM-UHFFFAOYSA-N 471.426 6.217 0 40 JKAB Cc1cc(C)nc(O[C@@H](C(=O)O)C(OCc2ccccc2)(c2ccc(F)cc2)c2ccc(F)cc2)n1 8952042 NCACSLQRMYZYDP-VWLOTQADSA-N 490.506 5.364 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2Cl)CC1 9063215 AIZRDNUVLJYYET-UHFFFAOYSA-N 471.881 5.908 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cccc2ccccc12 9064752 LPQLXEWPGATYQE-JLHYYAGUSA-N 467.377 6.933 0 40 JKAB CC(=O)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 9109445 JGBAEQZSGKAWOY-MEWSVHOLSA-N 486.930 5.041 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)c(Br)c1 9190076 BXZDCSLWWZGCRK-UHFFFAOYSA-N 472.383 5.439 0 40 JKAB Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccccc2F)n1Cc1ccccc1 9283086 GAQGUTBKWFRSAD-UHFFFAOYSA-N 474.605 6.260 0 40 JKAB CCc1ccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccc(C)cc2)cc1 9295360 ZSIVHEMJYJDVDT-DQEYMECFSA-N 485.613 5.126 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1OC 9344403 NJJKQFBRHBCMHH-NSOVKSMOSA-N 496.567 5.215 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)cc2)cc1 9413795 JGSBODZQUBLQBP-UHFFFAOYSA-N 465.303 5.709 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCc3csc(N(C(C)=O)c4ccccc4)n3)o2)cc1 9468713 CIWXYKTXPCDVNA-UHFFFAOYSA-N 479.631 6.016 0 40 JKAB CCOc1ccc(OCc2nnc(SCC(=O)c3ccc[nH]3)n2-c2ccc(Cl)cc2)cc1 9468930 AFUYWTDWAMMDTK-UHFFFAOYSA-N 468.966 5.202 0 40 JKAB COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 9597355 XUARRMJPEPLLRC-JWQCQUIFSA-N 498.608 5.182 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](Sc1nnc2n1CCCCC2)c1ccccc1 9672033 SWWXEEYGJRWMGH-LJQANCHMSA-N 480.943 6.149 0 40 JKAB Cc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 9674215 IHMYWJVXGMGVSZ-UHFFFAOYSA-N 457.555 5.554 0 40 JKAB COc1ccc(-c2nc(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)cs2)cc1OC 9780830 UENDAUMBENZNHO-MRXNPFEDSA-N 465.600 5.457 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)n1C 9795354 FOPCONBNGNPSNV-JOCHJYFZSA-N 472.639 5.763 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc2Cl)c1 10112013 LVTXFWYUDANESK-IBGZPJMESA-N 499.076 6.546 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c(C)c1 10112359 UJRXDWZALHGIIF-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB O=c1c2oc3nc(-c4ccco4)c4c(c3c2ncn1Cc1ccc(Br)cc1)CCC4 12322946 ZVCOCRBQDBKPNW-UHFFFAOYSA-N 462.303 5.097 0 40 JKAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@@H](c2ccc(Br)cc2)N1 12491545 FCVAZEKXPVUXMK-OAQYLSRUSA-N 462.372 5.981 0 40 JKAB CC[C@@H]1CCCCN1C(=O)COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 12570707 SYOPEDNZIVTILG-RUZDIDTESA-N 478.592 6.517 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1F 12642569 UQQHXNSWQGYBEN-UHFFFAOYSA-N 495.942 6.078 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)nc3ccccc32)cc1 12657757 ZFALQHXTFUQSBL-UHFFFAOYSA-N 486.622 6.197 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)Cn1nc(-c2ccc(Br)cc2)[nH]c1=S 12787705 SLVINKTWNJGEIQ-LBPRGKRZSA-N 460.426 5.630 0 40 JKAB CCn1c(S[C@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)nc2scc(-c3cccs3)c2c1=O 12821351 NKHWQMYJLXJCBJ-RBSFLKMASA-N 461.678 5.192 0 40 JKAB O=C(Nc1ccccc1C(=O)NC1CCCC1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 12940804 GAGPBNVRSZIEFA-VWLOTQADSA-N 454.526 5.066 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1c(Cl)cccc1Cl)CC2 12987319 WUHANARWIUJULQ-HSZRJFAPSA-N 477.413 5.658 0 40 JKAB CCOc1ccccc1OCC(=O)Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)cs1 12987522 ZDPZZIAABSGJOT-UHFFFAOYSA-N 473.554 5.479 0 40 JKAB Cc1ccc2c(COC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)cc(=O)oc2c1 13142028 HMJHROYSZDTWHM-UHFFFAOYSA-N 455.897 6.327 0 40 JKAB O=C(c1ccc(F)cc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 13301076 LNIRCDWVPBPTSN-JZDUDRCVSA-N 479.382 7.569 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O 13495891 ODGAMAUKNWVEDA-MHZLTWQESA-N 484.648 5.443 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13498360 XFYVILLZSLWTBN-SANMLTNESA-N 475.614 5.082 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500137 HBMYNNQLKCUXJI-RUZDIDTESA-N 462.642 5.614 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500768 PLJUNPMTJXHISV-XMMPIXPASA-N 472.637 5.512 0 40 JKAB CCOc1ccccc1C(=O)N(Cc1cccc(C)c1)Cc1cc2ccc(OC)cc2nc1Cl 13562074 ATJMHIVMRISHTB-UHFFFAOYSA-N 474.988 6.447 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c(C)c1 13632756 SYPCCJVLBHMABW-UHFFFAOYSA-N 480.586 5.150 0 40 JKAB Cc1cccc(CNC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c1 13671845 CSFRMHYKIZCRHZ-UHFFFAOYSA-N 477.413 5.198 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(OC)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 13799703 JLTSKKZAJIFHAW-LADGPHEKSA-N 455.341 6.253 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 13842755 YTKPBHZXLOFWRX-UHFFFAOYSA-N 467.620 5.341 0 40 JKAB CCOC(=O)c1sc(NC(=O)Cn2ccc3ccccc32)c(C(=O)Nc2ccccc2)c1C 14137348 VAIQYIOJVZCYTG-UHFFFAOYSA-N 461.543 5.079 0 40 JKAB C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C 14252178 PSTLOOUJBUBUAS-TYBLODHISA-N 489.689 6.011 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1OC 14273047 SDSMKYNKBSNUJY-UHFFFAOYSA-N 461.345 6.643 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccccc2N2CCC(C)CC2)c1Cl 14273125 SOCVXBVQNNGFAR-UHFFFAOYSA-N 455.813 6.517 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 14413183 OEAAWSLPQHRJMM-UHFFFAOYSA-N 471.022 5.825 0 40 JKAB O=c1c2ccccc2n2c(=S)sc(-c3ccc(Cl)c(Cl)c3)c2n1Cc1ccccc1 15729645 OBWUOUVFPWISTO-UHFFFAOYSA-N 469.418 7.067 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)c(-n2cnnc2)c1 15867189 PMQOBJQCYPWMDM-UHFFFAOYSA-N 475.508 5.555 0 40 JKAB O=C(Nc1ccccc1)[C@H]1C2CCC(C(=O)Nc3ccccc3)(CC2)[C@H]1C(=O)Nc1ccccc1 16037339 BIQHFKIBZFVIGF-BNNUHQRSSA-N 467.569 5.325 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2 16044324 IVFPIFFSXXLQNH-IWAHMLETSA-N 496.051 5.171 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N1c2ccccc2Sc2ccccc21 16524890 DQBAHZLOFFRDAD-UHFFFAOYSA-N 467.040 7.385 0 40 JKAB COc1ccc(Cl)cc1CN(C(=O)Nc1ccc(Cl)cc1)c1nnc2n1CCCCC2 16769837 NYMZLAPVXDQNOW-UHFFFAOYSA-N 460.365 5.559 0 40 JKAB CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc12 16807618 QGUUNJYMOIXQLQ-UHFFFAOYSA-N 452.963 5.904 0 40 JKAB Cc1ccc(-c2c(C(=O)NCCCN3CCOCC3)sc3c2cnc2ccccc23)cc1C 16843360 PYCKIVIEIBFXQA-UHFFFAOYSA-N 459.615 5.185 0 40 JKAB Cc1cc(NC(=O)CSc2nccn3nc(-c4ccccc4)cc23)ccc1Br 17011067 XSRGIWHPRNXFBT-UHFFFAOYSA-N 453.365 5.198 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1 19931937 FKSHLHSMKFLYLH-XMMPIXPASA-N 480.630 5.184 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc(OC)cc1 20457293 DITACWUKRNPIHL-OAQYLSRUSA-N 458.967 5.031 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)ccc4Cl)cc3n2)cc1Cl 20610737 PXYAJKJTBDWDOO-UHFFFAOYSA-N 492.160 5.751 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cccc(Br)c2)n2c1nc1ccccc12 20675773 PNZFXMJQQPPIGR-LEWJYISDSA-N 484.394 5.104 0 40 JKAB CCCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3F)nc2s1 20983055 VWEOAUJTDQYYRK-UHFFFAOYSA-N 468.579 5.177 0 40 JKAB Cc1nc(CSc2ccc(C(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)cc2)cs1 22418352 KQJMEZUEUDIJTP-UHFFFAOYSA-N 464.515 5.141 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cc3nn(-c4ccc(OC)c(Cl)c4)nc3cc2C)cc1 22715541 JRINVSGTGZHQDZ-MRXNPFEDSA-N 478.980 5.922 0 40 JKAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1Oc1ccccc1 22715654 KDPZISKOSQFYBI-UHFFFAOYSA-N 499.489 5.291 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)N(Cc2ccncc2)c2ccc(C(=O)OCC)cc2)cc1 22749906 KXTDZFOZQCVDKZ-UHFFFAOYSA-N 491.613 5.159 0 40 JKAB CCOc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1 22854795 BLFXNPHGSHSASJ-JOCHJYFZSA-N 498.052 5.023 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(C4CC4)n3Cc3ccco3)cs2)cc1OC 23638803 ONDHOHNZCKKJRZ-UHFFFAOYSA-N 454.577 5.230 0 40 JKAB Cc1occc1-c1nnc(SCCS(=O)(=O)c2ccc(Cl)cc2)n1Cc1ccccc1 24928789 MVAVHNHVIMYOPI-UHFFFAOYSA-N 474.007 5.114 0 40 JKAB CCOc1cc(/C=C2\SC(=S)N=C2O)ccc1OCCOCCOc1cccc(C)c1 26580625 LVEAYNRAGWLNBZ-QNGOZBTKSA-N 459.589 5.197 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(C2CCCCC2)C[C@@]1(O)C(F)(F)F 32100821 RPEZYVZMVAXAHP-BBATYDOGSA-N 453.288 5.180 0 40 JKAB Cc1ccccc1C(=O)NC1CCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)CC1 32306926 HALSHZDYAOABCX-UHFFFAOYSA-N 483.543 5.491 0 40 JKAB O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1cc(-c2ccc(Br)cc2)on1 32622669 USWJIOGXCFNOAN-FQEVSTJZSA-N 474.786 5.324 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1Cl 32691579 BBKUUQRSVRNLEU-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(C)n1-c1ccc(C(C)C)cc1 33721377 UFYREYUVUPXFBA-HAHDFKILSA-N 465.619 5.266 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccccc2Cl)c(Cl)c1 33882091 OKHWHNLRKLOAFK-OAQYLSRUSA-N 475.397 6.340 0 40 JKAB COc1ccc(C[C@H]2NCCc3cc(OC)c(OCc4ccccc4)cc32)cc1OCc1ccccc1 34131472 DAUFGSWNTMEOHU-MUUNZHRXSA-N 495.619 6.291 0 40 JKAB biogenic Cc1ccc(NC(=O)c2c(NC(=O)c3cccc(Cl)c3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 35240665 LOGWANPCHCPIJQ-GOSISDBHSA-N 481.061 7.366 0 40 JKAB O=C(c1cccs1)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 35374446 PWKSSDCACWBRAM-LOCCHRAXSA-N 467.015 5.220 0 40 JKAB O=C1N/C(=N\c2ccc(F)c(Cl)c2)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1 35646476 KYLCHVICNOCOCX-ZDLGFXPLSA-N 477.742 6.393 0 40 JKAB O=c1cc(CO)n(OC(c2ccccc2)c2ccccc2)cc1OC(c1ccccc1)c1ccccc1 36411534 ZGYDUUIKQDPPNK-UHFFFAOYSA-N 489.571 5.727 0 40 JKAB COc1ccccc1Nc1nc2sc(C(=O)N(C)CC(=O)Nc3c(C)cc(C)cc3C)cc2s1 40105301 SRTXFUUVMYWBGG-UHFFFAOYSA-N 494.642 5.746 0 40 JKAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 44849005 OWNFNVAMYWTUJW-UHFFFAOYSA-N 450.604 5.082 0 40 JKAB CC(C)Oc1ccc(CNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 44949370 GCHIDTJVHGIMLX-UHFFFAOYSA-N 487.021 5.023 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(F)cc3C)nc3ccsc3c2=O)cc1C 57426361 VHHWEAXCANQHQA-UHFFFAOYSA-N 467.591 5.301 0 40 JKAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 59176471 AXYOPJCAMUYXNK-UHFFFAOYSA-N 499.851 6.185 0 40 JKAB COc1cccc([C@H]2CC(c3c(-c4ccc(Cl)cc4)c4ccccc4[nH]c3=O)=NN2C(C)=O)c1 95945171 VSJQAAOHZZWZRQ-XMMPIXPASA-N 471.944 5.555 0 40 JKAB CCCC[C@H](CC)COCCN(CCOC[C@H](CC)CCCC)CCOC[C@H](CC)CCCC 96191808 IUPZQZJVXNSYNP-OCBJUFRSSA-N 485.838 7.987 0 40 JKAB COc1ccc(CCn2cnc3c(c2=N)[C@H](c2ccccc2)c2c(ccc4ccccc24)O3)cc1OC 101169665 CLNWRLZHRBLNOR-HHHXNRCGSA-N 489.575 6.062 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1cc2cccc(OC)c2o1 101189868 QHCNLZOQIRLBMD-UHFFFAOYSA-N 450.564 5.574 0 40 JKAB C[C@H](O)c1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 101191819 YOAVPYJRALZHHX-XEGUGMAKSA-N 470.904 5.564 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)c3ccccc3)[C@H](c3c[nH]c4ccccc34)C2=C(O)C1 104160450 MRYVKQXLOVIQDH-MUUNZHRXSA-N 461.565 7.274 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1cccc(C)c1 106682930 IQKXAHORIZTYLM-OYKKKHCWSA-N 479.985 6.473 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1OCC 106737323 AEXLJXGVMVYREY-NKVSQWTQSA-N 475.950 5.493 0 40 JKAB COc1cc(CNc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 107031418 FTCXRLPPYASBAW-UHFFFAOYSA-N 485.180 7.095 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Cl)c3Cl)C2=O)cc1Cl 108985791 FVCLACTVOJGLMP-VIZOYTHASA-N 471.749 5.330 0 40 JKAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CC)C(=O)O)C2=O)cc1OCC 110708323 FQYCPXRJPWZITP-TVJQZGFISA-N 479.664 5.889 0 40 JKAB C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(O)(c1ccccc1)c1ccccc1 118927389 AWOIZWYFDCFUTJ-AIVFEZDLSA-N 484.724 7.499 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c1 222708332 GDCDFROXOCCBTL-UHFFFAOYSA-N 485.049 5.285 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 222740320 MYHRUFAKJIMQIH-NRFANRHFSA-N 485.839 5.666 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 223070450 REKQQXIDEPEXFW-IRXDYDNUSA-N 451.007 5.044 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 223085665 LVDBZTNAUVJAGP-VWLOTQADSA-N 481.061 5.598 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 223305206 NZJWTCFCIXAVBP-AJTFRIOCSA-N 477.048 5.827 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223362066 HTTMNBFULIUANY-VWLOTQADSA-N 483.439 6.069 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 223538550 JHRKHNKAYCGSFP-RXFWQSSRSA-N 497.466 6.091 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 223597664 DSBUAUJXWWHVMB-BKMJKUGQSA-N 493.047 5.582 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223977740 UUHYCUPZWAPCTH-RUZDIDTESA-N 468.638 5.095 0 40 JKAB COc1ccc(C(=O)Nc2cccc3ccccc23)cc1COc1ccc(-c2ccccc2)cc1 224216095 ZJUIEZXBQOMNPT-UHFFFAOYSA-N 459.545 7.347 0 40 JKAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccccc1C(C)C 224227161 PGELUWALUSPJJV-UHFFFAOYSA-N 463.574 5.387 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)c1 224313767 HXNQZLCAKJQAGL-IZZNHLLZSA-N 473.045 6.628 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 224366492 BMUPGRHNIXXGRR-PMERELPUSA-N 496.626 6.078 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 224367990 SWNZWHRYYFFZKG-RUZDIDTESA-N 470.654 5.542 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccccc1C 224374215 ADFMKLKMYWICBG-UHFFFAOYSA-N 463.883 6.897 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224375172 CTPPJPHXDNAUGA-SXOMAYOGSA-N 452.627 6.481 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 224376131 LASAWESSDMAFCK-FTJBHMTQSA-N 456.590 6.312 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 224387711 FKRLUBAMWAFPLZ-RUZDIDTESA-N 497.010 5.413 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 224423718 QYACIGFHVQKPMY-JOCHJYFZSA-N 465.421 5.404 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 224463946 HUWALTQUGXEUPQ-OAQYLSRUSA-N 451.394 5.096 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 224528253 IQHDICGUVRFQCS-DEOSSOPVSA-N 475.460 6.019 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1COc1ccc(-c2ccccc2)cc1 224555123 MGDSQMYZUNFUKI-UHFFFAOYSA-N 459.492 6.862 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224747721 FJXQSQLUUNANKZ-QHCPKHFHSA-N 462.678 6.091 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1cccnc1 224861536 PKGJXMZMAGPUFZ-JWQCQUIFSA-N 490.032 5.479 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 224939317 UODZSJZAUCLKSM-OAHLLOKOSA-N 471.425 5.309 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 225094269 GDIJKCLRDKBEHB-QFIPXVFZSA-N 497.433 5.315 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1c(Cl)cccc1Cl 225175426 AWMQBHWZMBFZCL-INIZCTEOSA-N 465.396 5.541 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 225268609 FJWHTSZWHSRBSX-OALUTQOASA-N 479.448 5.793 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225310312 RAHATTLDMXZESY-ROUUACIJSA-N 493.475 6.002 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 225313372 RZPOUOAMHDTYGI-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 225331115 KBCNBUNTJGQBEV-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 225358877 GHZDLYRJHNFIGG-NRFANRHFSA-N 469.840 5.913 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1 225361240 XLIGLGPUKXHTMY-GDLZYMKVSA-N 486.656 5.547 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NC(c3ccccc3)c3ccccc3)c2)cc1 225519709 DBPPPUQFZDTZGV-UHFFFAOYSA-N 478.661 7.291 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)ccc2n1Cc1ccc(Cl)cc1 225783346 ANZVQRDKMGJSEZ-UHFFFAOYSA-N 499.828 5.872 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(Br)c(Cl)c1)S(C)(=O)=O 225817866 XSQGHYUJNPDVGU-UHFFFAOYSA-N 494.238 5.249 0 40 JKAB Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225986527 WGKQLEVFGAQFID-RTBURBONSA-N 486.129 6.109 0 40 JKAB CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Oc1c(Cl)cc(Cl)c2cccnc12 231425670 PXFNEIZRJZHUKY-UHFFFAOYSA-N 454.375 6.006 0 40 JKAB CC1=C[C@H](OC(=O)CC(C)C)[C@]2(C)CC[C@](O)(C(C)C)[C@H]2[C@@H](OC(=O)c2ccc(O)cc2)C1 253390311 TWJHXQGAGWKNFV-KVVMQPAJSA-N 458.595 5.029 0 40 JKAB biogenic,in-vitro CC(=O)O[C@@H]1[C@H](C=C(C)C)O[C@@H]2C[C@]3(C)C4=C(CC[C@]3(C)[C@@H]2[C@@H]1C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC4 256546336 CPTYJLQLCCZXEV-WMWDHAGSSA-N 498.748 7.008 0 40 JKAB COc1ccccc1-c1cc(-c2cc(C(C)C)ccc2OCC(=O)O)nn1Cc1ccccc1 257266403 MCWRHKDOKOFELY-UHFFFAOYSA-N 456.542 5.861 0 40 JKAB O=C(N1CCC[C@@H]1c1cccc(Cc2cccc(F)c2)n1)C1(c2cccc(F)c2)CCOCC1 257313263 UROXZMMQDUYRDH-AREMUKBSSA-N 462.540 5.363 0 40 JKAB O=C(CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1)Nc1ccc(Cl)c(Cl)c1 408560033 BPUNMTKUVSYUGS-UHFFFAOYSA-N 488.154 5.841 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3)cc2)c1C 408642278 MQNNBWCWJBFKOB-QGZVFWFLSA-N 469.368 6.394 0 40 JKAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)cc1 408666234 GVRYERAHHIKUJZ-JOCHJYFZSA-N 494.547 5.475 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)c2C)cc1 408668421 LELXHLKWBYURDG-UHFFFAOYSA-N 479.363 6.621 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl 408669855 XGHOTEZUFBTEGB-UHFFFAOYSA-N 451.350 5.019 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(F)cc2)c1 408695466 QRGHBPUPABKLLC-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1Sc1ccccc1 408700308 CYQXVSZDNVQDAY-UHFFFAOYSA-N 482.627 5.273 0 40 JKAB C[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 408704424 NGORBWUVKCBWGP-SSOJOUAXSA-N 450.991 5.605 0 40 JKAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)NCc2cccc3ccccc23)cc1 408786452 QAQBVVJXVXNGEN-UHFFFAOYSA-N 452.620 5.073 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1OCC 408868859 NTPOIXWZLVACTE-ODLFYWEKSA-N 494.491 5.178 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccccc2F)C(=O)N1Cc1ccc(Br)cc1 408928677 DDXFZDNSRZQJFW-FYJGNVAPSA-N 481.321 5.260 0 40 JKAB COc1ccc(C2=N/C(=C\c3ccc(OCc4c(Cl)cccc4Cl)cc3)C(=O)O2)cc1 408987957 PYBFJTNMVCDGFN-XKZIYDEJSA-N 454.309 5.926 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1CCc1ccccc1 409008051 VHGKZIHZWXSHIT-KQWNVCNZSA-N 494.410 6.307 0 40 JKAB CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C1=O 409070675 OLHBCMFNLALGAQ-LICLKQGHSA-N 483.302 5.066 0 40 JKAB COc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccc(C)cc3)c3ccc(C)cc3)[C@H]2C1=O 409078418 CQAFYQLLVDCDGM-VHRRBUMHSA-N 461.561 5.736 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)ccc1OCc1ccc2ccccc2c1 409094444 DVVNXAKQRIYSIQ-HIQXPHMNSA-N 491.565 5.415 0 40 JKAB COc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2ccc(Cl)cc2)cc1 409099851 LZDTVRJYXQOXDE-UHFFFAOYSA-N 457.986 7.042 0 40 JKAB Cc1cc(-c2ccc(/C=C3\SC(=O)N(CCCc4ccccc4)C3=O)o2)ccc1Br 409122660 ARNGGUJVABRNQM-JCMHNJIXSA-N 482.399 6.687 0 40 JKAB Cc1cc(-c2ccc(/C=C3\SC(=O)N(CCOc4ccccc4)C3=O)o2)ccc1Br 409131404 XVKNERDLANUWRJ-STZFKDTASA-N 484.371 6.133 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4c(C)cccc4C)C3=O)o2)cc1 409155163 CIELXABLVDIWBS-MOSHPQCFSA-N 478.595 6.031 0 40 JKAB COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1 409168452 RLUDNLNMTSEUOK-IQYBJFGMSA-N 452.598 5.964 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2cccc(Cl)c2)cc1 409173076 ISEMRRQEDIRSDJ-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1OCC 409177826 IZBAGFWAZCCUNX-RGVLZGJSSA-N 474.966 5.121 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CCC(=O)Nc3cccc(Cl)c3)cc2)cc1 409182477 LMEQZOOVIIFMIS-UHFFFAOYSA-N 479.916 5.012 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Br)c2)C1=O 409232077 MYHLQAQFVPAADA-FYJGNVAPSA-N 499.792 6.137 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 409236510 SNPBZMSNAQMJMS-WOJGMQOQSA-N 461.923 5.072 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c1 409269433 JKQSHYJPIAVBCO-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)c(C)c1 409373324 GYLIFANYMOFASV-MOSHPQCFSA-N 478.595 6.031 0 40 JKAB Cc1cc(C(=O)COc2cccc([C@@H]3OC[C@@H](c4ccccc4Cl)C[C@H]3C(C)C)c2)c(C)n1C 585295144 MYDDWGCTROUCMY-HTLVZCCDSA-N 480.048 7.074 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc(Cl)cn3)CC2)C1 643570628 LJCDWMHQBKRSPT-UHFFFAOYSA-N 484.084 5.721 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)Cc1ccc(Cl)cc1 643583985 HFYJREFABGLWPF-DEOSSOPVSA-N 485.068 5.851 0 40 JKAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC[C@@H](c2cccc(Cc3ccccc3F)n2)C1 2037845859 MFDRXELWCRPBFD-JOCHJYFZSA-N 467.548 5.365 0 40 JKAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 684338 JNLVCJIFKISALM-QHCPKHFHSA-N 478.961 6.008 0 40 JKAB O=C(Nc1cccnc1Cl)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 848727 FDDYCZOOBXZCNK-UHFFFAOYSA-N 452.223 5.369 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(NC(=O)CSc3nnc(-c4cccs4)n3C)c(C)c2)c1 1338937 UQFMCHNVOAZJPS-UHFFFAOYSA-N 477.615 5.144 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 1371588 UCIUBVFFDPPUGS-HSZRJFAPSA-N 467.013 5.317 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)c1 1376574 LNSDTCQDIYZIOO-UHFFFAOYSA-N 463.632 5.443 0 40 JKAB CC(C)c1ccc(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1832197 UPSFTJZIXJNSCE-UHFFFAOYSA-N 462.977 5.936 0 40 JKAB CCc1cc(I)ccc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 1846185 PGRKMEKGDKJPQK-UHFFFAOYSA-N 486.136 6.673 0 40 JKAB O=C(Nc1ccc(-c2nc3cc(NC(=O)c4cccs4)ccc3s2)cc1)c1cccs1 2060697 GMAGKIMMHAMMKP-UHFFFAOYSA-N 461.593 6.591 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Cl)cc3)o1)Nc1ccccc1-2 2073907 GENASWZAOFHIBD-XMMPIXPASA-N 493.032 7.628 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1cccc(OC(C)=O)c1)N(C(C)=O)c1ccccc1-2 2104357 QWDVURMBWTYLKL-RUZDIDTESA-N 492.601 5.580 0 40 JKAB COc1cc(-c2nc(C(=O)NCCCc3ccccc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC 2121893 FDOFAYVOUJPJKZ-UHFFFAOYSA-N 495.579 5.772 0 40 JKAB biogenic CCCCCn1c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(=O)c2ccccc21 2290517 ZKVPEMJVPREXID-UHFFFAOYSA-N 497.620 6.735 0 40 JKAB CCCCCC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)c2ccc(OC)cc2)c2ccccc21 2291345 RSLDRFHLOCITCM-SKCUWOTOSA-N 470.613 6.789 0 40 JKAB CC(C)(C)NC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1 2320349 ZTADPNDVYTYYLH-ZHZULCJRSA-N 457.357 5.939 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2)N2N=CNC2=N3)cc1 2380302 HEWGTDMLVKUYJA-ZEQRLZLVSA-N 458.974 5.866 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(C(C)(C)C)cc1 2401058 DEUFRYHYOBWWEQ-QHCPKHFHSA-N 467.993 6.104 0 40 JKAB CC(C)Cn1c(SCC(=O)c2cccs2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2427987 XWIIOECQBFIQBX-UHFFFAOYSA-N 478.683 6.361 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2cc(C)cc(C)c2)cc1 2434599 VMHKXIFIUJVFNY-UHFFFAOYSA-N 456.586 6.328 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1 2444828 WXMXBWAVLAWGHZ-UHFFFAOYSA-N 456.615 6.153 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc2-c2cccc(OC)c2)cc1 2454419 IZGOAALFJDFQKJ-UHFFFAOYSA-N 488.613 5.806 0 40 JKAB CSc1ccc([C@H](Nc2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 2546418 CGQSURSXDUYYDQ-DEOSSOPVSA-N 459.640 6.936 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2C2CCCC2)cc1 2639705 HKBBELUWSJBFNN-UHFFFAOYSA-N 490.633 5.258 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)c1C 2657280 YKJOKMZFCAEQDO-NRFANRHFSA-N 484.596 6.184 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2ccccc2O3)c1C 2692267 AESCEMVFWHGGLY-UHFFFAOYSA-N 471.557 6.327 0 40 JKAB O=C1c2cc(Br)ccc2N[C@@H](c2cccc(Oc3ccccc3)c2)N1c1cccc(F)c1 2746644 FMQQTAKZSXSJJJ-RUZDIDTESA-N 489.344 7.152 0 40 JKAB O=C(O)c1cccc(NC(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c1 2801977 MLHOAQFSUKUJPY-UHFFFAOYSA-N 461.930 5.380 0 40 JKAB CCOc1ccccc1C(=O)NC(Nc1ccc(Cl)c(Cl)c1)(C(F)(F)F)C(F)(F)F 3103650 CBTXYFOOSCDKGF-UHFFFAOYSA-N 475.216 6.055 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)sc2c1CCCC2 3165632 ACEVHMSPWKRKFY-UHFFFAOYSA-N 462.930 5.812 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](Sc1ncnc2ccccc12)c1ccccc1 3254488 JHCKWABVPQNTEN-FQEVSTJZSA-N 473.907 6.774 0 40 JKAB COc1ccc(NC(=O)[C@@H](OC(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ccccc2)cc1Cl 3296377 ZQTFZRHDZPAMKI-YYVWFHOOSA-N 489.877 6.304 0 40 JKAB CC(C)c1ccc(N(C(=O)CCC(=O)c2ccc(Cl)cc2)c2nc3ccccc3s2)cc1 3313155 RSTRQNNFSFYOGP-UHFFFAOYSA-N 463.002 7.401 0 40 JKAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Nc1ccccc1OC(F)F 3350656 CRRAYSHZHLEQPF-UHFFFAOYSA-N 497.885 5.590 0 40 JKAB Cc1ccc(-n2nc(C)c3c(C(=O)N[C@@H]4CCCc5ccccc54)cc(-c4ccccc4)nc32)cc1 3352784 ACDXDPISAXKJOS-HHHXNRCGSA-N 472.592 6.512 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c2ccccc2)c1 3363186 ZBBVHCLJINUJIJ-AHKZPQOWSA-N 496.563 5.161 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1-c1ccccc1)C(=O)Nc1ccc(F)cc1Cl 3443409 GWIPPELQJFDSRQ-AWEZNQCLSA-N 470.932 5.985 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1 3581474 JELSFIVFGJPJCN-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB O=C1c2ccccc2N[C@H](c2ccc(OCc3ccccc3)cc2)N1c1ccc(Cl)c(Cl)c1 3664111 HUAABMFWCYBUCP-SANMLTNESA-N 475.375 7.344 0 40 JKAB C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@@]2(C)[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C 5664336 WHWHDGKOSUKYOV-JJFJUTGNSA-N 456.711 7.522 0 40 JKAB CCN(CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 6193306 CJSIPCIRFUIXRQ-UHFFFAOYSA-N 471.070 5.339 0 40 JKAB Cc1cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2cc1C 6320867 AIDUKHZGNUPHPA-UHFFFAOYSA-N 466.990 5.189 0 40 JKAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 8396181 RDAKHYUINPSVJZ-AOXVDABRSA-N 496.673 5.346 0 40 JKAB CC(=O)NC(=O)c1cc2cc(Br)ccc2o/c1=N\c1cc(C(F)(F)F)ccc1Cl 8455772 SPLYQKMMPZMFAJ-ITYLOYPMSA-N 487.659 5.376 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccncc2)n2nc(SCc3ccccc3F)nc2N1 8591666 HWUWLWMYRLVEOJ-QFIPXVFZSA-N 472.549 5.032 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(O)cc2)cc1 8595654 XLTSXRYHJRRBHI-RUZDIDTESA-N 453.498 5.017 0 40 JKAB aggregator C[C@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)c2C(=O)Nc2ccccn2)C1 8742345 FSGAASOGCSIQNQ-GJZGRUSLSA-N 469.994 5.580 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1F)c1ccc(Cl)cc1 8810027 ILRVTLOFSFYHEB-UHFFFAOYSA-N 487.767 5.517 0 40 JKAB CC(C)Cc1ccc([C@@H](C)c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2-c2ccccc2)cc1 8815620 IRILZWFNRZAZAY-DHIUTWEWSA-N 498.696 6.587 0 40 JKAB COc1cc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2Cc2ccc(C)cc2)ccc1O 8845216 PXBRNVLAKSZVPN-SANMLTNESA-N 489.959 5.512 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(COc2ccc(Br)cc2)s1 8913803 SKIHSKRDGUUAKX-UHFFFAOYSA-N 474.167 5.830 0 40 JKAB COCCCn1c(C)cc(C(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)c1C 9056794 DHCZLRNLECMWQW-UHFFFAOYSA-N 464.591 5.266 0 40 JKAB COc1ccc(Cn2c(C)c(C)c(-c3nc4ccccc4[nH]3)c2NC(=O)c2cccs2)cc1 9059729 OFOLKJVETOCZCT-UHFFFAOYSA-N 456.571 6.019 0 40 JKAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1 9064544 NXTSHCBMHJQNTP-UHFFFAOYSA-N 473.554 5.599 0 40 JKAB CC[C@@H](C)c1ccc(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)cc1 9064807 ARBRRUWZKFPMKQ-CQSZACIVSA-N 471.420 6.251 0 40 JKAB Cc1ccc(-c2nc3c(c(SCc4ccccc4Cl)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116446 URNJIDAYFFJFOF-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(C)c(C)n2C2CCCCC2)cc1 9126699 GCQLMFPIEVVLEN-UHFFFAOYSA-N 492.645 5.997 0 40 JKAB CCc1ccc2oc(C(=O)Nc3c(C(=O)Nc4ccccc4)oc4ccccc34)cc(=O)c2c1 9194566 YWFUDEIRSRYFBV-UHFFFAOYSA-N 452.466 5.606 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3ccccc3)n(-c3cccc(OC)c3)c(=O)c2c1C 9283220 PAMKBMQJBAMABI-UHFFFAOYSA-N 465.600 5.057 0 40 JKAB COCCCn1c(SCC(=O)Nc2ccc(F)cc2Cl)nnc1-c1ccc(Cl)cc1 9284870 BLYNYPORIIWKQY-UHFFFAOYSA-N 469.369 5.158 0 40 JKAB Cc1nnc(SCC(=O)Nc2ccc(Br)cc2Cl)n1-c1ccc(Cl)cc1 9296232 BTBJLYLLZZHVAS-UHFFFAOYSA-N 472.195 5.376 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c(Br)c1 9296269 JPOJVCWTYIUSGN-UHFFFAOYSA-N 498.381 5.270 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3Cl)n2-c2ccc(Cl)cc2)c1 9308014 FMSLXIQLTKGSME-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)CC(c2ccccc2)c2ccccc2)cc1 9344109 FNBBIWCGXIMGDU-UHFFFAOYSA-N 490.559 6.854 0 40 JKAB CCCCCn1c(-c2ccc(C)cc2)c(NC(=O)c2cccs2)s/c1=N\c1ccccc1 9427482 YVGAWVGRYJYFMP-RQZHXJHFSA-N 461.656 7.261 0 40 JKAB CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@@H](C)C3)cc21 9435467 ACQTVOUDDQQPMW-KDURUIRLSA-N 484.637 5.483 0 40 JKAB COc1ccc(NC(=O)CCCOc2ccc(C)cc2)cc1S(=O)(=O)Nc1ccccc1Cl 9441727 PWHOHPMSEUKIDK-UHFFFAOYSA-N 488.993 5.256 0 40 JKAB COc1ccc(-n2c(SCc3ccccc3F)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 9487989 UCCUWIBTURXURZ-UHFFFAOYSA-N 482.602 5.739 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1cccc(Cl)c1Cl 9536266 QJQSOZLLVFOKLU-OAHLLOKOSA-N 481.380 5.301 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1S[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 9602890 RPOQRRUYHVCSHK-JOCHJYFZSA-N 482.968 5.659 0 40 JKAB Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C(C)C 9642078 KLEHAKWPAATTTH-ZHACJKMWSA-N 476.408 5.655 0 40 JKAB Cc1ccc(-c2c([C@H]3c4ccccc4C(=O)N3CCc3ccc(Cl)cc3)c3ccccc3n2C)cc1 9668887 QDFIFDUMQUPPAL-WJOKGBTCSA-N 491.034 7.595 0 40 JKAB C[C@@H](Nc1cccc(C(=O)NC2CC2)c1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9671246 VCTQNPIEIMFNHH-WAIKUNEKSA-N 476.964 5.004 0 40 JKAB NC(=O)N[C@@H](CC(=O)Nc1ccc(-c2nccs2)cc1)c1cccc(Oc2ccccc2)c1 9684442 PZYMYRKNPFAPQC-QFIPXVFZSA-N 458.543 5.341 0 40 JKAB Fc1ccc(-c2nnc(SCc3nc(-c4ccc(Cl)cc4)no3)n2C[C@H]2CCCO2)cc1 9729886 XJNZZXKENWHYAS-GOSISDBHSA-N 471.945 5.259 0 40 JKAB Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)C3c4ccccc4Oc4ccccc43)co2)n1 9829317 NOYDCQJXWHKDEJ-UHFFFAOYSA-N 472.522 5.182 0 40 JKAB C[C@H](Nc1nc(Nc2ccccc2F)nc(Nc2ccccc2F)n1)C(=O)Nc1ccc(F)cc1 9933772 JQGKTHUXFUMGFA-AWEZNQCLSA-N 479.466 5.215 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4sc5ccccc5c4Cl)ccc3o2)cc(OC)c1OC 10120225 CJGORRDJRXCOBY-UHFFFAOYSA-N 494.956 6.641 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1-c1nc2ccccc2s1 10219088 ZGKKTZXVVHCDAN-UHFFFAOYSA-N 471.003 5.809 0 40 JKAB Cc1cccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c1 10330102 SSSMHQHSBMEOQI-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB O=C(c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 11692850 BKHVCYWSAVRDQA-KGLIPLIRSA-N 462.855 5.040 0 40 JKAB biogenic CCN1C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)N=C1SCC(=O)Nc1ccc(Cl)cc1 12411877 VHEIVMJWYHFBEM-LICLKQGHSA-N 468.793 5.578 0 40 JKAB CCc1ccc(C2=Nc3ccc(F)cc3C(c3ccc(OCc4ccccc4)c(OC)c3)=NN2)cc1 12497646 ZSICAXWORPNBIX-UHFFFAOYSA-N 479.555 6.410 0 40 JKAB C[C@H](OC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)C(=O)NC12CC3CC(CC(C3)C1)C2 12540102 ZINFBJSKJSDAHH-BTVKBFDZSA-N 486.534 6.079 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(-c3ccccc3)cc2)NC(=O)N1 12564020 YMFJVBODFPAJJU-JOCHJYFZSA-N 462.347 5.383 0 40 JKAB Cn1c(CSc2nc3ccccc3s2)nnc1SCc1c(Cl)cccc1Cl 12584200 KGEJUWZJTZNOIY-UHFFFAOYSA-N 453.445 6.316 0 40 JKAB C[C@@H](c1nnc(SCC(=O)c2ccc(Br)s2)n1-c1ccccc1)N1CCCCC1 12609681 NOGHODMSBVYDQT-HNNXBMFYSA-N 491.480 5.613 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3)C(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1 12644348 YJRIMLXNOHGZNF-UHFFFAOYSA-N 475.386 5.750 0 40 JKAB COc1cc(OC)c(OC)cc1CNC(=O)c1cc2sc(Nc3ccccc3)nc2s1 12691550 BRXMDSSLBGZKNE-UHFFFAOYSA-N 455.561 5.057 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C)C(c3ccccc3)c3ccccc3)o2)c(OC)c1 12851121 BBTAVXYERLEZHK-UHFFFAOYSA-N 475.570 5.094 0 40 JKAB CCOc1ccc(NC(=O)NCC(=O)c2cc(C)n(CCc3ccc(Cl)cc3)c2C)cc1OCC 12930267 RCXWXZFRPFCFEL-UHFFFAOYSA-N 498.023 5.803 0 40 JKAB O[C@@H](c1ccc(Br)cc1)c1cc2cc(Br)cc(Br)c2o1 12957575 JCQCNUMWEBXWKB-AWEZNQCLSA-N 460.947 5.802 0 40 JKAB Cc1ccc(-n2c(C)nnc2S[C@H](C)c2nc3cc(Cl)ccc3n2Cc2ccccc2)cc1 13015821 ZKVBXMOHIYXBMZ-GOSISDBHSA-N 474.033 6.789 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)Nc3ccccc3OC(F)F)nc2c1 13026981 AZGVCDXXNPOSEV-UHFFFAOYSA-N 466.509 6.243 0 40 JKAB CC(C)c1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3 13065309 PDPNBNUIKJWOLA-IBGZPJMESA-N 493.742 6.513 0 40 JKAB CN(Cc1ccc(Cl)c(Cl)c1)Cn1nc(-c2ccc3c(c2)OCO3)n(-c2ccccc2)c1=S 13071938 KIKKGBIRNRLYSZ-UHFFFAOYSA-N 499.423 6.195 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 13100816 VRPLVEYLQRMRDY-XMMPIXPASA-N 468.475 5.484 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)c3oc4ccccc4c3COc3ccccc3)n2)cc1C 13113037 LXMZRMBDVKWUGA-UHFFFAOYSA-N 468.578 7.313 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)c2nc(-c3ccccc3)oc2C)ccc1Cl 13130102 DGKJKNUDMBCXNQ-UHFFFAOYSA-N 495.988 5.771 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc2ccccc2nc1Cl 13304742 WKVWBDWGQMFGGE-UHFFFAOYSA-N 471.365 6.699 0 40 JKAB O=C(NC1CCCC1)[C@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 13497650 HRSIWOMMNUCZJJ-QHCPKHFHSA-N 473.063 5.834 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1Cl)N(C(=O)Cc1cccs1)c1ccccc1 13497753 CEAWMRJSKJYGCA-XMMPIXPASA-N 453.007 5.777 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(C)c2)c1 13497990 NWWXPDISRIGJSG-SANMLTNESA-N 462.615 5.441 0 40 JKAB Cc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13498207 LPJSGEVDCVKNNS-RUZDIDTESA-N 450.579 5.571 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500915 IYGWRXPTICYZQF-VWLOTQADSA-N 474.609 5.465 0 40 JKAB COc1ccccc1C1(O)C[C@@H]2CC[C@H](C1)N2c1nc(SC)nc(Cl)c1-c1ccccc1 13561576 UNHXHQOASPWNEW-OXUKXLDXSA-N 468.022 5.547 0 40 JKAB COc1cccc(-c2cc3nc4c(c(N5CCN(c6cc(C)ccc6C)CC5)n3n2)CCCC4)c1 13562834 YTXMDVSCPVXUCC-UHFFFAOYSA-N 467.617 5.227 0 40 JKAB Cc1ccc(-n2nc(-c3ccc(Br)cc3)c(C)c2-c2ccc(Br)cc2)cc1C 13960703 AJWUVIQZXOPBTQ-UHFFFAOYSA-N 496.246 7.657 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c(OC)cc1Cl 14274781 XDVHAZQAWPOPDU-UHFFFAOYSA-N 485.776 6.051 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCc3ccc(-c4ccccc4F)o3)n2)cc1 14672678 ZPVWLXXLZGKWRM-UHFFFAOYSA-N 463.534 5.417 0 40 JKAB CCc1ccc(C(=O)C[C@@H](Nc2ccc(I)cc2)c2ccccc2)cc1 14920489 HCVCMMPGIMNADH-JOCHJYFZSA-N 455.339 6.280 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1 16045141 QEXSRWQTDRCVBO-UHFFFAOYSA-N 462.659 6.062 0 40 JKAB CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cccc(Cl)c3)co2)s1 16047884 SQIGJRRCNHYECG-UHFFFAOYSA-N 493.994 5.031 0 40 JKAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)N[C@H]1CCCc2ccccc21 20039541 NQJBTYYGRAYXCO-NRFANRHFSA-N 489.424 5.383 0 40 JKAB COc1ccc2[nH]c3c(=O)n(CCCCC(=O)Nc4ccc(Cl)cc4)c(=S)[nH]c3c2c1 20331254 FVPICHKXZIPKGD-UHFFFAOYSA-N 456.955 5.011 0 40 JKAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2cccc(Br)c2)cc1 20970277 DRHQLRSGTLERSC-HSZRJFAPSA-N 489.373 5.735 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3[nH]c4ccccc4c3NC(=O)c3ccc(Cl)cc3)CC2)c1 21361895 DXANZKCJTWDSJQ-UHFFFAOYSA-N 472.976 5.344 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)c4ccc(I)cc4)ccc3o2)c1 21579066 FXQPOSJOKKLAIR-UHFFFAOYSA-N 470.266 5.360 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)cc1C 21801023 HMEDGQGSRLKZCZ-UHFFFAOYSA-N 462.579 5.025 0 40 JKAB CCOc1ccc(CCNc2ncccc2C(=O)Nc2cccc(C(F)(F)F)c2)cc1OCC 22053438 WMSUPDZNSRTDRL-UHFFFAOYSA-N 473.495 5.805 0 40 JKAB COc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22431853 WHBDANQNJFDZQK-IBGZPJMESA-N 487.021 5.038 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)cc1 22534760 FOQANZIPPLUDJS-FQEVSTJZSA-N 477.630 5.280 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1C 22540054 JBAJBMRYGLBCNR-URXFXBBRSA-N 464.631 5.043 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)CC1 22743205 KALAJFPNSHFFTE-UHFFFAOYSA-N 485.628 5.272 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CCCNC(=O)C(C)(C)C 24761828 ZARXRARXKSXSMS-UHFFFAOYSA-N 467.013 5.094 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 25480677 VMWDHIIJYAIHAK-UHFFFAOYSA-N 481.596 5.418 0 40 JKAB CCOc1cc(/C=C2\SC(=S)N=C2O)cc(Cl)c1OCCCOc1cccc(C)c1 26593488 KCPBTAIRPFWEJY-UYRXBGFRSA-N 464.008 6.224 0 40 JKAB Cc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c(C)c1 30862764 FTBUSTZTIDHVJC-KRWDZBQOSA-N 483.461 5.029 0 40 JKAB O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)c1cc(Cl)ccc1Cl 32126245 MIJQJGQAGMPDMY-UHFFFAOYSA-N 451.187 6.037 0 40 JKAB CCOc1cccc([C@H]2c3c(-c4ccc(OC)cc4)nn(C)c3C(=O)N2CCc2ccccc2)c1 32593615 TWWNTYVNXUIDGH-MHZLTWQESA-N 467.569 5.282 0 40 JKAB CC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(-c4cccc(Cl)c4)s3)CC2)s1 32809438 WYVBWASFLVHAPE-UHFFFAOYSA-N 460.024 5.046 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 33678017 ULFVGKBHARROBD-DHJUGAMNSA-N 491.600 6.906 0 40 JKAB O=C(COc1ccc(/C=C2\C(=O)N(c3ccccc3)C(=O)N=C2O)cc1Cl)Nc1ccc(F)cc1 35202686 QLELETNKXXHGOX-UNOMPAQXSA-N 493.878 5.003 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 35264249 FZIILKPHDUZWJI-LFYBBSHMSA-N 485.765 6.015 0 40 JKAB CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 35394838 WXVBPRMUXYUVNA-UHFFFAOYSA-N 466.415 6.074 0 40 JKAB O=c1c2nc(N3CCCCC3)sc2c(-c2ccco2)nn1Cc1ccc(Cl)c(Cl)c1 38489199 VXWGLQATIIWFHE-UHFFFAOYSA-N 461.374 5.458 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3cccc4ccccc34)s2)cc1 39753789 CUHQBRPXSCLPFM-UHFFFAOYSA-N 480.549 5.872 0 40 JKAB Cc1ccccc1CN1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)CC1 39768077 MESRTZVEKHPALW-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3nc(C)cs3)n2-c2cccc(Cl)c2)cc1 44087316 FUICUXVKWJPXQH-UHFFFAOYSA-N 455.008 5.997 0 40 JKAB CCOC(=O)CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1ccc(OC(F)F)cc1 44088252 WXMSERNWQNQIGI-UHFFFAOYSA-N 473.328 6.103 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 44900578 HRHXOHNJOIWZPO-JYFHCDHNSA-N 465.018 5.995 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccc(Cl)c(Cl)c2)cc1 44901240 CTPBOHGAPNTUTG-UHFFFAOYSA-N 495.453 5.975 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2OC)c(OC)c1 57315653 ONLZQFYHIFKLGM-UHFFFAOYSA-N 479.583 5.116 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)c1 57316644 JFRQQRRDKXVTSH-OAHLLOKOSA-N 487.419 5.691 0 40 JKAB COc1ccc(-c2noc(COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3C)n2)cc1 57354719 FPSKYJZTDGRGTC-UHFFFAOYSA-N 468.509 5.638 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57642054 YBKFSWZKILSPRL-XMMPIXPASA-N 474.609 5.383 0 40 JKAB CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)CSc1nncn1-c1ccc(C(C)C)cc1 62569536 ARIWLBDPCSYPMO-UHFFFAOYSA-N 477.512 5.099 0 40 JKAB Cc1cc(-c2cc(C(=O)N(CCc3ccccc3)Cc3ccncc3)c3cnn(C(C)C)c3n2)c(C)o1 62620539 NTSGQUWDEPCFPA-UHFFFAOYSA-N 493.611 6.169 0 40 JKAB CCOc1ccc(-c2noc(-c3cn(-c4cccc(C)c4)c(=O)c4ccccc34)n2)cc1OC 67245238 NFLTUBKVWSOMIC-UHFFFAOYSA-N 453.498 5.423 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ccccc3N2C(C)=O)cc1 100429491 CTRNPAUTZKSNIQ-JRPXNJEYSA-N 498.579 6.282 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccco4)C3=C(O)C2)cc1OC 100750381 RYOHQUMVBIBPHS-XRHLQHRESA-N 458.514 5.867 0 40 JKAB biogenic CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(C(C)(C)C)cc1 102649328 VISZHFIPDGCJFI-GDLZYMKVSA-N 472.673 8.357 0 40 JKAB COC(=O)c1ccc([C@H]2C3=C(O)C[C@H](c4cc(OC)ccc4OC)CC3=Nc3onc(C)c32)cc1 102722421 CKQBUWPVXAEVOD-MZNJEOGPSA-N 474.513 5.395 0 40 JKAB COc1cc([C@H]2Nc3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(O)=C32)cc(OC)c1O 102759733 HKVMPKIOWONBOC-FKIZINRSSA-N 468.897 5.075 0 40 JKAB O=C(CSC(=S)N(C1CCCCC1)C1CCCCC1)Nc1ccc(OC(F)(F)F)cc1 215716491 VSRGYESCSZTQJZ-UHFFFAOYSA-N 474.614 6.509 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 216259340 CYZTZNCMBMLORF-AREMUKBSSA-N 488.609 6.054 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 222750807 QHKRRLXHQLHTCN-OAQYLSRUSA-N 465.421 5.321 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 222825903 CMGWUEGQWULEMX-MRXNPFEDSA-N 467.462 5.559 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 222906829 GCUCENUANGJELC-INIZCTEOSA-N 467.462 5.808 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC(C)(C)C 222946212 FDBDYZLQGCBETE-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)cc2)S(C)(=O)=O)c1 222990984 MYHGEVRYNLBPRX-QFIPXVFZSA-N 490.669 5.639 0 40 JKAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)Cc2ccccc2)cc1 223063267 MRWDYFMROMCVCI-SSEXGKCCSA-N 492.619 5.194 0 40 JKAB O=C(COc1ccc(Cl)cc1Br)Nc1nnc(-c2ccc(Cl)cc2)s1 223164962 FEWNZWOELXGVLS-UHFFFAOYSA-N 459.152 5.292 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 223317882 NXZZBADDHVAUQV-SFHVURJKSA-N 487.427 5.859 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 223498641 JEUHPMLSYTVLLE-UHFFFAOYSA-N 464.631 5.016 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223506593 RYZQYRMBDYFBGG-DHIUTWEWSA-N 479.531 5.459 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccncc1 223512180 LGVHWQRQUVZZJS-GOTSBHOMSA-N 491.414 5.672 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223525196 APBCQULIMQTXLY-QFIPXVFZSA-N 479.448 5.711 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc4ccccc34)ccc2C)c(C)c1 223529896 ASERELMCVGFACV-UHFFFAOYSA-N 488.609 5.375 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccccn1 223554190 WFAXYVQKLIIZTP-GOTSBHOMSA-N 481.408 6.216 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223613081 DDRIRUJSPPKIGX-VWLOTQADSA-N 466.666 5.647 0 40 JKAB CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 223667023 GOVSVOJXKDJOQV-UHFFFAOYSA-N 454.035 6.739 0 40 JKAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223669323 CEVNPZRBOAFPFU-LEWJYISDSA-N 476.385 5.184 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223751991 STBMPXRBSQIWBG-ZEQRLZLVSA-N 478.980 5.851 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)c1 223918807 OZJLZDZUIRDVSD-CLJLJLNGSA-N 498.608 5.371 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 223936043 IVHDQISXCFDSBW-JOCHJYFZSA-N 499.479 6.089 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)cc1 223944062 ISYIQAHXAZGKGY-KAYWLYCHSA-N 499.615 5.025 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 224000280 LHRLNHGFWCXHAS-GOSISDBHSA-N 477.432 5.629 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)cc1 224231601 NOTSPSJRUBZHTN-JWQCQUIFSA-N 457.624 6.620 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)ccc1C 224235650 FHQSVYUHRCTZFU-HHHXNRCGSA-N 477.048 5.666 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224473401 ZFKLWPXJHKZMCQ-RPWUZVMVSA-N 460.990 5.711 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(C)n3C)cc2)cc1 224733465 ZYZYJXBLNHOITQ-FTJBHMTQSA-N 470.598 5.707 0 40 JKAB Cc1ccc(CN(C(=O)CCSc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224734475 OXQUHPUGTGEAJF-JOCHJYFZSA-N 452.664 5.652 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 224835796 WCZMCWREMIBCSR-QGZVFWFLSA-N 451.394 5.096 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1 225050660 IJNHHQKJHSDMRA-SVBPBHIXSA-N 467.642 5.655 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225052079 VQKISRBPJLTHPX-SXOMAYOGSA-N 483.641 5.356 0 40 JKAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c1C 225127856 RQIKPZMCLIRMIP-DNQXCXABSA-N 496.080 5.945 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCCC1 225149302 NTJMURIFGKCBGY-FQEVSTJZSA-N 471.041 5.708 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1C 225153402 NZJOSRJDJIZOFQ-VSGBNLITSA-N 495.652 6.015 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1OC 225197153 ZHSHWARXBGLCPG-SXOMAYOGSA-N 498.608 5.876 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 225306921 IOQPLJQCVORMID-FQEVSTJZSA-N 473.803 5.662 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1 225430940 VTRSLDLWCPIZCY-MHZLTWQESA-N 493.047 5.584 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 225480233 GQQUINOTUVWFNC-UZLBHIALSA-N 495.845 5.203 0 40 JKAB CCCCn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccccc2c1=O 225529837 IVROPEVAMNWYOK-UHFFFAOYSA-N 460.481 5.558 0 40 JKAB CC1CCN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)CC1 225984130 AESOJIHMPAWIDA-UHFFFAOYSA-N 491.627 5.920 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@@]1(C)CC[C@@H]([C@H](CCC=C(C)C)C(=O)O)[C@]1(C)CC3 253589440 FIWGZIBLJWZUEA-SOSZXHAISA-N 498.748 8.115 0 40 JKAB CCCCC(F)(F)C(=O)CC[C@H]1[C@H](CCCCCCC(=O)O)C(=O)C[C@H]1O[C@H]1CCCCO1 256090896 KPXLSWFJVXGWOV-KLNOSBNDSA-N 474.585 5.703 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)NC(=O)c2ccc3c(c2)CC[C@](C)(Cc2ccccc2)O3)cc1 257287153 POTDPWAURLQIEV-MUUNZHRXSA-N 477.626 5.429 0 40 JKAB C[C@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CCc3cccc(Cl)c3)CC(=O)O)ccc2O1 257334720 YHCDQGSYRXPPPO-NDEPHWFRSA-N 495.978 5.114 0 40 JKAB CC[C@@H](C)CN1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 257339666 ZCRJZLPXGVRKQE-SKCUWOTOSA-N 471.085 6.204 0 40 JKAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 260759485 BIXBUQLHHZFNPE-PMACEKPBSA-N 487.449 5.123 0 40 JKAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N(Cc1ccccc1)Cc1ccccc1 408553657 ASKMLTBRKQFEDD-UHFFFAOYSA-N 483.033 5.357 0 40 JKAB CCCc1s/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(CC)c1-c1ccc(C)c(C)c1 408561987 MKWRJXCAUNLYCB-RQZHXJHFSA-N 468.619 5.573 0 40 JKAB CCOc1cc(C(=O)Nc2c(C)cccc2Cl)cc(Br)c1OCc1ccccc1 408617561 CPIRGDBCJONOIW-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(=O)(=O)c2ccccc2)c1 408622804 RIQASYOOJCGQBL-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CC=C[C@H](C)[C@H]2C1=O 408644174 GXFKOUWTYFQCOL-SFPRVHAESA-N 499.394 5.209 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)c1 408646885 QWKRIAMIQDFCLS-UHFFFAOYSA-N 488.584 6.003 0 40 JKAB COc1cccc(C(=O)[C@H](CC(=O)c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 408683167 KPIXEAKOXKEKIQ-QHCPKHFHSA-N 491.392 5.609 0 40 JKAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4C)cc3)oc12 408701707 DGCMHMQSQDTISM-UHFFFAOYSA-N 470.934 5.456 0 40 JKAB C[C@H]1[C@H]2C[C@@H](CC1(C)C)N(C(=O)Nc1ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c1)C2 408735729 VYOLWDFNNHGDBH-OPHFCASCSA-N 476.624 7.252 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)Cc2ccc(Cl)c(Cl)c2)cc1 409004124 ARYLIRIVDKLLGI-GOSISDBHSA-N 491.440 5.370 0 40 JKAB Cc1ccc(COc2c(Br)cc(Br)cc2CNc2cccc(C)c2C)cc1 409121437 ZVDULNDMIDQWIV-UHFFFAOYSA-N 489.251 7.328 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C1=O 409167422 KMBSAJXTDWTMIR-LZYBPNLTSA-N 470.150 5.248 0 40 JKAB O=C1S/C(=C\c2ccccc2Sc2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 409190989 XSUSOOJCMRJRBY-MOSHPQCFSA-N 458.391 7.386 0 40 JKAB CC(C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1Cl 409232270 NPLXQKQZOQBVGO-VCHYOVAHSA-N 465.358 5.456 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2)CO[C@H]1c1cccc(OCC(=O)NC2CCCC2)c1 585292502 JVZDEXFZZOBGED-NOOLENRPSA-N 456.026 6.295 0 40 JKAB Cc1ccc(C(=O)N2CCN(C(C)C)CCCN(C(=O)C3CCCCC3)c3c(C)cccc3C2)cn1 643569138 VQGYKINSRKFROF-UHFFFAOYSA-N 490.692 5.368 0 40 JKAB CN1CCC(N(C)C(=O)C2(Cc3ccc(-c4cccc(C(F)(F)F)c4)cc3)CCOCC2)CC1 2037838616 RJXIHNUMZUVFAM-UHFFFAOYSA-N 474.567 5.264 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccccc2)cc1 649449 CVHOMCUPJXORBV-UHFFFAOYSA-N 471.630 5.844 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1 786824 KCQXKKUHIBICOJ-UHFFFAOYSA-N 497.983 5.411 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(CCc1ccc(Cl)cc1)C(=O)C(F)(F)F 800195 JIQVIZYFTHARRA-GOSISDBHSA-N 458.933 5.135 0 40 JKAB O=C1C2=C(C(c3ccccc3)=NCCN2)[C@@H](c2cccc(F)c2)N1c1cccc(C(F)(F)F)c1 843899 OIPLTXYCDZCFOH-XMMPIXPASA-N 465.450 5.279 0 40 JKAB Cc1ccc(C(=O)Oc2ccc([C@H](O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 896452 FZGVEKPRDOIXJY-HSZRJFAPSA-N 461.558 5.163 0 40 JKAB in-man CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccccc1Cl 976297 YIKPADOFXWCOBO-UHFFFAOYSA-N 469.920 5.313 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(=O)C3CCCCC3)cc2C)nnc1-c1cccs1 1342521 ZQQQIOURHVGCDC-UHFFFAOYSA-N 483.663 5.585 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)sc3c2CCCC3)cc1 1362111 UUQPOROXLGTUFA-UHFFFAOYSA-N 491.632 5.066 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2ccc(Cl)cc2)s1 1365993 PDURMVUSWAXUQZ-SFHVURJKSA-N 458.933 5.795 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1ccccc1F 1408984 YKLYNOHWRPFQOH-ADXZGYQBSA-N 484.527 6.241 0 40 JKAB CC1(C)C[C@@]2(C[C@H](c3ccccc3)c3ccc(OCC(=O)c4ccccc4)cc3O2)NC(=O)N1 1441131 PTAUNZNILJWIMN-LXFBAYGMSA-N 456.542 5.041 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1cc(Cl)cc(Cl)c1 1746139 OTBNLULQJBQIFF-UHFFFAOYSA-N 459.423 7.463 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1)Nc1ccccc1 1781905 YFDWPCZPZKLFBW-SDNWHVSQSA-N 456.325 5.768 0 40 JKAB CC(C)c1ccc(OCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1816704 ORBRDFHHUDSGCP-UHFFFAOYSA-N 461.005 7.090 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc4c(c3c2)CCCC4)c1 1890059 OTLUHBAUVHJNOL-UHFFFAOYSA-N 465.615 6.231 0 40 JKAB COc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)Oc4ccc(OC)cc4)cc3)cc2)cc1 2069595 XSWYMTQKFRSJON-UHFFFAOYSA-N 454.478 5.809 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c3ccccc3n2)cc1 2088175 CVVWKDNNSSVFAQ-UHFFFAOYSA-N 469.610 6.317 0 40 JKAB Clc1ccccc1COc1ccccc1NCc1cccc(-c2nc3ccccc3s2)c1 2190418 WZANXMQXBNGTEM-UHFFFAOYSA-N 456.998 7.808 0 40 JKAB Cc1cc(C)c2nc(N3C(=O)c4oc5ccc(F)cc5c(=O)c4[C@H]3c3ccccc3)sc2c1 2228495 IUEUJTFGYXTEAA-JOCHJYFZSA-N 456.498 5.908 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)n2nc(SC)nc2N3)cc1 2253880 RJBADEQSUJZXML-ZEQRLZLVSA-N 472.545 5.708 0 40 JKAB Cc1ccc(Cn2c(N)c(C(=O)NCc3ccccc3Cl)c3nc4ccccc4nc32)cc1 2256748 MHGMXKQNGHBLPI-UHFFFAOYSA-N 455.949 5.107 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccc(Br)cc1 2284430 ZHIJBVLXKTWMHK-UHFFFAOYSA-N 455.337 5.021 0 40 JKAB CCCCCCc1cc(-c2nc(N)nc(C)c2-c2ccc(Br)cc2)c(O)cc1OC 2296329 VLNMQCLJWZDPCY-UHFFFAOYSA-N 470.411 6.301 0 40 JKAB COc1ccccc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3cc(C)ccc3n2)cc1 2299229 XLUMWOMFTQAQSY-UHFFFAOYSA-N 460.537 6.610 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc(OC)c3OC)sc2c1 2342581 OLLSDYKHQYVIMZ-QHCPKHFHSA-N 498.560 5.732 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccc(Cl)cc2)c1 2453461 XZEGIVAGHFZKBC-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(C=O)cc3)n(-c3ccccc3)n2)cc1C 2631548 WXVHODCSVCJDPE-UHFFFAOYSA-N 467.525 5.073 0 40 JKAB C[C@H](c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1-c1ccc(F)cc1)N(C)C 2664371 BGSHDDGNJLTPJP-GFCCVEGCSA-N 468.385 5.067 0 40 JKAB COc1ccccc1Cn1cc2c(-c3ccc(C)c(C)c3)nnc-2c2cc3c(cc21)OCCO3 2692213 VUDQBHUFKCSXOP-UHFFFAOYSA-N 451.526 5.648 0 40 JKAB COc1cccc(CNc2nc3c(-c4cccc(Br)c4)nnn3c3ccccc23)c1 2712925 RTWUGZYOVHOCAV-UHFFFAOYSA-N 460.335 5.328 0 40 JKAB O=C(CSc1ccccc1)O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 2726033 CBVIGWHGVBIGDF-OAQYLSRUSA-N 479.907 6.374 0 40 JKAB Cc1ccc(CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NCCc4ccccc4)C(=O)N23)cc1 2967423 BZFPSIREUXWOIL-VWLOTQADSA-N 496.636 5.026 0 40 JKAB CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(OC)cc2)c2ccccc12 3009785 SYTHEZFVRNVWKX-XHPQRKPJSA-N 466.537 5.657 0 40 JKAB CCCc1nc2ccccc2c(=O)n1CCCCCCn1c(CCC)nc2ccccc2c1=O 3144119 OLSNVJVBGSRHEP-UHFFFAOYSA-N 458.606 5.272 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)Nc1ccc(OC(F)F)cc1 3271606 GQEKYNQZVQHEBW-UHFFFAOYSA-N 494.466 6.142 0 40 JKAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cc(Cl)ccc1Cl 3343793 HTXVAISBWYBARE-UHFFFAOYSA-N 453.313 5.803 0 40 JKAB COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)cc(Br)c1OCc1ccccc1 3359429 MWXRSOTUGFTEMD-UHFFFAOYSA-N 470.319 5.060 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)Nc1ccc2c(c1)CCC2 3393771 RJXLSQAGRBOIGP-UHFFFAOYSA-N 476.001 5.318 0 40 JKAB CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)n1Cc1ccccc1)N(C)C 3552224 GLQYAJWGCYXPBL-QRWLVFNGSA-N 492.476 5.765 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccccc3n2)sc2c1CC[C@@H](C)C2 6159278 STOFMEBGVJRZFN-CQSZACIVSA-N 454.617 5.637 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)Nc1cccc(Cl)c1 6446342 PQZWVUCAJUGLSV-UHFFFAOYSA-N 469.397 5.896 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CCCCC2 8396309 GCSDMMDQLNNBBR-UHFFFAOYSA-N 484.621 7.050 0 40 JKAB O=C(N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 8435303 LZLUWJVPZAMWMC-TWSMWQQMSA-N 481.409 6.482 0 40 JKAB Cc1ccc(C(=O)N(C(=O)c2ccc(C)cc2)c2nc(-c3ccccn3)cc3ccccc23)cc1 8451283 NDRIAMCKWBIUGC-UHFFFAOYSA-N 457.533 6.401 0 40 JKAB CC(C)[C@H]1O[C@H](c2cccc(NC(=O)C(=O)c3c(-c4ccccc4)[nH]c4ccccc34)c2)OCC1(C)C 8892189 KIQQSTXFWQUDQP-PQHLKRTFSA-N 496.607 6.753 0 40 JKAB CCOc1cc(C(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc(OCC)c1OCC 8903622 ZMILPCYHMGAUQY-UHFFFAOYSA-N 472.563 5.310 0 40 JKAB CC(C)N(C(=O)Cn1c([C@@H](Sc2ccccc2)c2ccccc2)nc2ccccc21)c1ccccc1 9060454 WTDAKYBOGXQEQP-PMERELPUSA-N 491.660 7.360 0 40 JKAB Cc1sc2ncn(CC(=O)Nc3ccc(N4CCCCC4)cc3)c(=O)c2c1-c1ccccc1 9130989 PXADNHVLKUBVHN-UHFFFAOYSA-N 458.587 5.062 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(Br)cc2)c1 9159649 STKZUNVPSSGBDQ-NRFANRHFSA-N 461.315 5.317 0 40 JKAB Cc1nc(NC(=O)c2nc(SCc3ccccc3F)ncc2Cl)sc1C(=O)OCC(C)C 9206540 BNAAMWRRJBWZJT-UHFFFAOYSA-N 495.001 5.391 0 40 JKAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@@H](c1ccc(Cl)cc1)N2 9209439 PDANSFPEHRKEIY-JSXRDJHFSA-N 494.382 5.187 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccc(OC)cc2)cc1 9308137 KLRKADSJOJDYTA-UHFFFAOYSA-N 474.586 5.245 0 40 JKAB O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1c1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1 9360785 AKIOAGPAMZAYNN-HNNXBMFYSA-N 460.358 5.068 0 40 JKAB O=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9424681 YVRDOUXCRIGPGV-CQSZACIVSA-N 488.845 5.691 0 40 JKAB CCCOc1ccc(Br)cc1[C@@H]1NC(S)=NC(C)=C1C(=O)Nc1ccccc1 9434614 WXIYDBXLZFUBKG-IBGZPJMESA-N 460.397 5.081 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)cc1Cl 9439358 VKRLXZXLYAXVOL-UHFFFAOYSA-N 484.811 5.212 0 40 JKAB COc1ccc(OC)c([C@@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9488123 SDMFLDTVPAIRIB-LJQANCHMSA-N 487.295 5.163 0 40 JKAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(-c3ccccc3Cl)o2)c1 9592568 DFFYOIIUBHCZAK-HSZRJFAPSA-N 491.935 5.136 0 40 JKAB Cc1cccc(-c2nnc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)o2)c1 9619331 VUYUVIFKGKKTOA-UHFFFAOYSA-N 451.983 6.364 0 40 JKAB CS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1 9657605 IESDYSFQRYBQDL-UHFFFAOYSA-N 475.642 5.001 0 40 JKAB CCCCSc1nnc(-c2ccc(NC(=O)c3ccccc3C)cc2)n1Cc1ccccc1 9805694 PAUUZHJEZLOXPK-UHFFFAOYSA-N 456.615 6.446 0 40 JKAB CN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 9953125 WWPHYTRWXDEKCA-UHFFFAOYSA-N 458.990 5.603 0 40 JKAB C[C@@H](C(=O)c1ccc(Cl)cc1)[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 10059224 RCWLIGLKJBNXAH-XDBZFTIUSA-N 455.941 5.747 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)c2)cc1 10329388 VHTOXPJXOXLRGF-UHFFFAOYSA-N 491.613 5.111 0 40 JKAB COc1ccc(-n2c(-c3ccc(Cl)cc3)cnc2SCc2coc(-c3ccccc3)n2)cc1 12546250 GRSGXDDNIJERKU-UHFFFAOYSA-N 473.985 7.149 0 40 JKAB Brc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c1 12561664 QZNUGRAWIXIIRZ-GBXCKJPGSA-N 463.331 5.463 0 40 JKAB O=C(c1ccc(-n2nncc2-c2ccc(Br)cc2)cc1)N(c1ccccn1)c1ccccn1 12569568 QTGRQVTXCPLKDR-UHFFFAOYSA-N 497.356 5.465 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(C)n1Cc1ccccc1Cl 12600850 SNWKFBBAMLGULS-UHFFFAOYSA-N 478.021 5.770 0 40 JKAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1 12685854 XEXZDIAQGHMPIZ-UHFFFAOYSA-N 469.972 6.046 0 40 JKAB Cc1ccc(CCC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2C)c(C)c1 12786516 KYDSEGCPYHNSQQ-UHFFFAOYSA-N 456.995 5.637 0 40 JKAB CC(C)Cc1cc(C(=O)O[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c2ccccc2n1 12880585 IJYLQPIPTFDVHK-AREMUKBSSA-N 462.565 5.919 0 40 JKAB COc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)cc1 13118066 LZBVOYNTEGXCMD-KRWDZBQOSA-N 495.004 5.628 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CCC2 13150011 ISSDJKALTPJFHX-KNTRCKAVSA-N 468.578 6.277 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1OC 13497679 AIEYYBIYQNTNQN-XMMPIXPASA-N 484.643 5.203 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13500080 YMTFJSWJYUAEPL-VWLOTQADSA-N 476.669 5.923 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)c3cccc(Cl)c3)cnc2n1Cc1ccc(Cl)cc1 13509793 CTLJRATUOFASPN-UHFFFAOYSA-N 467.400 6.690 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1CN(Cc1ccccc1)c1ccccc1 13576823 CGEZOPRSIKMBRE-RAWLKHAVSA-N 470.572 5.543 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc(Cl)c1OCc1ccc(C)cc1 13616019 LZWXHOJRCHNXTR-MTJSOVHGSA-N 451.881 5.720 0 40 JKAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1Cl 13680288 KMJWYXGKCGZKJX-UHFFFAOYSA-N 475.825 5.136 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 13803840 ZYRXTCLITDHOAN-NJDAHSKKSA-N 488.849 5.290 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 13943777 SIYPQEWMOKITEZ-UHFFFAOYSA-N 463.267 6.406 0 40 JKAB Clc1ccc(-c2cc3ncnc(NC[C@H](c4cccs4)N4CCOCC4)c3s2)cc1 14074931 JXJHGAAZNFPBIT-GOSISDBHSA-N 457.024 5.559 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)cc1OC 14125075 INDSCQBRAMBFKY-UHFFFAOYSA-N 493.379 5.249 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1SCC(=O)N1CCCC1 14181053 CFFGOBCCRBXFRY-UHFFFAOYSA-N 473.623 5.930 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCc2sccc2[C@H]1c1cccs1 14184967 LCNZDAJZNYZQQW-QHCPKHFHSA-N 492.695 5.593 0 40 JKAB Cc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)c3)nn12 14273221 KINMFHFABYPVAD-UHFFFAOYSA-N 470.341 5.980 0 40 JKAB COc1c(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc2ccccc2c1Br 14278703 MXKCJEPXDWIWJT-UHFFFAOYSA-N 494.772 6.748 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1OC 14278818 HLLDTHPYPRKAND-UKTHLTGXSA-N 487.383 7.043 0 40 JKAB COc1ccc(C2=NN(c3ccc(Cl)c(Cl)c3)[C@H](c3ccc(OC)c(OC)c3)C2)cc1 16044450 MVLFWXKDRGCKNG-QFIPXVFZSA-N 457.357 6.375 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)cc1OCC 16044997 IVJXHEGOXMVDFJ-VXILIDJTSA-N 461.646 6.508 0 40 JKAB Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 16362585 SYILTFCBINARFR-UHFFFAOYSA-N 477.414 5.626 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc([C@H](C)CC)ccc4o3)c2)cc1 16678257 DBDDVTLXOPTAOG-GOSISDBHSA-N 487.625 6.924 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(C(C)C)cc3)CC2=O)cc1 16903178 IRYIGIXFSORAIQ-NOZRDPDXSA-N 483.612 5.429 0 40 JKAB COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1 16944605 JZVICXJPGWRFNP-UHFFFAOYSA-N 490.391 5.567 0 40 JKAB COc1ccc([C@]2(O)c3cccc(Cl)c3[C@@](O)(c3cccs3)c3cccc(Cl)c32)cc1 16949809 YMMWOIXDGZPPIO-DQEYMECFSA-N 469.389 5.945 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Oc3ccccc3)cc2)cc1C 17207186 WEPLQLPIFJQINV-UHFFFAOYSA-N 496.592 6.583 0 40 JKAB CC(C)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)n2)cc1 17244735 PJLNVCJAOHKBRW-KDURUIRLSA-N 497.686 5.852 0 40 JKAB CC(C)c1ccc(Nc2nnc(SCC(=O)NC3CCN(Cc4ccccc4)CC3)s2)cc1 18275104 BWMIZIPNHFQQCZ-UHFFFAOYSA-N 481.691 5.278 0 40 JKAB CCOC(=O)c1c(NC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2c1CCCC2 18282518 ANZSUUBQMCNMDL-CBKSTNSXSA-N 480.468 5.866 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3CC)nnc2-c2ccncc2)cc1 19823321 JNTRHGLKANGCRQ-UHFFFAOYSA-N 473.602 5.330 0 40 JKAB c1ccc(C(c2ccccc2)N2CCN(c3nc(-c4cccc5ccccc45)cs3)CC2)cc1 19943881 NNMSVQNVNTXAFN-UHFFFAOYSA-N 461.634 6.875 0 40 JKAB Cc1cc(-c2csc(NC(=O)Cc3ccc(OCc4c(C)noc4C)cc3)n2)c(C)s1 20015447 HPQNCXBBULBWQK-UHFFFAOYSA-N 453.589 5.853 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)NC12CC3CC(CC(C3)C1)C2 20352807 UEHSJTDXFCYOJK-NSCUHMNNSA-N 469.217 5.318 0 40 JKAB Cc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c2ccccc2)cc1 20459509 MXMSIIVZJWIGRG-HHHXNRCGSA-N 476.642 5.243 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1 20459939 WEQDDNJTMOUPHA-JOCHJYFZSA-N 466.603 5.041 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 20489722 NRYSAEZIHDSKLG-JOCHJYFZSA-N 456.995 5.111 0 40 JKAB C[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1c(F)cc(Br)cc1Br 21303394 UIOHEFLCZSSPFU-NSHDSACASA-N 467.132 5.910 0 40 JKAB Cc1ccc(Cl)c(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1Cl 21763187 ZTXJYYLPBIUDMT-UHFFFAOYSA-N 490.309 5.114 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc(OC)cc2)cc1 22564861 GYBIPIWDBBOGPK-UHFFFAOYSA-N 458.341 6.026 0 40 JKAB O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1cccc(OCc2ccccc2)c1 22707278 OQTUYZVQCVZGSK-UHFFFAOYSA-N 470.981 7.448 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)c2ccco2)cc1 22713471 BEJHIXRRKPOKEW-UHFFFAOYSA-N 477.369 5.485 0 40 JKAB Cc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)c3c(-c4ccccc4Cl)noc3C)sc2c1 22889770 HDBKITODJWVAHZ-INIZCTEOSA-N 467.978 6.047 0 40 JKAB Cc1ccc2sc(N(Cc3ccccc3)C(=O)CSc3nnc(C4CC4)o3)nc2c1C 24988091 CFGKCGYCPNQBGF-UHFFFAOYSA-N 450.589 5.499 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1cccs1)C(=O)Nc1cccc(C(F)(F)F)c1 26771288 GBLJSEZOZDXTRI-UHFFFAOYSA-N 484.421 6.447 0 40 JKAB Cc1ccccc1C(=O)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 27018902 RVETUXKZIFUXQR-UHFFFAOYSA-N 453.869 5.703 0 40 JKAB COC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 27561751 HMGUIDLYVSLPJS-XMMPIXPASA-N 465.336 5.860 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)c(Cl)c2)cc1 30851559 GPKIXRHJXVGBSC-HSZRJFAPSA-N 454.979 5.257 0 40 JKAB Cc1cccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(Cl)c(C)c3)CC2=O)c1 31903617 RMGUTFXYZITVGW-IRLDBZIGSA-N 490.003 5.267 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 32124613 PYRHEOVPHYGROP-UHFFFAOYSA-N 480.608 6.694 0 40 JKAB CC(C)c1cc(I)ccc1NC(=O)Cn1ccc2cc(Br)ccc21 32124991 QFLGEJCCIMDBEP-UHFFFAOYSA-N 497.174 5.771 0 40 JKAB CCc1cccc(NC(=O)c2scc(-c3cccc(F)c3)c2S(=O)(=O)N(C)c2ccccc2)c1 32984604 XUMODNIHQUJGNB-UHFFFAOYSA-N 494.613 6.194 0 40 JKAB Cc1ccc(NC(=O)COc2cccc(/C=C3\NC(=O)N(Cc4ccccc4Cl)C3=O)c2)cc1C 33615195 OSAJWURKTKUUGU-OYKKKHCWSA-N 489.959 5.067 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(Cl)c3N3CCCC3)o2)cc1C 33736698 JJYYCKFXCKENON-UHFFFAOYSA-N 453.995 5.944 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1C 34759555 WQTMRVXPDUQCJJ-ZRBLBEILSA-N 467.352 5.661 0 40 JKAB O=C(NCc1ccc(F)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 38753216 PEWQJTBLRYEWQZ-DEOSSOPVSA-N 454.954 5.183 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccccc1Cl 39857489 UHCHYJGVUOKVNO-UCQKPKSFSA-N 481.957 6.177 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)n1Cc1ccccc1 40159130 GRABIDXIQBMKON-OAQYLSRUSA-N 494.620 6.681 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)Nc1ccc(Cl)c(Cl)c1 58960087 QJPDVVAWPXHZEK-UHFFFAOYSA-N 492.737 6.853 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(-c4ccccc4)cc3)sc2c1 59497935 RWHNGRUAWOAAAG-UHFFFAOYSA-N 494.641 7.499 0 40 JKAB CCc1ccc(-n2cc(-c3nc(-c4ccc(OCc5ccccc5)cc4)no3)c3ccccc3c2=O)cc1 67245353 JVBXXMOONAJOOC-UHFFFAOYSA-N 499.570 6.849 0 40 JKAB CCOc1ccc(-c2noc(-c3cn(-c4cccc(Cl)c4)c(=O)c4ccccc34)n2)cc1OC 67245456 VKBMQIDPFDHRJV-UHFFFAOYSA-N 473.916 5.768 0 40 JKAB COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)c1nnc(C)o1 68711589 CXHXNWXGLIGDQF-SFHVURJKSA-N 499.596 6.067 0 40 JKAB Brc1ccc(-c2nc(-c3ccc(-n4nncc4-c4cccs4)cc3)cs2)cc1 69527671 CWSOLNCJBMMGSD-UHFFFAOYSA-N 465.401 6.549 0 40 JKAB CC(C)(C)C(=O)N1CCc2nc(-c3ccncc3)nc(Nc3ccc(F)cc3C(F)(F)F)c2C1 72341357 DZVZAZLYJFZFQE-UHFFFAOYSA-N 473.474 5.371 0 40 JKAB C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 89553052 ZXMMZGLBCBZYHY-STQMWFEESA-N 486.325 5.262 0 40 JKAB Cc1ccc(-c2ccc(N3CCC[C@@H](C(=O)Nc4ccccc4Br)C3)nn2)cc1C 96097166 AMCWSBCVIQPLMY-LJQANCHMSA-N 465.395 5.378 0 40 JKAB COc1ccc([C@@H]2c3c(ncn(Cc4ccco4)c3=N)Oc3ccc4ccccc4c32)cc1OC 100972818 GDHOAMPNIFXECA-DEOSSOPVSA-N 465.509 5.460 0 40 JKAB COc1ccc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(O)=C32)c(OC)c1OC 102739863 OZJUJEIBZTYYJG-ZUOKHONESA-N 482.924 5.378 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(N(CC)CC)cc3)CC(O)=C2[C@H]1c1ccco1 102794822 ULAXMDVHJOMESA-IIMAJNMQSA-N 483.612 7.086 0 40 JKAB CCOc1ccccc1NC(=O)C(=O)[C@H](C(=O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 102915459 OJOOTGVNBJKFNB-LSYYVWMOSA-N 493.515 5.157 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccccc4)N4c5ccc6ccccc6c5C=C[C@@H]4[C@@H]3C2=O)c(C)c1 104104246 UYDRRVYKOISVMA-ATIZSFMBSA-N 498.582 5.729 0 40 JKAB CC(=O)OC[C@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 118918053 SYAZYBRDBNTORM-RVGNKCLJSA-N 498.704 6.759 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223181455 NIWIUIYSZHRRTK-JOCHJYFZSA-N 477.048 6.196 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223303626 XUSTWBFUGUMYMP-NDEPHWFRSA-N 470.657 6.239 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 223315290 IHOLYPKQSLCGTG-VWLOTQADSA-N 479.020 5.112 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 223330951 YMAPVZBRDKDVDQ-FQEVSTJZSA-N 453.435 5.337 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(=O)(=O)c2ccccc2)cc1C 223472144 GGWVTFQTNZYBGC-UHFFFAOYSA-N 485.609 5.123 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c2cccc(C)c2)cc1 223544294 CVHZXJDTIHKHSJ-UHFFFAOYSA-N 484.577 6.037 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)(C)C)ccc2C)c(C)c1 223690724 RFQSTTACJANYDJ-UHFFFAOYSA-N 494.657 5.519 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223793966 GUBFICXLFUDXMP-LJQANCHMSA-N 459.055 5.358 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC1CCCC1 223903801 MAYBMLQLKVXCSC-SFHVURJKSA-N 493.500 6.011 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)c1 224318252 OICJUCCKNIMPQX-IZZNHLLZSA-N 483.593 6.142 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224320723 LAFWKURASXYCDB-VSGBNLITSA-N 466.654 6.592 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1 224408564 SFTRAMPEVHWTNC-HSZRJFAPSA-N 493.431 5.247 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 224445124 DNCLXSRZKLCNQU-GOTSBHOMSA-N 494.389 6.420 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccccc3C(C)C)c2)cc1 224571345 SDEOUDSSMCESMD-UHFFFAOYSA-N 489.612 6.997 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c2ccccc2O1 224595887 AXMGTOMBVJCXDU-XMMPIXPASA-N 492.641 5.465 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)ccc1Cl 224663517 SNVKWQXBVVYFLW-KRWDZBQOSA-N 463.405 5.157 0 40 JKAB Cc1cccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224721599 GHFVTYPKSONGDH-OAQYLSRUSA-N 471.041 5.674 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1cc(Cl)cc(Cl)c1 224735674 IKUYGDHQGYQFFN-UHFFFAOYSA-N 491.396 6.078 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2SC)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224806656 CWGCOQXOTFSZMU-UHFFFAOYSA-N 488.606 5.165 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224868760 WNBRZOVVINUMBA-AREMUKBSSA-N 479.020 5.056 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 224876373 DGGVPEVKGSYINJ-QHCPKHFHSA-N 493.475 6.075 0 40 JKAB Cc1ccc(C(=O)NCCSCc2c(Cl)cccc2Cl)c(I)c1 225015365 DTUDXANPNHITCD-UHFFFAOYSA-N 480.198 5.570 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 225157955 DSODRMUXNXBERQ-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 225182505 LUYPXOWLBAZJMT-GOSISDBHSA-N 471.022 5.811 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 225246919 XFSMAFYASICFKI-QHCPKHFHSA-N 479.423 5.931 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 225274451 TZOZSBJVDIGYAM-CVEARBPZSA-N 485.452 5.698 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 225309724 DHMONLOLVOOFNV-IRXDYDNUSA-N 451.394 5.013 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 225310515 CYYYFBQPWZUJPT-SJLPKXTDSA-N 465.421 5.321 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1 225335656 ABQHCVUPKAYBDR-RPBOFIJWSA-N 455.587 5.232 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 225353377 VOLBUGSJJOMIJI-LOSJGSFVSA-N 490.032 5.885 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1C 225620204 PUJCVZPSBRVBBP-RUZDIDTESA-N 481.061 5.268 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225645322 CVZCSUNADPPMOH-KRWDZBQOSA-N 465.421 5.438 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 225685261 XBQXFQYIPDSETL-CYFREDJKSA-N 493.475 6.183 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)ccc1OCC(C)C 225780035 KZIOSHYALRXNKO-UHFFFAOYSA-N 494.415 5.892 0 40 JKAB CC(C)(C)c1cc(-c2csc(=Nc3ccccc3)n2Cc2ccccc2)cc(C(C)(C)C)c1O 252677639 ZKBBSDMNWALVOS-UHFFFAOYSA-N 470.682 7.798 0 40 JKAB CC(C)Cn1nc(-c2cc(CC(=O)O)ccc2OCc2cccc(Cl)c2)cc1-c1cccc(F)c1 257233652 GQCZJKBHVNOMBK-UHFFFAOYSA-N 492.978 6.872 0 40 JKAB COc1ccc(-c2nccc([C@H]3CCCN3C(=O)c3cccnc3Oc3ccc(C)nc3)n2)cc1 257266420 MCYRCRMHVVJTKU-XMMPIXPASA-N 467.529 5.020 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3ncccc13)C2)C1(Cc2ccc(F)cc2)CCOCC1 257274971 NNLMNFZMNBAQOI-UIOOFZCWSA-N 472.604 5.726 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(C(C)C)cc2)O3)cc1 257282714 OUYDGJYJLOTNTO-SSEXGKCCSA-N 471.597 5.782 0 40 JKAB Cc1cc(C)n(-c2cccc(C(=O)N3CCC[C@@H]3c3cccc(Cc4ccccc4F)n3)c2)n1 257305276 SPGAWLNPWIUHQD-HHHXNRCGSA-N 454.549 5.591 0 40 JKAB COCCC(=O)N[C@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cccc(Br)c2)C1 257331087 XRHTYAICTDWYCO-URVUXULASA-N 466.803 5.607 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)C2)c1 260828375 OSNBPFZZPADYMW-FQEVSTJZSA-N 499.032 5.789 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@H](C)C3)c(Cl)c2)n1C 260916256 IDBBBVPXCBTEQR-NKSQBKDSSA-N 494.108 6.041 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 260947474 VWYQOAJOQUKEAL-OAQYLSRUSA-N 485.049 5.646 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(=O)(=O)c1ccccc1 408603107 FGJVSHONRHYYHW-UHFFFAOYSA-N 496.938 5.755 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C 408621671 LVVIKHBYVKEESC-UHFFFAOYSA-N 485.005 5.116 0 40 JKAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408641107 KKKSWZJWDHBFCH-NRFANRHFSA-N 470.956 6.586 0 40 JKAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 408678022 DHHHNGXKJOCNSH-OAQYLSRUSA-N 488.993 5.254 0 40 JKAB O=C(Nc1ccc(F)cc1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408696026 VFKCXIXBJXPVJX-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB C[C@@H]1[C@H]2C[C@@H](CC1(C)C)N(C(=O)Nc1ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c1)C2 408735730 VYOLWDFNNHGDBH-PBXXJUDPSA-N 476.624 7.252 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2s1 408750893 TUWOAHSWSRERFW-MSOLQXFVSA-N 497.642 5.473 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)O)cc3s2)c1 408751023 VMSBYLGZMOPGIM-QZTJIDSGSA-N 483.615 5.165 0 40 JKAB COc1cc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccc(C)cc3)s2)cc(OC)c1OC 408829410 NXSAOAIXPCVJPB-UHFFFAOYSA-N 460.555 6.064 0 40 JKAB O=C1OC(c2sc3ccccc3c2Cl)=N/C1=C/c1ccccc1OC(=O)c1ccccc1 408842035 HYQLXQMTRHOGBR-NBVRZTHBSA-N 459.910 6.118 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2c(Cl)cccc2Cl)cc1 409004835 FEFHDFPJSAURET-UHFFFAOYSA-N 495.472 5.499 0 40 JKAB Cc1c(F)cccc1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 409013442 KKSZASZYBMXWQF-UHFFFAOYSA-N 470.353 5.566 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(I)cc3)cc2)C1=O 409056385 QYOKTHIMVNSMSS-UYRXBGFRSA-N 493.366 5.707 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 409101827 ZAUMZLRTSWPFCV-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc21)N1CCCCC1 409123172 FPRAJDLYVGEDEJ-BWAHOGKJSA-N 487.625 5.323 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 409176141 IKMNCFMFGAFSRK-UHFFFAOYSA-N 452.506 5.981 0 40 JKAB Cc1ccc(NC(=O)CCC(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1Cl 409182031 HRIOQXGGKYNZCO-RUZDIDTESA-N 470.352 6.188 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C2=O)c(C)c1 409182600 NEVOGUZFTRBYPU-OYKKKHCWSA-N 490.556 5.697 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CCc4ccccc4)C3=O)cc2)cc1 409211497 NMCWJTRUPMCUOV-JJIBRWJFSA-N 472.566 5.292 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4F)c(Br)c3)C2=O)cc1 409236476 GVMOBBBIZKSCEY-LPYMAVHISA-N 495.348 5.569 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C1=O 409275003 RWFSWFJCAMZTGL-QFEZKATASA-N 499.567 5.812 0 40 JKAB CN1CCCCN(C(=O)C2(c3ccc(F)cc3)CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562535 YWZUHUPSTJHTOJ-VPUSJEBWSA-N 492.635 5.722 0 40 JKAB CCCN1CCCCCCCN(C(=O)CCC(F)(F)F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583282 NUOLLDBTKCXGMC-VWNXMTODSA-N 496.614 6.364 0 40 JKAB Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)C4(c5cccc(C)c5)CCOCC4)C3)n2)c1 2037846165 SHDQLZXQZBDEIW-HSZRJFAPSA-N 471.601 5.340 0 40 JKAB O=C(c1ccccc1CN1CCCCC1)N1CCC2(CC1)CO[C@@H](Cc1cccc(F)c1)C2 2037846197 UZVNSPHNTVKCME-VWLOTQADSA-N 450.598 5.066 0 40 JKAB Cc1cc(C(F)(F)F)c2c(N)c(C(=O)N3c4ccccc4Sc4ccccc43)sc2n1 688343 GOSFULNLVUZQNJ-UHFFFAOYSA-N 457.502 6.649 0 40 JKAB CC(C)(C)NC(=O)Cn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2ccccc21 1340650 INUCJQZIWCVCQF-UHFFFAOYSA-N 498.652 5.507 0 40 JKAB COc1ccc(/C=C/C(=O)Oc2ccc3c(=O)c(Oc4cccc(C)c4)c(C(F)(F)F)oc3c2)cc1 1790975 SHZVWBHXMOZQGI-MDWZMJQESA-N 496.437 6.540 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CC[C@@H](C)C2 2091807 RRZUGGIIIAACCH-GFCCVEGCSA-N 456.391 5.762 0 40 JKAB CCCCc1nc(SCC(=O)Nc2ccccc2Cl)c2c3c(sc2n1)COC(C)(C)C3 2318165 YBTLXAHDXDQNRE-UHFFFAOYSA-N 476.067 6.269 0 40 JKAB Cc1cccc(-n2c(S[C@@H](C)C(=O)NCc3ccccc3)nc3sc4c(c3c2=O)CCC4)c1 2320022 WEKNLOOMJBJGNM-KRWDZBQOSA-N 475.639 5.041 0 40 JKAB Cc1ccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)cc1 2347794 JTKRRLHNQIKWJY-UHFFFAOYSA-N 475.661 7.816 0 40 JKAB COc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 2418169 KMVBAYABYRWXMT-JOCHJYFZSA-N 475.570 5.218 0 40 JKAB Nc1c(C(=O)OC[C@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(Oc2ccccc2)cc1 2428610 OHUBMLPZPZMBMF-OAQYLSRUSA-N 480.524 5.284 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)s1 2627870 YQXUJIIWYOGTRY-UHFFFAOYSA-N 468.604 5.715 0 40 JKAB O=C(NCc1cccc(Cl)c1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 2647620 CHDRZVZLFWSUCM-UHFFFAOYSA-N 468.884 5.090 0 40 JKAB O=C(CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCc1ccc(Cl)cc1 2973893 AHHVVZZIPPMZQV-UHFFFAOYSA-N 494.842 5.352 0 40 JKAB CCN(C(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1)c1cccc2ccccc12 3217427 JROLTICUTHGAAI-HXUWFJFHSA-N 470.594 5.646 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)CSc2nnc(NC3CCCCC3)s2)cc1 3259123 UMGBJMSDFNKAEF-UHFFFAOYSA-N 481.691 6.560 0 40 JKAB CC[C@H](C)CCCNc1nnc(SCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)s1 3265946 OVOGPEWUBCOEHG-QMMMGPOBSA-N 454.490 5.203 0 40 JKAB S=C(NCc1ccccc1)Nc1ccc(Oc2ccc(NC(=S)NCc3ccccc3)cc2)cc1 3275716 SSZNNPAIBYLKBQ-UHFFFAOYSA-N 498.677 6.452 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)O[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1 3279472 LLMDBQRHKBBFJW-MUUNZHRXSA-N 480.520 6.133 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nnc2-c2ccccc2)cc1C 3282609 QVQUUDOBIFUGQJ-UHFFFAOYSA-N 484.412 5.984 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2cc(Cl)ccc2Sc2ccccc2)C(C)C)cc1 3332090 RFPADMICOVAMOH-QHCPKHFHSA-N 489.062 5.741 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1ccc(Cl)c(Cl)c1 3343507 JAMAELAJRGFQDN-UHFFFAOYSA-N 458.168 5.272 0 40 JKAB Cc1ccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(COc5ccccc5)nn24)CCCC3)cc1 3772541 GCEDHSUIVMXRFX-UHFFFAOYSA-N 492.648 6.814 0 40 JKAB COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc(OC)c1OC 4787100 BWQNRLYXWQHKBS-AREMUKBSSA-N 498.583 5.607 0 40 JKAB c1ccc(COC[C@H]2O[C@@H](c3ccccc3)C[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 5856443 PWGCIYZSXZNVPZ-XEXPGFJZSA-N 494.631 6.904 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3c4[nH]c5cc(C)ccc5c4[C@H]4CC[C@@H](C(C)(C)C)C[C@@H]4[C@H]3C2=O)cc1 5941047 VPHKEKRMCHXCGE-WRRQOXFISA-N 470.613 6.318 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCCC3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1 6301273 QEKGXWXAEKKRME-UHFFFAOYSA-N 459.011 5.322 0 40 JKAB Fc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Br)s3)cs2)cc1 8426061 UTSWFWYEZIUVLB-INIZCTEOSA-N 490.448 7.190 0 40 JKAB COc1ccc(C(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2OC)cc1 8432353 SUVILKJGGWPDOB-JOCHJYFZSA-N 465.347 5.458 0 40 JKAB O=C(c1ccc(Cl)cc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccccc1 8439117 ZOCLWKZVIZZWBM-UHFFFAOYSA-N 465.958 6.001 0 40 JKAB CCCc1oc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2c1C(=O)OCC 8439269 DQBFTENQKTYJAX-UHFFFAOYSA-N 456.347 5.670 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)N2CCS[C@H]2c2cccc(OCc3ccccc3)c2)cc1 8439640 ZVIZTPZYTZRAPS-VWLOTQADSA-N 467.656 5.999 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 8452091 RSLBKGFNGLHPDH-HHHXNRCGSA-N 476.667 5.432 0 40 JKAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2cccc3ccccc23)cc1 8753055 CNDSXDUBNLQUSX-AREMUKBSSA-N 495.604 5.380 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)n1CCc1ccccc1 8754770 QZFXICKQWLVOIR-UHFFFAOYSA-N 488.613 5.319 0 40 JKAB COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F)c1ccccc1 8825025 YKIYDIRXEHUNGZ-NBVRZTHBSA-N 489.877 6.090 0 40 JKAB C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 8829493 DCGUKHULKAAOPB-QBLSGNHRSA-N 474.726 5.680 0 40 JKAB biogenic,in-vitro Cc1ccc(NC(=O)Cn2c(CSc3ccccc3Cl)nc3ccccc32)cc1Cl 8855349 MEIUYBIWXXFUDW-UHFFFAOYSA-N 456.398 6.583 0 40 JKAB CC(C)(C)C(=O)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC(=O)C(C)(C)C)cc2)cc1 8895596 HKFZFKPKWFXOEU-UHFFFAOYSA-N 458.598 6.944 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc4c(Br)cccc34)c2C(N)=O)C1 8901365 QKCGEYSRGZTLDB-ZDUSSCGKSA-N 485.447 6.166 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](CC3CCCCC3)N1C(SCc1ccccc1Cl)=N2 8925838 IRLJWPAUDDUVEY-OAQYLSRUSA-N 498.048 6.220 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9187550 BTAVLCSBJGBRQQ-QHCPKHFHSA-N 486.524 6.080 0 40 JKAB O=C(c1cccc2ccccc12)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3 9273147 GCHWKUCARXQMCS-UHFFFAOYSA-N 453.523 5.463 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1 9281622 POQHVBKLLAVCQL-QHCPKHFHSA-N 457.493 5.634 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)c1 9365106 AMSUKMCWCFLRCS-UHFFFAOYSA-N 474.611 5.805 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N(C)[C@H](C)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 9366575 CTXZJJFWKDSLMY-UXHICEINSA-N 481.641 5.265 0 40 JKAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCc2cccc(F)c2)cc1 9382882 YEOWLMKWTPAKBX-UHFFFAOYSA-N 478.574 5.132 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@]3(c3ccccc3)C2=O)cc1 9427521 LMVBGQWMUPPPGU-QYDYLWNGSA-N 490.559 5.458 0 40 JKAB CCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3ncc(C)s3)ccc2c1=O 9481859 ACEAKBVBVDADKX-UHFFFAOYSA-N 466.515 5.075 0 40 JKAB C[C@@H](CCc1ccc(O)cc1)NC(=O)[C@@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9514473 QIWGOKXFXGDQPQ-DLBZAZTESA-N 493.654 5.116 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)N(c2ccccc2)c2ccccc2)c1C 9581381 YTKCUXQLAUMPEE-UHFFFAOYSA-N 478.548 6.077 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(COc5ccc(Cl)cc5)nc4c32)cc1 9584080 LCESOHNHHYHMSW-HSZRJFAPSA-N 486.915 5.357 0 40 JKAB Cc1sc(NC(=O)C(C)(C)C)c(C(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)c1C 9635018 NJHHYXXWVPGGMF-JTQLQIEISA-N 472.394 5.235 0 40 JKAB COc1cc(C(=O)Nc2ccc3oc(-c4ccc(C(C)C)cc4)cc(=O)c3c2)cc(OC)c1OC 9660268 FUXMYNPQMVEMHD-UHFFFAOYSA-N 473.525 5.862 0 40 JKAB biogenic CCC(=O)N(c1nnc(S[C@@H](C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)s1)C1CC1 9671647 BYYCPBIZODONHZ-HXUWFJFHSA-N 487.050 5.877 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(N2CCCCC2)cc1 9712436 QRAQPRPXRNJPFX-UHFFFAOYSA-N 470.602 5.050 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)N1CCc2ccccc2C1 9729533 OYHVVXDMRBYLCK-IBGZPJMESA-N 472.589 5.198 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)[C@H]1CCCc2ccccc21 9778365 PNGZVNZWJUOWQU-DEOSSOPVSA-N 469.614 5.017 0 40 JKAB C[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 9780888 PAHKVTMROASHBS-RGYTYGDFSA-N 461.315 5.865 0 40 JKAB CCOC(=O)c1cc(NCc2ccc(OCc3ccccc3C)c(OC)c2)ccc1N1CCOCC1 9907743 NHOYRGLBHYNEQZ-UHFFFAOYSA-N 490.600 5.208 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4cccs4)cc2)N3)C1 10059373 FFMNMLYKTYEOHR-BTYIYWSLSA-N 466.628 6.609 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 10110471 JVOMRDURLRLCNQ-UHFFFAOYSA-N 498.648 5.753 0 40 JKAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2)c1 10314467 HGFADBRNPASHON-UHFFFAOYSA-N 496.629 5.373 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2ccccc2F)cc1 10332841 ZEIANPCKBCDZTG-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3cccc(OC(C)C)c3)cc2)S(C)(=O)=O)c1 10433994 HDTYNIXDPYBASF-UHFFFAOYSA-N 452.576 5.001 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)CCS(=O)(=O)c4ccc(C)cc4)n3)oc12 10750522 XMLWNIIVFAOSOV-UHFFFAOYSA-N 470.572 5.066 0 40 JKAB CCOc1cccc2c1O[C@H](c1ccc(C(=O)OC)cc1)N1N=C(c3cccc(OC)c3)C[C@@H]21 12195746 ZEYUXIUTLKEMRU-JYFHCDHNSA-N 458.514 5.123 0 40 JKAB CCc1ccccc1NC(=O)c1sc2nc(-c3ccc(OC)cc3)cc(-c3ccco3)c2c1N 12249977 TWRKOYFTKKSJQG-UHFFFAOYSA-N 469.566 6.629 0 40 JKAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccc(Cl)cc3Cl)c3ccccn23)cc1 12342138 SJGRAPDFWASBMS-UHFFFAOYSA-N 454.313 5.320 0 40 JKAB CC(C)(C)c1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(c3ccccc3)N(C3CCCCC3)C2=O)cc1 12401048 QWYGBTUBROEAQS-AREMUKBSSA-N 485.550 5.594 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 12549131 SWBZHQRVGSBKCU-UHFFFAOYSA-N 483.420 7.363 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1 12639376 QBKGFCMKBGQQCX-UHFFFAOYSA-N 457.603 5.013 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)Nc4cc(Cl)ccc4N4CCCC4)CC3)c2c1C 13027437 CZUMMIZWDGAURU-UHFFFAOYSA-N 470.042 5.417 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(Cl)cc1)Nc1cccnc1Cl 13097444 IHPWBCAVZSKMQR-UHFFFAOYSA-N 491.787 5.472 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3ccccc3)c2C)cc1 13109439 ZBUFWLZMMVPVMG-UHFFFAOYSA-N 468.557 5.321 0 40 JKAB CN(C)c1ccc([C@@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)c2c[nH]c3ccccc23)cc1 13132174 LMPUGVHUDVXAQL-GDLZYMKVSA-N 473.620 6.392 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 13497925 RDKZMTVNAZEMNN-HHHXNRCGSA-N 476.642 5.518 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500630 XRPWNQMCCLYIJX-AREMUKBSSA-N 470.621 5.013 0 40 JKAB Cc1cccc(C(=O)N2CCc3cc(-c4nc(NC(=O)CN5CCCCCC5)sc4C)ccc32)c1 13564984 ZQDFJTSWWNTFQZ-UHFFFAOYSA-N 488.657 5.444 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2ccccc2NC(=S)Nc2ccccc2)c2ccccc2)c1 13578933 KKHCBMSAYXOAIN-HHHXNRCGSA-N 497.689 7.584 0 40 JKAB COC(=O)C1=NN(c2ccccc2)[C@@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 13658554 WQMOOORXYBRAHQ-VWLOTQADSA-N 474.973 5.514 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@@H](C)Oc1ccccc1Cl 13870820 ZOBWNBFVQNPIGY-GFCCVEGCSA-N 485.824 6.129 0 40 JKAB O=C(Nc1ccc2nc(SCc3cccc(Br)c3)sc2c1)c1ccc(F)cc1 13879984 VHBPPTGHCKSVBJ-UHFFFAOYSA-N 473.392 6.743 0 40 JKAB Cc1ccc(-c2c([C@H]3c4ccccc4C(=O)N3Cc3ccc(F)cc3)c3ccccc3n2C)cc1 13942415 FFTOXORUVDGBFM-SSEXGKCCSA-N 460.552 7.038 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 14009310 IGTXXNREORALKJ-LJQANCHMSA-N 469.412 5.695 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc1 14270865 HBSRVXDDRXOSBQ-UHFFFAOYSA-N 459.571 6.027 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 15223694 HNJICQHIVMVAER-TVNKHIRZSA-N 491.587 5.801 0 40 JKAB Cc1cc2c(cc1Br)C(=O)[C@@](CN1CCCCC1)(Sc1ccc(Cl)cc1)CO2 15229092 ZOFSPLQYCSXNQB-QFIPXVFZSA-N 480.855 6.003 0 40 JKAB COc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)ccc1OCC(=O)Nc1ccccc1Cl 16439845 PTSRDLZGFANGAH-GZTJUZNOSA-N 496.350 5.565 0 40 JKAB COc1ccc(NC(=O)[C@H](C)Sc2nnc(Nc3cccc(Br)c3)s2)cc1 16543363 BSVYNEGEVVYHPD-NSHDSACASA-N 465.398 5.172 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccccc2)c1 16736087 XTJUZMMOMIIDII-VWLOTQADSA-N 473.956 6.023 0 40 JKAB O=C(Cn1nc(-c2ccccc2Cl)n(-c2ccccc2)c1=S)Nc1cccc(C(F)(F)F)c1 16768825 MJXWVTJKBCBVPY-UHFFFAOYSA-N 488.922 6.381 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2ccc(C)cc2)cc1 16788838 DSEHEMOLTKXTJH-UHFFFAOYSA-N 462.550 5.430 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccc(Cl)cc2)c1 16788965 ZMRRKJDFSPYHQP-UHFFFAOYSA-N 487.387 6.419 0 40 JKAB COc1ccccc1C(=O)Oc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=C1\SC(=S)N=C1O 17248834 WPTLBGXXIFTROC-HGCZGKCMSA-N 494.594 5.246 0 40 JKAB COc1ccccc1[C@@H]1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C)cc3)N2C1=S 18204223 CBEMFFIPAARHSN-QIGHUWCUSA-N 452.579 5.495 0 40 JKAB CC(C)Cc1ccc([C@H](C)C(=O)Nc2cc(C(=O)NCCc3ccccc3)ccc2Cl)cc1 19881487 MXFXYLIRAMIDOM-FQEVSTJZSA-N 463.021 6.253 0 40 JKAB Cn1c(C(=O)N2CCC(Cc3ccccc3)CC2)c(-c2ccc(Cl)cc2)c2cc(Cl)ccc21 19894329 XLOXTLAKEXWFSF-UHFFFAOYSA-N 477.435 7.247 0 40 JKAB O=c1cc(-c2ccccc2)c2ccc3c(c2o1)CN(CCc1ccc(Cl)cc1Cl)CO3 20610176 KJLLLMIRXUXDSM-UHFFFAOYSA-N 452.337 6.161 0 40 JKAB biogenic CCCCc1ccc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 22232793 MYCFWDOVYOKGHF-UHFFFAOYSA-N 484.593 5.152 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccc(C(C)C)cc2)cc1 22275765 ACCLLDPXPVACJG-UHFFFAOYSA-N 472.610 6.106 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 22529916 IRFNULXJYJUCHA-XMMPIXPASA-N 466.603 5.517 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)c2)cc1 22578831 VSQJSFLIQCSKQC-GXDHUFHOSA-N 467.396 7.195 0 40 JKAB Fc1ccccc1CN1CCN(Cn2nc(-c3ccccc3F)n(Cc3ccccc3)c2=S)CC1 22918147 QOLWGXJFPMGSIQ-UHFFFAOYSA-N 491.611 5.183 0 40 JKAB Cc1c(C(=O)NC[C@@H](c2ccc(C(C)(C)C)cc2)N2CCCC2)oc2cc(Br)ccc12 28290374 DBNWNROTAFEYAI-QFIPXVFZSA-N 483.450 6.368 0 40 JKAB O=C1C[C@H](C(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)c2ccccc2N1 29031135 PSYNFEAQZFGVKT-HNNXBMFYSA-N 465.884 5.471 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C4=CC[C@@]5(C)CCC(C)(C)C[C@H]5[C@]4(C)CC[C@@H]32)C1(C)C 31334747 YWJGYBXHXATAQY-BOTWUFHUSA-N 468.766 8.740 0 40 JKAB biogenic,in-vitro O=S1(=O)C[C@@H]2N=C(SCc3ccc(Cl)cc3Cl)N(c3cc(Cl)cc(Cl)c3)[C@H]2C1 32640546 RKSNBEWLLFDJIS-IRXDYDNUSA-N 496.268 5.575 0 40 JKAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)ccc1OC(=O)c1cccnc1 32869765 KRAAXLHEAZDCGE-VWLOTQADSA-N 469.472 5.220 0 40 JKAB CCc1ccc(NC(=O)CSc2nc(O)cc(-c3sc(-c4ccccc4)nc3C)n2)cc1 33170076 KOKQSFKELHFYNN-UHFFFAOYSA-N 462.600 5.574 0 40 JKAB Cc1ccc(C)c(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccco4)sc3c2)c1 33320704 NKYRPIRKGKYYRW-UHFFFAOYSA-N 466.588 5.559 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(C(=O)O)o1 33674814 IZRLIHMFPOOVTP-UUYOSTAYSA-N 479.510 5.110 0 40 JKAB O=C(COc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1Cl)Nc1ccc(F)cc1 33738474 BJOCRVQOXPIUAN-UHFFFAOYSA-N 453.728 6.416 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(Cl)ccc4Cl)c3C)C(O)=NC2=S)cc1 34765532 QYWRTQILYBJYMC-UDWIEESQSA-N 498.435 6.635 0 40 JKAB CCCC/N=C1\S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1CCCC 35041989 WRJBUEWITYKNOA-NJMAKWBESA-N 461.971 6.381 0 40 JKAB CC(=O)Nc1ccc(NC2=NC(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3)S2)cc1 35042622 VAZPBXCQRCSDKZ-OEAKJJBVSA-N 477.973 5.960 0 40 JKAB COc1ccc(-c2nc(CSc3nccn4nc(-c5ccccc5C)cc34)c(C)o2)cc1OC 38652140 GBRHBUXEHVIHPN-UHFFFAOYSA-N 472.570 5.978 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1Cl 39860592 VXNDLLJHOLBAJR-UUYOSTAYSA-N 486.376 6.822 0 40 JKAB Cc1nccn1Cc1ccc(C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 44938943 HZUOZDSZHQWDBU-UHFFFAOYSA-N 451.570 6.021 0 40 JKAB CCOc1ccc(-c2nc(CN(c3ccccc3OCC)S(=O)(=O)c3cccs3)c(C)o2)cc1 48989812 OFRJPNMYJNZCRI-UHFFFAOYSA-N 498.626 5.904 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cccnc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57642016 CCLILKMEGMYCBB-VWLOTQADSA-N 485.636 5.185 0 40 JKAB CC(C)NC(=O)NCc1ccc(C(=O)Nc2ccc(N[C@H](C)c3ccccc3)c(Cl)c2)cc1 58161558 IYOYNMNZBICRPY-GOSISDBHSA-N 464.997 5.973 0 40 JKAB O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)Nc1ccc(Cl)c(Cl)c1 59109412 BLZCOIJHHTYGAS-UHFFFAOYSA-N 494.094 6.094 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)nn1-c1cccc(Cl)c1 64949876 ADRDNVDDOFONAS-UHFFFAOYSA-N 468.822 5.775 0 40 JKAB CC(C)C(=O)N1CCC(C(=O)Nc2nc3cc(Cl)ccc3n2CCCc2ccccc2)CC1 72296349 KGVVRYWSUVXXHR-UHFFFAOYSA-N 467.013 5.156 0 40 JKAB COc1ccc2c(c1)c(C(=O)CSc1nnc(-c3ccsc3)c(-c3ccsc3)n1)c(C)n2C 72338739 DLRULXLPDQLGAB-UHFFFAOYSA-N 492.651 6.112 0 40 JKAB COc1ccc([C@H]2CC(c3c(-c4ccc(Cl)cc4)c4ccccc4[nH]c3=O)=NN2C(C)=O)cc1 95945545 HXFMMXNVFVEPSV-XMMPIXPASA-N 471.944 5.555 0 40 JKAB CC(C)/N=c1/n(C(C)C)c(N(C(=O)c2cccs2)C(C)C)[n+](C(C)C)/c(=N/C(C)C)n1C(C)C 100302694 QFTZXKNOXRFJGP-KNCIMYNLSA-N 489.754 5.055 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(O)=C2[C@@H]1c1ccc(Cl)cc1 100426966 HRZGVMVEIWLPKD-PBBNMVCDSA-N 494.978 7.797 0 40 JKAB Cc1cccc(C2=[N+](C(=O)CCCC(=O)O)N[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1 100857180 AQKBLYKMLMJJHL-AREMUKBSSA-O 493.587 5.080 0 40 JKAB O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1 101016109 XPJVJPNTFLHGTB-OAQYLSRUSA-N 462.340 5.893 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 101706176 MDZKJHQSJHYOHJ-NOSHSGDVSA-N 472.710 6.204 0 40 JKAB CCOC(=O)[C@](/C=C1/N(C)c2ccccc2C1(C)C)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F 102465308 GVQAYUHRLJSDPN-YMBKFGRISA-N 499.533 5.149 0 40 JKAB COc1ccccc1C1=NN2[C@H](C1)c1cc(Br)ccc1O[C@]21CCOC(C)(C)C1 102694156 BFOWNVTTZQAJNX-XXBNENTESA-N 457.368 5.287 0 40 JKAB CC1(C)C[C@H]([C@H](CCNC(=O)C[C@H](c2ccccc2)c2ccc(F)cc2)Cc2ccccc2)CCO1 102735483 HGCMFMSRDUFGOA-MUPNOLHXSA-N 487.659 6.918 0 40 JKAB Cc1cc(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)n(-c2nc(-c3ccc(Cl)cc3Cl)cs2)n1 103159846 JMPVXTLILKGKGQ-LDDOYCOJSA-N 475.445 6.166 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(C)cc4)C3=C(O)C2)cc1OC 104156011 RIEGWUUUQRRQJT-SMSORMJASA-N 482.580 6.582 0 40 JKAB CCOc1cc(/C=C/C(=O)O)cc(Br)c1OCc1ccc(Br)cc1 107858432 NPBBFCDMQCPJFN-VMPITWQZSA-N 456.130 5.287 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 107896777 WASSWLZOKWJZHO-UHFFFAOYSA-N 487.795 8.230 0 40 JKAB CN1C(=O)/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccc(Br)cc23)N(C)C1=S 111672729 HXJVTCZRFYOMTP-UWVJOHFNSA-N 492.801 5.274 0 40 JKAB CCCO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)/C=C/[C@@H](CC)C(C)C)C1 118913400 KIPSMTPEMGYLOP-VSVKFSKPSA-N 454.783 9.235 0 40 JKAB O=C(c1ccccc1)n1nc(NCc2c(F)cccc2Cl)nc1NCc1c(F)cccc1Cl 199431915 VXNIQWGTINWVPK-UHFFFAOYSA-N 488.325 5.776 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C(=O)N1Cc1ccc(F)cc1Cl 215143200 AYCMNZVOTPWZDT-VXLYETTFSA-N 481.854 6.994 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)c(Cl)c2)cc1 216409430 GLLDUOOMSBNLFB-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222574065 HKPFFYLJOVVUHU-LJAQVGFWSA-N 470.657 5.567 0 40 JKAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223117711 DUEMIZUHWMVKMD-BJKOFHAPSA-N 477.070 5.339 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 223370926 BDACXFWQBWTGBV-WXVAWEFUSA-N 460.593 5.231 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(OC)cc2)cc1 223432783 DZWRAQFUEZCHID-FTJBHMTQSA-N 470.598 5.062 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 223448215 FDIXKSLHNKIDEV-HXUWFJFHSA-N 453.385 5.397 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCC2=CCCCC2)cc1 223765575 PBQBZSIBHFYTGT-UHFFFAOYSA-N 474.626 5.621 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 223917843 MRVLHBIEYSTCHP-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c1 224006819 COXPPWQCJAVODV-LOSJGSFVSA-N 454.555 5.087 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)ccc1NC(=O)C(C)C 224082347 VEDMSCPKVBTPKP-IZZNHLLZSA-N 496.640 5.347 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)o1 224222571 DADIDPSQVCCNAI-JWQCQUIFSA-N 469.566 5.614 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)s2)cc1 224492543 GASVYCXBVCASQD-UHFFFAOYSA-N 498.652 5.921 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1ccc(Cl)cc1 224499695 PKFWATGOSQRILP-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cccc(OC)c3)o2)c1 224553098 WBDHTVLGIMHRMY-LOSJGSFVSA-N 485.565 5.314 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 224584289 FNWIEZVOEZVWER-LOSJGSFVSA-N 485.565 5.534 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3OC)o2)c1 224589633 GYQQYHNTHYXAMT-DQEYMECFSA-N 485.565 5.314 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1c1ccc(Oc2ccccc2)cc1 224644479 APEXRDSSLMISKI-FQLXRVMXSA-N 494.664 7.358 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1CSc1ccccc1 224655683 MJEGRAFPTOWBSX-UHFFFAOYSA-N 450.579 5.479 0 40 JKAB Cc1ccccc1CN(C(=O)CCSCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1 224697084 LHYDYYNMGZWFHE-QFIPXVFZSA-N 452.664 5.485 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 224705437 UGBBBPXJUFUKDD-QFIPXVFZSA-N 481.489 6.055 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 224779174 KODYWHQHWDPSHQ-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224811076 RQKOSABPOLHDEL-OAQYLSRUSA-N 471.041 5.510 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 224846350 RLXMLPPIZDWFNV-OAQYLSRUSA-N 467.462 5.665 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)ccc1F 224908157 LQCHWFNDPBSFNV-RPWUZVMVSA-N 472.545 5.195 0 40 JKAB Cn1c(=O)sc2cc(NC(=O)c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)ccc21 225058515 SRQLAVRSGMVZSS-UHFFFAOYSA-N 471.626 5.307 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 225225206 PKORGCNBGANNSL-LJQANCHMSA-N 487.438 5.003 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(CC)cc1 225283198 UUSUDEIJSOJRMI-NDEPHWFRSA-N 472.629 5.184 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225344070 TZRCLVYXFLGNQK-QZTJIDSGSA-N 493.475 6.002 0 40 JKAB CC(C)(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1 225366994 DSHXSLGGSPADFJ-DQEYMECFSA-N 460.647 6.137 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC(C)C 225494547 MDCYVPTXUSYNPY-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 225553132 IIHYPCFZVPWQPJ-KRWDZBQOSA-N 467.462 5.808 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C1CCCCC1 225690714 RUBJHXBRDIRPMC-SVBPBHIXSA-N 487.673 5.698 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C1CCCCC1 225690738 RUBJHXBRDIRPMC-SXOMAYOGSA-N 487.673 5.698 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1C(=O)OCC 225752315 DKUUBFKFBOURNX-UHFFFAOYSA-N 478.416 6.800 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225755488 FBFCGAXULQJEHI-GDLZYMKVSA-N 486.656 5.403 0 40 JKAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)Nc1ccc(Br)cc1F 225831846 DEGAXAJQEFPWCY-UHFFFAOYSA-N 466.310 5.877 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccc(C)cc2)(c2ccccc2)c2ccccc2)c2ccccc12 225937598 HYUUQXHHNDZBJZ-UHFFFAOYSA-N 471.600 7.324 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(N2CCCC2)cc(N2CCCC2)n1 225979485 QAAYGAGBWBAGJW-UHFFFAOYSA-N 485.101 5.129 0 40 JKAB Cc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981276 DRBVIMBSELONOV-SFHVURJKSA-N 458.075 5.616 0 40 JKAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)c3ccccc3Cn3ccnc3)C2)n1 257234149 GSJPBLVFEVMJNR-QFIPXVFZSA-N 452.558 5.022 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3cc(-c4ccccc4F)no3)C2)o1 257258976 KWIFKAPTCJHBAL-GOSISDBHSA-N 461.493 5.088 0 40 JKAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@H]1c1n[nH]cc1-c1cccc(C(F)(F)F)c1 257259428 KYHLQYHTCLNVFQ-QFIPXVFZSA-N 465.479 5.318 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC4(CC3)CC(=O)NC[C@H]4c3cccc(F)c3)CCCCC2)cc1 257291628 QHXGOJIZQRHZBN-VWLOTQADSA-N 462.609 5.249 0 40 JKAB Cc1cc(C(C)C)cc(OCC(=O)O)c1-c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 257304230 SKQYHUFZOLPNCU-UHFFFAOYSA-N 495.406 7.408 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)cc1 257321588 WCGKYIAXXCHONK-YNJKOYDBSA-N 483.031 6.380 0 40 JKAB COc1cc(C(=O)Nc2ccc(F)cc2)cc(I)c1OCc1ccc(C)cc1 408551122 BPLDGPDQSUUEKU-UHFFFAOYSA-N 491.300 5.579 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2c(Cl)cccc2Cl)ccc1Cl 408581433 WQGKGUNYNXJSCV-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(Cl)cc3)cc3cc(Cl)ccc32)c(C)c1 408582166 VSQYTQMJYYYVSV-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)ccc2C)cc1C 408627874 QPZMKTBSWJDBGC-UHFFFAOYSA-N 493.629 5.193 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc54)o3)cc2)c(C)c1 408628485 YDHLIQRHZZLPDQ-UHFFFAOYSA-N 470.550 6.256 0 40 JKAB Cc1c(C(=O)O)cccc1-c1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)o1 408633592 KRESIHITSBNAQW-ODLFYWEKSA-N 482.901 5.874 0 40 JKAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1 408635535 DGGUOYFZKJWZGB-UHFFFAOYSA-N 479.385 5.374 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C(=O)N1CCCCC1 408635693 HILIDRARAAUUBJ-UHFFFAOYSA-N 460.905 5.094 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1ccccc1Cl 408669156 WUJBVYTWXKEAPQ-UHFFFAOYSA-N 477.266 5.303 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cccc(C)c3)cc2)c1 408670380 ZVMWNXBWDHTHHX-UHFFFAOYSA-N 488.540 5.281 0 40 JKAB O=C(C(=O)N(Cc1ccccc1)Cc1ccccc1)c1c(-c2ccc(F)cc2)cc2ccccn12 408675023 FXRIZJKCBRUTLU-UHFFFAOYSA-N 462.524 6.157 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1Cl 408823762 GERKFWQLZNQOTG-UHFFFAOYSA-N 459.785 7.690 0 40 JKAB COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccccc1Cl 409005312 UVJLGGUJDYIGAA-ODLFYWEKSA-N 498.318 5.574 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 409011380 HNSLOLGLTSEJCZ-QPNANDPSSA-N 482.989 5.639 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 409120759 SZOQBFBPJVARHT-UHFFFAOYSA-N 498.648 6.459 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cn(CC(=O)NC3CCCC3)c12 409136972 VWEAGGVFHMPNFJ-IWIPYMOSSA-N 487.625 5.499 0 40 JKAB O=C1S[C@H](Cc2ccccc2OCc2ccccc2Cl)C(=O)N1c1ccc(Cl)cc1 409139839 FTWGJMSHKYFHFW-OAQYLSRUSA-N 458.366 6.384 0 40 JKAB Cc1nc(S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)O)n[nH]1 409195856 WKFHVYKFFFGRHK-UWVJOHFNSA-N 459.358 5.641 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 409203668 XAVOASSYGQHUPW-JJFYIABZSA-N 482.989 5.579 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409360188 MBNPSIOHETYZQJ-UHFFFAOYSA-N 481.474 6.077 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C(C)C)cc2)c(C)c1 409367059 CDNQGZGFTNCYRC-UHFFFAOYSA-N 478.658 5.607 0 40 JKAB O=C(Nc1cccc(C(F)F)c1)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 505989033 CFMIIUNPWYEPQE-OZZUTDSSSA-N 452.545 5.507 0 40 JKAB O=C(CC[C@H]1CCCO1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582178 UFGLEPFRHCEXGQ-RRPNLBNLSA-N 470.613 5.590 0 40 JKAB N/C(=C\C([O])=C(/Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1 1560407524 ORLBNQPIZILENM-WMMMYUQOSA-N 459.613 6.659 0 40 JKAB Cc1ccc2c(c1)N(C(=O)CN1CCN(Cc3ccccc3)CC1)C(C)(C)C[C@]2(C)c1ccccc1 2033970145 DANDRVXBLVHVPV-JGCGQSQUSA-N 481.684 5.634 0 40 JKAB O=C(c1c(Cl)cccc1Cl)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 2037884960 LYOLBGNIGUIEFW-UHFFFAOYSA-N 473.444 6.733 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1 628218 LJHNPZBRVORMNB-UHFFFAOYSA-N 482.911 5.431 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 842494 VHCGMQPSQUQCQL-UHFFFAOYSA-N 452.354 6.229 0 40 JKAB O=C1CN=C(c2ccc(Br)cc2)c2c(sc3c2CCCC3)N1CCN1CCCCC1 930391 CCUOAAMNNFCDBH-UHFFFAOYSA-N 486.479 5.059 0 40 JKAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccc(Br)cc32)o1 1320457 IWTLDUBGBROITK-SANMLTNESA-N 496.401 5.790 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cc1c[nH]c2ccccc12 1329625 XQLQZEDOYVFSLL-MUUNZHRXSA-N 487.575 5.662 0 40 JKAB Cc1cc(C)c2cc(CN(CCc3ccccc3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 1371302 PQDVHNBGEFHPNU-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB CCOC(=O)c1oc2cc(OCc3ccc(F)cc3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1 1463867 VQWQUGCZWAVKEH-UHFFFAOYSA-N 478.472 5.372 0 40 JKAB biogenic CCOc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1 1550025 VNVUDBDBNZARAF-UHFFFAOYSA-N 488.459 6.579 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)c(C)c1 1837954 IPGRDJUCKMSAJC-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)N(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 2078154 YTHRJLMKKFTFNW-UHFFFAOYSA-N 469.924 6.358 0 40 JKAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1ncnc2sc3c(c12)CCC3 2083471 ODLPASXALQVKRF-UHFFFAOYSA-N 485.612 5.409 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@@H](C)C2 2093106 HLCXSQFKJJJDDE-NEPJUHHUSA-N 456.391 5.762 0 40 JKAB O=C(NCCc1cccc(F)c1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1 2115547 VGGUSVHIIJOLNE-UHFFFAOYSA-N 488.360 6.257 0 40 JKAB biogenic Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCC(C(=O)O)CC4)c(C)c3cc2c1-c1ccccc1 2120627 GSFQMTCTVBCUAV-UHFFFAOYSA-N 487.552 5.387 0 40 JKAB biogenic COc1ccc(-c2c(NC(=O)c3ccccc3F)n(-c3ccc(Cl)cc3)nc(C)c2=O)cc1 2200532 OJRZODAVHCXSIO-UHFFFAOYSA-N 463.896 5.261 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2ccccc2)cc1OC 2218629 OBYZPHMZUUNRQL-RUZDIDTESA-N 489.955 5.560 0 40 JKAB COc1ccccc1COc1ccc2c3c(c(=O)oc2c1OCc1ccccc1OC)CCCC3 2251891 IPJCOFDGORUTCV-UHFFFAOYSA-N 472.537 5.847 0 40 JKAB COC(=O)c1ccc(N[C@H](c2ccc(Cl)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 2305975 IBFMVIUXKVRFMR-XMMPIXPASA-N 461.949 5.126 0 40 JKAB O=c1/c(=C/c2c[nH]c3ccccc23)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 2371217 IXLOIGBGWOPVSU-SUAMDDGLSA-N 494.019 5.453 0 40 JKAB CCn1c(=O)c2c3c(sc2n2c(SCc4ccc(Br)cc4)nnc12)CCCC3 2393654 WRBAGVAMGFTBNX-UHFFFAOYSA-N 475.437 5.059 0 40 JKAB O=C(COc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@@H](c1ccc(Cl)cc1)N2 2406020 AICXDFSPDMPRRK-FCHUYYIVSA-N 477.927 5.234 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)CCc4ccccc4)nn32)cc1 2407031 KVBDBTQBUWADOO-BJKOFHAPSA-N 453.546 5.004 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1C 2430462 IYSUSROHRJUTLN-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2-c2ccc(C)cc2)cc1 2435409 MIRSUBIJNFXVGI-UHFFFAOYSA-N 486.641 6.317 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nnc2-c2ccc(Cl)cc2)cc1 2450290 FNLPYYKOPRBWFO-UHFFFAOYSA-N 494.020 5.393 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2452410 JDSNTUKHRSLTIP-UHFFFAOYSA-N 474.605 6.410 0 40 JKAB CCCCc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2ccc(C)cc2)cc1 2655501 WRVLUUBBJCHKOF-UHFFFAOYSA-N 499.640 5.415 0 40 JKAB Cc1ccc(C(C)C)c(OCc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)o2)c1 2754132 RCLFZXCPDFRRKU-UHFFFAOYSA-N 487.983 7.427 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3ccc(C)cc3C)cc2)sc(C)c1C 2888074 FQMYODYXBKWFGK-GOSISDBHSA-N 494.613 5.817 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccccc3c3nc(-c4ccccc4)nn23)cc1 2969044 XXRIIKDFESUFNQ-UHFFFAOYSA-N 455.543 5.074 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1CS(=O)(=O)c1c(Cl)cccc1Cl 3133639 KBUVGHJZEXQERD-UHFFFAOYSA-N 479.768 6.598 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3224270 PSWZSRIFQSLBBD-UHFFFAOYSA-N 463.843 5.601 0 40 JKAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 3248358 BSNBCZRGEXFFMW-UHFFFAOYSA-N 493.998 6.792 0 40 JKAB COc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)c1 3277568 YOWMLOIERIMGRQ-UHFFFAOYSA-N 469.632 5.191 0 40 JKAB Cc1c(C(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)oc2ccc(Br)cc12 3334379 WTKAOVGKHZIPBP-UHFFFAOYSA-N 480.314 6.092 0 40 JKAB CCSc1nnc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3-c2ccccc2)s1 3361066 COVPQCZNAVTIEQ-UHFFFAOYSA-N 472.599 5.612 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 3438263 WUVGAVLRKNPAPH-HHHXNRCGSA-N 458.489 5.593 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656061 MLCVSUVJAMEYRY-SANMLTNESA-N 483.520 5.364 0 40 JKAB CC(=O)N(Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1)c1ccc(C)c2c1OC(C)(C)C2 4110211 YZXMNGMSERDOSD-UHFFFAOYSA-N 469.503 7.073 0 40 JKAB O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 4215428 JCZYXTVBWHAWLL-UHFFFAOYSA-N 496.001 6.510 0 40 JKAB in-man COC(c1ccccc1)(c1ccccc1)c1ccc(C(OC)(c2ccccc2)c2ccccc2)cc1 5048472 ROEBBJFBTLFGDS-UHFFFAOYSA-N 470.612 7.563 0 40 JKAB in-vitro CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCCC2(CCCCC2)C1 6149318 NVXQFGVFWZOOHJ-HSZRJFAPSA-N 462.642 5.104 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)C(=O)N(c1ccccc1)c1ccccc1 6177345 IJCBCGBJEQGTTD-OAQYLSRUSA-N 492.604 6.485 0 40 JKAB COc1cc(-c2nnc3sc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nn23)cc(OC)c1OC 8706337 HYYACICUFNCNGN-UHFFFAOYSA-N 480.634 6.141 0 40 JKAB Cc1cccc(C)c1NC(=O)CNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 8735054 SZOYRWTXPASFPW-UHFFFAOYSA-N 472.976 5.107 0 40 JKAB Cc1cc(C)cc(OCCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 8755953 PLCKHORELQHKBD-NRFANRHFSA-N 474.004 6.296 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)NCCCn4ccnc4)c(C)c3cc2c1-c1ccccc1 8764507 OENCOSSGXCFTDQ-UHFFFAOYSA-N 469.541 5.159 0 40 JKAB biogenic CCCCOC(=O)c1ccc(NC(=O)c2cc3ccccc3c(Br)c2OC)cc1 8832270 HUFYBBGOJWEZNB-UHFFFAOYSA-N 456.336 5.820 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1 8832336 WZKFSIDLNWLLBS-VGOFMYFVSA-N 465.347 5.291 0 40 JKAB COc1c(Cl)cc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1Cl 8869682 NQWNABAQYPQPHL-SFHVURJKSA-N 484.445 5.129 0 40 JKAB COc1ccc(NC(=O)[C@@H](Sc2nnc(Cc3ccccc3)n2C)c2ccccc2)cc1Cl 8896373 UUHNYWOBZUQNPN-QHCPKHFHSA-N 479.005 5.540 0 40 JKAB CCOC(=O)c1c(CN2CCC(C)CC2)n(-c2ccccc2)c2cc(Br)c(O)cc12 9015984 CBARMUPAOPYJMA-UHFFFAOYSA-N 471.395 5.507 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)cc1 9103246 PCSWBJOZOYJNAS-DLBZAZTESA-N 472.058 5.788 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1 9142411 KQHXNRQPDVZGMV-UHFFFAOYSA-N 455.992 6.460 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(CC)cc2)n1 9185051 DYMPWHWESBLESO-UHFFFAOYSA-N 484.585 5.633 0 40 JKAB O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccc(Br)cc2)o1 9303344 QRIVMLQQLQMLKD-UHFFFAOYSA-N 459.409 5.282 0 40 JKAB COc1ccc(C(=O)NCc2nnc(SCc3ccccc3)n2-c2ccccc2Cl)cc1 9390756 MSJGFEMHLHHMCR-UHFFFAOYSA-N 464.978 5.152 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)cc1 9409091 RTNGFDITGQVJIU-AREMUKBSSA-N 463.578 5.323 0 40 JKAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2[C@H]2Nc3ccccc3C(=O)N2C2CC2)c1 9469336 IUYMBYCQPJVEEU-MHZLTWQESA-N 466.541 5.285 0 40 JKAB CC(=O)c1cccc(NC(=O)COc2ccc3c(=O)c(-c4ccc(Cl)cc4)c(C)oc3c2)c1 9486368 QVGUVMPHQMMJOJ-UHFFFAOYSA-N 461.901 5.642 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccc(Br)cc2)cc1 9599279 MHFOIUNUGXQBER-UHFFFAOYSA-N 486.435 5.691 0 40 JKAB CCCC(CCC)C(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 9713503 AJJRZSDVBQSLJE-UHFFFAOYSA-N 482.650 5.286 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(COc2cccc3c2OC(C)(C)C3)cc1 9821942 MLMDPMVGENGNNI-UHFFFAOYSA-N 460.530 5.198 0 40 JKAB CC(C)(C)c1ccc(C(=O)n2nc(NCc3ccc(F)cc3)nc2NCc2ccc(F)cc2)cc1 9907532 NAYKNPPQVNPTTJ-UHFFFAOYSA-N 475.543 5.767 0 40 JKAB COc1cc(CN(C)C(=O)c2ccc(NC(=O)c3ccco3)cc2)ccc1OCc1ccccc1 9952197 PICMDKYDSQPTAV-UHFFFAOYSA-N 470.525 5.392 0 40 JKAB COc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccccc3Br)sc2c1 10187613 SXGMBGNVNPZOFE-UHFFFAOYSA-N 454.349 5.309 0 40 JKAB CCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 12192944 QSTAJHDRRWPOFE-NOZRDPDXSA-N 463.375 6.480 0 40 JKAB CCCOc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c(OCCC)c1 12312020 GSTFDYUBLKULTJ-UHFFFAOYSA-N 486.662 8.073 0 40 JKAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 12428394 XEFUOTZBTJLWHM-KBPBESRZSA-N 477.438 6.575 0 40 JKAB Cc1ccc(-c2nc3ccccc3c3nnc(SCC(=O)NCCC4=CCCCC4)n23)cc1 12462065 VAPJLFSCYILXNT-UHFFFAOYSA-N 457.603 5.352 0 40 JKAB Cc1ccc(N2C(=O)[C@@H](C)S[C@@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1C 12462220 SJAQXVUKVHSZLR-DWXRJYCRSA-N 463.002 5.825 0 40 JKAB C[C@H](Cc1cccs1)N(Cc1ccc(Cl)cc1)C(=O)c1sc2cc(F)ccc2c1Cl 12583998 LLZMVFIQJRMKCA-CQSZACIVSA-N 478.441 7.682 0 40 JKAB O=C(Oc1ccc(I)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 12619318 MXWJNKPYEXWLFT-UHFFFAOYSA-N 466.278 5.363 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)o1)C(=O)Nc1ccccc1-c1ccccc1 12676056 OIVKIGPZAVNJQC-INIZCTEOSA-N 465.962 6.088 0 40 JKAB COc1ccc([C@@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@@H]2C(=O)Nc2ccc(C)cc2)cc1 12861484 HFQAAQXEUNKLNW-GOTSBHOMSA-N 488.634 5.709 0 40 JKAB COc1ccc(C)cc1N(C(=O)CCn1c(=O)oc2ccccc21)c1nc2ccccc2s1 12918428 NITILODXQNSXLE-UHFFFAOYSA-N 459.527 5.276 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccccc3)o2)cc1 13062694 OGILIMOLLBPEJS-HSZRJFAPSA-N 470.554 5.215 0 40 JKAB CCCCc1ccc(N(C(=O)c2ccc(OC)c(OC)c2OC)c2nc3ccccc3s2)cc1 13062968 UHPUWVNFWJHYAA-UHFFFAOYSA-N 476.598 6.643 0 40 JKAB COc1ccccc1[C@@H](CNC(=O)c1c(C)nn(Cc2ccc(Cl)cc2Cl)c1Cl)N(C)C 13108236 BULDTGZPGKDGAL-LJQANCHMSA-N 495.838 5.241 0 40 JKAB Cc1ccc(NC(=O)CN(CCc2ccc(Cl)cc2)CC(=O)Nc2ccc(C)c(C)c2)cc1C 13149381 QEKRMWHEOFVLCC-UHFFFAOYSA-N 478.036 5.696 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13494668 KSDOFOVFDHIYSM-RUZDIDTESA-N 470.621 5.482 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2F)cc1OC 13497907 YSSPPDPCSXAKEZ-AREMUKBSSA-N 496.604 5.280 0 40 JKAB Cc1ccc(C)c(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498134 JWDRCWSAHBVLAL-SANMLTNESA-N 464.606 5.880 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499428 WAXWTBVPOUZSNB-VWLOTQADSA-N 472.637 5.430 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500596 UYDCLPIQSKILLH-MUUNZHRXSA-N 498.675 5.712 0 40 JKAB Cc1cccc2cc(CN(Cc3ccccc3)C3(c4nnnn4C4CCCC4)CCCC3)c(=O)[nH]c12 13501220 DNGGAWNNHVZVOK-UHFFFAOYSA-N 482.632 5.410 0 40 JKAB Clc1cccc(-c2nc(-c3cccc(I)c3)[nH]c2-c2ccccc2)c1 13532528 AIVMYBJYGTZDFW-UHFFFAOYSA-N 456.714 6.669 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)cc1 13844280 XFOKFFFTANJHGO-UHFFFAOYSA-N 465.406 5.555 0 40 JKAB Cc1ccc(C)c(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)c1 13960820 CPGJSBLQJFDWRB-UHFFFAOYSA-N 453.330 6.923 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)cc3O)oc2c1 14275025 QYHJSONOPFQJTC-UHFFFAOYSA-N 479.561 6.303 0 40 JKAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2ccccn2)[C@H]1c1ccc(OC)c(OC)c1 14608124 GERFHPJWVVBRKD-VWLOTQADSA-N 474.586 5.317 0 40 JKAB Cc1noc2nc(-c3cccs3)cc(C(=O)OCc3cc4c(cc3Br)OCO4)c12 14712918 NCPIPMYLUQNIJV-UHFFFAOYSA-N 473.304 5.108 0 40 JKAB O=C(CCc1ncc(-c2ccccc2F)o1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 14775494 MKQTVUNEMYWXRI-UHFFFAOYSA-N 473.460 5.033 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)cc1C 15018968 FFMMGMBLURSZGU-UHFFFAOYSA-N 471.380 5.338 0 40 JKAB COc1ccc(-c2csc3c2NC(=O)C[C@H]3c2cccc(OCc3cccc(F)c3)c2)cc1OC 15107565 WRTUOABCRFLHJR-QFIPXVFZSA-N 489.568 6.625 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CN3CCCCCC3)sc3c2CC[C@H](C(C)(C)C)C3)c1 15946728 CUXMTUGTLXTRCH-FQEVSTJZSA-N 481.706 6.274 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C2CCCCC2)cc1OC 15982021 KJNHNQBPMPXBKD-UHFFFAOYSA-N 480.634 5.815 0 40 JKAB COc1cc(CNCc2ccc(C(=O)O)cc2)cc(Br)c1OCc1ccc(F)cc1 16195535 VUIUMQFPOCTISN-UHFFFAOYSA-N 474.326 5.164 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4nn(-c5ccccc5)nc4c3)o2)cc1Cl 16346744 NENJVAKBTZBZKM-SDNWHVSQSA-N 454.917 6.294 0 40 JKAB COc1cc(NC(=O)Cn2c(-c3ccccc3Cl)nc3ccccc32)cc(OC)c1OC 16643386 NYUVMQYFUBASIU-UHFFFAOYSA-N 451.910 5.021 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1Br 16692161 TXALDPRHOUHOQN-UHFFFAOYSA-N 489.728 6.701 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)c1 16844973 JMPNJBDARFCLCF-UHFFFAOYSA-N 495.626 5.190 0 40 JKAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(Br)cc1 18243931 ZZKQZELTJSKFIH-CALCHBBNSA-N 476.754 5.044 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccc(C)c(C)c2)cc1 19856527 HCKVKHIEIHHZIB-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCn1c(SCc2nnc(-c3cccc(OC)c3)o2)nnc1-c1ccc(Br)cc1 19927740 ZJTUSSSVZRHVNP-UHFFFAOYSA-N 472.368 5.078 0 40 JKAB COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)c1sc2cccc(F)c2c1Cl 20220963 FZZHPLJAKPYLPK-UHFFFAOYSA-N 494.978 6.108 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccc(C)cc2)cc1 20239519 WDFFQGCCCHOSBS-UHFFFAOYSA-N 492.519 5.247 0 40 JKAB CSc1cccc(/N=c2\oc3ccc(Cl)cc3cc2S(=O)(=O)c2ccc(C)cc2)c1 20285613 BZAIIMPRBHCDOA-BZZOAKBMSA-N 455.988 6.182 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)ccc3o2)cc1OC 20412007 AJWPEESNKQWHDI-UHFFFAOYSA-N 474.900 6.678 0 40 JKAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 20460651 OWRVKYZMHQRJJO-QGZVFWFLSA-N 472.994 5.418 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 20488198 HIIYBIWMHZEMDH-UHFFFAOYSA-N 475.035 5.594 0 40 JKAB COc1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)c(OC)cc1Cl 20494568 STLSFSKJUGWDQA-UHFFFAOYSA-N 495.384 5.372 0 40 JKAB Cc1ccc(-c2csc3ncc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(=O)n23)cc1 20768125 BSINMMJMSGNKLE-UHFFFAOYSA-N 463.868 5.656 0 40 JKAB COc1ccc(CCNc2nc3c(-c4cccc(C)c4)nnn3c3ccc(Cl)cc23)cc1OC 20859751 XAPQTACUFXIWLW-UHFFFAOYSA-N 473.964 5.578 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccccc5Cl)o4)c3)oc2cc1C 21578767 VQNQBSDINSFHQH-UHFFFAOYSA-N 456.929 7.586 0 40 JKAB CC[C@H](C)N(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256650 HWQGTUPHIIRYJF-ZDUSSCGKSA-N 470.378 5.041 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22429983 TWUMCWLWSORPTG-OAQYLSRUSA-N 491.440 5.765 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1 22516747 QUCBIOHUXOAYGF-QGZVFWFLSA-N 491.440 5.759 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 22576666 RQCSPOVIIYXSAO-NTUHNPAUSA-N 466.412 5.968 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cccc5c(Cl)cccc45)cc3n2)cc1 22747341 HXAOISPAYAFCCR-UHFFFAOYSA-N 489.406 7.475 0 40 JKAB Oc1c([C@@H](c2ccccc2Cl)N2CCc3ccccc3C2)sc2nc(-c3ccco3)nn12 22851887 YMSUQRMDVLJSRI-HXUWFJFHSA-N 462.962 5.558 0 40 JKAB CCc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 23125765 IDJUONQOEUZAQP-UHFFFAOYSA-N 492.622 6.180 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nnc(Nc4ccccc4OC)s3)n2)cc1 23545622 FFZBWPAVMFZBON-UHFFFAOYSA-N 485.616 5.153 0 40 JKAB CC(C)c1ccc(-c2nc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)cs2)cc1 23989497 KOWWKIZNBRIIKV-UHFFFAOYSA-N 488.707 7.594 0 40 JKAB O[C@@H](CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1)c1ccccc1 24773463 ALOSGIREZUWNIZ-NRFANRHFSA-N 476.568 6.240 0 40 JKAB c1ccc(-c2cc3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncnc3s2)cc1 25286492 HGLJVZXLCWWLNP-UHFFFAOYSA-N 462.622 6.270 0 40 JKAB CCc1ccc(C(=O)COC(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)cc1 25395141 DFENMWUSVSZZCZ-UHFFFAOYSA-N 479.001 5.819 0 40 JKAB CCc1ccccc1NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209085 IQKRACKPZNWGJF-UHFFFAOYSA-N 468.575 5.680 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)c1 28286905 OLNFECHHILEQOW-QGZVFWFLSA-N 493.519 6.224 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)F 32101243 YZYMLSFDAIPZHM-YPMLDQLKSA-N 481.685 5.302 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1OC 32115510 DWKNGZQBBXBPPG-UHFFFAOYSA-N 485.993 5.864 0 40 JKAB CCn1c(SCC(=O)N(Cc2ccccc2)[C@H](C)C2CC2)nnc1-c1cccc(Cl)c1 32745335 SDOBSAUZQOYUDU-QGZVFWFLSA-N 455.027 5.538 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)C3CCCCC3)cc2s1)Nc1ccc(Cl)cc1 33000673 HFJVCZSGHJVMFC-UHFFFAOYSA-N 460.024 6.199 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccccc4)sc3c2)cc1C 33018866 HQQGAXSCGQVRBE-UHFFFAOYSA-N 476.627 5.966 0 40 JKAB O=C(c1ccccc1NC(=O)C(Cl)(Cl)Cl)N(Cc1ccccc1)Cc1ccccc1 33628228 AQEKMLDVSPXSJX-UHFFFAOYSA-N 461.776 5.838 0 40 JKAB CCOc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1 33702367 RFTIUYBTBVOTQD-UHFFFAOYSA-N 454.817 5.852 0 40 JKAB CCOc1ccccc1NC(=O)Nc1ccc(CC2=NCCc3cc(OC)c(OC)cc32)cc1 35254860 MSLPOVKJJKEFPN-UHFFFAOYSA-N 459.546 5.334 0 40 JKAB CC[C@@H](C)c1ccccc1OCCOc1ccc(Br)cc1/C=C1/SC(=N)NC1=O 41077990 FUGIMTGCEBYDDA-GNUZOCDUSA-N 475.408 5.559 0 40 JKAB Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN([C@@H]3CCCc4ccccc43)CC2)cc1 51329975 ZNNLMDBDJVWTJJ-IZLXSDGUSA-N 467.588 6.239 0 40 JKAB Cc1oc2cc(OCCN3CCN(c4cccc(Cl)c4)CC3)ccc2c(=O)c1-c1ccccc1 54307035 OCLDCRQIJIZMKC-UHFFFAOYSA-N 474.988 5.623 0 40 JKAB biogenic Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N[C@H](c1ccccc1)c1nc2ccccc2n1C 58026321 PHZNSFBVQROAKQ-OAQYLSRUSA-N 460.603 5.447 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)C(C)(Cl)Cl)[C@H](c3ccc(Cl)cc3)[C@H]2C1 59364964 JTSFZSHMMZBZQD-UTYFZJKWSA-N 496.265 7.556 0 40 JKAB COc1cccc(-c2coc3ccc(OCC(=O)N4CCc5cc(OC)c(OC)cc5C4)cc23)c1 96221299 DNUSODCINWKHAU-UHFFFAOYSA-N 473.525 5.089 0 40 JKAB biogenic COC(=O)c1cc(N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(F)c1Nc1ccccc1 96341554 WRLMPYUDYDNBBN-UHFFFAOYSA-N 475.517 5.615 0 40 JKAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OCCN(CCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1)C2 100729520 AXZICIMCOMXMTE-VSPOGIRPSA-N 478.637 5.574 0 40 JKAB CC(C)Oc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)Cc2ccccc2)cc1 102374647 YBZTWLONZYHWKS-WJOKGBTCSA-N 494.635 7.509 0 40 JKAB CCOc1cc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102753224 LBUYNAOGDHTSOT-FUPPJEDESA-N 499.350 5.149 0 40 JKAB CS(=O)(=O)c1ccc(-c2s/c(=N\c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)cc1 103782392 JJDHQWGHQMKCCY-ZIADKAODSA-N 482.630 6.509 0 40 JKAB Cc1cccc(C)c1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc3ccccc23)cc1 139076528 QJOVYRVHXAOPAD-UHFFFAOYSA-N 496.563 6.150 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222549415 ZQNFVFQDOOPQFY-NDEPHWFRSA-N 456.630 5.258 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222612963 AIGOTODLPLQUDN-NDEPHWFRSA-N 491.075 5.993 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 222713956 RHVHLYKAOOQWBC-HHHXNRCGSA-N 492.660 5.471 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 222753038 OQLSIZJAWOJQLB-HXUWFJFHSA-N 451.394 5.013 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 222784670 JUHPQTYICGAFOI-AWEZNQCLSA-N 471.812 5.358 0 40 JKAB C[C@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222920833 VXNPDBUEHWSKQO-FQEVSTJZSA-N 478.614 5.001 0 40 JKAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 222940135 IZIJFCHRXFWYSW-SFTDATJTSA-N 474.399 5.872 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1C(=O)N1CCCCCC1 223458590 NDINVCJJUYOEFU-HXUWFJFHSA-N 474.692 5.389 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223597359 FSAMXWCMYQUHFS-QFQXNSOFSA-N 479.020 5.274 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)cc(C)c1 223686126 INRBMTJMVUPZRP-QDPGVEIFSA-N 490.619 5.376 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223963554 OHAVEYINMXLJDS-DHIUTWEWSA-N 488.642 5.081 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 223981795 KPTHAWTXGUJEPE-SANMLTNESA-N 452.639 5.475 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223991036 AJZFPRABZFWCOI-JWQCQUIFSA-N 498.564 5.175 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224107995 OEEDXKRGAHQCFY-QGZVFWFLSA-N 467.462 5.416 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC2CCCC2)cc1OCC 224190395 FEMCPIACGOXJIC-AREMUKBSSA-N 494.676 5.591 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccc(Cl)c(C)c1 224205533 LLNZEFPPYKQLTK-UHFFFAOYSA-N 485.194 7.449 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccc(Cl)c(C)c1 224211210 WXHIIOROMMJCJK-UHFFFAOYSA-N 484.301 7.161 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 224281798 LZIARZOCQJBTLN-SANMLTNESA-N 497.466 6.092 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 224331314 YFLJTISIUFUWAJ-SANMLTNESA-N 478.633 5.393 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 224367996 JGEVCBNOHXNAHU-HHHXNRCGSA-N 490.619 5.494 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224412372 KATWRBXEDUBREY-XZOQPEGZSA-N 459.502 5.356 0 40 JKAB CCCOCc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1OC 224417395 COPQUTNJCNSNIB-UHFFFAOYSA-N 458.602 5.169 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1ccccc1Cl 224478275 RHWJCLNUKVRNRZ-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 224495716 AXRBHDNHFIAXEL-HXUWFJFHSA-N 482.671 5.352 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1CSc1ccc(C)cc1 224660078 KYJOHNYTPOUBPQ-UHFFFAOYSA-N 460.426 6.923 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc2ccccc2c1Br 224767016 LLXRLSYNKDHJNU-IBGZPJMESA-N 497.433 5.233 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846231 WDSOGHUEFAATAP-SANMLTNESA-N 463.021 5.356 0 40 JKAB COc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC1CCCCC1 224848845 UNKIMIKTOSKNOU-KRWDZBQOSA-N 493.431 5.247 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 224864699 OTNZNQFPRZSTJF-UHFFFAOYSA-N 498.910 5.457 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)c1ccc(F)c(F)c1 224892939 FDZYASRPOKSIFS-UHFFFAOYSA-N 492.547 5.435 0 40 JKAB COc1ccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224925263 GAHOTRSTHHMPAB-QGZVFWFLSA-N 477.432 5.411 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1 225038669 BOMVVQXIDBCQLL-VQTJNVASSA-N 489.454 5.085 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 225056761 BKXWBWHCGBAWNP-SANMLTNESA-N 450.623 5.410 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225196865 XDMQDTKCGBWIKR-RTBURBONSA-N 459.030 5.348 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225304016 BZUPZFQDNCAXBD-MSOLQXFVSA-N 493.475 6.002 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 225321509 UELSDBUPUSLINS-RUZDIDTESA-N 471.041 5.538 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 225324944 NOACWSUVCVQCRP-JOCHJYFZSA-N 465.421 5.323 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225355757 UHSKPMINUAPGHD-HSZRJFAPSA-N 479.448 5.829 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)cc2)cc1OCC 225469757 XDCGNWAVJVZPPI-ZVTCDHROSA-N 494.613 5.202 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 225576245 RROBXSIUSCUCFJ-SXOMAYOGSA-N 499.615 5.321 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225595482 UMCZZOWHCYGPGF-MRXNPFEDSA-N 453.435 5.336 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C2CCCC2)c1)Nc1ccc(F)cc1 225602334 ADYUSYPDZDKSOJ-LOSJGSFVSA-N 477.609 5.139 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NCCCSCc2ccccc2Cl)cc1Cl 225607744 ICLJPGFMGIQNHX-UHFFFAOYSA-N 457.448 5.780 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225645606 WXYWGXBCFWTPEP-FQEVSTJZSA-N 497.466 6.457 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 225724916 COVXDCCFCHXAJM-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1nc(Cl)cc(Oc2ccccc2)n1 225975947 NISQLFKQNQYWFJ-UHFFFAOYSA-N 473.429 6.374 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)Cc2ccc(Cl)cc2)cc1 226000927 TXCMHCNQNIBJIM-UHFFFAOYSA-N 493.028 5.309 0 40 JKAB CC(C)(C)CNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 226067638 VFHLEUHFRCYQTF-UHFFFAOYSA-N 477.841 5.000 0 40 JKAB Cc1c(C(N)=O)c2ccccc2n1C(=O)c1ccc(-c2ccc(Cl)cc2Br)o1 226766607 PBSZBNVUMHNGOG-UHFFFAOYSA-N 457.711 5.413 0 40 JKAB Cc1cc(S[C@@H]2C(=O)[C@H]3CC[C@@]2(C)C3(C)C)nc(S[C@H]2C(=O)[C@H]3CC[C@@]2(C)C3(C)C)n1 253479702 RVSIIOSSRAPLCS-JXDFDURSSA-N 458.693 5.757 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3ncccc13)C2)C1(c2ccccc2F)CCOCC1 257214415 CLWXUOCWXADDSR-GOTSBHOMSA-N 458.577 5.434 0 40 JKAB O=C(O)c1ccc([C@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1CCCc1ccccc1 257273145 NFLJLLALAGYSGX-RUZDIDTESA-N 462.977 5.515 0 40 JKAB O=C(c1ccc(Cc2ccc(F)cc2)nc1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257320518 VXEKGQGDWRCURL-QFIPXVFZSA-N 473.523 5.549 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3F)ccc2O1 257321628 WCKSCKOHQLVXCD-SANMLTNESA-N 485.914 5.282 0 40 JKAB O[C@H]1CCN(Cc2cc(OCc3ccccc3)ccc2OCc2ccccc2)CC[C@@H]1n1ccnc1 257334117 YEQIBRVZDJZJNI-VMPREFPWSA-N 483.612 5.239 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(C)C)ccc2Cl)c(C)c1 408547834 NPRCOYPCRWCZFK-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)c2cccc(Cl)c2C)cc1 408611135 SANKRIDIZVIOQJ-HXUWFJFHSA-N 485.049 5.290 0 40 JKAB COc1ccccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408640260 IGFSXRCLBWQYHH-LJQANCHMSA-N 458.558 5.777 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5cccc(C)c5)cc4)cc3)C(=O)[C@@H]2C1 408682996 MELVTAFKOOQMGU-IZZNHLLZSA-N 466.537 5.885 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 408702024 JOTJKAGNDVUPEJ-UHFFFAOYSA-N 461.008 5.448 0 40 JKAB CCc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 408719549 UBTKVVGWPSSZAP-XCBLRWGCSA-N 461.561 5.575 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2s1)c1ccc(Cl)cc1 408749697 IWIGLFAKJJWKJJ-IRXDYDNUSA-N 489.018 5.754 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccccc2OCc2ccccc2)S1 408800163 NIAUPHCRAVDZOG-UHFFFAOYSA-N 451.955 5.691 0 40 JKAB O=C(/C=C/c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408921460 IAWFVSAMSGVNGB-SFQUDFHCSA-N 462.958 5.946 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OC 409006442 JNIBDOYMEQAHBL-UNOMPAQXSA-N 462.365 5.135 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 409021966 BATQXIWJOFNVTR-OEAKJJBVSA-N 482.001 6.916 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Cl)c1O[C@@H](C)CC 409122642 AMXKWXJMSUXAJN-NPRIEWAGSA-N 452.016 6.533 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)N4CCCC[C@@H]4C)c4ccccc34)C2=O)cc1 409134205 NSIHBFWUEGJZDL-OQLNFPPLSA-N 473.598 5.592 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1 409146518 UMDLMXCDVMEIME-QHCPKHFHSA-N 489.619 5.988 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(Cl)c4)C3=O)o2)cc1 409154508 KFLNBFMIJDXVTG-UNOMPAQXSA-N 484.986 6.068 0 40 JKAB O=S(=O)(C[C@@H](Sc1ccc(Cl)c(Cl)c1)c1ccccc1)c1ccc(Cl)c(Cl)c1 409219380 MGRNXDYIESKRAR-HXUWFJFHSA-N 492.276 7.608 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc(Cl)c1OC 409330870 MJFCMKWUMLNMOW-ODLFYWEKSA-N 474.966 5.156 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1C 409347378 POQSUGILLQHKKT-UHFFFAOYSA-N 451.777 5.235 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409361966 QQZQSNWCCNFTRJ-UHFFFAOYSA-N 499.662 5.725 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1ccc(Cl)cc1 409376481 YIVFSOOBFAKZBU-QFIPXVFZSA-N 483.977 5.125 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3cc(Cl)ccc3C)cc2Br)cc1C 409379315 WRRYBLCCEAAWMJ-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409388819 FLFMJDVUTSCZEX-NSHDSACASA-N 482.216 5.340 0 40 JKAB CCCOc1ccc(OC)cc1-c1ccc(C(=O)O)c(CCCOc2ccc(CCC)cc2)n1 585265415 OQFSGNPESKRSHJ-UHFFFAOYSA-N 463.574 6.208 0 40 JKAB Cc1cccc(NC(=O)COc2ccc([C@@H]3OC[C@@H](c4ccccc4)C[C@H]3C(C)C)cc2)c1C 585292408 IYFJGSKDTGQHAC-XXJPWZBZSA-N 457.614 6.838 0 40 JKAB COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C(C)=O)cc1)C(=O)C2 642880833 GMUOKIPNJAQEQC-NDEPHWFRSA-N 493.003 5.797 0 40 JKAB COCCN1CCCCN(C(=O)CCC2CCCCC2)[C@@H](CC(C)C)COc2ccccc2C1=O 643583590 CGCORPHOFKSYKU-VWLOTQADSA-N 486.697 5.552 0 40 JKAB COc1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1NC(=O)c1ccc(Br)cc1 704443 ZURDADJEOBXLNG-UHFFFAOYSA-N 494.172 6.269 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 726855 GUYPYMOFGGYKMM-UHFFFAOYSA-N 465.262 5.652 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)cc12 844086 CRQDRTDACXTBNJ-UHFFFAOYSA-N 483.929 5.217 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2cccnc2)cc1 875810 OQTCOUSLKFKPTG-UHFFFAOYSA-N 485.491 5.088 0 40 JKAB COc1ccc(NC(=O)CSc2ncnc3c2sc2nc(C(C)C)c4c(c23)CCCC4)cc1 1247132 HJQLEZTYOKHAJO-UHFFFAOYSA-N 478.643 5.981 0 40 JKAB COc1cc(OC)cc(C(=O)N(CCc2ccccc2C)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1 1366527 DIVPCCIJUOBWMU-UHFFFAOYSA-N 484.596 5.356 0 40 JKAB COc1ccc(-c2csc(-n3ncc(C(=O)NCc4ccc(F)cc4)c3C(F)(F)F)n2)cc1 1403168 YSBGZWANCZSTFL-UHFFFAOYSA-N 476.455 5.092 0 40 JKAB CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 1467215 WMHCKDHAFAZPGI-AREMUKBSSA-N 481.556 5.183 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(C)c4OC)cc3n2)cc1 1809611 LTRZHRQEUJFTRL-UHFFFAOYSA-N 487.629 5.515 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 1954094 UFRSAXHTYJPISK-UHFFFAOYSA-N 492.790 5.810 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2I)cc1 2069890 PGTTZOGUPNBMKI-UHFFFAOYSA-N 456.283 5.104 0 40 JKAB CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C 2095129 GIARPTIUGIJZTK-NRFANRHFSA-N 481.545 5.376 0 40 JKAB biogenic COc1ccc(Br)cc1C(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1 2225657 DKHFYUYDUJOKPW-UHFFFAOYSA-N 471.738 6.480 0 40 JKAB Cc1cccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)n(Cc5ccco5)c4ncn3n2)c1 2232487 UWBPZAYZXFTGBK-UHFFFAOYSA-N 481.559 7.030 0 40 JKAB CCCCCSc1nc2c(c(=O)n1-c1ccc(OC)cc1)C1(CCCC1)Cc1ccccc1-2 2251904 YGLVCCZZHCRZFV-UHFFFAOYSA-N 460.643 6.558 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOCCOc1cccc2ccccc12 2301813 FQAZMGANBQYYIK-UHFFFAOYSA-N 470.956 5.966 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5F)nnc23)CCCC4)cc1 2335953 NPTYOQVAJDDFKQ-UHFFFAOYSA-N 476.602 5.714 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C)cc2)cc1 2357688 MWZLTHWXHWJUSO-OAQYLSRUSA-N 486.641 6.399 0 40 JKAB COc1ccc(CNC(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)cc1 2645049 RJRSIKVTCBDMAB-MRXNPFEDSA-N 480.540 5.018 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc(C)cc2)cc1 2692609 HCUPSHOLHRMYLV-UHFFFAOYSA-N 485.565 5.239 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3cc(C)ccc3C)c2c1C 2726142 CEDFGWRXSNWHTH-UHFFFAOYSA-N 463.628 6.829 0 40 JKAB CCOc1cc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CSC3)cc(OCC)c1OCC 3008348 ATDZXXDQGRVPBP-UHFFFAOYSA-N 481.618 5.684 0 40 JKAB O=C(Cc1ccccc1)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 3010913 HAIYSPMYTDHSLH-HNNXBMFYSA-N 485.651 5.335 0 40 JKAB CC(C)(C)c1ccc(OCc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 3241089 SMEBXTHBUSLBQS-UHFFFAOYSA-N 471.380 6.910 0 40 JKAB O=C(COC(=O)Cc1c(Cl)cccc1Cl)Nc1ccc(Br)cc1Br 3242766 LTGJCGLYYTXHBY-UHFFFAOYSA-N 495.982 5.243 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC[C@@H](O)CN3CCc4ccccc4C3)cc12 3253306 HOQVVHLHPRTPHY-QHCPKHFHSA-N 471.553 5.075 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)Nc2c(C)cc(C)cc2C)cs1 3383319 RHSHLJVEZNHOHL-CMDGGOBGSA-N 473.520 6.424 0 40 JKAB COc1ccccc1Nc1nc(Nc2ccccc2OC)nc(Sc2nc3ccccc3[nH]2)n1 4081526 QURZTEZBBMTDNQ-UHFFFAOYSA-N 471.546 5.404 0 40 JKAB O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 8431649 AEYGMGPKRPEQOL-ODMWCWQSSA-N 495.837 8.084 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc4c(c3c2)CCCC4)c(C)c1 8439003 FXEXUBGAJJPIOA-UHFFFAOYSA-N 473.594 6.273 0 40 JKAB CCc1ccccc1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(OC)cc3)c2c1N 8441158 DZMUAISLHXPJDY-UHFFFAOYSA-N 479.605 7.036 0 40 JKAB C[C@H]1CCc2c(oc3c2cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc23)C1 8765740 AXABEKFWHYDTAH-AWEZNQCLSA-N 470.388 6.274 0 40 JKAB O=C(COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)Nc1c(Cl)cccc1C(F)(F)F 8825475 OJEPZBCGJNHYOK-UHFFFAOYSA-N 468.258 6.261 0 40 JKAB O=C(Nc1cccc2c1N[C@@H](c1ccc(Cl)cc1)[C@H]1CCC[C@H]21)c1cc(F)c(F)cc1Cl 8846789 QYHFVNQQKSHJPJ-KXNSMUHISA-N 473.350 7.574 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)c2ccc(OCC(C)C)cc2)cc1OCCC 8867465 SXLJSVYTCXEYLD-UHFFFAOYSA-N 453.539 5.601 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2cc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)cc12 8870334 WLRRJJWNCNGXAY-UHFFFAOYSA-N 469.946 6.039 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCc4c[nH]c5ccc(F)cc45)c(C)c3cc2c1C 8877475 DJABJAKPIXOJFU-UHFFFAOYSA-N 474.532 5.685 0 40 JKAB biogenic O=S(=O)(c1cccc2ccccc12)n1ccc(-c2ccccc2OCc2ccc(Cl)cc2)n1 8888404 GIZCQLWIPMXIIG-UHFFFAOYSA-N 474.969 6.173 0 40 JKAB Cc1ccc(-c2nnc(Nc3ccc4c(c3)nc(C)n4Cc3ccccc3)c3ccccc23)cc1 8916366 LMLXACDOGNVGKA-UHFFFAOYSA-N 455.565 7.055 0 40 JKAB CCc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@@H](C(C)(C)CC)C4)cc1 8974120 HGOQUDLLWKMCJC-HXUWFJFHSA-N 475.654 7.490 0 40 JKAB Cc1ccc(C(=O)N(c2ccc3oc4c(c3c2)CCCC4)S(=O)(=O)c2ccc(Cl)cc2)cc1 9030605 DCUIBXXQKSSRNJ-UHFFFAOYSA-N 479.985 6.309 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1OC 9185383 HMMFNBSOBFZJDJ-DEOSSOPVSA-N 487.519 5.643 0 40 JKAB COC(=O)c1c(CSc2nnc(-c3ccc(OC(F)F)cc3)o2)nc2ccccc2c1C 9222699 JKLTUYVMBDKWGB-UHFFFAOYSA-N 457.458 5.274 0 40 JKAB c1ccc(CN2CCC3(CC2)Oc2ccccc2[C@H]2CC(c4ccc(-c5ccccc5)cc4)=NN23)cc1 9359230 BITFEHGSFRQLLT-WJOKGBTCSA-N 485.631 6.889 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2nnc(SCc3ccc(C(F)(F)F)cc3)s2)cc1 9366640 OOEZAVWDQYVAIX-UHFFFAOYSA-N 451.539 6.399 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCCC3 9375489 VMXASDXWXBBOGP-UHFFFAOYSA-N 451.979 6.622 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4o3)[C@@H](c3ccc(OC)cc3)C2)cc1 9444004 MYZXOJMVXCFXIR-HSZRJFAPSA-N 473.554 5.315 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(C(F)(F)F)c2)c1 9593188 GKZXKXZSGJQBTA-UHFFFAOYSA-N 478.492 5.182 0 40 JKAB CC[C@@]1(C)N=C(SCC(=O)Nc2ccc(C)c(C)c2)C(c2ccc(Br)cc2)=N1 9599346 PFQJHNAMOBONOV-JOCHJYFZSA-N 458.425 5.765 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2F)n2nc(SCc3ccccc3C)nc2N1 9608478 ZNJKTEGNZLNRIV-XMMPIXPASA-N 485.588 5.946 0 40 JKAB CCn1c(SCC(=O)N(Cc2cccs2)c2ccc(OC)cc2)nnc1-c1ccccc1 9799126 ADZGNSDXSHKHCG-UHFFFAOYSA-N 464.616 5.361 0 40 JKAB CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 9883753 HGUFKJQDZXGHBW-UHFFFAOYSA-N 490.865 5.431 0 40 JKAB O=C(c1ccc(Cl)cc1)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1 9907516 RPBYNSWPLGHVJM-UHFFFAOYSA-N 453.880 5.122 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)o1 9934462 PAVKBZGRDFTFCM-MTJSOVHGSA-N 490.537 5.245 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(C(C)(C)C)cc1 10111768 SCVLISXUOTUMAI-PIIWDFAUSA-N 472.654 6.249 0 40 JKAB COc1cc(NC(=O)c2cc(-c3cc(C)oc3C)nc3c2cnn3C(C)C)c(OC)cc1Cl 10430852 JMFUVAYPWIZLQF-UHFFFAOYSA-N 468.941 5.812 0 40 JKAB CCn1c(SCC(=O)N(C)Cc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1 11064201 FKXTZOPMCGBKTD-UHFFFAOYSA-N 479.831 5.132 0 40 JKAB Cc1cc(-c2ccc(NC(=O)c3c(F)cccc3F)c(C)c2)ccc1NC(=O)c1c(F)cccc1F 11617345 GVGRYCXULWHASK-UHFFFAOYSA-N 492.472 7.031 0 40 JKAB Cc1cc(OS(=O)(=O)c2ccc(C3CCCCC3)cc2)n(-c2cc(Cl)ccc2Cl)n1 11691539 HIHATTLJCJTBDR-UHFFFAOYSA-N 465.402 6.303 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccccc1-c1ccccc1 12376990 VKSXTWCNXXXCOD-UHFFFAOYSA-N 461.590 7.142 0 40 JKAB Cc1cc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c(C)n1Cc1ccccn1 12545982 ZUGZRUMDDFMSDC-UHFFFAOYSA-N 469.566 5.535 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccccc1 12549565 DDMWCWDVEIQWRE-UNMCSNQZSA-N 494.617 5.797 0 40 JKAB FC(F)(F)c1cccc(-n2c(SC[C@H]3CCCCO3)nnc2-c2ccccc2Cl)c1 12565524 OYHDNPFVJDFPPI-MRXNPFEDSA-N 453.917 6.268 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)c3ccc(Cl)cc3)nnc2-c2ccncc2)cc1 12595996 XYTABUFAOYBBCO-OAHLLOKOSA-N 450.951 5.355 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2cccc(Oc3ccccc3)c2)c2ccccc2)c1 12650057 UKNWUULQXSDEMJ-HHHXNRCGSA-N 451.522 6.633 0 40 JKAB CC(C)=CCCC1=C[C@H](C)C(COC(=O)Nc2ccccc2)(COC(=O)Nc2ccccc2)[C@H](C)C1 12654251 LFGMJEFIJHQQHH-BJKOFHAPSA-N 490.644 7.819 0 40 JKAB biogenic O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 12750476 DXIASAPROPJCDM-UHFFFAOYSA-N 455.554 5.101 0 40 JKAB COc1ccc2c(-c3cc4ccc(OCc5cccc(F)c5)cc4oc3=O)cc(=O)oc2c1OC 12884147 HAXYBJXHJMEPLN-UHFFFAOYSA-N 474.440 5.302 0 40 JKAB biogenic Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)c(Cl)c1 13100685 QMGRICBGBDJYCL-UHFFFAOYSA-N 480.996 6.134 0 40 JKAB COc1cccc(-c2nc(CC(=O)N(c3ccccc3)c3nc(C)cs3)cs2)c1OC 13109676 UWYGPYPTNMYXFG-UHFFFAOYSA-N 451.573 5.500 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(-c3cccs3)n2C2CC2)cs1)c1c(F)cccc1F 13114674 QHWTZCYHYLMKAL-UHFFFAOYSA-N 489.598 6.053 0 40 JKAB Cc1ccc(C)c(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)Nc2ccccc2C)c1 13117866 NNBSWJDIUVDETP-UHFFFAOYSA-N 462.018 6.849 0 40 JKAB O=C(CSc1cccc2cccc(Cl)c12)OCCN1c2cccc3cccc(c23)S1(=O)=O 13145554 UXWOOPRISSHFJJ-UHFFFAOYSA-N 483.998 5.491 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1 13497319 VSMDEUKIANKKHN-QHCPKHFHSA-N 482.627 5.371 0 40 JKAB CC[C@@H](C)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13497791 UTMWPQORALAGSW-HRFSGMKKSA-N 475.658 6.032 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498993 WVDUKCOIJKUUSS-VWLOTQADSA-N 472.637 5.286 0 40 JKAB Cc1ccc(-n2c(/C=C/c3cccc(C)c3)nc3ccc(I)cc3c2=O)cc1 13564281 IMNZLJOHXZVLOR-MDWZMJQESA-N 478.333 5.778 0 40 JKAB CC(C)=C[C@@H]1[C@H](C(=O)N(Cc2ccco2)[C@@H](C(=O)Nc2c(C)cccc2C)c2ccccc2)C1(C)C 13566895 CJMSQKBBXOLEDE-STROYTFGSA-N 484.640 6.843 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 13649861 ORFYHRDXMBUPSC-LJAQVGFWSA-N 488.653 5.265 0 40 JKAB Clc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4c(c3)OCO4)=NN21 13776903 MMJAEQLOKPMUPY-AUSIDOKSSA-N 483.749 6.074 0 40 JKAB Cc1ccc(-c2csc(-c3cc4ccccc4o/c3=N\c3ccc(Cl)c(Cl)c3)n2)cc1 13943219 IDBYMILSYWQKAW-COOPMVRXSA-N 463.389 8.071 0 40 JKAB O=C([C@@H](Sc1nnc(-c2cccc(Br)c2)o1)c1ccccc1)N1CCCCC1 14075146 XSQZATAOBIKZAJ-SFHVURJKSA-N 458.381 5.345 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1 14270984 WNXUFILQVFWZHG-AWNIVKPZSA-N 473.577 5.518 0 40 JKAB Cc1cc2sc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)nc2cc1Cl 14272441 RDYXHQFRXXTFKJ-HWKANZROSA-N 463.773 7.477 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccccc4Br)ccc3O)nc2c1 14275168 LSVFYLIAIYHOFR-UHFFFAOYSA-N 496.386 5.652 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1 14278003 IQGSJRSULRUGCD-XYOKQWHBSA-N 491.385 7.041 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccc(NC(=O)c3sc4cc(C)ccc4c3Cl)cc2)c1C 14405306 FJPNNMILXGABJQ-UHFFFAOYSA-N 495.048 6.981 0 40 JKAB CC1=Nc2c(c(C)nn2-c2ccc(F)cc2)[C@H](c2ccc(OCc3ccccc3Cl)cc2)S1 15085224 WPUWRXBOCJCQKC-VWLOTQADSA-N 477.992 7.438 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1F 15783680 BABNRHBDUCMXIE-PKTZIBPZSA-N 486.572 5.177 0 40 JKAB COc1ccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Sc2ccc(C)cc2)cc1 15860693 XQFAUCZBMIHWLX-UHFFFAOYSA-N 491.613 6.629 0 40 JKAB COc1ccc(-n2c(S[C@@H](C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)nc3ccccc32)cc1 15911701 AVMSIRFTVQWWOW-MUUNZHRXSA-N 493.632 7.123 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)CN2CCCC[C@@H]2C)sc2c1CCCC2 15946857 SXNOCCFQWUKUDY-HNNXBMFYSA-N 476.042 5.354 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](CCSC)NC(=O)OCc3ccccc3)ccc12 16042400 IRTVGGBKYUHXTL-OAQYLSRUSA-N 483.586 5.007 0 40 JKAB biogenic Clc1ccc(COc2ccc(Br)cc2CNCc2ccc3c(c2)OCO3)cc1 16401815 FKBJXXZANSHYOX-UHFFFAOYSA-N 460.755 5.700 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1OC 16741812 ZGWVHJJDPJONCI-XMMPIXPASA-N 475.928 5.517 0 40 JKAB Cc1ccc(NC(=O)Cn2nc(CNc3cccc(Cl)c3C)n(-c3ccccc3)c2=S)cc1 16769459 DIVKHWZOQONFKZ-UHFFFAOYSA-N 478.021 5.924 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4cccc(Cl)c4C)nc23)cc1 16846139 JPTRUDBWIRPWDN-UHFFFAOYSA-N 470.019 5.663 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1C 17207604 MHSMWUOMDZNNMJ-UHFFFAOYSA-N 483.391 5.554 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(N2C(=O)[C@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)cc1 17723871 LPQGYJKYATYEGO-BAGYTPMASA-N 492.497 6.031 0 40 JKAB CCC1(CC)O[C@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(O)(c2ccccc2)c2ccccc2)O1 18006575 ORLJVZOBJPDPLU-RNPORBBMSA-N 494.631 6.159 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 20236441 VSLLMDXQJRAZKL-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB Cc1ccc(Cl)cc1-n1c(=O)c2sc3ccccc3c2n(Cc2ccc(F)cc2)c1=O 20354873 FKBKLBXRKZBPFR-UHFFFAOYSA-N 450.922 5.516 0 40 JKAB CCN(c1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1ccc(SC)cc1 20455071 WYSTUAOZPFJZFR-RUZDIDTESA-N 480.655 5.431 0 40 JKAB O=C(c1cc(-c2ccccc2)nc2ccc(Cl)cc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20530294 QBZYKZVHWXXIHO-UHFFFAOYSA-N 485.971 5.242 0 40 JKAB COc1ccc2c(c1)c(CC(=O)OCc1nnsc1Cl)c(C)n2C(=O)c1ccc(Cl)cc1 21601655 DQQNWIOTRWZERE-UHFFFAOYSA-N 490.368 5.091 0 40 JKAB Cc1cccc(NC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@@H](c4ccccc4)C(=O)N23)c1 21937430 DGUZGNMLWMZNFH-VGSWGCGISA-N 454.555 5.087 0 40 JKAB Cc1sc2nc(CSCC(=O)Nc3c(Cl)cccc3C(F)(F)F)[nH]c(=O)c2c1C 22043221 DRKOITPTGQVRHW-UHFFFAOYSA-N 461.918 5.146 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(C)C)cc2)cc1C 22268298 GQGFWNNYUJUSPA-RUZDIDTESA-N 480.630 5.045 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 22529921 IRFNULXJYJUCHA-DEOSSOPVSA-N 466.603 5.517 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1 22531264 KTYPRWVLIAVJSI-MRXNPFEDSA-N 450.991 7.148 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)o2)cc1Cl 22537097 CIBHNJVXVNRRPK-UTSBKAFOSA-N 454.979 5.846 0 40 JKAB CCN(c1ccc(OCC(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1)S(=O)(=O)c1ccccc1 22540849 NIMCSYTYOWCKGU-JOCHJYFZSA-N 480.630 5.083 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(C)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nc2c1 22710216 QDLYFBKQXJPABB-NSHDSACASA-N 474.429 7.265 0 40 JKAB CN1CCN([C@H](CNc2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)c2cccs2)CC1 22917278 OOUVXDFITDFQRT-HXUWFJFHSA-N 490.702 5.094 0 40 JKAB COc1cccc(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2nc3ccccc3s2)c1 25390365 PIXQTUDGYFXBIC-UHFFFAOYSA-N 473.476 5.980 0 40 JKAB CC(C)N(CCn1c(S[C@@H](C)c2nc(-c3cccs3)no2)nc2ccccc2c1=O)C(C)C 26039950 KRFLZEAASKIUJU-KRWDZBQOSA-N 483.663 5.480 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1C(=O)N1CCCCCC1 26120844 UZKDEPIOOQWXJV-UHFFFAOYSA-N 473.447 5.532 0 40 JKAB Cc1c(C(=O)NC[C@H](c2ccc(C(C)(C)C)cc2)N2CCCC2)oc2cc(Br)ccc12 28290372 DBNWNROTAFEYAI-JOCHJYFZSA-N 483.450 6.368 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)c1 32126489 CSRCBWZRGTUZJY-UHFFFAOYSA-N 467.550 6.174 0 40 JKAB Cc1ccc(-c2nc(NC(=O)COc3cccc(C)c3C)sc2NC(=O)c2ccco2)cc1 32624609 VXANWTAFJLEFBR-UHFFFAOYSA-N 461.543 5.598 0 40 JKAB CCCc1c(C(=O)Nc2cccc(OC)c2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026817 GBDGDTYPBCITIT-UHFFFAOYSA-N 453.502 5.289 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cccc(-c4nc5cc(Cl)ccc5o4)c3C)o2)cc1C 33653295 NWXYPYNALNDAPO-UHFFFAOYSA-N 456.929 7.586 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O)Nc1ccc(F)cc1F 33696507 WPAAWSBJBSMYMX-WSDLNYQXSA-N 480.492 5.219 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccc3)N[C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 33718414 YCPLRWIUWVTTQW-DHWXLLNHSA-N 463.624 8.131 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)COc2ccc3ccccc3c2)c1 36331936 GOKPYWXTNKSFGL-ZJGIAAPESA-N 475.585 5.131 0 40 JKAB COc1cccc(-c2nc(CSc3nccn4nc(-c5ccc(C)cc5C)cc34)c(C)o2)c1OC 38651996 KHGCLFASUBIRGM-UHFFFAOYSA-N 486.597 6.286 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 38754553 DQKLUUWGVHXPOF-GGXMVOPNSA-N 488.653 5.987 0 40 JKAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)N3CCn4cccc4[C@@H]3c3ccccc3)c12 40069859 ZHGZMYAXPHNRTI-VWLOTQADSA-N 452.489 5.384 0 40 JKAB CCOc1ccccc1CCC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 40155083 JHLAHKPMJYBGGB-UHFFFAOYSA-N 452.576 5.074 0 40 JKAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1 44842836 OPTJYXXIQMEWST-GOSISDBHSA-N 472.994 5.472 0 40 JKAB CC(=O)C1=NN(c2ccccc2C)[C@@]2(CCC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1 59120698 UKTNXOXIVKEMIT-LJAQVGFWSA-N 482.653 6.933 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1oc2ccccc2c1CSc1ncccn1 62566660 CLESQXDMHSJWJO-UHFFFAOYSA-N 498.530 6.386 0 40 JKAB CCOc1ccc(Nc2ncccc2C(=O)N2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)cc1 62591864 JGWTUEPGMFJHFD-IBGZPJMESA-N 487.535 5.433 0 40 JKAB CCOc1cc(C(=O)N2CCO[C@@H](c3ccc(Br)cc3)C2)cc(-c2ccccc2)c1OC 71827154 SMOOTOZCGXQTRV-XMMPIXPASA-N 496.401 5.737 0 40 JKAB C[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]43C)[C@H]2[C@@H]1C 76945340 JXSVIVRDWWRQRT-ZWKZVQSZSA-N 488.709 5.033 0 40 JKAB in-vitro COC(=O)C[C@@H](c1cccc2cccnc12)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115491 LHEPERQVSXBCQN-IBGZPJMESA-N 467.477 5.114 0 40 JKAB biogenic CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(O)=C2[C@H]1c1ccc(C)cc1 100426706 ZRKASKGUZGYJLZ-LYZGTLIUSA-N 456.973 7.218 0 40 JKAB COc1ccc([C@H]2Nc3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(O)=C32)c(OC)c1OC 102739870 OZJUJEIBZTYYJG-RNODOKPDSA-N 482.924 5.378 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](SC(=N)N)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118925978 XEWCCXOFZWMFRK-NLGLWPDPSA-N 478.787 6.189 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCC(=O)O)[C@@H]3[C@@H](OC(C)=O)C[C@H]2C1 118926486 FWTXKFKWESMCHS-OVSJNOCLSA-N 476.654 5.620 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@@H]3C2=O)c1 137729343 VOLFQKQFFHZKNC-NWVWQQAFSA-N 458.945 5.666 0 40 JKAB Cc1cccc(N2C(=O)c3ccc(C(=O)N4[C@H](C(=O)c5ccccc5)[C@@H]4c4ccccc4)cc3C2=O)c1 138658723 DQQUGMCUARJVBK-MCYRVCNVSA-N 486.527 5.244 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2cccc(Cl)c2)cc1 166354430 VJLDHSAVGDEDMA-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CC[C@@H](Sc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)C(=O)Nc1ccccc1OC 206591396 RQOJEUCLYJRMEN-HXUWFJFHSA-N 483.590 5.163 0 40 JKAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2ccccc2Br)C1=O 215009689 PHPWQSNSYUTJGW-UDWIEESQSA-N 454.345 5.847 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2F)C(=O)N1Cc1ccccc1Br 215099504 NOKYJPCDCPVRTL-LPYMAVHISA-N 498.373 6.404 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 222821346 UYEQYXZGABXZEU-SFHVURJKSA-N 459.030 5.348 0 40 JKAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(CSc2ccccc2)cc1 223283444 NFONDPXZINKOBH-XMMPIXPASA-N 484.643 5.171 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 223365358 PUHUNWAOSNGKKF-AREMUKBSSA-N 495.088 5.907 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 223376781 GEOWAHDFDAHRDH-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccc(C)cc1 223409492 RBEAAAOPVXUAPU-QHCPKHFHSA-N 478.658 5.555 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C(=O)NCc2cccnc2)c2ccccc2)cc1 223565080 IFEILZDOYNGACW-PMERELPUSA-N 493.607 5.109 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)cc1 223584667 ANRVADDKQBLGSA-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 223639307 KONCBAVWLARVJB-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)c2ccc(C)cc2C)cc1OC 223656481 APSLHXAAHNGUFJ-CEZZIEKDSA-N 464.587 5.030 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 223739338 RDJBRUAKPJOYEY-QDPGVEIFSA-N 474.620 5.622 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223747506 MCMSYTJGYIGJIV-HXUWFJFHSA-N 485.839 5.749 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 223777473 XWPIUHSVFKUMBA-RUZDIDTESA-N 499.438 5.321 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223782305 LLLKUSZCJSZIDB-XMMPIXPASA-N 473.057 5.740 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223831622 OUYZWZZRCGCKLI-HXUWFJFHSA-N 473.082 5.666 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 223849982 WJQWWSXFICQNJC-GOTSBHOMSA-N 481.408 6.062 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223909443 LZNBJQJLGQBSRX-HNNXBMFYSA-N 471.812 5.196 0 40 JKAB Cc1cccc(OCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 224120720 KBONZVCAPXGQAA-SANMLTNESA-N 481.017 5.231 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccccc1C(C)C 224233959 JHSCTAGPJPXGEP-UHFFFAOYSA-N 493.047 6.322 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 224326622 HOZASQUYWLXWMQ-SVBPBHIXSA-N 467.642 5.683 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1CSc1ccc(Cl)cc1 224348696 TWPTVRPZKSSJHK-UHFFFAOYSA-N 452.790 7.200 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 224383515 TYNOQMOBEHNRBH-MRXNPFEDSA-N 485.452 5.555 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 224403165 TZSIKYXSVAAQOS-UHFFFAOYSA-N 487.021 5.247 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1Cl 224479462 UFBLPNRWBXBVNS-DNQXCXABSA-N 480.420 7.134 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccccc2Oc2ccccc2)cc1OC 224600927 LIBXTTATYRRLIQ-NKFKGCMQSA-N 484.508 5.499 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1COc1ccc2ccccc2c1 224642139 WYPXKHWNZBYRET-UHFFFAOYSA-N 465.471 7.089 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccc(Cl)s3)cc2)cc1 224693028 VAMREPWPBYDUKG-DNQXCXABSA-N 478.042 7.074 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224694002 QNWCHQHEBLGNLE-QHCPKHFHSA-N 450.623 5.329 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1Cl 224702373 SPTHAGDUQNSPGJ-HNNXBMFYSA-N 451.369 5.151 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 224705150 KTSFQJKASGDPHD-JOCHJYFZSA-N 481.489 5.806 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 224808364 BLMWQHKIFDVGEX-QFIPXVFZSA-N 479.448 5.569 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 224846314 RLXMLPPIZDWFNV-NRFANRHFSA-N 467.462 5.665 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 224875802 CEAPZHQVIOPIHX-QFIPXVFZSA-N 465.421 5.260 0 40 JKAB COc1cccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@H](C)C(=O)NC2CCCCC2)c1 224953361 QAHNTUQYXGLBHZ-OAQYLSRUSA-N 480.649 5.238 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224962451 QVWLRKBBPPUZAR-XMMPIXPASA-N 459.030 5.121 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 225279572 ONODTTPZCYRNFI-IRXDYDNUSA-N 451.394 5.013 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 225325020 XERMSZASOUNQMX-JOCHJYFZSA-N 465.421 5.323 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225336287 JFYYEJUCPZLACU-PKOBYXMFSA-N 479.448 5.629 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225479941 BHRSKIROSPIQNZ-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 225572469 LQABRAZOLXYRNX-QGZVFWFLSA-N 467.462 5.808 0 40 JKAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225590483 GAOXBSHQAAAEDK-UHFFFAOYSA-N 499.030 5.697 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225624466 JOIGDKASYIHYAF-SFHVURJKSA-N 477.476 6.165 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)c2ccccc2O1 225849954 DKKXQKJCQKMONS-DEOSSOPVSA-N 478.614 5.608 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225919875 CERWILRFCRAVGB-IYBDPMFKSA-N 456.015 5.359 0 40 JKAB Cc1nc(-c2cccc(NC(=O)c3cn4c5c(cc(Br)cc5c3=O)CC4)c2)cs1 226094152 GTQHWYWYQFLQDS-UHFFFAOYSA-N 466.360 5.004 0 40 JKAB Nc1ccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c(Br)c1 227148369 MAGMCKGCYZJLCS-ZZXKWVIFSA-N 452.135 6.250 0 40 JKAB CCCc1s/c(=N\C(=O)c2cccc(Br)c2)n(CC)c1-c1ccc(Cl)c(Cl)c1 408562348 PACRUYZJNOXHGP-DAFNUICNSA-N 498.273 6.999 0 40 JKAB CCOC(=O)Nc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1OCC 408585755 JDJVHOCTTFSJPX-UHFFFAOYSA-N 468.575 5.045 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(Br)cc2CNc2ccc(F)c(Cl)c2)c1 408610601 QMGVVLDUSMBSNP-UHFFFAOYSA-N 477.761 6.180 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC)cc3)c(Cl)c2)cc1 408625296 RTYWRPPCMXDCEK-UHFFFAOYSA-N 488.993 5.119 0 40 JKAB Cc1nnc(S/C(=C\c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C(=O)O)o1 408630842 DCTQPCZYBGJSNN-BWAHOGKJSA-N 479.561 6.721 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)o1 408636790 CHYZHMATVWEOBH-UHFFFAOYSA-N 496.013 6.532 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc4ccccc34)nn2-c2ccc(Cl)c(Cl)c2)cc1 408698223 MJUUKJDPDMVEAZ-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB COc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 408705912 QFERNWUSLMGBPP-AWEZNQCLSA-N 495.384 5.209 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S1 408807592 DGZZPMNAEYSCHR-UHFFFAOYSA-N 460.362 6.333 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(F)cc2)N[C@@H]1c1cccc(Cl)c1Cl 408994402 ZLUKPDSRFWTNIF-LJQANCHMSA-N 453.366 5.903 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccncc2)c1 409103666 DWJWUKSSGPPGDV-UHFFFAOYSA-N 453.930 5.161 0 40 JKAB CCCc1sc2nc(SCc3ccccc3Cl)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409111895 CZXZPLWSZJDQNZ-UHFFFAOYSA-N 475.466 7.307 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccc(F)cc2)cc1C 409112624 FHFDSNOWWULISC-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB Clc1ccc(COc2c(Cl)cc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 409116567 KRRGXRPZKYVSIE-UHFFFAOYSA-N 484.810 8.630 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)c(OCC)c1 409172779 LFFHOKXPFXCBPL-YBFXNURJSA-N 462.365 5.483 0 40 JKAB CCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(OC(C)=O)cc3)c3ccccc3n2)cc1 409180070 VFKBZKZQJAYFAC-UHFFFAOYSA-N 453.494 5.429 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409259038 XFISPHZQGFICNQ-UHFFFAOYSA-N 497.433 6.348 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc3ccccc23)ccc1Cl 409383135 ZPENEMCHGFTOBB-UHFFFAOYSA-N 450.947 5.855 0 40 JKAB CCc1nccn1Cc1cc(CN2CCC(Nc3nc(C)nc4sc(C)cc34)CC2)ccc1OC 585292689 NGXMXCPYKMNCOX-UHFFFAOYSA-N 490.677 5.200 0 40 JKAB COc1ccc(CNC(=O)c2ccc3c(c2)CN(C(C)C)CCCCCCCN3C(C)=O)cc1OC 643577942 KIRNEJWJWGJMJE-UHFFFAOYSA-N 495.664 5.161 0 40 JKAB CCCN1CCCCCCCN(C(=O)Cn2cc(C)cn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583286 NVRPNYZGVNSKSD-VPUSJEBWSA-N 494.680 5.227 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CC[C@@H](C)C3)c(OC)c1 644099 RVVYWRUQWVOYPP-CQSZACIVSA-N 468.550 5.534 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)n1-c1ccccc1 649479 VGNQIHQOHDGKTJ-GOSISDBHSA-N 472.570 5.265 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)c1ccc2c(c1)OCCCO2)c1cccc(I)c1 668043 MLXAGMFRXYQAJM-NRFANRHFSA-N 499.348 5.166 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327178 SBWBUXWTOZNHJY-UHFFFAOYSA-N 459.977 6.021 0 40 JKAB Cc1ccc(C(=O)N2CCc3cc(-c4nc(NC(=O)c5ccncc5)sc4C)ccc32)cc1 1354543 YYNSGUPDNIWIKE-UHFFFAOYSA-N 454.555 5.277 0 40 JKAB COc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1 1364157 GJHWGMCAYDQLHQ-UHFFFAOYSA-N 473.598 5.472 0 40 JKAB COc1ccc(NC(=O)N(CCc2ccccc2C)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 1371189 AMVUYUMCVHZKIW-UHFFFAOYSA-N 469.585 5.739 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 1378302 RBBKKKBZLBBPOQ-QFIPXVFZSA-N 452.986 5.008 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)sc2c1CCC2 1749356 DRVDLZINWKEIGK-UHFFFAOYSA-N 457.636 6.145 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(I)cc2C)ccc1OCc1ccccc1 1776820 HBVMBUAZYQYDDT-UKTHLTGXSA-N 499.348 5.839 0 40 JKAB Cc1cc(Br)cc(C)c1OCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1832934 LXQNIQAGZJUBFN-UHFFFAOYSA-N 483.793 6.175 0 40 JKAB CCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3cc(C)ccc3C)c(C(F)(F)F)oc2c1 1916118 NZBITSGKAGDUFS-CQSZACIVSA-N 450.409 5.551 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)cc(Br)cc23)cc1 2079562 DGIVSNRNLQMVNB-UHFFFAOYSA-N 461.359 6.542 0 40 JKAB O=C(NCCc1ccc(Cl)cc1Cl)c1cc2c([nH]c3ccccc32)c(CCc2ccccc2)n1 2120781 HPZYDTQAMOVLHP-UHFFFAOYSA-N 488.418 6.781 0 40 JKAB biogenic Cc1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)c1 2292777 UHGRHEFDDNZYRJ-UHFFFAOYSA-N 465.336 7.066 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccc(C)cc2C(C)(C)C)cc1 2367893 YJUOCDPVHBAQCP-UHFFFAOYSA-N 498.667 7.317 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 2446693 MTHDQTYOOZAYPE-UHFFFAOYSA-N 463.006 6.442 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OC(C)C)c(C)oc3c3ccccc23)cc1 2484239 QLNDMHHWQWGNAI-UHFFFAOYSA-N 467.543 5.659 0 40 JKAB Cc1cccc(C)c1OCCOC(=O)c1ccccc1SCCOc1c(C)cccc1C 2619909 WZFQMFRMJYRJQZ-UHFFFAOYSA-N 450.600 6.327 0 40 JKAB CCOc1ccccc1NC(=S)Nc1ccc(Sc2ccc(Br)cc2)cc1 2623497 JUOYHBOTADXIJN-UHFFFAOYSA-N 459.434 6.808 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CN4C(=O)N[C@@]5(C[C@@H](C)CC(C)(C)C5)C4=O)cc3)sc2c1 2660946 QKRSYDROEUTYBD-CBZJRKILSA-N 490.629 5.347 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(Cl)cc2)c1C 2720922 VVEKAEPYRDJQFM-UHFFFAOYSA-N 489.000 5.868 0 40 JKAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)no1 2753882 ZKUXVPJVFAAQAF-UHFFFAOYSA-N 484.537 5.251 0 40 JKAB COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)Cc1ccc(Br)cc1 2767262 YDZSMXXDQKOBAL-UHFFFAOYSA-N 480.383 6.299 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)s2)cc1 3220230 HHSJAQQZBNHAHC-UHFFFAOYSA-N 459.906 5.388 0 40 JKAB COc1cc2c(cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1)oc1ccccc12 3321119 PGMIHKYUUFKBFT-UHFFFAOYSA-N 479.488 5.621 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(OC)c1 3418047 XVMJMASPNHVKOL-UHFFFAOYSA-N 456.498 5.023 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1cc3c(s1)CC[C@@H](C)C3)oc1ccccc12 3420423 TXNCLTIHBCYWDH-CABCVRRESA-N 463.555 5.965 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(NC(C)=O)cc2)cc(Br)c1OCCC(C)C 3431770 VZUDOFBIYGFMDZ-UHFFFAOYSA-N 463.372 5.483 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1c(C)nn(-c2ccc(C)cc2)c1Cl 3437702 VUADPDZCJVRRDD-QFIPXVFZSA-N 499.398 5.904 0 40 JKAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 3441173 SEQOMHIIMLHISW-MBSDFSHPSA-N 498.608 5.337 0 40 JKAB COc1ccc(C(=O)N(c2ccc(Oc3ccccc3)cc2)c2nc3ccccc3s2)cc1OC 3442047 FHWJUKZWMNVFSO-UHFFFAOYSA-N 482.561 7.084 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC3CCCCC3)cc2c1 6300407 OYTUQTNGZQSZQC-UHFFFAOYSA-N 451.611 5.493 0 40 JKAB C[C@@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)c1ccccc1 8444746 DKNGMEDSYHMMPF-OMWUSAIZSA-N 493.327 5.797 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 8613922 KUGSONPQWLBSRT-UHFFFAOYSA-N 480.895 5.363 0 40 JKAB Cc1cccc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(O)nc12 8674177 RUSMMCWHLBQXAL-XMMPIXPASA-N 476.650 5.811 0 40 JKAB aggregator COc1ccccc1-n1c(SCc2coc(-c3cccs3)n2)nnc1N1CCCCC1 8710850 MWKOGSNUXBBOQB-UHFFFAOYSA-N 453.593 5.275 0 40 JKAB CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 8740045 PBWOIPCULUXTNY-IJDJAVTPSA-N 456.755 8.596 0 40 JKAB biogenic CCC(C)(C)c1ccc(OCCCCNC(=O)C(c2ccccc2)c2ccccc2)c(C(C)(C)CC)c1 8767960 SAVIUCNHUDWCSC-UHFFFAOYSA-N 499.739 8.169 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2Cl)CC1 8832508 BSGNDLLYYVGFGB-UHFFFAOYSA-N 454.785 5.348 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1 8834885 VUYKFXGAOAQUKD-HSZRJFAPSA-N 468.981 5.122 0 40 JKAB COc1c(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc2ccccc2c1Br 8900689 ZDRIQBUYYOBCIL-UHFFFAOYSA-N 482.761 7.309 0 40 JKAB Cc1ccc2c(=O)cc(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)oc2c1 8915374 QUTQFOTYDTZBEL-UHFFFAOYSA-N 455.441 5.778 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(Cl)ccc(Cl)c3s2)cc1 8956102 RBOXUDKSWVRHER-UHFFFAOYSA-N 492.409 5.965 0 40 JKAB O=S(=O)(c1cc(Br)ccc1Br)N(Cc1ccccc1)Cc1ccccc1 9082884 ZWFABCOMCRHTDA-UHFFFAOYSA-N 495.236 5.603 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3c(ccc4ccccc34)N12 9089694 JQGVMZCUNUMEHY-NGAUBYBASA-N 484.555 5.402 0 40 JKAB CCc1ccc(-c2nc3c(c(SCc4ccc(Cl)cc4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116397 QDXPOUSZRZJAIZ-UHFFFAOYSA-N 490.028 6.544 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9218972 LMOICIMCTJEOBC-LBPRGKRZSA-N 484.557 5.196 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCCSc2nc3ccccc3[nH]2)cc1 9245349 PPZPJSISGVOOEW-UHFFFAOYSA-N 460.559 5.335 0 40 JKAB Cn1cc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)c2ccccc2)c2ccccc21 9272536 BRMIXCYTNROMIP-XMMPIXPASA-N 458.359 5.932 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2cccc(Cl)c2)cc1 9295348 PFILKGGLGOBHIH-DHIUTWEWSA-N 492.004 5.217 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(Br)cc3)n2)cc1Br 9354159 BSAMXLKXMZZWEJ-UHFFFAOYSA-N 468.170 5.596 0 40 JKAB COc1ccccc1-c1c(-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O)n[nH]c1C 9410075 IZFNVZZUGBXMFZ-UHFFFAOYSA-N 455.341 6.652 0 40 JKAB C[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9461635 XJCSSAKJSDAGOB-LBPRGKRZSA-N 484.557 5.196 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 9633817 CNGGPOKYRILLSI-UHFFFAOYSA-N 458.587 5.183 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@H](C)C(=O)Nc3ccc(Cl)cc3)n2)cc1 9908092 GACSLYUHLRJTFJ-GOSISDBHSA-N 487.995 6.068 0 40 JKAB COc1ccc(CN(CC[C@@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1OC 9913351 LEOCRMFSMDUZLO-RPBOFIJWSA-N 491.628 6.318 0 40 JKAB biogenic C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 9966283 IZXZQQGMMYJYBX-RBUKOAKNSA-N 492.048 5.601 0 40 JKAB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccc(Br)s2)c2cc(Cl)ccc21 10059530 WAAQCNPYOADVPW-QFIPXVFZSA-N 490.806 5.480 0 40 JKAB COc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 10111931 YLVQHTKJHDAMIK-NRFANRHFSA-N 494.657 5.374 0 40 JKAB O=C(CSc1nnc(Cc2ccc(Br)cc2)o1)Nc1ccc(Cl)cc1Cl 10475633 DXOXCAFLVPHLBA-UHFFFAOYSA-N 473.179 5.461 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2ccc3ccccc3c2)C1=O 12344318 VXWQRKMWPOLQSX-OVVQPSECSA-N 467.590 7.408 0 40 JKAB COc1ccc2oc(=O)c(C(=O)Oc3ccc(Oc4ncc(Cl)cc4Cl)cc3)cc2c1 12371484 WIBFNTCYPSFEDJ-UHFFFAOYSA-N 458.253 5.515 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2F)cc1 12479505 UJMSHCPGBNWRDI-VWLOTQADSA-N 464.537 5.654 0 40 JKAB O=C1Nc2cc(Cl)ccc2/C1=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O 12532821 WDXABVBUIUGNNY-FYJGNVAPSA-N 465.896 5.792 0 40 JKAB Cc1ccc([P@](=Nc2cccc(C(F)(F)F)c2)(N2CCN(c3ccccc3)CC2)C(C)(C)C)o1 12581025 QZQDGGIMKNAKAJ-UMSFTDKQSA-N 489.522 7.301 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)Nc2c(C(C)C)cccc2C(C)C)c1 12793584 NPTSZCRFRBCJMD-UHFFFAOYSA-N 495.483 5.979 0 40 JKAB CC[C@@H]1CCc2nc3sc(C(=O)Nc4ccc(F)c(F)c4)c(N)c3c(C(F)(F)F)c2C1 12858057 HWBLPSCIBODPQF-SECBINFHSA-N 455.452 5.943 0 40 JKAB O=C(c1ccccc1Cl)N1N=C(c2cccs2)C[C@H]1c1cc2ccccc2nc1Cl 13027675 XVQJAUYPAFPPEJ-FQEVSTJZSA-N 452.366 6.595 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3Cl)cc2C(=O)Oc2ccc(-c3nnco3)cc2)cc1 13095163 RECGCAJGLKNDHG-UHFFFAOYSA-N 456.889 5.770 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCC[C@@H]2c2nc3ccccc3s2)nc1 13096414 AQRCCAJCVRPFKI-OAQYLSRUSA-N 464.616 5.248 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(S[C@H](C)C(=O)Nc2ccc(Br)cc2)o1 13112202 SEKZVAPITREDLT-NWDGAFQWSA-N 466.332 5.231 0 40 JKAB Cc1cc(OCCO[C@@H]2OCCO[C@H]2OCCOc2ccc(C(C)C)c(C)c2)ccc1C(C)C 13300985 MXJODWHZNDWEPC-VSGBNLITSA-N 472.622 5.740 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)c4ccc(OC)cc4)n12)CC[C@H](C)C3 13499767 XGJJERPLBBOPSR-ZDUSSCGKSA-N 452.605 5.010 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc3ncccc3c2)c1 13505616 KKMAHRBZFKQEGB-MUUNZHRXSA-N 497.664 6.750 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc(C(C)(C)C)cc1 13672476 VOPHLMPJAODHKJ-QGZVFWFLSA-N 471.022 5.929 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 13712807 FZRLQWZPQFPYTO-UHFFFAOYSA-N 475.614 5.038 0 40 JKAB O=C1NCc2ccccc2C1(c1ccc(Br)cc1)c1ccc(Br)cc1 13756133 KLFKLAMABLTOMJ-UHFFFAOYSA-N 457.165 5.176 0 40 JKAB Brc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(-c3ccccc3)cc1)O2 13940438 YFESHSOFBQAGBB-IXCJQBJRSA-N 481.393 7.358 0 40 JKAB COc1ccc(NC(=O)CCN2C(=O)c3ccccc3[C@H]2c2c(C)[nH]c3ccccc23)c(OC)c1 13955510 UGBAUVVCEONVKM-MHZLTWQESA-N 469.541 5.068 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)Nc1cc(Cl)ccc1N1CCOCC1 14049022 GFSSNHPLKJRISG-UHFFFAOYSA-N 480.779 5.710 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)Nc1ccc(F)cc1Cl 14109792 CPVGMFDWZKLLQJ-CQSZACIVSA-N 472.998 5.967 0 40 JKAB O=C(c1cccc(CSc2cc(Cl)ccc2Cl)c1)N1CCN(C(=O)c2ccco2)CC1 14119124 TYFWORFCTGQKPZ-UHFFFAOYSA-N 475.397 5.477 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc1Cl 14275692 MXWNKGMXXWVMAA-UHFFFAOYSA-N 479.989 6.291 0 40 JKAB CCSc1nnc2c(n1)O[C@@H](c1ccc(Br)s1)N(C(=O)CC)c1ccccc1-2 15016049 OIPGQGCSNUBMEE-SFHVURJKSA-N 477.409 5.309 0 40 JKAB CC[C@@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)NC1CCCCC1 15318940 LBTBSRAMPLSCLN-MZBJOSPHSA-N 451.950 5.071 0 40 JKAB C[C@H](SCc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)C(=O)NCc1ccccc1Cl 15494386 MIJBMESKQIBZAZ-ZDUSSCGKSA-N 488.009 5.382 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CC(C)C[C@H]4C)cc3n2)cc1OC 15931265 ISORUJPEZBIVOA-GOOCMWNKSA-N 476.499 5.081 0 40 JKAB CC[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc(I)c(O)c(OC)c2)N3)C1 15945394 SRDLVXSMOJNHAF-XLFHBGCDSA-N 484.359 5.011 0 40 JKAB CCOc1ccc([C@@H](CNC(=O)c2ccccc2Br)c2c[nH]c3ccccc23)cc1OC 18136618 WVUNCHQILHFEGJ-HXUWFJFHSA-N 493.401 5.900 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H]2CCCc3ccccc32)c(C)c1 20013356 KAQZWDJFYZDEQR-HHHXNRCGSA-N 490.669 5.039 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(F)cc1 20449533 VBMBVHICDYMBPG-OAHLLOKOSA-N 458.942 5.180 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 20460309 DQOVEBHIZZLNHD-JOCHJYFZSA-N 480.630 5.083 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1cc(Cl)ccc1Cl 20528483 MCYOCGWWJPWNRJ-AWNIVKPZSA-N 480.395 5.608 0 40 JKAB Clc1ccc(-c2nnc(SCc3ccc(I)cc3)o2)c(Cl)c1 20759815 FURVCGCISNFBSE-UHFFFAOYSA-N 463.127 5.940 0 40 JKAB CCCc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nc2s1 20859495 UYTRFWDTJSSICY-UHFFFAOYSA-N 476.602 5.232 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1ccc2nc(SCC(=O)Nc3nccs3)sc2c1 21149509 YWIYGHHZJXDWNU-UHFFFAOYSA-N 491.019 5.155 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1 21795061 QNTJLCWCCGQQPS-VWLOTQADSA-N 488.613 5.242 0 40 JKAB CCC[C@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3c(C)cc(C)cc3C)N2C1=O 21936208 BQCBTEZTRCIKIC-RTWAWAEBSA-N 462.619 5.521 0 40 JKAB CCOc1ccc([C@H]2Nc3ccccc3SC3=C2C(=O)N(c2ccc(Cl)cc2)C3=O)cc1 22571546 YEYSAKATWBBQET-JOCHJYFZSA-N 462.958 5.825 0 40 JKAB CN1CCN(CCCCN2c3ccccc3Sc3ccc(C(=O)c4ccccc4)cc32)CC1 22859371 YVRLVNJCHMOEHI-UHFFFAOYSA-N 457.643 5.548 0 40 JKAB Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3nc4c(s3)CN(C)CC4)c2c1C 23989442 OHZSMFICODQPBT-UHFFFAOYSA-N 467.645 5.156 0 40 JKAB C[C@@H](c1nnc(S[C@H](C)C(=O)N(C)Cc2cccc(F)c2)n1-c1ccc(F)cc1)N1CCCCC1 24093190 HLPCHFUDCPFIPY-RBUKOAKNSA-N 499.631 5.232 0 40 JKAB Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1ccccc1Br 27921385 FMUWXJQDEWAIQN-UHFFFAOYSA-N 463.173 5.326 0 40 JKAB O=C1CN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@@H](c2ccc(F)cc2)c2ccc(Cl)cc2N1 28047888 QSXUPQOJDYNCTD-MHZLTWQESA-N 498.941 5.894 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNc1ccc(C)c(C)c1 28296673 TXVZNZGMWKAOIE-GDLZYMKVSA-N 474.648 7.682 0 40 JKAB Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@H]3[C@H](c4ccc(O)cc4)c4c(O)cc(O)cc4[C@@H]23)cc1 32052445 YNVJOQCPHWKWSO-ZBVBGGFBSA-N 454.478 5.079 0 40 JKAB in-vitro,metabolite CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1 35126228 XKTINXVCSPOYEA-KRWDZBQOSA-N 461.945 6.644 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccc(C)c(C)c2)cc1OCC 35176368 WJDDQZBHVGJTAD-UHFFFAOYSA-N 453.320 5.348 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc3c(c2)OCCO3)N2C[C@@H](C)C[C@H](C)C2)c1C 36405663 XRXVBSQYFGNTKU-XOWTYJCDSA-N 480.630 6.049 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 44840782 QLILZEPNOCUCOS-SFHVURJKSA-N 456.995 5.557 0 40 JKAB Cc1cc(-n2nnc(C(=O)OCc3nc(-c4ccccc4C)oc3C)c2C)ccc1Br 45900482 VTEYVUMXKLMWSZ-UHFFFAOYSA-N 481.350 5.275 0 40 JKAB O=C(NC(Sc1ccccc1)=C(Sc1ccccc1)Sc1ccccc1)c1ccccc1 57291948 XAHVUUOSONBFOV-UHFFFAOYSA-N 471.672 7.920 0 40 JKAB Cc1cccc(N(C)C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)c1 57487834 XVJZGYVPINIFGA-UHFFFAOYSA-N 455.992 5.164 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)c1ccc(OC)cc1 59195383 ZGSLRMRKQZLNJS-KGENOOAVSA-N 477.900 5.311 0 40 JKAB Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc2nsnc2c1 59294046 FVELCCIMNQYGOA-UHFFFAOYSA-N 461.597 5.403 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2nc(SCc3ccccn3)sc2c1 59417613 RSVLDFIVIRTXJA-UHFFFAOYSA-N 453.548 5.937 0 40 JKAB CCCCOc1ccc2oc(C)c(C(=O)Nc3nnc(SCc4ccccc4F)s3)c2c1 61997184 NBVJPNKZFMTUNK-UHFFFAOYSA-N 471.579 6.455 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3cc(OC)ccc3OC)c2c1 71328620 OBHDPAFLYVNRQR-UHFFFAOYSA-N 486.524 5.113 0 40 JKAB C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 95949700 BSWMLCQZWDFKSJ-IBGZPJMESA-N 468.428 5.728 0 40 JKAB CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1[C@@]1(C)CC[C@H]3c4ccc(OC)cc4CC[C@@H]3[C@@H]1C2 96115658 JCFVUQKPWFHZHI-BNXGODSSSA-N 495.685 6.488 0 40 JKAB COc1cccc(N(C(C)=O)c2nc(/C=C3/N=C(c4ccc(C(C)(C)C)cc4)OC3=O)cs2)c1 96924561 LMMXXNFAJTWCSC-LPYMAVHISA-N 475.570 5.478 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Br)cc3)cs/c2=N/C(=O)c2ccccc2)cc1C 100047676 OSOVMXBIPHXRGL-SHHOIMCASA-N 463.400 6.326 0 40 JKAB CC[C@H](C)C[C@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CC[C@@H]1C 100257577 FVYDVAOTXPELMH-ZKNZJULSSA-N 453.623 6.338 0 40 JKAB endogenous,in-man CC1(C)[C@H](CC(=O)N[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)C[C@@H]1C(=O)N[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 101462849 JXULHEGZLRKCOQ-QSYNPHDBSA-N 456.715 5.701 0 40 JKAB CCOc1ccc(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)cc1 103019253 BZLAEOUTQVEXCK-PXLXIMEGSA-N 452.432 5.744 0 40 JKAB Fc1ccc(COc2c(Br)cc(C(=S)N3CCCC3)cc2Br)cc1 107663479 BZFNGRGCZGGPFS-UHFFFAOYSA-N 473.205 5.701 0 40 JKAB CNC(=O)OCCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118927356 FFPJXROPWLFEGB-HMJHITTHSA-N 489.785 7.849 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1 199407522 HVDMLIJMFZVWPW-PMERELPUSA-N 474.560 6.598 0 40 JKAB O=C1S/C(=C/c2cccc(OCCOc3ccccc3)c2)C(=O)N1Cc1ccc(Cl)cc1 214172834 HRNHOKMMMHQATH-XQNSMLJCSA-N 465.958 6.034 0 40 JKAB Cc1ccccc1N(CC(=O)N(C)Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 216462254 DZOZZPGBKZCVLD-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 222688331 WTOFYFRWPKQGPH-JOCHJYFZSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc2ccccc12 223183112 LTLHRHFVPMXPPS-MOPGFXCFSA-N 497.433 5.313 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 223392507 BESWUABFJOAREA-QHCPKHFHSA-N 467.009 5.594 0 40 JKAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223429895 ZMXXMTJJLNPSJE-VWLOTQADSA-N 485.411 5.069 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 223432081 NDXOMRUWIDRHNY-IBGZPJMESA-N 489.012 5.477 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCCc1ccc(OC)c(OC)c1)c1ccccc1 223482032 VGVFDTQHAXSCBT-MUUNZHRXSA-N 492.591 5.072 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223483338 RADJCNCPPPXKDW-OAQYLSRUSA-N 499.866 6.056 0 40 JKAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 223485830 IXSLESJQVYCVSV-XMMPIXPASA-N 452.957 5.521 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 223495461 FSRHBMPQMWDXGP-LJAQVGFWSA-N 482.599 5.688 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 223619473 IQCYRPTZIJFIOT-MUUNZHRXSA-N 486.656 5.939 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 223901293 FKIYNTWOKAFSOI-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Cl 223989675 KVRDJZBWXXRQMG-NRFANRHFSA-N 481.420 5.105 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224226140 HYUKWORWTUHSFM-SANMLTNESA-N 472.629 5.237 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224461183 RDHOWJPFMVZQKU-BJKOFHAPSA-N 478.042 6.965 0 40 JKAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1C 224492333 CNOJCNRZWBYFOL-LEWJYISDSA-N 455.425 5.459 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c5c(cccc35)CC4)Oc3ccc(C)cc32)cc1 224506350 AIOANAPJXDALCD-MHZLTWQESA-N 498.604 5.150 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1cccc2ccccc12)[C@H](C)C(=O)NC1CCCCC1 224701546 VREYYYQHMJLAJX-HSZRJFAPSA-N 456.630 5.947 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C(C)(C)C 224704289 PIWJPQWLLCEWIP-SFHVURJKSA-N 489.454 5.067 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)c1 224831728 KIVLBEZBZDPSCP-IZZNHLLZSA-N 485.613 5.078 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 224875470 XCUXTJVCVOLULA-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c1 224878658 OUPSKFBLJWJXTA-DHIUTWEWSA-N 490.972 5.107 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224940410 SVAPCXNYBRAPKT-MHZLTWQESA-N 488.603 5.212 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 224982717 NVQLJCZNXBBNKU-VWLOTQADSA-N 466.984 5.186 0 40 JKAB O=C(Cc1ccc(-c2csc(-c3ccncc3)n2)cc1)NC(c1ccccc1)c1ccccc1 225340891 QILFGAYWLHYJRK-UHFFFAOYSA-N 461.590 6.320 0 40 JKAB Cc1cc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)ccc1Br 225341124 VVIUQAURBJEMID-UHFFFAOYSA-N 464.281 6.284 0 40 JKAB S=C(NCCSCc1ccc(Cl)c(Cl)c1)Nc1ccc(OC2CCCC2)cc1 225346637 AFCYVGNOELVVOI-UHFFFAOYSA-N 455.476 6.535 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225424631 DMICZRCAHBBUIJ-ZWKOTPCHSA-N 465.034 5.087 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccco1 225546153 YDOIPZZRXLNJLZ-SVBPBHIXSA-N 499.640 5.088 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(CC)c1C 225547094 JGRROJAWAKZJCM-CLJLJLNGSA-N 475.662 5.084 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225608578 BCJLGZZDXWWGIV-GCJKJVERSA-N 475.029 5.012 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225755070 XMWDPEMWIRFREG-GDLZYMKVSA-N 470.657 5.648 0 40 JKAB CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1C(=O)OC 225766556 ALBGOEPIOOXLGR-UHFFFAOYSA-N 464.389 6.409 0 40 JKAB C[C@H](NC(=S)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1)c1ccccc1 225961848 RZGSPQAFGUZUJN-FQEVSTJZSA-N 481.625 5.879 0 40 JKAB Clc1ccc(C2=NN3[C@H](c4ccc5noc(-c6ccccc6)c5c4)Oc4ccccc4[C@H]3C2)cc1 252393814 LYSUZTNPEXHKKC-UHSQPCAPSA-N 477.951 7.391 0 40 JKAB Cc1cccc(-c2nc3sc(=Cc4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n3n2)c1 254392088 OWPFQHOBTYFQLZ-UHFFFAOYSA-N 454.338 5.241 0 40 JKAB O=C(c1ccnc(Cc2ccccc2F)c1)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1 257257887 KRMTXPUBDLCOFJ-AREMUKBSSA-N 455.533 5.758 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)c4sc(-c5ccccn5)nc4C)C3)o2)c1 257268683 MMSSCCXAKPJCPX-LJQANCHMSA-N 474.586 5.121 0 40 JKAB C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(Cl)c1)C[C@]2(C)NC(=O)c1cccc(C(F)(F)F)c1 257277403 NXUSOMAKOHAMHN-XKWXGUCDSA-N 465.943 6.814 0 40 JKAB COCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(Br)cc2)C1 257278794 ODRQHGMUJYLSGD-RZUBCFFCSA-N 450.348 5.092 0 40 JKAB Cc1ccc(C(=O)N2CCOC[C@@H](Cc3cccc4occc34)C2)cc1NCc1ccncc1 257303344 SGVCTNMGPXWYEG-QFIPXVFZSA-N 455.558 5.080 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1[C@H]2CC[C@H]1CC(Cc1cncc3ccccc13)C2 257326101 WVUZHPFDPXXKKP-ZEQRLZLVSA-N 450.542 5.443 0 40 JKAB CCOc1cc(C(=O)Nc2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(C)cc1 408552520 JHDCKAWYFJWOLV-UHFFFAOYSA-N 488.809 6.949 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)sc2c1CCN(C)C2 408564319 VSWAYRPDPOQLNJ-UHFFFAOYSA-N 466.628 5.376 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2c(C)cccc2C)cc1C 408577023 IBRCJLPWSMMZBI-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(C)C)cc1)c1ccc(F)cc1 408586149 LNIRZVGSJFARPW-UHFFFAOYSA-N 470.566 5.100 0 40 JKAB O=C(Nc1ccccc1Br)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408618277 FOMDVFJMRYREJM-UHFFFAOYSA-N 453.723 5.844 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)N1CCCCC1 408636544 RXHPYWUDFFXZOP-UHFFFAOYSA-N 460.905 5.094 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2C(=O)c2ccccc2)C1)c1ccc(Cl)cc1 408646819 IVOXUUKOHNQUAL-GOSISDBHSA-N 496.346 5.003 0 40 JKAB O=C(O)c1cc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)ccc1Cl 408651534 GQYOAZPCDIADJK-SCAKWATOSA-N 498.749 5.136 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(NC(=O)c5ccccc5)cc4)c3)C(=O)[C@@H]2C1 408678618 FVINWWBQUXGHLW-LOSJGSFVSA-N 479.536 5.037 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408682896 KGNGVHPYMNNAKQ-BVGQSLNGSA-N 479.791 5.625 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]12 408720412 OADSSPFSCDLNDA-TYMAPWMDSA-N 489.615 6.409 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccc(Br)cc3)sc2-c2ccccc2)cc1 408723043 PTABJAWVMOEEAK-UHFFFAOYSA-N 465.372 6.501 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1)c1ccc(F)cc1 408980893 GHRCGKXTXPVPFE-IRXDYDNUSA-N 454.548 5.090 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCc1cccc(F)c1 408990149 MXVWXSKYEQXLQG-UHFFFAOYSA-N 464.562 6.450 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 409023335 KIMVPMDOTVACGH-VCHYOVAHSA-N 461.923 5.071 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2C)c2ccc(C)cc2C)cc1 409028704 QOCNOGTWNVBUPO-UHFFFAOYSA-N 496.698 5.165 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(C)cc1 409055700 PHAMJNWZSWAUMJ-NDENLUEZSA-N 490.419 6.180 0 40 JKAB COc1ccc(Br)c2c1-c1nc(NC(=O)C(c3ccccc3)c3ccccc3)sc1C2 409058832 UAAGFPKZNIEORT-UHFFFAOYSA-N 491.410 6.256 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)cn(CC(=O)N(CC)CC)c12 409125374 AAYDQAKAHHWUAB-ULJHMMPZSA-N 489.641 5.351 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O 409144330 FKDJUIHZQFNHFG-NTEUORMPSA-N 474.785 5.529 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(C)C)c(OCC)c3)C2=O)cc1 409165212 UVMIWRQNJXFQNV-UCQKPKSFSA-N 498.601 5.194 0 40 JKAB CCCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C1=O 409234225 JFPKXGFOLOSRAX-WQRHYEAKSA-N 496.810 6.136 0 40 JKAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cc2cccc(OC)c2o1 409352982 XUNCDYZREINFDH-UHFFFAOYSA-N 465.560 5.060 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OCC(C)C 409359175 WKXNQMQESYDXEN-QRVIBDJDSA-N 482.602 5.412 0 40 JKAB COc1cc(C2=Nc3ccccc3N[C@@](C)(c3cc(OC)c(OC)c(OC)c3)C2)cc(OC)c1OC 585145625 GYNFYMAPAMSCTF-MUUNZHRXSA-N 492.572 5.590 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccc(Cl)cc2)c(NC(=O)c2ccccc2)s1 585152351 SFUMWRBOWDTTLR-UHFFFAOYSA-N 498.391 6.387 0 40 JKAB CCN1CCCCCCN(C(=O)CCc2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582116 LJOKOSJOBZPKAE-IAPPQJPRSA-N 476.661 5.874 0 40 JKAB Cn1c(SCC(=O)c2ccc3ccccc3c2)nnc1-c1ccc(NC(=O)c2ccc(F)cc2)cc1 624667 JOGYEHJCAFSDDF-UHFFFAOYSA-N 496.567 6.002 0 40 JKAB O=C(Nc1ccc(Br)c2cccnc12)c1ccc(COc2ccc(Cl)cc2Cl)o1 659151 FWMBASANUICQSP-UHFFFAOYSA-N 492.156 6.728 0 40 JKAB O=C(/C=C/c1ccco1)Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 843708 NVZHIYCHIUGEPP-VMPITWQZSA-N 490.684 5.998 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)NCCc1ccccc1 1022968 QHOXZXXQNYUWIZ-UHFFFAOYSA-N 465.575 5.139 0 40 JKAB COc1cccc(NC(=O)CSc2ncnc3c2sc2nc(C(C)C)c4c(c23)CCCC4)c1 1305207 QPZGCHAXQNTGQI-UHFFFAOYSA-N 478.643 5.981 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccccc2Cl)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 1327063 BTNXTJVEGWRLGH-UHFFFAOYSA-N 475.976 6.041 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1 1353907 XIEKKOCOYVOXDK-MHZLTWQESA-N 488.609 5.600 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccc(C)cc2)N(C(=O)Cc2cccs2)c2cccnc2)cc1 1354046 VCVMMGSJWSAZCA-MHZLTWQESA-N 485.609 5.094 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3sc4ccccc4c3Cl)cc2c1 1366913 KPIJOJIIOIULDA-UHFFFAOYSA-N 492.984 6.231 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1c(C)cccc1C)c(C)n2C(=O)c1ccc(Cl)cc1 1426163 WZTSDTLADRJBCV-UHFFFAOYSA-N 460.961 6.098 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@@H](C)C3 1801311 DDTCFLVVMSFZRT-MRXNPFEDSA-N 486.659 5.406 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccccc2C(C)C)sc(C)c1-c1ccc(Cl)cc1 1979823 NHEBHKSABFLGDR-UHFFFAOYSA-N 472.006 6.695 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccccc3)cc2)cc1 2078903 GGUURPULSAPXOC-LJAQVGFWSA-N 491.587 7.017 0 40 JKAB Cc1c(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2098248 GGZQOPCAWIQMFY-QFIPXVFZSA-N 461.514 5.063 0 40 JKAB biogenic Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C(=O)C3(Cc4ccccc4N4CCC[C@@H]43)C2=O)cc1 2241415 NMBUWLZUYIKCNF-RUZDIDTESA-N 465.553 5.015 0 40 JKAB Cc1cc(C)n(-c2nc(SCc3ccccc3Cl)c3c4c(sc3n2)COC(C)(C)C4)n1 2343840 CRTKGYHFJCVXJX-UHFFFAOYSA-N 471.051 6.291 0 40 JKAB CCCSc1nc(SCC(=O)Nc2ccc(C)cc2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 2394433 IIJISWJMLSLJPD-DEOSSOPVSA-N 487.716 6.474 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)c(C)c1 2397540 LQXPISRBKPZWJP-UHFFFAOYSA-N 454.020 6.668 0 40 JKAB C[C@@H](OC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cn1 2639227 FZGOZBLAPGJOGY-MQMKENTISA-N 459.304 5.639 0 40 JKAB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCc3csc(-c4ccccc4)n3)nnc12 2648666 NDYNWFUEOWRKTK-UHFFFAOYSA-N 495.633 6.066 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2736510 FAIOSKZEXXEWHV-LJQANCHMSA-N 498.648 7.216 0 40 JKAB CCOC(=O)c1cc(C)sc1NC(=O)c1cc(-c2ccc(OC(C)C)cc2)nc2ccccc12 2755561 DQMJRYMQJRYQKG-UHFFFAOYSA-N 474.582 6.488 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)c2ccccc2C)cc1 3117923 QNUUGVHHOYTPQL-UHFFFAOYSA-N 489.062 5.061 0 40 JKAB Cc1oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc2c(=O)c1Oc1ccccc1 3144104 KGXKEWWXBYNMJB-NRFANRHFSA-N 467.518 5.348 0 40 JKAB biogenic Cc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)sc2c1 3231578 RQZSTVMPLJBXFK-UHFFFAOYSA-N 489.398 6.472 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cc(-c2cccs2)nc2ccccc12 3236414 WDIGQPMYALUNDQ-UHFFFAOYSA-N 489.578 5.287 0 40 JKAB COc1cccc(NC(=O)[C@@H](OC(=O)c2cc(-c3ccco3)nc3ccccc23)c2ccccc2)c1 3288066 HWFTZHAAWHBCMJ-MHZLTWQESA-N 478.504 6.040 0 40 JKAB O=C(c1ccccc1)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 3290139 VBCUYCYXWJEZCN-UHFFFAOYSA-N 483.571 7.128 0 40 JKAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1c(Cl)cccc1Cl 3291999 KHCNJLDAUSAJTM-UHFFFAOYSA-N 496.379 5.071 0 40 JKAB C[C@H](c1nnc(SCC(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1)N(C)C 3379608 MNXUBJORNLSLLI-CYBMUJFWSA-N 479.831 5.281 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](Sc1nnnn1-c1ccc(Cl)cc1)c1ccccc1 3492821 XSMMXSMJWVINCM-OAQYLSRUSA-N 465.966 5.187 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)c2ccccc2Cl)c2ccc3oc(=O)sc3c2)c(C)c1 3654141 LYUPROGWJYRTQF-UHFFFAOYSA-N 473.959 5.160 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(CC)cc1)N(C(C)=O)c1ccccc1-2 3655231 WQIAFRHSQUVTHU-VWLOTQADSA-N 462.619 6.218 0 40 JKAB O=C(CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)Nc1c(Cl)cccc1C(F)(F)F 8725206 RTXGCVBGBWQMMN-UHFFFAOYSA-N 499.992 7.270 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)C(Oc4ccccc4)Oc4ccccc4)cc3)oc2c1 8767569 APJLCBBBCRBJMB-UHFFFAOYSA-N 450.494 6.226 0 40 JKAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccco1 8770080 IGBFRCVUTFUPAG-LBPRGKRZSA-N 472.920 5.986 0 40 JKAB Cc1oc2c(Br)cc(NS(=O)(=O)c3ccccc3)cc2c1C(=O)c1ccccc1 8859954 CPMSCGWSDOZJDT-UHFFFAOYSA-N 470.344 5.536 0 40 JKAB CCCCCOc1ccc(C(=O)N(Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)cc1 8869856 ZFLKPCFBOXCTEM-XMMPIXPASA-N 465.615 5.238 0 40 JKAB COP(=O)(OC)c1nc(-c2ccc(Br)cc2)oc1NCc1ccccc1Cl 8869962 WUCRNTWYOVJNOJ-UHFFFAOYSA-N 471.675 5.481 0 40 JKAB Cc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)=NC1=O 8943679 IEOPBFXROMLFJZ-IFMALSPDSA-N 492.988 5.419 0 40 JKAB Cc1cc(C)nc(O[C@H](C(=O)O)[C@@](OCc2ccccc2)(c2ccccc2)c2ccc(F)cc2)n1 9057101 DVSLBDAAWVEUTF-LEAFIULHSA-N 472.516 5.225 0 40 JKAB CCc1ccc(-c2nc3c(c(SCc4ccccc4C)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116410 GQEAWIIINZPEIH-UHFFFAOYSA-N 469.610 6.199 0 40 JKAB CCOc1ccccc1Oc1cncnc1-c1ccc(OCc2ccc(Br)cc2)cc1O 9130210 CRGFBINHAWYHJW-UHFFFAOYSA-N 493.357 6.382 0 40 JKAB biogenic CCc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)cc1 9238101 JRTWOMVJVNHDIN-FCHUYYIVSA-N 476.005 5.559 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)CCC[C@@H]4C)cc1 9309959 NFWSNJSWZICJOD-INIZCTEOSA-N 452.649 5.981 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c(C)n1-c1nccs1 9336322 IZPAMSFJFWFFFG-UHFFFAOYSA-N 464.616 5.351 0 40 JKAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(-c4ccccc4)cc3)=NN12 9374570 NBZGDSHOBIGUBM-RUZDIDTESA-N 488.429 6.082 0 40 JKAB CCCc1nc2sc3c(SCC(=O)Nc4ccc(C(C)=O)cc4)ncnc3c2c2c1CCCC2 9461936 CRCLVWXXIUVRLG-UHFFFAOYSA-N 490.654 6.004 0 40 JKAB CSc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)c1 9587375 OOKZUECTEJXTQN-UHFFFAOYSA-N 468.554 5.665 0 40 JKAB CC1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1)C(c1ccc(Cl)cc1Cl)=N2 9599270 OWBOWUHBZSHEIH-UHFFFAOYSA-N 478.420 6.612 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)c2cccc(C[S@](C)=O)c2)c2ccccc21 9606164 VHCDEIDUMJKOPH-MGBGTMOVSA-N 459.567 5.246 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)N1CCc2ccccc2C1 9607010 GEACQLAWMLCLAM-QGZVFWFLSA-N 479.005 5.305 0 40 JKAB CC(C)c1ccc2c(c1)[C@@]1(C)CCC[C@](C)(CNC(=O)c3ccccc3-c3ccccc3)[C@@H]1CC2 9614295 ZNZBVPWKVSFDBC-FCIJAXDVSA-N 465.681 7.917 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)c1cc2ccccc2o1 9873278 NGVVTQKKPZFZID-UZLBHIALSA-N 497.020 5.493 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)cc1 9906476 NIXHIGZUKHYWPQ-UHFFFAOYSA-N 486.380 6.327 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccccc3F)o2)n(-c2ccccc2)n1 9980493 HFRGJLBEBFCIKS-UHFFFAOYSA-N 451.527 5.090 0 40 JKAB COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1CCCCCCC1 10331241 KZPKDLFUGINPOT-UHFFFAOYSA-N 494.661 5.055 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nnc2-c2ccncc2)cc1 10730104 IMGQXGOZBCUXIL-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C 11160562 BKAFADVNGVVWCL-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB COc1cc(-c2nnc(COC(=O)c3sc4cc(Cl)ccc4c3Cl)o2)cc(OC)c1OC 11397091 ZWPJRRCHWDWVNP-UHFFFAOYSA-N 495.340 5.641 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)COc2cc(C)ccc2C(C)C)cc1OCCC 11916348 ITINLDDFHBIKHF-UHFFFAOYSA-N 467.566 5.764 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(NC(=O)[C@@H](CC)Oc2ccc(C)cc2)cc1 12137391 WZZVREXIHLTTLN-CLJLJLNGSA-N 460.574 5.896 0 40 JKAB CCOc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccccc3C(F)(F)F)c3ccccn23)cc1 12342068 JUYIXJRNQZMNRK-UHFFFAOYSA-N 467.447 5.422 0 40 JKAB COC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc3oc4ccccc4c3c2)c1 12417770 HGZIRROKZYWAJX-UHFFFAOYSA-N 464.543 5.164 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)c1 12476397 CYLIPJGPXOGZNZ-RUZDIDTESA-N 466.603 5.111 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1ccsc1)c1ccc(Cl)cc1 12482892 XGKZQIIENAMISR-VWLOTQADSA-N 485.024 6.307 0 40 JKAB S=C(Nc1ccccc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 12524144 SYYDJKMBCPYRHT-BAJYBRIYSA-N 492.475 7.987 0 40 JKAB CC1CCN(C(=O)COC(=O)CSc2ccc(Br)c3cccc(Cl)c23)CC1 12570064 ILSUSNGZGSCTKE-UHFFFAOYSA-N 470.816 5.150 0 40 JKAB CCc1cc2oc(=O)cc(CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)c2cc1Cl 12758906 VOOBVSAHRIFDFQ-LJQANCHMSA-N 499.995 5.878 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(Oc2ccccc2Cl)cc1 12789295 FMYODTNAJBVTFV-UHFFFAOYSA-N 455.898 6.052 0 40 JKAB O=C(O)Cn1c(SCc2cc(-c3ccc(Cl)cc3Cl)no2)nnc1-c1cccs1 12817570 SUVFGUHZKAVSKK-UHFFFAOYSA-N 467.359 5.345 0 40 JKAB Fc1cc(-c2nccc(/C=C\c3ccc(Cl)cc3Cl)n2)ccc1I 12956577 RUQCXWWAPHHFIZ-DJWKRKHSSA-N 471.100 6.365 0 40 JKAB COc1ccc(-c2cc(CSc3nnc([C@H](C)N4CCCCC4)n3-c3ccc(F)cc3)on2)cc1 12991227 PGAPZLFHLWLETB-SFHVURJKSA-N 493.608 5.909 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13063797 NOFGDGZKAWVPNR-QHCPKHFHSA-N 450.631 5.254 0 40 JKAB CCc1ccc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCC[C@H]5CCCC[C@@H]54)nc23)cc1 13073421 DLSIUUOBBCUDPG-OFNKIYASSA-N 473.646 5.344 0 40 JKAB COc1ccc(-c2nnc(SCc3c(F)cccc3Cl)n2Cc2c(F)cccc2Cl)cc1 13076083 RSSXVIOQYLPDLZ-UHFFFAOYSA-N 492.378 6.879 0 40 JKAB COc1cc(CN(C)C(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)ccc1OCc1ccccc1 13112527 BAWPBYPWOHDOQD-UHFFFAOYSA-N 469.537 6.009 0 40 JKAB O=S(=O)(NC[C@H](NCc1ccc(Cl)cc1Cl)c1ccccc1)c1ccc(Cl)s1 13129816 WPZYXDNKEHFRDO-KRWDZBQOSA-N 475.850 5.518 0 40 JKAB Cn1c(SCc2csc(-c3ccccc3)n2)nc2scc(-c3ccc(F)cc3)c2c1=O 13146422 NKFZPNJDPNRKCZ-UHFFFAOYSA-N 465.600 6.217 0 40 JKAB Clc1ccc(OCc2nnc(SCc3csc(-c4ccccc4)n3)n2-c2ccccc2)cc1 13148887 DEYRBCUGIZRCGU-UHFFFAOYSA-N 491.041 6.916 0 40 JKAB Brc1cc2c(c(CSc3ccc4c(c3)OCCO4)c1)O[C@H](c1ccccc1)OC2 13149948 CAYFUWNHAWKABH-HSZRJFAPSA-N 471.372 6.120 0 40 JKAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494830 SJWIRRSGSRMPJK-AREMUKBSSA-N 496.615 5.235 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)c1 13500001 ZKOFZTZHTMAMRR-UHFFFAOYSA-N 456.593 5.071 0 40 JKAB O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1 13942897 WZANPLSGQUDERT-UHFFFAOYSA-N 480.476 5.255 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(Br)cc1 14071259 BUAXVIJLNLGVAB-UHFFFAOYSA-N 486.222 5.765 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nc(COc4ccccc4C)n[nH]3)[C@@H](c3ccco3)C2)cc1 14157943 WXEFZYRHXDVYGA-OAQYLSRUSA-N 487.585 5.064 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CN2CCC[C@H](c3nc4ccccc4s3)C2)cs1 14244008 XOFPUUKYBPQUNE-SFHVURJKSA-N 478.643 5.826 0 40 JKAB O=C(NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1)c1cc2ccccc2o1 14269285 ZAVRQZGKPRVQMB-UHFFFAOYSA-N 455.495 5.558 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)ccc3O)oc2c1 14270254 MBURZHFJDNHSID-UHFFFAOYSA-N 461.543 5.423 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)ccc3O)oc2c1 14270272 DQZNJWFXTDDGAJ-UHFFFAOYSA-N 451.935 5.218 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)c1 14276528 PILQWQVUNNOPOU-MRXNPFEDSA-N 487.691 5.304 0 40 JKAB CSc1ncccc1C(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1ccco1 15317744 FVUDYHQATSWVKK-UHFFFAOYSA-N 483.899 5.350 0 40 JKAB CC[C@H](C(=O)c1ccc(Br)cc1)[C@H](c1ccc(Cl)cc1)C(C(=O)OC)C(=O)OC 15320963 ACMUTRQCLIARHL-ROUUACIJSA-N 481.770 5.057 0 40 JKAB CCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1ccccc1 15945240 KJYVBYJUZCOAPA-CMJOXMDJSA-N 462.571 5.345 0 40 JKAB CCCCOc1ccc(/C=C(/CC(=O)NCc2cccc(Cl)c2)c2nc3ccccc3s2)cc1 16045017 DVSAUIJLNHFWAI-JWGURIENSA-N 491.056 7.376 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 16293433 WVYQAUHCZMHEFE-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB O=C(CSc1nc2ccccc2nc1SCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 16545196 IWVNGJWOZBFVOG-UHFFFAOYSA-N 499.444 6.887 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 16788722 MSOJKFZIPVDORT-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB Cc1ccc(C(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1 16789231 IYPIKVVLLMOMSO-UHFFFAOYSA-N 454.382 6.525 0 40 JKAB COc1cc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)ccc1OCc1ccccc1 19329512 YEFWOMXEAPTURA-UHFFFAOYSA-N 464.609 6.291 0 40 JKAB COc1ccc(Cl)cc1/C=C\C1N(Cc2ccccc2OC)CCCN1Cc1ccccc1OC 19338967 QVCOBYUZCCEMSB-SSZFMOIBSA-N 493.047 6.113 0 40 JKAB Cc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccccc2)cc1Cl 19856212 FSYVYWKSSKCRPW-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1 20011732 NFAVFQQFMWTIFI-RUZDIDTESA-N 483.033 5.033 0 40 JKAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 20044214 NLHLDFIGOBJHPM-QGZVFWFLSA-N 472.994 5.418 0 40 JKAB O=C(c1ccc(OCCSc2ccccc2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 20451621 CQBOJHLBXSFYJK-JXMROGBWSA-N 458.627 5.329 0 40 JKAB O=C(Nc1ccc(-c2nc(CN3CCOCC3)cs2)cc1)c1ccccc1-c1ccccc1 20518356 RCDRVCVVGSJDNS-UHFFFAOYSA-N 455.583 5.562 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3c(-c4ccccc4)csc3n2)cc1 20583309 SHBIAQCTMHFJMH-UHFFFAOYSA-N 483.618 6.276 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 22000898 TVJUNSCXHQJDDH-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 22514185 SBVKDQVDNDNEPM-SANMLTNESA-N 494.657 5.938 0 40 JKAB Cc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c2ccccc2)cc1 22526334 UVFNYBVFWZJGQF-AREMUKBSSA-N 497.060 5.733 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 22579734 YVIXKEXTADXFDG-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)N(Cc2cccnc2)c2ccc(C(=O)OCC)cc2)c1 22749886 UVYHIDZFYPGWQM-UHFFFAOYSA-N 491.613 5.159 0 40 JKAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1ccccc1C(=O)NCC(F)(F)F 24759153 XLHBPPMZGIMZJM-UHFFFAOYSA-N 483.899 5.228 0 40 JKAB CCOc1ccc(Oc2ccc(Nc3nc(CN4CCOCC4)nc4sc(C)c(C)c34)cc2)cc1 25748469 ILVAEXDHPLYSTL-UHFFFAOYSA-N 490.629 6.075 0 40 JKAB O=C1CN(C(=O)c2ccc(-c3ccccc3)cc2)[C@H](c2ccc(F)cc2)c2ccc(Cl)cc2N1 28048029 LHZFBRMDCDYRSH-HHHXNRCGSA-N 470.931 6.330 0 40 JKAB O[C@H](CNCCc1ccccc1)Cn1c2ccc(Cl)cc2c2cc(Br)ccc21 28297139 YZMDDLKMSZPSNJ-LJQANCHMSA-N 457.799 5.404 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)c3)nc2c1 32109328 YRSQVWLYKISJEU-UHFFFAOYSA-N 463.320 7.622 0 40 JKAB Cc1ccc(-c2nc(NC(=O)COc3ccc(C(C)C)cc3)sc2NC(=O)c2ccco2)cc1 32624613 IFAPXUXOLRWSMM-UHFFFAOYSA-N 475.570 6.105 0 40 JKAB O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCC[C@H](c2nnc3ccccn23)C1 32770188 XRINNTZKHIZCGD-SFHVURJKSA-N 450.464 5.435 0 40 JKAB CCc1ccc(NC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2cccc(C)c2)cc1 32984555 ZAHXOWFJENDERF-UHFFFAOYSA-N 490.650 6.363 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3cccc(Cl)c3)c2c1 32985758 WUTPLUGPRWNYEP-UHFFFAOYSA-N 460.917 5.749 0 40 JKAB CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCc3cc(C)ccc3C)nnc12 32986133 CGXLBEBRNSTNTF-UHFFFAOYSA-N 489.645 5.036 0 40 JKAB Cc1cc(C)cc(-n2c(SCc3ccccc3F)nc3cc(C(=O)NCC(C)C)ccc3c2=O)c1 33077691 RIKNGKVTZVOADI-UHFFFAOYSA-N 489.616 5.820 0 40 JKAB CCc1cccc(C)c1NC(=O)Nc1ccc(CC2=NCCc3cc(OC)c(OC)cc32)cc1 34704054 UTDXAJGVRRNFDU-UHFFFAOYSA-N 457.574 5.807 0 40 JKAB O=C(C[C@@H](Nc1ccc(Cl)cc1)c1ccccc1)C[C@@H](Nc1ccc(Cl)cc1)c1ccccc1 39372280 ILTMHTULXPIJPC-FQLXRVMXSA-N 489.446 8.349 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)c(Cl)c1 41089689 GAYAYYABDMFPJH-UHFFFAOYSA-N 454.939 5.494 0 40 JKAB CC1CCN(Cc2ccc(C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)CC1 44939102 VJDXUTIVJZJIKA-UHFFFAOYSA-N 483.656 6.721 0 40 JKAB COc1ccc(CN(Cc2ccccc2)Cc2nnc(C(=O)Nc3ccc(OC)cc3)s2)cc1 48332602 KWYATMDBHWCMDJ-UHFFFAOYSA-N 474.586 5.010 0 40 JKAB CN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)c1cc(C2CC2)n(C(C)(C)C)n1 48362479 GDYLCSZMEVXLBH-UHFFFAOYSA-N 451.590 5.530 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1 57425469 SFVFTSKJPQWWIN-UHFFFAOYSA-N 455.992 5.199 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)cc(C)c2)c1 57488278 XPQQCSUVSXZHMU-UHFFFAOYSA-N 467.641 5.517 0 40 JKAB O=C(O)c1ccccc1C(=O)Nc1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 59417546 QTAAUBDEEPHWQX-UHFFFAOYSA-N 488.565 6.831 0 40 JKAB O=C1[C@@H]2[C@@H](c3ccccc3)CC[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 59475088 MARMYPJJDQYSAR-UEQSERJNSA-N 460.371 5.916 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(F)c(Cl)c1 67292447 NTMFHDVVDKDCFV-IAIVQWBNSA-N 479.733 5.129 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F)c1ccn(-c2ccccc2)n1 69643741 RTRWDPBTSRQYRQ-UHFFFAOYSA-N 468.410 5.535 0 40 JKAB Cc1csc(NC(=O)C2CCN([C@@H](C)C(=O)Nc3ccccc3Sc3ccccc3)CC2)n1 70003722 ROOYLGPCRMCRMH-SFHVURJKSA-N 480.659 5.280 0 40 JKAB CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]23C)O1 70680945 DOAJFZJEGHSYOI-NMGOXZSOSA-N 476.742 5.712 0 40 JKAB biogenic CCCc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2ncc(-c3ccccc3)c2n1 95949425 CTAMCWIQZYZMND-UHFFFAOYSA-N 491.639 5.703 0 40 JKAB O=C(c1ccc(F)cc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 96398788 LNIRCDWVPBPTSN-FEDVHTMISA-N 479.382 7.569 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cs1 96924521 UNFQZHIYULPLDP-PTNGSMBKSA-N 484.002 6.496 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(O)=C2[C@@H]1c1cccs1 100426342 HMONIMRXFALQGK-MYUZEXMDSA-N 458.583 6.717 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1c1ccc(C)cc1 100890033 IJDHIMQCXLSYDB-QONNDPFASA-N 487.625 5.420 0 40 JKAB CC(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@@H]3c2cccc(Cl)c2Cl)cc1 101459174 LPHSPXAMCMTQIY-DEOSSOPVSA-N 463.368 6.375 0 40 JKAB C[C@H]1CCCCN1C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CCC2 103140859 PXQCXBCTTUGNRI-AJNNJPABSA-N 470.569 5.375 0 40 JKAB CC[C@@H](C(C)C)[C@H]1N[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118927335 BXMZOUIVFSMSKZ-IDSCZSFZSA-N 469.754 7.156 0 40 JKAB CCCC[Sn](CCCC)(CCCC)OC(=O)[C@@H](OC)c1ccccc1 195998874 UJNPNWZXIJKMGJ-USHJOAKVSA-M 455.227 6.263 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4Cl)C3=O)o2)cc1 214398101 WMSOWJQFVAOAHY-RGVLZGJSSA-N 488.348 6.277 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222571636 XIWNEHMHCPFBQM-GDLZYMKVSA-N 470.657 5.648 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O 222602665 VAOBYTDWOTYRGZ-UHFFFAOYSA-N 476.520 5.541 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 222754629 XRAURWCNIDCKHK-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 222820030 DTITVKRUZBJKOA-INIZCTEOSA-N 451.007 5.044 0 40 JKAB COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 222844579 RJEBKQYMRQJYGZ-FQEVSTJZSA-N 464.993 5.015 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 222942991 ZVMVNJKGHZZPOL-ZDUSSCGKSA-N 490.258 6.175 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)c1 223036004 RMEKTOUXIMKPSB-PKAZHMFMSA-N 484.527 5.393 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 223135452 PGCQRGARROGFNC-MSOLQXFVSA-N 465.034 5.683 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 223400854 PVSZZFKDIVHWBB-JOCHJYFZSA-N 495.516 6.588 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223413863 YBCWSCQVPRXGNY-UIOOFZCWSA-N 472.614 5.323 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)CC(C)(C)c2ccccc2)cc1OC 223464237 LJMSQWFILGNQBF-IBZADVPGSA-N 492.641 5.409 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 223511484 DYNGYFMLZLLWQS-LJQANCHMSA-N 477.070 5.555 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccc(Cl)cc2C)cc1 223599380 WDHSSWCAKAGZGC-UHFFFAOYSA-N 491.440 5.164 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F 223764174 BZXDFJDWCBXVRW-RXFWQSSRSA-N 464.556 5.062 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 223790985 DQOWNMLEJXFSQO-SANMLTNESA-N 465.037 6.150 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)ccc1Cl 224026889 JTLVMUKZIMEEKT-DQEYMECFSA-N 489.000 5.740 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(Cl)cc1 224111796 NGNMWYRCSKGRLR-AREMUKBSSA-N 495.088 5.907 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1ccccc1 224365582 BJVFLSMOIGSIDY-URLMMPGGSA-N 480.681 6.849 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(OCC)c(COc3ccccc3C(C)(C)C)c2)cc1 224515401 SINBFMFOVXASAJ-UHFFFAOYSA-N 459.630 7.557 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 224669273 CWIRBKKCAFYNML-SFHVURJKSA-N 493.500 6.342 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224734979 PVAYCQUFTUZMOR-IBGZPJMESA-N 491.072 5.887 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224816554 BBAOPDHAWLEZLS-LJAQVGFWSA-N 468.641 5.545 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2C)cc1 224868993 ZELDIXVFFLSUNH-UHFFFAOYSA-N 464.465 5.255 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224874383 APTYLNHUAJOJGA-SFHVURJKSA-N 477.432 5.547 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)ccc1F 224891612 QGPGZOXILAUTQZ-YADHBBJMSA-N 463.607 5.570 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 225458018 PKYVZINRSHCISU-JXFKEZNVSA-N 451.394 5.094 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 225514452 NPZCMUINONDCEA-HHHXNRCGSA-N 490.619 5.378 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225566253 SVKRKYCCOYMRTB-MHZLTWQESA-N 472.629 5.057 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225608878 VQEBQFPGGUBHHC-KRWDZBQOSA-N 479.448 5.612 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 225696167 PJCVNZWXBCBVNF-BTYIYWSLSA-N 485.839 5.748 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225722891 FFOQRLAXOBMRHZ-QKKBWIMNSA-N 487.830 6.051 0 40 JKAB CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccccc3Cl)n2)CC1 225937298 XAFWFOBVXKMXQZ-SFHVURJKSA-N 473.090 5.232 0 40 JKAB CCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 231423587 HOXGZNQDBUPXHC-UHFFFAOYSA-N 457.423 5.026 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 253590063 PYXFVCFISTUSOO-FJOIJDQBSA-N 460.743 6.501 0 40 JKAB endogenous,in-man Cc1cccc(C[C@]2(C)C[C@@H]3CN(C(=O)CCCc4cn[nH]c4)CC[C@@H]3N2c2ccc(F)cc2)c1 257203143 AOWBEZMNUNJMMF-PZFKOMAXSA-N 474.624 5.309 0 40 JKAB Cc1cc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(-c3cccc(Cl)c3)n2)cc1Cl 257307072 SXCDUMZGBHIBGT-UHFFFAOYSA-N 487.770 6.938 0 40 JKAB CC(C)CN1C[C@]2(CN(CCCc3ccccc3)C[C@@H]2c2ccccc2)N(c2ccccc2)C1=O 257320559 VXIQJDUIOAFXLZ-VEEOACQBSA-N 467.657 6.056 0 40 JKAB CCN(C(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1)c1ccccc1 408545949 AJWPVGWNWXQZDU-UHFFFAOYSA-N 477.508 5.325 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408558849 KLSDARGMMHGCIV-NRFANRHFSA-N 496.938 5.196 0 40 JKAB CCCc1s/c(=N\C(=O)c2cccc3ccccc23)n(CC)c1-c1ccc(Cl)c(Cl)c1 408560186 CKKVZKOILKNNMZ-FVDSYPCUSA-N 469.437 7.390 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)ccc1NC(=O)c1ccc(Cl)cc1 408619658 IELDGTJXEGWIQH-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB CCOc1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1OCC 408678288 FAZBLKKCLTUXHU-UHFFFAOYSA-N 464.436 5.003 0 40 JKAB Cc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2cccc(Cl)c2C)n1 408698211 MEYGWEGFQZCFLJ-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccccc2Cl)nc1-c1cccc(Cl)c1 408699480 ULFDLVBSZMRKDG-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1 408751170 XIVCBEMVCDDETB-GJZGRUSLSA-N 477.438 6.575 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccccc3OCc3cccc4ccccc34)S2)cc1 408777497 ATGIFUIGHHRSJG-HDFSHUSISA-N 466.606 6.581 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1 408806823 BVFKWZWEMHPEIB-UHFFFAOYSA-N 464.781 6.978 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1Cl 409004759 QUZHBNHHAZZTKE-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1cccc(Cl)c1 409057734 KVQOMTSNBUDOND-ZDLGFXPLSA-N 496.810 6.135 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)c(Br)cc1OCc1ccccc1F 409109226 ZWZIDPVYERSNNO-VXLYETTFSA-N 480.355 5.622 0 40 JKAB CCN1C(=O)/C(=C\c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)c2ccccc21 409112233 KWUDXCYRXQUIKL-NDENLUEZSA-N 482.349 6.083 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3CC)n(-c3cccc(C)c3)c(=O)c2c1C 409122360 YMVNDLZWNQVSQR-UHFFFAOYSA-N 491.682 6.310 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)cn(Cc3ccc(F)cc3)c12 409122892 CSKRKXJYIAAQIL-ONUIUJJFSA-N 484.596 6.670 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1CCc1ccccc1 409210091 DNOFFYNCOJXIBQ-PCLIKHOPSA-N 472.997 6.622 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C1=O 409251276 UMBIQYYYODGHDM-XDHOZWIPSA-N 496.810 5.754 0 40 JKAB Cc1ccc(C)c(NCc2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)c1 409268393 ZMJLIHZLTSWTDX-UHFFFAOYSA-N 477.819 7.202 0 40 JKAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1c(C)cccc1C(C)C 409379055 UUWSSFGXZCNSGM-UHFFFAOYSA-N 458.624 5.055 0 40 JKAB CCC(C)(C)c1ccc(OCc2nc(-c3cc(C)ccc3OCc3ccccc3)ccc2C(=O)O)cc1 585265593 UBWJXGGXTFEDDP-UHFFFAOYSA-N 495.619 7.601 0 40 JKAB O=C(C[C@@H](C(=O)O)C1CCCCC1)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 642813740 NQSMXCAPWSRSNZ-RSXGOPAZSA-N 475.585 5.640 0 40 JKAB C[C@H]1C[C](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1 1560404610 SQSIUTPDAODPEC-INIZCTEOSA-N 488.530 6.922 0 40 JKAB COc1ccc([C@H](c2ccccc2P(C(C)(C)C)C(C)(C)C)N(C)[S@](=O)C(C)(C)C)cc1 1857795103 MPOMNJAUMBQMDT-GPNASLBKSA-N 475.679 6.883 0 40 JKAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccccc3F)C[C@H]2C[C@@H]1Oc1ccccn1 2332242627 DIWHHYXPMZTQFH-ZKBLBJRCSA-N 456.565 5.410 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccccc1 916177 OZAFZCNQCAMMKX-UHFFFAOYSA-N 495.004 5.298 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2Cc2ccccc2)c1 916268 XYYORUVOIYCAFM-UHFFFAOYSA-N 479.005 5.598 0 40 JKAB O=C(Cn1nnc(-c2ccc(F)cc2)n1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 919985 LAOAOVSIWWWSDL-UHFFFAOYSA-N 471.439 5.328 0 40 JKAB COc1ccccc1OCc1nnc(S[C@H](C)C(=O)Nc2ccc(C)cc2)n1-c1ccccc1 924718 GGBQAGSREOTERY-LJQANCHMSA-N 474.586 5.283 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)c(Br)c1 925291 ZLWYKWHQJWZVRO-UHFFFAOYSA-N 488.436 5.020 0 40 JKAB CC(=O)Nc1cccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CCCC4)c1 1332814 HQHDVJKMQXMALP-UHFFFAOYSA-N 452.605 5.137 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)c1 1377256 HXKKPMPDLVCPGZ-ZDUSSCGKSA-N 469.632 5.442 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(Cl)cc4C)c3)nc2c1 1866223 OTBBSLIXXGXPTN-HNNXBMFYSA-N 483.395 7.641 0 40 JKAB CC[C@H](C)OC(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 1915076 CNSDCNSJHFKPRT-UONOGXRCSA-N 494.462 5.605 0 40 JKAB CCOC(=O)[C@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1ccc(Cl)cc1)C(F)(F)F 2050622 TXRLNKYCJCFZTB-QGZVFWFLSA-N 469.674 5.310 0 40 JKAB CCCCCCc1cc2c3c(c(=O)oc2cc1OCc1cc(OC)c(OC)c(OC)c1)CCCC3 2134079 JTSXDWIFHSXFHO-UHFFFAOYSA-N 480.601 6.399 0 40 JKAB biogenic CCCCn1c(SCC(=O)N(CCC)CCC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2343147 NTGJFELEQGBHEW-UHFFFAOYSA-N 495.733 6.209 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)n1 2424197 JRRRXEGWNMPAEX-KRWDZBQOSA-N 471.307 5.209 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)cc1OC 2425216 OHUQBOOQCOJCRM-XMMPIXPASA-N 493.918 5.391 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1 2433586 YELQYDOJYNNVJO-UHFFFAOYSA-N 468.966 5.288 0 40 JKAB O=C(Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)Nc1ccc(Cl)c(Cl)c1 2623642 SKVKPBNFAZJIDF-UHFFFAOYSA-N 485.392 6.129 0 40 JKAB Cc1ccc(Nc2nc(COC(=O)/C(=C/c3ccc(Cl)cc3)c3ccc(F)cc3)cs2)cc1 2627378 YEVRJWRZLPSEDH-ZVHZXABRSA-N 478.976 7.272 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4cc(C)cc(C)c4)n2)Cc2ccccc2O3)cc1 2691147 XNWRMZOJLJICGC-UHFFFAOYSA-N 497.620 6.586 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)sc2c1CC[C@H](CC)C2 2749989 JBORIDYHGPYAHB-IBGZPJMESA-N 498.648 7.216 0 40 JKAB CC[C@H](C)N1C(=O)c2ccc(C(=O)Oc3ccc4c(=O)c(Oc5ccc(C)cc5)coc4c3)cc2C1=O 2888470 IPMMKASEDBZIRO-KRWDZBQOSA-N 497.503 5.507 0 40 JKAB CCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)nc1Sc1ccc(Cl)cc1Cl 3049292 CRTKGVMITQNHOU-UHFFFAOYSA-N 474.291 6.192 0 40 JKAB Cn1nc(CSc2ccc(Cl)cc2)c(CSc2cccc(C(F)(F)F)c2)c1Cl 3105816 UVRBICNRFPOFOZ-UHFFFAOYSA-N 463.377 7.330 0 40 JKAB Cc1ccccc1-n1c(SCc2csc(Nc3ccccc3)n2)nnc1-c1cccnc1 3256437 FJELEABLMRTDEH-UHFFFAOYSA-N 456.600 6.130 0 40 JKAB aggregator COC(=O)c1sc2nc(C)nc(S[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)c2c1C 3288301 QUFMWILRCGUGCV-VIFPVBQESA-N 470.403 5.521 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nc2ccccc2c1=O 3307835 DBKNYOYIFDBMIC-OAHLLOKOSA-N 484.408 6.120 0 40 JKAB N#Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C(F)(F)F)ccc2Cl)cc1 3310588 VRRZZQAGADUZNR-UHFFFAOYSA-N 499.901 5.905 0 40 JKAB COc1cc(C(C)=O)ccc1COc1ccc(C(=O)OCc2ccc(Br)cc2)cc1OC 3353575 CXCMNABHFGYOOX-UHFFFAOYSA-N 499.357 5.605 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)n1-c1ccccc1 3433599 NIRJKAMMIMJEBF-JPYJTQIMSA-N 458.587 5.510 0 40 JKAB CC(=O)Oc1cc2c(cc1Cl)[C@H](c1ccccc1Cl)C[C@@]1(CC(C)(C)NC(=S)N1)O2 3671908 WYOINXSZSIWJFB-NYHFZMIOSA-N 465.402 5.176 0 40 JKAB COc1ccc(-n2c(CNc3ccc(Cl)cc3)nnc2SCC(=O)OC2CCCCC2)cc1 6157298 HKXALLSCOWUSPK-UHFFFAOYSA-N 487.025 5.509 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1OC 6297579 SIJMHBAFDBLINE-WJOKGBTCSA-N 499.574 6.546 0 40 JKAB CCC(=O)Nc1ccc2nc(Cc3ccccc3)n(Cc3ccc(-c4ccccc4)cc3)c(=O)c2c1 6461940 RAAQVFNNXNOPNU-UHFFFAOYSA-N 473.576 6.051 0 40 JKAB COc1ccc(CNC(=O)Cc2c(C)c3cc4c(-c5ccccc5)c(C)oc4cc3oc2=O)cc1OC 8751997 TTYHGGKGDZVVQN-UHFFFAOYSA-N 497.547 5.699 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1F)c1ccccc1Cl 8810345 NIAVLZNOYMDLQE-UHFFFAOYSA-N 487.767 5.517 0 40 JKAB Cc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3ccco3)C2)cc1 8817918 KDLIYBMZYJJRAY-VWLOTQADSA-N 464.956 7.207 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)c3)oc2c1 8831009 DFGFADWQXLLJNP-UHFFFAOYSA-N 456.354 6.237 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3cc4ccccc4nc3Cl)C2)cc1 8838342 KIRZCYAVVQYDBH-RUZDIDTESA-N 476.001 6.045 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)o1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 8861261 HPRLYHBPAURUDU-FQEVSTJZSA-N 478.961 5.377 0 40 JKAB Cc1cccc(C)c1-n1nnnc1C1(N(N=O)c2ccc(Cl)cc2)CCC(C(C)(C)C)CC1 8934126 KVDKYQYHVULHNA-UHFFFAOYSA-N 467.017 6.552 0 40 JKAB COc1cc(N[C@H](C)C(=O)Nc2ccccc2SC)c(OC)cc1NC(=O)c1ccccc1 9130917 JKYJUKYDQNQFPG-MRXNPFEDSA-N 465.575 5.117 0 40 JKAB C[C@@H](C(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 9144501 HYBFQIXAQRMZGS-WFRQKINBSA-N 458.602 5.072 0 40 JKAB COc1c(Cl)ccc2c(Cl)c(C(=O)NCC(=O)Nc3cccc(Cl)c3C)sc12 9225850 JTYURSOXFUWYQS-UHFFFAOYSA-N 457.766 5.547 0 40 JKAB CN(C)c1cccc(-c2nnc(SCC(=O)N3CCCC3)n2-c2ccc(Cl)c(Cl)c2)c1 9245347 LJZOLWZOZAGJOC-UHFFFAOYSA-N 476.433 5.022 0 40 JKAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9295082 JORMGEWPTXJISF-UXHICEINSA-N 475.540 5.210 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)o1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9464127 WDBBRISTDUOWKI-SNVBAGLBSA-N 462.478 5.397 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1(S(=O)(=O)c2ccc(Cl)cc2)CCC1 9467020 CIDWAILBGCLPCJ-UHFFFAOYSA-N 465.962 5.218 0 40 JKAB CCCCCC(=O)Nc1ccc(C2=Nn3c(Cc4cccc5ccccc45)nnc3SC2)cc1 9493473 LHHISRDYMNWBEZ-UHFFFAOYSA-N 469.614 5.899 0 40 JKAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NC[C@@H](c1cccs1)c1c[nH]c2ccccc12 9503646 ZYMHCFCGHNNCAW-YKSBVNFPSA-N 463.578 5.071 0 40 JKAB COc1cc(/C=c2/sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc(Cl)c1O 9506976 QXIJNGCWCAFCMR-XSFVSMFZSA-N 460.942 5.005 0 40 JKAB CN(C)c1ccc([C@@H](CNC(=O)CSc2ccc3c(c2)OCCO3)c2c[nH]c3ccccc23)cc1 9641278 OMUOPZYAFMOXBX-HSZRJFAPSA-N 487.625 5.046 0 40 JKAB O=C(CNC(=O)C1CCCCC1)O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 9661744 ZQNJEWNNIZTFNN-NRFANRHFSA-N 496.913 5.278 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1cccc(C)c1 9674330 RLWHENQZDXHDKZ-DHIUTWEWSA-N 468.582 5.477 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1C 9834269 FMRYIVSCYJSUSA-UHFFFAOYSA-N 485.565 5.570 0 40 JKAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)n2Cc2ccco2)c1 9868753 JNPUAEINMRLQJO-IRXDYDNUSA-N 480.565 5.092 0 40 JKAB O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)C1c2ccccc2Oc2ccccc21 9959074 UFJVMJUREAOIQB-UHFFFAOYSA-N 478.479 6.701 0 40 JKAB Cc1cccc(C)c1NC(=O)Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O 10029096 GILNIBWRVMMYPD-UHFFFAOYSA-N 492.670 5.428 0 40 JKAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 10119902 IDGUAGCMUGGZIG-UHFFFAOYSA-N 476.370 5.635 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(Cl)cc3Cl)ccc2N1S(=O)(=O)c1ccccc1 10325434 KCIBFMKUPMRBFX-CQSZACIVSA-N 461.370 5.386 0 40 JKAB CCc1ccc(-n2nc(C)c(=O)c(-c3ccc(OC)cc3)c2NC(=O)c2ccccc2F)cc1 11692027 USQXARLMPKAGNV-UHFFFAOYSA-N 457.505 5.170 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccc(C(C)C)cc1)N(C(=O)[C@H](C)Oc1ccccc1)CC2 11882614 NRCPSWJXAUQOJG-KDYSTLNUSA-N 489.612 5.800 0 40 JKAB CCn1/c(=N\C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2cccc(Cl)c21 12063119 RAGOJXGBBARZDR-WJTDDFOZSA-N 486.018 5.226 0 40 JKAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3o2)cc1 12140117 RFTDUXMMELQZIT-UHFFFAOYSA-N 463.559 5.168 0 40 JKAB CC(C)Oc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 12192965 HEJXLZCSBLFZDX-NOZRDPDXSA-N 463.375 6.479 0 40 JKAB COC(=O)N1CCCc2cc(NC(=O)C(=O)c3c(-c4ccccc4)[nH]c4ccccc34)ccc21 12417671 SGPBGOCZIXHYOX-UHFFFAOYSA-N 453.498 5.175 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2OC)C(=O)c2ccco2)cc1 12478611 FCUZGXPMMDSHOI-AREMUKBSSA-N 476.573 5.129 0 40 JKAB Cc1nc(SCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)n(C[C@H]2CCCO2)c1C 12519920 GKZHDDXFVHPVGY-HSZRJFAPSA-N 487.629 5.262 0 40 JKAB C[C@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)NC1CCCCC1 12546461 WFXRVBVXVFVDFH-INIZCTEOSA-N 461.553 6.033 0 40 JKAB O=C(NCc1ccncc1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1 12607070 AFYTWVMGWRNMLC-UHFFFAOYSA-N 492.000 5.061 0 40 JKAB Brc1ccc(-c2nnc(SCc3cn4ccccc4n3)n2C2CCCCC2)cc1 12659268 NXQLSBAQJPRKJT-UHFFFAOYSA-N 468.424 6.153 0 40 JKAB CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@H]13 12659589 FYZFYVOGEUZQNZ-LKVDQOIUSA-N 491.628 5.407 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1 12782480 GMFLXRLVQCVNCF-UHFFFAOYSA-N 495.535 5.108 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1 12857654 VGWWTESNBVRUHQ-LBPRGKRZSA-N 494.425 5.588 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)o1 12883286 OKRRMCVDMBDGEU-FYSMJZIKSA-N 473.529 6.546 0 40 JKAB Fc1ccccc1CN1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CC1 13030341 CCADBQHAKRWEGL-UHFFFAOYSA-N 459.594 5.093 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CCC2 13150012 WUHBAZGYIDXWIH-FBMGVBCBSA-N 484.577 5.977 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)c1 13497952 FEAOONMFIGPOCB-SANMLTNESA-N 462.615 5.128 0 40 JKAB CCC(=O)Nc1cc(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)ccc1C 13500026 DMAWKZMAGVLWIW-UHFFFAOYSA-N 496.662 5.467 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)c1 13514041 JJYPJACYZXPPTK-UHFFFAOYSA-N 453.589 5.064 0 40 JKAB O=c1[nH]c2c(cc1CNCc1ccccc1Cl)c(-c1cccc(F)c1)nn2-c1ccccc1 13564738 VQGJOEFPYGCLOI-UHFFFAOYSA-N 458.924 5.463 0 40 JKAB CC(C)(C)C(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)c2c1N 13739368 NJPNVIWVQZQNNC-UHFFFAOYSA-N 465.416 7.204 0 40 JKAB C[C@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C 13870557 YWNXDVKLESQAGO-LBPRGKRZSA-N 481.803 5.102 0 40 JKAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 13879576 BTCONGKHHZWQHY-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB CCOc1ccccc1-c1nnc(S[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)o1 14112966 PIWFHOGYXSMCSY-NRFANRHFSA-N 499.514 6.626 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)N(C)C)c3ccccc3)n2[C@H]2CCCC[C@@H]2C)cc1 14226630 CCKJAAJNENYMEQ-TZYHBYERSA-N 464.635 5.627 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)ccc3o2)c(C)c1 14270888 XQALHFVOYAVEHX-UHFFFAOYSA-N 473.598 6.273 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 14273431 OKKJUHWBUWVNPD-UHFFFAOYSA-N 472.372 5.564 0 40 JKAB CCc1ccc(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 14291259 ROCZKCCXHSOKCE-UHFFFAOYSA-N 492.019 5.191 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1Br 14413342 HADNXYQLBRKWJC-UHFFFAOYSA-N 468.756 5.704 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H]4CCCN4C(=O)Oc4ccccc4)cc3)sc2c1 15222104 RCLOSWBGFGDTDD-JOCHJYFZSA-N 457.555 5.874 0 40 JKAB C[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)c4ccc5c(c4)OCO5)c2)N3)C1 15947519 ATCULDRCTLLBFN-XMHCIUCPSA-N 462.527 5.250 0 40 JKAB COc1ccc(C(=O)Oc2ccc([C@@H]3N=C(O)c4c(sc5c4CC[C@@H](C)C5)N3)cc2OC)cc1 15947864 VVTPZFGLPVEKBM-QKFKETGDSA-N 478.570 5.538 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1ccccc1F 16284567 YACWUMRSKQLIGJ-UHFFFAOYSA-N 455.518 5.148 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(CC)cc2)nc1C 16741732 IBWFBEPNXMGEOA-OAQYLSRUSA-N 488.565 5.355 0 40 JKAB Cc1ccc(NC(=O)Cn2nc(CNc3cccc(Cl)c3)n(-c3cc(C)ccc3C)c2=S)cc1 16769666 HCUIBTZMXPNCER-UHFFFAOYSA-N 492.048 6.233 0 40 JKAB CCN(CC)CCOc1ccc2ccccc2c1[C@@H](Cc1ccccc1)NCc1ccccc1 16943654 LIDPMJYLACTNTF-GDLZYMKVSA-N 452.642 6.634 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c(OC)c1OC 19932618 WXSCHDRRDICOMD-GHRIWEEISA-N 488.584 5.914 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)/C=C/c1ccc(-c2ccc(F)c(Cl)c2)o1 20145445 XFYYMSBCFMDPLX-IZZDOVSWSA-N 467.880 6.152 0 40 JKAB O=C(O)c1cc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c(Cl)cc1Cl 20152003 AKCLRXUPBOCEDY-UHFFFAOYSA-N 482.570 5.234 0 40 JKAB COc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1-c1ccc(CO)o1 20152205 FPZFAATXKZIMPC-UHFFFAOYSA-N 458.539 5.241 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccccc3)C2)cc1 20491364 RFKWSGVFUOSRTI-UIOOFZCWSA-N 496.636 5.790 0 40 JKAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1c(F)cc(Br)cc1Br 21303387 UIOHEFLCZSSPFU-LLVKDONJSA-N 467.132 5.910 0 40 JKAB Cc1ccc(Sc2nc3ccc(C)cc3cc2/C=C2/N=C(c3cccc(C)c3)OC2=O)cc1 21596631 RIFVSVVEIRXRCS-PCLIKHOPSA-N 450.563 6.656 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccc(C)c(Cl)c2)cc1 22277985 PATMCTVZIRRAHG-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCOC(=O)CCn1nc(-c2ccc(Cl)c(Cl)c2)cc1-c1ccc(Cl)c(Cl)c1 22564807 CMSFOHUPJUQVRR-UHFFFAOYSA-N 458.172 6.784 0 40 JKAB O=C(CN1CCN(Cc2csc(-c3ccccc3)n2)CC1)Nc1ccc(Cl)cc1C(F)(F)F 22834177 WOZOHEMFUKLOCY-UHFFFAOYSA-N 494.970 5.239 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)N(C)c3ccccc3)n2-c2cccc(C)c2C)cc1 28047435 YNOIYYALWCQDLF-UHFFFAOYSA-N 487.629 5.260 0 40 JKAB Fc1cccc(Cl)c1Cn1c([C@H](Oc2c(F)cccc2Cl)c2ccccc2)nc2ccccc21 31903310 UBWKSIFINSUQST-RUZDIDTESA-N 495.356 7.838 0 40 JKAB CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1 32062227 RGZSSKBTFGNUCG-VNTGHVHSSA-N 456.711 7.234 0 40 JKAB biogenic Cc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1C 32641073 AOTVBTFWDYCEAZ-MJGOQNOKSA-N 488.984 5.251 0 40 JKAB Cc1cc(C)cc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 33025783 UABRSHACUIOIBN-REWPJTCUSA-N 490.003 5.267 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)cc1Br 33664691 WDXNSVVQPQUKSD-UHFFFAOYSA-N 496.858 5.618 0 40 JKAB Cc1ccc(COc2ccc(C(=S)N3CCN(Cc4ccccc4)CC3)cc2Br)cc1 33672315 BSERUPDLJUXWBB-UHFFFAOYSA-N 495.486 5.830 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4Cl)o3)SC2=S)c(OC)c1 35039634 SINFYRSYZGGQNY-NDENLUEZSA-N 457.960 6.023 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc(Br)c1OCC 35045658 XCPNSQOAOJXQQT-UHFFFAOYSA-N 456.336 6.291 0 40 JKAB COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]32c2ccccc2)cc1 35199383 DYWADYLSDWXVEG-ZKKGZRQESA-N 476.532 5.068 0 40 JKAB CCCCC(=O)O[C@@H]1CC[C@H]2[C@H]3CCc4cc(OCc5ccccc5F)ccc4[C@H]3CC[C@@]21C 36055849 RWTHRPPTMAZWBT-MICISBQNSA-N 464.621 7.363 0 40 JKAB CCc1nn2c(ncc3c(=O)n(CCc4ccc(OC)c(OC)c4)ccc32)c1-c1ccc(Cl)cc1 40397441 VRSNFXRNTLZPGY-UHFFFAOYSA-N 488.975 5.187 0 40 JKAB C[C@@H]1CCCN(Cc2ccc(C(=O)NCCSCc3c(Cl)cccc3Cl)cc2)C1 44786599 BXJICBULCJTMQR-QGZVFWFLSA-N 451.463 5.889 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(Cn2cnc(C(=O)Nc3ccc(C)cc3C)c2)cc1 49422009 BTHAGPURTFAVLY-UHFFFAOYSA-N 454.530 5.061 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3Cl)nc3ccsc3c2=O)c(C)c1 57488687 DJPXWWAEAUSHCU-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB OC1=NC(=S)S/C1=C\c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 58822130 MIOBTNOBDJVJJL-UUASQNMZSA-N 475.216 6.664 0 40 JKAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)COc3ccc(C(F)(F)F)cc3)n2)cc1 59274936 FFXVTTUDRKKLIC-ZDUSSCGKSA-N 463.481 5.044 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1C 59558990 WSAFNDKGLSSTQJ-UHFFFAOYSA-N 493.076 5.406 0 40 JKAB O=C(N[C@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1)[C@H](c1ccccc1)C1CCCC1 67192441 FOYRQNVOORUIOC-ROJLCIKYSA-N 459.633 7.728 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)cc1Cl 67689374 SJRWRBVETFVJME-UHFFFAOYSA-N 484.408 5.791 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1[C@H](O)c1ccccc1 72230074 MBRWOZAGTFMXFT-LRTDBIEQSA-N 450.749 6.135 0 40 JKAB Oc1ccc(/C=C2\c3cc(O)cc(O)c3[C@H](c3ccc(O)cc3)[C@H]2c2cc(O)cc(O)c2)cc1 72320224 BIQMSWPBPAKGSE-ZLWOAGGHSA-N 454.478 5.390 0 40 JKAB biogenic,in-vitro Cc1cccc(-n2c(S[C@H](C)C(=O)Nc3ccnn3C(C)C)nnc2-c2c[nH]c3ccccc23)c1 79212575 FQGKELKTZOXIEI-GOSISDBHSA-N 485.617 5.621 0 40 JKAB Cc1ccc(NC(=O)CSc2ncnc3sc(-c4nnc(-c5ccccc5)o4)c(C)c23)cc1 95471884 WKKOHMFXQWFWBT-UHFFFAOYSA-N 473.583 5.756 0 40 JKAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4cccc(OC)c4)=NN3C(=O)CCCC(=O)O)cc2c1 95532188 NRBXCQNRRGOXDR-HSZRJFAPSA-N 495.963 5.228 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)on1 96876561 LJBXGAAUOQMJDJ-CPNJWEJPSA-N 478.549 5.227 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 102651696 XHDNGLYUAYLYOQ-YXVKNGOVSA-N 477.560 5.543 0 40 JKAB CCc1ccc(CNc2nc(NCc3ccc(CC)cc3)n(C(=O)COc3ccccc3)n2)cc1 199405381 ZDGYYPDLJFVMEV-UHFFFAOYSA-N 469.589 5.346 0 40 JKAB CC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 215702140 WNLPLCDXUKMPIL-KQWNVCNZSA-N 468.475 6.118 0 40 JKAB COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 222844528 RJEBKQYMRQJYGZ-HXUWFJFHSA-N 464.993 5.015 0 40 JKAB C[C@@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222926888 YLZWUIZXNVHIEN-HXUWFJFHSA-N 462.615 5.023 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 223084182 FPKCWZXHDMTYST-XMMPIXPASA-N 467.034 5.208 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 223319007 GCSQZEWTDAPOHY-IBGZPJMESA-N 479.448 5.631 0 40 JKAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223557554 ZZDANSPFFCFNAZ-FQEVSTJZSA-N 461.071 5.588 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 223809538 PLQXINQELZAPHE-JOCHJYFZSA-N 465.034 5.436 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 223910818 ISCFIBBKIYUSNM-LJQANCHMSA-N 483.439 6.069 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2C)c1 223951727 GIKLREOJCQIZCA-UHFFFAOYSA-N 456.995 5.039 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 223979703 MOWVNFQZJXUVAX-AREMUKBSSA-N 495.088 5.989 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224031224 OXWWIVOUEWTXNX-RPBOFIJWSA-N 489.984 6.209 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)n1C 224124052 IDBBBVPXCBTEQR-PERMLSPLSA-N 494.108 6.041 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 224154033 YMLNZMJQWFTBIQ-IBGZPJMESA-N 495.461 5.867 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 224275637 OUZRZWMCYHAZTH-SFHVURJKSA-N 481.489 6.055 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224365491 JNRCPYSOYRPUCQ-QFIPXVFZSA-N 481.851 6.056 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)ccc1Cl 224443374 HKOVAUWKUITZHQ-DNQXCXABSA-N 462.981 6.150 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 224457493 RSUBNGSGGUKBHB-VWLOTQADSA-N 481.011 5.576 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccc(OC)cc1 224604147 VYUPINUIOKOERK-UHFFFAOYSA-N 479.882 6.597 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NCC(C)C)cc1OCC 224623669 MHLJYFVCSHOSHW-VWLOTQADSA-N 482.665 5.305 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 224893189 PDDGFMISBRORAI-MHZLTWQESA-N 491.031 5.418 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2ccccc2Cl)cc1 224902164 CHKOYSZDWIRRRM-UHFFFAOYSA-N 484.021 5.083 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cccc(Cl)c3Cl)o2)cc1 224918462 JOXMUTMKDMYJIH-UHFFFAOYSA-N 453.325 6.966 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1OC 224987589 VZWUDWFNADDKIZ-UHFFFAOYSA-N 496.991 5.126 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1C 225173227 JYEKKULZQHHLDI-RRPNLBNLSA-N 481.625 5.706 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 225186389 CCHPXFMXKXYMTP-VWLOTQADSA-N 487.109 6.138 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 225211570 HZLBFGJYYWASSV-IRXDYDNUSA-N 451.007 5.044 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 225220829 RSRXZIVUGPXTSZ-XMMPIXPASA-N 475.460 6.182 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 225313995 QPCFYUVYMBRASD-LJAQVGFWSA-N 470.657 5.711 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1C1CCCCC1 225341956 SWYKMBXWCPXZSC-VSGBNLITSA-N 488.701 6.969 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 225480418 AMRXLEDQAOPLAX-NDEPHWFRSA-N 490.619 5.541 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)Cc2ccccc2)c2cc(Cl)ccc2C)cc1 225722535 IQSDGDUPTHUPDQ-UHFFFAOYSA-N 485.049 5.290 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccc(F)cc1 253529460 XTGNFOGZPHLJRN-PWGVYNLOSA-N 482.617 7.965 0 40 JKAB Cc1ccccc1CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)C)cc1)O2 257286795 PNBIAWDCDDZZFC-YTTGMZPUSA-N 499.651 5.753 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(Cl)cccc3Cl)nnc2-c2ccccc2O)c(C)c1 408541549 BZDJGTIWGVDWBS-UHFFFAOYSA-N 499.423 6.294 0 40 JKAB COc1ccc(NC(=O)COc2ccc(CNc3ccc(Cl)c(Cl)c3)cc2Cl)cc1 408554265 CSTWGQFSMUQAQR-UHFFFAOYSA-N 465.764 6.285 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c(C)c1 408555989 YMVOHRIISBDVKB-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB CCn1c(-c2ccc(Br)cc2)c(C)s/c1=N\C(=O)c1ccc(OC)c(OC)c1 408561795 LJYMMWJXTMGJBI-LNVKXUELSA-N 461.381 5.066 0 40 JKAB Cc1ccccc1NC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2C)cc2cc(Cl)ccc21 408580372 QJEAINWBAVUIAU-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB CCCOc1c(I)cc(CNc2ccc(Cl)cc2Cl)cc1OCC 408606461 HYLOWLLWZQNMHP-UHFFFAOYSA-N 480.173 6.398 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1ccccc1 408607520 MRKIZLAQFUBZMQ-UHFFFAOYSA-N 486.593 5.875 0 40 JKAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)C(=O)NC1CCCCC1 408613819 VYFMUPSYDIZWAU-HXUWFJFHSA-N 494.613 5.496 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408618311 GFZPNIRJBSGVGN-UHFFFAOYSA-N 457.744 6.066 0 40 JKAB CC(C)Oc1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 408625456 VFYLSFGOHAXEFT-UHFFFAOYSA-N 472.994 5.346 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc5ccccc45)C3)cc2)c1C 408647262 WUCPPMFDNJMDDC-JOCHJYFZSA-N 450.538 6.241 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cccc(Cl)c3C)n2)c1C 408699853 WPQUZIHLYMOALI-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)c1C 409019760 WZVWHZUKZPMIHZ-UHFFFAOYSA-N 466.390 5.736 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)c2ccccc21 409117888 MBBQGZRJBMLORS-UNOMPAQXSA-N 472.799 7.523 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1Cl 409138181 ZHEIWIMKXUUHQY-LICLKQGHSA-N 472.390 5.552 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H](C)Oc1ccccc1Cl 409153458 DANLNJZUJYFUPU-INIZCTEOSA-N 466.994 5.975 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409171858 CJCFSFRXISXJHU-MYYWXDOXSA-N 458.989 6.897 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c2ccccc2)cc1C 409179914 PUJUVJQHSNUQFP-XMMPIXPASA-N 496.346 5.374 0 40 JKAB COc1cc(-c2nc3ccccc3s2)cc(I)c1OCc1ccccc1F 409195161 RTGGCCBLFDHKMZ-UHFFFAOYSA-N 491.325 6.295 0 40 JKAB COc1ccc(OCc2nnc3n2N=C(c2ccccc2)[C@H](c2ccc(Cl)cc2)S3)cc1 409206435 JNJLAFUIFHLKDA-QHCPKHFHSA-N 462.962 5.619 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc2ccccc2c1 409232344 NYNKPHRUJXVINL-BUVRLJJBSA-N 484.939 6.178 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1Cl 409244404 CCFXIRWXEGCBQP-OEAKJJBVSA-N 476.960 5.719 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cc2cc(Br)ccc2o1 409361016 PPPUISAFTTWLJH-UHFFFAOYSA-N 483.218 7.073 0 40 JKAB CN1CCCCCOc2ccc(C(=O)NCc3cc(F)cc(F)c3)cc2Cc2cccc(c2)C1 643579968 MPRINWQRNUAZBN-UHFFFAOYSA-N 464.556 5.480 0 40 JKAB Cc1cnc(Nc2cccc(CC3CCN(C(=O)[C@@]4(C)CCCN4C(=O)OC(C)(C)C)CC3)n2)s1 2037834945 KSKYSMDMULFOAM-AREMUKBSSA-N 499.681 5.161 0 40 JKAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4C[C@]5(C)C[C@H]4CC(C)(C)C5)c3n2)cc1 649294 OFPAUSVUAVAKJA-PUAOIOHZSA-N 454.521 5.383 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)Nc2ccccc2F)c1C 872048 WDZBRTRNLJYHEY-UHFFFAOYSA-N 490.940 5.214 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 875304 FCOAVUJQXDFZSV-UHFFFAOYSA-N 461.562 5.383 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)Nc2ccc(C)cc2)cc1 884117 SYNSKKIANDEVKV-UHFFFAOYSA-N 471.626 5.861 0 40 JKAB Cn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 906784 VDVWXIURIAKCJU-UHFFFAOYSA-N 456.786 5.118 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccc(F)cc2)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 1359375 LNAAGBLCZJMLAA-UHFFFAOYSA-N 458.533 5.471 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1 1428862 DNJRAMXGOAFIND-SANMLTNESA-N 493.673 5.294 0 40 JKAB CCCCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 1761885 YJRFNOHJTNEVBH-NDEPHWFRSA-N 483.637 6.883 0 40 JKAB Cc1ccc(-c2cc(C(=O)Oc3ccc(-c4cnc5ccccc5n4)cc3)c3ccccc3n2)cc1 1832775 HXLRKPZMPGUAAS-UHFFFAOYSA-N 467.528 7.040 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1 1953739 AEFUAAQTVLYLFX-UHFFFAOYSA-N 458.345 5.156 0 40 JKAB CCc1c(C)sc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c1C(=O)OC(C)C 2084868 CRWGTPWCMIRJND-QFIPXVFZSA-N 453.629 6.656 0 40 JKAB Cc1c(CCC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c(=O)oc2c(C)c(OCc3ccccc3)ccc12 2111083 XWJHVXOLYFNZRI-WVXBCFDCSA-N 489.612 5.075 0 40 JKAB biogenic CC(C)(C)OC(=O)NCCCCCC(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 2195686 HSAQSMXAIUTFQN-UHFFFAOYSA-N 485.964 6.104 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)c3)nc2c1 2210470 YQSIHQNSMXTWEX-UHFFFAOYSA-N 491.616 6.757 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2Cc2ccccc2)C2(CCCC2)Cc2ccccc2-3)cc1 2230557 MWVFLDHENOKHPE-UHFFFAOYSA-N 478.661 6.927 0 40 JKAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1C(F)(F)F 2286654 LRLCGYNDDDUEMV-UHFFFAOYSA-N 482.487 5.067 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 2330288 KRAOICYFEAXAJO-HSZRJFAPSA-N 468.534 5.778 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4cccc(Cl)c4)Oc4ccccc43)[C@@H](c3ccc(C)cc3)N2N1 2398786 GAVMWKJDHGUTBH-RPWUZVMVSA-N 473.001 6.143 0 40 JKAB Clc1ccc(-c2c(-c3nnnn3-c3ccccc3)cnn2-c2ccc(Cl)c(Cl)c2)cc1 2556105 HDEWJQNOQQDKAC-UHFFFAOYSA-N 467.747 6.142 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)c1cc(C)n(Cc2cccs2)c1C 2616844 CJFQGRFJMDTALR-OUKQBFOZSA-N 473.598 5.457 0 40 JKAB O=C(CSc1nnc(C2C3CC4CC(C3)CC2C4)n1-c1ccccc1)c1ccc(Cl)cc1 2684122 SXKHYCIJBABVRY-UHFFFAOYSA-N 464.034 6.435 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(SC)cc2)n2ncnc2N3)cc1 2707389 PNXVJHQALNKXHV-RPBOFIJWSA-N 482.565 5.347 0 40 JKAB O=C(NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)c1cc2ccccc2oc1=O 2721230 IKMLEKNIBUTZHJ-UHFFFAOYSA-N 474.969 6.117 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1ccc(I)o1)Nc1ccccc1-2 2742939 ODNNVZWYHGWRLN-QGZVFWFLSA-N 494.358 5.522 0 40 JKAB COc1ccc(OC)c([C@H]2Nc3ccc(Br)cc3C(=O)N2c2cccc(F)c2)c1 2746078 MBIWYJSZXUHJOV-NRFANRHFSA-N 457.299 5.377 0 40 JKAB O=C(c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl)N1CCc2ccccc2C1 3217867 KSOCZXYUIAJDKY-UHFFFAOYSA-N 494.922 5.358 0 40 JKAB C[C@H](OC(=O)c1ccccc1-c1nc2ccccc2s1)C(=O)Nc1cc(Cl)cc(Cl)c1 3221862 PDIDGCDHFBBWMJ-ZDUSSCGKSA-N 471.365 6.454 0 40 JKAB O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3283965 OCQSIGUZPVETQG-UHFFFAOYSA-N 476.168 6.219 0 40 JKAB CCOc1ccc(OCCSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)cc1 3285012 VJDGFTHLNXOPHB-UHFFFAOYSA-N 453.514 5.782 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)c2ccccc2C(=O)c2ccccc2)c2ccccc2)c1 3288083 DITFEWTYHHOIDO-NDEPHWFRSA-N 463.533 6.071 0 40 JKAB Cc1cccc(C)c1NC(=O)CCCOC(=O)c1cc(Br)c(Br)s1 3288373 DROARSTWEGVTQN-UHFFFAOYSA-N 475.202 5.466 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1ccc(N2CCCCC2)cc1 3294613 IJYRNVLNGLVPQW-UHFFFAOYSA-N 469.610 6.730 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3cccs3)csc2NC(=O)CSc2ccccc2)cc1 3315197 CKVRWUHETBHIBN-UHFFFAOYSA-N 464.637 6.768 0 40 JKAB COc1ccc2c(c1)c(CC(=O)OCc1cc(C)cc(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1 3334730 DOHUUGBQENSCAG-UHFFFAOYSA-N 475.972 6.203 0 40 JKAB CCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc12 3368530 JMOQXTBSLJFLMA-UHFFFAOYSA-N 451.544 6.042 0 40 JKAB COc1cccc(Nc2nnc(S[C@@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)s2)c1 3426353 RFUGCWQEFIYRGD-GOSISDBHSA-N 489.022 5.257 0 40 JKAB Cc1ccc(Nc2nc(-c3cc4cc(Br)cc(Br)c4oc3=O)cs2)cc1 3663231 DUZFGMQZCNGENX-UHFFFAOYSA-N 492.192 6.494 0 40 JKAB CCn1cc(CCCNC(=O)c2nnn(-c3ccc(F)cc3)c2-c2ccccc2)c2ccccc21 3765583 VMDZXYHQTURIDM-UHFFFAOYSA-N 467.548 5.411 0 40 JKAB Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1 8445085 YZEZVLBJTKYXKL-UHFFFAOYSA-N 456.571 5.028 0 40 JKAB CCc1ccc(C(c2c(C)nn(-c3ccccc3)c2N)c2c(C)nn(-c3ccccc3)c2N)cc1 8693952 LFGDQZWSYZPEMD-UHFFFAOYSA-N 462.601 5.582 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4C)C3)nc3ccccc32)cc1 8755742 LFXOLYUVPQLPOM-LJQANCHMSA-N 475.976 5.606 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)CN(CCc4ccc(F)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789090 WKBGQEFYWFYYHD-NJHZRGNWSA-N 495.598 5.144 0 40 JKAB biogenic O=C(Nc1c(-c2ccc3ccccc3c2)nc2ccccn12)c1ccc(I)cc1 8833845 ITJXZDQVFFMKQN-UHFFFAOYSA-N 489.316 6.011 0 40 JKAB Cc1ccc2sc(-c3ccc(NC(=O)[C@]4(C)CC4(Br)Br)cc3)nc2c1 8843082 XRFULGDBPULMSS-SFHVURJKSA-N 480.225 6.106 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1 8902866 DSIMERDCTRJLPM-UHFFFAOYSA-N 494.598 5.447 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nccs2)cc1 8916462 YDTNHHYGLOGGQN-FQEVSTJZSA-N 450.491 5.317 0 40 JKAB CC1(C)[C@H](N(O)C(=O)NC2CCCCC2)N(C2CCCCC2)C(=O)N1CCc1ccccc1 8926374 DIUNAEODPDFBGE-QHCPKHFHSA-N 456.631 5.138 0 40 JKAB CC(=O)Nc1ccc(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 8983150 OXBAPQWBKGEJPO-UHFFFAOYSA-N 455.436 5.097 0 40 JKAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CCN(Cc2ccccc2F)CC1 9062703 PHVACFVFUPJZDC-UHFFFAOYSA-N 450.529 5.072 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OCC)cc4)cc3n2)cc1 9190529 ARDRLQWQCNVHBG-UHFFFAOYSA-N 487.629 5.597 0 40 JKAB CC1CCN(c2ccc(NC(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)cc2)CC1 9205231 GRJZELXYRDQHNQ-UHFFFAOYSA-N 461.635 5.171 0 40 JKAB Cc1nn(CC(C)C)c(Cl)c1C(=O)Nc1nc(-c2cc(C)n(Cc3ccco3)c2C)cs1 9223435 RFIQCCKVZMKPSK-UHFFFAOYSA-N 472.014 5.936 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(C)c(Cl)c4)C3=O)o2)cc1 9233559 CDYXPEUYFLNYBU-UDWIEESQSA-N 499.013 6.376 0 40 JKAB COC(=O)N1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1 9325656 PWADLUAPAUUTCS-UHFFFAOYSA-N 484.002 6.055 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(COc3ccccc3C(=O)Nc3ccccc3)cs2)cc1 9477720 CCWYGILDDROREJ-UHFFFAOYSA-N 457.555 5.464 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 9526219 WTASDLRQZKUHPG-UHFFFAOYSA-N 468.384 5.137 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](Nc1cccc(N2CCCC2=O)c1)c1ccccc1 9549727 XWSKOGRUAQUKES-QHCPKHFHSA-N 487.909 6.278 0 40 JKAB CCOc1ccc(-c2cc(=O)c3ccc(NC(=O)c4ccc(Br)cc4)cc3o2)cc1 9660312 VSCHTTMVCOZLBX-UHFFFAOYSA-N 464.315 5.874 0 40 JKAB biogenic Cc1ccccc1-c1nnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)o1 9794698 SLXCNRUSQBFYNE-KRWDZBQOSA-N 466.613 5.638 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccc(CN2CCCCC2)cc1 10314205 IZTGZYGPUYPRSA-UHFFFAOYSA-N 499.636 5.879 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1 10318119 SDKSPSRZEVIJQD-OAHLLOKOSA-N 493.976 5.139 0 40 JKAB O=C(CSc1nnc(SCC(=O)c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1 10798670 MLVMFCBREDBJJI-UHFFFAOYSA-N 455.413 5.795 0 40 JKAB CCc1ccc(-n2nc(C)c(=O)c(-c3ccc(OC)cc3)c2NC(=O)c2ccc(C)cc2)cc1 11692018 ILECWSHKUCOBMN-UHFFFAOYSA-N 453.542 5.340 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 12469538 ZDWRHOKEIRJQTH-ILDINJLVSA-N 482.934 5.736 0 40 JKAB Cc1cccc(C2=NCC(=O)N(CC(=O)c3cccc(Cl)c3)c3sc4c(c32)CCCC4)c1 12474533 YATNLIGRYHZTRS-UHFFFAOYSA-N 463.002 5.656 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)ccc21 12563055 WSXWQKNWFCHSPC-UHFFFAOYSA-N 496.032 5.895 0 40 JKAB O=C(C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)N1CCN(Cc2ccccc2)CC1 12630984 NJOIYPRLDZCTGR-UHFFFAOYSA-N 469.629 5.035 0 40 JKAB CCN(Cc1nc(-c2ccccc2Cl)no1)C(=O)COc1cc(C)c(Br)cc1C 12654905 NVDYCSLPIKEEFL-UHFFFAOYSA-N 478.774 5.197 0 40 JKAB COc1ccc2c(c1)c(CC(=O)N(C)Cc1ccco1)c(C)n2C(=O)c1ccc(Cl)cc1 12808627 JEYXSABYNONLDK-UHFFFAOYSA-N 450.922 5.094 0 40 JKAB COc1ccc(-c2cnc3c(-c4ccccc4)c(COc4ccccc4)nn3c2N)cc1OC 12854680 AZVDBXNGNZMFJS-UHFFFAOYSA-N 452.514 5.242 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc2ccccc2c1 12868508 OQTLESROZHFOHD-HKBQPEDESA-N 457.529 6.000 0 40 JKAB COc1ccc([C@@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)CCC(=O)N2c2ccc(C)cc2)cc1OC 13040709 OXLZMGCTKHLSPO-UFHPHHKVSA-N 472.585 5.752 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)N(C)CC(=O)Nc4ccccc4Cl)cc3)sc2c1 13095570 FNUCDHIGXDWLLV-KRWDZBQOSA-N 493.032 5.823 0 40 JKAB COc1ccc(CCn2c(-c3ccc(Cl)cc3)nc(-c3ccccc3)c2-c2ccccc2)cc1 13129139 YXTHMNGLPPEZJQ-UHFFFAOYSA-N 464.996 7.789 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c2ccccc21 13129512 BIWJDNIMNUUNGE-UHFFFAOYSA-N 473.743 6.240 0 40 JKAB COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2cccc(Cl)c2)c1C 13424287 ATVMVKJIWKQJTO-UHFFFAOYSA-N 487.021 5.904 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495825 WTAREYFJUCLRGN-NDEPHWFRSA-N 492.627 5.067 0 40 JKAB CCOC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 13497666 LQRRKICMNFJLMI-DEOSSOPVSA-N 496.654 5.362 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)Cc2cccs2)cc1 13498013 CROSDEFSQIQREX-AREMUKBSSA-N 497.060 5.782 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13498459 KEZQCYPYBNSPQO-AREMUKBSSA-N 486.664 5.540 0 40 JKAB CCCCN(Cc1ccccc1)C(=O)c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1 13556448 UUGGHEAQRUHJAN-UHFFFAOYSA-N 464.569 5.140 0 40 JKAB O=C(c1cccs1)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 13814206 DXYSLCLFTXGKBW-RPLOAYLJSA-N 485.005 5.359 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c1 13839745 QNCPKFFBZQPZDY-UHFFFAOYSA-N 489.222 5.621 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2C(=O)N(C)Cc2nc3ccccc3s2)cc1Cl 14114769 XXYIRGCFYOKJCP-UHFFFAOYSA-N 495.988 5.248 0 40 JKAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 14121323 GKDVBGDRFWRDJA-UHFFFAOYSA-N 465.604 5.040 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 14154190 VHBHWKBVHNUWST-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB O=C(NC(=S)Nc1ccccc1I)c1cccc2c(Cl)cccc12 14269825 WTHFNUZWKIQPQM-UHFFFAOYSA-N 466.731 5.225 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 14271904 WBFRZHFOBYJLLJ-FQEVSTJZSA-N 459.615 5.771 0 40 JKAB CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 14274947 VSQJYLYJWUTGBT-VIIAAUOXSA-N 489.424 6.999 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)cc3O)nc2c1 14275037 SYYMJMRABXUNKU-UHFFFAOYSA-N 486.380 6.251 0 40 JKAB Cc1c(C(=O)Nc2cccc(F)c2)nnn1-c1ccc2noc(-c3ccc(Br)cc3)c2c1 15838829 JBEYWFVSMXDEBL-UHFFFAOYSA-N 492.308 5.538 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16001966 CEMSFMQVNAQHFL-BQJUDKOJSA-N 469.368 5.124 0 40 JKAB CN(CCCNC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(Cl)c(Cl)c1 16188509 FZEISJPDAQFOER-UHFFFAOYSA-N 464.180 5.976 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)c(C)c1 16789288 JKLNJOJBUJILRT-UHFFFAOYSA-N 482.993 5.499 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3nc4ccccc4s3)c2-c2nc3ccccc3s2)C1 16890396 PZHMWOJZTMQTJT-UHFFFAOYSA-N 490.635 5.791 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3c([nH]c4ccccc43)c2=O)c1 17025848 AGDZEDBQMTVMLF-UHFFFAOYSA-N 484.581 5.223 0 40 JKAB O=C(Nc1cccc(/C=C(\Cl)c2nc3ccc(Cl)cc3c(=O)[nH]2)c1)c1ccccc1Cl 18913701 JZQZQPLQKVKYCM-ODLFYWEKSA-N 470.743 6.219 0 40 JKAB S=C(c1cccc(OCc2ccccc2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19842700 NBUGJFOGBDTUQL-UHFFFAOYSA-N 478.661 6.348 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc2c1CCN(Cc1ccccc1)C2 19942056 YZAKZSUMGNKHTJ-UHFFFAOYSA-N 461.008 5.450 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 20112225 FHBIKJATVNDWFV-UHFFFAOYSA-N 482.414 5.061 0 40 JKAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1Cl 20573816 LYRRKPSDMUDSJX-DEOSSOPVSA-N 452.938 5.267 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3ccc(Cl)c(C)c3)nnc2c1-c1ccc(Br)cc1 20672872 QINJTIUPFXJEPM-UHFFFAOYSA-N 484.785 5.639 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1cnc2scc(-c3ccccc3)n2c1=O 20767821 ZKDHMGBHXBCFSG-UHFFFAOYSA-N 455.564 5.827 0 40 JKAB Cc1cc(C)c(-c2n[nH]c3c2[C@@H](c2cccc(Br)c2)N(Cc2ccco2)C3=O)c(O)c1 20868149 BYKRNNMRJUMKMI-HSZRJFAPSA-N 478.346 5.500 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 21123979 OUDIONFEKNPDKS-GIDUJCDVSA-N 492.044 5.433 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)cc1Cl 21580125 KWCWHGMNOUCJAP-UHFFFAOYSA-N 466.950 5.027 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430739 GETTWCXMIOHGRY-AREMUKBSSA-N 464.631 5.581 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1C 22540010 HXVLXONZCQXRNW-ZWKOTPCHSA-N 483.461 5.197 0 40 JKAB Oc1c([C@@H](c2ccccc2)N2CCC(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22851768 HWRQRKBRTSEFDI-HSZRJFAPSA-N 470.598 5.801 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccncc2)c1 28047413 UIQCMDNXCRJOGH-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1)c1ccc(C)cc1 30868876 YMXAPHHJNPDCMM-XMMPIXPASA-N 450.604 5.602 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccccc2F)cc1 32945528 CCKJIWCTHMOMMR-UHFFFAOYSA-N 498.620 5.915 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 33625350 ZFGSYRKEKZACIK-UHFFFAOYSA-N 475.715 5.465 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c(C)c1 33778709 DEVDSXANANNECO-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(CN2CCCc3ccccc32)cc1 38772550 VENICFUILDMRHP-UHFFFAOYSA-N 467.613 5.908 0 40 JKAB Cc1ccccc1CN1CCC(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)CC1 39759846 DOTPPTHBEFZBKC-JOCHJYFZSA-N 455.602 5.337 0 40 JKAB Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2NC(=O)CCc2nc(-c3ccccc3)no2)n1 40110416 NKJHLXOPJGVENR-UHFFFAOYSA-N 455.440 5.129 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1 44803123 AEBIZIFBYRIAGG-UHFFFAOYSA-N 494.931 5.236 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1cc2ccccc2o1 57316443 MLRSMEDCJABIIC-UHFFFAOYSA-N 455.333 5.260 0 40 JKAB C[C@@H](N[C@@H](c1ccc(F)cc1)c1cccs1)C(=O)Nc1ccc(Br)cc1F 57553693 BUNXEENNTHHAEK-BLVKFPJESA-N 451.336 5.495 0 40 JKAB CC(C)(C)C(=O)N1CCc2nc(-c3ccncc3)nc(Nc3ccccc3C(F)(F)F)c2C1 57775127 GCTVKZHSPBTEKC-UHFFFAOYSA-N 455.484 5.232 0 40 JKAB CC(=O)C1=NN(c2cccc(C)c2)[C@]2(C=CC(c3cc(C)ccc3C)=NN2c2ccccc2)S1 59121131 LUTPNTXAHUQNBY-MUUNZHRXSA-N 466.610 6.202 0 40 JKAB Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)c3cc(C)c(C)cc3C)c2)o1 67206654 LCDBYSJRIDQEKU-UHFFFAOYSA-N 473.598 5.604 0 40 JKAB CC/C(=C\C=C\[C@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C 70708147 XINFXFISYDXMAU-GWHWMWFPSA-N 479.661 6.603 0 40 JKAB biogenic O=C(O)CN(Cc1ccc(OCc2ccc(OCc3ccccc3)cc2)cc1)Cc1cccc(F)c1 73633157 WDPJADKYLCCCDT-UHFFFAOYSA-N 485.555 6.071 0 40 JKAB Cc1n[nH]c(C)c1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1 78239475 PXVUOTUZRMYBRY-UHFFFAOYSA-N 474.634 5.362 0 40 JKAB Cc1cccc([C@@](C)(O)c2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C 82048777 JDQAHNCWMFJBCD-WJOKGBTCSA-N 458.605 6.596 0 40 JKAB O=C(N[C@@H](SCc1ccccc1)C(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1 96346494 MLKYTDGDBMYKNO-QFIPXVFZSA-N 474.807 5.975 0 40 JKAB CCOCCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(Br)ccc21 100873457 AIONAAVLYVPARM-BZZOAKBMSA-N 485.403 5.405 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc(Cl)c2)s1 102725555 HRSILVYKPYKNRS-RXVVDRJESA-N 459.796 6.715 0 40 JKAB O=C(c1ccccc1)C(C(=O)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1 104187967 LAJVWKJAHWLPAJ-UHFFFAOYSA-N 466.580 7.403 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 106937369 UZZUYCDCTSYUMD-FYYLOGMGSA-N 463.331 5.478 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cccc(C)c3C)cc2)cc1C 138755998 GWDXPHYJIIAQKU-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB COc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 139067247 XDPWCTGUVZDHRO-UHFFFAOYSA-N 482.920 5.042 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 222505811 DXRMSTSTOGQTRD-SBUREZEXSA-N 495.060 5.443 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 222929632 SKNBFMWZUFYWGB-INIZCTEOSA-N 499.866 6.138 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223237298 OHGKDXNHFCALAY-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)cc1 223245993 SFICCDGSBJAFCH-OALUTQOASA-N 473.455 5.276 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223269009 XHMGNBRCZBZAMX-FQEVSTJZSA-N 471.812 5.359 0 40 JKAB CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223315353 IQBXCZBEDGYNNV-RUZDIDTESA-N 450.966 5.015 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223318167 HPDVGCFMVAODOQ-SFHVURJKSA-N 493.475 6.003 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 223377624 KIHNMMOTZGZWFB-MRXNPFEDSA-N 453.435 5.419 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 223404030 PQXPDKFQLISYNF-GDLZYMKVSA-N 499.054 6.202 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 223564759 ZUNLZENQQHMJFN-JOCHJYFZSA-N 491.495 5.406 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 224218178 ZLJIIGQYZDMUDH-DQEYMECFSA-N 460.002 6.789 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)o1 224255421 DOFPFQDCSFAFPI-RPBOFIJWSA-N 469.566 5.614 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224277902 XMKCMNCQYILPLR-MUUNZHRXSA-N 470.657 5.709 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1C 224281503 VIXCIRCDIGJQCG-JWQCQUIFSA-N 469.566 5.834 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 224405859 VFXMWGZWMUKBRC-XMMPIXPASA-N 454.586 5.194 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1 224442219 ALZSRUSOGQRKIP-JWQCQUIFSA-N 458.562 5.587 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 224491451 ISAHGVDUTMPYDP-QHCPKHFHSA-N 493.500 6.260 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)c1 224525139 UQODXJQLNZUAON-BJKOFHAPSA-N 495.435 6.365 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1COCc1ccccc1 224747412 QXWVYCXYLGBUGB-UHFFFAOYSA-N 487.337 5.659 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1C 224787741 FJZMUEIIOOGUEK-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224814993 IJQKESOXUCHMRS-MUUNZHRXSA-N 456.630 5.319 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)Nc1ccc(Br)cc1F 224877370 ZKUYGODTCWLDHJ-UHFFFAOYSA-N 468.120 5.577 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)ccc1Br 224924743 ZXMNSWIFSJUYPE-NMNUPHIUSA-N 497.462 5.310 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1ccc(Cl)cc1Cl 224926278 WVGJGEWGIUYNCM-UHFFFAOYSA-N 495.403 5.071 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1C 225128014 RPUSFZMVDLLGPM-RUZDIDTESA-N 450.623 5.247 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 225148239 GPMAPZRSBDHIQK-NRFANRHFSA-N 477.048 6.292 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 225227737 JLEUGZTYNWHGBX-NDEPHWFRSA-N 486.681 5.868 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1C 225241421 IYPWSUGGUAXUMJ-SSEXGKCCSA-N 482.668 5.935 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 225278608 LPIBNDFABOCJSJ-RBUKOAKNSA-N 485.455 6.411 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 225588747 ZKIYKXRSFXUENY-AUSIDOKSSA-N 461.071 5.853 0 40 JKAB CCOc1ccc([C@H](C)NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1OCC 225752131 ITSRJHBLISGAOI-SFHVURJKSA-N 455.624 5.158 0 40 JKAB COc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225920173 USXHXRRSFIHRLU-HNNXBMFYSA-N 472.014 5.264 0 40 JKAB O=C(O)c1cccc([C@@H]2Nc3ccc(OCCNc4ccccn4)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)c1 247423486 RWPIEFXATPULIT-STOJIQEYSA-N 455.558 5.567 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O 253617409 ZKHVKSAMEUAGEN-NRXBBTSISA-N 490.681 5.708 0 40 JKAB Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4cc[nH]c4n2)C3)cc1NCc1cccnc1 257205482 AZGWROURLQCUEC-UIOOFZCWSA-N 465.601 5.504 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1[C@H]2CC[C@H]1CC(Cc1cccc3ncccc13)C2 257244227 IKLCGGZYNIEXBC-GOTSBHOMSA-N 450.542 5.443 0 40 JKAB O=C(c1ccc(Cl)c(N2CCCCC2)c1)N1CCOC[C@H](Cc2cccc3cccnc23)C1 257258501 KUHDYYWHVGMUCW-HXUWFJFHSA-N 464.009 5.210 0 40 JKAB C[C@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN(C(=O)CCc4cccc(F)c4)C3)C[C@H]21 257264504 LUSCGTZNMZPSKO-GSDPDGKRSA-N 495.591 5.161 0 40 JKAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)c4ccccc4Cn4cccn4)C3)n2)c1 257312151 UMRGIGCVPJYOTR-RUZDIDTESA-N 450.586 5.245 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1N1C(=O)c2cccc3c(N4CCCC4)ccc(c23)C1=O 408536980 YQBOUFGEQIRTDS-UHFFFAOYSA-N 484.987 5.756 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c(C)c1 408593406 QECUKCMUZCAPJE-UHFFFAOYSA-N 472.994 5.392 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)cc(I)c1OCC 408613796 VQUYEODOATWGDG-UHFFFAOYSA-N 490.179 5.772 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)C2)cc1Cl 408617082 CEOJMTJQRKWUHC-CYBMUJFWSA-N 491.824 5.085 0 40 JKAB Cc1cccc2c(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)O)c(-c3ccccc3)[nH]c12 408633250 JJZIKHNTMFJCHE-STZFKDTASA-N 487.968 7.065 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4c(C)cccc4C)C3)c2)c(C)c1 408642399 ONRFQOAKTKQOEC-QFIPXVFZSA-N 455.558 5.164 0 40 JKAB Cc1c(NC(=O)COC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc(Br)c1Cl 408645944 MWLWYQRFCQANFL-JTQLQIEISA-N 495.584 5.667 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(C)c2)cc1 408648289 WXQLXFXCMROYSJ-UHFFFAOYSA-N 476.529 5.087 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(C)cc2)cc1 408696091 WALRZYKOXCBUAT-UHFFFAOYSA-N 490.563 6.686 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2ccc(Cl)cc2)c(C)c1 408696960 CTCXEEAGIAVQSX-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)cc2-c2ccc(-c3ccccc3)cc2)cc1 408725428 OWSHYVNASWGGSP-UHFFFAOYSA-N 463.968 7.420 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(/C=C3/SC(=O)N(c4ccccc4)C3=O)c3ccccc32)cc1 408902429 NMKUKHMTHJSJFZ-BUVRLJJBSA-N 467.550 5.829 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)Cc2c(F)cccc2Cl)cc1 409006448 NXKBKMWRBSSPOL-UHFFFAOYSA-N 474.985 5.234 0 40 JKAB COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccc(Br)cc3)sc1C2 409050949 FEHPVKFHSKJNRH-UHFFFAOYSA-N 480.181 5.500 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3\SC(=O)N(Cc4ccc(C)cc4)C3=O)cc2Cl)cc1 409052048 PRJLQFQGIWHAFQ-QRVIBDJDSA-N 498.431 7.426 0 40 JKAB CCOc1cc(CNc2ccccc2C)cc(Br)c1OCc1ccc(Cl)cc1Cl 409109658 IVFBTFIYJJELEV-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 409113953 JTYZCPGDZRVDKC-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB CCOc1cc(C(=S)N2CCc3ccccc3C2)ccc1OCc1ccc(Cl)c(Cl)c1 409197375 DCBCBMOKAVWIHA-UHFFFAOYSA-N 472.437 6.705 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(c3ccc(C)cc3)N2[C@H]1c1ccccc1 409333365 GOKBQFHVBJZHCF-SANMLTNESA-N 452.579 6.428 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)c(C)c2)cc1 409377742 JNTQEXREWSEVLU-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CSc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)n2)cc1 585146591 UAAUHRRFJMZOSO-UHFFFAOYSA-N 476.558 5.589 0 40 JKAB CCCCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(F)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585265058 SSQDUAJBOYAEBC-HIGZBPRKSA-N 458.526 5.402 0 40 JKAB CC(C)(C)CC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1 643570364 BIFGEGCULBTAKD-UHFFFAOYSA-N 494.695 6.478 0 40 JKAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C(=O)N1 643588368 FMOLRQUGZXVWCQ-LJQANCHMSA-N 488.550 5.238 0 40 JKAB CCn1c(S/C(=C/c2cc(C(C)C)c(OC)cc2C)C(=O)O)nnc1-c1ccc(Cl)cc1 1526039643 AQBGQHOSCLLBLK-FYJGNVAPSA-N 472.010 6.277 0 40 JKAB Cc1ccccc1[C@H](c1ccccc1P(C(C)(C)C)C(C)(C)C)N(C)[S@](=O)C(C)(C)C 1857795223 WHNCIJDFMHBRLU-WBBHLRKXSA-N 459.680 7.183 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4ccc(C)cc4)ccc3o2)cc1Br 659023 WDCAOBSSKQKFJE-UHFFFAOYSA-N 467.319 5.592 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 924442 OWLHIXIOABKWBF-UHFFFAOYSA-N 461.566 5.324 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)Nc3ccccc3Cl)cc2c1 1327658 BLOJHZMLQAZINU-UHFFFAOYSA-N 467.978 5.876 0 40 JKAB COc1cc(OC)cc(-c2cc3nc(-c4ccccc4)cc(NCc4ccc5c(c4)OCO5)n3n2)c1 1341434 PSSBQORTINIIHW-UHFFFAOYSA-N 480.524 5.421 0 40 JKAB COc1ccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)c2ccccc2C)cc1OC 1366520 BNIJYKPZZLGDMT-UHFFFAOYSA-N 484.596 5.356 0 40 JKAB CCCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@@H](C)CC4 1856186 RGXUHDPRZIYCIJ-INIZCTEOSA-N 452.649 5.892 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)sc2c1CC[C@@H](C)C2 2108492 MXZHFWXLXLQLEI-MRXNPFEDSA-N 486.593 6.136 0 40 JKAB CCOc1cc(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccc(C)cc1 2137865 BLARYILBACIVDQ-PDCLBXTISA-N 496.651 6.308 0 40 JKAB biogenic COc1cc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 2225947 DDKZBAZLWRONLE-QHCPKHFHSA-N 461.901 5.214 0 40 JKAB Brc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccs2)cc1 2254954 NEGJPVXFOOJDTG-RTWAWAEBSA-N 463.360 5.315 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1ccccc1F 2257809 RFABZZIFJGPCDM-XZOQPEGZSA-N 460.509 5.838 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1cc(Cl)ccc1Cl 2264245 PJHVZGLHRNBJDQ-UHFFFAOYSA-N 480.829 7.049 0 40 JKAB CCCCCOC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@H](C)CC4 2296364 YQQLJFIJYYBGCK-MRXNPFEDSA-N 496.658 5.045 0 40 JKAB Cc1cc(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)ccc1Cl 2301888 WQMZHJCPTLUZHK-UHFFFAOYSA-N 469.368 5.774 0 40 JKAB CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 2344202 ZIDCZFBBNHQJJV-RPWUZVMVSA-N 493.419 6.520 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)c1ccccc1 2376305 MKDUCOVNAUTNJU-UHFFFAOYSA-N 454.576 6.677 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 2435388 SAFKWUIAFMHLOO-ZEQRLZLVSA-N 453.546 5.004 0 40 JKAB Cc1nc2c(ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCCCCC5)cc4)sc32)s1 2476105 PKAPESYMPGSNNP-UHFFFAOYSA-N 486.644 5.031 0 40 JKAB C[C@H](C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 2550005 FQWGQBLNPWGHBP-SECBINFHSA-N 459.795 5.179 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)cc12 2615975 APOBTFQGYWHPSR-LJQANCHMSA-N 479.030 6.636 0 40 JKAB O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)NC(c1ccccc1)c1ccccc1 2655891 WCSJVGGGIAWUTA-UHFFFAOYSA-N 498.098 6.482 0 40 JKAB O=C(Nc1ccccc1Cl)c1cc(-c2ccc(-c3cc(Cl)ccc3Cl)o2)nc2ccccc12 2671003 PHGBGPJAXOMPOB-UHFFFAOYSA-N 493.777 8.374 0 40 JKAB O=S(=O)(c1ccccc1)c1cnc2ccccc2c1N1CCN(c2cccc(Cl)c2)CC1 2694267 ZKQNPIIWQZRJKH-UHFFFAOYSA-N 463.990 5.048 0 40 JKAB Fc1ccc(CNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1 2715051 ZYRLJRWWJHSGLK-UHFFFAOYSA-N 473.349 6.601 0 40 JKAB CCC(C)(c1ccc(OC(=O)c2cccc(C)c2)cc1)c1ccc(OC(=O)c2cccc(C)c2)cc1 2748546 DMPBIHVNSAYMDY-UHFFFAOYSA-N 478.588 7.458 0 40 JKAB C[C@@H]1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc2N1C(=O)c1ccc(Cl)cc1 3132975 JGBAYHWEISMBQS-CQSZACIVSA-N 459.760 6.229 0 40 JKAB O=C(c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl)N1CCCc2ccccc21 3179035 VFSSVDYPOGDXHF-UHFFFAOYSA-N 494.922 5.753 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)OCC(=O)c1ccc(C2CCCCC2)cc1 3319826 DUKJYWFKISREEY-ISLYRVAYSA-N 491.591 6.421 0 40 JKAB Cc1cc(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)ccc1Br 3372077 KDPJWKXBWVBWEE-UHFFFAOYSA-N 486.869 6.118 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(C)cc2)cc1 8601024 PYTDUKFBGBZDJB-UHFFFAOYSA-N 468.582 5.469 0 40 JKAB aggregator CCCCCCn1c(SCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)nc2ccccc21 8759531 RCUAMVMSGWZFIH-UHFFFAOYSA-N 482.606 5.985 0 40 JKAB COc1ccccc1[C@@H]1CN2C(=O)N(c3cccc(C)c3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789224 IURMDQKRUCNFIA-KMRXNPHXSA-N 451.526 5.314 0 40 JKAB biogenic CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)c1 8833322 YBBIMQPLBBBHSU-UHFFFAOYSA-N 475.570 5.815 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1 8835560 XSVOQZUYAKSJSB-UFWORHAWSA-N 499.680 6.886 0 40 JKAB CCCCN(CCCC)C(=O)CSc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccc(C)cc1-2 8837359 QIWLFHOUXFXFBN-UHFFFAOYSA-N 481.706 6.024 0 40 JKAB CCOC(=O)Cn1c(SCc2ccccc2Cl)nc(-c2ccccc2)c1-c1ccccc1 8857061 ZPMOGRJJUYOLCI-UHFFFAOYSA-N 463.002 6.726 0 40 JKAB CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)[C@H](C)Oc2ccccc2)cc1 8877761 KVQQIYLBWONLFQ-FNZWTVRRSA-N 475.585 5.239 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 8900237 RVVKAHIQMCRRFC-JXMROGBWSA-N 493.325 6.778 0 40 JKAB C[C@@H](NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F)c1ccccc1 8926507 ZRCDCKCSEOJNMB-JLZZUVOBSA-N 483.321 6.341 0 40 JKAB Cc1ccc(C)c(CSc2nc(-c3ccccc3C)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116420 PBQSXHRLJIXRAG-UHFFFAOYSA-N 469.610 6.253 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9295368 BMPOQFYZKXMUDR-DHIUTWEWSA-N 492.004 5.217 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1OCC 9295675 PUSWNRDGPZTPAS-WQRHYEAKSA-N 496.810 6.136 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccncc2)cc1 9296267 ZVMLDPVOOQABIR-UHFFFAOYSA-N 483.519 5.641 0 40 JKAB COc1ccc(OC)c([C@@H](C)NC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c1 9337397 ULXSRSZBSBLMFN-QGZVFWFLSA-N 459.571 5.284 0 40 JKAB Cc1nn2cc(-c3ccc(I)cc3)cc2c2c(C)n(C3CCCCC3)c(C)c12 9345043 ZDBOTSWWLAJSIF-UHFFFAOYSA-N 483.397 6.991 0 40 JKAB Cc1ccc2c(CC(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)coc2c1C 9409392 IGDXHCYHDZFTLK-UHFFFAOYSA-N 473.598 5.496 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cc(C)ccc2OC32CCN(Cc3ccccc3)CC2)c1 9498808 PXCQRVNRJXGYLM-MHZLTWQESA-N 453.586 5.539 0 40 JKAB CCCCC1CCC(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(C)cc2C)CC1 9661262 QSASCRQLSSBYOJ-UHFFFAOYSA-N 485.636 5.862 0 40 JKAB Cc1cc(C)nc(O[C@@H](C(=O)O)C(OCc2ccccc2)(c2ccccc2)c2ccccc2)n1 9678562 YDEWEXVHUVHARJ-VWLOTQADSA-N 454.526 5.086 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3cccc(Br)c3)o2)c1C 9728583 CHZBCFVIUIKRCB-ZDUSSCGKSA-N 464.385 5.100 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccc(Cl)cc1 9856033 OWWKKZCIULHJAF-UHFFFAOYSA-N 488.971 5.486 0 40 JKAB CCOc1cccc2c1Oc1nc(-c3ccc(OC)cc3)nc(SCC(=O)N3CCCCC3)c1C2 9859541 DYZODOYYAOQFIO-UHFFFAOYSA-N 491.613 5.352 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccsc1 12483253 OTNMKIVKCUZJAY-AREMUKBSSA-N 481.061 6.163 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)C(F)(F)F)s1 12492296 KWKRKLFPERENCI-HXUWFJFHSA-N 452.542 5.180 0 40 JKAB COc1cc([C@H]2NC[C@@H](c3ccc(Cl)cc3Cl)c3c2[nH]c2ccccc32)ccc1OCC(C)C 12529255 FXJIUWCWFITSLG-KDYSTLNUSA-N 495.450 7.343 0 40 JKAB Brc1ccc(OCCSc2nc(C3CCCCC3)n(-c3ccccc3)n2)cc1 12532851 KRDABAXANBWXOU-UHFFFAOYSA-N 458.425 6.249 0 40 JKAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 12568270 BGZZMFHEHXGLNM-UHFFFAOYSA-N 490.579 5.339 0 40 JKAB Cc1nc(N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)sc1C(=O)O 12576300 CPHYKHVTMGKAGT-FJZFZJBXSA-N 465.525 6.229 0 40 JKAB NC(=O)c1ccc(CSCC(=O)N(Cc2ccc(F)cc2)C23CC4CC(CC(C4)C2)C3)cc1 12576661 WXXWSASSWNLVGS-UHFFFAOYSA-N 466.622 5.155 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1-c1c[nH]c2ccccc12 12590544 LWNXZIVJDDKNPF-UHFFFAOYSA-N 481.625 6.258 0 40 JKAB CSc1ccc(CN(C)C(=O)c2cc(Cl)cc(Cl)c2I)cc1 12634871 WRUITHMLGGMCEZ-UHFFFAOYSA-N 466.171 5.592 0 40 JKAB Cc1cccc(-n2c(S[C@H](C)C(=O)c3cc(C)ccc3C)nnc2-c2c[nH]c3ccccc23)c1 12679827 GOCTYDUTHITMPT-HXUWFJFHSA-N 466.610 6.704 0 40 JKAB Cc1cc(C(=O)COc2c(Cl)cc(C(=O)O)cc2Cl)c(C)n1Cc1ccc2c(c1)OCO2 12785622 ODGWHHBHKBFGFH-UHFFFAOYSA-N 476.312 5.149 0 40 JKAB COc1ccc(-c2nnc([C@H](C)Sc3nnc(Nc4cccc(Cl)c4C)s3)o2)cc1 12822314 UNNNDCURZJARDE-LBPRGKRZSA-N 459.984 6.155 0 40 JKAB Cc1sc2ncn(Cc3cc(=O)oc4cc(Br)ccc34)c(=O)c2c1-c1ccccc1 13001770 GQWMWYXZVGQHIR-UHFFFAOYSA-N 479.355 5.351 0 40 JKAB O=C(COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)Nc1ccccc1Cc1ccccc1 13016740 WLOMLQMEOVFCJM-NOTZXAQLSA-N 481.683 5.762 0 40 JKAB CCCc1noc([C@@H](C)Sc2nnc(-c3ccc(OC)c(OC)c3)n2C2CCCCC2)n1 13022782 QWJRBCRNLFPHGD-OAHLLOKOSA-N 457.600 5.656 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)N3CCN(c4ccccc4)CC3)cc12 13096723 MFKLSCCRSZFOCT-UHFFFAOYSA-N 485.440 5.724 0 40 JKAB Cc1cccc(-c2nn(CN3CCC[C@@H](c4nc5ccccc5s4)C3)c(=S)n2-c2ccccc2)c1 13097662 CEJGBOBXDJUQOX-JOCHJYFZSA-N 497.693 6.826 0 40 JKAB COc1ccc(Cl)cc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 13498391 SRHHOEIPTCQZKE-RUZDIDTESA-N 483.033 5.786 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(N(CC)S(=O)(=O)c3ccccc3)cc2)cc1 13585041 CIIJDEXMSGRLSJ-UHFFFAOYSA-N 466.603 5.262 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1 13628839 XTVVQDIZMZMHBC-UHFFFAOYSA-N 489.641 6.152 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccc(C)cc1 13804180 MVAOOUHTWYRIRW-UHFFFAOYSA-N 488.457 6.042 0 40 JKAB Cc1cc(C)nc(O[C@@H](C(=O)O)C(SCc2ccccc2)(c2ccccc2)c2ccccc2)n1 13940004 KQAAWCWFVLUBPF-VWLOTQADSA-N 470.594 5.803 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(NCc2ccc(F)cc2)s1 14141426 CPIBEPKMGSECAL-ZDUSSCGKSA-N 473.624 5.211 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1 14274013 GYIXCPOTPWXGCT-NTEUORMPSA-N 485.565 5.529 0 40 JKAB COc1c(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)cc2ccccc2c1Br 14278239 UCIBGGIOJKHMSJ-UHFFFAOYSA-N 474.314 6.066 0 40 JKAB CCCC(=O)N1c2ccccc2[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C 14607266 BQLHZAUSXFWMBE-HFZDXXHNSA-N 462.615 5.857 0 40 JKAB CCOc1ccc(-c2nc(COC(=O)Cc3csc(-c4ccccn4)n3)cs2)cc1OC 14672345 IGXOGHZVYUOEBA-UHFFFAOYSA-N 467.572 5.022 0 40 JKAB Cc1cc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(C(C)(C)C)cc2)c2cccs2)ccc1F 15781057 MCWBWSAABNDJCD-QFIPXVFZSA-N 459.608 5.438 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)O1 17086216 CZVYWXFGODQITQ-GZTJUZNOSA-N 458.695 5.716 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2c(C)cc(C)cc2C)N(C)S(=O)(=O)c2ccccc2)cc1 19936227 RDQUCBWNLKUBDR-DEOSSOPVSA-N 466.603 5.011 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)N[C@H](C)c1ccc(Cl)cc1 20022366 SNEFQGXVUPXMGS-MRXNPFEDSA-N 493.412 5.359 0 40 JKAB CCOC(=O)c1ccc(NC(=O)N[C@@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1 20168953 XSOYJRRBPPZEQX-NRFANRHFSA-N 476.920 5.478 0 40 JKAB Cc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CC[C@@H](C)C4)c3ccccc3n2)c1 20417545 DMCOWLRQANPEBV-LJQANCHMSA-N 498.648 7.214 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)Nc3ccccc3)cc2c1 20448256 PSOOFXPXRXMZHJ-UHFFFAOYSA-N 466.584 5.296 0 40 JKAB O=S(=O)(c1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1)N1CCc2ccccc21 20533720 QQNGGXSJEJZUJD-UHFFFAOYSA-N 478.426 5.554 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccc(C)cc3)CC2)N=C1c1ccc(OC)cc1 20578402 RBHUWPYISHISHS-UHFFFAOYSA-N 450.608 5.372 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 22308161 OVNSYYZKRGSEFU-GOSISDBHSA-N 491.440 5.683 0 40 JKAB Cc1ccc(NC(=S)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)c1 22532468 YDYGAGKOBDCDAM-UHFFFAOYSA-N 451.586 5.686 0 40 JKAB CCc1ccc(OCc2nnc(SCc3nc(CC(C)C)no3)n2Cc2ccccc2)cc1 25063528 LRKNSMPMVRICBJ-UHFFFAOYSA-N 463.607 5.342 0 40 JKAB CCOc1ccc([C@H](NC(=O)c2sc(NC(=O)c3ccco3)cc2C)C(C)C)cc1OCC 26079336 CGLKGOSZHINYPT-JOCHJYFZSA-N 470.591 5.826 0 40 JKAB COc1cccc(NC(=O)c2c(-c3ccc(C)c(C)c3)c3c4n(c(-c5ccccc5)cn24)CCCC3)c1 27299827 LNZGWPSMZHSGRA-UHFFFAOYSA-N 489.619 7.289 0 40 JKAB CCN(CC)[C@H](CNC(=O)c1nc(SC)ncc1Br)c1ccc(C(C)(C)C)cc1 28290885 AISQWNULFQMEBI-GOSISDBHSA-N 479.488 5.071 0 40 JKAB O=C(NCCc1ccccc1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 32636384 PGODUNWZIOBWAS-SGWCAAJKSA-N 496.994 6.262 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c2c1 32985783 QYEPJMLGRJWBLR-UHFFFAOYSA-N 494.469 6.115 0 40 JKAB CCOc1cc(COc2ccccc2/C=C2/SC(=S)N=C2O)ccc1OCc1ccccc1 33438569 FVRDROILOQEBHD-BUVRLJJBSA-N 477.607 6.572 0 40 JKAB CC(=O)O[C@H]1CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C 34124040 NXKDUDYUASKXAY-CSVRJXMTSA-N 470.782 8.820 0 40 JKAB biogenic,in-vitro O=C(C[C@@H]1CO[C@@H](c2ccc(Br)cc2)N1Cc1ccccc1)NCc1ccccc1 34132201 ALNKTXSULPGNPM-NOZRDPDXSA-N 465.391 5.055 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccc(Br)cc1 34933248 DMQZSVWAVXRYCX-UHFFFAOYSA-N 455.695 5.155 0 40 JKAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)C(c1ccccc1)c1ccccc1 35327563 GFBFNSTZXUICSG-VWLOTQADSA-N 498.966 5.986 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)cc1 35352167 GFVALXUGKSJUAZ-RUZDIDTESA-N 491.613 5.397 0 40 JKAB CCOc1ccccc1NC1=NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)S1 35645280 BVGKNAXPSTUAJL-HZHRSRAPSA-N 464.974 6.400 0 40 JKAB COc1ccc(C2=NN3[C@H](c4ccc(C(C)(C)C)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 36352139 ZDNWXLCQPHHJFG-RSXGOPAZSA-N 491.429 6.998 0 40 JKAB O[C@@H](COCCOc1ccc(F)cc1)CN1CCC(C(c2ccccc2)c2ccccc2)CC1 41690346 GOHWEGNDJHIWMJ-HHHXNRCGSA-N 463.593 5.126 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3cccs3)cc2)cc1F 44167312 XBUMMJFSODTKMS-UHFFFAOYSA-N 480.590 5.042 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 44886375 SDIKOTKRMGXVNW-NDEPHWFRSA-N 480.608 7.186 0 40 JKAB CCCCOc1ccc2oc(C)c(C(=O)Nc3c(C(=O)c4ccc(C)cc4)oc4ccccc34)c2c1 46086123 NIAABINKFOYKIT-UHFFFAOYSA-N 481.548 7.458 0 40 JKAB CC(=O)C1=NN(c2ccccc2C)[C@]2(CCC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1 59120699 UKTNXOXIVKEMIT-GDLZYMKVSA-N 482.653 6.933 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc5nsnc5c4)c3)nc2c1 59294398 ZBUBJSPIKHGDHA-UHFFFAOYSA-N 494.001 5.842 0 40 JKAB Cc1ccc2cccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)c2n1 59294532 CRAWXPSILKPZIJ-UHFFFAOYSA-N 456.354 6.237 0 40 JKAB C[C@H]1C[C@@H](N(C(=O)NC2CCCCC2)c2ccccc2)c2ccccc2N1C(=O)NC1CCCCC1 59428185 GHMONFXFIDPMBK-RBISFHTESA-N 488.676 6.918 0 40 JKAB CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cccc(C(F)(F)F)c2)=N1 62750977 FWUNBWYYNMHFJS-UHFFFAOYSA-N 470.904 5.115 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1)[C@H](c1ccccc1)C1CCCC1 67192439 FOYRQNVOORUIOC-AJQTZOPKSA-N 459.633 7.728 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nccn2-c2ccc(C(=O)NCc3cccs3)cc2)c(C)c1 67206588 HEQITCZNBDBLDH-UHFFFAOYSA-N 475.639 5.764 0 40 JKAB CCN(Cc1ccccc1)C(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1 67207455 LHBCKXXCWIRYQV-UHFFFAOYSA-N 465.351 5.016 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccsc3c(=O)n2CCc2ccc(Cl)cc2)cc1 71327651 PDFWLTAVIJMLKJ-UHFFFAOYSA-N 469.075 6.944 0 40 JKAB Clc1cc(Br)ccc1-c1nc2cc(-c3ccccc3)cc(Br)c2o1 73638121 HANFJHGSUPASSJ-UHFFFAOYSA-N 463.556 7.340 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc2ncccc2c1)CC(=O)O3 79190060 ANCJBVFGWXAAGZ-ZXYVZMDFSA-N 499.563 5.863 0 40 JKAB CCCCOc1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)cc1 96347428 TUYAFDYRUKATBT-UHFFFAOYSA-N 466.541 5.129 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C[C@@H]4C[C@H]3c3ccccc3)cc2)cc1 101464128 KYYXOERTNPUFPG-AOBQDHBNSA-N 450.538 5.177 0 40 JKAB O=C1[C@H]2CCC[C@H]1CC(C(=O)N(C[C@@H]1CCCO1)c1nc(-c3ccc(Cl)cc3Cl)cs1)C2 102316885 KKJDGWQFKWRFNC-MPGHIAIKSA-N 493.456 6.024 0 40 JKAB Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1 102646642 JCNPESVRUGUEAH-KMNZNMOSSA-N 450.538 5.177 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 102734045 QUZFCEYKBMIPLK-YPAWHYETSA-N 487.770 6.006 0 40 JKAB COc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(Cl)c1OC(F)F 103556538 QDTOEILCXFZPRY-UHFFFAOYSA-N 498.950 5.182 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl)c(C)c1 104241661 UCLGFUBTHKBLNU-UIHHKEIPSA-N 492.013 5.404 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N12 106536112 SYPXQUYAKSOJLY-LCQQBMRFSA-N 496.994 5.601 0 40 JKAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 222850379 GAVTVUCSNPZFRR-WOJBJXKFSA-N 460.372 5.624 0 40 JKAB Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 223012983 MDWDOCXELNWVJU-MRXNPFEDSA-N 499.866 5.974 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1C(C)C 223274842 JTJQAVHQCXWORH-QFIPXVFZSA-N 494.657 5.508 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 223361952 ROJJNFGYCZECAM-HSZRJFAPSA-N 475.098 5.912 0 40 JKAB CC(C)OCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223363533 MJPUIAVQCPUYLK-MUUNZHRXSA-N 493.047 5.584 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 223427950 HWVNUSBUJQJZFZ-SHQCIBLASA-N 472.629 5.237 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 223446533 QSHRWGQWTSUVLF-QFIPXVFZSA-N 456.602 5.224 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1)S(C)(=O)=O 223457559 GGKUMCKSNYLOLD-QFIPXVFZSA-N 492.685 6.058 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1cccnc1 223473421 NWZGRKULSIWIJE-RRPNLBNLSA-N 461.594 5.593 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1 223512572 IJASWERAGNDJNG-JWQCQUIFSA-N 456.571 5.308 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1 223596741 BDAYLTIXLMPNGD-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 223731141 WMQRMKXDEYKMMS-DEOSSOPVSA-N 487.402 5.451 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(OC)c2)cc1 223771378 ZEKIVKKBJDAAEE-RPBOFIJWSA-N 456.571 5.067 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)ccc1Cl 223820581 WDCLAQNLVMPJGW-KRWDZBQOSA-N 463.405 5.157 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 223853824 VZLTUPTUINUDHQ-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB Cc1cccc(OCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1C 223930784 OEHHZSXKKJHGMB-MHZLTWQESA-N 495.044 5.540 0 40 JKAB COc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1COc1ccc(-c2ccccc2)cc1 224224209 UMDBZVWIOPTQPA-HSZRJFAPSA-N 465.593 6.692 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224259105 KGZQXEKMXSNZCA-MHZLTWQESA-N 488.697 5.950 0 40 JKAB O=C(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)Nc1ccc(Cl)c(C(F)(F)F)c1 224270377 ZWMIDXDPIATVGS-UHFFFAOYSA-N 476.890 5.119 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1C 224281377 VIXCIRCDIGJQCG-DQEYMECFSA-N 469.566 5.834 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 224551690 FHHCTTBIEXUBJT-JOCHJYFZSA-N 463.043 5.164 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2OC)o1 224589855 OOAMBCFSJGAXMF-DQEYMECFSA-N 485.565 5.314 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc2ccccc2c1 224688170 ILZQCLAKPXBAER-UHFFFAOYSA-N 458.583 5.277 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224697104 VQOPZTMSCOUJRU-SFHVURJKSA-N 489.454 5.067 0 40 JKAB COc1cc(NC(=O)CCc2ncc(-c3cccc(Br)c3)o2)c(OC)cc1Cl 224890801 OAIAOZTUERFZEU-UHFFFAOYSA-N 465.731 5.346 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224898502 BLHSMCPNTNHTIJ-IBGZPJMESA-N 475.460 6.019 0 40 JKAB O=C(Nc1ccc(N2CCCC2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224916216 GUDJGBSBJUMELX-HHHXNRCGSA-N 492.044 5.967 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 224941380 RYWKWSWSUSQKQX-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1Cl 224953157 CKONDFSSWQEJKG-DQEYMECFSA-N 475.017 6.020 0 40 JKAB COc1ccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224955887 BPGKXIIXAOSJNO-GOSISDBHSA-N 475.054 5.307 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3C)cc2Cl)CC1 224992876 IHEKAUHFBYQNST-ZEQRLZLVSA-N 466.054 5.487 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSc1ccc(Cl)cc1 225035955 RZPFUHJLHCFIST-DEOSSOPVSA-N 473.082 5.997 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 225097168 RWIMOTIVKDNOCB-XMMPIXPASA-N 457.014 5.284 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1NC(C)=O 225328314 VGBDVZZRQXWPMQ-CLJLJLNGSA-N 484.581 5.486 0 40 JKAB Fc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1 225376305 DRTZNJOXZIEBIU-VSGBNLITSA-N 498.627 6.510 0 40 JKAB Cc1ccc([C@H](NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c2ccccc2)cc1 225583729 JKXSFFDHOYMKHY-AREMUKBSSA-N 450.985 5.905 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 225588527 IWBUIDXISHGVPM-VGSWGCGISA-N 481.489 6.198 0 40 JKAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1)c1ccc(C)cc1 225789653 RMDNKEANYFVKBW-OAQYLSRUSA-N 487.046 5.503 0 40 JKAB CCCOC(=O)c1cccc(Nc2nc3ccccc3nc2Nc2cccc(C(=O)OCCC)c2)c1 226864460 IVFWPQUETZOJOQ-UHFFFAOYSA-N 484.556 6.251 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@H]4C)c(Cl)c3N2)cc1OC 248109707 QHTNLADZSCJLBC-IFIJOSMWSA-N 486.922 5.229 0 40 JKAB CC(C)Cc1nc(COc2cccc(Br)c2)c(C(=O)O)cc1-c1ccccc1F 257313838 UUHLEAKYFRBOPJ-UHFFFAOYSA-N 458.327 6.126 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)c1cc(Cl)ccc1OCc1ccccc1 408585484 FSUHKQMWTDFDLW-UHFFFAOYSA-N 451.147 6.587 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)n1C 408600479 ZOJFJZPQVSXFRL-UHFFFAOYSA-N 465.406 5.555 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc(Br)c(Cl)c1 408644492 GFUDHWDSODCZAH-UHFFFAOYSA-N 495.760 6.113 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1Cl)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408662407 RMINVMFKDXBMNC-CSKPTYFESA-N 454.740 5.438 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(Cl)cccc3Cl)c(C)c2)cc1C 408674957 NLSBZPARWGHBJY-UHFFFAOYSA-N 493.412 5.737 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(C)c3)n2)cc1C 408694726 MEAKUUCUTCMOGQ-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(C)C)cc2)cc1 408700826 MMOQDXSIIXIDMQ-UHFFFAOYSA-N 454.617 5.609 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1Cl 409019468 ZGBOLYVLQKWFHR-XTBHVRTMSA-N 479.385 5.846 0 40 JKAB CCOc1cc(OCC)c(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 409145890 QHQILEVWIRMQTA-IBGZPJMESA-N 498.826 5.707 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1)C2=O 409176933 BMYZYUDNSDXPGG-UHFFFAOYSA-N 467.908 6.087 0 40 JKAB Cc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(C)c(C)c3)s2)c(C)c1 409196322 TUEZELJMJNLLGI-UHFFFAOYSA-N 468.622 7.312 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1OC(C)C 409227030 XBFAKRFQCLTNLN-JAIQZWGSSA-N 490.375 5.164 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409255405 HTUQYHIDGHMWNB-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1Br 409331892 PHQDJFIXABGKRY-ODLFYWEKSA-N 489.391 5.140 0 40 JKAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc2ccccc2c1 409341513 DZZAHJKZYPWODQ-UHFFFAOYSA-N 462.575 5.078 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CSCc3ccc(C)cc3)n2CC)cc1 409359325 ITSLESZPWLCGOD-UHFFFAOYSA-N 456.637 5.169 0 40 JKAB Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 638551 DMVPAZQRBSDNEM-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)n2C)cc1 680514 WJIQQGXLPTVSET-WOJGMQOQSA-N 497.624 5.427 0 40 JKAB CC(=O)Nc1ccc(-c2nc3cc4sc(-c5ccc(NC(C)=O)cc5)nc4cc3s2)cc1 842282 RWBRWGQBDFZBBW-UHFFFAOYSA-N 458.568 6.157 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)N[C@H](C)c3ccccc3)cc2c1 879868 JTVOVOWHPOWTOY-LJQANCHMSA-N 457.599 5.175 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2cccc(Cl)c2)cc1 882757 CGFGUAITXSDOPF-UHFFFAOYSA-N 466.950 5.033 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2Cc2ccccc2)cc1 898620 OUQTWFSPHNGENV-UHFFFAOYSA-N 472.614 5.561 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1OC 1341526 WRWJEWXFCUTWFH-RUZDIDTESA-N 462.546 5.134 0 40 JKAB Cc1ccc(NC(=O)CC(=O)N2N=C(N(c3ccccc3)c3ccccc3)C[C@@H]2c2ccccc2)cc1 1650406 YUXMPAJDTCEKKF-MUUNZHRXSA-N 488.591 6.449 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccc(C)cc2)S1 1750561 SONVNFIBRZVZGA-QHCPKHFHSA-N 453.589 5.110 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)cc1 1785844 DZPIDDCGSSWVTF-UHFFFAOYSA-N 487.987 5.713 0 40 JKAB Cc1cc(OCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc(C)c1Cl 1815334 DMOPQAKZPVLYNR-UHFFFAOYSA-N 481.423 7.236 0 40 JKAB COc1cccc(OC)c1OCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1816313 CRLBTEKNRDZBAF-UHFFFAOYSA-N 450.922 5.203 0 40 JKAB COC(=O)c1ccc(COc2ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)coc3c2)cc1 1915147 BZLMQZXCNDGXNV-UHFFFAOYSA-N 478.500 6.618 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 2060719 ALYBIDKSEXOGRP-ZRDDSIGQSA-N 499.191 5.897 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)cc1 2120834 HIZZFOJPXBOVLA-UHFFFAOYSA-N 495.557 5.205 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 2232756 JRLKUGIFQFQFJB-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB CCCCCCNC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 2303286 XAXSRSJREDTTKQ-UHFFFAOYSA-N 466.383 5.229 0 40 JKAB Cc1ccc(C)c(-n2c(Sc3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)nnc2C2CC2)c1 2323252 JWHKOFIVHORPIP-UHFFFAOYSA-N 499.039 7.075 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)cc1 2343105 CBNWWPWJSAVAOL-LJQANCHMSA-N 472.614 6.187 0 40 JKAB CSc1nc(SCc2ccc(OC(C)C)cc2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2400018 WUILDMWKBJHMMN-UHFFFAOYSA-N 495.739 7.653 0 40 JKAB CCn1cc(-c2cc(C(F)(F)F)n(-c3nc(-c4cccc(OC)c4)cc(C(F)(F)F)n3)n2)c(C)n1 2803262 VDFWDUSMVILBAY-UHFFFAOYSA-N 496.415 5.567 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)cc4C)cc3N2)cc1OC 3012148 BZPLHFVXDYWKRO-DYESRHJHSA-N 474.483 5.430 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)N[C@@H](C)c3ccccc3)cc12 3246204 ZTEWIQAXSGWPKB-AWEZNQCLSA-N 453.951 5.083 0 40 JKAB C[C@@H](OC(=O)c1cc(-c2ccco2)nc2ccccc12)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 3268769 YNVUWYYBWNCDBZ-CYBMUJFWSA-N 488.849 6.351 0 40 JKAB COc1ccc(-c2nnc(SCCOc3cccc(Br)c3)n2CC(C)C)cc1 3293481 HEXGBSINOYCLLQ-UHFFFAOYSA-N 462.413 5.543 0 40 JKAB CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)s2)cc1 3325372 XVIWSMDBNBSTGX-UHFFFAOYSA-N 450.585 6.118 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc2ccccc2c1=O 3345472 YVZZRNSDNDZZCV-UHFFFAOYSA-N 493.588 6.217 0 40 JKAB CC(C)CCCCCn1c(SCc2cnc(-c3ccccc3)s2)nc2ccccc2c1=O 3350135 ZLMITTIXBZIMHM-UHFFFAOYSA-N 463.672 7.029 0 40 JKAB CCc1cccc2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc(-c3ccccc3)nc12 6860547 LUPSWORMFKWBIP-UHFFFAOYSA-N 467.516 6.609 0 40 JKAB COc1ccc(-n2nnc3c(sc4nc5c(c(-c6ccc(Cl)cc6)c43)CCCC5)c2=O)cc1 8386933 RYMXRVMPIANGQF-UHFFFAOYSA-N 474.973 5.598 0 40 JKAB CC(C)(C)c1ccc(OCCn2cc(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)cc1 8407498 HYDMUPFJVUSKPA-IMRQLAEWSA-N 493.632 5.788 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2)c(Br)c1 8589878 IDOGNUFNTKAGAK-UHFFFAOYSA-N 452.308 5.287 0 40 JKAB COc1cc2nc(SCC(=O)Nc3cccc(C)c3)n3nc(-c4ccccc4)nc3c2cc1OC 8595853 VYYLHSCHBDGELD-UHFFFAOYSA-N 485.569 5.001 0 40 JKAB CC(C)(C)[C@@H](/C=C/c1ccc(Cl)cc1Cl)NC(=O)[C@H](NC=O)c1ccc(Cl)cc1 8751005 QLMCTVQWWGCICM-DGDLXGGDSA-N 453.797 5.678 0 40 JKAB Clc1ccc(CSc2nnc(COc3cccc4ccccc34)n2-c2ccccc2)cc1 8763245 OIRBXXMMUXMHME-UHFFFAOYSA-N 457.986 6.945 0 40 JKAB Cc1cccc(OCc2c(C(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)oc3ccccc23)c1 8818926 IVHNJQMARFYDPF-UHFFFAOYSA-N 488.996 7.273 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 8835708 JERZGWGRCKUDGQ-UHFFFAOYSA-N 490.412 6.509 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)ccc1OCC(C)C 8845986 UNONVTIPZSALLK-RUZDIDTESA-N 470.525 5.290 0 40 JKAB CCOc1ccc2nc(NC(=O)Cc3csc(SCC(=O)Nc4ccc(C)cc4)n3)sc2c1 8853013 NCGRLWWSBBURFG-UHFFFAOYSA-N 498.655 5.372 0 40 JKAB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc3ccccc3c2)c2cc(Cl)ccc21 8922578 KUIDKOALOAROMI-MUUNZHRXSA-N 455.941 5.809 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@](O)([C@H](C)C(=O)c3ccccc3)c3cc(Br)ccc32)c1 8927717 BQGRIEDGHDAOJP-DWXRJYCRSA-N 478.386 5.319 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(NC(=O)c2cccc3ccccc23)cc1 8989999 PIVWYQXWHQGEFF-UHFFFAOYSA-N 483.527 7.153 0 40 JKAB CCOc1cc(-c2ccc(SC)cc2)c/c(=N\c2ccc(OC)c(OC)c2)c2c(C)oc(C)c12 9013189 OXECFKIQFIZWLD-BYNJWEBRSA-N 475.610 7.087 0 40 JKAB CCCNC(=O)[C@H](C)N1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12 9095163 KPXJDTYMIFBMJD-UZTOHYMASA-N 451.570 5.603 0 40 JKAB O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1oc2ccccc2c(=O)c1-c1ccc(Cl)cc1 9129566 VDWPFFKBVUNNNT-UHFFFAOYSA-N 491.950 5.013 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2Cl)cc1 9237991 LHRFLDVODXYKTP-NHCUHLMSSA-N 477.977 5.005 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccc(Cl)cc4Cl)nc3c1[C@H]2c1ccccc1 9280860 PTPWKAGTXVBHDW-FQEVSTJZSA-N 461.308 6.090 0 40 JKAB CSc1nn(-c2ccc(C(=O)O[C@@H](C)C(=O)c3c(C)[nH]c4ccccc34)cc2)c(=S)s1 9283904 MRLYBGINGCJLNC-ZDUSSCGKSA-N 469.613 5.603 0 40 JKAB COc1ccc(Br)cc1-c1nc(CSc2nnc(C)n2-c2ccccc2)cs1 9284500 HJWMFKNDYQDXRM-UHFFFAOYSA-N 473.421 5.763 0 40 JKAB COc1cccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2ccc(Cl)cc2)c1 9307886 QHSCWAJHPCCTHW-UHFFFAOYSA-N 486.822 6.651 0 40 JKAB Nc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)sc2nc3c(c(-c4cccs4)c12)CCCC3 9369282 UNEXRXBNSRQMTN-UHFFFAOYSA-N 474.438 7.045 0 40 JKAB CC[C@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1CCc1ccccc1 9390914 LKCDBNRTYPUXKR-FJDLLSKQSA-N 452.668 5.244 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2cccc(Oc3ccccc3)c2)N1C[C@@H]1CCCO1 9408914 ZQAVNWQPNJZIST-IDISGSTGSA-N 467.525 5.299 0 40 JKAB COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)o2)c1 9413767 KYCJZYIAZCEDEA-UHFFFAOYSA-N 455.264 5.302 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)c1cnc(Cl)c(Cl)c1)Nc1ccccc1Br 9507309 DLEHDUYONIAICF-UHFFFAOYSA-N 483.149 5.025 0 40 JKAB COc1cc(OC)cc(C2=NC3(CCCCCC3)N=C2SCC(=O)Nc2ccccc2)c1 9599258 GUBUVQCFOGRPSR-UHFFFAOYSA-N 451.592 5.327 0 40 JKAB O=C(CSc1nnc(C2CC2)o1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2 9642893 LXFNQKIWYNDVTK-UHFFFAOYSA-N 489.022 5.524 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 9661926 FDKZCEJGFQKEES-UHFFFAOYSA-N 477.630 5.074 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)N[C@H](C)c2cc(F)c(Cl)cc2Cl)cc1 9671413 RLAFACPZBCUFEK-GFCCVEGCSA-N 451.325 5.736 0 40 JKAB CCn1c(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)nnc1-c1ccccc1 9798899 ZDUXHBRSPXIUPN-UHFFFAOYSA-N 492.626 5.123 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C[C@H](C)CC(=O)Nc3ccc(C(C)C)cc3)ccc21 9805887 FYVUNVZGCBVWOU-HXUWFJFHSA-N 455.602 6.931 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)n1-c1ccc(F)cc1)N(C)C 9847274 TXKFNEAXPSAEFA-IBGZPJMESA-N 481.641 5.487 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)[C@@]2(CCC(c3ccccc3)=NN2c2ccccc2)S1 9969674 GEFBYGFYLVKQAL-SANMLTNESA-N 456.571 5.475 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1cnc2ccccc2c1N1CCN(c2ccccc2)CC1 9970986 CVZIKQSYGLGAMU-UHFFFAOYSA-N 463.990 5.048 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)ccc1OC(=O)c1cccs1 10059377 YKVOQGRKQIVXQT-NYHFZMIOSA-N 496.654 6.617 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc(-c3ccccc3F)n2C2CC2)cs1 10219967 PKDBHOISAFZYTM-UHFFFAOYSA-N 465.579 5.853 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1NS(=O)(=O)c1ccccc1 10357392 KOMQDRSBDYNPCI-UHFFFAOYSA-N 472.566 5.627 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 10693381 LVDKFMBBHVZJOZ-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB O=C(c1cccc2ccccc12)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 11914970 FOPFZWKTCKAPCF-OAQYLSRUSA-N 479.985 5.583 0 40 JKAB Cc1cc(=O)c(C(=O)N(CCO)C(C)C)c2n1-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 12025850 RCASFHQVFZLHSE-QFIPXVFZSA-N 489.062 5.093 0 40 JKAB Cc1c(C(=O)Nc2ccccc2C(F)(F)F)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1 12274512 XPGFQCJUXNLYIJ-UHFFFAOYSA-N 497.864 6.308 0 40 JKAB O=C1/C(=C\Nc2cc(Cl)cc(Cl)c2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 12312275 VAHMMLAOQRUNGW-NDENLUEZSA-N 477.269 6.652 0 40 JKAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1cccc(-c2ccccc2)c1 12376981 LUSAINZAURGVBU-UHFFFAOYSA-N 460.530 5.327 0 40 JKAB COc1ccc(C(=O)N(Cc2cccs2)[C@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1OC 12476964 YFUIBZIPCDYYPT-DEOSSOPVSA-N 480.630 5.372 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCC[C@H]2c2cccnc2)cc1OC 12521734 STQJVXZBNVRQPF-CDIAOGBUSA-N 480.568 5.328 0 40 JKAB COc1cccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)c(Cl)c2)c1 12589053 BHIBJTJJLZVUCV-UHFFFAOYSA-N 495.004 5.013 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc2ncccc2c1)N(C(=O)c1ccc(O)cc1)C1CCCCC1 12635994 YTVLMOTWDVQHOT-MHZLTWQESA-N 471.601 5.515 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1 12657766 LLTLABZDQSXVIH-NDEPHWFRSA-N 465.549 6.059 0 40 JKAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)c(C)c2)cc1 12712692 OTIQJKVKFYYAND-LJAQVGFWSA-N 497.643 5.293 0 40 JKAB FC(F)(F)c1cccc(Oc2nc(SCc3ccc(Cl)cc3)nc3c2CCCC3)c1 12957123 FIZNRRFAKKLYMG-UHFFFAOYSA-N 450.913 7.112 0 40 JKAB CC1CCN(C(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C(C)(C)C)C4)CC1 13065340 AEFBHQAIHJXZMO-KRWDZBQOSA-N 457.709 6.070 0 40 JKAB CC[C@H](C)c1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nc3ccc(Cl)cc3c2=O)cc1 13128801 VZXMAYCPLYVLJB-FHWLQOOXSA-N 498.092 6.434 0 40 JKAB Cc1cccc(C)c1OCCOC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 13129170 AOTKLDMDLKHZPW-UHFFFAOYSA-N 465.505 5.493 0 40 JKAB COc1cccc(C(=O)Nc2cccc(OCc3cc(=O)n4nc(C5CCCCC5)sc4n3)c2)c1 13368405 JIIYLIOAYZTKMX-UHFFFAOYSA-N 490.585 5.039 0 40 JKAB COc1ccc(C)cc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(C)o1 13497629 IFTSMBNHASSWAL-VWLOTQADSA-N 466.603 5.342 0 40 JKAB CCCn1c(C)cc(C(=O)Cn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)c1C 13527574 ZMCHIGJAUBQGEL-UHFFFAOYSA-N 470.400 6.633 0 40 JKAB COc1ccc2cc(CN(Cc3cccc(C)c3)C(=O)c3cccc(Cl)c3)c(Cl)nc2c1 13562066 CLDZRVFVADMBGV-UHFFFAOYSA-N 465.380 6.701 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 13842636 PXPQKYLHHWDBNA-UHFFFAOYSA-N 489.439 5.494 0 40 JKAB COc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 14155165 AXJLLZMJJYTTSJ-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 14412723 JNWQIYDUTJUTBP-UHFFFAOYSA-N 452.576 5.226 0 40 JKAB CCCCCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(C)cc(C)cc1C 14414924 JYZKFAARACBDTN-UHFFFAOYSA-N 485.477 5.416 0 40 JKAB COc1ccc([N+](=O)[O-])cc1COC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1 15512969 XQQXSVSFABJXOC-NTCAYCPXSA-N 469.497 5.272 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1ccco1 15947513 ICGYICYANUNUIH-ASSNKEHSSA-N 452.532 5.513 0 40 JKAB CCOc1cc(/C=C(\C#N)C(=O)Nc2c(Cl)cccc2Cl)cc(Br)c1OCC 16439537 DJQLTLNOPALKJA-MDWZMJQESA-N 484.177 6.099 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1-c1ccc(C)cc1 16789388 ZSANXJMFAHOQRB-UHFFFAOYSA-N 486.641 6.065 0 40 JKAB COc1cccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2c[nH]c3ccccc23)c1 16960664 GEBKQFZNQACRDZ-UHFFFAOYSA-N 474.973 6.053 0 40 JKAB COc1ccccc1CNc1nc(Nc2ccc(C)c(C)c2)c2cnn(-c3ccccc3)c2n1 17052989 JXKSOZFWQCBCGX-UHFFFAOYSA-N 450.546 5.797 0 40 JKAB Cc1cccc(NC(=O)COc2cccc3ccc(N4CCC(Cc5ccccc5)CC4)nc23)c1C 17135626 DQKDJRVNHSHBHJ-UHFFFAOYSA-N 479.624 6.328 0 40 JKAB Cc1ccc(F)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 20011450 RMNPTFVXDWTEAH-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB O=C(Nc1ccc(C(=O)c2ccncc2)cc1)c1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1 20436500 CPXCTRJAKGOODE-HXUWFJFHSA-N 468.353 5.437 0 40 JKAB COc1ccc(-c2c(C)oc3c4c(ccc3c2=O)OCN(CCc2cccs2)C4)cc1OC 20650908 CDIHZASFIANATI-UHFFFAOYSA-N 463.555 5.242 0 40 JKAB biogenic Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)COc3ccccc3)cc2s1 20894905 DVHNZTGMWAAWQG-UHFFFAOYSA-N 463.584 5.353 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)cc4C)sc3c2)cc1 20895054 XNGDDRLKNMLYBM-UHFFFAOYSA-N 491.638 6.295 0 40 JKAB CCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c1 21576916 CKCIFVBGXSLMMP-UHFFFAOYSA-N 469.541 5.046 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(Cl)cc1C(F)(F)F 21595235 WVHXVLPSCDCFOQ-DHZHZOJOSA-N 450.869 6.145 0 40 JKAB Cc1oc(-c2ccccc2)nc1CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1 21657952 SNXIBHZXCYGPED-SFHVURJKSA-N 473.554 5.577 0 40 JKAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N[C@@H]3CCSc4ccccc43)nc2n1 21899942 UIQKPPOPANFXCU-HXUWFJFHSA-N 461.616 5.000 0 40 JKAB CCOc1cc(CNCCCN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22074098 HTYNAEAKCRGZOM-UHFFFAOYSA-N 487.855 5.436 0 40 JKAB C[C@@H]1CCCN(Cc2ccc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)cc2)C1 22510406 OGYUDQCRGAMJGB-QGZVFWFLSA-N 451.463 5.889 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccccc1SCc1ccccc1 22528654 USINOWWARVDZJU-UHFFFAOYSA-N 475.595 5.427 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)cc1Cl 22532713 YAVANJGDRZMWQP-UHFFFAOYSA-N 451.935 5.597 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 22713365 VXYLJNWKYMNEMJ-UHFFFAOYSA-N 477.029 7.682 0 40 JKAB CCOc1ccc(-c2csc(SCc3ccc(C(=O)NCc4ccccn4)o3)n2)cc1 23136468 YGNQUMIZKUIWQR-UHFFFAOYSA-N 451.573 5.419 0 40 JKAB Cc1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 27570163 OCXAWMXRADGMQM-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CCCCOc1ccc(C(=O)N2CC(=O)Nc3cc(Cl)ccc3[C@H]2c2ccc(F)cc2)cc1 28048017 DSCHLIUKDPQKHT-RUZDIDTESA-N 466.940 5.842 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 28539304 NUTJDLCRHNFNGY-OAQYLSRUSA-N 457.577 7.730 0 40 JKAB CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@]12C 31495483 KWAMDQVQFVBEAU-HMWIRDDCSA-N 450.575 5.418 0 40 JKAB biogenic,in-vitro CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)cc4)sc3c2)cc1 33000510 HCNCFERUPSRECO-UHFFFAOYSA-N 477.611 5.987 0 40 JKAB O=C(COc1cccc(/C=C2/C(=O)N(c3cccc(Cl)c3)C(=O)N=C2O)c1)Nc1ccc(F)cc1 33364143 QSXWHUDVWHGMQT-CIAFOILYSA-N 493.878 5.003 0 40 JKAB O=C(Nc1cccc(Cl)c1N1CCCCC1)c1ccc(-c2cc3ccccc3oc2=O)cc1 33429660 ARAKSFMPYQUNMI-UHFFFAOYSA-N 458.945 6.356 0 40 JKAB COc1cc(C(=S)N2CCC(C)CC2)c(Br)cc1OCc1ccc(F)cc1 33561188 AZTNNQYIVWDWOC-UHFFFAOYSA-N 452.389 5.583 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccc(F)cc4)cc3)C2=O)o1 33644896 ZQYMPHANYQDHBT-CIAFOILYSA-N 467.474 5.021 0 40 JKAB O=C(CN1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl 33681499 JIJIPXXOLJEYFK-CQLNOVPUSA-N 477.388 5.029 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(Cl)c1 34690432 LTXMCDWFQFCWMK-UHFFFAOYSA-N 493.069 5.436 0 40 JKAB COc1ccccc1Nc1nc(-c2ccccc2)c(CC(=O)Nc2cc3c(cc2Cl)OCO3)s1 40058946 NLQLONDFMAETPL-UHFFFAOYSA-N 493.972 6.126 0 40 JKAB Cc1cc2nc(COc3ccc(Cl)cc3NC(=O)C(c3ccccc3)c3ccccc3)cc(=O)n2o1 41078246 VVKPXOJAIIJYER-UHFFFAOYSA-N 499.954 5.599 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(C)cc2)cc1 44086470 SMUWKZIEVZNBSK-UHFFFAOYSA-N 463.990 6.241 0 40 JKAB COc1ccc(Br)cc1-c1nc(CSc2nc(O)cc(-c3ccccc3)n2)c(C)o1 45924866 AOGPZUQLMLNGQU-UHFFFAOYSA-N 484.375 5.876 0 40 JKAB Cc1ccc(C(=O)NC[C@H](C)Oc2cccc(CN3CCN(c4cccc(Cl)c4)CC3)c2)s1 55326962 DEMTTYVENDMJLX-IBGZPJMESA-N 484.065 5.229 0 40 JKAB Cc1cc(CN2CCN(c3nc(CSc4ccccc4)nc4sc5c(c34)CCC5)CC2)on1 57286228 XQVZUWDERJVLGE-UHFFFAOYSA-N 477.659 5.091 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)c3)nn12 57316979 NMODTJBOLVQVFT-UHFFFAOYSA-N 484.368 6.234 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@H](c2nc(Nc3ccc(Cl)cc3)cc(-c3ccncc3)n2)C1 57774969 XFYVOZYYFZNITO-KRWDZBQOSA-N 451.958 5.660 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nc(CC(=O)O)cs2)ccc1OCc1c(Cl)cccc1Cl 62714845 SJHYJWCGTCULGI-SOFGYWHQSA-N 493.368 5.317 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)c4[nH]nc(-c5ccccc5)c4[C@H]3c3ccc(O)c(OC)c3)c2c1 66088095 OPUKJXAQKUXZPR-MUUNZHRXSA-N 494.551 5.069 0 40 JKAB Cc1c(Cl)cccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)Nc1ccccn1 67295133 ZIFVOUSTZCWYMX-ROMGYVFFSA-N 468.738 6.037 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1 67689782 HCSRMJJCTFSCFW-UHFFFAOYSA-N 494.400 5.683 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2c(C)cccc2CC)cc1 71328041 MXYSQKTZROHHMZ-UHFFFAOYSA-N 451.636 6.046 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2cccnc2N(C(=O)OC(C)(C)C)C2CCC2)cc1 72215512 RHYOZXSCGYUMGQ-QFIPXVFZSA-N 471.623 5.210 0 40 JKAB CCOC(=O)C[C@@H](NC(=O)CSc1nc2ccc(OCC)cc2s1)c1ccccc1Cl 95471391 BLJBYQJXRYGUHU-GOSISDBHSA-N 479.023 5.251 0 40 JKAB Cc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)c4ccccc4)[C@H](c4ccccc4)C3=C(O)C2)cc1 100425892 NZYDDPIATHLTOE-HVIPQOSHSA-N 484.599 7.859 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 101008397 IGBUIWKTBCWPFT-XAYULXIRSA-N 471.923 5.779 0 40 JKAB CC1(C)CC2=Nc3nn(-c4ccccc4)c(O)c3[C@H](c3ccc(C(F)(F)F)cc3)C2=C(O)C1 102678403 WPWVBWOGSHDDGV-LJQANCHMSA-N 453.464 6.447 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1c(Cl)cccc1Cl 102706952 MSBVFUXMYIKKSU-CUYJMHBOSA-N 489.358 6.198 0 40 JKAB COc1ccc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 102727106 XQOMMHZCPXMMNP-RJGXRXQPSA-N 499.350 5.062 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@@H]1c1ccccc1Cl 102926966 LZJMULGTACTGFT-JRPXNJEYSA-N 499.054 8.208 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(Cl)c3N3CCCCC3)o2)cc1Cl 108010465 ZLPXKSMIJNGYDG-UHFFFAOYSA-N 488.440 6.679 0 40 JKAB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)C(C)C)C2=O)cc1OC 110708168 WWVGIWSEJLQEDU-LSSXRZCCSA-N 479.664 5.745 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1Cc1ccc(F)cc1Cl 215142418 ULQVVGOZFQGGAA-SSDVNMTOSA-N 471.912 6.434 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 222503490 VOTKJUMTIYBCQF-JPYJTQIMSA-N 477.070 5.553 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)cc1 222535653 VPOCUFFCPGRNRQ-QGZVFWFLSA-N 451.950 6.426 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 222848654 QSDJNXRFXVJIRZ-KRWDZBQOSA-N 465.421 5.484 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 222851730 WTUWSKHCPAAWMH-SFHVURJKSA-N 459.030 5.348 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 223090302 PIJSJZGFOBXBKS-CVEARBPZSA-N 485.452 5.698 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223174599 KAHXDPOTYGXJBU-HXUWFJFHSA-N 457.058 5.904 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc2c(c1)CCC2 223182816 FVARTQTWFMJROC-INIZCTEOSA-N 454.979 5.121 0 40 JKAB CC(C)CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223208383 XNTIXMPFNVLLDP-HHHXNRCGSA-N 460.593 5.171 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 223226094 YGFSNPZDGZWZJX-QFIPXVFZSA-N 461.071 5.604 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC(C)(C)C)cc1OCC 223261515 LHYXOWXXIRISQJ-XMMPIXPASA-N 482.665 5.447 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1C(C)C 223295880 SULPAVHSACZRQF-NRFANRHFSA-N 494.657 5.752 0 40 JKAB O=C(NCc1ccc(Cl)cc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223352328 DMYGQGKCRJAQGU-LJAQVGFWSA-N 483.011 5.969 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 223357919 IWFWNULUKHIGBL-JOCHJYFZSA-N 459.030 5.564 0 40 JKAB CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223363457 GJHXHYLFSFNRCN-MHZLTWQESA-N 479.020 5.195 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1C 223480590 ORVGHCKJFLBPLT-LEAFIULHSA-N 486.656 5.545 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223692815 AHHYDKSSXVWIKL-DWACAAAGSA-N 490.619 5.322 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2)o1 223783622 MZUWDDJMNRVOFO-DQEYMECFSA-N 485.565 5.314 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCC3)c2C)cc1 223793928 HCKODKXEIAVOGF-IZZNHLLZSA-N 460.647 6.191 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1Br 223875330 RAPCHCVNMYYXJN-KRWDZBQOSA-N 493.417 5.034 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c1 223907101 COHUJBKLCPDUFD-IZZNHLLZSA-N 469.614 5.124 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 223997491 BAQHPCMCIAJXMB-VWLOTQADSA-N 494.657 5.392 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224059860 AKUNOVQWCRYVQL-SANMLTNESA-N 450.667 5.683 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)ccc1C 224099545 RONWFSAFXKZOTE-HHHXNRCGSA-N 472.629 5.157 0 40 JKAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224176276 ZGMKENAWFYBGSH-INIZCTEOSA-N 499.445 5.004 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)COc2ccc3ccccc3c2Br)cc1 224257235 WJMJUFSHMUSCDJ-UHFFFAOYSA-N 456.380 5.474 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1cccc(C)c1 224389453 WCDOZRJVXFOADS-UHFFFAOYSA-N 463.883 6.897 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 224559595 HAGZLHFIULMMHG-HHHXNRCGSA-N 464.650 5.617 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1ccccc1C(C)C 224566053 UJKKQJHEIUGFFX-UHFFFAOYSA-N 458.385 7.347 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccccc1OC 224577725 MOUJAKXXUIFWNV-UHFFFAOYSA-N 479.882 6.597 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccc2ccccc2c1 224645008 IRSOKAJHHWGNFK-UHFFFAOYSA-N 484.571 5.919 0 40 JKAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccc(OC)cc2)cc1 224756373 XWCCUQADWVTESC-UIOOFZCWSA-N 470.598 5.881 0 40 JKAB Cc1ccc(CN(C(=O)CCSc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224822875 FLBHQHCEUPTIMA-NDEPHWFRSA-N 488.697 5.950 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)c1 224833250 JESHWEGHGNOUTC-FTJBHMTQSA-N 470.598 5.375 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)c1 224836042 KMYPDIAZXMUICL-BJKOFHAPSA-N 450.608 5.275 0 40 JKAB CCOc1ccc(-c2cnc(CCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)o2)cc1 224862671 CKGGTZUGLYDRES-UHFFFAOYSA-N 474.944 6.196 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1ccco1 224863357 CRVBMPLYWLORDM-BJKOFHAPSA-N 479.005 5.677 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225008217 HUADSYRHFQIZAA-IRXDYDNUSA-N 467.462 5.559 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 225008498 LJBBBVZOTSDYOA-UHFFFAOYSA-N 469.629 5.230 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 225175458 BPUQHWCSKHROJL-HOTGVXAUSA-N 485.452 5.698 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)c1C 225266826 SZZVXKVZULINTC-UHFFFAOYSA-N 452.576 5.281 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 225415441 ZLEROUSZAMNCHE-OALUTQOASA-N 477.070 5.553 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 225572757 YTUKDATWMODZHT-HHHXNRCGSA-N 474.670 5.231 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)c1 225644380 PWABKIBYKKDANK-VSGBNLITSA-N 495.652 5.490 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225659363 LVVYDUILQOKZAQ-PGRDOPGGSA-N 462.993 5.197 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225744525 FFOHAZQVQKBYGL-UQBPGWFLSA-N 491.503 6.772 0 40 JKAB COc1ccc(C2(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)CCCC2)cc1OC 225854624 JDAGAPUQJDFAIE-UHFFFAOYSA-N 458.933 6.132 0 40 JKAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCNc3ccccc3)CCOCC2)c1 257264874 LWIKKJUSQUOFAE-UHFFFAOYSA-N 462.565 5.069 0 40 JKAB COc1ccc([C@@H]2CCCN2c2ncc(C(=O)O)c(COc3cc(C)c(Cl)c(C)c3)n2)cc1 257342272 ZNWLEXQEZVNZES-QFIPXVFZSA-N 467.953 5.374 0 40 JKAB Cc1ccc(CNC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 408545139 PVDBLFDSSCZXKY-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB COc1ccccc1NC(=O)c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 408551088 AYVUDEMOPQPXCO-UHFFFAOYSA-N 456.336 5.606 0 40 JKAB COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Br)c1OC(C)C 408556665 LBIORIRZFBRXFA-IBGZPJMESA-N 456.789 5.677 0 40 JKAB Clc1cc(NCc2ccc(OCc3ccccc3Cl)c(Cl)c2)ccc1Br 408557474 NURZBOWDGCPICL-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cccc(OC(C)C)c3)ccc2Cl)c1 408616598 HFDCTUSDIMNPQU-UHFFFAOYSA-N 472.994 5.797 0 40 JKAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)CC1=O 408639882 HKNUSVGJWOLEFG-NRFANRHFSA-N 472.585 6.301 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1C 408647093 RVJWEBPIEBKXNH-LBPRGKRZSA-N 475.166 5.322 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(OC)c1 408670316 ZHZJGKOUSSEWQW-LJFZDNNRSA-N 497.588 5.117 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1c(C)cccc1C(C)C 408677694 QTHOAPKAFHFFEK-UHFFFAOYSA-N 487.021 5.899 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(Br)cc2)cc1 408696382 AQXKMFBMEXEJDE-UHFFFAOYSA-N 483.369 6.411 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2cccc(Cl)c2)cc1C 408697132 HTSOFRTZZJUFLL-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nn2-c2ccc(F)cc2)cc1 408697649 KLMBMQJDOQANEF-UHFFFAOYSA-N 493.380 6.520 0 40 JKAB CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)c2ccccc12 408811625 LRUARVSOPWDNOI-NENZRGSBSA-N 471.646 7.293 0 40 JKAB Brc1ccc(CNC(Nc2ccccc2)=C(c2ccccc2)c2ccccc2)cc1 408822096 FGMUFHNJOPVMBY-UHFFFAOYSA-N 455.399 7.068 0 40 JKAB CC(C)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 408894546 RDCMHCAOIZVKPK-UHFFFAOYSA-N 493.467 5.535 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1 409001838 LBIQKFAHTPSPTC-BSPLKQFDSA-N 458.602 5.894 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)cc1 409003923 MHPACMNSUOBWKW-UHFFFAOYSA-N 455.407 5.264 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409010806 LNSKOVBVKNBHQI-PVGUKEHMSA-N 480.413 6.806 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 409096351 JUURVAKHIFNTMR-UHFFFAOYSA-N 483.424 6.204 0 40 JKAB COc1ccc(NCc2cc(I)c(OCc3cccc(F)c3)c(OC)c2)cc1 409114790 QHUWVOZYHXILIR-UHFFFAOYSA-N 493.316 5.639 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(CCCOc3ccccc3Cl)c3ccccc23)C1=O 409135648 QTJFEYHUIWIASK-JCMHNJIXSA-N 454.979 6.210 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(C)cc1 409141664 BGNUQGGGRPYYPQ-QHCPKHFHSA-N 467.974 6.047 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)c1OCC 409147209 WVRZYYPAGJUTNZ-SFHVURJKSA-N 482.371 5.192 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(Cc2cccc(Br)c2)C1=O 409159345 SZUOMAANJMCCBC-LICLKQGHSA-N 452.757 5.738 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C1=O 409201992 PUKNQLRTGVCPNT-OYADDEIPSA-N 478.570 5.098 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)C1=O 409203198 WNTKKFSRZHYWPA-RGVLZGJSSA-N 494.396 5.952 0 40 JKAB Cc1ccc(N(C)C(=S)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1C 409337768 VFDRUHPGQATGIK-UHFFFAOYSA-N 486.691 7.537 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O)Nc1ccc(F)c(F)c1F 409353956 VIPSGRVGQXLTIP-RQZCQDPDSA-N 492.862 5.692 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2CC)cc1 409354754 ACGHZTYNMZUYSH-UHFFFAOYSA-N 499.851 6.130 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCN1C(=O)CCc1ccccc1Cl 643582219 OTMHWQCBZISBTM-QHCPKHFHSA-N 485.068 5.851 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3ccccc3)Cc3ccccc31)N2CCC(C)C 2037942930 PLSXCPNZHKIKTK-IZLXSDGUSA-N 489.704 5.674 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)o1 907252 FEWFKQCEPNEOBZ-UHFFFAOYSA-N 458.543 5.337 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2c1C 914337 LEZHXHYVLACKJB-UHFFFAOYSA-N 473.019 5.251 0 40 JKAB COc1ccc2cc(CN(Cc3ccccc3OC)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 1222720 CVUQCONDYOJZFE-LJQANCHMSA-N 487.625 5.183 0 40 JKAB Cc1ccccc1-n1c(O)c(C(=O)C[C@@H]2NCCc3ccccc32)c(=O)n(-c2ccccc2C)c1=S 1263608 WEBVAECXIFSVFJ-QFIPXVFZSA-N 497.620 5.140 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 1353895 AQUBBSASJGSCAV-VWLOTQADSA-N 494.638 5.349 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)N1c1ccccc1 1387936 GBJHDVKLBBNWBU-HSZRJFAPSA-N 454.473 5.185 0 40 JKAB COc1ccc([C@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)cc1COc1ccc(F)cc1F 1432875 UERBPBDOHRSURV-GOSISDBHSA-N 464.420 5.100 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCOc1ccc(Br)cc1 1808716 VWYYZIDXTKJBDA-UHFFFAOYSA-N 483.793 6.339 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@H](C)C2 2084789 LMUBCVDFMPFYKI-QWHCGFSZSA-N 470.418 6.151 0 40 JKAB Cc1c(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc2c(-c3ccccc3)cc(=O)oc12 2094828 NUZBEOFUJGSFNZ-NRFANRHFSA-N 465.546 5.613 0 40 JKAB biogenic Cc1cc(C)c(C(=O)c2ccc(C(=O)NCCc3nc(-c4ccccc4)cs3)cc2)c(C)c1 2192122 WYHLWWXSILOGSG-UHFFFAOYSA-N 454.595 5.939 0 40 JKAB COc1ccc(-c2c(OC(=O)COc3ccc(Cl)cc3Cl)ccc3oc(=O)sc23)cc1 2209359 HKYWQZVMHKSDNO-UHFFFAOYSA-N 477.321 5.821 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)Nc5ccccc5)nnc4c23)CO1 2235506 CZOXVOSVWQVUJA-JOCHJYFZSA-N 485.660 5.033 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 2282530 IUQNPMWJRCPPNO-HSZRJFAPSA-N 481.383 5.524 0 40 JKAB CCOc1cc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)ccc1O 2332771 BCANJPWOUZIGGQ-VWLOTQADSA-N 485.536 5.268 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)n(C2CCCCC2)c2nc3ccccc3nc12 2360369 HAOFAWZSSMLBBD-ISLYRVAYSA-N 468.557 5.918 0 40 JKAB CCCCOc1ccc(-n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)cc1 2425625 BUTGFCJHHJXZNP-UHFFFAOYSA-N 451.530 5.587 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)c1 2432580 KTRRAUQIOQIBJZ-LJQANCHMSA-N 452.919 5.360 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2cc(C)ccc2C(C)C)cc1 2441785 CDTNAWQHXCKELC-UHFFFAOYSA-N 456.586 6.363 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC(C)(C)CC4=O)cc1 2502146 JRNVJDJLQRYYDI-UHFFFAOYSA-N 463.555 5.941 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(/C=C/c2oc3ccc(Br)cc3c(=O)c2C)cc1 2640236 OOKLHIPVUPSFNZ-XYOKQWHBSA-N 476.392 5.065 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2c1Cc1cc(Cl)ccc1O2)Nc1ccccc1F 2688015 GTCRRYAMGBXHEV-UHFFFAOYSA-N 477.948 6.363 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)sc2c1CCCCC2 2696233 XXNPATPGWVXCCZ-UHFFFAOYSA-N 494.642 5.429 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3c(oc4ccccc43)c2=O)c1 2715963 ZVJRUCUOCCLNNN-UHFFFAOYSA-N 483.593 6.096 0 40 JKAB CCOC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OCC)c1C 2794951 FFWBTHMASGILNB-UHFFFAOYSA-N 465.527 5.286 0 40 JKAB Cc1sc2ncnc(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2c1-c1ccc(F)cc1 2889083 CKVBHZLSUNGLNY-UHFFFAOYSA-N 473.404 6.439 0 40 JKAB Cc1ccc(N[P@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)cc1 3199066 UGFRQVDWIRCGEZ-MGBGTMOVSA-N 459.465 5.582 0 40 JKAB O=C(c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCCc2ccccc21 3215554 XXMWUMYPOXAHGP-UHFFFAOYSA-N 460.477 5.099 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3229088 NMVLDXDRJVCBFX-UHFFFAOYSA-N 488.956 5.833 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2c[nH]c3ccccc23)c1 3290450 CALYMZBMIZUCRI-UHFFFAOYSA-N 471.561 5.902 0 40 JKAB CCC[C@@H](CNC(=O)CN1C(=O)[C@H](C)N(c2ccc(C)cc2)C1=O)c1ccc(Cl)cc1Cl 3290877 IGKMOEYGMBNQFV-IRXDYDNUSA-N 476.404 5.159 0 40 JKAB COc1ccc(C(C)=O)cc1COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 3319981 MLLOJEBARZYBNT-UHFFFAOYSA-N 490.353 6.233 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1C 3338059 MNBXYEYZTCTBKM-UHFFFAOYSA-N 489.369 6.077 0 40 JKAB O=C(CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)c1ccc2c(c1)OCCO2 3420931 MLBNHZHLWMUKBW-UHFFFAOYSA-N 471.412 5.716 0 40 JKAB COC(=O)c1ccc(CSc2nnc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)s2)cc1 3439774 MUZVPTPLPIJJMF-UHFFFAOYSA-N 488.034 5.721 0 40 JKAB O=S(=O)(c1ccc(F)cc1)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)c1ccccc1 3635114 CVAQXJYDKKISGR-JOCHJYFZSA-N 474.557 5.190 0 40 JKAB CCCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1 3643874 HUCDOEOIDYNQHM-QFIPXVFZSA-N 489.597 6.087 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc(=O)sc3c2)c1C 3653768 MGLNEYSYEIXDIB-UHFFFAOYSA-N 467.568 5.124 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(C(C)C)cc1)N(Cc1ccc2c(c1)OCO2)C3=O 3656100 HXZUMJFZRAHUFR-AREMUKBSSA-N 467.521 5.699 0 40 JKAB CC[C@H](C)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 3663905 IZXIYIIYNFCZNG-SMSORMJASA-N 462.593 7.550 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3nc(SCC(=O)c4ccc(F)cc4)sc3c2)cc1 3669747 BQLUHEKLAFQKJO-UHFFFAOYSA-N 478.614 6.960 0 40 JKAB c1cc2nc(c1)CSCc1cc3c(cc1CSCc1cccc(n1)CSC3)CSC2 5390026 SRDMXKQWAUXTPD-UHFFFAOYSA-N 468.738 6.837 0 40 JKAB Clc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2n2ccnc2)cc1 8411901 TVGYTSZGWIOMFT-DNQXCXABSA-N 467.787 7.050 0 40 JKAB COc1cc(Br)cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c1OC 8427613 SOPJHVSNDODPOQ-JLHYYAGUSA-N 477.358 5.644 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 8582577 JOXMFSLONNSWET-AREMUKBSSA-N 496.615 5.121 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1[C@H]1NC(=O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1 8722166 PUCRWIJBEXLCOR-DEOSSOPVSA-N 490.032 5.308 0 40 JKAB CCOc1ccccc1NC(=O)CNc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 8747537 YKRHJEQLIWOGMW-UHFFFAOYSA-N 457.452 5.407 0 40 JKAB COc1ccccc1C(=O)Nc1c(-c2cc(=O)oc3cc4c(cc23)CCC4)oc2ccccc12 8764514 UCNVNCBNKXSICJ-UHFFFAOYSA-N 451.478 5.956 0 40 JKAB biogenic O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 8781702 PXFCRDTZRDSURN-UHFFFAOYSA-N 498.693 6.621 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cccc2c(Cl)cccc12 8832601 NAPHTXAKOWIHME-UHFFFAOYSA-N 459.933 5.301 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)N1c1ccccc1 8856976 GBJHDVKLBBNWBU-QHCPKHFHSA-N 454.473 5.185 0 40 JKAB O=C(Nc1ccc2ccccc2c1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc(Br)cc1 8861366 OOLKUKBXKKCATF-XNHUNGEHSA-N 497.392 6.568 0 40 JKAB Cc1ccc(NC(=S)NC[C@@]2(C)C[C@H](NC(=S)Nc3ccc(C)cc3C)CC(C)(C)C2)c(C)c1 8892452 ZAWSLYKXQZMWLJ-DFHRPNOPSA-N 496.790 6.778 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 8984459 DYQOTRAMGXIFEI-UHFFFAOYSA-N 487.021 5.103 0 40 JKAB CCc1ccc(CSc2nc(-c3ccc(Cl)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116463 PAHXPHGEPWIHBD-UHFFFAOYSA-N 490.028 6.544 0 40 JKAB COc1cc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccc(C)cc1 9158108 KCVAVKCYMVJRHQ-WYJAOCDSSA-N 454.570 5.220 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)cc1 9175352 FOAHMHWKMPYSPT-OAHLLOKOSA-N 492.988 5.117 0 40 JKAB COc1cccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2nc3ccccc3s2)c1 9250184 ZJTPVTMUDYZMEG-UHFFFAOYSA-N 478.599 5.300 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 9261049 OHKLRDHUGRGFBW-BUESGFEBSA-N 480.369 5.560 0 40 JKAB C[C@H](CNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)c1nc2ccccc2n1C(F)F 9319245 HIPODSFOQHJIHK-SNVBAGLBSA-N 467.847 5.186 0 40 JKAB O=C(Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1)C12CC3CC(CC(C3)C1)C2 9366601 QFPQGKYGUHRURT-UHFFFAOYSA-N 453.555 6.004 0 40 JKAB Brc1ccc2c(c1)[C@@H]1CC(c3cccnc3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 9462169 KJBPIWDCISRJNO-DEOSSOPVSA-N 489.417 5.380 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1nc(-c2ccccc2)cs1 9465169 ZSRHWTCBQHJACA-AWEZNQCLSA-N 465.579 5.662 0 40 JKAB C[C@H]1CC[C@@H]2C[C@H](C)CC[C@H]2N1C(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 9556696 BDLZVHHBUDLPDL-VWFIUDSGSA-N 489.607 6.169 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccc(Br)s1 9616908 YMVNZHWZJUIZKU-UHFFFAOYSA-N 475.368 5.267 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CCC(C)C 9751430 NUWOYLPTZKIASK-UHFFFAOYSA-N 465.575 5.237 0 40 JKAB O=c1c(Cl)c(N2CCC[C@@H](c3nc4ccccc4s3)C2)cnn1-c1ccc(C(F)(F)F)cn1 9789099 AUTMLNKCEJXNCL-CYBMUJFWSA-N 491.926 5.293 0 40 JKAB CCc1ccc2c(c1)[C@@]1(Oc3c(OC)cccc3[C@H]3CC(c4ccc(Cl)cc4)=NN31)C(=O)N2 12130250 SZMKYPJAJBTYGN-ATIYNZHBSA-N 459.933 5.260 0 40 JKAB CCN(C(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(C)cc1)C1CCCCC1 12547019 NAILCEOQBBFEEE-UHFFFAOYSA-N 464.635 5.525 0 40 JKAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N(C)[C@H](C)c4nc5ccccc5s4)o3)cc2C1 12567472 XFRMZNIWXOSWFJ-ZIAGYGMSSA-N 484.672 5.844 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)n1Cc1ccccc1)N(C)C 12600822 VJVASNGYROZINX-QFIPXVFZSA-N 492.649 5.018 0 40 JKAB Cc1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)n1C1CCCCC1 12614117 RXSFDJGVVIAHIE-UHFFFAOYSA-N 455.653 5.200 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)Nc1ccc2c(c1)OCCO2 12620667 MKSAFXYJRMNZSC-SDXDJHTJSA-N 496.519 5.271 0 40 JKAB Fc1ccc(F)c(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)c1 12644279 MNKHBWCOYGSYOW-UHFFFAOYSA-N 459.974 7.148 0 40 JKAB O=C(CSc1ncnc2ccccc12)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 12656019 ZQXJKXIMAVBKKS-MHZLTWQESA-N 474.589 6.253 0 40 JKAB CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1OCc1ccc(F)cc1 13041067 CSISRZQRIQSFFK-UHFFFAOYSA-N 459.521 5.084 0 40 JKAB CCOc1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)ccc1OCC(C)C 13096035 MCMBGMPZCNNOPQ-UXBLZVDNSA-N 474.483 5.372 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3CCN(c4ccccc4)CC3)cc12 13096722 GMRUMKNRKSFOGV-UHFFFAOYSA-N 450.995 5.070 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 13497671 PDNQWXRZSKROKA-XMMPIXPASA-N 466.628 5.388 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccco3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 13499055 ZBAJCPHPBWTDOY-MHZLTWQESA-N 496.615 5.172 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13500119 YTTAORWICQOCOS-RUZDIDTESA-N 476.669 6.004 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2c(C)[nH]c3ccccc23)nc1-c1ccccc1OC 13566998 YRJQJOKQDURDML-UHFFFAOYSA-N 496.592 5.988 0 40 JKAB Nc1ccccc1CNC(=O)/C(=C/c1ccc(Oc2ccc(Cl)cc2)cc1)NC(=O)c1ccccc1 13576882 MALYXBZAYVCQHQ-IMRQLAEWSA-N 497.982 5.802 0 40 JKAB O=C(Nc1ccccc1C(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1Cl 13896532 PKYUOFQGAMZBCL-UHFFFAOYSA-N 477.347 7.290 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(Nc4ccccc4)s3)cc2)cc1 14095286 GKDWYEUWQYHGPS-UHFFFAOYSA-N 491.598 5.273 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)o2)cc1Cl 14276569 WKSHZYKPKRBRNW-NSHDSACASA-N 488.034 5.320 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc(Cl)cc1 14277059 UISAJVHLYMOCBD-UHFFFAOYSA-N 499.467 5.442 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)c1Cl 14278875 CQYFFYKTKHFZJH-UHFFFAOYSA-N 483.804 6.595 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)c3ccc(OCC)c(OCC)c3)c2)c1C 14405426 VENNQSZRCQPVCX-UHFFFAOYSA-N 478.593 5.602 0 40 JKAB Cc1ccc(-c2nc(Cc3c(Cl)cccc3Cl)ncc2-c2nnnn2-c2ccc(F)cc2)cc1 16311045 DYOISQDNHZUAQZ-UHFFFAOYSA-N 491.357 6.131 0 40 JKAB CC(C)(C)c1ccc(OCc2nn(CC(=O)c3ccc(Br)cc3)c(=S)o2)cc1 16768554 MBTYNANENKWVJP-UHFFFAOYSA-N 461.381 5.727 0 40 JKAB CCc1ccc(OCCn2c([C@@H]3CC(=O)N(c4c(C)cccc4C)C3)nc3ccccc32)cc1 16902559 AVHFLPFGDIGGIQ-HSZRJFAPSA-N 453.586 5.815 0 40 JKAB CCCCn1nnc(N(C(=O)c2ccc(C(C)(C)C)cc2)C(=O)c2ccc(C(C)(C)C)cc2)n1 17083838 DBSXTODTMJIRLT-UHFFFAOYSA-N 461.610 5.555 0 40 JKAB CCc1ccc(Nc2nnc(SCC(=O)N3CCC[C@H]3c3cc(OC)ccc3OC)s2)cc1 19012454 AIIWWIIIFWUTEL-FQEVSTJZSA-N 484.647 5.317 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccc(F)cc2)cc1 19931702 NZEMNADOJPWUIK-UHFFFAOYSA-N 478.998 5.460 0 40 JKAB Cc1nc2cc(NC(=O)CSc3nnc(-c4cc5ccccc5o4)n3Cc3ccccc3)ccc2[nH]1 20193790 UPGXIFMTUBQYRE-UHFFFAOYSA-N 494.580 5.655 0 40 JKAB Cc1ccc(CSCCNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 20233572 WLNXSDUFRFZLAF-UHFFFAOYSA-N 496.698 5.363 0 40 JKAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 20459902 IYUJFTUSIWGIOK-NRFANRHFSA-N 493.412 5.899 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccnc2)[C@H]3c2ccc(OCC)cc2)cc1 21487059 IYIGHXPUIHZNBE-NCOICDTESA-N 481.596 6.316 0 40 JKAB Cc1ccc([C@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCC(C)CC2)o1 21659826 HJDBUCVYGQNSGD-IBGZPJMESA-N 459.384 5.608 0 40 JKAB CCOc1ccc(CCNc2ncccc2C(=O)Nc2ccc(Br)cc2)cc1OCC 22072320 HHUOHAJGZUAXMT-UHFFFAOYSA-N 484.394 5.548 0 40 JKAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1cccc(OCc2ccccc2Cl)c1 22258605 BIDJKTDFTZOJKY-UHFFFAOYSA-N 462.977 6.234 0 40 JKAB C[C@@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 22375457 WDDSGYXKPDSWNJ-GFCCVEGCSA-N 481.908 5.194 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1C 22540082 HYVVYYWEQVPGJI-OAQYLSRUSA-N 464.631 5.043 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(CC)cc2)cc1 22562444 JPKMAOGSEIACEZ-UHFFFAOYSA-N 456.369 6.580 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4cccc(OC)c4)c(C)c3-c3cccc(OC)c3)n2)cc1 22740925 JNQFZZSHTXNUNK-UHFFFAOYSA-N 483.593 6.664 0 40 JKAB Cc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 23157023 QZBCRTCEKDULDB-OAQYLSRUSA-N 497.462 5.611 0 40 JKAB CCc1ccccc1Nc1nnc(SCc2cc(=O)n3c(n2)sc2ccccc23)s1 24864591 MDGIBXVWLXYXAR-UHFFFAOYSA-N 451.602 5.359 0 40 JKAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(C(C)C)cc3)cc2)c1C 28232737 MJPNGBJGVNWKSR-UHFFFAOYSA-N 471.579 5.013 0 40 JKAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 30752979 XLOONERMDIASJR-SANMLTNESA-N 490.581 5.445 0 40 JKAB COc1ccc(-c2nc3c(s2)CN([C@@H](C(=O)O)c2c[nH]c4cc(Br)ccc24)CC3)cc1 31813439 KHYBTHOYKGDTCE-OAQYLSRUSA-N 498.402 5.247 0 40 JKAB O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCCC1)c1cc(-c2ccc(Br)cc2)on1 32622347 WXXJHIHBENPRMY-FQEVSTJZSA-N 474.786 5.324 0 40 JKAB C[C@H](Sc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)c1nc(C(C)(C)C)no1 32754515 BFXZHZAIZIKXHP-ZDUSSCGKSA-N 452.605 5.858 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cccc(I)c2)cc1OCc1ccccc1 33635258 XCDIGNQRTAEHNA-UHFFFAOYSA-N 493.728 5.785 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 33795227 BJMIVBDYKWOJOC-JTQLQIEISA-N 490.243 6.212 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O)Nc1ccc(F)cc1F 33850895 ZQHBWEWXFRYVEV-SSDVNMTOSA-N 498.482 5.358 0 40 JKAB O=C(Cn1nc(-c2ccc(Cl)cc2)c(Cl)c1-c1ccc(Cl)cc1)Nc1ccccc1 36611560 AUQUSQDABPUVHG-UHFFFAOYSA-N 456.760 6.816 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](c1ccccc1)c1ccccc1C 38755776 DNXXAYLMYAWWCV-HHHXNRCGSA-N 476.642 5.388 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3cn(CCCOc4ccccc4)c4ccccc34)NC2=S)cc1C 39556714 QIMXSNNSPBSHNH-ITYLOYPMSA-N 481.621 5.989 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccc(Cl)cc2)cc1 44792868 CYWFZMAKULZKPX-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)s3)c2)cc1 44847561 ZRRCDSDDEKBTKN-UHFFFAOYSA-N 478.433 5.840 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 44948263 GCXQWQASYZBLKH-MHZLTWQESA-N 494.657 5.487 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2c(sc3ncccc32)c1=O 48988260 UCBGNPZZNZUMKX-UHFFFAOYSA-N 473.023 5.499 0 40 JKAB Cc1cccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1C 57486955 RJMGMBSNNQLCQW-UHFFFAOYSA-N 456.424 5.359 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641717 CGIVCAUWNWZGMU-HHHXNRCGSA-N 484.648 5.790 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2C)cc1F 67217196 GDBMGKKIKDCDKM-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(C)cc4Cl)nccn3n2)cc1 67290383 ZOJMHJDUDWUMTR-UHFFFAOYSA-N 452.967 5.488 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3cc(F)ccc3Cl)nc3ccsc3c2=O)ccc1F 67673720 RAJIJGLUOURQPM-UHFFFAOYSA-N 477.945 5.418 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3ccsc3c2=O)c1 67689943 YHKSAKJOWNOYEH-UHFFFAOYSA-N 489.981 5.038 0 40 JKAB CN1C(=O)[C@@H](NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)N=C(c2ccccc2)c2ccccc21 95929354 NANPQCUTGWHXJS-OAQYLSRUSA-N 486.881 5.320 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@H]12 100521587 JWEWJDLUSNLIEH-BAVAKQCBSA-N 475.588 6.101 0 40 JKAB O=C1C[C@H](c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1c1ccc(Br)cc1 100901808 BAQGTJHIRBYWSF-OAQYLSRUSA-N 459.343 5.499 0 40 JKAB CC[C@H](C)NC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 101999817 DXNDXOMPUMQFGM-TVYUQYBPSA-N 479.728 5.488 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1cccnc1 102134257 QZJIDEFRERTWOZ-ZGXJCFJZSA-N 465.615 7.220 0 40 JKAB COC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 102186809 RCNNOBSFNMPDLB-FVCZOJIISA-N 469.603 5.493 0 40 JKAB COC(=O)c1ccc([C@H]2C3=C(O)C[C@@H](c4cc(OC)ccc4OC)CC3=Nc3onc(C)c32)cc1 102722417 CKQBUWPVXAEVOD-BXKMTCNYSA-N 474.513 5.395 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1Cl 105017982 QKGCYYMJFUJWMZ-STZFKDTASA-N 471.022 5.708 0 40 JKAB COc1ccc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 108926921 NSICIQCKDUFAIT-KKUMJFAQSA-N 483.417 5.568 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1Cc1ccccc1Cl 214114891 CMEOLLOVJHPIHB-LPYMAVHISA-N 453.922 6.295 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1F 214636742 YWFGXIWWXXWNRG-MFKUBSTISA-N 477.557 6.348 0 40 JKAB O=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1Cc1ccc(I)cc1 215203296 WGEQPKWLNLGDPG-OQLLNIDSSA-N 455.704 5.181 0 40 JKAB COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)c1 215703128 NWLUWJXRNRUYQM-QNGOZBTKSA-N 456.420 5.003 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 222609187 DCXKABKDYQPMGD-OAQYLSRUSA-N 468.997 5.183 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222900440 YDBJSGUOJMAQOJ-HNNXBMFYSA-N 485.452 5.698 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)ccc1Cl 222973361 VJDIQDVMHAKMNP-OAHLLOKOSA-N 485.839 5.666 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1C1CCCCC1 223114383 QCGGBMVHPHMIOM-XZOQPEGZSA-N 482.447 6.409 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1C[C@@H]1CCCO1 223323960 GFSSWMPECPMHKF-ITEAAPOESA-N 474.413 5.800 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C(=O)CCc2ccccc2)cc1 223356905 PAKBFENONJNPIF-WJOKGBTCSA-N 492.619 5.714 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 223361418 JWMSUXGVIWTTRT-HXUWFJFHSA-N 467.462 5.808 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223421739 NEYWKEFXMXLKMO-LJAQVGFWSA-N 483.011 5.969 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c2ccccc2F)cc1 223591662 CVQOBXRYNZDMID-UHFFFAOYSA-N 488.540 5.868 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C 223709914 LQEPCXBTYWTWBZ-ATIYNZHBSA-N 476.592 5.068 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(OC)c2)cc1 223771433 ZEKIVKKBJDAAEE-LOSJGSFVSA-N 456.571 5.067 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 223785308 LQOZYZDOPYMFOG-FQEVSTJZSA-N 450.604 5.015 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 223796089 FMLRFJIPMZEICT-QHCPKHFHSA-N 461.071 5.605 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1C 223927608 FXSPYIKQGWFKHW-SFHVURJKSA-N 461.433 5.629 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1 224144122 WOYOHHICCVECMR-GDLZYMKVSA-N 486.656 5.664 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1COc1ccc(-c2ccccc2)cc1 224217940 SHDFYLSXUCXRHL-UHFFFAOYSA-N 477.482 7.212 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(OC)cc1 224311323 HFEOPVHQMGGVBS-RUZDIDTESA-N 487.040 5.374 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)c1 224313548 DUNSZFYZHBOGEJ-SXOMAYOGSA-N 452.627 6.283 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 224323150 RZOVCVIYRCQIIC-XMMPIXPASA-N 471.041 5.708 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(CSc4ccccc4)c3)ccc2s1 224332284 VEAQCUHVEGTJSF-UHFFFAOYSA-N 463.580 6.241 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224394596 IZMJBHPPNAINLI-SFHVURJKSA-N 492.230 5.623 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Br)c2)cc1 224407964 QLFSXTZMAKBUOD-PKTZIBPZSA-N 493.405 5.951 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cccc(OC)c3)o2)cc1 224545693 RTDKJFXNHLDIMB-CLJLJLNGSA-N 471.582 5.926 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 224556959 QILUJDWWFIMLHX-QHCPKHFHSA-N 461.071 5.710 0 40 JKAB Cc1c(Cl)cccc1N(Cc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1)S(C)(=O)=O 224775192 VBWZWKXDTSJVNA-UHFFFAOYSA-N 465.059 5.559 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 224868264 KIOGBVUPFRPZBN-UHFFFAOYSA-N 498.910 5.381 0 40 JKAB C[C@@H](CNC(=O)c1ccc(CN(c2c(Cl)cccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 224929936 TWWGWPSRGRJJSM-KRWDZBQOSA-N 491.440 5.493 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 225150040 WPNGKGLDHJRSAP-QFIPXVFZSA-N 477.432 5.629 0 40 JKAB CCOc1ccc(Nc2cc(C)nc(NC(=S)NC(c3ccccc3)c3ccccc3)n2)cc1 225201207 XBRIRLOBCWHOPC-UHFFFAOYSA-N 469.614 6.003 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1 225201339 OAYAFAOCMIJKOQ-SFHVURJKSA-N 477.468 5.016 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 225514486 NPZCMUINONDCEA-MHZLTWQESA-N 490.619 5.378 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCC(C)CC4)cc3)CCCC2)cc1 225532011 CSOBTABUUDWNFJ-UHFFFAOYSA-N 450.623 5.647 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1F)Nc1ccccc1 225533329 NIOXWVLMBDKDGF-FTJBHMTQSA-N 485.588 5.013 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225933740 BSKVAQXYECDNHR-QZTJIDSGSA-N 473.090 5.089 0 40 JKAB Cc1nc(-c2cccc(NC(=O)c3ccc4c(c3)CCCN4C(=O)c3ccc(F)cc3)c2)cs1 226091944 NAIRLIAIDZOROW-UHFFFAOYSA-N 471.557 6.103 0 40 JKAB CCOC(=O)/C=C/c1cc(I)c(OCc2cccc3ccccc23)c(OC)c1 226337782 IUPKDKURKBJSCD-VAWYXSNFSA-N 488.321 5.608 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3ccnc(-c4scnc4C)c3)o2)c1 257223957 DZRJZXZQHQJBFR-HSZRJFAPSA-N 474.586 5.468 0 40 JKAB CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(CCCc2ccccc2)CC1 257225285 FFOVIRGMCGTDLY-UHFFFAOYSA-N 470.657 5.829 0 40 JKAB COCCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@H]2[C@@H](NCc3ccc(F)cc3)CCC[C@H]21 257278819 ODUBMSKOWWTWFW-TWZJLLKVSA-N 459.005 5.159 0 40 JKAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc(-c5ccccc5F)no4)C3)o2)cc1 257283114 OWUVUHSPMQHXMJ-SFHVURJKSA-N 461.493 5.088 0 40 JKAB CC[C@@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(C)cc(C)c1)S(C)(=O)=O 260813146 PWIIGQRDGRWEFN-GOTSBHOMSA-N 472.651 5.047 0 40 JKAB C[C@H](C(=O)Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408547657 KSGPUPLTEURWRM-FZSXIQSRSA-N 487.065 5.673 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2C)cc1C 408548732 UDDAYBFVCRJMSH-UHFFFAOYSA-N 496.938 6.337 0 40 JKAB CCCOc1ccc(/C=C/C(=O)Nc2cccc(I)c2)cc1OCC 408566666 IINBMYOTEVLAPC-PKNBQFBNSA-N 451.304 5.131 0 40 JKAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1OCC 408585089 CKKXHFIDTPXHRX-UHFFFAOYSA-N 466.865 5.127 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCc1ccccc1Cl 408610226 OJAHPHXTKNEVGT-UHFFFAOYSA-N 490.781 6.391 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)Cc2ccccc2)cc1 408624970 UZBXOSDHZOZBTQ-UHFFFAOYSA-N 480.630 5.347 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 408629588 DWPOVMFQOHOEEU-UHFFFAOYSA-N 480.586 5.029 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)ccc1OCc1c(C)cc(C)cc1C 408631791 LNRZHWAOFWLUCQ-XKZIYDEJSA-N 468.575 5.753 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)O[C@@H](C)C(=O)c4ccccc4)CC3=O)cc2)cc1C 408637948 OFIOGRCNWMCLGH-UNMCSNQZSA-N 457.526 5.263 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(C(=O)Nc5ccccc5)c4)c3)C(=O)[C@@H]2C1 408677840 FFGWYPMFBTUUQA-JWQCQUIFSA-N 479.536 5.037 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(Cl)cc2)c1 408696846 FGTLSFHDQYMFEI-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB CCc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(CC)C(=O)[C@@]2(CC)C(c2ccccc2)=C1c1ccccc1 408720740 XTOXATQOHXDWDS-ZSRGRNNSSA-N 489.615 6.355 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)cc3s2)c1 408749530 HJSPOAVQVZAKTO-MSOLQXFVSA-N 497.642 5.473 0 40 JKAB COc1cc(Cl)c(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1OC 408802784 HHWRMPLMVKPCCH-SNDVWAGDSA-N 472.030 6.411 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccccc1Cl 408912268 PQXJCYCXBXGURY-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB CCOC(=O)N[C@H](CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)c1ccccc1 408979084 LDUGWVBBGPDEFJ-JOCHJYFZSA-N 459.571 6.088 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4F)c(Cl)c3)N(C)C2=S)cc1 409048980 PPCXJWUIKVSODY-HAHDFKILSA-N 496.991 6.061 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1cc(Br)ccc1OCc1ccc(F)cc1 409098564 PGYVRXLKRHVDBS-GRSHGNNSSA-N 492.266 6.679 0 40 JKAB Cc1ccc(C)c(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)c1 409116546 JHDWIFGBRRMDHS-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)cc(Br)c1OCc1cccc(Cl)c1 409122533 ZGRIRIDDIAJUHU-UHFFFAOYSA-N 474.826 7.255 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 409128776 SLRPMKWXWZCGOI-UHFFFAOYSA-N 471.022 5.607 0 40 JKAB CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3C)c3ccc(Br)cc23)C1=O 409135677 ZPCWPHQKIRVTQF-MTJSOVHGSA-N 485.403 5.847 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(C)C)S(=O)(=O)c1ccc(C)cc1 409148865 SWLUVUDXUFOZGC-UHFFFAOYSA-N 466.603 5.269 0 40 JKAB O=C1S/C(=C/c2cc(Cl)cc(I)c2O)C(=O)N1c1ccc(Cl)cc1 409190959 CTGYCDJDRNWRRH-AWNIVKPZSA-N 492.121 5.545 0 40 JKAB COc1cccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc(Cl)cc3Cl)C(=O)O2)c1 409192872 FMJYKKBBMPPAFG-NDENLUEZSA-N 468.292 5.566 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O 409213564 UJYRNKWVNVJUNP-LPYMAVHISA-N 482.989 5.723 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1cccc(C)c1 409221521 RLVWWJWTZHAQGE-BUVRLJJBSA-N 456.542 5.374 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O)c1ccccc1 409226757 WMDKUVOHMHHBMM-AFUMVMLFSA-N 486.980 6.262 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@@H](c4ccccc4)[C@@H]3C2=O)c(C)c1 409337264 ZBGZAYGCODWEAW-SCXJKOOSSA-N 499.566 5.978 0 40 JKAB O=C1C[C@@H]2CCN(C(=O)Nc3cccc(Cl)c3)C[C@@H]2CCOc2ccc(-c3cccnc3)cc2N1 1534646542 NDKSZUQBQLEHFU-FPOVZHCZSA-N 490.991 5.683 0 40 JKAB Cc1nc(C[C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)cc(-c2cnc3ccc(Cl)cn23)n1 2037845952 OJVLEYJKECFQFD-QGZVFWFLSA-N 455.990 5.333 0 40 JKAB CC1(C)Oc2ccc(Cc3ccccc3)cc2[C@H]2O[C@@H](COc3ccc(Cl)cc3)[C@@H](C(=O)O)C[C@@H]21 2037872713 BGNYNLLGEKQKLQ-LTMODKEVSA-N 492.999 6.328 0 40 JKAB O=C(c1ccc(Br)cc1)[C@@H](Cn1cncn1)[C@@H](Sc1ccccc1)c1ccccc1 630094 CVCNPMAJRAVWTC-VWNXMTODSA-N 478.415 6.073 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 681703 FAYFAXDFMPVUCZ-IRLDBZIGSA-N 494.521 5.657 0 40 JKAB O=C(c1cc2cc(Br)ccc2oc1=O)N1CCS[C@@H]1c1ccc(Br)cc1 713690 PQAXYGYYHQKLPA-GOSISDBHSA-N 495.192 5.206 0 40 JKAB Cc1ccc(NC(=S)N(CCc2cccc(C)c2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 891493 SLVOTPADQQUCME-UHFFFAOYSA-N 499.636 5.358 0 40 JKAB O=C(N1CCCN(C(=O)N(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)c1ccccc1 950247 QLGYIMUQOFSLMZ-UHFFFAOYSA-N 490.607 6.911 0 40 JKAB CC[C@@H](OC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1)C(=O)c1ccccc1 1268899 YITZVRYWNWSJET-OAQYLSRUSA-N 492.325 5.068 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(CCc1ccccc1)C(=O)Cc1cccs1 1331773 XUJBJERCBZOLCT-MUUNZHRXSA-N 468.622 5.420 0 40 JKAB CCc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2cccc(F)c2)cc1 1333076 XRFDCYVCJLJRNT-RUZDIDTESA-N 472.495 5.344 0 40 JKAB O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)Cc1cccs1)c1ccccc1Cl 1333701 RLBKWEKVVLJGBM-QFIPXVFZSA-N 459.036 5.839 0 40 JKAB Cc1cc(C)cc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)c1 1336180 ZTJYMHVCIPRLEB-SANMLTNESA-N 461.631 5.526 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=O)c2ccc(Cl)cc2)cc1 1366704 UEKJJLVSSPCNMZ-UHFFFAOYSA-N 462.933 5.041 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375393 JFIVZEYASSDMNC-HHHXNRCGSA-N 496.615 5.121 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1 1447755 ZWUKKOGKSQUUMF-UHFFFAOYSA-N 464.525 5.827 0 40 JKAB CCOc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 1467214 WMHCKDHAFAZPGI-SANMLTNESA-N 481.556 5.183 0 40 JKAB CCCCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C)c2C)C3=O)cc1 1783362 LTHUHHFCXBVHSL-UHFFFAOYSA-N 484.552 5.242 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 1861243 PLDAOHFXOCQKJF-RMKNXTFCSA-N 489.811 7.584 0 40 JKAB CCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1OC 1875125 HNJSVQSHBUTOJV-QJOMJCCJSA-N 477.630 5.241 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1cc(Cl)ccc1Cl 2067263 HXYFLSLUDGXNRA-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)sc2c1CCCCC2 2081379 YVBKNXOSCYBWBH-UHFFFAOYSA-N 488.609 6.953 0 40 JKAB CCCC(=O)Oc1c(Cl)cc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc1OCC 2081753 KLJWSAIMBPJJDM-KGENOOAVSA-N 463.917 5.942 0 40 JKAB CCCCCCc1c(C)c2ccc(OCC(=O)c3c(C)n(C)c4ccc(OC)cc34)c(C)c2oc1=O 2149266 WTZLLVIHGMOOBE-UHFFFAOYSA-N 489.612 6.603 0 40 JKAB biogenic CCOc1ccc2nc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)sc2c1 2171405 AJZZMTXTVUEZFW-UHFFFAOYSA-N 462.141 6.109 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2C)C2=NC(c3ccc(C)cc3)=C[C@@H](c3ccc(C)cc3)N12 2181146 IOUBSZSDBPDZPI-SANMLTNESA-N 464.569 5.762 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 2215174 YFCQFSQSASQVHD-UHFFFAOYSA-N 468.941 5.370 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCc4c(Cl)cccc4Cl)c23)CO1 2215894 DDDYFCUKLRZBDH-HXUWFJFHSA-N 471.500 7.254 0 40 JKAB Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C 2312721 YYXQDASXSZSEFL-UHFFFAOYSA-N 464.566 5.565 0 40 JKAB COc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)N2NC(SC)=NC2=N3)c1 2336534 DMGGZIZKUHBTLL-LOSJGSFVSA-N 468.582 5.499 0 40 JKAB CCCCCOC(=O)CSc1nnc2c3c4c(sc3nc(SCCC)n12)COC(C)(C)C4 2366283 QUSOFLTYGUWAOE-UHFFFAOYSA-N 494.708 5.518 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2)N2N=CNC2=N3)cc1 2380306 HEWGTDMLVKUYJA-RPWUZVMVSA-N 458.974 5.866 0 40 JKAB COC(=O)c1ccc(Oc2c(C)oc3cc(OCc4cccc(Cl)c4)ccc3c2=O)cc1 2407583 MDIQNZUCFBCDMM-UHFFFAOYSA-N 450.874 5.913 0 40 JKAB biogenic O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2cccc(Cl)c2)N1c1nccs1 2409566 ZMISFZDBYANMEA-INIZCTEOSA-N 473.735 5.415 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1Cc1ccco1 2415674 AOLGUZGDFYCIGR-LJQANCHMSA-N 470.706 5.547 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccccc3F)sc2c1 2432721 KZJOYLSKYIHPTO-OAQYLSRUSA-N 458.470 5.300 0 40 JKAB CCCN(CC(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 2647163 HPDCKWAQIFJLSR-UHFFFAOYSA-N 490.547 5.012 0 40 JKAB Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)C[C@@H]2C)c1 2714287 HFWVDWFFXBJZFE-DEOSSOPVSA-N 473.624 6.419 0 40 JKAB C[C@@H]1CN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)C[C@@H](C)O1 2714501 HNMRMARKQQNNSH-IAGOWNOFSA-N 463.379 5.464 0 40 JKAB Brc1ccc(-n2cc(-c3ccccc3)c3c(NCCC4=CCCCC4)ncnc32)cc1 2715042 PSYYHHLTAWGIJK-UHFFFAOYSA-N 473.418 7.152 0 40 JKAB COC(=O)c1sc2ncn3nc(-c4ccc(COc5cccc(Cl)c5)cc4)nc3c2c1C 2805021 SVJWKDRRNDWEPT-UHFFFAOYSA-N 464.934 5.333 0 40 JKAB CCc1ccc(OCCCC(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)cc1 2889800 NZSSTUIVFPKAPI-UHFFFAOYSA-N 457.979 6.215 0 40 JKAB Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2Br)cc1 3100304 XWSRCUXWWYQZAB-UHFFFAOYSA-N 475.346 5.448 0 40 JKAB CN(C)S(=O)(=O)c1cccc(C(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)c1 3231131 XSQILHGUVBVLFQ-UHFFFAOYSA-N 478.517 5.399 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)/C=C/c3ccc(OC(F)F)c(OC)c3)cc2)cc1 3266820 SQGJELJGRJRGJW-LNKIKWGQSA-N 468.456 5.209 0 40 JKAB COC(=O)c1cc(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)cc(C(=O)OC)c1 3308519 CTNFMXOBCMMJMI-UHFFFAOYSA-N 481.570 5.824 0 40 JKAB Cc1cc(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c(C)n1Cc1ccccc1Cl 3308688 UZRALDCQOMAFGN-UHFFFAOYSA-N 474.775 6.318 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1-c1ccccc1)C(=O)Nc1ccc(F)c(F)c1F 3477804 NBLOXUYEJLLWNL-ZDUSSCGKSA-N 472.467 5.610 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(Oc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1 3515727 WNAGYBFIBKZGNK-UHFFFAOYSA-N 461.521 6.658 0 40 JKAB aggregator CC(=O)O[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]2CC(=O)O)C(=O)C1 5104275 GFTWFYLFSOGAEP-KZXYFOJMSA-N 476.698 6.673 0 40 JKAB COc1cc2cc(CN(Cc3cccs3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1OC 6283130 LNUURKSMFUZXKX-KRWDZBQOSA-N 493.654 5.245 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C(=O)c2ccc(Br)cc2)cc1 8426740 AGJRTPDYGOZTKU-XUZZJYLKSA-N 481.777 6.163 0 40 JKAB COc1ccc(C2=NN(c3cccc(C(F)(F)F)c3)[C@@H](c3ccc(Br)cc3)C2)cc1 8427357 XFECELHTDUBAAM-JOCHJYFZSA-N 475.308 6.832 0 40 JKAB CCc1nnc(N[C@@H](c2ccc(OC)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)s1 8453398 IFDCXWPLTGEYGY-HSZRJFAPSA-N 481.514 6.571 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2)o1 8687048 HUFWVRPOOHGZAY-NDEPHWFRSA-N 469.585 5.835 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N(Cc1ccco1)C1=CCCCC1 8706942 JXMHNSZNCBLIQZ-UHFFFAOYSA-N 460.559 5.699 0 40 JKAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)c(OC)cc1Cl 8810309 QPVRNKWWZGKGHZ-UHFFFAOYSA-N 499.347 5.203 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1cccc2c(Cl)cccc12 8833141 GFQNTPPJZXOOHC-UHFFFAOYSA-N 475.932 6.567 0 40 JKAB O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(-c2ccccc2)cc1 8894870 KIAHGGGIJUIYKA-UHFFFAOYSA-N 483.984 5.868 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccccc1C(=O)c1ccccc1 8900974 MYFHLIZXWSQIBX-UHFFFAOYSA-N 460.584 5.303 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 8902020 CQGQGFGTFLAASQ-UHFFFAOYSA-N 477.630 5.026 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3c(C)c(C)c(C)c(C)c3C)c3cc(Cl)ccc32)cc1 8922896 SDEYMSUKGQJOOB-LJAQVGFWSA-N 476.016 6.198 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2cccc(Br)c2)o1)c1ccc2c(c1)CCCC2 8966403 FLBQNVWYLYCPJM-AWEZNQCLSA-N 472.408 5.347 0 40 JKAB O=c1nc(SCc2ccccc2)[nH]c2sc3c(c12)C[C@H](c1ccccc1)S[C@@H]3c1ccccc1 9042974 RLGMUXKQZXRUKZ-ISKFKSNPSA-N 498.698 7.397 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(OCCC(C)C)c2)c1 9161301 NCNFXQDJKLATNR-AREMUKBSSA-N 468.553 5.980 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)ccc1OCCC(C)C 9161352 ORGSHFPPXGGGBO-MHZLTWQESA-N 498.579 6.070 0 40 JKAB CCOCc1c(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)oc2ccccc12 9168923 OVHXPMAELJWYFJ-UHFFFAOYSA-N 468.859 5.352 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)c1 9238126 OKFZMDLDWUHQIW-FCHUYYIVSA-N 476.005 5.613 0 40 JKAB Fc1cc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2N=CNC2=N3)ccc1Cl 9293268 HTJPYLQFLGXRFZ-YADHBBJMSA-N 466.303 5.332 0 40 JKAB CCOc1ccc(N[C@H](CC(=O)c2ccccc2)C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1 9371686 SCMXHXGVSIDNDP-RUZDIDTESA-N 459.542 5.182 0 40 JKAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCc2cccc(C)c2)cc1 9382888 PLWUCWKWQUOXJB-UHFFFAOYSA-N 474.611 5.301 0 40 JKAB S=C(Nc1ccc(I)cc1)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1 9391115 CKEMGKQUOXFGMV-IBGZPJMESA-N 493.801 5.548 0 40 JKAB COc1ccc(OC)c([C@@H]2c3cccn3CCN2C(=S)Nc2ccc(Br)cc2)c1 9391158 MILPTXGFIPVQIU-OAQYLSRUSA-N 472.408 5.070 0 40 JKAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccccc1OCc1ccc(Cl)cc1Cl 9439746 HEOIMTZLKLZWOJ-UHFFFAOYSA-N 457.357 5.558 0 40 JKAB COc1cccc(CC2(Cc3cccc(OC)c3)C(=O)N(Cc3ccccn3)C(=O)c3ccccc32)c1 9493472 LKYPHBJSPZGWAF-UHFFFAOYSA-N 492.575 5.005 0 40 JKAB CCN(CC)c1cc(C)nc(Nc2ccc(NS(=O)(=O)c3cc(C(C)(C)C)ccc3OC)cc2)n1 9572559 RQWSRHIMWQWJPB-UHFFFAOYSA-N 497.665 5.482 0 40 JKAB Brc1cc2c(cc1[C@@H]1Oc3ccccc3[C@@H]3CC(c4cccs4)=NN31)OCO2 9593085 MPUBZHQSLQNURA-KKSFZXQISA-N 455.333 5.482 0 40 JKAB Cc1nc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C(C)(C)C)C4)cs1 9614283 CWKKERYAOZEOIR-INIZCTEOSA-N 481.712 6.655 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9816770 RCAXVJRMQABRIF-SFHVURJKSA-N 471.966 5.007 0 40 JKAB O=C(CSc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)Nc1cccc(C(F)(F)F)c1 9851128 BSQAKUOTUYYSQD-UHFFFAOYSA-N 496.518 6.108 0 40 JKAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(CC)cc3)c(=O)c3cc(Cl)ccc32)cc1 9856148 UZCBGLYIMZXRID-UHFFFAOYSA-N 488.971 5.486 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)c3)nc2c1 9892087 QUIOSZIUOLDGII-UHFFFAOYSA-N 484.408 6.854 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@@H](C)C(=O)Nc3ccccc3F)n2)cc1 9908113 CFJNRTSNMMDBST-SFHVURJKSA-N 471.540 5.554 0 40 JKAB COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1OC 10059206 NDMAYWCHGPOJRQ-GDLZYMKVSA-N 473.569 5.009 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)c4cccs4)c2)N3)C1 10059384 FDDMYCXDQSQZME-VFNWGFHPSA-N 466.628 6.609 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)COc4ccc(Cl)c(C)c4)ccc3o2)cc(OC)c1OC 10120278 MAQKUPTZKMIDOP-UHFFFAOYSA-N 482.920 5.500 0 40 JKAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(Br)cc2F)cc1 11115834 ZCJIEJAABVXEPG-WOJBJXKFSA-N 476.371 5.105 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)c1 11914109 AMCLVAANPFLUAG-UHFFFAOYSA-N 498.926 5.445 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)cc1 12140537 QKNTVZOZSNJTOY-UHFFFAOYSA-N 479.671 5.571 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C)cc2)n1Cc1ccccc1 12494149 VWCWBEBKGWTNMS-IBGZPJMESA-N 458.587 5.430 0 40 JKAB O=C(Nc1ccccc1O)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccccc1Cl 12532814 UWRMFODOFJYHMV-UHFFFAOYSA-N 455.905 5.153 0 40 JKAB O=C(CCOc1ccccc1F)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 12546661 MZNYQXAIXZWFKM-UHFFFAOYSA-N 482.455 5.053 0 40 JKAB CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1 12548762 NZTUHVWSLRCHKM-UHFFFAOYSA-N 459.399 5.100 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2cccc(Oc3ccccc3)c2)c1 12563492 WZGYBCJPOXESNC-UHFFFAOYSA-N 493.629 5.362 0 40 JKAB CCN(CC)c1ccc(/C=C2\CCC(/C=N/N=C/c3cccc([N+](=O)[O-])c3)=C2N2CCOCC2)cc1 12576482 YTPJOAASSIXYQS-WAONNJHDSA-N 487.604 5.309 0 40 JKAB O=C(CSc1cc(Cl)ccc1Cl)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 12619180 VWTNOXSPAPQEPR-UHFFFAOYSA-N 454.448 6.044 0 40 JKAB CC[C@@H](NCc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)[nH]1)c1ccc(Br)cc1 12796566 GWHHJTAIJCDNHE-LJQANCHMSA-N 482.447 6.272 0 40 JKAB CC(C)(C)c1ccc(/C=C2\SC(=O)N[C@@]23Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)cc1 13017252 ZIBXVENCRJFMAM-ODLLOXIZSA-N 481.621 6.679 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C2CCCCC2)cc1 13025368 CIASVXIEMRLUDE-HHHXNRCGSA-N 471.601 6.169 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCCO3)cc1 13026811 XPPQSIDBVXREEW-AREMUKBSSA-N 474.557 5.060 0 40 JKAB CCCCn1c(=O)c(CCC(=O)O[C@@H](C)C(=O)Nc2ccc([C@@H](C)CC)cc2)nc2ccccc21 13038574 FMCCYBTYSBOBRD-PMACEKPBSA-N 477.605 5.213 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)n2)c(C)c1 13041406 CCMIJCOQMUXWLZ-UHFFFAOYSA-N 489.622 5.431 0 40 JKAB Cc1ccc(NC(=O)CN(CCc2ccccc2)CC(=O)Nc2ccc(C)cc2Cl)c(Cl)c1 13133739 NRMAARAWBGNAOM-UHFFFAOYSA-N 484.427 5.732 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494555 CBWZBIPLKFXBSO-VWLOTQADSA-N 486.664 5.391 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccccc1OC)Cc1cc2cc(C)ccc2[nH]c1=O 13495362 FDKPSFSFWBGGRX-RUZDIDTESA-N 486.620 5.100 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13500122 DTXVIFQGTUNHSU-SANMLTNESA-N 484.648 5.547 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500646 CLXUASKZFVIKKL-AREMUKBSSA-N 476.669 5.860 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc(Cl)cc4)cc23)cc1OC 13564735 YTPITSJSORPLCA-UHFFFAOYSA-N 486.959 5.664 0 40 JKAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nc(-c2ccc(F)cc2)cn1Cc1ccccc1F 13568334 GGESJPCKQCISIM-GOSISDBHSA-N 463.553 6.304 0 40 JKAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccccc3)cc2)n2c(nc3ccccc32)N1 13634882 JHMJXCNAGWDXSP-MHZLTWQESA-N 467.569 6.248 0 40 JKAB CCOC(=O)C1=NN(c2cccc(C)c2)[C@@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 13648602 XDQMHMONIGJHGQ-HHHXNRCGSA-N 470.598 5.870 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 14270471 QEOMZYGAUWKCES-UHFFFAOYSA-N 472.422 6.705 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1 14274509 ACSRYIRIHHZXHY-UHFFFAOYSA-N 496.386 5.701 0 40 JKAB CN(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1)c1ccccc1 14356809 ZVIJJPFCHFFQPK-UHFFFAOYSA-N 453.416 5.521 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccccc2)c1 14411037 IWKFAUBSWIWXQT-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCCCCC3)c2C(=O)Nc2ccccc2)C1 15946050 RKPUEMBGGWSYMF-LJQANCHMSA-N 467.679 5.966 0 40 JKAB CCN(CC(=O)Nc1ccc2c(c1)c1ccccc1n2CC)S(=O)(=O)c1ccc2ccccc2c1 16162922 WKAAZJZMRRKEKB-UHFFFAOYSA-N 485.609 5.617 0 40 JKAB CCOc1cc(CNCCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccc(F)cc1 16688517 LYJQRIGOTSFIJQ-UHFFFAOYSA-N 473.972 5.806 0 40 JKAB Clc1ccc(-n2cc(-c3ccccc3)c3c(SCc4ccccc4Cl)ncnc32)cc1 16757846 QZMIZOZCIKNDAB-UHFFFAOYSA-N 462.405 7.687 0 40 JKAB CN(CCCNC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1 19074954 HIJULQHISYQVGI-UHFFFAOYSA-N 462.394 5.400 0 40 JKAB Cc1[nH]c2c(C)c(Cl)ccc2c(=O)c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 19793456 HOFPPHUSGHXRLX-UHFFFAOYSA-N 472.032 5.706 0 40 JKAB O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 19937707 RGFBFCFPFZQIRT-UHFFFAOYSA-N 478.335 5.156 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)ccc1Cl 20045827 VMEMVRJNJTYOLQ-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccc(I)cc1 20110155 VOGQPNDZPMAQFA-UHFFFAOYSA-N 452.144 5.470 0 40 JKAB O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccc(-c2ccc(Br)cc2)o1 20139854 PLXPXSOEVGYZGZ-UHFFFAOYSA-N 472.722 6.367 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccc(C)cc2C)cc1 20235016 PHYWDKWDQDBEMC-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)c2)cc1 20481211 VWDZTIFPSLXBHL-UHFFFAOYSA-N 469.585 5.611 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1 21576258 GDKWVWWZCACKGY-CXUHLZMHSA-N 493.607 6.171 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 22232122 XSJKINPTKNHIQW-UHFFFAOYSA-N 487.021 5.447 0 40 JKAB COc1cc(/C=C/C(=O)OCc2nc3ccccc3n2C(F)F)ccc1OCc1c(C)noc1C 22516915 RZWOZTDEZZISLI-PKNBQFBNSA-N 483.471 5.380 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2cccc3c(Br)cccc23)cc1 22747197 ZWIIHNQNDHKXIK-UHFFFAOYSA-N 489.369 6.021 0 40 JKAB CCCCOc1cccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)c1 24193208 VFIQCXFFHYRBCC-DEOSSOPVSA-N 477.582 5.505 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1C(=O)N1CCC(C)CC1 26118614 PRPWAJWKJPRKLV-UHFFFAOYSA-N 453.029 5.043 0 40 JKAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCC[C@H](c2nc3ccccc3o2)C1 27380052 OMMFXMLUYDRNSS-HNNXBMFYSA-N 470.451 5.061 0 40 JKAB O=C(O)c1cccc(NC(=O)c2nc(SCc3ccc(Cl)cc3)ncc2Br)c1 28291982 XNRVLHBZIBJWOO-UHFFFAOYSA-N 478.755 5.135 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 28539336 NPTLJNVPNFKDDY-UHFFFAOYSA-N 470.359 7.523 0 40 JKAB Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc(N(C)C)cc3)C2)c(=O)o1 31817348 VKDJBJWNGRXOJD-OAQYLSRUSA-N 474.504 6.097 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccc(-c2ccc(Cl)cc2)o1 32126836 GRGBMZIKGNLYOV-UHFFFAOYSA-N 499.017 5.173 0 40 JKAB CC[C@H](C)NC(=O)c1ccc2c(=O)n(CC(C)C)c3nnc(SCc4cc(C)ccc4C)n3c2c1 32986325 FRPRBZRPOCPBMT-IBGZPJMESA-N 491.661 5.138 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3Cl)cc2)c1 33661749 VIAIPYQHJUBRPP-UHFFFAOYSA-N 493.412 5.106 0 40 JKAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1 33749167 DUHOUXCMTZYDAK-UHFFFAOYSA-N 492.984 6.027 0 40 JKAB Cc1ccc2c(c1)c1ncn(C[C@@H](C)c3ccccc3)c(=O)c1n2Cc1ccc(F)cc1Cl 35400837 NFUFJWJKGOXUJO-GOSISDBHSA-N 459.952 6.304 0 40 JKAB COc1cc(/C=C2/S/C(=N/c3ccccc3F)NC2=O)ccc1OCc1ccccc1Cl 35645501 KIKZTLFLPFNMQM-LPYMAVHISA-N 468.937 5.958 0 40 JKAB COc1ccccc1CN(Cc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)Cc1cccs1 36384750 QDSQKDFOGWESMB-UHFFFAOYSA-N 491.613 6.063 0 40 JKAB C/C(=C/C(=O)Nc1ccc(S[C@@H](C(=O)N2CCc3ccccc32)c2ccccc2)cc1)C(=O)O 37019043 ZOXFDZCMXWGAHW-ISXHGUMTSA-N 472.566 5.079 0 40 JKAB Cc1ccc(-c2nc(CSc3nccn4nc(-c5ccc(Br)cc5)cc34)c(C)o2)cc1 38486453 HTIYLIWIRKIKDN-UHFFFAOYSA-N 491.414 6.723 0 40 JKAB O=C(C1CCN(Cc2c(F)cccc2Cl)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 39748146 QRCWPNNMJRDVKC-UHFFFAOYSA-N 483.937 5.059 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccccc1C(=O)NCCc1ccccc1 44901076 STQMOYMLAWVIPF-UHFFFAOYSA-N 473.425 5.838 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1 57315876 OOCCSVUHJQZDQI-PKNBQFBNSA-N 455.377 5.852 0 40 JKAB O=C1c2ccccc2C(=O)N1CCN(C(=O)c1ccc(Br)cc1)c1cccc2ccccc12 59461512 SEQYPQKDLKNGNH-UHFFFAOYSA-N 499.364 5.545 0 40 JKAB COc1ccc(Cn2cnc3sc(-c4nc(-c5ccccc5Cl)no4)c(C)c3c2=O)cc1 67260433 MVPINRFHQPMRSV-UHFFFAOYSA-N 464.934 5.194 0 40 JKAB Cc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=N\c2cccc(OC(F)(F)F)c2)nc1 67294377 ZVIHEXQNDRLPMN-SLMZUGIISA-N 455.392 5.225 0 40 JKAB ClC1=CC2[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C1[C@H]1C3c4ccccc4C(c4ccccc43)[C@H]21 71782670 KAXAVPHOMPMETI-DXCQJSSASA-N 495.065 8.416 0 40 JKAB Cc1c(CC(=O)NC[C@H]2CCCN3CCCC[C@H]23)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 96343567 JIAANJPLIOZPLQ-NTKDMRAZSA-N 478.633 5.377 0 40 JKAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)C1 100607956 GFEIGPCFLRGGCC-ZHRRBRCNSA-N 467.532 5.821 0 40 JKAB COc1ccc([C@H]2CC3=Nc4onc(C)c4[C@@H](c4ccc(OC)c(OC)c4)C3=C(O)C2)cc1OC 102718383 PJYPMAZMKHYGDF-SSOJOUAXSA-N 476.529 5.625 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103031917 OTIGFLZOVOYDKJ-PFKNGNAYSA-N 481.445 5.278 0 40 JKAB COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)Cc2ccccc2)cc1OC 104165984 PLHSILLQZQEJNY-PMERELPUSA-N 496.607 6.739 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O)N1CCCCC1 205874887 UQKCZWQSFNJWKK-WOJGMQOQSA-N 465.358 5.302 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223082886 AXNBGWNFVINVHI-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1S(=O)(=O)Nc1cccc(C)c1C 223182209 ATZIHWZRMGAXHM-FQEVSTJZSA-N 462.615 5.392 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccccc1 223206167 DDXLLYDDTUPZKX-ROUUACIJSA-N 477.468 5.263 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)S(C)(=O)=O)cc1C 223220450 MLSFXKCHLUYBNN-UHFFFAOYSA-N 490.547 5.218 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223237244 OHGKDXNHFCALAY-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)ccc1C 223354503 HIMGKZZIHQYQCN-LBNVMWSVSA-N 486.656 5.545 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223452728 SNOQFMARMVRZNS-OAQYLSRUSA-N 452.639 5.259 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 223498551 JTHDRCFAZHHJAH-DEOSSOPVSA-N 487.402 5.451 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 223710295 WQPBTXVBSXGGKZ-FNZWTVRRSA-N 497.010 5.413 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)COc2ccc(C(C)(C)C)cc2Br)c2ccccc2O1 223732145 MIDYETRXGVPEGG-HXUWFJFHSA-N 474.439 6.324 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1 223907774 TYRFTIXIGDPBMW-SVBPBHIXSA-N 483.641 5.514 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)cc2C)cc1 224092010 OCEHWRCAUUVUOW-UHFFFAOYSA-N 480.630 5.211 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1C(=O)N1CCC(C)CC1 224164853 XTZXLSFSPOAGFM-UHFFFAOYSA-N 478.570 5.268 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 224194758 AKZHFHKJWDPPGL-VWLOTQADSA-N 487.109 6.387 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 224346353 QLUVTRRHUWOILY-CLJLJLNGSA-N 473.045 6.574 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2OC)cc1 224577672 UPNYVHTUWWSHDK-IZZNHLLZSA-N 470.598 5.457 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224754797 KRMNVJKASKDTOG-GDLZYMKVSA-N 484.684 6.081 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)NCc2ccccc2CN2CCCCC2)c(Br)c1 224830993 WSTCMEOUBFFIEA-UHFFFAOYSA-N 473.455 5.428 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)c1 224850613 IXKYHMVNYBKNAN-JWQCQUIFSA-N 489.622 6.020 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1 224881723 DDHGCIKZZQAGIB-HNNXBMFYSA-N 487.880 6.073 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)ccc1F 224906072 AHXVNEOYQHKHKY-UIOOFZCWSA-N 471.605 5.563 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224924226 IXVAEEUSHVRKKM-SANMLTNESA-N 479.020 5.056 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 224943202 REBFBQGSPIFPKE-IBGZPJMESA-N 487.021 5.038 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 224986779 VDBCVFZUYCBDOM-UHFFFAOYSA-N 479.385 5.590 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 225067326 KSEDHINBYBKMHW-DEOSSOPVSA-N 457.014 5.284 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 225105055 RUKGCUIQRMPRGD-QFIPXVFZSA-N 465.034 5.354 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 225300556 SEXDDGSJIKDCIB-HSZRJFAPSA-N 487.427 5.859 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 225331490 AAJHYQDGOZJRFT-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225415819 HIICLATUVUNWAF-IRXDYDNUSA-N 497.488 5.567 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(-c2ccccc2)c1 225561103 SLJAQHZXBVHXTO-VSGBNLITSA-N 495.652 5.436 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 225696998 CAXCCEYHFHHRMC-VGSWGCGISA-N 481.489 5.949 0 40 JKAB Cc1cccc([C@H](NC(=S)Nc2ccc(CSc3ccccc3)cc2)c2ccccc2)c1 225699250 KPOAAZPPFJQCNV-HHHXNRCGSA-N 454.664 7.363 0 40 JKAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1 225919002 NKAZCKWDAOOTDC-UHFFFAOYSA-N 499.640 6.396 0 40 JKAB Cc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225919291 FXOZFUHVLVXDCI-UHFFFAOYSA-N 455.587 5.094 0 40 JKAB C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225919524 NUMSMZXJBGOTJI-OAHLLOKOSA-N 475.540 5.621 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4OC(=O)c4ccccc4)[C@@H]3C(=O)C[C@H]2C1 226279720 BRNCZORGZCWDRZ-CKBROUOMSA-N 452.591 5.365 0 40 JKAB Cc1cccc(C)c1C(=O)N1CCC(N2CCC(Oc3ncc(C(F)(F)F)cc3Cl)CC2)CC1 252489564 JTMFKBMLQOJCER-UHFFFAOYSA-N 495.973 5.519 0 40 JKAB CCOc1ccc(-c2cc(C(=O)N3CCC[C@@H]3c3ncc(Cc4ccc(F)cc4)o3)[nH]n2)cc1 257241321 HXQHTEXLDIWBOS-XMMPIXPASA-N 460.509 5.171 0 40 JKAB O=C(c1cccc(Cc2ccccc2F)n1)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257258965 KWFYWNJMORKOAE-JOCHJYFZSA-N 455.533 5.410 0 40 JKAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@@H](c2cccc(Cc3ccccc3F)n2)C1 257307777 TUBWENOMUQVJPF-XMMPIXPASA-N 457.593 5.427 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@H]2CCCO2)N1c1ccc(OC2CCCC2)cc1 260851101 FAQOTMGDRNVOLV-MVNQZMKCSA-N 488.657 5.561 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 260931052 LXRJLAXLLVWMIJ-LJQANCHMSA-N 483.033 5.210 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2cccc(Cl)c2Cl)cc1 408545738 NOUCCOBUOBJDQO-UHFFFAOYSA-N 485.339 5.414 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(Cl)cc2[C@@H]2SCC(=O)N2c2ccc(Cl)cc2)c1 408553869 BQHOAOXTEAIFNV-DEOSSOPVSA-N 487.408 6.098 0 40 JKAB Cc1ccc(NC(=O)COc2ccc([C@H]3SCC(=O)N3c3ccc(Cl)cc3)cc2)cc1Cl 408556085 HNAHREJFNCYLEB-XMMPIXPASA-N 487.408 6.098 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 408556848 DVWJMKFQKDDEOI-GOSISDBHSA-N 470.978 5.172 0 40 JKAB O=C1CS[C@@H](c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)N1c1ccc(Cl)cc1 408558187 QIKHHBFGMYULLL-QFIPXVFZSA-N 499.246 7.658 0 40 JKAB CCc1s/c(=N\C(=O)c2ccc(Br)cc2)n(CC)c1-c1ccc(Br)cc1 408562391 PIKAFQHJTLRWSY-ATJXCDBQSA-N 494.252 6.065 0 40 JKAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408640285 IKZFNNIIXLYKRI-VWLOTQADSA-N 478.592 6.749 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)N(C)C5CCCCC5)cc4)c3)C(=O)[C@H]2C1 408679881 HHGMKHXVEPTEON-FTJBHMTQSA-N 499.611 5.189 0 40 JKAB O=C(COC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1)c1ccc(Br)cc1 408697934 MXCRXQTUPSTTQN-UHFFFAOYSA-N 498.283 5.015 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c(Br)c(Cl)c1O 408903177 VECIFSLAIYKWAN-UKTHLTGXSA-N 454.729 5.448 0 40 JKAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)C(C)C)c1 409057808 IATDSPCBMKJPEL-DEOSSOPVSA-N 487.629 5.135 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc(I)c1OC 409114634 IPZBONOQKAYPFG-YVLHZVERSA-N 477.342 5.242 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C)cc1 409142949 MDWIIVRSLJRWFI-QHCPKHFHSA-N 467.974 6.047 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1 409182985 QKKIIIKWQVXXHU-PFHZTYADSA-N 458.967 5.501 0 40 JKAB COc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(C)cc3)s2)cc1 409205173 ODWHIYUVUQEWFA-UHFFFAOYSA-N 456.567 6.396 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccccc1Cl 409235400 PEGCPIULHVVREG-WSDLNYQXSA-N 497.378 5.982 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1OC 409344805 KSPLUKIODOZHNX-BKUYFWCQSA-N 459.951 5.447 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)c1 409353291 IPOZJSBMKCBMEF-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCc3ccccc3)nnc12 575615314 GWAHANTWLMJURT-UHFFFAOYSA-N 489.645 5.055 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(-c3nc4cccnc4s3)cc2C)c(Cl)cc1Cl 585151820 QOWMEXRRFKMUAI-UHFFFAOYSA-N 464.399 6.083 0 40 JKAB Cc1ccccc1C(=O)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1 643564689 ANOUHEOOSJTWJZ-DEOSSOPVSA-N 490.644 5.102 0 40 JKAB COC(=O)c1ccc([C@H]2Nc3ccc(Br)cc3C(=O)N2c2cccc(OC)c2)cc1 669189 GPFNGJZFQKEOEH-NRFANRHFSA-N 467.319 5.015 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccc(-c3ccccc3)[nH]2)C2CCCC2)o1 885600 KQMKXUQDDLQAMT-HHHXNRCGSA-N 473.617 6.158 0 40 JKAB Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)Nc2ccccc2C)cc1 908296 BPTIUHHTLXNYSC-UHFFFAOYSA-N 490.658 5.314 0 40 JKAB COc1ccc(C(=O)N(C)[C@H](C(=O)Nc2c(C)cccc2C)c2ccc(Cl)cc2Cl)cc1 973596 VLYZVNJEBYNXMF-QHCPKHFHSA-N 471.384 6.071 0 40 JKAB COc1ccc2cc(CN(CCc3ccccc3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 1327550 UXLRPTVQVGSHIC-UHFFFAOYSA-N 461.949 5.467 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccncc2)n1CCc1ccccc1 1329597 BNBKNLJOWRMKRF-HXUWFJFHSA-N 457.603 5.319 0 40 JKAB COc1ccccc1CN(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 1341740 IXYHJIGLWKTSGC-RUZDIDTESA-N 480.992 5.774 0 40 JKAB COc1ccc(C(=O)N(CCc2cccc(C)c2)Cc2cc3cccc(C)c3[nH]c2=O)cc1OC 1346862 AXBJAADLXPWWPV-UHFFFAOYSA-N 470.569 5.047 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)c1 1376464 IPOKZDHPTXYTLP-UHFFFAOYSA-N 497.646 5.089 0 40 JKAB COc1cc2cc(CN(C(=O)c3sc4ccccc4c3Cl)C3CCCC3)c(=O)[nH]c2cc1OC 1377527 GVNLHQWMVQGSDP-UHFFFAOYSA-N 497.016 5.998 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccc(Br)cc4)cc3NC=O)n2)cc1 1405135 ARBABYQBYXORGP-UHFFFAOYSA-N 455.337 5.002 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 1517145 GHQIRNSVJLVVDG-UHFFFAOYSA-N 456.371 5.748 0 40 JKAB CC(=O)Nc1ccc(SC2(Sc3ccc(NC(C)=O)cc3)c3ccccc3-c3ccccc32)cc1 1703088 BAHHCHARDBOTTE-UHFFFAOYSA-N 496.657 7.370 0 40 JKAB Cc1cccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)cc2)c1C 1953703 FJYRYTDDXOXICO-UHFFFAOYSA-N 451.954 5.120 0 40 JKAB Cc1ccc(NC(=O)c2cc3nc(-c4ccc(Cl)c(Cl)c4)cc(C(F)(F)F)n3n2)cc1C 2061992 UOWJDRYXXCTNDA-UHFFFAOYSA-N 479.289 6.591 0 40 JKAB COc1ccc(-c2c(C)c3ccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)cc3oc2=O)cc1 2128599 WFYUOPVTZDNDPO-UHFFFAOYSA-N 476.481 5.022 0 40 JKAB biogenic O=c1c2c3c(sc2n(Cc2ccc(Cl)cc2)c(=O)n1-c1cccc(Cl)c1)CCCC3 2222257 NJKKIBRFRMYTSQ-UHFFFAOYSA-N 457.382 5.448 0 40 JKAB O=P(Oc1ccccc1)(Oc1ccccc1)O[C@@H](c1ccccc1)C(Cl)(Cl)C(F)(F)F 2275878 LKMJZAJMOTZCRV-IBGZPJMESA-N 491.229 7.747 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@@H]2c2ccccc2F)cc1 2327948 WRMQWJGFBDQMNQ-DEOSSOPVSA-N 457.501 5.345 0 40 JKAB CC(C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 2375501 CXQCZFPVVJUDCY-UHFFFAOYSA-N 452.967 5.951 0 40 JKAB Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nnc(SCc3ccc(Cl)c(Cl)c3)n21 2375660 MSKSIONDXBLWNK-UHFFFAOYSA-N 487.437 6.311 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1ccccc1Br 2381369 SCHQPTZHDBEKOT-UHFFFAOYSA-N 490.835 6.505 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc(Cl)cc2)cc1Cl 2449785 XJIYVZLXYORXSF-UHFFFAOYSA-N 470.308 5.997 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 2453862 VLGKUARWAYMLSO-UHFFFAOYSA-N 466.994 6.094 0 40 JKAB Cc1nc(S[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2c(C)c(C(=O)O)sc2n1 2626517 HWSCZIUCMJSPAU-MRVPVSSYSA-N 489.928 5.798 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)NC3CCCC3)nnc2-c2ccccc2Cl)cc1 2657796 PFZHVCXOEKMXGW-OAHLLOKOSA-N 456.999 5.136 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3c(oc4ccccc43)c2=O)cc1 2713539 BNDLGXZHPMGHDE-UHFFFAOYSA-N 483.593 5.847 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc(Cl)c1OCc1ccccc1C 2744483 ZNMGUFOTLRBRMV-LPYMAVHISA-N 482.363 6.624 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc(COc2ccc(Br)cc2)cc1 2754715 FBOCTXBLXGVYAK-UHFFFAOYSA-N 461.153 6.043 0 40 JKAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)no1 2760821 LQUHTAPUNIHFNT-UHFFFAOYSA-N 482.370 5.558 0 40 JKAB CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)CSc1nnc2ccccn12 2888941 JIXOAWCDNPRZBL-UHFFFAOYSA-N 494.642 5.663 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N(CCc3ccccc3)CCc3ccccc3)cc2)cc1 3225440 KMBFJVVXHQLBKZ-UHFFFAOYSA-N 498.648 5.723 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N(c3ccccc3)C(C)C)n2-c2ccccc2C(C)C)cc1 3228771 BYWXZZDEYQGZSY-UHFFFAOYSA-N 484.669 6.900 0 40 JKAB O=C(c1ccccc1)c1cc(Nc2ccccc2NC(=O)C(F)(F)F)n(-c2ccccc2)n1 3249642 SPRZVHULZBDRDX-UHFFFAOYSA-N 450.420 5.348 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccc(OC(F)F)c(OC)c3)cc2)cc1 3293639 BKQNDRJSQXJPAQ-UHFFFAOYSA-N 455.501 7.029 0 40 JKAB Cc1cccc(-n2c(=O)c3ccccc3n3c(SCc4ccc(Cl)c(Cl)c4)nnc23)c1 3339021 JZXRLZLRDJADKQ-UHFFFAOYSA-N 467.381 5.941 0 40 JKAB O=C(CCCn1c(=O)oc2ccccc21)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 3359740 MVJWSSKFIVBWIH-UHFFFAOYSA-N 483.446 5.285 0 40 JKAB CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Br)cc2)nc1C 3643191 LLTCMIHCJCXQFM-GOSISDBHSA-N 495.354 5.273 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(F)cc3C)cc12 3656781 WXRDRUDACTVAKE-UHFFFAOYSA-N 453.491 5.525 0 40 JKAB CC(=O)O[C@@H]1CC[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@H]1C 5014950 NXKDUDYUASKXAY-WXAKSJORSA-N 470.782 8.820 0 40 JKAB Cc1cccc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c12 6443448 VVDVXACZWQTBAO-UHFFFAOYSA-N 488.653 5.568 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccccc3C(F)(F)F)c2c1 6844266 PSRRIEKGLJMNDL-UHFFFAOYSA-N 485.506 6.748 0 40 JKAB Oc1ccc2oc(SCCOCCOCCOCCSc3cc4cc(O)ccc4o3)cc2c1 8453447 DMBAUWFSIYUJMK-UHFFFAOYSA-N 490.599 5.524 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCN(Cc3ccccc3)CC2)c1 8717709 SMEVGMDZXGMQDU-SANMLTNESA-N 474.004 5.884 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cc(Cl)ccc4C)C3)nc3ccccc32)cc1 8755182 BQAXFZCHJQOMHZ-LJQANCHMSA-N 475.976 5.606 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccccc2)c2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl 8757188 YTYQUWXXJSUBRK-UHFFFAOYSA-N 457.839 5.374 0 40 JKAB COc1ccc2c(-c3cc4ccc(OCc5ccccc5)cc4oc3=O)cc(=O)oc2c1OC 8790339 LKKCNIJMAYZEMR-UHFFFAOYSA-N 456.450 5.163 0 40 JKAB biogenic O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 8832588 LLXOPINSHHDJAI-DHZHZOJOSA-N 451.979 5.016 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 8901569 JWVSSGBZURWHSR-UHFFFAOYSA-N 498.410 5.282 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)NC(C)(C)C)cc1 8926201 RXPAIJXUFXALMR-QNGOZBTKSA-N 481.390 5.703 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)ccc1OCCCOc1cccc(C)c1 8984333 CQWRJOKYPTUMLG-GOSISDBHSA-N 490.625 5.941 0 40 JKAB CC1(C)Cc2c(sc3c2c2nc(-c4ccccc4)nn2c(=O)n3Cc2ccc(Cl)cc2)CO1 9053665 XIUFDPPKOWWAEE-UHFFFAOYSA-N 476.989 5.326 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)cc1 9119903 CKWXIPFIYOXDMH-LJQANCHMSA-N 471.582 5.324 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)N2N=CNC2=N3)c1OC 9345269 NNFOLZZIXOCFNA-UKILVPOCSA-N 490.922 5.301 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@@H]1c1ccccc1 9346018 KJNZVGRULGFWDU-JWQCQUIFSA-N 452.583 6.177 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc(O)c3)sc2c1 9453694 VCQMNKIZADGCIY-HSZRJFAPSA-N 468.534 5.982 0 40 JKAB CCOC(=O)N1CCC(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 9475214 DUEQQVOKKHBAQN-UHFFFAOYSA-N 459.525 5.259 0 40 JKAB CCc1ccc(-c2cc(NC(=O)CSc3nnc(C)n3C3CC3)n(-c3ccccc3)n2)cc1 9534478 NECHOWPIJXXDET-UHFFFAOYSA-N 458.591 5.067 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(C)c(C)ccc3s2)cc1 9639951 QQCXPPTXSBOHAG-UHFFFAOYSA-N 451.573 5.275 0 40 JKAB O=C(NC1CC1)[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1 9669843 JOPRNSUNLKRAQM-OAQYLSRUSA-N 464.978 5.352 0 40 JKAB Cc1cc(OCCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)cc2)ccc1Cl 9678701 USXUUIOVKJSVAV-INIZCTEOSA-N 495.044 6.586 0 40 JKAB Cc1sc2nc(S[C@H](C)C(N)=O)n(Cc3ccccc3)c(=O)c2c1-c1cccc(Cl)c1 9793347 MUYSBKACWCLYAZ-CQSZACIVSA-N 470.019 5.101 0 40 JKAB COc1ccccc1-c1nc(CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cs1 9882016 UKFYEXYMPRZBPR-UHFFFAOYSA-N 495.649 5.817 0 40 JKAB CCc1ccc([C@H](NC(=O)CSc2nnc(-c3cccc(OC)c3)n2C)c2cccc(F)c2)cc1 9912539 UBOJKUPNNMXRES-VWLOTQADSA-N 490.604 5.190 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N(C)[C@H](C)c3nc4ccccc4s3)nnc2N2CCCC2)cc1 9944888 GJLBHTSWMYTFHC-GOSISDBHSA-N 492.674 5.097 0 40 JKAB COc1cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)ccc1OCc1ccc(Cl)cc1 10038207 AMEDPKXRENGXMO-UHFFFAOYSA-N 464.993 6.166 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1ccc2c(c1)OCO2 10039705 QXTYERHCISNUNH-UHFFFAOYSA-N 487.309 6.392 0 40 JKAB COc1cccc2cc(-c3csc(NC(=O)CCCS(=O)(=O)c4ccc(Cl)cc4)n3)oc12 10749084 NCBJCIHRKQMCOX-UHFFFAOYSA-N 490.990 5.411 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O 11914471 YBKTYKDQAAJZRN-UHFFFAOYSA-N 477.451 5.687 0 40 JKAB O=C1Nc2ccc(Cl)cc2[C@]12Oc1ccc(Cl)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 12130078 MRORKHNLSAXGAC-OFNKIYASSA-N 454.288 5.481 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cccc(OCC)c2O[C@@H]3c2cc(OC)ccc2OC)cc1 12195998 MMZJSOCZHIIMBN-UFHPHHKVSA-N 474.557 5.744 0 40 JKAB CCOc1cc([C@H]2NN=C(c3ccccc3)S2)cc(Br)c1OCc1ccccc1 12468314 IWSVVNNMLVUDGB-QHCPKHFHSA-N 469.404 6.124 0 40 JKAB O=C1N[C@](c2ccccc2)(C(F)(F)F)Sc2nc(-c3ccccc3)c(-c3ccccc3)n21 12523715 KPGFCBWFKBOJTI-QHCPKHFHSA-N 451.473 6.296 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CN1C1CCCCC1 12539570 RBVTZYHMXSWQMK-IBGZPJMESA-N 451.998 5.807 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)/C=C/c1ccccc1)Nc1ccc(N2CCCCC2)cc1 12546892 UMFHCPWDFFVBJS-DYTRJAOYSA-N 489.641 5.118 0 40 JKAB COc1cc(/C=C2\CCn3c2nc2ccc(Cl)cc2c3=O)ccc1OCc1ccccc1Cl 12549857 OCIKPLWSADRRCX-SFQUDFHCSA-N 479.363 6.235 0 40 JKAB CC(C)(C)c1ccc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C(F)(F)F)cc1 12556415 UWJSKLNZHVBBPY-UHFFFAOYSA-N 456.390 5.855 0 40 JKAB CC(C)[C@H](NC(=O)Cc1csc2nc(-c3ccc(F)cc3)cn12)c1ccc2c(c1)OCCO2 12628582 VUIXJHXGHJVIAW-DEOSSOPVSA-N 465.550 5.029 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)Nc2ccccc2Cl)c1 12710948 ANFACTJDMMRKLH-UHFFFAOYSA-N 489.959 5.495 0 40 JKAB CC(C)OC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@H]1c1ccc(Cl)cc1Cl 12856445 XOEUFJDMXPYFAE-MRXNPFEDSA-N 462.354 5.215 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)COc2cccc(C(F)(F)F)c2)cs1 12904754 WPGOYTCYQYYBKG-UHFFFAOYSA-N 464.465 5.277 0 40 JKAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1 12953388 GOYQVSAKVUCJQG-UHFFFAOYSA-N 466.535 6.069 0 40 JKAB COc1cc2c(cc1NC(=O)COc1ccccc1C(=O)Nc1ccccc1)oc1ccccc12 12977455 YZDOBVWVERFZNE-UHFFFAOYSA-N 466.493 5.864 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2OC)C(=O)c2ccco2)cc1 13026780 PXIPFONTJUZZTC-SANMLTNESA-N 460.574 5.293 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N(C)c4ccccc4)ccc3Cl)n2)cc1 13056621 DBARLBMZXUSHRF-UHFFFAOYSA-N 498.029 5.849 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccccc3F)n(C3CCCCC3)c2=S)cc1OC 13073820 QZBUXOCXECEEKE-UHFFFAOYSA-N 470.614 5.832 0 40 JKAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1Nc1cccc(C(F)(F)F)c1 13098576 RQCIJNLCSYTRFW-UHFFFAOYSA-N 458.480 5.786 0 40 JKAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)ccc1OC(C)C 13098940 YCSTWPYLASDFGS-UHFFFAOYSA-N 468.575 5.152 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)/C=C/c2ccc(Br)o2)c2ccccc21 13129468 QCXXBBRXOFSFHW-WYMLVPIESA-N 464.315 5.640 0 40 JKAB COc1ccc2c(COC(=O)c3cc4c(C)nn(Cc5ccccc5Cl)c4s3)cc(=O)oc2c1 13141826 CCZARDCBNCZTAP-UHFFFAOYSA-N 494.956 5.580 0 40 JKAB Cc1cc2cc(CN(Cc3ccco3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2cc1C 13498909 ZQSXYJMUWCRTTO-MHZLTWQESA-N 496.615 5.172 0 40 JKAB Cc1cc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccc(F)c(Cl)c3)c(=O)[nH]c2cc1C 13512706 SXIWALRCJFIALR-UHFFFAOYSA-N 499.007 5.371 0 40 JKAB Cn1c(C(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc2sccc21 13561501 XGQYLJKSARJLRP-SANMLTNESA-N 489.616 5.821 0 40 JKAB COc1cccc2c1O[C@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccccc3Cl)C[C@@H]21 13597227 XDBFNGCWAOAKFD-UQBPGWFLSA-N 494.931 5.306 0 40 JKAB Cc1nn2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)nnc2c1-c1ccc(F)cc1 13635648 LTQYLIHYHGBXPP-UHFFFAOYSA-N 453.477 5.592 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)COc1ccc(C2CCCCC2)cc1 13944019 WTLMILSVZXMWSZ-UHFFFAOYSA-N 474.992 6.448 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccc2c(Cl)cccc12 13946359 HJLYNNXOMZVGGN-UHFFFAOYSA-N 458.930 5.823 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 14135376 AACSRMCEXNFQNB-UHFFFAOYSA-N 471.022 5.512 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c(F)c1F 14272118 KSBVSBSDGWQLQF-UHFFFAOYSA-N 464.802 6.274 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)cc3n2)cc1 14275769 DXDVJCVBGQEXHJ-UHFFFAOYSA-N 479.993 5.080 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)o2)cc1Cl 14276567 WKSHZYKPKRBRNW-LLVKDONJSA-N 488.034 5.320 0 40 JKAB COc1ccc([C@@H](c2c[nH]c3ccccc23)N(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 15835485 ZZRWDOALCQDRAD-VWLOTQADSA-N 460.530 5.064 0 40 JKAB COc1cc2ccccc2cc1C(=O)O[C@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1 16035781 DFJNBTNNGMGVBF-VWLOTQADSA-N 459.929 6.347 0 40 JKAB CCOc1cc(OCC)c(/C=C2/S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1Br 16161930 XHPOZJJZQREBPH-PZDOZLBDSA-N 477.424 5.409 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2c(-c3ccccc3)csc2c1=O 16845173 XKMHWRFMDNQLHX-UHFFFAOYSA-N 463.584 5.078 0 40 JKAB Cc1ccc(C(=O)N[C@H](N[C@H](NC(=O)c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1 16952559 KETRINJJULJWGI-RNPORBBMSA-N 491.635 6.067 0 40 JKAB O=C(Cc1csc(NC(=O)NC2CCCCC2)n1)Nc1ccc(Oc2ccccc2)cc1 17190908 VLWUCEHCJVSLIU-UHFFFAOYSA-N 450.564 5.571 0 40 JKAB CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc12 17315796 KCZCJQZQLKECEE-UHFFFAOYSA-N 487.625 5.525 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3cccnc3SCc3cc(C)on3)sc2C)cc1 17342491 RTTCIAKIJJLUJJ-UHFFFAOYSA-N 452.561 5.363 0 40 JKAB CCc1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448500 AALLGOSXCYALAT-MRXNPFEDSA-N 454.979 5.295 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)N[C@H](C)C34CC5CC(CC(C5)C3)C4)o2)cc1Cl 22740459 OALKDGFWSPTIDD-UXBVXLNHSA-N 483.077 6.517 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3n2)cc1 22821250 GMVPRTAQHXEBGS-XYOKQWHBSA-N 499.829 7.375 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccncc2)cc1C 24775558 MTMKQQYBDFWXLV-UHFFFAOYSA-N 483.519 5.696 0 40 JKAB O=C(Nc1ccccc1)/C(NC(=O)c1ccccc1)=C(/Sc1ccc(Cl)cc1)c1ccccc1 25784246 SUFZVLHADIIKKV-QPLCGJKRSA-N 485.008 6.870 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4cccc(C(F)(F)F)c4)nc23)cc1 33022362 NSZOMXWRRXUKFJ-UHFFFAOYSA-N 489.544 5.720 0 40 JKAB CCOc1cc(COc2ccc(/C=C3/SC(=S)N=C3O)cc2)ccc1OCc1ccccc1 33734875 WWXSUTWFCDVRQC-BUVRLJJBSA-N 477.607 6.572 0 40 JKAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1C 35271638 LQKPYGCGLRNAAB-UHFFFAOYSA-N 467.978 5.101 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccc(Cl)cc1)=N2 35372795 AWBZYWPFHATAGO-UHFFFAOYSA-N 476.980 5.003 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 38143791 OXVUXGFZHDKYLS-CWKCJBEYSA-N 488.709 5.175 0 40 JKAB biogenic,in-vitro CCSc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1 38756997 JNRGNJNLVBKANI-UHFFFAOYSA-N 491.034 5.295 0 40 JKAB CCCc1ccc([C@@H](N[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cccs2)cc1 39992575 ATIKYBJPOGMRCZ-NIYFSFCBSA-N 488.657 5.205 0 40 JKAB O=C(NCCc1ccc(Cl)cc1)C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1 49006501 HSAJTCALYIYMRD-UHFFFAOYSA-N 487.991 5.027 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3ccsc3c2=O)cc1C 57428438 YPBXKURUELGAOK-UHFFFAOYSA-N 461.612 5.136 0 40 JKAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N(C)c1ccccc1-c1ccccc1 58156027 CQZCUEIXZGLLJN-UHFFFAOYSA-N 453.468 5.023 0 40 JKAB CC(=O)Nc1ccc(Br)cc1NC(=O)Cc1csc(-c2ccccc2Cl)n1 58244782 KWPIQYJGABGBHM-UHFFFAOYSA-N 464.772 5.366 0 40 JKAB O=C(Nc1cccc(C(=O)Nc2ccc(Br)cn2)c1)c1ccc(F)c(C(F)(F)F)c1 68824291 UZHAOGQWZWPERP-UHFFFAOYSA-N 482.231 5.507 0 40 JKAB CCOc1cc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)O)cc(Cl)c1OCC(=O)N(C)C 97992968 SWSMOVXBYKSOLN-ATVHPVEESA-N 494.975 5.329 0 40 JKAB N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCCn1ccnc1 100586215 VWNVIJBBANKZES-UHFFFAOYSA-N 484.607 5.986 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N4C(=O)c5ccccc5[C@H]4C3=C(O)C2)cc1OC 100750390 SBSGQJMKZQKZQW-CRYYWNKWSA-N 452.510 5.881 0 40 JKAB biogenic O=C(Nc1ccc2ccccc2c1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl 100848881 UZRULUHHXATEBT-XDOHYJNRSA-N 452.941 6.459 0 40 JKAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 101066897 JZQHUOCERVLIIQ-FSSWDIPSSA-N 453.325 5.353 0 40 JKAB O=C1[C@H]2[C@@H](c3ccc(OC(F)(F)F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 102760644 ZYRXTCLITDHOAN-PWRODBHTSA-N 488.849 5.290 0 40 JKAB CN1[C@H]2c3ccccc3[C@H]1[C@@H]1[C@@H]2[C@H]2O[C@H]1c1cc3c(cc12)[C@H]1O[C@H]3[C@@H]2[C@H]1[C@@H]1c3ccccc3[C@@H]2N1C 104228966 PYSUFBAWMWFLQU-GQTRRTMNSA-N 472.588 5.886 0 40 JKAB Cc1c(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc2n1Cc1ccccc1F 106684173 MFXDEKFPROKPQH-QFEZKATASA-N 490.987 7.027 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1 109072880 HHEMMHCQRXOPTB-QGZVFWFLSA-N 475.035 5.877 0 40 JKAB CCC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1cccc(F)c1 118916385 FTODTWDQQDCOFV-LPRGPDMLSA-N 450.642 7.134 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CN5CC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118925534 XIJABZYAHORBCS-GDQQGAEBSA-N 469.754 7.255 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccc(F)cc3)c3ccc(F)cc3)[C@H]2C(=O)N1c1cc(F)cc(F)c1 169527808 AQTLSYSIEVDHAD-LIOHBJMPSA-N 475.441 5.667 0 40 JKAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4)C3=O)o2)cc1 214058348 NYZBJXBDABDIMV-XQNSMLJCSA-N 461.539 6.140 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(Cc2c(F)cccc2Cl)C1=O)Nc1ccccc1 215266947 PZGLAAZJBTWJFT-LPYMAVHISA-N 496.947 5.733 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2)cc1 216255127 ORLBIDFUGLPOEV-XMMPIXPASA-N 462.596 5.377 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 222804114 NJQMJNUVKRDPFM-QFIPXVFZSA-N 463.043 5.163 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)c(C)n(-c2cccc(Cl)c2)c1C 222907121 JHKTWNDJFBOHMF-BJKOFHAPSA-N 453.055 6.079 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 222986153 VAYRMXGFRUGSKM-CQSZACIVSA-N 487.880 6.071 0 40 JKAB O=C(NCCC1=CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223065772 ZHLDHVQKSYTCFI-WJOKGBTCSA-N 494.679 6.266 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 223226541 IZHSMTLRUHKDFX-SANMLTNESA-N 460.643 5.004 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1 223304659 RLCRKUDSSSBCBI-PDIWNELESA-N 451.617 5.286 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223327155 AYZUBYSZPSVYKL-SFHVURJKSA-N 462.204 5.396 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(F)cccc1Cl 223369636 PGMLOCKZJHKIIE-JIPXPUAJSA-N 495.038 5.885 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223489956 QNNKGBKGBWOGSW-GDLZYMKVSA-N 466.556 5.455 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccccn1 223553889 YDBJXGSNFPWXHJ-DHIUTWEWSA-N 481.408 6.216 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 223704091 BQXQGEHSSNDWGJ-HSZRJFAPSA-N 461.071 5.605 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1ncc(Cl)cc1Br 223912829 DQRINFFQAIDQGN-UHFFFAOYSA-N 457.180 5.898 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 224210652 LBQAWRLVAWDXIX-CLJLJLNGSA-N 453.615 5.424 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)cc1 224212543 DTWMCMDITMUEJP-UIOOFZCWSA-N 454.599 5.757 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 224284307 WPIANCZIIKGNRE-QFIPXVFZSA-N 479.473 5.952 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1cccc2ccccc12 224304954 ZTYFTHSAUDPPGP-UHFFFAOYSA-N 487.599 7.270 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccc2ccccc2c1 224319908 FWCKBMPREUAVKD-UHFFFAOYSA-N 480.608 6.007 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)c1 224321777 JMMIFSKMRDUUEO-IZZNHLLZSA-N 482.609 5.453 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224324191 UBJWYMMVOZKNOI-QFIPXVFZSA-N 481.851 6.056 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1C1CCCC1 224364708 NJSUTMQIJFABDQ-KAYWLYCHSA-N 458.675 6.916 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c1 224377158 SRWBBVMGBZKWOI-IBGZPJMESA-N 479.448 5.487 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(Cc4ccncc4)cc3)c2)cc1 224401348 BXRNSEJQXQWECI-UHFFFAOYSA-N 492.000 5.687 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccccc2)N1c1ccc(Br)cc1 224503856 DXXDZBSHWFBZKQ-PKTZIBPZSA-N 475.415 5.812 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)cc1 224504168 WBEZJSWPJHEOHX-RPWUZVMVSA-N 489.442 6.120 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCSCc1c(F)cccc1Cl 224667312 BPYWEDIRYLYNPM-HMAPJEAMSA-N 472.969 5.201 0 40 JKAB CCCOCc1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)ccc1OCC 224711178 PIHLEFJZBJXJGL-UHFFFAOYSA-N 451.950 6.149 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)c(OC)c1 224814904 USPUEYRCTHRAMG-LOSJGSFVSA-N 474.561 5.206 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224820386 GPLZSVDLMKROPZ-OAQYLSRUSA-N 470.654 5.542 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 224839966 HUPKBYRSCRHQLH-LJQANCHMSA-N 475.004 5.341 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccc(Cl)cc2Cl)c1 224910770 UTVLRRDBMDDTRE-HMAPJEAMSA-N 489.424 5.715 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 224928072 WYIKODXOKOXINV-UHFFFAOYSA-N 484.914 7.846 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccccc2-c2ncc(-c3ccc(OC)cc3OC)o2)c1 224934321 UGPBWAZQGUAYMP-UHFFFAOYSA-N 460.486 5.295 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225008269 DUNDYLWYKJGUKW-IAGOWNOFSA-N 467.462 5.559 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2-c2cccnc2)cc1C 225153942 KVSXVPBRFFPIKM-SXOMAYOGSA-N 496.640 5.410 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225169998 XHINRMBGLANUKV-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 225275505 GUGMICRGZUWUFE-VWLOTQADSA-N 489.487 6.409 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(OC2CCCC2)cc1 225363862 QAEGTXUAISOHKX-RRPNLBNLSA-N 481.625 5.766 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 225544778 FSVDBDSWFLNEOH-AREMUKBSSA-N 494.657 5.590 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3cccc(OCc4ccccc4Cl)c3)c2)cc1 225778439 LUAPQRZGGARDBV-UHFFFAOYSA-N 498.022 7.700 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225917311 CMKDBBQWQDIEFY-IBGZPJMESA-N 476.650 5.060 0 40 JKAB COc1cc(N2CCCCCC2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225920263 SZJWLESCVDLQPL-UHFFFAOYSA-N 472.014 5.266 0 40 JKAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccc2ccccc12 226018331 HJKGJXOYZVCSHW-UHFFFAOYSA-N 496.991 5.140 0 40 JKAB COc1cccc(-c2nccc([C@H]3CCCN3C(=O)c3cccnc3Oc3ccc(C)nc3)n2)c1 257340193 ZEZGGVHMGXOYEX-XMMPIXPASA-N 467.529 5.020 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cccc(C)c4)c3)ccc21 408624120 FLOWFFZZECLRMA-UHFFFAOYSA-N 497.620 6.484 0 40 JKAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N(Cc1ccccc1)Cc1ccccc1 408627751 PIHXWDGJJUUGCB-UHFFFAOYSA-N 482.605 5.400 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)c(C)c1 408643007 QMVOPPYLIWUUBB-GOSISDBHSA-N 479.374 5.850 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2C)C1 408643279 QZBYWTGOEHWATM-LBPRGKRZSA-N 456.167 5.364 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cccc(Cl)c3)cc2)c1 408644415 FOMUIPBDJWELBZ-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5cccc(C)c5C)cc4)cc3)C(=O)[C@@H]2C1 408679025 FYVPAZUGDNRPCC-IZZNHLLZSA-N 480.564 6.194 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc4ccccc34)nn2-c2cc(Cl)ccc2C)c1 408700196 ZJLSIUOJXPIZBG-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB CC(C)COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408808680 JZIDIZQJVYWDLQ-DOOJXFSNSA-N 499.700 7.929 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1 408986257 OUUHRBBVYXEBDY-SFTDATJTSA-N 492.710 7.183 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Br)c1OCc1cccc(Cl)c1 409033477 LWQRSPCFELSOLZ-YVLHZVERSA-N 495.826 5.110 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)cc(Cl)c3OC)N(C)C2=S)cc1 409036033 KAQCRKDFWNTETB-YVLHZVERSA-N 481.799 5.114 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 409085114 YKCOZASIVQPWGA-UHFFFAOYSA-N 471.022 5.349 0 40 JKAB CC(C)c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 409121044 VRHQLOMRCMCCED-UHFFFAOYSA-N 477.413 5.951 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)cn(CC(=O)N3CCCC3)c12 409126871 CHKNFSNCUIOARO-XKZIYDEJSA-N 494.016 5.720 0 40 JKAB O=C1S/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)N1CCCc1ccccc1 409132487 YDOURDYEFFPCDB-LFIBNONCSA-N 497.208 5.586 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O)Nc1ccc(Cl)cc1 409153536 LYWKIMFUWGNWAK-XKZIYDEJSA-N 496.947 5.733 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O 409159215 ZMWHLHTYVYNKTR-UCQKPKSFSA-N 490.556 5.697 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 409190301 RTMUNYXJQMYNTF-JYBPRETJSA-N 473.912 5.702 0 40 JKAB Fc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccc(Cl)cc2)cc1 409203162 WOIXYLZYUVORCP-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O 409218152 SUIDHFBSRPXMFM-ZVHZXABRSA-N 475.566 5.654 0 40 JKAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)c2ccc(Br)cc2)C1=O 409219889 RHUUPDYPONQSKD-CIAFOILYSA-N 482.355 5.530 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409227598 QOBMLXWXVJRWBI-CIAFOILYSA-N 466.896 5.160 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O 409275220 SPGDHSAXZFEEAS-QFEZKATASA-N 499.567 5.812 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cc(C)ccc2C)C1=O 409344547 HHBOJUUAKXIXQD-OEAKJJBVSA-N 460.555 5.530 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1cc2cc(Cl)ccc2o1 409351018 VILVFLKXMRENJS-UHFFFAOYSA-N 462.962 6.249 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cc2cc(Br)ccc2o1 409354758 BRVOVTOSGASQLV-UHFFFAOYSA-N 471.380 5.513 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1cc3ccc(C)cc3nc1O)c1cn(CCC(C)C)c3cccc(c13)N2 524731108 KLAXKKDDNMQTCB-AREMUKBSSA-N 494.595 5.450 0 40 JKAB biogenic Cc1ccc(CN(CCC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(F)c(Cl)c2)O3)cc1 585267733 QAAABRIXZSADQE-NDEPHWFRSA-N 495.978 5.841 0 40 JKAB Cc1cnc(NC(=O)CN2CCC[C@@H]2c2csc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)s1 585268771 HJFDCEOVJLHNAX-LJQANCHMSA-N 483.663 5.233 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCCn4cccn4)cc3)CC2)c1 585274589 XAJBLBZOWXDOHI-MHZLTWQESA-N 484.040 5.110 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)[C@H](N)Cc2c[nH]c3ccccc23)Cc2ccccc21 643587734 MIEWLNQPVHGCBY-AREMUKBSSA-N 488.676 5.410 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@H](c4cccc(-c5ccccc5F)n4)C3)CCOCC2)c1 2037845474 DWEXXQHJNQRHSX-QFIPXVFZSA-N 458.577 5.651 0 40 JKAB CN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1conc1-c1ccc(F)cc1 2037849982 BEEAIQJLKYCOLR-KAUKRTNFSA-N 459.565 5.179 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 673995 WVUOILZWCFREAG-AAEUAGOBSA-N 479.286 6.303 0 40 JKAB Cn1nc(C(=O)Nc2cc(Cl)ccc2Cl)cc1C(=O)Nc1cc(Cl)ccc1Cl 799428 JBDFJTJCVPCEJI-UHFFFAOYSA-N 458.132 5.538 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccccc1 916179 BOAILYZTGFBDPI-UHFFFAOYSA-N 458.587 5.199 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc2c1)c1cccs1 956058 UVAWRGIWCPNIRM-UHFFFAOYSA-N 466.820 6.538 0 40 JKAB Cc1cc(NC(=O)CSc2nc(COc3ccccc3)nc3sc4c(c23)CCCC4)no1 1339839 CNXBCQKUDIDLAF-UHFFFAOYSA-N 466.588 5.176 0 40 JKAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc1 1508367 XZTYRGKSFRNUMC-UHFFFAOYSA-N 459.523 5.573 0 40 JKAB Cc1cccc(Oc2coc3cc(OCc4c(Cl)ccc(Cl)c4Cl)ccc3c2=O)c1 1769985 YYHPXQUMIDQGEA-UHFFFAOYSA-N 461.728 7.433 0 40 JKAB Cc1ccc(COc2ccc3c(=O)c(-c4cccc5ccccc45)c(C(F)(F)F)oc3c2)cc1 1770074 BXPQQECLELUOCD-UHFFFAOYSA-N 460.451 7.519 0 40 JKAB CCc1cc(I)ccc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 1838163 KMOJVSVSMGRUBF-UHFFFAOYSA-N 479.170 5.287 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)N4CC[C@]5(O)CCCC[C@@H]5C4)c(C)c3cc2c1-c1ccccc1 2109798 JOENYLCQGGWWGL-IIMAJNMQSA-N 485.580 5.519 0 40 JKAB biogenic CCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@]4(O)CCCC[C@@H]4[C@@H]3c3ccccc3)ccc12 2119658 VYBJTOSVDAFBJG-OFQAEJFBSA-N 475.585 5.019 0 40 JKAB biogenic CCCCOC(=O)c1ccc(N2COc3ccc4c(-c5ccccc5)cc(=O)oc4c3C2)cc1 2119736 POFXIGWYEUEVOK-UHFFFAOYSA-N 455.510 5.773 0 40 JKAB biogenic CCCc1cc2c3c(c(=O)oc2cc1OC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CCC3 2124481 UUOHAELASRHNHO-HSZRJFAPSA-N 491.584 5.276 0 40 JKAB biogenic CCCSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 2183006 PMMHGMSAKWMVEB-HXUWFJFHSA-N 452.664 6.301 0 40 JKAB biogenic CC(C)(C)c1cc(C(=O)N[C@@H](c2ccccc2)c2ccc(Br)cc2)cc(C(C)(C)C)c1 2183350 CVAQAVFYRUAVNS-VWLOTQADSA-N 478.474 7.564 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)nn4c2C(=S)Nc2ccccc2)CCCC3)cc1 2247709 CQXWXGVKDOXWQZ-UHFFFAOYSA-N 478.621 6.602 0 40 JKAB CN(C)[C@H](CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)c1cn(C)c2ccccc12 2317153 GLOVBXQEFABPIY-CYBMUJFWSA-N 485.198 5.691 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccccc2)cc1OC 2419016 RTRTZUPYWMUCTJ-XMMPIXPASA-N 475.928 5.252 0 40 JKAB COc1ccc2[nH]c(C)c(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2c1 2583092 SRRMFPYHTJBBIA-SANMLTNESA-N 470.525 5.019 0 40 JKAB C[C@H](c1ccccc1)n1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2ccccc2c1=O 2617194 RVOMOMHAWPGPAW-OAHLLOKOSA-N 467.953 5.529 0 40 JKAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)c1 2661845 WNYMHHIDUQGTRW-SFHVURJKSA-N 486.874 5.007 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3c(oc4ccccc43)c2=O)c1 2715931 AWZWXNQFMUOSFC-UHFFFAOYSA-N 459.502 5.310 0 40 JKAB O=S(=O)(c1ccccc1)n1ccc(-c2cccc(Oc3ncc(C(F)(F)F)cc3Cl)c2)n1 3128065 IHLQLQJZETULLQ-UHFFFAOYSA-N 479.867 5.647 0 40 JKAB C[C@@H]1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1ccc(Cl)cc1 3132977 GBYADQUABQFRKQ-CQSZACIVSA-N 459.760 6.229 0 40 JKAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1 3226568 REVLBCBYVVRJFV-MRXNPFEDSA-N 493.585 5.341 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)c(Cl)c1)c1cc(F)c(F)cc1Cl 3257608 MFLRHWXXQOYIBW-UHFFFAOYSA-N 491.655 6.708 0 40 JKAB Cc1ccc(C(=O)[C@H](Sc2nnc(-c3ccccc3F)n2C2CCCC2)c2ccc(C)cc2)cc1 3292523 ONNDUVGXWNRMFQ-HHHXNRCGSA-N 485.628 7.532 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 3298561 UBGXOYGGBCAOAF-UHFFFAOYSA-N 462.546 5.478 0 40 JKAB O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)/C(=C/c1cccs1)c1cccs1 3300157 SBAMJNIUDQNTNC-RVDMUPIBSA-N 454.598 5.270 0 40 JKAB CC(C)c1ccccc1-n1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(Cl)cc1 3302222 RXHJMGQYDRYGMQ-UHFFFAOYSA-N 488.871 8.310 0 40 JKAB Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3c(C)nn(-c4ccccc4)c3C)cs2)c1 3414360 FQBCZGUKPAHTIH-UHFFFAOYSA-N 474.586 5.101 0 40 JKAB O=C1c2ccccc2C(=O)N1CSc1nc2scc(-c3ccccc3)c2c(=O)n1C1CCCC1 3443720 LLNFJZDIKCXJKP-UHFFFAOYSA-N 487.606 5.586 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 4122763 MLCDBYYQDSYNFJ-UHFFFAOYSA-N 468.466 5.157 0 40 JKAB Cc1[nH]c2ccc(Br)cc2c(=O)c1Cc1c(C)[nH]c2ccc(Br)cc2c1=O 6143451 GNLLDPCAFOKBPE-UHFFFAOYSA-N 488.179 5.102 0 40 JKAB C[C@H](NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1 6283118 NOMBEPJEERAQKP-KRWDZBQOSA-N 489.572 5.034 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 7059675 BGJLHKDOMVYHLO-AREMUKBSSA-N 480.605 5.662 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccccc1Br 8446130 OQVPOCVHABNHIY-UHFFFAOYSA-N 479.403 5.642 0 40 JKAB COc1cccc(-c2ccc3c(N)c(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)sc3n2)c1 8451040 MWLBKXQXQLZJJV-UHFFFAOYSA-N 477.895 6.479 0 40 JKAB COc1ccc(NC(=O)Cn2c(=O)c(CNc3ccccc3)cc3ccc(C)cc32)cc1Cl 8757135 WBODFSKHPJVXBE-UHFFFAOYSA-N 461.949 5.223 0 40 JKAB O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1 8789981 VRLKNVUFHCCTHN-UHFFFAOYSA-N 490.346 6.349 0 40 JKAB biogenic CC1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2Cl)CC1 8831758 NJMPJKWFIHCZBC-UHFFFAOYSA-N 472.441 6.510 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)/C=C/c1ccc(C(C)C)cc1 8831985 OQAKCSNPDOWGAK-OVCLIPMQSA-N 454.570 7.402 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)c(F)c1F 8832354 RKSDZGIWBJSBPN-UHFFFAOYSA-N 452.791 5.410 0 40 JKAB COc1cc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc(OC)c1OC 8835343 GAQJCQVOQFLPQV-UHFFFAOYSA-N 491.569 5.264 0 40 JKAB Cn1c(SCC(=O)c2ccc(-c3ccc(Br)cc3)cc2)nnc1-c1ccncc1 8942022 XBRWHDWVSYITTQ-UHFFFAOYSA-N 465.376 5.282 0 40 JKAB OCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 9071055 XVGWJEUHIWIFGV-LADGPHEKSA-N 499.792 5.716 0 40 JKAB COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3cc(Cl)ccc3C)c2cc1OC 9228315 HQTDQADSZCUNHQ-UHFFFAOYSA-N 491.975 5.231 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)c(Br)cc1O 9233281 GQLJPPRBHPCCCN-FZSIALSZSA-N 472.719 5.192 0 40 JKAB CC(C)(C)OC(=O)NCC1CCC(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCCC4)CC1 9266861 SJGSPNUHQGBTRZ-UHFFFAOYSA-N 469.578 5.298 0 40 JKAB Cc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3ccccc3Oc3ccccc3)sc2c1 9273780 SDDPTHLQCDFJCS-UHFFFAOYSA-N 465.578 6.947 0 40 JKAB CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccc(Cl)cc1Cl 9302971 DUNFROLUUCGOIC-UHFFFAOYSA-N 452.363 5.264 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2ccc(C)cc2)cc1 9307133 DDCIQOXCECZPKC-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB COc1ccc([C@@H](O)[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)cc1 9310484 IEEDKELFULDVCX-JFWJKCBCSA-N 459.567 5.833 0 40 JKAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9366170 RUTGPJXYQRXSLS-JLTOFOAXSA-N 482.009 5.595 0 40 JKAB O=C(Nc1ccncc1NC(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 9404730 NOWGMILRKYSAPD-UHFFFAOYSA-N 453.342 5.624 0 40 JKAB COc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 9579525 PRQNVTAIQBWGAZ-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1 9597494 AMUPDLOOTNVWPM-RUZDIDTESA-N 497.624 5.897 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 9599165 JNWMTFNWZMYAOZ-UHFFFAOYSA-N 480.848 6.880 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(F)c1F 9671178 FDPURSLBGCCOOA-LBPRGKRZSA-N 489.910 5.519 0 40 JKAB C[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(c1ccccc1)c1ccccc1 10000238 PMODQHHAYZYZTK-NVLPUFGLSA-N 493.651 5.722 0 40 JKAB O=C1C2=C(CCCC2)[C@H](c2c(-c3ccc(F)cc3)[nH]c3ccccc23)N1Cc1ccc2c(c1)OCO2 10058894 SLNQJSMJQRYXSU-GDLZYMKVSA-N 480.539 6.657 0 40 JKAB C[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10275869 DRHXTDJBWDJIOZ-LSDHHAIUSA-N 471.450 5.323 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1 10357477 VTGUYIVMUFNYHC-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB CCc1ccc(-c2noc(CSc3nnc([C@H](C)N4CCCCC4)n3-c3ccccc3)n2)cc1 11216423 GRMIAPWNCPVUPI-IBGZPJMESA-N 474.634 5.719 0 40 JKAB Cc1cccc(CSc2nc3c(c(=O)n2-c2ccc(OC(F)(F)F)cc2)SCC3)c1 12140606 BBFSMXUJNBRUGT-UHFFFAOYSA-N 450.507 5.380 0 40 JKAB CC1CCN(Cc2nc(-n3nnc(-c4cccc(C(F)(F)F)c4)n3)c3c4c(sc3n2)CCC4)CC1 12551693 SRGWAZKZQTVREF-UHFFFAOYSA-N 499.566 5.073 0 40 JKAB CN1/C(=C2\C=NN(C)[P@]2(=Nc2ccccc2[N+](=O)[O-])N2CCOCC2)C(C)(C)c2ccccc21 12558278 ULWSJERTDOKYAZ-VEJILBAHSA-N 480.509 5.160 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)[C@@H](C)SCc3ccc(Br)cc3)c2C)cc1 12945232 FDNYRHDAMDTXSD-QGZVFWFLSA-N 458.425 5.820 0 40 JKAB Cc1ccc(NC(=O)CN(C)Cn2nc(-c3ccc(F)cc3)n(-c3ccc(F)cc3)c2=S)cc1 13069194 XRZWUCFJCFYZMG-UHFFFAOYSA-N 479.556 5.185 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-n2nncc2-c2ccc(Br)cc2)cc1 13071050 WTMBACFDVAFMBZ-UHFFFAOYSA-N 487.279 5.968 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 13497654 KZKLYIWUJZSFQM-DEOSSOPVSA-N 468.644 5.190 0 40 JKAB COc1ccc(C(=O)N/C(=C/c2cccc3ccccc23)C(=O)Nc2cccc(C)c2)cc1OC 13601754 SXDPVNRZOITCPX-KOEQRZSOSA-N 466.537 5.575 0 40 JKAB COc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 13756390 BYIZDMKQIWXDEF-UHFFFAOYSA-N 464.612 5.599 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)c1C 14126369 LPESKKIABWCQIC-UHFFFAOYSA-N 485.824 5.702 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2C)cc1C 14155070 XAOONBPSYLJDCM-UHFFFAOYSA-N 477.413 5.649 0 40 JKAB COc1ccc2c(CC(=O)NCc3cn(Cc4ccccc4)nc3-c3ccccc3)coc2c1 14502186 DXGPXTMHTBEEBE-UHFFFAOYSA-N 451.526 5.212 0 40 JKAB CC1(C)C[C@](C)(c2ccccc2)c2cccc3c2N1C(=O)[C@]31SCC(=O)N1c1ccccc1 14671864 ZTGXDGPTYCSGSZ-VSGBNLITSA-N 454.595 5.454 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N[C@@H]1CCCc2ccccc21 14806207 LDDMGQPAFXMYFH-UZUQRXQVSA-N 490.028 5.714 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1OC 15224681 AFAJSZSLEGCXRS-RDPSFJRHSA-N 499.792 6.362 0 40 JKAB CCc1ccc(C(=O)[C@@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)c2ccco2)cc1 15306233 BRKKJMCFAKFDAE-AMDXRBSFSA-N 479.326 5.379 0 40 JKAB Cc1cnc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)s1 15860670 BLXQGKPSUPUFLE-UHFFFAOYSA-N 468.604 6.076 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CNc1ccc(Cl)cc1Cl 15911267 UIWPZHYJYSRIGD-UHFFFAOYSA-N 467.349 6.088 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 16035736 DFAQVOANJQRNJX-MRXNPFEDSA-N 455.139 5.023 0 40 JKAB COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(F)cc2)cc1OC 16227296 LTKZSCNZUJGMMA-JOCHJYFZSA-N 480.536 5.234 0 40 JKAB CCCCCCOc1ccc(-c2nc3s/c(=C/c4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc1 16736755 JRBPROPXYLOASF-LHLOQNFPSA-N 497.620 6.117 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)s4)=NN32)c1 16758681 OBSCJLPCEMHXPS-UGKGYDQZSA-N 455.377 6.070 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1OCC 16806284 NVTAFGRPZNKVLT-NRFANRHFSA-N 491.569 5.315 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3c([nH]c4ccccc43)c2=O)cc1 17052080 ZVAYRIHDCLHTFD-UHFFFAOYSA-N 468.582 5.523 0 40 JKAB CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4c(C)cccc4C)nc32)cc1 17315318 LNEDRNGRTAFGNA-UHFFFAOYSA-N 498.655 5.251 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(C(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)c3)nn12 18210613 SPXIHQDNCBATAM-UKTHLTGXSA-N 475.643 5.352 0 40 JKAB COc1ccc([C@@H]2CC(=O)c3cn4nc(SCc5cccc6ccccc56)nc4nc3C2)cc1OC 19816510 KJRZESZDANTNEU-FQEVSTJZSA-N 496.592 5.500 0 40 JKAB O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19827960 YUHWRNINNBKQDV-WYMLVPIESA-N 451.397 5.940 0 40 JKAB Cc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1C(=O)C[C@H](c1cccs1)C2 19913660 PBXMFCZHJCDAIW-XMMPIXPASA-N 494.664 5.671 0 40 JKAB O=C(NCCCc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 19932332 BAWDFCNCEFLNCF-UHFFFAOYSA-N 463.386 5.157 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(C(F)(F)F)cc2)N2CCOCC2)c1C 19938409 SJSWGQRIFVLPOI-HXUWFJFHSA-N 464.509 5.651 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1 20023103 SKLJEKVGQJKPMV-MRXNPFEDSA-N 491.034 5.119 0 40 JKAB O=S(=O)(Nc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 20043990 YWLHPKKBFWDNHW-UHFFFAOYSA-N 498.557 5.220 0 40 JKAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cccc(Br)c2)cc1 20970281 DRHQLRSGTLERSC-QHCPKHFHSA-N 489.373 5.735 0 40 JKAB CCCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nnc1-c1cccc(C)c1 21285516 IZYLUOVPUUCJQO-UHFFFAOYSA-N 466.632 6.097 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)c1 21580169 PWEBZUXPQNCLMX-UHFFFAOYSA-N 474.586 5.544 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 21595404 OJMGMLLXRXRWCG-UHFFFAOYSA-N 481.415 6.830 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccc(C)cc1 22530650 VNZUFGZSIIAQET-HSZRJFAPSA-N 450.604 5.602 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 22532739 HBXQSGPBZGYZJK-XMMPIXPASA-N 466.603 5.201 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3cccc4ccccc34)c2)cc1 22533811 RMLVFHIDIWHWSL-UHFFFAOYSA-N 452.554 6.407 0 40 JKAB CCCCOc1cccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)c1 22707781 NJTBYWVRNMTXGW-UHFFFAOYSA-N 471.605 6.006 0 40 JKAB COc1cccc2sc(N(C[C@H]3CCCO3)C(=O)C3c4ccccc4Oc4ccccc43)nc12 22893948 CNYGXTXGPISEIG-QGZVFWFLSA-N 472.566 5.755 0 40 JKAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(Cl)cc(Cl)cc1Cl 22917745 WDUYHELUTITWLA-UHFFFAOYSA-N 488.846 5.993 0 40 JKAB COc1ccc(-c2c(C)nn3c(Nc4ccc(Br)cc4)cc(C)nc23)cc1OC 23114915 OAAPHHPKGFASTQ-UHFFFAOYSA-N 453.340 5.536 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Nc4ccc(C(C)(C)C)cc4)c23)C1 25460501 ZDGMMSYEKIEUCB-QGZVFWFLSA-N 450.652 5.689 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1C(=O)N1CCCCCC1 26120036 IDNBJBCEODTQLY-UHFFFAOYSA-N 453.029 5.187 0 40 JKAB Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)CSc1nc2ccccc2s1 27525470 BIYPCIRGMQREGT-UHFFFAOYSA-N 494.482 5.956 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 30758919 LLHIQWHVSBLZNN-INIZCTEOSA-N 458.967 5.031 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116662 WKBCRVBSAQYPIT-XCVCLJGOSA-N 469.722 6.268 0 40 JKAB C[C@H]1C/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)c2nc3ccccc3c(C(=O)O)c2C1 32642144 AJWAAEKUJYXWRW-MRPLLJTBSA-N 464.348 7.623 0 40 JKAB CSc1cccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccc(C)cc4n3)c2)c1 33068108 AUDYYXRNYKUBFV-UHFFFAOYSA-N 460.559 5.256 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1Cl)CC2)NCC(F)(F)F 33738166 KENITGITPNDYGG-PTNGSMBKSA-N 474.866 5.210 0 40 JKAB CCCOc1cc(Br)c(/C=C2\C(=O)N(c3ccc(C)c(C)c3)C(=O)N=C2O)cc1OC 33783110 FCEKYZFPYLPERC-YVLHZVERSA-N 487.350 5.370 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)C1=O 34846650 CYNCFAIKMICCOV-MBNTZHJCSA-N 458.605 5.567 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 35828502 NVTAQODLHBKFID-SMIHKQSGSA-N 497.378 5.833 0 40 JKAB Oc1nc(-c2cc(Br)cs2)nc2c1sc1nc(C(F)F)cc(-c3ccccc3)c12 36611353 FWQSZMOXFAECKV-UHFFFAOYSA-N 490.354 7.041 0 40 JKAB O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)/C(=C/c2ccc(Cl)cc2)S1 36633815 ZINXEROGTWIISZ-MQXJPVLKSA-N 478.404 7.451 0 40 JKAB O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O)c1ccccc1 36633819 MTSRLLGLSWCDRC-LADGPHEKSA-N 473.985 5.762 0 40 JKAB CCOC(=O)c1sc(N2N=C3C(Cc4ccccc4)=CCC[C@@H]3[C@H]2c2ccccc2)nc1C 51330499 CYCNITCDIOCQBP-LADGPHEKSA-N 457.599 6.125 0 40 JKAB CC(=O)c1ccc2c(c1)c1c(n2CCN(Cc2ccccc2)Cc2ccccc2)C(=O)CCC1 57447965 CDCFFVBZBHGLND-UHFFFAOYSA-N 450.582 6.065 0 40 JKAB O=C(CSc1nc2ccccc2s1)Nc1cc(Br)ccc1Br 59434853 HYLAQJTYKBOMKN-UHFFFAOYSA-N 458.200 5.552 0 40 JKAB C[C@H]1c2ccc(Br)cc2CN1C(c1ccccc1)(c1ccccc1)c1ccccc1 59702883 HUWRJTHKCYGECM-NRFANRHFSA-N 454.411 7.318 0 40 JKAB CC/C(=C\C=C\[C@H]1C=C[C@@H]2[C@@H](CC)CC[C@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@@H]([C@@H](C)C(=O)O)CC[C@@H]1C 60183239 BAIPOTOKPGDCHA-IKJMDKCVSA-N 493.688 6.849 0 40 JKAB biogenic,in-vitro CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 70691816 VGALEQRDKRZJFD-WLRYUMPGSA-N 476.742 5.712 0 40 JKAB biogenic Cc1c(-c2nnc3sc(-c4ccc(-c5ccc(Cl)cc5Cl)o4)nn23)oc2ccccc12 96194426 MMVJXOLXQFRQIQ-UHFFFAOYSA-N 467.337 7.141 0 40 JKAB CCCc1nc(CSC2=N/C(=C/c3cccs3)C(=O)N2c2ccc(OC)c(Cl)c2)cs1 96988913 LRMOOPZUMUGQTC-WOJGMQOQSA-N 490.075 6.496 0 40 JKAB O=S(=O)(N=[S@](=O)(c1ccccc1)[C@H](F)c1ccccc1Br)c1ccccc1 100258987 MIYACOAPRFDWQW-SIBVEZHUSA-N 468.369 5.333 0 40 JKAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1 102109342 GHYMXFZWDIQGEM-UHFFFAOYSA-N 467.429 5.004 0 40 JKAB O=C(O)[C@@H]1[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)[C@H]2C=C[C@H]1C2 102633400 VSTHWHFJVSIEHO-KFMSBCHRSA-N 496.279 5.722 0 40 JKAB COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2CCc2ccccc2)cc1 102648476 XKUNDOWQMNNCGR-GDLZYMKVSA-N 452.598 7.204 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(N(CC)CC)cc3)CC(O)=C2[C@H]1c1ccco1 102794819 ULAXMDVHJOMESA-URAOTHONSA-N 483.612 7.086 0 40 JKAB CC(=O)N(c1ccc(Cl)c(Cl)c1)c1nc(COC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cs1 103293012 ZEWLVNVOWQJIDS-SOUVJXGZSA-N 453.391 6.004 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1Cc1ccc(Cl)cc1 106688429 SUKNQXDVXLQORK-CFRMEGHHSA-N 493.415 7.233 0 40 JKAB O=C(COC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccc(Br)c(Cl)c1 138928030 BZEPESARAZZZMA-UHFFFAOYSA-N 460.711 5.690 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1 222400605 YJSCQNQNWZNVRD-VCXDHIOWSA-N 489.997 5.036 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NC(C)C)cc1OCC 222545238 VQPIEEKWJRMHPY-HSZRJFAPSA-N 489.056 5.402 0 40 JKAB CCc1cccc(C)c1NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1 222717256 DMPGPMAVVVDXEM-HKWRFOASSA-N 450.560 5.046 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2nnc(-c3ccccc3)s2)ccc1Cl 222749738 HXQGOJSOLUTRAS-UHFFFAOYSA-N 484.990 5.220 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222783720 YOCRQCKQMMQIND-GDLZYMKVSA-N 488.647 5.733 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 222828396 UTDLKSDIMBXFAQ-VWLOTQADSA-N 483.439 5.539 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 222851430 JTSASGCSJFEBHF-SFHVURJKSA-N 452.982 5.204 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccccc1 222911342 JSKMTPZWYIUOFY-NRFANRHFSA-N 492.641 5.037 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC(C)(C)C 223022334 JBSAPMSBJUXETK-KRWDZBQOSA-N 479.448 5.828 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223034018 HBJWFZYUJOPIJM-AREMUKBSSA-N 494.632 5.476 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 223040618 NKCAGIJCSDWUDD-GOSISDBHSA-N 481.489 5.869 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 223119595 CJCIFFAWEKLKAK-AREMUKBSSA-N 460.643 5.086 0 40 JKAB C[C@@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCC2 223191368 RONRIBLZHSCDBL-GOSISDBHSA-N 483.033 5.286 0 40 JKAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223193919 ZKOXACDVDVLVSR-XMMPIXPASA-N 452.957 5.145 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1C 223328789 GTRJPKDQXOVILV-UHFFFAOYSA-N 487.021 5.934 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 223515357 BGWIHRPOUZLUBD-FNZWTVRRSA-N 497.466 6.091 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 223536393 BZGGQRGRTDNALV-IBVKSMDESA-N 497.010 5.413 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223743948 BRGNLMBBTXLEMJ-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB Cc1c(Cl)cnc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)c1Br 223976825 YXEKJWYPUZPNCP-UHFFFAOYSA-N 473.267 6.258 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 224013868 QQZCKVOFLKKAIP-OAHLLOKOSA-N 451.369 5.151 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc2ccccc2c1Br 224256390 WWUCHIFZWFYRQA-QFIPXVFZSA-N 497.433 5.233 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 224320009 NIDIVROTNFIMSY-RUZDIDTESA-N 497.010 5.413 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 224355542 BCRRAVVANDQONA-HSZRJFAPSA-N 477.432 5.547 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 224375942 KSEJVOABHIXDMB-FTJBHMTQSA-N 456.590 6.312 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1 224396265 WGJMTKDWVILVPD-FQEVSTJZSA-N 487.880 5.824 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224446121 NGNVPECYBCFCFS-DHIUTWEWSA-N 459.502 5.356 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 224451109 NQICEKCCYXPIEB-JOCHJYFZSA-N 497.850 5.892 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 224453143 WZOKBYVVRCZSHC-QHCPKHFHSA-N 493.500 6.342 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 224527487 CHIZDSLKEOCFJD-JOCHJYFZSA-N 481.851 6.056 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224778845 HMUBPLAZYIWEQH-GDLZYMKVSA-N 468.641 5.627 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)Nc1ccccc1Oc1ccccc1 224890391 OGQZUOBIWBXNPV-UHFFFAOYSA-N 463.331 6.468 0 40 JKAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)cc1 225089014 VQHKZGDRILNJQG-UHFFFAOYSA-N 487.002 5.087 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 225118538 LXGAKJZYODWKAI-IRXDYDNUSA-N 495.845 5.122 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)s1 225120877 DENBRCUSRLBBEK-RTWAWAEBSA-N 471.051 5.877 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1OC 225183033 BNBFGGKVNPEFPU-CLJLJLNGSA-N 489.645 5.532 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)(C)C 225350973 GKYFAYUVXAOMIX-SANMLTNESA-N 494.676 5.628 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(F)cc1 225596161 KBLVYTOQXMNHRA-SVBPBHIXSA-N 499.615 5.321 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225626365 XLJMNDXALZIIBP-KRWDZBQOSA-N 479.448 5.612 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(OC)cc1 225629985 DNLLVBQOCFNNLH-DVECYGJZSA-N 475.029 5.230 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 225722542 DRJHTZIGRQRSQJ-BTYIYWSLSA-N 469.840 5.911 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225739380 ROZMTURDWFXDLA-NDEPHWFRSA-N 456.630 5.340 0 40 JKAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 225781461 VHXCTLWTFINWQQ-UHFFFAOYSA-N 490.003 6.539 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c2cccnc12 225877674 VUSWGUMTRWSOBD-UHFFFAOYSA-N 473.400 6.407 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1[C@H](C)COC 245283981 PMVMRRUXMIMWPN-RCCFBDPRSA-N 453.608 5.237 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@@H]2O[C@@H]3c4cccc(O)c4O[C@](C)(Cc4ccc(F)cc4)[C@H]3C[C@@H]2C1 257247393 IYVVSTRKZPKAGA-KBMCGHCYSA-N 483.580 5.628 0 40 JKAB C[C@@H](c1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1c(Cl)cccc1C(=O)O 257329925 XMAVCFJQKVOTRV-INIZCTEOSA-N 458.341 5.860 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)cc2)S(C)(=O)=O)c1 260932856 NFHPKGZBQDVPCW-OAQYLSRUSA-N 476.642 5.249 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)C(F)(F)F)[C@H](c3ccc(Cl)cc3)[C@@H]2C1 263632205 ONVSAZJRVSLQAC-OVKCSYJUSA-N 467.318 6.925 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2C)c1 408546110 CHVNUAUNIFRXIX-UHFFFAOYSA-N 476.642 5.508 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(OCC)c(NC(=O)c3ccc(Cl)cc3)c2)cc1 408558326 QOJPZQZJGVXCKC-UHFFFAOYSA-N 487.021 6.134 0 40 JKAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408561252 RMYKUKICQKIVHE-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(CSc2ccc(Cl)cc2)cc1 408566429 NYIPLHXYRASCSH-OAQYLSRUSA-N 481.017 5.793 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3)oc2c1 408575307 UDPBWUXGTYNVGM-DTQAZKPQSA-N 479.561 6.590 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 408581718 AFRACKOJHHROBY-UHFFFAOYSA-N 464.631 5.211 0 40 JKAB O=C(Cn1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)c2ccccc21)Nc1ccccc1 408635241 YNWQYSHWRYXGQP-UCQKPKSFSA-N 469.522 5.639 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccccc3C)cc2)c1 408647601 SSIIOEOQNMBTDL-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1 408663596 ANSOCXLLYQYGGV-UHFFFAOYSA-N 456.498 5.105 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408682899 KGNGVHPYMNNAKQ-JEBQAFNWSA-N 479.791 5.625 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)Nc4ccc(C)cc4)cc3)C(=O)[C@@H]2C1 408683374 MRTODUGUCHBANY-ILBGXUMGSA-N 493.563 5.345 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2cccc(Cl)c2)c1C 408699112 UUKNKSBLQYCZRB-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)N1CCN(c2ccccc2)CC1 408704347 MIEFVYBQILIJPN-HHHXNRCGSA-N 492.044 5.077 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705209 ZTRGXUIOLYPMNP-GDLZYMKVSA-N 499.035 7.034 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)c1ccc(Cl)cc1 408749704 IYKPBNGKVPXVBY-MFRYECHYSA-N 480.998 5.236 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(OCc4ccccc4F)c3)C2=O)c1 408934055 KYFDTOREIKTSOO-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cccc(C)c2)=N[C@@H]1c1ccccc1 408989190 KJPPBRVQNGCBTL-RUZDIDTESA-N 485.609 5.342 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1Cc1ccccc1F 409071961 TUAGNJSRIBGRNZ-CIAFOILYSA-N 471.315 5.804 0 40 JKAB CCCc1sc2nc(SCc3ccc(F)cc3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409119770 QGUAMWHMXGHFCP-UHFFFAOYSA-N 452.620 6.756 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2cccc(Cl)c2)cc1 409125621 DIJZSLJYPSMHJB-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OS(=O)(=O)c1ccccc1 409196427 VCQMXGRKGPEDOF-BKUYFWCQSA-N 497.956 5.159 0 40 JKAB Cc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 409269056 DJHZHZKCAUGGBC-UHFFFAOYSA-N 454.567 5.400 0 40 JKAB Cc1cccc(OCc2nc(-c3ccc(Cl)cc3OCc3ccccc3)ccc2C(=O)O)c1C 585265467 MTSOKMFCSQGBOM-UHFFFAOYSA-N 473.956 6.875 0 40 JKAB COCc1ccccc1CNC(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1 643575577 LRGKGLVGBYHPKT-UHFFFAOYSA-N 489.616 5.092 0 40 JKAB O=C(CCC1CCC1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643581932 HFKKJWKIPOYMAE-MHZLTWQESA-N 454.614 6.211 0 40 JKAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)C2[C@@H]3CCCC[C@@H]23)Cc2ccccc21 2037912820 OCBWPZJBTWMNBP-JWQCQUIFSA-N 467.698 5.192 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(-c4cccs4)nn32)c(OC)c1 645515 SMNGWAKCJXIXHQ-QFIPXVFZSA-N 491.548 5.091 0 40 JKAB COc1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2Cl)cc(OC)c1OC 734153 BTXQUYGIPXBWGQ-UHFFFAOYSA-N 460.313 5.503 0 40 JKAB CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc2c1CC[C@@H](C(C)(C)C)C2 845157 ARYLZUCNAYNXCA-CYBMUJFWSA-N 471.545 5.238 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccc(Cl)c1Cl 900421 ROONWFPSNPZNCN-UHFFFAOYSA-N 464.321 6.262 0 40 JKAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccco1 905371 ZVXNUFOZJOAHKO-UHFFFAOYSA-N 454.939 5.310 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)S(=O)(=O)c2ccc(F)cc2)c1 923884 FPJBTQPDTOIZNQ-UHFFFAOYSA-N 478.589 5.026 0 40 JKAB O=S(=O)(c1ccc(-c2csc(Nc3ccc(Cl)c(Cl)c3)n2)cc1)N1CCCCC1 1058182 LLYFSNAZLFWIKD-UHFFFAOYSA-N 468.431 6.035 0 40 JKAB COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(Cl)cc3)nc2c1 1078723 SHSKPPVNROWPSZ-UHFFFAOYSA-N 475.357 5.490 0 40 JKAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2c(C)cc(Br)cc2C)cc1C 1104708 UNKOURXGVMPDRD-UHFFFAOYSA-N 459.413 5.303 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3OC)nnc2-c2ccccc2)cc1 1222360 PKPJFLCVFNPVAZ-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccc(OC)c(OC)c1 1447894 HDYVEQGSRRWZTL-UHFFFAOYSA-N 488.492 5.030 0 40 JKAB biogenic CC(=O)Nc1ccc2c(c1Br)Cc1c-2cc(Br)c(N)c1Br 1662418 CJHYXSUCCHFYSU-UHFFFAOYSA-N 474.978 5.086 0 40 JKAB CC[C@H](OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)c1ccccc1 2079100 QNCNODULADDXDD-MHZLTWQESA-N 472.544 6.782 0 40 JKAB Cc1ccc(C2=N/C(=C/c3ccccc3OC(=O)c3ccc(Br)cc3)C(=O)O2)cc1 2188242 DNHLKDIGMHOCIT-XSFVSMFZSA-N 462.299 5.321 0 40 JKAB Cc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2cccc(Cl)c2)cc1 2215745 IVVOJBFFVMLEKG-UHFFFAOYSA-N 460.817 7.495 0 40 JKAB COc1cccc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 2236773 NTRXCWPREMJQHA-AREMUKBSSA-N 499.563 5.224 0 40 JKAB Brc1cccc(-c2nc3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c1 2247317 ZJFWSGGLSBFRRC-UHFFFAOYSA-N 493.364 7.191 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)CCNC(=O)OCc3ccccc3)c(Cl)cc12 2395780 UHSAOLPDTYDDDS-UHFFFAOYSA-N 457.910 5.011 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 2480391 XARAEQXJUYBDNT-HXUWFJFHSA-N 495.000 5.293 0 40 JKAB Cn1c(S[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)nnc1-c1ccncc1 2616552 UTAHWFCHNRDICQ-LJQANCHMSA-N 469.492 5.368 0 40 JKAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccccc1Nc1ccc(SC(F)F)cc1 2627675 JIQSSXHPKRPQBZ-UHFFFAOYSA-N 452.482 6.266 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4)cc3N2)cc1OC 3011041 ATBKUNVBYWCIHQ-KXBFYZLASA-N 480.874 5.466 0 40 JKAB Cc1cccc(C)c1NC(=O)C1(N(C)C(=O)c2cc(-c3ccccc3)nc3ccccc23)CCCC1 3143251 LJIAAPFGDDDUSG-UHFFFAOYSA-N 477.608 6.542 0 40 JKAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Oc1ccccc1Cc1ccccc1 3248876 GCSQQTYMKLXDSF-KNTRCKAVSA-N 475.610 5.461 0 40 JKAB O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 3262075 MCPFUELKINTCDG-UHFFFAOYSA-N 497.979 7.732 0 40 JKAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)Cc1coc2cc(C)c(C(C)C)cc12 3309772 OFVNGHADCIKUMD-UHFFFAOYSA-N 473.573 5.906 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccc1 3425123 HQZNAWAGFOXLHD-QGZVFWFLSA-N 471.384 6.282 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 3656081 VJBDSRNMGXFBCX-SANMLTNESA-N 483.520 5.364 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1Cc1c(F)cccc1Cl 3769378 HXHSBUGJUADANS-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)cc(OCC)c1OCC 4180156 CKCMVGBZFTXUBA-UHFFFAOYSA-N 460.534 5.177 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1 6157344 GHHLCSFINIMJGE-UHFFFAOYSA-N 499.423 5.904 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2-c2cccc(Cl)c2)cc1 6245413 DRPPUWVACXWKNF-UHFFFAOYSA-N 492.048 6.189 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2-c2ccc(C)cc2)cc1 6280070 GIHXWMYREAQCGQ-UHFFFAOYSA-N 489.576 5.260 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccc(Br)cc1 6474668 KMXFQYQBAOOOFQ-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N[C@H]2CCCC[C@@H]2NC(=O)COc2cc(C)ccc2C(C)C)c1 8399870 IHUHUHFOTKKZHW-UIOOFZCWSA-N 494.676 5.552 0 40 JKAB CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)/C=C/c4ccccc4)cc3s2)c1C 8438443 YKUPXXJMAVRWTI-JLHYYAGUSA-N 486.662 7.368 0 40 JKAB Cc1ccc(C)c(C(=O)N(C(=O)c2cc(C)ccc2C)c2nc(-c3ccccn3)cc3ccccc23)c1 8451282 JWYIDKRIVPUUNG-UHFFFAOYSA-N 485.587 7.018 0 40 JKAB O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)C(Oc1ccccc1)Oc1ccccc1 8767571 JAUXIBZZNHVWHR-UHFFFAOYSA-N 470.912 6.571 0 40 JKAB O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2oc3ccccc3c2c1 8815680 UODGMMIOZIZSKA-UHFFFAOYSA-N 459.367 6.424 0 40 JKAB Cc1cc(O)c(-c2[nH]nc3c2[C@H](c2cccc(O)c2)N(Cc2ccc(F)cc2)C3=O)cc1Cl 8845384 XRFRYKQKWOXEPQ-DEOSSOPVSA-N 463.896 5.334 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)cc1 8868937 DEQBNDCQMSCUMZ-UHFFFAOYSA-N 482.492 5.669 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1 8894543 NFPBRICQWXMMMI-UHFFFAOYSA-N 487.629 5.768 0 40 JKAB COc1ccc(CCN2C(=O)N(c3ccccc3)[C@H](N(O)C(=O)Nc3ccccc3)C2(C)C)cc1 8926039 SVLBRKFNFYBTET-XMMPIXPASA-N 474.561 5.208 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 8926523 YUUOQCRGNMUDQD-UHFFFAOYSA-N 476.476 5.675 0 40 JKAB CCc1ccc(OCc2nnc(SCc3nc(O)c4oc5ccccc5c4n3)n2CC(C)C)cc1 8985163 ZANAXLIJIGYLNE-UHFFFAOYSA-N 489.601 5.763 0 40 JKAB COc1cccc2cc(C(=O)Nc3nc(-c4cccs4)c(C)s3)/c(=N/c3ccc(C)cc3)oc12 9059432 MXAFJJWOLWXTOQ-RFBIWTDZSA-N 487.606 6.728 0 40 JKAB Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)CC2)cc1 9063151 GUVDSQHBPRTISU-UHFFFAOYSA-N 491.657 5.263 0 40 JKAB FC(F)(F)C(Oc1nc(N2CCCCC2)nc(N(c2ccccc2)c2ccccc2)n1)C(F)(F)F 9113832 ABEBQHAGYXQEJP-UHFFFAOYSA-N 497.443 6.204 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(Nc3ncnc4c3oc3ccccc34)cc2)CC1 9266223 FIBJPWRDXXEMGE-UHFFFAOYSA-N 483.959 5.735 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1Cl)c1c(ncn3nc(-c4ccccn4)nc13)O2 9266510 FZCSQZJMCFIWPI-JOCHJYFZSA-N 491.942 5.620 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccccc1 9275555 JNSDKMDSUNCWSL-HMAPJEAMSA-N 462.958 5.088 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3ccc(Cl)c(Cl)c3)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 9293264 HMFSWPSVGQDBLL-YADHBBJMSA-N 482.758 5.846 0 40 JKAB CCOc1ccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccccc2)cc1 9296228 NOHHKVVFSIWJTD-UHFFFAOYSA-N 451.979 6.158 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCc2c(F)cccc2F)cc1 9309354 UCBXVADGAJZCRJ-UHFFFAOYSA-N 453.514 5.734 0 40 JKAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2c(F)cccc2Cl)cc1 9391295 VQVSBYCZKSZGFW-QFIPXVFZSA-N 485.939 5.324 0 40 JKAB Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)Cn1c(C)cc(C)nc1=O 9434658 DMUHTGMBIFESBQ-RUZDIDTESA-N 463.581 5.518 0 40 JKAB CCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)c1 9452275 FUIVCZNLHVAKFV-UQQQWYQISA-N 478.577 5.098 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)cc1 9465580 UORNETIWKDGYGY-UHFFFAOYSA-N 452.555 5.523 0 40 JKAB C[C@@H]1CC2=C(N=C3SC=C(c4ccc(F)cc4)N3[C@H]2c2ccccc2)/C(=C\c2ccccc2)C1 9479523 GTORHARCWNGCHA-CCJCBBRUSA-N 464.609 8.051 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccc2c(c1)OCCO2 9545802 WWXUGXNLHHYKSO-UHFFFAOYSA-N 492.988 5.149 0 40 JKAB CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)COc2ccc(Br)cc2)c2ccccc21 9553797 XUWYQNFEYLXPEG-CJAUYULYSA-N 493.401 5.748 0 40 JKAB O=C(CNC(=O)C1CCCCC1)O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 9661745 ZQNJEWNNIZTFNN-OAQYLSRUSA-N 496.913 5.278 0 40 JKAB O[C@@H](CN1CCCCCC1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 9783139 YWPOKGIPCWDVRZ-NDEPHWFRSA-N 474.648 7.365 0 40 JKAB Cc1sc2nc(-c3cccc(NC(=O)CN(C)Cc4ccc(Cl)s4)c3)[nH]c(=O)c2c1C 9813063 GZYOEDIJNRXSFO-UHFFFAOYSA-N 473.023 5.054 0 40 JKAB COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1 9907705 BQIXSKQGYVNQPO-UHFFFAOYSA-N 455.539 5.328 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1N1CCOCC1 9933569 JIORDXMSPVYPLS-UHFFFAOYSA-N 479.385 5.474 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10372184 ULAAQFNBEANGKD-UHFFFAOYSA-N 479.385 5.221 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 12192653 LQFNSJNCGZXHES-PXJZQJOASA-N 491.031 7.550 0 40 JKAB CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1 12411759 VUKJILLDBZDVEJ-VJHXRWNGSA-N 474.689 6.564 0 40 JKAB biogenic Cc1ccccc1N(C(=O)Cc1c[nH]c2ccccc12)[C@H](C(=O)NC1CCCCC1)c1cccs1 12475639 VCFUGBQJKWQLCR-NDEPHWFRSA-N 485.653 6.304 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc3c(c2)CCN3C(C)=O)nc2ccc(C(F)(F)F)cc21 12520528 UMTGXWXBEHNLKO-UHFFFAOYSA-N 476.524 5.105 0 40 JKAB CCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc(N(CC)CC)cc1 12529164 MCXWKIKKCJGGFM-SANMLTNESA-N 497.643 5.792 0 40 JKAB FC(F)(F)c1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c1 12575891 FGLPINCXWARKBB-RDPSFJRHSA-N 452.432 5.719 0 40 JKAB CCN(C(=O)COC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12)C1CCCCC1 12600849 VKKUUNAVZALHMA-UHFFFAOYSA-N 464.993 6.202 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)N2CCCC[C@H]2CC)nnc1-c1cccnc1 12619878 WFSJPAIGWOKEEC-JOCHJYFZSA-N 463.651 5.337 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1 12644400 OVPQYXKTOGBCTL-UHFFFAOYSA-N 496.607 6.014 0 40 JKAB Cc1ccc(NC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1S(=O)(=O)N(C)C 12682156 CWCZQLHLPRNIPX-UHFFFAOYSA-N 489.597 5.139 0 40 JKAB COc1ccc2nc(NC(=O)CSc3ncnc4scc(-c5ccc(F)cc5)c34)sc2c1 12711829 HTYGLTZMNOTHTB-UHFFFAOYSA-N 482.587 5.847 0 40 JKAB CC(=O)Nc1ccc(NC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2C)c(C(F)(F)F)c1 12795341 WBJCXRIIVOBQLL-PKNBQFBNSA-N 490.913 5.831 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)CN=C(c2ccc(F)cc2)c2c1sc1c2CCCC1 12834005 QXVVPONIJSERMP-UHFFFAOYSA-N 475.589 5.206 0 40 JKAB COc1ccc(-c2nc(-c3cc(C)n(-c4c(C)n(C)n(-c5ccccc5)c4=O)c3C)cs2)cc1 13039059 ULLYBVDSEFSZNA-UHFFFAOYSA-N 470.598 5.691 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N[C@H]1CCSc2ccccc21 13108310 FSWWMEORMQYDKT-QHCPKHFHSA-N 455.583 5.574 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc(OCC)c1OCC 13109819 DCBWZXNWKSTHFP-UHFFFAOYSA-N 476.289 5.916 0 40 JKAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(-c2ccc(F)cc2)s1 13110133 HXJCEQIEZLOQNV-UHFFFAOYSA-N 464.518 5.437 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)[C@@H](c3ccc(Cl)cc3)C(C)C)cc2)cc1C 13110192 HWIOZBGHLJVNEU-RUZDIDTESA-N 486.033 6.127 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c(C)n1C[C@H]1CCCO1 13141831 YLBIRRJPVJRMGH-LJQANCHMSA-N 474.582 5.600 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc(-c3ccco3)n2C2CCCCC2)cs1 13165112 OFTZSAMFAKWPMJ-UHFFFAOYSA-N 479.631 6.477 0 40 JKAB CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@H](O)C[C@]12O 13407582 ZAEXAXAPTAFPCD-ZUDBDWLZSA-N 462.715 6.125 0 40 JKAB COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2ccc(C)cc2)c1C 13424285 KEKOMVWDTSEIBY-UHFFFAOYSA-N 466.603 5.559 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(CCc1cccc(C)c1)Cc1cc2cc(C)ccc2[nH]c1=O 13494561 DVCIZVVAOTYIFS-RUZDIDTESA-N 472.637 5.082 0 40 JKAB COc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13496692 KCOBLMTURCNGPX-LJAQVGFWSA-N 499.586 5.691 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)cc2c1 13499209 DSOLKGOHEQYZHR-UHFFFAOYSA-N 460.599 5.098 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499314 KTQNLGCAUMKZFE-MHZLTWQESA-N 484.648 5.547 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500095 DEYLNVKHYQZBOH-JOCHJYFZSA-N 450.631 5.254 0 40 JKAB O=C(Oc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1)c1ccc(F)cc1 13566864 YHQTVZAVGJFLEV-MOSHPQCFSA-N 453.878 5.939 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCCCC1)C(c1ccccc1)c1ccccc1 13576346 LLWUDBNXMGYPDJ-LJAQVGFWSA-N 493.651 5.866 0 40 JKAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc(C)c1Br 13683686 WTBBUDHXZQYDEC-UHFFFAOYSA-N 467.363 5.013 0 40 JKAB CCc1ccc(-c2csc(NC(=O)c3cc4ccc(O)cc4o/c3=N\c3ccccc3)n2)cc1 13941762 PSAGKTWYUSROLH-SGEDCAFJSA-N 467.550 6.309 0 40 JKAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(-c2ccc(Cl)cc2Cl)o1 14272464 TZOMAXYWSUNYPX-UHFFFAOYSA-N 465.361 7.782 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c(F)c1F 14272644 FKPJAXOIAGSJSV-UHFFFAOYSA-N 468.765 6.105 0 40 JKAB CCN(CC)c1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cc1 14356839 GFKBOJSXCZROMV-UHFFFAOYSA-N 472.010 5.548 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 14396640 PEQNGGYNDLEOSM-QGZVFWFLSA-N 480.973 5.700 0 40 JKAB COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 14399874 QMBRLYCKGFBMPR-UHFFFAOYSA-N 490.581 5.447 0 40 JKAB CCC(=O)N1c2ccccc2[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1C 14607278 UUKVGLNMINHDGO-UUOWRZLLSA-N 469.006 5.812 0 40 JKAB COc1cccc(C2(c3cccc(OC)c3)C[C@@H]2C(=O)Nc2cccc(Br)c2)c1 15188711 MXHBPDOGJCSNQG-JOCHJYFZSA-N 452.348 5.411 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1c(C)cc(C)cc1C 15783747 CBJAGAMHZJCJDZ-NOZRDPDXSA-N 496.636 6.094 0 40 JKAB CCc1ccc(Cc2cnc(NC(=O)C3=Cc4cc(Cl)cc(OC)c4OC=C3)s2)cc1 15838703 YNWJKGPYXQDHMO-UHFFFAOYSA-N 452.963 5.887 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cc4c(cc2Br)OCO4)N3)C1 15946168 XQONNLNYOCJVEC-NSPYISDASA-N 477.424 6.209 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CC[C@H](C(C)(C)C)C3)c1 15946724 SJYDANFPSQTXSG-SFHVURJKSA-N 453.652 5.494 0 40 JKAB COc1cccc(OC)c1C(=O)P(=O)(C[C@@H](C)CC(C)(C)C)C(=O)c1c(OC)cccc1OC 16124878 LFOXEOLGJPJZAA-KRWDZBQOSA-N 490.533 6.137 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C 16347272 NGXLMKDIBCHQCU-MDZDMXLPSA-N 452.341 6.506 0 40 JKAB CCCCCC1CCC(c2ccc(OC(=O)c3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1 17729679 SNJIAMQPFZLCFA-UHFFFAOYSA-N 474.729 9.834 0 40 JKAB COc1ccc(Br)cc1CN1CCC[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 20037565 DZMGSZPDWIUFGW-QFIPXVFZSA-N 485.466 5.151 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 20140160 DXDRBHJVYJIROH-UHFFFAOYSA-N 458.297 6.267 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccc(Cl)c(Cl)c1 20152104 HAXMWFVVWWJCEM-UHFFFAOYSA-N 455.750 5.526 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1 20766969 YHGJUDDGMYSITA-UHFFFAOYSA-N 466.578 5.562 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1ccc(OCc2ccc(Cl)cc2Cl)cc1 22110583 YBIFJXQXSUPSJJ-UHFFFAOYSA-N 487.412 6.246 0 40 JKAB COc1cccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(C(F)(F)F)cc3)n2)c1 22134079 OIXCGPGOGAYAMK-UHFFFAOYSA-N 482.505 8.172 0 40 JKAB CN(C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)C1CCCCC1 22429651 PILCGPYOHNFDTK-UHFFFAOYSA-N 488.959 5.345 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(CN2CCCc3ccccc32)cc1 22509354 ATYFTJDWBBANBI-UHFFFAOYSA-N 468.984 7.337 0 40 JKAB CCc1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)cc1 22628593 HHFDAFNBCPSSHP-UHFFFAOYSA-N 452.630 5.930 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(Cl)c1 23351945 QTIPSIRLRKSVMG-CHWSQXEVSA-N 450.395 5.031 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4cccc(C)c4nc3Sc3ccc(C)cc3)C(=O)O2)cc1 27572920 YIEODAAFJGQGKO-LFVJCYFKSA-N 466.562 6.356 0 40 JKAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 30849661 WMJGNDPWPONZMG-HNNXBMFYSA-N 493.412 5.763 0 40 JKAB COc1ccc(Nc2nc(CSc3nnc([C@@H](C)N(C)C)n3-c3ccc(F)cc3)cs2)cc1 32691301 RLZCTNLYAJHLFH-OAHLLOKOSA-N 484.626 5.530 0 40 JKAB CCc1ccccc1NC(=O)[C@H](C)Sc1cc(C)c2cc(S(=O)(=O)N3CCCC3)ccc2n1 33087627 XNUGMKDQTWIZEE-SFHVURJKSA-N 483.659 5.009 0 40 JKAB COc1cccc(CN2CCc3nc(SCc4nc(-c5ccc(C)cc5)oc4C)nc(O)c3C2)c1 33287168 IBLIVCJAVFJLDU-UHFFFAOYSA-N 488.613 5.313 0 40 JKAB Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3o2)c1 33536477 VYTSJAMAYADVDM-UHFFFAOYSA-N 498.520 6.098 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Cl)cc2Cl)cc(I)c1OCC 35177926 ZHASIIPIYKKISR-UHFFFAOYSA-N 480.129 5.648 0 40 JKAB Cc1ccc(NC(=O)CC2(CC(=O)N3CCN(c4ccc(F)cc4)CC3)CCCC2)cc1Cl 35212004 MRQZBQYAVAWGEG-UHFFFAOYSA-N 472.004 5.415 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2)c1ccc(Cl)cc1Cl 35352273 CKQWUYREXZNNTE-QINSGFPZSA-N 494.399 7.130 0 40 JKAB COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)Nc4ccc(C)cc4Cl)c3c2=O)cc1 35399713 IVUQOVLKSXHPDB-UHFFFAOYSA-N 486.959 5.009 0 40 JKAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(Cc4ccc(F)cc4Cl)c3c2=O)cc1 35400641 WEGMIINDAZVKFM-UHFFFAOYSA-N 461.924 5.557 0 40 JKAB C[C@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)N3CCN(c4cnccn4)CC3)c2C1 40050001 YKVXTDYEUWNDTH-HFBCPUAESA-N 475.596 5.110 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CNC(c1ccccc1)c1ccccc1 57364149 KHZCSEGGDZVCOQ-UHFFFAOYSA-N 470.594 5.910 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1 57489301 IQZWIRWKCVSTPH-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1cc2ccccc2o1 59559107 DXDKODAXQPBQJZ-UHFFFAOYSA-N 488.588 5.021 0 40 JKAB COc1cc(OC)cc(-n2c(SCc3ccc(F)cc3Cl)nc3ccccc3c2=O)c1 67258654 MWEVHOOPYOHYKF-UHFFFAOYSA-N 456.926 5.488 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2ccc(F)cc2)nc1 67294825 YTLGONMSGDDTSB-ROMGYVFFSA-N 452.283 5.523 0 40 JKAB CCOc1cccc([C@H](C)NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C(F)(F)F)c1 68788160 OTRNVWZNNNWWEJ-ZDUSSCGKSA-N 471.401 5.800 0 40 JKAB CCOc1cc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc(OCC)c1OCC 72333552 CXMFGKHLLJPNDZ-UHFFFAOYSA-N 468.623 5.517 0 40 JKAB Cc1cccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3cccc(C)c3)C2)c1 89669387 SUHFYJKVLWANLA-GDLZYMKVSA-N 489.022 7.923 0 40 JKAB O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)NCc1ccc(-c2nc3ccccc3s2)o1 89878643 VXSOXKVXRCNJIV-LJQANCHMSA-N 469.975 5.329 0 40 JKAB O=C(/C=C/c1cccs1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 96398793 YIBDAZBLSVXIOG-GBIJXIHSSA-N 493.459 7.891 0 40 JKAB CC(=O)Nc1ccc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)cc1 96504073 BTJNBULSENHTKJ-MUYXDOLNSA-N 475.570 5.746 0 40 JKAB C/C(=C\C(=O)Nc1ccc(Cl)cc1Cl)NCCNc1ncc(C(F)(F)F)cc1Cl 100095605 IKYUKHNSRYPBNM-UXBLZVDNSA-N 467.706 5.605 0 40 JKAB CC(C)c1ccc(N(C(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c2nc3ccccc3s2)cc1 101098483 UABPNDOKXXEXFR-OYRHEFFESA-N 475.614 5.650 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc12 102148615 VFHZQYVIOFVOIY-IWCQGFGOSA-N 472.010 5.147 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1ccc(Br)cc1 102706789 RQHFDMPZWSUWKG-DSITVLBTSA-N 499.364 5.653 0 40 JKAB CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl 108023823 TWJALHLETKGBFC-HXUWFJFHSA-N 471.026 5.444 0 40 JKAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 108117134 UCBAAWAZNTZREQ-UHFFFAOYSA-N 478.492 5.086 0 40 JKAB C[C@H](NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)[C@@H]1C[C@H]2CC[C@H]1C2 110500462 VCTLWRVWJKWCLW-ZUZVDDSBSA-N 451.570 6.240 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(CC)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 113933299 IQUKCWTYWLHHEV-UHFFFAOYSA-N 484.643 5.204 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](OC(=O)c5ccc(Br)o5)CC[C@@]43C)[C@@H]1CCC2=O 118935487 AEFCGVLOWYXNQU-WOMXMMJISA-N 463.412 6.179 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cc(Cl)ccc3C)cc2)cc1 138660691 ZPHZVWJXINQKKC-UHFFFAOYSA-N 496.947 5.350 0 40 JKAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1 197510191 WLZHUICBUFOUCC-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 222481329 SVBKSTYPMBLRBR-RNWIMVQKSA-N 486.656 5.939 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 222736306 WNUZHJAFEWLFRA-JOCHJYFZSA-N 465.421 5.321 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 222741527 VLWSBXCFTSGMJR-RUZDIDTESA-N 483.439 5.539 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 223026839 BLIPQXKBLVEBQL-LSDHHAIUSA-N 471.812 5.358 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)Cc2ccccc2)cc1 223062702 WMXQTBVNELMAPD-SSEXGKCCSA-N 476.620 5.494 0 40 JKAB CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223427819 DHOFPKZWEZYSNX-MUUNZHRXSA-N 493.047 5.586 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 223815592 WRHKZGHMEWKYES-XMMPIXPASA-N 450.554 5.081 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 223818457 CZZGMSFOGCFJSA-QFIPXVFZSA-N 481.489 6.118 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223933813 BQTDDWUCKHZOJH-XMMPIXPASA-N 493.475 6.219 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1C 224279183 BPLRRPRBFZVMTR-ZEQRLZLVSA-N 460.006 5.715 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)c1 224313965 FXASMIFRFFOEEG-BJKOFHAPSA-N 460.006 5.715 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 224376030 KSEJVOABHIXDMB-CLJLJLNGSA-N 456.590 6.312 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 224446399 KWYVZFLXCPELTO-XZOQPEGZSA-N 484.383 6.965 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)/C(=C/c1cccs1)NC(=O)c1ccccc1 224478352 RPFJWKQEZYFTSH-STZFKDTASA-N 491.465 5.875 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1c1ccc(Br)cc1 224503669 MAGOLPBTTUCPDN-PKTZIBPZSA-N 481.463 6.328 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1COc1ccc(C(C)(C)C)cc1 224523733 REPGWAIGRSEDGF-UHFFFAOYSA-N 461.558 6.001 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccc(Cl)c(C)c1 224549738 MUALKGZIRDZMPL-UHFFFAOYSA-N 493.047 6.205 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1CSc1ccc(C)cc1 224664097 PFBWYCXXLHOVRT-UHFFFAOYSA-N 469.606 7.731 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(Cl)s3)cc2)cc1 224692981 VAMREPWPBYDUKG-BJKOFHAPSA-N 478.042 7.074 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)S(C)(=O)=O)c1C 224746331 JVZMPLBWHZZGQW-UHFFFAOYSA-N 484.621 5.774 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)c1 224855575 LNSZIVUXIOFONP-RPBOFIJWSA-N 456.571 5.067 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1 224866154 IPYIFXFRARGDIV-DNQXCXABSA-N 494.041 6.670 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)nc1 225036937 JMHFCGPMBQYWKG-IZZNHLLZSA-N 468.630 5.050 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225126126 AUGORTYLLWIPFF-NDEPHWFRSA-N 488.603 5.076 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 225229245 JNDPABPYHUKZJM-LJAQVGFWSA-N 468.641 5.708 0 40 JKAB CC(C)(Cc1ccccc1)NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 225287231 ANMOFRMXIPTXMM-AREMUKBSSA-N 479.045 5.865 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(F)cc1 225346705 KQEAQVFJWDDRDC-VWLOTQADSA-N 486.653 5.324 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 225353313 OPJCVMXFVKNCHI-XMMPIXPASA-N 473.082 5.731 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 225355178 IMJFGSPVZRYQBK-HSZRJFAPSA-N 487.427 5.859 0 40 JKAB Cc1ccc([C@H](NC(=S)Nc2ccc(CSc3ccccc3)cc2)c2ccccc2)cc1 225509846 QRSAOKVAWFXZEG-HHHXNRCGSA-N 454.664 7.363 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 225516747 IFAYJIUFJKZWIR-GIGWZHCTSA-N 470.657 6.239 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)s2)c1 225623681 JHJKAWHEZACFMJ-XZOQPEGZSA-N 450.633 5.070 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)cc1 225691657 VOMOVIRFUALHPU-RRPNLBNLSA-N 499.615 5.321 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 225748513 QXENXDYRQYDFFX-VFNWGFHPSA-N 469.840 5.911 0 40 JKAB Cc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225972228 NZNAIVJSOCUBHI-UHFFFAOYSA-N 457.647 5.146 0 40 JKAB C[C@H]1CCC[C@H](C)N1CCCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 257209046 BOTISNOPPHCPMC-GOTSBHOMSA-N 466.641 5.601 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H](C(=O)c2cccc(Cl)c2)[C@H](c2cccc(F)c2)N1 257222504 DTNJSNPIOVOKRI-ZJXALWQWSA-N 481.011 5.466 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257223235 DWMIJUWHDKSLCZ-HXUWFJFHSA-N 461.562 5.856 0 40 JKAB Cc1ccc2nc(O)c(CN(Cc3ccccc3)C(=O)COc3ccc(Cl)cc3C(=O)O)cc2c1 257293519 QPVLJNIGBKZWTE-UHFFFAOYSA-N 490.943 5.208 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)Cc4c[nH]c5ccccc45)C[C@@H]3C[C@@H]21 257310221 UEFUMCYOSRLSHA-KRGUTBOHSA-N 498.667 6.603 0 40 JKAB CC[C@@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(C)c(C)c1)S(C)(=O)=O 260808025 DWJMJJQRUPWCGD-GOTSBHOMSA-N 472.651 5.047 0 40 JKAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)cc1 408547851 NWZOSJQTUNIHJF-HXUWFJFHSA-N 468.644 5.389 0 40 JKAB Clc1cc(NCc2ccc(OCc3ccc(Br)cc3)cc2)ccc1Br 408554222 CLEGNZHYJSGJPJ-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1Cl 408588326 FORQYJXUITUMBP-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1 408673474 SKTNISNOJMHBHC-UHFFFAOYSA-N 477.358 5.627 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccccc2Sc2ccccc2)cc1 408675605 JMSYTIULFUMJKS-UHFFFAOYSA-N 492.600 6.978 0 40 JKAB COc1ccc(CN(C)C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703169 DWANFHYVWGTHKW-SANMLTNESA-N 481.017 5.395 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Br)cc3)cc2-c2cccc3ccccc23)c1 408724248 IVSIYQDMTQGWNZ-UHFFFAOYSA-N 482.381 7.016 0 40 JKAB Oc1c(Br)cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)cc1Br 408986699 DAJKDSJTPMQLLA-UHFFFAOYSA-N 470.186 5.563 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C/c1ccc(OC(=O)c2c(F)cccc2F)cc1 409010921 GGWMXUBHIMJXDT-YBFXNURJSA-N 484.252 5.291 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)s2)C(=O)N1Cc1ccc(Cl)cc1 409016419 IPGHHRGNFGFLBU-WQRHYEAKSA-N 478.447 7.443 0 40 JKAB Cc1ccc(C)c(NCc2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)c1 409109356 CBUMFUKCNUDZGY-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB Fc1cccc(COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Br)c1 409118785 QVINXPLBQYMYOH-UHFFFAOYSA-N 478.361 7.572 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3cccs3)c3c(CC)cccc23)C1=O 409131331 IPEBFCAARIZWSP-NDENLUEZSA-N 467.616 5.028 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1CC1CCCCC1 409137688 YBCZCBPSLQMVAL-WSDLNYQXSA-N 476.425 7.189 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc(Br)c4)C3=O)o2)cc1 409161104 WLYCTMWAPCSNMJ-CIAFOILYSA-N 482.355 6.148 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O 409177633 BGPHPKXVBYUBRV-LPYMAVHISA-N 480.973 5.875 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(c2ccc(Cl)cc2)C1=O)Nc1ccccc1 409195434 UJVFSOFQJNNXIX-KGENOOAVSA-N 464.930 5.598 0 40 JKAB CCOc1ccc(-c2nc(NC(=O)CCC(=O)c3ccc(Oc4ccccc4)cc3)sc2C)cc1 409198463 AWHCSPYJLQCXCO-UHFFFAOYSA-N 486.593 6.911 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(C)cc1 409391317 MYMFLKGPOBBQQE-UHFFFAOYSA-N 492.519 5.165 0 40 JKAB COc1cc(Br)cc2c1OC(C)(C)[C@H]1C[C@H](C(=O)O)[C@H](CCc3ccccc3)O[C@H]21 585265183 XYPYQBBAMBNZLZ-MCNSAMFCSA-N 475.379 5.409 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(F)cc2)CO[C@H]1c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1 585291619 ATPZILZDSKHAIA-LOMAHXHCSA-N 491.559 6.089 0 40 JKAB CN1CCOc2ccccc2CCCC[C@]2(CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)C1=O 643561271 DFUFMGTWRIDQIU-AREMUKBSSA-N 488.550 5.192 0 40 JKAB CCCN1CCCCCCCN(C(=O)CCOC)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582871 DEJZRBSOBWKWSL-NOZRDPDXSA-N 458.643 5.058 0 40 JKAB CCN1CCCCCCN(C(=O)CC2CCN(C)CC2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582956 VYOSPLWGRVCVOY-VWLOTQADSA-N 485.713 5.077 0 40 JKAB COc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)cc1OC 663652 HWWKGQOWZHPHDF-UHFFFAOYSA-N 458.461 5.813 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)c3ccc(OC)cc3)n2-c2ccccc2)cc1 786280 NBOVRPJCAPEKOG-UHFFFAOYSA-N 474.586 5.262 0 40 JKAB CC[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)Nc1cccc2ccccc12 846186 URJADWRHHSFWQH-DEOSSOPVSA-N 481.552 5.248 0 40 JKAB COc1ccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1Cl 851941 AKBQROXGFMQGRG-ZZXKWVIFSA-N 475.564 5.534 0 40 JKAB COc1ccc(-n2c(CNc3ccc(Cl)cc3)nnc2S[C@@H](C)C(=O)Nc2ccccc2)cc1 900475 GDBQMRPPJOLGPU-KRWDZBQOSA-N 494.020 5.661 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)Cc1cccs1 922516 UUMIPRQSMQGDNO-AREMUKBSSA-N 462.615 5.215 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3cccc4cccnc34)n2-c2ccccc2)cc1 1222348 HETGIBGJASXKFY-UHFFFAOYSA-N 481.581 5.434 0 40 JKAB CCOC(=O)N1CCN([C@@H](c2ccc(F)cc2)c2cc(CC)sc2NC(=O)c2ccccc2)CC1 1298710 VPAZEYKXPJCUIV-DEOSSOPVSA-N 495.620 5.565 0 40 JKAB CCc1ccc2nc(Cl)c(CN(Cc3ccc(OC)c(OC)c3)C(=O)c3ccco3)cc2c1 1339452 VEWFVWVCSVMRJR-UHFFFAOYSA-N 464.949 5.903 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4 1339546 ZINYZZKOERZKQK-UHFFFAOYSA-N 479.631 5.225 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccco2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 1353939 ITDNHKFDOGWVLN-DEOSSOPVSA-N 480.611 5.040 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 1374085 CDMJNKOPMZALGE-RUZDIDTESA-N 474.609 5.004 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1 1418601 QKPKKLGKTGNWNF-HHHXNRCGSA-N 496.567 5.245 0 40 JKAB COC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1cc(C)c2cc(Cl)ccc2n1 1465351 FUPHJFDZXTXEPI-UHFFFAOYSA-N 472.975 6.036 0 40 JKAB CN(C)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 1757081 WVGNIYPZTJDIPV-MUUNZHRXSA-N 483.999 6.756 0 40 JKAB O=C(COc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1)NCc1ccccc1 1919399 CXIDDALERDUYRY-UHFFFAOYSA-N 477.516 5.948 0 40 JKAB CCCCCCOC(=O)CCCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2062909 RUIGJINDHGMAKY-UHFFFAOYSA-N 483.219 6.580 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3F)nc3sc4c(c3c2=O)CCCC4)c1 2143349 LWQIKLQMQXCMJJ-UHFFFAOYSA-N 479.602 5.504 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 2239415 SZDJLHVARCMAHX-JOCHJYFZSA-N 470.506 5.170 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@H]1c1ccc(Cl)cc1 2249581 DJTUMCXPEJYRTG-PKTZIBPZSA-N 476.964 6.352 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(OCc5cccc(Cl)c5)ccc34)c(=O)oc12 2341378 DNKLKYIITJJDKA-UHFFFAOYSA-N 460.869 5.807 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccccn2)cc1 2348543 QZGVDHXVALCJIV-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1cccs1 2585282 LLRLXMDBWCEYQH-UHFFFAOYSA-N 450.614 5.948 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1 2634334 KXNGDWFQPJLMRR-UHFFFAOYSA-N 472.972 5.693 0 40 JKAB CCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cccc(Cl)c3)c2=O)CCCC4)cc1 2687547 COOKPGNLRMBJSK-UHFFFAOYSA-N 450.991 5.357 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3c2oc2ccccc23)sc2c1CCCCC2 2722802 QLUKSULIAHBVOV-UHFFFAOYSA-N 481.599 5.614 0 40 JKAB Cc1ccc(-c2nn(-c3nc(-c4ccccc4)cs3)c(-c3ccc(C)cc3)c2Br)cc1 2733394 NWPLSZIDZMLDSD-UHFFFAOYSA-N 486.438 7.709 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 3000643 QTWFSVNVQBODPT-DEDYPNTBSA-N 465.864 5.442 0 40 JKAB O=C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)OCC(=O)c1ccc(Br)cc1 3092651 LPLYJAATGUUEOL-UHFFFAOYSA-N 494.385 5.184 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(Cc2ccc3c(c2)OCO3)c1C 3211115 CCPPLRUXHSJOHD-UHFFFAOYSA-N 457.935 5.458 0 40 JKAB C[C@H](CNC(=O)c1sc2ccccc2c1Cl)OC(=O)COc1ccc(Cl)cc1Cl 3256561 PDVBRNFQSPOIAA-LLVKDONJSA-N 472.777 5.602 0 40 JKAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1 3289764 KKPPTXRGAXWETA-DEOSSOPVSA-N 480.948 5.069 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1 3321720 WBVJWUBXBUVYFZ-UHFFFAOYSA-N 493.603 7.629 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)cc1N 3326225 NWTRYNRGLHVCIG-CYBMUJFWSA-N 472.950 5.011 0 40 JKAB COc1ccccc1N(C(=O)[C@@H]1COc2ccccc2O1)c1nc(-c2ccc(C)cc2)cs1 3336403 CVCKDNWMBSQJPN-DEOSSOPVSA-N 458.539 5.632 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1C 3655502 KYUPAPCFEJGGTO-KRWDZBQOSA-N 492.369 6.449 0 40 JKAB Cc1c([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)c2ccccc2n1Cc1ccccc1 4107630 JVYJZXWATWWTMW-CCLHPLFOSA-N 483.681 7.065 0 40 JKAB CCC(=O)O[C@@]12CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)[C@@H]1C2(Cl)Cl 4897057 WTVVSLHZSFIKCT-BCVCRRQYSA-N 453.450 6.260 0 40 JKAB O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1 5415037 IMAPGRJVDPVDGO-PKOBYXMFSA-N 458.455 5.172 0 40 JKAB biogenic,in-vitro CCc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)nc3sc4c(c23)CCCC4)cc1 6843726 NSBMCXHPAAMEAP-UHFFFAOYSA-N 489.666 6.539 0 40 JKAB O=C(N[C@H](Cc1ccccc1)C(=O)Oc1cc(Cl)c(Cl)cc1Cl)OCc1ccccc1 8649360 DQUNNSOIEICROK-HXUWFJFHSA-N 478.759 6.090 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(C)cc3C)CC2=O)cc1 8752333 BPECZARDOKGPEE-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 8767009 LTAIVNPUYDEGLU-UHFFFAOYSA-N 473.595 5.155 0 40 JKAB COc1ccc(C(=O)c2oc3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3c2C)cc1 8769077 ATSYQBSICFIIGI-UHFFFAOYSA-N 475.497 5.259 0 40 JKAB biogenic Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)cc3)oc2c1 8835288 YVOBJQIBAWIUSQ-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(C)c(C)c3O)[nH]n2)cc1 8845649 OAOMFECJDXTSAE-UHFFFAOYSA-N 465.509 5.937 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](CC)Oc2ccccc2F)cc1OCCC 8867895 GCSULJOHYGWGMX-SFHVURJKSA-N 457.502 5.249 0 40 JKAB CCCCCOC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 8870331 BJXYYWLWFLBFNK-UHFFFAOYSA-N 471.619 6.495 0 40 JKAB CCc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 8871269 WHKMBPPWSNXOAN-HXUWFJFHSA-N 459.977 5.852 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3nnc(SCc4ccc(C)cc4)s3)c3ccccc3n2)c1 8916648 KWQNMPQPEDTAAU-UHFFFAOYSA-N 498.633 6.615 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 9086156 LUJATIZOWPVAAI-QFIPXVFZSA-N 484.452 6.616 0 40 JKAB COc1cccc(NCc2nnc(SCc3nc(-c4ccccc4)no3)n2C2CCCCC2)c1 9127066 BRYWVMCXVLQQLT-UHFFFAOYSA-N 476.606 5.746 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)Nc2ccc(CN3CCCC3)cc2)n1Cc1ccccc1 9155532 WKLSJDZUAMFGNA-UHFFFAOYSA-N 487.629 5.221 0 40 JKAB COc1ccccc1[C@@H](CCn1c(-c2ccccc2)nc(=S)c2c1CCCC2)c1ccco1 9347888 JIRSUVKIFWLUQR-JOCHJYFZSA-N 456.611 6.982 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n1C 9442527 MMBUHILNALFXJD-IBGZPJMESA-N 472.492 5.874 0 40 JKAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cccnc1 9464592 HICFJJLCRLKPRH-KXBFYZLASA-N 471.424 5.829 0 40 JKAB COc1ccc(OC)c(NC(=O)[C@H](C)Sc2nnc(-c3cccs3)n2-c2ccccc2)c1 9508196 DJCSTWYYZAFMAK-HNNXBMFYSA-N 466.588 5.132 0 40 JKAB O=C(NCC(=O)N1CCC[C@H]1c1nc2ccccc2s1)c1sc2ccccc2c1Cl 9534471 GDEAQEOTSIYBGT-HNNXBMFYSA-N 455.992 5.258 0 40 JKAB Cc1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)c(C)c1 9578143 KKPIMFOKZJXZKA-UHFFFAOYSA-N 464.591 6.062 0 40 JKAB C[C@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccccc1-c1ccccc1 9589465 TVTPVXWUGHNXTJ-HNNXBMFYSA-N 485.491 5.347 0 40 JKAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9684893 QULKGSXVPLLIIT-AWEZNQCLSA-N 497.596 5.725 0 40 JKAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)c2C)no1 9884544 JAQJFJGQVPHTOU-DHZHZOJOSA-N 477.952 5.298 0 40 JKAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCc2cccc3ccccc23)C(=O)N(C)C1=O 9973791 PMFLCDPPOTYATA-UHFFFAOYSA-N 465.962 5.101 0 40 JKAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3ccc(C)c(Cl)c3)o2)CC1 10010484 RRAUPVCZVFWDNW-UHFFFAOYSA-N 472.372 5.483 0 40 JKAB O=C(Nc1sccc1-c1nc2ccccc2s1)C1CCN(S(=O)(=O)c2cccs2)CC1 10695315 BVBHEUKYVUHJKO-UHFFFAOYSA-N 489.669 5.126 0 40 JKAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCc3csc(-c4ccccc4)n3)cc2C1=O 11221213 JZKWKAWERORVJV-UHFFFAOYSA-N 454.507 5.276 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1nn(-c2ccc(CC)cc2)ccc1=O 11914420 MJOBSRVRYAGWSN-UHFFFAOYSA-N 487.581 5.261 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cccc(OCC)c2O[C@@H]3c2ccc(OCC)cc2)cc1 12195988 CVKHGZZVECRWBC-LEAFIULHSA-N 458.558 6.125 0 40 JKAB Cc1cccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)c1C 12274481 GPENWADNVBJOAW-UHFFFAOYSA-N 457.921 5.906 0 40 JKAB COc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1OC 12321039 WFOVCGSBMGTVGH-BWKNWUBXSA-N 469.368 6.561 0 40 JKAB CC(C)c1nc2oc3c(=O)n(Cc4ccc(Cl)cc4Cl)cnc3c2c2c1COC(C)(C)C2 12323316 VAEBLMKCGKGNDX-UHFFFAOYSA-N 472.372 5.868 0 40 JKAB O=C(CCCCCCCCC(=O)Nc1nc2c(s1)CCCC2)Nc1nc2c(s1)CCCC2 12363363 VTAGWJWEJOTRAY-UHFFFAOYSA-N 474.696 6.055 0 40 JKAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 12608742 HBYMZCRWTKOOMN-SFHVURJKSA-N 471.586 5.287 0 40 JKAB C[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1F 12644198 ZWZHFQLANNNVBF-OLZOCXBDSA-N 482.412 5.455 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(Nc3ncnc4sc5c(c34)CCC5)ccc2C)c(C)c1 12644226 WJSIAKUWFAYKFA-UHFFFAOYSA-N 464.616 5.650 0 40 JKAB O=C(CN1CCC(C(=O)N2CCCCC2)CC1)Nc1ccccc1Sc1ccc(Cl)cc1 12729717 DYQVBXIPWGMAJC-UHFFFAOYSA-N 472.054 5.154 0 40 JKAB O=C(Cc1csc(-c2cccc(F)c2)n1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 12922282 BHVQOBHEKKIQGX-UHFFFAOYSA-N 482.584 5.720 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1c(C)cccc1C(C)C)CC2 12978562 ILDORRQUBVTUOF-GDLZYMKVSA-N 458.602 5.722 0 40 JKAB O=C(c1cccc(Cl)c1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 13041335 ALYJIBMTOVBINV-MRXNPFEDSA-N 467.805 6.596 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2c(C(F)(F)F)cccc12)NCc1ccc(F)cc1 13084507 RORXHGUFQDONRU-UHFFFAOYSA-N 471.479 5.863 0 40 JKAB Cc1sc(NC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)nc1-c1ccccc1 13121271 NPCCLNURURDMGQ-UHFFFAOYSA-N 498.029 5.849 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)c1 13499996 IUZRXCKUOQHNTJ-UHFFFAOYSA-N 499.662 5.607 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 13501211 CGUZTHHYTDSERG-QHCPKHFHSA-N 492.624 5.035 0 40 JKAB CCCNC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584570 XHYLDKZNHVHJJK-UHFFFAOYSA-N 481.437 5.019 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 13613614 WVAQQFBJTBVYGO-INIZCTEOSA-N 489.424 5.551 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4nc(-c5ccc(C)cc5)no4)cc3n2)cc1 13644822 UYLJAEOVZGRTJD-UHFFFAOYSA-N 451.408 5.449 0 40 JKAB COc1cc(NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)cc(OC)c1 13936354 OJYQOPPVRASVGU-UHFFFAOYSA-N 485.631 5.239 0 40 JKAB CC(C)(C)c1ccc(-c2cnnn2-c2ccc(C(=O)COC(=O)COc3ccccc3)cc2)cc1 14128769 MAVALAPTQHMVBF-UHFFFAOYSA-N 469.541 5.037 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2C)c1 14153832 HVJBIWKIZDLAEQ-UHFFFAOYSA-N 475.035 5.280 0 40 JKAB Cc1c(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)cccc1-c1nc2ccccc2s1 14269371 CCHXENYUDGZFAM-UHFFFAOYSA-N 461.568 5.170 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cc4ccccc4c(Br)c3OC)sc2c1 14272434 PTIFIFYIVSVSBJ-UHFFFAOYSA-N 457.349 5.872 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1cccc(F)c1 14272610 AUXYSNFOMPHLBH-UHFFFAOYSA-N 458.230 5.491 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14277406 YHCUGIVEMSWALA-NSCUHMNNSA-N 481.248 5.060 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 14358178 UVEQPJYJVLFSKM-NGVVTVSOSA-N 474.960 5.320 0 40 JKAB O=C(CSc1nnc(CSc2ccccc2)n1-c1ccccc1)c1ccc(Br)cc1 15277261 MIKMJKQDFZPBGR-UHFFFAOYSA-N 496.455 6.297 0 40 JKAB O=C(CC1(CC2=NS(=O)(=O)c3ccccc3N2)CCCC1)NCc1ccc(Cl)cc1Cl 15827426 UDBPGYIWZNAZPK-UHFFFAOYSA-N 480.417 5.163 0 40 JKAB O=C(OCc1nc2ccccc2s1)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CC2 15911729 BDKIKGCJHWKLGP-OBGWFSINSA-N 482.992 7.342 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccccc2OCc2ccccc2Cl)c(C)n1C[C@H]1CCCO1 16043653 JEUVFYSJOLKWDR-OAQYLSRUSA-N 481.976 5.556 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c(Cl)c1 16267601 PGDGIEBIEOWDMU-UHFFFAOYSA-N 470.960 6.170 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)COc1ccc(Cl)cc1Cl 16284366 QMPCBNOXOSPPKA-UHFFFAOYSA-N 477.351 6.206 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1cc(-c2ccccn2)nc2ccccc12 16740452 RQRNQYZWFDMWKL-UHFFFAOYSA-N 486.597 5.160 0 40 JKAB CCCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1cccc(Oc2ccccc2)c1 16752037 UKXOAMZIDKULFT-AREMUKBSSA-N 453.538 6.547 0 40 JKAB CCCCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4ccc(SC)cc4)no3)c(C)c2c1 16845255 WKSGDYPLVNCADW-UHFFFAOYSA-N 485.631 5.991 0 40 JKAB c1ccc(C(c2ccccc2)N2CCN(c3nc(-c4ccncc4)nc4ccccc34)CC2)cc1 19996384 XUBPVHHWYFSOLP-UHFFFAOYSA-N 457.581 5.603 0 40 JKAB Cc1cccc(CSCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c1 20035601 AXJOFVKVFLULBE-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB Cc1cccnc1N1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(OCCC(C)C)c1 20059538 AMPTVPKXPBMSAO-XMMPIXPASA-N 454.526 5.671 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 20239919 GWFHRRFMVFQMMW-UHFFFAOYSA-N 479.089 6.317 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cc(Br)c(Br)s3)n2)c(C)c1 20357100 OTHLLIWHXDKSBU-UHFFFAOYSA-N 472.227 6.266 0 40 JKAB COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4ccc(Br)cc4)o1)N(C)CC3)OCO2 20412206 BOAOZWWUEFAFIG-KRWDZBQOSA-N 484.346 5.248 0 40 JKAB biogenic Cc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20454554 HMTYDNBMLRCONI-VWLOTQADSA-N 485.049 5.747 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCCOc4ccc(C)cc4)sc3c2)cc1OC 20895139 SGBRLHIZFDLEGL-UHFFFAOYSA-N 480.611 6.045 0 40 JKAB O=C(Cn1nc2c3cc(F)ccc3n(Cc3ccccc3)cc-2c1=O)Nc1cccc(C(F)(F)F)c1 20937243 RZPQPDUZCOADEQ-UHFFFAOYSA-N 494.448 5.148 0 40 JKAB CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(Cl)cc2Cl)n2c(nc3ccccc32)N1 20969962 SZOSBVIDSUAISA-QFIPXVFZSA-N 467.331 6.410 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 22430302 TYCYWMAREGYACZ-SANMLTNESA-N 464.631 5.402 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 22524614 KTIXJOWJFZPRMC-QHCPKHFHSA-N 489.062 6.267 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2s1 22532522 PMTWVAHRFOEDPY-UHFFFAOYSA-N 451.592 6.100 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)ccc3Cl)nc2c1 22578262 XAZZWTKUJIJUCR-UHFFFAOYSA-N 466.793 6.713 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3ccc(Cl)cc3Cl)n2)cc1OC 22742701 RYNDORUEDVNWCW-UHFFFAOYSA-N 485.367 6.548 0 40 JKAB COc1ccc(-c2csc(N(C(=O)Nc3ccc(Cl)cc3)C3=NCCCCC3)n2)cc1OC 22757387 LJUAERUIPXIOFC-UHFFFAOYSA-N 485.009 6.492 0 40 JKAB COc1ccc(OC)c(C(=O)N[C@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)c1 23359958 IQGUKUAZEFZNIB-OAQYLSRUSA-N 455.436 5.118 0 40 JKAB Cc1ccc(NC(=O)c2ccoc2C)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 24315928 BMEOVEFUZOIUSC-UHFFFAOYSA-N 452.504 5.264 0 40 JKAB COc1ccccc1-c1cc(CSc2nnc(Cc3cccs3)n2CCc2ccccc2)on1 24972443 ONJCBMYOCLPANI-UHFFFAOYSA-N 488.638 6.129 0 40 JKAB CC1(C)[C@H](C=C(Cl)Cl)[C@H]1c1nc2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2n1 27024381 BRRKSNNYCBNYQL-MQIAMSSGSA-N 492.815 5.671 0 40 JKAB OC1=NC(=S)S/C1=C\c1cc(Br)c(OCc2ccccc2)c(Br)c1 27527579 VAUGAAAQKUADKV-ZSOIEALJSA-N 485.222 6.120 0 40 JKAB Cc1ccc(OCCO[C@H](c2ccccc2)c2nc3ccccc3n2CCOc2ccc(C)cc2)cc1 27792450 BTLLNEXLMYRXJB-WJOKGBTCSA-N 492.619 6.917 0 40 JKAB CCN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2ccc(N(CC)CC)cc2)n1CC 27934307 QWHRUXLMTFINDF-UHFFFAOYSA-N 469.630 5.091 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)c1 28049248 OFRLBGVHEJXIRD-UHFFFAOYSA-N 473.664 5.028 0 40 JKAB COc1ccc(-c2noc(-c3sc(NC(=O)c4ccc(Cl)cc4Cl)nc3C)n2)cc1 31817258 BRLIYLRNEXVQFC-UHFFFAOYSA-N 461.330 5.736 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(Cl)cc3)CC2=O)cc1 33320847 IZZXLDZSOGXZDE-NFBKMPQASA-N 490.003 5.213 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 34761759 XKLDYKRKSPMPCD-UHFFFAOYSA-N 494.290 7.222 0 40 JKAB COc1cc(OC)cc(C(=O)N2c3cc(C)c(C)cc3-c3c(ssc3=S)C2(C)C)c1 34896417 JCSIUQATJMOMGO-UHFFFAOYSA-N 457.642 6.736 0 40 JKAB Cc1ccc(C(=O)O)cc1NC1=NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)S1 35042764 YOTANAMQANXMMB-WSDLNYQXSA-N 478.957 6.008 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2C)cc1C 38754233 NCEXLLDWPTWYAH-LJAQVGFWSA-N 498.648 6.240 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)c2ccc(F)cc2)cc1Cl 39482652 VYYGNRMLZHYFII-UNOMPAQXSA-N 486.977 5.909 0 40 JKAB Cc1cc2nc(CSc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(=O)n2o1 41089725 APYDEGSUORXBME-UHFFFAOYSA-N 474.464 5.551 0 40 JKAB COC(=O)COc1cc(-c2ccc(OC)cc2)nc2ccc(NC(=O)c3cccc(Cl)c3)cc12 65034085 XTIHFGSIIWVYDK-UHFFFAOYSA-N 476.916 5.368 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)Nc1ccc(Cl)cc1 67207434 AEEVSROSUGRCOU-UHFFFAOYSA-N 457.715 5.260 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 72229919 OEUKYBFJAFBZNR-QHCPKHFHSA-N 472.755 7.241 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccc(Cl)cc2)C[C@@H]1c1ccccc1Cl 95945275 QAIKGOUCIAGRGD-RUZDIDTESA-N 474.391 7.215 0 40 JKAB Cc1ccc([C@@H]2CC3=Nc4ccccc4N[C@@H](c4cccc(Br)c4)C3=C(O)C2)cc1 100429713 JEGHOUQXXAYCGP-BCHFMIIMSA-N 459.387 7.387 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)Nc3ccc(Cl)cc3)C2=O)cc1 102028861 OKXSKTGVSHBKRI-QHCPKHFHSA-N 478.017 5.222 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)[nH]c2-c2ccc(C)cc2)cc1 102237925 GFHYRGMBIRMUTK-SHBJFUFKSA-N 459.659 6.394 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(Cc3nc4ccccc4[nH]3)[C@H](c3ccc(Cl)cc3)C2=C(O)C1 102673707 CGWSKISEFUREGE-MUUNZHRXSA-N 483.015 7.682 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccs3)C2=O)cc1 102727449 ZJEZDPAHFJVQDT-KMDXXIMOSA-N 462.571 5.368 0 40 JKAB C[C@@H](NC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 103012750 CFOGGFIMLSKXAB-BZLDKRAPSA-N 460.496 5.277 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4Cl)C3=O)o2)cc1 106700182 CWITYADNIHQEHB-ODLFYWEKSA-N 476.406 7.283 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)OC(C)C)C3=O)o2)c(Br)c1 106746385 UYMWOIGRQZKFPR-MFOYZWKCSA-N 464.337 5.005 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)cc12 110532193 BVZGNQLKEJCRBU-PAXLWEDBSA-N 489.037 6.210 0 40 JKAB C[C@@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1 114767406 MKLKAQMPKHNQPR-LLVKDONJSA-N 483.393 5.358 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(F)cc3)sc2c1)c1cccc([N+](=O)[O-])c1C(=O)O 144570600 FKECLKRUGDNGSZ-UHFFFAOYSA-N 483.502 5.586 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccccc4)C3=O)cc2)cc1 214051092 BRKMZSLEAMEUGQ-HZHRSRAPSA-N 458.539 5.249 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(-c5ccccc5)c(C)cc4c3N)CC2)cc1 215756888 JRHBUJRDUDFTCN-UHFFFAOYSA-N 470.598 5.019 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 222686330 GPIFREVZYPQVRC-ZDUSSCGKSA-N 459.826 5.292 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2 223063607 LYVNHVODMHKEMG-DEOSSOPVSA-N 489.081 5.665 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1C(C)C 223327175 PUIQVDWHMLMCPI-SFHVURJKSA-N 486.659 5.505 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 223351759 ARFAGUPYJUYPTE-MHZLTWQESA-N 493.047 5.618 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 223396946 RVPZMVGIPLBLLP-SANMLTNESA-N 493.047 5.420 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 223406330 QOYARQIOTCKFCP-QHCPKHFHSA-N 458.643 5.398 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 223431265 PJSFRBMEDRQPJU-DQEYMECFSA-N 458.562 5.193 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 223490212 ZGSBLKFEGWMJLM-WXVAWEFUSA-N 477.048 5.827 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 223490741 PVIMJWARYIMVSJ-MUUNZHRXSA-N 474.620 5.658 0 40 JKAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223566663 BOPJOQFHYAINNE-HHHXNRCGSA-N 479.020 5.578 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)NC(C)(C)C)cc1 223574662 NTOAODDCECTSKR-QFIPXVFZSA-N 479.448 5.657 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 223638666 NIQOPOGJUSBJAY-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 223651777 CKKCGYMBYNENSA-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB CCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC(C)(C)C)cc1OCC 223710900 XDWQACQAQNZSIM-DEOSSOPVSA-N 482.665 5.181 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 223749210 GWZSLDYNLUWLDS-JOCHJYFZSA-N 481.489 5.950 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1ccncc1 223886709 BMNMAQWETZTAEW-SVBPBHIXSA-N 482.657 5.186 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1 224198866 HNMXJDJNPARIQM-SNFPTOCBSA-N 462.615 5.703 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224211881 PUUFASDPJLEPFD-AREMUKBSSA-N 477.048 5.746 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1cccc2ccccc12 224302513 HJVSWSUMLPZSKU-UHFFFAOYSA-N 480.333 6.581 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)cc1 224321966 OTSDITOOWAVFGH-IZZNHLLZSA-N 482.609 5.453 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224382920 OEHNZTZLAOPVBI-HHHXNRCGSA-N 491.075 6.054 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1cccc(Cl)c1 224489050 ZZXWRJWGAFSTTL-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB Fc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Br)cc3)o2)cc1 224509237 LLIQLSMIGXOGCD-PKTZIBPZSA-N 494.389 6.420 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 224559577 TYHKCLMSJPOFMA-ZEQRLZLVSA-N 478.980 5.851 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)cc1 224566391 UZWMBKGGPOLDJD-SANMLTNESA-N 497.466 6.011 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1cc(C)cc(C)c1C 224610610 SSFDUEZZDHEUKB-UHFFFAOYSA-N 491.937 7.514 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1 224655263 JMAPLHDLUPILOH-QHCPKHFHSA-N 489.454 5.024 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccn3C3CCCC3)cc2)cc1 224700362 BMQGHLQNEANGMP-WDYNHAJCSA-N 494.664 7.276 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224783718 CKLRKUXEXYBSAF-OAQYLSRUSA-N 469.069 6.262 0 40 JKAB Cc1ccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846539 ZMEGEUGCJZUQLG-SANMLTNESA-N 481.011 5.495 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c1 224878019 SVTYFIYKRFUPJY-BJKOFHAPSA-N 476.989 5.417 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878474 NAZPZOAVBDDTLT-JWQCQUIFSA-N 491.016 5.807 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(OC)c(Cl)cc3OC)o2)cc1 224914162 HAJCNEFMYTTYHU-UHFFFAOYSA-N 464.905 5.940 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 224929163 OFKCZZPOQRZZRA-INIZCTEOSA-N 481.395 5.378 0 40 JKAB CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 224938598 LTDPKIHKVCRAPK-UHFFFAOYSA-N 450.431 6.286 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224954234 NBTAPHMNQVCOPO-KRWDZBQOSA-N 477.432 5.411 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 224956729 MLRWNTKWLFZEEW-VWLOTQADSA-N 466.984 5.186 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 224973956 VDBFGTQIQXFYCK-MHZLTWQESA-N 476.592 5.149 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 225281417 XAYOACUPHJLAKN-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225325313 RILWBBKSCJTLOT-QFIPXVFZSA-N 499.866 6.139 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1 225352019 ZOUZIJIPDZPASS-SVBPBHIXSA-N 484.625 5.845 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)o2)cc1 225354860 GEBJTBNHAWVFHS-VSGBNLITSA-N 499.636 6.705 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)N[C@@H](C)CC)c(Br)c1 225480320 PLLOPUMLTRKABF-AVRDEDQJSA-N 489.454 5.112 0 40 JKAB Cc1ccccc1CN(C(=O)CCSc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225747233 ZAAYDHIYNCSRKJ-NDEPHWFRSA-N 488.697 5.890 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225760634 YXENWBVJHRINCQ-MUUNZHRXSA-N 456.630 5.258 0 40 JKAB COc1ccc(C2OCC(C)(C(=O)Nc3ccc(OCC(C)C)c4ccccc34)CO2)cc1OC 225918447 LQTGYSWOFQRDMV-UHFFFAOYSA-N 479.573 5.582 0 40 JKAB CC(C)Oc1ccc(NC(=O)C2(C)COC(c3cccc(C(F)(F)F)c3)OC2)cc1C(F)(F)F 225954510 LEEOSIMUXZRPLO-UHFFFAOYSA-N 491.428 6.202 0 40 JKAB CCC(CC)C(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1 257225004 FEKWZUOSJXMIHK-MUUNZHRXSA-N 485.068 5.813 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OCC)n(CCCC)n1 257260670 LDVJOAFENMLQOI-UHFFFAOYSA-N 450.579 6.222 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCCCC3)C2)cc1 257269700 MQZLAFUMSPNVAU-NDEPHWFRSA-N 483.052 5.661 0 40 JKAB CC1(C(=O)N2CCC[C@H](Cc3cccc4ccncc34)CC2)CCN(C(=O)c2ccccc2)CC1 257318955 VQBRDQZMZORWQP-QHCPKHFHSA-N 469.629 5.349 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408555239 FOIDEMRCYGBAPY-QHCPKHFHSA-N 486.593 5.672 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc(Cl)cc1 408559748 YKEMKDMWWNCQIL-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB O=C(CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1)Nc1cccc(C(F)(F)F)c1 408561771 LBHLXPZEJFQHJT-UHFFFAOYSA-N 487.261 5.553 0 40 JKAB C[C@H](NC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Cl)ccc21)c1ccccc1 408577749 JGMHSDNFYXQVLY-HNNXBMFYSA-N 495.366 5.148 0 40 JKAB Cc1cc(C)c(NC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3F)cc3cc(Cl)ccc32)c(C)c1 408581398 SVRQMKPYIADDRT-UHFFFAOYSA-N 492.938 5.320 0 40 JKAB CCOc1cc(/C=C(\Sc2n[nH]c(CC)n2)C(=O)O)ccc1OCc1ccc(Cl)cc1Cl 408631784 LKQFDMAKQUEDRI-GRSHGNNSSA-N 494.400 5.869 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)sc2n1 408635550 DLIBSXCAGORKCZ-UHFFFAOYSA-N 492.695 6.807 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408639929 HNJJQQOKEIVXSJ-LJQANCHMSA-N 456.929 6.277 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(Cl)cc2)cc1 408698352 MSEYGAKPOAFWPV-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nc2-c2ccc(F)cc2)c1 408699485 XDTBWHPRVPZSTQ-UHFFFAOYSA-N 491.522 6.089 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705002 WXBHFLQKQJDVHF-MHZLTWQESA-N 472.997 6.520 0 40 JKAB O=C(c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)N(Cc1ccccc1)Cc1ccccc1 408771967 JIWFZRXOPQWMBY-UHFFFAOYSA-N 488.675 6.984 0 40 JKAB Cc1cccc(C2=N/C(=C/c3cc(Br)ccc3OC(=O)Cc3ccccc3)C(=O)O2)c1 408838604 GTZDVILEXZXQCH-RCCKNPSSSA-N 476.326 5.250 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C2=O)c1 408932588 XSTJYQHYRQUNDU-UDWIEESQSA-N 497.370 5.693 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1ccc(Cl)cc1 409059500 QBQWNEREMMEGRM-OCKHKDLRSA-N 496.810 6.135 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OCC)c2)c2ccccc21 409111889 DRVFUZAWYHQJEC-STZFKDTASA-N 465.952 6.754 0 40 JKAB CCCc1sc2nc(SCC(=O)NCc3ccccc3)n(-c3cccc(C)c3)c(=O)c2c1C 409112887 MGRBWHLQMXALGY-UHFFFAOYSA-N 477.655 5.425 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 409123134 FBEQCSNDDOKKPS-UHFFFAOYSA-N 471.022 5.662 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1-c1ccccc1Cl 409158583 OZHGWSIFXDNXTC-UHFFFAOYSA-N 486.222 5.765 0 40 JKAB CC(C)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 409164007 BDTVFBBOYBIAFQ-ODLFYWEKSA-N 489.391 5.159 0 40 JKAB COc1cc(CNc2ccc(F)cc2)cc(I)c1OCc1cccc(F)c1 409205076 KZKHAQMIMQWMSI-UHFFFAOYSA-N 481.280 5.769 0 40 JKAB Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1Cl 409242803 VVBREICPWJUOCZ-SFHVURJKSA-N 456.995 5.259 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2OC)C1=O 409345516 JISIBCLBTMKKDV-JLPGSUDCSA-N 490.581 5.702 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 409390917 YIKLMMOVDQRMLC-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCc1ccc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(Cc3ccccc3OC)n2)c1 585265073 UFYCBHCKWZDVBB-UHFFFAOYSA-N 460.505 5.439 0 40 JKAB CCOc1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C)C3)CC2)c1 643570910 XYBCKJUIWMVRTK-UHFFFAOYSA-N 450.623 5.045 0 40 JKAB CCN1CCCCCN(C(=O)CCc2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582992 YGADUEIYAGADHY-VPUSJEBWSA-N 462.634 5.484 0 40 JKAB O=C(CSc1nnc(-c2cc3ccccc3cc2O)o1)Nc1ccccc1Br 892357 QGNHHOQOIPIXKM-UHFFFAOYSA-N 456.321 5.089 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 931829 NWVVLSDCJWGGTQ-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB COc1ccc(CCN(C(=O)COc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)cc1OC 932864 YXHUPYNVFFXSIU-UHFFFAOYSA-N 492.572 5.621 0 40 JKAB Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 1099415 LRNIVZGZUHSXPC-UHFFFAOYSA-N 491.432 5.289 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2cccc(Cl)c2)N2CCOCC2)cc1 1236165 DYVLLKLRGUHDLM-HSZRJFAPSA-N 471.022 5.701 0 40 JKAB COc1ccc2cc(CN(Cc3ccccc3Cl)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 1327619 HCTBMMLKTHVATK-UHFFFAOYSA-N 465.912 5.564 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375530 OWTPQMABXNPWRJ-AREMUKBSSA-N 496.615 5.121 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1sccc1S(=O)(=O)Cc1c(Cl)cccc1Cl 1393221 IOURKRMRTRELOB-UHFFFAOYSA-N 494.343 6.300 0 40 JKAB CC(C)CCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1770157 VPBSSMQMNJLVFR-OAHLLOKOSA-N 475.335 5.704 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(Cl)c(C)c4)c3)nc2c1 1863558 GINUHVHLYWNLEP-OAHLLOKOSA-N 483.395 7.641 0 40 JKAB Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(O[C@@H](C)C(=O)OC(C)C)ccc3c2=O)c1 1904860 IRNCLPQBWDSFDV-HNNXBMFYSA-N 464.436 5.940 0 40 JKAB CC1CCC(N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3CCc3ccccc3)C2=O)CC1 2112613 MQNZCVBKGSAPTR-JQTNAXFZSA-N 455.602 5.016 0 40 JKAB biogenic CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)cc1 2139041 XJTYSUFLQZFTFH-UHFFFAOYSA-N 484.408 7.052 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)c1 2145252 SDSDMRPOKASFMR-UHFFFAOYSA-N 496.057 6.778 0 40 JKAB COc1cc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 2202548 AEZDESPGDLLRDJ-HSZRJFAPSA-N 479.891 5.354 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccccc2F)cc1 2227490 XARAQRXBTATKDM-UHFFFAOYSA-N 462.550 5.430 0 40 JKAB CCCCOc1ccc(-n2c(N)c(C(=O)NCc3ccc(OC)cc3)c3nc4ccccc4nc32)cc1 2290982 QBVHHXMBTRIUFR-UHFFFAOYSA-N 495.583 5.273 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(F)cc3)sc2c1 2354023 SNHDGKBGYUNUSW-NRFANRHFSA-N 458.470 5.300 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3nc4c(cc3c(=O)n2-c2cccc(Cl)c2)CCCC4)cc1 2395009 XMIJAGKWPNQKTN-UHFFFAOYSA-N 491.016 5.352 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Cl)c2)cc1OC 2411731 IQJLLWGSYWQOPV-DEOSSOPVSA-N 475.928 5.252 0 40 JKAB O=C(O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 2418305 ZBLPJMTTWRNYHX-UHFFFAOYSA-N 489.340 5.179 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1ccccc1Cl 2453834 XVAUVOBRXRNPJY-UHFFFAOYSA-N 475.323 6.021 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1 2634068 HUCDGWNNBQFVFB-UHFFFAOYSA-N 459.413 5.154 0 40 JKAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCCC(c1ccccc1)c1ccccc1 2641329 DEHDAYDLOOKSGT-VWLOTQADSA-N 450.529 5.058 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccccc3F)nc3c(oc4ccccc43)c2=O)cc1 2692595 ZWNIRQUZJCVQRC-UHFFFAOYSA-N 473.529 5.369 0 40 JKAB CC(=O)c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)CC2)cc1 2714396 HXXPOKFOVVCUKK-UHFFFAOYSA-N 487.607 5.925 0 40 JKAB CCc1ccc(NC(=O)[C@H](CC)Sc2nc3ccccc3c3nc(-c4ccccc4)nn23)cc1 2969577 YNFHVGJNCRXSSD-QHCPKHFHSA-N 467.598 6.016 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(Oc3ccccc3)c2)sc(C)c1C 3295846 DPHPZRRUIMKAPD-UHFFFAOYSA-N 453.516 5.129 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCc3c(F)cccc3Cl)c12 3308056 LFWDMIYQZYYQIU-UHFFFAOYSA-N 477.948 6.607 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)NCCc3ccccc3)n2Cc2ccccc2)cc1 3318899 JOCSGGUFDAJLNS-UHFFFAOYSA-N 484.669 5.742 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccccc1OCc1ccc(Cl)cc1Cl 3355855 MVCJVTYNSJFDKL-UHFFFAOYSA-N 499.375 6.677 0 40 JKAB CCCCOc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)cc1 3379098 RCLZNNSYNUXPPF-DEOSSOPVSA-N 451.950 6.364 0 40 JKAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3n2)cc1 3651139 KASRBLNRXRONQQ-KQWNVCNZSA-N 492.000 5.848 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)c(C)c1 3653894 FYVCYEQOWSJELQ-UHFFFAOYSA-N 479.535 5.253 0 40 JKAB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc2sc(C(=O)N3CCC[C@@H](C)C3)c(N)c12 6246266 SIJAUHYUSHKDSD-GOSISDBHSA-N 471.626 6.402 0 40 JKAB CCCCCc1ccc(-c2ccc(-c3cn4nc(-c5ccccc5Cl)sc4n3)cc2)cc1 8434867 MPZMKUCKOFIDNA-UHFFFAOYSA-N 458.030 8.178 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3C)cc12 8439047 ALZVPQPEPFDXLI-UHFFFAOYSA-N 491.565 5.489 0 40 JKAB CSc1cccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)c1 8604434 MSBXSLRTVAXFIK-UHFFFAOYSA-N 481.990 5.229 0 40 JKAB Cc1ccc(Nc2nc(CSc3nnc(-c4ccncc4)n3-c3ccccc3C)cs2)cc1 8688028 ZBUOKWBPHLPYTI-UHFFFAOYSA-N 470.627 6.439 0 40 JKAB Cc1ccc(CN2CC(=O)N3C[C@H](c4ccc(Cl)cc4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8788971 LLTYPJLGTIBKMW-BTYSJIOQSA-N 483.999 5.361 0 40 JKAB biogenic Cc1ccc(NC(=O)COc2cc3c(c4oc(=O)c(Cc5ccccc5)c(C)c24)CCC(C)(C)O3)nc1 8792502 APWMAFIFQZBYMF-UHFFFAOYSA-N 498.579 5.517 0 40 JKAB biogenic CCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)c1 8835457 SVYDFWRVGOQCPJ-UHFFFAOYSA-N 493.588 6.687 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)c4cccs4)c2)N3)C1 8919804 BDUJXAGOQYWNSO-AOMKIAJQSA-N 480.655 6.999 0 40 JKAB Cc1ccc2ccccc2c1COc1cc(O)c2c(c1)/C=C/CCCC(=O)CCC[C@H](C)OC2=O 8952577 UINLHSBPGMDTHH-XOGVDACHSA-N 472.581 6.915 0 40 JKAB CSCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Cc1ccccc1 8985819 WVPWMERKWQGJOX-QHCPKHFHSA-N 497.458 5.530 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccc(OC)c4)=NN32)cc1 9158008 QVIHGSZIEQLLCA-ISKFKSNPSA-N 493.357 5.487 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)c1 9282755 NHEUJTNGLCRJSQ-VWLOTQADSA-N 452.554 6.161 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2-c2ccc(Cl)cc2)c1 9309340 IQWBYRAKUVLIMW-UHFFFAOYSA-N 470.932 5.905 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)cc1 9309533 GRMVXOSIQIQCDD-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(C(C)C)cc1 9344838 YRTXVWIHBNRDPJ-KAYWLYCHSA-N 480.637 6.992 0 40 JKAB CCOC(=O)c1c(C)nc2sc(C(=O)Nc3cc(C)ccc3C)c(N)c2c1-c1ccc(Cl)cc1 9357602 ILAPEPDQCLIADS-UHFFFAOYSA-N 494.016 6.553 0 40 JKAB CCOc1cc(C(=O)Nc2nnc(SCc3cccc(F)c3)s2)cc(OCC)c1OCC 9366840 BXOYJCMBBZJRTC-UHFFFAOYSA-N 477.583 5.418 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@H](C)C(=O)Nc3ccc(F)cc3Cl)cccc2c1=O 9459500 JWIXWXSNVDASOA-OAHLLOKOSA-N 479.891 5.745 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OP1(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1 9494621 ILNDRNPLRNSGRF-JMFZDZGDSA-N 486.548 9.017 0 40 JKAB O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1c(Cl)cccc1C(F)(F)F 9633254 INHCIHNLMQUIIV-UHFFFAOYSA-N 456.873 5.473 0 40 JKAB Cc1ccccc1OCC(=O)Nc1ccc(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)cc1 9667854 GGPBFUAMCQCTLO-UHFFFAOYSA-N 473.312 5.270 0 40 JKAB CCc1ccc(C(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1 9892221 MTXOTICSTXXEBD-RUZDIDTESA-N 488.971 5.151 0 40 JKAB biogenic CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccs2)cc1 9934002 WQNWNBITOSYSKG-QHCPKHFHSA-N 477.586 5.212 0 40 JKAB COc1cc2c(cc1NC(=O)COC(=O)CCCc1c[nH]c3ccccc13)oc1ccccc12 9985209 RHIMVCXLCQFQQO-UHFFFAOYSA-N 456.498 5.581 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)Nc1ccc(F)cc1Cl 9988330 DHZQDVHPVYBEAU-UHFFFAOYSA-N 470.932 5.656 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 11617204 KWYVFEONUVBSIV-UHFFFAOYSA-N 473.579 5.527 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccccc1F 11852563 BTMZUQIPLOYBMO-VCKVIUPDSA-N 482.617 7.965 0 40 JKAB COC(=O)c1ccc(COc2ccc3oc(=O)c(-c4ccc(OC)c(OC)c4)c(C)c3c2)cc1 11866221 JCMBOZRNQNHUBH-UHFFFAOYSA-N 460.482 5.151 0 40 JKAB biogenic COc1cccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(C)cc4)c3c2N)c1 12250002 BRFLLUGUXTXDNL-UHFFFAOYSA-N 465.578 6.782 0 40 JKAB CC[C@H](CO)NC[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 12437246 SZVATVYGKIYYSJ-FTJBHMTQSA-N 464.609 5.850 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 12478362 GYIWDELKOHQSGA-AREMUKBSSA-N 458.558 5.628 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccccc1-c1ccccc1 12490740 VKAUXPKJXWIXHW-UHFFFAOYSA-N 490.632 6.315 0 40 JKAB COC(=O)c1ccc(COC(=O)c2cc(-c3ccc(OC(F)F)cc3)nc3ccccc23)cc1 12565525 UOZBGWPGGYDECX-UHFFFAOYSA-N 463.436 5.647 0 40 JKAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N(C)[C@H](C)c4nc5ccccc5s4)o3)cc2C1 12567473 XFRMZNIWXOSWFJ-UONOGXRCSA-N 484.672 5.844 0 40 JKAB Cc1nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2c3c(sc2n1)CCCC3 12586689 JMEYGROYKGCGOS-UHFFFAOYSA-N 490.623 6.068 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)sc2c1 12604664 UDZOUASPOAJXRW-UHFFFAOYSA-N 461.656 6.301 0 40 JKAB O[C@H](COc1ccc(-c2ccccc2)cc1)CSc1nnc(-c2cccnc2)n1-c1ccccc1 12632980 VVLAVMNSEIVKGL-RUZDIDTESA-N 480.593 5.528 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)CCC2CCCCC2)cc1OC 12661100 NJLISRNHQBNMOE-UHFFFAOYSA-N 492.616 6.159 0 40 JKAB biogenic CCCCC[C@H](C)NC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 12864474 FIKUHVLJVBOTBQ-JMQGSBJISA-N 472.589 5.107 0 40 JKAB biogenic COc1ccccc1[C@H]1CC(c2cccs2)=NN1c1nc(-c2ccccc2)c2cc(Cl)ccc2n1 13027664 AEAKHIZWDOVDBN-XMMPIXPASA-N 497.023 7.376 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3ccccc3C(C)C)c2n1 13037813 YUYUCWKQTJJUKY-UHFFFAOYSA-N 461.345 5.534 0 40 JKAB C[C@H](Cc1cccs1)N(Cc1ccc(Cl)cc1)C(=O)c1cc(-c2ccccn2)nc2ccccc12 13145713 QHZPRKXMHIOBLN-HXUWFJFHSA-N 498.051 7.285 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1cccs1 13497875 KQHOZCZTUWGJOK-HHHXNRCGSA-N 476.642 5.518 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccccc1F 13497881 BAQNLQBWPQQGAA-AREMUKBSSA-N 480.605 5.662 0 40 JKAB Cc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)S(=O)(=O)c2ccccc2Cl)cc1 13499227 YLBWJTBFSKJINR-UHFFFAOYSA-N 481.017 5.498 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500677 MAPBGMKPPIUUNK-AREMUKBSSA-N 492.668 5.560 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500821 MZDIUCHAERVJIJ-MHZLTWQESA-N 496.615 5.316 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500963 LEJQTQNKHVAQEW-SANMLTNESA-N 498.656 5.476 0 40 JKAB COc1ccccc1CN(C(=O)Cc1ccco1)[C@H](C(=O)NC1CCCCC1)c1cccs1 13561469 SQHBIJKOKLZFFU-VWLOTQADSA-N 466.603 5.111 0 40 JKAB CCc1ccc2nc(Cl)c(CN(Cc3ccc(OC)c(OC)c3)C(=O)c3ccccc3F)cc2c1 13561982 XEHCMQPQNDMHQR-UHFFFAOYSA-N 492.978 6.450 0 40 JKAB Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C5CCCCC5)CC4)n3n2)c1 13562733 RPFIJRPNMUPODP-UHFFFAOYSA-N 451.618 5.826 0 40 JKAB COc1cc(C(=O)Nc2cc(C)c(O)c(-c3nc4cc(C)cc(C)c4o3)c2)cc(OC)c1OC 13568804 MRLYMGHYDYPWBQ-UHFFFAOYSA-N 462.502 5.404 0 40 JKAB C[C@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1 13649496 VUNXMUIREARSPA-FQEVSTJZSA-N 464.631 5.441 0 40 JKAB CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(Cl)cc2Cl)o1 13805119 WHDIZSBWJBJVPE-AWEZNQCLSA-N 464.440 5.988 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(OCc4ccccc4)c3)c2C(N)=O)C1 14273320 YNLOGFOGEPBTHJ-LJQANCHMSA-N 462.615 5.829 0 40 JKAB CSc1c(CC(=O)Nc2ccc(Oc3ccccc3)cc2)n(Cc2ccccc2)c2ccccc12 15321230 RPQIYFJRRBFZMM-UHFFFAOYSA-N 478.617 7.385 0 40 JKAB CCCCCc1nnc(NC(=O)[C@H]2CCC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)s1 15324541 IQBYJZDRZLHEQY-PGRDOPGGSA-N 468.648 5.764 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccc(Br)cc2)cc1 15621249 CMDAJQAFTUTXII-MRXNPFEDSA-N 473.392 5.049 0 40 JKAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C3CCCCC3)C3CCCCC3)C2=O)cc1 15623893 CAVUNVZWNNSHKW-MUUNZHRXSA-N 467.654 5.245 0 40 JKAB CCOc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2[C@@H](C)CCc2ccccc2)cc1 15910610 TZNOOMWPXYZWRE-XAIGAUJOSA-N 499.636 6.372 0 40 JKAB Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1 15911226 CFDWLXZGBHUKLD-UHFFFAOYSA-N 477.348 5.929 0 40 JKAB CCC[C@H](Oc1ccc(Br)cc1)c1nc2c3cc(OC)c(OC)cc3nc(S)n2n1 15962726 TXQUPVHAFRNVNR-INIZCTEOSA-N 489.395 5.266 0 40 JKAB CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 16688484 LSJKIERVLXBRTR-JOCHJYFZSA-N 474.370 5.389 0 40 JKAB CCCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)c1 16737309 FJYWMKXXHPJFQD-RUZDIDTESA-N 454.526 5.815 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nnc2-c2c[nH]c3ccccc23)cc1 17315184 UFNOEFDCSXXHKN-UHFFFAOYSA-N 499.596 5.554 0 40 JKAB CCCCCCC(=O)Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18283270 ZPMZGBKZUKDYAP-FZDFQQAASA-N 479.576 5.959 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccc(Cl)cc2)cc1 20235463 PKFOBKLIEVVXKG-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 20241816 BLUBORPJEITTEF-UHFFFAOYSA-N 477.608 6.049 0 40 JKAB Cc1ccc(C)c(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)c1 20448484 WCHCSJMPYXMRKX-KRWDZBQOSA-N 454.979 5.349 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)c1 20448496 AKZLBUCYSQTFJW-KRWDZBQOSA-N 454.979 5.349 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c1 20528430 DWMQAFHBTSBXIT-SFQUDFHCSA-N 483.612 5.480 0 40 JKAB O=[P@@](c1ccccc1)([C@@H](c1ccc(Br)cc1)N1CCCCC1)N1CCCCC1 20530044 JTEKCZDZHMSEAY-FIPFOOKPSA-N 461.384 6.023 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4C)cc3s2)c(C)c1 20895036 AQPLVRUAPFWNEL-UHFFFAOYSA-N 491.638 5.970 0 40 JKAB COc1cccc(CNn2c(-c3ccccc3)n[nH]c2=S)c1OCc1ccc(Cl)cc1Cl 22110025 BNRYHBKLCGPKIJ-UHFFFAOYSA-N 487.412 6.246 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](c1ccccc1)c1ccccc1C)S(=O)(=O)c1ccccc1 22428252 SDRIGUJOYRDBOU-SSEXGKCCSA-N 498.648 5.659 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22431816 IKMJVGKKJHRPSJ-DEOSSOPVSA-N 485.049 5.728 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1ccccc1Cl 22576410 OLIMTBLIWJIJAG-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB NC(=O)c1c(NC(=O)c2ccccc2Oc2ccccc2)sc2c1CCN(Cc1ccccc1)C2 23153798 JLFPKPNDGNHEBU-UHFFFAOYSA-N 483.593 5.450 0 40 JKAB CC(C)c1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2ncc(-c3ccccc3)c2n1 27585268 BLILSZZYGYGYDM-UHFFFAOYSA-N 491.639 5.874 0 40 JKAB C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 28646804 BKRIPHYESIGPJC-FACDIJBUSA-N 460.743 6.335 0 40 JKAB biogenic COc1cc2sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)nc2cc1Cl 32128003 ZLMSIQJKXBCJAZ-UHFFFAOYSA-N 478.382 5.999 0 40 JKAB Cc1nc(-c2ccc(Oc3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)cc2)no1 32739703 UCVQAGKJSDGIIF-UHFFFAOYSA-N 485.569 5.341 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2nc(SCC(=O)Nc3cccc4ccccc34)cc(C)c2c1 33087778 YDHARZHODBAWQY-UHFFFAOYSA-N 493.654 5.458 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cccc3ccccc23)cc1OC 33404115 LBWCOOLETCMYLE-UHFFFAOYSA-N 461.299 5.494 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1Cl 34702339 HFBLTUNOKQFKHS-PQMLIQTNSA-N 488.009 5.208 0 40 JKAB c1ccc(Cn2c(CN3CCCCC3)nnc2SCc2csc(Nc3ccccc3)n2)cc1 36723680 YHFWDZIWMNHNLD-UHFFFAOYSA-N 476.675 5.805 0 40 JKAB Cc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)=NC2=O)ccc1F 40484942 WJSVFIOQLBJDCI-ZEQRLZLVSA-N 486.572 5.312 0 40 JKAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 44792488 LAVSJKMKLVGWIS-UHFFFAOYSA-N 486.874 5.332 0 40 JKAB COc1ccc2oc(C)c(C(=O)Nc3c(C(=O)Nc4ccc(F)cc4)oc4ccccc34)c2c1 46086751 KWDDDRYUGBBFBQ-UHFFFAOYSA-N 458.445 6.140 0 40 JKAB Cc1ccc(C(=O)NC[C@@H](C)Oc2cccc(CN3CCN(c4cccc(Cl)c4)CC3)c2)s1 55326958 DEMTTYVENDMJLX-LJQANCHMSA-N 484.065 5.229 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1cccc(Br)c1 59418726 ZZUKYHUZOJKSIT-YQORSWRPSA-N 464.746 5.196 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl 59435650 SKLXMKMPYKDELV-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(F)cc3)sc2c1 59489721 FGBFDLSDXBXMHK-UHFFFAOYSA-N 452.532 5.671 0 40 JKAB COc1ccc(C)cc1NC(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 67207900 SRUWIEOPUBKXDA-UHFFFAOYSA-N 472.423 5.059 0 40 JKAB Cc1cc(=O)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(Nc2ccc(F)c(C)c2)n1 67219961 BXGKLCDOLOANSF-UHFFFAOYSA-N 468.838 5.054 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC(C)C 67689365 GFIADLVZOQJASF-UHFFFAOYSA-N 474.424 5.244 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)cc1 67689422 DTVTVFORINQMQS-UHFFFAOYSA-N 479.989 5.228 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Cl)cc2[C@H](O)c2ccccc2)cc(OCC)c1OCC 72230019 XRPFBKKRSBLBBS-XMMPIXPASA-N 469.965 5.870 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@H](c2nc(Nc3ccc(C(F)(F)F)cc3)cc(-c3ccncc3)n2)C1 72341345 AXCLUHBVJQVKAO-SFHVURJKSA-N 499.537 6.416 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1 96295972 BYWZDPHXZQSASO-VGIVFFBQSA-N 486.693 5.385 0 40 JKAB biogenic,in-vitro O=c1c2cc(Cl)ccc2nc2n1CC/C2=C\c1ccc(OCc2cn3ccccc3n2)cc1 96924528 MTKNGSJBWYXBJO-QGOAFFKASA-N 454.917 5.221 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccccc1Cl 100032649 URRVCIDPQGGPLW-WCYRKSIYSA-N 491.975 5.600 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccco1 100429253 RECBMKIZBSISHS-LGGPFLRQSA-N 454.570 7.410 0 40 JKAB CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 100577965 FPAWZWCFCCVLGZ-FSSWDIPSSA-N 450.947 5.113 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@H]2C(=O)N1c1ccccc1 101146212 KPTSLMXGOYHPKY-PKTNWEFCSA-N 476.532 5.317 0 40 JKAB CC1=NN(c2ccc(F)cc2)C(=O)[C@@H]1[C@@H](c1cccc(O)c1)c1c(C)nn(-c2ccc(F)cc2)c1O 101827104 SBHURWKTKQLEFS-UKILVPOCSA-N 488.494 5.041 0 40 JKAB CCOC(=O)c1ccc(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)cc1 103004790 XQQFBZLIEMGORZ-PXLXIMEGSA-N 480.442 5.522 0 40 JKAB Cc1c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1F 106684765 SBYXTMSGNHASQL-MYYYXRDXSA-N 456.542 6.374 0 40 JKAB Fc1ccc(NCc2cc(Br)ccc2OCc2ccccc2Cl)cc1Cl 107042835 AHDFSCDDZIDBDO-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 118915931 CNHACNVJEKRLHF-JEBZPVOZSA-N 455.683 5.761 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cccc(Cl)c1)Nc1ccc(Oc2ccc(Cl)cc2)cc1 138729463 GSTHBEIDQPTMJX-UHFFFAOYSA-N 487.339 5.686 0 40 JKAB Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 169679614 HEFWBRVSCFCCMX-GJEUKYARSA-N 497.085 6.163 0 40 JKAB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4)C3=O)o2)ccc1Cl 214048306 XBMDXCWNHLQXGC-UDWIEESQSA-N 453.903 5.623 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 222705744 JEMPEKFRHZJCIX-FQEVSTJZSA-N 453.435 5.418 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 222772996 KLSUAUDGOATKAW-RUZDIDTESA-N 499.438 5.539 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222853088 IBSJSGHBYWHNBU-JOCHJYFZSA-N 497.488 5.567 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 222932374 LRJGZPCLXQFINN-KRWDZBQOSA-N 487.427 5.857 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 223010274 FKKKVABLBGTBQN-QGZVFWFLSA-N 495.447 5.493 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1)c1ccc2c(c1)CCCC2 223068081 FMTHPZUMGGFKMP-SANMLTNESA-N 476.642 5.864 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 223357857 IWFWNULUKHIGBL-QFIPXVFZSA-N 459.030 5.564 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(F)cc1 223366664 AVQSWICEAOXRTE-WXVAWEFUSA-N 476.592 5.068 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)c1 223556519 SNSBRSSKSFLEQV-XZOQPEGZSA-N 490.972 5.261 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224042101 QZZMTYKVPYGHHO-SFHVURJKSA-N 459.030 5.348 0 40 JKAB COc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1COc1ccc(-c2ccccc2)cc1 224224160 UMDBZVWIOPTQPA-QHCPKHFHSA-N 465.593 6.692 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 224272596 MJKIYLUBRQBKDH-MHZLTWQESA-N 493.047 5.502 0 40 JKAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1cc(C)cc(C)c1C 224281252 LQWVIFZVFKKAAH-UHFFFAOYSA-N 458.602 5.157 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 224286303 MFUVLFTUSPAIGS-RUZDIDTESA-N 483.439 5.702 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1 224356928 XJOMZVKJNNBKSB-PMACEKPBSA-N 458.450 6.206 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1nnc(-c2ccccc2)s1)S(=O)(=O)c1ccccc1 224431965 TXSOKCMPTOYCRE-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 224455622 RBLRIMXKWWTBKI-RUZDIDTESA-N 483.439 5.702 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 224604387 ROQLNURCBVZJRG-HSZRJFAPSA-N 459.055 5.341 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224751451 ROKLUZODUSIMNA-JOCHJYFZSA-N 450.623 5.363 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)cc1 224928432 ZUXSRCLMZOYHIS-UHFFFAOYSA-N 458.489 6.357 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1C 224979527 YKXJISMXZAYPDT-GDLZYMKVSA-N 486.631 5.684 0 40 JKAB CCC1(CC)C[C@H](NC(=O)COc2ccc(Br)cc2Cl)c2ccccc2O1 224989891 BHTGCRIROFOHSJ-KRWDZBQOSA-N 452.776 5.680 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)ccc1NC(=O)C(C)(C)C 225108036 UCFXTHGAQHKKLJ-RPWUZVMVSA-N 491.661 5.634 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 225127832 QYKJFMYNVXFKPZ-AREMUKBSSA-N 478.677 5.928 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 225333694 APNLXIGXTYWGCD-AREMUKBSSA-N 493.047 5.584 0 40 JKAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C 225368213 IPUBDVPCBQQMHM-KAYWLYCHSA-N 490.673 5.645 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225474639 LBHXHACOSKNKCE-MRXNPFEDSA-N 453.435 5.169 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 225480268 GQQUINOTUVWFNC-JXFKEZNVSA-N 495.845 5.203 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 225632024 UISTUYYMFTVTIF-YADARESESA-N 467.009 5.594 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Cl)s1)Nc1cccc2ccccc12 225698462 BOVGEAFVILPYDG-DNQXCXABSA-N 493.057 5.951 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1cccc(OCc2ccccc2Cl)c1 225777186 KTZOGPNPGADNHJ-UHFFFAOYSA-N 470.956 6.101 0 40 JKAB CC[C@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(OC)c(C)c1 225857996 NBAZPNXKWFNEDH-IBGZPJMESA-N 487.449 5.124 0 40 JKAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccccc4Nc4nc(C)cc(C)n4)cc32)cc1 225916181 RDRWPDOCUBCAOP-UHFFFAOYSA-N 493.567 5.301 0 40 JKAB Fc1ccc(CCCNC(=S)Nc2nc(N3Cc4ccccc4C3)cc(C(F)(F)F)n2)cc1 225969711 KYYOJLYKWKCTJL-UHFFFAOYSA-N 475.515 5.074 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCC4)cc(N4CCCC4)n3)CCCCC2)cc1 225989647 PSLUGGSYQGDIEM-UHFFFAOYSA-N 482.673 5.005 0 40 JKAB CC(=O)O[C@@H]1[C@H](C=C(C)C)O[C@@H]2C[C@]3(C)C4=C(CC[C@]3(C)[C@@H]2[C@@H]1C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC4 256546335 CPTYJLQLCCZXEV-SAJHZXSZSA-N 498.748 7.008 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(OC)c(OC(C)C)cc3Br)N21 260786592 YKKOJXROKUVMHP-OREJSRFESA-N 476.440 5.619 0 40 JKAB CCn1c(-c2ccc(Br)cc2)c(C)s/c1=N\C(=O)c1cc(OC)cc(OC)c1 408561709 KKGYSKOYDCYYIV-LNVKXUELSA-N 461.381 5.066 0 40 JKAB O=C(Nc1ccc(Cl)cc1)C(=O)Nn1c(C(=O)Nc2ccccc2F)cc2cc(Cl)ccc21 408579145 NAPLXXADZKXOAZ-UHFFFAOYSA-N 485.302 5.048 0 40 JKAB Cc1ccccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)Nc1cccc(Cl)c1 408582289 WIKFVHDSFZRQRC-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cc3c(ccc4ccccc43)o2)cc1OC 408622076 UDUYBLMCHUFHDF-UHFFFAOYSA-N 494.547 5.828 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccc(OC)cc3)cc2)cc(Br)c1OCC 408625084 WSGISFXAQFWQGR-UHFFFAOYSA-N 486.362 6.300 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2)S(C)(=O)=O)cc1C 408627923 RMZUNFBRNOMREZ-UHFFFAOYSA-N 498.648 5.789 0 40 JKAB Cc1nnc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)O)o1 408630511 AVBPRGZIICEIFU-MFOYZWKCSA-N 481.755 5.591 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408639044 DXZSXAFHULLIIK-LJQANCHMSA-N 491.374 6.931 0 40 JKAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 408647041 REZIZVGNODXPFL-LLVKDONJSA-N 461.139 5.014 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)Nc1ccccc1 408658019 KOGIHLZNUITZBH-NRFANRHFSA-N 480.520 5.167 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408678299 FDRQBXGXDYSUCX-SANMLTNESA-N 474.582 5.745 0 40 JKAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 408680947 UJVPPDKKHYPGMQ-QFIPXVFZSA-N 458.967 5.245 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2cc(Cl)ccc2C)cc1 408696153 WVAVITVXGRHRJW-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)nc1-c1ccccc1 408696395 AWZXYYVSICGOOA-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB CC1CCN(C(=S)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)CC1 408978049 GUOLTOGZVGTYGZ-UHFFFAOYSA-N 450.658 6.516 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)nnc1-c1ccccc1 409086971 ICHVYLQDFOTZGL-UHFFFAOYSA-N 485.329 5.477 0 40 JKAB CCc1ccccc1NCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 409119777 XSVQHWGJVHZOGI-UHFFFAOYSA-N 495.244 7.518 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2c(C)cc(Br)cc2C)o1 409171494 CEMCPDMWQCUQCV-UHFFFAOYSA-N 462.369 5.067 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c1 409175675 ULUXHWKYELTLJD-YDZHTSKRSA-N 492.984 5.902 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 409184376 XUAUCXPJQMUUFA-UHFFFAOYSA-N 494.388 7.611 0 40 JKAB Cn1c(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)s/c1=N\S(=O)(=O)c1ccccc1 409205671 JHUPSWRXVMUBAO-ZIADKAODSA-N 482.630 6.377 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C2=O)c1 409270131 FXWOTDJMUYKYBN-NDENLUEZSA-N 499.013 6.376 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@@H](c2ccc(OC3CSC3)cc2)N1c1ccccc1 409339689 KPGAXRUGNDQGBA-GDLZYMKVSA-N 478.617 6.547 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1C 409358481 UUPXZJPFUFIQML-UHFFFAOYSA-N 479.433 5.345 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C1=O 409361698 QTRXPCDPGZIGAC-UCQKPKSFSA-N 495.000 6.265 0 40 JKAB COc1ccc(OC[C@@H]2O[C@@H]3c4cc(Oc5ccccc5)ccc4OC(C)(C)[C@H]3C[C@H]2C(=O)O)cc1 585264417 BHXMNAAIFVSYAE-CFBHAYGYSA-N 490.552 5.885 0 40 JKAB CC(C)(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCc4ccccc4)CC(=O)O)ccc3O2)cc1 585266786 HQIMHKBPLGGORZ-HKBQPEDESA-N 485.624 5.690 0 40 JKAB Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)NCCC(C)C 585267451 MYEPPGCLFHUBRH-HHHXNRCGSA-N 491.079 6.341 0 40 JKAB COc1cccc(CC[C@@H]2O[C@@H]3c4cc(Cc5ccccc5)ccc4OC(C)(C)[C@H]3C[C@H]2C(=O)O)c1 2037872757 KRSQKNZEEQWDLE-UYIZUTNXSA-N 486.608 6.237 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)c1c2c(C(=O)Nc2ccc(Br)cc2)nn1-c1ccccc1 630633 RMXXFXRCDNUSBX-MHECFPHRSA-N 450.380 6.062 0 40 JKAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(Cl)cc4c3C)cc2)c1C 634084 YCEJFOSSJLJUAW-UHFFFAOYSA-N 459.911 5.053 0 40 JKAB CCOC(=O)CSc1ncnc2c1sc1nc(C)c(C(C)=O)c(-c3ccc(OC)cc3)c12 642987 GOCJUQYPXOSCRV-UHFFFAOYSA-N 467.572 5.081 0 40 JKAB COc1ccc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1OC 717967 GEJCHVDPVJKLDU-RUZDIDTESA-N 457.555 5.331 0 40 JKAB O=C(Nc1cccc(Cl)c1)N(Cc1nnc2n1CCCCC2)c1ccc(Br)cc1 720080 GZKSGBAGWUSJBA-UHFFFAOYSA-N 474.790 5.659 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1)C(c1ccccc1)c1ccccc1 831406 FFXXVTQXIVGGII-MUUNZHRXSA-N 473.576 5.666 0 40 JKAB O=C(NCc1ccccc1)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 867002 OAQVYUSQNIXZQB-JKSUJKDBSA-N 452.839 5.266 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc(C(F)(F)F)cc1 901560 MVYZNEDDZUIDEV-UHFFFAOYSA-N 463.428 5.974 0 40 JKAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccccc2)n1 925087 ALTXUGZRGNJCTN-UHFFFAOYSA-N 490.658 5.314 0 40 JKAB Cc1sc2nc3sc4c(n3c(=O)c2c1-c1ccccc1)C(=O)N(c1cccc(Cl)c1)C4=O 938943 RQINVDZIQKZPKL-UHFFFAOYSA-N 477.954 5.400 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1cccc(Cl)c1 1099428 UVGQIXMGZISZEJ-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 1224571 NVGKWZVONPHEBH-UHFFFAOYSA-N 485.609 5.581 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)Cc1cccs1 1331719 LRIKJZMAIQUGBD-NDEPHWFRSA-N 486.612 5.559 0 40 JKAB Cc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(C)c(F)c2)cc1 1333120 IREORUKJTQVMKU-RUZDIDTESA-N 472.495 5.398 0 40 JKAB CC(=O)c1ccccc1-c1ccc(Cn2c(C)nc3cc(NC(=O)C(C)(C)C)c(C)nc32)cc1 1336337 LHDXXQCHRKYWKQ-UHFFFAOYSA-N 454.574 5.951 0 40 JKAB CCc1nc2ccc(C(=O)Nc3nc(-c4ccc5c(c4)CCN5C(=O)C4CC4)cs3)cc2nc1CC 1355635 BNGMEAPUEQZVBM-UHFFFAOYSA-N 497.624 5.430 0 40 JKAB O=C(c1cccc(Cl)c1)N(Cc1cccnc1)Cc1cc2cc3c(cc2nc1Cl)OCO3 1367951 RHZVLXWZHHVWLQ-UHFFFAOYSA-N 466.324 5.508 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)c1cccc(Br)c1 1772408 UUPRUGBQDAHPFF-UHFFFAOYSA-N 487.305 6.720 0 40 JKAB CN(C(=O)CSc1nc(Cc2ccccc2)nc2sc3c(c12)CC(C)(C)OC3)c1ccccc1 1811510 NUFYOSHTIPRGAZ-UHFFFAOYSA-N 489.666 5.889 0 40 JKAB O=C(OCc1ccccc1)c1ccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)cc1 1837793 OENBKDCGPJRXBG-UHFFFAOYSA-N 483.907 6.290 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)cc1 2093727 MYMGAOANPSJUTL-UHFFFAOYSA-N 492.413 7.201 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)c3c(C)n(C)c4ccccc34)ccc12 2095418 ADXDXCVXQVTXOM-UHFFFAOYSA-N 465.549 6.062 0 40 JKAB biogenic CCOc1ccccc1-c1nc(C(=O)NCc2cccc(Cl)c2)cc2c1[nH]c1ccccc12 2119885 WPPIBTJBXPVNRX-UHFFFAOYSA-N 455.945 6.365 0 40 JKAB biogenic Nc1c(C(=O)c2ccc(-c3ccccc3)cc2)oc2nc3c(c(-c4cccs4)c12)CCc1ccccc1-3 2180965 GHQMQCGPGYOAEU-UHFFFAOYSA-N 498.607 7.802 0 40 JKAB Fc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 2255197 LKEULIYCPWQMLE-PKTZIBPZSA-N 465.315 5.937 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)cc1 2301437 GRNOCEVVIPHYDN-JOCHJYFZSA-N 490.650 5.828 0 40 JKAB Cc1c([C@H](Nc2ccc(I)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 2322877 OFYPCTJECRWZSB-HSZRJFAPSA-N 495.364 5.291 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 2346022 KHGCDKNTCXAASU-XMMPIXPASA-N 482.561 6.168 0 40 JKAB Cc1cc(C)c(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(Cl)c1 2354155 OXFMJGLDODQVSS-UHFFFAOYSA-N 495.450 7.627 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 2430213 NHTRSIUFZJYIDW-UHFFFAOYSA-N 499.423 6.192 0 40 JKAB Clc1ccc(-c2nnc(SCc3cccc(Br)c3)n2-c2ccccc2)cc1 2450658 OMWJTLMEXNDHHP-UHFFFAOYSA-N 456.796 6.643 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1 2593024 XEBDVDWRKXOZMH-CYBMUJFWSA-N 470.019 6.850 0 40 JKAB CN(C)c1ccc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 2614012 VATWTCDXXMIYFY-UHFFFAOYSA-N 455.008 5.809 0 40 JKAB COCCNC(=O)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccc(Cl)cc1 2713050 CJCXCICZQLZJIX-ZHZULCJRSA-N 492.881 5.152 0 40 JKAB COc1ccccc1C(=O)Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1ccccc1 3223873 UAGMMNISIJZBLX-UHFFFAOYSA-N 460.537 6.544 0 40 JKAB O=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)Nc1ccccc1OC(F)F 3283729 PJXAUBXZQPSHRK-UHFFFAOYSA-N 465.374 5.769 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3)c1ccc(O)cc1O 3309645 MYBMXHVUKUJTDB-UHFFFAOYSA-N 470.616 5.228 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)N[C@H]3CCCC[C@@H]3C)c12 3311884 CPYMDJUNUORKRT-UWJYYQICSA-N 488.613 5.309 0 40 JKAB C[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)N1CCCc2ccccc21 3314613 VSGUYFPNXZSQQN-ZDUSSCGKSA-N 455.992 6.065 0 40 JKAB Cc1cc(=O)oc2cc(OCC(=O)O[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)ccc12 3334355 AFOWIBROLASTJO-MUUNZHRXSA-N 467.477 5.129 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3ccccc3C)c2c1C 3355512 LZSHQMLPXHITTO-UHFFFAOYSA-N 450.585 6.569 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCc2nc3ccccc3s2)c1 3446657 PGLBAIUWTGUNEI-UHFFFAOYSA-N 453.541 5.038 0 40 JKAB COc1ccc(Nc2nc(-c3ccccc3)c(C(=O)Nc3ccc(F)c(Cl)c3)s2)cc1 3526102 UYRPOMBSSRGQMC-UHFFFAOYSA-N 453.926 6.607 0 40 JKAB O=C(NCc1ccco1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 3598041 WRWDXXAOZDLAQA-UHFFFAOYSA-N 480.973 5.259 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OCc1ccc(Cl)cc1 3666285 ZOWVSKWHRYRZAH-BKUYFWCQSA-N 468.336 6.316 0 40 JKAB C(CCCCCCCCCCOC1CCCCC1)CCCCCCCCCOC1CCCCC1 4722595 CUIWJFPMXYVLEI-UHFFFAOYSA-N 478.846 10.707 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(OC)c(Nc2nc(-c3ccccc3)nc3ccccc23)c1 6161475 HHSLZLFVQBFYBH-UHFFFAOYSA-N 462.575 5.080 0 40 JKAB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc2sc(C(=O)Nc3ccc(F)cc3)c(N)c12 6246348 RCSQREXTVSLEDE-UHFFFAOYSA-N 483.568 6.921 0 40 JKAB Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5CCC[C@H]6CCCC[C@@H]65)C4=O)cc3)sc2c1 8414617 AAUUMHAFSZYNOZ-YFXJRYMSSA-N 459.615 5.558 0 40 JKAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(=O)Nc2ccccc2)C1 8445657 BGZNRLIQOISWGA-AWEZNQCLSA-N 469.404 6.140 0 40 JKAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCc2ccccc2)cc1 8606572 GWXZMNPJTRLTCK-MHZLTWQESA-N 453.542 5.707 0 40 JKAB aggregator Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)c1 8724296 GVNIKLYRTVEESO-HSZRJFAPSA-N 480.684 5.582 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)Cc2cccc3ccccc23)cc1Cl 8827266 HMAPVGOZDPXUCW-UHFFFAOYSA-N 469.924 6.660 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccccc3C)CC2=O)cc1 8871467 ACMMQFNUXXCEIH-HSZRJFAPSA-N 453.586 6.033 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N(C)Cc2ccc(SC)cc2)cc1 8987242 RDNRMBZVGWSZRJ-SFHVURJKSA-N 463.603 5.128 0 40 JKAB COCCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cccc(C)c1 8987339 FLOHOXSJLPYJON-AWEZNQCLSA-N 465.406 5.326 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccc(C)cc4)cc3O)ncnc2C(F)(F)F)cc1 9042841 PPZBRQDSBNRNSR-UHFFFAOYSA-N 466.459 6.431 0 40 JKAB biogenic O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc2c(c1)OCCO2 9064597 SLVKEJLZHIFGEB-UHFFFAOYSA-N 465.918 5.046 0 40 JKAB Cc1ccccc1-c1nc2c(c(SCc3cccc(F)c3)n1)Cc1c(CO)cnc(C)c1O2 9116405 ZJQKSKYAPSCTQJ-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccccc1Br)CC2 9139467 CXADVGXGJWIJSK-NRFANRHFSA-N 458.377 5.316 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1 9226727 ONBXAMHXDPCMSR-DYVFJYSZSA-N 454.748 5.066 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9236971 NANSCSWMUAVIFL-PMACEKPBSA-N 499.493 5.501 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2ccccc2OC(C)C)cc1 9345317 LCGIGRFSKGEEPS-UHFFFAOYSA-N 458.558 5.719 0 40 JKAB Cc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1 9354905 SFUKVUIMAJXHRX-QHCPKHFHSA-N 469.404 5.606 0 40 JKAB O=C(Oc1ccc(Cl)cc1C1=NN(C(=O)c2ccccc2)[C@H](c2ccccc2)C1)c1ccccc1 9424148 RQGMAMLLXRGUMV-SANMLTNESA-N 480.951 6.551 0 40 JKAB Cc1ccc(C)c(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccccc2Br)c1 9463447 BCIMGXQKMQPXPQ-UHFFFAOYSA-N 475.386 6.063 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9595146 IWZRABQXLHMQCW-MRXNPFEDSA-N 493.633 5.527 0 40 JKAB Brc1cccc(-c2noc(CSc3nnc(C4CC4)n3-c3ccccc3)n2)c1 9711761 FXPIONJRJIAEKR-UHFFFAOYSA-N 454.353 5.250 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(oc3ccccc32)c1=O 9751203 WZCCPQMTIAZNDQ-UHFFFAOYSA-N 455.967 5.573 0 40 JKAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(C)c(C)c1 9855905 ZCWGWZNEDSIWGF-UHFFFAOYSA-N 452.554 5.359 0 40 JKAB CCN(C(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1)c1cccc2ccccc12 9875030 KFMJIFJIIJFZCI-UHFFFAOYSA-N 471.630 5.162 0 40 JKAB CCn1c(SCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)nnc1-c1ccncc1 9911399 XJYITEMFAFDABH-UHFFFAOYSA-N 467.982 5.024 0 40 JKAB COc1cccc2cc(-c3csc(NC(=O)CCCS(=O)(=O)c4ccc(C)cc4)n3)oc12 10749056 RVGWBLACCCKBJH-UHFFFAOYSA-N 470.572 5.066 0 40 JKAB CCc1cc(-c2n[nH]c(N)c2-c2nc(C)cs2)c(O)cc1OCc1ccc(Cl)cc1Cl 11867303 XJYAWWXLCWXDTR-UHFFFAOYSA-N 475.401 6.245 0 40 JKAB O=C(/C=C/c1ccco1)N(Cc1ccc(-c2cc(Cl)ccc2Cl)o1)[C@@H]1CCS(=O)(=O)C1 11914986 FQSKNTLRLPIURQ-CDVVCGDMSA-N 480.369 5.076 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccc(F)cc2)ccc1N1CCCCC1 12497124 GBSKZNFRDMXXID-UHFFFAOYSA-N 498.580 5.269 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(CSc2nc3ccccc3[nH]2)cc1 12540230 AOYQSTYUNDIAIU-UHFFFAOYSA-N 470.598 5.734 0 40 JKAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2NC2CCCCC2)cc1 12541688 ZNROPCVFWUCHRX-UHFFFAOYSA-N 455.502 5.209 0 40 JKAB C[C@H](OC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 12566727 RMYQFYZGGAJMEU-AWEZNQCLSA-N 494.827 7.123 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)cc1OCC 12597538 GMBQNBXPAVFMKY-UHFFFAOYSA-N 489.601 5.166 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1ncc(C(F)(F)F)cc1Cl 12813003 QJGPXONTNZAGIJ-UHFFFAOYSA-N 468.932 5.024 0 40 JKAB Cc1ccc(Oc2ccccc2NC(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1 12815553 ODIMJEWFQWZFDN-UHFFFAOYSA-N 478.346 5.289 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 13063691 VUZPUDQKEKRHDK-HHHXNRCGSA-N 484.648 5.411 0 40 JKAB O=C1C[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)c2cccc3cccc1c23 13071064 PSTRAUXJEKUKDY-XMMPIXPASA-N 479.377 7.173 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cc1 13121363 VUZJAPXGMPHADP-UHFFFAOYSA-N 480.977 5.563 0 40 JKAB Clc1ccccc1-c1nnc(SCc2csc(-c3ccccc3)n2)n1Cc1ccccc1 13146423 YCVFRXWRFPWKSJ-UHFFFAOYSA-N 475.042 7.063 0 40 JKAB O=C(c1ccccc1F)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 13148323 MLNJSZSMCIGEPH-MRXNPFEDSA-N 461.356 5.538 0 40 JKAB Cc1ccc([P@@](=Nc2ccc(SC(F)F)cc2)(N(CCC(C)C)CCC(C)C)C(C)(C)C)o1 13305789 IJSSGYIZIXOVFA-JGCGQSQUSA-N 498.664 9.169 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13497604 LWYACIOCNOVYNG-RUZDIDTESA-N 466.603 5.424 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2C(C)=O)c1 13497958 ZFMYWPLCBNEZPY-MHZLTWQESA-N 490.625 5.335 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1 13498304 PRHTUUBSYDZXRZ-MHZLTWQESA-N 489.641 5.391 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1Cl)N(Cc1cccs1)C(=O)c1ccccn1 13502079 KBALRBLESYWWJT-HSZRJFAPSA-N 468.022 5.629 0 40 JKAB Cc1csc(NC(=O)CCC(=O)N(c2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)n1 13505634 MXNJKSZOJSRLFV-RUZDIDTESA-N 490.629 5.004 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)NCc3ccccc3)cnc2n1Cc1cccc(Cl)c1 13509827 FYPAWFSGNOOOSF-UHFFFAOYSA-N 461.997 6.106 0 40 JKAB O=C(Nc1s/c(=N\c2ccccc2)n(C[C@@H]2CCCO2)c1-c1ccccc1)c1ccccc1 13564552 WDJGTLDKLKJIIG-TXYDOONASA-N 455.583 5.880 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13679133 BCIKYGPPVBGWHA-HNNXBMFYSA-N 475.825 5.136 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccccc3)c3cc(Br)cc(C)c3n2)cc1 13896944 LTERGQUUDLGCFA-GOSISDBHSA-N 459.387 6.772 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)[C@H](C)c3nc4ccccc4s3)cc2)cc1 14093541 OKFBNZUJTLPINY-QGZVFWFLSA-N 474.586 5.189 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(COc3ccc(Cl)cc3)n2C)c2ccccc2)c1 14129497 WIWKIZCIWFAZBZ-DEOSSOPVSA-N 493.032 6.136 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)c(F)c1F 14272178 HPBAUGBGLIGOFD-UHFFFAOYSA-N 464.802 6.274 0 40 JKAB C[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 14359217 KLIQTAKNHLYQGM-HSWHQYOUSA-N 495.428 5.318 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@@H]1c1ccco1 15952901 GKOJHBVVRMOYJR-HXUWFJFHSA-N 476.330 5.248 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 16035786 NJDLUIAOOMCSMQ-SJORKVTESA-N 486.615 5.246 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(C(C)(C)C)cc2)Nc2nc3ccccc3n21 16284907 ZFLKJMPLADENNN-MHZLTWQESA-N 464.613 6.987 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)c3ccc4ccccc4c3)n2-c2ccc(Cl)cc2)c1 16807925 MGXUWYLIBZAVLB-UHFFFAOYSA-N 485.996 6.725 0 40 JKAB Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 17011896 OGAIVUXXSGUCCP-UHFFFAOYSA-N 485.979 5.513 0 40 JKAB O=C(Nc1nc(-c2csc(NC(=O)c3ccc(Cl)s3)n2)cs1)c1ccc(Cl)s1 17170231 DUDYFEOSARCFTH-UHFFFAOYSA-N 487.440 6.201 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)c(C)c2)cc1C 17248886 BYTBQRIOYYSPAZ-UHFFFAOYSA-N 497.418 5.862 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccc(C)cc2)cc1 19856301 VMZSPHRTPZBILE-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19935993 SNCGFTSBYSTSAY-JOCHJYFZSA-N 493.412 5.393 0 40 JKAB CCOc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 20043713 GVCNFUNMHYECJK-UHFFFAOYSA-N 472.994 5.086 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c(Br)c1 20144463 CKAYMTVUNIOPEZ-UHFFFAOYSA-N 464.743 5.489 0 40 JKAB CCOC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc(C)c1-c1ccc(F)cc1 20168004 HFXMUZOCBANRSL-UHFFFAOYSA-N 455.595 6.584 0 40 JKAB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)CC1 20241862 CFGNHIZUBHYJBX-UHFFFAOYSA-N 480.406 5.032 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)cc3)nc2c1 20353263 JXBOADRTFNGKHL-HNNXBMFYSA-N 494.016 6.797 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1cnc2ccc(F)cc2c1N1CCN(c2ccccc2F)CC1 20382214 CUBHFBMZBQCFIX-UHFFFAOYSA-N 499.970 5.326 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3cccc(Cl)c3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448529 KJQMQYMKWZFHIU-AWEZNQCLSA-N 461.370 5.386 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(CCc1ccc(Cl)cc1Cl)C3 20610232 OUDMBNLVPNKRIY-UHFFFAOYSA-N 480.391 6.394 0 40 JKAB biogenic COc1ccc(-n2nc3ccc(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3n2)cc1Cl 20610868 DJHOXDSGGSVKQZ-UHFFFAOYSA-N 464.953 5.398 0 40 JKAB CCOc1cc(CNCc2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22076725 YPXQBVNDQZLEMT-UHFFFAOYSA-N 464.820 7.223 0 40 JKAB c1ccc(C(c2ccccc2)n2nnnc2[C@@H](c2ccc(-c3cccs3)s2)N2CCOCC2)cc1 22611834 RAAIZMNZZGKORG-AREMUKBSSA-N 499.665 5.522 0 40 JKAB COc1ccc(N2C(=O)/C(=C\N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c3ccccc3C2=O)cc1OC 23409102 HZCAUZBDQLODHJ-GADDZHLNSA-N 486.612 5.426 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 27118227 URDLIACGZJBZLB-QFIPXVFZSA-N 479.650 5.081 0 40 JKAB CCCOc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccc(C)cc2C)=C(C)Nc2ncnn21 27563774 BEZRLTHZSJKIIA-QFIPXVFZSA-N 496.409 5.374 0 40 JKAB O=C(c1cccc(Cl)c1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@H]1CCS(=O)(=O)C1 27664047 TVUKZYRZISQRJM-IBGZPJMESA-N 497.922 5.448 0 40 JKAB COc1cccc(C(=O)N(Cc2ccc(-c3cc(Cl)ccc3Cl)o2)[C@H]2CCS(=O)(=O)C2)c1 27664061 AQGVTYPLFCHIER-KRWDZBQOSA-N 494.396 5.092 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3cc(C)cc(C)c3)CC2=O)cc1 27789048 VYWOJWYSMOEUAJ-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB O=c1c(Nc2cc(C(F)(F)F)ccc2Cl)nnc(SCc2ccco2)n1-n1cccc1 28536267 QUYBBZRLEQZIJG-UHFFFAOYSA-N 467.860 5.052 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(-c4ccncc4)n3Cc3ccccc3)cs2)c1 30550821 FHZPCTCLAYNTNG-UHFFFAOYSA-N 471.611 5.813 0 40 JKAB O=C(Nc1ccc(O)c(-c2nc3cnccc3o2)c1)c1cccc2c(Br)cccc12 32103933 XBSNAEVWEUJDSC-UHFFFAOYSA-N 460.287 5.763 0 40 JKAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4c(C)cc(C)cc4C)o3)c3ccccc3n2)cc1 32810125 SAAUKYZEYGUQDG-UHFFFAOYSA-N 494.620 6.916 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CN1C(=O)[C@H](c2cccs2)N(Cc2ccccc2)C1=O 32925493 IWMCZBCYGVPBSK-SANMLTNESA-N 489.641 6.139 0 40 JKAB Clc1ccccc1CNc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 33012222 MDSKTIZVVAPGTM-UHFFFAOYSA-N 450.995 5.456 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1 34933883 GIRMJSNETFPPRW-UHFFFAOYSA-N 462.933 5.456 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 35031505 MYBALPAZTSJIAM-HOLBEBDISA-N 464.694 5.232 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)n2-c2ccc(Cl)cc2)c1 36266928 VUTDNRWHMUDTCZ-KGVIQGDOSA-N 469.054 5.929 0 40 JKAB Cc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC(C)C)cc4)=NN23)cc1 36352179 IBGRMDNJFSKPRY-RSXGOPAZSA-N 477.402 6.787 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3ccc(Cl)cc3Cl)o2)cc1 39765797 PYMZMDRWSXIQGT-UHFFFAOYSA-N 483.311 5.557 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1)c1ccccc1 39766053 JYHBACHUXWXQDL-HXUWFJFHSA-N 476.020 5.682 0 40 JKAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 44947709 RJCTVHXNMFGSJF-QGZVFWFLSA-N 467.034 7.009 0 40 JKAB COc1cc(C(=O)Nc2ccc3c(c2)nc(CN2CCC(C)CC2)n3C(C)C)cc(OC)c1OC 46007474 GYNWAXGCOPGJMX-UHFFFAOYSA-N 480.609 5.127 0 40 JKAB COc1cccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NC5CCCCCCC5)C4)nc23)c1 49421342 TXDWRJBOZBXMPQ-IBGZPJMESA-N 494.661 5.106 0 40 JKAB COc1ccc(C(=O)N2c3c(OC)cc(OC)cc3[C@H](Nc3ccc(OC)cc3OC)C[C@@H]2C)cc1 51367116 GYFAHERJSPVRNR-BXKMTCNYSA-N 492.572 5.322 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2nnc(SCCCc3nc4ccccc4o3)n2Cc2ccco2)C1 58166597 CGFGPGNJVDZNPP-HDICACEKSA-N 451.596 5.268 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1)Nc1ccccc1F 58961900 DVMOLEQRWKEQFI-UHFFFAOYSA-N 481.530 5.117 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)NCc1ccco1 59489599 TWSRTRXVKLJGEG-UHFFFAOYSA-N 457.964 5.204 0 40 JKAB CCCCOc1ccc2oc(C)c(C(=O)Nc3nnc(SCc4ccccc4C)s3)c2c1 61997185 BGBOQFFFFXWOIT-UHFFFAOYSA-N 467.616 6.625 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)c1 67216590 OTCJFSTWLDWNNG-UHFFFAOYSA-N 474.032 5.553 0 40 JKAB CC(C)n1c(/C=C\[C@@H](O)CC(=O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21 71609610 CHEYRYWZYKYUHU-DDAIRQTISA-N 465.565 6.093 0 40 JKAB Cc1cc(C)n(Cc2cccc(C(=O)Nc3ccccc3SC[C@H]3CC3(Cl)Cl)c2)n1 72278401 IWXRVQPKXHDFHP-LJQANCHMSA-N 460.430 6.086 0 40 JKAB COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96116334 NPFRSGNCODURBB-LJQANCHMSA-N 482.435 5.168 0 40 JKAB biogenic CCOC(=O)C1CCN(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)CC1 96399901 DXRSYJAHPQMYFI-KOTZONKWSA-N 485.628 5.085 0 40 JKAB CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O 98044259 JMBKBGOKNZZJQA-HSZRJFAPSA-N 482.577 5.016 0 40 JKAB COc1ccc([C@H]2c3c(ncn(Cc4ccco4)c3=N)Oc3ccc4ccccc4c32)cc1OC 100972817 GDHOAMPNIFXECA-XMMPIXPASA-N 465.509 5.460 0 40 JKAB O=C(Nc1ccc(OC(F)F)c(Cl)c1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102444200 NPICVPXSPAOLRH-FPXVXZFJSA-N 457.308 5.121 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=S)Nc3ccccc3)[C@@H](c3ccc(Cl)cc3)C2=C(O)C1 102928193 VNJIPCSQYDSEMQ-SANMLTNESA-N 488.056 8.003 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)c3ccccc3)[C@H](c3ccc4c(c3)OCO4)C2=C(O)C1 103869841 KRISETOMKNHMAU-HHHXNRCGSA-N 466.537 6.522 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3c(C)n(Cc4ccccc4Cl)c4ccccc34)C2=O)c1 106706022 KBGWZRUIOIOZKZ-YSMPRRRNSA-N 487.024 7.196 0 40 JKAB C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]12 138906824 UCIIXGHGTDCYOT-CFSSXQINSA-N 477.775 5.401 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1 222679191 KSUWQFTZVOLZHD-AWEZNQCLSA-N 473.853 5.682 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc4ccccc34)ccc2Cl)cc1C 222850502 MWVUVSRUDXJOSM-UHFFFAOYSA-N 479.001 5.841 0 40 JKAB C[C@@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222926387 DQLKQFONJITAQX-HXUWFJFHSA-N 462.615 5.023 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 222973004 AKIQUVBNPRWIPE-INIZCTEOSA-N 499.866 5.974 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)c(C)n(-c2cccc(Cl)c2)c1C 223084778 PMDJKQSGAHOLKR-UIOOFZCWSA-N 479.093 6.756 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 223310897 KOUQHIQCNNQMJC-RUZDIDTESA-N 483.439 5.702 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1C(C)C 223349815 SVJIMUHXHSJYPE-GOSISDBHSA-N 477.476 6.523 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223368181 XEXXUBPHHFKCEP-FQEVSTJZSA-N 487.880 6.073 0 40 JKAB O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCC1CCCCC1 223523694 XXTIPUSHLYFZAR-UHFFFAOYSA-N 488.959 5.251 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 223760892 UGAQMFAVRINZFE-HOFKKMOUSA-N 490.619 5.376 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 223776670 HSYSARXHSKYUND-RPWUZVMVSA-N 496.419 6.834 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 223908873 JDOJFHXERSMGNQ-FNZWTVRRSA-N 497.466 6.091 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(Cl)cc1 223917788 IDJGSCQGAYCLOP-KRWDZBQOSA-N 495.845 5.205 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223978800 WBBQKTNFMASUED-GOSISDBHSA-N 493.500 6.011 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 224026900 PKJKDASKCUDLOP-UHFFFAOYSA-N 454.935 5.276 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1C 224359807 IFLLNMAPCYEZSA-MHZLTWQESA-N 490.619 5.296 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 224444375 HUIUMUAZOBLERN-PKTZIBPZSA-N 482.005 6.795 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 224478940 AZAGLRXFIKCMKU-NRFANRHFSA-N 467.462 5.479 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 224503329 ZLOGGXDYSCIOQE-QFIPXVFZSA-N 465.421 5.404 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 224582281 WELJGMPZWQUEIO-RPWUZVMVSA-N 471.538 5.226 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCC1 224643575 AWRGOFMBPUKPHL-IBGZPJMESA-N 459.055 5.358 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)c1C 224743495 IPXKOAHTHYQZKF-UHFFFAOYSA-N 450.560 5.388 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224822460 CWMMTJNLUYLNBP-UHFFFAOYSA-N 480.630 5.590 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 224846467 GHOMTWGQNSLAGI-UHFFFAOYSA-N 470.985 5.236 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 224925718 KHTKLEJCRPJANU-UHFFFAOYSA-N 484.268 6.005 0 40 JKAB COc1ccc(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)c(OC)c1 224952979 FGIKSWXGLRXOEP-UHFFFAOYSA-N 479.330 6.041 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)ccc1NC(=O)C(C)(C)C 225093336 DPVATTHMHOCGEO-XZOQPEGZSA-N 477.634 5.197 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1C 225154832 RLLKLHWRUIOXDW-BJKOFHAPSA-N 461.635 5.472 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 225249143 NCZMPGCDWHKBAR-MUUNZHRXSA-N 472.604 5.457 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 225285702 NYZXDZLPGJXBAJ-SJORKVTESA-N 497.488 5.567 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1 225312441 BBFBTUTWLTWZCE-MIKFSWKUSA-N 450.538 5.573 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 225468373 PUXZUUOOVLIVQX-UHFFFAOYSA-N 478.658 5.194 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1 225532871 RDONHWJCQKMBBN-SXOMAYOGSA-N 481.625 5.182 0 40 JKAB O=C(N[C@@H]1CC2(CCCCC2)Oc2ccccc21)C1CCN(Cc2ccc(Cl)cc2F)CC1 225573513 KQUPGNRAFREFRB-XMMPIXPASA-N 471.016 6.034 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 225615024 UKMMWDIHMIAVAM-KRWDZBQOSA-N 467.462 5.726 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)c1 225649429 YEHSTXXXGFLDAR-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 225658886 YIFPQINCYMBGEU-KRWDZBQOSA-N 467.462 5.416 0 40 JKAB C[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)C1 225975744 ICXNVZWHGIUWNL-MRXNPFEDSA-N 478.493 5.818 0 40 JKAB COc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225982160 DJYKDYQUFPCOKO-UHFFFAOYSA-N 473.646 5.194 0 40 JKAB COc1ccc(C2=NN3[C@H](c4ccccc4OC)Oc4ccc(Br)cc4[C@H]3C2)cc1 248184088 GJLWAMOELXFABW-QPPBQGQZSA-N 465.347 5.709 0 40 JKAB COc1ccccc1-c1cc(-c2cc(Cl)c(C)cc2OCC(=O)O)nn1CCc1ccccc1 257282818 OVKIVRXZUBJVPM-UHFFFAOYSA-N 476.960 5.894 0 40 JKAB Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2nccn4cccc24)C3)cc1NCc1ccncc1 257315882 VDCHXLWYQTUXMK-DQEYMECFSA-N 465.601 5.276 0 40 JKAB COc1cc(C(=O)N(CCc2ccccc2)CC(=O)O)cc2c1O[C@@](C)(Cc1ccc(Cl)cc1)C2 257324463 WOUDBIXEGVDNHF-NDEPHWFRSA-N 493.987 5.054 0 40 JKAB O=C1CS[C@H](c2c(OCc3cccc(F)c3)ccc3ccccc23)N1c1ccc(Cl)cc1 408556141 HYDUCIJKNBPJIR-AREMUKBSSA-N 463.961 6.990 0 40 JKAB O=C(O)c1cccc(NCc2c(OCc3ccc(Br)cc3)ccc3ccccc23)c1 408612555 SLYOAKQLIOETLJ-UHFFFAOYSA-N 462.343 6.492 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1NC(=O)c1ccccc1 408618367 FXVYBQGRYYMPTO-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB O=C(O)/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408633611 KVJCHQDIOFGBTM-BOPFTXTBSA-N 495.973 5.963 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)ccc1OC 408634789 UPIGRRPEYIISEA-UYRXBGFRSA-N 459.955 5.244 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 408694151 CTYBHWJQCVRIRV-OAHLLOKOSA-N 479.385 5.509 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(Br)cc2)c1 408697794 JPKYMGJNKOHSMW-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB CCOC(=O)C1CCN(C(=S)Oc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1 408735429 PWBWEYNTVSHROT-UHFFFAOYSA-N 497.620 5.903 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 408772698 FFDUZFBXHQFVMT-HSZRJFAPSA-N 467.388 5.476 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc(Cl)c1OCc1ccccc1Cl 409057543 HGICQYSKXZHRKH-ZDLGFXPLSA-N 452.359 6.026 0 40 JKAB CCOc1cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCc1ccccc1 409076573 BNLHLWDZHVRBMD-UHFFFAOYSA-N 466.533 6.371 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2ccccc2)cc1C 409101853 WWPZJXCPFALKRF-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1O[C@@H](C)CC 409170735 XLSXUUGDJZHVTH-PCXKXAPESA-N 488.993 5.591 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N1CCN(c2ccc(F)cc2)CC1 409182920 PLWQNUHDFGJYOO-DQFUCLPLSA-N 481.615 6.085 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C1=O 409214776 YCBLJMMMQLOEHO-YXHQGMJNSA-N 464.337 5.087 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)N2 409336141 LUUZEROWWZRRER-ZYAQVELZSA-N 459.973 6.914 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1Br 409343583 HLPJCYSIOFWQHS-ODLFYWEKSA-N 489.391 5.140 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1OC 409353129 HFHWIULBGJDFJL-HMAPJEAMSA-N 468.575 5.166 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)o2)cc1 409366010 ZAQMOZXPLPFDOQ-UHFFFAOYSA-N 472.781 5.902 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl 409370372 PSPLGXGEQXYLIL-SFHVURJKSA-N 487.021 5.268 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 409389742 RSBUZMSKZXEDRU-UHFFFAOYSA-N 464.631 5.258 0 40 JKAB CCCOc1ccc(OC)cc1-c1ccc(C(=O)O)c(COc2ccc(Oc3ccccc3)cc2)n1 585265987 XBHCDPCOUTVJPZ-UHFFFAOYSA-N 485.536 6.616 0 40 JKAB CCc1ccc(C(=O)N2CCC3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)cc1 643558015 GBULFRYGSZHYQB-UHFFFAOYSA-N 469.025 5.508 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(C(=O)c2cc(Cl)cc(Cl)c2)Cc2ccccc21 643588235 DZDVDLMUGOGEPI-UHFFFAOYSA-N 461.433 6.589 0 40 JKAB CC1(C)CC[C@@]2(C)CC[C@@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]5CC[C@@]43C)[C@H]2C1 2060989287 JFJQCVDVJJKAJJ-YEOUETJBSA-N 458.727 7.314 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(O[C@@H](C)C(=O)OCC(C)C)ccc3c2=O)cc1 710191 VGOSUQABNNBIEF-AWEZNQCLSA-N 480.435 5.579 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 721102 IULSJUOQGXWQGG-UHFFFAOYSA-N 474.826 5.358 0 40 JKAB O=C(CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1)Nc1ccc(Cl)cc1 869013 HDFJHJBSJRHAMT-UHFFFAOYSA-N 484.412 5.917 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCCC2)cc1 891159 UVVHBWADJIXYGI-UHFFFAOYSA-N 493.629 5.230 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)Nc1cccc(C(F)(F)F)c1 915273 ZHBZQXVDOAMMBX-UHFFFAOYSA-N 483.519 5.332 0 40 JKAB Cc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2c(=O)n1Cc1cccc(Cl)c1 930705 OZKRPMPAYZOKFD-UHFFFAOYSA-N 453.329 5.704 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CC[C@H](C)C4)c1 1375663 KGHDGJPVKCPUCF-AWEZNQCLSA-N 471.648 5.688 0 40 JKAB COc1ccc2c(COc3ccc4c(=O)c(-c5ccccc5OC)c(C)oc4c3)cc(=O)oc2c1 1447981 VFCYDZMGWAQVDV-UHFFFAOYSA-N 470.477 5.471 0 40 JKAB biogenic CC(C)COC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 1771706 AQPJOZACCFGAAD-IBGZPJMESA-N 458.510 6.219 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccccc2C(N)=O)ccc1OCc1c(Cl)cccc1Cl 1787328 PMZQUZMKLJEBKE-ZRDIBKRKSA-N 471.340 5.332 0 40 JKAB Cc1c(C(=O)OCC(C)C)sc2ncn(CC(=O)Nc3ccc(Oc4ccccc4)cc3)c(=O)c12 1787521 CIJBGBWEJWNOCA-UHFFFAOYSA-N 491.569 5.010 0 40 JKAB O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(COc2ccc(Br)cc2)cc1 1865439 MFQVIGWLBUHKAT-UHFFFAOYSA-N 494.168 6.375 0 40 JKAB COC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)sc2c1CCCC2 2087800 NXZPZOSKOZIDPT-UHFFFAOYSA-N 473.645 5.028 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2F)sc2c1CC[C@@H](C(C)(C)CC)C2 2158566 ZCOMZDNIJLAGJQ-CQSZACIVSA-N 476.639 5.732 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(F)cc3)cc12 2184823 PCUDBOUUGLEKDZ-UHFFFAOYSA-N 481.501 5.157 0 40 JKAB CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)N(c3ccccc3)c3ccccc3)cc12 2209429 KKTKMYKFLSABPL-UHFFFAOYSA-N 494.341 7.018 0 40 JKAB biogenic COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2N=CNC2=N3)c1 2209474 ABPXDZGVNJHGIP-JWQCQUIFSA-N 490.922 5.301 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(Br)c2)s1 2211319 SZTQURNKADVTBI-MRXNPFEDSA-N 488.750 5.119 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(C)c(C)c5)cn4c2C(=O)Nc2cccc(C)c2)CCCC3)cc1 2237496 IMZGWWOMULEAMQ-UHFFFAOYSA-N 487.647 7.897 0 40 JKAB Cc1ccc(C)c(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)CO)c3)c3ccccc23)c1 2280406 ICKGZQREWDEZEA-UHFFFAOYSA-N 490.629 5.015 0 40 JKAB CN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4ccc(Cl)cc4Cl)cc2)N3)C1 2343108 QGNBTDUYXMNLRA-HXUWFJFHSA-N 488.396 5.116 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2ccc(OC)cc2)cc1 2362085 ZUXZANYOGKQCJX-RUZDIDTESA-N 489.955 5.560 0 40 JKAB CC(C)c1ccc([C@@H](Nc2ccccc2)[P@@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1 2374208 NDJSHYUDDQBHNA-QGRQJHSQSA-N 490.628 7.940 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)Sc1nnc(NC3CCCCC3)s1)oc1ccccc12 2637559 NEAXXUGUPDXAHU-CQSZACIVSA-N 482.631 6.310 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nc2c1Cc1c(ccc3ccccc13)O2 2693915 RWIFSFWSYPVZPF-UHFFFAOYSA-N 489.600 7.033 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cnn2c1N[C@H](c1ccc(C)cc1)C[C@H]2C(F)(F)F 3012649 YFSJQHIGPFQHPY-LPHOPBHVSA-N 464.875 5.766 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(SCC(=O)Nc2c(C)cccc2C)s1 3080183 LCZUDDONVYTSRB-UHFFFAOYSA-N 472.661 5.233 0 40 JKAB Cc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N(C)c5ccccc5)cc4)sc3c2s1 3209527 IONNJCQBZVTWFO-UHFFFAOYSA-N 494.623 5.292 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c(Cl)c1 3243821 NJUMPELOUPTMHT-UHFFFAOYSA-N 463.843 5.601 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1 3330456 ORBFTARURDSJSG-UHFFFAOYSA-N 493.028 6.706 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3N)cc2)cc1 3354787 SMEQAUTZPNXNPX-UHFFFAOYSA-N 487.629 5.788 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)c(OC)c1 3408697 PYMKDPVWIGUVPU-UHFFFAOYSA-N 463.534 5.125 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2cn(C)c3ccccc23)sc2c1CCCCC2 3581811 NETSCMQWZQFBKJ-HNNXBMFYSA-N 456.633 5.805 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2cccc(O)c2)N1Cc1ccc(F)cc1 3656233 PITVVFQSSBAOAY-NRFANRHFSA-N 480.289 5.146 0 40 JKAB CCCSC(SCCC)[C@@H]1O[C@@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21 5520391 KUJRVGGWHPIFGU-VDLPQLTJSA-N 460.661 6.196 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(C3CCCC3)S(=O)(=O)c3ccc(C)c(Cl)c3)cc2c1 6407447 YTLJAIAUUQJWHE-UHFFFAOYSA-N 459.011 5.240 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2C)o1 8686434 HVLIAJWUZOGTRI-GDLZYMKVSA-N 483.612 6.144 0 40 JKAB aggregator CCCC(=O)Nc1ccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1 8900742 IMHBJPVUMINVOR-BJMVGYQFSA-N 496.199 5.611 0 40 JKAB O=C(Cn1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O)Nc1cccc(Cl)c1Cl 8919572 WFYVIXLWIYYXJA-UHFFFAOYSA-N 484.408 5.949 0 40 JKAB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2cc(Cl)ccc21 8922784 ASTSVZAWVDVMRS-SSEXGKCCSA-N 481.979 6.323 0 40 JKAB COc1ccc(CNC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1OC 8939702 NCAMAJLXAFXAGL-UHFFFAOYSA-N 461.949 5.069 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1c1ccccn1 8964444 FLDDRCOVHDVZQS-LJQANCHMSA-N 457.700 5.898 0 40 JKAB COc1ccc(CCNC(=O)CSc2ccc(-c3sc(-c4ccccc4)nc3C)nn2)cc1 9116646 GFNDDQXPTZEBTQ-UHFFFAOYSA-N 476.627 5.035 0 40 JKAB COCCn1c(SCc2csc(Nc3ccccc3C)n2)nnc1-c1cccc(C)c1 9127317 NCDQLEZEJCANLG-UHFFFAOYSA-N 451.621 5.701 0 40 JKAB COc1ccc(OCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)cc1 9185589 JBOPXQAZRXTMEQ-SANMLTNESA-N 486.531 6.151 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C[C@@H](c2ccc(OC)cc2)N3)cc1 9210518 IMGZJOWZFMIFCB-GFNWSNCPSA-N 481.556 5.094 0 40 JKAB Cc1cc(SCC(=O)Nc2ccc(C)c(C)c2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 9292165 SLTLKGQPBLGYJZ-UHFFFAOYSA-N 450.995 6.014 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9295370 BMPOQFYZKXMUDR-PKTZIBPZSA-N 492.004 5.217 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccc(C)cc2)cc1 9309485 YWGMFJYXWAZQAO-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB O=C(Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1)c1ccc(C(=O)c2ccccc2)cc1 9366702 VFLHBSBVMZJLCY-UHFFFAOYSA-N 499.539 6.333 0 40 JKAB COc1c(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2C)cc2ccccc2c1Br 9410237 ORHHZRKPOYCUQJ-UHFFFAOYSA-N 479.330 6.017 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(F)c2)N1c1nc2ccc(Cl)cc2s1 9448375 UXJBCQRRRBTHJM-HXUWFJFHSA-N 462.889 5.945 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)sc1C 9462229 HZQMZYKTRUUSEZ-GOSISDBHSA-N 457.338 5.923 0 40 JKAB COc1ccc(NC(=O)[C@@H](Sc2nnc(C3CC3)n2C2CC2)c2ccccc2)cc1Cl 9464485 BMEGHVNBCDESNM-FQEVSTJZSA-N 454.983 5.625 0 40 JKAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9497186 UJQDGYVJFLWAGD-QFIPXVFZSA-N 477.630 5.001 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccccc12)c1ccccc1C(F)(F)F 9518392 BDWMRSOUORUHOB-UHFFFAOYSA-N 460.358 6.234 0 40 JKAB CSc1ccc(CC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1 9565124 BZIJYLPORRVRFQ-UHFFFAOYSA-N 450.654 6.807 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 9668117 DAUIQLKZWNTWJN-UHFFFAOYSA-N 486.380 6.002 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 9724755 MMPSUVZLUFTGIA-UHFFFAOYSA-N 491.638 5.141 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc3oc(Cc4ccccc4)nc3c2)c(Br)c1 10120147 HNTBSYGBPDCMQA-UHFFFAOYSA-N 465.347 5.815 0 40 JKAB COc1cc(/C=C/C(=O)N(Cc2ccccc2)[C@H](C)c2cccc(NC(C)=O)c2)cc(OC)c1OC 11088974 LNSFBMIDFWAMHQ-DAMWEWLOSA-N 488.584 5.474 0 40 JKAB COc1ccccc1-c1c(-c2ccc(OCc3ccccc3F)cc2O)nc(N)nc1C(F)(F)F 11866304 STYVXQFQAQFGPK-UHFFFAOYSA-N 485.437 5.844 0 40 JKAB biogenic CCCOc1ccc(-c2nonc2NC(=O)c2sc3ccccc3c2Cl)cc1OCCC 11915567 DQTYPARTKMMNBI-UHFFFAOYSA-N 471.966 6.435 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(OCc3ccc(C)cc3)cc2)n2ncnc2N1 12342284 SPEAIUYEDTWWLN-MHZLTWQESA-N 479.584 5.710 0 40 JKAB O=C(O)c1ccc2nc(N3C(=O)/C(=C/C=C/c4ccccc4)N=C3c3ccccc3)sc2c1 12375766 AZXDZAYFTYXEFZ-VIBAAIGISA-N 451.507 5.385 0 40 JKAB C[C@@H](c1nnc(SCc2csc(COc3ccc(F)cc3)n2)n1-c1ccc(F)cc1)N(C)C 12516858 ULMVGZOTGAFYPI-HNNXBMFYSA-N 487.601 5.496 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N[C@@H](C)CCc2ccccc2)n1-c1ccccc1 12608296 SFNSOCFFAQIEGY-AZUAARDMSA-N 460.603 5.454 0 40 JKAB C[C@H]1CCc2c(sc3nc(C45CC6CC(CC(C6)C4)C5)nc(SCC(=O)N4CCCC4)c23)C1 12636497 JOOQVLCRDJSFRG-ZCZKMIILSA-N 481.731 5.998 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]32CCOC(C)(C)C2)cc1OC 12661104 LOALXCOTIUEAPI-NTKDMRAZSA-N 487.394 5.295 0 40 JKAB biogenic C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCC(C(=O)Nc2ccccc2)CC1 12753421 XJUFQXPOQZSGTB-CQSZACIVSA-N 453.892 5.037 0 40 JKAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 12843443 HZXWBJWZYAPIGX-UHFFFAOYSA-N 490.551 5.505 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)Nc1ccc(F)cc1F 13014041 QUMSRHIRNIVXMY-SSZFMOIBSA-N 474.463 5.778 0 40 JKAB CC(=O)c1ccc(O[C@@H](C)C(=O)OCc2ccc(C(=O)Nc3ccc(Cl)c(C)c3)cc2)cc1 13041625 MIBMHFXCLMDLCX-SFHVURJKSA-N 465.933 5.614 0 40 JKAB CC(C)NS(=O)(=O)c1ccc(-c2ccc([C@H]3Nc4ccccc4-c4nc5ccccc5n43)o2)cc1 13115621 JRTQWQQQEAQZCE-MHZLTWQESA-N 484.581 5.622 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)Cc1ccc(Cl)c(Cl)c1 13129873 PRVJLLMVBPSDMX-UHFFFAOYSA-N 455.407 5.128 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)nnc1-c1ccccc1F 13130618 PKTFHPHRHCWWAQ-UHFFFAOYSA-N 489.292 5.133 0 40 JKAB Cc1ccc(C)c(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13498201 SYBIFDBWOBCPRT-AREMUKBSSA-N 464.606 5.880 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500971 JXSGFLUMOISTDC-QHCPKHFHSA-N 492.693 5.882 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1Cl)N(Cc1ccco1)C(=O)c1ccccn1 13502081 SAIHIBURVJRUTL-HSZRJFAPSA-N 451.954 5.161 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)c1ccccn1 13502091 WEZIKBOPPMFENW-MUUNZHRXSA-N 485.628 5.355 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(COc2ccc(C3CCCCC3)cc2)s1 13552760 GNRNZVWQBWDRBY-UHFFFAOYSA-N 477.417 7.116 0 40 JKAB O=C(CSc1nc2ccccc2n1CC(=O)N(C1CCCCC1)C1CCCCC1)NC1CCCC1 13562352 IDRAXQBGJQKDIT-UHFFFAOYSA-N 496.721 5.681 0 40 JKAB CC(C)c1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCc4c[nH]c5ccccc45)c3n2)cc1 13959872 PYRGWFBSVODFJL-UHFFFAOYSA-N 491.517 5.992 0 40 JKAB O=C(NC(=S)Nc1ccc(C(=O)O)c(Cl)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 14269362 HDBDUCNBWXSTOS-UHFFFAOYSA-N 469.733 5.732 0 40 JKAB COc1c(C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)cc2ccccc2c1Br 14278913 NKMXQPCIDANAPW-UHFFFAOYSA-N 473.798 6.507 0 40 JKAB CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(Cl)cc3)o1)N(C(=O)CC)c1ccccc1-2 15016120 JOVFLAGZBFFMTC-DEOSSOPVSA-N 492.988 6.398 0 40 JKAB COc1ccccc1[C@@H]1[C@H](C(=O)Nc2ccc(F)cc2Cl)CCC(=O)N1c1ccc(C)cc1 15327173 NFWUZRGOQUROLM-CJFMBICVSA-N 466.940 5.919 0 40 JKAB O=C(NC(=S)Nc1ccc(-n2nncc2-c2ccc(F)cc2)cc1)C12CC3CC(CC(C3)C1)C2 15912991 DZWRWMXGGKYZHG-UHFFFAOYSA-N 475.593 5.103 0 40 JKAB CCOc1ccc(CCNC(=O)CSc2nnc(Nc3c(C)cccc3C)s2)cc1OCC 15913613 QADAOWDTWYHJER-UHFFFAOYSA-N 486.663 5.147 0 40 JKAB O=C(CN1CCN(c2ccccc2F)CC1)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 15981906 NIIFLTQHMBKOEC-PMERELPUSA-N 492.598 5.479 0 40 JKAB Cc1ccc(NC(=O)NC[C@H]2CCC[C@@H](CNC(=O)Nc3ccc(C)c(Cl)c3)C2)cc1Cl 16312988 DKEXXOXITNUUNW-HDICACEKSA-N 477.436 6.360 0 40 JKAB O=C(CSCc1ccccc1Br)Nc1cc(Cl)ccc1Oc1ccccc1 16490885 QDKZQXKRGHHGIP-UHFFFAOYSA-N 462.796 6.767 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(Cl)c(Cl)c1 19820323 TZHRKIIIMVSSIS-PKTZIBPZSA-N 494.378 5.659 0 40 JKAB COc1ccc(C(=O)N2CN(CCc3ccc(OC)c(OC)c3)Cc3c2sc(C)c3C)cc1 19880844 HEPFJCOTJLNBTQ-UHFFFAOYSA-N 466.603 5.053 0 40 JKAB COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)N(C)CC3)OCO2 20111915 BHGMUXZBNIUQAD-MBSDFSHPSA-N 477.645 6.129 0 40 JKAB biogenic COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4cc(Cl)ccc4Cl)o1)N(C)CC3)OCO2 20410828 LZNUOMVEWAHTDR-KRWDZBQOSA-N 474.340 5.793 0 40 JKAB biogenic CC(C)OC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 20549788 OXQHVLUDSDMXSL-VXKWHMMOSA-N 497.657 6.858 0 40 JKAB O=C(CCc1nc2ccccc2n1-c1ccccc1)Nc1cccc(-c2nnc3n2CCCCC3)c1 21343332 JRGSCELFVCTCTH-UHFFFAOYSA-N 476.584 5.582 0 40 JKAB COc1cccc(-n2c(C)c(C)c3c2ncn2nc(CSc4nc5ccccc5o4)nc32)c1 21801299 VCKPJHQAKCDBGF-UHFFFAOYSA-N 456.531 5.127 0 40 JKAB CC[C@@H](C)N(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22256166 FLUNPANPDZGRHI-IFMALSPDSA-N 462.594 5.097 0 40 JKAB CCOc1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 22277823 SOIQBDDOPXPGEG-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nc2c1 22578256 IZMHGEBKPKFSPS-UHFFFAOYSA-N 466.793 6.658 0 40 JKAB COc1ccc(-c2nn(Cc3cc(C)ccc3C)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 22708419 XIUPAQGQQYDYHR-UHFFFAOYSA-N 472.585 6.225 0 40 JKAB CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C)cc4)cc3Cl)CC2)cc1 22750155 IVKFITVXGUDJQX-UHFFFAOYSA-N 492.019 5.652 0 40 JKAB COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4ccc(C(C)C)cc4)c(=O)n31)c1ccccc1CC2 27095064 MCEBJYORIPFKJQ-NNAGEYCMSA-N 492.644 5.451 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1C(F)(F)F)Cc1cn(-c2ccccc2)nc1-c1ccccc1 28728316 FSWXSSYVVGGMOD-UHFFFAOYSA-N 498.936 6.282 0 40 JKAB Cc1ccccc1NC(=O)Cn1c([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)nc2ccccc21 32957748 WOTPQAGJKGFZMZ-INIZCTEOSA-N 481.383 5.781 0 40 JKAB COc1ccc(-c2noc(CSc3ccc(-c4ccc(Br)cc4)nn3)n2)c(OC)c1 33262500 QEGRFYJVMJYKKZ-UHFFFAOYSA-N 485.363 5.266 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(I)c2)ccc1OCc1ccc(C)cc1 33429530 NKBOMANDNPQNPG-UHFFFAOYSA-N 487.337 5.830 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3nc(-c4ccc(Cl)cc4)cs3)o2)cc1C 33630704 TVHQLFIPGLFOOG-UHFFFAOYSA-N 468.003 6.467 0 40 JKAB CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 33854967 JRISEFDHULCXLQ-UHFFFAOYSA-N 481.426 6.292 0 40 JKAB Clc1ccc([C@H]2c3c(ccc4ccccc34)O[C@H](c3ccc(Cl)cc3)N2c2ccccc2)cc1 34588101 GLANMSCMWJLCLB-XZWHSSHBSA-N 482.410 8.834 0 40 JKAB COc1ccc([C@@H]2[C@@H](C(=O)NCCC(C)C)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1 34771580 OVYBOXDTZGAZRX-RRPNLBNLSA-N 472.585 5.351 0 40 JKAB COCc1nn2c(ncc3c(=O)n(Cc4ccccc4Cl)ccc32)c1-c1ccc(Cl)cc1 40397770 ILZZLLBXVBTXAG-UHFFFAOYSA-N 465.340 5.213 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 44850235 GBDLGUKBONEFFX-MHZLTWQESA-N 494.657 5.487 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)cc(C)c3C)cc2)c1 44885299 FEKREYYKIUZCMS-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB CCSc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 44885362 ZHNKYZLQNVPXOF-UHFFFAOYSA-N 453.029 5.269 0 40 JKAB Clc1ccc(CN2CCN(c3ncnc4c(-c5ccc(Cl)cc5)nsc34)CC2)cc1 57681243 KQOUJMMKMJLXIT-UHFFFAOYSA-N 456.402 5.382 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(CN(C)[C@@H](c2ccccc2)c2ccc(F)cc2)o1 57836190 RLQJYSDBYHRZND-SANMLTNESA-N 454.505 6.061 0 40 JKAB COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1ccc(C(=O)OC(C)C)cc1)C(=O)OC2 62001661 KVMFMMSNHBAAIM-REZTVBANSA-N 495.572 5.156 0 40 JKAB biogenic O=C(Nc1nncs1)c1cccc(Oc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1 62633056 QQIWBRCQQXYUGC-UHFFFAOYSA-N 465.947 5.908 0 40 JKAB CCCCOc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4ccc(OCC)cc4)oc3C)ccn2n1 64977376 UULVADKTGLHJQX-UHFFFAOYSA-N 498.583 5.752 0 40 JKAB CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@H]5[C@@](C)(CO)[C@H](O)CC[C@]45C)CC3=CC[C@@H]12 85511731 VYUNCIDAMBNEFU-HGUPHKDTSA-N 458.727 6.112 0 40 JKAB biogenic,in-vitro COc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cc4ccccc4nc3Cl)C2)c1 95116033 MIZQPTZDNNNRBJ-DEOSSOPVSA-N 477.973 5.437 0 40 JKAB COc1cccc(C2=NN(c3nc(-c4ccc(Cl)cc4)c4ccccc4n3)[C@@H](c3ccco3)C2)c1 95945331 UHSMOSRIHXEPCD-RUZDIDTESA-N 480.955 6.908 0 40 JKAB COc1cccc2c1O[C@@]1(C)C[C@H]2N(C(=O)c2ccc(C)cc2)C(=O)N1CCc1ccccc1 100034347 WVNLDZQVAZAJKJ-LXFBAYGMSA-N 456.542 5.364 0 40 JKAB O=C1CC2(CCCCC2)CC(=O)C1C(c1ccc(Cl)cc1)C1C(=O)CC2(CCCCC2)CC1=O 102372526 CMBAGNXSABBRSL-UHFFFAOYSA-N 483.048 6.421 0 40 JKAB O=C(C1[C@H]2CCCC[C@H]12)N(CCN(C(=O)C1[C@H]2CCCC[C@H]12)c1ccccc1)c1ccccc1 102436228 HBCYPGZSUKDUQV-CQJMVLFOSA-N 456.630 5.925 0 40 JKAB COc1cc([C@H]2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)ccc1OCc1ccccc1 102641457 IDZDYPJPJKCTRE-MUUNZHRXSA-N 454.570 7.146 0 40 JKAB Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2ON1c1ccccc1 102763731 RBBCIPDUDXIEHR-BHDDXSALSA-N 452.432 5.065 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C1=O 104705579 BRAHJNKJDAYHON-UYMLGUSMSA-N 484.983 5.830 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](SC(=N)N)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118925976 XEWCCXOFZWMFRK-BFIHJRQLSA-N 478.787 6.189 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC(=O)[C@@]4(C)[C@@H](C[C@H]([C@@H]5CCCCC5=O)[C@@H]4C(C)=O)[C@@H]3CC[C@@H]2C1 118934274 UYHJDTLDYVVIOI-PMSSXFFSSA-N 470.650 5.330 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O)Nc1ccccc1 214647973 UIYPTEGTRWPVSQ-HYARGMPZSA-N 478.957 5.594 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222736279 ABYXYSQNDZBASA-MUUNZHRXSA-N 474.620 5.479 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 223013692 BXLGMYGTLSURRF-INIZCTEOSA-N 465.421 5.267 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(C)cc1 223234832 MXAZVJUNJFOKRQ-WOJBJXKFSA-N 489.454 5.249 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC(C)(C)Cc3ccccc3)c(Cl)c2)cc1 223287509 LXMPYSJZHSGHEB-UHFFFAOYSA-N 456.995 5.200 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223356275 NGAAXWJFROTOLO-PMERELPUSA-N 462.593 5.706 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 223370492 OIRSLLHADXYPRD-YWEHKCAJSA-N 456.630 5.401 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223391532 UJFNUZVHEWKSPV-IBGZPJMESA-N 451.394 5.094 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccccc1 223399653 LFXTZWPDDDGWCM-RPWUZVMVSA-N 490.426 6.277 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 223484228 QEQHJBCKVMOIDW-LVXARBLLSA-N 479.020 5.274 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2cccc3ccccc23)ccc1C 223528658 UAUOUQQYOXYIBT-UHFFFAOYSA-N 474.582 5.066 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc4ccccc34)ccc2C)cc1 223528814 FDAXVDCKSLFMFA-UHFFFAOYSA-N 474.582 5.066 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223540250 PWYCQDLPGXXDGM-QDPGVEIFSA-N 491.075 6.054 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2cc(Cl)ccc2C)cc1 223601710 SUMYHSDKIBNQGD-UHFFFAOYSA-N 491.440 5.164 0 40 JKAB CC[C@@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1cccc(Cl)c1)S(C)(=O)=O 223604505 SKXHDQBAWZFOMJ-RTWAWAEBSA-N 479.042 5.083 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 223676194 JLQRDZMXQWJLAN-VWLOTQADSA-N 499.438 5.321 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 223688295 PMHSWHYHXFQAHL-RUZDIDTESA-N 483.439 5.702 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 224218017 GEWWBWYNAHLSNE-RPBOFIJWSA-N 469.566 5.834 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224256249 RBEUOTYZCCFBGF-HHHXNRCGSA-N 486.656 5.545 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NCC(C)C 224316731 FWUWDLAMAWYZMK-SFHVURJKSA-N 481.489 5.725 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Sc3ccccc3)o2)N1c1ccc(Cl)cc1 224475734 DKEYLCFAXHKDEG-GOTSBHOMSA-N 464.015 6.656 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2cccnc2)N1c1ccc(Br)cc1 224489996 DDDNVJORZLIXFW-DHIUTWEWSA-N 490.430 5.266 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)NC(c1ccccc1)c1ccccc1)S(C)(=O)=O 224502037 UPGNFJSFQDMUCF-UHFFFAOYSA-N 471.022 5.100 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1cc(C)cc(C)c1 224533874 DJKZOEUZLBXEJR-UHFFFAOYSA-N 481.592 7.112 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224767309 VUHOHDOLWLNRCJ-AREMUKBSSA-N 479.020 5.192 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 224897555 RZNMWUOPUIXLIV-INIZCTEOSA-N 498.410 5.050 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1 224918686 XNZSLDHQULOEMW-UHFFFAOYSA-N 453.325 6.966 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)ccc2C)c1 224954031 UOAMIWZCCCRMBJ-UHFFFAOYSA-N 463.603 5.347 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225121364 UZSVZXSQFLHOIA-VWLOTQADSA-N 485.068 5.900 0 40 JKAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)C)c(Cl)c1 225144490 LFSBVLNMAZVNLS-FCHUYYIVSA-N 468.026 5.328 0 40 JKAB COC(=O)c1cc2cc(NC(=S)N[C@H](CC(=O)O)c3ccc(Cl)cc3Cl)ccc2s1 225231929 GLIKKKSPHJODFJ-OAHLLOKOSA-N 483.398 5.497 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225275220 JLTDLVOGNPVMKR-SJORKVTESA-N 495.447 5.275 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1C 225289209 RCTNREYCKVPCGP-MHZLTWQESA-N 472.629 5.239 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 225313974 JFYOUZTXNGUZKR-LSDHHAIUSA-N 487.880 6.071 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 225361778 FBHXTKFOXBZBRE-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 225479923 AYDCYUKEIJCSIR-KNQAVFIVSA-N 489.454 5.167 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3nnc(NC(=O)c4cccc(C)c4)s3)ccc21 225481762 DWXQRDPDSSHINJ-UHFFFAOYSA-N 491.598 5.027 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 225697065 HESVNUTXYYFFIX-WZONZLPQSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 225710268 OGNLXNRBWNFNJP-QVKFZJNVSA-N 469.840 5.911 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)Cc2ccccc2)c1 225937457 FWIYIZLQINGPEO-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(Cl)cc(Oc2ccccc2)n1 225984651 QTBUGPOMIBJDML-UHFFFAOYSA-N 453.011 6.111 0 40 JKAB CCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OC)n(CCc2ccccc2)n1 257208485 BMJLRKYAEBYZOV-UHFFFAOYSA-N 456.542 5.955 0 40 JKAB COc1cccc(-c2cc(-c3cc(C(C)C)ccc3OCC(=O)O)nn2Cc2ccccc2)c1OC 257252101 JTOITZAKGFZORY-UHFFFAOYSA-N 486.568 5.869 0 40 JKAB O=C(c1ccc(OCCN2CCCC2)cc1)N1CCC[C@H]1c1cncc(Cc2cccc(Cl)c2)n1 257266641 MDVPNFLNNICYIC-MHZLTWQESA-N 491.035 5.173 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 257289138 PXDKNHMLISVZKA-HJNYFJLDSA-N 490.957 6.136 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2)cc1 408557119 LDIWJQWEKDWIEU-ZDUSSCGKSA-N 491.824 5.085 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1NC(=O)c1cccc(Cl)c1 408557149 LKPXFBLSQYYDBN-UHFFFAOYSA-N 479.385 5.754 0 40 JKAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(CSc2ccc(Cl)cc2)cc1 408566427 NYIPLHXYRASCSH-NRFANRHFSA-N 481.017 5.793 0 40 JKAB Cc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1NC(=O)c1ccc(Cl)cc1 408603339 GLGKWTMVGSPMQC-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)C1CCCCC1 408618714 FFRGBLMELWOGMN-UHFFFAOYSA-N 485.433 5.273 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 408626394 WXHCSBNQFOTLDO-UHFFFAOYSA-N 480.586 5.313 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3c(C)cc(C)cc3C)c(OC)c2)C(=O)O)n[nH]1 408632466 QIRZFPMPHOUOIU-XKZIYDEJSA-N 467.591 5.488 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)ccc1Br 408648526 YYPIXHUBWLFQDS-UHFFFAOYSA-N 493.332 5.907 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c(C)c1 408694566 JTOJEXXHAPAITG-FQEVSTJZSA-N 474.582 5.663 0 40 JKAB CCCCCNC(=O)c1c(-c2cnc3ccccc3c2C(=O)NCCCCC)cnc2ccccc12 408719855 GMPLOUMYRHLFLS-UHFFFAOYSA-N 482.628 6.290 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 408929855 OYQTYBJMYHWPDW-HVOBPNNYSA-N 493.785 5.381 0 40 JKAB COc1ccc(OC)c(CSC2=NC(C)=C(C(=O)Nc3ccccc3)[C@H](c3ccccc3)N2)c1 408987593 FVYKGSPOFRHCGE-VWLOTQADSA-N 473.598 5.550 0 40 JKAB Oc1nc(-c2ccc(OCc3ccccc3Cl)cc2)nc2sc3c(c12)CCCCCC3 408992146 SCSBLUIGMMKOPJ-UHFFFAOYSA-N 450.991 6.955 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)o2)ccc1Br 409006835 MDNSCLBZINHBKW-UHFFFAOYSA-N 484.375 5.604 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)Cc2c(Cl)cccc2Cl)cc1 409006910 SJIULVURBWRVJO-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB COc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1Cl 409065494 STQVCWNHYYONPT-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 409094012 CNZFOKXWLGSAPK-UHFFFAOYSA-N 487.387 6.035 0 40 JKAB Cc1ccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)c(C)c1 409113633 ICQIYJYKKHJEMI-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB CC1(C)OC(=O)C([C@@H](c2ccc(OCc3ccc(F)cc3)cc2)c2c[nH]c3ccccc23)C(=O)O1 409116106 UBMMREGJGDTQRJ-DEOSSOPVSA-N 473.500 5.470 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2CNc2ccc(C)c(Cl)c2)cc1 409117230 XCRYDAISRBYXNZ-UHFFFAOYSA-N 480.811 6.099 0 40 JKAB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)c(Br)c2)c2ccccc21 409120804 UMQWLRXFVIMSTQ-MOSHPQCFSA-N 452.323 6.074 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Br)cc1 409155939 JISDOJJWUUBKIH-UHFFFAOYSA-N 472.195 5.282 0 40 JKAB Cc1cccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c1C 409227817 RKAFFIYCJGOUCS-FYJGNVAPSA-N 465.962 5.423 0 40 JKAB CCc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1 409305316 VHZQTKFBZCNTDB-UHFFFAOYSA-N 458.967 5.099 0 40 JKAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 409337315 TYOUUVVFLNNFPE-RUZDIDTESA-N 476.573 5.299 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409363582 UPXSQKCBHYOBFT-UHFFFAOYSA-N 461.056 5.732 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2-c2ccccc2)c1 409363746 IIATXGUBUIOQKC-UHFFFAOYSA-N 488.701 6.829 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2c(C)cccc2C)c(C)c1 409367206 KFNSSUJQZVWGSC-UHFFFAOYSA-N 464.631 5.101 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1c(C)cc(C)cc1C 409369348 BGYQCCKERBBTCR-RUZDIDTESA-N 491.613 5.397 0 40 JKAB CC[C@H](C)c1cccc2c1OC(C)(C)[C@H]1C[C@@H](C(=O)O)[C@H](CCc3cccc(OC)c3)O[C@H]21 585265505 GLYYMIYALQDQAC-MZLZTLSOSA-N 452.591 6.160 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1 585265542 HXRVMQBHIDLSGD-QHCPKHFHSA-N 476.381 5.048 0 40 JKAB O=C1NCCCCN(C(=O)c2cccc(C(F)(F)F)c2)CCCCOc2ccc(Cl)cc21 643556397 JRFMHQBZNGCVKN-UHFFFAOYSA-N 468.903 5.184 0 40 JKAB O=C(c1cccc(F)c1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570604 KYMKBUHINJBIKV-UHFFFAOYSA-N 464.625 5.566 0 40 JKAB O=C(N1CCC[C@@H]1c1ccnc(-c2ccc(Cl)cc2)n1)C1(Cc2ccccc2)CCOCC1 2037845410 CISFBYZWTKLTCE-XMMPIXPASA-N 461.993 5.500 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1 678874 RZVMTXAJKHBMGO-UHFFFAOYSA-N 470.392 5.436 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1 890614 WZFZQFVFOOCLKX-UHFFFAOYSA-N 488.318 6.209 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N(c1ccccc1)c1ccccc1 892410 WCCMWHVGTZIDDN-UHFFFAOYSA-N 451.935 5.759 0 40 JKAB CC(=O)c1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)c1 1332140 ZPGDEMRWWPVUMX-SANMLTNESA-N 482.515 5.154 0 40 JKAB Cc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc2c(c1)CCC2 1332144 AXECBLHHSOVPJH-HHHXNRCGSA-N 480.543 5.440 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCCO3)cc1 1341588 QFPGXTARBHRBSV-AREMUKBSSA-N 474.557 5.196 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2cccc(C)c2C)s1 1365957 XYGXMFWKTGKBKW-HXUWFJFHSA-N 452.542 5.759 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4C)c3)nc2c1 1838318 QFTHQYSCAYKEGW-HNNXBMFYSA-N 478.017 7.097 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(Cl)cc1Cl)Nc1ccccc1-2 2086905 JKJHXTSOOKJDAY-HXUWFJFHSA-N 461.418 7.021 0 40 JKAB O=C1c2ccccc2N[C@@H](c2ccc(OCc3ccccc3)cc2)N1c1ccc(Br)cc1 2188752 CEPFIHQDEOQULL-AREMUKBSSA-N 485.381 6.799 0 40 JKAB O=[P@](Nc1ccc(SC(F)(F)F)cc1)(OCC(F)(F)F)Oc1ccc(Cl)cc1 2308481 TVDPYFRXGSFBGV-HHHXNRCGSA-N 465.739 7.130 0 40 JKAB Cc1ccccc1Nc1nnc(-c2ccc(C)c(S(=O)(=O)NC[C@H]3CCCO3)c2)c2ccccc12 2315889 GAOZGBSHEMNNOO-OAQYLSRUSA-N 488.613 5.115 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1 2342822 SKMPUPLUTGZZST-UHFFFAOYSA-N 488.613 5.593 0 40 JKAB COc1ccc(OC)c([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2401410 UECHPVOLOFWYFP-HXUWFJFHSA-N 482.945 5.287 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1 2402089 ALGOEKXLQDASDR-UHFFFAOYSA-N 496.010 7.325 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2c(Cl)cccc2Cl)cc1 2640618 KSOVDIBUGWDMHV-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc(F)cc2)c1C 2713457 ZBHMPLXYZQSTIT-UHFFFAOYSA-N 487.556 5.678 0 40 JKAB O=C(c1c(Cl)cccc1Cl)N(C(=O)c1c(Cl)cccc1Cl)c1nc2ccccc2s1 2759268 ZANFWVMFENSEPZ-UHFFFAOYSA-N 496.202 7.397 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)c3ccc(-c4ccccc4)cc3)c2C(=O)OC)cc1 2889730 XBJKCJXHJAKZOB-UHFFFAOYSA-N 471.578 6.910 0 40 JKAB Cc1ccc(C)c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)c1 3012260 DCFAMZFZOIMNQK-OXJNMPFZSA-N 458.440 5.141 0 40 JKAB Cn1nc(C(F)(F)F)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1SCc1ccc(Cl)cc1 3128568 MVILFOOETZKOPT-UHFFFAOYSA-N 493.860 6.656 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cn(-c4ccccc4)nc3-c3cccs3)ccc21 3188983 BNKZPXPZGWGWSM-UHFFFAOYSA-N 462.578 6.981 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3cccc(Cl)c3Cl)N=C2SCC(=O)c2ccccc2)cc1 3258743 RWSHCJZUTAAHAN-STZFKDTASA-N 481.404 6.662 0 40 JKAB Cc1ccc([C@]2(C(F)(F)F)NC(=O)C(C(=O)OCc3ccccc3)=C3Sc4ccccc4N32)cc1 3261797 RUWBICDNTDEXGK-VWLOTQADSA-N 496.510 5.407 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncnc3sc(C)c(C)c23)sc2c1CC[C@H](C)C2 3266277 AJQUBDVUVZAJBX-FZMZJTMJSA-N 489.688 5.790 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccccc4C)n3C)ccc21 3299959 XSSONIVDZFANKZ-UHFFFAOYSA-N 455.587 5.649 0 40 JKAB Cc1ccc(NC(=O)CSCSc2nnc(-c3ccc(C(C)(C)C)cc3)n2N)c(Cl)c1 3302657 DQPZUAZZICZSEI-UHFFFAOYSA-N 476.071 5.340 0 40 JKAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCc1csc(-c2ccccc2)n1 3426921 QJDVJTNVWPOZIC-IBGZPJMESA-N 495.453 5.712 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1C1c2ccccc2Oc2ccccc21 4066153 IZKUCPVXBMHZNP-XQOSCOKLSA-N 455.513 5.774 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1I 4156595 YUCWOAVWHASJMW-UHFFFAOYSA-N 461.686 5.428 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4ccc(I)cc4)c3)nc2c1 4426549 CMSMSXCEQYUXRY-UHFFFAOYSA-N 482.321 6.277 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 6089959 DJMYFIIQDZSFCM-UHFFFAOYSA-N 489.616 6.082 0 40 JKAB CCCc1nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2c(=O)n1Cc1ccccc1Cl 6510995 UIPRGIXTPLIIAI-UHFFFAOYSA-N 481.383 6.348 0 40 JKAB Cc1ccc(CN(C(=O)c2sc3cccc(Cl)c3c2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 8385335 UNQRDDLFBBGJMF-OAHLLOKOSA-N 468.427 5.346 0 40 JKAB CCCCCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)cc2)nc1 8443328 DMWBVTSXGAMOKO-CPNJWEJPSA-N 458.605 7.704 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)o1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1 8453291 OLRZTBJBUMDSHJ-QFIPXVFZSA-N 476.508 5.485 0 40 JKAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4c(C)cccc4C)C3)nc3ccccc32)cc1 8710284 ZAZWLWCVWOHDJS-NRFANRHFSA-N 455.558 5.261 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccc(Nc2ncc(C(F)(F)F)cc2Cl)n1 8782234 UNQGMSNQXQKGRP-UHFFFAOYSA-N 475.780 6.555 0 40 JKAB CCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 8833081 ASIZZWOQYMXURG-FMIVXFBMSA-N 488.396 6.128 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc(-c2nc3ccccc3s2)c1O 8835161 SZFJOJVOVMUDFX-UHFFFAOYSA-N 495.629 6.771 0 40 JKAB C/C=C/c1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4OC)C3)nc3ccccc32)c(OC)c1 8871375 SLDWUBVVYBPDQS-LQPWBEKMSA-N 497.595 5.686 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1 8923480 PENHTNCABBXZHG-HXUWFJFHSA-N 462.402 6.510 0 40 JKAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)ccc21 8958940 ZOWXEHYGNZIKBX-UHFFFAOYSA-N 484.593 5.297 0 40 JKAB CCCNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1 8966142 RMSCJGZTTKIBFR-UHFFFAOYSA-N 470.426 5.085 0 40 JKAB CC(C)Oc1ccc([C@@H](CC(=O)NCC[C@@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)C(C)C)cc1 9033894 XZKPBLMFKDUVKB-FGUUHEIUSA-N 479.705 7.099 0 40 JKAB Clc1ccc(OCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)cc1 9109618 KFDIVMYSZDVWOE-VWLOTQADSA-N 490.950 6.796 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N(Cc3ccc(F)cc3)C3CC3)ccc2Cl)cc1 9116232 NARXYFABNIFBQT-UHFFFAOYSA-N 488.968 5.093 0 40 JKAB C[C@H]1c2cc3c(cc2CCN1C(=O)CCCOc1ccc(Cl)cc1Cl)OCCCO3 9129768 CCWYFVQLAPAIJS-HNNXBMFYSA-N 450.362 5.460 0 40 JKAB O=C(OCc1nnc(-c2ccccc2)o1)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 9169945 ALSRQIHHBAIXFW-UHFFFAOYSA-N 471.296 5.571 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccc(C)cc23)cc1 9201634 YQSGLCLNBGXYSB-UHFFFAOYSA-N 471.556 7.225 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3F)n2-c2ccc(Cl)cc2)c1 9307269 ALVBNKYOHCKOPE-UHFFFAOYSA-N 468.941 5.466 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(C)cc2)cc1 9308227 NZROICRVBFIBOI-UHFFFAOYSA-N 492.988 5.414 0 40 JKAB O=c1/c(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)sc2nc3ccccc3n12 9311722 GLXFNVUXOHLKON-JAIQZWGSSA-N 471.340 5.482 0 40 JKAB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCOc1cccc(OC)c1 9425615 JNZGDLOVVZOPAT-UHFFFAOYSA-N 492.597 5.396 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)Nc1ccccc1OC(F)F 9442703 QUSWVAKSFVKOGH-UHFFFAOYSA-N 488.466 5.545 0 40 JKAB CC(=O)Nc1cc(-c2csc(C)n2)ccc1OCC(=O)NC(c1ccccc1)c1ccccc1 9460119 IKUZREUHUJATBY-UHFFFAOYSA-N 471.582 5.362 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)C12CC3CC(CC(C3)C1)C2 9569461 AHGDAPOAOKQGIY-UHFFFAOYSA-N 468.594 5.122 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccc(Br)cc1)Nc1ccccc1 9599259 AKVSBXBFIUAUNT-UHFFFAOYSA-N 470.436 6.073 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccc4C)o3)cc2)cc1 9609654 BEOMJAAVRWUMHE-UHFFFAOYSA-N 488.569 5.427 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H](Sc1ccccc1)c1ccccc1 9680327 GXPVXZXOLRVVKU-NRFANRHFSA-N 481.624 5.416 0 40 JKAB CC(C)OCCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(oc3ccccc32)c1=O 9751920 OMIJFSPXYWCPMY-UHFFFAOYSA-N 485.993 5.342 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)NCCc3ccccc3)o2)cc1C 9788788 ZFDMCRBJNWJVCY-UHFFFAOYSA-N 486.597 5.057 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 9883636 VAZKHRMSXRTRGM-MRXNPFEDSA-N 486.626 5.197 0 40 JKAB Cc1cccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)c1 9933760 UPPCNYZHNHDWTR-MRXNPFEDSA-N 475.503 5.385 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccccc23)cc1 9969489 ZCRFANDQTDJPLY-UHFFFAOYSA-N 457.559 5.286 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)nc3c2)cc1Cl 10120187 DNJYJKNXKACLMB-UHFFFAOYSA-N 482.920 5.825 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(OCc4ccccc4)cc3)cc2C)cc1 10315116 JJUQFKAULDQFPS-UHFFFAOYSA-N 486.593 5.936 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2c(Cl)cccc2Cl)cc1 12311915 UJYSOHFUIJUJKO-JOCHJYFZSA-N 483.351 5.537 0 40 JKAB O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 12374698 PMRMMWVUQKTXJX-OXJNMPFZSA-N 492.929 5.490 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 12528986 RCKVPQHFHSJNPU-SFGWALBWSA-N 468.066 6.534 0 40 JKAB COc1ccccc1N=[P@]1(N2CCOCC2)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1C 12559145 ZTABDVKFNLUTBJ-YIHOKBDKSA-N 465.538 5.261 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1 12564386 JOYHRMKKXOGCEG-UHFFFAOYSA-N 452.576 5.354 0 40 JKAB Cc1ccc(Oc2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 12580878 SVAPTQDHBBVCOD-UHFFFAOYSA-N 470.978 5.478 0 40 JKAB Cc1cc(C)c2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)cc(C)c2c1 12587673 BQTVGLIFIYOKMR-UHFFFAOYSA-N 489.563 5.746 0 40 JKAB CC(C)c1cc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c2cnn(C(C)C)c2n1 12675886 MLMWUKFCJASIIU-UHFFFAOYSA-N 457.582 5.373 0 40 JKAB Cc1cccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)Nc2ccccc2Cl)c1 12706324 KYZIFZZIHQXKRM-UHFFFAOYSA-N 474.004 6.384 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)cc1 13025461 GUSADGHZHPFYOO-HHHXNRCGSA-N 474.601 5.472 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(NC(C)=O)cc2)cc1 13026802 BRAYSMJLXDUXCI-AREMUKBSSA-N 473.573 5.247 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1)c1ccc(-c2ccccc2)cc1 13117493 JGGUIZNBZGPWOU-QGZVFWFLSA-N 479.989 5.939 0 40 JKAB Fc1ccc(-c2nc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)cs2)cc1 13117662 BEHWIHXTOPSEHV-UHFFFAOYSA-N 472.998 6.400 0 40 JKAB Cc1cccc(OCc2nnc(SCc3cc(F)cc4c3O[C@H](c3ccccc3)OC4)o2)c1 13132100 USIFVKCDJSRRBL-XMMPIXPASA-N 464.518 5.996 0 40 JKAB COc1cccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)c3ccc(C(C)(C)C)cc3)c2Cl)c1 13137764 PCIYEGUZOOUJPK-BUHFOSPRSA-N 480.992 5.639 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495940 ZKQPPSRWBDNGPE-HHHXNRCGSA-N 498.675 5.751 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(N(Cc4ccc(C)cc4)S(C)(=O)=O)ccc3s2)cc1 13584169 ISUKNUSUHLPBCH-UHFFFAOYSA-N 478.639 5.991 0 40 JKAB CC[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713719 XLPHYKFGODUODO-JOCHJYFZSA-N 454.617 5.330 0 40 JKAB Cc1cccc(Cn2nc(-c3ccc(C)c(C)c3)c(Br)c2-c2ccc(C)c(C)c2)c1 13960797 VGVBIZRXLOILET-UHFFFAOYSA-N 459.431 7.570 0 40 JKAB COc1ccccc1-c1noc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)n1 14069851 WOQPFXDHAQJJNV-UHFFFAOYSA-N 473.099 5.155 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3Cl)ccc2Cl)c(C)c1 14153511 KWRYEKNPUQXFBC-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 14270572 YXBNJWPBKROSDI-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB CC[C@H](C)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 14271001 ZLGAQAZDSSFJOG-GDXASINISA-N 473.425 7.293 0 40 JKAB O=C(COc1ccccc1Cl)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 14279471 KZNRXUPYNVBPPJ-UHFFFAOYSA-N 490.412 5.035 0 40 JKAB CCOc1cccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)c1 14291216 QQYRYKBXTXHANZ-UHFFFAOYSA-N 477.992 5.262 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)cc1 14410771 WUXONKMQVGZQSK-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB O=C(C1CCN(c2ccc(C(F)(F)F)cn2)CC1)N(Cc1c(F)cccc1Cl)C1CC1 14857483 LOLJHXJCSHGMGW-UHFFFAOYSA-N 455.883 5.301 0 40 JKAB CCc1c(C)sc(NC(NC(=O)CCc2ccccc2)(C(F)(F)F)C(F)(F)F)c1C(=O)OC 15277389 BIUJPKWNJVTHDL-UHFFFAOYSA-N 496.473 5.387 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2sc3cc(F)ccc3c2Cl)c1 15427476 JITIJFUWOZGRSZ-UHFFFAOYSA-N 474.966 5.771 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)c1cccc(C(F)(F)F)c1)Nc1ccccc1Br 15966224 UZTBAWIITAEFJC-UHFFFAOYSA-N 481.268 5.342 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O 16194611 UREGMFGXGYSBCK-UHFFFAOYSA-N 468.145 5.134 0 40 JKAB CC(C)(NC(=O)Nc1cccc(Cl)c1)c1cccc(C(C)(C)NC(=O)Nc2cccc(Cl)c2)c1 16323395 HYKLVTJXXWXWNR-UHFFFAOYSA-N 499.442 7.107 0 40 JKAB CC1=C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCc4c(Cl)cccc4Cl)cc3)C(=O)[C@H]21 16607245 SGHNGZUXFDJZOI-BVIFKLCGSA-N 456.325 5.052 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccccn2)ccc1OCCC(C)C 16736772 TZNVFJAHJXERCK-SANMLTNESA-N 484.552 5.680 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(Br)c2)n1Cc1ccccc1 16768129 CHRMCJCOMIQMQN-INIZCTEOSA-N 497.418 5.777 0 40 JKAB O=C(Cn1nc(-c2cccc(Br)c2)n(-c2ccccc2)c1=S)c1ccc(Cl)cc1 16768795 SBKAZVUPXXQCAL-UHFFFAOYSA-N 484.806 6.369 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccc(Cl)cc2)cc1 16788825 ZUZOIUMOQGMHEQ-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CC(C)(C)c1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 16788883 MDOVFUNNSZYRSF-UHFFFAOYSA-N 468.453 7.831 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1 19856132 NBNNDOFKVDZQAA-UHFFFAOYSA-N 454.617 5.366 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)c2ccccc2)cc1 20110591 MJUCNSQTPJZPJR-MHZLTWQESA-N 470.594 5.624 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 20110947 WRTSOHAOBRDPLH-HSZRJFAPSA-N 472.994 5.554 0 40 JKAB CCN(C(=O)CC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccc(Br)cc2)cs1 20178600 VPKDFCHIFULWRW-UHFFFAOYSA-N 459.453 6.532 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)cc1 20488795 YQECDBFKVWZEFH-GOSISDBHSA-N 487.021 5.979 0 40 JKAB CCCCOc1cccc([C@H]2C(C(=O)OCC)=C(c3ccccc3)Nc3nc4ccccc4n32)c1 20672427 NWOFOYAVJAGHPV-MHZLTWQESA-N 467.569 6.205 0 40 JKAB COc1ccc([C@@H]2C(C(=O)Nc3cccc(Cl)c3)=C(C)Nc3nc4ccccc4n32)cc1OC 20970446 CLEQPSNNVDAORG-XMMPIXPASA-N 474.948 5.635 0 40 JKAB CCOC(=O)c1c(NC(=O)CSC(c2ccccc2)c2ccccc2)sc(C(=O)NC)c1C 26889853 LLFJBKHRFTZICA-UHFFFAOYSA-N 482.627 5.054 0 40 JKAB CCCCCCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)cc1OC 27563752 ICRMOBBWBZFMIK-AREMUKBSSA-N 489.620 5.790 0 40 JKAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)no1 30013279 UNWMXHLDHRXDID-UHFFFAOYSA-N 459.575 5.461 0 40 JKAB Cc1ccc(Sc2cnc(SCc3cccc(C)c3)nc2C(=O)Nc2ccc(C)c(C)c2)cc1 32623447 CGUDERVIYQSKFB-UHFFFAOYSA-N 485.678 7.406 0 40 JKAB C=Cc1ccc(CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CCc2ccccc2)cc1 33076919 NFUPUMPUCIGQKR-UHFFFAOYSA-N 497.664 5.960 0 40 JKAB Nc1nnc(SCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)s1 33592208 HEPMTPXUFYLREN-VJGPPREKSA-N 461.616 5.036 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 33602230 CHCGBLRLMKRNOP-OAQYLSRUSA-N 486.041 5.118 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nc3ccccc3c(=O)n2NC(=O)c2ccccc2Cl)c1 33701785 RJMKBGLYPZCMJG-UHFFFAOYSA-N 461.949 5.445 0 40 JKAB COc1c(I)cc(C(=O)Nc2ccc(C)cc2C)cc1OCc1ccccc1 33780463 HDGJWHJFTQCYNH-UHFFFAOYSA-N 487.337 5.748 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(CNc3ccc(Cl)c(Cl)c3)cc2Cl)c1 34718970 XJGIHIQWCQLVJW-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 34807820 KREQAOSGAXEBHO-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB COCc1cc(C)nc2oc([C@H](c3ccccc3)c3ccc(C)o3)c(NC(=O)c3ccccc3)c12 36559021 WGIAUQHWDIFHBY-XMMPIXPASA-N 466.537 6.617 0 40 JKAB COc1cc2cc(CNc3ccc(N4CCCCC4)cc3N3CCCCC3)c(=O)[nH]c2cc1OC 57709858 VMYFWGKNSFVJAA-UHFFFAOYSA-N 476.621 5.138 0 40 JKAB O=C1c2ccccc2C(=O)N1CCN(C(=O)c1cccc(Br)c1)c1cccc2ccccc12 59461467 BLDFYIDOIAIUIT-UHFFFAOYSA-N 499.364 5.545 0 40 JKAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCC(CN(C)Cc2ccccc2)CC1 60377480 IPGUQZDKRRNXQU-KRWDZBQOSA-N 467.963 5.530 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(Cc2ccc(OC)c(OC)c2)CO4)cc1 61997651 TYDFQBGDYRIQDS-UHFFFAOYSA-N 473.525 5.146 0 40 JKAB biogenic COc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)Nc5cccc(OC)c5)cc4)cn3)n2)cc1 64859655 ZWUHRZOTECDTSO-UHFFFAOYSA-N 496.527 5.310 0 40 JKAB O=C(c1nnn(-c2ccccc2Cl)c1-c1cccnc1)N1CCC(Cc2ccccc2)CC1 67262545 RZPXEOOXRVMSRF-UHFFFAOYSA-N 457.965 5.078 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(Cl)cc3F)nc3ccsc3c2=O)c1 67689942 OYORCOGPLDXBSK-UHFFFAOYSA-N 489.981 5.038 0 40 JKAB CNC(=S)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccccc1F 95945952 GRLURWWKZZWHOH-JOCHJYFZSA-N 490.991 5.643 0 40 JKAB FC(F)Oc1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(-c4ccccc4)cc3)=NN21 105833436 WAIBOLVXECTKDZ-LSYYVWMOSA-N 468.503 7.197 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 107775593 GSCFUMNGASCHDX-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)cc1 107826887 QHGFVAVKBIAHOI-GOSISDBHSA-N 487.021 5.520 0 40 JKAB COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)o1 214151092 XLVPSZPHJIMZKY-UDWIEESQSA-N 453.903 5.623 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NS(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1 216332002 ZUIWNFGMEPUGPK-UHFFFAOYSA-N 466.628 5.523 0 40 JKAB C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3Br)o2)S1 222633081 LPGZSQZZXOFPPQ-BYYRLHKVSA-N 458.356 5.833 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 222749604 LORXQZYIZDSQNM-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)c(Cl)c1 223177591 LAFZSORTTIZKHR-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1 223185410 NXAVYLIISUSGSW-MOPGFXCFSA-N 491.495 5.404 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 223300707 NWQJQVPJSQAVDR-WXVAWEFUSA-N 492.660 5.614 0 40 JKAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 223333339 CJYPGGLVNJJHFC-RDPSFJRHSA-N 474.667 5.166 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)cc1 223430443 HAFLYLIACQNYOY-IZZNHLLZSA-N 454.599 5.362 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 223583219 GJOPKWGDQDPHPM-IBGZPJMESA-N 469.384 5.233 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(C)c1 223592620 SLOGTWUHRQUXLL-VWLOTQADSA-N 493.445 5.076 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(C)cc1 223654205 TZKOMBXYSREUIH-AMGIVPHBSA-N 492.660 5.781 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 223658170 TTXCCZMVJPPPNY-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223752101 STBMPXRBSQIWBG-BJKOFHAPSA-N 478.980 5.851 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)cc1 223752360 DKUYFXUQLCLJMN-LOSJGSFVSA-N 456.571 5.067 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)cc1 223826321 XGKYJDCMNZFJLF-UIOOFZCWSA-N 454.599 5.757 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(Cl)cccc1Cl 223931826 VLSGRTLONPOPDI-AWEZNQCLSA-N 486.237 5.242 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1 223933643 DMIBQYGKMJJEEJ-OAHLLOKOSA-N 483.859 5.138 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)ccc1C 224004276 MLWCLEJJNMANNA-FUFSCUOVSA-N 486.656 5.409 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)c1 224250765 OJLXXRKOEQLZDV-JWQCQUIFSA-N 469.566 5.834 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 224361610 OQOFGLFWPOZXPT-IZZNHLLZSA-N 473.045 6.826 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224419048 VBCLFDLYCZOWGH-DNQXCXABSA-N 473.529 5.444 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccc(Cl)cc1 224502453 AVIGHYSOYWJSGN-UHFFFAOYSA-N 486.011 7.160 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 224595325 XRGJTPCYFSDFIQ-QHCPKHFHSA-N 461.071 5.710 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccccn2)N1c1ccc(Oc2ccccc2)cc1 224626634 VXSJAUUQACLNGN-IZLXSDGUSA-N 489.604 6.237 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1CSc1ccc(C)cc1 224662216 AFWSNTJVPOXRJZ-UHFFFAOYSA-N 456.405 6.701 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccn(C4CCCC4)c3)cc2)cc1 224722476 DDPLFGBFTRHRJB-FQLXRVMXSA-N 494.664 7.276 0 40 JKAB CCOc1ccc(C(=O)NC2CCCCCCC2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224829178 FRWLGTKZTNKRMH-UHFFFAOYSA-N 472.651 5.057 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224898546 BLHSMCPNTNHTIJ-LJQANCHMSA-N 475.460 6.019 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)N3CCC(Cc4ccccc4)CC3)o2)c1 224902586 IMOOHHBSJLJHAL-UHFFFAOYSA-N 452.554 6.112 0 40 JKAB COc1ccc(CN(C(=O)CCc2cccc3ccccc23)[C@H](C)C(=O)NC2CCCCC2)cc1 224975819 IRRLHDMQJGDDHW-JOCHJYFZSA-N 472.629 5.647 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)n1C 224982651 KSWYGVYKQOIXTK-LOSJGSFVSA-N 480.081 5.795 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 225127891 AKBIKAVYYJLBHY-VQTJNVASSA-N 461.071 5.853 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC(C)(C)Cc3ccccc3)ccc2C)c(C)c1 225358132 AFFHMBBPXZKVSV-UHFFFAOYSA-N 450.604 5.164 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225377534 STOXDXDQGGCQQZ-IRXDYDNUSA-N 497.488 5.567 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)ccc1OC 225766736 PYZVQJOGWYTSGO-UHFFFAOYSA-N 450.362 6.019 0 40 JKAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)c1cccc(OCc2ccccc2Cl)c1 225779182 ALSDJSFNTLKUOQ-UHFFFAOYSA-N 475.947 6.567 0 40 JKAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1cccc(OCc2ccccc2Cl)c1 225779855 XRKORRXSDPNPNA-HSZRJFAPSA-N 451.950 5.960 0 40 JKAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(Oc2ccccc2)cc(N2CCCCC2)n1 225917760 LRNKBWNUAGSUOL-UHFFFAOYSA-N 485.613 6.006 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225934760 VMKXTHXWPTXIAU-SFHVURJKSA-N 473.090 5.376 0 40 JKAB Cc1cc(C)c2nc(O)c(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 253500456 PAPSEXXRFVPVCW-NOZRDPDXSA-N 478.641 5.037 0 40 JKAB CC(=O)N[C@@H]1C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O 253609613 QJDGDXJCCNLPSN-XFMBHJAXSA-N 461.731 5.698 0 40 JKAB biogenic,in-vitro C[C@@H]1[C@H]2C3=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 255976095 HFGSQOYIOKBQOW-MWXJSXCVSA-N 472.710 6.060 0 40 JKAB biogenic Cc1ccc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)c1 257204367 AUFTZGNJMPFBOA-UHFFFAOYSA-N 453.325 6.285 0 40 JKAB COc1ccccc1CN(Cc1c[nH]c2ccccc12)C(=O)COc1c(Cl)cccc1C(=O)O 257246215 ITCRBSPWUKDBDP-UHFFFAOYSA-N 478.932 5.136 0 40 JKAB COc1ccc(Nc2ncccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccnc4[nH]ccc24)C3)cc1 257315654 VCHDXTNDMIALTB-VXKWHMMOSA-N 467.573 5.336 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(C)cc1 408555880 ZICNGPNJHYJYTC-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB O=C1CS[C@@H](c2c(OCc3cccc(F)c3)ccc3ccccc23)N1c1ccc(Cl)cc1 408556143 HYDUCIJKNBPJIR-SANMLTNESA-N 463.961 6.990 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C 408674967 FNDQFPOWKUVWBX-UHFFFAOYSA-N 470.566 5.077 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 408680874 SBUUGFWLTOSFQV-QFIPXVFZSA-N 458.967 5.245 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 408694200 FMXKUELDKRWMBO-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408700068 AOBGUDRMWKSHMF-UHFFFAOYSA-N 485.005 5.949 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc(C)c1Cl 408705702 LSWGTMXJIYWIAG-INIZCTEOSA-N 493.412 5.817 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]12 408720517 SQBHMCFJPQLDBX-MPCVTRCCSA-N 475.588 6.019 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 408970394 HECKWUKSICPHCG-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)oc1ccccc12)OCc1ccccc1 409001092 GRIMJKAOMFEZMM-VWLOTQADSA-N 464.521 6.062 0 40 JKAB O=C(NCCSC1CCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 409025003 PGLWPPHXCBVJEY-RUZDIDTESA-N 454.661 5.257 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1cccc(F)c1 409062133 OGMFWEZTPCJEHY-XKZIYDEJSA-N 469.921 6.308 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1F 409072917 UHBTWACRKJJGKV-RGVLZGJSSA-N 452.869 5.164 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409098475 QKXCWUVZURREMQ-SRZZPIQSSA-N 484.886 5.299 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)cc1 409105313 MQHDPIMWYHYGDM-UHFFFAOYSA-N 496.558 6.170 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccccc4)c3)C2=O)cc1C 409165555 ZLGFRYSTJQSHRS-HZHRSRAPSA-N 458.539 5.771 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2cccc(Br)c2)C1=O 409168470 MRYBWMVEJHJXGF-HAHDFKILSA-N 496.426 7.018 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 409178448 IKDXIUPRGLAAEI-GNKBHMEESA-N 499.950 5.577 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)c(Cl)c4)C3=O)o2)cc1 409219645 ORNRNBAXVOARCD-SRZZPIQSSA-N 498.919 5.617 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1Cc1ccccc1 409240060 PJXFIIVIAWWLMB-WPWMEQJKSA-N 457.533 5.936 0 40 JKAB CCOc1cc(CNc2ccccc2C)cc(Br)c1OCC(=O)Nc1ccccc1 409252549 TXBSVFZEOYFBSR-UHFFFAOYSA-N 469.379 5.786 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1CC 409329667 GVXZITHOWDBTPN-UHFFFAOYSA-N 454.983 5.966 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409337357 UGVAHXKJQWRAJK-FOPBCZQISA-N 474.645 6.434 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1cccc(OC(F)F)c1)c1cn(CCC(C)C)c3cccc(c13)N2 524732997 KAPYVYFYYSQTLH-HSZRJFAPSA-N 479.527 5.489 0 40 JKAB C[C@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CCC(=O)O)Cc3cccc(F)c3)ccc2O1 585267870 SGRGAPVMBHKZNP-MHZLTWQESA-N 481.951 5.533 0 40 JKAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)CC1 585281266 XYWCJPVFUDPORJ-LJAQVGFWSA-N 495.639 5.675 0 40 JKAB CC(C)c1ccc(OC[C@@H]2O[C@@H]3c4cccc(C(C)C)c4OC(C)(C)[C@H]3C[C@@H]2C(=O)O)cc1 643550362 VQSBJKUSGQIWLM-JAYJDBRPSA-N 452.591 6.330 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)Cc2ccccc21 643553424 TYRUQTQOPZUNNI-UHFFFAOYSA-N 491.632 5.027 0 40 JKAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCC(C)(C)c3ccccc3F)ccc21 643578790 RUHIPZNGMOASKO-UHFFFAOYSA-N 495.683 6.061 0 40 JKAB Cc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)cc1C 659281 NMTIXCZLSFZWCC-MOPGFXCFSA-N 493.327 6.175 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4C)c3n2)cc1OC 844997 FJJVVZLPYCGGLT-UHFFFAOYSA-N 490.869 5.646 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 919282 OBBZXFKKAORNOT-KXBFYZLASA-N 462.472 5.695 0 40 JKAB CC[C@@H](C(=O)OCc1ccccc1)n1cnc2sc(C(=O)Nc3ccccc3C)c(C)c2c1=O 958459 CVTLGPZVXSWIMQ-FQEVSTJZSA-N 475.570 5.022 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2ccccc2)c(C)c1 1255805 NILPAUOPLWOUCE-DHZHZOJOSA-N 455.341 6.215 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(CCC1=CCCCC1)C(=O)Cc1cccs1 1333693 VZKRTONYALJAPQ-XMMPIXPASA-N 456.677 5.871 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(=O)C(C)(C)C)cc2C)nnc1-c1cccs1 1342518 KXLPKXZYWMIKHN-UHFFFAOYSA-N 457.625 5.050 0 40 JKAB Fc1ccc(CN(Cc2ccco2)[C@@H](c2ccc(Cl)cc2)c2nnnn2C2CCCC2)cc1 1346017 SNBUFSVWLZMTFD-DEOSSOPVSA-N 465.960 5.966 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=O)Nc2ccccc2OC)cc1 1371571 DFQUPWBHQMYCEI-UHFFFAOYSA-N 471.557 5.396 0 40 JKAB COc1cccc(Cn2cnc3c(NS(=O)(=O)c4cccc(Cl)c4Cl)c(C)c(C)cc32)c1 1391911 XIQNMPBVZBZIAP-UHFFFAOYSA-N 490.412 5.818 0 40 JKAB aggregator CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1ccc(OCc2ccccc2)cc1 1467245 HPBKBDBRVJUOKQ-AREMUKBSSA-N 456.542 5.369 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1655919 PUVBDZXTRWHGHW-UHFFFAOYSA-N 488.796 8.525 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C)cc4C)c3)nc2c1 1868317 UNWHSQWBWZOFFZ-QGZVFWFLSA-N 471.626 7.060 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Br)cc3)c12)OCc1ccccc1 1911911 NEERZSYSCZJXBO-UHFFFAOYSA-N 471.401 5.956 0 40 JKAB O=C(CSc1nsc(SCC(=O)Nc2cccc(Cl)c2)n1)Nc1cccc(Cl)c1 2025428 YZYWKSBLOKYMEB-UHFFFAOYSA-N 485.443 5.307 0 40 JKAB COc1cccc(NC(=O)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)c1 2202170 SRZNPYHOYGMNOK-UHFFFAOYSA-N 475.592 6.980 0 40 JKAB CC1(C)Cc2c(sc3nc(-c4ccccc4)nc(SCC(=O)Nc4ccccc4)c23)CO1 2226909 JHKHBGRYAMSTMB-UHFFFAOYSA-N 461.612 5.940 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21 2318017 ZNUWKICUNOTMJD-NDEPHWFRSA-N 480.575 6.976 0 40 JKAB CCCSc1nc(SCC(=O)Nc2ccc(C)cc2)c2c3c(sc2n1)CO[C@](C)(CC)C3 2394432 IIJISWJMLSLJPD-XMMPIXPASA-N 487.716 6.474 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(Br)c1)N(CCCOC(C)C)C3=O 2400284 VFLQXULFWCMGCI-QFIPXVFZSA-N 484.390 5.533 0 40 JKAB O=C(CCc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@H](c1ccc(Cl)cc1)N2 2416422 JGVXKMQCCDHDAF-DHIUTWEWSA-N 475.955 5.788 0 40 JKAB Cc1cc(C(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c(C)n1C[C@@H]1COc2ccccc2O1 2635500 BRBFLZJDOYDZAE-RQWLHQTBSA-N 499.485 5.403 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2CCC[C@H](C)C2)nnc1-c1ccc(C(C)(C)C)cc1 2645095 CLKHNEVFNUVNOO-IBGZPJMESA-N 462.663 5.891 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c([nH]c4ccccc43)c2=O)cc1 2720805 BHICEWBXVYHBCP-UHFFFAOYSA-N 490.972 5.260 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c3ccccc3n2)c(C)c1 2753339 RMHMQZNXAWTMEJ-UHFFFAOYSA-N 455.989 6.134 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3241708 XPKSYYAHQMYCSH-UHFFFAOYSA-N 496.441 5.544 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)c2c(C)c(C3=CCCCC3)c3ccccn23)c1 3242215 FLGJQPPTNUVWAM-UHFFFAOYSA-N 485.049 6.120 0 40 JKAB Cc1nc(S[C@@H]2CCCCN(C(=O)c3ccccc3)C2=O)c2c3c(sc2n1)CCCC3 3243098 ILKXATSTNWOPFZ-LJQANCHMSA-N 451.617 5.192 0 40 JKAB O=C(O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1ccc(-c2ccccc2)cc1 3280778 HGDSBPARGYMKHQ-VWLOTQADSA-N 476.359 7.197 0 40 JKAB Clc1ccc(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1 3284035 PERSWMJOBRTJEA-UHFFFAOYSA-N 458.439 7.523 0 40 JKAB CCc1ccc(NC(=O)[C@H](C)Sc2nnc(COc3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 3295764 ZIWQZYAZWZIKCH-NRFANRHFSA-N 486.641 6.145 0 40 JKAB Cc1ccc(C)c(-n2c(SC[C@H]3CCOCO3)nc3sc4c(c3c2=O)CC[C@H](C)C4)c1 3352611 FMGQMMUHIOKTDV-DOTOQJQBSA-N 456.633 5.044 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccccc23)c1 3353268 HFYSQGWGZGJXOQ-UHFFFAOYSA-N 486.571 6.981 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 4122805 BRYXQEGEVIRXQZ-UHFFFAOYSA-N 475.592 5.877 0 40 JKAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)c1 5948402 KQLMZVWRDIMXTH-UHFFFAOYSA-N 491.569 5.433 0 40 JKAB Cc1cc2cc(CN(C3CCCC3)S(=O)(=O)c3ccccc3Br)c(=O)[nH]c2cc1C 6320636 YUKBRLUFUDFMSJ-UHFFFAOYSA-N 489.435 5.041 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1ccc(F)cc1 8596479 GJKDLKPKTFRLIP-UHFFFAOYSA-N 496.579 5.315 0 40 JKAB Cc1nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2c1C(=O)C[C@@H](c1cccs1)C2 8758930 RYXHEIMTTHUMQH-INIZCTEOSA-N 472.536 5.105 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8831816 MLAVXVZCIJKCCW-UHFFFAOYSA-N 465.361 7.782 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl 8831892 XSSNUCQROXUFFM-UHFFFAOYSA-N 463.320 6.972 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 8832449 GHYHLLGRQBHAFX-SNVBAGLBSA-N 455.407 5.566 0 40 JKAB Cc1ccc(OCCn2c([C@H]3CC(=O)N(c4c(C)cc(C)cc4C)C3)nc3ccccc32)cc1 8871540 KUQFMTAKOYVUGR-QHCPKHFHSA-N 453.586 5.869 0 40 JKAB COc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)c1 8893009 MFXIGSHLTFZOGA-UHFFFAOYSA-N 488.421 6.406 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 8894613 NJGCZGBYMRPUJY-UHFFFAOYSA-N 478.021 5.561 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1F)c1sc2cc(Cl)ccc2c1Cl 8895079 OSUAODXZZLATFD-UHFFFAOYSA-N 478.195 6.237 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)ccc3o2)cc1 8903078 LECJSBFPFYOCJD-UHFFFAOYSA-N 484.408 7.052 0 40 JKAB CC1(C)C[C@]2(CCO1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(Cl)cc3Cl)=NN12 9008001 YRBZIXDRBPZTTP-UGKGYDQZSA-N 496.232 6.585 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl)c1ccccc1Cl 9090318 KECXJVWNQQUDJE-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB CCCCCN1C(=O)N(c2ccc(Cl)cc2)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C 9144972 UQFUBLBXDPNAJJ-FQEVSTJZSA-N 479.408 6.454 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)CC1=O 9160873 LSUHWFWKJVQZFX-HXUWFJFHSA-N 490.003 6.078 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1ccc(-c2ccc(Br)cc2)o1 9193069 CEJGBNRZEGUVCB-CQSZACIVSA-N 457.393 6.349 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C[C@@H](c2ccccc2)N3)cc1 9209528 KZGRMIHNEZTIJQ-HOIUMKBESA-N 485.975 5.738 0 40 JKAB CC(C)c1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1 9215976 XRQMQISUKJYJCQ-UHFFFAOYSA-N 473.620 7.787 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C(C)C)cc2)N2NC=NC2=N3)cc1OC 9292278 ACCAQFZQTRYVJT-VSGBNLITSA-N 480.568 5.631 0 40 JKAB COc1ccc(-n2c(CNC(=O)C34CC5CC(CC(C5)C3)C4)nnc2SCc2ccccc2)cc1 9390869 HRZASBSJFAKHGR-UHFFFAOYSA-N 488.657 5.401 0 40 JKAB Cc1ccc(C)c(Cn2cc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc32)c1 9394440 ZUHAIOOOQWGHNY-UHFFFAOYSA-N 469.437 7.344 0 40 JKAB CCN(CC)c1nc(SCCOC(=O)Nc2ccc(Cl)cc2Cl)nc(N(CC)CC)n1 9425686 UQQFKHXVIDORPO-UHFFFAOYSA-N 487.457 5.212 0 40 JKAB COc1cc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2cccc(C)c2C)cc(OC)c1OC 9427308 LXPCJPHOGLPHHD-UHFFFAOYSA-N 486.568 5.326 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCCC3)cc21 9435998 QHQAFVSUWVZAIK-UHFFFAOYSA-N 462.974 5.027 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3ccccc3)sc2c1 9451974 FRYPISHZUQAGAQ-HSZRJFAPSA-N 468.534 5.860 0 40 JKAB Cc1cc(C)nc(SCc2ccccc2C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)n1 9460064 FZLBNXZNAJWDPW-FQEVSTJZSA-N 490.654 5.821 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccc(Cl)cc1C(F)(F)F 9494192 KYXAUXUHBJOPDD-UHFFFAOYSA-N 462.881 5.824 0 40 JKAB COc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 9507884 JGKDGBJDAVPVLD-UHFFFAOYSA-N 462.399 5.123 0 40 JKAB CCN(CC)C(=O)[C@@H]1CCCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)C1 9531051 ZPJTXWORQCVDES-JOCHJYFZSA-N 453.590 5.172 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1O[C@@H](C)C(=O)Nc1cc(C)on1 9578586 DIYFVHKTOTXOJQ-KRWDZBQOSA-N 459.502 5.112 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2)N(c2ccc(Br)cc2)C3=O)cc1 9679077 PSYWNNWDWLMOMM-DEOSSOPVSA-N 474.358 5.988 0 40 JKAB O=C(COc1ccccc1)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl 9948569 RHAIZYBRHWCJLW-UHFFFAOYSA-N 482.371 5.528 0 40 JKAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)c1C 10111929 GMVHWGCAVQGLRY-QFIPXVFZSA-N 478.658 5.674 0 40 JKAB COc1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)c(OC)cc1Cl 10315016 HXXIYGUQWGQGDL-UHFFFAOYSA-N 474.966 5.027 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1NS(=O)(=O)c1ccccc1 10336434 JOCPMEMOWGZFNL-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O 10363259 NFKYBVOVGLZVGI-MRXNPFEDSA-N 493.412 5.887 0 40 JKAB Cc1cc(C)n(-c2ccc(S[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)nn2)n1 11139853 SLJLHUJARDFNGJ-LBPRGKRZSA-N 455.893 5.071 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)cc3C)cs2)cc1 11617174 RJJVVOKCMKNKAQ-UHFFFAOYSA-N 471.648 5.490 0 40 JKAB COc1ccc(C(=O)[C@@H](Oc2ccc3c4c(c(=O)oc3c2)CCCC4)c2ccccc2)cc1F 11866694 VCHPQBQIMYWHAQ-MHZLTWQESA-N 458.485 5.823 0 40 JKAB COc1ccc2c(c1)[C@@]1(C(=O)N2)N(Cc2ccccc2)c2ccccc2-c2nc3ccccc3n21 12371433 SOVYXXXNAAQAQZ-GDLZYMKVSA-N 458.521 5.385 0 40 JKAB CCOC(=O)C[C@H](NC(=O)CCCC(=O)OC1CCC(C(C)(C)C)CC1)c1ccc(OC)cc1 12413187 AGVDOMSLIDERLB-SDVLMSEASA-N 475.626 5.124 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 12476206 RCAPMDAGRGWKSH-SANMLTNESA-N 496.698 5.970 0 40 JKAB Cc1ccc(NC(=S)N=P(N2CCCCCC2)(N2CCCCCC2)C(C)(C)C)c(C)c1 12524480 UAZIMHUVLJQCLF-UHFFFAOYSA-N 462.688 7.582 0 40 JKAB Cn1c(Cc2cccs2)nnc1SCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1 12601003 PNVHMDRPCQSFAN-UHFFFAOYSA-N 458.628 5.060 0 40 JKAB Cc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)N2CCc3ccccc32)cc1 12619635 VQRCHQCOYVKDDV-PTGBLXJZSA-N 474.560 5.776 0 40 JKAB CCN(C(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1)c1nc2ccccc2s1 12914652 HODGCCWUXCZTSY-UHFFFAOYSA-N 479.533 5.128 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(=O)O[C@H]2C[C@]3(C(C)C)CC[C@@]2(C)O3)cc1 12954943 YXOIJWVOPLUIGT-CAOCKLPOSA-N 457.592 5.059 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)ccc1Cl 12979713 ZJUOCZRNTVMLIX-NRFANRHFSA-N 495.091 5.281 0 40 JKAB C[C@H](NC(=O)c1ccco1)C(=O)NC[C@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 13003956 KOASLHAMOAKJAL-GBXCKJPGSA-N 477.564 5.495 0 40 JKAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Nc1cc(Cl)ccc1N1CCCC1 13027432 LDSQJRQVVQKVTL-UHFFFAOYSA-N 482.968 5.156 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nnc(-c4cc5c(s4)CC[C@@H](C)C5)o3)[nH]c(=O)c2c1C 13116226 RHWIVZCFAYXVRI-BXKDBHETSA-N 458.634 5.691 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1 13117098 FWICLWAWWRSYQH-UHFFFAOYSA-N 480.520 5.196 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@]2(C#Cc2ccccc2)OC(C)=O)C1 13399823 GUVMUMWXSXVALS-AQTYVZLRSA-N 476.657 6.314 0 40 JKAB biogenic Cc1cc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C 13498837 OEAHCHYXZXZRCP-VWLOTQADSA-N 472.637 5.286 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13501125 XXLPMIJNBQNXGF-VWLOTQADSA-N 470.621 5.157 0 40 JKAB O=C(Nc1ccc(S[C@H]2CC(=O)N(c3c(Cl)cccc3Cl)C2=O)cc1)C1CCCCC1 13578945 WPGATPNHIBBZTG-IBGZPJMESA-N 477.413 5.936 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccc(OC)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609990 MHPSHBKHVKGLDF-UHFFFAOYSA-N 480.611 5.686 0 40 JKAB Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)c(Cl)c1 13616285 OMDOPFWCNBJSMI-PKTZIBPZSA-N 481.770 6.451 0 40 JKAB Cc1ccc(NC(=O)c2cc(C)n(C3CC3)c2C)cc1S(=O)(=O)Nc1ccccc1Cl 14129264 NSEALISNZROOOH-UHFFFAOYSA-N 457.983 5.455 0 40 JKAB CCC[C@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 14135548 MIDQCGLKQVMEQY-AWEZNQCLSA-N 477.841 5.143 0 40 JKAB CCOc1cc(C(=O)NC(=S)Nc2nc3c(C)cc(C)cc3s2)cc(OCC)c1OCC 14275663 WLZGAIKHSBOENV-UHFFFAOYSA-N 473.620 5.236 0 40 JKAB O=C(c1nc(Cl)c(Cl)c(Cl)c1Cl)N(C[C@H]1CCCO1)c1nc2ccccc2s1 14499217 GAJJQRBBFUXESQ-SECBINFHSA-N 477.200 6.131 0 40 JKAB O=C1C[C@@H](c2ccc(OC3CCCC3)cc2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1 15082343 QUMFBRXPBOIEDB-IBGZPJMESA-N 451.519 6.048 0 40 JKAB Cc1ccc(NC(=S)N=P(N2CCCCCC2)(N2CCCCCC2)C(C)(C)C)cc1Cl 15906311 XMMYCMFDPDHBCS-UHFFFAOYSA-N 483.106 7.927 0 40 JKAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1ccc(OCc2ccccc2)cc1 15981804 LEBKRIAIRQTDBI-UHFFFAOYSA-N 488.367 5.913 0 40 JKAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCC2CCCCC2)c1 16050469 KDWIDUMFCSEUSH-UHFFFAOYSA-N 484.662 6.261 0 40 JKAB O[C@H](CNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12)c1ccccc1 16477378 COXQDJVIZHLCDA-RUZDIDTESA-N 452.381 6.549 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 16736820 RXJPVAIAYQJMRZ-QFIPXVFZSA-N 465.864 5.045 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccc(Cl)cc2)cc1 16788920 HUDNQCKDBCTLOK-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB CC1CCN(C(=O)Cn2cc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccc32)CC1 17245895 ZYUSYLVZCSXMPE-UHFFFAOYSA-N 489.563 5.649 0 40 JKAB Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4CC[C@H](c5ccccc5)C[C@@H]4C3=O)c2)cc1C 17988805 KAEGWTLQBQGRIQ-MZBJOSPHSA-N 453.538 5.596 0 40 JKAB O=C(NCCSc1ccc(Br)cc1)c1oc2ccccc2c1CSc1ncn[nH]1 18075715 OCSDVZMSLYETBU-UHFFFAOYSA-N 489.420 5.128 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 20004810 MYTJUGBFDXVCME-DEOSSOPVSA-N 464.631 5.065 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1cccc(-c2ccc(CO)o2)c1 20150946 OLBILYXTQKCUET-FMIVXFBMSA-N 454.309 6.658 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccc(C)cc1 20460945 GPQWPCATYQTORG-LEAFIULHSA-N 458.627 5.693 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccccc3)C2)cc1 20491286 MKUCQXDKIATBCF-DNQXCXABSA-N 468.582 5.173 0 40 JKAB O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 21298664 SOINFKPHYZIDPV-UHFFFAOYSA-N 486.015 5.861 0 40 JKAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)ccc3o2)c1 21579579 IELLEZCFXBDPPI-UHFFFAOYSA-N 472.353 5.937 0 40 JKAB CSc1cccc(NC(=O)Cn2cc(-c3nc(-c4ccc(C)cc4)no3)c(=O)c3ccc(C)nc32)c1 21655304 DGHYGCSHJYYSIT-UHFFFAOYSA-N 497.580 5.091 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CCc1nnc(-c2ccccc2)o1 21930727 ONWMWRIEEFBUND-UHFFFAOYSA-N 463.541 5.181 0 40 JKAB C[C@@H](NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2 22073946 RYOAHTNASNMCJM-KRGUIMPISA-N 478.891 7.920 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Cl)c(OCc2ccccc2Cl)c(OCC)c1 22109871 HQTDMSDMIMXYPQ-UHFFFAOYSA-N 467.422 5.921 0 40 JKAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1 22708097 MIYQGUUYYDXPMS-UHFFFAOYSA-N 472.422 6.326 0 40 JKAB C[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 22835872 JDYWOWWLTASPOG-HXUWFJFHSA-N 471.630 5.195 0 40 JKAB O=C(N[C@@H]1CCSc2ccccc21)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23844726 ZADBEHYQXFNAGL-QGZVFWFLSA-N 455.933 5.324 0 40 JKAB O=P(O)(O)[C@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 27987244 ZZJOMEARMHMSDN-QHCPKHFHSA-N 453.866 5.159 0 40 JKAB COc1ccc([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1OC 30848674 XCQWRMRXUPINMV-HMILPKGGSA-N 490.625 5.012 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1C 30853951 OXEDUSSMBGASOA-MRXNPFEDSA-N 493.412 5.817 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)Cn2ccc3cc(Br)ccc32)ccc1Cl 32124859 QNWVRZYFSFPFLY-UHFFFAOYSA-N 463.759 5.653 0 40 JKAB O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)c1cc(Br)ccc1Cl 32126872 VYQKUBYUZOZHTP-UHFFFAOYSA-N 495.638 6.146 0 40 JKAB C=CCc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(OCC)c1OCc1ccccc1 33422418 TVCUMZSBOUQULK-HZHRSRAPSA-N 486.524 5.488 0 40 JKAB COc1ccccc1N(C(=O)c1ccc(O)cc1)[C@@H](C(=O)NC1CCCC1)c1ccc2ncccc2c1 35315993 OBHWQUCBFWLRGX-MUUNZHRXSA-N 495.579 5.396 0 40 JKAB COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)Nc4ccc(C(C)C)cc4)c3c2=O)cc1 35399673 HSIGFWOTRZTDGA-UHFFFAOYSA-N 480.568 5.170 0 40 JKAB O=c1c(C(c2c(O)[nH]c3ccccc3c2=O)c2cccc3ccccc23)c(O)[nH]c2ccccc12 39921216 ZMHOKECXCGKFFX-UHFFFAOYSA-N 460.489 5.114 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(C)c2C)cc1 44803126 XXODFYURFRYAGO-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CNCc3ccccc3)sc3c2CC[C@H](C)C3)cc1 57311654 FEGYTSUNBYXCEP-SFHVURJKSA-N 477.630 5.252 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)CC1 57316876 KQKMBIGRFWKPEF-JQIJEIRASA-N 457.574 5.293 0 40 JKAB COc1ccc(OC)c([C@H](C)N(C(=O)c2sc(-c3ccccc3)nc2C)c2cnn(C)c2)c1 58332130 DWIVVZHFQLETTI-KRWDZBQOSA-N 462.575 5.277 0 40 JKAB CCS(=O)(=O)c1ccccc1C(=O)Nc1nc(Cc2ccccc2)c(-c2ccccc2)s1 59254014 USFFXPHMYPDPEW-UHFFFAOYSA-N 462.596 5.447 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc4ccccc34)Oc3ccc(Cl)cc32)cc1 64986133 NNFRJPPLCQGDPC-VWLOTQADSA-N 492.984 5.397 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccsc1C(=O)Nc1ccc(Oc2ccccc2)cc1 67245087 DCPVRTPUHQDQBM-UHFFFAOYSA-N 482.558 5.757 0 40 JKAB O=C(COc1ccccc1F)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 96398740 ULKXRSJKCPLQCM-JZLRHHTDSA-N 476.498 6.306 0 40 JKAB O=C1C[C@H](Sc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)C(=O)N1c1cccc2ccccc12 100119878 GAKZNMRAPNOOPD-DEOSSOPVSA-N 495.991 6.528 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13C=C(C(C)C)[C@H](C[C@H]12)c1c(OC)ccc(OC)c13 100747862 RBBZVTLSFMUCIE-UQDFUGIPSA-N 452.635 6.421 0 40 JKAB biogenic Cc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)c(C)c1 102431545 CZEAANRSYBNTEZ-FXSPECFOSA-N 478.017 5.756 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1cc(=O)n(CCc2ccccc2)/c(=N/CCc2ccccc2)s1 102653549 ZBVHPFWQDYGVPI-OHYPFYFLSA-N 490.028 5.202 0 40 JKAB Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 102732865 JZQHUOCERVLIIQ-YPAWHYETSA-N 453.325 5.353 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2 103140815 ODMUXAJCIXCNCT-SILNSSARSA-N 488.543 6.257 0 40 JKAB COc1ccc(C(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(CCc2ccccc2)n1 103298886 PJSGHMRMTCQUDH-UHFFFAOYSA-N 458.514 5.184 0 40 JKAB BrC1(Br)[C@H]2C[C@]34CCC[C@]3(C[C@@H]21)C4(Br)Br 103908961 SHUNOWAARWMKLM-RBXMUDONSA-N 463.833 5.169 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Br)c1OCc1ccccc1F 107028274 LQDHQYCMEYJIAO-UHFFFAOYSA-N 499.207 7.485 0 40 JKAB CSc1cccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 198116881 VSFGMHPLJZZLJU-UHFFFAOYSA-N 475.035 5.200 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 215878353 NNUFAAZDEJQTJN-RTBURBONSA-N 483.033 5.231 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 222628575 XUCXODIIGYATKM-AREMUKBSSA-N 481.011 5.434 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N(C)Cc2ccc(Cl)cc2)cc1)S(C)(=O)=O 223200855 WSZUUUSWSYPISR-UHFFFAOYSA-N 471.022 5.195 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2C)cc1 223437456 PYDBFLWTWMZNEP-OAQYLSRUSA-N 450.604 5.521 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1C 223485907 GFTPKOVFKMPYIT-QHCPKHFHSA-N 478.658 5.686 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 223497108 GMFNWYLADHVULP-NRFANRHFSA-N 481.489 6.116 0 40 JKAB O=C(NCCOc1cccc2ccccc12)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 223549972 COFGMCHLAJJGMO-UHFFFAOYSA-N 480.973 5.103 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)ccc1Cl 223550080 AGFDTNXTQBHWRG-RPWUZVMVSA-N 460.006 5.402 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 223809435 GLQRQQRSNICITP-NRFANRHFSA-N 451.007 5.295 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 223936623 ULRJVTSLYYUWDT-MRXNPFEDSA-N 497.463 5.842 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 223979964 VMSIVHOYKLRAEI-HHHXNRCGSA-N 474.670 5.644 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 224197322 HSKJTGMGUGMIFX-SANMLTNESA-N 493.047 5.502 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccc(Cl)c(C)c1 224205774 AIZQXMDMFPSCAP-UHFFFAOYSA-N 478.745 6.390 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 224210607 LBQAWRLVAWDXIX-IZZNHLLZSA-N 453.615 5.424 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 224216850 MKJVZZJNDOFGNX-RPWUZVMVSA-N 480.420 7.134 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)c1 224251125 YCKGSOZFAGPQKZ-BJKOFHAPSA-N 489.984 6.179 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 224284489 ZNYHHYNYSXVWGE-HSZRJFAPSA-N 459.055 5.439 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1ccco1 224361129 XWWBCCQJDLJGMQ-SVBPBHIXSA-N 470.642 6.442 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 224423170 XRXBFCJVXATODB-VWLOTQADSA-N 481.011 5.576 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1ccc(C(C)(C)C)cc1 224521669 JTPUFTAVQBQKMA-UHFFFAOYSA-N 472.412 7.521 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 224763005 ZYPMTHNRXXEYGS-IBGZPJMESA-N 471.439 5.085 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 224801021 NUGPRMGEHPLARU-XMMPIXPASA-N 493.475 6.075 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)ccc1F 224908967 QMZNGDXSAXYBQS-GOTSBHOMSA-N 463.969 5.545 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)ccc1F 224913094 PPWNXLXWSHRFPT-DQEYMECFSA-N 477.992 6.928 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)ccc1Br 224924707 ZXMNSWIFSJUYPE-TZYHBYERSA-N 497.462 5.310 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 224931062 LWXVGWVTJVZTPY-AREMUKBSSA-N 478.633 5.224 0 40 JKAB O=C(Nc1c(F)cccc1F)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224942855 FRJFQEWYSYRJEF-UHFFFAOYSA-N 455.258 6.302 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cn2)cc1Cl 224951147 KRHLVCIKOPUFIP-DNQXCXABSA-N 476.005 5.415 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225006317 VTPAWPHJNTVLBZ-INIZCTEOSA-N 483.461 5.179 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c(Br)c1 225028644 VLXGQZIFEGPJQJ-PKTZIBPZSA-N 482.447 6.328 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 225037030 OKQYZTFMGHITLP-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 225190488 JUMWFYURUYFRGW-RUZDIDTESA-N 470.654 5.873 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 225248957 QNANGKDZPNBPKM-GJZGRUSLSA-N 487.880 6.071 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 225334871 NKENIAGZDHJFAK-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225355423 HFSOMYSYDZBJLD-OAQYLSRUSA-N 485.839 5.668 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 225510495 DEMLONFVIDPXAU-MHZLTWQESA-N 460.593 5.233 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225576739 GLFFEZUVADVTPQ-OFNKIYASSA-N 459.030 5.366 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 225631114 ICNHZBMTELONDH-UZLBHIALSA-N 451.394 5.094 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 225724587 LVPADTUSYILKFD-VGOFRKELSA-N 481.489 5.949 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC(C)(C)Cc3ccccc3)ccc2Cl)c1 225788006 DYOQEQURAIMTQU-UHFFFAOYSA-N 471.022 5.509 0 40 JKAB COc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225989509 STBCPDGBJZHHET-GOSISDBHSA-N 471.646 5.049 0 40 JKAB CC(C)n1cccc1CN1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 257235533 GYFQKZBEGNRGCL-UHFFFAOYSA-N 473.661 5.779 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(C(C)C)ccc2OCC(=O)O)C1 257303257 SGKFSQQLMIRFRN-JBRSBNLGSA-N 459.970 5.414 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3cccn4nccc34)CC2)cc1NCc1cccnc1 257335794 YLXOQYRSZHXXHB-JOCHJYFZSA-N 453.590 5.135 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)ccc1Br 260927750 ZXMNSWIFSJUYPE-SXSPYAJSSA-N 497.462 5.310 0 40 JKAB CCCc1s/c(=N\C(=O)c2cc(Cl)ccc2OC)n(CC)c1-c1ccc(Br)cc1 408559626 AHLFOIBPQFPKGJ-LVWGJNHUSA-N 493.854 6.355 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 408572504 ITASTFJOQPCEBP-NTCAYCPXSA-N 483.528 5.346 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)cc1 408639783 ZISVVFNGCAWBOJ-UHFFFAOYSA-N 477.567 5.579 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1cccc(Br)c1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408655623 LFJFLOQKGHAHRG-LMHXZZLNSA-N 499.191 5.547 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 408678716 UVADAGDTJQMLJQ-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cccc(C)c3)nc2-c2ccc(Br)cc2)cc1 408698834 PWWFXWPPOOAATK-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1 408736506 CAPHMFBEEMXMIG-HXUWFJFHSA-N 462.575 5.366 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)cc(Cl)c2O)C1=O)Nc1cccc(C(F)(F)F)c1 408876763 NMMRYRUNIJRSSA-RZNTYIFUSA-N 491.274 5.393 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)cc2Br)cc1 409065650 IMHUGHHPEVRJLK-LPYMAVHISA-N 495.348 5.569 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409168369 QUGQZWPCHKMXFX-IPWQMHKPSA-N 450.626 7.360 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1 409172182 CQRIKNQEIPOHQE-HNJSHPOXSA-N 451.570 6.194 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)c(Cl)c1Cl 409172762 IHGBGWNJDHWLOY-UHFFFAOYSA-N 466.430 6.343 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)c(C)c1 409180034 VNNBMLNGBWXFJA-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB O=C(OCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O 409181060 ZUQHOOVCWIYCMT-UHFFFAOYSA-N 476.315 6.304 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409240411 KPBLPRGWPAIUMD-LPYMAVHISA-N 480.923 5.550 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)c4ccc(Cl)cc4)C3=O)o2)cc1 409343996 JMQKSTMTRAWPRZ-WSDLNYQXSA-N 465.914 5.722 0 40 JKAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccc(Cl)c(Cl)c1 409350423 RVFVSTQESXKLRO-CSKARUKUSA-N 481.836 5.880 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c2ccccc21 409361539 SYGSKPWZSWUTNB-NDENLUEZSA-N 498.402 5.489 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Br)c3)ccc2C)c1 409380510 FWPJBOCMSLZVMZ-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB CCc1cccc2c(CN3CCC4(CCCCc5ccccc5OCCN(C)C4=O)CC3)c[nH]c12 643562086 AVWLCNVANZKAID-UHFFFAOYSA-N 473.661 5.576 0 40 JKAB COc1cccc(NC(=O)c2ccc3c(c2)CN(CC(C)C)CCCCCCCN3C(C)=O)c1 643575311 HNTPLTHQDLFXDY-UHFFFAOYSA-N 465.638 5.723 0 40 JKAB CC(C)Oc1cccc(OC(C)C)c1-c1cccc(P(C2CCCCC2)C2CCCCC2)c1 725239465 PRPPCJKAXDOSOU-UHFFFAOYSA-N 466.646 8.701 0 40 JKAB CC[C@H](C)[C@@H]1OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)CC(C)=C[C@H](C)[C@H](O)C(C)=C[C@H]1C 1772591935 VFPHWJWFSBZGGT-UADAUSNUSA-N 469.666 5.237 0 40 JKAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)CCC4CCCC4)CC3)C[C@@H]21 2037872793 SSBSVMRDTWRTGT-FDJWOJMMSA-N 469.622 5.359 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3ccc(F)cc3Cl)CCCC[C@H]12 2037980933 NLTSTPAGAWEMAX-JWQCQUIFSA-N 475.004 5.164 0 40 JKAB Cc1ccc(N(Cc2ccccc2OC(=O)c2ccccc2)C2=NS(=O)(=O)c3ccccc32)cc1 643369 IKJVGOZWXKWXQY-UHFFFAOYSA-N 482.561 5.370 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=O)c4cccc(I)c4)c3)nc2c1 725453 LZFMQVBFSSFDTF-UHFFFAOYSA-N 454.267 5.660 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)Nc2ccccc2C)c1C 870733 KPVLPIWPQHAVBW-UHFFFAOYSA-N 486.977 5.383 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1cccc2ccccc12 900191 YIOWMVQMYSUDQU-UHFFFAOYSA-N 451.555 5.272 0 40 JKAB O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc(-c2nc3ccccc3s2)c1 937502 KRGWVCGVDQGHPJ-UHFFFAOYSA-N 458.572 5.060 0 40 JKAB C[C@@H](O)c1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)c1 1213688 VBVSMZMCPRYGGR-LLSQANQASA-N 464.875 5.502 0 40 JKAB Cc1ccc(Cl)cc1N1CCN([C@@H](c2cccs2)c2nnnn2C2CCCCC2)CC1 1328334 CSELEZGQHNEVEI-QFIPXVFZSA-N 457.047 5.113 0 40 JKAB FC(F)(F)c1cnc2c(-c3cccs3)c(-c3nnc(S)n3-c3ccccc3)sc2c1 1392025 NPWRKVFXQHBZKG-UHFFFAOYSA-N 460.531 6.580 0 40 JKAB O=S(=O)(Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1)c1cccc2cccnc12 1431702 HZDGLZQUMSPHFX-UHFFFAOYSA-N 494.498 5.907 0 40 JKAB CCCCNC[C@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1 1568011 PFEXDDSOJKRCPF-QHCPKHFHSA-N 482.468 6.876 0 40 JKAB CCCOc1ccc(C(=O)Nc2cc(-c3nc4cc([C@H](C)CC)ccc4o3)ccc2Cl)cc1 1846163 PFCWUFHYTGDPOG-QGZVFWFLSA-N 462.977 7.703 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)Nc1ccccc1Cl 1915298 CAPRORPZEPUWSF-NTEUORMPSA-N 456.325 5.768 0 40 JKAB O=C(N[C@@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 2054604 MXTRSCQSNVPRDU-CQSZACIVSA-N 490.534 6.006 0 40 JKAB CCOC(=O)c1sc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c(C(=O)OCC)c1C 2087669 IPIZRXANCNLQBI-NRFANRHFSA-N 483.611 5.882 0 40 JKAB CCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)ccc1OCc1ccc(F)cc1 2177237 VAWSFWISSUOUGR-LJAQVGFWSA-N 482.555 6.883 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 2340324 UAADCHVYQDWRGE-UHFFFAOYSA-N 482.993 5.445 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2ccc(Br)cc2Cl)cc1 2348373 CVACVCYETVORKT-UHFFFAOYSA-N 485.765 5.567 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C(C)C)cc2)N2N=CNC2=N3)cc1 2380782 OGIGPJFCURKBCQ-KAYWLYCHSA-N 478.552 5.401 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1 2397466 HRIKRSLPNWNIMU-IBGZPJMESA-N 457.603 5.882 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2cccc(Cl)c2Cl)cc1 2437244 REZCKOMMUHKAEQ-UHFFFAOYSA-N 483.395 6.628 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc(C(C)(C)C)cc4)cc23)cc1 2586517 FGBFBIXZMUCFFL-UHFFFAOYSA-N 462.597 6.599 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1C 2693316 UJZDRQSQOHKIEW-UHFFFAOYSA-N 457.559 5.088 0 40 JKAB COc1ccc(OC)c(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccccc2)c1 2699174 JNPQSFTWPCPXKB-UHFFFAOYSA-N 494.594 5.155 0 40 JKAB Cc1c(Br)cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c(C)c1C 2703504 JSPSYNOJNDIVHC-UHFFFAOYSA-N 456.767 6.511 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)c2)C1 3023874 FAENCROAPBODNW-CHWSQXEVSA-N 492.922 5.417 0 40 JKAB O=C(Nc1ccc(CSc2cccc(C(F)(F)F)c2)cc1)c1cc(Cl)cc(Cl)c1 3117036 AAMRIEUTLHTCTF-UHFFFAOYSA-N 456.316 7.557 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(Nc3ccc(SC(F)F)cc3)s2)cc1OC 3284531 HYQYMTILQIXIJS-UHFFFAOYSA-N 484.575 5.344 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)Cn3cnc4ccccc4c3=O)cc2)cc1 3335601 WSDCIAQZIFUTPP-UHFFFAOYSA-N 499.567 5.058 0 40 JKAB Cc1ccc(Oc2ccccc2NC(=O)c2oc3ccccc3c2CSC2CCCCC2)cc1 3345909 BXNKBGPVCVPKMG-UHFFFAOYSA-N 471.622 8.352 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N(C)C2CCCCC2)n1-c1ccc(C)cc1 3408472 CGBMLWCPLYTQDL-UHFFFAOYSA-N 450.608 5.135 0 40 JKAB CCOC(=O)c1sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(C(=O)OCC)c1C 3961140 YFKNXJOREDYMAI-UHFFFAOYSA-N 488.389 5.514 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(=O)O[C@H]2C[C@@]3(C(C)C)CC[C@]2(C)O3)cc1 4110262 YXOIJWVOPLUIGT-ZKMPZPQNSA-N 457.592 5.059 0 40 JKAB COc1ccc(N[C@H]2Oc3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2C)OCO4)cc1 5741770 MQCLPRQZBLMVHK-BMXCLTIZSA-N 479.529 5.048 0 40 JKAB O=C1O[C@](c2ccccc2)(c2ccc(Cl)cc2)C[C@H]1/C=C(\c1ccccc1)c1ccc(Cl)cc1 5758873 VDUSSYSWTYXXAX-JMNDHLEDSA-N 485.410 7.932 0 40 JKAB CN(C)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2)N2NC=NC2=N3)cc1 6135993 KQVNSCKZIQYGDT-DQEYMECFSA-N 455.949 5.210 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 6280518 UZSXCWZPPNQJRG-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB Cc1cc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccccc2)ccc1Cl 6443293 AQBVVLRMSVRQPB-UHFFFAOYSA-N 493.032 6.156 0 40 JKAB COc1ccc(NC(=O)c2sc3nc4c(c(-c5ccc(Cl)cc5)c3c2N)CCCC4)cc1 8385968 KSXGDLYLBNQHPR-UHFFFAOYSA-N 463.990 6.339 0 40 JKAB COc1cc(/C=C2\SC(=N)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc(F)cc1 8426124 SCBPABNUFCNGQU-HRNMDNLESA-N 478.501 5.198 0 40 JKAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)Nc1cccc2ccccc12 8446334 WIQUZWKODUJVFN-UHFFFAOYSA-N 497.599 5.962 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)c1 8586696 JMOVROMHQHHYAZ-UHFFFAOYSA-N 456.567 5.643 0 40 JKAB aggregator CCCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N(CC)CC)cc21 8596558 RSCORNZXGOZJOP-UHFFFAOYSA-N 458.599 5.237 0 40 JKAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1 8831447 BMGTYWNPMXEDFE-UHFFFAOYSA-N 473.554 5.599 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1 8832658 DABUTSPFBFSBEY-UHFFFAOYSA-N 454.368 5.103 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Br)c4)ccc3o2)c1 8835430 OMCPAZRZBHVXDE-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)no1 8884339 BWZLOXJFMKXSOW-UHFFFAOYSA-N 458.568 6.199 0 40 JKAB CC(C)Sc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)n1 8917184 YXBOSFCPLATIPU-UHFFFAOYSA-N 469.925 5.999 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@]2(c2ccccc2)C(=O)N1c1ccc(Cl)cc1 9076126 NGKKCMHSBRWVPL-GEBXHLAXSA-N 480.951 5.713 0 40 JKAB CCCNC(=O)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2 9209658 QFCLGIVJGNWYAB-UHFFFAOYSA-N 480.439 7.166 0 40 JKAB Clc1ccc2c(c1)C1=C([C@@H](c3ccc(Cl)c(Cl)c3)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 9293261 HMFSWPSVGQDBLL-FGZHOGPDSA-N 482.758 5.846 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@@H]1c1cccc(Cl)c1 9347662 IZVUAIBYWZDCTF-JWQCQUIFSA-N 487.028 6.830 0 40 JKAB CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCc1ccc(F)cc1 9390944 BRZGPRWEWRTVSX-UHFFFAOYSA-N 456.631 5.342 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2cn(Cc3ccc(Br)cc3)c3ccccc23)c1 9391723 XDRRFNXKGOHUFM-UHFFFAOYSA-N 479.443 6.800 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc(Nc3cccc(C)c3)s2)c1 9469291 NNYUAOSDJCTGRX-IBGZPJMESA-N 470.620 5.063 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)n2nc(SC)nc2N3)cc1 9497291 XYLYHDSZAVJDGW-YADHBBJMSA-N 460.584 5.630 0 40 JKAB Cc1cc(C)nc(SCc2ccccc2C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)n1 9514134 TYGXMFIXFOXVPP-UHFFFAOYSA-N 490.610 5.533 0 40 JKAB CCOc1ccccc1-c1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)o1 9534843 BSUPGTLHUIGECA-QGZVFWFLSA-N 496.639 5.728 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc(NCc3ccccc3)s2)c2ccccc2)c1 9591176 PZXJUTPLDYHUTE-QFIPXVFZSA-N 474.611 5.825 0 40 JKAB Cc1oc2cc(O[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2c(=O)c1-c1ccccc1 9608931 UFXZPCKXMMNAQL-FQEVSTJZSA-N 484.552 5.011 0 40 JKAB CCC(=O)N(c1nnc(S[C@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)s1)C1CC1 9671648 RDRGUKOYVXRCTO-NRFANRHFSA-N 466.632 5.532 0 40 JKAB COc1cc(OC)c(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1Cl 9858090 QBVCCLGXGYGOLA-UHFFFAOYSA-N 498.992 5.462 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3n2)cc1 9892193 ANDHEGJACDASNS-UHFFFAOYSA-N 471.649 6.120 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(-c3ccccc3F)n2C2CC2)c2ccccc2)c1 9908983 RORXGQDJUOXZME-DEOSSOPVSA-N 472.589 6.508 0 40 JKAB Cc1csc2nc(-c3cccc(NC(=O)c4ccccc4I)c3)cn12 10250779 FNMICPFLTOLJNY-UHFFFAOYSA-N 459.312 5.228 0 40 JKAB O=C(Nc1ccccc1C(=O)NCCCn1ccnc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 10313259 DFMLENFFZMYQCB-UHFFFAOYSA-N 483.355 5.522 0 40 JKAB CCCCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 12193019 LDAKUXYTFVHLBP-XNMGPUDCSA-N 491.429 7.260 0 40 JKAB CSc1cccc(NC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)c1 12414534 CTNGKIJNKOAXBW-UHFFFAOYSA-N 453.926 5.217 0 40 JKAB Cn1c2cn(-c3ccc(Cl)c(Cl)c3)c(-c3ccc(Cl)cc3)c2c(=O)n1-c1ccccc1 12428163 DLCSFPIPPIOMSF-UHFFFAOYSA-N 468.771 6.747 0 40 JKAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCCc5ccccc5)ncnc4c23)CO1 12436957 JTCKLLJGGXDWBG-UHFFFAOYSA-N 492.670 5.262 0 40 JKAB CN(C)c1oc(C(c2ccccc2)c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1 12652905 HYOZORTZMQWDGE-UHFFFAOYSA-N 452.963 5.407 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)o1 12783832 KXFPFTCASHWJED-QGZVFWFLSA-N 487.572 5.941 0 40 JKAB CCOc1ccc([C@@H]2CN3C(=O)c4c(ccc(OC)c4OC)[C@H]3c3[nH]c4ccccc4c32)cc1OC 12881699 APDXECHAEWISLU-PPHZAIPVSA-N 484.552 5.283 0 40 JKAB biogenic CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1ccc(CN2CCCC2=O)cc1 12907134 LJOSOLCELSVGLZ-UHFFFAOYSA-N 499.014 5.587 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1 13072123 VGEWILLVIXHVSO-IBGZPJMESA-N 486.593 5.944 0 40 JKAB c1ccc(-c2cc3c(Sc4nnc(-c5cccs5)n4C[C@@H]4CCCO4)ncnc3s2)cc1 13109512 UXUHEYXZFBHIRY-INIZCTEOSA-N 477.640 6.009 0 40 JKAB COCCn1c(SCC(=O)c2cc(C)n(Cc3ccccc3Cl)c2C)nc2ccccc2c1=O 13129472 RNUCUSJKUAHWJU-UHFFFAOYSA-N 496.032 5.138 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1Cc1ccccc1 13130971 QPFRAIHQANXLKH-UHFFFAOYSA-N 464.521 5.188 0 40 JKAB CC(C)(C)c1ccc(OCCSc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1 13146025 KMNMPPTYXQQMQI-UHFFFAOYSA-N 497.730 5.871 0 40 JKAB CCOc1cccc(NCc2cc3c(-c4ccc(F)cc4)nn(-c4ccccc4)c3[nH]c2=O)c1 13564729 MKJXLXLORQUXLO-UHFFFAOYSA-N 454.505 5.531 0 40 JKAB O=C1C[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)c2c(nc(-c3ccccc3)[nH]c2=O)N1 13593593 ZESZGXSIBFHVPY-OAQYLSRUSA-N 457.917 5.143 0 40 JKAB CC1(C)C[C@@]2(CCO1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc4ccccc4c3)=NN12 13598072 QPXBBZUNFSLJAX-ZEQKJWHPSA-N 477.402 6.431 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccc(OC)c4)=NN23)cc1 13759596 JYJOVWQAMGCFBP-VWNXMTODSA-N 465.347 5.709 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 13880433 OERRAJXXEWZLAC-UHFFFAOYSA-N 467.447 5.769 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)c1 14270882 TVGLXWLHVRWAPX-UHFFFAOYSA-N 459.527 5.010 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1Br 14272067 QSUYVDGPWHMWEN-UHFFFAOYSA-N 467.388 6.685 0 40 JKAB O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc(OCc2ccccc2)cc1 14277761 BQVMGOOZAIKICB-UHFFFAOYSA-N 489.358 7.633 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc2nc(/C(Cl)=C/c3ccc(SC)cc3)[nH]c2c1 14357020 XWSJYXOSUWRIMI-AQTBWJFISA-N 486.018 5.831 0 40 JKAB O=C(CCCSc1nc2ccccc2s1)NCCOc1ccc(C2CCCCC2)cc1 16545455 CSDWSTYZJQPBQI-UHFFFAOYSA-N 454.661 6.412 0 40 JKAB Cc1cccc(-n2c(C)nnc2SCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1 16565960 IPYFZFNRIVGWEP-UHFFFAOYSA-N 457.534 5.015 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCCOc3c(C)cccc3C)CC2=O)c1 16776829 MWTCPXYOCRMHCT-QFIPXVFZSA-N 499.611 5.660 0 40 JKAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 17356593 HXXCMCOECIEQJE-UHFFFAOYSA-N 487.003 5.256 0 40 JKAB CC1=C(C(=O)OC(C)(C)C)C(c2ccc(-c3ccccc3)cc2)C(C(=O)OC(C)(C)C)=C(C)N1 19594060 QNMNFVDELSLOGT-UHFFFAOYSA-N 461.602 6.272 0 40 JKAB CCC[C@H](C)NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 19856084 CFTLPYTVJAEVPI-FQEVSTJZSA-N 466.603 5.009 0 40 JKAB Cc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1N1CCCC1=O 19933985 NGLSHFYQKPMDRF-UHFFFAOYSA-N 456.951 5.368 0 40 JKAB O=C(Sc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccc2ccccc2c1)c1ccccc1 19958661 GSBMPEIDXDHDQD-UHFFFAOYSA-N 470.575 5.995 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C)c(C)c1 20004513 ZMCPHDVAUMPWIH-QHCPKHFHSA-N 471.022 5.102 0 40 JKAB Cc1ccc(-n2nc(C)c([C@H]3Nc4nc5ccccc5cc4C(=O)N3c3ccccc3)c2O)cc1 20394266 QOFGFJFAZXUVIO-SANMLTNESA-N 461.525 5.514 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)/C(=C/c3ccccc3Cl)c3ccccc3)c2)cc1 20456587 JQLNTSOTGZAXJM-SGWCAAJKSA-N 494.034 8.048 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 20461450 ISGQHZCTEJOJLW-MHZLTWQESA-N 488.609 6.054 0 40 JKAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21 20765731 GVXGZYODIMSZSI-UHFFFAOYSA-N 484.577 5.873 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccc(-c2ccccc2)cc1 21305758 CANFXCHTOBXQPD-UHFFFAOYSA-N 497.403 6.714 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 21762857 PJIKIJWVCUEEFO-UHFFFAOYSA-N 491.554 5.746 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)Nc2cccc3ccccc23)cc1 22232126 YXTCILSLZYDDIF-UHFFFAOYSA-N 495.000 5.477 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccc(Cl)cc2C)cc1 22277505 UEJICPGOGMRDBS-UHFFFAOYSA-N 479.001 5.944 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)COc1ccc2ccccc2c1Br)c1ccccc1 22524965 ZDFSQRRCRZXXFS-SANMLTNESA-N 460.371 6.195 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)Cc2ccc(Cl)cc2)cc1 22713151 SFPWDWZWULHCRM-UHFFFAOYSA-N 476.787 6.599 0 40 JKAB CN(c1ccc(Oc2nc(-c3ccncc3)nc3ccccc23)cc1)S(=O)(=O)c1ccc(F)cc1 24040800 WYWHBBPZUVIWBI-UHFFFAOYSA-N 486.528 5.448 0 40 JKAB Cc1ccc(-c2ccc(OC[C@@H](O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C)c2)cc1 25336230 VKFPZHOPUOZEDK-SANMLTNESA-N 484.562 5.551 0 40 JKAB COc1ccc(OC)c(NC(=O)C2=C(C)N(c3cccc(C)c3)C(=S)N[C@H]2c2cccs2)c1 28916988 NAUATKWBRKESLH-QHCPKHFHSA-N 479.627 5.422 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCc4ccc(Cl)cc4Cl)c(C)c3cc12 30819172 SOQDQIRUBMZFGP-UHFFFAOYSA-N 472.368 6.063 0 40 JKAB O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(-c2ccc(Br)cc2)o1 32126650 VTSQAEGJVHXJEA-UHFFFAOYSA-N 468.159 6.878 0 40 JKAB CC[C@H](CNC(=O)[C@@H](C)Sc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccccc1 32736438 GEUPCTTWVDVREU-IFMALSPDSA-N 471.630 5.179 0 40 JKAB COc1cc(C(=O)NCC2(N(C)C)CCCCC2)cc(Br)c1OCc1ccccc1 32960787 NDVJKNUJHPCRFX-UHFFFAOYSA-N 475.427 5.031 0 40 JKAB CCc1ccccc1NC(=O)CSc1cc(C)c2cc(S(=O)(=O)N3CCCCC3)ccc2n1 33087663 IOXHRQGJLKKSHL-UHFFFAOYSA-N 483.659 5.011 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nc2c(-c3ccccc3)cn(C)c2c(=O)n1CCC(C)C 33114530 JDOZIQFDZODHOY-UHFFFAOYSA-N 492.620 5.626 0 40 JKAB CC(C)CCn1c(SCc2ccc(Cl)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114606 XTJNBAOREVJGNP-UHFFFAOYSA-N 452.023 6.394 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(C)cc3C)C(=S)N=C2O)cc1OC 33562149 LFUGMTUAQOCNKI-ADFUCPMPSA-N 472.994 5.814 0 40 JKAB O=C(COc1ccc(CNc2cccc(Cl)c2)cc1Br)Nc1ccc(F)cc1 33698102 SEBIVQFFTXGGHF-UHFFFAOYSA-N 463.734 5.871 0 40 JKAB CCCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 34310993 LXBBQBGIZITSJH-WRBWEIJPSA-N 463.549 5.387 0 40 JKAB CCOc1cc(C=O)cc(I)c1OCc1c(Cl)cccc1Cl 35657441 ITGSUMWDXGVEMF-UHFFFAOYSA-N 451.087 5.388 0 40 JKAB CC(C)(C)c1ccc([C@@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCCC2)cc1 35671566 KZJYYBDNJFZZAB-GOSISDBHSA-N 482.675 5.027 0 40 JKAB CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 40897880 RQBNSDSKUAGBOI-VVGBCXFDSA-N 460.743 6.741 0 40 JKAB biogenic O=C(Nc1ccc(Br)cc1)N(Cc1nnc2n1CCCCC2)c1ccc(Cl)cc1 41104795 PWDOETHMCBXFIU-UHFFFAOYSA-N 474.790 5.659 0 40 JKAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(Sc3ccc(C(C)C)cc3)cc2)c1 58193840 JDOOATSLNVPQOC-UHFFFAOYSA-N 474.655 6.829 0 40 JKAB CC(C)[C@@H](NC(=O)/C=C/c1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1)C(=O)O 62715280 HCFZMLLFGDQIPE-IYJBSMEOSA-N 488.422 5.564 0 40 JKAB COc1ccc(Cl)cc1NC(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 67207941 ZOASIKLILKAPQK-UHFFFAOYSA-N 492.841 5.404 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)ccc2C)cc1 67216859 VDHMJAAIUHOWST-UHFFFAOYSA-N 465.600 5.194 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 67689428 RSSWUYIXNSBVBI-UHFFFAOYSA-N 484.408 5.791 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3cc(F)ccc3Cl)nc3ccsc3c2=O)c1 67689970 FCEDLNBKIXSOEW-UHFFFAOYSA-N 489.981 5.038 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 69738651 NWFYIHCDLUBPLK-UHFFFAOYSA-N 461.779 5.761 0 40 JKAB O=C(C1CCC1)N1CCC(O)(Cn2nc(-c3cccnc3)c3cc(Nc4ccc(F)cc4)ccc32)CC1 72397247 XAUSUPGLGVRRLP-UHFFFAOYSA-N 499.590 5.135 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCCN1Cc1nc2cc(C(F)(F)F)ccc2o1 89662079 KZIRRLBFCRHIIN-ROUUACIJSA-N 453.505 5.601 0 40 JKAB O=C(O)CCCC(=O)N1N=C(c2cn(-c3ccccc3)nc2-c2ccccc2)C[C@H]1c1cccs1 95532137 DMCGYMMVFUOIRG-QHCPKHFHSA-N 484.581 5.533 0 40 JKAB O=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)Nc1cc(Cl)c(Cl)cc1Cl 98050268 SODODBONMCUTDC-UHFFFAOYSA-N 497.376 6.451 0 40 JKAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102749786 PCHRNFDRVIKOHO-YPAWHYETSA-N 453.325 5.353 0 40 JKAB COc1c(Cl)cc(Cl)cc1[C@H]1C2=C(O)CC(C)(C)CC2=Nc2ccccc2N1C(=O)C(C)C 102880960 KYEAEKQVGDCJTJ-QHCPKHFHSA-N 487.427 7.451 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@]1(C)CCC(=O)O1 118921841 RVZSDYIRDJLCRT-YPYRPDTMSA-N 476.657 6.887 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OCCOC(N)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118934674 MUPXDISUYDKZGA-HHECOVNTSA-N 475.758 7.588 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)c(Br)c(C)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 222735707 QUIHULNEMFMBPL-IBGZPJMESA-N 489.454 5.085 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222850684 HBRIRSYBAPDIBV-SFHVURJKSA-N 471.384 5.106 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1 223301052 OXTRMRLUKQQGSL-JOCHJYFZSA-N 489.454 5.167 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)c(Cl)c2)cc1 223463138 JQDXNDJLLQQCRY-LJQANCHMSA-N 471.022 5.865 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 223486563 OXEDYXOLEYZUPQ-QFIPXVFZSA-N 463.449 5.875 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 223540572 NGNZZHBMDPFYHE-IBVKSMDESA-N 481.011 5.576 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 223767245 SYKIBOLGXMXQJV-INIZCTEOSA-N 453.435 5.419 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@@H](C)C(=O)NC2CCCC2)cc1 223813935 AERARJWZCHCXTG-NRFANRHFSA-N 450.623 5.147 0 40 JKAB Cc1c(Br)cnc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)c1Cl 224001656 UDOGAJLXQQNOGC-UHFFFAOYSA-N 487.294 6.648 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1OCC 224236081 XFZSQXWBPCEQHS-FQEVSTJZSA-N 489.056 5.260 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1cc(C)cc(C)c1C 224281592 NYYCPXFRZYGEHK-UHFFFAOYSA-N 479.020 5.815 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224450940 WQLBDNVPUIQPOH-QGZVFWFLSA-N 497.488 5.425 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224551007 VZEBVMRLKYGJEB-SXOMAYOGSA-N 468.626 5.983 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224631072 HAYYSDCGHSSEBL-MUUNZHRXSA-N 486.656 5.491 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 224807692 UEFOCFRFBRQDME-NRFANRHFSA-N 485.839 5.605 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)Nc1ccccc1Br 224876437 DQNNHBAQSUBLLN-UHFFFAOYSA-N 450.130 5.438 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 225143459 LGANWKMUBNSXSD-IBGZPJMESA-N 491.459 5.855 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCO2 225185875 MJHRRHCHWLHZKO-QHCPKHFHSA-N 485.024 5.258 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 225248765 MXEPWNWSXFSLAS-SJORKVTESA-N 467.462 5.726 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 225284105 NMDNADBQGFPMLI-IRXDYDNUSA-N 467.462 5.726 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 225307197 PMCMVBDCTMVCEF-OALUTQOASA-N 477.476 6.381 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225314622 WBQUNZPLTRYOJR-OALUTQOASA-N 495.516 6.175 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 225361432 WFTCHOQVVRZVHW-LJAQVGFWSA-N 486.656 5.710 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 225370450 GWPBJYPLQYKIRH-NDEPHWFRSA-N 456.630 5.402 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(Cl)cc1 225523878 RXYBJUHPFMHEGU-DEOSSOPVSA-N 467.034 5.127 0 40 JKAB CCC1(CC)C[C@H](NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c2ccccc2O1 225573631 UMRMKGGEDHEHRJ-QHCPKHFHSA-N 459.005 5.890 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 225587921 LDGVLSCZBHIIAK-JTSKRJEESA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 225639104 MBSSXJBGRLALMX-WMZHIEFXSA-N 461.071 5.604 0 40 JKAB COc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NC(C)C)c1 225662142 HGKDXJYJCFUBGM-JOCHJYFZSA-N 458.602 5.159 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 225684837 YOUIQHVMEJKJSB-WZONZLPQSA-N 479.448 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1OC 225696477 LLLHCZSYBAHQFM-JXFKEZNVSA-N 481.420 5.103 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 225696676 ALZVAZCDFYQSHX-IERDGZPVSA-N 467.462 5.808 0 40 JKAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2Br)C1)N1CCCCC1 257272160 NBHBQPAHOQTSND-SANMLTNESA-N 499.449 5.153 0 40 JKAB Cc1ccc(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(OCc2ccc(Cl)cc2)c1 257275481 NPOXVOGJRVPQOE-UHFFFAOYSA-N 472.006 5.644 0 40 JKAB COCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(Cl)c3c(c2)OCCCO3)C1 257295438 QYGXZUGCMKWMQJ-FBLLAGFSSA-N 477.960 5.145 0 40 JKAB Cc1cccc(Cc2cncc([C@@H]3CCCN3Cc3ccc(-c4ccc(C(=O)O)c(O)c4)o3)n2)c1 257337275 YSCUNIJVEVOQJE-VWLOTQADSA-N 469.541 5.377 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 408554970 VZWOHJGMMBRFPU-UHFFFAOYSA-N 463.386 5.186 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(C)C)cc3)cc2)cc1Cl 408586084 ADCIVYTWMZVSQQ-UHFFFAOYSA-N 472.994 5.590 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)N1CCCCCC1 408593388 MOZUSKUMDIJMJG-UHFFFAOYSA-N 475.920 5.568 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 408597168 XVOBXODMBIQESY-UHFFFAOYSA-N 487.412 6.068 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408972523 DGWZXYNNEOGUPY-RUZDIDTESA-N 450.991 5.717 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCc2ccc(Cl)cc2Cl)=N1 408994399 ZLSSHFNHXDJFSU-HSZRJFAPSA-N 482.436 6.840 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)cc1 409105482 HWZNHNDEWHCFKY-UHFFFAOYSA-N 466.969 6.020 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1 409105813 KTJHFNHXUVUMBB-UHFFFAOYSA-N 463.006 5.805 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Cl)cc(Cl)c1OCc1ccc(Br)cc1 409120689 RVCOQDNVOSUOBR-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2cc(C)cc(C)c2)cc1 409121005 VDBYSRGCLWLFKJ-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCCC3)c3c(CC)cccc23)C1=O 409132101 OQSOADRKXIFARF-JWGURIENSA-N 467.635 5.443 0 40 JKAB O=C1S[C@@H](Cc2ccccc2OCc2ccccc2Cl)C(=O)N1Cc1ccc(Cl)cc1 409162189 SSZPVZIRXJBKFJ-QFIPXVFZSA-N 472.393 6.379 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 409177196 DECMAMLPWROZKT-MHZLTWQESA-N 476.667 5.334 0 40 JKAB Fc1ccc(COc2ccc(CNc3ccc(Cl)c(Cl)c3)cc2Br)cc1 409205966 KYMVNQVWDBKQGI-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(ccn4Cc4cccc(F)c4)c3)C2=O)cc1 409245552 VTEQWJSUJMXBKZ-MFKUBSTISA-N 499.567 5.812 0 40 JKAB Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NC(=O)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 519098244 VHZDKNAGFFDTKI-CCLHPLFOSA-N 497.595 5.204 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCC4(O)CCCCC4)cc3)C2)c1 585272403 KNZRXRJDLMMQJM-HHHXNRCGSA-N 474.041 5.128 0 40 JKAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3ccc(OCCCn4ccc(C)n4)cc3)CC2)c1 585272473 JAJVPMAHCUCJSF-UHFFFAOYSA-N 484.040 5.028 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CCCCOC[C@@H]4CCCN4C(=O)c4ccccc4OC3)CC2)cc1 643564768 FECYMERQJSKFBD-VWLOTQADSA-N 490.644 5.102 0 40 JKAB CC(C)CCN1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)c1cc(CC(C)C)no1)C2 643567753 USFRWLUMNMKCDO-RPWUZVMVSA-N 452.643 5.210 0 40 JKAB O=C1[C@H](Cc2ccccc2)CN=C(N2CCC(Cc3ccccc3)CC2)N1Cc1ccccc1 1615056837 BBLPNOFSDGXPIJ-MUUNZHRXSA-N 451.614 5.198 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(C)cc3)cc12 651717 GXTIXOWLFUECLG-UHFFFAOYSA-N 497.956 5.525 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Br)n2-c2ccccc2)cc1 863274 VTIBWHXACOIRIW-UHFFFAOYSA-N 495.402 5.436 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3c(C)cccc3C)n2)cc1 920512 HVUQJDLXMVWURN-UHFFFAOYSA-N 461.509 5.909 0 40 JKAB Cc1cccc(C(=O)N2CCc3cc(-c4csc(NC(=O)c5ccc6ccccc6c5)n4)ccc32)c1 1238194 TXYMYKZYZAUNHP-UHFFFAOYSA-N 489.600 6.727 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1 1331735 DXSLQBUOHRYXCF-NDEPHWFRSA-N 486.612 5.825 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3)c2)nnc1-c1cccs1 1342499 YIMNNDHIGGXVBP-UHFFFAOYSA-N 498.033 5.663 0 40 JKAB Cc1sc(NC(=O)c2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)CC(C)(C)C 1355518 ZUPWXGBYZNHUBC-UHFFFAOYSA-N 477.586 5.425 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc(Br)c1O 1416486 ZSDPFTTYGAURJH-VIZOYTHASA-N 472.719 5.192 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(c2cccc(C(F)(F)F)c2)CO4)cc1 2124746 ANBRQYUQDDBCPM-UHFFFAOYSA-N 467.443 6.152 0 40 JKAB biogenic CCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)ccc1OCc1ccc(F)cc1 2177233 TUNTUDYJZJWAOV-NDEPHWFRSA-N 468.528 6.575 0 40 JKAB Cc1nc2sc3c(SCC(=O)Nc4ccccc4Cl)ncnc3c2c2c1COC(C)(C)C2 2255106 ZUXWCSSLSYWCLH-UHFFFAOYSA-N 485.034 5.783 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)cc4)n12)CC(C)(C)OC3 2264634 JVYPNLRKJQCLFT-UHFFFAOYSA-N 491.107 6.638 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2cc(C(C)C)ccc2C)cc1 2336716 SQUJOQLHXZFIRM-UHFFFAOYSA-N 456.586 6.363 0 40 JKAB CC[C@@H](C)COC(=O)c1c(N)n(-c2cccc(Br)c2)c2nc3ccccc3nc12 2372343 LEJBNQOOPGGSKW-CYBMUJFWSA-N 453.340 5.121 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4ccccc4)nc(SCC(=O)c4ccccc4)c23)CO1 2382345 SQRODQJVKUUBBG-UHFFFAOYSA-N 492.691 6.810 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)s1 2401645 RRNWNENYYWGNQE-JOCHJYFZSA-N 494.016 6.370 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2ccc(Cl)cc2)cc1 2445480 BJBLAMXXHBPUDD-UHFFFAOYSA-N 478.961 5.325 0 40 JKAB CC(C)(SCCc1ccncc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2583259 HGHPMXLJJCFZBU-XMMPIXPASA-N 476.598 5.128 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)c1 2594775 LZILNCBALGWOMC-UHFFFAOYSA-N 491.638 6.283 0 40 JKAB C[C@H](SCCOc1ccc(Br)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 2655095 BSMWRBFHZOCRRH-AWEZNQCLSA-N 487.444 6.287 0 40 JKAB CCc1c(C)sc2ncn3nc(COc4ccc5cc(Br)ccc5c4)nc3c12 2808924 YWYDFHQCHAOWKN-UHFFFAOYSA-N 453.365 5.705 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccsc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1 2925165 VSFYLIINZWGTMP-UHFFFAOYSA-N 464.612 5.825 0 40 JKAB CC[C@@H](Sc1nc(Nc2ccc(F)cc2)c2ccccc2n1)C(=O)Nc1ccc2c(c1)OCO2 2948862 MKBLMSNUFSNXME-JOCHJYFZSA-N 476.533 5.751 0 40 JKAB O=C(Nc1ccc(SC(F)F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3183208 NNPRZJYXZFGJQQ-UHFFFAOYSA-N 455.917 6.760 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)Nc3ccc(N4CCCCC4)cc3)ccc12 3227575 QZRNBVKWXFPVIR-UHFFFAOYSA-N 496.607 6.008 0 40 JKAB O=C(NCc1ccncc1)c1sc2c(c(-c3ccc(Cl)cc3)nn2-c2ccccc2)c1Cl 3227751 YEMCSBYWCBYZJO-UHFFFAOYSA-N 479.392 6.386 0 40 JKAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 3295071 DXSYDTLWFUWBBK-UHFFFAOYSA-N 492.819 5.427 0 40 JKAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 3428257 DIYKTRDSNSTKKN-UHFFFAOYSA-N 490.584 6.726 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 3627999 RAROHADCBKFJHA-UHFFFAOYSA-N 476.376 6.694 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656154 IVTVPNLCGPMOJL-RUZDIDTESA-N 487.483 5.195 0 40 JKAB Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1 5722186 FQWLMRXWKZGLFI-PAKBJIOWSA-N 454.478 5.651 0 40 JKAB biogenic,in-vitro Cc1cccc(O[C@@H](C)C(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)c1C 8439981 WBGBMEYFZXCTNH-ZDUSSCGKSA-N 468.431 6.160 0 40 JKAB O=C(C(c1ccccc1)=c1sc(=C(C(=O)c2ccccc2)c2ccccc2)s1)c1ccccc1 8452930 ZMLRFVBKPIOJKY-UHFFFAOYSA-N 476.622 5.973 0 40 JKAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2cccs2)cc1 8591820 AJWQNEZLSJREFF-NRFANRHFSA-N 483.977 5.166 0 40 JKAB COc1ccccc1C1=NN(C(=O)c2onc(-c3ccccc3Cl)c2C)[C@H](c2ccco2)C1 8734907 HQZOUFODGOHJLV-FQEVSTJZSA-N 461.905 5.897 0 40 JKAB CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCCC3=CCCCC3)c(=O)cc21 8740162 ITMLPOYRIXADCV-QFIPXVFZSA-N 464.606 5.249 0 40 JKAB biogenic CC(C)[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl 8741455 RPZKIXBHQFTZEM-QHCPKHFHSA-N 452.385 6.519 0 40 JKAB COc1ccc(CCNC(=O)Cc2c(C)c3cc4c(C(C)(C)C)coc4cc3oc2=O)cc1OC 8751972 HFYIZWRXZJABHE-UHFFFAOYSA-N 477.557 5.064 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccc(Cl)cc3)CC2=O)cc1 8752385 HYTDJYGYJHIWCX-HXUWFJFHSA-N 490.003 6.078 0 40 JKAB CC(C)N(C(=O)Cn1c([C@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21)c1ccccc1 8754888 RWHAOJVMDXUNJM-FQEVSTJZSA-N 487.003 5.652 0 40 JKAB CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c(C)c1 8835521 MLDSAOXWYATFPS-UHFFFAOYSA-N 476.429 6.535 0 40 JKAB Cc1cc(NC(=O)c2cccc(OCc3ccccc3)c2)ccc1NC(=O)c1cc2ccccc2o1 8900943 FDFCQKGDQCSKIV-UHFFFAOYSA-N 476.532 6.825 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)c3c(C)n(C)c4ccccc34)ccc12 8964886 QSVVJMZJODITNB-UHFFFAOYSA-N 451.522 5.754 0 40 JKAB biogenic Cc1nc(Cc2nnc(SCC(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)o2)cs1 9056833 ZSPOXJBPOGLVRX-UHFFFAOYSA-N 498.442 5.586 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1CCN(Cc2ccccc2Cl)CC1 9063244 TVFKUZJQQBJQDW-UHFFFAOYSA-N 455.385 6.636 0 40 JKAB Cc1cc(O)c(-c2n[nH]c3c2[C@@H](c2ccc(Cl)c(Cl)c2)N(Cc2cccnc2)C3=O)cc1Cl 9124273 ZLWHIPJSPSPVKJ-HSZRJFAPSA-N 499.785 6.191 0 40 JKAB Cc1noc(C)c1CSc1ncccc1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1 9245542 JAFBJMISTFNZJB-UHFFFAOYSA-N 463.009 6.069 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccccc2C)cc1 9309561 BJCWQZOFKFQGJE-UHFFFAOYSA-N 451.979 6.109 0 40 JKAB CCOc1cc(C(=O)N2CCN=C2SCc2c(F)cccc2Cl)cc(OCC)c1OCC 9381065 PNKFELPGMJOJPV-UHFFFAOYSA-N 480.989 5.420 0 40 JKAB Nc1nnc(SCC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)s1 9464394 DUIGSUYGHODUNI-UJOSMDQKSA-N 473.674 5.159 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1Cl 9470659 UZLZPAFWFASTNZ-UHFFFAOYSA-N 460.968 5.041 0 40 JKAB CCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)c1 9471248 UKSMSPOERKFDJT-ITYLOYPMSA-N 492.604 5.489 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nn(-c3ccc(Cl)c(Cl)c3)c(=S)s2)c1 9494855 QIIYHJOWSBIWMB-NSHDSACASA-N 484.455 6.292 0 40 JKAB CC[C@H](C)Cc1c(C)sc2nc(CSc3nnc(-c4cccs4)n3C3CC3)[nH]c(=O)c12 9797415 XEYNVFRPSKREBR-LBPRGKRZSA-N 471.677 5.829 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 9951594 XAKQOBGQEWVPID-NTKDMRAZSA-N 469.614 5.063 0 40 JKAB Cc1ccc(Nc2nc(NCC(=O)Nc3ccccc3)nc(Nc3ccc(C)cc3C)n2)c(C)c1 10059926 AROVQXJLEPVRSG-UHFFFAOYSA-N 467.577 5.643 0 40 JKAB N=C(Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1)Nc1cccc2ccccc12 10156509 UCDQWLLKSCYSBQ-UHFFFAOYSA-N 458.572 5.284 0 40 JKAB O=C(NCCc1c[nH]c2ccccc12)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1 10274408 XPWXPNOGQUHCSD-UHFFFAOYSA-N 489.000 5.215 0 40 JKAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1C(=O)N1CCCCCC1 10275948 VDAGCAGPXCNIQZ-IBGZPJMESA-N 472.651 5.048 0 40 JKAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 10337312 PBGGJKBGTGVQLG-UHFFFAOYSA-N 462.921 5.061 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 10337435 BNCBRTGBMMYJDE-UHFFFAOYSA-N 450.604 5.338 0 40 JKAB CC(C)(C)SCCNC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10365665 NJVJFHUJMILSJD-UHFFFAOYSA-N 489.490 5.221 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 10693354 XHYWZQBQLGQZFS-UHFFFAOYSA-N 475.825 5.136 0 40 JKAB CN(Cc1ccc(C(C)(C)C)cc1)C(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 11333996 GFDBTPLRVHHZGR-UHFFFAOYSA-N 460.540 5.514 0 40 JKAB Cc1oc(-c2cccs2)nc1CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 11652395 XYTZSLAECMZYGX-UHFFFAOYSA-N 488.594 6.039 0 40 JKAB CCCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 12193013 LDAKUXYTFVHLBP-VPUSJEBWSA-N 491.429 7.260 0 40 JKAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(-c2nc3ccccc3s2)cc1 12374384 AGWNYDVNQKEEBE-UHFFFAOYSA-N 491.572 6.131 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1 12476030 QGFUJRATJURJMO-MHZLTWQESA-N 494.632 5.657 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)cc1 12478676 LKTOXKPBOVWXPV-MHZLTWQESA-N 474.601 5.472 0 40 JKAB CCOC(=O)c1c(C)n(CCc2ccccc2)c2ccc(OCC(=O)NCCc3ccccc3)cc12 12600776 WLLHICGCWVSYAL-UHFFFAOYSA-N 484.596 5.107 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1 12696939 DLLWQAWBVMVIMO-UHFFFAOYSA-N 486.645 5.848 0 40 JKAB O=C(/C=C/c1cc(Br)ccc1F)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 12889546 RGYUYHMNRBLLAK-JLHYYAGUSA-N 492.348 5.067 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc(C(C)C)cc2)c1 13059816 BNSPJAUPHGXSEO-UHFFFAOYSA-N 477.582 5.589 0 40 JKAB CN(Cc1c(F)cccc1Cl)Cn1nc(-c2ccc(Cl)cc2)n(C[C@@H]2CCCO2)c1=S 13072607 SSRNUKHDTPPLHS-KRWDZBQOSA-N 481.424 5.795 0 40 JKAB CCc1cc2oc(=O)cc(CN3C(=O)N[C@](CC(C)C)(c4ccccc4)C3=O)c2cc1Cl 13096347 SCRKDOOTKOPEIC-RUZDIDTESA-N 452.938 5.002 0 40 JKAB COc1cc(SC)ccc1C(=O)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 13102236 OQFOANMBJXSKKT-UHFFFAOYSA-N 474.380 5.034 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 13134121 VQCYGVDNSBIIEB-ZDUSSCGKSA-N 459.358 5.953 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500754 ARIQMKXNNKXGJX-RUZDIDTESA-N 472.637 5.164 0 40 JKAB Cc1ccc(C)c(N2CCN(c3c4c(nc5cc(-c6cccc(F)c6)nn35)CCCC4)CC2)c1 13562823 MJDBDFQTTDGCPT-UHFFFAOYSA-N 455.581 5.358 0 40 JKAB C/C(=C/C(=O)Nc1ccc(S[C@@H](C(=O)Nc2ccc(C)cc2C)c2ccccc2)cc1)C(=O)O 13579262 LBRXJGOUVQGRBF-FVLIZWQSSA-N 474.582 5.745 0 40 JKAB C[C@@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13646302 UGMYGRQOOBBLAN-CQSZACIVSA-N 490.975 5.300 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 13670951 LJKUOYOZRHOKHI-UHFFFAOYSA-N 450.604 5.084 0 40 JKAB O=C(NCc1ccccc1)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21 13686749 HDMRILYLRWHEPQ-UHFFFAOYSA-N 451.551 6.451 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@@H]3c2cccc(F)c2)cc1 13811053 WBQXQNFAPIVSIK-BJKOFHAPSA-N 472.545 5.708 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2CC)cc1 13842201 YCSCTIQEUNNVDQ-UHFFFAOYSA-N 479.631 5.294 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 14291054 JDMDJMXKULLGFO-UHFFFAOYSA-N 478.036 6.093 0 40 JKAB Cn1c(SC[C@@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)nnc1-c1ccccc1F 14643976 FMMHVCHVIIMIGY-FQEVSTJZSA-N 485.531 5.159 0 40 JKAB S=C(NCc1ccccc1)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 15022346 VHUOXGRMJPAHEP-UHFFFAOYSA-N 496.079 7.530 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccc(C)cc1 15947843 KDIVQULVXCNGMA-NPMXOYFQSA-N 462.571 5.838 0 40 JKAB Cc1cc2sc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)nc2cc1Cl 16284266 TVXNSSIGBPZFSL-UHFFFAOYSA-N 475.220 5.801 0 40 JKAB CCOc1ccc(C(=O)Cn2nc(COc3ccccc3)n(-c3ccc(C)cc3)c2=S)cc1 16769106 MGLKWHMDEBIKDB-UHFFFAOYSA-N 459.571 5.572 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3Cl)cc2Cl)CC1 19691028 QGTUNKVPHQEJOD-UHFFFAOYSA-N 454.785 5.204 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 20044742 MXIUQCDQNDRJAG-QHCPKHFHSA-N 487.021 5.862 0 40 JKAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 20110235 OGVSTQIJLXQIBZ-HSZRJFAPSA-N 488.993 5.254 0 40 JKAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1 20143693 CEDZIGRQRGGEJE-UHFFFAOYSA-N 451.478 5.773 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 20239755 YYDSSJBOJVIVOM-AREMUKBSSA-N 462.640 5.291 0 40 JKAB O=C(Nc1nc2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2s1)c1ccco1 20411079 XKJTWYDUJDZYAA-UHFFFAOYSA-N 463.902 6.307 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OC 20486124 VMFDVMQIRGGYHD-HNNXBMFYSA-N 455.963 5.708 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@H](CC)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 20491309 YYHVMTBSATVSOO-JOCHJYFZSA-N 487.021 5.202 0 40 JKAB Cc1c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)cccc1-c1nc2ccccc2o1 21595741 MYCZFBFCNCDJQO-BMRADRMJSA-N 479.561 6.590 0 40 JKAB COc1ccc([C@@H](NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2)cc1 21830944 FNIXUHOJXILZLD-VWLOTQADSA-N 462.977 5.107 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)oc2c1 22534559 QLRMVYBNRHWCQK-UHFFFAOYSA-N 452.766 6.404 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)CC1 22536590 MJBMRYZPJPIPIS-OAQYLSRUSA-N 486.678 5.022 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cccc4c(O)cccc34)o2)cc1Cl 22571536 ICGZWNBGFPHQOP-ACCUITESSA-N 462.958 6.294 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1 22571659 TWNIAMSJUJCRKI-KRWDZBQOSA-N 462.977 7.296 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1 22739066 GUMFKNWFZRCZPB-UHFFFAOYSA-N 482.030 6.532 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N3CC(=O)Nc4ccccc43)[nH]c2-c2ccc(C)cc2)cc1 25388092 JCSLZXXVAGJMQI-UHFFFAOYSA-N 468.582 5.438 0 40 JKAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)sc2nc(-c3ccc(Cl)cc3)nn12 26963958 ZFZFCPBXAYIGSO-HMAPJEAMSA-N 499.958 5.011 0 40 JKAB COc1cccc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Sc2ccc(C)cc2)c1 28292757 TYGJBUBGUUUZIJ-UHFFFAOYSA-N 487.650 6.798 0 40 JKAB Cc1ccc(-c2nnc(OCC(=O)Nc3ccccc3I)c3ccccc23)cc1 32810192 MSUPHUCPMGYTEE-UHFFFAOYSA-N 495.320 5.227 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)/C=C/c2nc3ccccc3s2)c1 32976257 PQRGFGMVSHFSJB-FOCLMDBBSA-N 493.610 5.172 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1 36183291 NAVMBUGRPVDQPI-UHFFFAOYSA-N 472.614 5.604 0 40 JKAB O=C(N/C=C/c1cc(Cl)cc(Cl)c1)[C@@H](c1csc2ccc(Cl)cc12)P(=O)(O)O 36377892 AAWWTPVQFZNTEM-REMYHPOOSA-N 476.705 5.867 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)cc2Cl)cc1 44840297 JVLNYKZAWLUTJG-GOSISDBHSA-N 485.049 6.238 0 40 JKAB CC(C)C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl)c1ccccc1 44886267 RYYIYNVJMQHYFX-QHCPKHFHSA-N 463.043 5.278 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)c1 59179647 JDBNEFVBJMTIBD-UHFFFAOYSA-N 499.942 6.483 0 40 JKAB O=c1c(Cl)c(Oc2cccc(OCC(F)(F)F)c2)cnn1-c1ccc(C(F)(F)F)cn1 62625834 KGGLGXUJJMRSCY-UHFFFAOYSA-N 465.737 5.033 0 40 JKAB O=C(Nc1ccc(F)cc1NC(=O)c1ccccc1-c1ncc(-c2ccccc2F)o1)c1ccccn1 62626394 ZYFXNVGKRQYXFX-UHFFFAOYSA-N 496.473 6.186 0 40 JKAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)[C@@H](C)Oc3ccc(Cl)c(Cl)c3)n2)cc1 68705395 FBLMEWRJGWUMAD-CHWSQXEVSA-N 478.401 5.720 0 40 JKAB CCCCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1C(=O)OCc1ccccc1 72215033 UTLZCCINARTSOW-QFIPXVFZSA-N 453.583 6.097 0 40 JKAB Cc1cc(CN2CCN(C(=O)Nc3ccc(Oc4ccccc4)cc3C(F)(F)F)CC2)on1 89608656 WIFJIVVLCFYNPQ-UHFFFAOYSA-N 460.456 5.144 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccccc3Cl)C2)c(OC)c1 95945203 VXRFURJABXKUKS-QFIPXVFZSA-N 455.341 6.002 0 40 JKAB COC(=O)C[C@@H](c1ccc(OC)c2ccccc12)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114378 WGHBXSYBQRMGOI-NRFANRHFSA-N 496.515 5.728 0 40 JKAB biogenic CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(O)=C2[C@H]1c1cccc(Cl)c1 100426794 XEWSGFCXLOZCRO-HMILPKGGSA-N 491.418 7.954 0 40 JKAB COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 101028398 COLRNCLXYGUNNM-FKBYEOEOSA-N 469.324 5.053 0 40 JKAB Fc1cccc(Cl)c1[C@@H]1C=C(c2cccc(Br)c2)Nc2nc3ccccc3n21 101100297 FATMWMDOSSDTEY-FQEVSTJZSA-N 454.730 6.647 0 40 JKAB COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1O 102723948 KQDXHFBZPJLGBX-HSZRJFAPSA-N 459.546 5.754 0 40 JKAB O=C1/C(=C\Nc2ncnc3sc4c(c23)CCCC4)c2ccccc2C(=O)N1c1ccccc1Cl 103211371 IPCQFZOOEOFMJW-AQTBWJFISA-N 486.984 5.864 0 40 JKAB CCOc1ccccc1[C@@H]1CC2=Nc3ccccc3N(C(C)=O)[C@@H](c3ccc(OC)cc3)C2=C(O)C1 103871068 GOPFOEVSIFRUTN-DFXYEROKSA-N 482.580 6.664 0 40 JKAB C1=N\c2ccccc2OCCOc2ccccc2/N=C\c2ccccc2NCCNc2ccccc2/1 104206033 CRPVRUGNILAJEC-YWQXDYITSA-N 476.580 6.483 0 40 JKAB O=C(/C=C\c1ccccc1)OC(COC(=O)/C=C/c1ccccc1)COC(=O)/C=C/c1ccccc1 104390974 CUBAPNUXSCULGU-SXCRYAKQSA-N 482.532 5.125 0 40 JKAB COc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(Br)cc2)C1=O 106721895 AFBIGESUTROOAB-NDENLUEZSA-N 454.345 5.847 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 222561658 NXVCJJXOPBTWKA-DYESRHJHSA-N 465.421 5.137 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 222755251 LXQLKFVJZJLZRI-MHZLTWQESA-N 492.660 5.720 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccccc1)C(=O)CCc1ccccc1 222765811 CXNQIVJZWBMGMK-LJQANCHMSA-N 469.412 5.660 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 222943289 XQRIMUIOTOOPTG-ZDUSSCGKSA-N 473.803 5.660 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223022243 SKFBJLXEXVDPCX-QGZVFWFLSA-N 493.475 6.002 0 40 JKAB O=C(NCCC1=CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223073563 XCXLVGSNEPDDPT-PMERELPUSA-N 496.651 5.712 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223280385 YSBDJYSBKPIRGD-MRXNPFEDSA-N 485.452 5.699 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 223293050 XCDYADOOLANOBO-CUBQBAPOSA-N 456.630 5.401 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 223312880 CQZCBEVHFBFNOT-LVXARBLLSA-N 463.021 5.437 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223394901 ALKWLDGQVXNRIE-QHCPKHFHSA-N 485.411 5.148 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 223409618 NLKSZKBMNUTKLR-VWLOTQADSA-N 450.966 5.145 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n(-c2ccccc2)c1C 223480452 RCHYVRZUNLSFDI-IZZNHLLZSA-N 453.615 5.365 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 223707312 NUSBBXRUUFAZRE-IBVKSMDESA-N 481.011 5.576 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 224066100 NXSYRDXDRHRDQZ-NDEPHWFRSA-N 456.630 5.321 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F 224154259 DDZDKZSVTFCTMN-INIZCTEOSA-N 495.458 5.153 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccc(C(C)(C)C)cc1 224186648 KTRWXCNQBTXITF-UHFFFAOYSA-N 497.660 7.975 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 224307515 ZQMPABUREVDKEM-HXUWFJFHSA-N 487.880 5.824 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccc2ccccc2c1 224313536 MBDQVQLJRRSRMC-UHFFFAOYSA-N 486.782 7.640 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 224366777 NESJKXZHBVWVKQ-OAQYLSRUSA-N 481.395 5.378 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 224417052 IHOXDIUBNWYYOK-OAQYLSRUSA-N 498.410 5.050 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1COc1ccccc1C(C)(C)C 224510467 FJKLLRAVPQUTBT-UHFFFAOYSA-N 451.994 7.176 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224551673 HRJPDVJFDHACFD-HSZRJFAPSA-N 461.071 5.792 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 224557335 HWLNAIQTHQKTOQ-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 224574976 YQRFAGHRGQUGDH-HHHXNRCGSA-N 490.669 5.262 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224724246 JAISEYLMWNHJIJ-QFIPXVFZSA-N 450.623 5.363 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224763346 MCTADMPPTCZICS-MHZLTWQESA-N 470.613 5.073 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 224802808 YRIVWLSZURKQNZ-JOCHJYFZSA-N 499.479 5.945 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 224945007 YEIVHDQSTIABKJ-ZDUSSCGKSA-N 476.231 5.786 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)cc1 224956061 FJKKFIVLKPSBDJ-OAQYLSRUSA-N 468.663 5.103 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 225008994 LBSLCJMIEVFYQY-QGZVFWFLSA-N 456.995 5.503 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1NC(C)=O 225316283 UUOIMXPKUMHBFQ-RPBOFIJWSA-N 475.618 5.142 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 225524641 KSPJXZYOXHHXRE-XUZZJYLKSA-N 452.639 5.393 0 40 JKAB O=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2ccccc2Cl)n1Cc1ccccc1 225542893 UQHUNMMZSDWTKK-UHFFFAOYSA-N 457.986 6.386 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCCC2)cc1)C1(c2ccc(Cl)cc2)CCCCC1 225551500 XJDDVUCTLMAXKN-UHFFFAOYSA-N 469.069 6.826 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 225615425 KUKARKVLJABKNX-AUSIDOKSSA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 225629758 NJVSBBXEEXWTDU-RDPSFJRHSA-N 459.030 5.530 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2ccc(Cl)cc2)cc1 225865197 NKRMGLFMVJOBLJ-JCMHNJIXSA-N 487.046 5.231 0 40 JKAB Cc1cc(Sc2ncccn2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922646 CZNIKJFMGXLNKE-UHFFFAOYSA-N 468.995 5.126 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(N4CCCCCC4)n3)CCCC2)cc1 225979123 RUHVDLWVKYBFPA-UHFFFAOYSA-N 462.038 5.448 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 253572189 PWYWBMNGSOAEGS-QKENHZOPSA-N 477.560 5.411 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2ccc(C(F)(F)F)cc2)C1 257328024 XDUUEXBNJNSHEV-JWQCQUIFSA-N 484.518 5.090 0 40 JKAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1 408544449 JFHLAPRNPMGHBK-GCJKJVERSA-N 469.054 5.358 0 40 JKAB Clc1cc(NCc2cc(Cl)c(OCc3ccccc3)c(Cl)c2)ccc1Br 408556660 LABOQHNJIPKLQK-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1NC(=O)c1ccccc1 408558412 RLADSSYXAYDKCI-UHFFFAOYSA-N 452.576 5.570 0 40 JKAB CCCc1s/c(=N\C(=O)c2cccc(OC)c2)n(CC)c1-c1ccc(Br)cc1 408560107 BYSDSXQABDVKIX-GYHWCHFESA-N 459.409 5.701 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccccc2Cl)n(CC)c1-c1ccc(Br)cc1 408563181 UPYFIMFZEAFJSC-FLFQWRMESA-N 463.828 6.346 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Br)cc2)nc(SCc2ccccc2Cl)n1 408582985 QKFLKPQGMMMNAU-UHFFFAOYSA-N 459.718 6.871 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccccc2)cc1 408623652 YLRCKWQVYWPGFB-UHFFFAOYSA-N 494.613 5.040 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccc(Cl)c2Cl)C(=O)O)o1 408632249 IEOVDEYNCZCSFH-AUWJEWJLSA-N 457.722 5.923 0 40 JKAB CSc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 408636310 NXZOQJJHFPMMQA-UHFFFAOYSA-N 480.533 5.789 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CC=C[C@@H](C)[C@H]2C1=O 408655329 ROKQDLAQBGGRRW-CSOSIKBCSA-N 499.394 5.209 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408679889 MKECLGWOAFGHHM-FQEVSTJZSA-N 497.375 5.729 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cc(Cl)ccc3C)n2)c(C)c1 408696197 XPFPVZOJMFYVIQ-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OCc1cccc2ccccc12 408879512 GOPVGUZPXZMUGY-XYGWBWBKSA-N 464.546 5.198 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)c2ccccc2)cc1 408926115 XPEJHTBSDUYPFE-VFCFBJKWSA-N 498.604 5.984 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)cc1 408959792 GALWSZWYYGUOIQ-JLPGSUDCSA-N 489.549 5.388 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)C1=O 409019497 JLQWLVWFGDTEQQ-NWGMWSOJSA-N 489.977 5.306 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(F)cc1 409023568 YXTDESBFTYGZLS-YBFXNURJSA-N 494.382 6.011 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc2ccccc2c1 409064807 FPONBHFXOLIEKB-MFKUBSTISA-N 482.511 5.659 0 40 JKAB O=C1Nc2ccccc2/C1=C/c1ccc(OCc2ccc(I)cc2)cc1 409113964 OZTMXJIKLVUJLT-MOSHPQCFSA-N 453.279 5.363 0 40 JKAB CCc1ccccc1NCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 409118749 UHPITGZESRLKLI-UHFFFAOYSA-N 460.799 6.865 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1cccc(F)c1 409132515 JXKUOHORLUYUTR-OEAKJJBVSA-N 455.551 6.030 0 40 JKAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 409168858 UPLFXYOLDNBSIA-UHFFFAOYSA-N 475.035 5.879 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2)N1CCC(Cc2ccccc2)CC1 409177755 IGCDPHXZUJHHEV-XYWNJHLJSA-N 476.664 7.078 0 40 JKAB CCOc1ccc(NCc2cc(Cl)c(OCC(=O)Nc3cccc(C)c3)c(OCC)c2)cc1 409258120 RLQGOHCXUNJMFZ-UHFFFAOYSA-N 468.981 6.075 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C 409352889 XJABXYWIQYVULU-UHFFFAOYSA-N 491.798 5.683 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 409390305 UJOVUCZSOSCUEU-UHFFFAOYSA-N 471.022 5.403 0 40 JKAB c1cc2cc(c1)CN(CC1CCCCC1)CCOCCOc1ccc(-c3cncnc3)cc1C2 643555790 FMYSXZWRBMIWQX-UHFFFAOYSA-N 457.618 5.526 0 40 JKAB COc1cccc(F)c1-c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643576449 ZVTMAOSLSISRCZ-UHFFFAOYSA-N 476.592 5.967 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(Cc3cccc(F)c3F)CC2)C(=O)N1 643579105 QFHGTXPQKPNGAZ-DEOSSOPVSA-N 484.631 5.883 0 40 JKAB CCN1CCCCCCN(C(=O)CCC2CCCCC2)[C@@H](CC(C)C)COc2ccccc2C1=O 643583022 ZZNJNPJQSIXRPB-SANMLTNESA-N 484.725 6.705 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NCc1csc(-c2cnn(C)c2)n1 1615055571 FELUOZMDUVUCHH-UHFFFAOYSA-N 471.508 5.735 0 40 JKAB O=C(Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1 1777699100 VKQBTIMLSDGNLG-QHCPKHFHSA-N 459.456 5.122 0 40 JKAB O=C(CCn1ncc2ccccc21)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 2037844258 RMHUVYGDXMIJFV-QFIPXVFZSA-N 467.495 5.589 0 40 JKAB Cc1c(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4Cl)o3)C2)[nH]c2ccc(F)cc12 2037846849 ZWKMWLRVCUKIAV-KRWDZBQOSA-N 451.929 5.867 0 40 JKAB COc1cc2cc(CN(Cc3ccccc3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1OC 895068 YXUHEAFCLZCCPX-IBGZPJMESA-N 487.625 5.183 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)Nc1ccc(Br)cc1 915255 MEPTZZXYZUSXJQ-UHFFFAOYSA-N 494.418 5.076 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)Nc3ccc(OC)cc3)cc2c1 1327675 GPWMPCGGTLLUON-UHFFFAOYSA-N 457.530 5.170 0 40 JKAB O=C(/C=C/c1ccco1)N1CCN(c2nc(-c3ccccc3)nc3sc4c(c23)CCCC4)CC1 1332423 LLWZZDUYHCFNDV-OUKQBFOZSA-N 470.598 5.192 0 40 JKAB Cc1cc(NC(=O)C2CCCCC2)ccc1NC(=O)CSc1nnc(-c2cccs2)n1C 1338921 KTBKEKQOTCMKBT-UHFFFAOYSA-N 469.636 5.102 0 40 JKAB Cc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C 1365795 ULTGGULEZSZCCJ-UHFFFAOYSA-N 495.648 6.434 0 40 JKAB O=CNc1cc(-c2ccc(Br)cc2)nn1-c1nc(-c2ccc(Cl)cc2)cs1 1404998 SVRWAOQCMBHVOU-UHFFFAOYSA-N 459.756 5.647 0 40 JKAB CC(C)COC(=O)[C@@H](C)Sc1ncnc2scc(-c3ccc(Br)cc3)c12 1911913 XPQLEHXSCXEXHY-GFCCVEGCSA-N 451.411 5.801 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=O)c4ccccc4C)ccc3OC(=O)c3ccccc3C)nc2c1 2060736 MXZBLLVIADEEFN-UHFFFAOYSA-N 476.532 6.892 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(C(=O)Nc2ccccc2Cl)cc1 2073493 YUHAWCLWEKMZTJ-UHFFFAOYSA-N 454.957 6.753 0 40 JKAB COc1cc(-c2nc(C(=O)NCCc3ccc(F)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC 2123854 ARKXZIPTHOYUBY-UHFFFAOYSA-N 499.542 5.521 0 40 JKAB biogenic COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1-c1ccccc1 2215733 RGUCCBMSEIEDRD-UHFFFAOYSA-N 492.604 6.341 0 40 JKAB C[C@@H]1CCCc2sc3c(c21)c(=O)n(-c1ccccc1)c1nnc(SCc2ccccc2)n31 2292494 QZOAUDYTKLSASA-MRXNPFEDSA-N 458.612 5.827 0 40 JKAB CC(C)(C)c1ccc([C@H]2C=C(Nc3cccc(Cl)c3)C(=O)N2c2cccc(Cl)c2)cc1 2336189 WFTTWZDHABJESQ-XMMPIXPASA-N 451.397 7.375 0 40 JKAB CSc1nc(NCc2ccccc2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 2371643 LEDYPSKJFCQMSS-UHFFFAOYSA-N 464.660 6.548 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)no1 2377535 JVEYOGCWXJZQPS-SFHVURJKSA-N 471.694 5.255 0 40 JKAB CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2404536 HPJSTDKAGKJGEU-UHFFFAOYSA-N 487.368 5.684 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(Cl)cc1 2452408 PNKNXVJSTSOTOM-UHFFFAOYSA-N 479.005 5.890 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 2619359 JSZONGIUVQKRFR-UHFFFAOYSA-N 459.527 5.167 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 2648795 QJRITNPBRVXDKI-FQEVSTJZSA-N 460.599 5.360 0 40 JKAB Cc1nn(-c2ccccc2)c(OC(=O)c2ccco2)c1Sc1c(F)c(F)c(F)c(F)c1F 2718544 XPQICZRHQCYHOE-UHFFFAOYSA-N 466.387 5.840 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2752605 XOFABZYBZYNWMR-UHFFFAOYSA-N 474.402 6.763 0 40 JKAB Clc1ccc([C@]23Nc4cc(Cl)ccc4[C@@]2(c2ccc(Cl)cc2)Nc2cc(Cl)ccc23)cc1 3219838 SZYHQYPXHYDVGY-CLJLJLNGSA-N 498.240 8.339 0 40 JKAB Cc1noc(C)c1CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Br)cc1 3344692 XBXPQJBQBRREQR-UHFFFAOYSA-N 497.462 6.891 0 40 JKAB CCOCc1c(C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)oc2ccccc12 3384530 OWTFBYKQJBKMBH-NSHDSACASA-N 470.736 6.114 0 40 JKAB CCC(CC)c1nnc(NC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3-c2ccccc2)s1 3390813 SGCQFIGTUZRAHS-UHFFFAOYSA-N 488.642 6.465 0 40 JKAB COc1ccc(CCn2c(-c3ccc(Cl)cc3)cs/c2=N\c2ccc(C)cc2)cc1OC 3765318 OMDNIBRKGBQDHI-SGEDCAFJSA-N 465.018 6.671 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c1 4091291 WDIURTAJEXLUJX-UHFFFAOYSA-N 458.370 5.681 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 4166079 PGOYMURMZNDHNS-XUIPKYMLSA-N 472.710 6.206 0 40 JKAB biogenic,in-vitro Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1cc(Cl)cc(Cl)c1 6146629 XVRDHTLKMPKGDO-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)Nc2ccccc2)c1 6442165 RYVWBFDWYILKSH-UHFFFAOYSA-N 471.582 5.007 0 40 JKAB COc1ccc(OC)c(/C=C/c2nn(-c3ccc(Br)cc3)c3c(=O)ccccc23)c1 8397902 UHGVHSLCESWDLY-NTUHNPAUSA-N 463.331 5.336 0 40 JKAB Cc1ccc(Cc2cnc(NC(=O)c3ccc4noc(-c5ccc(Cl)cc5)c4c3)s2)cc1 8753813 OVCIKZWGXPERKC-UHFFFAOYSA-N 459.958 6.756 0 40 JKAB Cc1ccc(OCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)cc1 8756677 OMSDNPMDFBSVSH-SANMLTNESA-N 470.532 6.451 0 40 JKAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 8833147 CGKKXGDLKAEFJY-UHFFFAOYSA-N 482.034 5.198 0 40 JKAB CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC 8845254 HNVZWNHOGPKFJN-AREMUKBSSA-N 473.529 5.227 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 8899227 KBGMPHUQVZNKDO-IZZDOVSWSA-N 483.749 6.571 0 40 JKAB Cc1ccc(-c2nc(CSc3nnc(-c4ccccc4Br)n3N)cs2)cc1 8943128 WWHXZQZUVZKWKB-UHFFFAOYSA-N 458.410 5.146 0 40 JKAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3ccc(C)cc3C)ccc2c1=O 9047980 CEPXRNZMOZJQLY-UHFFFAOYSA-N 459.498 5.537 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)N[C@@H](C)C(=O)Nc1cccc(C)c1C)CC2 9134685 GPHFNMROBHFVAA-CCLHPLFOSA-N 487.600 5.005 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1cccc(C(F)(F)F)c1 9191405 PYOVCBKJADNSRM-UHFFFAOYSA-N 465.500 6.560 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc4ccccc4c3)C2=O)ccc1OCc1ccncc1 9233231 OTJJONPDNFDGAI-WGOQTCKBSA-N 482.561 6.059 0 40 JKAB CCCC[C@]1(C2CCCCC2)Cc2ccccc2-c2nc(SCC(=O)OCC)[nH]c(=O)c21 9233580 UAVSANLCRASSTQ-AREMUKBSSA-N 454.636 5.657 0 40 JKAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)cc1OC 9280839 SBYSBUXPPSFTJO-OIFPXGRLSA-N 474.601 5.164 0 40 JKAB COc1cc(C(=O)Nc2ccccc2N2CCOCC2)cc(Br)c1OCc1ccccc1 9283732 BGVBHYBKGNJZCR-UHFFFAOYSA-N 497.389 5.126 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@H]3c2ccc(C)cc2)cc1 9291793 VLHXGECSCTYMDI-UIOOFZCWSA-N 482.609 6.185 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccc(Cl)cc2)c1 9308343 RFPPHERJYUNPPO-UHFFFAOYSA-N 453.926 5.710 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2ccc(Cl)c3ccccc23)cc1 9345913 FSRWXUKMHPJYHV-UHFFFAOYSA-N 470.956 6.348 0 40 JKAB CCCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9435582 HFYLNKVIPBFJOX-UHFFFAOYSA-N 456.583 5.072 0 40 JKAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(OC(F)F)cc3)=NN12 9461779 MXUAEZSFZFSINL-FQEVSTJZSA-N 492.364 5.406 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)ccc12 9488330 BMUGYIDKVPNJGS-UHFFFAOYSA-N 491.584 5.553 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)Nc1cccc(Cl)c1Cl 9497732 WSNZTTABOKHCDU-CZUORRHYSA-N 495.407 5.689 0 40 JKAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 9500424 CBVXOCQMOKEURW-MRXNPFEDSA-N 461.616 5.447 0 40 JKAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4cccc(C(F)(F)F)c4)ncnc32)c(C)c1 9517749 TXQUXYWEGRKTFF-UHFFFAOYSA-N 457.481 5.182 0 40 JKAB CC1(C)N=C(SCC(=O)Nc2ccc(Br)cc2)C(c2ccc(Cl)c(Cl)c2)=N1 9599322 BENIJRYJNMWFBT-UHFFFAOYSA-N 485.234 6.065 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1cccnc1)Nc1ccc(Br)cc1-2 9601892 NFZCOZOSOBIQBG-SFHVURJKSA-N 458.385 5.482 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(OCc3cscn3)cc2)cc1 9665859 ULRAYIFGJIUQMB-UHFFFAOYSA-N 459.527 5.235 0 40 JKAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1-c1cccnc1 9713619 KIVNERVTEVIJNX-HFZDXXHNSA-N 497.668 6.413 0 40 JKAB O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1ccccc1SCc1ccco1 9836376 LHDLQBZBLIPPED-STZFKDTASA-N 482.558 5.177 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2nnc(-c3cccc(Cl)c3)o2)C1=O 9872014 CBZFHQTVKCDBFC-KRWDZBQOSA-N 462.358 5.357 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)Nc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)nc3c2)cc1 10120262 AUWMEBKMNWROHD-INIZCTEOSA-N 476.529 5.950 0 40 JKAB Cc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1 11852458 UHCYXOGKUUBRBR-MHZLTWQESA-N 492.579 5.780 0 40 JKAB CCc1ccc(NC(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccco4)c3c2N)cc1 12250017 NZCOGGWFMAKFAZ-UHFFFAOYSA-N 453.567 6.929 0 40 JKAB O=C(N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1cccs1)C12CC3CC(CC(C3)C1)C2 12374984 QNRMSOKIQMFCFK-UHFFFAOYSA-N 493.698 5.670 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1ncnc2sc3c(c12)CC[C@@H](C(C)(C)C)C3 12467869 LPQYVDWKVMPVGV-OAHLLOKOSA-N 455.649 5.890 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3ccccc3)(N3CCCCC3)C(C)(C)C)ccc21 12524741 YEVXNPZDOVVOIH-XIFFEERXSA-N 457.602 8.172 0 40 JKAB CCCCCCc1c(CCCCC)sc(NC(=O)c2ccc(C(C)(C)C)cc2)c1C(=O)OCC 12561343 VJBWWUGBZJGESN-UHFFFAOYSA-N 485.734 8.330 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2cccc(Oc3ccccc3)c2)c2ccccc2)c1 12650053 UKNWUULQXSDEMJ-MHZLTWQESA-N 451.522 6.633 0 40 JKAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCCC[C@H]1c1nc2ccccc2s1 12677311 PGLDJIGUKDWOEF-KRWDZBQOSA-N 488.539 5.056 0 40 JKAB COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)n2)cc1 12685520 KYYSURNTYQFSHI-MRXNPFEDSA-N 476.606 5.083 0 40 JKAB COC[C@H](C)n1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2 12742672 CZDBJEOXDXTXLZ-KIYBLHRFSA-N 487.641 5.470 0 40 JKAB Cc1c(O)ccc2c(CSc3nnc(Cc4cccs4)n3CCc3ccccc3)cc(=O)oc12 12743841 GZCSJGCHUKQBTJ-UHFFFAOYSA-N 489.622 5.586 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 12843091 VCRCOSGQLKYRJH-OAHLLOKOSA-N 465.541 5.610 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1c(Cl)ccc(C)c1Cl)CC2 12989451 ZUXHKXMIEZJWQP-XMMPIXPASA-N 491.440 5.967 0 40 JKAB CN(Cc1ccc(C(C)(C)C)cc1)Cn1nc(-c2ccc(Cl)cc2)n(C[C@@H]2CCCO2)c1=S 13069204 FPSWPEUKNSTGCT-QHCPKHFHSA-N 485.097 6.300 0 40 JKAB O=C(CSc1nnc2c3ccccc3nc(C3CCCCC3)n12)Nc1ccc(Cl)cc1 13086071 FZXXYUZWBNSAFZ-UHFFFAOYSA-N 451.983 5.709 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nnc(Cc4cccs4)n3C3CCCCC3)[nH]c(=O)c2c1C 13117036 PCBFVOHNSGAUSH-HNNXBMFYSA-N 485.704 6.204 0 40 JKAB Cc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)s1 13120978 LYACVDNBGCGXQP-UHFFFAOYSA-N 459.980 5.497 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494422 NRNXSLFMCFSRMB-HSZRJFAPSA-N 458.610 5.040 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 13497927 HRUNNIYEVQZIJG-AREMUKBSSA-N 480.605 5.662 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)cc1 13498056 JGQAILKLLBJDRI-SANMLTNESA-N 462.615 5.441 0 40 JKAB CCOc1ccc(C(=O)N(Cc2cc3cc(OCC)ccc3nc2Cl)C2CCC(C)CC2)cc1 13562039 CDPZJVDSGDVRLC-UHFFFAOYSA-N 481.036 6.907 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1 13628164 CMXXGQPQGLJUOJ-UHFFFAOYSA-N 458.602 6.686 0 40 JKAB COc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 13811139 YDXWRJNGOYBDIH-CLJLJLNGSA-N 482.609 6.185 0 40 JKAB Cc1cccc(-c2nn(-c3nc(-c4ccccc4)c(C)s3)c(-c3cccc(C)c3)c2Cl)c1 13960818 OKOOHHIFWWZZLV-UHFFFAOYSA-N 456.014 7.908 0 40 JKAB C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C 14252172 PSTLOOUJBUBUAS-CZSZKKDXSA-N 489.689 6.011 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 14272582 WELJCPUFYPFHAG-UHFFFAOYSA-N 454.913 6.833 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)n2-c2ccc(Cl)cc2)c1 14356948 VUTDNRWHMUDTCZ-JBYIUTFZSA-N 469.054 5.929 0 40 JKAB CCC[C@H](CNC(=O)CSc1cc(C)c2cc(C)cc(C)c2n1)c1ccc(Cl)cc1Cl 14358796 LNKKHHKCKJOBEC-GOSISDBHSA-N 475.485 7.259 0 40 JKAB CC[C@@H](NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccc(C)cc1 14602524 YXSZGQCEAHJOCH-LJQANCHMSA-N 459.999 5.011 0 40 JKAB Cc1noc(C)c1C(=O)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 14819611 DNSGNWBWGOHKCZ-CQSZACIVSA-N 452.363 5.548 0 40 JKAB CC/C(=C/C=C/[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@@H]([C@H](C)C(=O)O)CC[C@@H]1C 16102108 HSZFOQSMGNAIJM-YTBJRNJNSA-N 465.634 6.213 0 40 JKAB C[C@@H](CCC(O)(CC[C@@H](C)CC(C)(C)C)C(=O)COC(=O)c1ccc(O)cc1)CC(C)(C)C 17352582 SHALQAZWLACCBM-QOEARLRASA-N 462.671 6.554 0 40 JKAB CCCOc1ccc([C@H]2[C@H](C(=O)OCC)C(=O)N(Cc3ccccc3)c3nc4ccccc4n32)cc1 19820244 VLCIPUDJIONMFA-UIOOFZCWSA-N 483.568 5.141 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccccc1 20456175 GQSIXBDSDRNJKE-CYFREDJKSA-N 471.022 5.017 0 40 JKAB Cc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c2ccccc2)cc1 20490068 POQCCCJDYMKZSX-SANMLTNESA-N 497.060 5.096 0 40 JKAB CC[C@H](c1nc2ccccc2c(=O)n1-c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 20581199 YTIXFXIORALFNF-HHHXNRCGSA-N 485.543 5.800 0 40 JKAB Cc1cc(NC(=O)c2cccc3c(Br)cccc23)cc(C)c1I 21595574 WLKIKHNVAQTUKZ-UHFFFAOYSA-N 480.143 6.076 0 40 JKAB CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](CC)C(=O)Nc2cccc(Cl)c2)nc1O 21882705 NWZQAKGZURTGJC-SFHVURJKSA-N 485.997 5.064 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 22431921 GBVMMRYDZOGQPQ-UHFFFAOYSA-N 489.062 5.903 0 40 JKAB O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 22713401 SATQWYLHHVLFGX-UHFFFAOYSA-N 477.303 6.306 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1cccc(Cl)c1Cl 28208743 MXNRQPRGXCHSSK-UHFFFAOYSA-N 489.424 5.706 0 40 JKAB C[C@@H](NC(=O)c1csc(COc2ccc(Cl)cc2)n1)c1ccc(NC(=O)C2CC2)cc1 30394532 YQYFAAAELWKUMM-CQSZACIVSA-N 455.967 5.215 0 40 JKAB CN1CCN(C(=O)COc2ccc(-c3cc(-c4ccccc4)c4cc(Cl)ccc4n3)cc2)CC1 32616782 BKQNDOGNHNKHBD-UHFFFAOYSA-N 471.988 5.375 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CNc3ccccc3C(F)(F)F)C2=O)cc1OCC 33348743 YLECGCOISAPPKB-UNOMPAQXSA-N 466.481 5.609 0 40 JKAB O=C(O)CCC(=O)N1N=C2/C(=C\c3ccccc3Cl)CCC[C@@H]2[C@H]1c1ccccc1Cl 33742222 ALXMPPFYNAVIHA-TWNBJZMYSA-N 457.357 5.981 0 40 JKAB O=C(O)CC/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2s1 35131270 PPIVDRRYUTWLEF-JZJYNLBNSA-N 451.551 6.554 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 35832799 WXZKGKOOZBXROH-RKLWJJNISA-N 475.342 6.253 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)[C@@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)cc1 35982640 DPTHAGGFFIWJGR-WFYAKITOSA-N 497.085 6.163 0 40 JKAB CC(C)c1ccc2c(c1)[C@]1(CC(=O)Nc3c1sc(C(=O)O)c3-c1ccccc1Cl)C(=O)N2C 36364834 UKTOOLPMNROGPE-VWLOTQADSA-N 480.973 5.495 0 40 JKAB Cc1nc(N2CCCCC2)ncc1-c1cc(=O)[nH]c(Nc2ccc(Oc3ccccc3)cc2)n1 39383626 UWRYONQJYIQYSR-UHFFFAOYSA-N 454.534 5.062 0 40 JKAB CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccc(F)cc45)ccc32)c1-c1ccc(Cl)cc1 40395928 BHJSBGIIFOMAOG-UHFFFAOYSA-N 486.938 5.185 0 40 JKAB CO[C@@H]1O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)[C@@]1(C)O 40434465 WYPCSQZGBZNWBF-XRXFAXGQSA-N 496.214 5.525 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1cccc(C(F)(F)F)c1)Nc1ccccc1 44087686 PVXWEUARFINSHC-UHFFFAOYSA-N 453.489 6.289 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1 57472660 CJSMIRUKUBFTHW-UHFFFAOYSA-N 463.990 5.446 0 40 JKAB CCOc1nc2cccc(C(=O)OC(C)(C)C)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 65735133 ICTNQSYVECBWHV-UHFFFAOYSA-N 496.571 5.286 0 40 JKAB in-vitro CCCCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)cc1 67689408 XJCDRUFCKMZVKT-UHFFFAOYSA-N 492.044 6.172 0 40 JKAB Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)c(Br)c1 69385703 ILYTVVDOVAFMPN-QGZVFWFLSA-N 456.167 5.308 0 40 JKAB O=C(NC1CCN(c2ncccn2)CC1)c1oc2ccccc2c1CSC1CCCCC1 70005468 NFEUPDCWLRSHKD-UHFFFAOYSA-N 450.608 5.188 0 40 JKAB CSc1ccc(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4ccc(C)cc4)no3)CC2)cc1 71113357 WDIPKRKFWLXHJC-UHFFFAOYSA-N 499.640 5.362 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)C[C@@H]1c1cccc2nccnc12 79068555 YCGJSSGJSHMUDR-RUZDIDTESA-N 487.563 5.534 0 40 JKAB COc1ccc([C@H]2CC(c3c(-c4ccc(C)cc4)c4ccccc4[nH]c3=O)=NN2C(C)=O)cc1 95945535 AIYFAQAUKYXREG-RUZDIDTESA-N 451.526 5.210 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)N(C)C3CCCCC3)N(c3cc(C)cc(C)c3)C2=O)cc1 96398707 OUTATACIJQMYOM-KOEQRZSOSA-N 491.657 5.580 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N[C@H](C)c4ccccc4)c(Cl)c3N2)cc1 101192856 YCBPAYVZVHKZLK-ZTFGCOKTSA-N 462.903 5.996 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CC23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)c(Cl)c1 104573762 AQOILVMIYZBPLJ-LDSOLPTJSA-N 454.792 5.254 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222501706 AFEGTLHASYDFFK-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 222671359 XNTZRQUWIJTVJZ-MRXNPFEDSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 222692784 GAFKCCCEWNVQNH-QHCPKHFHSA-N 479.448 5.828 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c1 222981582 YHGHFHQBQSIXBW-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2ccc(Cl)cc2)cc1 223164154 CWWULWKKOJSGAX-IBGZPJMESA-N 483.033 5.210 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 223331612 KABGUCRDBVIPOU-GOSISDBHSA-N 481.489 5.869 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 223391402 SOZTZYGCKHMAOL-KRWDZBQOSA-N 474.985 5.114 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1Cl 223452771 JKVRPEHUNXWYJX-XMMPIXPASA-N 487.402 5.451 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 223778427 UDDONZDAEMGORA-DEOSSOPVSA-N 459.030 5.531 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1 223883752 HOXRIVKMKXTWNV-OALUTQOASA-N 459.438 5.149 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 223906205 ZOSWDZSLUBUYFX-JWQCQUIFSA-N 457.578 5.255 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 223979757 MOWVNFQZJXUVAX-SANMLTNESA-N 495.088 5.989 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 223998876 YLOSHZWXJCUJLI-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB COc1cccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 224044979 MKYLXNZKXRZAPC-INIZCTEOSA-N 463.405 5.021 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1 224096161 OFMOTNQVAZEGDH-NDEPHWFRSA-N 472.629 5.320 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1cccc(C)c1 224113706 KNTBAYZJGNELSK-UHFFFAOYSA-N 451.566 6.425 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)c1 224242985 RTSLOTQULQQWTH-RPWUZVMVSA-N 478.543 6.377 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)c1 224249829 PFIFMJWAUVIOOQ-DQEYMECFSA-N 460.002 6.789 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 224389882 GBKWBPFOCSJHFW-VWLOTQADSA-N 481.011 5.576 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224406897 BJPWCNCIXCFREU-JOCHJYFZSA-N 465.396 5.541 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 224445682 UUWPNLQXTGOALR-MHZLTWQESA-N 490.619 5.540 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 224796697 VQUUFOPWYPMSCH-HSZRJFAPSA-N 463.449 5.814 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224814912 JFLSGPLAXYBAKQ-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)NCC(C)C)cc1 224836760 KHKQEKQHKSCIGD-QHCPKHFHSA-N 479.448 5.514 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 224864450 JXWJKSKRDDWCBQ-HHHXNRCGSA-N 493.047 5.664 0 40 JKAB O=C(Nc1ccc(N2CCCC2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 224898518 PGUQQCIGKQWRAJ-HHHXNRCGSA-N 457.599 5.313 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)ccc2C)c1 224954264 PTCQKWYGRJLITH-UHFFFAOYSA-N 477.630 5.655 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 224986498 IJPGXPYWWGAFSW-UHFFFAOYSA-N 462.930 5.076 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 225058939 UELLLBFGMFAFOM-HHHXNRCGSA-N 472.629 5.783 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 225062797 UWMDDNFFXQKBQS-RUZDIDTESA-N 483.439 5.701 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 225166675 NMPVIOZIZKUUBI-UXHICEINSA-N 451.010 5.758 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225333501 XKWGIRLRPCMDQC-FQEVSTJZSA-N 490.258 6.176 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1C1CCCCC1 225342068 SWYKMBXWCPXZSC-NSOVKSMOSA-N 488.701 6.969 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225453861 KPGQTNRWOVMPDM-QZTJIDSGSA-N 481.489 5.601 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1sccc1C 225541407 UCMDJTUNAWZJIR-FGZHOGPDSA-N 450.633 5.015 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1 225706495 SBMGAQKNDBTWNE-IBGZPJMESA-N 491.495 5.262 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 225747170 ZASMBOIUINCNBI-JTSKRJEESA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 225751456 LZRZLRRIOSMEJB-MBSDFSHPSA-N 477.070 5.304 0 40 JKAB COc1ccc(NC(=O)C2(C)COC(c3ccc(Br)cc3)OC2)cc1C(F)(F)F 225954122 DIDFDDYPWCDOOU-UHFFFAOYSA-N 474.273 5.167 0 40 JKAB COc1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225973140 ITVGOQQMYAUGPA-UHFFFAOYSA-N 474.074 5.317 0 40 JKAB Cc1ccc(CN(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 226041842 SUUOKPAKLJQVMF-QHCPKHFHSA-N 476.642 5.089 0 40 JKAB O=C(c1ccccc1Cn1cncn1)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257200673 AEKXLAYSRBJVDK-JOCHJYFZSA-N 480.494 5.103 0 40 JKAB O=C1C[C@H](c2ccc(Cl)cc2)[C@H]2[C@@H](NCc3ccccn3)CCC[C@H]2N1CCc1ccccc1 257221103 DNMZWEPYBBTTFM-LEZVCQOQSA-N 474.048 5.621 0 40 JKAB C[C@@]1(Cc2ccc(F)cc2)Cc2cc(CC(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)ccc2O1 257223370 DXASYACOBQFIMK-MUUNZHRXSA-N 495.978 5.114 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)cc(Cl)c1OCc1ccc(F)cc1 408557924 QQHJGRSYAADKBK-UHFFFAOYSA-N 499.207 7.485 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(OC)c(Br)c2)n(CC)c1-c1ccc(F)cc1 408561082 GKAYEJRKGJNQOB-LVWGJNHUSA-N 477.399 5.840 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1Cl 408583573 IMHQHSGKCIRQFX-UHFFFAOYSA-N 491.824 5.085 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)c2cccc(C)c2)cc1 408606588 KXPUHJBLUOHISK-UHFFFAOYSA-N 484.621 5.405 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)C(=O)c1c(-c2ccccc2)cc2ccccn12 408624233 VBWUADOZUHROFV-UHFFFAOYSA-N 478.935 6.312 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)cc1C 408636841 DFIBPSAPSOPEMF-DEOSSOPVSA-N 493.559 6.028 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 408660982 AJRXDUUTTMPXLE-OHUGHZGNSA-N 481.589 5.498 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1 408694867 MVXGZJAPLSFTKI-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Cl)c3C)nn2-c2cccc(Cl)c2C)c1 408697162 FKQZKVVVAFLJGS-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(C)c(Cl)c3)n2)c1 408698707 RRLFPJYXUCZXME-UHFFFAOYSA-N 483.355 5.819 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 408733251 WQVGBCOULXXJKH-KMRPREKFSA-N 469.924 5.170 0 40 JKAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1cccc(F)c1 408783961 PQSBWEBEJMLUCG-BIWBSIMWSA-N 478.589 5.965 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1\S[C](Nc2ccccc2)N([C@H]2CCCC[C@@H]2C)C1=O 408814896 HZTCJALJWDUWMS-JUCCXITFSA-N 456.031 6.793 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2s1 408978962 BDYZORHBEJAAGR-RTBURBONSA-N 493.654 5.578 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1F 409080861 NXBUOKLWQQCPEE-BKUYFWCQSA-N 472.944 5.682 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2C)C1=O 409158645 UHDSRICUDKTFFP-JLPGSUDCSA-N 474.582 6.002 0 40 JKAB Cc1ccccc1OCC(=O)Nc1cccc(C(=O)OC(c2ccccc2)c2ccccc2)c1 409183205 SOPBSTAAJPADQG-UHFFFAOYSA-N 451.522 5.959 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccccc1Cl 409204234 CXWXIYXUMSTLHQ-MTJSOVHGSA-N 496.346 6.264 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C1=O 409213893 VDDRPDFTBQPXSJ-BEXDPUPVSA-N 475.566 5.797 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Cl)cc3)cc2Br)cc1Cl 409256722 PEGVWZGRLORHJT-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 409314603 LWCFPXXYMCZYLF-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)cc1 409331054 CDDFJCZFZNVYLL-XDWXJERXSA-N 499.950 5.179 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc(Cl)c1O 409348607 PDOJJHFUTMQNFM-ODLFYWEKSA-N 474.966 5.243 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2Cl)c1C 409383745 DNMAQLNEMOYSDL-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 409410202 LGLDPXMHCCPKKE-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2C)cc1 409412679 XEGYFGUOZTWQDA-UHFFFAOYSA-N 472.570 5.190 0 40 JKAB COc1ccc(-c2n[nH]cc2[C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccccc5)coc4c32)cc1 524731199 NJCZANXUDFSMDS-SFHVURJKSA-N 480.476 5.005 0 40 JKAB biogenic COc1ccc(-c2nc(-c3c[nH]c4cc(Br)ccc34)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547205799 IOHUQMRTUKADCS-UHFFFAOYSA-N 492.329 5.630 0 40 JKAB biogenic COc1ccc([C@H]2NC(=O)c3sc4nc5c(c(-c6ccco6)c4c3N2)CCc2ccccc2-5)cc1 643053 LSFNHNVFOPHUKG-AREMUKBSSA-N 479.561 6.185 0 40 JKAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)c(Cl)c4)c3N2)c1 676207 NFLWILLYCCBFFH-QZTJIDSGSA-N 468.838 5.597 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccc(F)cc3)cc2c1 875215 FLXQRSYCONHJRN-UHFFFAOYSA-N 489.572 5.358 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2-c2ccccc2)cc1 898674 WTTMBOPBLUWREW-UHFFFAOYSA-N 477.565 5.148 0 40 JKAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1S[C@@H](C)C(=O)Nc1ccc(C)cc1 917425 GIFXKQRSJOTZLR-HNNXBMFYSA-N 463.529 5.357 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)N[C@H](C)c3ccccc3)cc2c1 1224602 NHOQDRSHUXTJDI-GOSISDBHSA-N 475.589 5.314 0 40 JKAB CC(C)c1nc2sc3c(SCC(=O)NCc4ccccc4)ncnc3c2c2c1CCCC2 1303201 YTVUONKXLKBINQ-UHFFFAOYSA-N 462.644 5.650 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 1785702 LNTRPUNWORGYIR-UHFFFAOYSA-N 494.378 5.375 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1C 1916354 PAMAIPGAMBEARY-AWEZNQCLSA-N 461.942 6.099 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(Cl)cc12 2092252 HUIGGCFTROKXSX-SFHVURJKSA-N 465.974 5.634 0 40 JKAB biogenic O=C(N[C@@H](Cc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3)OCc1ccccc1 2095107 FFQMMHCVQOOTIH-SANMLTNESA-N 497.547 5.115 0 40 JKAB biogenic CC(C)c1ccc(-c2cc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c3cc(Br)ccc3n2)cc1 2108067 ITKQBXFPNQUBPU-QZTJIDSGSA-N 465.435 6.906 0 40 JKAB O=C(NCc1ccccc1Cl)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1 2131906 OARASTMOPKBLEW-UHFFFAOYSA-N 455.901 5.695 0 40 JKAB biogenic O=c1c2c3c(sc2n2c(SCc4ccccc4Cl)nnc2n1-c1ccccc1)CCCC3 2211868 ZSFRJTXDWRJFTO-UHFFFAOYSA-N 479.030 5.919 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCc5ccccc5F)nnc4c23)CO1 2219690 GWUCCKHODHJKAO-NRFANRHFSA-N 460.625 5.734 0 40 JKAB Cc1ccc(-c2cn3c(C(=S)Nc4ccccc4)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1 2297313 UAXVOPFDMZPGBB-UHFFFAOYSA-N 479.624 7.646 0 40 JKAB Cc1ccc(CN2CCN(c3c4c(nc5c(-c6ccccc6)c(C)nn35)CCC4)CC2)c(C)c1 2328813 YFWFFEQUDRYYQM-UHFFFAOYSA-N 451.618 5.132 0 40 JKAB COc1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)n(Cc5ccco5)c4ncn3n2)cc1 2369816 VFXQPYXYJXJPBB-UHFFFAOYSA-N 497.558 6.730 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1 2446739 XUNSYHYVDLTJRA-UHFFFAOYSA-N 466.994 5.841 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2753111 DXUKOLWEEMQUDY-CQSZACIVSA-N 476.623 6.497 0 40 JKAB CCC(C)(c1ccc(OC(=O)c2ccccc2F)cc1)c1ccc(OC(=O)c2ccccc2F)cc1 2774629 CXSWZIKUZDHOCN-UHFFFAOYSA-N 486.514 7.119 0 40 JKAB O=C(COc1c(Cl)cc(Cl)cc1Cl)N1CCS[C@@H]1c1ccc(Cl)c(Cl)c1 2782905 GMEUMHZBNIRXTB-QGZVFWFLSA-N 471.620 6.607 0 40 JKAB Cc1nn(CCc2nc(-c3ccco3)cs2)c2nc(-c3cccs3)cc(C(F)(F)F)c12 3253378 KBVLSYSDRHPLMC-UHFFFAOYSA-N 460.506 6.446 0 40 JKAB CCOc1ccc(-n2c(SCc3csc(-c4ccccc4)n3)nnc2-c2cccnc2)cc1 3308240 OKCBULWXUQSUQF-UHFFFAOYSA-N 471.611 6.144 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(Cc2cccs2)n1CCc1ccccc1 3314140 LLCVCBMRRURPFD-LJQANCHMSA-N 474.655 5.243 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2C2CCCCC2)cc1OC 3319840 TVUNTXOWYFJJQU-UHFFFAOYSA-N 495.601 5.214 0 40 JKAB CCc1ccc(CN(C)C(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)cc1 3341795 FZVCAGHHIPZAQQ-UHFFFAOYSA-N 470.569 5.762 0 40 JKAB COc1ccccc1-n1c(SCc2cc(=O)oc3cc(C)ccc23)nnc1-c1cccs1 3354942 IELMOCRUVNYGOF-UHFFFAOYSA-N 461.568 5.712 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cs1 3414364 AZFGPSCIMVTANO-BUHFOSPRSA-N 486.597 5.192 0 40 JKAB O=C(Nc1ccc(-n2nncc2-c2ccc(Br)cc2)cc1)c1ccc(Br)o1 3582257 XTDUVDDEDASOOK-UHFFFAOYSA-N 488.139 5.305 0 40 JKAB CCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(CSc4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O 3840650 GLGYCLYFRKJETF-GZYSMQHPSA-N 486.747 5.993 0 40 JKAB biogenic,in-vitro CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(C)cc1)c1ccccc1 4213888 GSPPFJJUCULBDC-BOAKFIBTSA-N 473.745 9.209 0 40 JKAB in-man O=C1c2cccc3cccc(c23)C(=O)N1CCCN(C(=O)c1ccccc1)c1cccc(F)c1 4258190 PMPWFRJBIOPGMS-UHFFFAOYSA-N 452.485 5.312 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 6146955 UMQXRXAJWHNFJC-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)N4CCCc5ccccc54)sc3n2)cc1 6157053 CQVYQJODXAHFFQ-UHFFFAOYSA-N 491.616 6.814 0 40 JKAB O=C(c1ccccc1Cl)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 8431555 ANQRRKYSSTVYHH-KLCZUYEVSA-N 495.837 8.084 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 8590739 GGVBTUQPKHUKBU-UHFFFAOYSA-N 454.496 5.361 0 40 JKAB Cc1sc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1Br 8781143 RNRRUNDJXQCPRK-UHFFFAOYSA-N 467.425 5.051 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c(F)c1 8826436 OEKVHUXEXBLYHB-UHFFFAOYSA-N 452.536 5.068 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 8830934 MZBURFSISKNQGR-UHFFFAOYSA-N 456.885 6.533 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2ccc(Br)cc2)n1-c1cccc2ccccc12 8843256 SCJLYWBHTQVTBP-SAPNQHFASA-N 453.339 6.472 0 40 JKAB O=C(C[C@@H](NC(=O)C(F)(F)F)c1ccc(Cl)cc1)Nc1cccc(-c2cn3ccccc3n2)c1 8857268 KASLOVBYQNWTCJ-LJQANCHMSA-N 486.881 5.403 0 40 JKAB CCC1=NN(c2ccccc2)[C@]2(SC(C(=O)c3ccccc3)=NN2c2ccccc2)c2ccccc21 8867205 PXOFICOKCHPNOB-SSEXGKCCSA-N 488.616 6.881 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc5c(Cl)cccc45)cc3n2)c(C)c1 8900425 HTYKTVXBRDDDEI-UHFFFAOYSA-N 498.030 6.942 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)C(C)C)cc1 8900917 PEUQONBZIAIQAH-RUDMXATFSA-N 496.199 5.467 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc(C(=O)NC2CCCCC2)c1C 8926597 DQBZMRYDRZUUIA-UHFFFAOYSA-N 499.416 5.230 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](c5ccccc5)CC[C@H]4C3=O)c2)cc1 8927878 YCAAKOLDLQEYNF-MNUJBRLQSA-N 495.575 5.497 0 40 JKAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccccc3C)n2-c2ccccc2)c(C)c1 9095938 YHJCUNXQWRRWMY-UHFFFAOYSA-N 485.613 5.105 0 40 JKAB Cc1cc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3ccc4c(c3)OCO4)c2cc1Cl 9134947 ORAQEHFDTAECDZ-UHFFFAOYSA-N 473.868 6.149 0 40 JKAB biogenic CCCCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 9237315 FYYACNQOJCPHQJ-XTEPFMGCSA-N 495.450 8.195 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc(Br)c3)[C@H]2C(=O)N1c1cccc(Cl)c1 9281271 ZDJLGAQDLXRNTG-NJDAHSKKSA-N 483.749 5.154 0 40 JKAB Clc1ccc2c(c1)C1=C([C@@H](c3cccc(Br)c3)O2)[C@@H](c2cccnc2)N2N=CNC2=N1 9293583 WAQHJCRIIYPWHE-FGZHOGPDSA-N 492.764 5.302 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)c1 9364976 XRQHNVUOZWCDOK-UHFFFAOYSA-N 456.637 5.041 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4C)nc3c2)cc1 9435201 FWUVZUOBKSCGMK-UHFFFAOYSA-N 459.571 6.109 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)c3cc(OC)c(OC)cc3c2)cc1Cl 9444341 KGUKKFRNOKAEEE-UHFFFAOYSA-N 461.945 6.747 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)c1ccc(Br)cc1 9497519 JCPZMIGHQMRXAK-OAHLLOKOSA-N 489.439 5.775 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)cc1 9514290 ZDARWBNEJTWUSQ-UHFFFAOYSA-N 452.348 6.111 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1cc(C)cc(C)c1 9834400 VMQCACYLUJXTEO-UHFFFAOYSA-N 499.592 5.878 0 40 JKAB Nc1c(C(=O)c2ccc(Br)cc2)sc2nc(N3CCCCC3)c3c(c12)CCCC3 9968730 VVMSZVGDQNIMCL-UHFFFAOYSA-N 470.436 5.741 0 40 JKAB Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1NS(=O)(=O)c1ccccc1 10371529 YGXDWONFZWAHHB-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n2)cc1 11617203 HONACIJIGBNMLL-UHFFFAOYSA-N 463.584 5.196 0 40 JKAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 11866730 ABYJSDFEGVEKJD-QHCPKHFHSA-N 483.948 5.182 0 40 JKAB CC(=O)Oc1ccc([C@]23CCC[C@@H]2C2(CCCC2)c2ccc(OC(C)=O)c(C)c2O3)c(O)c1C 12372434 XGPOIZRGNMZKFT-UFHPHHKVSA-N 464.558 5.759 0 40 JKAB COc1cc2c(OC)cccc2cc1C(=O)Nc1ccc2c(c1)ncn2[C@H](C)c1ccccc1 12401962 XLDYHDQYSXFXSS-GOSISDBHSA-N 451.526 6.068 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc32)cc1 12627290 QNPZJMQDUBHFNH-INIZCTEOSA-N 460.559 5.112 0 40 JKAB COc1cc(C(=O)N(Cc2cccs2)Cc2cccs2)cc(OC)c1Br 12753649 XSPUSEDBMNBVJX-UHFFFAOYSA-N 452.395 5.432 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)Sc1nnc(C3CC3)n1Cc1ccco1)oc1ccccc12 12783057 BGGUVCDSKPKETP-OAHLLOKOSA-N 488.569 5.824 0 40 JKAB O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)C1CCN(C(=O)c2ccco2)CC1 12898829 NUPKQDMBOAVZQP-OAQYLSRUSA-N 475.976 5.215 0 40 JKAB Cc1oc2cc(OCC(=O)NCc3cccs3)ccc2c(=O)c1-c1c(F)cccc1Cl 12914330 NJBWHDYEJAIBNA-UHFFFAOYSA-N 457.910 5.318 0 40 JKAB Cc1ccc(-c2csc3ncn(Cc4cc(=O)oc5cc(Br)ccc45)c(=O)c23)cc1 12997971 HSOQZYWCSNXEMH-UHFFFAOYSA-N 479.355 5.351 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1nsc(Cl)c1Cl)C1CCCC1 13027089 GULNDNIBCGMRRM-FQEVSTJZSA-N 498.451 6.164 0 40 JKAB O=C(COC(=O)c1cccc(Cl)c1Cl)Nc1ccccc1Sc1ccc(Cl)cc1 13141750 QTJSBHZECOZAHJ-UHFFFAOYSA-N 466.773 6.594 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O 13494551 RAXKJXDBRCNKJO-VWLOTQADSA-N 472.637 5.082 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c(C(=O)O)c1OC 13551603 HPKHBHSSRDMCPQ-NTKDMRAZSA-N 464.905 5.298 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 13623747 QQYPNDKPJDVUBU-AZUAARDMSA-N 484.482 5.250 0 40 JKAB Cc1[nH]c2ccc(F)cc2c1CCNC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 13732587 ZHNVLDUDKSZUMA-UHFFFAOYSA-N 483.587 5.494 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2Cc2ccco2)c1 13804388 ULKMNPRRGXHPLX-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccc(Cl)c2)N2NC=NC2=N3)cc1OC 13805991 HHLHMTXLWUGYLE-JWQCQUIFSA-N 472.932 5.161 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)[C@@H](c3ccco3)C2)cc1 13930188 LGZWEPOGVDNPFP-GOSISDBHSA-N 479.911 6.125 0 40 JKAB FC(F)(F)c1nc(Sc2nnc(-c3ccccc3Br)o2)c2ccccc2n1 14129550 VJRWBKSHBKWKTR-UHFFFAOYSA-N 453.243 5.612 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1 14271239 CVVNJOYHHKGKOX-UHFFFAOYSA-N 461.587 5.029 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1 14275364 KELCTJJOJNGKFY-UHFFFAOYSA-N 475.639 6.433 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCCC3)NCc1ccccc1 15014158 LYWFLXHQTLNLQP-UHFFFAOYSA-N 496.057 5.388 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCc2csc(-c3ccccc3)n2)ccc1C 15910534 NPGPTNMLUKXGJO-UHFFFAOYSA-N 492.622 5.691 0 40 JKAB CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC[C@H]2C)sc2c1CC[C@H](C(C)(C)C)C2 15946804 OMJDTVYJYGLVRT-CTNGQTDRSA-N 495.733 6.527 0 40 JKAB CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(Cl)cc21 15987226 MADIIQGSOCQSKO-MLNNCEHLSA-N 483.395 5.389 0 40 JKAB CCOc1cc(CNCCc2ccc(OC)cc2)cc(Cl)c1OCc1ccccc1Cl 16688694 QMAXQVCKPZQAKK-UHFFFAOYSA-N 460.401 6.312 0 40 JKAB COC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)nc1C 16752963 MBNZWFHZRYXYFU-FQEVSTJZSA-N 492.528 5.357 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)cc1Cl 16840637 FVMKIBYLWNSEMP-UHFFFAOYSA-N 458.974 6.242 0 40 JKAB Cc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c(C)c1 16902857 ZDUKOTOWGWWOOT-OFNKIYASSA-N 490.003 5.267 0 40 JKAB COc1ccc(NC(=O)C(C)(C)N(C(=O)C[C@H]2[C@H](c3c(C)[nH]c4ccccc34)C2(C)C)C2CC2)cc1 16949623 BAVHRWRIJAJSBH-WNCULLNHSA-N 487.644 6.023 0 40 JKAB CC1(C)CC(=O)C2(Cc3ccc(Br)cc3N3CC[C@H](c4ccccc4)C[C@@H]32)C(=O)C1 16957235 QDWDRBXQFKKLOF-PGRDOPGGSA-N 466.419 5.702 0 40 JKAB CCc1cc([C@@H](c2ccccc2OC)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 19880726 YWGLFTSQQASXSC-RUZDIDTESA-N 463.647 5.298 0 40 JKAB COc1ccc(CCC2CCN([C@@H]3CC(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)CC2)cc1 19890208 IRDYHFBHSJZVGC-JOCHJYFZSA-N 494.941 5.344 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2C)c(C)c1 20004510 ATHSHFXXZAMCQR-HSZRJFAPSA-N 471.022 5.102 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(OCCSc2ccccc2)cc1 20107915 DZFURNMMXXQYOZ-UHFFFAOYSA-N 482.605 6.040 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 20112142 ASGXCDBYTPRXSS-NRFANRHFSA-N 497.375 5.729 0 40 JKAB O=c1c(Cl)nc2cc(C(F)(F)F)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl 20218566 KDCLGNOUDJVRMU-UHFFFAOYSA-N 471.188 5.248 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CN(c4c(C)cccc4C)S(C)(=O)=O)cc3)sc2c1 20237614 HBQIWYNCKDKWHA-UHFFFAOYSA-N 479.627 5.293 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 20244162 FVXMUBPLHGMWIM-QHCPKHFHSA-N 485.378 5.615 0 40 JKAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc23)c1 20574174 VUBBWZBRSWQDSF-LJAQVGFWSA-N 499.636 5.147 0 40 JKAB CC(C)CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3 20828672 OIGYWEBWZCAWJZ-UHFFFAOYSA-N 475.683 6.144 0 40 JKAB COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(OC)c4)cc3s2)c1 20894976 BNJPDYPHXKYYOV-UHFFFAOYSA-N 479.583 5.297 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc3o2)c1 21579221 MKZVTRVEYVTTQU-UHFFFAOYSA-N 469.349 7.277 0 40 JKAB Clc1ccc(COc2ccc3ccccc3c2CNCCCN2CCOCC2)c(Cl)c1 22074040 AQGYTVMVGXJJLY-UHFFFAOYSA-N 459.417 5.538 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2OC)cc1Br 22718092 UXCYBNVPEAGCRW-UHFFFAOYSA-N 481.346 6.144 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@H]1CCCO1)c1nc2ccccc2s1 22889681 YQPLYTAWSQDGBR-OAHLLOKOSA-N 453.951 5.739 0 40 JKAB CCCCC1=N[C@@H]2Sc3c(SCc4ccc5ccccc5c4)ncnc3[C@H]2C2=C1CCC2 26464448 UFKYEFXUJBDSQO-ZEQKJWHPSA-N 457.668 7.563 0 40 JKAB O=C(c1ccccc1OCc1ccc(F)cc1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 31585045 IYLCBADPXLIZQD-SFHVURJKSA-N 498.480 5.486 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1 32127863 LHKQSFLDMLOAHN-UHFFFAOYSA-N 454.404 5.909 0 40 JKAB COc1cccc(-n2c(SCc3cccc(C)c3)nc3cc(C(=O)N4CCCC4)ccc3c2=O)c1 33078069 CPJNQJHCBJZIHA-UHFFFAOYSA-N 485.609 5.231 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1cc(O)nc(SCC(=O)Nc2cc(F)cc(F)c2)n1 33170099 HEDCFPSQOCWLEZ-UHFFFAOYSA-N 470.526 5.290 0 40 JKAB O=C(Nc1ccn(Cc2ccc(F)cc2)n1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 36617858 KNGWZAVWJKMQEA-UHFFFAOYSA-N 485.466 5.742 0 40 JKAB O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 38831318 TWAISGXNMMJOFJ-UHFFFAOYSA-N 460.449 5.118 0 40 JKAB C[C@H]1Cc2ccccc2N1c1nc2ncn(-c3cc(Cl)cc(Cl)c3)c(=S)c2c(=O)[nH]1 40385806 ZYQVQVJPZPERMH-NSHDSACASA-N 456.358 5.228 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 44899696 WIPPDRORFYOTGC-AREMUKBSSA-N 474.582 5.745 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2s1 57313352 DIGNAZLIJCLLAW-UHFFFAOYSA-N 484.990 5.685 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccsc3c2=O)c(C)c1 57488699 MNKWYPSTFVCPQO-UHFFFAOYSA-N 461.612 5.284 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(CN(C)[C@H](c2ccccc2)c2ccc(F)cc2)o1 57836194 RLQJYSDBYHRZND-AREMUKBSSA-N 454.505 6.061 0 40 JKAB COC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccccc2)N(c2ccccc2)[C@H]1c1ccccc1 58538610 VJWVYCGBFCLUBC-JDXGNMNLSA-N 460.577 6.919 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1 59507278 HUZIEXHRMOGMHX-UHFFFAOYSA-N 484.002 5.941 0 40 JKAB CCOc1ccc(-c2noc(-c3nn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)cc1OC 64950047 NJHNPGPIFZPPFT-UHFFFAOYSA-N 468.513 5.127 0 40 JKAB CCOc1cc(CNc2nc3c(-c4cccc(Cl)c4)nnn3c3ccccc23)ccc1OC 67261529 CQQUGAWYDDEJLO-UHFFFAOYSA-N 459.937 5.617 0 40 JKAB CC1(C)CC(=O)c2ccc(OCC(=O)Nc3ccc(Oc4cccc5[nH]ccc45)nc3)cc2O1 72325594 HIJOWHKIOQAZBV-UHFFFAOYSA-N 457.486 5.117 0 40 JKAB biogenic CO[C@@H]1CCC[C@@H](C(=O)N2CCC3(CC2)C(=O)Nc2ccc(-c4ccc(OC(C)C)cc4)cc23)C1 96157070 FLZCIGCPHCZKRF-ISKFKSNPSA-N 476.617 5.158 0 40 JKAB O=C1COc2ccc(C(=O)COC(=O)c3c4c(nc5ccccc35)/C(=C\c3cccs3)CC4)cc2N1 97656546 DMNMLEFJPDEXCM-ATVHPVEESA-N 496.544 5.154 0 40 JKAB CC(=O)Oc1ccc(OC(C)=O)c2c1[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 100020227 WXXSGKCXJWWKBM-KBPBESRZSA-N 464.943 5.296 0 40 JKAB Cc1ccc(OC(=O)[C@]23C(=O)Oc4ccccc4[C@@H]2[C@@]3(C)C(=O)c2ccc(Br)cc2)cc1 100196084 YNTDZWIQRRWQNG-NYMACZPPSA-N 491.337 5.255 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)[C@H](c4ccc(C)cc4)C3=C(O)C2)cc1 100426005 WOKLPIVXNLDIIP-GTYOFVGBSA-N 494.591 6.718 0 40 JKAB COc1ccccc1C(=O)Nc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2 100817165 PIZWQEBRNSTAGU-NRFANRHFSA-N 457.921 5.248 0 40 JKAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@@H]2C1=O 101187953 CICFCRFDQMHNBT-ZRBLBEILSA-N 498.457 5.035 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)[C@H]2[C@H]4CC[C@@H](C4)[C@@H]2S3)cc1 101929956 DPTHAGGFFIWJGR-WFDRNDOFSA-N 497.085 6.163 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2SCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c(Cl)c1 102276058 ZHGVFQFVFKVXML-LXZJYRNTSA-N 457.039 5.934 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ncnn4[C@H](c4cccc(Br)c4)C3=C(O)C2)c(OC)c1 102680197 VWVNZEXTQBCKGB-RCDICMHDSA-N 481.350 5.123 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(C)[C@@H](O)C[C@H]1C 169748421 BEGONBGYCMTFIR-ZYBJHKRPSA-N 458.727 5.966 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccccc1 216345406 XNICLHNNQFDNSV-HSZRJFAPSA-N 456.995 5.187 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(Cl)cc1 222474033 ZQCXFHJLERPRIF-YADARESESA-N 475.029 5.230 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 222491280 YKSUFVHQAPGIFA-JOCHJYFZSA-N 489.454 5.085 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 222789118 CMRYPFUMRHVHIB-QHCPKHFHSA-N 479.448 5.828 0 40 JKAB CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C)cc2Br)o1 222895630 PJIYXIRRAWYQEN-RTWAWAEBSA-N 456.409 5.795 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 223082612 KHMCYVZHBABYAP-XMMPIXPASA-N 456.630 5.851 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1C(C)C 223315483 TWTLIQFPRYEBPM-OAQYLSRUSA-N 486.678 5.347 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223369522 NMHAAMWNGFCUFC-FQEVSTJZSA-N 465.421 5.223 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 223389606 YKXUMVPDSQFDSK-QFIPXVFZSA-N 479.448 5.875 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223422515 GDSQHKXQFLRFSR-CQSZACIVSA-N 490.258 6.176 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223438389 VWFHNSHKHFINOQ-LOSJGSFVSA-N 485.565 5.221 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223581885 CTFTXXSENOPMNZ-FQEVSTJZSA-N 493.431 5.377 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 223699859 WYTRMVWVUYGWPZ-DEOSSOPVSA-N 452.639 5.395 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 223939295 DCTXFPMDCYRPNP-CQSZACIVSA-N 485.814 5.805 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1ccc(Nc2ccc3ccccc3c2)nc1 223980139 WRNDZDXZDJGNAC-UHFFFAOYSA-N 487.072 7.430 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224051589 KQUQCNGMGVIMDL-CQSZACIVSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224283562 ICYQHDGQSJWXBG-NRFANRHFSA-N 497.850 5.892 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 224358873 AQDCGFXPZXXJIA-MUUNZHRXSA-N 498.598 5.524 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 224384817 SUUYQONRURVRBG-SFHVURJKSA-N 479.448 5.685 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1COc1ccc(C(C)(C)C)cc1 224528144 UNESNWJRGHVBFQ-LJQANCHMSA-N 466.021 7.106 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1CSc1ccccc1 224657522 LVORKTNRZDHZNU-UHFFFAOYSA-N 479.554 5.203 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224723846 VVMNCNZEUCHKSB-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB CCOc1ccc(C(=O)Nc2c(CC)cccc2CC)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224806930 ABBVQWXTWSQPAR-UHFFFAOYSA-N 498.620 5.568 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224837383 NWVXIJIFFFWBOI-PMERELPUSA-N 482.668 5.853 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224866149 AVGWBGNIXFACLX-LJAQVGFWSA-N 484.640 5.381 0 40 JKAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c1C 224926094 ONWVKAFKEZCDBI-VXKWHMMOSA-N 469.452 5.768 0 40 JKAB COc1cc(NC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)c(OC)cc1Cl 224928641 XRFOZAFNGNOSJQ-UHFFFAOYSA-N 452.869 6.071 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)cc1Cl 224965109 WBMMTOGKGYGGJD-JWQCQUIFSA-N 475.017 6.020 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)o1 224976532 BVVDOOFUTHFNFL-DNQXCXABSA-N 467.038 6.050 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccn3C)cc2Cl)CC1 224992920 IHEKAUHFBYQNST-RPWUZVMVSA-N 466.054 5.487 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 225096848 SLHFMZZAQDGRGO-SANMLTNESA-N 466.691 5.793 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1Cl 225201050 MYIMILGEQOUOMX-QGZVFWFLSA-N 491.857 5.511 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 225341929 WEPGPSMAUNGJNH-GDLZYMKVSA-N 470.657 5.711 0 40 JKAB Cc1cccc(C2(C(=O)Nc3ccc(OCCCN4CCC(C)CC4)cc3)CCOCC2)c1 225567190 AHOOBNITCULWDA-UHFFFAOYSA-N 450.623 5.183 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1 225575633 ZTYMPPGKZVFHDG-KAYWLYCHSA-N 481.625 5.182 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 225712211 RWXSNJXHFNEGHZ-WZONZLPQSA-N 479.448 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(OC)cc1 225724027 AMAIFQXALDAAAB-AOMKIAJQSA-N 481.420 5.103 0 40 JKAB S=C(NCc1ccccc1CN1CCOCC1)Nc1ccc(CSc2ccccc2)cc1 225778028 HJLZFXJPDLLNIU-UHFFFAOYSA-N 463.672 5.298 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c2ccccc2O1 225842661 LIYIFHKWVCKFCZ-NRFANRHFSA-N 479.042 5.085 0 40 JKAB C[C@@H](NC(=S)Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1)c1ccccc1 225961905 SQMCELGIRXJQBY-HXUWFJFHSA-N 492.652 5.565 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@@H](c4nccnc4Oc4ccccc4C)C3)CCOCC2)c1 257209868 BSFJTZCUAZJAMI-HSZRJFAPSA-N 471.601 5.340 0 40 JKAB O=C(c1cccc(Cn2cccn2)c1)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257253133 JXSCFHRDSQRWPM-HSZRJFAPSA-N 479.506 5.708 0 40 JKAB Cc1ccc(Oc2cccc([C@H]3CCCN(C(=O)c4ccccc4Cn4cccn4)C3)n2)cc1 257293432 QPKSJHNCHCFVKB-QHCPKHFHSA-N 452.558 5.447 0 40 JKAB Cc1cc2cc(C(=O)N3CCC[C@@H]3c3cccc(-c4cccc(C(F)(F)F)c4)n3)ccc2o1 257322000 WEFWRTIMFZZBRX-HSZRJFAPSA-N 450.460 6.799 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)cc2)cc1 408548752 UMVZTYCBQAMWMX-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB O=C1CS[C@@H](c2ccccc2OCc2ccc(Br)cc2)N1c1ccc(Cl)cc1 408556258 JHFOVOFXLMUOLC-QFIPXVFZSA-N 474.807 6.460 0 40 JKAB O=C1CS[C@@H](c2ccc(OCc3ccc(F)cc3)c(Br)c2)N1c1ccc(Cl)cc1 408557506 OGCNDSYRJMXVMI-QFIPXVFZSA-N 492.797 6.599 0 40 JKAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)c1 408562140 NFEWHQSJUSHPOD-UHFFFAOYSA-N 485.005 5.116 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl 408606254 HXOXJBIFEOHFHK-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)o1 408637340 IQFZOWLLLFXQQR-UHFFFAOYSA-N 481.986 6.320 0 40 JKAB CC1=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(C)c(C)c3)C(=O)c3ccc(Cl)cc3Cl)C(=O)[C@H]2C1 408654955 RBHZHFSYNADJHE-CTNGQTDRSA-N 499.394 5.192 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)cc1 408671749 UNCIKWQHJRVAAN-UHFFFAOYSA-N 454.526 5.713 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408681320 HSPJZJVQKVNRNN-FUHWJXTLSA-N 477.775 5.546 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(C(C)C)cc3)cc2-c2ccc(-c3ccccc3)cc2)cc1 408723983 BRVFHFVKIIKSGZ-UHFFFAOYSA-N 471.604 7.890 0 40 JKAB Cc1sc2nc(-c3ccc(OCc4cccc5ccccc45)c(Br)c3)nc(O)c2c1C 408735278 PMCWZGYMROMGMU-UHFFFAOYSA-N 491.410 7.175 0 40 JKAB Cc1c(/C=C2\S[C](Nc3ccccc3F)NC2=O)c2ccccc2n1Cc1ccc(Cl)cc1 408819101 YFBSQSMLFIIIAO-UHFFFAOYSA-N 476.984 6.554 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 408824836 AGQPIKMZTMJYPR-UHFFFAOYSA-N 491.635 5.836 0 40 JKAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 409005282 ULDIKIJUNYFTKW-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Oc2ccccc2)cc1 409005879 XPPCDZDDHXLFLQ-UHFFFAOYSA-N 482.577 5.580 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1 409012017 HCQUNOBXLPMWCI-LBPRGKRZSA-N 452.363 5.810 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1ccccc1 409075190 PMQZXONNISBJFZ-CIAFOILYSA-N 466.896 5.160 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1 409118777 OEDOXZFLODUJOI-UHFFFAOYSA-N 491.012 6.226 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Cl)c1 409119081 PLTHYYHNOHXIEI-UHFFFAOYSA-N 475.630 8.453 0 40 JKAB Cc1cccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)c1C 409121181 WVXDBJZLSWHHDC-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 409129428 JORFXVUSADYSIH-UHFFFAOYSA-N 477.413 5.698 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 409166224 CDZYJGLEWLTEIN-WOJGMQOQSA-N 493.354 5.052 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1 409170905 XYGHVSQKKZBXLH-UHFFFAOYSA-N 497.212 5.609 0 40 JKAB O=C(CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 409179187 PSTOFFOQKNGICQ-DEOSSOPVSA-N 489.877 6.245 0 40 JKAB O=C(CN1C(=O)N/C(=C\c2ccccc2Sc2ccc(Cl)cc2)C1=O)Nc1ccccc1F 409214262 RYZQUNYLONUJSP-MOSHPQCFSA-N 481.936 5.162 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)cc(Br)c1OCC(=O)Nc1ccccc1 409270335 PKNWABMRQHULKN-UHFFFAOYSA-N 483.406 6.040 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(CNc3cc(Cl)ccc3C)cc2Br)c1 409378876 SWLQIDOHZBDGHR-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB O=C(O)COc1ccc(Cl)cc1-c1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)n1 585264549 GRAFQTJBRVZDGA-UHFFFAOYSA-N 453.325 6.036 0 40 JKAB FC(F)(F)c1nc(-c2cccc(C3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)no1 585267410 LYYKLWVDBQHEGP-UHFFFAOYSA-N 459.859 5.736 0 40 JKAB OC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2ccc(OCCN3CCCCC3)cc2)CC1 585273811 UTXYEUGMDYQUMK-UHFFFAOYSA-N 493.475 5.264 0 40 JKAB CCOc1ccc(CC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)cc1 643568223 QPOACYNJESVJKN-WUFINQPMSA-N 483.656 5.505 0 40 JKAB O=C1NCCN(C(=O)CCC2CCCCC2)CCOc2ccc(C3CC3)cc2Cc2cccc1c2 643568449 CHVDUIDVIJDMHS-UHFFFAOYSA-N 474.645 5.466 0 40 JKAB CCCn1c(SCc2nc(-c3cccc(Br)c3)no2)nc2ccc(F)cc2c1=O 669560085 BZAFFBCPMQFPAM-UHFFFAOYSA-N 475.343 5.050 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](NC(=O)c1ccc(F)cc1)C(C)C 642296 KAJLUXQRFXBWNH-JOCHJYFZSA-N 497.640 5.220 0 40 JKAB C[C@@H](Nc1nc(Nc2ccc(F)cc2)nc(SCC(=O)Nc2ccc(F)cc2)n1)c1ccccc1 680526 RTWDUUYFMIXIDK-MRXNPFEDSA-N 492.555 5.797 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cc(OC)c(OCc2ccccc2)cc1Cl 684816 KHMZGRZIQQQBFZ-VWLOTQADSA-N 492.959 5.256 0 40 JKAB O=C(Nc1ccccc1Cl)c1cc2cc(Br)cc(Br)c2oc1=O 783472 GEANACGYHCJEMA-UHFFFAOYSA-N 457.505 5.224 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1 888284 AGMYBNFTDGFDAB-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 1224474 QNSHOQITAZSMMG-UHFFFAOYSA-N 485.609 5.581 0 40 JKAB Cc1cc(C)cc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 1333733 HPKTYYHFCBTUIW-XMMPIXPASA-N 452.645 5.802 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)C3CCCCC3)cs2)cc1 1366501 YQBZAHJBEDBGCB-UHFFFAOYSA-N 461.587 5.540 0 40 JKAB CCOc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(-c3cccc(OC(C)=O)c3)cs2)cc1 1415754 GNJFIXLIYVNWRT-UHFFFAOYSA-N 473.476 6.006 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2Cc2c(F)cccc2Cl)CN1c1cccc(C(F)(F)F)c1 1424695 GIWXZAMVDXJHHP-HNNXBMFYSA-N 487.884 6.416 0 40 JKAB Brc1cc(Br)cc(NNc2cc(Br)cc(Br)c2)c1 1555421 YCIFPLPEKYSHSI-UHFFFAOYSA-N 499.826 6.176 0 40 JKAB COc1ccc(C2(c3ccc(OC)cc3)ON(C(c3ccccc3)c3ccccc3)C2=O)cc1 1612738 IFEAXJLBKALFNP-UHFFFAOYSA-N 451.522 5.511 0 40 JKAB CCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CC)cc3)c(-c3ccccc3)c2)cc1 1863787 KGSIQRMGJYKNEJ-UHFFFAOYSA-N 450.534 6.917 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)COc1ccc(Cl)cc1Cl 1944090 CBTOEUFLBRGQAZ-UHFFFAOYSA-N 478.397 6.533 0 40 JKAB CCc1ccc2oc(-c3ccc(OC)cc3)c(OCC(=O)Nc3cccc(C)c3C)c(=O)c2c1 1987748 FZQHFYJMJPFBKO-UHFFFAOYSA-N 457.526 5.665 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccc(OC)cc1 2218767 DUCZQWLLNCYXJM-UHFFFAOYSA-N 464.616 5.221 0 40 JKAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2ccc(Cl)cc2)cc1 2224281 CVWCDUBZHBJHOQ-QFIPXVFZSA-N 497.979 5.019 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2cc(C)cc(C)c2)cc1Cl 2249792 JTZGBSBYAKHWHP-UHFFFAOYSA-N 463.917 5.960 0 40 JKAB CCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3n2)cc1 2258490 ZHHYLSJKEDUYLY-STZFKDTASA-N 463.946 5.068 0 40 JKAB O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 2365907 NTUNLURRMZEDLA-UHFFFAOYSA-N 468.896 6.766 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)s1 2426736 BPSLYYUJUQXTLW-QGZVFWFLSA-N 458.326 5.264 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(Br)c4)c3)nc2c1 2594625 XQYTYHVXHGBEOC-CQSZACIVSA-N 483.793 7.677 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)c1C 2623200 KIGKMZIDDAGIBM-LJQANCHMSA-N 475.614 5.295 0 40 JKAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)Nc1ccccc1Cc1ccccc1 2623603 FNIAOXFGUPWVEV-UHFFFAOYSA-N 479.403 5.556 0 40 JKAB COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2F)CCCC4)cc1 2641454 DRZOEGVHWGETPQ-UHFFFAOYSA-N 495.601 5.205 0 40 JKAB COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(-c3nc4ccc(C)cc4s3)cc1)CC2 2645114 MOIZBDMTVRWTOM-UHFFFAOYSA-N 473.598 5.286 0 40 JKAB O=C(C[C@H]1Nc2cc(Cl)ccc2N(Cc2ccccc2)C1=O)NCc1ccc(Cl)cc1 2661463 MJFIFWJUPIYWMS-OAQYLSRUSA-N 454.357 5.027 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2ccccc2)c1 2684584 KUUAHGFTMZFODP-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB O=C(Oc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1)c1cccc(Br)c1 2888798 ZYLPFORDLVUKIY-UHFFFAOYSA-N 455.691 6.095 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2Cl)cc1OC 2916752 GMFXJWLWKMDLKP-RPBOFIJWSA-N 472.932 5.161 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)cc(Cl)c4)c3N2)cc1 3012631 XAPVBTDQQOLFOO-MSOLQXFVSA-N 469.294 6.411 0 40 JKAB Cc1c(Oc2ncc(C(F)(F)F)cc2Cl)c(=O)ccn1-c1ncc(C(F)(F)F)cc1Cl 3128581 ZZFRYTZHNLPVHN-UHFFFAOYSA-N 484.183 6.073 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 3308031 UQNYHIQFQPYSAT-UHFFFAOYSA-N 495.988 5.136 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2cn(C)c3ccccc23)sc2c1CCCCC2 3581809 NETSCMQWZQFBKJ-OAHLLOKOSA-N 456.633 5.805 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc4c(c3c2)CCCC4)c(C)c1 3635713 ZIOFMDYGMJYHRS-UHFFFAOYSA-N 479.642 6.539 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 4175750 IUKUFHLMGPNVIC-OLLUBJOZSA-N 450.575 5.864 0 40 JKAB Cc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(N(C)C)cc2)cc1 6245695 AZCDAQBJDKRFIL-IZZNHLLZSA-N 469.976 5.519 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4cccc(Cl)c4)sc3n2)cc1 6246378 NIQRVLIMPGWDGZ-UHFFFAOYSA-N 469.997 7.427 0 40 JKAB CCc1ccc2nc(-c3ccc(OC)cc3)cc(C(=O)Nc3ccc(Br)cc3)c2c1 8383375 KLSDQMWRLNBVAC-UHFFFAOYSA-N 461.359 6.488 0 40 JKAB Clc1ccc(COc2cccc3ccc(/C=C/c4ccc(-c5ccccc5Cl)o4)nc23)cc1 8398391 WNMLIILFZREKAE-CCEZHUSRSA-N 472.371 8.551 0 40 JKAB COc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)ccc1OCC(C)C 8606532 ATVYBMCROIVRMX-SANMLTNESA-N 473.529 5.164 0 40 JKAB aggregator CCCOc1ccc(-c2nonc2NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1OCCC 8867924 UJYDCCOCGTVBQT-UHFFFAOYSA-N 473.957 5.602 0 40 JKAB Cn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nnc1-c1ccccc1 8896568 XCKPODGRCWCQQG-KRWDZBQOSA-N 465.629 5.075 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(Br)cc3)c3ccccc32)c(C)c1 8927805 FVUWJJVMGCAJQJ-RUZDIDTESA-N 464.359 5.073 0 40 JKAB Cc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9236994 BEYPDSMRZMIXTB-RTWAWAEBSA-N 461.978 5.305 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238211 XZVUUZFOPGUKPB-GOTSBHOMSA-N 455.587 5.214 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(OCCC(C)C)c1)N(c1cccc(C)n1)C3=O 9281315 XHPMEARAPQWCPG-SANMLTNESA-N 468.553 5.980 0 40 JKAB Cc1cc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)sc2cc1C 9293322 VJVLMYJOBVEVEX-UHFFFAOYSA-N 455.536 5.105 0 40 JKAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc(Cl)c3)o2)CC1 9293767 HTESGNQRZUUDEQ-UHFFFAOYSA-N 451.954 5.157 0 40 JKAB CCOc1cc(-c2cccs2)c/c(=N\c2ccc(Nc3ccccc3)cc2)c2c(C)oc(C)c12 9424848 QQSGRRSISSUMEG-QCKNELIISA-N 466.606 8.153 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)n1 9431851 WQRZXZSIWPRCGW-UHFFFAOYSA-N 455.993 5.167 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)ccc1OCc1csc(C)n1 9549859 DXWPIOBKGISOMH-XMMPIXPASA-N 461.543 5.399 0 40 JKAB C[C@@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccccc1-c1ccccc1 9589467 TVTPVXWUGHNXTJ-OAHLLOKOSA-N 485.491 5.347 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2[C@H](C)N2CCCCC2)cc1 9646995 HMSSBUIYBSHABW-KRWDZBQOSA-N 486.041 5.207 0 40 JKAB COC(=O)c1ccc([C@@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1 9679148 XTXWKXXJXLVBNG-XMMPIXPASA-N 457.917 5.575 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)cc1Cl 9694985 BKNJYEBOGVLSGA-UHFFFAOYSA-N 485.414 5.045 0 40 JKAB Cc1c(Cc2ccccc2)sc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1C(N)=O 9833467 KHUZBYDYKSTAKQ-UHFFFAOYSA-N 485.634 5.540 0 40 JKAB Cc1c(Cl)cccc1-c1ccc(/C=C/C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)o1 9906339 BWZQHCUHAGUSSX-FMIVXFBMSA-N 490.346 7.417 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C)n1-c1ccc(Cl)cc1 9987477 RANSTSCJPQUCOO-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CN1C(=O)C(Sc2nnc(NC[C@H]3CCCO3)s2)=C2CCCC[C@@]21c1ccccc1Cl 9995192 OQTTTYPXQDLPAT-JLCFBVMHSA-N 477.055 5.070 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)/C=C/c4ccc(C(C)C)cc4)ccc3o2)cc(OC)c1OC 10120247 BIKPPANGSLPLHE-MDWZMJQESA-N 472.541 6.296 0 40 JKAB CC(C)(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 10372238 RIVDKYOQKGZGLI-UHFFFAOYSA-N 454.567 5.495 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)CCCS(=O)(=O)c4ccc(F)cc4)n3)oc12 10750805 CHPOBVDAGTXGAX-UHFFFAOYSA-N 488.562 5.287 0 40 JKAB O=C(CSc1ccc2c3c(cccc13)CC2)N(c1ccccc1)c1nc(-c2ccc(F)cc2)cs1 12549125 UKSXJYNDMYUNRU-UHFFFAOYSA-N 496.632 7.658 0 40 JKAB Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)NC[C@H]2CCCO2)c(C)c1 12600376 RIFLBKZPXKCMFV-HXUWFJFHSA-N 456.011 5.197 0 40 JKAB Cc1cccc(-n2c(SCc3csc(-c4ccccc4)n3)nc3ccccc3c2=O)c1C 12624550 PXCMNGCVNMGVIC-UHFFFAOYSA-N 455.608 6.418 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 12649380 KJCLZRUIVGBDLT-IRXDYDNUSA-N 454.621 5.956 0 40 JKAB Cc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H]5[C@@]6(C)CCC[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)c1 12661515 MRRXYEYSIFOGFP-UIFZEWBQSA-N 489.656 6.010 0 40 JKAB biogenic O=c1c2cc(-c3ccccc3)sc2nc(SCc2nc(-c3ccccn3)no2)n1-c1ccccc1 12866916 GUFJHVABFFWNIC-UHFFFAOYSA-N 495.589 5.852 0 40 JKAB O=C(COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1 13014362 HSERBNKESIBYNP-UHFFFAOYSA-N 480.520 5.058 0 40 JKAB CCOc1cc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)ccc1OCC(C)C 13095813 STAYDOBKGOFZPD-UHFFFAOYSA-N 475.339 5.290 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1C(=O)O[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13129129 CBVWZFQDIYELFA-AWEZNQCLSA-N 465.859 5.345 0 40 JKAB COC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498085 GLAMVUJRYWVBGG-RUZDIDTESA-N 494.588 5.050 0 40 JKAB CCN(c1ccc2sc(C(=O)N3CCCCCC3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 13609876 YVLOTNOGFCDBSX-UHFFFAOYSA-N 472.632 5.141 0 40 JKAB Fc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(Br)cc3)[nH]2)cc1Br 13617353 ZROOSUWGFADPJK-UHFFFAOYSA-N 472.155 7.075 0 40 JKAB CC(C)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13681398 UZJGUJFADDPOOC-HSZRJFAPSA-N 470.978 5.058 0 40 JKAB S=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13880382 CAGSLGCRJKEAAB-UHFFFAOYSA-N 456.442 6.097 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 14278453 IISIKXBDPRYFAR-CSKARUKUSA-N 489.362 6.948 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCC(C)C)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414927 QAXAIWKUBAOLRQ-UHFFFAOYSA-N 485.477 5.272 0 40 JKAB O=C(Nc1cccc(F)c1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 15675941 IZWTXDPVPDGPSN-QFIPXVFZSA-N 454.465 5.084 0 40 JKAB biogenic,in-vitro Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)OCc3cccc(Cl)c3)c1)C2=O 16266142 HFLWTRDPVJXMKJ-UHFFFAOYSA-N 456.885 5.354 0 40 JKAB CCOc1cc(CNCCc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1 16688615 PRXMDOHGVHPOMV-UHFFFAOYSA-N 470.407 5.768 0 40 JKAB COc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3C)c2=S)cc1 16769174 OHRXCIARQZNROV-UHFFFAOYSA-N 464.978 5.679 0 40 JKAB COc1ccc(OC)c(NC(=O)Cn2nc(-c3ccccc3)n(-c3cccc(C)c3)c2=S)c1 16769768 RSASAYWONOWDOL-UHFFFAOYSA-N 460.559 5.035 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1 16807866 JSIGLYFGWSSRNW-UHFFFAOYSA-N 482.008 7.230 0 40 JKAB O=C(COC(=O)[C@H](CC(=O)c1ccccc1)Cc1ccccc1)c1ccc(-c2ccccc2)cc1 16951587 FMPQADBPHYCLFK-NDEPHWFRSA-N 462.545 6.211 0 40 JKAB O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccc(I)cc1 19894567 TVTJDRQPLSTMNF-UHFFFAOYSA-N 471.294 5.685 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 19934477 SPINDAWIKDWDTN-LJQANCHMSA-N 456.995 5.030 0 40 JKAB Cc1cc(C)cc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)c1 20038771 YFTGDULSAKGIOA-AREMUKBSSA-N 464.631 5.402 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 20041901 NEMDEEREPJDHBX-GOSISDBHSA-N 487.021 5.196 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 20241747 DTTWCUAUAHWTSK-UHFFFAOYSA-N 450.380 5.024 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](CC)Oc3cccc(C)c3C)cc2)cc1 20329959 OZNQBLRGEJTAHO-DEOSSOPVSA-N 482.602 5.299 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2N2CCN(c3ccccc3)CC2)cc1 20382051 JPCUQBYNHDDBLZ-UHFFFAOYSA-N 478.017 5.356 0 40 JKAB Cc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C(C)(C)C)C4)c3ccccc3n2)c1 20417540 MRGJMZNHHXJKSO-LJQANCHMSA-N 497.664 6.774 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccccc3F)cc2Cl)cc1 20450128 HBQKTTSXIUBHOI-UHFFFAOYSA-N 493.025 5.252 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCCOc4ccc(C)cc4)sc3c2)cc1 20895131 WZSBSVLCHSNEPY-UHFFFAOYSA-N 450.585 6.037 0 40 JKAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(CC)cc3)=C(C)Nc3nc4ccccc4n32)cc1 20970054 SWGLBWWEKQMCGQ-AREMUKBSSA-N 452.558 5.925 0 40 JKAB Cc1ccc(Sc2cnc(SCc3cccc(C)c3)nc2C(=O)Nc2cccc(O)c2)cc1 21659874 LHNYIVMXUVTEMR-UHFFFAOYSA-N 473.623 6.495 0 40 JKAB CCc1ccc(CCOc2ccc(C[C@H]3SC(=O)N(CCc4ccc(CC)cn4)C3=O)cc2)nc1 22059147 UICSFXCWECATJX-AREMUKBSSA-N 489.641 5.072 0 40 JKAB in-vitro O=C(Nc1ccccc1Br)c1cccnc1Nc1ccc(OC(F)(F)F)cc1 22072692 SMDQMXVAGMKGGP-UHFFFAOYSA-N 452.230 5.739 0 40 JKAB CCOc1cc(CNC2CCCCCCC2)cc(Br)c1OCc1ccc(Cl)cc1 22076305 YLYVQPDMEYCWQK-UHFFFAOYSA-N 480.874 7.283 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cc1 22431312 WBTDKUGWKRNILO-QGZVFWFLSA-N 494.510 5.226 0 40 JKAB O=C(NC(=S)Nc1ccc(CN2CCCC2)cc1)c1cccc2c(Br)cccc12 22704079 YUQGRJSHXRUSCY-UHFFFAOYSA-N 468.420 5.325 0 40 JKAB O=C(Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1cccc2c(Br)cccc12 22707345 AQAWTTZAVWDCPZ-UHFFFAOYSA-N 471.310 5.655 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)s1 23545608 DORLOBSQFSOMPI-UHFFFAOYSA-N 455.590 5.145 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cccc(Br)c1 33650775 WAGZZLPFLLIAQO-UHFFFAOYSA-N 454.707 6.128 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Br)cc3)cc2Cl)cc1 33716517 WKFKAXPSROXEOR-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)COC(=O)/C=C/c3ccco3)n(-c3ccccc3)n2)cc1C 33788704 ALKFQOIJQAERRN-VAWYXSNFSA-N 455.514 5.253 0 40 JKAB CCCCc1ccc(N2C(=O)/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)SC2=S)cc1 35039352 JKQBLFJPNFPIER-KOEQRZSOSA-N 494.081 7.667 0 40 JKAB CCCCc1ccc(N2C(=O)/C(=C/c3ccc(-c4c(Cl)cccc4Cl)o3)SC2=S)cc1 35041524 FGAFUVRYSJWKJW-STZFKDTASA-N 488.461 8.002 0 40 JKAB CCCCc1ccc(NC2=NC(=O)/C(=C\c3ccccc3OCc3ccccc3Cl)S2)cc1 35042607 ZWPVJABKKKWGFB-KOEQRZSOSA-N 477.029 7.344 0 40 JKAB CCCCC(=O)O[C@H]1CC[C@H]2[C@H]3CCc4cc(OCc5ccccc5F)ccc4[C@@H]3CC[C@]12C 35361455 RWTHRPPTMAZWBT-XQZMFYDOSA-N 464.621 7.363 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)CN3CCC[C@H](C)C3)sc3c2CC[C@@H](C(C)(C)C)C3)c(C)c1 35415630 AJQGTBLRFBMPQT-PZJWPPBQSA-N 495.733 6.439 0 40 JKAB Cc1cc(C(F)(F)F)nc2sc3c(O)nc(-c4ccc(Cc5ccccc5)s4)nc3c12 36611372 IRCSZCZQZBFQME-UHFFFAOYSA-N 457.502 6.592 0 40 JKAB CCOc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCCC2)cc1 36631343 GVSMFEKRMJFHPJ-QFIPXVFZSA-N 484.394 5.070 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3nccs3)n2-c2ccc(OC(F)F)cc2)cc1 44088181 LGYDFFCZPSXMEG-UHFFFAOYSA-N 472.542 5.636 0 40 JKAB CCOC(=O)c1c(C)n(CCCOC23CC4CC(CC(C4)C2)C3)c2c1cc(O)c1ccccc12 55103847 RFVLEBZVNCCZAI-UHFFFAOYSA-N 461.602 6.361 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCc3ccc(Cl)cc3)nc3ccsc3c2=O)c(C)c1 57488650 MDIPVSFLFGAHKT-UHFFFAOYSA-N 470.019 5.126 0 40 JKAB O=C(Nc1ccccc1N1CCN(CCc2ccncc2)CC1)c1cc2c(F)cccc2s1 58312159 HCPFEDRBISWZET-UHFFFAOYSA-N 460.578 5.052 0 40 JKAB O=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)c1ccccc1SCC(=O)N1CCCC1 58434719 NHOCGQVUZAMHQC-UHFFFAOYSA-N 480.634 5.061 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccsc3c2=O)c1 67209398 MPMGRYLACSTVAS-UHFFFAOYSA-N 475.517 5.505 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)cc1 67689400 JJEPNYSQEGNBQV-UHFFFAOYSA-N 477.973 5.032 0 40 JKAB Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O 101105596 IGYJUWUTOCSWLQ-FKBYEOEOSA-N 453.325 5.353 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c3cc(Br)ccc3n2)cc1 102654347 HCEJKWOPQZQTPB-GPFNJZLUSA-N 491.473 7.342 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1Cl 102693819 UEOMMGWREDPZEA-BHIFYINESA-N 497.776 5.462 0 40 JKAB COc1cccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)c1 102706252 HYGAUVLNAWWTMG-RZUBCFFCSA-N 469.324 5.053 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102958148 OAWGIORAXWUGLV-HRLGVUPISA-N 467.418 5.349 0 40 JKAB CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 103187969 HAJUGEUHVOQGPR-BHDDXSALSA-N 484.499 5.478 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CC45C[C@@H]6C[C@H](CC(Br)(C6)C4)C5)cc3)sc2c1 104960683 OYNSVCLDJLCFGH-NNKNXWDPSA-N 495.486 7.334 0 40 JKAB O=C1S/C(=C\c2ccc(I)cc2)C(=O)N1Cc1ccccc1Cl 106682905 YNKPWFSFAZYSIN-DHDCSXOGSA-N 455.704 5.181 0 40 JKAB CC(C)(C)c1ccc2c(c1)[C@@H]1c3ccc(C(C)(C)C)cc3[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 169682565 XZSYKISTXRXTNP-KMKVIZFGSA-N 463.621 6.678 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 205703728 SDKMWTZESROTBA-DJKKODMXSA-N 480.369 5.560 0 40 JKAB O=C1S/C(=C/c2cc(Cl)cc(Br)c2O)C(=O)N1Cc1ccc(Cl)cc1 214149233 BVYTZTJIARLDMC-MKMNVTDBSA-N 459.148 5.698 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1C(C)C 223300726 PGLMMAFKSVQMMK-FQEVSTJZSA-N 480.630 5.727 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1C(C)C 223301037 RTQVUUDDSUJTMU-OAQYLSRUSA-N 494.657 6.036 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 223371759 UVFUIWUPJJWMJU-CUNXSJBXSA-N 493.047 5.582 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 223704218 RWQFMVMYQWCIBQ-HSZRJFAPSA-N 461.071 5.605 0 40 JKAB CCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 223966048 ZQWRFQIQBAIJAN-UHFFFAOYSA-N 487.021 5.129 0 40 JKAB CC1CCN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)cn2)CC1 223998382 VDHWMTHKHDNOBD-UHFFFAOYSA-N 457.087 6.160 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1 224185206 LMAZUHUTOUCTGE-QHCPKHFHSA-N 487.438 5.003 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 224200007 HFRJFVRPECWKDV-RUZDIDTESA-N 481.061 5.598 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 224202304 CITBHGNCHWGFKY-SANMLTNESA-N 463.021 5.439 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1C 224279370 MBINRCDVHAOSJH-VMPREFPWSA-N 474.633 6.819 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 224348596 XLWHZCSIZRCFIM-JWQCQUIFSA-N 469.566 5.779 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccccc1C 224374739 HTCBWWZXUZGDDL-UHFFFAOYSA-N 453.538 7.017 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 224410301 NEWWVKCSYFKYIH-QHCPKHFHSA-N 493.500 6.342 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1cccc2ccccc12 224632986 JFSIEWZCKZROOF-UHFFFAOYSA-N 455.510 5.841 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)c1 224678958 CXTQRZKHEXAJQR-HSZRJFAPSA-N 466.691 5.711 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224705395 WORSVHWVRUSAKL-AWEZNQCLSA-N 486.237 5.240 0 40 JKAB Cc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224705655 UVMVMGRWNANKOM-IBGZPJMESA-N 459.055 5.607 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224733307 ORQXRWDKGGKZSP-QFIPXVFZSA-N 452.664 5.403 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224778866 ZXHCWAOEAIDWBI-UHFFFAOYSA-N 466.603 5.200 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224814928 FQTHIOXIFNSPAU-MHZLTWQESA-N 488.603 5.212 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224822087 UBYMCLCZTKZJEP-MUUNZHRXSA-N 488.697 5.701 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1C1CCCC1 224866918 WJLRFKQCISIQNL-RPWUZVMVSA-N 467.038 6.151 0 40 JKAB CC(C)Oc1ccc(N(CCCC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)cc1 224906427 NEWBEVJCWRITNT-UHFFFAOYSA-N 480.586 5.558 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225010654 ZQXTXRNIQZBHTO-INIZCTEOSA-N 483.461 5.179 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c(Br)c1 225028718 VLXGQZIFEGPJQJ-GOTSBHOMSA-N 482.447 6.328 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1CCCNc1ccccc1 225050320 HXLNREIYKOJHCC-FTJBHMTQSA-N 459.663 5.863 0 40 JKAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COc2ccccc2)cc1 225087549 ITURUHRZRYXDAV-KAYWLYCHSA-N 497.624 5.098 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 225152269 JSIPFWGRMFSHRN-GOSISDBHSA-N 477.045 5.579 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225155903 IGLVFJORJDWLJP-MSOLQXFVSA-N 465.421 5.484 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1 225575541 ZTYMPPGKZVFHDG-SVBPBHIXSA-N 481.625 5.182 0 40 JKAB COc1ccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225667734 NUEOQJAHFYKTLV-INIZCTEOSA-N 483.461 5.177 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 225669434 UPHRZXQHSIJDMO-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 225751133 YZFYAKXECFTEEA-WZONZLPQSA-N 477.070 5.304 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CCOCC2)ccc1O[C@@H](C)CC 225777483 VHQXIYOOKBPXNZ-KRWDZBQOSA-N 459.970 5.381 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 250261082 ULRCRNDUJWDAPQ-IQGAEYHTSA-N 475.759 5.011 0 40 JKAB CCCOc1ccccc1-c1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)[nH]n1 257259604 KZBVHAWOJWUTGR-DEOSSOPVSA-N 474.536 5.561 0 40 JKAB CC(C)c1nccn1CCC(=O)N1CCCC[C@@H]1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 257281118 ONRZJEPNLYFOQN-HXUWFJFHSA-N 486.542 5.208 0 40 JKAB CCCCn1nc(-c2cc(CC(=O)O)ccc2OCCC)cc1-c1cccc(OC)c1OC 257297070 RFQYGPFFWSDZQY-UHFFFAOYSA-N 452.551 5.450 0 40 JKAB CC(C)Oc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccccc2F)O3)cc1 257333138 YAHJWHSUBHJEOM-LJAQVGFWSA-N 491.559 5.276 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc[nH]3)cc2Cl)C1 260925500 UPRBZEPTIADXAC-ZOQAYDIASA-N 466.054 5.723 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 408585230 XXSVANIAKOZQOH-UHFFFAOYSA-N 487.021 5.049 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(COc2cccc3ccccc23)n1C 408594624 IUSCAZBGDRBBEB-UHFFFAOYSA-N 452.967 5.240 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2cccc3ccccc23)n1C 408595717 MPKPDOPMVVTOLF-UHFFFAOYSA-N 452.967 5.240 0 40 JKAB O=C(COc1ccc(Cl)cc1CNc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1 408604744 DWTGKOMOFCKBFW-UHFFFAOYSA-N 470.183 6.930 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)CCc3ccccc3)ccc2Cl)c1 408606567 KTSULHPPQCTGOJ-GOSISDBHSA-N 456.995 5.200 0 40 JKAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408681789 SWACIWSIEIJDQD-UHFFFAOYSA-N 480.533 5.871 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)N4CCCCCC4)cc3)c3cccc(C)c3n2)cc1 408681904 JSIVSFSMGAWUMV-UHFFFAOYSA-N 477.608 6.787 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2ccc(C)c(Cl)c2)cc1 408693982 GLGUNIBOLMRHFY-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cccc(Cl)c3C)n2)cc1 408694662 LNBJQXDRLIUKCE-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccccc2)cc1 408696113 WGUSITMWAHFYFG-UHFFFAOYSA-N 476.536 6.378 0 40 JKAB O=C(COC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1)c1ccc(Br)cc1 408698454 PNVIFUDJNHXXIF-UHFFFAOYSA-N 496.748 5.390 0 40 JKAB Cc1ccc(NC(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1C 408736569 CTPCIIXTBUCBAA-RUZDIDTESA-N 474.557 5.061 0 40 JKAB O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc2nc(SCc3ccc(Cl)cc3)sc2c1 408749946 KALZCXUQUWSYGF-AFHBHXEDSA-N 471.003 5.703 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3F)cc2)C1=O)Nc1ccc(F)cc1 408885336 ZNBDNKCOBRHULE-XKZIYDEJSA-N 480.492 5.219 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(C)c(C)c4)C3=O)o2)cc1 408930060 RNDWYXYEMLLNOR-YDZHTSKRSA-N 474.538 5.441 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409063898 NUYILKKOKNYJLF-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Fc1ccc(COc2c(Br)cc(CNc3ccccc3)cc2Br)cc1 409117940 PNQSSRQQWXTOJL-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1c(C)cc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 409118029 YNYLMAGWRDBGRM-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409146125 ROSUAYSGYGBFPZ-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1F 409222711 DEBUZIIAIZDZEE-CIAFOILYSA-N 466.896 5.160 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O)c1ccccc1 409226106 OUWOMYXYEMXISH-JAIQZWGSSA-N 467.886 5.217 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O)Nc1cccc(F)c1 409245452 TWHQSVVPKZWVKS-GRSHGNNSSA-N 491.327 6.068 0 40 JKAB CCOc1ccc(Nc2cc(Nc3ccc(OCC)cc3)n(C(=O)c3ccc(F)cc3)n2)cc1 575443059 NWZXYTSXZSIXHD-UHFFFAOYSA-N 460.509 5.995 0 40 JKAB CC1(C(=O)N2CCC[C@@H]2c2cncc(Cc3cccc(F)c3)n2)CCN(Cc2ccccc2)CC1 585262005 TZXLXIHMNCMLRN-HHHXNRCGSA-N 472.608 5.172 0 40 JKAB CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)O)CCc4ccccc4)ccc3O2)cc1 585266675 GCBWWVFQYTWIMV-PMERELPUSA-N 471.597 5.345 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@@H](Cc2cncc(-c3ccc(-c4noc(C(F)(F)F)n4)cc3)n2)C1 585267174 LLRFAYPNXCSLSC-AWEZNQCLSA-N 475.471 5.012 0 40 JKAB Cc1sc2nc(-c3ccc(OC(F)F)cc3)nc(Oc3cccc(S(C)(=O)=O)c3)c2c1C 613524901 ZNWBSFWOXUTMQJ-UHFFFAOYSA-N 476.526 5.772 0 40 JKAB Cc1nc(C)c(C(=O)N2CCC[C@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)s1 643559176 PGSURDYXNBEPNF-DEOSSOPVSA-N 476.042 5.019 0 40 JKAB CCOc1ccc(CN2CCC3(CCCCc4ccccc4OCCN(CC)C3=O)CC2)cc1 643589735 ZCTIZPXWTGLGHJ-UHFFFAOYSA-N 464.650 5.321 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)Nc2cccc3ccccc23)C(C)C)cc1 846217 KMEHYTXHDRXZQE-HHHXNRCGSA-N 495.579 5.494 0 40 JKAB CC(=O)Nc1cccc(C2=Nc3ccccc3S[C@@H](c3ccc(Br)cc3)C2)c1 952053 QQOBSRBIRQUDPM-HSZRJFAPSA-N 451.389 6.765 0 40 JKAB CCc1ccccc1N(C(=O)C(F)(F)F)[C@H](C(=O)NC1CCCCC1)c1ccc(C)s1 1365963 GMWVHKNJHDWYRL-FQEVSTJZSA-N 452.542 5.704 0 40 JKAB COc1ccccc1C(=O)N(CCc1cccc(C)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1366601 KWBLRZICMZJAPZ-UHFFFAOYSA-N 454.570 5.347 0 40 JKAB COc1ccccc1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)NCc1ccccc1 1371098 CQXJIWDRLHPYEY-UHFFFAOYSA-N 455.558 5.066 0 40 JKAB CC1(C)N=c2cc3c(cc2N1c1ccc(Cl)cc1)=Nc1ccccc1N3c1ccc(Cl)cc1 1608429 HFSRYMCNSIJDJB-UHFFFAOYSA-N 471.391 7.235 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(C)cc4Cl)c3)nc2c1 1866315 NTXFKQGSLQCAGD-OAHLLOKOSA-N 453.369 7.876 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 2088233 BXNZVZIHBOYSMP-DGCLKSJQSA-N 494.779 5.941 0 40 JKAB CCOc1ccc(-c2nc(C(=O)NC[C@H](O)c3ccccc3)cc3c2[nH]c2ccccc23)cc1OC 2118828 KDRNCDPMMALGRQ-DEOSSOPVSA-N 481.552 5.254 0 40 JKAB biogenic O=C(/C=C/c1cccc2ccccc12)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1 2136902 DIYRUMFXPRNFGC-ISLYRVAYSA-N 457.599 5.429 0 40 JKAB CCc1ccc(-n2c(SCCOc3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 2143287 NVJLCNKEWOKFHB-UHFFFAOYSA-N 462.640 6.060 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccccc2F)N1c1nc2ccc(Cl)cc2s1 2221557 LFAPAGMIMMQXFI-FQEVSTJZSA-N 462.889 5.945 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)cc1 2354764 JJCQZPDZORZSFY-DEOSSOPVSA-N 473.956 5.860 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Br)c1)N(Cc1ccco1)C3=O 2405885 XZJCIOXRRBJGSH-FQEVSTJZSA-N 450.288 5.202 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1ncnc2scc(-c3ccc(C)cc3)c12 2422061 HXXOTDMBPMVGBF-UHFFFAOYSA-N 470.019 6.368 0 40 JKAB Clc1ccc(CSc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1 2618445 QTMCYVNNDQMBAP-UHFFFAOYSA-N 489.518 8.071 0 40 JKAB Cc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)c1 2624559 GERZYMYJFXYWQF-LJQANCHMSA-N 457.603 5.880 0 40 JKAB CC[C@H](C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1 2650913 NGEXIQIGWQKHIN-INIZCTEOSA-N 457.043 5.892 0 40 JKAB Cc1cccc(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2ccc(Cl)cc2Cl)c1 2685418 HUPQXYWOODQQRC-UHFFFAOYSA-N 475.445 6.091 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccccc1OC 2713135 OHUYRRQMIAFSKP-UHFFFAOYSA-N 499.592 5.493 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccc(C)c(C)c4)cc3-c3ccc(C)c(C)c3)n2)cc1 2733332 DBRWJVGIRIELKG-UHFFFAOYSA-N 465.622 7.572 0 40 JKAB Cc1cc(NC(=O)c2cccc(I)c2)ccc1-c1cc2ccccc2oc1=O 2736710 NLLQYIPVSIQGSK-UHFFFAOYSA-N 481.289 5.625 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 3117926 JTLVXUQBXZDVAH-UHFFFAOYSA-N 470.557 5.232 0 40 JKAB O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ccccc1Sc1ccccc1 3237121 DAWBQGDBTWKCGD-UHFFFAOYSA-N 453.972 6.501 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1 3280895 AMTIAJBYMRELII-UHFFFAOYSA-N 497.418 5.697 0 40 JKAB COc1ccc(CCNc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1 3282281 YQYMEPOTRPKVTH-UHFFFAOYSA-N 482.074 6.789 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1 3288981 VSYORFHAIARCLL-UHFFFAOYSA-N 451.950 5.839 0 40 JKAB COc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl 3311064 VCUHWJKXHQQWQM-VWLOTQADSA-N 493.003 6.241 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 3317609 UVTNZTULSFUPFV-UHFFFAOYSA-N 472.570 5.008 0 40 JKAB COc1ccc(-c2nnc(SCc3nc4ccccc4s3)n2CCc2ccccc2)cc1 3325556 DQZDLBXPKQUFGN-UHFFFAOYSA-N 458.612 6.098 0 40 JKAB COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1 3365843 FURHZGVBHWSUIM-UHFFFAOYSA-N 466.946 5.099 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)c(Cl)c1 3405816 VVQCAUWCYXLSAY-UHFFFAOYSA-N 466.969 6.074 0 40 JKAB O=C(C1CCCCC1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccs1 3654052 KRMHKZDSXPBXMF-UHFFFAOYSA-N 473.597 5.371 0 40 JKAB Cc1cc(O[C@H](C)C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)ccc1Cl 3655489 FNBWWNDKEHAEFT-OAHLLOKOSA-N 451.881 6.171 0 40 JKAB Clc1ccc2nc(-c3cccc(Br)c3)c(Nc3ccc4c(c3)OCCO4)n2c1 4794037 BXZFVHAARJTAQJ-UHFFFAOYSA-N 456.727 5.932 0 40 JKAB CCCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 5225659 XFLGLVUNNMSXPT-HXUWFJFHSA-N 474.582 5.348 0 40 JKAB aggregator,biogenic C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@@]2(C)[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C 5664339 WHWHDGKOSUKYOV-UBQCZFACSA-N 456.711 7.522 0 40 JKAB CC(C)(C)[C@H]1CCc2oc3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc3c2C1 6059781 UBJXNKMBOPWMLN-AWEZNQCLSA-N 462.409 6.147 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3ccc(CC)cc3cc2C)sc2c1CCCC2 6135382 JLWDTDDMGDPUQE-UHFFFAOYSA-N 468.644 5.953 0 40 JKAB CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 6162586 NHYNTOHUBCRTFG-QFIPXVFZSA-N 478.706 5.315 0 40 JKAB CCN(CC)CCCN(C(=O)COc1ccc(C)cc1)c1nc(-c2ccc(OC)cc2)cs1 6511292 SKJVDRSJQMIXNC-UHFFFAOYSA-N 467.635 5.271 0 40 JKAB CCCCSc1nnc2c(n1)O[C@@H]([C@@H]1CC=C(C)C[C@@H]1C)Nc1ccc(Br)cc1-2 8452856 UHCQCXZPMIPCEM-NBQZKYEYSA-N 475.456 6.316 0 40 JKAB CCOc1cc(C(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc(OCC)c1OCC 8590893 ICPQRUUNWQBGEE-HSZRJFAPSA-N 462.590 5.679 0 40 JKAB O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(CCC1CCCCC1)N2 8682606 JBVFXCQZPSHHAL-UHFFFAOYSA-N 488.432 5.030 0 40 JKAB Nc1c(C(=O)NC[C@H]2CCCO2)sc2nc3c(c(-c4ccco4)c12)CC/C3=C\c1ccco1 8687642 RLYGJKUXWYDHLJ-WCRPCQDQSA-N 461.543 5.127 0 40 JKAB aggregator Cc1ccc(C(=O)[C@H](Sc2nnc([C@H]3COc4ccccc4O3)n2C)c2ccc(C)cc2)cc1 8777255 IFBWPIGHYUWVRT-ILBGXUMGSA-N 471.582 5.661 0 40 JKAB Cc1ccc2c(CC(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCC4)coc2c1C 8846009 PDPANWDWLMIEHP-UHFFFAOYSA-N 459.571 5.106 0 40 JKAB COc1ccc2oc(-c3ccccc3)c/c(=N\c3ccc(S(=O)(=O)Nc4ccccn4)cc3)c2c1 8847676 DZQOSKSANLNGQO-RMLRFSFXSA-N 483.549 5.537 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OCc4ccccc4)c2)N3)C1 8920327 HIRUOBUALFPGOE-CPJSRVTESA-N 460.643 7.297 0 40 JKAB CCc1nnc(NC(=O)c2sc3nc(-c4cccs4)cc(-c4ccc(F)cc4)c3c2N)s1 8934356 DHEUWNKSVTZFLY-UHFFFAOYSA-N 481.603 6.079 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 9109925 LVRXXRJEVITDOM-AWEZNQCLSA-N 471.604 5.131 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)n1 9193050 MOCUXFLUFUONJB-QHCPKHFHSA-N 489.369 6.132 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)cc1Cl 9238249 PEOZENRLLPXROZ-RTWAWAEBSA-N 461.978 5.305 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(COc4ccc5ccccc5c4)nc3c1[C@H]2c1ccccc1 9281057 HTNRLZPWMSNAMH-SANMLTNESA-N 472.504 5.848 0 40 JKAB O=c1c2cc(Br)ccc2n(Cc2ccccc2Cl)c(=O)n1-c1ccc(Cl)cc1 9287176 NABGPJPKZXVMKN-UHFFFAOYSA-N 476.157 5.270 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1 9295265 OESJLTBEJQLPIS-BJKOFHAPSA-N 489.576 5.011 0 40 JKAB C[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N1CCC(C(=O)Nc2ccccc2O)CC1 9336300 RWXSEXNJKQUCOD-LJQANCHMSA-N 475.614 5.221 0 40 JKAB Cc1nn2c(SCc3ccc(Cl)cc3Cl)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 9345332 KFFZMIKETNHAIM-UHFFFAOYSA-N 490.887 8.255 0 40 JKAB O=C1CN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1 9354631 UTGZHVJXSLYHFK-NRFANRHFSA-N 455.739 5.286 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CCCOc3ccc(C(C)=O)cc3)cc2)cc1 9403505 YBIJGLGBKVRWRB-UHFFFAOYSA-N 460.530 5.338 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1-c1ccccc1 9442373 BONCXXCTMMFNMC-UHFFFAOYSA-N 458.465 5.585 0 40 JKAB Brc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)cc1 9462412 GMGICLIWTLFINN-PZJWPPBQSA-N 485.179 5.849 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@@H]2C)cc1 9492328 UYMWPGBBZUJYKW-LAUBAEHRSA-N 463.607 5.415 0 40 JKAB Cc1nnc2c(Nc3ccc(Br)cc3)nc3ccc(C(=O)c4ccccc4)cc3n12 9561355 DVYNGGAUFKRBLZ-UHFFFAOYSA-N 458.319 5.323 0 40 JKAB COc1ccc(OCc2nnc(S[C@H](C)C(=O)N(C)c3ccccc3)n2-c2ccccc2F)cc1 9645360 WQXZCZIYGSIQQP-GOSISDBHSA-N 492.576 5.138 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)N1CCC(Cc2ccccc2)CC1 9729032 QOCHLLSUEULFGU-GOSISDBHSA-N 464.610 5.381 0 40 JKAB CS(=O)(=O)c1ccc(NC(=O)Cc2csc(-c3cccc(Oc4ccccc4)c3)n2)cc1 9812533 WFOSSSPZHJUSPS-UHFFFAOYSA-N 464.568 5.187 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccc(CC)cc1 9908183 JQVWCGVWLWEKHB-VWLOTQADSA-N 483.999 6.499 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc(F)cc2)cc1 9939515 JQGOJEGSRZTWRF-UHFFFAOYSA-N 487.556 5.623 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C(C)C)cc2)c2sccc23)c1 9969238 KEJSBHXGLGCNEP-UHFFFAOYSA-N 477.615 5.656 0 40 JKAB CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 12584341 OUWDMUJQWIRZSJ-UHFFFAOYSA-N 490.610 6.051 0 40 JKAB Cc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)Cc3ccc4ccccc4c3)nc12 12663832 GMDJCDFKFHEXQT-UHFFFAOYSA-N 457.986 6.582 0 40 JKAB CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]3CC=C4[C@@H]5C[C@](C)(CO)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 12726000 CZWBKSDPBWNHGO-KDKPKVLESA-N 472.710 6.206 0 40 JKAB biogenic,in-vitro COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1 12816734 QAKIZMSRLOMMTI-CSKARUKUSA-N 468.903 5.103 0 40 JKAB CCCc1ccc(-c2csc(NC(=O)CSc3nnc([C@@H](C)Oc4ccc(F)cc4)o3)n2)cc1 12851111 FSWVIVLDKWKFHP-OAHLLOKOSA-N 498.605 6.156 0 40 JKAB CC(C)(CNc1ncc(C(F)(F)F)cc1Cl)Sc1ncc(C(F)(F)F)cc1Cl 12856126 SWYVTOYLJXPKNS-UHFFFAOYSA-N 464.262 6.804 0 40 JKAB Cc1nc(Cc2nnc(SCC(=O)N3c4ccccc4SC[C@@H]3c3ccccc3)o2)cs1 12999206 AJQGPQHUHFGWTA-LJQANCHMSA-N 480.640 5.398 0 40 JKAB COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)c2ccc(O)cc2O)cc1 13011700 UQZCNHBCROVBPP-NBVRZTHBSA-N 481.504 5.181 0 40 JKAB Cc1ccccc1CCN(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13024922 MKWUBOIZGNWIMR-RUZDIDTESA-N 464.993 5.726 0 40 JKAB CCOc1ccc(CN(C)C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1OC 13096372 FFYZPSOSGNGWAY-UHFFFAOYSA-N 456.007 6.312 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498439 BRRZYYVABVPRQX-RUZDIDTESA-N 462.642 5.334 0 40 JKAB COCc1nn2c3c(cnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@@H](c1ccc(C(C)C)cc1)C3 13638453 KBCXULZKKMCOIC-NRFANRHFSA-N 485.584 5.596 0 40 JKAB Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3nc4cc(Br)ccc4s3)sc2n1 13739445 JXNSHTJFMBRRJV-UHFFFAOYSA-N 487.326 5.830 0 40 JKAB COc1cccc(-c2nn(Cc3cc(C)ccc3C)c(-c3cccc(OC)c3)c2Br)c1 13960492 FLTZFPHZBPUHSX-UHFFFAOYSA-N 477.402 6.662 0 40 JKAB Cc1cc(-c2ccc(NC(=O)CCC3CCCCC3)c(C)c2)ccc1NC(=O)CCC1CCCCC1 13968902 AMSWQSSJDCMACR-UHFFFAOYSA-N 488.716 8.568 0 40 JKAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 14126520 ZNHVTXGNMHEXML-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)ccc1Cl 14154072 PQTKVUZLEUMJSG-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cc(Br)ccc3Cl)n2)cc1OC 14272487 QBOUPXMYGBGPAT-UHFFFAOYSA-N 453.745 5.496 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 14272769 ADJYFRIFBOURJK-YRNVUSSQSA-N 465.384 6.811 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1cc2ccccc2o1 15018955 VHBRETLXJFGXGE-UHFFFAOYSA-N 485.407 5.821 0 40 JKAB CC[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cc(Br)c(O)c(Br)c2)N3)C1 15945421 NQZWQEZWWZMJIX-VPTHRUTESA-N 486.229 5.923 0 40 JKAB O=C(COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)Nc1ccc(Cl)cc1C(F)(F)F 15979656 BSRXGHGOEBESSR-PHBHNISSSA-N 491.937 6.379 0 40 JKAB CCOc1cc(CNCCc2ccc(F)cc2)cc(Br)c1OCc1ccccc1F 16688726 CKUJMCGNEBGSNU-UHFFFAOYSA-N 476.361 6.037 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nccn2nc(-c3cccc4ccccc34)cc12 16840666 BWVNJPXFJLRIIV-UHFFFAOYSA-N 454.555 5.679 0 40 JKAB O=C(Oc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1 18244600 CSIIJKOWRCATDR-VOQZNFBZSA-N 494.374 6.286 0 40 JKAB Cc1onc(-c2ccccc2)c1C(=O)NCCCCCCNC(=O)c1c(-c2ccccc2)noc1C 20294688 WAEDENGOZYTGKV-UHFFFAOYSA-N 486.572 5.334 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1)c1ccc(C)cc1 20457220 SPBDFDHKCAEJNN-QFIPXVFZSA-N 456.995 5.639 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccc(OC)cc1 20493630 UDWAYVZZSODJSH-HSZRJFAPSA-N 466.603 5.302 0 40 JKAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 20889383 LTEGXTJPSRDRPE-UHFFFAOYSA-N 456.951 5.097 0 40 JKAB CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccccc1 21312858 WJYVTYPOYOMKQD-XMHGGMMESA-N 475.932 5.302 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1cc(Cl)ccc1Cl 21576889 VHFVRXRPKWBVRO-UHFFFAOYSA-N 494.378 5.954 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3)nc2c1 21595916 PWOACUVNDXGRKM-PHKMIBKXSA-N 462.549 7.920 0 40 JKAB Cc1cccc(-c2noc(CSc3nc4c(oc5ccccc54)c(=O)n3C3CCCC3)n2)c1 21657927 VXASNTFFIUVTOC-UHFFFAOYSA-N 458.543 5.909 0 40 JKAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1CSc1nc2ccccc2n2c(C(C)C)nnc12 21658029 LGZFOMRMQUJADG-UHFFFAOYSA-N 473.602 6.444 0 40 JKAB CC[S@@](=O)c1ccccc1C(=O)O[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1 22227676 FGYZYZRWDMZEAH-UVDDSOTQSA-N 455.963 5.313 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)COc4ccc([C@H](C)CC)cc4)ccc3Cl)nc2c1 22571644 SJABZRZHBOFCGL-QGZVFWFLSA-N 462.977 7.242 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cc3ccccc3o2)cc1 22580082 CHTJJOSCJNKPLR-UHFFFAOYSA-N 468.336 6.763 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)cc1 22715764 SXODBJPFROQHCE-INIZCTEOSA-N 479.374 6.788 0 40 JKAB COc1ccc2nc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)sc2c1 22741403 VVMJMPAXBXRDDZ-JXMROGBWSA-N 484.002 6.053 0 40 JKAB FC(F)(F)c1cnc(N2CCN(c3nc(-c4ccncc4)nc4ccccc34)CC2)c(Cl)c1 23078358 SUAXNDRFJMMWJT-UHFFFAOYSA-N 470.886 5.086 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 28539333 IYNWZJIUHGFINA-UHFFFAOYSA-N 494.392 7.287 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(OC)cc4)c3)nc2c1 32125275 FIFZPLKWEHBHTD-MRXNPFEDSA-N 464.949 6.688 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(C)cc3)cc(OCC(=O)Nc3cccc(OC)c3)c2c1 32985860 WATCWENFBAUYAW-UHFFFAOYSA-N 470.525 5.413 0 40 JKAB Cc1cccn2c(=O)cc(CSc3ccccc3NC(=O)COc3cccc(C(F)(F)F)c3)nc12 33026075 PPCHPNIOGYEIPB-UHFFFAOYSA-N 499.514 5.332 0 40 JKAB Cc1ccc(C)c(NC(=O)CCc2nc(CSc3nc(-c4cccs4)cs3)no2)c1 33087444 PEAYQSVEENNAOF-UHFFFAOYSA-N 456.618 5.735 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1ccccc1 33362736 HOSGCVWZFOOMCG-OYKKKHCWSA-N 497.975 6.693 0 40 JKAB CN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(Cl)c1)C(c1ccc(C(C)(C)C)cc1)=N2 35397154 XDFRQOACWZKRAC-UHFFFAOYSA-N 483.081 5.633 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3F)c(Cl)c2)cc1 38756151 NSWTYPYYEMJRIW-UHFFFAOYSA-N 497.773 5.603 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2-c2ccccc2F)cc1 41104845 KYNLCPINGYCCOQ-UHFFFAOYSA-N 482.378 6.119 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)CCCN2C(=O)c1ccccc1F 46079077 YOFHRSXKKJKQEB-UHFFFAOYSA-N 453.311 5.434 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317338 YGGDLOIAKKLCCC-UHFFFAOYSA-N 486.937 5.700 0 40 JKAB C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](C=C[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)(OC2=O)[C@H]13 67902771 UVBLDLGZDSGCSN-RUOWOPRNSA-N 454.695 6.540 0 40 JKAB biogenic,in-vitro C[C@H](COC(=O)[C@H](C)c1ccc(-c2ccccc2)c(F)c1)c1ccc(-c2ccccc2)c(F)c1 68605519 LGFXUQRYSFMSGQ-NHCUHLMSSA-N 456.532 7.749 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CC(O)(C(F)(F)F)C(F)(F)F 95680475 OHKBOEWLASAFLW-OCVRYPSCSA-N 484.521 5.533 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@@H]1SC(Nc2ccccc2)=C(c2nc3ccccc3s2)C1=N 101721148 LWYDPGRQTYLOHQ-JOCHJYFZSA-N 491.041 6.813 0 40 JKAB CC1(C)CC[C@@]23CC[C@]4(C)[C@@H](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O 105367690 BVJDDPRBYGBPKD-OOURDANISA-N 456.711 6.764 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OCC 106717898 GVFIIJVNITXBKR-BKUYFWCQSA-N 480.413 6.808 0 40 JKAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1Br)c1ccc(Br)cc1 107407407 MYYGIMQVOQPGNX-UHFFFAOYSA-N 459.081 5.031 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc4ccccc34)cc2)cc1C 107685552 GCIFIYCVISKSEB-UHFFFAOYSA-N 460.555 5.275 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1C 108247837 WFNWASRKLURHHS-UHFFFAOYSA-N 462.958 5.857 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCS5 118936330 AEUFAZYUGSISNO-AYYSHVSUSA-N 472.823 9.124 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)cc1C 139074791 BWUXUILRIUAMIX-UHFFFAOYSA-N 497.016 6.009 0 40 JKAB O=C(O)c1ccc(CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)O)cc3s2)cc1 140268251 NZZVLIRIKNOWJU-IAGOWNOFSA-N 470.572 5.116 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2Cl)C1=O 214100687 BGMNPUBENDDGQU-WOJGMQOQSA-N 466.784 6.128 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2ccc(C)cc2)cc1 222841855 XNKPJUSDYMNYHA-UHFFFAOYSA-N 490.650 5.382 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 222868324 OAXOOJGROKIAQB-MUUNZHRXSA-N 486.656 5.311 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 222929694 SKNBFMWZUFYWGB-MRXNPFEDSA-N 499.866 6.138 0 40 JKAB C[C@H](Oc1cccc2c1CCCC2)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 223029867 ZOTVHPTYBVQORI-FQEVSTJZSA-N 470.613 6.521 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 223262731 GBWGUSFDRUGZCP-LJAQVGFWSA-N 470.657 5.827 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)COc2ccc(Cl)cc2Br)cc1C(C)C 223328106 FUQFPKUXOHXHFS-AWEZNQCLSA-N 454.792 5.799 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 223370633 CJCINNXJHBYHLC-VAVYLYDRSA-N 470.657 5.709 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 223371352 VHPWAWAOYJJXGA-SHQCIBLASA-N 472.629 5.237 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 223855653 XZTKKBMEALAZBW-LJQANCHMSA-N 464.993 5.348 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 223896404 OWSPZWAVMCJAPD-QFIPXVFZSA-N 499.479 6.089 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223911956 ODGZSJALSZDASS-LOSJGSFVSA-N 484.581 5.283 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 223988553 UDDAEKUEWPCUJS-LOSJGSFVSA-N 486.622 5.961 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1 224414056 QTBWNKMFQVYZAQ-VWLOTQADSA-N 493.445 5.158 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224416526 MUDFGCTUVHCWCI-LJQANCHMSA-N 477.476 6.239 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 224526232 GNYPNPKHCVFQJB-JOCHJYFZSA-N 497.850 5.892 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1ccc2ccccc2c1 224645235 WISRTSMBBGGPJZ-UHFFFAOYSA-N 496.607 5.789 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224812923 HWFZLDHSRBWKGL-HHHXNRCGSA-N 493.047 5.500 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 224855448 NHAULYPNPADVIV-HSZRJFAPSA-N 472.488 5.612 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224898402 ZTWNIDPPSUYFSL-SFHVURJKSA-N 461.433 5.711 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224902566 SPWURVAPVKOYCZ-VWLOTQADSA-N 479.020 5.192 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)ccc1F 224912150 QLLIHRDNZWAQJK-RPBOFIJWSA-N 477.992 6.928 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)ccc1Br 224918594 YZQDIAWWXSZIFE-ZWKOTPCHSA-N 464.841 6.045 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224971009 HHVWKUKVCGNWFB-HSZRJFAPSA-N 495.516 5.849 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)s1 225120909 DENBRCUSRLBBEK-LEWJYISDSA-N 471.051 5.877 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 225125427 VQRORXIAIJADOD-FQEVSTJZSA-N 495.845 5.123 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 225138721 FYIBLMCGOCWKJR-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 225160902 JYMPFIUKVBARTH-JOCHJYFZSA-N 477.048 6.196 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225288568 YOAQDIYJPYHKMF-AREMUKBSSA-N 497.466 6.092 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 225309260 HQBVTKZWBDJHES-QHCPKHFHSA-N 495.516 6.177 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(C)cc1 225316977 YCHRGWIHKZUJDX-MHZLTWQESA-N 480.649 5.419 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 225352385 MZSWSCIHXGGHBU-UIOOFZCWSA-N 498.608 5.535 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1 225353357 NZHNTSWOQGOFOY-VWLOTQADSA-N 452.664 5.219 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225390364 NOQVFGRCXGWIDM-GDLZYMKVSA-N 486.631 5.766 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225645585 WXYWGXBCFWTPEP-HXUWFJFHSA-N 497.466 6.457 0 40 JKAB CC[C@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccc(OC)c(OC)c1 225720491 YZBWLYARPHETPN-DEOSSOPVSA-N 490.669 6.670 0 40 JKAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)Nc1ccccc1Sc1ccccc1 225742132 AUOSJGHPWROMCY-UHFFFAOYSA-N 465.372 5.554 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225747646 FTEDPJNZYRKSPF-MUUNZHRXSA-N 456.630 5.340 0 40 JKAB O=C(N[C@@H]1CC2(CCCCC2)Oc2ccccc21)/C(=C/c1ccco1)NC(=O)c1ccccc1 225788231 ADVQBLVPOQTGIO-UDJLBMROSA-N 456.542 5.393 0 40 JKAB CCOC(=O)c1cc(I)c(OCc2ccc(Cl)c(Cl)c2)c(OCC)c1 226327291 NEFFGBTXPPZTON-UHFFFAOYSA-N 495.140 5.752 0 40 JKAB COC(=O)C1=C(O)[C@@H](C)[C@@H]2CCC3=C(CC[C@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@]34C)[C@@]2(C)C1 253617201 NQSZYDLBIXCGJZ-QQFFMYMESA-N 470.738 8.403 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@@H]1CC[C@H]([C@H](C)CCC(=O)C(C)C)[C@@]1(C)CC3 253617219 NVWMIQWFSQRHGX-YIEKCQQMSA-N 470.738 7.919 0 40 JKAB COc1cccc(CC(=O)OCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)c1 254708100 WGNFHYMJXSCACE-KHJRJZONSA-N 494.591 5.604 0 40 JKAB O=C(c1ccc2ncccc2c1)N1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 257203774 ARPINNHMWWXOLB-NRFANRHFSA-N 461.487 6.335 0 40 JKAB Cc1ccc2nc(O)c(CN(Cc3ccccc3)C(=O)COc3c(Cl)cccc3C(=O)O)cc2c1 257233952 GRMGOYGRJTUQSM-UHFFFAOYSA-N 490.943 5.208 0 40 JKAB CC(C)(C)OC(=O)N1CCC2(CC1)CO[C@H]1c3cc(Br)ccc3OC(C)(C)[C@@H]1C2 257240612 HUHYKSICYNSHIF-MJGOQNOKSA-N 466.416 5.715 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3ccc(-c4scnc4C)nc3)o2)c1 257268439 MLRTXWOOSJCNOC-QHCPKHFHSA-N 474.586 5.468 0 40 JKAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCC(=O)O)CCc3ccccc3)ccc2O1 257270527 MUQCAAJPWDPXPM-MUUNZHRXSA-N 495.978 5.575 0 40 JKAB COCCOc1ccc(C(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)cc1 257272392 NCFPHEJACHYMSF-QFIPXVFZSA-N 473.495 5.488 0 40 JKAB CC(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)C[C@H](Cc2cncc3ccccc23)C1 257309806 UCLLPSQUMBJCMT-HSZRJFAPSA-N 463.581 5.065 0 40 JKAB CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 263609947 VQLULFBGTFJDEB-HGAPJTHLSA-N 454.739 8.372 0 40 JKAB biogenic CCCCc1ccc(NS(=O)(=O)c2ccc(OCC)c(NC(=O)c3ccccc3)c2)cc1 408557965 PDUXHKDAQOGYKZ-UHFFFAOYSA-N 452.576 5.481 0 40 JKAB COc1cc(CNc2ccc(Br)c(Cl)c2)cc(I)c1OC 408557966 QZZKVDIPHUWDPJ-UHFFFAOYSA-N 482.543 5.336 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(NC(=O)c4ccccc4)c(C)c3)ccc21 408626288 VUOZWYUQZHWVBA-UHFFFAOYSA-N 483.593 6.176 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C/c2ccc(OCC(C)C)cc2)C(=O)O)n[nH]1 408631560 KHYAMPOYDKOHOA-VXLYETTFSA-N 459.955 5.386 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cccc(Cl)c3Cl)C(=O)O)n[nH]2)c1 408634310 UDJUKGNWJCVCQI-NVNXTCNLSA-N 452.319 5.014 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(C)c(Cl)c3)nn2-c2cc(Cl)ccc2C)c1 408697597 IIZVXAQTRXEVRG-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2cccc(Cl)c2)cc1 408697682 KZFPCUMFLFYIKZ-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc2sc(C(=O)N3CCCCC3)cc2c1 408713093 KBZJTNKQVZYCSW-UHFFFAOYSA-N 472.632 5.460 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)cc1 408749602 IACMHMLIFXCAQK-HDICACEKSA-N 465.600 5.015 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc(Cl)c1O 408810237 ILLOEIGPIGFPHN-APUJPAGKSA-N 458.003 6.108 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409003663 JHNROHAZUIVFHR-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)Cc2ccccc2)c(C)c1 409060131 TWSBYEVOSRWNCN-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB O=C1Nc2ccccc2S/C1=C\c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 409105677 NWXPILCFBXDJBF-MTJSOVHGSA-N 472.791 6.767 0 40 JKAB CCCOc1c(I)cc(CNc2ccc(C)c(Cl)c2)cc1OCC 409109364 CFRMUZHQNZWMGT-UHFFFAOYSA-N 459.755 6.053 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3c(C)cccc3C)n(-c3ccc(C)cc3)c(=O)c2c1C 409121972 WGJNDSRLJAEOOE-UHFFFAOYSA-N 477.655 5.974 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)N1Cc1ccccc1 409236810 HFYDTWHHANFTCL-CIAFOILYSA-N 487.770 6.319 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409323664 OYPTVLQCYNEYOL-UHFFFAOYSA-N 468.594 5.306 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1 409362671 FZIRAGYIJPBHKJ-UWOKGBPVSA-N 458.967 5.501 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccc(OC)cc1 409363414 WAKMMYMSIYRKEO-UHFFFAOYSA-N 475.412 5.084 0 40 JKAB Cc1cc(C)c(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 409388690 NFQQDAUDKNEKSM-UHFFFAOYSA-N 474.985 5.234 0 40 JKAB CCC(C)(C)c1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(C(C)(C)C)cc3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264593 JNEMHVCENODWJJ-CFBHAYGYSA-N 494.672 7.069 0 40 JKAB CCOc1ccc(CC(=O)N2CCCCN(CC)C(=O)c3ccccc3OC[C@@H]2CC(C)C)cc1 643582652 DOIYKTHSTXXPHZ-DEOSSOPVSA-N 480.649 5.206 0 40 JKAB CCN1CCCCCCN(C(=O)CC2CCCC2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582663 FTVZDFJSXRXZHR-DEOSSOPVSA-N 456.671 5.925 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)c1cnc2ccccc2c1 643583603 COLNWHCESKWLIT-VWLOTQADSA-N 487.644 5.817 0 40 JKAB CC(=O)Oc1ccc2c(c1)O[C@@]1(c3ccc(OC(C)=O)cc3OC(C)=O)CCC[C@H]1C21CCCC1 630101 FFWRICQTHUAKHI-XTEPFMGCSA-N 478.541 5.362 0 40 JKAB NC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccc(Cl)cc1Cl 668635 GSSSAFBPHQBUDF-UHFFFAOYSA-N 455.750 5.492 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)sc2c1CCCC2 783261 KHBNOJCMIONJGY-UHFFFAOYSA-N 480.615 5.039 0 40 JKAB O=C(CSc1nc(-c2cccc(Br)c2)n[nH]1)Nc1c(Cl)cc(Cl)cc1Cl 852494 ZMRCHIADZDNZJB-UHFFFAOYSA-N 492.613 5.925 0 40 JKAB O=C(CSc1nnc(CNc2cccc(Cl)c2)o1)N(c1ccccc1)c1ccccc1 892504 VUGFRYFTLBWPMH-UHFFFAOYSA-N 450.951 5.792 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2Cc2ccccc2)cc1 899489 HPRSRPNXVWPDRQ-UHFFFAOYSA-N 458.587 5.253 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccc(N)cc2)cc1 930584 WIVUPSZLTFMXQT-UHFFFAOYSA-N 483.519 5.575 0 40 JKAB O=C(O[C@@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2N=C1O)c1cccnc1 1293850 ZENQGCMNLNVVLW-FQEVSTJZSA-N 470.710 5.120 0 40 JKAB CCc1cc([C@@H](c2ccc(SC)cc2)N2CCOCC2)c(NC(=O)c2ccccc2)s1 1298697 CGGKEFHFHPIAEE-HSZRJFAPSA-N 452.645 5.706 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(C(=O)Cc2cccs2)c2ccccc2C)cc1 1354032 ZYSFKCATFZAKHY-NDEPHWFRSA-N 484.621 5.699 0 40 JKAB COc1ccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)Nc2ccc(F)cc2)cc1OC 1378276 XCEJMDWXKAAIHI-UHFFFAOYSA-N 489.547 5.270 0 40 JKAB O=P(Nc1cccc(C(F)(F)F)c1)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 1839681 UZJRUEZVJDPCMT-UHFFFAOYSA-N 462.191 7.690 0 40 JKAB O=C(Oc1ccc(OC(=O)c2ccccc2Br)cc1)c1ccccc1Br 1860908 WQETVYLQPCSDNN-UHFFFAOYSA-N 476.120 5.650 0 40 JKAB COc1ccc(-c2nc3ccccc3c(C(=O)N(Cc3ccccc3)Cc3ccccc3)c2C)cc1 2081893 PLYJCISSQJIRKQ-UHFFFAOYSA-N 472.588 7.061 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](NC(=O)OCc3ccccc3)c3ccccc3)ccc12 2094781 DFHCAYLTFSNXPS-MHZLTWQESA-N 499.563 6.017 0 40 JKAB biogenic CC[C@]1(C)Cc2c(sc3nc(SCc4ccccc4)n(-c4ccc(OC)cc4)c(=O)c23)CO1 2115870 UENDPOJZLZJZOA-AREMUKBSSA-N 478.639 5.990 0 40 JKAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@@H](C(C)(C)C)C3 2183464 HDLFPYLWKXKXDG-QGZVFWFLSA-N 470.660 5.313 0 40 JKAB CCOc1cc2c(cc1OCC)[C@H](c1ccccc1)N(c1ccc(Br)cc1)C(=O)C2 2213330 IIZMZSJQRGZWCQ-VWLOTQADSA-N 466.375 5.925 0 40 JKAB Cc1cccc(-n2c(SC/C=C/c3ccccc3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)c1 2247121 YQZBRMYYMFGNBV-ZRGXPQFDSA-N 488.678 6.658 0 40 JKAB O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1ccc(Cl)c(Cl)c1 2259835 UYGGOOIYJJOUBO-UHFFFAOYSA-N 472.759 6.053 0 40 JKAB O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1)c1ccc(I)cc1 2315657 WGOPWFDPKHXLRW-UHFFFAOYSA-N 482.321 5.137 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1 2626838 XUSKKBLCCYLWQE-MHZLTWQESA-N 490.588 6.784 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 2664369 OVCBVGVCQBWLDD-IRXDYDNUSA-N 455.603 5.273 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(C)c5)[C@@H](C)C4)ncnc32)cc1 2714381 IXWYDMQNVRFVIN-DEOSSOPVSA-N 473.624 6.419 0 40 JKAB CCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1cccc(C(F)(F)F)c1 2718181 PJJZNPRVXRWZEK-FQEVSTJZSA-N 482.568 5.375 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3c([nH]c4ccccc43)c2=O)c1 2720730 JANQGLISLSYGFJ-UHFFFAOYSA-N 484.581 5.223 0 40 JKAB Cc1ncc(CO)c2cc(C(=O)Nc3ccccc3Cl)/c(=N/c3cccc(Br)c3)oc12 2955246 OJKVIAPDNGLRJA-VYIQYICTSA-N 498.764 5.529 0 40 JKAB COc1cc(C(=O)COC(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)cc2)cc(OC)c1OC 3250621 SHJOITYZMCJAPY-UHFFFAOYSA-N 492.568 5.629 0 40 JKAB Cc1ccc(C)c(NC(=O)Cc2sc(-c3cccnc3)nc2-c2ccc(Br)cc2)c1 3262953 CLIKKZYVBKAHCQ-UHFFFAOYSA-N 478.415 6.433 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)sc2c1CCCC2 3278753 HBDYYCIZFHJHNN-UHFFFAOYSA-N 487.593 5.325 0 40 JKAB Cc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)cc3)sc2c1 3306268 ORBDHWRGXVDXLH-UHFFFAOYSA-N 492.409 5.965 0 40 JKAB Cc1ccc(-n2nc(C)c3c(C(=O)NN4[C@H](C)CCC[C@H]4C)cc(-c4ccccc4)nc32)cc1 3352342 QMZIEJWSZCFWDM-WOJBJXKFSA-N 453.590 5.612 0 40 JKAB COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)c1OC 4768015 XKMMRWLHVJACFM-RUZDIDTESA-N 468.557 5.598 0 40 JKAB Cc1c(C(=O)C[C@@H]2OC(=O)C(Cl)=C2Cl)c2ccccc2n1C(=O)Nc1ccc(Cl)cc1 5664370 UPQOPMICYJKLDT-KRWDZBQOSA-N 477.731 5.871 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)c1 5946330 HEWSGBYMHXLAEX-UHFFFAOYSA-N 461.612 6.269 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCCC2)c(C)c1 6443320 HMMZIYWABAJLHO-UHFFFAOYSA-N 452.620 5.285 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2-c2ccccc2)cc1Cl 6443455 AYYWUABZJHSYEX-UHFFFAOYSA-N 492.048 6.189 0 40 JKAB CN(C(=O)CSc1ncnc2scc(-c3ccccc3)c12)c1nc(-c2ccccc2)cs1 6878776 KYWMZDQYJCPMIF-UHFFFAOYSA-N 474.636 6.237 0 40 JKAB CCCCSc1nc2ccc(NC(=O)c3sc4nc(-c5cccs5)ccc4c3N)cc2s1 8451033 JLBXHQGRYVNHJQ-UHFFFAOYSA-N 496.708 7.361 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(O)cc2)N(c2ccc(Br)cc2)C3=O)cc1 8595546 ACBPSPLHLGJIET-HSZRJFAPSA-N 476.330 5.303 0 40 JKAB aggregator COC(=O)c1c(NC(=O)c2nc(SCc3ccccc3C)ncc2Cl)sc2c1CCCC2 8613860 POMWMRDZNBAVNC-UHFFFAOYSA-N 488.034 5.710 0 40 JKAB CC(C)C[C@@H](Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)c1nc2ccccc2[nH]1 8706433 YOTRSGHIJFJHQK-MRXNPFEDSA-N 476.890 5.375 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)Nc1ccccc1-c1ccccc1 8748620 HSKHPJRQXSAARI-PZJWPPBQSA-N 485.609 5.362 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)c3ccc(Cl)cc3)N(c3ccccc3)C2=O)cc1 8765902 CPDNOYNFBPAETQ-PXLXIMEGSA-N 462.958 5.708 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)cc3)nc2c1 8832733 IUVZKFFFSYEQPE-UHFFFAOYSA-N 498.435 6.730 0 40 JKAB O=C(NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1)c1ccc(-c2ccccc2)cc1 8832812 CXBVVTBMLLPYFA-UHFFFAOYSA-N 491.572 6.479 0 40 JKAB Cc1nc(-c2cccnc2)sc1-c1ccc(SCC(=O)Nc2ccc(C(C)C)cc2)nn1 8875999 GMAZRAFPMPDAEM-UHFFFAOYSA-N 461.616 5.825 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4cc(C)ccc4C(C)C)cc3n2)c(C)c1 8900405 FYMBKCIWAPCAMP-UHFFFAOYSA-N 499.659 6.333 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O 8925764 BSMKMRHRYOBLQH-UHFFFAOYSA-N 456.251 5.866 0 40 JKAB O=C(N[C@@H](OC[C@@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 9033403 OXYYGWFHYWELQU-LESCRADOSA-N 454.225 5.047 0 40 JKAB biogenic COc1ccccc1-n1c(SCC(=O)Nc2ccnn2C2CCCC2)nnc1-c1cccs1 9056284 UMKCERNBOBSYOI-UHFFFAOYSA-N 480.619 5.047 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccc(Cl)cc3)nc(SCc3ccccc3F)c1C2 9116460 UWBOOQIPWDUKKS-UHFFFAOYSA-N 479.964 6.121 0 40 JKAB COc1ccc(C2=C/C(=C3/N=C(c4ccc(Cl)cc4)OC3=O)c3ccccc3O2)cc1OC 9128907 VTKAQLHLOHUYBH-CLCOLTQESA-N 459.885 5.505 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccc5ccccc45)=NN32)c(C(=O)O)c1OC 9216544 YNUKXPZBHZYHKC-FIPFOOKPSA-N 480.520 5.798 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4ccccc4Cl)nc13)O2 9235110 QHIGDZDBJUSDNB-QFIPXVFZSA-N 491.942 5.620 0 40 JKAB COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)c1OC 9345087 BINZMMHSUCOSLR-AHWVRZQESA-N 498.608 5.886 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1CCc1ccccc1 9355447 VXZLNFMEPKFGKE-LJAQVGFWSA-N 462.980 7.276 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)s2)c1 9364400 GJVXAPLKCASYDN-UHFFFAOYSA-N 488.594 5.061 0 40 JKAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(ccc5ccccc54)s3)cc2)C1 9445194 FVUBCYMPWCWNMU-INIZCTEOSA-N 465.600 5.122 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)s4)=NN32)cc1 9462959 LQSYEAUQSZTULK-DENIHFKCSA-N 455.377 6.070 0 40 JKAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nccs3)cc2)c1 9486974 XMLKMDFJOARBJE-KRWDZBQOSA-N 475.595 5.202 0 40 JKAB O=C(CCc1nc2ccccc2o1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 9671070 DWIOTZQSVWWBQL-UHFFFAOYSA-N 453.420 5.670 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCC[C@H](c2nc3ccccc3s2)C1 9672614 RWWYOSCJFCJAHT-SFHVURJKSA-N 475.643 5.253 0 40 JKAB COc1cccc(Nc2nnc(SCC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)s2)c1 9712258 FVRSOFFCLATIOS-OAHLLOKOSA-N 497.671 5.398 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2)s1)N1CCC(c2nc3ccccc3s2)CC1 9781434 NOTPHTSXFABRSN-UHFFFAOYSA-N 467.645 5.390 0 40 JKAB Cc1ccc([C@@H](NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C(=O)Nc2ccc(C(C)C)cc2)cc1 9834753 DGZDCGIFZVQEMI-BJKOFHAPSA-N 479.621 5.314 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccccc3OC)c3ccc(CC)cc3c2=O)cc1 9855936 LHPDHFIFOPGZBG-UHFFFAOYSA-N 468.553 5.005 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1cc(C)ccc1C 9859026 UPLLFQRJXSGYBU-UHFFFAOYSA-N 461.583 5.207 0 40 JKAB Cc1ccc(CN(C)C(=O)CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(F)cc2)cc1 9952441 YDNKJJAEAVZILP-FQEVSTJZSA-N 481.641 5.012 0 40 JKAB COc1ccc(C(=O)N2c3ccccc3N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccccc2)cc1 10013883 DPEAXWVGLVLXQB-MUUNZHRXSA-N 466.968 7.261 0 40 JKAB C[C@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10111935 OUBMWYDHDSLTIT-FQEVSTJZSA-N 464.631 5.441 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)oc12 10749912 BJNZQMWMHHYUEL-UHFFFAOYSA-N 454.551 6.726 0 40 JKAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 11115049 SVDXQQFSEAOXSG-VQTJNVASSA-N 481.927 5.875 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 11239230 SXWZAKQLMUKKLA-UHFFFAOYSA-N 473.960 5.658 0 40 JKAB O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1 12375383 JUBJCSHAKKVKIH-UHFFFAOYSA-N 453.247 6.517 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\C[C@@H](C(C)(C)C)Cc2c1nc1ccccc1c2C(=O)O 12533463 BZBKBBJAVVSWHX-LRXXLLMYSA-N 486.015 7.230 0 40 JKAB Cc1ccc(C)c(-n2c(SCc3nc(-c4ccccn4)no3)nnc2-c2ccccc2Cl)c1 12536383 JQKGPEGKFVSCSW-UHFFFAOYSA-N 474.977 5.942 0 40 JKAB COc1ccc(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1OC 12540061 NYYDTADNPMLHLJ-UHFFFAOYSA-N 466.459 5.868 0 40 JKAB O=C(Nc1ccccc1Cc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12578253 ATYYVFSRDDKLLL-UHFFFAOYSA-N 483.033 5.748 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12 12583042 PUBPLPYDOQGALM-WOJBJXKFSA-N 452.554 6.001 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)c3nc(CC)no3)nnc2-c2ccccc2Cl)cc1 12588287 OOEIJQJVEXOBBF-CQSZACIVSA-N 455.971 5.785 0 40 JKAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)CCCNC(=O)OCc3ccccc3)c12 12662111 WPATZFSXGAEUPP-UHFFFAOYSA-N 451.519 5.056 0 40 JKAB biogenic C[C@@H]1CCC[C@@H](n2c(SCC(=O)Nc3ccnn3C3CCCC3)nc3ccccc3c2=O)[C@@H]1C 12681670 JUGWHVVGIZCQHD-JBYIUTFZSA-N 479.650 5.436 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2C(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1Cl 12690891 GRIKRNPZFPVFKP-ROUUACIJSA-N 456.970 5.018 0 40 JKAB O=C(c1cc(-c2cccs2)nc2ccccc12)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 12764063 DHBLNDIKMKZEBL-UHFFFAOYSA-N 486.984 6.472 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3cccc(Br)c3)nc2C)cc(OC)c1OC 12856665 YUJOUMLHTKNHSY-UHFFFAOYSA-N 457.324 5.098 0 40 JKAB Cc1c(C)c2ccc(O[C@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4[C@@H]3c3ccccc3)c(C)c2oc1=O 12864894 ZPVWEGDUMYPORE-DYIQGJBUSA-N 489.612 5.380 0 40 JKAB biogenic O=C(NC1CCCCC1)[C@H](c1ccncc1)N(C(=O)c1csnn1)c1ccccc1-c1ccccc1 12871222 FKJHWCZXHJSPBK-SANMLTNESA-N 497.624 5.437 0 40 JKAB COCCCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)nc2cc(Cl)ccc2c1=O 13021988 TYRJAVMRZBCLJC-AWEZNQCLSA-N 480.417 5.168 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccc(OC)c2)c1 13497979 MXMBONPIORQNTA-HHHXNRCGSA-N 492.641 5.531 0 40 JKAB CCN(c1ccc2sc(C(=O)N(C)Cc3ccccc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609997 PVUFKGLDAFWMCK-UHFFFAOYSA-N 478.639 5.697 0 40 JKAB Fc1ccc(-c2cc(C(F)(F)C(F)(F)F)n3nc(-c4nc(-c5ccccc5)no4)cc3n2)cc1 13643099 AZGXJBZNEQCZOP-UHFFFAOYSA-N 475.352 5.907 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716501 ZRRYABYPVUVWKR-ATVSQVCMSA-N 494.701 5.955 0 40 JKAB COc1ccc(-c2coc3cc(OCC(=O)Nc4ccc(OC(F)(F)F)cc4)ccc3c2=O)cc1 13726608 VVZAELOZLVBJEZ-UHFFFAOYSA-N 485.414 5.385 0 40 JKAB Clc1c(-c2cccc(Br)c2)nn(-c2ccccc2)c1-c1cccc(Br)c1 13960655 JDPXOMIZVRANIQ-UHFFFAOYSA-N 488.610 7.385 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@H](NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1 14124061 VHUHSYZSMZXOTO-HHHXNRCGSA-N 451.570 5.508 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)cc3n2)cc1 14274233 JXTDKSDYHZOYIZ-UHFFFAOYSA-N 493.592 5.435 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)n2-c2ccc(Cl)cc2)c1 14356950 VUTDNRWHMUDTCZ-NJNPRVFISA-N 469.054 5.929 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)c(C)c1 15108643 UPQOCJIUDBBUFL-UHFFFAOYSA-N 468.544 7.004 0 40 JKAB CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC[C@H]2CC)sc2c1CCCCC2 15946758 DVBZFHSOURXFBV-HXUWFJFHSA-N 467.679 6.035 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CN3CCCC[C@@H]3C)sc3c2CC[C@H](C(C)(C)C)C3)c1 15946819 OYOSFXQMLGPBLC-PMACEKPBSA-N 481.706 6.273 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccc(C)cc4)c(OC)c2)N3)C1 15947416 QCSICCCUJQHYMJ-HSZRJFAPSA-N 477.586 5.091 0 40 JKAB O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2cc(Cl)sc2Cl)cs1 16047927 ZNXHIBQEGUECJU-UHFFFAOYSA-N 467.808 5.244 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 16401264 LIRIHSZLGCUSIE-UHFFFAOYSA-N 484.921 5.672 0 40 JKAB CCOc1ccc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 17315016 ACFAYOKJONHSNT-HSZRJFAPSA-N 486.963 5.320 0 40 JKAB COc1ccc(-c2nnc([C@H](C)Sc3nnc(-c4ccc(F)cc4)n3-c3ccc(F)cc3)o2)cc1 19058330 ALYUYSFPUMUAPU-HNNXBMFYSA-N 491.523 6.124 0 40 JKAB O=C(NC[C@H]1CCC[C@@H](CNC(=O)Nc2cccc3c2CCCC3)C1)Nc1cccc2c1CCCC2 19075358 ZVNRWRJELICBNW-SZPZYZBQSA-N 488.676 6.194 0 40 JKAB CC1=C(C(=O)N2CCN(Cc3ccccc3)CC2)[C@H](c2ccccc2Cl)n2c(nc3ccccc32)N1 19920713 DERMPHGBXHAHBR-MHZLTWQESA-N 498.030 5.323 0 40 JKAB COc1c(C(=O)Nc2cc(-c3ccc(CO)o3)ccc2Cl)cc2ccccc2c1Br 20139268 KEQYGKYANMUJOK-UHFFFAOYSA-N 486.749 6.269 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1c(C)c(-c2ccc(Cl)cc2Cl)nc2ccccc12 20213446 FHADLLDWSZTXGW-UHFFFAOYSA-N 463.408 7.894 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCC2 20478513 NKMZQFJXEWFFLL-UHFFFAOYSA-N 461.370 5.813 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(Cl)cc4C)cc3)CC2)cc1 20528549 BRMDHOIFEHDXRV-UHFFFAOYSA-N 492.019 5.191 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)Cc1nc2ccccc2o1 20685511 OBENEKXLCCMLMI-UHFFFAOYSA-N 470.573 5.141 0 40 JKAB Cc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccc(Cl)cc2)c(C)c1 21487078 HEBCUXZVUPTUGZ-UHFFFAOYSA-N 496.994 6.443 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3n2)cc1 22706884 SNIVHCZHVHCJOC-UHFFFAOYSA-N 470.617 6.387 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc3nn(-c4ccc(OC)c(Cl)c4)nc3cc2C)cc1 22715545 JRINVSGTGZHQDZ-INIZCTEOSA-N 478.980 5.922 0 40 JKAB CCOc1cc(C(=O)N(Cc2ccc(OC(F)F)c(OC)c2)C2CC2)ccc1OCc1ccncc1 24715975 YVVVLUYMGZYBSB-UHFFFAOYSA-N 498.526 5.474 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)N(Cc3ccc(F)cc3)C3CCCCC3)o2)c1 27215490 ZEMGJPMXKSNWIU-UHFFFAOYSA-N 469.582 5.550 0 40 JKAB Cc1cc2oc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCCCC3)cc(=O)c2cc1Cl 28402829 PSRNDSJFNMWOBL-QHCPKHFHSA-N 481.036 6.009 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 28524747 FMIMFCRXYXVFTA-IKVQYROWSA-N 454.695 7.442 0 40 JKAB O=S(=O)(NCCSCc1c(F)cccc1Cl)c1ccc(Oc2ccccc2)cc1 30856476 HQRJODRGMJBZHZ-UHFFFAOYSA-N 451.972 5.483 0 40 JKAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 30870770 NLGIBLKUQPTGAR-UHFFFAOYSA-N 477.007 5.189 0 40 JKAB C[C@H](NC(=O)CCSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1 32871109 OVGZSIUEOAFUIR-INIZCTEOSA-N 467.978 5.051 0 40 JKAB O=c1c2ccccc2n2c(SCc3cccc(C(F)(F)F)c3)nnc2n1Cc1ccc(F)cc1 32985518 JLKSNNSLCNVVQF-UHFFFAOYSA-N 484.478 5.543 0 40 JKAB COc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccc(Cl)cc1 33371154 SMZGSODLMSJESX-UHFFFAOYSA-N 467.034 5.421 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C/c1ccc(Br)cc1 35647576 VRNCLHMSQMGRLH-VGOFMYFVSA-N 461.690 6.013 0 40 JKAB O=C1C[C@@]2(C(=O)Nc3ccc(Cl)cc32)c2sc(C(=O)O)c(-c3ccccc3Cl)c2N1 36360926 ZWUQRLJPUCZOCB-NRFANRHFSA-N 459.310 5.001 0 40 JKAB O=C(Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1)c1ccc(Br)cc1 39772113 BINDZUAGHJUAQI-UHFFFAOYSA-N 479.359 5.472 0 40 JKAB Cc1ccc(C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@@H]2c2ccc(Br)cc2)cc1 40485774 BWKJMMCNUSUTGB-HSZRJFAPSA-N 478.342 5.539 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c2ccccc2)cc1 44880327 YKJHAQBJLBUTKF-AREMUKBSSA-N 491.012 5.969 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1C)C(c1ccc(Br)cc1)=N2 45912819 PPKSXHNFKAASIM-UHFFFAOYSA-N 499.478 5.143 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 57313859 XXFFOORLEFQSSJ-UHFFFAOYSA-N 451.773 6.022 0 40 JKAB CC(C)c1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)cc1 57486268 YIQZEBTZMITOLU-UHFFFAOYSA-N 469.610 5.901 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cccnc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57642019 CCLILKMEGMYCBB-RUZDIDTESA-N 485.636 5.185 0 40 JKAB CCn1nc(C)c2nc(SCc3cc(C)ccc3C)n(Cc3ccccc3Cl)c(=O)c21 64817330 JYSSVLCARKQGFS-UHFFFAOYSA-N 453.011 5.532 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCCCO3)n1C1CC1)Nc1ccccc1C(F)(F)F 64987288 ASDKGCWXEYNKIJ-UHFFFAOYSA-N 490.507 5.191 0 40 JKAB Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)ccc1Br 67208991 QCXHAWWCMGIYOS-UHFFFAOYSA-N 486.416 5.249 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1ccc(F)cc1Cl 67216521 QRRWVYGXLRVFSL-UHFFFAOYSA-N 480.373 5.624 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2ccc(C(C)C)cc2)n1 67294671 OSDWBPWNYINWEA-FVDSYPCUSA-N 476.374 6.507 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccc(N(C(=O)OC(C)(C)C)C3CC3)nc2)cc1 72215361 HRXJTCVLBZZIQV-QFIPXVFZSA-N 471.623 5.210 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccc(C)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccccc1Cl 72314632 YEYIQEBWVZHASZ-XMMPIXPASA-N 455.945 5.855 0 40 JKAB Cc1ccc(S[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2Sc2ccc(Cl)cc2)cc1 100913187 CDPVKSDHDTUNHU-LEWJYISDSA-N 474.434 6.497 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(-c4ccc(N5C(=O)[C@H]6CC=C(C)C[C@H]6C5=O)cc4)cc3)C(=O)[C@H]2C1 102553907 USXPKYNWACJRSN-FATVKVNYSA-N 480.564 5.045 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc([C@H](CC(C)C)NC(=O)c2ccccc2Cl)n1C 108076438 OSTDWOWJIQOZMK-FQEVSTJZSA-N 486.041 5.025 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccccc3C)cc2)c1 138742991 CFQNSBPTRXODHK-UHFFFAOYSA-N 460.530 5.386 0 40 JKAB O=c1/c(=C/c2ccccc2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 197907966 UCHKMMYTKBJUDY-QKSFETHESA-N 499.433 5.081 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccccc1 216263568 OTMWMCIBFKSUAB-MUUNZHRXSA-N 484.621 5.481 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c(C)c1 222400427 YKZHEVOCXRDOPM-VCXDHIOWSA-N 473.998 5.255 0 40 JKAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 222428498 HKHQXBVGOCUPMG-ROQNDKPUSA-N 490.559 5.138 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 222588608 LVIPHFZYWQCAPY-SANMLTNESA-N 495.088 5.844 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222608481 DBUWKSXFIJWPCM-OAQYLSRUSA-N 485.452 5.698 0 40 JKAB CCOc1ccccc1N(Cc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1)S(C)(=O)=O 222812396 VYDBNCAFDGJGBV-UHFFFAOYSA-N 488.609 5.135 0 40 JKAB CCOc1ccccc1N(CC(=O)NCc1cccc2ccccc12)S(=O)(=O)c1ccc(C)cc1 222835502 BYOUZYCVXUSGTP-UHFFFAOYSA-N 488.609 5.059 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 223268928 XGNZWTJOKOATBV-OAQYLSRUSA-N 451.394 5.014 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 223348485 MVIQUVHRKBFQQK-VAVYLYDRSA-N 486.656 5.709 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1C(C)C 223353318 AXKOBORBANJEAT-SFHVURJKSA-N 481.058 5.204 0 40 JKAB CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223428961 WUTAVAKKMPTXFE-VWLOTQADSA-N 469.412 5.832 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 223459108 ZLNQJHKPWCDTIA-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223460441 LNRJSYUDHAYAMO-NDEPHWFRSA-N 492.591 5.072 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 223535318 WAZPJKLPZVRWNX-AJTFRIOCSA-N 493.047 5.582 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223647128 QTRLBVUJLNRYEE-AREMUKBSSA-N 499.655 5.612 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 223656521 DNPAHFVNCWBPRI-AJTFRIOCSA-N 492.660 5.863 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 223691600 FKMPMAGUXDOOPE-GDLZYMKVSA-N 470.657 6.241 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 223785251 MXKMIECKGVIHJW-QFIPXVFZSA-N 465.034 5.436 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 223884941 ULWAFIZDDCALGC-QHCPKHFHSA-N 479.448 5.876 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224078126 GTGANXCAKXKDTO-KRWDZBQOSA-N 467.462 5.416 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224230742 SHKJWDNPXROCFC-MHZLTWQESA-N 498.560 5.322 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1C 224279118 ZABCZJMCXLPNEB-CLJLJLNGSA-N 473.045 6.628 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(CC)cc2)cc1 224345113 SCLINIQOTOYGNZ-KAYWLYCHSA-N 468.626 6.011 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 224367517 OGHWRDDCFWTWNY-JOCHJYFZSA-N 463.018 5.437 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 224404953 INSNWQVVXABPFB-DEOSSOPVSA-N 456.627 5.234 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)c1 224523267 RHHKXDVXGFWBNV-DNQXCXABSA-N 483.622 5.668 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1cccc(Cl)c1 224630800 WJVCWJJQIKLZJB-UHFFFAOYSA-N 456.951 5.424 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224723699 KRGMGTVJIFPRFR-QFIPXVFZSA-N 464.650 5.538 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COCc1ccccc1 224748589 HZGZMQHXWIIAQX-UHFFFAOYSA-N 463.883 6.727 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 224755803 AEKSCHIBIGEDPD-MHZLTWQESA-N 458.602 5.010 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 224905093 NZXYDSUVONLAKY-SFHVURJKSA-N 493.500 6.093 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 225332466 BGRDABUTFINWBH-NRFANRHFSA-N 451.394 5.014 0 40 JKAB O=C1CCCN1c1cccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)c1 225346806 YNQFNFQXOMBQLD-UHFFFAOYSA-N 454.448 5.340 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 225461335 LRCHPVSMQIAEMN-GCJKJVERSA-N 491.495 5.404 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225500505 HVRDVRYZWGZEPN-MHZLTWQESA-N 488.697 7.298 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1Cc1ccccc1 225503152 QALGVBIMIBAPKT-WUFINQPMSA-N 495.652 5.159 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 225528961 OIQGZGGVMOOFEI-AUSIDOKSSA-N 461.071 5.604 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 225687657 KDWVFIIIWSBDLF-GCJKJVERSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 225747492 VPUUDGCMVQYDOR-VFNWGFHPSA-N 469.384 5.233 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NC2(c3ccc(OC)c(OC)c3)CCCC2)cc1Cl 225866655 GXWVZXOOJVXXTQ-UHFFFAOYSA-N 462.999 5.290 0 40 JKAB Cc1cc(Br)ccc1-c1ccc(C(=O)Nc2ccc(N)cc2Br)o1 227157666 HSCYTPXXQAYJOS-UHFFFAOYSA-N 450.130 5.615 0 40 JKAB Cc1cccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3cccc(Cn4ccnc4C)c3)C2)c1 257201904 AJOUMRYJIOTYMU-XMMPIXPASA-N 467.573 5.150 0 40 JKAB Cc1ccc(C)n1-n1c(CCCN2C[C@@H](C)C[C@@H](C)C2)nnc1CCCN1[C@@H](C)CCC[C@H]1C 260572361 OOEVQRCUPGNGNF-WAPCQROESA-N 468.734 5.114 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(CNc2ccc(C)cc2)cc1Br 408554340 DHRQVQHIBSPFCG-UHFFFAOYSA-N 455.352 5.396 0 40 JKAB COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(C)cc1 408557983 RFJZGCNWAHKSOB-DEOSSOPVSA-N 474.409 6.668 0 40 JKAB CC(C)COc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 408604581 VMAUUQYZFXRSRC-ZDLGFXPLSA-N 466.784 6.378 0 40 JKAB Cc1ccc(-n2c(-c3ccccc3)cc(/C=C(\Sc3nnc(C)o3)C(=O)O)c2-c2ccccc2)cc1 408631300 HCTIEKBBFRWKBF-ITYLOYPMSA-N 493.588 7.029 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2cccc(C)c2)cc1 408695323 PXBJDRCUMIVAGL-UHFFFAOYSA-N 490.563 6.686 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(C)cc3C)nn2-c2ccc(Br)cc2)cc1 408696090 VZUNTLRCUBRAQU-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cc(OC)ccc3OC)nc2-c2cccc(Cl)c2)cc1 408698853 SGFTXNVJKSPWJR-UHFFFAOYSA-N 478.936 5.256 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(F)cc2)cc1Cl 408699173 VFYRERDZGVMNFA-UHFFFAOYSA-N 456.908 6.441 0 40 JKAB Cc1ccc(-c2nnc(CN(C)C(=O)COc3ccc(C(C)(C)C)cc3Br)o2)cc1 408714029 GWYKOCXPPAJECX-UHFFFAOYSA-N 472.383 5.142 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Nn3c(CCC(=O)O)ccc3-c3ccc(Cl)cc3)sc2c1 408964107 OIYBDSJZRPVNGL-UHFFFAOYSA-N 473.381 6.386 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)c1ccc2ccccc2c1 408980232 FDZZERQWYRBZNN-QXVOXHNYSA-N 496.613 5.736 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2C)=N1 408985821 BCNBXGQREZAGRS-SANMLTNESA-N 484.625 5.588 0 40 JKAB CC1(C)OC(=O)C([C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)c2c[nH]c3ccccc23)C(=O)O1 409116253 OWYKYDMAWGYDME-DEOSSOPVSA-N 489.955 5.985 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cc(C)ccc3C)n(-c3ccccc3)c(=O)c2c1C 409121375 WMVDUSTXFHUBFT-UHFFFAOYSA-N 477.655 6.056 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(I)c1OCc1ccc(C)cc1 409122023 WNLNGXQQSVSIMW-UHFFFAOYSA-N 487.381 6.416 0 40 JKAB Cc1ccc(-c2ccc(OC(=O)c3ccc(CS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 409173923 PLKBXTWMMCUAFN-UHFFFAOYSA-N 456.563 6.164 0 40 JKAB COc1cc(CNc2ccc(F)cc2)cc(Cl)c1OCc1ccc(Br)cc1 409198107 XEWNVVXAJSMSEQ-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB COCCCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 409237205 IFYDUNVHYGZRLJ-HYARGMPZSA-N 454.979 5.724 0 40 JKAB S=C(Nc1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1)N1CC[C@H](c2ccccc2)C1 409337407 TYCKYHYRRIIIGP-IBGZPJMESA-N 464.598 5.806 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3cccc(Cl)c3C)cc2Br)cc1 409379028 UIWMCZLUUVJLTK-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2ccccc2F)Cc2cc(F)c(F)cc21 643555150 VAKCRNPDMISFIX-UHFFFAOYSA-N 495.545 5.005 0 40 JKAB COc1ccc(CN2CCCCCCN(C(=O)c3cccc(OC)c3)c3ccccc3C2)cc1 643563072 KUJYUSWIPBMFME-UHFFFAOYSA-N 458.602 5.927 0 40 JKAB Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2 643565796 JRUVELFHHXYJIR-UHFFFAOYSA-N 469.585 5.355 0 40 JKAB CC(C)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccc(Cl)cc1)CCOCCO2 643566561 SFSDNZRUUIEPKU-UHFFFAOYSA-N 450.022 6.465 0 40 JKAB CC(C)(C)CCN1CCCCCOc2ccc(C(=O)N=c3cc[nH]cc3)cc2Cc2cccc(c2)C1 643575098 AYEZQXOEQAVNDC-UHFFFAOYSA-N 485.672 6.148 0 40 JKAB CCN1CCCCCN(C(=O)Cc2ccccc2C)[C@@H](CC(C)C)COc2ccccc2C1=O 643583234 LMFLFTUCJYSTQF-VWLOTQADSA-N 464.650 5.506 0 40 JKAB CCc1ccc(CN2CCCCCCCN(C(=O)c3cccnc3)c3ccc(C(=O)O)cc3C2)cc1 643585063 ZBCMSMPEYHMXMJ-UHFFFAOYSA-N 485.628 5.955 0 40 JKAB COCC(=O)N1CCCCCCCN(CC2CCCCC2)Cc2cc(-c3cncnc3)ccc21 643589409 RZELAMBDLLACRD-UHFFFAOYSA-N 464.654 5.469 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(CC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 2049238308 DSPDEUDGQXLNHO-YTUMCWDHSA-N 458.815 9.275 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccccc2)cc1 648065 YSDUWJRXEMBPME-UHFFFAOYSA-N 457.603 5.535 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc3cccc(OC)c3o2)n1CC 687505 NSWGJKKMAKBYGI-UHFFFAOYSA-N 450.564 5.321 0 40 JKAB C[C@@]12C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 828209 QXMXSSPFTXPTFC-YQDNHFOKSA-N 491.328 5.078 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)cc1C 928385 LKAOMEKXDJIVTH-UHFFFAOYSA-N 480.663 5.103 0 40 JKAB COc1ccc2nc(Cl)c([C@H]3CC(c4ccc(OC)c(OC)c4)=NN3C(=O)c3ccco3)cc2c1 1301434 JOGFGZIHYXWJTC-OAQYLSRUSA-N 491.931 5.499 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1CCc1ccc(F)cc1)Nc1ccc(Cl)cc1 1306974 OZHLFFLQHRFWLE-QFIPXVFZSA-N 481.980 5.053 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccccc2Cl)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 1327482 BOHVXKMBMKSVCM-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB CCOC(=O)c1cnc(SC)nc1Oc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1 1394763 FHIROPMCXGUHRF-UHFFFAOYSA-N 478.357 5.727 0 40 JKAB O=C(O)[C@@H]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@@H]1C(=O)O 1674468 TUJMTKOYIFDORK-RNPORBBMSA-N 472.540 6.624 0 40 JKAB CCCCCCc1cc2c(=O)c(-c3ccc(Cl)cc3)coc2cc1OC(=O)c1ccc(C)cc1 1771677 VIBKHKMWTBCKCZ-UHFFFAOYSA-N 474.984 7.764 0 40 JKAB biogenic CC(C)c1cccc(C(C)C)c1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 1784921 KQOUXOVFBXQUKW-QGZVFWFLSA-N 480.678 5.890 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@H](C(C)C)OC3 1833355 XMIACIVUYMUSTL-FQEVSTJZSA-N 472.676 6.226 0 40 JKAB COC(=O)c1ccc(COc2ccc3c(=O)c(-c4ccccc4OC)c(C(F)(F)F)oc3c2)cc1 1915131 NTTLGLYRURFHBX-UHFFFAOYSA-N 484.426 5.853 0 40 JKAB O=C1NC(=O)c2c1c(-c1ccccc1)c(-c1ccccc1)c(-c1ccccc1)c2-c1ccccc1 2062724 KSESLKKHONEMGF-UHFFFAOYSA-N 451.525 7.238 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1ccccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 2104218 CTHUPEKNQGPVQB-VWLOTQADSA-N 492.601 5.580 0 40 JKAB Clc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(Nc3nc4ccccc4s3)n2)cc1 2282220 NZNDOAPPDAHTPL-UHFFFAOYSA-N 480.384 7.019 0 40 JKAB Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)C)c3)c3ccccc23)cc1 2298527 YXLNBJVOTMCFRD-UHFFFAOYSA-N 460.603 5.734 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Br)cc1)N(CCCOC(C)C)C3=O 2422966 LZRRBINVIVKYRV-NRFANRHFSA-N 470.363 5.224 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2-c2ccc(Cl)cc2)cc1 2447428 BRQOUCOKQHXHJO-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB O=C(Nc1cccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)c1)C(Cl)(Cl)Cl 2576651 RHQXKUULKKFZJC-UHFFFAOYSA-N 450.536 6.624 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1Cl 2616561 IQZUTLXRPWMENS-UHFFFAOYSA-N 472.900 5.301 0 40 JKAB O=C(COC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)Nc1nc(-c2ccccc2)cs1 2637953 UDQQFWOHXAUXPK-UHFFFAOYSA-N 497.985 5.573 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccc(Cl)cc2Cl)c1 2684587 JGGJUDVFRHMNTN-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)c(C)c4)c3N2)cc1OC 3012407 PQPVJEHOYMLWMF-GHTZIAJQSA-N 474.483 5.430 0 40 JKAB COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccc(Br)cc1 3062747 BJSAKOZCUZZKCC-UHFFFAOYSA-N 494.172 6.269 0 40 JKAB Cn1nc(C(F)(F)F)c(COC(=O)Nc2ccc(Cl)cc2)c1Oc1cccc(C(F)(F)F)c1 3116685 QUNYSFSKEJWCDQ-UHFFFAOYSA-N 493.791 6.652 0 40 JKAB CC(C)(C)c1cc(-c2nc3c(O)c(C(C)(C)C)cc(C(C)(C)C)c3o2)cc(C(C)(C)C)c1O 3169863 JUZXALXDRGFYGR-UHFFFAOYSA-N 451.651 8.096 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 3270347 OBEYBADCHVHLCF-UHFFFAOYSA-N 476.838 5.089 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)n1-c1ccc(C)cc1 3293926 JWEIHGLNJICUPW-KRWDZBQOSA-N 479.005 6.024 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1 3300473 DLQMSVSJKGYJEW-UHFFFAOYSA-N 492.575 6.260 0 40 JKAB CC(C)Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc2c1=O 3302558 ZSUCKUTUWWQKJN-UHFFFAOYSA-N 473.623 5.974 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2F)cc(OCC)c1OCC 3317757 NEZDHMZSAZEKOS-UHFFFAOYSA-N 485.939 6.159 0 40 JKAB Cc1cc(C)cc(N(C(=O)Cc2coc3cc(C)ccc23)c2nc(-c3ccc(F)cc3)cs2)c1 3371860 NNJFSKZAAGPNGX-UHFFFAOYSA-N 470.569 7.528 0 40 JKAB c1ccc(-c2csc3nc(CN4CCCCC4)nc(Oc4ccc(-c5nnco5)cc4)c23)cc1 3418540 VOLYZMJVDXZIOX-UHFFFAOYSA-N 469.570 6.187 0 40 JKAB CCCn1cc(S[C@H](C)C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)c2ccccc21 3581996 TUXRGNNIDLGHDH-MRXNPFEDSA-N 470.660 6.288 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)c(Cl)c4)c(Cl)c3n2)cc1 3670824 MFKFXRUQOXGMMW-UHFFFAOYSA-N 499.707 6.936 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)/C=C/c1ccccc1 3864899 LULHSQHFOAPDAQ-HXNCAHCQSA-N 490.665 8.166 0 40 JKAB Cc1ccc(NCc2nnc(S[C@H](C)C(=O)Nc3ccccc3)n2-c2ccc(Cl)cc2)cc1 6245402 RSZIKGWNPMHCIC-GOSISDBHSA-N 478.021 5.961 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1Cl 8832609 NINNABNYYHRIJM-UHFFFAOYSA-N 458.345 5.110 0 40 JKAB CC1CCN(c2ccc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)cc2Cl)CC1 8832677 JCSNRYZNIBQGQA-UHFFFAOYSA-N 472.972 6.602 0 40 JKAB Cc1c(NC(=S)NC(=O)c2cccc(F)c2)cccc1-c1nc2cc(Cl)cc(Cl)c2o1 8833056 CVZRJRXLOJTWQT-UHFFFAOYSA-N 474.344 6.376 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)cc1OC 8835619 LGNFORCRCOYCMJ-UHFFFAOYSA-N 484.405 5.266 0 40 JKAB Cc1cc(C)cc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)c1 8871475 HHZCRJKGNQKOES-HSZRJFAPSA-N 480.612 5.615 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(NC(=O)c2cccs2)cc1 8900815 HTBFLWHHDXILIZ-FMIVXFBMSA-N 483.376 7.219 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1 8902836 UKRAWEAUTUKPOC-UHFFFAOYSA-N 478.599 5.566 0 40 JKAB Fc1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 9159365 OULUOPGIIDVRTL-WMZHIEFXSA-N 467.294 5.559 0 40 JKAB Clc1ccc2c(c1)[C@@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@@H](c1ccc(Br)cc1)O2 9185197 KNLAWIXLKBEBQR-WMZHIEFXSA-N 483.749 6.074 0 40 JKAB O=C(c1ccc(Br)cc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccco1 9216198 PVYKKSXDBRIQHE-GOSISDBHSA-N 474.152 5.796 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C(=O)NCc1ccco1 9226726 GWLQOUBLHNUXLQ-ZDUSSCGKSA-N 477.742 5.032 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccccc3Cl)c3cc(Br)cc(C)c3n2)cc1 9371755 MAEMZGXQSIEYNP-UHFFFAOYSA-N 465.778 7.187 0 40 JKAB Brc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)cc1 9462414 GMGICLIWTLFINN-TZIWHRDSSA-N 485.179 5.849 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN(C)Cc3ccc(Cl)s3)cc2)cc1 9499231 BQMNWYFMWCDMMP-UHFFFAOYSA-N 457.983 5.123 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3-c3ccccc3)cc2)no1 9591999 WHQPSSLIPXRMIN-UHFFFAOYSA-N 499.523 5.343 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)c1 9600025 AZTUQSKQDULMKL-UHFFFAOYSA-N 476.583 5.197 0 40 JKAB COC(=O)c1c(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)sc(C)c1C 9730345 SRBWTUVJIPGSKO-UHFFFAOYSA-N 486.065 5.512 0 40 JKAB Cc1oc2cc(O[C@H](C)C(=O)NCc3ccco3)ccc2c(=O)c1-c1c(F)cccc1Cl 9778068 CMKZHFZYKMNFMY-CQSZACIVSA-N 455.869 5.238 0 40 JKAB CC1=C(C(=O)NCc2ccccc2)[C@H](c2cccc(OCc3ccccc3Cl)c2)n2ncnc2N1 9892436 SDLWXQGXBRJBOK-VWLOTQADSA-N 485.975 5.116 0 40 JKAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 10110896 HQQCIOSSDVJIOJ-UHFFFAOYSA-N 494.657 5.153 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2ccc(C)c(C)c2)cc1 10111848 SQKRFGFPRJDNPY-HSZRJFAPSA-N 492.685 5.982 0 40 JKAB C[C@@H]1C[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1C(=O)C1CC1 10153268 RPELARFIRQCARX-IQGLISFBSA-N 481.017 5.812 0 40 JKAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C1CCN(C(=O)Nc2ccccc2)CC1 10908097 QVANUFBMTKFEMO-UHFFFAOYSA-N 497.574 5.239 0 40 JKAB CCc1c(C)nc(-n2nc(-c3cccs3)cc2NC(=O)Cc2ccc(-c3ccccc3)cc2)[nH]c1=O 11855193 FNHQUJWYVHEJPO-UHFFFAOYSA-N 495.608 5.403 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 12062696 QNELQRBHVXFCKE-SANMLTNESA-N 468.553 6.124 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2cccc(C)c2)cc1 12542649 UPBLFZFUAQMJEQ-UHFFFAOYSA-N 481.581 5.657 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 12555104 FNMTXUAFPUMEGQ-CUBQBAPOSA-N 456.542 5.879 0 40 JKAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)cc3N2)c1 12848799 BJTPZDOBJRJSOX-AEFFLSMTSA-N 452.383 5.083 0 40 JKAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(Cc2nc(-c3ccccc3C)no2)CC1 12854462 KCWCBYNJBKFKGS-QHCPKHFHSA-N 451.542 5.133 0 40 JKAB CC(=O)c1cccc(NC(=O)CSCc2csc(-c3cccc(Br)c3)n2)c1 12868483 OXXHYELVZFMDSY-UHFFFAOYSA-N 461.406 5.647 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(CCC2=CCCCC2)C(=O)c2ccco2)c1 13025804 NWOLPMSEXYNKBT-VWLOTQADSA-N 450.579 5.421 0 40 JKAB COc1ccc(CN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C(C)C)cc2)cc1 13026698 VVFBPHSYCHMJJN-HHHXNRCGSA-N 474.601 5.854 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCCOc2ccccc2Cl)c1 13039001 UOHGOUKWOUJSQX-UHFFFAOYSA-N 471.962 5.315 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)Nc1cccnc1Cl 13069116 UTPSKJFUAZLLAO-UHFFFAOYSA-N 470.385 5.426 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 13131663 HTGBXUPLSHNRTA-UHFFFAOYSA-N 487.364 6.074 0 40 JKAB COCCn1c(C)cc(C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](C(C)(C)C)C3)c1C 13141985 CLIBGBWGYOLPNC-FQEVSTJZSA-N 476.617 5.490 0 40 JKAB O=C(CSC1=Nc2ccccc2[C@@H]2CC=NN12)Nc1cc(Cl)ccc1Oc1ccccc1 13146251 ANRRGFGQMCLHQJ-NRFANRHFSA-N 462.962 6.238 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494942 FAVVMJYDKFYBCW-HSZRJFAPSA-N 476.600 5.261 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2cccc(C)c2)C(=O)c2cccs2)cc1 13496056 JYFUWAMLYUVBQO-AREMUKBSSA-N 460.643 5.850 0 40 JKAB COc1cc(OC)cc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13497611 ZJPFWFYNJIDKEZ-VWLOTQADSA-N 482.602 5.043 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc12 13499203 TYQCNPXGOHVTSP-MHZLTWQESA-N 496.615 5.172 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13500905 JPMKZZHDWRKDNA-VWLOTQADSA-N 482.588 5.008 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500930 PWHZKKYKBWKIGK-RUZDIDTESA-N 488.636 5.773 0 40 JKAB Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN(C(=O)c2ccccc2-c2ccccc2)C1 13565204 UJBILNZMXKECHF-QHCPKHFHSA-N 468.626 5.794 0 40 JKAB O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2F)n1CCc1ccccc1 13686767 PXPRXUPFHGQAAX-JLHYYAGUSA-N 496.323 5.553 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(Cc2ccncc2)C4)cc1 13727858 NKJCXVCDFWNWGN-UHFFFAOYSA-N 484.430 5.360 0 40 JKAB biogenic CCc1ccc(C2=NN(c3ccccc3)[C@@]3(C=C2)SC(C(C)=O)=NN3c2ccc(C)cc2)cc1 13799729 BKLYFQWVMOQVJY-MUUNZHRXSA-N 466.610 6.148 0 40 JKAB CCOc1ccc2nc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)sc2c1 14269468 NMCXCVMFHJRKDJ-UHFFFAOYSA-N 463.584 5.401 0 40 JKAB O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 14428939 JUVSCGYCDNVZAT-UHFFFAOYSA-N 463.386 5.186 0 40 JKAB C[C@@H](SCc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)C(=O)NCc1ccccc1Cl 15494385 MIJBMESKQIBZAZ-CYBMUJFWSA-N 488.009 5.382 0 40 JKAB CC[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(O)c(I)c2)N3)C1 15945427 ZCQGMCKXXKAHDF-FVMDXXJSSA-N 454.333 5.002 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccccc3C(=O)N3CCCCC3)cccc2c1=O 16014236 OYSNYFZVGFUYOR-UHFFFAOYSA-N 466.537 5.647 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)NC[C@@H]2CCC[C@@H](CNC(=O)Nc3ccc([C@@H](C)CC)cc3)C2)cc1 16610509 PSNUTZZEFQNGOL-CJRSTVEYSA-N 492.708 7.463 0 40 JKAB C[C@H](OC(=O)CCCSc1nc2ccccc2s1)C(=O)Nc1ccc(Cl)cc1Cl 16681261 SDIGNKDCSCNYCW-LBPRGKRZSA-N 469.415 6.046 0 40 JKAB CCOc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccccc1Cl 16688657 NMLYBURODNMTHB-QGZVFWFLSA-N 454.792 5.349 0 40 JKAB COc1ccc(OC)c(NC(=O)Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3C)c2=S)c1 16769178 XLPXGDAUZPOYAK-UHFFFAOYSA-N 495.004 5.688 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)n2)cc1 16915154 IQPWVBSSENZISN-UHFFFAOYSA-N 485.631 5.024 0 40 JKAB O=c1nc(SCc2ccc(Br)cc2)[nH]c2sc3c(c12)CCc1ccccc1-3 17138830 DUVDKMIKKBISDD-UHFFFAOYSA-N 455.402 5.805 0 40 JKAB Clc1cccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2cnn3-c2ccccc2)c1 17200403 KDGRUHCNUGBMMJ-UHFFFAOYSA-N 481.991 5.539 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)Nc1ccc(Cl)cc1 17200828 ZODISWKTOBUFCL-UHFFFAOYSA-N 477.952 5.939 0 40 JKAB CC(C)(C)[C@@H]1CC[C@H]2c3c([nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@@H]2C1 17221529 ABGJUPJVFXHECK-NPWPFVJVSA-N 461.005 6.654 0 40 JKAB Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)C2c2cccc(Br)c2)cc1 19320297 PEROTHKNAHMPOR-UHFFFAOYSA-N 476.245 6.773 0 40 JKAB Cc1cc(C)c2[nH]c(C)c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)c2c1 19793702 CFDKWRBZSAKYKF-UHFFFAOYSA-N 451.614 5.361 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)N(c1ccccc1)c1ccccc1 19927888 CCGHUXARMKKREB-UHFFFAOYSA-N 465.376 5.691 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(OC)c4)cc3)nc2c1 20314139 XTYAKGCNAFXLFX-INIZCTEOSA-N 459.571 6.144 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1 20411224 HGTMCTGUBSGPTO-UHFFFAOYSA-N 465.347 6.642 0 40 JKAB O=C1[C@@H](Cc2c[nH]c3ccccc23)N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N12 20642392 DVYIULOWGLSIBC-HSZRJFAPSA-N 454.530 5.442 0 40 JKAB CCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3cc(Cl)sc3Cl)nc12 20742689 PXNOCOQLNUOBSE-UHFFFAOYSA-N 470.447 5.206 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(Cl)cc2Cl)n2c1nc1ccccc12 20801997 WXDXHHHJTHBFCC-NHCUHLMSSA-N 474.388 5.649 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3C)CC2)cc1 21796614 KKQDFUVUGYGKPQ-UHFFFAOYSA-N 487.607 5.667 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=S)NC(=O)c2ccccc2)cc1 22745120 ZPJAVFCNRMGEIK-UHFFFAOYSA-N 487.408 5.892 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(CN4CCOCC4)cc3)o2)cc1Cl 22755744 JHCCXGMYLFLBEC-PKNBQFBNSA-N 496.032 5.267 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1c(-c2cccc(F)c2)csc1C(=O)NCc1ccc(F)cc1 23126955 PZQHBHSUMBYZQW-UHFFFAOYSA-N 498.576 5.448 0 40 JKAB COc1ccccc1N1CCN(c2nnc(SCc3ccc(C(F)(F)F)cc3)s2)CC1 23139940 UWTOUQABWSJPNL-UHFFFAOYSA-N 466.554 5.184 0 40 JKAB CCCn1nc(C(=O)Nc2cc(Cl)ccc2Oc2ccc(C(=O)c3ccccc3)cc2)ccc1=O 23708320 ZNVPISATQZIAME-UHFFFAOYSA-N 487.943 5.582 0 40 JKAB C[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 30867803 IBTXQLLGCVTESH-HNNXBMFYSA-N 481.376 5.205 0 40 JKAB Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc(N(C)C)cc3)C2)c(=O)o1 31817343 VKDJBJWNGRXOJD-NRFANRHFSA-N 474.504 6.097 0 40 JKAB COc1ccc(C(=O)c2sc(Nc3ccccc3)c(S(=O)(=O)c3ccccc3)c2N)cc1 33058248 LWILWPWSVRBZEP-UHFFFAOYSA-N 464.568 5.146 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc2C)c(C)c1 33601745 RCJLVYQLRPOWRA-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB CN(Cc1ccccc1)C[C@H](CS(=O)(=O)c1ccc2ccccc2c1)N(C)Cc1ccccc1 35670663 WVYAGKBBBYIYFA-MUUNZHRXSA-N 472.654 5.246 0 40 JKAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCc2sccc2[C@H]1c1cccs1 36490183 PHMQXRAVPWYVOC-LBNVMWSVSA-N 499.661 5.405 0 40 JKAB CC[C@H](C)OC(=O)c1c(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)sc2c1CCCC2 36614256 DBZPOZWSWPUVJQ-INIZCTEOSA-N 493.629 5.271 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1CCc1ccccc1)C(=O)N[C@H](C)c1ccccc1 36805729 PURRDNOUAIBRMM-UXHICEINSA-N 476.671 5.531 0 40 JKAB O=C1C[C@H](C(=O)Nc2cccc3ccccc23)c2c(nc(Nc3cc(Cl)cc(Cl)c3)[nH]c2=O)N1 40399450 LCAFCVRTFNUPDF-KRWDZBQOSA-N 494.338 5.038 0 40 JKAB CCCN1C(=O)c2cccc3c(S(=O)(=O)N(Cc4ccccc4)Cc4ccccc4)ccc1c23 41125263 BAONVLJRWOMECE-UHFFFAOYSA-N 470.594 5.601 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1N1CCCC1=O 44846421 RASODLXLFMGHAC-UHFFFAOYSA-N 480.630 5.091 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 44947777 WZNASZZLSNTMDJ-UHFFFAOYSA-N 466.628 5.406 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cccc(C)c5)n4ccn3n2)cc1 45971737 RHAZXVMHLJJJNN-UHFFFAOYSA-N 486.601 5.262 0 40 JKAB Fc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(Cc5ccccc5)CC4)ncnc32)cc1 54387949 AJYJQNRZXCDJSN-UHFFFAOYSA-N 463.560 5.549 0 40 JKAB Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)c3ccccc3Cl)c2)o1 67206656 JUCWQOVXFPSZFI-UHFFFAOYSA-N 465.962 5.332 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)cc1Cl 67216684 IJPBRZBLZKLUPV-UHFFFAOYSA-N 492.409 5.493 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 70691578 LVRAKYNQYKVPIK-AKYKRUBPSA-N 458.683 6.365 0 40 JKAB biogenic Cc1cccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C)n1 72325964 WUKSCIMQBJAWCH-SEXAXIJDSA-N 482.709 5.735 0 40 JKAB biogenic CC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccccc1F 95945896 ODAJYCSCFQDTAZ-QHCPKHFHSA-N 459.908 5.685 0 40 JKAB COc1cc([C@@H]2C3=C(O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc(OC)c1OC 100641699 YDUIKULFHHFVTE-CBZJRKILSA-N 488.540 5.875 0 40 JKAB COc1ccc(Cl)cc1Nc1cnn(C23C[C@H]4C[C@@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl 101095387 GFKOGGGRHOCWKT-OMJMRFRJSA-N 478.376 5.073 0 40 JKAB CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)Nc1ccccc1Sc1ccc(Cl)cc1)C(=O)C2 102715203 DYSBQIKMDLUQGL-QRQCRPRQSA-N 450.025 5.628 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)cc2)cc1C 106698516 HCYIQRNFVOVIMF-OYKKKHCWSA-N 490.556 5.697 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 106741678 DXBSRJOWQWTFJT-RMORIDSASA-N 497.931 6.023 0 40 JKAB C[C@H]1CCc2cc(F)cc3c(O)c(CCc4c(O)c5cc(F)cc6c5n(c4=O)[C@@H](C)CC6)c(O)c1c23 106947446 RPGQPWPKHXVZDL-KBPBESRZSA-N 491.534 5.892 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(F)cc1 106970942 QVVQAGUUJCIFPH-UHFFFAOYSA-N 499.207 7.485 0 40 JKAB COc1c(Br)cc(C(=O)Nc2ccc(C)c(Cl)c2)cc1OCc1ccccc1 107597680 FSROKWZNZNSTNY-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc(Br)ccc2Cl)CC1 107796965 NWYPBJBSOFQHJF-UHFFFAOYSA-N 485.209 5.067 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 107954801 OKXSQEFSYCVFHH-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(c5ccccc5Cl)=CC[C@]4(C)[C@H]3CC[C@@]21C 118914726 BQBVZUDGVJUZTI-CXCXXFILSA-N 481.208 10.455 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 205705390 PRVGSMWCTFNNMA-VCHYOVAHSA-N 466.342 5.172 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 222541121 NXBRBXZDMYDQNT-OAQYLSRUSA-N 465.421 5.321 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(OCc4ccc(C(=O)O)cc4)cc3)N21 222716569 HKQZESGGPCZAKD-AGILITTLSA-N 459.571 5.338 0 40 JKAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1c(F)cccc1Cl 222734637 OQTRINHEJXQWGI-LBPRGKRZSA-N 477.816 5.182 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 222796853 IMUFGSJSSDPLSH-NRFANRHFSA-N 493.431 5.029 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222941131 JMMUGKWZJZXKLH-MRXNPFEDSA-N 451.394 5.013 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 223308459 IACOJQCCWIXISA-AREMUKBSSA-N 463.021 5.276 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)c(C)c1 223348334 GWULAQCWSGYSPB-IRPSRAIASA-N 486.656 5.545 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1C(C)C 223349996 VWKCPHFUQFCNJX-IBGZPJMESA-N 487.482 5.979 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 223379267 YETNYVXIICFFQO-KRWDZBQOSA-N 467.462 5.809 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccccc1Cl)c1ccccc1 223409209 KLXZJYIWDXZRBB-DEOSSOPVSA-N 455.385 5.790 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223415961 NWBKOINRLQABSF-FYBSXPHGSA-N 484.684 6.045 0 40 JKAB CCSc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 223460845 MQODQFJENINWHF-UHFFFAOYSA-N 489.431 5.010 0 40 JKAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223550639 VWAXZLIIWUOAQZ-SANMLTNESA-N 499.438 6.188 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 223586928 FSVLMEVOWOUMEM-NRFANRHFSA-N 463.043 5.163 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1C 223705973 WOZFEPQDKBAQKI-WXVAWEFUSA-N 490.619 5.376 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(C)c1 223709085 KWBFNWBGZHBLCI-CUNXSJBXSA-N 460.593 5.231 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 223748356 OISWFUPFBNVTST-OAQYLSRUSA-N 467.462 5.809 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223775085 FZJBFYXVUNJPCX-RPWUZVMVSA-N 461.974 6.181 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC)cc3)o2)cc1 223783030 ZGDOFMHXDMNBOL-RPBOFIJWSA-N 485.565 5.314 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 224010204 HKQSGVVGJOMPBD-MRXNPFEDSA-N 491.415 5.131 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccccc1OC 224242531 ZNUWDGKGNQOQFH-UHFFFAOYSA-N 465.855 6.207 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)cc(C)c1C 224319501 TUCGEPWVIPBXCI-MHZLTWQESA-N 490.619 5.296 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1ccccc1 224462546 ZVGGNNRSLKOFCY-FTJBHMTQSA-N 473.045 6.379 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 224547020 DDEWEVMNECWZPH-RPWUZVMVSA-N 496.419 6.834 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccncc2)c1C 224557467 DJHTYKDBPLNJEN-UIOOFZCWSA-N 469.614 5.129 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccnc2)N1c1ccc(Oc2ccccc2)cc1 224626691 ZLRPRTZWPMNUMC-WUFINQPMSA-N 489.604 6.237 0 40 JKAB C[C@@H](CNC(=O)c1ccc(CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1)c1ccccc1 224737388 HVDKBHWMKSXETN-KRWDZBQOSA-N 491.440 5.493 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@H](C)C(=O)NC2CCCCC2)cc1 224757098 RKLAMBUTZGHHMD-JOCHJYFZSA-N 464.650 5.538 0 40 JKAB COc1ccc(C(=O)Nc2cccc3ccccc23)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224757334 SRIINELTLXHNNG-UHFFFAOYSA-N 478.545 5.206 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)c(OC)c1 224799670 SHFRFZNNWIKBRL-UIOOFZCWSA-N 486.597 5.075 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224836866 WPVQBOWDIVMOHH-GDLZYMKVSA-N 486.656 5.627 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 224838640 AYPZHLQAWCZUOU-QFIPXVFZSA-N 499.479 5.945 0 40 JKAB Cc1ccc(CN(C(=O)CCc2cccc3ccccc23)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224844155 OGVTZSOAKRYZMR-HKBQPEDESA-N 492.663 6.246 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224900409 WFIYDHXFUUAFDL-SANMLTNESA-N 479.020 5.192 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224912050 VZKPQBQGQUNXRQ-CYBMUJFWSA-N 476.231 5.786 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)ccc1Br 224922626 MALUOZKPJSSQSM-XZOQPEGZSA-N 481.463 6.083 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 225088555 ZZFXEDWSGYGCMX-PMACEKPBSA-N 461.071 5.853 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 225088779 GMBAGNZUAATEKD-VWLOTQADSA-N 483.439 5.701 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(OC)cc1 225119524 KXCJYQNVXHMYMB-MHZLTWQESA-N 480.649 5.419 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225187774 CFRGJXDXFWOHGM-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225212945 JPXAOQCHJOPWDN-DEOSSOPVSA-N 484.612 5.032 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)cc1 225340579 KLEUSYKNDLMXJO-LOSJGSFVSA-N 458.587 5.489 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 225505767 GEVMUNKUHHVMDJ-NDEPHWFRSA-N 474.620 5.623 0 40 JKAB C[C@@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)C1 225529516 ITROJRLYUVYLAP-HXUWFJFHSA-N 489.487 6.945 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225582530 IFDKMYXNXWCXSO-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 225629005 OTOSPSPCYKKQJF-HNNXBMFYSA-N 455.813 5.521 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)c1 225652375 MTPKGVSTBYEMDX-SVBPBHIXSA-N 499.615 5.321 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225676075 BKFGWUPHAMOCAJ-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225691118 FDHNUQBDLOOQAL-KBMIEXCESA-N 491.503 6.772 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 225748822 KZNGBNZTEKMMSQ-LHSJRXKWSA-N 487.830 6.051 0 40 JKAB O=C([C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1)N1CCc2cc(Br)ccc21 225909764 LFJNXNZBZIJQEE-HNNXBMFYSA-N 468.222 5.557 0 40 JKAB CS(=O)(=O)N[C@@H](CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(Cl)cc1 225952604 HQBCRLZJBZGTMM-FQEVSTJZSA-N 461.008 5.110 0 40 JKAB COc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1Cl 225987755 QEUCETLJRDEFQI-UHFFFAOYSA-N 479.385 5.008 0 40 JKAB CCc1cc(Br)cc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1 226052820 KQEXPXWUFCGRGG-UHFFFAOYSA-N 495.483 5.222 0 40 JKAB O=c1[nH]c2c(s1)[C@H](c1ccc(-c3cc(Cl)ccc3Cl)o1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 245237997 BTCQDSXCVJQHHZ-XTKJASAISA-N 450.412 6.656 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@H]4C)c(Cl)c3N2)cc1 245238442 OXIAARDTXJYHNH-KCXAZCMYSA-N 456.896 5.220 0 40 JKAB CC(C)n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(-c3ccccc3)c[nH]c2c1=O 252491319 LMDHHPMFVIWSLN-UHFFFAOYSA-N 486.519 5.722 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccc(OC(F)(F)F)cc1)[C@H]2O 253505227 DAWZZEGVIPPTIP-KOJILUITSA-N 462.552 6.263 0 40 JKAB O=C(c1ccc2ncccc2c1)N1CCC(c2cccc(-c3cccc(C(F)(F)F)c3)n2)CC1 257219316 DGJRHTRDSFJJME-UHFFFAOYSA-N 461.487 6.335 0 40 JKAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257241709 HZGDWYZEWKTLAM-RUZDIDTESA-N 459.496 5.507 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccc3[nH]ncc3c1)C2)C1(Cc2ccccc2F)CCOCC1 257255282 KGWUZVUHQBIAIX-ZEQRLZLVSA-N 461.581 5.054 0 40 JKAB O=C(O)c1cnc([C@H]2CCCCN2Cc2cccc(Cl)c2)nc1CCc1ccc(F)cc1 257276806 NVEWWKMDVCFMKH-HSZRJFAPSA-N 453.945 5.480 0 40 JKAB Cc1ncsc1-c1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N(C)[C@H]3Cc2ccccc2)ccn1 257310817 UGSNQWIYANMMIC-CPIYQPHESA-N 472.658 5.212 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccccc3OCc3ccc(C(=O)O)cc3)N21 260753048 BAAYCKPHQVCBPA-YGOYIFOWSA-N 459.571 5.338 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)[nH]1 260924090 RQAKSHNMZWXVOT-RLSDKQNMSA-N 480.081 6.031 0 40 JKAB O=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408595420 QECPZRZUSKOCFD-QHCPKHFHSA-N 499.419 5.675 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)Cc2ccccc2)cc1 408611108 QJARXPMNDXZIGV-UHFFFAOYSA-N 484.621 5.092 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(Oc2ccccc2)cc1 408617167 IFJGSGSWZDMOCY-UHFFFAOYSA-N 498.910 5.556 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)cc1C 408639861 HINXQFHVYPRDFO-GOSISDBHSA-N 479.374 5.850 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 408644508 GYNIJIYXOLOQIT-LZQZEXGQSA-N 487.383 5.106 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 408648281 WWDZPYMVFRZDIS-UHFFFAOYSA-N 482.360 5.291 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)Nc1ccc(Cl)c(Cl)c1 408666747 PHNHQHZFIGJNKO-UHFFFAOYSA-N 478.159 5.591 0 40 JKAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)N1CCc2ccccc2C1 408703171 DWFOKGMVTCCVDA-AREMUKBSSA-N 463.002 5.313 0 40 JKAB COc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c(OC)c1 408704954 WDJVPJIXSRQCPE-RUZDIDTESA-N 482.989 5.384 0 40 JKAB CCC[C@@H]1Nc2ccc(Br)cc2[C@H](Nc2ccc(Br)cc2)[C@@H]1CC 408718148 MMFQWIOMUVOUSI-IMFGXOCKSA-N 452.234 6.985 0 40 JKAB CCCc1sc(NC(=O)c2ccccc2Br)nc1-c1cc(OC)cc(OC)c1 408836449 RICBQYKIVMOSBZ-UHFFFAOYSA-N 461.381 5.795 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(CSc2ccc(Cl)cc2)cc1 408875329 JNQGOFULTFMZFO-UHFFFAOYSA-N 456.316 7.557 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)N2C(c3ccc(Cl)cc3)=CSC2=N1 408991579 QOQFZQRMVKTIJM-XMMPIXPASA-N 457.986 6.711 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2)N[C@H]1c1cccc(Cl)c1Cl 408991593 QQHSHHUFAOVZJI-FQEVSTJZSA-N 478.401 5.203 0 40 JKAB Cc1sc(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)nc1-c1ccccc1 409014125 MEVVNEWQBMPDAU-UHFFFAOYSA-N 472.979 5.465 0 40 JKAB C[C@H](C(=O)Nc1ccc(Br)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409026303 LJKDHOCHMVUYCN-MRXNPFEDSA-N 489.391 5.035 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1cccc(C)c1 409107028 OIZYKONCGDZPFY-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1)S(C)(=O)=O 409165917 AUKTVVMUKVZAMA-UHFFFAOYSA-N 462.493 5.232 0 40 JKAB O=C(NCCSCc1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409180799 VSDXNTRLZUVVEJ-QUBLTZHUSA-N 468.666 6.646 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@@H](c4ccccc4)[C@H]3C2=O)c(C)c1 409337259 ZBGZAYGCODWEAW-NPHRAETBSA-N 499.566 5.978 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409340762 ASUKORYVLFJDKE-CQSZACIVSA-N 492.432 5.135 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)c(C)c1 409351330 VTOREPPOSZGHAL-UHFFFAOYSA-N 485.407 5.647 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 409385671 CDEHFVAJULEUOX-UHFFFAOYSA-N 485.049 5.603 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)c2ccc(Oc3ccccc3)cc2)cc1 409410095 TWJADFXIVXGCHN-UHFFFAOYSA-N 466.603 5.145 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](O1)c1ccc(CCC(=O)O)cc1O[C@]2(C)CCCNC(=O)c1ccc(Cl)cc1 585266522 CEPJCNJMTHMVNI-PTTJXLIZSA-N 486.008 5.575 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3cc(F)cc(F)c3)CC2)C(=O)N1 643580107 QRBMXYKQDYMPPY-VWLOTQADSA-N 498.614 5.524 0 40 JKAB CN1CCCCCN(C(=O)CCc2ccccc2Cl)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582665 GNKAOAMBEQPIKM-RSXGOPAZSA-N 483.052 5.747 0 40 JKAB C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccsc1)CC(=O)O3 1614471121 XRHQUVWGGSCSKX-DNVCBOLYSA-N 454.544 5.377 0 40 JKAB biogenic Cc1sc2nc(SCC(=O)Nc3ccccc3Cl)n(-c3ccccc3)c(=O)c2c1C 641124 SRFCHWBDTTVFAE-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(-c2cccc(Cl)c2)o1 684426 LBHMJZRJODMSEI-QHCPKHFHSA-N 478.961 6.008 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1nc(-c2ccccc2)cs1 868704 XUKNQUFXJMCDKO-UHFFFAOYSA-N 483.622 5.712 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1 1067629 UEFMTZZNMXOWJS-UHFFFAOYSA-N 493.997 5.790 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccccc3Cl)cc2c1 1327692 SNUCJOKEKFRSJD-UHFFFAOYSA-N 475.976 5.857 0 40 JKAB CC(C)COC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1770251 SEBBCTSQAMDVDE-ZDUSSCGKSA-N 468.855 6.099 0 40 JKAB CCCCCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OC 1799609 SPDFROLTLDCFMM-FOWTUZBSSA-N 477.988 6.801 0 40 JKAB O=C(N[C@H](CSC(c1ccccc1)c1ccccc1)C(=O)O)C(c1ccccc1)c1ccccc1 1873065 DZJZSHMUZUXFOB-AREMUKBSSA-N 481.617 5.911 0 40 JKAB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2)ccc1OCc1ccc(F)cc1 2177248 MKBHGQODGGZXNQ-GDLZYMKVSA-N 498.554 6.583 0 40 JKAB CCC[C@@H]1Cc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)nc(N)c23)CO1 2231433 RGVQXTBAPXIUHQ-CYBMUJFWSA-N 478.437 5.252 0 40 JKAB Cc1ccccc1CSc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCCC1)Cc1ccccc1-2 2240266 DMQNVAIIBQSUFR-UHFFFAOYSA-N 492.688 7.567 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2280339 KJBLZCWWAJXRAI-UHFFFAOYSA-N 483.058 6.670 0 40 JKAB CC[C@H](COC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)CS[C@@H]1c1ccc(Cl)cc1 2346592 USTOZFJXWCDEDG-DNVCBOLYSA-N 473.809 6.248 0 40 JKAB Cc1ccc(-c2csc3ncnc(S[C@H](C(=O)Nc4cc(C)ccc4C)c4ccccc4)c23)cc1 2637164 QGWGBEHIYRCETH-SANMLTNESA-N 495.673 7.756 0 40 JKAB O=C(CCc1c[nH]c2ccccc12)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 2642851 CBMYPWMGNAWQMB-UHFFFAOYSA-N 451.448 6.010 0 40 JKAB COc1cc(CN(C)CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)ccc1OC(F)F 2650536 JWMUFGRKAFQMTH-UHFFFAOYSA-N 488.918 5.252 0 40 JKAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)cc2)n1 2664033 PHRURAOKOPQSRH-UHFFFAOYSA-N 475.932 5.730 0 40 JKAB CCOc1ccc(CCNc2nc3c(-c4cccc(C)c4)nnn3c3ccccc23)cc1OCC 2694187 VAFLOMIIJITXFF-UHFFFAOYSA-N 467.573 5.705 0 40 JKAB CCN(CC)c1ccc(C(=O)NC(=S)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1 3188324 LANFLVUTXWDHJE-UHFFFAOYSA-N 485.487 6.151 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 3188884 KXKDODHJFFULRJ-UHFFFAOYSA-N 463.512 6.510 0 40 JKAB Cc1ccc(C(=O)[C@H](C)Sc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 3251644 CEDKBMUTYMZUFM-KRWDZBQOSA-N 460.624 5.998 0 40 JKAB O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ncc(C(F)(F)F)cc1Cl 3271807 UFMUPDLUVFIRQV-UHFFFAOYSA-N 497.907 5.888 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)c1ccccc1 3279271 JCZIOWUHSCZJML-UHFFFAOYSA-N 485.451 5.968 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)ccc1OCc1ccc(Cl)cc1Cl 3339237 QOGWBNHXIVKJGR-KEBDBYFISA-N 472.299 6.065 0 40 JKAB O=S1(=O)c2ccccc2N[C@H](c2ccc(OCc3ccccc3Cl)cc2)N1Cc1ccccc1 3350195 DITIOCWQBTZAEJ-MHZLTWQESA-N 491.012 6.234 0 40 JKAB Cc1oc2c(cc(NS(=O)(=O)c3ccccc3)c3ccccc32)c1C(=O)OCc1ccccc1 3368425 CWINOVWDYLJXJF-UHFFFAOYSA-N 471.534 6.052 0 40 JKAB COc1cc2c(cc1NC(=O)CN(C)CC(=O)Nc1ccc(Cl)c(Cl)c1)oc1ccccc12 3385154 JHLKKUOZJJAYPR-UHFFFAOYSA-N 486.355 5.410 0 40 JKAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccccc1SCc1c(C)noc1C 3415401 ZQBUUKPOTBPBMS-UHFFFAOYSA-N 451.592 5.383 0 40 JKAB CCCCCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1 5918588 USTDEJNOMIDZMZ-GDLZYMKVSA-N 494.639 7.150 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 6089960 NSHPWODAXDEHTN-UHFFFAOYSA-N 489.616 6.082 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccccc2)cc1Cl 6443288 GFSHCNACPIATCW-UHFFFAOYSA-N 492.048 6.189 0 40 JKAB CCOc1ccc2nc(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3c(C)cccc3C)c2c1 6631082 QFTZNRXJSKBZLI-IBGZPJMESA-N 457.599 6.432 0 40 JKAB FC(F)(F)c1cccc(N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2Cl)c1 8427283 UVIAAXMMKXIUGJ-NRFANRHFSA-N 479.727 7.477 0 40 JKAB Cc1ccc([C@]2(O)c3cccc(Cl)c3[C@](O)(c3ccc(C)s3)c3cccc(Cl)c32)s1 8453483 DMUBOAWDSGCLJE-DNQXCXABSA-N 473.446 6.615 0 40 JKAB C=Cc1ccc(CSc2nc(-c3ccc(C)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 8589139 YAJXWBIXSFFXTD-UHFFFAOYSA-N 467.594 6.280 0 40 JKAB COc1cccc(Nc2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)s2)c1 8719662 JMHPSJOZZKXTJF-UHFFFAOYSA-N 455.609 5.011 0 40 JKAB CCCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Sc4ccccc4)cc3)=NN12 8767460 DUQNKOUEVOZOCF-HHHXNRCGSA-N 469.654 6.583 0 40 JKAB C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NC3CCCCCCC3)C(=O)N21 8791006 RVEBTWGOLBMXQW-BVZFJXPGSA-N 484.600 5.465 0 40 JKAB biogenic CCC(C)(C)c1ccc(OCCCC(=O)OC[C@H]2CCCN3CCCC[C@@H]23)c(C(C)(C)CC)c1 8817444 VFIRJXUWSVPBAV-BVAGGSTKSA-N 471.726 7.029 0 40 JKAB biogenic COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3ccc(Cl)c(C)c3)C2)nc2ccccc21 8828284 YKDHGEHTMKAWQE-FQEVSTJZSA-N 490.003 5.996 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC 8846069 NUPZKYWACCASSL-RUZDIDTESA-N 470.525 5.121 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1ccc2c(c1)OCCO2 8894396 HCQMRZKIFGVVSP-OAHLLOKOSA-N 485.009 5.604 0 40 JKAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)c1 8903090 URLNFIQCLSPSCR-UHFFFAOYSA-N 473.598 6.532 0 40 JKAB COc1ccccc1CN1C(=O)N(C2CCCCC2)[C@H](N(O)C(=O)NC2CCCCC2)C1(C)C 8926385 RGRVZJOCTAJAJC-HSZRJFAPSA-N 472.630 5.104 0 40 JKAB Cc1cc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc4c(c3c2)CCCC4)ccc1Cl 9030647 BQDFSLFAIFOQCG-UHFFFAOYSA-N 480.973 5.704 0 40 JKAB COc1cc(OC)c(NC(=O)COc2ccc3c(=O)c(-c4ccccc4)c(C)oc3c2)cc1Cl 9047375 GPSBCJHINKRFAR-UHFFFAOYSA-N 479.916 5.457 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCC(=O)Nc2cccnc2)cc1 9095209 PTBYNICDLDEGIZ-SSEXGKCCSA-N 486.575 6.112 0 40 JKAB C/C=C(C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C 9133367 QDBZGOIMALIBKV-OEAZNWSWSA-N 455.639 6.404 0 40 JKAB biogenic Fc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9159219 MGMUUBGBQNUQSL-WMZHIEFXSA-N 467.294 5.559 0 40 JKAB Cc1ccc(OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)cc1 9185218 QAFXSTBILSASHQ-SANMLTNESA-N 470.532 6.451 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccco1)c1c(ncn3nc(-c4cccnc4)nc13)O2 9187101 BEBQCYAQMNFWDO-HXUWFJFHSA-N 481.903 5.213 0 40 JKAB CNC(=O)c1c(NC(=O)c2nc(SCc3ccccc3F)ncc2Cl)sc2c1CCCC2 9206535 QAXFKRLDAGBHIJ-UHFFFAOYSA-N 491.013 5.114 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1Cl)c1c(ncn3nc(-c4ccccn4)nc13)O2 9266512 FZCSQZJMCFIWPI-QFIPXVFZSA-N 491.942 5.620 0 40 JKAB CCOc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@@H]3c2ccccc2)cc1OC 9346231 XLKODRAUQKFWAG-CLJLJLNGSA-N 498.608 5.967 0 40 JKAB COc1ccc(/N=c2\scc(-c3ccc(C)cc3)n2CCc2ccc(OC)c(OC)c2)cc1 9347713 XNRNGNMAAHUYIM-DQSJHHFOSA-N 460.599 6.026 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n2)cc1C 9367457 MOYJWXGEARLYQM-IAGOWNOFSA-N 483.659 5.346 0 40 JKAB CSCC[C@@H](NC(=O)C1(Cc2nc3ccccc3s2)CCCC1)c1nc2ccccc2[nH]1 9463348 WQYNKVNBCHJKQG-HXUWFJFHSA-N 464.660 5.886 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)Cc2cccc3ccccc23)s1 9599887 UGRLAAWMQSOUSK-UHFFFAOYSA-N 499.017 5.265 0 40 JKAB CC(C)N(C(=O)CN1C(=O)N[C@](C)(C2CCCCC2)C1=O)c1ccc(Nc2ccccc2)cc1 9716525 LQTNBOJKRCROLS-HHHXNRCGSA-N 462.594 5.062 0 40 JKAB CS(=O)(=O)c1ccc2nc(N(CCc3cccs3)C(=O)c3nc4ccccc4s3)sc2c1 10097992 GXCRVXNEGVANOB-UHFFFAOYSA-N 499.664 5.261 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](NCc2ccc(C(=O)N3CCCCC3)cc2)c2ccccc2)c1 10213239 OKQFYZAFCQDHLL-HHHXNRCGSA-N 455.602 5.399 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1C[C@H](c1ccco1)N1CCCC1 11913776 KQHSXMFXZNLTBA-HYBUGGRVSA-N 474.944 5.422 0 40 JKAB CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc4ncsc4c3)nc12 12140865 QNWNZYMVKYZFIS-UHFFFAOYSA-N 454.621 5.293 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)c1 12476332 LSRIWLTYFJOTHI-MHZLTWQESA-N 476.642 5.518 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccccc1Cc1ccccc1 12608304 UVVIHJJNXBQCFY-UHFFFAOYSA-N 477.593 5.651 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCCC4)cc1 12640027 NWBMIYCEODZLPE-UHFFFAOYSA-N 454.621 5.383 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C(C)C)cc3)ccc2Cl)cc1 12643054 YYHGAZJKPZDKPX-UHFFFAOYSA-N 458.967 5.525 0 40 JKAB O=C(COC(=O)c1cc(-c2cccnc2)nc2ccccc12)Nc1nc(-c2ccccc2)cs1 12658323 ABLHYXCNRKIHJL-UHFFFAOYSA-N 466.522 5.216 0 40 JKAB O=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 12753545 BIMKRECTFWQHPY-INIZCTEOSA-N 475.948 5.156 0 40 JKAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)c1nnc(-c2cccs2)o1 12983502 TWSYOFWVDKBOCH-TZMCWYRMSA-N 474.995 5.194 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(F)cc2)cc1 13025481 KTIWQWQPTKSJEJ-XMMPIXPASA-N 450.510 5.264 0 40 JKAB C[C@@H]1Sc2ccc(C(=O)NC[C@@H](c3ccccc3Cl)c3c[nH]c4ccccc34)cc2NC1=O 13060438 JHKIBUCZKNKAKI-KXBFYZLASA-N 476.001 5.816 0 40 JKAB CCc1ccccc1N(C(C)=O)c1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1 13115948 FFCIKMQIHWOFGC-UHFFFAOYSA-N 480.571 5.461 0 40 JKAB COc1ccc(-n2c(SCC(=O)N[C@H]3CCCC[C@H]3C)nnc2-c2ccccc2)cc1Cl 13141821 XEUXJQWZWKEYFV-UZLBHIALSA-N 471.026 5.383 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(OC)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13495102 SOJVYRAEYRFOAF-DEOSSOPVSA-N 488.636 5.130 0 40 JKAB CCOC(=O)[C@@H]1CCCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(Cl)cc4)nn23)C1 13562725 LSFNZRVNCCAUFF-HXUWFJFHSA-N 460.965 5.496 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cc3cc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)ccc3s2)c1 13584383 HEZDWIRDIVJPLC-UHFFFAOYSA-N 499.057 6.390 0 40 JKAB CN(c1ccc2sc(C(=O)NC(C)(C)C)cc2c1)S(=O)(=O)c1ccc(Br)cc1 13584500 OQYIAIRKGZAKCA-UHFFFAOYSA-N 481.437 5.017 0 40 JKAB CC(C)c1ccc([C@@]2(C(=O)NC3CCCCC3)CC(=O)N2c2ccc(Br)cc2)cc1 13591918 SPAKLBUCOWBSPC-RUZDIDTESA-N 469.423 5.654 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(Cl)ccc2Cl)cc1Cl 13609567 RYFRWMGUXLHPOL-UHFFFAOYSA-N 473.743 6.397 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]32CCOC(C)(C)C2)cc1 13617247 HPYNXNDLAQDAFI-NFBKMPQASA-N 457.368 5.287 0 40 JKAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc(C)c1Br 13683693 VIFGBVCVMZFKJL-UHFFFAOYSA-N 481.390 5.056 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)o4)=NN23)cc1OC 13748097 HSSHEFPTMXYKQR-JPYJTQIMSA-N 469.335 5.610 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc2ccccc2c1 13759169 QUENEMRYTACVHE-DSNGMDLFSA-N 489.358 6.198 0 40 JKAB CC(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc1 13776224 UCCZDYZTTPGDCO-GJZUVCINSA-N 491.385 6.544 0 40 JKAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 13994810 WCAKLKHCJCQMGL-QHCPKHFHSA-N 452.576 5.209 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3C)ccc2Cl)c1 14154101 QTXRVKNIAGSBDD-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ncc(Cc2c(Cl)cccc2Cl)s1 14244055 GFRWHFHMNWNNDY-KRWDZBQOSA-N 464.399 5.482 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccccc3F)nc2C(=O)Nc2ncc(C)s2)cc1 15860697 BISGKIOIXJFMEY-UHFFFAOYSA-N 482.631 6.385 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1ccc(Cl)cc1 15895689 BFEWZBHVLSDCCY-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OC(=O)c1ccccc1 15946369 RNGSBOPJNCDTOM-DEOSSOPVSA-N 491.613 5.561 0 40 JKAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1)c1ccc(Cl)cc1 20023772 XVYDWMSVBADAIF-RBUKOAKNSA-N 471.022 5.190 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(C)c(Cl)c2)cc1 20035438 YWETWJHKTUJBSO-SANMLTNESA-N 499.076 6.056 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(Cl)cc2C)cc1 20037023 BANHIAONMUWWJL-VWLOTQADSA-N 499.076 6.056 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)cc1 20042219 NICRNLLSOIUFMJ-LJQANCHMSA-N 452.576 5.325 0 40 JKAB CCN(CC)Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 20110730 GORKBBBDVRLQDT-UHFFFAOYSA-N 486.037 5.543 0 40 JKAB O=C(c1ccc(Br)cc1)N1C(=S)C(c2ccc(Cl)cc2Cl)=NC12CCCC2 20152302 RLUCPQCAUWRYJD-UHFFFAOYSA-N 482.230 6.299 0 40 JKAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 20489314 QGBHHQINXRUBAY-HSZRJFAPSA-N 472.994 5.554 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4nn(-c5ccc(F)cc5)nc4c3)o2)cc1Cl 20610397 DVMXKZNBKLZIJO-JLHYYAGUSA-N 472.907 6.433 0 40 JKAB O=C1C[C@@H](c2ccc(Cl)cc2)Cc2nc3nc(SCc4cccc5ccccc45)nn3cc21 20632548 JEFGYIHKFPLJMP-IBGZPJMESA-N 470.985 6.136 0 40 JKAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)oc2c1 20867838 ZWUNZEUAVCEOAH-UHFFFAOYSA-N 455.441 5.778 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc(C)c1Cl 21124271 OCPCBWHXLHNGLX-UHFFFAOYSA-N 492.447 5.322 0 40 JKAB CCCn1c(SCc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)nc2ccccc2c1=O 21243730 GLGIKSJZPARXQY-UHFFFAOYSA-N 488.638 5.681 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](CC(C)C)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 21936847 ILXUGLPSHZZHLF-PKTZIBPZSA-N 476.646 5.965 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22276656 HRDBIZQDCGYGSY-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB COc1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)c(Cl)c2-c2ccc(OC)c(OC)c2)cc1 22754334 TYXOIJRLUGFVNP-UHFFFAOYSA-N 494.975 5.962 0 40 JKAB CCc1c(C)sc2nc(SCc3cc(-c4ccco4)on3)n(C[C@@H]3CCCO3)c(=O)c12 27573827 HHPBAUWCYLJXSF-HNNXBMFYSA-N 457.577 5.048 0 40 JKAB COc1cc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)c(OC)cc1Cl 27970689 WQAYCBMFPDICKD-UHFFFAOYSA-N 478.774 5.234 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCN(c5ccccc5)CC4)c(C)c3cc2c1C 30819196 DXABSOULQGJMOU-UHFFFAOYSA-N 458.558 5.054 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2c(C)c3cc4c(C)c(C)oc4cc3oc2=O)CC1 30819485 AJVPVWNQKGLMPT-UHFFFAOYSA-N 493.003 5.708 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 30861522 INNDFAXUWSBCGF-OAQYLSRUSA-N 497.375 5.729 0 40 JKAB COc1cc(OC)cc([C@@H](Nc2nc(-c3ccccc3)nc3ccccc23)c2nccn2C)c1 32853518 KOBYDXZDHVIWNK-XMMPIXPASA-N 451.530 5.249 0 40 JKAB O=C(COc1ccc(Cl)cc1Br)Nc1cc(Cl)ccc1C(=O)N1CCCC1 32931713 CDHJGTIAKWKAHT-UHFFFAOYSA-N 472.166 5.009 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\C(=O)N(Cc4ccco4)C(=O)N=C3O)o2)c(Br)c1 33385434 GSYLQEWCMQSZAP-YBEGLDIGSA-N 455.264 5.113 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C)cc4C)c3C)C(O)=NC2=S)cc1 33782125 FMODWYRIVDHCFN-HZHRSRAPSA-N 457.599 5.945 0 40 JKAB CCOc1ccc([C@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)cc1 35147355 IIBJFJMWXVGUMN-VWLOTQADSA-N 453.498 5.232 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 35317511 MVPZVGZJATYLQA-NRFANRHFSA-N 457.349 5.069 0 40 JKAB CCC[C@H]1CCc2c(c(-c3ccc(OC)c(OC)c3)nc3c(-c4ccc(Cl)cc4)c(C)nn23)C1 35325695 JRKYDJBTNYSWOT-SFHVURJKSA-N 476.020 6.947 0 40 JKAB COc1ccccc1NC(=O)Cn1c2ccc(C)cc2c2ncn(Cc3ccccc3Cl)c(=O)c21 35400099 HMGWZIRWOJNWGS-UHFFFAOYSA-N 486.959 5.009 0 40 JKAB C[C@H](OC(=O)/C=C/c1c(Cl)nc2sccn12)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 39608427 QAZMMGQPWRKTPS-PZIAFJOJSA-N 472.781 5.178 0 40 JKAB Cc1nc2nc(N3c4ccccc4C[C@@H]3C)[nH]c(=O)c2c(=S)n1-c1ccc2ccccc2c1 40386943 KKTCQLNJFMHPIU-HNNXBMFYSA-N 451.555 5.383 0 40 JKAB Cc1nc(NC(=O)C[C@H]2CCCCO2)sc1-c1csc(Nc2ccc(Cl)c(Cl)c2)n1 40556446 NSSPIINIUQNHKC-CYBMUJFWSA-N 483.446 6.523 0 40 JKAB Cc1ccc(OCCSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1C 59182086 AYNZYPAAOOFRAR-UHFFFAOYSA-N 462.640 6.114 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(OC)cc4OC)cc3n2)cc1 59294329 FPYNOYZIMKBVKQ-UHFFFAOYSA-N 464.953 5.686 0 40 JKAB CCC[C@@H](NC(=O)Cn1c(S)nnc1-c1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 60368315 SGTZJGANGYXQOW-QGZVFWFLSA-N 468.932 5.564 0 40 JKAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C=C12 61997592 VLZRPLWEPPNQPC-XFLMGFCPSA-N 462.556 5.142 0 40 JKAB biogenic Cc1cc(CSc2ccccc2C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)no1 62731520 IZOCEUHOYAITNO-UHFFFAOYSA-N 498.652 5.850 0 40 JKAB CCc1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1 64558256 HCYQKWJLISMAAT-VWLOTQADSA-N 475.610 6.012 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1ccc(Br)cc1 67216193 NEJREXQKUHXAMT-UHFFFAOYSA-N 490.379 5.080 0 40 JKAB O=c1c2sccc2nc(SCCOc2ccc(F)cc2)n1CCc1ccc(Cl)cc1 71327643 GFCIXNFEVDLSPV-UHFFFAOYSA-N 460.983 5.664 0 40 JKAB Cc1ccc(-c2noc(-c3cccc(NC(=O)[C@H]4CC(=O)N(c5ccc(C)cc5)C4)c3)n2)cc1 72242803 SCVQYDLDEWUXGD-NRFANRHFSA-N 452.514 5.012 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1cc(F)cc(F)c1 72328282 FMSWXEBYLVVIMU-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB CCCC[C@@H](CC)CN1c2ccc(Br)cc2Sc2cc(Br)ccc21 90426453 BKMNQLRBGNJKPI-CQSZACIVSA-N 469.286 8.031 0 40 JKAB O=C(/C=C/c1cccs1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 96398794 YIBDAZBLSVXIOG-VLJNEPHTSA-N 493.459 7.891 0 40 JKAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)ccc1OCc1cccc(Cl)c1 101113242 VMLMMWGSJCHEAD-AIDMAPPWSA-N 486.058 6.330 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)CC(c3cccs3)=Nc3cc(C)c(C)cc32)c(Cl)c1 102301317 GPZXUODVDZAYTD-UHFFFAOYSA-N 451.979 5.823 0 40 JKAB COC(=O)CN1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(OC)c(OC)c1OC 102715394 LZVDANIYCMUDNO-XMMPIXPASA-N 480.561 5.151 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)c(C)c1 102765153 PZQIEIGSQXECJF-XPWALMASSA-N 466.459 5.373 0 40 JKAB COc1cc(-c2cs/c(=N/c3ccc(C)cc3)n2N/C=C2/C=Nc3ccccc32)cc(OC)c1OC 102960577 GHDQMAYYGSPQOO-DIJKMLODSA-N 498.608 6.084 0 40 JKAB Cc1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)cc1C 103013145 RFGJFIQFIVPWEU-LEAFIULHSA-N 477.516 5.375 0 40 JKAB C[C@@H]1CCCCN1C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CCC2 103140855 PXQCXBCTTUGNRI-JUJXNAJKSA-N 470.569 5.375 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)C1 103248614 LOHRDCRJSVCIAF-WZOHSFFVSA-N 489.085 5.297 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(Cl)cccc3Cl)cc2)cc1C 108100109 YNHXOYMHRMGJJY-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 222590784 ZBBOQSTWMBLECI-HSZRJFAPSA-N 473.375 5.061 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3c(C)c(C)n(-c4ccc(Cl)cc4)c3C)N21 222671871 NGEZVSBZXXRRII-WUMKDDEVSA-N 451.039 6.430 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl 222686784 CYIUPZSWSIEVIB-LBPRGKRZSA-N 494.271 5.697 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC(C)C)cc1 222696440 DKKDAGLZRWWNCX-HSZRJFAPSA-N 463.449 5.820 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222780437 OGABOODOJCLWFI-MUUNZHRXSA-N 490.619 5.179 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 222792933 QMJLMFQTZDUJLO-DEOSSOPVSA-N 477.476 6.381 0 40 JKAB O=c1sc2cc(S(=O)(=O)NCc3ccc4ccccc4c3)ccc2n1Cc1ccc(Cl)cc1 222824608 BKQVHIPIYDWSLV-UHFFFAOYSA-N 495.025 5.396 0 40 JKAB COc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1OC 222936145 DPXJXXUEJFZVCS-MRXNPFEDSA-N 495.447 5.275 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 222951779 IMINMGXFTIHXJT-AREMUKBSSA-N 497.466 5.948 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(OC)c(C)c1 223050770 LYQQIWJCRMFZGT-NRFANRHFSA-N 479.042 5.103 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)cc1 223123803 ADQASLCVUHNTNG-BJKOFHAPSA-N 461.587 5.433 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)c(Cl)c2)cc1 223463082 JQDXNDJLLQQCRY-IBGZPJMESA-N 471.022 5.865 0 40 JKAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223482424 QAOOOQXKSVOQRC-KKSFZXQISA-N 471.450 5.341 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCOc3ccccc3C(C)(C)C)ccc2C)cc1 223696361 JFFNWAACEPUZML-UHFFFAOYSA-N 480.630 5.211 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1Cl 223914801 YIGXLSSCPDRAPM-CLJLJLNGSA-N 489.044 6.547 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2C)c(C)c1 223972850 IKQHNLGCCDCAPF-UHFFFAOYSA-N 485.609 5.651 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)ccc1C 224004385 MLWCLEJJNMANNA-GIGWZHCTSA-N 486.656 5.409 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 224070825 XMPOOULSUFKLAX-OAQYLSRUSA-N 450.623 5.227 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224153888 SFXATLZHNSXLEB-SANMLTNESA-N 497.466 6.011 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224178576 ZRHHNEBNQIEIFW-SFHVURJKSA-N 465.034 5.210 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4ccccc4OC)c3)ccc2s1 224248491 NBQLBIMLENGLPD-UHFFFAOYSA-N 477.538 5.536 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 224251288 OVVWKAIVXUVDBA-RPBOFIJWSA-N 460.002 6.789 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1cccc(C)c1 224385678 YIPIVYZTZSOBEZ-UHFFFAOYSA-N 467.565 6.804 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 224425495 PMIUSNOEJKTVSY-SANMLTNESA-N 492.660 5.614 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 224490633 IYTUTBGNCCWYTR-QFIPXVFZSA-N 477.432 5.547 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 224594660 OIXGPRUNAIXEBS-GOTSBHOMSA-N 469.595 5.365 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1ccc(C)c(C)c1 224626686 HIFXAARTBGOJBB-UHFFFAOYSA-N 469.965 6.204 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224788507 IWYRQLJURNFTAP-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccc(OC)c(C)c1 224953556 QAKGPBXFKRAJNI-HSZRJFAPSA-N 480.630 5.611 0 40 JKAB COc1ccc(CN(C(=O)CCCOc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224969584 DCECDWIIUFSFJZ-JOCHJYFZSA-N 466.622 5.029 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225003663 ISMHECZSJCCSOD-GOSISDBHSA-N 461.433 5.445 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 225092194 QYBIVQXILLCPIZ-VWLOTQADSA-N 470.654 5.624 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 225138662 QFQLAQXLPZEYNV-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 225177278 ONAAWICUSJYTQW-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225246129 ZYODWQBXZVXGSN-OAQYLSRUSA-N 465.421 5.323 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 225336619 ZMLGPZQYAFVZSU-LJAQVGFWSA-N 470.657 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225366541 HFPQBSGETZKGMI-LEWJYISDSA-N 452.639 5.257 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225369731 VHUCKMFAZNMIJL-MUUNZHRXSA-N 476.705 6.216 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)cc1 225426910 SIQHDVAKHBRQEW-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)N[C@H](C)CC)cc1 225744472 JHAYITSJMVURBF-HOYKHHGWSA-N 477.476 6.211 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(N2CCCCCC2)cc(N2CCCC2)n1 225982429 HWHKXEVFNSUIMG-UHFFFAOYSA-N 492.737 5.646 0 40 JKAB COc1cc(N2CCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225984754 RPBLORKEUHGFML-UHFFFAOYSA-N 474.074 5.317 0 40 JKAB COc1cc(C)ccc1OCC(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257204420 AUNJWCCHVFQAJX-LJQANCHMSA-N 454.954 5.021 0 40 JKAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 257273557 NHCWLOSTSWDUAT-HHHXNRCGSA-N 481.951 5.185 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@](C)(Cc2ccc(C(C)C)cc2)O3)cc1 257324914 WQTAUMSMDUDJLR-HKBQPEDESA-N 485.624 5.711 0 40 JKAB O=C(c1ccnc(Cc2ccccc2F)c1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257339735 ZCYXHPNVDYHFSK-QFIPXVFZSA-N 473.523 5.549 0 40 JKAB CC(=O)O[C@H]1C=C2C(=CC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)/C=C/[C@H](C)C(C)C)[C@]2(C)CCC(=O)C[C@H]12 257350561 YLJSYWPEEOESBD-GAGIEDTESA-N 452.679 7.081 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](CC(C)C)c3ccccc3)cc2)S(C)(=O)=O)c1 260760845 BIJQYVYVLCTGIN-AREMUKBSSA-N 478.658 5.787 0 40 JKAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1OCC 408586540 OYDSOFBWWHSVQS-UHFFFAOYSA-N 456.520 5.247 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)CC1 408636889 VONSSZFIXRZXMK-UHFFFAOYSA-N 457.961 5.100 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)c(C)c1 408643370 ALZFANAWZPGLAP-UHFFFAOYSA-N 497.016 6.009 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4cccc(C)c4C)cc3)C(=O)[C@@H]2C1 408684012 ODDAASNFEOUDJQ-UKILVPOCSA-N 480.564 6.194 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(C)c(Cl)c3)n2)c1 408697756 JDMYXTHSFDYWSB-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CSc1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704327 MBJLKAZNWLTWGX-DEOSSOPVSA-N 469.031 6.088 0 40 JKAB CC(C)c1cc(I)ccc1NC(=O)CSc1cccc2cccnc12 409004969 CNUBQWDRHAYWON-UHFFFAOYSA-N 462.356 5.694 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccc3ccccc3c2)o1 409008182 VYYFQXZJNQSZJS-CYBMUJFWSA-N 474.369 6.400 0 40 JKAB O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)Nc1cccc2ccccc12 409020199 ZTRPXHMQEHFGHW-UHFFFAOYSA-N 488.396 6.272 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)Cc2cccc(Cl)c2)cc1 409056355 DETXMGAIQIRCEX-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2cccc(C)c2)C(C)C)n1CC 409056586 SAJHWKUWLBEVLX-QHCPKHFHSA-N 479.650 5.027 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCCOc2ccccc2Cl)cc1 409085742 CZWUIOVKRMHMII-UHFFFAOYSA-N 466.006 6.081 0 40 JKAB Fc1ccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1 409094190 CURWDROCBIOMOC-UHFFFAOYSA-N 460.361 6.551 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3ccccc3C)n(-c3ccc(C)cc3)c(=O)c2c1C 409111546 CPKLXIXAPBUORO-UHFFFAOYSA-N 463.628 5.666 0 40 JKAB Cc1cccc(NCc2cc(Br)cc(Br)c2OCc2ccc(Cl)cc2)c1 409116518 VJMVBLQRKIITPA-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3F)n(-c3ccc(OC)cc3)c(=O)c2c1C 409118394 PZPGTJXANGHQTE-UHFFFAOYSA-N 497.617 5.587 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 409144680 ZUAYPAADCVWOGZ-DEOSSOPVSA-N 499.991 6.264 0 40 JKAB Cc1cccc(C)c1N1C(=O)c2ccc(C(=O)OC(c3ccccc3)c3ccccc3)cc2C1=O 409176439 NHHBWWSNMIKJBQ-UHFFFAOYSA-N 461.517 6.050 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 409177414 DRVYIULEIMLNPR-HHHXNRCGSA-N 483.409 7.123 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2)N1CCN(c2ccc(F)cc2)CC1 409182922 PLWQNUHDFGJYOO-RZVVXSKCSA-N 481.615 6.085 0 40 JKAB CC(=C\c1ccccc1)/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)c(Cl)c2)C1=O 409200829 JKDSLPALGUXNEI-BUHHDHKDSA-N 491.794 5.724 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O 409356898 OONOMPPSAZHITR-UUASQNMZSA-N 471.749 5.336 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(C)cc1 409389042 LILTYDMEMGJLAU-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB CC(C)[C@@H]1C[C@H](c2cccc(Cl)c2)CO[C@H]1c1ccc(OCCCN2CCCCC2)cc1 585291802 GLDAUZBHFPRYNF-WIRXVTQYSA-N 456.070 7.112 0 40 JKAB CCN1CCCCN(C(=O)CNc2ccc(C)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562651 WSEFETXNNJOYDD-MHZLTWQESA-N 499.655 5.182 0 40 JKAB O=C(C1[C@@H]2CCCC[C@@H]12)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570260 VAKJHWMZZFBABR-CLJLJLNGSA-N 464.694 5.549 0 40 JKAB Cc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OC[C@H](CC(C)C)NC2=O)CC1 643580081 QAEBQYSIIMSAML-VWLOTQADSA-N 476.661 5.554 0 40 JKAB CC(C)(C)CCN1CCCCCCCN(C(=O)c2cccnc2)c2ccc(C(=O)O)cc2C1 643583817 BFZBTTGXKFPDHP-UHFFFAOYSA-N 451.611 5.629 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(Cc3cccc(OCCCn4nc(C)cc4C)c3)CC2)cc1 2037931559 KQLBYHWWGZJUHE-LJAQVGFWSA-N 477.649 5.073 0 40 JKAB CC1=CCC[C@H](C)[C@H](Cc2cnco2)OC(=O)C(C)=CCC[C@H](C)[C@H](Cc2cnco2)OC1=O 2048392538 LVEHBOBGUJZZBO-MQQADFIWSA-N 470.566 5.010 0 40 JKAB biogenic O=C(CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)CC(=O)Nc1ccccc1 898447 BYBDBFRITVZEAM-UHFFFAOYSA-N 492.988 5.190 0 40 JKAB O=C(Nc1ccccn1)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCc2ccccc2)cc1 956712 NHXOWCMDNNILDM-HHHXNRCGSA-N 492.604 5.229 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1cnccn1 1331944 WMDKQZMAURBYLV-SANMLTNESA-N 484.531 5.037 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2c(C)noc2C)cc1 1353818 ZOHCXDGZKRHVAT-XMMPIXPASA-N 465.619 5.494 0 40 JKAB O=C(O[C@@H](OC(=O)c1cc(Cl)cc(Cl)c1)c1cccc2ccccc12)c1ccccc1 1679645 GTTQGQZRIGLSRL-VWLOTQADSA-N 451.305 6.859 0 40 JKAB O=C(Oc1ccccc1-c1nc2ccccc2o1)c1cc(Br)ccc1Br 2061760 IWWRFPODEDNPCW-UHFFFAOYSA-N 473.120 6.239 0 40 JKAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccc4)C(=O)N23)cc1 2093565 GKXZDNODYYKUKV-IAPPQJPRSA-N 463.581 5.812 0 40 JKAB biogenic COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C)cc3Cl)nc2c1 2228842 SRKQXBNPVGZTNH-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB CC(C)O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2264925 CCZKKSZWRZUCRV-UCGGBYDDSA-N 450.563 7.015 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)cc3)nc2c1 2593181 PMECNTXTNAUESJ-YRNVUSSQSA-N 467.352 7.025 0 40 JKAB Cc1cccc(C)c1-n1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nc2ccccc2c1=O 2643190 PKMXOVOJOREMMB-UHFFFAOYSA-N 474.973 5.998 0 40 JKAB Cc1cc(-c2csc(Nc3ccccc3C(F)(F)F)n2)c(C)n1CCc1ccc(Cl)cc1 2646393 QZMXKQCCUWSOBI-UHFFFAOYSA-N 475.967 7.887 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 2759613 VOHSMKCPQCVCFX-RBUKOAKNSA-N 469.603 5.803 0 40 JKAB Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CCN(C4C5CC6CC(C5)CC4C6)CC3)cc12 2767105 SXWPKHOAYVURQS-UHFFFAOYSA-N 481.684 5.889 0 40 JKAB OC(c1ccccc1)(c1ccccc1)[C@@H]1OC2(CCCC2)O[C@H]1C(O)(c1ccccc1)c1ccccc1 3133966 MHPUKJYZMJMREY-LOYHVIPDSA-N 492.615 5.913 0 40 JKAB Cc1ccc([C@@H](NC(=O)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1F 3177704 IKWXTMGPOQVMMA-CQSZACIVSA-N 454.554 6.130 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@H]2Sc2nc3ccccc3o2)cc1 3227070 KIJTUCGXEFORGX-LOSJGSFVSA-N 472.591 6.156 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)COc1c(Br)cc(Br)c2cccnc12 3233237 DBZDONOWWQSNSD-GFCCVEGCSA-N 476.168 5.116 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2C)cc1 3234320 CHAJFBYIEIHNRR-UHFFFAOYSA-N 470.594 5.624 0 40 JKAB CC(C)c1ccc(-n2c(SCC(=O)Nc3c(F)cccc3F)nc3ccccc3c2=O)cc1 3248470 XFCXFLXNCCKNET-UHFFFAOYSA-N 465.525 5.518 0 40 JKAB Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)c1 3328306 SCOWGYSRGVAKFO-HSZRJFAPSA-N 494.620 6.283 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)c2ccccc2)c1C 3352230 HYPJNQZRCCTMQG-KRWDZBQOSA-N 459.571 5.128 0 40 JKAB C[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCc5ccccc54)n(C4CCCC4)c(=O)c23)C1 3418556 NLJPMSCDFDDTRM-MRXNPFEDSA-N 479.671 5.379 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(OCCC(C)C)cc2)N2C(=O)CCSC2=N1 3637558 LBPSACKHHCYERO-RUZDIDTESA-N 478.614 5.505 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccccc2Br)cc1 3655377 RJCUCLPRQGUIND-UHFFFAOYSA-N 450.288 5.687 0 40 JKAB Cc1c(C)c2c(c(C)c1OCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 3974003 LCFWOFKPFDWYLR-CEFNRUSXSA-N 488.753 8.598 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)n2Cc2ccco2)cc1 6245178 OMSRTYMZUAUYKY-UHFFFAOYSA-N 461.591 5.188 0 40 JKAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCc2ccccc2)cc1 8606571 GWXZMNPJTRLTCK-HHHXNRCGSA-N 453.542 5.707 0 40 JKAB aggregator CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2cc(C)ccc2C)CC1=O 8755249 HQGJWTKNFSBQAC-HSZRJFAPSA-N 453.586 5.815 0 40 JKAB CCOc1ccc(Nc2sc(C(=O)c3ccc(C)cc3)c(N)c2S(=O)(=O)c2ccccc2)cc1 8756889 OXHHCQKZYNHGOF-UHFFFAOYSA-N 492.622 5.845 0 40 JKAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(OC)cc2)c2cc(Cl)ccc23)cc1 8768690 NSJPWBCYYDSYJJ-UHFFFAOYSA-N 493.976 5.078 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccc(I)cc4)c3)nc2c1 8964396 NHWLEQRPRMBIMR-UHFFFAOYSA-N 468.294 5.969 0 40 JKAB CCCCc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 9064835 PJKIVCQCSZKQHS-ZRDIBKRKSA-N 473.425 7.122 0 40 JKAB COc1cccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)[C@@H]2CCCC[C@@H]2S3)c1 9232020 ROKYFPAQRWSTNF-UXHICEINSA-N 497.617 5.243 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1CSc1nnc(NC(=O)c2ccccc2Br)s1 9280096 IPAOVGYHFUUTLQ-UHFFFAOYSA-N 490.492 6.760 0 40 JKAB COc1cc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc(Cl)cc2)cc(OC)c1OC 9327971 ISFHREPBWKMZSO-UHFFFAOYSA-N 481.957 5.860 0 40 JKAB C[C@@H](c1nnc(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 9377657 RTSRFZPGNOCXIP-QYBDOPJKSA-N 499.615 6.227 0 40 JKAB COc1ccccc1-c1c(C)noc1-c1ccc(OCc2ccc(Br)cc2)cc1O 9409802 IFFARPZHAVDVGL-UHFFFAOYSA-N 466.331 6.373 0 40 JKAB biogenic COc1ccccc1[C@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)N3CCCC[C@@H]3c3cccnc3)c2N1 9411132 HDENPXMMFKPITC-KCZVDYSFSA-N 485.510 5.314 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N(Cc2c(C)noc2C)c2ccccc2)c1 9613535 VNQMAZMBCCSLOJ-UHFFFAOYSA-N 486.663 5.034 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3sccc3C(N)=O)n2C2CCCC2)cc1 9632072 MLMOJUOTCJQOGJ-UHFFFAOYSA-N 483.663 5.249 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)nnc1-c1cccs1 9647550 CPGXQJZWCYFURM-IBGZPJMESA-N 462.600 5.286 0 40 JKAB CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc(Cl)c(Cl)c3)n2)cc1 9730787 CAIVYLKZEOGNSI-HWKANZROSA-N 491.400 5.349 0 40 JKAB CCOc1ccccc1NC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CC[C@H](C)C2 9781494 KRXQWIPEPGKUEH-INIZCTEOSA-N 499.032 6.195 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1ccc(F)cc1 9790318 MBCAVIGUKBZPJJ-UHFFFAOYSA-N 457.914 5.266 0 40 JKAB O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 10218333 FSSYQZFPMLSDIU-UHFFFAOYSA-N 455.388 5.310 0 40 JKAB Cc1csc2nc(-c3ccc(NC(=O)c4ccccc4I)cc3)cn12 10250988 GILZJKWNXSZUMD-UHFFFAOYSA-N 459.312 5.228 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 12196626 WDYTUKUDRYHNLV-AJTFRIOCSA-N 460.530 5.353 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(Br)cc3)no2)n1Cc1ccco1 12415724 WNPIIZLNNDSSDH-UHFFFAOYSA-N 495.358 5.143 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccnc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 12477222 SXHZUXZBAPWSOT-DEOSSOPVSA-N 451.567 5.048 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)c3ccc(Br)cc3)sc3c2CCCC3)cc1 12484587 NMCQXWGDRIWSBW-UHFFFAOYSA-N 454.389 6.181 0 40 JKAB O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)Nc1cc(Cl)ccc1N1CCOCC1 12587907 OZYNITATHAVAFK-UHFFFAOYSA-N 482.820 5.788 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)c1cc2c(s1)CCCC2 12600059 XHWUWHRERIMXHZ-UHFFFAOYSA-N 462.980 5.039 0 40 JKAB O=C(OCc1ccco1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1 12655749 AHDGWBKARCDPLL-UNOMPAQXSA-N 460.711 5.210 0 40 JKAB O=C(COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)Nc1ccccc1-c1ccccc1 13028477 FPAWEQJHRZVOJI-SEJPIABJSA-N 467.656 5.838 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1 13041192 KOLYOGWUWJRPGB-UHFFFAOYSA-N 475.614 6.015 0 40 JKAB COc1ccc(Cc2nc(Oc3ccc(C(C)=O)cc3OC)c3c4c(sc3n2)CCC4)cc1OC 13055653 RNNKRCBXRQTCBH-UHFFFAOYSA-N 490.581 5.792 0 40 JKAB CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13064698 JHODLFBGIPOEKN-AREMUKBSSA-N 488.611 5.215 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CNC(=O)Cc1coc2cc(C)c(C(C)C)cc12 13137288 GRHWQAHFTUEFMV-UHFFFAOYSA-N 457.368 5.233 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)c3cc(C)n(-c4nccs4)c3C)o2)c1 13149103 QTJOXRNKUFZAGQ-UHFFFAOYSA-N 454.577 5.104 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)nc2ccc(F)cc12)Nc1ccccc1 13400473 PAGHDGBJKDEDTO-UHFFFAOYSA-N 468.351 5.929 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2ccc(C)cc2)c(OC)c1 13503508 GVJPLSPUMKEHKD-SANMLTNESA-N 476.573 5.361 0 40 JKAB C[C@@H]1CCc2c(C(=O)OCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)csc2C1 13524979 BIIYPOUTCSLTPN-QVKFZJNVSA-N 482.989 5.654 0 40 JKAB Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)c(Cl)c1 13616289 OMDOPFWCNBJSMI-GOTSBHOMSA-N 481.770 6.451 0 40 JKAB CCCCOc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1 13631192 YTXQFOCCAYBILP-UHFFFAOYSA-N 495.417 6.452 0 40 JKAB O=C(Nc1c(C(=O)Nc2cccc(Cl)c2)cnn1-c1ccccc1)c1ccc(Cl)cc1 13940444 LMFCMSKTWCACDL-UHFFFAOYSA-N 451.313 5.684 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1 14275543 MEOKMPYKYWHVKE-UHFFFAOYSA-N 487.625 6.877 0 40 JKAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 14275748 NUQHGWFDAIVJMP-UHFFFAOYSA-N 493.588 6.362 0 40 JKAB COc1c(C(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc2ccccc2c1Br 14278731 ZDVXJLYNSMVPFL-UHFFFAOYSA-N 479.330 6.017 0 40 JKAB COc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)[C@]3(C)CC3(Cl)Cl)c1)O[C@@H]1CCCC[C@H]21 15081002 WGDMZWOWVWTFKZ-PJCFOSJUSA-N 490.427 6.372 0 40 JKAB Cc1c(C(=O)Nc2ccc(Cl)cc2)sc2c1[C@H](c1cccc(C(F)(F)F)c1)CC(=O)N2 15106750 NFSIIMRRTMHSCF-INIZCTEOSA-N 464.896 6.455 0 40 JKAB COc1ccc(OC)c(NC(=O)N[C@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)c1 15778723 ZLBSZGXPRZAQGK-OAQYLSRUSA-N 464.909 5.318 0 40 JKAB O=C(O[C@@H]1CCCCC1=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2 16044657 LOFDCVVTKMHHJS-INTAXFPDSA-N 455.510 5.509 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)ccc21 16162928 DHJJHOFKYMQTPT-UHFFFAOYSA-N 497.620 5.644 0 40 JKAB C[C@@H](NCc1cc(Br)ccc1OCc1ccccc1)C12CC3CC(CC(C3)C1)C2 16576148 YOHGDFIQDCZVFO-VIAIDJOKSA-N 454.452 6.723 0 40 JKAB Fc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2cnn3-c2ccccc2)cc1 17200400 UFRFMHYEAIKNLD-UHFFFAOYSA-N 465.536 5.025 0 40 JKAB CCN(CC)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2ccc(F)cc2s1 17287610 QFUMDMODGQIUBE-UHFFFAOYSA-N 475.589 5.655 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1 20016560 KXGPMYSBXKTOCY-AWEZNQCLSA-N 494.457 5.072 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)cc(C)c3C)cc2)c1 20492738 GMZZYQRCNAVLFB-OAQYLSRUSA-N 466.603 5.436 0 40 JKAB CCOc1cc(CNc2cc(C(=O)O)ccc2OC)cc(Br)c1OCc1ccccc1 20880592 HGTWNTBLNCNCCM-UHFFFAOYSA-N 486.362 5.746 0 40 JKAB CCc1ccc(NC(=O)C[C@H]2C(=O)N(CCc3c[nH]c4ccccc34)c3nc4ccccc4n32)cc1 21005863 KDYOZIBQRWYDKX-SANMLTNESA-N 477.568 5.239 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccc(F)cc2)cc1 22277142 KGANUWJGDIWQQT-UHFFFAOYSA-N 490.556 5.760 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 22429113 LFGNTAPKDHYDLB-NDEPHWFRSA-N 488.584 5.235 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3ccc(C)c(C)c3)c(Br)c2-c2ccc(C)c(C)c2)o1 22751558 ORRZZPMMYCYLOG-UHFFFAOYSA-N 493.401 6.641 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2cc(-c3ccccc3)sc2c1=O 23127058 CHMWUVWOJCMZLO-UHFFFAOYSA-N 475.517 5.412 0 40 JKAB Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2cccc(OCCC(C)C)c2)cc1 24193214 BIYHDEWEHDOGHK-VWLOTQADSA-N 491.609 5.751 0 40 JKAB CC(=O)Nc1ccc(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)cc1 24469381 FVFZKEBHFDYGIL-NRFANRHFSA-N 459.527 5.454 0 40 JKAB COc1ccccc1-n1c(SCc2coc(-c3ccc(F)cc3)n2)nnc1-c1cccs1 25537491 CSVBHDLUXROBSM-UHFFFAOYSA-N 464.547 6.091 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 27664079 AUDRSMRCTVLBOH-KRWDZBQOSA-N 464.370 5.083 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccc(F)cc2)o1)N1CCN(c2cccc(Cl)c2)CC1 29518725 QGAWPRUJYPTXES-UHFFFAOYSA-N 461.924 5.764 0 40 JKAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(C)cc1 30757565 RTTJGTNTETYAOV-NLFFAJNJSA-N 466.603 5.209 0 40 JKAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 30856461 VHTSHCQQTRIWPS-AWEZNQCLSA-N 465.358 5.200 0 40 JKAB Cc1ccsc1CNC(=O)c1cnc2sc(C(=O)NCc3sccc3C)c(C)c2c1 32912246 IEWNOFPFXFRGOS-UHFFFAOYSA-N 455.630 5.205 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)CSc4ccccc4)cc3s2)c1 33000810 UYKLIWMXSIZUBG-UHFFFAOYSA-N 493.679 6.375 0 40 JKAB O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)N(Cc1ccccc1)Cc1ccccc1 33642259 ANYKHABFFLSQPR-UHFFFAOYSA-N 491.012 5.983 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(F)cc2)c(OCC)c1 33769751 JHBOQZQPZSVYJZ-QHCPKHFHSA-N 468.550 5.571 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2cc(Cl)ccc2C)cc1OCc1ccccc1 33776560 IIXMVTNJKXGLAF-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB O=C(c1cc(F)c(F)c(F)c1F)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 34738107 OEEMHTKZNBDQSK-OQASFTBKSA-N 464.462 6.680 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N12 35844054 BHILAFPBTYDLPB-NSBPXKJOSA-N 496.994 5.601 0 40 JKAB Nc1c(-c2nc(-c3cccc(Cl)c3)cs2)nnn1-c1ccc(Br)cc1F 38486709 DQBLPSPGIIWTKA-UHFFFAOYSA-N 450.724 5.195 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43727100 CEMSFMQVNAQHFL-WOZUAGRISA-N 469.368 5.124 0 40 JKAB Cc1ccccc1[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 44904226 AUAVMCMEBOTVSF-UZUQRXQVSA-N 491.440 5.362 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2c(C)noc2C(C)C)cs1 45399218 LDJBKXYTKMFXHX-UHFFFAOYSA-N 467.469 5.623 0 40 JKAB Fc1ccc(-c2nn(CN(Cc3ccccc3)C[C@@H]3CCCO3)c(=S)n2C[C@@H]2CCCO2)cc1 48374262 KLTQLKILHXWHTK-ZEQRLZLVSA-N 482.625 5.038 0 40 JKAB CN(c1cccc(Cl)c1)S(=O)(=O)c1ccsc1-c1nc(-c2cccc(C(F)(F)F)c2)no1 49001820 YFWXNOKOKKOSRY-UHFFFAOYSA-N 499.923 5.962 0 40 JKAB COC(=O)CC1=CC(SCC(=O)Nc2ccc(C)cc2Br)=Nc2ccccc2N1 49421641 QIMGUOLKAHLNPT-UHFFFAOYSA-N 474.380 5.032 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(Cn2cnc(C(=O)Nc3ccc(C)cc3Cl)c2)cc1 49422015 LYOIFZNVRRIEJL-UHFFFAOYSA-N 474.948 5.406 0 40 JKAB CCOc1cc(/C=C/C(=O)Nc2ccccc2CN(C)C(=O)OC(C)(C)C)ccc1OC(F)F 58133786 SBEAWXIAHADCKC-WYMLVPIESA-N 476.520 5.706 0 40 JKAB O=C(c1ccncc1)N1N=C(c2ccccc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 68606214 OEPVAHWNJTXKPT-NDEPHWFRSA-N 469.548 5.926 0 40 JKAB CC(C)CN(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCN2C(=O)OCc2ccccc2)cn1 72214553 BXPDUEBYZXRWHG-QFIPXVFZSA-N 453.583 5.953 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(F)cc(F)c3)nc3ccsc3c2=O)c(C)c1 72328286 XKEFVJRLAINJSO-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB COc1cccc(N(C(=O)/C=C/c2c(Cl)nc3sccn23)c2nc3ccccc3s2)c1 89470124 PIIXLVFCAOSQJF-MDZDMXLPSA-N 466.975 6.046 0 40 JKAB O=C(C[C@@H](Cn1cccc1)c1ccc(Cl)cc1)NC1CCN(Cc2ccc(F)cc2)CC1 95473323 KYVUZSJSHFBFAJ-QFIPXVFZSA-N 453.989 5.235 0 40 JKAB O=C(c1ccco1)N1N=C(c2ccccc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 95940924 UHXJSQWXKSKTKF-DEOSSOPVSA-N 464.550 6.185 0 40 JKAB O=C1Oc2ccc(Br)cc2[C@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(Cl)cc3)[C@@H]12 96306208 GOJZXZLIRGABBS-ILXRZTDVSA-N 480.792 5.366 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)c(OC)c3)CC(O)=C2[C@H]1c1ccc(C)cc1 101489099 LUZBHPKFKFGUOJ-WKRVVKTRSA-N 496.607 6.972 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(N2C(=O)[C@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)cc1 102099248 SUGPTCPIEDWDQW-HLAWJBBLSA-N 493.390 6.319 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C(=O)N1c1ccc(Cl)c(F)c1 103024148 BLTJNFJXLBTNNP-PCCBWWKXSA-N 491.733 5.837 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)c1 106708575 PAFWNPIJYLMZJA-QFEZKATASA-N 472.997 6.888 0 40 JKAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@@]21C 123327966 DESKMGPXRKEZPC-NODXGFKRSA-N 490.681 5.708 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)cc2)c1 215180153 FFWSMKJHDWCBHC-YSURURNPSA-N 493.968 6.193 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 222749762 LTKSNBVQIWWRMA-OAQYLSRUSA-N 451.394 5.013 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2cccc(Cl)c2C)cc1 222836636 IPAJNAJDOPASFB-UHFFFAOYSA-N 493.028 5.622 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCc2ccc(Cl)cc2)cc1 222996713 YAWRRIZLJVKCAH-GOSISDBHSA-N 485.411 5.278 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc2c(c1)CCCC2 223053791 UQLKETAWWCNBFS-AREMUKBSSA-N 497.060 5.925 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)C)cc1 223184903 YLPPFNXAMKOAIM-MOPGFXCFSA-N 489.454 5.283 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 223315233 IHOLYPKQSLCGTG-RUZDIDTESA-N 479.020 5.112 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 223328733 NQAANUHGYOJUNP-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 223351137 NFIKWGBPHWKTKB-RUZDIDTESA-N 499.438 5.457 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 223406582 UAWLBZIMCDNRCF-SVEHJYQDSA-N 470.657 5.709 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C(=O)NCC(C)C)c2ccccc2)cc1 223562447 XODZLYDPWRXDHQ-NDEPHWFRSA-N 458.602 5.170 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 223808598 CKOVJPAAXRLVHW-SANMLTNESA-N 465.037 6.150 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223920625 AZTSUQPPTIBMJM-KRWDZBQOSA-N 495.845 5.042 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223929980 VPRQOKSDDNGKJT-QGZVFWFLSA-N 477.432 5.411 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1ccc(Sc2ccc(Cl)cc2)nc1 223994161 FFTOBHYLFRCZQF-UHFFFAOYSA-N 468.091 7.075 0 40 JKAB COc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 224048103 RBTLVZPCRJRQBB-GOSISDBHSA-N 475.054 5.307 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C)cc1 224050458 CTEQQWBHTCFNTQ-MUUNZHRXSA-N 456.630 5.402 0 40 JKAB Cc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NCC(C)C)c1 224166688 NKVLVSALEZKAJM-XMMPIXPASA-N 456.630 5.707 0 40 JKAB Cc1ccc(OCCNC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1Cl 224168131 CURCTJGAYLPOHL-UHFFFAOYSA-N 455.813 5.362 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224191786 HDJDLLCXNLSEAR-MHZLTWQESA-N 486.656 5.744 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224289039 PSCJBTUELHLWDN-MHZLTWQESA-N 456.630 5.401 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1 224379119 NPQRIUIKIFBDKF-IZZNHLLZSA-N 453.615 5.627 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224482288 XBJGKGNKQNJAQB-RPWUZVMVSA-N 489.000 5.489 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccn(C(C)C)c3)cc2)cc1 224695250 IZQMHXYGHWGQRT-KAYWLYCHSA-N 468.626 6.742 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC1CCCCC1 224704161 FRVMPWVEFSQAJM-GOSISDBHSA-N 461.433 5.711 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccn(C(C)C)c3)cc2)cc1 224729323 MRGQNIWOXPAMAZ-SXOMAYOGSA-N 484.625 6.442 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224810807 JIUSFZMXLZZVKR-IBGZPJMESA-N 457.014 5.147 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2SC)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224828056 PBAOHFPBGZGVQI-UHFFFAOYSA-N 484.643 5.189 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 224868634 ALUHFJSGWSOKJM-FQEVSTJZSA-N 485.839 5.605 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1CCCNc1ccccc1 225050240 HXLNREIYKOJHCC-CLJLJLNGSA-N 459.663 5.863 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225050788 YSBIXPNXHNSQPU-RRPNLBNLSA-N 467.642 5.655 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)cc1 225056166 LFULGFIHMPQTIP-UIOOFZCWSA-N 498.608 5.515 0 40 JKAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COc2ccccc2)cc1 225087623 ITURUHRZRYXDAV-RRPNLBNLSA-N 497.624 5.098 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 225117574 FEBXTXVDPMTRMA-VQTJNVASSA-N 489.454 5.085 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NC2CCCCC2)cc1 225151292 COKSYMAHBJLRBU-RUZDIDTESA-N 471.041 5.538 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225270105 LYRJJGFXFLVFKL-WJOKGBTCSA-N 496.695 6.243 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 225576473 FHCILGUTOKVKRR-SVBPBHIXSA-N 499.615 5.321 0 40 JKAB O=C(NCCNc1ccnc2cc(Cl)ccc12)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 225907962 DOTTZWIUVOLPDX-QGZVFWFLSA-N 491.850 5.635 0 40 JKAB CN(c1ccc(CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225987443 NSPZLVWCGZVGCN-UHFFFAOYSA-N 483.804 5.653 0 40 JKAB Cc1ccccc1Cc1cccc(C2CCN(C(=O)C3(c4ccccc4F)CCOCC3)CC2)n1 257207949 BKAXKEOHPMWYQW-UHFFFAOYSA-N 472.604 5.574 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(C)c2)cc1 408608104 OMGJFHCURHNRTC-UHFFFAOYSA-N 456.995 6.044 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(Cl)cc1 408695627 SFVLSWAVBCRYBI-UHFFFAOYSA-N 493.412 5.971 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(C)c3C)nn2-c2ccc(Cl)c(Cl)c2)cc1 408697238 GKNRQYHUNHCBKL-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccccc1Oc1ccccc1 408700597 IMKVSLHACOWZRB-UHFFFAOYSA-N 464.587 5.460 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccc(Cl)cc1Cl 408905980 BPPMFCNONIBMHF-UHFFFAOYSA-N 490.195 6.353 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl 408924886 RQFDFXACGADQIX-OCKHKDLRSA-N 486.282 5.705 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)Cc2c(F)cccc2Cl)cc1 409007849 ZSFQGMHIQDETEA-UHFFFAOYSA-N 495.403 5.579 0 40 JKAB O=C1N/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C(=O)N1c1ccccc1 409009754 BTJWCWHZAMAUNZ-DEDYPNTBSA-N 483.749 5.779 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)c(Cl)c2)cc1 409106791 PCWJSXILMPURIK-UHFFFAOYSA-N 456.398 6.466 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c2ccccc21)N1CCCC1 409136677 SRVIRDWYPKSTTM-BKUYFWCQSA-N 465.962 5.158 0 40 JKAB COc1ccc(-c2sc(NC(=O)CCC(=O)c3cc(C)ccc3C)nc2-c2ccccc2)cc1 409197651 LJKROKFENDHDSX-UHFFFAOYSA-N 470.594 6.704 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1F 409245136 NXBNQPOALZZJFR-OEAKJJBVSA-N 460.505 5.205 0 40 JKAB CCCN1C(=O)S/C(=C\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)C1=O 409354112 YGMFTPXRUYUFJB-NHDPSOOVSA-N 455.576 5.263 0 40 JKAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCC3CCCC3)Cc3ccccc31)N2Cc1ccncc1 643577506 OUVMRBPNWYJHTL-IZLXSDGUSA-N 488.676 5.170 0 40 JKAB COc1ccc(C(=O)c2ccc(OC)c3c(C(=O)c4ccc(OC)cc4)ccc(OC)c23)cc1 670417824 MIBOLWKUJKGHES-UHFFFAOYSA-N 456.494 5.336 0 40 JKAB COc1ccc(-c2nc(-c3ccccc3OCc3ccccn3)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547201099 WHADLAWVTLBKKD-UHFFFAOYSA-N 481.508 5.361 0 40 JKAB Nc1c(C(=O)Nc2cccc(Cl)c2Cl)sc2nc(C(F)(F)F)cc(-c3ccco3)c12 659887 DORXZPYZFFSUMK-UHFFFAOYSA-N 472.275 6.716 0 40 JKAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2)N(Cc1ccccc1)Cc1ccccc1 673808 IMRLZDBUOAJSTQ-ILBGXUMGSA-N 490.529 6.386 0 40 JKAB O=C(NCc1cccs1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 845240 VWWVPGXJHQAOBG-UHFFFAOYSA-N 481.297 5.169 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccccc3CC)cc2c1 894872 ZDLXUJYLKVQZQP-UHFFFAOYSA-N 461.656 6.114 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)/C=C/c3cc(Br)ccc3OCC)n2)cc1 941493 YVLBTTAZCRHLGC-KPKJPENVSA-N 473.392 6.022 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc4sc5ccccc5n34)c2C)cc1 947660 CUSVDKOOUFLCTM-UHFFFAOYSA-N 476.627 5.589 0 40 JKAB COc1ccc(CCNC(=O)Cc2c(SC)c3ccccc3n2Cc2ccccc2)cc1OC 1089966 NMSAHDLXPSXIDY-UHFFFAOYSA-N 474.626 5.330 0 40 JKAB Cc1cc(SCC(=O)Nc2ccccc2C(F)(F)F)nc(SCC(=O)c2ccccc2)n1 1223977 FVWJNIFMWKOPFI-UHFFFAOYSA-N 477.533 5.510 0 40 JKAB CCc1cc([C@@H](c2ccccc2F)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1236006 JIACWQKOZLMSBD-XMMPIXPASA-N 451.611 5.429 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 1371340 KQTAJTVOFGMODF-UHFFFAOYSA-N 489.959 5.761 0 40 JKAB COC(=O)c1ccc(CN2C(=O)[C@H](C)N(C(=O)c3cccc(C(F)(F)F)c3)c3ccccc32)cc1 1381876 JEYUPCFKMODDCL-INIZCTEOSA-N 482.458 5.074 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)c(C)c1 1839314 KSZQWDPXJVPBDK-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB COC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CC[C@H](C)C2 2088498 HKWLDOXKTVTXIZ-VIFPVBQESA-N 454.400 6.433 0 40 JKAB Cc1c(CCC(=O)NCC2CCC(C(=O)O)CC2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 2160307 ALCRLVQDCOUCDC-UHFFFAOYSA-N 481.589 5.393 0 40 JKAB biogenic Cc1cc(C)c(NC(=O)[C@H](C)Sc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)c(C)c1 2181754 XKZJWGDSCGOOCC-IBGZPJMESA-N 489.666 6.902 0 40 JKAB COc1ccc(CN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2ccc(O)c(OC)c2)cc1 2210119 DJHSSDUMIZCHDO-XMMPIXPASA-N 491.927 5.223 0 40 JKAB Cc1ccc2c(c1)[C@@](C)(c1ccc(Cl)cc1)CC(C)(C)N2C(=O)COc1ccc2ccccc2c1 2269655 IUROFEWXPXHOIX-WJOKGBTCSA-N 484.039 7.702 0 40 JKAB O=c1/c(=C/c2ccc(-c3cccc(Cl)c3)o2)sc2nc(-c3ccccc3Br)nn12 2365921 BSDNWXAFFJLKNL-WQRHYEAKSA-N 484.762 5.042 0 40 JKAB CCc1cc([C@@H](c2ccc(Br)cc2)N2CCCC2)c(NC(=O)c2ccccc2)s1 2551870 NPVKEEWPSFXOCP-JOCHJYFZSA-N 469.448 6.511 0 40 JKAB O=C(COc1ccc2cc(Br)ccc2c1)N(CCc1ccccc1)CCc1ccccc1 2644300 DDAILQCWSKOWMP-UHFFFAOYSA-N 488.425 6.295 0 40 JKAB O=C(/C=C/c1ccccc1)OCC(=O)c1ccc(-n2nncc2-c2ccc(Br)cc2)cc1 2684811 YOAQFCZAHBNWRM-GIDUJCDVSA-N 488.341 5.136 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(SC)cc2)n2ncnc2N3)cc1 2707387 PNXVJHQALNKXHV-LOSJGSFVSA-N 482.565 5.347 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1F)Nc1ccccc1Cl 2715924 HCLNTACXPMPCPV-UHFFFAOYSA-N 479.920 5.655 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)n1c(=O)c(-c2nnc3n2CCCCC3)cc2ccccc21 3174771 LRGDJBUXHZFPDC-UHFFFAOYSA-N 468.344 5.373 0 40 JKAB Cc1ccc(C(=O)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1S(=O)(=O)N1CCCCC1 3234333 ZRIMKFKXQVXBFO-UHFFFAOYSA-N 497.686 5.843 0 40 JKAB C[C@H](OC(=O)Cc1ccc(Cl)cc1Cl)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 3247203 PXVBVGUSJVZRGI-VIFPVBQESA-N 454.659 5.779 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1 3365044 GOBPDGRWANCISW-LJQANCHMSA-N 489.616 6.646 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(Nc4cccc(C)c4C)s3)n2)c(O)c1 3395841 JNZOHLXNUBDUFG-UHFFFAOYSA-N 483.644 5.767 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)c1 3655500 LFYVKGZUBUWVBT-KRWDZBQOSA-N 492.369 6.449 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 3656486 XCFVQTFANCVWPR-SANMLTNESA-N 487.527 5.517 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1c1ccc(Cl)cc1 3768522 FNTBPYIGWYBUBM-LICLKQGHSA-N 450.730 7.148 0 40 JKAB CCN(CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O 6193213 YJDGTIDXJKJBJK-UHFFFAOYSA-N 485.097 5.099 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)c1cccc2ccccc12 6348639 ZBNRQYFGILVJNG-AREMUKBSSA-N 471.582 5.403 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 8437818 MOCBJNRWVTUFTM-UHFFFAOYSA-N 451.935 5.592 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21 8725918 CBOADTCHMNPKCM-JOCHJYFZSA-N 476.005 5.269 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCc1ccc(OC)cc1 8837904 PUFFWLAJDOJZEB-UHFFFAOYSA-N 472.537 6.161 0 40 JKAB biogenic Cc1nc2sc(C(=O)N3c4ccccc4Sc4ccc(C(F)(F)F)cc43)c(N)c2c(C)c1C 8856536 UXQJMDJLYYERDO-UHFFFAOYSA-N 485.556 7.266 0 40 JKAB COc1cc(O)c(-c2nc(-c3ccccc3)nc(C(F)(F)F)c2-c2csc(C)n2)cc1C 8873456 UTZGBFRTFGJMPV-UHFFFAOYSA-N 457.477 6.284 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)C(c1ccccc1)c1ccccc1 8893440 GHWCCKFMOUCAMZ-UHFFFAOYSA-N 477.589 5.818 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc(OCC)c1OCC 8959088 JPIDFPFBNJMTSV-UHFFFAOYSA-N 498.620 5.543 0 40 JKAB Brc1ccc2c(c1)[C@H]1CC(c3ccco3)=NN1C1(CCC(c3ccccc3)CC1)O2 9018925 NCOVMVAMKKHSTI-WOVMLBJDSA-N 463.375 6.640 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1cccc(Cl)c1 9057524 OVEXINMUVPUFMF-UHFFFAOYSA-N 482.030 5.710 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC 9159900 VHLWSQUFZJANOZ-HHHXNRCGSA-N 498.579 6.132 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc2c(c1)OCO2 9353336 SSDWZRQHJNXSIH-IRUDFWQZSA-N 473.550 5.553 0 40 JKAB CCCCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3C)c3ccccc23)cc1 9394483 NINUSQDPMHEDKK-UHFFFAOYSA-N 499.680 6.453 0 40 JKAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1nnc(SCc2ccc(Cl)cc2)s1 9492529 LWARLKQFHIEHCC-UHFFFAOYSA-N 483.928 5.491 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccccc1 9503290 QXTZAAVHSIKGGC-QFIPXVFZSA-N 475.526 5.254 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3ccc(COc4ccc5c(C)cc(=O)oc5c4)cc3)CC2)c1C 9510082 AQKMZVMVFCQHKM-UHFFFAOYSA-N 482.580 5.260 0 40 JKAB CCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3ccc4c(c3)OCO4)ccc2c1=O 9530458 QZPKBXFPZUYWPY-UHFFFAOYSA-N 489.480 5.039 0 40 JKAB Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1c(F)cccc1Cl 9582425 DIUFLUIVFZJEMA-UHFFFAOYSA-N 473.788 5.179 0 40 JKAB O=C(CSc1nnc(NC(=O)c2cccc(Cl)c2)s1)Nc1cccc(C(F)(F)F)c1 9599959 GZXABQRYDRMQHN-UHFFFAOYSA-N 472.901 5.193 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc1 9908105 HUMYGZPZUUMIEV-FQEVSTJZSA-N 467.577 5.723 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OCc5ccccc5)cc4)cc3n2)cc1 9968688 HDFFECKAXKHPPU-UHFFFAOYSA-N 464.525 5.569 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CSCC(=O)Nc2cc(C)on2)c1 9980884 BFQNGYUMUKKNRS-UHFFFAOYSA-N 495.479 5.113 0 40 JKAB CN(C)CCCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2ccc(F)cc2s1 10067638 UJRUBNLOVCQMRB-UHFFFAOYSA-N 490.629 6.311 0 40 JKAB Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc3c(c(-c4ccccc4)c12)CCCC3 10076726 HFTUGAIUKLITHV-UHFFFAOYSA-N 467.516 6.695 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 10235601 YGCXXRCWJNFTPT-IBGZPJMESA-N 488.078 5.207 0 40 JKAB O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)NC1CCN(Cc2ccccc2)CC1 10280896 VTYHGXDYLKMOPV-UHFFFAOYSA-N 465.597 5.722 0 40 JKAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 10433830 XJLDBAHRUBSZPC-LLVKDONJSA-N 469.312 5.114 0 40 JKAB COc1cc(CN2CCC(C(=O)N[C@H](C)c3ccccc3)CC2)ccc1OCc1ccccc1 12285418 BJLFCJKYDQUMMQ-JOCHJYFZSA-N 458.602 5.364 0 40 JKAB COc1ccc(C2=NO[C@H]([C@@](C)(O)CC[C@H]3[C@](C)(O)CC[C@H]4C(C)(C)CCC[C@]43C)C2)cc1 12402428 GCMAYKSXNKXCQZ-LKHFXBLPSA-N 457.655 5.713 0 40 JKAB CCc1ccc(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 12482937 VFUIWBPTQUQAPL-MHZLTWQESA-N 478.633 6.216 0 40 JKAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1cc2sc(Nc3ccccc3)nc2s1 12553986 QRNOAIGPMOBZBX-IBGZPJMESA-N 482.606 5.044 0 40 JKAB c1nc(SCCCCSc2ncnc3sc4c(c23)CCCC4)c2c3c(sc2n1)CCCC3 12625384 ONFRGCTUNPRIKH-UHFFFAOYSA-N 498.768 7.118 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1N[C@@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1 12660464 JCELUIBYHUPXHN-HNNXBMFYSA-N 482.408 5.067 0 40 JKAB CCOc1ccc(NC(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)cc1OCC 12774063 YDSVMUKTIYROJG-UHFFFAOYSA-N 477.590 5.083 0 40 JKAB O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 12848067 FLYPKSWZESSQJN-LEWJYISDSA-N 484.457 5.180 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 12855918 KKUWKOFBKYUJCP-UHFFFAOYSA-N 465.303 6.115 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc([C@@H]3COc4ccccc4O3)o2)c2ccccc2)cc1 12876429 YAXRLEQXLXFXEA-FCHUYYIVSA-N 459.527 5.363 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)cc1 13026479 GVEPBYOKVNWDMN-AREMUKBSSA-N 460.574 5.082 0 40 JKAB Cc1csc2nc(COC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc(=O)n12 13037950 VLXKJQSLUOSKCT-UHFFFAOYSA-N 456.608 5.041 0 40 JKAB C[C@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)c1ccc2ccccc2c1 13038350 DRWJOWDVFISXJK-SFHVURJKSA-N 458.631 5.729 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13064798 XKOLODUXEZJPJJ-XMMPIXPASA-N 464.658 5.563 0 40 JKAB Cc1cccc(-c2nn(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)c(=S)n2-c2ccccc2)c1 13070076 OWBCKNBRZXXDSB-DEOSSOPVSA-N 484.625 5.945 0 40 JKAB COC(=O)c1c(NC(=O)CSc2nnc(Nc3cccc(C)c3C)s2)sc(C)c1C 13117331 ABIOXEYADNDMMH-UHFFFAOYSA-N 462.622 5.094 0 40 JKAB O=c1c2cc(I)ccc2nc(-c2ccccc2)n1-c1c(Cl)cccc1Cl 13301588 GYEOLKDHUUFOTG-UHFFFAOYSA-N 493.131 5.964 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 13498271 VNPKTFNTGTUNRN-AREMUKBSSA-N 464.631 5.836 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498523 FMXBZGVFBFSLLO-VWLOTQADSA-N 490.677 5.789 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)Oc1ccccc1Cl 13870888 ZDJGMDFKCUAPBZ-CYBMUJFWSA-N 481.405 5.484 0 40 JKAB COc1ccc(-c2nn(Cc3cc(C)ccc3C)c(-c3ccc(OC)cc3)c2Br)cc1 13960444 LLJFPVGFTMONCV-UHFFFAOYSA-N 477.402 6.662 0 40 JKAB O=C(Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1cccc(C(F)(F)F)c1 14055456 VQCPGJZNIPWMKI-UHFFFAOYSA-N 465.460 5.791 0 40 JKAB COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1C 14153364 UMHIQXFTGLAJAK-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB CCc1ccc2oc(-c3ccc(C)c(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)nc2c1 14272396 QXJMOKYXQPONIV-UHFFFAOYSA-N 468.597 7.431 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cccc(Cl)c2)ccc1NC(=O)c1ccccc1Cl 14276074 YJSVDVHMZQHFAX-UHFFFAOYSA-N 474.369 5.381 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)NC12CC3CC(CC(C3)C1)C2 14276368 NIJDUDHVQZOWJK-DUXPYHPUSA-N 475.441 6.226 0 40 JKAB COc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 14399399 SXYTVAKNOVUZBT-AWEZNQCLSA-N 495.384 5.209 0 40 JKAB C[C@@H]1CC=C2C(=C(Nc3cccc(C(F)(F)F)c3)C(=O)N2c2cccc(C(F)(F)F)c2)C1 15320333 NBJPNSWFMHRPPA-CYBMUJFWSA-N 452.398 6.751 0 40 JKAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc(-c4nc5cc(C)ccc5o4)cc3)n2)cc1 15669634 QDIGTJDQXKXXNJ-UHFFFAOYSA-N 468.513 5.823 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 16216084 HANHVJMVFCUNSI-WKWYISCVSA-N 481.523 5.266 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3nc4cc(Cl)cc(Cl)c4o3)ccc2C)c(OC)c1 16347610 KGFMSXRSWCQOPA-UHFFFAOYSA-N 457.313 6.380 0 40 JKAB O=C(Sc1nc(-c2ccc(Cl)cc2)sc1Nc1ccccc1)c1cccc(Cl)c1 16490506 ADTYFRFVUNJJCX-UHFFFAOYSA-N 457.407 7.793 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)c3)nc2c1 16611140 YJJBHWJGWNFRFP-GOSISDBHSA-N 487.625 6.922 0 40 JKAB CCn1c(SCC(=O)N2CCOc3ccc(C)cc32)nc2c(-c3ccc(C)cc3)csc2c1=O 16846248 ZRGNCAMMNWJTFI-UHFFFAOYSA-N 491.638 5.279 0 40 JKAB COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13C=C(C(C)C)[C@@H](C[C@@H]12)c1c(OC)ccc(OC)c13 17145480 RBBZVTLSFMUCIE-HCDOLZEMSA-N 452.635 6.421 0 40 JKAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](c5ccccc5)CC[C@H]4C3=O)c2)c1C 17988501 UIMWCFOZLCNVKW-SDUSCBPUSA-N 452.554 5.629 0 40 JKAB CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 18100810 HRXCMALIDFAQLU-GSDHBNRESA-N 490.531 5.064 0 40 JKAB COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)nc3sc(-c4ccccc4)cc13)CC2 18473759 KTHVOPJDJNFHPQ-UHFFFAOYSA-N 491.638 5.361 0 40 JKAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c12 19973088 OLSIPHBJWOGHLB-MHZLTWQESA-N 494.599 5.323 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccccc1 20459858 XZAHEOCPIPHCAQ-OAQYLSRUSA-N 456.995 5.639 0 40 JKAB Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 20491155 HJGIIRCBPKDAPK-FTJBHMTQSA-N 496.636 5.790 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)COc4c(C)cc(Cl)cc4Cl)cc3n2)cc1Cl 20610896 YFMPTGWLVYUUPM-UHFFFAOYSA-N 491.762 5.715 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2c3c(ccc2c1=O)OCN(Cc1cccs1)C3 20714134 ORGRMYKPAHVICA-UHFFFAOYSA-N 473.472 5.901 0 40 JKAB biogenic O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN(Cc2cccc3ccccc23)CC1 20730213 QGEJSCIFNKCLFP-XMMPIXPASA-N 478.390 5.027 0 40 JKAB CCCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255339 CHLKMOIWRMZKLC-UHFFFAOYSA-N 461.949 6.021 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 22742446 FNHJFJMDVRCJFW-GOSISDBHSA-N 484.983 7.832 0 40 JKAB CCc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)nc12 22889357 UCRPGSHSLOLQNW-DEOSSOPVSA-N 470.638 6.593 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CN3CCN(C/C=C/c4ccccc4)CC3)cs2)cc1 23248731 UVJKPMUUNDPZOO-JXMROGBWSA-N 460.647 5.221 0 40 JKAB Cc1sc2nc(CN3CCCCC3)nc(Sc3nnc(NCc4ccco4)s3)c2c1C 23619791 AUQRASVKMIABGB-UHFFFAOYSA-N 472.665 5.502 0 40 JKAB CCCCCOc1cccc(/C=c2\sc3nc(-c4ccc(OCCCC)cc4)nn3c2=O)c1 27022643 GIBBVKQGOAKXLS-NKFKGCMQSA-N 463.603 5.114 0 40 JKAB CCc1cccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-n2cccc2)c1 27546300 HHCGBVPEAXJAPX-UHFFFAOYSA-N 459.619 5.649 0 40 JKAB O=C(NC[C@H](c1ccc(Cl)cc1)N1CCCCC1)c1cc(-c2ccc3c(c2)CCCC3)on1 27989789 BTNCPDMIUSGTNX-RUZDIDTESA-N 464.009 5.831 0 40 JKAB O[C@H](Cn1c(Cc2ccccc2)nc2ccccc21)Cn1c2c(c3cccc(Cl)c31)CCCC2 28296819 OOVNNLSKRPXZGQ-OAQYLSRUSA-N 470.016 6.175 0 40 JKAB COc1ccc(-c2nc(-c3cccc(NC(=O)c4c(F)cccc4Cl)c3)no2)cc1OC 28304102 MCUFPUBCMXAIGC-UHFFFAOYSA-N 453.857 5.466 0 40 JKAB Cc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3O)c2)c1 28814202 QNICFCVISFVYMK-UHFFFAOYSA-N 495.782 5.170 0 40 JKAB C[C@@H](NC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)C(c1ccccc1)c1ccccc1 31380223 XEMNSZXBRKTZJP-LJQANCHMSA-N 462.540 5.154 0 40 JKAB COc1cc2sc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)nc2cc1Cl 32126734 HEESTHOLKDGCSA-UHFFFAOYSA-N 462.383 5.892 0 40 JKAB CN(C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 32622856 JTDZAWCUESOPFF-IBGZPJMESA-N 465.764 5.250 0 40 JKAB CN(C)[C@H](CNC(=O)COc1ccc(C2SCCCS2)cc1)c1ccccc1Cl 32747995 BAUYSLTXTJVADM-HXUWFJFHSA-N 451.057 5.007 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccccc3CC)c2c1 32985752 GYERIEPAHPZGJP-UHFFFAOYSA-N 454.526 5.658 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(F)cc23)cc1 33249297 RUNKXRRKIGTHGD-UHFFFAOYSA-N 454.567 5.130 0 40 JKAB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3\N=C(S)NC3=O)c2-c2ccccc2)cc1 33362526 PVXSSQPJBPTABN-ULJHMMPZSA-N 493.588 5.745 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3c(C)cc(Br)cc3C)o2)cc1C 33490620 YJXQFMFOGDWOLE-UHFFFAOYSA-N 457.393 6.070 0 40 JKAB COc1cc(C(=S)N2CCOCC2)c(Br)cc1OCc1ccc(Cl)cc1Cl 33803826 IFFKJHMORTVKKX-UHFFFAOYSA-N 491.234 5.351 0 40 JKAB COc1c(Br)cc(Br)cc1CNc1ccc(Br)cc1C 35018454 JVQGAGIDGAIZFM-UHFFFAOYSA-N 463.995 5.903 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(OC)c(Cl)c1)C(c1ccc(C)cc1)=N2 35372935 LIVWLWYGSPHSSI-UHFFFAOYSA-N 485.053 5.042 0 40 JKAB CCNC(=O)N1C[C@@]2(CC[C@@H]3[C@H]4CC=C5CC6(CC[C@]5(C)[C@@H]4CC[C@@]32C)OCCO6)OC1(C)C 35805682 AUHGSFJWFOFKRZ-CTLSPVAESA-N 472.670 5.229 0 40 JKAB biogenic COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCC[C@H](C(=O)Nc2ccccc2)C1 37198781 MFVAXSSKNDUCQD-NVQXNPDNSA-N 457.574 5.034 0 40 JKAB Cc1[nH]nc(-c2ccc(OCCN3CCN(c4ccccc4)CC3)cc2O)c1-c1ccc(Cl)cc1 39354381 FTJHJYUYRXGQAF-UHFFFAOYSA-N 489.019 5.612 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3cc(Cl)ccc3OC)nnc2c1-c1cccc(Cl)c1 40384979 DDZRTHSURGMZIU-UHFFFAOYSA-N 456.333 5.230 0 40 JKAB Cc1nc2nc(N3CCc4ccccc4C3)[nH]c(=O)c2c(=S)n1-c1cc(Cl)cc(Cl)c1 40386905 PLJUDTYHQNAXBI-UHFFFAOYSA-N 470.385 5.016 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cc4ccc(O)cc4o/c3=N\c3ccc(OC)cc3)sc2c1 50005071 JKHOVKWYFXLBSG-RFBIWTDZSA-N 487.537 5.640 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccsc3)c(-c3ccsc3)n2)c(C)n1C1CC1 57760582 IRDXMRNREJPJMZ-UHFFFAOYSA-N 452.630 6.057 0 40 JKAB CCOc1ccc(-c2noc(-c3nn(-c4ccc(CC)cc4)c(=O)c4ccccc34)n2)cc1OC 64950095 CLKZBCXPXPTGED-UHFFFAOYSA-N 468.513 5.072 0 40 JKAB Cc1ccccc1CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc2c(c1)OCO2 67259791 PGWCRQZRSZCDIC-UHFFFAOYSA-N 456.523 5.520 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc(Cl)cc1F 67689760 SWBHXKCEHLKHCC-UHFFFAOYSA-N 477.945 5.169 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)c(C)c2)cc1F 67690017 GESVUVQZWBHMNL-UHFFFAOYSA-N 483.590 5.002 0 40 JKAB C[C@@H]1CCCCN1C(=O)c1ccc(NCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1Cl 68735177 APWCPVIEHHXTBB-CQSZACIVSA-N 478.902 6.036 0 40 JKAB Cc1nc2ccc(Cl)cc2cc1C(=O)Nc1ccccc1N1CCN(CCc2ccncc2)CC1 71924338 YWJCSVVHTPFUPY-UHFFFAOYSA-N 486.019 5.209 0 40 JKAB Cc1cccc(-c2noc(-c3cccnc3N3CCC(C(=O)N[C@@H](C)c4ccc(F)cc4)CC3)n2)c1 72328345 MAPFWUPZWBAVSV-IBGZPJMESA-N 485.563 5.340 0 40 JKAB Cc1ccc(-c2noc(-c3cccnc3N3CCCN(C(=O)Nc4ccc(C)cc4C)CC3)n2)cc1 72332525 STOBMEQBOVFIDT-UHFFFAOYSA-N 482.588 5.468 0 40 JKAB O=C(CSc1nc2ccccc2o1)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 89821517 CWRNSBAXBPUUTQ-GCVBLISXSA-N 479.605 6.743 0 40 JKAB Nc1ccc2c(c1)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1 91365325 MMYGHWILFXTQBO-UHFFFAOYSA-N 452.561 6.521 0 40 JKAB COc1ccc([C@H]2Nc3ccccc3N=C3C[C@H](c4ccc(OC)c(OC)c4)CC(O)=C32)cc1 100233411 PXXPHQAJLDZFBF-HMILPKGGSA-N 456.542 6.341 0 40 JKAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1cc(C(F)(F)F)ccc1Cl 102375799 QSFLZQZHJKQGEL-TYGXQLQZSA-N 450.284 5.418 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OC(F)F 106700716 GMPANANDOVFTDD-IUXPMGMMSA-N 474.312 6.230 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c2ccccc2)cc1 215826310 PNHZQBLLCZBBFM-NCELDCMTSA-N 485.565 5.070 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 216424573 WOBNVLNMYNSHPL-UHFFFAOYSA-N 493.467 5.061 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 223077386 SJOQBACFLXPHIE-VQTJNVASSA-N 451.010 5.758 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1 223144864 VSOAORDWIUQZBF-MSOLQXFVSA-N 477.468 5.014 0 40 JKAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 223218016 AZLNPUAGDVJIIA-FGZHOGPDSA-N 474.461 5.103 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 223316634 ATFYKMAAMCANIP-OAQYLSRUSA-N 481.489 5.949 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccco1 223360047 FROWCSDNJIDEFD-FTJBHMTQSA-N 450.567 5.791 0 40 JKAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223562313 PZROJBMWAHYLJP-NDEPHWFRSA-N 458.602 5.314 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223749412 OOKJSUMVIBZNBO-CLJLJLNGSA-N 469.614 5.129 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 223761601 SDVVXEDSUAVQIC-IBVKSMDESA-N 464.556 5.062 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223776908 QPAXDODPFIYANR-VWLOTQADSA-N 471.085 6.294 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223789935 FDBBCLNZRJHARO-IZZNHLLZSA-N 472.614 5.717 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 223791961 LWHYFSRRKOEYFC-OAQYLSRUSA-N 451.394 5.096 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1 224055628 NUTKYWXGNLLURY-INIZCTEOSA-N 495.458 5.153 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)o1 224116319 ISCRBCDLJPSSQU-SHDWXSBVSA-N 481.065 6.296 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)s1 224116908 KLUNHUJYHSRFAS-USAPXKEJSA-N 497.133 6.764 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)ccc1Cl 224147669 FHUDCQQIAPLAPQ-INIZCTEOSA-N 495.845 5.122 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccccc1C(C)C 224231241 ZMJOTEVIPMXRSL-UHFFFAOYSA-N 467.565 7.442 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 224242858 JQSKIHSMDQRFSS-VWLOTQADSA-N 452.664 5.403 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(C(C)C)cc1 224375059 ZORMQEZJCPQYAT-SVBPBHIXSA-N 452.627 6.481 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NCC(C)C 224388289 JDAAJFHFTDEKOX-GOSISDBHSA-N 481.489 5.725 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 224389147 RGMQUAKGTPSQRD-KRWDZBQOSA-N 467.462 5.665 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Br)cc2)cc1 224408165 WOZJDWNVGPCUNO-PKTZIBPZSA-N 493.405 5.951 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)c1 224525034 UQODXJQLNZUAON-ZEQRLZLVSA-N 495.435 6.365 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 224582496 VZIDMTSQLUXWRR-RPWUZVMVSA-N 496.419 6.834 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2ccco2)N1c1ccc(Oc2ccccc2)cc1 224632656 XBDSGZZTFNLXIA-VSGBNLITSA-N 492.604 6.494 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1CSc1ccc(Cl)cc1 224672751 DBALXVDSRZXIBC-UHFFFAOYSA-N 476.823 7.046 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 224680489 NQZFLCFQQLDLGF-GOSISDBHSA-N 495.483 5.362 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1Cl 224707717 OGJCEMMEPRBJMR-INIZCTEOSA-N 497.886 5.278 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224724244 XIYIGOBGMISYKW-LJQANCHMSA-N 487.482 5.621 0 40 JKAB CCc1ccc(N(CCCC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)cc1 224747410 IKLUYWPAYFIEIG-UHFFFAOYSA-N 450.560 5.333 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 224757400 TXSNIVQPSHSQCS-HXUWFJFHSA-N 499.493 5.981 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 224782739 WNLCZGWBFGJNOG-GOSISDBHSA-N 477.045 5.579 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Br)s2)c(OC)c1 224795164 HSMFXJVZZBBWBV-RTBURBONSA-N 476.421 5.100 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 224806738 RVTDVBAEOWKZAB-OAQYLSRUSA-N 493.431 5.234 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 224849041 RUGODVXNMZVYRP-KRWDZBQOSA-N 479.473 5.952 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc(F)c(F)c1 224890388 ZQVNRAQQGDMPKE-UHFFFAOYSA-N 458.486 5.049 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 224912431 SOOSEOWAIPFBJV-QHCPKHFHSA-N 495.060 5.301 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 224946928 AKIXFVMWWFLNSY-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB C[C@H](NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1)c1ccc(Cl)cc1 224957190 NBAJDPLDBUPWJL-HNNXBMFYSA-N 481.777 6.916 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Cl)cc3)o2)cc(C(=O)OC)c1 224965895 FBCVJIYTORSFNS-UHFFFAOYSA-N 490.899 5.488 0 40 JKAB Cc1ccsc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2CCC(C)CC2)c(Cl)c1 224977006 NYQMBLSWHVARBU-XZOQPEGZSA-N 483.106 6.518 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1C1CCCC1 225023205 IIDUTANULOYXDZ-FGZHOGPDSA-N 467.436 5.550 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)ccc21 225183293 SRSKTKUJHYVUAV-UHFFFAOYSA-N 461.990 5.287 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)n1 225287846 UBYXUFDJQRVGOR-UHFFFAOYSA-N 464.613 5.096 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225303775 SWJUWWQPNLOBQP-HKBQPEDESA-N 496.695 6.243 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1 225339730 VVUWHKDXFUENGU-UIOOFZCWSA-N 469.614 5.291 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 225353103 GQQBYGZCXQRWHY-JOCHJYFZSA-N 465.421 5.323 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 225506545 RWXQGYRECWLVCD-MUUNZHRXSA-N 490.619 5.378 0 40 JKAB O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCC1 225528887 CRYDYAUCJBWKFK-UHFFFAOYSA-N 461.433 6.309 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)cc1 225575814 BAQFTKARCLOAJB-NSOVKSMOSA-N 495.652 5.490 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)cc1 225781615 KRSBRKYCXRCPJB-IURUZKCNSA-N 470.569 5.702 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3cccc(Cl)c3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 225854084 QPWNNKXKCUBMOK-UHFFFAOYSA-N 499.057 6.639 0 40 JKAB CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(Cc4ccc(Cl)cc4Cl)C3)cc2)CC1 225907551 ZGVZVFGCTKIKAJ-GOSISDBHSA-N 475.416 5.439 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12 253596601 TWUMTBKBPBAAGO-OIOCTNRISA-N 475.588 6.019 0 40 JKAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1 257261431 LHGYCFDVTXRTNM-HHHXNRCGSA-N 499.941 5.210 0 40 JKAB Cc1cc(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)c2c(C)noc2n1 257294951 QWJWTSSZAYAXRR-KRWDZBQOSA-N 450.926 5.092 0 40 JKAB CC1(C)CC[C@]2(CO)C(=C3C=C[C@H]4[C@](C)(CC[C@H]5[C@@](C)(CO)[C@@H](O)CC[C@]54C)[C@@]3(C)C[C@@H]2O)C1 257521010 QGNVMEXLLPGQEV-RBOZXDORSA-N 472.710 5.005 0 40 JKAB biogenic,in-vitro Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cc(C)cc(C)c4)C3=O)cc2)cc1 408533852 RAUZFZKZFMXZID-IWIPYMOSSA-N 488.634 6.438 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccccc1OC 408558145 RWSGDZRCHIVXEM-UHFFFAOYSA-N 485.378 5.486 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1NC(=O)c1ccc(Cl)cc1Cl 408558186 PTHQLMZSPJGOIK-UHFFFAOYSA-N 479.385 5.672 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1 408558812 WDHBEYJXQPUQQW-DEOSSOPVSA-N 474.409 6.750 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)N1N=C(c2ccc(F)cc2)C[C@@]1(O)C(F)(F)F 408562770 BKTAZZRBOSVBNI-HSZRJFAPSA-N 464.459 5.140 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1cc(Cl)c(Cl)cc1Cl 408579169 CZDCYSBHFSMGIN-UHFFFAOYSA-N 476.596 5.358 0 40 JKAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1 408608785 SGIMVCNMFBAYIW-LJQANCHMSA-N 484.643 5.178 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1C)Cc1ccccc1 408625117 VMGQGLSOZQVBBO-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2c(C)cccc2Cl)nc1-c1ccc(F)cc1 408696473 BRGCWQMVATUILG-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(Br)cc2)c1 408698733 RYZBRJZAUMWEDN-UHFFFAOYSA-N 497.396 6.719 0 40 JKAB CCNS(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1OCC 408700360 DQIDOCULSCXWCJ-UHFFFAOYSA-N 474.966 5.082 0 40 JKAB COC(=O)c1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1C 408704678 RHIKVUYYJYHZMC-VWLOTQADSA-N 495.000 5.462 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1 408751451 ZPFAIQOIBVTEFJ-IRXDYDNUSA-N 465.600 5.015 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)c(C)s2)cc1Br 408830502 GCVHIRZSTKRLCN-UHFFFAOYSA-N 472.191 6.449 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 408923818 GWHJHUALIHUBKO-UHFFFAOYSA-N 489.062 5.654 0 40 JKAB COc1ccc([C@@H]2NC(SCc3cccc(F)c3)=NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 408979803 SIKIUQAIMKKCMX-VWLOTQADSA-N 491.588 5.689 0 40 JKAB COc1ccc(OC)c(COc2ccc(-c3nc(O)c4c5c(sc4n3)CCCCC5)cc2OC)c1 408992472 SVPQLZHFLMTTKX-UHFFFAOYSA-N 492.597 5.938 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 409029223 WWXZHYLWYZVCGJ-UHFFFAOYSA-N 487.065 5.521 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C1=O 409070560 CEAXQCCKZGUYCZ-UDWIEESQSA-N 458.366 6.782 0 40 JKAB CCOc1c(Cl)cc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1Cl 409109291 BAGYAATUBOAUOB-SFHVURJKSA-N 462.329 5.458 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)C2=O)cc1 409150277 BBMXIWGUSGMZLL-YBFXNURJSA-N 487.364 6.237 0 40 JKAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1ccc(Cl)c(C(F)(F)F)c1 409192445 CRUCLDZPAHMXLX-PKNBQFBNSA-N 484.883 5.082 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3cccc(Br)c3)n2C)cc1 409194835 CQBKJSINBOPCJI-LCUIJRPUSA-N 479.399 5.933 0 40 JKAB Cc1ccccc1C(=O)/N=c1\sc(-c2ccccc2)c(-c2ccc(-c3ccccc3)cc2)n1C 409202903 VCDPMDRYDBFXDH-KTMFPKCZSA-N 460.602 7.137 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)Nc1ccc(Br)c(Cl)c1 409215659 CZTVBWHCIJEKCT-VIZOYTHASA-N 486.174 5.431 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)o2)cc1 409236127 RESWQOFBHHLFQN-UDWIEESQSA-N 496.928 5.062 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 409250251 MUBLKMQEIRDGBR-MFKUBSTISA-N 497.576 5.373 0 40 JKAB CCc1cccc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 409362781 SQVBRCWIPCWSRJ-UHFFFAOYSA-N 450.604 5.492 0 40 JKAB C[C@]1(Cc2ccccc2Cl)Cc2cc(C(=O)N(CCC(=O)O)Cc3cccc(F)c3)ccc2O1 585267507 OTZGZNMMFFPPSQ-MHZLTWQESA-N 481.951 5.533 0 40 JKAB CCc1nccn1CCCOc1cccc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)c1 585273262 YTZILHFPDUHHNJ-LJAQVGFWSA-N 477.649 5.019 0 40 JKAB CCN1CCCCCCN(C(=O)CC[C@@H]2CCCO2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582903 NUWJOQDFYPGHGP-ZEQRLZLVSA-N 472.670 5.304 0 40 JKAB COc1ccc(-c2nc(SCC(=O)c3ccc(Cl)cc3)[nH]c2-c2ccc(OC)cc2)cc1 632341 QNRGNCDIIFPLCX-UHFFFAOYSA-N 464.974 6.389 0 40 JKAB COc1cccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(-c4ccccc4)nn32)c1 645525 UCTBRTWMXXOHHL-QHCPKHFHSA-N 455.493 5.020 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c3ccccc3n2)s1 670450 NTDZQEZMEVMCNS-CYBMUJFWSA-N 461.612 5.809 0 40 JKAB COC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)[C@@H](C(=O)OC)[C@H]1c1ccc(Br)cc1 1019504 RKXJOCGEYNIHIZ-NHCUHLMSSA-N 470.363 5.129 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccc(C)cc2)c1 1331620 BJAOYAQQUZTBRJ-LJAQVGFWSA-N 498.648 5.694 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1C 1333737 JLPCTIDXSMQEAS-DEOSSOPVSA-N 452.645 5.802 0 40 JKAB C[C@H](CC(=O)c1ccccc1)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1 1569315 YZOLQTKVCMCPKT-HSZRJFAPSA-N 486.727 8.926 0 40 JKAB CCOC(=O)c1c(C)n(C)c2c1cc(OC(=O)c1ccccc1Br)c1ccccc12 1822627 JARRXTPJTWYTBC-UHFFFAOYSA-N 466.331 5.798 0 40 JKAB biogenic Brc1cccc(-n2cc3c(c2)CCc2cn(-c4cccc(Br)c4)cc2CC3)c1 1830796 MNGIIEQHTBDNKF-UHFFFAOYSA-N 496.246 6.677 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cccc(Br)c1 1839672 CHNRPPLKQLFOHT-UHFFFAOYSA-N 486.357 5.585 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4cc(C)ccc4C(C)C)c3)nc2c1 1858418 IFULGWUMTQTGEA-IBGZPJMESA-N 491.031 8.111 0 40 JKAB O=C(COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)OCc1ccccc1 1929476 GJALPJPABWDIME-UHFFFAOYSA-N 488.845 6.254 0 40 JKAB biogenic O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)c1cc(-c2ccccc2)nc2ccccc12 2078814 AUGUZTWVZDAMGA-UHFFFAOYSA-N 495.376 7.709 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 2084743 WRHIRVZLOFKSCV-INIZCTEOSA-N 455.583 5.829 0 40 JKAB Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)N[C@@H](Cc5ccccc5)C(=O)O)c(C)c4cc23)cc1 2138001 KRICIHIHWBROPF-VWLOTQADSA-N 495.531 5.178 0 40 JKAB biogenic Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)[C@H](C)NC(=O)OCc3ccccc3)ccc12 2148319 LNPUBEZJAOXOFK-FQEVSTJZSA-N 485.536 5.221 0 40 JKAB biogenic CCCc1sc(N(C(=O)Cc2ccccc2)c2ccccc2F)nc1-c1ccc(OC)cc1 2170729 CJOPEJJGLFCWEQ-UHFFFAOYSA-N 460.574 6.818 0 40 JKAB CCCCOc1ccc(-c2ccc(C)cc2)cc1[C@H]1Nc2ccccc2C(=O)N1c1ccccc1 2171029 DBPKQTMQHGKIAX-PMERELPUSA-N 462.593 7.612 0 40 JKAB CCc1ccc([C@H]2N(c3ccccc3)N=C(C(C)=O)N2c2ccc(N3CCCCC3)cc2)cc1 2177920 AQALNVYYPAGGTD-GDLZYMKVSA-N 452.602 6.167 0 40 JKAB COc1ccccc1-c1c(-c2ccc(OCc3ccc(C)cc3)cc2O)nc(N)nc1C(F)(F)F 2214522 ZNDOQBUSNBUIRQ-UHFFFAOYSA-N 481.474 6.013 0 40 JKAB biogenic CCCCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2351170 YACQIPSFVXFKPU-UHFFFAOYSA-N 479.690 5.573 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2369263 CGMOCUIQRWLRCT-QFIPXVFZSA-N 490.006 5.039 0 40 JKAB CCOC(=O)c1c(N)n(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2nc3ccccc3nc12 2419888 CBBZUOQXVCFFBB-UHFFFAOYSA-N 485.931 5.238 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3ccc(OC)cc3)c(=O)c(C)nn2-c2ccc(C)c(C)c2)cc1 2439075 OUKOVXZJLJWFFN-UHFFFAOYSA-N 469.541 5.094 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccccc2Br)o1)C(c1ccccc1)c1ccccc1 2625049 KHUVQPWIMBRTRI-UHFFFAOYSA-N 494.414 5.839 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc2sc3c(c2c1=O)CCCC3 2632989 KLDKERYGXTYSNQ-UHFFFAOYSA-N 477.611 5.397 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccccc3N3CCOCC3)c3ccccc3n2)cc1OC 2642538 QDQAPUVJZKRHGF-UHFFFAOYSA-N 469.541 5.008 0 40 JKAB Cc1ccc(C)c(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c1 2647586 CVWXFCCZIXPYIQ-UHFFFAOYSA-N 455.627 6.824 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(F)cc3)nc3c(oc4ccccc43)c2=O)cc1 2692599 HFTNZEGLBOGQPN-UHFFFAOYSA-N 473.529 5.369 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cccc(C)c2O3)cc1C 2713122 JCJHJCYNNIMMCK-UHFFFAOYSA-N 467.594 6.496 0 40 JKAB CC(C)OC(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3Br)cc2)cc1 2755384 BKXOCZZRDKKNMA-UHFFFAOYSA-N 468.347 5.846 0 40 JKAB Cc1nn(C)c(C)c1CNC(=O)c1sc2c(Br)ccc(OC(F)F)c2c1Cl 2796939 AEYZSTQYZCRYAL-UHFFFAOYSA-N 478.746 5.199 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccc(Br)cc2)c2ccccc2)c1 3224209 QUHOOSVPYIFRPM-NRFANRHFSA-N 452.304 5.189 0 40 JKAB CCCCCCc1cc2c3c(c(=O)oc2cc1OCC(=O)Nc1ccc(OC)cc1OC)CCC3 3233807 OBYDZJOIQKENEV-UHFFFAOYSA-N 479.573 5.439 0 40 JKAB CC(C)c1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN2CCC[C@@H](CO)C2)c1=S 3295265 IEXNYYCWIGQSBL-QGZVFWFLSA-N 491.488 6.162 0 40 JKAB O=C(CSc1ncn[nH]1)Nc1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1 3363530 KPOZZLPQDUMVGB-UHFFFAOYSA-N 473.274 5.109 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@]2(Nc3sc4c(c3C(=O)N2c2ccccc2)CC[C@H](C)C4)S1 3672045 GVZKHAHECVZDFS-QMTYFTJSSA-N 488.638 5.712 0 40 JKAB COc1ccc(-c2nnc(SCc3c(F)cccc3Cl)n2-c2ccccc2)cc1OC 6162843 GREMMEPWTJJLHV-UHFFFAOYSA-N 455.942 6.036 0 40 JKAB COCCCn1c(SCC(=O)Nc2ccc(C3CCCCC3)cc2)nnc1-c1ccncc1 6904741 HPXWBJJWRMUPLG-UHFFFAOYSA-N 465.623 5.155 0 40 JKAB COc1ccc(-c2cc(C(=O)Oc3ccc(OCc4ccccc4)cc3)c3ccccc3n2)cc1 7060175 ORPSNTLHEXUXBD-UHFFFAOYSA-N 461.517 6.709 0 40 JKAB COc1cccc2ccc(/C=C/c3cc(Br)cc(Br)c3OC(C)=O)nc12 8397911 PATMWQFFMCPMOP-VQHVLOKHSA-N 477.152 5.864 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1 8438455 SHVZSOKYHLIFAW-UHFFFAOYSA-N 490.653 8.076 0 40 JKAB Nc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)sc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c12 8448585 ZKHRZUWXOKIUHN-UHFFFAOYSA-N 497.639 7.050 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(OCC)cc2)cc1 8595449 XJPSEKVZHWXAJM-DEOSSOPVSA-N 473.554 5.463 0 40 JKAB aggregator COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@](O)(C(F)(F)F)C2)c(OC)c1 8753879 ISWAKHYIKVJMLI-HXUWFJFHSA-N 483.899 5.346 0 40 JKAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)nc3ccccc32)cc1 8758469 YYRQQTMQHIUUPE-NRFANRHFSA-N 455.558 5.261 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1F)c1cccc(Cl)c1 8810239 ZSUSUDAYDTZPBC-UHFFFAOYSA-N 472.847 5.551 0 40 JKAB Cc1c(-c2ccccc2)c(=O)oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc12 8824237 NQXJXWRBBMFKHT-UHFFFAOYSA-N 471.328 5.299 0 40 JKAB biogenic CN1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)CC1 8832682 SQHLZLZKSQQKCE-VQHVLOKHSA-N 456.373 5.657 0 40 JKAB Clc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2C[C@H]2CCCO2)cc1 8896459 GNQWMDGLIAYAJM-LJQANCHMSA-N 452.967 5.725 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 8899211 QURYBTWMFJUMSP-UHFFFAOYSA-N 475.759 7.251 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc(Cl)s1 8921035 TVOQXDRDYMUHDA-OAQYLSRUSA-N 476.779 5.171 0 40 JKAB COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2cccc(C)c2C)c1C 9059271 OUCCQIYEXYECQN-UHFFFAOYSA-N 480.630 5.867 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1CCN(Cc2ccc(Cl)cc2)CC1 9063436 QOOGQVKCCWWBTJ-UHFFFAOYSA-N 455.385 6.636 0 40 JKAB c1nc(N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@@H]42)c2c3c(sc2n1)CCCC3 9292355 DXQVONWJTARKFL-VWLOTQADSA-N 482.697 7.470 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccc(F)cc2)cc1C 9295277 NLDOVNZUQNFPEK-BJKOFHAPSA-N 489.576 5.011 0 40 JKAB CC(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(C(F)(F)F)cc1 9390892 WWOYSCPZWCYOLC-UHFFFAOYSA-N 478.584 5.619 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C 9396648 VLNLKMMCRSGDBB-UHFFFAOYSA-N 453.608 5.089 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1oc2ccccc2c1NC(=O)c1cc2ccccc2oc1=O 9518329 BRMTZIHBRAFSAB-UHFFFAOYSA-N 458.857 5.697 0 40 JKAB Clc1ccc(-c2nnc(SCc3nc(-c4cccc(Cl)c4)no3)n2C[C@@H]2CCCO2)cc1 9578992 ZVQGWHUZKMOXBV-SFHVURJKSA-N 488.400 5.773 0 40 JKAB Cc1cc(OCC(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)c(C)cc1Br 9582061 VYBAQAIRLYGAMY-UHFFFAOYSA-N 492.801 5.585 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N[C@H](c1ccc(F)cc1)c1cccs1 9589194 PLUAYHLONINNBR-JYFHCDHNSA-N 458.558 5.654 0 40 JKAB C[C@H](Nc1nc(CSc2ccccc2)nc2sc3c(c12)CCC3)c1nnc2ccccn12 9606171 JVCHALMWNVPUIC-HNNXBMFYSA-N 458.616 5.688 0 40 JKAB Cc1c(C(=O)c2ccc(Cl)cc2)oc2cc(NC(=O)c3ccc(Br)cc3)ccc12 9659938 YQLDJGFVPGKUQC-UHFFFAOYSA-N 468.734 6.640 0 40 JKAB biogenic O=C(Nc1cccc(Cl)c1)c1cn(Cc2ccccc2)cc2c(=O)n(-c3ccccc3)nc1-2 9661655 BJEBOKJBFKBXSH-UHFFFAOYSA-N 454.917 5.093 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)Nc1cccc(F)c1 9663634 YBGCLBUZYYHWAB-UHFFFAOYSA-N 497.393 5.626 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2)CN1c1cccc(Cl)c1 9667620 YUHZBLKEYIZWAS-HXUWFJFHSA-N 459.977 6.069 0 40 JKAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2nc(-c3ccc(CNC(C)=O)s3)cs2)CC1=O 9821984 LSHDYRQVLZWWHV-WBVHZDCISA-N 496.658 5.013 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)C(=O)N(C)c1ccccc1O2 9827788 WGWNJMXASIZUAU-UHFFFAOYSA-N 459.889 5.938 0 40 JKAB Fc1cccc(Br)c1CNc1ncc(-c2ccc(Cl)cc2)n1CCc1ccccc1 9851106 YVACBHPCYDJFRH-UHFFFAOYSA-N 484.800 6.960 0 40 JKAB CCN(CC)C(=O)CSc1nc(-c2ccc(Cl)cc2)nc2c1Cc1cc(C)ccc1O2 9859718 KKXLBTWLDRASLA-UHFFFAOYSA-N 453.995 5.762 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2OCc2cn3cccc(C)c3n2)c(Br)c1 11373980 BERDPAAPTJMHHW-UHFFFAOYSA-N 450.336 5.545 0 40 JKAB Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c(Cl)c1 12192684 UBIJPCPNFVCINS-UNMCSNQZSA-N 474.185 6.998 0 40 JKAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SCc3ccsc3)cc2)c1C 12525844 XCZCVPAGIJTPIG-UHFFFAOYSA-N 499.639 5.698 0 40 JKAB O=C(COc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1)NC12CC3CC(CC(C3)C1)C2 12587972 QXBFCWPZEGHVKS-UHFFFAOYSA-N 497.513 5.943 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nccn2-c2ccccc2C)c(Br)c1 12603338 CTMBFXAQDGULMY-UHFFFAOYSA-N 495.240 5.745 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc(Cc2ccc3c(c2)OCO3)c1C 12624444 VFUZKWWPGHPREW-UHFFFAOYSA-N 487.961 5.224 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N[C@H](c1ccccc1)c1cccs1 12762360 JJGYWAPBFJYSNY-RUZDIDTESA-N 483.618 5.445 0 40 JKAB COCCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1-c1ccccc1 12885142 OCEFYMDNJPLVEO-DEOSSOPVSA-N 472.614 5.680 0 40 JKAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc([C@@H]2COc3ccccc3O2)o1 12987794 BSQJVYQHDXYWCG-NRFANRHFSA-N 497.960 5.246 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2c(C)cccc2C)cc1 13025546 OWTLCUDKBTXMSR-SANMLTNESA-N 460.574 5.742 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(Cl)cc2)c1OC 13025959 BGRGHMKRZUAHHX-QHCPKHFHSA-N 482.964 5.397 0 40 JKAB CCOc1ccc(OCCSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(Cl)c2)cc1 13098725 WRWHPZJVHHPZFM-UHFFFAOYSA-N 482.989 5.618 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1ccccc1F 13112280 ILXRYCVKBJKYJQ-UHFFFAOYSA-N 454.358 5.173 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CS[C@@H](C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 13141640 PCHICYSPPIYALZ-ZDUSSCGKSA-N 465.625 6.180 0 40 JKAB COc1cccc(N(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2nc3ccccc3s2)c1 13146390 ZALOCBIMOLTDON-UHFFFAOYSA-N 493.610 5.068 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 13496638 MZWUJVXEXZTJJQ-MHZLTWQESA-N 454.595 5.690 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1 13497440 BWMBMDHRNXCNMT-SANMLTNESA-N 490.625 5.618 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498091 VFSDPCXFEADYNO-AREMUKBSSA-N 478.589 5.466 0 40 JKAB O=C(O/C(=C\c1nc2ccccc2n1Cc1ccccc1)c1ccccc1Cl)c1ccccc1Cl 13590339 WJPJTAGUEBZGRN-IMRQLAEWSA-N 499.397 7.747 0 40 JKAB CCOc1cccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 13613416 VSEBRGBWFVMHGN-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)Oc3ccccc32)cc1 13673066 WEWCKPWNTHZBJW-IBVKSMDESA-N 492.641 5.126 0 40 JKAB CC(C)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13680910 OVRBMAOASJLWLJ-MRXNPFEDSA-N 469.434 5.297 0 40 JKAB Cc1cc(Cl)ccc1OCCOCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 13801898 JJMRSGDWIXITSN-UHFFFAOYSA-N 469.368 5.774 0 40 JKAB Cc1nc(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)c2c(C)c(C)sc2n1 14093861 ALZYZGRQVJCSHN-UHFFFAOYSA-N 454.621 5.020 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(Br)cc1Cl 14271159 BKXCQHHXQMQEMB-UHFFFAOYSA-N 468.587 5.545 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)COc4ccc(C5CCCCC5)cc4)ccc3o2)cc1C 14272547 RHXNGUXOQIHFED-UHFFFAOYSA-N 454.570 7.177 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1 14272617 OVJODIJWKUWSOY-UHFFFAOYSA-N 461.732 7.024 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)COc1c(Cl)c(C)c(Cl)c(C)c1Cl 14272861 QVNYRODVCWXSKJ-UHFFFAOYSA-N 465.602 6.660 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1 15088558 SDDKSPZAQFLGEO-ROUUACIJSA-N 482.577 5.475 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C(C)C)cc3)N(Cc3ccccn3)C2=O)cc1 15525366 JMZQFVPKLSCROT-IOYDYCAWSA-N 472.614 5.674 0 40 JKAB Cc1cccc(CSc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)c1 16757936 MDLPZLUVQWGUNW-UHFFFAOYSA-N 486.438 7.451 0 40 JKAB Cc1ccc(SCc2nn(CC(=O)Nc3cccc(C)c3)c(=S)n2-c2ccccc2)cc1 16769345 BCOIFGWWSMCWEA-UHFFFAOYSA-N 460.628 5.951 0 40 JKAB CC[C@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3cccc4ccccc34)[nH]c(=O)c21 16957153 PRSPZVKQOOUYGO-HHHXNRCGSA-N 455.583 5.545 0 40 JKAB Cc1ccc(CN(C)C(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20044134 UGQHSLNCFWTVBL-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 20244164 FVXMUBPLHGMWIM-HSZRJFAPSA-N 485.378 5.615 0 40 JKAB CC(C)(C)c1ccc(NC(=O)C2=NO[C@@H](CNc3ncc(C(F)(F)F)cc3Cl)C2)cc1 20365876 JNKWURXEPZXOMR-OAHLLOKOSA-N 454.880 5.247 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20490420 HBCKDVMOWDOGEL-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB COc1ccc([C@H]2CC(=O)c3cn4nc(SCc5cccc6ccccc56)nc4nc3C2)cc1 20671580 FLYYIJJVYPTEQP-HXUWFJFHSA-N 466.566 5.491 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nc3ccsc3c2=O)cc1 20936173 LBAGMLDFSZXNHR-IBGZPJMESA-N 477.655 5.044 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)C(c2ccccc2)c2ccccc2)CC1 21576520 ROLOOFHTXQCYAV-UHFFFAOYSA-N 476.020 5.559 0 40 JKAB Fc1ccccc1COc1ccc(Cl)cc1CNCCCSc1nnnn1-c1ccccc1 22108997 CGURJZRTHAYXAY-UHFFFAOYSA-N 484.000 5.306 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccc(Cl)cc2C)cc1 22325152 WZUQQJMRLUMLAE-DEOSSOPVSA-N 483.033 5.346 0 40 JKAB O=C(NCCCc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 22514077 YWGLQBCTULNVBB-UHFFFAOYSA-N 463.386 5.157 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 22524829 KFAUHYANTKELIH-JOCHJYFZSA-N 458.967 5.245 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)c1 22532730 ZCJVRDGXBHJTDL-UHFFFAOYSA-N 493.368 5.142 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2)cc1 22537715 LIEZHTOXXFCSOG-JOCHJYFZSA-N 464.631 5.531 0 40 JKAB Cc1nc2sc([C@@H](c3ccc(Cl)c(Cl)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22627261 NZAICLFBDXZRIL-LJQANCHMSA-N 492.407 5.162 0 40 JKAB CCn1c(SCC(=O)N(C)C2=CCCC2)nc2sc(C)c(-c3ccc(F)cc3)c2c1=O 24991833 DNKJOFGZZOMJFD-UHFFFAOYSA-N 457.596 5.211 0 40 JKAB COCCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Cl)cc1 28362796 RWCYCBKGVIHKGG-UHFFFAOYSA-N 471.797 5.283 0 40 JKAB COc1ccc(CCNC(=O)CCc2c(C)c3cc4c(C)c(C)oc4c(C)c3oc2=O)cc1OC 28393330 TVLLBRBJSPPSAA-UHFFFAOYSA-N 477.557 5.082 0 40 JKAB O=C(Nc1ccncc1Br)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 28539670 XFWDOGIXACGOHX-UHFFFAOYSA-N 481.353 6.374 0 40 JKAB CC[C@H](c1ccc(OCCN(CC)CC)cc1)[C@H](CC)c1ccc(OCCN(CC)CC)cc1 31291814 UBDWKOZBPSKHMO-LOYHVIPDSA-N 468.726 6.815 0 40 JKAB in-vitro CCc1c(C(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)cnn1-c1ccc(O)nn1 32064366 BQWQNDDDOHSXLE-UHFFFAOYSA-N 496.390 5.096 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)oc2c1 32126678 QCYMHJPQIMPBGE-UHFFFAOYSA-N 489.340 5.480 0 40 JKAB CC(C)CCCCCCCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)OCCCCCCCC(C)C 32180409 XRFYGUOAWVKOCQ-CLJLJLNGSA-N 450.704 7.648 0 40 JKAB in-vitro O=C(CCC(=O)c1ccccc1)Nc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1 39768657 LFEQIZNOZVSMSO-UHFFFAOYSA-N 456.527 5.059 0 40 JKAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)CC1 40005301 TWWZWHUSIJNUHS-UHFFFAOYSA-N 471.388 5.038 0 40 JKAB Cc1cccc2[nH]cc(C3=CCN(C(=O)C[C@@H](NC(=O)c4ccccc4)c4ccccc4)CC3)c12 40093632 LSGQGXVWSTUSMV-HHHXNRCGSA-N 463.581 5.653 0 40 JKAB O=c1c2sccc2n2c(SCc3cccc(C(F)(F)F)c3)nnc2n1Cc1cccs1 45924514 MYWWWAFBGQRCGM-UHFFFAOYSA-N 478.546 5.527 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2CN2CCN(c3ccc(F)cc3)CC2)cc1 54350452 QMKUDWIPSMAQIX-UHFFFAOYSA-N 453.583 5.087 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)c(C)c1 57428572 CUIWJQMVKXQHED-UHFFFAOYSA-N 465.600 5.112 0 40 JKAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c(C)c1 57486956 ROIRQMTZRPSASA-UHFFFAOYSA-N 456.424 5.359 0 40 JKAB C[C@H](N[C@@H](c1ccc(F)cc1)c1cccs1)C(=O)Nc1ccc(Br)cc1F 57553690 BUNXEENNTHHAEK-BUXKBTBVSA-N 451.336 5.495 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1cccc(Cl)c1 59558981 UPBAKWIXNCWEOF-UHFFFAOYSA-N 499.467 5.442 0 40 JKAB O=C(c1ccccc1)[C@@H]1CN(Cc2ccccc2)C[C@@H](C(=O)c2ccccc2)C1c1ccccc1 61967325 IPWAFJULWVHAIF-FQLXRVMXSA-N 459.589 6.284 0 40 JKAB CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cc(Cl)cc(Cl)c2)=N1 62750988 OJTONMIMMWBPSJ-UHFFFAOYSA-N 471.797 5.403 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)Cn1cnc2sc(-c3nc(-c4ccccc4)no3)c(C)c2c1=O 64439116 RBTJJDVHSXUKRV-UHFFFAOYSA-N 491.960 5.084 0 40 JKAB COc1ccc([C@H](NC(=O)c2cccc(OCc3ccccc3Cl)c2)c2ccccc2)cc1 67192451 GRLKAJJKTWFWFZ-HHHXNRCGSA-N 457.957 6.447 0 40 JKAB Cc1ccc(C)c(Cn2cnc3sc(-c4nc(-c5ccc(Cl)cc5)no4)c(C)c3c2=O)c1 67260328 NBHGAKDOXRWOOR-UHFFFAOYSA-N 462.962 5.802 0 40 JKAB Cc1ccc(-n2c(CSc3cccc(C)c3)nnc2SCC(=O)Nc2ccccc2C)cc1 67321166 FXABHCQKVUEPRI-UHFFFAOYSA-N 474.655 6.216 0 40 JKAB C[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1C 71789668 WCGUUGGRBIKTOS-MVOYJBABSA-N 456.711 7.090 0 40 JKAB in-vitro O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 84517647 WQZBBAVVNYGCSQ-ZJFZGTBZSA-N 472.588 7.042 0 40 JKAB O=C(CSc1nnc(-c2n[nH]c3ccccc23)o1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 89866699 FGKPZOQYMNYGHH-UHFFFAOYSA-N 487.385 5.381 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21 95116853 WUQIQTNNGPSBTH-NRFANRHFSA-N 473.960 6.136 0 40 JKAB COc1ccc([C@@H]2CC3=NC(=O)C[C@@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)C3=C(O)C2)cc1 95481036 IRHFYZKEABDZKC-NTKDMRAZSA-N 482.536 5.803 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C2CC2)cc1 100427191 IWWCADKXPNGOOU-WVXBCFDCSA-N 478.592 6.964 0 40 JKAB C1=C(c2ccc(-c3ccccc3)cc2)Nc2nnnn2[C@@H]1c1ccc(OCc2ccccc2)cc1 101242651 YANYDYAXPRXFTK-NDEPHWFRSA-N 457.537 5.975 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 103718474 SIKOUWSUMRYAND-SECBINFHSA-N 451.659 5.657 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@H]32)cc1 104167433 CCVGPSSIPPYTFZ-LBNVMWSVSA-N 478.596 5.304 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4cccc(F)c4)c(OC)c3)C2=O)o1 107980899 QGUDFWPZTFDWFH-WSDLNYQXSA-N 497.500 5.029 0 40 JKAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)c1ccc(CN2CCc3ccccc32)cc1 216345344 KUZLAMALSWBASZ-UHFFFAOYSA-N 466.556 5.897 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C)cc3C)ccc2C)c1 216411419 XLSSHOMMJFNRPO-OAQYLSRUSA-N 450.604 5.521 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 222478777 VVJLTDYTXNOPRC-CVDCTZTESA-N 475.029 5.066 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222550446 BZHMKSSTRXOFLN-HHHXNRCGSA-N 493.047 5.440 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC(C)(C)C)c(Br)c1 223165923 KHWYVDLCAKQHDP-NRFANRHFSA-N 489.454 5.112 0 40 JKAB C[C@H](Oc1cccc2c1CCCC2)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 223300331 XQJOMTAZYGJIRX-QHCPKHFHSA-N 454.614 5.267 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 223355215 LXLCXRFYAGNOSF-NDEPHWFRSA-N 491.075 6.172 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 223418139 OMBPNXFYLAFBSI-DEOSSOPVSA-N 469.412 6.036 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)ccc2C)cc1 223437070 GUIQTMATYNKECY-OAQYLSRUSA-N 450.604 5.521 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)c2cc(C)ccc2C)cc1 223551632 MNHFQFHWWKSVCZ-UHFFFAOYSA-N 499.636 5.432 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 223707372 NUSBBXRUUFAZRE-FNZWTVRRSA-N 481.011 5.576 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 223809577 UHYNCYCIJJHTBI-QFIPXVFZSA-N 465.034 5.436 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223899129 OUCPZNIIIALNKE-MRXNPFEDSA-N 497.463 5.842 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1 223907359 VXSPDPAWOHKKNK-UIOOFZCWSA-N 469.614 5.124 0 40 JKAB C[C@H]1CCCN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)cn2)C1 224022746 LOGFQBMMAOPHDI-SFHVURJKSA-N 459.059 5.006 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2sccc2C)cc1Cl 224038812 NHXIWPBIKYZSMU-PMACEKPBSA-N 460.024 5.307 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)(C)C 224120404 ADXHBVGOTVISEY-SFHVURJKSA-N 489.454 5.283 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1c1ccccc1 224176123 YJUMFHMIOKVXKO-DHIUTWEWSA-N 475.415 5.812 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1c1ccccc1 224179880 CEVBNIDDMXGCBK-XZOQPEGZSA-N 464.015 6.656 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1c1ccccc1 224180039 CEVBNIDDMXGCBK-PKTZIBPZSA-N 464.015 6.656 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1c1ccccc1 224181020 XZOSWPCRCGSTQC-PKTZIBPZSA-N 476.399 6.281 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)cc1 224244808 OMEDUOHRFNMZCX-IZZNHLLZSA-N 454.599 5.757 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224275772 PPZQGJXAMYRGLB-AREMUKBSSA-N 477.048 5.746 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)cc1 224315935 CGRBOLJKFXGHBC-RRPNLBNLSA-N 469.610 6.534 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224382697 DFHHLMHCWASQEF-AREMUKBSSA-N 493.047 5.446 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224476957 OBCQHEIBMXVJAV-PKTZIBPZSA-N 475.957 5.870 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 224488024 REYXFYKDUITRRL-HSZRJFAPSA-N 477.432 5.547 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)c1 224540213 OPZDWNZKEKUFFG-ZEQRLZLVSA-N 494.542 6.077 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224751399 ROKLUZODUSIMNA-QFIPXVFZSA-N 450.623 5.363 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224758288 VIMCXTKEABNDLL-NDEPHWFRSA-N 486.656 5.528 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224787775 GJKARINTHVIMGY-MUUNZHRXSA-N 470.613 5.073 0 40 JKAB Cc1cccc(C(C)C)c1N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)S(C)(=O)=O 224858421 DYIFVOPDOYREMV-UHFFFAOYSA-N 479.646 5.289 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224870050 BXNQPQIUDSEBIZ-DEOSSOPVSA-N 493.475 6.075 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1 224950220 IMBLNGRUBAAFTG-MUUNZHRXSA-N 490.619 5.493 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1Cl 224973276 JKRLHMNSARRZSR-PKTZIBPZSA-N 453.011 5.837 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224973836 GVXCYOAKDWFONC-OAQYLSRUSA-N 450.623 5.056 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225006277 VTPAWPHJNTVLBZ-MRXNPFEDSA-N 483.461 5.179 0 40 JKAB O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)cc1 225062361 RWMWVDBMNFOWPN-DQEYMECFSA-N 486.622 5.338 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 225253231 HMVMYEVYUQKMNL-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)cc1 225270257 ZATOBADKCASLDL-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 225279146 BNPLMMCDANMUIO-QFIPXVFZSA-N 465.034 5.685 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1 225358115 LWNAPPFGXDNWCD-CLJLJLNGSA-N 460.647 6.353 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 225378023 SSFZQLHNPMZVRL-AREMUKBSSA-N 478.677 5.662 0 40 JKAB CC(C)Oc1cccc(CNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c1 225524474 NOPMFKNMISAXEU-UHFFFAOYSA-N 460.643 6.489 0 40 JKAB COC(C)(C)CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1Cl 225581334 PUUZVRAJNXSNJX-UHFFFAOYSA-N 466.405 5.874 0 40 JKAB CCN(CC)CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1 225582011 JTZVXIHLIAGKBW-UHFFFAOYSA-N 465.421 5.401 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1Cl 225595788 FUZCXCCCLYFZLI-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 225645407 BTXHYQDCOBZCKA-QGZVFWFLSA-N 467.462 5.559 0 40 JKAB CN(c1ccc(CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)S(=O)(=O)c1ccccc1 225981201 PNBXZHUGRFDWFS-UHFFFAOYSA-N 472.566 5.485 0 40 JKAB O=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2cccc(C(F)(F)F)c2)n1-c1ccccc1 244933230 CIHVIGINPLNQMT-UHFFFAOYSA-N 477.511 6.692 0 40 JKAB Cc1ccc(-n2c(SCc3ccccc3Cl)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 245053515 OXVGESKPZITPHW-UHFFFAOYSA-N 457.986 6.635 0 40 JKAB CCN(C(=O)c1ccccc1-c1ccccc1)[C@H]1C[C@H](c2ccccc2)OC2(CCNCC2)C1 257300233 RTPBOFYXQKDFDZ-LBNVMWSVSA-N 454.614 5.858 0 40 JKAB CCCC[C@H](CC)CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 260848785 QDVKUEDTIKDOHV-NBGIEHNGSA-N 486.678 5.273 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1Cl 408553630 BAZSMGQDEYTHTG-UHFFFAOYSA-N 465.764 6.285 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1NC(=O)c1cccc(Cl)c1 408556800 JWMKCIVBTQHEHR-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)c1ccc(Cl)cc1Cl 408596100 PKRQNLANEJUTQK-UHFFFAOYSA-N 472.397 6.312 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)Sc1nc2ccccc2o1 408631961 BSUKURFURHROKF-NHDPSOOVSA-N 472.349 6.931 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1 408636374 PDCAOOPQIHBLCD-UHFFFAOYSA-N 493.412 5.935 0 40 JKAB CCc1ccccc1N1C[C@@H](C(=O)Nc2cccc(C(=O)Nc3ccc(C)cc3C)c2)CC1=O 408639864 GLMKALUFGYWDGR-QFIPXVFZSA-N 455.558 5.110 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3c(CC)cccc3CC)C2)cc1 408646666 VXMITPKWHILNAU-QFIPXVFZSA-N 450.579 5.150 0 40 JKAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 408694509 IWRJDMXMDKTIQN-UHFFFAOYSA-N 492.972 5.120 0 40 JKAB CCOC(=O)N1CCN(C(=S)Oc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1 408735538 RRMIIMAVFRTMAB-UHFFFAOYSA-N 498.608 5.402 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1cccc2ccccc12 408809817 JMUPSCFECGAUKZ-IMRQLAEWSA-N 481.573 7.058 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 408921148 SXSSVMOZNJTWEI-UHFFFAOYSA-N 468.644 5.309 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408974161 WCSXDXLEHYQXDX-XMMPIXPASA-N 470.516 5.774 0 40 JKAB O=C1N[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)Nc2c1sc(=S)n2-c1ccccc1 408976059 OXJBEMRIMHXTLF-OAQYLSRUSA-N 480.014 6.355 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)Cc2ccccc2)c(C)c1 409060348 QJBXJGMDDRNFCG-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)Cc2ccc(F)cc2)cc1 409061040 BOQDZQKEZTWYCT-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1OCC 409066058 GURLNRFTUDBZIL-BOPFTXTBSA-N 482.783 6.141 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1c1cccc(Cl)c1 409066609 CAGBZFXRFHGVCJ-UDWIEESQSA-N 483.749 5.779 0 40 JKAB O=C1Nc2ccccc2S/C1=C\c1ccc(OCc2ccccc2F)c(Br)c1 409103777 YOZBLSMZHYPTKY-MTJSOVHGSA-N 456.336 6.253 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 409107575 SHZGXPFGMWUMQM-CIAFOILYSA-N 497.776 6.087 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3C)n(-c3ccc(F)cc3)c(=O)c2c1C 409121492 XJUBQCAGRYCPAN-UHFFFAOYSA-N 481.618 5.886 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1O[C@@H](C)CC 409174564 NPULLPIZUYPTHL-NIZGNDASSA-N 468.575 5.246 0 40 JKAB O=C(CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 409175177 WWWUUZDFCOCFAQ-XMMPIXPASA-N 456.325 5.880 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1ccc(Cl)cc1 409175653 ADWUGHDMRLOORF-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)C1=O 409243383 YDTLXZODFQOHDZ-LICLKQGHSA-N 484.177 5.638 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C(=O)N1c1ccc(Cl)cc1 409248804 QWPBRHOKHMVSSG-BUVRLJJBSA-N 489.358 6.823 0 40 JKAB CCOc1cc(CNc2ccccc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409257171 RJBRKVSJIDWADU-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB C[C@H](C(=O)Nc1cccc(Cl)c1Cl)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409262775 JZSKBBKXNIPVMS-OAHLLOKOSA-N 479.385 5.579 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc2cc(Br)ccc2o1 409351736 ALKRYMQNHZSQQO-UHFFFAOYSA-N 477.771 5.375 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409358847 HEVKKCMPJTURNB-UHFFFAOYSA-N 465.019 5.563 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc(Cl)c1O 409374408 OTIHEHJLQKOEPV-ZDLGFXPLSA-N 474.966 5.045 0 40 JKAB CC(C)(C)SCCNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 409407922 AYYKNXLENVYOJU-UHFFFAOYSA-N 498.670 5.322 0 40 JKAB CCCOc1ccc(CN2CCC(Nc3nc(C)nc4sc(C)cc34)CC2)cc1CN(C)C 585291795 DAQMUYMBNCEOEJ-UHFFFAOYSA-N 467.683 5.235 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2Cl)CO[C@H]1c1cccc(OCC(=O)N2CCOCC2)c1 585294462 FZKLFENZCGLYEN-CHZKFRDHSA-N 457.998 5.095 0 40 JKAB Cc1cnn(Cc2ccc(C(=O)N3CCCCCCCN(C(=O)CC(C)C)c4ccccc4C3)o2)c1 643553240 FKQKQVDRYKBEJX-UHFFFAOYSA-N 490.648 5.818 0 40 JKAB Cc1ccc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)cc1 643583852 DGHVUROFRNPECM-UHFFFAOYSA-N 470.617 5.021 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCc1cccnc1)c1ccc(Cl)cc1Cl 644206 PEZRPPKHXQSOQD-UHFFFAOYSA-N 469.155 5.878 0 40 JKAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cccc(C)c1C 649749 JJFKZIQBYJYJMV-UHFFFAOYSA-N 463.529 5.277 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2cccc(Cl)c2)cc1 650729 NYORDHBVBGIQIZ-UHFFFAOYSA-N 494.020 5.662 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 875259 LEIZWHDQXZUYPE-UHFFFAOYSA-N 461.562 5.383 0 40 JKAB Cc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)cc2)cc1C 960003 IDHUVHUUTVPAMN-UHFFFAOYSA-N 473.960 5.030 0 40 JKAB Cc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)Cl)cc23)c(C)c1C 1074480 VLOGATPTXBAMNF-UHFFFAOYSA-N 456.942 5.090 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cc(C)ccc1C 1332268 OLUCRHSOSJFOKD-XMMPIXPASA-N 476.690 5.445 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 1341666 LQXBRYUHNZSGGR-RUZDIDTESA-N 477.536 5.214 0 40 JKAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2c(F)cccc2Cl)c1 1357459 VJZQVCNOTOLQKL-JOCHJYFZSA-N 487.000 5.394 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@@H](C)O)cc4)c(Cl)c3N2)cc1 1413573 KRTZIHXNKOXAIQ-BVGQSLNGSA-N 478.902 5.811 0 40 JKAB COc1ccc(-c2cn3nc(-c4ccc(Br)cc4)n4c3c2CCCC4)cc1OC 1779561 AYVXTMUIIJAYPF-UHFFFAOYSA-N 452.352 5.586 0 40 JKAB Brc1ccc2c3c(ccc2c1)OCN(c1ccccc1I)C3 1798532 MKCFQQIVESZERA-UHFFFAOYSA-N 466.116 5.563 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c(C)c1 1844929 QDZCRUFEJIKXPX-UHFFFAOYSA-N 457.599 6.536 0 40 JKAB CCCCCc1ccc(-c2ccc(-c3cn4nc(-c5ccc(CCCC)cc5)sc4n3)cc2)cc1 2028761 YGUSVBKNXCWGGK-UHFFFAOYSA-N 479.693 8.867 0 40 JKAB O=C1C(c2ccccc2)(c2ccccc2)N(N(c2ccccc2)c2ccccc2)[C@]12CCc1ccccc12 2077835 XIFODPRJHYZRQP-UMSFTDKQSA-N 492.622 7.410 0 40 JKAB CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(=O)OC(C)(C)C)c1C 2086139 NHMDVBLSGKUVNC-UHFFFAOYSA-N 493.581 6.065 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3cccc(Cl)c3c2Cl)sc2c1CC[C@H](C)C2 2107747 RJACNFAAOBQIID-JTQLQIEISA-N 468.427 6.823 0 40 JKAB COc1ccc(/C=C/C(=O)N2c3ccc(C)cc3[C@](C)(c3ccccc3)CC2(C)C)cc1OC 2269988 UHVUVEIAZRXNAP-OQDGBJHPSA-N 455.598 6.547 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)[C@@H](CC)c1ccccc1 2339423 VMJKDVZIUQFSQF-KRWDZBQOSA-N 455.670 7.380 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2ccccc2C(C)C)cc1 2407364 BJGWHRKWTRAWKH-UHFFFAOYSA-N 458.558 5.291 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2cccc(C)c2)CCCC3)cc1 2430430 OGJZLNVJKFMUNB-UHFFFAOYSA-N 475.592 6.980 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(OCc3ccccc3)c2)N1c1nccs1 2478081 OSFJMRLOALSCNV-HSZRJFAPSA-N 466.518 5.578 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1 2626897 PNEVOAVGMXKWCZ-UHFFFAOYSA-N 479.001 5.992 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 2655849 WUQQKPZJSPFFIX-UHFFFAOYSA-N 460.578 5.929 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccc(Cl)cc2Cl)cc1 2684500 VPONCRMBTFJHDA-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c(NCc4cccs4)ncnc32)c1 2714148 TTYNANOLONKUQM-UHFFFAOYSA-N 450.489 6.780 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)CCC5)cc3N2)cc1OC 3012055 CPQCLIJFAYCFKZ-AVRDEDQJSA-N 486.494 5.302 0 40 JKAB CCn1c2ccccc2c2cc(/C=N/N=C/C3=C(N4CCOCC4)/C(=C/c4ccccc4)CC3)ccc21 3208792 ZVXSDTILQLPQGX-RVVYTOPZSA-N 488.635 6.683 0 40 JKAB Clc1ccc(SCc2nc(N3CCN(c4ccccc4)CC3)c3c4c(sc3n2)CCC4)cc1 3282103 QEWUBCWCTCXUMH-UHFFFAOYSA-N 493.101 6.452 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@@H](c2c[nH]c3ccccc23)N1c1ccc(N2CCOCC2)cc1 3315086 VYGVXNRDTUOPCY-LJAQVGFWSA-N 479.584 5.241 0 40 JKAB CN(CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2)C1CCCCC1 3344787 VPDNOVJSPFCZDJ-UHFFFAOYSA-N 460.043 5.736 0 40 JKAB C[C@@H](OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2 3366675 XCCBQCUBWZHJDO-CQSZACIVSA-N 494.956 5.207 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)c1ccccc1F 3398550 KBUOQAYFGCGAKV-UHFFFAOYSA-N 472.339 5.463 0 40 JKAB CC(=O)N[C@H](CC(=O)N(c1cc(C)cc(C)c1)c1nc(-c2ccc(F)cc2)cs1)c1ccccc1 3410265 BJUOLDXDHBUDAP-RUZDIDTESA-N 487.600 6.498 0 40 JKAB Cc1nc(SCC(=O)Nc2ccccc2-c2ccccc2)c2c(-c3cccs3)csc2n1 3443447 RVVJNLBAUCAYLN-UHFFFAOYSA-N 473.648 7.126 0 40 JKAB CCc1ccccc1NC(=O)CSCCCCCCSCC(=O)Nc1ccccc1CC 4118519 PPLIUUIHHKUXHT-UHFFFAOYSA-N 472.720 6.415 0 40 JKAB O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1 5222537 NZQNWGPVQANWGK-QHCPKHFHSA-N 455.772 6.916 0 40 JKAB biogenic CCN(CC)CCC[C@H](C)Nc1cc(/C=C\c2ccc(Cl)cc2)nc2cc(N(C)C)ccc12 5492593 IHVLNHIQZZXWLC-MQGIHEMASA-N 465.085 7.047 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]32C(=O)Nc3ccccc32)cc1 6162593 RIHTWEUTBQXIRY-XUZZJYLKSA-N 460.331 5.106 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1cccc2ccccc12 6474785 XWMRNBNXIIKOGC-UHFFFAOYSA-N 470.985 6.472 0 40 JKAB O=S1(=O)[C@@](Br)(c2ccccc2)c2ccccc2[C@]1(Br)c1ccccc1 8385208 ZCASADKZGBFGGU-PMACEKPBSA-N 478.205 5.307 0 40 JKAB Cc1ccccc1[C@H]1C(/C=c2\sc3nc4ccccc4n3c2=O)=C(c2ccccc2)Oc2ccccc21 8387504 VUPLKWXHXONNGM-SBISCGOVSA-N 498.607 6.353 0 40 JKAB CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 8442443 PWUDKFPLKBTTJT-AREMUKBSSA-N 472.570 5.180 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 8680003 MIJYXULNPSFWEK-CGXHKNHBSA-N 456.711 7.234 0 40 JKAB biogenic,in-vitro Cc1ccc(-n2c(SCC(=O)N[C@H](c3ccccc3)c3cccs3)nnc2N2CCCC2)cc1 8720432 ABVFGAOSWGADFC-XMMPIXPASA-N 489.670 5.235 0 40 JKAB Cc1oc2ccccc2c1-c1cs/c(=N/S(=O)(=O)c2cccs2)n1-c1ccccc1 8835929 TUJVSWDLNPNLCC-GHVJWSGMSA-N 452.582 5.612 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1 8845446 SAJMPEAOUHZICN-SANMLTNESA-N 463.578 5.322 0 40 JKAB Cc1ccc(OCCCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 8871264 STRSULVWLXIRJU-NRFANRHFSA-N 474.004 6.378 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1OC 8898862 ZOTMOIVDQQIODS-XYOKQWHBSA-N 495.398 6.395 0 40 JKAB COc1cccc(/N=c2\oc3ccccc3cc2C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)c1 8916133 ZUGNKLBOOZYZLC-OHYPFYFLSA-N 481.577 6.666 0 40 JKAB CCOc1cc(/C=C/[C@@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccccc1 8918631 VAWDNIBKZVQCRJ-LQYYTUKUSA-N 468.597 5.610 0 40 JKAB biogenic Cc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)n1C 9129472 MYADFZNMCZRWKL-IBGZPJMESA-N 458.587 5.489 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC(C)C)cc4)=NN32)cc1 9129913 RIMIJYAAZMJMMJ-AZGAKELHSA-N 493.401 6.487 0 40 JKAB Cc1nc(-c2ccsc2)sc1C(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 9155460 NTHPIPYBWIFMOU-UHFFFAOYSA-N 473.576 5.372 0 40 JKAB Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3nc(C)c(C)s3)n2C(C)C)c(C)c1 9289856 XADNIJBIRFEOTQ-KRWDZBQOSA-N 459.641 5.247 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2-c2ccc(C)cc2)cc1 9309060 YSLWECQNJHEEJP-UHFFFAOYSA-N 472.614 6.106 0 40 JKAB CC[C@@H](C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1 9382932 JBDOGSPETMNXPX-CYBMUJFWSA-N 464.538 5.601 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 9410363 VSIHVXJNRRILEB-DOMZBBRYSA-N 478.780 6.061 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)c2C)cc1 9494731 PMODWUMWXVGBFB-UHFFFAOYSA-N 494.930 5.243 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)n1CCc1ccccc1 9507143 FBWGTDPFZIXOIH-QGZVFWFLSA-N 494.020 5.364 0 40 JKAB CCc1ccc(Cl)c(CC)c1NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9509192 FLRHZFAQLPZIFX-UHFFFAOYSA-N 453.947 5.094 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)c3cccc(NC(=O)c4cccs4)c3)cc2)cc1 9516405 QTBHQQIHDAHEPO-UHFFFAOYSA-N 471.538 5.514 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(OC(F)F)cc3)nnc2-c2cccnc2)c(C)c1 9540670 MLICYCLORICBDY-UHFFFAOYSA-N 466.513 5.523 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2c(-c3ccccc3)noc2C)c1 9545650 PACNDZRQPAANFN-UHFFFAOYSA-N 491.569 5.126 0 40 JKAB O=C(CSC1=NC2(CCCC2)N=C1c1ccc(Cl)cc1Cl)Nc1ccc(F)cc1 9599337 SGJVEKQVZROOOP-UHFFFAOYSA-N 450.366 5.976 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 9601255 AYWOQEXCKKOLCU-QHCPKHFHSA-N 479.650 5.081 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9642422 OAYPJXJCFKPGHE-LLVKDONJSA-N 484.906 6.211 0 40 JKAB CC(C)(C)c1ccc(-n2nc(-c3ccccc3)c3cnc4ccc(Br)cc4c32)cc1 9675855 UEMDQOLZGNGLMG-UHFFFAOYSA-N 456.387 7.301 0 40 JKAB Cc1csc(SCc2c(C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)oc3ccccc23)n1 9797325 GZTHBFPFDWFMLQ-UHFFFAOYSA-N 491.516 5.276 0 40 JKAB CCc1ccc(NC(=O)[C@H](CC)Sc2nc3ncccc3c(=O)n2Cc2ccc(F)cc2)cc1 9830321 YZVXAHZAZPAABX-QFIPXVFZSA-N 476.577 5.051 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)OC)c3)C(=O)[C@@H]12 9968537 AJRZDGXCGOEGCX-MSSGHMPVSA-N 471.940 5.087 0 40 JKAB CCc1cccc2sc(N(Cc3ccncc3)C(=O)c3cccc(S(=O)(=O)C(C)C)c3)nc12 10254395 QDZBPXKRTNZYPR-UHFFFAOYSA-N 479.627 5.283 0 40 JKAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 10440968 SWYMPPQPBWEAOW-UHFFFAOYSA-N 494.613 5.129 0 40 JKAB CCc1cc2c(=O)c(-c3nc(C)cs3)c(N)oc2cc1OCc1ccc(Cl)cc1Cl 11867290 JINRBKRQBUWLHL-UHFFFAOYSA-N 461.370 6.255 0 40 JKAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3Cl)N3CCCCCC3)no2)cc1 11905407 UDHZIBAJAONAJF-HSZRJFAPSA-N 453.970 5.351 0 40 JKAB O=C(Nc1c(C(=O)c2ccccc2)oc2ccccc12)c1cc(-c2ccc3c(c2)OCCO3)on1 11916800 VBQPPXVNPOFOSZ-UHFFFAOYSA-N 466.449 5.342 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12192522 IZJQUYCLLRPVNI-XRKRLSELSA-N 456.586 6.897 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc3c(c2)OCCO3)N2C[C@@H](C)C[C@H](C)C2)c1C 12485518 XRXVBSQYFGNTKU-TZPNTHKFSA-N 480.630 6.049 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 12555106 FNMTXUAFPUMEGQ-RBJSKKJNSA-N 456.542 5.879 0 40 JKAB O=C(O)CCC(=O)N1N=C2/C(=C/c3ccccc3Cl)CCC[C@H]2[C@@H]1c1ccccc1Cl 12564353 ALXMPPFYNAVIHA-PABCSEEXSA-N 457.357 5.981 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)CSc1ccc2ccccc2c1Br 12587184 BENQZTNUUFFMNI-GASCZTMLSA-N 450.398 5.027 0 40 JKAB CCC[C@H](NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccccc1 12609574 ABDCBZYFECEWMK-IBGZPJMESA-N 459.999 5.092 0 40 JKAB CCCc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 12734913 NTBJKYDHCHKJPX-UHFFFAOYSA-N 477.413 5.928 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2Cl)c1OC 13025963 KOHCSRYJJKKQPE-QHCPKHFHSA-N 482.964 5.397 0 40 JKAB COc1ccc(CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2C2CCCCC2)cc1F 13073035 IFPAZZSHJWNTDM-UHFFFAOYSA-N 494.558 6.854 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O 13494549 RAXKJXDBRCNKJO-RUZDIDTESA-N 472.637 5.082 0 40 JKAB COc1cc(OC)cc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498110 DJEXBEZZRNDKDB-SANMLTNESA-N 496.604 5.280 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)cc1 13499984 DPOIPVWTLNTCCE-UHFFFAOYSA-N 455.609 5.209 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500698 MYPVRMFPJUKOSP-XMMPIXPASA-N 458.610 5.122 0 40 JKAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)sc2nc(-c3ccc(F)cc3)nn12 13513911 QZDFABLSLDREML-HMAPJEAMSA-N 499.958 5.011 0 40 JKAB CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3 13556327 MYYPXJRTGKPWEA-BVZFJXPGSA-N 477.557 5.227 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)cc1)S(=O)(=O)c1ccc(C)cc1 13585328 BKMRWBCCKOQMIS-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB Cc1ccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1NS(=O)(=O)c1ccccc1 13669587 NSSIXSRAGFRWLV-LJQANCHMSA-N 450.604 5.584 0 40 JKAB CC(C)CCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Br)cc2)n(C)c2ccccc12 13942426 QQGZDKRZXSWFOD-HHHXNRCGSA-N 487.441 7.199 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3ccc(C)cc3)c(Br)c2-c2ccc(C)cc2)o1 13960620 UUIFWALRDBMVRC-UHFFFAOYSA-N 465.347 6.024 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3Cl)ccc2C)c1 14153221 ULMNOYWPTSADNH-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CN[C@H](c2ccc3c(c2)OCCCO3)C(C)C)cs1 14198192 HMDWWMZNNSQBOW-DEOSSOPVSA-N 451.592 5.476 0 40 JKAB CCCCn1c([C@H](CC)N(C)C)nn(CN2CCC[C@@H]2c2cc(OC)ccc2OC)c1=S 14229698 RGMISIFYKJPALE-LEWJYISDSA-N 461.676 5.039 0 40 JKAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14279034 RQTBPZGXBFPNLC-UHFFFAOYSA-N 484.368 6.289 0 40 JKAB COc1cc(/C=C/c2nc3sc(C)c(-c4ccccc4)c3c(=O)[nH]2)ccc1OCCC(C)C 14359547 VLVIVIXSPRSDJV-ACCUITESSA-N 460.599 6.564 0 40 JKAB CN(C)C(=O)[C@H]1CN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c2ccccc2O1 15201624 RNPWEIMIYQTZEQ-HSZRJFAPSA-N 466.990 5.128 0 40 JKAB CC[C@@H](C(=O)c1ccc(Br)cc1)[C@H](c1ccc(Cl)cc1)C(C(=O)OC)C(=O)OC 15320966 ACMUTRQCLIARHL-MSOLQXFVSA-N 481.770 5.057 0 40 JKAB COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(F)cc1Cl 16576182 ACDZVIADTLJTGI-SNWHFVAUSA-N 458.017 6.761 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5ccccc5c4)ccc3o2)cc1 16692037 MHBMKYCFWXSJNE-UHFFFAOYSA-N 467.550 6.174 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)NCc2ccccc2)cc1 16790486 KUKCSMTXGFISOI-RRAHZORUSA-N 462.549 5.875 0 40 JKAB COc1ccc(C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccc(Br)cc23)cc1 16837861 GQQLVLKVFGPKAI-UHFFFAOYSA-N 484.733 6.341 0 40 JKAB biogenic O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 19857353 RAXFIWGEBVEJIT-JRXUVTBESA-N 492.685 5.335 0 40 JKAB CCOc1cc(OCC)cc(C(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)c1 20411006 SYYWJABFHMMACT-UHFFFAOYSA-N 451.504 5.191 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448613 ABELUJLGROURRJ-INIZCTEOSA-N 470.978 5.049 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 20448620 MJVPWFZVAKYQFL-AWEZNQCLSA-N 491.396 5.394 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 20488376 VNQYOSFJEZFIJW-JOCHJYFZSA-N 472.994 5.554 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C)c1ccccc1 20489551 PXMGXTMSWWBHDU-HHHXNRCGSA-N 470.594 5.624 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(C(C)C)cc4)nc3c2)cc1Br 20610509 KOKDUKDLVKNUCJ-UHFFFAOYSA-N 479.378 5.957 0 40 JKAB CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1 20766399 YGZFIYIHVJITAK-UHFFFAOYSA-N 454.979 5.296 0 40 JKAB CC(C)c1cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)c2cnn(C(C)C)c2n1 21601013 LDZMEPNGPYMXQK-NRFANRHFSA-N 450.974 5.042 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 22534056 BZWYSPMLUBKMGW-AREMUKBSSA-N 488.609 6.054 0 40 JKAB Fc1ccc(-c2nn(CN3CCC(c4nc5ccccc5o4)CC3)c(=S)n2C[C@@H]2CCCO2)cc1 23384968 LUMYFSNGIHYOTR-NRFANRHFSA-N 493.608 5.377 0 40 JKAB O=C(C1CCOCC1)N(Cc1ccccc1)c1nc(-c2ccc(Br)cc2)cs1 24643663 TVLFINSSHJTGDM-UHFFFAOYSA-N 457.393 5.532 0 40 JKAB O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)Oc1ccc(Cl)cc1Cl 27016356 NXWYKJMEWFAPLL-UHFFFAOYSA-N 498.413 5.512 0 40 JKAB CCCCc1ccc([C@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C(C)C)cc1 29194166 JNLQBTOEGWGGRY-HSZRJFAPSA-N 451.032 5.012 0 40 JKAB Cc1ccc2ccccc2c1C1N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1 32109941 RJJHYVYLLJQDGU-UHFFFAOYSA-N 461.436 7.472 0 40 JKAB CCCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OCC 33696815 JNCQYXYNGXEDOG-MHWRWJLKSA-N 491.313 5.282 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3cccc(OCc4ccc(F)cc4)c3)C(O)=NC2=S)cc1 33726800 RUVXLNNOULQIRA-HZHRSRAPSA-N 460.530 5.639 0 40 JKAB CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNc3ccc(Oc4ccccc4)cc3)cc12 35533863 DDCBTXNGVMZWRH-UHFFFAOYSA-N 464.569 6.416 0 40 JKAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 38831319 GVIKQDXPFIXFJE-UHFFFAOYSA-N 474.476 5.508 0 40 JKAB O=C1N/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)N1C1CCCCC1 39556210 KLWWBMVVYUOYSC-XKZIYDEJSA-N 468.384 6.222 0 40 JKAB CCN(CC(=O)Nc1ccccc1Sc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 39985448 VXRITRLVEFUCMK-UHFFFAOYSA-N 495.453 5.794 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Cl 39986522 ZEZFRDRGDQBNSN-UHFFFAOYSA-N 499.338 5.060 0 40 JKAB COc1ccc(-c2nc(COC(=O)c3cccc(NC(=O)C(C)(C)C)c3)cs2)cc1OC 40049426 SIBZFALTETWTDY-UHFFFAOYSA-N 454.548 5.169 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)N3CCCCC3)n2-c2ccc(OC(F)F)cc2)cc1 44088123 TUNKMBBUGXQDCY-UHFFFAOYSA-N 473.545 5.254 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3cccc(C)c3C)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073665 FTIGQWICEOSVRE-UHFFFAOYSA-N 494.638 5.994 0 40 JKAB CC(C)c1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)c1 57426127 UKVUEZUGQAYELO-UHFFFAOYSA-N 467.591 5.500 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3F)nc3ccsc3c2=O)cc1C 57428545 LHOARHKASPHLGG-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 58208772 MFQRIWSHWSQKGQ-LJQDGHHOSA-N 471.428 5.929 0 40 JKAB O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 59195045 GVDXVPNLIFUIOU-JMIUGGIZSA-N 472.711 6.211 0 40 JKAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C(C)C)cc3)n(Cc3ccc(C)cc3)c(=O)c21 64817129 QVBLYBWHKOUIFW-UHFFFAOYSA-N 489.645 5.132 0 40 JKAB CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(F)cc1Br 68837172 LBDHNQGDQYFLLX-UHFFFAOYSA-N 477.252 6.206 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccccc2C)cc1 71328091 KORFQFYHFSGLCF-UHFFFAOYSA-N 463.647 6.407 0 40 JKAB Cc1cccc(-n2nc(C)c([C@H](c3ccccc3O)c3c(C)[nH]n(-c4cccc(C)c4)c3=O)c2O)c1 102652232 HKODJRPLKPNKLS-HHHXNRCGSA-N 480.568 5.176 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)OCC(=O)NC(c5ccccc5)c5ccccc5)(C4)C2)C3)cc1 102994645 NWWLIXWEERKKSV-ROBJCOJCSA-N 493.647 6.282 0 40 JKAB Cc1sc2nc([C@@H](C)OC(=O)CC34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)[nH]c(=O)c2c1C 103246995 ASMXACTWSIUNOR-BAYMRCASSA-N 479.440 5.330 0 40 JKAB Cc1ccc(/C2=C(/c3ccc(C)cc3)N(c3ccc(C)cc3)CCCCN2c2ccc(C)cc2)cc1 104222389 WFLKIZXAHLDTNZ-JEIPZWNWSA-N 472.676 8.553 0 40 JKAB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)O)C2=O)cc1OC 110708145 OSLGCXUIZPMMPT-FHHIAAGZSA-N 451.610 5.109 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118926924 YVXZAWFNDQLXBU-AJQXUMMESA-N 492.788 9.333 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222753753 FFZSZDBVZXGAKT-MHZLTWQESA-N 492.660 5.639 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222785956 YAZSZLYPZRCTOT-LJQANCHMSA-N 461.071 5.522 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1C1CCCCC1 223108763 ZOBFUJDTECFPEO-PKTZIBPZSA-N 481.463 5.940 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1C1CCCCC1 223116404 DUVUGUWAFWUDNX-DHIUTWEWSA-N 472.441 6.954 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 223166289 BYELRODSUPRYMY-AREMUKBSSA-N 479.020 5.112 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccccc1 223316880 DFIGICMVCZQWPO-WNCULLNHSA-N 474.670 5.642 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223326033 FJTYWFDQNXQDLK-QGZVFWFLSA-N 493.431 5.031 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 223408122 URJNEKIIKDHKHO-SFHVURJKSA-N 465.421 5.323 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223437615 CSYLKCAXELWZCE-QHCPKHFHSA-N 456.602 5.224 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1C 223447414 SQIXJOJXBBEORV-RBUKOAKNSA-N 497.488 5.338 0 40 JKAB O=C(NCCOc1ccc2ccccc2c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 223629233 SBBOVBVMSLFYMW-UHFFFAOYSA-N 478.636 6.103 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 223747049 LCNLSEWHUYUCMH-YIXXDRMTSA-N 490.619 5.376 0 40 JKAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1COc1ccc(C)cc1 224122243 QBSOSKARKOMXLG-UHFFFAOYSA-N 473.310 5.440 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(Br)cc1 224490879 CVELHADVHPMVGT-NYVOZVTQSA-N 483.435 5.002 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1COc1ccccc1C(C)(C)C 224512536 SSUUYPMCHDSSCL-UHFFFAOYSA-N 467.993 6.876 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1 224567473 QNJHGLOPNOFFIC-VWLOTQADSA-N 468.663 5.103 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224619853 XZTHFYWSWYHFPS-ZEQRLZLVSA-N 461.974 6.186 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 224631874 DMJDACXZCKDNOU-SANMLTNESA-N 450.623 5.098 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)C 224640027 GJESFMAXDDHFEU-VWLOTQADSA-N 450.623 5.098 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1Br 224665140 FSDGRGSXSMLLLO-QGZVFWFLSA-N 493.417 5.032 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 224705110 KTSFQJKASGDPHD-QFIPXVFZSA-N 481.489 5.806 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1 224721100 GDCGECRYMPOLLE-INIZCTEOSA-N 477.830 5.121 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(CN(c3cccc(C)c3C)S(C)(=O)=O)cc2)cc1 224746254 BIUIFUYBTYAULG-UHFFFAOYSA-N 494.657 5.031 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224849405 DACZYFLNHISXLS-OAHLLOKOSA-N 471.425 5.309 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224869454 LZEOCSVCSXJCNH-MUUNZHRXSA-N 491.075 6.000 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 224879404 CCHSUCAHCOOALO-HSZRJFAPSA-N 477.070 5.161 0 40 JKAB COc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224896641 AMUDHMJWSGYKHN-SANMLTNESA-N 479.020 5.056 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 224946964 AKIXFVMWWFLNSY-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 225002502 LDLPPKJTARVMTB-QFIPXVFZSA-N 464.650 5.272 0 40 JKAB CC[C@@H](NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1)c1ccc(OC)c(C)c1 225047710 MJAOPMQFXJDQGP-JOCHJYFZSA-N 459.428 5.246 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23 225051739 YWZDREIGZXZMFL-SANMLTNESA-N 497.639 5.365 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 225130694 QALLKWZNIHEYAA-HSZRJFAPSA-N 461.071 5.854 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 225240620 GESPVNZPOXOLBD-PMERELPUSA-N 498.667 5.935 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225249528 HHHGIWCDGHQYBL-RBUKOAKNSA-N 495.516 6.175 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225290691 ONCVANXSJZZKGO-LJAQVGFWSA-N 486.631 5.766 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 225370783 GIBNKWQKGCINKB-NDEPHWFRSA-N 472.604 5.457 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)[C@H](C)Oc2cccc3c2CCCC3)c1 225371574 RZVUYNOMWMYTQH-KRWDZBQOSA-N 451.950 6.426 0 40 JKAB O=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1 225580027 GDVRLKBFMKIFQF-UHFFFAOYSA-N 457.014 5.282 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(Cl)cc1 225633280 IJZPHAUSCLSLTQ-HNNXBMFYSA-N 487.880 6.071 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(F)cccc1Cl 225677833 GAEHRWMSTDMDHX-MRXNPFEDSA-N 468.997 5.041 0 40 JKAB Cc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225803112 ZGNDDYXJUJJKLA-INIZCTEOSA-N 473.019 5.113 0 40 JKAB CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c2cccnc12 225877619 SXOUDKPALXJYAO-UHFFFAOYSA-N 459.373 6.017 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2ccnc(-c3scnc3C)c2)o1 257289283 PXXIAURCHWVUCL-QFIPXVFZSA-N 474.586 5.468 0 40 JKAB Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4[nH]ncc4c2)C3)cc1NCc1ccncc1 257317696 VKUUNOHRVCOFQL-UIOOFZCWSA-N 465.601 5.504 0 40 JKAB CC1(C)CC[C@@]23CC[C@]4(C)[C@]5(C)CC[C@@H]6C(C)(C)C(=O)CC[C@]6(C)[C@@H]5[C@@H]5O[C@H]5[C@@]4(OC2=O)[C@H]3C1 257380741 ATQBPBZOVWXRTA-YCRIRQSYSA-N 468.678 6.104 0 40 JKAB biogenic Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 408548774 UYCKHSJHOOQOOM-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 408605487 JBQYNPNVTBMDOU-UHFFFAOYSA-N 480.586 5.313 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2ccc(C)c(Cl)c2)cc1 408617745 IZXPKRIQLVKUIV-UHFFFAOYSA-N 463.043 5.381 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408644976 UBZKCXWTJKQSHA-OAHLLOKOSA-N 485.765 5.886 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Oc2ccc(Cl)cc2)cc1 408664071 JCUIJHGBLRMVQI-UHFFFAOYSA-N 487.339 5.686 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cc(Cl)ccc3C)nn2-c2ccc(C)c(Cl)c2)c1 408698416 NPRJYSHGSUUKLR-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2cccc(Cl)c2C)n1 408698988 QRKFDGVMGMEIRU-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(Br)c2)cc1-c1cccc2ccccc12 408725419 OUDQTRUEHDQJNQ-UHFFFAOYSA-N 482.381 7.016 0 40 JKAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccccc1 408728346 JYPOQMNVILQBPW-UHFFFAOYSA-N 491.012 6.296 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N1c1ccccc1 408817560 LVLSIROOXJFSKB-BKUYFWCQSA-N 456.350 6.813 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3cc(Br)c(Br)o3)C2=O)cc1 408954799 VDPHGBIYHAMNON-ZROIWOOFSA-N 487.169 5.228 0 40 JKAB COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccc(F)cc1 409005330 UZRCKNZSXGFNJJ-ODLFYWEKSA-N 481.863 5.060 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(F)cc4)C3=O)o2)c(Br)c1 409010801 LLHHBOZIVUHBET-ODLFYWEKSA-N 455.283 5.250 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409064300 OTQCAXHEBJDUGT-UHFFFAOYSA-N 453.369 6.151 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(C)cc2)c2ccccc21 409120890 WSKOZQVCRHMXAB-KQWNVCNZSA-N 462.387 6.634 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3C)c3ccc(Br)cc23)C1=O 409149178 YNJSMRBWHZYCNH-XKZIYDEJSA-N 499.430 6.238 0 40 JKAB CC(C)(C)c1cc(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc(C(C)(C)C)c1 409174301 RMHIJQNDDKQQQW-AREMUKBSSA-N 463.017 7.716 0 40 JKAB Cc1ccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1 409236900 HWSCAZYYDHDLAD-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1cccc(Cl)c1Cl 409246287 AJVMUSLEZYCIFS-UHFFFAOYSA-N 463.386 5.043 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc2cccc(OC)c2o1 409345565 MCWARZBNFOIZAV-UHFFFAOYSA-N 487.379 5.213 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1OCC 409353677 PLKDJRSHNFTONX-MTJSOVHGSA-N 488.993 5.511 0 40 JKAB O=C(COc1ccc(CNc2ccc(F)cc2)cc1Br)Nc1ccc(Cl)cc1 409375374 JTYFVSPMBPQMGU-UHFFFAOYSA-N 463.734 5.871 0 40 JKAB CCCOc1ccc2c(c1)[C@H]1O[C@@H](CCc3ccc(F)c(F)c3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 2037872912 YBOKCUWYJPKPIV-KFELQJHASA-N 460.517 5.704 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)COc3ccccc3)cc2s1 624634 AYQUUMVVIXTTIT-UHFFFAOYSA-N 479.583 5.053 0 40 JKAB CC(=O)Nc1ccc(C(=O)N(Cc2ccccc2)[C@H](C(=O)Nc2ccc(C)cc2)c2ccccn2)cc1 722295 ALKWEIMMLQBODZ-NDEPHWFRSA-N 492.579 5.371 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccc(O)cc2)cc1 874335 DYAPKKGMFAVORR-UHFFFAOYSA-N 466.950 5.033 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)Nc3ccc(OC)cc3)cc2c1 1335610 LYDMHLKZBAPQEN-UHFFFAOYSA-N 475.520 5.309 0 40 JKAB O=C(Nc1cccc(Cl)c1)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335925 JHMPDAYFSKQEEU-UHFFFAOYSA-N 489.959 5.230 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1 1341584 JCXGJSOBIROKON-RUZDIDTESA-N 460.530 5.154 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)c1ccccc1 1471076 SHAVBJGAKXYWNS-QFIPXVFZSA-N 491.012 5.704 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1ccc(C(C)(C)c2ccccc2)cc1 1768792 BDQBCZZWBIAPRM-UHFFFAOYSA-N 499.632 6.935 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)/C=C/c1ccccc1OC 1782467 QESWVPPVKLRUDR-JLHYYAGUSA-N 486.387 6.015 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3c(Cl)cccc3Cl)cc12 1820560 NLDYQNJFGCXSNF-UHFFFAOYSA-N 471.336 7.171 0 40 JKAB biogenic CCCCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 1827162 AWYNHBDQUNLKRE-UHFFFAOYSA-N 468.648 5.092 0 40 JKAB Cc1c(CC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 2114630 FKJUQAXEVYGQLX-UHFFFAOYSA-N 493.943 5.342 0 40 JKAB biogenic CCOc1ccc(N2C(C(C)=O)=NN(c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 2138148 VVIWDNYHYNQRKY-XMMPIXPASA-N 464.363 5.776 0 40 JKAB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)ccc1OCc1ccccc1Cl 2177269 VNQAFFKJTXSPMI-MUUNZHRXSA-N 484.983 7.089 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=S)Nc2ccccc2)CCCC3)cc1 2279683 YDKULAKXZXGTQM-UHFFFAOYSA-N 461.634 7.507 0 40 JKAB Cc1cc2c(cc1C)N(C(=O)[C@H](Cc1ccccc1)N1C(=O)c3ccccc3C1=O)C(C)(C)C[C@@H]2C 2291695 SYFYYPYILZJIPD-IDISGSTGSA-N 480.608 5.830 0 40 JKAB CCCCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 2314547 BJCOECNWGMWMAM-LJQANCHMSA-N 482.675 5.783 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3nc(-c3ccccc3)n12)CCCC4)c1ccc(Cl)cc1 2336023 YIDHJFCYMVJARN-UHFFFAOYSA-N 491.041 6.513 0 40 JKAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(SCC(=O)c5ccccc5)ncnc4c23)CO1 2424385 BZQMBUQIHPLSGX-UHFFFAOYSA-N 487.606 6.326 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2cccc(C)c2)cc1 2453320 HQBWPMRHTDGFIV-UHFFFAOYSA-N 464.594 6.435 0 40 JKAB COc1ccc(CN(C(=S)Nc2ccccc2Cl)c2ccc(C(C)(C)C)cc2)c(OC)c1 2534570 HJUCQOGYLZHACN-UHFFFAOYSA-N 469.050 7.058 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc5ccccc5o4)cc3n2)cc1 2594868 VBJLLBQGXZQHSS-UHFFFAOYSA-N 483.597 5.945 0 40 JKAB CCCCOC(=O)c1ccc(N[C@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 2667016 SOHZJYQUKMKARG-HXUWFJFHSA-N 473.784 5.190 0 40 JKAB CCCn1cc(S(=O)(=O)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc21 2722214 LANOIBQWLJQUQX-UHFFFAOYSA-N 458.889 5.136 0 40 JKAB O=S(=O)(c1cccs1)N(Cc1ccccc1)C[C@H](O)COC(c1ccccc1)c1ccccc1 3230956 HOAVSXLXODFPKX-VWLOTQADSA-N 493.650 5.106 0 40 JKAB CCCc1ccc(O[C@H]2C(=O)c3ccc(OCc4cnn(-c5ccccc5)c4)c(C)c3O[C@H]2C)cc1 3251544 BFWRHICQYFTULN-URAOTHONSA-N 482.580 6.123 0 40 JKAB COc1ccccc1OCc1csc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)n1 3268698 FWGCORNPUSYWKM-UHFFFAOYSA-N 457.511 5.791 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3c(F)cccc3Cl)n2-c2ccccc2)cc1 3277683 ZWBRVNODDRLECI-UHFFFAOYSA-N 451.998 7.317 0 40 JKAB O=C(COC(=O)c1cc(Br)ccc1Cl)Nc1ccc(Cl)cc1C(F)(F)F 3316587 OIEKEAWGYSZMLH-UHFFFAOYSA-N 471.056 5.570 0 40 JKAB CCOc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C(=O)O2)cc1 3321065 OJTJAIMABRBGSI-HYARGMPZSA-N 463.917 5.671 0 40 JKAB O=C(/C=C/c1ccc(OC(F)F)cc1)O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 3340996 COYBEXPMARVDMX-NJTIBFSMSA-N 492.305 6.531 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cccs3)cc12 3635691 ZOTCMXLZOFPXMB-UHFFFAOYSA-N 475.588 5.282 0 40 JKAB CN(C)CCCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc(-c2ccc(Cl)cc2)cs1 6075322 RMMQMQNOODUFTC-UHFFFAOYSA-N 456.055 6.360 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)OC3CCCCC3)n2-c2ccc(C)cc2)cc1 6090007 NWNREIQWPNZGPL-UHFFFAOYSA-N 480.634 5.555 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@]2(S1)S/C(=C/c1ccc(C)cc1)C(=O)N2c1ccccc1 8438123 ONVIMNKLHZMYAT-OXIKZWMZSA-N 485.634 6.192 0 40 JKAB COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 8594719 GOGRBOYSPOJTOY-UHFFFAOYSA-N 489.553 5.220 0 40 JKAB aggregator O=C(Oc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1)c1ccccc1 8717631 CLUUHPSFYJUGHZ-JYFHCDHNSA-N 470.912 6.395 0 40 JKAB COc1ccc(-c2nnc([C@H](C)Sc3ncc(-c4ccc(Br)cc4)[nH]3)o2)cc1 8720200 PQPDSXQXGSMZST-LBPRGKRZSA-N 457.353 5.751 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(Cc3cccs3)n2C2CCCCC2)c1C 8727873 WHGRVAMXBMNVGT-QGZVFWFLSA-N 470.664 5.947 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1Cl 8835261 AXEFYIBEFOUJHW-UHFFFAOYSA-N 482.030 6.451 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2Cl)CC1=O 8871335 NNGVYTXWIJFUSX-HXUWFJFHSA-N 490.003 6.078 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1S[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 8882325 FQJSDNZZUZKBDI-RUZDIDTESA-N 489.000 6.245 0 40 JKAB COc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1NC(=O)c1cc2ccccc2o1 8952092 HXHTXAXTPKLRFK-UHFFFAOYSA-N 455.297 6.253 0 40 JKAB COc1cccc2cc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CC[C@@H](C)C4)oc12 8960459 WXFHMKCZLMJJNU-CQSZACIVSA-N 474.607 7.157 0 40 JKAB Cc1ccc(C(=O)N(c2ccc3oc4c(c3c2)CCCC4)S(=O)(=O)c2ccc3ccccc3c2)cc1 9030619 XCXQEHZUQNTQBX-UHFFFAOYSA-N 495.600 6.809 0 40 JKAB O=C(N[C@@H](OC[C@@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccccc1Br 9033454 NHOWDDFUHDJVCH-XCRHUMRWSA-N 498.676 5.156 0 40 JKAB biogenic CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 9033633 XFIWQQAILDPLJC-LKVDQOIUSA-N 475.629 5.702 0 40 JKAB CSCC[C@@H](NC(=O)c1cccc(Br)c1)c1nc2ccccc2n1Cc1ccccc1 9057704 YXLPKDUQMOPWDA-JOCHJYFZSA-N 494.458 6.071 0 40 JKAB Cc1c(CCC(=O)NCCc2ccc(O)cc2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9184149 XYEULUWCMDEFOM-UHFFFAOYSA-N 485.511 5.651 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)ccc3o2)c(Cl)c1 9190393 KCZCPGGKFPAURH-UHFFFAOYSA-N 494.060 6.876 0 40 JKAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 9203084 YQJJOXWLWWYNMK-IBGZPJMESA-N 477.611 5.117 0 40 JKAB CSc1nc(NCc2cccnc2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4 9210301 HDILAOJSWKRBQH-UHFFFAOYSA-N 455.612 6.124 0 40 JKAB Clc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@@H]3c1ccccc1 9216327 YJCBUQWAWDIQSO-QHCPKHFHSA-N 460.924 6.884 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 9261053 OHKLRDHUGRGFBW-UZPSYVQNSA-N 480.369 5.560 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1C 9295279 NLDOVNZUQNFPEK-DNQXCXABSA-N 489.576 5.011 0 40 JKAB COc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2cccc(OC)c2)cc1 9308283 DIHOOOPDHOFDTD-UHFFFAOYSA-N 472.397 6.551 0 40 JKAB COc1cccc(C(=O)c2c(N)c(C(=O)Nc3cccc(Cl)c3Cl)c3ccccn23)c1 9316913 QDANNENMJCKSSK-UHFFFAOYSA-N 454.313 5.320 0 40 JKAB C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9366169 RUTGPJXYQRXSLS-VBKZILBWSA-N 482.009 5.595 0 40 JKAB Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1 9378684 UKMRPSYMVBYMCU-QFIPXVFZSA-N 466.657 5.274 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 9448985 LKFIIXBFSIJOEG-PEBXRYMYSA-N 471.937 5.310 0 40 JKAB COc1ccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)C(=O)c4ccc(C)c(C)c4)nnc23)cc1 9496176 DMXFUCDYGUGMGU-SFHVURJKSA-N 484.581 5.022 0 40 JKAB Cc1ccc(-n2cc(-c3ccc4c(c3)OCO4)nc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 9512846 FDKGYPNMJBODSK-UHFFFAOYSA-N 487.537 5.036 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1sc(C)nc1-c1ccc(F)cc1 9562648 KAHODJALGNZWQT-UHFFFAOYSA-N 499.608 5.073 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCc4ccc(Cl)c(Cl)c4)nn3)s2)c1 9578038 HLPBWEYGEXYZPH-UHFFFAOYSA-N 474.438 7.183 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1Cl 9600654 RKTDRZAGWGSGKI-UHFFFAOYSA-N 457.317 5.387 0 40 JKAB COc1ccccc1NC(=O)C(=Cc1c(Cl)cccc1Cl)C(=O)Nc1ccccc1OC 9632181 UFVNORVAWNWAKB-UHFFFAOYSA-N 471.340 5.671 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 9635505 PXLDWFLNXUDDPX-UHFFFAOYSA-N 460.559 5.031 0 40 JKAB CC(C)Cn1c(SCC(=O)NCCc2cccs2)nnc1-c1ccc(Cl)cc1Cl 9645473 JBZGAUVBBOJCOK-UHFFFAOYSA-N 469.463 5.420 0 40 JKAB CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Oc4ccccc4)cc3)cs2)cc1 9656571 ZPAQOZGXPXBORC-UHFFFAOYSA-N 450.541 5.258 0 40 JKAB Cn1c(-c2ccc(Br)cc2)c([C@@H]2c3ccccc3C(=O)N2Cc2ccco2)c2ccccc21 9668902 OTDQXGPOPBFSFG-MHZLTWQESA-N 497.392 6.946 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)N1CCc2ccccc21 9671197 JMKZDUJRCCSRGE-UHFFFAOYSA-N 482.396 5.318 0 40 JKAB COc1cc2ncc3c(-c4cccc(Br)c4)nn(-c4ccc(C)c(C)c4)c3c2cc1OC 9676159 YIPYGRJDPUXSKT-UHFFFAOYSA-N 488.385 6.637 0 40 JKAB C[C@@H]1Cc2ccccc2N1Cc1cc(=O)c(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)co1 9716654 BSPHLPMCMDDEFC-CQSZACIVSA-N 492.881 5.281 0 40 JKAB O=c1c2c3c(sc2nc(SCc2csc(-c4ccccc4)n2)n1C[C@H]1CCCO1)CCC3 9957144 LLRCGVKXPOGOHN-QGZVFWFLSA-N 481.668 5.542 0 40 JKAB CC(C)c1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccccc23)cc1 9969502 YBKPTEFXHPLPQR-UHFFFAOYSA-N 485.613 6.101 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCCOc1ccccc1C 10013410 IUGZNNIIHGWIRA-UHFFFAOYSA-N 497.016 5.959 0 40 JKAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c(C)c1 10058807 VIAVFLHFNIEUCD-VWLOTQADSA-N 454.353 5.618 0 40 JKAB C[C@H](C(=O)c1ccc(Cl)cc1)[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 10059225 RCWLIGLKJBNXAH-KWMCUTETSA-N 455.941 5.747 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2C)cc1 10314760 IKXAZNKPMVAINL-UHFFFAOYSA-N 470.594 5.624 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)cc3C[C@H]2C)cc1 10326927 OGBPUPPMUZLAOW-OAQYLSRUSA-N 498.604 6.180 0 40 JKAB Fc1ccc(-n2c(SCc3ncc(-c4ccc(Cl)cc4)o3)nnc2-c2ccncc2)cc1 11023800 MOSDTJBHPMKWFG-UHFFFAOYSA-N 463.925 6.069 0 40 JKAB Cc1cc(Br)c(NC(=O)COc2ccc(C)c3c2C(=O)C[C@H]3C)c(Br)c1 11052629 MJLHRZCIYFLSIE-GFCCVEGCSA-N 481.184 5.536 0 40 JKAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)Nc2cc(S(C)(=O)=O)ccc2C)cc1 11749029 HKYJAGQDEJJJSJ-UHFFFAOYSA-N 480.561 5.266 0 40 JKAB O=C(c1cccs1)N(Cc1ccc(-c2cc(Cl)ccc2Cl)o1)[C@H]1CCS(=O)(=O)C1 12062968 IMFSHXOSVKLGFJ-AWEZNQCLSA-N 470.399 5.144 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1cccc(Cl)c1 12375518 DULSIHWLICSHCI-QHCPKHFHSA-N 455.366 5.473 0 40 JKAB CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccc(C(=O)OC)cc2)cc1 12411860 YVKPKYZPXJNSMC-VWLOTQADSA-N 453.498 5.012 0 40 JKAB Cc1cccc(CCN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccn2C)c1 12477907 RHTZFDLKAYKNLB-MHZLTWQESA-N 477.674 5.199 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)nn4c2C(=S)NC[C@@H]2CCCO2)CCCC3)cc1 12590647 FYGUCGYHHIAWER-QFIPXVFZSA-N 470.642 5.559 0 40 JKAB CCOC(=O)[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)C(C)C 12637092 ZIVKPFPGBKKBCV-OAQYLSRUSA-N 459.999 5.239 0 40 JKAB CCN(CC)CCCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nc2ccccc2c1=O 12779917 XNQWPFROAFRJJQ-UHFFFAOYSA-N 493.460 5.166 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)c(Cl)c1 12795480 VEVZYAHWTVEFEU-UHFFFAOYSA-N 484.069 5.313 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](CC3CCCCC3)N1C(SCc1cccc(F)c1)=N2 12951516 MGQGYQJWPAZWMT-NRFANRHFSA-N 481.593 5.705 0 40 JKAB Cc1c(C(=O)N[C@@H](CC(=O)OC(C)C)c2ccccc2Cl)c(Cn2cccn2)nc2ccccc12 12978527 CPIONGNWPSYEOW-QHCPKHFHSA-N 490.991 5.254 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)sc(C(C)=O)c1C 13086538 CUGMCHFGFXUOHU-UHFFFAOYSA-N 494.598 5.105 0 40 JKAB CCc1cc2c(=O)c(-c3nnc(-c4ccccc4)s3)c(C(F)(F)F)oc2cc1OC(C)=O 13115366 SIWGTVVKIUTYHB-UHFFFAOYSA-N 460.433 5.485 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499472 CVKWCOZUNIQKSY-NDEPHWFRSA-N 498.675 6.180 0 40 JKAB CCCCc1nc2cc(NC(=O)NCc3ccccc3)c(C)nc2n1Cc1ccc(C(F)(F)F)cc1 13512801 KDTGLHHYKOQTDC-UHFFFAOYSA-N 495.549 6.471 0 40 JKAB CCOc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@@H](c2ccccc2)C3)cc1 13575366 FNIAQPFHFLHFMH-JOCHJYFZSA-N 465.549 5.946 0 40 JKAB CCN(c1ccc2sc(C(=O)NCC(C)C)cc2c1)S(=O)(=O)c1ccc(Br)cc1 13584577 NGFYDIXEYVPDHY-UHFFFAOYSA-N 495.464 5.265 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13680336 VLZDSSDKQMFUPK-AWEZNQCLSA-N 475.825 5.136 0 40 JKAB O=c1oc2c3c(ccc2cc1-c1ccc(OC(F)(F)F)cc1)OCN(Cc1ccncc1)C3 13691291 QOWADHOPYDPCKO-UHFFFAOYSA-N 454.404 5.106 0 40 JKAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 14022306 VIKXXHMCDBRPMZ-XMMPIXPASA-N 452.576 5.209 0 40 JKAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 14122497 TVMCNBNOBAJBHD-UHFFFAOYSA-N 485.824 5.876 0 40 JKAB Cc1cc(C)cc(-c2cc(NC(=O)CSc3nnc(C)n3C3CC3)n(-c3ccccc3)n2)c1 14182763 CEDWQHWHZVBUGT-UHFFFAOYSA-N 458.591 5.122 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cccc(C(=O)O)c1 14270132 XLZLQKGIYKSVPA-FNORWQNLSA-N 461.326 5.478 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1 14273950 MPNRCRNGXIDWAC-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)ccc1NC(=O)c1ccco1 14274249 AFBSGASHOOVGDF-UHFFFAOYSA-N 485.565 5.546 0 40 JKAB CCCCCC(=O)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1 14277606 ZGDUSJUOEAQTCY-UHFFFAOYSA-N 482.241 7.007 0 40 JKAB Clc1ccccc1[C@@H](c1ccccc1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1 16477841 OVJVDTTXDNOGCZ-RUZDIDTESA-N 475.061 6.135 0 40 JKAB COc1cc(C)c(Br)cc1S(=O)(=O)Nc1cccc(-c2cn3cccc(C)c3n2)c1 16780407 XDJSEILZOUNPOM-UHFFFAOYSA-N 486.391 5.190 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(C(F)(F)F)c1)c1cccs1 17198476 QZIRWOVAGYIKHD-UHFFFAOYSA-N 450.467 5.255 0 40 JKAB Cc1cc(OCCO[C@H]2OCCO[C@H]2OCCOc2ccc(C(C)C)c(C)c2)ccc1C(C)C 18056534 MXJODWHZNDWEPC-HNRBIFIRSA-N 472.622 5.740 0 40 JKAB COc1ccc(CN(C(=O)CSc2nnc(COc3ccccc3)n2CCC(C)C)C2CC2)cc1 19317621 IMQAVGJZGGBTFP-UHFFFAOYSA-N 494.661 5.195 0 40 JKAB Fc1c(F)c(-n2nc(-c3ccccc3)cc2-c2ccccc2)c(F)c(F)c1CN1CCOCC1 19996092 JQUDMFCJSUGYKM-UHFFFAOYSA-N 467.466 5.595 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CCCc3ccccc32)cc1 20046890 AQCVBXXSOJKFQH-UHFFFAOYSA-N 451.035 5.956 0 40 JKAB Cc1n[nH]c(SCc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)n1 20293560 AIVFAXVOTROIKI-DHZHZOJOSA-N 485.396 6.624 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3)nc2c1 20342449 NUTRPQLVOKQMLK-QGZVFWFLSA-N 470.956 8.174 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 20488919 VJPZLFWKJRMGCA-QHCPKHFHSA-N 456.995 5.111 0 40 JKAB O=C(Nc1nccs1)c1cc2cc(Br)ccc2o/c1=N\c1ccccc1Cl 20616537 QPSBDHJONAKUSR-NKFKGCMQSA-N 460.740 5.790 0 40 JKAB COc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C(C)(C)C)cc4)n3)c2C)cc1Cl 20848715 JMPGCQNVWXEEDT-UHFFFAOYSA-N 482.997 5.306 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)CC1 21123988 RPJJEVKQOAEDQR-UHFFFAOYSA-N 468.812 5.594 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1cc(Br)ccc1Cl 21580325 IMORNGIBOJDWRQ-UHFFFAOYSA-N 456.727 5.907 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(CC)cccc2CC)cc1C 22268642 TVIVZFAZBRMWGJ-RUZDIDTESA-N 494.657 5.047 0 40 JKAB O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1c(F)c(F)c(F)c(F)c1F 22536795 UKTNIFGXYYAILJ-UHFFFAOYSA-N 454.807 6.565 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cc(Cl)ccc1Cl 22820281 UWRYNMFPDSUGQT-UHFFFAOYSA-N 499.467 5.442 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1c(-c2ccccc2)csc1C(=O)NCc1ccc(F)cc1 23125927 BWWGXRQNDMUTRE-UHFFFAOYSA-N 498.576 5.448 0 40 JKAB Cn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2cc(-c3ccccc3)sc2c1=O 23127073 PZYMBUHLJKDFPA-UHFFFAOYSA-N 450.520 5.143 0 40 JKAB Cc1ccccc1NC(=S)N[C@H](C)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182488 DICSQDSHNMSUBB-DVECYGJZSA-N 468.667 5.434 0 40 JKAB COc1ccccc1OCC(=O)NC[C@H](c1ccc(Br)cc1)c1c[nH]c2ccccc12 27742017 GHKUPCNCXOVBPH-HXUWFJFHSA-N 479.374 5.266 0 40 JKAB Cc1cc(C)c2oc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCCCC3)cc(=O)c2c1 28402784 GPEMMCPLJXLZSV-XMMPIXPASA-N 460.618 5.664 0 40 JKAB COc1ccc(C(C)=O)cc1COc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 28616734 ALFAQVKDZSKCSL-UHFFFAOYSA-N 495.626 5.042 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 30751720 NVPJWSJLZZLYDT-HXUWFJFHSA-N 466.603 5.302 0 40 JKAB O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)c1cccc(OCc2ccccc2)c1 32127658 OWEZHKRNIWEULF-UHFFFAOYSA-N 488.421 6.309 0 40 JKAB CCOc1ccc(N(Cc2cccs2)c2ncnc3c2cnn3-c2cc(C)cc(C)c2)cc1 32620494 IRBWEASHCGEUIB-UHFFFAOYSA-N 455.587 6.231 0 40 JKAB COc1ccc(-c2cc(C(=O)NCc3ccc(C)cc3)c3c(-c4ccc(C)cc4)n[nH]c3n2)cc1OC 33085624 LHTKZIQAVZFENO-UHFFFAOYSA-N 492.579 5.856 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccc2c(c1)OCCCO2 33087533 ISAFJPCYZAAJIL-UHFFFAOYSA-N 460.559 5.010 0 40 JKAB O=C(CCc1nc(CSc2nc(-c3ccc(Cl)cc3)cs2)no1)Nc1ccccc1 33270756 CVKDKVNZXDVADE-UHFFFAOYSA-N 456.980 5.710 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OC 34887670 WKJPHKHIQUDVKW-GEYIUBJWSA-N 488.993 5.509 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1 34887866 FFINAQPXSLEMHT-UHFFFAOYSA-N 464.930 5.249 0 40 JKAB Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 35288642 IIKYBDXKZZPKMF-UHFFFAOYSA-N 489.001 5.074 0 40 JKAB CC(C)c1ccc2c(c1)[C@@]1(CC(=O)Nc3c1sc(C(=O)O)c3-c1ccc(Cl)cc1)C(=O)N2C 36354793 RNWWSHFTMCQGNG-RUZDIDTESA-N 480.973 5.495 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4F)CC3)cc2)c1 39748325 GTLFSPZAUYDICH-UHFFFAOYSA-N 495.620 5.094 0 40 JKAB Cc1cccc(CN2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)c1 39767018 BSWOUNDYXBMREO-UHFFFAOYSA-N 467.657 5.141 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cc3cc(Cl)ccc3[nH]2)cs1 40051745 LIBWVGIRXPMSID-UHFFFAOYSA-N 455.923 5.328 0 40 JKAB O[C@H](COCCOc1ccc(F)cc1)CN1CCC(C(c2ccccc2)c2ccccc2)CC1 41690342 GOHWEGNDJHIWMJ-MHZLTWQESA-N 463.593 5.126 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1cc(Br)ccc1Cl 57279581 RIDGLGBUOYYRCB-UHFFFAOYSA-N 478.198 7.285 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)c(C)c1 57428506 HSQWVGQLSMFYSJ-UHFFFAOYSA-N 463.628 5.720 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)c1 57472678 XMUVARVAXLWUBK-UHFFFAOYSA-N 463.990 5.391 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1CCc1ccc(Cl)cc1)N1CCCc2ccccc21 67335210 WBIYAIQSNRVKEI-UHFFFAOYSA-N 496.057 5.426 0 40 JKAB C=C/C=C\N(C(=O)CC(C)(C)CC1=NS(=O)(=O)c2ccccc2N1)c1cccc2ccccc12 67349787 NKGJHFKJIZROGP-ZWSORDCHSA-N 473.598 5.892 0 40 JKAB CN(C)CCCN(C(=O)c1cccc(NC(=O)C2CC2)c1)C(c1ccccc1)c1ccccc1 69381079 MNGRFBDNBKDKIZ-UHFFFAOYSA-N 455.602 5.219 0 40 JKAB O=c1c2sccc2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccc2c(c1)OCO2 71327613 WODYNFVGBWNNQN-UHFFFAOYSA-N 476.501 5.546 0 40 JKAB O=C(NC[C@H]1CCCO1)[C@H](Sc1ncc(-c2ccccc2)n1-c1ccccc1)c1ccccc1 80338776 LBWGKURCGJVFJO-AOYPEHQESA-N 469.610 5.668 0 40 JKAB O=C(O)C/C(=C/c1cc(Br)c(O)c(Br)c1)c1nc2ccccc2s1 95950282 IWZWPIWHPZFXFR-YHYXMXQVSA-N 469.154 5.542 0 40 JKAB Brc1ccc(C2=C[C@H](c3ccc(OCc4ccccc4)cc3)n3nnnc3N2)cc1 101070142 XMGXGBONPDKMTK-JOCHJYFZSA-N 460.335 5.071 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccc(F)c(Cl)c1 101189124 FBUPGYQAIFZYHK-UHFFFAOYSA-N 452.942 5.381 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1cccc(Cl)c1 102707292 MJOIKRDLSPNTGC-DSITVLBTSA-N 454.913 5.544 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H]([C@@]4(CC)CCC(CC)=CO4)[C@H]3C2=O)cc1 102724780 QJZAAVNLNNRBFQ-QPPCPWFDSA-N 490.600 5.407 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)cc1 102727527 IEDYHFDKIHVILF-KKUQBAQOSA-N 456.542 5.307 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)S(C)(=O)=O)cc1C 114031161 KFEXAXYKXPWZSR-UHFFFAOYSA-N 492.519 5.421 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1c(F)cc(F)cc1F)[C@H]1C=C[C@H]2C1=C(c1ccc(F)cc1)c1ccc(F)cc1 169537191 BRZVXHAFVVBIFJ-CWGXUGAXSA-N 493.431 5.806 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 214046214 JJAPPZPZUPANHS-OEAKJJBVSA-N 465.958 6.164 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 222491148 YPLMCHSBZUETGH-CYFREDJKSA-N 491.097 5.943 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 222500870 GPZRDNLXOWAAED-JTSKRJEESA-N 463.043 5.163 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 222505677 DXRMSTSTOGQTRD-GAJHUEQPSA-N 495.060 5.443 0 40 JKAB COC(=O)c1cn(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c2ccccc12 222595062 OHAYQTOFIKTFLV-UHFFFAOYSA-N 496.972 5.187 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 222723952 SUZRCKGHSVPUSP-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NC(C)C)cc1 222740841 VVDWGRJBAXLQMM-JOCHJYFZSA-N 465.421 5.267 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 223221659 ZQVJMSFGLTUGJM-QHCPKHFHSA-N 452.639 5.393 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 223392911 FGCMFSWJLZDVPU-NRFANRHFSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1 223460878 RZAMCRDUOLOPQT-ABYGYWHVSA-N 486.656 5.545 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C(=O)NCCc2ccccc2)c2ccccc2)cc1 223559757 LINNOFRUUHLASK-WJOKGBTCSA-N 492.619 5.367 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C(=O)NCC(C)C)c2ccccc2)cc1 223566861 VZUOIXNUMUZLCD-MHZLTWQESA-N 479.020 5.433 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 223711400 RPJPJMPSPJRHKG-HFZDXXHNSA-N 478.633 5.473 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1 223790857 LILFPLUGWKVMRF-UIOOFZCWSA-N 454.599 5.757 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1COc1ccccc1C(C)(C)C 224170706 QSGJQVZJYPLXAB-UHFFFAOYSA-N 457.492 6.843 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1cc(C)cc(C)c1C 224281660 BPJYYERCIZYNSG-UHFFFAOYSA-N 493.047 6.124 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 224417105 IHOXDIUBNWYYOK-NRFANRHFSA-N 498.410 5.050 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 224440040 UPRXJHQWULBOHB-HSZRJFAPSA-N 491.459 5.855 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)c1 224546333 DNURUGKQIQIHSJ-ZEQRLZLVSA-N 471.538 5.226 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 224567890 LFLZEHLXNTXLCY-XMMPIXPASA-N 489.081 5.448 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 224610528 QMXINWIAXLFLPQ-IBGZPJMESA-N 471.022 5.284 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224738511 YHDXUMNZRWCLCJ-AREMUKBSSA-N 495.088 5.738 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Oc4ccccc4)cc3)o2)c1 224901232 SKSZKKLFQLDZFP-UHFFFAOYSA-N 462.505 7.062 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2ccc(Cl)cc2)cc1 224902293 XWCULMWZWPSXKU-UHFFFAOYSA-N 484.021 5.083 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 225005979 BWBAAOOIKCTOEL-RUZDIDTESA-N 468.663 5.185 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)C 225114407 HRTPSIHIWZIPRV-SANMLTNESA-N 497.466 6.009 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225170054 ZYTJUUMQOWOOMC-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1Cl 225175186 LRFQNUNELAKQCR-MRXNPFEDSA-N 465.396 5.541 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 225187961 KOSBYQZRRCMMSA-HSZRJFAPSA-N 479.423 5.931 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)cc1NC(C)=O 225324775 VIKFYGWJJVMOQO-KAYWLYCHSA-N 497.624 5.325 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2)o1 225557478 DPCPXHYKTVVVOT-WUFINQPMSA-N 496.636 5.905 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 225643918 OHBCGBOGFZDLSM-VGOFRKELSA-N 465.034 5.434 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225972441 NDBATJDIOIFUIO-ROUUACIJSA-N 491.627 5.776 0 40 JKAB O=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1c2ccccc2Sc2ccc(Cl)cc21 226363231 JOVFYQNYIQNZBH-UHFFFAOYSA-N 472.780 8.350 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3Cl)cc2)cc1C(=O)O 226858700 LLKDYKVXAUVVCL-UHFFFAOYSA-N 452.315 5.593 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@@H](Cc4cccc5ccncc45)CC3)CCOCC2)cc1 257237483 HGRDQYZMRLKEPP-JOCHJYFZSA-N 458.602 5.163 0 40 JKAB Cc1oc2c(c1C(=O)N1CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCCCC3)C1)CCCC2 257282170 OSRBOUIBLFAGGH-RDPSFJRHSA-N 499.051 5.433 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)ccc21 408591580 JQHFVVPAJJSHHX-GOSISDBHSA-N 496.032 5.507 0 40 JKAB COc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCc1ccccc1F 408606299 IFDAUHXYMWRIJP-UHFFFAOYSA-N 460.299 5.486 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)sc2c1CCC2 408630257 QRUWGHCSIOWLFX-UHFFFAOYSA-N 498.626 5.002 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccc(OCc3ccccc3)c2)C(=O)O)o1 408633603 OCQWOGZUDYVKEP-XKZIYDEJSA-N 494.956 6.195 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2ccccc2C(=O)O)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 408635339 ZNWSUAQURIWAIB-WQRHYEAKSA-N 468.874 5.566 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3ccc(Br)cc3F)sc2n1 408637265 ZDOCAOLNTJKXLG-UHFFFAOYSA-N 481.416 5.557 0 40 JKAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4cc(C)ccc4C(C)C)cc3)CC2=O)cc1 408639237 FHTCPQQGGJLGAQ-HXUWFJFHSA-N 458.558 5.911 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(NC(=O)c4ccccc4)cc3)C(=O)[C@@H]2C1 408685792 RMYPDHVTYFSSFY-LADGPHEKSA-N 479.536 5.037 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2ccc(Br)cc2)c(C)c1 408694057 HTBVHKGSUMTVKQ-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cc(C)ccc3C)nn2-c2ccc(Cl)c(Cl)c2)cc1 408696455 ACFWIUVULKMTCP-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1cccc(C)c1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1 408697473 JPYTXCWPGHMBHH-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408704254 LIMSPJNRWOZGCY-RUZDIDTESA-N 450.991 5.929 0 40 JKAB O=C1N[C](Nc2ccccc2F)S/C1=C\c1ccc(OCc2ccccc2)c(Br)c1 408802915 JDUDFBMXIQELEL-UHFFFAOYSA-N 484.370 5.930 0 40 JKAB O=C1/C(=C\c2ccncc2)N=C(c2sc3ccccc3c2Cl)N1c1ccc(Br)cc1 408846176 XSJLWWYZLBVGHJ-QGOAFFKASA-N 494.801 6.547 0 40 JKAB COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)c2ccccc12 408868810 OYHNUOBWVAWXMD-JAIQZWGSSA-N 486.471 5.542 0 40 JKAB O=C(CSCc1ccccc1Br)NCCSCc1ccc(Cl)cc1Cl 408923211 AQLJADDPGKNNRE-UHFFFAOYSA-N 479.292 6.039 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc3ccccc23)N[C@@H]1c1cccc(Cl)c1Cl 408993716 XFAKHLLKIPUARN-HSZRJFAPSA-N 485.436 6.917 0 40 JKAB COc1cc([C@@H]2NC(SCc3cccc(F)c3)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408994324 YLTLCLHTVMKCTL-VWLOTQADSA-N 475.589 5.989 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3F)n(-c3ccccc3)c(=O)c2c1C 409120487 WGPQOYXLVUWTQX-UHFFFAOYSA-N 467.591 5.578 0 40 JKAB CCc1ccc(NCc2cc(Br)cc(Br)c2OCc2cccc(F)c2)cc1 409121714 VRSBXNMZMFPPEO-UHFFFAOYSA-N 493.214 7.104 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 409124825 CUBXALZZLBLMLL-UHFFFAOYSA-N 491.440 5.952 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1cccc2ccccc12 409140953 HGMOJOCWIYAJAO-RGVLZGJSSA-N 483.929 5.202 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(C)c(C)c2)nc1-c1ccc(Br)cc1 409194804 MQBXKRUXMPIFRZ-UHFFFAOYSA-N 485.447 6.744 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O 409202609 SATGJSZBCRXYFH-YXHQGMJNSA-N 453.438 5.343 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1c1cccc(Cl)c1 409216914 MIQCRDOZVFNKHM-MFKUBSTISA-N 471.965 7.313 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 409241855 SJYWKZPWZFDCMU-UDWIEESQSA-N 469.324 5.678 0 40 JKAB CCCCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 409269861 AIDOQRXNYUGLRD-UHFFFAOYSA-N 450.604 5.311 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367275 PKAXDJSHMDQIJS-UHFFFAOYSA-N 464.631 5.367 0 40 JKAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C1=O 409372376 DKAOVBMUAYWZPH-LPYMAVHISA-N 460.555 5.449 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc2Cl)cc1C 409380252 ALJNXWPDOSZMSJ-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 409412590 YCLFGQBOGULGFG-UHFFFAOYSA-N 450.604 6.008 0 40 JKAB COc1ccc(-c2ccc(C(=O)O)c(COc3ccc(C)cc3C)n2)c(OCc2ccccc2)c1 585265957 VIDUXJYQLPNHBZ-UHFFFAOYSA-N 469.537 6.230 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CC[C@](C)(Cc2ccc(CC(C)C)cc2)O3)cc1 585266905 BFJJMEJZIBVWPC-JGCGQSQUSA-N 499.651 6.247 0 40 JKAB CCCN1CCCCN(C(=O)c2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643561842 BVPUIDMAFLEKDR-NOZRDPDXSA-N 469.025 5.818 0 40 JKAB CC(C)c1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCc1ccccc1)CCOCCO2 643564885 LQVJVGROVFIZMQ-UHFFFAOYSA-N 457.614 5.771 0 40 JKAB Cc1cccc2c1N(C(=O)C1CCCCC1)CCCN(C(C)C)CCN(C(=O)c1ccccn1)C2 643569172 YTIADJIABPMXSQ-UHFFFAOYSA-N 476.665 5.060 0 40 JKAB O=C1N(Cc2cccc(F)c2)[C@@H](c2ccccc2)[C@H](O)C[C@]12CCCN(Cc1cc3ccccc3o1)C2 2037873586 YORQWBKHNMRDIR-QKMMQOFESA-N 498.598 5.689 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nnc2-c2ccccc2)cc1 663948 SDVJNFHUVPQYGP-UHFFFAOYSA-N 460.559 5.072 0 40 JKAB O=C(N[C@H](CCc1ccccc1)c1ccc2c(c1)OCCO2)c1ccc(I)cc1 668008 YQVKYUIVNASNTN-OAQYLSRUSA-N 499.348 5.166 0 40 JKAB COc1ccc([C@@H]2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(OC)cc2OC)cc1 720885 OBWGLTULERAZJE-VWLOTQADSA-N 470.529 5.099 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 832522 SIVUJNRPZLWTEJ-UHFFFAOYSA-N 464.978 5.539 0 40 JKAB O=C(NCc1ccccc1)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 845337 JOBMPKSWVNTIOG-UHFFFAOYSA-N 465.262 5.652 0 40 JKAB COc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 884775 GAUQTFUDHJSWNE-UHFFFAOYSA-N 465.600 5.006 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3C)n2Cc2ccccc2)cc1 916307 CKHZNXNIZSQJHR-UHFFFAOYSA-N 486.597 5.147 0 40 JKAB CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C)(C)SC3 1282619 ZGJXTGCOWLNMEG-UHFFFAOYSA-N 487.716 5.284 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(C)c2C)o1 1333655 WUNGCBCWJLWJPG-VWLOTQADSA-N 450.604 5.642 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1 1837803 LAJFVIIMUDAJPD-RMKNXTFCSA-N 467.352 7.079 0 40 JKAB CCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3cccc(C)c3n2)cc1 2079338 GATKTCHBISMWLD-UHFFFAOYSA-N 471.984 7.246 0 40 JKAB CCCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 2084484 VAPUQFNYDXFNNC-UHFFFAOYSA-N 475.696 5.361 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(C)c(C)c4)cc3)cc2)cc1C 2098016 QDXADHQFJCSPKD-UHFFFAOYSA-N 462.593 7.016 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(c2c(C)cccc2C(C)C)CO4)cc1 2117093 VHNQAWVZCIMMRP-UHFFFAOYSA-N 455.554 6.565 0 40 JKAB biogenic O=C(NCc1ccc(Cl)cc1Cl)c1cc2c([nH]c3ccccc32)c(CCc2ccccc2)n1 2117279 TWPIWAOQFSLSKX-UHFFFAOYSA-N 474.391 6.738 0 40 JKAB biogenic CCCCCSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 2181966 MBKRNUVWPCGHKF-OAQYLSRUSA-N 466.691 6.691 0 40 JKAB Cc1cccc(CSc2nc3c(c(=O)n2Cc2ccco2)C2(CCCCC2)Cc2ccccc2-3)c1 2214277 NCEXLGCGPBCYMX-UHFFFAOYSA-N 482.649 6.910 0 40 JKAB O=S(=O)(N[C@H]1CCCC[C@H]1Sc1nnc(Nc2ccccc2)s1)c1ccc(Cl)cc1 2238663 AOHIYKILDBXRAB-ZWKOTPCHSA-N 481.068 5.317 0 40 JKAB CSc1nc2n(n1)[C@@H](c1cccs1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccc(C)cc1 2256231 JDSCHKTVGJTMOA-VXKWHMMOSA-N 479.030 6.583 0 40 JKAB COc1ccccc1-n1c(SCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2296094 SYYLXGUDPZHKMU-UHFFFAOYSA-N 494.660 6.958 0 40 JKAB biogenic Cc1sc2nc(SCc3ccc(Cl)cc3)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C 2327734 SSIBFFYWDPSVKI-UHFFFAOYSA-N 481.857 7.317 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1 2329719 SVQGMDHDHYNVLM-UHFFFAOYSA-N 479.414 5.609 0 40 JKAB Cc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 2350861 VBNPWBDKRHLPSI-HSZRJFAPSA-N 452.535 6.078 0 40 JKAB COc1cc2c(cc1NC(=O)CSc1nnc(-c3cccs3)n1C)oc1ccccc12 2381573 PRANHFDJJCEQIA-UHFFFAOYSA-N 450.545 5.182 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)n3nc(NC(=O)COc4ccccc4)nc3N2)cc1 2405382 YWIIADZNDHJNCF-GOTSBHOMSA-N 489.963 5.104 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)c1 2409598 QEKDQEMRPRYHLV-FQEVSTJZSA-N 466.946 5.750 0 40 JKAB COc1cc(C(=O)Nc2c(-c3ccc(Cl)cc3)c(=O)c3ccccc3n2C)cc(OC)c1OC 2440027 CLJNQNSIOITMEJ-UHFFFAOYSA-N 478.932 5.137 0 40 JKAB Cc1sc2ncn(Cc3nnc(-c4ccccc4Br)o3)c(=O)c2c1-c1ccccc1 2629131 UZUNJUKUCJZBJE-UHFFFAOYSA-N 479.359 5.294 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4C)n2)Cc2ccccc2O3)cc1 2699087 HXWBPPTUWBBVSB-UHFFFAOYSA-N 453.567 6.188 0 40 JKAB C[C@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1 3132984 RFXTYHAOPICHOT-HNNXBMFYSA-N 492.419 6.306 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)c1ccccc1 3224077 SUEPDIPSFQCSTM-MUUNZHRXSA-N 480.564 6.049 0 40 JKAB CCc1cc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2cc1OCC(=O)N(CC)c1ccccc1 3227523 LTNBJLJNLOPOAO-UHFFFAOYSA-N 495.497 6.473 0 40 JKAB O=S(=O)(c1ccccc1)N(Cc1ccccc1)C[C@@H](O)COC(c1ccccc1)c1ccccc1 3230962 DEJGVBMWJMHJRU-HHHXNRCGSA-N 487.621 5.045 0 40 JKAB O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)c1ccc(F)c(F)c1 3293773 LWGBDGVSKZBJSK-UHFFFAOYSA-N 480.517 5.960 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)cc1 3301464 LVPUDNBCNAHESO-UHFFFAOYSA-N 471.509 5.500 0 40 JKAB CCN1C(=S)N[C@H](c2ccc(Cl)cc2Cl)C(C(=O)Nc2ccccc2C(F)(F)F)=C1C 3343965 GRCROCFCYTUIHY-GOSISDBHSA-N 488.362 6.176 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)C(=O)NCc1ccccc1 3349804 AMRSJGBPPZFLCL-INIZCTEOSA-N 466.969 5.524 0 40 JKAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1nnc(SCc2ccccc2)s1 3369739 BUVHIHTXEUSSFB-UHFFFAOYSA-N 461.568 5.079 0 40 JKAB CSc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)cc2s1 3390789 RQSXZVYUOAWRRN-UHFFFAOYSA-N 481.624 5.022 0 40 JKAB CC(C)CCN(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1 3426971 RTNDYXZELVMPFU-UHFFFAOYSA-N 462.921 5.034 0 40 JKAB O=C(CCCSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)c1ccccc1 3444396 JUBZUQQTLOITKA-UHFFFAOYSA-N 457.555 5.477 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 3446529 JRIBKOBLKTVQPL-JPYJTQIMSA-N 455.583 5.060 0 40 JKAB O=C1CS[C@@H](c2cccc(Oc3cccc(C(F)(F)F)c3)c2)N1CCN1CCCCC1 3990516 OXERQIDIBZFTGR-QFIPXVFZSA-N 450.526 5.558 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)N2CCS[C@@H]2c2cccc(OCc3ccccc3)c2)cc1 8439639 ZVIZTPZYTZRAPS-RUZDIDTESA-N 467.656 5.999 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3sc(C)c(C)c3c2=O)cc1 8446119 FJGPPKWMLNVLAK-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB CC(C)c1ccc(Cc2cnc(NC(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)s2)cc1 8612631 UPCNQGXWKPQGFC-AREMUKBSSA-N 482.605 6.564 0 40 JKAB aggregator CN1CCc2nc3sc(-c4nnc(S)o4)c(-n4cccc4)c3c(-c3cccs3)c2C1 8706721 DKXOAUKDTFJCET-UHFFFAOYSA-N 451.602 5.142 0 40 JKAB CCCc1n[nH]c(S[C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)n1 8718752 YKBILWMYNYMHQK-KRWDZBQOSA-N 454.905 5.902 0 40 JKAB CCN(C(=O)c1ccc(NC(=O)COc2ccccc2OC)cc1)c1cccc2ccccc12 8722829 ZVQDWNYDANSPMO-UHFFFAOYSA-N 454.526 5.533 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)c3)oc2c1 8831935 ZQTBASZDCPYRAL-UHFFFAOYSA-N 463.320 7.622 0 40 JKAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1Cl 8836414 JHVWIVFYNJSIJD-UHFFFAOYSA-N 454.939 5.145 0 40 JKAB CCOc1cc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2Cc2ccco2)ccc1O 8845382 IPXJVMJEWAABRQ-XMMPIXPASA-N 479.920 5.187 0 40 JKAB Cn1c(Sc2ccc(Br)cc2)c(C(=O)Nc2ccc(Cl)cc2)c2ccccc21 8857351 OSRCREMGDPQOMB-UHFFFAOYSA-N 471.807 6.998 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1 8896547 YMTNQJBFGNERGD-INIZCTEOSA-N 487.691 5.304 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccc(C)cc4)cc2)N3)C1 8920917 PHPKEEGJWMIBIH-NLFFAJNJSA-N 488.653 7.246 0 40 JKAB Cc1[nH]c2ccccc2c1[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Br)cc21 8923765 VQKGSYWJBUPJHN-DEOSSOPVSA-N 481.777 5.675 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc1 9142419 CWHZYZCDBCNMBB-UHFFFAOYSA-N 452.004 6.306 0 40 JKAB C[C@@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1 9221173 UCOIBLSBSMDDLG-QGZVFWFLSA-N 476.627 5.314 0 40 JKAB CCCC[C@@]1(C2CCCCC2)Cc2ccccc2-c2nc(SCC(=O)OCC)[nH]c(=O)c21 9233585 UAVSANLCRASSTQ-SANMLTNESA-N 454.636 5.657 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCCOc4ccccc4)cc3)C2=O)c1 9234059 NVDKWDVWVQMABK-JJIBRWJFSA-N 488.565 5.128 0 40 JKAB Cc1cccc(CSCCNC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)c1 9250461 VNBWMIGWHSVGFP-UHFFFAOYSA-N 494.682 5.344 0 40 JKAB COCc1c(C(=O)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)oc2ccccc12 9255365 XKWIMWXVFWUHLU-UHFFFAOYSA-N 473.348 5.726 0 40 JKAB O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(F)c(C(F)(F)F)c1 9278486 NITYLDDYNSIDTG-UHFFFAOYSA-N 453.442 5.317 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(Cl)cc3)oc3ccc(Cl)cc3c2=O)cc1OC 9327705 QKIMURTZDVYOOQ-UHFFFAOYSA-N 470.308 6.036 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3sc4c(c3c2=O)CCCC4)cc1 9334736 BJILSSXOWOOMTK-UHFFFAOYSA-N 497.592 5.643 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCC)cc1OC 9409277 ISMMLVYKXFGRKJ-HHHXNRCGSA-N 477.605 6.095 0 40 JKAB COc1cc2c(cc1NC(=O)c1c(C)nn(Cc3ccccc3Cl)c1C)oc1ccccc12 9442621 DXJWVALZACZHNA-UHFFFAOYSA-N 459.933 6.362 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3cc(Cl)ccc3F)cccc2c1=O 9459301 GDWVAPHJXKMOON-UHFFFAOYSA-N 465.864 5.356 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2 9459600 SOMIFAZNQNIGQY-UHFFFAOYSA-N 463.603 5.351 0 40 JKAB Brc1ccc2o/c(=N\c3ccccn3)c(-c3nc(-c4ccccc4)cs3)cc2c1 9554167 QITANJIDJYPBSR-QYQHSDTDSA-N 460.356 6.613 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)s1)NCc1ccccc1Cl 9600034 XYEOJNNMJNAJGD-UHFFFAOYSA-N 495.029 5.519 0 40 JKAB O=C(CSc1nnc(-c2cccc(Br)c2)o1)c1ccc(Br)s1 9608299 QTUDWQKCCHDGCN-UHFFFAOYSA-N 460.172 5.298 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccncc1)Nc1ccc(Oc2ccccc2)cc1 9613063 BIDUICOPCJEXTE-UHFFFAOYSA-N 494.576 5.363 0 40 JKAB O=C(Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccc(Br)cc12)c1ccc(F)cc1 9659841 VBSRMDLJSZPCTE-UHFFFAOYSA-N 472.697 6.471 0 40 JKAB biogenic Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCC(C)CC2)ccc1Br 9673273 IKZFFIKFEBUKJV-NZBFNNPHSA-N 457.412 5.250 0 40 JKAB CCCCn1c(SCC(=O)NCc2ccccc2Cl)nc2c(oc3ccccc32)c1=O 9749613 PWCCNNIZVIAEPV-UHFFFAOYSA-N 455.967 5.005 0 40 JKAB c1ccc(-c2ccc(-c3nc(-c4c[nH]c5ccccc45)[nH]c3-c3ccc(-c4ccccc4)cc3)cc2)cc1 9761240 COMWEQLXRCMGOZ-UHFFFAOYSA-N 487.606 9.226 0 40 JKAB O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1ncc(C(F)(F)F)cc1Cl 9958560 HRNDKLQQXFCDKQ-MDWZMJQESA-N 472.897 5.599 0 40 JKAB CC(C)CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)c3cccc(Cl)c3)nnc12 10058373 OKPJTSYYWQWJFK-HNNXBMFYSA-N 454.983 5.107 0 40 JKAB COc1cccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)c1 10324023 ZNCIBVPEMJGQPD-UHFFFAOYSA-N 479.385 5.221 0 40 JKAB Clc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nnc(-c3ccccc3Cl)o2)cc1 11023479 QTBDAFVXLGSENK-UHFFFAOYSA-N 494.407 6.507 0 40 JKAB CCCCCOc1ccc([C@@H]2Oc3ccc(OC)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 12124351 RSTGAMUYUHYWCN-PXJZQJOASA-N 472.585 6.515 0 40 JKAB Clc1cc(Cl)c2c(c1)[C@@H]1OC(c3ccccc3)(c3ccccc3)c3ccccc3N1CO2 12376048 JHYPSRUFDWBDKC-SANMLTNESA-N 460.360 7.171 0 40 JKAB COc1ccc(CCNC(=O)Cc2cnc(-c3c(Cl)cccc3Cl)s2)cc1OC 12407940 GQQTYLOBHCKZSZ-UHFFFAOYSA-N 451.375 5.036 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)Cc2c[nH]c3ccccc23)cc1 12474853 OMBMVEGLPPTBMO-SSEXGKCCSA-N 494.639 5.633 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc(OCC)c1OCC 12532187 KZKRLFGIXFTNHF-UHFFFAOYSA-N 451.548 5.511 0 40 JKAB Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)c(C)c1C 12548395 IIGJWYAQNKGPJM-UHFFFAOYSA-N 454.514 5.397 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)c2c[nH]c3ccccc23)nc2ccccc2c1=O 12682898 XUXCZJCAATWKLL-UHFFFAOYSA-N 459.958 5.804 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CC=C(c2ccccc2)CC1 12749421 WKMSOCJUNSLVDL-UHFFFAOYSA-N 455.587 5.169 0 40 JKAB CCn1c(SCc2cc(F)cc3c2O[C@@H](c2ccsc2)OC3)nnc1-c1ccccc1OC 12766606 FFLPQPZYYUXVCI-QHCPKHFHSA-N 483.590 6.074 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1 12834084 XJJZBWOYSGWIGD-UHFFFAOYSA-N 479.967 6.326 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2scc(-c3ccc(C)c(C)c3)c2c(=O)[nH]1 12986830 KRYCHCNEFDOCFL-UHFFFAOYSA-N 465.600 5.316 0 40 JKAB C[C@H]1CCCN(C(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C(C)(C)C)C4)C1 13065329 BGUOSZZVBHJMHD-RDJZCZTQSA-N 457.709 6.070 0 40 JKAB Cc1cc2nc(-c3ccc(SCC(=O)N4c5ccccc5CCc5ccccc54)nc3)[nH]c2cc1C 13086542 HIYOOEGJIDKOAE-UHFFFAOYSA-N 490.632 6.797 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)NCC1CCCCC1 13118069 WGLBVHPFBKSSTR-SFHVURJKSA-N 468.598 5.163 0 40 JKAB CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 13298297 PBWOIPCULUXTNY-VBPHRCTNSA-N 456.755 8.596 0 40 JKAB CCc1nn2c(=O)cc(CSc3ccccc3NC(=O)C34CC5CC(CC(C5)C3)C4)nc2s1 13370307 MYSZRFMOBUPUBZ-UHFFFAOYSA-N 480.659 5.161 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)C1=Cc2ccccc2OC1 13503371 IBZSUQVESAWZRJ-LJAQVGFWSA-N 498.598 5.821 0 40 JKAB O=C(Nc1ccccc1Br)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1ccccc1Br 13562389 ATTZHFWNMFSHMT-ATNYCFDYSA-N 490.195 5.227 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2)cc1C 13566766 SMSRCJKAHMDGJK-UHFFFAOYSA-N 490.535 5.726 0 40 JKAB CCCCc1c(O)nc(SCC(=O)Nc2nc3ccccc3s2)n(-c2ccc(C)c(C)c2)c1=O 13571372 MOCWJCIIBVARJL-UHFFFAOYSA-N 494.642 5.238 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 13628120 DNNXWCVLCBPCMY-UHFFFAOYSA-N 450.966 6.216 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)c(Br)c1 13683875 PKXGBIMQMIVUSU-UHFFFAOYSA-N 473.411 5.653 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 13814202 DXYSLCLFTXGKBW-SODVOOIJSA-N 485.005 5.359 0 40 JKAB COc1cc2c(cc1NC(=O)Nc1cc3oc4ccccc4c3cc1OC)oc1ccccc12 13895988 ZJUMCANKIMUNDM-UHFFFAOYSA-N 452.466 7.147 0 40 JKAB COc1cc(/C=C2\SC(=S)N=C2O)ccc1OCCOc1ccc(Cl)cc1Cl 13940984 UZLDZNGOQVQYGS-MFOYZWKCSA-N 456.372 5.789 0 40 JKAB COc1cc(C(=O)N[C@H]2CCSc3c(F)cccc32)cc(OC)c1OCc1ccccc1 14196475 HJSAJSXSKKVXSJ-FQEVSTJZSA-N 453.535 5.389 0 40 JKAB CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 14269774 XXTUPMYBOPUCOW-FMIVXFBMSA-N 461.370 6.179 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3n2)cc1 14272738 MWFZRDAAURJGQH-UHFFFAOYSA-N 450.926 5.187 0 40 JKAB C[C@H](Sc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)C(=O)Nc1cccc2ccccc12 15277717 ZBYUEPJEAKOPAP-KRWDZBQOSA-N 497.645 6.597 0 40 JKAB O=C(Cn1nc(-c2ccc(Br)cc2)n(-c2ccccc2)c1=S)c1ccccc1 16769226 ZHWRKEAXMBAXOS-UHFFFAOYSA-N 450.361 5.716 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)c1ccc(Cl)c(Cl)c1 16805964 IYAYPOHHESNFRH-UHFFFAOYSA-N 464.157 6.237 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(Cl)c3)no2)cc1 16846934 JHVMGGXAOKZVKZ-UHFFFAOYSA-N 475.979 5.342 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[nH]1 17135771 ZJIWNVNJCCKMRW-UHFFFAOYSA-N 489.047 5.506 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1cccc2ccccc12 18276884 QNKUXVVUUMNEGN-UHFFFAOYSA-N 468.578 6.271 0 40 JKAB O=C(NC(NCCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1 19848224 FPTMJNUXEZOYFM-UHFFFAOYSA-N 482.896 6.087 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)N=C1c1ccc(Cl)cc1 20578238 UNKDHESCBCOYNL-UHFFFAOYSA-N 455.027 5.935 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)c(Cl)c1 21124626 UULQTLHKEKDTOI-UHFFFAOYSA-N 480.008 5.449 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c(Cl)c1 21801039 PJWHODXMBLXVJZ-UHFFFAOYSA-N 482.997 5.370 0 40 JKAB COc1ccccc1-n1c(C)c(C)c2c1ncn1nc(CSc3nc4ccccc4o3)nc21 21801248 VPVJYINFMIJXAZ-UHFFFAOYSA-N 456.531 5.127 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 22274236 IKPNQKSVBNWDEN-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](CC)c1ccc(C)cc1)S(=O)(=O)c1ccccc1 22428240 XORUICWYHMSNAR-DEOSSOPVSA-N 450.604 5.020 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1 22715756 FTMZTNXVSCWUAH-INIZCTEOSA-N 479.374 6.788 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)OCc1ccc(-c2cccc(Cl)c2Cl)o1 22739109 NUBXDBIZLMSGPJ-BJMVGYQFSA-N 482.157 6.781 0 40 JKAB Cc1cc(-c2nc3c4c(ncn3n2)OC2=C(CCC/C2=C\c2ccccc2)[C@H]4c2ccccc2)n(C)n1 22744323 IUKFZTGAEXLMPS-CUPKDKKMSA-N 486.579 5.879 0 40 JKAB O=C(CSc1nc(-c2ccccc2)n(-c2nc3ccccc3s2)n1)N1N=CC[C@H]1c1ccccc1 22756690 XDVLNCTZVVLBOG-NRFANRHFSA-N 496.621 5.596 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2nnc(Nc3ccc(C)c(C)c3)s2)c2ccccc2)c1 25391172 AYDQATXRMIINAS-JOCHJYFZSA-N 476.627 6.379 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 30754617 XJJBGBKVXHWZJD-UHFFFAOYSA-N 499.416 5.805 0 40 JKAB O=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1cccc2c(Br)cccc12 32127485 DFBRKCHDVHTVMH-UHFFFAOYSA-N 493.360 7.816 0 40 JKAB O=C(Nc1ccc(-c2nc(-c3ccccc3)no2)cc1)c1cc(-c2ccc3c(c2)OCCO3)on1 32593900 FTAPPVIOVBLRLA-UHFFFAOYSA-N 466.453 5.082 0 40 JKAB COc1ccc(/C=C2\SC(=O)N\C2=[N+]2/N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)cc1 32594729 RYICRLLKYBWYPP-GENIAPEFSA-O 470.574 5.461 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1 32738700 GDBMBXXQDNLEBY-UHFFFAOYSA-N 495.402 5.001 0 40 JKAB Cc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2CC(=O)Nc2cccc(Br)c2)cc1 32957740 QILNOFZBBUEPGH-KRWDZBQOSA-N 491.389 5.237 0 40 JKAB Cc1ccc2nc(CSc3ccccc3NC(=O)Nc3ccc(F)c(Cl)c3)cc(=O)n2c1 33026483 KBQDIFWRZUDZDX-UHFFFAOYSA-N 468.941 5.732 0 40 JKAB OCCCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1cccc2ccccc12 33857017 CYXCRHKQNAUDEV-BZZOAKBMSA-N 453.405 6.137 0 40 JKAB CCCCc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 34705882 AJOOCMKPEOPVRU-UHFFFAOYSA-N 493.069 5.653 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=O)c3sc4ccccc4c3Cl)cccc2c1Cl 57313908 PFQYNYVLEARSOV-UHFFFAOYSA-N 477.438 7.203 0 40 JKAB c1nc(N2CCN(Cc3csc(-c4ccsc4)n3)CC2)c2c3c(sc2n1)CCCC3 57315407 YMCQEJPRNVMMFR-UHFFFAOYSA-N 453.662 5.077 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nc3ccsc3c2=O)c1 57487422 CQRUEMUODXDBLC-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12 59433389 UWPLAYRXNGLOPT-ZQFKLAOWSA-N 481.901 6.320 0 40 JKAB O=C(CN1CCCC[C@@H]1c1nc(-c2ccccc2)no1)N1N=C(c2cccs2)C[C@H]1c1ccco1 62613468 CFOCZRPOFOJOPI-RTWAWAEBSA-N 487.585 5.296 0 40 JKAB CCCC[C@@H](Sc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1)C(N)=O 62625840 ZDQZMUFOVINLKS-LJQANCHMSA-N 483.688 5.365 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3c(oc4ccccc43)c2=O)c1 67240006 SKOICTYTUGKELD-UHFFFAOYSA-N 499.592 5.547 0 40 JKAB COc1ccc(Br)cc1[C@H]1CCCN1C(=O)C1CCN(c2nc3ccccc3o2)CC1 72280653 ZWQSZQUBIOOBFO-HXUWFJFHSA-N 484.394 5.179 0 40 JKAB CCCOc1cccc(C(=O)N[C@@H](CCOC(=O)c2cccc(OCCC)c2)C2CCCCC2)c1 84758631 VPBOIQQKPKXGPK-MHZLTWQESA-N 481.633 6.190 0 40 JKAB CCc1ccc(OCc2nnc(SCc3ccc(OC(F)F)c(OC)c3)n2CC(C)C)cc1 89286372 YGYIIJFEEWGQPZ-UHFFFAOYSA-N 477.577 5.978 0 40 JKAB O=C(CSc1nc2ccccc2c2nc(-c3ccsc3)nn12)Nc1cccc(Br)c1 89872980 QZGNZOBFIUXARS-UHFFFAOYSA-N 496.415 5.499 0 40 JKAB CC1(C)CC2=Nc3ccccc3N([C@@H]3OC(=O)c4ccccc43)[C@@H](c3ccc(Cl)cc3)C2=C(O)C1 105800668 MOBVOCFDAKRCNA-RRPNLBNLSA-N 484.983 7.475 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1 197545677 FUHLTEZBCDKLLN-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 222776868 NSHAJXGBHMVQJR-XMMPIXPASA-N 499.438 5.375 0 40 JKAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 222939734 ZIWRRKKPIKJETF-LEWJYISDSA-N 474.399 5.872 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 223227276 SICQYZBXLFYMJF-SANMLTNESA-N 495.088 5.658 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1C(C)C 223294026 URFHJXILYLQPOD-NRFANRHFSA-N 494.657 5.584 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223361373 BJWYARQDVQSEON-NRFANRHFSA-N 451.394 5.049 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223411490 OJGYAOBUWXPULB-KRWDZBQOSA-N 499.866 5.976 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 223419959 UEEDITHVFMWKLB-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223598990 ZASSNCNDSYDYMK-LVXARBLLSA-N 463.021 5.437 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223603101 CGBNHEVCJKRRHI-AJTFRIOCSA-N 477.048 5.827 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCOc3ccccc3C(C)C)ccc2C)cc1 223773235 ORGIMHNDFBJOSV-UHFFFAOYSA-N 466.603 5.036 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 223896074 IOJIGFXDSZFNNW-AREMUKBSSA-N 499.482 6.803 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223989171 VEUUDDRNQOCDFV-DQEYMECFSA-N 472.545 5.616 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)ccc1C 224004330 MLWCLEJJNMANNA-PWUYWRBVSA-N 486.656 5.409 0 40 JKAB COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccc(Cl)c(C)c1 224208610 JCPBRNAXIMURSP-UHFFFAOYSA-N 464.005 6.331 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1COc1ccc(-c2ccccc2)cc1 224217035 OUJFBFXQIYFXTR-UHFFFAOYSA-N 457.957 7.155 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC2CCCC2)cc1OCC 224233598 QIZREPRATRWPQR-SANMLTNESA-N 494.676 5.591 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 224365626 PGJBKJWCNDGMET-QFIPXVFZSA-N 465.396 5.541 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 224407116 RJQRIKVUANEJSY-GOTSBHOMSA-N 482.506 6.207 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 224449408 HGHAYQHPRGAFHE-JOCHJYFZSA-N 465.396 5.541 0 40 JKAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccc3c(c1)oc1ccccc13)O2 224490550 JHRVJINTKHDQGV-DEOSSOPVSA-N 478.570 5.049 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)c1 224545198 VILUWKCNNPMTGZ-DNQXCXABSA-N 461.974 6.181 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224565285 RQRRTOQDVULQNX-QHCPKHFHSA-N 477.432 5.411 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224586406 DVYJBTBZSFEFEX-AREMUKBSSA-N 499.655 5.468 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224862802 BKNOXYXOUVJDAJ-PMERELPUSA-N 482.668 5.853 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1 224881307 LUAHCUVZOBQBBX-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 224917438 JEIMQDSUDNYOHX-HHHXNRCGSA-N 475.032 5.581 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224945194 SCVNPKFWBKAGCL-ZDUSSCGKSA-N 459.776 5.272 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3)o2)N1CCCNc1ccccc1 225055008 RMNMIDKBVCKQMZ-CLJLJLNGSA-N 489.044 6.470 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225102874 VVNCITNKHJGBGI-FQEVSTJZSA-N 451.394 5.014 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 225130949 JAWJIIXCUVEIFA-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 225169542 KWRYSMCOGKJEJX-QHCPKHFHSA-N 486.631 6.214 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 225199643 ZPZHROJWZUTBNL-DLBZAZTESA-N 451.007 5.044 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 225344098 OHHPXATWWPGQNG-MUUNZHRXSA-N 456.630 5.484 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 225384373 XZNODTJCBJAJBW-DLBZAZTESA-N 481.033 5.053 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(C)c1 225488969 FRGNVGKDQDNGEW-MHZLTWQESA-N 460.593 5.233 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1 225546357 IAGSNJCRLWXBEA-RRPNLBNLSA-N 487.673 5.562 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1 225581824 ADXKIMHWTBFDLV-IZZNHLLZSA-N 473.646 5.308 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 225657099 KVPDEYNCBQATNE-WZONZLPQSA-N 462.993 5.360 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 225697927 OQDBUCQBDZZEBI-JTSKRJEESA-N 481.489 6.198 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1 225707268 HCKTZOPXWRDQKW-KRWDZBQOSA-N 495.458 5.011 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225864806 BJXZXBRDYFSBFY-UHFFFAOYSA-N 491.396 5.396 0 40 JKAB COc1cc(/C=C/c2nnc(N)o2)cc(Br)c1OCc1cccc2ccccc12 226337896 WYQWDCVRFJSKEQ-MDZDMXLPSA-N 452.308 5.326 0 40 JKAB O=C(c1ccccc1Cn1ccnc1)N1CCC[C@@H](c2cccc(-c3cccc(Cl)c3)n2)C1 257221205 DNYQDKOOHORQAW-JOCHJYFZSA-N 456.977 5.667 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)NC[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)cc1Cl 260842571 DJMMJHWKBIOQNB-IBGZPJMESA-N 471.022 5.148 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2)c1 408553987 XXMWUKDSYNLDKA-UHFFFAOYSA-N 472.994 5.527 0 40 JKAB O=C1CS[C@@H](c2ccc(OCc3cccc(Cl)c3)c(Cl)c2)N1c1ccc(Cl)cc1 408556067 HLQCPYSNADAMDO-QFIPXVFZSA-N 464.801 7.004 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3)cc3cc(Cl)ccc32)cc1Cl 408583406 ZQHLPAQDQHEXRK-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc(Br)cc1Cl 408645475 KTONTJSLUWFEDN-UHFFFAOYSA-N 495.760 6.113 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccc(Cl)cc5)cc4)cc3)C(=O)[C@@H]2C1 408679039 FZTBTLBJAWVMBG-LOSJGSFVSA-N 486.955 6.230 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2cccc(C)c2C)c1 408695007 NYNRKLXSXUPOAM-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccccc3F)nc2-c2ccc(Br)cc2)cc1 408696968 CVVMQPRQMSSFPK-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB O=C(Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1)c1ccccc1Cl 408750766 RLCCSLOABSDQGL-UHFFFAOYSA-N 461.011 7.648 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2cccc(Br)c2)C1=O 408803157 LWCVUHCJVRXTQW-CABAHIPWSA-N 456.429 6.503 0 40 JKAB O=C1N/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)C(=O)N1C1CCCCC1 409087533 BKDKPIOHUGPKGU-MOSHPQCFSA-N 489.797 5.907 0 40 JKAB Clc1ccc(COc2c(Cl)cc(Cl)cc2CNc2ccc(Oc3ccccc3)cc2)cc1 409109764 KVSKHYWBWNIMIE-UHFFFAOYSA-N 484.810 8.630 0 40 JKAB O=C(COc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1)Nc1ccc(F)cc1 409135109 PWNDFYDEXHHUMM-HYARGMPZSA-N 468.550 5.460 0 40 JKAB COc1cc(I)c(-c2nc(O)c3c4c(sc3n2)CCCCCC4)cc1OC 409332219 CQTOWHYELFXAFD-UHFFFAOYSA-N 496.370 5.345 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 409335486 OJAZLRYATZQIDV-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O 409338648 NPNNVYYDFCIVNB-YBFXNURJSA-N 489.391 5.140 0 40 JKAB C[C@@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1 585266281 FTZHGYIMLFDNAP-MUUNZHRXSA-N 495.978 5.575 0 40 JKAB Cc1cnn(CCCOc2ccc(CN3CCC(O)(COc4cc(C)c(Cl)c(C)c4)CC3)cc2)c1 585272798 JRCBLUZHXSCSPG-UHFFFAOYSA-N 498.067 5.337 0 40 JKAB CN(C(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1)[C@@H]1CCC[C@@H](Oc2cccc(F)c2)[C@@H]1O 585274291 VKBKUNDFSCRRRF-KCZVDYSFSA-N 479.335 5.221 0 40 JKAB CC(C)(C)n1cc(C(=O)N2CCC[C@@H](c3nc(C(F)(F)F)cs3)C2)c(-c2ccccc2Cl)n1 622454250 FSOBUPFUTIYGQZ-CQSZACIVSA-N 496.986 6.454 0 40 JKAB O=C(C1CCC1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570928 ZGCSHDWTSFXFLW-UHFFFAOYSA-N 461.650 5.098 0 40 JKAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CCC2CCCCC2)Cc2cc(F)c(F)cc21 643581155 ATNDWTZXDYJKPG-UHFFFAOYSA-N 491.667 5.901 0 40 JKAB CCc1ccc(CN2CCCCCCCN(C(=O)C(C)C)c3ccc(C(=O)O)cc3C2)cc1 643583213 ZHHRPKVDLMJBRU-UHFFFAOYSA-N 450.623 5.903 0 40 JKAB O=C(NC1CCCCC1)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 674936 ICSMPQJWGIKGEM-HUUCEWRRSA-N 471.321 5.368 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(Br)cc3)nc(-n3nc(C)cc3C)n2)cc1 682652 BEKMJMLYYREMAM-UHFFFAOYSA-N 450.344 5.232 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865865 REKKDLLFGMDEPU-YPMHNXCESA-N 495.741 6.817 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(CC(C)=O)c(Br)c(OC)c(O)c12 978456 AJMKMNNPRYQYGQ-UHFFFAOYSA-N 474.351 5.032 0 40 JKAB O=C(CCC(=O)OCc1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 992845 MKRUUIKAMAFSEC-UHFFFAOYSA-N 454.659 6.128 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2ccccc2Cl)c(C)c1 1246438 QQCACMZBZSFIPR-QHCPKHFHSA-N 496.007 5.627 0 40 JKAB COc1cccc(-n2c(CNc3ccc(C)cc3)nnc2SCC(=O)Nc2ccccc2Cl)c1 1329444 YZLKVTXELRMJEJ-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB Cc1ccc(C)c(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 1333648 GWYCBCRCXHVDMR-VWLOTQADSA-N 450.604 5.642 0 40 JKAB CCCOc1cccc(C(=O)Nc2cc(-c3nc4cc([C@H](C)CC)ccc4o3)ccc2Cl)c1 1852293 UDXVAUIDENBODG-QGZVFWFLSA-N 462.977 7.703 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)c3)nc2c1 1868111 CTVDMYFVDNZWFX-SOGBHIHOSA-N 495.406 7.976 0 40 JKAB Cc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cccc(OCc5ccccc5)c4)cc3n2)cc1 2145112 XOESPEWPOYLYEV-UHFFFAOYSA-N 468.944 6.214 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(Cl)cc2)cc1 2213556 WRHHTNGLNORTBU-KRWDZBQOSA-N 478.021 6.227 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)Nc1cccc(F)c1 2214724 ZKVDNGRFIAWZNZ-UHFFFAOYSA-N 472.929 5.022 0 40 JKAB Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)oc2ccccc12 2237313 LXYGNZQBWDHZBZ-UHFFFAOYSA-N 483.593 6.974 0 40 JKAB CCCCCOC(=O)c1c(NC(=O)c2ccccc2)n(-c2ccc(C)cc2)c2nc3ccccc3nc12 2286444 YHKXOTZIHOWZAU-UHFFFAOYSA-N 492.579 6.481 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)c1 2330866 AAECYGMQKIEALQ-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CCCc1cc(N2CCN(Cc3ccc(C)cc3C)CC2)n2nc(C)c(-c3ccccc3)c2n1 2354041 SBYNJRGEXQVSBJ-UHFFFAOYSA-N 453.634 5.596 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1C 2450327 QFAHCCKWLFDUJZ-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB O=c1oc2c(Br)cc(Cl)cc2c(-c2ccccc2)c1-c1ccc(Br)cc1 2581714 ALVHIGDNXPAMOO-UHFFFAOYSA-N 490.578 7.305 0 40 JKAB biogenic,in-vitro CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4cccc(C)c4)nc4ccccc34)c2C(=O)OC)C1 2753236 CXRXVJVPIACCRR-SFHVURJKSA-N 484.621 6.826 0 40 JKAB O=C(Nc1cc2c3c(c1)[C@@H]1CCC[C@@H]1CN3C[C@H]1CCC[C@@H]21)c1ccc(Br)cc1 3024329 PQKUDYPBYPMZIW-DEPWHIHDSA-N 451.408 6.302 0 40 JKAB O=C(COc1ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc2c1)c1ccccc1 3223173 RVJYTKUYRNPMDE-UHFFFAOYSA-N 458.819 6.394 0 40 JKAB COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc(OC)c1OC 3228495 YJGMZGOHGHQPDD-QRGHLMKCSA-N 488.751 5.256 0 40 JKAB Cc1ccc(N(CCC(=O)OCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 3256375 CWJXPUNLOWTVTJ-UHFFFAOYSA-N 457.979 5.286 0 40 JKAB O=C(Nc1ccccc1N1CCCCC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 3264812 SODWUSZKPNWZML-UHFFFAOYSA-N 486.413 6.907 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ccccc1Oc1ccccc1 3410577 JWHBZXBGSKUAGS-UHFFFAOYSA-N 460.534 5.942 0 40 JKAB O=C(Nc1ccccc1)c1cccc(S(=O)(=O)Nc2ccc(Br)c3cccnc23)c1 3621067 AETYBJPAOHNMSK-UHFFFAOYSA-N 482.359 5.050 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3655480 UJUDDRLTPREXPU-CQSZACIVSA-N 482.305 5.971 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1cccc(-n2cccc2)c1 4121865 DBBAOALPTNRMRV-WJOKGBTCSA-N 472.544 5.638 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(-c3cccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)n3)o2)cc1 6075550 BPOCHRLNRLXXIG-UHFFFAOYSA-N 479.584 7.111 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc(-c2ccc(OC)cc2)nc2sc3c(c12)CCCC3 6860734 MWNCOEJJENAXMX-UHFFFAOYSA-N 489.666 6.539 0 40 JKAB O=c1/c(=C/c2ccc(OCc3ccccc3Cl)c(Cl)c2)sc2nc3ccccc3n12 8399550 OEXURABHCMOGSV-MTJSOVHGSA-N 453.350 5.343 0 40 JKAB Cc1cccc(CSc2nnc(NC(=O)CSc3nc4ccc(N)cc4s3)s2)c1 8438345 VEYFCRPXPCFIFH-UHFFFAOYSA-N 459.647 5.062 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)Nc4cc(C)ccc4C)c(N)c23)cc1 8441088 DBXKUKLDWYHLAU-UHFFFAOYSA-N 493.632 7.399 0 40 JKAB CCOC(=O)c1sc(Nc2ccc(Br)cc2)nc1-c1nc2ccccc2s1 8441995 SQNSGSDAVXBBBJ-UHFFFAOYSA-N 460.378 6.103 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 8455877 NVZPDAJZNMZKRY-OALUTQOASA-N 471.619 6.027 0 40 JKAB Cc1cccc2cc(CN(Cc3cccs3)C3(c4nnnn4C4CCCC4)CCCC3)c(=O)[nH]c12 8586357 ZURYEFVILLDWMF-UHFFFAOYSA-N 488.661 5.471 0 40 JKAB aggregator Cc1cccc(C)c1OCCn1c([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 8755850 JDHINEYDHJTLSQ-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB O=C(c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1 8781729 OVLKSIWSRZTVPO-ROUUACIJSA-N 452.259 7.186 0 40 JKAB CCC(C)(C)[C@@H]1CCC(=O)[C@H]([C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)C1 8783329 XGWVEQNZINRIAR-NIQGLAOKSA-N 455.598 5.996 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c2ccccc2S1 8862135 CRWGGATUCXTEMT-HNNXBMFYSA-N 454.596 5.429 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)c(F)c1F 8893948 LOBINMLNYIGASU-UHFFFAOYSA-N 484.283 5.295 0 40 JKAB O=c1[nH]c(-c2ccc(OCCCOc3ccccc3Cl)cc2)nc2sc3c(c12)CCCC3 8959079 AVUPSQBSJLBVAB-UHFFFAOYSA-N 466.990 6.032 0 40 JKAB O=C(NCc1cccnc1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 9120791 FRRCHEPFIJMOQZ-UHFFFAOYSA-N 492.000 5.061 0 40 JKAB CC1(C)SC(=S)N(NC(=O)Nc2cccc3ccccc23)[C@H]1N(O)C(=O)NC1CCCCC1 9144984 LDNTWEQVICVQQW-IBGZPJMESA-N 487.651 5.048 0 40 JKAB COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)c1 9158756 PFLHLGZYSZANII-GHPJVDHGSA-N 474.601 5.164 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(OCCC(C)C)c2)c1 9161302 NCNFXQDJKLATNR-SANMLTNESA-N 468.553 5.980 0 40 JKAB CN(C)c1ccc([C@@H]2CC(c3ccccc3)=C[C@](O)(c3ccccc3)[C@@H]2C(=O)c2ccccc2)cc1 9185682 AGKGTKLNZNOLMA-PHDGFQFKSA-N 473.616 6.710 0 40 JKAB C[C@H](Sc1ccc(Cl)cc1)C(=O)NCCCNC(=O)[C@H](C)Sc1ccc(Cl)cc1 9280167 IOKFFXTZXDTUEX-GJZGRUSLSA-N 471.475 5.277 0 40 JKAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc3ccccc23)cc1 9391285 SRACYGZPWAHXOH-HHHXNRCGSA-N 483.564 5.684 0 40 JKAB CC(C)CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)c1 9409006 UHSBXKSPWJINHL-SANMLTNESA-N 457.530 5.546 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 9410359 QWYXBBHNWWJDRA-YADHBBJMSA-N 494.521 5.657 0 40 JKAB O=C(c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCCC[C@@H]1c1cccnc1 9411066 YUNFOEZGLVELHJ-NJYVYQBISA-N 455.484 5.306 0 40 JKAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc5ccccc5c4s3)cc2)C1 9445209 IWQWHAPAKDYBJL-MRXNPFEDSA-N 465.600 5.122 0 40 JKAB COc1ccccc1NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)cn1-c1ccc(F)cc1 9529473 FDWRJHOPJCPFBY-UHFFFAOYSA-N 477.517 5.147 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1ccc(Cl)cc1Cl 9572495 MTNZIAQMLLOZIF-UHFFFAOYSA-N 474.348 5.506 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)nnc1-c1cccnc1 9579624 DPTILRVNCMCKQF-UHFFFAOYSA-N 481.984 5.181 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cccc(OCc2ccccc2)c1 9600653 FKHPHLAJVSPNHH-UHFFFAOYSA-N 453.929 6.715 0 40 JKAB CC(C)CCn1nc(C(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)c2ccccc2c1=O 9662565 IAWASTGQXAHPOV-UHFFFAOYSA-N 474.542 5.671 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)c(Cl)c1 9892155 LFXIARJWVSLZLD-UHFFFAOYSA-N 479.945 5.355 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)nc2c1 10119763 UAVSOMZYWUEKBE-UHFFFAOYSA-N 490.151 6.428 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)nc2c1 10119770 BIGGGKGACYWHQY-UHFFFAOYSA-N 469.766 6.654 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 10131092 HWGSWSJAAHENHX-WXVAWEFUSA-N 494.975 6.007 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2F)cc1)c1cccc(Cl)c1Cl 10434268 LOEDBEDYVFSBRC-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB Cc1cc(Br)cc(C)c1OCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O 12290044 IUTFNBQAZOSWAZ-UHFFFAOYSA-N 487.419 5.143 0 40 JKAB COc1cccc(C(=O)c2c(N)c(C(=O)Nc3ccccc3C(F)(F)F)c3ccccn23)c1 12342067 OGOWEYRWPCAXGU-UHFFFAOYSA-N 453.420 5.032 0 40 JKAB C[C@@H](C(=O)c1ccccc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 12383381 FHUXCSWUJDKAFP-RTOPAQNCSA-N 463.327 5.470 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3ccc(S(N)(=O)=O)cc3)(N(C)C)C(C)(C)C)ccc21 12524702 CTYGFDKEKSJMGI-MGBGTMOVSA-N 496.617 5.895 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[P@@](=O)(Nc1ccc(SC(F)F)cc1)c1ccccc1 12558924 RITRFUUMCJAYFY-KZZRUJOISA-N 453.535 7.409 0 40 JKAB FC(F)Oc1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc4c(c3)OCCO4)=NN21 12561622 ARBWXGYQWXSZHK-YADARESESA-N 450.441 5.302 0 40 JKAB CC(C)N(C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)C(C)C 12624380 KNJJQURZWRIFCZ-UHFFFAOYSA-N 469.379 5.467 0 40 JKAB CC[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 12634544 RBDZXAFJMQGDLG-HXUWFJFHSA-N 452.599 5.210 0 40 JKAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1SCc1ccccc1F 12683985 WNMIDWZNVMNEHN-UHFFFAOYSA-N 479.602 5.817 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Oc2ccc(Cl)c(Cl)c2)cc1 12767555 HQZANCLEXFXTJH-UHFFFAOYSA-N 490.368 5.928 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CN(C)CC(=O)Nc3c(C)cc(C)cc3C)cs2)cc1 12915317 MFYJIXNTASLFBN-UHFFFAOYSA-N 464.635 5.386 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)c1nc(-c2ccncc2)no1 13015593 CRDYKEMNSMDFTM-INIZCTEOSA-N 474.977 5.945 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(F)c(Cl)c2)cc1 13026537 WGMUYIJHOOJLOG-HSZRJFAPSA-N 470.928 5.528 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13065026 JWEANCRQDKOUDK-JOCHJYFZSA-N 450.631 5.172 0 40 JKAB Cc1ccccc1[C@H](C)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1 13075507 IBSZBADLRHMFOT-PMACEKPBSA-N 481.641 5.231 0 40 JKAB C[C@H](Sc1nnc(SCc2cccc3ccccc23)s1)C(=O)c1ccc2c(c1)CCC2 13097478 QTWFOKRRIDKWQQ-INIZCTEOSA-N 462.665 6.836 0 40 JKAB CC(C)Cn1c(SCC(=O)c2ccc(O)cc2O)nnc1-c1ccc(Cl)cc1Cl 13127415 FIYFTUXIWDQSCG-UHFFFAOYSA-N 452.363 5.294 0 40 JKAB CCCCc1ccc2nc(NC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)sc2c1 13133866 QCOBGAGPJJUPSK-UHFFFAOYSA-N 482.631 5.372 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)SCc2ccc(Br)cc2)ccc1C 13134542 QCVBFQFZKYUIDG-MRXNPFEDSA-N 499.496 5.048 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494423 NRNXSLFMCFSRMB-QHCPKHFHSA-N 458.610 5.040 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500068 VGCZUQBHJISRME-SANMLTNESA-N 484.648 5.466 0 40 JKAB O=C(CSc1nc(C2CCCCC2)nc2sc3c(c12)CCCC3)Nc1ccccc1F 13510530 LPQZHAZJUAUCSG-UHFFFAOYSA-N 455.624 6.488 0 40 JKAB Cc1c(C)c2cc(Cl)c(OC(=O)[C@@H](NC(=O)OCc3ccccc3)c3ccccc3)cc2oc1=O 13513278 BXMDSCCWHIZZGQ-DEOSSOPVSA-N 491.927 5.636 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 13632269 OJQGOCSRBHBJOG-MRXNPFEDSA-N 485.411 6.949 0 40 JKAB COCc1nn2c3c(cnc2c1-c1ccc(Br)cc1)C(=O)C[C@@H](c1ccccc1)C3 13638388 DNEIXGDRMMKLMM-KRWDZBQOSA-N 462.347 5.218 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 13667738 PYPZDPHWZOSSSP-QUGAMOGWSA-N 463.002 5.706 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13678985 SAALPZRMJLJEAF-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB Cc1ccc(C)c(Cn2nc(-c3cccc(Br)c3)cc2-c2cccc(Br)c2)c1 13960495 BNGWZIPLPLDOTM-UHFFFAOYSA-N 496.246 7.407 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1 14275899 IDZUNHHNCOGUPA-NTCAYCPXSA-N 493.592 5.417 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)Nc1ccc2c(c1)OCO2 15185944 ABHRAPWMIJXXAT-UHFFFAOYSA-N 460.873 5.079 0 40 JKAB Cc1nnc(NC(=O)c2nc(SCc3ccccc3C)ncc2Sc2ccccc2)s1 15860655 WSWPFQKALOLGEH-UHFFFAOYSA-N 465.629 5.641 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4cccc(OCc5ccccc5)c4)c3)nc2c1 16610903 CMTKVHFLOUMYOU-NRFANRHFSA-N 476.576 7.840 0 40 JKAB COc1ccc(C(=O)Cn2nc(CNc3ccc(C)cc3)n(-c3ccccc3C)c2=S)cc1 16769307 BNGXZHVQXXLNRK-UHFFFAOYSA-N 458.587 5.524 0 40 JKAB CCCCn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccsc2c1=O 16843284 OTUVQOHCCWBEQG-UHFFFAOYSA-N 466.510 5.619 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2c[nH]c3ccccc23)c1 17135970 UYXCISBHWZRBRS-UHFFFAOYSA-N 469.570 5.463 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 20038722 IGJWAAMSXAKBHA-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 20239831 SAWFZUGGXBCESM-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c(C)c1 20457203 QRZYHSVEUHWURA-IEBWSBKVSA-N 483.461 5.029 0 40 JKAB CCC(C)(C)c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3)CC2)c(C(C)(C)CC)c1 20807367 RELFMXVEHMESRO-VWLOTQADSA-N 452.683 5.624 0 40 JKAB Cc1cc(C)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c1 21576830 DINIHUMZDHFGJG-UHFFFAOYSA-N 453.542 5.264 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 21580804 UVOSAEWQCVZSAL-ZDUSSCGKSA-N 456.329 5.951 0 40 JKAB COc1cc(C2=N/C(=C/c3cc4ccccc4nc3Sc3ccccc3)C(=O)O2)cc(OC)c1OC 21596665 FHWMIMJXMHQXBK-HYARGMPZSA-N 498.560 5.756 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 22429415 SLJGMUFZYOKMQM-UHFFFAOYSA-N 475.035 5.594 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(OCc5ccccc5)cc4)cc3)nc2c1 22712805 YRMXWLKDLVLGGE-OAQYLSRUSA-N 476.576 7.840 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c(C)cc1I 22715655 KTNNWBKITPXWHS-UHFFFAOYSA-N 479.170 5.342 0 40 JKAB CCN1CCN([C@@H](c2ccc(OC)cc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 22917887 XGJZTPYEAMPUGE-VWLOTQADSA-N 463.647 5.353 0 40 JKAB O=C(Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)C1CCOCC1 23271543 BEGQSYRGRRXAEG-UHFFFAOYSA-N 463.581 6.389 0 40 JKAB CC(C)n1ncc2cc(C(=O)Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)cnc21 24870420 FSJSTWUKEKWLMS-UHFFFAOYSA-N 467.451 5.536 0 40 JKAB CCOc1ccccc1-c1nc(CC(=O)Nc2ccnn2Cc2ccccc2Br)cs1 25043705 UONHQKBSFNTBHR-UHFFFAOYSA-N 497.418 5.397 0 40 JKAB CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(I)cc1 25389655 YGLRGVGECGKLSI-MRXNPFEDSA-N 496.698 6.039 0 40 JKAB Cc1cccc(-c2nc3s/c(=C/c4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n3n2)c1 26779438 OWPFQHOBTYFQLZ-YBFXNURJSA-N 454.338 5.241 0 40 JKAB Cc1cc(C)c(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)c(C)c1 27562838 YKPBZKNEDYKNCB-HSZRJFAPSA-N 482.621 5.149 0 40 JKAB CCCCc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3OC)CC2=O)cc1 27789010 KBMSYUCOQNMXMG-HSZRJFAPSA-N 483.612 5.987 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3ccccc3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209260 HQYPPFCVDHCZSD-UHFFFAOYSA-N 478.639 6.376 0 40 JKAB Cc1cc(OCC(=O)Nc2cc(Br)c(O)c(Br)c2)cc(C)c1Cl 32116803 WVFSANAPUVNAPM-UHFFFAOYSA-N 463.553 5.205 0 40 JKAB CC(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)N2CCOCC2)cc1 32624325 YAEZYHLHYQGXDM-HHHXNRCGSA-N 473.617 5.147 0 40 JKAB Cn1c(SCc2cccc(C(F)(F)F)c2)nc2c(sc(=S)n2-c2ccccc2)c1=O 32952562 JTTJDTFJTJKIGH-UHFFFAOYSA-N 465.547 5.826 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(C)cc3C)c2c1 32985772 ALYBWMCCQSELJW-UHFFFAOYSA-N 454.526 5.713 0 40 JKAB CC(C)Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(F)cc23)cc1 33249292 ZRTFYNIPZUVAGO-UHFFFAOYSA-N 454.567 5.031 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1cccc(Br)c1 33666444 YWCUXJHHQLDIDQ-UHFFFAOYSA-N 465.372 6.502 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)c1 33793256 WHSHHDAMQCJBLW-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](NCCc2ccc(OC)cc2)c2ccccc2)sc2c1CCCC2 34702306 LTDYACUHBRJEEQ-RUZDIDTESA-N 492.641 5.324 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccsc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1 38651878 ZKTRXOCYWNEKNP-UHFFFAOYSA-N 483.468 5.448 0 40 JKAB CCCCC1CCC(C(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)CC1 41089750 VWVDCZIPVMPYEP-UHFFFAOYSA-N 453.608 5.823 0 40 JKAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 44873288 XCHDQXKDHUODAT-UHFFFAOYSA-N 465.062 6.548 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c(C)c1 44880200 YWXJEXYKPDOPDY-SFHVURJKSA-N 456.995 5.557 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 44884091 CODXKYLPYRRPPW-NRFANRHFSA-N 479.385 5.590 0 40 JKAB CCCCCn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccsc2c1=O 45939319 GDLGMRTYSCIMEE-UHFFFAOYSA-N 480.537 6.009 0 40 JKAB COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc4c(c3)C(=O)N(C)c3cc(C)ccc3O4)[nH]n2)c1 49508525 QTPTUZIIGLLQOG-UHFFFAOYSA-N 484.512 5.037 0 40 JKAB CCOC(=O)Cc1ccc(-c2csc(NC(=O)c3c(C)oc(C)c3Br)n2)cc1 58003765 MRGCXSXRBPDMOO-UHFFFAOYSA-N 463.353 5.140 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2ccsc2c1=O 67217468 KXINRHUWVJHSIF-UHFFFAOYSA-N 477.945 5.418 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4cc(F)cc(F)c4)ncc3S2(=O)=O)cc1 67260169 UZRNIKZPWSAIBJ-UHFFFAOYSA-N 495.576 5.731 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCC(CNC(=O)OC(C)(C)C)CC2)cc1 68813977 JQACIKHHJVAJFJ-UHFFFAOYSA-N 491.632 5.539 0 40 JKAB COc1ccc2cc([C@H](C)C(=O)N(CC(=O)Nc3cccc(C)c3C)C[C@@H]3CCCO3)ccc2c1 72003839 AZSSQRLAPPPNCS-LVXARBLLSA-N 474.601 5.215 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(F)c(Cl)c4)nccn3n2)cc1 72328560 CCQKTYWLLOLBGY-UHFFFAOYSA-N 456.930 5.318 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1OC 72332654 ACQRMTGXEJBFJA-OFVILXPXSA-N 479.374 6.099 0 40 JKAB COc1ccc(-c2cc3n(n2)[C@@H](c2ccc(O)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N3)cc1 72332691 NWJAZGXTQIOGOP-MHZLTWQESA-N 482.540 5.201 0 40 JKAB CCn1cc(C(=O)CSc2nnc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)n2)c2ccccc21 72341222 BLAYESZLTMZRPH-UHFFFAOYSA-N 482.565 5.566 0 40 JKAB COc1ccc(OC(=O)COc2ccc(Cl)cc2)c(NC(=O)COc2ccc(Cl)cc2)c1 80340338 UTKZSSAUJFPACY-UHFFFAOYSA-N 476.312 5.004 0 40 JKAB O[C@@H]1C[C@H](c2ccc(Br)cc2)N[C@@H](c2ccc(Br)cc2)[C@H]1c1ccccc1 102056193 FXLMKLWTDDMCBW-LUKWVAJMSA-N 487.235 6.132 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 108122978 UINUMBWMOPIBTG-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2c(Cl)cccc2Cl)C1=O 214797973 PXAHKHSLWOJQOO-RQZCQDPDSA-N 487.202 6.391 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 222692928 PKJDTQUPPZVCEC-QFIPXVFZSA-N 479.448 5.629 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC)cc1 222777007 OYOQOSMMNLALGY-VWLOTQADSA-N 499.438 5.321 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 223082681 KHMCYVZHBABYAP-DEOSSOPVSA-N 456.630 5.851 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 223209161 SFGABYOLBNGGQP-HSZRJFAPSA-N 459.030 5.530 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223391094 IENMBGNFIUJCGZ-XMMPIXPASA-N 469.412 5.312 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccccn1 223526169 UFRVEQLTXOQEHZ-XZOQPEGZSA-N 468.611 5.050 0 40 JKAB COc1ccc(CN(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(Cl)cc2Cl)c2ccccc2)cc1 223555065 IHKNPRCXVYNYLL-RUZDIDTESA-N 499.438 6.044 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)COc2ccc(C(C)C)cc2Br)c2ccccc2O1 223580984 YSUQXJZUTARDHA-HXUWFJFHSA-N 460.412 6.150 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 223597603 DSBUAUJXWWHVMB-ATIYNZHBSA-N 493.047 5.582 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(OC)c2)cc1 223771485 ZEKIVKKBJDAAEE-JWQCQUIFSA-N 456.571 5.067 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 223806553 NEDJNGMKOCDNII-HSZRJFAPSA-N 479.448 5.876 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 223836323 ASAKIFZLENFBMP-IZZNHLLZSA-N 499.592 5.924 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 223978492 ZRTQFVPKSVAFEU-KRWDZBQOSA-N 479.473 5.703 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 224041883 TWGVIAPSQOQLTQ-GOSISDBHSA-N 452.982 5.204 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224193002 LHKCWNMPRUJUDC-RUZDIDTESA-N 497.466 6.091 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224212816 HJGAPKAFPUEAOC-NDEPHWFRSA-N 486.656 5.545 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)ccc2OC)cc1 224272058 WCTSKGACLCKOQC-UHFFFAOYSA-N 457.910 5.206 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)c1 224524706 YAYTYUBKMBLPET-LOSJGSFVSA-N 456.571 5.067 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)Nc1nnc(-c2ccc(Cl)cc2)s1 224649267 GPFRJEDCSVVLMC-UHFFFAOYSA-N 474.767 5.792 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 224700558 WCMKUKSSKACQJL-MRXNPFEDSA-N 497.463 5.842 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 224821039 XJBIOXKXBWJAMA-GOSISDBHSA-N 477.045 5.828 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 224928309 RXOSIJAKXWPHNQ-UHFFFAOYSA-N 450.469 7.192 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 224948834 LMJCDYPGSHROAQ-DEOSSOPVSA-N 482.983 5.023 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224951945 UQWGPZSGDXXHRF-UHFFFAOYSA-N 488.168 7.330 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(F)cc1 224985968 VVCXBUFAIJZOQF-HHHXNRCGSA-N 492.566 5.043 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 225036153 WPFRMYQMEKUMNQ-SANMLTNESA-N 466.691 5.793 0 40 JKAB CC[C@@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc(OC)c(C)c1 225154507 ZHNNFNDIMZOYAH-JOCHJYFZSA-N 472.994 5.339 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 225180526 UAJYPZRBJLMDNF-SANMLTNESA-N 493.047 6.128 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225196939 XDMQDTKCGBWIKR-MOPGFXCFSA-N 459.030 5.348 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 225226195 PDWCYLWMAGVQJR-HXUWFJFHSA-N 487.482 5.839 0 40 JKAB CCc1nc2ccc(NC(=S)N[C@H](CC(=O)O)c3ccc(Cl)cc3Cl)cc2s1 225230004 FRNCUBLJGYSOAV-OAHLLOKOSA-N 454.404 5.668 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 225247778 APVPBXBWMGCXJO-LSDHHAIUSA-N 471.812 5.358 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 225371202 RGBCJQDROKPWCL-SANMLTNESA-N 463.021 5.439 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 225559358 UCPORVKFJJKETL-JPYJTQIMSA-N 479.061 5.743 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 225573212 PEHSTGFHOLYONJ-RUZDIDTESA-N 481.061 5.517 0 40 JKAB Cc1ccc2c(c1)[C@@H](NC(=S)Nc1cccc(C(=O)c3ccc(C(C)(C)C)cc3)c1)CC(C)(C)O2 225675400 UNYWXXOBEKSWDP-VWLOTQADSA-N 486.681 7.112 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 225694362 IFKPTOHIUVBMCP-MBSDFSHPSA-N 493.475 6.218 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 225723550 YLYSGDAOGALHOG-IERDGZPVSA-N 451.394 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 225746425 QHZOXTHHQBSRRL-SIBVEZHUSA-N 499.482 6.801 0 40 JKAB Cc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991189 RTHOUSGQPZUABA-IBGZPJMESA-N 455.647 5.491 0 40 JKAB Nc1nnc(/C=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Br)c2)o1 226341793 PULZAKZMWJJPJY-ZZXKWVIFSA-N 485.563 5.580 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1C(C)C 260930911 LBFSXDZXCNDTHM-MOPGFXCFSA-N 493.069 5.059 0 40 JKAB Cc1cccc(NC(=O)COc2ccc([C@@H]3SCC(=O)N3c3ccc(Cl)cc3)cc2)c1 408558472 RKTVCOGBNSBZBC-DEOSSOPVSA-N 452.963 5.445 0 40 JKAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)cc1 408614330 BAKFIOMLYLWHFA-UHFFFAOYSA-N 453.336 5.030 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2ccccc2Cl)cc1 408616930 DEJSIXVXJIOORN-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB O=C(COC(=O)CCCC(=O)Nc1cccc2ccccc12)Nc1ccc(Cl)c(Cl)c1 408643375 ANBCEGYVBDSIBO-UHFFFAOYSA-N 459.329 5.437 0 40 JKAB O=C(COC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Oc2ccccc2)cc1 408660489 QBRUVLJTUXWDEK-UHFFFAOYSA-N 487.339 5.686 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1C 408681311 RRRKCPRZLNRLQN-INIZCTEOSA-N 493.412 5.817 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2ccc(C)c(Cl)c2)c1 408696679 DKMURUOKWPFMOU-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2cc(C)ccc2C)cc1 408697085 HFDSGTJDXDYLSF-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)ccc1OCc1cccc2ccccc12 408813467 UJVLGGJZUSQCSO-UHFFFAOYSA-N 499.587 6.720 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2cccc(F)c2)C1=O)Nc1ccc(F)cc1 408876445 PFBYSWXZRMUJPY-XKZIYDEJSA-N 480.492 5.219 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc1C 408998689 NRTLZXMWECJBOS-QFIPXVFZSA-N 486.410 5.479 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409005483 FBSCWRDRKNIYHR-HAHDFKILSA-N 497.975 6.346 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C(=O)N1c1ccccc1 409017060 UZWRQZYERAIFLZ-UDWIEESQSA-N 457.288 5.809 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)NCCSCc3ccccc3C)cc2)S(C)(=O)=O)cc1C 409024527 COZVDKYTTSPARR-UHFFFAOYSA-N 496.698 5.241 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)Cc2cccc(C)c2)cc1 409062902 COHRGBAXZXMVDL-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1CC(C)C 409101261 AUNUNGIPVHGRRS-UHFFFAOYSA-N 487.467 5.635 0 40 JKAB Cc1cccc(NCc2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)c1 409110438 WAGJKJFOCBRIBP-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)c(Br)c2)c2ccccc21 409112444 GNJVUZZCUFWKTH-UQQQWYQISA-N 498.420 7.479 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409120920 WXMYQIBRFKWWBJ-BFZJJYPJSA-N 466.581 6.412 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O 409172991 NINJASNFNNGZHM-OEAKJJBVSA-N 476.529 5.388 0 40 JKAB COc1cccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4Cl)c(OC)c3)C(=O)O2)c1 409189641 MCUQXXZYVRPLEX-JMIUGGIZSA-N 498.318 5.574 0 40 JKAB Clc1ccc(COc2c(Cl)cc(CNc3ccc(Cl)c(Cl)c3)cc2Cl)c(Cl)c1 409198773 FGQBXQHQBZONNB-UHFFFAOYSA-N 496.048 8.798 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1Cc1ccccc1 409240423 KQWFNTJYSUNSCC-FYJGNVAPSA-N 453.325 5.665 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)cc1 409317090 NXQBZFWQEDTLKD-UHFFFAOYSA-N 466.603 5.262 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 409381832 OAAWUWATBWUOCB-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](C(C)C)COc2ccccc2C1=O 618017199 IJDZRTJCDRDPTA-JOCHJYFZSA-N 492.538 5.387 0 40 JKAB CCOc1ccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)COc2ccccc2)cc1 643551223 WGBHLNRRUFYZII-UHFFFAOYSA-N 472.629 6.218 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643560915 IIZKACIFJODGRS-MUUNZHRXSA-N 498.667 6.164 0 40 JKAB O=C(Cn1cc(C(F)(F)F)cn1)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643575363 DKRLFIPTFNUWRL-UHFFFAOYSA-N 474.483 5.071 0 40 JKAB CCCN1CCCCCCCN(C(=O)c2cn(C)nc2C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582495 CIMVHDZURFTMCZ-VPUSJEBWSA-N 494.680 5.377 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3ccccc3OCCN(Cc3ccc(Cl)cc3)CCCC[C@H]12 2037981111 VRDZESYBOQEWAJ-ILBGXUMGSA-N 457.014 5.025 0 40 JKAB Cc1nccn1[C@H]1C[C@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@H]2C[C@@H]1Oc1ccccc1F 2332242765 OVPFSQHTLSCHFZ-OSOIDXKESA-N 452.505 5.032 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2Br)n1-c1ccccc1 649474 SBOHFEVFUFYLGA-UHFFFAOYSA-N 495.402 5.436 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1C 884564 YWFKAMMTJRBPTH-IBGZPJMESA-N 461.656 5.844 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(CNc2ccc(C)cc2)n1-c1ccc(C)cc1 886626 ILUXEOHWKCQFLP-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)c4ccccc4)cc3)n2C)c1C 892211 ZHTLCSNKWDEURH-UHFFFAOYSA-N 471.586 5.082 0 40 JKAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1 904376 HKHHQNWJNCGDLK-UHFFFAOYSA-N 464.978 5.717 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)c4cccnc4)ccc3c2=O)cc1OC 939990 HEJBUTYETGXHEA-UHFFFAOYSA-N 471.387 5.110 0 40 JKAB CCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1 1320615 VZYYJTDWRXALNS-RUZDIDTESA-N 454.353 5.563 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccc(F)cc3)cc2c1 1327696 NXHNUXWIACAVQL-UHFFFAOYSA-N 459.521 5.343 0 40 JKAB Cc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(F)c(Cl)c1 1332127 RMAHMLLHUSMDRF-DEOSSOPVSA-N 492.913 5.743 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)CCC2 1333778 HZKIAWSLAYWGFL-SANMLTNESA-N 459.615 5.008 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccn1)N(C(=O)Cc1cccs1)c1ccccc1Cl 1336212 VHJXRFWDXXUCRA-DEOSSOPVSA-N 468.022 5.562 0 40 JKAB CCOC(=O)c1cc(CC)sc1NC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12 2105815 JWLBXLZRFUXFGZ-UHFFFAOYSA-N 479.001 6.917 0 40 JKAB CC(=O)N1N=C(c2ccc3ccccc3c2)O[C@@H]1c1ccccc1OS(=O)(=O)c1ccc(C)cc1 2123229 AWVBTMIOGYHBHI-HHHXNRCGSA-N 486.549 5.155 0 40 JKAB CC(C)CCC[C@H](C)NC(=O)c1c(N)n(-c2ccc(C(F)(F)F)cc2)c2nc3ccccc3nc12 2232835 LWXVDIZDRZHNLT-INIZCTEOSA-N 483.538 6.119 0 40 JKAB O=C1c2ccccc2N[C@H](c2ccc(OCc3c(F)cccc3Cl)cc2)N1c1ccccc1 2341060 YCTDVXHANJCKGY-SANMLTNESA-N 458.920 6.829 0 40 JKAB CCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1 2341232 QXFJNTSUKFOGIK-UHFFFAOYSA-N 495.410 6.594 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2cccnc2)cc1 2361265 LXSUDGTZTXVBRT-UHFFFAOYSA-N 481.581 5.612 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12 2402201 UOTZDXFIRRBAPD-KRWDZBQOSA-N 453.521 5.046 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nnc2-c2ccccc2Cl)cc1 2443432 XBOGZLZHGOTURP-UHFFFAOYSA-N 478.021 5.693 0 40 JKAB CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(OC)cc1)c1ccccc12 2502136 BJRASHYDBUJJJI-UHFFFAOYSA-N 467.543 5.661 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)Nc1c(F)cccc1F 2629816 DQJZWRQRFAGXDV-UHFFFAOYSA-N 458.873 5.690 0 40 JKAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1=O 2631856 NAAWRKJIZZGGDC-JOCHJYFZSA-N 476.747 5.206 0 40 JKAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2Cc1cc(C)ccc1C 2692083 FHPYNUZIZJRKOZ-UHFFFAOYSA-N 467.974 5.161 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(NCCc3ccccc3)c3ccccc3n2)cc1 2941512 GHKUJGPENGCMRQ-UHFFFAOYSA-N 458.587 5.414 0 40 JKAB O=c1c2cc(N3CCOCC3)ccc2nc(SCc2ccccc2Cl)n1Cc1ccccc1 2971589 DAYMAXMHPPHYLK-UHFFFAOYSA-N 478.017 5.227 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccccc4Cl)c3N2)cc1OC 3012397 GDTOLYYCIUZBMB-FXAWDEMLSA-N 494.901 5.144 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1)c1cccc(F)c1 3220541 PZVRBTOSEHNMOA-UHFFFAOYSA-N 454.217 6.652 0 40 JKAB O=C(NC(=S)N(CCO)Cc1ccccc1)c1cc(-c2ccccc2Cl)nc2ccccc12 3262439 OLMXMIBWZYSOGN-UHFFFAOYSA-N 476.001 5.064 0 40 JKAB C[C@@H](Sc1nnc(SCc2ccc(Cl)cc2)s1)C(=O)Nc1cccc(Cl)c1 3299679 JCSAWOVVVLQKHC-LLVKDONJSA-N 456.445 6.257 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1 3322452 ARYPJUAUPWAOJZ-NRFANRHFSA-N 472.010 5.671 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCc3nc4ccccc4s3)nnc2-c2ccccc2)cc1C 3340069 RGQZVBILUJJKNY-UHFFFAOYSA-N 485.638 5.569 0 40 JKAB C[C@@H](NC(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)c1ccccc1 3340466 SNEYMLUEWJUTHS-ZFMLPXDISA-N 497.523 5.235 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)cc1 3356073 CDFUCHRALMMWFW-UHFFFAOYSA-N 487.647 5.190 0 40 JKAB CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 3871496 ZAKOWWREFLAJOT-WDCWYOMISA-N 472.754 9.060 0 40 JKAB in-man O=C(Nc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1sc2ccccc2c1Cl 4423074 UNLZGLKKPZEOMV-UHFFFAOYSA-N 498.412 7.894 0 40 JKAB COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)Oc1ccccc1)CC2 5552385 DDTYQLGFZVIGEK-FQEVSTJZSA-N 493.581 5.237 0 40 JKAB Clc1ccc(OCc2nc3ccccc3n2CCOc2ccc3ccccc3c2)c(Cl)c1 6446997 AOMDTTOVZAJEJE-UHFFFAOYSA-N 463.364 7.154 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)Nc1ccc(Cl)cc1 6474681 QATIMEHDRGOYPA-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 6878252 ZGYDCDPUUYSWDK-UHFFFAOYSA-N 490.658 5.454 0 40 JKAB CCCCc1ccc(-c2csc(NC(=O)C3CCC(C(C)(C)C)CC3)c2C(=O)OCC)cc1 8454436 SDQBKKLKUOWELX-UHFFFAOYSA-N 469.691 7.725 0 40 JKAB CCc1ccc(OCCn2c([C@@H]3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)cc1 8587013 TZUJYWAFPMNJBH-JOCHJYFZSA-N 457.549 5.333 0 40 JKAB CCOc1ccccc1NC(=O)CCc1nc(-c2ccc(OCc3ccccc3)c(OC)c2)no1 8715410 PCIQOGFMIPORPD-UHFFFAOYSA-N 473.529 5.294 0 40 JKAB O=C(Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F)c1cc(-c2ccccc2)nn1-c1ccccc1 8719230 MPKSIOLHJKCCAY-UHFFFAOYSA-N 490.485 6.159 0 40 JKAB Cc1ccc2nc(-c3ccc(-c4ccccc4)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2c1 8843233 KTLCCGPXENBEJH-UHFFFAOYSA-N 491.974 7.570 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)N1c1ccccc1 8856982 IUWKESRLWWJMKU-QHCPKHFHSA-N 455.366 5.473 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CC1=O 8871346 QJDQDJVNGUJLNW-FQEVSTJZSA-N 490.003 6.078 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)ccc3o2)cc1 8903035 GYJHJHCGYIIVBN-UHFFFAOYSA-N 493.401 7.177 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1ccccc1F 8989961 ZGZNGBYVQCXUSG-UHFFFAOYSA-N 461.290 6.802 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)cc1 9064782 WJNICIQMLTVXMF-UHFFFAOYSA-N 470.381 6.491 0 40 JKAB Clc1ccc(Oc2ccc(Nc3ccnc4ccc(Br)cc34)cc2Cl)cc1 9086470 KAXAJIUZFABRNJ-UHFFFAOYSA-N 460.158 7.840 0 40 JKAB CC(C)N(C(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)c1ccccc1 9102797 BCQRAKZVFACMBM-QGZVFWFLSA-N 458.031 5.077 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(OCc3ccccc3)cc2)no1 9187559 VVIPXDWDXCEFFX-VWLOTQADSA-N 498.922 6.072 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(CNC(C)=O)cc3)n2C2CCCCC2)cc1 9245219 DCTKAHXAMAEBEZ-UHFFFAOYSA-N 478.618 5.070 0 40 JKAB CCOc1ccccc1[C@@H]1Oc2ccc(C)cc2C2=C1[C@@H](c1ccc(OC)c(OC)c1)N1NC=NC1=N2 9291918 KCCJSAGLOUWRRA-IZLXSDGUSA-N 496.567 5.215 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 9296221 FXJFLDMBWGJJEN-UHFFFAOYSA-N 497.451 6.843 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12 9344214 QZSYIOHOWVNLGA-UHFFFAOYSA-N 478.523 6.985 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)C1 9367595 KUQYNHOYCFIEAR-DHIUTWEWSA-N 476.642 5.196 0 40 JKAB COC(=O)c1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Oc4ccccc4)cc3)cs2)cc1 9404812 QSVJAXNPSBEZMW-UHFFFAOYSA-N 489.578 5.516 0 40 JKAB COc1cc([C@@H]2CC(=O)c3cnc4c(-c5ccc(Cl)cc5)c(C)nn4c3C2)cc(OC)c1OC 9429717 AUGXBMBLXMZYDR-INIZCTEOSA-N 477.948 5.297 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)NCc1ccccc1 9465165 AIUCXKVTYVTUAI-UHFFFAOYSA-N 473.989 5.478 0 40 JKAB CCOc1cc(Br)c(CSc2nnc(-c3ccccc3OC)n2C)cc1OCC 9496223 ZYKPKHQQHACVGC-UHFFFAOYSA-N 478.412 5.343 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)c1oc2ccccc2c1NC(=O)C12CC3CC(CC(C3)C1)C2 9518507 QJHBVSIKGBFPRY-UHFFFAOYSA-N 472.541 5.611 0 40 JKAB CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 9624634 XFXUUWQBLDNYKX-UHFFFAOYSA-N 487.622 5.545 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)o1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9865411 MCFMXQAMEIZMGE-UHFFFAOYSA-N 483.546 5.034 0 40 JKAB Cc1ccc(CCCNC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 10110424 DZNUKJNJZHHETB-UHFFFAOYSA-N 491.440 5.246 0 40 JKAB Cc1ccc(-c2csc(N(CCc3ccccc3)C(=O)c3ccc(Br)cc3)n2)cc1 12469033 HNCRGSSSKPPJNB-UHFFFAOYSA-N 477.427 6.771 0 40 JKAB CN(Cc1cnn(-c2ccccc2)c1)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 12568238 RZDKWHFHHRBJGE-UHFFFAOYSA-N 453.977 6.010 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@H](C)Oc3ccccc3F)o2)c(C)n1Cc1ccccc1 12569508 HLFVASJHEOKLAJ-SFHVURJKSA-N 465.550 5.790 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)Nc1ccc(N2CCOCC2)cc1 12569800 FGTWOEOYSAJUFC-XNTDXEJSSA-N 490.563 5.774 0 40 JKAB CCOc1cc(C(=O)N[C@H](c2ccccc2)c2ccc3nc[nH]c3c2)cc(Br)c1OC 12602104 TVSAYFZOFDNBML-JOCHJYFZSA-N 480.362 5.252 0 40 JKAB Cc1cc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nc2ccccc12 12653235 PHJVIHOTYOCADX-UHFFFAOYSA-N 461.509 5.129 0 40 JKAB O=C(c1cc(Br)c(Br)s1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12779192 OSAYJUMJRNUDEZ-GFCCVEGCSA-N 473.186 5.022 0 40 JKAB CCn1c(-c2ccc(Cl)cc2)nn(CN2CCC(C(=O)c3ccc(OC)cc3)CC2)c1=S 12935602 HYTJSBUDCFJLME-UHFFFAOYSA-N 471.026 5.315 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CN[C@@H](c3ccc(C)cc3)c3cccs3)cc2)cc1 12973866 ZETRKNKAAJVNBK-MHZLTWQESA-N 485.609 5.635 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2ccc(Br)s2)s1 13011467 JFBWDAWAZXLVCY-GHXNOFRVSA-N 458.765 5.168 0 40 JKAB Cc1ccc(C)c(Cn2c3ccccc3n3c(SCC(=O)N4CCc5ccccc54)nnc23)c1 13084117 LDYGTWFSGMBTJN-UHFFFAOYSA-N 467.598 5.031 0 40 JKAB COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CSc1ccc(-c2ccc(F)cc2)nn1 13086617 VGIQMAUUHPLVOX-MRXNPFEDSA-N 451.567 5.702 0 40 JKAB COc1ccc2c(CSc3nc4sc(C)c(C)c4c(=O)n3Cc3ccccc3)cc(=O)oc2c1 13141815 GLLABFIYPXMRNC-UHFFFAOYSA-N 490.606 5.530 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(CCc1ccccc1)C(=O)c1cccs1 13497231 XSBZVGOBRHSZDM-QHCPKHFHSA-N 452.645 5.685 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)c1cccs1 13497454 MINYYUZAXGKDOV-DEOSSOPVSA-N 450.579 5.720 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)Cc1cccs1 13497708 CTJRXFYLOZQKJY-VWLOTQADSA-N 467.034 5.773 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500835 FZWHGIRDMHOOMV-SANMLTNESA-N 488.611 5.621 0 40 JKAB CCOC(=O)C1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1 13562748 IWVFGDRVOJFHQL-UHFFFAOYSA-N 460.965 5.496 0 40 JKAB CC(C)COc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1 13631208 QQVYSKIYOVCIRT-UHFFFAOYSA-N 495.417 6.308 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 13777199 KRQCFZNUKDVABU-NJDAHSKKSA-N 473.743 5.698 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2s1 13946229 ZRTOZMORZAIKAQ-UHFFFAOYSA-N 456.637 5.064 0 40 JKAB O=C(CN1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1)Nc1ccccc1C(F)(F)F 14077231 YSXQVKDDLGYRPW-UHFFFAOYSA-N 491.517 5.076 0 40 JKAB Cc1sc2nc(SCC(=O)N3c4ccccc4C[C@@H]3C)[nH]c(=O)c2c1-c1ccc(F)cc1 14134968 JVUXSYXFEJOCRW-ZDUSSCGKSA-N 465.575 5.169 0 40 JKAB CN(c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 14154535 TWPWINSMTKFPHN-UHFFFAOYSA-N 453.322 5.210 0 40 JKAB O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 14197056 OLYGZISRNGYANA-SWLSCSKDSA-N 478.895 5.131 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1cccc(Cl)c1Cl 14272877 NQVBLHCYEJEABJ-UHFFFAOYSA-N 453.945 5.779 0 40 JKAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)c(C)c3)nn12 14273974 ISLQCYZNDWWFNY-UHFFFAOYSA-N 478.647 5.148 0 40 JKAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)CC1 14277267 RCOMGINLAZHDSK-UHFFFAOYSA-N 493.485 5.477 0 40 JKAB COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 14400713 HZFYGZXZCYDTRB-UHFFFAOYSA-N 488.993 5.256 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCc3nc(-c4ccccc4)oc3C)c2n1 14846072 SZPGAPNBECUNCB-UHFFFAOYSA-N 457.313 5.936 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)c1ccc2c3c(cccc13)CC2 15231412 KEPMJGHKPBXTHA-UHFFFAOYSA-N 460.455 6.462 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)cc1 15980844 IZFKEUGYPBQIRE-HSZRJFAPSA-N 482.458 5.249 0 40 JKAB COc1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2Cl)cc1 16216621 UQGBCROADDCIIH-UHFFFAOYSA-N 460.799 6.022 0 40 JKAB Cn1ccnc1[C@H](NC(=O)c1cc(Br)c(Br)s1)c1ccc(Cl)cc1 16262163 YPWVJUKIZDPZIA-CYBMUJFWSA-N 489.620 5.179 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 16611479 ZBGIZDSLAAVNTK-HWUWQJTLSA-N 481.979 6.056 0 40 JKAB CCOc1cc(CNCCc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16688582 KAGJCJPSBLTXOZ-UHFFFAOYSA-N 464.820 6.957 0 40 JKAB CCOc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1F 16688732 OWPYXCGOVVIXSO-UHFFFAOYSA-N 488.353 5.584 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc4ccccc4c3)nnc2-c2cccc(Cl)c2)cc1 16789221 XXTYDFLBZJNIEJ-UHFFFAOYSA-N 469.997 7.024 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3cccc(Cl)c3)c3ccccc32)cc1F 17121103 JPHOBTBJEBJUCT-UHFFFAOYSA-N 470.953 5.355 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 17123555 QFJBREBFSWCYLL-UHFFFAOYSA-N 479.776 6.134 0 40 JKAB C[C@@H](Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)C(=O)c1ccccc1 18028884 FTIVNJFUQLAFOX-ZXLJMPJZSA-N 499.566 5.733 0 40 JKAB CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 18141421 BTIOOIGGHNJAGI-FSSWDIPSSA-N 450.947 5.113 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=O)Cc4ccccc4)ccc3OC(=O)Cc3ccccc3)nc2c1 19418454 PZZZTVAAYUNSOK-UHFFFAOYSA-N 476.532 6.133 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 19935691 SUBQDFNNVPJVKJ-UHFFFAOYSA-N 456.564 5.014 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1 20123816 BGIJYLGQMUUEHI-UHFFFAOYSA-N 485.480 6.215 0 40 JKAB O=C(c1ccc(F)cc1)N1C(=S)C(c2ccc(Br)cc2)=NC12CCCCCC2 20152225 UVPSGMQAKNZQSE-UHFFFAOYSA-N 459.384 5.911 0 40 JKAB CCOc1cc(C(=O)Nc2ccc([C@H]3OCC(C)(C)[C@@H](C)O3)cc2)cc(OCC)c1OCC 20175657 VJRLNLUKCDDTOS-NSYGIPOTSA-N 457.567 5.595 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 20234633 KJXPECBXRVBRAG-UHFFFAOYSA-N 497.060 5.325 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c(Cl)c1 20460993 XBWDOULXGMYAMG-UHFFFAOYSA-N 493.368 5.223 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1ccc2ccccc2c1 20529077 ZBXSKGGZCXXMNV-LICLKQGHSA-N 461.565 5.454 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1ccc2ccccc2c1 20530591 MGZYFJABYLOPMO-UHFFFAOYSA-N 451.551 5.975 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 20611111 DYCWQDBVIQQVJF-UHFFFAOYSA-N 471.344 6.642 0 40 JKAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(OCc3ccccc3)cc2)n2c1nc1ccccc12 20638375 DSCVVGWBISTSNT-SXOMAYOGSA-N 497.595 5.531 0 40 JKAB C[C@H]1C[C@@H](N(C(=O)/C=C/c2ccco2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 21266943 ADOXIBBDXQAYPE-SNJLUGBASA-N 452.510 6.099 0 40 JKAB CC[S@](=O)c1ccccc1C(=O)O[C@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1 22227686 FGYZYZRWDMZEAH-WKRVVKTRSA-N 455.963 5.313 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 22517546 GBCFIODHCMTKJO-NRFANRHFSA-N 461.008 5.650 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(O[C@@H](C)CC)cc4)cc3n2)cc1 22563313 VIZMFTSKNBIDIG-FQEVSTJZSA-N 456.590 6.501 0 40 JKAB Cc1ccccc1NC(=O)[C@H](Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)c1ccccc1 22756452 QQBOHDOLFAVIRX-AREMUKBSSA-N 496.588 6.418 0 40 JKAB Cc1nc(-c2ccc(CCNC(=O)CCc3ncc(-c4ccc(C)c(C)c4)o3)s2)cs1 23075012 MQPZWZRAKLXZCP-UHFFFAOYSA-N 451.617 5.743 0 40 JKAB C[C@H](NC(=S)Nc1cccc(F)c1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182514 RPBBDKIIFWELDS-GAJHUEQPSA-N 472.630 5.265 0 40 JKAB CCOc1cc(CNCCN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 23471939 VQWXALPLEYLTPR-UHFFFAOYSA-N 473.828 5.046 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1cc2ccccc2o1 23983272 LAOYGFLGMGTQLG-GOSISDBHSA-N 493.608 5.108 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1 25388605 FSOJWSZXMAOQKB-FJMSQLIFSA-N 492.641 6.161 0 40 JKAB CCc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1 27525211 IVWCDFUAQJDYIK-UHFFFAOYSA-N 472.614 5.756 0 40 JKAB COc1cccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)c1 27792739 MBNFOMRVVAUXNR-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(C(C)C)cc1 32623151 HYZLFTLMDATWKA-DEOSSOPVSA-N 467.009 5.847 0 40 JKAB CC(=O)c1ccc(N(C(=O)CCCn2c(C)csc2=O)c2nc3ccccc3s2)cc1 32741001 NWKAFWAHFOYFEJ-UHFFFAOYSA-N 451.573 5.176 0 40 JKAB Cn1c(SCCC(=O)Nc2ccccc2C(=O)c2ccccc2)nnc1-c1ccccc1Cl 32870904 QUIIFANLRUTPQJ-UHFFFAOYSA-N 476.989 5.487 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)c1 33000445 FBVFBNBNORSSKW-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)C(O)=NC2=S)cc1 33535577 SHZLGTXVVIBCFG-CPNJWEJPSA-N 498.435 6.635 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 33546524 UIRQFAFXBMZLCL-UHFFFAOYSA-N 466.603 5.247 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nnc2-c2ccc(Cl)cc2)cc1 33785424 YOEYFDDBIUPXCN-UHFFFAOYSA-N 490.972 5.202 0 40 JKAB FC(F)(c1ccc(OCc2ccccc2)cc1)C(F)(F)c1ccc(OCc2ccccc2)cc1 34443195 CYHAXXVRSALMSY-UHFFFAOYSA-N 466.474 7.728 0 40 JKAB O=C1N=C(Nc2ccccc2C(=O)O)S/C1=C/c1ccccc1OCc1ccccc1Cl 35042601 CNVZTWSSATVMOT-FYJGNVAPSA-N 464.930 5.700 0 40 JKAB Cc1ccc(-c2csc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccnc3)n2)cc1 35112372 LEDBFRCMEDLENJ-BUHFOSPRSA-N 463.566 6.018 0 40 JKAB COc1ccc(-c2nc(CSc3nccn4nc(-c5ccc(C)cc5C)cc34)c(C)o2)cc1OC 38652143 VUWKMZFJOBVPSL-UHFFFAOYSA-N 486.597 6.286 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3ccc(Cl)c(C)c3)nnc2c1-c1ccc(Cl)cc1 39963902 PPFUEIJDGDKMAP-UHFFFAOYSA-N 456.333 5.114 0 40 JKAB COc1ccccc1CN1C(=O)C(O)=C(c2ccc(C)cc2)[C@H]1c1ccccc1Br 40485356 ADWUDWHVGPFOAA-HSZRJFAPSA-N 464.359 5.819 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57641983 CMTNUQFSILISHU-DEOSSOPVSA-N 472.637 5.430 0 40 JKAB Cc1cc(NCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)ccc1N1CCCC1=O 62375242 IISNNTQRVSJODK-HSZRJFAPSA-N 476.964 5.158 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3ccsc3c2=O)c1 67216983 FGRCAWDRSXYVDT-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CCCCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72214988 UTYZCVBLBSBGPR-JOCHJYFZSA-N 473.639 5.457 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc(Cl)cc3[C@@H](O)c3ccccc3)o2)cc1Cl 72229922 AEEFXAVPLIYNLS-DEOSSOPVSA-N 452.337 6.896 0 40 JKAB COc1ccc([C@H]2CC(c3cccc(Br)c3)=N[C@@H](c3ccc(C(=O)O)cc3)N2)cc1 80324800 NALQCYGLPHQSLE-GGAORHGYSA-N 465.347 5.378 0 40 JKAB O=C(CCn1ccc2cc(OCc3ccccc3)ccc21)NCCc1c[nH]c2ccc(Cl)cc12 95477887 PJZUMDYBHTZGEA-UHFFFAOYSA-N 471.988 6.104 0 40 JKAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(SC(F)F)cc1 102157350 GKCDARGPXSNGNZ-CJKMCJCZSA-N 474.367 5.217 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@@H](C)[C@H]4C[C@H]5CC[C@H]4C5)cc3n2)s1 102649205 FMEAUWKTIKVAJF-RZLSGREXSA-N 462.541 5.594 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(C(F)(F)F)c2)C(=O)N1c1ccc(Cl)cc1 102765906 IDXWPVHIESARKE-PCCBWWKXSA-N 472.850 5.410 0 40 JKAB COc1ccc(/C=C2/S[C@H]3NC(c4ccc(OC)cc4)=C[C@H](c4ccccc4)N3C2=O)cc1 104828408 AZXAFSRFEDFGJP-NJKQBUHASA-N 456.567 5.289 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1OC 106700525 BFHCNUBFOFHFNA-NLLJVSSUSA-N 466.386 6.416 0 40 JKAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 106715541 DTOPIAQAZZKNLU-ZDLGFXPLSA-N 466.342 5.172 0 40 JKAB C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc[nH]1 108823457 LGUVWFPADBSLJV-XLAORIBOSA-N 454.571 5.297 0 40 JKAB Cn1ccnc1SCC(=O)N1C[C@@]2(CC[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)OC1(C)C 118916283 LIZKCSLUUVROPR-FAQLFNASSA-N 499.765 6.279 0 40 JKAB COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]23)ccc1OCc1ccccc1 169706880 WMYNNKDBHMSULI-KDAIUHROSA-N 451.613 5.676 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1Cl 197490574 OMCIGTCKUBAQTN-UHFFFAOYSA-N 487.065 5.521 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C1=O)Nc1ccccc1 214677015 FJAMIAKOGVRBSR-YZSQISJMSA-N 494.572 6.094 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222550211 DKCYFINKBQUIBX-MHZLTWQESA-N 472.629 5.095 0 40 JKAB CC(C)CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223073131 ZVDBIJYIZGHVIS-HHHXNRCGSA-N 477.048 5.685 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C)cc2Br)o1 223073193 OLWVHSJIRFLJAL-YADHBBJMSA-N 486.435 5.422 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 223099543 WZTOWICEMSPRME-UHFFFAOYSA-N 489.062 5.985 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1 223271647 ZBOQBDWGKTUEDB-RUZDIDTESA-N 481.061 5.517 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 223311243 YEWVHMKUWYOWIU-KCWPFWIISA-N 472.629 5.237 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 223327794 JSTNMZZJQHCYEG-GOSISDBHSA-N 493.475 6.003 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1Cl 223403097 CXIUUGDEQVLMCB-RPBOFIJWSA-N 460.002 6.476 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 223407405 HANKURUYTITYSU-ATIYNZHBSA-N 493.047 5.582 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2cccc(Br)c2)cc1 223567419 VLNXMISTFBIXBW-UHFFFAOYSA-N 495.483 5.284 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)cc1C 223706223 PCRXJONQEFFOMY-WNCULLNHSA-N 490.619 5.376 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223813718 PJICYFPVVQFPSW-GOSISDBHSA-N 493.500 6.011 0 40 JKAB Cc1nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)c(Cl)cc1Br 223913564 YEGIDLCERRYPDC-UHFFFAOYSA-N 471.207 6.206 0 40 JKAB Cc1c(Br)cnc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)c1Cl 223914366 GGUQRVJRCYANKZ-UHFFFAOYSA-N 471.207 6.206 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 223963438 OYHWCANFYAMFOF-GOSISDBHSA-N 477.432 5.629 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 224284439 ZNYHHYNYSXVWGE-QHCPKHFHSA-N 459.055 5.439 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 224343541 HRGPJYYIGFBTMT-JWQCQUIFSA-N 492.570 6.631 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(CC)cc3)o2)cc1 224348296 FCXJGTWVRAEULW-KAYWLYCHSA-N 469.610 6.480 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 224447331 DYBGTVXQWBTEAG-XMMPIXPASA-N 497.010 5.413 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 224489269 KHHKLKKBFQWKPC-QFIPXVFZSA-N 465.396 5.541 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 224548957 FNXHHIOGGHYNJC-LOSJGSFVSA-N 476.001 6.489 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 224590651 FMDYRJXKSDBAIO-QFIPXVFZSA-N 463.043 5.164 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224605020 HSFYYMMDLFQUOQ-DEOSSOPVSA-N 473.082 5.482 0 40 JKAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2C)cc1 224687915 KREWLSJRKXGYBC-FTJBHMTQSA-N 454.599 6.181 0 40 JKAB Cc1ccccc1CN(C(=O)CSc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224768073 ZOUZPWDGANZJAH-AREMUKBSSA-N 495.088 5.905 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 224863396 PSYLUNQZQPVSIE-RUZDIDTESA-N 483.439 5.701 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 224903363 RMZJRFJLXQNEPW-AREMUKBSSA-N 495.088 5.738 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c1 224907339 VHXJYPHIUPXWCO-DQEYMECFSA-N 458.562 5.506 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 224967057 PYRLZSVBCBYGMJ-NDEPHWFRSA-N 472.604 5.457 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cn2)N1CCCNc1ccccc1 225053771 PEYPUDDKVCVUQO-LOSJGSFVSA-N 489.048 5.395 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 225288045 UJWHYMFBTRUVNS-MHZLTWQESA-N 472.629 5.239 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1C1CCCC1 225527099 BBURETLJPHQXOR-KAYWLYCHSA-N 487.673 5.616 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 225616322 ITSGIMOMLJMYEV-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 225640748 BSFIBOLXNPBYGU-XMMPIXPASA-N 485.024 5.098 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225659412 LVVYDUILQOKZAQ-AVRDEDQJSA-N 462.993 5.197 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225729254 RDDPKCLFWWQDCB-MUUNZHRXSA-N 488.697 5.641 0 40 JKAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc21 225866861 PXAGZJMWVHWRNS-UHFFFAOYSA-N 465.600 5.427 0 40 JKAB COC(=O)/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1 226334107 YLAQOXWLPKUIAI-QPJJXVBHSA-N 463.098 5.363 0 40 JKAB COc1ccc(C(=O)n2c(N)c(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1OC 226819868 SNVZXFATGTWDGV-UHFFFAOYSA-N 484.339 5.488 0 40 JKAB COc1ccccc1CN(C(=O)COc1c(Br)cccc1C(=O)O)[C@@H](C)c1ccccc1 257241824 HZTRQMXOTNPFRE-KRWDZBQOSA-N 498.373 5.325 0 40 JKAB O=C(O)c1ccc([C@@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1CCc1ccc(F)cc1 257248904 JFTNQOAGRUNQSE-DEOSSOPVSA-N 466.940 5.264 0 40 JKAB O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257294383 QTVYDOBEESRJIJ-KRWDZBQOSA-N 465.912 5.733 0 40 JKAB O=C1O[C@]2(CCCN(Cc3ccccc3OCc3ccccn3)CC2)CN1c1ccc(F)cc1 257345018 ZZOUASVFGPHFLD-MHZLTWQESA-N 461.537 5.181 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 408574942 GULMTVIKFGAANW-UHFFFAOYSA-N 471.962 5.688 0 40 JKAB O=C(Nc1ccc(Cl)cc1)C(=O)Nn1c(C(=O)Nc2ccc(F)cc2)cc2cc(Cl)ccc21 408582794 XTZUFBLTZWRPGF-UHFFFAOYSA-N 485.302 5.048 0 40 JKAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C 408595801 OMCCGJSAUHTALS-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1cccc2ccccc12 408603230 BPINJFSDXYHIBM-UHFFFAOYSA-N 472.799 8.000 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)N1CCCCC1 408623036 OPBVLTNURVHDCZ-UHFFFAOYSA-N 461.798 5.382 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4cccc(Cl)c4)CC3=O)cc2)cc1C 408653731 FOKRKYABGBBKFJ-LJQANCHMSA-N 492.959 5.284 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(Cl)cc1 408669679 YCBWLAPLKGTTOJ-UHFFFAOYSA-N 466.921 5.423 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(C(=O)Nc5ccccc5)c4)c3)C(=O)[C@H]2C1 408677837 FFGWYPMFBTUUQA-DQEYMECFSA-N 479.536 5.037 0 40 JKAB CCN(c1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1)S(=O)(=O)c1ccc(SC)cc1 408702003 JDAHPITZTQRMAZ-UHFFFAOYSA-N 468.600 5.079 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3cccc4ccccc34)sc2c1 408748737 BYSQSENXAHXHIQ-WDIJOQRFSA-N 468.603 6.053 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)cc3s2)c(C)c1 408749380 GLSUMPOARUKEFR-MOPGFXCFSA-N 468.644 6.343 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(F)c1 408866149 GBHQKNFFIWNNFD-OYKKKHCWSA-N 497.975 6.693 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1Cl)C1c3ccccc3C2(Br)c2ccccc21 408918055 FPFMBCGEQPWYNX-ISQHLFTMSA-N 499.191 5.897 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 408972824 VXDNGQGVZCHCBO-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2c(F)cccc2Cl)cc1 409007222 VQFLBWHNLUFDHJ-UHFFFAOYSA-N 489.012 5.741 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)c(C)c1 409102370 ZASQLWJXSUTKPX-UHFFFAOYSA-N 477.033 6.498 0 40 JKAB Clc1ccc(-c2nnc(SCc3ccc4ccccc4c3)n2-c2ccc(Cl)cc2)cc1 409109038 ZZCHWWYSRTWOLU-UHFFFAOYSA-N 462.405 7.687 0 40 JKAB COc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2F)cc1 409109826 MCVPNTQWGUMNQM-UHFFFAOYSA-N 495.186 6.550 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2cc(C)ccc2C)cc1 409116897 NMGOVOQFODEZRT-UHFFFAOYSA-N 450.604 5.371 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CCCOc3ccccc3OC)c3ccccc23)C1=O 409135710 RWERJTZPCBTBKC-ULJHMMPZSA-N 464.587 5.955 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409138310 ZTXNPRURBIZUFY-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O 409223742 IRDGQNDFBAQQOE-XKZIYDEJSA-N 498.963 6.096 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@@H](c2ccc3c4c(cccc24)CC3)N1c1ccccc1 409326602 CMNKILYWBPKWDY-JGCGQSQUSA-N 466.584 7.304 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@H](c2ccccc2Br)N1c1ccccc1 409326656 DBAHVPKKJRQHKE-SANMLTNESA-N 469.382 6.815 0 40 JKAB O=C(Nc1ccc2ccccc2c1)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 409336144 MOGHXQZTNSOSLC-UHFFFAOYSA-N 478.602 7.884 0 40 JKAB Cc1ccc(CN(CCC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(F)c(Cl)c2)O3)cc1 585267731 QAAABRIXZSADQE-MUUNZHRXSA-N 495.978 5.841 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCC4(O)CCCCC4)cc3)CC2)c(C)c1 585273028 ONQPKJNTINMFCX-LJAQVGFWSA-N 467.650 5.173 0 40 JKAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3ccc(OCCCn4cc(C)cn4)cc3)CC2)c1 585273413 NRWSCBMYUXMIET-UHFFFAOYSA-N 484.040 5.028 0 40 JKAB O[C@]1(COc2ccc(Cl)c(Cl)c2)CCCN(Cc2cccc(OCCN3CCCC3)c2)CC1 585280759 SGIOEISNEFHAHC-AREMUKBSSA-N 493.475 5.264 0 40 JKAB Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C]1CC(CN2CCCC2)C1 1560410099 GIADPEYSLBWWRO-UHFFFAOYSA-N 452.582 5.145 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@H](C)C3)c(OC)c1 644120 OCZJWQVCKVVGKU-AWEZNQCLSA-N 468.550 5.534 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(COc3ccc4c(c3)CCC4)o2)sc2c1CCCC2 669299 LXHVXYUUWHYGNH-UHFFFAOYSA-N 451.544 5.327 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 960032 YBYSBVXYNRCLBH-UHFFFAOYSA-N 466.324 5.024 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 1224974 RNOZXAFFGQAMOG-UHFFFAOYSA-N 456.615 5.502 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C 1262238 BJICOCQELCUUNN-CMDGGOBGSA-N 453.329 5.696 0 40 JKAB Cc1cc2nc(-c3ccc(SCC(=O)Nc4ccccc4C(F)(F)F)nc3)[nH]c2cc1C 1329656 GHNVNTKDJYHSHQ-UHFFFAOYSA-N 456.493 5.991 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2SCC(=O)Nc2ccc(Cl)cc2Cl)cc1 1406199 WKJZCIGDQBBFCI-UHFFFAOYSA-N 497.425 5.534 0 40 JKAB CCOc1ccc(/C=C/C(=O)Oc2ccc3c(=O)c(Oc4ccc(C)cc4)coc3c2)cc1OCC 1915438 VVSXFRADOGGCQI-OQLLNIDSSA-N 486.520 6.310 0 40 JKAB C[C@H](Oc1ccc(Br)cc1Br)C(=O)Nc1cc(Cl)ccc1Cl 2061743 OHAMLDWDTKMXCU-QMMMGPOBSA-N 467.972 5.924 0 40 JKAB CCc1ccc(NCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1 2094000 PYHVMWAIYHLDLH-UHFFFAOYSA-N 455.212 8.054 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1ccccc1F 2257810 RFABZZIFJGPCDM-DHIUTWEWSA-N 460.509 5.838 0 40 JKAB Cc1ccc(-c2nn(CCC(=O)Nc3cccc(Br)c3)c(=O)c3ccccc23)cc1 2261122 LYOHEMTXPQFONR-UHFFFAOYSA-N 462.347 5.163 0 40 JKAB Cc1ccc(C(=O)Nc2s/c(=N\c3ccccc3)n(Cc3ccccc3)c2-c2cccs2)cc1 2290128 STIOJQZGXQWPCQ-ZIADKAODSA-N 481.646 7.120 0 40 JKAB Nc1c(C(=O)Nc2cccc(F)c2)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 2291786 KZGMFWCFBNEFPT-UHFFFAOYSA-N 465.410 5.566 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2cccc(Cl)c2Cl)cc1 2394875 HQVZJLHWRAGATG-UHFFFAOYSA-N 469.368 6.238 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(F)cc5)cn4c2C(=O)Nc2cccc(Cl)c2)CCCC3)cc1 2402164 DUIWPLMQHACBNS-UHFFFAOYSA-N 498.001 7.764 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)c(Cl)c1)N(C[C@H]1CCCO1)C3=O 2421357 IFDLMBCFZGQDQG-QVKFZJNVSA-N 458.341 5.441 0 40 JKAB CCc1c(C)sc2nc(SCC(=O)NCc3cccs3)n(-c3ccc(OC)cc3C)c(=O)c12 2652305 GDWUEBQDZHUTDK-UHFFFAOYSA-N 499.683 5.105 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1nc(-c2ccccc2)cs1 2655810 LCUWYRQUASIJRH-INIZCTEOSA-N 480.977 5.201 0 40 JKAB CCc1ccc(-c2nnc3c4cc5c(cc4n(Cc4cccc(OC)c4)cc2-3)OCCO5)cc1 2692220 QILBOZSJVCSFNF-UHFFFAOYSA-N 451.526 5.594 0 40 JKAB CSc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2ccccc2O3)c1 2713393 JKWKRMKDMOMMGS-UHFFFAOYSA-N 471.607 6.293 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)c(Cl)c4)cc3N2)cc1 3011533 SKMPMXALFJUSFZ-HKUYNNGSSA-N 464.875 5.766 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(OCC)cc4)cc3)cc2)cc1 3108178 SFJLQZXWAAWKRR-UHFFFAOYSA-N 494.591 6.579 0 40 JKAB Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2c(Cl)cccc2Cl)C(Cl)(Cl)Cl)cc1 3137210 KCYUHTMJGAFWTH-HNNXBMFYSA-N 485.651 5.715 0 40 JKAB O=C(Nc1ncc(Cc2ccc(SC(F)F)cc2)s1)c1ccc(C(=O)c2ccccc2)cc1 3195627 FFHGWLLUHKLPSA-UHFFFAOYSA-N 480.561 6.532 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Br)c3)nc3ccccc3c2=O)c(C)c1 3247763 XJDVLTJJVHBXTC-UHFFFAOYSA-N 494.414 5.496 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)Nc1ncc(Cl)cc1Cl 3261262 GXZIENAWQWYLPR-UHFFFAOYSA-N 498.338 6.242 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCCc3ccc(OC)cc3)c2c1C 3295310 GYQIJLJMUCSHLP-UHFFFAOYSA-N 493.654 6.132 0 40 JKAB CCOc1ccc(-n2c(SCc3cc(C(C)=O)c(OC)cc3OC)nc3ccccc3c2=O)cc1 3328695 KBMGOXJOAXGMQQ-UHFFFAOYSA-N 490.581 5.297 0 40 JKAB COc1ccc(C)cc1-n1c(SCC(=O)c2c(C)cc(C)cc2C)nc2ccccc2c1=O 3440784 XPCRQAYNYAJKPK-UHFFFAOYSA-N 458.583 5.603 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 6089978 NYEJEQQGLCRVCH-UHFFFAOYSA-N 461.587 5.536 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2-c2cccc(Cl)c2)cc1 6090021 YCEGDHLMQGGESY-UHFFFAOYSA-N 479.005 5.907 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCCc4ccccc43)cc2c1 6177923 RGCSJWMLCHZGDA-SANMLTNESA-N 468.605 5.179 0 40 JKAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Br)n1-c1ccccc1 6444126 VFDQYRLLARTWNF-QGZVFWFLSA-N 493.430 6.125 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3cccc(Cl)c3)c2c1 6844258 PEXWTVFHQDLKKM-UHFFFAOYSA-N 451.954 6.383 0 40 JKAB O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 8431651 AEYGMGPKRPEQOL-LZKSSZAGSA-N 495.837 8.084 0 40 JKAB C[C@]12CC[C@@H]3c4ccc(OCc5c(F)c(F)c(F)c(F)c5F)cc4CC[C@@H]3[C@@H]1CCC2=O 8762795 YICMAVKYWQMGFT-PEPOZSNSSA-N 450.447 6.386 0 40 JKAB biogenic COc1c(Br)cc(Br)cc1C(=O)Nc1cc(Cl)ccc1Cl 8832250 GKZUHROOLRHCPQ-UHFFFAOYSA-N 453.945 5.779 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc2c(Cl)cccc12 8835763 UVNKRZCZALHOHW-UHFFFAOYSA-N 493.938 5.475 0 40 JKAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1 8874884 AJXLHAVBYLPJDS-LJQANCHMSA-N 491.491 5.970 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 8900487 XOLIHBKOIHBPNO-UHFFFAOYSA-N 481.314 6.687 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3C(C)C)o2)cc1 8916238 VQWXIEZUUPYMFM-UHFFFAOYSA-N 493.370 5.504 0 40 JKAB Nc1c(C(=O)c2ccc(-c3ccccc3)cc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 9009265 KGUNSGOYFZNSRE-UHFFFAOYSA-N 482.608 8.111 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc(N(C)C)cc5)nc4c32)cc1 9016152 JGXZCNIEMHEDHE-AREMUKBSSA-N 499.574 6.305 0 40 JKAB Clc1cc(CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc2c1OCCO2 9056169 GVCKGPHIUFRDEP-UHFFFAOYSA-N 450.951 5.105 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1cccc(OCc2ccc(F)cc2)c1 9113213 WIPSNLPKZMRYOX-FYJGNVAPSA-N 452.279 5.512 0 40 JKAB Cc1cc(C)n2cc(CSc3nnc(-c4ccncc4)n3-c3cccc(Cl)c3C)nc2n1 9141635 KWDLYGAOLWGFGF-UHFFFAOYSA-N 461.982 5.243 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccccc1OCc1ccc(Br)cc1 9296161 PVWJDYWPTNZRIT-QNGOZBTKSA-N 485.447 5.761 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 9345201 HZBNEOBNROIFIH-BJKOFHAPSA-N 489.000 6.222 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N(C)Cc2ccccc2C)nnc1-c1cccs1 9368422 AUUNTCNUMILDTM-UHFFFAOYSA-N 464.616 5.064 0 40 JKAB COc1ccccc1C1=NN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)[C@H](c2ccco2)C1 9368713 LQRWCQXUIFSJPP-DEOSSOPVSA-N 480.955 6.908 0 40 JKAB Cc1ccc([C@@H](O)P(=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 9374614 CXJVPNVSOOKWQM-FPKJORFWSA-N 478.654 8.134 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cc4cccc(C)c4nc3Cl)C2)cc1 9404600 IUYCKPKNYJGZGJ-XMMPIXPASA-N 476.001 6.045 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)CCSc3ccccc3)c2)cc1 9444291 YZTJRDKYOQUABR-UHFFFAOYSA-N 477.007 5.270 0 40 JKAB O=C(Nc1ccc(-c2csc(NC(=O)c3ccc4ccccc4c3)n2)cc1)c1ccc2ccccc2c1 9446007 JABHIRNDONFFGC-UHFFFAOYSA-N 499.595 7.621 0 40 JKAB COc1cccc(-c2nc(CC(=O)N3CCC[C@@H]3c3nc4ccccc4s3)cs2)c1OC 9642149 XGXMIQJNNJDENZ-GOSISDBHSA-N 465.600 5.343 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1 9664175 VVJITDZFRSSOOV-UHFFFAOYSA-N 491.444 6.497 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3 9664182 OGDZZQCIADSGDH-UHFFFAOYSA-N 479.602 5.504 0 40 JKAB CCn1c(SCC(=O)O[C@@H](C)C(=O)c2ccc(OC(F)F)cc2)nnc1-c1ccc(Cl)cc1 9671781 ODMPXKRDCSVCQR-ZDUSSCGKSA-N 495.935 5.127 0 40 JKAB COc1ccccc1-c1nc2c(c(SCc3ccccc3Cl)n1)Cc1c(CO)cnc(C)c1O2 9673587 UFMHOTSHHVBNSN-UHFFFAOYSA-N 492.000 5.990 0 40 JKAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1cccnc1 9689916 APWVROYJGLADJF-OFVILXPXSA-N 497.668 6.089 0 40 JKAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-c2ccccc2)cc1 9743788 OTGVIWMTMMNOKT-PRAQEBQASA-N 477.564 5.151 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N[C@@H](C)c2cccc(Cl)c2)n1Cc1ccccc1 9790649 SDUPBMFHBRSETK-INIZCTEOSA-N 466.994 5.518 0 40 JKAB CCOC(=O)c1cc(NCc2cccc(OCc3ccc(F)cc3)c2)ccc1N1CCOCC1 9907735 XBMXLCGKRKIBRP-UHFFFAOYSA-N 464.537 5.030 0 40 JKAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 9949452 UNTNYHCQZSEYFM-UHFFFAOYSA-N 472.039 5.617 0 40 JKAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3ccc(F)c(Cl)c3)o2)CC1 10010483 QQBGORVZPQZRLL-UHFFFAOYSA-N 476.335 5.313 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1 10366411 CUHNZILXDIFGHE-UHFFFAOYSA-N 488.584 5.311 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CCC[C@@H](C)C2)cc1 10541471 RDRGZLJTLCXOFJ-JOCHJYFZSA-N 462.615 5.263 0 40 JKAB CSc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccco3)n2)cc1 12415720 NNFOYZMBRZSVCI-UHFFFAOYSA-N 462.556 5.102 0 40 JKAB CCOc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccc(OC(C)C)cc4)oc3C)c2C)cc1 12415980 JFOLZGCPLXKSAM-UHFFFAOYSA-N 476.533 5.082 0 40 JKAB Cc1ccsc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 12478061 FYUSTJYNSUDKEI-HSZRJFAPSA-N 470.635 6.023 0 40 JKAB COc1ccc(NC(=O)c2ccc(N[C@@H](C)C(=O)Nc3cc(Cl)ccc3OC)cc2)cc1 12554846 AOLYUVNZFDBBGO-HNNXBMFYSA-N 453.926 5.049 0 40 JKAB COc1ccc(-n2c(=O)c3ccccc3n3c(S[C@H](C)C(=O)c4ccc(Cl)cc4)nnc23)cc1 12590473 YHPIPLVYKHXEOD-OAHLLOKOSA-N 490.972 5.059 0 40 JKAB Cc1ccc(Sc2ccc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)cc2)c(C)c1 12598811 ISDPKYZPDIJMBC-NRFANRHFSA-N 479.045 6.599 0 40 JKAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCc3ccccc3)C[C@@H](c3ccccc3F)N12 12602896 DFQVQOKNCBBTCF-LXYWRUMBSA-N 483.587 5.441 0 40 JKAB biogenic,in-vitro O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 12632846 GMLHZUYMHDIQQC-QFIPXVFZSA-N 475.470 6.556 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Br)n2nc(-c3ccncc3)nc2N1 12633169 GBLLGAHJHYBPCU-OAQYLSRUSA-N 487.361 5.030 0 40 JKAB COc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)cc1Br 12658894 IZPXXIIYTSTTMF-BZZOAKBMSA-N 451.389 6.268 0 40 JKAB CCC(=O)N(c1nnc(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)s1)C1CC1 12675788 KYBSRXWHGBFPKP-LJQANCHMSA-N 456.568 5.055 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N(C)Cc1sccc1C 12689118 INQDFXYJVBOGSK-BUHFOSPRSA-N 457.599 5.649 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)N[C@H]3CCSc4c(F)cccc43)C2)c2ccccc12 12764629 WRSXBZKWRNVPNV-HXOBKFHXSA-N 478.589 5.193 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)Cn1c(S)nnc1-c1ccc(Cl)cc1 12797055 DFPGXTIECJVSTO-UHFFFAOYSA-N 457.043 5.160 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(Cl)c2)cc(-c2nc3ccccc3s2)c1O 12843208 YTICYPDITYMHCC-UHFFFAOYSA-N 453.976 5.758 0 40 JKAB O=C1[C@H](c2cccc(Cl)c2Cl)CC(c2ccc(Cl)cc2)=NN1Cc1cccc(Cl)c1 12956862 OPFQGCGDCKKLNZ-IBGZPJMESA-N 478.206 7.221 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C 13134044 VKVKMUNLOJTFBN-PFKNGNAYSA-N 488.028 5.600 0 40 JKAB Cc1sc2nc(S[C@@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n(C(C)C)c(=O)c2c1C 13134623 QAWNFDZYUYBTHC-GOSISDBHSA-N 487.622 5.108 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)c1 13145757 UKOVGVNBGDVTJP-SFHVURJKSA-N 474.561 5.454 0 40 JKAB COc1ccc2[nH]c(C)c(CCN(Cc3ccncc3)C(=S)Nc3ccccc3OC)c2c1 13283410 YQCCMQUQNZUFHT-UHFFFAOYSA-N 460.603 5.330 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498507 DTTQYPDXNLVUGI-SANMLTNESA-N 488.611 5.477 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC(C)(C)C)c3ccc(F)cc3)cc12 13502617 TUKSKCPLPIGFNQ-UHFFFAOYSA-N 464.566 5.096 0 40 JKAB COc1ccc(Cn2nnnc2[C@H](c2cccc(C(F)(F)F)c2)N2CCCc3ccccc32)cc1 13561750 UTBLGHIVMJOXEZ-DEOSSOPVSA-N 479.506 5.291 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N1CCCc2ccccc21 13632096 IMLDULSXCKTVIN-UHFFFAOYSA-N 475.397 5.168 0 40 JKAB CSc1nc(SCCN2CCCCC2)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 13770475 FDKUBHKRRBBKKP-UHFFFAOYSA-N 472.749 6.227 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OCC)c(OC)c2)N2NC=NC2=N3)cc1 13811118 LFMBLQPIDQGMHY-NSOVKSMOSA-N 496.567 5.297 0 40 JKAB Cc1ccc(N2CCN(c3nc(-c4ccccc4)c4cc(Br)ccc4n3)CC2)c(C)c1 14086855 ONKRIVXQBYYYNF-UHFFFAOYSA-N 473.418 6.003 0 40 JKAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 14088076 WZRCDKVPJNFFKG-UHFFFAOYSA-N 457.770 5.085 0 40 JKAB Cc1c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cccc1-c1nc2ccccc2o1 14269813 HMZJFRFTGVBRMO-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 14273364 BDVFSEOLALUOOK-UHFFFAOYSA-N 466.006 5.033 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1 14274337 SVJAAMKGQIPVKB-UHFFFAOYSA-N 488.421 6.406 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3cccc4c(Cl)cccc34)nn12 14274682 ATSYQVLKQZTGNL-UHFFFAOYSA-N 478.990 5.095 0 40 JKAB CCCCN1C(=O)N(c2cccc(Cl)c2)[C@@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C 15134421 FUAGUIQTWSKTLA-IBGZPJMESA-N 465.381 6.064 0 40 JKAB C[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1 15947677 XFLCFVRGFDABGL-UPCLLVRISA-N 474.626 6.819 0 40 JKAB Cc1c(CCC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c(=O)oc2c(C)c(OCc3ccccc3)ccc12 15954751 XWJHVXOLYFNZRI-YUDQIZAISA-N 489.612 5.075 0 40 JKAB biogenic Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(-c4nc5ncccc5o4)c3C)o2)cc1Cl 16346796 PZDCANSWWUZVMR-ACCUITESSA-N 469.928 7.072 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 16479561 FITHKKPQDVFVDB-UHFFFAOYSA-N 482.911 5.188 0 40 JKAB C[C@@]12CC3CC(NCc4cc(Br)ccc4OCc4ccccc4Cl)(C1)C[C@](C)(C3)C2 16605902 CTZABRGAIMBVKQ-WNPZUFKQSA-N 488.897 7.520 0 40 JKAB Cc1ccccc1NC(=O)Cn1nc(-c2ccc(Br)cc2)n(-c2ccccc2)c1=S 16769222 WQFKQQYIPUWHDF-UHFFFAOYSA-N 479.403 5.780 0 40 JKAB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)nc1-c1ccccc1 16837139 UZVNWHKRQXHNFJ-UHFFFAOYSA-N 463.584 5.196 0 40 JKAB FC(F)(F)c1cc(-c2ccccc2)nc2c1c(-c1ccc(Br)cc1)nn2-c1ccccc1 18173633 FVOQPZQVWHLFSB-UHFFFAOYSA-N 494.314 7.536 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc2F)cc1 19856819 JOPMLRDIJIKWII-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB Cc1cc(C)cc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)c1 20038774 YFTGDULSAKGIOA-SANMLTNESA-N 464.631 5.402 0 40 JKAB Cc1ccc(CN(C)C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 20050378 VJCMEICKSCKJCY-UHFFFAOYSA-N 498.648 5.971 0 40 JKAB CC(=O)N1CCc2c(sc3nc(SCc4ccccc4)n(-c4ccc(C)c(Cl)c4)c(=O)c23)C1 20132292 AWNMBEMTVFHFHP-UHFFFAOYSA-N 496.057 5.606 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2cccc(C(F)(F)F)c2)cc1 20235900 ZBEPTLKEZMRJAE-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c(C)c1 20456046 SVYYAZWTZGQYAS-LJQANCHMSA-N 471.022 5.414 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)c1 20528893 SIVGCCKEADINFB-UHFFFAOYSA-N 472.029 5.466 0 40 JKAB CCOc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(Cl)cc2)cc1 20970334 QNGMXYOAQCSDIG-XMMPIXPASA-N 458.949 6.016 0 40 JKAB CCOc1cc(-c2nnc(S[C@H](C)C(=O)N3CCCc4ccccc43)o2)cc(OCC)c1OCC 21225909 DLRKRKKZUSBKIQ-QGZVFWFLSA-N 497.617 5.393 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nc3ccccc3c(=O)n2C(C)C)c2ccccc2)c1 21366136 CBCVAMIGZQUFOF-DEOSSOPVSA-N 457.599 6.066 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3cc(C)cc(C)c3)CC2)cc1 21576738 FSMXDETVHOXHET-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1cccc2ccccc12 21580222 FJQAPKBGONYJMV-UHFFFAOYSA-N 452.539 5.519 0 40 JKAB Oc1c([C@H](c2cccs2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ncnn12 22031032 DEDJATAZLLMICP-QHCPKHFHSA-N 487.654 5.055 0 40 JKAB CCOc1cc(CNCc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1F 22076763 UNAAPQUNEOYFKN-UHFFFAOYSA-N 474.370 5.864 0 40 JKAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1 22273886 VHPUTEROPOQMSG-UHFFFAOYSA-N 498.648 5.728 0 40 JKAB CCc1ccc(N2C(=O)C3=C(C2=O)[C@H](c2ccc(C(C)C)cc2)Nc2ccccc2S3)cc1 22536632 RWHAMOKATOEQNO-VWLOTQADSA-N 454.595 6.459 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1sc2ccccc2c1Cl 22537368 CFXBVPAORJPTNZ-UHFFFAOYSA-N 455.391 7.737 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)cc1Cl 22579775 HJUNQHLRHHTLGE-UHFFFAOYSA-N 467.934 5.298 0 40 JKAB CCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(Cc2ccccc2)C3)cc1 23153719 UQODSLFLVAKNMD-UHFFFAOYSA-N 492.641 5.914 0 40 JKAB CCc1ccccc1N(C(C)=O)c1nc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)cs1 23989374 CAOMKPUIKRRAIO-HXUWFJFHSA-N 476.671 6.379 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-n1cccc1)Nc1cc(C(F)(F)F)ccc1Cl 27546178 NKUGAARTMJXZSJ-UHFFFAOYSA-N 483.928 5.523 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)N1CCN(c2cccc(Cl)c2)CC1 27546843 BINDFXPJZGBRDW-NDEPHWFRSA-N 499.014 5.024 0 40 JKAB Cc1ccc(CN2CCN(c3cc(-c4ccccc4)nc4c(-c5ccccc5)c(C)nn34)CC2)c(C)c1 27585058 XSPPAPAKHNMURH-UHFFFAOYSA-N 487.651 6.311 0 40 JKAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 30835503 IZWKCVNSGRCAAI-UHFFFAOYSA-N 464.587 5.147 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1ccc(OCCSc2ccccc2)cc1 30853022 NOEZWRSVWHXDGQ-UHFFFAOYSA-N 489.378 6.023 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCOc2ccc(Cl)cc2)CN1c1ccc(Cl)cc1 31903660 XSIWHEVBHCBMTK-KRWDZBQOSA-N 466.368 5.943 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)cc1 32101293 WUQZJOMQWXZVDT-HXUWFJFHSA-N 469.301 5.248 0 40 JKAB CC(=O)Nc1ccccc1SCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 32124757 GCUGXQJKKGAJRL-UHFFFAOYSA-N 493.654 5.246 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc(Cl)c3)cc2s1)Nc1ccccc1F 33000556 UNHXWOQHPHJUCA-UHFFFAOYSA-N 471.966 6.072 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)Nc5ccc(F)cc5)cc4s3)cc(=O)n2o1 33267274 LJCSGYUDQKACPI-UHFFFAOYSA-N 481.534 5.281 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2c(-c3ccccc3)cn(C)c2c(=O)n1C(C)C 33273912 HNDRAAXHVJAMGW-UHFFFAOYSA-N 476.602 5.031 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3cccc(Cl)c3)cc2Br)cc1C 33710817 GKICZBFSUAWSKO-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 35031512 MYBALPAZTSJIAM-GDZXGLFHSA-N 464.694 5.232 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(OCc3ccccc3)cc2)N1Cc1cccnc1 38609907 BVFNBIXVFFOGAU-GDLZYMKVSA-N 488.547 5.502 0 40 JKAB CC(C)n1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cc2ccccc2o1 39766226 BPFFPPHHNHUNMT-UHFFFAOYSA-N 450.608 5.449 0 40 JKAB NC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)c2c(sc(C(=O)c3ccc(Cl)cc3)c2N)N1 40486464 NTNSGLMYWDMQQX-UHFFFAOYSA-N 493.032 5.651 0 40 JKAB CCc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3o2)cc1 59294599 DQFNWICYHNZKLD-SAPNQHFASA-N 493.588 6.844 0 40 JKAB NC(=O)[C@@H]1CCCN(Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)C1 62625750 NQNGRZICNMXYTL-HXUWFJFHSA-N 481.518 5.322 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1scc(-c2ccc(Cl)cc2)c1-n1cccc1 64872364 QENFJEOLWZRUTB-UHFFFAOYSA-N 470.981 7.904 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)cc1Cl 67216570 AAZPULRWXHVRTP-UHFFFAOYSA-N 492.409 5.493 0 40 JKAB COc1ccc(-n2cc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c3ccccc3c2=O)cc1OC 67245227 YYFYNCRIZVQPFA-UHFFFAOYSA-N 493.441 5.744 0 40 JKAB CN1c2ccc(Cl)cc2-c2nc(SCc3ccc(F)cc3Cl)ncc2S1(=O)=O 67260126 ITIRAZUQGZHBPM-UHFFFAOYSA-N 456.351 5.020 0 40 JKAB O=C(NCc1ccccc1C(F)(F)F)c1ccc(Oc2nccnc2N2CCCCC2)cc1 67323965 WIBSXWKLAFLBJR-UHFFFAOYSA-N 456.468 5.208 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(C)C)c(Br)c1 67689895 LHIIMBFACCQVCO-UHFFFAOYSA-N 480.453 5.306 0 40 JKAB COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)c1nnc(C)o1 68711586 CXHXNWXGLIGDQF-GOSISDBHSA-N 499.596 6.067 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F)c1cnc(Cl)c(Cl)c1 69643792 PPMQTNXOQRCGJD-UHFFFAOYSA-N 472.225 6.051 0 40 JKAB CC(C)C[C@@H](NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1nc2ccccc2[nH]1 89821031 KSHAXHMTHWVVTN-MJGOQNOKSA-N 476.524 5.288 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1Cl 100845480 UEOMMGWREDPZEA-FSSWDIPSSA-N 497.776 5.462 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(OC(F)(F)F)cc4)[C@@H]3C2=O)cc1 101200694 CPVCJMVMLUVMEX-ZRBLBEILSA-N 498.457 5.035 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)c(C)c1 101231931 PZQIEIGSQXECJF-ZLNRFVROSA-N 466.459 5.373 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)N[C@@H]5CCC[C@H](C)[C@@H]5C)(C4)C2)C3)cc1C 101920830 NRKYBNCARJVBNI-GJUJECRCSA-N 451.651 5.626 0 40 JKAB C[C@@H](C(=O)N1c2ccccc2[C@@](C)(c2ccccc2)CC1(C)C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 102676429 HYBFQIXAQRMZGS-NZIJPQOOSA-N 458.602 5.072 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1C 102700123 VKVKBVQYPQPHFH-DNVJHFABSA-N 477.358 5.117 0 40 JKAB O=C1[C@H]2[C@@H](c3ccc(F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 105906499 YZAWMMKIZCUHBP-PWRODBHTSA-N 490.840 5.549 0 40 JKAB COc1cc(CNc2ccc(F)cc2)cc(Br)c1OCc1cccc(Cl)c1 107017467 DPCNDVHSKYUPMO-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(C(=O)O)cc2)cc1C(=O)c1ccc(C)cc1 144555112 BUGXGZOGQGUTBC-UHFFFAOYSA-N 482.330 5.338 0 40 JKAB CCOP(=O)(OCC)C(F)(CCS(=O)(=O)c1ccccc1)P(=O)(OCC)OCC 198894266 BETLIOBZUYDUKA-UHFFFAOYSA-N 474.424 5.006 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C1=O)Nc1ccccc1 214690343 ZDLWPMUXLZIOPA-LPYMAVHISA-N 496.947 5.733 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1Cc1ccc(F)cc1Cl 215143720 WDIOPCHLDOLVTQ-SSDVNMTOSA-N 471.912 6.434 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4c(F)cccc4Cl)C3=O)cc2)c1 215269832 SOMZQBMXVYTELG-YDZHTSKRSA-N 467.949 6.603 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4ccccc4c3)ccc2C)c(C)c1 222771938 YOVVJZXNWPVSEO-UHFFFAOYSA-N 458.583 5.496 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 222951543 DHEJRKKXABPRAB-ZEQRLZLVSA-N 453.055 6.224 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)c(C)c1 223240271 KHADWIXLYDIIBC-IRXDYDNUSA-N 495.845 5.122 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 223315386 HWQNLFMYCAKYCS-GOSISDBHSA-N 495.447 5.495 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 223331479 ZRRDUDRMUZNBIK-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 223402242 HVZKHRJLBBDKDG-JOCHJYFZSA-N 473.057 5.738 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223418097 QGOLPSOHWFUJEL-SVBPBHIXSA-N 474.674 6.186 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 223455323 XAQUOPYOGGIZEQ-AREMUKBSSA-N 478.633 5.144 0 40 JKAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccccc1Cl)c1ccccc1 223485742 LSYQSUARNZXRDD-DEOSSOPVSA-N 452.957 5.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223603223 CGBNHEVCJKRRHI-AMGIVPHBSA-N 477.048 5.827 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 223678109 CPYWONQSYVXSFH-QFIPXVFZSA-N 479.061 5.477 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 223730305 LMOPUNRAHDWQFA-DEOSSOPVSA-N 480.630 5.083 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223876740 VRJREYNPXDIZNO-GFCCVEGCSA-N 462.204 5.396 0 40 JKAB COc1ccc(CN(C(=O)CSCc2cc(C)cc(C)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224047350 FCWXNBJPOCSPTJ-OAQYLSRUSA-N 468.663 5.021 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)cc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224256374 FIUCYRPDQWFFLQ-HHHXNRCGSA-N 486.656 5.545 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](CC)C(=O)NC2CCCC2)cc1 224359142 BNTPEZAUYHBRIX-VWLOTQADSA-N 455.042 5.701 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c1 224376729 CQAKYILCAOZLMA-SXOMAYOGSA-N 468.626 6.181 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224618683 WYMWESUETDYYPT-RPWUZVMVSA-N 461.974 6.186 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 224632809 WLNADNNIZWNMRE-KRWDZBQOSA-N 451.394 5.094 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1COc1ccc2ccccc2c1 224643548 UJLPTFGSLTULND-UHFFFAOYSA-N 455.510 5.856 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 224736306 VEGAUJAODMUZJB-HSZRJFAPSA-N 495.516 6.445 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224757254 AHKIIMPZNQNFEA-IBGZPJMESA-N 485.466 5.420 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 224857702 UDGSZJDMHVJIKT-RUZDIDTESA-N 494.657 5.392 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224861130 PNUFORRPLIMYHG-LJAQVGFWSA-N 498.667 5.690 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)o1 224882900 RQNJUALVQUPYEK-RPWUZVMVSA-N 496.419 6.840 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 225192609 YIWWMMPHXLRKRA-JOCHJYFZSA-N 460.593 5.681 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225236670 OZPZAQDZXJAKOO-VXKWHMMOSA-N 460.593 5.680 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 225311361 XNMGEPXZMKVBKU-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225377503 STOXDXDQGGCQQZ-SJORKVTESA-N 497.488 5.567 0 40 JKAB CC[C@@H](CNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)Cc1ccccc1 225632721 JBIOMMAGHXFMSW-OAQYLSRUSA-N 458.671 6.770 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225664838 QQKHQYNOCZIGMC-OPAMFIHVSA-N 499.479 6.088 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225760652 PMUONALBGZWRQP-LJAQVGFWSA-N 470.657 5.567 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)C1 225982287 GUFUFHIPFKUPCK-QFIPXVFZSA-N 492.737 5.502 0 40 JKAB CC[C@](C)(CCC[C@H](C)CC[C@H](C)C(C)C)CC[C@H](C)CC[C@H](C)[C@H](C)CC[C@H](C)C(C)C 245204878 IPOYIHFVRGSVFE-VGDDKIAYSA-N 464.907 11.822 0 40 JKAB Cc1cc(C(C)C)cc(OCC(=O)O)c1-c1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)n1 257277057 NWGVBXVTANBUEI-UHFFFAOYSA-N 474.988 6.814 0 40 JKAB Cc1ncsc1-c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)ccn1 257287744 PRIBBSJOBXAAAG-LJQANCHMSA-N 479.005 5.766 0 40 JKAB Cc1cc(OC[C@@]2(CC(N)=O)CCCN(C(=O)c3c(Cl)cccc3Cl)C2)ccc1Cl 257322499 WGFAFVMAILIBOI-JOCHJYFZSA-N 469.796 5.132 0 40 JKAB COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(OC)(OC)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 257349988 TYQHGEKPIMDGRE-METUTDSDSA-N 492.697 5.765 0 40 JKAB COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(Br)c1OCc1ccc(C)cc1 408553278 NLHWLMLEKJRJJF-UHFFFAOYSA-N 476.370 6.751 0 40 JKAB O=C(O)/C(=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1)Sc1nc2ccccc2[nH]1 408632043 CTOLYSWTJSLADH-MTJSOVHGSA-N 471.365 6.667 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408635041 XCUBSPFAUMKGML-YVLHZVERSA-N 492.771 6.910 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc(C)c3C)cc2)cc1C 408644668 HQBVMAURAIUUIZ-UHFFFAOYSA-N 488.584 6.003 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(Cl)cc2)cc1 408696621 CPXPMQIVQTWZDP-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704480 OAQJBAGKIFALTK-VWLOTQADSA-N 466.990 5.684 0 40 JKAB O=C(CSCc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408927100 YADIVUHJXOBRHE-UHFFFAOYSA-N 497.041 6.166 0 40 JKAB COc1cc([C@@H]2NC(SCc3c(C)cc(C)cc3C)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408989760 LXNYBTBZEMFMLW-NDEPHWFRSA-N 499.680 6.775 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccc(C)cc2)cc1 409025133 RBVUVMWWMWGSPY-UHFFFAOYSA-N 492.732 5.094 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2cc(Cl)ccc2C)cc1 409029019 XHFFTKQPTKVUJO-UHFFFAOYSA-N 481.376 5.583 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1cc(Br)ccc1OCc1ccccc1F 409108672 YIIXIOXDFJYQOO-ZDLGFXPLSA-N 492.266 6.679 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)cn(Cc3ccccc3F)c12 409133791 RZESRXRTJBBYOV-ONUIUJJFSA-N 484.596 6.670 0 40 JKAB C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21 409141958 JVODRTOPIOZPOG-OYADDEIPSA-N 459.571 5.283 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OCC(C)C 409164487 JGRDYBCIKUTULQ-JMIUGGIZSA-N 474.966 5.058 0 40 JKAB COC(=O)c1cccc(-c2ccc(/C=C3/SC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c1C 409195680 VAZJDWJNLSGFEQ-UDWIEESQSA-N 453.903 5.936 0 40 JKAB COc1ccc(-c2sc(NC(=O)CCC(=O)c3ccc(C)c(C)c3)nc2-c2ccccc2)cc1 409196733 WTEWWLQKPUSWMI-UHFFFAOYSA-N 470.594 6.704 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccccc4F)c(Cl)c3)C2=O)c1 409233619 GUXWFQCXIZDMDI-WSDLNYQXSA-N 485.342 6.113 0 40 JKAB CSc1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 409269658 LGMXFAGWPPBEHW-UHFFFAOYSA-N 468.644 5.674 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 409315886 OWXFVVCLQQPRHX-UHFFFAOYSA-N 485.049 6.133 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(Br)c2)cc1 409372656 ZSDBUDBVHQHPMN-UHFFFAOYSA-N 467.407 6.258 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 409380918 JXJRNGYOXOTRNS-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccccc3)ccc2O1 585266590 FBYQLECGHIQYTC-MHZLTWQESA-N 481.951 5.533 0 40 JKAB CCc1c(C(=O)N2CCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)[nH]c2ccc(F)cc12 643553316 LDRFZAWWRYUKPS-UHFFFAOYSA-N 491.651 6.855 0 40 JKAB COc1c(C)cccc1C(=O)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643566960 MTKFBXGXHFZBQI-IZZNHLLZSA-N 469.629 5.495 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2-c2ccccc2)c(C)c1 649292 JQZNGPBMRVQXPZ-UHFFFAOYSA-N 475.593 5.675 0 40 JKAB O=C(NC[C@@H]1CCCO1)[C@@H](c1cccs1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)C1CCCC1 885872 HBRNDEAZLXQRJO-SQJMNOBHSA-N 477.630 5.165 0 40 JKAB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1-c1ccccc1 886960 WNUAAWVGGVBGRB-UHFFFAOYSA-N 457.603 5.616 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc4c(c3c2)CCCC4)cc1 944530 UVHBDBMSUVNDMS-UHFFFAOYSA-N 488.609 6.040 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2C)c1 1331603 PZPLCIGHWJIDMT-MUUNZHRXSA-N 484.621 5.699 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2 1331853 CYPOPIOYODKCNN-MHZLTWQESA-N 484.577 5.110 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2cccs2)cc1 1333482 GAOFESGOOKWEGQ-QHCPKHFHSA-N 452.576 5.182 0 40 JKAB Cc1ccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1 1365070 OAFXHUHXSWLREK-QHCPKHFHSA-N 459.571 5.366 0 40 JKAB COc1ccc(Cl)cc1N(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCCC1)c1cccs1 1365898 ZSBVDHGRMGLGRB-GOSISDBHSA-N 474.932 5.496 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc(Cl)c1OCc1ccccc1Cl 2061443 XYNVKLRTURCEGE-JAIQZWGSSA-N 472.299 6.065 0 40 JKAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCCC2 2082085 VZGGWBVHDFDVAZ-OAHLLOKOSA-N 450.000 5.950 0 40 JKAB O=C(c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1 2083970 NVHULWRNWRJLHC-UHFFFAOYSA-N 496.825 6.824 0 40 JKAB CCOc1c(Br)cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 2164692 DRONTCDORAQJIF-SXGWCWSVSA-N 468.756 5.751 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc45)[C@@H]3C2=O)cc1 2201712 ROOIBETVYZGEJE-VJGNERBWSA-N 464.521 5.290 0 40 JKAB CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)cc2oc1=O 2351642 NJMZGYDNNVULLN-UHFFFAOYSA-N 469.748 6.136 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1ccc(F)cc1 2407813 QGEJFSRUSGWNIK-FQEVSTJZSA-N 474.326 5.055 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccccc2Cl)cc1 2450532 RZWKTFLTUQOBLH-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB Cc1ccc(NC(=O)CSCc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)cc1C 2616053 DPWPCSZWKSYLLL-UHFFFAOYSA-N 470.019 5.794 0 40 JKAB Cc1nc(S[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)c2c(C)c(C(=O)O)sc2n1 2655195 HVSBWETXVCJPLJ-VIFPVBQESA-N 455.483 5.144 0 40 JKAB O=C(O[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc(F)cc1F 3284263 SURXGIPZDHOZGO-IBGZPJMESA-N 469.793 6.174 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\Nc3nc4ccccc4nc3N3CCCC3)c3ccccc3C2=O)c(C)c1 3371640 FQRDZCVYXMKEEP-NKFKGCMQSA-N 489.579 5.487 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1 3604144 XRVFLRFTBXCXLR-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CC(=O)O[C@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@H]3[C@@H]2C(=O)C(=O)O)C(=O)C1 3850223 FTPHYMQNLZPNKG-BHWUQWKGSA-N 490.681 5.852 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(Cl)cc3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 6282785 UHGDTCFJHLITHK-UHFFFAOYSA-N 492.044 5.310 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(-c4ccc(Cl)cc4)cc3)c3ccccc3n2)cc1 7060167 FKEVFGPUECFUCR-UHFFFAOYSA-N 464.952 7.483 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)c(Cl)c3N2)cc1 8444690 JXJWWDOCIQRZSZ-ZWKOTPCHSA-N 462.903 5.777 0 40 JKAB Cc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 8755940 GZVLWMOCGQGJRL-FQEVSTJZSA-N 459.977 5.988 0 40 JKAB C(=C/c1nc2c(Oc3ccccc3)cccc2c2c1CCS2)\c1ccc(OCc2ccccc2)cc1 8762100 KFNDTFYYAQLJFY-KNTRCKAVSA-N 487.624 8.425 0 40 JKAB FC(F)(F)c1nc2cc(Cl)c(Cl)cc2nc1Oc1c(Cl)cc(Cl)cc1Cl 8782105 PVLMPIRXGPECEP-UHFFFAOYSA-N 462.469 7.708 0 40 JKAB O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCS[C@H]1c1ccc2c3c(cccc13)CC2 8834523 XGAFQKQHNUKNCR-MHZLTWQESA-N 457.620 6.042 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC 8845462 AIMDOYLKLGUIRJ-HHHXNRCGSA-N 484.556 5.110 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)nnc1-c1cccs1 8901591 XPXUTELXCZMCHC-IBGZPJMESA-N 477.615 5.398 0 40 JKAB CCCCC(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(C(=O)c2cccc(OC)c2)c2ccccc21 9186548 RRKXSXSERLLVJC-IDISGSTGSA-N 456.586 6.399 0 40 JKAB Cc1ccccc1OCc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@@H]3c1ccco1 9187139 UBYIBFCRHLPRKE-DEOSSOPVSA-N 490.523 5.385 0 40 JKAB CCOc1cc(-c2noc(CCCC(=O)Nc3cccc(C)c3C)n2)cc(Br)c1OC 9206594 KGGHLMKUFRCKNJ-UHFFFAOYSA-N 488.382 5.485 0 40 JKAB COc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(Br)c1OCc1ccc(F)cc1 9236158 CHHUMCYPTGWEPJ-UHFFFAOYSA-N 455.283 5.079 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nc(C(F)(F)F)nc3ccccc23)c2ccccc2)c1 9335820 QZPIHGCOZWKVRO-NRFANRHFSA-N 481.499 6.323 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1 9337241 HGKHSEDFZWUPEH-FQEVSTJZSA-N 491.638 5.141 0 40 JKAB O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2)c1ccccc1I 9363789 JAVIMLCJABQGFT-UHFFFAOYSA-N 481.746 5.129 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)c3nnc(-c4cccs4)o3)n2CCc2ccccc2)cc1 9587772 DVERWNSDLHHVMV-QGZVFWFLSA-N 489.626 6.161 0 40 JKAB COc1cc(OC)cc(C2=NC3(CCC(C)CC3)N=C2SCC(=O)Nc2ccccc2)c1 9599260 ZPQXUNVFFRKARJ-UHFFFAOYSA-N 451.592 5.183 0 40 JKAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 9631181 PQSSFQXWTFWPNL-UHFFFAOYSA-N 494.425 5.310 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nc(-c3ccccc3Br)n[nH]2)c2ccccc2)c1 9797994 KMDAERAQDKHMQE-OAQYLSRUSA-N 493.430 6.323 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc4ccccc4c3)nc3ccccc3c2=O)cc1 9845833 STDNJBSIFSCXMX-UHFFFAOYSA-N 467.550 5.278 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(Cl)cc1 9856031 AAMAANUBUDKXPH-UHFFFAOYSA-N 474.944 5.232 0 40 JKAB Cc1ccc(Nc2nc(NCC(=O)Nc3ccc(Cl)cc3)nc(Nc3ccc(C)cc3)n2)cc1 9908045 PXGNXVWYYQMEOD-UHFFFAOYSA-N 473.968 5.680 0 40 JKAB O=C(Oc1ccc(Cc2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 10000363 RGMKHNSQGWENFH-MHZLTWQESA-N 461.517 5.090 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1OC 10433865 OKDGYXHYXCSUDK-UHFFFAOYSA-N 488.628 5.545 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(Br)cc3F)cc2)S(C)(=O)=O)c1 10434206 ATMGMRUPYUBNBK-UHFFFAOYSA-N 491.382 5.115 0 40 JKAB COc1ccc(C(=O)[C@H](Oc2ccc3c4c(c(=O)oc3c2)CCCC4)c2ccccc2)cc1F 11866695 VCHPQBQIMYWHAQ-HHHXNRCGSA-N 458.485 5.823 0 40 JKAB CCCc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)Cc2ccc(-c3ccccc3)cc2)n1 12007567 VGCCJRONPNQECZ-UHFFFAOYSA-N 479.540 5.016 0 40 JKAB CCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1OC 12192992 LLEDRKCZGGVLKU-VAVYLYDRSA-N 472.585 6.515 0 40 JKAB Cc1c2c(=O)n(-c3ccc(F)cc3)nc-2cc(O)n1CCC(c1ccccc1)c1ccccc1 12391605 IDLWURMHPPZWSY-UHFFFAOYSA-N 453.517 5.514 0 40 JKAB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)N(Cc4ccccc4)c4ccccc4)c23)C1 12469582 UBDRXGJFAWLSOT-GOSISDBHSA-N 459.640 6.142 0 40 JKAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1 12528671 MJDWXMDOTMBXLJ-UHFFFAOYSA-N 492.645 5.875 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](NCCCn1ccnc1)c1ccccc1 12566502 UIXYDSKZHXKBFV-XMMPIXPASA-N 488.613 5.148 0 40 JKAB CCOCCCn1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1 12624468 RYLJNHARIBZGFP-UHFFFAOYSA-N 490.054 5.232 0 40 JKAB CC(=O)N(c1nc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cs1)c1c(C)cccc1C 12857154 YFMKWZVOVPDPSO-ODLFYWEKSA-N 451.935 5.442 0 40 JKAB COc1ccc(CN(Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC 12883706 DIZRVTJKTGQHJC-FDQHHTESSA-N 479.617 5.613 0 40 JKAB biogenic O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)OCc1c(F)cccc1Cl 13150441 YNWWPJRIDRVPAR-UHFFFAOYSA-N 455.316 6.271 0 40 JKAB CCc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13498206 OUYHUNIVQRYFPW-SANMLTNESA-N 464.606 5.825 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1cccs1 13498211 KMMUROXIMOALMR-HHHXNRCGSA-N 460.643 5.470 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500591 FEYGIOYZAGUQAK-MHZLTWQESA-N 484.648 5.322 0 40 JKAB COc1ccc(CN(CC[C@]2(Cc3ccccc3)C[C@@H](C)N(C)C[C@@H]2C)C(C)=O)cc1OC 13511580 QMYJRGWDZJUCJC-PFPZSTESSA-N 452.639 5.032 0 40 JKAB CC[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712502 JXFDQGQRKSQHCK-MRXNPFEDSA-N 469.312 5.196 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2c3c(ccc2c1=O)OCN(Cc1ccccc1)C3 13736258 PSEKCFZQHOZLQJ-UHFFFAOYSA-N 467.443 5.840 0 40 JKAB biogenic CCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 13936161 STSJRDHJFVZLLJ-UHFFFAOYSA-N 480.442 6.166 0 40 JKAB Cc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 13937364 PRHXPXMZXDHKQU-UHFFFAOYSA-N 466.415 5.912 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3cc4c(cc3Cl)OCO4)c3cnn(C(C)C)c3n2)c(C)s1 14018901 KYJAVJOBRICEFB-UHFFFAOYSA-N 468.966 5.992 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 14277516 DYNYHXRORMFMJP-IZZDOVSWSA-N 499.817 7.040 0 40 JKAB COc1c(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)cc2ccccc2c1Br 14278055 JPKWCDZAXHICQC-UHFFFAOYSA-N 487.353 6.980 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1sc2ccccc2c1Cl 14279128 JDGKKBLFTDWKEO-UHFFFAOYSA-N 476.001 5.769 0 40 JKAB CC[C@H](C)C[C@H](C)/C=C(\C)[C@@H]1O[C@@H](c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CC[C@@H]1C 14690442 FVYDVAOTXPELMH-WSIRIYFNSA-N 453.623 6.338 0 40 JKAB endogenous,in-man Cc1ccc(-n2c(SCC(=O)Nc3ccccc3O)nnc2-c2cc3ccccc3o2)cc1 15018947 XYERNYOTEZKTHF-UHFFFAOYSA-N 456.527 5.425 0 40 JKAB COc1ccc(/C=C2\SC(=O)N[C@]23Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)cc1 15276775 JNJSPNVBUYQFGK-ZTRRBLLISA-N 455.539 5.390 0 40 JKAB O=C(OC[C@@H]1CCCN2CCCC[C@@H]12)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 15319753 PMRMMWVUQKTXJX-JXFKEZNVSA-N 492.929 5.490 0 40 JKAB Cc1cc2oc(C(=O)Nc3nc(-c4ccc(I)o4)ns3)c(C)c2cc1Cl 15859968 JIKLWIHUOXIEEZ-UHFFFAOYSA-N 499.717 5.671 0 40 JKAB COc1cccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Sc2ccccc2)c1 15860686 JARMNWZYLCCLIS-UHFFFAOYSA-N 477.586 6.320 0 40 JKAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(C2CCCCC2)cc1 16347412 RMYDKVTTYVUSDP-UHFFFAOYSA-N 461.591 5.535 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1 16575997 JZJDZCGLMHTQQO-UHFFFAOYSA-N 473.564 7.140 0 40 JKAB CCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Br)c1OCc1ccc(F)cc1 16688501 KYKOZAHKXFOAJB-UHFFFAOYSA-N 488.353 5.554 0 40 JKAB Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OCc3ccccc3)c2)nc1 16737295 WJWPRCAOQGOTEV-MHZLTWQESA-N 474.516 5.825 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(-c2ccccc2)cc1 17083448 ZXSQSHGCAGZCNK-GDLZYMKVSA-N 467.952 6.014 0 40 JKAB CC(C)c1ccc(N/C=C2\C(=O)N(c3ccccc3C(F)(F)F)C(=O)c3ccccc32)cc1 18069101 MUXKWOQDARNGHU-QNGOZBTKSA-N 450.460 6.469 0 40 JKAB C[C@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)c3)C(=O)[C@H]12 18247180 XSRKXFIVPIRANC-YDOVEJIGSA-N 479.532 5.095 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2)cc1 19856703 ZAIXVKXXYXIPDL-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(Cl)cc3)cc2)cc1Cl 20021058 AGUFPKVQFJYGMC-INIZCTEOSA-N 493.412 5.359 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 20045743 HIFDGLSKHXIMCH-DEOSSOPVSA-N 487.021 5.120 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)c(Cl)c4)n12)CCN(C)C3 20057749 DNEAJAIGMPKDRI-UHFFFAOYSA-N 482.487 5.648 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1noc2c1C[C@H](C(C)(C)C)CC2 20137756 VRCOVGMAPJYIRA-MRXNPFEDSA-N 452.576 5.983 0 40 JKAB CCCN(CCC)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(Cl)c3)c12 20378718 XFMKZDCOVQGFAQ-UHFFFAOYSA-N 486.062 6.014 0 40 JKAB CCOc1ccc(C(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1Br 20411765 GMMMXXGYFDHVPB-UHFFFAOYSA-N 463.353 5.275 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 20460974 KAKHUAAFHRKNHB-GDLZYMKVSA-N 484.621 5.405 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)c(Cl)c1 20528533 CNHAQIUKWUXRKL-UHFFFAOYSA-N 498.838 5.602 0 40 JKAB c1ccc(SCc2nc(Sc3nnc(-c4ccncc4)o3)c3c4c(sc3n2)CCC4)cc1 20666912 GZYGHNXUZXWOPQ-UHFFFAOYSA-N 475.624 6.069 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCN(Cc2cccc3ccccc23)CC1 20729640 FBMTVBKUBIJDPY-XMMPIXPASA-N 478.390 5.027 0 40 JKAB Cc1c(-c2nsc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)nnn1-c1ccccc1Br 20848547 GBPNBPUQXZPVRS-UHFFFAOYSA-N 497.422 5.407 0 40 JKAB CCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1Cl 22073649 KUBGWRGSLRUMTO-CBKZDSQWSA-N 488.499 7.666 0 40 JKAB Cc1nc(N(C)c2ccccc2)sc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22245413 YBTVWBQUJRUOAX-UHFFFAOYSA-N 482.653 5.767 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 22277244 UCRWSEOASRUBIO-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB C[C@@H](NC(=S)Nc1ccc(F)cc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182457 JUPBSRPLIQMFOF-HXOBKFHXSA-N 472.630 5.265 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)c2ccccc2S(C)(=O)=O)c1C(=O)N1CCCCC1 23271987 JFSJWRMJZVRROX-UHFFFAOYSA-N 482.627 5.005 0 40 JKAB CCCCOc1cccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)c1 24193188 VKBBGJMHCVSPOI-XMMPIXPASA-N 477.582 5.505 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)cc1 25501032 MDSGJGOSWQZOJA-UHFFFAOYSA-N 470.794 6.883 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1 27396728 VPJFFWIFFSZLIN-UHFFFAOYSA-N 472.497 5.351 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3c(C(=O)Nc4ccc(OC)cc4)oc4ccccc34)no2)cc1 27579955 DPZNPFSRIIATLB-UHFFFAOYSA-N 497.507 6.000 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2nc(C(C)C)cs2)n1-c1ccccc1 29776347 LWFHJCQIJZWSGB-UHFFFAOYSA-N 479.631 5.465 0 40 JKAB Fc1ccc(-c2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)no2)cc1 30024009 OYGJHNMKSJTNMF-UHFFFAOYSA-N 455.584 5.917 0 40 JKAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)CCc3ccc(Cl)cc3Cl)n2)cc1 30564574 VZXVULWWNCDIJK-UHFFFAOYSA-N 470.403 5.060 0 40 JKAB COc1cccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N(C)Cc3cccnc3)C[C@H]2C(C)C)c1 30881843 OLUZVMNGCZPJMT-FXSPECFOSA-N 478.637 5.115 0 40 JKAB biogenic,in-vitro C[C@@H](NC(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1)c1ccc2ccccc2c1 32738696 SPBQJCSCUJUFNB-GOSISDBHSA-N 480.593 5.322 0 40 JKAB CCCN(CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1)Cc1nnc(-c2ccco2)o1 32739751 GWKSAAPDBWEFTK-NRFANRHFSA-N 474.586 5.422 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)Nc1ccccc1SCc1cc(=O)n2ccccc2n1 33026602 MBNHVGYXELHCIR-UHFFFAOYSA-N 454.914 5.423 0 40 JKAB CC(=O)c1cccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)c1 35039553 QHFHEMSKCABKCJ-YDZHTSKRSA-N 480.010 6.527 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 35271093 OHDPQVXBLAECIX-AWNIVKPZSA-N 470.381 5.772 0 40 JKAB O=C1N/C(=N\c2ccc(F)c(Cl)c2)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 35645383 ULWMOYIRXOHCDA-SRZZPIQSSA-N 473.356 6.603 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4ccc(C(=O)N5CCCC5)cc4)c23)cc1 36619185 FBQUBTYXEFTKIZ-UHFFFAOYSA-N 482.540 5.264 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@]32C(=O)Nc3c(Cl)cc(Cl)cc32)cc1 40486583 CNIDWERVVZMXIA-GBXCKJPGSA-N 466.324 5.351 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44845166 RLBQLSYRCGINQO-HSZRJFAPSA-N 478.614 5.092 0 40 JKAB C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1 53313432 GFTOODFOXIDLNF-HSZRJFAPSA-N 476.536 5.827 0 40 JKAB in-vivo COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(C(C)C)cc2)c1 57222726 DNDJONWNHTWHFW-UHFFFAOYSA-N 471.601 5.171 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 57313131 HWYYPAKIMPCOMK-UHFFFAOYSA-N 453.336 5.498 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)cc2s1 57316021 NNRSRGQGYHWRAO-UHFFFAOYSA-N 490.610 5.351 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1 57316484 BGLVADJDUBDUTO-KGVSQERTSA-N 475.795 5.567 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)cc1 57488718 FARJAYBGFKVLME-UHFFFAOYSA-N 469.563 5.024 0 40 JKAB CC[C@H](C)c1ccc([C@H](N[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(C)C)cc1 57825584 KODSPKSHKBVYGU-ZYLNGJIFSA-N 462.638 5.312 0 40 JKAB O=C(Nc1nc2ccccc2n1C1CCCCC1)c1ccc(CS(=O)(=O)c2ccccc2)o1 58174540 QQISWOKNKWROFC-UHFFFAOYSA-N 463.559 5.361 0 40 JKAB COc1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3)nc2c1 59294519 MTNAWGBQMTUCIA-DTQAZKPQSA-N 495.560 6.290 0 40 JKAB CCOc1ccc(-n2nc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c3ccccc3c2=O)cc1 64949841 PHMAIVJJTCGYFY-UHFFFAOYSA-N 478.430 5.520 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1 67689783 SGFCRZLKICAHBT-UHFFFAOYSA-N 489.981 5.038 0 40 JKAB COc1ccc2nc(Cl)c([C@@H]3CC(c4ccccc4C)=NN3C(=O)c3ccccc3F)cc2c1 71924237 QPKZORSOCGZXDM-VWLOTQADSA-N 473.935 6.336 0 40 JKAB COc1ccc2nc(Cl)c([C@@H]3CC(c4ccccc4C)=NN3C(=O)CCCC(=O)O)cc2c1 71924252 HSHLNECWHZDFHD-QFIPXVFZSA-N 465.937 5.138 0 40 JKAB O=C(CCSc1nnc(SCCC(=O)Nc2ccc(F)cc2)s1)Nc1ccc(F)cc1 72333700 PYFUFOTUIUQDQB-UHFFFAOYSA-N 480.587 5.058 0 40 JKAB O=C(Nc1ccc(SCc2cccnc2)cc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 89794041 KUOCXZZFAUQZOX-BTUURDQESA-N 475.658 5.520 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3ccccc3Br)no2)cn1-c1cccc(F)c1 96324404 DENMPCGIIJRTGE-UHFFFAOYSA-N 462.278 5.609 0 40 JKAB CCOc1ccccc1NC(=O)N1CCC2(CC1)N=C(SCC)C(c1ccc(Cl)cc1)=N2 96399266 KVEMBWXUBYXPAI-UHFFFAOYSA-N 471.026 5.717 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(O)=C2[C@H]1c1ccc(OC)cc1 100429310 NBMXHYFAFIQFLW-SMSORMJASA-N 466.581 6.964 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 100567725 LLRUGDJYLAMRHC-MQXWNXJFSA-N 480.389 5.291 0 40 JKAB Cc1ccccc1[C@H]1[C@@H]2C(=O)N(c3cccc(-c4ccccc4)c3)C(=O)[C@H]2ON1c1ccccc1 101250783 XTKLUZXLKMVELW-KCHLEUMXSA-N 460.533 5.713 0 40 JKAB CC1=NN(c2ccc(F)cc2)C(=O)[C@@H]1[C@H](c1cccc(O)c1)c1c(C)nn(-c2ccc(F)cc2)c1O 101827098 SBHURWKTKQLEFS-ZCYQVOJMSA-N 488.494 5.041 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc3ccccc23)C(=O)N1c1c(Cl)cccc1Cl 102706950 MSBVFUXMYIKKSU-SONWIMMPSA-N 489.358 6.198 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3Cl)CC(O)=C2[C@@H]1c1ccc(C)cc1 102925362 WDMRUCARNKVQNA-MMTVBGGISA-N 456.973 7.218 0 40 JKAB CC(=O)Nc1cccc([C@@H](C)N(CC(=O)N[C@H](C)c2cc3ccccc3o2)Cc2ccccc2)c1 103357521 WWEQMKHAIVLBEG-NHCUHLMSSA-N 469.585 5.832 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1Br 107852657 KZCQKGIPBDYZHD-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 111992731 ULRCRNDUJWDAPQ-SLUIBLPYSA-N 475.759 5.011 0 40 JKAB CC(C)[C@]12CO[C@]3(O1)[C@@H](O)[C@@]1(C)[C@@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@]46CC[C@]1(C)[C@H]3[C@@H](C)C2 140483699 SUGCQRXFUUJLDY-SASVLWNHSA-N 472.710 5.545 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1Cc1ccccc1 214048364 BIPMJPBIKYCUJU-HYARGMPZSA-N 480.383 6.265 0 40 JKAB Cc1cccc(N(CC(=O)NCc2ccc3ccccc3c2)S(=O)(=O)c2ccc(Cl)cc2)c1 222769794 BZDBVIKTKMSXJM-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB COc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1OC 222936086 DPXJXXUEJFZVCS-INIZCTEOSA-N 495.447 5.275 0 40 JKAB O=C(NCCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223063417 ANXADESREBNPHV-PMERELPUSA-N 476.620 5.228 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 223130745 GVXLIGJIHFEMGW-SANMLTNESA-N 467.053 5.943 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 223144600 LMQARDVJQWKBIR-MRXNPFEDSA-N 453.435 5.419 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 223193505 ZMQMOIRQSYKUPI-MRXNPFEDSA-N 453.435 5.419 0 40 JKAB CCOc1ccc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)cc2)S(C)(=O)=O)cc1 223241088 FLXZVMAHPTYKEB-FQEVSTJZSA-N 492.641 5.031 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 223327396 JPCSCDCAGKXTEN-OAHLLOKOSA-N 471.812 5.359 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C 223627580 AEIGGZIQSCKZJW-QHCPKHFHSA-N 468.638 5.094 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 223773497 XFZUBPHDYQTGDY-DQEYMECFSA-N 475.017 6.020 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1 223983139 CFZWLASYNBBXQS-LOSJGSFVSA-N 453.571 5.008 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 224067625 CDSUKNODRJLXOL-MHZLTWQESA-N 474.670 5.395 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)ccc1C 224143904 WQUPELLKCZWHSY-MHZLTWQESA-N 472.629 5.157 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3cccc(Cl)c3)c2C)cc1 224193134 HHUSCOLZFNZYRI-KAYWLYCHSA-N 487.072 6.936 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(C)cc1 224221258 SMYAZPVYBGKAGU-JWQCQUIFSA-N 468.582 5.144 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 224307388 XLAGBKONOFQDBJ-HXUWFJFHSA-N 487.880 5.824 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1CSc1ccccc1 224330545 KTVKOKNLKYNUMH-UHFFFAOYSA-N 457.620 7.391 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 224379841 RXOWMNSXGKIVDT-FTJBHMTQSA-N 457.574 6.781 0 40 JKAB CCCC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224488871 SJLLWVMNGBVWHD-NRFANRHFSA-N 459.428 5.104 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccnc2)N1c1ccc(Oc2ccccc2)cc1 224626736 ZLRPRTZWPMNUMC-VSGBNLITSA-N 489.604 6.237 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1cccc2ccccc12 224632136 INZQOMXTMHWQLM-UHFFFAOYSA-N 499.916 7.742 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1c1ccc(Oc2ccccc2)cc1 224654092 NJZMNSVIHYAYOG-NSOVKSMOSA-N 480.637 6.968 0 40 JKAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccc(C)cc3)cc2)c1C 224701357 YAKZFTVANFDHGN-IZLXSDGUSA-N 482.653 6.798 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224733694 QRQVLNXFWABXFO-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COCc1ccccc1 224748528 DAOYVJGJWWGTSJ-UHFFFAOYSA-N 463.883 6.727 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224790138 SIBUZLXLMYYGPZ-MUUNZHRXSA-N 470.613 5.073 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224811023 RQKOSABPOLHDEL-NRFANRHFSA-N 471.041 5.510 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224844972 QKCMLKMRFKULAR-OAQYLSRUSA-N 487.830 5.908 0 40 JKAB COc1ccc(-c2cnc(CCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)o2)cc1 224854123 QTBMTHKKEBFRKE-UHFFFAOYSA-N 460.917 5.806 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)ccc1F 224911221 KKCNNLJYCMMWBH-ZEQRLZLVSA-N 473.529 5.664 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Cl)cc3Cl)o2)cc1 224918514 GBXFLLZATHQIBY-UHFFFAOYSA-N 453.325 6.966 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NCC(C)C)cc1OCC 224935516 XRXAOFPIMOPKQX-RUZDIDTESA-N 498.664 5.005 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225052344 OSZHBYDDANQBIB-SVBPBHIXSA-N 483.641 5.356 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225115712 UZERAVRCTWZESV-HHHXNRCGSA-N 490.669 5.093 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225282325 KMPDOMALTNFCMH-HSZRJFAPSA-N 495.516 6.177 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 225314135 RPEIDNSGYMQGHI-SJORKVTESA-N 467.462 5.559 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NCCSCc2c(Cl)cccc2Cl)cc1Cl 225365817 MHYHILMMSAQDLL-UHFFFAOYSA-N 477.866 6.043 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 225372977 UFTYOQXBJWYDHP-HHHXNRCGSA-N 464.650 5.488 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1F)Nc1ccccc1 225533297 NIOXWVLMBDKDGF-UIOOFZCWSA-N 485.588 5.013 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225613198 YXDYZJFLBKGZBE-VFNWGFHPSA-N 469.840 5.911 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc(C)c1Cl 225671053 JUSRFSJIRYSHPZ-GOSISDBHSA-N 465.421 5.179 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccs1)Nc1cccc2ccccc12 225698093 WARHRYDKTWDQIW-RPWUZVMVSA-N 458.612 5.298 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2O1 225799543 CLMAOJFRIJMDAK-HSZRJFAPSA-N 470.635 5.064 0 40 JKAB COC(=O)c1cc(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)ccc1Cl 225861374 ZSLFEPSZUNOJFZ-UHFFFAOYSA-N 456.917 5.901 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1nc(Cl)cc(N2CCCCCC2)n1 225975928 HOKYSUAYWZMAEP-UHFFFAOYSA-N 478.493 5.962 0 40 JKAB CCc1ccc(OCC(=O)O)c(-c2cc(-c3cccc(OC)c3OC)n(-c3ccc(Cl)cc3)n2)c1 257255732 KIQYLWDOIQZFER-UHFFFAOYSA-N 492.959 5.903 0 40 JKAB Cc1ccc(C(=O)NS(=O)(=O)c2cccc(Cl)c2C)c(OCc2ccc(Cl)cc2)c1 257291599 QHTWSPDVBMGOMV-UHFFFAOYSA-N 464.370 5.308 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(F)F)cc3)nnc2-c2ccccc2O)c(C)c1 408545555 UUGAOXJZNUOTIZ-UHFFFAOYSA-N 480.540 5.925 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N(Cc3ccccc3)Cc3ccccc3)C2)c(C)c1 408554777 UJNGYHCENXWTNU-HHHXNRCGSA-N 490.669 5.242 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccccc2Cl)cc1 408573688 CBSVEZGAMRQYFN-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3Cl)CC2)cc1Cl 408584118 LSXUMHJHSLBYFT-UHFFFAOYSA-N 491.824 5.085 0 40 JKAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 408595831 PAIWBYXPPMYSJF-UHFFFAOYSA-N 493.658 5.657 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc2C)cc1C 408614261 AIZGDHWXJDVACW-UHFFFAOYSA-N 452.620 5.111 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N(c3cc(C)cc(C)c3)S(C)(=O)=O)ccc21 408619812 NQMDNWLZMPJGJK-LJQANCHMSA-N 463.603 5.224 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408638473 CPPPYVRICVMZMZ-HXUWFJFHSA-N 486.955 6.286 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)Nc1ccc(Cl)cc1Cl 408643681 BJKYJIDDQGZDCU-UHFFFAOYSA-N 469.299 6.143 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12 408673321 ZYOYRXVBECHXDL-UHFFFAOYSA-N 460.917 5.668 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccccc4)cc3)C(=O)[C@@H]2C1 408681928 JTBOQFUNTJEIPI-ISKFKSNPSA-N 452.510 5.577 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 408693814 FFEJZQSKVWDUBP-UHFFFAOYSA-N 478.166 6.800 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccccc3Cl)nc2-c2ccc(Br)cc2)cc1 408699789 WGCFTVURUZXQIZ-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB CC(C)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704532 PEHBYAKPNQKGDK-AREMUKBSSA-N 465.018 6.490 0 40 JKAB COc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)c1 408719145 HLLBOTXPMRUBER-RCYOKLDESA-N 463.533 5.021 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]32)cc1 408729630 BQECNGOOQRIGNT-OSPRVTPDSA-N 493.559 5.142 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 408732628 STHXOZZDWZPPRF-BEDYVLDCSA-N 469.924 5.170 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1 408820119 VGRLPRLTLLIHDC-JCMHNJIXSA-N 465.958 6.559 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O)Nc1ccc(F)cc1 408868341 PRGLJEBQIFKZGL-OYKKKHCWSA-N 485.540 5.504 0 40 JKAB Cc1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1Cl 409012712 LEZYPHOAUGVAGO-JAIQZWGSSA-N 461.345 6.468 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)Cc2cccc(C)c2)cc1 409062841 BQFYJFAUKTZJNZ-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409137658 XRNDCRDYDOANDM-CQSZACIVSA-N 492.432 5.135 0 40 JKAB Cc1cccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccc(Cl)cc3)c3ccccc3)cc2)c1 409179571 SIDNXLYGRJAXBU-MUUNZHRXSA-N 470.952 7.008 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1c1ccc(Cl)cc1 409192427 XJSAAKKTZIOPNU-GZTJUZNOSA-N 453.932 6.201 0 40 JKAB Cc1s/c(=N\C(=O)c2ccccc2Br)n(C)c1-c1ccc(Br)cc1 409197568 IVSKJRFBDJSRFA-UZYVYHOESA-N 466.198 5.328 0 40 JKAB Cn1c(-c2ccc(Cl)cc2)c(-c2ccccc2)s/c1=N\C(=O)c1ccc(Br)cc1 409204387 GJTGTCHNHJWIJG-RWEWTDSWSA-N 483.818 6.578 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(F)cc1 409206419 OCJXFUFTJOJOCJ-JAIQZWGSSA-N 465.864 5.360 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409265726 OGNUHHOCYWPVHC-UHFFFAOYSA-N 456.995 5.517 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1cc3c(cc1Br)OCO3)[C@@H]1Cc3ccccc3[C@H]21 409333003 ACHQTLFZXCDZFW-ODOSVJCGSA-N 464.315 5.347 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCCC2)c(C)c1 409367117 FQBQXYQADJPDES-UHFFFAOYSA-N 483.461 5.881 0 40 JKAB CC(C)[C@@H]1C[C@H](c2cccc(Cl)c2)CO[C@H]1c1cccc(OCC(=O)NC2CCCCC2)c1 585292570 KRSVVMLQMBQEIW-MCOVPRHSSA-N 470.053 6.685 0 40 JKAB O=C(Cc1c(F)cccc1Cl)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643568013 FMTCTGSNHCXHLD-BJKOFHAPSA-N 492.038 5.899 0 40 JKAB CC(C)c1ccc(OCC(=O)N(CCc2ccc(F)cc2)Cc2ccc3c(c2)OCO3)c(C(=O)O)c1 2037854344 XISOYFZSERTXNN-UHFFFAOYSA-N 493.531 5.026 0 40 JKAB COc1ccc(-c2csc3ncn(CC(=O)Nc4cc(Cl)ccc4Cl)c(=O)c23)cc1OC 646366 BLJVYURNYNSHHD-UHFFFAOYSA-N 490.368 5.088 0 40 JKAB O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2ccc(Cl)cc2Cl)o1 650882 QIOIROGUXYVJQS-UHFFFAOYSA-N 460.292 5.802 0 40 JKAB aggregator COc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2sccc2C)cc1 800145 MWSSFPWJFSQJKW-GOSISDBHSA-N 454.514 5.151 0 40 JKAB COc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 883269 FSOZEPATYRBBTL-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB O=C(CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)N1CCc2ccccc21 896847 RVRYJXQDLIRGTE-UHFFFAOYSA-N 482.565 5.127 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl 1371109 DQKTYJZNJBKWBK-NRFANRHFSA-N 467.013 5.317 0 40 JKAB COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 1404114 DKEJQWPFCULPKU-UHFFFAOYSA-N 494.322 5.150 0 40 JKAB CCOC(=O)c1sc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1C 1467662 KLRCVBPNDBCFMU-SDNWHVSQSA-N 476.533 5.272 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Cl 1861136 AWSDVFAXTNMCFB-UHFFFAOYSA-N 455.933 5.784 0 40 JKAB Cc1ccc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c(-n2nc3ccccc3n2)c1 1877731 VRQPTWFTZICNHM-UHFFFAOYSA-N 468.749 5.457 0 40 JKAB CCOC(=O)c1c(C)nc2c(Br)cc(Br)c3c2c1-c1ccccc1C3=O 2025096 PFXILYJZJVOHGF-UHFFFAOYSA-N 475.136 5.456 0 40 JKAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CC[C@@H](C)C2 2091881 PREQWCZZFHUEAP-OAHLLOKOSA-N 464.027 6.198 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(c2ccc(Br)c(C)c2)CO4)cc1 2117915 DNGOTVRHDXPCHB-UHFFFAOYSA-N 492.369 6.204 0 40 JKAB biogenic COc1cccc([C@H]2Nc3ccc(C)cc3[C@H](OC(C)=O)C2(C)C)c1OCc1ccccc1F 2138589 IOPUZSYEEGJICE-SXOMAYOGSA-N 463.549 6.519 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)ccc12 2149298 TZTYJRQNZZCDSV-QFIPXVFZSA-N 479.573 5.485 0 40 JKAB biogenic COc1cccc(COc2ccc3c(=O)c(-c4ccc(Br)cc4)c(C)oc3c2)c1 2204638 IAPGDQODKLENFC-UHFFFAOYSA-N 451.316 6.119 0 40 JKAB biogenic Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)c(C)c1 2266214 YEMXQFKAECMHSH-UHFFFAOYSA-N 473.385 6.098 0 40 JKAB CC(C)[C@@H]1Cc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccccc4)n32)CO1 2279213 WNXFXVOMPZHKLF-FQEVSTJZSA-N 488.638 5.485 0 40 JKAB Cc1ccc(NC(=O)c2c(N)n(-c3cccc(C(F)(F)F)c3)c3nc4ccccc4nc23)cc1C 2291556 GRCGFGOJIHREBW-UHFFFAOYSA-N 475.474 6.044 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1ncn(C)n1 2293246 UXDJFADDWKOBGW-UHFFFAOYSA-N 464.663 5.107 0 40 JKAB Cc1cc(C)c2oc(C(=O)Nc3nnc(SCc4ccccc4Cl)s3)cc(=O)c2c1 2345885 DTWDCBCUXFYSKE-UHFFFAOYSA-N 457.964 5.459 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2Cl)n(C2CCCCC2)c2nc3ccccc3nc12 2365049 QLDAGSWSKYLOSX-UHFFFAOYSA-N 476.964 6.172 0 40 JKAB Cc1ccc(NC(=O)c2c(N)n(-c3ccc(Cl)c(Cl)c3)c3nc4ccccc4nc23)cc1C 2378263 HYCQPRYKIZIRHL-UHFFFAOYSA-N 476.367 6.332 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2430620 NWWVWFSVAAHDPP-QHCPKHFHSA-N 486.524 6.080 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)c(C)c1 2594339 UDQBQCWPIBYYRS-UHFFFAOYSA-N 452.004 6.360 0 40 JKAB C[C@@H]1CCc2c(C(=O)OCC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)csc2C1 2642899 DWRAPQNYEMTDGA-OAHLLOKOSA-N 472.031 6.473 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)CCc2c[nH]c3ccccc23)sc2c1CC[C@H](C)C2 2649825 SDSBGIHSFVTARK-JKSUJKDBSA-N 482.602 5.034 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)COc2cccc(Br)c2)c1 2650606 XBICECIUEBOLAB-UHFFFAOYSA-N 496.279 6.286 0 40 JKAB Cc1ccc(-c2nc(NC(=O)/C=C/c3ccc(Br)o3)sc2-c2ccc(C)cc2)cc1 2663709 GCYDDTGRFDQRPF-WYMLVPIESA-N 479.399 7.101 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccccc2)cc1OC 2703550 PBRYBGPHIDABGC-XMMPIXPASA-N 475.928 5.252 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3ccccc3C)cc2)sc(C)c1C 2888088 QSKGWYUPASOTGK-QGZVFWFLSA-N 480.586 5.508 0 40 JKAB COc1cccc(NC(=O)CSc2nc(Nc3cc(OC)cc(OC)c3)c3ccccc3n2)c1 2949096 XXXADQIHMUMVNW-UHFFFAOYSA-N 476.558 5.130 0 40 JKAB COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Sc1ccc(Br)cc1 3133181 JUZWZSTXVNQKEG-UHFFFAOYSA-N 488.259 6.998 0 40 JKAB C[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C1 3201867 OYIAIUUTCSUIIZ-ZDUSSCGKSA-N 460.905 5.032 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cc(-c5ccco5)nc5ccccc45)cc3)sc2c1 3244546 OMKOVPRORBKHRI-UHFFFAOYSA-N 461.546 7.332 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)N1CCCc2ccccc21 3249134 KGRBBIBYAFHTMW-UHFFFAOYSA-N 462.525 5.284 0 40 JKAB O=C(c1sc2c(c(-c3ccc(F)cc3)nn2-c2ccccc2)c1Cl)N1CCc2ccccc2C1 3254793 WFOQFBCBMMWVJV-UHFFFAOYSA-N 487.987 6.745 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccc(Cl)cc1Cl)N1C(=N2)C=Cc2ccccc21 3290185 SUUDYITUNDKJCR-RUZDIDTESA-N 491.809 7.807 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1 3307989 CFIRAOIXZYTSKE-OAHLLOKOSA-N 470.447 5.515 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 3314221 BGQKMLRICHVTJH-OQLLNIDSSA-N 483.395 6.735 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@@H](C)Sc2nncn2-c2ccccc2)c(Br)c1 3417904 VMAPKNZIBAOAEO-GFCCVEGCSA-N 496.228 5.220 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)N(C)Cc1ccc(Cl)cc1Cl 3424800 XUQQUGCARTZHSK-OAHLLOKOSA-N 491.440 6.358 0 40 JKAB COc1ccc(Br)cc1[C@@H]1N=C(O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1 3647483 QFCDEXXJIIOIJK-OAQYLSRUSA-N 484.419 5.506 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1 4122801 PFMCNFSZRLQUIE-UHFFFAOYSA-N 490.028 6.078 0 40 JKAB COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc(OC)c1OC 4787103 BWQNRLYXWQHKBS-SANMLTNESA-N 498.583 5.607 0 40 JKAB CC(C)(C)c1cc(-n2c(-c3ccccc3O)nc3cc(Br)ccc32)cc(C(C)(C)C)c1O 6040558 ADUWJSLCISYMSP-UHFFFAOYSA-N 493.445 7.461 0 40 JKAB Cc1cccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c12 6443977 LOVOFFSXONUCCO-RUZDIDTESA-N 474.653 5.464 0 40 JKAB O=C(Nc1ccc(Br)cc1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1 8386872 BUJOWNYAEGCCNO-ULJHMMPZSA-N 471.354 6.012 0 40 JKAB O=C(CSc1nc2ccccc2[nH]1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccc(F)cc1 8426402 BPDWSJSVGMYAKB-NBGIEHNGSA-N 456.546 5.344 0 40 JKAB Cc1ccc(S[C@H](c2ccccc2)[C@@H](Cn2cncn2)C(=O)c2ccc(Br)cc2)cc1 8439730 FRYQDDYCEDXJMK-UKILVPOCSA-N 492.442 6.382 0 40 JKAB Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(C(C)C)cc1 8687059 GPLHSLYYVYUIIU-HHHXNRCGSA-N 492.689 5.679 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OC)c(COc3ccccn3)c2)cc1 8691549 FAYBFUQTMGBOTD-MHZLTWQESA-N 467.525 5.449 0 40 JKAB COc1ccc(-n2ccnc2SCc2csc(N(C(C)=O)c3ccccc3F)n2)cc1 8708563 RRVYKXJMFQJOOZ-UHFFFAOYSA-N 454.552 5.453 0 40 JKAB Cc1cccc(C)c1OCCCn1c([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 8755932 MXSIKMNPAXEVJD-OAQYLSRUSA-N 474.004 6.296 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccc(I)c1 8831872 DKZSGSXPJGBNTI-UHFFFAOYSA-N 455.255 5.055 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1 8832770 DRIZKLOMKFTOQC-UHFFFAOYSA-N 487.581 5.991 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)Nc1cccc(Cl)c1Cl 8861452 HLSGERPKIBVKNW-ZDUSSCGKSA-N 465.406 6.469 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3cccc(C)c3)CC2=O)cc1 8871438 WUKDHCJRTKXEIO-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl 8899167 WLJYEWGQEYWHGP-FPYGCLRLSA-N 478.162 7.760 0 40 JKAB O=C1N[C@@H](c2ccc(-c3ccccc3Cl)o2)[C@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 8915329 KUYQRMQSFAKNDF-LQWHRVPQSA-N 499.272 5.357 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1C(=O)N1CCCC1 9096305 NCUBZHXCPBUERS-UHFFFAOYSA-N 482.627 5.024 0 40 JKAB C[C@@H]1C[C@@H](N(C(=O)COc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 9129601 GXTXIGCFGDZIPY-QFQXNSOFSA-N 466.537 5.872 0 40 JKAB O=C(NC(=S)Nc1ccc(C(=O)O)c(Cl)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 9142431 SQYQUBZYRXDGMO-UHFFFAOYSA-N 469.733 5.732 0 40 JKAB O=C1OC(c2cccc(Cl)c2)=N/C1=C1/C=C(c2ccc3c(c2)OCCO3)Oc2ccccc21 9183733 WQBJKOFMCGBXHA-CLCOLTQESA-N 457.869 5.259 0 40 JKAB C[C@@H](Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)c1nnc(-c2cccs2)o1 9208442 OFUVKZRRAINJKP-CYBMUJFWSA-N 459.000 5.486 0 40 JKAB CCc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(C)cc2)cc1 9237131 AIKFDAGQPYXOCL-GOTSBHOMSA-N 455.587 5.214 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(C)c2)cc1Cl 9237191 MILJLMLPVTWIML-YADHBBJMSA-N 492.004 5.313 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238099 VJZCTKUIBLEFHX-DHIUTWEWSA-N 490.032 5.867 0 40 JKAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cc(Cl)ccc1C)S2 9239624 DSAPNUHXWDFRAY-NHCUHLMSSA-N 456.015 5.153 0 40 JKAB COc1ccc(-c2nc(-c3ccc(OCc4ccccc4)c(OC)c3)[nH]c2-c2ccc(OC)cc2)cc1 9272111 CEWYZELAVOJEBN-UHFFFAOYSA-N 492.575 7.016 0 40 JKAB CSc1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)sc2c1 9325760 VJWKLYYPIJLMIX-UHFFFAOYSA-N 469.613 5.380 0 40 JKAB COc1ccc(-c2nnc([C@H](C)OC(=O)Cc3csc4nc(-c5ccc(F)cc5)cn34)o2)cc1 9337984 ZWWZNWIJZQCCGK-AWEZNQCLSA-N 478.505 5.107 0 40 JKAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccc(OC)cc2)CSC3)cc(OCC)c1OCC 9363815 PORZDTORXPOJSG-UHFFFAOYSA-N 483.590 5.076 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)C12CC3CC(CC(C3)C1)C2 9391193 AYJZORSJUQVUHS-KSUQMOORSA-N 479.646 5.152 0 40 JKAB Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(C)cc3C)c3ccccc32)cc1 9391867 HSTFQSWXZIKYOI-UHFFFAOYSA-N 471.626 5.727 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CCc2c(C)c3ccc(OCC=C(C)C)c(C)c3oc2=O)cc1 9409752 XDFBXIHRFWJKIV-UHFFFAOYSA-N 462.546 5.285 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(N(C)C)cc1)c1c(ncn3nc(-c4ccco4)nc13)O2 9449712 SWEUPWRHCRDQGW-QHCPKHFHSA-N 489.539 5.230 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2ccccc2O[C@H]1c1ccc(C)cc1 9462284 WBOAMTGUEDOYIL-DQEYMECFSA-N 452.583 6.177 0 40 JKAB CCOc1cc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3Cl)s2)cc(OCC)c1OCC 9499314 FVFQXEIIJZITGT-UHFFFAOYSA-N 496.416 5.884 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1nnc(-c2ccc(F)cc2)o1 9548631 LPDQALJEWNYXHW-CQSZACIVSA-N 469.973 6.756 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4cc5c(s4)CC[C@@H](C)C5)o3)n2)cc1OC 9581037 DMHNYJADSMNTAH-GFCCVEGCSA-N 470.576 5.282 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1nnc(-c2cccs2)o1 9588795 PABAGQYMUDLGKQ-CQSZACIVSA-N 465.991 6.553 0 40 JKAB CN(C)CCN(C(=O)c1ccc(Oc2ccccc2)cc1)c1nc2c(F)cc(F)cc2s1 9604205 FOTWBQDYQJCRAI-UHFFFAOYSA-N 453.514 5.575 0 40 JKAB COc1cc(OC)c(NC(=O)c2cc3ccccc3cc2OCC(=O)NC2CCCC2)cc1Cl 9608264 KJDNUMXDXSIIHW-UHFFFAOYSA-N 482.964 5.200 0 40 JKAB CCOc1ccc([C@@H](CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)c2c[nH]c3ccccc23)cc1OC 9745910 VPHLMUKGQCBCJC-OAQYLSRUSA-N 473.573 5.285 0 40 JKAB CCCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c(oc3ccccc32)c1=O 9749337 LRAUMQILGURLRG-UHFFFAOYSA-N 475.492 5.692 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@H]2CCCO2)cc1 9750904 LPFKZWIAMFKJNH-LJQANCHMSA-N 477.586 5.176 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc([C@H](C)O)c4)c(Cl)c3N2)cc1 9781066 BHFMVOJYPNVBLF-RZAIGCCYSA-N 494.901 5.511 0 40 JKAB Cc1ccc(NC(=O)Nc2nc(CC(=O)Nc3ccccc3Oc3ccccc3)cs2)cc1 9784817 KBLYNHZWCMIHHB-UHFFFAOYSA-N 458.543 6.069 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3c(oc4ccccc43)c2=O)cc1 9834420 QXZUUEKJDOBODM-UHFFFAOYSA-N 499.592 5.878 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)nc2c1Cc1ccccc1O2 9859614 FZVHPGRDAVTTMH-UHFFFAOYSA-N 473.985 6.533 0 40 JKAB C[C@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(=O)Nc1ccccc1-c1ccccc1 10036577 VUDIKTASHPRJDF-IBGZPJMESA-N 481.643 5.043 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(Cl)c4Cl)o2)N3)C1 10058981 CSPZGGKHTYGKCL-GTJPDFRWSA-N 475.441 7.895 0 40 JKAB COc1ccc(Nc2nc3ccccc3nc2Nc2cc(C)nn2-c2ccccc2)cc1Cl 11692201 XCUAFMWOFBAMRZ-UHFFFAOYSA-N 456.937 6.273 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)no2)cc1 11915711 JEFRCSWLHGNMMY-UHFFFAOYSA-N 477.542 5.066 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2ccco2)cc1 12479547 ORNOCXARDRRTFJ-HHHXNRCGSA-N 474.601 5.553 0 40 JKAB C[C@@H]1C/C(=C\c2cccc(NC(=O)c3ccccc3Cl)c2)c2nc3ccccc3c(C(=O)O)c2C1 12537546 ACJNCRHRZJFPBR-VXNZKSKFSA-N 482.967 6.962 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccnc2)n2nc(-c3ccc(Br)cc3)nc2N1 12541306 BSGNYDNHSWCREK-OAQYLSRUSA-N 487.361 5.030 0 40 JKAB COc1cc(-c2cs/c(=N\c3cccc(C)c3C)n2C[C@H]2CCCO2)cc(OC)c1OC 12548759 RSYXJAKOWBFNQA-ZTUOXYGRSA-N 454.592 5.271 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)c(-c3nc4ccccc4[nH]3)c(-c3ccncc3)c12 12623865 DODMRRPEFUUEOL-UHFFFAOYSA-N 478.559 7.001 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccccc3Cl)cc2c1 12706930 HXAYGZPYPKBDLQ-UHFFFAOYSA-N 474.004 6.329 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCN(Cc2csc(-c3ccsc3)n2)CC1)c1ccsc1 12743328 UGELOKARFOGYKY-UHFFFAOYSA-N 494.667 5.143 0 40 JKAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1 12773441 SUMJTMDYSQEOBX-UHFFFAOYSA-N 465.597 5.516 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2CSCC(=O)Nc2c(F)cccc2F)cc1 12934263 BTBAEPXTQXNTLE-UHFFFAOYSA-N 465.525 5.698 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2c(C)cc(C)cc2C)cc1 13026640 LGTZRTOWVCVDJJ-AREMUKBSSA-N 460.574 5.660 0 40 JKAB CCc1cccc2c(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccc(C)cc3)c[nH]c12 13098842 CPPWCYHYVJCJML-UHFFFAOYSA-N 453.567 5.713 0 40 JKAB CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1nc2ccccc2s1 13128445 LXJAKJYNWGCQPB-GOSISDBHSA-N 471.648 5.306 0 40 JKAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1 13129270 AYRZIYRCZHJHRK-UHFFFAOYSA-N 491.012 5.685 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 13498498 AZOCJJDMZSZYJA-RUZDIDTESA-N 490.627 5.507 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)c1ccccn1 13502101 DHRZHQUAZFKOOV-HHHXNRCGSA-N 471.601 5.313 0 40 JKAB Cc1cccc(-n2c(SCCc3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)c1 13535467 OMFMSSAXIGKMJS-UHFFFAOYSA-N 462.640 5.942 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3[C@@]3(CC)CCC(CC)=CO3)C2=O)cc1 13751402 QJZAAVNLNNRBFQ-GSTLAZBSSA-N 490.600 5.407 0 40 JKAB Cc1nnc(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)n1C1CC1 14125577 OEOOQQXEVOEJLG-RUZDIDTESA-N 467.598 5.545 0 40 JKAB CC(C)CCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 14135545 JBNFYTVBGFYSDO-UHFFFAOYSA-N 477.841 5.000 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1cccc2c(Cl)cccc12 14274670 MNLDORXDNQDTQP-UHFFFAOYSA-N 492.387 7.082 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@H](O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2cccc(Cl)c2)CC1 15017630 AGNKGRUZCMNMIR-XNMGPUDCSA-N 494.422 5.582 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Br)cc2)C1=O)Nc1cccc(C(F)(F)F)c1 15049597 VKYJOPKQUNMGDB-NVNXTCNLSA-N 485.281 5.143 0 40 JKAB CC(C)Cc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc(OC(F)(F)F)cc2)o1 15881575 BGPGZMWYXOWYBD-UHFFFAOYSA-N 458.440 5.427 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc3nc(NC(=O)COc4cc(C)cc(C)c4)sc3c2)c1 16269317 UOWHZSIFRGFMFI-UHFFFAOYSA-N 489.597 5.565 0 40 JKAB C[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2Cl)CCN1C(=O)Nc1ccc(Cl)cc1Cl 16609575 ZIWHYEMETJUYBE-LLVKDONJSA-N 476.191 6.070 0 40 JKAB Cc1cccc(-n2c(CSc3ccccc3)nn(CC(=O)N(c3ccccc3)C(C)C)c2=S)c1 16768730 CXHSMNCQAFRZCT-UHFFFAOYSA-N 488.682 6.446 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nccn2n1 16842398 AMPZZLMFRKTPJT-UHFFFAOYSA-N 481.021 6.268 0 40 JKAB COc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)ccc1OC(=O)c1ccccc1 17085932 NUHARSAOPVLPPR-UUOWRZLLSA-N 490.625 5.981 0 40 JKAB COc1ccc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2ccc(C)cc2C)cc1OC 17124376 XDOGOYRJFRMXRD-UHFFFAOYSA-N 456.542 5.318 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3ccc(C(C)C)cc3)n2)cc1Br 17246491 YWNOPWBFZULETB-UHFFFAOYSA-N 461.381 5.722 0 40 JKAB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 18067732 MMWXNOTWBPHFDY-PVHODMMVSA-N 486.568 5.234 0 40 JKAB Clc1ccc(COc2ccccc2C2N(Cc3ccccc3)CCN2Cc2ccccc2)cc1 19333515 BXLRTQYQYBUCTR-UHFFFAOYSA-N 469.028 6.936 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 19933982 CSZGREVLPDAKBO-IBGZPJMESA-N 456.995 5.030 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 20110733 QWRHNFZAXXNDBY-XMMPIXPASA-N 469.006 5.114 0 40 JKAB COc1ccc(OC)c(NC(=O)N[C@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)c1 20228963 WGYRFSFUZNFCGA-OAQYLSRUSA-N 464.909 5.318 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)NCCC3=CCCCC3)cc2c1 20448230 QDRMXWDENZNEHG-UHFFFAOYSA-N 498.670 5.664 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2cc(Cl)ccc2C)cc1 20452971 BKJBQIPYWQMFHQ-XMMPIXPASA-N 483.033 5.346 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)COc4ccc(Br)cc4)ccc3o2)c1 21579444 UUQQHHKPTKWNTL-UHFFFAOYSA-N 453.292 5.283 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=O)c3cccc(OCc4ccccc4)c3)cccc2c1Cl 21596099 SIFTZRYOEDCAAK-UHFFFAOYSA-N 493.028 6.914 0 40 JKAB Fc1ccc(COc2ccc3ccccc3c2CNCCSc2nnnn2-c2ccccc2)cc1 22108009 HWEXFVLAQYUZKZ-UHFFFAOYSA-N 485.588 5.416 0 40 JKAB O=C(N[C@@H]1CCCc2ccccc21)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 22526347 QUKGUAFQZOEMNQ-MUUNZHRXSA-N 496.632 5.890 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccc(C)cc1 22527897 WLYRMEZHPAZREH-QHCPKHFHSA-N 450.604 5.602 0 40 JKAB COc1ccccc1-c1nn(-c2cccc(Cl)c2)c(-c2ccccc2OC)c1Br 22706008 FDKAVLVPGLDOSQ-UHFFFAOYSA-N 469.766 6.639 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nc2c1 22717824 XKUMCHOPKUBVDJ-UHFFFAOYSA-N 480.820 7.219 0 40 JKAB CCc1nc2sc([C@@H](c3ccc(C(C)C)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854727 UBFVTSQPICMNPL-XMMPIXPASA-N 475.662 5.089 0 40 JKAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 23330154 UZRLEAKDVWEPLV-YLJYHZDGSA-N 471.673 5.230 0 40 JKAB CC(C)N(C(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)C1CCCCC1 24143951 RKHTWVYRKCIQPI-QGZVFWFLSA-N 464.079 5.205 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24607001 XRHXIJJAIXKNGV-LJQANCHMSA-N 472.657 5.080 0 40 JKAB Cc1cc(-c2cc(C(=O)N3CCN(C)C[C@@H]3c3ccccc3)c3cnn(C(C)C)c3n2)c(C)o1 24836403 RPVLAXBFOGEHPO-RUZDIDTESA-N 457.578 5.018 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](NCC12CC3CC(CC(C3)C1)C2)c1ccccc1 25393172 URTMAINKZICZPE-QSHMCURRSA-N 476.970 6.845 0 40 JKAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1 32126566 JCMFHNROQLETCM-UHFFFAOYSA-N 486.399 5.810 0 40 JKAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 32126598 GKCPBHPOYUQUFE-UHFFFAOYSA-N 493.548 5.495 0 40 JKAB O=S(=O)(c1ccc(NC(=S)Nc2ccccc2Cl)cc1)N1CCCc2ccccc21 32578457 KIXGFDAGLQWQRY-UHFFFAOYSA-N 458.008 5.290 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C(c1ccccc1)c1ccccc1 32992714 CPMBJJFOPNNQBY-UHFFFAOYSA-N 478.614 5.031 0 40 JKAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 33010830 WQARUVRGOHJYJX-UHFFFAOYSA-N 486.622 5.022 0 40 JKAB Cc1ccn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3ccc(C(C)C)cc3)nc2c1 33026249 GCLPATCFZCBSSL-UHFFFAOYSA-N 479.627 5.219 0 40 JKAB CCc1ccc(NC(=O)CSc2nc(O)cc(-c3sc(-c4ccc(OC)cc4)nc3C)n2)cc1 33170112 FATKGPZQLZRWQG-UHFFFAOYSA-N 492.626 5.583 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc4ccccc34)ccc2Cl)c(C)c1 33826471 FRBZYJVNICRYRH-UHFFFAOYSA-N 464.974 6.163 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)NC3CCCCCC3)N(c3cc(C)cc(C)c3)C2=O)cc1 33829183 QHURPPLNBGCUKR-KOEQRZSOSA-N 491.657 5.628 0 40 JKAB CC(=O)c1cccc(Nc2nc(-c3sc(NC(=O)c4cnc5ccccc5n4)nc3C)cs2)c1 40556480 GSGUMYBQNMWZMC-UHFFFAOYSA-N 486.582 5.717 0 40 JKAB CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(CC)cc2)c1 57222949 GKMSYEBGBKWAOM-UHFFFAOYSA-N 471.601 5.000 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1 57313871 HJFGYQYISRSUBQ-UHFFFAOYSA-N 487.781 6.151 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640708 YWTQSWNJYOJRBQ-AREMUKBSSA-N 486.620 5.100 0 40 JKAB Cn1c([C@@H](NC(=O)Nc2ccc(F)cc2Br)c2ccccc2)nc2ccccc21 58310029 NCXFTZHWJYUQOU-FQEVSTJZSA-N 453.315 5.386 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1sc2ncccc2c1N 64370095 XTXJPGPTJNXWTM-UHFFFAOYSA-N 479.418 5.195 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1ccc(F)cc1Cl 67216232 JKBNSVAGMTTWSL-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB CCOc1ccc2sc(NC(=O)CSc3cc(C)nc(-c4ccc(OC)cc4)n3)nc2c1 67257772 FDKJRKSUJLWBPP-UHFFFAOYSA-N 466.588 5.200 0 40 JKAB COc1ccc(CSc2nc3ccsc3c(=O)n2CCc2ccc(Cl)cc2)cc1F 71327666 AXSDNHSRCGMVNN-UHFFFAOYSA-N 460.983 5.794 0 40 JKAB COc1ccc([C@@H](C)n2c(C)c3c(C)nn4cc(-c5cc(Cl)ccc5Cl)cc4c3c2C)cc1 72328176 DWYZNNXVEBWRPK-MRXNPFEDSA-N 478.423 7.806 0 40 JKAB COc1ccc(C(F)(F)F)cc1Nc1nc(-c2ccncc2)nc2c1CN(C(=O)C(C)(C)C)CC2 72341355 ONEBVTVRAHEVSJ-UHFFFAOYSA-N 485.510 5.240 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1nc2ccc(Oc3ccccc3)cc2s1 101568191 VXIHINMVYRMGDR-IMWZJCIKSA-N 497.458 7.151 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 102219804 PWJBSSREDWBQEO-AXJZPPOTSA-N 490.673 5.290 0 40 JKAB O=C(c1cccs1)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1cccs1 102662018 BZEHHUXYBVOOMB-UZTOHYMASA-N 482.630 7.674 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 102734043 QUZFCEYKBMIPLK-BHIFYINESA-N 487.770 6.006 0 40 JKAB CCOC(=O)C1=C[C@@]2(c3ccccc3)C[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1 104077437 PFFSDTJYAYUIRM-HEVIKAOCSA-N 468.596 7.380 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(C)cc1 106702213 SEBWHLVXHYVKRQ-MYYYXRDXSA-N 459.567 6.128 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O)N1CCCC1 106763577 JMRWQMYVUHKLKR-JLPGSUDCSA-N 472.566 5.078 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 222657286 LJFMHGZMYVEKEJ-HXUWFJFHSA-N 487.880 6.071 0 40 JKAB C[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222802741 KCDAPCZIBWTIBO-IBGZPJMESA-N 485.411 5.148 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)s1 223275719 DCISGMZLUXYAJY-UHFFFAOYSA-N 497.067 5.364 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 223296833 MKXXDTHTBAHIHP-SHQCIBLASA-N 472.629 5.237 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 223299511 JWPNNUAOXBCUOA-QHCPKHFHSA-N 459.030 5.530 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1Cc1ccccc1 223381549 KOZXSFLQMHXPHL-SXOMAYOGSA-N 452.627 5.721 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223437677 CSYLKCAXELWZCE-HSZRJFAPSA-N 456.602 5.224 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 223479639 FFONCEDEEPIFLB-QFIPXVFZSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 223485916 GQUYWNDCJXLMDZ-RLWLMLJZSA-N 495.088 5.987 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 223585600 XZJBUGCCOUKICY-HXUWFJFHSA-N 453.385 5.397 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 223647822 YXRSGPKZQDZKGH-IBVKSMDESA-N 497.010 5.413 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3cc(Br)ccc3OC)ccc21 223785696 YGPBRCSOUQYIRT-UHFFFAOYSA-N 459.365 5.386 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccc1C 223941303 HSLRZIIHCZGZOH-UHFFFAOYSA-N 471.582 5.342 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224178501 HTALEURBIFSLTO-LJQANCHMSA-N 491.495 5.180 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c(Br)c1 224183775 NNISIYWOJVENPP-BJKOFHAPSA-N 490.426 6.590 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 224238584 MZVLIRGHRFLSOC-RUZDIDTESA-N 452.664 5.403 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Cl 224528860 XGPNQXHINOGKSX-JOCHJYFZSA-N 493.431 5.247 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC1CCCCC1 224703862 BLYWJWQERWTGOT-SFHVURJKSA-N 461.433 5.711 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccccc2Sc2ccccc2)cc1 224809650 BPSYRNULUZPATN-MOHJPFBDSA-N 470.619 6.617 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 224845543 CDAQRRKFVIXIGG-NRFANRHFSA-N 460.593 5.778 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224872593 LHISKGSKFWTBOH-VWLOTQADSA-N 491.503 6.629 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 224951685 KHOUYVPHYHICCT-SANMLTNESA-N 496.623 5.363 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 225059808 NHIQNYBFHVPHAI-AREMUKBSSA-N 466.691 5.875 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 225065280 LHDASVJWDIGZKF-DEOSSOPVSA-N 457.014 5.284 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225090177 QKIRQGWXQUMAPO-MHZLTWQESA-N 478.677 5.928 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1OC 225197229 ZHSHWARXBGLCPG-KAYWLYCHSA-N 498.608 5.876 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 225332257 WQCIUPDFXLFMLQ-QZTJIDSGSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 225343546 XVMNESRZUIOEHX-DLBZAZTESA-N 451.394 5.013 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 225382757 YJJNKFDGDVXQAL-MUUNZHRXSA-N 472.629 5.551 0 40 JKAB Cc1ccccc1[C@@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccccc1 225506369 SJLJYBDQSJTOKN-LJAQVGFWSA-N 492.688 7.600 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 225549169 HIHUSCANPKZDHL-VWLOTQADSA-N 481.061 5.517 0 40 JKAB COc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225984918 WZOJHDNZLLGJBH-UHFFFAOYSA-N 483.037 6.119 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)Cc2ccc(Cl)c(Cl)c2)cc1 226015583 HMLATTMHKJOEEA-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB CCS[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 242649283 RZVKVTBAQRMTEH-ODBUGSOWSA-N 478.654 6.241 0 40 JKAB in-vitro Cc1cccc(CCN(CC(=O)O)C(=O)CCc2ccc3c(c2)C[C@](C)(Cc2ccccc2F)O3)c1 257203286 APJCCTYYPVQIIK-PMERELPUSA-N 489.587 5.159 0 40 JKAB Cc1nc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccc4occc24)C3)cc(C2(C)CCN(C)CC2)n1 257262271 LKTMNPLCRPSRDQ-GOTSBHOMSA-N 472.633 5.140 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3ccccc3)ccc2O1 257264762 LVXRZAMZGLVMPC-MHZLTWQESA-N 481.951 5.071 0 40 JKAB C[C@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN(C(=O)Cc4ccc(Cl)cc4)C3)C[C@H]21 257268677 MMSIGHJRFIJKAO-XHEWTTNRSA-N 498.019 5.285 0 40 JKAB COc1ccc(-c2nccc([C@H]3CCCN3Cc3cccc(OCc4ccccn4)c3)n2)cc1 257270673 MVFJDICOSZPWRE-HHHXNRCGSA-N 452.558 5.463 0 40 JKAB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]2C1 257310329 UEQNCYDTBRJGRX-FSGRSLQSSA-N 493.044 5.109 0 40 JKAB O=C(O)COc1cc2c(cc1-c1cc(-c3ccc(Cl)cc3)n(Cc3ccccc3)n1)OCO2 257340948 ZIFWXRFSRCWKMO-UHFFFAOYSA-N 462.889 5.111 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(C)cc3)cc2)C1=O 408536255 YXOUTRIEFSALCM-HAHDFKILSA-N 490.606 5.830 0 40 JKAB CCOc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1NC(=O)c1cccc(Cl)c1 408558651 SKDZHENBLVROPC-UHFFFAOYSA-N 479.385 5.123 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408586502 AKZFIDFPIBYBQM-IBGZPJMESA-N 483.804 5.175 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(=O)(=O)c2ccccc2)c1 408617066 FBLPAIAAJBMTFX-UHFFFAOYSA-N 472.566 5.621 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(OC(C)C)c3ccccc23)C(=O)O)n[nH]1 408633422 YIOAXMPOLQNXEI-UUYOSTAYSA-N 495.988 6.292 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cc(C)ccc3C)cc2)cc1 408645838 LOAOIZDAGARECJ-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1C(C)C 408694187 FBLZEBDKKWFCRS-SFHVURJKSA-N 452.576 5.110 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3ccc(C)cc3)S(C)(=O)=O)ccc21 408695542 RBKBIWRGWJCYHW-UHFFFAOYSA-N 463.603 5.308 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2C(C)(C)C)cc1 408695918 UWYRBQQSOHBXAQ-UHFFFAOYSA-N 452.576 5.111 0 40 JKAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(Oc2ccccc2)cc1 408703782 HBGDMSPRSTZXFD-UHFFFAOYSA-N 458.539 5.560 0 40 JKAB Cc1cc(C)c(NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(-c3ccccc3)n2)c(C)c1 408726757 UDORQAJJXGMPRR-UHFFFAOYSA-N 457.577 7.384 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 408806504 AZLYRPQQSGCUAS-NVNXTCNLSA-N 473.175 6.001 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)s3)C2=O)cc1 409021442 HVEZSSYAZHQVPP-UNOMPAQXSA-N 458.029 7.098 0 40 JKAB C[C@@H]1CCC2=NN(C(=O)COc3ccc(C(C)(C)c4ccccc4)cc3)[C@](O)(C(F)(F)F)[C@H]2C1 409055316 KVMAYOAHJFAIPR-FTGWLVSGSA-N 474.523 5.277 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)Cc2cccc(Cl)c2)cc1 409059428 NDOFOYBZCQQQEL-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409062782 ASORZEYVULBUMR-UHFFFAOYSA-N 476.576 6.637 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1Cc1ccccc1F 409073101 OVAPQZWDFJUUOO-PCLIKHOPSA-N 452.485 5.651 0 40 JKAB Clc1ccc(-c2nnc(SCCOc3ccccc3Cl)n2-c2ccc(Cl)cc2)cc1 409099333 LEAQCLOACQWLGX-UHFFFAOYSA-N 476.816 7.066 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O)Nc1cccc(Cl)c1 409150176 ARZBPVLRDYCQMK-WSDLNYQXSA-N 496.947 5.733 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)N1Cc1cccc(Br)c1 409153779 FIEWYFOPLGUZBO-ODLFYWEKSA-N 458.308 6.085 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O 409157788 NMZNNKOMZHWMAC-UYRXBGFRSA-N 464.568 5.723 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl 409191945 QUXNRMIKWOJKEU-ODLFYWEKSA-N 468.292 5.566 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1cccc(C)c1 409237957 JNTJRQLQIOBJQX-YDZHTSKRSA-N 476.960 5.637 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O 409240348 GTGVJOQVXXNHES-LICLKQGHSA-N 495.782 5.176 0 40 JKAB Cc1ccc(NC(=O)COc2c(Cl)cc(CNc3cccc(C)c3C)cc2Cl)cc1Cl 409254297 YSVUDHYAZYRCFO-UHFFFAOYSA-N 477.819 7.202 0 40 JKAB CCc1ccc(NCc2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1 409262289 GNXGBAYWCXXBQE-UHFFFAOYSA-N 477.819 7.147 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1cc(Cl)cc(Cl)c1 409359008 VGGQMCXGTZWRIT-UHFFFAOYSA-N 491.824 5.275 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)c(C)c1 409374452 PWXMDFZNHYGREX-MTJSOVHGSA-N 490.537 5.245 0 40 JKAB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@@]3(C)[C@@H](CC[C@]12C)C(C)(C)[C@@H](O)C[C@H]3O)C(=O)O 514288256 YQXLCRFLNIXKQV-WCXOVBEKSA-N 472.710 6.371 0 40 JKAB biogenic,in-vitro COc1ccc(-c2n[nH]cc2[C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccccc5)coc4c32)cc1 524731198 NJCZANXUDFSMDS-GOSISDBHSA-N 480.476 5.005 0 40 JKAB biogenic CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(=O)N(Cc1ccccc1)Cc1ccc(C(=O)O)cc1)C2 585091711 BUUJRUNFWBXZPN-UHFFFAOYSA-N 492.616 5.341 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 793193 GPYFQPDYAOYXCE-KDOFPFPSSA-N 464.831 5.178 0 40 JKAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)cc2)c1C 938868 DIISQSNIJVOMEL-LJQANCHMSA-N 491.569 5.165 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 1224600 MOWFGKMDKAGEJE-UHFFFAOYSA-N 491.588 5.474 0 40 JKAB COc1ccc(-c2c(-c3cc4ccccc4o3)c(C(F)(F)F)nn2-c2ccccc2)c(O)c1 1294720 RUPRLRCTOKLREE-UHFFFAOYSA-N 450.416 6.686 0 40 JKAB COc1cc2cc(CN(CCc3ccccc3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2cc1OC 1335737 HYAYKDLKSCLERB-UHFFFAOYSA-N 491.975 5.476 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NCc2ccco2)c2ccccc2)c1 1365005 YJIQYGDUOQJZHW-XMMPIXPASA-N 473.598 5.674 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 1374018 OTZKSYCOBVJQNL-QHCPKHFHSA-N 478.666 5.437 0 40 JKAB CC(C)(C)c1cc(/C=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc(C(C)(C)C)c1O 1790712 LWXBSWRJQXGDAO-UNOMPAQXSA-N 468.022 5.320 0 40 JKAB O=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2cc(OCc3cccc4ccccc34)ccc12 1940911 GVMIOMKTBVEVHQ-UHFFFAOYSA-N 480.869 7.864 0 40 JKAB biogenic O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N(Cc1ccccc1)c1ccccc1 2074530 UKPYLJDOIDKBMC-UHFFFAOYSA-N 479.527 6.488 0 40 JKAB CCCCCSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 2181965 MBKRNUVWPCGHKF-NRFANRHFSA-N 466.691 6.691 0 40 JKAB Cc1nn2c(SCC(=O)N3CCCc4ccccc43)cc(C(C)(C)C)nc2c1-c1ccccc1 2244681 JKUKYOAXKUMTSW-UHFFFAOYSA-N 470.642 6.074 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)c3ccc(-c4ccccc4)cc3)ccc12 2292206 IQPYLLNSIHFBDS-UHFFFAOYSA-N 474.556 6.929 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(Cl)cc5)cn4c2C(=O)Nc2cccc(C)c2)CCCC3)cc1 2419524 DPSORHAZMLBXGJ-UHFFFAOYSA-N 494.038 7.934 0 40 JKAB Cc1cccc(S(=O)(=O)c2c(N)n(-c3ccc(C)c(Cl)c3)c3nc4ccccc4nc23)c1 2432810 ILMCQZXCSCDHEZ-UHFFFAOYSA-N 462.962 5.259 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1 2444884 VSGUKFVWKCVEFK-UHFFFAOYSA-N 474.630 6.232 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(C)cc2)cc1 2447060 YARQVXVUUDZBLG-UHFFFAOYSA-N 472.570 5.069 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)cc1 2618093 KFTRHIDQYOKVCL-UHFFFAOYSA-N 492.384 5.029 0 40 JKAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)Nc3ncc(C)s3)c2)cc1 2657509 DOVRBSQUBDJWMR-UHFFFAOYSA-N 493.610 5.108 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ccccc1OC(F)F 2665112 VORZOBRWUPJTJB-UHFFFAOYSA-N 454.454 5.360 0 40 JKAB O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1cc(Br)ccc1Cl 3229901 MNEQSXGCKQZNOR-UHFFFAOYSA-N 472.766 5.488 0 40 JKAB O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N(c1ccc(F)cc1)c1nc2ccccc2s1 3242550 ALFYIYTXZBMIJA-UHFFFAOYSA-N 493.538 7.768 0 40 JKAB C[C@@H](NC(=O)C(=Cc1ccc(OC(F)F)cc1)C(=O)N[C@H](C)c1ccccc1)c1ccccc1 3244005 DXRWLEFBLNWRBY-RTBURBONSA-N 464.512 5.426 0 40 JKAB Brc1ccc(OCCSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1 3294892 LJMUQCQJILVFOR-UHFFFAOYSA-N 456.365 5.520 0 40 JKAB CN(C)CCCNc1nc(CSc2ccc(Br)cc2)nc2sc3c(c12)CCCC3 3314902 HWPXORIUACHJIO-UHFFFAOYSA-N 491.524 5.989 0 40 JKAB CCOc1ccc(C(=O)[C@@H](C)Sc2nc3scc(-c4cccs4)c3c(=O)n2C(C)C)cc1 3353600 BPGDWJFQCZXLKY-OAHLLOKOSA-N 484.668 6.530 0 40 JKAB CCOC(=O)Cc1csc(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)n1 3366778 QQPYBUMQAUFNJG-UHFFFAOYSA-N 453.589 5.107 0 40 JKAB O=C(CCCSc1ncnc2c1cnn2-c1ccccc1)c1ccc(Br)cc1 3378039 PQLDXYOJMAJFSJ-UHFFFAOYSA-N 453.365 5.333 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nnc1-c1ccncc1 3407118 SXNIKZDSEORPME-MOPGFXCFSA-N 455.587 5.096 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\Nc3nc4c(s3)COc3ccccc3-4)c3ccccc3C2=O)c(C)c1 3416603 CBYQDBNWIUWHGE-STZFKDTASA-N 479.561 5.959 0 40 JKAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3cc(C)n(C4CC4)c3C)nc2s1 3444652 QILJNKKUVHPJLM-UHFFFAOYSA-N 467.616 5.390 0 40 JKAB CC[C@H](c1nnc(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)n1Cc1ccccc1)N(C)C 3553175 YPNGQIOYTICDAH-XMMPIXPASA-N 490.673 6.170 0 40 JKAB COc1ccc(C2=C(CN3CCCCC3)[C@@H](Cc3ccccc3)c3ccccc3O2)cc1OC 3771944 YNBXELIPHXQOHQ-VWLOTQADSA-N 455.598 6.320 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6147217 XZGFBHLBTCCFIC-UHFFFAOYSA-N 462.502 5.671 0 40 JKAB Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2cc1C 6320994 VMLUXNRPWNOTFT-NDEPHWFRSA-N 496.659 5.291 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2)CC1=O 8606486 CMEYVQKMODKTKE-OAQYLSRUSA-N 455.558 5.425 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)Cc2coc3ccc(CC)cc23)cc1 8612006 VUTBXOLCISJZGW-UHFFFAOYSA-N 467.521 6.552 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(Cc3cccs3)n2C2CC2)cs1)c1cccc(C)c1C 8727738 NVWHMDBJJHGAST-UHFFFAOYSA-N 495.699 6.316 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nc(C(F)(F)F)nc2ccccc12 8771209 CODVILXTGALJBS-LBPRGKRZSA-N 462.522 5.570 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1F)c1ccc(Cl)cc1 8810090 HTMSTSXJNIAJPX-UHFFFAOYSA-N 496.947 6.325 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1F)c1ccccc1Cl 8810386 AEFNLUWZPBFWCD-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3O)nc2c1 8833342 QWGQURRXHHAMSH-KPKJPENVSA-N 485.609 6.467 0 40 JKAB CC1(C)C[C@@]2(CCO1)Oc1ccc(Br)cc1[C@@H]1CC(c3cccc4ccccc34)=NN12 8837643 CFFYDAMLLGDXEE-JYFHCDHNSA-N 477.402 6.431 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@@H]2c2ccccc2F)cc1 8845522 BNHUMRRXRHUNRJ-SANMLTNESA-N 471.532 5.335 0 40 JKAB COc1c(Cl)cc(C(=O)N(Cc2ccc(Cl)cc2Cl)C[C@H]2CCCO2)cc1Cl 8869912 AGKBMASXKIAOMN-OAHLLOKOSA-N 463.188 6.130 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)sc2c1 8903660 ASVVWQXXVZLJBZ-UHFFFAOYSA-N 465.383 6.635 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC(C)C)cc2)cc1 8921034 ULFMGISRWJGIFD-AOYPEHQESA-N 477.402 6.787 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](CC3CCCCC3)N1C(SCc1ccc(C)cc1)=N2 8925842 AOYCPCFAVKPNPS-JOCHJYFZSA-N 477.630 5.875 0 40 JKAB C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1S(=O)(=O)c1ccc(Br)cc1 8934286 JNCGTSPFAPSPJC-KKSFZXQISA-N 457.393 5.590 0 40 JKAB CCN1C(=O)c2cc(NS(=O)(=O)c3ccccc3Br)ccc2Oc2ccccc21 8961107 QJWMRXWJWZTZGK-UHFFFAOYSA-N 473.348 5.022 0 40 JKAB CC[C@H](Sc1nnc([C@H](C)NC(=O)c2ccccc2F)n1CC)C(=O)Nc1cc(C)ccc1C 9095870 POKKNEXKEXQNHU-UWJYYQICSA-N 483.613 5.054 0 40 JKAB COc1cccc(Nc2nnc(SCc3csc(N(C(C)=O)c4ccccc4F)n3)s2)c1 9111741 XLJQEOGSGTUOGE-UHFFFAOYSA-N 487.607 5.863 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)n1 9193238 QZFCDKXYESKTKF-QHCPKHFHSA-N 458.945 6.197 0 40 JKAB Cc1cc(Br)c(Nc2ncc(F)c(Nc3cc(C)c(C)cc3Br)n2)cc1C 9234372 LYVUCYCHKQUNCW-UHFFFAOYSA-N 494.206 6.862 0 40 JKAB O=C(c1ccccc1Oc1ccccc1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1 9241743 KPAPEZMUBOMTEQ-UHFFFAOYSA-N 455.514 6.470 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc(C(C)C)cc1)N(Cc1cccnc1)C3=O 9243820 ULXNILFBGIOKGJ-DEOSSOPVSA-N 458.945 6.019 0 40 JKAB Cc1cc(C)c(C(=O)Nc2ccc(Cl)cc2)c(SCC(=O)Nc2c(C)cccc2C)n1 9250064 LEXVTDQQXMPKEK-UHFFFAOYSA-N 453.995 5.952 0 40 JKAB CC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@@H](c2ccc(Cl)cc2)n2c(nc3ccccc32)N1 9288212 HOVGJQVUPTWNBA-AREMUKBSSA-N 484.003 5.327 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nnc2-c2cccc(OC)c2)cc1 9307761 WHHOAACNLKMEQT-UHFFFAOYSA-N 488.613 5.806 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OC(=O)C5CC5)cc34)oc12 9323552 FVEKAPYZCHYPLP-UHFFFAOYSA-N 452.462 6.197 0 40 JKAB biogenic COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@@H](C)c2ccccc2)c1 9355520 WLWWVTRPOFJMAQ-GEFUHLBYSA-N 488.587 7.159 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1Cc1ccccc1 9355567 GPQSPCOUBUFKKO-MUUNZHRXSA-N 483.398 7.887 0 40 JKAB Cc1ccccc1NC(=O)c1sc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc2c1N 9355639 LSTUWQOXCMMHJM-UHFFFAOYSA-N 461.490 5.751 0 40 JKAB Cc1ccsc1CN(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 9365053 IQZWCXDIRDNAJI-UHFFFAOYSA-N 473.023 5.360 0 40 JKAB O=C(Nc1cccc(NC(=O)c2cc(Cl)sc2Cl)c1)c1cc(Cl)sc1Cl 9404155 YLNXYSBETFMECZ-UHFFFAOYSA-N 466.198 6.928 0 40 JKAB O=C(CCSc1ccccc1)Nc1cc2ccccc2cc1NC(=O)CCSc1ccccc1 9434072 PKQGWCBEZAMYSB-UHFFFAOYSA-N 486.662 7.082 0 40 JKAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(ccc5ccccc54)s3)cc2)C1 9445192 FVUBCYMPWCWNMU-MRXNPFEDSA-N 465.600 5.122 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCC(c2nc3ccccc3s2)CC1 9481309 HBBQJNOEXINCMY-INIZCTEOSA-N 450.633 5.305 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1cccc(Cl)c1Cl 9536262 QJQSOZLLVFOKLU-HNNXBMFYSA-N 481.380 5.301 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9712240 JSKAJPMVOCRRHS-JTQLQIEISA-N 472.945 6.133 0 40 JKAB CCc1cccc2c(/C=C(/C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4[nH]3)c[nH]c12 9716058 ZAHBBVYUHDFEHG-FYJGNVAPSA-N 464.525 5.192 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(C)n1CCc1ccccc1 9767144 WPWMLULBHZBOKW-UHFFFAOYSA-N 457.603 5.311 0 40 JKAB COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(Br)s3)nc12 9829777 CSFGNJVGNRIUQJ-UHFFFAOYSA-N 490.404 5.380 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccc(F)cc1 9969398 PJQHMBIZAUKIRS-UHFFFAOYSA-N 473.529 5.564 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1OCC 10112639 UPYPICGDXIGBJK-IBGZPJMESA-N 482.602 5.084 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 10445092 DYWUASHXQIXCMI-JOCHJYFZSA-N 490.431 5.015 0 40 JKAB COc1ccc(-c2noc(CCC(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)n2)cc1 11173112 RTCMDULJDRXEIF-UHFFFAOYSA-N 488.491 5.383 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccc(OC)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 12124366 OYFGZFXMJLQYQN-DGPALRBDSA-N 486.612 6.905 0 40 JKAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 12140139 MQJZBGDQJKOIEY-UHFFFAOYSA-N 479.627 5.636 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2sc3ccccc3c2Cl)Cc2ccccc2)cc1OC 12371222 AMXCXIBMLXNKEG-LJQANCHMSA-N 466.002 6.328 0 40 JKAB O=C(CSc1nnc(COc2cccc3cccnc23)o1)N(C1CCCCC1)C1CCCCC1 12468089 OIYCLLONPDIIHO-UHFFFAOYSA-N 480.634 5.783 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3sc4ccccc4c3Cl)ccc2C)c(C)c1 12531247 VMTDALALZGAYTE-UHFFFAOYSA-N 485.030 6.533 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3Br)o2)c(C)n1C[C@H]1CCCO1 12549993 CPPXTDLSDROYJU-OAHLLOKOSA-N 476.396 5.071 0 40 JKAB COc1cccc(C(c2c(C)nn(-c3ccccc3)c2N)c2c(C)nn(-c3ccccc3)c2N)c1 12600031 WLIXCTOBZUKNBC-UHFFFAOYSA-N 464.573 5.028 0 40 JKAB c1ccc(-c2nnc(Sc3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)o2)cc1 12639852 DKESBPADKZFYFY-UHFFFAOYSA-N 487.610 5.392 0 40 JKAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)C1=O 12734044 URMXZDVFTLYMEE-NEKDWFFYSA-N 485.609 5.032 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3Cl)C2)c2ccccc12 12781409 DEVZXILAOUGICS-OAHLLOKOSA-N 457.357 5.646 0 40 JKAB COc1ccc(Br)cc1-c1nc(CN(C)CC(=O)Nc2ccccc2Cl)cs1 12912951 AGHMXTXJEBSNOC-UHFFFAOYSA-N 480.815 5.305 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)c1 12940457 JRZDWZAMLWKNGI-MUUNZHRXSA-N 476.576 5.387 0 40 JKAB CC(=O)c1ccc(O[C@@H](C)C(=O)Oc2ccc3c(=O)c(-c4c(F)cccc4Cl)c(C)oc3c2)cc1 12978059 PVXZZGZMDGPSNJ-INIZCTEOSA-N 494.902 6.136 0 40 JKAB Cc1c(C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)cnn1-c1cccc(C(F)(F)F)c1 13011592 UWANQTRQKBKXQS-UHFFFAOYSA-N 462.859 5.232 0 40 JKAB C[C@@H](NC(=O)CSc1nc(-c2cccs2)nc2ccccc12)c1ccc2c(c1)OCCO2 13028718 KGVKTEICJQXFFG-OAHLLOKOSA-N 463.584 5.099 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 13063619 PDYVCCZSHLORPF-QHCPKHFHSA-N 484.533 5.288 0 40 JKAB O=C(NCc1ccco1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 13124141 GEHMBPUOYMNMCF-ZBFHGGJFSA-N 459.255 5.373 0 40 JKAB CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 13145371 VHFHNSWLNFZAKV-OAHLLOKOSA-N 452.532 5.300 0 40 JKAB Cc1nc2cc(N3CCCCC3)c(NC(=O)c3ccccc3F)cc2c(=O)n1Cc1ccccc1 13511493 FRWNQTIJLRPIDG-UHFFFAOYSA-N 470.548 5.135 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 13579525 FIKJNCCWLUYMNV-OAHLLOKOSA-N 483.351 5.380 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1cccc(OCc2ccccc2)c1)c1ccccc1 13684640 NEEREUAKYIAEQV-NRFANRHFSA-N 450.538 6.009 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)c1 13776653 PFLHLGZYSZANII-TUMTZTIRSA-N 474.601 5.164 0 40 JKAB CC[C@@H](C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 13936227 DXTVEUXXVCTQKR-QGZVFWFLSA-N 453.633 6.118 0 40 JKAB Cc1ccc(-c2c([C@@H]3c4ccccc4C(=O)N3CC(=O)NCc3ccco3)c3ccccc3n2C)cc1 13945669 ZVVXVIMDSHSFOX-PMERELPUSA-N 489.575 5.608 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 14009307 IGTXXNREORALKJ-IBGZPJMESA-N 469.412 5.695 0 40 JKAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 14122387 YRRKXXAIWFLJTI-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@]23C(=O)N(Cc2ccccc2F)c2ccccc23)cc1 15084611 BCRVOJLXRUYUMU-LJAQVGFWSA-N 479.511 5.306 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]12 15223682 VUWVWRZJTGQLJO-KDXFCVBFSA-N 475.588 6.101 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1cc(C)ccc1C 15783664 PDTPURDCYMNPDX-RPBOFIJWSA-N 496.636 5.655 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 15783739 PEYGZZMOJASWER-RPBOFIJWSA-N 496.636 6.292 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12 16009705 PWKSSDCACWBRAM-UQWVPHONSA-N 467.015 5.220 0 40 JKAB CCc1sc2nc(S[C@@H](C)C(=O)NC3CCCC3)n(Cc3ccc(C)cc3)c(=O)c2c1C 16045085 CBKNTSXZDLVAKA-KRWDZBQOSA-N 469.676 5.225 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)c(NC(=O)c2ccccc2)c1)c1ccc(Cl)cc1 16476784 AFZIWXQMVLFJOU-UHFFFAOYSA-N 488.794 5.482 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CC(=O)Nc2cccc(C)c2C)c1=S 16769097 LSMZRPUQRYANRP-UHFFFAOYSA-N 497.451 6.941 0 40 JKAB CCCCn1nc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c2cc3ccc(C)cc3nc21 17207182 SOBNWHMGAMRDDA-UHFFFAOYSA-N 490.604 6.141 0 40 JKAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 17991173 UQKHXXIFTXJVDW-VSKRKVRLSA-N 453.325 5.353 0 40 JKAB CC(C)CCC[C@@H](C)NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 18951617 DMTZVGFXYUSEJB-LJQANCHMSA-N 480.634 5.145 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20041151 BJKWJJGNACXQEL-QHCPKHFHSA-N 456.995 5.111 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc1 20411375 XCPHJSUIJKPMGP-UHFFFAOYSA-N 473.598 6.534 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccccc1 20450339 NPVRYYGPDUIPNG-MHZLTWQESA-N 470.594 5.340 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20451868 NCDWKKNEEOTPFP-HSZRJFAPSA-N 490.547 5.477 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3cccc(Cl)c3)CC2)N=C1c1ccc(OC)cc1 20578446 BMXSRVNCXRXDRR-UHFFFAOYSA-N 471.026 5.717 0 40 JKAB CCCCOc1ccc([C@@H]2C(C(=O)OCC)=C(CCC)Nc3nc4ccccc4n32)cc1OC 20633486 BYTPORTVRPAZJO-RUZDIDTESA-N 463.578 5.856 0 40 JKAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 22529959 BMZANLRWLAUSOY-UHFFFAOYSA-N 479.602 5.169 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(OC)c(Br)c4)cc3)nc2c1 22715749 HUUTUPIFTMAGCJ-HNNXBMFYSA-N 479.374 7.032 0 40 JKAB COc1ccc(-c2nn(-c3ccc(Cl)cc3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 22742730 XIZZWVAEKHVQOS-UHFFFAOYSA-N 485.367 6.548 0 40 JKAB Cc1cccc(NC(=S)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3)CC2)c1C 23182384 XCYJSGVPIHWUHR-OFVILXPXSA-N 464.704 5.603 0 40 JKAB Fc1ccc(-c2nn(CN3CCC(c4nc5ccccc5o4)CC3)c(=S)n2C[C@H]2CCCO2)cc1 23384970 LUMYFSNGIHYOTR-OAQYLSRUSA-N 493.608 5.377 0 40 JKAB O=C(NCCSCc1ccc(Br)s1)c1cccc(OCc2cscn2)c1 24511960 FCJNGRCQHGZSAR-UHFFFAOYSA-N 469.451 5.209 0 40 JKAB COc1ccc(CCN2C(=O)C(O)=C(c3ccc4ccccc4n3)[C@@H]2c2ccc(Cl)cc2)cc1 25778136 HWADYYBBJRBTQZ-SANMLTNESA-N 470.956 5.992 0 40 JKAB CCCCC1=N[C@@H]2Sc3c(ncn4c(SCC(=O)Nc5ccccc5)nnc34)[C@@H]2C2=C1CCC2 26959965 BYMXXVNEHXFQAU-GBXCKJPGSA-N 490.658 5.496 0 40 JKAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2-c2ccccc2)cc1)N1CCCCCC1 27019640 HRFZHMBKURKDPH-DQSJHHFOSA-N 489.666 6.003 0 40 JKAB NC1=NC2=C(CCC/C2=C\c2ccc(Br)cc2)[C@H](c2ccc(Br)cc2)S1 28293840 AMMITHZBEDSBIV-IURSYISVSA-N 490.264 6.836 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(C(C)C)n3Cc3ccco3)cs2)cc1OC 29964085 QIUFBFVHQIMKMD-UHFFFAOYSA-N 456.593 5.476 0 40 JKAB Cc1cc(NC(=O)c2cc(Br)ccc2Cl)ccc1NC(=O)c1cc2ccccc2o1 32114542 ZFWSRLPYNPXYER-UHFFFAOYSA-N 483.749 6.662 0 40 JKAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c(C)c1 32116494 PCBYTSUTPRGBOM-UHFFFAOYSA-N 459.571 5.620 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(OC)cc3)cc(OCC(=O)Nc3cc(C)cc(C)c3)c2c1 32985714 HKCISWSGQNCQHS-UHFFFAOYSA-N 484.552 5.721 0 40 JKAB O=C(COc1ccccc1Cl)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1 33000413 LPFUEFYCBZHSEF-UHFFFAOYSA-N 484.002 5.698 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3cccc(Cl)c3)c(S(=O)(=O)c3ccccc3)c2N)c(C)c1 33058271 BDDVIVQMJGNUOK-UHFFFAOYSA-N 497.041 6.408 0 40 JKAB Cc1cccc(N2C(=O)/C(=C/c3ccccc3I)c3ccccc3C2=O)c1 33786790 OYOKAFPVIDKBGW-XSFVSMFZSA-N 465.290 5.327 0 40 JKAB CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 34089134 OOLLAFOLCSJHRE-ONBAZCQBSA-N 475.629 5.543 0 40 JKAB C[C@]12CC[C@@H]3c4ccc(O[C@H]5CCCCO5)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1CCCCO1 34656049 TZVFNUBGWDFYRL-MLGJPMLBSA-N 454.607 6.000 0 40 JKAB in-vitro Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5CCC[C@H]6CCCC[C@@H]65)C4=O)cc3)sc2c1 36047212 AAUUMHAFSZYNOZ-LEOXJPRUSA-N 459.615 5.558 0 40 JKAB O=C1C[C@@]2(C(=O)Nc3ccc(Cl)cc32)c2sc(C(=O)O)c(-c3ccc(Cl)cc3)c2N1 36366354 RYJCOCJPGZPYDG-NRFANRHFSA-N 459.310 5.001 0 40 JKAB Cc1nc(-c2cccc(Cl)c2)sc1-c1cc(C(=O)N2CCN(c3ccccc3)CC2)[nH]n1 38487805 BPPYHNSYLHOFLS-UHFFFAOYSA-N 463.994 5.124 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)NCc2ccc(-c3nc4ncccc4o3)cc2)c1Cl 57333678 IUDKASQZGUEBKF-UHFFFAOYSA-N 490.774 6.162 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)cc(C)c1 57488252 UNYHLTCOZWUABN-UHFFFAOYSA-N 465.600 5.194 0 40 JKAB Cc1nc(-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)c3cc(Cl)ccc3Cl)c2)[nH]c1C 58061799 CPMFDCAJWWZSSF-FQEVSTJZSA-N 457.361 5.244 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1 59855772 JBVIXJIXSXEMOV-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB CC1=C2C[C@@H]3[C@@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)C(=O)O[C@@H]3C[C@@]2(C)CCC1 61997617 UNILYICFDBVZCR-AMZPDFMZSA-N 463.449 5.574 0 40 JKAB biogenic Cc1cccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)c(Br)c3)no2)c1C 67207658 LUABVUAAEMOQRO-UHFFFAOYSA-N 469.314 5.362 0 40 JKAB c1ccc2nc(CSc3nc4ccccc4o3)c(CSc3nc4ccccc4o3)nc2c1 68706647 DFBHVMYUIWDKAM-UHFFFAOYSA-N 456.552 6.497 0 40 JKAB Cc1cc(=O)oc2c(C3=Nc4ccccc4S[C@H](c4ccc(N(C)C)cc4)C3)c(O)ccc12 68734564 MEZOLHZZANVSEH-DEOSSOPVSA-N 456.567 6.231 0 40 JKAB Cc1ccc(Sc2ccc(NC(=O)Cc3c(C)nc(-c4ccccn4)[nH]c3=O)cc2)cc1C 69982377 WRLCTOGWIKOOEI-UHFFFAOYSA-N 456.571 5.090 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2ccc(N(C(=O)OC(C)(C)C)C3CCCC3)nc2)cc1 72215600 CJORKZPHFPCEDU-XMMPIXPASA-N 499.677 5.990 0 40 JKAB COc1ccc(-c2nc3ccccn3c2-c2ccnc(Cl)n2)cc1C(=O)Nc1c(F)cccc1F 95080331 ULBBNQATOALHDX-UHFFFAOYSA-N 491.885 5.651 0 40 JKAB COc1cc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)ccc1OCc1ccc(F)cc1 95950295 IJORDKLSRXUGLF-RGEXLXHISA-N 463.530 6.428 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2c(-c3cccc(F)c3)csc2C(=O)n2nc(C)cc2C)c1 98212011 QXVTZHNRCAGGAH-UHFFFAOYSA-N 483.590 5.190 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)c4ccccc4)[C@@H](c4ccccc4)C3=C(O)C2)cc1 100425879 NZYDDPIATHLTOE-IEWVHIKDSA-N 484.599 7.859 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)ccc12 100763116 XNCWARJQFQVELM-GRGXKFILSA-N 491.584 5.692 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cc2cccc(OC)c2o1 101189285 YUIGNOLAKKCBQT-UHFFFAOYSA-N 456.955 5.412 0 40 JKAB O=C(O)CC12C[C@H]3C[C@H](C1)CC(n1ncc(Nc4cccc5ccccc45)c(Cl)c1=O)(C3)C2 101257219 ZWTRZPPDCDUROL-AALNIOGOSA-N 463.965 5.564 0 40 JKAB C[C@@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc[nH]1 102598867 LGUVWFPADBSLJV-MLHJIOFPSA-N 454.571 5.297 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc3ccccc23)C(=O)N1c1cccc(Br)c1 102707093 LKKNGOPEDJTLJJ-CCDWMCETSA-N 499.364 5.653 0 40 JKAB Cc1ccc(C(=O)[C@H](C)[C@H]2c3cc(Br)ccc3OC(=O)[C@H]2C(=O)c2ccccc2)cc1 103194579 WFAVJZATFYOORT-UZFJHSOTSA-N 477.354 5.778 0 40 JKAB O=C(O)c1ccccc1-c1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)o1 106735266 JGKHDGLGUVPVQS-GRSHGNNSSA-N 457.866 5.674 0 40 JKAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1 113963116 GBABQAXLMPYPIX-QFIPXVFZSA-N 464.631 5.377 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)O1 118918022 NNRLQJLRICHBII-CYQDQHOOSA-N 499.736 6.412 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 216434659 YGDTVENWVUFQKF-AREMUKBSSA-N 488.609 6.054 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c(O)c(Cl)c3Br)N21 222673456 CFWKEYLMPKPARW-PZDALLCQSA-N 468.804 5.191 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1SCc1ccc(Cl)cc1 222759215 LVROWCDXPCVSGQ-UHFFFAOYSA-N 454.400 6.095 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c2ccccc2)cc1 222923220 JQMNYGFCFVHCGG-NRFANRHFSA-N 492.641 5.037 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)C 223222793 QHFCEMCEGFOHDU-HHHXNRCGSA-N 472.629 5.273 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 223319141 NFDSRFKBHCDZBG-SFHVURJKSA-N 481.489 5.950 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 223364434 XFZQQBVINPOQJR-PKTZIBPZSA-N 459.527 5.114 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223369580 NMHAAMWNGFCUFC-HXUWFJFHSA-N 465.421 5.223 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1Cc1ccccc1 223381667 KOZXSFLQMHXPHL-SVBPBHIXSA-N 452.627 5.721 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 223479847 KRSCXWKGCTXCRJ-JOCHJYFZSA-N 479.448 5.875 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 223941284 GHAQDGWKPGRSOV-HNNXBMFYSA-N 499.891 6.215 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)[C@@H]1CCCN(Cc2ccccc2Cl)C1 223953013 LEQWBKFDOPIGJV-GOSISDBHSA-N 459.040 5.335 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1 223959874 YDTSYMAUOMEAGA-OALUTQOASA-N 473.421 5.041 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(N4CCc5ccccc5C4)nc3)CCCCC2)cc1 224008711 YUHGNXMNFKSBCY-UHFFFAOYSA-N 474.649 5.972 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224037442 IGUIGXCOJVYISM-LOSJGSFVSA-N 499.548 5.034 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224187066 URHUBEOXZMJVHQ-MUUNZHRXSA-N 470.657 5.736 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1Cl 224197369 MDHWWNGUTKVRES-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 224244056 OYWFECGAIQXHFN-RUZDIDTESA-N 468.663 5.103 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224344827 DJNCKOKZLRIJHH-MHZLTWQESA-N 491.075 6.054 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 224479443 NUYTVJMGLOGJTG-OAQYLSRUSA-N 497.850 5.892 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1COc1ccc(Cl)c(C)c1 224545353 ALTMIRRHWXIEPM-UHFFFAOYSA-N 460.357 6.540 0 40 JKAB CCCC[C@H](CC)CNC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(C)S1(=O)=O 224573837 VABCXXBGOZNVFS-KRWDZBQOSA-N 461.027 5.212 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc3ccccc23)[C@H](C)C(=O)NC2CCCCC2)c1 224723532 AAUJYAYVQJWYJL-JOCHJYFZSA-N 458.602 5.393 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224811436 OXVBJLFCAMZNCF-UHFFFAOYSA-N 466.603 5.282 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 224913649 HHZNSXAUBQDCGO-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1Cl 224973448 OZHJIWDILGMTSK-RPWUZVMVSA-N 467.038 6.227 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225034657 QZXCCYPSFFNSRT-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225180746 HKSLHKZTIKZMOF-AREMUKBSSA-N 499.095 6.273 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 225217320 MXCDEIUOWFVQEP-XMMPIXPASA-N 454.586 5.078 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 225281863 BNTRJGBQIHHSNB-ZIAGYGMSSA-N 473.803 5.660 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 225311387 XNMGEPXZMKVBKU-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)N[C@@H](C)CC)cc1 225339296 MCMMYRGYMSAJSX-ZWKOTPCHSA-N 463.449 5.820 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1 225343121 UIIVKIOJDPSZOK-MHZLTWQESA-N 496.648 5.119 0 40 JKAB COc1ccc2c(c1)[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1)CC(C)(C)O2 225356844 AUCNSBFGDOYRIS-AMCKHAKVSA-N 476.598 5.255 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)s2)cc1 225445778 LVCOFOUVKNBGPH-UHFFFAOYSA-N 484.990 5.220 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)N[C@@H](CC(C)C)c1ccccc1)S(C)(=O)=O 225525410 HFGIMYRZPDIAPA-NRFANRHFSA-N 451.032 5.098 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225578041 VSZMXRXZLFVFIW-FUFSCUOVSA-N 470.657 6.239 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225630682 UYYQTYZLVOEVEP-QGZVFWFLSA-N 479.448 5.612 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2cc(F)cc(F)c2)C1 257205184 AXZWEZDLPFHOEG-JWQCQUIFSA-N 486.946 5.002 0 40 JKAB Cc1cc(OCC2(CC(=O)N3CCCCC3)CCN(C(=O)c3ccccc3)CC2)ccc1Cl 257206195 BCGNTMFDPFPZDZ-UHFFFAOYSA-N 469.025 5.352 0 40 JKAB CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(C(=O)C3(c4cc(C)cc(C)c4)CCCC3)CC[C@H]21 257231593 GHKIVEXCLYHIEB-ZONZVBGPSA-N 462.609 5.117 0 40 JKAB Cc1cc(C(=O)N2Cc3ccccc3OC3(CCC(N(C)CC4CCCCCCC4)CC3)C2)cs1 257272985 NETJVXLIWMYPAG-UHFFFAOYSA-N 494.745 7.065 0 40 JKAB COc1ccccc1-c1cc(-c2cc(Cl)ccc2OCC(=O)O)nn1CCc1ccccc1 257273094 NFFZOAMHVJZJGX-UHFFFAOYSA-N 462.933 5.585 0 40 JKAB O=C(O)c1ccc([C@H]2CCCN2C(=O)c2ccc(Cl)cc2)nc1COc1ccccc1Cl 257336925 YQPBTQWQWFMRCP-OAQYLSRUSA-N 471.340 5.643 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2Cl)c1C 408545666 MBFVVUSCUHIWFT-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB O=C1CS[C@H](c2ccc(OCc3ccccc3Cl)c(Cl)c2)N1c1ccc(Cl)cc1 408560335 YUOQHULOKSXZOO-JOCHJYFZSA-N 464.801 7.004 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1NC(=O)c1ccc(Cl)cc1 408562066 XOFAOXMOMSLMKM-UHFFFAOYSA-N 498.910 5.811 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(Br)cc4)C3)cc2)c1C 408648615 WWBHEMDZWBHZSL-SFHVURJKSA-N 479.374 5.850 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 408665350 LKMPWUPHVWHYMP-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)cc3)nn2-c2ccc(Cl)c(Cl)c2)cc1 408694687 LUABZHHABHCMSS-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408695072 OXZKCTGHALOOSM-NRFANRHFSA-N 479.385 5.590 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1 408699008 UESWNEXWRSVDJQ-UHFFFAOYSA-N 459.336 6.647 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1 408703235 PBKLOYTXHDBEKF-SFHVURJKSA-N 472.994 5.472 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc4ccccc4c3)cc2)S(C)(=O)=O)cc1C 408789575 MNRPKSDMTAEZBC-UHFFFAOYSA-N 458.583 5.675 0 40 JKAB O=C(O)Cc1sc(Nc2ccc(I)cc2)nc1-c1ccc(Cl)cc1 408881441 NCROFSIBZIDOOG-UHFFFAOYSA-N 470.719 5.439 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Br)c3ccccc32)cc1 408918841 PQOXHUIUCRMPJE-ZOVQAKDCSA-N 488.381 5.379 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccc(F)cc1 409087705 JMUMLWPVNQVUDH-BKUYFWCQSA-N 455.963 6.867 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cn(CC(=O)N(CC)CC)c12 409146294 KMIHFMXKBGSBTI-HAHDFKILSA-N 475.614 5.309 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 409154797 PAJSXJCWAHMPTQ-HAHDFKILSA-N 460.555 5.612 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(OC)cc2)nc1-c1ccc(OCC)cc1 409207779 ZUWAMBUXJRSPAD-UHFFFAOYSA-N 452.576 5.772 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)ccc1OCc1ccc(F)cc1 409208399 BJOIDYGEIHJQQJ-GLFIFPSUSA-N 487.549 5.181 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409272205 PJOQXJYHYDBYTI-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1ccc(C)cc1 409388419 GLNAPPGFPVZGST-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 409411975 OURQYQFGQDSLSO-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB Cc1ccc(C)c(CN2CCCCCCCN(C(=O)C(C)C)c3ccc(C(=O)O)cc3C2)c1 643583059 LKPKHEGPWZZTAZ-UHFFFAOYSA-N 450.623 5.957 0 40 JKAB O=C(Nc1ccc(C[C@@H](C(=O)O)c2ccccc2)cc1)OCC1c2ccccc2-c2ccccc21 1535645759 KIJWEZMUDRHMPL-HHHXNRCGSA-N 463.533 6.459 0 40 JKAB CCn1cc(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 1775966551 KWNCQINDVOVYLH-UHFFFAOYSA-N 482.024 6.985 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(OCc3ccccc3)cc2)sc2c1CCCC2 659283 OEJWUBFBCHKIDA-UHFFFAOYSA-N 451.544 5.010 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845187 ZZVUBGVKILDXIR-UHFFFAOYSA-N 495.686 6.083 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)cc2)c1 859484 PMMOSVLUUXAPRD-UHFFFAOYSA-N 492.622 5.572 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)N[C@H](C)c3ccccc3)cc2c1 884598 WKKQAQNCPBFTMT-LJQANCHMSA-N 461.656 5.844 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2c1 914085 OESNBASLXXCURG-UHFFFAOYSA-N 490.503 5.093 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c(Br)c1 1104724 JCPPKCDZXLYPEC-UHFFFAOYSA-N 453.336 5.336 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2OC)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 1366497 ZTCNHWPKHUSUDY-UHFFFAOYSA-N 470.569 5.395 0 40 JKAB COc1cccc(C(=O)N(Cc2ccc(Cl)cc2)Cc2cc3cc(OC)ccc3[nH]c2=O)c1 1366806 ZXFBVPUDGYKKQJ-UHFFFAOYSA-N 462.933 5.041 0 40 JKAB COc1ccccc1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 1371357 CKEZPECGCAFMKZ-UHFFFAOYSA-N 459.521 5.527 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(c1=O)[C@](C)(CC)Cc1ccccc1-2 1407719 ZWBOFOCLSNPCHE-RUZDIDTESA-N 468.022 5.538 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)coc3c2)cc1OC 1771725 IXEJBEPUWOPNQO-UHFFFAOYSA-N 494.499 6.489 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)COc1ccccc1C(C)C 1783121 CQLWPWYXXIKOEK-UHFFFAOYSA-N 482.627 5.607 0 40 JKAB c1ccc(-c2cc(-c3ccccc3)[n+](CCc3c[nH]c4ccccc34)c(-c3ccccc3)c2)cc1 1799340 YRAVRUAVNIDFHS-UHFFFAOYSA-N 451.593 7.699 0 40 JKAB biogenic CCCC(=O)N(c1ccc2oc(C)c(C(=O)OC)c2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 2061459 RIEPLGDTIAZRMD-UHFFFAOYSA-N 471.575 5.347 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CCCCC2 2083737 RQDYUJUMUIVAFE-DEOSSOPVSA-N 479.667 7.056 0 40 JKAB COc1ccc(OC)c(-c2nc(C(=O)NCCc3ccccc3)cc3c2[nH]c2ccccc23)c1 2113346 GDJYDBZWQAXUGJ-UHFFFAOYSA-N 451.526 5.373 0 40 JKAB biogenic CCc1cc(OC)c(OC)cc1[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1 2127255 COSPBHUPGXZCHT-QFIPXVFZSA-N 468.391 5.743 0 40 JKAB CCOC(=O)C1=NN(c2ccc(C)cc2)C2=NC(c3ccc(C)cc3)=C[C@@H](c3ccc(C)cc3)N12 2181150 JHDKNWHSOWZWJM-SANMLTNESA-N 464.569 5.762 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)C2CCCCC2)cc1OC 2199014 CEXXJOUBKACANZ-UHFFFAOYSA-N 464.562 5.379 0 40 JKAB CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(C)cc3)sc2c1 2211743 UCVKBRKGZNSFPO-QHCPKHFHSA-N 496.544 5.638 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H](CCC)NC(=O)OCc3ccccc3)c(Cl)cc12 2263846 FEDWNZNXQYZGGL-HXUWFJFHSA-N 471.937 5.399 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)c(Cl)c3N2)cc1 2285138 IRLIFJGIXNVWMG-ZWKOTPCHSA-N 478.902 5.478 0 40 JKAB CCOc1ccc(-n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 2410761 CESHDYKJUHBSOF-LJQANCHMSA-N 479.584 5.306 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1nnc(C3CC3)s1)c(C)n2C(=O)c1ccc(Cl)cc1 2627215 KAJHWQKDCIGGMD-UHFFFAOYSA-N 480.977 5.210 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)Nc1ncc(Cl)cc1Cl 2634835 DXLYMKAFARDJFO-UHFFFAOYSA-N 474.348 5.506 0 40 JKAB Cc1cccc(C)c1Nc1nnc(S[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)s1 2640297 KOZCOWKTIJXVKS-NRFANRHFSA-N 488.682 6.608 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)sc(C)c1C 2753627 KHNFWMLKGXWWPD-UHFFFAOYSA-N 472.610 6.818 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(OC(F)(F)C(F)F)c2)sc2c1CCCCCC2 2754338 QFWSZYSZPRKMMI-UHFFFAOYSA-N 459.461 5.683 0 40 JKAB COc1ccc(CCNC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)cc1OC 2769000 ZLJXJPVFKLMPNV-UHFFFAOYSA-N 460.961 5.853 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cc(S(=O)(=O)NCc2ccccc2Cl)ccc1F 3022764 QUBBEOQQOGIBCB-UHFFFAOYSA-N 467.349 5.172 0 40 JKAB CCn1c(CSCc2c(Cl)cccc2Cl)nnc1SCc1ccc(Cl)cc1 3134827 AAFYGURPFPCVBH-UHFFFAOYSA-N 458.867 6.984 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc2ccccc2c1 3244142 JICFHDVXZVVMHY-UHFFFAOYSA-N 465.431 5.793 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)c1cccc(OC(F)F)c1 3290910 DZABCVCHKNOYSD-AWEZNQCLSA-N 489.496 5.377 0 40 JKAB CC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)s2)c1 3328302 SGPCQXULPOZXMF-UHFFFAOYSA-N 458.952 5.092 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccnc3Cl)n2C2CCCCC2)cc1 3347959 WQFCVXOBOLGDBM-UHFFFAOYSA-N 457.987 5.238 0 40 JKAB CC(C)(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1 3447177 ZWDCSVIFDIQBJR-UHFFFAOYSA-N 472.800 6.741 0 40 JKAB CC(C)C(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccc(C(C)C)cc1 3654225 VLSZOWZMPRRRPK-UHFFFAOYSA-N 469.584 5.509 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccc(-c2ccc(Cl)cc2)o1 3670853 WVYRCEAIWGJYAG-UHFFFAOYSA-N 483.738 7.967 0 40 JKAB CCCn1c(S(=O)(=O)Cc2c(Cl)cccc2Cl)nc(-c2ccccc2)c1-c1ccccc1 6181440 AGYDBYMDBXETCI-UHFFFAOYSA-N 485.436 6.908 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)nc2ccccc21 8755695 NBGOEFBWTURMEU-GOSISDBHSA-N 491.975 5.306 0 40 JKAB COc1cc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)cc(Br)c1OCc1ccccc1 8772506 KYJZFDFAWNMHEP-NRFANRHFSA-N 499.405 5.197 0 40 JKAB Cc1ccc(CNS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)cc1 8810501 SIKOTEBAPLQZLM-UHFFFAOYSA-N 467.349 5.172 0 40 JKAB Cc1ccccc1OCc1c(C(=O)Nc2ncc(Cc3ccccc3F)s2)oc2ccccc12 8818922 JMWYCBJYPDIWJV-UHFFFAOYSA-N 472.541 6.759 0 40 JKAB O=C(NCc1ccccc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Br 8861361 DIPRCSJVFCEYLH-DRVYGDGFSA-N 461.359 5.093 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Cl)c4Cl)ccc3o2)cc1 8903074 DGLFNYRTRUEVFH-UHFFFAOYSA-N 484.408 7.052 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccc2c(c1)OCCO2 9064608 RYKQCJDNOVQQPL-UHFFFAOYSA-N 465.918 5.046 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC 9161082 HZPVGFKIVNTSPY-MHZLTWQESA-N 498.579 6.051 0 40 JKAB CSc1nc2n(n1)[C@@H](c1cccs1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccc(Cl)cc1 9187248 SBYSVNBFGREJBR-LEWJYISDSA-N 499.448 6.928 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9187325 LCFAKDCULMOCBP-OAQYLSRUSA-N 495.329 5.391 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(C)c2C)cc1 9237070 SIKNVQUVWYGMGG-DNQXCXABSA-N 485.613 5.358 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O 9250411 RRAQFDPGXHLULN-UHFFFAOYSA-N 454.979 5.586 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(/C=C3/NC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 9263291 ULEBINHYDYYFRO-ZVHZXABRSA-N 498.970 5.335 0 40 JKAB CCOc1ccc2nc(Sc3c(-c4ccccc4)c4ccc(Cl)cc4[nH]c3=O)sc2c1 9310626 CVQDDTLHFFLLTG-UHFFFAOYSA-N 464.999 7.008 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccc(C)c5)nc4c32)cc1 9360444 NKRRQFDKBWCRRV-RUZDIDTESA-N 470.532 6.547 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)ccc3Cl)s2)c1 9365465 IYJSUDXHKKIZHU-UHFFFAOYSA-N 467.403 5.445 0 40 JKAB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2sc3ccccc3c2Cl)c1C(N)=O 9390703 NHEGQRQFBBZXPA-UHFFFAOYSA-N 484.986 5.595 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 9447910 UVDIUFWNSHXQCM-QHCPKHFHSA-N 486.524 5.999 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc(C)cc1 9491614 ODBIPQXTHFPJSK-QHCPKHFHSA-N 472.614 5.208 0 40 JKAB Cc1nc(-c2cccc(NC(=O)Cc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)c2)cs1 9516032 SOMNHMPBPYMVBJ-UHFFFAOYSA-N 481.574 5.240 0 40 JKAB CCCN(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1nnc(-c2ccco2)o1 9548207 WBXREGRNFHXDCR-UHFFFAOYSA-N 476.377 5.218 0 40 JKAB COc1ccc(NC(=O)Nc2ccc(C)c(NC(=O)Nc3ccc(OC)cc3OC)c2)c(OC)c1 9587533 UQUXKCQEYZDLBN-UHFFFAOYSA-N 480.521 5.317 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)NC12CC3CC(CC(C3)C1)C2 9613142 REYMFXLKYFCBAT-UHFFFAOYSA-N 462.594 5.251 0 40 JKAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1cccc(Cl)c1 9855930 HDQOUKLJCLTTJQ-UHFFFAOYSA-N 462.908 5.226 0 40 JKAB CCOc1ccccc1NC(=O)CNc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1 9908087 PRPJIXQMNWDNAN-UHFFFAOYSA-N 491.502 5.086 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 10119440 ZGBIJUSINMWTGV-UHFFFAOYSA-N 454.979 5.269 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)cc1 10326300 UKJCPKHUAHVUSZ-IBGZPJMESA-N 492.597 5.036 0 40 JKAB O=C(/C=C/c1cccc2ccccc12)NCCCCCCNC(=O)/C=C/c1cccc2ccccc12 12040482 ADKNIUMSLRAEFZ-FLFKKZLDSA-N 476.620 6.512 0 40 JKAB O=C1C(Nc2ccc(F)cc2)=C[C@H](c2ccc3oc4ccccc4c3c2)N1c1ccc(F)cc1 12360273 KPNSHUAUBZHNPN-RUZDIDTESA-N 452.460 6.948 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccnc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 12477218 SXHZUXZBAPWSOT-XMMPIXPASA-N 451.567 5.048 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccsc1 12483151 UJLOAQBYSSFYPH-SANMLTNESA-N 481.061 6.163 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)Cc1ccsc1)c1cccc(Cl)c1 12483456 QBEIZJOTVJYEFW-VWLOTQADSA-N 467.034 6.167 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Nc2ccc(-c3nnc4n3CCCCC4)cc2)c2ccccc2)cc1 12543320 DCFJSIJWVOZCPB-SANMLTNESA-N 451.574 5.772 0 40 JKAB Cc1nn(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)OC(C13CC4CC(CC(C4)C1)C3)=N2 12560369 AXBCRCHQTSOBPT-UHFFFAOYSA-N 483.456 6.777 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12578244 LCXNYKBYESQZEA-UHFFFAOYSA-N 469.006 5.824 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 12629490 MFDRUGBQVKSJBW-UCQKPKSFSA-N 492.528 5.088 0 40 JKAB O=C(/C=C/c1cccc(Br)c1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 12798256 HPQMSXNHNZLTQK-NYYWCZLTSA-N 458.743 5.357 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc([C@H]3COc4ccccc4O3)o2)c2ccccc2)cc1 12876448 YAXRLEQXLXFXEA-FGZHOGPDSA-N 459.527 5.363 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc(C(F)(F)F)c2)N(C)C(=S)N1C 13027220 DAIVSRFDBKXQTQ-GOSISDBHSA-N 453.917 5.475 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](CC)c3nnnn3C3CCCCC3)cc2c1 13063662 HYVTVCFYYJFWRV-AREMUKBSSA-N 476.669 5.868 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13064951 KUUGSWMBRKWKNL-SANMLTNESA-N 488.611 5.215 0 40 JKAB O=C(Nc1cccc(F)c1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 13098767 FYHFWDFGCPQDOW-UHFFFAOYSA-N 494.975 6.127 0 40 JKAB CC1(C)C[C@H](NC(=O)c2cccc3ccccc23)C[C@@](C)(CNC(=O)c2cccc3ccccc23)C1 13129281 RJCPESNYZWKYPZ-NRUKRWIHSA-N 478.636 6.738 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c(C)n1C[C@@H]1CCCO1 13141830 YLBIRRJPVJRMGH-IBGZPJMESA-N 474.582 5.600 0 40 JKAB CCCC[C@H](C(=O)Nc1ccccc1Cl)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13424644 XOTFFIWDOBKWQA-YOJFPRAJSA-N 499.010 5.730 0 40 JKAB CSc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)[C@@H]1CCc3ccccc3[C@@H]1N2 13426381 FASRXHSNBOROJZ-NQERJWCQSA-N 458.509 5.690 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1Cl 13497752 AXLZCOLOPVLKOU-VWLOTQADSA-N 483.033 5.786 0 40 JKAB CCOc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13497986 CHWBYLUTYVDXFG-MHZLTWQESA-N 492.641 5.531 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 13498279 YTASEVYXCKQHBD-XMMPIXPASA-N 452.645 5.489 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13498867 LVWGXRPPWVLLJV-DEOSSOPVSA-N 464.658 5.418 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499016 CYQNEGBSFZNCRN-XMMPIXPASA-N 464.658 5.418 0 40 JKAB Cc1nn2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)nnc2c1-c1ccc(Br)cc1 13635760 YNXFECYPMQRUHL-UHFFFAOYSA-N 490.283 5.442 0 40 JKAB COc1cc(/C=C2\SC(=S)N=C2O)ccc1OCCOCCOc1ccc(C)c(C)c1 13939926 IJIWGCVEDVBNPA-STZFKDTASA-N 459.589 5.116 0 40 JKAB COc1cccc(N(C(C)=O)c2nc(/C=C3\CCn4c3nc3ccc(Cl)cc3c4=O)cs2)c1 14189490 WBQSVOBGHFWDNQ-XNTDXEJSSA-N 478.961 5.144 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccc(C)cc4o3)c2)cc1Cl 14270247 HOQOURWWFFVEEE-UHFFFAOYSA-N 467.934 5.298 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3)nc2c1 14273805 CXZGJORZEBBVOM-UHFFFAOYSA-N 498.435 6.730 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)cc3O)nc2c1 14275063 WYPZVPWWYJJKRG-UHFFFAOYSA-N 493.588 6.611 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Cl)cc1 14275311 AIQQUJAVAGYPLU-UHFFFAOYSA-N 492.840 7.050 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc(Cl)c(Cl)c1 14275722 ZRSLMKITBSFYSY-UHFFFAOYSA-N 492.387 7.082 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(-c2nc3cc(C(C)C)ccc3o2)c1 14277862 OOMDSIXHCFCFAC-UHFFFAOYSA-N 489.786 7.839 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)C(C)C)CC2)cc1Cl 14291155 QLSWMJDMMAKKPI-UHFFFAOYSA-N 484.811 5.212 0 40 JKAB Cc1ccc(COc2c(Br)cc(Br)cc2CNc2ccccc2C)cc1 15228083 JVZDQIYGXHWNMZ-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB COc1cc(CNCc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16195607 LMWVXRNWGWQTNH-UHFFFAOYSA-N 499.207 6.772 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 16479253 XKRSRAPXGULHJO-RUZDIDTESA-N 485.436 5.740 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)n2C)cc1 16788744 AMHHGIVZSNUPRB-UHFFFAOYSA-N 485.638 6.106 0 40 JKAB CCN(CC)c1ccc(N/C=C2\C(=O)N(c3ccccc3C(F)(F)F)C(=O)c3ccccc32)cc1 17862401 DHFJZVGWMIVNMP-XLNRJJMWSA-N 479.502 6.192 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 19931943 XNBMLULSSQQQTJ-UHFFFAOYSA-N 454.617 5.249 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2cccc(Cl)c2Cl)N(C)S(=O)(=O)c2ccccc2)cc1 19935979 BAKXAWVMFLINDY-NRFANRHFSA-N 493.412 5.393 0 40 JKAB O=c1c(NCc2ccco2)nc2cc(Cl)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl 20218966 BTFDQKMMKLCOAU-UHFFFAOYSA-N 498.292 5.434 0 40 JKAB O=C(c1cccc(OCCOc2ccccc2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20347260 WYCXWKNLMCELPA-UHFFFAOYSA-N 492.619 5.692 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)o2)cc1OC 20414617 BKTLLXCSWDJHOL-UHFFFAOYSA-N 470.275 5.289 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12 20675823 RMEQXVNEJWKDDZ-RRPNLBNLSA-N 497.595 6.134 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1Cl 21005582 LMZROWGBPSWERX-HSZRJFAPSA-N 464.352 6.332 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(C(C)C)cc4)cc3)CC2)cc1 21124675 PRBGPCGCUQYNLG-UHFFFAOYSA-N 485.628 5.352 0 40 JKAB COc1ccc(-c2nc(CSc3nn(-c4ccc(Cl)cc4)c(=S)s3)cs2)cc1OC 21332764 FIKXEYUBMUAPON-UHFFFAOYSA-N 494.088 6.750 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(F)c2)cc1Cl 21577207 JFUYWKNMYPQBTP-UHFFFAOYSA-N 456.370 5.258 0 40 JKAB O=C(NCCC(c1ccccc1)c1ccccc1)c1occc1CS(=O)(=O)c1ccccc1 22020158 SBIFUXLUGZGATE-UHFFFAOYSA-N 459.567 5.206 0 40 JKAB O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1sc2ccccc2c1Cl 22537371 RPRYIDJPRPJGSK-UHFFFAOYSA-N 455.391 7.737 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccccc2OC)cc1 22564851 KQCRVYAYHMDKBH-UHFFFAOYSA-N 458.341 6.026 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc([C@@H](C)CC)ccc4o3)ccc2C)cc1 22706843 OCLWFEPABNTSCV-PMACEKPBSA-N 470.613 7.848 0 40 JKAB COC(=O)C[C@@H](NC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12)c1cccs1 25195192 NSJYGPBFUCJDCC-OAQYLSRUSA-N 476.554 5.015 0 40 JKAB CC(C)(C)c1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 27746028 CDVKJNFLKHWTCI-IBGZPJMESA-N 454.419 5.120 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc(C(C)C)cc2)c1=O 28538834 JSCQGJQTEJZSNF-UHFFFAOYSA-N 459.413 5.580 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 30873853 VCHXNGKUAWRRAU-JOCHJYFZSA-N 463.043 5.422 0 40 JKAB COc1cc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)ccc1OCc1ccccc1 32106994 QTYNHASZVHHGSK-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C1=O 32109986 MQNGBUKTACGJLL-YVLHZVERSA-N 466.328 5.232 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCc3cccc(F)c3)nc2c1 33077632 VNLWUQSPRKHAQU-UHFFFAOYSA-N 475.589 5.574 0 40 JKAB CCOC(=O)COc1cc(-c2ccccc2)nc2ccc(NC(=O)Nc3cccc(C)c3)cc12 33129237 SAPKTZVWQJTSNS-UHFFFAOYSA-N 455.514 5.796 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2cc(-c3ccccc3)sc2c1=O 33278157 RIVCFGUWWCFWMW-UHFFFAOYSA-N 489.544 5.895 0 40 JKAB CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1 34890041 VNIAYESYWWFSEK-UHFFFAOYSA-N 489.428 5.132 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)cc1Cl 35352651 SVHNHOQAGJDLAM-MRXNPFEDSA-N 493.412 5.359 0 40 JKAB CC(C)(C)c1cc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O 35615970 GSJAXPBYNVUNPO-UHFFFAOYSA-N 458.562 6.169 0 40 JKAB CCN(c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1)S(C)(=O)=O 38754041 AGZHDKPPQVINNZ-UHFFFAOYSA-N 493.629 5.275 0 40 JKAB CCN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 39986799 RNUCLKIMUWXSBI-UHFFFAOYSA-N 472.610 5.079 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1 44845547 VCDMQRAZABUSPS-SANMLTNESA-N 480.630 5.630 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 44848684 OSHCWAWIVFMPCU-OAHLLOKOSA-N 477.007 5.269 0 40 JKAB Cc1c(Br)cc(-c2nc3cc(C(C)C)cc(Br)c3o2)cc1Br 57331880 SBVNGZCKKCEFSK-UHFFFAOYSA-N 488.017 7.214 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3ccsc3c2=O)ccc1F 57428674 BNASNGBIEYHVIY-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB Cc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CC=C(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1C 57589920 DCFAURWJGVJPFI-HHHXNRCGSA-N 498.606 5.264 0 40 JKAB O=c1/c(=C\c2cccs2)sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 59567819 ZYRLRTDDAZIKNQ-YJADQXIJSA-N 461.011 5.034 0 40 JKAB CN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S/C1=N\c1cccc(C(=O)O)c1 59599978 OCMIVMAGBHITPA-NAKRTNOJSA-N 489.509 5.106 0 40 JKAB O=C(COC(=O)c1ccccc1F)c1ccc(-n2nncc2-c2cc(Cl)ccc2Cl)cc1 62602386 WFGIJLSEVVQGIS-UHFFFAOYSA-N 470.287 5.420 0 40 JKAB CCc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985497 JAUQAGFNVVTWJE-VWLOTQADSA-N 478.614 5.142 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1 101187092 NUSLVQVAMIDFEU-BDTNDASRSA-N 452.432 5.065 0 40 JKAB COc1ccc(-c2csc(NC(=O)CC34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)n2)cc1 101564257 GRBMSMZLHPHTOA-ZNAOMFPMSA-N 461.425 5.881 0 40 JKAB COc1ccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(O)=C32)c(OC)c1OC 102739867 OZJUJEIBZTYYJG-XCLFUZPHSA-N 482.924 5.378 0 40 JKAB CSc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc1 104164952 GGKFSTMHFSOVNW-LQNCWFGHSA-N 492.038 5.360 0 40 JKAB Fc1ccccc1COc1ccc(Br)cc1CNc1ccc(Cl)c(Cl)c1 107027388 QNXSLAZHRKOCPX-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)cc1Cl 107664910 KDYQQAVTQNUMDQ-UHFFFAOYSA-N 490.243 6.134 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1)S(C)(=O)=O 113964374 WXVHTPUTEURJOM-VWLOTQADSA-N 462.615 5.077 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)Nc1ccc(Br)cc1 139014017 OOPVSUKENSMYCE-UHFFFAOYSA-N 488.165 5.047 0 40 JKAB CCOC(=O)c1c(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)sc2c1CCCC2 142397438 ZGFUEDSCTFQABQ-UFRPSLTISA-N 483.589 5.200 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)C2=O)c1 214594992 NIRAFIGVORMIOZ-FSJBWODESA-N 484.404 7.117 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1Cl 222539797 VMXACIIASKXPSA-HSZRJFAPSA-N 473.375 5.061 0 40 JKAB Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)ccc1Cl 223013227 XVOYTDKUVPLPBI-HNNXBMFYSA-N 485.839 5.666 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223034229 XOPQMMYGKNEVSZ-MHZLTWQESA-N 494.632 5.476 0 40 JKAB CC[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1)c1ccc2c(c1)CCCC2 223067269 AZHHDPCICSJDRC-SANMLTNESA-N 462.615 5.556 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)ccc2Cl)c1 223183700 HNCOAULLBFFKIK-GOSISDBHSA-N 483.033 5.737 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(C)cc1 223204670 NNEQVSPNFIUISH-OALUTQOASA-N 491.495 5.323 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 223266052 YPBLPQZJHSZAIY-HSZRJFAPSA-N 475.098 6.243 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 223314654 IKAOPGNGFAWWKK-CUBQBAPOSA-N 456.630 5.401 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(C)cc1 223320209 SCLDDLWJLNIZND-AREMUKBSSA-N 495.088 5.907 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223391650 FITYLXLMWYXSNM-SFHVURJKSA-N 465.059 5.370 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 223395724 UZERUPZPUVPIHH-OAQYLSRUSA-N 465.034 5.434 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1C 223426771 WZJKHQNAEYNPGG-OAQYLSRUSA-N 450.604 5.521 0 40 JKAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 223518035 SGUIRBVGVFODCM-GOSISDBHSA-N 465.034 5.088 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccccn1 223554001 YDBJXGSNFPWXHJ-PKTZIBPZSA-N 481.408 6.216 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 223722491 AUNDQDKFHZVZNP-SFHVURJKSA-N 489.479 5.158 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC1CCCC1 223902407 WUJPSCGSRQIMRA-KRWDZBQOSA-N 463.405 5.157 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(CC)cc1 223933682 OOMZFJDGYNXXOC-HSZRJFAPSA-N 479.448 5.658 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223970905 WPXBWTPXYYKKOU-SVBPBHIXSA-N 487.673 6.141 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 223974164 ZNAHHGOFPBGWGL-GOSISDBHSA-N 493.500 6.011 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 224002066 OYCNNKNOZUCPTF-OAHLLOKOSA-N 483.823 5.502 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1ccc(C(C)(C)C)cc1 224181661 DBDCXQBHRDHGGW-UHFFFAOYSA-N 458.385 7.131 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 224190456 SUJKAEMMJGOZIM-AREMUKBSSA-N 492.660 5.614 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224310675 LTEYEPSQPGZEOR-SVBPBHIXSA-N 467.642 5.732 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 224357443 JMNBWABUMIORSA-VWLOTQADSA-N 463.021 5.437 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 224543854 FJWFRPMPHLNNIH-FQEVSTJZSA-N 495.845 5.061 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1COc1ccc(-c2ccccc2)cc1 224554574 MJTDZMAZGHKVDY-UHFFFAOYSA-N 471.984 7.545 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc(Cl)cc1 224632872 GOJWHQRSSXGJCV-UHFFFAOYSA-N 456.951 5.424 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224693195 LVVDMGHLJUWMPL-DEOSSOPVSA-N 473.057 5.596 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224806358 NUIDVHLLASFBHN-SSEXGKCCSA-N 498.667 5.690 0 40 JKAB CCOc1ccc(-c2cnc(CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)o2)cc1 224863300 SLAKTRVMEJDPBC-UHFFFAOYSA-N 473.495 5.041 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(N2CCCC2)cc1)S(=O)(=O)c1ccccc1 224900861 IIMPHMMOXINFQA-UHFFFAOYSA-N 484.021 5.083 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)ccc1F 224910201 BNONRIRGUBTDHH-ZEQRLZLVSA-N 463.965 6.620 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1Cl 224968835 ZKDDODFBWPZTPW-ZEQRLZLVSA-N 494.041 6.665 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225027721 OOZQEFVNEXAQSN-SSEXGKCCSA-N 482.668 6.465 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 225053339 RFMOBPZTWBJHGQ-DLBZAZTESA-N 451.394 5.013 0 40 JKAB COc1cccc(CN(C(=O)CSc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225115493 SOESVSRFQJZPFS-MHZLTWQESA-N 490.669 5.260 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)c1 225201799 GYLDHANNYOCETG-HXUWFJFHSA-N 485.466 5.475 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 225340693 WHELMXPHTCYVKZ-HZPDHXFCSA-N 469.840 5.911 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 225352653 FARJJQSECGTHHJ-CLJLJLNGSA-N 498.608 5.535 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 225355210 IMJFGSPVZRYQBK-QHCPKHFHSA-N 487.427 5.859 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccccc1 225370599 DOZLUEGBIWTOGD-AREMUKBSSA-N 450.623 5.144 0 40 JKAB CCCC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225458932 KJAMLZLEEPTHRS-DEOSSOPVSA-N 485.466 5.638 0 40 JKAB Cc1ccc(Cn2c(SCc3nc(-c4ccc(F)cc4)no3)nc3ccccc3c2=O)cc1 225535253 NDDXTZSMRWYEAJ-UHFFFAOYSA-N 458.518 5.235 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225633351 BUUKLHGPKOGLJX-MRXNPFEDSA-N 483.461 5.177 0 40 JKAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1cc(Cl)ccc1Oc1ccccc1 225731091 FNWFQISNJVJYNI-UHFFFAOYSA-N 483.749 5.848 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 225739079 UVDABASXNVGDGT-WZONZLPQSA-N 479.448 5.711 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225862830 YEQAPDYRBKINFD-KRWDZBQOSA-N 466.990 5.073 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc2)cc1Cl 225944381 ABYGQOAVRGHQIA-UHFFFAOYSA-N 455.985 6.711 0 40 JKAB Cc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225986638 KXYASIZKLKPZDJ-UHFFFAOYSA-N 485.082 5.568 0 40 JKAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@H](c2nccnc2Oc2cccc(F)c2)C1 257223952 DZQVJPSNORZDFQ-NRFANRHFSA-N 460.553 5.024 0 40 JKAB COC(=O)c1cccc(Cn2cc(/C=C3\SC(=O)N(Cc4cccc(C)c4)C3=O)c3ccccc32)c1 408545478 ZDYIUYLCJBULDJ-YSMPRRRNSA-N 496.588 6.021 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc(C)cc1 408559249 WCVPYKXQUNWZBG-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C(=O)N1Cc1ccc(Cl)cc1Cl 408601437 JVZUWIZYNNINCH-DJKKODMXSA-N 466.292 6.768 0 40 JKAB CC(C)Oc1cccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 408615228 NRFXMBTUERLPHK-LJQANCHMSA-N 468.575 5.059 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408627444 ZRXPNNYDUAPZCY-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)Nc1cccc(Cl)c1Cl 408645568 MAEAICJIWNGBCW-UHFFFAOYSA-N 469.299 6.143 0 40 JKAB COc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)c1 408646451 PFYYCFNQZTUAPE-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3Cl)[C@H](C)C(=O)c3ccccc3)C(=O)[C@@H]2C1 408649574 LJPMIYKOIBMFRH-DZJHOTPTSA-N 487.383 5.043 0 40 JKAB O=C(COC(=O)CN(Cc1ccccc1)Cc1ccccc1)Nc1ccc(Oc2ccccc2)cc1 408666357 HMQSPOXMSMTDEW-UHFFFAOYSA-N 480.564 5.663 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2Cl)cc1 408689497 YHMFFYKTRHQNBY-QFIPXVFZSA-N 495.811 6.253 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1 408694567 KKGYYUCBFARNNX-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc(SCc4ccc(Cl)cc4)sc3c1)[C@H]1C=C[C@H]2C1 408748387 ACQKZGQYUZQSKU-FEBSWUBLSA-N 452.988 5.554 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)O)cc3s2)c1 408750570 OVKKHYUYBZNLQQ-RTBURBONSA-N 497.642 5.473 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1 408921731 WCWIAVIIJTXODX-MRXNPFEDSA-N 461.008 5.569 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 408924002 PQRAXWPSGJSFJF-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 409101777 XWZHQRMUEIZOBT-UHFFFAOYSA-N 469.397 5.896 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1ccccc1 409112076 AUYIMWNWNZGLDJ-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB O=C1S/C(=C/c2cc(Cl)cc(I)c2O)C(=O)N1CCCc1ccccc1 409127079 CSKWXPQCVWUYRY-MHWRWJLKSA-N 499.757 5.319 0 40 JKAB O=C1S/C(=C/c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)C(=O)N1Cc1ccccc1 409169785 RLMMLGBXPOXDQZ-CIAFOILYSA-N 491.931 6.451 0 40 JKAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 409177720 GPWYVYZNQNLVNF-UHFFFAOYSA-N 495.453 6.224 0 40 JKAB Clc1ccccc1COc1c(Cl)cc(CNc2ccc(Br)cc2)cc1Cl 409206780 PUNYDBFBVGEWEF-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1cc3c(cc1Br)OCO3)[C@H]1Cc3ccccc3[C@H]21 409333000 ACHQTLFZXCDZFW-AMHTUMDSSA-N 464.315 5.347 0 40 JKAB CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)CC1 585281264 XYWCJPVFUDPORJ-GDLZYMKVSA-N 495.639 5.675 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)N(C)CCc3ccccc3)ccc21 643575511 LDANWLYVKDSYJB-UHFFFAOYSA-N 477.693 5.776 0 40 JKAB CCN1CCCCCCN(C(=O)c2cc(F)cc(F)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582420 YZIAHWNADOCLST-RSXGOPAZSA-N 484.587 5.833 0 40 JKAB O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2cc(Br)ccc2oc1=O 1889211549 GBVZAOZHMGEJJX-UHFFFAOYSA-N 485.403 5.732 0 40 JKAB C[C@H]1CC[C@@]2(C)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C 2060989293 NBGQZFQREPIKMG-HALLRCBTSA-N 456.711 7.090 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)c4ccccc4C)cc3)n2C)cc1 669487 XKLDFSNFXSNOGV-UHFFFAOYSA-N 471.586 5.082 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)nc2-c2ccc(OC)cc2)cc1 691755 RLFBHKHZSKOCBI-UHFFFAOYSA-N 472.570 5.262 0 40 JKAB COc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)/C=C/c4ccccc4)ccc32)cc1OC 708530 NFHYURNKRCIKIJ-RVDMUPIBSA-N 483.564 6.031 0 40 JKAB biogenic Cc1ccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1 925544 FGHRSTFQZNLFCY-UHFFFAOYSA-N 480.655 5.587 0 40 JKAB Cc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1 1333091 TWJGDMKKLJBHKD-QHCPKHFHSA-N 460.534 5.008 0 40 JKAB COc1cc2cc(CN(Cc3ccco3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2cc1OC 1335690 UCAIJMZBAXOHAP-UHFFFAOYSA-N 467.909 5.026 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCCOc1ccc(C(C)(C)C)cc1 1773521 YMJCXCSXDNKVMJ-UHFFFAOYSA-N 465.615 6.687 0 40 JKAB CC(C)[C@H]1Cc2c(sc3nc(SCc4cccc5ccccc45)n(-c4ccccc4)c(=O)c23)CO1 1807125 QJVDOOZTYKFKAX-XMMPIXPASA-N 498.673 6.990 0 40 JKAB CC(C)CNC(=O)c1cc2ccc(OC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2oc1=O 1810946 XWLMKGNAGROSHP-XBXARRHUSA-N 460.313 5.104 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)c1 1864007 NGKRCPOSNQEORY-UHFFFAOYSA-N 450.922 6.303 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)N(c1ccccc1)c1ccccc1 2074344 LFMJUFUMRHPYPH-UHFFFAOYSA-N 490.632 6.374 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)cc1 2106311 OHULPGHBQKIWGK-MUUNZHRXSA-N 481.592 6.330 0 40 JKAB biogenic Cc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1 2177270 URMNGJVWZMZUGD-MHZLTWQESA-N 489.402 7.652 0 40 JKAB CCC[C@@H]1Cc2c(sc3nc(SCc4ccc(Br)cc4)nc(N)c23)CO1 2225409 OTMOSPLPPGFQCR-CYBMUJFWSA-N 450.427 5.570 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 2331052 WXUCCUKLMUXTDG-UHFFFAOYSA-N 476.623 5.700 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3ccc(C)cc3)sc2c1 2342674 NZJNIGFXIXSUEN-HSZRJFAPSA-N 468.534 5.778 0 40 JKAB Cc1cc(NC(NC(=O)CCc2ccccc2)(C(F)(F)F)C(F)(F)F)n(-c2ccccc2)n1 2348574 MAVCUJZYCCCHAD-UHFFFAOYSA-N 470.417 5.163 0 40 JKAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(OC)c(OC)c1 2379505 DSDLHAULPMQRBJ-QRRWFCJLSA-N 482.561 6.301 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccc(Cl)cc2)cc1 2447656 DMWFVQGDQZTGRN-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1C(F)(F)F)N1CCCC1 2620353 HUMGPCMXGWAIBY-UHFFFAOYSA-N 466.916 5.321 0 40 JKAB FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c(NCCC4=CCCCC4)ncnc32)c1 2714846 NFPXFBAETSXEEF-UHFFFAOYSA-N 462.519 7.409 0 40 JKAB CCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@H]2c2ccc(F)cc2)cc1 2724399 WNJNSNWLGMLDOO-HSZRJFAPSA-N 483.337 5.171 0 40 JKAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(Cl)cc2)cc1 3006610 KLJQHLQVCFUHRQ-HSZRJFAPSA-N 467.949 5.184 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(Cl)c4)c3N2)cc1 3012659 NGTHQJVSYZFGKT-QZTJIDSGSA-N 469.294 6.411 0 40 JKAB O=C(N[C@H](c1ccccc1)C(Cl)(Cl)Cl)N[C@H](c1ccccc1)C(Cl)(Cl)Cl 3138940 CGVDWNUCPSQMJI-ZIAGYGMSSA-N 475.030 6.509 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)Nc1ccccc1 3274889 DVRKIYWJSGJRHZ-UHFFFAOYSA-N 471.424 5.944 0 40 JKAB O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)Nc1ccc(I)cc1 3284548 JKGFAYBYGUURDC-UHFFFAOYSA-N 484.504 5.047 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCC2)ccc1Br 3295761 WEAFCRDAJKPDAD-UHFFFAOYSA-N 489.414 6.001 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)N(C)CC(=O)Nc1c(C)cccc1C 3326286 BQNXTKDKKGQLPK-IBGZPJMESA-N 493.629 5.106 0 40 JKAB CC(=O)N1CCN(c2ccc(Oc3nc(-c4cccs4)nc4sc5c(c34)CCCC5)cc2)CC1 3452367 BESMOSBHDHEELO-UHFFFAOYSA-N 490.654 5.759 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)o2)cc1 3592958 JUTYAJYHYRBXBS-UHFFFAOYSA-N 467.934 5.922 0 40 JKAB COc1ccccc1C(=O)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3655369 GKRCWIBLMJXRQN-UHFFFAOYSA-N 450.288 5.687 0 40 JKAB CC(C)(C)c1ccc([C@@H]2NC(=O)c3sc4nc(C5CC5)cc(-c5ccccc5)c4c3N2)cc1 6146215 BMWDVPWORNORMT-VWLOTQADSA-N 453.611 6.992 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccc(Cl)cc2)cc1 6245394 YPNGLYINJLHGRR-UHFFFAOYSA-N 498.439 6.225 0 40 JKAB COc1ccc(C2=NN(c3cc(Cl)ccc3Cl)[C@H](c3ccc(Br)cc3)C2)cc1 6924890 FIDUWQVUBUKOLP-NRFANRHFSA-N 476.201 7.120 0 40 JKAB Cc1c(Cl)ccc2c(C(=O)Nc3ccc(C(=O)OCC(C)C)cc3)cc(-c3cccs3)nc12 8384455 PLNQIHGDAVJKAR-UHFFFAOYSA-N 479.001 6.990 0 40 JKAB Nc1c(C(=O)c2ccc(-c3ccccc3)cc2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 8412869 CPPRJBMCZWHRLT-UHFFFAOYSA-N 474.507 7.462 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 8596549 IGMVBBDIDAZGJF-SFHVURJKSA-N 484.637 5.627 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2ccc(S(=O)(=O)N3CCCCC3)cn2)c2ccccc2)c1 8719216 JRRUKHNSSYDOTO-VWLOTQADSA-N 495.670 5.345 0 40 JKAB Cc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 8756066 YOEUCFXFQQMHMR-NRFANRHFSA-N 457.549 5.864 0 40 JKAB COc1cccc2c1O[C@@H](c1ccc3noc(-c4ccc(C)cc4)c3c1)N1N=C(c3ccccc3)C[C@@H]21 8763758 LMGNCNFXXORNDV-DHIFEGFHSA-N 487.559 7.054 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1Cl 8835769 WJGKKBXLYTZUJS-UHFFFAOYSA-N 492.350 5.748 0 40 JKAB Cc1cccc(C)c1NC(=O)CNC(=O)c1cc2c(C)nn(-c3cccc(Cl)c3)c2s1 8862513 DZRCEVAUWZHEOF-UHFFFAOYSA-N 452.967 5.034 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(Cl)c(C)c2)CC1=O 8871309 GQRPBHLWBSIFPW-HXUWFJFHSA-N 490.003 5.996 0 40 JKAB COCc1oc2c(cc(NS(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc32)c1C(=O)OC 8871960 ZQQVVSMTPJPYJT-UHFFFAOYSA-N 467.543 5.245 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 8894773 DUJRIHQFWIDYAI-UHFFFAOYSA-N 481.556 5.662 0 40 JKAB COc1cc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 9200141 BPSSTVRREGZSCH-XMMPIXPASA-N 459.473 5.009 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2N=CNC2=N3)c1OC 9292344 ZTZGLBDKDPCNGV-ILBGXUMGSA-N 490.922 5.301 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3OC)nnc2-c2ccc(Cl)cc2)cc1 9309015 QIDFGQHKIRKXCB-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2cccc(Oc3ccccc3)c2)cc1 9332410 ZQRULJZEGVHRLF-UHFFFAOYSA-N 492.575 6.724 0 40 JKAB Clc1ccc(/C=C/C2=Nc3ccccc3N[C@H](c3ccc(Cl)cc3Cl)C2)c(Cl)c1 9358793 HLKSNPOOTUAGTJ-CJHOVAGGSA-N 462.207 8.643 0 40 JKAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc3ccccc23)cc1 9391286 SRACYGZPWAHXOH-MHZLTWQESA-N 483.564 5.684 0 40 JKAB COc1cccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)cc2OC)c1 9425494 VPWQETRWSBVHPF-INIZCTEOSA-N 492.597 5.251 0 40 JKAB COc1cc(/C=C2\SC(=O)N[C@@]23Oc2ccccc2[C@@H]2CC(c4ccccc4)=NN23)ccc1O 9431871 FOHFHXSVYMBXIT-LRYHEJMWSA-N 471.538 5.096 0 40 JKAB CS(=O)(=O)c1ccc(-c2csc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)n2)cc1 9666004 SKJAAPPCNXVLSE-QFIPXVFZSA-N 480.636 5.686 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@H](c2cccc(F)c2)N(c2ccc(Br)cc2)C3=O)cc1 9679054 QZSLYSBIQSYBPC-QHCPKHFHSA-N 478.321 5.737 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4cccc(OCc5ccccc5)c4)cc3n2)cc1 9778321 IDAAXRLXQLNLKD-UHFFFAOYSA-N 450.498 5.260 0 40 JKAB O=C(c1ccco1)N1N=C(c2ccccc2)C[C@H]1c1cc2cc3c(cc2nc1Cl)OCCO3 9781705 MNZWRYJLAGTUEB-FQEVSTJZSA-N 459.889 5.244 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCc3nnc(-c4ccc(Br)cc4)o3)o2)cc1 9789769 RSRPUGRXZRTPCZ-UHFFFAOYSA-N 486.395 5.688 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1C 9834769 IWTJLGCSSGGKPX-UHFFFAOYSA-N 471.626 5.007 0 40 JKAB CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(CC)cc3)c3ccc(OCC)cc3c2=O)cc1 9856064 YFGLSCGEZWSOPZ-UHFFFAOYSA-N 498.579 5.231 0 40 JKAB COc1ccccc1N1CCN(C(=S)Nc2cc(Cl)ccc2Oc2ccccc2)CC1 9877226 RLIDTUADUSFFHE-UHFFFAOYSA-N 453.995 5.660 0 40 JKAB COc1ccc(NC(=O)CNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Cl 9892749 PLLJCYCDVVBZQO-UHFFFAOYSA-N 475.940 5.071 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 10039261 HVLGLDLPDPDSKA-NYYWCZLTSA-N 477.369 5.455 0 40 JKAB O=C(NCCCN1CCCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 10111306 OISSYBGVAGSVNA-AREMUKBSSA-N 486.081 5.110 0 40 JKAB CC(=O)N1c2ccccc2[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C 10153241 ZIFQDFPBHYWHJS-MZNJEOGPSA-N 454.979 5.422 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)NCc2ccc(Cl)cc2)nn1 10456082 BQBZYPIBQXBXSD-UHFFFAOYSA-N 485.009 5.777 0 40 JKAB Cc1cccc(CSc2ncc(Cl)c(C(=O)Nc3nc(C)c(C(=O)OCC(C)C)s3)n2)c1 11914524 ONWOBZDOVHXMHZ-UHFFFAOYSA-N 491.038 5.561 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4)=NN32)cc1 12193277 YMGAYBZOQGQJQH-GGXMVOPNSA-N 456.586 6.897 0 40 JKAB CCOc1ccc(-c2nc(CSc3nnc(Nc4c(C)cccc4C)s3)cs2)cc1 12638415 GTYOOKNCMKUGAR-UHFFFAOYSA-N 454.646 6.713 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1c(C)cc(C)cc1Cl)CC2 12882582 WVDYTCOXRGKLAU-VWLOTQADSA-N 471.022 5.622 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)N(Cc1ccco1)CC(F)(F)F 13028125 VDPNSRXOYWIENB-UHFFFAOYSA-N 474.302 5.115 0 40 JKAB CCCn1c([C@H](Cc2ccccc2)NC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21 13030935 RQIFRIAQFYUQQA-QFIPXVFZSA-N 473.573 5.186 0 40 JKAB NC(=O)c1cc(-c2cs/c(=N\c3ccc(Cl)cc3Cl)n2CCc2ccccc2)ccc1O 13098457 BJZCDYPCTREWIB-COOPMVRXSA-N 484.408 5.803 0 40 JKAB C[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 13134682 VKYVJPSHNWWEJW-CQSZACIVSA-N 462.760 6.349 0 40 JKAB Cc1ccc(CSc2nnc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)s2)cc1 13141881 PLJDMHWDYSSTPN-SFHVURJKSA-N 487.050 5.283 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)c(F)c2)c1 13497967 LDXXUERYBFPDTQ-AREMUKBSSA-N 480.605 5.580 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13499285 QNAIOQLOQGAEFE-HSZRJFAPSA-N 450.631 5.254 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3F)[C@@H]2C(=O)N1c1cccc(-c2ccccc2)c1 13807022 CMEDXUQINCEJCE-VJGNERBWSA-N 464.496 5.544 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)Oc1ccccc1Cl 13870851 MNAAURWCYXSZDT-AWEZNQCLSA-N 465.406 5.784 0 40 JKAB COc1cccc2cc(-c3nc(-c4ccc(Cl)cc4)cs3)/c(=N/c3nccs3)oc12 13943531 OVAXPXIBZBWRLL-QOMWVZHYSA-N 451.960 6.574 0 40 JKAB O=C(Cc1csc(SCc2ccc(Cl)cc2Cl)n1)NCCc1c[nH]c2ccccc12 13970436 RYECOJUSBHWVBP-UHFFFAOYSA-N 476.454 6.125 0 40 JKAB Cc1cc(C)nc(NC(NC(=O)c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C(F)(F)F)c1 15277013 IGZZRLGCFVBDCZ-UHFFFAOYSA-N 460.205 5.668 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(Cl)sc2Cl)ccc1C 15633188 OTYRQAHLZGHOMA-UHFFFAOYSA-N 471.387 5.425 0 40 JKAB CCc1ccc(S(=O)(=O)N[C@H](c2nnc(-c3ccccc3)o2)c2ccccc2Cl)cc1 16162035 YPMLQJIMMMTITI-NRFANRHFSA-N 453.951 5.020 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)c1 16193222 SGOLRJAUSKWUPR-UHFFFAOYSA-N 482.030 6.532 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(Br)cc2)oc1NCc1ccc(C)cc1 16750187 MJEQXEWCOFHYJE-UHFFFAOYSA-N 479.311 5.916 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(F)cc3)nc3c(sc4ncccc43)c2=O)cc1 16845321 SKTADZUSGIWZMA-UHFFFAOYSA-N 490.585 5.233 0 40 JKAB O=P(Oc1ccccc1)(Oc1ccccc1)[C@@H](Nc1ccc(C(F)(F)F)cc1)c1ccccc1 17106199 WWWILLQYIBPKKB-RUZDIDTESA-N 483.426 8.167 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2c[nH]c3ccccc23)cc1 17135358 YHQYBMXINUTMQK-UHFFFAOYSA-N 469.570 5.463 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3cccs3)c2-c2nc3ccccc3s2)C1 17297223 KBUPCCDOQGTAAT-UHFFFAOYSA-N 469.613 5.853 0 40 JKAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 17824289 LWODHHPUMNDSQK-FKBYEOEOSA-N 453.325 5.353 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 19855615 KEBLCFJWAMLLDL-UHFFFAOYSA-N 487.021 5.696 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2C)Cc2ccc(Cl)c(Cl)c2)cc1 20011562 SAONMFVTAZXRTH-UHFFFAOYSA-N 495.403 5.579 0 40 JKAB Cc1ccc(F)cc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 20011934 BUCUTLBXXXKATJ-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1cc(Cl)ccc1Cl 20151999 GRTNGSMRUVYCNG-UHFFFAOYSA-N 455.750 5.526 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4nc(NC(=O)c5ccco5)sc4c3)o2)cc1Cl 20411081 RECXIEDKKYCOBR-UHFFFAOYSA-N 477.929 6.616 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc(C)c1Cl 20528987 COYFFGPTYCYNGM-UHFFFAOYSA-N 492.447 5.322 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1 22751183 URXYDVXRMIHYJF-UHFFFAOYSA-N 492.840 7.050 0 40 JKAB Cc1ccc(NC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccc(F)cc2)cc1F 23126102 HQQVBPKWIAGAHQ-UHFFFAOYSA-N 498.576 6.079 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(Cc2cccs2)Cc2cccs2)cs1 24466355 CKSKQTRHBRSWNT-VAWYXSNFSA-N 479.652 6.193 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccccc1 32616805 DCFNHYAOXJVTGD-VWLOTQADSA-N 453.973 6.951 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4Cc5ccccc5CN4C(=O)c4ccco4)cc3)sc2c1 33713848 ZECPQEBKHQBMAC-DEOSSOPVSA-N 493.588 6.071 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C2=O)o1 34735869 BWWYFSMTVZSYPR-NVMNQCDNSA-N 488.861 5.124 0 40 JKAB Cc1cc2nc(CSc3ccc(NC(=O)Nc4cc(Cl)ccc4Cl)cc3)cc(=O)n2o1 35429636 DRPRTGVFRSBJTB-UHFFFAOYSA-N 475.357 5.839 0 40 JKAB COc1cccc(CSc2nnc3n(Cc4ccc(C(C)C)cc4)c(=O)c4sccc4n23)c1 35528253 WZIIATVEVYKOBY-UHFFFAOYSA-N 476.627 5.578 0 40 JKAB O=C(CSc1ncnc2nc(N3CCc4ccccc4C3)sc12)Nc1ccc(F)c(Cl)c1 35533924 WWLWAEQIRBJSEC-UHFFFAOYSA-N 485.997 5.172 0 40 JKAB CCC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@@H]1c1c(F)cccc1Cl 35684017 ZRYNQQUWTGIDEX-JOCHJYFZSA-N 485.968 5.368 0 40 JKAB CN1CC2=C(N=C3SC=C(c4ccc(F)cc4)N3[C@H]2c2ccccc2)/C(=C/c2ccccc2)C1 36007033 RJAVOASLMSYNDF-KODJDXEOSA-N 465.597 6.567 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)c(Cl)c3)cnc2SCC(=O)Nc2ccccc2)cc1 44086592 UGRNOOXYDVRPDT-UHFFFAOYSA-N 468.409 6.885 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 44791698 NAQQQJNUGDGXDR-UHFFFAOYSA-N 468.884 5.193 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)ncn2)C1 49006757 NAZBHQDKBMKNQR-STQMWFEESA-N 458.937 5.362 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)CC1 57316546 HWFQTZHCVFOTAU-VGOFMYFVSA-N 492.689 5.031 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)cc1 57489057 GANDKIXXBVFTOT-UHFFFAOYSA-N 469.657 5.616 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)c1 57489127 YIQVKFCNHSCDFO-UHFFFAOYSA-N 455.630 5.110 0 40 JKAB Cc1cc(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc(C)c1Cl 62588320 OFTATYUCGFXRJX-UHFFFAOYSA-N 483.395 6.083 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)N[C@H](C)CCc2ccccc2)nc2ccsc2c1=O 67217430 JHUPLVWTVRHLOS-QGZVFWFLSA-N 481.618 5.124 0 40 JKAB Cc1ccc(NC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2cccc(F)c2)cc1F 67245059 OIWNPHFYAAUWKI-UHFFFAOYSA-N 498.576 6.079 0 40 JKAB Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3ccc(C(C)(C)C)cc3)c(=O)c12 67260428 JFGYSLKVQVOZMY-UHFFFAOYSA-N 491.016 6.483 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@H]2CCCN2C(=O)OCc2ccccc2)cn1)C1CCC1 72215438 CVKXVTHUENWKDH-JOCHJYFZSA-N 451.567 5.849 0 40 JKAB O=C(CCc1nc(-c2ccsc2)no1)N(CCN1CCCC1)Cc1ccc(Cl)c(Cl)c1 72276926 QMWTUYSKABVNNK-UHFFFAOYSA-N 479.433 5.162 0 40 JKAB COCc1nc(N2CCCC[C@H]2c2nnc3n2CCCC3)c2c(-c3ccccc3)csc2n1 95393718 OUYBSVPNDUUNPA-IBGZPJMESA-N 460.607 5.164 0 40 JKAB Cc1c(C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1 95566536 VZZJRYRQSPEMTK-IRXDYDNUSA-N 485.506 5.822 0 40 JKAB in-vitro O=C(Cn1cnc2ccc(Cl)cc2c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96812220 HKTWDSAKXFVENU-DGNAHBTNSA-N 488.931 5.059 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc4ccccc34)nc3ccccc3c2=O)nc1 102209399 ZNBJYOQILUKDJJ-GOSISDBHSA-N 466.566 5.362 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)N[C@H](C)c5ccccc5)C4)nc23)cc1 106002012 SFFVKDORCFDUOD-NQIIRXRSSA-N 472.614 5.054 0 40 JKAB O=C1S/C(=C\c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1ccccc1Br 106726013 QIVAGNOXMXGPMA-IDUWFGFVSA-N 492.192 5.929 0 40 JKAB CC(=O)O[C@H]1C=C2[C@H](OC(C)=O)C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC1 118913863 KFYYRJPCJHIFRL-PQCMAULGSA-N 486.737 7.501 0 40 JKAB biogenic,in-vitro CCOC(=O)c1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)sc2c1CCCC2 142397022 ZGFUEDSCTFQABQ-GHLAPBLSSA-N 483.589 5.200 0 40 JKAB CC(C)C(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1 195999388 QOBBAHCSPMROMV-UHFFFAOYSA-M 479.208 5.477 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1 223030183 XUSPTTDFYOWFNF-FQEVSTJZSA-N 489.454 5.087 0 40 JKAB O=C(NCc1ccco1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223210771 SKTKNKKYSAJSKM-NDEPHWFRSA-N 484.571 5.308 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 223406383 QOYARQIOTCKFCP-HSZRJFAPSA-N 458.643 5.398 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccc(OC)cc2)o1 223447007 DACSMXXJSCYDPV-FTJBHMTQSA-N 499.592 5.310 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n(-c2ccccc2)c1C 223518337 OOPONVFSCBKDQC-UIOOFZCWSA-N 453.615 5.365 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 223636417 WAXVJILGFDVYSY-DEOSSOPVSA-N 487.402 5.451 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(F)cccc1Cl)[C@H](C)C(=O)NC1CCCC1 223760336 KUUBUIJBHZEWQU-GOSISDBHSA-N 477.045 5.497 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223773974 KOBKISFECCSYCX-IZLXSDGUSA-N 476.605 6.211 0 40 JKAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)s1)c1ccccc1Cl 223824867 BRIIWAUCKXBOKG-UHFFFAOYSA-N 486.962 5.037 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC1CCCC1 223940250 BGQLEKZCFOZXIX-QGZVFWFLSA-N 463.405 5.157 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223987779 MJYNVEKLFGXFPB-RPWUZVMVSA-N 489.004 5.056 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(C)c1 224016487 VZTIXKXGXHEVHI-NEKDWFFYSA-N 472.629 5.101 0 40 JKAB C[C@@H]1CCCN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)cn2)C1 224017895 INWFIEAXZVHJJG-GOSISDBHSA-N 459.059 5.006 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br 224099502 LJSDTDBRGYUMGE-IBGZPJMESA-N 489.454 5.141 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)[nH]1 224147833 RQAKSHNMZWXVOT-MZXZQTHYSA-N 480.081 6.031 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)OC)c3)o2)cc1 224355156 TXRGZPNHJNFMTP-UIOOFZCWSA-N 483.593 5.868 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 224388888 BHSXQXJIIXPEJL-VWLOTQADSA-N 497.466 6.091 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224455863 JTZIWIGHEHXJFF-AREMUKBSSA-N 476.592 5.068 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccc(C)c(C)c1 224621298 WXMAWMFOHUPQCP-UHFFFAOYSA-N 478.803 7.494 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1COc1ccc(C)c(C)c1 224626557 UGPCBWCJKQNLQA-UHFFFAOYSA-N 493.556 5.337 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224652712 NPRCIPKWPVPALK-AREMUKBSSA-N 450.667 5.805 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224702816 PDQYAVWMRCHLHZ-OAQYLSRUSA-N 469.840 5.769 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)c1ccc(F)cc1 224757429 YNDLTOIARLAWRI-UHFFFAOYSA-N 474.557 5.296 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)c(OC)c1 224803231 FQFRHOCSLRZVDL-DNQXCXABSA-N 450.608 5.275 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)cc1 224910821 VCFNUXVNGOWFSK-UIOOFZCWSA-N 473.573 6.365 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 224938674 NENDGDDYUGVGPJ-DEOSSOPVSA-N 491.097 5.801 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1Cl 224954414 RXMYRNWTSGEMTN-GOTSBHOMSA-N 464.978 5.364 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccccc3)o2)N1CCCNc1ccccc1 225054756 VELKENCGRJKXFN-FTJBHMTQSA-N 454.599 5.816 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)cc1Cl 225120614 BKCLXNKELOUWCC-WOJBJXKFSA-N 457.024 5.568 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225144040 SEUYJUAJMWRYFC-HXUWFJFHSA-N 471.041 5.708 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C 225150836 UDXSWLIFFCKILB-UHFFFAOYSA-N 481.599 5.005 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 225289880 IEUBBWSBPNJACA-MUUNZHRXSA-N 488.697 5.785 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 225313342 RZPOUOAMHDTYGI-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 225332507 NJKWELGUVXOBJX-MOPGFXCFSA-N 479.448 5.793 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1 225350356 WEPDIQCBDRVGCI-SVBPBHIXSA-N 468.626 6.145 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 225353864 VBPSFFALSPPXAI-IZZNHLLZSA-N 487.650 6.790 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1C 225461763 BFTQZNYUNZXQCI-AREMUKBSSA-N 476.592 5.069 0 40 JKAB CC[C@H]1CCCCN1CCCNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225583096 ZQWHVPUPFMEBIB-VWLOTQADSA-N 465.707 6.156 0 40 JKAB COc1ccccc1C1OCC(C)(C(=O)Nc2ccc(OC(C)C)c(C(F)(F)F)c2)CO1 225954576 MVXKKDOENWZYGX-UHFFFAOYSA-N 453.457 5.192 0 40 JKAB Cc1ccc(-c2nc(CSc3nc4c(-c5ccccc5)c[nH]c4c(=O)n3C3CC3)c(C)o2)cc1 252572363 ZCORCLXYEFCJKH-UHFFFAOYSA-N 468.582 6.291 0 40 JKAB C[C@@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCC(=O)O)CCc3cccc(Cl)c3)ccc2O1 257210218 BTRKNZMXLIMBTF-MUUNZHRXSA-N 477.988 5.436 0 40 JKAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1nccc2ccccc12 257219088 DFNKUHMTKJOOPF-IOHSPMLXSA-N 467.613 5.240 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(CCc2ccccc2)n1 257329911 XLZJDMQNLFLEPJ-UHFFFAOYSA-N 472.560 6.405 0 40 JKAB Cc1ccsc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2C[C@H](C)C[C@@H](C)C2)c(Cl)c1 260924227 SGVKAVGUEWEEQK-PYMOVNHWSA-N 497.133 6.764 0 40 JKAB COc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCC(=O)Nc1ccccc1 408556526 JGUJXQCCWORWNO-UHFFFAOYSA-N 475.770 5.741 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(F)c(Cl)c3)cc2Cl)cc1Cl 408609847 PCDBNMBYXYRNJE-UHFFFAOYSA-N 467.755 6.724 0 40 JKAB O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)Nc1ccc(Oc2ccccc2)cc1 408625091 IACROOSQMZTJAJ-UHFFFAOYSA-N 490.968 5.947 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3ccccc3Cl)c(OCC)c2)C(=O)O)n[nH]1 408631342 HUUMZCORDJHDNJ-MOSHPQCFSA-N 473.982 5.606 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(F)cc1)Nc1ccc(Oc2ccccc2Cl)cc1 408647658 TWSNWBJGIMAFMI-UHFFFAOYSA-N 470.884 5.172 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1 408648735 YVSDIKRHHSSLLE-OAHLLOKOSA-N 460.313 5.735 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2cc(Cl)ccc2C)c1 408693985 GMFMQJBJXHGSNU-UHFFFAOYSA-N 494.982 7.249 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3c(C)cccc3C)nc2-c2ccc(Br)cc2)c1C 408699481 XDJYFFKUHBVFEJ-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB Cc1cccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)c3ccccc32)c1 408872500 FLEHEPNDZIWUEB-QFEZKATASA-N 499.567 5.812 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc12 408875650 GSDSCSBJFSHHGT-BKUYFWCQSA-N 468.372 6.238 0 40 JKAB Cc1ccc(Cl)cc1NCc1ccc(OCc2ccc(Br)cc2)c(Br)c1 409111893 CZPHWJCROLDBJU-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCCc1sc2nc(SCC(=O)c3ccc(Cl)cc3)n(-c3ccccc3)c(=O)c2c1C 409114772 QESSBZDJIDHNTH-UHFFFAOYSA-N 469.031 6.337 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)Nc1ccc(Br)cc1 409152491 FNQZKNAOIULURX-OQLLNIDSSA-N 485.281 5.143 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2cccc(Cl)c2)cc1 409166305 DDKVKWLUEAPWTN-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB Cc1ccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccc(Cl)cc3)c3ccccc3)cc2)cc1 409179650 SHCKRZYNJVOKNK-MUUNZHRXSA-N 470.952 7.008 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)C(c3ccccc3)c3ccccc3)n2C)cc1 409196811 XYXVBQJDJYZFCY-MVJHLKBCSA-N 490.628 6.689 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccc(Br)cc4)cc3)C2=O)c1 409244978 LOAOWRXXVLGRJU-OEAKJJBVSA-N 477.358 5.429 0 40 JKAB CCc1cccc(C)c1NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 409249157 SMJXEEXDVCLEAO-HXUWFJFHSA-N 450.604 5.168 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccccc1 409259381 ZDQIBMWNPNHRDL-UHFFFAOYSA-N 468.553 6.507 0 40 JKAB CCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409265789 PFPDEAHGWOBVRE-DGJJJGPMSA-N 479.624 6.375 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2cccc(C)c2C)cc1 409312168 JVNUBLRJYMUOIE-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 409328673 ZSVGXNXBGWRWEN-LLVKDONJSA-N 455.798 5.559 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc2ccccc2c1 409355137 JEFIMDWOTQYYKO-UHFFFAOYSA-N 482.609 6.223 0 40 JKAB C[C@@]1(Cc2cccc(Cl)c2)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1 585267685 UPPJATOFKKCDJI-MHZLTWQESA-N 481.951 5.533 0 40 JKAB Cc1ncccc1C(=O)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1 643569464 GYPJZQPCJINCIX-UHFFFAOYSA-N 493.449 5.113 0 40 JKAB CC(=O)N1CCCCCCCCN(S(=O)(=O)c2cccc(OC(F)F)c2)Cc2ccccc21 643589253 SZCYGRFEZUHFHU-UHFFFAOYSA-N 480.577 5.186 0 40 JKAB CCCc1ccc(OCC(=O)O)c(-c2cc(-c3cccc(OC)c3OC)n(Cc3ccccc3)n2)c1 2037872923 ZYCWPDNLWZTUMS-UHFFFAOYSA-N 486.568 5.699 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 867032 TTWRCEJYIVWEGS-HZPDHXFCSA-N 487.284 5.919 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2-c2ccccc2)c1C 898645 KSSWDMJNZYYAKI-UHFFFAOYSA-N 461.566 5.366 0 40 JKAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 905599 AJYZPVUHVOKXEV-GOSISDBHSA-N 473.573 5.044 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2cnccn2)cc1 921858 WJLVAQBEZARTLO-MHZLTWQESA-N 488.607 5.572 0 40 JKAB CCOC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1 934309 RISDWJVKWISQFB-UHFFFAOYSA-N 487.224 5.309 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(F)cc4)CC3=O)cc2)cc1C 993356 YVAYXHCYTHUZPT-FQEVSTJZSA-N 461.489 5.014 0 40 JKAB O=C(c1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1)N1CCCCC1 996279 QYQJNXVVRZRTKM-UHFFFAOYSA-N 463.331 5.029 0 40 JKAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 1108140 WWQOSNYHYBUXEN-VWLOTQADSA-N 487.508 5.442 0 40 JKAB biogenic Cc1cc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2cc1C 1329184 VUNLTBGTRWTUKY-UHFFFAOYSA-N 489.641 5.229 0 40 JKAB COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)OCc2ccccc2)cc1OC 1575024 LWRLPLLOWTZFBD-HSZRJFAPSA-N 477.557 5.200 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccc(Cl)c(Cl)c1 2062266 VDHSSMGCGRQLKT-UHFFFAOYSA-N 496.575 7.470 0 40 JKAB CC[C@@H](COC(=O)Nc1ccc(Cl)cc1)N1C(=O)CS[C@@H]1c1ccc(Cl)cc1Cl 2067006 CRDGHSMIXSOPJZ-HNAYVOBHSA-N 473.809 6.248 0 40 JKAB COc1cc(C(=S)N2CCCCC2)cc(Br)c1OCc1cccc2ccccc12 2142363 CRMGIMZKPRJPGH-UHFFFAOYSA-N 470.432 6.351 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccccc2Cl)S1 2206718 RRGDMDLZTKKEBM-JOCHJYFZSA-N 474.007 5.455 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1Cl 2220772 RHRSAUNLRVCYQG-UHFFFAOYSA-N 473.710 5.877 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1cc(Cl)ccc1Cl 2394681 FUZOKRCQBKVUES-UHFFFAOYSA-N 465.387 5.686 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)cc1 2398814 CAEIBPMZYRKQPT-UHFFFAOYSA-N 464.978 5.600 0 40 JKAB COc1cc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)cc(OC)c1 2444933 RYUZPNGINLCAAK-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1 2450462 KKUVAKLLPAKJBC-UHFFFAOYSA-N 481.021 6.313 0 40 JKAB COc1ccccc1NC(=O)c1ccccc1NC(=O)COc1ccccc1-c1ccccc1 2618115 PENYKLYAFFTLGT-UHFFFAOYSA-N 452.510 5.632 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccccc3Cl)nc3c(oc4ccccc43)c2=O)cc1 2692611 HOSJHPQGQPHKFP-UHFFFAOYSA-N 489.984 5.884 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccc(F)cc5)CC4)ncnc32)cc1 2715161 JLAYPVNHBKXMMV-UHFFFAOYSA-N 479.559 5.562 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(I)o1)Nc1ccccc1-2 2742940 ODNNVZWYHGWRLN-KRWDZBQOSA-N 494.358 5.522 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3Cl)c2C(=O)OC)cc1 2889709 FXZISPCSCPVEFO-UHFFFAOYSA-N 450.343 6.160 0 40 JKAB O=C(NCCC1=CCCCC1)c1ccc2c(=O)n(Cc3ccccc3Cl)c(S)nc2c1 2969725 LDSNHHXZKDCHAI-UHFFFAOYSA-N 453.995 5.007 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 3194153 CDGQIZIZWCBRMJ-LBPRGKRZSA-N 481.323 5.052 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)C1c3ccccc3C2(Br)c2ccccc21 3211694 VXEVLJSBZAFSRR-ISQHLFTMSA-N 498.298 5.609 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1nc(-c2ccc(Br)cc2)cs1 3223731 MVNSLUZRMBABQW-UHFFFAOYSA-N 458.164 6.140 0 40 JKAB O=C(COC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ncc(C(F)(F)F)cc1Cl 3271800 VHCIAQAEUXNHKA-UHFFFAOYSA-N 450.800 5.342 0 40 JKAB CC(C)c1ccc(NC(=S)NCc2ccc(CNC(=S)Nc3ccc(C(C)C)cc3)cc2)cc1 3290619 HHGBNQOPAXDKLR-UHFFFAOYSA-N 490.742 6.907 0 40 JKAB Cc1ccc(-c2ccc(OC(=O)CCN3C(=O)S/C(=C\c4cccs4)C3=O)c(C)c2)cc1 3306304 UTXJDVAQYPBERQ-JCMHNJIXSA-N 463.580 6.064 0 40 JKAB Cc1cc(CNC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)cc(C)c1O 3347664 KQGKWVNZCFXPLX-UHFFFAOYSA-N 487.629 5.184 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)N(c1ccc(Cl)cc1)c1nc2ccccc2s1 3353664 CHGGNXJNHPTBDS-UHFFFAOYSA-N 454.982 7.524 0 40 JKAB COC(=O)c1c(C(C)(C)C)oc2c1cc(NS(=O)(=O)c1cc(C)ccc1C)c1ccccc12 3368344 KBGWCWKKANMBJD-UHFFFAOYSA-N 465.571 6.088 0 40 JKAB O=C(CCC(=O)c1cccs1)Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1 3382693 VTCIXIXNFBCWCW-UHFFFAOYSA-N 489.372 5.342 0 40 JKAB Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)OC2CCCCC2)cc1 6280211 MPUMOZUXDLTSJG-UHFFFAOYSA-N 454.571 5.295 0 40 JKAB Cc1ccc(NC(=O)c2cc(-c3cccs3)nc3c(C)cc(Br)cc23)c(C)c1 8384116 LIYSBVPYOCDGSW-UHFFFAOYSA-N 451.389 6.903 0 40 JKAB CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(C=C(c3ccccc3)OC2=O)[C@@H]1c1ccccc1 8430793 WMEBFYTTYMZEHV-YIXXDRMTSA-N 472.928 5.200 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3c(oc4ccccc43)c2=O)cc1 8604870 AGEODCWEWFJQCC-UHFFFAOYSA-N 485.565 5.488 0 40 JKAB aggregator C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 8645587 AZWQPXPGHOSLCP-NDEPHWFRSA-N 465.509 5.038 0 40 JKAB O=C(N/C(=C/c1cccc(Br)c1)c1nc2cc(Cl)ccc2[nH]1)c1ccccc1 8691872 CBFLFPFVVYTLEA-UDWIEESQSA-N 452.739 5.907 0 40 JKAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)Nc1ccccc1-c1ccccc1 8726520 HGMZVTJKMXTMEW-UHFFFAOYSA-N 469.614 5.261 0 40 JKAB C[C@]12C(=O)N(Cc3ccccc3)CC(=O)N1C[C@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 8788859 AFMCHCCCYQPMEG-DFHRPNOPSA-N 469.972 5.053 0 40 JKAB biogenic O=C(Nc1ccc(Cl)cc1)c1c(F)c(F)c(F)c(C(=O)Nc2ccc(Cl)cc2)c1F 8856032 DIRXRKKQFBSRJY-UHFFFAOYSA-N 457.210 6.054 0 40 JKAB COc1c(C(=O)Nc2ccc(I)c(C)n2)cc2ccccc2c1Br 8899762 APKGOBMKSWEEFG-UHFFFAOYSA-N 497.130 5.171 0 40 JKAB Cc1nc(-c2ccccc2)nc2sc3c(=O)n(Cc4ccc(Br)cc4)cnc3c12 8992301 XLYORMQDWOWSJW-UHFFFAOYSA-N 463.360 5.187 0 40 JKAB Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9184840 HXYUHXYAEYHZFZ-CVDCTZTESA-N 483.749 6.074 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1 9209189 OALMMMOQTIDHSM-DEOSSOPVSA-N 470.598 5.934 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)s1 9215597 WHMRPLBXHMHSIA-IBGZPJMESA-N 486.380 5.900 0 40 JKAB O=C(c1ccc(CSc2nc3ccccc3[nH]2)cc1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 9219507 VWCZLMAPMBNXSD-FQEVSTJZSA-N 467.598 5.751 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1ccc2c(c1)OCO2 9222097 COCAJPRDUAORHJ-OAHLLOKOSA-N 485.009 5.412 0 40 JKAB Cc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9236993 BEYPDSMRZMIXTB-LEWJYISDSA-N 461.978 5.305 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)c(C)c2)cc1 9238175 RRXAKDPOHJOOOF-PKTZIBPZSA-N 455.587 5.268 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1NC(=O)c1ccccc1 9288447 WJLNXEFAFGUDHU-UHFFFAOYSA-N 465.358 5.445 0 40 JKAB COc1cc(-c2c(NC(=O)c3ccc(C(C)(C)C)cc3)oc3ccccc3c2=O)cc(OC)c1OC 9327650 VNDGINLIPHXUOQ-UHFFFAOYSA-N 487.552 6.036 0 40 JKAB COc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2ccc(F)cc2F)c2ccccc21 9394677 FIOWEXZIOVFVGN-UHFFFAOYSA-N 495.551 5.089 0 40 JKAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1cccnc1 9403386 KXDZZXKEJWDOLY-DNVCBOLYSA-N 473.549 5.424 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2)c1 9445328 VMGFIBALILFZIR-UHFFFAOYSA-N 469.632 5.100 0 40 JKAB Cc1ccc(-c2noc(CN(C(=O)COc3cc(C)c(Br)c(C)c3C)C(C)C)n2)cc1 9582066 AKHLTRHZFJRVAD-UHFFFAOYSA-N 486.410 5.549 0 40 JKAB Cc1cc(C)c(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)c(C)c1 9612071 DWFYCGQYBTWPIY-UHFFFAOYSA-N 456.615 5.614 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3ccc(F)cc3)c3cc(Br)ccc32)c1 9614482 HMKWERWEJIKGML-VWLOTQADSA-N 482.349 5.212 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nnc(C4CC4)n3-c3ccccc3)[C@@H](c3ccco3)C2)cc1 9672536 PPZBLTIDTZJZOO-HSZRJFAPSA-N 499.596 5.216 0 40 JKAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4N=C(c5ccco5)C[C@@H]4c4ccco4)o3)cc2C1 9870642 MOUKBHZHEIRVNT-RHSMWYFYSA-N 494.598 5.579 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)ccc3o2)cc1 9906328 RLIRFFAOQQIBPH-UHFFFAOYSA-N 477.589 6.448 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(OCc3cccc(C)c3)cc2)n2ncnc2N1 9934703 SZSAYEHDRCGMJR-MHZLTWQESA-N 479.584 5.710 0 40 JKAB CCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(=O)c3ccc(C)cc3)n2)cc1 9948638 VQJULCJOBOTUDI-UHFFFAOYSA-N 485.588 5.297 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1OC 10026640 OSJPJZFNLJRMOH-UHFFFAOYSA-N 499.361 5.045 0 40 JKAB Cc1cc(C)c(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)c1C 10059537 MWVFNSAQNSHNHI-MHZLTWQESA-N 482.407 6.234 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3)nc2c1 10119786 BYIMUUWJJRHHDK-VGOFMYFVSA-N 489.413 7.595 0 40 JKAB CCn1c(SCc2csc(COc3ccc(Cl)cc3)n2)nnc1-c1ccc(OC)cc1 11811317 BIXRCSMEYSUKQK-UHFFFAOYSA-N 473.023 5.955 0 40 JKAB CCCCCCc1cc2c3c(c(=O)oc2cc1OCc1cc(OC)c(OC)c(OC)c1)CCC3 11866575 XLHXUXNJMCNORM-UHFFFAOYSA-N 466.574 6.009 0 40 JKAB biogenic COc1cccc2c1O[C@H](c1ccc(OCc3ccccc3)cc1)N1N=C(c3ccccc3)C[C@@H]21 12193283 AYFRPVIEBOXZDI-BHBYDHKZSA-N 462.549 6.517 0 40 JKAB CCc1c(C)sc2nc(C34CC5CC(CC(C5)C3)C4)nc(SCC(=O)N(C(C)C)C(C)C)c12 12500090 KEIYZWGTRMZVGE-UHFFFAOYSA-N 485.763 6.767 0 40 JKAB COc1cccc(NC(=O)[C@H](c2ccccc2)N(C)CC(=O)Nc2ccc(Br)cc2C)c1 12598701 GZFLNTVBKHMKKA-DEOSSOPVSA-N 496.405 5.016 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)nnc1-c1ccncc1 12608274 NCTSLWSOOLICSS-AOXVDABRSA-N 487.673 5.451 0 40 JKAB Cc1ccc(C)c(N(C(=O)c2cnn(C(C)C)c2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 12644986 SGPHRUUHODVESU-AREMUKBSSA-N 458.606 5.528 0 40 JKAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(=O)Nc2ccccc2)c(C)c1 12650008 OGNZNONHQXUMQF-UHFFFAOYSA-N 478.621 6.359 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl 12679066 QLGJZLKGRFXWAE-VIFPVBQESA-N 473.838 6.421 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)NC3CCCCC3)cc2c1 12708873 SOKUPNYZIOQKOV-UHFFFAOYSA-N 467.997 5.625 0 40 JKAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)o1 12797249 XEYFCLNBNSAOGA-UHFFFAOYSA-N 469.607 5.192 0 40 JKAB COc1ccc(-c2csc3nc(C)nc(Oc4ccc(Cl)c5ccccc45)c23)cc1OC 13038208 FQHGQWXWOOGCLD-UHFFFAOYSA-N 462.958 7.283 0 40 JKAB COc1ccccc1[C@H](CNc1ncnc2scc(-c3ccc(Cl)cc3)c12)N1CCCC1 13063203 QLUDRJWPVAVJKS-NRFANRHFSA-N 465.022 6.269 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCOc2ccc(F)cc2)c2cccc(C(F)(F)F)c2)c1 13068420 CPBVVEGEWOUTMC-UHFFFAOYSA-N 467.484 5.736 0 40 JKAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCC[C@@H]1c1nc2ccccc2s1 13095357 CHPFXZLJGVYWGE-HSZRJFAPSA-N 489.622 5.025 0 40 JKAB COc1ccccc1[C@@H](CNC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCCC1 13097629 KPWBLDHDXHEACS-HHHXNRCGSA-N 466.585 5.115 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccccc3)cs2)ccc1Cl 13137236 KTQSPRPCCBTXAR-UHFFFAOYSA-N 484.002 5.541 0 40 JKAB Cc1cc2cc(CN(Cc3cccs3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498877 BPTDVHZZGPYHPE-VWLOTQADSA-N 490.677 5.708 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1OC)Cc1cc2cc(C)ccc2[nH]c1=O 13500725 MGNKDEGPYIPWEX-DEOSSOPVSA-N 488.636 5.130 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(CCc1ccccc1)C(=O)c1ccccn1 13502282 QIQMFORYRRYRNJ-SANMLTNESA-N 476.020 5.610 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)nc3c2COC(C)(C)C3)cc1 13557650 RBISFMQCUKUMSR-UHFFFAOYSA-N 479.602 5.133 0 40 JKAB CCCCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 14135521 LEZZNCMIZGQDKA-UHFFFAOYSA-N 485.049 5.555 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C 14271961 CTCKVERHGVQMAH-JXMROGBWSA-N 464.319 5.621 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 14272120 QHVHBYUHUIKHAX-UHFFFAOYSA-N 455.341 6.906 0 40 JKAB COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1Cl 14274530 QAIJZWRYBPXHGV-WEVVVXLNSA-N 481.788 6.442 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)ccc3o2)cc1Cl 14278349 WNAUJCITPXFROY-JLHYYAGUSA-N 489.358 8.022 0 40 JKAB C=C1c2ccccc2C(=O)N1CC(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 14367887 RQSNVNRCNLSZOQ-JOCHJYFZSA-N 455.945 5.196 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1cc2ccccc2o1 15018953 JVGURNBTXXBOLW-UHFFFAOYSA-N 485.407 5.821 0 40 JKAB COc1ccc(-n2c(S[C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)nc3ccccc32)cc1 15979384 MCSVJMPZXGXOTN-LJAQVGFWSA-N 489.600 7.232 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(Cl)c2Cl)c1 16044126 XCWUPTAZBWZXSR-UHFFFAOYSA-N 479.385 5.470 0 40 JKAB O=C(O)CSc1c(-c2ccccc2)nc2ccc(Br)cc2c1-c1ccccc1 16492438 LCDJULJYSSQMEY-UHFFFAOYSA-N 450.357 6.508 0 40 JKAB O=C(Cn1nc(CNc2ccc(Cl)cc2)n(-c2ccccc2)c1=S)Nc1ccc(F)cc1 16768991 OJTGQPDWFXDTGM-UHFFFAOYSA-N 467.957 5.447 0 40 JKAB C[C@H](CNC(=O)CC(C)(C)CC1=Nc2ccccc2S(=O)(=O)N1)CSc1ccc(Cl)cc1 17113778 QQNYMODFTAANJN-MRXNPFEDSA-N 494.082 5.013 0 40 JKAB Cc1cc(-c2ccc(NC(=O)/C=C/c3ccccc3)c(C)c2)ccc1NC(=O)/C=C\c1ccccc1 17992452 GBHWHWOJKCQCEM-LRVMPXQBSA-N 472.588 7.274 0 40 JKAB CC1=CC(C)(C)N2C(=O)C3(c4cc(C)cc1c42)N(Cc1ccccc1)CCN3Cc1ccccc1 19332103 CNVDGNBRPLPJQF-UHFFFAOYSA-N 463.625 5.708 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)cc(C)c3C)cc2)cc1 20112020 HCFVDZRWLJVKJU-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c(C)c1 20236751 KDNNNMJCNYUCOZ-UHFFFAOYSA-N 479.627 5.293 0 40 JKAB COc1ccc(CNc2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(Cl)cc23)cc1 20382542 XOXVNSSHKHSLNQ-UHFFFAOYSA-N 452.963 5.650 0 40 JKAB Cc1ccc(C)c(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)c1 20481807 OZYOMYOFZCVIIK-VWLOTQADSA-N 464.631 5.402 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 20481995 CAJRBWLGWSEAFV-XMMPIXPASA-N 495.000 6.090 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(CC)cc4)CC3)cc2)cc1 20528565 SDPDZWASQFKXIG-UHFFFAOYSA-N 485.628 5.643 0 40 JKAB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1cccc2c(Br)cccc12 21124747 JRUBRVYNPNCJBO-UHFFFAOYSA-N 450.321 5.021 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cc(Cl)ccc1OCc1ccccc1 22111056 KYWJNPMHLWVJMR-UHFFFAOYSA-N 452.967 5.592 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C)cc2C)cc1 22275439 HHMLNIAIRYHNIU-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22430162 CBQFPWJHKVCJDG-SANMLTNESA-N 494.657 5.411 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1 22530283 OJQGTJQSPNHPPM-IBGZPJMESA-N 450.538 7.179 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3cc(C)c(C)cc3C)cc2)cc1 22536969 IKXQNIRMXHWQTC-NRFANRHFSA-N 496.629 5.068 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4)cc3n2)cc1 22564600 INHFMDKOJAKMHO-UHFFFAOYSA-N 457.603 5.507 0 40 JKAB Cc1nc2sc([C@@H](c3ccccc3Cl)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 22626411 MEUUEFWQOCVYET-OAQYLSRUSA-N 453.011 5.502 0 40 JKAB O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1 22716477 SQILLVIULMJYLG-UHFFFAOYSA-N 479.739 5.188 0 40 JKAB Cc1nn(C)c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 22742161 VUZIHUCNJPTWJM-UHFFFAOYSA-N 484.625 5.334 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)c(OC)c1 23956991 SROOSSZXVDBBFX-XUZZJYLKSA-N 465.347 5.709 0 40 JKAB Cc1nn(Cc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3F)o2)c(C)c1Br 27980592 DETZPMCVPHBYDH-UHFFFAOYSA-N 460.225 5.314 0 40 JKAB CCn1c(=O)n(CC)c2cc(Sc3ccccc3)c(NC(=O)c3ccc(Br)cc3)cc21 28049255 XMQJSEQXBIODTH-UHFFFAOYSA-N 496.430 6.009 0 40 JKAB Cc1ccc(NC(=O)c2nc(SCc3ccc(Cl)cc3)ncc2Sc2ccc(C)cc2)cc1 28292377 WCVQCOJGINLISE-UHFFFAOYSA-N 492.069 7.443 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccc2c(c1)OCO2 32126352 LUWNVUSTNKFHBD-UHFFFAOYSA-N 451.891 5.004 0 40 JKAB O=C(Nc1nn(Cc2ccccc2F)cc1Br)C(c1ccccc1)c1ccccc1 32610570 USCOYWSBSLOQFE-UHFFFAOYSA-N 464.338 5.604 0 40 JKAB Cc1ccc(-c2csc(SCc3noc(CCC(=O)Nc4cc(C)cc(C)c4)n3)n2)cc1 33270749 HRWZGJFGVKHAST-UHFFFAOYSA-N 464.616 5.982 0 40 JKAB CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2cc(-c3ccccc3)sc2c1=O 33278112 LWODQRNJXYPXMF-UHFFFAOYSA-N 470.019 5.207 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(OCc2ccccc2)cc1 33563575 IMEFLNSHSJYFME-UHFFFAOYSA-N 481.935 6.945 0 40 JKAB Cc1cccc(COc2c(Cl)cc(Cl)cc2/C=c2\sc3nc4ccccc4n3c2=O)c1 34877001 WJWSSDZGLXFBFQ-NHDPSOOVSA-N 467.377 5.651 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4oc(-c5ccccc5Br)nc4c3)o2)cc1C 35126235 UKLRQSFKUHEHOK-UHFFFAOYSA-N 487.353 7.386 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2sc3ncn(Cc4ccccc4)c(=O)c3c2C)cc1 35672418 MBNXHZQRUWPOIV-UHFFFAOYSA-N 475.570 5.024 0 40 JKAB CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1ccc(OC)c(OC)c1 37243292 PWBHLTXQQFXZOH-YYXVPDDJSA-N 465.590 5.011 0 40 JKAB CCOc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1ccc(OC)c(OC)c1 37243295 PWBHLTXQQFXZOH-OLEBEXAGSA-N 465.590 5.011 0 40 JKAB biogenic O=C(Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O)c1ccc2ccccc2c1 38489166 HOMDXXRCOZUNKG-UHFFFAOYSA-N 470.554 5.139 0 40 JKAB Cc1ccc(NC(=O)NCc2cc(C)c(O)c(C)c2)cc1NC(=O)NCc1cc(C)c(O)c(C)c1 40119658 WNSINIXNBPISAL-UHFFFAOYSA-N 476.577 5.283 0 40 JKAB Cc1ccccc1-c1csc2c(=O)[nH]c(N3CCC[C@@H](C(=O)NC4CCCCCC4)C3)nc12 49421428 MSGGFKMDXCKOLE-GOSISDBHSA-N 464.635 5.015 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccccc2c1=O 57472570 KSJRUHLFXDBRLC-UHFFFAOYSA-N 450.391 5.480 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CC=C(c4ccc(F)cc4)CC3)cc12 57589855 VVFQUVKEVKJLMA-MHZLTWQESA-N 498.606 5.264 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 59195207 MVMRWQKGLYHLJG-HMAPJEAMSA-N 473.500 5.696 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)c(C(F)(F)F)c2)cc1OC 59417222 LBENDIXFUAKGAK-UHFFFAOYSA-N 451.828 6.421 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3oc(-c4nc(-c5ccccc5C)no4)c(C)c3c2)cc1 64948479 RNGOWXCHRVLDEG-UHFFFAOYSA-N 475.526 5.576 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5cccc(Cl)c5)n4ccn3n2)cc1 67260700 MWJVHJFRBKPFBD-UHFFFAOYSA-N 463.994 6.169 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 67689777 OEHHANAAIMULRO-UHFFFAOYSA-N 494.400 5.683 0 40 JKAB CC(C)(C)OC(=O)N(c1ccccc1)c1ncccc1[C@H]1CCCN1C(=O)OCc1ccccc1 72215858 NQPGHLIZZTYGBI-XMMPIXPASA-N 473.573 6.629 0 40 JKAB C[C@H]1Oc2ccccc2C=C1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 96115782 LBPOKOVKEVUSKJ-KUHUBIRLSA-N 468.461 5.128 0 40 JKAB biogenic Cc1cc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)nc2c(C)cccc12 97654822 WBJYOIZPYCGELP-FPYRMEFDSA-N 497.620 6.953 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2ccccc2)cc1 100395285 MGDGXYSXBWTHMO-MHZLTWQESA-N 456.586 5.528 0 40 JKAB COCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(Br)ccc21 100872516 CRKCRPAKSLTICD-LCUIJRPUSA-N 495.398 5.084 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 101104930 LDPWTLWMBAJVOW-LIOHBJMPSA-N 482.377 5.873 0 40 JKAB COC(=O)[C@H]1[C@H]2C=C[C@H]([C@H]1C(=O)OC)[C@H]1C3=C(C)[C@@H](c4ccccc4)[C@@H](c4ccccc4)C(C)=C3[C@@H]21 104129419 ZWUYJPKIGUDCJA-QYJWTTQDSA-N 480.604 5.841 0 40 JKAB CCn1c(SCc2ccc(F)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 108086289 RUODMBZSQMABKF-GFCCVEGCSA-N 453.370 5.527 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(c5ccccc5Cl)=CC[C@]4(C)[C@H]3CC[C@@]21C 118914727 BQBVZUDGVJUZTI-RFBQDABWSA-N 481.208 10.455 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)OC(C)=O)[C@@]4(C)CC(=O)[C@@]32Br)C1 118923640 LLIVSJLEUZJHPB-HLEUKNNSSA-N 497.470 5.225 0 40 JKAB COc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 166126760 RVILZELLSCZRPY-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(=O)OC 214813832 SATNFGNEBCUTCW-VXLYETTFSA-N 496.368 5.180 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3ccc(Cl)cc3)cc2Cl)cc1 216251216 UMDARJSPVZESSI-UHFFFAOYSA-N 463.386 5.375 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223293916 VOAPLQRVKJHEFB-SQJMNOBHSA-N 479.020 5.274 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 223297819 IUZOTHOLGALMES-YWEHKCAJSA-N 488.697 5.865 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1C(C)C 223315341 YTRSJYNBQRXZBV-OAQYLSRUSA-N 486.678 5.491 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223812247 HMMMIALQNHVJFM-NRFANRHFSA-N 450.623 5.147 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 223854771 JUDJMBBTHJOJEZ-HSZRJFAPSA-N 463.449 5.876 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 223889083 YYRXFOUSPHYCHK-GOSISDBHSA-N 460.977 5.114 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H](C)c3ccccc3)ccc2Cl)cc1C 223969987 QASFGAAEPSMAGG-GOSISDBHSA-N 456.995 5.291 0 40 JKAB COc1cccc(CN(C(=O)CSCc2cc(C)cc(C)c2)[C@H](C)C(=O)NC2CCCC2)c1 224015705 KXQZULNBGFUZMU-OAQYLSRUSA-N 468.663 5.021 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 224042020 BNLUVZUCIQQGER-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224061406 MPNZREZUGWDASC-DEOSSOPVSA-N 459.030 5.265 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224255376 ICMPHSAHVVCIIG-MHZLTWQESA-N 472.629 5.237 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224414682 PVSARYBCINQQQT-ZEQRLZLVSA-N 463.965 6.620 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 224445172 DNCLXSRZKLCNQU-PKTZIBPZSA-N 494.389 6.420 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 224521068 ZKOTYVUSIDMEGC-HSZRJFAPSA-N 477.432 5.411 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1COc1ccccc1C(C)C 224567811 NALREKFIJWZJGG-UHFFFAOYSA-N 453.966 6.702 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Br)cc1)[C@@H](C)C(=O)NC1CCCCC1 224694937 MWEBGEUQWIRUCC-IBGZPJMESA-N 487.438 5.003 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 224789540 DGULEOFIODLCSZ-KRWDZBQOSA-N 463.405 5.238 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224814604 YOXMURJAVZWBQT-LJAQVGFWSA-N 484.640 5.381 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1Cc1ccco1 224865507 MOTVIZLFCXWEKW-FCHUYYIVSA-N 450.951 5.061 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1cccc(Cl)c1Cl 224901883 NALQGGZAXLQDLL-UHFFFAOYSA-N 477.413 5.430 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 225247668 UEEBMUWHEGDIHJ-VWLOTQADSA-N 489.487 6.409 0 40 JKAB Cc1ccc2[nH]c(-c3ccc(C(=O)Nc4ccc(I)cc4)cc3)nc2c1 225261804 VJGNDSYJPMFODG-UHFFFAOYSA-N 453.283 5.395 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccccc3SCc3ccc(Cl)cc3)cc2)n1 225291564 PMZHRVWNIPROEF-UHFFFAOYSA-N 462.018 6.746 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 225351258 RUEURAGRTKIFGP-UIOOFZCWSA-N 472.589 5.976 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c1 225587333 WEACWISHLPRJLJ-RRPNLBNLSA-N 499.615 5.321 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 225710305 OGNLXNRBWNFNJP-VFNWGFHPSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 225720149 AAQTUIYPTZIBQE-KKSFZXQISA-N 493.431 5.377 0 40 JKAB C[C@@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225917330 JIXJUVNPKKZVCQ-LJQANCHMSA-N 476.650 5.202 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225969656 IGAXOTKDXARKDO-GJZGRUSLSA-N 469.552 5.036 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 240067999 SGVYVJCOUUJWAK-UHFFFAOYSA-N 472.492 5.161 0 40 JKAB C[C@@]1(Cc2ccc(F)cc2)Cc2cc(CC(=O)N(CCc3cccc(Cl)c3)CC(=O)O)ccc2O1 257218864 DEQCWFIFVDOCPE-MUUNZHRXSA-N 495.978 5.114 0 40 JKAB Cc1cc(OC(C)(C)C(=O)N2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)ccc1Cl 257263356 LPMRLPWBPOYCCK-JYFHCDHNSA-N 478.004 5.402 0 40 JKAB Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)c4cccc(Cn5ccnc5)c4)CC[C@@H]3O[C@H]21 257311150 UIFAGMDSXPAMTM-RDNBXWRASA-N 471.601 5.019 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccc(C)cc2)cc1 260949314 WRTLMDWMJPEZDJ-JOCHJYFZSA-N 480.630 5.002 0 40 JKAB COc1cc(CNc2ccc(Br)c(Cl)c2)cc(Cl)c1OCc1ccccc1 408556122 IQHBGASEGKQQEP-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB O=C(COc1ccc(CNc2ccc(F)c(Cl)c2)cc1Br)Nc1ccccc1 408609940 PNZCSECIKYSNKL-UHFFFAOYSA-N 463.734 5.871 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)c(Cl)c2)cc1 408636476 QURWUVKBIQBEQI-UHFFFAOYSA-N 488.993 5.092 0 40 JKAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 408636682 STNAGYASCCCLKY-UHFFFAOYSA-N 494.491 5.084 0 40 JKAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1cc(Cl)ccc1Cl 408645577 LHZGYNSRNMGUDZ-UHFFFAOYSA-N 451.133 5.641 0 40 JKAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 408673127 YVXQXDHSBCNJRJ-UHFFFAOYSA-N 484.685 6.007 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705150 YXIVLIZKJQCWCU-QHCPKHFHSA-N 490.934 6.385 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(-c4cccc(Br)c4)o3)S2)cc1 408771532 HCNKVEKYIVWQOQ-VLOXRPPESA-N 455.377 5.871 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409066870 MVTXRPUIGDGICW-BFNDQCEFSA-N 496.368 5.179 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccccc1CC)S(=O)(=O)c1ccc(Cl)cc1 409110613 XBMQCNYRBIUCAM-UHFFFAOYSA-N 472.994 5.135 0 40 JKAB CCCOc1c(I)cc(CNc2ccc(Oc3ccccc3)cc2)cc1OC 409113039 DGSMFHOPYULJIN-UHFFFAOYSA-N 489.353 6.493 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n(-c3ccc(F)cc3)c(=O)c2c1C 409117912 MDENKVVBESYOIH-HOTGVXAUSA-N 487.666 5.729 0 40 JKAB CCCc1sc2nc(SCCOc3ccccc3Cl)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409121698 ZKLFVQTYVCDCSZ-UHFFFAOYSA-N 499.101 7.149 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1cccc2ccccc12 409172425 HTIDEYVFBGJHNZ-UHFFFAOYSA-N 482.805 7.455 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OC(C)=O 409174842 PHXZVYFWMNNHMT-YBFXNURJSA-N 476.348 5.010 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409180956 ZPZFZIVRPZHGCC-YCWQJBQDSA-N 491.635 6.471 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O 409236981 UDHGJVUUMOKZBK-WOJGMQOQSA-N 466.784 6.128 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409262902 JJVPPPIBWHJSLE-UHFFFAOYSA-N 454.954 5.685 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1 409381459 UJFMPSSHFVWIFF-UHFFFAOYSA-N 466.603 5.464 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1 409387690 DOPIWQANHOJPAH-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB C[C@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccccc3Cl)ccc2O1 585266985 HWACEPGIICVEEX-MHZLTWQESA-N 498.406 6.047 0 40 JKAB CC(C)Oc1ccccc1CN1CCC(N2C(=O)NCCCc3ccccc3[C@H]2c2ccccc2)CC1 2037978473 YENQELDCODFVSW-WJOKGBTCSA-N 497.683 6.186 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4cccc(Br)c4)sc3n2)cc1 661509 ZUVQBTMZUHWJPK-UHFFFAOYSA-N 454.349 5.569 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1 870434 DERDXCNVTFUZSI-UHFFFAOYSA-N 482.531 5.667 0 40 JKAB COc1cc(OC)cc(-c2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)o2)c1 929484 SNGMBVJNFARBQU-UHFFFAOYSA-N 459.612 5.340 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(CCC1=CCCCC1)C(=O)Cc1cccs1 1333765 QFMQUPWUWKOIQW-VWLOTQADSA-N 451.636 5.205 0 40 JKAB COc1cc(OC)cc(C(=O)N(CCc2ccccc2C)Cc2cc3ccc(C)cc3[nH]c2=O)c1 1359127 AXGCDUWTMVSWCM-UHFFFAOYSA-N 470.569 5.047 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)Nc2ccccc2F)cc1 1371329 PVUYNWYVYKXHRK-UHFFFAOYSA-N 459.521 5.527 0 40 JKAB COc1ccc(C(=O)Oc2c(Br)cc(Br)cc2Br)cc1 1596295 FWJJMLBDXQRBML-UHFFFAOYSA-N 464.935 5.202 0 40 JKAB O=c1c(SCc2ccc(F)cc2)c(SCc2ccc(F)cc2)cnn1-c1ccccc1 1693199 ACBLMAQGOOZVGH-UHFFFAOYSA-N 452.551 6.095 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCC1)Cc1ccccc1-2 1792684 XAWQIKIIHPNYIS-UHFFFAOYSA-N 458.671 7.248 0 40 JKAB CCCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc2c1CCCCC2 2081761 LCDCRAVGLDOATL-UHFFFAOYSA-N 464.027 6.343 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1cccc(F)c1 2094084 XCMCAIIXMIVOQE-UHFFFAOYSA-N 464.762 6.750 0 40 JKAB Cc1cc(C)c2c(COc3ccc4c(=O)c(-c5ccc(Cl)cc5)c(C)oc4c3)cc(=O)oc2c1 2095629 VRVSEWSHMXWQRR-UHFFFAOYSA-N 472.924 6.724 0 40 JKAB biogenic CCOc1ccccc1[C@H]1N(c2ccccc2)N=C(C(C)=O)N1c1ccc(NC(=O)C(C)C)cc1 2177844 IYSDEIXOGONEER-MUUNZHRXSA-N 470.573 5.608 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccccc1F 2251339 PFVGISYNPHVAKZ-BJKOFHAPSA-N 490.991 6.661 0 40 JKAB O=C(c1cc2cc(Br)ccc2oc1=O)N1CCS[C@@H]1c1ccc2c3c(cccc13)CC2 2277103 JFRDRNSDRCLXGO-XMMPIXPASA-N 492.394 5.695 0 40 JKAB CCCCCCCCCn1c(O)c(C(=O)Nc2cccc(Cl)c2Cl)c(=O)c2ccccc21 2291504 SFVAGUDBXDJNBR-UHFFFAOYSA-N 475.416 7.017 0 40 JKAB Cc1cccc(-n2c(SCCc3ccccc3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1 2292083 WMVKDDBHBOBKMS-UHFFFAOYSA-N 492.688 7.301 0 40 JKAB O=S(=O)(c1cccc2nsnc12)N(CCOc1ccc2ccccc2c1)C1CCCCC1 2361694 SMWKXKSLEHSSLX-UHFFFAOYSA-N 467.616 5.247 0 40 JKAB COc1ccc([C@H](Nc2ccccc2)[P@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)cc1 2373970 LFBBNQVVNHIPFV-HVIPQOSHSA-N 452.535 6.148 0 40 JKAB O=c1/c(=C/c2ccc(F)cc2)sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 2374179 WMPGIFQPNXSAEQ-GJFKPFFXSA-N 472.972 5.111 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)n2C(C)C)cc1 2622907 SPOJNFWSQQNZRF-UHFFFAOYSA-N 464.591 5.569 0 40 JKAB C[C@H]1CCc2c(sc3nc(COC(=O)CC(c4ccccc4)c4ccccc4)[nH]c(=O)c23)C1 2637246 LHVMOPWSQDYYIY-KRWDZBQOSA-N 458.583 5.375 0 40 JKAB CCn1c(S[C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 2647972 UHLOQOHMEKUIBL-QHCPKHFHSA-N 489.666 6.137 0 40 JKAB COc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc1OCC(C)C 2657039 FVTHIRUGELUKGX-UHFFFAOYSA-N 486.490 6.253 0 40 JKAB O=C(Nc1ncc(Cc2ccc(SC(F)F)cc2)s1)c1ccccc1C(=O)c1ccccc1 2669387 AFXBCGJVXNRMPB-UHFFFAOYSA-N 480.561 6.532 0 40 JKAB O=c1c2c(nc(SCc3ccc(C(F)(F)F)cc3)n1-c1ccc(Cl)cc1)CCS2 2720014 VRNHHVYWXRFWRZ-UHFFFAOYSA-N 454.926 5.845 0 40 JKAB O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(COc2ccc3c(c2)OCO3)o1 2789536 FJICFGQBKFUUHZ-UHFFFAOYSA-N 460.414 5.051 0 40 JKAB COc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccccc1Cl 2976529 MZXBRHIVRGSZFQ-XDHOZWIPSA-N 468.292 5.566 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)cc(Cl)c4)cc3N2)cc1 3011537 PDXWRWMFNKOYGX-AEFFLSMTSA-N 485.293 6.111 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4Cl)cc3N2)cc1 3011561 PZOFPZSOJZPNDW-MJGOQNOKSA-N 464.875 5.135 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)N1c1ccc(Cl)c(Cl)c1 3052548 UJMZKPZEHCSOHG-HSZRJFAPSA-N 489.811 6.126 0 40 JKAB CCN(CC)c1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 3188297 VQJATUFPNCQOSU-UHFFFAOYSA-N 476.627 5.642 0 40 JKAB O=C(COc1cc(Cl)c(Cl)cc1Cl)N(c1ccc(F)cc1)c1nc2ccccc2s1 3235274 OHLMSYUPDKITLO-UHFFFAOYSA-N 481.763 7.139 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nnc2-c2cccc(Cl)c2)cc1 3261409 QPYNWUBUZMCUML-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1 3267850 VBBUBAZWXVUQLB-UHFFFAOYSA-N 462.575 5.416 0 40 JKAB O=C(COC(=O)/C=C/c1cccc(Br)c1)Nc1ccc(Oc2ccccc2)cc1 3272671 NEHMEDWCAYANJD-NTEUORMPSA-N 452.304 5.437 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)Cn3cnc4ccccc43)cc2)cc1 3280178 OCTICFWBVXEPRX-UHFFFAOYSA-N 471.557 5.698 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 3292324 HDMXVCLAHLQGBT-JOCHJYFZSA-N 475.397 5.056 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCC1)Nc1ccc(OC(F)F)cc1 3293718 IYDBVZSKDROWPV-UHFFFAOYSA-N 462.497 5.532 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)sc(C)c1C 3309327 MBJJATMRJQSESL-UHFFFAOYSA-N 480.586 5.154 0 40 JKAB Cc1ccc(C)c(-c2nc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)sc2C)c1 3340459 LSVNBTATJIDLSK-DEOSSOPVSA-N 469.610 5.715 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 4018823 HVAKYCKRURBOMM-VGZJRSLGSA-N 450.530 5.304 0 40 JKAB CC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c2N)cc1 6074160 NZWVNFUDOMDOHA-UHFFFAOYSA-N 498.007 7.321 0 40 JKAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1cc(Cl)ccc1Cl 6144776 GJSIDPAYJBXIKN-LBPRGKRZSA-N 499.397 5.040 0 40 JKAB COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1 8589231 FQANJCALJOIYMQ-UHFFFAOYSA-N 480.442 5.033 0 40 JKAB CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCCCCC3)cc21 8596157 GGPJBKRAAHDREP-UHFFFAOYSA-N 470.610 5.381 0 40 JKAB CCc1ccc2occ(CC(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)c2c1 8612018 KBTPNDUVGADNGN-UHFFFAOYSA-N 472.928 6.828 0 40 JKAB Cc1cccc(CSc2nnc(-c3cnn(-c4ccccc4)c3-n3cccc3)n2-c2ccccc2)c1 8763324 QXRLUPAQMKOGEG-UHFFFAOYSA-N 488.620 6.511 0 40 JKAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3cccc(C)c3)c2=O)cc1 8768581 FQQQJRMTGTUEEX-UHFFFAOYSA-N 455.558 5.132 0 40 JKAB Cc1ccccc1OCCn1c([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21 8828268 OZZAUUZXZLBEAP-IBGZPJMESA-N 479.502 5.963 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)c(F)c1F 8831949 RFHYIJJKWYMAEZ-UHFFFAOYSA-N 458.411 6.436 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 9119146 LVVIWQNWAUVLMP-QGZVFWFLSA-N 470.610 5.237 0 40 JKAB C[C@@H]1c2cc3c(cc2CCN1C(=O)CCCOc1ccc(Cl)cc1Cl)OCCCO3 9129767 CCWYFVQLAPAIJS-OAHLLOKOSA-N 450.362 5.460 0 40 JKAB CCCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)c1 9409121 LJVZREBLJXFCME-AREMUKBSSA-N 463.578 5.322 0 40 JKAB Nc1c(C(=O)c2cccc(Cl)c2)sc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc12 9419643 KLOYDZNQDQDPAZ-UHFFFAOYSA-N 466.893 6.074 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccc[nH]3)cs2)c1 9578995 YQBBSUIFOLWVTQ-UHFFFAOYSA-N 487.006 5.259 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)cc4F)c3N2)cc1 9780677 PURIFYWJICBQCC-MSOLQXFVSA-N 452.383 5.083 0 40 JKAB C[C@@H]1S[C@H](c2cccc(NC(=O)c3ccccc3Cl)c2)N(Cc2cccc(Cl)c2)C1=O 9883679 CWLLLNJRUXCIMA-IZHWHUGBSA-N 471.409 6.408 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(CCc4cccs4)c3C)o2)cc1 9949056 OJRLPONPCNQCFX-UHFFFAOYSA-N 453.589 5.443 0 40 JKAB CCc1ccc(Nc2nc(NCC(=O)Nc3ccccc3)nc(Nc3ccc(CC)cc3)n2)cc1 10059915 VOKTWJKNJQBZLM-UHFFFAOYSA-N 467.577 5.534 0 40 JKAB COc1ccc(N(CCCC(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1Cl 10335423 QTDRMQSIFADRJT-UHFFFAOYSA-N 488.993 5.326 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)S(C)(=O)=O)c1 10339098 WHMLQWVFTMLAAU-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB COc1ccc(OC)c(-c2c(C)c3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3oc2=O)c1 11866316 JBKOJXIBQVUXPW-UHFFFAOYSA-N 476.481 5.022 0 40 JKAB biogenic COc1ccc(C(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccco4)c3c2N)cc1 12250434 IYZJFDDPFMPXQP-UHFFFAOYSA-N 460.942 6.699 0 40 JKAB CC(C)(C)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C(C)(C)C)C3 12364968 WOQZZZJLMFKBKV-INIZCTEOSA-N 483.703 5.605 0 40 JKAB COc1ccc(/N=c2\oc3cc(OC)ccc3cc2S(=O)(=O)c2ccc(C)c(C)c2)c(OC)c1 12437434 BZPUEVAZNIQQAU-RQZHXJHFSA-N 479.554 5.141 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(Cl)cc2)C(=O)C(F)(F)F)s1 12492277 NFWZREHICGZXNH-IBGZPJMESA-N 472.960 5.791 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)cc1 12542315 JPGOCQUKRRETLO-KRWDZBQOSA-N 496.596 5.493 0 40 JKAB COc1ccc(Nc2ccc(NC(=O)C[C@@](O)(c3nc4ccccc4s3)C(F)(F)F)cc2)cc1 12554465 PZEHDAIAMSNLIB-HSZRJFAPSA-N 487.503 5.827 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N[C@H](C)CCc2ccccc2)n1-c1ccccc1 12608298 SFNSOCFFAQIEGY-UYAOXDASSA-N 460.603 5.454 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCc1cc(OC)cc(OC)c1 12660141 IWCHEZORHAJMBW-OWWJDKLPSA-N 487.681 5.753 0 40 JKAB biogenic C[C@@H](NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1)c1ccccc1Br 12790241 BNFMNDBMLAMXER-QGZVFWFLSA-N 465.391 5.332 0 40 JKAB Fc1ccc(CSc2nc(CSc3ccc(Cl)cc3)cc(N3CCOCC3)n2)cc1 12957819 DEKIUNXFVIWNNW-UHFFFAOYSA-N 462.015 5.690 0 40 JKAB COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc(C)cc3)CCC(=O)N2c2ccc(C)cc2)cc1OC 13058160 BASQSSADXYSEHO-HOFKKMOUSA-N 458.558 5.444 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12)NC12CC3CC(CC(C3)C1)C2 13084703 XRYMHTRRUPWKCJ-UHFFFAOYSA-N 464.034 6.127 0 40 JKAB Clc1ccc(Oc2cccc([C@@H]3C[C@H](c4ccc(Br)cc4)Nc4ncnn43)c2)cc1 13097428 RWLWTXPUOCZRGA-YADHBBJMSA-N 481.781 6.633 0 40 JKAB Cc1nn(-c2ccccc2)c2c1C[C@](C(=O)c1ccccc1)(c1nc3ccccc3s1)[C@H]1CCCN21 13109381 BREZEECEHGBAQI-VIZCGCQYSA-N 490.632 6.136 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(S[C@@H](C)C(=O)NC3CC3)nc3cc(Cl)ccc3c2=O)cc1 13139231 VUWBFIQFCIPPKC-CABCVRRESA-N 456.011 5.312 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 13500225 IJZFVNWKCJASHN-XMMPIXPASA-N 476.600 5.117 0 40 JKAB O=C1C[C@@H](c2cccs2)Cc2nc3nc(SCc4ccc(Br)cc4)nn3cc21 13634406 DJSQFACBBHNJRJ-ZDUSSCGKSA-N 471.405 5.153 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 13894297 IMARUOHHQQUEAQ-KRWDZBQOSA-N 458.967 5.234 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccc(OCc2ccc(F)cc2)cc1 13928591 NZKQYTLQFMBMCT-MTJSOVHGSA-N 452.279 5.512 0 40 JKAB COC(=O)c1cccc(Cn2nc(-c3ccc(C)cc3)c(Br)c2-c2ccc(C)cc2)c1 13960594 UFLCFCXZYHXLJP-UHFFFAOYSA-N 475.386 6.431 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1 14041794 XPENIWKFHGSTRC-UHFFFAOYSA-N 475.639 6.577 0 40 JKAB CCc1cccc(C)c1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 14270112 DOTZHEMIBZZITQ-CSKARUKUSA-N 459.398 6.651 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1 14273390 CXGXNQZEXJIELY-UHFFFAOYSA-N 451.954 5.157 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)ccc3O)nc2c1 14275159 UIVXBMWKPRYRMS-UHFFFAOYSA-N 493.588 6.611 0 40 JKAB Cc1cc(C)c2nc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)sc2c1 14275670 BOJQJNLRKPJNFX-UHFFFAOYSA-N 476.410 6.607 0 40 JKAB C[C@H](NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 14358497 DEHKIUCKSSEHQA-YDFCZHHSSA-N 469.604 6.413 0 40 JKAB Cc1oc(-c2ccccc2)nc1CC(=O)Nc1nc(-c2cc(C)n(C[C@H]3CCCO3)c2C)cs1 14899950 DBACOQNUYUULJP-HXUWFJFHSA-N 476.602 5.552 0 40 JKAB COc1ccc([C@H]2CCCN2C(=O)C2CCC(C(=O)N3CCC[C@@H]3c3ccc(OC)cc3)CC2)cc1 15534995 MVEBHGIOJTWLQA-HVTYQLKOSA-N 490.644 5.537 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)N=C2SCc2ccc(Cl)cc2)cc1Cl 16091161 JIZTWANYAFBQMP-UUYOSTAYSA-N 487.839 7.632 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@@H]2[C@H]2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]32)c2ccc(C)cc2)cc1 16291667 HDSSIKKOKLEAJW-WKWYISCVSA-N 499.532 6.746 0 40 JKAB Fc1ccc(-n2ncc(-c3nnnn3-c3ccc(Cl)cc3)c2-c2ccccc2Cl)cc1 16450570 SNDAZKSVYPGCED-UHFFFAOYSA-N 451.292 5.628 0 40 JKAB COc1cccc(/C=C\c2nc3ccccc3nc2/C=C\c2cccc(OC)c2OC)c1OC 16997762 SJKUEZWJMOLRGB-IQRFGFHNSA-N 454.526 6.005 0 40 JKAB O=C(OCc1cn(-c2ccccc2)nc1-c1ccccc1)C1CCN(C(=O)c2cccs2)CC1 17978430 XHBMGXWAMIMHFL-UHFFFAOYSA-N 471.582 5.196 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1)c1ccccc1Br 18208920 SJINHQARSAVVFA-UHFFFAOYSA-N 468.370 5.163 0 40 JKAB Cc1ccc(C2=C(Cl)/C(=C\CN3CCOCC3)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 20102768 KUABJNYBUYPDTM-IYVASWNSSA-N 475.991 6.525 0 40 JKAB CCOc1cc(C(=O)Nc2ccc([C@H]3OCC(C)(C)[C@H](C)O3)cc2)cc(OCC)c1OCC 20175661 VJRLNLUKCDDTOS-GKVSMKOHSA-N 457.567 5.595 0 40 JKAB CC(C)c1ccc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 20233583 DRFUUZWVNNVAEM-UHFFFAOYSA-N 491.440 5.629 0 40 JKAB Cc1ccccc1[C@H](NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccccc1 20453892 DLZQDMYYVMINHW-AREMUKBSSA-N 485.049 5.409 0 40 JKAB CCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(F)cc1 22073663 JVMBJLCJMRITFH-KVLZVTGASA-N 472.044 7.151 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CCN(Cc1ccccc1)C2 23153720 HDCNFXNHUARLBB-UHFFFAOYSA-N 488.531 5.754 0 40 JKAB CC[C@H](C)NC[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 28297143 LRXGAQSCTJRCOM-WFASDCNBSA-N 454.206 5.069 0 40 JKAB COc1cccc(NC(=O)c2c(N)n(C(=O)c3ccc(Cl)c(Cl)c3)c3ccccc23)c1 28535388 HLUQAVZRWGSRSM-UHFFFAOYSA-N 454.313 5.480 0 40 JKAB Cc1noc(CSc2ccc(C(=O)Nc3ccc(N4CCCCC4)c4ccncc34)cc2)n1 32006294 NPNNKIANSNCSLE-UHFFFAOYSA-N 459.575 5.461 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 32116506 QWNYVUYPMKAGPO-UHFFFAOYSA-N 453.292 5.289 0 40 JKAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1OCc1ccccc1Cl 32969116 QDFUQZHURXDATG-UHFFFAOYSA-N 487.781 5.392 0 40 JKAB COc1ccccc1NC(=O)Nc1ccc2nc(SCC(=O)Nc3cc(C)cc(C)c3)sc2c1 33019139 QXBJLJHONOSNET-UHFFFAOYSA-N 492.626 6.297 0 40 JKAB Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 33786733 ARHOZAPBKMJWQH-UHFFFAOYSA-N 493.032 6.156 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Br)c3)ccc2C)c(C)c1 35419772 GAEJKSATELKVSO-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB COc1ccccc1OCCn1cc(/C=C2\NC(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 39556338 SZBIEGVTILAWOT-ULJHMMPZSA-N 497.620 5.608 0 40 JKAB CCOc1ccc(C(=O)Nc2nnc(SCc3ccc(Cl)c(Cl)c3)s2)cc1OCC 39723966 MMDUXBNQGCYXAW-UHFFFAOYSA-N 484.430 6.187 0 40 JKAB COc1ccc(-c2noc(CCC(=O)N[C@@H](CC(C)C)c3cccc(C(F)(F)F)c3)n2)cc1 58283326 XRHPYCCKNDLBBH-FQEVSTJZSA-N 461.484 5.600 0 40 JKAB COc1cccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1 62569597 BSSQRQCKWLUKGJ-FCAYZRQCSA-N 494.595 5.164 0 40 JKAB Cc1cnn(Cc2cc(F)ccc2F)c1NC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C 62571966 FDUJKJPKXYJQBT-UHFFFAOYSA-N 476.487 5.356 0 40 JKAB COc1cccc(-c2cc3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)nccn3n2)c1 67284856 GCLGWESOGUYNDG-UHFFFAOYSA-N 475.596 5.317 0 40 JKAB O=C(N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1)C1(c2cccc(Br)c2)CC1 71924394 NDRRBXLMMFDMLV-INIZCTEOSA-N 470.342 5.076 0 40 JKAB CSc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@@H](c3cccc4nccnc34)C2)cc1 72314550 BWUCDBORRPLOTC-RUZDIDTESA-N 483.666 5.620 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@@H](c2nc(Nc3cccc(C(F)(F)F)c3)cc(-c3ccncc3)n2)C1 72341348 SLMBLKUYWLUYMW-GOSISDBHSA-N 499.537 6.416 0 40 JKAB O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Br)c(C(F)(F)F)c1 98072945 AERMHSAPSHAPEW-UHFFFAOYSA-N 482.627 5.941 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N[C@@H](c4ccc(Cl)cc4)C3=C(O)C2)cc1OC 100426469 PXUJBQLAIXQWMM-CLYVBNDRSA-N 460.961 6.986 0 40 JKAB N=c1c2c3c(sc2n(Cc2ccc(Cl)cc2Cl)c(=O)n1Cc1ccccc1)CCCC3 101980168 OFYQDMOZCIJBRE-UHFFFAOYSA-N 470.425 5.626 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1 106689738 ZQKSRMDGGXWBOB-UCQKPKSFSA-N 492.528 5.088 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1ccc(Br)cc1 106725231 YVDQJTDJLVPKNR-XKZIYDEJSA-N 498.373 6.404 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@@]21C 118923367 CHGXNBNSBAPZDU-XALWJPMUSA-N 482.671 8.502 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4ccccc4Br)C3=O)cc2)c1 215054541 ASGNVBJMLOFWRC-OEAKJJBVSA-N 494.410 6.573 0 40 JKAB CCC(C)(C)[C@H]1CCc2nc3sc(C(=O)Nc4ccc(C(F)(F)F)cn4)c(N)c3cc2C1 215707474 CDAPMGVHPWFYJW-ZDUSSCGKSA-N 462.541 6.086 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 222415419 HATOPWXYJAEIHM-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223118470 ZJPQNWKNGZXGBH-VWLOTQADSA-N 479.020 5.112 0 40 JKAB CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223119417 WKHJZJKFUGPLQM-DEOSSOPVSA-N 455.385 5.270 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 223296494 IEWCNTHHJGZAHG-CUNXSJBXSA-N 493.047 5.582 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 223300761 NWQJQVPJSQAVDR-AMGIVPHBSA-N 492.660 5.614 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccccc1 223376610 AUGVJJSQVDXIIB-RPWUZVMVSA-N 479.436 6.352 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 223392970 FGCMFSWJLZDVPU-OAQYLSRUSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 223647625 JTUNNWYHMRTNCD-CPJSRVTESA-N 497.010 5.413 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 223752498 KMRTVEROOGXYQE-ZEQRLZLVSA-N 460.990 5.711 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1 223835668 FHJXHCJIJSGMST-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 224150921 TUXHXYOWXLIFLZ-GOSISDBHSA-N 473.455 5.276 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 224216484 RVNLRVGKMIOVSV-RPWUZVMVSA-N 480.420 7.134 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4cccc(OC)c4)c3)ccc2s1 224260852 IDWGPWYHDUCMKC-UHFFFAOYSA-N 477.538 5.536 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 224319938 AVSFDAMUNQRRFS-DEOSSOPVSA-N 497.010 5.413 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224386671 HAFPCFVFAOAGDT-SVBPBHIXSA-N 496.636 5.959 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 224439757 GRBSDYXJRXNBCV-QFIPXVFZSA-N 481.489 5.787 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1OC 224559926 ZPGICQAVKZAFNR-DQEYMECFSA-N 456.571 5.067 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 224668466 LJPVUEWZBMCIKA-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccccc1 224876371 OKEQIJWEDUSIEF-AREMUKBSSA-N 495.088 5.987 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224901164 VTTVOYPVLXGVFY-GOSISDBHSA-N 477.476 6.167 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224922516 KUJCFUIQVLZRIR-SANMLTNESA-N 493.047 5.500 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)c1 224953038 CCWPCLXRQWAYGM-UHFFFAOYSA-N 479.330 6.041 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1C1CCCC1 225027619 WPRGEVAVZNRSCD-VXKWHMMOSA-N 458.414 6.564 0 40 JKAB Cc1cc(NCCNC(=S)Nc2cccnc2Sc2ccc(Cl)cc2)c2ccccc2n1 225222576 WXBIAINDZPQPMC-UHFFFAOYSA-N 480.062 6.141 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1 225376488 CBWGYYLQEZCUMK-IZLXSDGUSA-N 498.627 6.510 0 40 JKAB Cc1ccc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1N1CCCC1=O 225535283 MJRDNFXGPWCWOS-UHFFFAOYSA-N 463.578 5.327 0 40 JKAB Cc1ccc(-n2c(SCc3cccc(Cl)c3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 225541261 IFBSJDAXLIVYFB-UHFFFAOYSA-N 457.986 6.635 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 225565552 VCRCZOPHRUEPSX-SFHVURJKSA-N 471.022 5.811 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCCC2)cc1)C1(c2ccccc2Cl)CCOCC1 225577879 BLURJDLXGHPVMM-UHFFFAOYSA-N 471.041 5.672 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 225636372 LOMMSUNUOHXNLL-VWLOTQADSA-N 479.020 5.030 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 225643437 MTSNCMGQWDVMJP-KRWDZBQOSA-N 451.394 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 225668992 XBKCUWKLQMBJSG-JTSKRJEESA-N 481.489 6.116 0 40 JKAB CC(C)Oc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225790248 NFIYQZSAWLJXLW-UHFFFAOYSA-N 489.018 5.353 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCc3nc(-c4ccccc4)no3)c2)cc1 225813787 NAONOYCCNCROMS-UHFFFAOYSA-N 470.598 5.752 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(CSc3ccccc3)cc2)c1 225864921 CBWVLGINHVBQPG-ITYLOYPMSA-N 468.578 6.290 0 40 JKAB CC(=O)c1ccc(NC(=O)CN2CC[C@@H]3O[C@@H]4c5cc(Cl)ccc5OC(C)(C)[C@H]4C[C@@H]3C2)cc1 257311079 UHVVCBFSTPWVFW-PVLDIMPDSA-N 483.008 5.120 0 40 JKAB CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(Cc4ccccc4OCC(=O)O)CC3)C[C@@H]21 257319370 VSCOMHYZVLUMKE-SQJMNOBHSA-N 486.008 5.334 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(CNc2ccc(Cl)cc2)cc1Br 408559243 YQROKWQRXUZBST-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408635496 CGAIJYVLERNVJJ-UHFFFAOYSA-N 482.992 7.232 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)c3)C(=O)[C@H]2C1 408676415 DASRBJHYGQSQGR-RPBOFIJWSA-N 452.510 5.577 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)nc2-c2ccc(Br)cc2)cc1 408694689 LUBRBOJNBDTXDW-UHFFFAOYSA-N 467.298 5.097 0 40 JKAB O=C(NCCSCc1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705138 YRQMVPBORJVOFE-SANMLTNESA-N 497.085 5.777 0 40 JKAB COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1Br 408808651 MVRVGAKRNNJXEC-BGFDVPSISA-N 486.455 6.512 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 408846966 RZJRVXXEQHMAOC-HSGJKIJMSA-N 473.912 5.702 0 40 JKAB O=C1N/C(=C\c2cc(Br)c(Sc3ccccc3)o2)C(=O)N1Cc1ccc(Cl)cc1 408937270 QFPRRMQOQYOSNL-WQRHYEAKSA-N 489.778 5.940 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)cc1OC 408970722 CPOWLSCSGJBMKP-UHFFFAOYSA-N 471.768 5.155 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Br)c3)o2)cc1 409007786 RMANKPVUTLCHGV-UHFFFAOYSA-N 468.760 5.104 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409011011 FICIBAZMVTUPGN-YDZHTSKRSA-N 494.950 5.858 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3C)n(-c3ccccc3)c(=O)c2c1C 409113797 FOJJHBNONLRJMF-UHFFFAOYSA-N 463.628 5.747 0 40 JKAB Cc1ccccc1NCc1cc(Br)cc(Br)c1OCc1cccc(Cl)c1 409120994 VCCJWNZOTMBWPR-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1)S(C)(=O)=O 409169728 YVBGLNZTWGDZKC-UHFFFAOYSA-N 477.413 5.198 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1c1cccc(Cl)c1 409213474 VXOZBWLAJYPRGK-SRZZPIQSSA-N 490.795 7.467 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O 409222704 DCEVCCVCICPALQ-XDHOZWIPSA-N 480.355 5.240 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)cc1 409253098 DRLYPXMWAPGWLU-UHFFFAOYSA-N 485.378 5.486 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1Cl 409301336 CAOJVGZJPWHREF-LIKPIUCQSA-N 464.746 5.499 0 40 JKAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 409362541 RFOOCVFCEDOGCU-UHFFFAOYSA-N 467.447 5.595 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1OC 409374428 PHWNQVYEVILJNT-BKUYFWCQSA-N 468.575 5.084 0 40 JKAB COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N1CCCC[C@@H]1c1cccnc1 524729260 LLLYVIIIYXYFRR-RUZDIDTESA-N 468.553 5.550 0 40 JKAB biogenic CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCC[C@H](c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1 585262730 AHHHQAXXZUASBH-KRWDZBQOSA-N 498.027 5.059 0 40 JKAB CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCCc4ccccc4)CCC(=O)O)ccc3O2)cc1 585268262 YMJRKSPBIJZSLL-WJOKGBTCSA-N 485.624 5.735 0 40 JKAB CO[C@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCCn3nc(C)cc3C)c2)CC1 585272189 LVTLLXCZYCMDGO-GDLZYMKVSA-N 495.639 5.558 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2Cl)CO[C@H]1c1cccc(OCC(=O)NC2CCCCC2)c1 585294461 FZAWEYIFLOJFQT-QLADTWODSA-N 470.053 6.685 0 40 JKAB Nc1cccc(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)c1 616220941 XMIAAXGVAISIDF-UHFFFAOYSA-N 475.961 5.315 0 40 JKAB CCCn1cc(C(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2Cc2ccccc2)cn1 643582154 SPUGFSQJIDTONA-MHZLTWQESA-N 480.612 5.551 0 40 JKAB C[C@@H]1CN(C[C@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCN(C2CCC2)C1 1615055754 NYXQNYBLQPISJT-CLOONOSVSA-N 477.476 5.267 0 40 JKAB COc1ccc(CN2CCCCCCCN(C(C)=O)c3ccc(Nc4ccccn4)cc3C2)cc1 2037931601 YOQZJMCWTODLBX-UHFFFAOYSA-N 472.633 6.153 0 40 JKAB Cc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)C2(C(=O)NC3CCCCC3)CCCCC2)no1 800263 OBZHBEXKIDTLKA-UHFFFAOYSA-N 498.599 5.026 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NCc3ccccc3)cc2c1 884037 AMSPQASIDGOUDK-UHFFFAOYSA-N 471.626 5.176 0 40 JKAB COc1ccc(Cl)cc1C(=O)CSc1nnc(COc2ccc(C)cc2)n1-c1ccccc1 907499 OWQHZNGAHCPODV-UHFFFAOYSA-N 479.989 5.792 0 40 JKAB COc1cc(C(=O)N(C[C@H]2CCCO2)c2nc(-c3ccc(Cl)cc3)cs2)cc(OC)c1OC 932784 NOJNDMSTUQDSKO-GOSISDBHSA-N 488.993 5.315 0 40 JKAB COc1ccc2c(=O)c(Oc3ccc(C(=O)Nc4nccs4)cc3)c(C(F)(F)F)oc2c1 947940 SPJWRZHGKNLOLZ-UHFFFAOYSA-N 462.405 5.322 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)S(=O)(=O)c2ccc(C)cc2)cc1 1335276 VNYLKSWAAXWXPE-UHFFFAOYSA-N 460.599 5.153 0 40 JKAB CCc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 1336172 AIVHPDPSXCPANT-AREMUKBSSA-N 461.631 5.471 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)C[C@H](C)CC4 1339662 JTFAEYJHFXERHB-CQSZACIVSA-N 493.658 5.471 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccccc2OC)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 1371099 SHIHCXUHZRPYQN-UHFFFAOYSA-N 471.557 5.396 0 40 JKAB CCCCN(CCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(OC)ccc(OC)c12 1726813 KPOILTSCJDYLEH-QHCPKHFHSA-N 471.041 6.508 0 40 JKAB CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(N2CCCCC2)cc1 1778632 PEKPWJFBVMVOGT-UHFFFAOYSA-N 454.368 5.908 0 40 JKAB CCOC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1 1782033 MUXLWRZGIZGHSG-UHFFFAOYSA-N 473.197 5.902 0 40 JKAB COc1ccc(NC2=C(Sc3ccc(Cl)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1 1809201 DBXQITURMCMWBE-UHFFFAOYSA-N 454.910 5.477 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCC(=O)NC(c4ccccc4)c4ccccc4)n12)CCCC3 1811195 WZCDDDXCMWXNSX-UHFFFAOYSA-N 499.665 5.524 0 40 JKAB CCCCCOC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 2027948 XVZTXXSRWHBBCS-ATEVHTGXSA-N 465.549 5.430 0 40 JKAB FC(F)(F)Oc1ccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1 2246379 KNCXTSBWZIOILC-UHFFFAOYSA-N 485.263 6.297 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(F)cc4)Oc4ccc(Cl)cc43)[C@@H](c3ccc(C)cc3)N2N1 2256853 UMOVCSXIKXGVQR-RPWUZVMVSA-N 490.991 6.282 0 40 JKAB COc1ccc(/C=C/C(=O)N2c3ccc(C)cc3[C@](C)(c3ccc(C)cc3)CC2(C)C)cc1OC 2265949 LMMBZXNCANBPHB-AKLVHQOXSA-N 469.625 6.855 0 40 JKAB Cc1cccc(-n2c(SCCc3ccccc3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)c1 2314074 CEULVFVZOBBSEI-JOCHJYFZSA-N 476.667 6.188 0 40 JKAB Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)CO[C@H](C(C)C)C4)c1 2314387 PDZSBHDGFPZOLO-IBGZPJMESA-N 482.675 5.639 0 40 JKAB CCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2395704 HSKKVKFBVGPFBZ-UHFFFAOYSA-N 489.384 5.880 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1 2453268 BXPZSFDKJLEFOB-UHFFFAOYSA-N 452.967 5.533 0 40 JKAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(Cl)cc1C(F)(F)F 2621767 QPJKNKGXXCQVAQ-UHFFFAOYSA-N 458.918 5.553 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3cc(OC)ccc3OC)c2c1C 2630460 DBWUHUXVGMMWNH-UHFFFAOYSA-N 495.626 6.230 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)c[nH]c1S[C@@H](C)C(=O)NCc1ccccc1 2647761 OEBOOCWRIZBUMO-HNNXBMFYSA-N 487.419 5.418 0 40 JKAB O=C(CSc1nc(NCc2ccc(Cl)cc2)c2ccccc2n1)c1ccc(Cl)c(Cl)c1 2941469 XJCKONAAUQRHPA-UHFFFAOYSA-N 488.827 7.177 0 40 JKAB CCc1cc(C)cc(OCCOc2ccc(/C=C3/N=C(c4ccccc4)OC3=O)cc2OC)c1 2994750 MVMIQROYHVGWQW-JJIBRWJFSA-N 457.526 5.368 0 40 JKAB O=C1CN(c2cc(C(F)(F)F)ccc2Cl)C(=O)CN1c1cc(C(F)(F)F)ccc1Cl 3054990 BOTSXWNGUWHKJG-UHFFFAOYSA-N 471.184 5.411 0 40 JKAB CC[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1ccc2ccccc2c1 3144128 AVRCIZSYNMFGII-XMMPIXPASA-N 451.526 5.239 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H]2c3cccc4cccc(c34)[C@@H]2Sc2nc3ccccc3o2)cc1 3227073 KIJTUCGXEFORGX-RPBOFIJWSA-N 472.591 6.156 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12 3235295 HTNBGPOPBSELLU-UHFFFAOYSA-N 499.781 7.291 0 40 JKAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1)c1cccc2ccccc12 3257018 CXMCCKWEPXOLQZ-UHFFFAOYSA-N 495.604 5.693 0 40 JKAB O=C(Oc1ccc2oc3ccccc3c2c1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3286067 OQCRNBDMGWWYCS-UHFFFAOYSA-N 454.459 5.182 0 40 JKAB CCC[C@@H](CNC(=O)COC(=O)/C=C/c1nc2ccccc2s1)c1ccc(Cl)cc1Cl 3297423 VCRRHUUHGPAUNA-NKSUMMKUSA-N 477.413 5.860 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccccc1-c1ccccc1 3313436 LRHBTUJEDMUSEK-UHFFFAOYSA-N 499.542 6.062 0 40 JKAB CC(C)N(C(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl)C(C)C 3318365 OCLKEENRJMHQGB-UHFFFAOYSA-N 483.041 5.056 0 40 JKAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)s2)cc1Cl 3328456 MXVRLEHLBQCTGN-UHFFFAOYSA-N 481.386 5.551 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C)n1C[C@H]1CCCO1 3345862 IJHFSEGDKAFFGA-JOCHJYFZSA-N 468.553 5.539 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)Nc1ccc(Cl)cn1 3349904 QICAXAWVHVALIJ-AWEZNQCLSA-N 455.996 5.223 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 3404065 WQIPNSAWUXGWGC-KRWDZBQOSA-N 456.652 5.473 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1)c1ccc(Cl)s1 3409058 MPXCSLDYYOPUEB-UHFFFAOYSA-N 480.924 6.038 0 40 JKAB Cc1cccc(-n2c(SC[C@@H]3COc4ccccc4O3)nc3sc(C)c(C)c3c2=O)c1C 3449291 IXVNRUGJYIYOSK-SFHVURJKSA-N 464.612 5.613 0 40 JKAB CN(C(=O)c1cc2n(n1)[C@@H](c1ccccc1)C[C@@H](c1ccccc1)N2)c1ccc(OC(F)(F)F)cc1 3623457 DTEIWHBSMFULMC-LADGPHEKSA-N 492.501 6.205 0 40 JKAB CCCCCCC(=O)Oc1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 4157249 SOYBXDUTGMREEF-UHFFFAOYSA-N 489.182 6.977 0 40 JKAB O=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 4167744 CMNUQPRMKYKJAA-LLVKDONJSA-N 460.429 5.099 0 40 JKAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(C[C@H](O)Cn1c3ccc(Cl)cc3c3cc(Cl)ccc31)C2=O 4421021 KHZYQDIAJQXNLP-JIZVJVNCSA-N 473.400 5.274 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1 6474460 ZHGKLQWTGOPORR-SANMLTNESA-N 468.557 5.112 0 40 JKAB CCCc1nc2ccc(NC(=O)c3ccco3)cc2c(=O)n1Cc1ccc(-c2ccccc2Cl)cc1 6510972 KGPGOFYWUQRJPV-UHFFFAOYSA-N 497.982 6.563 0 40 JKAB C[C@@H](CCC[C@@H](C)C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 8382357 FZBKGLHFXHUARI-OLKZWCRVSA-N 456.711 7.688 0 40 JKAB biogenic,in-vitro CC(C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C1=O 8396114 IWQMHABDCRAPMG-VCHYOVAHSA-N 476.348 5.171 0 40 JKAB COc1c(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)ccc(Cl)c1Cl 8399590 OGQBLCZZILMZJJ-RGEXLXHISA-N 479.388 5.953 0 40 JKAB Cc1ccc2oc(C(=O)c3ccc(Cl)cc3)c(-c3ccc4c(n3)-c3cc(Cl)ccc3OC4)c2c1 8411659 VOPRIZFEHQRMDF-UHFFFAOYSA-N 486.354 7.900 0 40 JKAB Cc1cccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2-c2ccccc2)c1 8685833 UIRVYMONYPSMHY-UHFFFAOYSA-N 454.555 5.289 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCCOc3cc(C)ccc3C)CC2=O)c1 8758612 NCZWVKJNKBLTEO-JOCHJYFZSA-N 499.611 5.660 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1)C12CC3CC(CC(C3)C1)C2 8758785 NZOBYEFOIZULLS-ZHHULCEESA-N 476.440 5.312 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2Cl)CC1 8831746 VJYZHJZAHWLVNR-UHFFFAOYSA-N 456.826 6.010 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)c3)oc2c1 8831936 OBIBQUNBSZPKMN-UHFFFAOYSA-N 455.341 6.906 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(I)cn1 8832020 JPKUEHHPKWUULF-JXMROGBWSA-N 450.663 5.252 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(C)cc1I 8832283 GPHPFLVXLHLDKR-UHFFFAOYSA-N 451.691 6.074 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 8832856 YUWFOAGVZPKXPG-UHFFFAOYSA-N 487.581 5.825 0 40 JKAB CCCCCC(=O)Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 9076280 ZCZJVMYEAMRQIL-UHFFFAOYSA-N 468.722 6.272 0 40 JKAB Cn1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c2ccccc21 9161305 WDRNLQMRFCCVFB-XNTDXEJSSA-N 456.343 5.810 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)o4)=NN32)cc1 9191381 FQJOJXZXRFUSOX-DENIHFKCSA-N 467.319 5.379 0 40 JKAB Clc1ccccc1-c1nnc(SCc2c(Cl)cccc2Cl)n1Cc1ccco1 9233226 QGHZOSTXOJTYKZ-UHFFFAOYSA-N 450.778 6.839 0 40 JKAB COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc(OC)c1OC 9281536 WBAGRGLGSXXMLI-CPJSRVTESA-N 450.922 5.608 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccccc2)cc1Cl 9295210 WPQXHHYKVIOYDR-PKTZIBPZSA-N 492.004 5.217 0 40 JKAB Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 9308064 ODIDMQZZPSHRFJ-UBRKHCEVSA-N 496.632 5.645 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@@H]3c2ccccc2OC)cc1 9345957 MNMFHRVDERAKQB-LOSJGSFVSA-N 472.932 5.161 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 9355158 YGGVCZKPGKSZSK-JLHYYAGUSA-N 462.889 6.106 0 40 JKAB CCc1cccc(CC)c1-n1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccccc1 9390731 MQHKFXUBNDDJAJ-UHFFFAOYSA-N 486.641 5.623 0 40 JKAB COc1cccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)oc3ccccc23)c1OC 9414110 RAUSKMAOBIKAGN-UHFFFAOYSA-N 450.878 5.608 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)c3nnc(-c4cccs4)o3)n2C2CCCCC2)cc1 9498620 BEEDZZYGLHHPQB-OAHLLOKOSA-N 467.620 6.424 0 40 JKAB COc1ccc(-n2c(S[C@H](C(=O)c3ccccc3)c3ccccc3)nnc2-c2ccncc2)cc1 9507580 ILVQURHMQOLGSN-SANMLTNESA-N 478.577 6.054 0 40 JKAB COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1c(-c2ccccc2Cl)noc1C 9634332 RQLICJUCDMDCMU-UHFFFAOYSA-N 495.885 5.050 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nnc([C@@H](CC)N(C)C)n1Cc1ccccc1 9671815 HHMKZGXFIFUHLJ-OAQYLSRUSA-N 478.618 5.554 0 40 JKAB O=C(CCC1CCCC1)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 9713512 JWINLUMSFCEVFW-UHFFFAOYSA-N 480.634 5.040 0 40 JKAB Cc1ccc(C(=O)n2nc(NCc3ccc(Cl)cc3)nc2NCc2ccc(Cl)cc2)cc1 9948537 RXUOQWYVIGVPDR-UHFFFAOYSA-N 466.372 5.806 0 40 JKAB O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 10035105 DWJGHDLMUGKSPP-XMMPIXPASA-N 480.564 6.076 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(Cl)c4Cl)o2)N3)C1 10058983 CSPZGGKHTYGKCL-XUSGNXJCSA-N 475.441 7.895 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 10313896 QHVZHWYFZDVZJF-UHFFFAOYSA-N 472.994 5.626 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)S(C)(=O)=O)c1 10357242 OLPIIKCNBXEONT-UHFFFAOYSA-N 496.938 5.886 0 40 JKAB CSc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1 10528832 FZNDOEAJLWUDCF-UHFFFAOYSA-N 495.629 6.491 0 40 JKAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 10691944 WMOVBIWAWAWMSQ-UHFFFAOYSA-N 483.461 5.517 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OCC)cc4)=NN23)cc1OC 12194109 LUVPGWMGWQAHAV-IRPSRAIASA-N 472.585 6.515 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(SC)cc2)cc1 12195925 DJXFIHAGOQDURC-UKILVPOCSA-N 450.991 6.703 0 40 JKAB Cc1ccc(Sc2ccc(NC(=O)c3oc4ccccc4c3COc3ccccc3)cc2)cc1C 12631943 XGOUOXTXEZOSHH-UHFFFAOYSA-N 479.601 8.032 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(CCCC)cc1 12650756 LLKURINVPPZNCB-UHFFFAOYSA-N 498.668 6.650 0 40 JKAB CCc1ccc2c(c1)c(-c1ccc(Cl)cc1)c(C(=O)N1CCN(c3cccc(Cl)c3)CC1)n2C 12652725 PDAKAOFKIYGTAB-UHFFFAOYSA-N 492.450 6.677 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(Cc3ccco3)c3nc(-c4ccccc4)cs3)cc12 12711632 GEFZKVJXXNIWJZ-UHFFFAOYSA-N 496.617 6.959 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCN(C(C)C)C(C)C)c(C)c1 12779426 JONKYKJPCIUKMM-QFIPXVFZSA-N 494.705 5.560 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1 12960663 ZITAVGMTOBRFEJ-UHFFFAOYSA-N 452.366 6.854 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(CCC2=CCCCC2)C(=O)c2ccco2)c1OC 13025939 ZWZMSPHONYJCQZ-VWLOTQADSA-N 480.605 5.430 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)c1c2c(C(=O)Nc2ccccc2Br)nn1-c1ccccc1 13304952 IHDLWKUCYPQFON-UPCLLVRISA-N 450.380 6.062 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499628 OEMZEAJWMYPGNX-QHCPKHFHSA-N 476.625 5.413 0 40 JKAB COc1ccccc1C(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](c1ccccc1)C2 13575294 VRYVIUISMHOLKT-HXUWFJFHSA-N 451.522 5.556 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CC[C@@H](c1ccccc1)C2)c1ccc2c(c1)OCO2 13575348 XSQUKPBXGGVTAT-LJQANCHMSA-N 465.505 5.276 0 40 JKAB O=C1OC(c2cc(F)c(F)cc2Cl)=N/C1=C\c1ccccc1OCc1ccccc1Cl 13616822 LHIIJXOXRIALNJ-UKWGHVSLSA-N 460.263 6.195 0 40 JKAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3cccc(C)c3C)ccc2c1=O 13655627 DIKBAAPZIKPFOW-UHFFFAOYSA-N 459.498 5.537 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccc(OC)cc1 13805867 CQRXJUVALZFMBJ-UHFFFAOYSA-N 470.904 5.377 0 40 JKAB COc1ccccc1OCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1OC 13942122 SCLYIVFMWVODLA-MRXNPFEDSA-N 492.597 5.251 0 40 JKAB C[C@H]1CN(C(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)nc4ccccc34)o2)C[C@@H](C)O1 14128529 UNLCMWOVIXWCMK-IYBDPMFKSA-N 495.004 5.333 0 40 JKAB COc1ccc(-n2c(S[C@H](C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)nc3ccccc32)cc1 15911703 AVMSIRFTVQWWOW-NDEPHWFRSA-N 493.632 7.123 0 40 JKAB COc1c(Br)cc([C@@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)cc1Br 15947736 ODZISSJIPTWNRT-ZKANADHPSA-N 486.229 5.835 0 40 JKAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NC4CCCCCCC4)cc3)ccc12 15978416 NEWQVUPUKOSGTR-UHFFFAOYSA-N 477.557 5.066 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)Cn2c(COc3ccc(Cl)cc3)nc3ccccc32)cc1 16000990 AUUBTMYGAUUDJB-UHFFFAOYSA-N 490.991 5.389 0 40 JKAB O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(-c2cc3ccccc3oc2=O)cc1 16525611 GUZHPDXXEXDFCV-UHFFFAOYSA-N 467.333 6.629 0 40 JKAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1CSc1nc2ccccc2c(=O)n1Cc1ccco1 16991574 WDWKRFMHGWDTIC-UHFFFAOYSA-N 487.581 6.081 0 40 JKAB COc1ccc(CCN2COc3c(Cl)cc4c(-c5ccccc5)cc(=O)oc4c3C2)cc1OC 19882544 FUEFCSOCSUNDSP-UHFFFAOYSA-N 477.944 5.525 0 40 JKAB biogenic O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccccc1Cl)Nc1ccc(Br)cc1 19898790 DZKTUTKJPQKIQR-FQEVSTJZSA-N 498.764 5.099 0 40 JKAB CCc1cccc(CC)c1NC(=O)C[C@@H](c1ccc(OC)cc1)N(C)S(=O)(=O)c1ccccc1 19936231 XSHHLKOWUPEZJW-VWLOTQADSA-N 480.630 5.211 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(C)cc2C)cc1 20105518 ZEXPNIQIYQWMBS-SANMLTNESA-N 478.658 5.711 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2cccs2)nc2ccccc12 20168202 RAIDAOFBBUILOX-UHFFFAOYSA-N 484.602 7.121 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20240068 WVGUROOSFBVFCA-WYMLVPIESA-N 451.397 5.940 0 40 JKAB O=C1S/C(=C\c2ccc(I)cc2)C(=O)N1Cc1ccc(Cl)cc1 20457724 LBIRRIORMKSJFO-DHDCSXOGSA-N 455.704 5.181 0 40 JKAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccccc1-c1ccccc1 20568067 IUKQYCQGZMQQNO-UHFFFAOYSA-N 460.530 5.327 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2c3ccccc3C[C@@H]2C)cc1 21548661 UOEMWVSJZUEONO-URAOTHONSA-N 475.592 5.977 0 40 JKAB Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(C)C)C(=O)N23)c(Cl)c1 21643910 GXFMZBNKPNZGIZ-LJQANCHMSA-N 454.983 5.025 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccccc1 22110786 JYSNWDPYDOWFLM-UHFFFAOYSA-N 497.418 5.701 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 22428383 AFPGCDLSAKZWCO-UHFFFAOYSA-N 461.008 5.286 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)C(Cl)(Cl)Cl)cc1 22705696 OVOFMCWUNGNHFV-UHFFFAOYSA-N 469.579 6.074 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)C(Cl)(Cl)Cl)cc3)nc2c1 22706996 PINMBWYZWHBZDV-NSHDSACASA-N 470.809 6.192 0 40 JKAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccsc1C(=O)Nc1ccc(Br)cc1 23125669 ULMAKPCDPXOVCW-UHFFFAOYSA-N 485.812 5.241 0 40 JKAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 23330151 UZRLEAKDVWEPLV-FXAWDEMLSA-N 471.673 5.230 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1 23633245 FLELBOPFEHOUMY-MRXNPFEDSA-N 457.534 5.222 0 40 JKAB O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(Cc2csc(-c3ccsc3)n2)CC1 24573247 UHSHYEICNMDMMC-UHFFFAOYSA-N 497.649 5.440 0 40 JKAB Cc1cccc(OCCCCCn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c1 27789058 BZAOOSYYGFTQAB-XMMPIXPASA-N 467.613 6.423 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccccc1 30872029 QXKZCMDRJYWNCR-NDEPHWFRSA-N 484.621 5.481 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3nn(-c4cccc(C(F)(F)F)c4)nc3c2)cc1 32203999 ITGWYHLYTCCGGG-UHFFFAOYSA-N 454.452 5.871 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CCC2)NC(=O)C1CCCCC1 32910361 NVHVXPHFQAGLAD-KNTRCKAVSA-N 488.609 5.553 0 40 JKAB CC(C)CNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCc3ccc(F)cc3Cl)nc2c1 33076999 QKNMPMLPVMYCMM-UHFFFAOYSA-N 476.017 5.523 0 40 JKAB COc1ccc(-c2ccc(SCc3nc(-c4ccc(Br)cc4)no3)nn2)cc1OC 33262521 PLQOFDJCDFRJMW-UHFFFAOYSA-N 485.363 5.266 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)c1 33265123 POYZEUUGWUJSAA-UHFFFAOYSA-N 470.554 5.058 0 40 JKAB Cc1cc(NC(=O)CCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)ccc1Br 33326107 DLNNUKMHORTQOZ-GOSISDBHSA-N 472.408 5.450 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Cl)cc3)cc2Br)c(C)c1 33733365 WMTQPPGRTUAPGU-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)SC1=S 35039476 VTEBQOJDRZOVSE-LQOIVRHRSA-N 455.601 5.419 0 40 JKAB CCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 39985424 DDYIIYLELNLFPF-UHFFFAOYSA-N 489.730 5.315 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1nnc2c(-c3cccc(Cl)c3)c(C(C)C)nn2c1C 40385099 GOVBVUZPXRCLDF-UHFFFAOYSA-N 470.360 5.791 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)c3)oc2cc1C 40717280 NLIFUABBFCSPEO-UHFFFAOYSA-N 491.374 8.239 0 40 JKAB CCOc1cc(-c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccccc1Cl 41005099 HASNNUIHYNYWDE-UHFFFAOYSA-N 457.755 6.624 0 40 JKAB Cc1cc2nc(CSc3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)cc(=O)n2o1 41089722 PTCQSLGBJLVXJB-UHFFFAOYSA-N 474.464 5.551 0 40 JKAB Cc1ccccc1[C@@H]1CC(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)=NN1C(=O)C(C)C 46085310 UBFPGSLWYUVWFD-MHZLTWQESA-N 482.027 7.506 0 40 JKAB COc1ccc2nc(NC(=O)CC/C(C)=C/Cc3c(OC)c(C)c4c(c3OC)C(=O)OC4)sc2c1 62001755 OXTSJJHPASUEQA-MKMNVTDBSA-N 496.585 5.209 0 40 JKAB biogenic COc1ccc(CNC(=O)c2scc(-c3ccc(Cl)cc3)c2-n2cccc2)cc1OC 64472775 NPVBFSOWMXJKLP-UHFFFAOYSA-N 452.963 5.806 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1cc(F)ccc1Cl 67292441 RIIBEHHDKUUSBV-IAIVQWBNSA-N 479.733 5.129 0 40 JKAB CC(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc21 95115700 KRNQDZZSOWYPBM-KMRXNPHXSA-N 455.602 6.142 0 40 JKAB CCOC(=O)[C@H]1[C@H]2NC(=S)N(c3ccc(C)cc3)[C@@]1(C)Oc1c(Cl)cc(Cl)cc12 100029634 YVBDUGVAVLZOOR-WWMYMODYSA-N 451.375 5.026 0 40 JKAB C[C@@H](OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 102956154 FXGYCEHJUKBNQH-AHXXEEHFSA-N 488.600 6.231 0 40 JKAB CCCCc1ccc(N/C=C2\C(=O)N(c3ccccc3C(F)(F)F)C(=O)c3ccccc32)cc1 105899727 GOERXROHNNBPMX-XLNRJJMWSA-N 464.487 6.688 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(C)c(C)c2)cc1OCc1ccccc1 107629090 FMJXVAHYCRLGBB-UHFFFAOYSA-N 454.364 6.296 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3)nc2c1 107637177 OSMJYSQPEWTNHZ-UHFFFAOYSA-N 453.454 6.532 0 40 JKAB O=C(Nc1ccc(S[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1)c1ccc(Cl)cc1Cl 112298173 QJUOPNZVITWSBU-FQEVSTJZSA-N 471.365 5.670 0 40 JKAB CC(C)(C(=O)O)c1ccc(C#CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 135883192 LNQJRLLXDQRHIW-UHFFFAOYSA-N 481.636 5.439 0 40 JKAB in-vitro O=C(Nc1cccc2c1N[C@@H](c1ccc(Cl)cc1)[C@@H]1CCC[C@@H]21)c1cc(F)c(F)cc1Cl 169712852 QYHFVNQQKSHJPJ-LNPFQXMTSA-N 473.350 7.574 0 40 JKAB CCOC(=O)c1cn(Cc2ccccc2Br)c2cc(C(F)(F)F)ccc2c1=O 199727647 LALFLASBRDKJQZ-UHFFFAOYSA-N 454.242 5.008 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(F)cc2Cl)C1=O)Nc1ccccc1 215114120 HOJAJCNPAXYYAI-WSDLNYQXSA-N 496.947 5.733 0 40 JKAB CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc(Br)c1OC 222662527 RUVFSRKXUBWRSG-CCKFTAQKSA-N 462.413 5.231 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222672120 IFRSUGPTEJQMRJ-MUUNZHRXSA-N 491.075 5.912 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222756055 FXFOTFPYTYTBCA-HHHXNRCGSA-N 460.593 5.171 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc2C)c(C)c1 222935173 PQGIIGODZVPRHR-OAQYLSRUSA-N 476.642 5.782 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223045251 PBVGSSMLXWHOOK-FQEVSTJZSA-N 452.639 5.257 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 223301977 QXZGCSVVCSUASB-AREMUKBSSA-N 479.020 5.275 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 223362108 QANQUYOGDYGWHK-QDPGVEIFSA-N 491.075 6.136 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 223369883 YLWNUXKADNEKFS-UHFFFAOYSA-N 493.485 5.988 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 223407513 HANKURUYTITYSU-GJZUVCINSA-N 493.047 5.582 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 223880071 RMKPKNOPDIHWTL-CQSZACIVSA-N 473.853 5.682 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223920573 AZTSUQPPTIBMJM-QGZVFWFLSA-N 495.845 5.042 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 223963181 LDKCVJMHCFVGQH-GOSISDBHSA-N 477.432 5.465 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224383117 VRCJMINJKIAVLW-SXOMAYOGSA-N 488.056 7.604 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224393102 KPFIMDHNCRJMMQ-PKTZIBPZSA-N 466.944 5.981 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 224395366 AROOQEMBWLQMOG-IBGZPJMESA-N 473.853 5.682 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccc(Cl)cc1 224503301 YDBOXBWXXJWZPF-UHFFFAOYSA-N 468.956 5.419 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224519693 PIQHOGAUHJOGPW-JOCHJYFZSA-N 465.034 5.292 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(CSc3ccc(Cl)cc3)c2)CC1 224677368 QQHPWRGCDNOIRB-UHFFFAOYSA-N 462.011 5.446 0 40 JKAB Cc1cccc(CN(C(=O)CCc2cccc3ccccc23)[C@H](C)C(=O)NC2CCCCC2)c1 224729004 XWBTUFOGCVEMLN-HSZRJFAPSA-N 456.630 5.947 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 224778272 WNTOKDRRHDXGME-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)c1 224848156 PBTHPRXVUXUMIZ-IZZNHLLZSA-N 486.597 5.075 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 224944138 LATAAGJVVWKMFW-KRWDZBQOSA-N 479.448 5.613 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1Cl 224952391 TYJBQCHEAIHXKS-JWQCQUIFSA-N 493.032 5.980 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(OC)cc1 225208549 GRSNDZIOUSMWNE-AREMUKBSSA-N 484.612 5.250 0 40 JKAB S=C(NCCSCc1cccc(Cl)c1)Nc1ccc(Br)c(Cl)c1 225299780 OWYZJFGSPRATAM-UHFFFAOYSA-N 450.254 5.976 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1C 225312940 XFVRPGUAPVIRSJ-MUUNZHRXSA-N 486.656 5.547 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 225370334 ZQZDNMNBXAHVND-MUUNZHRXSA-N 456.630 5.402 0 40 JKAB O=C(Nc1ccc(OCCN2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCCC1 225556217 MGEWPQYGXVWJIN-UHFFFAOYSA-N 461.433 6.309 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)cc1 225582003 CLQWJAMOMCBQOK-SXOMAYOGSA-N 481.625 5.182 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 225738370 NQBKWQDMECXHGU-BTYIYWSLSA-N 469.840 5.911 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1 225742136 TVPLDPWPYXILQN-SBUREZEXSA-N 479.448 5.657 0 40 JKAB Cc1cccc(CCC2(NC(=S)Nc3ccc(CSc4ccccc4)cc3)CCCC2)c1 225855907 WCHXBNOKBZPVJL-UHFFFAOYSA-N 460.712 7.519 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225864332 KGQCCYZMOOMLDE-UHFFFAOYSA-N 461.370 5.387 0 40 JKAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1ccc(Cl)cc1C(=O)c1ccccc1 225919694 UOPMAXYYYLJRFK-UHFFFAOYSA-N 495.760 5.287 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCCC[C@@H]3C)n2)cc1 225944107 GUVDQHRFHKRXDL-FQEVSTJZSA-N 452.672 5.031 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1nc(Cl)cc(Sc2ncccn2)n1 225975965 MEFIQZWADRQUSD-UHFFFAOYSA-N 491.473 5.523 0 40 JKAB COc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225979340 CLNUWTWBVDLDGC-KRWDZBQOSA-N 474.074 5.316 0 40 JKAB Cc1nc2ccccn2c1-c1nnc2sc(-c3cccc4nc(-c5cccs5)ccc34)nn12 227143867 NIKSYDZDSPASGX-UHFFFAOYSA-N 465.567 5.753 0 40 JKAB Cc1cc(OC(=O)CCCCCO[C@H](C)C(=O)Oc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl 253385474 SSRONEDGLZLHSN-LJQANCHMSA-N 481.416 6.704 0 40 JKAB Cc1cc(OC[C@@]2(O)CCCN(Cc3ccc(OCC4(O)CCCCC4)cc3)C2)cc(C)c1Cl 257261915 LJHYTXQNUGRVEP-MUUNZHRXSA-N 488.068 5.437 0 40 JKAB COc1cc(CN2CCC(COc3ccc(C)cc3C)(OC)CC2)ccc1OCCCn1cccn1 257299716 RRFHPCMVNGIZNN-UHFFFAOYSA-N 493.648 5.038 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)c(C)c1 260842888 YKNVVTTVZOXDMX-JOCHJYFZSA-N 476.642 5.255 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 408564633 YYRBSLYXXBSTBP-LJAQVGFWSA-N 480.589 6.505 0 40 JKAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408611259 WJODPFZDSQFYIP-UHFFFAOYSA-N 477.007 5.189 0 40 JKAB CCn1c(S/C(=C\c2cn(C(C)C)c3ccccc23)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408631775 GIWXXPRYKNPTPA-QRVIBDJDSA-N 492.601 5.736 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408639927 HNJJQQOKEIVXSJ-IBGZPJMESA-N 456.929 6.277 0 40 JKAB O=C(O)c1cc(N2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)ccc1Cl 408651533 GQYOAZPCDIADJK-KVEMZPMDSA-N 498.749 5.136 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2cccc(C)c2)cc1 408664742 JVZKFNQHBDZBGY-UHFFFAOYSA-N 490.556 5.477 0 40 JKAB COc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408679581 OBZYVPDTFPDDIC-GOSISDBHSA-N 476.554 5.055 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2ccc(C)c(C)c2)c1 408696361 AJMQHUGQTXYEJI-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(C)c3)n(-c3ccc(C)c(Cl)c3)n2)c1 408696859 FIXFZGVGLQBJFM-UHFFFAOYSA-N 462.937 5.474 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nn2-c2ccc(F)cc2)c1 408699460 WZBACUGADNJBMH-UHFFFAOYSA-N 494.320 5.184 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1 408701530 ZIOSZFXZJVMULC-UHFFFAOYSA-N 470.616 5.275 0 40 JKAB CCn1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)c2cc(Cl)ccc21 408713384 VZASBIGUMHLYQG-UHFFFAOYSA-N 486.015 5.222 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 408733453 XSHIUUKFKSWCNH-RULIXLRNSA-N 485.539 5.670 0 40 JKAB Cc1ccc(C(=O)CSc2nc3ccc(NC(=O)[C@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)cc1 408749809 JBBSFVHYHDAHDO-FRMGNDQPSA-N 478.595 5.041 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2)N([C@@H]2CCCC[C@H]2C)C1=O 408801972 XBCXHVDJJGXQKX-NENZRGSBSA-N 471.646 7.293 0 40 JKAB CCOc1cc(/C=C2/N=C(c3sc4ccccc4c3Cl)OC2=O)ccc1OC(=O)c1ccco1 408843549 MAIHOKYNYTYENY-FOWTUZBSSA-N 493.924 6.110 0 40 JKAB COc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1 409017487 RSAOCUXWKDTGHJ-NSHDSACASA-N 454.335 5.256 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409063241 JHZXOBGIPYTLDB-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409069475 JDMASHMKMSSTHB-AINDZBIGSA-N 496.368 5.179 0 40 JKAB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409083701 LLVBVPKYPXAYIQ-NDENLUEZSA-N 458.917 5.292 0 40 JKAB CC[C@H](OC(=O)c1ccc(COc2ccc(Br)cc2)cc1)C(=O)c1ccccc1 409177501 GCEMHZNRQMFRSM-QFIPXVFZSA-N 453.332 5.846 0 40 JKAB COc1cc(CNc2ccc(F)cc2)cc(I)c1OCc1ccc(C)cc1 409207533 WCQMLEUMBNZHJK-UHFFFAOYSA-N 477.317 5.938 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C1=O 409213083 SGIGGYDVYQZEHB-HXJASHHUSA-N 494.396 5.950 0 40 JKAB CC[C@H](C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c2ccccc21 409242725 XYSNNWDEXXXORV-FPQGOQEYSA-N 451.523 5.426 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1)S(C)(=O)=O 409263632 NFWZPJIGUZQHRY-UHFFFAOYSA-N 450.604 5.645 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3)C2=O)c1 409344030 JBALBGUFJACTIM-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB CCOC(=O)C[C@H](NC(=O)CSc1ncc(-c2ccccc2)n1-c1ccccc1)c1ccc(C)cc1 585655864 PRBJCTIPLDVSTI-VWLOTQADSA-N 499.636 5.751 0 40 JKAB O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCC[C@@H](c2cc3ccccc3[nH]2)C1 618118109 RYTFMARRLKJMLT-LJQANCHMSA-N 477.561 5.128 0 40 JKAB CCN1CCCCN(C(=O)c2ccccc2C(F)(F)F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562415 SIFVGBXSGHRYHC-VWNXMTODSA-N 488.550 5.794 0 40 JKAB CC(C)(C)CCN1CCNC(=O)c2cccc(c2)Cc2cc(-c3ccncc3)ccc2OCC1 643575313 CGFJWGGPSJZFSJ-UHFFFAOYSA-N 457.618 5.200 0 40 JKAB C[C](CC/C=C(\C)C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C 1560406269 WDBXJVYUUDQZEN-BASMUUMBSA-N 451.671 7.486 0 40 JKAB Cc1ccccc1[C@@H](N[S@](=O)C(C)(C)C)c1ccccc1P(C1CCCCC1)C1CCCCC1 1857795110 NEMNAEVOBUSZGC-ANHUGMMASA-N 497.729 7.909 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2ccccc2)cc1 649451 XTLGFRMNKHODAP-UHFFFAOYSA-N 457.603 5.481 0 40 JKAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1cccc(OCc2ccccc2)c1 684476 PNHQKINWWAVDMP-AREMUKBSSA-N 484.581 5.674 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3cccs3)n2)cc1 920470 DCZQMMRAGUZWMN-UHFFFAOYSA-N 453.511 5.031 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 1093551 QRYDKAOAOUOAMV-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)C[C@@H](C)CC4 1339633 ZQLGDJYJPRGZKX-ZDUSSCGKSA-N 463.632 5.380 0 40 JKAB CCc1ccc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1 1365047 QSKIXOSYPHFJTR-XMMPIXPASA-N 473.598 5.620 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccccc2F)cc1 1365139 WGORJICMRKRYSK-XMMPIXPASA-N 495.620 5.745 0 40 JKAB CC1(C)C[C@]2(C[C@H](c3ccccc3)c3ccc(OCC(=O)c4ccccc4)cc3O2)NC(=O)N1 1441130 PTAUNZNILJWIMN-QDPGVEIFSA-N 456.542 5.041 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(C)cc4C)c3)nc2c1 1859793 FUARAUBDOWNNMH-MRXNPFEDSA-N 492.044 7.405 0 40 JKAB O=C(Nc1cccc2ccccc12)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 1954046 AOFVCGYBZBAHKO-UHFFFAOYSA-N 473.960 5.656 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)cc1 2052471 AZBOZRANZMYIAA-UHFFFAOYSA-N 465.962 5.846 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cc(Cl)ccc1Cl)C1c3ccccc3C2(Br)c2ccccc21 2060718 ALYBIDKSEXOGRP-ISQHLFTMSA-N 499.191 5.897 0 40 JKAB CCCOc1c(Br)cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1Br 2081621 GEWAIEXKZPWKHL-MHWRWJLKSA-N 483.131 5.484 0 40 JKAB CCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1csc(C)c1C 2107985 JXJZPYKRGZKOOC-UHFFFAOYSA-N 478.433 6.675 0 40 JKAB O=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1)c1ccccc1Cl 2203122 RRLVODBXBBCTDP-UHFFFAOYSA-N 455.691 6.095 0 40 JKAB biogenic COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2C)N2NC=NC2=N3)cc1 2216965 ZNGHGEYZPPTOMR-LOSJGSFVSA-N 484.943 5.239 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3 2233277 QNKRFXAGPSCQAU-UHFFFAOYSA-N 495.626 5.108 0 40 JKAB Clc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Br)cc2)N2N=CNC2=N3)cc1 2253449 QKRPAHWRLIRECK-XZOQPEGZSA-N 491.776 5.907 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5ccccc5F)n4N)cc3)sc2c1 2359191 USGRILBALLNFDW-UHFFFAOYSA-N 490.589 5.114 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1OC 2441552 MBWUTCVNFKVFLK-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)NCc1ccc(Cl)cc1 2632199 JHYLMHYNNYIGEL-UHFFFAOYSA-N 496.057 5.057 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccc(F)cc3c2=O)cc1 2694400 MMSYXPVULAQWHU-UHFFFAOYSA-N 469.965 5.799 0 40 JKAB CC[C@@H](Sc1nnc2c3cc(Br)ccc3n(C)c2n1)C(=O)N[C@H](C)c1ccccc1 2745910 JGOMVXBDRKTCPM-FZKQIMNGSA-N 484.423 5.027 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C(=O)OC)C1 2759794 ILSVGQXMXMLTNY-OAHLLOKOSA-N 453.560 5.435 0 40 JKAB COC(=O)c1cc(C)sc1NC(=O)c1cc(-c2ccc(CC(C)C)cc2)nc2ccccc12 2768805 KJQXNISWLNEALW-UHFFFAOYSA-N 458.583 6.509 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(Br)cc1 2798621 BPZJBQSEURAFRK-LBPRGKRZSA-N 482.325 6.044 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)cc4)cc3N2)cc1OC 3011068 VRVLOZOBJVDPJV-UZLBHIALSA-N 460.456 5.121 0 40 JKAB O=C1/C(=C\c2ccc(F)cc2)S(=O)(=O)[C@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 3169040 KKFIVKFVWBUEKF-WVWKGNOCSA-N 462.329 5.634 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 3226045 PWYOULBGYHPFJP-UHFFFAOYSA-N 498.866 5.141 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc2sc3ccccc3c2s1 3255980 ZCQSDUAYFSWGHF-UHFFFAOYSA-N 482.627 6.002 0 40 JKAB CC(C)(C)c1ccc(NC(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)cc1 3337597 OPRHQEOKANMAFW-UHFFFAOYSA-N 460.599 6.159 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)c(C)c1 3375452 XQRGORRNLKXITQ-LJQANCHMSA-N 460.603 5.506 0 40 JKAB COc1ccc(NC(=O)c2ccc(NCC(=O)Nc3ccccc3-c3ccccc3)cc2)cc1 3432983 SYYZJWORDZYORW-UHFFFAOYSA-N 451.526 5.665 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 3635657 DYRLGOGIYNIKGR-UHFFFAOYSA-N 467.587 5.808 0 40 JKAB CCSc1nnc2c(n1)O[C@H](c1ccc(OC3CCCC3)cc1)N(C(C)=O)c1ccccc1-2 3653346 DRFIYBAODSPBGD-XMMPIXPASA-N 462.575 5.416 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)c1 3653890 PVNWOENVAHQGCP-UHFFFAOYSA-N 479.535 5.253 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(SCc4c(F)cccc4Cl)ncnc32)cc1 3658747 LVAKPMBBELNSOS-UHFFFAOYSA-N 475.976 7.181 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccc(F)cc1 3667651 ATPOMZFIAIYDNI-STZFKDTASA-N 454.567 5.194 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1C1c2ccccc2Oc2ccccc21 4066158 IZKUCPVXBMHZNP-PAIGMYNKSA-N 455.513 5.774 0 40 JKAB Cc1c([C@@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)c2ccccc2n1Cc1ccccc1 4107624 JVYJZXWATWWTMW-NFQMXDRXSA-N 483.681 7.065 0 40 JKAB COc1ccc(CNc2nc(Cl)c(-c3ccc(OC)c(OC)c3)n(-c3ccccc3)c2=O)cc1 4168344 AQTFDTWCEUAWPB-UHFFFAOYSA-N 477.948 5.191 0 40 JKAB Cc1cc2ccc(C)c(C)c2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 6442054 CBYUNMXAJRUGON-UHFFFAOYSA-N 483.659 5.065 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCC(Cc2ccccc2)CC1 8442603 RJNLOPGPHHQCRM-SFHVURJKSA-N 485.575 6.124 0 40 JKAB C[C@@H](Sc1nnc(CNc2ccc(Cl)cc2)n1C)C(=O)N(c1ccccc1)c1ccccc1 8446169 GOOHMPAFXQUQOF-GOSISDBHSA-N 478.021 5.926 0 40 JKAB O=[S@](Cc1ccccc1)/C(=C\NC(=S)Nc1cc(Cl)ccc1Cl)c1ccccc1 8665232 WYMYBFALLYUDOE-JZOMBPBHSA-N 461.439 6.227 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(Cl)cccc23)cc1 8722012 HQUPAJLXEJIFRU-MRXNPFEDSA-N 464.348 6.945 0 40 JKAB Cc1ccccc1NC(=O)CSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCC3 8738077 WUOWFDVJIQRCHQ-UHFFFAOYSA-N 462.644 5.966 0 40 JKAB COc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 8756058 OEEJBUQXKQXEBV-FQEVSTJZSA-N 473.548 5.564 0 40 JKAB c1ccc(C(Sc2nnc(SC(c3ccccc3)c3ccccc3)s2)c2ccccc2)cc1 8767981 HKUYFQKQDXBMJN-UHFFFAOYSA-N 482.699 8.302 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccc(C)cc3)CC2=O)cc1 8828157 IAKKQNWPCSWLKD-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 8831873 ZNBWSHVZNAFUTO-UHFFFAOYSA-N 464.308 7.017 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1Cl 8898791 PXUHMAXYTYODPP-UHFFFAOYSA-N 491.827 7.558 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4I)cc3n2)cc1 8900278 BHBKETMTTAFQHX-UHFFFAOYSA-N 482.325 5.148 0 40 JKAB Cc1ccc(OCCOc2cccc(C(F)(F)F)c2)c(/C=c2\sc3nc4ccccc4n3c2=O)c1 8916286 RRYKZJIANLDVEI-UCQKPKSFSA-N 496.510 5.242 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)n1 9185050 IGLPBLZIAUJAST-UHFFFAOYSA-N 484.585 5.687 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2ccc(C(C)(C)C)cc2C)cc1 9209513 VXYQYUVWLIQOTJ-UHFFFAOYSA-N 486.612 5.774 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccccc1-c1ccccc1 9308231 NKTVOWYDKZJZLP-UHFFFAOYSA-N 462.578 6.332 0 40 JKAB CCc1cc(-c2n[nH]cc2-c2nc(C)cs2)c(O)cc1OCc1ccc(Cl)c(Cl)c1 9327412 SGPOYVWZQDBSIH-UHFFFAOYSA-N 460.386 6.662 0 40 JKAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 9402854 WEHKVVHFISYISM-ZDUSSCGKSA-N 499.395 5.241 0 40 JKAB CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1OCC 9409167 KBJGPBIQCNRMBS-MUUNZHRXSA-N 483.568 5.368 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H](CCC)NC(=O)OC(C)(C)C)c(Cl)cc12 9424417 FUGDKIWUOXORPL-KRWDZBQOSA-N 451.947 5.388 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nnc2-c2ccccc2)cc1OC 9441094 QACRQKDRUOSATR-UHFFFAOYSA-N 470.554 5.408 0 40 JKAB COc1cccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3cccs3)C2)c1 9461662 COYUAROFVNRDIY-RUZDIDTESA-N 497.023 7.376 0 40 JKAB Cc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9486887 LHDQLNPHNUHQIT-QFIPXVFZSA-N 456.498 5.908 0 40 JKAB Cc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2CC(=O)Nc2ccc(Br)cc2)cc1 9493888 BEPCMBPLKQJRQS-KRWDZBQOSA-N 491.389 5.237 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 9504373 KFDWQLLDUYWBCE-KRWDZBQOSA-N 475.639 6.576 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1c(Cl)cccc1Cl 9507283 RTALZEWUQNNKBD-UHFFFAOYSA-N 458.345 6.474 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9510436 JDQXLVZZAWYUCS-OAQYLSRUSA-N 450.878 5.200 0 40 JKAB COc1ccc(OC)c(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2c[nH]c3ccccc23)c1 9611034 PDDBTYNMQBKKHE-UHFFFAOYSA-N 485.569 5.164 0 40 JKAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)CCC4CCCCC4)ncnc32)c(C)c1 9661264 ZIMOONULURGJEC-UHFFFAOYSA-N 457.582 5.225 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)N1Cc1ccco1 9667342 XNYJKHSVOGLHMR-AREMUKBSSA-N 483.365 6.936 0 40 JKAB O=C1COc2ccc(C(=O)COC(=O)c3c4c(nc5ccccc35)/C(=C\c3ccco3)CCC4)cc2N1 9704228 HRXXNGJCVBMTTM-AQTBWJFISA-N 494.503 5.075 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(Cl)cc2)c(OC)c1 9717152 NJPDJUDTDGYSLA-UHFFFAOYSA-N 495.988 5.589 0 40 JKAB CC(C)(C)OC(=O)N1[C@H](C(=O)NCc2ccc(F)cc2)CS[C@@H]1c1ccc(Cl)cc1 9851174 DOWFWXKKBKPDMT-AZUAARDMSA-N 450.963 5.147 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3C)nc(N[C@H](C)C(=O)Nc3ccccc3)n2)c(C)c1 10059964 KWJOXUJLQBWYCJ-OAQYLSRUSA-N 481.604 6.032 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2c(F)cccc2F)cc1)c1cccc(Cl)c1Cl 10333290 LGMMGMCDXURBEF-UHFFFAOYSA-N 485.339 5.490 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCCc2cnn(-c3ccccc3)c2)cc1 11166110 FVJXIKQLDQAPOU-UHFFFAOYSA-N 464.569 5.321 0 40 JKAB CN1c2ccccc2[C@](C)(c2ccc3c(c2)-c2c(ssc2=S)C(C)(C)N3C)CC1(C)C 12320989 SPVNEBFOIKFUNY-SANMLTNESA-N 466.741 7.815 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 12437238 KYTMFSXSLZTTFD-IXCJQBJRSA-N 461.005 7.541 0 40 JKAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)[C@H](C)CC 12749174 HSMSGFSURYHMED-RTBURBONSA-N 480.634 5.240 0 40 JKAB CC(=O)Nc1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c(C(F)(F)F)c1 12749829 CQQGGHJBWOEZEZ-FMIVXFBMSA-N 496.514 6.230 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(Cl)cc1C)CC2 12754772 XOQWJOVHIRXYDY-DEOSSOPVSA-N 456.995 5.313 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(-c3cccnc3)n2-c2ccccc2C)cc1 12774587 CBPZQOQPGNXSSW-IBGZPJMESA-N 485.613 5.740 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCCN(C)c4nc5ccccc5nc43)cccc2c1=O 12784488 BWVPMWOJMNUMCK-UHFFFAOYSA-N 476.536 5.198 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)NC[C@@H](c3cccs3)N3CCCC3)cccc2c1=O 12784898 KAQYDXCPOZRQLR-QFIPXVFZSA-N 458.583 5.397 0 40 JKAB O=c1[nH]c(CN2CCN(c3cccc(Cl)c3)CC2)nc2scc(-c3ccccc3Cl)c12 13040041 PBFGVSKBWKPNFD-UHFFFAOYSA-N 471.413 5.281 0 40 JKAB CCc1ccc(-c2csc(NC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)n2)cc1 13058074 NHZYXTDWSOCAMI-UHFFFAOYSA-N 480.615 5.106 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl 13059411 WJBZZPVQPUPLPF-UHFFFAOYSA-N 485.370 5.151 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N(C(=O)Cc1cccs1)c1ccccc1 13497723 YWOVFTOACIXNLO-XMMPIXPASA-N 453.007 5.777 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccccc1F 13498247 LYDFQPMJWCHQIC-RUZDIDTESA-N 450.579 5.571 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2F)cc1 13498315 MSSKFLJZSKLEQM-RUZDIDTESA-N 450.579 5.571 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500995 CEUVPVPDKSGIQX-MHZLTWQESA-N 498.675 5.833 0 40 JKAB Cc1cccc2cc(CN(Cc3ccco3)C3(c4nnnn4C4CCCCC4)CCCC3)c(=O)[nH]c12 13501237 LKPYYPXAYKEDEU-UHFFFAOYSA-N 486.620 5.393 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC(C)(C)C)c3ccc(Cl)cc3)cc12 13502608 LGRNEVSRLAZTEI-UHFFFAOYSA-N 481.021 5.610 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)cc12 13522104 YJAWLIWUAPGQIN-IHAPDJFTSA-N 477.630 5.273 0 40 JKAB O=c1[nH]c2c(cc1CNc1ccc3c(c1)CCC3)c(-c1cccc(F)c1)nn2-c1ccccc1 13564745 GVLDCZAYSKWTES-UHFFFAOYSA-N 450.517 5.621 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1 13669209 ZXCPFLJAFQMDAX-LJQANCHMSA-N 499.076 6.095 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)Nc1ccc(N2CCOCC2)c(Cl)c1 13946271 ZGMUEWQCQFLSSW-XBXARRHUSA-N 477.775 6.395 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)cc3)oc2c1 14270612 SIIBNJOEAQXKDA-UHFFFAOYSA-N 459.571 5.965 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)cc(C)c4o3)c2)c(F)c1F 14277843 JRXJAACISOYLTM-UHFFFAOYSA-N 478.829 6.582 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccccc2I)cc1)c1cc2ccccc2o1 14278857 HBGNTBDXXMHFCA-UHFFFAOYSA-N 482.277 5.542 0 40 JKAB C[C@H]1Cc2cc(-c3cc(C(=O)Nc4c(C(=O)c5ccc(Cl)cc5)oc5ccccc45)no3)ccc2O1 15833075 MBFIFEPGKWWWRU-HNNXBMFYSA-N 498.922 6.548 0 40 JKAB O=C(Nc1nccs1)c1nc(SCc2ccc(Cl)cc2)ncc1Sc1ccccc1 15835391 YVSBMEJDPFBMNE-UHFFFAOYSA-N 471.032 6.282 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2ccc(Cl)cc2Cl)ccc1C 15913527 ZXBNNQLFQHZCHF-UHFFFAOYSA-N 479.385 5.292 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1 15982374 GVWKVYILUMYCMG-ZNLUXHQJSA-N 491.600 6.636 0 40 JKAB Cc1ccccc1-n1c(SC[C@H]2COc3ccccc3O2)nc2scc(-c3ccccc3)c2c1=O 16044483 RDEOFUMZIHQMBX-HXUWFJFHSA-N 498.629 6.355 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(-c4nc5ccccc5s4)c3C)o2)cc1Cl 16346807 CUQTVYBYJRVACI-FYWRMAATSA-N 485.008 8.145 0 40 JKAB Clc1ccc2nc(N3N=C(c4ccco4)C[C@H]3c3ccccc3Cl)nc(-c3ccccc3)c2c1 16492468 VBNMYBMGFCPAPB-DEOSSOPVSA-N 485.374 7.552 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3cc(Cl)cc(Cl)c3OC)cc2)CC1 16636934 DHTHEQYQRVSFBS-BJMVGYQFSA-N 476.404 5.103 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(Oc2ccccc2)c1)N(CCCN(C)C)C3=O 16749832 BYNNTCNAKYYKJZ-MHZLTWQESA-N 482.580 5.699 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)c1ccc2ccccc2c1 16789513 XKHSUUDAVKCULF-UHFFFAOYSA-N 456.958 6.111 0 40 JKAB Cc1ccccc1Cn1nc(C)c(NC(=O)CC23C[C@@H]4C[C@H](C2)CC(c2c(C)noc2C)(C4)C3)c1C 17143445 AXDYNTOLFOZDRY-FEUHWDRCSA-N 486.660 6.328 0 40 JKAB Cc1ccccc1Nc1nnc(-c2ccc(C)c(S(=O)(=O)NC[C@@H]3CCCO3)c2)c2ccccc12 17160381 GAOZGBSHEMNNOO-NRFANRHFSA-N 488.613 5.115 0 40 JKAB CC1(C)CCC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)O1 17654227 QFJUYMMIBFBOJY-AQIAMZLMSA-N 476.742 5.712 0 40 JKAB biogenic,in-vitro CCCCCNC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 19856246 APKOWKXUXKYDCJ-UHFFFAOYSA-N 485.049 5.964 0 40 JKAB O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 20060929 MRCAYQKRTLMGTD-KPKJPENVSA-N 492.340 5.354 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1cccc2c(Br)cccc12 20139082 TZBKDLDJHNKTDO-UHFFFAOYSA-N 456.723 6.260 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)cc1 20353274 HYQNKLRVQNGOEL-GOSISDBHSA-N 487.625 6.924 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448594 LRMDRCFWIUCUQT-MRXNPFEDSA-N 470.978 5.131 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 20451478 MJNGWKCVMNFOPW-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 20481913 JBKFGBDSJWUPLW-UHFFFAOYSA-N 477.007 5.189 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)S(=O)(=O)c1ccccc1 20495209 FNQICAQLMFTYDX-SSEXGKCCSA-N 498.648 5.659 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)N1c1ccc(F)cc1 20574024 RQNMGEADMRHSGC-HSZRJFAPSA-N 456.901 5.098 0 40 JKAB O=C1C[C@H](c2ccc(Cl)cc2)Cc2nc3nc(SCc4cccc5ccccc45)nn3cc21 20632551 JEFGYIHKFPLJMP-LJQANCHMSA-N 470.985 6.136 0 40 JKAB Cc1nc(NC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)sc1Cc1ccc2c(c1)OCO2 21247782 CIXGLUQIBRKGCE-UHFFFAOYSA-N 491.183 6.032 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1 21576842 ITUCFQUDLGWGQH-UHFFFAOYSA-N 481.596 5.945 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc2nsnc2c1 21596113 QWJKLMIZZYQRDL-UHFFFAOYSA-N 464.963 5.015 0 40 JKAB Cc1ccccc1CSc1ncc(Sc2ccccc2)c(C(=O)Nc2cccc(C(=O)O)c2)n1 21659876 STBRSSCODJCLFG-UHFFFAOYSA-N 487.606 6.179 0 40 JKAB Cc1nc(N(C)c2ccccc2)sc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 22245625 NLVIUFGNXODWDO-UHFFFAOYSA-N 459.415 6.509 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(C)C)cc2)cc1C 22268295 GQGFWNNYUJUSPA-VWLOTQADSA-N 480.630 5.045 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2sc3ccccc3c2Cl)cc1 22531116 MRYFNFBLTLRPEL-UHFFFAOYSA-N 450.947 5.973 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1 22579945 YYCVMBUOUDJJQB-UHFFFAOYSA-N 468.003 6.061 0 40 JKAB Cc1nc2sc([C@H](c3ccccc3Cl)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 22626406 MEUUEFWQOCVYET-NRFANRHFSA-N 453.011 5.502 0 40 JKAB CCOc1ccc(NC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccccc2)cc1 23125758 NCSSLPAXENIVBB-UHFFFAOYSA-N 492.622 5.891 0 40 JKAB c1ccc(OCc2nc3c(OCCCN4CCCCC4)cccc3n2CCCC2CCNCC2)cc1 27727562 PDPNQTMHONXQJD-UHFFFAOYSA-N 490.692 5.650 0 40 JKAB in-vitro COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NC3CCCCCCC3)c2)cc1 28468487 CBXVSNPJEXSTPU-UHFFFAOYSA-N 465.015 5.016 0 40 JKAB CC(C)c1ccc(-c2nc(C(=O)Nc3c(C(=O)N4CCOCC4)oc4ccccc34)cs2)cc1 29632604 QTIVMHXIAURBIT-UHFFFAOYSA-N 475.570 5.404 0 40 JKAB CC(C)NC(=S)N/N=c1\cc(-c2ccccc2)c2cc3c(-c4ccc(Cl)cc4)coc3cc2o1 30822729 QFLOEDDFKZQGCW-URGPHPNLSA-N 488.012 6.855 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 32116433 YCPPWHTVHGKIEH-UHFFFAOYSA-N 465.347 6.513 0 40 JKAB CCCn1c(C)c(C(=O)OCC)c2cc(OC(=O)C3CCN(C(=O)c4cccs4)CC3)ccc21 33178488 NTXIUKOLKGCKJA-UHFFFAOYSA-N 482.602 5.056 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc2ccccc2c1 35269855 ASUMVCFQPLECQE-UHFFFAOYSA-N 459.958 5.872 0 40 JKAB Cc1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4Cl)c(=O)c32)cc1Cl 35371959 NLOWEVQCLZRWCO-UHFFFAOYSA-N 491.378 5.653 0 40 JKAB O=c1c2sccc2n2c(SCc3c(F)cccc3Cl)nnc2n1Cc1ccc(F)cc1 35529352 XYPABFQMSYQWJE-UHFFFAOYSA-N 474.945 5.378 0 40 JKAB COc1ccc(OC)c(N2CC(=O)N(c3ccc(C)c(C)c3)[C@H](/C(C)=C/c3ccccc3)C2=O)c1 37133118 CDJGFDFEKPEGFX-SNZUYFENSA-N 470.569 5.173 0 40 JKAB O=C1S/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1c1cccc(Cl)c1 39860588 DWUUQIMQGGSIEY-MTJSOVHGSA-N 456.350 6.813 0 40 JKAB CC[C@H](C)NC(=O)[C@H]1C[C@H](C)N(C(=O)Cc2csc(-c3ccsc3)n2)c2ccccc21 58161512 JQMBJPNHDIYCRV-FTRWYGJKSA-N 453.633 5.238 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc4ccccc34)Oc3cc(C)ccc32)cc1 64985980 XPCKVSDYUWMESQ-AREMUKBSSA-N 472.566 5.052 0 40 JKAB CCOc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)cc1 67295260 WDEULLYPAGFVHS-GFMRDNFCSA-N 470.348 5.535 0 40 JKAB O=C(Nc1cccc(OCc2cccnc2)c1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 71805064 UZYIYWMKUSNAFE-UHFFFAOYSA-N 472.854 5.771 0 40 JKAB CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 72215297 YKMAMMHUROOUQS-OFNKIYASSA-N 487.666 5.846 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2cccnc2N(C(=O)OC(C)(C)C)C2CCCCC2)cc1 72215752 YJRWFAVLHCEMCA-DEOSSOPVSA-N 499.677 5.990 0 40 JKAB CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 95099046 RQBNSDSKUAGBOI-ZNYSIYOKSA-N 460.743 6.741 0 40 JKAB biogenic,in-vitro COc1cccc(NC(=O)c2cc3ccc(-c4ccc(C(F)(F)F)cc4)cn3c2-c2cocn2)c1 96155514 MKTUIZDOBKHDQC-UHFFFAOYSA-N 477.442 6.541 0 40 JKAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2CN(C[C@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=S)Nc1ccccc1 100362911 HCUKIAODHHOVII-VIDPVMKZSA-N 480.718 5.968 0 40 JKAB O=C(c1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCCC[C@@H]1c1cccnc1 102795507 QUPRROQJISWPRR-LMMKCTJWSA-N 461.513 5.367 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c12 103007975 BIOORWWIIPJXCH-HKJQZYRSSA-N 456.615 6.012 0 40 JKAB COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)cc1OC 103599463 VRLIPZDMVISMGF-RZVVXSKCSA-N 482.624 5.973 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3n2)cc1 108952726 XGMQHBLICLLJHD-UHFFFAOYSA-N 481.581 5.733 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)[C@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)cc1 170620990 DPTHAGGFFIWJGR-GJEUKYARSA-N 497.085 6.163 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C1=O)N1CCCCC1 205808902 APZAMZIKSVBRRF-KOEQRZSOSA-N 486.593 5.468 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1Cc1ccccc1Cl 214088179 WIFHUJZEEJNLSV-VCHYOVAHSA-N 464.757 7.143 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223346103 JYDDUVRLTZKHAK-XMMPIXPASA-N 469.412 5.312 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223402672 STUTXHBITCBBMN-RPBOFIJWSA-N 460.002 6.476 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 223420157 KTUJONAOWKHKFK-SFHVURJKSA-N 481.489 5.869 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1C 223443519 MYTKCNYAIWKCTR-QGZVFWFLSA-N 471.450 5.342 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 223461467 QJMCNPPAAOJCFW-SVEHJYQDSA-N 486.656 5.709 0 40 JKAB Cc1cc(C)c([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1C 223506690 MXMWLHFVTDOPNJ-LJQANCHMSA-N 466.628 5.076 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 223743244 QPNZSCMVNFFMFO-LXFBAYGMSA-N 474.620 5.540 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl 223781507 RLTVSOIWEQNWSJ-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1 223853081 JVHOVSIRZXTSDM-BJKOFHAPSA-N 459.596 6.017 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)c1 223918887 OZJLZDZUIRDVSD-IZZNHLLZSA-N 498.608 5.371 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224179475 GNRLOSQHTQZAQE-MHZLTWQESA-N 456.630 5.482 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 224186955 QOKWGXJFUOKNLP-DEOSSOPVSA-N 457.014 5.202 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1COc1ccc(-c2ccccc2)cc1 224216958 OKAVDZVPCKLEIU-UHFFFAOYSA-N 457.957 7.155 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224240618 PSEDZRFCSBOOLB-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224278346 WHQHOOIHUWZOSO-VWLOTQADSA-N 493.047 5.582 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1Cl 224395961 ICVXRYGGUSXELV-HXUWFJFHSA-N 487.880 5.824 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 224407990 JZJSELXANCRUSR-JOCHJYFZSA-N 463.405 5.238 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 224808686 NLXMICJKYSYARU-NRFANRHFSA-N 453.385 5.255 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1CN(C)S(=O)(=O)c1ccccc1 224812320 NXRVMIWIXUAMNJ-UHFFFAOYSA-N 472.994 5.120 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224959161 OUVUHUOTWHCILV-MUUNZHRXSA-N 472.604 5.376 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(C)c1 225300990 FNOJKXALELVYSF-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 225369005 GZDFGAWANYLTAC-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB O=C(c1ccc(NC(=S)NCCSCc2c(F)cccc2Cl)cc1)N1CCCCC1 225369721 IQIZDOAOKNRUQU-UHFFFAOYSA-N 466.047 5.325 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCC[C@@H](C)C4)cc3)CCCC2)cc1 225532050 FUCOCXPZBFRFDO-JOCHJYFZSA-N 450.623 5.647 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(Cl)cc1 225548409 MNSIVLPENIQABZ-DEOSSOPVSA-N 467.034 5.127 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225608606 BCJLGZZDXWWGIV-AVRDEDQJSA-N 475.029 5.012 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225612978 ZUCLOGHBQHERAQ-CYBMUJFWSA-N 476.231 5.785 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(Cl)cc(N2CCCC2)n1 225981694 KRDGSNAKPHDDPM-UHFFFAOYSA-N 450.439 5.182 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)c2ccc(C)c(C)c2)c(C)c1 226041683 ZULFQKWJJUUTHY-UHFFFAOYSA-N 478.658 5.125 0 40 JKAB O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257217011 CXCJZIHLDYDSNY-NRFANRHFSA-N 451.885 5.690 0 40 JKAB CCCOc1cc(-c2ccc(C(=O)O)cc2)ccc1[C@H]1C[C@@H](NC(C)=O)C[C@@H](c2ccccc2)O1 257233152 GOAPSBRXZBBGFI-GYGTVUFYSA-N 473.569 5.938 0 40 JKAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2Cl)C1)N1CCCCC1 257252541 JVDLDRUXNOHLQO-SANMLTNESA-N 489.443 5.697 0 40 JKAB COc1ccccc1C(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 257344701 ZYIXKKFNAIHSCN-MHZLTWQESA-N 485.024 5.053 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 408545255 JTFCWSSIQUEQKB-UHFFFAOYSA-N 458.967 5.327 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2c(Cl)cccc2Cl)c2cc(OC)ccc2OC)cc1 408627417 MFLNDMVBTSHXPG-UHFFFAOYSA-N 482.385 5.415 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4cc(C)ccc4C(C)C)cc3)C2)cc1 408637492 LEWWNDSGZVMFOF-LADGPHEKSA-N 499.607 6.387 0 40 JKAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)cc1 408641400 KJZJQZZIPGBZLC-IBGZPJMESA-N 458.558 5.777 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(Cl)cc2)c1 408700141 ZAUPWKOYLJVMGY-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc(-c2ccccc2)cc1 408724128 FWURAZLYPCILAM-UHFFFAOYSA-N 497.520 7.786 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc3[nH]c4ccccc4c3c2)C1=O 408806817 BWCUFAYCOWCVAU-GTTXDWGESA-N 466.630 7.375 0 40 JKAB Cc1cccc(Cn2cc(/C=C3\S[C](Nc4cc(Cl)ccc4C)NC3=O)c3ccccc32)c1 408812654 XBEGDEVLCQISPB-UHFFFAOYSA-N 473.021 6.723 0 40 JKAB O=C(O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)cc1 408875381 FBUVQJQOGHGCIY-XKZIYDEJSA-N 479.941 5.854 0 40 JKAB Cc1ccc(N(C)C(=S)Oc2ccc(C(=O)Nc3ccc4nc5c(nc4c3)CCCC5)cc2)cc1C 408974860 HRHZJBQTHXQGDW-UHFFFAOYSA-N 496.636 6.178 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3ccccc3F)c(Cl)c2)C1=O 409062714 ZNFHAOYDLZLGLU-XKZIYDEJSA-N 469.921 6.308 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409073211 VLDCPEZSUCBTRN-SRZZPIQSSA-N 483.351 5.987 0 40 JKAB CCOc1cc(/C=C2\Sc3ccccc3NC2=O)ccc1OCc1cccc2ccccc12 409105225 KAXUAIDXGSAWRN-PKAZHMFMSA-N 453.563 6.903 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)N1CCCC1 409134473 TXBDVUIPWPNXMZ-MTJSOVHGSA-N 465.962 5.158 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(C)cc4)o3)C2=O)cc1 409163684 WGEDPXANEMUDMF-MOSHPQCFSA-N 464.568 5.723 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409245415 SLDLPDUAWHYADG-WSDLNYQXSA-N 497.378 5.982 0 40 JKAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)c2ccccc21 409356924 IAEDKLSRTZCPRQ-JAIQZWGSSA-N 451.573 5.058 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccccc1I 409412341 USYCWEZAYMPLQR-UHFFFAOYSA-N 466.171 5.261 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1cc(Cl)ccc1Cl 873122 QHZIWQUPFNPRGH-UHFFFAOYSA-N 460.346 5.019 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)Nc2ccc(C)cc2)cc1 884358 CRZDCPXOMKHPCE-UHFFFAOYSA-N 473.598 5.253 0 40 JKAB COc1ccc(-n2c(CNc3cccc(Cl)c3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 900296 ZXRRFBOBSYSMLC-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB COc1ccc(CCNC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1OC 901106 IAYYBHSSHHWPGY-OAHLLOKOSA-N 491.535 5.019 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 1224599 YPKVKNINPARHLR-UHFFFAOYSA-N 477.561 5.084 0 40 JKAB CCc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1 1333213 AGVQMIIOGIMMTQ-VWLOTQADSA-N 454.505 5.205 0 40 JKAB O=C(c1cccc(Cl)c1)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1 1370876 DWRSFSLEPXHOSI-UHFFFAOYSA-N 470.385 5.023 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)N1c1ccc(Cl)cc1 1387966 YLFKLMIUELJBKP-HSZRJFAPSA-N 488.918 5.838 0 40 JKAB Cn1c(NC(=O)Nc2ccc(Cl)cc2)cnc1Sc1ncc(C(F)(F)F)cc1Cl 1400442 OCSDMNOTADPPOK-UHFFFAOYSA-N 462.284 5.936 0 40 JKAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(C(C)(C)C)cc3)cc2)c1C 1773550 FYCAQRBHOLCRGS-UHFFFAOYSA-N 485.606 5.187 0 40 JKAB Cc1cc(C)cc(Oc2coc3cc(OC[C@@H](O)CN(C)Cc4ccccc4)ccc3c2=O)c1 1810998 WSVWAQVQGFAFDK-QFIPXVFZSA-N 459.542 5.074 0 40 JKAB COC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)sc2c1CC[C@@H](C(C)(C)C)C2 1916558 LIGCJTYZFBMZGM-HUUCEWRRSA-N 464.027 6.054 0 40 JKAB CCOc1ccc2nc(Sc3nc(N4CCCCC4)nc(N4CCCCC4)n3)sc2c1 2086372 MZCVSPNHRDCIRG-UHFFFAOYSA-N 456.641 5.012 0 40 JKAB Cc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc(Cl)cc3)C2=O)cc1 2106267 UXLAKCXXNKMLRQ-RPLLCQBOSA-N 469.972 5.015 0 40 JKAB biogenic COCCOC(=O)c1c(C)oc2cc(Br)c(OC/C=C(/C)CCC=C(C)C)cc12 2114784 OQIPGOHCKUCMEX-SXGWCWSVSA-N 465.384 6.378 0 40 JKAB biogenic COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2ccc(Cl)cc2Cl)cc1 2199441 UOAWYWRCWWGACZ-UHFFFAOYSA-N 485.367 5.475 0 40 JKAB Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@H]3c2ccco2)cc1C 2248150 LXUQJBRQMJDDFF-HHHXNRCGSA-N 499.578 6.581 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cc(=O)c5cc(Cl)c(C)cc5o4)cc3)sc2c1 2357694 KYQPNQAKJWZJRA-UHFFFAOYSA-N 460.942 6.592 0 40 JKAB C[C@H](NC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12)c1ccccc1 2359310 SFRCKCQITSNQDY-AWEZNQCLSA-N 476.367 5.954 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)c1 2601822 KJUMBGPDOWYRCP-UHFFFAOYSA-N 486.546 5.254 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1cc(Cl)ccc1Cl 2623408 BIXSUIWIUKITAA-UHFFFAOYSA-N 458.168 5.272 0 40 JKAB Cc1sc2nc(SCC(=O)NCc3ccc(Cl)cc3)n(C3CCCC3)c(=O)c2c1C 2636979 UDISGLAFKQTOHQ-UHFFFAOYSA-N 462.040 5.252 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2-c2cccc(C)c2)cc1 2684593 WQQRODFHYLSRBH-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CCn1cc(Br)c(-c2nc3c(sc4nc(C(F)F)cc(-c5ccco5)c43)c(=O)[nH]2)n1 2731618 YVXVIQLPUSKHKH-UHFFFAOYSA-N 492.305 5.376 0 40 JKAB CCC[C@H]1CCc2c(sc(NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)c2C(N)=O)C1 2740228 CTBMPBHROFWDKC-LBPRGKRZSA-N 492.428 6.275 0 40 JKAB COc1ccc([C@@H](CC(=O)c2ccc(C)cc2)Nc2ccc(Br)cc2)cc1OC 3112446 QXYYUZVBFSJCLA-OAQYLSRUSA-N 454.364 6.201 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1 3211923 UCKGFDDATSYGPF-UHFFFAOYSA-N 471.338 5.635 0 40 JKAB Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2nc3ccc(Br)cc3s2)n1 3218325 JPUVWXJXTINTKQ-UHFFFAOYSA-N 471.405 5.555 0 40 JKAB COc1cccc([C@@H]2c3c(C)nn(-c4ccc(Cl)cc4)c3N=C3C=Cc4ccccc4N32)c1 3290261 WRVVQHYLCPHQET-AREMUKBSSA-N 452.945 6.509 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2ccccc2OC)cc1 3298880 YBYVHYCVEMJGPZ-UHFFFAOYSA-N 478.549 5.130 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 3320223 GNTQQHMPRLFBIE-UKTHLTGXSA-N 499.350 5.449 0 40 JKAB O=C(/C=C/c1ccc(Br)o1)O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 3320555 GTDIXHMDNKHZOX-ZAHGZRRWSA-N 494.263 5.997 0 40 JKAB CCC(CC)c1nnc(NC(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)s1 3433640 HBKLDESJSFHLQE-UHFFFAOYSA-N 469.661 6.467 0 40 JKAB O=C(COC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1)c1ccc(Br)cc1 4174189 NPINXGAQGBSAJN-UHFFFAOYSA-N 472.722 5.395 0 40 JKAB CCOc1ccc(NC(=S)N(CCN(CC)CC)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 6135053 PYGQVRCCXFWGGF-UHFFFAOYSA-N 480.678 5.030 0 40 JKAB Cc1cccc(NCc2nnc(S[C@@H](C)C(=O)Nc3cccc4ccccc34)n2-c2ccccc2)c1 6442631 GTEHRNPDYLWCBG-NRFANRHFSA-N 493.636 6.460 0 40 JKAB CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc2c1CCCCC2 8443723 JXBGKGPBNJMESQ-UHFFFAOYSA-N 450.000 5.953 0 40 JKAB CCc1ccc(-c2noc(CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)n2)cc1 8709788 KVJOHISSBIJBEJ-FQEVSTJZSA-N 465.554 5.168 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3cccc(C)c3)c(C(=O)Nc3ccc(Cl)cc3C)sc2n1 8717851 GCJAPLZCKGKUML-UHFFFAOYSA-N 495.004 5.483 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2nc3c(C)ccc(C)c3s2)cc1Br 8831095 CBPYFBBTSJCQLX-UHFFFAOYSA-N 464.410 5.201 0 40 JKAB Cc1nnc2sc(-c3cccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)c3)nn12 8901268 SVBUIZDVVOMONC-UHFFFAOYSA-N 479.521 5.187 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 8902029 NDWKGUJTOCFVRB-UHFFFAOYSA-N 492.000 5.876 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC(C)C)cc1OCC 8915503 VGLKRAPRABFWDJ-DEOSSOPVSA-N 483.536 5.090 0 40 JKAB CC(C)Cn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nnc1-c1ccco1 8943135 WVSPWGQNIMMOEY-KRWDZBQOSA-N 497.671 5.787 0 40 JKAB Cc1oc2cc(OCC(=O)Nc3cccnc3)ccc2c(=O)c1Oc1ccccc1Br 8990258 YRLNCRMANPEBBG-UHFFFAOYSA-N 481.302 5.069 0 40 JKAB COc1cccc(CSc2nc(-c3cccc(OC)c3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116377 GUWDCXYPLJUFJJ-UHFFFAOYSA-N 487.581 5.345 0 40 JKAB CC1CCN(C(=O)Cn2cc(SCc3ccc(Br)cc3)c3ccccc32)CC1 9118526 PQWVCEPNVDBQQL-UHFFFAOYSA-N 457.437 5.955 0 40 JKAB COc1cccc(NCc2nnc(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)n2C2CCCCC2)c1 9127055 IDQVCTXPVJHHRN-KRWDZBQOSA-N 490.633 5.494 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2cccc(C)c2)cc1 9163059 GNVXJNPDLQPOAZ-UHFFFAOYSA-N 472.614 5.989 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4cccc5ccccc45)cc3C2)cc1 9203846 SAFJFANRPNFPMY-UHFFFAOYSA-N 456.567 5.148 0 40 JKAB CC(C)Oc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 9216347 QDPXEUPAMWBUJY-UKILVPOCSA-N 497.820 7.132 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)c3cc(Br)ccc3Cl)C(C)C)n2)cc1OC 9227134 XCTRJFDNPBJBPU-UHFFFAOYSA-N 494.773 5.221 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2CCCN2c2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 9291011 YRTVNZUWJARNEI-QHCPKHFHSA-N 465.561 5.275 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 9308965 YSKYAMFNJVQIFV-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@H](c1ccccc1)C[C@@H](c1ccccc1)N2 9346070 ZCTKEXJFRDCAIM-IMIBNIMFSA-N 451.530 5.085 0 40 JKAB Cc1c(C(=O)Nc2cccc(Cl)c2)sc2nc3n(c(=O)c12)N=C(c1ccccc1)CS3 9475170 AJXGPFMSFIUVDH-UHFFFAOYSA-N 466.975 5.030 0 40 JKAB Cc1ccccc1NC(=O)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 9482991 HEUNVEWIGKVAMX-FQEVSTJZSA-N 471.988 6.012 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9667770 BTBHAFUKTPULTF-UHFFFAOYSA-N 467.296 5.049 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 9669591 FBVUMMBHAKSFSV-UHFFFAOYSA-N 481.596 5.653 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@H]3CCCC[C@@H]3C)nnc2-c2ccccc2OC)cc1 9669794 ZSASFJUBVOHTJP-AVRDEDQJSA-N 480.634 5.129 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)ccc1OCc1c(Cl)cccc1Cl 9763637 JUFSFARTWADEGO-RGVLZGJSSA-N 472.299 6.065 0 40 JKAB COc1cc2nc(SCc3ccc(C(C)(C)C)cc3)n3nc(-c4ccccc4)nc3c2cc1OC 9838579 GPMNYHAHDZFJDG-UHFFFAOYSA-N 484.625 6.552 0 40 JKAB O=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1cc(Br)ccc1Cl 10035165 FFPMYHIVUVPVAR-UHFFFAOYSA-N 484.547 5.270 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)COc4ccc(OC)cc4)cc3)nc2c1 10119807 XGHHBCDBRSARDY-UHFFFAOYSA-N 481.346 5.846 0 40 JKAB CC(C)n1ncc2c(C(=O)Nc3ccccc3I)cc(-c3ccco3)nc21 10508346 JETOHBDTCOGHQG-UHFFFAOYSA-N 472.286 5.129 0 40 JKAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CCCC(=O)OCCCc2ccccc2)cc1 12137269 KQTDQZMJCYPWGU-UHFFFAOYSA-N 488.584 5.622 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(C)n2-c2ccc(C)cc2)cs1)c1ccccc1F 12533094 KIVOAEOGEXQDQX-UHFFFAOYSA-N 453.568 5.457 0 40 JKAB O=C(N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1ccc(Br)o1 12541013 UORSBUKGTRCILG-KRWDZBQOSA-N 464.241 5.457 0 40 JKAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cccc(Cl)c1Cl 12560751 FFAZORWCEJPGIV-UHFFFAOYSA-N 493.368 5.208 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1 12560898 FYWBJPSOPJNAMY-UHFFFAOYSA-N 491.657 5.627 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCc3cccc4ccccc34)[C@H]2c2cccs2)cc1 12633346 FRXGUBNNYWLGJP-IGKIAQTJSA-N 455.579 6.437 0 40 JKAB O=C(Nc1ccc2nc(Cc3ccccc3)n(Cc3cccc(Cl)c3)c(=O)c2c1)c1ccccc1 12834071 QGSFOIPIIJMOAH-UHFFFAOYSA-N 479.967 5.941 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4c(Cl)cccc4Cl)cc3N2)cc1 12850734 BXACOZOCTMIUEI-NVXWUHKLSA-N 469.294 6.411 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 13002916 JBQRRYFLHAHCPS-UHFFFAOYSA-N 467.374 5.033 0 40 JKAB Cc1ccc(NC(=O)CN(C)Cn2nc(-c3cccc(C)c3)n(-c3ccc(C)cc3)c2=S)cc1 13069189 XKPZPKXYNBVWQK-UHFFFAOYSA-N 471.630 5.524 0 40 JKAB O=C(N[C@@H]1CCSc2ccccc21)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 13108928 FDHPWXHVWSWSFG-HXUWFJFHSA-N 480.515 5.920 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2cnc(-c3ccccc3)s2)cc1 13129375 ICIHZRLQOHFDAT-UHFFFAOYSA-N 478.595 5.382 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13499640 DKIMAOSSPUGSFN-VWLOTQADSA-N 476.669 5.923 0 40 JKAB O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nc(-c2cccc3ccccc23)cs1 13561477 ICIKIDDBXIYFGQ-UHFFFAOYSA-N 450.519 6.581 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 13585136 PNHKRAGLTYWJSC-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1 13631071 NAQRCIBZVCUACT-MRXNPFEDSA-N 457.357 5.971 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)cc2)cc1 13669426 OPOBRRNZBZBINC-LJQANCHMSA-N 480.630 5.309 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)c(C)c1 13844261 SAXHECLBXMQATI-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB Cc1ccnc(O[C@H](C(=O)O)[C@@](SCc2ccccc2)(c2ccccc2)c2ccc(F)cc2)n1 13943614 XEIWZNDIXNFDDV-SHQCIBLASA-N 474.557 5.633 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1 14270285 DCFNLLUDXKMGAW-UHFFFAOYSA-N 461.543 5.343 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc(Br)cc4)ccc3O)nc2c1 14275144 ZMNWFHIMTCBKJU-UHFFFAOYSA-N 496.386 5.707 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c1 14275868 KCRWETJAWJNUPP-UHFFFAOYSA-N 477.565 5.174 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(Br)cc1Cl 14276020 GFJRPLXZWCHUDD-UHFFFAOYSA-N 492.620 5.309 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccccc1-c1nc2ccccc2s1 14277525 BPWFAUVMTSWWKD-ZRDIBKRKSA-N 491.399 8.182 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2cc(C)n(C3CC3)c2C)cc1 15019410 GFAWTAAIOVPILR-UHFFFAOYSA-N 472.614 5.595 0 40 JKAB CC[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC)c(I)c2)N3)C1 15945443 KFFKAGRGWWJOLS-BTDLBPIBSA-N 468.360 5.305 0 40 JKAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Br)cc32)c(C)c1 15947128 OTSQWLVQZQJSJE-RUZDIDTESA-N 498.804 5.727 0 40 JKAB CC(C)(C)C(=O)[C@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16000217 FVNNIZBJYDGJKY-DOIPELPJSA-N 469.368 5.124 0 40 JKAB COc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1Br 16226643 MCKWIRFJGNLZHB-UHFFFAOYSA-N 451.114 5.733 0 40 JKAB COc1ccc(CCNCc2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)cc1OC 16227430 BPHUDPGASGEKGC-UHFFFAOYSA-N 476.400 5.931 0 40 JKAB Cc1cc(C)c(NC(=O)NC[C@H]2C[C@H](CNC(=O)Nc3c(C)cc(C)cc3C)C2(C)C)c(C)c1 16267264 XMYOLPMKSZORMT-DHIUTWEWSA-N 464.654 6.143 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N(Cc2ccccc2)[C@H](C)C2CC2)c1 16280149 DRNYZVZBFAQTRM-LJQANCHMSA-N 459.681 5.023 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 16292497 RRZXETZXXTZNPJ-NDEPHWFRSA-N 490.694 5.475 0 40 JKAB Cn1c2ccccc2c2cc(/C=C(/NC(=O)c3ccccc3)C(=O)NCc3ccccc3Cl)ccc21 16382493 XCWOBBKPFOAJJQ-NLRVBDNBSA-N 493.994 6.072 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)cc1OCC 16750293 WHNFWKDAZMONBE-SANMLTNESA-N 493.600 5.731 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)cc1 16750344 MYSYXWZMSNZXKU-MHZLTWQESA-N 483.564 5.732 0 40 JKAB COc1ccc(S(=O)(=O)N(CCc2c[nH]c3ccc(F)cc23)Cc2ccc(Cl)cc2)cc1 16957292 UQYBFXVKCIFXFX-UHFFFAOYSA-N 472.969 5.403 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccccc1F 17123294 JDTBPWBARODVSM-QHCPKHFHSA-N 459.908 5.685 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)C34C[C@H]5C[C@@H](C3)CC(c3ccccc3)(C5)C4)sc2c1 18130739 FGIUSKQHKGSVRA-PHBHNISSSA-N 466.628 5.177 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)COc2ccc(C3SCCS3)cc2)cc1 18238963 YGRNFNYVDRCTOC-UHFFFAOYSA-N 453.585 5.984 0 40 JKAB COc1ccc(-c2noc(CCCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 19816422 LSOVVBUNWCLTLV-UHFFFAOYSA-N 473.373 5.744 0 40 JKAB CCCCc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004799 LIUCDSMLFSWVRP-SANMLTNESA-N 478.658 5.483 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccc(-c2ccc(Cl)cc2)o1 20152447 JENXBGPBPGGZDD-UHFFFAOYSA-N 487.364 6.133 0 40 JKAB NC(=S)Nc1c(Br)cc2oc(-c3ccccc3Cl)nc2c1Br 20154552 ZQYDOUVFFGWSET-UHFFFAOYSA-N 461.566 5.329 0 40 JKAB O=C(Nc1ccc(Br)cc1)Nc1ccccc1C(=O)Nc1ccc(Br)cc1 20246662 ABAXALLBOYOFKZ-UHFFFAOYSA-N 489.167 6.108 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)sc2c1 20411818 WULHATULHDJGEG-FMIVXFBMSA-N 466.946 6.427 0 40 JKAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1 20468032 BNKXIYMMDDGFFO-LICLKQGHSA-N 486.597 5.380 0 40 JKAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 20489282 CTLBLUCISFLNAD-RUZDIDTESA-N 460.574 6.041 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 20561956 FYYFWUMIWNXNFH-INIZCTEOSA-N 484.046 5.330 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(O)c(OC)c2)cc1 20970224 BIZMYHZASSIXMU-RUZDIDTESA-N 454.530 5.241 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccc(F)cc2)[C@H]3c2ccc(OCC)cc2)cc1 21487054 MLKPANUBHKBZBM-LLAXRNSASA-N 498.598 7.060 0 40 JKAB O=C(Nc1cccc(Br)c1)c1cccnc1Nc1ccc(OC(F)(F)F)cc1 22072638 BXKNJDGOTZXGMI-UHFFFAOYSA-N 452.230 5.739 0 40 JKAB CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255424 PBUZPKWDSZDASC-UHFFFAOYSA-N 461.949 5.940 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)c(C(F)(F)F)c1 22273680 RZRGIPLXMJQMEC-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 24104106 VQBZFWMJKYVUTR-UHFFFAOYSA-N 499.571 5.181 0 40 JKAB Clc1ccc(-c2nnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c3ccccc23)cc1 25501195 DAEHVJIBYGAANK-UHFFFAOYSA-N 491.038 6.862 0 40 JKAB CCCCC1=N[C@@H]2Sc3c(SCCN4C(=O)c5ccccc5C4=O)ncnc3[C@@H]2C2=C1CCC2 26960035 NFXSGKZGTSQFEY-NZQKXSOJSA-N 490.654 5.506 0 40 JKAB O=C(Nc1c(-c2ccc(F)cc2)nc2c(Br)cc(Br)cn12)c1ccccc1 26964361 UUDJEWRKSYORQD-UHFFFAOYSA-N 489.142 5.918 0 40 JKAB O=C1CN(C(=O)Cc2cccc3ccccc23)[C@H](c2ccc(F)cc2)c2ccc(Cl)cc2N1 28048056 CFEOWJLVIQEINZ-HHHXNRCGSA-N 458.920 5.745 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)C(=O)NCc1ccco1 28678284 CYTXDYBXXHCUSQ-CYBMUJFWSA-N 474.373 5.026 0 40 JKAB O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCC(c2nnc3ccccn23)CC1 28735702 KLUZDNZFJCSYEQ-UHFFFAOYSA-N 450.464 5.435 0 40 JKAB COc1ccc([C@@H](NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)C2CC2)cc1 31258268 XULFIYODUWFSDO-VWLOTQADSA-N 485.609 5.191 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 32112086 YZSISEQJLSRNSC-QGZVFWFLSA-N 470.956 7.731 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)c1C 32124926 JFJFOZTYOZNIBV-UHFFFAOYSA-N 481.346 5.114 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(-c3cccc(Cl)c3Cl)o1)CCC2 32639101 CJXWNSFYNXONOU-BUHFOSPRSA-N 450.321 7.377 0 40 JKAB CCOC(=O)[C@H]1c2cnc(Nc3ccc(C)c(Cl)c3)n2C(=O)N[C@H]1c1ccc(C(C)(C)C)cc1 32936470 ANXJJVVYMFCOSC-VXKWHMMOSA-N 480.996 5.845 0 40 JKAB CSc1ccc(-c2noc(CSc3ccc(-c4cccc(Br)c4)nn3)n2)cc1 33021949 SJXQVKAQAUEWHG-UHFFFAOYSA-N 471.405 5.970 0 40 JKAB Cc1ccccc1CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CCCC2)cc1 33058651 YJWOEKXICOCWEV-UHFFFAOYSA-N 483.637 5.718 0 40 JKAB CSc1cccc(NC(=O)Nc2ccc(OCc3cc(=O)n4cc(Cl)ccc4n3)cc2)c1 33068303 BWDOWHXKLVDRJI-UHFFFAOYSA-N 466.950 5.293 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325653 MCWPPVFURLTGBP-JOCHJYFZSA-N 487.581 5.263 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 33385962 XNWBWOUSSPMZIB-JMKAEZPISA-N 471.340 6.381 0 40 JKAB O=C1N=C(O)[C@]2(Cc3ccccc3N3CC[C@@H](c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 33429059 NLMAFLBVOBFTMF-ZQSLEGLSSA-N 451.526 5.105 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3C(C)C)n2C)cc1 34782527 HFLZEFWITABDOP-UHFFFAOYSA-N 489.439 5.319 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4cc(C)n(Cc5ccccc5F)n4)c23)cc1 36619183 JLUYOGHPWREDKH-UHFFFAOYSA-N 497.530 5.720 0 40 JKAB CCCOc1c(Cl)cc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc1OC 37133239 KPCBQEWAZJMYEB-UHFFFAOYSA-N 480.995 5.252 0 40 JKAB O=C1/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)NC(=S)N1C1CCCCC1 39556213 WDHKJQMPWIGORL-XKZIYDEJSA-N 484.452 6.387 0 40 JKAB COc1ccc(Cl)cc1CC(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F 40134414 IGZJNWJVLBJJKP-UHFFFAOYSA-N 480.845 5.940 0 40 JKAB CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccc(C(C)C)cc1 45890937 PPFYBSSRUWWXBB-UHFFFAOYSA-N 454.206 6.040 0 40 JKAB Cc1oc2cc(OCCN3CCN(c4ccccc4F)CC3)ccc2c(=O)c1-c1ccccc1 54307074 PZQMDYXDOCLLNL-UHFFFAOYSA-N 458.533 5.109 0 40 JKAB biogenic O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 57315875 QNWVBKHVYFQRPF-NTCAYCPXSA-N 483.524 6.420 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2ccsc2c1=O 57487648 XSWWLWLVLWJKIA-UHFFFAOYSA-N 465.600 5.112 0 40 JKAB Cc1c(Cl)cccc1-c1ccc(/C=c2/sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)o1 59596849 BLBGPZQTYGXURV-KOEQRZSOSA-N 495.003 6.860 0 40 JKAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3cccc(F)c3)c(=O)c12 67260343 BLJKZHAGIGWBNQ-UHFFFAOYSA-N 452.898 5.324 0 40 JKAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@]23C)O1 70691819 VGALEQRDKRZJFD-NLOYTGQUSA-N 476.742 5.712 0 40 JKAB biogenic O=C(O)CC(CCC(C(=O)O)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1 71789354 GKHZDYNKQGOMSF-UHFFFAOYSA-N 488.583 7.330 0 40 JKAB CCCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 72214747 ZGQZUFYMWMJARV-NRFANRHFSA-N 459.612 5.067 0 40 JKAB CC(C)(C)c1noc(CCCC(=O)N(c2ccccc2)C2CCN(Cc3ccccc3)CC2)n1 72271954 CCRHSDBTQVWMSO-UHFFFAOYSA-N 460.622 5.388 0 40 JKAB CCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 82150151 FPBODWXATDKICU-NAVCKDPZSA-N 484.809 9.520 0 40 JKAB COC(=O)C[C@H](c1ccc(OC)c2ccccc12)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114377 WGHBXSYBQRMGOI-OAQYLSRUSA-N 496.515 5.728 0 40 JKAB biogenic COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@H]4c2ccc(SC)cc2)cc1 96114477 ORGDMCQNBFUXSI-IBGZPJMESA-N 474.534 5.640 0 40 JKAB biogenic CCOc1cc(C(=O)N2CCC[C@H]2c2nc(-c3ccc(C)cc3)no2)cc(OCC)c1OCC 98212192 VQZVJLCURKAFSG-FQEVSTJZSA-N 465.550 5.218 0 40 JKAB CC1=NN(c2ccc(F)cc2)C(=O)[C@H]1[C@@H](c1ccccc1)c1c(C)nn(-c2ccc(F)cc2)c1O 101622816 HKVIDXJVCNBHQS-ILBGXUMGSA-N 472.495 5.335 0 40 JKAB O=C1/C(=C\NC[C@@H](c2ccco2)N2CCCCCC2)c2ccccc2C(=O)N1c1ccccc1 102752199 FHEUVLJUAKDWOG-ZNDLMVGJSA-N 455.558 5.014 0 40 JKAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccc(C)cc1 113944711 XPFGYICCMOIWQR-GCJKJVERSA-N 483.461 5.111 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)C1=O 205709040 OYAWZXKUMSUUAT-VCHYOVAHSA-N 496.368 5.180 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 222561785 NXVCJJXOPBTWKA-UTKZUKDTSA-N 465.421 5.137 0 40 JKAB Cc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)COc2ccccc2Cl)cc1 222802060 BLVFJPFQWODZAB-IBGZPJMESA-N 485.411 5.414 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)NCc1cccc2ccccc12)S(=O)(=O)c1ccccc1 222832782 HONYTKBIEBHKLO-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 222850207 GAVTVUCSNPZFRR-PMACEKPBSA-N 460.372 5.624 0 40 JKAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C)cc2Br)o1 222895690 PJIYXIRRAWYQEN-LEWJYISDSA-N 456.409 5.795 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 222985095 IZECWLXGLPQREB-AWEZNQCLSA-N 471.812 5.358 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 223220290 YCBSYRWCBZTCIP-QHCPKHFHSA-N 475.098 6.243 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 223463386 LWWDQFMQYZHARV-ABYGYWHVSA-N 470.657 5.709 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223715496 IWXYJAAMNGKVMW-QHCPKHFHSA-N 475.098 5.977 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223715539 IWXYJAAMNGKVMW-HSZRJFAPSA-N 475.098 5.977 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(-c3ccccc3)s2)c2ccccc2Cl)cc1 223782699 MGRFSEPNWIORTO-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1 223839741 OXNLLTBWDLCIMZ-IBGZPJMESA-N 481.058 5.267 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 223840015 VGQKUTGLZPIYFL-QHCPKHFHSA-N 479.448 5.713 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1c1ccc(N2CCOCC2)cc1 223942134 HPASSZGQJYJCBW-RRPNLBNLSA-N 487.673 5.402 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224021464 ATFRHFXMAMOBBX-RUZDIDTESA-N 483.439 5.702 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(Cl)cc1 224023650 BWGSBCURMJMHKF-SANMLTNESA-N 495.088 5.907 0 40 JKAB Cc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224213668 URZSWRHJYKQXQE-MUUNZHRXSA-N 486.656 5.709 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc(C)c1C)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224224128 DDGDGXFJXCCARS-MHZLTWQESA-N 486.656 5.545 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccccc1C(C)C 224235155 JNPGMAYAIFVZLJ-UHFFFAOYSA-N 483.633 7.801 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 224243854 OMMIJBJBKJHTGI-DEOSSOPVSA-N 473.082 5.997 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)c1 224276784 XPXWRZJRNOFMCA-CLJLJLNGSA-N 454.599 5.675 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224285282 FYOYEARQVAXHAA-HSZRJFAPSA-N 493.500 6.093 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 224333122 HLZLUAAMXXKILV-RRPNLBNLSA-N 458.675 6.745 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224376876 ZRNRELHDNDLXTQ-KAYWLYCHSA-N 468.626 6.181 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)c2ccccc2O1 224575839 HBMBKLOIHMVTGB-JOCHJYFZSA-N 472.651 5.048 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 224594706 OIXGPRUNAIXEBS-PKTZIBPZSA-N 469.595 5.365 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1CSc1ccc(Cl)cc1 224672687 NTVURVOKHYHQEV-UHFFFAOYSA-N 476.823 7.046 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1CSc1ccc(Cl)cc1 224673887 BGJLOUMLSNHVSF-UHFFFAOYSA-N 466.817 7.590 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224816666 XFJGJUNVLUNUOU-LJAQVGFWSA-N 468.641 5.545 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 224876125 GZRMZDFNKLOMQX-HXUWFJFHSA-N 469.384 5.091 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1 224899761 NBGZMTKANCPJKG-UHFFFAOYSA-N 477.630 5.244 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 224967050 BBTNFZDYDOFYGW-GOSISDBHSA-N 465.421 5.404 0 40 JKAB O=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1cccc(I)c1 224968831 ZGWKCTDYDFVWCA-UHFFFAOYSA-N 487.775 5.341 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 225218632 YHWLNCNCSYJYSN-QHCPKHFHSA-N 477.432 5.629 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1 225291065 RSUKEASFEDEZJI-NDEPHWFRSA-N 456.630 5.484 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 225332447 BGRDABUTFINWBH-OAQYLSRUSA-N 451.394 5.014 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 225370505 BHQFLILJTHXOEJ-GDLZYMKVSA-N 470.657 5.711 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)s1 225509633 NYWWDCOHLDJBNM-UHFFFAOYSA-N 483.040 5.055 0 40 JKAB CCOC(=O)c1cc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)ccc1Cl 225534968 PANREZHITSDXCK-UHFFFAOYSA-N 472.969 5.721 0 40 JKAB COc1cc(CNC(=S)Nc2ccc(CSc3ccccc3)cc2)cc(OC)c1OC 225573158 QKIULNPPDBHWFT-UHFFFAOYSA-N 454.617 5.491 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225605551 KLBXHOQFAODSDB-CYFREDJKSA-N 467.009 5.594 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225649403 YEHSTXXXGFLDAR-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 225667864 MRIBRHUCTMQJJF-IIBYNOLFSA-N 451.394 5.094 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)c2ccccc2O1 225849944 DKKXQKJCQKMONS-XMMPIXPASA-N 478.614 5.608 0 40 JKAB Fc1ccc(CCCNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCCCCC3)n2)cc1 225969112 DRTDGZBQFAYZCJ-UHFFFAOYSA-N 484.689 5.296 0 40 JKAB CC(=O)N1CCCCC[C@@H]2[C@@H]1C[C@@H](Cc1ccccc1)N2C(=O)c1ccc(NCc2cccnc2)cc1 257268701 MMVFFIBWIFOZAM-OCBJUFRSSA-N 496.655 5.311 0 40 JKAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)c3ccccc3Cn3ccnc3C)C2)n1 257271840 MZZGPNQGOHSDOI-QHCPKHFHSA-N 466.585 5.330 0 40 JKAB CC(=O)NCCCCCC(=O)N1CC[C@H]2[C@@H](C1)C[C@@](C)(Cc1cccc(C)c1)N2c1ccc(F)cc1 257301246 RXQPFTLOXVFOTF-JEBMXCGPSA-N 493.667 5.259 0 40 JKAB O=C(N1CCC[C@@H](Cc2ccnc3ccccc23)CC1)C1(Cc2ccccc2F)CCOCC1 257309702 UCBDQLYTTJTLTG-JOCHJYFZSA-N 460.593 5.585 0 40 JKAB COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)c3cccnc3Oc3ccc(C)nc3)n2)c1 257340192 ZEZGGVHMGXOYEX-DEOSSOPVSA-N 467.529 5.020 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccccc3Sc3ccc(Cl)cc3)N21 260786338 WIIIESKIPIYIID-VSDWSMLSSA-N 452.048 6.866 0 40 JKAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc2ccccc12 408561089 GNKDYSYZTRGEPH-UHFFFAOYSA-N 452.583 5.926 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1 408577140 IGNUGEWYMPAZFC-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(Oc2ccccc2)cc1 408623237 DXBYVYNCONFDHX-UHFFFAOYSA-N 470.550 5.602 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2c(Cl)cccc2Cl)C1 408700339 DIOLRZKHZFQULT-INIZCTEOSA-N 485.433 5.165 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704956 WEAWLGFGCXLQFO-DEOSSOPVSA-N 471.409 5.698 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)S1 408810764 PZDHMTZCEVSVFD-UHFFFAOYSA-N 468.602 6.078 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccc(Cl)cc1 408910784 KVXTWDRGJYIZQA-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB CCOC(=O)N[C@@H](CC(=O)Nc1ccc(I)cc1C(C)C)c1ccccc1 408981984 XACBIGLEJUHRIV-IBGZPJMESA-N 480.346 5.231 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2cccc3ccccc23)o1 409005993 IAETYCCJDRGQRK-CYBMUJFWSA-N 474.369 6.400 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1 409061996 LGHHEVDNGJQMIT-UHFFFAOYSA-N 497.831 5.154 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1c(C)cc(C)cc1C)S(=O)(=O)c1ccc(Cl)cc1 409174923 VTPUNHFXBDYFGM-UHFFFAOYSA-N 487.021 5.498 0 40 JKAB O=C(CSc1ccc(Br)cc1)Nc1nc(-c2ccc(Br)cc2)cs1 409177069 CCHSPSXUGWEXHG-UHFFFAOYSA-N 484.238 6.066 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O)c1ccc(Br)cc1 409224925 NTQPVKGHVSXMQL-HYARGMPZSA-N 494.366 6.161 0 40 JKAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409255976 MXKMDJCONSTFPR-DQFUCLPLSA-N 493.651 6.765 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O 409357952 KUAKSCCRJVGQPA-OMCISZLKSA-N 455.750 5.630 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)c1 409359174 NJCVWKZUJAGMEQ-UHFFFAOYSA-N 471.380 5.338 0 40 JKAB CCC(=O)Nc1ccc(-c2nc3cc(-c4nc5ccc(NC(=O)CC)cc5[nH]4)ccc3[nH]2)cc1 575443633 FFHXDZKCJMUZLY-UHFFFAOYSA-N 452.518 5.470 0 40 JKAB Cc1ccccc1CCNc1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643574417 WFSIJOLMMAZBCP-UHFFFAOYSA-N 456.634 5.745 0 40 JKAB Cc1ccc(C(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@@H]2Cc2ccccc2)cc1 643583404 SMAGPLCFUVSSTF-MHZLTWQESA-N 484.640 5.774 0 40 JKAB CCCN1CCCCCCCN(C(=O)CC(C)C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583648 ZLWQTDZZGXCYCV-RSXGOPAZSA-N 456.671 6.068 0 40 JKAB CCOc1ccccc1NC(=O)c1sc(NC(=O)c2ccc(Cl)cc2)c(C(=O)OC)c1C 871534 OQFAWPRGIHINTO-UHFFFAOYSA-N 472.950 5.400 0 40 JKAB C[C@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccccc5C(F)(F)F)nnc4c23)C1 929542 DDNSYRCHNONABQ-NSHDSACASA-N 477.537 5.213 0 40 JKAB O=C(c1ccc(Br)cc1)N(C[C@H]1CCCO1)c1nc(-c2ccc(F)cc2)cs1 932845 FQGPUVFTAJHXOF-GOSISDBHSA-N 461.356 5.538 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1ccc(C)cc1 1224350 YNSVOVCAUQLHLJ-UHFFFAOYSA-N 456.571 5.235 0 40 JKAB COc1ccccc1C(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccco2)c2ccccc21 1252752 REHKIPFTQBZIHN-NBGIEHNGSA-N 466.537 6.115 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](C(C)C)N1C(SCc1c(F)cccc1Cl)=N2 1399083 RLICHUYYXUDLCG-IBGZPJMESA-N 461.946 5.044 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3ccc(Cl)cc3Cl)cc12 1770802 ZCNUVGINNITCAL-UHFFFAOYSA-N 471.336 7.171 0 40 JKAB biogenic CCCCc1ccc(NC(=O)c2c(C(=O)Nc3cccc(C)c3C)sc3nc(C)cc(=O)n23)cc1 1907033 IKQDCJXHXZSVPZ-UHFFFAOYSA-N 488.613 5.528 0 40 JKAB CC[C@@H](C)OC(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 1915074 CNSDCNSJHFKPRT-ZIAGYGMSSA-N 494.462 5.605 0 40 JKAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1c(C(C)C)cccc1C(C)C)N1C(=O)c2ccccc2C1=O 1917104 IJZLYQPEBDLFGS-QHCPKHFHSA-N 478.589 5.126 0 40 JKAB O=C(Nc1nc(-c2ccccc2)cs1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 2086345 YIHIORLVSZZFIQ-UHFFFAOYSA-N 476.388 7.584 0 40 JKAB Cc1c(CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 2115719 OFUVVQPMUPIKHX-OAQYLSRUSA-N 495.959 5.153 0 40 JKAB biogenic COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2ccc(F)cc2)cc1 2248993 LYTUEZCXSMSJFD-DNQXCXABSA-N 472.545 5.329 0 40 JKAB Clc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1ccc(Br)cc1)N1NC=NC1=N2 2256901 SKOUDPROGOLVIT-XZOQPEGZSA-N 491.776 5.907 0 40 JKAB Brc1ccc(-c2nc(N3CCC(Cc4ccccc4)CC3)c3ccccc3n2)cc1 2266428 SJPRWEHOTLKJES-UHFFFAOYSA-N 458.403 6.518 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12 2305556 MREBFPGXIMVPTJ-UHFFFAOYSA-N 458.443 6.334 0 40 JKAB Cc1cccc(-c2nc3s/c(=C\c4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n3n2)c1 2337163 OWPFQHOBTYFQLZ-ODLFYWEKSA-N 454.338 5.241 0 40 JKAB CCc1ccc(Nc2nnc(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)s2)cc1 2627865 WVYFZOTVUOPQJV-UHFFFAOYSA-N 452.605 5.879 0 40 JKAB O=S(=O)(c1cccc(-c2nnc(SC(c3ccccc3)c3ccccc3)o2)c1)N1CCCCC1 2635429 JJTXAZVUUJBJPW-UHFFFAOYSA-N 491.638 5.793 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 2664367 OVCBVGVCQBWLDD-DLBZAZTESA-N 455.603 5.273 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)c(C)c1 3094943 SIYLGQWOQSAGFC-QQNJPBSNSA-N 458.355 5.207 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCCc2ccccc21 3279291 XUIWGUHQGQKLQD-UHFFFAOYSA-N 452.649 5.507 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)c3c(-c4ccccc4)n(C)c4ccccc34)n2C)cc1 3286456 LTMIWJVVFNVMDL-UHFFFAOYSA-N 452.583 5.924 0 40 JKAB Fc1cc(Br)ccc1CSc1nnc(COc2ccccc2)n1Cc1ccco1 3295749 UZGIFSSZWVKKAL-UHFFFAOYSA-N 474.355 5.692 0 40 JKAB CCOc1ncccc1C(=O)O[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 3349124 XZDWVMWHYRKZNY-IBGZPJMESA-N 478.854 5.689 0 40 JKAB C[C@@H](OC(=O)c1oc2ccccc2c1CSC1CCCCC1)C(=O)N1CCCc2ccccc21 3376178 DDEAVPAEIANBEW-LJQANCHMSA-N 477.626 6.523 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)C(=O)c3ccc(F)c(F)c3)nnc2-c2cccnc2)cc1 3380665 SIPAZRZMFAKWCC-OAHLLOKOSA-N 466.513 5.370 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1cc(C)ccc1OC 3443404 LFXITGOJNQJQKF-UHFFFAOYSA-N 460.555 5.206 0 40 JKAB Nc1nc2n(n1)[C@@H](c1ccc(OCc3ccccc3)cc1)C[C@H](c1ccc(Br)cc1)N2 3642487 PSQROQYUTWPKOZ-FGZHOGPDSA-N 476.378 5.348 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1F 3662977 IYCUZAHOQNPGIQ-STZFKDTASA-N 454.567 5.194 0 40 JKAB CCN(CC)CCCN(C(=O)c1ccc(OC)cc1)c1nc(-c2cc(OC)ccc2OC)cs1 6511264 APXSHWMPEKRVKV-UHFFFAOYSA-N 483.634 5.215 0 40 JKAB O[C@H]1CCCC[C@H]1N(Cc1ccccc1)C[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 8397057 OVNOSJCTSBMTDI-OFEZKSIWSA-N 497.466 6.268 0 40 JKAB CC1CCN(C[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)CC1 8431993 JIVBIKKIIBGUOP-MUUNZHRXSA-N 474.648 7.221 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNCc1ccco1 8432033 NICAUZDOJWLLJD-VWLOTQADSA-N 450.582 6.336 0 40 JKAB CCC[C@@H](CNC(=O)CN1C(=O)N[C@](CCC)(c2ccccc2)C1=O)c1ccc(Cl)cc1Cl 8726931 OEEGESNARASCBD-SSOJOUAXSA-N 490.431 5.241 0 40 JKAB COc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1 8754952 WHCKRWYJRUYHBU-IBGZPJMESA-N 475.976 5.688 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(OC(F)F)cc2)N2CCCCC2)c1C 8763384 IXHRETCMVWOYOX-NRFANRHFSA-N 460.546 6.387 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3s2)cc1 8830478 BXXCHCNAWZTQBS-IBGZPJMESA-N 465.625 5.836 0 40 JKAB aggregator CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cc1Cl 8831750 AOZNACWIRUOYJD-UHFFFAOYSA-N 466.434 5.755 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1OC 8846045 GISPMBNXDKYZAS-RUZDIDTESA-N 470.525 5.121 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)C[C@H]2CCCO2)cc(C)c1Cl 8869929 NFRZHLTUFNZLLP-GOSISDBHSA-N 456.797 5.850 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 8899647 DXXWSIQIXBZSIR-UHFFFAOYSA-N 478.976 7.076 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@H]2C)c1C 8987333 LWCJIKDVPUCCDF-VGSWGCGISA-N 467.639 5.131 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CSc2nnc(-c3ccccc3F)o2)cs1 8988508 VEJMAVDUOABPJF-UHFFFAOYSA-N 456.524 5.318 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(Cl)c4)ccc3O)nc2c1 9064914 ISMHSCBXTNMUEE-UHFFFAOYSA-N 451.935 5.543 0 40 JKAB Cc1cc(O)c(-c2[nH]nc3c2[C@@H](c2ccc(C(C)C)cc2)N(Cc2cccnc2)C3=O)cc1Cl 9124347 IASRORZCQQNLGF-AREMUKBSSA-N 472.976 6.008 0 40 JKAB O=C([C@H](Sc1ccccc1)c1ccccc1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 9171089 MUAHQHWTCTUJGU-XMMPIXPASA-N 476.001 6.415 0 40 JKAB Cc1cc2oc(C(=O)Nc3nnc(SCc4ccccc4F)s3)cc(=O)c2cc1Cl 9332656 DVHOYCJJINJYPO-UHFFFAOYSA-N 461.927 5.290 0 40 JKAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9337293 JKVPUYSSYWFZMQ-UHFFFAOYSA-N 471.609 5.185 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)N(C)CCc4ccccn4)c(C)c3cc2c1-c1ccccc1 9344582 GDSUZHJIVARJFO-UHFFFAOYSA-N 480.564 5.852 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(ccc5ccccc54)s3)cc2)C1 9367913 XNQZNTNDQURAAB-IRXDYDNUSA-N 479.627 5.368 0 40 JKAB O=C(/C=C/c1ccco1)Nc1ccc(-c2nc3ccc(NC(=O)/C=C/c4ccco4)cc3[nH]2)cc1 9374577 UVFVGMMQAMBWJB-IFQMDVHZSA-N 464.481 5.720 0 40 JKAB CCOc1cc(C(=O)N2CCN=C2SCc2cc(C)ccc2C)cc(OCC)c1OCC 9381079 QSKMEEBRHSZQLB-UHFFFAOYSA-N 456.608 5.245 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3cc4cc(OC)ccc4nc3Cl)C2)cc1 9411869 DFMFYJVDSQFADL-RUZDIDTESA-N 471.944 5.897 0 40 JKAB Cc1csc(SCc2c(C(=O)NCC(=O)Nc3ccc(F)c(F)c3)oc3ccccc23)n1 9460378 VRFAWBCPFFZCQF-UHFFFAOYSA-N 473.526 5.137 0 40 JKAB COc1ccc(-n2c(=O)c3ccccc3n3c(S[C@H](C)C(=O)c4cccc(Cl)c4)nnc23)cc1 9496003 LFNSSTDJXMLWIO-OAHLLOKOSA-N 490.972 5.059 0 40 JKAB CCn1c(S[C@@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)nnc1-c1ccccc1OC 9508997 KKIUTFBHIYETOP-KBPBESRZSA-N 481.647 5.250 0 40 JKAB CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCC(C)CC3)nn2)c1 9529534 DEPMUTSATLMSPS-UHFFFAOYSA-N 494.661 5.703 0 40 JKAB CCn1c(SCC(=O)N(Cc2cccs2)c2ccc(OC)cc2)nnc1-c1cccs1 9536949 NCTOFIKTMRQOSV-UHFFFAOYSA-N 470.645 5.422 0 40 JKAB COc1ccc(C)cc1N(C(=O)CCS(=O)(=O)c1ccc(F)cc1)c1nc2ccccc2s1 9579078 MLDWORDYRYENKE-UHFFFAOYSA-N 484.574 5.281 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccc(Cl)cc1Cl)Nc1ccccc1 9599268 FSFJDSORKPDVPT-UHFFFAOYSA-N 460.430 6.617 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)c2ccc(Br)s2)n1-c1ccccc1 9638865 AKXRFLHCNCSFIC-UHFFFAOYSA-N 460.378 5.635 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3cccs3)o2)cc1 9662053 GOICNOKGKCAAFC-HXUWFJFHSA-N 476.583 5.277 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccc(F)cc1Cl 9668116 LMECPJSLENNQEE-UHFFFAOYSA-N 452.894 5.379 0 40 JKAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2csc(-c3cccc(Oc4ccccc4)c3)n2)c1 9671977 TYZHUCSQQBANBY-UHFFFAOYSA-N 499.013 5.841 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)nnc2-c2ccccc2)cc1 9672658 SXPAZOBQCVTRBV-IBGZPJMESA-N 483.597 5.099 0 40 JKAB CCC(=O)N(c1nnc(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)s1)C1CC1 9765187 JRAAVAFTIZASSW-IBGZPJMESA-N 496.683 5.416 0 40 JKAB C[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)n1-c1ccc(F)cc1)N(C)C 9790705 OJWVIMSNCTUTNS-RBUKOAKNSA-N 489.620 5.815 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1 10112024 AOFPKWJOQPBROP-LJQANCHMSA-N 450.604 5.584 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128787 UQMNXYHNEXJJKA-QHCPKHFHSA-N 471.022 5.300 0 40 JKAB CCn1c(SCC(=O)N(CCOC)Cc2cccs2)nnc1-c1ccc(C(C)(C)C)cc1 10408583 VNOYSXKOSOOSKK-UHFFFAOYSA-N 472.680 5.091 0 40 JKAB C[C@H](c1nnc(SCc2csc(COc3ccc(F)cc3)n2)n1-c1ccc(F)cc1)N(C)C 12516856 ULMVGZOTGAFYPI-OAHLLOKOSA-N 487.601 5.496 0 40 JKAB O=C(NC1CCN(C(=O)c2ccccc2)CC1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 12601354 IHIVMKHZXZPEIJ-UHFFFAOYSA-N 483.037 5.144 0 40 JKAB Cc1cccc(Nc2nnc(SCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)s2)c1 12610247 NXWVXZIGMZBOKE-UHFFFAOYSA-N 463.613 5.847 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 12656400 VTLULZSVBIUCIS-UZKOGDIHSA-N 453.608 5.683 0 40 JKAB CC(=O)N(c1nc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cs1)c1ccccc1F 12758936 VQLHENKXCCVMCR-GXDHUFHOSA-N 466.925 5.274 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccccc1Br)CC2 12987326 GGIIEMSBYDFNGQ-HSZRJFAPSA-N 487.419 5.114 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(F)cc1)n2-c1ccccc1OC 13097550 OMVQYPSPNFHBQT-UHFFFAOYSA-N 499.633 5.496 0 40 JKAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)Oc3cccc(C)c3)c2)cc1 13098824 XUJWOSGGVQBKLI-UHFFFAOYSA-N 487.577 5.618 0 40 JKAB COc1cccc(-c2nnc(S[C@H](C)C(=O)c3cccc(Cl)c3)n2Cc2ccco2)c1 13117996 QZROBSHXSPZHTJ-OAHLLOKOSA-N 453.951 5.612 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(N)c(S(=O)(=O)Nc3ccccc3Cl)c2)cc1 13132223 KSIGSUWCJCXOOL-UHFFFAOYSA-N 457.983 5.273 0 40 JKAB O=c1oc2ccccc2c(O)c1C(c1ccc(OC(F)F)cc1)c1c(O)c2ccccc2oc1=O 13305036 HPJJOJXXDOJVHQ-UHFFFAOYSA-N 478.403 5.092 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccnc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13499021 VGUWLBCZZWAKHA-SANMLTNESA-N 485.636 5.041 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500962 LEJQTQNKHVAQEW-AREMUKBSSA-N 498.656 5.476 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1 13522897 MPDCZOICQMJNEK-FQEVSTJZSA-N 494.657 5.142 0 40 JKAB Clc1ccc2nc(N3N=C(c4ccco4)C[C@H]3c3cccs3)nc(-c3ccccc3)c2c1 13618784 VXLSNTLQAOQALR-NRFANRHFSA-N 456.958 6.960 0 40 JKAB CCOc1ccc(CN2CCN(c3cc(C(C)(C)C)nc4c(-c5ccccc5)cnn34)CC2)cc1 13815239 PYVOCCRVRPRBCP-UHFFFAOYSA-N 469.633 5.415 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)[C@H](c3ccco3)C2)cc1 13930189 LGZWEPOGVDNPFP-SFHVURJKSA-N 479.911 6.125 0 40 JKAB COc1c(C(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc2ccccc2c1Br 14272516 HWKHPCQEVNGHMJ-UHFFFAOYSA-N 473.326 6.671 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)nc2c1 14277902 AZCDOTGLUYMDQI-UHFFFAOYSA-N 489.015 7.830 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)cc1OC 14278821 BSSPAHUXOIYAHS-UHFFFAOYSA-N 487.811 6.418 0 40 JKAB Cc1cccc(NC(=S)NC[C@@]2(C)C[C@@H](NC(=S)Nc3cccc(C)c3)CC(C)(C)C2)c1 14357192 GWONVAIGHDKJBD-NVQXNPDNSA-N 468.736 6.161 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1 14411681 FBDIESPTHUOSJF-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB COc1cc(CNc2ccccc2F)cc(Br)c1OCc1ccccc1Cl 16195796 WXITXXGBSVCKHU-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)ccc3Cl)oc2c1 16348507 JDFSKNATBDSDLM-UHFFFAOYSA-N 463.320 7.622 0 40 JKAB O=C(Nc1ccccc1)C1CCN(Cc2cc(F)cc3c2O[C@@H](c2ccsc2)OC3)CC1 16695049 RNANKFSXQFWZCZ-VWLOTQADSA-N 452.551 5.346 0 40 JKAB CCCOc1cccc(C(=O)Nc2ccc3nc(NC(=O)c4cccc(OCCC)c4)sc3c2)c1 17085806 MUWIDCXLAYPDMT-UHFFFAOYSA-N 489.597 6.379 0 40 JKAB O=C(NCCSCc1ccc(Br)s1)c1cn(-c2ccccc2)nc1-c1cccnc1 18161379 YYOIYESGQWRVOK-UHFFFAOYSA-N 499.459 5.422 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(SC)cc1 19820140 IHZMFACMOARGNC-ZEQRLZLVSA-N 471.582 5.074 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 19856793 CFQYGGZDCNFSRU-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB O[C@H](CN1CCN(CCc2ccccc2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 19908807 FXOUHSZKPXSEEX-HSZRJFAPSA-N 482.455 5.323 0 40 JKAB CSc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20010704 BJWWKCOMDQSQQZ-SFHVURJKSA-N 489.062 5.130 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 20044112 SQYBXARLCATJOS-VWLOTQADSA-N 485.436 6.040 0 40 JKAB O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(-c2ccc(Br)cc2)o1 20139837 WJAJNCDXRWDTMS-UHFFFAOYSA-N 472.722 6.367 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 20234322 KNIVFHPSNOOJNB-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3n2)cc1Cl 20610842 AWKAWRKPKGTMTK-UHFFFAOYSA-N 479.323 6.248 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)Cc2ccc(F)cc2)cc1 22535912 MPOBAVJPNRYEPM-QFIPXVFZSA-N 482.621 5.128 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 22706991 SWQPGBTVHDTRQF-UHFFFAOYSA-N 470.754 6.215 0 40 JKAB COc1cc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)ccc1N1C(=O)c2ccccc2C1=O 22707322 STUCGAGKMNRMBK-UHFFFAOYSA-N 471.296 5.064 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@H]1CCCO1)c1nc2ccc(F)cc2s1 22889797 KKNGDBPIQOQRRD-OAHLLOKOSA-N 471.941 5.878 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1[nH]c(C)c(C(=O)OC(C)C)c1C)CC2 24446508 ITQJBAWBPZAQHX-DEOSSOPVSA-N 482.602 5.063 0 40 JKAB COc1cc(C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2CC2)cc(OC)c1Br 30300895 HZNXIKCUKJFGTR-UHFFFAOYSA-N 458.274 5.290 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1Cl 30855351 JAHQAYPJKGSEGR-VWLOTQADSA-N 495.000 5.543 0 40 JKAB O=C(Nc1nnc([C@@H]2CCCO2)s1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 32502335 ZTKXRDKGXOXNFO-QFIPXVFZSA-N 479.565 5.919 0 40 JKAB O=C(COc1ccccc1)Nc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)sc2c1 33000588 PMEKRUMBHWLAQX-UHFFFAOYSA-N 467.547 5.184 0 40 JKAB O=C(c1cnc2ccc(Cl)cc2c1S(=O)(=O)c1ccc(Br)cc1)N1CCCCC1 33249342 YRYCYZFDDBCLPS-UHFFFAOYSA-N 493.810 5.110 0 40 JKAB COc1cc(C(=S)N2CCCCC2)cc(Br)c1OCc1cccc(Cl)c1 33737786 IISWFHVVRUXVIL-UHFFFAOYSA-N 454.817 5.852 0 40 JKAB CC(=O)c1cccc(Nc2nc(-c3sc(NC(=O)C[C@H]4CCCCO4)nc3C)cs2)c1 40556448 XXLZWIIGVFIIOR-QGZVFWFLSA-N 456.593 5.419 0 40 JKAB COc1ccc(CC[C@]2(C)NC(=O)N(Cc3csc(-c4ccc(C(F)(F)F)cc4)n3)C2=O)cc1 48310448 SQTORHQQODEITN-QHCPKHFHSA-N 489.519 5.281 0 40 JKAB COc1ccc(/C=C2\SC(=O)N=C2N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)cc1 54201173 RYICRLLKYBWYPP-TWBKXSQYSA-N 469.566 6.161 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2nnc(SCCCc3nc4ccccc4o3)n2Cc2ccco2)C1 58166599 CGFGPGNJVDZNPP-QZTJIDSGSA-N 451.596 5.268 0 40 JKAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)[C@@H](C)Oc3cccc(C(C)C)c3)n2)cc1 59299861 XUQSJBOXFAJNDV-IAGOWNOFSA-N 451.592 5.537 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2cccc(Cl)c2)cc1 59475278 RMYNSSMSRHOLPG-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB Cc1cccc(-c2noc(-c3sc4ncn(Cc5ccc(F)c(F)c5)c(=O)c4c3C)n2)c1 67260312 KHWFCWCKDPEQNN-UHFFFAOYSA-N 450.470 5.118 0 40 JKAB CCCC(=O)N1C[C@H](C)CC[C@]12O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 70691845 FIZHQYRFEXOULK-QREZTOLBSA-N 483.737 6.326 0 40 JKAB biogenic C[C@@]12C[C@@H](c3ccccc3O1)N(C(=O)c1ccccc1Br)C(=O)N2c1ccc(Cl)cc1 71761942 ITQNXGBGFCRKRJ-RDPSFJRHSA-N 497.776 6.425 0 40 JKAB COc1cc(-c2c(NC(=O)c3ccccc3F)oc3c(C)cccc3c2=O)cc(OC)c1OC 101416121 YIHIWDUFOMZDDV-UHFFFAOYSA-N 463.461 5.186 0 40 JKAB Clc1ccc(Oc2cccc([C@@H]3C=C(c4ccc(Br)cc4)Nc4ncnn43)c2)cc1 102067166 DEMJRHZJKOWJDK-QFIPXVFZSA-N 479.765 6.542 0 40 JKAB CC(C)(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102753301 MEHNVWVGHSGVRX-RBZQAINGSA-N 460.961 5.689 0 40 JKAB CSc1ccccc1NC(=O)[C@H]1SC(Nc2c(C)cccc2C)=C(C(=O)N2CCCCC2)C1=N 102930777 JHACDUOMLLNDSM-QHCPKHFHSA-N 494.686 5.435 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13c4c(OC)ccc(OC)c4[C@@H](C[C@@H]12)[C@H](C(C)C)[C@@H]3O 105367857 DLBTTXKMLBYQCR-VPVDIGKCSA-N 470.650 5.471 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc1Br 106696696 XJGFFIQGDXOOKH-WQRHYEAKSA-N 450.329 5.614 0 40 JKAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)c1 107605331 MSDNJVHUZRQTOU-SFHVURJKSA-N 472.994 5.014 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 107658027 DPMDOQLNYJGCSC-CQSZACIVSA-N 492.432 5.135 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccccc1C 108246229 ZDMQWSGJZQFOCG-UHFFFAOYSA-N 455.352 5.396 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O 118914790 ZKHVKSAMEUAGEN-CZHXIGCWSA-N 490.681 5.708 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 145035031 KHPHQHJKHFOABQ-UHFFFAOYSA-N 487.767 5.620 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br 222397988 OCRRHNYAKYJBNK-HXUWFJFHSA-N 495.845 5.122 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 222507569 GXCKMHBJFIWUBF-QHCPKHFHSA-N 461.071 5.522 0 40 JKAB CC[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1)c1ccc2c(c1)CCCC2 223067198 AZHHDPCICSJDRC-AREMUKBSSA-N 462.615 5.556 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 223537598 ZAJZKZSKZKOBRW-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB Cc1ccc([C@@H](NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c2ccccc2)c(C)c1 223641397 CTCAXMQUEQBSNB-ULURBUQBSA-N 450.538 5.573 0 40 JKAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223703315 MXKJJPKASYYIKU-RTWAWAEBSA-N 476.385 5.184 0 40 JKAB CC(C)(C)c1ccccc1OCCNC(=O)C1CCN(Cc2ccc(Br)cc2)CC1 223717630 VRWKZANJUPPSGR-UHFFFAOYSA-N 473.455 5.154 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)s1 224116858 KLUNHUJYHSRFAS-AXNGDHQNSA-N 497.133 6.764 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 224184287 LZPXSZATWPXOBV-HHHXNRCGSA-N 493.047 5.665 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224418736 UVQBBQJUDNNFPL-BJKOFHAPSA-N 473.529 5.444 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1CSc1ccc(Cl)cc1 224674022 MGDBAVMFWFVOBP-UHFFFAOYSA-N 466.817 7.590 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(OCC)c(CSc3ccc(Cl)cc3)c2)cc1 224678963 RROWBTXGNRHDAO-UHFFFAOYSA-N 454.035 7.626 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1CSc1ccc(Cl)cc1 224680087 SXDCANMUTDMNSR-LJQANCHMSA-N 454.035 6.782 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224777242 PVYSQCBPQJJBQX-OAQYLSRUSA-N 483.096 6.436 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224950318 KWXSFXQFDSEZPR-MHZLTWQESA-N 490.619 5.294 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224970223 XLLGVEYLJRLJDS-HXUWFJFHSA-N 497.466 6.459 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 224986585 BMDYTEJHGAXWES-HHHXNRCGSA-N 476.567 5.206 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 225078673 JXULSCSRLHTPIF-SJORKVTESA-N 495.845 5.122 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225084082 PRTCKSAMNQTWLF-YADHBBJMSA-N 485.628 5.221 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)n1C 225126212 QDWCFOYVGVRETK-FCHUYYIVSA-N 468.026 5.154 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225168488 RBEIOIBFWIAFBE-MOPGFXCFSA-N 459.030 5.348 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 225286105 ZFGHQYANMGCLRQ-MHZLTWQESA-N 477.048 5.829 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 225341332 XYNDAJDGNQZVCU-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 225384332 XZNODTJCBJAJBW-IAGOWNOFSA-N 481.033 5.053 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc2ccccc2c1Br)[C@H](C)C(=O)NC(C)C 225490334 GIFXJHAWZJSANK-LJQANCHMSA-N 497.433 5.231 0 40 JKAB CCOC(=O)c1cc(NC(=S)NC2(c3ccc(OC)c(OC)c3)CCCC2)ccc1Cl 225866210 GCDCAVMMBTXTTR-UHFFFAOYSA-N 462.999 5.290 0 40 JKAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2ccccc2Cl)CC1)N1CCCCC1 257268709 MMVURTKBJBMPST-UHFFFAOYSA-N 454.998 5.044 0 40 JKAB CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OCC)n(C[C@H](O)CC)n1 257306518 SUOGOIUDKYTAOX-LJQANCHMSA-N 452.551 5.264 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2Cl)Cc2c(F)cccc2F)C1 257314783 UYKUDWCBPYZCPD-JWQCQUIFSA-N 486.946 5.002 0 40 JKAB CCc1ccc(N(CC(=O)N[C@H](CC)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)cc1 260917433 DGMSUSQIDWMXLY-MUUNZHRXSA-N 490.669 5.591 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(C)c2)cc(Br)c1OCc1ccc(C)cc1 408554210 QSKHNIUITPWEAF-UHFFFAOYSA-N 454.364 6.296 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)cc1 408563246 KOJMNYUACCQTSH-UHFFFAOYSA-N 470.560 6.269 0 40 JKAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 408595033 KAIWRNNHYUYTFA-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB CSc1nc(N2CCCC2)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)sc2n1 408617369 BZBKNTWZZMNNPW-UHFFFAOYSA-N 474.655 5.856 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2cc(C)cc(C)c2)cc1 408623739 YUBIBYHLBMRHCP-UHFFFAOYSA-N 466.603 5.233 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4CC=C(C)C[C@H]4C3=O)c2)cc1 408678485 FQQDZSFPSRLXMP-BJKOFHAPSA-N 474.557 5.132 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc(Cl)cc2Cl)nc1-c1ccccc1 408695053 OKCJGIISVTXSFI-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(C)cc2)cc1 408695523 RDURGCRKNYXTGH-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(C)c(Cl)c3)n2)cc1Cl 408696769 BRPKTODMKNCALC-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Cl)c3C)nn2-c2cc(Cl)ccc2C)c1 408700180 ZGRRQILLVTUFCR-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Cl)cc3C)cc2)cc1 408701169 SRCDOKFTEINZSB-UHFFFAOYSA-N 461.008 5.448 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)cc1 408731270 JGAVOMAYRJRUTQ-YIBJGCDOSA-N 499.950 5.179 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccc5ccccc5c4)cc3)S2)cc1 408777382 YDYCRRGRZVUIFL-LAUBZIAYSA-N 466.606 6.581 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc2ccccc2c1 408817302 NBAUPGSORYXCCS-ONUIUJJFSA-N 467.546 6.668 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(OC(=O)c3ccc(F)cc3)cc2)C(=O)O1 409004689 PWXJTVKNWJZKSN-NDENLUEZSA-N 451.837 5.051 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O 409016526 DBPRIZWLSWSLCY-OTGIAGGSSA-N 480.369 5.560 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccc(Cl)cc2)c1 409100893 VURXEDYIAMEABN-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(OC)c2)c2ccccc21 409111023 AIFNFFDLIWHENT-BKUYFWCQSA-N 451.925 6.364 0 40 JKAB COc1ccc(NCc2cc(Br)c(OCc3ccc(C)cc3)c(Br)c2)cc1 409115482 JJAFCHDHFDOMPV-UHFFFAOYSA-N 491.223 6.720 0 40 JKAB CCOc1cc(OCC)c(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409140637 HCWNBEPGZFMTKP-SFHVURJKSA-N 484.799 5.711 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1c1ccc(Cl)cc1 409169682 YEHDXBARJIOJEL-LFVJCYFKSA-N 454.913 6.170 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(Cn3nnc4ccccc43)cc2)c2ccccc2)cc1 409181302 ASRWXCCLWCLQQY-MUUNZHRXSA-N 461.521 5.569 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409195448 UPZMERINILYADH-FRKPEAEDSA-N 455.725 5.147 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cc2cc(Cl)ccc2o1 409340120 QRORUURMSAMHDN-UHFFFAOYSA-N 454.983 6.021 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1C 409358197 KORJNVYMVTYSOR-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB O=C(O)c1sc2ccc(Cl)cc2c1C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 585285393 YEFOBXUASTYTMX-UHFFFAOYSA-N 486.014 5.974 0 40 JKAB O=C(c1ccccc1Cn1ccnc1)N1CCCCCOc2ccccc2Oc2ncccc2C1 643562220 GRHXEICFAQMBDO-UHFFFAOYSA-N 468.557 5.324 0 40 JKAB CN1CCCCCCCN(C(=O)c2ccccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583987 HGTCZDQRQMCTNW-RSXGOPAZSA-N 466.597 5.694 0 40 JKAB Brc1cc(Br)cc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c1 1772502197 RAPXWFDBTSTAEF-UHFFFAOYSA-N 477.199 7.976 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)cc4Br)sc3n2)cc1 661495 VBCCYPDSHPYQAO-UHFFFAOYSA-N 468.376 5.877 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 703971 JLOUNPGXYRUUMF-QFIPXVFZSA-N 492.325 5.015 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)Nc2ccc(F)cc2)cc1 884257 OVCDZBKGMFJGRJ-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 894976 ARZAPDFUNWEZLE-UHFFFAOYSA-N 461.656 6.168 0 40 JKAB COc1cc2cc(CN(CCc3cccc(C)c3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC 896047 YFDNEKWFLGHUKM-UHFFFAOYSA-N 487.625 5.295 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2CCc2ccccc2)c(C)c1 915289 DBRDTSUNTFZQDR-UHFFFAOYSA-N 457.603 5.239 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1ccccc1O 915881 KYLJOHQJQQIMQR-SFHVURJKSA-N 474.586 5.385 0 40 JKAB Cc1cc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2-c2ccccc2)no1 947904 ABJINTCCMWZSTE-UHFFFAOYSA-N 474.567 5.141 0 40 JKAB Cc1cc(C2=NC(=S)N(c3ccc(F)cc3)[C@]3(C2)C(=O)Nc2ccc(F)cc23)ccc1F 1095992 GHZCEXFHGPAYED-DEOSSOPVSA-N 451.473 5.244 0 40 JKAB CCOc1ccc2cc([C@@H]3CC(c4ccc(OC)c(OC)c4)=NN3C(C)=O)c(Cl)nc2c1 1288457 PTECHXMBRFRQCT-NRFANRHFSA-N 453.926 5.002 0 40 JKAB COc1cccc(CN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccccc2F)c1 1333552 KQTCGSVHXKIWQQ-VWLOTQADSA-N 480.605 5.728 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccco1 1341742 IFFVXBFRQJTMEA-VWLOTQADSA-N 494.975 5.494 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3ccccc3c2)c(C)c1 1440903 KCEAWGLVQMRLFI-MHZLTWQESA-N 470.594 5.211 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C)oc2c1 1805022 IRECBNPBDIDGQS-CMJOXMDJSA-N 499.991 6.267 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc5ccccc45)c3)nc2c1 1861093 VITWBAZPNDZMCZ-QGZVFWFLSA-N 454.957 8.067 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 1867168 IGEKUBRIUTWBCH-RUDMXATFSA-N 457.288 6.601 0 40 JKAB CC(C)CCSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCC1 1901693 CFDDCYMMUJSKOD-UHFFFAOYSA-N 484.669 6.112 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)Nc1cc(Cl)ccc1Cl 1916243 IDYKVJWXCUTXAD-LFYBBSHMSA-N 490.770 6.421 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1cc(Br)ccc1Cl 2052090 OXLIDDZHJFNDBN-UHFFFAOYSA-N 486.778 6.038 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccccc1OCc1ccccc1Cl 2061361 CGSVKYFBJICWPP-MOSHPQCFSA-N 468.734 6.026 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@@H]3C[C@H](C)CC(C)(C)C3)c3cc(Br)ccc3n2)cc1 2088832 QGRYFGNCTRXEDI-FXAWDEMLSA-N 465.435 6.917 0 40 JKAB CCCCSc1nnc2c(n1)O[C@H](c1cc(OC(C)=O)ccc1Cl)N(C(C)=O)c1ccccc1-2 2095023 ALBACCSSCJAGNN-HSZRJFAPSA-N 498.992 5.454 0 40 JKAB CCOc1ccc(Br)cc1C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 2154407 NRUDREOPZUPFPG-UHFFFAOYSA-N 464.319 5.817 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 2269030 GGRRSGKOJLPQSL-BOPFTXTBSA-N 462.221 6.072 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2Cc2ccccc2)C2(CCCC2)Cc2ccccc2-3)c(C)c1 2272552 KSZWNJMXIQQJLR-UHFFFAOYSA-N 492.688 7.236 0 40 JKAB CCCCSc1nnc2n(-c3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCC1 2299967 ZKCWOXYBQFUZLM-UHFFFAOYSA-N 456.615 5.807 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(Br)c1)N(Cc1ccco1)C3=O 2392951 GXFIAKUGGLKVSC-NRFANRHFSA-N 464.315 5.511 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3scc(-c4cccs4)c3c(=O)n2CC(C)C)cc1 2644902 DEELAPFUDVPPSE-UHFFFAOYSA-N 469.657 5.882 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1nc(-c2ccc(F)cc2)cs1 2645969 ANFAYFJKOWVMLN-UHFFFAOYSA-N 487.512 5.006 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)cc1 2664398 RGSZXFQBSGVXAD-IRXDYDNUSA-N 455.603 5.273 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4cc(C)cc(C)c4)n2)Cc2ccccc2O3)cc1 2693270 RIPAAIRILOYVKB-UHFFFAOYSA-N 483.593 6.196 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@H](C(C)(C)C)C2 2741566 IPEJASBGGPFXIO-KGLIPLIRSA-N 498.472 6.789 0 40 JKAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(Cl)c(C(F)(F)F)c1 2798935 XUXBRQQIVVEDBU-UHFFFAOYSA-N 481.805 6.158 0 40 JKAB O=C(Nc1cccc2c(OC(=O)c3c(F)cccc3Cl)cccc12)c1c(F)cccc1Cl 3241581 KNJDLURAAHXUHZ-UHFFFAOYSA-N 472.274 6.896 0 40 JKAB O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1Nc1ccc(SC(F)F)cc1 3246990 RLNKTMRDPXNPEN-UHFFFAOYSA-N 454.498 5.491 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC[C@H](O)CN(C)Cc3ccccc3)cc12 3253318 XBSCYUWQHSORRO-JOCHJYFZSA-N 459.542 5.148 0 40 JKAB COc1ccc(NC(=O)[C@H](OC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2)cc1Cl 3286129 FEBBVNCCCCNYQF-HSZRJFAPSA-N 451.950 6.183 0 40 JKAB Fc1ccc(-n2c(SCc3csc(-c4ccccc4)n3)nnc2-c2ccccc2)c(F)c1 3296788 OCLYTCCQNUYRIU-UHFFFAOYSA-N 462.550 6.628 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)c3cc(C)nc4ccccc34)cc2)cc1 3332152 FMYIWURGBZZDEX-UHFFFAOYSA-N 482.580 6.819 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1c(C)cccc1C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 3332519 CVBKGNOCQWGQNO-UHFFFAOYSA-N 489.015 6.913 0 40 JKAB COc1ccc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2)cc1OC 3361714 YSQDXXGRBOGCRL-UHFFFAOYSA-N 466.946 5.031 0 40 JKAB O=C(CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1-c1ccccc1)NC1CC1 3439543 PDRSXTGALZVPPR-UHFFFAOYSA-N 477.593 5.520 0 40 JKAB Cc1ccc(-c2csc(N(C(=O)C(c3ccccc3)c3ccccc3)c3c(C)cccc3C)n2)cc1 3446230 UJZRCIAHFGXOKF-UHFFFAOYSA-N 488.656 8.232 0 40 JKAB O=C(Nc1nccs1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 3486456 BLODKECVIVXNCD-UHFFFAOYSA-N 484.002 5.444 0 40 JKAB c1ccc(-c2nnc(SCc3nc4ccccc4s3)n2Cc2ccc3c(c2)OCO3)cc1 3532061 KKLMDYLMBSZBEX-UHFFFAOYSA-N 458.568 5.624 0 40 JKAB CCCCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1OC 3636440 PFDQXNQMGSXOHE-RUZDIDTESA-N 494.613 5.268 0 40 JKAB Cc1ccc(C)c(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)c1 4176427 VYHVSJRIGWIMGX-FGEXJBCWSA-N 458.355 5.207 0 40 JKAB COc1ccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2)c(OC)c1 6239581 MJXNOAMQQCBZJU-NRFANRHFSA-N 459.933 5.304 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)nc3ccccc23)sc(C)c1C 6547933 QFUWJNPWIRYKPM-UHFFFAOYSA-N 477.611 5.883 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccccc4)c4ccccc4n3)[C@H](c3ccccc3)C2)cc1 6924908 RBJGEWPNDAOAHQ-NDEPHWFRSA-N 456.549 6.661 0 40 JKAB Fc1ccccc1OCCSc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1 8426638 FFVZNGQZXHCYLZ-UHFFFAOYSA-N 466.581 7.517 0 40 JKAB COC(=O)c1c(NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)sc2c1CC[C@H](C)C2 8432676 OBFAAHRITWBHAC-KRWDZBQOSA-N 485.609 6.073 0 40 JKAB CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc12 8439239 LMIUJODGHKCEFB-UHFFFAOYSA-N 493.625 6.950 0 40 JKAB COc1cccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCN(Cc3ccccc3)CC2)c1 8717710 SMEVGMDZXGMQDU-AREMUKBSSA-N 474.004 5.884 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(Cl)c(C)c3)CC2=O)cc1 8752344 PXVNLKUKOJSQIM-HXUWFJFHSA-N 490.003 5.996 0 40 JKAB Oc1c(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@H]4c2ccccc2)ccc2ccccc12 8756661 LVQXNVWYWGBYKS-AREMUKBSSA-N 492.538 7.089 0 40 JKAB CSc1ccc(Cl)c(C(=O)NC[C@]2(C)CCC[C@]3(C)c4cc(C(C)C)ccc4CC[C@H]32)c1 8815623 NOZXVYCVTKLPLQ-RZDMPUFOSA-N 470.122 7.626 0 40 JKAB biogenic,in-vitro Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)ccc3o2)c(C)c1 8831166 FELBQRJSQKTXAN-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)N1c1ccccc1 8856977 RNUHRUCTKCZAJY-QHCPKHFHSA-N 455.366 5.473 0 40 JKAB COC(=O)c1c(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)sc2c1CCC2 8915613 BODFKAOXWUTXPQ-UHFFFAOYSA-N 477.970 5.151 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)N4CC[C@@]5(O)CCCC[C@H]5C4)c(C)c3cc2c1-c1ccccc1 8918193 JOENYLCQGGWWGL-JRPXNJEYSA-N 485.580 5.519 0 40 JKAB biogenic Nc1c(C(=O)c2ccc(Br)cc2)sc2nc(C3CC3)cc(-c3ccc(Cl)cc3)c12 8965430 PVAZGMUWIMFIHN-UHFFFAOYSA-N 483.818 7.070 0 40 JKAB O=C(Nc1ccc(C(=O)Nc2cccc3ccccc23)cc1)c1ccc(I)cc1 8984637 JQBTUAKRZQZXOJ-UHFFFAOYSA-N 492.316 5.949 0 40 JKAB CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S[C@H]2CCCCCCCCCC[C@H]12 9019798 HFPAUUCYIJVGCL-GOTSBHOMSA-N 471.707 7.135 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3ccccc3SCc3cc(C)on3)ccc2OC)cc1 9056603 PUUUAVOKMIXWJT-UHFFFAOYSA-N 460.555 6.212 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1ccc(SCC(=O)Nc2ccc(Br)cc2)nn1 9116625 CSLKOSUFEKPASS-UHFFFAOYSA-N 497.443 6.069 0 40 JKAB COc1cc2c(cc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1)oc1ccccc12 9120340 RAAQIIMUXDOGJT-DHZHZOJOSA-N 467.424 5.391 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1 9129436 NBYWPSPAFMKMHM-QGZVFWFLSA-N 477.611 5.386 0 40 JKAB CSc1nc(SCCC(C)C)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 9158183 RZOCNSBYHHYOAP-UHFFFAOYSA-N 461.722 7.074 0 40 JKAB CC(C)[C@@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)C(=O)NC(N)=O 9193503 LZWXUHQOMVNMBL-MRXNPFEDSA-N 470.426 5.069 0 40 JKAB CCOc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1nc2ccccc2s1 9250216 IHMQKAKZRWOLMK-UHFFFAOYSA-N 492.626 5.690 0 40 JKAB CC(C)c1ccccc1NC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O 9250431 DQNBAABBKSRIJL-UHFFFAOYSA-N 485.403 5.387 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 9309335 ZYCFZOJEPWGHKT-UHFFFAOYSA-N 498.696 7.305 0 40 JKAB COc1cc(CN(C(=O)Cc2coc3ccc4ccccc4c23)C2CC2)ccc1OC(F)F 9335965 GRDWYNLOTKADRX-UHFFFAOYSA-N 451.469 5.930 0 40 JKAB CCOc1ccc2cc([C@H]3CC(c4ccccc4)=NN3C(=O)c3ccccc3F)c(Cl)nc2c1 9374719 IDFWXIGHOXEJIO-RUZDIDTESA-N 473.935 6.418 0 40 JKAB Brc1ccc(CSc2cn(Cc3ccc(Br)cc3)c3ccccc23)cc1 9391701 GRPYNUHIXUHLJO-UHFFFAOYSA-N 487.260 7.507 0 40 JKAB CCSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)n1 9431807 RFHBZQAFHHMRBS-UHFFFAOYSA-N 458.421 5.292 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9510534 OBLCGNLNUABMDY-FQEVSTJZSA-N 485.323 5.935 0 40 JKAB COC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)nc1C 9592261 DOMQOXWFKGHHHQ-FQEVSTJZSA-N 474.538 5.020 0 40 JKAB CCc1ccc(-c2n[nH]c(SCc3csc(N(C(C)=O)c4ccc(C)c(C)c4)n3)n2)cc1 9639898 XIVHGIPGLUPMTH-UHFFFAOYSA-N 463.632 6.084 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)CCCc1nc3ccccc3s1)CC2 9712880 MCXGWDFUDWEUIV-AREMUKBSSA-N 478.639 5.872 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSCC(=O)Nc1ccc(I)cc1C 9882240 CAEIOJBKOXVFAN-UHFFFAOYSA-N 483.371 5.073 0 40 JKAB Cc1ccc(Nc2nc(NCC(=O)Nc3cc(C)ccc3C)nc(Nc3ccc(C)cc3)n2)cc1 10059910 RXKXNWPGUWXEDU-UHFFFAOYSA-N 467.577 5.643 0 40 JKAB CCc1ccc(Nc2nc(NCC(=O)Nc3ccc(F)cc3)nc(Nc3ccc(CC)cc3)n2)cc1 10059923 VYYKDPRQWBVUSN-UHFFFAOYSA-N 485.567 5.673 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 10313918 FLWCUKHKERZZLI-MRXNPFEDSA-N 477.413 5.451 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCCC2=CCCCC2)cc1 10335673 KSAMDMQAAFZHQG-UHFFFAOYSA-N 481.445 5.580 0 40 JKAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 11115078 SVDXQQFSEAOXSG-UXHICEINSA-N 481.927 5.875 0 40 JKAB COc1ccc(OC)c(NC(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c1 11397697 FKYVAAVZBDNRDU-UHFFFAOYSA-N 456.498 5.023 0 40 JKAB Cc1ccc2c(c1)[C@]1(Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN31)C(=O)N2 12124622 PGSMYNGYERQITO-QPPBQGQZSA-N 494.776 5.760 0 40 JKAB O=C(Cc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Br)c2ccccc12 12376213 WPOMCBAIWHHWMX-UHFFFAOYSA-N 480.383 5.829 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nc(C)c(C)n1C[C@H]1CCCO1)c1ccccc1 12552997 AGHBHUWBUQEVDR-ZJSXRUAMSA-N 465.619 5.468 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)CCCOc3ccccc3)c2)cc1Cl 12564116 KLAYTHVWMOAMOK-UHFFFAOYSA-N 493.412 5.900 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)C1=CCCCC1 12636664 ABBBVILEJNVMHO-UHFFFAOYSA-N 453.011 5.986 0 40 JKAB COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OCc1ccccc1Cl 12659622 HUUXXQZELANUOR-LDADJPATSA-N 465.958 6.553 0 40 JKAB c1ccc(-n2cc(CNc3nc(CN4CCOCC4)nc4scc(-c5cccs5)c34)cn2)cc1 12700940 RHMQKKKKLSASPS-UHFFFAOYSA-N 488.642 5.050 0 40 JKAB O=C(/C(=C/c1ccc(F)cc1)c1cccs1)N1CCN(C(=O)c2ccccc2OC(F)F)CC1 12743322 GNIYFGRUWXIFEW-CAPFRKAQSA-N 486.515 5.014 0 40 JKAB COc1cc(CCNC(=O)c2ccccc2-c2nc3ccccc3s2)ccc1OC(F)F 12791335 QAGJKOVNMSCFOP-UHFFFAOYSA-N 454.498 5.546 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1ccc(-c2nc(C)cs2)cc1 12812642 VLUSFRLHZJQOMB-UHFFFAOYSA-N 454.577 5.048 0 40 JKAB CCOc1cc(/C=C(/C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3[nH]2)ccc1OC 13039440 LIIRBBDPEHQXQO-XSFVSMFZSA-N 461.949 5.481 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)c(C)cc3C)n2C2CCCCC2)cc1OC 13098732 NKFWEMOQNXZVBY-UHFFFAOYSA-N 479.646 6.368 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3sc4c(c3c2=O)CCCC4)c1 13108346 ZBBOBVDYJXPUIW-UHFFFAOYSA-N 499.661 6.399 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1 13129305 UJCGGTBOGIGUDJ-HSZRJFAPSA-N 464.656 5.945 0 40 JKAB Brc1ccc(-c2csc(Nc3nc(-c4ccc(Br)cc4)cs3)n2)cc1 13154298 HTTGIQDIXOZYHY-UHFFFAOYSA-N 493.249 7.202 0 40 JKAB O=C(Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1)c1ccccc1 13368390 MJTQSRNAFDCJPV-UHFFFAOYSA-N 460.559 5.030 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)cc1 13498329 GZWYYQXILIKIRM-AREMUKBSSA-N 462.615 5.441 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1Cl)Cc1cc2cc(C)ccc2[nH]c1=O 13500711 JAPSFMUVRDEDDK-DEOSSOPVSA-N 493.055 5.775 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2c[nH]c3ccccc23)cc1 13576934 RXNSVPLALLPSII-VWLOTQADSA-N 482.609 5.050 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13717039 BQXLXDAVQRSBOE-UHFFFAOYSA-N 462.615 5.412 0 40 JKAB CC(C)(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 13778230 KSVSTAIYMSQLPT-HJOGWXRNSA-N 495.406 6.342 0 40 JKAB Cc1ccc(C)c(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)c1 13960722 YMRBNBWRZFLLKB-UHFFFAOYSA-N 476.234 8.496 0 40 JKAB COc1ccc([C@@H](NC(=O)c2cc(Br)c(Br)s2)c2ccccc2)cc1 14075799 PXBKVHRFKFMHNP-KRWDZBQOSA-N 481.209 5.801 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 14276211 GUNLWYJFCJHAOO-UHFFFAOYSA-N 490.412 6.509 0 40 JKAB Cc1cccc(-n2c(Sc3ccc4nnc(C(F)(F)F)n4n3)nnc2-c2c[nH]c3ccccc23)c1 14281835 CKTWLALPVBWDKQ-UHFFFAOYSA-N 492.490 5.332 0 40 JKAB CCN(CC)Cc1ccc(CNC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 14701606 FPUYSKAISHKDMG-SANMLTNESA-N 478.036 5.359 0 40 JKAB CCOC(=O)c1c(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)sc2c1CC[C@H](CC)C2 15838730 DYGAHPLYUIWMKT-AWEZNQCLSA-N 488.005 6.030 0 40 JKAB CCOc1ccc(-n2c(CN[C@H](C)c3ccc(OCC)c(OCC)c3)nc3ccccc3c2=O)cc1 16047188 MQYIRIBSLHSPHB-HXUWFJFHSA-N 487.600 5.433 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(C)c2)c2ccc(C)cc2C)cc1 20061034 UJPMSZNGHAHFPI-UHFFFAOYSA-N 496.698 5.165 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cccc(C(F)(F)F)c2)cc1 20235903 XYMWHFJQAJJOLA-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c2ccccc2)cc1 20453933 XSJVEPYNRXRUJL-BVRKHOPBSA-N 492.644 6.289 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 20483545 IFSDBKALRIPXTM-DEOSSOPVSA-N 466.046 7.378 0 40 JKAB Cc1ccc([C@H]2CC(=O)c3cn4nc(SCc5ccc(Br)cc5)nc4nc3C2)cc1 20632481 BBHDHLRMTPNEOV-QGZVFWFLSA-N 479.403 5.400 0 40 JKAB Cc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)c(Cl)c2-c2ccc(Cl)cc2)cc1 20636899 STZCILPHURQTJQ-UHFFFAOYSA-N 470.787 7.124 0 40 JKAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)ccc21 20765701 DUGMJFBKKWFPDB-UHFFFAOYSA-N 461.370 5.387 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1c(F)c(F)c(F)c(F)c1F 22534585 GEAYKRJFQCXMAW-UHFFFAOYSA-N 452.766 6.404 0 40 JKAB CC(C)n1ncc2c(C(=O)O[C@@H](C)C(=O)c3ccc(NC(=O)C(C)(C)C)cc3)cc(C3CC3)nc21 23080904 SIXQAAIZYJAKMV-INIZCTEOSA-N 476.577 5.302 0 40 JKAB COc1ccc2nc(NC(=O)c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)sc2c1 23198060 JAMMFIQDFHYKOX-UHFFFAOYSA-N 452.845 5.415 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606597 SKWVTWGOLDJGHR-FQEVSTJZSA-N 486.684 5.388 0 40 JKAB C[C@@H](c1nnc(SCCCC(=O)c2cccs2)n1-c1ccc(F)cc1)N1CCCCC1 24918715 CEACOEXGKLDDDH-KRWDZBQOSA-N 458.628 5.770 0 40 JKAB CCOc1ccccc1-c1nc(CC(=O)Nc2ccnn2Cc2ccc(C(F)(F)F)cc2)cs1 25057118 ABFONJSLSNIEAU-UHFFFAOYSA-N 486.519 5.654 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc2-c2ccc(C)cc2)cc1 25397775 NVUBLFWDQLQMGU-UHFFFAOYSA-N 484.669 6.000 0 40 JKAB CCOc1ccc([C@@H](CNC(=O)c2oc3cc(C)ccc3c2C)c2c[nH]c3ccccc23)cc1OC 27794267 ZCHQNVOZDYNJKB-HSZRJFAPSA-N 482.580 6.500 0 40 JKAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3cccc(C(C)=O)c3)nn1-c1ccccc1F)C2 32072184 FRAOYLAFNNCFHT-UHFFFAOYSA-N 471.488 5.055 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2ccccc2)cc1 32116510 BHBMYJDYWNFCJN-UHFFFAOYSA-N 485.337 6.882 0 40 JKAB O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)c1cccc2c(Cl)cccc12 32127047 UQNRMRAXYKSGBL-UHFFFAOYSA-N 466.802 6.537 0 40 JKAB CCCOc1ccc(NC(=O)c2cc(=O)c3cc(Br)ccc3o2)c2cccnc12 32624798 KBPZMIGZUCZBRI-UHFFFAOYSA-N 453.292 5.145 0 40 JKAB CCCc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2nc3nc(C)cc(C)c3c2n1 32929393 MPAOTOLCZLCDCJ-UHFFFAOYSA-N 490.655 5.758 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1 33380355 AIUITOKMOKUVBG-UHFFFAOYSA-N 478.957 5.639 0 40 JKAB Cc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)O[C@@H](C)C(=O)NC2CCCC2)cc1 33739653 HQNBAHBCRYPQQY-AJNNJPABSA-N 454.570 5.634 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 34854306 AGDGXDJYPQKWBE-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1ccc([C@H](NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc2)cc1 36067612 TWRNWRSVCIWODE-NTKDMRAZSA-N 471.022 5.017 0 40 JKAB CCOc1ccc(-c2noc(-c3cn(-c4ccc(OC)c(OC)c4)c(=O)c4ccccc34)n2)cc1OC 38487256 OZWBOYMWFFOPJQ-UHFFFAOYSA-N 499.523 5.132 0 40 JKAB Cc1ccc(-c2nc(C)c(-c3cc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)[nH]n3)s2)cc1 38655046 XSQFNVHKUPSPPS-UHFFFAOYSA-N 478.021 5.433 0 40 JKAB CCCCCCOc1ccccc1[C@@H]1C(C(=O)Nc2cc(OC)ccc2OC)=C(C)Nc2ncnn21 39427760 DCWUEKQJJHTYEZ-RUZDIDTESA-N 491.592 5.182 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1 57316704 JITAHQSIWUJGLW-UHFFFAOYSA-N 487.950 5.031 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)c(C)c1 57489299 HZEVDVOCHNMFRL-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](CC)c3nnnn3C3CCCCC3)cc2c1 57640601 ZRJHSSDSKDETIX-HHHXNRCGSA-N 484.648 5.736 0 40 JKAB Fc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@@H](c3ccc4nccnc4c3)C2)cc1 58420672 IOTRSQOELKKYKK-RUZDIDTESA-N 455.562 5.037 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(Cl)ccc2Cl)cc1 59444151 HBQRIJZWUWOLQK-UHFFFAOYSA-N 477.413 5.174 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1 59459212 HCHZFSDLEBDSOZ-UHFFFAOYSA-N 496.057 7.056 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCc1ccccc1Cl 59503059 BWEXMEIDJHWVMR-JLPGSUDCSA-N 489.999 6.960 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@H]2CCCCN2C(=O)OCc2ccccc2)cn1)C1CCCC1 72215593 BLAYYOOIWNNOGH-XMMPIXPASA-N 479.621 6.630 0 40 JKAB CC(C)c1noc(-c2ccccc2NC(=O)c2cc(-c3ccc(Br)cc3)on2)n1 96346741 UQDQPXWKPZDNBI-UHFFFAOYSA-N 453.296 5.530 0 40 JKAB CCc1ccc(C(=O)[C@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)c2ccco2)cc1 100150337 BRKKJMCFAKFDAE-YNJKOYDBSA-N 479.326 5.379 0 40 JKAB Cc1cc(OC(=O)[C@H]2CC[C@H](CNC(=O)OCc3ccccc3)CC2)c2c(C)c(C)c(=O)oc2c1 100760063 OXARYHQGHPPYCY-GRGXKFILSA-N 477.557 5.356 0 40 JKAB CCCCCn1c(=O)c(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)c(O)c2ccccc21 100858357 FXHOCRRWCWJAMM-UHFFFAOYSA-N 476.385 6.066 0 40 JKAB COc1ccc(C(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C=C(c2ccccc2)N3)cc1 101023935 NKKJJUSBWNCUDX-JOCHJYFZSA-N 457.921 5.248 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 101115138 TYTGQQPFKDTGQU-QKENHZOPSA-N 461.561 5.792 0 40 JKAB CO[C@]12C(=Nc3ccccc31)[C@H](c1ccccc1)[C@H](c1ccccc1)[C@@]21C(=O)c2ccccc2N1C 102061081 FKMVZEYQIQFFGM-PYFKZVGHSA-N 470.572 6.267 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC(=O)OC 106687976 GMPJVIBPWJQBGN-ZDLGFXPLSA-N 496.368 5.180 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)[C@H]1C[C@H]2CC[C@H]1C2 108924851 OAWGIORAXWUGLV-MMMWYMCRSA-N 467.418 5.349 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118922775 KKCPUGZTVDPCFT-OVANMTHSSA-N 488.756 9.379 0 40 JKAB C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NC(=O)CSCc3ccccc3)CC[C@@H]12 118926308 HXLUCEVTSDTSOS-MAIKWSJFSA-N 455.708 5.808 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1ccc(Br)cc1 214928970 FMBLDMDKHDEQMM-HYARGMPZSA-N 480.383 6.265 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2cc(Cl)ccc2C)cc1 222758250 HIMYHQOSRICFHR-UHFFFAOYSA-N 493.028 5.622 0 40 JKAB C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 222842139 XRFNWFDGOYPMNQ-IBGZPJMESA-N 469.412 5.660 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223025173 PGFZUBBPECNTPH-AREMUKBSSA-N 476.642 5.337 0 40 JKAB CC[C@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc2c(c1)CCCC2 223094954 DOEMVOKBKOHWIW-VWLOTQADSA-N 483.033 5.901 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 223109254 BHOLAAFQIIGIBH-IBGZPJMESA-N 473.853 5.433 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCCC2 223110867 YQBDYYNXLVKGLJ-JGCGQSQUSA-N 480.696 6.901 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2nnc(SCc3ccccc3)s2)c(Br)c1 223217467 NBLPEPXSPZIPOW-UHFFFAOYSA-N 492.464 5.908 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 223290681 IETGMIJQZBKMQJ-RBJSKKJNSA-N 472.629 5.237 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccco1 223363038 ROYMGELGJCUYLQ-FGZHOGPDSA-N 470.381 6.414 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 223425618 BPNMQZOQWVEXLO-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1Cl 223453205 QVGXZADROWZZCA-GOTSBHOMSA-N 463.969 5.233 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2)o1 223783511 MZUWDDJMNRVOFO-RPBOFIJWSA-N 485.565 5.314 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N(C)C)cc1 223904869 LCONMLJHPZLDMB-FTJBHMTQSA-N 453.615 5.424 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(Cl)cc1 223974803 VBRHPVJXXLBCAM-XMMPIXPASA-N 475.029 5.231 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 224011559 JNKMCYRSOGAZAE-MHZLTWQESA-N 474.670 5.476 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 224033494 DVGYWDSKGQJKPI-RUZDIDTESA-N 454.680 5.303 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)cc2C)cc1 224091498 UVQQUZWKJFHQBF-UHFFFAOYSA-N 470.550 6.256 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224140959 AYDRRXDNYCIGNQ-XMMPIXPASA-N 457.014 5.365 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 224195027 GXNVOMREZJCGLV-RPWUZVMVSA-N 467.623 5.968 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)c1 224255252 UDXPRENEDGKGGF-LOSJGSFVSA-N 469.566 5.614 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1cccc2ccccc12 224302329 CAMWPPLCPPRQIW-UHFFFAOYSA-N 486.782 7.640 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)OC)cc3)o2)cc1 224355046 SYFYGZDIRMYAIR-IZZNHLLZSA-N 483.593 5.868 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(-c3ccccc3)c2)N1c1ccc(Br)cc1 224514449 BGCIYZHQJZNVOE-DHIUTWEWSA-N 475.415 5.812 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 224518710 UVHNXNQSDTVSDN-HSZRJFAPSA-N 491.459 5.855 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1ccc(Cl)c(C)c1 224543428 BIIZSLUPSYIRPP-UHFFFAOYSA-N 464.776 7.185 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224552008 BYCRNAXFAUEKTM-JOCHJYFZSA-N 481.489 5.806 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1 224666220 PTUGADCHLFSYIS-URLMMPGGSA-N 494.664 7.276 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224693786 YGHUTUQXOWXJNU-XMMPIXPASA-N 459.030 5.422 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224727742 SWUBDUJHESCRSG-GOSISDBHSA-N 489.454 5.067 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224737632 AVWLUTYDHOOGMN-SANMLTNESA-N 460.643 5.252 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224756459 INAIUKMCCHKXMJ-JOCHJYFZSA-N 452.664 5.403 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224758116 XVUMANNPLKEPDK-SFHVURJKSA-N 461.433 5.711 0 40 JKAB CCc1cccc(CC)c1N(Cc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1)S(C)(=O)=O 224829550 MRNUJPSEMIOPSU-OAQYLSRUSA-N 478.658 5.311 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 224863540 GXNVABJEPWCWOS-XZOQPEGZSA-N 499.398 6.201 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)NCc1ccc(Cl)cc1Cl 224874773 BILSTMVNXJHTSK-UHFFFAOYSA-N 454.151 5.660 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224902135 XJMHRSQOJUYTTR-SANMLTNESA-N 463.021 5.356 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)ccc1Br 224922664 MALUOZKPJSSQSM-GOTSBHOMSA-N 481.463 6.083 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 224957092 XMGZEPPEGDGSKF-RUZDIDTESA-N 484.974 5.325 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 224959233 JWAVWUCSEADFBA-AREMUKBSSA-N 478.633 5.473 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1cccc(I)c1 224968777 SNYOJBQTCQLRAM-UHFFFAOYSA-N 487.775 5.341 0 40 JKAB CC[C@H](NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1)c1ccc(OC)c(C)c1 225047752 MJAOPMQFXJDQGP-QFIPXVFZSA-N 459.428 5.246 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225154330 NZYIOVULUICJEN-VQTJNVASSA-N 457.058 5.902 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 225156277 SPAMGUZMNIKYOV-NDEPHWFRSA-N 491.075 6.682 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225157291 PLXINTMAOZPVKC-VWLOTQADSA-N 499.095 6.273 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225170127 ZYTJUUMQOWOOMC-CABCVRRESA-N 455.813 5.521 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1 225204136 CAIOIMXSNZBEPG-LJQANCHMSA-N 471.439 5.248 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 225306576 ZTSQHJZPCGMYLJ-NRFANRHFSA-N 465.421 5.323 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 225313010 MRNGTENQRKGUKW-CABCVRRESA-N 471.812 5.358 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 225342808 IGFIMORVBAGCBB-HOTGVXAUSA-N 485.452 5.698 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1cccc2ccccc12 225545588 GQUFFBZLGARADY-LJAQVGFWSA-N 464.609 5.467 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 225559331 UCPORVKFJJKETL-FDDCHVKYSA-N 479.061 5.743 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 225572786 YTUKDATWMODZHT-MHZLTWQESA-N 474.670 5.231 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1OCC 225588759 BNASDCKDMLNPMT-QGZVFWFLSA-N 462.993 5.366 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 225592094 NYMZPDQNAHBSAQ-NDEPHWFRSA-N 456.630 5.437 0 40 JKAB CN(CC(=O)Nc1ccccc1SCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 225743042 XEFFTCHCNALOIX-UHFFFAOYSA-N 495.453 5.545 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1c(F)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225760522 WXDBKZXTJYCRDV-MHZLTWQESA-N 495.038 5.742 0 40 JKAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 225866880 MARCPGKYBFIUJD-UHFFFAOYSA-N 483.977 5.722 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225937559 WUWYIEXXOVSXAG-SFHVURJKSA-N 473.090 5.233 0 40 JKAB O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1OCc1ccc(Cl)cc1 257213772 CJAMTEUOZVYJDC-UHFFFAOYSA-N 469.868 5.057 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(CCC(=O)N(CCc4ccccc4)CC(=O)O)ccc3O2)cc1 257219077 DFMZGPOEKTXKLL-YTTGMZPUSA-N 499.651 5.835 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cc(-c4ccc(F)cc4)no3)o2)c1 257221775 DQLMBYQSVMTWRN-HSZRJFAPSA-N 461.493 5.436 0 40 JKAB O=C(N1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1)C1(c2ccccc2)CCOCC1 257250935 JOQJFRUGHKRUCC-HSZRJFAPSA-N 458.577 5.266 0 40 JKAB COc1ccccc1-c1ccc(CN2C[C@@H](c3cccc(NC(C)=O)c3)[C@@]3(CCCCC(=O)N3)C2)cc1 257255969 KJPITFFGBIEXPE-QCENPCRXSA-N 497.639 5.349 0 40 JKAB Cc1cc(Oc2ccc(F)cc2)nc([C@H]2CCCCN2C(=O)c2ccccc2Cn2ccnc2)n1 257272252 NBQLORHZKMPFGQ-XMMPIXPASA-N 471.536 5.329 0 40 JKAB CC(C)CCC[C@@]1(C)Oc2cc(O)ccc2[C@H]2OC[C@]3(C[C@@H]21)CN(C(=O)OC(C)(C)C)CCO3 257272762 NDTJBOYGQKFSAL-MMETVNMOSA-N 475.626 5.453 0 40 JKAB COc1cc(Br)cc([C@@H]2C[C@](C)(NC(=O)C3CCCC3)[C@H]3CC[C@H](C)C[C@@H]3O2)c1O 257284426 PCRCQGHADTUELP-BBRUHHOKSA-N 480.443 5.495 0 40 JKAB O=C(c1ccc(Cc2ccccc2)nc1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257325174 WRUBWWOSNCEHJS-HSZRJFAPSA-N 455.533 5.410 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2cc(C)ccc2C)cc1 260914931 BXLFWMJFEGCNPL-XMMPIXPASA-N 478.658 5.610 0 40 JKAB O=C(Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 408547679 LEAZFYMOCVRRDO-UHFFFAOYSA-N 486.637 6.279 0 40 JKAB COc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccc(C)cc1 408555237 FOHPZHOPIIJRSP-UHFFFAOYSA-N 479.385 5.041 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Br)c(Cl)c3)cc2)cc1Cl 408558319 RBAHGEAGTUGICP-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408561683 VBWSUVVCHCSDOA-UHFFFAOYSA-N 495.384 5.210 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1)Nc1ccccc1 408581449 IEEOPSDUUQIZQE-UHFFFAOYSA-N 468.298 5.656 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)cc(I)c1OC 408605864 GZVVJVUHEBJIBL-UHFFFAOYSA-N 476.152 5.382 0 40 JKAB CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3o2)c(C(=O)Nc2ccccc2)c1C 408636972 DSVTZQKHCXMRKL-UHFFFAOYSA-N 495.582 5.358 0 40 JKAB COc1cccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)c1 408637730 AWWKFFMRIZPEBJ-LJQANCHMSA-N 458.558 5.777 0 40 JKAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 408664794 KERVNHPCINMXGA-UHFFFAOYSA-N 460.530 5.386 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)Nc5ccc(C)cc5)cc4)c3)C(=O)[C@H]2C1 408689125 YJSGCEYOIWCEJV-UIOOFZCWSA-N 493.563 5.345 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408696309 ZNYGCHMVRBFBQU-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(C)c(C)c3)cc2-c2ccc(-c3ccccc3)cc2)c1 408726027 RMOHATCFLVNMJC-UHFFFAOYSA-N 457.577 7.384 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)cc2-c2ccc3ccccc3c2)c1 408727296 VRDRCQHRUDHNJH-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S1 408806778 BRNQOEPVOIFUGE-UHFFFAOYSA-N 464.781 6.978 0 40 JKAB CC(C)(C)c1ccc(C2=N/C(=C/c3ccc(OS(=O)(=O)c4ccc(F)cc4)cc3)C(=O)O2)cc1 409012742 RSZYMEOGYORJFI-XQNSMLJCSA-N 479.529 5.235 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 409068684 HOCUAGNLFVKZDB-CXUHLZMHSA-N 487.202 6.391 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccc(Cl)cc2)cc1 409109720 JUJGDDHYQWDAAZ-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB CCN1C(=O)/C(=C\c2cc(OC)c(OCc3ccccc3)cc2Br)c2ccccc21 409112232 BIZHVARSRFOKLR-MOSHPQCFSA-N 464.359 5.944 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)cc1 409120175 VRQNSFKZLKNUMG-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C)cc1 409145309 NMQBNTKDXSTQCX-XMMPIXPASA-N 482.001 6.437 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(C)cc4)C3=O)cn(CC(=O)NC3CCCC3)c12 409146436 SQLXPWPLGTVSAC-IWIPYMOSSA-N 487.625 5.812 0 40 JKAB Cn1nnnc1SCC(=O)Nc1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 409337280 SHPYGKDNFVCFJQ-UHFFFAOYSA-N 496.618 5.135 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccccc1C(C)C 409343884 IEVUBQNKPGTLRU-UHFFFAOYSA-N 474.630 6.193 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1 409412615 YOTRKHNQYKVSHR-HXUWFJFHSA-N 499.592 5.231 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)Nc1cccc(Br)c1)CC2 515113452 BMTWLKAUKPPEJB-QHCPKHFHSA-N 467.363 5.646 0 40 JKAB O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1ccc(F)cc1F)CC2 643558572 PZBLIWFLKNKBIH-UHFFFAOYSA-N 476.951 5.223 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)C(=O)N1 643579511 CWHHKGBTDPLTSO-VWLOTQADSA-N 497.079 5.899 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@@H](C(C)(C)C)C4)cc1 645654 ITESRFKYDPCXOY-QGZVFWFLSA-N 463.599 6.546 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 674715 IRXXQCTZUCNISR-NVXWUHKLSA-N 455.267 6.103 0 40 JKAB Cc1ccc([C@H](c2nnnn2C(C)(C)C)N(Cc2cccnc2)Cc2ccccc2Cl)cc1 1338448 CPNWNRSBDVQBMH-XMMPIXPASA-N 461.013 5.577 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2-c2ccccc2C)cc1 1438348 HYRWIXCSNRINJH-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB Nc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 1476096 JFBIXCDTGWJGOG-UHFFFAOYSA-N 477.489 5.285 0 40 JKAB O=c1oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2cc1-c1nc2ccccc2s1 1797720 CBXLRWIQTWBVJV-UHFFFAOYSA-N 475.394 6.344 0 40 JKAB biogenic Brc1ccc2nc(N3CCC(Cc4ccccc4)CC3)nc(-c3ccccc3)c2c1 1827512 GTFNUSJZWWHPMX-UHFFFAOYSA-N 458.403 6.518 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cc(-c3nc4cc([C@H](C)CC)ccc4o3)ccc2Cl)cc1 1839396 MHWALSKNBUNMBD-GOSISDBHSA-N 477.004 8.093 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc(Cl)cc1Cl 1839584 ZPQNBYKJIXASHS-UHFFFAOYSA-N 467.739 7.861 0 40 JKAB C[C@H]1CN(C(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccc(Br)cc23)C[C@H](C)O1 2105036 GFMZXWNFMKXXGQ-IRXDYDNUSA-N 481.434 6.211 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(OCc5ccc(F)cc5F)ccc34)c(=O)oc12 2119568 VPWDSGDQXRRUPI-UHFFFAOYSA-N 462.404 5.432 0 40 JKAB biogenic Cn1nc(-c2ccc(N3CCCCC3)c(NC(=O)/C=C/c3ccccc3)c2)c2ccccc2c1=O 2210717 CKWGHJNRTYASSF-SAPNQHFASA-N 464.569 5.243 0 40 JKAB CCC[C@H]1Cc2c(sc3nc(SCc4ccc(Br)cc4)nc(N)c23)CO1 2225408 OTMOSPLPPGFQCR-ZDUSSCGKSA-N 450.427 5.570 0 40 JKAB CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)COc1ccc2ccccc2c1 2269518 KQBNVKNZKCVOOB-SSEXGKCCSA-N 470.012 7.394 0 40 JKAB COc1ccc([C@H]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 2306082 YJOSFOJDEZXBSS-DNQXCXABSA-N 495.341 5.945 0 40 JKAB c1ccc2c(Nc3nc(Nc4cccc5ccccc45)nc(N4CCCCCC4)n3)cccc2c1 2322494 NKMZMHMPBUNKOI-UHFFFAOYSA-N 460.585 7.046 0 40 JKAB CCCCc1nc2sc3c(NCCc4ccc(OC)c(OC)c4)ncnc3c2c2c1CCC2 2410587 ZCRALSDGLDNRNX-UHFFFAOYSA-N 462.619 5.743 0 40 JKAB O=C(Nc1cc(Cl)nc(Cl)c1)Nc1ccccc1Sc1c(Cl)cncc1Cl 2557593 AARUZANJFRWUJR-UHFFFAOYSA-N 460.173 6.885 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C)c4C)n2)Cc2cccc(C)c2O3)cc1 2691178 CVGXIUHYTMGCRE-UHFFFAOYSA-N 481.621 6.805 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)c3ccccc3n2)cc1 2741700 TWIGOKQIXDTRHF-UHFFFAOYSA-N 468.509 5.290 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)sc(C(C)=O)c1C 2742344 NAFBRQILGLPDAF-UHFFFAOYSA-N 492.984 6.557 0 40 JKAB O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1 3004444 FJWFKZSMLBSIAT-JLPGSUDCSA-N 464.477 5.214 0 40 JKAB Cc1ccc(NC(=O)c2ccc(Oc3ccc(NC(=O)c4ccc(C)c(C)c4)cc3)cc2)cc1C 3079481 GGGHQXHUZCTGTC-UHFFFAOYSA-N 464.565 7.217 0 40 JKAB O=C(N[C@@H](COC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)c1ccccc1)c1ccccc1 3139610 QOLLJIZFJSIJDJ-RRPNLBNLSA-N 479.532 5.240 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1cccc(Br)c1 3292104 KXNLCZXJVOKPOA-UHFFFAOYSA-N 494.267 5.402 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(Br)s3)n2CC(C)C)cc1 3302382 XDNMYPGTESGVFS-UHFFFAOYSA-N 466.426 5.409 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1cc(Cl)cc(Cl)c1 3311385 ZRAZAAQISAENRG-UHFFFAOYSA-N 470.381 5.482 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(C(C)(C)C)cc2)c(Br)c1 3320546 ORMAUFQDOZUFBX-UHFFFAOYSA-N 460.368 5.200 0 40 JKAB Cc1ccc(C(=O)[C@@H](Sc2nnc(-c3ccccc3F)n2C2CCCCC2)c2ccc(C)cc2)cc1 3361686 OZEQVCPHKLUCCD-NDEPHWFRSA-N 499.655 7.923 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(Br)cc3c(=O)n2Cc2ccco2)c1 3366694 ZICLEFYXJVAZLK-UHFFFAOYSA-N 498.402 5.148 0 40 JKAB O=C1S/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1Cc1c(F)cccc1Cl 3769444 AUZPECQLURPGEQ-UUYOSTAYSA-N 488.367 6.948 0 40 JKAB CC[C@@](C)(Nc1ccc(C)cc1)c1nnnn1[C@@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C 3877818 LIJIUTCRNKZDLS-CMIONIEMSA-N 472.464 7.326 0 40 JKAB COc1cccc(C(=O)N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c2ccc(C)cc2C)c1 4256116 PPRQPFZFJUXBPT-UHFFFAOYSA-N 492.575 5.798 0 40 JKAB CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nc3ccccc3n21 4786755 PWZOAKPGSJHZGS-VWLOTQADSA-N 454.530 5.371 0 40 JKAB CCOc1cc(C(=O)Nc2c(-c3cccs3)nc3ccccn23)cc(OCC)c1OCC 4790844 RGOQNJVAGHTDIC-UHFFFAOYSA-N 451.548 5.511 0 40 JKAB CCCCC[C@@H]1S[C@@H]1C[C@H]1S[C@H]1CCCCCCCC(=O)N(CCCC)CCCC 4984482 AXEFJBDKCMKRTK-CXSMSNRLSA-N 455.818 8.084 0 40 JKAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(-c3ccccc3)cc2)C1)C1CCCCC1 6137732 CVXRNNWPWCSNHB-HFZDXXHNSA-N 495.623 5.294 0 40 JKAB biogenic,in-vitro Cn1cc(C2(c3cn(C)c4ccccc34)C(=O)Nc3c(C(F)(F)F)cccc32)c2ccccc21 8398663 GNLHRZFCWFVOML-UHFFFAOYSA-N 459.471 5.975 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1sc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2c1N 8446048 CTRLOGKGUQXWPP-UHFFFAOYSA-N 491.660 7.898 0 40 JKAB COc1ccc(N(C(=O)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 8589863 LNUZAJHRQMPKKP-UHFFFAOYSA-N 457.979 5.682 0 40 JKAB Cc1ccc(OCCCCn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c(C)c1 8754732 GZTCOXYYDDGBFN-VWLOTQADSA-N 467.613 6.028 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccccc2Cl)CC1=O 8755256 NRTQUUASTPZYHO-HXUWFJFHSA-N 459.977 5.852 0 40 JKAB O=[S@](Cc1ccc(Cl)cc1)c1nnc(COc2cccc3ccccc23)n1-c1ccccc1 8763253 ZGADUZZUWWRMEL-XIFFEERXSA-N 473.985 5.961 0 40 JKAB CC(C)OC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)o1 8812546 AJIIJGWHVCIJKG-UHFFFAOYSA-N 453.564 5.330 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nnc(-c4cccs4)n3-c3ccccc3)[nH]c(=O)c2c1C 8826281 PMKFITDCBODYAA-CQSZACIVSA-N 465.629 5.764 0 40 JKAB CCCCOC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 8870353 WFGPKQURCWDOLB-UHFFFAOYSA-N 457.592 6.105 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)c1 8871408 WYAAXDKJOVJEBS-NRFANRHFSA-N 482.584 5.007 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3cccc(C)c3)CC2=O)cc1 8871470 FDQGHUUPNJDUIS-QHCPKHFHSA-N 453.586 6.033 0 40 JKAB COc1ccc(CCNc2oc(Cc3cccc4ccccc34)nc2P(=O)(OC)OC)cc1 8917188 KYWRUBYNWGTTBZ-UHFFFAOYSA-N 466.474 5.193 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(C)c(Cl)c4)o2)N3)C1 8919613 JKWRIUCCBSMEEU-MWTRTKDXSA-N 469.050 7.940 0 40 JKAB O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc2ccccc2c1 8923032 HNSBPUQAPYQTFA-MUUNZHRXSA-N 455.941 5.543 0 40 JKAB OCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9045371 PIGCVYVKHMANTH-LADGPHEKSA-N 465.347 5.063 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3nnc([C@@H](C)Oc4ccc(F)cc4)o3)n2)cc1 9049674 LXCRKMZKVKJELV-HUUCEWRRSA-N 498.605 6.154 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9119072 PMNRLSOMGSQDGA-UHFFFAOYSA-N 456.583 5.072 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc1OCC 9161414 OFCIBYKDGTUUIS-VWLOTQADSA-N 470.525 5.434 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1 9238181 GSROJXDNBSOYAM-GOTSBHOMSA-N 455.587 5.268 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 9304033 NIOVCJVIGPLNDE-DOMZBBRYSA-N 460.334 5.287 0 40 JKAB COc1cc2c(cc1NC(=O)CSc1ncnc3c1cnn3Cc1ccccc1)oc1ccccc12 9307211 SXYHFIKLOXTEQS-UHFFFAOYSA-N 495.564 5.513 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc2-c2ccccc2)cc1 9307464 DLSHFABHORHKRT-UHFFFAOYSA-N 472.614 6.187 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccccc2)n1-c1cccc(Cl)c1 9382909 OHDKIDZGBGRYPF-UHFFFAOYSA-N 465.003 5.638 0 40 JKAB COc1ccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(CC(C)C)[C@@H]2c2cccs2)cc1Cl 9432921 ZVEVUZGCZYQIMB-DHIUTWEWSA-N 469.006 5.986 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 9461525 GHRJGADKXZCCMY-UHFFFAOYSA-N 473.642 5.727 0 40 JKAB O=C(CSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2)Nc1ccccc1 9462386 XERGHXKZZLWLNY-UHFFFAOYSA-N 497.620 5.650 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2COC(C)(C)C3)cc1 9488244 ROPJBCBRWFCESD-UHFFFAOYSA-N 461.587 5.237 0 40 JKAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NC[C@H](c1cccs1)c1c[nH]c2ccccc12 9503653 ZYMHCFCGHNNCAW-RDPSFJRHSA-N 463.578 5.071 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 9510907 WTQNCSFAIBNSPA-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB COc1ccc(CCC(=O)Nc2c(C(=O)Nc3ccc4c(c3)OCCO4)oc3ccccc23)cc1 9518548 ZERFLRWBARNODY-UHFFFAOYSA-N 472.497 5.036 0 40 JKAB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)Nc1ccccc1-c1ccccc1 9549240 CIMAMNDCDYJOGR-QGZVFWFLSA-N 479.005 5.834 0 40 JKAB CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(Oc3ccc4c(c3)C(=O)NC4=O)c2)cc1 9581615 GMCKVSNZHOPXER-UHFFFAOYSA-N 458.514 5.068 0 40 JKAB CCOc1ccc(C(=O)c2ccccc2C(=O)OCc2nnc(-c3ccccc3)o2)cc1OCC 9633273 CAFNULWCDIEONP-UHFFFAOYSA-N 472.497 5.122 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(F)c1F 9671179 FDPURSLBGCCOOA-GFCCVEGCSA-N 489.910 5.519 0 40 JKAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9813454 PLWUPCCGYJFERO-UHFFFAOYSA-N 471.609 5.185 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1 10323980 XINOSLXWUWEBIT-UHFFFAOYSA-N 493.412 5.611 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)cc1 12040084 GSYKZKAIGOXITE-UHFFFAOYSA-N 476.554 5.057 0 40 JKAB Cc1ccc2nc3c(cc(C(=O)Nc4cccc5ccccc45)n3Cc3ccccc3)c(=O)n2c1 12421535 YXKMFBRCCVEBPI-UHFFFAOYSA-N 458.521 5.411 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)Cc1ccsc1)c1ccc(F)cc1 12483483 BCZTTWWHPFUZNS-RUZDIDTESA-N 450.579 5.653 0 40 JKAB CCn1c(SCc2coc(-c3cccs3)n2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12540593 VQVNHGRZFMVZHG-UHFFFAOYSA-N 488.660 5.240 0 40 JKAB Brc1ccc(SCc2nc(Nc3ccccc3)c3c4c(sc3n2)CCCC4)cc1 12565705 CROVLJUKGIFKSJ-UHFFFAOYSA-N 482.472 7.369 0 40 JKAB Nc1c(C(=O)c2cccs2)sc(Nc2ccccc2)c1C(=O)Nc1ccc(Cl)cc1 12583650 KAXGTPVSBMLFCR-UHFFFAOYSA-N 453.976 6.272 0 40 JKAB CC[C@@H]1CCCCN1C(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 12618668 RWHMXRMERLYYBB-LJQANCHMSA-N 481.390 5.612 0 40 JKAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 12660420 LUFYRSIYJXUVLZ-DEOSSOPVSA-N 455.982 5.568 0 40 JKAB COc1ccc(-c2nc(C(=O)Nc3nc(CN4C[C@H](C)C[C@@H](C)C4)cs3)cs2)cc1OC 12731389 KQBNDHJYVIXCKM-HUUCEWRRSA-N 472.636 5.014 0 40 JKAB COc1ccc2cc([C@H](C)C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)ccc2c1 12760607 PNMOOLRGLAKMEZ-INIZCTEOSA-N 472.994 5.029 0 40 JKAB CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2ccc3ncsc3c2)sc1C 12812853 CXFWHEWAUUSPBY-UHFFFAOYSA-N 451.573 5.127 0 40 JKAB COc1ccc(CC(=O)N(c2nc3ccccc3s2)c2ccccc2C(C)C)c(OC)c1OC 12922767 KKLCHLXOMMPFPT-UHFFFAOYSA-N 476.598 6.353 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)cc2C)c1OC 13026074 VBZWZOOWLUASNU-RUZDIDTESA-N 476.573 5.361 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4nc(C(C)(C)C)cs4)n12)CCCC3 13028094 OMGPNSUPDLJCID-UHFFFAOYSA-N 472.665 5.011 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](NCCC(C)C)c1ccccc1 13062627 WFOFKOTZDHXJJH-HSZRJFAPSA-N 450.604 5.907 0 40 JKAB Cc1sc2nc([C@@H](C)OC(=O)c3ccccc3Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C 13095197 RWIQVNOONMAQMG-CYBMUJFWSA-N 487.503 6.282 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)c1 13121405 GDDHATZDLYURHV-UHFFFAOYSA-N 498.674 5.002 0 40 JKAB COc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)COc1ccc(Cl)cc1Cl 13769999 AKIVTMSWXDDPBD-DQMJNTIXSA-N 464.389 5.276 0 40 JKAB O=C(Nc1nnc(COc2ccc(C3CCCCC3)cc2)s1)C12CC3CC(CC(C3)C1)C2 13798722 RHVOZFIVCPHZIS-UHFFFAOYSA-N 451.636 6.320 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 13841844 AKVSLLXBBHKKTL-UHFFFAOYSA-N 486.022 5.385 0 40 JKAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)c(C)c1 13942269 DCLUNADAKSTDKC-SANMLTNESA-N 478.386 5.116 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1 13945994 KXJCKAZQGMIMKY-ZDUSSCGKSA-N 466.832 5.608 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)N[C@H](C)CCc1ccccc1 13955482 STWUHWYPCCTZSM-OLILMLBXSA-N 465.597 5.549 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2Cl)c1 14153675 HUPZMRGIWZBNSM-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc2c(c1)OCCO2 14269373 ABWJSAGUDPIUDY-UHFFFAOYSA-N 465.918 5.046 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2 14274600 CQHKCOBULMJXKK-UHFFFAOYSA-N 486.637 6.188 0 40 JKAB O=C(c1ccco1)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 16010187 KBFHZQXKOZZMLG-TVXPCSCSSA-N 486.527 5.261 0 40 JKAB S=C(NCCCCCCCCCCCCNC(=S)Nc1ccccc1)Nc1ccccc1 16489910 DTWLDPPPXIXDLA-UHFFFAOYSA-N 470.752 6.861 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccccn2)cc1 16789529 WKEMSGPRBXUDAX-UHFFFAOYSA-N 485.491 5.088 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccccc2Cl)c1 17252235 HINLSHSEJPGBIM-UHFFFAOYSA-N 452.967 5.313 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 19856312 VTXSTMXGXVRKLD-UHFFFAOYSA-N 466.603 5.180 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 19868390 YRHROEUFHGLUJI-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 20034667 JRGZMGNPRNPQJQ-NHCUHLMSSA-N 466.603 5.128 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(OCCSc2ccccc2)cc1 20044643 WHUZNFIZGXTXMU-UHFFFAOYSA-N 458.048 6.174 0 40 JKAB CC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 20549782 LPIIKOGITYMZCS-KIZRIRGWSA-N 477.582 5.819 0 40 JKAB COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccccc2OC)cc1 21469144 YASOCHKBCNWEII-UHFFFAOYSA-N 485.569 5.602 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1ccc(OCc2ccccc2Cl)cc1 22110576 KJYGSFKFMDOFQP-UHFFFAOYSA-N 452.967 5.592 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2ccc(Cl)cc2)cc1 22346277 KINBQNABTZAJNU-LJQANCHMSA-N 487.021 5.038 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)C2CCCCC2)cc1 22536455 BPNGKBPMQCANTP-QFIPXVFZSA-N 486.678 5.211 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC(C)C)cc4)cc3n2)cc1 22564505 PMLLODUJRYECLI-UHFFFAOYSA-N 457.578 5.615 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)o2)cc1Cl 22707286 WHCKFBFBVNSWHZ-ACCUITESSA-N 470.981 7.837 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)cc(-c2nc3ccccc3o2)c1O 22708000 VZKRREVWUHVQCA-UHFFFAOYSA-N 472.353 5.942 0 40 JKAB Cc1cc(C)cc(NC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccccc2)c1 23126100 OOKVWIQQYIEBAB-UHFFFAOYSA-N 476.623 6.109 0 40 JKAB COc1ccc(-c2nn(CN(Cc3ccc(Br)cc3)C3CC3)c(=S)n2C)cc1 25478655 WBVYMYBPGBFGCT-UHFFFAOYSA-N 459.413 5.011 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)N1CCCCC1 26116882 PLLSQYYWVUPNCE-UHFFFAOYSA-N 493.865 5.796 0 40 JKAB Cc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2ncc(-c3ccccc3Cl)c2n1 27585602 GKMPQHZWPCPBRH-UHFFFAOYSA-N 498.030 5.712 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)cc1C 27824967 BRFQUXWWXRHRMM-UHFFFAOYSA-N 485.197 5.453 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c2ccccc2)cc1 30852538 HRVYUWVRHVPKQH-HHHXNRCGSA-N 470.594 5.340 0 40 JKAB CSc1ccccc1NC(=O)CN(C)C(=O)c1ccccc1OCc1ccc(Cl)cc1 31547949 WQCCEPMWNIRWNG-UHFFFAOYSA-N 454.979 5.352 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)COc3ccc4c(=O)c(-c5ccccc5)coc4c3)c2C)cc1 32957716 MJDMAGVMMUPCEV-UHFFFAOYSA-N 479.536 5.588 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Br)cc3)cc2s1)Nc1ccccc1 33000427 IRWGSZNDOKPBAC-UHFFFAOYSA-N 498.427 6.042 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 34657423 UXMXXYVAAVNPAM-SXWKCWPCSA-N 467.631 6.227 0 40 JKAB CCCCc1ccc(NC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)S2)cc1 35042742 YTDOOBCKUNYMDY-KOEQRZSOSA-N 477.029 7.344 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c(Cl)c1 35263692 HPRISEWJMQRLQV-UHFFFAOYSA-N 484.364 5.229 0 40 JKAB Cc1ccc(Nc2c(-c3cc(Br)ccc3O)nc3cnccn23)c(Br)c1 35616439 LWTGVNVGQBZSPO-UHFFFAOYSA-N 474.156 5.679 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)Cc4cccc5ccccc45)c3)o2)cc1 39762337 USDDYJLYMQXIPT-UHFFFAOYSA-N 478.508 5.332 0 40 JKAB O=C1C[C@@H](C(=O)Nc2cccc3ccccc23)c2c(nc(Nc3ccc(Cl)cc3Cl)[nH]c2=O)N1 40399525 BYIZKMUWVKQVTA-OAHLLOKOSA-N 494.338 5.038 0 40 JKAB O=C(NCc1cccc(Cn2cnc3ccccc32)c1)c1ccc(NC(=O)c2ccccc2)cc1 58063358 AEEIYNXSQYCEJH-UHFFFAOYSA-N 460.537 5.267 0 40 JKAB Cc1cccc(C(=O)N2CCCC2)c1NC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C 58309999 BSZCIQVHXAAXCK-VWLOTQADSA-N 467.573 5.029 0 40 JKAB CC(=O)C1=NN(c2cccc(C)c2)[C@@]2(C=CC(c3cc(C)ccc3C)=NN2c2ccccc2)S1 59121130 LUTPNTXAHUQNBY-NDEPHWFRSA-N 466.610 6.202 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1Br 59961044 XFGCXFVFLKSHSG-UHFFFAOYSA-N 489.416 5.844 0 40 JKAB OC1(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)[C@@H]4CCC2)CCCCCCCCCCC1 68705096 FZOPVTVVXFAMCT-WJOKGBTCSA-N 484.728 8.027 0 40 JKAB Cc1nnc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)s1 70666120 ADGQIWGQPJYIJI-JIANXNGTSA-N 489.726 5.192 0 40 JKAB biogenic CCOc1ccc(NC(=O)c2cn[nH]c2N2C(=O)C(O)=C(c3ccccc3)[C@H]2c2ccc(C)cc2)cc1 72332381 OTBPBNVEORHXOU-RUZDIDTESA-N 494.551 5.426 0 40 JKAB Cc1cccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3ccccc3F)C2)c1 89669296 VTHFWHGGJJHLCM-MUUNZHRXSA-N 492.985 7.753 0 40 JKAB O=C(O)CCC(=O)N1N=C2/C(=C\c3ccccc3Cl)CCC[C@@H]2[C@@H]1c1ccccc1Cl 89809497 ALXMPPFYNAVIHA-KFDXKQPRSA-N 457.357 5.981 0 40 JKAB O=C(CN1CCCCC1)Nc1ccc(-c2cc(-c3ccc(Cl)cc3)c3ccccc3n2)cc1 95945631 FUNYMPZJTAWYFR-UHFFFAOYSA-N 455.989 6.647 0 40 JKAB O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)c1ccccc1Oc1ccccc1 96398804 QMHJRYORRKZIER-HMMYKYKNSA-N 450.541 5.007 0 40 JKAB COc1ccc([C@H]2C=C(c3ccccc3O)Nc3nncn32)c(COc2ccc(Cl)cc2Cl)c1 100969303 HDJOWWHMRVYUHJ-JOCHJYFZSA-N 495.366 5.934 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1c1ccccc1C 102906142 BIJNJXGMFKUCCQ-MCEYFSPLSA-N 494.016 5.456 0 40 JKAB O=C(CN1CCCC[C@@H]1c1nc(-c2ccccc2)no1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 106186382 CFOCZRPOFOJOPI-NHCUHLMSSA-N 487.585 5.296 0 40 JKAB CSc1ccccc1NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 113963686 MTKVZENGTXHQDD-UHFFFAOYSA-N 454.617 5.244 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(Br)cc1)[C@@H]2O 118916171 SQSATFFWMCAYDW-ALUNSLKMSA-N 457.452 6.127 0 40 JKAB O=C(COC(=O)C(c1ccccc1)c1ccccc1)Nc1ccc(Br)c(Cl)c1 138592475 PLJQIHOYUJVDFN-UHFFFAOYSA-N 458.739 5.416 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2cccc3ccccc23)C1=O 214837325 ZBRRVXCJTHEUQC-HYARGMPZSA-N 482.399 6.628 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 222790359 PSAFLZOBCUYBID-HSZRJFAPSA-N 487.452 5.472 0 40 JKAB C[C@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222849592 CNXZGAIXBZTHCR-HXUWFJFHSA-N 454.998 5.143 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 223048230 NCMZGGKBQZWGDN-NTFVMDSBSA-N 496.676 6.934 0 40 JKAB CC[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223062336 HKTPSMIRSXFKRO-QVKFZJNVSA-N 483.461 5.294 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1 223133835 NJTYVWHQSQLXNC-HHHXNRCGSA-N 474.670 5.562 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1 223241169 XGGVLCIGMFFVEP-RBUKOAKNSA-N 489.454 5.283 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1 223244219 KJJWOJWXQQKIOU-IRXDYDNUSA-N 495.458 5.153 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 223324448 MENGXYCCJAZPCQ-HSZRJFAPSA-N 457.401 5.633 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1C(C)C 223389590 OQMWURBFYPFFQE-GOSISDBHSA-N 461.021 6.009 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 223421969 IZKQBQZVHPIPGA-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 223474620 QHUPLBGHAPVOTA-NEKDWFFYSA-N 491.075 6.136 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 223536790 HQDXJYOGGRGJNY-FQEVSTJZSA-N 493.431 5.377 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 223542247 AYLVPGUSMBANHX-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223749853 BTMUGEWJHKWZOE-FCHUYYIVSA-N 461.616 5.131 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1C 223908943 DITYEZSJHLGJRX-SVBPBHIXSA-N 467.642 5.732 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1NC(=O)C(C)C 224087589 YFUBNBBIOSDRBO-DNQXCXABSA-N 461.635 5.117 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 224187858 GWQYEARCYHBVJY-RUZDIDTESA-N 452.664 5.485 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 224356190 APYLKQCHBZNZQJ-DEOSSOPVSA-N 471.041 5.510 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 224446447 KWYVZFLXCPELTO-DHIUTWEWSA-N 484.383 6.965 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccc(C(C)(C)C)cc1 224521038 ZGJWARARSJACPO-UHFFFAOYSA-N 482.418 6.977 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1 224688417 CHLLZCVBMLSDFI-FQLXRVMXSA-N 494.664 7.276 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224730819 JDOJIDWUEQVCTD-MUUNZHRXSA-N 491.075 6.442 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224733418 KIUMPPZOYKBGBU-IBGZPJMESA-N 471.439 5.085 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(Cc2ccccc2Cl)CC1 224746480 RYUAVJDLZHUVPO-UHFFFAOYSA-N 459.040 5.335 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224756075 UESOBWFIXJCGRY-NDEPHWFRSA-N 488.628 5.019 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224795212 VUCAYXBMWTWZGZ-MHZLTWQESA-N 474.670 5.560 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2c(CC)cccc2CC)S(C)(=O)=O)cc1 224829230 OPDDVYGHPTZNCC-OAQYLSRUSA-N 472.695 5.724 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 224905178 NICNCLGTBMAGNK-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2-c2cccnc2)cc1Cl 224954006 CMZYPKYWFYCPJK-DNQXCXABSA-N 476.005 5.415 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224955376 VGKPLYSRXGZXGL-UHFFFAOYSA-N 477.314 5.430 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 224965616 ZLUKHJWQYLCWMY-UHFFFAOYSA-N 477.269 7.587 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 225036428 XHURDCWSFHYVJH-VWLOTQADSA-N 487.109 6.138 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 225272901 XMIWYCABDDVSGU-MSOLQXFVSA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225282110 HYYKZSLTFLKWRA-KBPBESRZSA-N 490.258 6.175 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 225317187 GOCYCQQJPFGLPT-HHHXNRCGSA-N 496.648 5.119 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1nccs1 225337444 OCNSAHFTKBRIMR-BJKOFHAPSA-N 489.670 5.910 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1 225352263 IZZBQBQKYJCDBB-IZLXSDGUSA-N 498.652 6.235 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1C1CCCC1 225502568 YWBCSTYAKKYZGP-IZZNHLLZSA-N 473.646 5.226 0 40 JKAB Cc1ccc(N(C)C(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1C 225863712 QJNOBLMSAQOLBC-UHFFFAOYSA-N 469.006 5.375 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C(F)(F)F)c2)c1 225941347 DYSNHCAEFAQTGC-UHFFFAOYSA-N 490.547 5.194 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 225984267 POTYBJOOYZKMCN-UHFFFAOYSA-N 463.386 5.308 0 40 JKAB CC1CCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NC3CCCCCC3)n2)CC1 226010288 GFHMITALYVCYPR-UHFFFAOYSA-N 464.683 5.242 0 40 JKAB NNc1nc2c(Br)cc(NC(=O)C(c3ccccc3)c3ccccc3)cc2s1 226311652 PLXHELJQXDHFKM-UHFFFAOYSA-N 453.365 5.115 0 40 JKAB C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)/C(=C\c3ccc(OC(F)(F)F)cc3)C[C@H]12 253505224 DAWZZEGVIPPTIP-GNNDQIBCSA-N 462.552 6.263 0 40 JKAB Cc1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)c2c(C)noc2n1 257294952 QWJWTSSZAYAXRR-QGZVFWFLSA-N 450.926 5.092 0 40 JKAB CN(Cc1ccccc1)C(=O)CC1(COc2ccc(F)cc2)CCN(C(=O)c2cccc(F)c2)CC1 257328270 XEXWRCWKYIXVLT-UHFFFAOYSA-N 492.566 5.315 0 40 JKAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NC(c1ccccc1)c1ccccc1 408561040 WFKJJRAWCQCHFC-UHFFFAOYSA-N 492.648 6.040 0 40 JKAB CC(=O)N(Cc1ccccc1OCc1ccccc1Cl)c1ccc(N2CCOCC2)c(C(=O)O)c1 408564711 FBNIVAIKAHHGBY-UHFFFAOYSA-N 494.975 5.007 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)c1 408596625 SGWJNNMJGVEQPZ-UHFFFAOYSA-N 485.824 5.702 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)CC1=O 408641995 LVOQBTIUNQTYSR-SFHVURJKSA-N 464.949 5.749 0 40 JKAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1Cl 408645133 HLNSNMAZDQTLEV-CALCHBBNSA-N 493.774 5.062 0 40 JKAB Cc1cccc2c(C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)cc(-c3ccc(Cl)cc3)nc12 408676834 DKUOEPITKZCFLS-UHFFFAOYSA-N 491.978 7.368 0 40 JKAB O=C(NCCSCc1ccco1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704192 KSKBEIQBSUOYFP-XMMPIXPASA-N 487.046 5.370 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccc(Cl)cc2)cc1 408922400 ALJWQLZCPUSLHV-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccccc3)N2[C@H]1c1cccc(Br)c1 408992244 SNTHQVNRALREGG-FQEVSTJZSA-N 455.377 5.744 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(C)c3)cc2Br)C1=O 409016491 UHNDFXGZMUWBRY-UGVMZYNRSA-N 490.419 6.180 0 40 JKAB CC(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409051420 CIQROTBSYBDHFW-FDYBNHDGSA-O 481.403 5.133 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O 409057501 GSKNNCDBMDOKAQ-XKZIYDEJSA-N 495.940 5.867 0 40 JKAB CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C)cc3)c(I)c2)C1=O 409105683 JCXUOIBWLXJUTI-WOJGMQOQSA-N 479.339 5.235 0 40 JKAB O=C(Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)N1CC[C@@H](c2ccccc2)C1 409140968 FZUJWHRRHOGKLZ-QGZVFWFLSA-N 468.538 5.118 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N1CCN(c2cccc(Cl)c2)CC1 409167941 PBSHQSRTKPJYGK-DQFUCLPLSA-N 498.070 6.599 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O 409170605 VQVKESNVCBCFLP-XKZIYDEJSA-N 480.973 5.955 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409175707 AOHPOKSYSZGYBH-ZYLGRSFDSA-N 496.960 7.908 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1c1cccc(Cl)c1 409202832 SZAMEXRKSOCTGZ-FSJBWODESA-N 462.933 6.723 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409324924 WLRDNLLEQMSNTJ-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 409365528 XYWPTLNQLTWOST-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409388332 CZYWPRITJRQTRK-LLVKDONJSA-N 482.216 5.340 0 40 JKAB COc1cccc(CC(=O)N2CCCCCCCCN(Cc3ccc(C)cc3)Cc3ccccc32)c1 643559205 QMWSQFXHIRTVAN-UHFFFAOYSA-N 484.684 6.936 0 40 JKAB O=S(=O)(Nc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)c1ccc(Br)cc1 1083102884 OENNBIKRMNJJEL-UHFFFAOYSA-N 487.202 6.136 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC[C@H]3CCCO3)Cc3ccccc31)N2CCC(C)C 2037942945 QUKCLLQXESFBBY-KWXIBIRDSA-N 497.724 5.390 0 40 JKAB COc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1Cl 654534 QZOCBCZTHDSLPB-UHFFFAOYSA-N 480.973 5.336 0 40 JKAB O=C(COc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1)Nc1ccccc1 664371 PEUYRIHPDIXWIG-NDEPHWFRSA-N 499.592 5.019 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Br 675299 FNAADBNOVUZYSD-UHFFFAOYSA-N 479.440 5.174 0 40 JKAB COc1ccc2cc(C)c3nnc(SCC(=O)Nc4ccc(Oc5ccccc5)cc4)n3c2c1 877263 QRLKTYFKIUTTHR-UHFFFAOYSA-N 470.554 5.723 0 40 JKAB O=C(COc1cccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)c1)Nc1ccc(F)cc1 1015420 BIQNULKFAHPORS-HHHXNRCGSA-N 467.500 5.614 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(C(=O)Cc2cccs2)c2ccccc2F)cc1 1354003 MSXFORLDPXNGQP-HHHXNRCGSA-N 488.584 5.529 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1C 1371080 ANLGCCUSTWXPRS-UHFFFAOYSA-N 489.959 5.761 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)c1C 1376466 VUYPFVHABVABNY-UHFFFAOYSA-N 465.648 5.689 0 40 JKAB C[C@H](CNc1nc(Nc2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1)N(C)C 1568008 FCIRGSSWYMPRJB-MRVPVSSYSA-N 458.608 5.111 0 40 JKAB Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN(CC(C)C)CC(C)C)c2cccc3ccccc23)cc1 1768811 LVXUKLFKPJUZJB-VWLOTQADSA-N 482.690 5.318 0 40 JKAB COc1ccccc1C(=O)Oc1ccc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc2c1 2093934 TYJMKDRUFYHQEU-UHFFFAOYSA-N 470.399 5.715 0 40 JKAB biogenic CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc2ccccc2oc1=O 2103343 JXDNXWDINRVRNC-UHFFFAOYSA-N 451.475 5.480 0 40 JKAB CCC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3c(C)c2oc1=O)C(=O)O 2120469 MLPCEGZRKGNKTO-NRFANRHFSA-N 481.932 5.388 0 40 JKAB biogenic CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(OC)cc3OC)sc2c1 2206988 DEEAZJCTNNBUIB-XMMPIXPASA-N 498.560 5.732 0 40 JKAB CCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1cc(OC)c(OC)c(OC)c1 2233012 PCSONKLYYBRECP-UXCMTWRGSA-N 498.560 5.919 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3ccc(Cl)cc3)c(=O)c(C)nn2-c2ccc(C)c(C)c2)cc1 2437316 ATHROAKNDQJCKE-UHFFFAOYSA-N 473.960 5.739 0 40 JKAB CC[C@H](C)c1ccc(C(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 2643429 HKJHGXNGVGNXJY-INIZCTEOSA-N 456.464 6.397 0 40 JKAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)c1ccc(Cl)cc1 2720062 FCIMEGLEKMOVGV-UHFFFAOYSA-N 493.835 5.272 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)cc1OC 2726510 TUUPOUXMNOTGTF-UHFFFAOYSA-N 477.561 5.319 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 2741731 GCKDGHJDEWRMKA-CYBMUJFWSA-N 476.063 7.196 0 40 JKAB CCOc1ccc(NC(=O)c2sc3nc4c(c(-c5ccccc5)c3c2N)C(=O)CC(C)(C)C4)cc1 2890637 CVWOQZTXXOALOL-UHFFFAOYSA-N 485.609 6.352 0 40 JKAB CC[C@@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)Nc1ccc2c(c1)OCO2 2969050 TXZZSBSMHJKFNB-JOCHJYFZSA-N 483.553 5.183 0 40 JKAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 3024958 HSJCAOTWRAUXNV-UHFFFAOYSA-N 480.483 5.308 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)Nc1ccccc1F 3283504 SXWXHCHAJWCPLW-UHFFFAOYSA-N 497.393 5.626 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2ccc(OC(F)F)cc2)nnc1-c1ccc(Cl)cc1 3285890 MLMNUJUOPOAHNO-UHFFFAOYSA-N 485.943 6.473 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 3643813 WAJAXXQHENRGBF-HXUWFJFHSA-N 461.543 5.307 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 4175767 IUKUFHLMGPNVIC-OCDQVXHZSA-N 450.575 5.864 0 40 JKAB CC/C(=C(\CC)c1ccc(OCCN(CC)CC)cc1)c1ccc(OCCN(CC)CC)cc1 4895999 LDSOWTPRMHWTOP-FLWNBWAVSA-N 466.710 6.859 0 40 JKAB CCOc1ccc(NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2)cc1 6090041 XKRYUYZWAYVBGM-UHFFFAOYSA-N 450.995 6.224 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2-c2ccccc2)cc1OC 6280536 OXUPIIHQXKZBTK-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB CCCCCCOc1ccc(-c2ccc(-c3noc(C4CCC(CCCCC)CC4)n3)cc2)cc1 6472067 MLWSBURUDCQDOQ-UHFFFAOYSA-N 474.689 9.217 0 40 JKAB Clc1ccc(N2N=C(c3ccc(Br)cc3)C[C@@H]2c2cccs2)c(Cl)c1 8397967 HGGRWXSSCWIOAI-GOSISDBHSA-N 452.204 7.173 0 40 JKAB Cc1ccc(C2=NN(c3nc(-c4ccc5ccccc5c4)cs3)[C@@H](c3ccc(Cl)cc3)C2)cc1 8405286 ISNGBGGAPQKYKW-MUUNZHRXSA-N 480.036 8.281 0 40 JKAB Cc1ccc2c(nc3s/c(=C/c4cc(Cl)ccc4OCc4c(F)cccc4Cl)c(=O)n32)c1C 8440859 JRJBISVJVMQUFN-SSDVNMTOSA-N 499.394 6.099 0 40 JKAB O=C(Nc1ccccc1)c1ccc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc1 8719658 YCEFFPREUCIYHU-UHFFFAOYSA-N 497.668 5.857 0 40 JKAB Cc1ccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)cc1 8752776 GYJYHSYNHUOMFR-XMMPIXPASA-N 467.613 6.341 0 40 JKAB CC(C)N(C(=O)Cn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21)c1ccccc1 8755997 FLXLZBMRKXFVKD-FQEVSTJZSA-N 470.548 5.138 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1cccc2c(Cl)cccc12 8832194 WDJMZVCZSQCVMB-UHFFFAOYSA-N 454.961 6.911 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(Br)cc1Cl 8832297 BUMSBQDQVKSOBX-ZZXKWVIFSA-N 471.565 7.321 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccccc1OC 8835313 RKJIZUCVDDMIIX-UHFFFAOYSA-N 475.570 5.762 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC 8846270 UOCHZGOGHJKHGT-AREMUKBSSA-N 484.552 5.429 0 40 JKAB COP(=O)(OC)c1nc(C(c2ccccc2)c2ccccc2)oc1NCc1ccc(C)cc1 8869131 ONFVNLUIINSKAA-UHFFFAOYSA-N 462.486 5.887 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)ccc3o2)cc1OC 8903983 NWHOXZMNPPANBC-UHFFFAOYSA-N 489.597 5.936 0 40 JKAB COc1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)c2c1 8915759 NRFABBOKIKWPRA-UHFFFAOYSA-N 474.582 5.493 0 40 JKAB CCOP(=O)(OCC)c1nc(Cc2cccc3ccccc23)oc1NCCc1ccc(OC)cc1 8917166 CUKGPMDCQUXQSM-UHFFFAOYSA-N 494.528 5.973 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)N1c2ccccc2C[C@@H]1C 8965746 PHZXSVCOYUJDAA-IRXDYDNUSA-N 476.005 5.441 0 40 JKAB CCOc1ccc(-c2nc(CSc3nnc(-c4ccco4)n3CC(C)C)cs2)cc1OC 9127969 XZLLFEZXTNIJGF-UHFFFAOYSA-N 470.620 6.017 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)c1c[nH]c2ccccc12 9128958 XTIPWGKUOHIFNH-KRWDZBQOSA-N 452.967 5.234 0 40 JKAB Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc3noc(-c4ccccc4)c3c2)c1Cl 9253158 YTOAAGMRQQRKMY-UHFFFAOYSA-N 456.285 5.301 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(Cl)c3)nnc2-c2ccncc2)cc1 9255432 FVVPNMIEBVEZOI-UHFFFAOYSA-N 479.993 5.285 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)cc1 9309494 QYBWDDAGKIOSAM-UHFFFAOYSA-N 477.033 6.498 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)c1ccccc1F 9319656 SJGJZFMTNNBLNV-UHFFFAOYSA-N 452.479 5.194 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N3CCC(NC(=O)c4ccccc4)CC3)cc12 9335813 BBYXVAMTWWBRLX-UHFFFAOYSA-N 493.032 5.143 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 9355569 NMUIIJGSBOWBFG-LBEKAKSKSA-N 497.425 8.448 0 40 JKAB COc1ccc(-n2nc3c(c2NC(=O)c2ccc(C(=O)c4ccccc4)cc2)CSC3)cc1 9363794 KPIMBMFYAJISAU-UHFFFAOYSA-N 455.539 5.111 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2cccc(OCc3ccccc3)c2)N1C[C@H]1CCCO1 9408951 VFIYEWMKCORNQF-SKCUWOTOSA-N 481.552 5.086 0 40 JKAB COc1ccc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2cc(C)ccc2C)cc1OC 9412008 BVBRWAWAEATLRJ-UHFFFAOYSA-N 456.542 5.318 0 40 JKAB COc1ccc(Br)cc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1cccs1)N1NC=NC1=N2 9487925 TXPJAGACERLFHL-FGZHOGPDSA-N 493.386 5.323 0 40 JKAB CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cccc(Cl)c1 9497093 FMMZVLQLEIBFBX-UHFFFAOYSA-N 487.757 5.390 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccc(F)cc1)c1ccc(OC(C)C)cc1)[C@H](C)c1ccc(Cl)cc1 9497189 SBZRWTHECJAYBU-PIKZIKFNSA-N 482.039 7.788 0 40 JKAB Cc1ccc(C(C)C)cc1C(=O)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 9594458 QIIXEMUMUXUKIC-MHZLTWQESA-N 492.413 5.888 0 40 JKAB Cc1cc(-c2nnc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@H]3CCCO3)o2)c(C)o1 9834222 VFARPCOMSRGNRY-QGZVFWFLSA-N 471.970 5.330 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(C)c1 9892758 NJSLRGBJGZNJJA-LJQANCHMSA-N 453.550 5.415 0 40 JKAB O=S(=O)(c1ccccc1)c1cnc2ccc(Cl)cc2c1N1CCN(Cc2ccccc2)CC1 9969315 IGBDYQFJDBZDFY-UHFFFAOYSA-N 478.017 5.043 0 40 JKAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3cccc(Cl)c3)o2)CC1 10010482 GULKJKYTYSJDLK-UHFFFAOYSA-N 458.345 5.174 0 40 JKAB Cc1cc(NC(=O)C2CC2)sc1C(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 10043030 BVAGCISPRJTYRL-UHFFFAOYSA-N 460.024 5.688 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)ccc1OCc1ccccc1 10059397 NAEDPYYTCYMCFF-DFBJGRDBSA-N 476.642 6.916 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 12371478 ACFGEGUNKPSTBY-VWLOTQADSA-N 483.395 6.306 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccccc3Br)n2Cc2ccccc2)c1 12496308 PABDCMFVNABIQX-UHFFFAOYSA-N 493.430 5.795 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c2ccccc2S1 12534903 ZJURXBXBFXQYLW-SFHVURJKSA-N 473.627 5.339 0 40 JKAB COc1ccc2nc(NC(=O)CSc3nc4ccccc4cc3CC3CCCC3)sc2c1 12635271 PKFVWEMELAMBHO-UHFFFAOYSA-N 463.628 6.317 0 40 JKAB COc1cc(-c2cc(C(=O)OCC(=O)c3c[nH]c4ccccc34)c3ccccc3n2)cc(OC)c1OC 12638998 JSAAWKQRDCMQHJ-UHFFFAOYSA-N 496.519 5.449 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)NC4CCCC4)c4ccccc4n3)ccc2c1 12652888 UEFHISMNEVMRDJ-UHFFFAOYSA-N 454.526 5.279 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1nnc(-c2cccs2)o1 12786997 JRQITAZOAGJFLF-LBPRGKRZSA-N 459.984 5.810 0 40 JKAB COc1ccc2cc(C(=O)Nc3nc(-c4cccs4)c(-c4cccs4)s3)c(C)nc2c1 12798390 GDHQYWPXMFWQAT-UHFFFAOYSA-N 463.609 6.718 0 40 JKAB Cc1ccc(C)c(NC(=O)Cc2nc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)o3)cs2)c1 12812889 SNMDTHLLYLNGFU-UHFFFAOYSA-N 492.670 6.581 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)CN(Cc4ccc(F)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12872577 NCFUWSZABGWMOM-HLADLETHSA-N 481.571 5.101 0 40 JKAB biogenic CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Oc1cc(C)c2ccccc2n1)c1ccnc2ccc(OC)cc12 12959298 XNLQXNDAUCSSKU-ZRFRYGESSA-N 467.613 6.341 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)c(C)n1-c1nccs1 13017175 OQODDNFTQDTOTL-UHFFFAOYSA-N 495.649 6.428 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1nsc(Cl)c1Cl)C1CCCC1 13027086 GULNDNIBCGMRRM-HXUWFJFHSA-N 498.451 6.164 0 40 JKAB C[C@@H]1CCCN(C(=O)CSc2nc(CCc3ccccc3)nc3sc4c(c23)CCCC4)C1 13027866 IWEGDWHCQIHWPT-GOSISDBHSA-N 465.688 5.706 0 40 JKAB CCc1nc(SCC(=O)N2c3ccccc3CCc3ccccc32)c2c(C)c(C)sc2n1 13027911 RQUKGTIYWSZUDC-UHFFFAOYSA-N 459.640 6.426 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nc2cc(Cl)cnc2[nH]1 13068329 IJRRYUNVUUMPBN-UHFFFAOYSA-N 479.008 5.309 0 40 JKAB COc1cccc(CC(=O)OCC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)c1 13097030 WGNFHYMJXSCACE-DEABNJLRSA-N 494.591 5.604 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)c1ccc(F)cc1 13145734 XXRXVETXKPGIJC-UHFFFAOYSA-N 482.378 5.870 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13498503 BDBALAWIYQCBSP-SANMLTNESA-N 486.664 5.410 0 40 JKAB CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)cc1 13552598 QIDNGTGUAXOPHK-GJZUVCINSA-N 499.394 6.652 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2ccc3nsnc3c2)n1-c1cccc(C(F)(F)F)c1 13563516 MMEKZQGYMQTBLD-PKNBQFBNSA-N 450.445 5.580 0 40 JKAB COc1ccccc1[C@@H]1c2c(oc3ccc(Br)cc3c2=O)C(=O)N1c1nc(C)cs1 13758666 IWXPWMSNAUSCNX-GOSISDBHSA-N 483.343 5.079 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 13813420 PWKSSDCACWBRAM-KDNSLJGTSA-N 467.015 5.220 0 40 JKAB CCc1c(-c2ccc(OC)cc2)nn(Cc2ccc(C(=O)OC)cc2)c1-c1ccc(OC)cc1 13960634 TWJARXIPGJHQLC-UHFFFAOYSA-N 456.542 5.632 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)cc1 13966656 VJYZHINCAHXTKG-UHFFFAOYSA-N 478.552 5.351 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)c(F)c1F 14274917 BAJJPGNPJVRSFF-UHFFFAOYSA-N 489.450 5.495 0 40 JKAB CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CCn2cnc3ccccc3c2=O)cc1 14682725 XIKIJWURBOEPSD-UHFFFAOYSA-N 497.473 5.635 0 40 JKAB Cc1cc(-c2cc(C(=O)N3CCCN(Cc4ccccc4)CC3)c3cnn(C(C)C)c3n2)c(C)s1 14857337 GTKYIAXQBXSQQS-UHFFFAOYSA-N 487.673 5.706 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 14980292 HFGSQOYIOKBQOW-BCWNICLQSA-N 472.710 6.060 0 40 JKAB biogenic,in-vitro COc1ccc(-c2nc(C)c(C(=O)Nc3ccc(Br)cc3F)s2)cc1OC 15581874 SZPPOYUKKCXIQF-UHFFFAOYSA-N 451.317 5.290 0 40 JKAB O=C(Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccc(Br)cc12)c1ccccc1 15729436 KRTQECASTTXBRH-UHFFFAOYSA-N 454.707 6.332 0 40 JKAB biogenic Cc1ccccc1CSc1ncc(Sc2ccccc2)c(C(=O)Nc2ccccc2F)n1 15860649 LSGCQWJVCNIUAA-UHFFFAOYSA-N 461.587 6.620 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@H]2c3ccccc3C=NN12 15987329 MDWKFJXQRZSVAR-FDCUTXSFSA-N 497.554 5.169 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(NC(=O)c4ccccc4)cc3)o2)cc1Cl 16346640 LGDNWPTVHIHCSH-JQIJEIRASA-N 456.929 6.813 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc2nn(-c3cccc4ccccc34)nc2cc1C 16362344 WAKYPPZTUGYSAR-UHFFFAOYSA-N 481.581 5.326 0 40 JKAB O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1ccc(Br)cc1 16401090 AVJQRJXNIFFVJN-UHFFFAOYSA-N 483.190 6.205 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4cc5ccccc5cc4OC)c3)nc2c1 16610783 IDYGULJBJTXVBS-SFHVURJKSA-N 450.538 7.422 0 40 JKAB O=C(CSc1ncc(-c2cccc(Br)c2)o1)Nc1ccc(Br)cc1 16841100 YZXBAVAGADDQAI-UHFFFAOYSA-N 468.170 5.597 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3Cl)CC2=O)cc1 16903456 OBPGHUONVXGLBF-RBBKRZOGSA-N 490.003 5.213 0 40 JKAB COc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1OC 17113394 XDMMNBCYVJHABI-UHFFFAOYSA-N 493.654 6.061 0 40 JKAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2cc(-c3ccccc3Cl)co2)c1 18191069 XVALKMXQCACHQQ-HSZRJFAPSA-N 491.935 5.136 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C1=Cc2ccccc2OC=C1 19809875 DWVTYNFIHAZJQE-UHFFFAOYSA-N 451.931 6.173 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(OCC(=O)O)c(-c3nc4ccccc4s3)c2)cc1 20157850 VOBXNJRARKECBK-UHFFFAOYSA-N 460.555 5.977 0 40 JKAB COc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1Cl 20234468 DMVKWWYCOJMQLD-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](CC(C)C)c3ccccc3)ccc2Cl)cc1C 20456143 POTNSEDBERTUOY-XMMPIXPASA-N 485.049 6.275 0 40 JKAB CCOc1cc([C@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)ccc1OC(C)C 20851428 KSEOQJWDTVKHTQ-GOSISDBHSA-N 454.364 6.262 0 40 JKAB CCN1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2c(NC(=O)c3ccco3)sc(C)c2C)CC1 21554778 FTMDXDHNHQAYHV-QFIPXVFZSA-N 491.579 5.956 0 40 JKAB CCOc1cc(CNCc2ccc(OC)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22076775 COYWXMHREXWWEQ-UHFFFAOYSA-N 480.819 6.923 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22276652 XFNPFFCCZUTCDH-UHFFFAOYSA-N 492.519 5.247 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1C 22747755 NTMCAMKBVWQXRW-UHFFFAOYSA-N 489.597 6.071 0 40 JKAB CCCOc1ccccc1-c1n[nH]c(SCC(=O)c2ccc(OC)c(Br)c2)n1 27645244 GGJXOTZXIKHMPD-UHFFFAOYSA-N 462.369 5.007 0 40 JKAB COc1ccc(-c2c3n4c(c(-c5ccc(F)cc5)nc4n2C(=S)Nc2ccccc2)CCCC3)cc1 28527674 UNXXKJNGMADPDH-UHFFFAOYSA-N 496.611 6.741 0 40 JKAB COc1ccc(/C(=C/c2ccc(OC(F)F)c(OC)c2)C(=O)OCc2c(C)noc2C)cc1OC 33375950 ZLCVLTSWMPGOJZ-ZDLGFXPLSA-N 489.471 5.203 0 40 JKAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Oc3ccc(C(=O)c4ccccc4)cc3)ccc2Cl)C1 33779375 RLBJCCLJFUDRTM-SFHVURJKSA-N 498.000 5.211 0 40 JKAB Cc1cc(O)cc2c1[C@H](c1ccccc1)[C@@H]1CCC[C@H]3[C@@H](c4ccccc4)NC(=S)N[C@]31O2 36044220 OSMMFDTVBGGXAE-BXJQHNNHSA-N 456.611 5.557 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)[C@@H]1CS[C@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 36170743 QHGYXYASOIMVTJ-FRGLQRNOSA-N 475.054 5.829 0 40 JKAB CN1C(=O)[C@]2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)c2cccc(Cl)c21 36357808 UTSYVUPNHPEXFZ-JOCHJYFZSA-N 473.337 5.025 0 40 JKAB COCc1cc(C)nc2oc([C@@H](c3ccccc3)c3ccc(C)o3)c(NC(=O)c3ccccc3)c12 36559022 WGIAUQHWDIFHBY-DEOSSOPVSA-N 466.537 6.617 0 40 JKAB O=C(c1ccc(COc2ccc(OC(F)(F)F)cc2)o1)N1CCC(O)(c2ccc(Cl)cc2)CC1 40282936 UHCPINNJKVLXRN-UHFFFAOYSA-N 495.881 5.534 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 44947247 TVJYNMBPZKHSLU-RUZDIDTESA-N 488.609 6.054 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 59433385 UWPLAYRXNGLOPT-QQNJPBSNSA-N 481.901 6.320 0 40 JKAB Ic1cc(-c2ccccc2)c(I)cc1-c1ccccc1 66322676 DBWNLYZBUNSDRL-UHFFFAOYSA-N 482.102 6.230 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4cccc(F)c4)ncc3S2(=O)=O)cc1 67260166 XVIIYPDDXFAGJD-UHFFFAOYSA-N 477.586 5.592 0 40 JKAB C[C@H](CCC(=O)Nc1nccs1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 70666165 YIFYRCSQRMPXAQ-IOJOMAJISA-N 474.711 5.489 0 40 JKAB biogenic Cc1c(CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 79191588 WPEHEVJHESFRGZ-WXVAWEFUSA-N 498.623 5.746 0 40 JKAB biogenic C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccsc1)CC(=O)O3 79191649 XRHQUVWGGSCSKX-DDRFLTIWSA-N 454.544 5.377 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(O)=C2[C@H]1c1ccccc1Cl 100991330 FODDKUWTGZMFIU-XDBZFTIUSA-N 491.418 7.954 0 40 JKAB CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102728901 RSYSVVPXMQQROL-DNVJHFABSA-N 467.352 5.607 0 40 JKAB C[C@H]1CCc2cc(F)cc3c(O)c(CCc4c(O)c5cc(F)cc6c5n(c4=O)[C@H](C)CC6)c(O)c1c23 106947441 RPGQPWPKHXVZDL-UONOGXRCSA-N 491.534 5.892 0 40 JKAB C[C@H](NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl)C12CC3CC(CC(C3)C1)C2 107896797 BJILMTQJEXJNOH-VAWJCMALSA-N 467.487 6.417 0 40 JKAB COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)[C@H]2[C@H]4CC[C@H](C4)[C@@H]2S3)cc1 170612721 XVOKGWXJRLXHDE-POTRIJSJSA-N 484.668 5.271 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1Cl 222641629 LXCKLIJTMQAFIF-HSZRJFAPSA-N 499.836 5.031 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)c(Br)c(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222771471 LHBOPJCCBVOWGY-LJQANCHMSA-N 489.454 5.085 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 222784016 ZQMZPQUYPNVLPG-QFIPXVFZSA-N 465.421 5.321 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 222821337 GUALBLFWIBCROC-VWLOTQADSA-N 499.438 5.375 0 40 JKAB Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)ccc1Cl 223013293 XVOYTDKUVPLPBI-OAHLLOKOSA-N 485.839 5.666 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 223135938 MKNQWUUAMSHVJX-JKSUJKDBSA-N 485.452 5.698 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 223180762 UOZDKHUVFUQGAD-SANMLTNESA-N 495.088 5.658 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1Cl 223248190 AOYCEOXYXILMQP-IAGOWNOFSA-N 479.846 5.367 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 223301494 XBTPYGOEMNRXFF-YWEHKCAJSA-N 456.630 5.401 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 223406662 NZJVOANHKIIFDV-OAQYLSRUSA-N 465.034 5.434 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 223421871 AJJTZFPBURGEJI-CUBQBAPOSA-N 472.629 5.237 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223434476 JBNCZNFKLWIEGV-GDLZYMKVSA-N 499.010 5.805 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccncc1 223487659 GFQDOQXQMPWURT-GOTSBHOMSA-N 468.611 5.050 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 223534768 SHXMBTZCORDINZ-QGZVFWFLSA-N 471.450 5.521 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccc(Br)cc2)cc1 223569726 JQVQFILJEZLSFM-UHFFFAOYSA-N 495.483 5.284 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(C)cc1 223583796 NLBPSADUBGZSBG-VWLOTQADSA-N 493.445 5.076 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2ccc(C)cc2)cc1 223738863 BUNXDGRWYOZFNC-UHFFFAOYSA-N 486.593 5.089 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223806851 IFUVZXIHNQPCIC-SFHVURJKSA-N 493.500 6.011 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 223818871 STXOBOZBJBENCB-HSZRJFAPSA-N 495.516 6.508 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 223973395 UVVGYNJVOBHKRZ-MRXNPFEDSA-N 491.415 5.131 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223989462 JZYWBHWIGHEOAG-RPBOFIJWSA-N 489.000 6.131 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 224147488 PASAIUKCBBVDJY-SSEXGKCCSA-N 484.684 6.217 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc2ccccc2c1Br 224168602 AQNWLEPLOIHISV-JOCHJYFZSA-N 497.433 5.233 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224209996 GIXXUZXEJIQFKU-QGZVFWFLSA-N 467.462 5.665 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224221833 XSROFYNBOPRROB-NRFANRHFSA-N 467.462 5.479 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224232787 UZXYNGDJODPZEZ-SFHVURJKSA-N 465.421 5.179 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224248767 FDZDPLHPVDGHQA-MHZLTWQESA-N 486.656 5.545 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 224331599 VMRHRELDPATMQW-HHHXNRCGSA-N 492.660 5.534 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 224356467 HNOTYLZEZSZBDU-RUZDIDTESA-N 481.011 5.576 0 40 JKAB COc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224425122 ITHNVLZVUFKDFV-KRWDZBQOSA-N 497.488 5.425 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 224455672 RBLRIMXKWWTBKI-VWLOTQADSA-N 483.439 5.702 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)ccc1Cl 224475088 QPAWIBYNAGBFPJ-ZEQRLZLVSA-N 479.436 6.665 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1cccc(Cl)c1 224489814 QHBRQPHJPLFFFR-UHFFFAOYSA-N 484.301 7.242 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 224530159 ULVRWWAMYLGHEC-DEOSSOPVSA-N 489.081 5.448 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 224551733 FHHCTTBIEXUBJT-QFIPXVFZSA-N 463.043 5.164 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1OCC 224638045 HQSINNJMYHXEFB-LJQANCHMSA-N 475.029 5.012 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2sccc2C)cc1 224658336 KPJBJFCEZBHDNO-BJKOFHAPSA-N 457.624 6.729 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1Cl 224705253 PTLCISZBNVYGSX-CQSZACIVSA-N 486.237 5.240 0 40 JKAB Cc1cccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224820144 FRGKQEUBDHJKQV-SANMLTNESA-N 481.011 5.495 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)c1 224832241 OMALOADLKAQPAC-UIOOFZCWSA-N 488.613 5.336 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224839726 YNPAEKHDPNIVAZ-NDEPHWFRSA-N 486.656 5.464 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 224881925 CVAUZTMSBYQDSP-KRWDZBQOSA-N 467.462 5.728 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1c(Cl)cccc1Cl 224929804 PVOMWGKHYSOPPN-UHFFFAOYSA-N 495.403 5.071 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)cc1Cl 224965164 OGMSRJHZYOVNNJ-DQEYMECFSA-N 475.017 6.020 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 225040898 WTPRTEZAPCCOQO-IRXDYDNUSA-N 495.845 5.122 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 225280488 BYLYINDLADDLHL-ROUUACIJSA-N 479.448 5.828 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 225307062 QDYSPVSWYVLAMM-LJAQVGFWSA-N 470.657 5.711 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1cccc2ccccc12 225377195 OSVVTBPXBDEGFJ-GDLZYMKVSA-N 470.657 6.071 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225578410 ZTEKLUWGHQDKNO-UHFFFAOYSA-N 489.871 6.048 0 40 JKAB C[C@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)C1 225579964 XIHDISQVFDCQFF-OYRHEFFESA-N 471.041 5.384 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 225594960 WDDZPVMCKYGEJI-SANMLTNESA-N 472.629 5.057 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 225729632 TZGKUMSJSYPTIW-HHHXNRCGSA-N 474.670 5.581 0 40 JKAB Cc1cc(N)cc(Br)c1NC(=O)c1ccc(-c2ccc(Br)cc2Cl)o1 226756355 FHSCYEYYBHJWTH-UHFFFAOYSA-N 484.575 6.268 0 40 JKAB COC(=O)C1=C(O)[C@@H](C)[C@@H]2CCC3=C(CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@]34C)[C@@]2(C)C1 253617195 NQSZYDLBIXCGJZ-QCLMTRGTSA-N 470.738 8.403 0 40 JKAB Clc1ccc(/C(=C\C=Nc2ccc(Br)cc2)Nc2ccc(Br)cc2)cc1 254392281 UUINMNKSFJBDOB-WPGSFSKCSA-N 490.626 7.721 0 40 JKAB CC(C)(C)OC(=O)N1CCC2(CC1)CO[C@H]1c3cccc(Br)c3OC(C)(C)[C@@H]1C2 257252782 JWDAPRISZRQBNH-AEFFLSMTSA-N 466.416 5.715 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccccc1F 408559214 YCRZXZMDFBIKNC-UHFFFAOYSA-N 459.315 5.226 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCC(=O)Nc2ccccc2)c(Cl)c1 408612543 SGFXLTJRQNEBGA-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)sc2c1CCC2 408630408 UCNISADDSWIFNY-UHFFFAOYSA-N 498.626 5.083 0 40 JKAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1 408654061 JMNGGFMGZAHTOB-JRSMBCBASA-N 484.390 5.038 0 40 JKAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 408670194 YONORFQFYZIKTK-YBGOQADZSA-N 494.588 5.058 0 40 JKAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)c1C 408675227 ARNOVFFRQLVUJC-RAWLKHAVSA-N 498.582 5.952 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408698577 OEZPSDBSDIQHGD-UHFFFAOYSA-N 496.156 6.939 0 40 JKAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccccc1-c1ccccc1 408701768 FMANSZMSRXZFJO-UHFFFAOYSA-N 464.587 5.035 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12 408719348 CKBUJGIFIQNDCC-OREYSHIXSA-N 496.006 6.364 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]23)cc1 408732939 UPTGQRXBWZAYHJ-CPPMQADQSA-N 499.950 5.179 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccc(Cl)cc2)c1 408970868 LMCOQDOJSBMNEC-UHFFFAOYSA-N 479.001 5.631 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCc1ccc(Cl)cc1 408988385 HTOZVNQJRVTLDX-UHFFFAOYSA-N 481.017 6.964 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]21 409000411 YTTCBNVALQIQPO-ISAVSCMOSA-N 459.973 6.914 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2ccccc2Cl)cc1 409067737 ZFWPUZOEOLVWGR-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(COc2c(C)cccc2C)o1 409153650 MKXGZOCNMJVLMO-UHFFFAOYSA-N 462.369 5.067 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1Br 409339928 ZXVDBQWDEXVAMJ-ODLFYWEKSA-N 489.391 5.140 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)c1C 409342287 BAMWOMSVTBQGBZ-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB O=C(Cn1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c2ccccc21)Nc1ccc2c(c1)OCO2 409359881 OACBHBSTTKDKRQ-WYMPLXKRSA-N 497.532 5.250 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C2=O)c1C 409360076 OSDIWRDAOVASEF-MTJSOVHGSA-N 450.491 5.378 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccc(Br)cc2)cc1 409369757 GCEDQMSWCWOHKL-OAQYLSRUSA-N 485.403 5.796 0 40 JKAB CCc1ccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409408511 DEMHGSJPTBUXAG-UHFFFAOYSA-N 496.698 5.111 0 40 JKAB O=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Cl)cc2)nc1CCc1ccccc1Br 585266728 OUMJAJJXQOGKDY-OAQYLSRUSA-N 486.797 5.717 0 40 JKAB CCCc1ccc(C[C@]2(C)CCc3cc(C(=O)N(CC(=O)O)Cc4ccc(C)cc4)ccc3O2)cc1 585267723 WKOXCVIDQACVCT-HKBQPEDESA-N 485.624 6.001 0 40 JKAB CC(C)(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccccc4)ccc3O2)cc1 585268292 ZABFXROAVJSVCB-HKBQPEDESA-N 485.624 6.038 0 40 JKAB Cc1c(C(=O)N2CCC(N3C[C@H](C)O[C@H](C)C3)CC2)cccc1-c1ccc(OC(F)(F)F)cc1 585294347 ZBYYNCHKRLJUSH-HDICACEKSA-N 476.539 5.274 0 40 JKAB CC(C)c1nccn1CCC(=O)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643557276 LVMAZHRPNQINKN-UHFFFAOYSA-N 464.654 5.523 0 40 JKAB CCCN1CCCCCCCN(C(=O)C[C@@H]2CCCCO2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583390 SFSRRPJGDXZVQC-YIOBJHAYSA-N 498.708 5.981 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NC(=O)c2cccc(Br)c2)cc1 855732 WVYZNLGBGZWBOE-UHFFFAOYSA-N 463.253 5.973 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)c(Br)c1 872541 GZUKUZJWCWMEKZ-UHFFFAOYSA-N 483.185 5.301 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)Cn3cnc4ccccc43)cc12 938495 CBFMNZFCSXFXEL-QFIPXVFZSA-N 483.568 5.214 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccc(F)cc1 1331560 NMEQIPCXKSUXAU-AREMUKBSSA-N 476.548 5.660 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1cccc(C)c1 1331978 RFIVANQTUYPRFG-SANMLTNESA-N 484.531 5.350 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(C(C)C)n12)CCCC4 1376460 JECCXPFPAGWLNI-UHFFFAOYSA-N 467.620 5.081 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl 1378296 QZPHRQURPVBHEB-HXUWFJFHSA-N 452.986 5.008 0 40 JKAB Cc1ccc(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(C)c1 1782985 SEKHUJIFIPUVDH-UHFFFAOYSA-N 461.005 6.973 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)C[C@@H](C(C)C)OC3 1820335 IKGPLDOVLZAKLG-FQEVSTJZSA-N 456.677 6.525 0 40 JKAB C[C@@H](C(=O)Nc1ccccc1)n1cnc2scc(-c3ccc(Br)cc3)c2c1=O 1980387 JKWUTWYHZHYMTN-ZDUSSCGKSA-N 454.349 5.087 0 40 JKAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(CC)cc(=O)oc2c1C 2094495 HLJJHURPLHCHKG-NRFANRHFSA-N 451.519 5.054 0 40 JKAB biogenic CCCCC[C@@H](C)NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12 2108129 RYNDDCOTNXNQCG-GOSISDBHSA-N 481.478 7.660 0 40 JKAB CC(=O)N(Cc1ccccc1OCc1ccc(Cl)cc1)c1cccc(-c2nc3ccccc3s2)c1 2138128 GWKIQPDAYNGPIN-UHFFFAOYSA-N 499.035 7.749 0 40 JKAB COc1ccccc1N1C(=O)c2ccccc2N[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12 2190414 WTIPUUDCFAOEER-GDLZYMKVSA-N 495.966 5.821 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(C)cc1 2221581 RRIQTFFKDCAWSK-UHFFFAOYSA-N 477.033 6.498 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(F)cc3)sc2c1 2354026 SNHDGKBGYUNUSW-OAQYLSRUSA-N 458.470 5.300 0 40 JKAB CCOC(=O)CCc1c(C)c2ccc(OCC(=O)c3ccc(-c4ccccc4)cc3)c(C)c2oc1=O 2367430 IIFXMBRKMWKZJL-UHFFFAOYSA-N 484.548 5.834 0 40 JKAB Cc1ccc(Cl)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc2nsnc12 2416491 YJZWPHXTJFKHGZ-UHFFFAOYSA-N 482.978 5.141 0 40 JKAB O=C(COc1ccccc1)Nc1nc2n(n1)[C@H](c1ccccc1)C[C@@H](c1ccc(Cl)cc1)N2 2427059 MDPFEIKSRYWGNJ-VXKWHMMOSA-N 459.937 5.095 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)(C)C)n2Cc2ccco2)cc1 2447572 ISBLGUGLTHCMMP-UHFFFAOYSA-N 460.603 5.923 0 40 JKAB COc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c2ccccc12 2525153 FVNIIPIYHHEXQA-UHFFFAOYSA-N 471.986 6.354 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2593082 FEWZJKJLPYYYBF-UXBLZVDNSA-N 469.393 7.239 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2704189 PDYYSTOWDYYKMR-RUZDIDTESA-N 455.510 5.260 0 40 JKAB COc1ccc2nc(NC(=O)CCCCC(=O)Nc3nc4ccc(OC)cc4s3)sc2c1 3069133 ZKOPIOCRDJAJBV-UHFFFAOYSA-N 470.576 5.061 0 40 JKAB Cc1ccc(C(F)(F)F)cc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O 3219688 AVSFGFZIIIJAEV-UHFFFAOYSA-N 488.918 6.341 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1OC 3224980 ZUBBCCTXIQYEHW-WYMLVPIESA-N 476.623 6.573 0 40 JKAB O=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)Nc1cc(Cl)cc(Cl)c1 3225525 WBGRPOXWBGHOJU-UHFFFAOYSA-N 457.524 5.514 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)NC2CCCCCC2)cc1 3272343 LAMFKVLKKXHUSM-ISLYRVAYSA-N 457.574 5.243 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)NCc3ccc(C)cc3)nnc2-c2cccc(OC)c2)cc1 3287056 WAMHYIHSXVOVAK-UHFFFAOYSA-N 488.613 5.059 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1cc(C)ccc1C 3325425 CZAUCRBBBAQJQC-UHFFFAOYSA-N 493.654 5.729 0 40 JKAB O=C(CCCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc(Br)cc1 3353557 USZSWRVCWZOGOV-UHFFFAOYSA-N 490.426 6.723 0 40 JKAB Cc1ccc(C)c(-n2c(COc3ccc(Cl)cc3Cl)nnc2S[C@@H](C)C(=O)NC2CC2)c1 3363533 NMHFKESFZPEAFI-HNNXBMFYSA-N 491.444 5.529 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)Nc1cc(Cl)ccc1Cl 3535642 JSNWBMIKTGHYHR-DZGCQCFKSA-N 478.401 5.002 0 40 JKAB CCCCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1OC 3636437 PFDQXNQMGSXOHE-VWLOTQADSA-N 494.613 5.268 0 40 JKAB Cc1ccc2c(c1)O[C@@](C)(c1ccc(C)cc1OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)CC2(C)C 3848541 MERJVGGRBFYUJM-FRXPANAUSA-N 476.613 6.306 0 40 JKAB biogenic CCOc1ccc2nc(Cl)c([C@H]3CC(c4ccccc4)=NN3C(=O)CCCC(=O)O)cc2c1 4112649 ZSEXKSGQCALTKW-JOCHJYFZSA-N 465.937 5.220 0 40 JKAB Cc1cc(OCC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@H]3[C@H]2c2cccs2)cc(C)c1Cl 8454891 VYWINYAFIZZWBR-LCLRXQSTSA-N 497.085 7.282 0 40 JKAB Cc1ccccc1-c1nc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)ns1 8590426 BKMSSBKEZCGWHO-UHFFFAOYSA-N 453.618 5.128 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCc3ncc(-c4ccc(Cl)cc4)o3)n2N)cc1 8704435 SFDPWJMCTLWVCD-UHFFFAOYSA-N 455.971 5.295 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(-c4ccccc4Br)o3)cs2)c1 8726673 BINVCGIOFDHZFA-UHFFFAOYSA-N 460.378 5.924 0 40 JKAB CN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c2cc(Br)ccc21 8738241 SAQUTYOPYFLNOC-UYRXBGFRSA-N 492.760 5.319 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)c(C)c1 8752693 ONZQLWDNZIRPKA-QHCPKHFHSA-N 480.612 5.615 0 40 JKAB C[C@]12C(=O)N(CCc3ccccc3)CC(=O)N1C[C@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 8789092 OOZJJFXGPWCNEH-BTYSJIOQSA-N 483.999 5.096 0 40 JKAB biogenic CCOc1ccc(-c2csc(-c3c(N)c(C(=O)c4ccc(C)cc4)n4ccccc34)n2)cc1 8844880 ICKXTDYQDJCCAP-UHFFFAOYSA-N 453.567 6.250 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)o1 8862272 RWPAMQVIPFGDBA-UHFFFAOYSA-N 461.543 5.215 0 40 JKAB CN(CCOc1ccc(-c2ccn(C(=O)c3cccc(C(F)(F)F)c3)n2)cc1)c1ccccn1 8925846 IAIZOWWHINVHFI-UHFFFAOYSA-N 466.463 5.168 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)cc1OC 9042882 WBKHRXICVGHAMI-UGGZBGRQSA-N 454.570 6.301 0 40 JKAB O=C(NCc1ccccc1)c1ccccc1OCc1nnc(-c2ccc(Br)cc2)o1 9056923 URZROGFTJIADNC-UHFFFAOYSA-N 464.319 5.008 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2)s1)N1N=C(c2cccs2)C[C@H]1c1ccco1 9111840 QMCMBRHTPPERLX-INIZCTEOSA-N 467.601 5.406 0 40 JKAB COc1ccccc1-c1nc2c(c(SCc3ccccc3)n1)Cc1c(CO)cnc(C)c1O2 9116179 DNJQDENEIOTSJK-UHFFFAOYSA-N 457.555 5.337 0 40 JKAB COc1cccc(NCc2nnc(S[C@@H](C)c3nnc(-c4ccccc4)o3)n2C2CCCCC2)c1 9204742 SPUIGPWXVZZHNL-SFHVURJKSA-N 490.633 6.307 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1Cl)c1c(ncn3nc(-c4cccnc4)nc13)O2 9234198 MRPSERQGZAGKMO-JOCHJYFZSA-N 491.942 5.620 0 40 JKAB C[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)Nc1nc(-c2ccccc2)cs1 9254430 HDTYMFFATSDLGU-VIFPVBQESA-N 456.738 5.349 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1ccccc1)c1c(ncn3nc(-c4ccncc4)nc13)O2 9266635 RBFPMEPWBMDNII-QFIPXVFZSA-N 491.942 5.620 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CC(=O)Nc1cccc(C(F)(F)F)c1 9288490 LPGAWFCQZDOBSH-XMMPIXPASA-N 463.459 5.679 0 40 JKAB CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 9346183 NTBPQYPGQMEMBE-LOSJGSFVSA-N 484.650 6.590 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2nc3ccccc3n2CCOc2ccc(Br)cc2)cc1 9380654 KXTFHZFWVYINSK-UHFFFAOYSA-N 492.417 6.428 0 40 JKAB COc1ccc([C@H]2CC(=O)N(CC(=O)Nc3ccc(F)cc3F)c3ccccc3S2)cc1 9414488 PLODJYHYKVVMGT-JOCHJYFZSA-N 454.498 5.182 0 40 JKAB C[C@@H](c1nnc(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)n1-c1ccc(F)cc1)N(C)C 9468529 OBWPGRKHPZUTCR-IBGZPJMESA-N 496.656 5.140 0 40 JKAB Cc1ccc(C)c(Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3c4c(sc32)CCCCC4)c1 9615501 MEAKOYCCDIFGJS-UHFFFAOYSA-N 458.627 5.765 0 40 JKAB Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1ccc(Cl)cc1C 9668863 YLBLBQVCORODSQ-UHFFFAOYSA-N 482.030 6.126 0 40 JKAB O=C(CSc1nnc2sc3ccccc3n12)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 9714054 VBHBQAQVVVABFG-SFHVURJKSA-N 499.577 5.753 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc2n(Cc3ccc(C)cc3)c(=O)c3ccccc3n12 9715989 HWGKWNIEAMRTAV-UHFFFAOYSA-N 498.608 5.295 0 40 JKAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1nc2ccccc2s1 9754589 LCPRNKJBNLPQJU-HNNXBMFYSA-N 486.644 5.374 0 40 JKAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 9823214 QWMHRVMCUUDNSI-OAHLLOKOSA-N 450.612 5.093 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1N1CCCCC1)c1ccc(Cl)cc1 9858072 HSYSZEZAHYENEZ-UHFFFAOYSA-N 494.020 5.818 0 40 JKAB O=C(CNC(=O)c1cccs1)O[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 9883497 AUHXMDXCBZQHBT-IBGZPJMESA-N 496.894 5.073 0 40 JKAB COc1cccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(C)=O)c1 10059056 QYMWIOQRMBMPRO-XMMPIXPASA-N 471.944 5.555 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc2Cl)c1 10112014 LVTXFWYUDANESK-LJQANCHMSA-N 499.076 6.546 0 40 JKAB O=C(Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12)c1cc(-c2ccc(Cl)cc2)on1 11915757 XFUJCOFNESVOFC-UHFFFAOYSA-N 460.848 6.364 0 40 JKAB O[C@@H](COCc1ccccc1)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 12536638 BASPVHVBGILMKV-QHCPKHFHSA-N 466.006 5.181 0 40 JKAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)c2cccc(Cl)c2)cc1 12645506 XKQXSZHMDPMZDY-UHFFFAOYSA-N 460.917 5.061 0 40 JKAB CCOC(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)n2CC 12657967 TZMJBVQGTSOADC-LBPRGKRZSA-N 499.942 6.024 0 40 JKAB C[C@H](OC(=O)/C=C/c1cccc2cccnc12)C(=O)Nc1ccc(OCc2ccccc2)cc1 12823358 WQWTUTBZOSPHME-KZFLWGQDSA-N 452.510 5.397 0 40 JKAB COc1cc(OC)c(NC(=O)[C@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)cc1Cl 12927997 PACLPUSPJRYGOS-INIZCTEOSA-N 482.964 5.010 0 40 JKAB O=C(NC1CCCC1)[C@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C2CCCCC2)cc1 13025366 CIASVXIEMRLUDE-MHZLTWQESA-N 471.601 6.169 0 40 JKAB CC[C@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(=S)n(CN(C)Cc4ccccc4)nc23)cc1 13070696 LJXSSDBPTHNSNP-FQEVSTJZSA-N 483.641 5.772 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)NC[C@@H](c1cccs1)c1c[nH]c2ccccc12 13134392 ZBARCIUBLYUZPH-AREMUKBSSA-N 450.607 6.700 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 13498243 SHFUDRGJDFTCBJ-RUZDIDTESA-N 450.579 5.571 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)CCCCCNC(=O)OCc3ccccc3)c(Cl)cc12 13514588 BBGDRYOPGSZCMI-UHFFFAOYSA-N 485.964 5.791 0 40 JKAB COc1ccc(NC(=O)c2cc3cc(N(Cc4ccc(C)cc4)S(C)(=O)=O)ccc3s2)cc1 13584215 PRCCJMZDPIXZHG-UHFFFAOYSA-N 480.611 5.437 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2CC)cc1 13842235 MGPITDTWYKGOLC-UHFFFAOYSA-N 465.406 5.477 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1cc2cccc(OC)c2o1 13880404 GLRMANAXXAYUPE-UHFFFAOYSA-N 458.543 5.604 0 40 JKAB CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccc(Br)cc32)cc1 13940406 ZJXYRGKRUKGICX-MHZLTWQESA-N 492.413 5.636 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1nc(-c2cccc3ccccc23)cs1 14274335 LAIOEFVJUMIPBC-UHFFFAOYSA-N 488.421 6.406 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)c(Cl)c1 14277105 YQKNUPAVABHEKW-UHFFFAOYSA-N 497.039 5.237 0 40 JKAB CC1(C)C[C@](C)(c2ccccc2)c2cccc3c2N1C(=O)[C@]31SCC(=O)N1c1ccc(F)cc1 14671836 RNHLIPJSNDVXNT-VSGBNLITSA-N 472.585 5.593 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(NCCc4cccs4)s3)cs2)cc1OC 14703817 MUZQLECMMJJASD-UHFFFAOYSA-N 476.674 5.687 0 40 JKAB CCCc1sc(NC(=O)c2cccc(Br)c2)nc1-c1ccc(Cl)cc1Cl 15229441 VPOGOQKNWNOIJY-UHFFFAOYSA-N 470.219 7.084 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccc2c3c(cccc13)CC2 16431658 ANWARNRETWNFQW-UHFFFAOYSA-N 459.332 7.306 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)cc4OC)cc3n2)c(C)c1 16678413 HQMXKHDIEDWBEH-UHFFFAOYSA-N 473.577 5.153 0 40 JKAB O=c1[nH]c(CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)nc2c1oc1ccccc12 16680213 SXXZFYYRBLYKOH-UHFFFAOYSA-N 491.476 5.455 0 40 JKAB COc1ccc([C@H](CNC(=O)CSc2ccc(C(F)(F)F)cn2)c2c[nH]c3ccccc23)cc1 19193395 XTWBFGJYSKJMJY-FQEVSTJZSA-N 485.531 5.631 0 40 JKAB CCN(CC)C(=S)S[C@H]1C(=O)c2cc(Br)ccc2O[C@@H]1c1ccccc1 19202393 ZNYNAFPXZUUXLD-MOPGFXCFSA-N 450.423 5.494 0 40 JKAB COc1ccc2cc(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 19445975 MBDUXQUNTFFCDU-VWLOTQADSA-N 490.608 5.021 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(C)c(C)c2)cc1 20106319 WEZGTTVWYLNRSC-MHZLTWQESA-N 478.658 5.711 0 40 JKAB O=c1[nH]c(CSc2nnc(Nc3cccc(Br)c3)s2)nc2sc3c(c12)CCC3 21734638 GHQFRNAOVKDVDD-UHFFFAOYSA-N 492.449 5.123 0 40 JKAB Cc1ccccc1NC(=O)[C@@H](C)SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12 21937412 JPIAXEIRIAZYIW-VGSWGCGISA-N 454.555 5.087 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1)c1ccc(OC)cc1 22345309 ARSHQBLXTVGMRH-VWLOTQADSA-N 498.670 5.188 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4cccc(C)c4)cc3)nc2c1 22709665 IZKRRBRAODSSJE-SFHVURJKSA-N 473.598 6.209 0 40 JKAB CCOc1cccc(-c2cc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)c3ccccc3n2)c1 22716247 QFXMNWLJBDTJJU-UHFFFAOYSA-N 479.580 5.466 0 40 JKAB NC(=O)c1c(NC(=O)c2cc(Cl)sc2Cl)sc2c1CCN(Cc1ccccc1)C2 23153816 PUOIVQZNWGRNFU-UHFFFAOYSA-N 466.415 5.026 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 23534477 BYPDUWQNKAMWKB-WOJBJXKFSA-N 475.589 5.016 0 40 JKAB Clc1ccc([C@@H](c2ccccc2Cl)n2nnnc2C2(N3CCOCC3)CCCCC2)cc1 25178097 XBYBUGVPTVRUCB-QFIPXVFZSA-N 472.420 5.109 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3cccc(Cn4ccnc4)c3)[C@H]2c2cccs2)cc1 25178701 XXCYYCFOKYREBU-DHLKQENFSA-N 456.571 5.034 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccc(Cl)cc3)nc2C(=O)Nc2ccccc2)cc1 28292360 JENQNUOUSVDTGD-UHFFFAOYSA-N 478.042 7.134 0 40 JKAB Cc1ccc(-c2nc(-c3ccccc3)cn2-c2sc(-c3ccccc3)nc2-c2ccccc2)cc1 28405782 NKQUPWVVLPMSSC-UHFFFAOYSA-N 469.613 8.305 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](CC(C)C)c3ccccc3)cc2Cl)cc1 30859882 DKLMKZNPLCWMJB-XMMPIXPASA-N 471.022 5.966 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C(C3CCCCC3)C[C@]2(O)C(F)(F)F)cc1 32100814 DIVFFINKSWOGPY-SANMLTNESA-N 488.550 5.811 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCC)c(OC)c2)c1 32115220 MLKOEQKBIFGQPW-UHFFFAOYSA-N 457.596 5.130 0 40 JKAB Cc1cc2occ(CC(=O)NCc3nnc4c(Cl)cc(C(F)(F)F)cn34)c2cc1C(C)C 32841785 DCDSLQVZYPTYMZ-UHFFFAOYSA-N 464.875 5.438 0 40 JKAB Cc1ccc(C)c(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)c1 33018288 KNNFTYJUOSBKOQ-UHFFFAOYSA-N 476.627 6.596 0 40 JKAB O=C(Nc1ccc(OCc2cc(=O)n3cc(Cl)ccc3n2)cc1)Nc1cccc(C(F)(F)F)c1 33068299 IOSZBJGTIGRXEN-UHFFFAOYSA-N 488.853 5.590 0 40 JKAB O=C1/C(=C/c2ccco2)N=C(SCc2cccc3ccccc23)N1c1ccc(OC(F)F)cc1 33497336 FBKKXMPRPPZAJH-HAHDFKILSA-N 476.504 6.711 0 40 JKAB O=C1S/C(=C\c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1ccc(Br)cc1 38175997 BXKZNJYQGGFLMK-IDUWFGFVSA-N 492.192 5.929 0 40 JKAB O=C(Cc1c(F)cccc1Cl)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 40050324 OIEOXELNMBCXRG-UHFFFAOYSA-N 450.941 5.127 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)S/C2=C\c2ccc(OC)c(OC)c2)cc1 54201170 NZMDLVPLMPEWNY-DGMIEQENSA-N 499.592 6.170 0 40 JKAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c1 57313411 ZNNXCQLSLKKIIA-UHFFFAOYSA-N 488.371 5.044 0 40 JKAB O=C(c1cccc2c(Cl)cccc12)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317272 BFPHFBAWPMXQDL-UHFFFAOYSA-N 457.254 5.665 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nc3ccsc3c2=O)ccc1F 57489508 IXKGOEFROWBUJG-UHFFFAOYSA-N 467.591 5.749 0 40 JKAB O=c1c2c3c(sc2nc(SCCOc2cccc4ccccc24)n1-c1ccccc1)CCCC3 59182414 OYINRYGYLFNFTL-UHFFFAOYSA-N 484.646 6.650 0 40 JKAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5OC)oc4C)ccn3n2)cc1Cl 64774976 GNPYNUNAIOKVOO-UHFFFAOYSA-N 490.947 5.235 0 40 JKAB COc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1OCc1ccccc1 89465962 WWDFYDWAQQLNIT-MOSHPQCFSA-N 464.315 5.381 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCCCN1Cc1nc2cc(C(F)(F)F)ccc2o1 89662081 KZIRRLBFCRHIIN-QZTJIDSGSA-N 453.505 5.601 0 40 JKAB O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)NCc1ccccc1Cl 96193983 RQIOUMOCKHFILQ-UHFFFAOYSA-N 473.676 5.119 0 40 JKAB CCCCOc1ccc(Br)cc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)OCC 96288447 SZMBRQTXTWWHEB-NRFANRHFSA-N 489.435 5.121 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cs1 96634996 OSVMZZQDKBCWLT-VCHYOVAHSA-N 458.326 5.479 0 40 JKAB CCOc1ccc(/N=c2/ssc3c2-c2cc(C)ccc2N(C(=O)c2ccco2)C3(C)C)cc1 100115394 OEVMCIOTZGRYDA-SOYKGTTHSA-N 476.623 6.905 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccccc4Cl)C3=C(O)C2)cc1 101386641 HQRDKZBRMJUWBT-GDJIYFAZSA-N 472.972 6.919 0 40 JKAB Cc1ccc(-c2ccc(OC(=O)c3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@H]7C[C@H]67)[C@@H]5C4=O)cc3)c(C)c2)cc1 102139735 IMVRINWBGBJPJH-WYZVHXCHSA-N 489.571 5.747 0 40 JKAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2Cl)=N[C@@H]1c1ccc(Cl)cc1 103828465 LTPDTJUVNPSZLH-HXUWFJFHSA-N 478.401 5.203 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1OCc1ccccc1Cl 106971916 CFDAUJYEAMJQGR-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB CCOP(=O)(OCC)[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O 118924055 PAGAUXDBGHRKRS-DMQFDWFSSA-N 452.572 5.760 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1 139131405 ZPIRAOSEEVXPRC-UHFFFAOYSA-N 466.921 5.341 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222539087 FMHAWKKIBMKSEE-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222581170 HZTMWCXMYGSCJG-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Cl)cc(Br)c3OC)N21 222688673 HIJZZNUBRUWUKJ-AFAVFJNCSA-N 452.805 5.486 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223013134 MHMFSWBFPMOKEP-QGZVFWFLSA-N 493.475 6.002 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 223065477 NOMCRCJQQYZYQN-RBUKOAKNSA-N 452.982 5.204 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223079328 LOKABAKJZWFYBE-FQEVSTJZSA-N 452.639 5.257 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 223220623 DEUICSYDEJZZSH-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 223290880 WUJAGWVUNCPDOO-UFHPHHKVSA-N 472.629 5.400 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1 223321075 RDZFWQGXLNWWID-RBJSKKJNSA-N 456.630 5.482 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223357566 YNGNCZSOOAGIQE-FQEVSTJZSA-N 471.812 5.359 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 223375303 PLGVHTNNHHUGIY-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 223425055 DQJHJULHGGEZAS-AMGIVPHBSA-N 460.593 5.231 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 223433643 JBRVXSMXJLLABZ-UFHPHHKVSA-N 456.630 5.482 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223743824 OYJSFUWCPLBRHA-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 223963390 OYHWCANFYAMFOF-SFHVURJKSA-N 477.432 5.629 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224010529 QZSIEMNRHVZBNZ-SANMLTNESA-N 493.047 5.502 0 40 JKAB COc1ccccc1Oc1ccc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)cn1 224019040 WGZDFUCOXQACIV-UHFFFAOYSA-N 484.021 5.571 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1C 224064440 BMRPQPQVYAQZCW-HHHXNRCGSA-N 472.629 5.157 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1 224096231 NBHKQYLWUFNWGU-GDLZYMKVSA-N 486.656 5.629 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(Cl)cccc1Cl 224110042 OILDZQMFMITFJM-SANMLTNESA-N 497.466 6.011 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224196416 UJXSCJFEIMDXQU-BJKOFHAPSA-N 462.981 6.150 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 224326532 MBIUQWQHDWASIA-HSZRJFAPSA-N 459.055 5.439 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 224384779 SUUYQONRURVRBG-GOSISDBHSA-N 479.448 5.685 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224421449 UAEDEJBVKQINDM-SANMLTNESA-N 476.592 5.068 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cccc(OC)c3)o2)c1 224553153 WBDHTVLGIMHRMY-DQEYMECFSA-N 485.565 5.314 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)c(OC)c1 224818163 BLGCOOLWKRQNHG-RPBOFIJWSA-N 489.622 6.020 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)c2C)cc1 224883498 QSIVYFGCBOGIGD-UHFFFAOYSA-N 499.017 5.528 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Cl)cc3C(F)(F)F)o2)c1 224904554 DZVRBEJXJWJYDB-UHFFFAOYSA-N 472.850 6.942 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)Nc1ccccc1 224927782 ZJLCSDFPHBCTPL-UHFFFAOYSA-N 496.639 5.192 0 40 JKAB COc1ccccc1N(CCCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 224948413 RCXZRJBAUXIOHY-UHFFFAOYSA-N 496.673 5.348 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1C 225166773 DZNYBWKWANBACK-KAYWLYCHSA-N 497.624 5.412 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 225210571 PJSNAQFGURPNCR-XMMPIXPASA-N 475.004 5.423 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 225306938 UDZFODZSBAGULG-IRXDYDNUSA-N 495.447 5.275 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(CC)cc1 225307809 ZOLQHZYPKSOUOM-GDLZYMKVSA-N 486.656 5.493 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225454064 YBXLEARIACEEOB-ZWKOTPCHSA-N 481.489 5.601 0 40 JKAB C[C@@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCC3)cc2)C1 225526680 AUSDMFCENYVUGH-OAQYLSRUSA-N 455.042 6.291 0 40 JKAB C[C@@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1 225529564 ZODCUSADZSWFQN-HXUWFJFHSA-N 489.487 7.087 0 40 JKAB Cc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCCCCC4)cc3)CCOCC2)cc1 225569509 GNWXZQZOAUYDRU-UHFFFAOYSA-N 450.623 5.327 0 40 JKAB O=C(Nc1nnc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)s1)c1ccccc1 225592969 MZGVSNDIWBZDKE-UHFFFAOYSA-N 486.962 5.037 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 225668861 OYZROSLSHPKVIQ-KKSFZXQISA-N 467.462 5.808 0 40 JKAB S=C(NCc1ccccc1Cl)Nc1nc(N2CCCCC2)cc(N2Cc3ccccc3C2)n1 225936961 FVBPUXVPQJULSJ-UHFFFAOYSA-N 479.053 5.127 0 40 JKAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2c(F)cccc2F)C1)N1CCCCC1 257245449 IPONWYZDMRHVOU-SANMLTNESA-N 490.978 5.322 0 40 JKAB CC(C)n1cnc2cc(C(=O)N3CCC[C@@H](c4cccc(-c5cccc(Cl)c5)n4)C3)ccc21 257257829 KRFZEWMRWHDMOS-OAQYLSRUSA-N 458.993 6.352 0 40 JKAB O=C(O)c1cnc(N2CCC[C@H]2c2ccc(Br)cc2)nc1CCc1ccc(F)cc1 257278249 OBMPRQFZLIWJTP-NRFANRHFSA-N 470.342 5.203 0 40 JKAB O=C1C[C@H](c2ccc(Cl)cc2)[C@H]2[C@@H](NCc3ccncc3)CCC[C@H]2N1CCc1ccccc1 257294320 QTOHNENFWUEYTG-LEZVCQOQSA-N 474.048 5.621 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccc(Oc3ccccc3)cc2)cc1 408543565 FKLBDMCKMBAWFI-UHFFFAOYSA-N 490.556 5.760 0 40 JKAB Cc1c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1 408549993 CLDDCHPHMBTMDD-OEAKJJBVSA-N 494.016 5.310 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3cc(Cl)ccc3C)c(Cl)c2)cc1Cl 408553646 BEPAFSXZQMMIIR-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(Cl)cc2)c1 408576361 GPSULKRWAMTBQA-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)Cc2c(Cl)cccc2Cl)cc1 408607202 IYCDCODGMJMPKC-UHFFFAOYSA-N 497.488 5.722 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1OC 408639751 YNVFSUAPLNNUIX-UHFFFAOYSA-N 487.887 5.081 0 40 JKAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)cc1 408645921 NMSDTNASNBFBCS-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccccc5C)cc4)cc3)C(=O)[C@H]2C1 408675211 APCLOZZZBDUCKL-RPBOFIJWSA-N 466.537 5.885 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(NC(=O)c4ccccc4)cc3)C(=O)[C@@H]2C1 408685791 RMYPDHVTYFSSFY-ISKFKSNPSA-N 479.536 5.037 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 408695940 VXLHJVGFNPCQND-NRFANRHFSA-N 476.957 5.384 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccc(-c3ccccc3)cc2)cc1 408726673 SMALRUHXXQTVIE-UHFFFAOYSA-N 497.520 7.786 0 40 JKAB Cc1cccc(Cn2c(C)c(/C=C3\S[C](Nc4ccc(Cl)cc4C)NC3=O)c3ccccc32)c1 408812545 WUXDPSASMVNNKN-UHFFFAOYSA-N 487.048 7.031 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O 408819477 XICAMHULDLJNQQ-CLMLNVHFSA-N 452.600 5.170 0 40 JKAB Cc1ccc(N(C)C(=S)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1C 408975603 BCLQBNMYFNQFGQ-UHFFFAOYSA-N 476.609 6.204 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1 408991079 YYZZJZSEQRMAEL-RGVLZGJSSA-N 482.717 5.666 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)ccc1OCc1ccc(Br)cc1 409023562 GVYLMCMYIBOCNF-YBFXNURJSA-N 462.365 5.481 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)Cc2cccc(C)c2)cc1 409063133 HPWCPAGCFCWYJR-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB Fc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccc(Cl)cc2)cc1 409099502 NVDUHPUHQSIQOC-UHFFFAOYSA-N 474.786 6.782 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(I)c1OCc1ccc(F)cc1 409109827 MDCAXUKDSRKENA-UHFFFAOYSA-N 491.344 6.247 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cc(C)cc(C)c3)n(-c3ccccc3)c(=O)c2c1C 409112872 GUNUIZJANJBXAO-UHFFFAOYSA-N 477.655 6.056 0 40 JKAB Cc1ccc(NCc2cc(Cl)ccc2OCc2ccc(Br)cc2)cc1Cl 409116572 VNAHRGZHONKMAV-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB Brc1cc(CNc2ccccc2)cc(Br)c1OCc1cccc2ccccc12 409117058 PZTKJJMJUSLHMJ-UHFFFAOYSA-N 497.230 7.556 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)cc3)C2=O)cc1Cl 409182339 KBYWPYGBXZDNGM-LZYBPNLTSA-N 465.756 5.086 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409211411 NCZUIWMFGHROCK-DGURAOSJSA-N 494.396 5.950 0 40 JKAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409255977 MXKMDJCONSTFPR-RZVVXSKCSA-N 493.651 6.765 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc(Cl)c1OCC 409340725 AQQDRKGZJLRJPF-UDWIEESQSA-N 488.993 5.429 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1 409371297 BYNFYTIGHIGSDP-LZAZYHHXSA-N 452.576 5.464 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2C)c(C)c1 409412295 GMDYHCHYVPUEMC-UHFFFAOYSA-N 458.587 5.604 0 40 JKAB CO[C@@H]1O[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](C)[C@H]1OCc1ccccc1 504416019 OPEOVGGUTHNBNI-IUGPUXMESA-N 494.631 6.936 0 40 JKAB biogenic Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCC4(O)CCCCC4)cc3)CC2)c1 585273053 OYBXGGQKJYADRJ-NDEPHWFRSA-N 488.068 5.518 0 40 JKAB COc1ccc(-c2ccc3c(c2)CN(Cc2cccnc2)CCCCCCCN3C(C)=O)cc1OC 643551272 YRJWCJNXJMQUNV-UHFFFAOYSA-N 487.644 6.085 0 40 JKAB O=C1CN(C(=O)c2cc(C3CC3)[nH]n2)CCCCCOc2ccccc2Oc2ccc(Cl)cc2N1 643568132 LASFTLVOFCMWRV-UHFFFAOYSA-N 494.979 5.376 0 40 JKAB COc1ccc(CCC(=O)N2CCCCCCOc3ccccc3Oc3ncccc3C2)cc1OC 643575701 IQVHLAQBXNWUHL-UHFFFAOYSA-N 490.600 5.805 0 40 JKAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCCn3ccnc3C(C)C)ccc21 643578766 PUCNNIJHQIOLHQ-UHFFFAOYSA-N 495.712 5.354 0 40 JKAB CCc1nnsc1C(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1CC(C)C 643582099 PPARWWARZBPJNQ-FQEVSTJZSA-N 450.608 5.162 0 40 JKAB CN1CCCCCCCN(C(=O)Cc2ccc(F)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584966 YOXQEINTMYEJFX-VPUSJEBWSA-N 480.624 5.623 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3ccncc3)CC2)C(=O)N1 2037949692 PWWVRPUTWWMOMV-VWLOTQADSA-N 477.649 5.030 0 40 JKAB CCCC[Sn](CCCC)(CCCC)c1ccnc(NC(=O)OC(C)(C)C)c1 2362801498 JNGXJJFLBBTPQR-UHFFFAOYSA-N 483.285 6.485 0 40 JKAB Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CN1C(=O)c2ccccc2C1=O 639574 LZRDPGZFPLYXJH-DEOSSOPVSA-N 486.571 5.941 0 40 JKAB CC(=O)c1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc3c2Cl)cc1 848614 KAFDGERYNOJVRR-UHFFFAOYSA-N 472.854 5.832 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@H](C)c3ccccc3)cc2c1 875034 NZPRPADPPQRIGF-LJQANCHMSA-N 485.609 5.203 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1CCc1ccccc1)Nc1ccccc1Cl 875802 HKZGVRARUVRCGL-UHFFFAOYSA-N 479.005 5.484 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 884609 SZNIBGRQGHFWQL-UHFFFAOYSA-N 491.638 5.392 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C(C)=O)c3)nc3sc(C)c(C)c3c2=O)cc1 906688 ZBIXRDGBYIWTOL-UHFFFAOYSA-N 493.610 5.006 0 40 JKAB CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 908221 RCWKRNPQRCBBKL-UHFFFAOYSA-N 478.021 6.021 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)n2Cc2ccccc2)cc1 916316 GZTFDFMPPLDYPH-UHFFFAOYSA-N 488.613 5.343 0 40 JKAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)n1 925084 CCXOFUYCVDNTMB-UHFFFAOYSA-N 497.049 5.351 0 40 JKAB CCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1 928713 POBPHSIBKJXLRH-UHFFFAOYSA-N 469.570 5.285 0 40 JKAB Cc1cc(C)nc(SC2=C(Nc3cccc(Cl)c3C)C(=O)N(Cc3ccc(Cl)cc3)C2=O)n1 1320780 ONLQQKRYBXJWTN-UHFFFAOYSA-N 499.423 5.693 0 40 JKAB CC[C@@]1(C)Cc2ccccc2-c2nc(SCc3ccccc3)n(Cc3ccccc3)c(=O)c21 1800986 ZANTWUAWJWNAAU-LJAQVGFWSA-N 452.623 6.475 0 40 JKAB CCOc1ccc(-n2nc3c(N4CCOCC4)nnc(-c4ccccc4)c3c2-c2ccccc2)cc1 2181191 HZXLRPMOLVXJQA-UHFFFAOYSA-N 477.568 5.385 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(OC)cc3OC)sc2c1 2206985 DEEAZJCTNNBUIB-DEOSSOPVSA-N 498.560 5.732 0 40 JKAB COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(C)cc2C)cc1 2217801 MDULIJDKHPNXIT-UHFFFAOYSA-N 464.616 5.276 0 40 JKAB c1ccc(OCc2nc3c4c(-c5ccccc5)c(-c5ccccc5)n(Cc5ccco5)c4ncn3n2)cc1 2229389 BLZOOPRZXHYYRL-UHFFFAOYSA-N 497.558 6.633 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(F)cc1 2251185 KTTQWHWXFAJFKK-XZOQPEGZSA-N 460.509 5.838 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N1c2ccccc2Sc2ccccc21 2259733 CFOVMSGTHSCDGA-UHFFFAOYSA-N 475.555 5.112 0 40 JKAB COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1Cn1nnc2ccccc21 2286416 OXKOYCCOKLIASY-HHHXNRCGSA-N 479.515 5.398 0 40 JKAB Cc1cccc(-n2c(S[C@H](C)C(=O)NCc3ccccc3)nc3sc4c(c3c2=O)CCC4)c1 2320023 WEKNLOOMJBJGNM-QGZVFWFLSA-N 475.639 5.041 0 40 JKAB CCCCc1nc2sc3c(N(CCCC)CCCC)nc(SC)nc3c2c2c1CCC2 2402171 XOPNQMTZCOZIHI-UHFFFAOYSA-N 456.725 7.199 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(Cl)cc1 2450488 LKIBJCPTWTWTBD-UHFFFAOYSA-N 477.033 6.498 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1ccccc1-c1ccccc1 2450824 KVLZCJBBQFUKCQ-UHFFFAOYSA-N 484.556 6.123 0 40 JKAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)Nc1cc(Cl)cc(Cl)c1 2623817 NMOKDHDONPQTKB-UHFFFAOYSA-N 458.168 5.272 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2C(F)(F)F)c(OCC)cc1NC(=O)c1ccccc1 2640667 KDXJRXTZIGINPZ-UHFFFAOYSA-N 472.463 6.007 0 40 JKAB COC(=O)c1c(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)sc2c1CCC2 2646614 NELXCBSVYLHFKP-UHFFFAOYSA-N 498.076 5.384 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)c(C)c1 2693321 YKNCLUZBKDIEHW-UHFFFAOYSA-N 457.559 5.088 0 40 JKAB CCOc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 2694666 AFWLURRCKRRUMT-UHFFFAOYSA-N 483.586 5.645 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 2704290 INVFGWRQNLCGCB-JOCHJYFZSA-N 482.319 5.559 0 40 JKAB O=P1(Nc2ccc(OCc3ccccc3)cc2)C=C(c2ccccc2)SC(c2ccccc2)=C1 3187045 AVJXJTLBKCMBFO-UHFFFAOYSA-N 481.557 8.700 0 40 JKAB Cc1cccc(N[P@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)c1C 3199316 QKZNSSGRAUAJOY-UUWRZZSWSA-N 473.492 5.891 0 40 JKAB Cc1ccccc1N(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1nc2ccccc2s1 3241834 JBAUTPNYJRLJTQ-UHFFFAOYSA-N 491.638 5.758 0 40 JKAB CCc1ccc(NC(=O)[C@@H](C)Sc2nnc(COc3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 3295762 ZIWQZYAZWZIKCH-OAQYLSRUSA-N 486.641 6.145 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C)C2 3321309 NBFKFCJTDPYZRO-LJQANCHMSA-N 458.602 6.402 0 40 JKAB Cc1cc(Br)cc(Cl)c1OC(=O)COc1ccc(C(=O)c2ccccc2)cc1 3335508 AXPJGEVKHXDJBY-UHFFFAOYSA-N 459.723 5.626 0 40 JKAB COc1cc(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc(OC)c1 3365277 SWOMLCONRAKLEU-UHFFFAOYSA-N 484.046 6.887 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3655590 WRDVDRUVXIDJAO-LJQANCHMSA-N 496.332 6.362 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4Cc5c(c6ccccc6n5C)C[C@]4(C)[C@@H]3CC[C@]12C 4707454 SFOFIYGIGSPKJY-ZFDZGHLUSA-N 473.789 9.214 0 40 JKAB CCOc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1 6090145 YZEVTCVXIFQQIM-UHFFFAOYSA-N 471.626 6.674 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@@H]3C)cc2c1 6178056 NOQGPPWRGYTFHK-AFMDSPMNSA-N 468.605 5.177 0 40 JKAB CCCC[C@@H](C(=O)Nc1ccccc1C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8396805 CDMLFWJMFJIZRD-SVDFFXBZSA-N 478.592 5.385 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C1c3ccccc3C2(Cl)c2ccccc21 8497930 HDCBZCLQWCRLOP-ISQHLFTMSA-N 464.746 5.196 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 8837956 IPJCHLHPQMFQBX-LMSSTIIKSA-N 475.032 7.850 0 40 JKAB CC(=O)c1c(C)oc2c(Sc3nc4ccccc4s3)cc(NS(=O)(=O)c3ccccc3)cc12 8871865 ZHRXMBKSRIELTR-UHFFFAOYSA-N 494.619 6.506 0 40 JKAB COc1ccc(CNC(=O)Cc2c(C)c3cc4c(cc3oc2=O)OC2(CCCCC2)CC4)cc1OC 8876956 JLQKZACBJLQHFE-UHFFFAOYSA-N 491.584 5.005 0 40 JKAB biogenic COc1cc2sc(NC(=S)NC(=O)c3ccc(-c4ccc(C)c(Cl)c4)o3)nc2cc1Cl 8894046 MDAHETKKLOGVBK-UHFFFAOYSA-N 492.409 6.307 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cn2)n1C1CCCCC1 9095724 JFWBFLLSPLKLAB-UHFFFAOYSA-N 457.987 5.238 0 40 JKAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 9138554 HXOUKSSACFLKLK-GHMZBOCLSA-N 482.458 5.149 0 40 JKAB Cc1ccc(S(=O)(=O)NC[C@@H](Sc2nnc(-c3cccs3)n2C2CC2)c2ccccc2)cc1 9165272 QBAYYPFRPGVVGG-JOCHJYFZSA-N 496.683 5.462 0 40 JKAB CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)cc21 9171787 ZCAHSPDGCWXQIW-UHFFFAOYSA-N 458.624 5.191 0 40 JKAB Cc1c(CCC(=O)NCc2ccccc2Cl)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 9199021 NHECSPGBUGFCRG-UHFFFAOYSA-N 451.950 6.048 0 40 JKAB COc1cccc(NCc2nnc(SCc3ccc(-n4cccn4)cc3)n2C2CCCCC2)c1 9206483 KGXNBFCTOGZYEP-UHFFFAOYSA-N 474.634 5.882 0 40 JKAB Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)ccc2o1 9246787 HFFFVKAEYOEZJC-UHFFFAOYSA-N 477.589 6.448 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@H]1c1ccc(Cl)cc1 9345000 LQATXQMDCDHXRT-DQEYMECFSA-N 487.028 6.830 0 40 JKAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnc(-c2ccccc2C)o1 9396135 XRAUHQAZFHGSTB-UHFFFAOYSA-N 479.583 5.681 0 40 JKAB O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C1/C[C@H](c2cccc(O)c2)Sc2ccccc2N1 9419250 DFIRGFXEWFQNMF-DQVIVYRFSA-N 491.956 5.232 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)n1 9431820 FNWMDHDEZRFTEE-UHFFFAOYSA-N 461.996 5.790 0 40 JKAB COc1ccc(-c2csc3ncnc(N(C)Cc4ccc(OC)c(OC)c4OC)c23)cc1 9442189 XLCKETXPGHJGNQ-UHFFFAOYSA-N 451.548 5.029 0 40 JKAB C[C@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 9470318 WRXXINAVCRLNQK-HNNXBMFYSA-N 476.433 5.289 0 40 JKAB Cc1ccc(Cl)c(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c1Cl 9633042 GJHYMXBQAWOFGU-UHFFFAOYSA-N 475.426 6.342 0 40 JKAB COc1ccc(-c2nnc([C@H](C)Sc3nnc(-c4cc5c(s4)CC[C@@H](C)C5)o3)o2)cc1 9665288 JCFVYJVIDBHBJQ-OLZOCXBDSA-N 454.577 5.835 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1cccc(OCc2ccccc2Cl)c1 9762129 JSZQMIWTLYKPGY-FYJGNVAPSA-N 468.734 6.026 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1N=C(c2cccs2)C[C@H]1c1ccco1 9779516 LRZNEEBVJDABRG-FQEVSTJZSA-N 489.626 5.328 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 9780251 MSPAROZJDWFINM-FMSGJZPZSA-N 491.377 5.771 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCCSCc1c(F)cccc1Cl 10329922 APKRAZDPNBCZBD-UHFFFAOYSA-N 493.025 5.252 0 40 JKAB CCOc1cc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1OCc1ccc(Cl)cc1 10434592 COYIXBOBOFBEKU-XMMPIXPASA-N 478.976 5.585 0 40 JKAB CC(C)(c1cc(C(=O)CCCCC(=O)O)cs1)c1ccc(C(=O)CCCCC(=O)O)s1 12401172 UFIUFBQHGSAGOQ-UHFFFAOYSA-N 464.605 5.791 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(C)c(C)c2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)s1 12485209 ZRBGEWRXZXNYRA-VWLOTQADSA-N 475.658 6.214 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cccc(OCc4cn5cccc(C)c5n4)c3)n2)cc1F 12519954 YHHQYGSKWIJVTB-UHFFFAOYSA-N 488.544 5.745 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccccc23)CC1 12562875 PNUQGMMHOIUCIW-UHFFFAOYSA-N 464.565 5.984 0 40 JKAB CCOc1ccccc1Nc1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)s1 12566696 VWWHCBBISHCFBU-GFCCVEGCSA-N 485.660 5.396 0 40 JKAB Cc1nc(COc2ccc(C(=O)Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)cc2)no1 12568817 QFJRTOOGPUDAAM-UHFFFAOYSA-N 496.445 5.480 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 12577706 SNAPCGUQBJUYKL-UHFFFAOYSA-N 483.804 6.114 0 40 JKAB C[C@H]1CCc2c(sc3nc(COC(=O)c4c5c(nc6ccccc46)CC[C@H](C)C5)[nH]c(=O)c23)C1 12624388 LPKYUWHVYPRSQK-GJZGRUSLSA-N 473.598 5.139 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1OC 12704198 MNEBDOCRSRJLAO-RUZDIDTESA-N 478.614 5.208 0 40 JKAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cc(-c2cc(C)sc2C)nc2onc(C)c12 12799711 DHFAKSJDKTYPDA-UHFFFAOYSA-N 497.020 5.308 0 40 JKAB O=C(COc1cccc2c(OCC(=O)c3ccc(Cl)cc3)cccc12)c1ccc(Cl)cc1 12958828 LDVPSAMGGMVYII-UHFFFAOYSA-N 465.332 6.670 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(F)c(Cl)c2)c1 13025850 OLCDTTNVXVQSHD-QHCPKHFHSA-N 470.928 5.528 0 40 JKAB O=C(Oc1ccc(Cl)c2ccccc12)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 13098740 AMTPSKYZMIYPKX-UHFFFAOYSA-N 498.815 5.806 0 40 JKAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccccc2COc2ccccc2)c1C 13102794 KKODUYXGWRYEMY-VWLOTQADSA-N 472.585 5.142 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccccc3F)n2C)cc1 13117069 FQJJOYGRYGGHHX-UHFFFAOYSA-N 468.579 5.017 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCC(=O)c3cc(C)n(C)c3C)cc12 13128984 RBSGZSCKHRPIJK-UHFFFAOYSA-N 455.967 5.103 0 40 JKAB Cc1cc(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c(C)n1C[C@@H]1CCCO1 13145379 TWZABGYUOCLZRZ-QFIPXVFZSA-N 487.552 5.649 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495022 JQQXCSPDDMTTJI-VWLOTQADSA-N 488.611 5.539 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)[C@H](c2nnnn2C(C)(C)C)C(C)C)cc1 13500220 PMESSKJOZNKVDB-SANMLTNESA-N 486.664 5.594 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(Cl)c2)c1 13502253 XZXVCKWNWHISAU-RUZDIDTESA-N 477.992 5.581 0 40 JKAB CC(C)c1ccc(CN(C(=O)c2sc3cccc(Cl)c3c2Cl)[C@H]2CCS(=O)(=O)C2)cc1 13514620 HMXUDTRRRSMNCP-KRWDZBQOSA-N 496.481 6.161 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)Nc4ccccc4Br)ccc32)cc1 13583688 GLXDZKBLFSUJNI-UHFFFAOYSA-N 485.403 5.151 0 40 JKAB O=c1c(Oc2ccccc2Br)coc2c3c(ccc12)OCN(Cc1ccncc1)C3 13690312 BAJKAVXKFIZACV-UHFFFAOYSA-N 465.303 5.095 0 40 JKAB biogenic CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1cccc(OC)c1 13805571 JLLPWGGJPAZWSN-UHFFFAOYSA-N 470.904 5.377 0 40 JKAB CCN1C(=O)/C(=C\c2cc(OC)c(OCc3ccccc3)cc2Cl)N(c2ccccc2)C1=S 13915152 PGUGGZNVYRTBOO-HYARGMPZSA-N 479.001 5.922 0 40 JKAB Cc1cc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)ccc1NC(=O)c1ccccc1 14278767 UQBUNSANHBPZRG-UHFFFAOYSA-N 491.802 6.842 0 40 JKAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 14291359 LZVZJAXUJKICRA-FMIVXFBMSA-N 491.960 5.735 0 40 JKAB Cc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(Cl)c(Cl)c1)C(=O)N3C(C)(C)C[C@@H]2C 14671822 RKRATZWVFJUNGS-NPMABZOXSA-N 461.414 5.867 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@@H](O)[C@H](c1ccc(Cl)cc1)N1CCN(c2cccc(Cl)c2)CC1 15017627 AGNKGRUZCMNMIR-BDYUSTAISA-N 494.422 5.582 0 40 JKAB CC1=Nc2c(c(C)nn2-c2ccc(F)cc2)[C@@H](c2ccc(OCc3ccc(F)cc3)cc2)S1 15084846 KDGHWRHSYLTSNW-RUZDIDTESA-N 461.537 6.924 0 40 JKAB Cc1ccc(-c2cc(NC(=O)CSc3ncnc4sccc34)n(-c3ccccc3)n2)cc1 15277186 MCQHOVVDWVFWFF-UHFFFAOYSA-N 457.584 5.583 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2s1)OCC(=O)c1ccc(Br)cc1 15320122 IPMKVBSNISDWNS-UHFFFAOYSA-N 456.770 5.230 0 40 JKAB Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc2ccccc2c1 15911218 JFDWOVKFIJQWMR-UHFFFAOYSA-N 458.518 5.775 0 40 JKAB CCOc1cc(CNCCc2ccccc2)cc(Br)c1OCc1ccccc1Cl 16688670 FIVQITFFKKBOKC-UHFFFAOYSA-N 474.826 6.413 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4cccc(Cl)c4)nn3)s2)cc1 16838442 ODLJSYZIBMPPIE-UHFFFAOYSA-N 483.018 5.968 0 40 JKAB CCc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Cl)cc4C(F)(F)F)nccn3n2)cc1 16841702 QSIPCDXYZDGJSO-UHFFFAOYSA-N 490.938 6.362 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccccc3)n2)cc1Br 16957025 OQXKPRYUDKNSLF-JXMROGBWSA-N 474.405 5.108 0 40 JKAB CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 18249428 VFKPURSRIUGYQI-UETOGOEVSA-N 493.047 5.727 0 40 JKAB Cc1ccc(OCc2nnc(SCc3nnc(-c4ccc(C(C)(C)C)cc4)o3)o2)cc1C 19928063 ZUJXSNROJLZZDL-UHFFFAOYSA-N 450.564 5.905 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)c2C)cc1 20105655 LUAHDDARYYYPCE-NDEPHWFRSA-N 484.621 5.932 0 40 JKAB CC(=O)N1CCc2c(sc3nc(SCCC(C)C)n(-c4ccc(C)c(Cl)c4)c(=O)c23)C1 20132399 NOMILPKUVBCRIW-UHFFFAOYSA-N 476.067 5.452 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5ccccc5c4)cc3)nc2c1 20353330 ISFNBZPWFGOURG-SFHVURJKSA-N 479.605 7.288 0 40 JKAB C[C@@H]1Cc2cc(C(=O)NCCC3=CCCCC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448409 NOTJDEKEGOEZRB-QGZVFWFLSA-N 459.011 5.100 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)cc1 20611048 FLPVIHGKNGEJSX-HXUWFJFHSA-N 471.605 6.005 0 40 JKAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(Cl)c(Cl)c2)n2c1nc1ccccc12 20675282 IZKVHZRNHCVIBQ-WOJBJXKFSA-N 460.361 5.259 0 40 JKAB O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)c1cccc(N2C(=O)CCC2=O)c1 21356805 RESQEEMJTJUMLY-UHFFFAOYSA-N 481.371 5.506 0 40 JKAB CC(C)C[C@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3F)N2C1=O 21937029 MGVDYTODHMMLPI-ORAYPTAESA-N 472.973 5.244 0 40 JKAB COc1cc(C(=O)Nc2cccc3ccccc23)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253399 LLLYGAWWOWEVJP-UHFFFAOYSA-N 490.581 5.076 0 40 JKAB CCCC(=O)NC(=S)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)OCC)cc1 22535193 LEFFYQCFCILZMQ-UHFFFAOYSA-N 453.391 5.378 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 22749935 JCXOYPQHQXHBHA-UHFFFAOYSA-N 491.613 5.380 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Br)cc2F)cc1OC 23039586 OHMUPMKBGVRLTB-UHFFFAOYSA-N 461.125 5.400 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(C[C@@H](C)c4ccccc4)o3)cs2)cc1OC 23973396 YOWTXAPOQCBLKN-OAHLLOKOSA-N 453.589 5.849 0 40 JKAB COc1ccc(-c2cc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)ccc2OC)cc1 25346814 LXZUGBDATYIGJQ-FQEVSTJZSA-N 462.521 5.001 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)COc4c(C)cc(Cl)cc4Cl)cc3n2)cc1 26124066 QOEZJVKVJYBHFM-UHFFFAOYSA-N 457.317 5.062 0 40 JKAB O=C(Nc1ccc(-c2nnc(SCc3ccccc3)o2)cc1)c1cccc(Br)c1 26803495 ATCZKMFWJNGXSY-UHFFFAOYSA-N 466.360 6.044 0 40 JKAB Cc1cc2oc(=O)cc(CN(Cc3ccc(C(=O)NC4CC4)cc3)Cc3ccco3)c2cc1C 27576016 GZKDXBNMAFVCKE-UHFFFAOYSA-N 456.542 5.097 0 40 JKAB O=C(COc1ccc(F)cc1)NC[C@H](c1ccc(Br)cc1)c1c[nH]c2ccccc12 27742096 CFHSXPDTUAPYRK-OAQYLSRUSA-N 467.338 5.397 0 40 JKAB C[C@H](NC(=O)COc1nc(CN2CCCCC2)nc2scc(-c3cccs3)c12)c1ccco1 28616778 KPCRDEWRZRWIDE-INIZCTEOSA-N 482.631 5.255 0 40 JKAB COc1ccc(OC)c(NC(=O)Nc2c(C)nn(COc3ccc(Cl)cc3Cl)c2C)c1 32610220 DTPZDNUWFJCHHB-UHFFFAOYSA-N 465.337 5.504 0 40 JKAB CCN(CC)[P@@]1(=Nc2cc(Cl)ccc2Cl)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C 32693771 VOAHOKLRUMPMKD-SVADHKIXSA-N 490.419 7.568 0 40 JKAB CCCn1c(=O)c2cc(Cl)ccc2n2c(SCc3cccc(C(F)(F)F)c3)nnc12 32985586 OKYIURZKXLNGEZ-UHFFFAOYSA-N 452.889 5.419 0 40 JKAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 33600725 DTMNETDIAWPEEH-ZETCQYMHSA-N 476.596 5.259 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)C(c1ccccc1)c1ccccc1 33667573 LAVUXTWIFSFFHR-UHFFFAOYSA-N 464.034 5.975 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 33678324 IHOIFNZBCUNNSJ-QDIZUQQVSA-N 497.372 7.708 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 33693006 DGTUYYSBOBSUTN-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(C(C)C)c4ccccc34)C2=O)cc1Cl 35394608 BFRMLVVVVZFYGT-UFFVCSGVSA-N 483.977 5.559 0 40 JKAB CCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cnn(-c4ccccc4)c3C)sc2c1 36691489 WRRSXKPELYKNQC-UHFFFAOYSA-N 469.570 5.431 0 40 JKAB CCOc1ccccc1CNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 38753008 CLHAKOKWVBRXPE-AREMUKBSSA-N 481.017 5.443 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 44802761 VSNOSCDXOODQTA-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 44903059 XFDXTXWMRABCKU-OAQYLSRUSA-N 478.998 5.789 0 40 JKAB CCOc1ccc(-c2nc(CN(c3ccccc3C)S(=O)(=O)c3cccs3)c(C)o2)cc1OC 48989865 ITZJKDAZGMTRPP-UHFFFAOYSA-N 498.626 5.823 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2)cc1 58960181 DNPWAFZPMGVNDG-UHFFFAOYSA-N 472.319 6.508 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(O)cc2)cc(Br)c1OCc1ccccc1 62715015 LYBQZQHZOVRVLG-KPKJPENVSA-N 454.320 5.394 0 40 JKAB C[C@H](CCC(=O)NCc1ccccn1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 70666031 PZIMRCURBIMAQI-KROCCWRRSA-N 482.709 5.105 0 40 JKAB biogenic Cc1nn2cc(-c3ccc(Cl)cc3Cl)cc2c2c(C)n(CC(=O)NCc3ccccc3)c(C)c12 80340531 LQJUHGCEUDSFPE-UHFFFAOYSA-N 491.422 6.504 0 40 JKAB COc1cc(/C=C2/C[C@@H](C)Cc3c2nc2ccccc2c3C(=O)O)cc(Br)c1O 89941391 STPSTOFCTAQLPJ-OJLMPMFISA-N 454.320 5.533 0 40 JKAB O=C(CSc1ncnc2ccccc12)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 95946648 IWEIPAHEEGTLBX-KKBHLPFWSA-N 470.554 5.731 0 40 JKAB COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)ccc1OCC(C)C 96220904 XGASXTSNAWSUFH-NRFANRHFSA-N 486.520 5.650 0 40 JKAB biogenic Cc1c([N+](=O)[O-])cc(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1I 100170962 JWEBDWJHYHAROA-UHFFFAOYSA-N 487.206 5.240 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Nc5cccc(OC(F)(F)C(F)F)c5)(C4)C2)C3)cc1 100730233 AZEAILSWHNGOKA-LYBIEXDWSA-N 461.499 6.708 0 40 JKAB COc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)/C=C/c4ccccc4)nn32)cc1 101018668 HATNBKUHVNRZOY-XTXDOFFSSA-N 483.959 5.648 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)C1 101919405 XFAMTZOEPPTSDA-RXFWQSSRSA-N 468.066 6.257 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)cc(Br)c1OCc1ccccc1 107027541 BXQGHZKDHCZSTM-UHFFFAOYSA-N 491.223 6.801 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1 108973363 CCDPPJIZHOJMPN-UHFFFAOYSA-N 461.945 6.428 0 40 JKAB O=c1/c(=C/c2ccccc2)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 197907959 UCHKMMYTKBJUDY-ZDQFFALBSA-N 499.433 5.081 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 222711131 IEHAMPLHDJSNIR-AREMUKBSSA-N 497.466 5.948 0 40 JKAB COc1cccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 223028563 AVSRKBXLGNRDPW-INIZCTEOSA-N 481.033 5.053 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 223180789 GSYQUTZPXPWECQ-DEOSSOPVSA-N 454.680 5.567 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 223248105 UXCQYLFLCXIWPQ-UHFFFAOYSA-N 452.576 5.281 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c1 223317593 JILADILUZUTOIN-VLCRHTCISA-N 472.536 5.043 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 223365405 PUHUNWAOSNGKKF-SANMLTNESA-N 495.088 5.907 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 223377294 IQBPGGROVXQCGK-UFHPHHKVSA-N 456.630 5.482 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1C 223485681 TYIYNYZOHLGQMQ-KRWDZBQOSA-N 471.450 5.342 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(OC)cc1 223496527 UVJPRKXTCCXSRJ-NRFANRHFSA-N 481.420 5.103 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCCc1ccc(Cl)cc1 223499162 ZABZFQZSYYATMR-UHFFFAOYSA-N 497.831 5.201 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223736825 VFYFNLPBCINCIQ-LJAQVGFWSA-N 470.657 6.241 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1Cl 223876869 JSXCIAZBUCYXGP-RPWUZVMVSA-N 461.974 6.186 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 223906578 UFGQWONIWSVSBD-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1Cl 224140343 VRFBTQNTCCFQRI-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSc1ccc(Cl)cc1 224156164 ULTMDXGKQUFDBZ-QHCPKHFHSA-N 459.055 5.607 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 224470484 BUYCLMBJOMRBAX-HSZRJFAPSA-N 463.449 5.993 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 224594859 TYTRSOAMQLIMHM-QHCPKHFHSA-N 461.071 5.461 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1cc(C)cc(C)c1C 224609852 YSSFYWIXXLFYIN-UHFFFAOYSA-N 458.385 7.149 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224751512 KTRNVWRMFVHVQD-QHCPKHFHSA-N 450.623 5.165 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1C 224788521 VIGMSDMRGISIAF-MUUNZHRXSA-N 484.640 5.381 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224821029 FCHIDKLSLXLOHQ-SANMLTNESA-N 479.020 5.192 0 40 JKAB CCc1cccc(CC)c1N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)S(C)(=O)=O 224828879 PLLGXGLZAVQAFJ-UHFFFAOYSA-N 454.636 5.008 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)c1 224847397 DVCGJONTESCGQL-RPBOFIJWSA-N 474.561 5.206 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224912266 REPPIGHBEMSSBX-ZDUSSCGKSA-N 476.231 5.786 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1C 224956072 OIXCDJWQBCYXSD-GDLZYMKVSA-N 486.631 5.684 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225008394 DUNDYLWYKJGUKW-IRXDYDNUSA-N 467.462 5.559 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)N[C@H](C)CC)cc1OCC 225044060 LEQSEAQLXUSGTD-YADHBBJMSA-N 468.638 5.057 0 40 JKAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)(C)C)c(OC)c1 225116372 CAAIGOMHCHJJNL-XZOQPEGZSA-N 477.634 5.073 0 40 JKAB CC(C)(Cc1ccccc1)NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 225118181 FSXZKMMSZVYBAG-UHFFFAOYSA-N 471.022 5.057 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225159033 YFDWYGVULAHIQP-ROUUACIJSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225192174 DICHBPGDHJNXDT-VQTJNVASSA-N 457.058 5.902 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 225272175 MXKBOEKSSAMLAO-QZTJIDSGSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 225274414 TZOZSBJVDIGYAM-JKSUJKDBSA-N 485.452 5.698 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 225314034 JFYOUZTXNGUZKR-GJZGRUSLSA-N 487.880 6.071 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 225340798 WHELMXPHTCYVKZ-HOTGVXAUSA-N 469.840 5.911 0 40 JKAB O=C(NCCSC1CCCC1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 225513587 QLLUDFWYIRUJOP-UHFFFAOYSA-N 494.682 5.488 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 225565895 SGYNPVPSLNGLEV-AREMUKBSSA-N 497.466 6.092 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225605651 DDGVPCGNAPSDPD-GCJKJVERSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 225615178 QFTQQCUFIWYZIW-IIBYNOLFSA-N 467.462 5.808 0 40 JKAB COc1ccc2c(c1)[C@H](NC(=O)c1cccc(OCc3ccccc3Cl)c1)CC(C)(C)O2 225779802 XXLXKYYTFRKPBG-HSZRJFAPSA-N 451.950 5.960 0 40 JKAB C[C@@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 225961245 HXCKKSKMIKIQPJ-WOJBJXKFSA-N 472.662 5.281 0 40 JKAB CC1CCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)CC1 225976342 VKFHVKJKQOJPFC-UHFFFAOYSA-N 496.700 5.251 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1c2ccccc2C[C@@H]1C)c1ccc(C)c(Cl)c1 226058053 DLWLAHBWKCQZPW-IBGZPJMESA-N 499.032 5.139 0 40 JKAB Cc1ccc2c(-c3ccccc3)c(C3=NN(C(=O)CCC(=O)O)[C@@H](c4ccccc4C)C3)c(=O)[nH]c2c1 226778976 JESZGNQKNFQRQI-RUZDIDTESA-N 493.563 5.354 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCC[C@H]3c3ncc(Cc4ccccc4Cl)o3)on2)c1 257212703 CEPJOCIHTCVZLC-QFIPXVFZSA-N 463.921 5.560 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cc(-c4ccccc4F)no3)o2)c1 257220858 DMLVCJBUGLZACE-QHCPKHFHSA-N 461.493 5.436 0 40 JKAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@H](CC)N32)c(Br)c(Cl)c1O 260775258 PVQWDRHQUVOMGA-UZCIPKQKSA-N 482.831 5.581 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1F 408556575 JPDARPZPTJAXKW-DEOSSOPVSA-N 492.399 6.889 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)n2C)c1 408596093 PIPRIPWKHUWPRP-UHFFFAOYSA-N 489.439 5.121 0 40 JKAB COc1cccc(N2C[C@@H](C(=O)Nc3ccc(Oc4cc(C)ccc4C(C)C)cc3)CC2=O)c1 408641991 LUIVDTKDUUJQEP-FQEVSTJZSA-N 458.558 5.911 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1c(C)c(-c2ccc(C)cc2)nc2ccccc12 408664668 CXBXEALIQNCKQL-UHFFFAOYSA-N 466.581 6.439 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc3ccccc23)cc1 408669056 WAIJSVGEFYZWTG-UHFFFAOYSA-N 490.556 5.087 0 40 JKAB Cc1ccc(C)c(NC(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 408673035 YACCTYWKTTZYLC-UHFFFAOYSA-N 470.875 5.266 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2cc(Cl)ccc2C)n1 408698433 NUUJGFXYYJNNPF-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)c1 408749680 IONGKHPNVZBAIL-UHFFFAOYSA-N 471.003 6.512 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 408772702 FFDUZFBXHQFVMT-QHCPKHFHSA-N 467.388 5.476 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1 408918838 PQOXHUIUCRMPJE-AYIBLLACSA-N 488.381 5.379 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O 408924728 QJALTGNVBUSKIB-UHFFFAOYSA-N 454.617 5.000 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2cccc(C)c2C)cc1 409023344 RJHFVQMAIMGPSV-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB Cc1ccc(COc2ccc(/C=C3\C(=O)Nc4cc(C(F)(F)F)ccc43)cc2Br)cc1 409095309 ASZSMFAWVXDKIX-GRSHGNNSSA-N 488.303 6.848 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)cc1 409111304 BLSHOUCXDQDARN-HMAPJEAMSA-N 495.025 6.475 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409111760 BYBUPDMSAAPLIJ-LJQANCHMSA-N 456.995 5.030 0 40 JKAB Cn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccc(Br)cc1 409153294 HNINMPGTTHYMRT-UHFFFAOYSA-N 453.365 5.129 0 40 JKAB Cc1ccc(C2=N/C(=C/c3ccc(OCc4c(Cl)cccc4Cl)cc3)C(=O)O2)cc1Cl 409195819 QRDLTZNUNMTQCA-SSDVNMTOSA-N 472.755 6.879 0 40 JKAB Fc1cccc(COc2ccc(Br)cc2CNc2ccc(Br)cc2)c1 409197761 OICFQQGSJCOEAK-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl 409350175 UIGRYIDRKGASLU-UHFFFAOYSA-N 479.042 5.093 0 40 JKAB Cc1ccc(NC(=O)COc2cccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)c2)cc1C 409376651 CFWKGLDZTVRWOT-OYKKKHCWSA-N 489.959 5.067 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccccc2Cl)O3)cc1 585266832 QLXRIDNGCMYTFF-MHZLTWQESA-N 463.961 5.312 0 40 JKAB CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cccc(C)c1 633833 SGERLSBGEQQAKJ-UHFFFAOYSA-N 467.339 5.045 0 40 JKAB CCOC(=O)c1oc2nc(-c3ccccc3)cc(C)c2c1NC(=O)Nc1cccc(C(F)(F)F)c1 642382 YTPSGLLWSOPKBC-UHFFFAOYSA-N 483.446 6.643 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)c4ccc(C)cc4)c3)n2C)cc1 694041 LQJADKLJSAVDDG-UHFFFAOYSA-N 471.586 5.082 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCc3ccccc3)cc2c1 875273 GJAUNXBDUVNPKR-UHFFFAOYSA-N 459.590 5.095 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C)cc3)nnc2-c2ccccc2OC)cc1 882802 ZIUYJEUDMIVEOF-GOSISDBHSA-N 474.586 5.379 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc(C)c(Cl)cc3[nH]c2=O)cc1 931550 IPOIOLBPBDEMBX-UHFFFAOYSA-N 478.017 5.898 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 1224280 SCAMVPIAENEBDA-UHFFFAOYSA-N 458.587 5.029 0 40 JKAB Cc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2F)cc1 1332201 OFGSFAPTENFYHE-XMMPIXPASA-N 458.468 5.090 0 40 JKAB CCOC(=O)c1ccc(-n2cc(C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3Cl)nn2)cc1 1403865 FVHVMPKTLOQLMM-UHFFFAOYSA-N 482.323 5.774 0 40 JKAB CCOc1ccccc1OCCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1820866 VDCVEBKELNYVRK-UHFFFAOYSA-N 477.004 6.755 0 40 JKAB CCOC(=O)[C@@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1ccc(Cl)cc1)C(F)(F)F 2050623 TXRLNKYCJCFZTB-KRWDZBQOSA-N 469.674 5.310 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 2219145 VYDLTRUWUXTMTR-UHFFFAOYSA-N 456.929 6.936 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)N(C)c4ccccc4)ncnc3c2c2c1CCC2 2222682 OXLBYOSYIJERAP-UHFFFAOYSA-N 462.644 5.682 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)Nc5cccc(C)c5)nnc4c23)CO1 2235251 VIIYRZQWGRMHGS-HSZRJFAPSA-N 499.687 5.342 0 40 JKAB CC(C)Cc1nc2sc3c(SCc4ccc(Cl)c(Cl)c4)ncnc3c2c2c1CCC2 2236477 NOMUZDKAWLRBEZ-UHFFFAOYSA-N 474.482 7.526 0 40 JKAB COc1ccc(-c2oc3ncn4nc(-c5ccccc5C)nc4c3c2-c2ccc(OC)cc2)cc1 2259769 UIXSWLJNXOKECO-UHFFFAOYSA-N 462.509 6.197 0 40 JKAB O=C1C[C@@H](Sc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)C(=O)N1c1ccccc1Cl 2325249 CBFCNOHAMHPADJ-HXUWFJFHSA-N 480.376 6.028 0 40 JKAB CSc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 2423605 WPMZYNYCVPMBBG-QFIPXVFZSA-N 491.638 5.932 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2cccc(C)c2)cc1 2449175 DJIILCQJHNJBBP-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1OC 2635856 IVZGIPGKSVRGPL-UHFFFAOYSA-N 483.334 5.901 0 40 JKAB Cc1sc2ncnc(S[C@@H](C)C(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)c2c1C 2643035 WRXDHXKOYZYCLE-NSHDSACASA-N 495.482 6.858 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)s2)cc1 2657221 YAEWCVXCWYMRQX-UHFFFAOYSA-N 494.646 5.504 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cccc(OC)c2)cc1 2720740 ZJYQJQUYNTWNJJ-UHFFFAOYSA-N 484.581 5.169 0 40 JKAB Cc1cc(Cl)ccc1NCc1nnc(SCC(=O)Nc2ccccc2Cl)n1-c1ccccc1 2738333 DMZPFYGLOBTZFI-UHFFFAOYSA-N 498.439 6.225 0 40 JKAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Br)c1OCc1ccccc1 2739165 RTCMEJKRZMNNLS-DEDYPNTBSA-N 464.315 5.381 0 40 JKAB COC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc2c1CCCCCC2 2752494 UBZHHDKFEDIOLQ-HSZRJFAPSA-N 465.640 6.666 0 40 JKAB CCCC[C@H](CC)c1nnc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)s1 2781901 MKVVGQIAROEZQA-LBPRGKRZSA-N 494.568 6.264 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@@H](C)c4cn(CC)nc4C)c3n2)s1 2794176 IGRXEYOJUKPFQM-LBPRGKRZSA-N 476.528 5.055 0 40 JKAB COC(=O)c1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 3225034 SIJSVGQGLWCMDL-LFIBNONCSA-N 457.917 5.631 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(C(C)(C)C)cc1 3312209 WBPWSHQMWXTYBX-UHFFFAOYSA-N 482.653 6.222 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2c1[C@@H](c1ccccc1)N1C=C(Cl)C=C(Cl)C1=N2 3366170 RNCMEERANLVRFB-HXUWFJFHSA-N 475.301 6.851 0 40 JKAB COc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccccc4C)c(C)oc3c2C)cc1Cl 3366370 OPLLDWJJWVFZEO-UHFFFAOYSA-N 477.944 6.065 0 40 JKAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)NC(c1ccccc1)c1ccccc1 3435607 CZUWZWCRJIUQDU-QFIPXVFZSA-N 465.391 5.109 0 40 JKAB CCCc1nc2ccccc2c(C(=O)OCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1CC 3456062 NFSWFJWZQPMPIW-UHFFFAOYSA-N 491.544 5.183 0 40 JKAB CC[C@@H](c1nnc(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)n1Cc1ccccc1)N(C)C 3553172 YPNGQIOYTICDAH-DEOSSOPVSA-N 490.673 6.170 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 4018825 HVAKYCKRURBOMM-VEAUWZGESA-N 450.530 5.304 0 40 JKAB CCc1ccc(NC(=S)N(CCCN(CC)CC)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 6134828 NAFRYYFOHMQUHW-UHFFFAOYSA-N 478.706 5.638 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12 6599989 YBXRDQLFTGWOJQ-UHFFFAOYSA-N 484.002 5.919 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nc(SCCc4ccccc4)n(-c4ccccc4)c(=O)c23)C1 8432262 PFNDDBQSDCSKFG-FQEVSTJZSA-N 474.695 6.933 0 40 JKAB COc1ccc(-c2nc(C)c(CCNC(=O)c3ccc(C(F)(F)F)cc3)s2)cc1OC 8601127 SEKLDHUGIRFKMV-UHFFFAOYSA-N 450.482 5.127 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1Cl 8810257 ANXASAXQLGCIIM-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 8871095 OQEPEIKWHNXPDD-MRXNPFEDSA-N 455.587 5.661 0 40 JKAB CSc1cccc(NC(=O)COc2cc3ccccc3cc2C(=O)Nc2ccccc2C)c1 8878353 YZSMIPRPTRIKPG-UHFFFAOYSA-N 456.567 6.140 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(I)cc2)c1Cl 8900586 AKVDURUVFCUOSJ-UHFFFAOYSA-N 484.548 5.886 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nc(SC(C)C)ncc2Cl)cc1 8915595 OGGLSGMMFGKVKI-UHFFFAOYSA-N 465.962 6.168 0 40 JKAB COc1ccc(CSC2=Nc3cc(OC)c(OC)cc3C3=NC(=O)[C@@H](CC4CCCCC4)N23)cc1 8925857 OLQYEFJJSKFMNX-JOCHJYFZSA-N 493.629 5.575 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2cccc(Cl)c2)c1C 8926615 OVCSRZWVUZLZJQ-UHFFFAOYSA-N 497.787 6.308 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)c4ccc(Cl)cc4)sc3n2)cc1 9089723 UZVMTKWIOIXQCB-UHFFFAOYSA-N 485.008 7.414 0 40 JKAB CCOC(=O)c1sc2nc(C)nc(SCc3nnc(-c4ccc(Cl)cc4)o3)c2c1C 9119790 LWYYCUCYGACOMK-UHFFFAOYSA-N 460.968 5.481 0 40 JKAB Cc1ccc(-c2cc(/C=C/[C@@]34NC(=O)CN3c3ccccc3C4(C)C)n(-c3ccccc3)n2)cc1 9210693 ZVXSQFXISSPUEP-CGNIEOBSSA-N 460.581 5.485 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 9285552 YELIKVCMHVHFCF-UHFFFAOYSA-N 462.962 5.521 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@@H](c1ccc(C)cc1)N2 9292290 PUAUPSJXKVPORY-WTMADIKRSA-N 483.547 5.532 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(N(C)C)cc1 9353379 UBPSAZCRGIFMOO-QVSSLTGVSA-N 482.527 7.179 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3Cl)s2)c1C 9364764 HHJFHVOTODGBJA-UHFFFAOYSA-N 497.429 5.210 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)c1ccc(-c3ccccc3)cc1)CC2 9391274 KKJNZSHZTPDMHY-MUUNZHRXSA-N 497.566 6.329 0 40 JKAB CC(C)c1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)c2c1 9430899 HCVCJSOGPWVLFT-GOSISDBHSA-N 454.592 5.158 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)n(-c2ccccc2)n1 9464545 MTAJADKGHVXSMU-UHFFFAOYSA-N 492.674 5.479 0 40 JKAB COc1cc([C@@H](Nc2ccccc2)[P@](=O)(OC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC 9466118 ZXJAGBYSAQFYHH-JCVFDAPQSA-N 498.560 5.918 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S[C@@H](C)C(N)=O)n1-c1ccc(Oc2ccccc2)cc1 9469835 OYLBCJZOHPXEIW-HNNXBMFYSA-N 480.977 5.355 0 40 JKAB COc1ccc(-c2nc(CSc3nc(-c4ccccc4Br)n[nH]3)cs2)cc1OC 9497535 QALHWCAWNGBUIA-UHFFFAOYSA-N 489.420 5.667 0 40 JKAB Cc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 9499030 OFHASLVZYXRIOM-SANMLTNESA-N 458.005 6.184 0 40 JKAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)C1=O 9632800 AFQWLUZYFCPKQI-RUZDIDTESA-N 479.989 5.287 0 40 JKAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc(-c2ccncc2)n1C1CC1 9669776 GJEBVPBGPKPHBY-UHFFFAOYSA-N 475.618 5.395 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(F)cc2)c(Cl)c1 9670998 STDQKKBMPSJVBZ-QGZVFWFLSA-N 488.032 5.646 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2)N(c2ccc(Br)cc2)C3=O)cc1 9679031 ZUZNHALOYHLJOV-QHCPKHFHSA-N 460.331 5.598 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc(Cl)cc1Cl 10059218 BVHMKOCWIZFYFV-HHHXNRCGSA-N 476.359 6.154 0 40 JKAB O=C(CSc1nncn1CCc1cccs1)N1c2ccccc2Sc2ccccc21 11105440 GMZWEUYCPKSQPL-UHFFFAOYSA-N 450.614 5.504 0 40 JKAB CC(C)(C)c1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 12193087 CTEQVVGBWICFFQ-UKILVPOCSA-N 461.403 6.989 0 40 JKAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccn23)cc1OC 12342057 BBVGTKXRGXUJAZ-UHFFFAOYSA-N 483.446 5.041 0 40 JKAB COc1ccc(Cn2c(-c3ccc4c(c3)OCCO4)cs/c2=N\c2ccccc2F)cc1OC 12549229 RZUGKSWDGZREIV-SGEDCAFJSA-N 478.545 5.425 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2ccccc2Cl)cc1 12598800 FGGGLJDFPISYSA-UHFFFAOYSA-N 463.990 5.885 0 40 JKAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 12980655 BGXWMFGVYSMCTG-UHFFFAOYSA-N 471.262 5.983 0 40 JKAB Cc1ccc(Sc2ccc(NC(=O)c3c(C)nn(-c4ccc(F)cc4)c3Cl)cc2)c(C)c1 13138066 UCMBLDNVQSIWPQ-UHFFFAOYSA-N 465.981 6.994 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498108 GTNREWACZYPMAN-SANMLTNESA-N 480.605 5.662 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1 13498353 HXXGFTMUGFPJGR-XMMPIXPASA-N 453.007 5.777 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 13499374 CEPBSJONPWPAAV-SANMLTNESA-N 492.668 5.705 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13501118 WGRPMLMOFAWSFB-JOCHJYFZSA-N 450.631 5.254 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(F)cc2)cc1 13502334 SHSCLXLIEOJQRQ-RUZDIDTESA-N 461.537 5.066 0 40 JKAB C/C(Cl)=C/CSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4 13551596 DJCZZYZBCQYVPJ-UVTDQMKNSA-N 457.024 5.517 0 40 JKAB CCOc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 13583866 FFJPYGJBROBKLH-UHFFFAOYSA-N 470.978 5.133 0 40 JKAB Cc1cc(OCC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)ccc1Cl 13628044 JTPJGUYEOLDXCP-UHFFFAOYSA-N 450.966 6.216 0 40 JKAB Cc1ccc(-c2nn(Cc3ccccc3C)c(-c3ccc(C)c(C)c3)c2Br)cc1C 13960677 FIDKYOJATCISLW-UHFFFAOYSA-N 459.431 7.570 0 40 JKAB O=C(CCC1CCCCC1)Nc1ccc(Oc2ccc(NC(=O)CCC3CCCCC3)cc2)cc1 13984992 IDJWYILBAUPMML-UHFFFAOYSA-N 476.661 8.077 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CN(C)Cc1cccs1 14138701 QMUHBVVFKCKZIR-UHFFFAOYSA-N 457.983 5.041 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N(Cc1ccccc1)Cc1ccco1 14184792 MSNPTMCUNSQHOR-UHFFFAOYSA-N 450.589 5.256 0 40 JKAB CC(=O)c1ccc(O[C@H](C)C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 14200825 IOMWFOUWANXKEN-MRXNPFEDSA-N 470.447 5.566 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)ccc3O)oc2c1 14270264 XOBQWNFBZMYRPC-UHFFFAOYSA-N 459.571 5.933 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1cccc2c(Cl)cccc12 14272630 NAYZGTPSXZFSMN-UHFFFAOYSA-N 467.739 7.861 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3n2)cc1Cl 14272676 UXBCQNDJLWZEKM-UHFFFAOYSA-N 471.344 5.532 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 14278270 CJSYXVCVRWQUNO-UHFFFAOYSA-N 491.374 7.751 0 40 JKAB COC(=O)c1ccc(COc2ccc(/C=C3\N=C(c4ccc(C(C)(C)C)cc4)OC3=O)cc2OC)cc1 14359971 NRDQBTYJBIFYQT-JLPGSUDCSA-N 499.563 5.703 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NCCC(C)C)cc1 14412701 MZQGUDMRLKSXQT-UHFFFAOYSA-N 485.049 5.820 0 40 JKAB Brc1ccc(-c2csc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 15218661 LGKNLQXDKNXVBR-UHFFFAOYSA-N 490.470 6.484 0 40 JKAB CN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 16188044 FVBXBQXKLWGKIP-UHFFFAOYSA-N 476.596 5.213 0 40 JKAB COc1cc(C(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc(OC)c1OC 16195211 RHQUXSCOPZZHEW-UHFFFAOYSA-N 461.461 6.174 0 40 JKAB O=C(Nc1cccc2ccccc12)OCC[C@H]1CCCCN1C(=O)Nc1cccc2ccccc12 19075452 IJXIRTSLAWNGRG-HSZRJFAPSA-N 467.569 7.018 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccc(Br)cc1 19927707 QZLAKRZNQSNNQY-UHFFFAOYSA-N 496.228 5.221 0 40 JKAB COc1ccc(Cl)cc1-c1n[nH]c(SCc2nnc(-c3ccc(C(C)(C)C)cc3)o2)n1 19929208 BIDBDILAJICHCU-UHFFFAOYSA-N 455.971 5.774 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 20035868 FKAFEIKVATVIKY-QGZVFWFLSA-N 472.994 5.339 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1cc(-c2ccc(CO)o2)ccc1Cl 20143128 KFPFGNCYOZFVRF-UHFFFAOYSA-N 450.716 5.424 0 40 JKAB COc1cc(CNC2CCCCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 20228368 GRQDDJGTSHDWFO-UHFFFAOYSA-N 473.238 6.766 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccc(C)cc3)ccc2C)cc1 20456437 QFNYCIIXOLLONZ-NDEPHWFRSA-N 484.621 5.932 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 20482782 NULPISHYBSOLJL-VWLOTQADSA-N 468.594 5.233 0 40 JKAB COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 20491300 SZBVYAZTNGMYMI-LOSJGSFVSA-N 498.608 5.182 0 40 JKAB CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1OCC 20494362 AFMCILZALNBRIP-UHFFFAOYSA-N 482.602 5.165 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(OC(C)C)c4)cc3)CC2)cc1 20528458 XAFSIGNUIIUXER-UHFFFAOYSA-N 471.601 5.251 0 40 JKAB O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 20975142 TYFPBDPMHCXXNR-UHFFFAOYSA-N 497.502 5.474 0 40 JKAB O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCC[C@H]1c1ccc(Cl)cc1 21150683 OPOITKVOYUOOCU-KRWDZBQOSA-N 460.843 5.639 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccc(Cl)c1Cl 22820294 NJCMMKYNEFEKKQ-UHFFFAOYSA-N 499.467 5.442 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 24173745 SPARLPGTIATJBG-UHFFFAOYSA-N 492.215 5.739 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccccc2OC)n1C1CCCCC1)c1ccc(F)cc1 25043392 WUCLIZPKSUKHKD-UHFFFAOYSA-N 468.598 5.743 0 40 JKAB CCC(=O)Nc1ccc(-c2cc(-c3ccc(NC(=O)CC)cc3)nc(-c3ccncc3)n2)cc1 30937322 ZJPPNBZLWFITGX-UHFFFAOYSA-N 451.530 5.570 0 40 JKAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ncccc3C)nn1-c1ccc(Cl)cc1)C2 32070076 ZWJSRRIDMZGZOE-UHFFFAOYSA-N 460.921 5.070 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)Nc1cccc2ncccc12)c1ccc(Br)cc1 32121397 JDMFOWNILJPTDZ-UHFFFAOYSA-N 489.325 5.289 0 40 JKAB Cc1ccc(-c2nc(NC(=O)COc3ccc(C)c(C)c3)sc2NC(=O)c2ccco2)cc1 32624665 GZZCUXSUMYTWNY-UHFFFAOYSA-N 461.543 5.598 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(OC)cc3)cc(OCC(=O)Nc3ccc(C)cc3)c2c1 32985709 YUIPDQOPYNGSCA-UHFFFAOYSA-N 470.525 5.413 0 40 JKAB CCOC(=O)c1ccc2nc(-c3cccc(OC)c3)cc(OCC(=O)Nc3ccc(Cl)cc3)c2c1 32985718 YPHUYKXWAPXTSQ-UHFFFAOYSA-N 490.943 5.758 0 40 JKAB CSc1ccc(-c2noc(CSc3ccc(-c4ccc(Br)cc4)nn3)n2)cc1 33022044 WGTPIYULMAGIEW-UHFFFAOYSA-N 471.405 5.970 0 40 JKAB CCc1cccc(CC)c1NC(=O)Nc1ccc(CC2=NCCc3cc(OC)c(OC)cc32)cc1 33718451 HEHJFHUWSRCDHQ-UHFFFAOYSA-N 471.601 6.061 0 40 JKAB COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)Nc2ccccc2)[C@@H]3c2ccc(OC)cc2)cc1 34856826 GNBYKUGSHREUBX-NVKKIHPVSA-N 467.569 6.532 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccccc2Cl)cc1OCC 35045175 DIQPQYPNBHBPQS-UHFFFAOYSA-N 459.711 5.384 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)cc1 35047631 DIWPHWXMASNSSP-XWFZLUIHSA-N 486.399 5.269 0 40 JKAB COc1cc(NC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc(OC)c1OC 38550132 FNEHKZQRDNEPDB-UHFFFAOYSA-N 454.335 5.787 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)CC1 57317126 GULHCZZHKIHUSU-UHFFFAOYSA-N 478.818 5.050 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(F)cc1 59418211 YQICLWULRSRTFN-YDZHTSKRSA-N 483.948 6.698 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1 59422256 VWQWTFHSEDLXTR-UHFFFAOYSA-N 472.994 5.554 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 59444108 OWNPMYAKNDQOPZ-UHFFFAOYSA-N 477.413 5.174 0 40 JKAB CSc1cccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccccc2Cl)c1 67335402 ILNWSXKBRASFHJ-PNHLSOANSA-N 465.962 5.489 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(N(CC(C)C)C(=O)OC(C)(C)C)nc2)cc1 72214568 ALSUYNFQOMPDCT-QFIPXVFZSA-N 473.639 5.313 0 40 JKAB COc1ccc(-c2noc(CCC(=O)N(Cc3cccc4ccccc34)C3CCCC3)n2)cc1 83952338 SBCGOWOFUQGSEE-UHFFFAOYSA-N 455.558 5.802 0 40 JKAB CSCC[C@H](NC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O)c1nc2ccccc2s1 89493678 VWDWPWJIUHQVGW-KSSFIOAISA-N 478.064 5.363 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccc(OC)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 100426156 GGKBNWKSBJRMBA-PBBNMVCDSA-N 468.553 6.274 0 40 JKAB O=C(Nc1cccc(Nc2ccccc2)c1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2 101115086 LWOHWYAUUKVQSV-RIZNVZOMSA-N 492.421 5.718 0 40 JKAB COc1ccc(-c2nnc3c4cc5c(cc4n(Cc4ccccc4)cc2-3)OCCO5)cc1OC 101488834 OXTPRJTVUVQWCA-UHFFFAOYSA-N 453.498 5.040 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1)C(=O)N1[C@@H](C)CCC[C@H]1C 108839589 DNHXEOSGRONDBD-HBMCJLEFSA-N 482.738 7.018 0 40 JKAB CCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)cc1 139066013 CKUVOGBCVAVGQO-JOCHJYFZSA-N 486.568 5.193 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1Cl 197723880 MNLJLRRELHJAEV-UHFFFAOYSA-N 473.038 5.213 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2cccc(C(F)(F)F)c2)cc1 213714739 OVEDBDKEXNNTHI-SFHVURJKSA-N 476.520 5.087 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222572969 FEWMYWCFGQNMLP-HHHXNRCGSA-N 474.620 5.442 0 40 JKAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223073049 QBVNTADGJOYQAE-MHZLTWQESA-N 477.048 5.829 0 40 JKAB O=C(NCCC1=CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223073616 XCXLVGSNEPDDPT-SSEXGKCCSA-N 496.651 5.712 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 223109313 BHOLAAFQIIGIBH-LJQANCHMSA-N 473.853 5.433 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(CC)cc1 223217280 WEBXKRUPHYXVOA-NDEPHWFRSA-N 456.630 5.266 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 223281470 HAWSRYCNHUVJCV-FQEVSTJZSA-N 451.394 5.049 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1C(C)C 223294567 PYZQGGHXZXSQLT-NRFANRHFSA-N 494.657 5.584 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223399924 RSQWIAXYAYNWIP-CLJLJLNGSA-N 455.583 5.913 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 223481910 QCFIZMZJQJNPOA-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccccn1 223553822 YDBJXGSNFPWXHJ-XZOQPEGZSA-N 481.408 6.216 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 223778307 ZOLIWBLTNOAIFD-RPBOFIJWSA-N 476.001 6.489 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1C1CCCC1 223892676 HQEMSHAXFIJSID-FTJBHMTQSA-N 459.663 5.858 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)c(Cl)c1 224065475 MZEVXTIVFOIJOJ-SANMLTNESA-N 497.466 6.011 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1cccc(C)c1 224112084 UNKWANONHBDSCU-UHFFFAOYSA-N 453.538 6.414 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 224112169 YAHXKNQPXMGVCF-MUUNZHRXSA-N 488.697 5.703 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 224426478 AKBPHRSJLVLSQG-GOTSBHOMSA-N 483.399 6.495 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2OC)cc1COc1ccc(-c2ccccc2)cc1 224555753 ACWWSVQMDAWEMU-UHFFFAOYSA-N 453.538 6.592 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(Cl)s3)cc2)cc1 224727050 DGSSATUOYQQYLC-RPWUZVMVSA-N 494.041 6.775 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224735841 PSLZCWGXPMKGNA-CQSZACIVSA-N 486.237 5.240 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)c(OC)c1 224795029 HSMFXJVZZBBWBV-OALUTQOASA-N 476.421 5.100 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccccc2CN2CCCCC2)ccc1C 224822246 XPRCBYQSUMSGLF-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 224845503 JTUAAYSIDVRXMC-OAQYLSRUSA-N 453.385 5.255 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224849188 QSUTUHVODIGFOV-GOSISDBHSA-N 493.500 6.260 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1cc(Cl)ccc1O 224863679 DROQPNPNOQYWQL-RPWUZVMVSA-N 476.989 5.417 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2C)cc1 224872530 NFTGUNVBBJNOTL-UHFFFAOYSA-N 464.465 5.255 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1C1CCCC1 225027915 IASRSWFWTWCZTO-FCHUYYIVSA-N 458.414 6.564 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 225048531 HBLRCNKGMJWNKY-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 225099907 FKFIZHOGCQNKNF-SANMLTNESA-N 466.691 5.793 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 225310542 FAUDWRKVFMPVBB-NDEPHWFRSA-N 491.075 6.137 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 225564611 FFRCSQHGVKSEHA-SANMLTNESA-N 479.020 5.194 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1OC 225844894 ZNCHLUAGUAZFLO-CNGOPUHISA-N 492.641 5.711 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O 253390032 JPGOJQJBPLCRQP-PEUOOYPNSA-N 488.709 5.175 0 40 JKAB biogenic,in-vitro CC(C)CCC[C@]1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 257231284 GGAMARLYRBBEBJ-LLGBQNBKSA-N 457.655 6.759 0 40 JKAB O=C(O)c1ccc([C@@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1COc1ccccc1Cl 257240548 HUASAVVSAJDSDU-QFIPXVFZSA-N 485.367 5.572 0 40 JKAB CCc1nccn1CCCOc1cccc(CN2CCC(COc3ccc(C)cc3C)(OC)CC2)c1 257292091 QJXXYUNBIFVKMG-UHFFFAOYSA-N 491.676 5.591 0 40 JKAB Cc1ccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cnc5ccccc5c3)C4)CCOCC2)cc1 257298909 RNUJBEPQFVCAAQ-SVBPBHIXSA-N 454.614 5.604 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4[nH]ncc34)CC2)cc1OCc1ccccn1 257316077 VDZYPPBTKVVCHK-HXUWFJFHSA-N 470.573 5.031 0 40 JKAB O=C(O)c1cnc(N2CCC[C@@H]2c2cccc(Br)c2)nc1CCc1cccc(F)c1 257316393 VFKDKCLFZXUZGL-OAQYLSRUSA-N 470.342 5.203 0 40 JKAB Cc1ccsc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2C[C@@H](C)C[C@H](C)C2)c(Cl)c1 260924225 SGVKAVGUEWEEQK-KTIFSJKTSA-N 497.133 6.764 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4F)C3=O)cc2)cc1 408528406 GAUORTRQIUAYGV-UUYOSTAYSA-N 496.560 6.099 0 40 JKAB O=C1CS[C@H](c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)N1c1ccc(Cl)cc1 408553654 BGFGJTNCNBLOJR-AREMUKBSSA-N 480.416 7.504 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3cc(Cl)ccc3C)c(Br)c2)cc1 408555560 HEJOPYAFQGXJKT-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 408559655 AQVLYRNYKQASGU-UHFFFAOYSA-N 467.736 5.496 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(Br)cc2)n(CC)c1-c1ccc(Cl)cc1 408564537 ZFERCKSMPUFEEX-FLFQWRMESA-N 463.828 6.346 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)sc2c1CCC2 408573310 AXSHWSUFKWFKAY-RUZDIDTESA-N 492.622 5.050 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)Cc2ccccc2)cc1 408585800 IVOCAEAQUKVDID-UHFFFAOYSA-N 450.604 5.256 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2c(C)cccc2CC)cc1OCC 408619597 JTWBWNWJWLBEBT-UHFFFAOYSA-N 467.347 5.602 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC 408622587 PHLISXLRGNBUEV-UHFFFAOYSA-N 472.651 5.091 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(CC)cccc2CC)C2CCCCC2)cc1 408624388 TXLXPEDJWQQRIY-UHFFFAOYSA-N 472.651 5.172 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccccc3C)cc2)c1 408647625 SWFRQQBSGKCXNN-UHFFFAOYSA-N 460.530 5.305 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1cccc(C(F)(F)F)c1 408665514 MIGJQYNVSNDXCF-UHFFFAOYSA-N 477.266 5.303 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(C(=O)Nc4ccccc4)c3)C(=O)[C@@H]2C1 408689698 ZDFBCMOICHDQQG-ISKFKSNPSA-N 479.536 5.037 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(Cl)cc2)cc1 408694359 JNBUHUCLXUAARA-UHFFFAOYSA-N 497.780 6.001 0 40 JKAB CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12 408734872 GONFSRMBIJPOCM-NFJKTXFASA-N 467.874 5.930 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)c1 408749932 JZOHLALLSQARNT-QZTJIDSGSA-N 468.600 5.285 0 40 JKAB CCOc1cc(-c2nc(O)c3c(C)c(C)sc3n2)cc(Cl)c1OCc1ccc(Cl)cc1 408808397 GEICGOYLJMSFBX-UHFFFAOYSA-N 475.397 6.965 0 40 JKAB Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)c1 408838473 FPSCKGSXAPKTSG-DEDYPNTBSA-N 496.744 5.975 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(Br)cc3)N2[C@@H]1c1ccccc1 408988642 IQGOBUUJFMOCAN-HXUWFJFHSA-N 455.377 5.744 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1)c1ccc(Cl)cc1Cl 409000414 YBRHOFXFORYVPG-SFHVURJKSA-N 498.362 5.351 0 40 JKAB C[C@H](C(=O)Nc1cccc2ccccc12)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409024656 MKRQBJLBBFJWHH-LJQANCHMSA-N 460.555 5.425 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC)c4ccccc34)C2=O)cc1 409097622 NKJGHOOHOVKHGM-HZHRSRAPSA-N 476.554 5.312 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1ccc(Cl)cc1Cl 409111973 BCLXTGAERXKUKZ-UHFFFAOYSA-N 495.244 7.572 0 40 JKAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 409119705 TYHNCJNGVFKNMT-MHZLTWQESA-N 492.044 5.077 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c2ccccc12 409152350 AXHHFTMANCMTPW-RGVLZGJSSA-N 452.919 5.177 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(C)cc3)cc2)cc1 409173988 OUUHCVNORFZZDN-UHFFFAOYSA-N 470.616 5.315 0 40 JKAB Cc1ccc(S(=O)(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)n2C)cc1 409204247 DAUMBTNNKBOYHN-FLWNBWAVSA-N 496.657 6.686 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409360848 NQLXTKGZDGIZJB-UHFFFAOYSA-N 485.437 5.908 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(OC(F)(F)F)cc1)c1cn(CCC(C)C)c3cccc(c13)N2 524733171 BNDPRAUMXAASGO-HSZRJFAPSA-N 497.517 5.786 0 40 JKAB CCCN1CCCCCCCN(C(=O)CN2CCCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582874 DHODMFKBPWSROC-IAPPQJPRSA-N 497.724 5.507 0 40 JKAB COc1cccc2cc(Cl)c([C@@H]3CC(c4ccccc4Cl)=NN3C(=O)CCCC(=O)O)nc12 1554503260 SPQSDNZOEXYPBH-IBGZPJMESA-N 486.355 5.483 0 40 JKAB Cc1ccc(C)c(OCC(=O)Nc2cccc(Oc3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)c2)c1 692665 KVKBJECDFSPLAT-UHFFFAOYSA-N 492.531 5.914 0 40 JKAB CC1(C)CC(=O)c2c(oc3c2cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc23)C1 752709 UBPJXMBRYXMLGM-UHFFFAOYSA-N 498.398 6.304 0 40 JKAB CN(C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)C1CCCCC1 865816 TUCFWKBGCCTIQX-TZMCWYRMSA-N 491.377 5.772 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NC4CCCCC4)c(Cl)c3N2)cc1 866960 SYPVEUREICQVLF-HZPDHXFCSA-N 456.896 5.268 0 40 JKAB O=C(CSc1nnc(COc2cccc3ccccc23)n1-c1ccccc1)NCc1ccccc1 907514 UMGFBSJVXSZCAS-UHFFFAOYSA-N 480.593 5.408 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1ccccc1Oc1ccccc1 924453 BEGQQJJHDXVHOA-UHFFFAOYSA-N 497.555 5.992 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3ccc(C)cc3)cc2)n2ncnc2N1 956230 JWZISZVGQXDUQN-VWLOTQADSA-N 451.530 5.093 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@H](C)c4ccccc4)sc3c2)cc1 1059426 LSRWKEZERJCMEQ-QGZVFWFLSA-N 461.612 5.827 0 40 JKAB O=C(Oc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2cccs2)cc1)c1ccccc1 1072071 HKGDXHZAQZXNJN-UHFFFAOYSA-N 463.536 5.003 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1C 1861462 NTGGMSNWBICHNI-CSKARUKUSA-N 495.406 7.894 0 40 JKAB O=C([C@@H]1CC12CCC2)N(CCN(Cc1ccccc1)C(=O)[C@@H]1CC12CCC2)Cc1ccccc1 2069230 FGFAZMBQGMCLCE-UIOOFZCWSA-N 456.630 5.424 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3ccc(Br)cc3Cl)c3cc(C)cc(C)c3n2)c1 2079764 GECVYOCOWSMCNR-UHFFFAOYSA-N 495.804 7.195 0 40 JKAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N32)cc1 2094488 TUOMUVBXHBWSIN-BHBYDHKZSA-N 481.640 5.867 0 40 JKAB biogenic CCCCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)C1=O 2156217 ISHJBSPEXZGVMA-LITSAYRRSA-N 487.644 5.183 0 40 JKAB biogenic Cc1nc2sc3c(SCc4ccc(Cl)cc4Cl)ncnc3c2c2c1COC(C)(C)C2 2251853 FCNPVVSSSXOQRI-UHFFFAOYSA-N 476.454 6.998 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1F)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21 2284649 OXLONGPAUFJCCE-NDEPHWFRSA-N 498.565 7.115 0 40 JKAB CCCCCCSc1nnc2c3c4c(sc3nc(SCc3ccccc3)n12)CCCC4 2395001 ZQXIJYRHFCZMRX-UHFFFAOYSA-N 468.717 7.183 0 40 JKAB COc1ccccc1[C@H](Nc1ccccc1)[P@](=O)(OCC(C)C)c1ccc(N(C)C)cc1 2396887 MOBRBCZZXOQBCH-HVIPQOSHSA-N 452.535 6.148 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c23)CO1 2398598 LYVJVYVNXOXCMP-UHFFFAOYSA-N 469.031 6.244 0 40 JKAB CC[C@H](C)c1ccc(-n2c(N)c(C(=O)OCc3ccccc3)c3nc4ccccc4nc32)cc1 2399278 ZZSXJLNLJDWYAI-SFHVURJKSA-N 450.542 6.026 0 40 JKAB O=C(CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3)Nc1nccs1 2420915 FVHFMHDJLVBGFD-UHFFFAOYSA-N 475.624 5.583 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccc(F)c(F)c1 2444330 QTXXCUKOJSPFPF-UHFFFAOYSA-N 456.905 5.597 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1 2451924 IGUZNNKYDPICMF-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CSc1nc3cc(Cl)ccc3o1)CC2 2618806 KIVISZDQFRLCBO-RUZDIDTESA-N 495.000 5.765 0 40 JKAB COc1ccccc1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 2619692 CIHYTQHGZUXLIB-CQSZACIVSA-N 483.952 5.306 0 40 JKAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)c1cc(C)n(Cc2ccco2)c1C 2628097 BMJSABQMLDZESE-UHFFFAOYSA-N 478.548 6.310 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3Cl)C2=O)c2ccccc21 2646968 IXWYPXFXRFTNIK-NDEPHWFRSA-N 485.971 5.632 0 40 JKAB COc1cccc(Cn2cc3c(-c4ccc(C)c(C)c4)nnc-3c3cc4c(cc32)OCCO4)c1 2691957 FITSESTUTRZZLQ-UHFFFAOYSA-N 451.526 5.648 0 40 JKAB COc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)c1 2720711 NNBDAXGDMUUXBS-UHFFFAOYSA-N 484.581 5.223 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc2c1CC[C@@H](c1ccccc1)C2 2739355 SNUNYEFKAPWUBX-OAHLLOKOSA-N 487.524 5.670 0 40 JKAB O=C1C[C@@H](c2ccccc2OCc2ccccc2)c2cc(Br)c3ccccc3c2N1 2779924 KEUSDTSZTNJPBW-NRFANRHFSA-N 458.355 6.655 0 40 JKAB Cc1ccccc1-n1c(CSc2cc(Cl)ccc2Cl)nc2ccc(Cl)cc2c1=O 3050388 QJQUIHNUDFGWAF-UHFFFAOYSA-N 461.801 6.947 0 40 JKAB Fc1ccc2c(c1)C1=C([C@@H](c3ccc(Cl)cc3Cl)O2)[C@H](c2ccccc2)N2NC=NC2=N1 3073010 RJRSVCMVAQMCKK-XZOQPEGZSA-N 465.315 5.937 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OC(=O)c4cncc(Br)c4)ccc3c2=O)cc1 3312592 LXIOTWPNEGEUDD-UHFFFAOYSA-N 466.287 5.154 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)c3cc(O)c4ccccc4c3O)cc2)cc1 3335213 DOXNFIKBDJPTOU-UHFFFAOYSA-N 499.563 6.526 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 3534350 SGQWPAYXDQUHNZ-UHFFFAOYSA-N 482.539 6.489 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1 3534867 MVJBAVDYISYOOM-INIZCTEOSA-N 452.967 5.209 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)c3)nn12 4125370 KLXGEDHNUJYQOM-UHFFFAOYSA-N 478.647 5.148 0 40 JKAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1cc(Cl)ccc1Cl 6144777 GJSIDPAYJBXIKN-GFCCVEGCSA-N 499.397 5.040 0 40 JKAB O=C(c1ccccc1Cl)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 8431554 ANQRRKYSSTVYHH-SQIGGBMESA-N 495.837 8.084 0 40 JKAB O=C(c1cccc(Br)c1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 8431574 QSLMIHHIUOQVJE-HBSZIVNGSA-N 471.398 6.886 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC(F)F)cc2)c(OC)c1 8432308 NGPZLIZCFWECCI-ZJSXRUAMSA-N 452.457 5.548 0 40 JKAB COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C)cc1C)c1ccccc12 8432546 NCVQZGAEGDTBQB-UHFFFAOYSA-N 467.543 5.115 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2cc(C)cc(C)c2)cc1 8829282 ZVRBPQRCSFBOSR-AREMUKBSSA-N 460.574 5.660 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(Cl)c1 8835553 WVSJFEMUWSTYSN-UHFFFAOYSA-N 480.033 6.325 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccccc3)CC2=O)c1 8871386 QSJOXDSKFOSTLD-NRFANRHFSA-N 455.558 5.425 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1Cl 8899286 INMPHQXHRRJOEH-BJMVGYQFSA-N 497.776 6.880 0 40 JKAB O=C(N[C@H](OC[C@@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc(Cl)c1 9033462 DWGJOEKNMCQDLE-YXJHDRRASA-N 454.225 5.047 0 40 JKAB biogenic CC(C)CCN1C(=O)N(c2cccc(Cl)c2)[C@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C 9144762 CTWAVROOCBKSTF-HXUWFJFHSA-N 479.408 6.310 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 9159807 MAXCKUGARWMPAU-QHCPKHFHSA-N 498.337 6.035 0 40 JKAB COc1ccccc1-c1noc(CSc2nnc(Cc3ccccc3)n2-c2ccc(C)cc2)n1 9185037 JBLVDPHFUOKNAC-UHFFFAOYSA-N 469.570 5.517 0 40 JKAB O=C(Oc1ccccc1C1=NN(C(=O)/C=C/c2ccccc2)[C@@H](c2ccccc2)C1)c1ccccc1 9210587 OELHFAJAZKFNPN-WBLMUGCASA-N 472.544 6.297 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)c(F)c1 9222189 NXQKZLUNTJOIDV-UHFFFAOYSA-N 492.551 5.399 0 40 JKAB COc1cc(-c2cc(C(=O)N3CCCc4ccccc43)c3ccccc3n2)cc(OC)c1OC 9222691 BWQCUZATHMNZOD-UHFFFAOYSA-N 454.526 5.521 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 9355439 IJHZMNZSUUJDND-SLQAJWMNSA-N 462.980 7.795 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3C)c3cc(Br)cc(C)c3n2)cc1 9371750 CFICCVYXRJFMBN-UHFFFAOYSA-N 459.387 7.150 0 40 JKAB CCOc1ccc(-n2c(SCc3cn4c(C)ccnc4n3)nnc2-c2cccc(C)c2)cc1 9403093 QQRGZKIUKGMFIE-UHFFFAOYSA-N 456.575 5.285 0 40 JKAB CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(OC)cccc3s2)cc1 9445181 UDZNPJWINQYKOH-UHFFFAOYSA-N 475.636 5.148 0 40 JKAB O=C(OCc1nc(-c2cccnc2)no1)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2 9456653 KWKOEPRJKXUIIU-NBVRZTHBSA-N 476.492 5.229 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2cccc(OC)c2)cc1 9562083 ZEXKNXNELYTRAM-UHFFFAOYSA-N 460.559 5.072 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)Nc1ccc(Cl)cc1Cl 9664214 RINXDFSKUZDWTD-UHFFFAOYSA-N 470.790 6.642 0 40 JKAB COc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1OCC(=O)Nc1ccc(F)cc1 9671545 CIZLRAHGFGBLCE-UHFFFAOYSA-N 462.399 5.123 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1cccc(OC)c1 9674342 URWCPHDKNFKOFE-DHIUTWEWSA-N 484.581 5.177 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 9763607 GYHDWYDDGCEXSK-UHFFFAOYSA-N 469.397 5.896 0 40 JKAB COc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)c(Nc3cc(C)c(Cl)cc3OC)nc2c1 9858102 MMCRAUOKODCXBP-UHFFFAOYSA-N 498.992 5.462 0 40 JKAB CCOc1cccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2ccccc2O3)c1 9859665 VAGYJVGHCGOPKX-UHFFFAOYSA-N 487.556 6.109 0 40 JKAB COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc12 10068621 QTEMRDICIGPOTH-UHFFFAOYSA-N 468.442 5.036 0 40 JKAB CCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)c3cccc(F)c3)scc12 10247254 YZTNHWUCJQLTPP-UHFFFAOYSA-N 479.533 5.139 0 40 JKAB CCOc1ccc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1 11120440 BOKPZQPQZHWSFX-UHFFFAOYSA-N 450.560 5.023 0 40 JKAB Cc1nc(SCC(=O)c2ccc(NC(=O)CC(C)C)cc2)c2c(-c3cccs3)csc2n1 12638848 OCKCSKXKDZVTCZ-UHFFFAOYSA-N 481.668 6.688 0 40 JKAB CCN(CC)Cc1nc(S[C@H](C)C(=O)Nc2ccc(OC)cc2)c2c(C)c(C)sc2n1 12647852 LQJFJQIRVLTWIV-MRXNPFEDSA-N 458.653 5.278 0 40 JKAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 12972082 UNGNKNUQAOLGBD-UHFFFAOYSA-N 471.262 5.983 0 40 JKAB O=C(CSc1nnc(-c2cc(Cl)sc2Cl)c(O)n1)Nc1ccc(-c2ccccc2)cc1 12985930 NQWWRRDFYDYZFW-UHFFFAOYSA-N 489.409 6.010 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C(C)C)cc2)c1OC 13026046 MLLFRGORTXECDJ-AREMUKBSSA-N 490.600 5.867 0 40 JKAB C[C@@H]1CCN(C(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)c2ccccc2S1 13037893 RIMGURKZMLRZIV-SECBINFHSA-N 480.200 5.770 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)N4CCCCCC4)c23)C1 13065343 GTOAYJKGQCVZCJ-KRWDZBQOSA-N 457.709 6.214 0 40 JKAB CC(=O)Nc1cccc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)c1 13096895 DIICHYLIBPLJPV-UHFFFAOYSA-N 477.630 5.074 0 40 JKAB COc1ccc2c(COC(=O)c3oc4ccccc4c3COc3ccccc3)cc(=O)oc2c1 13145382 XPVAJDDAJVCRBV-UHFFFAOYSA-N 456.450 5.484 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)c2ccccc2F)cc1 13163402 NQUGYSRSRMQKTH-DTQAZKPQSA-N 456.473 5.126 0 40 JKAB CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]2[C@@]2(C)CC[C@H](O)C[C@]12O 13407578 ZAEXAXAPTAFPCD-OBROAFAOSA-N 462.715 6.125 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3nc2Cl)C(=O)c2ccccc2F)cc1OC 13561981 HADMFVQVUDYANM-UHFFFAOYSA-N 492.978 6.504 0 40 JKAB COc1ccc(Br)cc1-c1nc(-c2cccc(Cl)c2Cl)c(-c2ccccc2)[nH]1 13584218 TVVUZKJEZJSIHL-UHFFFAOYSA-N 474.185 7.489 0 40 JKAB O=S(=O)(Cc1c(Cl)cccc1Cl)NCCSCc1ccc(Cl)c(Cl)c1 13679303 CELMOICNIIFYAL-UHFFFAOYSA-N 459.247 5.653 0 40 JKAB Clc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)o2)cc1 13778325 XCSJALLHMVPCMG-OAHLLOKOSA-N 459.984 5.181 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 13785581 OINRPYJVRVQFJB-AOYPEHQESA-N 467.396 7.415 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)c1C 14076765 SDNHGAYPDUKCKM-ZWKOTPCHSA-N 491.617 5.116 0 40 JKAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14186151 DSLGANBLZFYQJV-CQSZACIVSA-N 464.971 5.399 0 40 JKAB Cc1cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 16042685 RGAIWFFHEZVADZ-XMMPIXPASA-N 479.573 5.455 0 40 JKAB biogenic Cc1ccc2nc(NC(=O)Cc3csc(NC(=O)Nc4cccc(Cl)c4)n3)sc2c1 16047498 QVQYFDPFSFJOGP-UHFFFAOYSA-N 457.968 5.540 0 40 JKAB Cc1cc(C)n(CC(=O)Nc2ccc(Cl)cc2)c(=O)c1-c1nc(-c2ccc(Cl)cc2)no1 16841743 LYYKBHKRVONHEP-UHFFFAOYSA-N 469.328 5.128 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccccc1 16844432 YKXCPYQFUMPWKN-UHFFFAOYSA-N 472.595 5.094 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3Cl)CC2=O)cc1 16903458 OBPGHUONVXGLBF-IFMALSPDSA-N 490.003 5.213 0 40 JKAB Cc1ccn(-c2ccc(NS(=O)(=O)c3ccc4oc5cc(N6C=NN=NC6)ccc5c4c3)cc2)n1 20426621 NRSABHVCHJVGIM-UHFFFAOYSA-N 485.529 5.054 0 40 JKAB CC(C)C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccccc1 20460235 QWLQBQIPNLHXLV-WMZHIEFXSA-N 497.488 5.439 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1 20487761 PUWOOCHKSHIYDJ-MHZLTWQESA-N 470.594 5.624 0 40 JKAB COc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1Cl 20493395 JACUPYAHWPKXBD-DEOSSOPVSA-N 499.032 5.046 0 40 JKAB COc1ccc(CN2COc3ccc4c(=O)c(-c5ccc(Cl)cc5)coc4c3C2)cc1OC 20646415 VRMZVHVVONQYNV-UHFFFAOYSA-N 463.917 5.483 0 40 JKAB biogenic Cc1nc(S[C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)n(C[C@H]2CCCO2)c1C 21568771 BTJCZSSXCJXXEX-HYBUGGRVSA-N 465.619 5.377 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1Cl 22232155 OHQZHAVGJNDKBL-UHFFFAOYSA-N 493.412 5.286 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Cl)c4Cl)cc3n2)cc1 22704025 SLWYUYNQHCVUJZ-UHFFFAOYSA-N 468.388 6.134 0 40 JKAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 22746850 WTDHOQYLKNXUQC-GTWFGUSFSA-N 488.653 5.045 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)o1 24991923 YEVBWUPXKHZGCH-LAUBAEHRSA-N 491.544 5.608 0 40 JKAB O=C(NCc1ccccn1)c1cc(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 25186127 JMYKEEIOCPETAL-UHFFFAOYSA-N 471.973 5.641 0 40 JKAB CC1CCN(C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)NC(=O)c2ccccc2)CC1 26964566 XIQRILOCKRFGFP-XQNSMLJCSA-N 483.395 6.283 0 40 JKAB O=P(O)(O)[C@@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 27987239 ZZJOMEARMHMSDN-HSZRJFAPSA-N 453.866 5.159 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)ccc1NC(=O)c1cc2ccccc2o1 32114746 UBIOXZOBQSVENO-UHFFFAOYSA-N 463.946 5.774 0 40 JKAB CCc1ccc(NC(=O)c2nc(SCc3ccccc3)ncc2Sc2ccc(Cl)cc2)cc1 32622452 LCDWNPQLQQSYDU-UHFFFAOYSA-N 492.069 7.388 0 40 JKAB C[C@H](CNC(=O)c1cccnc1Sc1ccc2c(c1)OCCO2)c1nc2ccccc2n1C(F)F 32907014 CNKAKMJHMKPAPL-OAHLLOKOSA-N 496.539 5.282 0 40 JKAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 32967175 IYUHSRGMAHYMJS-UHFFFAOYSA-N 462.912 5.043 0 40 JKAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 32970851 POHUERWJXXNMEV-UHFFFAOYSA-N 463.921 5.339 0 40 JKAB Cc1ccc(-c2cc3c(N4CCC(C(=O)NCCc5ccc(Cl)cc5)CC4)nccn3n2)cc1C 33266677 UGLYAZMEVYLTFT-UHFFFAOYSA-N 488.035 5.242 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 33720748 OPTPUWSPZOLLQI-GFCCVEGCSA-N 469.825 6.042 0 40 JKAB O=C(COc1ccccc1Cl)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 33751660 QQKNLCKVXQFCCL-UHFFFAOYSA-N 474.369 5.138 0 40 JKAB CC(C)c1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4Cl)c(=O)c32)cc1 35399729 WPNXZAJVFTUIAC-UHFFFAOYSA-N 484.987 5.815 0 40 JKAB O=C(NCc1cccc(CN2CCCC2)c1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 38831357 AYROCIYAAKTLOS-UHFFFAOYSA-N 460.449 5.118 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1)c1ccccc1 39762357 VMTONNMUBOPGDR-FQEVSTJZSA-N 476.020 5.682 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)/C=C/c3ccco3)[C@@H](c3ccc(Cl)cc3)[C@@H]2C1 40487511 MYVVCVIUXNOTSY-SMVASBRRSA-N 491.418 7.669 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)Nc3nnc(SCc4ccccc4C)s3)no2)cc1 46086990 YOKSHVHIXVENCH-UHFFFAOYSA-N 480.615 6.225 0 40 JKAB Cc1nc(N2N=C3/C(=C/c4ccccc4Cl)CCC[C@H]3[C@@H]2c2ccccc2Cl)sc1C(=O)O 51330196 ONUOOOBDZQOZPY-KHCBBPPGSA-N 498.435 7.258 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3ccsc3c2=O)cc1C 57428516 NLVLGFMVFDEVAY-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB Fc1ccc(Cn2nnnc2[C@@H](c2ccc(Cl)cc2)N2CC=C(c3ccc(F)cc3)CC2)cc1 57613862 UHPBKULJGNJPLZ-RUZDIDTESA-N 477.946 5.532 0 40 JKAB aggregator CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642152 LXFUMNVCCITVKR-DEOSSOPVSA-N 490.627 5.569 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(Sc3ccccc3Cl)cc2)ccc1OCC(N)=O 58048667 QKBYYMBXINEXRX-NTUHNPAUSA-N 468.962 5.016 0 40 JKAB CCCc1ccc(-c2nc(NC(=O)c3sc4nc(COC)[nH]c(=O)c4c3C)sc2C)cc1 58312137 DRBXDMWFUXZYHD-UHFFFAOYSA-N 468.604 5.076 0 40 JKAB COc1ccc([C@@H](NCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C(F)(F)F)cc1OC 62587452 KQTYEWWTBPNCNS-QGZVFWFLSA-N 471.690 5.496 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N3CCCc4ccccc43)nc3ccsc3c2=O)c1 67216871 WQHLXUCEKGRBPJ-UHFFFAOYSA-N 461.612 5.136 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@@H]2CCCN2C(=O)OCc2ccccc2)cn1)C1CCC1 72215437 CVKXVTHUENWKDH-QFIPXVFZSA-N 451.567 5.849 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)NCc1ccc(F)c(Cl)c1 72328277 YJLMGFPFCPBLTQ-UHFFFAOYSA-N 494.400 5.302 0 40 JKAB O=C(c1cnc2ccc(Cl)cc2c1NCc1cccc(Br)c1)N1CCCCC1 72328472 ASTMUIHFADTQSJ-UHFFFAOYSA-N 458.787 5.889 0 40 JKAB COc1ccc2cc([C@H]3CC(c4cccc(C)c4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1 95532166 FYYVMZFNLAXQMQ-JOCHJYFZSA-N 465.937 5.138 0 40 JKAB O=C(O)CC/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1)c1nc2ccccc2s1 96767643 XZQHXMFBGSYNQV-CYVLTUHYSA-N 485.996 7.208 0 40 JKAB CCC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 100521163 NSSLGIILDWAHKW-PDPQZYGGSA-N 475.588 6.101 0 40 JKAB CCOc1cc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)ccc1O 100572976 WODVOZFSTVXAET-UHFFFAOYSA-N 496.567 5.371 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)c1ccc(Br)cc1 101189155 CPFJCFXXSUVKRI-UHFFFAOYSA-N 460.397 5.231 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 102187832 WREFFVGYBCSQGV-USJZOSNVSA-N 461.967 5.239 0 40 JKAB O=C1[C@H]2CCC[C@H]1CC(C(=O)N(C[C@H]1CCCO1)c1nc(-c3ccc(Cl)cc3Cl)cs1)C2 102316887 KKJDGWQFKWRFNC-RLFYNMQTSA-N 493.456 6.024 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@H](c3cccc(Cl)c3)C2=C(O)C1 102525414 GQXTWSVHIJXJBC-MUUNZHRXSA-N 471.000 7.375 0 40 JKAB COc1ccccc1[C@H]1C2=C(O)CC(C)(C)CC2=Nc2ccccc2N1C(=O)Cc1ccccc1 102734320 XYHIFLDYKUFLEY-LJAQVGFWSA-N 466.581 6.730 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)c1 103060767 PPPMMRLXRFQCQC-UAFMIMERSA-N 466.676 6.351 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2 103083360 RWPGAMRVKXMDAW-SILNSSARSA-N 482.605 6.586 0 40 JKAB COc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(c4cccc(Cl)c4)[C@@]2(C)Oc2ccccc23)cc1 104785705 XVJVMOQETDEOBP-HWBMXIPRSA-N 479.989 5.148 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1F 107028369 FSOJZIWLCMLFNZ-UHFFFAOYSA-N 460.343 6.187 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 107930787 UTIYQDAZXLUTCE-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1c1ccc(Cl)cc1 113835396 CKJRZLWWBYHLCG-PCLIKHOPSA-N 471.965 7.313 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1Cc1ccc(F)cc1 214251601 USUMSSOXTNPZTR-LPYMAVHISA-N 453.922 6.295 0 40 JKAB CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)c(Cl)c1O 222603875 CAWYIBRCNXTKMN-POJUEXTFSA-N 468.804 5.191 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 222776392 JZHVAEJRLWTRJG-NDEPHWFRSA-N 490.619 5.234 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222838871 ADKGXCHCYFZSMB-QGZVFWFLSA-N 489.830 5.923 0 40 JKAB COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)Cc2ccc(Cl)cc2)cc1 222846787 YRBPEAUMCXVACM-GOSISDBHSA-N 485.411 5.278 0 40 JKAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 222931655 XLJPQPHHHMAWNV-SFTDATJTSA-N 455.425 5.263 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 222943114 XWDBJHIRFUZFFS-HSZRJFAPSA-N 461.071 5.587 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 223073405 IFTHAQSHKGNUCM-SFTDATJTSA-N 490.398 5.252 0 40 JKAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccc(Cl)cc2)c1 223180630 LIKSGKYGWQVBHN-IBGZPJMESA-N 483.033 5.210 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 223212119 UUNOMKTUPYYOLC-DEOSSOPVSA-N 452.639 5.393 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 223472758 SUWRHURWYMHIIK-KRWDZBQOSA-N 481.033 5.055 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1 223592417 BHBFJFNYELBWOW-WXVAWEFUSA-N 493.047 5.582 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 223606632 CQQHXLBWIRVACZ-HXUWFJFHSA-N 465.059 5.485 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 223893747 PAZISWPKCVPYFK-JOCHJYFZSA-N 483.867 6.303 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223961992 SDRFDCFXEMGCPP-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2ccccc2Cl)cc1 224249221 HVGLGLOVCXAIGM-JCMHNJIXSA-N 487.046 5.231 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 224436292 BMISAPPMZWHYJN-DEOSSOPVSA-N 491.459 5.855 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224451300 FVRASLNWRUWSAM-MHZLTWQESA-N 474.620 5.540 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1cc(C)cc(C)c1 224533042 CHVYGQSPIRSDKZ-UHFFFAOYSA-N 472.354 6.435 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3C)cc2)s1 224658558 ZCFSABVVINLXNW-DQEYMECFSA-N 457.624 6.729 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)c1ccc2ccccc2c1 224688309 IYFCBCMSYVPSSW-UHFFFAOYSA-N 493.028 5.432 0 40 JKAB Cc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224751888 YUNSCRZLWUYBCW-VWLOTQADSA-N 482.668 6.383 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c(C)c1 224815524 MLRWPHBVFOGDJY-GDLZYMKVSA-N 498.667 5.690 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224818360 UPADJWOAHRMCNZ-MUUNZHRXSA-N 488.697 5.701 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 225099201 NTLFDUFTIJNBLR-QHCPKHFHSA-N 491.459 5.937 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 225142779 SQMSXLAKUQXIPQ-KRWDZBQOSA-N 463.405 5.238 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 225250362 DOTLPOZACFBKSI-SJORKVTESA-N 467.462 5.808 0 40 JKAB O=C(Cc1ccc(-c2csc(-c3ccncc3)n2)cc1)N(Cc1ccccc1)Cc1ccccc1 225339690 FABBODYPSLFHIH-UHFFFAOYSA-N 475.617 6.644 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1C(C)C 225527059 QAUGVNPPJWYCEO-DQEYMECFSA-N 461.635 5.082 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)c1 225652157 HMQBVYQIMQWXOX-SVBPBHIXSA-N 499.615 5.321 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@@H](c2nccnc2Oc2cccc(F)c2)C1 257317001 VHXOGECYUUWFKL-LJQANCHMSA-N 471.492 5.010 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1C[C@H]1CCCO1 260912039 DXRIHTNRCXHWKH-NPFVIJTESA-N 473.429 5.331 0 40 JKAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260945417 UXXBPJHHJWWCEK-OYHNWAKOSA-N 483.461 5.294 0 40 JKAB O=C(CSCc1ccc(Br)cc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 408575865 OAMCQBDLBLDPFM-UHFFFAOYSA-N 470.476 6.789 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)ccc21 408617733 IYOIIYPGAQKACL-INIZCTEOSA-N 469.994 5.261 0 40 JKAB COc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccccc1 408624050 TZSAEOJVFHHBBC-UHFFFAOYSA-N 459.929 6.972 0 40 JKAB CSc1nc(N2CCCC2)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)sc2n1 408637285 ZNISXTFJMVNALB-UHFFFAOYSA-N 472.945 5.938 0 40 JKAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1C 408643084 FMFLZQUXCGXAOG-ZFUCPZCZSA-N 499.394 5.048 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408643869 QDKXZLYHASJOMU-CQSZACIVSA-N 475.759 6.431 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2cccc3ccccc23)cc(C)c1Br 408644075 DMLMSWFNNGFZEU-UHFFFAOYSA-N 497.389 5.510 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccccc2Oc2ccccc2)cc1 408677740 RDGZDHSERQSSNE-UHFFFAOYSA-N 462.505 6.229 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2ccccc2C)cc1 408693778 DKDYXKQCUVNAPB-UHFFFAOYSA-N 460.537 6.596 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(C)cc2)cc1 408694326 JBMCLRJDFSFYHW-UHFFFAOYSA-N 476.536 6.296 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2cccc(F)c2)nc1-c1ccc(Br)cc1 408696406 BBYLPXLSXDKOIE-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2C)n1 408697182 FSRZCMOOAUBFQN-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2cccc(Cl)c2)cc1C 408698214 MGCBMVVVETXQRA-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(Cl)cc3)n2)c1 408698949 QFYAKQCUOPZTPH-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccc(F)cc1 408705283 BDWFTPHCPSBMRG-UHFFFAOYSA-N 472.607 5.303 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(C)cc2)cc1 408728589 PFYKEVNWMKXWBS-UHFFFAOYSA-N 486.593 5.651 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 408777631 DQIIARDVHTYYOT-SUAMDDGLSA-N 474.029 6.505 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 409003115 DNRMPBSVVOHFHQ-UHFFFAOYSA-N 475.825 5.609 0 40 JKAB CC(C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C1=O 409016974 CDHKOGHBAVKDFZ-VCHYOVAHSA-N 450.329 5.612 0 40 JKAB CCc1ccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409025887 ZOVSQJFPNBTTNG-UHFFFAOYSA-N 487.419 5.154 0 40 JKAB COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1cccc2ccccc12 409038327 VIQWCXBADUQEMU-UQQQWYQISA-N 480.589 6.032 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn([C@H](C)CC)c4ccccc34)C2=O)cc1 409089492 NXBTYZUAYODOSA-DMGPTTAYSA-N 477.586 5.686 0 40 JKAB CCN1C(=O)/C(=C\c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)c2ccccc21 409114241 GOPFKEHUVDFWES-BKUYFWCQSA-N 478.386 6.252 0 40 JKAB CCCc1sc2nc(SCCOc3ccc(C)cc3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409120484 VYRLDMUSPXGMTD-UHFFFAOYSA-N 478.683 6.804 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1 409146808 KYGKWKHUMFWDHY-UHFFFAOYSA-N 484.621 6.260 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(C(C)C)c4ccccc34)C2=O)cc1Cl 409178927 KNZVJOZGYYSVNQ-UFFVCSGVSA-N 467.978 5.859 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)C1=O 409217669 RIKJCVRXHYHHGV-ANKPHQHTSA-N 494.396 5.950 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 409272862 SYVNVYNWHCMICT-UHFFFAOYSA-N 491.440 6.170 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3cc(Cl)ccc3Cl)sc2c1 409336867 QQAQMYSMANEMIG-SEEPXDQQSA-N 487.433 6.207 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367247 NQRIDQIRZRGXOW-UHFFFAOYSA-N 485.049 5.712 0 40 JKAB COc1cccc(C(=O)N2CCC[C@@H](Cc3ccc4cc[nH]c4n3)CC2)c1OCc1ccccn1 585261998 WAQCRXQANIKRPM-HXUWFJFHSA-N 470.573 5.031 0 40 JKAB CCCc1ccc(OCc2nc(CCC)c(-c3ccc(Br)cc3)cc2C(=O)O)cc1 585265711 YVODBLWUEXPLPU-UHFFFAOYSA-N 468.391 6.693 0 40 JKAB O=C(NCc1ccc(Oc2cccnc2)c(F)c1)N1CCO[C@@H](c2ccc(F)c(Cl)c2)C1 589774307 VXASWFHDOHOFRR-JOCHJYFZSA-N 459.880 5.089 0 40 JKAB O=C(CCCn1cncn1)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643569254 QHCUAIJVLAEYRO-UHFFFAOYSA-N 459.638 5.448 0 40 JKAB O=C(COc1ccccc1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570621 LCIQJPIIISAVSD-UHFFFAOYSA-N 476.661 5.192 0 40 JKAB CCN1CCCCCCN(C(=O)C[C@@H]2CCCCO2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582981 XRNUVJNVFZCCKY-ZEQRLZLVSA-N 472.670 5.304 0 40 JKAB O=C1C[C@@H]2CCN(C(=O)CCc3ccccc3)C[C@@H]2CCOc2ccc(-c3ccccc3)cc2N1 1534646191 DHVYRWCZJRZJEY-UIOOFZCWSA-N 468.597 5.562 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4cnccc34)CC2)cc1NCc1cccnc1 1848355883 PVAKMVMARFQADZ-HSZRJFAPSA-N 464.613 6.035 0 40 JKAB Cc1cc2cc(CN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C 884675 ACACABPQHLLVRL-UHFFFAOYSA-N 451.592 5.745 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)[C@@H]1COc2ccccc2O1)c1cccc(F)c1 930991 YTKVZRCJBDQJEQ-ZCYQVOJMSA-N 494.588 5.250 0 40 JKAB Cc1cc(C)c2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)c(C)cc2c1 932949 CCTOERDVRXGPAM-UHFFFAOYSA-N 483.659 5.065 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2cccc(C(F)(F)F)c2)cc1 982762 OJWBTEIZNNZYLR-UHFFFAOYSA-N 490.547 5.971 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 1065247 UQFMVWUPNNGDJG-INIZCTEOSA-N 452.190 5.520 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4ccc5ccccc5c4)ccc3o2)cc1Cl 1413890 SAUWMWAGQCZMTB-UHFFFAOYSA-N 458.901 6.328 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 1513471 JJDDHOIKKMAQQR-UHFFFAOYSA-N 476.602 5.293 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1Cl 2062933 PUKOQZLBANFVEN-YCIYHOANSA-N 478.773 5.552 0 40 JKAB CCCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)cc1Br)Nc1ccccc1-2 2084030 IDAQKDIAJILONR-LJQANCHMSA-N 489.395 5.324 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1cc(Cl)ccc1OC)N(C(C)=O)c1ccccc1-2 2104193 VONYCGSABMWFPG-QHCPKHFHSA-N 485.009 5.927 0 40 JKAB CCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c3ccccc3n2)cc1 2108044 PLCVYGOBLMLCAW-UHFFFAOYSA-N 469.610 6.146 0 40 JKAB CCOc1ccc(-c2nc(C(=O)NCCc3ccc(OC)cc3)cc3c2[nH]c2ccccc23)cc1OC 2113084 AKHVCJIUEMOKME-UHFFFAOYSA-N 495.579 5.772 0 40 JKAB biogenic COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OCc5ccccc5)c4)cc3n2)cc1Cl 2139024 XQQDEQCSJPITCY-UHFFFAOYSA-N 498.970 6.222 0 40 JKAB COc1cccc(-c2c(NC(=O)c3ccc(Cl)cc3)n(-c3ccc(C)c(C)c3)nc(C)c2=O)c1 2214027 LSYCBGKHBYBJAP-UHFFFAOYSA-N 473.960 5.739 0 40 JKAB CCCCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 2314548 BJCOECNWGMWMAM-IBGZPJMESA-N 482.675 5.783 0 40 JKAB CC[C@H](Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)Nc1ccc(Br)cc1 2326235 JXROCCNKFMXJAG-HNNXBMFYSA-N 492.464 5.146 0 40 JKAB CSc1nc2n(n1)[C@@H](c1cccs1)C1=C(N2)c2ccccc2O[C@@H]1c1ccccc1Cl 2336799 PPGHRDKZBCWZPC-LEWJYISDSA-N 465.003 6.275 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2ccccc2Br)cc1 2360187 OLBBXYHEOFVMKD-UHFFFAOYSA-N 465.347 5.304 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4SC=C(c5ccc(Cl)cc5)N42)c2ccccc2CC3)cc1 2368784 YQSSRTDUQBXHAR-SANMLTNESA-N 456.998 7.164 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccccc2)c1 2713448 FKSJBDNSOJNYHK-UHFFFAOYSA-N 469.566 5.539 0 40 JKAB CC(=O)Nc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1 2714667 OFHKNBZAEBZBRH-UHFFFAOYSA-N 453.933 6.443 0 40 JKAB C[C@@H](Nc1ccc(Br)cc1)c1nnc(SCC(=O)NC(C)(C)C)n1-c1ccccc1 2738552 KNSJONRSHKYADS-OAHLLOKOSA-N 488.455 5.210 0 40 JKAB CN(Cc1ccccc1)C(=O)CSc1nc(NCc2ccc(Cl)cc2)c2ccccc2n1 2941451 FIWCSEHEDSWCAJ-UHFFFAOYSA-N 463.006 5.646 0 40 JKAB CCn1c(CSCc2c(Cl)cccc2Cl)nnc1SCc1c(F)cccc1Cl 3134831 MAFOXORTKYPREO-UHFFFAOYSA-N 476.857 7.123 0 40 JKAB CCc1ccc(C(=O)CSc2nnc(-c3ccccc3OC)n2CCc2ccccc2)cc1 3223058 CWFZYKSAZLESAS-UHFFFAOYSA-N 457.599 5.734 0 40 JKAB Clc1cccc(Cl)c1COc1c(Br)cc(Br)cc1Br 3251653 HCOUHUAFHAOXAG-UHFFFAOYSA-N 489.816 6.860 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc4cc(C)c5ccccc5n34)ccc21 3278785 AQPYDJLJXONHPL-UHFFFAOYSA-N 465.582 6.050 0 40 JKAB CCN(C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)c1cccc2ccccc12 3279204 BXXRZKSNMMDLQO-UHFFFAOYSA-N 476.536 5.297 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccccc2)n1C 3283490 DPGHHKXXRAEPEH-UHFFFAOYSA-N 478.599 5.118 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1 3316494 UKPKYYGVBCOHCF-UHFFFAOYSA-N 471.431 5.345 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)c1C 3328183 OTQLGLNNMVDDFP-UHFFFAOYSA-N 485.418 5.511 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(S[C@H]3CCCCC3=O)n2-c2ccc(Br)cc2)cc1 3338386 QVSXCCCODIBOFK-NRFANRHFSA-N 484.463 6.598 0 40 JKAB Brc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(Br)c1 3362555 PDLDIAIEIAICPC-UHFFFAOYSA-N 462.166 6.676 0 40 JKAB Cc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1Br)C(Cl)(Cl)Cl 3406216 FZSQTPWZOFQJAL-OAHLLOKOSA-N 495.657 5.170 0 40 JKAB Cc1ccc([C@@H]2O[C@@H](COCc3ccc(Cl)cc3)[C@@H](OCc3ccc(Cl)cc3)[C@H]2O)cc1 5882295 JCRFRNVHMVKZKM-ASDGIDEWSA-N 473.396 5.905 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2Cl)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1OC 6074645 XPICPSGYXXMHPE-HSZRJFAPSA-N 484.980 5.249 0 40 JKAB COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2ccc(OC)c(OC)c2)c2ccccc2)cc1 6075018 MZFUVLDEBLXFBO-VWLOTQADSA-N 476.573 5.015 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)N(c2ccccn2)C2CCCCC2)c1C 6131005 VJFXVSCYHLPFNG-UHFFFAOYSA-N 491.657 6.096 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 8439927 ZDSHZQWEPNGPAA-UHFFFAOYSA-N 495.984 6.195 0 40 JKAB COc1ccc(C(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@@H]3[C@H]2c2ccc(Cl)cc2)cc1 8444214 QFMUQNCPIUHLDZ-OXZUNVDTSA-N 491.418 7.439 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cccc12)c1ccc(F)cc1 8722178 NMTWFRFVOFVKED-UHFFFAOYSA-N 454.284 6.387 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)[nH]1 8753493 SQYOBCHARQPLON-UHFFFAOYSA-N 454.548 5.603 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3ccc(C)cc3C)c(S(=O)(=O)c3ccccc3)c2N)cc1 8768611 PKZAMQOFAFAOER-UHFFFAOYSA-N 476.623 6.063 0 40 JKAB O=C(Nc1c(-c2cc(=O)oc3cc4c(cc23)CCC4)oc2ccccc12)c1ccc2c(c1)OCO2 8879777 WKTRCSQUMRRJTD-UHFFFAOYSA-N 465.461 5.676 0 40 JKAB biogenic COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)/C=C/c3ccc(Cl)cc3)s2)cc1 9062342 SJEYTRAPFVVAIL-OVCLIPMQSA-N 490.972 5.771 0 40 JKAB COc1ccc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)c(OC)c1 9101910 ILQFIZDUZDLOFD-UHFFFAOYSA-N 479.483 5.058 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC 9161194 VHLWSQUFZJANOZ-MHZLTWQESA-N 498.579 6.132 0 40 JKAB CC(C)c1ccc2oc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nc2c1 9209501 DPMDICZOQZFHBH-UHFFFAOYSA-N 481.404 8.392 0 40 JKAB COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)cc1OC 9280840 SBYSBUXPPSFTJO-ZPJFYFFZSA-N 474.601 5.164 0 40 JKAB O=C(NC(=S)Nc1nc2ccc3ccccc3c2s1)c1ccc(C(=O)c2ccccc2)cc1 9368804 QRBWQCPLEMGEEY-UHFFFAOYSA-N 467.575 5.807 0 40 JKAB CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)n1Cc1ccccc1)N(C)C 9375648 XPSZYWZSXOZIBU-RLWLMLJZSA-N 499.684 6.125 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(Br)cc2)cc1 9404275 YWLXPQFSNMVULD-QFIPXVFZSA-N 455.377 5.298 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCC)cc1OC 9409245 BGWMZFHNOHMQFF-AREMUKBSSA-N 463.578 5.705 0 40 JKAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1 9427542 FHBUTPZAVYQZTP-UHFFFAOYSA-N 479.627 5.376 0 40 JKAB CCOc1cc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc(OCC)c1OCC 9427940 WUWPGCIEOIANNN-UHFFFAOYSA-N 451.523 5.064 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(Br)c2)cc1 9460887 MMGWILSYFVCSPU-JTHBVZDNSA-N 498.218 6.762 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(C)cc2)N2N=CNC2=N3)c1OC 9488274 PUZKQFJLGCJRED-AZGAKELHSA-N 486.959 5.470 0 40 JKAB C[C@H](Sc1nnc2n1CCCCC2)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9503675 KZGAXBIFIQYHOS-KXBFYZLASA-N 469.998 5.109 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Cl 9526021 RMCWKGJITOAVLW-UHFFFAOYSA-N 466.921 5.341 0 40 JKAB C[C@H]1CCN(C(=O)COC(=O)c2ccccc2CSC2=NCCS2)c2ccccc2S1 9556189 DLVIAAIOOOIORG-INIZCTEOSA-N 472.657 5.097 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9592612 ZEFLDBAOGQNANN-SFHVURJKSA-N 476.001 6.108 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)c1C 9632320 ZKHZWFJUOWAJDZ-UHFFFAOYSA-N 478.593 5.172 0 40 JKAB CC[C@H](C)c1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 9667614 VJEGXAVEOQEWND-LEWJYISDSA-N 471.576 6.288 0 40 JKAB CCN(CC)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2cc(OC)c(OC)cc2s1 10067006 ROPANXLLIIQKHB-UHFFFAOYSA-N 467.635 5.181 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(NC(C)=O)cc2)cc1Cl 10119238 JNGCOXAOLRMXMU-UHFFFAOYSA-N 461.905 5.048 0 40 JKAB COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc(Br)s3)nc12 10187688 YNSITLGPXYWLCQ-UHFFFAOYSA-N 474.405 5.679 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccccc1 10314730 KEOFXYWWDZSPPQ-FQEVSTJZSA-N 499.592 5.231 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 10449720 LRBJJWDSDMPNLQ-MRXNPFEDSA-N 475.397 5.167 0 40 JKAB COc1ccccc1N[C@@H](NC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 11027018 CAVYSPUIATUHGM-DVJZZOLTSA-N 460.616 5.511 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(C(C)C)cc2)cc1 12192756 MOXUYMGJPNOWAR-AHWVRZQESA-N 461.403 7.123 0 40 JKAB CCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccc5ccccc45)=NN23)cc1 12436910 RWRKVLHJSPKAIA-VEEOACQBSA-N 462.593 7.651 0 40 JKAB Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 12477959 RICUGURXNFMROZ-VWLOTQADSA-N 499.080 5.205 0 40 JKAB COc1ccc(C2=NNC(c3ccc(C(C)(C)C)cc3)=Nc3ccc(Br)cc32)cc1OC 12486222 CCHCJDUHGFBFIU-UHFFFAOYSA-N 492.417 6.198 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)Oc1c(Cl)cc(Cl)c3ccc(C)nc13)oc1ccccc12 12528828 VTBBRHXFUHZSNU-AWEZNQCLSA-N 495.362 7.164 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12578957 FIYXCLGNVAKRNP-WEVVVXLNSA-N 473.809 5.473 0 40 JKAB CC(=O)N(c1nc(COC(=O)c2cncn2-c2ccc(F)cc2)cs1)c1cccc(C)c1C 12604241 VCOJTOGSDPNSBD-UHFFFAOYSA-N 464.522 5.126 0 40 JKAB CCCCN1C(=O)C[C@@H](C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)[C@@H]1c1ccc(OC)cc1 12786483 IJTGVNVEOYLCLM-VWNXMTODSA-N 465.594 5.008 0 40 JKAB COC(=O)c1ccc(COc2cc(O)c3c(c2)/C=C/CCCC(=O)CCC[C@H](C)OC3=O)cc1 12872129 AVRSAONDHMUSDF-PYJQOMOHSA-N 466.530 5.240 0 40 JKAB CCCc1nc(CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2C2CCCCC2)cs1 12898076 PLVRKXYVXXJFQW-UHFFFAOYSA-N 488.679 6.177 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(COc2ccccc2Cl)n1C)c1cccc2ccccc12 13120486 UWXFCJRIIDCHKJ-MRXNPFEDSA-N 466.994 5.170 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)[C@@H](C)c3nc4ccccc4s3)c2)cc1 13127589 HICJPDZSZDJPNH-SFHVURJKSA-N 479.627 5.263 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1c2ccccc2Oc2ccccc21 13129506 FTOLMWYZRGGXSN-UHFFFAOYSA-N 492.597 5.136 0 40 JKAB O=c1oc2ccccc2c(O)c1C(c1ccccc1OC(F)F)c1c(O)c2ccccc2oc1=O 13301862 MNALZKVSGJETHZ-UHFFFAOYSA-N 478.403 5.092 0 40 JKAB COc1ccccc1CN(C(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccc1C 13497432 XMWCFKVYYCNMEE-SANMLTNESA-N 476.642 5.898 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 13497930 MGLKTEOKHVQPHR-SANMLTNESA-N 462.615 5.523 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13498237 LHHYDETZSWCVGH-HHHXNRCGSA-N 474.626 5.635 0 40 JKAB CC[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712504 JXFDQGQRKSQHCK-INIZCTEOSA-N 469.312 5.196 0 40 JKAB CCOc1ccc(-c2c/c(=N\c3nc(-c4ccc(OC)cc4OC)c(C)s3)c3ccccc3o2)cc1 13731480 IMOCXOQLAKWFFL-BGABXYSRSA-N 498.604 7.180 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)CCc1ncc(-c2ccc(F)cc2F)o1)c1ccccc1 14068862 BPFRHDIZRDATFB-QGZVFWFLSA-N 475.495 5.682 0 40 JKAB COCCn1c(SCc2nc(-c3ccccc3Cl)no2)nnc1-c1ccc(Cl)cc1 14075510 XMWPURYIMRNXAZ-UHFFFAOYSA-N 462.362 5.241 0 40 JKAB Cc1cc(CSc2ncccc2C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)no1 14117466 JZEPHWIUJIGPBP-UHFFFAOYSA-N 462.600 5.925 0 40 JKAB O=C1CCCN1c1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1 14125553 DJLZFWUELJVNFN-UHFFFAOYSA-N 492.626 5.171 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCC2)Nc1cc(C(F)(F)F)ccc1Cl 14137222 FIYLGAGKALUXOS-UHFFFAOYSA-N 455.811 5.387 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c(C)c1 14154054 CWURLLMBYPCFTI-UHFFFAOYSA-N 456.995 5.935 0 40 JKAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)c(Cl)c1Cl 14186295 ULVIANYLSJKBDV-UHFFFAOYSA-N 475.246 5.521 0 40 JKAB COc1ccccc1NC(=O)c1cc(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc12 14242935 UQXOBEWQODSASK-UHFFFAOYSA-N 487.581 5.618 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1 14273893 MJFOBLFJAPTWHZ-UHFFFAOYSA-N 487.625 6.212 0 40 JKAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 14276395 WBBXDQABSGKTON-UHFFFAOYSA-N 498.637 5.115 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)c2C(N)=O)C1 14276501 RTEODDGXLYQUOJ-SNVBAGLBSA-N 484.474 5.432 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1 14405187 FVKHFZDGAWOUQQ-SAPNQHFASA-N 470.960 6.047 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 15020650 RDHJCCLZZHJMEX-SFHVURJKSA-N 450.995 5.523 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cc(Br)ccc2OC)N3)C1 15945730 XHMJRIHKSXBGHV-HXPMCKFVSA-N 463.441 6.489 0 40 JKAB O=C(Nc1nnc(-c2cc(Cl)ccc2Cl)o1)c1cc(-c2ccccc2)nc2ccccc12 16047598 WNDCJQDLFHENHU-UHFFFAOYSA-N 461.308 6.511 0 40 JKAB COc1cc(CNC[C@H](O)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16195627 MQOLSRKSMRGPLY-NRFANRHFSA-N 466.792 6.058 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 16269497 YSUSBGOQGAUUBM-UHFFFAOYSA-N 453.405 5.711 0 40 JKAB CC(C)c1ccc(NC(=O)NC[C@H]2CCC[C@H](CNC(=O)Nc3ccc(C(C)C)cc3)C2)cc1 16575920 WOQVJCKHSOARRR-VXKWHMMOSA-N 464.654 6.683 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4cc(Cl)cc(Cl)c4OC)c3)nc2c1 16610764 QEQHFWNZLNNPOJ-AWEZNQCLSA-N 469.368 7.576 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 16676198 RHZFWWKLPDVAJZ-RUZDIDTESA-N 476.985 5.248 0 40 JKAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)c1 16955711 YTRALIHMJMPALA-UHFFFAOYSA-N 458.465 5.501 0 40 JKAB CCc1ccc(Nc2nnc(SCC(=O)N3CCC[C@@H]3c3cc(OC)ccc3OC)s2)cc1 19012453 AIIWWIIIFWUTEL-HXUWFJFHSA-N 484.647 5.317 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19935999 RBXUPUJQLBMANV-QFIPXVFZSA-N 493.412 5.393 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2c(C)cc(C)cc2C)N(C)S(=O)(=O)c2ccccc2)cc1 19936225 RDQUCBWNLKUBDR-XMMPIXPASA-N 466.603 5.011 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](CC(C)C)c3ccccc3)ccc2C)cc1C 20050342 YKVCVJVHYPFPRF-RUZDIDTESA-N 464.631 5.930 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cc(C)cc(C)c2)cc1 20235150 QOJPZZWFPJRVNY-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCCCCCCC3)cc1 20468727 LCFBGFFQCHURNT-UHFFFAOYSA-N 499.717 7.820 0 40 JKAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)ccc21 20765781 WJYAPQSFJDYUNH-UHFFFAOYSA-N 496.632 5.671 0 40 JKAB CCOc1cc(CNC2CCCCCCC2)cc(Br)c1OCc1ccc(F)cc1 22076314 DMBOAYWHSNFHIC-UHFFFAOYSA-N 464.419 6.768 0 40 JKAB COc1ccc(-c2cc(COC(=O)/C=C/c3ccc(OCc4c(C)noc4C)c(OC)c3)on2)cc1 22132516 FUZUYQUKZSPKRT-WUXMJOGZSA-N 490.512 5.299 0 40 JKAB COc1ccc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 22820172 GQOHYVCEMRQRCZ-UHFFFAOYSA-N 499.394 6.856 0 40 JKAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1Cl 22917749 NTVHQRUNNGROJZ-UHFFFAOYSA-N 454.401 5.339 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N(C)Cc1c(F)cccc1Cl 23529359 YAXGXBITKILFBN-UHFFFAOYSA-N 467.850 5.142 0 40 JKAB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 25397353 IIKIMRMHGPLHMG-VNIUMRBFSA-N 483.568 5.537 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccccc4Cl)nn3c2=O)cc1 26963921 BMJUCEXWXLZGFQ-HAHDFKILSA-N 495.995 5.180 0 40 JKAB CCCCc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(C)c3ccccc3)CC2=O)cc1 27789026 HUNLRQZVHIAXAV-HSZRJFAPSA-N 480.612 5.562 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4Cl)sc3c2)c1 33000641 BNSCBDVMRWPORK-UHFFFAOYSA-N 498.029 6.006 0 40 JKAB CCN(CC)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3ccc(Cl)cc3)nc2c1 33077902 FULLWQWQOYGYKL-UHFFFAOYSA-N 496.007 5.953 0 40 JKAB O=C(COc1ccc(CNc2ccc(Br)cc2)cc1Cl)Nc1ccc(F)cc1 33489622 KCYRFKSXDRBTMU-UHFFFAOYSA-N 463.734 5.871 0 40 JKAB O=C(O)c1cc(Cl)cc2c1N[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1[C@@H]2[C@H]2CC[C@@H]1C2 33821671 RDFIXTNXKOUBJW-IQRQZYJCSA-N 489.843 7.372 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2c(F)cccc2Cl)cc1 34857078 RBAGVTAYNAUMEE-OAQYLSRUSA-N 458.942 5.826 0 40 JKAB COc1ccc(CCN2C(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)SC2=S)cc1 35039491 OTIGBSHUHRRSFK-LFVJCYFKSA-N 496.053 6.372 0 40 JKAB Cc1ccc2nc(Cl)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccs3)cc2c1 35313103 ZTUCGQKWWJHTKA-UHFFFAOYSA-N 450.947 5.829 0 40 JKAB C[C@H](NCc1nc2c(Br)cc(Br)cc2c(=O)[nH]1)c1ccc2c(c1)CCCC2 49581008 ZBEHPOPXWBKQSK-LBPRGKRZSA-N 491.227 5.178 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57642066 ZPNYRLRAOXTBPI-MHZLTWQESA-N 492.627 5.333 0 40 JKAB Cc1ccccc1[C@@H]1CC(c2c(C)nc3ccccc3c2-c2ccccc2)=NN1C(=O)c1ccco1 58268835 PNLHAGUFKKQGSI-MHZLTWQESA-N 471.560 7.103 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5cccc(Cl)c5)CC4)cc3)sc2c1 59049118 XHPFYZANKQSMGA-UHFFFAOYSA-N 477.033 5.686 0 40 JKAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(C)c(C)c1 67689986 AYOWNECFBYEVNZ-UHFFFAOYSA-N 477.655 5.264 0 40 JKAB C[C@H]1CCCCN1C(=O)c1ccc(NCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1Cl 68735182 XZMWHXKDHPCZCV-AWEZNQCLSA-N 478.902 6.036 0 40 JKAB CC(C)(C)OC(=O)N(c1ccccc1)c1ncccc1[C@@H]1CCCCN1C(=O)c1ccccc1 72215898 JZLOPMNPSACMFE-DEOSSOPVSA-N 457.574 6.522 0 40 JKAB COc1cc(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)cc(OC)c1OC 95481736 GPPODQAKCNTBQC-WJFJGZIUSA-N 482.580 6.149 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4ccccc4)[C@@]2(C)Oc2ccc(C)cc23)c(C)c1 100031351 WLZANHQLUQKNNV-DXBVXKBHSA-N 457.599 5.411 0 40 JKAB Cc1cccc(Cn2c3cc(=O)n(CC[C@H]4C=Nc5ccccc54)c(C)c3c(=O)n2-c2ccccc2)c1 100432798 NGTBCMUSMZYVPR-DEOSSOPVSA-N 488.591 5.509 0 40 JKAB CCCCCCn1nc(C)c(C(c2ccc(OC)cc2)c2c(C)nn(CCCCCC)c2O)c1O 100708562 JHSIVFBMFTWMJZ-UHFFFAOYSA-N 482.669 6.457 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(CC)cc3)C2=O)cc1 102736461 ZFEIGZFMWSEKRO-KKUQBAQOSA-N 456.542 5.089 0 40 JKAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(OCC(=O)c4ccc(-c5ccccc5)cc4)c3)C(=O)[C@@H]21 104560401 IKRDZNAZIPOOQQ-MKLBEGSSSA-N 463.533 5.317 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4c(F)cccc4Cl)cc3)C2=O)cc1 106703399 ZMABQTLDIYXCDO-QRVIBDJDSA-N 467.949 6.603 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1)c1sc2cc(Cl)ccc2c1Cl 108224352 NPSROVRDSNSPKI-UHFFFAOYSA-N 460.205 6.097 0 40 JKAB COc1ccc2c(c1)CN([C@H](C)[C@H]1CC[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)CO2 118915652 JVEDHWWWBFCUKI-JAHBMPLVSA-N 467.694 6.255 0 40 JKAB in-vitro Cc1c(Br)ccc(NC(=O)COC(=O)CN(Cc2ccccc2)Cc2ccccc2)c1C 138725461 HFPKCNLQAGTYDN-UHFFFAOYSA-N 495.417 5.250 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccccc4Cl)C3=O)cc2)c1 214125774 FOTSWDQAXPDSJV-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB Cc1cc(Br)cc(Br)c1OCC(=O)n1c(C)c(C=O)c2ccccc21 216853479 KPWWRNWUAJYAGW-UHFFFAOYSA-N 465.141 5.315 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 222618348 TUFVDPIJVMIJMQ-GBXCKJPGSA-N 475.098 5.977 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)N=C4S[C@@H](C)CN43)o2)c(Br)c1 222632673 QCKCIPWOIGMRCH-LVXYXVKQSA-N 454.393 6.002 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 222788365 QAEUOBDTSFZIAO-QHCPKHFHSA-N 493.475 6.002 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 222804660 QABJGDPFAGFIEJ-JOCHJYFZSA-N 497.488 5.567 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223025924 QLPFVOQOXRBQPN-MUUNZHRXSA-N 490.669 5.645 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223102293 GQFDATUISIZSGK-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 223217428 AMRCCVJFQZOROO-LJAQVGFWSA-N 470.657 5.827 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 223270829 JZFVFYBZLSRJRU-XMMPIXPASA-N 485.411 5.148 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 223364315 JWYDEOBHYJRAHZ-VWLOTQADSA-N 481.061 5.349 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 223656677 DNPAHFVNCWBPRI-CUNXSJBXSA-N 492.660 5.863 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 223747375 ONVWMJYMKXHHCC-OAQYLSRUSA-N 451.394 5.096 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223777595 VTKFWZCZCPYBBG-RUZDIDTESA-N 499.438 5.321 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 223807067 QGSHKXBPEDVDQQ-DEOSSOPVSA-N 467.009 5.596 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 223809104 UWEGJAPQICJFOA-OAQYLSRUSA-N 453.385 5.399 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 223853879 VZLTUPTUINUDHQ-NRFANRHFSA-N 469.840 5.913 0 40 JKAB CN(c1ccccc1C(=O)Nc1ccc2c(c1)oc1ccccc12)S(=O)(=O)c1ccccc1 223864468 ILRWRBLWSUUSBM-UHFFFAOYSA-N 456.523 5.663 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 223929671 KFEIOPLMXHIJOL-QHCPKHFHSA-N 479.448 5.713 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223978278 CXTYWPOYXVYBIX-QGZVFWFLSA-N 479.473 5.870 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 223984750 QKHSZEKFEKDSTL-RPBOFIJWSA-N 471.561 5.147 0 40 JKAB COc1cccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 224017362 RYDDWNWWRJZWFL-QGZVFWFLSA-N 493.044 5.197 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)o1 224222698 DADIDPSQVCCNAI-DQEYMECFSA-N 469.566 5.614 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1 224226587 LQEKDCXQBVRIAS-AREMUKBSSA-N 450.623 5.329 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Br)cc2)c1 224244030 DWQAMHBAHXRIQU-BJKOFHAPSA-N 489.442 6.120 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 224474604 YZYNPDBPVRMLDB-NRFANRHFSA-N 467.462 5.479 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 224489497 SCGSQLBYDMTRQE-QFIPXVFZSA-N 481.851 6.056 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)c(Cl)c1 224702525 RAZLDHMETISPNQ-OAHLLOKOSA-N 451.369 5.151 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 224778872 FVSRNAVTQBGTPV-UHFFFAOYSA-N 485.049 5.285 0 40 JKAB COc1ccc(C(=O)Nc2cccc3ccccc23)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224789645 JZVJPWVIYCVWSF-UHFFFAOYSA-N 495.000 5.575 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224795415 CBZLUMAMDWAIPT-MHZLTWQESA-N 474.670 5.393 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224842945 MXDZACOJKDMUEP-LJAQVGFWSA-N 468.641 5.545 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)c1 224850890 QCWVAIJFOGJYPE-RPBOFIJWSA-N 457.555 5.536 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)ccc1F 224893767 QTJADZFNLCYWNW-DNQXCXABSA-N 497.426 6.804 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224927929 CANKJTIVPLYOLU-SANMLTNESA-N 479.020 5.192 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 224957888 WOELLGKFLQXCSA-VWLOTQADSA-N 482.983 5.023 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)o1 225055695 BFYIUTCCDMPNEP-CLJLJLNGSA-N 498.608 5.515 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1cc(Br)ccc1Cl 225068903 SHLLNHCTPKOVAK-UHFFFAOYSA-N 453.616 6.073 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225126996 BKDWUCYFFIPDJN-LJQANCHMSA-N 459.055 5.607 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225185824 ULQVMTKXRFIMOG-XMMPIXPASA-N 499.051 5.300 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 225247916 UBJHKOFUZCDMQT-QHCPKHFHSA-N 491.459 5.937 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 225332162 HSSGLWIXXOQPFC-ZWKOTPCHSA-N 465.421 5.321 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 225342756 UXPFULYHVYESAH-MHZLTWQESA-N 474.670 5.644 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225378637 QFESRNHUQVUPDD-DEOSSOPVSA-N 475.460 5.835 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1sccc1C 225541449 UCMDJTUNAWZJIR-YADHBBJMSA-N 450.633 5.015 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)cc1OCC 225570373 CAFIBQLZFWWQPJ-IBGZPJMESA-N 475.029 5.012 0 40 JKAB Cc1cccc(CSCCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c1 225604571 FPXVKBGPNCPEBS-UHFFFAOYSA-N 490.738 7.133 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)ccc1Cl 225608917 KQNHPQIUGXKPFM-HNNXBMFYSA-N 471.812 5.276 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 225739200 SEGCFUXFQXMXDA-FDDCHVKYSA-N 479.448 5.711 0 40 JKAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)Nc1cc(C(F)(F)F)ccc1Cl 225740024 BAPRBGONXRLQOU-UHFFFAOYSA-N 459.649 5.075 0 40 JKAB Cc1cccc(CN(C(=O)CCSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225761637 XKGBXDGJLXNGFH-MUUNZHRXSA-N 488.697 5.890 0 40 JKAB C[C@@H](NC(=S)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1)c1ccccc1 225961833 RZGSPQAFGUZUJN-HXUWFJFHSA-N 481.625 5.879 0 40 JKAB Cc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3cccc(Cn4ccnc4C)c3)C2)c1 257201903 AJOUMRYJIOTYMU-DEOSSOPVSA-N 467.573 5.150 0 40 JKAB COc1cccc(-c2cc(-c3cc(C)ccc3OCC(=O)O)nn2CCc2ccccc2)c1OC 257207062 BGESOAWDHCLNEF-UHFFFAOYSA-N 472.541 5.249 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccc(F)cc2F)C1 257246477 IUGVYCSFQFUBFA-LJAQVGFWSA-N 492.566 5.315 0 40 JKAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@H](c2nccnc2Oc2ccccc2F)C1 257253556 JZJMSUJQQYRDOI-NRFANRHFSA-N 460.553 5.024 0 40 JKAB COc1ccccc1CN(C(=O)COc1ccc(C(C)C)cc1C(=O)O)[C@H](C)c1ccccc1 257304236 SKRZFVAPPFAFBN-HXUWFJFHSA-N 461.558 5.686 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 260741070 FITYLXLMWYXSNM-GOSISDBHSA-N 465.059 5.370 0 40 JKAB CCC[C@@H]1O[P@](=O)(N2C[C@H](C)N([P@]3(=O)OC[C@H](CC)[C@H](CCC)O3)C[C@@H]2C)OC[C@@H]1CC 301054470 RROZLMYGJFJQTM-SVGBGVQRSA-N 494.550 6.081 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)Nc1ccc(Cl)cc1 408530361 KQPPZGWNGPQIEG-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB Cc1cc(C)c(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 408545829 OTMFIBMZGCIKBZ-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCc1s/c(=N\C(=O)c2ccccc2I)n(CC)c1-c1ccc(C)c(C)c1 408561073 GHLUZRUEBDYXKD-GYHWCHFESA-N 490.410 5.761 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 408562560 BBNCNXBFFVNYCW-GOSISDBHSA-N 491.440 5.326 0 40 JKAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1 408593996 RIQQYFUBRBNWBP-UHFFFAOYSA-N 455.605 5.512 0 40 JKAB COc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OCc1ccccc1F 408609204 MEZBCQZGUSAUOZ-UHFFFAOYSA-N 464.762 6.750 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 408619703 IPFKDDJCTZYTAY-UHFFFAOYSA-N 490.547 6.410 0 40 JKAB Cc1cc(-c2ccc(Br)cc2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 408636173 VXTQWOGRYHCHSZ-UHFFFAOYSA-N 466.688 6.806 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cc(C)cc(C)c3)cc2)cc1 408664818 KNMLYXFRCVUVEY-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1ccc(Cl)cc1 408669054 VYRNSOUWNMTJEY-UHFFFAOYSA-N 477.266 5.303 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408679196 VIENLWWGOYVGAL-UHFFFAOYSA-N 472.850 6.109 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2ccc(F)cc2)cc1 408694563 KJZLHMXUXFPQOX-UHFFFAOYSA-N 464.500 6.426 0 40 JKAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1 408750756 RIVJPXYKVKTJKI-FFLGGZPMSA-N 486.618 6.203 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)S2)cc1 408775510 TXELADBEGGILNB-SNXNUMJZSA-N 454.935 5.460 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)Cc2ccccc2)cc1 408785004 FGEUYSTWUZFEIF-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=c1/c(=C/c2cccc(Br)c2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 408975013 IOZWATVTYVRACC-HKWRFOASSA-N 459.368 5.400 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc3ccccc23)N[C@H]1c1cccc(Cl)c1Cl 408993718 XFAKHLLKIPUARN-QHCPKHFHSA-N 485.436 6.917 0 40 JKAB C[C@@H](C(=O)Nc1ccc(Br)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409026302 LJKDHOCHMVUYCN-INIZCTEOSA-N 489.391 5.035 0 40 JKAB CCCc1sc2nc(SCCCc3ccccc3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409112916 CQPZASXXUWQLHM-UHFFFAOYSA-N 462.684 6.995 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(Br)c1OCc1cccc2ccccc12 409114092 BWRSVICLULSWAH-UHFFFAOYSA-N 476.414 7.501 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 409115457 JFAPHJFHHSZWBS-UHFFFAOYSA-N 450.604 5.262 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409120736 SKDKBFBLMVMMPC-UHFFFAOYSA-N 466.386 5.999 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OCC(C)C 409170572 WKIUFQNQJDWSSP-XKZIYDEJSA-N 482.602 5.412 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1OC 409348812 TVIBTCPXZQBISG-VYZAVGSRSA-N 468.575 5.164 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)cc2)C1=O 409354783 AYCREQVLFGQCAV-BUVRLJJBSA-N 488.565 5.258 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)c1 409364496 YGLXRZPKWNFJBE-MFKUBSTISA-N 486.593 5.866 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc(SC)cc1 409383960 RGIMJFUQDNOYDI-UHFFFAOYSA-N 491.034 5.295 0 40 JKAB CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccc(C)cc4)ccc3O2)cc1 585267455 NBJJGFHYEMGXFK-PMERELPUSA-N 471.597 5.611 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCc3ccc(C)cc3)ccc21 643573492 PHEYBQDAKGTQAQ-UHFFFAOYSA-N 477.693 6.090 0 40 JKAB C[C@@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccc(Br)cc3)cc(O)c2C(=O)O1 1614467714 CQZRVARHTUUNMB-QGZVFWFLSA-N 487.390 6.216 0 40 JKAB biogenic CN([C@H](c1ccccc1P(C(C)(C)C)C(C)(C)C)c1cccc2ccccc12)[S@](=O)C(C)(C)C 1857795048 IQYXPXYFJPUPIE-NDOVKIIASA-N 495.713 8.027 0 40 JKAB CN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)C1(Cc2ccccc2)CCOCC1 2037845395 BWZAFHJDHGAIKS-JQWBDLNTSA-N 472.673 5.111 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 2037884924 IYSOINBDZMYQNZ-UHFFFAOYSA-N 453.026 6.009 0 40 JKAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)C2[C@H]3CCCC[C@H]23)Cc2ccccc21 2037912819 OCBWPZJBTWMNBP-DQEYMECFSA-N 467.698 5.192 0 40 JKAB CSc1nnc2c(n1)O[C@H](c1cccc(Br)c1)N(C(C)=O)c1ccc(Cl)cc1-2 684891 YQCCXDYFULSIAS-GOSISDBHSA-N 477.771 5.121 0 40 JKAB Cn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 797537 ZFKUQVMHPYKUKF-UHFFFAOYSA-N 463.994 5.538 0 40 JKAB Cc1ccc(C)c(NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)c1 862969 CQZQAXVLGJWXKA-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCCc4ccccc43)n2)cc1 890683 AKMMVPAQJHUGCQ-UHFFFAOYSA-N 459.493 5.243 0 40 JKAB COc1cc2cc(CN(C(=S)Nc3cccc(Cl)c3)C3CCCCC3)c(=O)[nH]c2cc1OC 895353 GODIGFZUCJJMRM-UHFFFAOYSA-N 486.037 5.730 0 40 JKAB COc1ccc(-n2c(CNc3ccccc3Cl)nnc2SCC(=O)c2ccccc2)cc1 917394 UOKGTQYTAGHXCK-UHFFFAOYSA-N 464.978 5.516 0 40 JKAB COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCC(=O)Nc2ccc(C)cc2C)cc1 925439 YFIFVTZEDWWLKH-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB CC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 1335281 KEIQOAOWULYDFD-UHFFFAOYSA-N 488.609 5.047 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(C(=O)Cc1cccs1)c1ccccc1F 1336144 UCHHYFFQDULMNE-XMMPIXPASA-N 451.567 5.048 0 40 JKAB CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c(C(=O)OCC)c1C 1776318 UZOCTHSAJQNCPK-VQHVLOKHSA-N 456.347 5.369 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4C)c3)nc2c1 1838317 QFTHQYSCAYKEGW-OAHLLOKOSA-N 478.017 7.097 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1C 1895098 GDBUZJDOMTVWAT-UHFFFAOYSA-N 475.639 5.674 0 40 JKAB CCCCc1ccc(NC2=C[C@@H](c3ccc(OC)cc3)N(c3ccc(CCCC)cc3)C2=O)cc1 2070604 WYTXOBUAYHASSO-PMERELPUSA-N 468.641 7.464 0 40 JKAB O=C(CC(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1cc(Cl)c(Cl)cc1Cl 2191301 UJKYORANDNUSSG-UHFFFAOYSA-N 462.927 6.508 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)CNC(=O)OCc3ccccc3)c(Cl)cc12 2193798 WNABIPUKLLKPPZ-UHFFFAOYSA-N 491.927 5.177 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2cccc(Cl)c2)cc1 2194707 PDLISEOZHZPZQI-UHFFFAOYSA-N 485.012 6.780 0 40 JKAB c1ccc(-c2ccc3nc(CCCCc4nc5ccc(-c6ccccc6)cc5s4)sc3c2)cc1 2352798 VWOOBKQIOXZCAH-UHFFFAOYSA-N 476.670 8.805 0 40 JKAB CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3ccc4ccccc4c3)cc2oc1=O 2376210 ZSMZLSDNHXRLCZ-UHFFFAOYSA-N 450.918 5.983 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)cc1 2416668 YDOZGZRDMCCHKD-RUZDIDTESA-N 473.956 5.860 0 40 JKAB Cc1ccc(-n2c(N)c(C(=O)N[C@@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1C 2422561 AOXBCDAYNGWXHF-FQEVSTJZSA-N 463.585 5.524 0 40 JKAB CC(C)(C)c1ccc(NC(=O)C(Cl)(Cl)Cl)c(NC(=O)C(Cl)(Cl)Cl)c1 2576644 LBESYFJBYXXDJK-UHFFFAOYSA-N 454.996 5.602 0 40 JKAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)cc2)n1 2661957 FMAUUCOBQWUTQR-UHFFFAOYSA-N 487.943 5.169 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2664649 AAYZJGIRAIHWHD-CQSZACIVSA-N 496.869 5.727 0 40 JKAB CCN(C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)c1cccc2ccccc12 3218174 ZFZVJNXHSPONDF-UHFFFAOYSA-N 450.494 5.858 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)sc2c1CCCC2 3236393 NDJGQNFNSQYZTO-UHFFFAOYSA-N 470.594 6.580 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2cc(Br)ccc2Cl)c2ccc(C)cc2)cc1 3247853 JFQVMSGDKDUGPJ-JOCHJYFZSA-N 457.751 6.500 0 40 JKAB O=C(c1c(F)cccc1F)N(c1ccc(Oc2ccccc2)cc1)c1nc2ccccc2s1 3284793 BTXBKILSCPUCEL-UHFFFAOYSA-N 458.489 7.345 0 40 JKAB CC(=O)Nc1ccc(S[C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)cc1 3348362 IQMLLVYACQAWCK-NRFANRHFSA-N 478.923 6.789 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)Nc1c(Cl)cccc1C(F)(F)F 3350376 OVDQWJUIACDFOW-UHFFFAOYSA-N 499.876 6.007 0 40 JKAB Cc1c(Cl)c(CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)nc2ccccc12 3418741 OFLKXZHZZLCRAA-UHFFFAOYSA-N 477.420 7.390 0 40 JKAB Cc1sc2nc(CSc3nnc(-c4ccccc4)n3-c3ccc(Cl)cc3)[nH]c(=O)c2c1C 3431632 KDHLHVIXOFIRNA-UHFFFAOYSA-N 480.018 5.795 0 40 JKAB O=C(CCCSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)c1ccc(F)cc1 3456523 YDIHGVMCUDLFEZ-FQEVSTJZSA-N 459.974 5.672 0 40 JKAB S=c1n(CN2CCC(Cc3ccccc3)CC2)nc(-c2ccccc2Cl)n1-c1ccccc1 3671269 NFGMAHIQRIBJJG-UHFFFAOYSA-N 475.061 6.636 0 40 JKAB Cc1cc2nc(SC3c4ccccc4-c4ccccc43)n(Cc3ccccc3Cl)c2cc1C 3671379 OWDNPMHQYYKBBV-UHFFFAOYSA-N 467.037 8.217 0 40 JKAB O[C@@H](CCCCCCCC[C@H](O)CN1CCCc2ccccc21)CN1CCCc2ccccc21 4522827 XOXPFFAFFWPKJZ-NSOVKSMOSA-N 464.694 5.735 0 40 JKAB c1ccc2c3cc(cc2c1)OCCOCCOCCOCCOCCOc1ccc2ccccc2c1-3 5369257 WIGXWHMBZYALSK-UHFFFAOYSA-N 488.580 5.498 0 40 JKAB CCOc1ccc(NC(=S)N(CCCN(CC)CC)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 6078163 YXAVRRCPGXVSSK-UHFFFAOYSA-N 494.705 5.475 0 40 JKAB CCN(CC)c1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 6078494 CZKBCAHHMLDZDI-MRXNPFEDSA-N 474.552 6.128 0 40 JKAB Clc1ccc(CSc2nnc(CNc3ccccc3Cl)n2-c2ccccc2)c(Cl)c1 6474899 ICTCEJVTRBQYLH-UHFFFAOYSA-N 475.832 7.132 0 40 JKAB CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CC12CC3CC(CC(C3)C1)C2 8455780 RZMAOUOINMAURX-UHFFFAOYSA-N 455.595 6.664 0 40 JKAB CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@@H]3CC[C@]12C 8740479 PDMSRLCGHWRZSD-JIPKLYPJSA-N 477.649 5.238 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2)CC1=O 8752237 GKTFYPJLEGNXRG-NRFANRHFSA-N 455.558 5.425 0 40 JKAB Cc1cccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccc(Cl)cc3)CC2=O)c1 8752454 HPQYPKKXLYQTAR-HXUWFJFHSA-N 459.977 5.988 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2c(-c3cc(=O)oc4c(C)cc(C)cc34)oc3ccccc23)c1 8764845 RLBJESNTMXATIF-UHFFFAOYSA-N 469.493 6.093 0 40 JKAB biogenic CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc2ccccc2c1 8765806 PDTQCRQVBZZOQS-UHFFFAOYSA-N 479.554 5.593 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1F)c1ccc(Cl)cc1 8810063 MHZRLNFTSNVGRS-UHFFFAOYSA-N 483.746 5.295 0 40 JKAB CCCCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OCCCC)cc2)cc1 8838056 GXGOIZLEKGSAJS-MFMCTBQISA-N 470.613 7.287 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(C(C)(C)C)cc2)cc1 8838124 ZDNWXLCQPHHJFG-AHWVRZQESA-N 491.429 6.998 0 40 JKAB O=C(/C=C/c1cc(Br)cs1)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1 8861200 CXHVTMRJWJMZGY-ONEGZZNKSA-N 474.232 6.517 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1nnc(-c2cccs2)o1 8861827 QYULKZGQHFQZHQ-AWEZNQCLSA-N 457.650 6.400 0 40 JKAB CC(C)(C)c1ccc(-c2nc(-c3ccc(NC(=O)c4cccc(Br)c4)cc3)no2)cc1 8873108 LCUNCYOIQCWKKJ-UHFFFAOYSA-N 476.374 6.716 0 40 JKAB CCC(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)CC1 8901783 OAWWZDIXNHXWMQ-ACCUITESSA-N 498.410 5.964 0 40 JKAB CCOC(=O)c1sc2nc(C(C)C)c3c(c2c1NC(=S)NC(=O)c1ccccc1)CCCC3 8914228 YXWLDTSQDWBFIG-UHFFFAOYSA-N 481.643 5.602 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NCCc1ccc(Cl)cc1Cl 8938819 SVLKTEGQZBWYLX-UHFFFAOYSA-N 465.381 5.177 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@@H](C)C3)cc21 9118989 RXLKLWDFOXOFFO-KDURUIRLSA-N 470.610 5.256 0 40 JKAB COc1ccc(-c2nnc(SCc3cc(=O)oc4cc(OC)ccc34)n2-c2ccccc2F)cc1 9125291 LNFZGAMGPFQBTN-UHFFFAOYSA-N 489.528 5.489 0 40 JKAB COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)c1 9158759 PFLHLGZYSZANII-MHZHKKNFSA-N 474.601 5.164 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(F)c2)c1 9192291 CFWLIGHCAPIIOY-JTHBVZDNSA-N 453.311 5.839 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c(C)n1C[C@H]1CCCO1 9283263 UWNJFQKBPGFJIN-HXUWFJFHSA-N 478.643 5.568 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Br)cc2)c1 9296275 ZKOCDWZBOUHJEV-UHFFFAOYSA-N 450.405 6.221 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9309590 LSKTXMXEBRWLGK-PKTZIBPZSA-N 459.962 5.261 0 40 JKAB COc1ccc2nc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4Cl)[nH]3)sc2c1 9328755 UCGFUQOAPUQMNX-UHFFFAOYSA-N 466.375 5.128 0 40 JKAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)c3ccc(C)c(C)c3)scc12 9381567 SSPOCLYLAAUNTC-UHFFFAOYSA-N 481.961 5.146 0 40 JKAB CCc1cccc(C)c1-n1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1cccc(C)c1 9390846 PLPJAFMAXJQBPN-UHFFFAOYSA-N 486.641 5.677 0 40 JKAB S=C(Nc1cccc(Br)c1)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1Cl 9391140 BWAIEYZHPMDWCI-LJQANCHMSA-N 481.246 6.359 0 40 JKAB O=C(NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)C12CC3CC(CC(C3)C1)C2 9416601 LDQRLLQZMSMOQU-UHFFFAOYSA-N 465.062 6.913 0 40 JKAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 9426747 OQMNQTUCCJYNPZ-UHFFFAOYSA-N 498.823 5.170 0 40 JKAB COc1cccc(-n2c(SCCc3ccccc3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)c1 9462510 ISKDWHCFAHJACH-UHFFFAOYSA-N 494.660 6.611 0 40 JKAB Cc1sc2nc(CS[C@H](C)C(=O)NC(c3ccccc3)c3ccccc3)[nH]c(=O)c2c1C 9508935 DWVFECDKBOTZNL-QGZVFWFLSA-N 463.628 5.129 0 40 JKAB O=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)NCC(F)(F)F 9545391 OESUZXNBMVRFOM-UHFFFAOYSA-N 462.541 5.298 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)c3c(C)[nH]c4ccccc34)n2C[C@@H]2CCCO2)cc1 9579106 RYQGOBFETGBGPA-PXNSSMCTSA-N 476.602 5.286 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)N(C)C3CCCCC3)nnc2-c2ccccc2)cc1OC 9662909 CNQGFWHVVFBLGI-GOSISDBHSA-N 480.634 5.223 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCc3csc(-c4ccc(OC)c(OC)c4)n3)o2)cc1 9671035 NYWYZMAOIACABG-UHFFFAOYSA-N 482.631 6.016 0 40 JKAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2s1 9858758 LGMCXKJDSVCCSL-UHFFFAOYSA-N 490.629 5.622 0 40 JKAB Cn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C(=O)Nc2ccccc2)cc1 9909376 UAZKSVZTQVDORR-UHFFFAOYSA-N 464.978 5.592 0 40 JKAB COc1ccc2c(c1OC)C(=O)O[C@@H]2c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 9968561 WBJGEVKGLLWMOS-GGXMVOPNSA-N 490.559 6.319 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)oc2c1 10039418 GZFQXVKOXVFOAF-UHFFFAOYSA-N 465.918 5.312 0 40 JKAB CCOC(=O)Nc1ccc2c(COC(=O)CCc3ncc(-c4ccc(C)cc4)o3)cc(=O)oc2c1 11644569 HZMCYIBXLPEEBT-UHFFFAOYSA-N 476.485 5.001 0 40 JKAB O=C(COc1cccc(N2CCCC2=O)c1)Nc1ccc(Cc2nc3ccccc3s2)cc1 11711126 ZKRUCNOPYBBWFF-UHFFFAOYSA-N 457.555 5.031 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2oc3ccccc3c2C)c1 12551343 ZUFYDTYZIBIDHX-UHFFFAOYSA-N 464.543 5.217 0 40 JKAB O=C([C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1)N1CCCC1 12567258 WGWAJZGHTIEJBS-RUZDIDTESA-N 452.583 5.661 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(CSCc3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2N)cc1 12624016 RWVKCMNPJXUMPL-UHFFFAOYSA-N 494.974 5.710 0 40 JKAB C[C@@H]1C[C@@H](NC(=O)NCCCCCCNC(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1 12630110 RSXICVZWVHYNBS-CIAFKFPVSA-N 450.712 5.575 0 40 JKAB Cc1ccc(C(=O)N(C(=O)c2ccc(C)c(C)c2)c2ncc(I)cc2C)cc1C 12651647 NYGFEDRTZOUTPG-UHFFFAOYSA-N 498.364 5.716 0 40 JKAB Cc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)c4cccc(Cl)c4)c3)cc2s1 12682404 GBQCXZNDBOITRM-UHFFFAOYSA-N 471.991 5.336 0 40 JKAB CCCn1c(CN(C)[C@@H](c2ccccc2)c2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 12767204 OMTOYRNYHNATSX-MHZLTWQESA-N 494.636 5.057 0 40 JKAB O=C(CCSc1nnc(-c2cccs2)n1C1CC1)Nc1ccccc1Oc1ccccc1 12774795 ALMXZNDTSQIHEB-UHFFFAOYSA-N 462.600 6.255 0 40 JKAB CC(C)(C)c1cc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)s2)cc(C(C)(C)C)c1O 12855919 IEZPPPSFIYNNRN-UHFFFAOYSA-N 475.079 7.134 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CSc3nnc([C@@H](C)Oc4ccc(F)cc4)o3)cc2)cc1 12862341 SRWOVDGXAWCGJU-QGZVFWFLSA-N 479.533 6.180 0 40 JKAB Cc1ccc(C)c(C(=O)[C@@H](C)Sc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)c1 12974452 RLRMAGGNVIRUML-LJQANCHMSA-N 472.614 5.241 0 40 JKAB O=C(Nc1ccnn1Cc1cc(Br)cs1)c1csc(-c2ccsc2)n1 13007862 RUKDUHAVMKNGLT-UHFFFAOYSA-N 451.396 5.193 0 40 JKAB Cc1ccc(C)c(Sc2ccc(NC(=O)CN3CCN(c4ccccc4Cl)CC3)cc2)c1 13061765 BMZFOXHGUPRRFD-UHFFFAOYSA-N 466.050 5.869 0 40 JKAB Cc1cccc(-c2nn(CN(C)CC(=O)Nc3ccc(F)cc3)c(=S)n2[C@@H]2CCCC[C@@H]2C)c1 13073114 MAQKFXILLJASOY-WMZHIEFXSA-N 481.641 5.808 0 40 JKAB O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)Nc1nnc(-c2ccccc2)o1 13095880 HOXSLXWZLHPUOO-UHFFFAOYSA-N 460.563 5.096 0 40 JKAB CCOC(=O)c1ccc(NC(=O)C/C(=C/c2ccc(OC)cc2)c2nc3ccccc3s2)cc1 13134571 UCSRAMNZBNWCJJ-SILNSSARSA-N 472.566 6.051 0 40 JKAB O=C1N[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)/C(=C/c2ccc(Cl)cc2)S1 13149297 AWNKPGLMWJXQTI-VYGFSGDLSA-N 459.958 6.035 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 13497681 YGVVFUQNBUUNRH-HSZRJFAPSA-N 454.617 5.194 0 40 JKAB CCCn1c(SCc2ccccc2Cl)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 13513543 RYBFYGVCIGJNOM-UHFFFAOYSA-N 465.062 7.024 0 40 JKAB CCc1ccccc1NC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(C)cc3)ccc2s1 13609955 WWGPLGRYQGUTLZ-UHFFFAOYSA-N 478.639 6.240 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(OCc2ccccc2Cl)cc1 13687766 JEHULIUPHCEABT-UHFFFAOYSA-N 464.348 7.617 0 40 JKAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccccc1C(F)(F)F 13898409 RLANHVIFGHRSCF-UHFFFAOYSA-N 467.079 5.556 0 40 JKAB COc1ccc(N(C=O)[C@@H](C(=O)Nc2c(C)cccc2C)c2ccc(Br)cc2)cc1 13943950 WJBZZJLSUGVMTC-HSZRJFAPSA-N 467.363 5.417 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCCC2)c1 13944036 XEOBUPDAVARGID-NDEPHWFRSA-N 465.553 5.011 0 40 JKAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 14678611 HQASLFXHWWXHFQ-UHFFFAOYSA-N 481.865 5.547 0 40 JKAB O=C(Nc1ccccc1SCc1ccsc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 15720262 YJGGRHURYHSPHL-UHFFFAOYSA-N 454.592 5.670 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)O[C@@H](C)C(=O)c5c(C)[nH]c6ccccc56)(C4)C2)C3)cc1C 16043751 SESGWDIGRQIZBS-UVMWJIOCSA-N 469.625 6.746 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(OC)c(Br)c4)c3)nc2c1 16610785 KLGLQURXWANKMK-OAHLLOKOSA-N 479.374 7.032 0 40 JKAB CCn1c(-c2ccc(Br)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 16711416 QJCDPYAQTFUHNY-GYHWCHFESA-N 469.408 5.029 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OCC 16737136 XSPKWRCTMGLGLL-DEOSSOPVSA-N 456.498 5.044 0 40 JKAB Cc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1C 16903569 WROXJJZFQMDZMJ-REWPJTCUSA-N 490.003 5.267 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2OCc2ccc(C)cc2)n2ncnc2N1 17086274 YMWXZWWYLKBFSV-VWLOTQADSA-N 451.530 5.093 0 40 JKAB COc1ccc(S[C@H](C)C(=O)NCCSCc2c(Cl)cccc2Cl)cc1OC 20049875 DVNIGHAIZRWSGN-CYBMUJFWSA-N 460.448 5.541 0 40 JKAB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3cccc(Br)c3)cc2)CC1 20241860 LPTZZZRWARTTSV-UHFFFAOYSA-N 480.406 5.032 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](CC(C)C)c3ccccc3)cc2)cc1 20450401 OFDIHUIQLKXLOA-RUZDIDTESA-N 450.604 5.337 0 40 JKAB CCOc1ccc(CCNc2ncccc2C(=O)Nc2ccc(F)c(Cl)c2)cc1OCC 22072714 OMJMCGYHYUKITF-UHFFFAOYSA-N 457.933 5.578 0 40 JKAB Cc1ccc(N(CC(=O)N(C)Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 22517787 HRXIJTNJOTYOEH-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccc(C)cc4C)cc3-c3ccc(C)cc3C)n2)cc1 22576067 ZJERCJVKTXSCEV-UHFFFAOYSA-N 465.622 7.572 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N[C@H](C)c4cc(C)c(C)cc4C)cc3C[C@H]2C)cc1 22606139 HCVZGCZQKARIQY-FGZHOGPDSA-N 476.642 5.551 0 40 JKAB CCC(C)(C)c1ccc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 22925033 YFFVLLSZGQTQSY-MUUNZHRXSA-N 472.673 5.521 0 40 JKAB Cc1nc(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n(C[C@H]2CCCO2)c1C 24173739 ZBOBYNUQCGEGJZ-HSZRJFAPSA-N 459.631 5.272 0 40 JKAB CC(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccc(Cl)cc4)nn13)CCCC2 27526409 JVYNJZBKTKGVJY-UHFFFAOYSA-N 454.357 6.228 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccccc3C)n2-c2cc(C)ccc2C)c1 27753322 KZRSUVARSRNJJG-UHFFFAOYSA-N 499.640 5.738 0 40 JKAB Cn1ccnc1[C@H](NC[C@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Cl)cc1 28656110 TWZWZDQMGRXNGP-LOSJGSFVSA-N 497.973 5.198 0 40 JKAB C[C@H](NC(=O)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1)c1ccc(C(F)(F)F)cc1 30115568 BOIQHAKHTJUECA-PXNSSMCTSA-N 454.492 5.588 0 40 JKAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc(OC)cc1 30863373 OWGSHNDBBSKEQI-QFIPXVFZSA-N 458.967 5.031 0 40 JKAB CC(C)CNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3ccccc3)nc2c1 33076920 ULPGRBOQSWEJKP-UHFFFAOYSA-N 471.626 5.317 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccccc3OCc3cccc4ccccc34)C2=O)o1 33530761 IVCWTDSAWYTHOD-MFKUBSTISA-N 499.544 6.035 0 40 JKAB Cc1ccc(S(=O)(=O)NC[C@@H](NC(c2ccccc2)c2ccccc2)c2ccccc2)cc1 34878949 YKNOVLLVFCLDGI-HHHXNRCGSA-N 456.611 5.394 0 40 JKAB CCOc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4)Oc4c(OC)cccc4[C@H]3C2)cc1 36352252 WDYTUKUDRYHNLV-AMGIVPHBSA-N 460.530 5.353 0 40 JKAB C[C@@H](c1ccc(Cl)cc1)N(C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)C1CC1 40070285 OVFBJJIOQKDMOD-HNNXBMFYSA-N 499.435 5.285 0 40 JKAB COc1ccc(-c2cc(NC(=O)COc3ccc(C(C)C)cc3)n(-c3ccccn3)n2)cc1OC 41156047 XXDIWDJUIGFSLB-UHFFFAOYSA-N 472.545 5.092 0 40 JKAB CNC(=O)CSc1ncc(-c2ccc(Br)cc2)n1-c1cccc(C(F)(F)F)c1 44087885 YFKJBMPKWUMTJJ-UHFFFAOYSA-N 470.314 5.159 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 44948267 GCXQWQASYZBLKH-HHHXNRCGSA-N 494.657 5.487 0 40 JKAB O=C(C1CCN(Cc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)CC1)N1CCCCC1 49590369 QRTVQNLIIPCRPX-AREMUKBSSA-N 499.449 5.281 0 40 JKAB CCOC(=O)c1sc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)nc1C 51330440 XWRPAWLTYVMIQM-KSOQVBKSSA-N 493.579 6.707 0 40 JKAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)c1cccc(C)c1 51357508 AAXVXXGOGLPQBQ-UHFFFAOYSA-N 461.562 5.038 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)CC1 57317154 OXVBJVDBWZNYGH-FYWRMAATSA-N 457.574 5.293 0 40 JKAB C[C@@H]1C[C@H](N(C(=O)NC2CCCCC2)c2ccccc2)c2ccccc2N1C(=O)NC1CCCCC1 59428178 GHMONFXFIDPMBK-DFHRPNOPSA-N 488.676 6.918 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 59461284 LIMWLKLZCDPKLZ-UHFFFAOYSA-N 459.423 7.456 0 40 JKAB COc1cc(CN2COc3c(cc4c(-c5ccccc5)cc(=O)oc4c3C)C2)cc(OC)c1OC 61997735 ILIMQPJELCUGPI-UHFFFAOYSA-N 473.525 5.146 0 40 JKAB biogenic CC(=O)N[C@@H](CC(=O)Nc1cc(C)nn1-c1cc(C(F)(F)F)ccc1Cl)c1cccs1 62640166 MQODCVKPRBZXAT-HNNXBMFYSA-N 470.904 5.120 0 40 JKAB O=C1Nc2ccc(Br)cc2[C@@]12Oc1ccccc1[C@@H]1CC(c3ccccc3Cl)=NN12 72332675 SVXJJSLSYLLMBH-NZQKXSOJSA-N 480.749 5.451 0 40 JKAB C/C(=C\[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O 73407474 WQMAGDSBYCIARL-APXYLACWSA-N 470.694 6.413 0 40 JKAB biogenic Cc1cccc(-n2cc(-c3nc(-c4ccc(OCc5ccccc5)cc4)no3)c3ccccc3c2=O)c1 96324333 SVWSGFYPANBVDW-UHFFFAOYSA-N 485.543 6.595 0 40 JKAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)ccc1OCc1ccccc1 100872305 WMYNNKDBHMSULI-VKDDMEKFSA-N 451.613 5.676 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccs4)[C@@H]3C2=O)cc1 101038542 ZJEZDPAHFJVQDT-HJOGWXRNSA-N 462.571 5.368 0 40 JKAB COc1cc([C@H](c2c(O)n[nH]c2C)[C@H]2C(C)=NN=C2O)ccc1OCc1c(Cl)cccc1Cl 102553049 VURMXIKCTUTWBL-CTNGQTDRSA-N 489.359 5.412 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102834229 FCWMJHCDFZKUFO-RIZNVZOMSA-N 465.022 6.017 0 40 JKAB O=C(Nc1cccc(Cl)c1)C(=O)[C@H](C(=O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 102968378 WWCNKUDKBYRCCD-OZXSUGGESA-N 483.907 5.412 0 40 JKAB CCc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2 103084034 QQGLHVICACPSDF-CLCOLTQESA-N 490.603 6.778 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc(Cl)c2)cc1 106937184 YWYKAMCFPHUMSZ-GMAHTHKFSA-N 453.767 6.653 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2cccc(Br)c2)cc1OCC 108095116 JWFFLOGZGQFUAU-UHFFFAOYSA-N 457.162 5.651 0 40 JKAB C/C=C(\CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118933511 UKVGAWCNOIELAQ-GMJFCVFWSA-N 454.739 8.516 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 222503363 VOTKJUMTIYBCQF-WZONZLPQSA-N 477.070 5.553 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4)c3)s2)cc1 222856284 REEIIJBHQPVMIZ-UHFFFAOYSA-N 499.017 5.528 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 223364971 ZOKWGWSCICTXGO-SFHVURJKSA-N 479.448 5.829 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 223537793 UYZOJQCQMMVBAS-OAQYLSRUSA-N 465.421 5.403 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223782963 LIZUAXJYLXPHBW-XMMPIXPASA-N 459.030 5.566 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1c(F)cccc1Cl 223837156 XRHGTPXSLRWPEN-ZDUSSCGKSA-N 491.843 5.573 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 223979068 SCJSGUZNYHDCCM-AREMUKBSSA-N 495.088 5.740 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1C1CCCCC1 224010517 DSGMFJHKWQEQQR-UIOOFZCWSA-N 474.630 5.911 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccccc1C(C)C 224233878 NPFFTQGRVARFPH-UHFFFAOYSA-N 479.020 6.013 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)c1 224249633 BLRRKFIEUHLUPF-ZEQRLZLVSA-N 499.548 5.224 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 224488971 QOQKXIHJNBJVCS-HSZRJFAPSA-N 491.459 5.855 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccc(Cl)cc1 224499092 XGOSLZNJLYDNFQ-UHFFFAOYSA-N 460.755 6.333 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)c1 224543170 JNWXMVWUDHRVMG-UIOOFZCWSA-N 454.599 5.675 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 224582028 XFIOVRPBQVOVGY-ZEQRLZLVSA-N 471.538 5.226 0 40 JKAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)oc3ccccc34)CC2)cc1 224634978 UDOSRDILLHPGGV-UHFFFAOYSA-N 480.611 5.347 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224765110 HMTWBZZNPBCDPJ-JOCHJYFZSA-N 462.993 5.054 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224778370 NTTNZTNZXAUBMW-IBGZPJMESA-N 491.459 6.019 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 224800813 PWABIJLWQDANCN-JOCHJYFZSA-N 479.448 5.569 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 224848380 YVHPNIVDHUFOBB-QGZVFWFLSA-N 463.405 5.238 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224862661 ONYVTFJOGIZGLB-GDLZYMKVSA-N 484.640 5.245 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 224867613 SSPVLWGZFCXAKX-MRXNPFEDSA-N 497.850 5.892 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)cc2)S(C)(=O)=O)cc1C 224950466 BRYORPCVEFPVHU-UHFFFAOYSA-N 491.657 5.512 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225023498 BAWSPEDIZUBEQU-MHZLTWQESA-N 462.678 6.173 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1ccncc1 225036604 BRLGVKVXPIZSSF-WUFINQPMSA-N 496.684 5.418 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 225306905 IOQPLJQCVORMID-HXUWFJFHSA-N 473.803 5.662 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225309041 NPLRUNGEKUBCAE-WJOKGBTCSA-N 496.695 6.243 0 40 JKAB C[C@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)C1 225529237 GVUIINPMYZNSIM-PMACEKPBSA-N 489.487 6.801 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1Cc1ccccc1 225537761 VCGYKQSCMIDNLX-UHFFFAOYSA-N 494.498 5.806 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 225588273 UXBQMXOYQSEYGF-AREMUKBSSA-N 479.020 5.194 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1snnc1-c1ccc(Br)cc1 225785995 GHOMRDMKEJUULQ-UHFFFAOYSA-N 468.401 6.371 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)C2)c1 225922689 BMRDZLVZBCTZLS-OAQYLSRUSA-N 464.587 5.135 0 40 JKAB O=C(CCCCCCCC(=O)NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1 254820094 VNHSYUIZQVLANZ-UHFFFAOYSA-N 461.393 5.325 0 40 JKAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2Cc2ccccc2-c2ccccc2OC)cc1 257272694 NDLHUGJIJGZUBW-DNCXPJJSSA-N 470.613 5.745 0 40 JKAB CC(C)(C)C1CCN(C(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)CC1 257288973 PWMABXUGFILLLV-NHTMILBNSA-N 471.089 5.763 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(F)cc2)cc1 260938982 PZBKEXFMTGNJCO-OAQYLSRUSA-N 498.620 5.222 0 40 JKAB O=C(CSCc1ccc(Br)cc1)NCCSCc1ccc(Cl)cc1Cl 408545859 ATMKDZYMFLHGGW-UHFFFAOYSA-N 479.292 6.039 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 408547296 YNYYPXNFSISMFD-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)N1CCCCC1 408563188 UUGRENUWQCPOBH-UHFFFAOYSA-N 463.603 5.096 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1 408575500 VHKRPSINGFTNEU-BMRADRMJSA-N 479.561 5.959 0 40 JKAB Cc1cccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(C)c(Cl)c3)cc3cc(Cl)ccc32)c1 408581422 TZDCDKVDCSJKPI-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Clc1ccc(NCc2ccc(OCc3cccc4ccccc34)c(Br)c2)c(Cl)c1 408609859 PEIMTFWFGFHEBK-UHFFFAOYSA-N 487.224 8.100 0 40 JKAB Cc1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1NC(=O)c1ccc(Cl)cc1 408623860 QCZNHPVYCFHGAJ-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1NC(=O)c1ccccc1 408625243 ROZSQPIZRLGVJI-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4)C3)cc2)c1 408638943 DRLNSHNXFPEWIC-IBGZPJMESA-N 462.977 6.556 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 408665973 MWXIYKBXYMGUJY-UHFFFAOYSA-N 494.975 5.985 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc4ccccc34)cc2)c1 408669148 WTJRBIODDJRIER-UHFFFAOYSA-N 496.563 6.231 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408682346 XOSTZEOCBFYZRO-QFIPXVFZSA-N 458.967 5.245 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@@H](C(=O)Nc4nnc(C)s4)CC3=O)cc2)c1 408689466 RYMOJMRGFQIUDL-KRWDZBQOSA-N 450.564 5.062 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(Cl)cc2)c1C 408695728 SNFDYKYFBRJKMM-UHFFFAOYSA-N 494.982 7.249 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccccc3)nn2-c2ccc(Cl)c(Cl)c2)c1 408699696 YPHMIUPRHZYGQH-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB CCN(c1ccc(C(=O)Nc2ccc(OC(C)C)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 408700323 DFGDMNUEQPLGRO-UHFFFAOYSA-N 484.643 5.663 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 408815218 USEKDPXSBUXRGF-HAHDFKILSA-N 465.958 6.559 0 40 JKAB CCCc1sc(NC(=O)c2ccc(-c3ccccc3)cc2)nc1-c1cc(OC)cc(OC)c1 408826924 UGEGXEROHJWWFL-UHFFFAOYSA-N 458.583 6.699 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)cc2)N[C@@H]1c1cccc(Br)c1 408988659 ISELMKRKBZSAAR-LJQANCHMSA-N 479.827 5.873 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409060097 SPZUTYBHVWVLLE-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1 409093026 YOCYDEMBEYTVJN-STZFKDTASA-N 469.379 5.562 0 40 JKAB Clc1ccc(OCc2cccc3ccccc23)c(CNc2ccc(Oc3ccccc3)cc2)c1 409113508 BILSXSFZBQSRFB-UHFFFAOYSA-N 465.980 8.477 0 40 JKAB CCCc1sc2nc(SCc3cccc(Cl)c3)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409115599 KBKASQSZKCLONE-UHFFFAOYSA-N 485.074 7.053 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)c2ccccc21 409116632 KXSFCLWPLNPFGH-QRVIBDJDSA-N 452.381 7.116 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1ccc(F)cc1 409120007 SCJDZXSIHVXPNF-UHFFFAOYSA-N 478.789 7.140 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(-c3cccc(C)c3)c(=O)c2c1C 409121957 ZLVJSLXCMKBVMM-UHFFFAOYSA-N 491.682 6.364 0 40 JKAB O=C(COC(=O)c1ccccc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1ccccc1Cl 409178622 NGSBLNRQDDPYET-UHFFFAOYSA-N 488.710 5.487 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)OCC(C)C)C1=O 409217372 PPRDQYGAOFWKJJ-BHGWPJFGSA-N 497.657 5.789 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)N2 409336132 LUUZEROWWZRRER-HNNVXOBOSA-N 459.973 6.914 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1ccc(C23CCC(CC2)CC3)cc1 409336805 QJFDSYWKJSBTSA-AUSLDBMVSA-N 452.598 6.408 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)cc1 409345510 JINGCMAYMIPYII-UHFFFAOYSA-N 487.379 5.120 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O)Nc1ccc(F)c(F)c1F 409356534 HQVMWMNTQWHWDL-MFOYZWKCSA-N 476.407 5.178 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 409407229 DRFSYZCXOHBBFG-UHFFFAOYSA-N 487.065 5.521 0 40 JKAB COc1ccccc1OCC(=O)Nc1nc(-c2ccc(Cl)cc2)c(NC(=O)c2ccccc2)s1 585152326 PREATDCZOVAMLV-UHFFFAOYSA-N 493.972 5.742 0 40 JKAB C/C(=C\CC[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@]12C)C(=O)O 1534691097 SNZQBBATMLGADX-LBVIPIIYSA-N 468.678 6.499 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@@H]3C[C@@H]3O[C@]4(CC[C@@H](C)CO4)[C@@H](C)[C@@H]32)C1 1857779195 CVKZWRTYHCDWTE-YLWWSTLDSA-N 472.666 5.544 0 40 JKAB CO[C@@H](C(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC(C)C)cc1)CN2Cc1ccccc1)c1ccccc1 2037834633 XKDFJWLJCKTMJO-OMRVPHBLSA-N 498.667 5.678 0 40 JKAB Nc1c(C(=O)Nc2cc(Cl)ccc2Cl)sc2nc(-c3ccc4c(c3)OCO4)ccc12 661416 AYTQZKKPOZWGMB-UHFFFAOYSA-N 458.326 5.833 0 40 JKAB Cc1ccc(-c2csc3nc(SCC(=O)c4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)o1 719623 OLSJDWIPXVBQAE-UHFFFAOYSA-N 476.554 6.130 0 40 JKAB COc1ccc(-n2c(SCC(=O)N(c3ccccc3)c3ccccc3)nnc2-c2ccncc2)cc1 872672 KCZWVSIECSQNNR-UHFFFAOYSA-N 493.592 5.795 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4CCc4ccccc43)o2)cc1OC 882384 AKAKDBASKPXYSZ-UHFFFAOYSA-N 473.554 5.309 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)NCc1ccccc1 888148 WJVGWGAKIFXFBD-UHFFFAOYSA-N 479.403 5.105 0 40 JKAB COc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1Cl 901120 CWMYTHRFIPYPFZ-LBPRGKRZSA-N 467.900 5.944 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 931510 NHRYTXQSEWTJKK-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB O=C(O)c1cc(-c2ccc(-c3cccc(Br)c3)o2)nc2ccc(Br)cc12 934738 OVMMSDDPVAPHFY-UHFFFAOYSA-N 473.120 6.385 0 40 JKAB COc1cc(Br)c(NC(=O)CCC(=O)OC2CCC(C)CC2)cc1Br 1085189 LOSMDPOQLJIVSG-UHFFFAOYSA-N 477.193 5.061 0 40 JKAB Cc1cc(C)nc(SCC(=O)Nc2sc(C)c(C)c2C(=O)c2ccc(Br)cc2)n1 1224377 WGNAYSVSWSJLID-UHFFFAOYSA-N 490.448 5.496 0 40 JKAB Cc1cc(C)nc(SC2=C(Nc3cccc(C)c3C)C(=O)N(Cc3ccc(Cl)cc3)C2=O)n1 1320781 ZPEVHXVKOOIYDR-UHFFFAOYSA-N 479.005 5.348 0 40 JKAB Cc1nc(C)c(C(=O)N(c2cccc(Cl)c2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)s1 1365032 CRBHNFZUNJBIDL-JOCHJYFZSA-N 479.989 5.711 0 40 JKAB Cc1ccc(Br)cc1SCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1810832 QVUPOTMLJGXKOZ-UHFFFAOYSA-N 474.807 6.373 0 40 JKAB Cc1ccc(-c2nc(NC(=O)c3ccc(COc4ccccc4Br)cc3)sc2C)cc1 2111608 IHZATEFULSZXGB-UHFFFAOYSA-N 493.426 7.021 0 40 JKAB Cc1nn(-c2ccccc2)c(NC(=O)c2ccc(Cl)cc2)c(-c2ccccc2Cl)c1=O 2229027 JUWBJTLBNUYAHY-UHFFFAOYSA-N 450.325 5.767 0 40 JKAB CCCCc1nc2sc3c(SCc4c(Cl)cccc4Cl)ncnc3c2c2c1CCC2 2232626 CNAGADVVRFYNBK-UHFFFAOYSA-N 474.482 7.670 0 40 JKAB CCOc1ccc(CCn2c(N)c(C(=O)OCC(C)C)c3nc4ccccc4nc32)cc1OCC 2246992 BZGSFPGYZWOMRY-UHFFFAOYSA-N 476.577 5.020 0 40 JKAB CCCOc1ccc(C(=O)Nc2c(C(=O)c3ccc(OC)c(Cl)c3)oc3ccccc23)cc1 2253280 OUELAMCJWNLUMR-UHFFFAOYSA-N 463.917 6.367 0 40 JKAB CCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2253921 YFWNGURCKKUBAR-SFHVURJKSA-N 459.615 5.417 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1cccs1 2255268 XKBNDJNPXFJSNN-SFTDATJTSA-N 482.993 6.414 0 40 JKAB O=c1c2c3c(sc2nc(SCCc2ccccc2)n1Cc1ccccc1)-c1ccccc1CC3 2298458 GQJBJSGXIJZROO-UHFFFAOYSA-N 480.658 6.607 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1cn(-c2ccccc2)nc1-c1ccccc1 2333823 NZNDDTOXNDLIQD-PXLXIMEGSA-N 470.326 5.646 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccc(Cl)cc2)cc1 2337636 ZBSHVJVAAUOSIZ-UHFFFAOYSA-N 493.032 6.156 0 40 JKAB CSc1nc(SCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CC(C)(C)OC4 2408205 OCHQCBWRUUFKTQ-UHFFFAOYSA-N 459.618 5.157 0 40 JKAB Cc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc32)c(C)c1 2638010 NDPYGGCRUPVOGY-UHFFFAOYSA-N 460.297 6.794 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 2646094 QZBCGTHDWYNMHS-UHFFFAOYSA-N 481.323 5.052 0 40 JKAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 2652853 YGHIIBFXMBRJAO-UHFFFAOYSA-N 496.036 5.570 0 40 JKAB CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1 2658134 ZIFAGTAAJBVMDW-UHFFFAOYSA-N 483.014 6.443 0 40 JKAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)c1ccc(F)c(F)c1 2662590 RUQDSDNWUAHIGE-UHFFFAOYSA-N 455.461 5.239 0 40 JKAB Cc1ccc(NC(=O)COc2cccc3c2CCN(Cc2ccc(Br)cc2)C3=O)c(C)c1 2716224 RRAPAVIZOSQVSF-UHFFFAOYSA-N 493.401 5.282 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1OC 2733267 IQSOUKVSIDEDGS-UHFFFAOYSA-N 485.367 6.548 0 40 JKAB NC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)sc2c1CCCCCC2 2746049 XUPQZAAZYIUVOD-UHFFFAOYSA-N 496.057 6.688 0 40 JKAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1 2748244 COYRZFKTJSNCGV-UHFFFAOYSA-N 480.929 5.442 0 40 JKAB FC(F)c1nnc2n1N=C(c1ccccc1)/C(=C\c1cccc(OC(F)(F)C(F)F)c1)S2 2766594 LBGOZBBZDPADNE-GXDHUFHOSA-N 470.398 5.852 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)sc2c1CCCC2 3255622 QKYDENHLCGKNGG-UHFFFAOYSA-N 486.058 7.002 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 3270870 DQSFLIXLSLNVIK-UHFFFAOYSA-N 467.953 5.526 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)OCc3ccc(Cl)cc3Cl)c12 3313472 OQKYGBIZCZOQDY-UHFFFAOYSA-N 488.374 7.060 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc2ccccc12)c1ccc(Cl)s1 3328327 VDRQGMHMFPEUDS-UHFFFAOYSA-N 466.975 6.042 0 40 JKAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(-c2cccc(Br)c2)nc2ccccc12 3355334 FCXOQEAAEUJVQD-UHFFFAOYSA-N 485.337 6.185 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)CCNC(=O)c3ccccc3Cl)cc12 3396550 SGASXQDNYDKNQY-UHFFFAOYSA-N 491.927 5.655 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C 3447628 CJYNSLYXWUGBJO-UHFFFAOYSA-N 454.548 5.305 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)cs2)cc1 3448752 GTTRKCFTCUKLBD-UHFFFAOYSA-N 498.633 5.624 0 40 JKAB CCN(CC)c1nc(NC2CCCCC2)c2nc(N(CC)CC)nc(NC3CCCCC3)c2n1 5492536 AQOQDBAUPSLZOM-UHFFFAOYSA-N 468.694 5.601 0 40 JKAB COc1ccccc1N[C@H]1Oc2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1C)OCO3 5742316 VADYNSKBISMIIG-WXWDTJSGSA-N 479.529 5.048 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)N[C@H](C)c3ccccc3)cc12 6321939 PLWORKQMLVFHGR-OAQYLSRUSA-N 455.627 5.783 0 40 JKAB CCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCCC)cc2)c(O)c2ccccc21 8425432 PEJHGYQZIWQDEI-UHFFFAOYSA-N 464.562 5.497 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 8584780 DYVVUJALXFUBOY-UHFFFAOYSA-N 472.486 5.500 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc(F)c2)n2nc(SCc3ccccc3)nc2N1 8591553 NBJGHZDCZRWJAJ-JOCHJYFZSA-N 472.549 5.032 0 40 JKAB CCn1cc(/C=C(\NC(=O)c2ccco2)C(=O)NCCc2c[nH]c3cc(F)ccc23)c2ccccc21 8757787 UZRYSALWILYSGL-OYKKKHCWSA-N 484.531 5.004 0 40 JKAB COc1ccc(C(=O)COc2ccc3oc(=O)c(-c4cc(OC)ccc4OC)c(C)c3c2)cc1 8790998 DLFHHIQYOMVIPZ-UHFFFAOYSA-N 460.482 5.056 0 40 JKAB biogenic Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)ccc3o2)c1 8831148 QLEBTNFRZNTAJT-UHFFFAOYSA-N 473.598 6.273 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)c1 8835705 NMLQKPQHUODXPF-UHFFFAOYSA-N 478.412 5.022 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(Cl)c(C)cc4O)c3[C@H]2c2ccccc2F)cc1 8845169 VPVZJFQMADAAFG-AREMUKBSSA-N 491.950 5.680 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc(Cl)cc3Cl)CC2=O)cc1 8871418 SBVVBGNQDIVLJH-KRWDZBQOSA-N 466.368 5.921 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1 9216089 XOPAQOVLXQARNO-QHCPKHFHSA-N 457.493 5.634 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccccc1F)N(c1nc2ccc(F)cc2s1)C3=O 9242759 NLEYCGPZNRMVBD-NRFANRHFSA-N 460.461 5.739 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc5cc(Cl)cnc5[nH]4)cc3)sc2c1 9292076 ZQHHLGICBLCKPM-UHFFFAOYSA-N 465.991 5.927 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2c[nH]c3ccccc23)N1c1ccc(F)cc1 9292407 VFGOZDDSUUCMPP-DEOSSOPVSA-N 462.912 5.862 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 9345192 BWJHHRWTRQKPFT-KAYWLYCHSA-N 496.636 6.575 0 40 JKAB O=C1C[C@H](c2ccc(F)cc2)Cc2nc(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)ncc21 9349885 NYVUNSZFQDPBLS-GOSISDBHSA-N 495.945 6.536 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2[C@H](C)c2ccccc2)c1 9355523 WLWWVTRPOFJMAQ-PLTNMMHCSA-N 488.587 7.159 0 40 JKAB COc1ccccc1-n1c(CNC(=O)c2ccccc2)nnc1SCc1cccc(C(F)(F)F)c1 9368963 PKIMSIXTOPJCNW-UHFFFAOYSA-N 498.530 5.517 0 40 JKAB Cc1ccc([C@@H](O)P(=O)(O[C@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 9374617 CXJVPNVSOOKWQM-FZCOVLGSSA-N 478.654 8.134 0 40 JKAB CCc1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)c2c1 9430865 CLQKDMXGYHEYSR-GOSISDBHSA-N 466.603 5.026 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 9435377 JHAFETJJAGKVAV-UHFFFAOYSA-N 491.028 5.663 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2Cc2ccco2)cc1 9479417 QBRVOQQUVKDFTF-FQEVSTJZSA-N 490.629 6.051 0 40 JKAB COc1cc(/C=C(\SC)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc2c1OCO2 9544850 BDRIFTCGXRSXIA-ZDLGFXPLSA-N 450.541 5.250 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)c(C)c1 9583257 QNZZFVFXWDKRME-UHFFFAOYSA-N 463.628 5.720 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)cc12 9666513 MLALIBQCIXELMD-UHFFFAOYSA-N 460.342 5.498 0 40 JKAB COc1ccc([C@H](NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)c2ccccc2)cc1 9816604 JMRAJKWZIWFZMY-HHHXNRCGSA-N 472.541 5.407 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C(C)C)cc2)c2ccccc23)cc1C 9829912 ZWAODHXHCVEDLN-UHFFFAOYSA-N 471.586 5.594 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 10140947 JECSANSMTHFPGZ-HSZRJFAPSA-N 493.526 5.072 0 40 JKAB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1 10218509 VHVYHRMGMJPLOS-UHFFFAOYSA-N 475.444 5.679 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)cc1 10334492 UYJCKLRZDKIDMH-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB Clc1ccc(OCc2nc(CSc3nnc(-c4c[nH]c5ccccc45)o3)cs2)cc1 11241854 KVYBWQJPNZBHCT-UHFFFAOYSA-N 454.964 6.199 0 40 JKAB C[C@@H](c1nnc(SCc2nnc(-c3ccccc3Cl)o2)n1-c1ccc(F)cc1)N1CCCCC1 11416085 JHRPPRGUOLNCEN-INIZCTEOSA-N 499.015 5.949 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1 12555186 NCMUYJPHDYWVQW-UHFFFAOYSA-N 487.600 5.098 0 40 JKAB CC(C)N(Cc1nnc(-c2ccccc2Br)o1)C(=O)Cc1ccc2ccccc2c1 12569348 AXNJAFDIHKQHJR-UHFFFAOYSA-N 464.363 5.632 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2N2CCCC2)c1 12606075 LHMBUGICJMOEBB-UHFFFAOYSA-N 484.021 5.408 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 12654991 BCWPJHZOYYGFQT-NYYWCZLTSA-N 495.815 6.408 0 40 JKAB CCOC(=O)c1cc(C(=O)c2ccccc2)[nH]c1Sc1ccccc1C(=O)NCc1ccco1 12759143 BGZDRTABSDMZFO-UHFFFAOYSA-N 474.538 5.097 0 40 JKAB COc1ccc2c(c1)c(CC(=O)N(C)C1CCN(C(C)C)CC1)c(C)n2C(=O)c1ccc(Cl)cc1 12766489 KWLXYOCPWGVRJR-UHFFFAOYSA-N 496.051 5.174 0 40 JKAB COc1cc(/C=C/c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc(Br)c1O 12801503 MHYRIUSVXSPDNQ-BQYQJAHWSA-N 455.333 5.299 0 40 JKAB CC(=O)c1ccc(NC(=O)CCn2cnc3scc(-c4ccc(Br)cc4)c3c2=O)cc1 12817347 JINHKDYUNQOZIR-UHFFFAOYSA-N 496.386 5.119 0 40 JKAB Cc1c(Cl)cccc1Nc1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)s1 12884914 GRZHGMRQFOIPAY-GFCCVEGCSA-N 474.011 5.100 0 40 JKAB Cc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)c1cc(C)n(Cc2ccco2)c1C 13038530 ZJFOZQIRSHDCRG-UHFFFAOYSA-N 492.575 6.722 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13064699 JHODLFBGIPOEKN-SANMLTNESA-N 488.611 5.215 0 40 JKAB CC(=O)N1C[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2NC2CCCCC2)Oc2ccccc21 13100616 VJCWUASLPPUVPZ-QFIPXVFZSA-N 461.484 5.203 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)c1OC 13497839 IJQUXOUGATYVCX-AREMUKBSSA-N 492.641 5.450 0 40 JKAB COc1ccccc1C(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@H](c1ccccc1)C2 13575289 VRYVIUISMHOLKT-FQEVSTJZSA-N 451.522 5.556 0 40 JKAB C/C(Cl)=C/CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(C)cc1 13618740 WSNLOOACOSCRGX-LCYFTJDESA-N 482.774 5.533 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2ccc(C)c(Cl)c2)cc1 13649662 UTTSNQDZYKVRDP-LJQANCHMSA-N 469.006 5.130 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2ccc(F)cc2)cc1 13671120 IBGJDNPFPUAHIA-FQEVSTJZSA-N 482.621 5.504 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2Cc2ccco2)cc1 13804931 SKIVLNWPLKODED-UHFFFAOYSA-N 482.993 5.499 0 40 JKAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(CN2CCc3ccccc3C2)cc1 13895685 PASBAGMSGVZFFY-UHFFFAOYSA-N 467.613 5.560 0 40 JKAB COc1ccc([C@H](NC(=O)CN[C@H](C)c2ccc(Br)cc2)c2ccccc2)cc1 14095127 TWYOVEKATKSKIA-MZNJEOGPSA-N 453.380 5.014 0 40 JKAB O=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 14154270 ASKUIIAGNUDQAB-UHFFFAOYSA-N 499.416 5.805 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 14291059 PTFWWXCFXAKNON-UHFFFAOYSA-N 494.433 5.341 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)cc1 15905940 COMKRGRQFJSWBT-UHFFFAOYSA-N 477.413 6.344 0 40 JKAB C[C@H](Sc1nc2ccccc2n1CCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 15912946 UDVIEDDYVACLPK-IBGZPJMESA-N 484.650 6.522 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1NC(=O)c1ccco1 15944963 OVYHWQQRWBDEBE-UHFFFAOYSA-N 471.296 6.360 0 40 JKAB O=C1C[C@@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1CN1CC=C(c2ccccc2)CC1 16045948 SIYYOAQKNHKWGP-SANMLTNESA-N 453.542 5.209 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 16292499 RRZXETZXXTZNPJ-MUUNZHRXSA-N 490.694 5.475 0 40 JKAB CCOC(=O)c1c(NC(=O)CSCc2c(Cl)cccc2Cl)sc2c1CCCC2 16683088 ZHUFTNCLGKXHNH-UHFFFAOYSA-N 458.432 5.982 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)cc1F 16845302 IAJLCDRMCZSBDO-UHFFFAOYSA-N 490.585 5.233 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)c1 19947409 LKFVTZQQTJQXPS-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(OC(C)C)c3)c(Cl)c2)cc1 20108332 SGEOYLWPPGPOOR-UHFFFAOYSA-N 472.994 5.166 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)cc3)nc2c1 20353238 JIHVHAPNECXCLW-AWEZNQCLSA-N 498.435 7.442 0 40 JKAB Cc1ccc(Cl)cc1-n1c(=O)c2sc3ccccc3c2n(Cc2ccccc2F)c1=O 20354871 AKSSAOOTBHOHOO-UHFFFAOYSA-N 450.922 5.516 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(C)cc3C)c(Cl)c2)cc1 20492433 XMNMMSVRQZVMKB-GOSISDBHSA-N 456.995 5.557 0 40 JKAB S=c1[nH]nc(-c2ccncc2)n1NCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12 22110678 VAVFOMWSQKINGJ-UHFFFAOYSA-N 473.989 6.132 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 22232617 OAQMAYHPAIMJJM-UHFFFAOYSA-N 497.375 5.116 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)[C@H]3CCCN(c4ccc(C)cc4)C3)C3CCCCC3)n2)cc1 22256206 RGYHTOTVQIXHIW-QHCPKHFHSA-N 488.632 5.632 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccc(C)cc2)cc1 22278614 PMIHKIUNPBIELF-UHFFFAOYSA-N 454.617 5.168 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 22531289 DCJBXQMJDYBKKD-MRXNPFEDSA-N 450.991 7.148 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c(Br)c1 22743317 MCJISQVZCCFDBA-UHFFFAOYSA-N 485.769 5.471 0 40 JKAB CCN(CC)c1ccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)c(C)c1 22755813 WUIQTNJNLOXLSX-JXMROGBWSA-N 496.243 6.027 0 40 JKAB CCC(=O)Nc1cccc(NC(=O)c2ccccc2SCC(=O)Nc2cccc(OC)c2)c1C 23042485 MVHBRJFLYBFNRK-UHFFFAOYSA-N 477.586 5.335 0 40 JKAB Cc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1ccccc1N1CCCC1=O 25058871 DWGJNHXDCQWEDK-UHFFFAOYSA-N 493.563 5.545 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2)Nc1ccc2c(c1)OCO2 25062797 VRIKAKIGJJUYKP-UHFFFAOYSA-N 494.572 5.970 0 40 JKAB c1ccc(-c2cn(-c3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)cn2)cc1 25562056 AMWASWLBANCKCA-UHFFFAOYSA-N 453.571 5.043 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12)NC1CCCCC1 27489040 OKVBFZLCBWCIHF-LJAQVGFWSA-N 463.581 5.829 0 40 JKAB Cc1c(C(=O)NC[C@H](c2cccs2)N2CCCCCC2)oc2ccc(Br)cc12 27662669 VFGVKIRLQSRLRM-GOSISDBHSA-N 461.425 5.912 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(CC)c3ccccc3)CC2=O)cc1 28048250 YQCDGYYQZYOVSI-JOCHJYFZSA-N 466.585 5.172 0 40 JKAB CC(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)N2CCCCC2)cc1 28293384 SHHJKMGNNRVJGQ-WJOKGBTCSA-N 477.652 6.982 0 40 JKAB CCOc1cc2c(cc1NC(=O)[C@@H]1CCCN(C(=O)c3cccc4ccccc34)C1)O[C@@H](C)C2 29129589 SHYVFEKCDHDABN-AZUAARDMSA-N 458.558 5.053 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2c(C)c3cc4c(C)coc4cc3oc2=O)CC1 30819477 RLNIZMPTKJHGDL-UHFFFAOYSA-N 478.976 5.399 0 40 JKAB CC1(C)[C@@H](O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@]2(C)CC[C@@](C)(C(=O)O)C[C@H]2[C@]1(C)CC3 32024272 BHVJSLPLFOAMEV-FPLINDMSSA-N 456.711 7.378 0 40 JKAB biogenic,in-vitro Cc1nn(CC(C)C)c2sc(C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4s3)cc12 32981847 FBJDMHAHRMGLFR-INIZCTEOSA-N 454.621 5.498 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccccc3Cl)c2c1 32985777 GFUCZQXKRZWEES-UHFFFAOYSA-N 460.917 5.749 0 40 JKAB O=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc(F)c3)nc2c1)N1CCCC1 33077866 WDDLRGIGVQOEPS-UHFFFAOYSA-N 477.536 5.192 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)c3ccccc3SC[C@H]3CCCN4CCCC[C@@H]34)c2c1 33435703 GJAYETZNERUDBM-RLWLMLJZSA-N 477.674 5.506 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)cc1 33473123 YPDVPDLZWSQXQD-BWYKGHIESA-N 460.668 7.544 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSC1=NC2(CCN(C)CC2)N=C1c1ccc(C(C)(C)C)cc1 35397155 PCWRHPOXKWQUSK-UHFFFAOYSA-N 497.108 5.941 0 40 JKAB Cc1ccc(-c2nc(NC(=O)c3cccc4ccccc34)sc2NC(=O)c2ccco2)cc1 35671435 GVGDCWPBHCBDTR-UHFFFAOYSA-N 453.523 6.369 0 40 JKAB CCOc1cc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)ccc1O 36614750 GDDAKERLPJTVKL-LTVXRPFTSA-N 463.618 5.822 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(Cc2ccccc2F)CC1 39742549 BLWUPHSOZSECCO-UHFFFAOYSA-N 455.426 5.394 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc(C)c1I 59294514 ILWJJELUGDAFMN-UHFFFAOYSA-N 486.136 6.727 0 40 JKAB CCOC(=O)CSCC(=O)N1c2ccc(OC)cc2-c2c(ssc2=S)C1(C)C 59428067 MUCFAYWVRKRWFH-UHFFFAOYSA-N 455.648 5.093 0 40 JKAB C[C@H](Sc1nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2s1)C(=O)Nc1nccs1 59489626 VDIKPOSBLNQVTN-AWEZNQCLSA-N 496.683 6.422 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)cc1C 64985493 OHXYQPLMPUPMSR-VWLOTQADSA-N 478.614 5.196 0 40 JKAB Cc1cc(C)cc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(C(F)(F)F)c3)no2)c1 67245159 ORUTYAVQOLJRBO-UHFFFAOYSA-N 493.532 5.926 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1cccc(C(F)(F)F)c1 67292475 JFBWUFPGPVVGED-BNTMWCHCSA-N 495.295 5.355 0 40 JKAB COc1ccc([C@H]2CC3=NC(=O)C[C@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)C3=C(O)C2)cc1 95481037 IRHFYZKEABDZKC-CYFREDJKSA-N 482.536 5.803 0 40 JKAB CN1C(=O)[C@@H](NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21 95929291 UMMZNBODWZKESZ-OAQYLSRUSA-N 486.881 5.320 0 40 JKAB O=C(CCC(=O)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1 95951694 PSIOXFBNNFQTOG-UHFFFAOYSA-N 476.620 5.663 0 40 JKAB CC(=O)N(c1nc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cs1)c1ccc(F)cc1F 96924522 GMHNALBHBYWWBN-UVTDQMKNSA-N 485.537 6.121 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)Nc3cccc(C)c3)N(c3cc(C)cc(C)c3)C2=O)cc1 97656411 ONDTVKUHJPOMKB-PCLIKHOPSA-N 485.609 5.736 0 40 JKAB CC(=O)N(c1nc(/C=C2/N=C(c3cc(C)cc(C)c3)OC2=O)cs1)c1ccc(F)cc1F 97987519 MOYJLZRWDZYBJE-VXLYETTFSA-N 453.470 5.067 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(c4ccccc4)[C@@]2(C)Oc2ccc(Cl)cc23)c(C)c1 100031179 VVGDLXLTJNPDEN-FXSPECFOSA-N 478.017 5.756 0 40 JKAB COc1cccc2c1O[C@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@@H]2NC(=S)N1c1ccc(C)cc1 100890031 IJDHIMQCXLSYDB-VYKTZEHYSA-N 487.625 5.420 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(O)=C2[C@H]1c1cccnc1 101406702 UCTPCJLQWHNNDW-WBBHLRKXSA-N 479.624 7.520 0 40 JKAB O=C(O)c1cccc([C@@H]2Nc3ccc(OCCNc4ccccn4)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1 102764767 RWPIEFXATPULIT-ZAUZBPKXSA-N 455.558 5.567 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccccc1C(=O)N1CCCCC1 102844983 IDHCDYZHXNIWQK-RDNZODCXSA-N 459.428 5.375 0 40 JKAB C[C@H](NP(=O)(/C=C(\Cl)c1ccccc1)/C=C(/Cl)c1ccccc1)[C@H]1C[C@@H]2CC[C@@H]1C2 103441323 GZELMMQFHZYUJO-VJAZTIDFSA-N 460.385 8.154 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1O[C@H](C)CC 214423084 DVKUIPTYLVYGQR-VPNURPJOSA-N 480.413 6.806 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1Cc1ccc(F)cc1Cl 215139836 KEODBOFOXFPVRY-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 222700260 SYSUKLFLTIRTRA-NRFANRHFSA-N 493.431 5.029 0 40 JKAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)c1C 222926546 LTDXFPCNSIHYKJ-QFIPXVFZSA-N 476.642 5.255 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1C 222969793 BEMJVTZJSVVEPD-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(CC)cc1Br 223080102 XFWVMIAAEFNQJX-LJQANCHMSA-N 489.454 5.032 0 40 JKAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223285139 URNYESCIVCZACY-SFTDATJTSA-N 461.418 5.183 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223322352 RPLNHLCDBAYXTD-LJQANCHMSA-N 477.476 6.383 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(OC)cc1 223541209 VSXXTHXVCBBOHI-NRFANRHFSA-N 481.420 5.103 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 223589167 PGRIXROAUXWLEV-JOCHJYFZSA-N 495.060 5.443 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 223711348 RPJPJMPSPJRHKG-QFQXNSOFSA-N 478.633 5.473 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 223748816 QBBUQDHGUFVFNS-QHCPKHFHSA-N 461.071 5.605 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 223889319 COHLBLNVLPRLTM-OAHLLOKOSA-N 483.859 5.138 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)c(C)c1 223996740 ZRJNCMHMLSIQJF-GIGWZHCTSA-N 486.656 5.409 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 224013808 QQZCKVOFLKKAIP-HNNXBMFYSA-N 451.369 5.151 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)ccc1NC(=O)C(C)C 224078844 XNULWUVDJOEDJB-NHCUHLMSSA-N 471.051 5.877 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 224270970 GWVWNCYDMIJAER-FQEVSTJZSA-N 487.880 5.824 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1C 224279717 NLBGJDQZPQISQN-DQEYMECFSA-N 457.624 6.620 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 224448251 JHLGPXFOPAMPKR-JOCHJYFZSA-N 497.850 5.892 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 224575028 YQRFAGHRGQUGDH-MHZLTWQESA-N 490.669 5.262 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc2ccccc2c1Br 224766970 LLXRLSYNKDHJNU-LJQANCHMSA-N 497.433 5.233 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)cc1 224815865 UBUFXMHQQIJBQY-IZZNHLLZSA-N 486.597 5.075 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224831937 ZYQBHXVZZVAPPL-PMERELPUSA-N 482.668 5.935 0 40 JKAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccc(Cl)cc1C(F)(F)F)S(C)(=O)=O 224920147 GOIRWKCMZUWNIA-HNNXBMFYSA-N 470.985 5.238 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 225036900 GPOVMCRBVUOQFS-VWLOTQADSA-N 487.109 6.387 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 225100612 PQHONBCNXCJLFC-VWLOTQADSA-N 487.109 6.387 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 225126131 IEZJDVKDDVWAFL-MUUNZHRXSA-N 456.630 5.851 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)ccc21 225157629 WKSWPQSQARZTGJ-UHFFFAOYSA-N 452.963 6.129 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 225169290 KSGARZUKCXEGIN-FQEVSTJZSA-N 456.627 5.315 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 225186717 IRVKBYKDYNUDNK-QFIPXVFZSA-N 460.977 5.114 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1C 225211027 FEXAZJWEFFNJNR-VWLOTQADSA-N 468.613 5.386 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccccc1 225233454 DBFKWBBWXDSGDJ-SFHVURJKSA-N 477.468 5.265 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 225303634 DSQXGCHHMBZJJH-QZTJIDSGSA-N 487.427 5.857 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 225327641 ZHQPBDAZLSZXAE-JOCHJYFZSA-N 479.448 5.631 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C)cc1 225341892 ITWNIKIJSKXDGR-AREMUKBSSA-N 450.623 5.193 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 225398531 LDFJQDGNOPWGIF-SANMLTNESA-N 481.011 5.578 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1NC(=O)C(C)C 225743444 QZARCZGBWDCNEE-XMMPIXPASA-N 468.644 5.379 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 225751763 PBLUGYAWMYAPRO-JPYJTQIMSA-N 477.070 5.553 0 40 JKAB Cc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225988885 JUWHQPCAQHVCHC-GOSISDBHSA-N 472.102 5.863 0 40 JKAB CCc1ccc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCC[C@@H]5CCCC[C@H]54)nc23)cc1 245237062 DLSIUUOBBCUDPG-NZQKXSOJSA-N 473.646 5.344 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2C=Cc3c(ccc4ccccc34)N21 247802732 GYQNRUGZXLYVIO-BPXGVECKSA-N 470.528 5.113 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21 257265475 LYUNUMYZHOBTKF-OBZCZOFMSA-N 457.611 5.993 0 40 JKAB CC(C)(C)C1CCN(C(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)CC1 257288974 PWMABXUGFILLLV-XWGVYQGASA-N 471.089 5.763 0 40 JKAB Cc1cc(OCC2(CC(N)=O)CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)ccc1Cl 257315158 VAENWKMSVDGFIN-UHFFFAOYSA-N 457.014 5.123 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)N=C4S[C@H](C)CN43)o2)c(Br)c1 260775301 QCKCIPWOIGMRCH-XMDBHEJHSA-N 454.393 6.002 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)c(C)[nH]1 260924251 SRBRIUGJRRLIJD-OSJALEQMSA-N 494.108 6.339 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NCCC1=CCCCC1 408535817 WWWBOCMIQJVFNL-UHFFFAOYSA-N 483.417 5.180 0 40 JKAB CCOc1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2Cl)c1 408561454 SQMWVMYSVKSAHL-UHFFFAOYSA-N 495.384 5.454 0 40 JKAB Cc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408619712 IQMZUJVLQXKTKY-UHFFFAOYSA-N 466.525 5.435 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)Cc2ccccc2)cc1 408620053 JOCFHUCKECMKHV-UHFFFAOYSA-N 493.412 5.222 0 40 JKAB COc1cc(C(=O)Nc2ccc(Br)cc2F)cc(Cl)c1OCc1ccccc1 408620908 MUWTWOFJIGROSM-UHFFFAOYSA-N 464.718 6.082 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc54)o3)cc2)cc1C 408626289 WBWVDVYXNOOEFS-UHFFFAOYSA-N 470.550 6.256 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC(C)C)cc2)c(C)c1 408694237 GWWUTUPCNNDBHU-UHFFFAOYSA-N 454.617 5.857 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C)cc3C)cc2)c(C)c1 408695112 PRMRORSHVRRPQT-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(F)cc2)n1 408695838 TUTBUSXWCPXEGB-UHFFFAOYSA-N 484.918 6.771 0 40 JKAB CCN(c1ccc(C(=O)Nc2cccc(C)c2C)cc1)S(=O)(=O)c1ccc(SC)cc1 408701407 XLIBADAQCASAPZ-UHFFFAOYSA-N 454.617 5.493 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)cc1 408704275 ZQAPFSARJNBLNN-UHFFFAOYSA-N 464.971 5.278 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 408720428 OIUOIOCPCCTDHM-QYRZKEDASA-N 496.006 6.446 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)c1 408751105 WLLRZORYIBGGET-ROUUACIJSA-N 479.627 5.324 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1Cl 408906038 CHXPDECRFNPXMB-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cccc(SC)c2)C1=O 409155782 NCAZLNTUWWHKIO-HAHDFKILSA-N 492.622 6.026 0 40 JKAB COc1cccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)c1OC 409168299 PUCSFEWTDVWLSK-GDLZYMKVSA-N 464.565 6.378 0 40 JKAB CC(C)COc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409218865 LQDKHGHQXJRVOV-JAIQZWGSSA-N 474.376 5.403 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1F 409236938 IJGAORAYXJGEMS-OEAKJJBVSA-N 460.505 5.205 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C1=O 409243672 XNNTXMFZYQOFAB-DEDYPNTBSA-N 481.961 5.178 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(C)cc2C)cc1 409324219 ROYDIYHUKCKEMG-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C1=O 409352496 ZHYCGKYNYHRQIJ-BBJIBYMTSA-N 458.967 5.501 0 40 JKAB CCCOc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409364981 WUVWAQZSVFQQQX-GZTJUZNOSA-N 452.757 6.132 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)c1C 409365364 YBKQYJVLBJKMMH-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(C)C)cc1)c1ccc(C)cc1 409387663 DIGWPLNNUPBHNB-UHFFFAOYSA-N 466.603 5.269 0 40 JKAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 409407813 ACSKMLHNGVDDNZ-IBGZPJMESA-N 493.629 5.193 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 409408751 DQTJGMBSDBRVDQ-UHFFFAOYSA-N 456.995 6.044 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc2Cl)c1 409412053 QNUOATFLLLJLHQ-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB COc1cccc(C(=O)N2CCC[C@H](Cc3ccc4cc[nH]c4n3)CC2)c1OCc1ccccn1 585261997 WAQCRXQANIKRPM-FQEVSTJZSA-N 470.573 5.031 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CC[C@@](C)(Cc2ccc(CC(C)C)cc2)O3)cc1 585266906 BFJJMEJZIBVWPC-YTTGMZPUSA-N 499.651 6.247 0 40 JKAB CN1CCCCCN(C(=O)c2ccccc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643550381 XYGDBWDEZKNZPC-RUZDIDTESA-N 456.586 5.075 0 40 JKAB CC1(C)OC[C@H](CN2CCC(c3cccc(Nc4ncc(-c5ccccc5)s4)n3)CC2)O1 643550873 QTTNBAUPCPWRQA-FQEVSTJZSA-N 450.608 5.280 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCc3ccccc3OC)cc2Cc2cccc(c2)C1 2037949530 UHPUGCWOFRHBHD-UHFFFAOYSA-N 486.656 5.991 0 40 JKAB CCc1ccc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@@H]3c3ccccc3)CC2)o1 2037978266 MEDSXFTXJORRHC-NDEPHWFRSA-N 457.618 5.554 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)c1 624761 ZOASTNWXFMHFOY-UHFFFAOYSA-N 463.584 5.353 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)[C@H](c4cccnc4)C3=C(O)C2)cc1 784901 SNHNZCMOSVVRHT-AFJIDDCJSA-N 497.551 5.505 0 40 JKAB COc1ccc(N(C(=O)c2ccccn2)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1 792644 YFIAEWXOWSVWJH-UHFFFAOYSA-N 457.574 5.695 0 40 JKAB CCOc1ccc(NC(=O)c2sc(NC(=O)c3ccc(C)cc3)c(C(=O)OC)c2C)cc1 871263 WYZXSZZZLWZEQB-UHFFFAOYSA-N 452.532 5.055 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1 896858 YNVQCYSJZNCGFQ-GOSISDBHSA-N 496.592 5.515 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 1331784 LZLFMWQRGPYVMW-MHZLTWQESA-N 489.040 6.031 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1ccccn1 1339095 XDDUVQYFYKKIIL-QHCPKHFHSA-N 451.567 5.115 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)N1CCCCC1 1465458 GZFVNBZQBNKIEI-UHFFFAOYSA-N 461.612 5.219 0 40 JKAB Fc1nc(N2CCOCC2)c(F)c(N2c3ccccc3Sc3ccc(Cl)cc32)c1Cl 1807033 KZOAPAYOHWWHKO-UHFFFAOYSA-N 466.340 6.438 0 40 JKAB Cc1ccc(NC(=O)Nn2c(SCc3ccc(Cl)cc3)nc3sc(C)c(C)c3c2=O)cc1 2181085 JDSTYCPUDQYKKB-UHFFFAOYSA-N 485.034 6.105 0 40 JKAB Cc1cccc([C@]2(C)CC(C)(C)N(C(=O)CSc3nc4ccccc4s3)c3ccccc32)c1 2185928 KUZMMJDMLDNBDS-NDEPHWFRSA-N 472.679 7.218 0 40 JKAB Cc1ccccc1Nc1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1 2187879 DNULCLUJDTWHOG-UHFFFAOYSA-N 492.192 6.494 0 40 JKAB CC(C)Cc1nc2sc3c(SCc4ccc(Cl)cc4)ncnc3c2c2c1COC(C)(C)C2 2211738 KWHXTQQSQGQREH-UHFFFAOYSA-N 484.090 7.235 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@H]2c2ccc(C)cc2)cc1 2241062 PFECZLRIKDDNDZ-RUZDIDTESA-N 453.538 5.515 0 40 JKAB CC(C)CCSc1nnc2c3c4c(sc3nc(SCc3ccccc3)n12)COC(C)(C)C4 2322980 SLQXGKQWSOHWEG-UHFFFAOYSA-N 484.716 6.621 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)no1 2328601 YSACFOATMFBXHW-NRFANRHFSA-N 493.357 5.899 0 40 JKAB C[C@H](NC(=O)c1c(N)n(Cc2ccc(Cl)cc2)c2nc3ccccc3nc12)c1ccccc1 2331073 IYGZBJUKCLNCLG-INIZCTEOSA-N 455.949 5.359 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccc(C(C)(C)C)cc1 2453115 JGVYJAPWJYWPCJ-UHFFFAOYSA-N 487.467 6.064 0 40 JKAB COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cccs1 2637527 OBMHFPVUYBGVMP-OAHLLOKOSA-N 493.614 5.082 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)nc1C 2704388 ITEHDEGPUSTUCE-NRFANRHFSA-N 488.565 5.608 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(Nc3cc(Cl)ccc3C)sc(C(=O)c3ccccc3)c2N)cc1 2705682 LPXQNMQGSXRBHU-UHFFFAOYSA-N 497.041 6.408 0 40 JKAB CCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1 2775737 KYZHBXGQXHJSGK-UHFFFAOYSA-N 463.427 5.342 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3012253 OSNGNJYZADCDOG-BEFAXECRSA-N 478.858 5.486 0 40 JKAB CC(C)(c1ccc(OC(=O)Nc2ccccc2)cc1)c1ccc(OC(=O)Nc2ccccc2)cc1 3083787 SSYKGAZVQPLWGW-UHFFFAOYSA-N 466.537 7.234 0 40 JKAB O=C(c1cc(-c2ccccc2)nc2ccccc12)N(c1ccc(F)cc1)c1nc2ccccc2s1 3242552 KDKZBTVMWXXGAH-UHFFFAOYSA-N 475.548 7.629 0 40 JKAB CCS(=O)(=O)c1ccc2oc(SCC(=O)N3c4ccccc4Sc4ccccc43)nc2c1 3247269 QSXYLEYBGXCDDN-UHFFFAOYSA-N 482.608 5.543 0 40 JKAB CC(C)(C)c1ccc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1 3276475 FWUDXJQZWWHOGC-QFIPXVFZSA-N 489.921 7.193 0 40 JKAB CCOC(=O)c1c(C2CC2)csc1NC(=O)CSc1nnc(Nc2ccccc2F)s1 3286509 OPXJXXSLKITVHQ-UHFFFAOYSA-N 478.596 5.267 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccccc2OC)cc1 3309296 HQMWENROLXHNQD-UHFFFAOYSA-N 472.397 6.551 0 40 JKAB CCOc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)cc1OCC 3309612 AJZVNLVUSLCYDZ-UHFFFAOYSA-N 485.989 6.084 0 40 JKAB Cc1cc(=O)oc2cc(OCC(=O)O[C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)ccc12 3334354 AFOWIBROLASTJO-NDEPHWFRSA-N 467.477 5.129 0 40 JKAB CCOc1ncccc1C(=O)O[C@H](C)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3347893 BIVFIMBSQJMFCT-LLVKDONJSA-N 466.346 5.095 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C 4273371 WCGUUGGRBIKTOS-GUKDMDHMSA-N 456.711 7.090 0 40 JKAB Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1C 6320788 ZQDDYIRVCVQQLT-FQEVSTJZSA-N 473.617 5.922 0 40 JKAB CCCc1nc2ccc(NC(=O)c3ccco3)cc2c(=O)n1Cc1ccc(-c2ccc(Cl)cc2)cc1 6501586 QZZHWIWOZXECNS-UHFFFAOYSA-N 497.982 6.563 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cccc(C(F)(F)F)c1 6905711 YYYAZALQQLEZLE-AATRIKPKSA-N 479.090 5.891 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2c3c4n(c(=O)c2-c2ccccc2)-c2ccccc2[C@]4(C)CCC3)cc1 8384796 MVTXOPFRXYWECY-LJAQVGFWSA-N 483.589 5.536 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(=O)Nc2ccccc2)C1 8445656 BGZNRLIQOISWGA-CQSZACIVSA-N 469.404 6.140 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 8595433 KEFIZCPJCNWBHF-VWLOTQADSA-N 471.582 6.188 0 40 JKAB aggregator CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C)c(C)c3)c3ccc(OCC)cc3c2=O)cc1 8603542 QXXYBYMGNAYEFU-UHFFFAOYSA-N 498.579 5.285 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)cc1 8673916 ZRNVWNSLBGIHLN-UHFFFAOYSA-N 461.612 5.907 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)o1 8705411 PDUMADPHNDTNFG-SFHVURJKSA-N 468.922 5.354 0 40 JKAB O=C(CSc1nc(-c2cccs2)nc2ccccc12)Nc1c(Cl)cccc1C(F)(F)F 8723986 WDNJGFQDKGBNAI-UHFFFAOYSA-N 479.936 6.761 0 40 JKAB Cc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)cc1 8753060 ZGLCZXYMYLCSRS-IBGZPJMESA-N 490.401 5.707 0 40 JKAB Cc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 8755423 IWXKVSSVYIGYOF-QHCPKHFHSA-N 453.586 6.033 0 40 JKAB Cc1ccccc1CSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2 8772119 LLRFKWAIMDKKGS-UHFFFAOYSA-N 478.661 7.258 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1F)c1ccc(F)cc1 8810842 TYYNTOPDJIJKHP-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB COc1cccc2c1O[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)N1N=C(c3ccccc3)C[C@H]21 8817141 BWXAQUCAVYHIDG-OFSOJUDTSA-N 496.994 7.170 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 8846255 PJVHDMWLZXUHRT-VWLOTQADSA-N 454.526 5.421 0 40 JKAB Cc1ccc(OCCn2c([C@@H]3CC(=O)N(c4c(C)cc(C)cc4C)C3)nc3ccccc32)cc1 8871539 KUQFMTAKOYVUGR-HSZRJFAPSA-N 453.586 5.869 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(Cl)cc1Cl 8900395 XAPFBBFEDUKVGR-CQSZACIVSA-N 461.418 5.480 0 40 JKAB Cc1nc(-c2ccc(CNC(=O)Cc3ccc(OCc4c(C)noc4C)cc3)s2)cs1 8901529 TUSDTZRNZREDGZ-UHFFFAOYSA-N 453.589 5.223 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(F)c(Cl)c5)o4)ccc3o2)cc1 8903009 WIHGJSQIOZQLKO-UHFFFAOYSA-N 474.919 7.923 0 40 JKAB O=C(OC1CCCCC1)c1ccc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)cc1 8904164 XBXWCZGPXLUDPB-UHFFFAOYSA-N 451.375 5.610 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)N(Cc3sccc3C)[C@H]3CCS(=O)(=O)C3)sc2c1 8917349 KVRLKXHUTRHPAT-AWEZNQCLSA-N 454.038 5.063 0 40 JKAB CC(C)c1ccc(-c2csc3ncn(CC(=O)Nc4ccc(F)c(Cl)c4)c(=O)c23)cc1 8921971 WZVUQJXNHOEMDB-UHFFFAOYSA-N 455.942 5.680 0 40 JKAB Cc1cc(C)c(NC(=O)CN(C)Cc2nc(-c3cc(C)n(-c4cc(C)on4)c3C)cs2)c(C)c1 8943843 LZRWCSLPSQCGHD-UHFFFAOYSA-N 477.634 5.510 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)NC(C)C)nc2scc(-c3ccccc3)c2c1=O 9056239 ZRCPUGVYGCDTDA-KRWDZBQOSA-N 463.628 5.428 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3ccc(C)cc3)(N3CCCC3)C(C)(C)C)ccc21 9090463 UFRONSXNRXRQQO-MGBGTMOVSA-N 457.602 8.090 0 40 JKAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)n2)cc1 9205989 QZTNEHFANWKWRZ-UHFFFAOYSA-N 481.483 5.218 0 40 JKAB Cc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 9210719 QNXKAGMAAMFJAI-SSEXGKCCSA-N 473.620 6.684 0 40 JKAB Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)NC[C@@H](c1ccco1)N1CCCC1 9244640 GYBMJMBEIPGQRW-DEOSSOPVSA-N 459.546 5.184 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@@H]1c1ccccc1 9346019 KJNZVGRULGFWDU-LOSJGSFVSA-N 452.583 6.177 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1nc(-c2cc(Cl)sc2Cl)cs1 9404063 ZUFXPLUOUJIRKZ-UHFFFAOYSA-N 454.187 6.503 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C(=O)c3ccccc3Br)c3ccc(C)c(C)c3)cc2c1 9454851 NGNOMYDWSBETFP-UHFFFAOYSA-N 475.386 6.063 0 40 JKAB COc1cccc2c1OC1(CCC(c3ccccc3)CC1)N1N=C(c3ccc(Cl)c(Cl)c3)C[C@@H]21 9461965 YBJFDEAUURVSFK-GPYVYJEHSA-N 493.434 7.600 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(CSc4nc5ccccc5o4)[nH]c(=O)c3c2C)c(C)c1 9464226 IQRPCBPYMYHVMR-UHFFFAOYSA-N 476.583 5.596 0 40 JKAB CCCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nnc1-c1ccc(Cl)cc1 9464314 VQZLUDGUHJGECH-HNNXBMFYSA-N 486.066 5.930 0 40 JKAB Cc1c(NC(=O)[C@@H](Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)c(=O)n(-c2ccccc2)n1C 9491337 GILLEQXXFSBZBE-IBGZPJMESA-N 480.918 5.232 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nnc2[C@@H](C)N2CCCCC2)cc1 9616582 AGEOEWCWQJARJS-GOSISDBHSA-N 475.618 5.279 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cc1 9632359 ISJBBCOUJFTJFD-UHFFFAOYSA-N 466.950 5.173 0 40 JKAB CCOc1cc(/C=C2\SC(=S)N=C2O)cc(Cl)c1OCCOc1cccc(OC)c1 9762224 LOLDXQDMBBESMB-WQRHYEAKSA-N 465.980 5.534 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2ccc(F)cc2)c2ccccc12)Nc1ccccc1F 9775801 PZALDBPTNLQWIP-UHFFFAOYSA-N 465.525 5.080 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C(=O)Nc3ccc(C)cc3)c3ccccc3)n2C(C)C)cc1 9883582 JKYISXHJQFUXIO-XMMPIXPASA-N 472.614 6.315 0 40 JKAB Cc1cc(-c2nc3ccccc3c(-c3ccccc3)c2Cl)c(C)n1[C@H]1CCS(=O)(=O)C1 10032552 AXECIVHYGGMFGJ-IBGZPJMESA-N 450.991 6.000 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 10111815 XGSUXSJGTQCNAH-NRFANRHFSA-N 494.657 5.456 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc2oc(Cc3ccccc3)nc2c1 10120097 LENWCOZXXHPEFV-UKTHLTGXSA-N 489.358 7.637 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c3ncsc23)cc1 10337213 WHHWQNZEZNQCFB-UHFFFAOYSA-N 464.012 5.155 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1NC(C)=O 11615632 LEJTXMMQNDCGRJ-UHFFFAOYSA-N 467.572 5.040 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2c1=O 11865232 CEUIZXSZAYQJLK-UHFFFAOYSA-N 495.280 7.373 0 40 JKAB biogenic Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CC[C@]5(O)CCCC[C@H]5C4)c(C)c3cc2c1-c1ccccc1 11867084 FPQJLBVHMGBSFN-WKRVVKTRSA-N 499.607 5.828 0 40 JKAB biogenic COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)CCC3CCCCC3)n2)cc1OC 12442233 JVCYPHAOZAUCLR-UHFFFAOYSA-N 454.596 5.620 0 40 JKAB COc1ccc2nc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3C(F)(F)F)c2c1 12489631 FBJQIXRCNMGGBK-UHFFFAOYSA-N 469.488 6.055 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3ccc(C)cc3C)(N3CCCCC3)C(C)(C)C)ccc21 12524747 FVVDGECVLPUEED-DHUJRADRSA-N 485.656 8.789 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1 12549138 DFRGYNWAKMLIST-GOSISDBHSA-N 451.591 7.296 0 40 JKAB O=C(Nc1ccccc1OCCOc1ccccc1NC(=O)NC1CCCCC1)NC1CCCCC1 12564364 MDCMYIRVVCKNQE-UHFFFAOYSA-N 494.636 6.053 0 40 JKAB CC(C)(C)OC(=O)NCC1CCC(C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc23)CC1 12869341 VZIGTKHTWHCUIU-UHFFFAOYSA-N 451.519 5.183 0 40 JKAB biogenic O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)C1CCN(C(=O)c2ccco2)CC1 12898837 NUPKQDMBOAVZQP-NRFANRHFSA-N 475.976 5.215 0 40 JKAB Cc1cc(OCC(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)c(C(C)C)cc1Cl 12913758 YRYNSQXQLTYBFT-UHFFFAOYSA-N 459.757 5.343 0 40 JKAB Clc1ccccc1-c1nnc(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)o1 12953363 VKSVPZMOAYLILR-ZDUSSCGKSA-N 459.984 5.181 0 40 JKAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 12980715 FYCSGTBIVZXDNJ-UHFFFAOYSA-N 498.579 5.113 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc(-c2ccccc2)nc2c1cnn2C(C)C 13037776 YVDVVRJUOKFSDW-UHFFFAOYSA-N 491.979 5.052 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4C)n12)CC[C@H](C)C3 13499779 WODYGFSCXHNMHL-ZDUSSCGKSA-N 451.621 5.065 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500808 SKAUBZBLNDJIGK-AREMUKBSSA-N 484.648 5.790 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500988 PVNAIRBUDOWZPV-HHHXNRCGSA-N 484.648 5.524 0 40 JKAB Cc1cccc(C)c1N1CC(=O)N(c2ccc(Br)cc2)[C@@H](c2ccsc2)C1=O 13591764 LLMHJEVVHWGMMA-NRFANRHFSA-N 455.377 5.249 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 14153942 RLLMIZQXEHXCGS-UHFFFAOYSA-N 470.566 5.011 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cc(Cl)cc(Cl)c1 14274551 BAZAVHWCJUVCSC-ZZXKWVIFSA-N 486.207 7.087 0 40 JKAB C[C@@H](NC(=S)NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C12CC3CC(CC(C3)C1)C2 14274796 MPSNXDXXGYBGSD-LYTYMJBXSA-N 477.457 6.463 0 40 JKAB Cc1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1NC(=O)c1cc2ccccc2o1 14278851 QCZHEIXMJDOTNG-UHFFFAOYSA-N 495.387 7.767 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)COc3ccc(Cl)cc3)CC2)cc1 14291268 MWRGTDWBBSNXJG-UHFFFAOYSA-N 498.410 5.282 0 40 JKAB CC1=Nc2c(c(C)nn2-c2ccc(F)cc2)[C@H](c2ccc(OCc3ccc(F)cc3)cc2)S1 15084847 KDGHWRHSYLTSNW-VWLOTQADSA-N 461.537 6.924 0 40 JKAB CCOc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3)N(CCc3sccc3C)C2=S)cc1 15320237 JHSKNSZQJLJULT-QFIPXVFZSA-N 493.654 5.029 0 40 JKAB Cc1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)Nc3ccc(SC(F)F)cc3)c2)cc1 15978314 RFHZRKYHULKOMY-UHFFFAOYSA-N 492.569 5.518 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Cl 15979340 HZVHVMPVUJJHMM-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)c1ccc(CC)cc1 15980187 QOEFWWBHMSWHDV-UHFFFAOYSA-N 455.599 6.114 0 40 JKAB COc1ccc(CCn2c(-c3cccs3)c(NC(C)=O)s/c2=N\c2ccccc2)cc1OC 16752467 KITJLUGERSNKPW-RFBIWTDZSA-N 479.627 5.729 0 40 JKAB CC(C)c1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 16903293 WJLJUZWLOLUPIX-ZJSXRUAMSA-N 487.575 5.259 0 40 JKAB COc1ccc(NC(=O)CN(C(=O)C[C@H]2[C@H](c3c(C)[nH]c4ccccc34)C2(C)C)C2CC2)c(OC)c1 16949576 RUURCYOOKNHITA-RBTNQOKQSA-N 489.616 5.253 0 40 JKAB COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(Oc4ccccc4)cc3)s2)cc1 16992164 KWZYPLIYTKDXFU-UHFFFAOYSA-N 480.611 5.440 0 40 JKAB CCCCCOc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 18028839 WXPRJXRTXTTYBH-UHFFFAOYSA-N 454.607 5.488 0 40 JKAB O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1sc2cc(Cl)ccc2c1Cl 20139570 DFQNHSQUEPBIRS-UHFFFAOYSA-N 452.746 6.866 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccccc5)c4)cc3n2)cc1C 20395158 VLWICMFXWREMSZ-UHFFFAOYSA-N 490.489 5.529 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCC(c2noc3cc(F)ccc23)CC1 20746138 GDIMQVLMGFDENU-MUUNZHRXSA-N 499.542 6.033 0 40 JKAB COc1cc(CNC(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccc(F)cc1 22076276 WYKMZIWJZLBLJZ-UHFFFAOYSA-N 452.408 6.480 0 40 JKAB Cc1nc2sc([C@H](c3cccc(Br)c3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 22626368 NLZILERRIQJSIN-NRFANRHFSA-N 497.462 5.611 0 40 JKAB COc1ccc(-c2nn(Cc3c(F)cccc3Cl)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 22757288 MTZHWTVZYTYYBN-UHFFFAOYSA-N 496.966 6.401 0 40 JKAB CCOc1ccc2nc(NC(=O)Cc3csc(Nc4cccc(C(F)(F)F)c4)n3)sc2c1 23235515 KEKHHUBIHSDCDX-UHFFFAOYSA-N 478.521 6.095 0 40 JKAB CC(=O)CCc1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1 25777475 VVTOTEGOOGFDPH-UHFFFAOYSA-N 473.598 5.504 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1C(=O)N1CCCCCC1 26119665 KYINSNQSTDZCOF-UHFFFAOYSA-N 454.617 5.379 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 30857702 XLMHFDSZSRLOIN-DEOSSOPVSA-N 450.604 5.075 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 32116481 MFXLYWISXSJVHF-AWEZNQCLSA-N 481.346 6.393 0 40 JKAB O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc(Cl)cc1Cl 32116709 WGMIAIIZXORUTH-UHFFFAOYSA-N 499.011 5.351 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccco1 32616872 CJGGBONXMJPPMC-FQEVSTJZSA-N 490.357 5.638 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)NCc2ccccc2F)c1 32984569 VNLKBJFZXDQSMV-UHFFFAOYSA-N 494.613 5.618 0 40 JKAB COc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4Cl)sc3c2)c1 33019027 SFOFJRREKCNQRJ-UHFFFAOYSA-N 499.017 6.333 0 40 JKAB COc1cc(OC)cc(-c2noc(CSc3ccc(-c4cccc(Br)c4)nn3)n2)c1 33262452 IWYLVHFTPRCARH-UHFFFAOYSA-N 485.363 5.266 0 40 JKAB CCCCCCOc1ccc(Br)cc1/C=C1\C(=O)N(c2ccc(O)cc2)C(=O)N=C1O 33763899 WQROKFUIBGSGMX-RGEXLXHISA-N 487.350 5.621 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(C)cc1 33782886 ZYEJITRNCBUOCT-UHFFFAOYSA-N 468.391 6.604 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@H](C)c3ccccc3)nnc2-c2ccccc2O)c(C)c1 34240705 KTGNTWLMBJEIIG-LJQANCHMSA-N 458.587 5.226 0 40 JKAB CC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4c(Cl)cccc4Cl)o3)SC2=S)cc1 35041527 WMIUQAHPUVMBBI-ODLFYWEKSA-N 474.390 6.862 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)c1 39556244 LMGSGQGYKBBJCJ-ZVHZXABRSA-N 498.970 5.183 0 40 JKAB CCCc1ccc([C@H](N[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cccs2)cc1 39992570 ATIKYBJPOGMRCZ-SIBVEZHUSA-N 488.657 5.205 0 40 JKAB Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nnc2c(-c3cccc(Cl)c3)c(C(C)C)nn12 40385032 CNQWYZXFRUKARC-UHFFFAOYSA-N 473.886 6.148 0 40 JKAB CC(C)NC(=O)CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1ccc(OC(F)F)cc1 44088260 PMCMHIFWLGEMJE-UHFFFAOYSA-N 486.371 6.064 0 40 JKAB COC(=O)COc1cc(-c2ccc(OC)cc2)nc2ccc(NC(=O)c3cccc(C)c3)cc12 44167122 CMZIQMHPQIFANI-UHFFFAOYSA-N 456.498 5.023 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(CN4CCCCC4)cc3)cc2C)cc1 44874613 FCYDCRDBNGHXBM-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(C)c(Cl)c5)n4ccn3n2)cc1 45971319 XKCWGORPMWKFPA-UHFFFAOYSA-N 462.966 5.045 0 40 JKAB Cc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCN(c3ccccc3)CC2)cc1 54073004 LBCPBYGOHLJIDS-MHZLTWQESA-N 485.653 6.430 0 40 JKAB COc1cc(NCc2cc3cc(C)ccc3[nH]c2=O)ccc1NC(=O)c1cc2ccccc2o1 57709782 GSBPXMCYJOQKSQ-UHFFFAOYSA-N 453.498 5.456 0 40 JKAB CCN(CC)c1nc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)n(C(C)C)c(=O)c2s1 65319442 CLPQXPBCDHXCMX-UHFFFAOYSA-N 499.584 5.030 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccsc2c1=O 67689894 YCMROIQXWFHTEK-UHFFFAOYSA-N 489.972 5.907 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cccnc2N2CCCCC2)cc1 85875264 RRYMXPRROAMQOB-FQEVSTJZSA-N 498.535 5.001 0 40 JKAB biogenic CC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cs1 96935624 HLALCWIBKHYABK-RGVLZGJSSA-N 451.935 5.442 0 40 JKAB CC[C@@H](C)C(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc(Cl)c2)c2ccccc2)C[C@H]1C 101482248 IAGHJXPZZKYIBB-KYTVRQNUSA-N 461.005 6.899 0 40 JKAB CC(C)[C@@]12CO[C@]3(O1)[C@@H](O)[C@@]1(C)[C@@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@]46CC[C@]1(C)[C@H]3[C@@H](C)C2 140484165 SUGCQRXFUUJLDY-QVFVLPOXSA-N 472.710 5.545 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 222539570 NBJAJNBNNOHVHZ-OAQYLSRUSA-N 495.845 5.122 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222881016 FETLDLMMOPRABQ-VWLOTQADSA-N 452.639 5.257 0 40 JKAB CCCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223054580 SMGLVWRRNCYZRL-VWLOTQADSA-N 483.439 6.050 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 223234723 IFPLUFLMJOEKJC-QGZVFWFLSA-N 451.007 5.046 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 223284093 SENLONXMDMAXOT-MHZLTWQESA-N 493.047 5.303 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 223391285 SYINUXXTHSNUQR-SANMLTNESA-N 463.021 5.357 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c1 223394748 MSBSPKSYOAJJCX-ZEQRLZLVSA-N 478.543 6.064 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1C 223399972 NWMKHLZTCVNBNV-KMRXNPHXSA-N 458.627 5.877 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccccn1 223552420 VQETXHMRBDZVCL-PKTZIBPZSA-N 491.414 5.672 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 223593131 SKVVKJJHSXKEPN-FNZWTVRRSA-N 497.010 5.413 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 223769852 BCRXOEHXOWDJHB-ZEQRLZLVSA-N 494.542 6.077 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223780914 KBFLVTGLQIFFJO-KAYWLYCHSA-N 468.626 5.983 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OCC)cc3)o2)cc1 223833359 KSXXNNQYMTZOBJ-RRPNLBNLSA-N 485.609 6.316 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 223942553 HCGYZDMJUHDHII-FQEVSTJZSA-N 469.384 5.235 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 224013154 XOZDQPOCUHADCT-AWEZNQCLSA-N 485.814 5.805 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 224114363 PCOJCFLKHFPBAZ-RUZDIDTESA-N 452.664 5.403 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Br)c2)c1 224243868 VFLVTSHVIJQHJU-DNQXCXABSA-N 489.442 6.120 0 40 JKAB Cc1cccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224257388 WDJBKQHSTWWYOA-AREMUKBSSA-N 495.038 5.885 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1C 224279453 MBINRCDVHAOSJH-URLMMPGGSA-N 474.633 6.819 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 224380104 XRCRNKFLTYYINX-LJQANCHMSA-N 477.476 6.239 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)c(C)c1 224385083 KCNANJGWXDPREB-GOSISDBHSA-N 465.421 5.179 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc4c5c(cccc35)CC4)c2)cc1 224401842 YDEAAMAKOXPHTP-UHFFFAOYSA-N 476.985 5.953 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224413152 OWTJRSSYWAAZFR-HHHXNRCGSA-N 474.620 5.540 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224418087 KYGJGCBBENHVCD-MUUNZHRXSA-N 488.647 5.876 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224419183 VBCLFDLYCZOWGH-ZEQRLZLVSA-N 473.529 5.444 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 224466996 SNZRFDUMUROYFE-HXUWFJFHSA-N 471.812 5.278 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 224473973 LSDKMWBRZIVKLF-XMMPIXPASA-N 471.428 6.023 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccc(Cl)c(C)c1 224542997 BGBINKULOWWZPP-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1cccc(OC)c1 224588878 QCGKGQLAWAYPCI-UHFFFAOYSA-N 479.882 6.597 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224616905 ZKTWMTORTQFTEK-AREMUKBSSA-N 450.667 5.805 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1COCC(C)C 224742608 CVKFCNGUFVVBJR-UHFFFAOYSA-N 465.977 6.395 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(OC)c(CN(C)S(=O)(=O)c2ccc(C)cc2)c1 224785040 RGFZWTGOTRFOFB-UHFFFAOYSA-N 480.630 5.201 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224788628 LCUJFONCQBBIHZ-GDLZYMKVSA-N 470.657 5.655 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224794596 DQZBMLVNSWNLSH-SANMLTNESA-N 479.020 5.192 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)c1 224815712 FHOGGPBPZUIUIK-UIOOFZCWSA-N 486.597 5.075 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 224837140 VUWLPHDWLLKVKT-KRWDZBQOSA-N 495.845 5.042 0 40 JKAB Cc1cccc(C(C)C)c1N(Cc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1)S(C)(=O)=O 224859130 RTWDOECMIIMQQI-UHFFFAOYSA-N 472.695 6.029 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)o2)c1 224904183 WPSMWIKMFUHTNB-UHFFFAOYSA-N 496.950 7.715 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224967181 CGCXVAJNEQEIER-INIZCTEOSA-N 485.839 5.749 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225170455 ATVIXZIJSOGHEF-CABCVRRESA-N 455.813 5.521 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225187831 JXDKUEIWDLMPNM-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1 225229521 DQQYUFQUCVHIOH-IZZNHLLZSA-N 489.645 5.150 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225248844 SWGFKMWSNNGUGU-LJAQVGFWSA-N 468.641 5.627 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 225282935 NURULPMUZOGCLC-IAGOWNOFSA-N 451.394 5.013 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 225301103 KAENLTCAJJTXCX-RUZDIDTESA-N 489.487 6.409 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)c1 225643602 GXEKNDSYMOYJQS-FTJBHMTQSA-N 473.646 5.145 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 225684069 KKZCSAQDYAUBTJ-VFNWGFHPSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 225747350 LCGQFWPIZMTPLY-MGPUTAFESA-N 469.384 5.233 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2nc(-c3cccc4ccccc34)no2)CC1 225829613 DMFUHCZVGCZAAB-UHFFFAOYSA-N 460.965 5.133 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2cc(-c3ccc(F)cc3)no2)o1 257306038 SSQCZLXLSRDNRA-JOCHJYFZSA-N 461.493 5.436 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(C(C)(C)C)ccc2OCC(=O)O)C1 257326108 WVVZTFMKDQFSMI-PPJWLVRDSA-N 473.997 5.589 0 40 JKAB O=C1CS[C@H](c2cn(Cc3cccc(Cl)c3)c3ccccc23)N1c1ccc(Cl)cc1 408554499 FESVQYBPHRQIFN-XMMPIXPASA-N 453.394 6.775 0 40 JKAB COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1NC(=O)c1ccc(Cl)cc1Cl 408554556 BYVSOVPJGFSNJU-UHFFFAOYSA-N 479.385 5.075 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1NC(=O)c1ccc(Cl)cc1 408557572 NWUHJWZFHQEZSC-UHFFFAOYSA-N 472.994 5.915 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)ccc21 408592317 LBOHVENUSPKGLD-HXUWFJFHSA-N 475.614 5.162 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)c2)o1 408598902 CJGORNSTQYEIFI-UHFFFAOYSA-N 467.783 5.107 0 40 JKAB Cc1ccc(CN(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 408602846 BAULOOXNMJZGRW-UHFFFAOYSA-N 470.679 5.340 0 40 JKAB Cc1cc(-c2ccc(Br)cc2)n2nc(Cc3ccc(F)cc3)c(-c3ccccc3)c2n1 408636006 ONNADUFRDPWODB-UHFFFAOYSA-N 472.361 6.864 0 40 JKAB COc1cccc(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1 408670446 PZHOWVPRNBZEMN-UHFFFAOYSA-N 491.341 5.468 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 408673303 ZSCNMHXJDYNKIH-UHFFFAOYSA-N 477.266 5.221 0 40 JKAB Cc1ccc(C)c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408705155 YZJPZBJEUZAJQD-RUZDIDTESA-N 450.991 5.983 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4cccc5ccccc45)c(OC)c3)S2)cc1 408774313 ZCXBKESVYSLLEF-UNDLXJOSSA-N 496.632 6.589 0 40 JKAB COc1c(Br)cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc1Br 408804485 AJSZWGIBSSCANZ-UHFFFAOYSA-N 487.168 5.122 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1 408906865 JPMJCPCJNIODQM-NTEUORMPSA-N 461.370 5.755 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O 409013033 SIPUSINNSDYOFT-SGEFVQMOSA-N 454.350 6.546 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccc(Cl)cc2)cc1 409083467 AQJXRDSFUMDDDQ-QZTJIDSGSA-N 455.027 5.778 0 40 JKAB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409090672 NCMBQYARJKCWJY-NDENLUEZSA-N 474.985 5.457 0 40 JKAB CCN1C(=O)S/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C1=O 409098828 QNYOSKOVZOGTAU-FYJGNVAPSA-N 468.372 6.238 0 40 JKAB CCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n(-c3ccc(C)cc3)c(=O)c2c1C 409109690 JJIMJRREQFQRBB-CALCHBBNSA-N 469.676 5.508 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)c2ccccc21 409113653 FFKIKRASMZAJMH-BKUYFWCQSA-N 451.925 6.364 0 40 JKAB CCCc1sc2nc(SCc3cccc(Cl)c3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409119107 VUIBFYDIJTZXRS-UHFFFAOYSA-N 469.075 7.216 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(Cl)c3C)n(-c3ccccc3)c(=O)c2c1C 409122525 ZEQNSTLMVRVCRQ-UHFFFAOYSA-N 498.073 6.401 0 40 JKAB COc1ccc(C(=O)/N=c2\sc(C)c(-c3ccc(Br)cc3)n2C)cc1Br 409193192 DZUGSYKNACFUOP-QOCHGBHMSA-N 496.224 5.337 0 40 JKAB O=C1N/C(=C\c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1 409196924 SKIYGEYFJQQHEH-QRVIBDJDSA-N 476.363 6.089 0 40 JKAB CC(C)Oc1ccccc1/C=C1\SC(=O)N(CC(=O)c2ccc(Br)cc2)C1=O 409344228 IBZULPGCDIHYRH-ODLFYWEKSA-N 460.349 5.156 0 40 JKAB CC(C)C[C@@H]1CN2CCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@H]2CC1=O 514264988 RKPMDZYYKQCAOQ-IXCJQBJRSA-N 469.625 6.379 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccccc3)CC2)C(=O)N1 643579689 HPBOYGAIDNNQEH-VWLOTQADSA-N 462.634 5.245 0 40 JKAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc2cc(F)ccc2[nH]1 2037845671 GBTYNKVAACMLLU-DYXRGMLLSA-N 473.592 5.312 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3ccc(C(F)(F)F)cc3)CCCC[C@H]12 2037980645 CMMCLSAISVDOFU-JWQCQUIFSA-N 490.566 5.390 0 40 JKAB Brc1ccc2ccc(OCOc3ccc4ccc(Br)cc4c3)cc2c1 2362803781 KHOYHRWEQHDUPP-UHFFFAOYSA-N 458.149 6.933 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(CSCc2ccc(Cl)c(Cl)c2)n1C 687664 GIESBOMIHZQIMX-UHFFFAOYSA-N 481.474 5.903 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 720971 PBTHVXCLKXRCQM-UHFFFAOYSA-N 476.380 5.785 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 866529 CKGQZXSHRSHUNI-UKRRQHHQSA-N 476.402 5.756 0 40 JKAB CCOc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccccc1 1331983 YZSNGTNGRTWRLR-RUZDIDTESA-N 470.504 5.041 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 1336150 CRUURGJSOJOHGF-XMMPIXPASA-N 451.567 5.048 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc2c3c(C)c(C)sc3nc(C(C)C)n12 1336241 UKEIBBYERORPPR-UHFFFAOYSA-N 455.609 5.209 0 40 JKAB O=S(=O)(c1ccc(F)cc1F)n1ccc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1 1383649 BJIPLLKMSFACMD-UHFFFAOYSA-N 478.879 5.437 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2cccc(Cl)c2Cl)N2CCOCC2)c1C 1448789 MPUKWWVVSLPEAS-FQEVSTJZSA-N 465.402 5.939 0 40 JKAB CC(C)[C@@H]1c2ccc(F)cc2CC[C@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1 1494244 VHHVPDKNKPNKHY-PQHLKRTFSA-N 491.651 6.035 0 40 JKAB Cc1nc2c(cc(Oc3nnc(-c4ccc(C)c(C)c4)c4ccccc34)c3ccsc32)s1 1895539 SCXVNIXWTBQYDV-UHFFFAOYSA-N 453.592 7.839 0 40 JKAB CCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)c3ccc(Cl)c(Cl)c3)nc2s1 2070755 NXKCMLUYEKJZMZ-UHFFFAOYSA-N 475.422 6.291 0 40 JKAB Cc1cc(OC(=O)CCCNC(=O)OC(C)(C)C)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 2095736 ZQMTYAMOHDCXDG-UHFFFAOYSA-N 465.546 5.211 0 40 JKAB biogenic CC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N(c4ccccc4)c4ccccc4)c(N)c3cc2C1 2152697 HSRPRMCXTZQPMO-LJQANCHMSA-N 455.627 7.008 0 40 JKAB Cc1cccc(-n2c(SCc3ccc4ccccc4c3)nc3sc4c(c3c2=O)CC(C)(C)OC4)c1 2236287 XORLAPOWONRNIP-UHFFFAOYSA-N 498.673 7.052 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@H]3c2cccs2)cc1 2246325 PGPSAVDOVADQRN-YADHBBJMSA-N 460.584 5.630 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccnc4Cl)c(Cl)c3N2)cc1 2252327 LBWJAXYAODMWRX-ZIAGYGMSSA-N 486.281 5.506 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)N2NC(SC)=NC2=N3)cc1OC 2254271 PTEBJKMSPPBSLB-UIOOFZCWSA-N 498.608 5.507 0 40 JKAB CC[C@@H](COC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)CS[C@@H]1c1ccc(Cl)cc1 2346591 USTOZFJXWCDEDG-HNAYVOBHSA-N 473.809 6.248 0 40 JKAB CCCCc1ccc(-n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1 2400327 WZHRWMNBMNVAQV-UHFFFAOYSA-N 459.594 5.043 0 40 JKAB COc1ccccc1-c1cnc(N)nc1-c1ccc(OCc2ccc(Br)cc2)cc1O 2437612 HMELGCLILYPAIJ-UHFFFAOYSA-N 478.346 5.449 0 40 JKAB biogenic COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCc2ccc(C(C)(C)C)cc2)cc1 2447688 UHALFABRDKLUKH-UHFFFAOYSA-N 473.642 6.753 0 40 JKAB CC(=O)c1cc2c(cc1NC(=O)c1oc3ccccc3c1CSCc1ccccc1)OCO2 2652095 SXQLZCFFJZTXFQ-UHFFFAOYSA-N 459.523 6.050 0 40 JKAB O=C(COC(=O)c1ccccc1Oc1ccccc1)Nc1cc(Cl)c(Cl)cc1Cl 3239078 SNGAVSLAAFEYAM-UHFFFAOYSA-N 450.705 6.235 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccc(Br)s1 3241537 MBQQETJRSXGCGP-UHFFFAOYSA-N 475.458 6.980 0 40 JKAB CN(C(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C1CCCCC1 3301937 YOJJMZRQNVYFFX-UHFFFAOYSA-N 459.681 5.335 0 40 JKAB C[C@@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)N1CCCc2ccccc21 3329009 DYIXIHLCHHCPIE-LJQANCHMSA-N 485.971 5.717 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C(C)C)cccc2C(C)C)Cc2ccco2)cc1 3424095 VJZGDNWCINMXOX-UHFFFAOYSA-N 484.618 5.365 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1OCC 3643748 XJGZCGRWYJXRHS-QFIPXVFZSA-N 491.569 5.280 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4cccc(C)c4)ncnc32)cc1 3660258 PWMZQFGBJOFPLZ-UHFFFAOYSA-N 451.595 7.087 0 40 JKAB O=C(c1ccc2ccccc2c1)c1noc(-c2ccc3ccccc3c2)c1S(=O)(=O)c1ccccc1 3849311 JIQCZSYGUCSIDV-UHFFFAOYSA-N 489.552 6.712 0 40 JKAB biogenic O=S(=O)(Nc1ccc(Oc2ccc(Br)cc2)cc1)c1ccc(Cl)c(Cl)c1 3991887 VOIAONVFDKTKQG-UHFFFAOYSA-N 473.175 6.349 0 40 JKAB COc1ccccc1C(=O)N(CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1OC 4258180 JHRYYXKOSARHHJ-UHFFFAOYSA-N 494.547 5.190 0 40 JKAB COc1ccc(-n2c(CNc3ccccc3Cl)nnc2SCC(=O)c2ccccc2Cl)cc1 6157306 SFECMUCPGZABPQ-UHFFFAOYSA-N 499.423 6.170 0 40 JKAB CCCOc1ccc(C(=O)[C@H](CC[C@H](CN(C)C)C(=O)c2ccc(OCCC)cc2)CN(C)C)cc1 6500707 LWQLTAXHAYVLRG-CLJLJLNGSA-N 496.692 5.466 0 40 JKAB CCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(OC)cc1)c1ccccc12 8439265 FWSBAFUUAHRRLZ-UHFFFAOYSA-N 481.570 6.051 0 40 JKAB C[C@H](Nc1nc(Nc2ccc(F)cc2)nc(SCC(=O)Nc2ccc(F)cc2)n1)c1ccccc1 8445146 RTWDUUYFMIXIDK-INIZCTEOSA-N 492.555 5.797 0 40 JKAB O=C1[C@H](Oc2ccccc2)[C@@]2(c3ccccc3)C[C@@H](c3ccccc3Cl)Sc3ccccc3N12 8452069 HYERAESFAQBMMJ-YCVJPRETSA-N 484.020 7.267 0 40 JKAB COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3cccs3)cc2s1 8673732 XHPANPSWPBPVDJ-UHFFFAOYSA-N 456.614 6.098 0 40 JKAB aggregator O=C(O)c1cc(-c2ccc(-c3ccccc3C(F)(F)F)o2)nc2ccc(Br)cc12 8717645 UVDAMDSTJJTONQ-UHFFFAOYSA-N 462.221 6.641 0 40 JKAB COC(=O)C1=C(CSc2cc(Cl)ccc2Cl)NC(=O)N[C@@H]1c1ccc(C)cc1C 8815957 NYSDXGOCQHWONG-LJQANCHMSA-N 451.375 5.184 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1ccsc1)c1ccc(F)cc1 8829182 LCDTZVWYGFPOLV-VWLOTQADSA-N 468.569 5.792 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3c(Cl)c(C)c(Cl)c(C)c3Cl)n2)cc1 8832070 JINGEFZXWGYQQT-UHFFFAOYSA-N 471.793 6.413 0 40 JKAB O=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1ccc(OCc2ccccc2)cc1 8832920 OEBGWCSPMJACHI-UHFFFAOYSA-N 477.330 5.433 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc(OC(=O)C3CCCCC3)cc2C)cc1 8870314 NPSPVCMVEPFQNC-UHFFFAOYSA-N 497.657 6.091 0 40 JKAB CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC[C@@H]2C)sc2c1CC[C@@H](C(C)(C)C)C2 8918645 OMJDTVYJYGLVRT-PZJWPPBQSA-N 495.733 6.527 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 9086454 KESJEVYIAFCTRF-YCAMKHIRSA-N 489.358 5.266 0 40 JKAB Cc1ccc(-c2nc3c(c(SCc4cccc(C)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116373 CTIWYFYFRJRLDJ-UHFFFAOYSA-N 455.583 5.945 0 40 JKAB C[C@@H]1C[C@@H](N(C(=O)Nc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 9186441 NDVVEFWJJDJTEP-CJFMBICVSA-N 451.526 6.498 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1 9190242 SGTYRGKDJDFSDI-UHFFFAOYSA-N 478.021 5.852 0 40 JKAB CC(C)N(C(=O)CSc1nc2ccccc2c(=O)n1C)c1ccc(Nc2ccccc2)cc1 9220383 NYENPISECYIQJK-UHFFFAOYSA-N 458.587 5.211 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccccc4)c3)C2=O)cc1 9234676 DYLCBMWARVJRBW-PXLXIMEGSA-N 460.511 5.163 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nnc2-c2ccc(OC)cc2)cc1 9309343 MJMQRWPFIJUMRW-UHFFFAOYSA-N 488.613 5.635 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc(C)cc5)nc4c32)cc1 9359405 ISMHHIFEPISWKV-VWLOTQADSA-N 470.532 6.547 0 40 JKAB Cc1nc2cc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)ccc2n1-c1ccccc1 9369229 AQJYWMNVMUWBPN-UHFFFAOYSA-N 454.533 6.801 0 40 JKAB Cc1cc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)c(C)n1CC(F)(F)F 9414898 WFZILHRIAZOPOG-UHFFFAOYSA-N 498.958 5.801 0 40 JKAB CCCn1c(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)nnc1-c1ccc(Cl)cc1 9464316 VQZLUDGUHJGECH-OAHLLOKOSA-N 486.066 5.930 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 9467152 VXRCNDQZEAJIRR-QFIPXVFZSA-N 473.939 5.563 0 40 JKAB CC(C)N(Cc1nnc(-c2ccccc2Br)o1)C(=O)c1cc(Cl)nc2ccccc12 9467218 VEVDHIYFEWRWOB-UHFFFAOYSA-N 485.769 5.752 0 40 JKAB CCCCOc1ccccc1C1C(C(=O)OCC)=CN(Cc2ccc(OC)cc2)C=C1C(=O)OCC 9498101 VMGQFYSKWKHWMS-UHFFFAOYSA-N 493.600 5.368 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(Cl)ccc2Cl)ccc1C 9506913 XEODLAPEWAGSMJ-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB COc1ccccc1-n1c(SCc2cc(=O)oc3cc(C)ccc23)nc2ccccc2c1=O 9632578 OUZMTOIWTNVHML-UHFFFAOYSA-N 456.523 5.101 0 40 JKAB COc1cc2c(cc1NC(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C)oc1ccccc12 9666006 YFJIKTSVYXLCJN-UHFFFAOYSA-N 466.515 5.027 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCCc4ccccc43)ccc2Cl)c1 10112444 QZZHPYUVPQGEHP-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB COc1ccc(NC(=O)C(=O)c2c(-c3ccc(OC)c(Cl)c3)cc3ccccn23)c(OC)c1 10119229 ATWWQGWIAJLKQY-UHFFFAOYSA-N 464.905 5.107 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3c(C)cccc3C(C)C)cc2)S(C)(=O)=O)c1 10334650 IHQAHCRJBCKEEI-UHFFFAOYSA-N 450.604 5.645 0 40 JKAB O=C(CCc1ncc(-c2ccccc2Cl)o1)Nc1cccc(I)c1 11247612 GXCZQVGPWLANKY-UHFFFAOYSA-N 452.679 5.171 0 40 JKAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(CC(C)C)CC(C)C)CC2=O)c1 12062123 KVIQJDDVMIYFQE-QFIPXVFZSA-N 460.622 5.006 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NCCCc3ccccc3)n2CCc2ccccc2)cc1 12648621 YFQDZAGGRSULHQ-UHFFFAOYSA-N 486.641 5.038 0 40 JKAB Cc1ccc2sc(N(Cc3ccccc3)C(=O)CSc3nnc(C4CC4)n3C)nc2c1C 12748633 XIVCQLIBZQCYOI-UHFFFAOYSA-N 463.632 5.245 0 40 JKAB Cc1ccc(C(=O)CN2C(=O)CN=C(c3ccccc3Cl)c3c2sc2c3CCCC2)cc1 12833982 AIIUYKDHXLUEEH-UHFFFAOYSA-N 463.002 5.656 0 40 JKAB CC[C@H](c1nnc(S[C@H](C)c2nnc(-c3cccs3)o2)n1Cc1ccccc1)N(C)C 12880105 SSOMWNQYINETOK-NVXWUHKLSA-N 454.625 5.304 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cc4ccccc4nc3Cl)o2)c1 13028513 KLXLJHIWXXICMZ-UHFFFAOYSA-N 489.022 5.261 0 40 JKAB C[C@H]1CN(c2nc(Cc3ccc(Cl)cc3)nc3scc(-c4ccc(F)cc4)c23)C[C@H](C)O1 13068386 GFUWIPBSJDYZHD-HOTGVXAUSA-N 467.997 6.355 0 40 JKAB Cc1cc(C(=O)OCC(=O)c2cc(C)n(C(c3ccccc3)c3ccccc3)c2C)c2ccccc2n1 13069724 WWEGQJJUEPWNKY-UHFFFAOYSA-N 488.587 6.639 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O[C@@H](C)C(=O)Nc1ncc(Cl)cc1Cl 13133703 WFSBLWUWKSZAAP-LIRRHRJNSA-N 494.419 5.011 0 40 JKAB Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(Cl)cc3Cl)cc2C1=O 13141921 BYSGGMHPXDJLLU-CQSZACIVSA-N 497.334 5.286 0 40 JKAB COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)Nc1ccc(Cl)cc1 13147950 RHTGCZKPXIHMPV-UHFFFAOYSA-N 492.746 6.330 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2cccs2)CCC3)c1C 13150009 NTICZQPTDSJHKX-CAPFRKAQSA-N 482.605 6.586 0 40 JKAB CC(=O)O[C@H]1CC[C@](C)([C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@@H](C)CCCC(C)C)[C@@H]2C(=O)C(=O)O)C(=O)C1 13409046 FTPHYMQNLZPNKG-WCAGKXQDSA-N 490.681 5.852 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccccc1 13497886 BAPLACBDXVHZDM-SANMLTNESA-N 462.615 5.523 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccc(OC)c2)cc1 13497976 JUUOHLVAIGJGRA-MHZLTWQESA-N 492.641 5.531 0 40 JKAB Cc1ccc2cc(CN(C3CCCC3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 13498585 XAFVAKAOXJRNRM-HHHXNRCGSA-N 484.648 5.208 0 40 JKAB Cc1cccc2cc(CN(Cc3cccs3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 13500475 FIPACTGCHFCOFR-SANMLTNESA-N 498.656 5.332 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500947 ZEMBWSXBPZUJRX-DEOSSOPVSA-N 490.677 5.933 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)Nc4cccc(Cl)c4C)ccc32)cc1 13583695 DQJMYSMHVGSRLR-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB O=C(NCCC1=CCCCC1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 13583805 IDYFHFZJZPQDHQ-UHFFFAOYSA-N 459.011 5.102 0 40 JKAB Cc1cc(C)c2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3ccc(C(C)(C)C)cc3)c2c1 13624454 SVEDOUYJRMAMJW-UHFFFAOYSA-N 465.549 7.373 0 40 JKAB biogenic CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 13682637 AMDSPVBAHRMLRE-UHFFFAOYSA-N 483.461 5.517 0 40 JKAB CC[C@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716072 HDEMTKWLPBXYJX-AREMUKBSSA-N 464.631 5.077 0 40 JKAB CCC[C@@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 14135547 MIDQCGLKQVMEQY-CQSZACIVSA-N 477.841 5.143 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc(Cl)cc4)ccc3O)nc2c1 14270276 WLQIIDODQCBCRI-UHFFFAOYSA-N 451.935 5.597 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)c(C)cc1I 14275954 CMKSAXPSKBLSRZ-UHFFFAOYSA-N 482.387 5.070 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Oc2ccccc2)cc1 14410946 KDLNTDCSLDFJMX-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB CN(CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)S(=O)(=O)c1ccc(F)cc1 15321503 VJJNXRJMEUHWLZ-JOCHJYFZSA-N 467.484 5.675 0 40 JKAB Cc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C 15911134 LHGGSSPULAQEKJ-UHFFFAOYSA-N 460.603 6.089 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CCN(CC)C4)N2)ccc1OC(=O)c1cccs1 15947166 BWHKWWNPGCSAEM-NRFANRHFSA-N 483.615 5.234 0 40 JKAB Cc1ccc(Nc2ccc(-c3c4cc(C)ccc4nc4c3c(C)nn4-c3ccccc3)cc2)cc1 16293533 CABCESJUCAIXKO-UHFFFAOYSA-N 454.577 7.910 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 16576359 UBEFUEIXHPFUAS-SFHVURJKSA-N 462.018 6.180 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1 16846920 DGMZNSWVANKIPI-UHFFFAOYSA-N 495.504 5.318 0 40 JKAB Cc1cc(C)c(C2=NON3N(C(=O)c4ccc(C(=O)c5ccccc5)cc4)c4ccccc4N23)c(C)c1 16993947 ZPWHHDLGFMQKOL-UHFFFAOYSA-N 488.547 5.749 0 40 JKAB Cc1ccc(C)c(NC(=S)N(CCc2c(C)[nH]c3ccc(Cl)cc23)Cc2ccco2)c1 17026428 PHEMYLZLORFDDH-UHFFFAOYSA-N 452.023 6.781 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Br)cc1)c1ccc(F)cc1 17209138 XJHHVLYJUQGKQY-UHFFFAOYSA-N 473.327 5.076 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CN(C)[C@@H](C)c4ccc(-n5cncn5)cc4)[nH]c(=O)c23)cc1 17306179 NXTPPTRQKHZAJU-KRWDZBQOSA-N 470.602 5.042 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 19868514 OSNLGSFHEGVTTC-UHFFFAOYSA-N 484.618 5.157 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2cc(C)cc(C)c2)cc1 19947566 AIBDHSWIBQDJNV-UHFFFAOYSA-N 458.583 5.599 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc3ccc(C)cc3c2N2CCN(c3ccc(F)cc3)CC2)cc1 20382096 JXSHRRFKOHIBAZ-UHFFFAOYSA-N 475.589 5.150 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1 20449726 WRUMASLETNFSKS-SFHVURJKSA-N 466.578 5.561 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 20461084 BXMLZQDNEIWJED-XMMPIXPASA-N 487.021 5.667 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 20489405 IFHLKYDVYNZWAW-SANMLTNESA-N 480.630 5.103 0 40 JKAB Cc1ccc([C@@H]2CC(=O)c3cn4nc(SCc5cccc6ccccc56)nc4nc3C2)cc1 20632407 KBAAJJTWMOOQQQ-NRFANRHFSA-N 450.567 5.791 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1 22274593 LLJUBBDEWPQKFX-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1 22409595 AXMQJCIWPVWFFT-UHFFFAOYSA-N 479.005 5.907 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](CC(C)C)c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 22428243 HJRPBIWWNAEOHK-SANMLTNESA-N 494.657 5.357 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22429986 TWUMCWLWSORPTG-NRFANRHFSA-N 491.440 5.765 0 40 JKAB Cc1nc(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)sc1-c1nccn1C(F)F 22472663 CEVBUDIECPUJSQ-UHFFFAOYSA-N 473.505 5.075 0 40 JKAB O=C(OCc1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc(OCc2ccccc2)c1 22535043 QLSBCEMXUTXRAE-UHFFFAOYSA-N 453.321 7.189 0 40 JKAB COc1cc(CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(N)=O 22749515 DCLYQHCDAKNCKL-FMIVXFBMSA-N 491.415 5.241 0 40 JKAB C[C@@H]1C[C@@H](C)CN([C@@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C1 22852530 AZUBLUCUVBKMRJ-VFVRVIDISA-N 477.417 6.131 0 40 JKAB O=c1[nH]c(CN(Cc2ccccc2)Cc2csc(-c3ccc(F)cc3)n2)nc2ccccc12 23995666 CEJOFWQARLPERM-UHFFFAOYSA-N 456.546 5.388 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1C(=O)N1CCCCCC1 26120015 CLLVDJGGDSPYIT-UHFFFAOYSA-N 453.029 5.187 0 40 JKAB CC(=O)c1ccc(-c2coc(-c3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC(C)(C)C)cc3)c2)cc1 27515767 XDEHZBPYEZKSSO-RUZDIDTESA-N 472.541 5.786 0 40 JKAB COc1ccc([C@H](CNC(=O)COc2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1 27746233 DSTDJHMXRMUHEQ-QFIPXVFZSA-N 479.374 5.266 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cn3cnc(-c4nc(-c5ccc(F)cc5)no4)c3)cc2)cc1 32974739 VVUPWFWFJZUZPL-UHFFFAOYSA-N 469.476 5.048 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 33692643 YNCVGBOZWKZMII-LLVKDONJSA-N 455.798 5.559 0 40 JKAB COc1cc(/C=C2/SC(=S)N=C2O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 34828723 GDWJBLZVPDECHM-LZYBPNLTSA-N 468.478 5.061 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc3c(c2)OCCO3)N2C[C@@H](C)C[C@@H](C)C2)c1C 36405661 XRXVBSQYFGNTKU-LEHBWIKQSA-N 480.630 6.049 0 40 JKAB COc1cc(-c2nnc(SCc3ccc(OC(F)(F)C(F)F)cc3)o2)cc(OC)c1OC 36559254 GWBPJKBGOPROTQ-UHFFFAOYSA-N 474.432 5.291 0 40 JKAB Cc1nc(NC(=O)c2cccc(C(F)(F)F)c2)sc1-c1csc(NC[C@H]2CCCO2)n1 40556494 KBSXTLANOMDXOP-CQSZACIVSA-N 468.526 5.437 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2)CC1 40717938 YOPLCDDWURNZED-UHFFFAOYSA-N 494.433 5.549 0 40 JKAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 57487938 QYQGRVVLZKEMGE-UHFFFAOYSA-N 470.019 5.241 0 40 JKAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)[C@@H](C)Oc3cc(C)ccc3C(C)C)n2)cc1 59299844 ULZPGQCNRRAKMI-ZWKOTPCHSA-N 465.619 5.845 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(C)c1C 67217209 WLUBMWKWXVOIFF-UHFFFAOYSA-N 463.628 5.666 0 40 JKAB CC(C)(C)OC(=O)NC1CCN(Cc2nc(-c3ccc(NC(=O)C(C)(C)C)cc3)cs2)CC1 72273304 MHAQLQSLZULJSZ-UHFFFAOYSA-N 472.655 5.284 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)c1 72333407 JLGUXAGDEKTKFU-UHFFFAOYSA-N 462.600 5.179 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 89878772 IUTZPWPFTIJSEN-QNTXFRJFSA-N 452.510 6.228 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 100521614 ZFKLYIBAZVXTHY-PDPQZYGGSA-N 491.587 5.801 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@H]4c4ccccc4)[C@H]3C2=O)cc1 102654498 SXVRRKDIJHLEMV-XVYWXRPESA-N 492.619 5.993 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cccc(Cl)c3)[C@H]2C1=O 102735044 DARZNMVGTHKPQI-YPAWHYETSA-N 453.325 5.353 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 105470946 VHKKXWMXMIKGHZ-UHFFFAOYSA-N 473.019 5.528 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1 108879117 PPPMMRLXRFQCQC-MUGJNUQGSA-N 466.676 6.351 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 215702777 NHGVBWOEEOWNDY-HMAPJEAMSA-N 465.431 5.476 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](CC(C)C)c2ccccc2)ccc1C 216410888 LRFRNVJQWLYBOE-DEOSSOPVSA-N 450.604 5.621 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222571571 XIWNEHMHCPFBQM-LJAQVGFWSA-N 470.657 5.648 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222581396 LRFUWJZFZDXBAN-MUUNZHRXSA-N 491.075 5.993 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1 222637161 CWNHWKRCVCCBPL-ZDUSSCGKSA-N 459.826 5.292 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 222935832 AKUVACBTYSLACG-NDEPHWFRSA-N 456.630 5.583 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223046845 GYBJURUAVXSLOK-HHHXNRCGSA-N 476.642 5.413 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 223227215 SICQYZBXLFYMJF-AREMUKBSSA-N 495.088 5.658 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1 223244163 KJJWOJWXQQKIOU-SJORKVTESA-N 495.458 5.153 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 223347865 HAGXFPHIRMRVOP-QHCPKHFHSA-N 467.009 5.594 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1C(C)C 223364820 FZQMKDUHTHSELL-IBGZPJMESA-N 495.085 5.512 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 223400935 CNXLLJAPRQKMSJ-NRFANRHFSA-N 465.034 5.434 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl 223426248 RWKOJKDXMPGOJV-KDYSTLNUSA-N 495.038 5.885 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccncc1 223513680 ZCIRBOYLJBYGFT-DHIUTWEWSA-N 481.408 6.216 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 223778061 GULOVNWKMDEABQ-DQEYMECFSA-N 485.565 5.534 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 223783283 GDURNTPXEVKNHE-QHCPKHFHSA-N 461.071 5.687 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c1 223889778 LAUHAGWSPMRFAW-IZZNHLLZSA-N 453.615 5.424 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223961586 AKHWKPRZDCMZRI-OAHLLOKOSA-N 487.880 6.073 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)cn2)C1 223998761 QPHCMCDHPFJHPI-BGYRXZFFSA-N 471.114 6.406 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 224216334 BHJJQZSOBVUWCC-BJKOFHAPSA-N 455.539 5.525 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 224216828 NLZJNMQXLFPQKZ-QGZVFWFLSA-N 491.440 5.629 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 224230732 SLCPAIPWFBIXPY-MHZLTWQESA-N 477.048 5.666 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)Cc1c(Cl)cccc1Cl 224240855 UOLPMFALIUHCKJ-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 224376167 LASAWESSDMAFCK-IZZNHLLZSA-N 456.590 6.312 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224417475 NSNPXBFPIRTMST-MHZLTWQESA-N 474.620 5.540 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(OCC)c(COc3ccc(-c4ccccc4)cc3)c2)cc1 224559513 QHOAQKQAUJPJAA-UHFFFAOYSA-N 479.620 7.926 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)ccc1F 224909275 FXKWFQAFSMSBBD-VSGBNLITSA-N 478.596 6.650 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1Cl 224948353 MXRZUDFMHWQLJP-MSOLQXFVSA-N 480.840 5.745 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224951105 AFFLHBHXBGNCFT-LJQANCHMSA-N 457.014 5.147 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224954338 IBNBSSKKJRAYJK-KRWDZBQOSA-N 477.432 5.411 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)N[C@@H](C)CC)c(Br)c1 225039126 XNNVFJDKKUQKDN-OALUTQOASA-N 489.454 5.031 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1)S(C)(=O)=O 225076862 UKEJOXMUZPOPPI-QFIPXVFZSA-N 464.631 5.021 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 225272748 SPYOQRZYTXMCBR-MJGOQNOKSA-N 479.448 5.629 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 225276976 KPYQGUZJKXLJLL-HZPDHXFCSA-N 469.840 5.911 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 225305068 CFTLWJRDSGNEAW-MSOLQXFVSA-N 481.489 5.949 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)cc(C)c1 225325014 LNPAVOGIVHNDCF-SANMLTNESA-N 450.623 5.111 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CCc3ccc(Cl)cc3Cl)c2)cc1 225374747 DVRFMJUHHVITMU-UHFFFAOYSA-N 454.397 7.093 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1 225581912 ZZWWJUROJPAUDW-SXOMAYOGSA-N 487.673 5.698 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 225599466 WOPSSFUGWQYVJN-WZONZLPQSA-N 492.019 5.176 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)c1 225638569 QCZCFFNEABERGG-SXOMAYOGSA-N 487.673 5.616 0 40 JKAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc(Br)c(Cl)c1 225686995 CCQGWYFWXOLNIN-INIZCTEOSA-N 455.805 5.700 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 225721396 SKOBOHAIMWZKDR-YCRPNKLZSA-N 469.384 5.233 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225759813 PGPAOIVFFQRKBI-MUUNZHRXSA-N 472.629 5.095 0 40 JKAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)Nc1ccccc1Sc1ccccc1 225833392 XUIPLMDLULANMZ-UHFFFAOYSA-N 477.589 7.126 0 40 JKAB O=C(CCc1nc(-c2ccc(I)cc2)no1)Nc1cc(Cl)cc(Cl)c1 225838621 XYIFQZGBKRJFMU-UHFFFAOYSA-N 488.112 5.219 0 40 JKAB C[C@@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225976395 ONKHJSXFVVLELV-HXUWFJFHSA-N 496.700 5.393 0 40 JKAB FC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225989025 QKUDTNLEHOLCAF-UHFFFAOYSA-N 498.018 5.938 0 40 JKAB CN(C)CC1=C(c2ccccc2)N(Nc2ccccc2)C[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 245380615 COEQIRLCQCRSGI-JSOSNVBQSA-N 487.647 6.585 0 40 JKAB CN(CC1CCCCC1)C1CCC2(CC1)CN(C(=O)c1cccs1)Cc1ccccc1O2 257324284 WNZCCVOVAUCFEL-UHFFFAOYSA-N 452.664 5.976 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)c1 408527505 DTBNTGWGAXEWFF-HMAPJEAMSA-N 494.657 6.279 0 40 JKAB O=C(Nc1cc2nc(O)[nH]c2cc1N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl 408531737 LJOQSSRJBLDHPV-UHFFFAOYSA-N 482.371 5.154 0 40 JKAB O=C(COc1ccc(CNc2ccccc2Cl)cc1Cl)Nc1ccc(Cl)c(Cl)c1 408555001 GQVCSAJFSXJRMT-UHFFFAOYSA-N 470.183 6.930 0 40 JKAB COc1ccc(NC(=O)COc2ccc(CNc3ccc(Cl)c(Cl)c3)cc2OC)cc1 408555625 HKNWXXLEWWFFFL-UHFFFAOYSA-N 461.345 5.640 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1Cl 408584210 NBEDVORAXPOPRX-UHFFFAOYSA-N 491.824 5.085 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1Cl 408592815 OTNUQMBTFTWWEA-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cccc(Cl)c3C)n2)cc1C 408694998 NQOMYOBEGJWDGJ-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(F)c3)nc2-c2ccc(Br)cc2)c1C 408696778 FDDKPRYQDVPPTA-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(C)c3C)nc2-c2ccc(Br)cc2)c(C)c1 408697594 IIEJVUBTZLWTEQ-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc(SCc4ccc(Br)cc4)sc3c1)[C@H]1C=C[C@H]2C1 408750948 UKZAVGGZZRKBKR-FEBSWUBLSA-N 497.439 5.663 0 40 JKAB O=C1OC(Cc2ccccc2)=N/C1=C/c1ccccc1OC(=O)c1ccc(Cl)cc1Cl 408838778 IHYCPXUCDPPSOI-DEDYPNTBSA-N 452.293 5.752 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 409027011 PRWSLULRNLYVGJ-UHFFFAOYSA-N 467.418 5.195 0 40 JKAB Cc1ccccc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 409113089 HXWAPLABGWQKTE-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cc(-c2cccs2)nc2ccccc12 409175913 DQMFFWOZYRBGQJ-HHHXNRCGSA-N 483.976 7.398 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)cc1 409356866 GZHLWPSUVGGBKL-LBPRGKRZSA-N 499.851 6.209 0 40 JKAB O=C(/C=C\c1ccc(Cl)cc1)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 585139703 ZRKFPFYGTIJGMD-JFWMEANYSA-N 465.043 7.299 0 40 JKAB CCOc1ccccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c(CC(C)C)c1 585265429 PRERRCIPQRNUCU-UHFFFAOYSA-N 472.006 5.723 0 40 JKAB COc1ccc(C(=O)N2CCCCCCCN(C(C)=O)c3ccccc3C2)cc1-n1cccc1 643553405 RRTZXNTWTSVKER-UHFFFAOYSA-N 459.590 5.445 0 40 JKAB CC(C)c1nccn1CCC(=O)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643569390 SGVSCHDTOWHROA-UHFFFAOYSA-N 486.704 6.786 0 40 JKAB O=C(CCCc1ccncc1)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643569398 SVXQTMJKLONIJM-UHFFFAOYSA-N 469.673 6.794 0 40 JKAB CCOc1ccc([C@@H]2OCC[C@@]34C[C@H]5C[C@@]23[C@H](c2ccc(OCC)cc2)N(C(C)=O)[C@@H]4C5(C)C)cc1 2037844084 NVOVRUIEGKVYHW-CVYQMCHCSA-N 489.656 6.340 0 40 JKAB CN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@@H](CCC[C@@H]13)N2C(=O)c1conc1-c1ccc(F)cc1 2037849983 BEEAIQJLKYCOLR-UXKLQOBYSA-N 459.565 5.179 0 40 JKAB COc1cccc(C(=O)O)c1OCC(=O)N(Cc1ccccc1Cl)[C@@H](C)c1ccccc1 2037854224 BBJNWKMGPSYFSK-KRWDZBQOSA-N 453.922 5.216 0 40 JKAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)cc4F)c3N2)c1 884272 DFKJWTZKSFNLQF-QZTJIDSGSA-N 452.383 5.083 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1 901365 XUZXXRALJKPWHA-UHFFFAOYSA-N 459.902 5.617 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(Cl)cc2Cl)n2nc(-c3ccccc3)nc2N1 949722 KPZHHHBKWTXNPE-NRFANRHFSA-N 477.355 5.575 0 40 JKAB Brc1ccc(Nc2nc(-n3ccc4ccccc43)nc(-n3ccc4ccccc43)n2)cc1 1054054 SULOTWKUCFDCAN-UHFFFAOYSA-N 481.357 6.266 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccn2C)cc1C 1341483 DATOOKXCPPRAMI-SANMLTNESA-N 463.647 5.469 0 40 JKAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)C(C)(C)C)cs2)cc(OC)c1OC 1366748 MRCZEZWAIBQRKA-UHFFFAOYSA-N 495.601 5.023 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(O)cc2)N(c2ccc(Br)cc2)C3=O)cc1 1404685 SAYUIHOANLBRDH-DEOSSOPVSA-N 490.357 5.693 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3cccs3)cc2)cc1 1795681 RFEGZTLNKHDAQY-UHFFFAOYSA-N 491.590 5.620 0 40 JKAB Cc1cc(Cl)cc(Cl)c1OCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1820217 MRPHAMZVIREHRF-UHFFFAOYSA-N 487.814 7.191 0 40 JKAB Cc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(F)cc3)c3nc4ccccc4nc32)cc1Cl 2256796 QHKBMVCOIXLHBF-UHFFFAOYSA-N 466.925 5.090 0 40 JKAB COc1ccc(-c2oc3ncn4nc(COc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1 2259460 IXYNAAVTIOEVDS-UHFFFAOYSA-N 478.508 5.801 0 40 JKAB C[C@@]1(C2CCCCC2)Cc2ccccc2-c2nc(SCc3ccccc3)n(-c3ccccc3)c(=O)c21 2296785 JXTWOKYKEBSUKW-YTTGMZPUSA-N 492.688 7.586 0 40 JKAB C[C@@H](NC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12)c1ccccc1 2339386 QYQAXUOXMSTHJB-CQSZACIVSA-N 476.367 5.954 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3nc(-c3ccccc3)n12)CCC4)Nc1ccccc1 2351951 GTJHKTYWNXFREY-UHFFFAOYSA-N 457.584 5.226 0 40 JKAB Cc1cc(C)c(NC(=O)C(Cl)(Cl)SNc2cccc(Oc3ccc(Cl)cc3)c2)c(C)c1 2564961 HYYIMVMACAZRTP-UHFFFAOYSA-N 495.859 7.888 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)c1ccc(-c2ccccc2)cc1 2618826 LTRXMTTXBJPKOU-UHFFFAOYSA-N 497.019 6.740 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c([nH]c4ccccc43)c2=O)cc1 2720663 AHYNNNSYVQWRTH-UHFFFAOYSA-N 458.518 5.045 0 40 JKAB COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(Cl)cc1Cl 2889706 SUQZAEGRWUBATJ-UHFFFAOYSA-N 485.186 6.523 0 40 JKAB O=c1c2cc(N3CCOCC3)ccc2nc(SCc2ccc(Cl)cc2)n1Cc1ccccc1 2971592 MEFANVHXJVBVMA-UHFFFAOYSA-N 478.017 5.227 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)c(Cl)c4)cc3N2)cc1OC 3012045 ZCFAKBWQFZNPHL-OXJNMPFZSA-N 494.901 5.775 0 40 JKAB Cc1ccc(-c2nnc(Oc3ccc(NC(=O)Cc4cccc5ccccc45)cc3)c3ccccc23)cc1 3201274 CADPAQJUMUXXNW-UHFFFAOYSA-N 495.582 7.732 0 40 JKAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c2C1 3270086 ORWOFJPICGRICU-GFCCVEGCSA-N 477.870 5.222 0 40 JKAB Clc1ccc(SCc2nc(NCCc3ccccc3)c3c4c(sc3n2)CCC4)cc1 3287250 XIFRRAROETVCBM-UHFFFAOYSA-N 452.048 6.780 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)nc2-c2ccc(C)cc2)cc1 3321397 VBXCPNADFVAAKK-UHFFFAOYSA-N 450.567 6.279 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(C)c1 3346865 QRRIUCZNNWRKKF-UHFFFAOYSA-N 474.560 6.776 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)Cc2c(Cl)cccc2Cl)cc1 3353248 VRWJHZHQNVAEOF-UHFFFAOYSA-N 457.357 5.156 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2Cl)[C@H](C)c2ccccc2)cc1C 3414639 NCUKTWVKAWWAFL-GOSISDBHSA-N 474.985 5.487 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 4119655 PVCUAVFUBNSMMV-UHFFFAOYSA-N 487.547 5.984 0 40 JKAB CCOc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccccc4)sc3n2)cc1 6090161 NBZZEDBWUBHDOM-UHFFFAOYSA-N 465.578 6.864 0 40 JKAB CCc1sc(NC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)nc1-c1ccc(C)cc1 6134720 GIGNPHJIWRAPSY-UHFFFAOYSA-N 461.587 5.886 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(CNc3cccc(Cl)c3)n2-c2ccc(C)cc2)cc1 6245207 KHPGKDFXHHXLND-LJQANCHMSA-N 492.048 6.269 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)n1-c1ccc(C)cc1 6280152 XXLIOZVCEPVTKT-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB CCN(CC)CCCN(C(=O)c1ccccc1F)c1nc(-c2cc(OC)ccc2OC)cs1 6511267 XEUCWVKCJNCIMI-UHFFFAOYSA-N 471.598 5.345 0 40 JKAB O=C(Nc1ccc(N(C(=O)c2ccccc2)c2ccc(NC(=O)c3ccco3)cc2)cc1)c1ccco1 8427043 QOEMTABAGZDVBU-UHFFFAOYSA-N 491.503 6.356 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)CC1=O 8606499 DVBNLJGMWOZULW-QFIPXVFZSA-N 497.639 6.332 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(Br)cc4)ccc3O)nc2c1 8835201 OLFLZDFTGHGKMT-UHFFFAOYSA-N 496.386 5.652 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1cc(Br)ccc1Cl 8854729 LHZYAUDVKFCQCU-UHFFFAOYSA-N 496.575 7.470 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccccc2Cl)c2ccc3oc(=O)sc3c2)c(C)c1 8870290 HJYORLMZLPYMJL-UHFFFAOYSA-N 487.986 5.469 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccccc3C)CC2=O)cc1 8871436 UVYFAIIOPNDOOZ-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCc3c(F)cccc3Cl)nn2)s1 8875920 MOTNEDCLLASPMS-UHFFFAOYSA-N 457.983 6.669 0 40 JKAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Br)cc32)c(C)c1 8927675 OTSQWLVQZQJSJE-VWLOTQADSA-N 498.804 5.727 0 40 JKAB COc1ccccc1[C@H](CC(=O)NCC[C@@H](c1ccccc1)c1ccco1)c1ccc(OC(C)C)cc1 9008536 SVAJLNGAFFKFGW-LMSSTIIKSA-N 497.635 6.936 0 40 JKAB biogenic CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccc(Cl)cc1 9072466 KCZPKFDVLZVVTL-UHFFFAOYSA-N 451.777 5.112 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCCOc3ccc(Cl)c(C)c3)n2)cc1 9114097 ZKBQERASPLETQM-UHFFFAOYSA-N 457.983 5.206 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccco1)c1c(ncn3nc(Cc4ccccc4)nc13)O2 9187470 GAMSEACLPYJVAE-QHCPKHFHSA-N 494.942 5.742 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4cccc(C)c4C)ccc3o2)c(Cl)c1 9190378 OCPYZGFFDWTJDA-UHFFFAOYSA-N 479.989 5.965 0 40 JKAB Cc1cc(C)c(C(=O)Nc2ccccc2)c(SCC(=O)c2ccc(Br)cc2)n1 9250008 CNYIAYHBWAUFDV-UHFFFAOYSA-N 455.377 5.688 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]5[C@]6(C)CCC[C@@](C)(C(=O)O)[C@@H]6CC[C@]5(C=C4C(C)C)[C@@H]3C2=O)cc1 9302043 YAHGOSRWKWIBRM-MTSZRRTJSA-N 489.656 6.010 0 40 JKAB Nc1c(C(=O)Nc2ccccc2Cl)c2ccccn2c1C(=O)c1ccc(Br)cc1 9316929 YEXVVMBWFAUNKZ-UHFFFAOYSA-N 468.738 5.421 0 40 JKAB COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCCC(C)C)c(C)c1 9379817 KENIFDOYWWTFBL-AREMUKBSSA-N 488.588 5.074 0 40 JKAB COCCCn1c(C)cc(C(=O)COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)c1C 9459692 UGUDJFACHUKELI-UHFFFAOYSA-N 487.552 5.263 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)[nH]c(=O)c2c1C 9535959 BUBFDONQLIAAIM-PBHICJAKSA-N 485.610 5.031 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccnn2C2CCCC2)c1 9584360 RGEVWGZBXWYXMO-UHFFFAOYSA-N 472.998 5.119 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccccc2Oc2ccccc2)cc1 9584409 VPWXKCCLAZPGML-UHFFFAOYSA-N 472.566 5.865 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(O)cc2)n2nc(-c3ccc(Cl)cc3Cl)nc2N1 9637963 CQMIXAZQVWHOTK-QFIPXVFZSA-N 492.366 5.885 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(-c4nc5ccccc5s4)s3)sc2c1 9640070 KDCJRCKJCJDOGH-UHFFFAOYSA-N 450.570 5.845 0 40 JKAB COc1cccc(Nc2nnc(SCC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)s2)c1 9712257 FVRSOFFCLATIOS-HNNXBMFYSA-N 497.671 5.398 0 40 JKAB COc1cc(NC(=O)c2cc3c(F)cccc3s2)c(OC)cc1NC(=O)c1ccccc1 9712384 FOHPSEOEZPSIDS-UHFFFAOYSA-N 450.491 5.562 0 40 JKAB Cc1ccc(N(CCCC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1C 10335026 ZDWXBUKYPBTNIW-UHFFFAOYSA-N 464.631 5.079 0 40 JKAB FC(F)(F)c1cccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccccc3)n2)c1 10991214 QSIRRYICTCACRL-UHFFFAOYSA-N 480.475 5.690 0 40 JKAB CC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 11014539 UQICKBWIPJLCEO-WJOKGBTCSA-N 457.935 5.055 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cccc(OCC)c2O[C@@H]3c2ccc(SC)cc2)cc1 12196016 QIVYFRQHMUNRRE-SHQCIBLASA-N 460.599 6.448 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccco4)c3c2N)cc1 12250531 AYRRKBDXAYNUIJ-UHFFFAOYSA-N 455.539 6.375 0 40 JKAB O=C(N(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C12CC3CC(CC(C3)C1)C2 12376374 YZYQLCKHGAOYSK-UHFFFAOYSA-N 487.669 5.609 0 40 JKAB CC[C@@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1 12492220 WTFUNSADCREGCP-OPAMFIHVSA-N 480.596 6.656 0 40 JKAB CCn1c(SCc2csc(N(C(C)=O)c3c(C)cc(C)cc3Cl)n2)nc2ccccc21 12540693 JVLSBKRTGBYHOP-UHFFFAOYSA-N 471.051 6.760 0 40 JKAB O=S(=O)(/N=c1\scc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccccc1 12547014 BKETWTWKPCSPKH-LNVKXUELSA-N 471.401 5.258 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(CCC1=CCCCC1)CC(=O)Nc1cccc(Cl)c1C 12565262 ODCXMHMQYABPPC-UHFFFAOYSA-N 488.459 6.380 0 40 JKAB C[C@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl 12596424 YUSHQMULTBYKIK-HNNXBMFYSA-N 476.433 5.289 0 40 JKAB COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)nnc1-c1cccs1 12608150 HMUQEEBGKCAFNM-CYBMUJFWSA-N 488.997 5.916 0 40 JKAB O=C(COC(=O)c1sc2cc(Cl)ccc2c1Cl)Nc1ncc(Cl)cc1Cl 12624834 CVADBIRMFZYYOW-UHFFFAOYSA-N 450.130 5.705 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1Cl 12683675 GLUNIFZPWOFGOY-UHFFFAOYSA-N 465.358 5.079 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 12790039 CLCMCFXIGBWGEH-MHZLTWQESA-N 499.574 5.035 0 40 JKAB CC[C@@H](c1nnc(Sc2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)o1)N(C)C 12888498 BNHRLRSBNFMVEZ-JJJPLKNQSA-N 477.659 6.287 0 40 JKAB CCCCn1c(-c2ccc(Cl)cc2)nn(CCC(=O)Nc2c(C)cccc2CC)c1=S 12904782 BFHIRRBEGVPAJB-UHFFFAOYSA-N 457.043 6.434 0 40 JKAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1ccccc1C(=O)N1CCCCC1 12931906 PGOQPLGQNBCWER-UHFFFAOYSA-N 473.520 6.016 0 40 JKAB COc1cccc([C@@H](CNC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)N2CCCC2)c1 13039438 ACBVPFINIQLWDT-MUUNZHRXSA-N 466.585 5.115 0 40 JKAB COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2CCc2ccccc2)cc1 13062677 DVWSPQJOPDNIRT-UHFFFAOYSA-N 469.570 5.539 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nnc(Cc4cccs4)n3C3CCCCC3)[nH]c(=O)c2c1C 13117035 PCBFVOHNSGAUSH-OAHLLOKOSA-N 485.704 6.204 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccccc1Cl 13498097 LRSXOQOAEJWGJJ-XMMPIXPASA-N 470.997 5.916 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nc(C3CCCCC3)nc3sc(C)c(C)c23)cc1 13499952 GVMZYPVJTYEVLU-UHFFFAOYSA-N 453.633 6.289 0 40 JKAB CCOc1ccc2nc(Cl)c(CN(C(=O)c3ccccc3OC)C3CCC(C)CC3)cc2c1 13562031 WZJXEGSYPSPRIX-UHFFFAOYSA-N 467.009 6.517 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3SC[C@@H]3CCCO3)cc2)cc1 14196745 BEVGGEOAWCAALI-QHCPKHFHSA-N 476.598 5.861 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)ccc3o2)c1 14272546 FQQUTWLWBBGTEJ-FMIVXFBMSA-N 468.940 7.677 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)c1Cl 14277982 JKQALNHUXZJGEW-UHFFFAOYSA-N 475.759 7.089 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(O)cc3O)n2[C@@H]2CCCC[C@H]2C)cc1 14357838 PJQAJLFMQQEJDB-FOIQADDNSA-N 453.564 5.091 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)OCC(=O)c1c[nH]c2ccccc12 14358780 SATADPGVJPSCPH-OUKQBFOZSA-N 453.523 5.521 0 40 JKAB Cc1cccc(-n2c(SCC(=O)N[C@H](C)c3cccs3)nnc2-c2c[nH]c3ccccc23)c1 15275274 VPTUZJRHWUZVKI-QGZVFWFLSA-N 473.627 5.755 0 40 JKAB CSc1cccc(N2C(=O)N(Cc3cccc(Br)c3)c3ccccc3S2(=O)=O)c1 15827274 FQZGFZPVXFUVBT-UHFFFAOYSA-N 489.416 5.507 0 40 JKAB C[C@@H](NC(=O)c1ccccc1SCC(=O)N(C)C1CCCCC1)C12CC3CC(CC(C3)C1)C2 15982233 QUVLZIURYIGZNY-AOXVDABRSA-N 468.707 5.905 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1cccc2c(Br)cccc12 16431540 FKPQPUFYKLDWLF-UHFFFAOYSA-N 476.808 5.992 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1ccccc1N(C(=O)Nc1cccc(Cl)c1)c1ccccc1 16488087 RZVMHVTWWXKCQM-UHFFFAOYSA-N 491.378 8.008 0 40 JKAB CCOP(=O)(OCC)[C@H](NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 16688024 LBSROYCPBJJDAI-KRWDZBQOSA-N 464.808 6.445 0 40 JKAB CCOc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc(Cl)c1OCc1ccc(F)cc1 16688511 UFRGKQOKELQNNZ-ILGMFUTISA-N 472.044 7.295 0 40 JKAB Cc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3Cl)n(-c3ccccc3C)c2=S)c(C)c1 16769102 TWNCXQXOLAGGKX-UHFFFAOYSA-N 497.451 6.941 0 40 JKAB COc1ccc(-c2nn(CC(=O)Nc3c(Cl)cccc3Cl)c(=S)n2-c2ccccc2C)cc1 16769275 WVJWGBOFCFSCMA-UHFFFAOYSA-N 499.423 6.333 0 40 JKAB Cc1cccc(NC(=O)Cn2nc(CNc3c(C)cccc3C)n(-c3ccccc3)c2=S)c1 16769413 UTPRXOFRDLVXEW-UHFFFAOYSA-N 457.603 5.579 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)c1cccc(Br)c1 16789189 MLLMRBNSZIISAF-UHFFFAOYSA-N 484.806 6.325 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccccc2SCc2ccc(F)cc2)s1 17058914 RSFIYCBKFXURQA-UHFFFAOYSA-N 470.982 6.934 0 40 JKAB COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2c(Cl)cccc2Cl)cc1 19330667 ZCZTVVKEVMAISE-UHFFFAOYSA-N 471.428 6.417 0 40 JKAB CCCOc1ccc([C@H]2[C@@H](C(=O)OCC)C(=O)N(Cc3ccccc3)c3nc4ccccc4n32)cc1 19820240 VLCIPUDJIONMFA-FTJBHMTQSA-N 483.568 5.141 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)Nc1ccc(F)c(F)c1 20023363 RRFZDQJHPVXXRD-UHFFFAOYSA-N 487.311 5.090 0 40 JKAB Clc1ccc([C@H](c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 20027321 UOTXYUQUXXEGBS-SANMLTNESA-N 481.003 5.381 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(F)cc3)cc2)c1 20110315 XFTJJCOIAGAXHE-UHFFFAOYSA-N 458.580 5.115 0 40 JKAB CCOc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCOCC2)cc1 20193397 MKLSLPHQKNVVSP-XMMPIXPASA-N 450.604 5.438 0 40 JKAB CCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2c3ccc(F)cc3CC[C@@H]2C)cc1 20213726 SIVCXJCNMMFKSR-KRWDZBQOSA-N 483.634 5.727 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2C)cc1 20234859 CVIVXNCOEXLATD-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(C)cc1 20457053 JNDULFMQRANHHW-KNQAVFIVSA-N 483.461 5.111 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(C)cc2)cc1 20482690 OFJQXUDXAGFIQY-SANMLTNESA-N 480.630 5.103 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2Cl)CC1 20528600 ICXAWGAAEJAOQT-UHFFFAOYSA-N 486.056 5.350 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1 21786220 DIJHFMNTPNUKSX-UHFFFAOYSA-N 490.537 5.579 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](Nc2ccccc2C(F)(F)F)c2ccccc2)c1C 26770819 YZXNFKWHWDPPHZ-DEOSSOPVSA-N 480.555 7.838 0 40 JKAB Cc1ccc(-c2nc(COC(=O)C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)co2)cc1 26946481 OLZPDFZDYVIYOV-UHFFFAOYSA-N 472.463 5.264 0 40 JKAB Cc1c(Cl)cccc1N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 27530717 IJHBUTDWEVCWHT-UHFFFAOYSA-N 486.865 5.197 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)cc1 28209070 ZISUULCXAUCKTR-UHFFFAOYSA-N 454.548 5.426 0 40 JKAB O=C(COc1cccc(-c2nnc3n2CCCCC3)c1)Nc1ccc2c(c1)OC1(CCCCC1)O2 32866067 JIZRMZJMMNAYDN-UHFFFAOYSA-N 474.561 5.121 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(Cl)cc2)c1 32954373 MKWQWAVGNVQDIB-UHFFFAOYSA-N 492.000 5.226 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3cc(-c4ccccc4)[nH]c3c(=O)n2Cc2ccccc2)cc1 33022238 FHLIORYOPKSUSZ-UHFFFAOYSA-N 494.620 5.733 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCc3ccccc3)nc2c1 33077640 KPRNNGJDPZYNJT-UHFFFAOYSA-N 457.599 5.435 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 33650727 QUDXIBWRUFUZBZ-UHFFFAOYSA-N 462.139 6.373 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCc1ccc(Cl)c(Cl)c1 33660601 HJOJMTASNOAJNQ-OAQYLSRUSA-N 475.397 6.340 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)cc3C)c(Br)c2)cc1 33776604 XMWDAEFMABFLSR-UHFFFAOYSA-N 453.380 6.004 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccccc2F)c(OC)c1 33785142 ZLMQACGXEOPVSP-QFIPXVFZSA-N 454.523 5.181 0 40 JKAB O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 35645362 BTBBBXCNFGHGFH-FYJGNVAPSA-N 499.817 6.573 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Sc3ccccc3)CC2)cc1 38556575 YJJBPTBIXHABEA-UHFFFAOYSA-N 466.628 5.186 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)cc2)c1 39754452 OTEVVBUUPUXEJI-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(C(=O)NC4CC4)cc3)[C@H]2c2cccs2)cc1 40024745 YLYGAYYYJDUCQE-DHLKQENFSA-N 473.598 5.072 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccc(C)cc3)n2-c2ccc(OC(F)F)cc2)cc1 44088175 IXNYWGMGTNQDPE-UHFFFAOYSA-N 479.552 6.488 0 40 JKAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1cn(CC)c2ccccc12 57291703 FTDRCQYEAJWHMS-UHFFFAOYSA-N 474.630 5.705 0 40 JKAB Cc1ccc2nsnc2c1NC(=S)NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1 57315616 JYRGBONPXASWKZ-JXMROGBWSA-N 489.409 6.093 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)ccc1OC(=O)c1ccc(C)cc1 59194568 XLCZOXIXOJXKGV-CIAFOILYSA-N 496.346 6.264 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)c(C)c1 59459167 OFWLHXSBCHAFDK-UHFFFAOYSA-N 496.057 6.858 0 40 JKAB CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCC(c3ncc(-c4ccc(F)c(F)c4)[nH]3)CC2)cc1 62587442 JQGKUOICXWWHHK-UHFFFAOYSA-N 482.531 5.722 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1ccc(C(F)(F)F)cc1 67216237 UCIFWRHGZQVJGQ-UHFFFAOYSA-N 479.480 5.336 0 40 JKAB Cn1cnnc1SCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 96488336 OKRZBZMSOPAIGV-VFYHPLEZSA-N 479.556 5.009 0 40 JKAB COc1ccc(NC(=O)OC(C)(C)C)c([C@@H](O)c2cc(NC(=O)OC(C)(C)C)ccc2OC)c1 98174910 PJEUXSZHPIATSY-OAQYLSRUSA-N 474.554 5.480 0 40 JKAB CCOCCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(Br)ccc21 100873379 OQAPFPHSSXKDOR-UZYVYHOESA-N 484.213 5.005 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c2ccc(C)cc2)cc1 100982524 YUEJZPXZJDFDFS-NFFAYCCRSA-N 465.980 6.380 0 40 JKAB CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 101130330 UWYACZATRJHYMB-NXCFDTQHSA-N 490.531 5.064 0 40 JKAB COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 101226941 XXABJDWWKJLUQA-BDTNDASRSA-N 469.324 5.053 0 40 JKAB CCOC(=O)c1c(N/C=C2/C(=O)N(c3nccs3)C(=O)c3ccccc32)sc2c1CC[C@H](C)C2 102931540 SNEYFKGVSIZLTB-RAOBZKRQSA-N 493.610 5.146 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)[C@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1 103716287 HUFCBRDWKMBSBE-KRWDZBQOSA-N 459.384 5.099 0 40 JKAB CCCCCCOc1ccc([C@H]2C=C(Nc3ccc(C)cc3)C(=O)N2c2ccc(C)cc2)cc1 103768124 QNDWFHWRIGSIEL-GDLZYMKVSA-N 454.614 7.346 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)C(=O)NC1CCCC1 104699709 STWIJXSATTYNLQ-FXBHHXAOSA-N 460.599 5.777 0 40 JKAB CCCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC 106703583 QNFJYMLQSUHSQS-MOSHPQCFSA-N 490.419 6.182 0 40 JKAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1 222733156 CPGAMTRZZYJXMO-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB Cc1ccc([C@@H](NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)c2ccccc2)c(C)c1 222801610 UGEHGUPXZMJSLO-PQPBAKKCSA-N 464.565 5.882 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1cccc2ccccc12 222832350 WZVFAEJSFHIPML-UHFFFAOYSA-N 499.419 5.658 0 40 JKAB CSc1ccc(S(=O)(=O)NCc2cccc3ccccc23)cc1C(=O)N1CCCCCC1 222868351 HQMNWHTWWCBBMI-UHFFFAOYSA-N 468.644 5.056 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 222943041 XWDBJHIRFUZFFS-QHCPKHFHSA-N 461.071 5.587 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 222984444 PSZPJARHQANUHH-SFTDATJTSA-N 474.399 6.016 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(OCCSc4ccccc4)cc3)s2)cc1 223132455 SUWIMVFMVBSFIJ-UHFFFAOYSA-N 463.584 5.637 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223303095 IKWROCBSRPSFBZ-GIGWZHCTSA-N 470.657 5.736 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 223363401 JCQLAMALUMBYRB-OAHLLOKOSA-N 471.812 5.359 0 40 JKAB COc1ccccc1CNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223367835 BAHRCMREWOQILX-SSEXGKCCSA-N 494.591 5.161 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 223525493 MRYFCQLEWNTALR-JOCHJYFZSA-N 479.448 5.875 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 223635097 YGFXTFAUBGYEJR-RUZDIDTESA-N 499.438 5.457 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(C)c1 223708932 KWBFNWBGZHBLCI-AJTFRIOCSA-N 460.593 5.231 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)S(C)(=O)=O 223844258 HNWCGQLVFSPPSD-UHFFFAOYSA-N 470.594 5.465 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 224050571 QSCDIJINCUALSU-SSEXGKCCSA-N 498.711 6.391 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NCC(C)C 224139968 OVLPRXVVARNSJH-SFHVURJKSA-N 481.489 5.725 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1cccc(Cl)c1 224152888 CZGZUNOBMOBCOK-UHFFFAOYSA-N 464.993 5.507 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3ccc(C)c(Cl)c3)c(Cl)c2)cc1 224163160 ZIJRVTHAMYVSBI-UHFFFAOYSA-N 493.412 5.220 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1C 224280504 USBQSHDEQUVZCF-RPBOFIJWSA-N 460.002 6.789 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224313993 GXMYTAXCTFEUSE-VWLOTQADSA-N 485.068 5.883 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224323010 FRWSKDOBPWYQMD-XMMPIXPASA-N 485.068 5.883 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(OC)cc1 224451332 FWHZJDSKMLVAOF-QHCPKHFHSA-N 493.431 5.247 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1COc1cccc(C)c1 224462726 USFZWOQDUFMCJO-UHFFFAOYSA-N 498.545 5.954 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)c1 224524409 JXIDXQGGAHYWHY-ZEQRLZLVSA-N 478.980 5.851 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)c1 224546432 DNURUGKQIQIHSJ-BJKOFHAPSA-N 471.538 5.226 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 224546812 RBQHWYZDUIHGDW-RPWUZVMVSA-N 496.419 6.834 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1COc1cc(C)cc(C)c1C 224610467 ZNYNUTBWJRFWMT-UHFFFAOYSA-N 457.492 6.861 0 40 JKAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1C 224633875 XUAWQOJBWKWAPX-RRPNLBNLSA-N 468.626 6.489 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccccc1 224751900 IMDVVWWFMUHEDF-LJQANCHMSA-N 487.438 5.084 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224766237 YJHUJSJHPNBBIJ-NDEPHWFRSA-N 474.620 5.927 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224766278 YJHUJSJHPNBBIJ-MUUNZHRXSA-N 474.620 5.927 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224784855 AUYTVLGPRRAHIW-SSEXGKCCSA-N 482.668 5.881 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)c1 224847479 DVCGJONTESCGQL-JWQCQUIFSA-N 474.561 5.206 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)c1 224847616 VYDKXTICNBBFJY-LOSJGSFVSA-N 474.561 5.206 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224916585 FYCJVMJGMFPLIS-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1cccc(I)c1 224961351 FWFUNRSCCMJAJE-UHFFFAOYSA-N 459.352 6.144 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224969415 DGNCXNAJSVFMIZ-HNNXBMFYSA-N 471.812 5.278 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1ccncc1 225036566 BRLGVKVXPIZSSF-IZLXSDGUSA-N 496.684 5.418 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 225199727 ZPZHROJWZUTBNL-IRXDYDNUSA-N 451.007 5.044 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225271562 PCYYBFCSPUAZPY-SJORKVTESA-N 499.866 5.974 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 225372201 OANYKFNCQRYLRZ-GOTSBHOMSA-N 472.629 5.549 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 225516784 IFAYJIUFJKZWIR-OUTSHDOLSA-N 470.657 6.239 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1cccc2ccccc12 225569912 HRHBKSISGYGFKM-LJAQVGFWSA-N 464.609 5.467 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225613280 WILOUYHHKRFZNK-DEOSSOPVSA-N 499.438 5.375 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 225639987 ITEBUKIHDCHPDH-XXBNENTESA-N 459.030 5.564 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)/C(=C/c1ccco1)NC(=O)c1ccccc1 225675467 WMUXTGKZFZHOJI-STZFKDTASA-N 475.397 5.407 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 225715262 ABHQOCJYNIESTD-ZHRRBRCNSA-N 499.866 6.056 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccc(OCc3ccccc3Cl)c2)CC1 225777365 UOMXKOFIRJUPKL-UHFFFAOYSA-N 455.385 5.843 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)[nH]1 247897450 PIPXKQVXFWCBIE-UHFFFAOYSA-N 477.295 5.537 0 40 JKAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCCN(C(=O)c4cccc(Cn5ccnc5)c4)[C@@H]3C[C@H]21 257205486 AZHKIHYIBDJJAH-YUEVXQQWSA-N 492.019 5.507 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccccc4Cl)ccc3O2)cc1 257314258 UWBKMWSNKAMSTK-GDLZYMKVSA-N 492.015 6.127 0 40 JKAB CCOc1ccccc1-c1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)[nH]n1 257329234 XJAMHYNOFNEDJP-DEOSSOPVSA-N 474.536 5.561 0 40 JKAB C[C@@H]1[C@H](C)[C@H](O)C[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 257400454 CVHXFXSXCDUSJX-JAXSQESFSA-N 472.710 6.060 0 40 JKAB biogenic,in-vitro Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H](C)CC(C)(C)c2ccccc2)cc1)S(C)(=O)=O 260808177 GMWOYNGAGXFIPY-HSZRJFAPSA-N 492.685 5.756 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)cc1 260922743 RLCRKUDSSSBCBI-MQNAVGNWSA-N 451.617 5.286 0 40 JKAB Cc1cccc(NC(=O)COc2ccccc2[C@@H]2SCC(=O)N2c2ccc(Cl)cc2)c1 408556549 JKDMEUBYFAIVCQ-DEOSSOPVSA-N 452.963 5.445 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)o1 408637393 JUKVMUWVQQTBOR-UHFFFAOYSA-N 458.754 5.648 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1 408663638 QDFKXXOYKRNCOR-QFIPXVFZSA-N 494.547 5.475 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1 408672855 XOMPAMOUEGZKEM-UHFFFAOYSA-N 466.921 5.341 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1C 408675934 CFRHENZVSCALOZ-QYVRTBTHSA-N 498.582 5.952 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)cc1 408703409 RDKIGPUEFVWCOW-UHFFFAOYSA-N 484.021 5.692 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3CC)C(=O)[C@@H]12 408720382 MKWLVKJTBORMMD-TYMAPWMDSA-N 489.615 6.355 0 40 JKAB Cc1cccc(COc2ccc(/C=C3\SC(=O)N(c4ccccc4)C3=O)cc2Br)c1 408814474 FVICZLOWTBXXBY-HMAPJEAMSA-N 480.383 6.577 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(Br)cc1OCc1ccccc1 408814538 FZALBZUODHYPCN-XKZIYDEJSA-N 496.382 6.278 0 40 JKAB CC1CCN(C(=O)Cn2cc(/C=C3\SC(=O)N(c4ccccc4Cl)C3=O)c3ccccc32)CC1 409140655 HLEHPJDMUZDJHM-UCQKPKSFSA-N 494.016 5.794 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(I)c1OCc1ccccc1 409176778 XMABHGKXLPKQKV-UHFFFAOYSA-N 479.745 6.144 0 40 JKAB O=C(COC(=O)c1cccc(NC(=O)c2ccccc2)c1)c1ccc(OC(=O)c2ccccc2)cc1 409177020 AURANIUTGGEBJT-UHFFFAOYSA-N 479.488 5.198 0 40 JKAB CC(C)Oc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409194502 MKBGMULQVZZMAZ-LICLKQGHSA-N 452.757 6.131 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1c1ccc(Cl)cc1 409248585 LJABLJZBORGOLO-RGVLZGJSSA-N 473.743 6.323 0 40 JKAB COc1cc(Br)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1OC 409252410 RSCMFRTVOOYXEE-LZYBPNLTSA-N 468.756 5.356 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@H](c4ccccc4)[C@@H]3C2=O)c(C)c1 409337249 ZBGZAYGCODWEAW-LSUPZWPOSA-N 499.566 5.978 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cc2cc(Cl)ccc2o1 409360673 PHCLWVWYMYZPPY-UHFFFAOYSA-N 481.792 6.402 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)n2C)cc1 409363427 WCOVQSSVYFKYJQ-UHFFFAOYSA-N 489.439 5.067 0 40 JKAB Cc1cc(C(C)C)cc(OCC(=O)O)c1-c1cc(-c2ccc(F)cc2)n(CCc2ccccc2)n1 585265233 ZMYLPTDKBPDAND-UHFFFAOYSA-N 472.560 6.494 0 40 JKAB CN(C(=O)CN1CCC[C@H]1c1csc(NC(=O)c2ccc(C(C)(C)C)cc2)n1)C1CCCCC1 585268826 ZWBNMCJGMXMYBE-QHCPKHFHSA-N 482.694 5.621 0 40 JKAB CN(CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 694865688 TYYDOXKAXGPKGQ-QHCPKHFHSA-N 482.577 5.016 0 40 JKAB CCCc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(Br)c3)cc2)cc1 2037873280 MUDLOSVJFNZZIS-UHFFFAOYSA-N 458.377 5.187 0 40 JKAB C[C@H]1CCCCN1C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 827083 AUZRNZBCMBMBMH-JTQLQIEISA-N 473.318 5.254 0 40 JKAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(O)cc1 904595 DJEPVLKJUGBNIZ-UHFFFAOYSA-N 480.977 5.423 0 40 JKAB CC(C)c1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 921324 GDEIKMINSDPZLP-AREMUKBSSA-N 472.589 5.143 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1 1311885 OCEBCIHJMQAHIV-XCVCLJGOSA-N 469.328 5.396 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3ccc(C)c(C)c3)c(C(=O)Nc3cccc(C)c3C)sc2n1 1320796 DXIRWERRUMHJIG-UHFFFAOYSA-N 488.613 5.447 0 40 JKAB Cc1sc2nc(C(C)C)n3c(SCC(=O)N4c5ccccc5C[C@H]4C)nnc3c2c1C 1336258 HITAULTXHJBUBT-CYBMUJFWSA-N 451.621 5.149 0 40 JKAB CCc1nc(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)c2c3c(sc2n1)CCCC3 1378889 IBEPQRUURCDYEB-UHFFFAOYSA-N 456.015 5.140 0 40 JKAB COc1ccc(NC(=O)c2ccc(O[C@@H](C)C(=O)OCc3ccccc3Cl)cc2)cc1Cl 1913216 PCSQAOOEYFKMBN-HNNXBMFYSA-N 474.340 5.765 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4Cl)noc3C)c2C(N)=O)C1 2081676 QBMKVAOPMNQTGY-AWEZNQCLSA-N 486.037 6.257 0 40 JKAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C)cc4)C(=S)N32)cc1 2146510 YQXOATYYSBYOIQ-ZCYQVOJMSA-N 453.567 5.133 0 40 JKAB biogenic CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)O)C(=O)N32)cc1 2159237 JTZBZLAPBKFXAD-AHWVRZQESA-N 479.536 5.472 0 40 JKAB biogenic O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCCOc1ccccc1Br 2197794 KTKKBXKUUBINDS-UHFFFAOYSA-N 497.820 6.729 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COc3ccc(Br)cc3Cl)ccc21 2273054 IAWRGFJNZNXTFN-UHFFFAOYSA-N 457.755 6.248 0 40 JKAB CC[C@@H](CO)NC[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2299199 SZVATVYGKIYYSJ-UIOOFZCWSA-N 464.609 5.850 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1 2326067 YKRRZFMPAZZXLA-UHFFFAOYSA-N 495.004 5.629 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2)n(-c2ccccc2C)c2nc3ccccc3nc12 2348207 MTEZZGWFEXEZHA-UHFFFAOYSA-N 450.498 5.311 0 40 JKAB CC(C)Sc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)COC(C)(C)C3 2428350 XRTAWJHHBGVNEE-UHFFFAOYSA-N 463.650 5.045 0 40 JKAB aggregator CCc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1 2446607 CMVIKCKOCYVHFQ-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccc(Br)cc2)on1 2465551 VLSCZQIQPWVFQS-UHFFFAOYSA-N 469.314 5.357 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cc(C)cc4C)n2)Cc2ccccc2O3)cc1 2688025 PJQNQJDINBSLQU-UHFFFAOYSA-N 497.620 6.505 0 40 JKAB CCOc1ccccc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 2714586 AUYRDPPAMPDTPN-UHFFFAOYSA-N 485.385 6.992 0 40 JKAB CCOC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 2766895 QCLXOTFTXRWJIK-LEWJYISDSA-N 481.614 6.245 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1 3280649 DQOBIAGKDXQYSZ-UHFFFAOYSA-N 489.369 6.077 0 40 JKAB CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)cc1 3286331 ZIFMNIPHIUXHTL-UHFFFAOYSA-N 469.006 6.133 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(F)c(F)c3)nnc2-c2cccc(C)c2)cc1 3293909 DGUSIXOPJZHCIN-UHFFFAOYSA-N 451.498 5.505 0 40 JKAB Cc1ccc(-c2csc(NC(=O)[C@@H](Nc3ccc(C(F)(F)F)cc3Cl)C(C)C)n2)cc1 3300603 DXVNXCDDVXUNLD-IBGZPJMESA-N 467.944 6.866 0 40 JKAB CCC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)O[C@H](C)C(=O)N3CCCc4ccccc43)c2C1 3302221 PBMJAHZEVMUUJT-IFMALSPDSA-N 484.640 6.301 0 40 JKAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 3303022 JPKQRCWMZUIXNI-UHFFFAOYSA-N 456.464 6.115 0 40 JKAB c1ccc(-n2c(Sc3ncnc4c3oc3ccccc34)nnc2[C@@H]2COc3ccccc3O2)cc1 3344095 CZACLSOJPFMNIH-NRFANRHFSA-N 479.521 5.620 0 40 JKAB Oc1ccc2ccccc2c1/C=C/c1ccc2c(Br)cc(Br)c(O)c2n1 3954103 NGEIVDFIXGKIKP-SOFGYWHQSA-N 471.148 6.495 0 40 JKAB in-vitro O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)S[C@@H](c2ccccc2)C[C@]1(O)c1ccccc1 5495829 FYUJQPOIMOOAFC-BETQZWDCSA-N 450.603 6.993 0 40 JKAB C[C@@H]1CCCC2=C1[C@H](c1ccc(Cl)cc1)n1c(s/c(=C/c3ccc(Cl)cc3)c1=O)=N2 5844500 GABSYHKVFPHDHM-WQDWPFEDSA-N 455.410 5.342 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)CCC[C@H]4C)cc1 8817397 NFWSNJSWZICJOD-MRXNPFEDSA-N 452.649 5.981 0 40 JKAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc([C@H](C)Oc4ccccc4F)o3)c2C)no1 8893812 XHSVKBABDJXPGI-HNNXBMFYSA-N 456.499 5.028 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(F)cc23)c(Br)c1 8926551 ZTQAIPKKLKOWKC-UHFFFAOYSA-N 482.378 6.238 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(C(C)C)cc4)N3C2=O)cc1 8952727 LWDSZVGQOICUEN-XTEPFMGCSA-N 479.580 6.173 0 40 JKAB biogenic COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)ccc1OCc1cccc2ccccc12 8984161 AQSPCSWDEGCZJK-QGZVFWFLSA-N 482.605 6.517 0 40 JKAB CCCCc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCc3ccccc3Cl)cc2)cc1 8986087 HQSXGXDKLCEWTK-SSEXGKCCSA-N 497.038 8.033 0 40 JKAB C[C@H]1c2cc3c(cc2CCN1C(=O)c1cc(-c2cccs2)nc2ccccc12)OCCCO3 8994880 DIYOPLAUOKKBRY-KRWDZBQOSA-N 456.567 5.884 0 40 JKAB O=C(NC(=S)Nc1c(O)ccc2ccccc12)c1ccc(-c2ccc(Cl)cc2Cl)o1 9064619 MUFYWTVHXYZGBY-UHFFFAOYSA-N 457.338 6.239 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3cccs3)=NN2S(C)(=O)=O)cc1 9129280 NZHAYBDDSCMZET-JOCHJYFZSA-N 462.600 5.020 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(F)cc2)n1 9210508 GZJILHQNAOWFQS-HXUWFJFHSA-N 465.278 5.148 0 40 JKAB Cc1cc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)c(C)n1-c1nccs1 9255066 NGXZGZAUANYQSZ-UHFFFAOYSA-N 492.651 5.501 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O 9260902 KDJFABKMANIJBT-NNLQFVHNSA-N 470.805 7.061 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5)nnc23)CCCCC4)cc1 9335089 PVQNKNQSCMVNHK-UHFFFAOYSA-N 472.639 5.965 0 40 JKAB C[C@@H](OC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 9371684 LJPHGZFCDBZZDJ-ZHRRBRCNSA-N 453.897 5.347 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)s2)cc1C 9373666 HZGPDUUUUAXVRY-UHFFFAOYSA-N 473.933 5.697 0 40 JKAB CCN(CC)C(=O)[C@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1 9415985 ZNHSQNUGTSBNSZ-HYBUGGRVSA-N 495.668 5.655 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 9426947 IGDFOXRPEWVLDY-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3N2)cc1OC 9435741 LNXXLTNVMKEHLI-APWZRJJASA-N 480.874 5.466 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1Cc1ccco1 9667346 VHLOEPSFUYRDEA-AREMUKBSSA-N 473.359 7.480 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc(OCc3ccc(F)cc3)c2)n2ncnc2N1 9906984 WYOAJQUALSXSOM-XMMPIXPASA-N 489.938 5.577 0 40 JKAB Cc1ccc(-n2ncc3c(Nc4ccc(Oc5ccc(Cl)cc5)cc4)ncnc32)cc1Cl 10253740 KCLWTNVKFGPXLS-UHFFFAOYSA-N 462.340 6.967 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10328439 BKMBQFIYFSTXQW-UHFFFAOYSA-N 497.831 6.174 0 40 JKAB O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(-c2cccc(Cl)c2)o1 12042216 YRGWEKDJPWCTMK-UHFFFAOYSA-N 462.880 6.918 0 40 JKAB COc1cccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccccc3Br)n2)c1 12442102 WTSNQOAPNUZHQY-UHFFFAOYSA-N 469.364 5.328 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)c1 12476403 CYLIPJGPXOGZNZ-VWLOTQADSA-N 466.603 5.111 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(F)cc32)cc1OCC 12484946 ZEEOBUZHLDQDKL-UHFFFAOYSA-N 482.353 5.820 0 40 JKAB COc1ccc(-c2cc(C(=O)N[C@H](C)[C@@H](c3ccccc3)N3CCOCC3)c3ccccc3n2)cc1 12498027 RCYAFWVMSAOCSP-PBBNMVCDSA-N 481.596 5.102 0 40 JKAB COC(=O)c1ccc([C@@H]2C(c3nc4ccccc4s3)=C(c3ccccc3)N=C3N=NNN32)cc1 12528813 MLMSDXIZGQXHNN-JOCHJYFZSA-N 466.526 5.250 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1ccccc1 12549572 DDMWCWDVEIQWRE-IFMALSPDSA-N 494.617 5.797 0 40 JKAB COc1cc(/C=C/C(=O)N(C)[C@@H](c2ccc(Cl)cc2)c2nccn2C)ccc1OCC(C)C 12628998 IYJHRZCLCXJHOG-OJLNIFTQSA-N 467.997 5.378 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CN3CCC(c4nc5ccccc5s4)CC3)cs2)cc1 12758651 LKAFCDYKUFRGMR-UHFFFAOYSA-N 462.644 5.622 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N[C@@H](C)c3ccccc3Br)CC2)c2ccccc12 12773389 STDICRQULVAATR-KRWDZBQOSA-N 495.417 5.341 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)CN(C)CC(=O)Nc3ccccc3C(F)(F)F)n2)c(C)c1 12775304 QKBWORSMNPGBPH-UHFFFAOYSA-N 490.551 5.263 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3Cl)n2C[C@@H]2CCCO2)cc1 12788433 QYDRWCKAPRIDNP-IBGZPJMESA-N 487.025 5.134 0 40 JKAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1Cn1nc(-c2cccnc2)n(C2CC2)c1=S)OCCO3 12896995 VGCRTNXQBAMYBS-SFHVURJKSA-N 489.645 5.428 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13065113 NAPNRVGWOBQSMO-VWLOTQADSA-N 488.611 5.215 0 40 JKAB CC(C)c1ccc([C@]2(C)NC(=O)N(CN3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 13128869 PCSXDLZSQZIRJZ-SANMLTNESA-N 462.619 5.024 0 40 JKAB CC(C)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13497794 BIASDOQSJXUUEG-SANMLTNESA-N 461.631 5.642 0 40 JKAB Cc1cccc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c12 13500318 TVHOGANEMAWNMN-MHZLTWQESA-N 484.648 5.728 0 40 JKAB CCN(c1ccc2sc(C(=O)NC(C)C)cc2c1)S(=O)(=O)c1ccc(Br)cc1 13584572 KDIPUMKFFHFFEF-UHFFFAOYSA-N 481.437 5.017 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4nc(-c5ccc(Cl)cc5)no4)cc3n2)cc1 13644832 OWCKTEURJBKYSI-UHFFFAOYSA-N 471.826 5.794 0 40 JKAB CCc1ccc(C2=NN(c3ccccc3)[C@@]3(CC2)SC(C(C)=O)=NN3c2ccccc2)cc1 13810044 RJUWFOLXKHOIOT-HHHXNRCGSA-N 454.599 6.063 0 40 JKAB O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 14197057 OLYGZISRNGYANA-WFASDCNBSA-N 478.895 5.131 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccccc1I 14604085 JSLIRWDOGNBSIM-UHFFFAOYSA-N 456.308 5.820 0 40 JKAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N2c4c(cccc43)[C@](C)(c3ccccc3)CC2(C)C)c1 14671819 YILFWOLZHCMRKA-KYJUHHDHSA-N 482.649 6.071 0 40 JKAB CC[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC)c(I)c2)N3)C1 15945441 KFFKAGRGWWJOLS-QGHHPUGFSA-N 468.360 5.305 0 40 JKAB Cc1cc2sc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)nc2cc1Cl 16284323 DVMUCWXHCSKYFW-UHFFFAOYSA-N 490.835 6.301 0 40 JKAB O=C(NC[C@@H]1CCC[C@@H](CNC(=O)Nc2ccc3c(c2)CCC3)C1)Nc1ccc2c(c1)CCC2 16431288 YAMZMWOVZCNNPV-WOJBJXKFSA-N 460.622 5.414 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(Cl)c1 19820176 PJFNTLTUKKSKGS-XZOQPEGZSA-N 459.933 5.005 0 40 JKAB Cc1ccc(-c2sc(NC(=O)C34CC5CC(CC(C5)C3)C4)nc2-c2ccc(C)c(C)c2)cc1 19894497 JFQGAURMBAQNAJ-UHFFFAOYSA-N 456.655 7.557 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(F)ccc1F)c1ccc(C)c(Cl)c1 20015013 CLWLWLCBAGGZAS-UHFFFAOYSA-N 494.947 5.078 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 20106129 QLPDGBJOXKZHRY-UHFFFAOYSA-N 478.998 5.425 0 40 JKAB COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)N(C)CC3)OCO2 20111917 BHGMUXZBNIUQAD-FDDCHVKYSA-N 477.645 6.129 0 40 JKAB biogenic Cc1ccc(N(CCCC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1C 20452651 SEGSTKLLLOJNGY-MHZLTWQESA-N 464.631 5.064 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 20492700 DCGRMERAIABMGW-HSZRJFAPSA-N 482.602 5.217 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C(C)C)cc4)cc3)CC2)cc1 21124047 HSRKIEZKTGPWDN-UHFFFAOYSA-N 455.602 5.587 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(F)c(Cl)c5)o4)c3)oc2cc1C 21578773 UCOUVSSPMXDLPU-UHFFFAOYSA-N 474.919 7.725 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 22431539 LWKOLJYURUUCNM-RUZDIDTESA-N 498.620 5.242 0 40 JKAB Cc1noc(CSc2ccccc2C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)n1 22523510 DKLMKYSXSZZRJP-UHFFFAOYSA-N 491.425 6.277 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1C 22525912 GQJGISVBCLLOLQ-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB CCOC(=O)CCn1nc(-c2cccc(Br)c2)cc1-c1cccc(Br)c1 22714212 OICBNEKNKIJDAW-UHFFFAOYSA-N 478.184 5.695 0 40 JKAB CCc1ccc(NC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccccc2)cc1 23125757 PFUSRGQOLAHLNH-UHFFFAOYSA-N 476.623 6.055 0 40 JKAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1 23126505 LCIJNKQOXVFRGE-UHFFFAOYSA-N 498.670 5.028 0 40 JKAB O=C(c1sccc1-c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24600878 VKJMIQXIEUZXBS-UHFFFAOYSA-N 451.901 5.445 0 40 JKAB O=C(Nc1nccs1)c1ccc(/C=C2\SC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 27229725 FXWLTIFIQCROND-YBEGLDIGSA-N 475.473 5.655 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccccc1Br 32116598 GFOFQGJCUJVLJG-UHFFFAOYSA-N 488.135 5.978 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(F)cc3F)c2c1 32985768 VCNVLPHEUSDDOB-UHFFFAOYSA-N 462.452 5.374 0 40 JKAB CCOc1cc(-c2ccc(C)cc2)nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc12 32986758 OXLFSZWGLCLMAA-UHFFFAOYSA-N 451.570 5.571 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OC)c1OCc1c(F)cccc1Cl 33741408 BSVOUERDKFDABG-NRFANRHFSA-N 488.968 5.835 0 40 JKAB COc1c(I)cc(C(=O)Nc2cccc(C)c2)cc1OCc1ccccc1 34689848 TVGRNTXNCOIJCP-UHFFFAOYSA-N 473.310 5.440 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)CN2CCN(c3ccccc3OC)CC2)c2ccccc21 35526365 ZRIVSTQRSFAJJW-UHFFFAOYSA-N 453.586 5.342 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C(C)(C)C)C2 35535857 PDFHRKNATJKENA-VLECTGLKSA-N 479.661 6.547 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4)c4c(CC)cccc34)NC2=S)cc1 39556499 DDLBNSAPIYFCNH-ONUIUJJFSA-N 481.621 5.913 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C1=O 39857483 SCEADJOUVNDNDV-HMAPJEAMSA-N 451.931 6.169 0 40 JKAB O=c1c2sccc2n2c(SCc3cccc(Br)c3)nnc2n1Cc1cccs1 45924517 SCDVXOJJKAQPRH-UHFFFAOYSA-N 489.445 5.270 0 40 JKAB CC(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3nc4c(-c5ccccc5)csc4c(=O)[nH]3)C2)cc1 49421142 ILMDDVNAOLVNNO-JOCHJYFZSA-N 486.641 5.308 0 40 JKAB Cc1cccc(OC(F)F)c1NC(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1 58305578 MTDVWIZIPXLYKD-UHFFFAOYSA-N 461.921 6.270 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccccc2-c2nn3c(C)nnc3s2)c1Cl 59294447 CWSZGZYYEIHMQI-UHFFFAOYSA-N 496.807 5.756 0 40 JKAB CCc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 64558196 USGQHUAYGNKLCD-QFIPXVFZSA-N 467.974 5.542 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 67216660 QOISXYVZKRZOGY-UHFFFAOYSA-N 492.409 5.493 0 40 JKAB COc1ccc(-n2c(SCc3ccccc3C(F)(F)F)nc3ccccc3c2=O)c(OC)c1 67258927 RDFHGUINQQDSNP-UHFFFAOYSA-N 472.488 5.714 0 40 JKAB Clc1ccc(/N=c2\oc3ccc(Br)cc3cc2-c2nc3ccccc3[nH]2)cc1 100397448 DLVDETVZFAQYJQ-LVWGJNHUSA-N 450.723 6.624 0 40 JKAB COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=S)Nc2ccccc2)cc1 100425063 QGRFQIROZRHRLY-MHZLTWQESA-N 483.637 7.358 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(O)=C2[C@@H]1c1cccs1 100426345 HMONIMRXFALQGK-CLYVBNDRSA-N 458.583 6.717 0 40 JKAB CCn1c2ccccc2c2cc(N/C=C3/C(=O)N(c4ccc(C)cc4C)C(=O)c4ccccc43)ccc21 103004596 UQSNZXBTHLTYFU-ZXVVBBHZSA-N 485.587 7.071 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@H]1c1ccc(OCc2cccc(C)c2)cc1 105093861 MPTWGZMHGMNTAE-DEOSSOPVSA-N 479.001 5.331 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)N1Cc1ccccc1Br 106732343 CRCWLZQKOPHUGP-ODLFYWEKSA-N 458.308 6.085 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1OCc1cccc(Cl)c1 107034190 CRJVDWDJLPEISR-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)C1 118923801 MOCXVMUOQCSGGF-AHNSTQOESA-N 458.727 7.464 0 40 JKAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1sc(C)c(-c3ccc(C(C)C)cc3)c1C(N)=O)[C@@H]2C(=O)O 169300808 IIMCIONEANYPFY-XHIHJMKYSA-N 480.630 5.578 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1c(F)c(F)c(F)c(F)c1F 169527712 RKKPOMVVWXFLBL-CPLUKWAASA-N 493.431 5.806 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 214800949 JXWFESYMPDBGGS-VXLYETTFSA-N 498.309 7.509 0 40 JKAB O=C1S/C(=C/c2ccc(O)c(Br)c2)C(=O)N1Cc1ccccc1Br 214970025 KXXKLCGQHYGGRV-OVCLIPMQSA-N 469.154 5.154 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 222589641 DVDJAJYTCDXKSD-NRFANRHFSA-N 495.845 5.122 0 40 JKAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 222849781 TVJHRPCKDAHGKS-VQTJNVASSA-N 460.372 5.624 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1)c1ccc2c(c1)CCCC2 223068028 FMTHPZUMGGFKMP-AREMUKBSSA-N 476.642 5.864 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n(-c2cccc(Cl)c2)c1C 223333287 SNRHVVZKPSONBO-JWQCQUIFSA-N 477.033 6.217 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 223527468 NUSOMNPXINAPGU-IDISGSTGSA-N 493.047 5.446 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)(C)C 223672257 DCFSRVXEAIOEFY-HSZRJFAPSA-N 468.638 5.094 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 223814692 WBZNSFSAXFUGBB-MRXNPFEDSA-N 465.446 5.562 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2C)cc1C 223947358 BBNJGYRUUNRQCY-UHFFFAOYSA-N 456.995 5.039 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)c(Cl)c3)ccc2Cl)c1 224140796 NPYNRZQUHQEPPL-UHFFFAOYSA-N 493.412 5.220 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)c1 224249182 BADZGBVXTVBXLD-DNQXCXABSA-N 480.420 7.134 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1C 224265075 JYBFEJIPUVIUDL-KAYWLYCHSA-N 458.675 6.799 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 224293181 HBRSPVDOGCGEGE-IBGZPJMESA-N 471.022 5.284 0 40 JKAB CC[C@@H](C(=O)Nc1ccc2c(c1)oc1ccccc12)N(c1ccc(Cl)cc1)S(C)(=O)=O 224307254 SMNGXVXRJMTYDG-FQEVSTJZSA-N 456.951 5.423 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224391022 VOALMSICUFSKGZ-HXUWFJFHSA-N 471.425 5.309 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 224411057 URUKXEWHWNTACJ-PKTZIBPZSA-N 482.005 6.795 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1C 224474841 CDQLOBXNWGKSOE-RPBOFIJWSA-N 459.018 6.320 0 40 JKAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224681549 SZYQLLQGWFCIHD-UHFFFAOYSA-N 498.048 5.057 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 224790315 HYIWAUQTEFTGTG-QGZVFWFLSA-N 479.473 5.952 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224964169 JVWGIHYCSZASRX-MUUNZHRXSA-N 472.604 5.376 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 225035902 FYIPQCHVUXUFLQ-RUZDIDTESA-N 452.664 5.652 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SC(C)C)s3)ccc2Cl)c1 225128912 OSXNMDZZFQOXIL-UHFFFAOYSA-N 497.067 5.362 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1Cl 225136410 UCCHBRRGHXXGGA-DHIUTWEWSA-N 482.053 5.889 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1C 225193409 PPEPQYBQVRYCKF-FQEVSTJZSA-N 485.466 5.475 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c(C)c1 225247967 RNTRIORYOGLRGX-LJAQVGFWSA-N 498.667 5.771 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225303948 BZUPZFQDNCAXBD-QZTJIDSGSA-N 493.475 6.002 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(OCCSc3ccccc3)cc2)c2ccccc2O1 225413348 KHJVBHVPEQAHRJ-VWLOTQADSA-N 461.627 6.670 0 40 JKAB COc1cc(CNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)ccc1OC(C)C 225531895 GSKMZMQLVFQERB-UHFFFAOYSA-N 490.669 6.498 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(-c2ccccc2)c1 225561072 SLJAQHZXBVHXTO-WUFINQPMSA-N 495.652 5.436 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(OCc2ccccc2Cl)cc1 225600744 ZZCBQLHFMJQYNP-UHFFFAOYSA-N 468.003 6.315 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 225677605 OFMSIGOBVOFLKX-INIZCTEOSA-N 485.452 5.555 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 225740006 ZRKUIEFBUZBVHL-MUUNZHRXSA-N 472.629 5.258 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 225748799 KZNGBNZTEKMMSQ-SPLOXXLWSA-N 487.830 6.051 0 40 JKAB COC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)ccc1OC(C)C 225752066 PCRVQEBQWWYORR-UHFFFAOYSA-N 450.362 6.018 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cccc(OCc2ccccc2Cl)c1 225777123 NXHIPSQLFGIUIW-UHFFFAOYSA-N 472.028 7.639 0 40 JKAB Cc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922558 GNSHKWMPPATLND-UHFFFAOYSA-N 490.032 5.748 0 40 JKAB COc1ccc(NC(=O)C2(C)COC(c3cccc(C(F)(F)F)c3)OC2)cc1C(F)(F)F 225954489 CWLVOWKAKIUPFT-UHFFFAOYSA-N 463.374 5.423 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 229600726 LVLYEPAAFQPDFO-XZSHTLEFSA-N 476.576 5.275 0 40 JKAB CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1CC1=NCCc2cc(OC)c(OC)cc21 252079223 FBRKYRSUSJWLHH-JYMRHQFYSA-N 478.633 5.102 0 40 JKAB biogenic,in-vitro CC(C)Cc1nc(COc2ccc(Cc3ccccc3)cc2)c(C(=O)O)cc1-c1ccccc1F 257291293 QGJLCQXIIKAOHW-UHFFFAOYSA-N 469.556 6.954 0 40 JKAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)cc2C)cc1Cl 408669116 WNSSVGSJCZUIHS-UHFFFAOYSA-N 481.774 5.010 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(F)cc4)c(OC)c3)S2)cc1 408779637 GUNLKWYARLLZRZ-SCRHHBKZSA-N 499.007 6.229 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc(OC)c1OC 408818555 XEGYCYSTFZTBNZ-ULWLBBBNSA-N 467.611 5.766 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1OC 409059591 QWVJNQHTPGOVIM-YBEGLDIGSA-N 468.756 5.751 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)Cc2c(Cl)cccc2Cl)cc1 409093435 ZDLUZUPYDUOIJX-UHFFFAOYSA-N 499.366 5.410 0 40 JKAB CCOc1cc(/C=C2\Sc3ccccc3NC2=O)ccc1OCc1ccc(Cl)cc1Cl 409107301 QSPIFTPADQOHGS-FMCGGJTJSA-N 472.393 7.056 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)NCc1ccco1 409126916 BUPCARVZZBKDHP-JJFYIABZSA-N 491.956 5.445 0 40 JKAB Cc1cc(-c2ccc(/C=C3/C(=O)N(c4ccc(Cl)cc4)C(=S)N3C)o2)ccc1Br 409141259 UTZCWJMVEVHDAU-UNOMPAQXSA-N 487.806 6.275 0 40 JKAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O 409157941 WYZHHGIBULFQQS-UDWIEESQSA-N 452.919 5.177 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CCC(=O)Nc3cccc(Cl)c3C)cc2)cc1 409178947 KZMDACXWXUTTKA-UHFFFAOYSA-N 493.943 5.321 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C1=O 409212547 NAFQVDGYFBCHTM-KQWNVCNZSA-N 478.570 5.100 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccccc1Cl 409362290 USDHMGRPYZHIGO-UHFFFAOYSA-N 479.831 5.729 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4c(C)cc(C)cc4C)C3=O)o2)cc1 409373358 HTNDKNXVGULFEN-YDZHTSKRSA-N 488.565 5.749 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3coc4c(Cl)cc(Cl)cc4c3=O)C2=O)cc1 409376149 VENIATAKBVBFFE-FMQZQXMHSA-N 489.336 5.083 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2cc(Cl)ccc2C)c1 409379446 XQVVPKDOEDTWGO-QHCPKHFHSA-N 498.004 5.434 0 40 JKAB CCOc1ccccc1-c1cc(-c2ccc(F)cc2OCC(=O)O)nn1Cc1ccccc1OC 585265084 UPIRCHSDXQHRBE-UHFFFAOYSA-N 476.504 5.275 0 40 JKAB CCc1cc(C(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)N(C)C3)CC2)cs1 643563717 OXEBIVSZRYFIMA-UHFFFAOYSA-N 482.690 5.577 0 40 JKAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCC3CCC3)Cc3ccccc31)N2Cc1nccs1 643578150 NUACFULHTJXBLQ-RPBOFIJWSA-N 494.705 5.232 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Br)n1-c1ccccc1 863309 XPXBCFHASMDWNE-UHFFFAOYSA-N 479.403 5.736 0 40 JKAB CC(C)OC(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1 901540 VSIYQBPTEKDBHE-UHFFFAOYSA-N 481.521 5.520 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1 922447 AINQXZRGIWTESN-VWLOTQADSA-N 482.671 5.580 0 40 JKAB CC(C)c1ccccc1NC(=O)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 936099 NMBYMVUKCGRGFK-UHFFFAOYSA-N 473.960 5.494 0 40 JKAB O=C(c1ccc(Br)cc1)c1cc2cc(Br)cc(Br)c2o1 1043374 RKRTYRYBZLXLGC-UHFFFAOYSA-N 458.931 5.951 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 1378304 RBBKKKBZLBBPOQ-JOCHJYFZSA-N 452.986 5.008 0 40 JKAB Clc1cccc(-n2cc(-c3ccccc3)c3c(NCc4ccc5c(c4)OCO5)ncnc32)c1 1447622 XCZROIQFEBPEJY-UHFFFAOYSA-N 454.917 6.082 0 40 JKAB O=S(=O)(c1ccccc1)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@]1(Cl)Br 1712205 WZFACOQZAJGHLM-UJKMTWAASA-N 459.792 5.450 0 40 JKAB CCOc1ccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 1747162 ZNDINKXBMAUECY-UHFFFAOYSA-N 491.660 7.597 0 40 JKAB CCCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc2c1 1770215 HKHFNBUQLJKJFN-AWEZNQCLSA-N 464.436 5.598 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1 1786346 DOMMBZCQESKYLH-UHFFFAOYSA-N 462.384 5.855 0 40 JKAB CC(C)c1nc2sc3c(SCC(=O)c4ccc(Cl)cc4)ncnc3c2c2c1CCCC2 1819397 VKFCCUBESCAZDB-UHFFFAOYSA-N 468.047 6.870 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1sc2ccccc2c1Cl 1866375 HODFUZQJRTXZOL-UHFFFAOYSA-N 497.995 6.691 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(O[C@@H](C)C(=O)OCc2ccccc2)cc1 1916122 STAOYESRGQREAT-NRFANRHFSA-N 459.586 6.696 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3o2)c(OC(=O)c2ccccc2C)c1 2060810 MTRLDECSVGBGIP-UHFFFAOYSA-N 462.505 6.583 0 40 JKAB Cc1cc2oc(=O)c(Cc3ccccc3)c(C)c2c2occ(-c3ccc(Br)cc3)c12 2092917 YLONKZMWMPGONE-UHFFFAOYSA-N 459.339 7.176 0 40 JKAB biogenic COc1ccc(CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(C(C)C)cc4)N3C2=O)cc1 2096456 MUVJUJSWKCPHIW-IAPPQJPRSA-N 479.580 5.778 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 2103616 HWEUNHMVJLXNQL-MHZLTWQESA-N 467.565 6.021 0 40 JKAB biogenic COc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc23)cc1 2148963 SDDZFSHXVIIXRN-QFIPXVFZSA-N 495.572 5.622 0 40 JKAB biogenic CC(C)Oc1ccccc1OCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 2228953 HTNZYEGLMOORNG-UHFFFAOYSA-N 477.004 6.753 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1OC 2246153 RRSNSRLPLYTGPP-LOSJGSFVSA-N 490.922 5.301 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)sc1C 2405188 GEWZOFYSYVFADT-SFHVURJKSA-N 485.334 5.518 0 40 JKAB CCCC(=O)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2 2412627 SFXZJQAZUPMGLX-UHFFFAOYSA-N 469.387 7.840 0 40 JKAB CC(C)(C)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1 2418747 CPJQLMHTYOUAHW-IBGZPJMESA-N 450.947 5.950 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n(Cc3ccco3)c(=O)c2c1C 2421964 NSNXVOWPNZDIHP-UHFFFAOYSA-N 494.425 5.754 0 40 JKAB Cc1cc(C)c2c(N)c(C(=O)c3ccc(Cc4ncc(C(F)(F)F)cc4Cl)s3)sc2n1 2571522 UXIAIORAABLSGM-UHFFFAOYSA-N 481.952 6.446 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc(Cl)c(Cl)c(Cl)c1Cl 2633697 GCEUSNAUABGQCV-UHFFFAOYSA-N 483.204 5.122 0 40 JKAB CCOc1ccc(-n2c(SCc3ccccc3F)nnc2-c2ccc(Br)cc2)cc1 2656882 YDCPOYAREKLRNE-UHFFFAOYSA-N 484.394 6.527 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c([nH]c4ccccc43)c2=O)cc1 2720815 PTCVQICCDSTAOX-UHFFFAOYSA-N 488.544 5.136 0 40 JKAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccco1 3239883 DSKTZRSYFKIYNV-AWEZNQCLSA-N 460.408 5.043 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)N[C@H](C)[C@H](c3cccs3)N3CCCC3)cc12 3265076 QRDDWUOPKONADD-OPAMFIHVSA-N 485.078 6.066 0 40 JKAB COc1ccc(Cl)cc1C(=O)OCc1cccc(COC(=O)c2cc(Cl)ccc2OC)c1 3334097 SBDZMTIKLBAVES-UHFFFAOYSA-N 475.324 5.725 0 40 JKAB O=C(NCCc1ccc(Cl)cc1Cl)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 3339502 BYBHUJFEUWPOGX-UHFFFAOYSA-N 455.772 6.835 0 40 JKAB Cc1cccc(-n2c(SC[C@H]3COc4ccccc4O3)nc3sc(C)c(C)c3c2=O)c1C 3449289 IXVNRUGJYIYOSK-GOSISDBHSA-N 464.612 5.613 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccccc2Cl)cc1 4185978 FOVDADSBLURLNM-UHFFFAOYSA-N 470.823 6.951 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 4293067 DESKMGPXRKEZPC-VYPKCPFRSA-N 490.681 5.708 0 40 JKAB CCN(CC)CCC[C@@H](C)Nc1cc(/C=C/c2ccc(Cl)cc2)nc2ccc(N(C)C)cc12 5208922 NISGBOWRPWBUSX-FFXXTYGZSA-N 465.085 7.047 0 40 JKAB COc1cc(C2N(c3ccc(C)cc3)CCN2c2ccc(C)cc2)cc(Br)c1O 6245157 HHRREXKIVSXJEM-UHFFFAOYSA-N 453.380 5.806 0 40 JKAB CCOC(=O)C1=C(C(C)(C)C)O[C@]2(C(C)(C)C)O[C@@]1(C(C)(C)C)OC(C(C)(C)C)=C2C(=O)OCC 8384235 ACGVLRHQSNEIGM-NSOVKSMOSA-N 494.669 6.275 0 40 JKAB Cn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1ccc(NC(=O)c2ccc(F)cc2)cc1 8438308 LNWGMZVRDTZVPP-UHFFFAOYSA-N 474.605 6.463 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1ccccc1-c1ccccc1 8446071 LEEPTAWNNIMQCZ-UHFFFAOYSA-N 465.553 6.834 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 8455878 NVZPDAJZNMZKRY-RTBURBONSA-N 471.619 6.027 0 40 JKAB CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4cccc(C)c4)cc3)nc2s1 8603620 VJJNFJASLSLJPV-UHFFFAOYSA-N 462.575 5.194 0 40 JKAB Cc1ccc([C@H]2CC(c3ccco3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 8739512 SNNKJTWQANINHS-RUZDIDTESA-N 464.956 7.207 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccc(C)cc3)CC2=O)cc1 8752538 QASBIDKHKGBFNW-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB CCCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 8836434 BVDSFGDUKSFTSU-UHFFFAOYSA-N 494.548 5.270 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)cc3)oc2c1 8899409 PFQNMYQVTHXKCV-UHFFFAOYSA-N 489.786 7.398 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c(F)c1F 8900152 RJWVUNARRJYMSL-UHFFFAOYSA-N 485.220 6.619 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1 8901983 BHTVYZNWHWPGDJ-UHFFFAOYSA-N 498.048 5.651 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1cccc(-c2nc3ncccc3o2)c1C 8995606 MIHZGYDHCMNHBK-UHFFFAOYSA-N 452.308 5.530 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)c1C 9058069 FKDCFQFPTUDASI-UKRRQHHQSA-N 459.637 5.524 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 9156469 JJVHTRNSGTXBED-KRWDZBQOSA-N 471.648 5.083 0 40 JKAB O=C(NCCCn1ccc2ccccc21)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl 9205256 PMWLTJWBDUITEG-UHFFFAOYSA-N 485.968 5.055 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 9218239 POPFEXCVAAGCTP-QGZVFWFLSA-N 487.633 5.278 0 40 JKAB O=C(Nc1nc(-c2csc(NC(=O)c3cccc(Cl)c3)n2)cs1)c1cccc(Cl)c1 9404159 MNYQBOYXXVHYCL-UHFFFAOYSA-N 475.382 6.078 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)sc2c1 9424770 SZVKIKMMQDVVEX-MRXNPFEDSA-N 468.427 5.346 0 40 JKAB COc1ccc2nc(O)c(CN(c3ccc(C)c(C)c3)S(=O)(=O)c3ccc(C)cc3)cc2c1 9431101 AJOZXWFZEIKGFC-UHFFFAOYSA-N 462.571 5.270 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccccc3F)C2)cc1OC 9434091 BVZAMTXXTQOZIK-KRWDZBQOSA-N 473.298 5.190 0 40 JKAB COC(=O)c1cc(Cn2c([C@H](C)NC(=O)c3ccc(Cl)cc3Cl)nc3ccccc32)oc1C 9490932 FXEUTMHSXHTVMQ-ZDUSSCGKSA-N 486.355 5.570 0 40 JKAB C[C@@H](Sc1nnc2n1CCCCC2)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9503680 KZGAXBIFIQYHOS-BEFAXECRSA-N 469.998 5.109 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nc2ccc(F)cc2s1 9514485 QQUVPKDTOLVAOL-LJQANCHMSA-N 453.926 5.589 0 40 JKAB COc1ccc(C(=O)Nc2cccc(S(=O)(=O)Nc3ccc(SC(F)F)cc3)c2)cc1OC 9540597 XUCAKQNDRWRYHY-UHFFFAOYSA-N 494.541 5.072 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3ccc(F)cc3)c(OCC)c2)cc1 9850726 DUSFTWOOEMBRIR-UHFFFAOYSA-N 474.370 6.577 0 40 JKAB CCc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(CC)ccc32)cc1 9855901 BEPYLRKRLLMRLE-UHFFFAOYSA-N 456.517 5.135 0 40 JKAB COc1ccc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Cl 9933746 UFPWVVZKUMCHCB-INIZCTEOSA-N 489.967 5.460 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)[C@]2(CCC(c3ccccc3)=NN2c2ccccc2)S1 9969673 GEFBYGFYLVKQAL-AREMUKBSSA-N 456.571 5.475 0 40 JKAB Cc1csc(SCc2ccc(C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)cc2)n1 10656321 XWXGPXNJJFEECG-FQEVSTJZSA-N 452.580 5.136 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccc(Oc2ccccc2)cc1 11617335 CDHUYJHDRGZMPH-UHFFFAOYSA-N 482.630 7.948 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OCc4cccc(F)c4)c(OC)c2)CC(=O)O3)cc1 12370969 TZFAOYPALAACDG-NRFANRHFSA-N 474.488 5.253 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2c[nH]c3ccccc23)cc1 12474934 DSZWFQQZKMXJGR-LJAQVGFWSA-N 499.611 5.531 0 40 JKAB FC(F)(F)c1ccc(N2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2)nc1 12614535 HPPFELOAXQGAAH-UHFFFAOYSA-N 475.927 5.752 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)c3ccc(C(C)(C)C)cc3)cc2c1 12645124 QBWIKPUFYWVHGF-UHFFFAOYSA-N 474.626 6.128 0 40 JKAB COc1ccc2c(-c3cc4ccc(OCc5ccccc5Cl)cc4oc3=O)cc(=O)oc2c1OC 12882236 HDZKFJKXYATOJG-UHFFFAOYSA-N 490.895 5.816 0 40 JKAB biogenic Cc1cc(Br)c(NC(=O)CN2CCc3sccc3[C@H]2C)c(Br)c1 12928073 CDWZBVKSWOZVIW-LLVKDONJSA-N 458.219 5.139 0 40 JKAB O=C(c1ccccc1)n1nc(-c2cccc(Cl)c2)cc1Nc1ccccc1NC(=O)C(F)(F)F 13041524 IIKBRXNZVFJKCC-UHFFFAOYSA-N 484.865 6.136 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1cc(Cl)ccc1Cl)CC2 13061536 LDVMJAXAHLZXFT-QHCPKHFHSA-N 477.413 5.658 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13065030 JMLMKZONVXUWTI-RUZDIDTESA-N 486.664 5.473 0 40 JKAB O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nnc(-c2ccc3c(c2)OCO3)o1 13096629 BTMLRYSZXABASR-UHFFFAOYSA-N 475.913 5.778 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1 13117861 CZUFQWWMXJGMJX-DEOSSOPVSA-N 486.399 5.561 0 40 JKAB CCc1sc2nc(SCC(=O)N3CCC[C@H](C)C3)n(Cc3ccc(C)cc3)c(=O)c2c1C 13138207 JBFGLZBQVOIKCF-KRWDZBQOSA-N 469.676 5.036 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)o1 13163575 LGPIUVHXEDJSDP-HXUWFJFHSA-N 486.380 6.524 0 40 JKAB CCc1nn2cc(C(=O)c3cc(Br)ccc3O)cnc2c1-c1ccc(Cl)cc1 13563999 OJWGINKQACWFOD-UHFFFAOYSA-N 456.727 5.311 0 40 JKAB C[C@H]1C[C@H](N(C(=O)Nc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 13592737 NDVVEFWJJDJTEP-CPJSRVTESA-N 451.526 6.498 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13678330 QAVOQLUAXMYXSD-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB O=C(Oc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1)c1ccccc1 13809711 YPUMUFUQGLONMK-IXCJQBJRSA-N 480.951 6.802 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1 13952670 CAAQIVSCRLLIGF-UHFFFAOYSA-N 461.550 5.854 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c3ccccc3n2)cc1 13964033 XPAZECYNIIZHNF-UHFFFAOYSA-N 451.570 5.490 0 40 JKAB Cc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1S(=O)(=O)Nc1cccc(C)c1C 14153827 JUHKYRBEHINSHT-UHFFFAOYSA-N 450.604 6.097 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 14154441 HUHJKZVPSRLUOV-HSZRJFAPSA-N 473.019 5.229 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)c3ccc(NC(=O)CC(C)C)cc3)[nH]c2-c2ccc(C)cc2)cc1 14359563 OIZVSJRMEHACDK-UHFFFAOYSA-N 497.664 7.320 0 40 JKAB CC1(C)Cc2cccc(OCc3ccc(C(=O)Nc4ccc(Br)cc4)cc3)c2O1 15881142 PWCDVUAPPUMTHY-UHFFFAOYSA-N 452.348 5.994 0 40 JKAB COc1c(Br)cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)cc1Br 15947740 ODZISSJIPTWNRT-VPTHRUTESA-N 486.229 5.835 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1 16044778 VVMLDOYOGRSVTB-NRFANRHFSA-N 486.490 5.231 0 40 JKAB Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1N1C(=O)c2cccc(Cl)c2C1=O 16282443 CFSULMPQASQFFD-UHFFFAOYSA-N 473.838 6.112 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1 16637156 HEWZXNZIFLAWFY-UHFFFAOYSA-N 476.385 6.119 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2ccc3nc(-c4ccc(C)cc4)cc(OC)c3c2)CC1 16846324 WEGRDCZSVNGCQM-UHFFFAOYSA-N 467.569 5.190 0 40 JKAB Cc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccc(Cl)cc23)Cc2ccco2)c1C 17135680 FXJFLEJWQHVTJJ-UHFFFAOYSA-N 452.023 6.781 0 40 JKAB O=C(CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)Nc1ccc(Cl)c(Cl)c1 17207638 YLLVKXIKISSTDU-UHFFFAOYSA-N 489.811 6.886 0 40 JKAB N=C1C(C(=O)Nc2ccc(Cl)cc2)=C(Nc2ccccc2)S[C@@H]1C(=O)NCCc1ccccc1 18229925 QFJNJQMJUNJXDB-QHCPKHFHSA-N 491.016 5.096 0 40 JKAB CCN(CC(=O)Nc1ccccc1Sc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930315 YFSIGMMJGSHVJE-UHFFFAOYSA-N 491.034 5.149 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C(C)C)cc2)cc1 19933144 KBHDUOGBSDPISQ-GOSISDBHSA-N 468.575 5.025 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)cc2)S(C)(=O)=O)cc1 20481932 PZKVFKMBBNZQII-GDLZYMKVSA-N 498.648 5.789 0 40 JKAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCc3cccs3)C[C@@H](c3ccc(F)cc3)N12 20504065 WEZSMQLACBBAJC-XSGUUIGASA-N 489.616 5.503 0 40 JKAB biogenic,in-vitro COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=O)O 20569165 AZALBOXABMGNRY-WOJBJXKFSA-N 463.555 5.741 0 40 JKAB Cc1c(CC(=O)Nc2ccc(CN3CCOCC3)cc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 20623105 XPGIULZETRLSCU-UHFFFAOYSA-N 488.584 5.159 0 40 JKAB CCc1nn2c(nnc3c(=O)n(-c4ccc(Cl)c(C(F)(F)F)c4)ccc32)c1-c1ccc(OC)cc1 20735262 ZJETWUNBFWXDAN-UHFFFAOYSA-N 499.880 5.339 0 40 JKAB O=C(c1cc(-c2ccccc2)nc2ccccc12)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 21487124 HMGSNVGQWOJKBK-GMRSJOOMSA-N 499.570 7.525 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=O)c4nc(-n5cnnc5)ccc4Br)c3)nc2c1 21721239 FQWPOWYLSFDEPY-UHFFFAOYSA-N 489.333 5.048 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2)c1 22536895 HFTHRONCXBSIJU-JOCHJYFZSA-N 480.630 5.286 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)o2)cc1Cl 22711077 KZCFDMKPOPAQJW-DHZHZOJOSA-N 474.910 7.179 0 40 JKAB C[C@@H]1C[C@@H]1c1ccc(CN(C)C(=O)CSCc2nc3scc(-c4cccs4)c3c(=O)[nH]2)o1 24761360 OCNHLAZEELMYAZ-HIFRSBDPSA-N 485.656 5.321 0 40 JKAB FC(F)(F)c1cccc(N=P(N2CCCCC2)(N2CCCCC2)C23CC4CC(CC(C4)C2)C3)c1 25501511 CNHHTXNDLRDRAQ-UHFFFAOYSA-N 493.598 8.309 0 40 JKAB COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(-c3cc(-c4ccc(F)cc4)co3)cc2)cc1 27515754 JJGNZJBHRSBYDW-HHHXNRCGSA-N 497.526 6.028 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc3n2)cc1 27987229 HWOJGQMIQJSEPZ-UHFFFAOYSA-N 459.571 5.021 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)NC4CCN(Cc5ccccc5)CC4)c(C)c3cc12 30819170 PLXJGMPFDVLKDP-UHFFFAOYSA-N 472.585 5.178 0 40 JKAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N(C)[C@H](C)c1nc2ccccc2s1 31794778 RJKVTZRDSNVYQL-CYBMUJFWSA-N 460.481 5.343 0 40 JKAB Cc1cc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)ccc1Cl 31903590 YAWOWFZUACNMOB-LEWJYISDSA-N 490.003 5.267 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1 32116436 VOQRKACPMTWDDK-UHFFFAOYSA-N 473.598 6.417 0 40 JKAB Cc1ccccc1-c1noc(CN2CCN(C(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)CC2)n1 32371874 NWVBPINLHPAURJ-UHFFFAOYSA-N 496.489 5.282 0 40 JKAB C[C@@H](C(=O)c1ccccc1)n1nc(C(=O)O[C@H](C)C(=O)c2ccccc2)cc1-c1ccc(Cl)cc1 32936495 XNGXWTSVRJXXJY-RBUKOAKNSA-N 486.955 6.076 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 33724800 RRXMWNGGMHLCAQ-MRXNPFEDSA-N 486.041 5.297 0 40 JKAB Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2C=O)cc1Cl 35668608 HXXNKKCNGIWINX-UHFFFAOYSA-N 461.537 5.003 0 40 JKAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CCN(Cc2ccccc2Cl)CC1 39741787 RUVOGRXGGCQTGP-UHFFFAOYSA-N 466.984 5.587 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1 44086099 NUYNKIHBNFBWSG-UHFFFAOYSA-N 468.409 6.885 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 44802853 IKKPLYRCWSJAPC-UHFFFAOYSA-N 488.959 5.265 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 44899695 WIPPDRORFYOTGC-SANMLTNESA-N 474.582 5.745 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NCc1ccc(-c2nc3ncccc3o2)cc1 57333627 NVQZWMRGVRTNNB-FMIVXFBMSA-N 490.346 6.786 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)c1cccc(C)c1 57488025 VBWMPUORZJTGDJ-UHFFFAOYSA-N 470.019 5.554 0 40 JKAB Cc1cc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(Cl)cc23)ccc1Br 64471952 OVYHNOOMPHOMOB-UHFFFAOYSA-N 476.827 5.892 0 40 JKAB Cc1cc(NC(=O)CSc2ccc(NCc3ccc(F)cc3)nn2)ccc1Br 64945035 XRNIFSMUYHMJDB-UHFFFAOYSA-N 461.360 5.030 0 40 JKAB Cc1cccc(-n2c(SCC(=O)NCCC3=CCCCC3)nc3ccsc3c2=O)c1C 67217134 JFXGMWKZTXJIQU-UHFFFAOYSA-N 453.633 5.163 0 40 JKAB COc1ccc(OC)c(-n2c(SCc3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)c1 67258945 DSFOXJAGQPGGOX-UHFFFAOYSA-N 460.599 5.993 0 40 JKAB C[C@H]1[C@H](C)C[C@@H](C(=O)O)[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 70471843 FZRIRHAXJWMMFP-UWVYDUIGSA-N 456.711 6.945 0 40 JKAB COc1ccc([C@H](C)n2c(C)c3c(C)nn4cc(-c5cc(Cl)ccc5Cl)cc4c3c2C)cc1 72328175 DWYZNNXVEBWRPK-INIZCTEOSA-N 478.423 7.806 0 40 JKAB O=C(O)c1cc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c(Cl)cc1Cl 85342817 KRHGUDWGTCHORC-UHFFFAOYSA-N 453.734 5.625 0 40 JKAB CCOc1ccc(-c2c(C)s/c(=N\c3ccccc3)n2CCOC(=O)c2ccccc2)cc1 100239203 BLDXACKZJXBDQG-DQSJHHFOSA-N 458.583 6.013 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 102187828 WREFFVGYBCSQGV-ZZCKCESHSA-N 461.967 5.239 0 40 JKAB CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cc(OC)c(OC)cc1OC 102706444 BYUHXETVNIOFPF-SANMLTNESA-N 464.562 5.915 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc4ccccc34)C2=O)cc1Cl 102706722 KGDAWQUMZNCGLS-KKUQBAQOSA-N 468.940 5.853 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OCc3ccc(F)cc3)cc2)cc1 102789280 VPQAUGJTOGTEGR-JDXGNMNLSA-N 498.985 7.609 0 40 JKAB CCCCC/C=C/C/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(C)cc1)c1ccccc1 105383603 GSPPFJJUCULBDC-PCOOJICGSA-N 473.745 9.209 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccc(F)cc2)cc1 107626750 AUPRJCHPMCUJTH-UHFFFAOYSA-N 478.545 5.212 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1 107972026 CEKNXBCXOQFMMI-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)ccc1O[C@H](C)CC 215053195 WXARVCFCPMDZKM-NWGMWSOJSA-N 490.419 6.262 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 222706214 UBSRMNUWVSYKOL-NRFANRHFSA-N 467.462 5.559 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 222739605 JWSWLXRKTUOJSI-RUZDIDTESA-N 497.010 5.270 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 222788530 OKVSKBDAIDTRQK-NRFANRHFSA-N 485.839 5.666 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 223425119 DQJHJULHGGEZAS-CUNXSJBXSA-N 460.593 5.231 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223572484 IQTFKRMVIKKGML-FNZWTVRRSA-N 497.466 6.091 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 223684706 ZJNSEIKEDCBMOG-NEKDWFFYSA-N 474.620 5.622 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 223795204 XWXXDMZCOQHGRC-FQEVSTJZSA-N 485.839 5.749 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 223807141 ZXGVPQKNBIUHCX-QFIPXVFZSA-N 465.421 5.404 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 223897382 PDZPBKGAXDVHAZ-OAQYLSRUSA-N 469.384 5.235 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 223906040 ZOSWDZSLUBUYFX-DQEYMECFSA-N 457.578 5.255 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 223978082 QSJCVRCXJBQHLM-INIZCTEOSA-N 465.446 5.562 0 40 JKAB Cc1cccc(Nc2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)cn2)c1 223999776 VIOQTKMNVFMJGE-UHFFFAOYSA-N 465.066 6.976 0 40 JKAB COc1ccc(N(CCCC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)cc1Cl 224052154 VJMJMWAOJYHNRU-UHFFFAOYSA-N 486.977 5.433 0 40 JKAB Cc1cccc(CN(C(=O)CSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224226947 UPRCQGDWCLJMTK-AREMUKBSSA-N 474.670 5.642 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccccc3C(C)C)c2)cc1 224235867 AFNJERLZGSXCAM-UHFFFAOYSA-N 475.585 6.607 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)c1 224249085 BADZGBVXTVBXLD-RPWUZVMVSA-N 480.420 7.134 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccc2ccccc2c1 224314667 CONJPNJVQWJKCC-UHFFFAOYSA-N 489.571 7.259 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 224348919 WRYODMHMZBIFNE-RPBOFIJWSA-N 469.566 5.779 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1ccccc1 224462506 ZVGGNNRSLKOFCY-CLJLJLNGSA-N 473.045 6.379 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224551897 BYWWCWLPZSQYBB-JOCHJYFZSA-N 481.489 5.806 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1ccc2ccccc2c1 224645515 OQWLLHSLVJDYIG-UHFFFAOYSA-N 455.510 5.476 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1c(F)cccc1Cl 224675129 UGFRIBOGXDSXPT-INIZCTEOSA-N 481.008 5.328 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224738221 FNVOJEBBUNHKKX-MUUNZHRXSA-N 488.697 5.701 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1)c1ccccc1F 224755584 GNMAJNPYJYCUOV-UHFFFAOYSA-N 489.572 5.030 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 224759534 MXGXYMQQNBLXIA-KRWDZBQOSA-N 463.405 5.238 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 224799461 QISZWAREIWNJGN-HXUWFJFHSA-N 485.839 5.605 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)NCC(C)C)cc1 224803631 UARIZBCYLILIJQ-DEOSSOPVSA-N 477.476 6.068 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc(F)cc1F 224812325 GOLDKXIHHRRLQT-UHFFFAOYSA-N 458.486 5.049 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 224818472 PAAFVDSJYFUXOS-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 224848592 NBNNQZILEDQTJX-MRXNPFEDSA-N 497.850 5.892 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 224849356 MSCAXJMGELPNPE-SFHVURJKSA-N 493.500 6.093 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1C 224867215 XAGGNKHJTQXGFL-LJQANCHMSA-N 475.460 6.019 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)o1 224883810 UKNMCLWZPCSQEY-RPWUZVMVSA-N 496.419 6.840 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1Cl 224884130 APFPIAOFTCRTOE-DNQXCXABSA-N 496.419 6.840 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)ccc1F 224897284 MOCLONWEDFIOIT-SVBPBHIXSA-N 470.617 6.173 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)ccc1F 224908834 UXIRTWQMPOWRIU-RPBOFIJWSA-N 477.008 6.459 0 40 JKAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1OC 224925800 FYPOBQSWUPNKCM-HSZRJFAPSA-N 465.977 6.816 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224946804 JUTYOVHVSHSGDV-UHFFFAOYSA-N 475.386 7.148 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)cc1Cl 224951779 UJLMYWHLBWVRKZ-RPBOFIJWSA-N 490.032 5.723 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 225121308 POYNSPUDNCZTHV-HHHXNRCGSA-N 472.629 5.783 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 225275533 GUGMICRGZUWUFE-RUZDIDTESA-N 489.487 6.409 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(F)cc1 225369207 NSGYHUQYXHOOQY-MHZLTWQESA-N 476.592 5.069 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 225481415 PAWLIJRMFNHXBR-VWLOTQADSA-N 497.010 5.414 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1C1CCCC1 225502536 YWBCSTYAKKYZGP-FTJBHMTQSA-N 473.646 5.226 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1 225568906 AOUOUKJROUGTDF-IZZNHLLZSA-N 475.662 5.391 0 40 JKAB Cc1ccc(OC[C@@H](C)NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225642580 YNJONXMIEFBYMQ-HXUWFJFHSA-N 460.643 6.277 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225741654 OZMSCNBGADSHIO-NDEPHWFRSA-N 472.629 5.040 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)ccc2n1Cc1ccccc1Cl 225797540 XOMALWGMVNKEEM-UHFFFAOYSA-N 499.828 5.872 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1 245377198 IUIQRGPGPXBRHV-JYEBCORGSA-N 450.648 6.098 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cc(-c4cccc(OC)c4)n[nH]3)o2)c1 257307593 SZJMZBUUEGLXJU-VWLOTQADSA-N 472.545 5.040 0 40 JKAB Cc1ncsc1-c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)ccn1 257329299 XJGSTYIBNBDUIH-LJQANCHMSA-N 462.550 5.251 0 40 JKAB Cc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 260712703 JUWHQPCAQHVCHC-SFHVURJKSA-N 472.102 5.863 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Oc3ccccc3-c3ccccc3)cc2)C1)c1cccs1 408639183 WBNCRTBJTIUXRF-NRFANRHFSA-N 497.572 5.986 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C2)cc1 408639489 XWFMSTAJHGXHMZ-JTHBVZDNSA-N 499.607 6.252 0 40 JKAB Cc1cc(C)cc(N2C[C@@H](C(=O)Nc3ccc(Oc4cc(C)ccc4C(C)C)cc3)CC2=O)c1 408642409 OPPJUHNZLONCKD-QFIPXVFZSA-N 456.586 6.519 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1 408644540 GOROMJSIWDJEDI-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)C(=O)[C@@H]2C1 408681036 IWXIYIYBEYLNCT-JWQCQUIFSA-N 452.510 5.577 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1 408693995 GRJLKKOGIYHTCQ-UHFFFAOYSA-N 478.166 6.800 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(Cl)cc2)c1 408699253 SLOFFZLWVFKNCQ-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cc(OCC(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc(C)c1Br 408714194 KXOCKDARONRYQM-UHFFFAOYSA-N 486.410 5.451 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 408972131 SMWBLOKKYQFVHM-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB CC1=C(C(N)=O)[C@@H](c2cccc(Cl)c2Cl)NC(SCC(=O)Nc2ccccc2C(C)C)=N1 408992273 SSBNIVSVMFHKSR-OAQYLSRUSA-N 491.444 5.248 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OC 409051236 JNSUZRXJYHDKTN-ODLFYWEKSA-N 496.354 5.111 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(Cl)cc1 409064937 RDTZUCAHQHQJGJ-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(Cl)cc1Cl 409067511 YMFMUOMPMAPLCK-UHFFFAOYSA-N 497.831 5.154 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1ccccc1 409073355 HCJBJZNJBLAABG-RGVLZGJSSA-N 469.324 5.678 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccc4c(c3)OCO4)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 409111636 BHYSSSCCXXPDCR-GOSISDBHSA-N 490.625 6.441 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3c(CC)cccc23)C1=O 409126512 BSDPVNXGTOLISN-XKZIYDEJSA-N 470.997 6.881 0 40 JKAB CC(C)Oc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccc(C(C)(C)C)cc4)cc3n2)cc1 409148685 ZSHLQCGVSGCSKA-UHFFFAOYSA-N 453.508 7.167 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2)cc1 409174303 RMQZWMBDZLGKQK-GDLZYMKVSA-N 498.600 6.058 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c(Cl)c1Cl 409181194 YVQARQQJRFMOCF-AWEZNQCLSA-N 479.385 5.294 0 40 JKAB CCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)c(Cl)c2)C1=O 409210540 KUHSVBLEUKDXGR-RQZCQDPDSA-N 495.782 5.176 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O 409245727 YGQVEXVYUZGFQK-KGENOOAVSA-N 493.972 5.031 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]23)cc1 409331938 FQXWVXXHVGYTOI-VLQWODCGSA-N 493.559 5.142 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c2ccccc2)cc1 409332135 JYYNQAAHPIXTGK-XIEYBQDHSA-N 455.941 7.320 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(-c4ccccc4)cc3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409354594 ILZIZLSCSJSUCW-OTPAQWSUSA-N 458.524 6.269 0 40 JKAB CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cc2ccccc2o1 409357016 IDGKTRXTUICELY-UHFFFAOYSA-N 493.333 5.483 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409358911 HSTMKYNCLZLUBT-UHFFFAOYSA-N 458.628 5.527 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409409650 JERDYDCPZFYKFG-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CCOC(=O)/C(NC(=O)OC(C)(C)C)=C(\c1ccccc1)c1ccc(OCc2ccccc2)cc1 575436786 SEZGDIZEAMXBOH-QPLCGJKRSA-N 473.569 6.113 0 40 JKAB O=C(c1cc2ccccc2cc1O)N1CCC[C@]2(CCCN2Cc2cc(F)ccc2F)CC1 585100442 XFFGBFNMHBPGTK-MHZLTWQESA-N 450.529 5.485 0 40 JKAB Cc1onc(C(C)C)c1C(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1CC(C)C 643582091 OLQWPKURAXWTJP-QHCPKHFHSA-N 461.606 6.168 0 40 JKAB C[C@@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccc4ccccc4c3)cc(O)c2C(=O)O1 1614467738 HGXOCQPCCRQXJJ-HXUWFJFHSA-N 458.554 6.606 0 40 JKAB biogenic CCCC[C@H](CC)Cn1[nH]c2c(Br)c3[nH]s[nH]c3c(Br)c2[nH]1 1776011043 TZILUTJNACRBQC-QMMMGPOBSA-N 451.232 6.034 0 40 JKAB Cc1ccc2c(c1)N(C(=O)CN1CCN(Cc3ccccc3)CC1)C(C)(C)C[C@@]2(C)c1ccccc1 2033970146 DANDRVXBLVHVPV-YTTGMZPUSA-N 481.684 5.634 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)cc1Br 706323 HINLVJVUTPWWRL-UHFFFAOYSA-N 451.324 5.142 0 40 JKAB CC1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)c(Cl)c2)N3)CC1 866851 DADVXYDZZDZGMA-WBVHZDCISA-N 461.315 5.722 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3Cl)n2C[C@H]2CCCO2)c(C)c1 890206 NVSSQXDAUXDDEV-GOSISDBHSA-N 486.041 5.070 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)c(C)c3)n2-c2ccccc2)c1 892206 XNHZVQYTHBHHFE-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB Cn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nnc1-c1ccccc1Br 976879 GECJQGHVJDUOFC-UHFFFAOYSA-N 479.403 5.702 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(I)cc2CC)cc1Br 1255630 JTBGLIYUEZDTKP-UHFFFAOYSA-N 474.136 5.267 0 40 JKAB CCCc1nc2ccc(NC(=O)C3CC3)cc2c(=O)n1Cc1ccc(-c2cccc(OC)c2)cc1 1331505 DVTAHUFIERXHBN-UHFFFAOYSA-N 467.569 5.421 0 40 JKAB Cc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(Cc1cccs1)C(=O)c1cnccn1 1332088 LTYQAFACJJZGFG-QHCPKHFHSA-N 460.534 5.008 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 1371117 XFHHYWCBESQXGC-QHCPKHFHSA-N 467.013 5.317 0 40 JKAB Clc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1 1447591 UKIZVOVOTIZFKB-UHFFFAOYSA-N 454.917 6.082 0 40 JKAB CCSc1nc2sc3c(c2c2nnc(SCc4ccc(OC(C)C)cc4)n12)CCCC3 1825420 UMROOIHEVKJOBE-UHFFFAOYSA-N 470.689 6.409 0 40 JKAB CSc1nnc2c(n1)O[C@H](c1ccc(C(C)(C)C)cc1)Nc1ccc(Br)cc1-2 2073703 ITZZIFWDGJBIFK-GOSISDBHSA-N 457.397 5.824 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2079341 VSPGWDQLGUMLCC-QGZVFWFLSA-N 474.354 6.401 0 40 JKAB CCc1cc(=O)oc2c(C)c(OC(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)ccc12 2095687 HRKXPQXIOJCIIY-RUZDIDTESA-N 471.509 5.237 0 40 JKAB biogenic CCn1c2ccccc2c2cc(-n3c(-c4ccc(F)cc4)nc4nc5ccccc5nc43)ccc21 2257180 IKQIFSJENHUSMT-UHFFFAOYSA-N 457.512 6.903 0 40 JKAB CCCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 2317388 KZJDMNBTBLLVLP-KRWDZBQOSA-N 454.621 5.003 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@H]2c2ccccc2F)cc1 2327951 WRMQWJGFBDQMNQ-XMMPIXPASA-N 457.501 5.345 0 40 JKAB Clc1ccc(-c2nc3c4cnn(-c5ccc(Cl)c(Cl)c5)c4ncn3n2)cc1Cl 2404425 GPNJZGWEZZBQKM-UHFFFAOYSA-N 450.116 5.744 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2cc(C)c(Cl)c(C)c2)cc1 2435178 HKNGVRQSTDIIDR-UHFFFAOYSA-N 491.031 6.982 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 2436895 GTLFHNDBHWJZIZ-UHFFFAOYSA-N 474.800 6.870 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1-c1ccc(Cl)cc1 2446443 PVQBKCGIPWMTNS-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)cc1 2450393 CGBWCBYOJLXWPI-UHFFFAOYSA-N 498.439 6.038 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)c2ccc3c(c2)-c2ccccc2C3)s1 2617328 VKKRRLVZZDUNGV-UHFFFAOYSA-N 459.596 6.227 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)nnc2-c2cccc(C)c2)cc1 2629169 RELZPDKDKNBADW-UHFFFAOYSA-N 474.586 5.374 0 40 JKAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CCOc1ccc(Cl)cc1Cl 2640661 NIMNHHNIGMDEMK-XMMPIXPASA-N 455.341 5.062 0 40 JKAB CC[C@@H](C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1 2650912 NGEXIQIGWQKHIN-MRXNPFEDSA-N 457.043 5.892 0 40 JKAB CCOc1ccc(CN(C)CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OC 2650919 ZPSJQNJFGUIBFC-UHFFFAOYSA-N 466.965 5.049 0 40 JKAB Cc1cc(C(=O)CSc2cc(Cl)ccc2Cl)c(C)n1C[C@@H]1COc2ccccc2O1 2663764 UKGCQIOSFNQWGS-QGZVFWFLSA-N 462.398 6.227 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(OC(F)F)cc2)N2CCC(C)CC2)c1C 2667942 YTYUZCPKVOCSHM-JOCHJYFZSA-N 474.573 6.633 0 40 JKAB CCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 2751299 IUMVOELZXZNTTF-UHFFFAOYSA-N 464.348 6.811 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccccc23)sc(C)c1C 2753784 XABNIDOPSHFXJG-UHFFFAOYSA-N 458.583 6.742 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cc(Cl)ccc1Cl 2798884 REIWHJWKXMFKGT-NSHDSACASA-N 472.319 6.589 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccccc1OC)N(C(=O)Nc1cccc(Cl)c1)CC2 3005755 FNOSOBAWVVBPAQ-NRFANRHFSA-N 482.964 5.576 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)cc4)c3N2)cc1OC 3012572 IMRBYQOCPFRLFD-YLJYHZDGSA-N 460.456 5.121 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N(c1ccccc1)C(C)C 3289482 NESPPZNWUBBQPW-UHFFFAOYSA-N 483.688 5.734 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ncc(Cl)cc1Cl 3301822 LTLMWNSVSAISHU-UHFFFAOYSA-N 462.387 5.428 0 40 JKAB CCc1ccc(N(C(=O)COc2ccccc2Cc2ccccc2)c2nc3ccccc3s2)cc1 3333621 BAPHKINIRYLYHI-UHFFFAOYSA-N 478.617 7.193 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 3340189 MVXZHOGXJUQVEF-UHFFFAOYSA-N 459.571 5.521 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc3c2c(C)nn3-c2ccc(Cl)cc2)s1 3348771 VGGNFBGYBLZZQS-UHFFFAOYSA-N 450.394 7.740 0 40 JKAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)Nc1c(Cl)cccc1C(F)(F)F 3383655 MYFMYMDTCATUQY-UHFFFAOYSA-N 450.631 5.626 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc3c(s2)CC[C@@H](C)C3)c(C)n1C[C@@H]1COc2ccccc2O1 3390076 QTXJPXPGTFDICK-OXQOHEQNSA-N 479.598 5.171 0 40 JKAB CCOc1ccc2oc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c(C)c2c1 3413189 KAADHMFQDRBNMU-UHFFFAOYSA-N 456.804 5.003 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(c2ccccc2)c2nc(C)cs2)ccc1Cl 3554672 IBJRPMUPHKQMBF-UHFFFAOYSA-N 464.012 5.114 0 40 JKAB Cc1cc(OCC(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc(C)c1Cl 3655512 XFVXSSOQBMKOOG-UHFFFAOYSA-N 451.881 6.091 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 6281986 RKGNGPZFAYUHTG-UHFFFAOYSA-N 463.603 5.155 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cn2cnc3ccccc32)cc1 8676923 QWWYRGLARFIBDN-MUUNZHRXSA-N 484.600 5.157 0 40 JKAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCc1sc2ccccc2c1Cl 8724110 HDKANJQDEYTIPM-CQSZACIVSA-N 478.014 6.364 0 40 JKAB Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccc(F)cc3)s2)cc1C 8742594 ZRGFRCRJFOYPBW-UHFFFAOYSA-N 464.591 6.897 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)c4ccc(Cl)cc4)n12)CC(C)(C)OC3 8743714 QVFKHKYZSUAFJK-UHFFFAOYSA-N 473.023 5.381 0 40 JKAB Cc1ccc(OCCCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1C 8754743 DNOLGSLJVHBKEA-RUZDIDTESA-N 467.613 6.028 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCOc3c(C)cccc3C)CC2=O)c1 8758589 XTZXUUIWFAHWJW-OAQYLSRUSA-N 485.584 5.270 0 40 JKAB Br/C(=C\c1ccccc1)[C@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 8809560 MPUCDYIYEPESOT-ZKKRPBSMSA-N 468.394 7.183 0 40 JKAB COc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1OC 9042351 KZBRYFTWGZIAAD-RDPSFJRHSA-N 455.341 6.253 0 40 JKAB COc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2cccc(O)c2)cc1 9059737 PLMZJSBSHRGDLG-UHFFFAOYSA-N 457.533 6.840 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)ccc3O)nc2c1 9064921 BRXGCROVLSDNDU-UHFFFAOYSA-N 459.571 6.013 0 40 JKAB CCCN1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccc(Br)cc3)=NN12 9172589 HXTCTXSRLCLTQB-OAQYLSRUSA-N 470.411 5.203 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N(Cc1ccco1)C1=CCCCC1 9218419 QYAGLINBKNRQJF-UHFFFAOYSA-N 454.621 5.437 0 40 JKAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12 9222665 XXFYDSXSKNPQOW-UHFFFAOYSA-N 492.623 5.334 0 40 JKAB COc1cccc(CN2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)c1 9288023 JLBXHQMJVHSDNM-QHCPKHFHSA-N 477.948 5.023 0 40 JKAB CCOC(=O)c1cc2c(C)n(-c3ccc(SC(F)F)cc3)c(C)c2cc(C(=O)OCC)c1=O 9445793 RCNIUZFOUOOYGP-UHFFFAOYSA-N 475.513 5.276 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2cccc(Br)c2)o1 9465224 RSAYRYKDLVIUQH-GFCCVEGCSA-N 489.420 5.421 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Cl 9517662 JBCVQYZEBGDFPE-UHFFFAOYSA-N 481.862 5.358 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)cn2-c2ccc(F)cc2)c1 9529470 PERFRRROUBQBCN-UHFFFAOYSA-N 461.518 5.446 0 40 JKAB Cc1ccc2c(c1)c1c(n2C[C@@H](O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)CCCC1 9546451 OIUKWJDSXRKZQH-VWLOTQADSA-N 461.609 6.420 0 40 JKAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)N1CCC(c2nc3ccccc3s2)CC1 9582126 NNWGWYDEBYUFKO-QFIPXVFZSA-N 477.630 5.001 0 40 JKAB COc1ccc(/C=C(/CC(=O)NCCCn2nc(C)cc2C)c2nc3ccccc3s2)cc1OC 9671946 JILMTAASGPKXGB-QNGOZBTKSA-N 490.629 5.264 0 40 JKAB C[C@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 9780891 PAHKVTMROASHBS-UXEPBGEESA-N 461.315 5.865 0 40 JKAB C[C@H]1CCc2c(sc(NC(=O)CCSc3ccccc3)c2-c2nc3ccccc3s2)C1 9781733 PUMXVRMHWRDPHX-INIZCTEOSA-N 464.681 7.271 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cc(Cl)ccc4Cl)cc3C[C@H]2C)cc1 10326762 IGDGGELCWGYBHW-OAHLLOKOSA-N 475.397 5.694 0 40 JKAB CCOc1cc(C(=O)Nc2nc(-c3cc4cccc(OC)c4o3)cs2)cc(OCC)c1OCC 10748469 VKLPUFHQRLWYIA-UHFFFAOYSA-N 482.558 6.013 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)cc12 11083510 BOODJZIBRLDOTI-UHFFFAOYSA-N 459.550 5.052 0 40 JKAB COc1ccc2cc(-c3cc(=O)oc4cc(OCc5cccc(Cl)c5)ccc34)c(=O)oc2c1 11865634 RILAOZMRJGKADT-UHFFFAOYSA-N 460.869 5.807 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cccc(OCC)c2O[C@@H]3c2ccc(C(=O)OC)cc2)cc1 12196009 QZMAMVBYFZCVKC-SHQCIBLASA-N 472.541 5.513 0 40 JKAB O=c1/c(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)sc2nc3ccccc3n12 12375318 MHEJCDWGTKJKTH-NHDPSOOVSA-N 453.350 5.343 0 40 JKAB O=C(Nc1nc2ccc3ccccc3c2s1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 12377481 UUSUSSUFVZCZGK-UHFFFAOYSA-N 499.617 5.449 0 40 JKAB CCN(CC)c1cccc(O[P@@](=NS(=O)(=O)c2ccccc2)(c2ccc(C)o2)C(C)(C)C)c1 12495743 MZKMRTUJTJMNLW-YTTGMZPUSA-N 488.590 6.442 0 40 JKAB COc1cc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc(Cl)c1OCC(C)C 12520750 RNOAVAQHQXYNHU-QHCPKHFHSA-N 477.992 5.974 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2ncc(-c3ccc(Cl)cc3)n2-c2ccccc2C)c1C 12533114 OUDBFIXAULRRBT-UHFFFAOYSA-N 494.060 6.541 0 40 JKAB C[C@@H](OC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1nc2ccccc2c(=O)[nH]1 12691377 UFZFWRZAJGLUPP-OAHLLOKOSA-N 455.901 5.710 0 40 JKAB CCCOc1ccc(OCC(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)cc1 12739241 FARVUCQFYWBEQA-UHFFFAOYSA-N 464.587 5.061 0 40 JKAB O=C(c1ccccc1SCc1ccsc1)N1CCN(Cc2csc(-c3ccco3)n2)CC1 12751785 DGUKHCBVGYFUGS-UHFFFAOYSA-N 481.668 5.715 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)Nc4nnc(SCc5ccccc5)s4)CC3)c2c1C 12911004 JYVGDIAVWRXZGK-UHFFFAOYSA-N 496.687 5.307 0 40 JKAB Clc1ccc(SCc2nc(Nc3ccccc3Cl)c3c4c(sc3n2)CCC4)cc1 13148287 XHQNOLANQMVQES-UHFFFAOYSA-N 458.439 7.523 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1Cl)N(C(=O)Cc1cccs1)c1ccccc1F 13497740 WXZMAFNCVVPPAR-DEOSSOPVSA-N 470.997 5.916 0 40 JKAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccc(C)cc2)cc1 13501817 LEVVKMNEVDPRMV-XMMPIXPASA-N 492.645 5.168 0 40 JKAB CCN(Cc1ccccc1)[C@@H](c1ccc(C(F)(F)F)cc1)c1nnnn1Cc1ccc(F)cc1 13561789 BWRIJHIOZBJMGU-QHCPKHFHSA-N 469.486 5.491 0 40 JKAB Cc1ccc(C)c(Cn2cc(-c3ccccc3)nc2SCC(=O)Nc2ccc(Cl)cc2)c1 13568324 UILOIOWURBBRPK-UHFFFAOYSA-N 462.018 6.599 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N1CCCc2ccccc21 13632089 YYVRZLIGLMVMQD-UHFFFAOYSA-N 475.397 5.168 0 40 JKAB CC(C)Cc1ccc([C@H](C)C(=O)Nc2ccccc2NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1 13658261 XJHPIXOSCHOMQF-PSWAGMNNSA-N 484.684 7.568 0 40 JKAB COc1cccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 13672878 CANYKAHHRHPWGO-OAQYLSRUSA-N 494.657 5.374 0 40 JKAB O=c1n(Cc2c(Cl)cccc2Cl)c2sc3c(c2c2nc(-c4ccco4)nn12)CCC3 13689873 YXGYERFHIOMUFY-UHFFFAOYSA-N 457.342 5.210 0 40 JKAB Cc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1 13811697 CCBFEXPJLRAUMO-QHCPKHFHSA-N 471.524 5.275 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nc2c1 13954960 REARLMJNMDHRIM-UHFFFAOYSA-N 453.350 7.577 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1C1CCCC1)C(=O)Nc1ccccc1-c1ccccc1 14092700 HXADROWFWWLUDN-LJQANCHMSA-N 469.610 6.298 0 40 JKAB C[C@H](Sc1nc2sccc2c(=O)n1-c1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 14109697 KOPBCOZNGIQBCJ-LBPRGKRZSA-N 476.410 5.873 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1 14275903 MTHUMKOSHBFNTR-UHFFFAOYSA-N 479.993 5.236 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 14277102 ADUUWRPYERTKKM-UHFFFAOYSA-N 493.076 5.351 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc3c(Cl)cccc23)CC1 14291100 DHLOBYODHIODJS-UHFFFAOYSA-N 470.400 5.704 0 40 JKAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1ccccc1SC(F)F 14779887 CQGQGQNHEXIVKT-UHFFFAOYSA-N 480.496 5.045 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)c1cccc(Cl)c1 15892483 BRMMFWBQXRLVIV-UHFFFAOYSA-N 495.782 5.164 0 40 JKAB Cc1ccccc1-c1nc(-c2cc(Cl)cc(Cl)c2)ncc1-c1nnnn1-c1ccccc1 16363058 PWIYVCAWRLLZMT-UHFFFAOYSA-N 459.340 6.069 0 40 JKAB Clc1ccc(COc2ccc3ccccc3c2CNCc2ccccc2Cl)c(Cl)c1 16525997 QGGWACKGCNBMFD-UHFFFAOYSA-N 456.800 7.669 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)ccc3o2)cc1 16692029 AFRORLOCGUROOE-UHFFFAOYSA-N 486.380 6.327 0 40 JKAB CCCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCC)cc4)nn3c2=O)cc1OC 16733056 NTIGHSZFALHOOR-MOHJPFBDSA-N 493.629 5.122 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccc2ccccc2c1 16788869 WDPOZJZHBJAGBA-UHFFFAOYSA-N 455.970 6.716 0 40 JKAB COc1ccc([C@@H]2CC3=NC(=O)C[C@H](C(=O)Nc4cccc(C(F)(F)F)c4)C3=C(O)C2)cc1 16996250 RUGIORJCLGVIQX-KDOFPFPSSA-N 458.436 5.030 0 40 JKAB O=C1O[C@@](c2ccccc2)([C@]2(c3ccccc3)C=C(c3ccccc3)C(=O)O2)C=C1c1ccccc1 18179632 FUHYVYPVITWHSL-MEKGRNQZSA-N 470.524 6.058 0 40 JKAB O=c1ccccc2c(/C=C/c3cccc(C(F)(F)F)c3)nn(-c3ccc(Br)cc3)c12 19909732 DFVGVXBPPXPPAQ-MDWZMJQESA-N 471.276 6.337 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20039989 DADOEECAWCLHED-UHFFFAOYSA-N 495.025 6.544 0 40 JKAB CC(C)C[C@@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 20111123 WMPKBTHZCXYNMH-XMMPIXPASA-N 489.012 5.578 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CCCCCC2 20168384 TZXLRGWGIPXPJO-UHFFFAOYSA-N 482.454 7.358 0 40 JKAB COc1ccc(CNC(=O)CSc2nnc(-c3ccc(C)cc3Cl)n2-c2ccccc2)cc1 20357141 OHKJKOZFFVGOHW-UHFFFAOYSA-N 479.005 5.313 0 40 JKAB Cc1ccc(C)c(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@@H]3C)cc2)c1 20357247 PSXLPJKCJRJQDN-SFHVURJKSA-N 483.634 5.781 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)Nc3cccc(C)c3C)cc2c1 20448264 KMYRRRVKRSGIBV-UHFFFAOYSA-N 494.638 5.913 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449566 RENLCDYGWBMULD-AWEZNQCLSA-N 478.467 5.237 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(OCc5ccccc5)cc4)cc3n2)cc1 20610511 CNPPVKFMULCXLX-UHFFFAOYSA-N 462.553 6.375 0 40 JKAB CC(C)c1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 22274368 ARKMJQCIHPRBNR-UHFFFAOYSA-N 487.419 5.407 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 22278569 DDTKBWVVELVMEL-UHFFFAOYSA-N 498.670 5.765 0 40 JKAB Cc1cc(C)cc(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)c1 22428112 KVSSAUUXBSLRFR-PMERELPUSA-N 498.648 5.713 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nc2c1 22754192 RKPPOYZRQLLUST-SNVBAGLBSA-N 494.847 7.610 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1C 23127061 UNMUKUQCKDPQCP-UHFFFAOYSA-N 455.992 5.355 0 40 JKAB CCOc1c(Cl)cc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)cc1OC 24445511 LAJSHHCMYADGKE-HSZRJFAPSA-N 488.005 5.614 0 40 JKAB COc1cc([C@H]2NC[C@@H](c3ccc(Cl)cc3Cl)c3c2[nH]c2ccccc32)cc(OC)c1OC 25461342 STSQQIFVGFWTEQ-MHECFPHRSA-N 483.395 6.325 0 40 JKAB Cc1c(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCC3)oc2ccc(Cl)cc12 27662843 WHARHELICZEDOB-UHFFFAOYSA-N 465.962 5.522 0 40 JKAB O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccccc1 28156645 JKGLFSNRJCEUTA-XZOQPEGZSA-N 472.545 5.004 0 40 JKAB CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccc2-c2ccc(CN3CCCC3)cc2)CC1 29096936 MBRMIHYTFFDVJA-UHFFFAOYSA-N 477.649 5.213 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 30757710 XHDUDMPTNFDGRH-HFJWLAOPSA-N 465.018 5.914 0 40 JKAB CCC(CC)(Cc1nc2ccccc2s1)C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl 31653036 AESRKSAKRDASLN-UHFFFAOYSA-N 478.445 6.049 0 40 JKAB CCCCOc1ccc(NC(=O)c2oc3cc(Br)ccc3c2C)c2cccnc12 32622545 PNENELOJYLIDME-UHFFFAOYSA-N 453.336 6.483 0 40 JKAB CC(=O)N(c1nc(/C=C2/C(=O)N(Cc3ccccn3)C(=O)c3ccccc32)cs1)c1ccccc1F 33039474 XKALOZLLJCQDLC-HYARGMPZSA-N 498.539 5.085 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1cccc(C(F)(F)F)c1 33573059 QXQKQAZKSFFLCS-UHFFFAOYSA-N 450.416 5.716 0 40 JKAB CCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1 34863481 AKDWBWBWZZNFCM-UHFFFAOYSA-N 470.816 5.088 0 40 JKAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)SC1=S 35039251 AOCQGXQZNHQYMP-ACRNLXFHSA-N 476.019 5.764 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(Cl)c1OCc1cccc(F)c1 35108979 HSHVDTATSAHRBD-VXLYETTFSA-N 498.894 5.552 0 40 JKAB Cc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1cccc(C(F)(F)F)c1)C(=O)N3C(C)(C)C[C@@H]2C 35167824 IGFVALMAAIHJKI-LFVRLGFBSA-N 460.521 5.579 0 40 JKAB Cc1cc(C)c(NC(=O)CN2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)c(Cl)c1 38729195 ROGQITPESDUGBS-UHFFFAOYSA-N 453.936 5.122 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 38860804 YBQNWKZDRPVYQE-SFHVURJKSA-N 489.830 7.290 0 40 JKAB C/C(=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O 40584549 UILQHUKSFUOOLH-MCGHDPRASA-N 456.711 7.400 0 40 JKAB biogenic CNC(=O)CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(OC(F)(F)F)cc1 44088085 XHGUVFFLMMQZMK-UHFFFAOYSA-N 486.313 5.039 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 44802778 MWYGNKUSMFPMAQ-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 44849621 YMKZKVINHMAFQW-AWEZNQCLSA-N 465.358 5.200 0 40 JKAB CCOc1ccc(-c2nc(CN(c3ccccc3OC)S(=O)(=O)c3ccccc3)c(C)o2)cc1 48989794 GVKAVFZDUOGNMW-UHFFFAOYSA-N 478.570 5.453 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CCc1cccs1 57473446 HAJGRGCUYUEDRR-UHFFFAOYSA-N 470.019 5.393 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccc(Cl)cc3F)nc3ccsc3c2=O)c1 67216972 WAVZASUYPKAHGN-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB COc1cccc(Cn2c(SCc3ccccc3Cl)nc3c(oc4ccccc43)c2=O)c1 67259848 VAGBFEABMUPQJR-UHFFFAOYSA-N 462.958 6.145 0 40 JKAB O=c1c2sccc2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccccc1F 67259918 DWLRPWXHEZXXRN-UHFFFAOYSA-N 450.482 5.957 0 40 JKAB COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\c2ccc(OC(F)(F)F)cc2)cc1 67297705 YXLRDLPXGHHDGH-FAJYDZGRSA-N 454.404 5.825 0 40 JKAB CN(C)c1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c(C(F)(F)F)c1 68728690 BURVHTSALFAISE-UHFFFAOYSA-N 467.900 5.991 0 40 JKAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1cc(-c2nc(-c3ccccc3F)no2)ccc1=O 77200463 AISMKZUOWLLBHP-UHFFFAOYSA-N 486.503 5.503 0 40 JKAB O=C(N[C@@H](Cc1cc(Cl)cc(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 91351887 UAHPXJGYPMHWRP-QFIPXVFZSA-N 456.325 5.528 0 40 JKAB C[C@@H](C(=O)Nc1ccc(Br)cc1C(F)(F)F)c1cccc(C(=O)c2ccccc2)c1 98073282 DGRSLPPDEPTOFZ-CQSZACIVSA-N 476.292 6.441 0 40 JKAB Cc1ccc([C@H]2C3=C(O)C[C@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 100425982 LJABPVSFBBLPGX-SYBRLPANSA-N 498.626 8.167 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 100426622 MKPHVTAQTURYAD-NGOKVRLYSA-N 472.972 6.919 0 40 JKAB C[C@H](O)c1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 101191816 YOAVPYJRALZHHX-VZJVUDMVSA-N 470.904 5.564 0 40 JKAB Clc1ccccc1C1=C[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)n2nnnc2N1 102260614 UZCNSPWVCZVPFX-HSZRJFAPSA-N 451.921 5.235 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1cccc(Cl)c1N1CCCC1 109031622 LQVKLWMLKZNTPV-ACCUITESSA-N 486.424 6.380 0 40 JKAB C[C@@H](CCC[C@@](C)(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118915972 UUJFMJBANZOMSO-OERBYLACSA-N 464.734 7.640 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C1=O 205732542 ZKAKZMQZMSBQKL-YDZHTSKRSA-N 495.984 6.060 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C(=O)N1Cc1ccc(Cl)cc1 214159860 RPQMLNHTYXTNPE-YBFXNURJSA-N 463.864 6.855 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1 214161563 WGMACLSCFGBMCW-UDWIEESQSA-N 453.903 5.623 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 216409122 QAYZWLVGIOWYCZ-MRXNPFEDSA-N 458.967 5.031 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 222657647 GLGIRTXUISLHFB-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@@H](C)CC(C)(C)c2ccccc2)cc1)S(C)(=O)=O 223081860 GMWOYNGAGXFIPY-QHCPKHFHSA-N 492.685 5.756 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223253165 SMJBGVVTXROASM-VWLOTQADSA-N 450.667 5.947 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223348299 BEWQDNQARGTZMY-NRFANRHFSA-N 465.421 5.403 0 40 JKAB Cc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C(=O)COc2ccccc2)cc1 223365541 FXZAPOMAPPNYGR-PMERELPUSA-N 478.592 5.460 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223422100 OBTONYNQSZKLJP-CQSZACIVSA-N 490.258 6.176 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)cc2C)c2ccc(C(C)C)cc2)cc1 223560980 IDYKJJBJMYPGNO-UHFFFAOYSA-N 494.657 5.126 0 40 JKAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 223625938 WSJRTWCRNWUYGH-UHFFFAOYSA-N 457.401 5.554 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 223843766 DCPDEBUAGWIPEV-JOCHJYFZSA-N 479.448 5.713 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223884761 KLEQFDKDRMPWBO-HSZRJFAPSA-N 479.448 5.713 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 223942305 SMODGJFVSDUCQB-QFIPXVFZSA-N 465.421 5.404 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCC2=CCCCC2)cc1 224064084 HYZTYYGCKDDASN-UHFFFAOYSA-N 467.418 5.190 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 224238040 DZRHMVLDFCSYIH-RUZDIDTESA-N 487.109 6.387 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1C 224261862 GGCZAXSPJBJODC-DQEYMECFSA-N 493.463 6.973 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)c1 224293112 QAJIHWGSYIXRQV-IZZNHLLZSA-N 453.615 5.678 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 224376090 LASAWESSDMAFCK-UIOOFZCWSA-N 456.590 6.312 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224478222 WZAXIWGRKNCUMA-BJKOFHAPSA-N 480.420 7.134 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Cl)s2)N1c1ccc(Br)cc1 224484249 QDSCCANDFVONPZ-SJORKVTESA-N 450.814 5.736 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(C3CCCC3)c2)N1c1ccc(Oc2ccccc2)cc1 224654050 NJZMNSVIHYAYOG-VSGBNLITSA-N 480.637 6.968 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224656511 QLTCPOVKTQCYQD-VWLOTQADSA-N 452.639 5.251 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)NCc2cccc(CN3CCCCC3)c2)c(Br)c1 224675149 LPTMRWCWFUDXLB-UHFFFAOYSA-N 473.455 5.428 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COCc1ccccc1 224749028 OSIIZZGYLDZCEM-UHFFFAOYSA-N 467.565 6.633 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1 224879310 XHXHKDDEGFIGJK-RUZDIDTESA-N 470.679 5.125 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 224880966 UCJUXEPIISANSE-PKTZIBPZSA-N 482.392 6.531 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224898273 KXZYDFYOMJDVRH-SANMLTNESA-N 466.666 5.505 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 224904709 RSXVNYMRNRTFTH-AREMUKBSSA-N 452.639 5.331 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 224919980 TUTBOUYPPSPEFD-HHHXNRCGSA-N 493.047 5.664 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)ccc1Br 224939747 AYJLYXMRZAHGDZ-ZEQRLZLVSA-N 490.426 6.590 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(C3CCCCC3)c2)N1CCCNc1ccccc1 225059126 VFDZRDHGBWXYTR-FTJBHMTQSA-N 459.663 5.863 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225150737 XRISFOMYNIXUEE-AREMUKBSSA-N 493.047 6.128 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 225157988 DSODRMUXNXBERQ-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 225314831 MRXJYGMKWOXVPD-NDEPHWFRSA-N 488.697 5.952 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1 225513849 RUHYNRQXHUZUSP-HHHXNRCGSA-N 476.592 5.069 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 225571593 ZQBWQGINGIUZDB-UHFFFAOYSA-N 486.977 5.178 0 40 JKAB COCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1Cl 225583526 VLJAXSKGJYFMMV-UHFFFAOYSA-N 458.769 5.359 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(N3CCc4ccccc4C3)cc(N3CCC[C@@H](C)C3)n2)cc1 225943948 DNGPAVNPXSMTBK-OAQYLSRUSA-N 486.689 5.071 0 40 JKAB COc1cc(N)cc(Br)c1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 227147651 SJBVSZSIMOKEFP-UHFFFAOYSA-N 466.129 5.315 0 40 JKAB Cc1ncsc1-c1ccc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccc(Cl)cc3)o2)cn1 257223437 DXJAGGJWZILDSU-NRFANRHFSA-N 464.978 5.723 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cnc3ccccc3c1)C2)C1(c2ccccc2F)CCOCC1 257241951 IAJINNRJNMMBBK-ZEQRLZLVSA-N 458.577 5.434 0 40 JKAB CC(=O)N1[C@H](C(=O)Nc2cccc(Cl)c2)C[C@@H](c2ccn(C(C)(C)C)n2)[C@@H]1c1cccc(Cl)c1 257249184 JHDZCDBOPFUAJQ-XWGVYQGASA-N 499.442 6.029 0 40 JKAB O=C(O)c1cc(Cl)ccc1OCC(=O)N(CCc1c[nH]c2ccccc12)Cc1cccc(F)c1 257314327 UWKSAGSCDIOOPF-UHFFFAOYSA-N 480.923 5.309 0 40 JKAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@H](CC)N32)c(Br)cc1OC 260759044 DXTUEQPZDMTLHL-CJMONDIMSA-N 462.413 5.231 0 40 JKAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 408554462 CVRRXUGAJAEYGV-UHFFFAOYSA-N 486.874 5.332 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4cc(C)ccc4C(C)C)cc3)CC2=O)c(C)c1 408639871 HIPYLWADSSEIQM-QFIPXVFZSA-N 456.586 6.519 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1 408663908 IBJCZCPGOROCRU-WSUBETFTSA-N 479.573 5.302 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 408665268 LCASDVDFKOERPB-ZILOHOTNSA-N 451.563 5.408 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)c(C)c2)cc1 408675385 XGMMSYCOWBNZHR-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB COc1cccc(C(=O)C[C@H](c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408685460 PNANHNPZIFYEQM-HSZRJFAPSA-N 473.388 5.554 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)cc3s2)c1 408751024 VMSBYLGZMOPGIM-ROUUACIJSA-N 483.615 5.165 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccccc3OCc3ccc(Br)cc3)S2)cc1 408774193 AWWFCHSFKXNYQH-GJFKPFFXSA-N 495.442 6.190 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)cc2Cl)cc1 409069033 UIBATXHQLJEATA-WSDLNYQXSA-N 485.342 6.113 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccccc2)c1 409106479 NPXZIBHMLXGTSF-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1 409143533 FQJGZSCHMYSUCW-JOCHJYFZSA-N 453.947 5.739 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409168371 QUGQZWPCHKMXFX-JKGPZRPMSA-N 450.626 7.360 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)o1 409173942 PWINHQGWWRHINA-WSDLNYQXSA-N 496.972 5.900 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)C1=O 409216360 KHDWNQLTTPTTRR-VLZFXTDASA-N 462.571 5.376 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C1=O 409221290 OATQKWDPOGBRBV-XDHOZWIPSA-N 465.930 5.140 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OCC)c2)C1=O 409232680 BGWKQUUJRFMCSA-HZHRSRAPSA-N 482.001 6.917 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 409233464 KQKCDMBUDINDKW-UHFFFAOYSA-N 488.959 5.541 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)c2cccc(OCCCN3CCCC3)c2)Cc2ccccc21 643553253 GGFABCASZHDFPD-UHFFFAOYSA-N 491.676 5.511 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)c2ccc(Cn3ccc4ccccc43)o2)Cc2ccccc21 643553537 ZIVZCUWOADDSEP-UHFFFAOYSA-N 483.612 6.242 0 40 JKAB CN1CCCCN(C(=O)c2cccc(F)c2)[C@H](Cc2ccccc2)COc2ccc(Cl)cc2C1=O 643561221 CEYNSSUQALLZTE-XMMPIXPASA-N 494.994 5.477 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC(c4cc5ccccc5c(O)n4)CC3)c2C)cc1 643587109 VKKIYRGFYNQSPN-UHFFFAOYSA-N 452.554 5.944 0 40 JKAB Cc1nn(C)cc1C(=O)N1CCCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1 643589288 SRIZRAULVKAMJV-UHFFFAOYSA-N 496.995 5.208 0 40 JKAB CCCCCCc1ccc(C(=O)N2CCCCCCCN(C(=O)C(C)C)c3ccccc3C2)cc1 643589586 XOXYDOXXKSUNAU-UHFFFAOYSA-N 476.705 7.405 0 40 JKAB CCN1C(=O)S/C(=C\C2=C3OC(c4ccccc4)=CC(c4ccccc4)=C3CCC2)C1=S 1554502516 HFJDNQROINZZDM-JLPGSUDCSA-N 457.620 7.350 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H]1c3c(C(F)(F)F)nn(-c4ccccc4)c3OC(C)(C)[C@H]1CS2 642832 XZIPNQQJIIEHSP-AZUAARDMSA-N 496.558 6.410 0 40 JKAB COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)c(OC)c1 674020 NHSFYFFXMAKHMO-IUODEOHRSA-N 486.903 5.528 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4C)c3n2)c1 883779 KQFFSCAEOGOCEJ-UHFFFAOYSA-N 460.843 5.638 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(OCc3ccccc3Cl)c(OC)c2)sc(C)c1C 974388 BIKDLQYUOWKIIF-UHFFFAOYSA-N 459.951 5.645 0 40 JKAB COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)cc1 1331705 FBFWEGSLHHSDAH-NDEPHWFRSA-N 484.621 5.699 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1 1333218 HAEDMQUTQJOKRD-VWLOTQADSA-N 454.505 5.259 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1 1390137 RZOCOJWNCYWGKO-UHFFFAOYSA-N 469.591 6.075 0 40 JKAB aggregator Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5)nnc23)COC(C)(C)C4)c1 1901635 FNLMHIXSJXPUSW-UHFFFAOYSA-N 488.638 5.547 0 40 JKAB COC(=O)c1ccc(COc2ccc3c(=O)c(Oc4cccc(C)c4)c(C(F)(F)F)oc3c2)cc1 1915142 XSWWVXIIYGMVJJ-UHFFFAOYSA-N 484.426 6.278 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)c3ccccc3n2)cc1 2085363 YHZDDPWUUVALBA-INIZCTEOSA-N 485.609 5.838 0 40 JKAB CCCCc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3)c2C(=O)OCCC)cc1 2105424 LJEGWPVAAQAHET-UHFFFAOYSA-N 456.007 7.230 0 40 JKAB Cc1cc(Br)ccc1N1COc2c(cc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)C1 2122006 ZRBOALVHGNWXAV-UHFFFAOYSA-N 490.397 6.428 0 40 JKAB biogenic COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4c(C)n(C)c5ccccc45)ccc23)cc1 2146991 KPDSVJRTVDARKS-UHFFFAOYSA-N 453.494 5.530 0 40 JKAB biogenic COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)c4c(C)n(C)c5ccc(OC)cc45)ccc23)cc1 2148135 GVBXOJUPPMWXMP-UHFFFAOYSA-N 497.547 5.847 0 40 JKAB biogenic Cc1ccc(CN2C(=O)S/C(=C\c3cc(Br)c(O)c(Br)c3)C2=O)cc1 2184360 NHKWGFAQGIHQHM-NVNXTCNLSA-N 483.181 5.462 0 40 JKAB CCc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)nn4c2C(=S)Nc2ccccc2)CCCC3)cc1 2251118 VQRCXNYZVNRHQV-UHFFFAOYSA-N 490.676 7.465 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCC(=O)c4ccccc4)n12)CC(C)(C)OC3 2264938 ASRPYFWVVUCMPU-UHFFFAOYSA-N 484.672 5.667 0 40 JKAB CCC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc2n1[C@H](C)c1ccccc1 2278118 JZEMMKFRHGNPBJ-LJQANCHMSA-N 498.608 5.684 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1 2386921 KSOGNQDYAOTGEQ-WBMJQRKESA-N 454.980 5.066 0 40 JKAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 2395760 LPTRLNQYFVIXCS-SFHVURJKSA-N 463.958 5.170 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)n2N)cc1 2398476 GIXKAQYFYKUHNZ-UHFFFAOYSA-N 487.629 5.266 0 40 JKAB COc1ccc(-n2c(COc3ccccc3)nnc2SCc2cccc(C(F)(F)F)c2)cc1 2647440 OPTXLMRPEQONER-UHFFFAOYSA-N 471.504 6.166 0 40 JKAB Cc1cccc(C)c1NC(=O)COc1cccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)c1 2648324 MWDODKCKUVDAIL-GDLZYMKVSA-N 477.564 6.092 0 40 JKAB CC(C)CN(CC(C)C)C(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 3226317 JNLKRWXQJFYOPH-UHFFFAOYSA-N 490.975 5.914 0 40 JKAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1sc2ccccc2c1Cl 3233215 PEENAISIKUWUGD-UHFFFAOYSA-N 451.956 6.541 0 40 JKAB Cc1ccc(NC(=O)COC(=O)COc2cc(Cl)c(Cl)cc2Cl)c(Br)c1 3235452 GYZCMXHRALOZKJ-UHFFFAOYSA-N 481.557 5.278 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2Cc2ccccc2)cc1OC 3281363 PMIXWUTXNLHBEE-MHZLTWQESA-N 471.582 5.331 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1 3307987 CFIRAOIXZYTSKE-HNNXBMFYSA-N 470.447 5.515 0 40 JKAB COc1ccc(Cl)cc1-n1c(SCC(=O)C(C)(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3 3342283 XLRPHRUGNHEBAY-ZDUSSCGKSA-N 491.078 5.941 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)C(c1ccccc1)c1ccccc1 3360412 OTSWIOSKSWHRDH-UHFFFAOYSA-N 452.004 6.254 0 40 JKAB O=C(CSc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(F)c1)OCc1ccccc1 3658699 ZOTNPNOKYAAIJR-UHFFFAOYSA-N 469.541 6.062 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1ccc2nc(SCC(=O)NC3CCCCC3)sc2c1 3669043 KOTYIOJLQOFIJW-UHFFFAOYSA-N 489.666 6.172 0 40 JKAB CCc1ccccc1NC(=S)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6135479 ZTRCNVUGUIDVLZ-UHFFFAOYSA-N 499.636 5.569 0 40 JKAB Cc1ccc(OCc2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1 6245571 FIVINWABXACXCK-UHFFFAOYSA-N 456.398 6.754 0 40 JKAB CCc1ccc(-n2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nnc2-c2ccncc2)cc1 6283999 QEBIIOJXASJLHT-UHFFFAOYSA-N 473.646 5.069 0 40 JKAB COc1ccc(CCn2c(-c3ccc(Cl)cc3)cs/c2=N\c2ccc(F)cc2)cc1OC 8407758 VSICJINIZFDPEK-FVDSYPCUSA-N 468.981 6.501 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4Cc5[nH]c6ccccc6c5C[C@]4(C)[C@@H]3CC[C@@]21C 8615750 UJPMSSIEJPGKGY-JSPYLMRWSA-N 459.762 9.204 0 40 JKAB Cc1ccc(-c2onc3ccc([C@H]4Oc5ccccc5[C@@H]5CC(c6ccccc6)=NN54)cc23)cc1 8763751 WVYOKXMNSBBWSG-BHBYDHKZSA-N 457.533 7.046 0 40 JKAB COc1ccc(OCc2nnc(SCc3cc(Cl)cc4c3OCOC4)n2-c2ccccc2)cc1 8826321 OGORESQDLHMRRP-UHFFFAOYSA-N 495.988 5.667 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)sc2c1 8832043 VSDUCAZILCXNSY-QPJJXVBHSA-N 472.353 6.473 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(Cl)cc3)oc3c(sc4ccccc43)c2=O)cc1 8836307 JZNCRVXKXAXEPS-UHFFFAOYSA-N 461.926 6.589 0 40 JKAB CC(C)n1c(CSCc2ccc(Cl)cc2)nnc1SCc1ccc(Br)cc1 8855275 VKFUZPGOISZETH-UHFFFAOYSA-N 482.900 7.001 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(Cc5csc(C)n5)o4)cc3)sc2c1 8883455 BHZBYGPFNPRAQP-UHFFFAOYSA-N 493.639 5.741 0 40 JKAB CCOC(=O)CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CC(C)(C)OC3 8915106 GRYDTMJESUTJKL-UHFFFAOYSA-N 465.600 5.413 0 40 JKAB O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8916024 FSLHPEBQJZMTGA-QHCPKHFHSA-N 456.533 5.888 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](CC3CCCCC3)N1C(SCc1cccc(F)c1)=N2 8925856 MGQGYQJWPAZWMT-OAQYLSRUSA-N 481.593 5.705 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)NCCSc2ccc(Br)cc2)c1 8985435 PSFAWTKSKCADNM-UHFFFAOYSA-N 461.381 5.155 0 40 JKAB Clc1ccc(COc2ccc([C@H]3Oc4ccccc4[C@H]4CC(c5ccccc5)=NN43)cc2)cc1 9008586 IOGLGFVQSPMDRW-XRKRLSELSA-N 466.968 7.161 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(C(C)C)cc2)cc1 9044219 XTNBJNPXYRDGNZ-AZGAKELHSA-N 467.396 7.368 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)nnc1-c1cccs1 9125614 YDZGDSKEGUWRFD-ZDUSSCGKSA-N 471.995 5.172 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2C(=O)Nc2nc3ccccc3s2)cc1Cl 9125980 ZLYDAGQCCDJEBZ-UHFFFAOYSA-N 467.934 5.228 0 40 JKAB COc1cc(C(=O)NC[C@H](c2ccco2)N2CCCC2)ccc1OCc1ccc(Cl)cc1 9126048 CAMPKCSFBHXNFQ-OAQYLSRUSA-N 454.954 5.088 0 40 JKAB COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(F)c2)c1 9192294 CFWLIGHCAPIIOY-FYYLOGMGSA-N 453.311 5.839 0 40 JKAB COc1ccc(CCNC(=O)CCc2c(C)c3cc4c(C(C)(C)C)coc4cc3oc2=O)cc1OC 9199104 SNBDQGXTUOEZDR-UHFFFAOYSA-N 491.584 5.454 0 40 JKAB Cc1c(CC(=O)NCCc2ccccc2F)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 9199307 PSGDUGTZCVOHIN-UHFFFAOYSA-N 489.930 6.209 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(COc5ccccc5)nc4c32)cc1 9216396 ZSVYPGXPJZCMLD-SANMLTNESA-N 486.531 6.151 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3)nc3c(c2=O)[C@H]2CCCC[C@@H]2S3)c1 9232004 JRGTXKZXDWDQQW-PMACEKPBSA-N 463.628 5.404 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238380 VDRMRNFMRCLZNI-WOJBJXKFSA-N 483.931 5.275 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Br)cc2)N(c2ccccc2)C3=O)cc1 9272199 QYCQBTLJNZCRDI-QHCPKHFHSA-N 460.331 5.598 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1[C@@H]1Nc2ccccc2C(=O)N1C[C@@H]1CCCO1 9339023 RYHUOPDWHQXKSS-PZGXJGMVSA-N 494.595 5.353 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1Cc1ccc(F)cc1 9355444 CFXMRGUKFUTHCD-MUUNZHRXSA-N 466.943 7.373 0 40 JKAB Cc1cccc(CSc2nnc(CNC(=O)C34CC5CC(CC(C5)C3)C4)n2C2CCCCC2)c1 9390917 CPMHOOPDUDUDAG-UHFFFAOYSA-N 478.706 6.217 0 40 JKAB CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1OCC 9409168 KBJGPBIQCNRMBS-NDEPHWFRSA-N 483.568 5.368 0 40 JKAB COc1cc([C@@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)ccc1OCc1ccc(Cl)cc1 9410155 OJUAUUNJUIARHA-FQEVSTJZSA-N 487.943 5.152 0 40 JKAB COc1ccc(C2=NN(C(=O)CNc3ccccc3C(=O)Nc3ccccc3)[C@@H](c3ccco3)C2)cc1 9492705 YJNWGNTXHIKAGZ-AREMUKBSSA-N 494.551 5.330 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)Nc4ccccc4F)c(N)c23)cc1 9542446 FQNXGAWSTDSXQU-UHFFFAOYSA-N 483.568 6.921 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1cc(-c2ccccn2)nc2ccccc12 9630962 LDZBBINTHFAQAH-UHFFFAOYSA-N 469.541 5.398 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)cc1OC 9642950 JRFJLLFZICNPMG-UHFFFAOYSA-N 490.379 5.191 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3cccc(Br)c3)o2)c1C 9728586 CHZBCFVIUIKRCB-CYBMUJFWSA-N 464.385 5.100 0 40 JKAB O=C(O)c1cc(NCc2c(OCc3ccccc3F)ccc3ccccc23)ccc1N1CCOCC1 9892682 XCBAGOUJGZNTQU-UHFFFAOYSA-N 486.543 5.705 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2nn(-c3ccc(F)cc3)c(=S)s2)cs1 9985020 BKHAZOMBGCJGLF-UHFFFAOYSA-N 488.660 6.041 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2cc(Cl)sc2Cl)cs1 10218906 HLKWSENZRQYNDG-UHFFFAOYSA-N 479.407 5.510 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 10331777 GVVODYWBTJTTFJ-UHFFFAOYSA-N 466.456 5.063 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(C)Cc2ccc(C(F)(F)F)cc2)sc2c1CC[C@H](C)C2 12548943 STEGQUGUEKRUIS-LSDHHAIUSA-N 482.568 5.527 0 40 JKAB CC(=O)c1cccc(S(=O)(=O)N(c2cccc3ccccc23)S(=O)(=O)c2ccc(C)c(C)c2)c1 12549142 ANWVBXIDKRAKQH-UHFFFAOYSA-N 493.606 5.243 0 40 JKAB O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1cc(Br)ccc1Cl 12565212 RDLXLNWDKFLTSV-UHFFFAOYSA-N 455.691 6.095 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3nc(C(F)(F)F)cc(C)c3c2N)sc2c1CCCC2 12649685 SXUHLTHWMPVPFX-UHFFFAOYSA-N 483.537 5.575 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1 12689733 KVPQHURVQHKEBS-UHFFFAOYSA-N 469.545 5.403 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 12778095 VRURTRYDBSUJSJ-UHFFFAOYSA-N 468.557 5.282 0 40 JKAB Cc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1 12834089 RHMISDUTKASRQK-UHFFFAOYSA-N 494.982 6.718 0 40 JKAB CCCC[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)COc1ccc2c(CCC)cc(=O)oc2c1C 12865983 GTCIWEZRTKCJSP-JWZKTCGFSA-N 469.622 5.145 0 40 JKAB biogenic CCCCC[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 12877186 JNZRRNMBMPUZGF-JTSKRJEESA-N 482.621 5.244 0 40 JKAB biogenic O=C(CN1CCc2sccc2[C@H]1c1cccs1)Nc1c(Cl)cccc1C(F)(F)F 12909430 GIDZVAVWWUTLKW-IBGZPJMESA-N 456.942 6.068 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)c1cccc(Oc2ccccc2)c1 13014550 LYGKTGBZCVOCCJ-UHFFFAOYSA-N 464.587 5.684 0 40 JKAB Cc1ccc(-c2cn(-c3ccc(Br)cc3)c(SCc3ncc(Cl)n3C)n2)cc1 13137949 PNVUVHYZIKBKHY-UHFFFAOYSA-N 473.827 6.289 0 40 JKAB C[C@@H](NC(=O)COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1)c1ccccc1 13141971 XLPLUWDCSKLJBO-QGZVFWFLSA-N 479.985 6.413 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)N1CCc2ccccc2C1 13149852 JAPUFQBKBHLTHS-GOSISDBHSA-N 460.628 5.120 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1 13498190 UAQXDOMWEZROQU-SANMLTNESA-N 496.604 5.280 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499469 MTYOURQCEGCAEM-MUUNZHRXSA-N 498.675 5.833 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500061 BNYBTGKBEBJULR-HSZRJFAPSA-N 464.658 5.563 0 40 JKAB COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 13568059 BOQMBZDEJSFXMZ-GFCCVEGCSA-N 458.301 5.611 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)NCCc4ccccc4)cc3c2)S(C)(=O)=O)cc1 13584128 GSNKZWVPQFWWGH-UHFFFAOYSA-N 478.639 5.148 0 40 JKAB C[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 13632042 ARTWGLCVBDQHCI-IBGZPJMESA-N 485.049 5.710 0 40 JKAB COc1ccc(-c2cnn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc23)cc1OC 14257455 OWWVDHUVENKISU-UHFFFAOYSA-N 478.268 5.862 0 40 JKAB O=C(c1nc(Cl)c(Cl)c(Cl)c1Cl)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 14499211 GAJJQRBBFUXESQ-VIFPVBQESA-N 477.200 6.131 0 40 JKAB COc1ccc(OC)c2c1[C@@H](c1cccc(NC(=O)[C@@]3(C)CC3(Cl)Cl)c1)O[C@@H]1CCCC[C@H]21 15080996 WGDMZWOWVWTFKZ-JBGLNQESSA-N 490.427 6.372 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccc(Cl)cc3)c(C(=O)Nc3ccccn3)n2)cc1 15835386 DBZBZXNQWAFEEU-UHFFFAOYSA-N 479.030 6.529 0 40 JKAB Cc1ccc(-n2c(C)c(C)c3c2ncn2nc(CSc4nc5ccccc5o4)nc32)cc1C 15842358 NOIWQDJPUQJAHX-UHFFFAOYSA-N 454.559 5.735 0 40 JKAB CC[C@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 15955749 IDQAPIAOEFXQBG-BSEYFRJRSA-N 475.541 5.289 0 40 JKAB biogenic O=C(O)c1ccc(CNCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1 16401596 WUBSHLBYJCWQDM-UHFFFAOYSA-N 460.755 5.670 0 40 JKAB COc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc(F)cc2)cc1Br 16741638 FTGZXNBKWHNPJU-RWEWTDSWSA-N 469.379 6.408 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(S[C@@H](C)c4ccccc4)ncnc32)cc1 16757518 LRMIEKQPBXOVOY-FQEVSTJZSA-N 451.595 7.340 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)c1cccc(C(F)(F)F)c1 17149905 AZNNRFHSVHEKEN-QFIPXVFZSA-N 489.519 5.269 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2ccc(C)c(C)c2)cc1 19947034 PYIHKDOTBVNZSG-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 20004595 SAYMVHDNEBDZNH-JOCHJYFZSA-N 490.547 5.159 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C(C)C)cc1 20009580 AHUDFUKIIUJRQO-JOCHJYFZSA-N 487.021 5.000 0 40 JKAB CCOc1ccc(CCC(=O)NCCSCc2c(Cl)cccc2Cl)cc1OCC 20042555 QQKDAUBZWTXHPC-UHFFFAOYSA-N 456.435 5.773 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 20455109 HENHERPFRZLKFG-AREMUKBSSA-N 498.620 5.242 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc3ccccc23)cc(C)c1I 21596003 GVDZQXITWLEWMZ-UHFFFAOYSA-N 460.340 5.188 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(Cl)cc1 21935773 FFIKGHMVHWMSBP-OALUTQOASA-N 454.983 5.105 0 40 JKAB CCOc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccc(F)cc1 22076713 AQSIGLLXXAEMAK-UHFFFAOYSA-N 458.371 6.164 0 40 JKAB CCCCCN(C(=O)c1csc(-c2ccc(OC)cc2)n1)c1nc(C)c(C(=O)OCC)s1 22135138 BFTMSGWTYFUZES-UHFFFAOYSA-N 473.620 5.597 0 40 JKAB O=C(NCc1cccc2ccccc12)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 22503821 YWZLSCKDKODWCM-UHFFFAOYSA-N 489.572 5.442 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c1 22716691 WNRVUWAVTGOCOT-UHFFFAOYSA-N 479.993 5.236 0 40 JKAB COc1ccc(Cl)cc1Nc1nc2ccccc2nc1Nc1cc(C)nn1-c1ccccc1 24204055 VPSBRKURHLUPJS-UHFFFAOYSA-N 456.937 6.273 0 40 JKAB COc1ccc(OC)c([C@H](C)NC(=O)CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)c1 25035406 BHNNAPLHUVHZIM-HNNXBMFYSA-N 474.026 5.024 0 40 JKAB O=C(Nc1ccccc1Cl)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 27299799 OACSUEOHPKXHFQ-UHFFFAOYSA-N 483.974 7.456 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2 27788746 XUPTUNWZKPGWFG-UHFFFAOYSA-N 496.998 6.624 0 40 JKAB COc1ccc(-n2c(CSc3nc(-c4cc(Cl)ccc4OC)n[nH]3)nc3ccccc32)cc1 28188139 OJRODKNJZBFHLZ-UHFFFAOYSA-N 477.977 5.774 0 40 JKAB C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C 32023197 JVGJXXNUVVQEIG-MCKXIFHVSA-N 454.695 6.408 0 40 JKAB biogenic O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc(-c2ccccc2)cc1 32114476 GXQCHJQZWBAPEO-UHFFFAOYSA-N 474.947 8.221 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1ccc2ccccc2c1 32127803 IPIOTKMHUMLJFV-UHFFFAOYSA-N 473.557 6.928 0 40 JKAB CCSCn1nnc(-c2ccc(Br)cc2)c1C(=O)Nc1cccc(Cl)c1Cl 32611884 ZIPCQNAOZAUCQM-UHFFFAOYSA-N 486.222 5.977 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)N[C@H](C)CCN3CCN(c4ccccc4)CC3)cccc2c1=O 32916673 HTCPVOSDPKLMOA-JOCHJYFZSA-N 495.623 5.099 0 40 JKAB COc1ccc(NC(=O)Cn2c(COc3ccc4ccccc4c3)nc3ccccc32)cc1OC 32957717 XPXUILVKRBGQRG-UHFFFAOYSA-N 467.525 5.424 0 40 JKAB Cc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)c1C 33018414 LPODHVVMKPNBAE-UHFFFAOYSA-N 480.590 6.427 0 40 JKAB CCOc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)cc1 33265122 RPEMFKZGNPHUGU-UHFFFAOYSA-N 472.570 5.254 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)/C(=C/c4cn(C)c5ccccc45)N=C3c3ccc(C)cc3)c2c1 33433927 PPDUPTVHTSSWDB-NTFVMDSBSA-N 488.591 5.849 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)c1 33481604 RMPJAGYVLDRIPP-FSJBWODESA-N 494.519 5.527 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1 33642719 MZAHDXQZSYQZST-UHFFFAOYSA-N 492.984 6.029 0 40 JKAB Cc1ccc(NC(=O)COc2cccc(/C=C3/C(=O)N(c4cccc(C)c4C)C(=O)N=C3O)c2)cc1C 33792671 MMMMIOAQAFIXEG-BUVRLJJBSA-N 497.551 5.444 0 40 JKAB Cc1ccc2cc(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1C 33937256 WZUSHYPBRRGLCJ-AOYPEHQESA-N 492.668 5.015 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccccc2I)cc1)c1cccc(Cl)c1 35264145 BOMRJUXDAUPEBZ-UHFFFAOYSA-N 476.701 5.449 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)C1CCN(Cc2c(F)cccc2Cl)CC1 39768841 HOPFWQIKTGDZEQ-UHFFFAOYSA-N 489.871 6.048 0 40 JKAB Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2C(F)(F)F)c(C)c1C 40115221 UUYLDRIMRYFSEU-FQEVSTJZSA-N 484.540 5.166 0 40 JKAB Cc1cccc(NC(=O)N2CCC(C(=O)NCc3ccc(-c4ccc(Cl)cc4)o3)CC2)c1 40149040 UYVJIVDSFJLIHS-UHFFFAOYSA-N 451.954 5.469 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c(C)c1 44899692 LXCLPZLJUUCZHI-KMRXNPHXSA-N 458.627 5.611 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccc(-c2nc3ncccc3o2)c1 57335603 LSQGSLMMRRBMPW-UHFFFAOYSA-N 452.308 5.448 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C 59337582 PHFUCJXOLZAQNH-FWWJTOFRSA-N 498.748 7.660 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N1CCc2ccccc21 71234520 XODYKWDKFRFTRO-UHFFFAOYSA-N 473.623 5.007 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2ccc(N(C(=O)OC(C)(C)C)C(C)C)nc2)cc1 72214896 HVOCPXBDOJIXSP-JOCHJYFZSA-N 473.639 5.456 0 40 JKAB C[C@]12CN(Cc3ccccc3Br)C[C@@](C)(CN(C(=S)Nc3ccccc3)C1)C2 100333301 XMSYYNBUKFUHCL-GOTSBHOMSA-N 458.469 5.380 0 40 JKAB CCOCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(OCC)ccc21 100873701 QXDRXAKOIQOLHD-DQSJHHFOSA-N 474.582 5.110 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(N(C)C)cc3)CC(O)=C2[C@H]1c1ccccc1 102507028 SAYDLAHCXKLHFL-KPURRNSFSA-N 451.570 6.323 0 40 JKAB CCCC[C@@H](CC)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104225504 FCDZNXSGMJHPLS-SXUKEUBBSA-N 482.062 5.650 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2cccc3ccccc23)C1=O 106718702 PGIZOFQTQMIREB-IMRQLAEWSA-N 467.590 7.408 0 40 JKAB Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc(-c3ccccc3)c3c(c12)CCCC3 144492642 AGKCYQUDDWLVKX-UHFFFAOYSA-N 478.415 6.439 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)N=C4S[C@@H](C)CN43)o2)c(Br)c1 222632798 QCKCIPWOIGMRCH-SZFUDVHCSA-N 454.393 6.002 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222647541 CDYJYYPSJMAJJT-DEOSSOPVSA-N 489.591 5.051 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 223045302 PBVGSSMLXWHOOK-HXUWFJFHSA-N 452.639 5.257 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc2c(c1)CCCC2 223056694 CEHFIGUHRBBQFL-DEOSSOPVSA-N 483.033 5.901 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223414020 YBCWSCQVPRXGNY-CLJLJLNGSA-N 472.614 5.323 0 40 JKAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223432588 PEQLLWSDYQNRLN-MHZLTWQESA-N 497.466 6.612 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccc(OC)cc3)o2)c1 223446729 WNKVVEYRJZKINZ-FTJBHMTQSA-N 499.592 5.310 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc2C)cc1 223607225 SOTATZZUFSYSDD-UHFFFAOYSA-N 474.582 5.066 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 223868527 RFNGVOIBLRMMIW-KRWDZBQOSA-N 463.018 5.188 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224184256 DKZWRUOUOGAGJD-HHHXNRCGSA-N 472.629 5.183 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)cc1 224329032 WMJCMLJZKSBMKN-UIOOFZCWSA-N 454.599 5.620 0 40 JKAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)oc2ccccc23)CC1 224347562 VEACXSXUONQLOB-UHFFFAOYSA-N 462.571 5.075 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224472393 MSZDTXQFPOVQPC-GOTSBHOMSA-N 498.961 6.722 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)c1 224482981 VVAUBJJZYRWLEJ-RPWUZVMVSA-N 489.984 5.959 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1ccc(Cl)c(C)c1 224543565 KLXMSPSGMQCVSM-UHFFFAOYSA-N 464.776 7.185 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1ccc(Cl)c(C)c1 224543702 MFJYFAZPTISNAY-UHFFFAOYSA-N 464.776 7.185 0 40 JKAB CCOc1ccc(C(=O)Nc2c(F)cccc2F)cc1COc1ccc(-c2ccccc2)cc1 224555193 PNWNNVSGKIDAGT-UHFFFAOYSA-N 459.492 6.862 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 224557194 CCKJJZGKLPMNDW-PMERELPUSA-N 498.667 6.083 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 224582950 RIORPHWQUVXRDU-RPWUZVMVSA-N 496.419 6.834 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)c1 224620020 ITTHWWWZMNWDEM-XZOQPEGZSA-N 491.956 5.576 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1 224666976 KSCWDYFYVLBOQP-KAYWLYCHSA-N 468.626 6.315 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 224771540 OPEOOPQFRROMDW-LJQANCHMSA-N 465.059 5.561 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SC(C)C)s3)ccc2Cl)c1C 224817902 XADVTYVEZZDKRK-UHFFFAOYSA-N 497.067 5.362 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)c1 224850847 QCWVAIJFOGJYPE-DQEYMECFSA-N 457.555 5.536 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224898348 MEMZNFOCUOWABW-QGZVFWFLSA-N 477.432 5.411 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 225004967 IUASIJXYONAVOH-HSZRJFAPSA-N 459.055 5.688 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)s2)ccc1NC(=O)C(C)(C)C 225091716 WVOPXRJXTLFNDQ-YADHBBJMSA-N 480.659 5.622 0 40 JKAB CCn1c(=O)sc2cc(NC(=O)COc3ccc4ccccc4c3Br)ccc21 225101755 FUTAJZYDJJMAKR-UHFFFAOYSA-N 457.349 5.016 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 225222340 OVHFWERDJYIDQA-QFIPXVFZSA-N 481.489 6.199 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 225282065 OQQSAZWXPQOPDP-VWLOTQADSA-N 479.020 5.275 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 225530082 NYEGICNZIILZND-JPYJTQIMSA-N 479.061 5.743 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1 225568492 LNSIOPWGLVEQCQ-UHFFFAOYSA-N 490.625 5.252 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cccc(OCc2ccccc2Cl)c1 225778752 WZPKXUZPQAORBO-UHFFFAOYSA-N 471.944 5.496 0 40 JKAB S=C(Nc1ccc(Br)c(Cl)c1)NC1(CCc2ccc(Cl)cc2)CCCC1 225860015 AUANYLPLBXJMMF-UHFFFAOYSA-N 472.279 6.988 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)c(Cl)c2)c1 225941211 DNDQWCYGASOIEQ-UHFFFAOYSA-N 471.022 5.137 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 226091834 KVWXPTDGTNUQNJ-UHFFFAOYSA-N 495.392 6.304 0 40 JKAB Fc1ccc(C[n+]2cc(Br)cc(-c3nc4cc(-c5ccccc5)ccc4o3)c2)c(Cl)c1 226308497 KXQMCQAATQPUMC-UHFFFAOYSA-N 494.771 7.053 0 40 JKAB Nc1ccc(NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)c(Br)c1 227148194 MYUKYFNYNKWLHS-RMKNXTFCSA-N 452.135 6.250 0 40 JKAB COC(=O)CC[C@H](C)[C@@H]1CC=C2C3=CC[C@@H]4C[C@H](OC(=O)OC)CC[C@]4(C)[C@@H]3CC(=O)[C@@]21C 253537532 MKXPYGLVNSLDFW-QOCWENJZSA-N 458.595 5.405 0 40 JKAB biogenic,in-vitro O=C(N1CCC[C@@H](c2cccc(-c3ccccc3F)n2)C1)C1(c2ccccc2F)CCOCC1 257202453 ALVICYYJHXJGAD-HXUWFJFHSA-N 462.540 5.481 0 40 JKAB COc1ccccc1CN(C(=O)COc1ccc(Cl)cc1C(=O)O)[C@@H](C)c1ccccc1 257251236 JPZHZSUZQMBCGT-KRWDZBQOSA-N 453.922 5.216 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(C(=O)O)ccc2OCC(C)C)C1 257257717 KQUXWFGKFNRXTF-JBRSBNLGSA-N 459.970 5.561 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(C(=O)Cc2cccs2)C1 257262788 LMXGPCQNWLCGIF-NDEPHWFRSA-N 476.642 5.027 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 257277576 NYNDDFIBURMENK-BVSLBCMMSA-N 490.957 6.136 0 40 JKAB CC(C)c1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)on1 257320363 VWLVSYBACLLCSB-SANMLTNESA-N 488.028 5.155 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C 257348251 CVKCLTIOBJMMJM-SQHLTXECSA-N 458.727 7.464 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Br)c1OC(C)C 408553573 ATZPYPORRNQVHN-FQEVSTJZSA-N 470.816 6.067 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(Br)c(Cl)c3)cc2Cl)c1 408556525 JGJVJSLTEHOUGR-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB Cc1nnc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)O)o1 408632045 HMBIHXROHKVAOY-IUXPMGMMSA-N 471.749 6.135 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)N[C@@H](C)c3ccccc3)cc2)c1 408662550 FHTQHQDNLGWCIX-NRFANRHFSA-N 474.557 5.317 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1 408663901 IBJCZCPGOROCRU-KDSXSNECSA-N 479.573 5.302 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2cccc(Cl)c2)cc1Cl 408693686 BVQRHDSAIXRVBD-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1Br 408729498 BPHLUEWQYRRFJA-XWYWGPMTSA-N 472.382 5.502 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccc5ccccc5c4)cc3)S2)cc1 408777380 YDYCRRGRZVUIFL-HDFSHUSISA-N 466.606 6.581 0 40 JKAB Cc1ccc(-c2nc(Nc3ccc(I)cc3)sc2CC(=O)O)cc1 408878773 AYMHGQRIRCJSJU-UHFFFAOYSA-N 450.301 5.094 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 408971854 RAVROZRGZKWCNF-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 408972198 NHEBKZXWQAFZGU-UHFFFAOYSA-N 481.323 5.052 0 40 JKAB CN(C(=O)c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)c1ccc2ccccc2c1 408974787 GZPBIVAFMIHCMP-UHFFFAOYSA-N 463.518 5.527 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409005288 HDRNANGKCCPQOB-UHFFFAOYSA-N 491.440 5.694 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 409028957 VOVSBADLLFNBDI-UHFFFAOYSA-N 476.664 6.965 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccccc4F)C3=O)o2)c(Br)c1 409097099 LNNXKNQNSNDYGH-ODLFYWEKSA-N 455.283 5.250 0 40 JKAB CCOc1cc(CNc2ccccc2CC)cc(Br)c1OCc1ccc(Cl)cc1 409114970 FZMYUBFXFPFAQY-UHFFFAOYSA-N 474.826 7.255 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O 409169423 QORINMAORDJUEI-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB COC(=O)COc1cccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)c1 409169741 ZAGOMTBCRBNGBP-SSEXGKCCSA-N 492.575 5.913 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccc(Br)cc3)n2C)cc1 409194888 DWIYVTUCTRTDRC-LCUIJRPUSA-N 479.399 5.933 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(C)cc1 409199645 PUJNVNUJNMIEQC-XKZIYDEJSA-N 475.928 5.919 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O 409202608 SATGJSZBCRXYFH-VAKHEIKFSA-N 453.438 5.343 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O)c1ccccc1 409219631 SPOUCZSLEQYZFB-QFEZKATASA-N 470.525 5.748 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)C1=O 409239279 PDVJNHFQTXSJHT-VXLYETTFSA-N 480.355 5.622 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 409269241 HNDCNBKFQZBWGS-QHCPKHFHSA-N 457.382 6.020 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 409333407 OZZSHUQBSJYHJG-UHFFFAOYSA-N 480.630 5.570 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367385 WCIOJGULTVAWPI-UHFFFAOYSA-N 450.604 5.058 0 40 JKAB CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C[C@@H]3C(=O)O[C@H](C)[C@H]3[C@@H]2C(=O)N(c2ccccc2)c2ccccc2)C1 504041216 QIHOOQHZKUMXOB-VAOOWHSSSA-N 490.600 5.080 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cc3ccc(C)cc3nc1O)c1cn(CCC(C)C)c3cccc(c13)N2 524731109 KLAXKKDDNMQTCB-SANMLTNESA-N 494.595 5.450 0 40 JKAB biogenic Cc1cc(S(=O)(=O)Nc2ccc(-c3nc4cccnc4s3)cc2)c(Cl)cc1Cl 585151856 ZYMQTTWMJLECOU-UHFFFAOYSA-N 450.372 5.774 0 40 JKAB CC(C)CCC[C@]1(C)Oc2ccc(C(=O)Nc3cc(C(=O)O)ccc3O)cc2[C@@H]2O[C@H](C)CC[C@H]21 585263277 UACBSDFRIXDAKN-KZEORIAWSA-N 481.589 6.176 0 40 JKAB CCCOc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(C)cc3)on2)c1 606422362 QAJIIVAZDDCOQI-UHFFFAOYSA-N 492.579 6.222 0 40 JKAB CC(C)[C@@H](NC(=O)CC1(N2Cc3ccccc3C2=O)CCCCC1)c1nc2ccccc2n1C 1548348874 UTHROTLEZAZBJO-RUZDIDTESA-N 458.606 5.136 0 40 JKAB COc1ccc(-c2coc(CSc3nc4ccccc4c(=O)n3CCC(C)C)n2)cc1OC 1775969126 YLZGTUBNMKMRCL-UHFFFAOYSA-N 465.575 5.407 0 40 JKAB COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)c(Br)c4)sc3n2)c1 661278 ORUWGTUUTIVMRQ-UHFFFAOYSA-N 468.376 5.877 0 40 JKAB COc1ccc(O[C@@H]2C(=O)N(c3ccc(C)c(Cl)c3)[C@H]2c2ccc(OC)c(OC)c2)cc1 729379 DFNXPNJTCPGUHH-ZEQRLZLVSA-N 453.922 5.210 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)N[C@@H](C)c2ccccc2)cc1 884234 BGDRSMSNBDFHBW-NRFANRHFSA-N 485.653 5.791 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCC(=O)c4ccccc4)n12)C[C@@H](C(C)C)OC3 1254931 KNNLZZIZCMRYSN-INIZCTEOSA-N 470.645 5.133 0 40 JKAB Cc1ccc(CN(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)cc1 1332005 MYWSKZLRSUCLKZ-RUZDIDTESA-N 472.495 5.086 0 40 JKAB O=C(CSc1ccc(-c2ccc3c(c2)OCCO3)nn1)N1c2ccccc2CCc2ccccc21 1332372 IHMBCUKTOGBYCZ-UHFFFAOYSA-N 481.577 5.470 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc(-c2ccc(Cl)cc2)o1 1801549 ALILHBJYKJVLLW-UHFFFAOYSA-N 499.353 8.467 0 40 JKAB Cc1c(OC(=O)c2ccc(F)cc2)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(C)C)oc12 1830982 OCUYFKCBZFXJTR-UHFFFAOYSA-N 473.525 6.860 0 40 JKAB COc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(OC)cc4)c3c2N)cc1 2051517 DFJFWASAFMNVFM-UHFFFAOYSA-N 466.562 6.461 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1ccccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 2095045 AUSXKBZVZRHLEM-XMMPIXPASA-N 478.574 5.190 0 40 JKAB Cc1cc(C)c2oc(=O)cc(COc3ccc4c(=O)c(-c5ccc6c(c5)OCCO6)coc4c3)c2c1 2095133 RMXXCBUXRVIXBN-UHFFFAOYSA-N 482.488 5.533 0 40 JKAB biogenic CCCCOc1ccccc1[C@H]1Oc2nc(SCC)nnc2-c2ccccc2N1C(=O)CC 2113930 PVOUNMOULARDOV-XMMPIXPASA-N 464.591 5.664 0 40 JKAB CCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3cc2oc1=O)C(=O)O 2115563 DSXITESIBAFKCN-HXUWFJFHSA-N 467.905 5.080 0 40 JKAB biogenic COc1cc(OC)c(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1Cl 2245837 XOCKIRGFMITFAZ-UHFFFAOYSA-N 495.764 6.069 0 40 JKAB Nc1c(C(=O)Nc2cccc3ccccc23)c2nc3ccccc3nc2n1-c1ccc(Cl)c(Cl)c1 2291191 KHKPSIZYAIRXME-UHFFFAOYSA-N 498.373 6.868 0 40 JKAB CC(C)Cc1nc2sc3c(SCCc4ccccc4)ncnc3c2c2c1COC(C)(C)C2 2319786 WEFCPNXEKFAGAD-UHFFFAOYSA-N 463.672 6.624 0 40 JKAB CC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)c1 2424738 UDLZMRIDUBUGOG-UHFFFAOYSA-N 452.923 5.030 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C(=O)NCCC1=CCCCC1 2644660 DIWHVACPIZDNJO-INIZCTEOSA-N 469.557 5.151 0 40 JKAB CCCCCc1nnc(NC(=O)c2cc(Cl)cc(Cl)c2I)s1 2646486 QSUJIWYUEQFYTN-UHFFFAOYSA-N 470.163 5.435 0 40 JKAB CC(C)(C)c1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 3277708 BHUPDANBTXYYBW-UHFFFAOYSA-N 471.479 5.937 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)c2ccccc2OCc2ccccc2Cl)cc1 3284141 GQFVFFHGYRQHML-UHFFFAOYSA-N 471.000 7.718 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCc2c(C)cc(C(C)(C)C)cc2C)cc1 3343001 AHQJCCYBLQDQDY-DTQAZKPQSA-N 471.597 6.618 0 40 JKAB CC/C(=C/C=C/[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@H]1O[C@@H]([C@H](C)C(=O)O)CC[C@@H]1C 4016150 HSZFOQSMGNAIJM-WKIUOYFUSA-N 465.634 6.213 0 40 JKAB CC[C@@H](OC(=O)c1cc(-c2ccccc2)nc2c(C)cc(Br)cc12)C(=O)c1ccccc1 8383696 BVIGBMOXBCKCEG-XMMPIXPASA-N 488.381 6.791 0 40 JKAB O=C(NC1CCCCC1)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nc(-c2ccncc2)n1 8622915 ZULRJPVXOVMEBV-CAOCKLPOSA-N 489.664 5.433 0 40 JKAB biogenic,in-vitro COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2ccccc2F)cc1OC 8754829 NDPVCACDUZYDLA-SFHVURJKSA-N 456.564 5.374 0 40 JKAB O=C(CSc1ccccn1)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl 8780952 CLFIYZGTMAIKBM-UHFFFAOYSA-N 461.768 5.459 0 40 JKAB C[C@H](Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)C(=O)c1ccccc1 8874747 FTIVNJFUQLAFOX-UUWLMNJRSA-N 499.566 5.733 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1F)c1ccc(-c2ccc(Br)cc2)o1 8895054 DUHDPRGPZMBQCO-UHFFFAOYSA-N 498.171 5.738 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)cc3)nc2c1 8899401 PKNOGYKBUJRPKQ-UHFFFAOYSA-N 489.786 7.398 0 40 JKAB CCC(=O)Nc1cccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)c1 8901034 LJJNHQLTVJOVHF-BQYQJAHWSA-N 482.172 5.221 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)c1Cl 8902304 YPHJAKFMGHVDPP-UHFFFAOYSA-N 490.258 7.171 0 40 JKAB C[C@]12C(=O)N(Cc3ccc(F)cc3)CC(=O)N1C[C@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 8952006 CEWPJCJGOJWZQT-PIKZIKFNSA-N 487.962 5.192 0 40 JKAB biogenic C[C@]12C(=O)N(C3CCCCCC3)CC(=O)N1C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 8952710 QUGUVVPJLYLXDF-KMRXNPHXSA-N 476.020 5.576 0 40 JKAB biogenic CO[C@H](C(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1Cl)c1ccccc1 9087781 DQSAXYRVTPDFCL-PKTZIBPZSA-N 483.793 6.168 0 40 JKAB CC(C)c1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)c3c[nH]c4ccccc34)nnc12 9127142 LFUGVADQPVEWBQ-UHFFFAOYSA-N 493.592 5.613 0 40 JKAB CCc1cc(-c2n[nH]cc2-c2nc(C)cs2)c(O)cc1OCc1c(Cl)cccc1Cl 9144930 PUOYDDJBATUIRM-UHFFFAOYSA-N 460.386 6.662 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)c1C 9207650 MFGGFJAXJJSSNV-UHFFFAOYSA-N 450.589 5.042 0 40 JKAB COc1ccc(-c2nc(/N=c3\cc(-c4ccc5c(c4)OCCO5)oc4ccccc34)sc2C)cc1 9305538 TYBOWPRNXGWMAF-QUPMIFSKSA-N 482.561 6.544 0 40 JKAB Cc1cc(Br)cc2c(C(=O)Nc3cc(Cl)ccc3Cl)cc(-c3ccccc3)nc12 9371752 STMHCNXTKJYLDP-UHFFFAOYSA-N 486.196 7.532 0 40 JKAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SC/C=C/c2ccccc2)cc1 9382874 XHHGFUZQIUFZEJ-JXMROGBWSA-N 486.622 5.506 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCC)cc1OCC 9409270 MWESWAIZEWNEKM-SANMLTNESA-N 463.578 5.705 0 40 JKAB CCOCCCn1c(SCC(=O)Nc2ccc(CC)cc2)nc2c(sc3ccccc32)c1=O 9665036 UIWQNNDSUZANQZ-UHFFFAOYSA-N 481.643 5.331 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N[C@H](C)c2ccc(F)cc2)n1Cc1ccccc1 9729473 VSRAUHXRBCJMGP-MRXNPFEDSA-N 450.539 5.003 0 40 JKAB Cc1ccsc1CN(C)C(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9834273 OLTYNGWOULHAHV-SFHVURJKSA-N 487.670 5.074 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1 9960767 PAQRWXKECAQKFB-UHFFFAOYSA-N 473.504 5.003 0 40 JKAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)CC1 10010470 GJHIZDKTNFSCJK-ZRDIBKRKSA-N 484.383 5.574 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3cccc(Cl)c3Cl)cc2)S(C)(=O)=O)c1 10357372 ZYFXOPJZIINJGZ-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB Cc1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Br)cc5)c4c3)c2C)cc1 11692865 XDNWJTZQTZQOMR-UHFFFAOYSA-N 488.345 5.707 0 40 JKAB Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2cc(Br)ccc2Cl)c1 12342272 SGBKHYSTWHOBRJ-UHFFFAOYSA-N 468.738 5.362 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccsc1 12483262 OTNMKIVKCUZJAY-SANMLTNESA-N 481.061 6.163 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 12494096 BHXNYXMSKAALSY-CQLZOXFUSA-N 477.942 7.447 0 40 JKAB C[C@@H](CNC(=O)C1C[C@@H]2CC[C@H](C1)C21SCCS1)c1nc2ccccc2n1C(F)F 12507286 SHTLJYICMJYULK-HNSVSWJLSA-N 451.608 5.264 0 40 JKAB CN(C(=O)C(C)(C)C)c1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 12600236 SVCRDKVASQZRMR-UHFFFAOYSA-N 499.655 5.008 0 40 JKAB CC(C)n1ncc2cc(C(=O)N(C)Cc3ccc(-c4ccc(Br)cc4)o3)cnc21 12768499 UGRSNEIOOGDHGP-UHFFFAOYSA-N 453.340 5.307 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)n2C[C@H]2CCCO2)cc1 12790021 DDWBOWIUWKMAOP-KBXCAEBGSA-N 490.988 5.045 0 40 JKAB CCCn1c(C)cc(C(=O)COc2cc3ccccc3cc2C(=O)Nc2ccccc2C)c1C 13063198 KXOPRUAYYYZMLR-UHFFFAOYSA-N 454.570 6.491 0 40 JKAB Cc1ccc(-c2nn(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)c(=S)n2-c2ccc(C)cc2)cc1 13070072 QLSKJFBDPLPTFD-VWLOTQADSA-N 498.652 6.253 0 40 JKAB COc1ccccc1-c1nn(CN(C)Cc2ccc(Cl)cc2)c(=S)n1-c1ccccc1 13072186 LICJYQKROOQARX-UHFFFAOYSA-N 450.995 5.822 0 40 JKAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2ccc(Cl)cc2C)ccc1OC 13133831 CCGDQSNEVBVQPW-UHFFFAOYSA-N 473.978 5.087 0 40 JKAB Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccccc4C)nn3c2=O)c1 13510902 FLFCYNAAQKJNRK-XYGWBWBKSA-N 489.604 5.144 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(Cc2cccnc2)C4)cc1 13724353 UGUHBVOCZIIBDG-UHFFFAOYSA-N 484.430 5.360 0 40 JKAB biogenic Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c(C)c1 13879458 KPKGFOJURMWGJP-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB COc1ccc(OC)c(-c2c([C@H]3c4ccccc4C(=O)N3CCC(C)C)c3ccccc3n2C)c1 13942432 QTSUCKSCTPJOMO-GDLZYMKVSA-N 468.597 6.454 0 40 JKAB O=C(CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)NCCc1ccc(Cl)cc1 13945806 BVSRLBSRRJQOIW-AREMUKBSSA-N 457.961 5.116 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 14135538 KOTDZHXMWQDKLC-UHFFFAOYSA-N 463.043 5.427 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 14153337 GJRZTZVJKMBWNV-UHFFFAOYSA-N 471.022 6.135 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(CC)ccc4o3)c(O)c2)c1 14270202 IECUSWADLPEWKE-UHFFFAOYSA-N 461.543 5.288 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)c3)oc2c1 14270719 ZFKVQEAJAAPHRH-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc(-c2ccc(Cl)cc2Cl)o1 14270777 MJBLJPPNLDCCFR-UHFFFAOYSA-N 466.346 6.129 0 40 JKAB Cc1c(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)cccc1-c1nc2cc(Cl)ccc2o1 14274067 RWQKDZFFSVQBKW-UHFFFAOYSA-N 479.945 5.355 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3o2)cc1 14274274 FENFPWNNKRUBRX-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 14277685 CBSIOCYESRVDGW-ZRDIBKRKSA-N 474.347 7.449 0 40 JKAB O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F 14809754 ZYLVCQXDEAWMMG-UHFFFAOYSA-N 489.450 5.995 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)N[C@@H]2CCCC[C@H]2NC(=O)COc2ccc(C(C)(C)C)cc2)cc1 15225968 LAGXTJGVVBZTCI-CLJLJLNGSA-N 494.676 5.283 0 40 JKAB C[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccc(Cl)cc4)cc2)N3)C1 15947699 YGBUCHWYAUBILH-YEJXKQKISA-N 452.963 6.174 0 40 JKAB Cn1ccnc1[C@@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 16261786 ROWHBBRPQYQRMJ-INIZCTEOSA-N 461.793 5.631 0 40 JKAB COc1ccc(C(=O)Cn2nc(CNc3ccc(Cl)cc3)n(-c3ccccc3)c2=S)cc1 16768979 LNTAXMMSZXBSBJ-UHFFFAOYSA-N 464.978 5.560 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)cc12 16779632 UITWQECRPSMNCU-UHFFFAOYSA-N 497.016 6.187 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccc(C(C)(C)C)cc2)cc1 16789292 HXIONUOFAFAWTL-UHFFFAOYSA-N 494.060 7.098 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846735 NBPSNBOFRSZLTG-UHFFFAOYSA-N 463.628 5.801 0 40 JKAB NS(=O)(=O)c1ccc(NP(=O)(/C=C(\Cl)c2ccccc2)/C=C(/Cl)c2ccccc2)cc1 18055899 ZQSISLNMLRLDLV-KBNZVFGVSA-N 493.352 6.499 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 20106860 UKIHHHSTDKIMFR-NRFANRHFSA-N 480.630 5.159 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 20110631 KAQPVIAHNPQRHS-NRFANRHFSA-N 483.055 5.033 0 40 JKAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3C=C12 20112197 MFRKKZWZFLPJOP-UUEOAETPSA-N 482.668 5.628 0 40 JKAB biogenic Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 20234521 XSMDMFABDRGAHI-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3ccccc3Br)cc2)CC1 20241884 DPPPZDSYGSSGBV-UHFFFAOYSA-N 480.406 5.032 0 40 JKAB Cc1ccccc1-n1cc(-c2ccccc2)c2c(N3CCN(C(=O)c4ccccc4)CC3)ncnc21 21796610 IXQFKMVTMIXCDA-UHFFFAOYSA-N 473.580 5.358 0 40 JKAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3n2)cc1 22569741 AFMFWGSSNUYGHD-UHFFFAOYSA-N 462.378 5.075 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cc(C)cc(C)c4)ccc3Cl)nc2c1 22573004 BGQWULDJXKIHCI-UHFFFAOYSA-N 463.990 6.454 0 40 JKAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)N(Cc1ccccc1)Cc1ccccc1 24607391 ROCRSOCVGZXDFW-UHFFFAOYSA-N 497.060 5.111 0 40 JKAB COc1ccc(CCN2C(=O)CS[C@@H]2c2cn(-c3ccccc3)nc2-c2cccs2)cc1OC 27061489 IOPVOVRQKMZWRA-AREMUKBSSA-N 491.638 5.435 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc(Cl)cc2)c1=O 28538890 CWEQRQNETIYHIA-UHFFFAOYSA-N 451.777 5.110 0 40 JKAB c1ccc(CCCOc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1 28617005 VHTAWTFPCHFZTM-UHFFFAOYSA-N 451.617 5.264 0 40 JKAB Cc1cc(-c2ccc(NC(=O)[C@@H]3C[C@@H]3CCC(C)C)c(C)c2)ccc1NC(=O)[C@@H]1C[C@@H]1CCC(C)C 28632162 OURJVHFOIBGXMC-YVHASNINSA-N 488.716 7.992 0 40 JKAB CC(=O)N(c1nc(COc2ccc3c(C)cc(=O)oc3c2)cs1)c1c(C)cc(C)cc1Cl 31680149 LYDXLYHYUDBPBP-UHFFFAOYSA-N 468.962 6.092 0 40 JKAB CCCCCN(C)C(=O)COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 32616789 GZRCQXUPVZDASV-UHFFFAOYSA-N 473.016 7.250 0 40 JKAB COc1ccc(CN(C(=O)c2ccc3c(c2)NC(=O)CS3)[C@H](C)Cc2cccs2)cc1 32988509 QXQQLGMBWIKYOR-MRXNPFEDSA-N 452.601 5.075 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 33739711 GSSXDNUQOHKKRA-UHFFFAOYSA-N 495.830 5.332 0 40 JKAB CCCCCCOc1ccc(/C=C2/C(=O)N(c3cc(Cl)ccc3C)C(=O)N=C2O)cc1OC 34689971 IUCRIRYBXSLRJT-CPNJWEJPSA-N 470.953 6.123 0 40 JKAB CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S 35039823 DDJQNTIYYSLRLD-HAKPAVFJSA-N 480.405 5.410 0 40 JKAB COc1ccc(NC2=NC(=O)/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)S2)c(OC)c1 35042683 MKFFHDKYQXREHP-YDZHTSKRSA-N 480.973 6.019 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1c(F)c(F)c(F)c(F)c1F 35196428 RKKPOMVVWXFLBL-WOUAJJJCSA-N 493.431 5.806 0 40 JKAB Cc1cccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)c2C)c1C 35240153 QODARBOGKQXRMM-YSMPRRRNSA-N 499.636 5.332 0 40 JKAB COc1ccc2c(c1)c(C(=O)CN1CCN(c3ccccc3OC)CC1)c(C)n2Cc1ccccc1 36006990 GHCZXOKGISDGBP-UHFFFAOYSA-N 483.612 5.020 0 40 JKAB CN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)c1ccccc1-c1ccc(Cn2cccn2)cc1 40146839 WJUTXLMNOADLPQ-UHFFFAOYSA-N 475.596 5.693 0 40 JKAB C[C@@H]1Cc2ccccc2N1c1nc2ncn(-c3cc(Cl)cc(Cl)c3)c(=S)c2c(=O)[nH]1 40385803 ZYQVQVJPZPERMH-LLVKDONJSA-N 456.358 5.228 0 40 JKAB CCOc1ccc(-c2nc(CN(c3ccc(OCC)cc3)S(=O)(=O)c3ccccc3)c(C)o2)cc1 48989808 BPUHBTBCDIKXPW-UHFFFAOYSA-N 492.597 5.843 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NC5CCCCCC5)C4)nc23)cc1 49421264 XNONAAJCQIHKTH-IBGZPJMESA-N 464.635 5.015 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 57251286 QFBJBCUVIDZTST-UHFFFAOYSA-N 486.685 5.433 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccccc1Cl 57488024 ROALCKDPQBZQRY-UHFFFAOYSA-N 462.383 5.485 0 40 JKAB COc1ccc([C@@H](NC(=O)c2cccc(OCc3ccccc3Cl)c2)c2ccccc2)cc1 67192453 GRLKAJJKTWFWFZ-MHZLTWQESA-N 457.957 6.447 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(C)c(C)c1 67689994 NNWYMQUYUCBNCL-UHFFFAOYSA-N 477.655 5.725 0 40 JKAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2C[C@@H](O)[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@]23C)O1 70691818 VGALEQRDKRZJFD-YJIRKYAXSA-N 476.742 5.712 0 40 JKAB biogenic Cc1ccc(Cl)cc1N1CCN(c2c(C(=O)N3CCCCC3)cnc3ccc(Cl)cc23)CC1 72328400 GOGXGMRVKXOMLD-UHFFFAOYSA-N 483.443 5.803 0 40 JKAB COc1ccc2[nH]c(C)c(C(=O)CSc3nnc(-c4ccc(O)cc4)c(-c4ccc(O)cc4)n3)c2c1 72341221 QGMYINGKIIAYGQ-UHFFFAOYSA-N 498.564 5.390 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1cccs1 102877460 FDINHHGBYBYBDZ-OLILMLBXSA-N 488.628 8.018 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccccc2F)C(=O)N1Cc1ccc(Br)cc1 106725173 VFBJDHYYRJFKLE-XKZIYDEJSA-N 498.373 6.404 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1Cc1c(F)cccc1Cl 106741835 ZDVOFNGUWLJDOH-UUYOSTAYSA-N 471.912 6.434 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 222524994 CAPOJDVZUKJVRF-RUZDIDTESA-N 482.983 5.024 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(Cl)c1 222692214 TZEKDZWRFVEUTD-QHCPKHFHSA-N 499.836 5.031 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 222750669 FXKQTKDIXBVMDP-JOCHJYFZSA-N 479.448 5.828 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 222800435 WKQFELBNBKNPDE-FQEVSTJZSA-N 473.803 5.660 0 40 JKAB CC[C@@H](C(=O)NCc1ccc2ccccc2c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222809080 PKEHJFHQQPATPE-NRFANRHFSA-N 465.402 5.008 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 222834285 GIVNJCWFUMUYEL-XMMPIXPASA-N 485.411 5.067 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c2ccc(C)cc2C)cc1 222914508 XISIEMFYJRCQDH-QHCPKHFHSA-N 490.669 5.563 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 223394355 MBJXVLHBAQAWCW-SANMLTNESA-N 463.021 5.276 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1Cc1cccnc1 223451914 QILLRVORDSEIOW-DHIUTWEWSA-N 468.611 5.050 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 223744881 OCZFQVMPCFBDJU-DEOSSOPVSA-N 452.639 5.395 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 223765054 ZPJRDWRHTCFDIM-UHFFFAOYSA-N 471.022 5.504 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 223776701 HSYSARXHSKYUND-BJKOFHAPSA-N 496.419 6.834 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 223835284 KILIFJJIJWSPHB-INIZCTEOSA-N 453.435 5.088 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 223906096 ZOSWDZSLUBUYFX-RPBOFIJWSA-N 457.578 5.255 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 223947120 IXFFUYGPLCYDOM-UHFFFAOYSA-N 480.630 5.174 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c(C)c1 223975295 MZUNMMSTQCLKNO-SFHVURJKSA-N 477.432 5.465 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 224090205 DXIIPJIMAFHRDA-GOSISDBHSA-N 491.495 5.572 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(OC)cc1 224235424 LZYKWJCVBHOENQ-SANMLTNESA-N 479.020 5.057 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccc(C)c(C)c1 224290970 OOGUTVVRXHQUSF-UHFFFAOYSA-N 463.883 6.816 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 224368261 FVIZJETURVWKLJ-HSZRJFAPSA-N 477.045 5.579 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccc(C)cc1 224472349 XFLNFUJFOHNMGJ-UHFFFAOYSA-N 469.606 7.376 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 224477375 LWHKONODNUEVJM-DEOSSOPVSA-N 491.459 5.855 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(OC)c2)c1 224541570 BPJWOGZWIIYDKJ-LOSJGSFVSA-N 456.571 5.067 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224590943 JIAGAKIKSLSSQA-OAQYLSRUSA-N 483.461 5.179 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1C 224633682 NRGIHEAYGKBLOZ-IZZNHLLZSA-N 454.599 6.006 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1CSc1ccc(Cl)cc1 224679955 OYLACFBPBZOCDJ-UHFFFAOYSA-N 492.424 6.954 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(Cl)cc1 224694721 VSATWCNEASIOCV-QGZVFWFLSA-N 495.845 5.203 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224759695 YASUPYTWGWNUFZ-MRXNPFEDSA-N 497.850 5.892 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224931257 CHYQAWYTVZZNLU-MHZLTWQESA-N 492.660 5.532 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Br)s2)N1CCCNc1ccccc1 225034350 ZJNJBQCZIYLVHZ-PMACEKPBSA-N 473.465 5.380 0 40 JKAB Fc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225051396 BXWLUTRDKAPXEM-FTJBHMTQSA-N 471.605 5.486 0 40 JKAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1 225185778 UVQYTPWVXJHUJE-HXUWFJFHSA-N 464.653 5.077 0 40 JKAB COc1ccccc1Cn1c(SCc2ccc(F)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 225544402 BUHZJQRXPOHZGG-UHFFFAOYSA-N 471.557 5.880 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1 225572107 DGOYWWDHLWTFEB-MIKFSWKUSA-N 466.606 6.042 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)c1 225633896 LFMKSAIGEHHXFG-WUFINQPMSA-N 495.652 5.490 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 225696781 KYKKNOZIVYSAAH-VGSWGCGISA-N 481.489 6.116 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)N[C@H](C)CC)cc1 225718071 JSAKCWMFAUQNKL-HOYKHHGWSA-N 477.476 6.211 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 245231909 MSPAROZJDWFINM-KZVDOYCCSA-N 491.377 5.771 0 40 JKAB CCOC(=O)C(C)(C)[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](OCc4ccccc4)CC[C@H]32)C1 245240959 VNGJFXUXGJXUPC-FCHKZDKVSA-N 496.732 6.935 0 40 JKAB C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)CCC(=O)O1 253531437 RVZSDYIRDJLCRT-NBFIPJCFSA-N 476.657 6.887 0 40 JKAB O=C(c1ccnc(Cc2ccc(F)cc2)c1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257205951 BBFCTQQVSNSQIX-JOCHJYFZSA-N 473.523 5.549 0 40 JKAB CC1(C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)C2)CCN(C(=O)c2ccc(F)cc2)CC1 257217377 CYRYSMQFMMBDCF-NRFANRHFSA-N 473.592 5.098 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2)C1 257228448 FTWXWGZICDAAHA-GDLZYMKVSA-N 491.031 5.690 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3ccc(-c4scnc4C)nc3)C2)o1 257245808 IREBQZOSVCQKRS-FQEVSTJZSA-N 474.586 5.121 0 40 JKAB COc1cc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(CCc3ccccc3)n2)cc1OC 257263025 LOBFTDBGYVWSTR-UHFFFAOYSA-N 492.959 5.594 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@H]3c3cncc(Cc4cccc(Cl)c4)n3)cc2)n1 257264100 LSXYYBIABJMEJT-MHZLTWQESA-N 486.019 5.560 0 40 JKAB C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(Br)c1)C[C@]2(C)NC(=O)Cc1ccc(F)cc1 257298577 RMIPFVOKAQZEEZ-MSVQFQDFSA-N 474.414 5.972 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cnc3ccccc3c1)C2)C1(Cc2ccccc2)CCOCC1 257307613 SZLZDPPJVSKAJQ-SVBPBHIXSA-N 454.614 5.586 0 40 JKAB Cc1cccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cccc5ncccc35)C4)CCOCC2)c1 257312235 UMYSNLMHKPVCDH-UIOOFZCWSA-N 454.614 5.604 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O 257473502 LJORXTIGOHMBOS-OAGUGKSDSA-N 486.693 5.383 0 40 JKAB biogenic,in-vitro CCOc1c(OC)cc(Br)cc1[C@@H]1[C@@H](c2ccccn2)N=C2SC[C@H](CC)N21 260763001 HYUVNRWWKGJKRR-GDIGMMSISA-N 462.413 5.231 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2cccc(C)c2)cc1 260930979 LSBSUPJIOWMLMZ-HSZRJFAPSA-N 464.631 5.301 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1C 260951513 YHKMWPKPKGEFCG-KBMIEXCESA-N 499.032 5.099 0 40 JKAB Cc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408528811 HEYLQCWLZRQMFN-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1ccc(CNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cc1 408546945 HSLOJGUMQSZBNS-UHFFFAOYSA-N 486.593 5.299 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1NC(=O)c1ccccc1C 408562364 ZICNXWDOUNTZFF-UHFFFAOYSA-N 498.910 5.729 0 40 JKAB Cc1cc(S(=O)(=O)Nc2cccc3ccccc23)ccc1NC(=O)c1ccc(Cl)cc1 408611871 XFAYHDGVWMCPBK-UHFFFAOYSA-N 450.947 5.855 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc(Cl)c1OCc1ccccc1 408623401 TUQAOKIVNZPODO-UHFFFAOYSA-N 487.983 7.671 0 40 JKAB Cc1nnc(S/C(=C\c2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)O)o1 408632587 ROHHPHFSXHPALF-MFOYZWKCSA-N 481.755 5.591 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 408661678 BUQHNPAQHPAFSV-MEKIYTOJSA-N 465.590 5.717 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408678276 DXPZJAKQDSMNEQ-HSZRJFAPSA-N 472.994 5.554 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(C)c(C)c2)n1 408697371 GTTTVNFTIAFAJC-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(F)cc2)c1 408698175 LTGIEIRJKFUIEY-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408703657 VWPPVKFDUAQSKJ-UHFFFAOYSA-N 479.385 5.592 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)c1 408751031 VOQIPABFRNXISU-UHFFFAOYSA-N 461.612 6.205 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccccc4)c(Br)c3)S2)cc1 408779842 MAEBJWJGUFJSDL-LWUPDDLQSA-N 495.442 6.190 0 40 JKAB CC(C)(C)c1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(C(C)(C)C)c1O 408884780 VOWSZEKSWGLSEM-MOSHPQCFSA-N 484.593 5.801 0 40 JKAB C[C@@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408924190 DFZLYJIPYLZJNQ-OAHLLOKOSA-N 480.533 5.626 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCc1c(C)cc(C)cc1C 408988589 IKDNPJPZMJQVII-UHFFFAOYSA-N 488.653 7.236 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCc1ccccc1 409013441 VAAFPGADYWMWDH-CIAFOILYSA-N 466.896 5.160 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N1c1ccccc1Cl 409051479 CUOYTVNJZOOAOR-MTJSOVHGSA-N 474.340 6.952 0 40 JKAB CCN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C1=O 409069948 YRJRIXILSBIXRW-CIAFOILYSA-N 458.366 6.782 0 40 JKAB CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O 409094364 DSTARHVCBSKEMO-LICLKQGHSA-N 452.757 5.738 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccncc2)c1 409102961 BZIIQCQGQMMSEH-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB Cc1ccc(COc2c(Br)cc(Br)cc2CNc2cc(C)ccc2C)cc1 409110512 DCZXQLYFNQWAGN-UHFFFAOYSA-N 489.251 7.328 0 40 JKAB CCc1ccccc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Cl)c1 409110868 ZEFYPKNHJOVDRG-UHFFFAOYSA-N 455.212 8.054 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(Cl)c2)c2ccccc21 409113800 IXDFVVQPBXALMD-BKUYFWCQSA-N 452.381 7.116 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2ccc(C)c(Cl)c2)cc1 409114678 PTAFBJCLUCGRLF-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2CC)cc1 409154912 LEXJOFRVWVIPSF-UHFFFAOYSA-N 468.623 5.438 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC 409160698 IDTHHTIFZXACEV-INIZCTEOSA-N 470.772 5.321 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccccc2OC(=O)c2ccc(Cl)cc2)C(=O)O1 409193670 KNGADDSIJFFWGV-UNOMPAQXSA-N 468.292 5.566 0 40 JKAB CCOc1cc(CNc2ccc(F)cc2)cc(I)c1OCc1ccc(C)cc1 409205964 KXWATENLNSQKDF-UHFFFAOYSA-N 491.344 6.329 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(-c4ccc(Br)c(Cl)c4)o3)C2=O)cc1 409230480 DSILJEQLPYILQW-YBFXNURJSA-N 471.738 5.764 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409252510 CBHZZPHRSIJBFX-UHFFFAOYSA-N 493.818 6.984 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccccc3Cl)cc2Br)cc1Cl 409255239 ZNCQDEBISJDSHJ-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C(C)C 409359907 OCZUPQNHGNGJOM-UHFFFAOYSA-N 489.439 5.494 0 40 JKAB Cc1cc(C)c(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 409388345 LPJKRDGSQLOCRQ-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB CCN1CCCCN(C(=O)c2ccccc2F)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561115 QCHJLSWKLMCVAZ-HSZRJFAPSA-N 474.576 5.214 0 40 JKAB O=C(CCC1CCC1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570099 JYEGYJNKXVYFAJ-UHFFFAOYSA-N 489.704 5.878 0 40 JKAB CCCN1CCCCCCN(C(=O)c2ccc(Cl)cn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582063 KAUWAAIPOHJIPG-RSXGOPAZSA-N 498.067 5.994 0 40 JKAB COc1cc(CCC(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2CC(C)C)on1 643582184 NVFBDPMELYEBGS-QFIPXVFZSA-N 463.578 5.064 0 40 JKAB O[C@@H](CN1CCN(c2cc(Cl)ccc2Cl)CC1)Cn1c2ccccc2c2ccccc21 1565523751 URWRRSDWCQYYMC-IBGZPJMESA-N 454.401 5.284 0 40 JKAB O[C@H](CN1CCN(c2cc(Cl)ccc2Cl)CC1)Cn1c2ccccc2c2ccccc21 1565523752 URWRRSDWCQYYMC-LJQANCHMSA-N 454.401 5.284 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1 800072 ITSVXTLFYOIONN-QGZVFWFLSA-N 478.458 5.852 0 40 JKAB O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(-c2ccc(Br)cc2)o1 861635 QXFLQALRGKYKES-UHFFFAOYSA-N 459.303 5.695 0 40 JKAB CN(CCc1ccccn1)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 866844 QOQNHGXNLTWABN-PKOBYXMFSA-N 498.336 5.560 0 40 JKAB Cc1cc2cc3c(cc2n2c(SCC(=O)N(Cc4ccccc4)c4ccccc4)nnc12)OCCO3 877424 UIAATQBWPKZFLG-UHFFFAOYSA-N 496.592 5.288 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(F)cc3F)n2)cc1 920517 IUVPIZISSBUEEC-UHFFFAOYSA-N 469.435 5.570 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 925595 OLMURSAZQTYDHC-UHFFFAOYSA-N 478.614 5.427 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)N4CCCCC4)ncnc3c2c2c1CCCC2 1243639 PGARUADGXYJMAC-UHFFFAOYSA-N 454.665 5.421 0 40 JKAB Cc1sc2c(c1C)C(c1cccc(Cl)c1)=NCC(=O)N2CC(=O)c1cccc(Cl)c1 1329325 VSKPAWCIEFRKAH-UHFFFAOYSA-N 457.382 5.739 0 40 JKAB CCOc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(C)cc1 1331966 YSBQZGKATVDXOJ-AREMUKBSSA-N 484.531 5.350 0 40 JKAB FC(F)(F)c1cnc(-c2cnc3c(Br)c(-c4ccccc4)nn3c2)c(Cl)c1 1391622 DSUFDBJHMDOITG-UHFFFAOYSA-N 453.649 5.893 0 40 JKAB COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cc(C)cc23)c1 2079790 WZYLDSWGBXSMJM-UHFFFAOYSA-N 491.385 6.551 0 40 JKAB CCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)cc1Br)Nc1ccccc1-2 2084031 IDAQKDIAJILONR-IBGZPJMESA-N 489.395 5.324 0 40 JKAB Cc1cc(Br)ccc1N1COc2c(cc3c(-c4ccccc4)cc(=O)oc3c2C)C1 2113978 JAKIYLZEOMKNQE-UHFFFAOYSA-N 462.343 6.196 0 40 JKAB biogenic CCCCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(C(C)C)cc2)C1=O 2156220 ISHJBSPEXZGVMA-WNJJXGMVSA-N 487.644 5.183 0 40 JKAB biogenic CCOC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3c2=O)cc1 2157594 HQLHDDDWHYTMFV-UHFFFAOYSA-N 488.448 5.018 0 40 JKAB biogenic CCOc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)F)sc2c1CC[C@@H](C(C)(C)C)C2 2182407 JRNMEWWXYNVONC-CYBMUJFWSA-N 468.541 6.051 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)c1C 2230471 CCSXRSNJUXOYAZ-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2246061 YDSUQOASQHRGEG-UHFFFAOYSA-N 451.035 6.634 0 40 JKAB Fc1cccc(F)c1CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1 2264343 FWPNHVYZNJPDBQ-UHFFFAOYSA-N 459.319 5.662 0 40 JKAB CCOc1ccc(NC(=O)c2c(N)n(-c3ccc(Cl)cc3)c3nc4ccccc4nc23)cc1 2325994 RHZRHUNKBZHNQJ-UHFFFAOYSA-N 457.921 5.460 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 2327958 SQVFLDHOWKEJKX-MHZLTWQESA-N 454.957 6.999 0 40 JKAB CCc1nc(N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c2oc3ccccc3c2n1 2332975 ZASJOZUHNJCAFB-UHFFFAOYSA-N 463.581 6.091 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cc(Br)ccc3n2)cc1 2354649 NENLCZGIDOWTOR-UHFFFAOYSA-N 488.381 6.827 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(F)cc2F)cc1 2435038 HLBYBHHQQJTJSN-UHFFFAOYSA-N 496.539 5.254 0 40 JKAB COc1cc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)ccc1OCc1c(C)noc1C 2628485 NFIOZWRGBYBOLK-UHFFFAOYSA-N 487.560 5.116 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(Cc3ccccc3Cl)c2C)n1C 2651354 CQEPCADAFZHRQF-UHFFFAOYSA-N 481.021 5.586 0 40 JKAB O=C(CCN1c2ccccc2Sc2ccccc21)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 2662812 QOGCEAJYEUKQKS-UHFFFAOYSA-N 489.622 5.600 0 40 JKAB C[C@@H](Cn1cc(Br)cn1)c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1 2809671 JIGCTTWTYXQSEZ-NSHDSACASA-N 496.797 5.082 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(C)ccc4C)c3N2)cc1OC 3012519 NZJIIHLQIHDXMC-WIYYLYMNSA-N 474.483 5.430 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cnn2c1N[C@@H](c1ccc(C)cc1)C[C@H]2C(F)(F)F 3012647 YFSJQHIGPFQHPY-APWZRJJASA-N 464.875 5.766 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc(OC(=S)Nc2ccc3ccccc3c2)cc1 3112499 WOMZZMOMUVPCRE-UHFFFAOYSA-N 477.383 6.630 0 40 JKAB CCCCN(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 3307580 ANJLSYGOOZKWQD-UHFFFAOYSA-N 476.948 5.405 0 40 JKAB Cc1cccc(Oc2ccccc2NC(=O)CS[C@@H](c2ccccc2)c2ccc(Cl)cc2)c1 3330265 SXKZHIYFPWYDHZ-NDEPHWFRSA-N 474.025 7.902 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)n1C 3407177 DKLQPLOHCWWFFU-UHFFFAOYSA-N 492.626 5.286 0 40 JKAB CCc1cc2c(COC(=O)c3cc(Br)c(Br)s3)cc(=O)oc2cc1O 3433645 KTEDGQOENDRARZ-UHFFFAOYSA-N 488.153 5.005 0 40 JKAB CCc1cc2c(=O)n(CCc3ccccc3)c(SCc3nnc(-c4cccs4)o3)nc2s1 3547898 KXFPIEAITYOUMV-UHFFFAOYSA-N 480.640 5.667 0 40 JKAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3cccc(Br)c3)N2C1=O 3636817 FVJOBZVZFHZUNR-ICSRJNTNSA-N 485.403 5.231 0 40 JKAB Cc1cc2nc(-c3cccc(NC(=S)NC(=O)c4ccc(Br)cc4)c3)oc2cc1C 3770750 SDBBFDVRDJYFQW-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1 4121905 QUOUHGPTWOMIPG-UHFFFAOYSA-N 482.049 5.914 0 40 JKAB O=C(NCC1CCC(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1)OCc1ccccc1 6142142 DVFYZOLTYJFPOU-UHFFFAOYSA-N 489.568 5.310 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=S)NC3CCCCC3)cc2c1 6196649 WSJHAQOLWUITQD-UHFFFAOYSA-N 477.674 5.487 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(C)cc2)n2nc(SCc3ccccc3F)nc2N1 8591625 MXYPCJCWODLMJD-QHCPKHFHSA-N 486.576 5.341 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)cc1Cl 8604943 YXRFMWAQMVHQBT-UHFFFAOYSA-N 495.944 5.177 0 40 JKAB COC(=O)c1c(Oc2ccc(Br)cc2)nnc(-c2ccccc2)c1-c1ccccc1 8612763 SNSKZKWDBOTRMP-UHFFFAOYSA-N 461.315 6.152 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)c1cccc(Cl)c1 8718870 RFECFNSKNMCTLC-YWZLYKJASA-N 491.444 5.400 0 40 JKAB C[C@H](Sc1ncc(-c2ccccc2)n1C1CC1)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 8723881 MSQCDQYYNLIDJY-AWEZNQCLSA-N 460.584 6.296 0 40 JKAB O=C(N[C@H](OC[C@@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc2ccccc12 8739636 VRSQERDXHFMAAL-UCNVEGJOSA-N 469.840 5.547 0 40 JKAB biogenic O=C(CSc1nnc(-c2cccnc2)n1C1CC1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 8746073 IQEXZMGCDQZZNG-UHFFFAOYSA-N 488.539 5.025 0 40 JKAB COc1ccc2c(-c3cc4ccc(OCc5cccc(Cl)c5)cc4oc3=O)cc(=O)oc2c1OC 8790722 DIFANMGOJZEPBL-UHFFFAOYSA-N 490.895 5.816 0 40 JKAB biogenic CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc5c(Cl)cccc45)cc3n2)cc1 8832178 VELZXRZGZVRSTL-UHFFFAOYSA-N 468.988 7.130 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc(OCC)c1OCC 8900980 OTBIDPCJZPMSEG-UHFFFAOYSA-N 488.540 6.134 0 40 JKAB CCOc1ccc(Br)cc1[C@H]1N=C(O)c2c(sc3c2CCN(C(C)C)C3)N1 8923463 RMDFHRZZBWJEMZ-SFHVURJKSA-N 450.402 5.105 0 40 JKAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 8965628 IJOIWIKHJJAONQ-MUUNZHRXSA-N 465.509 5.038 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)n[nH]2)c(O)c1C 9124263 YGGKJVWBGPHDTG-UHFFFAOYSA-N 469.472 5.768 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c(Cl)c1 9190428 XNTRWASGWBWHIC-UHFFFAOYSA-N 456.358 5.163 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)ccc1OCCC(C)C 9193222 FOFYLAUFLNUUNR-SANMLTNESA-N 484.552 5.680 0 40 JKAB CCCC[C@@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 9202362 OUVUBAWOFKHBRC-MJSQZNGASA-N 499.010 5.730 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238072 XAXIOQMKNZJONV-FGZHOGPDSA-N 476.005 5.613 0 40 JKAB C[C@@]12COc3ccccc3[C@H]1c1sc(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)c1SC2 9244766 CUEWOWLQTMTWER-AVRDEDQJSA-N 492.544 5.204 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccc(Cl)cc1 9272460 KWRCYCMVQGXSCO-XXPUXXJYSA-N 499.072 8.479 0 40 JKAB COc1ccc(Br)cc1-c1nc(COC(=O)CCC(=O)c2ccc(F)cc2)cs1 9283985 QTBUEKOEBRQDLQ-UHFFFAOYSA-N 478.339 5.427 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2ccc(C)cc2C)cc1 9295388 LWNOXDGNRHJIRK-JWQCQUIFSA-N 485.613 5.180 0 40 JKAB CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@H](C)C3)cc21 9435468 ACQTVOUDDQQPMW-OALUTQOASA-N 484.637 5.483 0 40 JKAB CCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 9531150 LLSYAWWRIDBSMX-UHFFFAOYSA-N 461.953 5.019 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(SC(F)F)cc2)nc2ccccc2c1=O 9539922 AAXSXROYSPSDEZ-UHFFFAOYSA-N 499.564 5.440 0 40 JKAB O=C(Nc1ccccc1Cl)C(=Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1Cl 9664811 RRFCWHWIQSZXJH-UHFFFAOYSA-N 469.324 5.425 0 40 JKAB COc1cc2c(cc1NC(=O)COC(=O)/C=C/c1ccc3ccccc3n1)oc1ccccc12 9670269 UVKCMLWWQQFGNQ-OUKQBFOZSA-N 452.466 5.338 0 40 JKAB Cc1ccc(-c2nnc(S)n2CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 9730047 FUQANUWJSBRVCX-UHFFFAOYSA-N 486.420 5.067 0 40 JKAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 9804744 RTMNGRIBVGNWPM-XMMPIXPASA-N 498.608 6.049 0 40 JKAB biogenic CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc(C(C)C)cc1 9856075 QAEQYABXOKGJKY-UHFFFAOYSA-N 468.553 5.393 0 40 JKAB O=S(=O)(Cc1ccc(Cl)cc1Cl)Nc1ccccc1SCc1ccc(Cl)cc1 10112689 RFKPATPQADFWIG-UHFFFAOYSA-N 472.846 6.881 0 40 JKAB O=S(=O)(Cc1ccc(Br)cc1)Nc1ccccc1SCc1ccc(Cl)cc1 10112694 HRJWCEVKLXIVLP-UHFFFAOYSA-N 482.852 6.337 0 40 JKAB CCc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)CC(c2ccccc2)c2ccccc2)cc1 10245507 HXFXBNHUDURGMT-UHFFFAOYSA-N 488.587 7.408 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 10325089 VPTSRWPGOGHJFC-UHFFFAOYSA-N 487.021 5.412 0 40 JKAB CC(=O)Nc1ccc(-c2csc(NC(=O)CCc3ncc(-c4ccccc4F)o3)n2)cc1 11478707 JTKCKHVDSXKVIW-UHFFFAOYSA-N 450.495 5.134 0 40 JKAB O=C1CN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@H](c2ccccc2)c2cc(Cl)ccc2N1 11617093 WEKZCLYPSWHFDP-HHHXNRCGSA-N 480.951 5.755 0 40 JKAB COc1ccc(Cc2nnc(S[C@@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)o2)cc1 11648281 LKYOEKAFCGFCBA-XMMPIXPASA-N 459.571 5.758 0 40 JKAB Cc1cccc(Cc2cnc(NC(=O)c3ccc4noc(-c5ccc(Cl)cc5)c4c3)s2)c1 11690019 VVGAQTAIJJBZHL-UHFFFAOYSA-N 459.958 6.756 0 40 JKAB CN(C)c1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2c[nH]c3ccccc23)cc1 12042792 INUHUZJEGDHNFS-MUUNZHRXSA-N 454.658 7.715 0 40 JKAB Cc1nc(-c2ccc(CCNC(=O)c3ccc(NC(=O)c4cccs4)cc3)s2)cs1 12396811 BXUSACYEFUKTDM-UHFFFAOYSA-N 453.614 5.466 0 40 JKAB COc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c(OC)c1 12401715 MMZCJIUBMRKRDI-BIUKWBTCSA-N 463.618 5.735 0 40 JKAB biogenic COc1cccc(C(=O)c2sc(Nc3ccccc3OC)c(S(=O)(=O)c3ccccc3)c2N)c1 12414598 XJKVAWFWIYRKJI-UHFFFAOYSA-N 494.594 5.155 0 40 JKAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3cc(Cl)ccc3OC)n2)cc1OC 12442263 ITQGSDPEHXRWQU-UHFFFAOYSA-N 484.965 5.236 0 40 JKAB CCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=NNC(c1ccc(Br)cc1)=N2 12486558 XHTJBZFYEKNFKV-UHFFFAOYSA-N 454.755 5.935 0 40 JKAB Cc1ccc(C(=O)O/C(=C/c2nc3ccccc3n2CCc2ccccc2)c2ccc(C)cc2)cc1 12523816 XRVYTBXMCCELQO-JBASAIQMSA-N 472.588 7.251 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)N(Cc3ccccc3)Cc3ccccc3)s2)cc1 12566545 LMZFISRUFHLIDG-UHFFFAOYSA-N 460.628 5.911 0 40 JKAB Cc1ccc(N=[P@@](Oc2cccc(Br)c2)(c2ccc(C)o2)C(C)(C)C)c(C)c1 12575320 CZRPUGATCWFRPD-MUUNZHRXSA-N 460.352 7.918 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(Cl)c3)nnc2-c2ccccc2OC)cc1 12597059 ZKDUNVYBLSOYQM-INIZCTEOSA-N 495.004 5.724 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)cc1 12609168 NENQPXOXIZNVBR-UHFFFAOYSA-N 473.023 6.182 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nnc(Nc3ccc(C)cc3C)s2)cs1 12624175 BZBKXUDBHMYAFF-UHFFFAOYSA-N 495.699 6.949 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccoc2C)n1Cc1ccccc1 12789741 SGUAXEATLBHUME-AZUAARDMSA-N 474.630 6.528 0 40 JKAB COc1ccc(Br)cc1-c1nc(CSc2nnnn2-c2cccc(C)c2C)cs1 12809576 QSIIHMZAAVVKAS-UHFFFAOYSA-N 488.436 5.466 0 40 JKAB COc1ccccc1[C@H]1CN2C(=O)CN(C[C@H](C)c3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12879961 SGYARIKDNVKOFC-BZJRYSCWSA-N 493.607 5.012 0 40 JKAB biogenic COc1ccccc1-c1cc(CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(F)cc2)on1 12991302 HAEUSDPADZKXBE-SFHVURJKSA-N 493.608 5.909 0 40 JKAB COc1ccc([C@H]2[C@@H](C(=O)Nc3cc(C)cc(C)c3)CCC(=O)N2c2ccc(C)cc2)cc1OC 13040708 OXLZMGCTKHLSPO-CUBQBAPOSA-N 472.585 5.752 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13064988 CIXWMXNCOWTEDL-MUUNZHRXSA-N 498.675 5.660 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cccc(Oc2ccccc2)c1 13129048 NQNUXCJYLQIWRR-UHFFFAOYSA-N 480.586 5.305 0 40 JKAB CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1oc2ccccc2c1COc1ccccc1 13134347 PDKBIXCZXZSWBY-UHFFFAOYSA-N 495.535 5.734 0 40 JKAB C[C@H](NC(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)C12CC3CC(CC(C3)C1)C2 13146362 PHAMZVBGSXPMLV-NGVVTVSOSA-N 499.727 5.667 0 40 JKAB Cc1ccc(C2=NN(C(=O)COC(=O)c3c(-c4ccccc4)noc3C)[C@H](c3ccco3)C2)cc1 13149091 BZGZSENACQVHQS-QFIPXVFZSA-N 469.497 5.086 0 40 JKAB COc1cccc(CN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccccc2C)c1 13497436 OJAGXQQBKNGLMM-SANMLTNESA-N 476.642 5.898 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500353 CSRDNUBFMNBMPT-RUZDIDTESA-N 490.627 5.507 0 40 JKAB COc1ccccc1N1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)N(Cc2ccccc2Cl)C1=S 13576978 QABUDRKHLLSCIC-JOCHJYFZSA-N 494.016 5.188 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1c2ccccc2Sc2ccccc21 13717241 CFFAAEOVUBTGGW-UHFFFAOYSA-N 479.627 6.086 0 40 JKAB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 13770512 UWYACZATRJHYMB-ZNZIZOMTSA-N 490.531 5.064 0 40 JKAB CSc1nc(SCc2ccccc2)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 13803639 IUTZKLJGACGANS-UHFFFAOYSA-N 495.739 7.304 0 40 JKAB O=C(Cc1c(Cl)cccc1Cl)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 14067903 WAYGIOBXEVKLMW-UHFFFAOYSA-N 481.177 5.540 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 14411319 XBBSKRLIFONZEC-UHFFFAOYSA-N 464.631 6.076 0 40 JKAB O=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)NCC1CCCCC1 16045051 VMRISGVHBWTATK-UHFFFAOYSA-N 476.690 6.316 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNCc2cccs2)c(Cl)c1 16430634 BKWCPVXUBDESIO-UHFFFAOYSA-N 457.220 6.686 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(SCc4cccc(F)c4)ncnc32)cc1Cl 16758090 KBKPOEBRHMEANF-UHFFFAOYSA-N 459.977 7.481 0 40 JKAB Cc1cc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)ccc1Cl 16903271 OYESZBQPYOSCPT-RXVVDRJESA-N 493.966 5.098 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(C)c(C)c3)c2-c2nc3ccccc3s2)C1 17052618 BWIHPWCIGQHSON-UHFFFAOYSA-N 461.612 5.799 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3Cl)c2-c2nc3ccccc3s2)C1 17297217 JANFTFDZOGPUDP-UHFFFAOYSA-N 498.029 6.445 0 40 JKAB COc1ccc([C@H](CNC(=O)Cn2c(-c3cccs3)n[nH]c2=S)c2c[nH]c3ccccc23)cc1 18074723 QTLJOZDKYFMIOQ-IBGZPJMESA-N 489.626 5.107 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@@H](c1ccccc1)c1ccccc1C 20035153 QHZLOADOZGDXEL-MHZLTWQESA-N 492.641 5.088 0 40 JKAB C[C@H](NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1)c1ccc(F)cc1 20451436 XACDRJRTVSAUSJ-HNNXBMFYSA-N 495.403 5.590 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)cc1C 20516503 SZCBHOPHBHLIDH-UHFFFAOYSA-N 469.979 5.186 0 40 JKAB CCOC(=O)c1nnc2c(-c3cccc4ccccc34)c(C)nn2c1CSc1ccc(C)cc1 20633629 GITKEVXLTKDNGJ-UHFFFAOYSA-N 468.582 6.030 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(SC)cc1 21005611 SSDREONQRZXDSY-RUZDIDTESA-N 471.582 5.756 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2cccc(Cl)c2)cc1 22275946 CHRUNRUPAIGPLY-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2cccc(Cl)c2)cc1 22276018 GWOSROHXAPZKHR-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2cccc(Cl)c2C)cc1 22277796 ZEGJPTNFRSYFDP-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 22572858 ZYGQQZKHDJNECQ-UHFFFAOYSA-N 463.773 6.941 0 40 JKAB CCOC(=O)Cn1nc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1 22573054 PIHGSYRRHJSRJV-UHFFFAOYSA-N 464.157 5.305 0 40 JKAB CCOc1ccc2nc(N3CN(c4nc5ccc(OCC)cc5s4)CN(C(C)C)C3)sc2c1 22741218 OSAWUXIMQTVLPO-UHFFFAOYSA-N 483.663 5.613 0 40 JKAB COc1ccc(NC(=O)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 27299480 YISGPSRAUCRURH-UHFFFAOYSA-N 475.592 6.980 0 40 JKAB COc1ccccc1NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209119 QRSMTIYMPUZWBR-UHFFFAOYSA-N 470.547 5.126 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(Br)c3)c(Cl)c2)cc1 30849400 LHSMCKRKWYLYSJ-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB COc1ccc(C)cc1NC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3C)sc2c1 33018301 RTLUSIPRKYGELZ-UHFFFAOYSA-N 492.626 6.297 0 40 JKAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OC(=O)c1cccc2ccccc12 33347761 LRRTWKQBMJZGSY-YZSQISJMSA-N 492.556 5.228 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Br)c3)ccc2C)cc1 33658364 TTWFBWZQYMIGTP-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)Cc1ccccc1 35107043 SQXOTFUFGLZOHB-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCC(c2nc3ccccc3o2)CC1 35673045 QQWOCLRGJBICGH-UHFFFAOYSA-N 452.308 5.265 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)nnc2c1-c1cccc(Cl)c1 40385183 JFEOXVHRJBCXAZ-UHFFFAOYSA-N 499.958 5.944 0 40 JKAB O=c1c2cnc3c(-c4ccc(Cl)cc4)cnn3c2ccn1CCc1c[nH]c2ccc(F)cc12 40397329 IYQBNKRVBXBCSY-UHFFFAOYSA-N 457.896 5.228 0 40 JKAB CCN(c1ccc(C(=O)N[C@H](C)c2ccc(OC)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 44848225 OZIYEBXGQWSQJR-GOSISDBHSA-N 484.643 5.123 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 44886063 HLGWHVJAWZWKIY-RUZDIDTESA-N 495.000 6.090 0 40 JKAB O=C(c1ccco1)N1CCC(N2C(=O)[C@@H](Oc3cccc(Cl)c3)[C@H]2c2ccc(Cl)s2)CC1 48235784 ALHDPPIGUOHOJX-RTWAWAEBSA-N 491.396 5.284 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C(F)(F)F)c2)c2ccccc23)cc1C 67341345 ZBYNNTGSEFVKQC-UHFFFAOYSA-N 497.502 5.490 0 40 JKAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)c3ccc(-c4ccccc4)cc3)c(=O)n1C2 67870577 HRVGNLMWPOFBME-WMZHIEFXSA-N 485.584 5.122 0 40 JKAB biogenic,in-vitro O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1 69740034 BZTLSEZNFRKZHE-UHFFFAOYSA-N 497.403 6.714 0 40 JKAB C[C@@]1(c2ccc(Br)cc2)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(F)cc3)=NN21 72332625 WDSNLJYTUUHHJY-GMAHTHKFSA-N 471.757 6.658 0 40 JKAB COc1ccc([C@@H]2CC(c3cccc(Br)c3)=N[C@@H](c3ccc(C(=O)O)cc3)N2)cc1 80324797 NALQCYGLPHQSLE-GMAHTHKFSA-N 465.347 5.378 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc(C(=O)O)cc1)CC(=O)O3 85877584 PXLRZTWYETUUBN-OPRQZIHKSA-N 492.524 5.013 0 40 JKAB O=C1[C@]2(c3ccccc3)C[C@H](c3ccccc3)[C@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1 100982011 BVMDBHAZWKSPEE-ICRIZVNTSA-N 488.630 8.244 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(O)=C2[C@H]1c1ccc(F)cc1 101483400 PNXHEHGDFVTLPT-XHCCPWGMSA-N 460.936 7.049 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccccc2Cl)C=C(c2ccccc2)N3)cc1 101517927 LPICGENYYNKSJE-JOCHJYFZSA-N 477.977 5.097 0 40 JKAB COc1cccc2c1O[C@@H](c1ccc(OC(=O)c3ccccc3)cc1)N1N=C(c3ccc(C)o3)C[C@H]21 102910932 WKUAZUKEJVIDSW-YWEHKCAJSA-N 480.520 6.058 0 40 JKAB COc1cc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)c(C(=O)N2CCC[C@@H]2c2ccccc2)cc1OC 104204868 AKHAHOKCCPASRM-IKQBDLNTSA-N 462.590 5.446 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)c1 106705355 XQAIXDACFJHYGH-JAIQZWGSSA-N 453.903 5.843 0 40 JKAB C[C@H](NC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F)c1ccccc1 169683121 ZRCDCKCSEOJNMB-AFAVFJNCSA-N 483.321 6.341 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4Cl)C3=O)o2)cc1 214125644 MTAVMBXHYAPTKX-FYJGNVAPSA-N 467.930 6.013 0 40 JKAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 216425502 NHPFOOWTKNVQIF-QFIPXVFZSA-N 493.412 5.899 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 222488841 HRPZNJMWQPUBCL-RUZDIDTESA-N 481.061 5.268 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 222556785 PZSIDAUVKKWKFW-NRFANRHFSA-N 467.462 5.559 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SC(C)C)s3)ccc2C)c1 222582117 NYRDJUXUYCYYTJ-UHFFFAOYSA-N 476.649 5.017 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC(C)C)o2)c(Br)c1 222939995 CPIOCDVPICTBNK-FCHUYYIVSA-N 470.436 6.041 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 223194126 YTRZMYBAZCAWRD-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1 223210682 DMPASMVYPCUYTK-JOCHJYFZSA-N 489.454 5.167 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1C(C)C 223297890 WJUGKGSUOOMNJC-HNNXBMFYSA-N 487.449 5.077 0 40 JKAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c1 223326370 VFYSFWQLKJPMCS-INIZCTEOSA-N 472.383 5.357 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c1 223655003 NECKAFGJKXKZBI-UHFFFAOYSA-N 456.995 5.196 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223817396 SWRPHAZZQPMLHK-JOCHJYFZSA-N 499.479 6.089 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 223827465 VQZOOXJLBYAYGC-LOSJGSFVSA-N 458.562 5.587 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(OC)cc1 223855677 GUKOPFITJJQVJT-QFIPXVFZSA-N 481.420 5.105 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 223867094 BDBJTNYWCPGRIO-UHFFFAOYSA-N 471.582 5.058 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 223897644 QQOZEGJSXXHSMJ-HSZRJFAPSA-N 493.475 6.219 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223925321 GJWACNQVWCUNSQ-SFHVURJKSA-N 477.432 5.465 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 223934153 XXDHUHDMPDFQRY-QHCPKHFHSA-N 495.516 6.340 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 223936291 CWNQKHHGSRVQQK-IBGZPJMESA-N 497.466 6.555 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)c(C)c1 223938212 MHVPZEPYLGHVIL-SFHVURJKSA-N 477.432 5.465 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)ccc2C)c1 223942991 ADIMPTIUTWUHRM-UHFFFAOYSA-N 480.630 5.211 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1Cc1ccccc1 224011119 UBEJIBVXCJVSKR-SXOMAYOGSA-N 482.609 5.454 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1C 224099907 MRJOUEJYLDNBQE-MUUNZHRXSA-N 486.656 5.465 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 224177713 VAULQMUZFSIOFJ-NRFANRHFSA-N 467.462 5.479 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 224182483 QLYYOWDHCVLTRD-XMMPIXPASA-N 479.020 5.274 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1C 224261196 CDOITVDQVVKBEL-UIOOFZCWSA-N 456.615 5.935 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)c1 224293704 JPODTQKHFUOUOG-UIOOFZCWSA-N 456.615 5.935 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 224341440 JIDANWRHPQJIBW-SFHVURJKSA-N 481.489 5.806 0 40 JKAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc3c(c2)oc2ccccc23)S1(=O)=O 224570170 UBFYNKFOSUFJLC-UHFFFAOYSA-N 494.572 6.154 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224780156 CUDQAFOUOKNZPF-UHFFFAOYSA-N 493.412 5.383 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 224780436 RQQAZMTWWGZUCN-HXUWFJFHSA-N 479.020 5.738 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 224802913 SMIUKXRWQWAQSC-JOCHJYFZSA-N 465.421 5.124 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224817098 IBCLULYYJCEYQE-NDEPHWFRSA-N 484.640 5.381 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 224880767 WGVNXJYBNQTZJZ-CQSZACIVSA-N 473.853 5.682 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)c2cc(C)ccc2C)cc1 224943958 YEFVGHDZGWELAS-UHFFFAOYSA-N 491.657 5.436 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1C 225053436 XLIQRPBAFZFCNU-IZLXSDGUSA-N 481.669 5.964 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 225173365 MPXKAUHXPJXQEH-PMACEKPBSA-N 461.071 5.522 0 40 JKAB CSc1ccc([C@H](CC(=O)O)NC(=S)Nc2c(C)cc(Br)cc2C)cc1 225223966 ANJGSBHZYRZUEX-INIZCTEOSA-N 453.427 5.290 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 225227165 ATDOCDIYXKMKJU-MUUNZHRXSA-N 470.613 5.154 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 225254910 YJXQVSJQKXLTOO-OAQYLSRUSA-N 451.007 5.046 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 225279810 VEANWHUZFMNPNK-LSDHHAIUSA-N 471.812 5.358 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 225312980 MRNGTENQRKGUKW-LSDHHAIUSA-N 471.812 5.358 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 225515055 QVTIDOXPKDXTAD-NFBKMPQASA-N 459.030 5.366 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 225544816 FSVDBDSWFLNEOH-SANMLTNESA-N 494.657 5.590 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 225586479 ZBXNWBRPZPUHJB-QRWLVFNGSA-N 485.839 5.748 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 225630793 RREJWXMSHWNHPD-KRWDZBQOSA-N 465.421 5.438 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)c1 225641050 FXWCHXHKNZZMDS-NHCUHLMSSA-N 457.024 5.106 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 225698233 NIQUYZFKMSUASX-JPYJTQIMSA-N 495.516 6.506 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2)S(C)(=O)=O)c1 225701729 SDMBIIJFQUIEOA-UHFFFAOYSA-N 498.648 5.789 0 40 JKAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc2ccccc12 225714559 XPSFHTFYNDOQHL-FTJBHMTQSA-N 469.614 5.058 0 40 JKAB COc1ccc(/C(=C/c2nn3c(-c4c(C)nc5ccccn45)nnc3s2)c2ccccc2)cc1 227143723 DSWUYRZIERZHCC-LTGZKZEYSA-N 464.554 5.406 0 40 JKAB Cc1ccc(Oc2cc(C)nc([C@@H]3CCCCN3C(=O)c3cncc(-c4cncnc4)c3)n2)cc1 257218260 DCKWQTJLVISIQQ-DEOSSOPVSA-N 466.545 5.105 0 40 JKAB COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)C3(C)CCN(Cc4ccccc4)CC3)n2)c1 257232434 GKUXGYJHRWNRIB-SANMLTNESA-N 470.617 5.118 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](Cc3ccc4[nH]ncc4c3)CC2)cc1OCc1ccccn1 257240837 HVJCUOFYOBUOOR-HXUWFJFHSA-N 470.573 5.031 0 40 JKAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)ccn1 257258792 KVOTTXFIDOPSMG-RUZDIDTESA-N 471.532 5.376 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408556173 IWAVGSRUFRYDMR-UHFFFAOYSA-N 475.372 6.030 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408625603 TUHBMSWKGMYLIV-HKBQPEDESA-N 492.644 6.023 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1 408643946 CVXAWZYRWSQSMB-UHFFFAOYSA-N 496.947 5.350 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3)cc2)c1 408647153 WLOSOPXETPWHRC-MRXNPFEDSA-N 455.341 6.086 0 40 JKAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408680589 NXKQWVBEXOLKFA-JOCHJYFZSA-N 458.967 5.245 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(C)cc3C)nc2-c2ccc(Br)cc2)cc1 408694626 LANKZWNHNMOJTG-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1 408703844 ZIEDLMWPKBOEMO-LJQANCHMSA-N 460.555 5.355 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1ccc(C(=O)Nc3ccc(Br)cc3)cc1)C2=O 408721691 LBPJFIFXYBEDIZ-FDDCHVKYSA-N 455.352 5.017 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc(Br)ccc3OC(=O)c3cccc(C)c3)C(=O)O2)cc1 408849479 ZBKWYOIZVDIGNU-KGENOOAVSA-N 492.325 5.330 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409063121 HHTUBGDWJZVKLT-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1 409094273 DDHILRNREQBEJV-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Br)cc3F)nnc2-c2ccncc2)c1 409098030 IDLLVVGKFLLPIJ-UHFFFAOYSA-N 498.381 5.270 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(Cl)c1OCc1ccccc1Cl 409106786 PCEHFQBLLXCOQU-IUXPMGMMSA-N 494.296 7.093 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(I)c1O 409115858 HVJTVRMYXWVCID-UHFFFAOYSA-N 461.299 5.800 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCc1cccc(Cl)c1 409121742 ZVHQOJMVIGKKSA-UHFFFAOYSA-N 459.973 7.722 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(C)cc2)C(C)C)n1CC 409134024 OJKUFJMIJLVPKC-QHCPKHFHSA-N 479.650 5.027 0 40 JKAB COc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4Cl)c(OC)c3)C(=O)O2)cc1 409196369 ZROPLIILYUYCAN-JAIQZWGSSA-N 498.318 5.574 0 40 JKAB CC(C)(C)c1ccc(OCCOc2ccc(-c3nc(O)c4c5c(sc4n3)CCCC5)cc2)cc1 409261059 APGLTUUVNKVOOA-UHFFFAOYSA-N 474.626 6.698 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c(Cl)c1Cl 409261140 AKLFFUACMABHEZ-UHFFFAOYSA-N 458.750 6.249 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C2=O)c1C 409365516 XRSPRBCTYFAWPM-OYKKKHCWSA-N 490.556 5.697 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 409376608 BSVAKNCZWXXJPB-NRFANRHFSA-N 475.397 6.340 0 40 JKAB CSc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 409387311 IHAKCADXLRMVFU-UHFFFAOYSA-N 495.453 5.545 0 40 JKAB O=C(CN1CCC[C@](O)(COc2cccc(Cl)c2)CC1)N1c2ccccc2Sc2ccccc21 585288139 XKKNYGDRZKIQCZ-HHHXNRCGSA-N 495.044 5.765 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@@]4(C)[C@@H]3CC[C@@]12C 1076430868 UVZUFUGNHDDLRQ-FRACYTPJSA-N 490.772 9.253 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3ccccc3OCCN(Cc3cccc(C(F)(F)F)c3)CCCC[C@H]12 2037980667 DGRACFDOYRFUSC-ILBGXUMGSA-N 490.566 5.390 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(Cl)cc2)n2nc(-c3ccccc3Cl)nc2N1 645589 GFJHFWVESGSHPM-NRFANRHFSA-N 477.355 5.575 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4)c(Cl)c3N2)cc1 674828 SPIVNILPLWYUBP-SJORKVTESA-N 464.875 5.135 0 40 JKAB CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 863400 UVFJGOZEFJWFDX-UHFFFAOYSA-N 477.007 5.690 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(I)cc3)nc2c1)c1ccc(F)cc1 865379 ULYVLIYTWSZVHV-UHFFFAOYSA-N 458.230 5.491 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)Nc3ccccc3)cc2c1 884322 XQGFMECKQQAIQJ-UHFFFAOYSA-N 473.598 5.335 0 40 JKAB Cc1ccccc1CSCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 1096279 JHOLTUMXQUZINI-UHFFFAOYSA-N 476.623 5.821 0 40 JKAB CCOC(=O)c1c(C(C)(C)C)oc2cc(Br)c(OCC(=O)c3ccc(OC)cc3)cc12 1293913 AQCZYFAZRAHRNO-UHFFFAOYSA-N 489.362 5.940 0 40 JKAB biogenic COc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2cccc(C)c2)cc1 1328471 NIDWIKLUBHMUBB-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB COc1cc2cc(CN(C(=O)Nc3ccc(Cl)cc3)C3CCCCC3)c(=O)[nH]c2cc1OC 1335676 VXRMUNCNNNZZCX-UHFFFAOYSA-N 469.969 5.566 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 1782030 YONCXMQRCSXHAC-UHFFFAOYSA-N 478.935 7.472 0 40 JKAB O=C(N[C@@H](Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1cccc2ccccc12 2054664 HJPQYMMQLCGFTH-GOSISDBHSA-N 472.597 6.141 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2s1 2120825 SQRIKULGFCSHFS-JLHYYAGUSA-N 494.041 6.641 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(-c2cccc(Cl)c2)o1 2145534 JZXNGDJWSZCLSJ-UHFFFAOYSA-N 460.169 6.687 0 40 JKAB CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3C[C@H](C)C[C@@H](C)C3)c2cc1OC 2211255 QKFBFCBMHAUXAE-IAGOWNOFSA-N 451.567 5.204 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)c2ccccc2Cl)c(-c2ccccc2)c1=O 2228978 AXRNPIREEYMODP-UHFFFAOYSA-N 450.325 5.767 0 40 JKAB COc1ccc(-c2nc3nc4ccccc4nc3n2-c2ccc(Br)cc2Cl)cc1 2229159 FLNKOYYOMPPLGO-UHFFFAOYSA-N 465.738 6.060 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N[C@@H](c2c[nH]c3ccccc23)[C@H]1c1c[nH]c2ccccc12 2255640 AAHDCZXPDNVUFO-XZWHSSHBSA-N 468.560 7.204 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1ccc(Cl)cc1Cl 2326973 AYDXXIXSPNGMIZ-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2c(C)cc(C)cc2C)n1-c1ccc(Cl)cc1 2345922 IWSWSVVPDMHLER-UHFFFAOYSA-N 493.032 6.252 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3F)nnc2-c2ccncc2)cc1 2389076 IHEZONZYMHLSBB-UHFFFAOYSA-N 498.381 5.270 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1 2444249 FCDLIVHDYFNUJG-UHFFFAOYSA-N 468.966 5.369 0 40 JKAB Cc1cc(C(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c(C)n1Cc1ccc2c(c1)OCO2 2635148 CIIJSFXZEUKKJT-VQHVLOKHSA-N 485.458 5.340 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3ccccc3C)nc3c(oc4ccccc43)c2=O)cc1 2713460 MOTOLXISMNWZCQ-UHFFFAOYSA-N 485.565 5.239 0 40 JKAB Clc1ccccc1N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1 2714126 XDDIUCGIJRVVDD-UHFFFAOYSA-N 465.988 6.068 0 40 JKAB aggregator CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)sc2c1CC[C@H](C)C2 3096999 NJUSTPDSAKKKEH-WQMJKPAKSA-N 470.660 5.699 0 40 JKAB COc1cnc(SCc2c(Cl)cccc2Cl)nc1Oc1ccc(Cl)c(Cl)c1 3133210 AAORJFTXKKBUKD-UHFFFAOYSA-N 462.185 7.183 0 40 JKAB Cc1cccc(Nc2nnc(S[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)s2)c1C 3281991 DGYSDCAUSZUQSY-LBPRGKRZSA-N 486.972 6.690 0 40 JKAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1csc(-c2ccccc2)n1 3286450 QEQHEAJIADMILK-LJQANCHMSA-N 461.008 5.058 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2-c2ccccc2C)cc1 3288733 UEXNOSFNHWOQMO-UHFFFAOYSA-N 490.632 6.949 0 40 JKAB Fc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2Cc2ccc3c(c2)OCO3)cc1 3668246 XFZOMOPBRUPNQU-FAJYDZGRSA-N 472.463 6.384 0 40 JKAB CCOc1ccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(Br)cc3)n2)cc1 3765390 ZPVTWEULXWXOAD-UHFFFAOYSA-N 494.336 6.843 0 40 JKAB CC(C)CCN(CCCCCCCCCCN(CCC(C)C)CCC(C)C)CCC(C)C 4428811 ZAPBIBBSBUTWIM-UHFFFAOYSA-N 452.856 8.896 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5[C@H](C)[C@@H](C)CC[C@@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2C1(C)C 5161245 UDXDFWBZZQHDRO-LZTSDCKTSA-N 468.766 8.596 0 40 JKAB in-man Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2C)cc1 6280154 FZFJCKSTJAXRNF-UHFFFAOYSA-N 463.006 5.859 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCCC4(CCCCC4)C3)cc2c1 6300691 HZHUFPMREIOKEI-SANMLTNESA-N 488.680 5.772 0 40 JKAB CCN(CC)CCCN(C(=O)c1ccc(Br)cc1)c1nc(-c2ccc(C)cc2)cs1 6511272 GKVLPSCMTIXMGC-UHFFFAOYSA-N 486.479 6.260 0 40 JKAB Clc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2cccc(Br)c2)cc1 8386291 MDJCJBLARSOYHY-OAQYLSRUSA-N 490.626 7.221 0 40 JKAB CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccs4)CCC[C@H]3[C@H]2c2cccs2)n1 8455424 LAYGSBQLNPJVMR-AICYPDIBSA-N 457.024 6.116 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@]5(C[C@]4(C)[C@@H]3CC[C@@]21C)Nc1ccccc1S5 8615746 MNGCIVGVBXHUSG-GXFUNZANSA-N 479.818 9.632 0 40 JKAB COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Oc4ccc(C)cc4)c(Cl)c3)cc2C1=O 8722001 MKTFHHTUXMEVHY-UHFFFAOYSA-N 478.932 5.326 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3cccc(Cl)c3n2)cc1 8722087 HEHGVTRUWHDEMU-UHFFFAOYSA-N 466.320 6.257 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 8744461 MJIMMXRDPQQIMF-IDCDSMMUSA-N 482.605 5.337 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)CSc2nnc(N3CCOCC3)n2C2CC2)c2ccccc21 8747496 YRFGSFUBSMBRNL-UHFFFAOYSA-N 487.629 5.066 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810562 NZSOSSMNKNQVGB-UHFFFAOYSA-N 483.348 5.503 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)N2CCc3ccccc32)n1CCc1ccccc1 8893550 XNMAVXSJBKQDQH-HXUWFJFHSA-N 484.625 5.266 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc2oc(-c3cccnc3)nc2c1 8899943 GXYVXNRQLMGFSQ-UXBLZVDNSA-N 476.319 7.109 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1 8927611 ZLVGSVVHGQEJHR-HXUWFJFHSA-N 461.509 6.222 0 40 JKAB CCOc1cccc2cc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCCC4)oc12 8960787 HRFQOWHBWVVKSP-UHFFFAOYSA-N 474.607 7.301 0 40 JKAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2ccccc2C)cc1 8994893 FNDIVLKYGYXRIE-HHHXNRCGSA-N 486.616 5.106 0 40 JKAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)s1 9222645 PHMSWZGKSMNCMO-UHFFFAOYSA-N 487.622 5.004 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)Nc1ccccc1Cl 9283013 JZXPEHVDFYYKLW-UHFFFAOYSA-N 450.347 5.747 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4ccc(Cl)cc4)nc13)O2 9293739 JROIZDGKZFLMEE-QFIPXVFZSA-N 491.942 5.620 0 40 JKAB CCc1cc(=O)oc2cc(OC(=O)C3CCC(CNC(=O)OCc4ccccc4)CC3)c(Cl)cc12 9303237 YMKZKVVTQYYXME-UHFFFAOYSA-N 497.975 5.647 0 40 JKAB COc1ccc(C(=O)CSc2nnc(COc3c(C)cccc3C)n2C(C)C)cc1OC 9303871 OMLWRIRVRWEYQI-UHFFFAOYSA-N 455.580 5.047 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(Cl)cc1 9308913 XOKRUESQNXTOGZ-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)Nc1ccc(Br)cc1 9319591 DHLLUFZNPFNQLO-UHFFFAOYSA-N 468.738 5.118 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)Nc2ccccc2Cl)CCCC3)cc1 9345444 LFAHNLNGLQWGKM-UHFFFAOYSA-N 494.038 7.934 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@H]1c1ccc(C)cc1 9462552 DXNTYQLBOGIISQ-ZEQRLZLVSA-N 456.546 6.007 0 40 JKAB C[C@@H]1CC2=C(N=C3SC=C(c4ccc(F)cc4)N3[C@@H]2c2ccccc2)/C(=C\c2ccccc2)C1 9479531 GTORHARCWNGCHA-HVPZJPGWSA-N 464.609 8.051 0 40 JKAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9497180 UJQDGYVJFLWAGD-JOCHJYFZSA-N 477.630 5.001 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)nnc1-c1cccs1 9510335 RGBZTVQVPCNNAU-SFHVURJKSA-N 498.033 5.743 0 40 JKAB COc1ccc(NC(=O)c2sccc2-c2ccc(C)cc2)cc1S(=O)(=O)N1CCCCC1 9514780 HMUBHEISLCIEER-UHFFFAOYSA-N 470.616 5.159 0 40 JKAB O=C(Nc1ccc(F)c(F)c1)c1oc2ccccc2c1NC(=O)c1cc2ccccc2oc1=O 9518400 OFMWSWJQJNMDNP-UHFFFAOYSA-N 460.392 5.322 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2c(C(=O)Nc3ccc4c(c3)OCO4)oc3ccccc23)cc1 9518463 IXZPVHZCIXJFTR-UHFFFAOYSA-N 458.470 5.453 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nnc(-c3ccccc3F)n2C2CC2)cs1 9644259 KFJUPRZGAXOSKW-UHFFFAOYSA-N 493.633 6.469 0 40 JKAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1)c1ccccc1F 9694900 NYEHRHJVVXEADG-UHFFFAOYSA-N 496.391 5.198 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 9782756 YZPCOLFNICMSOU-LJQANCHMSA-N 484.668 5.220 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCCO4)n2C2CCCCC2)cc1 9813192 MKLOMDGXZJDMGP-UHFFFAOYSA-N 494.617 5.351 0 40 JKAB O=C1N/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1Cc1ccc(F)cc1 9846652 HOSXLSYSAZIYMR-XKZIYDEJSA-N 481.321 5.260 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3c(F)cccc3Cl)cc2)n2ncnc2N1 9906881 YGZQFCNRWWRJAX-DEOSSOPVSA-N 489.938 5.577 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CC(=O)NCCc1ccc(Cl)cc1 9933336 HTFOZEUGPFSELT-AREMUKBSSA-N 457.961 5.034 0 40 JKAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)cc1C 9974598 YNJFWWLIYNIGOE-HXUWFJFHSA-N 496.654 5.194 0 40 JKAB Cc1ccc(F)cc1NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9987224 BXOGKQGRSUGLGZ-UHFFFAOYSA-N 452.595 5.564 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc2c(c1)OCO2 10039773 BLADJIHZSHXODN-UHFFFAOYSA-N 451.891 5.004 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc(Br)cc1 10059523 CESVCYIPZLXTEG-MHZLTWQESA-N 486.365 5.610 0 40 JKAB CCn1c(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)nnc1-c1ccccc1OC 10242481 TVCMMTHOOZVBGO-UHFFFAOYSA-N 482.625 5.566 0 40 JKAB Cc1cc(-c2csc(NC(=O)c3ccc4c(c3)NC(=O)CS4)n2)c(C)n1Cc1ccco1 10256912 XGGPZXDGGNVHAT-UHFFFAOYSA-N 464.572 5.166 0 40 JKAB COc1ccc(Cl)cc1-n1c(SCC(=O)Nc2cc(C)no2)nnc1-c1cccc(Cl)c1 10810542 NONVHYZSYJWORS-UHFFFAOYSA-N 490.372 5.277 0 40 JKAB CCc1ccc(N2C(=O)[C@@H](C)S[C@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1 12413299 WMTOOOOFHDTUAP-WGDIFIGCSA-N 463.002 5.771 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1cccc(C)c1 12489107 INOJOCGXJGURIW-VWLOTQADSA-N 491.657 5.174 0 40 JKAB O=C(OCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)c1ccc(Cl)cc1 12622442 HAZIQYAANMBPPF-UHFFFAOYSA-N 476.960 5.327 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@@H](C)C3 12639654 SUKKQOAVIWCWOQ-CQSZACIVSA-N 453.633 5.823 0 40 JKAB CCOc1ccc(NC(=S)N2[C@H]3CC[C@@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)cc1 12644213 IPMNMIIPBXKKNP-QTBGHAFLSA-N 482.694 5.046 0 40 JKAB COc1ccc(C(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC 12702065 KBGQUZULHTVWOI-SANMLTNESA-N 476.573 5.048 0 40 JKAB CCOC(=O)CC(=O)C[C@@H](O)/C=C/c1c(C(C)C)nc(-c2ccccc2)n1-c1ccc(F)cc1 12957891 DAKSKMZHQSLQEF-FRFYRWIFSA-N 464.537 5.088 0 40 JKAB CCOc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccc(OC)c2OC)c1 13026036 ZYUUJWUQPHRQPL-VWLOTQADSA-N 492.572 5.142 0 40 JKAB C[C@H](NC(=O)CSc1nc(-c2cccs2)nc2ccccc12)c1ccc2c(c1)OCCO2 13028720 KGVKTEICJQXFFG-HNNXBMFYSA-N 463.584 5.099 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 13112964 WHUVDINOJZDEFO-UHFFFAOYSA-N 487.585 6.075 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499458 WZSYYAUHYGIOOG-DEOSSOPVSA-N 464.658 5.563 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)cc1C 13502685 JZANQRLPXOLSKZ-UHFFFAOYSA-N 469.610 6.213 0 40 JKAB COc1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21 13768655 CYUVJUMRWHEBGI-NFBKMPQASA-N 469.766 6.353 0 40 JKAB Clc1ccc([C@@H](NCc2ccco2)c2nnnn2C(c2ccccc2)c2ccccc2)c(Cl)c1 13895286 TWDQNNKUWAXZEU-XMMPIXPASA-N 490.394 6.090 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)c3ccccc3n2)c1 13963758 UORSQHIPDRQYNE-UHFFFAOYSA-N 471.582 5.592 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)c1 14122144 MOKMAZUCDMGJPX-UHFFFAOYSA-N 471.797 5.394 0 40 JKAB Cc1cc(Br)ccc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1 14269512 UBNHKLYXVDDPEV-UHFFFAOYSA-N 455.377 5.463 0 40 JKAB Cc1cc(C)cc(N(C(=O)CCn2cnc3ccccc3c2=O)c2nc3ccccc3s2)c1 14682735 FCTMDQOIZFQHBK-UHFFFAOYSA-N 454.555 5.378 0 40 JKAB Cc1ccc(NC(=O)CCCCCCCCCCN2C(=O)c3ccccc3C2=O)cc1Cl 15081073 RBTIIKFPTFMLLD-UHFFFAOYSA-N 454.998 6.394 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C(c3ccccc3)c3ccccc3)ccc2C)cc1 15910321 BKWMSJXVIZZSHB-UHFFFAOYSA-N 486.593 5.575 0 40 JKAB O=C(NCCCCCCCCCCCCNC(=O)c1c(F)cccc1F)c1c(F)cccc1F 16384101 GCZGGRJSMSFFNU-UHFFFAOYSA-N 480.546 6.304 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1cccc(OCc2ccccc2)c1 16480690 LQPWTTMXPWSZQZ-UHFFFAOYSA-N 453.976 5.656 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)ccc3o2)cc1 16691981 GUCMIWWYFBTEOA-UHFFFAOYSA-N 486.380 6.327 0 40 JKAB O=C(Cn1c(SC(F)F)nc2ccccc21)N1CCC[C@H](c2nc3ccccc3s2)C1 16695610 HXHBMYXJOACIPK-AWEZNQCLSA-N 458.559 5.367 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(-c2ccccc2)cc1 16789265 PCJSHTJEWZMIEX-UHFFFAOYSA-N 463.990 6.172 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c(C)c1 16806011 FOYRNNHXYDGQCX-UHFFFAOYSA-N 489.666 5.982 0 40 JKAB CC[C@@H](C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1cccc(Cl)c1)c1ccccc1 17269189 MUIHXZUHZGJVII-HXUWFJFHSA-N 471.952 5.095 0 40 JKAB Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccc(F)cc3)c2cc(=O)n1CCc1c[nH]c2ccccc12 18089295 GQGQOPNIMHBAOH-UHFFFAOYSA-N 492.554 5.174 0 40 JKAB COc1ccc(-c2nc(C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4s3)cs2)cc1OC 18947294 SOCQTHHXZMLIAF-INIZCTEOSA-N 481.599 5.263 0 40 JKAB COc1cc(C(=O)N2C(=S)C(c3ccc(Cl)cc3Cl)=NC23CCCC3)cc(OC)c1OC 20152331 IUELXBAESCCWCB-UHFFFAOYSA-N 493.412 5.562 0 40 JKAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 20481435 RZOSJOPWOJFBAM-AREMUKBSSA-N 474.582 5.745 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 20571122 KLECGQSULPVVPQ-UHFFFAOYSA-N 490.968 5.624 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 21305673 OUIAEYFRXKPWNM-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB O=C(N[C@H]1CCCc2ccccc21)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 22526351 QUKGUAFQZOEMNQ-NDEPHWFRSA-N 496.632 5.890 0 40 JKAB CCNC(=O)N(c1ccc(C)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(OC)cc2)c2ccc(C)cc21 22707762 UQLQMWSVLUHVOD-KDYSTLNUSA-N 471.601 6.028 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@@H]1CCCO1)c1nc2ccc(F)cc2s1 22889791 KKNGDBPIQOQRRD-HNNXBMFYSA-N 471.941 5.878 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc2oc(S[C@@H](C)C(=O)Nc3ccccc3C)nc2c1 23542284 VRSWWBVOPRPAKM-INIZCTEOSA-N 497.598 5.065 0 40 JKAB C=C1c2ccccc2C(=O)N1CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 24829847 UQYSZTQDBCJLEB-UHFFFAOYSA-N 465.431 5.023 0 40 JKAB COc1cc(-c2nnc(COC(=O)C3(c4ccc(C(C)(C)C)cc4)CCCC3)o2)cc(OC)c1OC 25058699 LRWBRKKRHMHVAB-UHFFFAOYSA-N 494.588 5.615 0 40 JKAB CCCCC1=N[C@@H]2Sc3c(SCc4ccc5ccccc5c4)ncnc3[C@@H]2C2=C1CCC2 26464433 UFKYEFXUJBDSQO-JYFHCDHNSA-N 457.668 7.563 0 40 JKAB CCOc1cc2c(cc1NC(=O)[C@H]1CCCN(C(=O)c3cccc4ccccc34)C1)O[C@@H](C)C2 29129593 SHYVFEKCDHDABN-ICSRJNTNSA-N 458.558 5.053 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(F)cc3)no2)n1Cc1ccc(F)cc1 29808543 UJTDIKZJHWYQCZ-UHFFFAOYSA-N 462.481 5.065 0 40 JKAB COc1cccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)Nc3ccccn3)C[C@H]2C(C)C)c1 30882105 RUGOQFISRAEENK-JTAQYXEDSA-N 450.583 5.095 0 40 JKAB biogenic,in-vitro CCCOc1cccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 32116692 QKPXPRBUZLWNBT-UHFFFAOYSA-N 467.319 6.004 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)sc2c1 32118902 CACTXLSNUIJEOX-UHFFFAOYSA-N 475.639 6.345 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325829 BVQVHGXBPDOELA-JOCHJYFZSA-N 465.619 5.076 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H](C(C)(C)C(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CC[C@]12C 33706472 IEDYCIDJMALOQO-HDFNIVDJSA-N 476.742 7.899 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(Cl)c2)cc(Br)c1OCc1ccc(C)cc1 35154940 CNBWAPQISYONDO-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 35352126 VRDWQFIIGTZBOE-MOUTVQLLSA-N 458.355 5.692 0 40 JKAB O=C(c1cccc(Br)c1)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 38204894 WQJJXJVLMANAEC-FHFXGYIMSA-N 451.320 6.072 0 40 JKAB CC(C)C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl)c1ccccc1 44886270 RYYIYNVJMQHYFX-HSZRJFAPSA-N 463.043 5.278 0 40 JKAB Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5c(C)cc(C)cc5C)n4ccn3n2)cc1 45971317 YYVVBWIZGNBHJM-UHFFFAOYSA-N 456.575 5.008 0 40 JKAB CC(=O)Nc1cccc(CN2C(=O)[C@H](Oc3ccccc3F)[C@H]2c2cccc(Br)c2)c1 48288559 VSOCXDFSNFPLNY-DHIUTWEWSA-N 483.337 5.078 0 40 JKAB CN(C[C@@H]1CCCN(C(=O)c2cn(Cc3ccccc3)c3ccccc23)C1)C(=O)OC(C)(C)C 48343274 TYAHOZYEJJILMK-QFIPXVFZSA-N 461.606 5.409 0 40 JKAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3n2)cc1 57315899 OTFADPJNXAOHBQ-JQIJEIRASA-N 464.525 6.040 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)cc3)nc2c1 59294417 MIKWUBQLTZSEJB-HXUWFJFHSA-N 484.640 8.102 0 40 JKAB CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@H]3CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 59415277 UNILYICFDBVZCR-AAYSFUBESA-N 463.449 5.574 0 40 JKAB biogenic Cc1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1C 59557280 PJPCOISZZOHLMW-UHFFFAOYSA-N 464.009 5.297 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cnc2scc(-c3ccccc3Cl)n2c1=O 64788005 IQJKCGILSSQTGY-UHFFFAOYSA-N 473.941 6.121 0 40 JKAB CC(C)(C)C1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 71980489 MZWNAYCTOONIEN-WGAFOPHPSA-N 481.433 5.582 0 40 JKAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2)cc1)c1cccn(Cc2ccccc2)c1=O 89841070 NVWRJQZXGJAYRS-UHFFFAOYSA-N 477.608 5.089 0 40 JKAB Cc1ccccc1-c1nc(S(=O)(=O)Cc2ccc(Cl)cc2)n(Cc2ccc(Cl)cc2)n1 95116152 VCBVNJMIQYFXCR-UHFFFAOYSA-N 472.397 5.583 0 40 JKAB COc1ccc([C@@H]2CCCN2C(=O)C[C@H](Cn2cnnn2)c2ccc(Cl)cc2)c2ccccc12 95474151 WDKCYTAPTNANOZ-DVECYGJZSA-N 475.980 5.026 0 40 JKAB CCOc1ccc(-n2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c3ccccc3c2=O)cc1 96324295 GKBOJGAGKVCHEQ-UHFFFAOYSA-N 477.442 6.125 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(C(C)(C)C)cc4)C3=C(O)C2)cc1 101398370 FDSOEHHKNOWKSR-GTYOFVGBSA-N 494.635 7.563 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(O)=C2[C@@H]1c1cccnc1 101406697 UCTPCJLQWHNNDW-DLLPINGYSA-N 479.624 7.520 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 101857373 SOVHYSAZYYNOLY-AAYRVOQFSA-N 475.342 6.253 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)cc1 101945638 VJGDROGPTBOECG-SILNSSARSA-N 496.588 6.171 0 40 JKAB COc1ccc([C@H]2CC3=Nc4c(c(C)nn4-c4ccccc4)[C@H](c4cccnc4)C3=C(O)C2)cc1OC 102719954 NJVVORLAMGULEZ-KMRXNPHXSA-N 492.579 6.201 0 40 JKAB CN1/C(=C/C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)C(C)(C)c2ccccc21 103441519 JJYROEJVMNTMTJ-KOEQRZSOSA-N 465.647 7.649 0 40 JKAB O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2C=Cc3c(ccc4ccccc34)N21 103522432 GYQNRUGZXLYVIO-BIYDSLDMSA-N 470.528 5.113 0 40 JKAB CCOc1cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc(Br)c1OCC 107625858 GEIGJIYBKGLUGI-UHFFFAOYSA-N 483.358 5.953 0 40 JKAB CCOc1cc(C(=S)N2CCCCC2)cc(Br)c1OCc1ccc(F)cc1 109025939 HJQVDQFYTDQHOJ-UHFFFAOYSA-N 452.389 5.727 0 40 JKAB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)C(C)C)C2=O)cc1OC 110708162 WWVGIWSEJLQEDU-MEPUESOJSA-N 479.664 5.745 0 40 JKAB COc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=S)Nc4ccccc4)c3)C2=O)cc1Cl 113564676 MLQWRSAZQVBBAE-OAQYLSRUSA-N 498.029 5.582 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118913593 PUUPGXQPWDWTPH-GDQQGAEBSA-N 456.755 8.596 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 138598917 JAXDEAFAEFKDKG-UHFFFAOYSA-N 458.901 5.553 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 222486115 XPSQKQFPEFBXNC-RLWLMLJZSA-N 452.639 5.473 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccccc3Sc3ccc(Cl)cc3)N21 222690057 WIIIESKIPIYIID-JJEOQYAHSA-N 452.048 6.866 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 222743488 PWLSTXZFEAGEPT-OAQYLSRUSA-N 485.452 5.698 0 40 JKAB O=C(NCc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 222861197 UXSZZZJNRVKBPV-UHFFFAOYSA-N 491.440 5.005 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c2ccccc2C)cc1 222914215 QPKSZMAGBJJNBK-QFIPXVFZSA-N 476.642 5.255 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 223133685 SQMUBJONQAPYSH-HHHXNRCGSA-N 490.669 5.013 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 223316199 PZEWYGBPEDPDQB-JOCHJYFZSA-N 461.071 5.604 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223364320 LZPRVIIRHNCBFV-QGZVFWFLSA-N 499.866 5.976 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223962914 SOBHXRKCGRHARC-SXOMAYOGSA-N 496.640 5.079 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 224189812 YXUCTHILAQQQKO-DEOSSOPVSA-N 456.627 5.234 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 224199415 WWOSIANDQXHBPG-VWLOTQADSA-N 499.438 5.539 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 224229358 RJGCESNILCAUIK-AREMUKBSSA-N 458.602 5.393 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(Cc2cccc(Cl)c2)CC1 224302486 RFTRXIJLJYVLMX-UHFFFAOYSA-N 459.040 5.335 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 224347419 MMQQTMPTBRYHLA-INIZCTEOSA-N 485.452 5.555 0 40 JKAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(Cc2ccncc2)cc1 224561570 TWOVRQZBSSPXCJ-UHFFFAOYSA-N 483.593 5.049 0 40 JKAB Cc1cccc(CN(C(=O)CCSCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 224724515 WIQMNDGUSCZRIL-JOCHJYFZSA-N 452.664 5.485 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCC3)c2C)c(OC)c1 224803290 PZOVAKHUMQLZDJ-UIOOFZCWSA-N 476.646 5.809 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224844762 JUSJQTQMONHZQZ-MUUNZHRXSA-N 488.697 5.701 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c1 224878053 SVTYFIYKRFUPJY-ZEQRLZLVSA-N 476.989 5.417 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224953210 UKTHWESQZHYPCE-UHFFFAOYSA-N 477.314 5.795 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225003630 ISMHECZSJCCSOD-SFHVURJKSA-N 461.433 5.445 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Cl)c2)N1CCCNc1ccccc1 225038690 IDMACFATDTXAQH-FTJBHMTQSA-N 488.060 6.000 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225161130 UUJSRUMCZYWBQH-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 225208191 ZAOSWHJYXGLFPB-RUZDIDTESA-N 454.586 5.078 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 225210929 ZJRKTRZIERDLEM-SANMLTNESA-N 468.613 5.584 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 225262887 KDDUWXMEEMYJIZ-MUUNZHRXSA-N 488.697 5.785 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225286190 WZAQCKZQWSKXGI-HKBQPEDESA-N 496.695 6.243 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1NC(C)=O 225332271 QAGRVVPPGNWMJQ-IZZNHLLZSA-N 483.597 5.016 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 225432691 XXTFWRQNSCORJI-MUUNZHRXSA-N 491.075 6.056 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2O1 225542278 AMWJBBZZEFQMRT-HXUWFJFHSA-N 470.616 5.361 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)s2)c1 225623644 JHJKAWHEZACFMJ-DHIUTWEWSA-N 450.633 5.070 0 40 JKAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1cc(Cl)ccc1Oc1ccccc1 225807149 XXUMSLFQBOVCTA-UHFFFAOYSA-N 454.313 6.407 0 40 JKAB CC(C)CN1C(=O)C2(CCN(C(=O)c3ccc4ccccc4n3)CC2)C[C@@H]1Cc1cccc(F)c1 257226978 FNBMTAYRBCYUPQ-DEOSSOPVSA-N 473.592 5.096 0 40 JKAB O=C(CC1CCN(C(=O)c2ccccc2Nc2ccccc2)CC1)Nc1ccc2nccnc2c1 257233934 GRKOEZVVUJDOBG-UHFFFAOYSA-N 465.557 5.254 0 40 JKAB Cc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3cccc(Oc4ncccn4)c3)C2)n1 257336313 YNWXUUOPQWZUDM-OAQYLSRUSA-N 467.529 5.179 0 40 JKAB O=S(=O)(O)CCCN1/C(=C/C=C2/C(c3ccccc3)=Nc3ccccc32)Sc2ccccc21 334157178 HACRXICLTXKWHB-FCCHBDCFSA-N 474.607 5.936 0 40 JKAB CCc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)cc1 408579505 OCOKHUQQVNNKFH-UHFFFAOYSA-N 463.386 5.390 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(SC)c1 408596727 TWODKUOAMHPMOS-UHFFFAOYSA-N 464.616 5.483 0 40 JKAB CC(C)Oc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 408625447 VDKRWTARHOSPOE-UHFFFAOYSA-N 493.412 5.615 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4C)C3)cc2)c1 408642063 NNMYMBJUNMZSQH-HXUWFJFHSA-N 477.004 6.864 0 40 JKAB CC[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3ccc(C)cc3)cc2)C1)C(=O)c1ccccc1 408664168 YWMJBCXJLJPVIJ-PXDATVDWSA-N 457.526 5.345 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 408678696 USJMOOSRBCKDAG-UHFFFAOYSA-N 461.707 6.527 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2cccc(C)c2C)cc1 408693586 ALVUAYRRMZZAQY-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)cc3)n2)cc1 408697201 FZKFSFWTFTVKMP-UHFFFAOYSA-N 461.363 5.820 0 40 JKAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(CSc2ccccc2)cc1 408703334 FEALUWUWQDMMAB-UHFFFAOYSA-N 488.634 6.060 0 40 JKAB COc1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703996 IBAVNQWIDWDLIY-VWLOTQADSA-N 466.990 5.053 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)O)cc3s2)c1 408751143 WYYMNGAUEMUUNK-QZTJIDSGSA-N 486.615 5.435 0 40 JKAB CC(C)(C)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 408757535 ZIVXACUHHNABPN-RBRLEXCSSA-N 476.645 5.616 0 40 JKAB O=C1N[C](Nc2ccccc2F)S/C1=C\c1ccccc1OCc1ccc(Br)cc1 408817410 VWCKEPDIEKVGKO-UHFFFAOYSA-N 484.370 5.930 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3Cl)c(Cl)c2)C(=O)N1CCc1ccccc1 409005561 FTSTWQJTWRUWQZ-HAHDFKILSA-N 484.404 6.851 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2cccc(F)c2)c(Br)c1 409037138 XQIPFWUROBYJTI-STZFKDTASA-N 497.389 5.772 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(Br)c1OCc1ccccc1 409111520 DCEBINGMWOLSHD-STZFKDTASA-N 478.386 6.334 0 40 JKAB Cc1cccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)c1 409120676 VJDDWGQMNCCSGB-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCc1cccc2ccccc12 409121366 UXMKHONXYBDBOL-UHFFFAOYSA-N 492.413 7.201 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409143281 MOMCSYGBPWRDLP-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB CCN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)C1=O 409145035 QVMCDGASCKPVGO-OCKHKDLRSA-N 459.340 5.647 0 40 JKAB CCOc1ccc2ccc(OCC)c(C[C@H]3SC(=O)N(c4cccc(Cl)c4)C3=O)c2c1 409145698 PDUBCVONTSAWER-JOCHJYFZSA-N 455.963 6.102 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C1=O 409210684 JZYOZLSHHJPPTE-JLPGSUDCSA-N 475.566 5.798 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CCc3ccccc3)C2=O)cc1OCc1c(F)cccc1Cl 409211016 KDOFRJURILMQMD-BUVRLJJBSA-N 497.975 6.346 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1Cc1ccccc1 409221035 JRCMERNXVDLMPV-HYARGMPZSA-N 463.331 5.121 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C1=O)c1ccccc1 409224799 MUFPGRMZHAZAFJ-OEAKJJBVSA-N 463.942 5.838 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3c(OC(C)C)ccc4ccccc34)C2=O)c1 409341738 FIJLCHZKJGXONS-ZVHZXABRSA-N 474.582 5.919 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cc2cc(Br)ccc2o1 409359181 NNNWVTFCCNRYTC-UHFFFAOYSA-N 495.761 5.514 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)cc2)cc1 409410874 RRNPFJCZWYWOMZ-UHFFFAOYSA-N 458.627 6.602 0 40 JKAB CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(Cc3ccccc3Cl)C[C@H]21 514289962 PUVIRNGKLOJKOD-VWNXMTODSA-N 454.904 5.003 0 40 JKAB biogenic,in-vitro CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc4ccccc4n3)CC2)C1=O 643580414 XFFLKUCJRQJWAL-UHFFFAOYSA-N 485.628 5.111 0 40 JKAB Cc1ncsc1C(=O)N1CCC2(CCCCc3ccccc3OC[C@H](CC(C)C)NC2=O)CC1 643580560 ZQFRKXGWONYCAM-QFIPXVFZSA-N 483.678 5.010 0 40 JKAB CC(C)c1ncc(C(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)cn1 643588840 MSYAUAPGXOPRCJ-UHFFFAOYSA-N 470.661 6.603 0 40 JKAB O=C1C[C@@H]2CCN(C(=O)Nc3cccc(Cl)c3)C[C@@H]2CCOc2ccc(C(F)(F)F)cc2N1 1534646902 VKJFDQHITPKGNR-GJZGRUSLSA-N 481.902 5.640 0 40 JKAB O=C(c1ccc(OCc2cccc(Cl)c2)c(Cl)c1)N1CCN(c2cccc(F)c2)C(=O)C1 1615054855 BIZDCNCGZHTZDQ-UHFFFAOYSA-N 473.331 5.201 0 40 JKAB COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)c4cc(-c5ccccc5)[nH]n4)CC3)C[C@@H]1C(C)(C)O2 2037844097 ODRIWADXDZQYHK-BKMJKUGQSA-N 487.600 5.257 0 40 JKAB Cc1cccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 891057 ODYXUSLXGWGOPK-UHFFFAOYSA-N 471.582 5.007 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccccc1C(F)(F)F 901347 AGFXVFZNGLDISS-UHFFFAOYSA-N 463.428 5.974 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1Br 907396 HCDMEXKOPHYLNO-UHFFFAOYSA-N 451.777 5.112 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1 923909 WOUQHWJKYRQADM-UHFFFAOYSA-N 470.953 5.020 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1 925412 WFCAJAQVQUYDBJ-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1 959997 HXQMPUJZCMNKEE-UHFFFAOYSA-N 480.351 5.066 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327702 KOBACTHASJBCAF-UHFFFAOYSA-N 490.003 6.165 0 40 JKAB Cc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1 1333092 TWJGDMKKLJBHKD-HSZRJFAPSA-N 460.534 5.008 0 40 JKAB COc1ccc(C(c2ccc(OC)cc2)C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 1627197 HHQUIFSDUCERBJ-UHFFFAOYSA-N 454.566 6.685 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(C(F)(F)F)cc1 1803443 QFJLLHASWITLMV-UHFFFAOYSA-N 481.586 7.519 0 40 JKAB CCN(CC)C(=S)SCC(=O)N1c2ccccc2[C@@](C)(c2ccc(Cl)cc2)CC1(C)C 1805129 RMFSHOXHGODKAK-RUZDIDTESA-N 475.123 6.521 0 40 JKAB COc1ccc(-n2c(-c3ccc(-c4ccccc4)cc3)nnc2-c2cccc3ccccc23)cc1 2066687 YRTUFAUABHSRFO-UHFFFAOYSA-N 453.545 7.430 0 40 JKAB C[C@H](c1ccccc1)n1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 2198546 NGIQONIWBGFGLB-OAHLLOKOSA-N 462.962 5.262 0 40 JKAB Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC[C@H]4CCCO4)c3)c3ccccc23)cc1 2313983 OXKGGDUVFIWGNS-JOCHJYFZSA-N 488.613 5.115 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2cccc(Cl)c2)CCCC3)cc1 2332207 RISICDLABVDSHK-UHFFFAOYSA-N 480.011 7.625 0 40 JKAB CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3c(C)ccc4ccccc34)cc2oc1=O 2403366 JJOOGHDTHRFQOK-UHFFFAOYSA-N 464.945 6.291 0 40 JKAB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(Cl)cc1Cl 2421993 FKXYXOVHBLAOQZ-UHFFFAOYSA-N 496.729 5.369 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nc2cc(Cl)ccc2c1=O 2618455 JJYUCGZIRYTLMS-KRWDZBQOSA-N 476.001 5.417 0 40 JKAB Cc1cc(Br)c(NC(=O)COC(=O)c2cc(C)nc3ccccc23)c(Br)c1 2630549 XNMHMQKVEDQTJZ-UHFFFAOYSA-N 492.167 5.172 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)NCCCc1ccccc1 2656315 XTMSXBSOYHKBRB-UHFFFAOYSA-N 477.033 5.488 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)cc12 2657081 OJRNYAPRXYDMRW-UHFFFAOYSA-N 468.586 5.633 0 40 JKAB Cc1sc2nc(CSc3nc4ccccc4c(=O)n3-c3ccc(Cl)cc3)[nH]c(=O)c2c1C 2659856 YUVMDBQVLABVGL-UHFFFAOYSA-N 481.002 5.246 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)cc1 2664396 RGSZXFQBSGVXAD-DLBZAZTESA-N 455.603 5.273 0 40 JKAB O=c1c2c(-c3ccccc3)csc2nc(SCc2cccc3ccccc23)n1-c1ccccc1 2680073 SMCCKIQYCAUNKB-UHFFFAOYSA-N 476.626 7.560 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)c1 2715961 NTRWCTQFRZUNIK-UHFFFAOYSA-N 483.593 6.096 0 40 JKAB O=C(Nc1ccccc1NC(=O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 2748869 PBZILXGJRPYZLK-UHFFFAOYSA-N 496.610 7.228 0 40 JKAB CCCc1ccc(OCc2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc1 2930833 JDLWZNXHKQHYSU-UHFFFAOYSA-N 482.334 5.876 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4C)c3N2)cc1OC 3012552 LEIYTKVWJWPMAI-PXNSSMCTSA-N 460.456 5.121 0 40 JKAB O=C(CNC(=O)c1ccccc1)O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 3242873 RYBIYPPJKCXLPB-NRFANRHFSA-N 490.865 5.012 0 40 JKAB aggregator COCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1cccc(C)c1 3283453 PKAXVMBNHCBNAG-UHFFFAOYSA-N 488.638 5.822 0 40 JKAB COc1ccc(-c2nnc(SCc3ccc(Br)cc3)n2CCc2ccccc2)cc1 3294387 CRTZYXYQDABJOL-UHFFFAOYSA-N 480.431 6.251 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccccc1Br 3295834 OLPIRPXEHYKEDF-UHFFFAOYSA-N 485.794 5.720 0 40 JKAB Cc1ccc(C(=O)O[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)c(C)c1 3314498 GDEZHVBRGIQQHP-OAQYLSRUSA-N 461.867 6.512 0 40 JKAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CC(c3ccccc3)c3ccccc3)cc2)n1 3320630 HUJYFHYFWRGPRX-UHFFFAOYSA-N 486.597 5.055 0 40 JKAB C[C@H](Sc1ccc2c(c1)OCCO2)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3398390 MTWZPGNWKCXYNH-NSHDSACASA-N 467.399 6.007 0 40 JKAB O=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCCCC2 4150892 UGCMSVIGXQUFFH-UHFFFAOYSA-N 454.595 6.604 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](CO)[C@@H]([C@]3(C)CC[C@H](OC(C)(C)C)C[C@H]3O)CC[C@H]12 4666774 QFWWBUVZEIEDDX-FSXXMWQISA-N 450.748 6.845 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2C(=O)c2ccc(C(C)(C)C)cc2)c(C)c1 6321525 NFGVUWLWTDLJAC-UHFFFAOYSA-N 497.664 6.884 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc12 8439279 DWTIYXVTQFXHMQ-UHFFFAOYSA-N 451.500 5.086 0 40 JKAB aggregator Cc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21 8754911 XODNLMWWKWLYLN-HXUWFJFHSA-N 459.977 5.988 0 40 JKAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)c1nnc(-c2ccccc2)o1 8772665 ZQXCWSNHMDSIEJ-WMLDXEAASA-N 468.966 5.132 0 40 JKAB Cc1c(S(=O)(=O)CCNC(=O)Nc2ccc(Cl)cc2)c2ccccc2n1Cc1ccc(F)cc1 8808573 NSFHUTDJYBJPFO-UHFFFAOYSA-N 499.995 5.386 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)cc1Cl 8810416 QWZRAVDBPQELFH-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)c1 8810558 UIZCVOVHMUPDNV-UHFFFAOYSA-N 499.347 5.203 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(OCC(C)C)cc1 8831981 VMHYJIDOQKBSHQ-UHFFFAOYSA-N 458.558 6.914 0 40 JKAB COc1cccc(C2=NN3[C@H](C2)c2cccc(OC)c2OC32CCC(c3ccccc3)CC2)c1 8914885 YKLKGWAPOLSUEO-CNCNRAKDSA-N 454.570 6.301 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)c1 8921331 GWCXYWRSOHYBQH-UHFFFAOYSA-N 457.603 5.596 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)C(=O)N(c1ccc(Br)cc1)C2=O 8958801 XBCDMLIZJIWROC-UHFFFAOYSA-N 497.348 6.169 0 40 JKAB COc1cc([C@H]2CC(O)=Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc(OC)c1OC 8994457 CJFYRWYVMKDXQH-HXUWFJFHSA-N 455.514 5.689 0 40 JKAB CCOc1ccc(NC(=O)c2sc3nc(-c4ccc(OC)cc4)cc(-c4ccccc4)c3c2N)cc1 9010277 REXJLXNHYXIFBT-UHFFFAOYSA-N 495.604 6.872 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@@H](C)C(=O)NCc2ccccc2)cc1 9095140 NVPDDGFWKUHQDQ-UGDMGKLASA-N 499.614 6.393 0 40 JKAB C[C@@H](OC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)Nc1ccc(Cl)cc1Cl 9173220 GCYQIAZKJPRIAN-CYBMUJFWSA-N 486.442 5.811 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)Cc4ccccc4)cc3n2)cc1 9190524 CBHVZNYPFWGGET-UHFFFAOYSA-N 457.603 5.127 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1 9238379 MBPDFVDQQPBHEQ-FGZHOGPDSA-N 459.550 5.099 0 40 JKAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9295113 MFGVUEUGNFTJKH-VQTJNVASSA-N 475.540 5.210 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 9307633 NUVOTHKXPQQLJH-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3Cl)n2-c2ccccc2)cc1 9309463 ZWUINDIFJDPIFF-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB C[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccc(F)cc1 9367671 MXIVYPMPMDTIQV-INIZCTEOSA-N 452.580 5.028 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccccc2Cl)n1-c1ccccc1 9382828 OVESFYPQDBQIJG-UHFFFAOYSA-N 465.003 5.638 0 40 JKAB Cc1cccc2nc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)cc(=O)n12 9605349 YTLHACNIBMOAFV-UHFFFAOYSA-N 451.983 5.322 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCC(=O)NCCC(C)C)c1 9614607 QUEMLXNMAPXDLA-SSEXGKCCSA-N 495.623 5.941 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(Cl)c1 9633199 ZOEOVWGIUXMNEY-UHFFFAOYSA-N 460.921 5.000 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)Nc1ccc(F)cc1F 9664161 SPZACAFKDVGDKJ-UHFFFAOYSA-N 470.932 5.656 0 40 JKAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCc1nnc(-c2ccc(Cl)cc2)o1 9699088 DVSGEBKBAVWNAG-UHFFFAOYSA-N 482.009 5.752 0 40 JKAB O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccccc1SCc1ccccc1 9730297 NMAQXHZNAIBWLE-UHFFFAOYSA-N 459.615 5.268 0 40 JKAB C[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 9777526 WENCKAUDAMOZMJ-QWRGUYRKSA-N 457.408 5.408 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)NC(c1ccccc1)c1ccccc1 9816957 DNVUWEXVQWVEQN-KRWDZBQOSA-N 460.628 5.728 0 40 JKAB CCCC(=O)N1c2ccccc2[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1C 10153251 GSRPUJVLDWRPKE-DFBJGRDBSA-N 483.033 6.202 0 40 JKAB CSc1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(C)cc1 10327145 KIJMRVJDODKJRX-QGZVFWFLSA-N 452.601 5.109 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(OCc2ccccc2)cc1 10371369 CYZJGKYMNJOIGV-UHFFFAOYSA-N 472.566 5.627 0 40 JKAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(Br)cc2Cl)cc1 11116245 FUJDRQKJLBXMSS-VQTJNVASSA-N 492.826 5.619 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OCCCC)cc4)=NN32)cc1 12193449 BXQLXWVLPAGTMJ-XDFJSJKPSA-N 498.667 8.067 0 40 JKAB CCOC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccc(O)cc1 12311761 XYXZNHYGHNEXJN-BJKOFHAPSA-N 467.363 5.234 0 40 JKAB Cc1ccc(OCC(=O)NCCCn2c3ccccc3c3ccccc32)c(-n2nc3ccccc3n2)c1 12447388 NMWZCRNQPPYZCD-UHFFFAOYSA-N 489.579 5.422 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)Cc2cccs2)c1 12476425 ZMFRMKWROKFJKL-NDEPHWFRSA-N 490.669 5.561 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(C)c(C)c2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)s1 12484457 YWYGHPJULVTNCN-BJKOFHAPSA-N 477.630 5.060 0 40 JKAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccccc1Br 12539368 XGSRJGLLCANMKJ-UHFFFAOYSA-N 451.276 5.053 0 40 JKAB C[C@@H](OC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)C(=O)NC12CC3CC(CC(C3)C1)C2 12540100 ZINFBJSKJSDAHH-KRGUIMPISA-N 486.534 6.079 0 40 JKAB Clc1ccc(SCc2nc(Oc3ccc(-n4ccnc4)cc3)c3c4c(sc3n2)CCC4)cc1 12546371 XMLWNSSUOBYLGU-UHFFFAOYSA-N 491.041 7.104 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc(N2CCOCC2)cc1 12564999 JWAHQEJZLNIDLM-UHFFFAOYSA-N 470.598 5.311 0 40 JKAB O=C([C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccccc1)N1CCCCC1 12695989 WPPNMVFWUFGMHS-QHCPKHFHSA-N 473.577 5.314 0 40 JKAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C 12738007 XPYJTXCYWWZNRB-UHFFFAOYSA-N 484.050 5.493 0 40 JKAB COc1ccc([C@H](CNC(=O)CSc2nc3ccccc3o2)c2c[nH]c3ccccc23)cc1 12846115 NSNYJBWOECPQAK-FQEVSTJZSA-N 457.555 5.358 0 40 JKAB Cc1cc(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)ccc1Br 13042495 KSWDEIBBDBLNGO-UHFFFAOYSA-N 496.814 5.144 0 40 JKAB C[C@H](NC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccccc1 13131980 IGRCLVUDSXDFBA-SFHVURJKSA-N 489.062 5.001 0 40 JKAB O=C(Nc1ccc(SCc2nnc(-c3ccccc3)o2)cc1)c1ccc(Br)cc1 13350084 IKXWYOTXHXMVAG-UHFFFAOYSA-N 466.360 6.044 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499122 MUFDDDZFLBHNKK-XMMPIXPASA-N 476.625 5.269 0 40 JKAB Cc1sc(NC(=O)c2ccccn2)nc1-c1ccc2c(c1)CCN2C(=O)c1cccc(F)c1 13564925 NUPGYONNBIHSIB-UHFFFAOYSA-N 458.518 5.108 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2Sc2ccccc2)ccc1OC 13581473 XUTGCVVGVCJRAN-UHFFFAOYSA-N 470.616 5.129 0 40 JKAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(Cl)cc2)cc1OC 13688145 XEVWHRVPQLUGNI-RUZDIDTESA-N 482.964 5.554 0 40 JKAB biogenic O=C(c1cccs1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 13813416 PWKSSDCACWBRAM-SODVOOIJSA-N 467.015 5.220 0 40 JKAB O=C(COc1ccc2ccccc2c1)n1nc(-c2cccnc2)nc1NCc1ccc(Cl)cc1 13838976 IZWMYJYFRUXQGN-UHFFFAOYSA-N 469.932 5.478 0 40 JKAB COc1ccc(-n2c(SCc3cc(=O)oc4cc(C)c(Cl)cc34)nc3ccccc32)cc1 14357493 OJWFOCYJDJUHHH-UHFFFAOYSA-N 462.958 6.395 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NC(=O)c1cc2ccccc2o1 14405131 CUTGYBGHEQZMIA-UHFFFAOYSA-N 450.498 5.740 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c1C 14405405 REGOHJDTCBTFCQ-UHFFFAOYSA-N 459.377 6.111 0 40 JKAB CCCCc1ccc(N2C(=O)CS[C@]23C(=O)N2c4c(cc(OCC)cc43)C(C)=CC2(C)C)cc1 14671876 JRBBUXSVLGZUJZ-MUUNZHRXSA-N 476.642 5.903 0 40 JKAB O=C(c1cc2cccnc2n(Cc2ccccc2)c1=O)N(Cc1ccccc1)Cc1ccccc1 15883289 XRWDYLJLJLAXJY-UHFFFAOYSA-N 459.549 5.287 0 40 JKAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccccc32)c(OC)c1 15947180 BXPJSNZIZDMVAQ-LJAQVGFWSA-N 473.569 5.143 0 40 JKAB Cc1cc(OC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c2c3c(c(=O)oc2c1)CCC3 16042426 WJDVYRYAOKQEIX-XMMPIXPASA-N 497.547 5.033 0 40 JKAB biogenic COc1ccc(CCNCc2cc(Br)c(OCc3ccccc3F)c(OC)c2)cc1 16216587 KJIOGFCAFYZTAU-UHFFFAOYSA-N 474.370 5.517 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)c(Cl)c2)cc1 16293585 VFYIDPLIBOIMJR-NTEUORMPSA-N 490.003 5.028 0 40 JKAB O[C@@H](COC1CN(c2ccccc2)N(c2ccccc2)C1)Cn1c2ccccc2c2ccccc21 16488986 VOBDVRPBWFJAMX-RUZDIDTESA-N 463.581 5.482 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1 16610540 WQLLOQAJDTXURR-KRWDZBQOSA-N 466.965 6.132 0 40 JKAB CCOc1ccc(CNc2nc3ccc(C(=O)c4ccccc4)cc3n3c(C)nnc23)cc1OCC 16692983 SPXCNIGYMTTYPV-UHFFFAOYSA-N 481.556 5.226 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)c1ccccc1SCc1c(C)noc1C 16787317 JGWSXVUAOOCLMF-KRWDZBQOSA-N 454.548 5.085 0 40 JKAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1ccc(F)c(F)c1 16827538 ZHCMOJSAVTYNAN-AWEZNQCLSA-N 480.496 5.061 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 16849631 FVLANPVKJGNNAT-QGZVFWFLSA-N 451.364 5.453 0 40 JKAB COc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Br)cc4F)nccn3n2)cc1 16954705 ACQIWDWUARZQIF-UHFFFAOYSA-N 487.354 5.037 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1 17113576 YPKAQYHRTHUJBT-UHFFFAOYSA-N 468.550 5.007 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2c[nH]c3ccccc23)c1 17135361 WNEBGEASOPGCHX-UHFFFAOYSA-N 469.570 5.463 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2C)Cc2c(F)cccc2Cl)cc1 20012236 AADKJTMVPPNMFT-UHFFFAOYSA-N 478.948 5.065 0 40 JKAB COc1ccc(C)cc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 20236081 DBVAFLAYGJZNHZ-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB CC(C)c1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 20487107 AJGBDLSJMMMHFT-QGZVFWFLSA-N 456.539 5.156 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1 20722442 BKORCBPCOSCNAL-VWLOTQADSA-N 486.959 5.449 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(Br)s3)c3ccccc32)c(C)c1 21343533 SDELQHNHIDUAGR-HSZRJFAPSA-N 470.388 5.135 0 40 JKAB Cc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 22274586 VMUAMGNCNVAXMY-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCCn1c(SCc2nnc(-c3ccc(Br)o3)o2)nc2ccc(C(F)(F)F)cc21 24773345 NDSAKWQVUWIVOI-UHFFFAOYSA-N 487.301 6.163 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 30869972 KBLBUNHJTNBRPJ-HSZRJFAPSA-N 452.576 5.209 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3nc(C)c(-c4nc(-c5cccs5)no4)s3)no2)cc1 31817176 CQVYDDGAVWAMFD-UHFFFAOYSA-N 465.516 5.146 0 40 JKAB O=S1(=O)C[C@H]2N=C(SCc3ccc(F)cc3Cl)N(c3cc(Cl)cc(Cl)c3)[C@H]2C1 32640437 KDVAGIGSAQAUCQ-SJORKVTESA-N 479.813 5.061 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2cccc(C)c2n1 33026552 FNQWZYMMIMDWIW-UHFFFAOYSA-N 488.569 5.116 0 40 JKAB Cc1ccc2c(=O)cc(CSc3nnc(COc4ccc(C(C)(C)C)cc4)n3C)[nH]c2c1C 33064364 XOZIPKJYXULGAF-UHFFFAOYSA-N 462.619 5.442 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1 33691472 DWOUHHDXTRZIKD-JFIYKMOQSA-N 457.617 6.186 0 40 JKAB CCc1ccc(N2C(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3)SC2=S)cc1 35039269 DDFZNFOINRLNCC-HZHRSRAPSA-N 466.027 6.887 0 40 JKAB O=C1N=C(Nc2ccccc2C(=O)O)S/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1 35042671 YBZDNDKHDXXDBT-FYJGNVAPSA-N 464.930 5.700 0 40 JKAB COc1ccc(-c2csc(-c3cc(NC(=O)c4c(F)cccc4Cl)n(C)n3)n2)cc1OC 35683106 XKNMXINOSZFHPU-UHFFFAOYSA-N 472.929 5.273 0 40 JKAB Fc1ccc(Cn2nc(-c3ccc(OC(F)F)cc3)c(Cl)c2-c2ccc(OC(F)F)cc2)cc1 36611577 IBRJRPFBCWKMGU-UHFFFAOYSA-N 494.847 7.261 0 40 JKAB CN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)NCc1ccccc1OC(F)(F)F 40149062 VCBKFQQTLMIMFG-UHFFFAOYSA-N 497.267 5.147 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(F)c3)cc2)cc1Cl 40152757 ZNYGBDYCNCGKHF-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB Cc1ccc2[nH]cc(CCn3ccc4c(nnc5c(-c6ccc(Cl)cc6)c(C)nn54)c3=O)c2c1 40396010 AMVNQYWJYXLIMW-UHFFFAOYSA-N 468.948 5.100 0 40 JKAB COCc1nn2c(ncc3c(=O)n([C@@H]4CCC[C@H](C)[C@H]4C)ccc32)c1-c1ccc(Cl)cc1 40397805 YMBRWFYKKFJGLL-GCKMJXCFSA-N 450.970 5.508 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 44839692 XLNGVFDOXJGFSB-QFIPXVFZSA-N 476.957 5.384 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 44904878 VQPXYHVDAPWLDS-HXUWFJFHSA-N 466.603 5.302 0 40 JKAB Cc1ccc2c(Nc3ccc(Br)cc3F)c(C(=O)N3CCC[C@@H](C)C3)cnc2n1 49005366 QABYDZCYJGSRIF-CYBMUJFWSA-N 457.347 5.456 0 40 JKAB CC(C)c1nnc2c(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)nc3ccccc3n12 49421780 PIBIOZQGUYUANX-UHFFFAOYSA-N 479.915 5.804 0 40 JKAB CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)N(C(=O)Cc2csc(-c3ccsc3)n2)c2ccccc21 58161510 JQMBJPNHDIYCRV-TWOQFEAHSA-N 453.633 5.238 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1)c1ccc(Cl)cc1 59417548 ASVTWGKJMHCVLS-UHFFFAOYSA-N 482.970 5.875 0 40 JKAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(C)cc5)oc4C)ccn3n2)cc1Cl 64774973 CWZLJDJMPIGSCZ-UHFFFAOYSA-N 474.948 5.535 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1nc2ccccc2s1 67217744 KJIMHHIORAQCDS-UHFFFAOYSA-N 486.550 5.066 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4cccc(Cl)c4C)nccn3n2)cc1 67290438 BPHRZMWYFUDXST-UHFFFAOYSA-N 452.967 5.488 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Cl)ccc2o/c1=N\c1cccc(OC(F)(F)F)c1 67293007 TVOBVVMSDSIILG-DRDSEJSMSA-N 466.843 5.126 0 40 JKAB Cc1cccc(-c2nnc3n2N=C(c2ccc(-c4cc(Cl)ccc4Cl)s2)CS3)c1 67300013 YLQRMLLXJZPPPB-UHFFFAOYSA-N 457.411 6.647 0 40 JKAB O=C(CCCN1C(=O)c2ccccc2C1=O)N[C@@H](c1ccccc1)c1ccc(-c2ccccc2)cc1 67319233 HMTGWJTVZWEYPJ-LJAQVGFWSA-N 474.560 5.636 0 40 JKAB CCOc1cc(Br)c(Br)c(/C=C/c2ccccc2OC(F)F)c1O 67321440 OYIGGLYTYYDSIU-BQYQJAHWSA-N 464.100 6.088 0 40 JKAB CCOC(=O)/C(=C\NCc1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1Nc1ccc(CC)cc1 67340775 QLRTZKIPWGKXRU-NLRVBDNBSA-N 496.604 5.408 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1 67689393 ZGRZUJDGROJEKH-IBGZPJMESA-N 492.044 5.328 0 40 JKAB O=C(N/C=C\c1cc(Cl)cc(Cl)c1)[C@@H](c1csc2ccc(Cl)cc12)P(=O)(O)O 71602554 AAWWTPVQFZNTEM-CWIOURORSA-N 476.705 5.867 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(C(C)C)cc2)cc1 85875627 BNIFIOCMZQXQBN-HXUWFJFHSA-N 456.494 5.739 0 40 JKAB biogenic Cc1cccc([C@@H]2CC(c3cccc(Br)c3)=NN2S(=O)(=O)c2ccccc2)c1 89669379 IZAUFAPVQDXHCP-QFIPXVFZSA-N 455.377 5.298 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccc(Cl)cc2)C[C@@H]1c1ccccc1C 95945112 TUODVYIDWDRSQN-AREMUKBSSA-N 453.973 6.870 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N[C@H](c4cccc(Cl)c4)C3=C(O)C2)cc1OC 100426533 SGSYMFQWQRFZCT-DNOBIOAJSA-N 460.961 6.986 0 40 JKAB Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccc(F)cc3)c2cc(=O)n1CC[C@H]1C=Nc2ccccc21 100432813 KGHGHZDAOJPPKX-QFIPXVFZSA-N 492.554 5.340 0 40 JKAB COc1ccccc1C(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 101008094 SNQCRYOJHWMDPS-NRFANRHFSA-N 457.921 5.248 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1cccs1 102645583 ODKRJUMHAHQFBU-LGGPFLRQSA-N 470.638 7.879 0 40 JKAB Brc1cc(Br)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1cccnc1)O2 102724121 RVMWUZKNGZGTDU-FPOVZHCZSA-N 485.179 5.849 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4onc(C)c4[C@H](c4ccc(OC)c(OC)c4OC)C3=C(O)C2)cc1 102732922 TZNHVILKXUDMCK-MWTRTKDXSA-N 476.529 5.625 0 40 JKAB CC1(C)CC2=Nc3cc(C(=O)c4ccccc4)ccc3N[C@@H](c3ccccc3Cl)C2=C(O)C1 104149340 UEWIRKYVURPXGM-SANMLTNESA-N 456.973 7.442 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O 106737379 MVYCVJNNLQDWHX-MSXFZWOLSA-N 495.984 6.637 0 40 JKAB CCOc1cc(C(=O)Nc2cc(Cl)ccc2C)cc(I)c1OCC 107704039 MCMFGWBRDKJQST-UHFFFAOYSA-N 459.711 5.303 0 40 JKAB CCCC[C@@H](CC)COCCN(CCOC[C@H](CC)CCCC)CCOC[C@H](CC)CCCC 108421167 IUPZQZJVXNSYNP-IDZRBWSNSA-N 485.838 7.987 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O 205781220 HAAGZPYNCKWJMS-AFUMVMLFSA-N 484.577 5.831 0 40 JKAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1 216496233 LRYOKPQRPNPLIP-UHFFFAOYSA-N 451.331 5.410 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccccc1)C(=O)Cc1ccccc1 222761759 RXIJXKBYIKMYSQ-GOSISDBHSA-N 455.385 5.270 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 222821271 GUALBLFWIBCROC-RUZDIDTESA-N 499.438 5.375 0 40 JKAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 222940262 IZIJFCHRXFWYSW-LEWJYISDSA-N 474.399 5.872 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 223086688 LBEJXEORYCPNAY-VWLOTQADSA-N 499.051 5.489 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 223180602 ITYOLVMZOOVCPL-SANMLTNESA-N 495.088 5.658 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 223314835 GSMRJNVNPKBPSS-GOSISDBHSA-N 465.421 5.323 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 223533071 PSYJTTYSYKFMSB-DEOSSOPVSA-N 491.503 6.772 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1 224025180 BODSRPPYMXEMKR-MUUNZHRXSA-N 488.697 5.952 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1Br 224168202 DUBXGRVLEOYPQT-JOCHJYFZSA-N 489.454 5.203 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 224216886 MKJVZZJNDOFGNX-BJKOFHAPSA-N 480.420 7.134 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)c1 224228810 KEDFIGDIQXOEOA-RPWUZVMVSA-N 462.981 6.150 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 224244290 LMQSEFCRLNRATH-RUZDIDTESA-N 466.984 5.188 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 224247019 AYKRJTOQMQCBJR-AREMUKBSSA-N 463.021 5.439 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1CSc1ccc(Cl)cc1 224390121 VXDJVEAFUPKSQL-UHFFFAOYSA-N 487.452 6.257 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1Cc1ccccc1 224430857 SOQUZOSQIVQJFB-UIOOFZCWSA-N 456.590 5.864 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 224471907 BGIHIMZSLYHQJP-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccc(C)cc1 224473253 KIUKCSONAHESRT-UHFFFAOYSA-N 451.566 6.492 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccccc1C(C)(C)C 224514266 OKBJYLUCBVGPGT-UHFFFAOYSA-N 472.629 5.924 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1CSc1ccc(C)cc1 224663197 AHAAOAPEGOGEBY-UHFFFAOYSA-N 474.395 6.840 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)cc1Cl 224778796 HTBDNPKXAOEVNH-UHFFFAOYSA-N 456.995 5.085 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224790059 UQZSHPXNCQRTFO-MHZLTWQESA-N 477.048 5.746 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 224836865 YIHNHBIWRWMGPL-DEOSSOPVSA-N 493.475 6.075 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 224868392 LFESNOJVPJWUKY-UHFFFAOYSA-N 498.910 5.381 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224928000 UTPIZOZUXRGCGY-SANMLTNESA-N 479.020 5.192 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 224932252 PFVWZZPJBFIOMD-AREMUKBSSA-N 478.633 5.473 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)ccc1Br 224935100 GTYBQUVKTFLYHP-RTWAWAEBSA-N 455.425 5.712 0 40 JKAB COc1ccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224955352 QNDSCSCIVJKOIH-QGZVFWFLSA-N 493.431 5.247 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 224986645 BLFQRMMWSPWDSJ-MHZLTWQESA-N 493.022 5.721 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)nc1 225036975 JMHFCGPMBQYWKG-UIOOFZCWSA-N 468.630 5.050 0 40 JKAB Fc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1 225051227 WHPAQKGBDORDPT-FTJBHMTQSA-N 471.605 5.486 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 225133487 JVKZZWLNVRVLBX-GJZGRUSLSA-N 471.812 5.358 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 225151559 DVDPESUXQZEWSR-KRWDZBQOSA-N 463.018 5.437 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 225268181 UVBLQTRNXZQVJH-QZTJIDSGSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 225307157 PMCMVBDCTMVCEF-RTBURBONSA-N 477.476 6.381 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1 225353698 IWDOOEGNTUTRHW-IZZNHLLZSA-N 469.614 5.291 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 225480194 GQQUINOTUVWFNC-OXJNMPFZSA-N 495.845 5.203 0 40 JKAB Cc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCC[C@@H](C)C4)cc3)CCOCC2)cc1 225569433 WWCWQBFQJCYLKK-HSZRJFAPSA-N 450.623 5.183 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1 225581764 ADXKIMHWTBFDLV-UIOOFZCWSA-N 473.646 5.308 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1 225656224 IXANZPVRXSJWFC-MIKFSWKUSA-N 450.538 5.573 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C(C)C)c1C 225664681 KUFLMMRNXQFHTP-FTJBHMTQSA-N 491.661 5.091 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(OC)cc1 225696308 ADOQBKMUQHFZCC-OPAMFIHVSA-N 481.420 5.103 0 40 JKAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)Nc1cc(Cl)ccc1Oc1ccccc1 225820877 CWYIZIUMQOEGOP-UHFFFAOYSA-N 498.764 6.516 0 40 JKAB C[C@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2C[C@H](C)C[C@@H](C)C2)n1)c1ccccc1 225961612 ADIABCCPJYSQQF-NJYVYQBISA-N 466.699 5.387 0 40 JKAB CC(C)Oc1ccc([C@H]2CN(Cc3cccc(OCc4cccnc4)c3)[C@@H]3CCNC[C@H]23)cc1 257303815 SIVCXHXUXAEHSY-MPFGFTFXSA-N 457.618 5.025 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1OC 408625869 YKTDABRESXXCMQ-UHFFFAOYSA-N 470.363 6.600 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2c(C)cccc2C)cc1 408648220 WCXLWFGTICLIEE-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 408678320 FNSTUKGHIXFCBB-QHCPKHFHSA-N 472.994 5.554 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408693884 ANSXOEDTEVWMLR-JOCHJYFZSA-N 458.967 5.245 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3c(C)cccc3Cl)nn2-c2cccc(Cl)c2C)c1 408698302 OXUJSCWEOYJRAB-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 408699306 WCFSWOBGQSQMBQ-UHFFFAOYSA-N 473.747 6.155 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2cccc(Br)c2)nc1-c1ccccc1 408699602 VCYZVVORLGNBKE-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB O=C(NCCSCc1ccco1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704189 KSKBEIQBSUOYFP-DEOSSOPVSA-N 487.046 5.370 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc(Cl)c1O 408810246 ILLOEIGPIGFPHN-GUHZEUAUSA-N 458.003 6.108 0 40 JKAB CCCCOc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)c2ccccc12 408819211 XDLCPSSVSIPBGK-UHFFFAOYSA-N 467.998 6.444 0 40 JKAB CCOc1cc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)ccc1OC(=O)c1ccc(OC)cc1 408844857 PPFRQJDQOBBGGH-RBAGPTNGSA-N 469.493 5.323 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O 409066674 PEZAHCJHKMSEGJ-DTQASYIRSA-N 484.332 5.309 0 40 JKAB O=C1N/C(=C/c2cc(Br)ccc2OCc2ccccc2)C(=O)N1c1cccc(Cl)c1 409096524 KLLRYNGXSNUPRB-UDWIEESQSA-N 483.749 5.779 0 40 JKAB CCc1ccccc1NCc1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1 409111296 CDRUBDFEOVZQAN-UHFFFAOYSA-N 493.214 7.104 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 409139446 AVLZQCRZECSIFI-CQSZACIVSA-N 454.511 5.080 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409140372 RNTPMPOHVYOPJZ-PWLKQHPYSA-N 473.414 6.998 0 40 JKAB CCOc1cc(Br)c(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OC 409148129 XJDQNBTUJUKDDX-VCHYOVAHSA-N 454.386 5.473 0 40 JKAB COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1 409168449 RLUDNLNMTSEUOK-HNDRIHRZSA-N 452.598 5.964 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)c2)cc1 409182581 MZYYZLXJKYEGLU-HHHXNRCGSA-N 483.951 6.682 0 40 JKAB Cn1c(-c2ccc(Cl)cc2)c(-c2ccccc2)s/c1=N\S(=O)(=O)c1ccc(Cl)cc1 409204523 IAQUQKFSLGXFJD-LVWGJNHUSA-N 475.422 6.017 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C(=O)N1Cc1ccccc1 409241075 WXGYYFWLRCLXHO-PCLIKHOPSA-N 452.485 5.651 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C1=O)Nc1cccc(F)c1 409250872 YQJIFHRRIHXJCL-WOJGMQOQSA-N 488.949 5.898 0 40 JKAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1cc2cc(Br)ccc2o1 409348891 QRCYXJHUMMXHIH-XJKSGUPXSA-N 477.428 5.261 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n1C 409359689 NKMIVMCOMBEEHD-UHFFFAOYSA-N 485.824 5.702 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2cccc(C)c2)c(OCC)c1 409379759 ZEZGJTNNNGJCMF-DEOSSOPVSA-N 464.587 5.741 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)cc1 409411061 SXXPOOSBIBSNTK-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc1-c1ccccc1 526052499 VHTGKUYMMUUYOV-UHFFFAOYSA-N 454.617 5.396 0 40 JKAB CC1(C)Oc2ccc(Oc3ccccc3)cc2[C@H]2O[C@@H](COc3ccccc3Cl)[C@@H](C(=O)O)C[C@@H]21 585264564 HCSDVSWPQYSIHC-KZHJIPFUSA-N 494.971 6.529 0 40 JKAB CCCc1nc(COc2ccc(Cl)cc2)c(C(=O)O)cc1-c1ccc(Br)cc1 585265047 DLMHWMZOVJXTTE-UHFFFAOYSA-N 460.755 6.394 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC(Cc4cnc5ccccc5c4)CC3)c2C)cc1 585294144 QPJVNJVIJQWNRL-UHFFFAOYSA-N 450.582 6.314 0 40 JKAB CN1CCCCN(C(=O)c2ccccc2F)[C@@H](Cc2ccccc2)COc2ccc(Cl)cc2C1=O 643560936 JLZBMKKACABIGH-QFIPXVFZSA-N 494.994 5.477 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 647020 MJMNNAURXRLVJE-GXTWGEPZSA-N 458.868 5.327 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)NCc4cccc(Cl)c4)sc3n2)cc1OC 661371 KADRZKJHWUDXHV-UHFFFAOYSA-N 453.951 5.146 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 922032 XNBMPMHDDDTYGN-HHHXNRCGSA-N 476.642 5.518 0 40 JKAB COc1cc(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)ccc1NC(C)=O 928720 VHIMPUNOPNPBAK-UHFFFAOYSA-N 470.554 5.148 0 40 JKAB Cc1ccc(-n2c(CNc3cccc(Cl)c3)nnc2SCC(=O)Nc2ccccc2)cc1 1222350 QKYCEJLYWRCKHU-UHFFFAOYSA-N 463.994 5.572 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3OC)cc2c1 1327235 FHKTWZPYZFMFMU-UHFFFAOYSA-N 485.540 5.062 0 40 JKAB CCc1cc2cc(OC)ccc2nc1SCC(=O)Nc1ccc(C)c(NC(=O)C2CCCCC2)c1 1346420 AQOQNWHSEGROJY-UHFFFAOYSA-N 491.657 6.364 0 40 JKAB CCc1cccc(C(C)C)c1NC(=O)C(=O)[C@@H](CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)OC 1624505 CVXATYQXHDGXNY-QGZVFWFLSA-N 493.387 5.005 0 40 JKAB Cc1ccccc1NC(=O)c1sc2ncn(CCCCOc3ccc(Cl)cc3)c(=O)c2c1C 1791523 ZJDKDRLYPQNOKY-UHFFFAOYSA-N 482.005 5.840 0 40 JKAB CC(C)c1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)cc1 1815123 DHDUCANSZMNLDX-UHFFFAOYSA-N 485.381 7.786 0 40 JKAB CC(C)[C@H]1Cc2c(sc3nc(SCc4ccccc4)n(Cc4ccccc4)c(=O)c23)CO1 1836914 OSMDOVDMTCDGAH-OAQYLSRUSA-N 462.640 5.896 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Br)c3ccccc32)cc1Cl 2062934 PUKOQZLBANFVEN-LQDNNDEMSA-N 478.773 5.552 0 40 JKAB COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccccc1-c1ccccc1 2068785 BJKQHVVOIKXUJA-UHFFFAOYSA-N 475.660 7.777 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2cccc3ccccc23)c1 2074086 ZJOHTEVDQOPHQN-UHFFFAOYSA-N 492.604 6.329 0 40 JKAB CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 2195049 UTRFTDPRDKMNJY-IBGZPJMESA-N 471.937 5.712 0 40 JKAB CCSc1nc2sc3c(c2c2nnc(SCC(=O)c4ccc(Cl)cc4)n12)CCCC3 2252425 OPCVLAAMDGXHGW-UHFFFAOYSA-N 475.064 5.958 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(Cl)cc1 2252946 ZRSWILOHFDNLFE-DHIUTWEWSA-N 476.964 6.352 0 40 JKAB CCCCCSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCCC1)Cc1ccccc1-2 2272417 YCALCZOQOKZDSC-UHFFFAOYSA-N 450.692 7.456 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[C@@H](C(C)(C)C)C3 2275015 XAKHZQGYQQGODY-LJQANCHMSA-N 468.732 7.579 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4ccc5c(c4)OCO5)n(C4CCCCC4)c(=O)c23)CO1 2416988 AIADBHDDKHRAPT-UHFFFAOYSA-N 484.643 5.836 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@](C)(c3ccccc3Cl)C2=O)c2ccccc21 2646969 IXWYPXFXRFTNIK-MUUNZHRXSA-N 485.971 5.632 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)Nc1ncc(Cl)cc1Cl 3258759 KJZIOIMFSDUMNU-UHFFFAOYSA-N 465.720 5.416 0 40 JKAB CC(C)(C)c1ccc(C(=O)O[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1 3276477 FWUDXJQZWWHOGC-JOCHJYFZSA-N 489.921 7.193 0 40 JKAB CCOc1ccc(OCCSc2nnc(-c3ccc(C)cc3)n2-c2cc(OC)ccc2OC)cc1 3285044 PPQJTVDXLDPCFG-UHFFFAOYSA-N 491.613 5.830 0 40 JKAB Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc2)cc1Cl 3316498 JENUHMSUPLLDNJ-FQEVSTJZSA-N 463.839 6.084 0 40 JKAB CCc1ccc2nc(NC(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)sc2c1 3323985 CMMQTGJPWUJMBB-UHFFFAOYSA-N 473.381 6.588 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccccc1)NC(c1ccccc1)c1ccccc1 3515570 FLJVBLUNNKVRAR-UHFFFAOYSA-N 451.522 5.328 0 40 JKAB O=C1OC(c2ccc(O)c(-c3ccccc3)c2)(c2ccc(O)c(-c3ccccc3)c2)c2ccccc21 5542830 TYHJGSAUZOLXEM-UHFFFAOYSA-N 470.524 6.894 0 40 JKAB O=C(Nc1cccc(NC(=O)c2ccc(Br)s2)c1)c1ccc(Br)s1 5942009 FCJJHNNNPCRRTC-UHFFFAOYSA-N 486.210 5.839 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CNc2c(C)cccc2C)n1-c1ccccc1 6443453 XJVSCIYQEOSPIK-UHFFFAOYSA-N 492.048 6.189 0 40 JKAB CCCCCCOc1ccc(-c2ccc(-c3noc(C4CCC(CCCCCC)CC4)n3)cc2)cc1 6471899 SDQXUSBMHRXSAL-UHFFFAOYSA-N 488.716 9.607 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)cc1 8383430 KJQJGRXBSJJEPA-UHFFFAOYSA-N 497.978 6.222 0 40 JKAB CSc1ncc(-n2c(-c3ccc(C4CCCCC4)cc3)cs/c2=N\C(=O)c2ccccc2)cn1 8430930 RNXJFDPUKJAFDB-IKPAITLHSA-N 486.666 6.507 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@]4(C)CC4(Br)Br)cc3)sc2c1 8443678 NGCGKWGHALBCNN-GOSISDBHSA-N 480.225 6.106 0 40 JKAB C[C@@H](NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2)C12CC3CC(CC(C3)C1)C2 8453959 INAUDTHKXJMRAI-LREROPASSA-N 462.659 6.214 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2)CC1=O 8755724 YCJZGDJNPBHNGW-LJQANCHMSA-N 475.976 5.688 0 40 JKAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc23)cc1 8856983 BGHFTYAQKNGOMU-XMMPIXPASA-N 485.392 5.482 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccco2)nnc1-c1cccs1 8901598 GLVKBKPTGMRPKG-IBGZPJMESA-N 493.614 5.098 0 40 JKAB CCOC(=O)c1ccc(-c2ccc([C@@H]3N=C(O)c4c(sc5c4CC[C@H](C(C)(C)CC)C5)N3)o2)cc1 8920821 PZMZCSGPLRTFGR-MHECFPHRSA-N 492.641 7.155 0 40 JKAB COc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(Sc3nc4ccccc4[nH]3)n2)cc1 8983694 WYCXHCSVJSWWSX-UHFFFAOYSA-N 455.547 5.703 0 40 JKAB Cc1ccccc1CN1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)CC1 9062940 RTUXRUGWRBMHPP-UHFFFAOYSA-N 491.657 5.263 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@H](C)C3)cc21 9119172 ZXOUPRXVXVUKQZ-OALUTQOASA-N 498.664 5.873 0 40 JKAB COc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2C[C@H](O)c2ccccc2)cc1 9124341 AFQPLFZLTBGQGI-LJAQVGFWSA-N 485.587 6.879 0 40 JKAB Cc1cc(C)cc(-c2nnc(S[C@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)o2)c1 9170809 FIYLNCCOJJBRFS-IBGZPJMESA-N 455.967 5.320 0 40 JKAB O=C(COc1ccc(C2SCCCS2)cc1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 9172854 RYZDGLXMMINATD-UHFFFAOYSA-N 497.711 5.588 0 40 JKAB COc1c2c(cc3c1[C@H](C[C@@H](O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)N(C)CC3)OCO2 9186784 RXLGJHRPYZIAAS-MQNAVGNWSA-N 465.634 5.590 0 40 JKAB biogenic COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 9309198 HSKHMZOUXBEVGM-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)o2)cc1OC 9396741 YHBDRMOBWUTIMC-UHFFFAOYSA-N 497.960 5.930 0 40 JKAB Cc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 9404605 KYFUKEWBHSXPDM-RUZDIDTESA-N 481.024 7.676 0 40 JKAB COc1ccc([C@@H](Nc2ccccc2)P(=O)(OC2CCCCC2)OC2CCCCC2)cc1 9425334 LASIYXDGGRIZRP-SANMLTNESA-N 457.551 7.698 0 40 JKAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccccc2)C(=O)c2ccccc2)CCC(C(C)(C)C)CC1 9434955 ZKNCONSBIRSNCU-UHFFFAOYSA-N 496.695 7.560 0 40 JKAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(Cl)cc4C(F)(F)F)c(=O)c23)s1 9466100 FLQNUGVEDCCMBN-UHFFFAOYSA-N 483.924 5.806 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nncn2-c2cc(C)ccc2C)cc1 9595894 LFTOKCOCWWJFTC-UHFFFAOYSA-N 464.616 5.280 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)n1-c1ccc(F)cc1)N(C)C 9847515 LTABCMXZUGFXDF-KGLIPLIRSA-N 496.439 5.305 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(Cl)cc3c2=O)cc1 9856190 ZQOGDKBWWFNHAU-UHFFFAOYSA-N 462.908 5.226 0 40 JKAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)c1c[nH]c2ccccc12 9879416 NWSUYYKHNJVTPO-UHFFFAOYSA-N 466.010 5.363 0 40 JKAB COCCN(Cc1cccs1)C(=O)CSc1ncnc2scc(-c3ccccc3)c12 11303869 YGZQPDLLPJQWLF-UHFFFAOYSA-N 455.630 5.187 0 40 JKAB COc1cc(NC(=O)c2ccc(OC(F)(F)F)cc2)c(OC)cc1NC(=O)c1ccccc1 11651864 FXDKLLZERMATOX-UHFFFAOYSA-N 460.408 5.107 0 40 JKAB CCOc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2ccc(Br)cc2)c(O)c1 11866378 ZCCBQERQYPFMBL-UHFFFAOYSA-N 454.246 5.278 0 40 JKAB biogenic O=C1/C(=C/c2ccc(Cl)cc2)N=C(c2ccccc2Cl)N1CCc1nc2ccccc2[nH]1 12375411 PYSRQONAWUJEJN-JCMHNJIXSA-N 461.352 5.742 0 40 JKAB O=C(Cn1nc(-c2ccccc2)nc1-c1ccccc1)N1c2ccccc2Sc2ccccc21 12484801 UKAWHXFEGGPRJD-UHFFFAOYSA-N 460.562 6.442 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1 12485117 ZFKCVWOFZLOJTC-RUZDIDTESA-N 475.658 6.214 0 40 JKAB Cc1ccc(Nc2nnc(SCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)s2)cc1C 12555745 LPOKNWLXPQOANM-UHFFFAOYSA-N 477.640 6.156 0 40 JKAB C[C@H](NC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F)C12CC3CC(CC(C3)C1)C2 12562458 IFTUWNLPZOOARM-PXRHCINRSA-N 486.460 5.640 0 40 JKAB Clc1ccc([C@H]2CC(c3ccccc3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 12564133 SWNVQZTVJAXNQE-HHHXNRCGSA-N 495.413 7.959 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)cc1 12566432 FMEMVDYGYDVGPN-LJQANCHMSA-N 450.579 5.400 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)c1ccc(OC(F)F)cc1 12566564 JPWXSESHESKOCF-UHFFFAOYSA-N 458.917 6.314 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 12617540 GGXCIBKJAHTEEU-XNMGPUDCSA-N 456.998 7.457 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1ccc(Br)c(Cl)c1 12628785 LDWGMMBQIVZAJD-UHFFFAOYSA-N 489.178 5.449 0 40 JKAB COc1ccccc1/C=C(/CC(=O)Nc1cc(C(C)(C)C)ccc1OC)c1nc2ccccc2s1 12645441 MXQGEULFUWEZCR-SILNSSARSA-N 486.637 7.180 0 40 JKAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2Cc2ccccc2)c1C 12700104 MMAZUOZVNLKMAC-MRXNPFEDSA-N 480.615 5.150 0 40 JKAB C[C@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)c1cccc2ccccc12 13042123 YHKPZVUMFOIOAQ-SFHVURJKSA-N 458.631 5.729 0 40 JKAB CCOC(=O)c1c(NC(=O)CN2C[C@@H](C)C[C@@H](C)C2)sc(C(=O)Nc2ccc(C)cc2C)c1C 13057145 MLHUBWCVTUKBSI-CALCHBBNSA-N 485.650 5.019 0 40 JKAB Cc1ccccc1N1CCN([C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)CC1 13098817 GTRWWINQHFALNC-XMMPIXPASA-N 487.953 6.169 0 40 JKAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)c(Cl)cc1OC)c1ccccc1 13146207 CFAJSUHBVHUXQX-UHFFFAOYSA-N 494.016 5.501 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(F)c2)cc1OC 13497906 QDQCSSIEDORINX-SANMLTNESA-N 496.604 5.280 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2F)cc1 13498043 RGQWBWDTQQPJIR-RUZDIDTESA-N 466.578 5.272 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500325 OAIBUNQSOWPJLF-HHHXNRCGSA-N 484.648 5.646 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C3(c4nnnn4C4CCCC4)CCCCC3)cc2c1 13501246 OOKXYBFGLSOQIE-UHFFFAOYSA-N 486.620 5.393 0 40 JKAB Cc1ccc(C)c(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccccc2Br)c1 13514586 WYGVNHQLNAHRGM-UHFFFAOYSA-N 475.386 6.063 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4ccc(Cl)cc4)=NN3C(=O)c3ccccc3)c(Cl)nc2c1 13552711 LYWOPFRTQVADKW-DEOSSOPVSA-N 476.363 6.542 0 40 JKAB Clc1cccc(-c2nc(-c3cccc(Oc4ccccc4)c3)[nH]c2-c2ccccc2)c1Cl 13563484 KUASAHSMJGCVQZ-UHFFFAOYSA-N 457.360 8.510 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 13612570 QSRXAFDRSJZUPN-HHHXNRCGSA-N 479.045 5.785 0 40 JKAB Cc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2S(C)(=O)=O)cc1 13661507 MUTUPEBGAFLPDJ-HSZRJFAPSA-N 492.000 5.268 0 40 JKAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)NCCc1c[nH]c2ccc(Cl)cc12 13727528 YSAYXCPUWZHQCY-UHFFFAOYSA-N 472.928 5.332 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1c(Cl)cccc1Cl 13749128 VFFXYHZJXFSTJB-SFHLNBCPSA-N 473.743 5.698 0 40 JKAB COc1ccc(-c2noc(CCC(=O)Nc3ccc(-c4cc5ccccc5o4)cc3)n2)cc1OC 14018049 RWYSWXCHFANEAX-UHFFFAOYSA-N 469.497 5.738 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5ccccc5c4)cc3O)nc2c1 14270210 JHBBOJQPICCAQP-UHFFFAOYSA-N 467.550 6.043 0 40 JKAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cccc(OCc2ccccc2)c1 14291305 NFWASDDXMXOFAW-UHFFFAOYSA-N 471.542 5.001 0 40 JKAB Cc1cc2c(cc1Br)C(=O)[C@](CN1CCC[C@@H](C)C1)(Sc1ccccc1)CO2 15229082 BJMSWBIHQDIOAG-WAIKUNEKSA-N 460.437 5.596 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15432053 OPOULZZQKXWGCM-UHFFFAOYSA-N 463.386 5.186 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)S2)cc1 16161904 LEMNWIOGFOFWJK-VVNKCDPRSA-N 485.436 6.734 0 40 JKAB CCOc1cc(CN[C@H](C)CC)cc(Br)c1OCc1ccc(Cl)cc1Cl 16610310 UARCVQKUPVHTDH-CYBMUJFWSA-N 461.227 6.622 0 40 JKAB Cc1ccc2c(CC(=O)Nc3c(C(=O)Nc4cccc(C(F)(F)F)c4)oc4ccccc34)coc2c1 16752124 BLGPEJUWXMFHOL-UHFFFAOYSA-N 492.453 6.940 0 40 JKAB Cc1cccc(-n2c(-c3ccccc3)nn(CC(=O)Nc3ccc(Oc4ccccc4)cc3)c2=S)c1 16769740 VBGKXWMTCNUGNG-UHFFFAOYSA-N 492.604 6.810 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2c(-c3ccccc3)csc2c1=O 16845125 QVIIXSNZGXXYMQ-UHFFFAOYSA-N 463.628 5.801 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1 18056522 SUGPTCPIEDWDQW-CEWLAPEOSA-N 493.390 6.319 0 40 JKAB Fc1ccc(CN2CCN([C@@H]3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1 19370906 QEICQNRGBJIODO-HSZRJFAPSA-N 474.979 6.324 0 40 JKAB CCn1c2ccccc2c2cc(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)ccc21 19889214 QXLWCUZWUSCNGE-UHFFFAOYSA-N 461.993 5.191 0 40 JKAB CCCc1sc(NC(=O)c2ccc(Br)cc2)nc1-c1ccc(Cl)cc1Cl 19894503 FEKPFOLWWJPYOC-UHFFFAOYSA-N 470.219 7.084 0 40 JKAB COc1ccc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)cc1-c1ccc(CO)o1 20144816 FLMXWMWMVNKCME-UHFFFAOYSA-N 460.324 5.006 0 40 JKAB COc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(F)c(Cl)c3)o2)cc1-c1ccc(CO)o1 20145449 RZHKFVDTYWGLBX-IZZDOVSWSA-N 467.880 6.152 0 40 JKAB O=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1cc(Cl)ccc1Cl 20151990 KEDKKQPWMDGYGD-UHFFFAOYSA-N 455.750 5.526 0 40 JKAB Cc1ccc(SCCNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 20233563 ZTABYOWGZYNHSU-UHFFFAOYSA-N 482.671 5.222 0 40 JKAB O=C(Nc1ccccc1)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20347272 JNPPJZFENAUVGW-UHFFFAOYSA-N 490.607 5.878 0 40 JKAB CN1CCc2c(sc(NC(=O)CCCSc3ccccc3)c2-c2nc3ccccc3s2)C1 20779278 WLHJNWYWBXJUEW-UHFFFAOYSA-N 479.696 6.524 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 21580102 RRNLQBCMVMGCQT-UHFFFAOYSA-N 471.369 5.672 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc3nsnc3c2)cc(-c2nc3ccccc3s2)c1O 21595602 QHMNCOPFTLZYJF-UHFFFAOYSA-N 477.596 5.109 0 40 JKAB COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1nnnn1-c1ccc(C)cc1 22108147 ROVXCJDCOSGXEU-IQLHJDJVSA-N 487.648 5.253 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccc(C)cc2C)cc1 22317449 HHALWNLAVHTNAW-RUZDIDTESA-N 462.615 5.001 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2cccc(C)c2C)cc1 22347590 JIUHCEGEPQVONW-VWLOTQADSA-N 462.615 5.001 0 40 JKAB Cc1ccccc1NC(=S)N[C@@H](C)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182492 DICSQDSHNMSUBB-CYFREDJKSA-N 468.667 5.434 0 40 JKAB Cc1c(NC(=O)c2ccccc2Br)cccc1C(=O)N1CCc2sccc2C1 24865573 YGMUEBKIVQQAOZ-UHFFFAOYSA-N 455.377 5.270 0 40 JKAB CC(=O)c1sc(N2N=C3/C(=C\c4ccccc4Cl)CCC[C@@H]3[C@@H]2c2ccccc2Cl)nc1C 33459512 TVUDQEUXLLGPQC-ZSMOSCQLSA-N 496.463 7.762 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2ccc(C)cc2)c(Cl)c1 33618378 BFVXRCGMDLWPIN-QHCPKHFHSA-N 498.004 5.434 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)Nc2cc(C)cc(C)c2)cc1Cl 33657055 IYIQCGPUBWQPBS-BKUYFWCQSA-N 495.988 5.674 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)c1 34847142 HCGNAGOXSAVQOQ-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1ccc2c(c1)c1ncn(C[C@H](C)c3ccccc3)c(=O)c1n2Cc1ccc(F)cc1Cl 35400840 NFUFJWJKGOXUJO-SFHVURJKSA-N 459.952 6.304 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2ccccc2Br)cc1 40485314 NFUPWSALGVLKIX-QFIPXVFZSA-N 450.332 5.511 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)no2)cc1 46086771 FGCBUHADVAROQJ-UHFFFAOYSA-N 484.578 6.056 0 40 JKAB COc1ccc(Br)cc1C(=O)NCc1ccc(-c2ccc(Br)cc2)o1 57317042 OVCCQPOCSDWWPN-UHFFFAOYSA-N 465.141 5.410 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2cccc(C(C)C)c2)nc2ccsc2c1=O 57488924 YVDSUAVELMHHRO-UHFFFAOYSA-N 467.591 5.749 0 40 JKAB O=C(c1ccc(Br)o1)N1N=C(c2cccs2)C[C@@H]1c1ccc2nccnc2c1 60101637 VUXHDYHWXOENOS-MRXNPFEDSA-N 453.321 5.038 0 40 JKAB CCCNC(=O)N(CCC)C(=O)Nc1c(C)cccc1NC(=O)c1ccc(C(F)(F)F)cc1 66089518 GPYWBYOYGHTLPI-UHFFFAOYSA-N 464.488 5.630 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC(F)F)c(OC)c2)cc1 67197138 BBLMHVXWFGIYKD-GBXCKJPGSA-N 452.457 5.548 0 40 JKAB Cc1c2c(c(C)c3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21 71782674 LNVOPYSKEQAQTG-UHFFFAOYSA-N 458.604 8.278 0 40 JKAB COc1ccccc1[C@H]1CC(=O)Oc2cc3c(c(O)c21)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3 79188413 MYNUBSUOSNTHMV-BKXRIAFESA-N 478.541 5.324 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(Br)c3)C2)cc1 89632067 VJNBGNCVOPIOTJ-JOCHJYFZSA-N 455.377 5.298 0 40 JKAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)ccc1OC(C)C 96113998 GHDBJBMCMDSJAL-JYFHCDHNSA-N 471.509 5.120 0 40 JKAB biogenic COC(=O)C[C@H](c1cccc2ccccc12)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96116263 TTXPXVQSVVYHIM-HSZRJFAPSA-N 466.489 5.719 0 40 JKAB biogenic COc1cc(-c2coc3ccc(OCC(=O)c4ccc(NC(C)=O)cc4)cc23)cc(OC)c1OC 96221668 OLQXSHHGPDNGRC-UHFFFAOYSA-N 475.497 5.346 0 40 JKAB biogenic COC(=O)c1ccc(COc2ccc(/C=C(/CC(=O)O)c3nc4ccccc4s3)cc2OC)cc1 96399874 UICRYFWFKPWZNZ-MOSHPQCFSA-N 489.549 5.686 0 40 JKAB O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccc2c(c1)CCCC2 101094305 TUQTYXDWMXSQPI-UHFFFAOYSA-N 452.576 5.217 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 101155064 JVAPSYWNJQZRSO-ZRBLBEILSA-N 483.351 5.443 0 40 JKAB CSc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 101669051 XAFDVTZFXFYEQN-XPWALMASSA-N 464.974 5.109 0 40 JKAB Cc1sc2nc([C@H](C)OC(=O)c3c4c(nc5ccccc35)/C(=C\c3ccco3)CC4)[nH]c(=O)c2c1C 104305954 ZRUFYLBJWZHBGN-SUCHYCSPSA-N 497.576 6.147 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nn4c(CC)nnc4s3)ccc2C)cc1 107570984 REQICUHQKMOWLA-UHFFFAOYSA-N 494.646 5.029 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)c1ccc(F)cc1 138974148 FSQLEIVFHRHPOC-UHFFFAOYSA-N 454.284 6.387 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 216434688 YGDTVENWVUFQKF-SANMLTNESA-N 488.609 6.054 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222752387 IJQSAABRGROKIH-NDEPHWFRSA-N 474.620 5.397 0 40 JKAB Cc1ccc(N(CC(=O)NCc2cccc3ccccc23)S(=O)(=O)c2ccc(Cl)cc2)cc1 222848500 CUJQYVWPWFIJKE-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 222941396 PPLIYSLYZGLHLS-CQSZACIVSA-N 471.812 5.358 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 223177912 OUNVCZYISBUFMJ-QGZVFWFLSA-N 495.845 5.123 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223253231 SMJBGVVTXROASM-RUZDIDTESA-N 450.667 5.947 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223257774 NLJLMCBSKRIRKV-QFIPXVFZSA-N 459.030 5.366 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1C 223315425 IFPXSWSMILQWGV-IGKIAQTJSA-N 472.629 5.237 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223396411 HWWJEPAPGYLTCN-OAQYLSRUSA-N 475.029 5.012 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)cc1C 223486404 RKVVWDDZUARIGN-HXUWFJFHSA-N 468.594 5.208 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 223641051 SHBKFKDQAANAIE-RUZDIDTESA-N 483.439 5.702 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 223658810 GXWFVCPAYPWIMU-QHCPKHFHSA-N 479.061 5.744 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 223716804 PVUOOPPERZVGAS-FGZHOGPDSA-N 489.428 5.105 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 223774405 AOSBHJLGJNPSAJ-BJKOFHAPSA-N 459.596 6.012 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)c1 224246851 HYLGKXIIINKHDB-ZEQRLZLVSA-N 478.042 6.965 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 224362782 WWFMFWRZWOZKRQ-LJAQVGFWSA-N 488.647 6.048 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3)o2)N1c1ccc(Cl)cc1 224476372 XFJDIPJGBSOONE-PKTZIBPZSA-N 466.393 6.826 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccccc1Cl 224481726 XEWVOVXANHVELN-UHFFFAOYSA-N 468.956 5.419 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)nc1 224487077 MIXVSJJSJYFAGP-XZOQPEGZSA-N 490.430 5.515 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Br)cc1 224615952 JBQCBKZNUYSZNA-INIZCTEOSA-N 497.886 5.278 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224644574 PHLQAMDZKIGCIM-GOSISDBHSA-N 475.054 5.058 0 40 JKAB CC[C@@H](NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1)c1ccc(OC)c(C)c1 224810876 WAEWGCZYKCQUGD-JOCHJYFZSA-N 490.691 5.171 0 40 JKAB CC(C)c1ccc(OCC(=O)NCc2ccccc2CN2CCCCC2)c(Br)c1 224830924 MAXCNSQBAOCNKX-UHFFFAOYSA-N 459.428 5.254 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)Nc1cc(Cl)ccc1Oc1ccccc1 224881063 RPZITMPTTYTRFU-UHFFFAOYSA-N 497.776 7.121 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)S(C)(=O)=O 224891947 FDBWHISOPWEJSW-UHFFFAOYSA-N 492.519 5.421 0 40 JKAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(Cl)cc1)c1ccccc1Oc1ccccc1 224912492 VNCXSLVABBBAAA-UHFFFAOYSA-N 487.021 5.037 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)o2)cc1 224919068 PWWNMJVBHKCIDU-UHFFFAOYSA-N 452.432 6.678 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 224934833 OPOFLIQWYDIDNE-MRXNPFEDSA-N 485.839 5.749 0 40 JKAB COC(=O)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)cc1 224944304 BTUFEFBKPVOEMC-UHFFFAOYSA-N 477.314 5.810 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224970924 CJDLYJYYYKQCSI-HSZRJFAPSA-N 495.516 5.849 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 225248082 PIJMSRVNHWEGIF-NRFANRHFSA-N 451.007 5.046 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 225292257 ILMXYGRNMVIACZ-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1NC(C)=O 225328277 VGBDVZZRQXWPMQ-IZZNHLLZSA-N 484.581 5.486 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 225460711 QNVOWCZADREUHW-AREMUKBSSA-N 481.011 5.578 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 225553311 NQIZKWNZJCSXID-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)ccc1Cl 225645014 SPEGLQFUKZZXNR-HNNXBMFYSA-N 471.812 5.276 0 40 JKAB O=c1sc2cc(S(=O)(=O)N[C@H]3CCCc4ccccc43)ccc2n1Cc1ccc(Cl)cc1 225789372 ZOHLPYXNUYBHEN-NRFANRHFSA-N 485.030 5.121 0 40 JKAB O=C(Nc1ccc(OC2CSC2)cc1)C(Cc1ccccc1)(Cc1ccccc1)c1ccccc1 225944428 YEKDKQXILSTJFD-UHFFFAOYSA-N 479.645 6.543 0 40 JKAB CCN(C(=O)C(F)(F)F)c1cc(C)c2oc(-c3ccc(OC)c(Br)c3)nc2c1 226283722 RRZHQODYVQQVAG-UHFFFAOYSA-N 457.246 5.490 0 40 JKAB CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 245377361 JZFSMVXQUWRSIW-LFGIAVEVSA-N 456.711 7.234 0 40 JKAB biogenic,in-vitro O=C(c1cccc(Cn2ccnc2)c1)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257289047 PWSYONMJBMDPKB-QHCPKHFHSA-N 479.506 5.708 0 40 JKAB O=C(O)c1ccc([C@@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1CCCc1ccccc1 257334553 YGKOPNYIHBQRTO-VWLOTQADSA-N 478.976 5.351 0 40 JKAB CN(Cc1ccccc1)[C@H]1CC[C@H](N(CCc2c[nH]c3ccccc23)Cc2ccccc2F)[C@H]1O 257339746 ZDAKFXZYTRYVNB-DTXPUJKBSA-N 471.620 5.376 0 40 JKAB CCOc1c(Br)cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@H](CC)N32)cc1OC 260753169 BPRMVLIEEKPIBW-GDIGMMSISA-N 462.413 5.231 0 40 JKAB CN(c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 408546882 WSJKFAANSQTKBL-UHFFFAOYSA-N 483.033 5.260 0 40 JKAB Cc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)cc1C 408578269 KOJQUKFITHRVMK-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2)cc1C 408582056 LMRFBKCVFBOOPN-UHFFFAOYSA-N 496.352 6.273 0 40 JKAB Cc1ccc(COc2ccc(CNc3ccc(Br)cc3C)cc2Br)cc1 408611042 PSWDEVAUPHHMFZ-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB Cc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1NC(=O)c1ccccc1 408621751 MCVYFTVOMXPPDI-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Cl)c2)cc1 408623120 OYXOEMWMJFVJHU-UHFFFAOYSA-N 495.384 5.210 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)Sc1nc2ccccc2o1 408634076 OQFTUIZKTSSJLS-MTJSOVHGSA-N 472.349 6.931 0 40 JKAB COc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 408644909 IIBIYRGZFZQUGV-UHFFFAOYSA-N 458.297 5.029 0 40 JKAB C[C@@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CC[C@@H](C)C[C@H]2C1=O 408659176 VSGJVYFYZVQTOH-UGCQDJOBSA-N 487.383 5.043 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)N(C)C5CCCCC5)cc4)cc3)C(=O)[C@H]2C1 408675988 CHAUXSJIJZNEIS-FTJBHMTQSA-N 499.611 5.189 0 40 JKAB Cc1ccc(C)n1N(Cc1ccc(Br)cc1)C(=O)c1ccc(Cl)c(Cl)c1 408685982 QTOVFIMXITYWBJ-UHFFFAOYSA-N 452.179 6.153 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)N1CCCCCC1 408693533 YXXNRFUJONUXGK-UHFFFAOYSA-N 490.931 5.184 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)cc1 408697465 JOFNLYYBDHLZJN-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408704180 KRODPNABBMEQFT-MHZLTWQESA-N 479.045 6.709 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc(-c2cccc3ccccc23)n(-c2ccccc2)n1 408724074 DQSCVTZRGQQVAM-UHFFFAOYSA-N 458.348 7.252 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)c(C)c1 408749371 GHJIDOXPUCTETH-UHFFFAOYSA-N 491.594 5.594 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)sc2c1 408751085 WFXNQWVPOJPOLA-UHFFFAOYSA-N 452.988 6.485 0 40 JKAB C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccccc2)cc1 409003667 UAMQXZNCLWEFMU-NLFFAJNJSA-N 460.574 5.791 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1cccc(F)c1 409007705 QVDZTBGEUXVSRR-JLPGSUDCSA-N 463.530 5.692 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2ccc(C)c(Cl)c2)cc1 409028720 QVCBGICCYDKTQG-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3CC)nnc2-c2ccc(Cl)cc2)cc1 409095077 GQASQXBSUZBOEG-UHFFFAOYSA-N 491.060 6.752 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c(Br)cc1O 409139729 DVHHHAOIOGSNNC-XDHOZWIPSA-N 462.365 5.223 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1CCCc1ccccc1 409145710 RHWXOEUHAGDGFI-BUVRLJJBSA-N 498.431 7.242 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1 409182986 QKKIIIKWQVXXHU-UWOKGBPVSA-N 458.967 5.501 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2C)c1 409381264 LFTHNTMMCWYVES-UHFFFAOYSA-N 498.648 6.255 0 40 JKAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C3CCN(Cc4ccccc4)CC3)CC2)C(=O)N1 643566176 AAJHRFVIPOODRZ-RUZDIDTESA-N 489.704 5.043 0 40 JKAB Cc1cncc(NC(=O)CN2CCCC(C)(C)COc3ccccc3Oc3ncccc3C2)c1 643576246 ZAISJHFVYVJLFC-UHFFFAOYSA-N 460.578 5.217 0 40 JKAB CCN1CCCCCCCN(C(=O)CC[C@H]2CCCO2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583219 KNGSSYUTSIBZHW-HYZYYIOASA-N 484.681 5.591 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1)Nc1cccc(Cl)c1 624704 GEVMSJKUWHVJQI-UHFFFAOYSA-N 471.966 6.072 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cccc(OCC(=O)Nc3ccc(F)cc3)c2)cc1 637797 VMZYCAWPWIFXRN-NDEPHWFRSA-N 497.526 5.623 0 40 JKAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Br)cc4)c3N2)c1 676218 XQCNQWJKGXKCTR-ZWKOTPCHSA-N 495.299 5.567 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 726853 CUWIYHVXVBKDFH-UHFFFAOYSA-N 466.341 5.566 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2ccccc2cc1NS(=O)(=O)c1ccccc1 843775 MMBRGOFXLZCPGQ-UHFFFAOYSA-N 471.365 6.200 0 40 JKAB Brc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2)cc1 1080385 MLIXMOSTTVOKLF-XZOQPEGZSA-N 457.331 5.253 0 40 JKAB CCOc1ccc([C@H](c2cc(CC)sc2NC(=O)c2ccccc2)N2CCN(CC)CC2)cc1 1298694 IYWWDHXCQXUWQY-AREMUKBSSA-N 477.674 5.688 0 40 JKAB Cc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1cccc(Cl)c1 1332125 BYFRWGYKGMCQKZ-XMMPIXPASA-N 474.923 5.604 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)Nc2ccc(Cl)cc2)cc1 1353224 XYWWHJXIQWILIJ-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccco2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 1353927 UCXZMFQPYGBCLC-VWLOTQADSA-N 478.545 5.122 0 40 JKAB Cc1cccc(Cn2cnc3c(NS(=O)(=O)c4cc(Cl)ccc4Cl)c(C)c(C)cc32)c1 1388535 IODFOINJXQXYHE-UHFFFAOYSA-N 474.413 6.117 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc4ccccc34)N2C(=O)CN1Cc1ccccc1F 2104425 UDROQVHJDNPRGO-BHBYDHKZSA-N 489.550 5.345 0 40 JKAB biogenic Cc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccc(C)cc2)cc1 2354510 OVETVANOYBYPJN-UHFFFAOYSA-N 486.641 6.119 0 40 JKAB COc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3c2=O)c1 2404024 WOEUCTNZZQECMG-UHFFFAOYSA-N 490.817 6.485 0 40 JKAB biogenic Nn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1Cl 2421983 CNYPZJHNZFOYKX-UHFFFAOYSA-N 496.729 5.369 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2cc(C)cc(C)c2C)cc1 2425234 ZITXONORLIQGJF-UHFFFAOYSA-N 458.558 5.093 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1 2447302 OOGUDHJZFYYVFT-SFHVURJKSA-N 477.033 6.832 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3Cl)n2Cc2ccco2)cc1 2454127 LRTOGKXMXIOPOP-UHFFFAOYSA-N 497.020 5.808 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4sc5ccccc5c4Cl)c3)nc2c1 2593001 QVWIKGTYWVBDPO-CQSZACIVSA-N 495.431 8.782 0 40 JKAB Cc1nc(Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c2c3c(sc2n1)C[C@H](C)CC3 2636742 QEOWZPJOTJMJCR-HIFRSBDPSA-N 483.688 5.775 0 40 JKAB O=C1c2ccccc2C(=O)N1CCCCSc1ncnc2scc(-c3ccc(Cl)cc3)c12 2679424 KSCPJFNWVREZRE-UHFFFAOYSA-N 480.014 6.180 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccc(Cl)cc2Cl)c1 2684599 ZADFYQOIQYAXGY-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB COc1cccc(N2C(=O)c3cc(Br)ccc3N[C@@H]2c2ccc(Cl)cc2Cl)c1 2747605 KCYXXMQBOIPCPD-FQEVSTJZSA-N 478.173 6.536 0 40 JKAB Cc1nn(C(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)cc2)c(C)c1Br 2756336 DLSNEMBSOOSHHU-UHFFFAOYSA-N 457.221 5.086 0 40 JKAB Cc1cccc(C)c1-n1c(CSc2ccc(F)cc2)nc2c(Cl)cc(Cl)cc2c1=O 3049166 XOCJTHZFJZJGNJ-UHFFFAOYSA-N 459.373 6.741 0 40 JKAB O=C(Nc1ccc(CSc2ccc(Br)cc2)cc1)c1cc(Cl)cc(Cl)c1 3116596 BNMDOEXHHKIDGD-UHFFFAOYSA-N 467.215 7.301 0 40 JKAB O=C(OCC(=O)N1CCCc2ccccc21)c1cc(-c2ccccc2Cl)nc2ccccc12 3216116 HALUDWIIGZJDEN-UHFFFAOYSA-N 456.929 5.691 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccccc4)cs3)c2)c(C)c1 3226319 ALLITCMVBMJWBI-UHFFFAOYSA-N 463.584 5.480 0 40 JKAB CC(C)(C)c1ccc(C=C(C(=O)Nc2ccccc2Cl)C(=O)Nc2ccccc2Cl)cc1 3255670 ZSTANEKDSXFFHQ-UHFFFAOYSA-N 467.396 6.952 0 40 JKAB O=C(CSc1ncccc1C(=O)OCc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCO2 3266534 JIOGRTVJDPIVDC-UHFFFAOYSA-N 491.352 5.205 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 3274726 KTYXPSRPLNCVOX-UHFFFAOYSA-N 458.990 6.282 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)c1ccc(Br)cc1 3285610 IHAGCLXNPZCMJQ-CQSZACIVSA-N 454.349 5.653 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)NC(C)(C)C)nnc2-c2ccc(Br)cc2)cc1 3293729 GNXRQZKDMCTBOX-UHFFFAOYSA-N 489.439 5.102 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2cccc(C)c2)cc1 3311728 CLNVEDLKGYTJFQ-UHFFFAOYSA-N 470.598 5.323 0 40 JKAB Cc1ccc(C)c(-n2c(S[C@H](C)C(=O)c3ccc(F)c(F)c3)nnc2-c2cccc(Cl)c2)c1 3342603 VENWKTFXHRTRGA-MRXNPFEDSA-N 483.971 6.846 0 40 JKAB CCOc1ccc(-c2nc(COC(=O)Cc3cccc(C(F)(F)F)c3)cs2)cc1OC 3344269 LNVSQFHBIZSZSE-UHFFFAOYSA-N 451.466 5.522 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 3353500 ZHKOOPQAAKHGCH-INIZCTEOSA-N 492.988 5.495 0 40 JKAB CC(C)c1ccc(Nc2nnc(S[C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)s2)cc1 3370577 FSGXXUCVJACNIC-VWLOTQADSA-N 484.650 7.603 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)N(C)Cc2cccs2)n1-c1ccccc1 3399561 XTPRURXRCKYBBF-UHFFFAOYSA-N 478.643 5.275 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)nnc1-c1cccs1 3442566 PIDCEVNEGPEBAS-KRWDZBQOSA-N 491.642 5.248 0 40 JKAB CCSc1nnc2c(n1)O[C@@H](c1ccc(OCc3ccccc3)cc1)N(C(C)=O)c1ccccc1-2 3640719 ZMNMQJJTADRAMG-SANMLTNESA-N 484.581 5.674 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl 4122516 MXWBREWOSDNOIO-UHFFFAOYSA-N 457.342 5.632 0 40 JKAB COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(OC(F)(F)F)cc3)ccc(=O)n1C2 4237452 QCOXNDTWPDPUJS-FUHWJXTLSA-N 499.489 5.074 0 40 JKAB biogenic,in-vitro COc1ccc([C@H]2CC(c3c(C)nc4ccc(Br)cc4c3-c3ccccc3)=NN2)cc1 4425165 RCMSVJZMXZSAGD-HSZRJFAPSA-N 472.386 6.420 0 40 JKAB CCc1ccc(NC(=S)N(CCN(CC)CC)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 6134838 CJACRTYYVIWVJI-UHFFFAOYSA-N 464.679 5.248 0 40 JKAB O=C(CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccccc1)c1ccc2c(c1)Cc1ccccc1-2 8416793 ZGAZFVORCKRLMD-ONUIUJJFSA-N 476.557 6.211 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3nc(-c4cc(C)ccc4C)c(C)s3)c3ccccc3n2)s1 8454886 WJESDZBOYZCMKY-UHFFFAOYSA-N 483.662 7.827 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1C 8685289 VKFMALOYCIXIFM-DEOSSOPVSA-N 454.555 5.688 0 40 JKAB aggregator COc1ccc(NC(=O)[C@@H](N[C@H](C)c2ccc(-n3ccnc3)cc2)c2ccccc2)cc1Cl 8710050 LCZQAVYVNVJZFW-CJAUYULYSA-N 460.965 5.565 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)O[C@H](C)C(=O)Nc1cccc2ccccc12 8712832 OVGHVKRYEOEVLV-GOSISDBHSA-N 460.555 5.921 0 40 JKAB COc1cccc(-n2nc(C)c(CCC(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)c2C)c1 8719462 BUEOVLRYBOPVBC-UHFFFAOYSA-N 484.604 5.054 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3n2C)cc1OC 8725257 OPRJRRXANISESD-HXUWFJFHSA-N 492.626 5.122 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 8755893 PELSYULCAUQJKO-GOSISDBHSA-N 461.949 5.298 0 40 JKAB COc1ccc(OC)c(CCNc2nc3c(-c4cccc(C)c4)nnn3c3ccc(Cl)cc23)c1 8757096 YOQHRCADYBEDSK-UHFFFAOYSA-N 473.964 5.578 0 40 JKAB Cc1cc(Sc2cc(C)c(O)c(C(C)(C)c3ccccc3)c2)cc(C(C)(C)c2ccccc2)c1O 8781104 KTCBTPMZCJFHJF-UHFFFAOYSA-N 482.689 8.518 0 40 JKAB CCCC(=O)Nc1ccc(NC(=O)c2cc(Br)cc(Br)c2OC)cc1 8832299 ZUAPGJPQXFUUCM-UHFFFAOYSA-N 470.161 5.211 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 8832984 YXHHAYUDYLXWIN-UHFFFAOYSA-N 491.240 6.166 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2cc(C)ccc2C)CC1=O 8871295 MZADRQUIXLDYGR-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 8898920 APUWFKKXVUDNMZ-UHFFFAOYSA-N 479.388 7.441 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)c1Cl 8899861 GWUKJBDSUAKOCD-UHFFFAOYSA-N 475.759 7.089 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccccc4Cl)cc2)N3)C1 8928004 VWUQGFORYBLXAR-OAQYLSRUSA-N 467.978 5.428 0 40 JKAB Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)c(Cl)c1 9008622 UBIJPCPNFVCINS-IFMALSPDSA-N 474.185 6.998 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccccc1 9076224 URCQKPGJSXGRIT-JOCHJYFZSA-N 498.435 5.567 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1 9101381 PWLYJAZKHMDUPF-UHFFFAOYSA-N 463.484 5.358 0 40 JKAB COc1ccc(-c2nc3c(c(SCc4cccc(F)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116479 RHQUJDJDVMCUAB-UHFFFAOYSA-N 475.545 5.476 0 40 JKAB COCCCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1-c1ccccc1Cl 9120553 CTLSCOQZMWUKMO-UHFFFAOYSA-N 471.051 6.359 0 40 JKAB COc1ccc(-c2csc3ncnc(OCC(=O)N(C)Cc4ccc(Cl)s4)c23)cc1OC 9125408 XDOCEOQAKLHUQQ-UHFFFAOYSA-N 490.006 5.128 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC(C)C)cc4)=NN32)cc1 9129914 RIMIJYAAZMJMMJ-AOYPEHQESA-N 493.401 6.487 0 40 JKAB CCOc1ccccc1Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1 9130887 NNMBDJQMZLFMHA-LJQANCHMSA-N 486.594 5.133 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)o4)=NN32)cc1 9191380 FQJOJXZXRFUSOX-SIKLNZKXSA-N 467.319 5.379 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c(C)c1N1CCCC1=O 9191492 DHFYWFLYZCYHEY-UHFFFAOYSA-N 470.978 5.677 0 40 JKAB CCCCCn1nc(C(=O)Nc2ccc(C(=O)c3c(C)nc4sccn34)cc2)c2ccccc2c1=O 9219903 NUYWNUXRCCLSLR-UHFFFAOYSA-N 499.596 5.088 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cc(Cl)ccc2C)cc1 9236978 LQKAELDPUDCTSE-VXKWHMMOSA-N 492.004 5.313 0 40 JKAB O=C(c1ccccc1Oc1ccccc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3 9273161 GDCWXBNGDAWNNG-UHFFFAOYSA-N 495.560 6.102 0 40 JKAB COc1ccccc1-c1noc(CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)n1 9336728 ONLNYIXSHIZQKW-KRWDZBQOSA-N 483.981 5.128 0 40 JKAB COc1ccc(C(=O)NCc2nnc(SCc3cccc(C)c3)n2CCc2ccccc2)cc1 9390780 UYGYQFZUJYCIQF-UHFFFAOYSA-N 472.614 5.060 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 9408994 JBGLCZGHBCTRTC-SANMLTNESA-N 473.529 5.308 0 40 JKAB Cc1cc(C)c2c(CC(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)coc2c1 9409388 DRMMTMJCRXZSMN-UHFFFAOYSA-N 473.598 5.496 0 40 JKAB O[C@H](COc1ccc(Br)cc1)Cn1c(SCc2ccccc2)nc2ccccc21 9445675 PIONZENTQYBLCN-IBGZPJMESA-N 469.404 5.531 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(-c3cccc(C)c3)nc3c2COC(C)(C)C3)cc1 9448548 VHGKQZBFFNABLD-UHFFFAOYSA-N 463.603 5.433 0 40 JKAB Cc1cc(N2CCN(C(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)CC2)nc(C(C)C)n1 9450052 PWRDSSBYZHAWPU-UHFFFAOYSA-N 467.573 5.193 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)nn4c2C(=O)Nc2cccc(Cl)c2)CCCC3)cc1 9461967 XUDIGVGMUQCEEO-UHFFFAOYSA-N 496.998 6.720 0 40 JKAB Cc1ccsc1CN(C)C(=O)Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 9468767 DJFGGHBQCWUTDV-UHFFFAOYSA-N 482.549 5.077 0 40 JKAB CCCCOC(=O)c1ccc(-n2c(N)c(C(=O)OC[C@H](C)CC)c3nc4ccccc4nc32)cc1 9471635 PZOHBTDICIEGAD-QGZVFWFLSA-N 474.561 5.316 0 40 JKAB CCn1c(S[C@@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)nnc1-c1cccs1 9477707 WRSBIVCNKGPAQJ-OAQYLSRUSA-N 462.600 5.701 0 40 JKAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)C1=O 9494534 ZMTUACSDFLPNMC-SANMLTNESA-N 494.016 5.373 0 40 JKAB CCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3ccccc3C)ccc2c1=O 9532111 HCNPKBXULOEAHA-UHFFFAOYSA-N 459.498 5.618 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1ccc(N2CCOCC2)cc1 9583200 RHRNPNFTAGKSDI-UHFFFAOYSA-N 471.582 5.576 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2ccccc2Cl)cc1 9664269 SCVYVPLYAOIBOG-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB Cc1cc(OCCCC(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)ccc1Cl 9721615 FRYMSYZMFZOJHQ-UHFFFAOYSA-N 475.976 5.273 0 40 JKAB Cc1cc(C)c2nc(N(Cc3ccccc3)C(=O)c3nn(C)c(=O)c4ccccc34)sc2c1 9788831 HZTDTGGQWKVPFZ-UHFFFAOYSA-N 454.555 5.007 0 40 JKAB O=C(CCc1ccccc1)n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1 9847089 OCBPCKMQJQZWAP-UHFFFAOYSA-N 480.399 6.082 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2OCc2ccc(F)cc2)n2ncnc2N1 9892461 OWBCRHFGZJATEX-RUZDIDTESA-N 469.520 5.232 0 40 JKAB COc1cc(NC(=O)c2cccc(Br)c2)c([C@@H](O)c2ccccc2Cl)cc1OC 9972068 FLBGOYBDMNADJN-NRFANRHFSA-N 476.754 5.454 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccccc4OC)cc3n2)cc1 10039389 ZVGLBKMGYZIEED-UHFFFAOYSA-N 494.020 5.552 0 40 JKAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 10041015 XYOXKHUGIAAHJP-RDJXBYSUSA-N 485.628 5.932 0 40 JKAB CCc1ccc(Nc2nc(NCC(=O)Nc3ccccc3OC)nc(Nc3ccc(CC)cc3)n2)cc1 10059920 KGWIJIYTSGBRLY-UHFFFAOYSA-N 497.603 5.543 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc2oc(Cc3ccccc3)nc2c1 10120101 LFEVINYSBJFONR-DHZHZOJOSA-N 489.358 7.637 0 40 JKAB O=C(c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O)N(Cc1ccccc1)Cc1ccccc1 10188111 TVNPWIIOPNDBGX-UHFFFAOYSA-N 477.539 5.427 0 40 JKAB COc1cc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc(Cl)c1OCC(N)=O 10817372 NVGLYCTUPNCIJX-UHFFFAOYSA-N 493.972 5.256 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 11026003 ZVXHXFWDGWNUDM-UHFFFAOYSA-N 485.590 6.016 0 40 JKAB CCn1ncc2c(C(=O)Nc3nc(-c4ccc(NC(C)=O)cc4)cs3)cc(-c3cccs3)nc21 11478533 AJMMHARFODUZLZ-UHFFFAOYSA-N 488.598 5.514 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)c(C)oc2c1 11865722 WKATXGXTDGZQAS-CMJOXMDJSA-N 483.536 5.752 0 40 JKAB biogenic FC(F)(F)c1cccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CCc2ccccc2)c1 12376368 QCFBRCNZOWYIBP-FAJYDZGRSA-N 458.936 7.364 0 40 JKAB CCCCc1ccc2c(c1)OCCOCCOc1cc(CCCC)ccc1OCCOCCO2 12410964 GFFCZZZMPOCOQD-UHFFFAOYSA-N 472.622 5.634 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C1CCCCC1 12413577 YTOHZXUOFMCXOC-UHFFFAOYSA-N 450.608 5.752 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 12437237 KYTMFSXSLZTTFD-IAPPQJPRSA-N 461.005 7.541 0 40 JKAB COc1cc(/C=C/c2ccc3ccccc3n2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 12546992 ZIJIZTOMMPTIRC-FMIVXFBMSA-N 478.470 6.450 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)Nc1ccnn1C1CCCC1 12567595 NRBVWJWESLHZAE-UHFFFAOYSA-N 470.668 5.478 0 40 JKAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCc2ccc(C(C)(C)C)cc2)c1 12644614 QHNHLDWDZJDIKI-LJQANCHMSA-N 463.599 5.481 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)nnc2-c2ccccc2Cl)cc1 12651710 QFADGKLLKILVID-IUKKYPGJSA-N 499.080 6.019 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=O)Nc3ccc(Cl)cc3)cc2c1 12706639 GSJPOETZIIITRI-UHFFFAOYSA-N 469.029 5.510 0 40 JKAB CCOc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1 13026417 OHMYSWTZBBEMTQ-SANMLTNESA-N 492.572 5.142 0 40 JKAB O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(CCc1ccccc1)c1nc2ccccc2s1 13095914 LQINAXRELWAARO-UHFFFAOYSA-N 458.970 7.099 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@H](C)OC(=O)c3ccc(OC(F)F)c(OC)c3)n2)cc1 13096587 HVUZFUKVUYFNED-ZDUSSCGKSA-N 476.501 5.167 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1 13098387 BPQKUSWUICZDPY-UHFFFAOYSA-N 497.450 7.185 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2ccccc2Oc2ccccc2)cc1 13129101 RNXSKLKGRVJDEJ-UHFFFAOYSA-N 476.601 7.759 0 40 JKAB c1ccc(CN2CCC(Nc3nc(-c4cccnc4)nc4scc(-c5ccccc5)c34)CC2)cc1 13131570 KFMCCHCQABBFRN-UHFFFAOYSA-N 477.637 6.497 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13497602 TTZWTMHOSSOHEM-DEOSSOPVSA-N 452.576 5.034 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2ccccn2)cc1 13502329 CDKACERFRZGVNC-SANMLTNESA-N 475.564 5.062 0 40 JKAB CCCCc1nc2cc(NC(=O)c3ccccc3)c(C)nc2n1Cc1cccc(C(F)(F)F)c1 13512812 ZUCITOUOMGGUSU-UHFFFAOYSA-N 466.507 6.402 0 40 JKAB CC(C)c1ccc(CN(C(=O)c2sc3cccc(Cl)c3c2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 13514618 HMXUDTRRRSMNCP-QGZVFWFLSA-N 496.481 6.161 0 40 JKAB CCN(Cc1ccccc1)[C@@H](c1cccc(C(F)(F)F)c1)c1nnnn1CCc1ccccc1 13561787 KXRULTROXFBIFC-DEOSSOPVSA-N 465.523 5.546 0 40 JKAB COc1ccccc1[C@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)COc1ccc(Cl)cc1Cl 13770001 AKIVTMSWXDDPBD-PUZWTLIVSA-N 464.389 5.276 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2CC)cc1 13871535 CZMNMFADVSOSJD-CQSZACIVSA-N 479.433 6.038 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(Cc2ccc(C)cc2)c1-c1ccc(OC)c(OC)c1 13960457 GXVBUVDNHUZDET-UHFFFAOYSA-N 472.585 6.171 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nnc(C3CC3)n2Cc2ccccc2)cs1 14069016 WQZFPRIWOURJPC-UHFFFAOYSA-N 489.670 6.254 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1OCc1ccccc1F 14132096 BSFWQGCGADSMHL-JVWAILMASA-N 499.563 6.803 0 40 JKAB CCOc1ccc(-c2nc(CSc3nn(-c4ccccc4)c(=S)s3)cs2)cc1OC 14199420 ZVHBXGKRUUJHKM-UHFFFAOYSA-N 473.670 6.486 0 40 JKAB Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1 14274517 ROYWOPROBILHEY-CSKARUKUSA-N 475.353 5.786 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1cccc2c(Cl)cccc12 14291041 VORDLXLCEVALEO-UHFFFAOYSA-N 490.434 6.721 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)CCc1ncc(-c3ccc(C)cc3)o1)oc1ccccc12 14706846 HUZFLNKWLUXMES-GOSISDBHSA-N 498.535 6.061 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 14980286 HFGSQOYIOKBQOW-LFSPCLDBSA-N 472.710 6.060 0 40 JKAB biogenic,in-vitro Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)c1C 15022116 HIEPFFXXDPBTDO-UHFFFAOYSA-N 489.666 5.733 0 40 JKAB O=C(CSc1ccccc1C(=O)NCCc1ccc(C(F)(F)F)cc1)NCC1CCCCC1 15651130 SNMADAPEXNNCDD-UHFFFAOYSA-N 478.580 5.467 0 40 JKAB CCC(CC)C(=O)Nc1ccc2nc(SCc3cc(=O)c4cccc(Cl)c4[nH]3)sc2c1 15865299 GJTFBQHQSZNAAP-UHFFFAOYSA-N 472.035 6.458 0 40 JKAB CCc1ccccc1NC(=O)c1cc(-c2cccc(OC)c2)nc2c(C)cc(Br)cc12 15946815 BXWNQRHWUPFMEB-UHFFFAOYSA-N 475.386 6.796 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](c2ccc(Br)cc2)N2Cc4ccccc4C[C@H]32)cc1 15987466 IHCCNYSQNVISOB-VPBXCIAMSA-N 487.397 5.045 0 40 JKAB Cc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)c(Br)c1 16284641 ONDZVDGRHCPXBY-STZFKDTASA-N 469.766 5.821 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cccc(F)c1 16386273 SJLANARGXACTPX-UHFFFAOYSA-N 470.323 5.523 0 40 JKAB CN(Cc1ccccc1)c1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1 16768344 ONWVXZCBCFBLMI-UHFFFAOYSA-N 458.487 6.743 0 40 JKAB Cc1ccc(NC(=O)Nc2nnc(COc3ccc(C(C)(C)c4ccccc4)cc3)s2)cc1 17044883 MTHLSJDQJVGDJQ-UHFFFAOYSA-N 458.587 6.395 0 40 JKAB CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 18031680 ILOGOOOAUQKWMJ-ZRBLBEILSA-N 477.358 5.063 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1 20100723 ZPGZRDIVRKFJOT-ZRDIBKRKSA-N 490.346 7.417 0 40 JKAB O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(-c2cccc(C(F)(F)F)c2)o1 20140277 AGGAVUSCXDBAKV-UHFFFAOYSA-N 461.823 6.623 0 40 JKAB COc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1-c1ccc(CO)o1 20152449 SFSJXEVSRZTRCV-UHFFFAOYSA-N 482.945 5.488 0 40 JKAB Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(N[C@H](C)c2ccccc2)c2ccccc23)c(C)c1 20355998 KNRZQWPJLQUIPH-LJQANCHMSA-N 471.586 5.209 0 40 JKAB Cc1ccccc1-c1nc(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)cs1 20419157 IPRAUGXTCOYCGE-QGZVFWFLSA-N 454.646 5.910 0 40 JKAB CCC(C)(C)Oc1ccc(CCCCNC(=O)c2cccnc2Cl)c(OC(C)(C)CC)c1 20573144 GIOIYTIASCMHEW-UHFFFAOYSA-N 461.046 6.623 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1 20610856 IMILCSLPVSGPRM-OAHLLOKOSA-N 450.926 5.512 0 40 JKAB Cc1cccc(NC(=O)[C@H](C)SC2=Nc3ccccc3C3=N[C@@H](c4ccccc4)C(=O)N23)c1C 21937450 JHFOXKCYPFVNIA-MBSDFSHPSA-N 468.582 5.395 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccc(C(C)C)cc2)cc1 22275745 UVYWBCBRCOANBU-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)Cc4ccc(Cl)cc4)cc3n2)cc1 22535123 LFLWKBMRJCHIKN-UHFFFAOYSA-N 453.373 6.251 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CCN(Cc1ccccc1)C2 23153739 YDFZPGQTAGHAEN-UHFFFAOYSA-N 474.504 5.364 0 40 JKAB O=C(CCn1c(CN2CCN(C/C=C\c3ccccc3)CC2)nc2ccccc21)c1ccccc1 23477236 VIAYOUBFHWUVLW-XFXZXTDPSA-N 464.613 5.140 0 40 JKAB CCc1sc(-c2nnc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)o2)cc1C 23989494 PIDVFJCHRAHSEF-UHFFFAOYSA-N 479.656 6.330 0 40 JKAB O=C1C2=C(C(c3ccc(Cl)cc3)=NCCN2)[C@H](c2ccc(Br)cc2)N1c1ccccc1 25173430 SZPVYFHTFGYMLF-DEOSSOPVSA-N 492.804 5.537 0 40 JKAB COc1ccc(-n2c(/C=C/c3ccc(OC(F)F)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 25422963 VWQZXJXSMMRIDY-OVCLIPMQSA-N 480.536 6.106 0 40 JKAB COc1ccc(OC)c(-c2csc(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccs3)n2)c1 28061419 QPVPQUQZUIJXFF-NRFANRHFSA-N 465.575 6.384 0 40 JKAB COC(=O)c1c(-c2cccs2)csc1NC(=O)c1cc2cc(Br)ccc2oc1=O 28540235 HVBRVHUXDYRSGC-UHFFFAOYSA-N 490.356 5.384 0 40 JKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1cccc(C(=O)Nc2ccc3c4c(cccc24)CC3)c1 30836264 AOYFGAKZDBQVKY-UHFFFAOYSA-N 468.556 6.695 0 40 JKAB CC(C)Oc1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 30870505 LDFLTBLUKVEVAW-MUUNZHRXSA-N 474.626 5.221 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 32095634 YCMOQDCIWCQKSE-IZZNHLLZSA-N 477.967 5.493 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32115322 XSNHDWVMTUUWRB-UHFFFAOYSA-N 464.855 6.841 0 40 JKAB Cc1nc(NC(=O)c2ccccc2SC[C@@H]2CCCO2)sc1-c1nccn1C(F)F 32899775 BZWYWRFTDCCCHN-ZDUSSCGKSA-N 450.536 5.234 0 40 JKAB COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)cc4)sc3c2)c1 33000505 KNCMNNMGLDQPLF-UHFFFAOYSA-N 463.584 5.596 0 40 JKAB Cc1ccc(-c2noc(CSc3ccc(-c4ccc(Br)cc4)nn3)n2)cc1C 33022049 AKWLHPJQTFDHII-UHFFFAOYSA-N 453.365 5.865 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2nc(S[C@@H](C)C(=O)Nc3cc(C)ccc3C)cc(C)c2c1 33087790 OKIOEVCOCKZCCU-IBGZPJMESA-N 485.675 5.310 0 40 JKAB O=C(Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1sc2cc(Cl)ccc2c1Cl 33652011 KOVOILGCAQOTQB-UHFFFAOYSA-N 473.772 6.848 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1sc2cc(Cl)ccc2c1Cl 33763911 PSVLLZMOPXCENY-UHFFFAOYSA-N 483.751 7.007 0 40 JKAB COc1cc(C(=O)Nc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(C)cc1 34764948 IGKXYSHIRBTAEF-UHFFFAOYSA-N 450.749 6.795 0 40 JKAB CC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNc3ccc(OC(F)(F)F)cc3)cc12 35533901 XTLALMOJQGRFII-UHFFFAOYSA-N 490.913 6.175 0 40 JKAB CC(=O)C(C(C)=O)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@@H](c3ccccc3)[C@H]3CCCC[C@]31N=2 36003868 POEVUWKCELIZDE-PYYUSEHKSA-N 474.604 5.180 0 40 JKAB CCOc1ccc(C2=NN3[C@H](c4cc(OC)c(OC)c(OC)c4)Oc4c(OC)cccc4[C@H]3C2)cc1 36352253 OIFJLICYMQHUOA-DFHRPNOPSA-N 490.556 5.362 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4cnn(Cc5ccc(Cl)cc5)c4)c23)cc1 36618949 OHTJUBZGHZFKQI-UHFFFAOYSA-N 499.958 5.926 0 40 JKAB O=C(Nc1c(F)cccc1F)N1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1 38543028 NZMKAOAFTXGIHD-UHFFFAOYSA-N 476.527 5.838 0 40 JKAB COc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1OCc1cscn1 40068050 QTLMETQRGHAITR-UHFFFAOYSA-N 465.600 5.360 0 40 JKAB CCOC(=O)C[C@H](c1ccccc1)C1CCN(C(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)CC1 40139134 YGWLNGAUKYPHQC-XMMPIXPASA-N 480.605 5.623 0 40 JKAB COc1ccccc1OCC(=O)Nc1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1 40155237 BTPLWCTWYFTDSA-UHFFFAOYSA-N 480.564 5.873 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccc(Cl)c(Cl)c3)n2-c2ccc(C)cc2)cc1 44086595 IVTLQORDPKXEMF-UHFFFAOYSA-N 482.436 7.194 0 40 JKAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 45992803 PQUPAWBUCCNQHI-UHFFFAOYSA-N 479.579 6.103 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cn(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)cn1 49421988 UYUMAPXTSCRKFJ-UHFFFAOYSA-N 462.912 5.537 0 40 JKAB Cc1c(C(=O)O)sc2nc(SCC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nc(O)c12 54138217 PIQCYFCHMKWRJI-UHFFFAOYSA-N 488.631 5.679 0 40 JKAB CCCCN1CN(c2nc3ccc(OCC)cc3s2)CN(c2nc3ccc(OCC)cc3s2)C1 54172790 AXSCBJKCLZTULP-UHFFFAOYSA-N 497.690 6.005 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 59195239 ZGDWOVWLUBIRKC-NDENLUEZSA-N 465.864 5.442 0 40 JKAB Cc1ccc(C)c(Nc2nc(N(Cc3ccc(F)cc3)C[C@@H]3CCCO3)nc3nccnc23)c1 61997298 BCCDTFXQHLAKMD-NRFANRHFSA-N 458.541 5.105 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)c(C)c1 67689381 OBIDPMNGXKOOHD-UHFFFAOYSA-N 478.017 5.754 0 40 JKAB CCc1c(-c2ccc(F)cc2)nn2c1N[C@H](c1ccc(Cl)cc1)[C@H](c1ccccc1)[C@]2(O)C(=O)O 72332348 BUTZQISUUIVKIG-LLGBQNBKSA-N 491.950 5.585 0 40 JKAB Cc1ccc2c(-c3cc4c(CN5CCN(c6ccccc6)CC5)cnc(C)c4o3)cc(=O)oc2c1C 95476870 HQDXUKUNIBBNLF-UHFFFAOYSA-N 479.580 5.849 0 40 JKAB COc1cc(C(C)=O)ccc1COc1ccc(/C=C2/N=C(c3cccc(C)c3)OC2=O)cc1OC 97987507 SNEOCNXOCABOIE-YDZHTSKRSA-N 471.509 5.138 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCCC1 100579188 OLMYRBNIZDKDSC-CHWSQXEVSA-N 477.712 5.195 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccc(F)cc3)c3ccc(F)cc3)[C@H]2C(=O)N1c1cc(F)cc(F)c1 101003560 AQTLSYSIEVDHAD-CNXCYTMISA-N 475.441 5.667 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1 101252828 DLMAWDOBBYYXGS-VABKMULXSA-N 482.458 5.155 0 40 JKAB CC(C)Oc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1 102374642 UJIFMBJYTAHGBE-QHCPKHFHSA-N 472.507 6.829 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccc(O)cc4)CC3=Nc3onc(C)c32)c(OC)c1OC 102732215 YTYDTLNYYGHYBS-IVZQSRNASA-N 462.502 5.322 0 40 JKAB COC(=O)c1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 102862341 JJYGSRGHURINMO-HHHXNRCGSA-N 480.564 6.580 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)cc12 103098045 IPWURHCDMDNOIY-CJAUYULYSA-N 469.582 5.119 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)[C@@H]1C[C@H]2CC[C@H]1C2 108924842 OAWGIORAXWUGLV-XLPNERPQSA-N 467.418 5.349 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 140002776 LUBMFIHWEIJPTJ-UHFFFAOYSA-N 487.065 5.521 0 40 JKAB Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)o2)c1 216034972 JIVIAALPMGYSSL-UHFFFAOYSA-N 462.369 5.067 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 222506167 OKLSKUJNHIUJFV-LJQANCHMSA-N 471.812 5.358 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 222725428 BLFZRQKUGPATES-RUZDIDTESA-N 499.438 5.375 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2ccc(Cl)cc2)cc1 222842205 SDZLVUFNZRGPGN-UHFFFAOYSA-N 495.000 5.014 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 223089581 QOZKYTJMHKJSFK-FQEVSTJZSA-N 461.071 5.854 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 223312002 WBHFSQDCMNQSQV-JOCHJYFZSA-N 481.058 5.107 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 223312623 QZFSEXTXZDDCRW-LVXARBLLSA-N 463.021 5.437 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 223402339 XAFZQFFIYHEGFF-QFIPXVFZSA-N 459.030 5.564 0 40 JKAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223435655 RJVXKHGLDDEOEN-MHZLTWQESA-N 488.971 5.398 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223747350 DSZHSBZTLDLGMT-RBISFHTESA-N 490.619 5.322 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3ccccc3C(C)C)cc2C)cc1 223773489 WKCVELTVUDOFSK-UHFFFAOYSA-N 466.603 5.036 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1 223933697 DMIBQYGKMJJEEJ-HNNXBMFYSA-N 483.859 5.138 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224213485 IIFHHLKBPFXQCM-NDEPHWFRSA-N 486.656 5.545 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1C 224279265 BPLRRPRBFZVMTR-BJKOFHAPSA-N 460.006 5.715 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4ccc5ccccc5c4)c3)ccc2s1 224320261 MPHVSRAUFQJBIF-UHFFFAOYSA-N 497.572 6.681 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)ccc1Cl 224410182 BGIPPWFUDSDPBL-ZEQRLZLVSA-N 462.981 6.150 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2ccco2)N1c1ccc(Br)cc1 224491125 UFYFOHKYBDBAPE-YADHBBJMSA-N 479.403 5.464 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 224565212 BUNJOVPRDRONJH-HSZRJFAPSA-N 477.432 5.411 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)c1 224701221 CLSYGOWLHIRJMC-AMCKHAKVSA-N 460.599 5.554 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 224704925 MZHYXVREKZXGKB-JOCHJYFZSA-N 481.489 5.806 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)c(OC)c1 224803524 RTEWVVBRCYBJRA-SXOMAYOGSA-N 490.673 6.199 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224841841 CNILBRVAQDFKOE-LJAQVGFWSA-N 470.657 5.655 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cccc(I)c1 224963437 JLWKUYXPUWILSS-UHFFFAOYSA-N 457.355 6.011 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1Cl 224969443 OBMBHQNKYUHUMR-BJKOFHAPSA-N 479.964 6.320 0 40 JKAB COc1ccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224969664 VXESXWUPMWNNPX-HXUWFJFHSA-N 487.040 5.374 0 40 JKAB Cc1ccc([C@H](NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c2ccccc2)c(C)c1 225004752 GJLWLXJSVHKKGU-MIKFSWKUSA-N 466.606 6.042 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 225315588 YVXTZXZBYJANTD-MUUNZHRXSA-N 488.697 6.034 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 225324726 SOLOKLZQZRQNQY-XMMPIXPASA-N 475.004 5.287 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 225338756 XXCVNPDHGXSOGF-INIZCTEOSA-N 493.412 5.075 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 225588083 FFYZBXLNOKZAGJ-VGOFRKELSA-N 481.489 5.949 0 40 JKAB COc1cc(C)c(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1C(C)C 225597339 OMCZBEMWJCOJBY-UHFFFAOYSA-N 462.464 5.646 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(Cl)c1 225632948 PNVQHAJCZLWXAY-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)c2cccnc12 225871123 QWMOBYBFWGRYHB-UHFFFAOYSA-N 471.428 7.417 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)Cc2ccccc2)c1 225937482 BWJFWXVJJIMVNN-UHFFFAOYSA-N 476.520 5.152 0 40 JKAB C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225984178 VIDCGGULKBBYOU-GOSISDBHSA-N 491.627 6.063 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12 229633839 HJEHXQVXTICLLY-RMBNGAEESA-N 482.605 5.462 0 40 JKAB O=C(c1cccnc1-c1cncs1)N1CCCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257253045 JXJPELPEKWVTCK-FQEVSTJZSA-N 464.978 5.805 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3ccc(-c4scnc4C)nc3)o2)c1 257268438 MLRTXWOOSJCNOC-HSZRJFAPSA-N 474.586 5.468 0 40 JKAB COc1ccccc1NC(=O)c1cc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3nc2s1 257287050 POHLKJNTIKFUQH-UHFFFAOYSA-N 456.571 6.194 0 40 JKAB CCc1cccc(C)c1N(Cc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1)S(C)(=O)=O 260842674 PROZFNQTIIJXMO-NRFANRHFSA-N 464.631 5.057 0 40 JKAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1ccc3c(c1)oc1ccccc13)O2 260853492 ZANPETVJSCHPQW-HHHXNRCGSA-N 498.560 5.489 0 40 JKAB O=C(Oc1c(Br)cc(Br)cc1/C=C/[N+](=O)[O-])c1ccc(Cl)cc1 408535687 OKXKMWXHLSIOTN-AATRIKPKSA-N 461.493 5.332 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408554656 DBNNCVSYSYIPMI-KRWDZBQOSA-N 496.938 5.551 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccccc1F 408555627 GQRMPPRVQIXXIY-DEOSSOPVSA-N 457.954 6.235 0 40 JKAB COc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCc1cccc2ccccc12 408603882 DIRMCBKXWTVMAH-UHFFFAOYSA-N 492.369 6.500 0 40 JKAB O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)N(Cc1ccccc1)Cc1ccccc1 408626096 LUADVWZXRBMKKR-UHFFFAOYSA-N 468.578 5.091 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C(=O)O)o2)c1 408631459 DXPHQJBWOBAIDA-NDENLUEZSA-N 484.917 5.885 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(F)cc3)cc2)cc1 408663912 IBKUECSLEXGGKA-UHFFFAOYSA-N 464.493 5.217 0 40 JKAB Cc1cc(NC(=O)COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)c2ccccc2)cc(C)c1Br 408667297 VIADPSWGNXDDNZ-MOXQZVSFSA-N 484.390 5.093 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc(C)cc5)cc4)cc3)C(=O)[C@@H]2C1 408688785 XNFFUZKBUYLQCU-IZZNHLLZSA-N 493.563 5.345 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(C)c(Cl)c3)nn2-c2ccc(Cl)c(Cl)c2)c1 408697814 JUPNMEIBJWCQDI-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB COc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nc2-c2ccccc2)cc1 408698724 RXIHSCZNPSSTTR-UHFFFAOYSA-N 489.531 5.650 0 40 JKAB CCN(c1ccc(C(=O)Nc2c(C)cccc2C)cc1)S(=O)(=O)c1ccc(SC)cc1 408701792 FVDMCUSRHUFXGJ-UHFFFAOYSA-N 454.617 5.493 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4cccc5ccccc45)c(OC)c3)S2)cc1 408774311 ZCXBKESVYSLLEF-JLKMOJGBSA-N 496.632 6.589 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1 408816883 VKJDXUKKTZODHH-UHFFFAOYSA-N 480.780 6.678 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c(Br)cc1O[C@@H](C)CC 408901659 GZYIPBYFHIXRDQ-PVGUKEHMSA-N 476.392 6.266 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(CC)(c4ccccc43)[C@@H]2C1=O 408919110 STGZWALOSDJPQM-AYQSDIEASA-N 465.549 5.249 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 409003423 FZXMLLRMNALTSV-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)cc1 409020209 ZVJBPLQKHJONQB-UHFFFAOYSA-N 482.389 5.518 0 40 JKAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1Cl 409100786 VDYCEJVDQUBEAK-UHFFFAOYSA-N 479.831 5.426 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(OCC)c2)c2ccccc21 409118331 PYKRATWWUSXUCY-HMAPJEAMSA-N 465.952 6.754 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(C)cc4C)C3=O)o2)cc1 409176555 RCJOQMPCXQOHSR-BKUYFWCQSA-N 478.595 6.031 0 40 JKAB CCC(=O)Nc1cc(OC)c(C(=O)O[C@H](C(=O)c2ccccc2)c2ccccc2)cc1Cl 409182622 NLWDIMFUKVCGDV-DEOSSOPVSA-N 451.906 5.478 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(C)cc2C)cc1 409301064 CRRBGIFUKUXEHT-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCn1c(SCc2ccccc2Cl)nnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C 409364246 WJUATHHURDOCPP-IBGZPJMESA-N 497.879 6.678 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1ccccc1Cl 409375407 KJWCPGXEILSZSG-JOCHJYFZSA-N 483.977 5.125 0 40 JKAB COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NC[C@H]3Cc4ccccc4O3)ccc2c1 1547205806 KKOXPAGBNLZJBC-HSZRJFAPSA-N 495.531 5.186 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1 650907 QXTLSUZROSOIKH-UHFFFAOYSA-N 489.620 5.679 0 40 JKAB COc1ccc(C(=O)N(Cc2ccco2)c2nc(-c3cc(OC)ccc3OC)cs2)cc1 881132 SRPWBNMMSKYABX-UHFFFAOYSA-N 450.516 5.276 0 40 JKAB Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 888040 QXNKGVHSAGUMHC-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2-c2ccccc2)c1 888152 STZAPSICVOJLTD-UHFFFAOYSA-N 497.546 5.937 0 40 JKAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccccc1 891456 BAIMHHLMAMTBPQ-UHFFFAOYSA-N 485.609 5.049 0 40 JKAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)cc1 1099443 JLGZMORSPYPOEP-HXUWFJFHSA-N 498.670 5.479 0 40 JKAB COc1cc(CNc2cc(-c3ccccc3)nc3cc(-c4cccc(C)c4)nn23)cc(OC)c1OC 1341353 LXUBEXOMMJCTPY-UHFFFAOYSA-N 480.568 6.010 0 40 JKAB CC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3cc(Cl)ccc3C)[nH]c(=O)c21 1407732 AHBKQFVTWMTIOI-DEOSSOPVSA-N 453.995 5.353 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(OCc2ccc(C)cc2)cc1 1418618 IXLKNYORRHRTLI-SANMLTNESA-N 466.541 5.155 0 40 JKAB COc1ccccc1C(=O)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 1771722 OZEXMFOAFMDXDZ-UHFFFAOYSA-N 464.473 6.480 0 40 JKAB biogenic O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)Nc1ncc(Cc2cccc(Cl)c2)s1 1793428 JLMPQBMOXPSLMP-PKNBQFBNSA-N 499.817 7.062 0 40 JKAB COc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)ccc1OCc1ccc(Cl)cc1 2095109 WQLLNCUUWGGKHE-QPPBQGQZSA-N 462.933 5.097 0 40 JKAB biogenic CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 2145027 AFIVITQAIWQBSK-UHFFFAOYSA-N 454.979 6.438 0 40 JKAB Clc1cccc(N2CCN(c3nc(Cl)nc(N(c4ccccc4)c4ccccc4)n3)CC2)c1 2189260 AIISBGMZHCPNRJ-UHFFFAOYSA-N 477.399 5.975 0 40 JKAB CCCNC(=O)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccc(OC)cc1 2324104 QTVDOBXGFJAHIP-QNGOZBTKSA-N 472.463 5.271 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(Cl)cc3)sc2c1 2325293 HXYVCQFVFDRUCV-OAQYLSRUSA-N 474.925 5.815 0 40 JKAB CCCCCSc1nnc2n(CCCCC)c3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3 2438574 LEHPHDZMHSVTEL-UHFFFAOYSA-N 464.679 6.398 0 40 JKAB CCOc1ccc2nc(COC(=O)c3ccc(C(C)(C)C)cc3)c(C(=O)c3ccccc3)[n+]([O-])c2c1 2450067 XPNQDAKSTAHROK-UHFFFAOYSA-N 484.552 5.152 0 40 JKAB CC[C@@H](C)c1ccc(C(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 2643428 HKJHGXNGVGNXJY-MRXNPFEDSA-N 456.464 6.397 0 40 JKAB O=C(OCc1csc(-c2ccccc2)n1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 2659882 QZOIXMKSURKALF-UHFFFAOYSA-N 486.521 5.246 0 40 JKAB CCOC(=O)C1CCN([C@H](c2ccccc2Cl)c2c(NC(C)=O)sc3c2CCCC3)CC1 2700653 WZRZFGMAILUCHK-HSZRJFAPSA-N 475.054 5.603 0 40 JKAB Cc1nn(C(C)(C)C)c(OC(=O)c2cc(Br)ccc2Cl)c1Sc1ccccc1 2713914 USODMBXUWZHIQP-UHFFFAOYSA-N 479.827 6.733 0 40 JKAB O=C1CN(C(=O)c2cccc3ccccc23)[C@H](c2ccc(F)cc2)c2cc(Br)ccc2N1 2724461 QEPBQKXSLFJXGD-RUZDIDTESA-N 489.344 5.925 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)nnc2-c2ccccc2)cc1C 3294305 DWHZDIQWJROSGF-UHFFFAOYSA-N 496.636 6.586 0 40 JKAB COc1ccccc1CNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 3346897 HXPFNCBRQRLDLJ-UHFFFAOYSA-N 486.641 5.649 0 40 JKAB Cc1cccc(C)c1N(C(=O)CCNC(=O)c1ccccc1Cl)c1nc2ccccc2s1 3395197 YKUZIAHYDGRQOL-UHFFFAOYSA-N 463.990 6.051 0 40 JKAB C[C@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3443056 LPNWHSLMSWJWCC-NSHDSACASA-N 494.856 7.438 0 40 JKAB CCCn1cc(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)c2ccccc21 3582003 BRPGBEIYMAKJQH-UHFFFAOYSA-N 470.660 6.289 0 40 JKAB CC[C@](C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)Cc1c[nH]c2ccccc12 4128254 XKBHBMRHTXTDHO-AREMUKBSSA-N 451.636 5.418 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C 4273370 WCGUUGGRBIKTOS-MJWBDTBQSA-N 456.711 7.090 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccccc2)c1 6442701 HPWRWTVKCRUEGE-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB CCCCc1ccc(-c2c(C)sc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2C(=O)OCC)cc1 8454513 MZNLSHXNNFPMND-UHFFFAOYSA-N 493.713 7.788 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 8586349 XQXVDEXQMHZCFQ-HSZRJFAPSA-N 494.665 5.273 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)c3)nc2c1 8591152 PABZIYAMUIPHNP-UHFFFAOYSA-N 479.374 6.616 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(Cl)cc2)cc1 8715779 OTBBPZXTQQRSOR-VWLOTQADSA-N 471.944 5.965 0 40 JKAB CCc1ccc(OCCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8756104 LVNQWDHBRJGXBT-QFIPXVFZSA-N 471.576 6.118 0 40 JKAB CCOc1ccc(-c2nnc(SCc3cccc(Cl)c3Cl)n2-c2ccccc2)cc1 8815613 DXXJNRCETDXMCZ-UHFFFAOYSA-N 456.398 6.932 0 40 JKAB COc1ccccc1OCc1c(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)oc2ccccc12 8818932 BPRMXUNBNROCBC-UHFFFAOYSA-N 488.540 6.459 0 40 JKAB Cc1ccc(C)c(-n2c(N)c(C(=O)NCc3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 8836630 QJCKOJPNXKSDDY-UHFFFAOYSA-N 455.949 5.356 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1 8845299 WJVKJKPDAOSSEO-NDEPHWFRSA-N 467.569 5.749 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2cccc(C)c2C)CC1=O 8871353 WDZGSGRWDJXOOO-XMMPIXPASA-N 497.639 6.432 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)COc1ccc(Cl)cc1)CC2 8878367 JWBPXBIMQCJTMP-RUZDIDTESA-N 496.003 5.558 0 40 JKAB COC(=O)c1ccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)cc1 8926684 GNHDTFUZAQFIQB-UHFFFAOYSA-N 494.551 5.053 0 40 JKAB COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2ccccc2Cl)c1C 9059270 JGNTXIIFKPONCQ-UHFFFAOYSA-N 487.021 5.904 0 40 JKAB O=C(CSc1nnc(C(c2ccccc2)c2ccccc2)o1)Nc1cc(Cl)ccc1Cl 9199948 KNGXGMMWGLNLDS-UHFFFAOYSA-N 470.381 6.287 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccccc5C)nc4c32)cc1OC 9210328 FPIPJEUCXYNKIA-HSZRJFAPSA-N 466.497 5.108 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9237152 NRBSUICYDZMRCI-SFTDATJTSA-N 461.978 5.305 0 40 JKAB CCOc1ccc2nc(N(Cc3cccnc3)C(=O)C(c3ccccc3)c3ccccc3)sc2c1 9241651 ZYPVNXJYYOTAJM-UHFFFAOYSA-N 479.605 6.455 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(SC)cc2)c1 9281759 ZUKVWTLADVZFMC-LADGPHEKSA-N 481.415 6.422 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1 9307970 ROLXWIHKJKTWLQ-UHFFFAOYSA-N 491.060 6.970 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1OC 9345208 WFWWQLUGFSTYAW-GBXCKJPGSA-N 489.786 6.906 0 40 JKAB CCCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1OC 9390956 BRWFEDAKZJXJRO-UHFFFAOYSA-N 454.640 5.001 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@@H]2C1=O 9424822 CRYCDDDPTISSKT-BDTNDASRSA-N 453.325 5.353 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@]2(c2ccccc2)C(=O)N1c1ccc(F)cc1 9427358 WYEYBWIORLZCAK-HFASVGIHSA-N 464.496 5.199 0 40 JKAB CCOC(=O)c1sc2nc(CC(C)C)c3c(c2c1NC(=S)NC(=O)c1ccccc1)CCC3 9477998 IVAOLDMLMXDDOD-UHFFFAOYSA-N 481.643 5.287 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3csc(-c4ccccc4)n3)ccc2C)cc1 9539835 CVLUDVPUBHKJSL-UHFFFAOYSA-N 493.610 5.109 0 40 JKAB CCCN(C(=O)Nc1ccc(Cl)cc1)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9607025 TZYFLAMIQOMKMF-UHFFFAOYSA-N 454.039 7.960 0 40 JKAB O=c1[nH]c(CSc2nnc(COc3ccccc3Cl)n2C2CC2)nc2ccc(Cl)cc12 9619844 JBZFELWBFBHRBX-UHFFFAOYSA-N 474.373 5.028 0 40 JKAB O=C(CSc1nnc(CCNC(=O)c2ccccc2F)n1-c1ccccc1)c1ccc(Cl)cc1 9668987 GJLAWBJSENITHJ-UHFFFAOYSA-N 494.979 5.007 0 40 JKAB O=C(CSCc1ccccc1)Nc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1 9680110 FFBWPPSRXDWWNB-UHFFFAOYSA-N 477.589 6.333 0 40 JKAB CC(=O)c1sc2nc(CSc3nnc(-c4cc5c(s4)CC[C@@H](C)C5)o3)[nH]c(=O)c2c1C 9910289 LRFLGKQSWORXRC-SECBINFHSA-N 472.617 5.024 0 40 JKAB Cc1cc(C)cc(Nc2nc(Nc3cc(C)cc(C)c3)nc(N[C@@H](C)C(=O)NCc3ccccc3)n2)c1 9933798 OOZYNDAZJSSICB-QFIPXVFZSA-N 495.631 5.709 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(C(C)C)cc2)cc1 10336869 RSURETKRCXZNCO-UHFFFAOYSA-N 471.022 6.144 0 40 JKAB O=C(Nc1ccccc1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 10494313 LOCAEGARXDLUHN-IBGZPJMESA-N 457.961 5.704 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1ccc(-c2ccc(Br)cc2)nn1 12140480 JMHXTNCXLXMZLK-UHFFFAOYSA-N 464.772 5.299 0 40 JKAB Cc1cc(C)c(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccco4)c3c2N)c(C)c1 12250019 BLHKPYGLNPVNFI-UHFFFAOYSA-N 488.012 7.636 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)C2CCCC2)cc1 12475067 PVBINIDDCGFJHO-LJAQVGFWSA-N 487.644 5.680 0 40 JKAB CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2Sc2ccccc2)cc1OCC 12531937 CZFRDSBDCGXZSY-UHFFFAOYSA-N 493.629 5.144 0 40 JKAB Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 12564550 SNFGQBKZUJNMKA-UHFFFAOYSA-N 483.899 6.112 0 40 JKAB O=C(CN1CCC(n2c(C(F)(F)F)nc3ccccc32)CC1)Nc1ccc(Cl)c(Cl)c1 12640223 LCRANFWFZRQBPG-UHFFFAOYSA-N 471.310 5.638 0 40 JKAB COc1ccc(C(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1OC 12704271 WQDMOOJIKNBFPX-RUZDIDTESA-N 496.604 5.347 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1 12770731 DEJLZQKCCMFLBH-UHFFFAOYSA-N 467.349 5.423 0 40 JKAB COc1ccc(NC(=O)[C@H]2CSc3c(sc(=O)n3-c3ccccc3)[C@@H]2c2ccccc2)cc1 12861621 RMQSCOHWOLYJQI-FCHUYYIVSA-N 474.607 5.400 0 40 JKAB O=C(c1ccc(-c2ccccc2Cl)o1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 12882268 QHPKVBPZPOINKG-UHFFFAOYSA-N 469.928 5.679 0 40 JKAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)NCc2ccccc2Cl)cc1 13137880 DDLQZRKWEAJIKE-UHFFFAOYSA-N 471.022 5.677 0 40 JKAB COc1ccc(N(Cc2ncc(-c3ccc(F)cc3)o2)S(=O)(=O)c2cc(C)ccc2C)cc1 13147974 PJUUNHUXNFCICN-UHFFFAOYSA-N 466.534 5.502 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1C1c2ccccc2Oc2ccccc21 13476608 IZKUCPVXBMHZNP-SALAOISXSA-N 455.513 5.774 0 40 JKAB COc1ccc2cc(CN(C3CCCCC3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498734 KHNAXSSKLZQUHT-SANMLTNESA-N 492.668 5.560 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500133 ULLGJPASRCRJCR-HSZRJFAPSA-N 450.631 5.254 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 13502302 KKNGTZGXFYEAQN-AREMUKBSSA-N 488.563 5.016 0 40 JKAB CC[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714486 JEUBHYLYRQDXSJ-HSZRJFAPSA-N 472.994 5.102 0 40 JKAB CCOC(=O)c1c(NC(=S)NC2CCCCC2)sc2c1CCN(Cc1ccccc1)C2 13739570 LQYSPPSIICDEFG-UHFFFAOYSA-N 457.665 5.102 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2Cl)c1C 14155446 RCDXCMXGACMRSJ-UHFFFAOYSA-N 481.083 5.553 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc3ccccc3c2)ccc1NC(=O)c1cccs1 14271189 WKXMGMOXEHXLDX-UHFFFAOYSA-N 461.568 5.289 0 40 JKAB CCCCOc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1 14272058 LHMFHTBLRSHXMR-UHFFFAOYSA-N 471.409 7.701 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 14399226 FFVMQTRJDLHVSC-CQSZACIVSA-N 465.358 5.200 0 40 JKAB CCOC(=O)c1cnc(SC)nc1NC[C@]1(C)CCC[C@@]2(C)c3ccc(C(C)C)cc3CC[C@H]12 15225438 SILFNQOVSYQDFF-UIUQJESISA-N 481.706 6.621 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1cc(C)ccc1C 15783662 PDTPURDCYMNPDX-JWQCQUIFSA-N 496.636 5.655 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl 15906366 UJKWCATXJXWILB-IZZDOVSWSA-N 481.788 6.100 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)CCOc1ccccc1C 15913639 SXTVNGZCLIEMAT-UHFFFAOYSA-N 458.967 5.165 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1 15946221 RGHBFWDIMNPPQV-NYHFZMIOSA-N 488.575 7.997 0 40 JKAB CC(C(=O)Oc1c(Cc2ccccc2)c(=O)oc2ccccc12)(c1ccccc1)c1ccccc1 16184295 ZLQXRVHCKZZKJH-UHFFFAOYSA-N 460.529 6.295 0 40 JKAB Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OCc3ccc(Cl)c(Cl)c3)cc1)C2=O 16266106 KZDPWQDVVMPWFW-UHFFFAOYSA-N 491.330 6.008 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3)c1ccc(Cl)cc1 16400752 RGPZRGXOGKTVOQ-UHFFFAOYSA-N 487.433 6.218 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)NC[C@@H]2CCC[C@H](CNC(=O)Nc3ccc([C@H](C)CC)cc3)C2)cc1 16610511 PSNUTZZEFQNGOL-NVPYSNMXSA-N 492.708 7.463 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 16750805 YKODNGTWGMKRBM-NRFANRHFSA-N 464.518 5.544 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2cccc(C)c2C)CC1=O 16902496 CXQMCERCVPFKLX-NRFANRHFSA-N 455.558 5.261 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3)c3ccccc32)cc1Cl 17120749 QFMFPLPRDRHSIB-UHFFFAOYSA-N 452.963 5.216 0 40 JKAB Cc1c(N2C(=O)[C@H](C)S[C@@H]2c2ccc(OCc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 17197873 KSXOBQBTQJZIQW-WTYVLRPYSA-N 485.609 5.231 0 40 JKAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 17887969 GZLGLBXVRQSDAT-URVUXULASA-N 453.325 5.353 0 40 JKAB CCc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nc3sc(C)c(C)c3c2=O)cc1 18086931 HGTFIWGYZRECKC-IYBDPMFKSA-N 469.676 5.508 0 40 JKAB S=C(c1cn(CCOc2ccc(Cl)cc2)c2ccc(Br)cc12)N1CCOCC1 20034638 RGRILGVGMXUWIX-UHFFFAOYSA-N 479.827 5.144 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](CC(C)C)c3ccccc3)ccc2Cl)c1 20045510 QSNJACMYMZVJBC-XMMPIXPASA-N 485.049 6.275 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 20045648 WVDKTKNPCMATPJ-LEAFIULHSA-N 493.072 6.631 0 40 JKAB CCN(C(=O)Nc1ccccc1C(F)(F)F)c1nc(-c2ccc(Br)cc2)cs1 20178621 CUZCLJSUPVXJAH-UHFFFAOYSA-N 470.314 6.650 0 40 JKAB Cc1ccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1Cl 20234737 GIWYVJITGPQYGJ-UHFFFAOYSA-N 497.060 5.325 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 20452245 KOCYVUSXFZOHJI-GOSISDBHSA-N 470.616 5.232 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 20482286 DMTOYNCALMKBPD-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12 20675136 HVXGNLFMKPUFQO-UIOOFZCWSA-N 483.568 5.744 0 40 JKAB CCOc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 20797379 NDJLFHKIZHJIOK-RUZDIDTESA-N 454.530 5.377 0 40 JKAB Cc1ccc(-c2noc(CN(C)S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)n2)cc1 22255298 BZTFMUICECSAFS-UHFFFAOYSA-N 469.651 6.236 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2cccc(Br)c2)cc1 22276307 PAYBZUJPJCAPAC-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)N[C@@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1 22429403 WPRHSXCSKAZLDR-DEOSSOPVSA-N 485.049 5.747 0 40 JKAB Fc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)cc1 22749685 DFMSMZBGFLDBMD-UHFFFAOYSA-N 491.529 6.088 0 40 JKAB CCN(CC)Cc1ccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1 22755808 GIVHVGQEMPFIPJ-DHZHZOJOSA-N 496.243 5.714 0 40 JKAB Cc1ccc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(Br)c1 22938733 XIJGRPBSAAYUCZ-UHFFFAOYSA-N 478.434 5.103 0 40 JKAB CCc1ccc(-c2n[nH]c(S[C@H](C)c3nc4scc(-c5cccs5)c4c(=O)[nH]3)n2)cc1 23040005 SUHZRZABHPURSU-GFCCVEGCSA-N 465.629 5.914 0 40 JKAB Clc1ccc(Cl)c(Sc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)c1 23486813 IRRGRVYTLCQJDE-UHFFFAOYSA-N 494.494 6.710 0 40 JKAB CC(C)(C)c1ccc(C2(C(=O)OCC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CCCC2)cc1 24923795 HFQUAEWNLSLUSN-UHFFFAOYSA-N 492.037 5.035 0 40 JKAB O=S(=O)(c1ccc(Oc2ccc(Br)cc2)nc1)N1CCC(Cc2ccccc2)CC1 25066836 KICVOMKSULROAU-UHFFFAOYSA-N 487.419 5.280 0 40 JKAB Cc1ccccc1C(=O)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@@H]1CCS(=O)(=O)C1 27664040 VPAXNWCDOQFXFC-LJQANCHMSA-N 477.504 5.103 0 40 JKAB O=C(Sc1ccc(Br)cc1)c1nc(SCc2ccccc2F)ncc1Cl 28290900 CHFKSTXFOYAIMZ-UHFFFAOYSA-N 469.788 6.256 0 40 JKAB COc1cc(CN(C(=O)c2oc3c(C)cc(C)cc3c2C)c2ccccn2)cc(OC)c1OC 28292734 BJUIJMQLWQXSQL-UHFFFAOYSA-N 460.530 5.626 0 40 JKAB O=C(Nc1cccc(Cl)c1)N(Cc1nc2n(n1)CCCCC2)c1ccc(Br)cc1 28527090 XKPVVGSNDZLCBF-UHFFFAOYSA-N 474.790 5.659 0 40 JKAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1)c1ccc(OC)cc1 30856884 NQNHSZCYFNQUOG-QFIPXVFZSA-N 472.994 5.339 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(C)c(-c3nc4ccc(C)cc4o3)c2)cc1Cl 32115794 ICUSQBHNFZEWGL-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1 32126505 JICAUXJLQQSNLK-UHFFFAOYSA-N 491.219 5.501 0 40 JKAB Cc1cc(/C=C2/N=C(S)NC2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 32189088 UEKIDESQNCPFIP-CPNJWEJPSA-N 476.627 5.043 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cccc(Cl)c3Cl)n(-c3ccccc3)c(=O)c2c1C 32693347 JOKGVESEEWMAPC-UHFFFAOYSA-N 490.437 6.102 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccccc4C)cc3s2)c1 33019135 MVROMDUHMDXWRM-UHFFFAOYSA-N 476.627 6.596 0 40 JKAB O=C(c1cccs1)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 33743018 WYVLITHPQAOOSC-MYGLTJDJSA-N 495.387 5.453 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=O)N=C2O)cc1OC 35252935 IQAJHSHFXOFGKI-VGSSETLESA-N 458.898 5.041 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(Cl)c1C)C(c1ccc(F)cc1)=N2 35372840 WBZXFZRYIGKGOW-UHFFFAOYSA-N 473.017 5.173 0 40 JKAB CC1=C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 35442642 ODPZUXQLIQVUEZ-GSDHBNRESA-N 471.649 5.351 0 40 JKAB biogenic,in-vitro Cc1ccc(-c2noc(-c3c(NC(=O)c4cc(-c5cccs5)on4)sc4c3CCCC4)n2)cc1 35671297 FPYPAXDTDBWQHR-UHFFFAOYSA-N 488.594 6.621 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)Nc2cc(C)n(Cc3cccc(Cl)c3)n2)c1 36617852 VPRHIJHTABCZEX-UHFFFAOYSA-N 450.926 5.329 0 40 JKAB S=C(Nc1ccccc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 39404538 SYYDJKMBCPYRHT-XDTRZITMSA-N 492.475 7.987 0 40 JKAB CCCCCCOc1ccccc1[C@H]1C(C(=O)Nc2ccc(Cl)cc2)=C(C)Nc2ncnn21 39427817 ZQCWCLNKCFLNQZ-QHCPKHFHSA-N 465.985 5.818 0 40 JKAB COc1cccc(NC(=O)CN(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c1 40158302 FUVPQEMPODKBMN-UHFFFAOYSA-N 491.897 5.451 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccccc1 44844213 HNEFPRHYXFUVDI-JOCHJYFZSA-N 456.995 5.639 0 40 JKAB CCSc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 44849323 PUMKODVLWUOKJT-OAHLLOKOSA-N 487.474 5.286 0 40 JKAB CC(C)c1ccc(Cn2c(=O)c3sccc3n3c(SCc4ccc(F)cc4)nnc23)cc1 45924559 DWCOCFLBWKNUSU-UHFFFAOYSA-N 464.591 5.709 0 40 JKAB CCn1c(CC(=O)Nc2cc(C)ccc2C)nnc1SCC(=O)c1cn(CC)c2ccccc12 57291705 NAMXRTAYJKYUDH-UHFFFAOYSA-N 475.618 5.046 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccco3)cc12 57608620 OVSMPZWADTXJLJ-AREMUKBSSA-N 496.615 5.271 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)c1 64985490 ROEZXTHFPSRTFG-VWLOTQADSA-N 478.614 5.196 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nc3cc(C)[nH]c3c2=O)cc1 67237254 NJIVFVLRQVDLOE-UHFFFAOYSA-N 473.385 5.368 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3cccc(Cl)c3C)nc3ccsc3c2=O)cc1C 67689996 PBOFUKUAWNFPGF-UHFFFAOYSA-N 484.046 5.816 0 40 JKAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2C[C@@H](O)[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 70691815 VGALEQRDKRZJFD-KECRYYSQSA-N 476.742 5.712 0 40 JKAB biogenic Nc1nnc(SCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)s1 89821521 HEPMTPXUFYLREN-UBHYUHGRSA-N 461.616 5.036 0 40 JKAB C[C@@H](OC(=O)c1ccccc1NCCc1ccc(Cl)cc1)C(=O)Nc1ccc2ccccc2c1 95944746 GBUGRUDPFFOICK-LJQANCHMSA-N 472.972 6.332 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)N[C@@H](C)c3ccccc3)N(c3cc(C)cc(C)c3)C2=O)cc1 96398704 PVNJVGLBMVTARP-WATSXHCISA-N 499.636 5.666 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12 100688930 DECWPTMALFXWDM-FKWFRFQNSA-N 497.554 5.115 0 40 JKAB C[C@@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)c1ccccc1 102046003 INULRELTMTYKCU-GPQLQYNLSA-N 494.636 5.749 0 40 JKAB O=S(=O)(c1ccc(-c2cs/c(=N/c3ccccc3)n2C2CCCCC2)cc1)N1CCCCC1 102622012 JANRYGJSEAGNDL-CYYJNZCTSA-N 481.687 6.129 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1 102681690 AHPPKNAARAHSEJ-GMAHTHKFSA-N 488.212 7.307 0 40 JKAB C[C@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccs1 103060791 ZUIMXOACTKVJSS-QBPKDAKJSA-N 473.067 6.388 0 40 JKAB CCCN(CC1CC1)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 103081673 AZRXGWUCAYVTDP-STZFKDTASA-N 498.579 5.256 0 40 JKAB Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)c1 103496407 JCNPESVRUGUEAH-KXKATDQKSA-N 450.538 5.177 0 40 JKAB OC1=C2Nc3ccccc3N=C2O[C@H]1c1ccc([C@H]2OC3=Nc4ccccc4NC3=C2O)cc1 104111059 HQYDLLYGULPWHL-PSWAGMNNSA-N 450.454 5.680 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)cc1Cl 106706860 ZQOAKGHOWDGVEP-ZDLGFXPLSA-N 480.369 5.480 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccc(C)cc1 113443846 GUBNLYQNSPHRAB-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB CC(=O)O[C@@H]1[C@H](OC(C)=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@H]12 123244815 ZXMOVNUGIHNXOB-DRCCBSKASA-N 488.753 7.581 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)C[C@H](C(C)(C)C)C2)C(=O)NC(N)=O 136429602 GKEQKDPPRLTCGW-JULNBCLVSA-N 491.613 5.186 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O)Nc1ccccc1 214643934 LVQLXEFBLYXTEH-HYARGMPZSA-N 478.957 5.594 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 222484192 MKQDZYNMHANMFF-OFVILXPXSA-N 498.664 5.147 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 222672505 OMKCNYOQJVYWHZ-SANMLTNESA-N 493.047 5.440 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccccc3OCc3ccc(C(=O)O)cc3)N21 222716728 BAAYCKPHQVCBPA-VEXUSMLFSA-N 459.571 5.338 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223130061 YYKCQGJKANJUSX-PMACEKPBSA-N 489.591 5.051 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 223260046 WIROJDRZRFVCCF-YIXXDRMTSA-N 474.670 5.642 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1c(F)cccc1Cl 223331689 GNPMRTZFWZLALT-LJQANCHMSA-N 491.843 5.573 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1C 223421017 CQJAATQJHAPEKP-OAQYLSRUSA-N 450.604 5.069 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223472606 FLJHUQSQZSKVFV-FYBSXPHGSA-N 484.684 6.045 0 40 JKAB O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCC1=CCCCC1 223536724 WXEQBGYYIQDVPV-UHFFFAOYSA-N 486.943 5.171 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223539935 VLZHJFVMPGWGMJ-HXUWFJFHSA-N 487.830 6.051 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 223575109 QVKBUGVVZZCDGS-QFIPXVFZSA-N 495.516 6.339 0 40 JKAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223669075 JPHYZONRSRWAKE-RTWAWAEBSA-N 476.385 5.184 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 223743132 QPNZSCMVNFFMFO-QDPGVEIFSA-N 474.620 5.540 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC1CCCC1 223814749 PHKQUEMJNDHTLF-LJQANCHMSA-N 459.055 5.358 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223949382 MRVUQIYCIBDFLN-QGZVFWFLSA-N 463.449 5.777 0 40 JKAB C[C@H]1CCCN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)cn2)C1 224017947 INWFIEAXZVHJJG-SFHVURJKSA-N 459.059 5.006 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1COc1ccccc1 224093739 OJNJILZQZQEPQB-UHFFFAOYSA-N 470.491 5.255 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccc(C(C)(C)C)cc1 224187954 MOJCPCDHBLEMCW-UHFFFAOYSA-N 479.620 7.091 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224224765 OJPRSGQBSKMDJB-SANMLTNESA-N 477.048 5.746 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224244512 LUURVGILHPMSMZ-NDEPHWFRSA-N 470.657 5.791 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(COc3ccc4ccccc4c3)c2)cc(C(=O)OC)c1 224319436 XVKSKJCCYIZMPZ-UHFFFAOYSA-N 499.519 5.253 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 224331647 VMRHRELDPATMQW-MHZLTWQESA-N 492.660 5.534 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 224387579 MWEAKVSKQYAAPO-XMMPIXPASA-N 497.010 5.413 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1Cl 224479542 UFBLPNRWBXBVNS-BJKOFHAPSA-N 480.420 7.134 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 224559621 TYHKCLMSJPOFMA-RPWUZVMVSA-N 478.980 5.851 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1 224705278 COCLICZIFGUDPJ-GOSISDBHSA-N 489.479 5.407 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)c(OC)c1 224823445 AXOWXBKSLDJPMD-JWQCQUIFSA-N 462.619 5.583 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1OCC 224842460 IFVBFNBVFKOGCP-NRFANRHFSA-N 498.639 5.422 0 40 JKAB C[C@H](CNC(=O)c1ccc(CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1)c1ccccc1 224899167 YTQFONNSBXIESZ-QGZVFWFLSA-N 491.440 5.493 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225147756 SWWFZGVHKPJTAX-HHHXNRCGSA-N 497.123 6.826 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 225301930 NZTXXODPQHZGJX-RUZDIDTESA-N 468.663 5.352 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 225312571 LAAAICGQGACQRB-MHZLTWQESA-N 493.047 5.584 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 225515167 JSIZKASVKOHRFL-SANMLTNESA-N 499.001 5.717 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)Cc2ccccc2)c2ccc(Cl)cc2C)cc1 225591714 PLYRGWNKXJRPNR-UHFFFAOYSA-N 485.049 5.290 0 40 JKAB COc1ccc2c(c1)[C@H](NC(=S)Nc1ccc(CSc3ccccc3)cc1)CC(C)(C)O2 225682441 PDLQDTQZVGZCFJ-HSZRJFAPSA-N 464.656 6.576 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 225724887 COVXDCCFCHXAJM-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)c1 225864156 DHYDDCVGQWEZOG-UHFFFAOYSA-N 450.526 5.946 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=O)N(c4ccc(Cl)cc4)[C@@]2(C)Oc2ccccc23)c(C)c1 257173121 DELOWZFYOCRPBT-FXSPECFOSA-N 461.949 5.591 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N[C@H]2c2ccc(Cl)c(F)c2)n1 257220114 DJPIARIOSOZDEJ-HSQYWUDLSA-N 475.395 5.910 0 40 JKAB CC(C)CN1C[C@@]2(CCN(C(=O)OC(C)(C)C)[C@@H](c3ccccc3)C2)N(c2ccccc2)C1=O 257221543 DPNGFQQZZMPMHQ-YWEHKCAJSA-N 463.622 6.096 0 40 JKAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC[C@@H]1c1cccc(Cc2ccccc2F)n1 257249279 JHNTYAQIOMDOMZ-RUZDIDTESA-N 453.521 5.322 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)cc2)S(C)(=O)=O)cc1 260840338 UNVWHCSOHVXGNX-OAQYLSRUSA-N 476.642 5.331 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccc(C)cc1 260917221 CTDPLTKKDVTHGC-HSZRJFAPSA-N 494.657 5.392 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)cc2)S(C)(=O)=O)c1 260932702 MCKLHJXKFHSTPI-JOCHJYFZSA-N 490.669 5.639 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccccc1F 408554953 GMKTZTUQRZLAPP-UHFFFAOYSA-N 486.543 6.646 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1Cl 408593523 AOTLLNXFEDMPPB-UHFFFAOYSA-N 452.967 5.414 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2cc(C)ccc2C)cc1 408615782 SFCRCKRJPUMWHZ-UHFFFAOYSA-N 466.603 5.233 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccc(OC)cc3)cc2)cc(Br)c1OC 408621757 PKCVZRJUDITLCG-UHFFFAOYSA-N 472.335 5.910 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)cc1 408638568 SBQYGIJFSXVOQJ-URXFXBBRSA-N 493.559 6.108 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1C 408645278 JRLDAHDKYNDDSH-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 408666061 NOMYOKPLXHGBGQ-WVMBUTMQSA-N 486.008 6.062 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 408694929 KGKJUTLYTIRTIZ-JOCHJYFZSA-N 458.967 5.245 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Cl)c3)nn2-c2ccc(Br)cc2)cc1 408698622 OSGNLRUPCVNTTO-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB CCCN(Cc1ccccc1)C(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 408734981 IBEGSINTEKRPCG-UHFFFAOYSA-N 472.592 7.408 0 40 JKAB CN(C(=S)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccc2ccccc2c1 408735559 SMEUTIPVGYVXEX-UHFFFAOYSA-N 496.639 7.950 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc(OC)c1OC 408818550 XEGYCYSTFZTBNZ-IITPGXHISA-N 467.611 5.766 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O 408819481 XICAMHULDLJNQQ-UKZLQEINSA-N 452.600 5.170 0 40 JKAB O=C(Nc1ccccc1Br)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 408969190 IUPCRAJRWXTQPN-UHFFFAOYSA-N 456.167 5.247 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C1=O 409017857 VZNYSMQANUGAFS-BRABVMKYSA-N 451.975 6.907 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409062426 URSUNCJGWKXMJB-QHCPKHFHSA-N 479.650 5.081 0 40 JKAB O=C1Nc2ccccc2S/C1=C\c1ccc(OCc2ccccc2Cl)c(Br)c1 409107842 RGOZYFPJPSQFOU-MTJSOVHGSA-N 472.791 6.767 0 40 JKAB COCCN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C1=O 409125583 BGOLGEBAMAJUAU-RGVLZGJSSA-N 461.370 5.679 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c(C)c1 409138752 HNNMXNWYVJCYMR-UHFFFAOYSA-N 479.023 5.175 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409161483 XVHWEROEEYSWNO-OAQYLSRUSA-N 486.041 5.118 0 40 JKAB O=C(NCCSC1CCCCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409166302 DBAQUTHZGSQYST-VAOGHPRRSA-N 460.687 6.779 0 40 JKAB O=C(COc1ccccc1/C=C1/SC(=O)N(c2cccc(Cl)c2)C1=O)Nc1ccccc1 409207884 BXTSUNQKOSZUHV-FYJGNVAPSA-N 464.930 5.598 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@H](c2cccc(Cl)c2Cl)N1c1ccccc1 409330726 LQKXDBVXKYMYTL-SANMLTNESA-N 459.376 7.359 0 40 JKAB O=C1S/C(=C\c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)N1c1cccc(Cl)c1 409364855 NGNQXKOCBZOSIM-NHDPSOOVSA-N 490.795 7.467 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)ccc1OCC(=O)Nc1cccc(C)c1C 409374858 AOBARJUNYXTZSL-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCC(Cc2ccccc2)CC1 409392165 PRWWVKPXEJPYCL-UHFFFAOYSA-N 499.032 5.001 0 40 JKAB CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 409410702 OOVJCPNLQNBWDD-UHFFFAOYSA-N 461.008 5.732 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)ccc1Cl 409411566 JIHCMZQHHZNFOW-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB O=C(CCCc1c[nH]c2ccccc12)N1CCC[C@@]2(CCCN2Cc2cc(F)ccc2F)CC1 585100391 MLGDKSYEKOGBLJ-MUUNZHRXSA-N 465.588 5.816 0 40 JKAB CC(C)(C)c1ccc(-c2cc(-c3cccc(F)c3)n(Cc3ccccc3)n2)c(OCC(=O)O)c1 585265200 YUFTVFOXQURJJO-UHFFFAOYSA-N 458.533 6.165 0 40 JKAB CCCOc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(OC)c(Cl)c2)c1 606422317 MMVOQBLDVTXKFE-UHFFFAOYSA-N 475.976 5.920 0 40 JKAB COc1ccc(CN2CCC3(CCCCc4ccccc4OCC(=O)N(C)C3)CC2)cc1OC(C)C 643561341 GFNVXTRXPNEFAG-UHFFFAOYSA-N 494.676 5.328 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cnc5[nH]ccc5c3)C4)c2C)cc1 643586809 DLBSVPIDOQRCNO-DQEYMECFSA-N 465.597 6.173 0 40 JKAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)N2CC[C@H](c3ccccc3)c3ccccc32)CC1=O 1615055010 FVPXCTQDVDAKNI-UMXIMWEHSA-N 452.598 6.122 0 40 JKAB O=C(N1CCC[C@@H](Cc2ccc3cnccc3c2)CC1)C1(Cc2ccccc2F)CCOCC1 1848355835 YMYKXYXYENXALJ-JOCHJYFZSA-N 460.593 5.585 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2ccc(Br)cc2)Cc2ccccc21 2037884928 JLCIAYHNJAZQLI-UHFFFAOYSA-N 485.466 6.435 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCC(=O)Nc3ccccc3)cc2)cc1 637769 FMPFLXBDGLZHLY-NDEPHWFRSA-N 479.536 5.484 0 40 JKAB CCC(=O)Nc1ccc2nc(SCC(=O)n3c4c(c5c3CCCC5)CCCC4)sc2c1 680593 NPLXWWJBJJYFHH-UHFFFAOYSA-N 453.633 5.636 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N(c2ccccc2)c2ccc3ccccc3c2)n1C 787049 JNCPMOPBVQQTPV-UHFFFAOYSA-N 480.593 6.101 0 40 JKAB O=C(NCCc1ccccc1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845215 FNBJTCHUDVCVIG-UHFFFAOYSA-N 489.295 5.150 0 40 JKAB CCOc1ccc(NC(=O)c2sc(NC(=O)c3cccc(C)c3)c(C(=O)OC)c2C)cc1 871537 RJHOLYUAOPUGTJ-UHFFFAOYSA-N 452.532 5.055 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccccc1Br 886811 JWIDWZUSTXIADL-UHFFFAOYSA-N 459.413 5.384 0 40 JKAB Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5CCC[C@@H]6CCCC[C@H]65)C4=O)cc3)sc2c1 1010209 AAUUMHAFSZYNOZ-NMNUPHIUSA-N 459.615 5.558 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)C[C@@H](C)CC4 1339604 KJJAHRMWKLNKQJ-ZDUSSCGKSA-N 479.631 5.081 0 40 JKAB COc1cc(-c2nnc(N(CC(C)C)C(=O)c3ccccc3Cl)s2)cc(OC)c1OC 1356590 XJKNHXALTAQZFB-UHFFFAOYSA-N 461.971 5.187 0 40 JKAB Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(NS(=O)(=O)c4ccc(Cl)cc4)c23)cc1 1404525 HJUGAKRHEREMPP-UHFFFAOYSA-N 455.971 5.011 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1 1418600 QKPKKLGKTGNWNF-MHZLTWQESA-N 496.567 5.245 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(OC(=S)Nc2ccc(Br)cc2)cc1 1429138 SBIXZFQVTKLHKX-UHFFFAOYSA-N 461.768 6.131 0 40 JKAB Cc1cccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nc3sc4c(c3c2=O)CCC4)c1 1741921 AINSGNBFEXHCMT-UHFFFAOYSA-N 473.450 6.843 0 40 JKAB COc1ccc2c(C)c(CC(=O)N3CC[C@]4(O)CCCC[C@@H]4[C@H]3c3ccc(Cl)cc3)c(=O)oc2c1 2108641 ZIVBOHTZHJHXDY-KODFZCBSSA-N 496.003 5.201 0 40 JKAB biogenic CCOc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OC 2165104 LXRZGTZYDAVSCC-MFOYZWKCSA-N 468.756 5.751 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccccc2Cl)cc1 2247373 WFPQERYXEWUORV-RPWUZVMVSA-N 477.351 5.806 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(Cl)cc2Cl)cc1 2341487 YFPNAZJXTRPBJG-UHFFFAOYSA-N 489.453 6.266 0 40 JKAB O=C(Cc1ccccc1)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@@H](c1ccc(Cl)cc1)N2 2413376 XAFRWMZQANWLOB-VXKWHMMOSA-N 461.928 5.398 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCC(C)C 2421513 RCVOVWOJDMOBKM-RUZDIDTESA-N 473.525 5.483 0 40 JKAB Cc1cc(C(=O)O[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c2ccccc2n1 2628394 YDGVGZCQWBTCEV-QHCPKHFHSA-N 498.888 6.752 0 40 JKAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3 2642024 FAKZKJZUNIZRHW-UHFFFAOYSA-N 492.670 6.039 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCc3cn(-c4ccccc4)nc3-c3ccccc3)c3ccccc3n2)cc1 2655673 ACTWDWHMAAASQX-UHFFFAOYSA-N 495.582 7.420 0 40 JKAB CCCCOC(=O)c1ccc(N[C@@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)cc1 2688040 AZEYUWOTFDVKPR-FQEVSTJZSA-N 457.785 5.490 0 40 JKAB C[C@H]1CN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)C[C@H](C)O1 2714171 HSUABKKUDBTEBZ-IRXDYDNUSA-N 452.480 5.720 0 40 JKAB CCN(CC)CCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1ccc(C)cc1 2890268 SHZBZUBYPZMQGO-QFIPXVFZSA-N 483.406 5.141 0 40 JKAB Cc1ccc2nc(-c3ccc(/N=c4\oc5ccc(Br)cc5cc4C(N)=O)cc3)sc2c1 3108413 FFDQEJFWKJBETQ-VYIQYICTSA-N 490.382 6.112 0 40 JKAB COc1cc(-c2cc(C(=O)OCCc3scnc3C)c3ccccc3n2)cc(OC)c1OC 3217356 WXLYZVJZKAAUOY-UHFFFAOYSA-N 464.543 5.092 0 40 JKAB Cc1ccc(-n2c(SCc3csc(-c4ccccc4)n3)nnc2-c2ccccc2)cc1C 3262267 MIZYVPTUMTUOAL-UHFFFAOYSA-N 454.624 6.967 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n2)cc1 3273523 MPEYMEVYHMJRPM-IBGZPJMESA-N 497.624 5.900 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1cccc(OC(F)F)c1 3278580 DNERMZOHKXVLRL-LJQANCHMSA-N 499.819 6.497 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)c1ccc(Cl)cc1 3294226 LNDZLLKMLLDHMW-UHFFFAOYSA-N 480.848 7.386 0 40 JKAB C[C@@H](c1nnc(SCC(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1)N(C)C 3379605 MNXUBJORNLSLLI-ZDUSSCGKSA-N 479.831 5.281 0 40 JKAB CSc1ccc(CN(C)[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1 3398120 SNKHTYAMIWHXNV-QFIPXVFZSA-N 478.967 6.893 0 40 JKAB Cc1nn(-c2ccccc2)c(N2CCCCC2)c1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 3419189 QRFJZIJDXJTICH-UHFFFAOYSA-N 459.597 6.895 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3I)c2)cc1 3663113 AHTIMGWWWVNYCW-UHFFFAOYSA-N 498.364 6.093 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2OC)cc1 5948928 VLCFQLUZRQMAPR-UHFFFAOYSA-N 475.570 5.646 0 40 JKAB COc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC2)sc2c1CC[C@@H](C(C)(C)C)C2 8396674 BQULUJPDYJNBND-QGZVFWFLSA-N 469.651 5.194 0 40 JKAB O=C(C1=NN(c2ccc(Cl)cc2)[C@]2(SCC(=O)N2c2ccccc2)S1)c1cccs1 8438058 BHLMKZPXXFJUNX-OAQYLSRUSA-N 472.016 5.542 0 40 JKAB CCOC(=O)c1c(CN2CCCCC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12 8443515 RLGMVLVGRXFWMP-UHFFFAOYSA-N 471.395 5.320 0 40 JKAB biogenic COc1ccc(OC)c(NC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)c1 8725291 SAOPWVCWRAEQRO-UHFFFAOYSA-N 457.602 5.615 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)OCc1csc(-c2ccccc2)n1 8824912 QUFRIGLLNLYQQT-UHFFFAOYSA-N 488.594 5.545 0 40 JKAB CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1 8870992 PQMZFUCGQXNKHZ-UHFFFAOYSA-N 460.603 6.134 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc(Cl)cc4Cl)o2)N3)C1 8874833 PVXIZSWMUBEIAD-QKVFXAPYSA-N 475.441 7.320 0 40 JKAB CCOc1ccc(CCN2C(=O)[C@H](C)S[C@@H]2c2ccc(OC(F)F)c(OC)c2)cc1OCC 8881260 HAHLYXFGZZPFQR-NPMXOYFQSA-N 481.561 5.299 0 40 JKAB Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1c(Cl)c(C)c(Cl)c(C)c1Cl 8899564 OXFOFCJMVXMDRV-UHFFFAOYSA-N 489.786 7.398 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1Br 8902684 VORLUHLHTHBVQQ-UHFFFAOYSA-N 472.320 5.165 0 40 JKAB Cc1cc(C)c(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c1C 8923739 FBBSHWGKWPCZAK-HHHXNRCGSA-N 482.407 6.234 0 40 JKAB COc1cccc(-n2nc(C)c(CCC(=O)N3CCC[C@H]3c3nc4ccccc4s3)c2C)c1 8940242 WXOUBZYPDRXPNR-QHCPKHFHSA-N 460.603 5.404 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccc(Cl)cc3)nc(SCc3cccc(F)c3)c1C2 9116461 MZJRQVCSYCVLNV-UHFFFAOYSA-N 479.964 6.121 0 40 JKAB COc1cc(-c2nnc(SCc3csc(-c4ccc(C)cc4)n3)o2)cc(OC)c1OC 9119666 LLTMUGOFVKGGEN-UHFFFAOYSA-N 455.561 5.487 0 40 JKAB biogenic,in-vitro COc1ccccc1Oc1cncnc1-c1ccc(OCc2ccc(Br)cc2)cc1O 9129988 YVSXYMFELGUBEJ-UHFFFAOYSA-N 479.330 5.992 0 40 JKAB biogenic CCOc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)cc(OCC)c1OCC 9135390 FAFFEKXZVFXVTM-UHFFFAOYSA-N 490.556 5.826 0 40 JKAB CCc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(C)cc1 9238182 RUELKSKVFIAHSF-GOTSBHOMSA-N 455.587 5.214 0 40 JKAB Cc1ccc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1Cl 9250413 SBJRMYYJCQOKFH-UHFFFAOYSA-N 454.979 5.586 0 40 JKAB COc1cc(OC)c(-c2nc(-c3ccccc3)c(-c3cc(C)ccc3C)[nH]2)cc1Br 9271952 FLHKDEKKRDYBOV-UHFFFAOYSA-N 463.375 6.807 0 40 JKAB COc1ccc2c(c1)c(-c1csc(NC(=O)CCc3ccc(OC)c(OC)c3)n1)c(C)n2C 9305023 UTZNZTZZAWIJSU-UHFFFAOYSA-N 465.575 5.207 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)c1 9309127 LBJKYASRUAMTRS-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2ccccc2)cc1 9309266 VIKWARNWFPPNNC-UHFFFAOYSA-N 460.559 5.072 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)OC(=O)Cc3csc4nc(-c5ccc(F)cc5)cn34)o2)cc1 9337985 ZWWZNWIJZQCCGK-CQSZACIVSA-N 478.505 5.107 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1 9354785 ZSJKSUXYONYJSY-UHFFFAOYSA-N 477.611 5.788 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3cccc(C(F)(F)F)c3)s2)c1 9365034 CZWPFHPOFDPXBH-UHFFFAOYSA-N 466.510 5.157 0 40 JKAB CCOC(=O)c1c(/N=c2\scc(-c3ccc(C)cc3)n2-c2ccccc2)sc2c1CCCC2 9369237 JOZIVMOLKCPTJQ-DQSJHHFOSA-N 474.651 6.864 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)o1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9510264 UKFQCCJLNXYESE-IBGZPJMESA-N 464.934 5.453 0 40 JKAB Cc1ccc(-c2onc3ccc(C(=O)Nc4ccc(Oc5ccc(Cl)cc5)cc4)cc23)cc1 9528981 SAXBXEQXQHFHEQ-UHFFFAOYSA-N 454.913 7.501 0 40 JKAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(C(C)(C)C)cc1 9635189 WVJCYKIMFZQDCS-QGZVFWFLSA-N 470.997 5.060 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccc(OC)c1 9749763 LNFIOAQLFQZEKD-UHFFFAOYSA-N 499.592 5.493 0 40 JKAB O=c1[nH]c(CSc2nnc(C3CCCCC3)o2)nc2scc(-c3ccc(Cl)cc3)c12 9795893 IYPZQKHEAZYEGH-UHFFFAOYSA-N 458.996 6.028 0 40 JKAB Cc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)sc2c1 10100005 XMKFREVCUWLPIE-UHFFFAOYSA-N 491.638 5.235 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 10434457 OQBFIIGDANPSEQ-UHFFFAOYSA-N 454.567 5.169 0 40 JKAB O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1Nc1ccc(SC(F)F)cc1 10532299 JBFXUZTXRFOZJC-UHFFFAOYSA-N 459.499 5.171 0 40 JKAB Cc1cccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)c1C 12416064 GMAKBUPJDJSEQI-UHFFFAOYSA-N 462.937 5.091 0 40 JKAB CCOc1ccccc1-c1nc(COC(=O)c2nnn(-c3cccc(SC)c3)c2C)c(C)o1 12416119 VWKWAEBYFFPLMS-UHFFFAOYSA-N 464.547 5.017 0 40 JKAB Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1 12447802 SNNICYKJPRPDFE-UHFFFAOYSA-N 487.018 7.700 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)o2)c(C)c1 12447836 GDOPBQMBNJBCNT-LPYMAVHISA-N 490.537 5.025 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc4ccccc4c3)[C@H]2c2cccs2)cc1 12551646 IZGPGXQZNNSGJO-SZJUTTIESA-N 498.604 5.874 0 40 JKAB Cc1c(C(=O)O)sc2[nH]c(=O)cc(CSc3nnc(Nc4ccccc4C(F)(F)F)s3)c12 12554136 NHXZAXBKLRYHDM-UHFFFAOYSA-N 498.533 5.502 0 40 JKAB O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 12565853 NXLFSXNEUYGPDT-WPXDYFOFSA-N 496.632 6.233 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3ccc(OC(F)F)cc3)c3ccccc3n2)cc(OC)c1OC 12578274 ZQDLVQPMNVUEET-UHFFFAOYSA-N 480.467 5.781 0 40 JKAB Cc1ccc(-n2c(SCC(=O)C34CC5CC(CC(C5)C3)C4)nnc2-c2ccccc2)cc1C 12619363 KLDJEWFMGFUYIA-UHFFFAOYSA-N 457.643 6.429 0 40 JKAB COc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)N[C@H](C)c3ccc(Cl)cc3Cl)n2)cc1 12687826 YZURFXQPECBZHD-NEPJUHHUSA-N 451.379 5.145 0 40 JKAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1 12767884 MWAFTVRXNXVJSM-UHFFFAOYSA-N 464.525 5.367 0 40 JKAB Cc1cc(C(=O)COc2ncnc3scc(-c4ccc(Cl)cc4)c23)c(C)n1-c1nccs1 13027132 WPONHNGXOYKVFA-UHFFFAOYSA-N 481.002 6.137 0 40 JKAB CC(C)(C)c1ccc(-c2nn(CN3CCCC[C@H]3C(N)=O)c(=S)n2-c2ccc(Cl)cc2)cc1 13071565 UZDKQWVLTXTPTP-NRFANRHFSA-N 484.069 5.318 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)n1CCc1ccccc1 13115851 DWHSCJZPFYFBOP-AREMUKBSSA-N 498.652 5.652 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)N1CCc2ccccc2C1 13134324 YLFYMORSZBTWTD-KRWDZBQOSA-N 467.038 5.779 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1Cl)Cc1cc2cc(C)ccc2[nH]c1=O 13494434 BKKZUUIMACZVQH-HSZRJFAPSA-N 479.028 5.385 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cc1cccs1 13498150 MZJYWKLMMXPNEU-QHCPKHFHSA-N 456.608 5.320 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O 13499243 BDIROMBDGZLACS-MUUNZHRXSA-N 498.675 5.778 0 40 JKAB C[C@@H](CCc1ccccc1)N1C(=O)C2=C(CCCC2)[C@@H]1OC1CCN(Cc2ccccc2)CC1 13896771 AXGWTWRIKVAAQZ-JHOBJCJYSA-N 458.646 5.728 0 40 JKAB COC(=O)c1cccc(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)c1 13960704 CSWSLMBGLFYVAZ-UHFFFAOYSA-N 483.312 6.093 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)o2)cc1 14132367 DNEXMBDVCORGNL-MFKUBSTISA-N 453.519 6.539 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(I)cc1 14278648 RLBOPJOTOUUNON-SOFGYWHQSA-N 484.120 6.510 0 40 JKAB Cc1ccc2nc(-c3ccccc3)c(CSc3nnc(-c4ccc(OC(F)F)cc4)n3N)n2c1 14846077 YFWMHDUSEQRWIM-UHFFFAOYSA-N 478.528 5.176 0 40 JKAB COc1cc(NC(=O)C2CCCC2)c(C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1OC 15128426 XSPCWLMNOVFMDY-UHFFFAOYSA-N 484.549 5.452 0 40 JKAB CC(=O)Nc1ccc(Nc2cc(-c3cccc(C)c3)nc(SCc3ccc(C)cc3)n2)cc1 15859163 GQGBEAUOTIFHPJ-UHFFFAOYSA-N 454.599 6.755 0 40 JKAB COc1ccc(-c2cc(C(=O)OCc3csc(-c4ccccc4)n3)c3ccccc3n2)cc1OC 15910696 DVNPUGKYWBYXAH-UHFFFAOYSA-N 482.561 6.400 0 40 JKAB Cc1c(NC(=O)/C=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cccc1-c1nc2ncccc2o1 16250070 BKFQMLASMCYHHK-FMIVXFBMSA-N 490.346 7.417 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)c1cc(Cl)sc1Cl 16493755 OVZINVCAMGBMKR-UHFFFAOYSA-N 493.462 6.279 0 40 JKAB CC1(c2ccccc2)COC2(OC1)C(=O)N(Cc1c(Cl)cccc1Cl)c1ccccc12 16578153 LINADKOSKOFGHO-UHFFFAOYSA-N 454.353 5.698 0 40 JKAB CCCCCCOc1ccc(/C=c2\sc3nc(/C=C/c4ccc(Cl)cc4)nn3c2=O)cc1OC 16735189 SXKXMWMXYWDUMN-SEUFPGFTSA-N 496.032 5.490 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccc(OCc3ccc(Cl)cc3)c2)n2ncnc2N1 17086294 HMKJMBQYZKVQBS-VWLOTQADSA-N 485.975 5.747 0 40 JKAB C[C@H](Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)c1nnc(-c2ccccc2)o1 17880661 MYHISKWDYDKTSJ-HNNXBMFYSA-N 452.971 5.424 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccc(Cl)cc2)cc1 18116836 JXYNSKSOWMPUJQ-HDICACEKSA-N 485.053 5.868 0 40 JKAB CN(Cc1ccsc1)C(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1 18528972 AQQDSVDJMINPIA-UHFFFAOYSA-N 453.633 5.099 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)o1 19111345 TVFOWFGBIAIMPF-BTYIYWSLSA-N 469.563 5.408 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nc2c1 20395697 IBNDCLCMZWIWFU-UHFFFAOYSA-N 481.404 8.194 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3n2)cc1 20610639 STFZLGFMISWNAX-UHFFFAOYSA-N 491.378 7.363 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1 20611250 LEOJYDXCFKYVEK-OAHLLOKOSA-N 469.372 6.004 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)cc1 20867840 ZITDYWRLUZPYSS-UHFFFAOYSA-N 481.504 6.038 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)COc4c(C)cc(C)cc4Br)ccc3o2)c1 21579520 XXYWBMOFRVEJIA-UHFFFAOYSA-N 481.346 5.900 0 40 JKAB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc(Br)c1)c1c(ccc3ncccc13)N2 22145106 JJOLYRZELJYCTP-BCHFMIIMSA-N 481.393 6.956 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4c(OC)cccc4OC)ccc3o2)cc1 22713714 ZPJWQOUEAHLCJC-UHFFFAOYSA-N 477.542 5.038 0 40 JKAB Cc1nc2sc([C@H](c3ccccc3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(O)n2n1 22852752 XGUANDBDUCMMTB-SANMLTNESA-N 495.652 5.301 0 40 JKAB O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCc1ccc(Cl)cc1Cl 24522741 XGOPKDNQXFBTHV-UHFFFAOYSA-N 452.337 6.991 0 40 JKAB Clc1ccccc1Sc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 25315423 SUDLERXHCZNHBH-UHFFFAOYSA-N 454.020 5.995 0 40 JKAB COc1ccc(-c2nc3c(s2)CN([C@H](C(=O)O)c2c[nH]c4cc(Br)ccc24)CC3)cc1 31813444 KHYBTHOYKGDTCE-NRFANRHFSA-N 498.402 5.247 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)o1 32691319 FZFKWIALXMMHCR-UHFFFAOYSA-N 454.335 5.003 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O)Nc1ccc(F)cc1F 33730351 KYDQLXZHNRJRTF-SSDVNMTOSA-N 498.482 5.358 0 40 JKAB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccccc1Sc1ccc(Cl)cc1 33785553 KPWHGETYFNPKFO-RDRPBHBLSA-N 467.981 6.750 0 40 JKAB CCOc1c(Cl)cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCc1ccccc1 34746030 FHXVMPWDBZCJNU-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)C2=O)CC1 34863555 VWPLXRSELROHOK-OYKKKHCWSA-N 491.588 5.124 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)nnc2-c2ccc(Cl)cc2)cc1 34878967 GFNBLHYCVJGWDK-KGVIQGDOSA-N 469.054 5.929 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2-c2ccc(C)cc2)cc1 35386430 JRNYWELMKTYPAI-UHFFFAOYSA-N 488.613 5.511 0 40 JKAB Cc1ccc(C)c(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c1 35399742 HGFWPGGBFQKWGV-UHFFFAOYSA-N 470.960 5.308 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2CC(=O)Nc1ccc(C(C)C)cc1 35400106 FIIBGUUJLJBOHU-UHFFFAOYSA-N 499.014 6.123 0 40 JKAB CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 35570508 UKKGRXNQLZCZEJ-WQMJSYKYSA-N 484.765 7.712 0 40 JKAB CC(C)(C)c1ccc(COc2nc3ccccc3nc2/C=C\c2ccc(Cl)cc2Cl)cc1 36092280 VCKQERGTAXGKFF-PTNGSMBKSA-N 463.408 7.984 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCN1C(=O)c2cccc3cccc(c23)C1=O 36644143 DGRMLZHUZJGXHI-UHFFFAOYSA-N 476.532 5.446 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2cccc(C)c2C)cc1 44880876 CGJRHVOWXAXYTE-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccccc1 44904920 LKENWHOBGWKONX-SANMLTNESA-N 497.060 5.096 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1 57317310 ZJSCNNWIZQRMTO-ZDUSSCGKSA-N 458.883 5.138 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)Cn2cccc2-c2nc(-c3ccc(F)c(Br)c3)no2)cc1 67207804 STDHTSLKGPDDEQ-OAHLLOKOSA-N 483.341 5.293 0 40 JKAB CN1c2ccc(Cl)cc2-c2nc(SCc3c(F)cccc3Cl)ncc2S1(=O)=O 67260125 XGERIDHPGSJSPD-UHFFFAOYSA-N 456.351 5.020 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nnc(/C(Cl)=C\c2cc(Br)cs2)s1 98001830 BWCHWGRUJQGGQP-WUXMJOGZSA-N 461.193 6.005 0 40 JKAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@](C)(C4)C3)cc(Cl)c1OCC(=O)NC(C)(C)C 100385109 VDEMCWLXJPGNDN-SOHPKTPWSA-N 463.062 5.481 0 40 JKAB O=C1[C@H]2CC[C@@H](c3ccccc3)C[C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 100394377 YVSVXKPWJPJXJM-VOQZNFBZSA-N 466.364 6.859 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H](C(=O)c3cccs3)N3C=Cc4ccccc4[C@@H]3[C@@H]2C1=O 101359130 VWVZIQITDHHUGW-ODAXIHTASA-N 474.969 5.108 0 40 JKAB C[C@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc[nH]1 102598869 LGUVWFPADBSLJV-TVFCKZIOSA-N 454.571 5.297 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1cccnc1 102649101 OXJLQCNZXKSALJ-HMILPKGGSA-N 485.515 5.636 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C[C@H]5c5ccccc5)[C@H]4C3=O)c2)c1 102649628 KCHDVIINTSGJCS-ZYMCBDGHSA-N 464.565 5.485 0 40 JKAB Clc1ccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 106979318 ABNHHSREYLOQBA-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)Nc1cccc(Cl)c1Cl 113626318 VGCQAEHEPONRPG-IYBDPMFKSA-N 461.370 5.180 0 40 JKAB CCOC(=O)C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@@]21C 118932363 INFQREUNTJIMCH-JVJGUVENSA-N 460.655 5.545 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCS5 118936331 AEUFAZYUGSISNO-PZKLBHNMSA-N 472.823 9.124 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 222741173 CJRVXHYYOVOTGO-JOCHJYFZSA-N 479.448 5.629 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 222970266 SBRSADXVXVWQME-INIZCTEOSA-N 499.866 6.138 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 223313722 HNSUKTJMVAMXQS-RUZDIDTESA-N 499.051 5.489 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 223361455 VPIPGCZFRDLGEG-LJQANCHMSA-N 479.448 5.794 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 223396940 SNCZFASBGPECDR-XMMPIXPASA-N 457.058 6.118 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 223409974 YXKUGKJQBKCXNI-RUZDIDTESA-N 499.051 5.489 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1C 223476473 CTHPCFRTSXJHSR-VWLOTQADSA-N 454.658 6.558 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccccc2Cl)cc1 223562083 ZBUYVERFEWKHQU-UHFFFAOYSA-N 451.032 5.175 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 223563365 OPEUIGAYERPNHO-WJOKGBTCSA-N 492.619 5.714 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1 223706996 YLSDAHPXYJCMPQ-RXFWQSSRSA-N 464.556 5.062 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223715556 XGTIHRCQTPYIOI-CUNXSJBXSA-N 460.593 5.313 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 223771663 CUNROFKGGNSFAV-SANMLTNESA-N 479.020 5.057 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 223818244 CRJSIOFBDNRTBW-OAQYLSRUSA-N 485.839 5.749 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223820937 ASHSBHNKGCBYKT-JOCHJYFZSA-N 489.059 6.338 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 223827611 UHTCOFUDNKGSDY-DQEYMECFSA-N 458.562 5.587 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)CC(C)(C)c2ccccc2)cc1 223871203 OUJTYKCHBIEIJC-ODHYRZOZSA-N 462.615 5.400 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 224016031 SOSSLWJWSYDIFW-SFHVURJKSA-N 475.054 5.058 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 224156493 OYCBAPSSISRYNE-RUZDIDTESA-N 452.664 5.403 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 224188284 HLGOJEVJTAQVMN-SSEXGKCCSA-N 482.668 6.383 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 224231183 KZKZKDASJGVCJC-XMMPIXPASA-N 499.438 5.539 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 224350608 VMPUZSFXSSHWGP-UIOOFZCWSA-N 483.593 6.088 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccc(Cl)c(C)c1 224544379 FZQISCULVFVXPS-UHFFFAOYSA-N 498.328 7.551 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)c1 224678903 CXTQRZKHEXAJQR-QHCPKHFHSA-N 466.691 5.711 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 224757299 AHKIIMPZNQNFEA-LJQANCHMSA-N 485.466 5.420 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 224877835 DCJFFYGQDKSSTO-GOSISDBHSA-N 493.500 6.093 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 224906543 QDUFZRKZZTXZFR-HNNXBMFYSA-N 471.425 5.309 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 224911798 ANODEBOYJOXMQM-HSZRJFAPSA-N 477.070 5.410 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(Cc4ccccc4)CC3)o2)cc1 224921448 OHLWBDOBLURDEB-UHFFFAOYSA-N 467.569 5.365 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 224937414 DBSUSPPRFTZYSB-OAHLLOKOSA-N 471.812 5.278 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224942800 KMLBXNBHJXTHLP-UHFFFAOYSA-N 455.258 6.302 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1C1CCCC1 225023452 QQCIHLRQGNCEHP-YADHBBJMSA-N 467.436 5.550 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 225090031 ODYBCIJSAQNSRK-HHHXNRCGSA-N 472.629 5.783 0 40 JKAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)Cc3ccc(OC)c(OC)c3)cs2)cc1 225249872 KZYDZARGMVOWQV-OEAKJJBVSA-N 483.615 5.029 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 225314438 LLKAPYAPNFDZBG-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB CC1CCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)CC1 225528976 DMUGSBNSGJBJFU-UHFFFAOYSA-N 475.460 6.555 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 225694192 VDFRCGGQAUSESN-YCRPNKLZSA-N 469.384 5.233 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccc(C(C)C)cc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225758456 MCRUITOFUADOHE-WJOKGBTCSA-N 498.711 6.463 0 40 JKAB CC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c2ccccc12 225780598 FOEKNICDTXTGBT-KRWDZBQOSA-N 472.412 7.011 0 40 JKAB CC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)CC1 225968278 VGYPBRLJDMZRCQ-HXUWFJFHSA-N 484.689 5.008 0 40 JKAB Cc1ccc(C(=O)N2CCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCCCC3)CC2)cc1 257252244 JUBRQEVTIHJTHP-UHFFFAOYSA-N 483.052 5.661 0 40 JKAB O=C(c1cccc(Cn2cccn2)c1)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257253134 JXSCFHRDSQRWPM-QHCPKHFHSA-N 479.506 5.708 0 40 JKAB CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1ccc(Cl)cc1)S(C)(=O)=O 260922418 GRPSKAMMEZTDFV-PKTZIBPZSA-N 463.043 5.031 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1 408559772 YSQVTRBWIGPOMX-UHFFFAOYSA-N 479.385 5.754 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cc(C)ccc2C)c1 408576963 HPEJBQHGBCEDDP-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1c(C)cccc1C(C)C 408678639 UDVLZQPTQLQVTJ-UHFFFAOYSA-N 470.566 5.384 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1C 408678905 JPPJFCIXUXJRBG-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408681575 YBKXKAVUPZMAKL-OAQYLSRUSA-N 488.993 5.254 0 40 JKAB CCOc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2cccc(C)c2)cc1 408699340 WLSDXXSKHNXZJL-UHFFFAOYSA-N 475.932 5.335 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OCc1ccccc1Cl 408736999 GCJITOFSMBAWLY-BKUYFWCQSA-N 468.336 6.316 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2s1)c1ccc(Cl)cc1 408749698 IWIGLFAKJJWKJJ-SJORKVTESA-N 489.018 5.754 0 40 JKAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(Cc2ccc(F)cc2)c2ccccc12 408812050 BXLZCHMDRPWOHE-UHFFFAOYSA-N 476.548 5.190 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O 408816145 XWLRQZLSHXMAQW-JGHMOANSSA-N 487.601 6.699 0 40 JKAB COc1cccc(NC(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 409004525 DJUAJPWJKHICHZ-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c(C)c1 409122424 YHSVQQULBUHWCY-UHFFFAOYSA-N 498.548 5.232 0 40 JKAB O=C1S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C(=O)N1Cc1ccc(F)cc1 409150375 BMRFTIZBHYCIME-RQZCQDPDSA-N 459.861 5.437 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)o2)cc1 409354764 ATVLAQPKWLALMZ-UHFFFAOYSA-N 482.787 5.358 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)NCCc1ccccc1 409358372 FFEJCSDPAOJNAB-UHFFFAOYSA-N 495.501 5.489 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1\SC(=O)N(c2ccccc2)C1=O 409361948 RLSZEDRDVPYDHD-QFEZKATASA-N 459.611 6.794 0 40 JKAB Cc1ccccc1N(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 409406817 CXGMYEGUZXSMQH-UHFFFAOYSA-N 497.060 5.325 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2cc(Cl)ccc2Cl)cc1 409410231 LPNFOUIKGFWHRE-UHFFFAOYSA-N 481.445 5.504 0 40 JKAB CC(C)C[C@H]1CN2CCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@H]2CC1=O 514264990 RKPMDZYYKQCAOQ-XTEPFMGCSA-N 469.625 6.379 0 40 JKAB COc1ccccc1OCC(=O)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643576195 RDSCSHDDPNJTMX-UHFFFAOYSA-N 462.546 5.243 0 40 JKAB CCc1nnsc1C(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582277 ZHJBRGPXOFFOHC-QHCPKHFHSA-N 484.625 5.359 0 40 JKAB CC(C)Cc1nocc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CNCCCCCO2 643584101 SCFOXGXREQHEPC-UHFFFAOYSA-N 461.606 5.046 0 40 JKAB CN(Cc1ccccc1)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 674825 KAOPTXJXSBSXKF-HKUYNNGSSA-N 483.321 6.122 0 40 JKAB COc1ccc(-c2c3c(nc4sc(C(C)=O)c(-n5cccc5)c24)C(=O)c2ccccc2-3)cc1 688131 QKSXXTATTGWGGT-UHFFFAOYSA-N 450.519 6.177 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 865620 IJBDUNSWUIEJPV-GJZGRUSLSA-N 455.267 6.103 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1cccs1)C(=O)[C@@H]1COc2ccccc2O1 931020 YYHBYYWLKURTEM-UPVQGACJSA-N 496.654 5.168 0 40 JKAB COc1cc(OC)cc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5ccccc5)CC4)n3n2)c1 1341436 UCMJHKXFBITXSR-UHFFFAOYSA-N 491.595 5.407 0 40 JKAB FC(F)(F)c1cc(-n2c(-c3ccccc3)nc(=S)c3c2CCCC3)cc(C(F)(F)F)c1 1573997 MMRGHVBCJMWMRC-UHFFFAOYSA-N 454.439 7.185 0 40 JKAB CCCCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1810567 BPYCWBRZVXHTAB-SFHVURJKSA-N 468.648 5.393 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(I)cc2)ccc1OCc1ccccc1C 1912548 IRWVQAPJAAZFSH-RIYZIHGNSA-N 499.348 5.839 0 40 JKAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)cc1 2148074 CIIFUZRGTLOEED-LITSAYRRSA-N 481.571 5.316 0 40 JKAB biogenic CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(OC)c(OC)c3)sc2c1 2236481 MJVRJIUXXOVSOF-XMMPIXPASA-N 498.560 5.732 0 40 JKAB CC[C@@H](CO)NC[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2299200 SZVATVYGKIYYSJ-IZZNHLLZSA-N 464.609 5.850 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 2331189 RQZIMSYANCYNHR-QHCPKHFHSA-N 484.533 5.478 0 40 JKAB CC1(C)Cc2nc3nc(SCc4ccc(Cl)cc4Cl)n(-c4ccccc4)c(=O)c3cc2CO1 2394606 AHTVEVZZKOYDCZ-UHFFFAOYSA-N 498.435 6.231 0 40 JKAB COc1cc2c(cc1OC)-c1cc(NCC[C@@H](c3ccc(C)cc3)c3ccco3)nc(=O)n1CC2 2434052 LFSRJJNPUAHILQ-NRFANRHFSA-N 471.557 5.019 0 40 JKAB biogenic Cc1cc(SCC(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)c(C)cc1Br 2628117 YCYWNHAQVJZNLH-UHFFFAOYSA-N 477.207 5.647 0 40 JKAB CCc1cccc(CC)c1-n1c(SCCNCCO)nnc1-c1ccc(Cl)cc1Cl 2638945 VSFXQBGEUKIPJC-UHFFFAOYSA-N 465.450 5.040 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)cc1 2652472 XDXDRRMEAYEYFN-UHFFFAOYSA-N 464.497 5.146 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)cc4)n2)Cc2cccc(C)c2O3)cc1 2716024 FQERBTOBZUOSBZ-UHFFFAOYSA-N 497.620 6.586 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1ccc(F)cc1F 2720865 DRJQUTMCIRIVLA-UHFFFAOYSA-N 480.471 5.015 0 40 JKAB COc1ccc(/C=C/C(=O)NCc2cc3cc(Cl)ccc3[nH]2)cc1COc1ccc(Cl)cc1 2739497 KOLBNYNBYIBMAE-QDEBKDIKSA-N 481.379 6.392 0 40 JKAB CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(OCC)cc1 2796961 OUKYFVKPHKKREQ-UHFFFAOYSA-N 469.965 5.232 0 40 JKAB O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NC1CCCCC1 2968005 USEVRQNOTWRXFA-OAQYLSRUSA-N 481.021 5.071 0 40 JKAB CC(C)C(=O)N[C@@H](NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3014920 YSMVBDJUCMCDBW-NSHDSACASA-N 472.052 5.402 0 40 JKAB CC(C)(C)c1cc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc(C(C)(C)C)c1 3215320 KQQYHFHOCFCCKS-UHFFFAOYSA-N 470.824 7.037 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)cc1 3259596 YZMQYOMMWFKUOL-UHFFFAOYSA-N 476.627 5.107 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2C)c1 3270165 ASINUZNJRCJCHU-UHFFFAOYSA-N 495.992 5.039 0 40 JKAB Cc1ccc(NC(=S)NCc2ccccc2)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 3277853 KONSJITUHCYWRP-UHFFFAOYSA-N 490.448 5.045 0 40 JKAB Cc1ccc(Nc2nc(COC(=O)CNC(=O)c3sc4ccccc4c3Cl)cs2)cc1 3408391 MEYUKJASOSRUNN-UHFFFAOYSA-N 471.991 5.536 0 40 JKAB CCc1c(C)sc2nc(SCCOc3ccccc3C)n(-c3ccc(O)cc3C)c(=O)c12 3437245 MGTVDOYAJXOYRE-UHFFFAOYSA-N 466.628 5.812 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(C)c(C(=O)OC)c3c2)cc1 3635671 MOGLHILLHDNWRS-UHFFFAOYSA-N 483.586 5.392 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)cc(Cl)c2)cc1 6142865 JIFAVNUXXAYZSW-UHFFFAOYSA-N 459.358 5.789 0 40 JKAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCC(Cc4ccccc4)CC3)cc2c1 6408655 HXXRYWGVWSGJHT-NDEPHWFRSA-N 496.659 5.372 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3ccc(C)cc3[nH]c2=O)c(C)c1 6409663 XXFRVWRLBBPIKV-UHFFFAOYSA-N 478.589 5.292 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1 6600675 BZAJNJRORANBOQ-UHFFFAOYSA-N 486.597 5.734 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Oc1ccc(Br)cc1Br 8453348 NLBZKBWDNWJRSE-OLZOCXBDSA-N 455.190 6.131 0 40 JKAB COc1c(C(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Cl)cc2C)ccc2ccccc12 8869523 NIODDJTZCKVUOP-UHFFFAOYSA-N 485.889 7.874 0 40 JKAB CCSc1nnc(SCc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)s1 8878850 ZQIILRGAMLQZCO-QGZVFWFLSA-N 481.462 6.313 0 40 JKAB O=C(c1ccccn1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 8958900 NTNGQELQUNURAO-DTYYQPIHSA-N 462.380 6.825 0 40 JKAB O=C(Nc1ccccc1Br)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1ccccc1Br 9031834 ATTZHFWNMFSHMT-QXUMQBBKSA-N 490.195 5.227 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2cc(Br)cc(Br)c2oc1=O 9235365 JKHCFONKJVTXEG-UHFFFAOYSA-N 481.184 5.017 0 40 JKAB COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 9291129 XXABJDWWKJLUQA-FSSWDIPSSA-N 469.324 5.053 0 40 JKAB Cc1cccc(-c2nnn3c2nc(N2CCC(Cc4ccccc4)CC2)c2cc(Cl)ccc23)c1 9319394 ALDKYMPMEBGHLZ-UHFFFAOYSA-N 468.004 6.365 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)/C=C/c1ccccc1 9353377 ZGJOQAKRAPIRTO-HGOSWRFLSA-N 455.579 6.165 0 40 JKAB Cc1ccc(Cn2cc(SCCNC(=O)C(=O)c3c(C)[nH]c4ccccc34)c3ccccc32)cc1 9382948 HRBPDNSZGQSRDU-UHFFFAOYSA-N 481.621 5.879 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(F)cc3)nnc2[C@@H](C)N2CCCCC2)cc1 9468668 MMHCEIOKYNMHTO-QZTJIDSGSA-N 483.613 5.081 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1 9469293 YMYDIGFOLNFXLX-NRFANRHFSA-N 490.585 5.000 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)c3ccc(C)s3)n2C2CCCCC2)c1 9477236 CINWADZIZXWOJC-UHFFFAOYSA-N 456.637 5.749 0 40 JKAB COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)cc1 9593155 IKGLGXVYXVMWFQ-UHFFFAOYSA-N 493.412 5.696 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1ccccc1)Nc1ccc(Br)cc1F 9599226 IWJLRMYTJXZZIL-UHFFFAOYSA-N 474.399 5.822 0 40 JKAB O=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)Nc1ccccc1C(F)(F)F 9635239 DNEWAMUTDOHXSN-UHFFFAOYSA-N 459.855 5.926 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(F)cc2)cc1 9679261 LHRDBNZMYSOSJA-VWLOTQADSA-N 455.489 5.451 0 40 JKAB CCOc1ccc(-n2c(SCc3cc(C(=O)OC)c(C)o3)nnc2-c2ccccc2OC)cc1 9748063 NRGVEVJBPKUEDJ-UHFFFAOYSA-N 479.558 5.322 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 9780254 MSPAROZJDWFINM-BYNQJWBRSA-N 491.377 5.771 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3ccc(Cl)cc3c2=O)cc1 9856157 KHEPADMZXJERRQ-UHFFFAOYSA-N 474.944 5.096 0 40 JKAB Cc1ccc2nc(COC(=O)c3ccc(CSc4nc5ccccc5s4)cc3)cc(=O)n2c1 9963985 BZZGTWWPFDJJKC-UHFFFAOYSA-N 473.579 5.262 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2ccc(Cl)cc2)cc1 10111855 ITYZZDGULBYPHE-FQEVSTJZSA-N 499.076 6.019 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(Cl)ccc2OC)cc1Cl 10119232 AFMAXMGGDCBTNW-UHFFFAOYSA-N 469.324 5.752 0 40 JKAB C[C@H](NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccc(S(C)(=O)=O)cc1 10968161 UDNOFWRGSITIFF-INIZCTEOSA-N 460.020 5.527 0 40 JKAB O=C(CCc1ncc(-c2ccccc2Cl)o1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 11199382 FUTUOTDKOWEUON-UHFFFAOYSA-N 461.953 5.551 0 40 JKAB O=C(Nc1ccccc1-c1nnc(-c2ccc(Cl)c(Cl)c2)o1)[C@@H]1C[C@H]1c1ccccc1 12376156 VIGNBLKVVHKBCJ-ZWKOTPCHSA-N 450.325 6.453 0 40 JKAB CCOC(=O)c1c(NC(=O)C(=O)c2c(-c3ccccc3)[nH]c3ccccc23)sc2c1CCC2 12413828 HRLKLNBZXHESBV-UHFFFAOYSA-N 458.539 5.383 0 40 JKAB CCCCOc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3c2ccc2ccccc32)cc1 12485202 JDSNPFGZFZRJRZ-UHFFFAOYSA-N 453.973 7.106 0 40 JKAB CCc1ccc(Nc2nnc(SCc3nc(-c4ccc(OC)cc4OC)no3)s2)cc1 12532760 LSXVNSRAMOCZFC-UHFFFAOYSA-N 455.565 5.204 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)Cc1cccc2cccnc12 12615134 WLLPIQFPPIQJNT-UHFFFAOYSA-N 480.612 5.548 0 40 JKAB CCN(Cc1ccccc1)Cn1c(=S)oc2ccc(S(=O)(=O)Nc3ccccc3OC)cc21 12618836 WJIQCNDLKNJYHC-UHFFFAOYSA-N 483.615 5.253 0 40 JKAB COc1cc(Br)c(CC(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)cc1OC 12802072 GFZHMQDPOWEAGB-UHFFFAOYSA-N 482.680 5.242 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(-c2ccc(F)cc2)s1 12878412 HTXYEDSIEASLLO-UHFFFAOYSA-N 461.356 5.336 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(SC)c3)n2[C@H]2CCCC[C@@H]2C)cc1 12972776 SUFZGCJPUDOODU-JTSKRJEESA-N 482.675 6.158 0 40 JKAB CC[C@@H]1CCCCN1C(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@@H](C(C)(C)C)C3 13065336 HOOKQDJPIZGWKB-QZTJIDSGSA-N 471.736 6.603 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nc3ccc(Cl)cc3c2=O)cc1 13128802 VZXMAYCPLYVLJB-QRVBRYPASA-N 498.092 6.434 0 40 JKAB O=C1[C@@H](Sc2ccc(Cl)cc2)[C@H](Sc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1 13395867 CGAFHOTUXQPNQZ-SFTDATJTSA-N 474.434 6.184 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccc(OC)c2)cc1 13497403 WVMSQXZDQHFMMJ-AREMUKBSSA-N 492.641 5.598 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O 13499246 RIDVFOKYGQQVAU-NDEPHWFRSA-N 498.675 6.126 0 40 JKAB O=c1[nH]c2c(cc1CNCc1ccc(Cl)cc1)c(-c1ccc(F)cc1)nn2-c1ccccc1 13564715 MLWQZAAVMNDAGK-UHFFFAOYSA-N 458.924 5.463 0 40 JKAB CC[C@@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712733 YXPWXKIJNWUGBF-NRFANRHFSA-N 458.967 5.316 0 40 JKAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 13844241 ZCFZJRRUIOTAPR-UHFFFAOYSA-N 492.215 5.739 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1ccc(Cl)cc1 14154008 AVGCEXSZVFNEKP-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)N(C)CC(=O)Nc3ccccc3Cl)[C@H]2c2cccs2)cc1 14198203 ORJLOHHHHIIYRU-CLOONOSVSA-N 496.032 5.291 0 40 JKAB O=C1c2ccccc2C(=O)N1CCCCN1CCC(c2nc3cc(Cl)ccc3s2)CC1 14703380 LSPXHSFDACRJPR-UHFFFAOYSA-N 453.995 5.206 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](Sc1ncnc2c1cnn2-c1ccc(F)cc1)c1ccccc1 14803901 CYYJFBKIXAJTKR-DEOSSOPVSA-N 499.571 5.825 0 40 JKAB Cc1ccccc1-n1c(COc2ccc(Br)cc2)nnc1SCC(=O)c1ccccc1 15304046 QFLXNYVTOKPVPJ-UHFFFAOYSA-N 494.414 5.892 0 40 JKAB CCn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N\c1ccc(-c2nnc3n2CCCCC3)cc1 15304083 KTXQZOCPFVSQGI-KTMFPKCZSA-N 491.664 7.121 0 40 JKAB COc1ccc2c(c1)C=C(C(=O)Nc1ncc(Cc3cc(C(F)(F)F)ccc3Cl)s1)C=CO2 15838781 NORLPGKLBOJXBI-UHFFFAOYSA-N 492.906 6.343 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1 16610530 IIMXBXXCZFDYRD-IBGZPJMESA-N 464.569 6.413 0 40 JKAB CCCCC/C=C\C/C=C/CCCCCCCC(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccc1 17110316 GSPPFJJUCULBDC-GIVYSKNKSA-N 473.745 9.209 0 40 JKAB COc1ccccc1[C@H]1[C@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@H]2ON1c1ccccc1 18045566 XGKXKPRQITVARF-URVUXULASA-N 469.324 5.053 0 40 JKAB C[C@@H](c1ccc2ccccc2c1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 19911986 JWVGWYBTUATLBK-MYUZEXMDSA-N 451.522 5.935 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)C2CCCCC2)cc1 20010564 MJVMDGAAVKWMFV-UHFFFAOYSA-N 472.504 5.115 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 20140056 VNIMGIZMRJYAMB-UHFFFAOYSA-N 462.716 6.911 0 40 JKAB Cc1n[nH]c(SCc2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)n1 20293626 YOZQGHPVJNHKPT-UHFFFAOYSA-N 469.364 5.680 0 40 JKAB CCCCCNc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20358091 PXLLNLZSRSDSMV-UHFFFAOYSA-N 487.695 5.251 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)Nc3cc(C)ccc3C)cc2c1 20448268 QXYVKTKAPNHWGR-UHFFFAOYSA-N 494.638 5.913 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448617 YQVSZCVTVJEJDU-AWEZNQCLSA-N 491.396 5.394 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 20453180 AUKJLHHNHSEYSM-GOSISDBHSA-N 470.616 5.232 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SCC)c2ccccc2)cc1 20481048 ATSWSKPKUMUAJW-UHFFFAOYSA-N 470.616 5.031 0 40 JKAB O=C(NCc1ccc(F)cc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 20483100 ZGGWCVXTTJSVPZ-UHFFFAOYSA-N 474.557 5.151 0 40 JKAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(Cl)c(Cl)c2)n2c1nc1ccccc12 20675285 IZKVHZRNHCVIBQ-PMACEKPBSA-N 460.361 5.259 0 40 JKAB CN1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(C4CCCCC4)c(=O)c23)C1 20827056 HXCITUWDOBMSKX-UHFFFAOYSA-N 488.078 5.580 0 40 JKAB COC(=O)c1c(-c2cccs2)csc1NC(=O)COc1ccccc1Br 21785467 UKRLPSXVQWZNGV-UHFFFAOYSA-N 452.351 5.043 0 40 JKAB Cc1ccccc1-n1cc(-c2ccccc2)c2c(N3CCN(C(=O)c4cccs4)CC3)ncnc21 21796645 ZJEBEUQTCTZPMR-UHFFFAOYSA-N 479.609 5.420 0 40 JKAB CCN(CC)CCNCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 22075151 JIYVGFLKGFXUFQ-UHFFFAOYSA-N 455.824 5.122 0 40 JKAB COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1cccnc1 22076906 DCGJYBYOYNATAK-MPVQEXEOSA-N 485.466 6.126 0 40 JKAB CCOc1cc(CNn2c(CC)n[nH]c2=S)cc(Br)c1OCc1ccccc1Cl 22110429 LWYFJDYYSPKLQQ-UHFFFAOYSA-N 497.846 5.640 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc([C@H](C)CC)cc4)c3)nc2c1 22571634 ZXZXSYNWPIOPJO-QGZVFWFLSA-N 462.977 7.242 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(NC(=O)Cc4ccccc4)cc3)o2)cc1Cl 22707105 WLHRFNSMCQNHQO-JQIJEIRASA-N 470.956 6.742 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(Br)cc4)cc3n2)cc1 22741261 CYDKLMDZMYVVTH-UHFFFAOYSA-N 483.797 6.431 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1C 23127065 KLZFGEUUKIGOPU-UHFFFAOYSA-N 471.991 5.055 0 40 JKAB C[C@@H](c1nnc(SCc2coc(-c3ccc(F)cc3)n2)n1-c1ccc(F)cc1)N1CCCCC1 24797159 RUNXYPCRLHCQFQ-KRWDZBQOSA-N 481.572 6.040 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)c3cnn(-c4ccc(OC)nn4)c3C(F)(F)F)cc2)cc1 25055812 ZADDHRCNMVMOTF-UHFFFAOYSA-N 499.449 5.133 0 40 JKAB COc1ccc(S(=O)(=O)c2c(O)c(C)cc(NC(=O)c3ccc(Cl)cc3)c2C(C)C)cc1 26786973 HJJNWMVRHMVCIL-UHFFFAOYSA-N 473.978 5.571 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2cccc(C)c2C)c1 28047513 UWAUEWCYYVULEJ-UHFFFAOYSA-N 499.640 5.738 0 40 JKAB CC(C)c1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)cc1 28209088 ONGYDXQQZWXDIU-UHFFFAOYSA-N 482.602 6.241 0 40 JKAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN(c2cccc(C)c2C)CC1 30777560 VIRXGMJRLSHBSU-UHFFFAOYSA-N 466.585 5.127 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1cnc(C)n1-c1nc(-c2ccc(F)cc2)cs1 32615885 NBHDNTWPCIRMDP-UHFFFAOYSA-N 459.506 5.054 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)N1CCC(OCc2ccccc2)CC1 32902761 ONMIXTRXPXGFDA-UHFFFAOYSA-N 454.364 5.189 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(Cl)cc23)cc1 32926491 ZCHXJOLRAWAWJJ-UHFFFAOYSA-N 471.022 5.645 0 40 JKAB C(=C1/CCC[C@H]2C1=NN(c1ccccc1)[C@@H]2c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 33498553 KKHRZOQVNYEPPG-OKNKHBRDSA-N 452.510 5.945 0 40 JKAB CCN1C/C(=C/c2ccc(OCCC(C)C)c(OC)c2)c2nc3ccccc3c(C(=O)O)c2C1 33499860 XNABELJTWYMQHH-ZHZULCJRSA-N 460.574 5.743 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc4oc(-c5cccnc5)nc4c3)o2)cc1C 33653324 ORZYJAGCJYXOQY-UHFFFAOYSA-N 468.538 5.893 0 40 JKAB COc1c(I)cc(C(=O)Nc2cc(C)ccc2C)cc1OCc1ccccc1 33680528 UTAMZPWBYFRBLK-UHFFFAOYSA-N 487.337 5.748 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1 35271633 FWHHNYRDIZINDX-UHFFFAOYSA-N 496.032 5.916 0 40 JKAB COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4c(OC)cccc4[C@H]3C2)cc1OC 35982175 ODZAENMHXRWXQE-NLFFAJNJSA-N 450.922 5.608 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccc(Br)cc4[C@H]3C2)o1 36352206 SZGMQWFYEWASIL-NQIIRXRSSA-N 478.173 6.900 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCc2ccc(F)cc2)cc1 38772406 BXRRIRYVRSAYDI-UHFFFAOYSA-N 481.376 5.029 0 40 JKAB Cc1nc(-c2ccc(NC(=O)c3sccc3S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1C 40156309 UPVKQKATGGTABI-UHFFFAOYSA-N 493.610 5.019 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3cccc(Cl)c3)nc3ccsc3c2=O)cc1C 57426344 VMHJSRHDKVMISQ-UHFFFAOYSA-N 470.019 5.507 0 40 JKAB CCCCC/C=C\C/C=C\C[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 67665163 OQMAKWGYQLJJIA-CUOOPAIESA-N 491.713 6.434 0 40 JKAB in-vitro Fc1ccc(OCc2nnc3sc(-c4cc(-c5cccs5)nc5ccccc45)nn23)cc1 72333599 UIEBRVKIQXZWIN-UHFFFAOYSA-N 459.531 5.848 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc(=S)n(-c3ccc(C)cc3)c2N)sc2c1CCCC2 96346210 PHYXBRPUGMZMPW-UHFFFAOYSA-N 473.645 5.528 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=C2/N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cs1 98002333 RKDCRJHRZFCQLI-KEBDBYFISA-N 486.380 6.096 0 40 JKAB Cc1ccc2[nH]c(SCC(=O)Nc3nnc(SCc4cccc5ccccc45)s3)nc2c1 98087220 RSDNVZJFBKHASO-UHFFFAOYSA-N 477.640 5.899 0 40 JKAB Oc1cccc(O)c1/N=N/c1c(Br)cc(Br)cc1Br 101055473 ZJQGERUQRWTRTK-WUKNDPDISA-N 450.912 5.801 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)cc2Cl)s1 102732664 KNAWDMGNKHWVTC-RXVVDRJESA-N 494.241 7.368 0 40 JKAB COc1cc([C@H]2Nc3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(O)=C32)cc(OC)c1OC 102749294 BWPQHDCQTMSJAO-YEJXKQKISA-N 482.924 5.378 0 40 JKAB O=C1S/C(=C\c2ccc(I)cc2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 106715859 LWGAEAMPEAAEKA-NVNXTCNLSA-N 490.149 5.835 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(Cl)cc3)cc2Br)c1C 107810218 QXNFUNDZGNJFCD-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@H]32)c2ccc(C)cc2)cc1 112255513 PXUNRANWULKJPS-ALMNYQQGSA-N 480.007 6.689 0 40 JKAB CCC1(CC)C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@H]1OC(C)=O 118924192 QLRYFCBBKNTSOH-JWGGNLMISA-N 484.809 9.376 0 40 JKAB Cc1ccccc1C1[C@@H]2C(Cl)(Cl)[C@@]2(c2ccccc2)O[C@@]2(c3ccccc3)[C@@H]1C2(Cl)Cl 195528930 YHVRYBGHWQMKOI-CMOWJJOGSA-N 490.257 7.507 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccc(OC)cc1 216187181 LAUDBGWJMPHKJW-XMMPIXPASA-N 487.021 5.196 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)c2)cc1 216373538 FCJBGEPPZUCYHO-UHFFFAOYSA-N 476.598 5.143 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 222739659 ZQRJVHYSKXJGBB-DEOSSOPVSA-N 499.438 5.375 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 222740700 DTOQSTJZEJNWMG-OAQYLSRUSA-N 465.421 5.321 0 40 JKAB O=C(NCc1ccc2ccccc2c1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 222780366 IWGMOEZZOCCMQO-MUUNZHRXSA-N 487.024 6.197 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 222785561 ZAZODDNWKBFTNF-MHZLTWQESA-N 495.038 5.824 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c1 223011519 FAOFIHNGZZVXRO-QFIPXVFZSA-N 464.631 5.377 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 223029657 CVBOPBKWRACBEW-PMACEKPBSA-N 461.071 5.522 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc2c(c1)CCCC2 223056636 CEHFIGUHRBBQFL-XMMPIXPASA-N 483.033 5.901 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 223291068 WUJAGWVUNCPDOO-CUBQBAPOSA-N 472.629 5.400 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223306203 GYJSRCPCOCPWKQ-RUZDIDTESA-N 499.655 5.611 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 223365086 DZOQLKAPCHRNRD-IBGZPJMESA-N 479.448 5.631 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1 223492015 WPQLIYYJKHEFLP-DNQXCXABSA-N 458.612 5.702 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 223538204 IJKZSHSYWBEXCJ-LJQANCHMSA-N 469.384 5.233 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 223582064 UOSRWSNIGXSAQG-RUZDIDTESA-N 499.482 6.801 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 223674870 JKUNLWVGKFNHBL-KRWDZBQOSA-N 456.995 5.219 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1Cc1ccccc1 223855073 AZADKXWGCLNSGT-UIOOFZCWSA-N 454.599 5.431 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223884631 LGMDMEZNRTYPEL-HSZRJFAPSA-N 479.448 5.713 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 223902068 DHZRWTNQHVIDSU-JOCHJYFZSA-N 481.489 6.199 0 40 JKAB Cc1cccc(OCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1C 223930837 OEHHZSXKKJHGMB-HHHXNRCGSA-N 495.044 5.540 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 223988450 UDDAEKUEWPCUJS-DQEYMECFSA-N 486.622 5.961 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1Cl 224047754 GZGXHKGIXWQCLQ-RPBOFIJWSA-N 497.064 5.854 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224094826 UNAWBBHPVWPOPV-SSEXGKCCSA-N 498.711 6.391 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)ccc1NC(=O)C(C)C 224106327 PIDSAHBSAOQWNZ-KAYWLYCHSA-N 496.636 6.422 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 224243999 OYWFECGAIQXHFN-VWLOTQADSA-N 468.663 5.103 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1CSc1ccccc1 224326187 WJZUDCIORMCWOO-UHFFFAOYSA-N 451.897 6.912 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1ccccc1 224365544 BJVFLSMOIGSIDY-WDYNHAJCSA-N 480.681 6.849 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224466877 KFEZGUOYYJNCJF-JOCHJYFZSA-N 479.448 5.613 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224489838 JUHJPYDZCRWAKL-QFIPXVFZSA-N 499.841 6.195 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1COc1ccccc1C(C)(C)C 224517082 XBNIFJPGVFSBEX-LJQANCHMSA-N 466.021 7.106 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(OC)c2)cc1 224542198 MACNGSJSZPNAIC-IZZNHLLZSA-N 470.598 5.457 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccc(OC)cc1 224600180 HZFMLIFBKAYFMF-UHFFFAOYSA-N 483.564 6.504 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224671469 ZEEKWLYPVFESHA-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 224843235 UVVSLJNTBXDPEK-JOCHJYFZSA-N 465.421 5.260 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)Nc1cccc(Br)c1 224885492 RRDFWTVUZRSPPN-UHFFFAOYSA-N 450.130 5.438 0 40 JKAB O=C(Nc1ccc(N2CCCC2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 224898472 PGUQQCIGKQWRAJ-MHZLTWQESA-N 457.599 5.313 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 225189720 ZJAXVOAATAXEKQ-AREMUKBSSA-N 484.681 5.932 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 225193784 MBYFJWGTXDQVSO-ROUUACIJSA-N 465.421 5.484 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225275761 IYTZKORUPWTFPP-RTBURBONSA-N 477.476 6.381 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 225332682 BSGDZVWPJSHLFJ-ZWKOTPCHSA-N 495.447 5.493 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccncc1 225337313 NGZHXEXNPMROLO-NSOVKSMOSA-N 497.668 5.908 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1 225473460 PVXJEVYASNRLON-KRFWEUHSSA-N 462.615 5.740 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 225514825 WZTVTIGVBCQKMS-SANMLTNESA-N 481.011 5.578 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(OC)cc1 225603513 NRVBUZBHCRRAHU-CYFREDJKSA-N 475.029 5.230 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225615552 DGTYZZLTPNRVNJ-MHZLTWQESA-N 477.048 5.782 0 40 JKAB COc1ccc(NC(=O)C2(C)COC(c3ccc(OC4CSC4)cc3)OC2)c2ccccc12 225922115 QTUAFNACWIUGRQ-UHFFFAOYSA-N 465.571 5.033 0 40 JKAB C[C@@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1)c1ccccc1 225962006 LZDRKJUCFSFPPF-HXUWFJFHSA-N 452.672 5.285 0 40 JKAB O=C(COCC(=O)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl)OCc1ccccc1 247745086 QLABTTPANJSNMC-UHFFFAOYSA-N 495.742 6.105 0 40 JKAB O=C1O[C@]2(CCCN(Cc3ccccc3OCc3cccnc3)CC2)CN1c1ccc(F)cc1 257225883 FIFORYNBEWTAMQ-MHZLTWQESA-N 461.537 5.181 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 257326941 WZEIVOLOHUCXQS-LLGBQNBKSA-N 490.084 7.332 0 40 JKAB O=C(c1ccc(Cc2ccccc2F)nc1)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257340330 ZFOAAUJGJZCHKY-JOCHJYFZSA-N 473.523 5.549 0 40 JKAB COc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 260717728 PHFVZUXVBBKBFY-SFHVURJKSA-N 488.101 5.563 0 40 JKAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260922415 GRPSKAMMEZTDFV-GOTSBHOMSA-N 463.043 5.031 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2ccc(C(C)C)cc2)cc1 260926798 JOXLBXKOAVGBDG-JOCHJYFZSA-N 490.669 5.680 0 40 JKAB CCN(Cc1ccccc1)C(=O)c1nc(-c2cnc(NCc3ccccn3)s2)n2ccccc12 306125538 CTKDTMXBNZMLRA-UHFFFAOYSA-N 468.586 5.127 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl 408562150 NIMIIAIEFLEWIM-UHFFFAOYSA-N 490.984 5.422 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(Cl)cccc3Cl)ccc2Cl)cc1 408579949 LVZXRFLAVAEQGS-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1cc(Cl)ccc1Cl 408597569 ZIYAACZDBBJUDH-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB CCc1nnc(S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)O)o1 408632598 RRGVMZKMTVJRML-BOPFTXTBSA-N 461.337 5.191 0 40 JKAB CCOc1cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)ccc1OC(C)C 408633827 MEZJLWWYCCTXQM-UNOMPAQXSA-N 459.955 5.529 0 40 JKAB O=C(c1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)N1CCCCCC1 408684005 OBKRTEHXVABHCX-UHFFFAOYSA-N 486.182 6.117 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2cccc(Cl)c2)cc1Cl 408697834 KACAVXHJBZOIKP-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@@H](c1ccc(OC(=O)c3ccccc3)cc1)N2 408993474 DGCCEPFIMKLMNZ-RZDMPUFOSA-N 461.517 6.075 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 409000364 VZDDGJAMVJKYFW-HSZRJFAPSA-N 480.948 5.015 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccc(F)cc1 409039023 QIDWNOHMDMNHRJ-JCMHNJIXSA-N 462.546 5.408 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)c2ccccc21 409115658 NGAHLACVJXENSX-UCQKPKSFSA-N 496.832 7.225 0 40 JKAB CCc1sc2nc(SCC(=O)NCc3ccccc3)n(-c3ccc(C)cc3)c(=O)c2c1C 409118812 UTNLCRMZMGSPAW-UHFFFAOYSA-N 463.628 5.035 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CCc2ccccc2)C1=O 409201791 OBKHJFZRDIGNQB-JVWAILMASA-N 487.665 6.832 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409225487 OSZWCMKQQHEXDT-UNOMPAQXSA-N 460.349 5.157 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(C)c(Cl)c2)cc1 409316427 MSGVIYGWXQMEPL-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O)c1ccc(Cl)cc1 409347947 NUTMEZLAYWHVLE-QRVIBDJDSA-N 481.932 5.977 0 40 JKAB Cn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CCCCC1 409360859 NSWWYRWQYUNXJK-UHFFFAOYSA-N 459.468 5.096 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1Cl 409392599 RXUGAGPMEOPDQN-UHFFFAOYSA-N 499.423 5.904 0 40 JKAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCN3CCCCC3)cc2)CC1 585270285 BDLKUMPGOKBKEQ-NDEPHWFRSA-N 470.629 5.141 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCCn4cc(C)cn4)cc3)CC2)c(C)c1 585273634 QFGQCNWKQINXST-GDLZYMKVSA-N 477.649 5.073 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)Nc2cc(C)ccc2C)c1C 871290 ISSOHXWACKUOMS-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB O=C(CSc1nc(COc2ccccc2)nc2sc3c(c12)CCCC3)c1c[nH]c2ccccc12 1339830 BGKVLCYTDRXNOD-UHFFFAOYSA-N 485.634 6.605 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccco2)N(Cc2ccccc2F)C(=O)Cc2cccs2)cc1 1353931 VTEBHAODTBYEJG-SANMLTNESA-N 492.572 5.118 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccncc2)N(C(=O)Cc2cccs2)c2ccc(C)cc2C)cc1 1354169 WIBWJEJEJFHZAB-NDEPHWFRSA-N 499.636 5.402 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 1371321 FVYVAEUIEAYAGY-UHFFFAOYSA-N 463.940 6.172 0 40 JKAB CCN(C(=O)c1ccc(C)c(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1)c1ccccc1 1953923 CRRXSECTWQZKNK-UHFFFAOYSA-N 473.960 5.093 0 40 JKAB CCc1ccc2oc(-c3ccccc3)c(OCC(=O)Nc3ccc(OC)cc3OC)c(=O)c2c1 1987564 BQNYAZPSIAPXMB-UHFFFAOYSA-N 459.498 5.057 0 40 JKAB CCCCCOC(=O)CCCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2062894 LSWIQRZIPZOAJK-UHFFFAOYSA-N 469.192 6.190 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccccc1Cl 2093831 LDXLIWROIAXZIZ-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB Cc1ccc(CNC(=O)c2cc3c([nH]c4ccccc43)c(-c3cccc(Br)c3)n2)cc1 2117136 SFYPMMXSLAMPTE-UHFFFAOYSA-N 470.370 6.384 0 40 JKAB biogenic C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1 2178953 ZAMIRINQGZGXLI-AWEZNQCLSA-N 489.449 7.301 0 40 JKAB biogenic Cc1cccc(-c2nc3cc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)ccc3o2)c1 2214744 NGGBZZWYRCWZQI-UHFFFAOYSA-N 472.500 6.829 0 40 JKAB O=c1c2c(nc(SCCc3ccccc3)n1Cc1ccco1)-c1ccccc1CC21CCCCC1 2298766 OKAVTCHYEVEEMM-UHFFFAOYSA-N 482.649 6.644 0 40 JKAB biogenic Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(C)c(F)c2)cc1 2331443 KERKZMWSOKKGNO-UHFFFAOYSA-N 452.580 5.406 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)c4ccc(F)cc4)ncnc3c2c2c1CCCC2 2347132 SJOIOCKWFTYPSS-UHFFFAOYSA-N 465.619 6.431 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccco2)ccc1O 2354315 HSYYDUBAOSZFGG-JOCHJYFZSA-N 465.889 5.198 0 40 JKAB COc1ccc(CCn2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1 2401880 RFZFAMQEPVYKQO-UHFFFAOYSA-N 469.589 5.038 0 40 JKAB CCCOC(=O)c1c(N)n(-c2ccc(OCc3ccccc3)cc2)c2nc3ccccc3nc12 2411580 ODKDPGBXVGITOM-UHFFFAOYSA-N 452.514 5.302 0 40 JKAB COc1ccc(CSc2nnc(-c3cc(-c4ccc(Cl)cc4)nc4ccccc34)o2)cc1F 2658926 TYISTRKWQPVHFK-UHFFFAOYSA-N 477.948 7.045 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1 2686664 FCJYYDQULYTCPW-UHFFFAOYSA-N 486.181 5.274 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(Cl)cc4)n2)Cc2ccccc2O3)cc1 2692284 BKDJUVDPWKAUFS-UHFFFAOYSA-N 473.985 6.533 0 40 JKAB O=C(NCCCCCCCNC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 2749159 PDQCWUQJINQIIN-UHFFFAOYSA-N 476.231 6.411 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)cc1 3209689 KGEKJGGFHPNCRH-UHFFFAOYSA-N 475.393 5.307 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 3217045 ORGDVTHJQLSIKS-UHFFFAOYSA-N 450.878 5.261 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(OCc2ccccc2)cc1 3244800 OIJGNFQUHDHOHQ-DEOSSOPVSA-N 485.411 6.356 0 40 JKAB COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2-c2cccc(OC)c2)CCCC4)cc1 3250120 NGALKSDPODJIAE-UHFFFAOYSA-N 492.622 5.414 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1 3307334 SOHNXEXMKSEEEG-UHFFFAOYSA-N 456.498 5.135 0 40 JKAB Clc1ccc(COc2ccccc2CNc2cccc(-c3nc4ccccc4s3)c2)cc1 3315082 BKFUILMEPUKNNK-UHFFFAOYSA-N 456.998 7.808 0 40 JKAB CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCC3)c1ccccc1 3316805 QFUQQHOBEQPRBF-UHFFFAOYSA-N 475.639 5.390 0 40 JKAB CCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)s2)cc1 3328144 VBBSXOIVMBVYBW-UHFFFAOYSA-N 460.968 5.288 0 40 JKAB O=S(=O)(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(Cl)cc1C(F)(F)F 3331640 BGRNKBIVYIIVRT-UHFFFAOYSA-N 477.895 6.012 0 40 JKAB CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3340807 KMCXPLRLVXJKGM-UHFFFAOYSA-N 495.475 5.468 0 40 JKAB Fc1ccc(-n2c(SCCOc3cccc(Br)c3)nnc2-c2ccccc2)c(F)c1 3352441 PEHSJEKIPLOKOK-UHFFFAOYSA-N 488.357 6.146 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)c1C 3355424 ZABKZXHNKQFIHT-IBGZPJMESA-N 475.618 5.238 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)n2C2CCCC2)cc1 3377666 FXZIEEYNSJMZFH-UHFFFAOYSA-N 490.629 5.664 0 40 JKAB Cc1cccc(-n2c(SCCCC(=O)Nc3c(C)cccc3C)nc3ccccc3c2=O)c1 3423301 QXQVIRDVYORNBT-UHFFFAOYSA-N 457.599 5.822 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccc(Cl)cc2)c1C 6146566 AEDIRRQDRRRZNV-UHFFFAOYSA-N 456.995 5.304 0 40 JKAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(OCc2ccccc2)cc1 6146639 FWHDDCBHYQFCRK-UHFFFAOYSA-N 490.556 5.766 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1 6146753 DLFOKDWZMHYSHH-UHFFFAOYSA-N 475.595 5.270 0 40 JKAB Cc1cc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)ccc1Cl 6194208 CWBMMYKGYZEPGG-UHFFFAOYSA-N 499.423 6.192 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1Cl 6297370 RXGARBITZJLDBK-UHFFFAOYSA-N 484.002 5.761 0 40 JKAB CCCSc1nnc2c(n1)O[C@@H](c1c[nH]nc1-c1ccccc1)N(C(=O)CC)c1ccccc1-2 8397718 NFLDWMKKAQWXOJ-DEOSSOPVSA-N 472.574 5.265 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3n2C)cc1OC 8725256 OPRJRRXANISESD-FQEVSTJZSA-N 492.626 5.122 0 40 JKAB Cc1cccc(C)c1OCCCn1c([C@@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21 8754902 VXGXSLGNCIWWKO-OAQYLSRUSA-N 474.004 6.296 0 40 JKAB Cc1ccccc1OCCCCn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 8756063 YOEUCFXFQQMHMR-OAQYLSRUSA-N 457.549 5.864 0 40 JKAB COc1ccc(-c2ccnc(-c3ccc(OS(=O)(=O)c4ccc(Br)cc4)cc3)n2)cc1 8762373 YAKRSZBFKNUIBY-UHFFFAOYSA-N 497.370 5.349 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8832369 KNZNSONWDVLEFW-UHFFFAOYSA-N 469.290 7.125 0 40 JKAB CCOc1cc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3[C@@H]2c2ccccc2OC)cc(OCC)c1OCC 8917855 UPMJQMWLDRYCIQ-ONALNCHISA-N 497.632 5.400 0 40 JKAB biogenic Oc1cc(OCc2cccc(Cl)c2)ccc1-c1ncnc(C(F)(F)F)c1-c1ccccc1 8995185 NXFLDQGDUWHATI-UHFFFAOYSA-N 456.851 6.767 0 40 JKAB biogenic CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OCCCC)cc4)=NN32)cc1 9068521 BXQLXWVLPAGTMJ-CDZUIXILSA-N 498.667 8.067 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)NCc1ccco1 9143409 WWPJXIWFJKMFOE-UHFFFAOYSA-N 475.412 5.214 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1)c1ccc(Cl)cc1Cl 9232379 UNFNYYDMNWTAIO-JTQLQIEISA-N 461.128 5.079 0 40 JKAB Cc1ccc(OCCCCn2c([C@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)cc1 9282457 RQDWXXPJDOLUTH-QHCPKHFHSA-N 453.586 6.033 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(=O)Nc2ccccc2F)cc1 9307229 HBVAPPAPZDDLRI-UHFFFAOYSA-N 498.967 5.378 0 40 JKAB Nc1c(C(=O)c2ccc(Br)cc2)sc2nc3c(c(-c4cccs4)c12)CCCC3 9334464 QMQIECILIAUAIX-UHFFFAOYSA-N 469.429 6.479 0 40 JKAB COc1ccc(-c2cn3c(C(=O)Nc4ccccc4)c(-c4ccccc4)c4c3n2CCCC4)cc1 9360552 QSZWXWACCSPXLS-UHFFFAOYSA-N 461.565 6.672 0 40 JKAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 9417192 CHNNKBIWDYNOKV-UHFFFAOYSA-N 464.978 5.207 0 40 JKAB O=c1/c(=C/c2ccc(-c3ccccc3Cl)o2)sc2nc(-c3ccccc3Br)nn12 9459734 KTMYYLUUZYUURR-WQRHYEAKSA-N 484.762 5.042 0 40 JKAB Cc1cccc(-n2c(SCc3ccc(Cl)cc3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)c1 9462165 LMJCSKVGGWQQNF-NRFANRHFSA-N 497.085 6.799 0 40 JKAB C[C@H](Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N[C@H]1CCCc2ccccc21 9508157 QWNDTOJCDULSPK-YWZLYKJASA-N 461.612 5.326 0 40 JKAB Cn1c(-c2ccc(F)cc2)c([C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCCC2)c2ccccc21 9526144 GFPGAMLAOXZKCF-NDEPHWFRSA-N 467.544 5.152 0 40 JKAB COC[C@@H](C)n1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nc2ccccc2c1=O 9545540 XMTMNHLPDAXNGZ-QGZVFWFLSA-N 481.643 5.107 0 40 JKAB CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2Cl)cc1 9616185 VBHIMWGIECSEPT-UHFFFAOYSA-N 476.381 5.199 0 40 JKAB CCn1c(SCC(=O)O[C@H](C)C(=O)c2ccc(OC(F)F)cc2)nnc1-c1ccc(Cl)cc1 9671782 ODMPXKRDCSVCQR-CYBMUJFWSA-N 495.935 5.127 0 40 JKAB COc1cc(Br)c(CSc2nnc(-c3cccs3)n2C2CC2)cc1OC 9813241 BHXVYRCRFFFUGU-UHFFFAOYSA-N 452.399 5.414 0 40 JKAB CSc1cccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccccc23)c1 9829938 DBQBMXHXMCHCOM-UHFFFAOYSA-N 475.599 5.193 0 40 JKAB CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccc(F)cc1 9934698 VPZREEBDACKGBQ-AREMUKBSSA-N 499.546 5.323 0 40 JKAB COc1ccc2c(c1OC)C(=O)O[C@@H]2c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 9968559 WBJGEVKGLLWMOS-LITSAYRRSA-N 490.559 6.319 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1C 10371157 ZQFLZCZYKBMPOG-UHFFFAOYSA-N 482.671 5.781 0 40 JKAB COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccccc1I 11852531 RHCOSRJCMSJAMU-UHFFFAOYSA-N 463.296 5.059 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(Oc3ccccc3)c2)n2ncnc2N1 12289294 GFQMDTHAZYMFNN-VWLOTQADSA-N 451.530 5.615 0 40 JKAB CC(=O)Nc1cccc(OS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)c1 12351750 LACDZPODGSLEFW-UHFFFAOYSA-N 486.855 5.272 0 40 JKAB O=C(COC(=O)c1ccccc1NCCC1=CCCCC1)Nc1cc(C(F)(F)F)ccc1Cl 12532030 OHZCFXXPWNEVOO-UHFFFAOYSA-N 480.914 6.457 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1 12565376 LXRINEDTLYUZKW-QNWAOAGUSA-N 491.937 6.798 0 40 JKAB O=C(Nc1cc(Cl)ccc1N1CCCC1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12568224 BIQTYHGFSFTZDR-UHFFFAOYSA-N 487.353 5.863 0 40 JKAB CCn1c(S[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)nnc1-c1ccc(OC)cc1 12609100 QDZKXVGQYBSINZ-GOSISDBHSA-N 465.623 5.083 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cc(-c2ccncc2)nc2ccccc12 12639478 HXIJHBMWJDLLGU-UHFFFAOYSA-N 459.593 7.017 0 40 JKAB CC(C)Oc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)cc1 12648722 LVTUWNNXZKFVMV-UHFFFAOYSA-N 465.597 5.647 0 40 JKAB CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 12739096 XWXMFHKDYSAEBU-KRWDZBQOSA-N 489.593 5.395 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc4cc(Cl)ccc4o3)n2C[C@H]2CCCO2)cc1 12749870 KGTJNRQTOSSFNC-LJQANCHMSA-N 483.977 5.507 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(C(C)C)cc3)n2C[C@H]2CCCO2)cc1 12763459 VPUHMYBHRLLZDJ-FDDCHVKYSA-N 480.634 5.375 0 40 JKAB CSCC[C@@H](NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1nnc2ccccn12 12783591 QDCZACHBXRDWKN-OAQYLSRUSA-N 482.694 5.573 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)o1 12807495 XOSUITKMNZSWHD-UHFFFAOYSA-N 497.646 5.677 0 40 JKAB CCOc1c(Br)cc(Cl)cc1NC(=O)CCc1c(C)nc(SC)nc1C 12913879 PSRPBXIVSHQTKW-UHFFFAOYSA-N 458.809 5.201 0 40 JKAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)C(=O)c1ccc(C(C)(C)C)cc1 13031206 KOWLDWAUCVGFEE-JXFKEZNVSA-N 485.049 5.890 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 13070256 JHGZBIURWDCGTM-GOSISDBHSA-N 467.606 5.693 0 40 JKAB Cc1cccc(C)c1OCc1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)n1-c1ccccc1 13120934 RLFWUYRZNGINCN-SFHVURJKSA-N 494.020 5.631 0 40 JKAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N[C@@H]2CCCc3ccccc32)ccc1Cl 13129676 ZQLCAAPWQHUOPC-JOCHJYFZSA-N 489.424 5.626 0 40 JKAB Cc1c2c(nc3ccccc13)[C@@H](Sc1nnc(-c3ccccc3)n1-c1ccc(F)cc1)CCC2 13137938 ADNMHOULLRKVBM-VWLOTQADSA-N 466.585 7.100 0 40 JKAB Cc1cccc(N[P@]2(=O)C3=C(N4CCCCC4)CC(C)(C)CC3=NN2c2ccccc2)c1C 13302898 COXLPSIWIZJNFN-MGBGTMOVSA-N 462.578 7.302 0 40 JKAB CCCc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1ccc(-c2cccc(OC)c2)cc1 13496513 FHDYPDSYBGXBAD-UHFFFAOYSA-N 483.612 6.058 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(F)c2)cc1 13498313 YSXCAWLYFOFCKB-RUZDIDTESA-N 450.579 5.571 0 40 JKAB CCOc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)cc1 13571825 BMZFOFGGPIXEBP-JOCHJYFZSA-N 477.611 5.318 0 40 JKAB CC[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712024 DEHHTDJZHHBWSG-JOCHJYFZSA-N 458.967 5.316 0 40 JKAB Cc1ccccc1Cn1nc(-c2ccc(Cl)c(Cl)c2)cc1-c1ccc(Cl)c(Cl)c1 13960744 HISOVVNEHDWEBC-UHFFFAOYSA-N 462.207 8.187 0 40 JKAB Cc1ccc(-c2nn(Cc3ccccc3F)c(-c3ccc(C)c(C)c3)c2Br)cc1C 13960784 FVFPJENVAUHKPC-UHFFFAOYSA-N 463.394 7.401 0 40 JKAB COCCCn1c(S[C@H](C)C(=O)Nc2ccccc2OC(F)F)nnc1-c1ccccc1Cl 14248873 WKJWGKDHDMCMBI-CQSZACIVSA-N 496.967 5.356 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(-c2nc3ccc(C)cc3o2)ccc1Cl 14270604 LVHHKQYEIHGWMU-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1 14270714 WNKALGNGIVWQIP-UHFFFAOYSA-N 459.527 5.010 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 14275219 FARMLGLEZOTILP-UHFFFAOYSA-N 476.168 6.393 0 40 JKAB Cc1c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cccc1-c1nc2ncccc2o1 14275270 IOTIKKAHGLQPLS-UHFFFAOYSA-N 494.576 5.904 0 40 JKAB COc1ccc(-c2csc3c2NC(=O)C[C@H]3c2ccc(OCc3ccccc3F)cc2)cc1OC 15106946 MIMGKDYLCVTZEQ-NRFANRHFSA-N 489.568 6.625 0 40 JKAB Cc1ccccc1CSc1ncc(Sc2ccccc2)c(C(=O)NCc2ccccc2)n1 15860654 SIDZKTHQSHFIBZ-UHFFFAOYSA-N 457.624 6.159 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(-c4ccccc4)csc3N2)cc(I)c1O 15947874 JRLQZBDNLZWSFP-KRWDZBQOSA-N 478.311 5.163 0 40 JKAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 15979343 BCXMSWYZOYGLQP-QGZVFWFLSA-N 484.261 5.145 0 40 JKAB CC(C)c1ccccc1N(C(=O)CN1C(=O)COc2ccccc21)c1nc2ccccc2s1 16006109 QNJJLUAXJOCPDG-UHFFFAOYSA-N 457.555 5.510 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 16020205 LKFIIXBFSIJOEG-RCDICMHDSA-N 471.937 5.310 0 40 JKAB COc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc(Cl)cc1 16195459 UFARVAOAVGLHQB-UHFFFAOYSA-N 490.781 5.709 0 40 JKAB COc1ccccc1C(=O)NC(=S)Nc1cc2nn(-c3cccc4ccccc34)nc2cc1C 16284570 SFKMTKULRGFPPG-UHFFFAOYSA-N 467.554 5.018 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O 16384840 SILSPSNBTRXTIQ-DUXPYHPUSA-N 464.157 5.525 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(OC)c4)c3)nc2c1 16611199 WOQUASSYQVXQIZ-MRXNPFEDSA-N 459.571 6.144 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4cccc(Cl)c4)nc23)cc1 16846713 KVKJYIZPMHOHDD-UHFFFAOYSA-N 455.992 5.355 0 40 JKAB COc1ccc2c(c1)CC[C@@H]1C2=NN(c2nc(-c3ccc(C)cc3)cs2)[C@]1(O)C(F)(F)F 16957597 UQVISVWRDXXJCH-XMSQKQJNSA-N 459.493 5.165 0 40 JKAB Cc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)n2)cc1 17042800 CMPCJWATRNTUEL-UHFFFAOYSA-N 485.591 7.500 0 40 JKAB c1ccc(CC2CCN(c3nc(Nc4ccccc4)c4cnn(-c5ccccc5)c4n3)CC2)cc1 17178750 LQTZCJSRFFGDOU-UHFFFAOYSA-N 460.585 6.018 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)sc2c1CCCC2 20110616 ACBDZCQQBBKDHR-UHFFFAOYSA-N 460.599 5.619 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 20140007 YRJDXTHRRSBKOT-UHFFFAOYSA-N 458.297 6.267 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4cccc(C)c4C)cc3c2)cc1C 20447993 TVYFNUGUNRSLAS-UHFFFAOYSA-N 494.638 5.913 0 40 JKAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(SCCOc5ccccc5)ncnc4c23)CO1 20462524 GSXNHOKIGZHKAK-UHFFFAOYSA-N 492.670 5.862 0 40 JKAB CC[C@@H]1CCc2c(sc3nc(SCc4cccc(C(=O)OC)c4)n(-c4ccccc4)c(=O)c23)C1 20581540 UAHVSMDNBSQBOV-QGZVFWFLSA-N 490.650 6.041 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(OCc5ccccc5)cc4)c3)oc2cc1C 21578582 SIIZXWKRNWNHDA-UHFFFAOYSA-N 462.549 7.251 0 40 JKAB COc1cc(CN(C(=O)CSc2ccc(Br)cc2)C2CC2)ccc1OC(F)F 21600311 FIGGDYCXDRTEMQ-UHFFFAOYSA-N 472.351 5.342 0 40 JKAB CSc1ccccc1NC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 22232332 MSCICIJOSWEGAG-UHFFFAOYSA-N 491.034 5.046 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2ccc(C(C)C)cc2)cc1 22319629 SPIGQFYEAQBXMB-QHCPKHFHSA-N 478.658 5.808 0 40 JKAB CCOc1ccc(CCC(=O)NCCSCc2ccc(Cl)cc2Cl)cc1OCC 22524234 ULCYHMSMSGGNGY-UHFFFAOYSA-N 456.435 5.773 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1C 22537366 MKHFBPYVKDPIJA-HXUWFJFHSA-N 484.593 5.116 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(Cl)c1 23351948 QTIPSIRLRKSVMG-QWHCGFSZSA-N 450.395 5.031 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 23411648 JUCJCXJMIYIIFB-DHZHZOJOSA-N 495.328 7.524 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCC[C@@H]2c2cccs2)cc1 24831923 GETDZGVTIWJSDN-RPBOFIJWSA-N 487.625 5.578 0 40 JKAB C[C@@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N(C)Cc1nc2ccccc2c(=O)[nH]1 29451201 VPXDMRZXWXXXGE-KRWDZBQOSA-N 457.965 5.168 0 40 JKAB Cc1noc2ncc(C(=O)N(C)Cc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)cc12 30928734 KLHWVXCRWMXQKR-UHFFFAOYSA-N 457.921 5.310 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2c(C)cccc2C)CC1=O 31903486 UVDQCTOAPNWDIY-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB O=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 32127204 BNGMZTAHFIEDNI-UHFFFAOYSA-N 499.353 8.467 0 40 JKAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)Nc1ccc(F)cc1Br 32578955 ZZDDIIDYMCDASX-UHFFFAOYSA-N 468.282 5.323 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccccc1OC 32616811 XKKCYZAGFXGKGL-VWLOTQADSA-N 483.999 6.960 0 40 JKAB O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)[C@H]1CCCCN1C(=O)c1cccs1 32908285 PKNOJTXLCHLHIL-XUZZJYLKSA-N 457.599 5.172 0 40 JKAB CCCc1c(C(=O)Nc2cc(OC)ccc2Cl)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026831 GMECLIMVMMUEJP-UHFFFAOYSA-N 487.947 5.942 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cccc(Cl)c1 33423522 FHGMMXQBBYZEFJ-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB CCc1cccc2c(/C=C3\NC(=S)N(c4ccc(C)c(C)c4)C3=O)cn(Cc3ccc(F)cc3)c12 39556588 VPTCDHLAHKGTHH-YSMPRRRNSA-N 483.612 6.270 0 40 JKAB COc1ccc(CCNc2oc(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccc(F)cc2)cc1OC 39844303 FZDMTLSLUDQCLN-UHFFFAOYSA-N 496.560 5.294 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1cccs1)Nc1ccc(Br)cc1 46022418 GSSDTXUZWNQFJG-UHFFFAOYSA-N 476.465 6.134 0 40 JKAB O=C(c1ccco1)N1CCC(N2C(=O)[C@@H](Oc3cccc(Cl)c3)[C@@H]2c2ccc(Cl)s2)CC1 48235782 ALHDPPIGUOHOJX-SFTDATJTSA-N 491.396 5.284 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)/C=C/c3ccco3)cccc2c1Cl 57315919 OPPLEFPDLNPDML-MDZDMXLPSA-N 461.996 5.202 0 40 JKAB O=S1(=O)[C@@H]([C@@H]2CC3c4ccccc4C2c2ccccc23)[C@H](N2CCCCC2)[C@H]1c1ccccc1 57675731 RRIBTWMCISRUHX-CVJFKGSKSA-N 469.650 5.677 0 40 JKAB in-vitro C[C@@H]1CCC[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)C2CCN(C(=O)c3cccs3)CC2)[C@@H]1C 58194375 OYYXQWDCYHCSSU-KNKQGSTJSA-N 482.646 5.183 0 40 JKAB CC[C@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72215134 QTNZALPHFGRRKU-SIKLNZKXSA-N 473.639 5.456 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cccnc2N(C(=O)OC(C)(C)C)C2CCCC2)cc1 72215631 WYLMHDRRVRZHCA-HSZRJFAPSA-N 485.650 5.600 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2[C@H](O)c2ccccc2)cc1Br 72229987 FJBOKAROETXMBO-OAQYLSRUSA-N 460.755 5.835 0 40 JKAB Cc1cc(C)cc(Oc2cc(CNC(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)ccn2)c1 72281662 LLEOIWRUUVVUIN-QFIPXVFZSA-N 477.992 5.313 0 40 JKAB COc1ccc(CCNCc2cnc(C)c3oc(-c4cc(=O)oc5c(C)c(C)ccc45)cc23)cc1OC 96115935 OKOWXNDAGLBBMZ-UHFFFAOYSA-N 498.579 5.876 0 40 JKAB biogenic CCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1cc(OC)c(OC)c(OC)c1 102694950 RFBOQBYFVCVIFF-AREMUKBSSA-N 478.589 6.305 0 40 JKAB COc1ccc([C@H]2CC3=Nc4onc(C)c4[C@H](c4ccc(Cl)cc4Cl)C3=C(O)C2)cc1 102732410 GODFNYGEYJECIK-FPTDNZKUSA-N 455.341 6.906 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)cc1C 102755740 WQTMRVXPDUQCJJ-RJGXRXQPSA-N 467.352 5.661 0 40 JKAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1nc(-c2ccc(F)c(F)c2)cs1 103152293 HVAHBERCCDEYJN-JXKJVBJKSA-N 466.937 5.148 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCc1ccc(F)cc1 107042931 CIJJGCWXGGELMK-UHFFFAOYSA-N 482.752 6.971 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 108242936 GDVMDFJKVRGIPA-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(O)cc1O 200252801 QZBBRQGIEXQRFR-UHFFFAOYSA-N 477.325 5.546 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 222399379 AEYJFWCGUPBIBR-HXUWFJFHSA-N 495.845 5.122 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222535432 FYYIPPDAYPGHJC-GDLZYMKVSA-N 486.656 5.403 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 222702492 KUWCNCFIMQIPED-NRFANRHFSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 222704823 CUKAHZBPRWEIOF-FQEVSTJZSA-N 451.394 5.013 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 222753131 BYLHATBUQJFKFG-FQEVSTJZSA-N 471.812 5.358 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC(C)(C)C 222984939 YXLSWMUADCYYDD-INIZCTEOSA-N 451.394 5.013 0 40 JKAB CCOCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223072574 YROXGOUZWJDRPO-HHHXNRCGSA-N 493.047 5.065 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 223088366 OGJCTXZSJMGRRX-DLBZAZTESA-N 451.007 5.044 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 223161366 OBWYBJOHGHJJIO-LJAQVGFWSA-N 484.684 6.001 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223257834 NLJLMCBSKRIRKV-JOCHJYFZSA-N 459.030 5.366 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223305246 RLGVYEMDLPKADJ-RUZDIDTESA-N 499.438 5.457 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n(-c2cccc(Cl)c2)c1C 223333438 SNRHVVZKPSONBO-DQEYMECFSA-N 477.033 6.217 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 223351637 KGARYGHITBYCCF-NVQXNPDNSA-N 493.047 5.582 0 40 JKAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 223485888 IXSLESJQVYCVSV-DEOSSOPVSA-N 452.957 5.521 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc4ccccc34)ccc2Cl)c1 223529386 BGESILBZUNZYJR-UHFFFAOYSA-N 495.000 5.411 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(OC)cc1 223584432 WCFYUYBKBLEQNQ-JIPXPUAJSA-N 493.047 5.446 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)c(C)c1 223686377 AZOYWDRTPDYFHC-QDPGVEIFSA-N 490.619 5.376 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 223767180 SYKIBOLGXMXQJV-MRXNPFEDSA-N 453.435 5.419 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 223847826 RJMJVTWNCOXICW-GOTSBHOMSA-N 469.595 5.365 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)c1 224150526 LLCCPZOWPZNEPK-UHFFFAOYSA-N 450.560 5.388 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 224285637 XNDNAEZYDDNCNX-AREMUKBSSA-N 493.047 5.502 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224341315 JBPUSSSULMJBKA-LJQANCHMSA-N 479.448 5.487 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)OC)c2)cc1 224354310 WOBYIXPWAJZMGR-CLJLJLNGSA-N 482.609 5.398 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1 224440365 BIOOQQXQUZYMON-RPBOFIJWSA-N 457.578 5.255 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)c1 224620069 ITTHWWWZMNWDEM-GOTSBHOMSA-N 491.956 5.576 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCCC1 224694978 MWEBGEUQWIRUCC-LJQANCHMSA-N 487.438 5.003 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 224737531 KAHJBITWULDKJV-HSZRJFAPSA-N 459.030 5.422 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1C 224788472 VIGMSDMRGISIAF-NDEPHWFRSA-N 484.640 5.381 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C)cc(C)c2)cc1 224859081 CVHYLQBBOLLUPH-UHFFFAOYSA-N 492.519 5.344 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCC3)c2C)cc1Cl 224955868 AKTJIMXRMBNHSF-RPBOFIJWSA-N 481.065 6.454 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 224965561 GSRNAFVZOMASIG-UHFFFAOYSA-N 466.924 7.707 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1C 225097607 MSNRIBYVSOFSTP-RUZDIDTESA-N 450.623 5.247 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(CC)cc1Br 225185372 BQRMXKGCTGJDFO-QFIPXVFZSA-N 489.454 5.032 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 225206105 WTGZRVFSNUBSCD-RBUKOAKNSA-N 459.030 5.348 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)ccc1C 225307768 DYCUBYHNMRYHIJ-MUUNZHRXSA-N 486.656 5.547 0 40 JKAB O=C(Cc1ccc(-c2csc(-c3ccncc3)n2)cc1)Nc1ccc(I)cc1 225338248 PTOZURXGICYFBD-UHFFFAOYSA-N 497.361 5.658 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1F 225369086 CIGKVZTZZAGAJT-AREMUKBSSA-N 476.592 5.069 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 225497783 PXLYPTPTEYWQCB-DEOSSOPVSA-N 467.034 5.208 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225569580 SBWIRIRCXWRCCZ-NRFANRHFSA-N 463.021 5.804 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 225615630 UIMUCYPPTNYDOP-CVDCTZTESA-N 461.071 5.604 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c2ccccc2O1 225669664 WJZLWJWMNSMSAM-XMMPIXPASA-N 484.662 5.228 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1 225783659 IYWDSVIRUFZDMU-UHFFFAOYSA-N 493.006 5.622 0 40 JKAB S=C(Nc1ccc(CSc2ccccc2)cc1)NC1(CCc2ccc(Cl)cc2)CCCC1 225855934 VCVHXSMBINEGTD-UHFFFAOYSA-N 481.130 7.864 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C(C)C)cc1 245171652 XONKDMJVVWJYKF-UHFFFAOYSA-N 462.575 5.102 0 40 JKAB COc1ccc(Nc2ncccc2C(=O)N2CCC[C@@H]2c2ccnc(-c3ccccc3)n2)cc1 257200845 AFCNPAACVRISIS-XMMPIXPASA-N 451.530 5.268 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N[C@H]1C[C@@H](c2cccc(Oc3ccccc3)c2)O[C@H]2CCCC[C@H]12 257235543 GYGBRUMEDFFKHW-UNFRKHOWSA-N 476.016 6.880 0 40 JKAB Cc1ccc(COc2c(Cl)cc([C@@H]3SCC(=O)N3c3ccc(Cl)cc3)cc2Cl)cc1 408557061 MRGPOIPBUBCDOT-QHCPKHFHSA-N 478.828 7.313 0 40 JKAB Cc1cccc(C)c1NC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Cl)ccc21 408581867 UXCWYTORTDJVJB-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cccc(OC)c2)cc1 408624364 HEEIIWVOSGWPBN-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)ccc1OCc1ccc(Cl)cc1Cl 408631423 IPWYZHKBXSTHEU-OCKHKDLRSA-N 481.357 5.880 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408679409 DYDVUCPZYXLMIV-ISZNXKAUSA-N 477.775 5.235 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3ccc(Br)cc3)n2)c1 408697067 GXCBLIPSTGYTBF-UHFFFAOYSA-N 493.361 5.275 0 40 JKAB Cc1cccc(Cl)c1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2cccc(Cl)c2C)n1 408698078 NIYMVFOELMSKRM-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=C1/N=C(Cc2ccccc2)OC1=O 408839390 RNWFKYXRABHMHO-LOAFYOGGSA-N 488.337 5.607 0 40 JKAB CSc1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1 409028465 NBQVYJLDJBSPEJ-UHFFFAOYSA-N 481.426 5.549 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 409044432 CCQQLLSCPAGJFU-CIAFOILYSA-N 468.962 5.251 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)O1 409071426 OGNCFYJBKLFMID-CIAFOILYSA-N 454.309 5.926 0 40 JKAB O=C1[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 409089859 KNQZAAVAGANZPE-VZNYXHRGSA-N 471.556 6.722 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)cc1)c1ccccc1 409138648 GATLOFJNTXTMSB-OAHLLOKOSA-N 479.385 5.050 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O 409175854 VVNKSRIXIFJXRJ-YBFXNURJSA-N 487.364 6.237 0 40 JKAB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409219433 MMHKCZMSUJBYCW-ODLFYWEKSA-N 460.349 5.156 0 40 JKAB CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Br 409250131 WEIUEKPGZNRLKW-LICLKQGHSA-N 494.183 5.012 0 40 JKAB CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409336918 QQMFYPKMGQYVPQ-PYRFZMGWSA-N 494.701 5.795 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4Cl)c3)C2=O)CC1 409349207 RYKGWCUHINSCCM-HYARGMPZSA-N 485.005 5.214 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1cccc(C(F)(F)F)c1 409388538 DKNXOXFYTNVDPC-UHFFFAOYSA-N 484.883 5.177 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1cc(Br)ccc1O 409410963 BKVAECDZBXFQFH-UHFFFAOYSA-N 481.803 5.126 0 40 JKAB CC1(C)CCC[C@@](C)([C@@H]2CC[C@@]3(C)[C@H]2[C@@H](O)C[C@H]2[C@@H]4CC[C@@H](O)C(C)(C)[C@H]4[C@@H](O)C[C@@]23C)O1 584578325 LQEVFUVDSHROLL-URGWHGGWSA-N 462.715 5.322 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@]2(CCC[C@@H]2C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)C1 585091801 RBIZOILVXSYOJE-FUFSCUOVSA-N 492.616 5.341 0 40 JKAB COc1ccccc1Cn1nc(-c2cc3c(cc2OCC(=O)O)OCO3)cc1-c1ccc(Cl)cc1 585264813 PCNKVOYJRJFXAD-UHFFFAOYSA-N 492.915 5.120 0 40 JKAB O=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1ccc(F)cc1F)CC2 643558920 WNVVVGPAUMWHBH-UHFFFAOYSA-N 490.978 5.614 0 40 JKAB CCN1CCCCN(C(=O)c2c(F)cccc2F)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562694 YUPFNDZPMCZXAB-QFIPXVFZSA-N 492.566 5.353 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cnc(C)nc3C)CC2)C1 643578476 CYAPNRAGHHOJSP-UHFFFAOYSA-N 478.681 5.223 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)C1 643579817 LVOZOQYGARSGOJ-UHFFFAOYSA-N 459.634 5.056 0 40 JKAB Cc1cc(C)cc(CN2CCCCCCCN(C(=O)C(C)C)c3ccc(C(=O)O)cc3C2)c1 643583050 KFUZJAMKEDDXOM-UHFFFAOYSA-N 450.623 5.957 0 40 JKAB CN1CCCCCCCN(C(=O)c2cccc3[nH]ccc23)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584405 PUDIMEAVCZEPPJ-IAPPQJPRSA-N 487.644 6.036 0 40 JKAB CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5)cc4)cccn23)cn1 1848349808 VNNXRQLFCKSSMH-UHFFFAOYSA-N 462.553 5.700 0 40 JKAB COc1ccc(CN2C[C@H]3C[C@H](Oc4ccccn4)[C@@H](n4c(C)nc5ccccc54)C[C@H]3C2)cc1 2332242807 RTELUMUVOIAFMP-NPLHHVMXSA-N 468.601 5.279 0 40 JKAB CC(C)COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OCc4ccccc4)cc3)C2)cc1 635345 NFHJAWMMPUTJND-JOCHJYFZSA-N 458.558 5.292 0 40 JKAB O=C(Nc1cccc(NC(=O)c2ccccc2Br)c1)c1ccc(Br)o1 805603 YAUPOAYHQBKRCN-UHFFFAOYSA-N 464.113 5.309 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)Nc1ccccc1 837663 YBWNIGQKIOOBJQ-UHFFFAOYSA-N 453.976 5.933 0 40 JKAB Nc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccc4c(c3)OCO4)c12 842727 KIGDGXGUFGJRQL-UHFFFAOYSA-N 465.534 6.194 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)Nc2cccc3ccccc23)C(C)C)cc1 846216 KMEHYTXHDRXZQE-MHZLTWQESA-N 495.579 5.494 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1 872692 DXIDYPGSCMGFLD-UHFFFAOYSA-N 486.384 5.376 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3cccc(Cl)c3)cc12 878565 CDJSSNXDXPFFKO-FQEVSTJZSA-N 456.011 5.176 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 922521 BMRKAYCFLDWWDN-AREMUKBSSA-N 480.605 5.354 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2-c2cccc(Cl)c2)cc1 925429 NFHGGKHJWHCRDT-UHFFFAOYSA-N 464.978 5.516 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Br)cc4)cc3)nc2c1 989772 ZSSBVQOVFFRIJU-UHFFFAOYSA-N 451.320 5.892 0 40 JKAB CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)c1ccc(Br)cc1 1223637 MCNBZXMIHNRUPC-UHFFFAOYSA-N 473.323 5.344 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)CCC2 1333780 HZKIAWSLAYWGFL-AREMUKBSSA-N 459.615 5.008 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@H](C)C3 1377318 NXDZKTMDHCMQGE-AWEZNQCLSA-N 453.633 5.741 0 40 JKAB CCN(C(=O)[C@@H](c1ccccc1)[C@@H](C(=O)N(CC)c1ccccc1)c1ccccc1)c1ccccc1 1621950 JDKGWJUCSXRNCZ-KYJUHHDHSA-N 476.620 6.660 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1c(C)cc(Br)cc1C 1925871 NUYBWYITLLOELW-UHFFFAOYSA-N 488.403 5.989 0 40 JKAB Cc1cccc(NCc2nnc(SCC(=O)c3ccc(Br)cc3)n2-c2ccccc2)c1 2082469 XFNNDGFTNRTHGZ-UHFFFAOYSA-N 493.430 5.925 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](/C=C/c1cccs1)N(C(C)=O)c1ccccc1-2 2103964 JUOSNLMRNCACAJ-DRUFCSCSSA-N 452.605 5.667 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c3cc2c1-c1ccccc1 2118356 HFJCNLSSRQHZIB-QHCPKHFHSA-N 489.568 5.680 0 40 JKAB biogenic CCc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3sc4c(c3c2=O)CCCC4)cc1 2143244 WIAMVPJGSFSRPD-UHFFFAOYSA-N 489.666 5.928 0 40 JKAB O=c1c2c3c(sc2n(Cc2ccc(Br)cc2)c(=O)n1-c1ccc(Cl)cc1)CCC3 2238745 ZFLRHPGHDITKPI-UHFFFAOYSA-N 487.806 5.167 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O 2251041 IYWBVKALHJICAH-UHFFFAOYSA-N 484.426 5.610 0 40 JKAB biogenic COc1ccc([C@@H]2C[C@H](c3ccccc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 2435392 SAFKWUIAFMHLOO-BJKOFHAPSA-N 453.546 5.004 0 40 JKAB COc1cccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccc(Cl)cc2)c1 2446447 WJXHMRSEGAPAFI-UHFFFAOYSA-N 476.816 7.195 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2ccccc2c1 2652093 NVWJYUKRKKKCOS-KRWDZBQOSA-N 486.000 6.255 0 40 JKAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1cccc(Br)c1 2652401 KDZALOUSZHTUDA-UHFFFAOYSA-N 451.276 5.053 0 40 JKAB COc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)CC2)c1 2714393 KUXUNMWCOMSZEN-UHFFFAOYSA-N 475.596 5.731 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nc3c(c2=O)SCC3)cc1 2719939 OUORSZYJPIEGTO-UHFFFAOYSA-N 465.427 5.879 0 40 JKAB O=C(CSc1ccccc1)O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 2726032 CBVIGWHGVBIGDF-NRFANRHFSA-N 479.907 6.374 0 40 JKAB CCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(CC)c3C(=O)OC)c3ccccc3n2)c1 2753535 ZAFLULYFGFXPHY-UHFFFAOYSA-N 474.582 6.272 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 2915326 WPRKXLFREZGFBX-DNQXCXABSA-N 477.351 5.806 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccc(-c3ccccc3)cc1)CC2 3224782 AVGBLFVHJSTLIO-MHZLTWQESA-N 455.579 6.220 0 40 JKAB CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1CC 3288955 NXQBXIIDQCUYRH-UHFFFAOYSA-N 479.886 5.612 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Cl)cc2)sc(CC)c1-c1cccs1 3350310 XIHVXEBVYJSTTF-UHFFFAOYSA-N 479.048 5.996 0 40 JKAB COc1cccc(-c2nnc(S[C@H](C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3)n2C)c1 3415719 MMAQTQVOOHRATJ-QHCPKHFHSA-N 472.570 5.165 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccccc2F)nc1C 3655744 FPUGCVSZQYTAEQ-HXUWFJFHSA-N 492.528 5.240 0 40 JKAB COc1cccc([C@@H]2CC(c3cc(OC)c(OC)c(OC)c3)C[C@H](c3cccc(OC)c3)N2)c1 4777458 XGAOYRXAHVWLHY-DKDGFOABSA-N 463.574 5.679 0 40 JKAB CC[C@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 6110782 GJOPWEUNSMHLLH-INIZCTEOSA-N 466.994 6.341 0 40 JKAB CCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 6547891 FPLIMWNLKRZNSL-UHFFFAOYSA-N 462.999 5.966 0 40 JKAB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)O[C@@H](C)C(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1 8384088 JVSALYRDPYJOGC-HKUYNNGSSA-N 493.943 5.308 0 40 JKAB COc1cc2c(cc1-n1cnc3c(sc4nc(C(F)F)cc(C)c43)c1=O)oc1ccccc12 8450900 XFFZFLSOEFDPRE-UHFFFAOYSA-N 463.465 6.149 0 40 JKAB CCc1ccc(CSc2nc(-c3ccccc3F)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 8589145 GLMDCSOARADRMC-UHFFFAOYSA-N 473.573 6.030 0 40 JKAB CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1ccccc1C(F)(F)F)C(F)(F)F 8637082 JCVBIPDGNPIEDQ-KRWDZBQOSA-N 468.781 5.022 0 40 JKAB Cc1cc(C)cc(OCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)c1 8755041 IFFWQHMJWZOKOE-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(Cl)cc2)CC1=O 8755291 VLYXNLHDWSDBJV-HXUWFJFHSA-N 459.977 5.852 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4ccc(C(C)=O)cc4)c23)CO1 8766908 PWTCKSRBMQGECF-HSZRJFAPSA-N 487.672 5.588 0 40 JKAB COc1ccccc1[C@@H]1CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789694 AVOMAOFMRHTVMY-DCFHFQCYSA-N 455.489 5.145 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)/C=C/c2cc(Br)ccc2OC)sc2c1CCCC2 8832472 KHDPRSCDRKWHGA-DHZHZOJOSA-N 464.381 5.227 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)ccc1Br 8833193 NTSKRHUOSVYJCB-UHFFFAOYSA-N 484.202 6.451 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc1 8833377 HSRXSCUFSFVBSC-UHFFFAOYSA-N 479.005 6.045 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@@H]2c2ccc(Cl)cc2)cc1 8845526 XZPMYBVHQIJJNB-SANMLTNESA-N 487.987 5.849 0 40 JKAB Cc1ccc2nc(Nc3ccc(C(=O)Nc4ccccc4Cl)cc3)nc(-c3ccccc3)c2c1 9046719 BPTXOCZVEJDACV-UHFFFAOYSA-N 464.956 7.255 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@H]1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1 9231891 TUMOQCGZBSOWPC-SFHVURJKSA-N 465.347 5.020 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1Cl 9234541 IMZYLVKILVUNTB-RQZCQDPDSA-N 451.331 5.067 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(F)cc2)cc1Cl 9237212 PRFRMFFEULGYOU-NHCUHLMSSA-N 495.967 5.144 0 40 JKAB Cc1c(NC(=O)c2cccc(NC(=S)Nc3ccccc3Cl)c2)c(=O)n(-c2ccccc2)n1C 9285699 FEMAPNBAUHOZLE-UHFFFAOYSA-N 492.004 5.199 0 40 JKAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(C)cc2)n2c(nc3ccccc32)N1 9288245 WBGPAPHTBGDILS-QHCPKHFHSA-N 462.475 6.291 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccc(N2CCCCC2)cc1 9376452 OBWBBXYHSXCCOO-UHFFFAOYSA-N 469.920 5.123 0 40 JKAB O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C1/C[C@@H](c2cccc(O)c2)Sc2ccccc2N1 9419251 DFIRGFXEWFQNMF-NNWMPZTLSA-N 491.956 5.232 0 40 JKAB COc1cccc(-c2nc3c(c(SCC(=O)Nc4cccc(Cl)c4)n2)COC(C)(C)C3)c1 9488162 YPMCPWJVRNAFGM-UHFFFAOYSA-N 469.994 5.388 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc(C3CC3)n2-c2ccccc2)c2ccccc2)c1 9514328 QEFCBFPNRCQWIX-XMMPIXPASA-N 468.582 5.819 0 40 JKAB O=C(NC1CC1)[C@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)c1ccccc1 9643473 IXCATQQEEVNTPF-HSZRJFAPSA-N 458.562 5.245 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)c1 9763516 NCLMAWLFTJBOLL-UHFFFAOYSA-N 460.603 5.710 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1ccc2c(c1)CCCC2 9790622 YSGUYAJWYIJIKA-JOCHJYFZSA-N 451.567 5.117 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(OCc3ccccc3F)cc2)n2ncnc2N1 9906972 OJHVQFSAXCFIAL-DEOSSOPVSA-N 489.938 5.577 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O 10188116 OHUZFWBAWCTNFO-UHFFFAOYSA-N 465.484 5.629 0 40 JKAB CC(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 10333554 ULUQODTYQKWFEX-UHFFFAOYSA-N 491.440 6.489 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2cc(Cl)cc(Cl)c2)cc1 10449524 OOBVQGVCCIJMPQ-UHFFFAOYSA-N 489.424 5.477 0 40 JKAB COc1cc([C@@H]2c3cccn3CCN2C(=O)Nc2ccc(C(C)(C)C)cc2)cc(OC)c1OC 12344954 ZYRWBDVEIOIEHH-XMMPIXPASA-N 463.578 5.449 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc(C(=O)NCc2ccccc2)c1C 12469727 JLCCKRBMGPLOCA-UHFFFAOYSA-N 491.396 5.722 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2OC)cc1 12479457 PQPVIQSTPIHMTC-SANMLTNESA-N 476.573 5.524 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N[C@H](c2ccccc2)c2cccs2)n1-c1ccc(F)cc1)N(C)C 12515019 RHGZCFXKUYYPRX-GAJHUEQPSA-N 495.649 5.088 0 40 JKAB Fc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 12564148 IEAVPOZMUKMNRR-XMMPIXPASA-N 484.987 7.507 0 40 JKAB COC(=O)c1ccc(CSc2nc(-c3ccc(Cl)cc3Cl)cn2-c2ccccc2OC)cc1 12569738 ABKLCGHKDGNPQG-UHFFFAOYSA-N 499.419 6.934 0 40 JKAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1-c1ccccc1 12583722 PKIKYSXMVILTGR-UHFFFAOYSA-N 460.530 5.854 0 40 JKAB C[C@@H](N[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc(-n2ccnc2)cc1 12629051 IDYLCVJGPIXJRR-MZNJEOGPSA-N 498.936 6.575 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N[C@H]1CCCc2ccccc21 12631594 GAUZFUHZPDLMLK-QHCPKHFHSA-N 452.583 5.492 0 40 JKAB Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2cc3cc4ccc(C)cc4nc3s2)cc1 12635916 CURCMUICCXEZKY-UHFFFAOYSA-N 471.626 6.162 0 40 JKAB CC(C)(C)C(=O)COc1c(C(=O)Nc2cc(Cl)ccc2-n2cncn2)sc2ccccc12 12756770 ZWEQWBREVHDRBC-UHFFFAOYSA-N 468.966 5.382 0 40 JKAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)Nc4ccc(SC(F)F)cc4)cc3)ccc12 12765921 HVBQEIMSBFYTJO-UHFFFAOYSA-N 467.493 6.247 0 40 JKAB CCN(Cc1ccccc1)C(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1CC 12773635 HXRDHBMZOOXQGC-UHFFFAOYSA-N 469.657 5.347 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)c(F)c2)cc1OC 13026357 XOUKKWVESKQZJG-RUZDIDTESA-N 480.536 5.191 0 40 JKAB COc1ccccc1NC(=O)COc1cc2ccccc2cc1C(=O)Nc1ccccc1OC 13057260 QNNZNDMDKPUULV-UHFFFAOYSA-N 456.498 5.127 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)N1CCc2ccccc21 13098863 RWMCZHLOZUUNBE-UHFFFAOYSA-N 487.456 6.439 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N[C@H]3CCCc4ccccc43)n2Cc2ccco2)c1 13100865 GEISXQXUUJUFHV-QHCPKHFHSA-N 458.587 5.181 0 40 JKAB CCCO[C@@](c1ccccc1)(c1ccc(C(F)(F)F)cc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 13138477 KAQLBFOQIMVWFJ-QPPBQGQZSA-N 474.479 5.315 0 40 JKAB CCc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CCC2 13150043 QQGLHVICACPSDF-LYBHJNIJSA-N 490.603 6.778 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)c(OC)c1 13497853 WEIRMJZPKKWQCH-HHHXNRCGSA-N 492.641 5.137 0 40 JKAB COc1cc(OC)cc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13498251 AADJLGHCYUYSTM-HHHXNRCGSA-N 492.641 5.450 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)[C@H](c2nnnn2C(C)(C)C)C(C)C)cc1 13500218 YMCSSPZYDLJVGQ-VWLOTQADSA-N 472.637 5.286 0 40 JKAB CCOc1cccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(OC)cc2)c1 13502350 VUNAHBICFSQKBM-HHHXNRCGSA-N 487.600 5.326 0 40 JKAB COc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](c2ccccc2)C3)cc1 13575553 YHELZNNLLDIWGJ-NRFANRHFSA-N 451.522 5.556 0 40 JKAB Cc1oc2cc(OCC(=O)Nc3nccs3)ccc2c(=O)c1Oc1ccccc1Br 13656022 HXASHOATIGTYEU-UHFFFAOYSA-N 487.331 5.130 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)cc1 13758715 MYJFTGOJXDEEJA-QHCPKHFHSA-N 480.347 5.896 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)c1 14270479 CGBUJBIAWVCLIQ-UHFFFAOYSA-N 463.584 5.416 0 40 JKAB COc1ccc(C(=O)O)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 14274590 OELHXSJTRFOWPD-WEVVVXLNSA-N 491.352 5.487 0 40 JKAB Cc1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc(-c2nc3ccccc3o2)c1O 14275109 KUXAZBQWOIYZHR-UHFFFAOYSA-N 493.588 6.154 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1 14275828 YQTSSUHYYMOCIQ-AWNIVKPZSA-N 490.032 6.032 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)SCc1nc3sc(C)c(C)c3c(=O)[nH]1)oc1ccccc12 15081001 SHDAAGNLPHPQRR-CQSZACIVSA-N 493.610 5.770 0 40 JKAB COc1ccccc1NC(=O)c1nc(SCc2ccccc2F)ncc1Sc1ccc(C)cc1 15860695 AOPHRTBQJCFQCD-UHFFFAOYSA-N 491.613 6.629 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)cc1OCC 16044996 IVJXHEGOXMVDFJ-AQDLRTCFSA-N 461.646 6.508 0 40 JKAB COc1cc(CNCc2ccc(C(=O)O)cc2)cc(Br)c1OCc1ccccc1Cl 16195780 VRFYDXSNLNDSOJ-UHFFFAOYSA-N 490.781 5.678 0 40 JKAB Cc1ccc2nc(-c3ccc(CNC(=O)c4ccc(-c5ccc(F)c(Cl)c5)o4)cc3)oc2c1 16348631 YKTPYAFKLICNJP-UHFFFAOYSA-N 460.892 6.786 0 40 JKAB C[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CCN1C(=O)Nc1cccc(C(F)(F)F)c1 16609583 ATCPFJIDCOJZHL-ZDUSSCGKSA-N 474.405 5.494 0 40 JKAB Cc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 17135753 PDTKVRFFXXMGAD-UHFFFAOYSA-N 491.477 5.198 0 40 JKAB O=C(CSc1nccn2nc(-c3ccc(Cl)cc3)cc12)Nc1ccccc1C(F)(F)F 17170957 CUGXTBDOOZEOFN-UHFFFAOYSA-N 462.884 5.799 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(-c2ccc(Cl)cc2)cc1 17836291 QLGRSIGIFGCBBT-SALAOISXSA-N 461.948 6.404 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(Cl)cc(Cl)c2)c(C)c1 20004558 KRYSPHQYLLQRIM-QFIPXVFZSA-N 491.440 5.447 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC 20041258 RPIUAMLYBWBRFY-SFHVURJKSA-N 492.641 6.373 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1)c1ccc(OC)cc1 20049061 UNJIAVFDTJDREA-QFIPXVFZSA-N 472.994 5.339 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 20482313 QGWMMDNALORUOY-UHFFFAOYSA-N 475.035 5.594 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 20483555 YPKXVZIGDBKPEF-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 20489750 QVSNXRCIXFQUNZ-AREMUKBSSA-N 456.567 5.315 0 40 JKAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1 20766513 SBAJHSBKSNIVMM-UHFFFAOYSA-N 491.396 5.396 0 40 JKAB CCOc1ccc(CCNC(=O)c2cccnc2Nc2ccc(OC(F)(F)F)cc2)cc1OCC 22072038 CMADXQXUXSNUBI-UHFFFAOYSA-N 489.494 5.494 0 40 JKAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)S(C)(=O)=O)cc1 22231661 UUTHYLRGYGMOCQ-UHFFFAOYSA-N 493.412 5.286 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 22274143 AMUXJUBSWLLGBZ-UHFFFAOYSA-N 487.419 5.407 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22428109 LOWQAENCSUCCPQ-VWLOTQADSA-N 450.604 5.075 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cccc(OCC)c2)cc1 22708022 FNFNLUPJFWWTJD-UHFFFAOYSA-N 472.368 6.416 0 40 JKAB O=C(NCc1noc(CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)n1)c1ccccc1 24762643 WNSCCKAWFUIDTR-UHFFFAOYSA-N 479.612 5.472 0 40 JKAB CCCCC1=N[C@H]2Sc3c(SCCN4C(=O)c5ccccc5C4=O)ncnc3[C@H]2C2=C1CCC2 26960065 NFXSGKZGTSQFEY-OFNKIYASSA-N 490.654 5.506 0 40 JKAB Cc1ccc(-c2cn3c(C(=O)NC4CCCCC4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1 27526126 NSRCHVRXMIGHRV-UHFFFAOYSA-N 486.059 7.435 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1cccc2ccccc12 28208715 AZIBZNIAKZYNMA-UHFFFAOYSA-N 470.594 5.553 0 40 JKAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ncccc3C)nn1-c1cccc(Cl)c1)C2 32092027 XVULOZGDZQLXMX-UHFFFAOYSA-N 460.921 5.070 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)sc2c1 32119056 PNZGYNMKCDPURI-UHFFFAOYSA-N 475.639 6.345 0 40 JKAB Cc1ccc(C)c(C(=O)CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2CCC(C)C)c1 32944588 AGFIDOYHTBEFOV-UHFFFAOYSA-N 479.646 5.173 0 40 JKAB Cc1ccn2c(=O)cc(COc3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc2c1 33068103 HVTQMGMHTQLHIC-UHFFFAOYSA-N 482.462 5.553 0 40 JKAB COC(=O)COc1cc(-c2ccccc2)nc2ccc(NC(=O)Nc3cc(Cl)ccc3OC)cc12 33129220 UJYUKCZXIJNWPW-UHFFFAOYSA-N 491.931 5.760 0 40 JKAB COc1ccc(NC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)S2)cc1 35645110 AQSFHSVWAIBGQD-HYARGMPZSA-N 450.947 6.010 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)Nc1cccc(C(=O)N2CCCCC2)c1 40155986 KRHSPWIAZYHKOU-UHFFFAOYSA-N 485.415 5.603 0 40 JKAB Cc1ccccc1N(Cc1nc(-c2ccc(OC(C)C)cc2)oc1C)S(=O)(=O)c1cccs1 48989862 OYAGKBUJUSPEDB-UHFFFAOYSA-N 482.627 6.203 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641553 FZJRHJABMWLOSF-HHHXNRCGSA-N 484.648 5.708 0 40 JKAB COC(=O)C1=NN(c2ccccc2)[C@@]2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12 59406699 QUVCZVQCXUZQLZ-LJAQVGFWSA-N 494.641 6.576 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N[C@H](C)CCc1ccc(Br)cc1 59988125 LYYFVMQFQWHQAB-CYBMUJFWSA-N 464.766 5.487 0 40 JKAB Cc1cccc(-c2csc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c2-n2cccc2)c1 64872267 LDVOBSXUHFXTRY-UHFFFAOYSA-N 464.590 7.346 0 40 JKAB CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](OC(C)=O)CC(=O)O3)[C@@H]21 67665373 OHVWRJDVJRNCPE-DLNFZKNXSA-N 460.611 5.156 0 40 JKAB in-vitro COc1ccccc1Cn1c(SCC(=O)Nc2cc(F)ccc2Cl)nc2ccsc2c1=O 67689841 YWOFLXJOIGSPCP-UHFFFAOYSA-N 489.981 5.038 0 40 JKAB CC[C@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1C(=O)OCc1ccccc1 72215220 STBLLXQWUSPYDG-UGKGYDQZSA-N 453.583 6.095 0 40 JKAB CC(C)(C)OC(=O)N(c1ccccc1)c1ncccc1[C@H]1CCCCN1C(=O)c1ccccc1 72215899 JZLOPMNPSACMFE-XMMPIXPASA-N 457.574 6.522 0 40 JKAB CC1(C)C[C@@H]2C[C@@](C)(CN2P(=O)(/C=C(\Cl)c2ccccc2)/C=C(/Cl)c2ccccc2)C1 84673321 UZBBMJVJRGCNLR-OUXNVUBQSA-N 474.412 8.640 0 40 JKAB CCOc1cc(CNc2cc(C(=O)O)ccc2C)ccc1OCc1ccc(Cl)c(Cl)c1 95472037 LQRXQGBEZLARAO-UHFFFAOYSA-N 460.357 6.590 0 40 JKAB COc1ccc(Cn2c(SCc3ccc(C)cc3)nc3cc(OC)c(OC)cc3c2=N)cc1Cl 100484611 NQYGTTYTHFNECU-UHFFFAOYSA-N 496.032 5.844 0 40 JKAB aggregator Brc1ccc(NN=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1 101079685 JCEHTHWMPKDIKK-UHFFFAOYSA-N 465.401 6.533 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccccc3SCC(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2s1 102349137 HXHRQTYDLCLAJJ-DBSRCYSRSA-N 479.671 5.890 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@H](c3ccc(F)cc3)C2=C(O)C1 102926673 CWLDVHJQUXRFQS-MUUNZHRXSA-N 454.545 6.861 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(I)cc2)cc(Br)c1OCC 108280977 SDKFZAQHSGVCCQ-UHFFFAOYSA-N 490.135 5.103 0 40 JKAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 108982389 XECDJQIFSYCXOV-UHFFFAOYSA-N 493.368 5.014 0 40 JKAB CC(=O)OC[C@@H](OC(C)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118926423 YMUBNMQWOJKNJR-CGAYJXMSSA-N 462.627 5.072 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222744989 FLRUVKXDKZPHCV-GDLZYMKVSA-N 488.647 5.733 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc2ccccc2c1 222765288 RRGTWPRORSNDRY-UHFFFAOYSA-N 464.974 5.005 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 222787163 PIMZOJWADDMKOQ-DEOSSOPVSA-N 499.438 5.375 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 222790410 PSAFLZOBCUYBID-QHCPKHFHSA-N 487.452 5.472 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 222978899 CPWVGNKUNQHQOE-OAHLLOKOSA-N 469.840 5.911 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 223177972 OUNVCZYISBUFMJ-KRWDZBQOSA-N 495.845 5.123 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 223318296 VOEFJZZMCDSBRZ-XMMPIXPASA-N 467.034 5.208 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 223370294 GPNYZBJMOLGEES-CUBQBAPOSA-N 456.630 5.401 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223392827 VXEAVNYTEAEESO-HSZRJFAPSA-N 473.057 5.738 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223402442 VCOTXWUJGVCRRN-RPBOFIJWSA-N 469.566 5.521 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 223466143 KSSZNFOHLLQQAP-KRWDZBQOSA-N 497.488 5.569 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223506758 RYZQYRMBDYFBGG-GOTSBHOMSA-N 479.531 5.459 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223964537 BIQOVRSFKVPTNB-GFCCVEGCSA-N 462.204 5.396 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)(C)C 223975073 BNEWZVMLGXPYOB-SFHVURJKSA-N 489.454 5.069 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 223977348 ACXUHGTUKWFPDH-UHFFFAOYSA-N 485.049 5.812 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1C 224016232 HGMWFCHALYLYQE-NEKDWFFYSA-N 472.629 5.101 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224230198 UZPQFWVVUPUTNW-GOSISDBHSA-N 465.421 5.342 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)n1-c1cccnc1 224490522 HZJOGECULNQYFG-GOTSBHOMSA-N 490.430 5.515 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 224817206 DEXZFHYIPPISFA-HXUWFJFHSA-N 485.068 5.883 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccccc2)o1 224880339 OLJQXJPLURXMPI-XZOQPEGZSA-N 480.014 6.362 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1 224895920 NFYQJEJKMRJMRO-UHFFFAOYSA-N 478.935 7.145 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)ccc1Br 224925198 ZUCVNEOQDWDLJQ-DHIUTWEWSA-N 481.463 6.246 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c1 225339521 HJKWVYUZCOMQKN-SVBPBHIXSA-N 468.626 6.145 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1 225353735 IWDOOEGNTUTRHW-CLJLJLNGSA-N 469.614 5.291 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 225364745 GXSCFMNUQHZLDN-QFIPXVFZSA-N 481.033 5.055 0 40 JKAB C[C@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)C1 225577183 ZHGGVIYOBVYZAL-FQEVSTJZSA-N 457.014 5.138 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 225596524 QMFHYUKUSANANP-UHFFFAOYSA-N 478.658 5.248 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 225628256 XOEZODIIFNXRRJ-SFHVURJKSA-N 463.449 5.991 0 40 JKAB Cc1ccccc1CN(C(=O)CCSc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225747257 ZAAYDHIYNCSRKJ-MUUNZHRXSA-N 488.697 5.890 0 40 JKAB CCN(c1ccc2sc(C(=O)N(C)c3ccccc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 225853323 UXYXGGRDAGEQJC-UHFFFAOYSA-N 464.612 5.702 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225970701 JYJMDAQUAVHIPE-QFIPXVFZSA-N 492.737 5.502 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C 253492850 RIXNFYQZWDGQAE-AXWYQGRGSA-N 498.748 7.804 0 40 JKAB biogenic CC(=O)N[C@]12CCO[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]1C[C@H]1C[C@H]2[C@@H](C)NC1(C)C 257228489 FUBUQNUCQIDNMF-DEMBXDTESA-N 450.598 5.242 0 40 JKAB CC[C@H](C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)C1)c1ccccc1 257272506 NCQMIAIGJIVOLD-NYDCQLBNSA-N 498.667 5.917 0 40 JKAB O=C(O)c1cnc(N2CCC[C@H]2c2ccc(Br)cc2)nc1CCc1cccc(F)c1 257277726 NZDLQCZAFJRCTP-NRFANRHFSA-N 470.342 5.203 0 40 JKAB O=C(O)c1ccc([C@@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1Cc1ccc(Cl)cc1 257314210 UVUITRUAQHEKJZ-QHCPKHFHSA-N 469.368 5.584 0 40 JKAB O=C(c1cc(-c2ccc(F)cc2)no1)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257339068 ZABSIADNHDFCQL-OAQYLSRUSA-N 451.885 5.690 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccccc3Cl)n2)C1 260707876 CHSDMJCKPPPBSG-ZWKOTPCHSA-N 473.090 5.232 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408555522 HCYFEEVAPNXVFH-UHFFFAOYSA-N 493.818 6.984 0 40 JKAB COc1ccc(C2=NN(C(=O)COc3ccc(C4CCCCC4)cc3)[C@@](O)(C(F)(F)F)C2)cc1 408563584 OVNYRMPXEVLGCT-DEOSSOPVSA-N 476.495 5.009 0 40 JKAB Cc1cc(C)cc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(C)cc3C)cc3cc(Cl)ccc32)c1 408582779 XQAVBMRVCMBLCZ-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1)N1CCCCCC1 408598361 ZKNYFRYQLFOJSZ-UHFFFAOYSA-N 465.575 5.688 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2Cl)ccc1OCC(=O)Nc1ccc(Cl)cc1 408603196 BJHLHCMZVBMQQV-UHFFFAOYSA-N 465.764 6.285 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc(Cl)c1OCc1ccccc1 408620793 MGKRPPIVZBDSDI-UHFFFAOYSA-N 487.983 7.671 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(OC)ccc4ccccc34)C(=O)O)o2)c1 408631034 BREPIRLYBUIGHF-BKUYFWCQSA-N 464.499 5.133 0 40 JKAB CC[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C1)C(=O)c1ccccc1 408637457 KRPLWBCVVBBZFB-AMGIVPHBSA-N 499.607 6.334 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1Br 408648241 WJNZNTJQUPMWDV-UHFFFAOYSA-N 475.342 5.768 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1 408669117 MTXYOEVWIKOADG-UHFFFAOYSA-N 479.363 6.621 0 40 JKAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 408679075 ICJKKJKJVQXRDJ-OAQYLSRUSA-N 479.385 5.590 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)cc3C)n2)cc1 408700124 YYGHWYHNSAAYFY-UHFFFAOYSA-N 475.390 6.128 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1 408703843 ZIEDLMWPKBOEMO-IBGZPJMESA-N 460.555 5.355 0 40 JKAB CC(C)Sc1nc2ccc(NC(=O)c3ccccc3C(=O)NCc3ccccc3)cc2s1 408750247 YPFMRHXRFQZLPG-UHFFFAOYSA-N 461.612 5.979 0 40 JKAB Cc1cccc(CSc2nc3ccc(NC(=O)[C@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)c1 408750703 QPXQTETYBTZZAS-AFMUBRCDSA-N 450.585 5.358 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1ccc(Br)cc1 408838856 JIICUECFKBYHTA-XSFVSMFZSA-N 492.325 5.412 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409004521 BJCBXYBWBIVUEI-JLPGSUDCSA-N 489.549 5.251 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)c(Br)cc1OCc1ccccc1 409014106 OXPBQEYYKOWJLA-NGZBARDMSA-N 490.419 6.262 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1cccc(F)c1 409065669 IQBDCOAJWBBNMM-LPYMAVHISA-N 464.468 5.035 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 409094940 GNOWNMSROLFYJS-UHFFFAOYSA-N 499.423 5.904 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 409113075 NJPXGAGNBWXBGP-UHFFFAOYSA-N 491.223 6.801 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1 409126040 DNZZVVAXZZZTLV-JJIBRWJFSA-N 494.012 6.597 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(F)ccc1C 409156671 TZSIAIJGINZRFP-UHFFFAOYSA-N 456.587 5.487 0 40 JKAB CC[C@@H](OC(=O)c1ccc(COc2ccc(Br)cc2)cc1)C(=O)c1ccccc1 409177499 GCEMHZNRQMFRSM-JOCHJYFZSA-N 453.332 5.846 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 409181854 FZRMCNBVXMKGOE-AREMUKBSSA-N 495.918 5.922 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O)c1ccccc1 409222406 CDLKAAKXJCCHRO-OEAKJJBVSA-N 463.942 5.838 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)C1=O 409245891 ALXUBOOGNGYINE-XDHOZWIPSA-N 466.386 5.954 0 40 JKAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1 409354490 GLEAARQWQHTSTL-UHFFFAOYSA-N 472.570 5.230 0 40 JKAB COc1ccc2oc(C(=O)N3CCN(C)CCCN(C(=O)CC(C)C)c4ccccc4C3)c(C)c2c1 643567446 YZIBCCQGPLHQJK-UHFFFAOYSA-N 491.632 5.107 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)Nc3ccccc3OC)c(=O)[nH]c2c1 879798 DGUDDXKJRSZRIC-UHFFFAOYSA-N 477.561 5.084 0 40 JKAB COc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OCc3ccccc3Cl)cc2)cc1 959612 FZKFAUAJWCZMFU-OVCLIPMQSA-N 451.906 5.123 0 40 JKAB O=C(CSc1nnnn1-c1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21 970051 TUIDTZDGEJNABD-UHFFFAOYSA-N 451.964 5.237 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(NC(=O)c3ccc(F)cc3)c2)nnc1-c1cccs1 1342510 QUARDQLUWLGTBE-UHFFFAOYSA-N 481.578 5.149 0 40 JKAB O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)Nc1ccccc1F 1465474 GEECFIWDDFUCGB-UHFFFAOYSA-N 477.542 5.577 0 40 JKAB CC(C)Oc1ccc([C@@H](CC(=O)NCC[C@@H](c2ccccc2)c2ccco2)c2ccccc2)cc1 1757726 USGBCOPELOOHQT-VMPREFPWSA-N 467.609 6.927 0 40 JKAB biogenic CC(C)(C)CC(C)(C)c1ccc(OCCOc2ccccc2NS(=O)(=O)c2ccc(N)cc2)cc1 1761835 YZVKDPFWEMCJRQ-UHFFFAOYSA-N 496.673 6.241 0 40 JKAB NCCCNc1nc(F)c(Cl)c(N2c3ccccc3Sc3ccc(Cl)cc32)c1F 1833530 SAXVKHXMRWIKKL-UHFFFAOYSA-N 453.345 6.362 0 40 JKAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)COc1ccccc1C(C)C 1944372 ZFIBTXCCZDDAHN-UHFFFAOYSA-N 467.587 6.131 0 40 JKAB O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccc(OCc2ccccc2)cc1OCc1ccccc1 2092322 NRDFLAYXDGVJOS-PKAZHMFMSA-N 495.962 6.843 0 40 JKAB CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 2093006 DDWKTZKGFQOCIU-HXUWFJFHSA-N 451.519 5.367 0 40 JKAB biogenic CCn1c2ccccc2c2cc(NC(=O)CCc3c(C)c4cc5c(C)coc5cc4oc3=O)ccc21 2147854 JJTPNIRULJYQNM-UHFFFAOYSA-N 478.548 6.855 0 40 JKAB biogenic CCOc1cc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 2213343 JWXCVQZHAJCINL-DEOSSOPVSA-N 489.955 5.913 0 40 JKAB O=c1c2c3c(sc2n(Cc2ccc(Cl)cc2)c(=O)n1-c1ccc(Cl)cc1)CCCC3 2240328 ZVVURMPEGRULTO-UHFFFAOYSA-N 457.382 5.448 0 40 JKAB Cc1ccc(OCc2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccc(Cl)cc2)cc1 2357884 VZHLUROMJNNPJL-UHFFFAOYSA-N 490.843 7.407 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)n1 2404477 QOJYUWNZAUYCKY-QGZVFWFLSA-N 487.762 5.724 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccccc2Cl)cc1 2447733 HMEYQMZITNDQCP-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nc3ccc(C)cc3o2)ccc1C 2595208 YQZJVXIAUNBPRN-VQHVLOKHSA-N 467.352 7.079 0 40 JKAB COc1ccccc1OCCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 2621683 LEEHCCYZQUBRKA-UHFFFAOYSA-N 458.436 5.374 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c1C 2623913 HGOBTHSUWSCSHN-QGZVFWFLSA-N 479.577 5.126 0 40 JKAB O=c1[nH]c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2scc(-c3cccs3)c12 2653719 VFXHJTNBZDQAQH-UHFFFAOYSA-N 476.549 5.054 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(OC)cc2)cc1 2720784 UCVXKUVCQXTVDQ-UHFFFAOYSA-N 484.581 5.169 0 40 JKAB COC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(SCc3nc4ccccc4[nH]3)nc2c1 2969778 IGDIWWKJVHNOJZ-UHFFFAOYSA-N 490.972 5.053 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)c(Cl)c4)cc3N2)cc1OC 3012051 ZCFAKBWQFZNPHL-UZLBHIALSA-N 494.901 5.775 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3ncnc4ccccc34)cc2)cc1 3252791 CGMSGAAHWIXUEX-UHFFFAOYSA-N 457.599 6.841 0 40 JKAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=S)NC(=O)c1cccs1 3265294 WTXJSVWQAPSLRO-UHFFFAOYSA-N 450.994 5.434 0 40 JKAB CCC[C@H](CNC(=O)CSc1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)cc1Cl 3302186 CTZSQVMXGFSDNP-CYBMUJFWSA-N 450.391 5.022 0 40 JKAB Cc1ccccc1-n1c(SCCOc2ccc(Cl)cc2Cl)nnc1-c1cccnc1 3323915 RKKGHRHTZBCCSM-UHFFFAOYSA-N 457.386 6.116 0 40 JKAB Cc1cccc(NC(=S)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)c1 3622693 QPWJJFSFGNBGPK-UHFFFAOYSA-N 496.079 8.161 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCCC2(CCCCC2)C1 6149121 VSPOQPFZEXKGSX-XMMPIXPASA-N 476.669 5.412 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(Cl)c1)N(c1ccccc1)c1ccccc1 6446492 HHCJQBRDGSAEBC-UHFFFAOYSA-N 498.011 6.440 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3ccc(F)cc23)cc1 6599864 LBOQRUNTMNIWTD-UHFFFAOYSA-N 479.508 5.483 0 40 JKAB COC(=O)c1ccc(COC(=O)C2c3ccccc3Oc3ccccc32)c(Br)c1 8383533 WRURQSSDIMBSPV-UHFFFAOYSA-N 453.288 5.217 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4cc(Br)ccc4Cl)c3)nc2c1 8384548 USHZJXAGNNKHQB-CQSZACIVSA-N 483.793 7.677 0 40 JKAB O=C(CSc1nc2ccccc2[nH]1)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccc(F)cc1 8426404 BPDWSJSVGMYAKB-CPJSRVTESA-N 456.546 5.344 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccccc3C)no2)cc1 8612674 NUNMHYPPMMDKGH-UHFFFAOYSA-N 483.597 5.908 0 40 JKAB CC(=O)NCCc1ccc(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 8734461 MCPAPXLHSBVLIN-UHFFFAOYSA-N 456.567 5.662 0 40 JKAB CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 8740018 CZIUJYUCDQBTSR-FQEVSTJZSA-N 469.559 5.012 0 40 JKAB biogenic Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810516 POCJDVWHCQGYSN-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8832057 RGBQTSXVPQVASY-UHFFFAOYSA-N 465.361 7.782 0 40 JKAB O=S(=O)(c1ccc(-c2nnc(SC/C=C/c3ccccc3)o2)cc1)N1CCCCCC1 8843944 HMQXKQVGLFMZGJ-DHZHZOJOSA-N 455.605 5.107 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccc(C)cc2)cc1OC 8964738 UJTGOGCYNDLJHL-UHFFFAOYSA-N 472.541 5.421 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccc5ccccc5c4)cc3C2)cc1 9203890 OMOPXGZRNWOYET-UHFFFAOYSA-N 456.567 5.148 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1SCc1ccccc1F 9224144 LTSAHPDDBLSSSS-UHFFFAOYSA-N 499.614 5.628 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N1c1ccc(F)c(F)c1 9225634 XXEWORXZTNGJDG-QHCPKHFHSA-N 456.901 5.098 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1ccc(F)c(Cl)c1 9225776 SAZCAKOKKFAUSZ-HSZRJFAPSA-N 456.901 5.098 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)N(C)Cc1ccccc1 9244462 ZYVNNVRTXYLQMN-UHFFFAOYSA-N 486.593 5.435 0 40 JKAB COc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(Cl)cc4)=NN3C(=O)CCC(=O)O)cc2c1 9301010 NFWZCZMLTAOMHS-FQEVSTJZSA-N 472.328 5.093 0 40 JKAB O=C(NCc1ccccc1)[C@@H]1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1 9329299 SOQJMQAXFUXMMB-LJQANCHMSA-N 469.368 5.242 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2-c2ccccc2)cc1 9337541 HWKTXRSIWGKYKL-UHFFFAOYSA-N 488.565 5.181 0 40 JKAB Cc1cccc(OC(=O)c2cccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)c1C 9371799 OACZOZGNZUJLST-RAWLKHAVSA-N 499.566 5.919 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9402800 VJWGVSJJUNWDNU-UHFFFAOYSA-N 499.731 5.377 0 40 JKAB COc1ccc(C2=NN(C(=O)CSCc3ccccc3)[C@H](c3cccc(OC)c3OC)C2)cc1 9443984 BKWNOQLRGGWDMS-DEOSSOPVSA-N 476.598 5.324 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3cccc(Br)c3)c3ccccc32)c(C)c1 9614471 LCPDIUSYAFDZCK-VWLOTQADSA-N 464.359 5.073 0 40 JKAB O=C(CSc1ccccn1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 9635460 PQKVUVXORSBDBO-QGZVFWFLSA-N 490.448 5.272 0 40 JKAB Cc1cc(C)nc(O[C@H](C(=O)O)C(OCc2ccccc2)(c2ccccc2)c2ccccc2)n1 9678565 YDEWEXVHUVHARJ-RUZDIDTESA-N 454.526 5.086 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2cn(CCNC(=O)c3c(F)cccc3F)c3ccccc23)c1 9778194 ALOUICWWZGPNGH-UHFFFAOYSA-N 493.579 5.697 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)c1ccccc1 9797394 UKKIGUHNDYJZRU-QFIPXVFZSA-N 476.627 6.212 0 40 JKAB CCCCn1c(-c2ccc(OCC)cc2)cnc1NCc1cccc(OCc2ccccc2)c1 9846070 GZFQJGGUOITZFG-UHFFFAOYSA-N 455.602 6.940 0 40 JKAB C[C@@H](CC(=O)NCc1cccc(Br)c1)CC(=O)N(c1ccccc1)c1ccccc1 9849786 NDGRENSKKXFPKV-IBGZPJMESA-N 465.391 5.847 0 40 JKAB CCc1ccc(Nc2nc(Nc3ccc(CC)cc3)nc(N[C@@H](C)C(=O)Nc3ccccc3F)n2)cc1 10059959 RGXAYBLYPRDWKI-SFHVURJKSA-N 499.594 6.062 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1C 10231577 YGCMNMOYGJCZIJ-UHFFFAOYSA-N 458.587 5.245 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccccc2-c2nc3ccccc3s2)cs1 10387198 VLBQUXIERXVTQH-UHFFFAOYSA-N 485.590 6.461 0 40 JKAB CCc1ccc2c(c1)[C@@]1(Oc3c(OC)cccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN31)C(=O)N2 12130243 SZMKYPJAJBTYGN-BKMJKUGQSA-N 459.933 5.260 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)cc(Br)c2O[C@@H]3c2ccccc2)cc1 12273711 XAJQJZVRANISHN-FYYLOGMGSA-N 498.218 6.762 0 40 JKAB Cc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccc(Cl)cc4)oc3C)c2C)cc1Cl 12415588 ZRXMHFSRESREHJ-UHFFFAOYSA-N 457.317 5.511 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccn1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 12477361 PRMQCHCZTUHEPX-VWLOTQADSA-N 465.594 5.044 0 40 JKAB Cc1ccc(-c2csc3ncn(Cc4csc(COc5ccc(F)cc5)n4)c(=O)c23)cc1C 12927802 LGDXZEWJMHUJDQ-UHFFFAOYSA-N 477.586 5.965 0 40 JKAB CCOc1ccc(-c2nc(NC(=O)c3ccccc3SCC(=O)N3CCCC3)sc2C)cc1 13056649 UCDPBDNTJVGXLU-UHFFFAOYSA-N 481.643 5.484 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13065031 JMLMKZONVXUWTI-VWLOTQADSA-N 486.664 5.473 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccccc3F)n(Cc3ccccc3)c2=S)cc1OC 13073548 YMNIGLZFQPNKSN-UHFFFAOYSA-N 478.593 5.375 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(-n5nncc5-c5cccs5)cc4)cc3)sc2c1 13097527 UYNVFDXKRHDOIQ-UHFFFAOYSA-N 493.617 6.833 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1ccc(C(C)=O)cc1 13502110 XCJMRUPHBBQBSE-NDEPHWFRSA-N 499.611 5.520 0 40 JKAB COc1cccc(CN(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(Cl)cc2)c1 13502283 ZYTKBUCZEXFKOP-AREMUKBSSA-N 492.019 5.576 0 40 JKAB Cc1cccc(C)c1N1CC(=O)N(c2ccc(Br)cc2)[C@H](c2ccsc2)C1=O 13591766 LLMHJEVVHWGMMA-OAQYLSRUSA-N 455.377 5.249 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)s4)=NN32)cc1 13751316 LQSYEAUQSZTULK-UGKGYDQZSA-N 455.377 6.070 0 40 JKAB CCOc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OCC)c(OC)c2)N2NC=NC2=N3)cc1 13811117 LFMBLQPIDQGMHY-VSGBNLITSA-N 496.567 5.297 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1C 14269707 VLPVKTSABHZJJF-UHFFFAOYSA-N 459.571 5.864 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 14412377 SJBMTTLOEKXONR-UHFFFAOYSA-N 464.631 5.987 0 40 JKAB CC(=O)Nc1cccc([C@@H](C)N(Cc2ccccc2)C(=O)COc2cccc(Br)c2)c1 14729563 FNKGRSYJQWXROR-GOSISDBHSA-N 481.390 5.576 0 40 JKAB O=C(Nc1ccc(Br)cc1Cl)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 14785286 WAOCJJLYEUHBKL-SJAGGWKPSA-N 465.819 5.248 0 40 JKAB Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2c1[C@@H](c1ccc3c(c1)OCO3)CC(=O)N2 15106778 FARXSTDFGPOTIC-OAHLLOKOSA-N 474.460 5.530 0 40 JKAB Cc1nc2ccccc2c2c1C(=O)N(c1ccccc1C(=O)OCc1ccc(Cl)cc1)C2=O 16266153 ZNHJABCOHNVXDA-UHFFFAOYSA-N 456.885 5.354 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNCc2ccccn2)c(Cl)c1 16545935 ROCMLKXGJHJMBQ-UHFFFAOYSA-N 452.179 6.020 0 40 JKAB Cc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)C[C@H]2C)cc1 16712822 CFCAXJZMKBYLKK-JOCHJYFZSA-N 494.042 6.764 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Br)cc1)c1cccc(Cl)c1 17246413 SDTMVAAFTVHORO-UHFFFAOYSA-N 489.782 5.590 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC[C@@H](c5ccccc5)C[C@@H]4C3=O)cc2)cc1 17988689 CZWLFBTUHJVFNG-AFESJLNVSA-N 481.548 5.108 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 19856240 RALIWSJBHMSFDX-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB COc1cc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c(OC)cc1Cl 20455407 TYJIFEWCWDKDHM-UHFFFAOYSA-N 495.384 5.372 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cccc(Oc2ccccc2)c1 20802832 YJDYXFPSBKSKSB-RRPNLBNLSA-N 497.595 5.990 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3cccc(Cl)c3)cc2s1 20894936 RUEDXJHFHJVXKU-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(OC)cc2OC)cc1 20970214 DXXFLGRLYKVDBX-SANMLTNESA-N 468.557 5.544 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1cccc(Br)c1 21123662 NAXYTPBQFBXDAQ-NTEUORMPSA-N 490.401 5.063 0 40 JKAB CCOc1ccccc1[C@H]1c2c(C)nn(-c3ccc(C)cc3)c2N=C2C(Cl)=CC(Cl)=CN21 21540827 OJDLJLYNHMIQSA-QHCPKHFHSA-N 465.384 6.539 0 40 JKAB Cc1ccc(-c2nc(CSc3nc4c(oc5ccccc54)c(=O)n3C[C@H]3CCCO3)c(C)o2)cc1 21657957 CSZZREZVUCDNKD-LJQANCHMSA-N 487.581 5.886 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2Cl)cc1)c1occc1CS(=O)(=O)c1ccccc1 22023611 MQCNBDJHLOUWIG-UHFFFAOYSA-N 467.930 5.952 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)n1-c1ccc(C)cc1 23200200 XXHQXCZEFYELIJ-IBGZPJMESA-N 490.604 5.530 0 40 JKAB CC(=O)N(c1nc(/C=C/C(=O)N(Cc2cccs2)Cc2cccs2)cs1)c1ccccc1F 24465466 UHVXZQJBMNQNHF-ZHACJKMWSA-N 497.642 6.332 0 40 JKAB CCCSc1ncc(Br)c(C(=O)Nc2nc3ccc(OCC)cc3s2)n1 27794790 YYXTZVDRVCKWML-UHFFFAOYSA-N 453.387 5.002 0 40 JKAB Cc1cc(C)n(Cc2cccc(C(=O)Nc3ccc(Br)cc3Br)c2)n1 27970809 RICWCLVNIJGRBI-UHFFFAOYSA-N 463.173 5.326 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)C(/C=C\c2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N1 31829962 ORHWYFRPRZZBHQ-HNENSFHCSA-N 477.608 6.361 0 40 JKAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccc(COc2ccccc2)c1 32116594 MKNGHNGTHRHBLF-UHFFFAOYSA-N 477.152 5.749 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(-c2ccc(Br)cc2)o1 32118595 BIEARPTWZWPMMR-UHFFFAOYSA-N 486.174 5.848 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)sc2c1 32118710 RSIREKZTGVXRBS-UHFFFAOYSA-N 459.640 6.284 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)N2CCCCC2)cc1 32624330 LSZYRXQFRFRJRK-AREMUKBSSA-N 459.590 5.186 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)cn(C)c3c(=O)n2CCC(C)C)cc1 33114514 OEVDGVLBIOCMSP-UHFFFAOYSA-N 490.629 5.188 0 40 JKAB O=C(CSc1nnc(-c2ccco2)o1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 33477441 WHVMVVFNZCZVIF-YRVBQQJBSA-N 476.514 5.431 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2-c2ccc(C)cc2)cc1 33739215 VJPBLWIGZOSHGJ-UHFFFAOYSA-N 472.614 5.811 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 34857115 KRNVBAWJRPOJQV-PMAPCBKXSA-N 451.588 6.124 0 40 JKAB Cc1ccc(-c2csc(SCC(=O)Nc3cc(Cl)ccc3N3CCOCC3)n2)cc1 35074437 ITSOJMJXUXGVAU-UHFFFAOYSA-N 460.024 5.339 0 40 JKAB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)c(C)c1 35646433 KZOJHNVCYZYXDT-NDENLUEZSA-N 453.361 6.218 0 40 JKAB Cn1ccnc1[C@H](NC(=O)CCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 36397179 WEPMXIABQHTPTA-HSZRJFAPSA-N 468.388 5.373 0 40 JKAB Cc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(Cl)cc1 40397665 IEGRJQFXOLNUCH-UHFFFAOYSA-N 453.933 5.397 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 44850479 BWFVGOPBZJTFAV-UHFFFAOYSA-N 461.008 5.286 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2CN2CCN(c3ccccc3F)CC2)cc1 54105807 BTOGAULCPJIYSF-UHFFFAOYSA-N 453.583 5.087 0 40 JKAB Cc1cc(N2CCN(Cc3ccc(Cl)cc3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 54274627 YWCOUJAOWJHUMC-UHFFFAOYSA-N 466.416 5.642 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3)nc2c1 57313772 RTLAMZUYOPCHMS-UHFFFAOYSA-N 465.347 6.362 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 64513896 OXVUXGFZHDKYLS-VCFAZYFWSA-N 488.709 5.175 0 40 JKAB biogenic Cc1ccc(-n2cc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)c3ccccc3c2=O)cc1 67245274 YNUCDKVKGRRYKT-UHFFFAOYSA-N 463.415 5.915 0 40 JKAB CCOc1ccc(OC[C@H](CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)OC)cc1 72181690 XUSHRWKGYJCOBK-DEOSSOPVSA-N 472.029 5.126 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3n(C)c2=O)C[C@@H]1c1ccco1 95945929 RDNGWOJINVTGTG-OAQYLSRUSA-N 459.933 5.540 0 40 JKAB COc1ccc(C(=O)COc2ccc3occ(-c4cc(OC)c(OC)c(OC)c4)c3c2)cc1OC 96116434 HCPWRTXKIJGINP-UHFFFAOYSA-N 478.497 5.405 0 40 JKAB biogenic COc1ccc([C@@H]2CC3=Nc4ccccc4N[C@@H](c4ccc(OC)c(OC)c4)C3=C(O)C2)cc1 101165120 HAHGJXQYHCBUIU-GDJIYFAZSA-N 456.542 6.341 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)N[C@H]5C[C@@]4(C)Oc4ccccc45)c3)CC2)c1C 101379090 XEDSCHOKQDXLJZ-SETSBSEESA-N 496.611 5.035 0 40 JKAB COc1ccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 107028249 GSOHWAFUYWWATJ-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccc(-c2ccc(Br)cc2)o1 108134533 IALQDIYOWVVUFV-UHFFFAOYSA-N 467.344 5.695 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 108235731 AENWQPAFQHYEGC-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CN6C(C)=O)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 118917299 CUIHFVBXGFUGAP-ASYLHUBJSA-N 497.720 6.117 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(Cl)c2)c(C)cc1Br 138806953 DUMFROMFQNSSCB-UHFFFAOYSA-N 481.774 5.010 0 40 JKAB O=C(NCc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 222784132 BFUZNBOFLXMLAA-UHFFFAOYSA-N 491.440 5.005 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223226381 RBTARAIAZPQECI-LJQANCHMSA-N 459.030 5.350 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223326088 FJTYWFDQNXQDLK-KRWDZBQOSA-N 493.431 5.031 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 223426761 CIJBKZBCDLBXJI-YWEHKCAJSA-N 456.630 5.401 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 223493892 JTGCYMKPKLCIIF-OAQYLSRUSA-N 479.448 5.711 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 223495042 UROUVWSPBIUYOF-GOSISDBHSA-N 470.557 5.233 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccccn1 223554533 HCODYDDCVHLEES-PKTZIBPZSA-N 481.408 6.216 0 40 JKAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223566714 BOPJOQFHYAINNE-MHZLTWQESA-N 479.020 5.578 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 223576712 CJTZHMQGEXOCMC-FIPFOOKPSA-N 491.075 6.054 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 223889105 VJRKMXCHDFUOHP-HSZRJFAPSA-N 495.516 6.340 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 223975966 SECWFHZAKYLFCN-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 223979835 JHXTYSDZWGKUNW-HHHXNRCGSA-N 490.669 5.095 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1 223988982 JDOWKUTXXOQLDT-RPBOFIJWSA-N 454.555 5.477 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 224007242 GLKKRENYGKCLBK-IBGZPJMESA-N 489.487 6.526 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1c(F)cccc1Cl 224055795 XNDXUTUKEIKTJI-OAHLLOKOSA-N 468.997 5.183 0 40 JKAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1COc1ccc(Cl)cc1 224157469 SVIHGWQMTCWWAZ-UHFFFAOYSA-N 493.728 5.785 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1c1ccccc1 224158444 OKPBRFBSSZTZTL-XZOQPEGZSA-N 465.409 6.356 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1 224244060 BHFUHVSTESVMOT-SANMLTNESA-N 463.021 5.357 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 224332100 FEFLKXYIDYXFIL-FTJBHMTQSA-N 471.651 6.874 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)OC)cc3)o2)cc1 224355092 SYFYGZDIRMYAIR-CLJLJLNGSA-N 483.593 5.868 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224410470 MGOCVOCWWMDEKV-SXOMAYOGSA-N 464.569 6.342 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224482325 XBJGKGNKQNJAQB-BJKOFHAPSA-N 489.000 5.489 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccc2)N1c1ccc(Br)cc1 224503765 DXXDZBSHWFBZKQ-DHIUTWEWSA-N 475.415 5.812 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1ccc(-c2ccccc2)cc1 224554841 JHMJZDKFCZDWDI-UHFFFAOYSA-N 492.402 7.890 0 40 JKAB Cc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224806574 UFLBCKRYBVXUIG-SSEXGKCCSA-N 498.667 5.853 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Br)s1 224859488 FCZJMPSPEHDKGD-SJORKVTESA-N 466.813 5.442 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1ccccc1 224867642 KSOMKKBKTIHBPH-FTJBHMTQSA-N 489.044 6.084 0 40 JKAB CC[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224889893 NJKXMZXYWAOCGQ-MRXNPFEDSA-N 485.311 5.075 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 224955758 DJHLTVCZLJPLFM-VWLOTQADSA-N 482.983 5.023 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225150090 KCQBHQHCSKSVBA-INIZCTEOSA-N 481.851 6.056 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225150220 XWKRBYYIPNAMFJ-MRXNPFEDSA-N 465.396 5.541 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 225262515 YNKIMSAZCCBQFO-SANMLTNESA-N 460.643 5.335 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1cc(C)cc(C)c1 225326255 NKMKNHUCPZYCJU-HHHXNRCGSA-N 496.717 5.802 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 225342739 IGFIMORVBAGCBB-JKSUJKDBSA-N 485.452 5.698 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cccc2ccccc12 225344713 AAWOBMJNNWYDMY-HHHXNRCGSA-N 488.628 5.484 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225563665 LFHVRRGOIXVDNZ-MUUNZHRXSA-N 470.657 5.611 0 40 JKAB O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225579161 LMOFEMBWWFNHIS-UHFFFAOYSA-N 472.004 5.392 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 225693253 LHCYTAIGRMMMBI-AFMDSPMNSA-N 499.482 6.801 0 40 JKAB COc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225979296 BRCMPEGADINYPF-UHFFFAOYSA-N 474.074 5.173 0 40 JKAB CCOc1ccc2c(c1)[C@H]1Oc3ccc(OCC)cc3[C@H]3Oc4ccc(OCC)cc4[C@@H](O2)N13 226319623 GEOHPUZDCZXFCE-ZONZVBGPSA-N 461.514 5.758 0 40 JKAB CC1(C(=O)N2C[C@H]3CC[C@H](Cc4cccc(Cl)c4)[C@H]3C2)CCN(C(=O)c2ccccc2)CC1 257252226 JUABEHANJCBWRO-VDKIKQQVSA-N 465.037 5.310 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(C(F)(F)F)c3)N2)cc1 257291386 QGSKRQRFXPPGHH-HVCNVCAESA-N 498.593 6.606 0 40 JKAB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C 257373527 AAJIHHYEPHRIET-BVOAFLQOSA-N 456.711 6.629 0 40 JKAB endogenous,in-man COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)Cc2ccccc2)cc1Cl 408584486 QMBGDUFSUOLFHU-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCCCC1)c1ccc(Cl)c(Cl)c1 408590120 JIQPSIJINVATCN-UHFFFAOYSA-N 499.460 5.345 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cn(C(C)C)c4ccccc34)C(=O)O)n[nH]2)c1 408634539 VXSVWJLMQNIYNB-NHDPSOOVSA-N 464.547 5.242 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C(C)C)c(C)c2)cc1C 408674894 LOISAABYCIZRMZ-UHFFFAOYSA-N 480.630 5.862 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(Cl)ccc3C)n2)c(C)c1 408694281 IIVNLNGERGWEFW-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1 408695062 OLMPZRIKSVVERL-UHFFFAOYSA-N 453.727 5.603 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Br)cc2C(C)C)nc1-c1ccc(F)cc1 408696428 BHOSQOZBLSHXGZ-UHFFFAOYSA-N 493.380 6.520 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccccc3F)nc2-c2ccc(Br)cc2)c1 408699931 XJDJSZVMFCZKAR-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1)c1ccc(Cl)cc1 408751208 XSLSPDUKUSDVLI-IRXDYDNUSA-N 471.003 5.604 0 40 JKAB O=C(/C=C/c1ccccc1)Oc1ccccc1/C=C1/N=C(c2sc3ccccc3c2Cl)OC1=O 408840691 CZXLLFDDEKVTML-ORZQUIQWSA-N 485.948 6.518 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c1 409052224 GTSHHYBVESTANX-JLPGSUDCSA-N 463.530 5.828 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C1=O 409069301 CLIDDRSHACWTDV-LICLKQGHSA-N 452.757 5.738 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(C)c3)cc2Br)C1=O 409100433 VYZQMGXOAYVPSO-VXLYETTFSA-N 462.365 5.401 0 40 JKAB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409125784 ABHSTNQZOCJJOC-YBFXNURJSA-N 468.358 5.264 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)o1 409168584 NAXIGPFKRBXAML-RGVLZGJSSA-N 460.338 6.499 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)cc(I)c1OC 409201067 UVNOYWFFFJDTKR-UHFFFAOYSA-N 462.125 5.073 0 40 JKAB Cc1c(C=O)c(-c2nc3ccccc3s2)c(C)n1-c1ccc(I)cc1 409250489 MLFJPBDVVSWOKK-UHFFFAOYSA-N 458.324 5.788 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O)Nc1cccc2ccccc12 409355881 FEWDJBHCXHWFKK-VXLYETTFSA-N 457.338 5.822 0 40 JKAB O=C(COc1ccccc1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582230 XCUCXLOANOQOKC-MHZLTWQESA-N 478.592 5.710 0 40 JKAB Cc1cc(C)cc([C@H](c2ccccc2P(C(C)(C)C)C(C)(C)C)N(C)[S@](=O)C(C)(C)C)c1 1857795016 HDWNFMMQTMQPQR-NLGDKJDOSA-N 473.707 7.491 0 40 JKAB Cc1ccc2nc(O)c(CN(Cc3ccco3)C(=O)Cc3ccc(Cl)c(Cl)c3)cc2c1 2037835008 QSBUCYRNTYKNJX-UHFFFAOYSA-N 455.341 5.920 0 40 JKAB CC(C)c1ccc(CN2CCCCCCCN(C(=O)c3ccncc3)c3ccc(C(=O)O)cc3C2)cc1 2037949611 CFDYQOQWCBINLU-UHFFFAOYSA-N 499.655 6.516 0 40 JKAB CC1(C)CCC[C@](C)([C@@H]2CC[C@@]3(C)[C@H]2[C@@H](O)C[C@H]2[C@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@@]23C)O1 2061000854 QFJUYMMIBFBOJY-WNOYLEGZSA-N 476.742 5.712 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)c1cccc(Cl)c1)Nc1c(Cl)cc(Cl)cc1Cl 857098 DUXFAYGNUTVKLL-UHFFFAOYSA-N 472.155 6.174 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 863514 TVCHUHWLSHCWRC-UHFFFAOYSA-N 486.977 5.708 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F)N1CCSCC1 867039 MLXIHIJZXUEDAB-OLZOCXBDSA-N 465.328 5.039 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2cc(C)ccc2C)c1C 868933 ZJOMOYXVJRTWHP-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB COc1ccc(NC(=O)COc2ccc(C(=O)Nc3c(Cl)cc(Cl)cc3Cl)cc2)cc1 952091 VLPDOZRRZJIABQ-UHFFFAOYSA-N 479.747 5.925 0 40 JKAB COc1cc(Br)c(NC(=O)COc2ccc(Br)cc2)c(Br)c1 1054269 RXXBCPOHTBSWIO-UHFFFAOYSA-N 493.977 5.000 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccccc1 1331567 CCRXMHKHPVTIDZ-AREMUKBSSA-N 458.558 5.521 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2cccs2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 1353980 OYPDZGLULJYFSW-SANMLTNESA-N 490.650 5.447 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)Nc3ccccc3Cl)cc12 1371673 BCVFMHALHVMWRG-UHFFFAOYSA-N 463.940 6.172 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)cc3)c(OCC(=O)Nc3cc(OC)ccc3OC)c(=O)c2c1 1987654 ZPGXLTBWRRNZAT-UHFFFAOYSA-N 493.943 5.711 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc4ccccc4c3)cc12 2061439 XKWFHZJYCDSAKL-UHFFFAOYSA-N 499.544 5.717 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(COc2ccc(Cl)cc2)cc1 2107916 WTSOOESLRRESKY-UHFFFAOYSA-N 463.702 5.776 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@H](C(=O)O)c4ccccc4)c(C)c3cc2c1-c1ccccc1 2120802 IVZUZOQBVDDKLQ-SANMLTNESA-N 495.531 5.616 0 40 JKAB biogenic CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)CC(=O)N32)cc1 2147555 MEJVUOGWNAXCDY-LSYYVWMOSA-N 455.602 5.309 0 40 JKAB biogenic COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 2204023 DPKGEIXMQSGTHG-QHCPKHFHSA-N 450.560 6.156 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@@H]2c2ccccc2F)cc1OC 2209807 FWHLBFHGFRLQCS-VWLOTQADSA-N 487.527 5.354 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)cc1 2238934 YCFUBVAORIUWMO-UHFFFAOYSA-N 470.381 6.491 0 40 JKAB C[C@H]1CCCc2sc3c(c21)c(=O)n(-c1ccccc1)c1nnc(SCc2ccccc2)n31 2292493 QZOAUDYTKLSASA-INIZCTEOSA-N 458.612 5.827 0 40 JKAB Cc1ccc2nc(N3C(=O)c4oc5ccc(Cl)cc5c(=O)c4[C@@H]3c3ccccc3)sc2c1 2327043 OJKUVFJDODKFBL-NRFANRHFSA-N 458.926 6.114 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 2360633 BEWVZUZPIZHLPO-UHFFFAOYSA-N 495.004 5.629 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(C)cc4)N2N1)[C@@H](c1cccc(Cl)c1)Oc1ccccc13 2398787 GAVMWKJDHGUTBH-BJKOFHAPSA-N 473.001 6.143 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccccc2)cc1 2444641 NRRQOAFGAONPPM-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB Cc1c(-c2ccc(Cl)c(Cl)c2)nn(-c2cccc(F)c2)c1-c1ccc(Cl)c(Cl)c1 2733276 COYQNQLLQSXMCA-UHFFFAOYSA-N 466.170 8.267 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccc(CC(C)C)cc1 2759192 ZXQJHUDEFZFWLW-UXHICEINSA-N 469.603 5.704 0 40 JKAB CCn1c(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nnc1-c1ccccc1 2782844 MRJKGHIGBIQLIL-UHFFFAOYSA-N 458.974 6.278 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COc2ccc(N(C)C(=O)C(C)(C)C)cc2)cc1 3236283 ZFIAMEVBONPWEG-UHFFFAOYSA-N 473.617 6.260 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)c1cccc(C(F)(F)F)c1 3247368 VXOIEEYBBJJYKF-UHFFFAOYSA-N 457.452 6.067 0 40 JKAB COc1ccc(NC(=S)c2c(C)c3c4n(c(CN5CCCc6ccccc65)nn24)CCCC3)cc1 3265855 HZJPNEVQVHTNIU-UHFFFAOYSA-N 485.657 5.530 0 40 JKAB Nc1c(C(=O)Nc2ccc(OC(F)F)cc2)sc(Nc2ccc(Cl)cc2)c1C(=O)NC1CC1 3277074 OURCPIUYROJPHP-UHFFFAOYSA-N 492.935 5.473 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3CCCCCC3)nnc2-c2ccc(Cl)cc2)cc1 3280456 UNXOMMRXFNEIKZ-UHFFFAOYSA-N 456.999 5.091 0 40 JKAB CCc1c(C)sc2nc(SC[C@@H]3COc4ccccc4O3)n(-c3ccc(C)c(C)c3)c(=O)c12 3326307 MLJPSIZUPYHWRN-IBGZPJMESA-N 478.639 5.867 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H]3Cc4ccccc4CN3C(=O)c3ccccc3)ccc21 3366357 XHLNZNROXZFNGK-LJAQVGFWSA-N 473.576 6.020 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCC3 3438994 OQVIJOCEBJIPQJ-KRWDZBQOSA-N 481.687 5.291 0 40 JKAB CC(=O)Oc1cc2c(cc1Cl)[C@H](c1ccccc1Cl)C[C@]1(CC(C)(C)NC(=S)N1)O2 3671907 WYOINXSZSIWJFB-OYHNWAKOSA-N 465.402 5.176 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2C1 3947451 MIJYXULNPSFWEK-ZRYQPDKHSA-N 456.711 7.234 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(Cl)cc1 4199836 WREFFVGYBCSQGV-NONVJHHQSA-N 461.967 5.239 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccccc3C(=O)OC)C3CCCCC3)cc2c1 6135000 NKQXOCANHGDSLK-UHFFFAOYSA-N 477.630 5.409 0 40 JKAB Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2cc(Cl)ccc2C)cc1 6280045 UCANQFUEMNVGMD-UHFFFAOYSA-N 496.011 6.020 0 40 JKAB COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6282900 VLLWHDSWXPHAMZ-RUZDIDTESA-N 490.652 5.164 0 40 JKAB O[C@]1(C(F)(F)F)CC(c2ccccc2)=NN1c1nnc(-c2ccccc2)c(-c2ccccc2)n1 8431379 GYNZBPACBOGRGI-DEOSSOPVSA-N 461.447 5.071 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1CCCCCc1nnc(SC/C=C/c2ccccc2)o1 8433159 APBVBGCAMYOKLU-FMIVXFBMSA-N 483.593 6.037 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@@H](C)O)cc4)c(Cl)c3N2)cc1 8711962 KRTZIHXNKOXAIQ-FSPWUOQZSA-N 478.902 5.811 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(Cl)cc2)CC1=O 8752216 UYXOOIOUTISTMM-SFHVURJKSA-N 461.949 5.298 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)c1 8835245 VVNZCWCJBYCGOE-UHFFFAOYSA-N 480.977 5.705 0 40 JKAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc23)cc1 8856984 BGHFTYAQKNGOMU-DEOSSOPVSA-N 485.392 5.482 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1ccccc1C(=O)c1ccccc1 8862447 HOCULWFDLZBBEC-UHFFFAOYSA-N 474.611 5.227 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 8874823 WETVZBXLWYQHIF-LHSJRXKWSA-N 485.447 6.776 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)cc1 9119902 CKWXIPFIYOXDMH-IBGZPJMESA-N 471.582 5.324 0 40 JKAB Fc1ccccc1OCc1nnc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1 9128318 ZPWKBPNLQVBVAQ-UHFFFAOYSA-N 459.506 5.328 0 40 JKAB O=C(c1ccccc1)[C@@H]1CN(Cc2ccccc2)C[C@H](C(=O)c2ccccc2)C1c1ccccc1 9144782 IPWAFJULWVHAIF-BWMKXQIXSA-N 459.589 6.284 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)NCCc4ccccc4)c(C)c3cc2c1-c1ccccc1 9199126 IFRCJDCCQLTGKK-UHFFFAOYSA-N 451.522 5.724 0 40 JKAB Cc1cccc(NC(=O)c2c(-c3ccccc3)c3c4n(c(-c5ccc(Cl)cc5)cn24)CCCC3)c1 9292065 UYFYHJZBHFPRNG-UHFFFAOYSA-N 480.011 7.625 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c(C)c1 9295294 CYYLKJKXMFHNMI-RPWUZVMVSA-N 489.576 5.011 0 40 JKAB COc1ccc(Cl)c2sc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)nc12 9325711 JVOKGRNMMKZFKL-UHFFFAOYSA-N 491.953 5.151 0 40 JKAB COc1ccc(-c2noc(CCC(=O)N3CCCC[C@@H]3c3nc4ccccc4s3)n2)cc1OC 9463687 FQSSAZSDKPWPEW-GOSISDBHSA-N 478.574 5.050 0 40 JKAB Cc1ccc2nc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)cc(=O)n2c1 9507146 CYPFTORMTPIKMP-UHFFFAOYSA-N 451.983 5.322 0 40 JKAB C[C@@H]1CCC[C@H]2CCCN(C(=O)c3cc4nc5c(c(C(F)(F)F)n4n3)CCc3ccccc3-5)[C@@H]21 9556235 QWOOILJBKHEBRB-LPXYKDPNSA-N 468.523 5.555 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1ccc(Cl)cc1 9571794 KQPWWPWTGUQOKZ-UHFFFAOYSA-N 452.942 5.381 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCC(C(C)(C)C)CC3)N=C2c2ccc(C)cc2)cc1 9599362 VQIKAXVHKOVGDL-UHFFFAOYSA-N 477.674 6.509 0 40 JKAB Cc1cc(I)ccc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 9601690 AFTHYWKLYUUJKN-UHFFFAOYSA-N 465.143 5.033 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)CCCSc2ccccc2)c1 9661864 NXCJARUEZJOENS-UHFFFAOYSA-N 456.589 5.007 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1 9730829 TWVPXXHRCDLYCO-UHFFFAOYSA-N 457.889 5.862 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(OCc3ccc(C)cc3)cc2)n2ncnc2N1 9905476 DGNKUDFHHGTMHW-VWLOTQADSA-N 485.975 5.747 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1cccc(Cl)c1 9969397 DNDOGMTWGVSLJL-UHFFFAOYSA-N 479.920 5.655 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(Cl)c4C)cc3C[C@@H]2C)cc1 10326698 CSDRAMRCQKTEQP-INIZCTEOSA-N 454.979 5.349 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccco3)=NN2C(=O)CN2CCCCC2)cc1 10435187 ZZXYWGQEOUCORQ-HHHXNRCGSA-N 493.611 5.604 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2=C(c3ccccc3)SCCO2)cc1 12389018 YQDDTBZCCOTYCC-UHFFFAOYSA-N 486.549 5.764 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3ccccc3Cl)c(C)nc2n1Cc1cccc(OC)c1 12484935 KGBHMFCITISRIF-UHFFFAOYSA-N 477.996 6.437 0 40 JKAB COc1cc(/C=C/c2nc3cc(C)c(C)cc3s2)ccc1OCC(=O)Nc1ccc(C)cc1 12563829 YOKFVLGLMKNQNT-XYOKQWHBSA-N 458.583 6.418 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2NC(=O)c2ccc(Oc3ccccc3)cc2)cc1OC 12635474 FIRHQMFPZRQCIL-UHFFFAOYSA-N 491.547 6.601 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CN[C@H](c3ccccc3)c3cccs3)cc2)cc1 12795642 UIEGEGHYSXDXRP-AREMUKBSSA-N 471.582 5.327 0 40 JKAB O=C(Nc1cc(OCC(F)(F)C(F)F)cc(Oc2ccccc2)c1)c1cnn2cccnc12 12845370 KUEHWFNHEDUDTD-UHFFFAOYSA-N 460.387 5.053 0 40 JKAB Cc1ccc(Sc2ncnc3c2c(-c2ccccc2)c(-c2ccccc2)n3Cc2ccccc2)cc1 12955117 HAUDRCKDSOPGRX-UHFFFAOYSA-N 483.640 8.273 0 40 JKAB Cc1ccc(-n2nc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c3ccccc3c2=O)cc1C 12955246 IXKCFDLVRYDMHS-UHFFFAOYSA-N 462.431 5.738 0 40 JKAB Cc1ccc(Nc2nc(COC(=O)c3ccccc3SCC(=O)NC(C)C)cs2)cc1 13041263 VNVCYJHBARFYMF-UHFFFAOYSA-N 455.605 5.169 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13064554 RIMQFUVWNWWTGJ-QHCPKHFHSA-N 450.631 5.172 0 40 JKAB COc1ccc(-c2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)n2C2CCCCC2)cc1 13075021 AOTGQDGUBXVBSD-UHFFFAOYSA-N 482.009 6.455 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H](c3ccc(F)cc3)Nc3ncnn32)cc1OC 13097419 ZUMBFHXZAAEHMX-BJKOFHAPSA-N 496.546 5.433 0 40 JKAB CCOC(C(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)(c1ccccc1)c1ccccc1 13102599 IEXZSEQJUHNSAS-NDEPHWFRSA-N 475.592 5.943 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)COc3ccc(Br)cc3Br)c2C)cc1 13114332 NCVIEFQGGMWNEH-UHFFFAOYSA-N 493.199 5.340 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc(NC(=O)c2cccs2)cc1 13117771 NGSCZLXLFHADPI-UHFFFAOYSA-N 463.540 5.147 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498862 ZOTKPPAGMBHHHX-XMMPIXPASA-N 492.693 5.738 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3nc2Cl)C(=O)C2CCC2)cc1OC 13562000 RTFPQDKWBISXOJ-UHFFFAOYSA-N 452.982 5.851 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccccc3)C2)c(OC(=O)c2ccccc2)c1 13659681 ZJGBNCSUAUJGKS-MHZLTWQESA-N 476.532 5.906 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccccc3)ccc2Cl)c1 14153247 XHTLFRLSMMVGHR-UHFFFAOYSA-N 475.035 5.280 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)c(O)c1 14270192 ZAEGOXNRTVPLNY-UHFFFAOYSA-N 461.543 5.261 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14272030 WDWMXSNHDREQDR-UHFFFAOYSA-N 463.773 7.184 0 40 JKAB CC(=O)Nc1cccc([C@H](C)N(Cc2ccccc2)C(=O)COc2cccc(Br)c2)c1 14729564 FNKGRSYJQWXROR-SFHVURJKSA-N 481.390 5.576 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1C 15018965 SPSFQJBLTCPKJN-UHFFFAOYSA-N 471.380 5.338 0 40 JKAB COc1ccc([C@H]2CC(=O)Nc3sc(C(=O)Nc4cccc(C(F)(F)F)c4)c(C)c32)cc1O 15106790 VDTXTCFNNIRNKS-OAHLLOKOSA-N 476.476 5.516 0 40 JKAB CCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2ccc(NC(=O)CCC)cc2)cc1OCC 15355486 GNLYZVQGKOGEON-XLCPLWEUSA-N 467.562 5.441 0 40 JKAB Cn1c(COc2cccc3cccnc23)nnc1SCC(=O)c1ccc(Cl)cc1Cl 15441637 FAENAPVVZWFEPS-UHFFFAOYSA-N 459.358 5.224 0 40 JKAB CC(C)(C)c1ccc(Cn2c(/C=C(\OC(=O)c3ccccc3)c3ccccc3)nc3ccccc32)cc1 15932690 IKMFAGSODDSAGW-SWKFRHMKSA-N 486.615 7.737 0 40 JKAB O=C(Nc1cc(-c2ccccc2)cs1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 16492759 QLUZIDPFNPVMTI-UHFFFAOYSA-N 452.532 5.607 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc(Cl)c(Cl)c1 16545513 IXRKVQNHYWDURI-UHFFFAOYSA-N 474.394 6.103 0 40 JKAB CC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C)c(C)c(NS(=O)(=O)c3ccc(Cl)cc3)cc12 16779585 LQHJBXQVZUBZDY-UHFFFAOYSA-N 481.017 6.521 0 40 JKAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(Cl)cc1C(F)(F)F 19869116 KENVVEYAVIWKKA-UHFFFAOYSA-N 484.858 5.312 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2Cl)cc1 20038354 SFRXIPWKSQMMOF-UHFFFAOYSA-N 491.012 5.969 0 40 JKAB Cc1cccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)c1 20106293 NNBXPOXEEZVKLX-LJAQVGFWSA-N 484.621 5.405 0 40 JKAB Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NC2CCC(C)CC2)c2ccccc23)c(C)c1 20356010 BRYCMRMZVWDXPB-UHFFFAOYSA-N 463.607 5.026 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](CC(C)C)c2ccccc2)ccc1Cl 20459785 BUTDLNHTMJOMFC-HSZRJFAPSA-N 471.022 5.966 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1 20610058 WPYXOCCFSPPIDO-UHFFFAOYSA-N 458.905 5.903 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1 20611203 SXVICCLOOSSHIX-UHFFFAOYSA-N 481.408 7.065 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(Cl)c(Cl)c2)n2c1nc1ccccc12 20675976 QIAQYGNSCABLBV-SFTDATJTSA-N 474.388 5.649 0 40 JKAB CCOc1cc([C@H]2C(C(=O)Nc3ccccc3Cl)=C(C)Nc3nc4ccccc4n32)ccc1O 21005521 BHOJTZNKSSFECF-DEOSSOPVSA-N 474.948 5.722 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc1 21276675 JVHQXFXJGBYDPN-UHFFFAOYSA-N 476.627 5.571 0 40 JKAB Cc1c(NC(=O)c2nc(-n3cnnc3)ccc2Br)cccc1-c1nc2ccccc2s1 21721225 GAWHPOSXPVPBMJ-UHFFFAOYSA-N 491.374 5.262 0 40 JKAB O=C(NCc1ccccc1)C1CCN([C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1 22011469 BZDOERMTSNCGAO-HHHXNRCGSA-N 451.570 5.120 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 22514017 IMYBHCAVSIPKJH-UHFFFAOYSA-N 475.035 5.594 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(Cl)cc2)cc1 22571308 PKTVYZBSWBVKLD-UHFFFAOYSA-N 462.760 6.671 0 40 JKAB CCNC(=O)N(c1ccc(C)cc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(OC)cc2)c2ccc(C)cc21 22707760 UQLQMWSVLUHVOD-ZBLYBZFDSA-N 471.601 6.028 0 40 JKAB Cc1cc(C(=O)Nc2nc(-c3ccc(OC(F)F)cc3)cs2)c2c(C)nn(-c3ccccc3)c2n1 22749602 LTBFPPZSWNNDOH-UHFFFAOYSA-N 491.523 6.015 0 40 JKAB CC(C)c1cccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)c1 24981409 VGUHBJZXNKLBDZ-UHFFFAOYSA-N 477.413 6.099 0 40 JKAB COc1ccc(-c2nc(CSc3nnc([C@@H]4COc5ccccc5O4)o3)cs2)cc1OC 26436631 KACJLSYUNYKYHV-IBGZPJMESA-N 469.544 5.015 0 40 JKAB Cc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 27570167 USQOBKWYEDHZCD-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB Cc1ccccc1C(=O)N(Cc1ccc(-c2cc(Cl)ccc2Cl)o1)[C@H]1CCS(=O)(=O)C1 27664057 IZRGFLYMMCZBFZ-KRWDZBQOSA-N 478.397 5.391 0 40 JKAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(C)c(Cl)cc3o2)c2ccccn2)cc1OC 27792931 UTUNTLVWDOOKRW-UHFFFAOYSA-N 464.905 5.014 0 40 JKAB Cc1ccc(Cn2cc(NC(=O)c3ccc(Cn4nc(C)c(Br)c4C)cc3)cn2)cc1 28229261 CCQFEPMFLZBBDG-UHFFFAOYSA-N 478.394 5.116 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)N(C)Cc1ccc(OC(F)(F)F)cc1 30313066 IVUJOJIAYDCOSN-UHFFFAOYSA-N 450.482 5.755 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N(C)C2CCCC2)cc1 30758381 GLLMQUGJDZBUMF-UHFFFAOYSA-N 478.614 5.105 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1Cl 32115239 PKYBGKIQCBCNRE-UHFFFAOYSA-N 477.973 6.082 0 40 JKAB COc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)cc1 32593890 GXGDCHQWEKVFPG-UHFFFAOYSA-N 477.586 6.320 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3cccc(Cl)c3C)c2c1 32985748 BFLDZDZSOWHQFO-UHFFFAOYSA-N 474.944 6.058 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3c(C)cccc3C)c2c1 32985760 FWVXNKIKXPQCAB-UHFFFAOYSA-N 454.526 5.713 0 40 JKAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cc1 32988916 MFYHJRIYSODZJD-UHFFFAOYSA-N 476.627 5.478 0 40 JKAB COc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCc1ccc(C)cc1 33571176 FGHRFQPTMPSASE-UHFFFAOYSA-N 450.749 6.795 0 40 JKAB O=C1S/C(=C\c2ccc(OCCc3ccccc3)cc2)C(=O)N1Cc1ccc(F)cc1Cl 33620890 YVNLCDIZNYEDAM-UCQKPKSFSA-N 467.949 6.337 0 40 JKAB CC(=O)CC[C@@H]1[C@H]([C@@H]2C(=O)CC[C@]2(C)[C@@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)C1(C)C 33973265 KGPNGYABEKLGJP-LUTMTBRBSA-N 486.605 5.185 0 40 JKAB endogenous,in-man Cc1cccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c1 35399732 DYRYSEXSRDWUDI-UHFFFAOYSA-N 456.933 5.000 0 40 JKAB CC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNc3ccc(Oc4ccccc4)cc3)cc12 35533895 KZUOLFMLUCNBSI-UHFFFAOYSA-N 499.014 7.069 0 40 JKAB O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 35646738 ZDUGTZMLISLCTK-ZDLGFXPLSA-N 460.298 6.053 0 40 JKAB Cc1ccccc1-n1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nnc1-c1ccncc1 36647683 FJSFQXKVAWSZNH-UHFFFAOYSA-N 494.502 5.999 0 40 JKAB CCc1cccc2c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cn(Cc3ccc(Cl)cc3)c12 39556483 ADKAXKWKFUKFMM-XYGWBWBKSA-N 486.040 6.510 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1 40717347 ZPRLZNUQFMOASZ-UHFFFAOYSA-N 456.011 5.502 0 40 JKAB CCc1ccc(CNC(=O)[C@H]2CCCN(c3nc4c(-c5ccc(C)cc5)csc4c(=O)[nH]3)C2)cc1 49421277 OIIULFAVYYWQPJ-QFIPXVFZSA-N 486.641 5.055 0 40 JKAB CC(C)(C)c1noc(-c2ccccc2C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)n1 58244515 OAWPBILFHBTPRB-UHFFFAOYSA-N 462.531 5.181 0 40 JKAB CCCCOc1ccc([C@@](C)(O)[C@@H](CN2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1 58480186 LYPBMNMXFVRGJH-XZWHSSHBSA-N 476.636 5.818 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)o2)c1C 59176181 GTTQAAMEPZGITN-UHFFFAOYSA-N 476.396 5.376 0 40 JKAB O=C(c1ccc2oc(-c3cc(Cl)cc(Cl)c3Br)nc2c1)N1CCOCC1 59843047 KKZIIHDKLKYWLB-UHFFFAOYSA-N 456.123 5.037 0 40 JKAB Cc1cc(Br)ccc1N(C)C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1 60018660 WDBSQCRPUAINGS-UHFFFAOYSA-N 453.365 5.343 0 40 JKAB CC(=O)Nc1cc(NC(=O)Cn2c(-c3cccc(Cl)c3Cl)nc3ccccc32)ccc1F 62613597 KAOZBJXMZHHYRN-UHFFFAOYSA-N 471.319 5.746 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(O)=C2[C@@H]1c1ccc(OC)cc1 100426630 PJPUBOGORLQORH-WRONEBCDSA-N 486.999 7.309 0 40 JKAB C/C(=C\[C@H]1Nc2ccc(Br)cc2-c2nc(=O)c(-c3ccccc3)nn21)c1ccccc1 102311522 ZPKOOXMZFUUUDI-FDGLKFFFSA-N 471.358 5.762 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)c1 108265162 FJEUFVGZWXKCEP-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1)c1cccc(Cl)c1Cl 216237219 BNYGLGIQUPWXKY-UHFFFAOYSA-N 481.376 5.029 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 222587845 SYZZTAMUSNEBJB-RUZDIDTESA-N 499.051 5.738 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 222700942 XCGFWBKWVZKIOO-OAQYLSRUSA-N 485.452 5.698 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 222840299 MLFXPKVMCJXFMR-RUZDIDTESA-N 497.060 5.217 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc4ccccc34)ccc2C)c(C)c1 222850586 UUFMQJVTJAOSFL-UHFFFAOYSA-N 458.583 5.496 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 223285202 LTADJJALOIHCPE-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 223373371 WXHIBVDKXJTCNJ-SFHVURJKSA-N 481.489 5.869 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 223400221 OQCLLEQCAHXYLU-NDEPHWFRSA-N 491.075 6.172 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2-c2cccnc2)cc1 223791808 DCKZRLKTVJZLHI-JWQCQUIFSA-N 455.587 5.152 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223910852 UKRGDDVMIFYHIG-DQEYMECFSA-N 475.017 6.238 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 223934476 UJTRKLXRGXFYAA-INIZCTEOSA-N 481.851 6.056 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 224243912 OMMIJBJBKJHTGI-XMMPIXPASA-N 473.082 5.997 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224270115 FCCAFMIYWDYINC-HXUWFJFHSA-N 453.435 5.170 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 224352006 WKKMQDQSVUDAFM-DEOSSOPVSA-N 457.014 5.202 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 224353190 JZHJTVIIOOXJKL-QGZVFWFLSA-N 467.462 5.665 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 224440202 UVDHOVDGSRVNIS-HXUWFJFHSA-N 453.435 5.419 0 40 JKAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccc(C)cc1C 224492338 PSBLLPRTTISAEF-KRWDZBQOSA-N 499.445 5.144 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccccc2)N1c1ccc(Oc2ccccc2)cc1 224644778 SRMCIVNYIZTHCJ-WDYNHAJCSA-N 488.616 6.842 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)cc1C 224723320 ISZARZVVRJKTIA-IBGZPJMESA-N 471.439 5.085 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224816709 XFJGJUNVLUNUOU-GDLZYMKVSA-N 468.641 5.545 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224818634 DUWQQMRNBFUCIY-SANMLTNESA-N 479.020 5.192 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cccc(NC(C)=O)c3)o2)c(OC)c1 224937952 DMABNTQNKQENQC-UHFFFAOYSA-N 457.486 5.237 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)ccc1Br 224939831 AYJLYXMRZAHGDZ-BJKOFHAPSA-N 490.426 6.590 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224974013 LICNHNFRJFDKGP-NDEPHWFRSA-N 490.619 5.458 0 40 JKAB Cc1ccc(SCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224980501 XPRPUAKBBBBPOM-JOCHJYFZSA-N 452.664 5.386 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c(Cl)c1 224997178 KYRPWQDCCYYHRU-UHFFFAOYSA-N 450.947 5.855 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NC(C)(C)Cc3ccccc3)cc2)S(C)(=O)=O)c1 225049532 RXGPFKGTVGJRCZ-UHFFFAOYSA-N 464.631 5.021 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 225152173 QYIVHXYVVOSNKU-GOSISDBHSA-N 477.045 5.579 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)s2)cc1 225192846 UEANZMXQXFJAOD-UHFFFAOYSA-N 492.626 5.492 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225223269 HMEFVWMQZNSZJZ-QFIPXVFZSA-N 459.030 5.350 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 225335590 YSJYOMXLCAANJY-QFIPXVFZSA-N 497.488 5.569 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCC 225564576 VKVWEAHKKPZNGV-JOCHJYFZSA-N 459.428 5.105 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 225596614 GXULECYXJQPSDK-VWLOTQADSA-N 481.061 5.268 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 225610843 PCXREGNNLYFZSD-HNNXBMFYSA-N 455.813 5.521 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(-c2ccccc2)c1)Nc1ccccc1F 225621728 HDLJJAYVRSAULC-IZZNHLLZSA-N 485.588 5.013 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2C)cc1 225780418 YFRPSAYJOOGWOA-UHFFFAOYSA-N 462.493 5.053 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccc(Cl)c(Cl)c4)ccc32)cc1 225846993 UHCVFSAMIPJATI-UHFFFAOYSA-N 461.370 5.306 0 40 JKAB Cc1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975253 OOGJGVZZZHUIGM-UHFFFAOYSA-N 458.075 5.617 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(OC)c3)C(=O)[C@H]12 245380326 WKMUWXCRFRIOCB-OREYSHIXSA-N 477.560 5.411 0 40 JKAB CC(C)c1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)c1 257215592 CQUJTROZLPCIME-VJTSUQJLSA-N 465.041 6.240 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OCC)n(C[C@H](O)CC)n1 257258988 KWJJXVGWBOMSNS-HXUWFJFHSA-N 466.578 5.193 0 40 JKAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1 257312605 UOTHHFSETAVCJA-QHCPKHFHSA-N 470.544 5.284 0 40 JKAB O=C(O)COc1ccc(Cl)cc1-c1cc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1 257322436 WFZBURNZKNQPGK-UHFFFAOYSA-N 457.288 6.116 0 40 JKAB O=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1Oc1ccc(Cl)cc1 257329814 XLQBGUQDZQEOBF-UHFFFAOYSA-N 466.740 5.014 0 40 JKAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccc(Cl)cc2)c1 260826543 CJOYLDYMRQOSTB-HXUWFJFHSA-N 497.060 5.600 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3cc(C)c(C)cc3C)Oc3cc(C)ccc32)cc1 260932893 NHDWCKMQSJUGCT-AJTFRIOCSA-N 492.641 5.062 0 40 JKAB COc1c(Br)cc(Br)cc1CNc1ccc(Oc2ccccc2)cc1 392737724 SSMVDZZKSRHWKG-UHFFFAOYSA-N 463.169 6.625 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)Nc1cccc(Cl)c1 408551367 HMCPAIBPDSIHKC-UHFFFAOYSA-N 484.883 5.177 0 40 JKAB CC(=O)N(Cc1ccc(OCc2ccccc2Cl)cc1)c1ccc(N2CCOCC2)c(C(=O)O)c1 408563940 BQIHTJKXTJEVLZ-UHFFFAOYSA-N 494.975 5.007 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1cccc2ccccc12 408588543 GQCIRKDLVCRXJG-UHFFFAOYSA-N 466.946 5.312 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Cl)cc1C(F)(F)F 408623445 TXWHGFUQULJPCL-UHFFFAOYSA-N 492.922 5.460 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 408685075 OMSJCKLZDXDRRU-QZTJIDSGSA-N 463.748 5.155 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1cccc(Cl)c1 408694108 BOCQRSSTNOMAAM-UHFFFAOYSA-N 493.412 5.971 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408696973 CXJRKNUHFJENGU-UHFFFAOYSA-N 493.781 7.300 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 408720803 ZRPHRZLLPZUCTQ-VMGOQZOXSA-N 481.979 6.056 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(C)cc3)N2[C@@H]1c1cc(OC)c(OC)c(OC)c1 408989457 KTVFWZNJBIIECA-HSZRJFAPSA-N 480.586 5.316 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1C 409104280 HEOFLRIMESOCKZ-UHFFFAOYSA-N 477.033 6.168 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O[C@H](C)CC 409108339 WGFUEDQAJYJONQ-HVOBPNNYSA-N 493.785 5.776 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3CC)nnc2-c2ccncc2)cc1 409108712 VNLLPDBBWINIOR-UHFFFAOYSA-N 457.603 5.493 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3ccccc3F)c(OC)c2)cc1 409112798 CAUDPDXOZPFVPE-UHFFFAOYSA-N 460.343 6.187 0 40 JKAB Clc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccccc1 409115094 JYGYYQHJIVOSKD-UHFFFAOYSA-N 450.365 7.977 0 40 JKAB CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)c2ccccc21 409116023 LBJQTJZZFGBIGV-UNOMPAQXSA-N 498.804 6.597 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3sccc3C)C2=O)ccc1Cl 409157901 QNMFFUQHBCJGIL-WOJGMQOQSA-N 493.006 5.342 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 409179009 ORVMVYVLOHYIEQ-AREMUKBSSA-N 495.918 5.922 0 40 JKAB C[C@]12C(=O)N(c3ccccc3OC(=O)c3cccs3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 409196906 RYQZASDRUSDKCL-OJBAKGQISA-N 491.568 5.754 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccccc1F 409201037 NDVYRGYXURRPFP-JAIQZWGSSA-N 465.864 5.360 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C2=O)c1 409223910 GPHLILDHJLUEHX-WYMPLXKRSA-N 490.390 6.398 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc2C)cc1 409263681 NRCUCOGCDQOLOW-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccc(C)cc2C)cc1 409323176 OLRUCBRWLLBDGM-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2CC)cc1 409347274 NSCUUFUFAQENNF-GOSISDBHSA-N 496.633 5.296 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)c1 409379025 UIBSUMXCHHZHFK-GOSISDBHSA-N 472.994 5.014 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1cc3ccccc3nc1O)c1cn(CCC(C)C)c3cccc(c13)N2 524731638 FRLUKURIESKTIV-RUZDIDTESA-N 480.568 5.141 0 40 JKAB biogenic CCCCc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(OC)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585265189 YAJSINCQIMHWDJ-OPBMBUAESA-N 454.563 5.435 0 40 JKAB Cc1c(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4ccc(Cl)cc4)C[C@H]3C(C)C)c2)cnn1C 585292492 JSBILIODOXUFPI-DDZLNHKNSA-N 482.024 5.917 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1 643589389 WZKGZZMMBOOQFD-UHFFFAOYSA-N 466.641 5.812 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(NC(=O)c2ccccc2Br)s1 679266 PLPDIYOZOGBJPI-UHFFFAOYSA-N 497.827 5.246 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)CC1 738580 YLVDPSKSQUFNSP-UHFFFAOYSA-N 489.619 5.728 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C(C)=O)cc3)nnc2C2CCCCC2)cc1 876404 LUTUIXIMANBUEC-GOSISDBHSA-N 478.618 5.646 0 40 JKAB C[C@@H](O)c1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 999397 YOAVPYJRALZHHX-WDBKCZKBSA-N 470.904 5.564 0 40 JKAB Cc1cccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(C)cc3[nH]c2=O)c1 1224690 IOKIFYSISVISFU-UHFFFAOYSA-N 471.582 5.273 0 40 JKAB Cc1cccc2cc([C@H]3CC(c4ccc(Br)cc4)=NN3S(C)(=O)=O)c(Cl)nc12 1303056 ARTWQJLKXSTNCS-GOSISDBHSA-N 478.799 5.070 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@H](C)CC5)cc1 1339707 UQRDGQXLJSEQOV-CYBMUJFWSA-N 491.642 5.275 0 40 JKAB CCOC(=O)Cn1c(S(=O)(=O)Cc2ccccc2Cl)nc(-c2ccccc2)c1-c1ccccc1 1388802 AOSDZLRTDOMJRD-UHFFFAOYSA-N 495.000 5.408 0 40 JKAB CCN(CC)c1ccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2Br)c(C)c1 2069500 XUTHTVCRMXJINJ-AWEZNQCLSA-N 484.232 5.772 0 40 JKAB COc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(OC)cc1Cl 2086054 KJNAXCOXGJPQCQ-UHFFFAOYSA-N 453.325 6.478 0 40 JKAB CCCSc1nnc2c(n1)O[C@@H](c1cc(Cl)ccc1OC)N(C(C)=O)c1ccccc1-2 2087247 GKAKRTNRQHRQSH-NRFANRHFSA-N 456.955 5.147 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(OCc5c(C)c(C)c(C)c(C)c5C)ccc34)c(=O)oc12 2125325 QOUAGZWTZUIRRP-UHFFFAOYSA-N 496.559 6.696 0 40 JKAB biogenic CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](CC)NC(=O)OCc3ccccc3)c12 2147665 WBWNVKOHAYROQF-HXUWFJFHSA-N 451.519 5.054 0 40 JKAB biogenic COc1ccc(CN(CC[C@@H](c2ccc3c(c2)OCO3)c2ccccc2OC)C(C)=O)cc1OC 2221381 AHTQDECRPMPTOZ-QFIPXVFZSA-N 477.557 5.012 0 40 JKAB biogenic Cc1ccc(-n2c(SCc3ccccc3Cl)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 2225047 IKUSNHUNKNYGAY-UHFFFAOYSA-N 483.058 6.553 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2ncnc3c2sc2nc(C)c4c(c23)CC(C)(C)OC4)cc1 2246213 ONETTWXLFYPUEO-UHFFFAOYSA-N 492.626 5.333 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCc3ccccc3Cl)ccc2c1=O 2247926 ZVSHZCODXQBNIW-UHFFFAOYSA-N 460.835 6.720 0 40 JKAB biogenic CN(C)[C@@H](CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)c1cn(C)c2ccccc12 2317154 GLOVBXQEFABPIY-ZDUSSCGKSA-N 485.198 5.691 0 40 JKAB CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccccc3Br)cc12 2319489 OZFDZUJNXUEEEO-UHFFFAOYSA-N 482.124 5.662 0 40 JKAB biogenic Cc1ccc([C@@H](NC(=O)CCCCCCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 2320499 CLSQTZCQEBXZOQ-MHZLTWQESA-N 454.570 5.447 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 2331192 RQZIMSYANCYNHR-HSZRJFAPSA-N 484.533 5.478 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2ccc(Cl)c3ccccc23)cc1 2346025 YATOWCHGICAKHJ-UHFFFAOYSA-N 484.983 6.738 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 2448866 AHCWRQLQXYOHEJ-UHFFFAOYSA-N 480.391 5.131 0 40 JKAB CCC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)c3c[nH]c4ccccc34)c2C1 2629303 DELVRCOQZTZYIK-GOSISDBHSA-N 454.570 6.297 0 40 JKAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c2C1 2637742 OSGHYFUPTAFNLY-IBGZPJMESA-N 496.611 5.638 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)Nc1cccc(Cl)c1 2716006 ITQNRHOHANMDHI-UHFFFAOYSA-N 459.958 6.224 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3c(Cl)cccc3Cl)c2C(=O)OC)C1 2729692 PNOQLXCKXYEFBI-GCZGRYASSA-N 480.457 7.035 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc3n2)cc1C 2738457 ARRPZCHNQHXMNG-UHFFFAOYSA-N 454.879 7.443 0 40 JKAB COc1cc(/C=N/NC(=O)CNc2cccc3ccccc23)ccc1OC(=O)c1ccccc1Cl 3090229 NCRFPFLQNHTPOE-OKCVXOCRSA-N 487.943 5.283 0 40 JKAB O=C(c1ccc(Oc2ccccc2)cc1)N(CCc1ccccc1)c1nc2ccccc2s1 3306225 RKWFTIIEXKUNPF-UHFFFAOYSA-N 450.563 6.978 0 40 JKAB C[C@H](NC(=O)CSc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2s1)c1ccccc1 3667273 RXVWLKNKCJDAPQ-XOVFHRFOSA-N 473.623 5.918 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1 4171899 SVGTYTLYXIVZCK-NRFANRHFSA-N 467.934 5.030 0 40 JKAB aggregator CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)cc1 5944696 ZLLBYLGRCOJYRQ-UHFFFAOYSA-N 474.576 6.366 0 40 JKAB COc1cc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2ccccc2C)cc(OC)c1OC 8442417 YOEPRQASEBWJAQ-UHFFFAOYSA-N 472.541 5.018 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3cc(C)ccc3C)CC2=O)cc1 8752370 KLBUPRVUDUCXSC-HSZRJFAPSA-N 483.612 6.041 0 40 JKAB COc1ccccc1-n1c2c(cc(C(=O)Nc3ccccc3Br)c1=O)C(=O)CC(C)(C)C2 8757263 MHYMCWGIRDUWHV-UHFFFAOYSA-N 495.373 5.016 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1F)c1ccc(F)cc1 8810844 OXVYJDXTTWEJRZ-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)NCc1ccc(-c2nc3ccccc3o2)cc1 8831960 KWUJJPRGHVGDBH-JLHYYAGUSA-N 463.331 5.596 0 40 JKAB COc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)ccc1OCC(C)C 8845309 WCUFKZZBVSWYRE-LJAQVGFWSA-N 497.595 5.614 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@@H]2c2ccc(SC)cc2)cc1 9124389 HKNZEYKNSAVGMP-SANMLTNESA-N 471.582 5.301 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC 9158088 BNMOGMYOGRCHCU-VWLOTQADSA-N 470.525 5.434 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Br)cc2)c1 9161342 ZGZVOMUXIFMHEP-HXUWFJFHSA-N 481.733 5.662 0 40 JKAB CCOc1cc(-c2noc(CCCC(=O)Nc3ccc(C)c(C)c3)n2)cc(Br)c1OC 9206603 ZPCZXKANVHFAKU-UHFFFAOYSA-N 488.382 5.485 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@@H]3c2ccc(C)cc2)cc1 9291791 VLHXGECSCTYMDI-CLJLJLNGSA-N 482.609 6.185 0 40 JKAB COc1cc(/C=C2\NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccccc1 9295895 RIYSKMWZQBQOCR-MOSHPQCFSA-N 495.398 5.299 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Br)cc2)cc1C 9296255 IQCPLHPBYFSDIT-UHFFFAOYSA-N 464.432 6.530 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2cccc(C)c2)cc1 9309109 WYVDEBXMLWEFCV-UHFFFAOYSA-N 450.405 6.606 0 40 JKAB COc1cc2oc(=O)c(CC(=O)Nc3ccc(N4CCC(C)CC4)cc3)c(C)c2cc1Cl 9411068 CAMJVAPGERYDDM-UHFFFAOYSA-N 454.954 5.181 0 40 JKAB COc1ccc(-c2nc(NC(=O)CSc3nc(C)cc(-c4ccccc4)n3)sc2C)cc1 9425516 WNLLLLKLHMXAGH-UHFFFAOYSA-N 462.600 5.623 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1c(F)cc(F)cc1Br 9459707 VOEPSLYCOZPNFU-UHFFFAOYSA-N 470.364 5.342 0 40 JKAB Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCc3ccc(Cl)cc3)n2n1 9472090 ZGBSDKCMVZVXOY-UHFFFAOYSA-N 485.016 6.124 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccc(Br)s1 9586676 QTFVPSVMBFIKNG-UHFFFAOYSA-N 456.696 5.201 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1ccccn1)Nc1ccc(Br)cc1-2 9601923 PKLNFPHBKCLHNK-IBGZPJMESA-N 472.412 5.872 0 40 JKAB Cc1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1Cl 10332243 SZJMKNMQZYPTRH-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)cs1 11036717 ZMWZUBAZQLBFKA-AVRDEDQJSA-N 482.993 5.227 0 40 JKAB Cc1cc(C)c(C)c(-c2nnc(NC(=O)c3ccccc3I)s2)c1C 11617232 BBBHRUQTPAQBOW-UHFFFAOYSA-N 463.344 5.296 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3nc4ccccc4[nH]3)c(C)c(C)n2C[C@@H]2CCCO2)cc1OC 11692102 PWNVTLIZISNFMU-IBGZPJMESA-N 474.561 5.097 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/c2nc(-c3ccc(Cl)cc3)cs2)cc1 12311526 SQANGJLKYKZYRS-LFIBNONCSA-N 469.997 7.495 0 40 JKAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c(OC)c1 12401714 MMZCJIUBMRKRDI-UAVYOTEFSA-N 463.618 5.735 0 40 JKAB biogenic CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(NC(=O)[C@@H](CC)Oc2ccc(C)cc2)cc1 12418457 WZZVREXIHLTTLN-WMPKNSHKSA-N 460.574 5.896 0 40 JKAB Cc1oc2cc(OCC(=O)N[C@@H]3CCCC[C@@H]3C)ccc2c(=O)c1Oc1ccc(-c2ccccc2)cc1 12529224 WGNKYKJHUFSDGZ-CCLHPLFOSA-N 497.591 6.634 0 40 JKAB COc1ccccc1-n1c(S[C@H](C)C(=O)N2CCc3ccccc3C2)nnc1-c1cccs1 12558543 CCWFJDZFUOFJAW-QGZVFWFLSA-N 476.627 5.070 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12784613 YIRHODOPPMBTRM-UHFFFAOYSA-N 487.412 5.419 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)NCc3ccc(NC(=O)C(C)C)cc3)cccc2c1=O 12913312 QKUXBPDKKYOAIJ-UHFFFAOYSA-N 454.526 5.293 0 40 JKAB COc1ccccc1N(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13024984 JTIDVNIWLVISNU-QHCPKHFHSA-N 452.938 5.389 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3sccc3n2Cc2ccccc2)CC1 13083054 NCEKLRLYHHRZGK-UHFFFAOYSA-N 450.007 5.675 0 40 JKAB COc1cccc(C(=O)CSc2nnc3n(Cc4c(F)cccc4Cl)c4ccccc4n23)c1 13084186 KFBYEJFAWHSYHQ-UHFFFAOYSA-N 480.952 5.508 0 40 JKAB CCc1ccc(CN(C)Cn2nc(-c3ccc(Cl)cc3)n(C[C@@H]3CCCO3)c2=S)cc1 13097940 SKMPWRWYWPVGLA-QFIPXVFZSA-N 457.043 5.565 0 40 JKAB CCOC(=O)[C@]1(c2sc(N3CCCCC3)nc2-c2ccccc2)Sc2ccccc2NC1=O 13138300 JAQPUPWOBZUPFJ-RUZDIDTESA-N 479.627 5.303 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Oc3ccccc3)cc2)cc1 13141813 SFRHIHGKWYFPNR-UHFFFAOYSA-N 493.588 6.217 0 40 JKAB Cc1cccc(N[P@@]2(=O)C3=C(N4CCCCC4)CC(C)(C)CC3=NN2c2ccccc2)c1C 13302900 COXLPSIWIZJNFN-XIFFEERXSA-N 462.578 7.302 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 13497324 YNLWJJRXGMEHJX-QHCPKHFHSA-N 468.644 5.651 0 40 JKAB COc1cccc(CN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2C)c1 13497434 OJAGXQQBKNGLMM-AREMUKBSSA-N 476.642 5.898 0 40 JKAB COc1ccc(C2=C/C(=C3/N=C(c4cccc(Cl)c4)OC3=O)c3ccccc3O2)cc1OC 13591297 AEZKCANJDPKFPB-CLCOLTQESA-N 459.885 5.505 0 40 JKAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(C)c12 13629714 JXAJJVBJWQHGGX-UHFFFAOYSA-N 479.960 5.171 0 40 JKAB Cc1cc(C)nc(-n2nc(-c3ccc(Cl)cc3)c3c2N=C(O)C[C@H]3c2ccc(C(=O)O)cc2)n1 13727447 GGLYZNXRLZIYPM-IBGZPJMESA-N 473.920 5.421 0 40 JKAB COc1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)c1 13936297 GNULTWKGNSUNNQ-UHFFFAOYSA-N 455.605 5.230 0 40 JKAB COc1ccccc1C(=O)NC(=S)NCc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 14269166 NFDOZAYPDWOUHN-UHFFFAOYSA-N 459.571 5.431 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Br)cc4)cc3O)nc2c1 14275043 IYWIFMYJMCTPGA-UHFFFAOYSA-N 496.386 5.707 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(CC)ccc4o3)c2)cc1 14275177 RUBJMXQLXLCSAS-UHFFFAOYSA-N 475.570 5.678 0 40 JKAB O=C(Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1)c1ccccc1 14277612 KGHKQOSIRFPRAI-UHFFFAOYSA-N 488.204 6.741 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](Sc1nc2ccccc2c2nc(C)nn12)c1ccccc1 14728549 HHJBDNCXDLMDGX-QHCPKHFHSA-N 469.570 5.457 0 40 JKAB COc1ccc(-c2cc(=O)oc3cc(OC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)ccc23)cc1 16031239 YIVVTVXVNIIFMU-OAQYLSRUSA-N 499.585 5.020 0 40 JKAB biogenic COc1ccc(Br)cc1[C@@H]1N(c2ccccc2)N=C(C(C)=O)N1c1ccc(F)cc1 16138873 JONKUYISBMOTBV-QHCPKHFHSA-N 468.326 5.525 0 40 JKAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(OC(F)(F)F)cc3)C[C@H]12 16740823 SUURMYYZEKZULM-VPCBKNBOSA-N 462.552 6.551 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1c(Cl)cccc1Cl 16789470 XBJLTIQBAPQCEI-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB Cc1oc(-c2ccc(Cl)cc2)nc1COC(=O)c1nnn(-c2ccccc2Br)c1C 16844381 TWFLHYMWQUIBSB-UHFFFAOYSA-N 487.741 5.312 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1ccccc1OC(F)F 16868532 RXSIOQASRICVHG-ZDUSSCGKSA-N 494.951 5.566 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3cc(C)cc(C)c3)CC2=O)cc1 16903476 XPQGIVPTZCVPMS-ILBGXUMGSA-N 483.612 5.176 0 40 JKAB FC(F)(F)c1cc(-c2cccs2)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 19894415 SKUAPYIRAHDXAN-UHFFFAOYSA-N 480.559 6.136 0 40 JKAB Fc1ccc(CNc2nc3c(-c4cccc(C(F)(F)F)c4)nnn3c3ccc(Cl)cc23)cc1 20859543 FDVVBYMQMGUXBC-UHFFFAOYSA-N 471.845 6.368 0 40 JKAB CCOc1cc([C@H]2C(C(=O)Nc3ccc(CC)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 20970236 XYPODZRLOWZWMH-SANMLTNESA-N 468.557 5.631 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c1 21577636 XFGUQFRORWQTMN-OAQYLSRUSA-N 497.595 5.825 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 22277257 LYODGUQSDVXPPZ-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1 22564894 RNPIQBOREUONCB-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)/C=C/c2ccc(Cl)cc2)cc1 22746888 YEJUTTDSGCFIEN-LHHJGKSTSA-N 488.798 7.070 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1C(=O)N1CCCCCC1 26120583 IQOURTREPNTONG-UHFFFAOYSA-N 473.447 5.532 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccc(I)cc1 26124323 PVHKVHCQWLWKHJ-UHFFFAOYSA-N 488.716 5.239 0 40 JKAB COc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCOCC2)c(OC)c1 26770877 KAISROIQIINBIZ-DEOSSOPVSA-N 466.603 5.056 0 40 JKAB CCCCCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)cc1OC 28290215 CKAWILQUBNAVHR-DEOSSOPVSA-N 468.619 5.191 0 40 JKAB COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1 30863447 KWFNPTZFWGZWDJ-GOSISDBHSA-N 476.554 5.055 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccccc1OCc1nc(-c2ccccc2)no1 32578525 RYTCKTPXJWZMGQ-UHFFFAOYSA-N 450.292 5.330 0 40 JKAB CCCc1c(C(=O)Nc2ccc(C(=O)OCC)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026845 JIGBWVIRJBKOFN-UHFFFAOYSA-N 495.539 5.457 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc3ccccc3c2)C1=O 33734042 LMJCAUOWABLFOZ-ONUIUJJFSA-N 453.563 7.018 0 40 JKAB COc1ccc([C@@H]2[C@H]3C(=O)c4ccccc4[C@]3(O)[C@@](O)(c3ccccc3)[C@H]2c2ccccc2)cc1 34888800 MHKQZXSVQZIDFQ-VMRPCGFUSA-N 462.545 5.164 0 40 JKAB CCc1nnc(N2C(=N)S/C(=C\c3ccccc3OCc3ccc(Cl)cc3Cl)C2=O)s1 35241956 DCAKGKDNLQGWDA-ALRRYEELSA-N 491.425 6.042 0 40 JKAB CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Cl)c1OCc1ccccc1F 35331058 RHCZSBKHLMNUBN-UHFFFAOYSA-N 499.051 5.950 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2Cl)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 35645396 OTBVWCYREKWDKZ-SRZZPIQSSA-N 489.811 7.117 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2F)n2nc(SCc3ccc(C)cc3C)nc2N1 40484368 LQCSJFSHWNDWTE-RUZDIDTESA-N 499.615 6.254 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 44903615 HQNNSWMRKSVWKN-OAQYLSRUSA-N 495.453 6.304 0 40 JKAB COc1ccc(-c2nc(CN(c3ccc(OC)cc3)S(=O)(=O)c3ccc(C)cc3)c(C)o2)cc1 48989905 CBOXQAQZODTUQN-UHFFFAOYSA-N 478.570 5.371 0 40 JKAB C[C@@H](NC(=O)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1)c1ccc(F)cc1 49421082 COUQAHHTOMVCCI-OAHLLOKOSA-N 494.567 5.024 0 40 JKAB COc1ccc([C@H](NCC(=O)N[C@@H](C)c2ccc(Br)cc2)c2ccccc2)cc1 58157201 CPORBTSCXVGILK-BXKMTCNYSA-N 453.380 5.014 0 40 JKAB O=c1c2oc3ccccc3c2nc(SCc2ccc(F)cc2)n1Cc1ccc2c(c1)OCO2 67259812 BRJJBJVUCUEWHZ-UHFFFAOYSA-N 460.486 5.351 0 40 JKAB c1ccc(-c2cc(-c3nn4c(C56CC7CC(CC(C7)C5)C6)nnc4s3)c3ccccc3n2)cc1 80346354 GDRYGTSAQVRMLP-UHFFFAOYSA-N 463.610 6.536 0 40 JKAB COc1ccc(C2(CNC(=O)C[C@H](Cn3cccc3)c3ccc(Cl)cc3)CCOCC2)cc1 96232521 GEASYFCNWAWWGL-JOCHJYFZSA-N 467.009 5.189 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc2c(c1)OCO2 96335928 ZAWLVJBJHKZATC-OFNKIYASSA-N 496.302 5.360 0 40 JKAB CC(=O)c1ccc(NC(=O)CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1 96506560 LBOGAYHSZNKEHY-HZHRSRAPSA-N 473.529 5.144 0 40 JKAB CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 96791726 GXPWKMBLSASAPE-VJGNERBWSA-N 486.568 5.234 0 40 JKAB O=C(c1cccs1)[C@@H](C(=O)C(F)(F)F)[C@H](Nc1ccc2ccccc2c1)c1ccc(F)cc1 100538426 DSGZHIFRJJOMHW-FCHUYYIVSA-N 471.475 6.824 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1ccc2ccccc2c1 102724717 CYFFLCICLQOQOT-CCDWMCETSA-N 454.913 5.544 0 40 JKAB COc1cc(/C=C2\N=C(C34C[C@@H]5C[C@H](CC(Cl)(C5)C3)C4)OC2=O)cc(OC)c1OC(F)F 105225676 ZMCDPTPIPPSYCW-UNEDJRMESA-N 467.896 5.179 0 40 JKAB CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H](c4cccc(=O)o4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12 118927284 JIXFLADOJASNHC-WPYFZXGZSA-N 470.606 5.239 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)Cc2cccc(Cl)c2)cc1 197706487 DSMKEVDPHKTRJF-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)N(C)Cc4ccccc4)sc3n2)cc1 215679814 QEJOXLOJJUIAJR-UHFFFAOYSA-N 471.504 5.845 0 40 JKAB C[C@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3Br)o2)S1 222633011 LPGZSQZZXOFPPQ-OUWQEXSBSA-N 458.356 5.833 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223065843 UOSHVROWPNMJDT-ROUUACIJSA-N 465.421 5.321 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223258434 WOAKAIKIVCMLCP-SANMLTNESA-N 493.047 5.420 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 223305267 NZJWTCFCIXAVBP-WXVAWEFUSA-N 477.048 5.827 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(F)cccc1Cl 223369794 PGMLOCKZJHKIIE-IDISGSTGSA-N 495.038 5.885 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 223389526 FXDPZLMYZJGRQX-HSZRJFAPSA-N 459.030 5.530 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 223408398 DYLXCIQAKOZNSV-IBGZPJMESA-N 479.448 5.794 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223599731 GDXYMBJCHIPABC-VWLOTQADSA-N 485.628 5.304 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223708825 XHWLMJHGFAQXPW-MUUNZHRXSA-N 470.657 5.973 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223832515 LDYHGLCWPYWFSD-DQEYMECFSA-N 476.001 6.571 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223865441 WQHZDTHXMPHKJB-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223931559 HVFVOPBTHDMFKQ-AWEZNQCLSA-N 486.237 5.242 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 223984316 RLBMPVFBBRQEFT-LOSJGSFVSA-N 471.561 5.147 0 40 JKAB C[C@H]1C[C@H](C)CN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)cn2)C1 223988877 SPTFFGRXSFAFAS-OALUTQOASA-N 457.087 6.016 0 40 JKAB COC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2OC)ccc1Cl 224183281 POBYYJUSDOQZJO-UHFFFAOYSA-N 482.341 5.382 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1CSc1ccccc1 224325464 AOGACGUPGJBHRS-UHFFFAOYSA-N 452.790 7.200 0 40 JKAB COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1CSc1ccc(Cl)cc1 224351985 OISNLOGURDOUNB-UHFFFAOYSA-N 466.046 6.736 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 224392306 DMOVFOMYKXGUTI-SANMLTNESA-N 492.660 5.863 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 224441274 GKEIZXADXDYDMY-GOTSBHOMSA-N 493.405 5.951 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 224441464 JEQKTDMJAYLYSV-GOTSBHOMSA-N 493.405 5.951 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccccc1C(C)(C)C 224512034 JQMWYFUZPYXMII-UHFFFAOYSA-N 495.619 8.006 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 224578833 LHTWYYDQIOMZDC-AREMUKBSSA-N 450.667 5.805 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 224736876 PMPADTMHSOZZNF-UHFFFAOYSA-N 485.477 5.904 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 224737884 HQMPGXZEDNJMDQ-SANMLTNESA-N 460.643 5.085 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224741579 JEKMOVUMCYDERP-JOCHJYFZSA-N 499.479 5.945 0 40 JKAB C[C@@H](CNC(=O)c1ccc(CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1)c1ccccc1 224866898 AKINDKBBVSBYFK-SFHVURJKSA-N 490.547 5.205 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224876518 YHUDZWYVEOOUGN-DNQXCXABSA-N 460.990 5.717 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224977776 JZLKCJMYUMRGSC-KRWDZBQOSA-N 477.432 5.411 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)c(C)c1 224986608 RIAIZFBRDJVMHQ-UHFFFAOYSA-N 472.994 5.554 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(-c3ccccc3)c2)N1CCCNc1ccccc1 225059263 IAXMMCHTJIQJNC-UIOOFZCWSA-N 453.615 5.347 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225128360 AZPSTQPUWFIAQC-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)cc1 225343544 CRFGHUBXWYMWJF-AMCKHAKVSA-N 460.599 5.554 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 225456680 OZEXRTCXIKOQMU-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)c1 225614497 QCHNDTAUDPEFAK-SFHVURJKSA-N 481.489 5.785 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 225717458 NOGXVWQVSJHDLE-FDDCHVKYSA-N 463.449 5.875 0 40 JKAB CC(C)C[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccccc1 225746569 CQHXWTAKONJKJC-JOCHJYFZSA-N 466.628 5.177 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225965569 CMAGSWNWBTZIQI-NRFANRHFSA-N 466.699 5.013 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)NC(c3ccccc3)c3ccccc3)cc2)cc1 225985379 CHJCDLJAWKDXJY-UHFFFAOYSA-N 484.621 5.268 0 40 JKAB Cc1cc(C)nc(NCCCC(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)n1 257224562 FCHPRNCCHYNINA-OAQYLSRUSA-N 486.542 5.448 0 40 JKAB O=C1O[C@@]2(CCCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)CN1Cc1ccccc1 257340081 ZEJVVRCOYQKVRC-GDLZYMKVSA-N 454.570 5.222 0 40 JKAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 408560620 LUTLTWGPAFZOAZ-UHFFFAOYSA-N 499.665 6.205 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NC1CCCCCCC1 408584095 LNOJJYUVRNMXIC-UHFFFAOYSA-N 485.433 5.402 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1ccc(Cl)c(Cl)c1 408625687 WUEMZLPZGSARAZ-UHFFFAOYSA-N 479.385 5.186 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccccc3)ccc21 408629524 CQYRDCUVIQHTGQ-UHFFFAOYSA-N 497.620 5.957 0 40 JKAB Cc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408644341 SQICTONELIOGEO-KRWDZBQOSA-N 465.347 5.541 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccccc1)Nc1ccc(Oc2ccc3ccccc3c2)cc1 408670329 ZKLLXDCETLRGLK-UHFFFAOYSA-N 482.536 5.923 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(C)c(Cl)c3)n2)cc1 408693565 ACOOTDDPGNJQBH-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCCOc2ccc(Cl)cc2)cc1OC 408702426 FYGXINNIVPQWHZ-UHFFFAOYSA-N 496.991 5.127 0 40 JKAB COc1c(Br)cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)cc1Br 408990139 MUFBNFORPOSGLF-UHFFFAOYSA-N 498.240 6.257 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)cc2Br)c1 409020667 RVSIXFROERASDM-LPYMAVHISA-N 495.348 5.569 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1ccc(Cl)cc1 409025139 MGPBBXBTFZSEIR-UHFFFAOYSA-N 495.453 5.097 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409057335 KPFFHZCJIHBQPZ-HSZRJFAPSA-N 479.650 5.081 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2C)cc1 409103072 DCBRSBRPSBAAJI-UHFFFAOYSA-N 493.032 5.949 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(Br)c1OCc1ccc(Cl)cc1Cl 409114458 HQYDECNQXRFEHI-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(C)C)S(=O)(=O)c1ccccc1 409126831 BRCXMPJSCYTACG-UHFFFAOYSA-N 472.994 5.306 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(C)cc1C 409156750 LYMROVBBUMQVCY-UHFFFAOYSA-N 452.624 5.656 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2cccc3ccccc23)cc1 409169287 WSNLIIQJEXTUHG-WJOKGBTCSA-N 454.573 7.514 0 40 JKAB Cc1ccc(OCc2nn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=S)o2)cc1 409175613 SWMHOJACPHZVAN-UHFFFAOYSA-N 457.861 5.404 0 40 JKAB Cc1ccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)n2C)cc1Cl 409205437 ILWZIAFYHYOJJH-GCUVURNUSA-N 495.047 7.791 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Br)cc2)C1=O 409239129 CAUVYUPENLXKGD-CPNJWEJPSA-N 462.365 5.101 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409393359 VUVVMSOFDDCVGJ-LLVKDONJSA-N 482.216 5.340 0 40 JKAB O=C([C@H]1C[C@@H]1c1ccc(Cl)cc1)N1CCC2(CC1)Cc1ccccc1CN(CC1CC1)C2=O 585105887 WMUYNPNMYDLVBT-RPBOFIJWSA-N 463.021 5.047 0 40 JKAB CC[C@H](C)c1cccc2c1OC(C)(C)[C@H]1C[C@@H](C(=O)O)[C@H](COc3ccc(C(C)C)cc3)O[C@H]21 585265789 QBSDQBLVCUAKKT-NJPNVIAISA-N 466.618 6.721 0 40 JKAB Cc1ccc(-n2cccc2CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)nc1 643562097 CDJKLTBBEGHJKT-UHFFFAOYSA-N 486.660 5.027 0 40 JKAB COc1cccc(CN2CCOCCOc3ccc(C(C)C)cc3Cc3cccc(c3)C2)c1OC 643565777 JGBIYBPXFJRQIG-UHFFFAOYSA-N 475.629 5.829 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 875444 HGMNQTPNEYFZFO-FQEVSTJZSA-N 456.615 5.178 0 40 JKAB COc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)n2-c2ccccc2)cc1 887797 ICTNFUXMNBBOCJ-UHFFFAOYSA-N 458.587 5.480 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3C)nc3ccccc3c2=O)cc1 1225046 ZRPSXZBOBVRIES-GOSISDBHSA-N 459.571 5.212 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccc(Br)cc4)c(C)oc3c2)cc1OC 1447895 TVVPNSKUAVCKLV-UHFFFAOYSA-N 495.325 5.767 0 40 JKAB biogenic CC1(C)Nc2ccccc2-c2c1ss/c2=N\c1cc(Cl)ccc1Oc1ccccc1 1902154 ALTCDPFRUJUOCS-RWEWTDSWSA-N 451.016 7.815 0 40 JKAB CCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)c3ccccc3n2)cc1 2106075 FXADOORNDXIFSI-UHFFFAOYSA-N 483.637 6.536 0 40 JKAB COc1ccccc1-c1nc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc2c1[nH]c1ccccc12 2113150 XVFRTPPRENJJRV-UHFFFAOYSA-N 490.607 5.786 0 40 JKAB biogenic O=C1c2ccccc2N[C@@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)N1c1ccc(F)cc1 2177220 PWVMRYNLGNHWJE-AREMUKBSSA-N 493.365 7.483 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccc(C)cc1 2246302 SBWZDJIJXAIFGG-LOSJGSFVSA-N 487.028 6.830 0 40 JKAB O=C(COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1ccc(F)cc1 2248124 HIDKMOKLJFVHHL-UHFFFAOYSA-N 476.809 6.533 0 40 JKAB biogenic Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2cccc(Cl)c2)cc1 2340207 VBEQNIYMWQRBOL-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB Nc1nc(SCc2ccccc2)nc2sc3c(c12)C[C@@H](c1ccccc1)S[C@H]3c1ccccc1 2344399 JCKLFDXTNVVNHT-UPVQGACJSA-N 497.714 7.686 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)cc1Cl 2433525 FGXWBXUSRIYAAP-UHFFFAOYSA-N 482.978 5.141 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2ccccc2Cl)cc1 2446579 FJZYFMKGYWHBPO-UHFFFAOYSA-N 482.968 5.856 0 40 JKAB Cc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)c2ccccc2Br)cc1 2713919 DXWRSQFLSSKTLQ-UHFFFAOYSA-N 459.409 6.388 0 40 JKAB Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)c1ccc(COc2ccc(F)cc2F)o1 2796611 ODSNPBGDXIMPHE-UHFFFAOYSA-N 471.891 5.904 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1cccc2ccccc12)c1cccs1 3227551 AMVHMRXNYXBAJD-XMMPIXPASA-N 482.561 5.150 0 40 JKAB C[C@@H]1CCc2c(sc3nc(COC(=O)/C(=C/c4cccs4)c4cccs4)[nH]c(=O)c23)C1 3300168 UAJFVYJTBQHWRM-KWWJGWKXSA-N 468.625 5.516 0 40 JKAB COc1ccc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c(OC)c1OC 3368644 OEGVSFDPYSHTDW-UHFFFAOYSA-N 478.932 5.576 0 40 JKAB CCCCn1c(Sc2ncnc3scc(-c4ccc(C)cc4)c23)nnc1[C@@H](CC)N(C)C 3438579 JMSCSGMRLOZMHZ-LJQANCHMSA-N 466.680 6.222 0 40 JKAB CC1(C)c2ccccc2C(C)(C)c2c1oc(=O)c1c3c(oc(=O)c21)C(C)(C)[C@H]1C=CC=C[C@H]1C3(C)C 3852220 FNXJLMINFPJOIP-MJGOQNOKSA-N 482.620 6.639 0 40 JKAB biogenic CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)c1 4121915 JFQBYDDNICJWHH-UHFFFAOYSA-N 484.021 5.403 0 40 JKAB CCCCC1CCC(C(=O)OCC(=O)c2ccc(-c3ccc(Br)cc3)cc2)CC1 4256489 JPXOKTZQSHJAHP-UHFFFAOYSA-N 457.408 6.839 0 40 JKAB CCCC[C@H](CC)CN(CCOC(=O)c1cc2ccccc2oc1=O)C[C@H](CC)CCCC 4886802 YTZKWELADWOJDI-ZRZAMGCNSA-N 457.655 6.685 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1 6280739 CXVPDKQQNASSTC-UHFFFAOYSA-N 498.439 6.225 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3Cl)cc12 6321821 YHTPVRRCMWBIKS-UHFFFAOYSA-N 481.017 5.232 0 40 JKAB CCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccccc3C(F)(F)F)c2c1 8383386 VXECPSCTMKHFQD-UHFFFAOYSA-N 454.879 7.389 0 40 JKAB CCOc1ccc([C@@H]2CCCN2C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 8776093 IRBYBPSDYPJRMZ-QFIPXVFZSA-N 477.561 5.027 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc2ccccc2c1 8831171 PTVTZQXCOCILKI-UHFFFAOYSA-N 473.557 6.928 0 40 JKAB CCOc1ccccc1NC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2 8856824 HHZNCIWKNTWTFC-UHFFFAOYSA-N 478.658 6.433 0 40 JKAB Cc1c(CC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 8918377 SMUHEIXGLOSHKL-WRONEBCDSA-N 471.553 5.211 0 40 JKAB biogenic O=C(C[C@@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1ccc(-c2ccccc2)cc1 8922441 LDQPFTDEFXONRG-HKBQPEDESA-N 461.561 5.794 0 40 JKAB CC[C@H](C)c1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1 8927321 XEKGFEFNDTYUBV-LBPRGKRZSA-N 451.379 6.581 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc(Cl)c(F)c1 8969191 JHWYEMZUASUQBO-NJDAHSKKSA-N 457.288 5.184 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1 9064555 FAPGNOBQINMRPY-UHFFFAOYSA-N 457.555 5.935 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc(OCc2ccccc2)cc1 9064624 UMLNUQUUBCAARI-UHFFFAOYSA-N 471.538 5.238 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)N4CCC(C)CC4)ncnc3c2c2c1COC(C)(C)C2 9210066 PARPWXTXJZEQAY-UHFFFAOYSA-N 498.718 5.640 0 40 JKAB Cc1cccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@H]4c2ccco2)c1 9242909 SYAJDWHOYOGCKT-JOCHJYFZSA-N 460.497 5.473 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(COc3ccccc3Cl)n2C)c2ccccc2)c1 9245808 HAMIFPZXCWQVFQ-XMMPIXPASA-N 493.032 6.136 0 40 JKAB O=C(c1cccs1)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)C[C@H]1c1cccs1 9262840 BRONFABKERCURR-NRFANRHFSA-N 493.635 5.602 0 40 JKAB O=C(Cc1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1)Nc1ccccc1F 9264845 PXHYWSWSXPDWCO-UHFFFAOYSA-N 497.393 5.642 0 40 JKAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2-c2ccccc2)c(C)c1 9265149 WAXWZDCXYRSNBN-OAQYLSRUSA-N 499.640 5.035 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nnc2-c2ccccc2)cc1 9307305 ABDCJGSITLJHOV-UHFFFAOYSA-N 458.587 5.797 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Sc2ncnc3c2sc2nc4c(cc23)COC(C)(C)C4)cc1Cl 9309093 VFFBDKNEXKRUOV-ZDUSSCGKSA-N 499.061 6.172 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1 9350971 YSIHKVHFTAGTIS-XMMPIXPASA-N 472.504 5.945 0 40 JKAB O=C(/C=C/c1ccccc1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 9425609 CJQWIBRTKLFZRF-ZUIHPDICSA-N 454.520 6.801 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc4ccccc4nc3Cl)[C@H]2C(=O)N1c1ccc(Cl)cc1 9470135 MQPPHYGHLMXTPS-DNVJHFABSA-N 490.346 5.593 0 40 JKAB COc1cc(CNC(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)ccc1OCc1ccccc1 9534450 NERHKGVTPMCYQJ-HSZRJFAPSA-N 482.989 5.047 0 40 JKAB O=C(CSC1=NC2(CCCC2)N=C1c1ccc(Br)cc1)Nc1ccc(F)c(Cl)c1 9599350 LAUJZNRNZHGCTJ-UHFFFAOYSA-N 494.817 6.085 0 40 JKAB O=C(Nc1cc(Br)cc2c1[nH]c1ccc(Br)cc12)c1ccccc1Cl 9614291 JMLVYRUOJKIELY-UHFFFAOYSA-N 478.571 6.752 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc(Br)cc2)n1-c1ccccc1 9614794 YDFNZHYTUOESGU-UHFFFAOYSA-N 480.387 5.680 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc([C@@H](CC)N(C)C)n2Cc2ccccc2)cc1 9661755 QWOFEGSJKRHZLO-HSZRJFAPSA-N 465.667 5.413 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)c3nnc(-c4ccccc4)o3)nnc2-c2ccccc2)cc1C 9728193 CURPXKMXZHSDLE-IBGZPJMESA-N 453.571 6.454 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CCC(C)C 9751464 LCMLCNFANCCFND-UHFFFAOYSA-N 469.994 5.881 0 40 JKAB O=C1OC(c2cccc(F)c2)=N/C1=C/c1ccc(OCc2ccc(Br)cc2)cc1 9762086 PAJMSHCDBHPNSC-CIAFOILYSA-N 452.279 5.512 0 40 JKAB C[C@H](Nc1ccc2c(c1)NC(=O)[C@H](C)O2)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 9779793 ARIKWODZJPUOHV-HOTGVXAUSA-N 472.570 5.046 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)CC)cc4)n3)oc12 10750686 DGSFPINIOBHHRE-UHFFFAOYSA-N 456.545 5.001 0 40 JKAB CCC[C@H](NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1 11065429 ZDXGPZSYXRYDCH-FQEVSTJZSA-N 471.026 5.595 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)s1 11614250 RYIXFRXONXTZOO-NRFANRHFSA-N 459.571 5.563 0 40 JKAB CCc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 12194543 BKHWFTIRTVDAMI-LADGPHEKSA-N 457.788 7.452 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OCC)c2O[C@@H]3c2ccc(F)c(F)c2)cc1 12195961 STTLOFLPZUTTGM-JYFHCDHNSA-N 450.485 6.005 0 40 JKAB COc1cccc(/C=C2\CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)O)c1OC 12590319 LFHIVUSXFNLXCM-RCCKNPSSSA-N 466.537 5.507 0 40 JKAB CCc1ccc(NC(=O)[C@H](C)Sc2nnc3n(-c4ccccc4C)c(=O)c4ccccc4n23)cc1 12590508 CXZUQCBMFCNZAS-SFHVURJKSA-N 483.597 5.024 0 40 JKAB O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)Nc1ccc(Cl)cc1 12623339 FXPJLOZCNUSOMX-UHFFFAOYSA-N 475.923 6.488 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1ccc(Cl)cc1F 12650021 ZDXWDPLMZYHILD-UHFFFAOYSA-N 462.953 6.113 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)OC(=O)c3cc(-c4cccs4)nc4ccccc34)o2)cc1 12805178 VBQUUJHLSSINIX-OAHLLOKOSA-N 457.511 5.940 0 40 JKAB O=C(Nc1ccccc1)C1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)CC1 12805190 IQUUGPLHAAUBAH-DEOSSOPVSA-N 496.567 5.054 0 40 JKAB Cc1nc(-c2ccc(NC(=O)c3cnn(-c4cccc(C(F)(F)F)c4)c3C(F)(F)F)cc2)co1 12914204 WDSYOFXLNYAETC-UHFFFAOYSA-N 480.368 6.126 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13065027 JWEANCRQDKOUDK-QFIPXVFZSA-N 450.631 5.172 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1 13109914 OLAQWNMWPWXITQ-FRRDWIJNSA-N 460.547 5.450 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(COc2ccccc2)o1 13114459 KYUCNSDVEZTHFC-UHFFFAOYSA-N 466.490 5.051 0 40 JKAB O=C(COC(=O)c1sc2cc(Cl)ccc2c1Cl)Nc1ccccc1Sc1ccccc1 13146399 MUVFHJGDTMLHHM-UHFFFAOYSA-N 488.417 7.155 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)Cc2cccs2)cc1 13498010 JKALQTOHIZRZQX-MHZLTWQESA-N 476.642 5.171 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500806 WGRFRTCPSXSGNZ-RUZDIDTESA-N 486.664 5.820 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1Cl 13609706 CWXXEHAVCPXSGU-UHFFFAOYSA-N 499.350 5.760 0 40 JKAB Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(-n5ccnc5C)cc4)c3n2)cc1 13640543 QHGLIQFLJSAVMX-UHFFFAOYSA-N 458.472 5.389 0 40 JKAB Cc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 13811202 HBOALSRMBNQKDO-DNQXCXABSA-N 455.537 5.443 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OCc1ccccc1 13924310 CQLNZRGXPJXLNP-MOSHPQCFSA-N 464.315 5.381 0 40 JKAB CCOC(=O)CCn1nc(-c2ccc(OC(F)F)cc2)cc1-c1ccc(OC(F)F)cc1 13960823 VUALPDNBWBBVOD-UHFFFAOYSA-N 452.404 5.373 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cs1 14242391 KQRXNRDKQTWPSX-FOCLMDBBSA-N 485.613 5.302 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc(-c2nc3ccccc3s2)s1 14246559 WKMCQCIGBUQQAI-UHFFFAOYSA-N 486.416 5.464 0 40 JKAB COc1cc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(Cl)cc1Cl 14266198 QEQJBIRXFLBGDS-UHFFFAOYSA-N 458.301 5.003 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c(OC)cc1Cl 14274118 SXXTYWGPHJEOMD-UHFFFAOYSA-N 485.776 6.051 0 40 JKAB CCn1c(SCc2nc(-c3ccsc3)no2)nnc1-c1cc(-c2ccccc2)nc2ccccc12 14672217 UWMONMVKTIUATO-UHFFFAOYSA-N 496.621 6.584 0 40 JKAB Cc1cc(C)cc(Nc2nc(=O)n(-c3nc(-c4ccccc4)oc3-c3ccccc3)cc2Cl)c1 15227390 RKMWGQKUPHLNLH-UHFFFAOYSA-N 468.944 6.568 0 40 JKAB COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCc3ccccc3)c3ccc(C)cc3)n2)cc1 15441381 AIMGUFNXZAZQHT-QHCPKHFHSA-N 458.587 5.329 0 40 JKAB CCOc1ccc(CCn2c(C)c(C)c3c2ncn2nc(-c4cccs4)nc32)cc1OCC 15842381 PGRVEJVKTLXQSB-UHFFFAOYSA-N 461.591 5.464 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)sc2c1 16321506 IJHGHJFSBBJRDL-UHFFFAOYSA-N 499.415 5.297 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4cccc(C)c4)c3)nc2c1 16611010 FOBVDJQEPNPZKM-GOSISDBHSA-N 473.598 6.209 0 40 JKAB Cc1c(Cl)cccc1NCc1nn(CC(=O)c2ccc(Cl)cc2)c(=S)n1-c1ccccc1 16769605 BBPRSOZHROABGL-UHFFFAOYSA-N 483.424 6.514 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1 16788957 UBMHZQYFESAFHY-UHFFFAOYSA-N 492.004 5.585 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1Cl)c1cccc(Cl)c1 17207661 YMWYGDGUDKSCLO-UHFFFAOYSA-N 479.776 6.134 0 40 JKAB Cc1ccc(NC(=O)Nc2nc(NC(=O)Nc3ccc(C)cc3)nc(-c3ccccc3)n2)cc1 19074508 FBMQGGKLFSQXHU-UHFFFAOYSA-N 453.506 5.443 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1 19893706 HAPIXMXCAHGXFO-GGAORHGYSA-N 469.766 6.353 0 40 JKAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)c1 20411150 XALZXSSQLYQKRZ-UHFFFAOYSA-N 480.571 5.056 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448615 ABELUJLGROURRJ-MRXNPFEDSA-N 470.978 5.049 0 40 JKAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)c1ccc(C)cc1 20454360 VEKFBYNURPBXCL-JOCHJYFZSA-N 483.461 5.111 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccc(C)cc1 20459755 YQDGACANBCGOCQ-XMMPIXPASA-N 471.022 5.496 0 40 JKAB COc1ccc(C(=O)Nc2c(C)nc(Nc3ccc(C)cc3)nc2Nc2ccc(C)cc2)cc1OC 21153013 GTBUQNKPBSJVTI-UHFFFAOYSA-N 483.572 6.159 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(CCC(=O)NCc4ccccc4Cl)[nH]c(=O)c23)C1 21882568 HHLLEBNJNSWCTK-OAHLLOKOSA-N 458.027 5.038 0 40 JKAB COc1ccc(-c2noc(CN(C3CCCCC3)S(=O)(=O)c3ccc(C(C)C)cc3)n2)cc1 22257054 VGJHYAMIWWAQNM-UHFFFAOYSA-N 469.607 5.392 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 22510674 OKNPPPPWWISYDU-DEOSSOPVSA-N 452.576 5.209 0 40 JKAB CC1CCN(c2nc3nccc(-c4ccc(OC(=O)c5ccc(Cl)cc5)cc4)c3c(=O)[nH]2)CC1 22606944 OGUABJLMSIGOCM-UHFFFAOYSA-N 474.948 5.094 0 40 JKAB Cc1cc(C)c(NC(=O)CCCOC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c(C)c1 25389641 CNDKTYNNACOEAP-UHFFFAOYSA-N 493.028 7.118 0 40 JKAB Cc1cc(NC(=O)[C@@H](Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)ccc1Br 25389674 XRTAOAMISVXHOM-KRWDZBQOSA-N 463.725 6.505 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(Cl)cc2)N2NC=NC2=N3)cc1 25575438 XUYWHPLJOIXBAC-DNQXCXABSA-N 477.351 5.806 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(CN3CCCC3)n2Cc2ccccc2)c2ccccc2)cc1 25747589 YDQLCBQYWPIJAD-MHZLTWQESA-N 497.668 5.703 0 40 JKAB CC(C)(C)c1cc(-c2c[n+](-c3ccc(Br)cc3)c3n2CCC3)cc(C(C)(C)C)c1O 26506979 QNJDPRJEWAPQIC-UHFFFAOYSA-O 468.459 6.441 0 40 JKAB CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 27023519 BIZZIAFLKJCBQR-IBGZPJMESA-N 465.358 5.467 0 40 JKAB CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1c1nc2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2n1 27024355 VXIBCUGCSLNEHD-GVPMZUTISA-N 461.201 5.064 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2cccc(C)c2C)c1 28047357 ICEJHAGJUIJANP-UHFFFAOYSA-N 486.597 5.397 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCc2ccccc21)c1ccccc1Cl 28643158 QLAHEAJZXMFGFK-FTJBHMTQSA-N 471.988 5.356 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)ccc3o2)cc1C 32116439 QTKPPEGLWDQTCV-UHFFFAOYSA-N 491.616 6.757 0 40 JKAB CCCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)c1 32622848 HRYDGBRYSOLZNE-HSZRJFAPSA-N 468.981 5.122 0 40 JKAB Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2ccccc2c(=O)n1CCC(C)C 32984673 GAWGOOKPAVTJRC-UHFFFAOYSA-N 453.995 6.352 0 40 JKAB Cn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1cc2ccccc2o1 33826935 IOFWLTIOQHSZKV-UHFFFAOYSA-N 481.990 5.736 0 40 JKAB C[C@@H]1[C@@H](OC(=O)c2ccccc2)CC[C@]2(C)[C@H]1CC[C@@H]1C[C@H](OC(=O)c3ccccc3)CC[C@@]12C 37246182 KLWFOZGDHXPYQR-SRBNXLSYSA-N 474.641 7.090 0 40 JKAB CCN1C(=O)/C(=C/c2cn(CCOc3ccccc3C)c3ccc(Br)cc23)N(C)C1=S 39556416 AJAUCBNVNZOICO-BKUYFWCQSA-N 498.446 5.211 0 40 JKAB COc1ccc(CCN(C)C(=O)c2ccsc2NC(=O)c2ccc(C(C)C)cc2)cc1OC 40149093 KHSULPDMFYNNGN-UHFFFAOYSA-N 466.603 5.456 0 40 JKAB Cc1cc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)n2-c2ccccc2)no1 44086137 IJNMVMAOOCMAMN-UHFFFAOYSA-N 469.364 5.329 0 40 JKAB CCCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)Nc2ccc(Br)cc2OC)C1 44803906 CBBXATWODXYDHQ-INIZCTEOSA-N 499.409 5.045 0 40 JKAB Cc1ccccc1CSc1nnc2n(Cc3ccc(C(C)C)cc3)c(=O)c3sccc3n12 45924539 BEGWVSVAZAJNOQ-UHFFFAOYSA-N 460.628 5.878 0 40 JKAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCC(C(=O)N[C@@H](C)c5ccc(F)cc5)CC4)nc23)c1 49421389 DUWQJGVWIFFCDZ-KRWDZBQOSA-N 490.604 5.193 0 40 JKAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1cccc(I)c1 57317010 NSAYSJGIRBGZBC-UHFFFAOYSA-N 482.115 5.244 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccccc2CC)nc2c(-c3ccccc3)c[nH]c2c1=O 57523058 HEFFCQSTFYBHQK-UHFFFAOYSA-N 460.603 5.485 0 40 JKAB Cc1ccc(NC(=O)N2CCC3(CC2)N=C(SCc2ccccc2)C(c2ccccc2)=N3)cc1C 65321318 LXKNGSIQVYMWIF-UHFFFAOYSA-N 482.653 6.462 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)N[C@@H](C)CCc4ccccc4)nccn3n2)cc1 67290442 UMTMOJKHLZARNY-IBGZPJMESA-N 460.603 5.025 0 40 JKAB Cc1ccc2cccc(NC(=O)c3ccccc3CSc3nc4nc(C)cc(C)n4n3)c2n1 72091022 ZJFPMTXPMCIBTM-UHFFFAOYSA-N 454.559 5.142 0 40 JKAB c1ccc(Cc2c(Oc3ccc4ccccc4c3Cc3ccccc3)ccc3ccccc23)cc1 79571561 GDQYRSVTDXDKNK-UHFFFAOYSA-N 450.581 8.967 0 40 JKAB Clc1ccccc1COc1ccc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1 80346240 SKEUHPQHYIZAQE-UHFFFAOYSA-N 477.033 6.553 0 40 JKAB CC(C)(C)c1cc([C@@H]2SCC(=O)Nc3c2c(O)nn3C2CCSCC2)cc(C(C)(C)C)c1O 96116664 MDDVJEKMXOFJDH-NRFANRHFSA-N 489.707 5.732 0 40 JKAB CCOc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2ccc(F)cc2)[C@H]3c2ccc(OCC)cc2)cc1 96400828 MLKPANUBHKBZBM-ZSFNUBSYSA-N 498.598 7.060 0 40 JKAB Cc1ccc(/C=C2/N=C(SCc3ccc(F)cc3)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1 96905133 VFPIJNICMDEDCC-HYARGMPZSA-N 486.490 6.710 0 40 JKAB O=S(=O)(Nc1cccc(Br)c1)c1ccc(Br)c(C(F)(F)F)c1 98072841 RZECWUPGMPAGPI-UHFFFAOYSA-N 459.081 5.031 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1F 100899775 BTMZUQIPLOYBMO-KVJBHPSNSA-N 482.617 7.965 0 40 JKAB COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@H](C4)[C@H]23)ccc1OCc1cccc(Cl)c1 101113241 VMLMMWGSJCHEAD-IQVDQSRASA-N 486.058 6.330 0 40 JKAB O=C(Nc1cc2c3c(c1)[C@@H]1CCC[C@H]1CN3C[C@H]1CCC[C@@H]21)c1ccc(Br)cc1 102984917 PQKUDYPBYPMZIW-HRQSHJORSA-N 451.408 6.302 0 40 JKAB CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 103187981 HAJUGEUHVOQGPR-BHIFYINESA-N 484.499 5.478 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 108897412 BSUDOZZKUSJKRF-MZRZTIOWSA-N 481.445 5.278 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cccc(Cl)c2)cc1OCC 109031487 HFHRAUZGIHNEIY-UHFFFAOYSA-N 459.711 5.384 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)[C@@H]2O 118916165 DAWZZEGVIPPTIP-DCEJZSOZSA-N 462.552 6.263 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C1=O 205704091 CLSMUUWGEBRTEQ-OEAKJJBVSA-N 461.539 5.407 0 40 JKAB O=C1OC(c2ccccc2Br)=N/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1 205803195 FHROAGMCPNOFIM-FYJGNVAPSA-N 468.734 6.026 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 223161289 OBWYBJOHGHJJIO-GDLZYMKVSA-N 484.684 6.001 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1Cl 223336869 FTVLFSLYZBSDPH-VXKWHMMOSA-N 452.942 5.431 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 223370977 BDACXFWQBWTGBV-AMGIVPHBSA-N 460.593 5.231 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 223538368 ZUUWBQBNKQYEGJ-IBVKSMDESA-N 497.466 6.091 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223794132 JQMBXGVDLFORBB-RRPNLBNLSA-N 474.674 6.581 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 223889366 ZTCOYBBZBKIVHJ-RPBOFIJWSA-N 474.033 5.769 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224037844 YSOOUIYZWYSYGF-RPBOFIJWSA-N 499.548 5.034 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)o1 224116207 ISCRBCDLJPSSQU-AXNGDHQNSA-N 481.065 6.296 0 40 JKAB Cc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224213612 URZSWRHJYKQXQE-NDEPHWFRSA-N 486.656 5.709 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)o1 224222618 DADIDPSQVCCNAI-RPBOFIJWSA-N 469.566 5.614 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1OCC 224236135 XFZSQXWBPCEQHS-HXUWFJFHSA-N 489.056 5.260 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Br)cc1COc1cc(C)cc(C)c1C 224276990 IUFJKCBKQCGQST-UHFFFAOYSA-N 454.364 6.214 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1C 224278112 ZPVXISSJWIRZNA-RPBOFIJWSA-N 468.582 5.364 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224344145 MMGVFQOXSKSDRI-IBGZPJMESA-N 477.476 6.239 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 224349917 HFCUCJJGMBBHJO-IZZNHLLZSA-N 474.029 7.043 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224382240 VMZQAQIDXJSNKN-SVBPBHIXSA-N 488.056 7.604 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 224612413 YDBSJEPBXQWYDY-AREMUKBSSA-N 497.010 5.197 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224723808 VVMNCNZEUCHKSB-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224779875 AUBYTUVJRYFJLA-SSEXGKCCSA-N 498.667 5.853 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 224796653 VQUUFOPWYPMSCH-QHCPKHFHSA-N 463.449 5.814 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1)c1cccc(F)c1 224801910 CXYQMAASLLEJPY-UHFFFAOYSA-N 488.540 5.944 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224807979 JZZKQEHOCPKFHL-NRFANRHFSA-N 471.041 5.674 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 224809735 FCNGGBGGRXEFAY-HSZRJFAPSA-N 463.449 5.732 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)ccc1Cl 224810521 XKLMKNXACWHUKK-GOSISDBHSA-N 477.432 5.547 0 40 JKAB CC(C)c1ccccc1N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)S(C)(=O)=O 224840458 PDAQAZHOJPNFHY-UHFFFAOYSA-N 485.049 5.402 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 224881880 CVAUZTMSBYQDSP-QGZVFWFLSA-N 467.462 5.728 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccccc3)o2)N1CCCNc1ccccc1 225054639 VELKENCGRJKXFN-IZZNHLLZSA-N 454.599 5.816 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c2ccccc2O1 225065116 IVYJUULREXNZRW-JOCHJYFZSA-N 499.032 5.953 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1C 225153606 MSQRPLXQVSOHNC-SVBPBHIXSA-N 496.640 5.160 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 225173514 XUSUFXLHHOPONC-SJORKVTESA-N 467.462 5.559 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 225186904 LSDMQEPPMZMEKM-VWLOTQADSA-N 499.095 6.273 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 225343386 NHVNNBAQQIVSSS-DLBZAZTESA-N 451.394 5.013 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 225372615 JNFMOXMQBBARMZ-VWLOTQADSA-N 471.041 5.326 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1 225563673 YKGGTPSIYCIRDS-SFTDATJTSA-N 457.024 5.106 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 225637534 ITAYKKUXVLFXEN-FQRUVTKNSA-N 465.037 6.148 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 225643154 MVROPGNREHBMFW-IERDGZPVSA-N 451.007 5.293 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 225671777 CPBZUDANBGQFJC-JOCHJYFZSA-N 477.048 6.052 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 225684182 YAFXUSVIGUBRFE-JPYJTQIMSA-N 463.449 5.957 0 40 JKAB CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCC(C)(C)OC)c(Cl)c1 225743546 NJZXERNZTSFEMM-UHFFFAOYSA-N 456.067 6.730 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3ccccc3Oc3ccccc3)cc2)cc1 225985261 YREZMIRMAIZGLC-UHFFFAOYSA-N 486.593 5.794 0 40 JKAB Cc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225986620 VPQUWDMFAZGPQC-UHFFFAOYSA-N 467.038 6.419 0 40 JKAB CC(=O)[C@@H]1[C@@H](C)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@@]12C 257173020 AGJMWDANXUULDD-CONUKMIRSA-N 471.682 5.035 0 40 JKAB O=C(N1CCC[C@@H](Cc2ccc3ccncc3c2)CC1)C1(Cc2ccccc2F)CCOCC1 257205673 BACCTECPQKHAOQ-JOCHJYFZSA-N 460.593 5.585 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2Cl)Cc2ccccc2Cl)C1 257207975 BKDVVFUMHDBGEW-JWQCQUIFSA-N 485.411 5.378 0 40 JKAB CCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccc(O)c(OCC)c2)n(CCc2ccccc2)n1 257231419 GGPGEQWAIQSWKC-UHFFFAOYSA-N 486.568 6.051 0 40 JKAB COCCOc1ccc(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)cc1 257250109 JLBVDNLDZVRVBS-XMMPIXPASA-N 495.023 5.256 0 40 JKAB Cc1cc(C)n(-c2cccc(C(=O)N3CCC[C@H](c4cccc(Cc5ccc(F)cc5)n4)C3)c2)n1 257301099 RWZIBKRAVZAHAR-DEOSSOPVSA-N 468.576 5.634 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)C2)cc1 257309887 UCURZZXMKBLXII-PMERELPUSA-N 470.613 5.345 0 40 JKAB Cc1ccccc1CCN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(Cl)cc1)O2 257326996 WZKKJDYMQWYBKV-NDEPHWFRSA-N 477.988 5.354 0 40 JKAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2ccc(Cl)cc2)CC1)N1CCCCC1 257332345 XWXBYNHDIDPIFB-UHFFFAOYSA-N 489.443 5.697 0 40 JKAB CC(C)COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc1Br 408605257 XXYOIVPTEZFEDJ-VXLYETTFSA-N 480.811 6.374 0 40 JKAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1 408616446 GKQGMQFLGRVRFU-IFDVCUOJSA-N 480.674 5.564 0 40 JKAB CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)c2ccccc12 408634206 SAWBHAQGPORPNJ-XKZIYDEJSA-N 478.526 5.524 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(C)cc2)cc1 408698317 PCIOLXPGCKTFMC-UHFFFAOYSA-N 491.389 5.965 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2cccc(Br)c2)nc1-c1ccc(F)cc1 408700221 ZRYRSUVTIOUBTO-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)c(OC)c3)S2)cc1 408781896 FNSRISDGUBUZSA-LKWZWFHSSA-N 490.581 5.134 0 40 JKAB O=C1S/C(=C\c2ccc(-c3cccc(F)c3)o2)C(=O)N1Cc1ccc(Br)cc1 409015621 ORXAMLXTWMBGFV-ODLFYWEKSA-N 458.308 6.085 0 40 JKAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(CSc2ccc(Cl)cc2)cc1 409028749 RHPHYFHHOGDVFY-UHFFFAOYSA-N 479.045 6.947 0 40 JKAB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409081495 PMWDBYAMDXTVNS-JAIQZWGSSA-N 491.440 5.971 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C1=O 409105436 JJUHPTYWEOJTER-GIJQJNRQSA-N 498.359 5.699 0 40 JKAB CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)c2ccccc21 409110293 BCSZITVHQYPBLM-STZFKDTASA-N 468.778 6.589 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1c(CC)cccc1CC)S(=O)(=O)c1ccccc1 409110496 CSLYLFJVTIHLCZ-UHFFFAOYSA-N 450.604 5.208 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1c(C)cc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 409112845 LZECHJGZQUKOBU-UHFFFAOYSA-N 450.604 5.317 0 40 JKAB Cc1cccc(NCc2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)c1 409114575 KIBPZFGKGMDRHG-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB COc1ccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1 409115193 JGFPUBKHBRKDOZ-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB COc1c(Br)cc(Cl)cc1[C@@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O 409116259 IPGNDHNRADBHOO-KRWDZBQOSA-N 492.753 5.177 0 40 JKAB COc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)ccc1OCc1cccc2ccccc12 409121761 WGCRJQLPSDZFDN-PKAZHMFMSA-N 463.577 6.971 0 40 JKAB CCOc1cc(Br)c(C[C@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC 409145776 POCDEFYRINCLAS-LJQANCHMSA-N 482.371 5.192 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 409146309 SYVVFBVLGLDNJS-QHCPKHFHSA-N 490.934 6.385 0 40 JKAB Clc1ccc(COc2c(Cl)cc(CNc3ccccc3Cl)cc2Cl)c(Cl)c1 409176118 HTXFCRGEAUIHLA-UHFFFAOYSA-N 461.603 8.145 0 40 JKAB O=C(CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 409176706 VRNXNKYAXDLSLY-DEOSSOPVSA-N 489.877 6.245 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc(Cl)c1OCC 409183868 UIMKWTGZRZLHJW-UDWIEESQSA-N 488.993 5.429 0 40 JKAB CCOc1cc(C(=S)N2CCc3ccccc3C2)ccc1OCc1cccc2ccccc12 409205022 NFZQQMWQSXNAEA-UHFFFAOYSA-N 453.607 6.551 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(C(C)(C)C)cc3)[C@](O)(C(F)(F)F)[C@H]2C1 409353093 GMMGLDCWANPOHQ-YIGJPRQDSA-N 468.560 5.665 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Cl)c(Cl)c3)cc2Br)cc1 409377083 GEMZXAYTLPDNTN-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@@H]2C1 584567075 BZXULBWGROURAF-URUDUEEJSA-N 456.711 7.234 0 40 JKAB Cc1cc(OCC2(O)CCN(Cc3cccc(OCCN4CCCCC4)c3)CC2)cc(C)c1Cl 585280757 SCKATYPQZYZMPK-UHFFFAOYSA-N 487.084 5.227 0 40 JKAB COc1ccc(C(=O)N2CCCCCCCCN(C(=O)C3CC3)c3ccccc3C2)cc1-n1cccc1 643557140 JARJODPWAQDWOD-UHFFFAOYSA-N 499.655 6.226 0 40 JKAB CN(C)c1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)c1 643573451 FEBZIKHNUYILDP-UHFFFAOYSA-N 489.704 5.492 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N[C@H](CO)c3ccccc3)ccc21 643575826 PBIFBERTYOWLMJ-MUUNZHRXSA-N 493.692 5.315 0 40 JKAB Cc1ccccc1C(=O)N1CCC2(CCCCCc3ccccc3OC[C@H](CC(C)C)NC2=O)CC1 643580344 VQALFDASBNUGHN-SANMLTNESA-N 490.688 5.944 0 40 JKAB COCc1ccccc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CNCCCCCO2 643584106 SZOVFZMUTUGZAW-UHFFFAOYSA-N 458.602 5.006 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)CCC1CCCC1 643584963 YOCWPXRPUWNHBZ-DEOSSOPVSA-N 456.671 5.925 0 40 JKAB CCOc1ccccc1C(=O)N1CCCCCCCN(C(=O)CC(C)C)c2ccccc2C1 2037885083 WYVPVZBYFXAOQD-UHFFFAOYSA-N 450.623 6.071 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(O)[C@H]5CC[C@]43C)[C@@H]2C1 2332242358 JJSDHHVSUCIJHN-ITGDUTPOSA-N 456.667 6.167 0 40 JKAB O=C(COC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 836564 IQHHIRXZWSHVQT-UHFFFAOYSA-N 472.722 5.395 0 40 JKAB CN(C(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F)C1CCCCC1 865817 TUCFWKBGCCTIQX-JSGCOSHPSA-N 491.377 5.772 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1cc(Cl)cc(Cl)c1 986283 HVVCVBZQYVVTQW-UHFFFAOYSA-N 462.406 5.883 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)c1 1332071 GBOHVDUGQBACAE-RUZDIDTESA-N 472.495 5.398 0 40 JKAB Cc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc2c(c1)CCC2 1332142 AXECBLHHSOVPJH-MHZLTWQESA-N 480.543 5.440 0 40 JKAB Cc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(C)cc2)cc1 1333136 YHCKOTWPKHUDGD-RUZDIDTESA-N 454.505 5.259 0 40 JKAB Cc1cc(C)cc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 1333637 JHIJXQFWHKWNNO-VWLOTQADSA-N 450.604 5.642 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCO3)cc1 1333826 OQCWDRMPPICHSA-SANMLTNESA-N 476.598 5.161 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(C(=O)Cc2cccs2)c2ccccc2C)cc1 1354033 ZYSFKCATFZAKHY-MUUNZHRXSA-N 484.621 5.699 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N1CCC(c2nc(-c3ccccc3Cl)no2)CC1 1359424 FHPLPMLZEZHJQX-UHFFFAOYSA-N 457.961 5.928 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)c3cccs3)cc2c1 1366952 JOMABTRJCYVTEF-UHFFFAOYSA-N 452.963 5.484 0 40 JKAB COc1ccc(CCN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)Nc2ccccc2)cc1OC 1371348 VAEZLXVGMNBEFH-UHFFFAOYSA-N 485.584 5.439 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1371370 QDONBWCFXDQLNV-QFIPXVFZSA-N 467.013 5.317 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc2c3c4c(sc3nc(C(C)C)n12)CCCC4 1376465 ITTBFHIMNNJXMQ-UHFFFAOYSA-N 465.648 5.689 0 40 JKAB CC(=O)Nc1cc(-c2ccc(Br)cc2)nn1-c1nc(-c2ccc(C)cc2)cs1 1405033 FMHAPVXAGKQSPS-UHFFFAOYSA-N 453.365 5.692 0 40 JKAB COc1ccc(NC(=O)c2ccc(O[C@H](C)C(=O)OCc3ccccc3Cl)cc2)cc1Cl 1913217 PCSQAOOEYFKMBN-OAHLLOKOSA-N 474.340 5.765 0 40 JKAB Cc1sc2ncnc(SCc3c(Cl)ccc(Cl)c3Cl)c2c1-c1ccccc1 1915524 RMCHVEXGOMVQNG-UHFFFAOYSA-N 451.831 7.919 0 40 JKAB CCOc1ccc(-c2c(C)sc(NC(=O)c3csc4ccccc34)c2C(=O)OC(C)C)cc1 2107676 QQHHMKWTHHISKR-UHFFFAOYSA-N 479.623 7.154 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 2164252 RVLJYKNLHWAMJM-XNTDXEJSSA-N 470.594 7.533 0 40 JKAB Cc1ccc(-n2c(=O)c3c(n4c(SC(C)C)nnc24)-c2ccccc2CC32CCCCC2)cc1 2276881 VDBHXADMNVQAKV-UHFFFAOYSA-N 470.642 6.114 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)no1 2340972 ZDXPNRDDZAKYCH-GOSISDBHSA-N 471.694 5.255 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccccc4Br)c23)cc1 2378149 QQACWQCCPYSJFB-UHFFFAOYSA-N 470.417 6.160 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Br)cc2)cc1 2401737 QPMUJBMCGNBMRJ-QHCPKHFHSA-N 490.353 5.352 0 40 JKAB O=C(CSc1nnc(-c2cnccn2)n1-c1ccccc1)Nc1ccccc1-c1ccccc1 2430623 YLEBWVGVBQQQTG-UHFFFAOYSA-N 464.554 5.122 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nnc2-c2ccc(Cl)cc2)cc1 2442642 ZHJAHLDBZYDWIR-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB CC(C)N(Cc1ccccc1)C(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1 2652119 ROWAYIKBTWUJFN-GOSISDBHSA-N 472.058 5.073 0 40 JKAB CCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3c(C)cc(C)cc3C)c2=O)CCCC4)cc1 2687548 RUMBQJKLWOPGAZ-UHFFFAOYSA-N 458.627 5.629 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2737310 HMXHOIBRIKGCHI-UHFFFAOYSA-N 455.714 6.709 0 40 JKAB Cc1ccc(CSc2nc3ccccc3c3nc(CCn4c(C)nc5ccccc54)nn23)cc1 2969305 AGUGWSNANMMUND-UHFFFAOYSA-N 464.598 5.779 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N2CCN(c3ccccc3)CC2)cc1 3238886 RKKBCGUHSPEZLS-UHFFFAOYSA-N 494.016 5.463 0 40 JKAB Cc1cc(Br)c(OCc2ccc(C(=O)OCC(=O)C(C)(C)C)cc2)c(Br)c1 3265812 AZDXKHYLGDPBQZ-UHFFFAOYSA-N 498.211 5.871 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cc(Cl)cc(Cl)c4N)cc3)sc2c1 3275524 YJMHNPHPMULAJJ-UHFFFAOYSA-N 486.380 5.956 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)Nc1ccccc1OC(F)F 3283526 YYACUQQCERECMD-UHFFFAOYSA-N 478.590 5.768 0 40 JKAB CCC[C@H](CNC(=O)CN1C(=O)[C@@H](C)N(c2ccc(C)cc2)C1=O)c1ccc(Cl)cc1Cl 3290874 IGKMOEYGMBNQFV-IAGOWNOFSA-N 476.404 5.159 0 40 JKAB CC(=O)Nc1ccccc1C(=O)C(=O)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31 3304665 GOYXANXEPGUENT-MHZLTWQESA-N 483.612 5.750 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)c2ccccc2Br)c2ccccc21 3351548 UODANAFHXFCTCR-UHFFFAOYSA-N 462.343 6.130 0 40 JKAB COc1ccc(-c2nnc(SCc3cc(F)cc4c3O[C@@H](c3ccccc3)OC4)o2)cc1OC 3410834 YHDZVSNQTKUMIG-DEOSSOPVSA-N 480.517 5.793 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(NC(C)=O)c3)c2)cc1 3437895 VYEZUELPYPWZDX-UHFFFAOYSA-N 479.602 5.349 0 40 JKAB CO[C@H]1CC[C@]2(C)[C@H](CC[C@]3(C)CC4=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@H]23)C1(C)C 5119293 HADVFQOSVABMHT-REXKBSIESA-N 456.755 7.794 0 40 JKAB COc1ccc(CN2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc(OC(F)(F)F)cc4)c(=O)n2C3)cc1 5415035 WYFDTSRNXVCYEM-AZUAARDMSA-N 470.491 5.042 0 40 JKAB biogenic,in-vitro Clc1ccc(CSc2nnc(CNc3ccc(Br)cc3)n2-c2ccccc2)cc1 6474878 DCNVKNSERBYHIG-UHFFFAOYSA-N 485.838 6.588 0 40 JKAB COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccccc12 8438978 FUQHMHNOWZMBKB-UHFFFAOYSA-N 481.570 5.424 0 40 JKAB Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2csnn2)c2cccc3ccccc23)o1 8666414 QDBNTGYRYFRCAG-RUZDIDTESA-N 482.565 5.297 0 40 JKAB CC(=O)c1ccc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)CN(C)CC4)cc1 8706719 GSMFPTZMVJLJSC-UHFFFAOYSA-N 462.600 5.050 0 40 JKAB O=C(NC1CCN(C(=O)c2ccco2)CC1)c1ccccc1Nc1cccc(C(F)(F)F)c1 8706789 FIKFSROINOSANW-UHFFFAOYSA-N 457.452 5.077 0 40 JKAB O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc2noc(-c3ccccc3)c2c1 8753763 ITVYJDMLLDPQFK-UHFFFAOYSA-N 479.483 6.813 0 40 JKAB CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2Cl)CC1 8831732 CVQNXPFNJOGNDU-UHFFFAOYSA-N 473.429 5.025 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc2c(c1)OCCO2 8835823 AKWGINOTIDYAOF-ZZXKWVIFSA-N 475.353 5.551 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 8838246 KYTMFSXSLZTTFD-XCZPVHLTSA-N 461.005 7.541 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(OCc3ccccc3)cc2)N1Cc1ccco1 8845656 RQQKBIBEEGFQSP-MUUNZHRXSA-N 477.520 5.700 0 40 JKAB O=C(COc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccc(Br)cc1 8873093 ZSVARLYMQOBBFL-UHFFFAOYSA-N 484.699 6.369 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(OCc2ccccc2)c1 8893490 QOPASEICLRKOGG-UHFFFAOYSA-N 493.588 5.878 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N1CCc2ccccc21 8894823 ZDUMHRPPLBYTKX-SFHVURJKSA-N 474.561 5.055 0 40 JKAB Cc1cc(I)ccc1NC(=O)COc1c(Cl)c(C)c(Cl)c(C)c1Cl 8900636 KBFORHNKCXYFBS-UHFFFAOYSA-N 498.575 6.194 0 40 JKAB C[C@H](c1nnc(SCc2nc3ccsc3c(=O)[nH]2)n1-c1ccc(Cl)cc1)N1CCCCC1 9100273 SOAXYVXQPWJYPL-CQSZACIVSA-N 487.054 5.058 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2csc(-c3ccsc3)n2)c1 9116166 NEPFLDAZHMMTHU-UHFFFAOYSA-N 485.612 5.242 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)o1 9167983 FDHIBKRMCYXNBX-KRWDZBQOSA-N 461.603 5.935 0 40 JKAB Cc1c(CC(=O)NCCc2ccc(Cl)cc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 9199111 MFFAMAZNJFDMGF-UHFFFAOYSA-N 451.950 5.700 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@@H](c1ccccc1)N2 9281239 ACLCSUNMLUYDIX-RNMWKOHKSA-N 473.939 5.869 0 40 JKAB COc1ccc(/C=C\C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)oc3ccccc23)cc1OC 9344655 UQRIFZPLEBBHTI-ZSOIEALJSA-N 476.916 6.008 0 40 JKAB Cc1ccc(SCc2cc(O)nc(S[C@@H](C(=O)c3ccccc3)c3ccccc3)n2)cc1 9358782 VBXZPVKIPRIIFT-RUZDIDTESA-N 458.608 6.499 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3ccoc3C)n2Cc2ccccc2)c1C 9414956 PCRMTSLZOWGYNY-SFHVURJKSA-N 462.575 5.406 0 40 JKAB COc1ccccc1N(C(=O)c1ccccn1)C1(C(=O)Nc2c(C)cccc2C)CCCCC1 9434943 MSRPGIFIARLOJS-UHFFFAOYSA-N 457.574 5.695 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9448109 VSYCGVZYGXBPCL-UHFFFAOYSA-N 457.939 5.552 0 40 JKAB CC1(C)N=C(SCC(=O)Nc2ccc(Cl)cc2)C(c2ccc(Br)cc2)=N1 9599298 QVRBUWOETUXQAN-UHFFFAOYSA-N 450.789 5.412 0 40 JKAB CC(C)(C)c1ccc([C@H]2CC(=O)c3cnc(Nc4nc(-c5ccccc5)c5ccccc5n4)nc3C2)cc1 10076003 ZGRJNXMNHUFRBC-JOCHJYFZSA-N 499.618 7.041 0 40 JKAB CN(Cc1nc2ccccc2s1)C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 10286710 WVQLOIJNEWXROB-UHFFFAOYSA-N 486.018 5.047 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc1OC 12194357 LXMAMSBNZCFJLB-WXVAWEFUSA-N 462.615 6.958 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccc(F)cc4)c(N)c23)cc1 12249998 TUGMPSJYIPTIPK-UHFFFAOYSA-N 453.542 6.912 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2OC)cc1 12478510 BPZSZTQIYQQODC-VWLOTQADSA-N 462.546 5.134 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)[C@@H](C)c3nc4ccccc4s3)c2)cc1 12605483 FFRGFQIEIXHTJR-KRWDZBQOSA-N 465.600 5.239 0 40 JKAB COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C3N(Cc4ccccc4)c4ccccc4N32)cc1 12612074 RJOJLTIJLFTDPA-SSEXGKCCSA-N 497.602 6.807 0 40 JKAB O=C(c1cccc(Cl)c1)N(Cc1ccc(Cl)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12645530 HDVMFBBXMMXTPU-UHFFFAOYSA-N 481.335 5.406 0 40 JKAB COc1ccc([C@@H]2CCCN2C(=O)c2cc(OC)c(OC)cc2NC(=O)C2CCCCC2)cc1OC 12728690 NWJJLLKIFZMILT-QFIPXVFZSA-N 496.604 5.217 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)ccc1OC(F)F 12768923 SGTWDMGUBRDPCQ-WEVVVXLNSA-N 467.494 5.231 0 40 JKAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccco2)cc1 12819286 NKNOJAZTZSVRLT-SFHVURJKSA-N 474.586 5.544 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 13042433 JZVIKPFGPYIILH-UHFFFAOYSA-N 471.888 5.092 0 40 JKAB Cc1cccc(Nc2nnc(S[C@@H](C)c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)s2)c1 13139528 WAXCIOIHTNHCDV-OLZOCXBDSA-N 469.661 5.866 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 13496637 MZWUJVXEXZTJJQ-HHHXNRCGSA-N 454.595 5.690 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)c(OC)c1 13498259 VCKWWOAVLHMCQY-HHHXNRCGSA-N 492.641 5.450 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1ccc(Cl)cn1 13526327 NGXYYUGGXISZJW-MRXNPFEDSA-N 492.020 5.744 0 40 JKAB Cc1ccc(-n2c(/C=C/c3ccccc3C)nc3ccc(I)cc3c2=O)cc1 13564518 VKOGAAJDRPTTEO-NTEUORMPSA-N 478.333 5.778 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(C)cc1 13712935 HCTXSTUVPAZHPI-DNQXCXABSA-N 456.546 6.007 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2CC)cc1 13805227 XQCXFFDMBQQMGT-GOSISDBHSA-N 450.652 6.507 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccccc1C 14081765 CRRVVNJSKDKMIK-UHFFFAOYSA-N 470.023 5.781 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)c(O)c2)cc1 14270184 GAOTTZRLXDZWOP-IZZDOVSWSA-N 473.554 5.352 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3n2)cc1 14278455 MREACNNYKOQHSA-UHFFFAOYSA-N 491.378 7.110 0 40 JKAB COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@@H]4c3ccc(C(F)(F)F)cc3)sc2c1 15086042 GTNMODCMOWGXQK-LJQANCHMSA-N 490.532 5.593 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccccc2Cl)cc1 16035480 QUUFQNCXUJMOIT-IRXDYDNUSA-N 471.026 5.478 0 40 JKAB CCCC[C@](CC)(CCCNC(=O)Nc1ccc(Cl)cc1)CNC(=O)Nc1ccc(Cl)cc1 16637595 UOYHZXGKTHHPKE-RUZDIDTESA-N 493.479 7.303 0 40 JKAB COc1ccc(-c2cc(O)nc(SCc3nc(-c4cccc(OC)c4OC)oc3C)n2)cc1 16840814 GNWKVVFZJANKEX-UHFFFAOYSA-N 465.531 5.131 0 40 JKAB CCCCCn1c(SCc2nc(-c3ccc(OCC)cc3)no2)nc2ccsc2c1=O 16845770 TWTRXQWTEZUQHM-UHFFFAOYSA-N 456.593 5.389 0 40 JKAB Brc1ccc(N2C(c3ccccc3)=NN(c3ccccc3)[C@H]2c2ccc3c(c2)OCO3)cc1 19117369 IERRSVDKEIOZPT-MHZLTWQESA-N 498.380 6.565 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20011499 YISXQANBFQYMFL-OAQYLSRUSA-N 482.671 5.094 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C(C)C)cc2)c(OC)c1 20104089 JGDAAPRBZWJTLH-SFHVURJKSA-N 498.601 5.034 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)C(C)(C)Oc3ccc(Br)cc3)sc2c1 20411526 DILNCCWWLVCZPC-UHFFFAOYSA-N 491.407 5.812 0 40 JKAB CCc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1 20448504 CLAOOCQAKNTUCP-MRXNPFEDSA-N 454.979 5.295 0 40 JKAB COC(=O)c1cc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)ccc1Cl 20459344 HSWQYAFRMATLJR-UHFFFAOYSA-N 493.368 5.142 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1)c1ccccc1 20460829 YABPXYWQEHMASY-VWLOTQADSA-N 450.604 5.151 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1 20610609 IGBRCLXCGOBPRP-DTQAZKPQSA-N 482.971 7.109 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(Br)cc4)cc3n2)cc1Cl 20610728 PMDQJUBETMOJNY-UHFFFAOYSA-N 457.715 5.097 0 40 JKAB CCc1ccc2c(c1)c(=O)c(-c1nc(-c3ccc(C)cc3)no1)cn2Cc1cccc(C(F)(F)F)c1 20848836 YYFULJHKRKKYJV-UHFFFAOYSA-N 489.497 6.656 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc1Cl 21595951 RRDOTDARMBDOTM-UHFFFAOYSA-N 465.402 6.387 0 40 JKAB CC(C)c1cc(C(C)C)c(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)no2)c(C(C)C)c1 22255284 WDHSOJCOBTUENO-UHFFFAOYSA-N 455.624 5.928 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2cccc(Cl)c2)cc1 22320478 XSWGMVHSLRLPNI-DEOSSOPVSA-N 469.006 5.038 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c2)cc1 22515493 DDNUXSBEBHFKJA-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccccc3C(F)(F)F)o2)cc1Cl 22574591 SJNVCXNWYFZEES-PKNBQFBNSA-N 464.896 6.454 0 40 JKAB CCCOc1ccc(C(=O)N(Cc2c(Cl)cccc2Cl)c2ccc(C(=O)OCC)cc2)cc1 22743706 CLDSDEUQRFWTOJ-UHFFFAOYSA-N 486.395 6.806 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCCCCCC2)cc1 25392280 YJGBVQZHDKGUNM-NDEPHWFRSA-N 455.602 5.792 0 40 JKAB Cc1c(C=O)c2ccccc2n1CC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 32124624 WKURUIDDTOJRBK-UHFFFAOYSA-N 485.609 5.271 0 40 JKAB CN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(F)c1)C(c1ccc(C(C)(C)C)cc1)=N2 35397151 UZGZQYRYEDCRDA-UHFFFAOYSA-N 466.626 5.118 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(F)cc2C)nc2c(-c3ccccc3)csc2c1=O 38486779 YLZPXOYDCZUITM-UHFFFAOYSA-N 453.564 5.323 0 40 JKAB CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(Cc3ccc(Cl)cc3)c12 39556584 UMOAQNVLMPOMRN-IWIPYMOSSA-N 472.013 6.168 0 40 JKAB COc1cccc(CN(C(=O)COc2ccc(NC(C)=O)cc2)C23CC4CC(CC(C4)C2)C3)c1 40159899 WCWSKVNBXYDWOV-UHFFFAOYSA-N 462.590 5.030 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2ccc(OC(F)F)cc2)cc1 44088101 NHCUIZZWQYGXSD-UHFFFAOYSA-N 465.525 6.180 0 40 JKAB Cc1ccc2nc(C)c(C3=NN(C(=O)C(C)C)[C@@H](c4ccccc4C)C3)c(-c3ccccc3)c2c1 46085315 VTQBGVPZEJRYPX-MUUNZHRXSA-N 461.609 7.161 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641715 CGIVCAUWNWZGMU-MHZLTWQESA-N 484.648 5.790 0 40 JKAB CCCCOc1ccc([C@](C)(O)[C@@H](CN2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1 58480185 LYPBMNMXFVRGJH-KYJUHHDHSA-N 476.636 5.818 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Br)c1)C1c3ccccc3C2(Cl)c2ccccc21 59418727 ZZUKYHUZOJKSIT-ISQHLFTMSA-N 464.746 5.196 0 40 JKAB CCCN(C(=O)Cc1csc(COc2ccc(Cl)cc2)n1)[C@@H](C)C(=O)Nc1ccccc1 60331236 NKKQBHLKBQGEDR-KRWDZBQOSA-N 472.010 5.184 0 40 JKAB COc1cc(OC)c(NC(=O)c2scc(-c3ccc(F)cc3)c2-n2cccc2)cc1Cl 64472674 OTECILWCGXSZPV-UHFFFAOYSA-N 456.926 6.268 0 40 JKAB CN(C)CCCN(C(=O)Cc1csc(-c2ccco2)n1)C(c1ccccc1)c1ccccc1 65567109 MGLUNRQMCKJRDM-UHFFFAOYSA-N 459.615 5.516 0 40 JKAB Cc1cnn([C@H](C)[C@@H](C)N(Cc2nc(-c3ccco3)oc2C)Cc2nc(-c3ccco3)oc2C)c1 69659391 DHRBIJQSLQMFJV-QZTJIDSGSA-N 475.549 5.956 0 40 JKAB C[C@H](CCC(=O)Nc1ccccn1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 70666119 GOJBEOINRRYZJJ-NQYFBEISSA-N 468.682 5.427 0 40 JKAB biogenic CCOc1ccc([C@H]2CC(c3c(C)nc4ccccc4c3-c3ccc(C)cc3)=NN2C(=O)COC)cc1 95946309 SPUMGHDOAIKBJD-MUUNZHRXSA-N 493.607 6.241 0 40 JKAB Cc1ccc([C@H]2C3=C(O)C[C@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)cc1 100426001 WOKLPIVXNLDIIP-IPBJYNAHSA-N 494.591 6.718 0 40 JKAB O=C(Nc1ccc(C23C[C@@H]4C[C@H](CC(c5ccccc5)(C4)C2)C3)cc1)C(c1ccccc1)c1ccccc1 100484354 BMHWGXOGXJRLOP-UBUDMXSZSA-N 497.682 8.247 0 40 JKAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 104748237 MFEACPAEXDUKQS-OGNFBWPZSA-N 487.735 5.873 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)N1Cc1ccc(Br)cc1 106723593 VYZWPIPDIYXCPW-ODLFYWEKSA-N 458.308 6.085 0 40 JKAB Cn1ccc2cc(NC(=O)C3(N(Cc4cccnc4)C(=O)Cc4ccccc4)CCCCC3)ccc21 108849219 XCHJKYYIKRYUFJ-UHFFFAOYSA-N 480.612 5.486 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 108952524 IXANCUALGUNLNW-QHCPKHFHSA-N 450.560 5.350 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccc(OC)cc1 111454353 NHQPPDGVAYJTOL-STZFKDTASA-N 477.900 5.311 0 40 JKAB CCc1ccc(N(CC(=O)N[C@@H](CC)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)cc1 223045352 DGMSUSQIDWMXLY-NDEPHWFRSA-N 490.669 5.591 0 40 JKAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1 223116597 YPJPHAKOIPYKJE-DHIUTWEWSA-N 491.569 5.043 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 223234591 PWQPNXUEIBMQGJ-GOSISDBHSA-N 481.489 6.199 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 223241668 MYTGKNBWYXQEDM-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223244643 JHGQKYAWBIJBST-DHIUTWEWSA-N 455.027 5.228 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 223362778 MDIYFFNCOGUQCP-AREMUKBSSA-N 463.021 5.276 0 40 JKAB CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223392124 MPWPAPGWORIXMB-HHHXNRCGSA-N 495.019 5.196 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 223403972 TXTAVHGPOSCXJR-HXUWFJFHSA-N 469.840 5.911 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 223494675 YKCFMNLOCQPGQY-FQEVSTJZSA-N 469.840 5.911 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)ccc1C 223585038 CVZZCGCHIKGNRL-LXFBAYGMSA-N 491.075 6.054 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 223831967 CSJHGEDFLAOTLS-KRWDZBQOSA-N 479.473 5.703 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223930097 SJGRHCGAMHLJRW-GOSISDBHSA-N 491.459 5.972 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 223948046 RXJMPXRKZOKOIQ-DEOSSOPVSA-N 456.652 5.210 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccc(Cl)c(C)c3)c2)cc1 224207735 AOMWGLYVFNTMAK-UHFFFAOYSA-N 453.922 5.665 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)c1 224244997 POXGRFWVULQABA-BJKOFHAPSA-N 454.555 5.056 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)cc1C(=O)N1CCCCC1 224322363 BGLCDNGBZNJIQB-UHFFFAOYSA-N 466.628 5.087 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 224353250 HUTYPICTCQLLHF-IZLXSDGUSA-N 466.654 6.537 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224372282 RLJVYYCQQPMSJW-IBGZPJMESA-N 491.503 6.413 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n(-c2cccc(Cl)c2)c1C 224390586 WSPSPBXPBXJZES-UIOOFZCWSA-N 491.035 6.767 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)c1C 224421092 FACXZCGYRJZHQT-SFHVURJKSA-N 465.421 5.179 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 224423950 GGJFMKULMGAEBY-DHIUTWEWSA-N 471.586 5.798 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224425205 ZFTVDYMPVPNHQC-SANMLTNESA-N 492.660 5.781 0 40 JKAB CCCC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224519924 PUEWEPPCACINQZ-NRFANRHFSA-N 459.428 5.104 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224545963 SJVQDRTUOZOOKH-MUUNZHRXSA-N 456.630 5.788 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1ccc(C)c(C)c1 224624921 KUMZYTUJQBIVQX-UHFFFAOYSA-N 474.601 5.252 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224737682 AVWLUTYDHOOGMN-AREMUKBSSA-N 460.643 5.252 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 224801251 QYUGSDYOQQHWHM-HSZRJFAPSA-N 495.516 6.196 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 224821768 FRRCTVQGVBZTQO-KRWDZBQOSA-N 495.035 5.718 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224831603 QQUPEWWAHUZFEJ-GOSISDBHSA-N 487.021 5.050 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 224870193 LTELFMXVARYQGK-HSZRJFAPSA-N 493.475 5.877 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)ccc1F 224908064 REEFFPTYEVANOC-DNQXCXABSA-N 472.545 5.195 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1Cl 224951205 ODMUDMWSEIGFSU-GOTSBHOMSA-N 461.978 5.106 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 224963599 ATLKYZOIMQESFG-HHHXNRCGSA-N 493.022 5.721 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 225048699 FHLLCYNEUKZTSD-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)cc1 225166714 FTXILENXILPGGI-OAQYLSRUSA-N 454.586 5.159 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1 225567459 VQNHVWLYNGBMEN-VSGBNLITSA-N 495.652 5.490 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225633609 GBXBWOXSXRWWLT-DFHRPNOPSA-N 491.075 6.584 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)c1 225633677 LULHBEBPXXOIFO-LOSJGSFVSA-N 461.635 5.082 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 225709381 FPSRVLXODAMCQG-FQEVSTJZSA-N 495.461 5.724 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3cc(C)ccc3c2-c2ccccc2)C[C@@H]1c1ccc2nccnc2c1 226781399 NLTDDYMPEGKFBX-MUUNZHRXSA-N 471.564 6.159 0 40 JKAB CC[C@@H](C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)C1)c1ccccc1 257272507 NCQMIAIGJIVOLD-PPTMTGTBSA-N 498.667 5.917 0 40 JKAB C[C@@H]1[C@H]2[C@@H]3CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 407947173 TYXBDWQIJIOJKW-WFDKARIUSA-N 490.725 5.113 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccccc1C(F)F 408543391 ORCFOJGVWQGNHY-UHFFFAOYSA-N 452.486 5.308 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1cccc(C(F)(F)F)c1 408600840 CTDUMQXAZKGEKB-UHFFFAOYSA-N 484.883 5.177 0 40 JKAB O=C(COC(=O)CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1ccc(Cl)cc1 408673120 YUOPPZSTKMRWGG-UHFFFAOYSA-N 477.266 5.303 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2c(C)cccc2Cl)nc1-c1cccc(Cl)c1 408696926 GHHKFLCIBGLHQO-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nn2-c2ccccc2C)c1 408697854 LXAAAKXCJDFGAB-UHFFFAOYSA-N 487.559 6.258 0 40 JKAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2cccc(Cl)c2)c1 408699310 WDBHNFFXVBFTCB-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Br)cc4)cc3)C(=O)O2)cc1 408737502 SSIUBTFDFMAPLS-STZFKDTASA-N 462.299 5.321 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(F)cc3)n(-c3ccc(F)cc3)c(=O)c2c1C 409110031 PYFBMRLPCZAZEY-UHFFFAOYSA-N 485.581 5.717 0 40 JKAB CCCc1sc2nc(SCCOc3ccccc3Cl)n(-c3ccccc3)c(=O)c2c1C 409112761 CWBNZVUOODPNHX-UHFFFAOYSA-N 471.047 6.533 0 40 JKAB CCCc1sc2nc(SCc3cccc(C)c3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409113985 HYPNZRXUTFMVOY-UHFFFAOYSA-N 450.629 6.317 0 40 JKAB CCc1ccc(NCc2cc(I)c(OCc3ccccc3F)c(OC)c2)cc1 409115177 JDAWVOCDHINSRA-UHFFFAOYSA-N 491.344 6.192 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409118741 UHKIJNNDQACRSW-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB CCOc1c(Br)cc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409141778 BPWPWEZFDRLWJO-MRXNPFEDSA-N 470.772 5.321 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O)Nc1ccc(Cl)cc1 409150967 FNZXSKWCKMMAGS-LPYMAVHISA-N 496.947 5.733 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(Cl)ccc4OC)o3)C2=O)cc1 409170242 UXGQMULQSFJBCC-CIAFOILYSA-N 498.944 5.292 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 409181855 FZRMCNBVXMKGOE-SANMLTNESA-N 495.918 5.922 0 40 JKAB CC(=O)Oc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccc(Cl)cc2)OC1=O 409189761 IHROGKZQCNHJJX-CHHVJCJISA-N 499.542 5.135 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C1=O 409238997 YEOFSZMMIRTSJZ-CPNJWEJPSA-N 462.365 5.101 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 409242655 SBEUDGDNBXBXEJ-SFHVURJKSA-N 456.995 5.259 0 40 JKAB Fc1ccccc1COc1c(Br)cc(-c2nc3ccccc3s2)cc1Br 409256335 NTSLCDFXNRKNHQ-UHFFFAOYSA-N 493.195 7.206 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)o2)cc1 409366900 WSWIPAIOCAOBIW-UHFFFAOYSA-N 476.396 5.321 0 40 JKAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC(c2cc3ccccc3c(Nc3nccs3)n2)CC1 585291248 AJOQJPRXZXCVNQ-CMDGGOBGSA-N 472.618 5.205 0 40 JKAB CN1CCCCCN(C(=O)c2ccccc2F)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561194 WKHTXZPRLXZAAN-HSZRJFAPSA-N 474.576 5.214 0 40 JKAB CCCc1cc(C(=O)N2CCC3(CC2)CO[C@@H]2c4cccc(OCC)c4OC(C)(C)[C@H]2C3)no1 2037844100 OHQUQKUPSLTCTF-NZQKXSOJSA-N 468.594 5.197 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCCn4ccc(C)n4)cc3)CC2)c1 2037926423 HVKNSNCXZSDZFM-NDEPHWFRSA-N 498.067 5.418 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C)cc2)cc1 649422 FIEXOLJORPPDKL-UHFFFAOYSA-N 474.586 5.284 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(C)cc3)cc12 844097 HYHKQKYKZVMFHC-UHFFFAOYSA-N 477.538 5.327 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1cc(Cl)c(Cl)cc1Cl 1224020 IMKYPENWOMIJPT-UHFFFAOYSA-N 494.791 5.672 0 40 JKAB CCCc1nc2sc3c(SCC(=O)Nc4ccc(OC)cc4)ncnc3c2c2c1CCCC2 1260256 JSZSSSJOIZWTME-UHFFFAOYSA-N 478.643 5.810 0 40 JKAB CCC(=O)Nc1ccc2oc(-c3cc(I)ccc3Br)nc2c1 1312185 DVKAFLLPALVHTQ-UHFFFAOYSA-N 471.092 5.210 0 40 JKAB Cc1ccc(CN(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2F)cc1 1332191 FIPBAOIDHDLRCF-RUZDIDTESA-N 472.495 5.086 0 40 JKAB COc1ccccc1NC(=O)N(CCc1ccccc1C)Cc1cc2ccc(C)cc2[nH]c1=O 1352857 UWIZHCVVQKMQDO-UHFFFAOYSA-N 455.558 5.430 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=O)c2ccc(OC)cc2)cc1 1359478 IHPDNCJYPMCWIW-UHFFFAOYSA-N 456.542 5.005 0 40 JKAB c1c2c(cc3c1OC1=C(CCCCCCCCCC1)C3)OC1=C(CCCCCCCCCC1)C2 1570283 QHRGXABAGCTRBH-UHFFFAOYSA-N 462.718 9.894 0 40 JKAB Cc1ccc(C(C)C)cc1OCCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1875128 OWRLILSMQNJMKR-UHFFFAOYSA-N 489.059 7.788 0 40 JKAB CC(=O)c1sc(NC(=O)COc2c(-c3ccc(C)cc3)oc3cc(C)ccc3c2=O)nc1C 1908021 IEBWDDDNRIMMMJ-UHFFFAOYSA-N 462.527 5.062 0 40 JKAB CCc1ccccc1NC(=O)c1ccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1 1953776 UCZCMEGOGATKNF-UHFFFAOYSA-N 451.954 5.065 0 40 JKAB O=C(Nc1cccc2ccccc12)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 2103218 IGFORHQPUBZCTM-UHFFFAOYSA-N 487.784 7.723 0 40 JKAB CSc1nc(SCc2ccc(Br)cc2)c2c3c(sc2n1)COC(C)(C)C3 2222157 RMOARJPKIWXSJV-UHFFFAOYSA-N 467.479 6.319 0 40 JKAB CSC1=NC2=NC3=C([C@@H](c4ccccc4)Oc4ccc(Cl)cc43)[C@@H](c3ccc(F)cc3)N2N1 2247930 OKPPEYCOABRHBF-DHIUTWEWSA-N 476.964 5.974 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCCCOc1ccccc1Cl 2252265 IHBIYAFUYFMBCQ-UHFFFAOYSA-N 467.396 7.010 0 40 JKAB Cc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1 2276177 ADJRMUBZKQVMRO-FQEVSTJZSA-N 474.695 7.199 0 40 JKAB Cc1nn([C@H]2CCOC(C)(C)C2)c2c1[C@H](c1ccc(Br)cc1)SCC(O)=N2 2398612 WNLTZARHVODBMJ-YJBOKZPZSA-N 450.402 5.508 0 40 JKAB O=C(CCc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@@H](c1ccc(Cl)cc1)N2 2416421 JGVXKMQCCDHDAF-XZOQPEGZSA-N 475.955 5.788 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cl 2444568 RTXSSYYHJPCHJQ-UHFFFAOYSA-N 491.971 6.641 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1 2620303 DBWHYQNCIJRXTL-GOSISDBHSA-N 450.567 6.359 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 3260648 MALFUBAAPYFXKY-INIZCTEOSA-N 465.402 5.974 0 40 JKAB CC(C)Cn1c(SCC(=O)NCc2ccccc2)nc2sc(-c3ccccc3)cc2c1=O 3305275 VEGZTZZOCUZUFR-UHFFFAOYSA-N 463.628 5.190 0 40 JKAB Cc1sc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)nc1-c1ccc(Br)cc1 3351638 JFSLZXSNIPHEOX-UHFFFAOYSA-N 492.826 5.683 0 40 JKAB Cc1cc(C(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c(C)n1C[C@H]1CCCO1 3355337 LMYOPIBHONKFKJ-OAHLLOKOSA-N 466.386 5.845 0 40 JKAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(Br)cc4)c(=O)n3n2)cc1 3649149 LYESXVXJKCILOI-HKWRFOASSA-N 484.419 5.087 0 40 JKAB COc1cc(CCNC(=O)Cc2ccc(OCc3ccccc3)cc2)ccc1OCc1ccccc1 3847365 ZDSILQMWZTUJBB-UHFFFAOYSA-N 481.592 5.755 0 40 JKAB biogenic O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2ccccc2)cc1 4109814 AYKZOXGSUXMZJO-UHFFFAOYSA-N 469.532 6.099 0 40 JKAB O=C(NCCCCCCCCNC(=O)c1cccc2ccccc12)c1cccc2ccccc12 5888466 LRAQTEGZWQCIKJ-UHFFFAOYSA-N 452.598 6.493 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 6860431 BHCLLKHMLFZAHH-UHFFFAOYSA-N 454.599 6.061 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)CCc4ccccc4)cc3)n2C)cc1 8445091 KTSZZWKNKWNHAX-UHFFFAOYSA-N 485.613 5.093 0 40 JKAB COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)nn(Cc4ccc(Cl)c(Cl)c4)c3C)noc1-2 8592937 IHIOFBHIKKMNEB-UHFFFAOYSA-N 497.382 5.870 0 40 JKAB aggregator CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)CC1=O 8606498 DVBNLJGMWOZULW-JOCHJYFZSA-N 497.639 6.332 0 40 JKAB CN(C(=O)CSc1nc2ccc(NC(=O)COc3ccc(F)cc3)cc2s1)c1ccccc1 8673790 WLDXLJMMCVVAKH-UHFFFAOYSA-N 481.574 5.208 0 40 JKAB O=C(Nc1ccccc1)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8758967 LOCAEGARXDLUHN-LJQANCHMSA-N 457.961 5.704 0 40 JKAB Nc1c(C(=O)N2CCC[C@H]2C(=O)O)sc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c12 8783401 IQSXVMNVKFKROT-IBGZPJMESA-N 461.518 5.041 0 40 JKAB biogenic,in-vitro CC(C)c1cccc(C(C)C)c1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1 8826461 KFXSBLVXWLJBPC-UHFFFAOYSA-N 475.680 5.234 0 40 JKAB O=C(Nc1cccc(NC(=S)NC(=O)c2ccccc2Br)c1)c1cc2ccccc2o1 8832736 NBXUJZXNJXOKCX-UHFFFAOYSA-N 494.370 5.574 0 40 JKAB COc1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)c3)nc2c1 8835378 VVYFSABAEGKRGO-UXBLZVDNSA-N 498.391 6.337 0 40 JKAB Brc1cccc(-c2nc3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1 8836493 XRNFGLKAKYYALH-UHFFFAOYSA-N 459.303 5.169 0 40 JKAB O=C1CS[C@H](c2ccc(-c3ccccc3Br)o2)N1CCCOCc1ccco1 8881237 BBLFGHFKOVEXEU-OAQYLSRUSA-N 462.365 5.483 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1 8893446 KCRODYDHAWJAAA-ZRDIBKRKSA-N 482.392 6.006 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1 8900954 BJFLOGYQZCAZDK-JXMROGBWSA-N 495.362 6.961 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)NC(c1ccccc1)c1ccccc1 8924154 SDEOIDYHIQCNMV-GOSISDBHSA-N 455.587 5.061 0 40 JKAB Brc1ccc(C2=NN(c3ccccc3)c3nc4c5ccccc5ccc4n3C2)cc1 8934446 MXIDKOCLIRKVMI-UHFFFAOYSA-N 453.343 6.508 0 40 JKAB CCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 8986991 ZFVFXQHKTDJNPH-UHFFFAOYSA-N 483.678 5.657 0 40 JKAB CCCCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2cccc(F)c2)c2ccccc21 9057260 QOCVKDPKGCYZLY-ZBLYBZFDSA-N 458.577 6.919 0 40 JKAB CCCOc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(F)cc2)cc1 9189701 MUEFJWSOJHMPJT-UHFFFAOYSA-N 497.617 5.723 0 40 JKAB CCn1c(S[C@H](C)c2nnc(-c3cccs3)o2)nnc1-c1ccc(Cl)cc1Cl 9254753 FTUTZLSVLRYIKZ-SNVBAGLBSA-N 452.392 6.237 0 40 JKAB COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc4ccccc4n32)cc1OC 9288546 BHDBCZLZQYBVCZ-RUZDIDTESA-N 454.530 5.290 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1 9308919 WUMQJFNRSSVLMX-UHFFFAOYSA-N 492.988 5.414 0 40 JKAB CCCN(C(=O)Nc1cc(OC)ccc1OC)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9607081 MHMHYVUHJSFDHH-UHFFFAOYSA-N 479.646 7.324 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)N(CC)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9607151 WHUFWTNRQVTYJQ-UHFFFAOYSA-N 477.630 7.093 0 40 JKAB Cc1ccc(NC(=O)CNc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc1 9908050 MJJLYWASPDFDQT-UHFFFAOYSA-N 453.550 5.335 0 40 JKAB CCc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 9969977 GGRXTYXVWANQHW-SANMLTNESA-N 471.597 5.314 0 40 JKAB COc1ccccc1-c1noc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)n1 10035691 LSBOWXWFJSPZBM-UHFFFAOYSA-N 493.951 6.078 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2C3=C(CCCC3)C(=O)N2[C@H](C)c2ccccc2)c1 10059335 ZVNVUQRPEPIRNG-PLTNMMHCSA-N 492.619 7.367 0 40 JKAB CCCC(=O)N1c2ccccc2[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C 10153254 GSRPUJVLDWRPKE-KBMIEXCESA-N 483.033 6.202 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1 10219094 KCMHYTFZPWXSGJ-UHFFFAOYSA-N 454.935 5.341 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc3ccccc23)cc1)c1cccc(Cl)c1Cl 10329189 GYMSTEDULQEPIH-UHFFFAOYSA-N 499.419 6.365 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3)N1CCc2ccccc21 10381716 YSCBLAQNWLWMKS-UHFFFAOYSA-N 494.041 5.271 0 40 JKAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 11012257 JTLZGWKPCNZJQW-LJQANCHMSA-N 487.581 5.303 0 40 JKAB O=C1[C@@H]2[C@H](c3ccc(Cl)cc3Cl)N[C@H](Cc3ccccc3)[C@@H]2C(=O)N1c1ccccc1 12376245 JZNSHSOKIWJMSS-LDVJMBRRSA-N 451.353 5.055 0 40 JKAB Cc1ccc(NC(=O)O[C@H](c2ccccc2)[C@@H](C)N(C)S(=O)(=O)c2ccc(C)cc2)cc1 12532791 QYWMLDNAFFMKFW-YKSBVNFPSA-N 452.576 5.302 0 40 JKAB O=C(CSc1ccc2ccccc2c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12563133 RPVQHVPLKJSYDZ-UHFFFAOYSA-N 452.623 5.866 0 40 JKAB C[C@@H](N[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc(-n2ccnc2)cc1 12629056 IDYLCVJGPIXJRR-OSPHWJPCSA-N 498.936 6.575 0 40 JKAB CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CC[C@@H](C)OC(=O)Nc1ccccc1 12657568 YELQRGZMVJTXOF-RSFGNVSYSA-N 451.695 8.929 0 40 JKAB biogenic C[C@H]1CCN(C(=O)CSc2nnc(-c3cccc(Br)c3)o2)c2ccccc2S1 12792585 MVEUCSPMMWCYSM-ZDUSSCGKSA-N 476.421 5.509 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)c1OC 13025926 NNOYWWUTIJBVOU-AREMUKBSSA-N 490.600 5.090 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc(C)ccc2C)cc1OC 13026444 UDDLMJQHQFTXOZ-AREMUKBSSA-N 476.573 5.361 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(Cc1cc(=O)oc3c(C)c(C)ccc13)CC2 13031832 BVJGPTDDQYYWMV-AREMUKBSSA-N 461.583 5.636 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13064577 HDEMIZDQEKEBLD-XMMPIXPASA-N 464.658 5.563 0 40 JKAB O=C(OC(c1nc2ccccc2s1)(c1nc2ccccc2s1)C(F)(F)F)c1ccncc1 13115525 BQCBWFCCJHOHOD-UHFFFAOYSA-N 471.485 5.964 0 40 JKAB O=C(CSc1nnc(NCc2ccco2)s1)N1c2ccccc2OC[C@@H]1c1ccccc1 13127944 VPOKIPHUAIZDDU-LJQANCHMSA-N 464.572 5.002 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3C3CC3)S[C@@H]2C(=O)c2ccc(C3CCCCC3)cc2)cc1 13145863 KFUVNEKDXHLNEZ-NOZRDPDXSA-N 474.630 5.854 0 40 JKAB COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)n2)cc1 13149971 UQYDNJFGWBIWGJ-LLVKDONJSA-N 473.530 5.001 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4ccco4)n3C3CCCCC3)n2)c(OC)c1 13164334 MQMWHCPIPHRNEJ-UHFFFAOYSA-N 467.551 5.403 0 40 JKAB CC(=O)n1cc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)c2ccccc21 13382012 YTFJCXDJMNUCHX-RSXGOPAZSA-N 459.908 6.336 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498160 MOGYYYQQYSGKQR-SANMLTNESA-N 464.606 5.567 0 40 JKAB Cc1cccc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 13500320 HSIALBKRIYVOAO-NDEPHWFRSA-N 492.627 5.271 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500328 HAIGSRVZBIWOKC-NDEPHWFRSA-N 498.675 6.036 0 40 JKAB CCOc1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(OC)cc2)cc1 13502346 JQIVKQFKMMDCST-HHHXNRCGSA-N 487.600 5.326 0 40 JKAB Cc1cc(C)cc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)c1 13632626 ZEUFXMZDOUTFJF-QFIPXVFZSA-N 478.658 5.674 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 13675714 ZXYXNLDKVLGNDH-UHFFFAOYSA-N 471.022 5.429 0 40 JKAB CCCC[C@H](CC)[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2ON1c1ccccc1 13776144 TUOGVVHZFULDKU-ZJQURUERSA-N 471.395 5.344 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 13841814 UTLMFZXZPDCICI-UHFFFAOYSA-N 492.215 5.739 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 14123302 LGESAWODQLODFR-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(Cl)c3)ccc2C)cc1 14155357 APVFSEUSCWICTB-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 14184782 KTQOECLLTAUYLJ-UHFFFAOYSA-N 488.661 5.215 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cccc2c(Cl)cccc12 14276325 XRYUZEFCUICBAC-UHFFFAOYSA-N 484.964 6.393 0 40 JKAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)NC12CC3CC(CC(C3)C1)C2 14360088 LVSKFIYHGXTWNG-CMDGGOBGSA-N 487.625 5.242 0 40 JKAB Fc1ccc(-n2c(SCc3nc(-c4cccc(Cl)c4)no3)nnc2-c2ccncc2)cc1 14678226 ALWFMYPIKKTNLA-UHFFFAOYSA-N 464.913 5.464 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1F 15783676 BABNRHBDUCMXIE-GOTSBHOMSA-N 486.572 5.177 0 40 JKAB CC(C)c1nnc(-c2cc3ccccc3n2CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)o1 15881546 KMRXXBCUUWMGQP-UHFFFAOYSA-N 462.859 6.126 0 40 JKAB CC[C@H]1CCCCN1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 15913802 OKRHRTJIQURGST-SFHVURJKSA-N 480.037 5.952 0 40 JKAB COc1cc(CNCc2ccc(C(=O)O)cc2)cc(Br)c1OCc1ccccc1 16195718 NEQYPSYCGFKJAM-UHFFFAOYSA-N 456.336 5.025 0 40 JKAB Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OCc3ccccc3Cl)cc1)C2=O 16266116 VISIPKXKUNMVEW-UHFFFAOYSA-N 456.885 5.354 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1 16323114 YZGVXIXPXWPWRN-UHFFFAOYSA-N 481.980 6.712 0 40 JKAB O=C(CSc1nc2c(c(-c3cccs3)n1)CCCC2)Nc1cc(Cl)cc(Cl)c1 16430694 KWEQQOHVQPQZLZ-UHFFFAOYSA-N 450.416 6.122 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(OCc5ccccc5)cc4)c3)nc2c1 16610843 PSHGKFDLLMMGIC-NRFANRHFSA-N 476.576 7.840 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)cc4)c3)nc2c1 16611136 PWJMBXNDMJSTOV-MRXNPFEDSA-N 459.571 6.144 0 40 JKAB CCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3CCC(C)C)n2)cc1 16845793 YCXCUSLPJRBFDZ-UHFFFAOYSA-N 456.593 5.245 0 40 JKAB CC1=C(C(=O)OC(C)(C)C)C(c2ccc(Cl)c(Cl)c2)C(C(=O)OC(C)(C)C)=C(C)N1 19594043 FTXNHAYDSQDWHM-UHFFFAOYSA-N 454.394 5.912 0 40 JKAB Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccc(C)c(Br)c3)o2)c1 20197000 RJDRAUZNVWTOCH-UHFFFAOYSA-N 462.369 5.067 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 20481997 CAJRBWLGWSEAFV-DEOSSOPVSA-N 495.000 6.090 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](CC(C)C)c3ccccc3)ccc2C)c1 20493020 FABHJERAHZMMOW-VWLOTQADSA-N 464.631 5.930 0 40 JKAB O=C1C[C@@H](c2cccc(Cl)c2)Cc2nc3nc(SCc4cccc(Cl)c4)nn3cc21 20796327 KXXYJOTUGGSLFW-HNNXBMFYSA-N 455.370 5.636 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 21580626 FHFMFOWAARJPPN-NTCAYCPXSA-N 469.928 6.804 0 40 JKAB CCCCn1nnnc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 22109553 ICHATOSWENCKBM-UHFFFAOYSA-N 480.794 5.089 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 22429069 TTZONGWQQZCWKG-UHFFFAOYSA-N 495.453 5.939 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccccc2C)cc1 22430156 UVYANQNEDWDMIQ-VWLOTQADSA-N 464.631 5.402 0 40 JKAB Clc1c(-c2cccc(Br)c2)nn(C2CCCC2)c1-c1cccc(Br)c1 22717435 ZHWSIWPPORDLMA-UHFFFAOYSA-N 480.631 7.511 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)c2ccccc21 25424832 VYIDDBXIOSWNNA-UHFFFAOYSA-N 460.908 6.888 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CN[C@H](C)c1ccccc1 28296675 AADVVCGTHFIIKX-VAVYLYDRSA-N 474.648 7.304 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(O[C@H](C)CC)c2)cc1OC 32115429 OKISTCPTVQYIRH-MRXNPFEDSA-N 457.596 5.128 0 40 JKAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2ccccc2CN(C)C2CCCCC2)s1 32900657 ULYSWJFZUIGXDU-UHFFFAOYSA-N 451.611 6.203 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2s1)Nc1ccccc1F 33018391 GWWJTAYBXSASDD-UHFFFAOYSA-N 488.516 6.088 0 40 JKAB CCCCCCOc1ccc(Cl)cc1/C=C1/C(=O)N(c2cccc(Cl)c2)C(=O)N=C1O 34794744 MNPIUSJWQICRSQ-CPNJWEJPSA-N 461.345 6.459 0 40 JKAB COc1ccc(-c2c(-c3ccc(N)cc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC 41107672 WIYUGCHOHJBWOO-UHFFFAOYSA-N 454.526 6.043 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1ccc(Cl)cc1 57487967 DPMWKEAFYWZOTM-UHFFFAOYSA-N 462.383 5.485 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)Nc1cccc(Cl)c1 57489081 QXMMMZPEMSUIDG-UHFFFAOYSA-N 462.021 5.146 0 40 JKAB C=CC(=O)NCc1ccc(C(=O)N(CCc2ccccc2)c2nc(-c3ccccc3)cs2)cc1 59936325 GDAINEKXRLMJOL-UHFFFAOYSA-N 467.594 5.502 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N[C@H](c3ccccc3)c3nnc(C)n3C)cc12 62625824 LMIIYYACCINDNS-JOCHJYFZSA-N 491.020 5.064 0 40 JKAB Fc1ccccc1N1CCN(c2nc3c(-c4cccc(Cl)c4)nnn3c3ccccc23)CC1 67262733 PJZINCNOEKCQOF-UHFFFAOYSA-N 458.928 5.064 0 40 JKAB CC[C@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72215132 QTNZALPHFGRRKU-UGKGYDQZSA-N 473.639 5.456 0 40 JKAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)C3)cc2n1 72341328 LNZHMARXVGPKCZ-QGZVFWFLSA-N 492.501 5.795 0 40 JKAB COc1ccc2cc([C@H]3CC(c4cccc(C)c4)=NN3C(=O)c3ccccc3)c(Cl)nc2c1 89669226 BHZIDWXCJCAYNK-RUZDIDTESA-N 455.945 6.197 0 40 JKAB O=C(Nc1nnc(CCCCCc2nnc(NC(=O)C3CCCCC3)s2)s1)C1CCCCC1 95116115 PATMHEUUHUELHN-UHFFFAOYSA-N 490.699 5.383 0 40 JKAB CCN(CC)c1ccc([C@H]2CC3=Nc4ccccc4N[C@H](c4ccc(F)cc4)C3=C(O)C2)cc1 100425483 NOLRJCSKJIXVGV-KCWXNJEJSA-N 455.577 7.301 0 40 JKAB O=C(/C=C/c1ccccc1Cl)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C=C(c1ccccc1)N2 101007115 FIIYINAFQXPDIA-MEWQITQSSA-N 471.923 5.779 0 40 JKAB C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N1CCCCCC1 102380608 MMKJGTBEOOCNFR-IVAOSVALSA-N 486.657 5.488 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc(Cl)c3)C2=O)cc1 102734248 BLEWUOTVXDZSIJ-KMDXXIMOSA-N 462.933 5.180 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 105095105 XIRZLUKKAOAVTF-JZKJUIAGSA-N 472.371 6.417 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC 107813113 GLNKCVMKEKGECS-LPXFMOJISA-N 492.956 5.340 0 40 JKAB C[C@@H](NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)[C@@H]1C[C@H]2CC[C@H]1C2 108839451 XGUCSWIMCGMIPP-YLAKUSLOSA-N 485.719 5.485 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](NCc4ccccc4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 118936231 ALSFRXSQNURIJU-YCMVDDGMSA-N 475.805 8.876 0 40 JKAB Cc1c(NC(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)ccc(Br)c1Cl 138990162 OJQJWHAISRPRKI-UHFFFAOYSA-N 474.738 5.999 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)N1Cc1ccccc1 214041421 ZMKPEFAJLKARAM-WSDLNYQXSA-N 470.377 6.809 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2Cl)C1=O 214397334 OCOGDDFJQDEVHH-CIAFOILYSA-N 458.366 6.782 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222546683 KQAVFGLDEGRAJK-NDEPHWFRSA-N 472.629 5.095 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 222734692 FCHZAJRFOWKUAE-FQEVSTJZSA-N 455.813 5.521 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 223070181 BJIAFPAGJJTHSY-RTWAWAEBSA-N 472.408 5.113 0 40 JKAB O=C(NCc1ccccn1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223072015 WUGRESPMVFAITL-NDEPHWFRSA-N 498.026 5.234 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 223404308 RYCTYQRERHXECZ-RUZDIDTESA-N 499.051 5.489 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)cc1 223414305 RCXOUFKHISKQQH-UIOOFZCWSA-N 470.598 5.062 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223436956 GRUWEMOHHQJIJM-JWQCQUIFSA-N 476.001 6.176 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1nnc(SCc2ccccc2)s1 223860350 OXGIZUBSLZVVJA-UHFFFAOYSA-N 456.445 6.009 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 223917901 MRVLHBIEYSTCHP-INIZCTEOSA-N 453.435 5.088 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 223980022 VMSIVHOYKLRAEI-MHZLTWQESA-N 474.670 5.644 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)c2C)cc1 224081679 GTVMGIUMHSKJOX-UHFFFAOYSA-N 480.630 5.211 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(F)cccc1Cl)[C@H](C)C(=O)NCC(C)C 224114710 MOMFDILONSUONS-GOSISDBHSA-N 465.034 5.210 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 224199358 WWOSIANDQXHBPG-RUZDIDTESA-N 499.438 5.539 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)c1 224313933 FXASMIFRFFOEEG-RPWUZVMVSA-N 460.006 5.715 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 224317133 RYWFMIZPYZTHKM-JWQCQUIFSA-N 494.447 7.442 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 224396523 PQLFFPROPDLIJH-FQEVSTJZSA-N 453.435 5.419 0 40 JKAB COc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NCC(C)C)c1 224445672 LQUBUDNZMIDGHF-HSZRJFAPSA-N 472.629 5.407 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccn2)N1c1ccc(Br)cc1 224484855 OFZIVJDIJQXLIY-FGZHOGPDSA-N 476.403 5.207 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccc(Cl)c(C)c3)c2)cc1 224545717 USTFTCMARQMQDZ-UHFFFAOYSA-N 467.949 6.055 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)c(C)c1 224601545 LWMFPZOWAFILEB-NDEPHWFRSA-N 472.629 5.021 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1Cl 224900925 BVTOQTOMVCDZLH-UHFFFAOYSA-N 484.021 5.083 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)ccc1F 224909630 KHXFEQGHWXZMFD-DNQXCXABSA-N 461.587 6.450 0 40 JKAB Cc1cc(Nc2ccc(F)cc2)nc(NC(=S)NCCNc2ccnc3cc(Cl)ccc23)n1 225228358 ITNWMPVJRBTRGU-UHFFFAOYSA-N 481.988 5.268 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1 225306337 XRNVESCRHXTRNI-LJAQVGFWSA-N 486.656 5.547 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)n1-c1cccnc1 225366230 YYCJUSUWOBVKAG-WUFINQPMSA-N 495.652 6.074 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2ccco2)N1c1ccc(OC2CCCC2)cc1 225366706 UQYRJCXAAORWCZ-SXOMAYOGSA-N 484.625 6.023 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 225432068 ABOBYRISAZILRL-SANMLTNESA-N 497.466 6.092 0 40 JKAB Cc1ccc([C@@H](NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c2ccccc2)cc1 225560027 VEJHRIXONYIONP-MHZLTWQESA-N 464.631 5.064 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)c1 225627327 XBULZDQPXYXTSA-SVBPBHIXSA-N 499.640 5.143 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 225693500 OJFPZFZISPMDAG-ZHRRBRCNSA-N 499.479 6.088 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(-c2ccccc2)c1 225696125 OQANQISJONQKSC-SXOMAYOGSA-N 481.625 5.182 0 40 JKAB Cc1ccccc1-c1noc(CNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)n1 225829201 KYELIZZXFJNIOD-UHFFFAOYSA-N 484.625 6.060 0 40 JKAB CC(C)c1nc(Cc2ccc(NC(=O)[C@H]3CCCN(Cc4c(Cl)cccc4Cl)C3)cc2)no1 225910947 MZHAKYMXADQSFF-SFHVURJKSA-N 487.431 5.941 0 40 JKAB CN1CCN(CC(=O)N(c2ccccc2)c2ccccc2)C[C@@H](Cc2cccc3cccnc23)C1 257287287 PPHUOBPKQMZNMC-DEOSSOPVSA-N 464.613 5.006 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c1 260808042 FAOFIHNGZZVXRO-JOCHJYFZSA-N 464.631 5.377 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(C)c4C)C3=O)cc2)cc1 408526408 BDCOEUMQSFPXNV-IWIPYMOSSA-N 488.634 6.438 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1NC(=O)c1ccc(Cl)cc1 408551201 JJNVZQGMWFGRAN-UHFFFAOYSA-N 458.967 5.525 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1C(=O)N1CCCCCC1 408565933 MFUKXOPADRWLFQ-UHFFFAOYSA-N 451.419 5.882 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408610749 VOXSWANEOIMNIQ-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB COc1cc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c(OC)cc1Cl 408613279 WCIVVDSZHFKWRO-SANMLTNESA-N 497.016 5.426 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2c(Cl)cccc2Cl)c2ccc(OC)cc2OC)cc1 408627934 RRDSXPOVEYVDGK-UHFFFAOYSA-N 482.385 5.415 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(Br)cc4)C3)cc2)cc1 408638646 CXTHMHXHLZGYFQ-KRWDZBQOSA-N 465.347 5.541 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1 408643856 CKAUPKZZIWUNNG-HXUWFJFHSA-N 490.556 5.017 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2c(C)cccc2C)cc1 408644795 IBOSYQXWSKDHTF-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1 408665528 MIJWAXIBLIISNJ-YBGOQADZSA-N 465.590 5.717 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 408706142 VZPRNBGUKRDING-UHFFFAOYSA-N 474.582 5.747 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)ccc1OCc1cccc2ccccc12 408806161 MCMIEQPIMKGEMH-UHFFFAOYSA-N 485.560 6.329 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccccc2OCc2cccc(Cl)c2)S1 408819338 RITNNTOOCGWEKX-UHFFFAOYSA-N 486.400 6.344 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Oc3ccccc3/C=C3/N=C(/C=C/c4ccccc4)OC3=O)sc2c1 408842398 JUBQBDMFKXHCTO-VIQQRITCSA-N 499.975 7.092 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CSCc2ccccc2)cc1 408923169 UBPKUCNCGBDMOT-UHFFFAOYSA-N 476.494 7.090 0 40 JKAB CC1=C(C(N)=O)[C@H](c2cccc(Cl)c2Cl)NC(SCc2ccc(Cl)cc2Cl)=N1 408987150 DSPIBSYAWSTXKB-KRWDZBQOSA-N 475.228 5.993 0 40 JKAB CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 409004197 WWMGTOTVBOTWRV-RUZDIDTESA-N 495.616 5.570 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(OC)c2)C1=O 409063706 BFQQFBIARBDZAH-XKZIYDEJSA-N 499.947 6.316 0 40 JKAB CCOc1cc(OCC)c(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1Br 409126843 BTJGEESAKBKIHR-YBFXNURJSA-N 468.413 5.863 0 40 JKAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)C(C)C)cc1 409164135 CXFMNMORQATYSR-HSZRJFAPSA-N 479.650 5.105 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)o1 409165200 UQQUTOKAMZWPHJ-KEBDBYFISA-N 478.328 6.638 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 409171918 DNHRHXYWPIIPPZ-LJAQVGFWSA-N 492.962 6.974 0 40 JKAB S=C(c1ccc(OCc2cccc3ccccc23)c(Br)c1)N1CCc2ccccc2C1 409204402 GTDMIIXRAOXSLP-UHFFFAOYSA-N 488.450 6.915 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccccc1 409243109 YPLDPMFJTWITQZ-MRXNPFEDSA-N 477.413 5.604 0 40 JKAB CCc1cccc(C)c1NC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 409249153 SMJXEEXDVCLEAO-FQEVSTJZSA-N 450.604 5.168 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 409264722 PRQYPVMWMOJJJH-XMMPIXPASA-N 499.405 5.657 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)n2C)cc1 409343299 DXOWFALGHQFBES-UHFFFAOYSA-N 489.439 5.067 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccccc4)ccc3O2)cc1 585268103 VVPZXMKLFLZZCI-SSEXGKCCSA-N 471.597 5.863 0 40 JKAB CCN1CCCCCN(C(=O)c2ccc(Cl)cn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582610 AFUZUFJQXHMGRC-VWNXMTODSA-N 470.013 5.213 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)CCc3ccccc3)CC2)C1 643589545 ZREKCIWNBWVVMZ-UHFFFAOYSA-N 476.705 5.991 0 40 JKAB O=C(N[C@@H](Cc1ccc(C2CCCCC2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 1911925640 KKKFADWEFACSGP-NDEPHWFRSA-N 469.581 6.269 0 40 JKAB Cc1c(NC(=O)c2ccc(I)cc2)cccc1-c1nc2ncccc2o1 828027 NMGIQPRFZSPBQO-UHFFFAOYSA-N 455.255 5.055 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4)c(Cl)c3N2)cc1 866951 KYTLGBQNQYRXSM-CVEARBPZSA-N 485.293 6.111 0 40 JKAB Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C 879055 WZFLADMJKPEUKH-UHFFFAOYSA-N 463.553 5.822 0 40 JKAB CCc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 902491 AENNCZOYSORWCF-VWLOTQADSA-N 460.553 5.015 0 40 JKAB Cc1sc2nc(SCC(=O)N3CCCCC3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1 950098 SWWCTHCILNTHSM-UHFFFAOYSA-N 475.639 5.527 0 40 JKAB COc1ccc2c(c1)c(CC(=O)N[C@@H](C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 969392 OJLHSPQQDBREDW-KRWDZBQOSA-N 460.961 5.720 0 40 JKAB biogenic,in-vitro Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3sc4c(c3c2=O)CCCC4)cc1 2074025 OJPRJJGKOANATB-UHFFFAOYSA-N 475.639 5.674 0 40 JKAB Cc1c(C)c2ccc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)c3ccccc3)c(C)c2oc1=O 2093719 TYVFPZCVXVUMMH-DEOSSOPVSA-N 471.509 5.291 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)c2csc(C)c2C)sc(C)c1-c1ccc(C(C)(C)C)cc1 2108723 GDFVMHPFAWECAE-UHFFFAOYSA-N 455.645 7.128 0 40 JKAB CCOc1ccc(-c2nc(C(=O)NCc3ccccc3OC)cc3c2[nH]c2ccccc23)cc1OC 2114724 OSOWSOGHNUXVJD-UHFFFAOYSA-N 481.552 5.729 0 40 JKAB biogenic Cc1c(OCc2c(Cl)cccc2Cl)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 2159409 YFQZSWBZGFZZCW-UHFFFAOYSA-N 479.315 6.761 0 40 JKAB biogenic COc1ccc(NC(=O)Cc2c(Sc3ccccc3)c3ccccc3n2Cc2ccccc2)cc1 2202921 BKDIELWMMVMBRT-UHFFFAOYSA-N 478.617 7.031 0 40 JKAB Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1Cc1ccccc1Cl 2214722 RKTHWPUJOTUCLT-UHFFFAOYSA-N 483.380 5.355 0 40 JKAB COc1ccc([C@@H]2NC(=O)c3cnn(-c4ccccc4)c3N2)cc1COc1ccc(F)c(Cl)c1 2224341 OSWNJVVECBMGFA-QHCPKHFHSA-N 478.911 5.107 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(F)cc4)N2N1)[C@@H](c1ccccc1)Oc1ccc(Cl)cc13 2247929 OKPPEYCOABRHBF-XZOQPEGZSA-N 476.964 5.974 0 40 JKAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nc2ccccc2c1=O 2634375 WIDPRCUUDWFFHK-UHFFFAOYSA-N 497.523 5.117 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)c1 2720861 PDBWFFQAFFNJJL-UHFFFAOYSA-N 472.545 5.354 0 40 JKAB aggregator CCOC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc2c1CC[C@@H](C)C2 2754346 AFEJMKGLBRNCFG-UZUQRXQVSA-N 465.640 6.522 0 40 JKAB COc1ccc(-n2nc3c(c2NC(=O)C2(c4ccc(Cl)cc4)CCCC2)CSC3)cc1 3008293 FPQVRJNNNXWHMH-UHFFFAOYSA-N 453.995 5.732 0 40 JKAB Cc1oc(C(=O)Nc2ccccc2)cc1CSCc1cc(C(=O)Nc2ccccc2)oc1C 3146022 ZUASCPURGRIQEL-UHFFFAOYSA-N 460.555 6.427 0 40 JKAB S=C(Nc1ccc(Cl)cc1)Nc1ccccc1Sc1ncnc2sc3c(c12)CCCC3 3192709 WONWECGUPFOIIF-UHFFFAOYSA-N 483.087 7.184 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3226756 WHDCYJXQIVDYFK-UHFFFAOYSA-N 497.391 6.099 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)c3ccccc3n2)cc1 3235449 XXRDTDUQCJCHNM-UHFFFAOYSA-N 481.335 6.013 0 40 JKAB Cc1ccc2nc(NC(=O)[C@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc(Cl)cc3)sc2c1 3307222 MALJRILNYKBDDQ-OAQYLSRUSA-N 498.029 5.012 0 40 JKAB O=C(COC(=O)c1oc2ccccc2c1CSC1CCCCC1)N[C@@H]1CCCc2ccccc21 3314714 LEKSSWKXYYGUOU-XMMPIXPASA-N 477.626 6.349 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCc2ccc(Br)cc2F)cc1 3355725 YERPYJDPBFNVNX-UHFFFAOYSA-N 484.394 6.349 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)c2c[nH]c3ccccc23)cc1 3426373 RDXNOFLLEWXQAH-FMCGGJTJSA-N 495.560 5.565 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCCC1)Nc1ccc(Cl)cc1C(F)(F)F 3445248 CFPMRXYBXWQANR-UHFFFAOYSA-N 495.954 6.305 0 40 JKAB COCC(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C 3831125 HBNPJJILLOYFJU-URLMMPGGSA-N 495.639 5.271 0 40 JKAB biogenic,in-vitro COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 5221072 APODVSVTRILENH-ASOMFRTCSA-N 470.738 7.322 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N(c1ccccc1)c1ccccc1 6143469 IGCAFWFDZMAXGL-UHFFFAOYSA-N 469.591 6.109 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(c1c(C)n(C)c2ccccc12)c1c(C)n(C)c2ccccc12 8398033 RBUHSWZQVLBOHO-UHFFFAOYSA-N 493.054 7.615 0 40 JKAB COc1ccc(-c2c3c(nc4sc(C(=O)c5cccs5)c(N)c24)CC[C@H](C(C)(C)C)C3)cc1 8432496 SGDKKWNDMRPEJO-INIZCTEOSA-N 476.667 6.998 0 40 JKAB O=C(COc1ccccc1)Nc1ccc2nc(SCc3cccc(Br)c3)sc2c1 8438259 FMDBKMDEVOTLDN-UHFFFAOYSA-N 485.428 6.369 0 40 JKAB COc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1 8452680 FLTNPSWXMPWEEE-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB CC1(C)CC(=O)c2c(oc3c(Cl)cc(NS(=O)(=O)c4ccc(Br)cc4)cc23)C1 8606281 UNZSCPDLPUCXTQ-UHFFFAOYSA-N 482.783 5.805 0 40 JKAB Cc1ccc(N2C(=O)[C@](CCc3ccncc3)(Cc3cccc(Cl)c3Cl)C(=O)N=C2O)cc1 8682630 DNDZMWRVBNTQCC-RUZDIDTESA-N 482.367 5.346 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)C(=O)NCc1ccco1 8718584 JWRGWZVOARNGDH-OAHLLOKOSA-N 489.439 5.603 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)c3c[nH]c4ccccc34)nnc2[C@H](C)N2CCCCC2)cc1 8720416 WLKUTJXIGSRYSL-RBUKOAKNSA-N 489.645 5.668 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c(C)c1 8750178 RQQQHOKNBSNCTG-UHFFFAOYSA-N 478.017 5.754 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1 8773087 AHTBDFHCCSXSGJ-RQLXGMGSSA-N 490.559 6.165 0 40 JKAB Cn1nc(-c2ccccc2)c(COCc2c(Cl)cccc2Cl)c1Sc1ccc(Cl)cc1 8781711 YIFGGRXIFZSHRK-UHFFFAOYSA-N 489.855 7.915 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)ccc3o2)c1 8831149 JCIMUNPJWIYANF-UHFFFAOYSA-N 473.598 6.273 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1 8833367 JVIPKHPNTPSAQG-UHFFFAOYSA-N 479.005 6.189 0 40 JKAB CCOCN(C(=O)Cn1c(Cc2cccc3ccccc23)nc2ccccc21)c1c(C)cccc1CC 8860203 YAQZZSKONXTLBE-UHFFFAOYSA-N 491.635 6.678 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1Cc1ccc(F)cc1 8862328 CPRIPIDSMSGRQR-UHFFFAOYSA-N 465.506 5.046 0 40 JKAB COc1ccc(Br)cc1-c1nc(CSc2nnc(NC(C)C)s2)cs1 8882747 HBRPUDDZYREERH-UHFFFAOYSA-N 457.444 5.545 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nncs2)cc1 8896817 VVTNMNXNZHCAAT-QFIPXVFZSA-N 460.584 5.170 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)c4cccs4)c2)N3)C1 8919820 BDUJXAGOQYWNSO-KSFYIVLOSA-N 480.655 6.999 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 9064974 YFGQHABXHOFVIM-UHFFFAOYSA-N 464.550 5.992 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)N[C@@H]1CCCc2ccccc21 9120612 NFJLGCADFHGGNH-OAQYLSRUSA-N 460.628 5.341 0 40 JKAB COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5cccs5)nc4c32)cc1 9158321 CUBVUVFUJOZTTR-QFIPXVFZSA-N 492.564 5.641 0 40 JKAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)nnc1C1CC1 9257663 RRNJUGLSJSUCER-HNNXBMFYSA-N 463.632 5.495 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 9308378 BMQVVEKITPERKT-UHFFFAOYSA-N 486.597 5.691 0 40 JKAB Cc1ccc(C)c(Cn2cc(SCC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc32)c1 9391762 LGQWGDJUPRKZCT-UHFFFAOYSA-N 458.583 5.808 0 40 JKAB O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@@H](c2ccccn2)N1CCc1c[nH]c2ccccc12 9421729 XSEKECINQRHBAH-RUZDIDTESA-N 498.384 5.503 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccnn1C1CCCC1 9513658 FWIZVCUWIYIXLK-UHFFFAOYSA-N 482.997 5.282 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccccc1)Nc1cc(Cl)cc(Cl)c1 9599184 UMFMWCPTUMHGCC-UHFFFAOYSA-N 460.430 6.617 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)c(C)n1CCc1ccccc1 9666814 ZNXKVFHKABZSEH-DEOSSOPVSA-N 475.570 5.218 0 40 JKAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)C(=O)N1CCCC1 9670245 JFDHYWRSRRLUDX-HNNXBMFYSA-N 451.983 5.172 0 40 JKAB CCOC(=O)c1ccc2ncc3c(-c4ccccc4)nn(-c4ccc(Cl)c(Cl)c4)c3c2c1 9675894 QHAWWIVMIDHBIQ-UHFFFAOYSA-N 462.336 6.724 0 40 JKAB COc1ccc2cc(CN(C)C(=O)CSc3nnc(-c4ccccc4F)n3C3CC3)ccc2c1 9781219 WXECDFVAJJAIQL-UHFFFAOYSA-N 476.577 5.332 0 40 JKAB C[C@@H](Sc1nnc(-c2cccnc2)o1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9794839 NLNPULUSKWBRLZ-KUHUBIRLSA-N 479.949 5.237 0 40 JKAB O=C(/C=C/c1ccccc1)n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1 9847096 YXSDGVQIXOHOBZ-OUKQBFOZSA-N 478.383 6.163 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)N(CC)CC)n2)Cc2c(ccc4ccccc24)O3)cc1 9859606 YGOVXJAABILABK-UHFFFAOYSA-N 499.636 6.353 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)nnc1-c1cccs1 9872328 KDTBBRLCQKRMNB-UHFFFAOYSA-N 456.593 5.189 0 40 JKAB CC(=O)Nc1cc(-c2csc(C)n2)ccc1OCC(=O)N[C@H](C)c1ccc2ccccc2c1 9952102 HPONDCOGDOEZIC-MRXNPFEDSA-N 459.571 5.486 0 40 JKAB CCc1ccc(Nc2nc(NCC(=O)Nc3cccc(C)c3)nc(Nc3ccc(CC)cc3)n2)cc1 10059918 QOQZQSDXBGNEMU-UHFFFAOYSA-N 481.604 5.843 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128707 QKUAGHKCDSBJIF-HXUWFJFHSA-N 483.804 5.175 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1oc2ccccc2c1NC(=O)C1c2ccccc2Oc2ccccc21 10245694 WIXJDSJKCSBZMI-UHFFFAOYSA-N 494.934 7.215 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 10313164 PMCSCZOLMYYPLT-UHFFFAOYSA-N 466.324 5.831 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1)c1cccc(Cl)c1Cl 10324379 GDZFMXYHAMHXAB-UHFFFAOYSA-N 497.831 5.543 0 40 JKAB Clc1ccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3-c2ccccc2)cc1 11027565 NIUUEYPZRYDOLK-UHFFFAOYSA-N 495.030 6.672 0 40 JKAB Cc1cccc2sc(NC(=O)Cc3csc(NC(=O)Nc4cccc(Cl)c4)n3)nc12 11027579 QOMHNVPBNFLSGK-UHFFFAOYSA-N 457.968 5.540 0 40 JKAB Cc1cc(OC(=O)C2CCCCC2)ccc1N(C(=O)C1CCCCC1)S(=O)(=O)c1ccccc1 12275376 RAHZYZISLVODFF-UHFFFAOYSA-N 483.630 5.783 0 40 JKAB Clc1ccc(-c2nnc3c4ccccc4nc(Nc4ccc(Cl)c(Cl)c4)n23)c(Cl)c1 12338438 RTLPSKRAUAHBNB-UHFFFAOYSA-N 475.166 7.302 0 40 JKAB Nc1c(C(=O)Nc2ccccc2Cl)sc2sc(C(=O)Nc3ccccc3Cl)c(N)c12 12375646 QBJGOZLDGCKPFC-UHFFFAOYSA-N 477.398 5.939 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)C1=C(c2ccccc2)SCCO1 12391302 JOJHGAORROZZNT-UHFFFAOYSA-N 462.021 5.555 0 40 JKAB CC[C@]1(c2ccc(Nc3c(-c4ccc(Cl)cc4)nc4ccc(Cl)cn34)cc2)CCC(=O)NC1=O 12418988 RVAYDZSDIXOWNV-AREMUKBSSA-N 493.394 6.136 0 40 JKAB Cc1ccc2c(c1)c(Sc1ccccc1)c(CC(=O)Nc1ccc(OC(F)(F)Cl)cc1)n2C 12462591 VAWHHDBLKIGHKC-UHFFFAOYSA-N 486.971 6.987 0 40 JKAB O=C(COc1ccc(Cl)cc1)Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1 12489280 ISELXCTZQUPDFI-UHFFFAOYSA-N 479.989 5.261 0 40 JKAB Cc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 12532574 VKXVFYFORIZQQY-MRXNPFEDSA-N 481.383 5.781 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)cc1 12608376 KUGNXCNUMHVYDA-UHFFFAOYSA-N 471.586 5.351 0 40 JKAB COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1SC[C@H]1CCCO1 12610336 GQGQUYFKVHKWBK-OAQYLSRUSA-N 473.598 5.793 0 40 JKAB CCN(C(=O)COC(=O)c1ccc(OCc2ccccc2)c(OC)c1)c1cccc2ccccc12 12619414 JKOGHCPJCQAFIT-UHFFFAOYSA-N 469.537 5.637 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1nc(-c2ccc(F)cc2)cs1 12716304 LKRQMPVEVIDWID-UHFFFAOYSA-N 490.560 6.429 0 40 JKAB CN(c1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)cc1)S(=O)(=O)c1cccs1 12766112 YKXQJXYJEOKGQW-UHFFFAOYSA-N 474.567 5.371 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccccc1Br 12844769 SMXKCEYXJBAAIX-LBPRGKRZSA-N 482.325 6.044 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)CN(CCc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12879291 MSIQJWXLCNEFNB-FKAPRUDGSA-N 477.608 5.005 0 40 JKAB biogenic O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(Oc2ccc(Br)cc2)cc1 12908349 VERRJOGILOHYPW-UHFFFAOYSA-N 464.319 5.049 0 40 JKAB COc1ccccc1[C@@H](CNc1ncnc2scc(-c3ccc(Cl)cc3)c12)N1CCCC1 13063202 QLUDRJWPVAVJKS-OAQYLSRUSA-N 465.022 6.269 0 40 JKAB COc1ccc(-c2csc(N(Cc3ccccc3)C(=O)c3cc(F)cc(F)c3)n2)c2ccccc12 13116987 CEVHDCIALPVOOF-UHFFFAOYSA-N 486.543 7.097 0 40 JKAB CC(C)n1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nc2ccccc21 13147687 ZYQOMLKEPKVGNG-UHFFFAOYSA-N 478.540 5.203 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498636 KTTJIBFMVZNPEM-RUZDIDTESA-N 478.641 5.170 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)nnc1-c1cccs1 13503275 USAKQVCSZQTRAA-UHFFFAOYSA-N 493.614 5.018 0 40 JKAB Cn1c2ccccc2c2cc(/C=C(/NC(=O)c3ccccc3)C(=O)NCc3ccccc3)ccc21 13550812 BZNZJNCKFNURQG-LGUFXXKBSA-N 459.549 5.419 0 40 JKAB Fc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)cc1Br 13644786 VJUMRCOMKCRYIE-UHFFFAOYSA-N 469.357 7.979 0 40 JKAB Cc1ccc(/C=C2\CN(C)CC3=C2N=C2SC=C(c4ccccc4)N2[C@H]3c2ccc(C)cc2)cc1 13689506 BZAHCLJEYYVCBQ-FTFCHFIQSA-N 475.661 7.045 0 40 JKAB C=Cc1ccc(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)cc1 13960661 UCPNFBUZVUGHQI-UHFFFAOYSA-N 451.314 6.949 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cccc(-c3ccc4nnc(-c5cccs5)n4n3)c2)cc1 14055414 ICIODTNTECDVRS-UHFFFAOYSA-N 469.570 5.951 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc(C)c4OC)c3)nc2c1 14274500 OXBJTBCKSKQPOO-UHFFFAOYSA-N 479.989 6.154 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2)cc1 14278779 UDUDAMVMNAKOQZ-UHFFFAOYSA-N 484.640 7.302 0 40 JKAB COC(=O)C(C(=O)OC)[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)c1ccc(C)cc1)c1ccccc1 15021871 NYJLDPNUQYNQIW-PKTZIBPZSA-N 464.945 5.361 0 40 JKAB Cc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1ccc2noc(-c3ccc(Br)cc3)c2c1 15838827 RQPWZJCSRUJCNC-UHFFFAOYSA-N 492.308 5.538 0 40 JKAB COc1ccccc1NC(=O)c1c(NC(=O)CNCc2ccccc2)sc2c1CCCCC2 15946949 FGNOBGZEUFTWGN-UHFFFAOYSA-N 463.603 5.006 0 40 JKAB CCCCCOc1ccc(C(=O)OCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)cc1 15980022 BUDAUJNMQUSLGH-UHFFFAOYSA-N 495.597 5.956 0 40 JKAB COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)NC2CCCCC2)cc1OC 16227321 LRWOTBVXVBDTIK-QFIPXVFZSA-N 484.662 5.070 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)C(c1ccccc1)c1ccccc1 16284353 CBRLGJSGSWDITE-UHFFFAOYSA-N 468.560 6.653 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)/C=C/c1ccc(-c2ccccc2)o1 16347317 JDVLJKCWLYZCJT-SDNWHVSQSA-N 454.913 7.369 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(-c3nc4cc([C@@H](C)CC)ccc4o3)c2)cc1Br 16610789 HSOPGRNFYDPCTL-INIZCTEOSA-N 493.401 7.422 0 40 JKAB Cc1ccc(S[C@@H]2CSc3nc(=O)c4c(C)c(C)sc4n3[C@H]2c2ccccc2)cc1 16807330 UYCLCWNHDPIKGH-CTNGQTDRSA-N 450.654 6.239 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(F)cc3)nccn2n1 16842378 KQTRSVLYCCKROF-UHFFFAOYSA-N 450.539 5.445 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccc(F)cc5c4[C@H]4CC[C@H](C(C)(C)C)C[C@H]4[C@H]3C2=O)cc1 18157544 YDHGTGZAIIQBKD-JYLDLCMYSA-N 474.576 6.148 0 40 JKAB Cc1sc2ncn(CC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)c(=O)c2c1-c1ccccc1 18962390 NEXKZENOHDSTFW-XMMPIXPASA-N 489.597 5.540 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 19856448 IBZYVTYDPRJOTR-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 19932567 PHOYOPZLWZPFLC-UHFFFAOYSA-N 486.977 5.350 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCCc2ccc(Cl)cc2)c2ccccc23)c1 20355984 WRLOTFULXPPZKF-UHFFFAOYSA-N 492.004 5.035 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccccc23)cc1Cl 20356022 UQSAMWDDEYFJRU-UHFFFAOYSA-N 492.004 5.939 0 40 JKAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCc5ccc(F)cc5)ncnc4c23)CO1 20444079 OFZYUSJJIJINDZ-UHFFFAOYSA-N 496.633 5.359 0 40 JKAB C[C@H](Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3)c1ccccc1 20463468 FKTHIWSAIDIXFJ-INIZCTEOSA-N 475.618 5.101 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2ccc(C)c(C)c2)cc1 20488770 KJZYRQPCFQGMRX-QHCPKHFHSA-N 464.631 5.301 0 40 JKAB C[C@H](C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccc(F)cc1)S(C)(=O)=O 20490565 RPLBMRDKLVGLFX-GOSISDBHSA-N 496.604 5.147 0 40 JKAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc23)cc1 20573944 GMSMMOIIPQOEKE-DEOSSOPVSA-N 468.500 5.493 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccccc3OC)CC2)N=C1c1ccc(Cl)cc1 20578331 MNYVDYREPSAVNC-UHFFFAOYSA-N 471.026 5.717 0 40 JKAB Clc1ccccc1COc1ccc(Br)cc1CNC12CC3CC(CC(C3)C1)C2 22073810 BPKVXECIXNRWHZ-UHFFFAOYSA-N 460.843 6.740 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)COc1cccc2ccccc12 22533592 HIYCYUGDGWYWLF-UHFFFAOYSA-N 452.510 6.291 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)cc1 22705306 SWXLNMRRCMTYEH-HNNXBMFYSA-N 469.368 7.333 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)n(-c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)n2)cc1 22710281 HBXWQIPUOPLODI-UHFFFAOYSA-N 474.490 6.032 0 40 JKAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1 22818672 BGNKLWCEXFKLCS-UHFFFAOYSA-N 498.427 5.861 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 25186115 OJTOONAXXHFTSE-IBGZPJMESA-N 464.978 5.225 0 40 JKAB CCOc1ccc([C@H](NCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)C(C)C)cc1OCC 27380388 JPYFCWLMWPFDIH-AREMUKBSSA-N 464.610 5.212 0 40 JKAB CCCCCn1c(SCC(=O)N(CCC)Cc2nnc(-c3cccs3)o2)nc2ccccc21 29599729 YRXASVUNTSYMST-UHFFFAOYSA-N 483.663 5.869 0 40 JKAB O=C(NCc1cccnc1)/C(=C/c1cccc(Oc2ccccc2)c1)S(=O)(=O)c1ccccc1 32690917 CDSCPDODWIMWPB-ITYLOYPMSA-N 470.550 5.005 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1F 33025893 BUECCCZOEKRIOV-UHFFFAOYSA-N 453.926 5.340 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1SCc1cc(=O)n2ccccc2n1 33026621 JIXLIIWCUIANII-UHFFFAOYSA-N 470.476 5.650 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1ccccc1Cl 33629048 XJJDUKWIDMHGTI-ICFOKQHNSA-N 488.996 6.622 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)ccc1OCC(=O)Nc1ccc(C)cc1C 33752032 KLNKSIVXYYUTQK-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB C[C@@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@@H]3C2=O)cc1)C(=O)c1ccccc1 35900194 POUUQZGFKYJEAO-YZRFJPAFSA-N 493.559 5.044 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3ccccc3NC(=O)c3ccncc3)c3c(C)noc3n2)c(C)o1 40139118 ZRAUMIUIEJDGNS-UHFFFAOYSA-N 467.485 5.308 0 40 JKAB COc1cccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)[C@H]2c2ccc(Br)cc2)c1 40485468 RQTDJRPJNFZWAY-HSZRJFAPSA-N 464.359 5.819 0 40 JKAB CCOc1ccc(-c2noc(CCC(=O)N(CCc3ccccc3)Cc3ccccc3)n2)cc1 43755848 JMVYNDMHABDODB-UHFFFAOYSA-N 455.558 5.339 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1c(C)ccc2nsnc12 59057685 MVJAXJDDZHMCTQ-GQCTYLIASA-N 483.185 5.185 0 40 JKAB Cc1noc(CSc2ccccc2C(=O)NCc2ccc(CN3C[C@@H](C)C[C@@H](C)C3)cc2)n1 59057852 LZDVQSGVOZIZBP-KDURUIRLSA-N 464.635 5.078 0 40 JKAB COc1cc(/C=C(\C#N)C(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl 59193991 UCAHEDVOBFYDNX-GZTJUZNOSA-N 452.293 6.011 0 40 JKAB COc1cc2c(cc1NC(=O)CN1CCN(c3cccc(C(F)(F)F)c3)CC1)oc1ccccc12 62640743 HGWGXWOSMUSIFD-UHFFFAOYSA-N 483.490 5.374 0 40 JKAB C[C@H](CNC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)c1nc2ccccc2s1 63975682 LRJOUCZJKUCUHD-MRXNPFEDSA-N 481.647 5.665 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccc(F)cc3Cl)nc3ccsc3c2=O)c1 67216843 RAAYRCHKXIFIGU-UHFFFAOYSA-N 488.009 5.265 0 40 JKAB COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C\CN1CCCCC1 95566645 LVXJQMNHJWSHET-WAYWQWQTSA-N 469.948 5.155 0 40 JKAB investigational COc1ccc([C@@H]2CC3=Nc4ccc(C)cc4N(C(C)=O)[C@@H](c4cccs4)C3=C(O)C2)cc1 100427070 UTAHNFIAQWQCCI-WINIVTDRSA-N 458.583 6.635 0 40 JKAB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 101137389 WYSNQLAPGDPWBR-PFBJBMPXSA-N 486.568 5.234 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(F)c(F)c3)[C@@H]2C(=O)N1c1cccc2ccccc12 102766912 XFWGDLZHPZWKHE-SDHOMARFSA-N 456.448 5.169 0 40 JKAB CCCCCOc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)CC)cc1 103047972 ODXCGDVSXUZLOM-MUUNZHRXSA-N 460.618 7.458 0 40 JKAB CCOc1ccc(/N=c2/scc(-c3ccc4c(c3)NC(=O)CO4)n2CCc2ccccc2)cc1 105756825 ZNLJHSJMRGPUPK-BYYHNAKLSA-N 471.582 5.421 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1Cc1ccc(Cl)cc1 106687289 BKOHWMGBAWQPGS-GRSHGNNSSA-N 464.757 7.143 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCc1ccccc1F 107042991 ZSDLMOMJUPPQFJ-UHFFFAOYSA-N 482.752 6.971 0 40 JKAB Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 107777323 PTDUHYKOMZPXMM-MOSHPQCFSA-N 478.595 5.974 0 40 JKAB Cc1ccc(-c2ccccc2-c2nnn(-c3ccccc3C(c3ccccc3)c3ccccc3)n2)cc1 198514847 YOSIATUBZNBANK-UHFFFAOYSA-N 478.599 7.485 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 222746457 UHLSULHHTSRCSN-NRFANRHFSA-N 469.840 5.911 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 222751504 AWJHHWJXITYMKJ-HXUWFJFHSA-N 455.813 5.521 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Br)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222773271 COYYSTTYLLXXJG-MRXNPFEDSA-N 495.845 5.122 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 222786038 ZKMOFYHJOLRHIH-INIZCTEOSA-N 467.462 5.559 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 223126287 TUXVBPICFTXNPA-FCHUYYIVSA-N 460.593 5.680 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)ccc1C 223354617 HIMGKZZIHQYQCN-LSYYVWMOSA-N 486.656 5.545 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 223373765 UGPCTARVIWUWQX-HNNXBMFYSA-N 471.812 5.359 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 223416056 HWGVQXZYUNCVBP-MXBOTTGLSA-N 498.711 6.606 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 223471335 IXDDLQVBIWLBSJ-IRPSRAIASA-N 470.657 5.709 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCCc2ccc(Cl)cc2)cc1)S(C)(=O)=O 223506458 LUYHCWIKQVMOSI-UHFFFAOYSA-N 485.049 5.286 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)cc1 223531450 DNFNTBBWCSNYKE-RPWUZVMVSA-N 458.612 5.702 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 223748768 QBBUQDHGUFVFNS-HSZRJFAPSA-N 461.071 5.605 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCC1 223758705 IWSRDUQAZDCSCS-IBGZPJMESA-N 459.055 5.358 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223789370 VDSSIMNVNNBXKD-CLJLJLNGSA-N 469.614 5.460 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 223835391 XUKDSOCPXQJPEJ-CLJLJLNGSA-N 490.028 6.879 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 223842140 DHMRNERBSLQPJW-HXUWFJFHSA-N 485.839 5.749 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCCC3)c2)N1c1ccc(N2CCOCC2)cc1 223954540 JMCYPOFVCJIYDM-SVBPBHIXSA-N 487.673 5.402 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 223977026 DAMGHVHJKCIFCB-HNNXBMFYSA-N 451.369 5.151 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 223978794 IASYNJMUNOMXOC-HHHXNRCGSA-N 474.670 5.395 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c(C)c1 224012139 HIHDYPLVVSAUBZ-SFHVURJKSA-N 477.432 5.465 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 224101946 AIZMMPLMPZUZEZ-HHHXNRCGSA-N 492.660 5.534 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)c1 224316459 OLOOWYKSXSWFPW-RPBOFIJWSA-N 469.566 5.834 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224376108 QMDLWHOBFDQUQW-HHHXNRCGSA-N 491.075 6.136 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 224704990 CAPWOQZWAJQHTA-QFIPXVFZSA-N 481.489 5.806 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)c(OC)c1 224817199 LTMPAHOIMJERRY-SXOMAYOGSA-N 484.625 5.683 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccco1 224865476 MOTVIZLFCXWEKW-YADHBBJMSA-N 450.951 5.061 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1 224866192 IPYIFXFRARGDIV-RPWUZVMVSA-N 494.041 6.670 0 40 JKAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)CSCc1ccc(Cl)cc1F 224903120 OOZZDJLGIDWDSE-UHFFFAOYSA-N 461.990 5.718 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cccc(Br)c3)o2)cc1 224918034 KSJJMXUTCROLNM-UHFFFAOYSA-N 463.331 6.422 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224982554 WCBCFJPVHRNXET-MUUNZHRXSA-N 472.604 5.376 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 225070938 PDVKMAJYTPLMJH-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 225166770 IUXDATQVINJNFM-IBGZPJMESA-N 475.004 5.504 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1 225225380 FAPPIMQGMSAWHQ-QGZVFWFLSA-N 495.458 5.155 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1Cl 225239285 XQGNBMQILSQFOF-PKTZIBPZSA-N 498.052 5.054 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 225278984 CAFFEGRHFKMLJU-HOTGVXAUSA-N 485.452 5.698 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225373362 RQPDKRONSSGJIX-HKBQPEDESA-N 496.695 6.507 0 40 JKAB CCSc1nnc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)s1 225625188 GGPYXTZYBVVROZ-LJQANCHMSA-N 491.063 5.330 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225760780 TTZGIGPQWTVBGJ-MHZLTWQESA-N 472.629 5.095 0 40 JKAB O=C(c1cccc2c(Br)cccc12)N1c2ccccc2Sc2ccc(Cl)cc21 226363044 QZARIIUVIBJZSF-UHFFFAOYSA-N 466.787 7.699 0 40 JKAB CN(c1ccccc1)c1ccc2c3c(cccc13)C(=O)N(c1ccc(Br)cc1)C2=O 227149598 MHDZSBHZTWSQKK-UHFFFAOYSA-N 457.327 6.171 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)c1ccccc1 253497867 WXPROVOMHYNFTO-RRYKZHKTSA-N 498.663 7.400 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@H]32)O[C@]2(CC[C@@H](C)CN2)[C@H]4C)C1 253498668 JOQMJOQWYFDNSH-UJAIGCHNSA-N 457.699 5.938 0 40 JKAB biogenic Nn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccc(Cl)cc1 253576363 VSSUGLLTFFQMQZ-UHFFFAOYSA-N 465.991 5.234 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3ccc4[nH]ccc4c3)C2)ccc1Cl 257205665 BABKDYKQIOWSBK-NDEPHWFRSA-N 496.051 5.040 0 40 JKAB Cc1cc(C(=O)N2Cc3ccccc3OC3(CCC(N(C)CC4CCCCC4)CC3)C2)cs1 257260075 LBFOYWVKDFKNNG-UHFFFAOYSA-N 466.691 6.285 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)c2ccccc2)CC[C@@H]1Oc1ccc(Cl)cc1 257260299 LCFPVHUJEBKNCQ-OZXSUGGESA-N 477.004 5.298 0 40 JKAB COc1ccc(C(=O)O)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)c2ccccc2)c1 257295442 QYHHSJHURAONBZ-QGZVFWFLSA-N 453.922 5.216 0 40 JKAB CCCCC(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1 257323507 WKMZWPWIGZPFJV-MHZLTWQESA-N 471.041 5.567 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)Nc1ccccc1 408545723 NDVZLRRJBOALLE-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408554658 DBNNCVSYSYIPMI-QGZVFWFLSA-N 496.938 5.551 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(C)c(C)c2)c(C)c1 408578317 KSGBTCHXZHFIGR-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)sc2c1CCC2 408614476 CRKQNDKETIROFY-DEOSSOPVSA-N 496.610 5.033 0 40 JKAB CC[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)C(=O)c1ccccc1 408638851 UAZKRRQBTCIIOI-KCWPFWIISA-N 493.559 6.190 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 408646507 OXXFMIKRCVNBDQ-VIFPVBQESA-N 470.658 5.615 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 408648068 XEJGNAPWABPHLX-UHFFFAOYSA-N 479.363 6.567 0 40 JKAB Cc1cccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccc(Br)cc2)c1C 408692533 OPBDLKCVDWONDO-UHFFFAOYSA-N 461.363 5.244 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2ccc(C)c(Cl)c2)c1 408696100 WDIYSGHGXICARG-UHFFFAOYSA-N 494.982 7.249 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)cc3C)n2)cc1 408696337 ZWEIGZXTNCSXBK-UHFFFAOYSA-N 491.389 5.965 0 40 JKAB CCOC(=O)Cn1c(C)c(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)c2ccccc21 408817114 KQPKABNUYPGCQM-UHFFFAOYSA-N 468.986 5.238 0 40 JKAB CCCN(Cc1ccccc1)C(=S)Oc1ccc(C(=O)Nc2ccc3nccnc3c2)cc1 408976800 SHBFUWBYEBTBAG-UHFFFAOYSA-N 456.571 5.458 0 40 JKAB CC1=C(C(N)=O)[C@@H](c2cccc(Cl)c2Cl)N2C(c3ccc(Br)cc3)=CSC2=N1 408993187 VPWYYUTWOMGUKW-GOSISDBHSA-N 495.229 5.973 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(Cl)cc2C)cc1 409026612 UNASYCAKAGOUFQ-UHFFFAOYSA-N 461.027 5.159 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccc(F)cc4)c(Cl)c3)C2=O)cc1 409053742 OYCAYSSYQIYZSS-QRVIBDJDSA-N 467.949 6.603 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc(Br)cc2)C(=O)N1Cc1ccccc1F 409072425 VLGOLHZKAXOMOK-FYJGNVAPSA-N 481.321 5.260 0 40 JKAB Clc1ccc(COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 409118848 QKGOPRYDSKJFAM-UHFFFAOYSA-N 450.365 7.977 0 40 JKAB CCOc1cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)ccc1OCC(C)C 409122051 WXGQJUZULXRPMO-HSZRJFAPSA-N 465.546 5.186 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1 409147931 WSUYKPXAMKAYHO-UHFFFAOYSA-N 450.604 5.317 0 40 JKAB COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1Cl 409148359 PLKZEUJOOSOHDF-LDADJPATSA-N 480.369 5.214 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O 409154480 BDBFKXOYBQVCCG-UNOMPAQXSA-N 484.986 6.068 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C1=O 409169976 SBZPYBYINDZTDN-OEAKJJBVSA-N 460.555 5.530 0 40 JKAB O=C(OCc1ccccc1)c1ccc2c(c1)C(=O)N(c1cc(C(F)(F)F)ccc1Cl)C2=O 409181193 YUUHSRNYRVROIT-UHFFFAOYSA-N 459.807 5.516 0 40 JKAB COc1ccc(C(=O)[C@H](OC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c2ccccc2)cc1 409184666 YZVKKALWHFMPJT-MUUNZHRXSA-N 479.532 6.037 0 40 JKAB CC[C@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409199141 BITDZFOIEOUDLA-NNLQFVHNSA-N 496.810 6.529 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409246953 LPRKAYQNDUFFAR-ZVHZXABRSA-N 490.987 6.027 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(-c4ccccc4)cc3)[C@@](O)(C(F)(F)F)[C@H]2C1 409354592 ILZIZLSCSJSUCW-CZSZKKDXSA-N 458.524 6.269 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccccc3Cl)cc2Br)c(C)c1 409376067 TTXAYQWMKNINSS-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)c2)o1 409412455 LSNZTXLBPBMITE-UHFFFAOYSA-N 451.784 5.227 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1 667171 GDFPETHYTZJRGS-UHFFFAOYSA-N 458.967 5.154 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 865989 DLOHJIAZUIGOCV-SJORKVTESA-N 454.374 5.815 0 40 JKAB COc1ccc(-n2c(-c3ccccc3)cnc2SCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 905529 RDKQNQOVSIWBRR-UHFFFAOYSA-N 472.570 5.237 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cc1cccs1 1331729 RYPXTZGZPHEGAP-VWLOTQADSA-N 462.546 5.109 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1 1331763 JLQGWLJGBNBGAQ-HHHXNRCGSA-N 472.585 5.829 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1 1332248 XTQODDXUJZLQJK-XMMPIXPASA-N 462.663 5.137 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2C)cc1OC 1341620 XKHMJMCIQOGWCF-AREMUKBSSA-N 476.573 5.442 0 40 JKAB CCOc1ccccc1N(C(=O)c1sc(C)nc1C)[C@H](C(=O)NCc1ccco1)c1ccccc1 1365056 SRNBOJJFRMFSND-DEOSSOPVSA-N 489.597 5.456 0 40 JKAB c1ccc(-c2nc3ccccc3nc2-c2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)cc1 1566272 XDBCCBAEHKUOEG-UHFFFAOYSA-N 486.578 8.241 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)sc2c1CCCC2 2085518 HOXUCERIMFIGPZ-UHFFFAOYSA-N 486.593 6.280 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1Br 2135329 IPXIMMMHJKEVKC-UHFFFAOYSA-N 451.364 6.251 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1Cc1ccccc1Cl 2149789 QXOFALVXPVUPOF-FTJBHMTQSA-N 483.999 5.291 0 40 JKAB biogenic CCCCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)cc4C)cc3n2)cc1 2237028 PIUNVQPINVTJAS-UHFFFAOYSA-N 462.981 6.051 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccccc2Cl)cc1 2247372 WFPQERYXEWUORV-ZEQRLZLVSA-N 477.351 5.806 0 40 JKAB CC(C)c1nc2sc3c(SCc4c(Cl)cccc4Cl)ncnc3c2c2c1CCC2 2253187 UYZZNAMMDWANTC-UHFFFAOYSA-N 460.455 7.451 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@H]3c2cccc(OC)c2)cc1 2372999 YXWCCWCZZRFNRP-RPBOFIJWSA-N 484.581 5.577 0 40 JKAB COc1cc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccc(Cl)cc1 2407703 CTSGPJFHFPRVBV-YWVPNTCNSA-N 489.015 5.955 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2cccc(C)c2)cc1 2441256 LNTPAUFRRMSZKH-UHFFFAOYSA-N 472.570 5.053 0 40 JKAB COc1ccc(C(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccc(OC)cc2)cc1 2451868 AGAFWOMNDJKOSG-UHFFFAOYSA-N 475.570 5.147 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1c2c(nc3ccccc13)CCCC2 2590381 ISGAHYZJXUOHFW-HHHXNRCGSA-N 455.941 6.548 0 40 JKAB Clc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)c1 2714129 OBJXMYFVSBBKEB-UHFFFAOYSA-N 465.988 6.068 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 3124568 KIMLSBNELDOADF-CAZKKTPXSA-N 499.191 5.897 0 40 JKAB O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)Nc1ccc(Cl)c(Cl)c1 3205710 SLYKLOXTWSJCKG-UHFFFAOYSA-N 477.188 6.520 0 40 JKAB CC[C@H](C)n1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2sc3c(c2c1=O)CCCCC3 3220449 FLKXKUGMFPFLOC-HNNXBMFYSA-N 483.659 5.631 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)s2)cs1)c1ccc(Oc2ccccc2)cc1 3256704 LZFYRYNADAHQQE-UHFFFAOYSA-N 457.374 6.679 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)Nc1ccccc1C(F)(F)F 3263936 SPZFLPSXXVYVIV-MRXNPFEDSA-N 496.942 5.527 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1cccc(Cl)c1Cl 3266245 HVXXBCCMTUAAIE-UHFFFAOYSA-N 450.343 5.916 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3c(F)cccc3F)nnc2-c2cccc(C)c2)cc1 3266938 MAKBQEQOHLXNMU-UHFFFAOYSA-N 480.540 5.650 0 40 JKAB Cc1cc2nc(Nc3cccc(O)c3)c(NS(=O)(=O)c3ccccc3C(F)(F)F)nc2cc1C 3283024 BDPBXOLVTASAAR-UHFFFAOYSA-N 488.491 5.515 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(F)(F)F)cc2)cc1 3289817 RVDHQSZFVNHYEU-UHFFFAOYSA-N 458.465 5.501 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccncc1 3308941 NCRXZZALUKCEOK-UHFFFAOYSA-N 459.962 5.747 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccc(O)cc3O)nc3sc(C)c(C)c3c2=O)c1C 3458630 GUGJQNSSQHOLJN-UHFFFAOYSA-N 466.584 5.067 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1ncnc2scc(-c3ccccc3)c12 3526074 ZDDLMJOFWFVLPV-UHFFFAOYSA-N 455.992 6.060 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccccc1Br 4427914 OIVPQKGQTKJWGL-UHFFFAOYSA-N 463.356 6.056 0 40 JKAB O=C(Nc1ccccc1)OCCCCCCCCCCCCCOC(=O)Nc1ccccc1 8425360 XLBZKUFYISYSFE-UHFFFAOYSA-N 454.611 7.775 0 40 JKAB CC(=O)c1cc(C(c2ccccc2)c2ccccc2)c(O)c(C(c2ccccc2)c2ccccc2)c1O 8448208 UYXXHPNARFZEPR-UHFFFAOYSA-N 484.595 7.661 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc2ccccc2c1 8461790 MIMDOICDHWPJND-PCLIKHOPSA-N 464.521 5.520 0 40 JKAB COC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O 8790465 ISYMECMDAGTCIO-LADGPHEKSA-N 485.927 5.091 0 40 JKAB biogenic Cc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1 8829122 HONSBZZJUVDTFW-MUUNZHRXSA-N 469.585 5.835 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1 8832151 LCVCGQIFYJKUHC-UHFFFAOYSA-N 469.372 6.331 0 40 JKAB CCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 8869960 MBZPYIHXTPDIDB-SANMLTNESA-N 483.520 5.446 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3cccc(C)c3C)CC2=O)c1 8871387 XANKWIFCRUIUTQ-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB CC(=O)Nc1cccc(NC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)c1 9099319 PFBDBPOTIPKEBV-UHFFFAOYSA-N 454.602 5.556 0 40 JKAB C=Cc1ccc(CSc2nc(-c3cccc(F)c3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116426 NFDIUTCRIPEIJJ-UHFFFAOYSA-N 471.557 6.110 0 40 JKAB Cc1ccccc1OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@@H]3c1ccccc1 9159844 YXNZCKCHMRHTIN-SANMLTNESA-N 470.532 6.451 0 40 JKAB CC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)NC(c3ccccc3)c3ccccc3)c2CO1 9171270 LCZUWMSEOPXVPB-UHFFFAOYSA-N 495.648 5.993 0 40 JKAB COc1cc(-c2c(NC(=O)C3CCCCC3)oc3ccc(Cl)cc3c2=O)cc(OC)c1OC 9187164 HDNHMAIVYLSEGH-UHFFFAOYSA-N 471.937 5.658 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3nc(NC(=O)/C=C/c4ccccc4OC)nc3N2)cc1 9192139 VRZMYFWIOHBALN-BISDYELISA-N 481.556 5.094 0 40 JKAB Cc1cccc(C)c1OCc1nc2c3c(ncn2n1)Oc1cc(O)ccc1[C@@H]3c1ccccc1 9242357 GYHHIRRZEURWMA-QHCPKHFHSA-N 450.498 5.312 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nnc(SCc3ccc(C(F)(F)F)cc3)s2)cc1 9366650 RSWFBBVZWVTCDD-UHFFFAOYSA-N 467.538 6.280 0 40 JKAB CCOC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)nc1-c1ccccc1 9368092 LYUCCUILPMDUPD-UHFFFAOYSA-N 451.331 5.311 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCC)cc1OCC 9409271 HQJLLNYLOQWXGL-HHHXNRCGSA-N 477.605 6.095 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(Cl)c4)[C@H]3C2=O)cc1 9424828 BLEWUOTVXDZSIJ-SMIHKQSGSA-N 462.933 5.180 0 40 JKAB COc1cc(C(=O)N(Cc2ccccc2)c2nc3c(C)cc(C)cc3s2)cc(OC)c1OC 9525612 WPABIKKOCQJZEC-UHFFFAOYSA-N 462.571 5.786 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 9556587 ZYNSPJGMGRPZKJ-DEOSSOPVSA-N 488.609 6.575 0 40 JKAB CCc1ccc(NC(=O)[C@H](C)Sc2nnc3n(-c4cc(C)ccc4C)c(=O)c4ccccc4n23)cc1 9558607 ANQIPYVWSZGVOM-IBGZPJMESA-N 497.624 5.332 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(NC(=O)c2cccs2)cc1 9593210 NZZXMAZWETZIAP-UHFFFAOYSA-N 464.465 5.297 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc(Nc3ccc(C(C)C)cc3)s2)cs1 9671296 YTTQRRMQIJRTGL-UHFFFAOYSA-N 481.672 6.839 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(C(=O)OC)cc2)cc1 9679280 OYWMOGYSSRXXFT-AREMUKBSSA-N 495.535 5.098 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2cn3c(C)cccc3n2)cs1 9711804 HKVHESSMZBEKJY-UHFFFAOYSA-N 474.464 5.160 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(Cc2ccccc2)CC1)c1cccs1 9716181 RUUJOVWGCZZYSJ-RUZDIDTESA-N 471.626 5.052 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@H]2CCCO2)cc1Cl 9750552 OSKPUIIWJIYHQF-MRXNPFEDSA-N 483.977 5.014 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1)Nc1cccc(Cl)c1 9752412 SXCDKYYGFARQGP-UHFFFAOYSA-N 453.951 5.642 0 40 JKAB CC[C@@H](C)c1ccccc1OCC(=O)NCCCCCCNC(=O)COc1ccccc1[C@H](C)CC 9833552 XSHSPEIKEHRHOW-DNQXCXABSA-N 496.692 5.964 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccc(N2CCCCCC2)cc1 9835729 TVWMAOANDPGIKI-UHFFFAOYSA-N 487.423 5.610 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)([C@H](C)C(=O)c3ccc(Cl)cc3)c3cc(Br)ccc32)cc1 9948513 GEQTUAWKQBONJA-CPJLOUKISA-N 498.804 5.664 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc(COc3cccc(C)c3)o2)c2ccccc2)c1 10028500 SGDKHWFWKWBOAZ-DEOSSOPVSA-N 459.571 6.046 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 10119403 FLUAAHQVTUZYSM-UHFFFAOYSA-N 484.577 5.269 0 40 JKAB CCCOc1c(Cl)cc(C(=O)Nc2nc(-c3ccc(CNC(C)=O)cc3)cs2)cc1OC 11522721 JKTMZJHLHZPPBH-UHFFFAOYSA-N 473.982 5.149 0 40 JKAB CCCCCCc1c(C)c2ccc(OCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c(C)c2oc1=O 11866937 WYHIJADFABYGQF-RBTNQOKQSA-N 469.622 5.065 0 40 JKAB biogenic O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)c2scc(S(=O)(=O)c3ccc(Cl)cc3)c2N1 12429146 BHWXFMVNZNNGOU-HNNXBMFYSA-N 471.909 5.727 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1sccc1C 12478099 BXQFXPXJUKXPQJ-RUZDIDTESA-N 496.698 5.888 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N[C@@H](c3ccc(C)cc3)c3cccs3)o2)cc1 12632569 LAWHGOGSSOVTIJ-DEOSSOPVSA-N 492.670 5.951 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@H]2CCCN2CC)cc1 12635656 FARPEEGHEHKJQH-XMMPIXPASA-N 492.689 5.227 0 40 JKAB Cc1cccc(N(C(=O)c2ccc3c(c2)OCCO3)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1 12714806 SETZVXBOMGJRQT-VWLOTQADSA-N 476.548 5.208 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C[C@@H](O)COc1ccc(Oc2ccccc2)cc1 12819240 IYLGWWVBKRTKPY-QGZVFWFLSA-N 475.372 5.096 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CC(=O)Nc4ccccc4C(N)=O)c(C)c3cc2c1-c1ccccc1 12900032 OSRVIZLFEMPLQC-UHFFFAOYSA-N 480.520 5.412 0 40 JKAB biogenic CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Nc2nnc(-c3cccs3)o2)c1 13015876 FXECONSJQFSBLU-UHFFFAOYSA-N 460.968 5.410 0 40 JKAB Cc1occc1-c1nnc(SCc2nnc(-c3cc4c(s3)CC[C@@H](C(C)(C)C)C4)o2)n1C 13028909 BVTUUILKDRXFAF-OAHLLOKOSA-N 469.636 5.938 0 40 JKAB CC[C@H](C)c1ccc(N2C(=S)N[C@H](c3cccc(OC)c3OC)C(C(=O)N(CC)CC)=C2C)cc1 13040994 CZAUPNRAXKVTJQ-AVRWGWEMSA-N 495.689 5.796 0 40 JKAB CN(Cc1ccc(OC(F)F)cc1)Cn1nc(-c2cccs2)n(C[C@H]2CCCO2)c1=S 13070126 WZSUYYCADMJAIT-QGZVFWFLSA-N 466.579 5.012 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)N3c4ccccc4C[C@@H]3C)c3ccccc3n2)cc1 13141962 OCSDFJJFENDKGU-SFHVURJKSA-N 452.510 5.045 0 40 JKAB COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(Cl)cc23)Cc2cccnc2)c1 13283380 JBKJUOKXYLUWEV-UHFFFAOYSA-N 495.048 5.984 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499292 BFXIZWXIIAFEMK-MHZLTWQESA-N 484.648 5.524 0 40 JKAB CCCCN(C(=O)c1cccc(Cl)c1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1 13510096 XBYYDONGGLJSBB-UHFFFAOYSA-N 461.971 5.331 0 40 JKAB CCCCOc1ccc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1 13579710 OAYRMOFGPRLKEY-ZRZAMGCNSA-N 464.587 5.052 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 13646824 CFZQODJTOPYYFO-UHFFFAOYSA-N 471.022 5.429 0 40 JKAB COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)c1 13768551 IBYZXIMWJRVOOK-GIWBLDEGSA-N 499.350 5.062 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)o2)cc1 14132053 RYHGHQSMGJNQSI-PCLIKHOPSA-N 483.545 6.513 0 40 JKAB Cc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 14155082 KVPYVTFAEOJJIR-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccccc3N3CCCCC3)o2)cc1Cl 14271310 FZFBHZXJJVZMOK-UHFFFAOYSA-N 453.995 6.026 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)cc1 14274701 JRGJFMYKBGSVDG-UHFFFAOYSA-N 478.017 6.961 0 40 JKAB COc1c(C(=O)Nc2nc(-c3cccc4ccccc34)cs2)cc2ccccc2c1Br 14278138 ZEBOOEISPFIWNX-UHFFFAOYSA-N 489.394 7.140 0 40 JKAB Cc1nc(COc2cccc(C(=O)Nc3ccnn3Cc3ccc(Cl)cc3Cl)c2)cs1 14678962 FGEWGIFHXUAJGZ-UHFFFAOYSA-N 473.385 5.834 0 40 JKAB O=C1c2[nH]c3ccccc3c2[C@H](c2ccc(C(F)(F)F)cc2)OCCN1Cc1ccccc1 14944380 UENGZLCVQXJXDR-DEOSSOPVSA-N 450.460 5.949 0 40 JKAB Cc1cccc(Oc2ccccc2NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1 15985264 OXXGIQIHZGIXFX-UHFFFAOYSA-N 462.527 5.111 0 40 JKAB Cc1cccc(NC(=O)Cn2nc(CNc3cccc(Cl)c3)n(-c3ccccc3)c2=S)c1 16769423 ZSIWDABJDBVVBO-UHFFFAOYSA-N 463.994 5.616 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c(C)cc(NS(=O)(=O)c3ccc(C)cc3)cc12 16807653 OEBGNRBLTJEMKR-UHFFFAOYSA-N 492.597 5.542 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 16915492 KCDCMMDLWWOXSB-UHFFFAOYSA-N 499.617 6.041 0 40 JKAB O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1Cl)c1cccc(C(F)(F)F)c1 17170952 NQBBHJGLEUBFLY-UHFFFAOYSA-N 482.683 6.605 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N1[C@@H](C)CCC[C@H]1C 17747643 CLDQCABTSQUYRQ-GASCZTMLSA-N 461.682 5.082 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc4nsnc34)n2C2CCCCC2)cc1 19077132 AMLRULKUTQPDIP-UHFFFAOYSA-N 480.619 5.194 0 40 JKAB Cc1cccc(CN(CC(=O)N[C@H](C)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 20011826 NOBIKUSOXLISCR-GOSISDBHSA-N 491.440 5.370 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20107955 AQVXSAWZGQJHLE-AREMUKBSSA-N 498.620 5.242 0 40 JKAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 20151088 YVNHSQNKEDXFEA-FMIVXFBMSA-N 467.443 6.678 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 20241901 PFVMMELVFLVSEP-UHFFFAOYSA-N 476.620 7.186 0 40 JKAB Cc1c(C(=O)N2CCc3ccccc32)oc2ccc3c(c12)C(=O)C[C@@](C)(c1ccc(Cl)cc1)O3 20417907 HUWLQJUHXIKAIW-NDEPHWFRSA-N 471.940 6.478 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1 20815473 GZSHAAVFNJUDRR-UHFFFAOYSA-N 455.388 5.128 0 40 JKAB CSc1ccc([C@@H]2C(C(=O)Nc3cccc(Cl)c3)=C(C)Nc3nc4ccccc4n32)cc1 20970414 YNNOBZPJVYRKNK-HSZRJFAPSA-N 460.990 6.339 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(OC(C)C)cc4)cc3)CC2)cc1 21124630 MIULDWKYFRHODI-UHFFFAOYSA-N 471.601 5.251 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)Nc1cccc(-c2nn3cnnc3s2)c1 21124663 HURRPRXFOVFILI-PKNBQFBNSA-N 492.358 5.527 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)cc1Br 21578545 CVOMXFRMQUMNTN-UHFFFAOYSA-N 465.347 6.443 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1nc(-c2cccc3ccccc23)cs1 21595889 FRJKZUNTWBGWDM-JQIJEIRASA-N 481.602 6.750 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 21796450 RLCFGDQIKGAMRU-UHFFFAOYSA-N 491.570 5.497 0 40 JKAB CCOc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)cc1 21882565 BEBCKYGGFALJLZ-OAHLLOKOSA-N 453.608 5.106 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2cc(Cl)cc(Cl)c2)cc1 22277064 DADTUTQXWNTLJT-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2ccc(C)c(Cl)c2)cc1 22277952 VOGAJEDVMPXJBS-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 22430824 IQHZFKJTINNEOV-UHFFFAOYSA-N 475.035 5.594 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 22522606 VSQBTQAZPSPHOV-QHCPKHFHSA-N 493.069 5.431 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)cc1 22563193 KQLJDRSPXJLQBV-WOJBJXKFSA-N 456.586 7.539 0 40 JKAB CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1 22664374 HBDAYDNADGUJSK-UHFFFAOYSA-N 471.626 5.688 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1S(=O)(=O)Nc1ccccc1OC 24835874 KSRVWVJZAJHGHK-UHFFFAOYSA-N 492.601 5.076 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)no2)cc1 27579966 KRDWBOUAWDQGPW-UHFFFAOYSA-N 484.483 6.417 0 40 JKAB CC[C@@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C)cc1 30852589 BBUSHQIOJNIQPR-LJQANCHMSA-N 457.423 5.116 0 40 JKAB Fc1cccc(Cl)c1Cn1c([C@@H](Oc2c(F)cccc2Cl)c2ccccc2)nc2ccccc21 31903309 UBWKSIFINSUQST-VWLOTQADSA-N 495.356 7.838 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 32116489 HSVLRPSPGUZHTM-UHFFFAOYSA-N 481.346 6.394 0 40 JKAB COc1ccc2nc(N(Cc3ccc(Cl)cc3Cl)C(=O)C3CCN(C(C)=O)CC3)sc2c1 32970877 OVFRYFBURSOFPJ-UHFFFAOYSA-N 492.428 5.403 0 40 JKAB O=c1c2ccccc2n2c(SCc3c(F)cccc3Cl)nnc2n1Cc1ccc(F)cc1 32985512 AIHZQARNGXRXDQ-UHFFFAOYSA-N 468.916 5.316 0 40 JKAB CCOC(=O)c1ccc2nc(-c3cccc(OC)c3)cc(OCC(=O)Nc3cccc(Cl)c3)c2c1 32985724 GEKOBWSJTHPXRX-UHFFFAOYSA-N 490.943 5.758 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2s1)NCc1ccco1 33320700 SVAAVEVWOMVUHY-UHFFFAOYSA-N 472.979 5.595 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(F)c4)cc3)C(O)=NC2=S)cc1 33779563 GYUMOHNBOJELNA-HZHRSRAPSA-N 460.530 5.639 0 40 JKAB O=C(c1ccc(CN2CCc3ccccc32)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 38752925 BTSMWXYMIUMXNU-UHFFFAOYSA-N 487.647 5.797 0 40 JKAB Cc1cc(-c2ccccc2)c2c(n1)sc1c(=O)n(CC(=O)Nc3c(C)cccc3C)cnc12 49422306 OQFSHRLUWIZQHP-UHFFFAOYSA-N 454.555 5.237 0 40 JKAB C[C@H]1CCCCN1c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1N1CCCC[C@@H]1C 80340301 QYPJODUAIRUTBD-ZEQRLZLVSA-N 490.692 6.582 0 40 JKAB Cn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2c3ccccc3ccc21 100842158 OABBSXTZXMJHBT-SGEDCAFJSA-N 451.576 6.411 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2 100861437 DLGSMKFRBXDCPB-XAYULXIRSA-N 471.923 5.779 0 40 JKAB O=C1/C(=C/Nc2ccc(Cl)cc2Cl)c2ccccc2C(=O)N1c1ccc(-c2ccccc2)cc1 102931363 JUGBAPVIGFIWGA-JJIBRWJFSA-N 485.370 7.300 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 103715774 GZZYZXZISRJTQT-CQSZACIVSA-N 480.200 5.074 0 40 JKAB CCOCc1ccc2oc(-c3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c(O)c(=O)c2c1 103783631 DLALOJOQYNMEGI-UHFFFAOYSA-N 470.569 5.024 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1Cc1ccc(Cl)cc1Cl 106698984 ZNGRDMGOAHCYDU-ZDLGFXPLSA-N 496.824 7.628 0 40 JKAB C=C[C@@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)C1=O 107796785 IIJQLKQAXQHZCI-OTWJJXBCSA-N 456.589 5.343 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CCC2 107958255 BZTXEYVGIQEQIW-UHFFFAOYSA-N 499.466 6.062 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 110498581 TXLBSHCMIHEEIS-QVEZMPPDSA-N 459.011 5.095 0 40 JKAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 111880769 IYRPAYRVWJASCN-MRXNPFEDSA-N 496.913 5.018 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3cccc(OCc4c(F)cccc4Cl)c3)C2=O)c1 214580025 BAEXKSTWGKBXDT-YDZHTSKRSA-N 467.949 6.603 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 216382919 KSXVEYWEOYZVTJ-UHFFFAOYSA-N 495.025 6.544 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(Cc2c(F)cccc2Cl)CC1 222616177 IRYSPNQREMQAOT-UHFFFAOYSA-N 477.030 5.474 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2cc(C)ccc2C)cc1 222834388 ZIYQFVMUNRGUPV-UHFFFAOYSA-N 472.610 5.277 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl 223224215 LHWDECMZRYFKBV-RUZDIDTESA-N 466.984 5.106 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 223310521 QZWLNSLKEGZCIP-HSZRJFAPSA-N 475.098 6.243 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 223344957 NEANAZUWZOWUKG-QHCPKHFHSA-N 459.030 5.530 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 223426195 CROFGSLVUWLTKF-QGZVFWFLSA-N 497.488 5.569 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 223674921 CNWJCDNHKGEHRD-HXUWFJFHSA-N 465.421 5.137 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223752996 UQFHRXKODVIKIT-LJQANCHMSA-N 459.055 5.688 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 223760711 UGAQMFAVRINZFE-YIXXDRMTSA-N 490.619 5.376 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223791110 ZGNZGYXXNNWZSH-QHCPKHFHSA-N 495.516 6.589 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 224449987 WHTMBNMCTZARIW-QFIPXVFZSA-N 499.841 6.195 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1c1ccc(Cl)cc1 224475855 SZDMUIDSDRTMKO-PKTZIBPZSA-N 498.460 7.310 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1 224666470 MSQXFQUDHBZJMI-KAYWLYCHSA-N 482.653 6.916 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224790608 ZVZSEMHHJOXVDI-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB CC[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C)c1ccc(OC)c(OC)c1 224899082 FEHADJXLFUEKEP-NCJDQSJGSA-N 464.587 5.112 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)ccc1F 224910956 HDFMPWMLAILVIJ-BJKOFHAPSA-N 473.529 5.664 0 40 JKAB O=C(NC1CCCCCCC1)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224947520 ICRVDNBDLDGOCQ-UHFFFAOYSA-N 453.380 6.614 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)c1 224986073 DYYRFJPBUWNOLQ-UHFFFAOYSA-N 458.967 5.245 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1NC(C)=O 225316254 UUOIMXPKUMHBFQ-DQEYMECFSA-N 475.618 5.142 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 225344308 BPDHROBWGNROPH-ROUUACIJSA-N 479.448 5.828 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1cc(C)ccc1C 225346961 QZEYFFADWGBENQ-SANMLTNESA-N 450.623 5.111 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(-c3ccccc3)c2)N1c1ccc(OC2CCCC2)cc1 225382485 RSNDSKZHGGVPPD-IZLXSDGUSA-N 480.637 6.371 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 225397761 UAUJRYRPRCBVFN-AREMUKBSSA-N 497.010 5.414 0 40 JKAB Cc1cccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccc(F)cc3)n2)c1 225531842 MFIHOKBYTDDTLZ-UHFFFAOYSA-N 458.518 5.235 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccccc3F)no2)n1Cc1ccccc1Cl 225538587 OQFNYGRRZCSTQT-UHFFFAOYSA-N 478.936 5.580 0 40 JKAB COc1ccc2c(c1)[C@H](NC(=S)Nc1ccc(Br)c(Cl)c1)CC(C)(C)O2 225682932 KLUUDMSROOCCAR-MRXNPFEDSA-N 455.805 5.700 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 225720124 AAQTUIYPTZIBQE-IERDGZPVSA-N 493.431 5.377 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(OCc4ccccc4Cl)c3)s2)cc1 225724713 AILMFXKPGTUVFE-UHFFFAOYSA-N 451.935 5.698 0 40 JKAB CCOC(=O)c1ccc(NC(=S)N[C@H](C)c2ccc(OCC)c(OCC)c2)cc1Cl 225751588 XJIGDMBJUUOXJA-CQSZACIVSA-N 450.988 5.362 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(N(CC)S(=O)(=O)c4ccc(OC)cc4)ccc3s2)cc1 225857111 KBMCFRKZCUCAMB-UHFFFAOYSA-N 494.638 5.940 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@H](c4nccnc4Oc4ccccc4)C3)CCOCC2)cc1 257277140 NWPIKIVZMFRQHM-QFIPXVFZSA-N 457.574 5.032 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1 260912174 FLKRZWWFHUVKSG-ZGNKEGEESA-N 453.995 5.455 0 40 JKAB CCc1ccc(N(CCCC(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1 260937059 ORIASADFSOUJPT-HXUWFJFHSA-N 474.667 5.113 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1NS(=O)(=O)c1ccccc1 408546787 GKWRPKJOXWPOJF-UHFFFAOYSA-N 478.957 6.185 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccc(C)cc2)cc1 408572907 ALUZQCVHQGSCRR-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Br)cc2)nc(SCc2cccc3ccccc23)n1 408582718 PMSILQMDORZUMR-UHFFFAOYSA-N 475.333 7.370 0 40 JKAB Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)c(C)c1 408592275 JSIVBHKTOIUKSH-NRFANRHFSA-N 477.413 5.139 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccccc3C)cc2)cc(Br)c1OC 408620903 MTMSSDDONAXMKA-UHFFFAOYSA-N 456.336 6.209 0 40 JKAB CC(C)Oc1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)c2ccccc12 408634366 QDHVGBMJYZDVIP-BKUYFWCQSA-N 465.962 6.283 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccc(Br)cc1)Sc1nc2ccccc2[nH]1 408634442 RGTZPLQXIYMIIF-BKUYFWCQSA-N 481.371 6.122 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3C(=O)c3ccccc3)C2)cc1 408645117 HKOWQIKLBQGYJC-NQIIRXRSSA-N 489.955 5.047 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)cc2C1=O 408660006 KMTXHSDAGZDSMQ-CQSZACIVSA-N 497.334 5.146 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2ccc(C)c(C)c2)c1 408696236 YIQNEKPHDNKFGK-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)ccc1OCc1cccc(F)c1 408735466 SIPCJOMQAMTZTJ-UHFFFAOYSA-N 450.535 6.060 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1cccc(Cl)c1 408921707 VSAHCZNTTVIPOE-UHFFFAOYSA-N 461.008 5.037 0 40 JKAB Cc1ccc(COc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4F)C3=O)cc2)cc1 408934610 LZPKTDVVJCIEEE-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408972845 GLAJNSSVWXHATJ-NDEPHWFRSA-N 452.579 5.909 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 409003088 DFCVGMGZIVIQER-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nnc([C@H](C)Oc2ccc(Cl)cc2Cl)o1 409006013 IGAUSGBYDQIQPD-NSHDSACASA-N 456.326 5.695 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C 409052826 ILRFCANQADXYDR-UHFFFAOYSA-N 495.830 5.158 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)cc1C 409164035 BMUISRSVSUXYGF-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(Cl)c1OCc1ccc(Br)cc1 409181975 HEZULQLWRHHREN-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB S=C(c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)N1CCc2ccccc2C1 409194332 AQPPUFYHIGNELE-UHFFFAOYSA-N 451.422 6.730 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nnc1-c1ccccc1 409203642 WZSIDAGAWQDVAO-UHFFFAOYSA-N 472.658 6.164 0 40 JKAB Cn1c(-c2ccc(Cl)cc2)c(-c2ccccc2)s/c1=N\C(=O)C12CC3CC(CC(C3)C1)C2 409203792 ZHTGLVYHMUUBLP-WCTVFOPTSA-N 463.046 6.718 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C1=O 409217177 NVKLGBPEGSEPQA-KEBDBYFISA-N 494.396 5.808 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cc2cc(Cl)ccc2o1 409342412 FYJFFMXZMLWXHH-UHFFFAOYSA-N 462.962 6.249 0 40 JKAB CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C[C@@H]3C(=O)O[C@H](C)[C@@H]3[C@@H]2C(=O)N(c2ccccc2)c2ccccc2)C1 504041212 QIHOOQHZKUMXOB-KCDFDHPFSA-N 490.600 5.080 0 40 JKAB CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc1-c1ccccc1 585152329 PXSDTLUCMNIAKD-SFHVURJKSA-N 468.644 5.793 0 40 JKAB CCCn1cnc2cc(C(=O)N3CCCCCCCCN(C(=O)COC)c4ccccc4C3)ccc21 643553586 AGSWWNSPKVDYMN-UHFFFAOYSA-N 490.648 5.422 0 40 JKAB O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1c(F)cccc1F)CC2 643558144 JXZKRJNUWKVLRX-UHFFFAOYSA-N 476.951 5.223 0 40 JKAB CN1CCCCCCN(C(=O)C2CCCC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583090 GAMMLFLQFNSLSW-VWLOTQADSA-N 462.634 5.342 0 40 JKAB CC1=CC(C)(C)N2C(=O)[C@@]3(C=C(c4ccccc4)N(c4ccccc4)C(=S)N3)c3cc(C)cc1c32 1857624862 XPBNWCJXTLCFBU-SSEXGKCCSA-N 477.633 6.168 0 40 JKAB Cc1ccc(CNC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)cc1 624572 BHDZWSZMTJCNRH-UHFFFAOYSA-N 461.612 5.574 0 40 JKAB CC[C@@H]1CC[C@@H]2[C@H](C1)S[C@@H]1C=C(SCC(=O)N(CC)CC)[C@@H](c3ccccc3)C(=O)[C@@H]12 626327 BKKRTCLDQOWXHK-YTMBQNDISA-N 457.705 5.765 0 40 JKAB CC(=O)Nc1cccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1 646575 FTXPGPZFXVRDGY-ZDUSSCGKSA-N 460.481 5.240 0 40 JKAB CCOc1ccc2[nH]c(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1 652390 JCWOGXIBUYBWQW-UHFFFAOYSA-N 463.403 5.730 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)c(Cl)c3N2)cc1 866957 IRLIFJGIXNVWMG-MSOLQXFVSA-N 478.902 5.478 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3c(C)cccc3C)nnc2-c2ccc(O)cc2)cc1 874378 ZESRCHTVRZMARS-GOSISDBHSA-N 474.586 5.385 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4Br)coc3c2)cc1OC 940262 CACULLLIGGIVGK-UHFFFAOYSA-N 497.297 5.584 0 40 JKAB biogenic Cc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1 1331738 DXSLQBUOHRYXCF-MUUNZHRXSA-N 486.612 5.825 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 1340150 KVVAFKGQWHCSPY-UHFFFAOYSA-N 478.647 5.381 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccccc1Oc1ccccc1 1346687 MGXWKRQIULBYMG-UHFFFAOYSA-N 487.972 5.992 0 40 JKAB Cc1cc(C)c2cc(CN(CCc3ccccc3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 1371301 KFRMIXKRQZZOHD-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB Fc1ccc(-c2onc3ccc(-c4ccn(-c5ncc(C(F)(F)F)cc5Cl)n4)cc23)cc1 1386049 APFIMTCQPNFVAH-UHFFFAOYSA-N 458.802 6.554 0 40 JKAB COc1ccccc1C(=O)Nc1ccccc1SC[C@H]1CSc2nc3ccccc3c(=O)n21 1406137 COPLGQOUDDXHCV-INIZCTEOSA-N 475.595 5.097 0 40 JKAB COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccccc3Cl)cc12 1764340 DHARKZHSOWCTKP-UHFFFAOYSA-N 453.716 5.539 0 40 JKAB biogenic Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccccc2)N2CCC(Cc3ccccc3)CC2)c1C 1796977 JBVPXFKEWCMITN-MUUNZHRXSA-N 484.665 7.254 0 40 JKAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1 1861382 YMJMMJHBIZCEQP-UHFFFAOYSA-N 482.030 6.531 0 40 JKAB CCCCOC(=O)COc1ccc2c(=O)c(Oc3ccc(CC)cc3)c(C(F)(F)F)oc2c1 1913209 PECBXYNGARCKTL-UHFFFAOYSA-N 464.436 5.889 0 40 JKAB Cc1cc(Oc2c(C(F)(F)F)oc3cc(OC(=O)CC(C)(C)C)ccc3c2=O)cc(C)c1Cl 1916168 ZADCECYUVKZEBI-UHFFFAOYSA-N 482.882 7.216 0 40 JKAB Cc1nc(Oc2cccc(Oc3nc(C)nc4sc5c(c34)CCC5)c2)c2c3c(sc2n1)CCC3 2106645 KGPGPUBNKKVOBH-UHFFFAOYSA-N 486.622 6.875 0 40 JKAB CC(C)OC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@H](C)Oc1ccccc1 2107977 RZDRWISMSBICMA-FQEVSTJZSA-N 491.653 7.434 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(c2cc(Cl)cc(Cl)c2)C4)cc1 2122451 HCLRQILMLBFSTJ-UHFFFAOYSA-N 454.309 6.132 0 40 JKAB biogenic COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccccc2OC)cc1 2182020 DBYVVISHHVWJQX-LCUIJRPUSA-N 479.330 5.697 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)ccc1O 2219689 VHVWVMNJXBFWDF-NRFANRHFSA-N 474.469 5.006 0 40 JKAB COc1ccc([C@H](Nc2ccccc2)[P@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)cc1OC 2264540 SZNFVEJMPHWEHP-QRRWFCJLSA-N 482.561 6.157 0 40 JKAB CN(C)c1ccc([P@](=O)(OC2CCCCC2)[C@H](Nc2ccccc2)c2ccc(Cl)cc2)cc1 2368525 XPJUEGPCAKMAKM-CMVGPNDKSA-N 482.992 7.470 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(SC)cc2)cc1 2429043 YJBAAFGDGFAVQD-VWLOTQADSA-N 471.578 5.620 0 40 JKAB COc1cc(C(=O)Oc2ccc3c(=O)c(Oc4ccc5ccccc5c4)coc3c2)cc(OC)c1OC 2430689 LXDFNVUOBNDJJJ-UHFFFAOYSA-N 498.487 5.984 0 40 JKAB CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(SC)cc1 2797134 YKDUVEFPQHABMC-UHFFFAOYSA-N 455.551 5.041 0 40 JKAB CC(C)OC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 2798811 AGTQRDZHJFGOTN-OAHLLOKOSA-N 489.519 5.847 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)cc4C)c3N2)cc1OC 3012528 KKAFQIXNXIPKNQ-RXVVDRJESA-N 474.483 5.430 0 40 JKAB Cc1ccccc1C(=O)OCc1c(-c2ccccc2)nn(C)c1Sc1ccc(Br)cc1 3048574 FJWDRIKSHILFDM-UHFFFAOYSA-N 493.426 6.666 0 40 JKAB O=C(Nc1ccc(-c2csc(NC(=O)c3ccc(Cl)s3)n2)cc1)c1ccc(Cl)s1 3210432 OPZACDSICRGUGT-UHFFFAOYSA-N 480.423 6.745 0 40 JKAB O=C(c1cc(-c2cccc3ccccc23)nc2ccccc12)N1CCN(c2ccc(O)cc2)CC1 3216491 ZKIBSVSDGPYXAQ-UHFFFAOYSA-N 459.549 5.723 0 40 JKAB CCc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(OCc4ccccc4)cc3)c2)cc1 3236039 BVVVBKMWKRUSOU-UHFFFAOYSA-N 486.593 5.881 0 40 JKAB C[C@H](OC(=O)COc1ccc(Nc2ccccc2)cc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3268360 SIEACPDMJSEXAE-AWEZNQCLSA-N 493.774 6.340 0 40 JKAB Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O[C@H](C)C(=O)Nc3cccc(Cl)c3Cl)n2)n1 3296127 HQGQQAZRFKHIAX-GFCCVEGCSA-N 467.740 5.028 0 40 JKAB Cc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3ccc(Cl)cc3)cc(=O)oc2c1 3350021 IGAKASCDYSSWNR-UHFFFAOYSA-N 460.942 5.746 0 40 JKAB COc1ccc(-n2c(SCC(=O)N(C(C)C)C(C)C)nnc2-c2ccc(Cl)cc2)cc1 3400188 SHEQGHDIQBJMIG-UHFFFAOYSA-N 459.015 5.334 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)n1-c1ccccc1 3433601 NIRJKAMMIMJEBF-FDDCHVKYSA-N 458.587 5.510 0 40 JKAB O=C(Cc1ccccc1)NC(=S)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 4091038 HWLLLGAHILZLRU-UHFFFAOYSA-N 477.414 5.246 0 40 JKAB COc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 4118429 WACCSEKBOXFYEC-UHFFFAOYSA-N 464.539 5.534 0 40 JKAB O=C(CC(=O)N1N=C(n2ccc3ccccc32)C[C@@H]1c1ccccc1)Nc1ccc(Cl)cc1 5722710 VZKAHNOMOTTXEE-HSZRJFAPSA-N 456.933 5.459 0 40 JKAB CN(C)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 6135992 QIDDVIIQYDDLQP-RPBOFIJWSA-N 490.394 5.864 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNC1CCCCC1 8432027 DFYDAKVMJHWJEW-HHHXNRCGSA-N 452.642 6.875 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(I)c3)OC2=O)cc(Cl)c1OC(C)C 8437773 BPURSHDOFBGJGD-PXNMLYILSA-N 497.716 5.085 0 40 JKAB Nc1c(C(=O)C(F)(F)F)sc2nc(-c3ccc(Br)cc3)cc(-c3ccccc3)c12 8444366 VICGAZNFOHBRTO-UHFFFAOYSA-N 477.305 6.720 0 40 JKAB O=S(=O)(c1ccc(NC(=S)N[C@H](Cc2ccccc2)c2ccccc2)cc1)N1CCCCC1 8642243 XIVLCVNSKQADTH-RUZDIDTESA-N 479.671 5.132 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)cc1 8758969 OONFWMIBNBUCEW-HXUWFJFHSA-N 471.988 6.012 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1F)c1cccc(Cl)c1 8810232 JIXPCASOSMPWKT-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccccc1OC(F)F 8835505 UYAFBENVSRNQLN-SOFGYWHQSA-N 483.323 6.381 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(Cl)c2)n1 8888292 ASMNSFCANHNDOX-UHFFFAOYSA-N 491.205 7.714 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)ccc1-c1cc2ccccc2oc1=O 8896161 KAMHGUOZNNNMPP-UHFFFAOYSA-N 498.991 6.702 0 40 JKAB COc1c(C)cccc1C(=O)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 8899997 RGANSPOGJGFBIO-UHFFFAOYSA-N 487.353 6.980 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1 8900921 LRDWAJFZFHFSKJ-UHFFFAOYSA-N 475.342 6.143 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccccc4Cl)o2)N3)C1 8919649 IAJALGRFFMPPEY-FPTDNZKUSA-N 455.023 7.632 0 40 JKAB Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)cc3O)oc2cc1C 8986432 CBSAHYSOCWCSLJ-UHFFFAOYSA-N 473.598 6.242 0 40 JKAB Cc1nn(-c2ccccc2)c(N)c1C(c1ccccc1F)c1c(C)nn(-c2ccccc2)c1N 9097091 ITOFCXRXCLNEPK-UHFFFAOYSA-N 452.537 5.159 0 40 JKAB O=C1c2n[nH]c(-c3ccccc3O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1CCc1ccccc1 9123945 HWFIAZVBBKQXIF-XMMPIXPASA-N 464.352 5.877 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c(c2=O)[C@@H]2CCCC[C@@H]2S3)cc1 9231988 IBYBHPNBTHMTGA-RTWAWAEBSA-N 493.654 5.412 0 40 JKAB O=C(O)c1cccc(Cn2cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)c3ccccc32)c1 9265316 OGIPSDDXPHUABR-ZVHZXABRSA-N 474.582 6.004 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2-c2ccccc2)cc1 9309048 GHUSLUPXJZYFAS-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CC(C)(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 9309393 GQAIELOZHBJSHU-UHFFFAOYSA-N 477.033 6.616 0 40 JKAB Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccc4ccccc4c3)c3ccccc23)no1 9392008 RXWLIRFKAYTMEZ-UHFFFAOYSA-N 484.581 5.252 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2cn(CCNC(=O)c3cccs3)c3ccccc23)c(C)c1 9394674 ANMSTRUORMAGAV-UHFFFAOYSA-N 477.655 5.789 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)NCc1ccc(F)cc1 9416436 MBLNCZGAZOXEGK-UHFFFAOYSA-N 492.963 5.068 0 40 JKAB CCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3C[C@H](C)C[C@@H](C)C3)cc21 9435830 IONSUDRYKTWKKR-HZPDHXFCSA-N 477.001 5.129 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)CC2)cc1 9492790 KJTCAUBKOGVHRF-UHFFFAOYSA-N 469.972 5.720 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 9503004 WFGYEUPBRGGBNO-UHFFFAOYSA-N 467.953 5.277 0 40 JKAB Cc1ccc(Cl)c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c1Cl 9665044 GQQBMHJDHMWQSX-UHFFFAOYSA-N 484.408 5.791 0 40 JKAB CC(C)N(C(=O)CN1C(=O)N[C@](C)(c2cc3ccccc3o2)C1=O)c1ccc(Nc2ccccc2)cc1 9721354 XMSBFYMUFVWLJI-GDLZYMKVSA-N 496.567 5.385 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1N1CCOCC1 9907754 PFUAKAWASYIXEB-UHFFFAOYSA-N 475.328 5.129 0 40 JKAB Cc1oc(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 10021926 SKPHTLCKLGXCOY-CYBMUJFWSA-N 469.469 5.236 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)nnc2-c2ccccc2)cc1C 10212515 UNOLCYHDNDEGBW-SFHVURJKSA-N 453.571 5.641 0 40 JKAB O=C(Nc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692376 WIIQSWYFGQMVTF-UHFFFAOYSA-N 477.413 5.327 0 40 JKAB O=C(COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)Nc1ncc(Cl)cc1Cl 12311528 QCUCHGORPYTOGU-OVCLIPMQSA-N 451.306 5.312 0 40 JKAB O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1CCCc1ccccc1)Nc1ccc(Cl)cc1 12469006 YUWUPTSRCONQRA-XMMPIXPASA-N 492.044 5.299 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)Cc1ccsc1)c1cccc(Cl)c1 12483445 QBEIZJOTVJYEFW-RUZDIDTESA-N 467.034 6.167 0 40 JKAB O=C(N[C@H](CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccccc1)c1ccccc1 12690964 ZIFACKWWQJQXIJ-JWQCQUIFSA-N 470.569 5.073 0 40 JKAB O=C(CSc1nnc(N2CCCC2)n1Cc1ccco1)N(Cc1ccc(F)cc1)C1CCCCC1 12732911 KTAXOMGWJRMNJQ-UHFFFAOYSA-N 497.640 5.112 0 40 JKAB CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)Sc1ncnc2scc(-c3ccccc3)c12 12757283 NNZHRXPXZGDNIP-QGZVFWFLSA-N 490.654 5.498 0 40 JKAB CC(=O)N(c1nc(/C=C2\N=C(c3ccccc3Br)OC2=O)cs1)c1cccc(C)c1C 12923066 GGLYTHDTXBDLTJ-ODLFYWEKSA-N 496.386 5.552 0 40 JKAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c1C 13030180 OPVFNEDLEJVQNB-MUUNZHRXSA-N 499.590 5.021 0 40 JKAB O=C(c1cc2sccc2n1Cc1ccccc1)N(Cc1ccc(Cl)cc1)C[C@@H]1CCCO1 13083059 NKOKCQSCUMVSAB-QFIPXVFZSA-N 465.018 6.226 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cs1 13098975 FYTPHQGHPIKRPG-GZTJUZNOSA-N 463.584 6.070 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(-c3cccc(Cl)c3)n2N)cs1 13112270 LDJJBLUEIDLFBD-UHFFFAOYSA-N 471.011 5.054 0 40 JKAB O=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 13451366 JLERVPBPJHKRBJ-UHFFFAOYSA-N 459.567 5.685 0 40 JKAB in-vivo CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495018 UVFRTAQAPYKATI-DEOSSOPVSA-N 490.627 5.569 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cccs2)c(OC)c1 13497286 XQPOVNFZSITNNA-DEOSSOPVSA-N 498.670 5.659 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2OC)cc1 13498054 VSJDHZVDCQUYTL-SANMLTNESA-N 478.614 5.141 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500159 AZKHJGXANADXLM-HHHXNRCGSA-N 484.648 5.547 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500648 NNLQSZVJADVQJB-HHHXNRCGSA-N 484.648 5.403 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2ccccn2)cc1 13502378 PWOJZVMRBYQIDV-AREMUKBSSA-N 475.658 6.099 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 13778966 RRBLMQDNOVZMLU-KIHHCIJBSA-N 495.406 5.520 0 40 JKAB Cn1c(SCC(=O)c2cccc(Cl)c2)nc2sc3c(c2c1=O)CCc1ccccc1-3 13800937 YBGIAAKXVYEYPT-UHFFFAOYSA-N 452.988 5.389 0 40 JKAB CCCCNC(=O)CCN1C(=O)c2ccccc2[C@@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 13955462 XYECYFRKBKLIGU-GDLZYMKVSA-N 481.596 5.695 0 40 JKAB O=C(COc1ccccc1Cc1ccccc1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 14022803 HTUBXYOKSPGAJK-OAQYLSRUSA-N 494.517 5.124 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccc(Cl)c(Cl)c2)cc1 14154122 CWZHNSOMAIZIIM-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB C[C@@H](Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)C(=O)Nc1ccccc1-c1ccccc1 14245130 VHFDRSRRDHOLMS-OAHLLOKOSA-N 484.071 7.103 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)COc1ccc(C2CCCCC2)cc1 14272841 NJDYSXWSBZMDJF-UHFFFAOYSA-N 458.537 5.933 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)c1 14273100 MYRVHCKUYDEZMC-UHFFFAOYSA-N 457.785 6.410 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1 14291027 ODBPKXPZGOYAKA-UHFFFAOYSA-N 481.980 5.036 0 40 JKAB O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 14399182 MURNBLDBVLULKE-UHFFFAOYSA-N 479.385 5.592 0 40 JKAB CC[C@H](C)C(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2c([C@@H](CC)OC(C)=O)cc(=O)oc12 14718755 UTENTZJIWUVVPY-KRVUPIIZSA-N 498.616 6.682 0 40 JKAB biogenic,in-vitro Cc1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccncc1 15227673 XFKGSZYZEHGBIM-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB CC[C@@H]1CCCCN1CC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C)c1)CC[C@H](C(C)(C)C)C2 15946716 DNSDVZRCKQMJSK-RBBKRZOGSA-N 495.733 6.663 0 40 JKAB Cc1cc(OC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)c2c3c(c(=O)oc2c1)CCCC3 16043195 LSITZVLLHUFTEJ-JOCHJYFZSA-N 477.557 5.227 0 40 JKAB biogenic CC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2sccc2C)N1c1ccc(Br)cc1 16292855 GEYYPQXWJGIITF-JOCHJYFZSA-N 454.393 6.055 0 40 JKAB O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1cc(Br)ccc1Cl 16545488 XFHDVFJLPMHWLS-UHFFFAOYSA-N 478.198 7.285 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccccc4)c3)nc2c1 16610936 JTIXLRSVJFKVEZ-XOVFHRFOSA-N 455.583 6.535 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1Cl 19856104 TVOJFTDTEOXFDZ-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)Cc3ccc(Cl)cc3)c2)cc1 20490259 JDFKNKADUQAMKW-UHFFFAOYSA-N 456.995 5.832 0 40 JKAB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)n3c2nc2ccccc23)cc1 21005849 JVVITHDLSWSWSU-JOCHJYFZSA-N 494.473 5.180 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)c(C)c4)cc3n2)cc1 22714172 MWCNMYMDGGXNLY-UHFFFAOYSA-N 477.996 5.554 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1Cl 22820025 URUSUTVEQMSKFQ-RMKNXTFCSA-N 499.341 7.107 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc2cc(-c3ccccc3)sc2c1=O 23127056 UTVCYHJICPCRRV-UHFFFAOYSA-N 486.416 5.155 0 40 JKAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCC(NC(=O)c4ccccc4)CC3)o2)cc1 23181069 LPJQBJLYLSGANL-UHFFFAOYSA-N 465.553 5.352 0 40 JKAB CN(C(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)[C@H]1CCCc2ccccc21 23247707 LPVNHQOVNYGQJS-NDEPHWFRSA-N 489.610 5.208 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NCc2ccc(-c3csc(C)n3)cc2)nc1 23983529 VZKVJMZYNMWAEH-UHFFFAOYSA-N 464.616 5.341 0 40 JKAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 24731055 NVIDHXDMYRZLBN-QFIPXVFZSA-N 472.495 5.529 0 40 JKAB Cc1cccc(-c2nnc(-c3ccc(C(=O)NCCCCCc4nc(-c5cccs5)no4)cc3)o2)c1 25066468 XJTAUYSXXZUMRO-UHFFFAOYSA-N 499.596 5.966 0 40 JKAB CC(=O)c1ccc(Oc2nc(C)nc3scc(-c4cccs4)c23)c(CN2CCOCC2)c1 25784760 AFNQJQHBPUZLJF-UHFFFAOYSA-N 465.600 5.555 0 40 JKAB CCCCC1=N[C@@H]2Sc3c(SCc4ccc(Br)cc4)ncnc3[C@H]2C2=C1CCC2 26464316 FTTYRLGZQIPYJM-DENIHFKCSA-N 486.504 7.172 0 40 JKAB Cc1ccc(-c2cnn3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc(C)nc23)cc1 27585840 IOEMPWFBGFERDH-UHFFFAOYSA-N 473.624 5.925 0 40 JKAB COc1ccccc1CN(C)C(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 30849991 HKZQOSCVFYHFGW-SANMLTNESA-N 481.017 5.395 0 40 JKAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 30862043 KIIOFLYVLSYNEE-CQSZACIVSA-N 498.910 5.566 0 40 JKAB Cc1cc(OCCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)ccc1Cl 31903664 BASPCGKHHDFJQX-IBGZPJMESA-N 494.422 6.641 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C(C(F)(F)F)C[C@]2(O)C(C)(C)C)cc1 32100853 QNRKLPFMNZWAPE-DEOSSOPVSA-N 462.512 5.277 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c(Cl)c1 32115497 WDEXIBGLZWKFNQ-UHFFFAOYSA-N 492.334 6.515 0 40 JKAB Cc1cc(C)cc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 33025788 UABRSHACUIOIBN-OFNKIYASSA-N 490.003 5.267 0 40 JKAB O=C(Nc1ccccc1F)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1 33026444 YSNFCQPSOMHASB-UHFFFAOYSA-N 454.914 5.423 0 40 JKAB CCN(CC)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cc(C)ccc3C)nc2c1 33077911 WMZCDCPBKGTRIG-UHFFFAOYSA-N 489.616 5.916 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Cl)c(Cl)c3)cc2Cl)cc1Cl 33385364 MCZXSZXXSXVRPR-UHFFFAOYSA-N 484.210 7.238 0 40 JKAB O=C(CSc1nncn1-c1ccccc1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 33504887 KOBJIHAOPPHXJK-MPCABEJQSA-N 485.569 5.369 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C)c1-c1ccc(F)cc1 33726341 NOODGZMIYOBGBH-UHFFFAOYSA-N 473.522 5.317 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 33738265 RRMGMMWZAPUYMG-OAQYLSRUSA-N 486.041 5.118 0 40 JKAB Brc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(-c3ccccc3)cc1)O2 34700849 YFESHSOFBQAGBB-XTEPFMGCSA-N 481.393 7.358 0 40 JKAB COc1ccccc1NC1=NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)S1 35645265 VIYPEFHOTGMMBY-HYARGMPZSA-N 450.947 6.010 0 40 JKAB COc1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)ccc1OC(F)F 36614409 KEBHHFPJFXUAPR-UHFFFAOYSA-N 459.396 5.085 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc1Br 57317036 UEZYGUNHHNFXAT-UHFFFAOYSA-N 479.168 5.800 0 40 JKAB CCN(Cc1ccccc1)[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)c1nnnn1C1CCCCC1 57589733 DMULUOALXXKQDC-AREMUKBSSA-N 470.621 5.248 0 40 JKAB C[C@H](Sc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2s1)C(=O)Nc1nccs1 59489638 PWTUIKXJAALFKH-RNVIBTMRSA-N 466.613 5.524 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2O1 64986185 SAASDRNYFVWMJY-HSZRJFAPSA-N 485.005 5.114 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)N[C@H]3CCc4ccccc43)nc3ccsc3c2=O)cc1C 67690022 SXPPLIZTPMOIOR-NRFANRHFSA-N 475.639 5.019 0 40 JKAB COc1ccccc1Cn1c(SCc2ccc(C)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 73686249 GTEOLLOJMFDSOZ-UHFFFAOYSA-N 467.594 6.049 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc(C(=O)O)cc1)CC(=O)O3 85877578 PXLRZTWYETUUBN-QFSUHYCJSA-N 492.524 5.013 0 40 JKAB CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1CC1=NCCc2cc(OC)c(OC)cc21 95099391 FBRKYRSUSJWLHH-IOZGHAEBSA-N 478.633 5.102 0 40 JKAB biogenic,in-vitro CC(C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@]45CCC[C@H]4[C@@]2(CCC(=O)[C@]2(C)CO[C@@]4(C)CC[C@@H]2O4)[C@H]1N5C3 96023779 REKWVHVBDQXQLB-WJWFMXDJSA-N 469.710 5.973 0 40 JKAB biogenic COc1ccc(OC)c(NC(=O)c2c(Nc3ccccc3)sc(C(=O)c3ccccc3)c2C)c1 96191591 OOPVOHYSLQMLNM-UHFFFAOYSA-N 472.566 6.301 0 40 JKAB O=C(CSc1nncn1-c1ccccc1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96478957 KOBJIHAOPPHXJK-AXDLSYSPSA-N 485.569 5.369 0 40 JKAB C[C@@H](OC(=O)c1cccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@@H]3C2=O)c1)C(=O)c1ccccc1 101224625 MOYAGNGTQRBWKQ-IDAKWDCBSA-N 481.548 5.188 0 40 JKAB CCOc1ccc(-c2nnc3c4cc(OC)c(OC)cc4n(Cc4ccc(Cl)cc4)cc2-3)cc1 101488867 FUIMXDJVWBUZDW-UHFFFAOYSA-N 473.960 6.321 0 40 JKAB C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N1CCCCCC1 102380610 MMKJGTBEOOCNFR-XSDIEEQYSA-N 486.657 5.488 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1cccnc1 102649104 OXJLQCNZXKSALJ-WHLCRQNOSA-N 485.515 5.636 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1 103060752 PPPMMRLXRFQCQC-NMLBUPMWSA-N 466.676 6.351 0 40 JKAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccc(Br)cc2Br)CC1=O 103719003 FPXUJXQVCOIPMV-NSHDSACASA-N 486.591 5.165 0 40 JKAB COC(=O)c1ccc([C@H]2C3=C(O)C[C@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 104082958 NWKWMMKIBJZEKK-BTYSJIOQSA-N 480.564 6.352 0 40 JKAB O=C(O)c1ccccc1-c1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)o1 106723390 NFKQGJPYIMPZIX-ODLFYWEKSA-N 484.327 5.644 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2ccc(C)cc2)cc1OCc1ccccc1 108153844 KCLJGGQVDZQERG-UHFFFAOYSA-N 487.337 5.830 0 40 JKAB CCc1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 138749360 UAYSDQJZKMUGGR-UHFFFAOYSA-N 472.994 5.053 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccc(C)cc1 216305399 PXFGQLCOTUGQPN-QHCPKHFHSA-N 471.022 5.947 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)/C(=C/c3ccccc3)c3ccccc3)c2)cc1 216400164 AYIFMACMXHDVMI-XHLNEMQHSA-N 474.604 7.416 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222669363 JFKMBCYKBBFBKL-HHHXNRCGSA-N 493.047 5.440 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222709281 JGMREAXAKVFUSU-HHHXNRCGSA-N 493.047 5.440 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)c(Br)c(C)c2)[C@H](C)C(=O)NC(C)(C)C)c1 222735772 QUIHULNEMFMBPL-LJQANCHMSA-N 489.454 5.085 0 40 JKAB CC[C@@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(C)cc(C)c1)S(C)(=O)=O 222758463 PWIIGQRDGRWEFN-PKTZIBPZSA-N 472.651 5.047 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 223234081 CJBQAJMRXJHOJR-DEOSSOPVSA-N 480.630 5.083 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 223364403 XFZQQBVINPOQJR-DHIUTWEWSA-N 459.527 5.114 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)cc(C)c1 224016767 JSZBGPXRGHJTPM-GIGWZHCTSA-N 486.656 5.409 0 40 JKAB C[C@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccco3)cc2Cl)C1 224116130 GSWINEPXIDVLTD-KTIFSJKTSA-N 467.038 5.987 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224180895 DVFDFPJXGXDQJA-MUUNZHRXSA-N 486.656 5.709 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 224485445 ATHNZEUIUSWCOZ-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224630957 HNLUSRPHKSINGP-AREMUKBSSA-N 493.047 5.446 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 224631930 DMJDACXZCKDNOU-AREMUKBSSA-N 450.623 5.098 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224644057 XHQGVCCFHMZUFG-LJQANCHMSA-N 459.055 5.439 0 40 JKAB COc1cc2c(cc1S(=O)(=O)NCCSCc1ccc(Cl)c(Cl)c1)CCCC2 224648780 SRXMLGVWLWKHFW-UHFFFAOYSA-N 460.448 5.093 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1 224667474 VDOFXJCPWMGHQM-URLMMPGGSA-N 496.680 7.359 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cc(C)[nH]c3C)cc2)cc1 224694622 SAYCQOGNUPGFIE-UIOOFZCWSA-N 454.599 6.304 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 224774020 TWDORUNZBHIDOH-UHFFFAOYSA-N 470.978 5.733 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224777907 URMSRNCPLXDUDN-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224784413 WPUPMHHNTZYYHG-NDEPHWFRSA-N 456.630 5.319 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224818258 HGFZOSSCAXIOBI-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)c2)cc1 224881139 UDJRQGKKBWUCGF-UHFFFAOYSA-N 484.883 5.600 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224919785 ANPOXLSJEUPOSA-MHZLTWQESA-N 493.047 5.500 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224943945 NCMYBYZBQDJTHR-UHFFFAOYSA-N 477.314 5.795 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1Cl 224973693 BVUVWGNGCHZEGC-DNQXCXABSA-N 460.990 5.711 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224982438 QCXOOSKJALRJIT-NDEPHWFRSA-N 488.603 5.076 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)c1 225199928 NBCUZIVCBAGHRI-LJQANCHMSA-N 487.438 5.003 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 225212881 VXXGRAGEAOMTAU-IRXDYDNUSA-N 451.007 5.293 0 40 JKAB O=C(c1ccc(Br)cc1)N1CCS/C1=C/c1csc(Nc2ccc(F)cc2)n1 225252826 IRCCSFQCEPABRA-WOJGMQOQSA-N 476.396 5.976 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225270019 MAJZAQBGWHICJE-SSEXGKCCSA-N 482.668 5.935 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 225343261 QIEVXHHCQJCOQM-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(OC2CCCC2)cc1 225366514 FAQOTMGDRNVOLV-YGPDHOBYSA-N 488.657 5.561 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)cc(C)c1Br 225568551 VESNKHAFZPRMGG-QGZVFWFLSA-N 495.845 5.040 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1)Nc1ccc(F)cc1 225602305 ADYUSYPDZDKSOJ-RPBOFIJWSA-N 477.609 5.139 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 225606984 GPRGAGRQYFSHPY-LJQANCHMSA-N 471.022 5.284 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 225643280 RNGAXDVDNYZXDG-QHCPKHFHSA-N 487.452 5.472 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 225643853 UTUGANAHCFCEFK-VGSWGCGISA-N 465.034 5.434 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225741792 HAOGAOFNBRHEAH-NDEPHWFRSA-N 486.656 5.403 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225968583 DRHHWJQVPUYSDB-FQEVSTJZSA-N 484.689 5.152 0 40 JKAB Cc1cc(Br)c2oc(-c3cccc(-c4nc5cc(C)cc(Br)c5o4)c3)nc2c1 226237407 MCCNJYPOEDIYNU-UHFFFAOYSA-N 498.174 7.445 0 40 JKAB Cc1cccc(C)c1C(=O)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)[C@@H](C)C2)CC1 244986105 JGFLECXFWFTLKV-SFHVURJKSA-N 494.989 5.186 0 40 JKAB CCN(CC)CCC[C@H](C)NC(=O)[C@]1(Cc2cccc(-c3ccccc3OC)c2)CCCO1 257224525 FCDYLUKSDFMZAY-RBISFHTESA-N 452.639 5.081 0 40 JKAB CC(C)c1ccc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(CCc3ccccc3)n2)c1 257225022 FEMSIVCRYGXFEG-UHFFFAOYSA-N 458.533 6.186 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3ccc(Cc4ccccc4)nc3)o2)c1 257322879 WHUMSWZXXIURFD-HHHXNRCGSA-N 467.569 5.627 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1 257511558 PGOYMURMZNDHNS-CPJDOEAKSA-N 472.710 6.206 0 40 JKAB biogenic COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCC[C@H](C)C4)cc3)CCCCC2)cc1 260814634 LTTRSIRLOHIEDM-QHCPKHFHSA-N 464.650 6.037 0 40 JKAB COc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccc(Cl)cc1 408549968 ADAOVTSJWJBHPO-UHFFFAOYSA-N 499.803 5.386 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(C)cc2)cc(Br)c1OCc1ccc(C)cc1 408551695 FKQZIUPYKPHPHO-UHFFFAOYSA-N 454.364 6.296 0 40 JKAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1Br 408556513 JEBCCBVRAWIFLK-UHFFFAOYSA-N 497.773 5.076 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3ccc([C@H]4SCC(=O)N4CCc4ccccc4)cc3)CC2)c1C 408618549 KBFPJADUXYMCMR-SSEXGKCCSA-N 499.680 5.083 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1 408621662 NDBUJTSGIJQIFB-ATACATFBSA-N 475.588 6.126 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)cc1 408665542 FSQXYMHHXRGVTE-UHFFFAOYSA-N 452.510 5.517 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(Cl)cc2)c1 408694673 LQZRNVHYJFSGHL-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3c(C)cccc3C)nn2-c2ccc(Br)cc2)cc1 408696344 ABXMYCSFGGLQKW-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB O=C(Nc1ccccc1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408696615 BERYWBDFZPGZND-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cc(C)ccc3C)n2)c1 408698901 SSUPXIUXDOKLFG-UHFFFAOYSA-N 462.937 5.474 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 408782369 HLKJONWTCAGMIK-HSZRJFAPSA-N 467.388 5.476 0 40 JKAB CCOc1ccc(-c2nc(Nc3ccc(I)cc3)sc2CC(=O)O)cc1 408892476 ZUJWEYNULQFRSG-UHFFFAOYSA-N 480.327 5.184 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCc1cccc(C)c1 408985903 BKALEHGXIRKXRT-UHFFFAOYSA-N 460.599 6.619 0 40 JKAB COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1 409048647 UBEPDJDVKQKZKA-NSIYGSDQSA-N 489.571 5.514 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)Cc2ccccc2)c(C)c1 409071615 OSKGOPQDEPYXFG-UHFFFAOYSA-N 450.604 5.058 0 40 JKAB Cc1cccc(NCc2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)c1C 409110526 DMHUSEXZSGIZDL-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccc(Cl)cc1 409130997 JCDZYSBGIGZBBN-BUVRLJJBSA-N 486.033 6.934 0 40 JKAB C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21 409143063 YVMXFQICLCPGNY-ICODJCHTSA-N 494.016 5.937 0 40 JKAB Cc1cccc(OCc2nn(CC(=O)Nc3c(C)cc(Br)cc3C)c(=S)o2)c1 409158710 YJBSUPBEKIRYQY-UHFFFAOYSA-N 462.369 5.111 0 40 JKAB Cc1c(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccccc1 409193382 JTSFXCIFUZZPHL-BUVRLJJBSA-N 458.970 6.892 0 40 JKAB CC(C)Oc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409215045 ZWRGRGRVVBGWGF-RQZCQDPDSA-N 452.757 6.131 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc2ccccc2c1 409229202 LDUSBXHIFRJLJB-WGOQTCKBSA-N 478.548 5.829 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O 409378639 QSLLECCYDQZLBO-FMQZQXMHSA-N 489.336 5.083 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)c(C)c1)c1ccc(C)c(C)c1 409389278 OBWPNDXYHNJYAM-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2Cl)c1 409409647 JDJSRAMTBPMEPV-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1 585267481 NUIXFOZJAGMRCR-PMERELPUSA-N 489.587 6.003 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)C1 643573685 IPQVLDPMIGAVPA-UHFFFAOYSA-N 488.676 5.549 0 40 JKAB CCCC[C@H](CC)COc1c(Br)ccc2c(OC[C@H](CC)CCCC)c(C=O)ccc12 1776010841 CLGFLHXLRQQTEH-RTWAWAEBSA-N 491.510 8.605 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4O)c3n2)c1 883775 PKVFZZICOHAPKN-UHFFFAOYSA-N 462.815 5.035 0 40 JKAB COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1ccccc1O 915879 KYLJOHQJQQIMQR-GOSISDBHSA-N 474.586 5.385 0 40 JKAB COc1cc(NC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)cc(OC)c1OC 999525 HIGSROFOQFRKQW-FXAWDEMLSA-N 490.482 5.130 0 40 JKAB Cc1ccccc1[C@H](C(=O)NCc1ccccc1)N(C(=O)Cc1cccs1)c1ccccc1 1331606 PYPINNCTXXDRBB-HHHXNRCGSA-N 454.595 5.690 0 40 JKAB CCOc1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)c1 1332054 LDCJSRWBLHRUFO-RUZDIDTESA-N 488.494 5.180 0 40 JKAB Clc1ccc(CN(Cc2ccco2)[C@H](c2cccs2)c2nnnn2C2CCCCC2)cc1 1338551 ZLMDNJBZDBIFSC-HSZRJFAPSA-N 468.026 6.278 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)c1 1339533 PXGPUKAEHJUCGH-UHFFFAOYSA-N 480.615 5.087 0 40 JKAB O=C(CSc1ncnc2c(-c3cccs3)nsc12)Nc1cc(C(F)(F)F)ccc1Cl 1358731 AZMNFTMJNVMMHI-UHFFFAOYSA-N 486.953 6.218 0 40 JKAB O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 1401242 ZKZJSURLJGPKRL-UHFFFAOYSA-N 467.321 5.860 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OCc4ccc(Br)cc4)cc(O)c3c2=O)cc1OC 1447826 VHWTVJPQKHECFQ-UHFFFAOYSA-N 497.341 5.833 0 40 JKAB biogenic CCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@H](C(C)(C)C)C3 2183463 HDLFPYLWKXKXDG-KRWDZBQOSA-N 470.660 5.313 0 40 JKAB CCOC(=O)CSc1nnc2c3c4c(sc3nc(-c3ccccc3Cl)n12)CCCC4 2210292 ZVDODZKNFCQKNB-UHFFFAOYSA-N 458.996 5.193 0 40 JKAB Cc1ccc([C@]2(C)CC(C)(C)N(C(=O)CSc3nc4ccccc4o3)c3ccccc32)cc1 2230244 SMGKXNBNNYANEB-NDEPHWFRSA-N 456.611 6.750 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 2240656 IQBYYSGMAOOFAK-BJKOFHAPSA-N 477.351 5.806 0 40 JKAB Cc1ccc(-n2c(N)c(C(=O)NCc3ccccc3Cl)c3nc4ccccc4nc32)cc1C 2245760 NINXTFYPXXGFKA-UHFFFAOYSA-N 455.949 5.356 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccc(C)cc1 2246300 SBWZDJIJXAIFGG-DQEYMECFSA-N 487.028 6.830 0 40 JKAB O=c1c2c(nc(SCCc3ccccc3)n1Cc1ccco1)-c1ccccc1CC21CCCC1 2247842 HXLAVNLMKSPILD-UHFFFAOYSA-N 468.622 6.254 0 40 JKAB CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)CSc1nnc2sc3ccccc3n12 2336969 CJIBEZPKXRWAOG-NDEPHWFRSA-N 498.677 6.558 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 2348452 PMYJTNJGSJJDLT-UHFFFAOYSA-N 472.467 5.823 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccccc2)cc1 2406998 BDSNIOZGIWBDDK-HSZRJFAPSA-N 490.353 5.352 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2ccc(C)cc2Br)cc1 2428318 MDYBBIGVYSGCTR-UHFFFAOYSA-N 493.401 6.002 0 40 JKAB COc1ccccc1-c1nnc(SCc2ccc(Br)cc2)n1-c1ccc(Cl)cc1 2439364 LNVZYZBJTRBCCN-UHFFFAOYSA-N 486.822 6.651 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)(C)C)nnc2-c2cnccn2)cc1 2440528 YDBVKXGOLXRZFV-UHFFFAOYSA-N 458.591 5.061 0 40 JKAB Cc1nn(C[C@@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c(C)c1Cl 2809372 NLIJUHDWGGBMDX-LLVKDONJSA-N 480.400 5.589 0 40 JKAB CCc1ccc(NC(=O)[C@@H](CC)Sc2nc3ccccc3c3nc(-c4ccccc4)nn23)cc1 2969575 YNFHVGJNCRXSSD-HSZRJFAPSA-N 467.598 6.016 0 40 JKAB O=C(NCCCCCCNC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 3028392 PDBGDSDRRIHJFI-UHFFFAOYSA-N 462.204 6.020 0 40 JKAB COc1ccc(NC(=S)NNP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)cc1 3205849 AREQHSMVFHFHNA-UHFFFAOYSA-N 463.499 5.792 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(Nc3ccccc3C)s2)c2ccccc2)c1 3220913 MXJUEYNHMXZACQ-JOCHJYFZSA-N 460.628 6.679 0 40 JKAB COc1ccc(-c2cc(C(=O)OCc3nc4ccccc4s3)c3ccccc3n2)cc1OC 3256024 KTVSWDAREIQRCK-UHFFFAOYSA-N 456.523 5.886 0 40 JKAB Nc1c(C(=O)c2ccc(F)cc2)sc(Nc2ccc(Cl)cc2)c1-c1nc2ccccc2s1 3265021 ZYUFYESMXUDCJA-UHFFFAOYSA-N 479.989 7.374 0 40 JKAB Cc1ccc(-c2csc(NC(=O)[C@H](Nc3ccc(C(F)(F)F)cc3Cl)C(C)C)n2)cc1 3300601 DXVNXCDDVXUNLD-LJQANCHMSA-N 467.944 6.866 0 40 JKAB CCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)c2ccc(CC)cc2)cc1 3355806 IVYVPWKKFILYMH-UHFFFAOYSA-N 487.625 6.091 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)N=C2SCC(=O)NC2CCCC2)cc1 3361577 JNPWQMOIFHAXQG-BKUYFWCQSA-N 488.440 5.838 0 40 JKAB CC(=O)c1ccccc1OCCSc1nnc(SCCOc2ccccc2C(C)=O)s1 3443305 PTEANHNYBFWDIU-UHFFFAOYSA-N 474.629 5.286 0 40 JKAB Cc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)cc1 4078770 VWRCDZREORZAJI-UHFFFAOYSA-N 450.951 5.797 0 40 JKAB aggregator O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 4109617 FMJITTSDPGYPFB-LFYBBSHMSA-N 451.979 5.016 0 40 JKAB CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Cl)cc2)cc1 4118402 AGXMZNFWRRKRCO-UHFFFAOYSA-N 456.903 5.280 0 40 JKAB biogenic COc1ccc(-c2nc3cc(C)ccn3c2NC(=O)COc2ccc(Cl)cc2Cl)cc1 4791081 MJCLQWKPJDOZBG-UHFFFAOYSA-N 456.329 5.643 0 40 JKAB CN1[C@H](CC(O)(c2ccccc2)c2ccccc2)CCC[C@H]1CC(O)(c1ccccc1)c1ccccc1 5046308 PLTQDLKETZLMFE-ACHIHNKUSA-N 491.675 6.492 0 40 JKAB Cc1cc(C)c2cc(CN(CCc3ccccc3)S(=O)(=O)c3cc(Cl)ccc3C)c(=O)[nH]c2c1 6407536 ONFQEXUGFSECMO-UHFFFAOYSA-N 495.044 5.540 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc(C)ccc3[nH]c2=O)c(C)c1 6408334 GTDDNEXSDIICGZ-UHFFFAOYSA-N 478.589 5.292 0 40 JKAB CCCc1nc2ccc(NC(=O)Nc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1 6510937 YTXOGHPVYNSDLZ-UHFFFAOYSA-N 488.591 6.708 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1sc2cc(C)ccc2c1Cl 6599527 MBWVTDZCGLPSHR-UHFFFAOYSA-N 455.988 7.021 0 40 JKAB Nc1c(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)sc2nc(-c3cccs3)ccc12 8451028 OFKLOYQQUGCPSO-UHFFFAOYSA-N 498.349 6.641 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)c3ccc(OC)cc3)N(c3ccccc3)C2=O)cc1 8765904 IXZDKNGCSGARKK-XQNSMLJCSA-N 458.539 5.064 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1ccc(-c2ccccc2)cc1 8782969 ONEZUYBRTVTAET-GDLZYMKVSA-N 451.497 5.500 0 40 JKAB C[C@@H](Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)C(=O)Nc1ccccc1F 8943992 YDTMCMVMPYPUBK-SECBINFHSA-N 460.408 6.228 0 40 JKAB CCOC(=O)COc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 8990097 QZFUOROTLIJODS-UHFFFAOYSA-N 462.343 6.273 0 40 JKAB CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCNC13CC4CC(CC(C4)C1)C3)c1ccccc1S2 9007739 LYKXBCLPTBVDCQ-UHFFFAOYSA-N 491.657 6.333 0 40 JKAB CC(C)Oc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 9008338 KJAOXEXEPVKHLZ-UKILVPOCSA-N 481.365 6.618 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SCc3ccc(F)cc3)c1C2 9116364 VCISFTILQLZQIU-UHFFFAOYSA-N 463.509 5.606 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3cccc(C)c3)n2C)cc1 9167866 ZIKUWZDVTMKCOQ-VWLOTQADSA-N 497.624 5.269 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccc6ccccc6n5)nc4c32)cc1 9185477 WJLZBCFEYKKQQE-XMMPIXPASA-N 473.492 5.340 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)ccc1OCCC(C)C 9193221 FOFYLAUFLNUUNR-AREMUKBSSA-N 484.552 5.680 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2ccccc2Cl)cc1 9295385 PLCVYJVWHOTTOF-XZOQPEGZSA-N 492.004 5.217 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3c(F)cccc3F)n(-c3ccccc3)c(=O)c2c1C 9315625 ZXRLFKQECHQHIW-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 9358808 GDZBUUAMSJWQRG-UHFFFAOYSA-N 450.281 6.709 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1nnc(SCC(=O)Nc2cc(C)ccc2C)s1 9365128 YLROSZHIWHYREP-UHFFFAOYSA-N 478.599 5.300 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)c(Cl)c1 9390473 NHPPISAFAHZNDL-UHFFFAOYSA-N 497.334 5.206 0 40 JKAB O=C(c1sc2ccccc2c1Cl)N(Cc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 9424191 BSAIXYNQDZRONH-OAHLLOKOSA-N 454.400 5.038 0 40 JKAB CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)n1 9431778 VZLVPCWRKGLZBB-UHFFFAOYSA-N 472.353 6.125 0 40 JKAB Cc1ccnc(O[C@H](C(=O)O)[C@](SCc2ccccc2)(c2ccccc2)c2ccc(F)cc2)n1 9434698 XEIWZNDIXNFDDV-SQHAQQRYSA-N 474.557 5.633 0 40 JKAB COc1ccc(Cn2c([C@@H](CCSC)NC(=O)c3ccccc3)nc3ccccc32)cc1F 9493562 NHGCVIANFKAKMD-JOCHJYFZSA-N 463.578 5.457 0 40 JKAB CCOC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 9531143 BWNMZMMVRVNCFN-UHFFFAOYSA-N 460.965 5.520 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S[C@H]2CCOC2=O)n1-c1ccc(Oc2ccccc2)cc1 9545017 RYYAMDODBHKGCU-QFIPXVFZSA-N 493.972 5.796 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 9572383 DGAXTUOVRRBXGS-UHFFFAOYSA-N 498.381 5.270 0 40 JKAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1SCc1ccsc1 9714186 ANGBFIKYSPCKKT-UHFFFAOYSA-N 460.628 6.278 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)cc1 9741996 COLASYUJGURWLW-UHFFFAOYSA-N 450.922 5.643 0 40 JKAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCC(c2nc3ccccc3s2)CC1 9798301 LWQHZHKEIQAHDY-UHFFFAOYSA-N 477.611 5.117 0 40 JKAB CC(C)(C)OC(=O)N1[C@H](c2ccc(Cl)cc2)SC[C@H]1C(=O)NCc1ccc(F)cc1 9851177 DOWFWXKKBKPDMT-ICSRJNTNSA-N 450.963 5.147 0 40 JKAB Cc1ccc(C(=O)n2nc(NCc3ccccc3Cl)nc2NCc2ccccc2Cl)cc1 9948578 JSYNPNCSSDZABB-UHFFFAOYSA-N 466.372 5.806 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N(CCc2ccccc2)Cc2ccccc2)n1C 9953353 BFIMHOZSWHGIKL-HXUWFJFHSA-N 460.603 5.136 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC 9973096 UBRJIMWDOCJAEO-LPXFMOJISA-N 466.386 6.416 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc(Br)cc1 10059522 CESVCYIPZLXTEG-HHHXNRCGSA-N 486.365 5.610 0 40 JKAB CCCCOc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 10130361 SBMNOCOYOAMJQH-UHFFFAOYSA-N 484.504 5.670 0 40 JKAB Cc1cccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)c1C 10365637 XTISPDMJBYQTJJ-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB CC[C@@H](CNC(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1)c1ccccc1 10440524 HVYPTVRNVBEUAN-FQEVSTJZSA-N 490.604 5.388 0 40 JKAB CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1-c1ccc(Cl)cc1 11063899 AYNLLXYGSGPNEL-UHFFFAOYSA-N 477.033 5.959 0 40 JKAB COc1cc([C@H]2c3cccn3CCN2C(=O)Nc2ccc(Cl)c(Cl)c2)cc(OC)c1OC 12344760 XKPWEKOKBNVZFM-NRFANRHFSA-N 476.360 5.458 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1cccc(Cl)c1Cl 12486753 QXSZVTABTXYTKP-UHFFFAOYSA-N 458.345 6.474 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3ccc(C)cc3)(N3CCCCC3)C(C)(C)C)ccc21 12524745 GVXMHEWJMHYEPP-UMSFTDKQSA-N 471.629 8.480 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(-c4cc[nH]n4)cc3)ccc2Cl)cc1 12534956 MOSAOPGCFWKBLM-UHFFFAOYSA-N 496.976 5.182 0 40 JKAB Cc1cc(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(C)n1C[C@@H]1CCCO1 12634686 ZNPYAGLBXOKWLC-QHCPKHFHSA-N 472.610 6.581 0 40 JKAB Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1ccc(Cl)c(Cl)c1 12654143 KCRXVOXCVGQUFQ-UHFFFAOYSA-N 466.397 6.597 0 40 JKAB Cc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2cccs2)cc1 12708595 GZWITYOJRBKONV-QHCPKHFHSA-N 489.062 5.016 0 40 JKAB Cc1ccnc2nc(C(=O)N(Cc3ccccc3)c3nc(-c4ccc(Cl)cc4)cs3)nn12 12761595 QCFKQQHXHMVKLM-UHFFFAOYSA-N 460.950 5.057 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccoc2C)n1Cc1ccccc1 12789751 SGUAXEATLBHUME-ICSRJNTNSA-N 474.630 6.528 0 40 JKAB C[C@]12C(=O)N(Cc3ccccc3)CC(=O)N1C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 12871341 GSYWAGSJTWXNKU-KMRXNPHXSA-N 469.972 5.053 0 40 JKAB biogenic CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OCc5ccc(F)cc5)ccc4[C@H]3CC[C@]12C 12873993 IYDDXZIYBLCCFG-BOJCFLQHSA-N 464.621 7.363 0 40 JKAB biogenic COc1ccc(Cc2nc(N[C@@H]3CCC[C@H](C)[C@@H]3C)c3c4c(sc3n2)CCC4)cc1OC 13146345 UKNRZCHDOZOWPE-TXPKVOOTSA-N 451.636 6.025 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495772 FLHIEQCHFITCEH-HSZRJFAPSA-N 476.650 5.462 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4[C@@H](C)CCC[C@H]4C)n12)CCCC3 13502528 RUIIJSNVEZULJO-GASCZTMLSA-N 457.669 5.223 0 40 JKAB Cc1ccc(NC(=O)CSc2ncnc3c(-c4ccc(F)cc4)nsc23)c(Br)c1 13510957 JEUZXWYENUWDBC-UHFFFAOYSA-N 489.395 5.694 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccco2)c(Br)c1 13683905 UYMKVJCAIRJQKY-UHFFFAOYSA-N 471.351 5.113 0 40 JKAB COc1cccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)c1 13769971 CXWWXEGYPZXFOX-UHFFFAOYSA-N 454.570 5.990 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C)c(Cl)c3)cc2)c(C)c1 13936321 HKMKXGMRSFVFFE-UHFFFAOYSA-N 474.051 6.183 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(-c5cccc(F)c5)o4)cc3)CC2)cc1 13946353 RJYMCLQOPJNMPI-UHFFFAOYSA-N 499.542 5.309 0 40 JKAB CC(C)c1ccc(O[C@@H](C)C(=O)Nc2ccc(NC(=O)[C@@H](C)Oc3ccc(C(C)C)cc3)cc2)cc1 14040415 UXECWSAGKXYYDI-SZPZYZBQSA-N 488.628 6.745 0 40 JKAB CCCCCn1nc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c2ccccc2c1=O 14067909 KWJVIBLNFDRWSE-UHFFFAOYSA-N 460.603 5.216 0 40 JKAB CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1CC 14085448 HWUTUAQPBFVNFQ-UHFFFAOYSA-N 451.379 5.401 0 40 JKAB Clc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C[C@H]2CCCO2)cc1 14140468 AKTXABSYEIBXOZ-GOSISDBHSA-N 453.955 5.120 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2cccc(Oc3ccccc3)c2)NC(=S)N1 14170932 TUNUKVOBMHKXKR-QFIPXVFZSA-N 483.515 5.929 0 40 JKAB CCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@H]3C)cc2)cc(OCC)c1OCC 14277315 ANRDDEBCWOLRDL-GOSISDBHSA-N 485.650 5.388 0 40 JKAB O=C(N[C@H](OC[C@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1cccc(Cl)c1 16041302 DWGJOEKNMCQDLE-UWWQBHOKSA-N 454.225 5.047 0 40 JKAB biogenic CCOc1ccc(C(=O)Nc2cccc(-c3nc4cc([C@H](C)CC)ccc4o3)c2)cc1Br 16610792 HSOPGRNFYDPCTL-MRXNPFEDSA-N 493.401 7.422 0 40 JKAB CCOC(=O)c1c(N[C@@H](NC(=O)c2cccs2)C(=O)c2ccc(C)cc2)sc2c1CCCC2 16735290 DVFBSMQJDHLYFL-JOCHJYFZSA-N 482.627 5.224 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@@H]1c1ccccc1Cl 17243868 RDQKREKOMJRAMP-OAQYLSRUSA-N 477.977 5.596 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)c1nnc(-c2cccs2)o1 17664535 JTOHFGNRWJVQCC-HNNXBMFYSA-N 463.563 6.097 0 40 JKAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 18213528 KSJSMYGLWOCZQQ-UHFFFAOYSA-N 485.934 5.036 0 40 JKAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(N(Cc3ccccc3)Cc3ccccc3)c2c1 19792138 ANRGMFJUNNXHGJ-UHFFFAOYSA-N 468.553 5.795 0 40 JKAB COc1ccccc1N(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 19856125 FWMPSGHYZYCMQU-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc(C)c1Cl 20411104 YSKSZYAHPQLXEW-UHFFFAOYSA-N 455.923 5.429 0 40 JKAB Cc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c2ccccc2)cc1 20490070 POQCCCJDYMKZSX-AREMUKBSSA-N 497.060 5.096 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2Cc2cccc(Cl)c2)CN1c1cccc(C(F)(F)F)c1 21167753 ZOZQRZFOUKMJTK-KRWDZBQOSA-N 469.894 6.277 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Br)c(OCc2ccccc2F)c(OCC)c1 22109837 YBDAKPZXVFDPRM-UHFFFAOYSA-N 495.418 5.516 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22430508 XMSBVQYFLXGVNJ-QFIPXVFZSA-N 480.630 5.083 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)sc(C)c1C 22532708 ICMVLGNOGOTUMA-UHFFFAOYSA-N 451.935 5.667 0 40 JKAB CCOc1ccc(-c2nc(CN3CCN(Cc4nc5ccccc5s4)CC3)cs2)cc1OC 22917589 GTYZRFNXYHOPBW-UHFFFAOYSA-N 480.659 5.145 0 40 JKAB FC(F)(F)c1cccc(-c2noc(CCCN3CCN(C/C=C/c4ccccc4)CC3)n2)c1 22929788 WSUVIMSKGDKQSW-WEVVVXLNSA-N 456.512 5.019 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1nc(-c2ccncc2)no1 23076085 LSSYOKNEJAOQBA-CQSZACIVSA-N 462.485 5.511 0 40 JKAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCc2sccc2[C@H]1c1ccccc1 23989455 WUTWJSRQPOPLRK-AREMUKBSSA-N 479.605 5.149 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)N3CCC(Cc4ccccc4)CC3)nnc2-c2ccncc2)cc1 24713567 PFTJLDWSPXMDFR-JOCHJYFZSA-N 497.668 5.600 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1C(=O)N1CCCCCC1 26120851 OEAQINZFMJTBNP-UHFFFAOYSA-N 473.447 5.532 0 40 JKAB O=C(COc1ccccc1F)Nc1nc(-c2cccs2)c(NC(=O)c2ccc(Cl)cc2)s1 27015854 CFQZZGWZINVPSC-UHFFFAOYSA-N 487.965 5.934 0 40 JKAB CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1C 27017760 JNURMYJJNVYPHU-PCLIKHOPSA-N 478.577 5.017 0 40 JKAB Cc1ccc(NC[C@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3cc(C)cc(C)c32)c(C)c1 28296671 AJOJYCSMLPILLC-NDEPHWFRSA-N 474.648 7.682 0 40 JKAB Cc1ccc(C)c(-c2nn(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c3ccccc23)c1 29028794 OHMCPWZCZLSOIW-UHFFFAOYSA-N 492.545 5.479 0 40 JKAB CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Cl)c1OCc1cccc(F)c1 33699701 ZYYKYCXRIUIGII-UHFFFAOYSA-N 499.051 5.950 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 39852254 NHTAOIGOEMHLIU-UHFFFAOYSA-N 477.895 6.534 0 40 JKAB COc1ccc(CC(=O)Nc2cnc(C)n2-c2nc(-c3ccc(Cl)cc3)cs2)cc1OC 41124328 CYQAOELSZVUPMM-UHFFFAOYSA-N 468.966 5.156 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57642007 QPAAJYNHUVGIJB-SANMLTNESA-N 484.648 5.790 0 40 JKAB COc1ccc(-c2nn(CN3CCN(c4cccc(Cl)c4)CC3)c(=S)n2C(C)C)cc1 57911274 USRSMBQOOGWCJS-UHFFFAOYSA-N 458.031 5.104 0 40 JKAB Cc1nc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)sc1C(=O)N(C)C 61945025 CZENQEBSMFTWFN-KSOQVBKSSA-N 492.595 6.233 0 40 JKAB COc1ccc(CCNC(=O)c2scc(-c3ccc(Cl)cc3)c2-n2cccc2)cc1OC 64472786 FCJHKCWTRWQUIL-UHFFFAOYSA-N 466.990 5.849 0 40 JKAB O=c1c2ccccc2nc(SCc2ccc(F)cc2Cl)n1Cc1ccc2c(c1)OCO2 67259413 BPQUDNICJNMFLB-UHFFFAOYSA-N 454.910 5.258 0 40 JKAB O=C(Nc1nccs1)c1cc2cc(Br)ccc2o/c1=N\c1cc(F)cc(F)c1 67295311 KLMNORYMSOKPNJ-MOHJPFBDSA-N 462.275 5.415 0 40 JKAB O=C(Nc1nccs1)c1cc2cc(Br)ccc2o/c1=N\c1cc(F)ccc1Cl 67295317 MLEYABORDHORTC-MOHJPFBDSA-N 478.730 5.929 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3ccsc3c2=O)ccc1F 67673698 CVHOYLHMOAYCGR-UHFFFAOYSA-N 477.945 5.418 0 40 JKAB CC(C)c1ccc([C@H]2C[C@@H](c3cc(Br)ccc3OC(F)F)n3nnnc3N2)cc1 72332431 BNNXXLMLYNBKGT-SJORKVTESA-N 464.314 5.307 0 40 JKAB COc1ccc(Cn2c(SCc3ccccc3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 73686324 WKYGEPGJBUXFPY-UHFFFAOYSA-N 453.567 5.741 0 40 JKAB CC1=Nc2c(c(O)nn2[C@H]2CCOC(C)(C)C2)[C@H](c2ccccc2OCc2cccc(F)c2)S1 95478071 FGZUJVZLUORXEK-CVDCTZTESA-N 481.593 6.323 0 40 JKAB O=C1/C(=C/c2ccc(Cl)c(Cl)c2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 95949648 CBFYZZBYZWTTAW-VCHYOVAHSA-N 462.254 6.740 0 40 JKAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(Br)cc1 100394768 ZZKQZELTJSKFIH-IAGOWNOFSA-N 476.754 5.044 0 40 JKAB Cc1ccc(Nc2nc(COC(=O)CC34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)cs2)cc1 102267762 OFGURKQIZLAICU-TWVWUCKLSA-N 475.452 6.362 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(C)cc4)C3=C(O)C2)cc1OC 104156005 RIEGWUUUQRRQJT-YKGWIAGDSA-N 482.580 6.582 0 40 JKAB O=C(c1ccccc1)[C@H](OC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)c1ccccc1 104532994 OXVYGEIGIWIHMI-CLGSYFGSSA-N 453.376 5.888 0 40 JKAB CCOC(=S)S[C@@H]1C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OC(C)=O)CC[C@H]4[C@@H]3CC[C@@H]2CC1=O 118932306 GAIUIGKBBLJCQM-KSCVKDAGSA-N 452.682 5.563 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 169748427 JXSVIVRDWWRQRT-SFWVBPNUSA-N 488.709 5.033 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O)c1ccccc1 216281931 KBWKLKZOMMRZLN-AUJBFMOVSA-N 480.674 5.188 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222663602 NMQKJSJEUDPLGX-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 222798141 HKGPWQFXTSUYHL-OAQYLSRUSA-N 451.394 5.013 0 40 JKAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)c1ccc2c(c1)CCCC2 223070774 QKZLLKVVFDPLKI-RUZDIDTESA-N 484.662 5.020 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccccc1 223398203 SFUPJBAAHVICIR-NSOVKSMOSA-N 460.606 6.198 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 223401797 FWGZWTBHHMUGLW-HXUWFJFHSA-N 451.394 5.094 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 223422227 DRKXIAWVNDMREY-AJTFRIOCSA-N 493.047 5.582 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)c2C)cc1 223436600 OSXFRHIRCVCWMR-NRFANRHFSA-N 450.604 5.521 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)cc1 223456353 PDIRYAFTRCUIOL-ZEQRLZLVSA-N 458.612 5.702 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c2ccccc2O1 223597072 OJYNXJDTUGWGOO-RUZDIDTESA-N 492.641 5.389 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 223849008 GLIOGSYHSSPPHU-QFIPXVFZSA-N 483.867 6.303 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223861713 UAFBCRJRYZEJSI-QGZVFWFLSA-N 463.449 5.777 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)c(C)c1 223996626 ZRJNCMHMLSIQJF-FUFSCUOVSA-N 486.656 5.409 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC2CCCC2)c1 224032458 PNEWYMDQAGKDDN-OAQYLSRUSA-N 464.650 5.401 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)o1 224116371 ISCRBCDLJPSSQU-MZXZQTHYSA-N 481.065 6.296 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 224179388 AZCOSRNMVDPWQQ-VWLOTQADSA-N 463.021 5.437 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c1 224184585 WJBBJIIDIOJIMS-DHIUTWEWSA-N 475.957 5.870 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 224190231 QSXOHNKFIVLKNI-PMERELPUSA-N 492.663 6.327 0 40 JKAB COc1ccc(C(=O)NCc2ccccc2Cl)cc1COc1ccc(-c2ccccc2)cc1 224214102 DSJVNSNAYHABOI-UHFFFAOYSA-N 457.957 6.525 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224387253 XRWXAWJPLQBGEL-AREMUKBSSA-N 493.047 5.582 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccncc2)c1C 224557570 DJHTYKDBPLNJEN-IZZNHLLZSA-N 469.614 5.129 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224678780 QQXWSUKYSZOYND-QFIPXVFZSA-N 452.664 5.403 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224808232 UKJVRBYKWZPRCU-HXUWFJFHSA-N 487.040 5.374 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224835792 KITNALNRMOJSSC-NDEPHWFRSA-N 456.630 5.401 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)Nc1cc(C(F)(F)F)ccc1Cl 224877720 OSZUKXLUGPACKS-UHFFFAOYSA-N 473.676 6.348 0 40 JKAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCN(Cc2ccc(Br)cc2)CC1 224917727 CEXRPHXXFBYERV-UHFFFAOYSA-N 491.842 5.472 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225006486 ATBZXYXFQFKJDU-DEOSSOPVSA-N 491.072 5.969 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225026703 JTLDNFZBQNIWLL-XMMPIXPASA-N 471.041 5.592 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 225143411 QWUWKRCIKADBTK-HXUWFJFHSA-N 479.020 5.738 0 40 JKAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 225150261 OSDZFJFXMVSPTF-CCLHPLFOSA-N 456.586 5.853 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225170383 ATVIXZIJSOGHEF-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225242956 DDUUMSZHDQLMIP-JKSUJKDBSA-N 485.452 5.698 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 225301315 OCDABSWPRRERBJ-ZWKOTPCHSA-N 495.447 5.493 0 40 JKAB COC(C)(C)CCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCCC2)cc1Cl 225527895 QNEAKSDYGKNQGL-UHFFFAOYSA-N 450.406 6.638 0 40 JKAB C[C@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)C1 225529536 ITROJRLYUVYLAP-FQEVSTJZSA-N 489.487 6.945 0 40 JKAB C[C@@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1 225574672 IZJYKFQFFWEUOJ-OAQYLSRUSA-N 454.586 5.156 0 40 JKAB Cc1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc(C)c1OCc1ccccc1 225583365 ZRVDCLGHWKPERV-UHFFFAOYSA-N 484.423 6.876 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)c2)cc1 225586206 IDJQVDIXADJQHL-UHFFFAOYSA-N 499.017 5.244 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225606670 ZZPBXYWGVHPPSB-SFHVURJKSA-N 477.476 6.165 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225697739 WVYZVXXZJDSCDK-QGZVFWFLSA-N 467.462 5.211 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@@H]2O[C@@H]3c4cccc(O)c4O[C@@](C)(Cc4ccc(F)cc4)[C@H]3C[C@@H]2C1 257247394 IYVVSTRKZPKAGA-OJWSHTDTSA-N 483.580 5.628 0 40 JKAB CCn1cc(CCc2nc(NCCOc3ccc(Cl)cc3)ncc2C(=O)O)c2ccccc21 257262918 LNQDIEGGULOEHJ-UHFFFAOYSA-N 464.953 5.079 0 40 JKAB CC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cccc(Cl)c1)S(C)(=O)=O 260798379 SKXHDQBAWZFOMJ-LEWJYISDSA-N 479.042 5.083 0 40 JKAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)Nc1ccc3c(c1)oc1ccccc13)O2 260846227 JHRVJINTKHDQGV-XMMPIXPASA-N 478.570 5.049 0 40 JKAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1OC(F)F 408599880 NOEMULUJEBMPHT-UHFFFAOYSA-N 489.331 5.033 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408641357 KAYUNMZLXFTKFO-IBGZPJMESA-N 491.374 6.931 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccc(Cl)cc5)cc4)cc3)C(=O)[C@@H]2C1 408679035 FZTBTLBJAWVMBG-JWQCQUIFSA-N 486.955 6.230 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nn2-c2ccccc2C)cc1 408696487 BTFPVHJRMOKTLL-UHFFFAOYSA-N 489.417 6.689 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(C)c(Cl)c2)n1 408698605 OMFFTHZWMFQRAL-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB CC[C@H](C)NC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 408728727 SCAKXUAPSLWWKF-IBGZPJMESA-N 471.022 5.572 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)c1ccc(C2CCCCC2)cc1 408751445 ZNBKVPGXILXBCL-UHFFFAOYSA-N 486.662 7.571 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2ccc(Br)c(C)c2)c2ccccc2)cc1 408978110 HAPSPUUUMYTWSF-JOCHJYFZSA-N 487.419 5.114 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 408998271 AWNFOLASKKNYLX-HFZDXXHNSA-N 460.574 5.018 0 40 JKAB Cc1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1Cl 409021088 XSTKKKULMKONOO-NDENLUEZSA-N 486.380 5.768 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1OC 409057199 JDBOIHYBHXBQLP-MFOYZWKCSA-N 468.756 5.751 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 409067853 ZXRPSJSYXZEFAF-UHFFFAOYSA-N 456.995 5.040 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 409102481 AFXFIWWGPLRGTK-UHFFFAOYSA-N 483.424 6.534 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Oc2ccccc2)cc1 409110351 UZWKEGVXCYBRFG-UHFFFAOYSA-N 498.910 5.556 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccc(C)cc2)cc1 409138251 ZVKAGYGRRATZNJ-UHFFFAOYSA-N 466.603 5.153 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)Nc1c(Cl)cccc1Cl 409267874 PLLZDIIMZURGRS-UHFFFAOYSA-N 499.803 5.143 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1cc2ccccc2o1 409360653 PBYTZFBJIDOIID-UHFFFAOYSA-N 477.771 5.375 0 40 JKAB COc1ccc([C@H](NC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C(C)C)cc1OC 604418641 SKSHICUPVLYJRJ-FDDCHVKYSA-N 453.608 5.600 0 40 JKAB CC(C)c1nccn1CC(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570236 STCFDENNPQDKFY-UHFFFAOYSA-N 492.708 5.133 0 40 JKAB Cc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)c(Br)cc3Cl)CC2)cc1Cl 1775978980 WYSQGXIXTIIANG-UHFFFAOYSA-N 498.657 5.229 0 40 JKAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242791 QRCBYJZDPOXQFL-ZKBLBJRCSA-N 456.565 5.410 0 40 JKAB C[C@H](c1ccccc1)N(C)P1O[C@H]2CC[C@H]3CCCC[C@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1 2356096464 XSMQWBRTPGYQTF-WPGHNLMJSA-N 469.650 8.123 0 40 JKAB COc1ccc(NC(=O)c2cnn3c(-c4ccccc4)cc(-c4ccccc4)nc23)cc1OC 720952 ZDTKMOWFJNARQN-UHFFFAOYSA-N 450.498 5.333 0 40 JKAB CCOC(=O)c1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 800064 URKMVSYBPCRRLM-LJQANCHMSA-N 482.524 5.010 0 40 JKAB COc1ccc(C(=O)N(c2ccccc2)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccco2)cc1OC 898270 IPAOJBULCFOGLO-AREMUKBSSA-N 488.515 5.140 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3Cl)cc2c1 913968 USNSCIIKRMKCTD-UHFFFAOYSA-N 470.953 5.020 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)C(=O)Nc1cccc2ccccc12 915755 CBLRPBQCUKXSMK-QGZVFWFLSA-N 470.554 5.565 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 922414 ZRIGGZPQLOLJHQ-XMMPIXPASA-N 468.644 5.584 0 40 JKAB COc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2ccc(C)cc2C)cc1 925235 QNNBOQYPKPSMOT-UHFFFAOYSA-N 491.592 5.375 0 40 JKAB COc1cccc(Cl)c1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1 1221453 XFRLGQZFCDLLAU-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB CCc1cc([C@H](c2ccc(C(C)C)cc2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 1298755 BDORTELVHYQBFO-SANMLTNESA-N 461.675 6.023 0 40 JKAB Cc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccccc2Cl)C(=O)c2cnccn2)cc1 1333099 QTZCENQALRINNY-RUZDIDTESA-N 488.950 5.600 0 40 JKAB CCCC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)CCC)cc2)cc1 1692457 NVKUBPHCJFPRJA-UHFFFAOYSA-N 452.635 7.476 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1C 2078703 YKBGTBBZTHGJRK-UHFFFAOYSA-N 474.354 6.321 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1-c1ccc(Cl)cc1 2236413 NAHUSFSOBGLKHB-UHFFFAOYSA-N 493.032 6.101 0 40 JKAB O=c1oc2c(Br)cc(Br)cc2cc1-c1csc(-c2ccccc2)n1 2259017 DDYJQZUYYQZZLT-UHFFFAOYSA-N 463.150 6.109 0 40 JKAB CCCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2341925 GPAKNFBEYDMMDT-UHFFFAOYSA-N 458.627 6.053 0 40 JKAB CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1 2382738 WIFXJBMOTMKRMM-UHFFFAOYSA-N 477.345 7.297 0 40 JKAB in-vitro Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1Cc1ccccc1Cl 2424375 AAZHUMIQLDPIID-UHFFFAOYSA-N 483.380 5.355 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2432597 NWBYRFANWVDRDS-FQEVSTJZSA-N 466.946 5.668 0 40 JKAB CSc1ccc([C@H]2C3=C(Nc4ncnn42)c2cc(Cl)ccc2O[C@@H]3c2cccs2)cc1 2707458 UOXHVAGFGXXPDF-FCHUYYIVSA-N 465.003 6.275 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1c(OC)ccc3ccccc13)Nc1ccccc1-2 2745432 WFWNSLAMEBVGPV-DEOSSOPVSA-N 458.587 6.486 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1cc(Cl)c(O)c(OC)c1)Nc1ccccc1-2 2745643 DYBLDEGTYKIPRG-HXUWFJFHSA-N 458.971 5.692 0 40 JKAB COc1ccc(SCc2nc3c(Cl)cc(Cl)cc3c(=O)n2-c2c(C)cccc2C)cc1 3049169 DAJCNTBNWXQULY-UHFFFAOYSA-N 471.409 6.610 0 40 JKAB O=S(=O)(c1ccccc1)N1CN(c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc21 3168933 UECIXLDTTIPXGT-UHFFFAOYSA-N 457.342 5.241 0 40 JKAB CC(C)(C)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1 3191337 SKHNWRIWBCSBSZ-UHFFFAOYSA-N 497.686 5.925 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)OCC(=O)c1ccc(Cl)c(Cl)c1 3220043 LXECODNQWVONAH-PKNBQFBNSA-N 483.376 6.347 0 40 JKAB Cc1ccc(NC(=O)CN(CC(=O)Nc2ccc(C)cc2)c2cccc(C(F)(F)F)c2)cc1 3246468 AHHXKBHIKQOFLQ-UHFFFAOYSA-N 455.480 5.406 0 40 JKAB O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1cc(-c2ccccc2Cl)nc2ccccc12 3262447 QENPPFSZCXJPJY-UHFFFAOYSA-N 485.918 6.701 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1Cl 3317014 YPLJVZPRTVRCNO-UHFFFAOYSA-N 461.801 6.947 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc2S1 3340015 UNWPENBKUHSCMI-SFHVURJKSA-N 473.623 5.395 0 40 JKAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 3358084 SKDJZHRZFLQDOM-UHFFFAOYSA-N 461.008 5.570 0 40 JKAB Cc1ccccc1-n1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1ccc(Cl)cc1 3437166 SOYCOHOUDAXFFW-UHFFFAOYSA-N 465.991 5.258 0 40 JKAB CCCCCCOC(=O)c1ccc(C(=O)OCCCCCC)c(C(=O)OCCCCCC)c1 4291203 MXHBQKVKHGQWRB-UHFFFAOYSA-N 462.627 6.898 0 40 JKAB S=C(SC(=S)N(C1CCCCC1)C1CCCCC1)N(C1CCCCC1)C1CCCCC1 4429028 LXORYVOAWYBVKB-UHFFFAOYSA-N 480.853 8.224 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3c4[nH]c5c(C)cccc5c4[C@@H]4CC[C@@H](C(C)(C)C)C[C@@H]4[C@H]3C2=O)cc1 5941056 NDBYGEVBXBDENB-CUOMMRFRSA-N 470.613 6.318 0 40 JKAB CCc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1 6283944 RKHDYQYQPZOGFC-UHFFFAOYSA-N 477.611 5.426 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC45CC6CC(CC(C6)C4)C5)c3N2)cc1 7060026 ZMFMOZDOVZHYCT-JMPKNZGBSA-N 474.527 5.251 0 40 JKAB CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CCCCCC2 8430348 ROFJQHCWIBQVOX-UHFFFAOYSA-N 484.445 6.688 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1O[C@@H](C)CC 8439204 MCPHHFQQFQTOTO-PCXKXAPESA-N 472.538 5.077 0 40 JKAB Cc1ccc(OCCSc2nc3ccc(NC(=O)COc4ccc(C)cc4)cc3s2)cc1 8673993 GTXMMOWNGRIFOX-UHFFFAOYSA-N 464.612 6.102 0 40 JKAB Cc1cccc(OC(=O)[C@@H](CC(C)C)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 8721899 VNSRNCFKUKLHDK-GFCCVEGCSA-N 489.182 6.225 0 40 JKAB COc1cccc2c1O[C@H](c1ccc3noc(-c4ccccc4)c3c1)N1N=C(c3ccccc3)C[C@H]21 8763746 DORXAFMSZNPINO-PDDLMNHVSA-N 473.532 6.746 0 40 JKAB Oc1ccccc1-c1cc(-c2ccc3ccccc3c2)nn1Cc1ccc(Br)cc1 8815573 JVPRENQZYPSIRE-UHFFFAOYSA-N 455.355 6.887 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)c(F)c1F 8831803 KORGUBLLEPGLNQ-UHFFFAOYSA-N 451.763 5.361 0 40 JKAB C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2Br)o1 8851850 RWXPDSLFMBVUGC-OAHLLOKOSA-N 472.408 5.419 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4c(C)cc(C)cc4Cl)ccc3o2)cc1OC 8903962 WQCOXWACRAKNSG-UHFFFAOYSA-N 466.921 5.800 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccccc2COc2ccccc2)cc1 9048106 BVQODGDHDYNEHM-UHFFFAOYSA-N 452.510 5.779 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(SC)cc2)cc1 9159932 SVGYACHXVKDDJT-ISKFKSNPSA-N 481.415 6.422 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3-c3ccccc3)n2)c(OC)c1 9185087 HLNMGNJRKNEKFT-UHFFFAOYSA-N 471.542 5.294 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(Br)cc3F)cc2)cc1 9191867 FBQUJQZNLWEACY-UHFFFAOYSA-N 491.382 5.269 0 40 JKAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)cc1OCC 9195020 HWPXTUDUCDGOPK-QGZVFWFLSA-N 453.539 5.372 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1ccc(Cl)cc1 9233810 RROIMCVJRWEZKZ-UHFFFAOYSA-N 452.963 5.771 0 40 JKAB Cc1ccc(-n2c(SCc3ccccc3F)nc3sc4c(c3c2=O)CCCC4)cc1C 9296188 WUQABIILYVKVSA-UHFFFAOYSA-N 450.604 6.374 0 40 JKAB Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)Nc4cccc(Cl)c4C)sc3n2)cc1 9369876 GOHHHIVTBGHJHN-UHFFFAOYSA-N 473.985 7.328 0 40 JKAB Cc1cc(Br)cc2c(C(=O)Nc3ccc(Cl)cc3Cl)cc(-c3ccccc3)nc12 9371759 RFKOZEZOAKHGGK-UHFFFAOYSA-N 486.196 7.532 0 40 JKAB CCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(Br)c(C)c3)c2c1 9445978 UDACDMSMJKUKDA-UHFFFAOYSA-N 479.805 7.441 0 40 JKAB COc1ccc(NC(=O)COc2cccc3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl 9492405 DLMPVZZAUYYMSS-UHFFFAOYSA-N 496.972 5.320 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)cc1 9514293 PIATZCLTHLUKNV-UHFFFAOYSA-N 486.793 6.765 0 40 JKAB O=C(c1ccc(Cl)cc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1C1Nc2ccccc2N1 9517143 CMEUIRSREBLWTK-OAQYLSRUSA-N 481.781 5.585 0 40 JKAB CCc1cccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2cccc3ccccc23)c1 9524543 QLUZLPHJTDVWFC-YCNYHXFESA-N 463.537 5.829 0 40 JKAB CCC(=O)N(c1nnc(SCc2csc(N(C(C)=O)c3cccc(Cl)c3)n2)s1)C1CC1 9533175 BGLGGUSCAUGROF-UHFFFAOYSA-N 494.067 5.530 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(C)n1CCc1cccs1 9644232 YCYATJGQWMWQGE-UHFFFAOYSA-N 463.632 5.373 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(C(c3c(C)[nH]c4ccccc34)c3c(C)[nH]c4ccccc34)o2)cc1 9731256 RNABUOQGGZTWMG-UHFFFAOYSA-N 488.587 7.883 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)n2-c2ccc(Cl)cc2)cc1 9768017 VFJZXDDTDRORLR-UHFFFAOYSA-N 490.972 5.202 0 40 JKAB Cn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccccc1Cl 9810457 IAJYJODWEUEDRV-UHFFFAOYSA-N 462.189 5.827 0 40 JKAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)[C@H](CC)c4ccccc4)c3)nc2s1 9858763 LSPLHKVGRVWKLS-JOCHJYFZSA-N 476.602 5.205 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)cc1Cl 9979541 KIUVSMCGDXKVCH-UHFFFAOYSA-N 473.916 5.537 0 40 JKAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(-c3csc(C)n3)s2)cc1 10105386 KCBSGIUHXUUXKI-UHFFFAOYSA-N 455.634 5.116 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2)cc1 10315313 IAGDWDSTKGYHPI-UHFFFAOYSA-N 466.603 5.365 0 40 JKAB Cc1sc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)nc1-c1ccc(OC(F)F)cc1 10956170 JUTBGLMUWUYUSF-UHFFFAOYSA-N 469.469 5.818 0 40 JKAB Cc1c(C(=O)Nc2ncc(Cc3ccccc3)s2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 11689949 TXKFUNKEXLXYGE-UHFFFAOYSA-N 492.564 5.684 0 40 JKAB Cc1nc(N)nc(-c2ccc(OCc3ccc(Cl)cc3Cl)cc2O)c1-c1ccccc1 11865092 PTSLGVBJVGJCDM-UHFFFAOYSA-N 452.341 6.293 0 40 JKAB biogenic O=C(C1c2ccccc2Oc2ccccc21)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 12375983 VNJJDTSYRGKJIG-SSEXGKCCSA-N 495.022 6.511 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(F)cc2)cc1OC 12478828 SRBMPYATNPTSOE-RUZDIDTESA-N 480.536 5.273 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1ccc(C(C)C)cc1 12484209 MRAOJUBKKMWSLH-DEOSSOPVSA-N 495.645 5.274 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2nc(C)c(-c3nccn3C(F)F)s2)cc1OC 12556570 KDTNPDJVNYNTLF-UHFFFAOYSA-N 487.326 5.132 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2S[C@@H](C(=O)N(C)C)c2ccccc2)cc1 12557534 WACWSHMJTYTERH-RUZDIDTESA-N 472.614 5.178 0 40 JKAB COc1ccc(Cl)c(N=[P@](Oc2ccc(C=O)cc2OC)(c2ccncc2)C(C)(C)C)c1 12559825 YXRKFXLUNGHCKA-YTTGMZPUSA-N 472.909 6.515 0 40 JKAB CN(C)[C@H](CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1ccccc1Cl 12801605 WEZPFTRPNMHLNG-BJKOFHAPSA-N 484.427 5.274 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](Sc2cccc[n+]2[O-])c2ccccc2)sc2c1CC[C@@H](C)C2 13073007 QKNLMFAXRBJERM-ZHRRBRCNSA-N 482.627 5.155 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499288 BVBFNXGIJBZLMM-VWLOTQADSA-N 462.642 5.614 0 40 JKAB Fc1ccc(CN(Cc2ccccc2)[C@H](c2ccccn2)c2nnnn2C2CCCCC2)cc1 13561906 KRPOVTPZCORKAQ-AREMUKBSSA-N 456.569 5.504 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)c(NC3CCCCC3)n2c1 13563565 SVVWJIZLKGLNLH-UHFFFAOYSA-N 474.008 7.352 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(C)cc1 13583746 BESVBVJCIKNJHH-UHFFFAOYSA-N 470.978 5.051 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2C)c1 14153534 XROHDUMWOMVQMZ-UHFFFAOYSA-N 462.615 5.199 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1 14270638 RTPABQYGWTUARV-UHFFFAOYSA-N 459.571 5.478 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(C)c(Cl)c1 14270669 BYOAAIIUSQXREM-UHFFFAOYSA-N 451.935 5.592 0 40 JKAB Cc1cc(C)c2nc(NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)sc2c1 14275664 RMKAAPCQLBJKCU-UHFFFAOYSA-N 486.416 6.062 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCC(C)CC2)cc1 14276306 XPNJXARAVZHQTB-UHFFFAOYSA-N 476.440 5.129 0 40 JKAB Cc1sc2nc(SCc3nc(-c4ccc(Cl)cc4)no3)n(-c3ccccc3)c(=O)c2c1C 15230382 HDSFBFXOYNORBO-UHFFFAOYSA-N 481.002 6.060 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)S2)cc1 16161920 YSUSHNYQFGJYDC-OFCKJYIJSA-N 460.555 5.126 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 16225363 PMCHHCDXVNGUTR-OPIFHRFKSA-N 467.952 5.772 0 40 JKAB COc1ccc([C@@H]2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)c(OC)c1 16284917 HHEIPITVBDKVRB-SANMLTNESA-N 468.557 5.707 0 40 JKAB CC1=NN(c2ccc(C)c(C)c2)C(=O)[C@@]12C(c1ccccc1)[C@@]21C(=O)N(c2ccc(C)c(C)c2)N=C1C 16312293 MYLNLLXDVUNJGP-CONSDPRKSA-N 490.607 5.836 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)csc2c(=O)n1CC 16845188 UNXREFGAFKDBNE-UHFFFAOYSA-N 493.610 5.052 0 40 JKAB COc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Oc5ccccc5)cc4)nccn3n2)cc1 16954701 NWYHYHRCYWVWSZ-UHFFFAOYSA-N 482.565 5.928 0 40 JKAB O=C(CSc1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1ccc(C(F)(F)F)cc1 17200867 CUVIIHWQJOGYON-UHFFFAOYSA-N 461.509 5.013 0 40 JKAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)cc2)C1 17245439 UQBWCFRBVNULKT-GOSISDBHSA-N 491.638 5.636 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1cc(I)ccc1C(F)(F)F 18210616 PFNYOSVXKWHDHI-UHFFFAOYSA-N 455.601 5.224 0 40 JKAB CCN1C(=O)COc2ccc(-c3nc(NC(=O)C(c4ccccc4)c4ccccc4)sc3C)cc21 19796518 RIZQZLSTDAPXEQ-UHFFFAOYSA-N 483.593 5.634 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCSCc2ccccc2Cl)cc1 19856910 FIWGTPWWNVODSG-UHFFFAOYSA-N 489.062 5.137 0 40 JKAB COc1ccc(-n2c(CN3c4ccccc4Sc4ccccc43)nnc2SCC(C)=O)cc1 19897560 UXQGERZXNHWGPT-UHFFFAOYSA-N 474.611 5.760 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2cccc3ccccc23)N(C)S(=O)(=O)c2ccccc2)cc1 19935923 KMDWOLSOOKQHNI-SANMLTNESA-N 474.582 5.239 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(OCCSc2ccccc2)cc1 20049799 GDMBWXWLUALNCU-UHFFFAOYSA-N 492.493 6.828 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3)nc2c1 20314185 ALDZCSRMSRCVBA-INIZCTEOSA-N 469.566 6.881 0 40 JKAB Cc1oc2cc(OCCN3C[C@H](C)O[C@@H](C)C3)ccc2c(=O)c1-c1ccc(Br)cc1 20622855 VJFFDXZIRBTMIZ-HOTGVXAUSA-N 472.379 5.019 0 40 JKAB biogenic O=C(c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 20926563 XFHJYTXHCPTFMU-UHFFFAOYSA-N 497.546 5.036 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(O)c(OC)c2)cc1 20970228 BIZMYHZASSIXMU-VWLOTQADSA-N 454.530 5.241 0 40 JKAB O=C(c1ccccc1F)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1 21796343 HPPDEOJZSXDRFD-UHFFFAOYSA-N 477.543 5.189 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(C)(=O)=O)c1 22527385 ATFZFNVBEAXQGK-UHFFFAOYSA-N 492.641 5.237 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4cccc5ccccc45)cc3n2)cc1 22716316 PNMRLHVJQLYGBU-UHFFFAOYSA-N 479.584 5.746 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)nnc1-c1ccncc1 25425864 LKBXDPCGIXUQTJ-HXUWFJFHSA-N 492.992 5.076 0 40 JKAB COC(=O)c1cc(-c2c(C)oc3c(C)c(OCc4ccc(Cl)cc4)ccc3c2=O)c(C)o1 26571648 UYOLHKHIUXFVLJ-UHFFFAOYSA-N 452.890 5.997 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN12 27521378 DBRDPZKOPDEUAT-UHSQPCAPSA-N 464.952 6.760 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4cccc(C)c4nc3Sc3ccccc3)C(=O)O2)cc1 27572916 GXORVGTZKLHMLD-XQNSMLJCSA-N 452.535 6.048 0 40 JKAB CC(=O)Nc1cccc([C@@H](C)NC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 30272383 YDXFQWKDNMIGLY-LJQANCHMSA-N 453.542 5.777 0 40 JKAB O=C(CSCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 30856419 WPQUQTSFJNMSOQ-UHFFFAOYSA-N 499.416 5.805 0 40 JKAB Cc1ccc(-c2noc(-c3cccc(NC(=O)[C@@H]4CC(=O)N(c5cccc(C)c5)C4)c3)n2)cc1 33012746 QCQXMHRRULNTLW-OAQYLSRUSA-N 452.514 5.012 0 40 JKAB CCOc1cc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cc(Cl)c1OCC(=O)N(C)C 33581361 NMXISNUSBJVJCS-WJDWOHSUSA-N 488.993 5.221 0 40 JKAB COC(=O)CCCCCCCCc1oc2cc(OC)cc(OC)c2c(=O)c1-c1ccc(OC)cc1 34751324 SZAHFJLZOLPVQD-UHFFFAOYSA-N 482.573 5.932 0 40 JKAB biogenic,in-vitro CCOc1ccccc1N(CC(=O)Nc1cccc(C)c1C)S(=O)(=O)c1ccc(SC)cc1 34807443 GKVRCVOHMIZSPX-UHFFFAOYSA-N 484.643 5.258 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCc1ccc(Cl)c(Cl)c1 35057152 FDLTXXKEYXMBRB-UHFFFAOYSA-N 458.414 6.938 0 40 JKAB CCOc1cc(/C=C2\SC(=S)N=C2O)cc(Cl)c1OCc1cccc2ccccc12 35211265 HTKKRWUDQTYWRP-NDENLUEZSA-N 455.988 6.800 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(F)cc2)cc1 35253547 HNTKRRYTJHSNLE-UHFFFAOYSA-N 496.482 5.077 0 40 JKAB CC[C@@H](Oc1nc2ccccc2nc1-c1ccccc1NC(C)=O)C(=O)c1ccc(Cl)cc1 39411922 UXWZQHJEVYEFJG-HSZRJFAPSA-N 459.933 5.949 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4ccc(C)s4)c3)s2)cc1 39741354 LTZBGIYXENCIME-UHFFFAOYSA-N 450.545 5.088 0 40 JKAB Cc1cccc(CN2CCC(C(=O)NCCSCc3ccc(Cl)cc3Cl)CC2)c1 39751583 XZAHKEWHACKOAB-UHFFFAOYSA-N 451.463 5.563 0 40 JKAB O=c1/c(=C/c2ccccc2Cl)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 40032917 WZPMMKNOWAWQEV-GJFKPFFXSA-N 472.972 5.111 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3)c(Cl)c2)cc1 44845069 CYZGGRPJRKNVAT-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)ccc3o2)c(C)c1 57315623 MPKVCNBHGQLSLO-UHFFFAOYSA-N 456.586 7.205 0 40 JKAB Cc1ccc([C@H](c2nnnn2C(C)(C)C)N(Cc2ccc(Cl)cc2)C[C@@H]2CCCO2)cc1 57614175 UAHCTATXPWTQIH-XZOQPEGZSA-N 454.018 5.161 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@H]1c1ccc(OCc2cccc(C)c2)cc1 59227930 XBFQQNXLCIXRSY-VWLOTQADSA-N 486.959 5.418 0 40 JKAB Cc1cc2nc3s/c(=C\c4ccc(-c5cc(Cl)c(Cl)cc5Cl)o4)c(=O)n3c2cc1C 59639200 ZASWKFWOOUNXHN-SCDVKCJHSA-N 475.784 6.294 0 40 JKAB O=c1[nH]c(CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc2scc(-c3ccc(F)cc3)c12 62728743 VCXYCLQWBKEXGN-HXUWFJFHSA-N 477.561 5.289 0 40 JKAB COCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1ccc(C)cc1 69529986 MKAKWFUOZLYSCC-OAQYLSRUSA-N 485.009 5.011 0 40 JKAB CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCCN2C(=O)OCc2ccccc2)cn1 72215169 XYCWSVKVYNVXHB-OFNKIYASSA-N 467.610 6.485 0 40 JKAB CCN(CC)C(=O)c1cnc2ccc(Cl)cc2c1N1CCN(c2cc(Cl)ccc2C)CC1 72328444 YCXNVBPVKORDRJ-UHFFFAOYSA-N 471.432 5.659 0 40 JKAB C[C@@]12Oc3ccc(Cl)cc3[C@@H](NC(=O)N1Cc1ccccc1)[C@@H]2C(=O)Nc1ccc(Cl)cc1 72333222 QZCPCWWQZNYQLY-RQTOMXEWSA-N 482.367 5.623 0 40 JKAB O=[S@@](c1ccccc1)c1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 77292583 RQFZUKGPRWEUHC-WBBHLRKXSA-N 471.409 6.315 0 40 JKAB in-vitro CCOC(=O)c1c(NC(=O)c2sc(=S)n(-c3ccc(CC)cc3)c2N)sc2c1CCCC2 96346421 MQNLHTNQTFLFRP-UHFFFAOYSA-N 487.672 5.782 0 40 JKAB O=C(OCc1nc2ccccc2s1)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CC2 96398671 BDKIKGCJHWKLGP-SDXDJHTJSA-N 482.992 7.342 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)cc1Cl 100187190 JIVWCXVJEPEHHK-SZUBIPLGSA-N 451.953 6.072 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(O)=C2[C@@H]1c1ccccc1F 100425380 JGFDXCSKDDZJGE-HEIROHQZSA-N 496.626 8.265 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1C 100893583 VKVKBVQYPQPHFH-ZLNRFVROSA-N 477.358 5.117 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc45)[C@H]3C2=O)cc1 100936180 ROOIBETVYZGEJE-PFBJBMPXSA-N 464.521 5.290 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3cccc(Cl)c3)[C@H]2C1=O 101081966 DARZNMVGTHKPQI-VSKRKVRLSA-N 453.325 5.353 0 40 JKAB COc1ccccc1[C@@H]1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C1=S 101646664 UFILVJMNOYPPKX-PWWKTKHKSA-N 472.997 5.840 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102232998 BAFTUAIRCKPRPF-VKFLQFAXSA-N 454.792 5.254 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1Cl 102705670 LNSBDTGRZDYGSX-FVGMEUFJSA-N 498.431 7.131 0 40 JKAB CCC1(CC)NC(=O)N(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)C1=O 104294154 YOXFKFBWRQBIHU-YABAGIITSA-N 496.658 5.043 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)Nc1cc(F)ccc1F 104305692 WFCRDIIXVPVWRT-QINSGFPZSA-N 460.436 5.388 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@@]32O)C1 123274453 HBBIEMCOJSVLBY-SRWDCIOJSA-N 474.726 6.579 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCc3cccc4ccccc34)cc2)S(C)(=O)=O)c1 222888337 LEWLJYQCAKBPMU-UHFFFAOYSA-N 472.610 5.353 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223029873 RDVXZRBGVQANMR-VWLOTQADSA-N 492.641 5.037 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)c1C 223123512 NREUULZTQRPGMB-UHFFFAOYSA-N 499.032 5.373 0 40 JKAB C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc2c(c1)CCC2 223154553 LMHYWUZRWQMFMM-VKGTZQKMSA-N 456.611 5.441 0 40 JKAB O=C(NCc1ccncc1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223211424 WBAKGRZHYFNWJR-GDLZYMKVSA-N 495.598 5.110 0 40 JKAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223263639 OXGFEYCSLFXEGL-VWLOTQADSA-N 499.438 5.668 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223297219 YSSVJBYKOJZHSZ-LXFBAYGMSA-N 472.629 5.183 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1C(C)C 223313237 OCHMBMKMVWFJPX-FQEVSTJZSA-N 480.630 5.727 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 223314211 FMDKDOZGMVIOQJ-SANMLTNESA-N 495.088 5.658 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 223349148 KWQNZVUPBKISMT-QFIPXVFZSA-N 461.071 5.685 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 223391074 QYOMVXVBDJICPQ-FQEVSTJZSA-N 495.845 5.203 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 223402266 SVDCBYSVJRHINA-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)C(C)C)cc1 223418341 DOUUWTNRMHNFII-RUZDIDTESA-N 464.993 5.391 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1C 223480387 FNHCGPZAMRYHRL-RBJSKKJNSA-N 486.656 5.545 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 223492074 BEJLLXFEYFNJGW-RUZDIDTESA-N 499.482 6.801 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 223759348 WKSBFRPYUXCNDW-FNZWTVRRSA-N 497.010 5.413 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 223762081 RIQNRAUCZCAONM-RXFWQSSRSA-N 481.011 5.576 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 223818563 DSQZNQGYIUAIQH-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)cc1 223983364 HMXKFCBFVACYMP-IZZNHLLZSA-N 467.598 5.316 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1C 224012001 WDDBZCVSFWNDET-SFHVURJKSA-N 477.432 5.465 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 224312446 FCLVABKOKMQQOU-FQEVSTJZSA-N 453.435 5.170 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)ccc1Cl 224340686 XZFPNUYSFADYFA-MRXNPFEDSA-N 485.839 5.524 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 224411002 URUKXEWHWNTACJ-GOTSBHOMSA-N 482.005 6.795 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1Cl 224479181 YLEGGJOWVZPTBL-FQEVSTJZSA-N 487.880 5.824 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224483157 WOGWHODGMJALQI-RPWUZVMVSA-N 489.984 5.959 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2OC)o1 224589808 OOAMBCFSJGAXMF-LOSJGSFVSA-N 485.565 5.314 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccc(C)c(C)c1 224626284 KVBZXPWFLMAMIQ-UHFFFAOYSA-N 477.910 7.206 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224760175 KSJKVTWUCRYQGV-IBGZPJMESA-N 459.055 5.607 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846273 WDSOGHUEFAATAP-AREMUKBSSA-N 463.021 5.356 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224911548 AIOAXGIKHYHLIN-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1cccc2ccccc12 225096361 IGYLYYSFKYORIF-LJAQVGFWSA-N 470.657 6.337 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 225130475 LCQQSKFCEGRSHB-RUZDIDTESA-N 487.109 6.138 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1C 225172989 ZUNQHJQOTUMZMT-SVBPBHIXSA-N 487.673 6.222 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 225208173 LBLZTXUBXFEVDF-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 225249167 MVEYHMAEYMGXBO-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225270156 UVFJYDBULRCIFV-LJAQVGFWSA-N 486.631 5.766 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225271736 ANVWIUKFXYQHOK-MSOLQXFVSA-N 493.475 6.002 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 225285434 LYMCJKGGEVFNQD-IAGOWNOFSA-N 467.462 5.808 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 225353687 CFWMAJWRUCJRHM-VWLOTQADSA-N 487.109 5.872 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C(C)C)c1 225542932 FLMFCNPGBBTFHY-JWQCQUIFSA-N 461.635 5.028 0 40 JKAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225590131 XUXRRVVXGQFUNA-UHFFFAOYSA-N 477.367 5.053 0 40 JKAB CC[C@H](CNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)Cc1ccccc1 225632750 JBIOMMAGHXFMSW-NRFANRHFSA-N 458.671 6.770 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 225643249 RNGAXDVDNYZXDG-HSZRJFAPSA-N 487.452 5.472 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 225687929 HLBHJMJCTGYUJU-UUOWRZLLSA-N 493.475 6.218 0 40 JKAB S=C(Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1)NC1CCCCC1 226008865 OJUXBMKFOONZBB-UHFFFAOYSA-N 464.683 5.039 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccc(OC(F)F)cc3)N[C@H]2c2ccc(Cl)cc2)n1 257213919 CJSBXDPFGAHHBQ-BVSLBCMMSA-N 488.966 5.718 0 40 JKAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4sc(-c5ccccn5)nc4C)C3)o2)cc1 257246742 IVPJSPLZZXIMBI-LJQANCHMSA-N 474.586 5.121 0 40 JKAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2C(F)(F)F)C1)N1CCCCC1 257311083 UHWGRWMFTGJDAP-SANMLTNESA-N 488.550 5.409 0 40 JKAB COc1cc(C(=O)Nc2ccc(Br)c(Cl)c2)ccc1OCc1ccc(C)cc1 408551115 BLICHHLYYXNLIG-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)C2)cc1C 408561854 WCMPSTMSJQQRFS-OAQYLSRUSA-N 494.613 5.225 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 408574515 RPSPTYQARCCUJV-WYMLVPIESA-N 466.522 5.676 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3C)cc3cc(Cl)ccc32)cc1Cl 408579442 NLAQGIQJFCLERD-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB CCOc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1NC(=O)c1ccccc1 408587187 SBBFYPRPJPKVCY-UHFFFAOYSA-N 486.593 5.406 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1)N1CCCC1 408590709 KMMGAGHESCUKAL-UHFFFAOYSA-N 471.966 5.561 0 40 JKAB O=C(COc1ccc(CNc2ccc(F)c(Cl)c2)cc1Br)Nc1ccc(Cl)cc1 408607286 KOAVYIUOHSQGFO-UHFFFAOYSA-N 498.179 6.525 0 40 JKAB COc1ccc(COc2ccc(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)O)cc2)cc1 408634150 PREWFTAJNMTQSZ-HMAPJEAMSA-N 494.956 6.195 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3C(=O)c3ccccc3)C2)cc1 408645120 HKOWQIKLBQGYJC-RXVVDRJESA-N 489.955 5.047 0 40 JKAB O=C(Nc1ccccc1F)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Br)cc2)n1 408698849 QALYLWZSVWSCTC-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Cl)c2ccccc21 408919254 VJRUMXLRIGGWEM-GMMLXXJASA-N 471.940 5.035 0 40 JKAB O=C(c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CC[C@H](c2ccccc2)C1 408978552 MSRXWRDBQBKSKR-FQEVSTJZSA-N 467.619 6.717 0 40 JKAB Cc1cccc(C)c1N(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 409028484 NUPVDKFLRIUONV-UHFFFAOYSA-N 466.647 5.176 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1cccc(F)c1 409071554 KCRJASHDRUZNDS-RGVLZGJSSA-N 452.869 5.164 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 409109890 NITWBZZXBAPRKX-UHFFFAOYSA-N 480.391 7.985 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1cccc(Cl)c1 409115020 JPNFMDMTDRPXCW-UHFFFAOYSA-N 480.391 7.985 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2CC)c2ccc(C)cc2)cc1 409136747 VCRWLJAFCZHALK-UHFFFAOYSA-N 466.603 5.099 0 40 JKAB Cc1cc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)ccc1Br 409178243 FVDSKMBLWWRWSM-VWLOTQADSA-N 495.442 5.827 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 409267661 VOBAWECNAIZRGA-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3cc(C)ccc3C)c(Br)c2)cc1 409374964 CGNLDXAFRKQFBM-UHFFFAOYSA-N 453.380 6.004 0 40 JKAB CCOc1cc(Cl)ccc1-c1ccc(C(=O)O)c(COc2ccc(Oc3ccccc3)cc2)n1 585265632 PUUSEWLVUXRTFB-UHFFFAOYSA-N 475.928 6.870 0 40 JKAB CC(C)COc1ccc(CCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)O)cc1 585266181 VJYKBDBQZIUCRI-UHFFFAOYSA-N 473.617 5.454 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccc(OC)cc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582984 XTYKHRWNQBBQQT-VWLOTQADSA-N 494.676 5.596 0 40 JKAB COc1cccc(CC[C@@H]2O[C@@H]3c4cc(Oc5ccccc5)ccc4OC(C)(C)[C@H]3C[C@H]2C(=O)O)c1 2037872735 HVJGDHAFERRLRE-ARXPIFDKSA-N 488.580 6.438 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1Cl 724754 BRVRYOYLEBGMKV-UHFFFAOYSA-N 495.944 5.055 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)Nc3ccc(F)cc3)cc2c1 884328 QDLHOWHGMRTBCQ-UHFFFAOYSA-N 491.588 5.474 0 40 JKAB Cc1ccc(OCc2nnc(S[C@H](C)C(=O)NCc3ccccc3)n2Cc2ccccc2)cc1 899518 CBYQAOKZRPVWCI-OAQYLSRUSA-N 472.614 5.011 0 40 JKAB Cc1cc(NC(=O)CSc2nc3sc(-c4ccccc4)cc3c(=O)n2-c2ccccc2)no1 948789 URIIWGPZKPJXOT-UHFFFAOYSA-N 474.567 5.141 0 40 JKAB CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 1010971 UAAUAPRXDCDVMY-YVLHZVERSA-N 466.328 5.232 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 1341543 LEPAZOGMYBHTBI-VWLOTQADSA-N 459.546 5.075 0 40 JKAB CC(=O)N1CCc2cc(-c3csc(NC(=O)c4sc5ccccc5c4Cl)n3)ccc21 1365665 DWZSUTQMYJGVNR-UHFFFAOYSA-N 453.976 5.840 0 40 JKAB O=C(CSc1nnc(Cc2csc(Nc3cccc(Cl)c3)n2)o1)NC1CCCCC1 1372359 KOVSSMUUBOOYOS-UHFFFAOYSA-N 464.016 5.055 0 40 JKAB O=C(C[C@@H](c1ccc(Br)cc1)c1cccc2ccccc12)c1ccc(Br)cc1 1646497 XLBKDHSNCZGBIV-DEOSSOPVSA-N 494.226 7.770 0 40 JKAB Brc1ccc(-c2nc3sc(-c4ccc(Br)cc4)nc3s2)cc1 1755591 XDCQDCFSBXDBBX-UHFFFAOYSA-N 452.196 6.612 0 40 JKAB COC(=O)Nc1sc(-c2nc(-c3ccccc3)c(NC(=O)OC)s2)nc1-c1ccccc1 1797357 XFPQZAZPQGKJOI-UHFFFAOYSA-N 466.544 5.957 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cccc2c(Br)cccc12 2081560 HBMBPTFVBSERDM-UHFFFAOYSA-N 461.290 6.802 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1 2120995 LHKLHNWVBUEARG-UHFFFAOYSA-N 453.922 5.747 0 40 JKAB O=C(N[C@H](OC[C@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc2ccccc12 2129684 VRSQERDXHFMAAL-NQSCKRDGSA-N 469.840 5.547 0 40 JKAB biogenic CCOc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3n2)cc1 2138468 LXDFIQJQPZXKDB-UUILKARUSA-N 453.329 5.778 0 40 JKAB CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)/C=C/c1ccc(OC)c(OC)c1 2157117 PWBHLTXQQFXZOH-BISRKNNSSA-N 465.590 5.011 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccc(C)cc2)CCCC3)cc1 2241707 RHKKPLLFMSCCSE-UHFFFAOYSA-N 475.592 6.980 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc(OC)c3OC)sc2c1 2342583 OLLSDYKHQYVIMZ-HSZRJFAPSA-N 498.560 5.732 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)Nc1ccccc1C(F)(F)F 2350547 OPGRTKUGYCEHNQ-UHFFFAOYSA-N 492.910 5.989 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1 2422023 XDJIPQBPIJKICS-UHFFFAOYSA-N 460.346 5.019 0 40 JKAB O=C(Nc1nc2n(n1)[C@H](c1ccccc1Cl)C[C@H](c1ccc(Cl)cc1)N2)c1ccco1 2436700 KGEGTCUSHTXILE-MSOLQXFVSA-N 454.317 5.577 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NC[C@H](c3ccccc3)N(C)C)nnc2-c2ccccc2)cc1C 2638966 HMGCZKSNLGJLAI-RUZDIDTESA-N 485.657 5.062 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(F)cc4)n2)Cc2cccc(C)c2O3)cc1 2713417 HPTNIXBIVRFMHI-UHFFFAOYSA-N 487.556 6.027 0 40 JKAB C[C@@H]1C[C@@H](Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)CC(C)(C)C1 2715030 DXEFNPCYGZGXET-WIYYLYMNSA-N 489.461 7.477 0 40 JKAB CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)nc12 2716622 YWVLAFCGWYSDFR-UHFFFAOYSA-N 489.663 5.250 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2)cc1 2717592 KLQLXHZANNLSHS-XMMPIXPASA-N 462.615 5.641 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)Nc1ccccc1F 2720919 KEJNRIQDWWDXLJ-UHFFFAOYSA-N 478.936 5.390 0 40 JKAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)C1 2799637 CEUKUYNHOGSBNJ-FYSMJZIKSA-N 475.580 5.780 0 40 JKAB Cc1nn(C[C@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c(C)c1Cl 2809373 NLIJUHDWGGBMDX-NSHDSACASA-N 480.400 5.589 0 40 JKAB COc1cc(-c2cc(=O)c3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3o2)cc(OC)c1OC 2888812 JEHFZPKZDJKDKL-UHFFFAOYSA-N 488.536 6.003 0 40 JKAB Cc1ccc(-c2nc(N(c3ccccc3)c3ccccc3)s[n+]2CS(=O)(=O)c2ccccc2)cc1 2905522 IHQOMNGPQQHEDJ-UHFFFAOYSA-N 498.653 6.307 0 40 JKAB COc1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3Cl)[C@H]2c2ccc3c(c2)OCO3)cc1 3199474 YRNLFQGQUVCRGF-YADHBBJMSA-N 458.297 5.266 0 40 JKAB C[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 3274948 OBHVOWIGEKEZSV-OAHLLOKOSA-N 461.867 6.061 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl 3282521 SFYUHUQYXXCZPU-UHFFFAOYSA-N 495.939 5.794 0 40 JKAB CCOc1ccc(-n2c(SCCOc3ccc(Br)cc3)nnc2-c2cccnc2)cc1 3294453 BWGMQGMMTSYZAR-UHFFFAOYSA-N 497.418 5.662 0 40 JKAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(=O)NCc2ccco2)c(C)c1 3301873 PWAJYOIUHRDWKD-UHFFFAOYSA-N 482.609 5.630 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)c1ccc(Cl)s1 3318978 YYCPYULZDMJJOJ-UHFFFAOYSA-N 459.017 5.626 0 40 JKAB C[C@@H](OC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 3344978 CKVHQRZTEOYWPU-MRXNPFEDSA-N 494.519 5.851 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)cc1C 3412618 JVUZOWBCKWJFMW-UHFFFAOYSA-N 452.963 5.591 0 40 JKAB CC(C)(C)c1ccccc1NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3417082 CNVDKLUZUYJVRY-UHFFFAOYSA-N 483.597 5.062 0 40 JKAB C[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3cc(-c4ccccc4)nn3-c3ccccc3)cc2C1 3435098 MWKTXPBOBNRHAE-GOSISDBHSA-N 471.582 5.521 0 40 JKAB COc1ccc2c(C)cc(SCc3nc4scc(-c5ccc(Cl)cc5)c4c(=O)[nH]3)nc2c1 3454221 TWFHJIPMNYHFPQ-UHFFFAOYSA-N 480.014 6.463 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(-n3nncc3-c3ccc(OC)c(OC)c3)cc2)cc1 3582352 YHTNTBVUPSBGBL-UHFFFAOYSA-N 472.545 5.383 0 40 JKAB CCOC(=O)C(C)(C)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H](OCc4ccccc4)CC[C@H]32)C1 3850053 IBVFQPADUBNBIW-VJHHKJJQSA-N 478.717 7.740 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cc(I)ccc1Cl 4427001 HLJOCNLBJGBAKW-UHFFFAOYSA-N 492.675 6.144 0 40 JKAB CCCSC(SCCC)[C@H]1O[C@@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12 5520381 KUJRVGGWHPIFGU-DFWAIWNTSA-N 460.661 6.196 0 40 JKAB CCOc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(OC)cc4)c3c2N)cc1 6089902 SNPFDCZRYQCUMX-UHFFFAOYSA-N 495.604 6.872 0 40 JKAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCC(Cc4ccccc4)CC3)cc2c1 6197928 PNVUNFOWQRZLQB-MHZLTWQESA-N 498.675 5.266 0 40 JKAB Nc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)sc2nc(C34CC5CC(CC(C5)C3)C4)ccc12 6445298 YKRLOOBLLWIJAV-UHFFFAOYSA-N 461.675 6.045 0 40 JKAB Cc1ccc2oc(C(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)cc(=O)c2c1 8612385 ZAWDVTQRYWVBQY-UHFFFAOYSA-N 472.884 6.006 0 40 JKAB O=C(CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)Nc1cc(Cl)ccc1Oc1ccccc1 8719389 VUCFQYGYZRKOIT-MHZLTWQESA-N 489.959 5.245 0 40 JKAB Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1CNC1CCC(O)CC1 8751234 ZJKJFVGDPNPOON-UHFFFAOYSA-N 456.384 5.129 0 40 JKAB COC(=O)C1=C(CSc2cc(Cl)ccc2Cl)NC(=O)N[C@@H]1c1cc(C)ccc1C 8815955 APELXDULSQFKMC-LJQANCHMSA-N 451.375 5.184 0 40 JKAB CCOc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1Br 8834676 RJCPTRGFCKCXBT-UHFFFAOYSA-N 460.393 5.239 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OCc4ccccc4)c(C)oc3cc2C)cc1 8870348 CRCWXAGPKYPCHN-UHFFFAOYSA-N 465.527 5.216 0 40 JKAB CCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1cc2cc3ccccc3nc2s1 8873530 OTBLIRFRWHFQFU-UHFFFAOYSA-N 458.656 7.318 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)cc1Br 8903831 AEILCYHZIRHNPB-UHFFFAOYSA-N 483.318 5.535 0 40 JKAB CSc1nsc(SCC(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)n1 9026952 WTKYMJGKNIIUGT-UHFFFAOYSA-N 484.550 5.262 0 40 JKAB COc1ccc(OC)c(NC(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]32)c1 9033907 XROJELMJOPWTCH-PIZZNKLWSA-N 464.650 6.659 0 40 JKAB biogenic CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccc(Cl)cc1 9072028 ZPVSPUARTJZZMZ-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB Cc1cccc(CSc2nc(-c3ccccc3Cl)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116370 YCYJLINFCFDCBL-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB COc1cccc(CSc2nc(-c3ccc(Cl)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116380 RYOAZDXHXUJDOT-UHFFFAOYSA-N 492.000 5.990 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3C[C@H](C)C[C@@H](C)C3)cc21 9118992 RXLKLWDFOXOFFO-RTBURBONSA-N 470.610 5.256 0 40 JKAB COc1ccc(C(=O)N(Cc2ccc(-c3cc(Cl)ccc3Cl)o2)[C@H]2CCS(=O)(=O)C2)cc1 9130546 CZJWJEWMNHXXCU-KRWDZBQOSA-N 494.396 5.092 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)NCc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 9142396 XSWZULMDVLROQE-UHFFFAOYSA-N 473.598 5.740 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)c1c(ncn3nc(-c4ccccc4)nc13)O2 9303648 KRDFWRSHOXNIJA-QHCPKHFHSA-N 456.509 5.571 0 40 JKAB CCOc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@@H]3c2ccccc2OC)cc1OC 9346143 BDIZVKCFHCQOAW-WUFINQPMSA-N 496.567 5.215 0 40 JKAB O=C(CSc1nnc(NC(=O)C2CCCCC2)s1)Nc1cc(C(F)(F)F)ccc1Cl 9365949 YGRANAIODSHZQQ-UHFFFAOYSA-N 478.949 5.460 0 40 JKAB C[C@@H](NC(=O)c1cccc(Br)c1)c1nc2ccccc2n1Cc1cccc(Cl)c1 9369770 VRFDENBSJYVNIC-OAHLLOKOSA-N 468.782 5.992 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(Oc2ccccc2)c1 9377415 MUXQKWGYHRDIBR-JOCHJYFZSA-N 454.979 5.623 0 40 JKAB Cc1cc(C)c(NC(=O)CNC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)c(C)c1 9390436 XWTZEODKRBMDFL-UHFFFAOYSA-N 488.588 5.208 0 40 JKAB O[C@@H](CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)c1ccccc1 9469372 ZVSNZDUOIHIDTG-FQEVSTJZSA-N 476.652 5.995 0 40 JKAB COc1ccc2oc(=O)c(-c3nc(-c4ccccc4)c4cc(Br)ccc4n3)cc2c1 9514230 UKILPWDZSSIVJX-UHFFFAOYSA-N 459.299 5.841 0 40 JKAB CCc1oc2ccccc2c1CN(C)C(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2)n1 9582333 FCMUCBRVZXAYPM-CCEZHUSRSA-N 459.571 5.808 0 40 JKAB Cc1sc2nc(S[C@H](C)c3nnc(-c4ccccc4)o3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 9585853 ODYUFFJXSNCAKU-OAHLLOKOSA-N 495.029 6.621 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 9613674 TVZXABAOPVVYEZ-UHFFFAOYSA-N 457.534 5.108 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3 9664183 ZUCJXKRNKMBHCC-UHFFFAOYSA-N 495.601 5.205 0 40 JKAB CCn1c(SCc2csc(Nc3ccc(OC)cc3)n2)nnc1-c1ccc(OC)cc1 9669641 XSSZLJSTCZWTIU-UHFFFAOYSA-N 453.593 5.475 0 40 JKAB CCc1ccc([C@@H](NC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)c2cccc(F)c2)cc1 9883385 QSJWQJHGZBECEN-JWQCQUIFSA-N 499.051 5.799 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Cl)c4Cl)ccc3o2)c(Cl)c1 9892164 NKJAYNZUGTXBEF-UHFFFAOYSA-N 490.799 6.890 0 40 JKAB CCc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)cc1 9909461 QZXLCKAXYRPYRQ-UHFFFAOYSA-N 469.979 5.131 0 40 JKAB COc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cccc(C)c2O3)c1 9955194 QDOZUDDRFDWQHJ-UHFFFAOYSA-N 469.566 5.888 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4cccc5ccccc45)ccc3o2)cc(OC)c1OC 10120234 AKALBIBITGWCNP-UHFFFAOYSA-N 454.482 5.926 0 40 JKAB O=C(NCCCn1ccnc1)c1ccccc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 10313275 OJPCDMUILDNQPV-UHFFFAOYSA-N 473.385 5.477 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCSC2CCCCC2)cc1)c1cccc(Cl)c1 10371871 RVWNOSUHKRLENT-UHFFFAOYSA-N 481.083 5.102 0 40 JKAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1Br 10684156 KQTBSPHSAXQHJI-OAHLLOKOSA-N 455.352 5.148 0 40 JKAB CC(C)n1c(SCC(=O)N(C)Cc2ccccc2Br)nc2cc(Cl)ccc2c1=O 10870307 MVAMQLJVYBEFAB-UHFFFAOYSA-N 494.842 5.144 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3ccccc3F)sc2c1 11614456 UKGLMUCWWUMYIU-QHCPKHFHSA-N 486.524 5.999 0 40 JKAB COc1ccc([C@H](O)P(=O)(O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 11667431 ZOBOYBARNZZRMT-QJEDNTJGSA-N 494.653 7.834 0 40 JKAB Cc1ccccc1N(CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)Cc1ccccc1 11847494 RVVGXXSFTIPAFC-UHFFFAOYSA-N 462.549 5.410 0 40 JKAB O=C1Nc2ccc(Cl)cc2[C@]12Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 12130085 CTQRGOOYUAGKDN-REWPJTCUSA-N 498.739 5.590 0 40 JKAB Cc1ccc(OC(=O)c2ccc([C@@H]3Oc4ccccc4[C@H]4CC(c5ccc(F)cc5)=NN34)cc2)cc1 12276094 JLKCGSGPBJICKY-PXJZQJOASA-N 478.523 6.596 0 40 JKAB CCN1C(=O)c2cccc3c(NC(=O)c4ccc(-c5nc6ccccc6s5)s4)ccc1c23 12378205 XXKMOJLCOMOLTE-UHFFFAOYSA-N 455.564 6.410 0 40 JKAB CCN(CC)C(=O)CSc1ccccc1C(=O)NCCOc1ccccc1Cc1ccccc1 12411520 OAMAZUZVEUCEFJ-UHFFFAOYSA-N 476.642 5.047 0 40 JKAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 12420572 VVNRXHLRZKJTDX-IGKWTDBASA-N 463.405 5.309 0 40 JKAB Cc1nc(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)nc(C)c1C 12537988 MGINMQPTAZPPBX-SANMLTNESA-N 466.610 6.025 0 40 JKAB Cc1[nH]c(SCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)nc1Cc1ccccc1 12538563 LDRZVHWTULDTCJ-UHFFFAOYSA-N 472.618 5.025 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)nc3ccccc32)c1 12555747 WVWLWVLWVUIBTD-QFIPXVFZSA-N 459.615 5.906 0 40 JKAB CC(C)(C)c1csc(NC(=O)CSc2nnc3c4c(-c5ccc(F)cc5)csc4ncn23)n1 12641172 UVYRJXVMMNWWQP-UHFFFAOYSA-N 498.634 5.630 0 40 JKAB Cc1ccnc2nc(C(=O)N(Cc3cccc(C(F)(F)F)c3)Cc3cccc(C(F)(F)F)c3)nn12 12781913 IPYJCAKRXUJPPL-UHFFFAOYSA-N 493.411 5.313 0 40 JKAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(Br)cc1Cl 12865421 GGEIHCSUXZHBOR-UHFFFAOYSA-N 453.808 5.154 0 40 JKAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1 12871422 XSQYWMLMQVUWSF-FEDWKDCGSA-N 458.727 6.949 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 13128386 YXUPXNDBHGSYLF-UHFFFAOYSA-N 480.612 5.001 0 40 JKAB Cc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)n(-c2ccccc2)n1 13625783 BUFMVJWYQQNIGA-AZUAARDMSA-N 466.467 5.290 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc2C)c1 13675281 YNPSZZNFBGRHSR-NRFANRHFSA-N 478.658 6.201 0 40 JKAB Cn1c(SCC(=O)N(Cc2ccc(F)cc2)c2nc(-c3ccccc3)cs2)nnc1C1CC1 14066947 FSGWYLOEFQOKSO-UHFFFAOYSA-N 479.606 5.281 0 40 JKAB Cc1csc(N(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c2ccccc2)n1 14199716 RRIOSLGNJYNSBV-UHFFFAOYSA-N 486.022 5.269 0 40 JKAB O=C(Nc1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1)c1ccccc1 14269819 XQJZRPSLQRZBFS-UHFFFAOYSA-N 459.958 5.872 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)c(O)c2)c1 14270175 SKFLIPSDKISMMH-UHFFFAOYSA-N 461.543 5.343 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)N1CCC(C)CC1 14401325 KAWOENIKPQFEDI-UHFFFAOYSA-N 490.931 5.040 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1cccc(C(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1 14404947 XKASYOCMQYRELQ-UHFFFAOYSA-N 474.948 5.656 0 40 JKAB O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccccc1I 14429704 NCAIYXAMFXPXAC-UHFFFAOYSA-N 456.494 5.269 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1ccnn1Cc1ccc(Br)cc1 14781098 FZPDKLRQZIETDP-UHFFFAOYSA-N 485.769 5.574 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=S)NCc2ccccc2)CCCC3)cc1 15022071 TXYKWEJYSWOEKV-UHFFFAOYSA-N 475.661 7.185 0 40 JKAB O=C(c1ccco1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 15906231 CEPFZRWJILDVEY-JMAOXEMGSA-N 451.353 7.023 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCC3)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 15910833 HDBJOMSDODUKDU-GOSISDBHSA-N 495.029 5.896 0 40 JKAB CC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2)N1c1ccc(Br)cc1 16138871 OAVRPTHWCMOZTH-JOCHJYFZSA-N 454.755 6.030 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2c(-c3ccc(C)cc3)csc2c1=O 16846797 TVONHIDNDTUAHD-UHFFFAOYSA-N 484.046 6.146 0 40 JKAB C[C@H]1C[C@@H](C)CN(C(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccc(Br)cc23)C1 17143380 WUSGJUJBBCXOSV-HDICACEKSA-N 479.462 7.080 0 40 JKAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)c(O)c1 17410445 ZSNKYYFIHCRORV-UHFFFAOYSA-N 484.883 5.426 0 40 JKAB COc1cc(OC)cc(-c2n[nH]c(SCc3nnc(-c4ccc(Cl)cc4Cl)o3)n2)c1 19928986 NJJCUZNLBHSBEM-UHFFFAOYSA-N 464.334 5.138 0 40 JKAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)cc2)C1 20459498 DOGKHGIWAOBWFA-IBGZPJMESA-N 498.048 5.625 0 40 JKAB O=C1C[C@H](c2ccc(Cl)cc2)Cc2nc3nc(SCc4cccc(Cl)c4)nn3cc21 20632608 PMGQMEKFFGCOHI-OAHLLOKOSA-N 455.370 5.636 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)cc1Cl 20767255 CHZBZRGVQITXQC-UHFFFAOYSA-N 491.396 5.396 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)CC1 21578325 BQINLEHFOFYRQM-HNNXBMFYSA-N 498.838 5.502 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 22233059 XBKFRFXLDBNPRE-UHFFFAOYSA-N 487.021 5.447 0 40 JKAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 22278751 YLWJQWWTNVHJEB-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22430733 NGTCTRKPGZIUKJ-JOCHJYFZSA-N 494.657 5.590 0 40 JKAB Cc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1Cl 22536910 DEPVCSZDPXRRNC-UHFFFAOYSA-N 454.935 5.330 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(OC)c2)cc1 22565169 PLIBXIVVACTGBP-QGZVFWFLSA-N 458.514 5.027 0 40 JKAB O=Cc1cn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccc(Br)cc12 22567408 YLAQHKKADBTREI-UHFFFAOYSA-N 459.649 5.527 0 40 JKAB CCOC(=O)Cn1nc(-c2cccc(Br)c2)cc1-c1cccc(Br)c1 22573058 MSAZFNDZHUEDRJ-UHFFFAOYSA-N 464.157 5.305 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 22709884 ZRVWGYDGRUGQFD-UHFFFAOYSA-N 473.779 6.640 0 40 JKAB CC(C)c1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)cc1 24986307 BQHAPAZGFKEGFM-UHFFFAOYSA-N 477.413 6.099 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1 26093419 AYMUYHQOJOAUMV-UHFFFAOYSA-N 486.416 5.249 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1C(=O)N1CCCCCC1 26119803 JXKGLMWJWWFOLM-UHFFFAOYSA-N 473.447 5.532 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccc(Br)c1)C2=O 26570936 PNKGRZGCYRYABN-MZMCHBNCSA-N 455.436 6.335 0 40 JKAB biogenic Cc1c(C(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)oc2ccc(Cl)cc12 27993001 ZSGIGIGRQHGUAP-AWEZNQCLSA-N 470.349 5.017 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2cc(C)ccc2C)c1 28047502 IFYQLRSLOVQRKQ-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2cc(C)ccc2C(C)C)CC1=O 31903506 LMIQTYZKQJUQNV-QFIPXVFZSA-N 483.612 6.076 0 40 JKAB Cc1ccc(-c2noc(-c3c(NC(=O)c4ccc(Br)cc4)sc4c3CCCC4)n2)cc1 32624584 AZKIIGPXQRSXEE-UHFFFAOYSA-N 494.414 6.667 0 40 JKAB Cc1ccc(N2CCN(c3cc(C(C)(C)C)nc4c(-c5ccc(F)cc5)c(C)nn34)CC2)cc1 32929403 YDYQDQSXYJSDIU-UHFFFAOYSA-N 457.597 5.776 0 40 JKAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(CSc2nc(C)cs2)cc1 32983411 SRIADMIWSBOQIC-UHFFFAOYSA-N 454.577 5.439 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)Nc2cccc(Cl)c2)c1 32984560 NEJKRQZPWQOWGI-UHFFFAOYSA-N 497.041 6.454 0 40 JKAB O=S(=O)(Cc1nc(-c2ccc(OCc3ccccc3)cc2)no1)c1ccc(Br)cc1 33274032 NOUPGLLMMPVSIV-UHFFFAOYSA-N 485.359 5.052 0 40 JKAB COc1cc(C(=S)N2CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl 35104134 FRPRUOQVYJTZMI-UHFFFAOYSA-N 489.262 6.505 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cc2c(C(F)(F)F)cc(-c3cccs3)nc2s1 36378212 JPGNVACEDWOZEX-QWQRMKEZSA-N 467.578 7.661 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1 36749002 GVWKVYILUMYCMG-PIPMEXSNSA-N 491.600 6.636 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2c(-c3ccc(C)cc3)csc2c1=O 38486782 IPZWSXMSNQJDDA-UHFFFAOYSA-N 463.628 5.801 0 40 JKAB CCOc1ccc(-c2csc(-c3nnn(-c4ccc(Oc5ccccc5)cc4)c3N)n2)cc1 38486797 UEVFXUUMIOWULZ-UHFFFAOYSA-N 455.543 5.831 0 40 JKAB O=C(Nc1cccc(Br)c1)c1nn(-c2ccc(F)cc2)cc1OCc1ccc(F)cc1 38501485 LSXHCCHQHZLUHO-UHFFFAOYSA-N 484.300 5.744 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)c1 39759995 RZYDJSLUKGZTBM-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB COc1ccc(-c2cc(NC(=O)COc3ccc(C(C)(C)C)cc3)n(-c3ccccn3)n2)cc1 41156023 YXVJKJXTPDUWSB-UHFFFAOYSA-N 456.546 5.258 0 40 JKAB C(=C/c1ccccc1)\C[C@@H](/C=C/c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 44831321 FFKBIJDNNHKVGD-CBJMUCKKSA-N 484.687 7.579 0 40 JKAB in-vitro Cc1ccc([C@@H](NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)c2ccccc2)cc1 44899712 MYSAHTAVZXZKIR-NDEPHWFRSA-N 484.621 5.932 0 40 JKAB CC(C)Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)o2)cc1 51317317 ZEFHFYPCTTUGOX-UHFFFAOYSA-N 479.520 5.401 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)c(C)c1)c1cccc(C)c1 57428452 MIBGFSVEPIMKSP-UHFFFAOYSA-N 463.628 5.518 0 40 JKAB O=C(OCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)c1ccccc1Oc1cccnc1 62602250 BWJQNBLRKRNILU-HXUWFJFHSA-N 489.578 5.532 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1ccc(Cl)cc1F 67216191 ZANNSRBGFRKZPX-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@@H]1CCCCN1C(=O)c1ccccc1)C1CCCCC1 72215778 NSWNCLVGJZOZPV-DEOSSOPVSA-N 463.622 6.523 0 40 JKAB O=C(CCCc1nc(-c2ccc(F)cc2)no1)Nc1ccccc1SC[C@@H]1CC1(Cl)Cl 72272696 BBZXPDNMDTVDSC-HNNXBMFYSA-N 480.392 6.123 0 40 JKAB C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 72333664 RDVWDSMPBNYKJA-GMAHTHKFSA-N 453.767 6.519 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1 100394584 VOLFQKQFFHZKNC-PUZWTLIVSA-N 458.945 5.666 0 40 JKAB COc1ccccc1C(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2 101009974 QGXZZAJDKAZLRG-NRFANRHFSA-N 492.366 5.902 0 40 JKAB C[C@H](NC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103012743 CFOGGFIMLSKXAB-WCLQXYBISA-N 460.496 5.277 0 40 JKAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccc(C)cc3)c3ccc(C)cc3)[C@H]2C1=O 103130427 MBUZLQHZBJEZQJ-PJEHFJQTSA-N 489.571 5.514 0 40 JKAB O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1Cl 106688080 IZABTYTZYNDSNO-GRSHGNNSSA-N 474.321 6.188 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccc(Cl)cc1Cl 106700970 DLUHHPUVZPTAHR-JJFYIABZSA-N 488.367 6.948 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccccc1 106970908 FMXGOORTCCJOJZ-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccccc1 113964616 SNSGXQPPPWUBSE-XMMPIXPASA-N 450.604 5.151 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 169288598 WQUPAMIMJJBIMA-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)C1=O)N1CCCC1 205874280 NNPBYDVPRSMYJF-RGVLZGJSSA-N 491.396 5.231 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222542784 RGNXGFIVBMQNAH-MUAVYFROSA-N 486.656 5.939 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222542807 MWNBOFISLXNKSG-WJOKGBTCSA-N 498.711 6.463 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222626980 DWYODASFCKUYLV-MHZLTWQESA-N 493.047 5.440 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 222781903 BMYMCAWZUVMCJV-JOCHJYFZSA-N 487.021 5.120 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222936657 ZDACXEXLKGCSNJ-SFHVURJKSA-N 477.476 6.381 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC)cc1OCC 223275543 JRZRLEAISMKVDD-OAQYLSRUSA-N 495.447 5.277 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 223317455 LZLCJLJDIFEYLA-FQEVSTJZSA-N 453.435 5.170 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 223433749 JBRVXSMXJLLABZ-YWEHKCAJSA-N 456.630 5.482 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(OC)cc1 223496599 UVJPRKXTCCXSRJ-OAQYLSRUSA-N 481.420 5.103 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccncc1 223513629 ZCIRBOYLJBYGFT-XZOQPEGZSA-N 481.408 6.216 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223826604 LZOHYGDVTUPCAB-IBGZPJMESA-N 459.055 5.358 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 223978451 DJRKUGXQRKXGQO-VWLOTQADSA-N 481.061 5.598 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 224028298 XNJVIQPACIXBOZ-HHHXNRCGSA-N 460.618 5.505 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 224051802 BHGZDASHCYJCKD-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 224107211 KLZWDIVKGNGXFS-MHZLTWQESA-N 492.660 5.534 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1Br 224168249 DUBXGRVLEOYPQT-QFIPXVFZSA-N 489.454 5.203 0 40 JKAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccc(Cl)c(C)c1 224209045 JYHFQKKCQJWDLD-UHFFFAOYSA-N 464.993 5.194 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)cc1 224221742 JGZWWTXBYQTYIP-DQEYMECFSA-N 468.582 5.144 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)c1 224242931 RTSLOTQULQQWTH-ZEQRLZLVSA-N 478.543 6.377 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1cccc2ccccc12 224636623 ORPICYBYVAWBQK-UHFFFAOYSA-N 491.971 6.740 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(C)o3)cc2)cc1 224726293 AYGHQVJEBIKSMD-LOSJGSFVSA-N 457.555 5.961 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224877488 GYTUSHQPFAMMFY-OAHLLOKOSA-N 471.425 5.309 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225129392 BCKZCUAGMJWCLT-NDEPHWFRSA-N 472.629 5.019 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225227213 JQBVDWXRWNFYBX-NDEPHWFRSA-N 484.640 5.463 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225249566 HHHGIWCDGHQYBL-MOPGFXCFSA-N 495.516 6.175 0 40 JKAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)COc3ccccc3Cl)cs2)cc1 225249820 HRKKJDMVBIYOCM-CIAFOILYSA-N 474.007 5.502 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 225262484 YNKIMSAZCCBQFO-AREMUKBSSA-N 460.643 5.335 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)N[C@@H](C)CC)cc1 225275650 RFYDKKRMOPAQNV-ZWKOTPCHSA-N 463.449 5.820 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 225283199 HCGGRESYSOLXAK-GJZGRUSLSA-N 471.812 5.358 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1cccnc1 225337071 DTOQXNYQWWWDJQ-IZLXSDGUSA-N 497.668 5.908 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 225349810 NMNOCKARNOVDDH-QZTJIDSGSA-N 463.043 5.163 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 225393021 UOIVAKLYVVTGOZ-LJAQVGFWSA-N 486.631 5.847 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1 225477184 CQISFBWDAFAWKM-UHFFFAOYSA-N 492.685 5.502 0 40 JKAB COc1ccc(CNC(=S)Nc2ccc(CSc3ccccc3)cc2)c(OC)c1OC 225526100 MEHTZRXDBITSFW-UHFFFAOYSA-N 454.617 5.491 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 225567861 BGMCHFWFWUFHDL-KRWDZBQOSA-N 451.394 5.094 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 225670117 ZUJLKTHWYVSNEQ-VGOFRKELSA-N 481.489 6.198 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 225745416 NBKKEYJNWBWWTK-ZHRRBRCNSA-N 483.867 6.302 0 40 JKAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225750611 YUUVYFGQFGOKRT-NRFANRHFSA-N 494.638 5.000 0 40 JKAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)Nc1ccc(OCc2ccccc2)cc1 225819510 VENZOOYCWDKMCV-UHFFFAOYSA-N 478.346 5.649 0 40 JKAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)Nc1ccccc1Sc1ccccc1 225820847 QQQJQAQIENTZBX-UHFFFAOYSA-N 480.387 6.222 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 226062505 RRMPGFNMBHZKMY-UHFFFAOYSA-N 497.430 5.167 0 40 JKAB CCCOc1cccc(-c2cc(-c3cc(C(=O)O)ccc3OCCC)nn2CCc2ccccc2)c1 257209556 BQVZDNHQROHXIF-UHFFFAOYSA-N 484.596 6.736 0 40 JKAB Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4cccc(Oc5ncccn5)c4)C3)n2)c1 257216004 CSQDWJUREITVRY-NRFANRHFSA-N 467.529 5.179 0 40 JKAB O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257217690 DADMSNVPRPRMGB-OAQYLSRUSA-N 451.885 5.690 0 40 JKAB O=C(O)c1cnc([C@@H]2CCCCN2Cc2ccc(Cl)cc2)nc1CCc1ccc(F)cc1 257232175 GJSIFZGEEMFNSU-QHCPKHFHSA-N 453.945 5.480 0 40 JKAB Cc1ncsc1-c1ccc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)cn1 257264174 LTFFOCMYOMWESD-LJQANCHMSA-N 462.550 5.251 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260917418 DFLDHRVEXXCTGZ-QRQCRPRQSA-N 483.461 5.294 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(Oc3ccccc3)cc2)cc1 408545841 AOLIZQYDJOQJAC-UHFFFAOYSA-N 490.556 5.760 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(CC)cc2)cc1NC(=O)c1ccc(Cl)cc1 408558293 QFVWGNRHDSYNKT-UHFFFAOYSA-N 458.967 5.354 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccccc2OC)n(CC)c1-c1ccc(Br)cc1 408561985 MKIHETJVZNKQOP-GYHWCHFESA-N 459.409 5.701 0 40 JKAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1OCC 408585302 CWXRJJZPOCIAMP-UHFFFAOYSA-N 490.965 5.900 0 40 JKAB Cc1cc(S(=O)(=O)N[C@@H](C)CCc2ccccc2)ccc1NC(=O)c1ccc(Cl)cc1 408606319 LMUYYHPKVAAMOX-SFHVURJKSA-N 456.995 5.200 0 40 JKAB CN(c1ccccc1C(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1 408616532 AGDTYLZEHPZKOI-UHFFFAOYSA-N 456.567 5.031 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1 408674839 JOAIKEZSNOASKR-UHFFFAOYSA-N 480.630 5.773 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(C(C)C)cc1 408675012 FVNDFTPTWDQGNI-UHFFFAOYSA-N 472.994 5.590 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC(C)C)cc2)cc1 408677098 ALRGUCCMMCXMQA-UHFFFAOYSA-N 456.589 5.249 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccccc2)c1C 408695271 PCHYNXMNPUSVLO-UHFFFAOYSA-N 460.537 6.596 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2cccc(Cl)c2)c1 408697571 HYQHPVKDSLRZFT-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(SC)cc3)cc2)cc1 408701141 SCZXQIKVEVTBMR-UHFFFAOYSA-N 468.644 5.829 0 40 JKAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)cc1 408701228 UQUPMJAUKWPPQO-UHFFFAOYSA-N 472.651 5.201 0 40 JKAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)COc1cc(Cl)c(Cl)cc1Cl 408714938 YWTYDKZRPZXFCZ-UHFFFAOYSA-N 482.795 6.032 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)O)cc3s2)c(C)c1 408749385 GLSUMPOARUKEFR-RTBURBONSA-N 468.644 6.343 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1 408801541 USGDUBOZBWJNAG-UHFFFAOYSA-N 464.781 6.978 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)SCc2ccccc2)cc1 408922652 GEBBOIJSDYKTFT-QGZVFWFLSA-N 475.035 5.710 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409058315 MIZIEJQMFZUCDO-XMMPIXPASA-N 493.677 5.588 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1ccccc1F 409070270 NRXFJOPVUKDRAD-KEBDBYFISA-N 487.314 5.817 0 40 JKAB CCOc1ccc(NCc2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)cc1 409112829 LWCBXWQACFWQHJ-UHFFFAOYSA-N 456.336 5.737 0 40 JKAB Fc1cccc(COc2c(Br)cc(Br)cc2CNc2ccccc2)c1 409116746 KDCUYEYZWXCWPE-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1ccc(F)cc1 409121062 VSNIXYYXDSYGHC-UHFFFAOYSA-N 464.762 6.750 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)cc(I)c1OCc1ccccc1 409121091 YCPXIHWUHBPQSB-UHFFFAOYSA-N 487.381 6.498 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1cccc(C)c1 409202691 SXILCJWCLYMZCM-UQQQWYQISA-N 459.567 5.862 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409250434 LQKPCHXFUWJMDC-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB CCOc1cc(CNc2ccccc2)cc(Br)c1OCC(=O)Nc1ccccc1 409254498 XMUKHXJZMRVHMY-UHFFFAOYSA-N 455.352 5.477 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(C)cc2)cc1 409324185 RNFAQEKMTJEPKO-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(C23CCC(CC2)CC3)cc1 409335299 LLGQJVNJCDWROE-QGJHECOESA-N 478.633 5.957 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O 409345055 LEPVDLHVNZACAX-UYRXBGFRSA-N 466.540 5.114 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1 409355382 CXZRDWNQOKFMDZ-UHFFFAOYSA-N 465.337 5.888 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)c1 409359550 KEAGUXQEPMZLPB-UHFFFAOYSA-N 481.474 5.903 0 40 JKAB Cc1ccc(-c2n[nH]c(O)c2C(c2ccc(N(C)C)cc2)c2c(-c3ccc(C)cc3)n[nH]c2O)cc1 409373723 ZOTNMWQZUHRKOV-UHFFFAOYSA-N 479.584 5.741 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1 409378327 NYAULBACAOOHLB-UHFFFAOYSA-N 450.951 5.333 0 40 JKAB COc1cccc(-c2cc(-c3ccc(C)cc3OCC(=O)O)nn2Cc2ccccc2)c1OC 585264437 BVYIFTUMGMKKJR-UHFFFAOYSA-N 458.514 5.054 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)cc1 648182 GCRIMTMVEGCDPB-UHFFFAOYSA-N 480.977 5.239 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 786287 XJPNSENVPFVQTA-UHFFFAOYSA-N 464.978 5.251 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1 868888 OCFRGMQGGZDHEG-LJQANCHMSA-N 456.571 5.565 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 875270 GNACPZNGIWKISY-IBGZPJMESA-N 459.590 5.614 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 884650 SKFMVPYNROEPSV-UHFFFAOYSA-N 477.655 6.004 0 40 JKAB CCOC(=O)c1c(NC(=O)CSCC(=O)Nc2ccc(Cl)cc2)sc2c1CC[C@@H](C)C2 958765 IKUOGROVNMTJLB-CYBMUJFWSA-N 481.039 5.013 0 40 JKAB COc1cc2cc(CN(Cc3ccccc3Cl)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC 1335816 VMHNRKDKIQASNU-UHFFFAOYSA-N 495.938 5.572 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1371082 FSVADKZWSWNWSX-UHFFFAOYSA-N 485.540 5.117 0 40 JKAB COC(=O)c1ccc(CN2C(=O)[C@@H](C)N(C(=O)c3cccc(C(F)(F)F)c3)c3ccccc32)cc1 1381877 JEYUPCFKMODDCL-MRXNPFEDSA-N 482.458 5.074 0 40 JKAB C[C@@H](Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1 1383664 ODRZTJPGDYKFAG-MRXNPFEDSA-N 456.926 5.720 0 40 JKAB aggregator CC(C)(C)[C@@H]1CCc2c(sc3nnn(Cc4c(Cl)ccc(Cl)c4Cl)c(=O)c23)C1 1785011 UPHPCTGWECEZOD-SNVBAGLBSA-N 456.826 6.013 0 40 JKAB CCCOc1ccc(C(=O)Nc2cc(-c3nc4cc([C@@H](C)CC)ccc4o3)ccc2Cl)cc1 1846160 PFCWUFHYTGDPOG-KRWDZBQOSA-N 462.977 7.703 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5ccccc5)cc4)c3)nc2c1 1851844 ZGCZZNMTSIOEJQ-IBGZPJMESA-N 480.995 8.581 0 40 JKAB COC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccccc4)ccc3c2=O)cc1 2049952 CBKNNKZQJZWGLX-UHFFFAOYSA-N 470.399 5.970 0 40 JKAB Cc1c(CC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2111592 SMUHEIXGLOSHKL-ACSYHNTCSA-N 471.553 5.211 0 40 JKAB biogenic CCCC[C@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 2118141 HJKBOERIDJKGHW-QHCPKHFHSA-N 489.568 5.824 0 40 JKAB biogenic CCc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2ccccc2)cc1 2128473 IBFTVKXEMWCVQF-UHFFFAOYSA-N 483.424 6.534 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)ccc12 2146976 YECQZWNXGKOFNB-NRFANRHFSA-N 465.546 5.095 0 40 JKAB biogenic Cc1cccc(C)c1NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1 2324827 ZTRKNSMKOPHTKG-UHFFFAOYSA-N 469.035 5.921 0 40 JKAB Cc1nc(SCc2c(Cl)cccc2Cl)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 2383722 QKTAGQNNVFYHFH-UHFFFAOYSA-N 476.454 6.998 0 40 JKAB COc1cc(-c2noc(-c3ccccc3C(=O)Nc3ccc(Cl)cc3)n2)cc(OC)c1OC 2416069 YBWJFYVBKCIHSS-UHFFFAOYSA-N 465.893 5.335 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2ccccc2Cl)cc1 2452921 CQBWCHBRJNUMNW-UHFFFAOYSA-N 466.969 6.074 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccccc3Cl)n2-c2ccc(Cl)cc2)cc1 2453364 CKSXXGCNEAKLJQ-UHFFFAOYSA-N 496.463 7.514 0 40 JKAB O=C(O)c1cnn(-c2nc(-c3ccc(-c4ccc(Cl)cc4Cl)o3)cs2)c1C(F)(F)F 2513370 PEFHFYXOZDRVBE-UHFFFAOYSA-N 474.247 6.280 0 40 JKAB Cc1ccc(Nc2nc(CSc3nnc(-c4ccc(OC(F)F)cc4)n3N)cs2)cc1 2663161 UDHXUVMADKWXCN-UHFFFAOYSA-N 460.535 5.061 0 40 JKAB CCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3C)c2=O)CCCCC4)cc1 2686483 LCFJVISZNBYVHB-UHFFFAOYSA-N 460.599 5.238 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C)c4)n2)Cc2cccc(C)c2O3)cc1 2691174 BNVNLIUCDQZKBP-UHFFFAOYSA-N 467.594 6.496 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(Cl)cc2)c2ccccc23)cc1C 2693116 ZPLVBXXGUHPRAX-UHFFFAOYSA-N 463.950 5.124 0 40 JKAB Clc1ccc(-n2c(SCCOc3ccc(Br)cc3)nnc2-c2ccncc2)cc1 3295581 TZVWPGAGRKLDDZ-UHFFFAOYSA-N 487.810 5.916 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CCCC1 3295786 AYSSSHFYFKHQAZ-UHFFFAOYSA-N 466.626 6.119 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(C)cc2)cc1 3327579 ZZELDBDNVXKAQQ-UHFFFAOYSA-N 486.641 6.325 0 40 JKAB Cc1ccc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)c1 3328409 OQROOZYJPZMDSE-UHFFFAOYSA-N 489.420 5.615 0 40 JKAB COCCNc1nnc(S[C@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)s1 3534067 XLCAVJWPWSAGGI-CQSZACIVSA-N 485.660 5.301 0 40 JKAB CCSc1nnc2c(n1)O[C@@H](c1ccc(OC3CCCC3)cc1)N(C(C)=O)c1ccccc1-2 3653347 DRFIYBAODSPBGD-DEOSSOPVSA-N 462.575 5.416 0 40 JKAB Cc1cccc([C@]2(C)CC(C)(C)N(C(=O)COc3nc4ccccc4s3)c3ccccc32)c1 4181397 DIZKJSVUVDQJLI-NDEPHWFRSA-N 456.611 6.505 0 40 JKAB COc1ccc(N2C(=O)[C@H]3[C@H]4CCCCCCCCC[C@H]4c4c([nH]c5ccccc45)[C@@H]3C2=O)cc1 5941010 NXBKXOJXZYWTER-SDDHZKHCSA-N 470.613 6.688 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccc(Br)cc2)n1Cc1ccccc1)CCCC3 8432086 VYNVOQVTZJZQCI-UHFFFAOYSA-N 497.483 6.440 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]1c1ccccc1 8652816 SVMASLBUCIJMAQ-MHZLTWQESA-N 467.569 5.516 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2 8687014 LSALDRWPGGIHGB-MHZLTWQESA-N 490.625 5.204 0 40 JKAB C[C@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)Nc1ccc(Br)cc1 8735168 AXUVUCLIUXFLHY-JTQLQIEISA-N 470.414 5.684 0 40 JKAB O=C1/C(=C\c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c2ccccc2N1Cc1ccccc1 8743608 GSXUHOLDFQWWRK-BWAHOGKJSA-N 489.962 6.127 0 40 JKAB CCc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 8770373 SYXRTXGZCXTMTM-AREMUKBSSA-N 495.051 7.930 0 40 JKAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1 8812540 YCKCSOFIPJPQPB-UHFFFAOYSA-N 453.564 5.330 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2ccccc2)c(C)c1 8832308 RLMWDAKXMLNTTA-MDWZMJQESA-N 465.347 5.670 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)N[C@H](C)c1ccc2c(c1)CCCC2 8879319 DCEKDOLGCWKNIB-ZHRRBRCNSA-N 489.479 5.057 0 40 JKAB O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(NC(=O)c2cccc3ccccc23)cc1 9062154 CTGAOAVPDPNHSQ-UHFFFAOYSA-N 450.523 5.863 0 40 JKAB COc1ccc(-c2nc3c(c(SCc4cccc(OC)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116378 TYDSPOOGVLIIBJ-UHFFFAOYSA-N 487.581 5.345 0 40 JKAB COc1ccc(OC)c([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)c2ccccc2Cl)c1 9215897 MTFTUQDALBZYGE-QFIPXVFZSA-N 480.948 5.366 0 40 JKAB COCCCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)cs/c1=N/c1ccccc1 9291428 OUEVYXVLNURJFE-WQTCLAOLSA-N 499.702 5.152 0 40 JKAB COc1cc(/C=C2\NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 9295885 GKYFCRFITKKMER-MOSHPQCFSA-N 450.947 5.190 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc(Oc2ccccc2)cc1 9332443 WJWARBIJFLRGMH-UHFFFAOYSA-N 487.972 5.992 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)cc1 9345436 AHOZVKIHYVRGIR-UHFFFAOYSA-N 473.620 7.589 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)c(OC)c1 9345902 QYPYEBUHZCNRGT-IZZNHLLZSA-N 498.608 5.886 0 40 JKAB O=C(CCCSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)c1cccs1 9411958 ZRXMOGPTIRNLTM-UHFFFAOYSA-N 463.584 5.539 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 9425789 WQPSEJXRUSLKHJ-NDEPHWFRSA-N 489.571 5.825 0 40 JKAB CNC(=O)c1cccc(NC(=O)c2ccccc2SCC(=O)Nc2cc(Cl)cc(Cl)c2)c1 9515477 KKYWMXPYPNDKST-UHFFFAOYSA-N 488.396 5.336 0 40 JKAB Cc1sc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C)nc1-c1ccccc1 9601262 UHRLHJFIQAOXAZ-UHFFFAOYSA-N 486.022 5.210 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)c3ccccc3S[C@H]3CCS(=O)(=O)C3)cc2)c1 9605400 FEPCIKACTZCYPF-NRFANRHFSA-N 453.585 5.319 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)c4cccc(Br)c4)cc32)cc1 9738591 XSXPIZCWFIQZDT-UHFFFAOYSA-N 485.403 5.151 0 40 JKAB C[C@@H](NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)c1ccccc1 9780867 PUXBJFHQJQQNSR-LLSQANQASA-N 483.321 6.341 0 40 JKAB O=c1c(Cl)c(N2CCC[C@H](c3nc4ccccc4s3)C2)cnn1-c1ccc(C(F)(F)F)cn1 9789100 AUTMLNKCEJXNCL-ZDUSSCGKSA-N 491.926 5.293 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccccc1F 9805903 JUPAHDZYZJBAOW-UHFFFAOYSA-N 462.333 5.512 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)cs1 9817632 JWRIWAUOOBBUKQ-FRFYRWIFSA-N 488.638 6.204 0 40 JKAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCC[C@@H](c2nnc3ccccn23)C1 12391959 KLYHWLCBJIWLGU-LJQANCHMSA-N 467.960 5.618 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)c(Cl)c2)c1 12590614 PFZKSQPDPUQXKX-UHFFFAOYSA-N 484.408 6.040 0 40 JKAB CCOc1ccc(N2C[C@H](C(=O)N(Cc3ccccc3)c3nc4ccc(C)cc4s3)CC2=O)cc1 12632395 WYXGLXNIECXZBU-OAQYLSRUSA-N 485.609 5.590 0 40 JKAB COc1ccc(-c2nnc(SCc3cn4cc(Cl)ccc4n3)n2CCc2ccccc2)cc1 12659291 QZGFFQNIWBILAG-UHFFFAOYSA-N 476.005 5.790 0 40 JKAB Cc1cccc(N(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1 12715407 VOXLHXAGBZHKJS-MHZLTWQESA-N 483.587 6.432 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 12866576 KRCIQKJLGDMMCC-OAHLLOKOSA-N 469.563 5.069 0 40 JKAB O=C(Nc1nc(-c2cccs2)cs1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13029770 OXINZZNKLWQTCP-UHFFFAOYSA-N 472.945 5.794 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccccc1SCC(=O)NCc1ccco1 13041353 HTTZKTIASRKEMC-UHFFFAOYSA-N 450.604 6.187 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1 13129489 ZTTVYQCIWKTPKY-UHFFFAOYSA-N 466.606 6.628 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 13497673 QLGXWPBMHHQEPV-HSZRJFAPSA-N 454.617 5.194 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc(CC)ccc2[nH]c1=O 13499238 YJQZWGLBTPLFDI-VWLOTQADSA-N 474.609 5.329 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)C[C@H](C)CC5)c1 13499683 QLUBUKNUYUULJK-CYBMUJFWSA-N 451.621 5.120 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)cc1C 13578829 SSCJEVNDLLRKAO-QFIPXVFZSA-N 461.612 5.537 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4ccc(C)cc4C)cc3c2)S(C)(=O)=O)cc1 13584154 XPIKTJQKCPHOKX-UHFFFAOYSA-N 478.639 6.045 0 40 JKAB Cc1ccccc1NC(=O)[C@@]1(c2ccc(C(C)C)cc2)CC(=O)N1c1ccc(Br)cc1 13593261 NISIAPKXJAJZCL-SANMLTNESA-N 477.402 6.152 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 13628280 KLNVDEVSFIQPRI-QGZVFWFLSA-N 450.966 6.296 0 40 JKAB Cc1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1 13960803 CTMCCEGPIBUERN-UHFFFAOYSA-N 462.207 8.187 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccoc3)c(-c3ccoc3)n2)c(C)n1Cc1ccco1 13990248 SQOPHURDAJOKGU-UHFFFAOYSA-N 460.515 5.426 0 40 JKAB COCc1ccc(C(=O)N(C)Cc2cn(Cc3ccccc3Cl)nc2-c2ccccc2)cc1 14139453 DKAFYGIEWHTWIK-UHFFFAOYSA-N 459.977 5.670 0 40 JKAB CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 14270088 ASXNCWSRQOVTOY-CSKARUKUSA-N 461.370 6.179 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3nc4c(Cl)c(Cl)ccc4s3)o2)cc1Cl 14275635 DIMRBJRILXNSOU-UHFFFAOYSA-N 496.828 6.952 0 40 JKAB Cc1cccc2sc(NC(=O)NCCCCCCNC(=O)Nc3nc4c(C)cccc4s3)nc12 14360999 KWUPRDFQYAYYOT-UHFFFAOYSA-N 496.662 6.026 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1 14866751 GVOISUAZEZTTSY-UHFFFAOYSA-N 467.877 5.390 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1 15946223 RGHBFWDIMNPPQV-IVZQSRNASA-N 488.575 7.997 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3)CC2)cc1 16291910 HXUTZUPFGOHVGJ-NTUHNPAUSA-N 494.422 5.916 0 40 JKAB O=C(NC[C@H]1CCC[C@H](CNC(=O)c2ccc(Cl)cc2Cl)C1)c1ccc(Cl)cc1Cl 16384933 FEDGYOJIMXIGMT-KBPBESRZSA-N 488.242 6.266 0 40 JKAB O=C1N[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)/C(=C/c2cccc(Cl)c2Cl)S1 16754510 MBNQKABRHQJJIY-OJYQABIDSA-N 494.403 6.688 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4[nH]3)[C@@H](c3ccc(F)cc3)C2)cc1 16953449 QKXRIJVPDASAAS-HSZRJFAPSA-N 460.534 5.181 0 40 JKAB O[C@H]1CCCN(C(=S)Sc2c(-c3ccc(Br)cc3)[nH]c3ccc(Cl)cc23)C1 18194994 VCIBDPQJDSXCDA-HNNXBMFYSA-N 481.868 6.085 0 40 JKAB CCOC(=O)c1c(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)sc2c1CC[C@@H](C)C2 19809943 WWVPPGFCBNZJKW-CYBMUJFWSA-N 473.978 5.640 0 40 JKAB CCc1ccc(Cc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 20197121 YSDTZUZUTBWOMU-UHFFFAOYSA-N 455.889 5.626 0 40 JKAB CCSc1ccccc1NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl 20461045 WFHHKKLVEPRFLJ-UHFFFAOYSA-N 461.008 5.814 0 40 JKAB COc1cc(NC(=O)c2ccc(OC(C)C)cc2)c(-c2nc(-c3ccccc3)no2)cc1OC 20744844 FPCTXKGQJHCZOT-UHFFFAOYSA-N 459.502 5.460 0 40 JKAB COc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 21306191 MMUMUGIIPKIBHX-CQSZACIVSA-N 495.384 5.209 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)CC1 21898214 GJEGHDNIOAFIME-UHFFFAOYSA-N 466.994 5.020 0 40 JKAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1occc1CS(=O)(=O)c1ccccc1 22021381 HDMMWNJTHLXXDB-UHFFFAOYSA-N 488.281 5.287 0 40 JKAB CCOc1cc(CNn2c(CC)n[nH]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1 22110472 LFWMAMQPNHGIBS-UHFFFAOYSA-N 453.395 5.531 0 40 JKAB CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255343 OOIXHPQGIWPSEG-UHFFFAOYSA-N 461.949 6.020 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)cc1C 22428187 FOCGIIBUZVTPCH-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 22757767 JHIYADBZCMQLDL-JLHYYAGUSA-N 497.422 7.204 0 40 JKAB Clc1ccc(OCc2nc(CSc3nnc(-c4ccncc4)n3C3CC3)cs2)cc1 24828708 XMVBRZZSAHEKRD-UHFFFAOYSA-N 455.996 5.656 0 40 JKAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCc2ccccc2)cc1)N1CCCC1 26688711 DFTWXBTZHXSYFC-DQSJHHFOSA-N 489.666 5.476 0 40 JKAB Cc1cccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 30849911 RSZLMUQCBYMJHW-RUZDIDTESA-N 485.049 5.747 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c(C)c1 30853162 BLPLEHFYJVVRSI-OAQYLSRUSA-N 450.604 5.521 0 40 JKAB O=S1(=O)[C@@H](c2ccccc2)[C@H](N2CCCCC2)[C@@H]1[C@@H]1CC2c3ccccc3C1c1ccccc12 31947132 RRIBTWMCISRUHX-IMAJXIBASA-N 469.650 5.677 0 40 JKAB in-vitro Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)ccc1Br 32685367 NGBNBOAMIWZYNK-UHFFFAOYSA-N 479.403 5.736 0 40 JKAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N(Cc3ccco3)C3=CCCCC3)C2=O)cc1C 32736687 VTYKCVHQJALETO-PMERELPUSA-N 497.595 5.179 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCc3ccccc3Cl)nc2c1 33077627 MLLMYKSTJNOIIM-UHFFFAOYSA-N 492.044 6.088 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccco4)sc3c2)cc1 33320694 OJKVWRNCHSOUPL-UHFFFAOYSA-N 452.561 5.250 0 40 JKAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccc(Oc2ccccc2)cc1 34868577 NDAXOHMJVMEASK-UHFFFAOYSA-N 494.613 5.416 0 40 JKAB COc1ccc([C@H]2[C@H]3C(=O)c4ccccc4[C@]3(O)[C@@](O)(c3ccccc3)[C@H]2c2ccccc2)cc1 34888799 MHKQZXSVQZIDFQ-DYAVWONISA-N 462.545 5.164 0 40 JKAB COc1cc(-c2nc3c(-c4ccc(Cl)cc4)cnn3c3c2C[C@H](C)CC3)cc(OC)c1OC 35326939 CZJNFXXGGONFKP-OAHLLOKOSA-N 463.965 5.867 0 40 JKAB CCOc1cc(/C=C2/S/C(=N/c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 35645869 YNNULLATLKXCIH-OEAKJJBVSA-N 499.419 6.863 0 40 JKAB O=C(Nc1ccc(-c2nc3cnccc3o2)c(O)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 36354174 YODFOWMSZKHSLJ-UHFFFAOYSA-N 466.280 6.415 0 40 JKAB CC(C)(SCCc1ccncc1)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 38528866 HGHPMXLJJCFZBU-DEOSSOPVSA-N 476.598 5.128 0 40 JKAB COc1ccc(-c2nc(CSc3nccn4nc(-c5ccc(C)cc5C)cc34)c(C)o2)cc1 38652003 FXFRGTYMABIZQI-UHFFFAOYSA-N 456.571 6.277 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 38756970 SWHGTHCKLCRNJY-DEOSSOPVSA-N 478.545 5.576 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](CC(C)C)c3ccccc3)ccc2C)c(C)c1 38757221 NYSKAXLXHALEGN-RUZDIDTESA-N 464.631 5.930 0 40 JKAB O=C(O)C(NC(=O)c1ccccc1)=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1 41154840 HBVONKSUQLNFBT-UHFFFAOYSA-N 476.406 6.562 0 40 JKAB COc1ccc(-c2csc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c2-n2cccc2)cc1 44167296 AQVPUDSJLQICSA-UHFFFAOYSA-N 464.543 5.493 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CSCc3cccc(Cl)c3)c2)cc1 44903481 HLNUIIKYCCVVMC-UHFFFAOYSA-N 452.019 6.740 0 40 JKAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1ccn2nc(-c3ccc(F)cc3)cc2c1=O 64977418 QLMCALBGUAACSB-UHFFFAOYSA-N 458.493 5.101 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccsc3c2=O)c1 67689935 BZYFBIZCAWCGHV-UHFFFAOYSA-N 479.627 5.369 0 40 JKAB Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)n2)cc1 71326334 OHWWARLTKFTZSU-UHFFFAOYSA-N 487.991 5.293 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@@H]2CCCN2C(=O)OCc2ccccc2)cn1)C1CCCC1 72215557 PFTJCIHHZQJTCH-QHCPKHFHSA-N 465.594 6.239 0 40 JKAB Cc1cccc(C2=NN(C(=S)NCCc3ccccc3)[C@H](c3ccc4nccnc4c3)C2)c1 79060653 MAGCYQCTIFMMJV-SANMLTNESA-N 451.599 5.207 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102085461 GEGJQTMGEAKWLA-PXCGUVFGSA-N 476.532 5.289 0 40 JKAB CC1=C(C)[C@]2(C)[C@H]3[C@@H]4[C@@H](C=C[C@@H]3[C@]1(C)C21OCCO1)[C@@H]1[C@@H]4[C@]2(C)C(C)=C(C)[C@]1(C)C21OCCO1 104129590 BATGPNRYMPOQHG-XWLFHWFXSA-N 464.646 5.506 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4nn(-c5ccc(C)c(Cl)c5)nc4c3)o2)cc1C 108194632 PQQJEPCFCSHSOL-UHFFFAOYSA-N 456.933 6.511 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccc(C)cc1 113394879 OWPMIVUHAJGYGI-UHFFFAOYSA-N 455.352 5.396 0 40 JKAB CCCCOc1ccc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1 113627234 OAYRMOFGPRLKEY-GOTSBHOMSA-N 464.587 5.052 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H]5OC(C)(C)S[C@@H]5C[C@]4(C)[C@H]3CC[C@@]21C 118936301 OBBJOVIIFLSSJL-VCSPBNHCSA-N 460.812 8.954 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 222550384 QCMAXTZEOSUUJL-JOCHJYFZSA-N 481.489 6.198 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222585339 LODRSKBJYULEPC-NDEPHWFRSA-N 486.656 5.403 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4ccccc4c3)ccc2Cl)c1 222771415 VLCRKPPJEZXFFL-UHFFFAOYSA-N 464.974 5.532 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 222983687 QPNTYCTULXLDAA-ZDUSSCGKSA-N 490.258 6.175 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2Cl)cc1C 222989496 DBQHFOJYXWVBJB-UHFFFAOYSA-N 496.938 5.706 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 223338309 BPRLYKIYQHNVDG-QFIPXVFZSA-N 492.019 5.176 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 223360265 GKTAQYFYRRIBKN-HVNZXBJASA-N 498.711 6.606 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 223417113 QMUILUXSQKHMLM-INIZCTEOSA-N 469.840 5.913 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1C 223424293 NYSZRAVCEUFFEG-NAKRPHOHSA-N 486.656 5.545 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 223463346 LWWDQFMQYZHARV-VAVYLYDRSA-N 470.657 5.709 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 223540443 OWNYEFGFOMNJKC-JOCHJYFZSA-N 463.449 5.875 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1 223596678 BDAYLTIXLMPNGD-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCC1 223757090 QPBUVAKFQGPGOS-QGZVFWFLSA-N 463.405 5.157 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 223766907 SEBDAZKWACOZBQ-MHZLTWQESA-N 490.669 5.095 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 223925647 PFQGQQLWFOXLTH-GOSISDBHSA-N 477.432 5.629 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(C)=O)cc1 223965757 JSTQGGDHKVLVJJ-CLJLJLNGSA-N 483.597 5.016 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccccc3Cl)c2)cc1 224139896 HVTKQGPSIZREOF-UHFFFAOYSA-N 467.949 6.137 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccc(Cl)cc1 224164592 JIEBVOQBBVMXKL-UHFFFAOYSA-N 464.993 5.507 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1 224230299 UWKFUQUNHBBLGZ-AREMUKBSSA-N 450.623 5.363 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 224318329 FGMDDXHJYLHRGD-MUUNZHRXSA-N 498.598 5.524 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Br)cc3)o2)cc1 224411873 UKCAJPDBNRHAIG-DHIUTWEWSA-N 494.389 6.420 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCCC3)c2)N1c1ccc(Br)cc1 224514282 FCKVLJHTKJLCMS-GOTSBHOMSA-N 481.463 6.328 0 40 JKAB CCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC2CCCC2)cc1OCC 224634363 HQLLKBSWNCMUSR-SANMLTNESA-N 494.676 5.325 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)ccc1Br 224666855 JOVMQLNTJCCKJE-IBGZPJMESA-N 487.438 5.003 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224810741 LEDYGUJUPVSODC-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CCCN(c1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O 224872086 ABXHENYFILLOHW-HXUWFJFHSA-N 495.085 6.011 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224903553 LHUXTFLMILJSTJ-OAHLLOKOSA-N 499.841 6.195 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)ccc1F 224912226 QLLIHRDNZWAQJK-JWQCQUIFSA-N 477.992 6.928 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N[C@@H](C)CCc3ccccc3)o2)c(OC)c1 224938273 YEJAUMYYLQFZMW-IBGZPJMESA-N 456.542 5.777 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)s1 224977136 WAVCCJATLRCYKV-BJKOFHAPSA-N 483.106 6.518 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224985649 OTRRNMXDBMOJOV-NDEPHWFRSA-N 488.603 5.212 0 40 JKAB CC(C)c1ccc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224997213 MIELTOITLDFZIJ-QFIPXVFZSA-N 450.623 5.098 0 40 JKAB Cc1cccc(CSc2nnc(NC(=O)c3cc(Br)ccc3Cl)s2)c1 225076382 KQXGALVNZNTXMT-UHFFFAOYSA-N 454.802 5.807 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225299824 TZOIBSKZABEJQO-RBUKOAKNSA-N 491.503 6.556 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 225306787 QHNAVNZSJDHMCY-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)nc1 225337525 SYTSDFJTNZTDPO-CLJLJLNGSA-N 469.614 5.540 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 225340244 OKGSJNGWLXDGLF-MUUNZHRXSA-N 472.629 5.239 0 40 JKAB CCCCCn1c(SCc2nc(-c3ccc(SC)cc3)no2)nc2ccccc2c1=O 225530811 XNWNCRFNLKTQQT-UHFFFAOYSA-N 452.605 5.651 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 225616788 VFSGANFSETVJQY-KRWDZBQOSA-N 491.440 5.629 0 40 JKAB COc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)c1 225664523 MTOBSZBRXGIRNB-SFHVURJKSA-N 463.043 5.163 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 225693953 IHIZXWMZYNSBAF-VGSWGCGISA-N 465.421 5.403 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225745883 INWLZTCUPFGFNY-SANMLTNESA-N 497.466 5.948 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c(C)c1 225796747 YECUUKDNNUDNJU-UHFFFAOYSA-N 458.992 5.182 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](CC)c1ccc(OC)c(C)c1)S(=O)(=O)c1ccccc1 225814372 QGQSVUZMHOAKTR-DEOSSOPVSA-N 480.630 5.029 0 40 JKAB COc1ccccc1CN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)C)cc1)O2 257234710 GUUPCDGASJVWKQ-PMERELPUSA-N 487.596 5.482 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cccc(-c3ccccc3)c2OCC(=O)O)C1 257273501 NGVTXVJGUPEKIA-BXTSTYNKSA-N 493.987 5.958 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)cc2)S(C)(=O)=O)c1 260769877 SFJHBMJCGLKTEG-JOCHJYFZSA-N 492.685 6.058 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)c1 408572915 AMNXJDZBDSNJNK-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1cc(Br)ccc1OCc1ccccc1 408585164 BUSOOKYJRKYNCN-UHFFFAOYSA-N 474.354 7.073 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)c(C)c2)cc(Br)c1OCC 408625974 YWQOYIBLXYLJDN-UHFFFAOYSA-N 457.162 5.570 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(Cl)cc2)c(C)c1 408695307 PTJDOKXGZCNALH-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3cccc(C)c3)n(-c3ccc(Br)cc3)n2)c1 408698636 OYUHKJBYBLVGSG-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 408976065 DXLZMBJJXRYMIQ-UHFFFAOYSA-N 453.505 6.159 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OCC)c2)C1=O 409049949 YXZVYRZAZMWUIH-YBFXNURJSA-N 493.940 5.056 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 409108626 XTTXBXVRSFTLLZ-BEAUZRKQSA-N 466.342 5.170 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OCC 409156907 UDUMQRZWHGHVPP-JCMHNJIXSA-N 468.575 5.248 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O)Nc1ccc(F)cc1 409164118 CPOGRTMOGOQZJM-LPYMAVHISA-N 496.947 5.733 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1c1ccc(Cl)cc1 409174042 QKMAHCHQLQJYKA-PCLIKHOPSA-N 454.913 6.170 0 40 JKAB CCCC1=C(C(=O)OCC)[C@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)N2NC=NC2=N1 409176623 SSOZDLBLYVFCRG-QFIPXVFZSA-N 487.387 5.449 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409181470 BANGDPOPJZIHIG-UHFFFAOYSA-N 497.375 5.365 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O 409242881 WLOKIJGSLYZPDS-YBFXNURJSA-N 462.365 5.483 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(C)c(C)c2)cc1 409267057 RWUCAILEXMSERZ-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2F)c2ccccc2C)cc1 409314644 GNYYRTPPAFWEQJ-UHFFFAOYSA-N 491.382 5.039 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(CSCc2ccc(Cl)cc2Cl)n1C 409358902 HSAMAQQMVBLKMT-UHFFFAOYSA-N 481.474 5.903 0 40 JKAB Cc1cc2nc3s/c(=C\c4ccc(OCc5ccc(Br)cc5)cc4)c(=O)n3c2cc1C 409391142 HPTBSXJYFSUKDB-QRVIBDJDSA-N 491.410 5.415 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2cccc(Cl)c2Cl)cc1 409409029 FWLHEEUYIFQCQL-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB COc1ccccc1N(C)CCC(=O)N1CCCCCCCN(C(=O)CC(C)C)c2ccccc2C1 618017096 FKDBKSUVTBFHGU-UHFFFAOYSA-N 493.692 5.894 0 40 JKAB CCN1CCCCN(C(=O)c2cccc(OC)c2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561180 VWZVVUJOPUNTFZ-RUZDIDTESA-N 486.612 5.084 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3c(F)cccc3Cl)CC2)C1 643570643 MDPRHBHAXARFKN-UHFFFAOYSA-N 473.032 5.368 0 40 JKAB CN1CCCCCCN(C(=O)c2ccccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581851 DKVAYYPEGYSFSQ-NOZRDPDXSA-N 452.570 5.304 0 40 JKAB COc1ccc(C(=O)N2CCCCCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)cc1 643583584 CBOYKAJYHLCJES-VPUSJEBWSA-N 478.633 5.564 0 40 JKAB O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)c1 1772715248 HQCXZZKJWJSRCX-UHFFFAOYSA-N 468.332 5.314 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(F)cc1)N2 673786 LJBLJXHLMIMHFF-DOTOQJQBSA-N 473.257 6.242 0 40 JKAB CN(C(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)C1CCCCC1 674925 BEBLVLNOAXBWHV-ZWKOTPCHSA-N 485.348 5.711 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1Cl 861628 AUEJARVRQNAVLP-UHFFFAOYSA-N 463.324 6.548 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3Cl)cc12 914670 JSYIBJBXPRIHLO-UHFFFAOYSA-N 466.990 5.189 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccccc3Cl)cc2c1 918573 KTXSDUUCUBLCAY-UHFFFAOYSA-N 489.018 5.033 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 922086 URSCGWOSKHSJEI-HHHXNRCGSA-N 494.632 5.657 0 40 JKAB Fc1ccc([C@H](c2nnnn2C2CCCC2)N(Cc2ccco2)Cc2ccccc2Cl)cc1 1338322 PVFORYJQTHHQPM-XMMPIXPASA-N 465.960 5.966 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccncc2)N(C(=O)Cc2cccs2)c2cccc(C)c2C)cc1 1354160 YJDPMYQDPRWJSJ-NDEPHWFRSA-N 499.636 5.402 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)c3ccc(C(C)(C)C)cc3)cc2c1 1359339 HHPIPEFCSITAOX-UHFFFAOYSA-N 453.586 5.626 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)c2ccc(OC)c(OC)c2)cc1 1366495 WPLKXORPZVTBLS-UHFFFAOYSA-N 486.568 5.013 0 40 JKAB COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(F)cc3Cl)cc12 1811944 BLDDZBZAIVESRB-UHFFFAOYSA-N 471.706 5.678 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)sc2c1CC[C@H](C(C)(C)C)C2 1918721 ZDSGIGSJAYILHN-VEMDQMBVSA-N 471.619 5.745 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2083671 BKRAENCGDYRIII-QGZVFWFLSA-N 470.594 6.435 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OCc1cccc(Cl)c1 2084038 XODWIFCXAVFALK-MTJSOVHGSA-N 468.336 6.316 0 40 JKAB CC(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 2145281 CBCGKHDDEOAQGB-UHFFFAOYSA-N 461.612 5.979 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 2228609 ZOSQWOKWEYHIDH-UHFFFAOYSA-N 488.613 5.593 0 40 JKAB Cc1cccc(NC(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)c1 2230613 RWFPJYXEHSOXDM-UHFFFAOYSA-N 480.011 7.625 0 40 JKAB CSc1nc(SCC(=O)Nc2cccc3ccccc23)c2c3c(sc2n1)COC(C)(C)C3 2239524 SVYJTAXUQYLJGW-UHFFFAOYSA-N 481.668 6.149 0 40 JKAB CCc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)c(Cl)cc12 2381610 ZMDBXTKRCQSZQV-NRFANRHFSA-N 457.910 5.180 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(N)n([C@@H](C)c3ccccc3)c3nc4ccccc4nc23)cc1C 2403281 AKAWEQHGESISKR-SFHVURJKSA-N 456.571 5.226 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2Cc2ccccc2)cc1 2625209 GRWBFEIDUVJSDL-RBUKOAKNSA-N 451.640 5.193 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cccs1 2637526 OBMHFPVUYBGVMP-HNNXBMFYSA-N 493.614 5.082 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 2721167 RSXNJYJBSWMPOA-UHFFFAOYSA-N 492.597 5.391 0 40 JKAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccc(Cl)cc3)C2=S)cc1 2730056 BYYKRPKLZJFBJY-QFIPXVFZSA-N 497.979 5.019 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4)c3N2)cc1OC 3012532 GHWHZIZCZBYJRH-VQIMIIECSA-N 480.874 5.466 0 40 JKAB CC(C)NC(=O)CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F 3296318 MCMASXMTPSVBQB-LICLKQGHSA-N 466.365 5.134 0 40 JKAB O=C(Cc1sc(-c2ccccc2)nc1-c1cccs1)Nc1ccc(OCc2ccccc2)cc1 3458573 VCXWIWGKRFPCMO-UHFFFAOYSA-N 482.630 7.299 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 4421619 QWQBEBCCUOKRTK-UHFFFAOYSA-N 474.748 5.933 0 40 JKAB CCCCC[C@H]1S[C@@H]1C[C@H]1S[C@H]1CCCCCCCC(=O)N(CCCC)CCCC 4984481 AXEFJBDKCMKRTK-ZFFYZDHPSA-N 455.818 8.084 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6135492 RFAMNONYSQLZDK-UHFFFAOYSA-N 473.617 6.246 0 40 JKAB COc1cc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)ccc1OCc1ccc(Cl)cc1Cl 8443060 HLXGOORINVXXTE-LJJCOUNUSA-N 480.347 6.591 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)[C@@H](Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 8615756 FBNPCQXAZFRQOI-BXGWUYTNSA-N 477.821 9.013 0 40 JKAB COc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2SCC(=O)Nc2nccs2)cc1 8683348 XGZYNMMTQFMVKI-UHFFFAOYSA-N 456.980 5.593 0 40 JKAB aggregator CCCCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)cc1 8717806 YURCYNKCBASMSC-QFIPXVFZSA-N 486.568 5.356 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 8835336 CTEJXLSULGXQBP-UHFFFAOYSA-N 494.016 6.336 0 40 JKAB C[C@H](Sc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)C(=O)NCc1ccco1 8936482 OILCNQWFTVCDAD-HNNXBMFYSA-N 477.567 5.097 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(F)cc4)c3c2N)cc1 8965433 PDZZGQWKSSGMAY-UHFFFAOYSA-N 469.541 6.613 0 40 JKAB CCn1c(S[C@H](C)C(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)nnc1-c1ccco1 9056522 ZLPRZRGSKAYUOW-DNVCBOLYSA-N 495.992 5.663 0 40 JKAB COc1ccc(-c2nc3c(c(S[C@H](C)C(=O)Nc4ccccc4OC)n2)COC(C)(C)C3)cc1 9167335 SPHLDVJBMTUOPD-MRXNPFEDSA-N 479.602 5.131 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N4CCC(O)(c5ccc(Cl)cc5)CC4)c(C)c3cc12 9183876 HIFKOJHFRGXBMD-UHFFFAOYSA-N 479.960 5.171 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccn5)nc4c32)cc1 9185247 YFLZVFHFXCVSIQ-QHCPKHFHSA-N 457.493 5.634 0 40 JKAB O=C1c2ccccc2N[C@@H](c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)N1c1ccccc1 9232219 FJLLIOPPTFRUQG-AREMUKBSSA-N 475.375 7.344 0 40 JKAB Clc1ccc2c(c1)C1=C([C@@H](c3ccc(Br)cc3)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 9291276 TXBAADZXSFIHQJ-FGZHOGPDSA-N 492.764 5.302 0 40 JKAB COc1ccc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(OC)c(OC)c2)cc1 9327701 DPLYDWLQJONIAC-UHFFFAOYSA-N 465.889 5.392 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1 9366597 BYGRRXVZTOLRGJ-UHFFFAOYSA-N 494.347 6.174 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(SC)cc2)cc1 9487433 BXZVKVIABSWGMI-LOSJGSFVSA-N 489.000 5.875 0 40 JKAB CC[C@H](C(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12)c1ccccc1 9518536 HRQZEIZDJDXNDW-IBGZPJMESA-N 456.498 5.589 0 40 JKAB C[C@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)c1nnc(-c2ccccc2)o1 9780019 HKNTXSRSLWATFN-HNNXBMFYSA-N 452.971 5.424 0 40 JKAB CCc1ccc([C@@H](NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)c2cccc(F)c2)cc1 9883387 QSJWQJHGZBECEN-LOSJGSFVSA-N 499.051 5.799 0 40 JKAB O=C(COc1ccccc1Cl)Nc1cccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c1 10060538 JDWUKTDXYIGREQ-UHFFFAOYSA-N 481.939 6.132 0 40 JKAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1 10119945 QBQMGRNHAVVFKW-UHFFFAOYSA-N 451.895 5.027 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c3ncsc23)cc1 10337216 QVLTYJRSVZIIDL-UHFFFAOYSA-N 471.991 5.023 0 40 JKAB Cc1cccc(CNC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)c1 10448272 HVBFBCDYTWJMPU-UHFFFAOYSA-N 477.413 5.198 0 40 JKAB CC[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccc(C)cc1 11014474 ZXOHDKRMZDDINB-YTTGMZPUSA-N 471.962 5.364 0 40 JKAB CC(C)Cn1c(SCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)nnc1-c1ccccc1F 11019571 IRPPLYQLAWCMDF-DEOSSOPVSA-N 498.624 5.117 0 40 JKAB O=C(Nc1cccc(NC(=O)c2ccccc2-c2ccccc2)c1)c1cc(F)c(F)cc1Cl 12376987 UUPLQKMJPDRCPY-UHFFFAOYSA-N 462.883 6.790 0 40 JKAB Cc1ccc(-c2cnnn2-c2ccc(/C=C/c3ccc(/C=C/c4ccc5ccccc5n4)cc3)cc2)cc1 12524077 HJJQKOSSDKCOBC-IKVNRTJKSA-N 490.610 8.132 0 40 JKAB CCn1c(Cc2ccccc2)nnc1S[C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 12569400 KMEVTSARHAYOEQ-RUZDIDTESA-N 456.615 5.978 0 40 JKAB COc1ccc2cc([C@]3(C)NC(=O)N(Cc4ccc(C(=O)Nc5ccccc5)cc4)C3=O)ccc2c1 12593557 ZKLWLXZOKXUOTQ-LJAQVGFWSA-N 479.536 5.068 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)Oc4ccc(OCc5ccccc5)cc4)CC3)c2c1C 12645253 WVORDHOXORXNJT-UHFFFAOYSA-N 473.598 5.709 0 40 JKAB CC(=O)N[C@@H](CC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCCCC1)c1ccccc1 12676954 SJCVRCSPHXTJSF-QHCPKHFHSA-N 489.641 5.556 0 40 JKAB O=C(CSc1nnc(-c2cccc(Br)c2)o1)N(c1ccccc1)C1CCCCC1 12798102 IDOPKJNYTIAJJR-UHFFFAOYSA-N 472.408 5.957 0 40 JKAB CS(=O)(=O)NCCc1ccc(C(=O)Nc2nc(-c3cccs3)c(-c3cccs3)s2)s1 12975432 ABZZZUYFHBVNEK-UHFFFAOYSA-N 495.698 5.006 0 40 JKAB Cc1ccc(S(=O)(=O)NC[C@H](OC(=O)c2ccccc2Nc2ccccc2)c2ccccc2)cc1 13150225 HDVRRWVEJLDXOW-MHZLTWQESA-N 486.593 5.615 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccccc1F 13498104 OXIVLANTKJPNSB-DEOSSOPVSA-N 454.542 5.402 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1 13498293 KLEBPQVKQWCDJR-HHHXNRCGSA-N 476.642 5.437 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C)c3)ccc21 13679757 VXJUEPAATNLBGU-UHFFFAOYSA-N 497.620 6.484 0 40 JKAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13708529 SSFUTKRKXXJPMZ-HSZRJFAPSA-N 450.582 5.541 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccccc2Cl)CCCC3)cc1 13811227 PWTSJVRJUWLOCQ-UHFFFAOYSA-N 496.010 7.325 0 40 JKAB CC(=O)Nc1ccc(CC(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 14084844 RYBLNUJGVRJLNW-UHFFFAOYSA-N 472.976 5.352 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)N1CC=C(c2ccccc2)CC1 14141212 GJSVQHQNMGZWLT-QHCPKHFHSA-N 495.048 5.186 0 40 JKAB CCc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 14269772 GRCSRCYZJACFEI-UXBLZVDNSA-N 461.370 6.048 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)ccc3o2)c1 14275701 YJVYMZNRWILMHG-UHFFFAOYSA-N 491.616 6.757 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)CN3CCCCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)c(C)c1 15946070 IDTBLFRXYSGLMZ-OAQYLSRUSA-N 495.733 6.583 0 40 JKAB CC(C)c1ccc(Nc2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)s2)cc1 16035366 BNVPFNWBEKGQSB-UHFFFAOYSA-N 454.665 6.325 0 40 JKAB Clc1ccc(N2C(c3ccccc3)=NN(c3ccccc3)[C@@H]2c2cccs2)cc1Cl 16478036 UUMUFQXJHFRNRC-XMMPIXPASA-N 450.394 7.442 0 40 JKAB O=C(Nc1ccccc1)c1nnc2c(Br)c(-c3ccccc3)nn2c1-c1ccccc1 16491836 XEDRLODHHQMBQZ-UHFFFAOYSA-N 470.330 5.473 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)Nc1cccc(F)c1 17200841 HOWBHVUBWPQLJL-UHFFFAOYSA-N 461.497 5.425 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)OCC(=O)NC(c5ccccc5)c5ccccc5)(C4)C2)C3)cc1 18044758 NWWLIXWEERKKSV-SOXPLYBOSA-N 493.647 6.282 0 40 JKAB Cc1cccc(-c2nnc(S)n2CCC(=O)NCCc2c(C)cc(C(C)(C)C)cc2C)c1 18124447 HIUHYMGEVLBAIC-UHFFFAOYSA-N 450.652 5.206 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Cc2cc(Cl)cc(Cl)c2O)c(Cc2cccc(C(C)C)c2)c1 18194780 SBYJQFRSJSOVJH-UHFFFAOYSA-N 477.453 7.004 0 40 JKAB CN1CCN(C[C@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)CC1 20037059 NBKRBUWBGYONDF-MHZLTWQESA-N 475.636 5.737 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448553 XBDFIMOPMJKHBG-HNNXBMFYSA-N 475.397 5.694 0 40 JKAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 20453485 UFCGHYXIMOSLOB-UHFFFAOYSA-N 477.007 5.189 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 20456164 MMYUQAXPDCMRKO-NDEPHWFRSA-N 488.584 5.235 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 20491358 RFKWSGVFUOSRTI-CLJLJLNGSA-N 496.636 5.790 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1 21577654 GTXMOTAOAANINN-NRFANRHFSA-N 497.595 5.825 0 40 JKAB CC(C)Cn1cnc2nc(CSc3ccccc3NC(=O)Nc3ccccc3Cl)cc(=O)n21 21800986 CHTUKRYNXFYTMB-UHFFFAOYSA-N 482.997 5.137 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)ccc1OCc1ccc(F)cc1Cl 22110305 CGQVYEZXFVNOAL-UHFFFAOYSA-N 470.957 5.731 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2Cl)cc1 22275866 AJZPOOMLPNNMSR-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(N4CCCCC4)cc3)o2)cc1Cl 22716744 SGCKOVQOROOLTC-WYMLVPIESA-N 480.033 6.425 0 40 JKAB CCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2S[C@@H]2CCCC2=O)cc1 25053805 OBNJZGDMURBTFF-HXUWFJFHSA-N 488.407 5.221 0 40 JKAB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 25397367 IIKIMRMHGPLHMG-LNTHZEORSA-N 483.568 5.537 0 40 JKAB Cc1sc2ncnc(SCC(=O)N3CCc4sccc4[C@@H]3c3ccccc3)c2c1C 25896999 ZUDDULKPWUTJQW-NRFANRHFSA-N 451.642 5.636 0 40 JKAB O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 26124139 AJWBCHUKBCLALK-UHFFFAOYSA-N 467.287 6.379 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc3n2N=C(c2ccc(Oc4ccccc4)cc2)CS3)c1 27299003 GAYFDELICLPKSM-UHFFFAOYSA-N 470.598 6.439 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccc(Cl)cc1Cl 27525778 BKDDEDXSNHYEDP-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB Cc1c(C(=O)NC[C@H](c2ccc(C(C)(C)C)cc2)N2CCOCC2)oc2ccc(Cl)cc12 28291616 KYONOOVIMYQEFW-JOCHJYFZSA-N 454.998 5.495 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1 30871907 JMPBYHQXLPVETE-RUZDIDTESA-N 466.603 5.322 0 40 JKAB COc1cc2sc(NC(=S)NC(=O)c3cc(Cl)c(OC)c(Cl)c3)nc2cc1Cl 32126830 AEVGYPMIZVLEQS-UHFFFAOYSA-N 476.794 5.401 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 32127190 IKPWMOUXLDPXRI-UHFFFAOYSA-N 463.320 6.972 0 40 JKAB C[C@H](SCCCc1nc(-c2cccs2)no1)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 32778801 IGEWXPMFBPTXCW-LBPRGKRZSA-N 470.601 5.783 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 33678015 ULFVGKBHARROBD-HCLVMJGWSA-N 491.600 6.906 0 40 JKAB Cc1cc(NC(=S)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)ccc1C(C)C 34857508 AIXPCQWHTLVSKR-UHFFFAOYSA-N 470.992 6.095 0 40 JKAB CCC(CC)[C@@H](NC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1)c1cccs1 40157011 NUHHKPIRYWFEFX-AREMUKBSSA-N 496.629 5.690 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3c(Cl)ccc4nsnc34)o2)cc1Cl 57312985 UTYPAZQNKDNBOS-UHFFFAOYSA-N 463.371 5.693 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 57335583 MANHCRFQNDJZDK-UHFFFAOYSA-N 452.308 5.448 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 59433387 UWPLAYRXNGLOPT-FGEXJBCWSA-N 481.901 6.320 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 59433415 FPXNLDSZEASPEI-QQNJPBSNSA-N 458.355 5.410 0 40 JKAB CCc1ccc(N(CC)C(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2C)cc1 67217264 CJRFORWAISECTM-UHFFFAOYSA-N 477.655 5.772 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1cc(Cl)cc(Cl)c1 67689551 ILBNAEANXCIBGW-UHFFFAOYSA-N 490.437 5.738 0 40 JKAB COc1cccc2c1O[C@@]1(CCOC(C)(C)C1)N1N=C(c3ccc(Br)cc3)C[C@H]21 100748096 ADZFJINDIQVETQ-AUSIDOKSSA-N 457.368 5.287 0 40 JKAB biogenic CCCCOc1ccc(C(=O)/N=c2\sc3cc(Br)ccc3n2CCOC)cc1 100872520 KAWYNCDYPRZVNM-LNVKXUELSA-N 463.397 5.032 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)C1C[C@@H]2CCC[C@@H](C1)C2=O 102403207 ZSQQYINOECECDF-PONJGIIJSA-N 493.909 5.977 0 40 JKAB COC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2=C(C)C)[C@H]1C(=O)O 102650164 PWOUHRSFYLGPIH-ABFCMXLGSA-N 467.587 5.318 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@@H]1c1ccco1 102881183 FMZQDICXRWIODI-MMTVBGGISA-N 454.570 7.147 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2 104601223 DNDPVSIGZIUVKN-FWILBYITSA-N 486.587 6.197 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)o1 106724855 XXJCGMMAZMAULU-JAIQZWGSSA-N 498.354 5.952 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2ccc(Cl)cc2)c(C)c1 108759028 CPQVASMIEVFUDA-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB CCCC[C@H](CC)COC(=O)c1cc2c(Br)sc(Br)c2s1 113564519 MNCFWGMXRWYWMN-VIFPVBQESA-N 454.249 6.861 0 40 JKAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118922788 DFOFHELKYLKULT-MTFFYUJESA-N 476.654 5.923 0 40 JKAB COc1ccc(Br)cc1[C@@H]1SCCN1S(=O)(=O)c1ccc(C(C)C)cc1 206872367 XZXRBSOZZWOINR-IBGZPJMESA-N 456.427 5.017 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(Br)c3)o2)C(=O)N1Cc1ccc(Cl)cc1 214161864 XQPFKAZRYZTKLA-YBFXNURJSA-N 474.763 6.599 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1Cc1ccccc1F 214349774 YKOFJGRBTKUAMJ-LPYMAVHISA-N 498.373 6.404 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1cc(C)cc(C)c1 222494456 NQMHZSKJBZUWGD-SANMLTNESA-N 478.633 5.062 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222756113 FXFOTFPYTYTBCA-MHZLTWQESA-N 460.593 5.171 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)NCc3ccc4ccccc4c3)cc2)S(C)(=O)=O)cc1C 222765646 GDBSCLBHSYPEDD-UHFFFAOYSA-N 472.610 5.353 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 223088070 QTSLWBBRQNKIIB-IAGOWNOFSA-N 451.007 5.044 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc2ccccc12 223239529 OPLDQCKIBXJWBB-OALUTQOASA-N 497.433 5.313 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223302328 KBGSODDWXNRVET-XMMPIXPASA-N 452.639 5.393 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 223328926 SORDYVHVINWJSR-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 223405866 PCXPDICSKAGXGX-HXUWFJFHSA-N 451.007 5.293 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccc(C)cc1 223410332 CTDPLTKKDVTHGC-QHCPKHFHSA-N 494.657 5.392 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223410685 MTZQPNDAMPGVTN-PWUYWRBVSA-N 486.656 5.491 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 223422074 NASAWVJKMRPCQV-YWEHKCAJSA-N 472.629 5.237 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(C)c1 223545940 AXRMKINETJGRIB-VWLOTQADSA-N 493.445 5.076 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 223668079 AGHFBUTVWSYWJO-SANMLTNESA-N 497.466 6.011 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223772336 QITIZXUROMQPGN-QFIPXVFZSA-N 464.631 5.247 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223832620 ROLPBXKTWFGGGE-IBGZPJMESA-N 459.055 5.607 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(Cl)cc1 223917734 IDJGSCQGAYCLOP-QGZVFWFLSA-N 495.845 5.205 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3cccc(Cl)c3)c2C)c1 224225678 DGFZIIBQSHIJGT-SVBPBHIXSA-N 487.072 6.936 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224251700 UHWHZUIWWZOSGK-GDLZYMKVSA-N 484.684 6.045 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(Cc3ccncc3)cc2)c(Br)c1 224253326 FKBHIAMYUMHLOI-UHFFFAOYSA-N 453.380 5.750 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 224290414 NEQSGQMOWOYKJW-VWLOTQADSA-N 495.088 5.987 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 224345587 LEFTWBCPANNYRT-JWQCQUIFSA-N 468.582 5.310 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 224354518 IETRNCOSTLZPOB-RUZDIDTESA-N 466.984 5.188 0 40 JKAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 224391918 ALUYFGJZQLDSLF-NDEPHWFRSA-N 469.625 6.890 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1Cl 224425804 AAHRRJXFJSQSLZ-PKTZIBPZSA-N 466.944 5.981 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1cccc(C)c1 224462582 ZWUXRCVBOGNLHC-UHFFFAOYSA-N 458.602 5.552 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 224663178 AFTVGUIHPMAGFZ-IBGZPJMESA-N 464.993 5.348 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 224667848 TXZMLYHBMHKMIJ-XMMPIXPASA-N 475.098 5.770 0 40 JKAB CCc1ccc(N(Cc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)S(C)(=O)=O)cc1 224750133 JVQHYICRGBVBSS-UHFFFAOYSA-N 484.621 5.719 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224771952 NJOCLTNFDMIKLV-QFIPXVFZSA-N 499.479 5.945 0 40 JKAB CC[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(C)cc2)c1)c1ccc(OC)c(C)c1 224789652 YTJBLBRDHBUTCV-DEOSSOPVSA-N 466.603 5.018 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)c1 224832628 SZQCQEDGWGZNRK-UIOOFZCWSA-N 486.597 5.075 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224857889 HBHKBAGPOPHAFN-SSEXGKCCSA-N 482.668 5.935 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 224915786 QJAHIZMAXOKSGZ-MHZLTWQESA-N 493.022 5.721 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224956022 FJKKFIVLKPSBDJ-NRFANRHFSA-N 468.663 5.103 0 40 JKAB CCCC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 225009570 VGKHTEQXYUKQTN-QHCPKHFHSA-N 471.439 5.248 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)s2)ccc1NC(=O)C(C)(C)C 225091755 WVOPXRJXTLFNDQ-FCHUYYIVSA-N 480.659 5.622 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 225195118 UFPOXASDOCRYCP-IRXDYDNUSA-N 495.845 5.122 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 225263630 IXYSRQRAJPCJDK-MUUNZHRXSA-N 488.697 6.034 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 225285758 MUYFUGKOFFYPCV-ZWKOTPCHSA-N 481.489 6.116 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 225287530 OBLKXCZUYGOXKC-AREMUKBSSA-N 479.020 5.275 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)cc1 225296559 OLNXEXMRKGYHAP-XMMPIXPASA-N 475.460 6.101 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C)cc1 225421249 QZKSMVUGRKLNGR-MUUNZHRXSA-N 491.075 6.137 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 225494704 FREOPABUPUHGKE-CVDCTZTESA-N 461.071 5.604 0 40 JKAB Cc1cc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)ccc1Br 225533946 XBJIZQGQAYXNDE-UHFFFAOYSA-N 459.384 5.962 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 225544092 DZKAFIRYPRCLCW-GBXCKJPGSA-N 459.030 5.530 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)N[C@H](C)CC)cc1OCC 225549559 IJSHVVMKWSOBKO-RCZVLFRGSA-N 482.665 5.447 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 225614168 JJJGFWDNIZUXDX-MRXNPFEDSA-N 453.435 5.336 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225628676 YEDFHEFKJZLFPB-NBGIEHNGSA-N 471.085 6.292 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 225668214 FICXRRCKPUXGAJ-BTYIYWSLSA-N 485.839 5.748 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225680328 SOOUANZPWNJILD-MRXNPFEDSA-N 483.461 5.177 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 225694191 RKBIIHWMFQQRQF-INIZCTEOSA-N 497.886 5.384 0 40 JKAB CS(=O)(=O)N[C@H](CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(Cl)cc1 225952614 HQBCRLZJBZGTMM-HXUWFJFHSA-N 461.008 5.110 0 40 JKAB Cc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991170 FDNZEUWTZKBCAK-GOSISDBHSA-N 455.647 5.349 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@@H]3[C@H]4CC[C@H](OC(=O)c5ccccc5)[C@@]4(C)CC[C@H]32)C1 253612200 BRNCZORGZCWDRZ-DFLSBTCFSA-N 452.591 5.365 0 40 JKAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2Cl)C1)N1CCCCC1 257285508 PHMKAOWRPMRKEH-SANMLTNESA-N 454.998 5.044 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 260710184 DLZQBADDBBMNJW-HDICACEKSA-N 473.090 5.089 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)c1 260922536 HHFMWFZHRWUCMG-HSZRJFAPSA-N 478.658 5.686 0 40 JKAB CC[C@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 260939203 QTKBKQUSZMQISJ-HYBUGGRVSA-N 474.667 5.166 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(CC)cccc2CC)cc1NC(=O)c1ccccc1F 408556305 HNVDFXJWHUSJDM-UHFFFAOYSA-N 470.566 5.402 0 40 JKAB O=C(CNC(=O)c1ccc(COc2ccc(Cl)cc2)o1)Nc1cccc(Cl)c1Cl 408560419 CPMZZECWQMUQBG-UHFFFAOYSA-N 453.709 5.187 0 40 JKAB CS(=O)(=O)N(CC(=O)NC(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)ccc1Cl 408610433 QTPICRNKVTZOLJ-UHFFFAOYSA-N 496.938 5.031 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)cc2)c1 408650242 ZYQKPUDOYFVPTG-HXUWFJFHSA-N 477.004 6.864 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408695989 YCTLHYALICLLTM-VWLOTQADSA-N 495.000 6.090 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1 408912894 RVIJQKPCBPCABL-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB COc1ccc(C)cc1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409056860 ORJSZXACDRXGPM-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)Cc2ccc(Cl)cc2Cl)cc1 409059225 VNZBCFOCUBUVFB-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)cc2Br)c1 409095769 IZVZQNYHNLLAQC-CIAFOILYSA-N 497.776 6.087 0 40 JKAB CCc1ccc(NCc2cc(Br)ccc2OS(=O)(=O)c2ccc(C)cc2)cc1 409113368 HOIAGQZXFQWNFN-UHFFFAOYSA-N 460.393 5.700 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)o1 409154453 ONLACUHYHWVDDQ-UHFFFAOYSA-N 476.396 5.574 0 40 JKAB COc1ccc(-c2s/c(=N\C(=O)c3cccc(Cl)c3)n(C)c2-c2ccc(OC)cc2)cc1 409197772 OQOAVLOGOGVMMA-RFBIWTDZSA-N 464.974 5.832 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2cccc3ccccc23)C1=O 409214013 WQTDAYNBHGZCJG-JLPGSUDCSA-N 475.566 5.798 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O 409240691 HNJVWBMMWZIJEC-XDHOZWIPSA-N 452.359 5.645 0 40 JKAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409342980 CLCZSBCCMPMWEI-UHFFFAOYSA-N 481.405 5.232 0 40 JKAB O=C(O)c1sc2ccc(Cl)cc2c1C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1 585283926 FREGCGOPGFKGOA-UHFFFAOYSA-N 478.013 7.425 0 40 JKAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1ccc(-c2ccccc2F)o1 643567183 VMEAQNPGDJBGGE-HSZRJFAPSA-N 478.564 5.497 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)N[C@@H](C)c4ccccc4)sc3n2)cc1 663412 ABGDZTGIJDTUMB-ZDUSSCGKSA-N 471.504 6.064 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3nc(-c4ccccc4)c4cc(Br)ccc4n3)CC2)cc1 848178 WMGCBJPMDHIFPB-UHFFFAOYSA-N 487.401 5.330 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2cccc(C)c2)cc1 921377 MTAFXIPGZMOXNF-AREMUKBSSA-N 472.589 5.021 0 40 JKAB Cc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1cnccn1 1332112 KNKKPRIZIYHANY-RUZDIDTESA-N 472.495 5.086 0 40 JKAB CCc1ccccc1NC(=S)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)CC1 1357307 VAOXDVJNXXMCGB-KRWDZBQOSA-N 491.730 5.775 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(C)cc3)cc2c1 1360968 AFQSESSSLKVHGG-UHFFFAOYSA-N 485.540 5.198 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)c3cccc(F)c3)cc2c1 1367002 CZIIKJMTLPFVAY-UHFFFAOYSA-N 458.533 5.259 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3F)c(=O)[nH]c2c1C 1371084 BUHUKPWJKCAAGF-UHFFFAOYSA-N 473.504 5.247 0 40 JKAB CCOc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@H]2c2cccc(F)c2)cc1 1404945 GODYSTRULYQSIG-AREMUKBSSA-N 475.951 5.312 0 40 JKAB O=C(Nc1nc([C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cs1)c1ccc(Cl)cc1 1467801 YAYUSBVRKMSSOO-SFHVURJKSA-N 482.414 5.228 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 1954026 PGARZGXLSBFBDB-UHFFFAOYSA-N 472.372 5.465 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)cc1)N(C(C)=O)c1ccccc1-2 2094820 RCDGMPODZHDHFX-QHCPKHFHSA-N 450.564 5.274 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)cc1OC 2097192 ZSAPQPDRXWWFDL-NDEPHWFRSA-N 497.591 6.030 0 40 JKAB biogenic O=C(Nc1ncc2c(n1)C[C@H](c1cccc(Cl)c1)CC2=O)c1ccc(-c2ccccc2)cc1 2236997 WQZDFTWYWPYDDA-NRFANRHFSA-N 453.929 5.962 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)no1 2365360 DIVSZWDOBNPRHY-SFHVURJKSA-N 471.694 5.255 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1NCCc1ccccc1)c1cc(Cl)ccc1Cl 2440670 QCJYVOQHFQWXMC-UHFFFAOYSA-N 473.385 5.392 0 40 JKAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(-n2cnc(Cl)c2Cl)cc1 2549722 GWKHNHAWYJDKRU-UHFFFAOYSA-N 482.154 6.702 0 40 JKAB O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)Nc1ncc(C(F)(F)F)cc1Cl 2640019 NMPUVHYRBWEKBZ-UHFFFAOYSA-N 462.038 5.510 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@H](C(C)(C)C)C2 2741568 IPEJASBGGPFXIO-KBPBESRZSA-N 498.472 6.789 0 40 JKAB CN(Cc1cc(Br)cc(Br)c1NC(=O)c1ccc(F)cc1)C1CCCCC1 2742486 YINHPJDKZGGXLX-UHFFFAOYSA-N 498.234 6.368 0 40 JKAB Cc1ccc(S(=O)(=O)N2CN(c3ccc(Br)cc3)c3nc4ccccc4nc32)cc1 3169539 OELCTFOEOIQRAK-UHFFFAOYSA-N 481.375 5.005 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)c4ccc(C)cc4C)c(N)c23)cc1 3176714 ZSQVRANFJVJIQA-UHFFFAOYSA-N 464.590 7.069 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)Cc2ccc(Br)cc2)c2ccccc2)c1 3269599 KATPAPUNZADBSE-HSZRJFAPSA-N 452.348 5.532 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)NC3CCCCCC3)n2-c2ccc(Cl)cc2)c1 3288899 SKJOOUGMIUIGRL-UHFFFAOYSA-N 455.027 5.827 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2cccc(I)c2)c2ccc(C)cc2)cc1 3294078 RXKWJUVBPKHICO-JOCHJYFZSA-N 470.306 5.689 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)c2ccc(-c3ccccc3)cc2)cc1 3364741 KWDXGCZGGGJCTE-UHFFFAOYSA-N 481.646 6.870 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OCc4ccccc4)c(C)oc3c3ccccc23)c(C)c1 3368323 KEAYNOGECXOTCR-UHFFFAOYSA-N 499.588 6.669 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)c1 3421398 CURJXGYUVMWDDX-UHFFFAOYSA-N 499.976 5.144 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 3421527 VXLASUUINCOTGO-XMSQKQJNSA-N 458.587 5.261 0 40 JKAB CCc1cc2c(=O)n(CCc3ccccc3)c(SCC(=O)N3c4ccccc4C[C@@H]3C)nc2s1 3446635 GJFFGNBRHVDPDY-SFHVURJKSA-N 489.666 5.333 0 40 JKAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 3450225 DYSROEHZYKIORS-UHFFFAOYSA-N 499.013 5.796 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c(C)n1CC(F)(F)F 3450599 AUXUCBGXBZITLT-UHFFFAOYSA-N 499.411 5.864 0 40 JKAB CCC(C)(C)[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4c(C)cc(C)cc4C)c4ccccc43)c2C1 4635088 NKNJXEZZHJLREC-OAQYLSRUSA-N 489.681 7.853 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4Cc5c(c6ccccc6n5C)C[C@]4(C)[C@@H]3CC[C@@]21C 4707455 SFOFIYGIGSPKJY-SDJMHKHRSA-N 473.789 9.214 0 40 JKAB CC(=O)O[C@@H]1C[C@@H]2C(C)(C)O[C@H]3CC(=O)OC[C@@]32[C@H]2CC[C@]3(C)C(=CC[C@@H]3c3ccoc3)[C@@]21C 5463719 PIMPQSZXVWOOQX-AZWDWFDKSA-N 468.590 5.178 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)c1 5946821 LOJJCAZAGGFWDC-UHFFFAOYSA-N 477.611 5.893 0 40 JKAB COc1ccc(CNc2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)c2c(OC)cccc12 6014880 RWEOWRKZVHZTLL-UHFFFAOYSA-N 479.624 7.165 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4cc(C)cc(C)c4)sc3n2)cc1 6246281 XFNXEOAZXOLWLS-UHFFFAOYSA-N 463.606 7.390 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccccc1Br 6878459 IUUTURZBKCWNSJ-UHFFFAOYSA-N 493.430 6.125 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 8596716 XNBYCDMFXJADCV-LJQANCHMSA-N 484.637 5.572 0 40 JKAB CCOc1ccc2nc(O)c(CN(Cc3ccco3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 8670463 SSOOSECFKIBWPH-SANMLTNESA-N 498.587 5.120 0 40 JKAB CN(C(=O)CSc1nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc2s1)c1ccccc1 8673795 OGTONYDTUKBOJM-UHFFFAOYSA-N 498.029 5.722 0 40 JKAB aggregator COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)nc3ccccc32)cc1 8758466 YYRQQTMQHIUUPE-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB CC(C)(C)c1cc(Br)c(CSC(=S)N[C@@H]2CCS(=O)(=O)C2)c(C(C)(C)C)c1 8767566 OQKDLJSXFXIFIB-CQSZACIVSA-N 492.570 5.339 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1Cl 8894752 GSMDTVPYWDZWBW-UHFFFAOYSA-N 483.956 5.047 0 40 JKAB CCc1ccc(-c2noc(CSc3nnc(-c4ccc(OC)cc4)n3C[C@H]3CCCO3)n2)cc1 8935990 YTXCJFRTBCXQCL-OAQYLSRUSA-N 477.590 5.037 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1nc(-c2ccccc2)cs1 9095728 GRLUJQWCXXJYJG-UHFFFAOYSA-N 476.631 5.700 0 40 JKAB CCCCCCNc1nc(SC)nc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3 9109747 SKPAAUJJUTWZSV-UHFFFAOYSA-N 458.697 6.928 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)n1 9193165 UYRRQWIVGDHKAE-FQEVSTJZSA-N 465.278 5.148 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCCc3ccccc3)cc2)C1=O 9233246 LQYJEWNZZACAJO-JJIBRWJFSA-N 472.566 5.292 0 40 JKAB O=C1Nc2ccccc2/C1=C\c1ccc(OCc2cccc3ccccc23)c(Br)c1 9296351 YHLGBCDINPYIPF-HYARGMPZSA-N 456.339 6.674 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(OC)cc1 9309169 ZNRJFPSIIGXSKY-UHFFFAOYSA-N 474.586 5.381 0 40 JKAB FC(F)(F)c1cccc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1 9309462 CZOFIBHTEIJOLT-UHFFFAOYSA-N 480.342 7.552 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2-c2ccc(C)cc2)cc1 9309546 AKDHRUUTLKHFCH-UHFFFAOYSA-N 457.603 5.348 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 9323297 NEZOFHZVDBCJDU-OEAKJJBVSA-N 481.570 5.589 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3F)n2C(C)C)c1 9329065 KFHRMDBZWWVQGM-UHFFFAOYSA-N 462.978 5.578 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C(=O)N1CCCCCC1 9356166 GZCMALCBRHLRCX-UHFFFAOYSA-N 490.931 5.184 0 40 JKAB CCN(CC)CCNc1nc(SC)nc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3 9425321 HOQFJEDOJPMKDU-UHFFFAOYSA-N 473.712 5.690 0 40 JKAB COc1ccc([C@H]2CCCCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)cc1 9463022 MCNVQPMHUKMYCW-YGMDYZATSA-N 475.614 5.993 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nnc1-c1ccc(C(C)(C)C)cc1 9498874 PQJKPTDMYVSMBO-UHFFFAOYSA-N 450.652 6.291 0 40 JKAB Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)n1 9573352 BYTCTWDAVOTCGN-UHFFFAOYSA-N 466.383 5.534 0 40 JKAB COc1ccc(OC)c(Nc2nc(NCc3ccccc3OC)nc3c2cnn3-c2ccccc2)c1 9573603 VOEQGGGUHACKRI-UHFFFAOYSA-N 482.544 5.197 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c2ccccc2S1 9607721 BUJDVRRKZUGUCY-NSHDSACASA-N 472.945 5.411 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1ccccc1 9633063 FNEGJCBRPRTYJP-INIZCTEOSA-N 450.514 5.182 0 40 JKAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1NC(=O)c1ccco1 9663400 TZXDVFZGIPLOKV-UHFFFAOYSA-N 480.826 5.308 0 40 JKAB Cc1nnc(S[C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)n1C1CC1 9819652 AWGDGLMGAJHLSH-SFHVURJKSA-N 466.916 6.066 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C)c(C)c3)c3ccc(Cl)cc3c2=O)cc1 9856219 JVYQVMQKCWAMRJ-UHFFFAOYSA-N 472.972 5.704 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)Cn3c(-c4cccs4)n[nH]c3=S)cc2)cc1 11507300 OOBFECYVOXDYRS-UHFFFAOYSA-N 452.561 5.499 0 40 JKAB Cc1cc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)no1 11614352 QRDQOYUONCGFQV-FQEVSTJZSA-N 455.297 5.763 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(C)cc3C)c2-c2nc3ccccc3s2)C1 11883069 RJRDWGLBILCPON-UHFFFAOYSA-N 461.612 5.799 0 40 JKAB CC[C@@H](C)c1ccc(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12483500 UOMJCRYYBPFNCO-KPURRNSFSA-N 488.697 7.028 0 40 JKAB Cc1cc(NC(=O)C2(c3ccc(F)cc3)CCCC2)n(-c2nc3ccccc3n2Cc2ccccc2)n1 12529240 RANZRZJWRGIEGY-UHFFFAOYSA-N 493.586 6.168 0 40 JKAB C[C@H](c1nnc(SCC(=O)Nc2cccc3ccccc23)n1-c1ccccc1)N1CCCCC1 12608931 WZMHQRKTUVTLFD-HXUWFJFHSA-N 471.630 5.698 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cccc(Nc2nc(-c3cccs3)nc3ccccc23)c1 12632233 MAEQBRUUYWUKRO-UHFFFAOYSA-N 488.594 5.911 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccccc2s1 12767401 RQMLFEWQDZLDKM-IRXDYDNUSA-N 486.435 5.396 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)N1CCC(Cc2ccccc2)CC1 12802438 IPNVPCWFBOTKCQ-GOSISDBHSA-N 485.053 5.009 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2Cc2ccco2)cc1 12857766 KIOBDJNBVNGZFV-UHFFFAOYSA-N 476.602 5.668 0 40 JKAB CC(=O)N(c1nc(COC(=O)c2cc3c(s2)CCCCC3)cs1)c1c(C)cc(C)cc1Cl 13040204 HXPYINAWHFTZKQ-UHFFFAOYSA-N 489.062 6.785 0 40 JKAB C[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13041186 LHMKVQHZWSTNCE-CYBMUJFWSA-N 479.852 5.527 0 40 JKAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 13102525 WXCHPVJQGSPSCO-UHFFFAOYSA-N 474.561 5.072 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2cc(C)n(CCC(C)C)c2C)cs1 13129759 XCHIAUAJUWYZQI-JOCHJYFZSA-N 498.718 5.765 0 40 JKAB COc1ccc(-c2c/c(=N\c3nc(-c4ccccc4)c(C)s3)c3ccccc3o2)cc1OC 13144789 MJECBOOWPHHFER-SGWCAAJKSA-N 454.551 6.781 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495840 VMGLFOYWWCRGKY-HHHXNRCGSA-N 498.675 5.833 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498157 NZWSEEYAWFMORD-AREMUKBSSA-N 480.605 5.267 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)cc1 13500021 YNLZGMARMAAZGN-UHFFFAOYSA-N 482.635 5.159 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500329 LFRPDIROLQSVGC-HHHXNRCGSA-N 496.615 5.172 0 40 JKAB COc1ccc(CN(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2C)cc1 13502166 HJPKQZCMBBNVHA-MHZLTWQESA-N 471.601 5.231 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(C)c2)c(OC)c1 13502218 GTPJLCKODKBKPZ-MHZLTWQESA-N 487.600 5.244 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccco2)N(CCc2ccccc2)C(=O)Cc2cccs2)cc1 13505922 VPNKMHWOQLCMLK-HHHXNRCGSA-N 488.609 5.021 0 40 JKAB c1ccc(-c2ccc(C3=NN(c4ccccc4)[C@@H](c4ccc(-c5ccccc5)cc4)C3)cc2)cc1 13511024 PSPKQQMSWOZWMH-MGBGTMOVSA-N 450.585 8.376 0 40 JKAB COc1ccc2nc(Cl)c(CN(C(=O)c3ccccc3OC)C3CCC(C)CC3)cc2c1 13562030 VYMXWUYJCKUBQK-UHFFFAOYSA-N 452.982 6.127 0 40 JKAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 13647465 OJAHSHKFJAWMCC-RXLCVDQRSA-N 465.775 5.280 0 40 JKAB CC(=O)Nc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)cc1 13654444 RWDQGTGOTJZUDC-UHFFFAOYSA-N 462.889 5.089 0 40 JKAB CC[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N(c1cccc(Cl)c1)S(C)(=O)=O 13712778 XCHQMZYRPMNIBZ-MRXNPFEDSA-N 469.312 5.196 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(C)cc1 13713313 WBOAMTGUEDOYIL-LOSJGSFVSA-N 452.583 6.177 0 40 JKAB CC1(C)Cc2ccccc2-c2c1c(=O)n(Cc1ccccc1)c1nnc(SCc3ccccc3)n21 13786208 UKOXFNSKZOEPGA-UHFFFAOYSA-N 478.621 5.732 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc(-c2cc(Cl)ccc2Cl)o1 14270773 XQEPJHPYHPHVLL-UHFFFAOYSA-N 466.346 6.129 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(F)cc1 14399032 KBJOKMFOENDXEW-UHFFFAOYSA-N 458.580 5.162 0 40 JKAB COc1ccc(OC)c(N2CC(=O)N(c3ccc(Cl)cc3)[C@H](/C(C)=C/c3ccccc3)C2=O)c1 15412303 LIPVXMXPEORITH-DHIVUKOYSA-N 476.960 5.209 0 40 JKAB C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 16739503 BUYYSMCQLHMTSM-FQEVSTJZSA-N 473.551 7.084 0 40 JKAB O=C1C[C@@H](c2ccccc2)Cc2nc(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)ncc21 17198377 ZPDSSYWRIVKGJA-IBGZPJMESA-N 477.955 6.397 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1cccc(Br)c1 18097905 VPUQDMIIANHJIA-NJDAHSKKSA-N 483.749 5.154 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N(C)C2CCCC2)cc1 20045869 XYBXIIXZPTZGGE-UHFFFAOYSA-N 497.060 6.059 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1-c1ccc(CO)o1 20150961 CFAAUGXOWYACIS-XYOKQWHBSA-N 484.335 6.666 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1Cl 20529075 RGUPMBJOUMUULY-OVCLIPMQSA-N 490.003 5.353 0 40 JKAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(Cl)c(Cl)c2)n2c1nc1ccccc12 20675288 IZKVHZRNHCVIBQ-UXHICEINSA-N 460.361 5.259 0 40 JKAB COc1ccc([C@H]2CSCCN2C(=O)Cc2c(C)c3cc4c(C)coc4cc3oc2=O)cc1 20728230 AELATRIOXSYXLB-JOCHJYFZSA-N 463.555 5.024 0 40 JKAB CN(Cc1ccco1)C(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C 21283597 FCABIYOHKBYAHJ-MRXNPFEDSA-N 458.653 5.038 0 40 JKAB Cc1ccccc1OCc1nnc(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)n1-c1ccccc1 22041585 VJMKPGUULLXUCS-FQEVSTJZSA-N 490.604 5.433 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2cc(Cl)ccc2C)cc1 22277604 YVAPRFKYJATXCO-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3ccccc3Cl)n2)cc1OC 22530993 JBYDOILIOFZJSA-UHFFFAOYSA-N 450.922 5.894 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)cc4)cc3n2)cc1 22572028 NWOOMRZXLANMSW-UHFFFAOYSA-N 463.379 6.086 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2ccc(OCc3ccccc3)cc2)cc1 22577297 RPBGDRDVAYIVGN-UHFFFAOYSA-N 466.537 5.684 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 22821242 JNZSAXFOQNGYBA-IZZDOVSWSA-N 499.817 7.040 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2Cl)sc2c1CCN(Cc1ccccc1)C2 23153712 UJCHJINGCOXNNK-UHFFFAOYSA-N 489.424 6.042 0 40 JKAB C[C@@H](NC[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21)c1ccccc1 28296576 CXYFXSXIQABKFG-FYBSXPHGSA-N 496.654 7.840 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1ccc(OC(F)(F)F)cc1 32691595 XVYYLOFPGWNSAW-UHFFFAOYSA-N 491.516 5.136 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1ccc(Cl)cc1 34857878 YGIUGTLPKJERBZ-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S 35039380 MEACOUIGWAZGFR-HYARGMPZSA-N 495.025 5.394 0 40 JKAB CC(C)N(C)S(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1 36393616 NNCJMYKIDGALRQ-UHFFFAOYSA-N 453.750 5.067 0 40 JKAB Cc1cccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)CC2)c1 39749979 KPNSVBNAEKHFQM-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)N[C@@H](C)c5ccc(F)cc5)C4)nc23)cc1 49421301 YOTSNBJZKCNDCP-FXAWDEMLSA-N 490.604 5.193 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)cc1Cl 59483294 RDZIPVFIKGQUPB-UHFFFAOYSA-N 493.997 5.790 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccc(Cl)cc1Cl 59795533 VFPIUDNXTXRKNR-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB Clc1cccc(-c2nnn3c2nc(NCc2ccc(Br)cc2)c2ccccc23)c1 67261487 UCZTWQWOBSQCQK-UHFFFAOYSA-N 464.754 5.973 0 40 JKAB Cc1cc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)ccc1Cl 67292578 LOBICIRCBLTVGV-LYYOGKFUSA-N 475.770 5.298 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)Nc1cccc(Cl)c1 67689379 ZBZBIXMDNZGJFQ-UHFFFAOYSA-N 470.381 5.482 0 40 JKAB C[C@@H]1CN(c2ccc(CNC(=O)c3oc4ccccc4c3CSC3CCCCC3)cn2)CCO1 69968341 LVVATZAYYIIOJQ-LJQANCHMSA-N 479.646 5.549 0 40 JKAB CCOc1cc(/C=C2\SC(=S)N=C2O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 83298927 MELLSXIVODWPSL-YBEGLDIGSA-N 469.993 5.144 0 40 JKAB COc1ccc2cc([C@H]3CC(c4cccc(Cl)c4)=NN3C(=O)c3ccco3)c(Cl)nc2c1 89467147 AEXVAXDMPYNUIH-OAQYLSRUSA-N 466.324 6.135 0 40 JKAB O=C(N[C@H](Cc1cc(Cl)cc(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 91351886 UAHPXJGYPMHWRP-JOCHJYFZSA-N 456.325 5.528 0 40 JKAB Cc1sc2nc(/C(=C/c3ccc(-c4ccccc4F)o3)C(=O)N3CCCC3)[nH]c(=O)c2c1C 96843774 NWQHFGVYLXVVPW-AQTBWJFISA-N 463.534 5.164 0 40 JKAB COc1ccc([C@H]2Nc3ccccc3N=C3C[C@@H](c4ccc(OC)c(OC)c4)CC(O)=C32)cc1 100233401 PXXPHQAJLDZFBF-WHLCRQNOSA-N 456.542 6.341 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](Nc3ccc(Oc4ccc(Br)cc4)cc3)C2=O)c(C)c1 101080689 ZAFQLKXNMXAFPJ-OAQYLSRUSA-N 465.347 5.602 0 40 JKAB C[C@@H](NC(=O)c1cccc(Cl)c1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 101714804 BOGQLHZBWRYBOS-UZUQRXQVSA-N 458.002 5.222 0 40 JKAB S=C(c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1)N1CCOCC1 108154321 XUANXNWBXNZFMK-UHFFFAOYSA-N 461.208 5.343 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 223181413 TUGZYSHNQRFPER-HHHXNRCGSA-N 490.669 5.013 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1C(C)C 223297232 QFLXWYBBKMVFLB-HXUWFJFHSA-N 480.630 5.443 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1C 223428438 KKGINFAGWRYZLU-HXUWFJFHSA-N 485.049 6.174 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223470157 XEJVFGSJSLPKHM-PKTZIBPZSA-N 479.531 5.459 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1cccnc1 223476243 ASKQCGXVPLCBFK-DHIUTWEWSA-N 481.408 6.216 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccccn1 223547594 IIDIGRWQIALNEB-GOTSBHOMSA-N 490.430 5.203 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223698853 NHNFCHPQPBKYGA-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223909341 FRUUMHPTEQCJAH-BJKOFHAPSA-N 475.021 5.164 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccc(Cl)cc1 224158788 IZJJXPCLTMHOCO-UHFFFAOYSA-N 470.274 6.852 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)c1 224316037 POQOJKCDHSRJKE-DQEYMECFSA-N 469.566 5.834 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224514195 RLOGIZAVBLWVPO-NRFANRHFSA-N 479.448 5.613 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 224700356 KPVJZMIFQGTAMR-GOSISDBHSA-N 477.045 5.828 0 40 JKAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccc(OC)cc3)cc2)c1C 224735534 PUZQAEOFIOGDAQ-IZLXSDGUSA-N 498.652 6.498 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 224738326 JOCRRBBIFXAFNV-SANMLTNESA-N 495.088 5.738 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224788570 WGRIOUAKPACYKB-INIZCTEOSA-N 481.851 6.056 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCCC1 224876057 XBQZDCJSNNASPD-GOSISDBHSA-N 461.433 5.711 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(F)c(Cl)c3)o2)c(OC)c1 224933513 XKNQVOXQUGPGNR-UHFFFAOYSA-N 452.869 6.071 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224942215 RNKTXHSGDHIPEP-UHFFFAOYSA-N 467.750 6.985 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1F 224985836 AIIXGXGMCXUDHV-SANMLTNESA-N 492.566 5.043 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1cccnc1 225036472 ULKPZCJETMMJPR-NSOVKSMOSA-N 496.684 5.418 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)c1 225069808 RNPVJPYDZWQXBT-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225253011 XIISDIARARPHIA-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)N[C@H](C)CC)cc1 225307141 AJPMRXHYFLQTGF-QZTJIDSGSA-N 463.449 5.820 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 225309053 NBJGIOLDLNQVDZ-HZPDHXFCSA-N 485.452 5.698 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 225326993 OTUJPCGOVRFOQC-HSZRJFAPSA-N 487.427 5.859 0 40 JKAB O=S(=O)(Nc1ccc(-c2csc(-c3ccncc3)n2)cc1)c1cc(Cl)ccc1Cl 225335597 AQXJPDRFQBHJEL-UHFFFAOYSA-N 462.383 5.980 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 225354626 KCEDFRPKISIEEF-IBGZPJMESA-N 471.812 5.359 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 225399610 FQKORWOQRNUQST-AREMUKBSSA-N 479.020 5.275 0 40 JKAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccccc2)o1)Nc1ccccc1 225513713 WJCRMWYHJGYYPS-JWQCQUIFSA-N 486.622 5.437 0 40 JKAB C[C@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCCCC2)cc1 225548594 PVUVHRQGXYWWLX-QFIPXVFZSA-N 452.614 6.310 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225610365 DJDVXJHICXWZSE-MHZLTWQESA-N 491.075 5.956 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 225629832 SZMJZVZZEOKPDJ-FDDCHVKYSA-N 479.448 5.875 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 225643760 PNVNXIKYIHRWPE-JTSKRJEESA-N 465.034 5.434 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C2CC2)c1C 225682067 RVCDFAHKGTUQFX-CLJLJLNGSA-N 473.646 5.145 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)cc1 225691104 SGIAXAJOXPPALD-NSOVKSMOSA-N 495.652 5.490 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225744087 UPKRBGHHCWJVOD-UHFFFAOYSA-N 452.601 5.255 0 40 JKAB Cc1nonc1COc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1ccc3cnccc3c1)C2 257222242 DSNOEXBWLUKIGY-ZEQRLZLVSA-N 468.557 5.131 0 40 JKAB C[C@]1(Cc2ccc(F)cc2)Cc2cc(CC(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)ccc2O1 257223371 DXASYACOBQFIMK-NDEPHWFRSA-N 495.978 5.114 0 40 JKAB COc1cccc(C(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)C2)c1 257223960 DZRMIODCHZGQFT-PMERELPUSA-N 486.612 5.045 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)cc1 257252589 JVHQGSXHOVJSRG-HHHXNRCGSA-N 469.025 5.352 0 40 JKAB O=C(CCC1CCCC1)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCCCC2)CC1 257307955 TUWGDJKBWGPOIH-UHFFFAOYSA-N 458.618 5.186 0 40 JKAB CC(C)COc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(CCc2ccccc2)n1 257339446 ZBUHVWGMCVQMKA-UHFFFAOYSA-N 489.015 6.775 0 40 JKAB COc1ccc(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 260945445 VDTBTOOPIXHZAC-JOCHJYFZSA-N 480.630 5.002 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)sc2c1CCC2 408573315 AXSHWSUFKWFKAY-VWLOTQADSA-N 492.622 5.050 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 408614297 ANYLCMVZHIMHFG-UHFFFAOYSA-N 480.586 5.313 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 408628663 ZREJLGRFKXLEBA-XMMPIXPASA-N 498.648 5.833 0 40 JKAB O=C(c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1)N1CCCCCC1 408680522 HWWXCPKLMKDVCY-SALAOISXSA-N 476.576 5.099 0 40 JKAB CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2ccccc2)cc1 409003183 RLCBCKJYUVLGPK-SANMLTNESA-N 455.558 5.767 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)Cc2c(Cl)cccc2Cl)cc1 409006389 NNKONLKAKLFSRB-UHFFFAOYSA-N 491.440 5.151 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(OCC)c2)C1=O 409061722 GSIHWFGRSBRHPL-MOSHPQCFSA-N 463.958 6.293 0 40 JKAB CC1(C)OC(=O)C([C@H](c2ccc(OCc3ccccc3F)cc2)c2c[nH]c3ccccc23)C(=O)O1 409109958 OOFYVHVJKSZYSN-XMMPIXPASA-N 473.500 5.470 0 40 JKAB Clc1ccc(COc2cccc(CNc3ccc(Oc4ccccc4)cc3)c2)c(Cl)c1 409110530 DOJXWIAZWGXSNL-UHFFFAOYSA-N 450.365 7.977 0 40 JKAB Clc1cc(Cl)c(OCc2ccccc2Cl)c(CNc2ccc(Oc3ccccc3)cc2)c1 409110922 ADVPGISJARZKIW-UHFFFAOYSA-N 484.810 8.630 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409120929 WXMYQIBRFKWWBJ-KHJCJPNESA-N 466.581 6.412 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1 409122390 XRPHOMUPZMPCIU-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1 409152317 AVGUYCWIPKYZNM-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 409173047 LDHWCENGBQXBFS-KRWDZBQOSA-N 475.035 5.877 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)c3ccccc32)cc1 409200222 HCJINUMTUBYDDQ-ONUIUJJFSA-N 452.579 6.277 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N1Cc1ccccc1 409231850 LACMSSKIABOLLD-LPYMAVHISA-N 453.325 5.665 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C1=O 409239747 DVCRJSCJAFAQGC-RQZCQDPDSA-N 484.177 5.638 0 40 JKAB CC[C@H](C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc21 409243885 YOIMBOFRPUKGGG-NGZBARDMSA-N 467.978 5.941 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1 409327242 IOALQDMJVCQQMH-VCRXTVNUSA-N 489.391 5.301 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc1Br 409341207 ACDKVRRTFQEWRP-UNOMPAQXSA-N 489.391 5.085 0 40 JKAB Cc1sc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)nc1-c1ccccc1 409351009 VIIFUVPWNUYWMS-UHFFFAOYSA-N 483.622 6.097 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1O[C@H](C)CC 409356458 GPSHOHVMCSSIDF-UEIZDATPSA-N 482.602 5.554 0 40 JKAB CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1[C@@H](C)Oc1ccccc1 409357825 KEMFHZCGUDHYCA-GFCCVEGCSA-N 485.824 6.129 0 40 JKAB CSc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 409391425 YPWGXVQJGXYANO-UHFFFAOYSA-N 495.453 5.545 0 40 JKAB CC(C)(c1ccc2c(c1)CN[C@H](c1ccccc1)O2)c1ccc2c(c1)CN[C@@H](c1ccccc1)O2 521825336 AUXFIQZYDMKHGW-RNPORBBMSA-N 462.593 6.374 0 40 JKAB O=C(C1CCC(F)(F)CC1)N1CCC[C@@H](c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1 643550673 MMYZSIHQONMYQZ-QGZVFWFLSA-N 458.940 5.581 0 40 JKAB O=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)CCc1ccccc1)CC2 643558680 TYPFDTQLWGUSMA-UHFFFAOYSA-N 483.052 5.654 0 40 JKAB COc1ccc(CN2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)cc1OC(C)C 643562314 ORPVNQDWHGWFLL-HSZRJFAPSA-N 494.676 5.375 0 40 JKAB CC(C)c1ccc(CN2CCC3(CCCCc4ccccc4OC[C@H]4CCCN4C3=O)CC2)cc1 643563333 QSDRLPFETVPLKL-MUUNZHRXSA-N 474.689 6.189 0 40 JKAB C[C@@H]1CN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCC2)CCCCCO3)C[C@@H](C)O1 643579626 DZZJLZZMYVIKKY-DHIUTWEWSA-N 476.661 5.444 0 40 JKAB CCCN1CCCCCCN(C(=O)c2ccccc2OC)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582015 HYBKFKXCTPEFRR-NAKRPHOHSA-N 492.660 5.954 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(Br)c2)n2nc(-c3cccs3)nc2N1 645565 HEWDUNMXJWFEJY-IBGZPJMESA-N 493.390 5.092 0 40 JKAB O=C(Cn1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)Nc1ccc(F)cc1 661892 CXGSEQXQVUTMFU-WSDLNYQXSA-N 488.906 5.170 0 40 JKAB COc1ccc(O[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(OC)c(OC)c2)cc1 719136 XMVPCSAEOMWYRH-XZOQPEGZSA-N 473.447 5.267 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 720683 OUAFAMQEINXCCT-ZEQRLZLVSA-N 493.943 5.147 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 827016 KKFGPCGRTBIWAL-UHFFFAOYSA-N 457.264 6.036 0 40 JKAB O=C(Nc1cccnc1Cl)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845213 PKUWFDBJUDXLMY-UHFFFAOYSA-N 496.674 5.478 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCN(c2ccc(F)cc2)CC1 900972 PDHHUOCKIMVEDX-MRXNPFEDSA-N 490.526 5.131 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2C[C@H]2CCCO2)cc1Cl 915587 JBGZAYCMRYYVLI-LJQANCHMSA-N 456.999 5.006 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327681 SMKSLIYMRRDYIZ-UHFFFAOYSA-N 475.976 6.123 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2 1333816 HWTALXAEMPOSIA-AREMUKBSSA-N 476.598 5.161 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1375541 KMFLAFGTWZWXEY-QHCPKHFHSA-N 458.610 5.040 0 40 JKAB COc1cc2cc(CN(Cc3ccc(Cl)cc3)C(=O)c3ccccc3Cl)c(=O)[nH]c2cc1OC 1377558 RRMNQKGWNRZDOK-UHFFFAOYSA-N 497.378 5.695 0 40 JKAB C[C@H](Oc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1)C(=O)Nc1ccccc1C(F)(F)F 1791577 HDNHJCNJXJEZJC-ZDUSSCGKSA-N 497.300 6.671 0 40 JKAB CCC(CC)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1 1807426 VQALUNQELVZLFW-UHFFFAOYSA-N 499.279 6.708 0 40 JKAB O=C(Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1)c1ccc(Cl)cc1Cl 1810903 AFYCZQFODAJDCC-UHFFFAOYSA-N 460.313 5.382 0 40 JKAB COc1ccc2c(c1)-c1c(ss/c1=N\c1cc(Cl)ccc1Oc1ccccc1)C(C)(C)N2 1832824 WMQVIEWAHCLNQG-PNHLSOANSA-N 481.042 7.824 0 40 JKAB Clc1ccc([C@]23Nc4ccc(Cl)cc4[C@@]2(c2ccc(Cl)cc2)Nc2ccc(Cl)cc23)cc1 1994980 LDLPAIBISQMESO-CLJLJLNGSA-N 498.240 8.339 0 40 JKAB CC1(C)Cc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c(=O)n3Cc2ccc(Cl)cc2)CO1 2238813 BOKBWQMNMFUBTI-UHFFFAOYSA-N 487.408 5.420 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 2239653 YJUDURPZUXEKDB-UHFFFAOYSA-N 486.380 6.245 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCCN4C(=O)c5ccccc5C4=O)c23)CO1 2240278 GWTRCYCQICCQHI-HSZRJFAPSA-N 485.656 5.043 0 40 JKAB CSC1=NC2=NC3=C([C@@H](c4ccc(Cl)cc4)Oc4ccccc43)[C@@H](c3ccc(C)cc3)N2N1 2249931 IOUQYPYAIPJQRX-DNQXCXABSA-N 473.001 6.143 0 40 JKAB O=c1c2c(nc(SCc3ccccc3)n1CC1CCCC1)-c1ccccc1CC21CCCC1 2346453 PRNIHTWVCJJYTE-UHFFFAOYSA-N 456.655 6.761 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccco1 2368709 FJZDTHKZORNKPD-UHFFFAOYSA-N 474.995 5.349 0 40 JKAB CCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1 2411788 LBFPRQYCIYODGO-UHFFFAOYSA-N 454.939 5.226 0 40 JKAB COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCC(C)C 2433507 PQISRXFDRUXZAX-AREMUKBSSA-N 487.552 5.792 0 40 JKAB Cc1ccc(Nc2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)s2)c(C)c1 2633130 OQSODCSKBDOAHB-UHFFFAOYSA-N 455.634 5.368 0 40 JKAB Clc1cccc(Cl)c1CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1 2636872 MHOSAKRVLKWUSW-UHFFFAOYSA-N 451.382 7.015 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccc(Cl)cc2)c1 2662470 JJVVBBUQWBFSHS-UHFFFAOYSA-N 479.385 5.388 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)Nc1cccc(F)c1 3259590 MHZKTCMHCCTPRT-UHFFFAOYSA-N 452.580 5.043 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(C(C)C)C(C)C)nnc2-c2ccccc2Cl)cc1 3276346 ZOVZPLCQIUWFJR-UHFFFAOYSA-N 473.042 5.724 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)OCC(=O)N1CCCCCC1 3286545 HFFDCFDOCCFWRP-CCEZHUSRSA-N 469.541 5.245 0 40 JKAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1 3297132 BKBYLDORXDUEMN-SFHVURJKSA-N 481.273 5.770 0 40 JKAB O=C(OCc1c(F)cccc1Cl)c1cc(-c2ccc(Br)cc2)nc2ccccc12 3318956 HQMGPYDOHUTTGI-UHFFFAOYSA-N 470.725 6.814 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccccc1 3322468 VLLUALQSDCCEFJ-HSZRJFAPSA-N 455.495 5.663 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2cc3c(C(=O)Nc4ccccc4)c(C)oc3c3ccccc23)c(C)c1 3368520 AJDQWVYAGVQKAD-UHFFFAOYSA-N 498.604 6.873 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)c2ccccc21 3378408 HMULWHRLQAINAI-LJAQVGFWSA-N 465.553 5.287 0 40 JKAB CCCCc1ccc(NC(=O)COc2cc3ccccc3cc2C(=O)NCc2ccccc2)cc1 3452711 GYFSEOJQHCSPKJ-UHFFFAOYSA-N 466.581 6.130 0 40 JKAB Clc1ccccc1-c1nnc(SCc2nnc(-c3cccs3)o2)n1Cc1ccccc1 3535998 QKXGIBNJLYROOK-UHFFFAOYSA-N 465.991 6.051 0 40 JKAB CCCN(CCC)CCCN(CCC)CCCCN(CCC)CCCN(CCC)CCC 4995636 WFXCPWMGVULMPY-UHFFFAOYSA-N 454.832 6.215 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(OC)cc4)c3c2N)cc1 6157170 VOXOWLFHUHXYSF-UHFFFAOYSA-N 481.577 6.482 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccccc2Cl)n1-c1ccccc1 6443291 JCVCFQODBSRZRD-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)Nc1cccc(Cl)c1 6474760 IOMLLHQWTGDFOX-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB COC(=O)c1c(NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)sc2c1CC[C@@H](C)C2 8432675 OBFAAHRITWBHAC-QGZVFWFLSA-N 485.609 6.073 0 40 JKAB CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 8455889 QJRWJSAEZKPDSG-MOPGFXCFSA-N 451.544 5.575 0 40 JKAB CCCCCCn1nc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)c2ccccc2c1=O 8735062 YGQUALKCWSGZIW-UHFFFAOYSA-N 489.601 5.311 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccc(C)cc3)CC2=O)cc1 8752543 QASBIDKHKGBFNW-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB CCCCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O 8790426 FUVHYKGTIDNSGT-AHKZPQOWSA-N 492.579 5.181 0 40 JKAB biogenic CCc1ccc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1 8832143 PFCAJPOHAZJOBA-UHFFFAOYSA-N 455.739 6.725 0 40 JKAB Cc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)ccc1Br 8836448 HIIZIHKNZFUXKE-UHFFFAOYSA-N 469.364 5.245 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 8901148 UNMULARPIFZNRF-UXBLZVDNSA-N 495.328 7.524 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 8918307 VWNLQMFQMYJBOH-SLQAJWMNSA-N 486.616 5.354 0 40 JKAB biogenic Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC(=O)c3ccccc3)cc2)cc1 9007514 KISFZTWXNDBLOE-LMSSTIIKSA-N 460.533 6.457 0 40 JKAB Clc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3Cl)c2n1 9010384 DTBAZTMCSRTEPM-UHFFFAOYSA-N 451.382 6.627 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)cc1 9064533 BXZNICSYEQCEGC-UHFFFAOYSA-N 472.566 5.684 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)ccc3O)oc2c1 9064898 PQNBBAHLJJVNAI-NTUHNPAUSA-N 471.582 6.159 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC 9161081 HZPVGFKIVNTSPY-HHHXNRCGSA-N 498.579 6.051 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4ccc(CC)cc4)cc3n2)cc1 9226580 VRQGLXIMEVERQI-UHFFFAOYSA-N 462.981 5.996 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 9295699 QXUHZIFDCGQQFO-QRVIBDJDSA-N 483.948 6.303 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(C)n1-c1cccc(C)c1 9296217 ZDBZDMQJKHJMAK-UHFFFAOYSA-N 459.413 5.248 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12)c1ccc(Br)cc1 9344128 JKWAFNJZMWJIGR-UHFFFAOYSA-N 453.267 5.839 0 40 JKAB O=C(NCc1ccccn1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 9366326 PUVKIZIJBZVQLE-UHFFFAOYSA-N 492.000 5.061 0 40 JKAB COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 9432216 VZOIPNUERYGHBI-RPBOFIJWSA-N 498.608 5.182 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9499835 ZIMFYQYMXKEHNL-UHFFFAOYSA-N 476.602 5.366 0 40 JKAB C[C@@H](CNC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 9536647 NCLGXEBNHKPAEB-ZBBKGZSWSA-N 462.659 5.397 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 9548867 ONIBAAVTXVLHIA-SFHVURJKSA-N 480.636 5.495 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(N2CCCCC2)cc1 9672523 AVNHXSZDMDHRGC-MRXNPFEDSA-N 453.637 5.451 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc(Cc2ccc(NC(=O)c3ccccc3C)c(O)c2)cc1O 9720835 NCYDFOAWZOGRIM-UHFFFAOYSA-N 466.537 5.810 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1)Nc1ccc(F)cc1F 9750037 MJCRAWXXTXOFDX-UHFFFAOYSA-N 483.521 5.262 0 40 JKAB COc1ccc(CNc2nnc(S[C@H](C)C(=O)Nc3ccccc3-c3ccccc3)s2)cc1 9783116 BGOACUJUBOLOHW-QGZVFWFLSA-N 476.627 5.945 0 40 JKAB CSc1nnc(CCCNC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)n1C1CCCC1 9865123 DHDFNMTWYHBITE-UHFFFAOYSA-N 476.071 5.563 0 40 JKAB COC(=O)c1cc(NCc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)ccc1N1CCOCC1 9907715 GEUOJOJLRWHZMA-UHFFFAOYSA-N 496.991 5.163 0 40 JKAB O=C(Oc1ccc(Cc2ccccc2)cc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 10000361 RGMKHNSQGWENFH-HHHXNRCGSA-N 461.517 5.090 0 40 JKAB COc1ccc(C2=NN(c3ccccc3)[C@H](c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)cc1 10013373 HHSKNVXGQCBUKS-PMERELPUSA-N 488.566 7.043 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1OCC 10112638 UPYPICGDXIGBJK-LJQANCHMSA-N 482.602 5.084 0 40 JKAB Cc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 10324650 OOYJAJSKSBFRKO-UHFFFAOYSA-N 463.386 5.674 0 40 JKAB C[C@@H](c1nnc(SCC(=O)NCCCSc2ccccc2)n1-c1ccccc1)N1CCCCC1 11217649 GHDGMIQAXZYYLO-NRFANRHFSA-N 495.718 5.205 0 40 JKAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4ccccc4SC(F)F)o3)cc2C1 11968618 MLEHMVDLCUTLCW-NSHDSACASA-N 467.588 5.968 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)c3ccccc3n2)cc1 12311774 GUBKYPSEBCIXSN-UHFFFAOYSA-N 499.636 6.027 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)N[C@H](C)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@H](C)C2 12566332 JFEMLVUKXMCDEG-LRCXDDEKSA-N 472.695 5.571 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1CCCN(C(=O)c1ccc(Cl)cc1)c1cccc(F)c1 12580902 NSOBWMHCNKMXBI-UHFFFAOYSA-N 486.930 5.965 0 40 JKAB O=C(CCC(=O)c1ccc(F)cc1)OCc1ccc(COC(=O)CCC(=O)c2ccc(F)cc2)cc1 12622108 RRSLKKMJJOMSLK-UHFFFAOYSA-N 494.490 5.377 0 40 JKAB COc1ccc(C2=NN(c3ccccc3)[C@@H](c3cn(CCC(=O)O)nc3-c3ccccc3)C2)cc1 12661197 FHWVFLUAZIPTFQ-AREMUKBSSA-N 466.541 5.389 0 40 JKAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nnc(COc3ccc(Cl)cc3)n2C)cc1 12777788 FFUPCIRJVNVXPW-OAHLLOKOSA-N 472.998 5.006 0 40 JKAB Cc1nc2ccc(NC(=O)NCc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1 12834090 VJPOUUORHBSGKB-UHFFFAOYSA-N 474.564 5.742 0 40 JKAB COc1ccc([C@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@H]2C(=O)Nc2ccc(C)cc2)cc1 12861494 HFQAAQXEUNKLNW-DHIUTWEWSA-N 488.634 5.709 0 40 JKAB CCc1ccccc1N1C(=O)N2C[C@@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12874625 RBOKPEJWBDFOKJ-LGGPFLRQSA-N 465.553 5.568 0 40 JKAB biogenic CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)ccc1Cl 12979712 ZJUOCZRNTVMLIX-OAQYLSRUSA-N 495.091 5.281 0 40 JKAB CCC(CC)n1c(COc2ccccc2Cl)nnc1SCc1cn2cc(Cl)ccc2n1 13040665 UONLNNZGZMEDDJ-UHFFFAOYSA-N 476.433 6.465 0 40 JKAB Cc1ccc(SCc2cccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2)c(C)c1 13096237 WQIWXXAHOVNPRB-UHFFFAOYSA-N 451.035 6.212 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 13098625 MEMPLTJMVKHVCK-ZZXKWVIFSA-N 471.859 5.197 0 40 JKAB Cc1cccc(NC(=O)CN(C)c2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)c1C 13146349 XOPOWQRZAPNWBX-WUKNDPDISA-N 482.653 6.432 0 40 JKAB CCc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13498004 OOYJXPZPMWLYKV-MHZLTWQESA-N 476.642 5.695 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498642 COPPTAFIGTVHHP-RUZDIDTESA-N 490.608 5.021 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500989 PVNAIRBUDOWZPV-MHZLTWQESA-N 484.648 5.524 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2csc3c2CC[C@H](C)C3)cc1 13523788 ARCHRWMDDXCGHR-AVRWGWEMSA-N 488.609 5.416 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3nc2Cl)C(=O)c2cccc(F)c2)cc1OC 13561996 NCGDCGXIDQNBGI-UHFFFAOYSA-N 492.978 6.504 0 40 JKAB CC(C)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13680912 OVRBMAOASJLWLJ-INIZCTEOSA-N 469.434 5.297 0 40 JKAB CCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 13937374 LZBCMILCSMRTLZ-UHFFFAOYSA-N 480.442 6.166 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)c1 14154407 RZSXMUUWQFKLLM-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)Cc1c(F)c(F)c(F)c(F)c1F 14169876 YHPHPOMOGRESOR-ZDUSSCGKSA-N 462.418 5.397 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 14269808 RZHACHXCNLBQCC-UHFFFAOYSA-N 472.957 6.132 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4C)cc3n2)c(C)c1 14272819 ROEFTICXAJEJGB-UHFFFAOYSA-N 457.578 5.209 0 40 JKAB COc1c(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc2ccccc2c1Br 14277694 JZZBDHBMEMKEJY-UHFFFAOYSA-N 486.369 6.715 0 40 JKAB CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)n1 14957103 ZVIWALRWYYSHSU-UHFFFAOYSA-N 479.462 5.952 0 40 JKAB COc1ccc(/C=C2\SC(=O)N[C@@]23Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)cc1 15276774 JNJSPNVBUYQFGK-PNBITYEWSA-N 455.539 5.390 0 40 JKAB COc1ccc(-c2nc(CNC(=O)c3oc4ccc(Br)cc4c3C)cs2)cc1 15832780 FBLOCGCYCLURAK-UHFFFAOYSA-N 457.349 5.566 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccc(Cl)cc4)cc2)N3)C1 15947257 STTCEFVROHXJET-NRFANRHFSA-N 467.978 5.428 0 40 JKAB CCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3cccc4ccccc34)OC2=O)cc1OC 16609987 PRZUCDJJQOHYFZ-UNOMPAQXSA-N 480.314 5.271 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(OCCC(C)C)c1)N(CCCN(C)C)C3=O 16750748 DTJARISFYJQAPN-RUZDIDTESA-N 462.590 5.023 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1Cl 18106844 ONSLCKWIYPZTSG-FKBYEOEOSA-N 453.325 5.353 0 40 JKAB Cc1[nH]c2c(Cl)cccc2c(=O)c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 19793680 XAFSIDNGVIBKKJ-UHFFFAOYSA-N 458.005 5.397 0 40 JKAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccc(Cl)cc1 20024625 HWKIWMAUSQLBOF-LJQANCHMSA-N 483.033 5.292 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 20043137 WJDGNDODBXHXNM-QGZVFWFLSA-N 472.994 5.339 0 40 JKAB Nc1c(Br)cc2oc(-c3cc(Br)ccc3Cl)nc2c1Br 20435683 TWYQNYQDGMXEBD-UHFFFAOYSA-N 481.369 6.018 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449552 HOOYVHLHKZYYNN-CYBMUJFWSA-N 479.360 5.525 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccccc1 20459294 HCNLFDPSHBKNCO-DEOSSOPVSA-N 450.604 5.170 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 20486929 FZSSQSOPSPACDA-QHCPKHFHSA-N 466.603 5.517 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)c3)oc2cc1C 21578735 JKLMJJDHNHCTIR-ACCUITESSA-N 482.967 7.985 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c(OC)c1 21595515 IYPMCGMNBREDDM-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2cc(C)c(I)c(C)c2)c1 21595709 SORURXWGPDTIRL-AWEZNQCLSA-N 482.387 5.212 0 40 JKAB O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)Nc1ccc(SC(F)F)cc1 21966823 PSMHNDRHZNORQL-UHFFFAOYSA-N 456.470 5.049 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C(C)C)cc2)cc1 22275818 VQHFMBFPAMMZNA-UHFFFAOYSA-N 491.440 6.259 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 22430663 NXXFJROPJGQPAP-NRFANRHFSA-N 480.630 5.029 0 40 JKAB COc1ccc(-c2ccc(N3CCC(C(=O)Nc4ccccc4-c4ccccc4)CC3)nn2)cc1 22491571 KXAXEYHOXSWIEF-UHFFFAOYSA-N 464.569 5.674 0 40 JKAB COc1ccccc1-c1nn(Cc2ccc(F)cc2Cl)c(-c2ccccc2OC)c1Cl 22563825 CUINKMHATWKFRB-UHFFFAOYSA-N 457.332 6.729 0 40 JKAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCCC[C@H]1c1nc2ccccc2s1 23856013 JZDNGFBFLINDFP-QHCPKHFHSA-N 482.609 5.276 0 40 JKAB O=C(c1ccccc1CSc1nc2ccccc2o1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23983342 ZOENPAPGAKEXAR-UHFFFAOYSA-N 498.530 5.496 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CCC(=O)Nc3cccc4ccccc34)cc2)cc1 24605421 RAEHYLMWJRGEGE-UHFFFAOYSA-N 495.531 5.512 0 40 JKAB CCOC(=O)c1cc(Cl)c(OCC(=O)N2CC[C@@H](C)Sc3ccccc32)c(Cl)c1 24992013 BHCVLPNWPGISRE-CYBMUJFWSA-N 454.375 5.466 0 40 JKAB O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 25435746 IIRZEXSGCRFUJE-UHFFFAOYSA-N 468.475 5.059 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1Br 32116689 DRAPCQPVZDTRBE-UHFFFAOYSA-N 465.347 6.525 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=N/[N+]2=C2/NC(=O)S/C2=C\c2ccc(O)cc2)cc1 32594626 QGYIGNAFTUNEEI-HSZRJFAPSA-O 456.547 5.158 0 40 JKAB Cc1ccc(-c2nc(NC(=O)COc3ccccc3Cl)sc2NC(=O)c2ccco2)cc1 32624607 XJAJKKUNZAAVJL-UHFFFAOYSA-N 467.934 5.635 0 40 JKAB CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCc1cc(=O)c2c(C)ccc(C)c2[nH]1 33067699 CJONPDJHWHFKKB-UHFFFAOYSA-N 483.037 5.898 0 40 JKAB COc1ccc(-c2ccc(SCc3nc(-c4ccccc4Br)no3)nn2)cc1OC 33262520 VJEVCGCURLRTHY-UHFFFAOYSA-N 485.363 5.266 0 40 JKAB CCCC1CCC(c2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1 34253101 OJUPRLOTNSQRBL-UHFFFAOYSA-N 452.723 9.079 0 40 JKAB CCn1c(SCc2ccc(C)cc2)nnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C 35146202 XFTGGKLQDGDTBP-HXUWFJFHSA-N 477.461 6.333 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 35317509 MVPZVGZJATYLQA-OAQYLSRUSA-N 457.349 5.069 0 40 JKAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2ccc(Cl)cc2)[C@H]2CSCN21 35374551 RJGKIQRTYIVUHE-JPYYHWIRSA-N 490.028 5.116 0 40 JKAB COc1ccc(-c2nnc([C@H](C)Nc3ccc(OC(F)F)c(Cc4ccccc4)c3)o2)cc1 40018093 PBGOJNJFCQYBGQ-INIZCTEOSA-N 451.473 6.111 0 40 JKAB Cc1ccc(NC(=O)CCNC(=O)c2nc(SCc3ccccc3Cl)ncc2Cl)cc1 41156901 YALVIBFEWSAHKZ-UHFFFAOYSA-N 475.401 5.143 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 44946058 DHKDAABFOMCPEY-UHFFFAOYSA-N 454.617 5.326 0 40 JKAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1CN(c1ccccc1)S(=O)(=O)c1ccccc1 48989842 HEGCIULUUTVYRL-UHFFFAOYSA-N 462.571 5.833 0 40 JKAB CCOc1ccccc1-c1nc(CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c(C)o1 48989870 SFGMGDSCYONWGV-UHFFFAOYSA-N 478.570 5.453 0 40 JKAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 52537524 WEPOKKFVGFBLIJ-UHFFFAOYSA-N 465.825 5.138 0 40 JKAB CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c1 57314123 AXZPPRFXVIZLBP-ZRDIBKRKSA-N 454.979 6.130 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN([C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1 62269763 GDSPGJREPNXYLB-HHHXNRCGSA-N 481.552 5.171 0 40 JKAB Nc1c(-c2nnc(SCc3ccc(F)c(F)c3)n2Cc2ccco2)sc2ncccc12 64370113 MWHPTXRHTUPWOU-UHFFFAOYSA-N 455.515 5.349 0 40 JKAB CCCn1cc(-c2nc(-c3ccc(OCc4ccccc4)cc3)no2)c(=O)c2cc(F)ccc21 64963714 GIYKKMGDDDBHQA-UHFFFAOYSA-N 455.489 5.847 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)ccc2C)cc1 67217062 XIKMBLQTCLCLQA-UHFFFAOYSA-N 477.655 6.137 0 40 JKAB CCOc1ccc(-c2noc(-c3cn(-c4cccc(OC)c4)c(=O)c4ccccc34)n2)cc1OC 67245201 MGVRAYKLOCWVRT-UHFFFAOYSA-N 469.497 5.124 0 40 JKAB CC[C@@]1(c2ccc(NC(=O)c3cc(Cl)c(OCCC(C)C)c(OC)c3)cc2)CCC(=O)NC1=O 68755368 OFWACDJJSWIWNX-SANMLTNESA-N 486.996 5.110 0 40 JKAB CSc1nccn1-c1ccc(C(=O)Nc2nc(-c3ccc([C@H](C)NC(C)=O)cc3)cs2)cc1 69646474 DHYPIQBSTLZJOA-HNNXBMFYSA-N 477.615 5.167 0 40 JKAB COc1ccc(Cn2c(SCc3cccc(OC)c3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 73686342 IGSZLUYBGJIENG-UHFFFAOYSA-N 483.593 5.749 0 40 JKAB COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)[C@H]2[C@H]4CC[C@@H](C4)[C@@H]2S3)cc1 101930997 XVOKGWXJRLXHDE-JPVNBAAASA-N 484.668 5.271 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccccc1SCC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 104748305 OXLVZOYRDCGFOB-OYSWMMLKSA-N 492.729 7.219 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c(Br)cc1O 106682666 QVKBBTJXLIWZAW-IUXPMGMMSA-N 468.756 5.443 0 40 JKAB COc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1cccc(F)c1 107808205 FIRLUJDSUADQHT-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB COc1cc(-c2cc(C(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c3ccccc3n2)cc(OC)c1OC 108914355 JVBCGXWWTSCWOO-RYLXDESZSA-N 460.574 5.482 0 40 JKAB CCCC(=O)O[C@@H]1C=C2C(Cl)=C[C@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 118920900 WMNKNTNQPACBNC-OHTCGOCVSA-N 477.041 5.895 0 40 JKAB CC1CCN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1 138139609 KDODDSABKFZIQH-UHFFFAOYSA-N 489.852 5.096 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)OC(C)C)C1=O 205705474 BWUGHPDCBPJHGM-FOKLQQMPSA-N 483.630 5.541 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1Cl 206172254 YHEZTBWPUUBUCN-OEAKJJBVSA-N 465.958 6.164 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl 216340296 MHBNUJGISFCSHE-UHFFFAOYSA-N 461.008 5.565 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(C)c1 222741395 FPLGONXMMXMDNI-XMMPIXPASA-N 469.412 5.230 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222775151 IDZMBQKTYDWHQX-NDEPHWFRSA-N 474.620 5.479 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223170900 GTBPCGNDXBTVTE-DEOSSOPVSA-N 485.628 5.302 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223297135 YSSVJBYKOJZHSZ-NEKDWFFYSA-N 472.629 5.183 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccco1 223335275 UTEDPFKRKIQTSW-VXKWHMMOSA-N 457.584 5.248 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1C(C)C 223367499 KDJGEECZDZAHLQ-OAQYLSRUSA-N 494.657 5.752 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1C 223409410 BAXKHDDMZVHMLW-AREMUKBSSA-N 478.633 5.144 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)cc1 223414349 RCXOUFKHISKQQH-FTJBHMTQSA-N 470.598 5.062 0 40 JKAB C[C@H](CNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 223500171 GWWOKKYJOLJEKD-QGZVFWFLSA-N 477.413 5.109 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1Cl 223516042 PEBXDVJCARQCGU-BJKOFHAPSA-N 460.990 5.871 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 223649882 NOGSHOBSCBECEW-FNZWTVRRSA-N 497.466 6.091 0 40 JKAB Cc1cccc(OCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1C 223951700 FLYCTBLEYIRRSO-UHFFFAOYSA-N 456.630 5.567 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 224196449 SEUMVGMMKHSDRW-RUZDIDTESA-N 499.438 5.539 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)c1 224316357 WEJGDYUIWLMKEJ-JWQCQUIFSA-N 469.566 5.834 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1-c1nccs1 224359511 OJLGNUNUWXZEJU-BJKOFHAPSA-N 473.671 6.246 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 224381264 IVFAJLYASFCRFF-CLJLJLNGSA-N 483.593 6.340 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1cccc(C)c1 224388958 DGPPVQCZWAINAE-UHFFFAOYSA-N 469.606 7.376 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccc(Cl)cc1 224499029 KFYXDCPHLXJJFF-UHFFFAOYSA-N 460.755 6.333 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccc(Cl)c(C)c1 224542861 LYRJDDIMLRWRMQ-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 224555987 FAZUTANDGGIHMF-XMMPIXPASA-N 487.040 5.210 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccccc1 224600216 LZRAFRPYKLYJMW-MUUNZHRXSA-N 488.628 5.021 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224619706 XZTHFYWSWYHFPS-DNQXCXABSA-N 461.974 6.186 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 224846419 RVKFTSGZEAFXTL-QFIPXVFZSA-N 481.489 5.974 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)ccc1Br 224944072 IGOMTOMZCMNGDX-PKTZIBPZSA-N 481.463 6.246 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1OCC 225061771 DPWHZJHRZCZWHF-UHFFFAOYSA-N 474.966 5.191 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 225219312 XIIPXQDDLIQUIQ-HSZRJFAPSA-N 493.500 6.342 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)c1ccc(Cn2nc(C)cc2C)cc1 225292168 KXXYEEHIKDCCQR-UHFFFAOYSA-N 461.949 6.255 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccncc4)n3)cc2)cc1Cl 225335653 IQBGNMDBKZOMJV-UHFFFAOYSA-N 471.991 5.725 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 225397659 LDGVWEFCRJWTRM-RUZDIDTESA-N 497.010 5.414 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 225399546 SIUNBWDZAUPKLH-SANMLTNESA-N 481.011 5.578 0 40 JKAB C[C@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1 225523781 MAHIPZXNYQMFMF-NRFANRHFSA-N 455.042 6.434 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225542930 BXHMULBQLHKKJJ-ATIYNZHBSA-N 450.667 5.947 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCCC2)c1)Nc1ccc(F)cc1 225602447 OAEIBJLDLXFYHA-FTJBHMTQSA-N 491.636 5.529 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 225626252 ISPBCHGTRAOEMM-KRWDZBQOSA-N 473.400 5.467 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccs1)Nc1cccc2ccccc12 225698133 WARHRYDKTWDQIW-DNQXCXABSA-N 458.612 5.298 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(OC)cc1 225724015 AMAIFQXALDAAAB-ZHRRBRCNSA-N 481.420 5.103 0 40 JKAB CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCN2C[C@@H](C)C[C@@H](C)C2)cc1 225742250 JQZBNJNIIRVJNX-PSWAGMNNSA-N 460.703 6.239 0 40 JKAB Cc1cccc(CN(C(=O)CSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225761093 VGEPDHBCIVZKPH-HHHXNRCGSA-N 474.670 5.499 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 248242683 FQDHNMDEXZELOD-RQJGXFNESA-N 476.576 5.401 0 40 JKAB COc1cc(CCc2nc(C(C)C)c(-c3ccccc3F)cc2C(=O)O)cc(OC)c1OC 257212760 CEVJTSUZJZVJRO-UHFFFAOYSA-N 453.510 5.520 0 40 JKAB O=C(O)c1cnc(N2CCC[C@H]2c2ccc(Br)cc2)nc1COc1ccccc1Cl 257275454 NPMFOWNWBBJKFB-IBGZPJMESA-N 488.769 5.511 0 40 JKAB Cc1cc(C)c(CC(=O)N2CCC(Cc3cc(Nc4cc(C)n[nH]4)nc(C4CC4)n3)CC2)c(C)c1 257284619 PDMVUKVHOLTQDC-UHFFFAOYSA-N 472.637 5.078 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)C(=O)C[C@@H]1[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)CC[C@H]12 257348250 CVKCLTIOBJMMJM-OQKAKUTGSA-N 458.727 7.464 0 40 JKAB O=Cc1cc(Br)c(Sc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)o1 408553209 PBOMPHINFAXZIP-UHFFFAOYSA-N 463.662 6.135 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1NC(=O)c1ccccc1 408616594 AJHVGMAUOVAJCQ-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)sc2n1 408635447 BINJBHSXLQEJJD-UHFFFAOYSA-N 452.527 5.675 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)cc1 408638567 SBQYGIJFSXVOQJ-QPPBQGQZSA-N 493.559 6.108 0 40 JKAB Cc1cccc(C)c1Oc1ccc(NC(=O)CCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc1 408648504 YTECJNLUQBLNJT-NRFANRHFSA-N 474.557 5.235 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccccc1 408681828 UBCIMKNUOUJFNC-UHFFFAOYSA-N 454.617 5.164 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705056 XPLZTSDCGAOBNR-XMMPIXPASA-N 471.409 6.328 0 40 JKAB O=C(O)[C@@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)Nc1cccc(Br)c1 408721393 GSJIRFHZTWFMDW-CJRSTVEYSA-N 476.370 5.842 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)cc1C 408748720 BXIQNOGQHXOZPV-OALUTQOASA-N 479.627 5.324 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cn(Cc4ccccc4F)c4ccccc34)S2)cc1 408772964 OHEXBBKQWKKRQG-MFCBUNOESA-N 457.574 5.991 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)O 408803586 QUTZUSGBBRJVBD-BMDKHDJKSA-N 481.594 5.213 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1F 408809808 JJHSZSPGLZKQPB-HMAPJEAMSA-N 483.948 6.698 0 40 JKAB Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(c3ccccc3)OC2=O)c1 408839130 NNIYOVDVPUKXSZ-XSFVSMFZSA-N 462.299 5.321 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc12 408934481 LRYUDFZOERLCHR-BKUYFWCQSA-N 450.491 5.053 0 40 JKAB CC(C)(C)c1ccc(OC(=O)c2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)cc1 408973532 BJQLVFSOEUCASD-UHFFFAOYSA-N 456.523 5.614 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409014762 JBYFUSNJOYYWQI-QGMBQPNBSA-N 486.804 6.679 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 409051126 AHKYMZRYXVRQJV-UHFFFAOYSA-N 489.424 5.881 0 40 JKAB CC(C)Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c2ccccc21 409127069 QCRZMVBRIAJBHB-JJFYIABZSA-N 452.963 5.870 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(CC)cc2)C1=O 409177860 JULAHTWFBHWSRQ-JLPGSUDCSA-N 474.582 5.866 0 40 JKAB S=C(c1ccc(OCc2ccc(Br)cc2)c(Br)c1)N1CCCCC1 409199509 OFBUBYWCGQWNAJ-UHFFFAOYSA-N 469.242 5.952 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O)c1ccccc1 409218409 IQSAOYHLARAHHH-QFEZKATASA-N 486.980 6.262 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)C1=O 409253371 UECOLFAVKIBFLW-XDHOZWIPSA-N 476.392 5.791 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409267150 SYORSGHFDTYKHS-JAKGZLEISA-N 463.408 7.542 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1S(=O)(=O)Nc1cccc(C)c1C 409411353 GUIVQYWOQGFWBE-UHFFFAOYSA-N 493.629 5.051 0 40 JKAB CCn1cc(NC(=O)COc2ccc([C@@H]3OC[C@@H](c4ccccc4F)C[C@H]3C(C)C)cc2)c(C)n1 585292895 PMROMYSFJDFLPR-VSPOGIRPSA-N 479.596 5.885 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCCC[C@H]3c3ncc(Cc4ccc(F)cc4)o3)on2)c1 1848353316 ZVRDLJQHECFOQL-QHCPKHFHSA-N 461.493 5.436 0 40 JKAB CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)Cc2ccc(Cl)cc2)Cc2ccccc21 2037884767 YZXPBHCEUDFVIR-UHFFFAOYSA-N 490.047 5.170 0 40 JKAB Cn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1Cl 687666 AKNKSLFDNSOPGJ-UHFFFAOYSA-N 453.420 5.286 0 40 JKAB O=C(NCc1ccccc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 866822 BCJOQKZBYLZDQK-FUHWJXTLSA-N 469.294 5.780 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1OC 881501 USEHIJLQBJFSHH-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1OC 881541 SJOGKQWOPUKZSR-UHFFFAOYSA-N 463.584 5.416 0 40 JKAB COc1cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc(OC)c1OC 881706 XGHKXNFKKDEMAI-UHFFFAOYSA-N 493.610 5.424 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(COc2ccccc2)n1-c1ccccc1 887828 BHHIZFAUQVBWNJ-HXUWFJFHSA-N 458.587 5.582 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 890862 JLNBAQJMIXXIEN-UHFFFAOYSA-N 471.863 5.694 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nc3ccccc3c2=O)cc1 905619 RXUAYCOMUZLKTN-UHFFFAOYSA-N 486.380 5.432 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N[C@@H](C)c4ccccc4)c(Cl)c3N2)cc1 999430 SNHDYHLIIMHQCQ-KKXDTOCCSA-N 478.902 5.696 0 40 JKAB O=C(Oc1ccc(Cl)cc1)c1cc2cc(Br)cc(Br)c2oc1=O 1058861 YMBARVGDJHOIKV-UHFFFAOYSA-N 458.489 5.191 0 40 JKAB CCOc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2cccc(C)c2)cc1 1333177 MWUAFEWANRWHMF-AREMUKBSSA-N 484.531 5.350 0 40 JKAB COc1cc2cc(CN(CCc3ccccc3C)C(=O)Nc3ccccc3)c(=O)[nH]c2cc1OC 1335746 PFEUNGSCNBEUBP-UHFFFAOYSA-N 471.557 5.131 0 40 JKAB COc1ccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)Nc2ccccc2)cc1OC 1352918 NQUMEWROFLUVDE-UHFFFAOYSA-N 471.557 5.131 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)C(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1C 1359445 YKHSRVAPFPYLCP-UHFFFAOYSA-N 481.415 5.812 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 1375376 CJJVGLOTGLKOPC-VWLOTQADSA-N 474.609 5.059 0 40 JKAB Cc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCc3sccc3C)C2=S)cc1 1442560 KSDGVAQKDXVAPL-OAQYLSRUSA-N 481.618 5.078 0 40 JKAB CCCCCOC(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 2062867 DYDCQVJVJWQQLB-UHFFFAOYSA-N 475.155 6.448 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc5ccccc5c4)c3)nc2c1 2126314 JBPZXAAKZRXRGD-UHFFFAOYSA-N 470.956 7.442 0 40 JKAB CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(OC(F)(F)F)cc3)nc21 2186353 NYLZMTPDSJIYCM-SFHVURJKSA-N 489.523 5.798 0 40 JKAB CCCCCCNC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2306798 GIMKSPKNJRJUDT-UHFFFAOYSA-N 455.484 5.485 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1)Nc1ccccc1F 2323491 GHLBSGRAQCXDJQ-UHFFFAOYSA-N 458.971 5.443 0 40 JKAB Cc1cc(SCC(=O)Nc2ccc(C)c(Cl)c2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 2408760 VNMXWZAPZDATQV-UHFFFAOYSA-N 471.413 6.359 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Br)cc2)s1 2411797 IMRXVTXQZYHYLH-LJQANCHMSA-N 496.386 5.355 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)cc1 2431016 QBNFECAKAJGJAJ-DEOSSOPVSA-N 459.929 5.551 0 40 JKAB COc1ccc(OC)c(-n2c(N)c(C(=O)N[C@H](C)CCCC(C)C)c3nc4ccccc4nc32)c1 2450893 BGNUMDBPGKFCBM-QGZVFWFLSA-N 475.593 5.118 0 40 JKAB CCOc1ccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2C(C)(C)C)cc1OCC 2718548 IOCQZWZOAMMPCY-UHFFFAOYSA-N 454.592 6.114 0 40 JKAB O=c1c2sccc2nc(SCc2c(F)cccc2Cl)n1Cc1ccc2c(c1)OCO2 2925163 TZQXEDXUNVWRCI-UHFFFAOYSA-N 460.939 5.320 0 40 JKAB Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cc1C 3011143 WRQMLNPKVTWWQD-UZLBHIALSA-N 458.440 5.141 0 40 JKAB Cc1cccc(Oc2cc(NC(=O)c3ccc(Br)cc3)cc(Oc3cccc(C)c3)c2)c1 3139327 UNGXLPNXRLQURK-UHFFFAOYSA-N 488.381 7.903 0 40 JKAB COc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC 3206225 WHNJGDYSINPPOR-VMPITWQZSA-N 495.885 5.531 0 40 JKAB Cc1ccc(Sc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1 3303865 VKUUFEDMALNCSO-UHFFFAOYSA-N 455.073 7.585 0 40 JKAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)O)n3-c3ccccc3)c3ccccc3n2)cc1 3311571 KQWYIOKUZFDXCP-UHFFFAOYSA-N 452.539 5.635 0 40 JKAB Cc1ccccc1CN(C)C(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1 3406523 ODYVPPOZUSRWQD-UHFFFAOYSA-N 497.546 5.407 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1)c1ccccc1Cl 3664573 JFEDIWGBCFSKGY-UHFFFAOYSA-N 489.847 7.257 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[S@](=O)[C@H](c2ccccc2)C[C@]1(O)c1ccccc1 5495833 TUUNDINYCDPFAS-MLWXIRRWSA-N 466.602 6.008 0 40 JKAB CC[C@@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1 6060072 SFCIJRKKAVHIJE-QGZVFWFLSA-N 460.603 6.305 0 40 JKAB CC[C@@H](C)c1ccc(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)cc1 6144152 DBUZSGJDWLEBHF-MRXNPFEDSA-N 487.524 5.319 0 40 JKAB O=C(NCc1cccnc1)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)S(=O)(=O)c1ccccc1 6473906 ZKDYTDWFJAHZKB-BUVRLJJBSA-N 478.957 5.126 0 40 JKAB CCN(CC)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)cs1 6511283 JSVDBXXKOYLKSA-UHFFFAOYSA-N 476.017 5.747 0 40 JKAB CCOC(=O)c1sc2nc(C(C)C)c3c(c2c1NC(=S)NC(=O)c1ccccc1)CCC3 8741189 MSRGNCKHDHSBOI-UHFFFAOYSA-N 467.616 5.212 0 40 JKAB CCOc1ccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1 8832238 MMLPQRFGICXRIJ-RUDMXATFSA-N 455.146 5.271 0 40 JKAB CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2Cl)CC1 8832653 NTMHGBLMSHGGPZ-UHFFFAOYSA-N 464.780 5.911 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1cccc(OCc2ccccc2)c1 8832938 ZEKVHGFFHUBAPV-UHFFFAOYSA-N 479.561 6.201 0 40 JKAB COc1cc(NC(=O)COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc(OC)c1OC 8991611 MEBDIRGVNOIYIT-UHFFFAOYSA-N 495.915 5.157 0 40 JKAB O=C(Nc1s/c(=N\c2ccccc2)n(Cc2ccccc2)c1-c1ccccc1)c1ccccc1 9019505 WCTFXXNIDCYPSN-FLWNBWAVSA-N 461.590 6.750 0 40 JKAB CCCCN1C(=O)N(c2cccc3ccccc23)[C@@H](N(O)C(=O)Nc2cccc3ccccc23)C1(C)C 9144963 SPIBSTUPBCBKBK-MHZLTWQESA-N 496.611 7.063 0 40 JKAB CCCCn1c(-c2cccc(S(=O)(=O)N3CCCCC3)c2)cs/c1=N\c1ccccc1 9158445 CPQOBQUOCTXXQM-IZHYLOQSSA-N 455.649 5.424 0 40 JKAB CCCCCOc1ccc(C(=O)Nc2nonc2-c2ccc(OCCC)c(OCCC)c2)cc1 9195073 OKPXMRCTYMSHDH-UHFFFAOYSA-N 467.566 6.136 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)c3ccc(C)cc3)c3ccc(C)cc3)o2)c(OC)c1 9254775 YCKDQPCFRWNDDJ-DEOSSOPVSA-N 460.555 6.087 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C(C)C)cc2)N2NC=NC2=N3)cc1OC 9292281 ACCAQFZQTRYVJT-NSOVKSMOSA-N 480.568 5.631 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)cc1 9307541 IFZFAZXAQHXKLU-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB CCc1ccc(NC(=O)c2sc3nc4c(c(-c5ccc(C(C)C)cc5)c3c2N)CCCC4)cc1 9311268 BRGUFRUYXJOXTN-UHFFFAOYSA-N 469.654 7.362 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1I 9323378 IYOTVMAUFGGFOK-GZTJUZNOSA-N 471.360 5.307 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Br)cc2)cc1 9344807 VMXCHRHOSLLBQU-UHFFFAOYSA-N 482.407 5.432 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9396437 AKGOPQKVVXIKGC-LJQANCHMSA-N 495.668 5.809 0 40 JKAB O[C@@H](COc1ccc(Br)cc1)Cn1c(SCc2ccccc2)nc2ccccc21 9445677 PIONZENTQYBLCN-LJQANCHMSA-N 469.404 5.531 0 40 JKAB Cc1c(OC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)ccc2c3c(c(=O)oc12)CCCC3 9452064 CLBAMZBAWZYDMJ-JOCHJYFZSA-N 463.530 5.152 0 40 JKAB O=C(Nc1ccc(Br)cc1Cl)c1nn(-c2ccccc2)c(=O)c2ccccc12 9461406 KORRCFQRBXNBKQ-UHFFFAOYSA-N 454.711 5.054 0 40 JKAB CC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3cccc4ccccc34)=NN12 9461995 OXMWMMGNEZIMDS-DEOSSOPVSA-N 490.401 5.484 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccc(Cl)cc4)nc13)O2 9583778 YABUFOGCDFTQLE-HSZRJFAPSA-N 490.954 6.225 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c1C 9631692 KFMTXIHHJCQYGZ-UHFFFAOYSA-N 466.632 5.095 0 40 JKAB COc1cc(CSc2nc3ccccc3[nH]2)c(OC)cc1CSc1nc2ccccc2[nH]1 9635828 SKJBZQGFQXNUEZ-UHFFFAOYSA-N 462.600 6.041 0 40 JKAB CCC(=O)N(c1nnc(SCC(=O)c2c(-c3ccc(F)cc3)[nH]c3ccccc23)s1)C1CC1 9669779 VOYHWCUOFDNIKC-UHFFFAOYSA-N 480.590 5.706 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C(=O)NC2CC2)c2ccccc2)n1-c1ccccc1 9670464 QGLBBZQFZUQEDE-QHCPKHFHSA-N 456.571 5.055 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@@H]2c2cccc(Br)c2)cc1 9679157 DDQHJDCSMURNES-QHCPKHFHSA-N 478.777 6.551 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2c(F)cccc2F)c2ccccc12)Nc1ccc(F)cc1 9775851 NWFNTVMPOMDHDF-UHFFFAOYSA-N 483.515 5.219 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)o1)N(Cc1ccccc1)c1nc2c(s1)CCCC2 9871619 DSNMBDCHBLTPEH-UHFFFAOYSA-N 462.600 5.397 0 40 JKAB CCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 10013993 JLYGZSAKRXBBSH-ZCYQVOJMSA-N 497.820 7.134 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2C3=C(CCCC3)C(=O)N2[C@@H](C)c2ccccc2)c1 10059334 ZVNVUQRPEPIRNG-PKHCJMHPSA-N 492.619 7.367 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 10358886 SDMFPOVMFSEBKN-UHFFFAOYSA-N 484.232 5.794 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(=O)n(Cc5ccccc5)n4)cc3)sc2c1 11781286 AYUUDSIHAZBQNF-UHFFFAOYSA-N 452.539 5.129 0 40 JKAB O=C(CCCCCCCCCCCCCCCCCCCCCCCCCO)OC[C@H](O)CO 12153438 APLJPCNYUIMBNB-MUUNZHRXSA-N 486.778 7.238 0 40 JKAB biogenic Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)n2nc(C)cc2C)cc1 12415344 VVVVHHLYAJFZGY-UHFFFAOYSA-N 465.600 5.050 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nc2ccc(OCC)cc2[nH]1 12529790 ZKNDASOFZVNSBJ-UHFFFAOYSA-N 481.599 5.598 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@@H]1C 12532405 GVQQWAUTYGOMOD-KXBFYZLASA-N 481.622 5.188 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)cc1 12566433 FMEMVDYGYDVGPN-IBGZPJMESA-N 450.579 5.400 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cc(Cl)c(N)c(Cl)c3)c3ccccc3n2)cc1OC 12583759 HJEUJXIZVQKWAD-UHFFFAOYSA-N 468.340 6.060 0 40 JKAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccccc2OCc2ccc(Cl)cc2)c1 12767528 IVYNGJYWNCOFHJ-UHFFFAOYSA-N 450.343 5.228 0 40 JKAB O=C(Nc1ccc(OC(F)F)c(Cl)c1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12792964 FCFJOEJOXMBYSV-KGASDJBWSA-N 452.929 5.087 0 40 JKAB CC(=O)N(c1nc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)cs1)c1ccccc1F 12796172 YWQUINDXYVGJMY-FOCLMDBBSA-N 482.540 5.836 0 40 JKAB O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(-c2ccc(Br)cc2)o1 12858776 GPFLCAWSCKGMGJ-UHFFFAOYSA-N 493.748 6.349 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 12882918 KBMGTOVIBZSUSU-QZTJIDSGSA-N 493.069 5.637 0 40 JKAB FC(F)(F)c1ccc(-c2cc(C(F)(F)Cl)n3ncc(-c4ccc(Cl)cc4)c3n2)cc1 12958328 YYGVXZLAEHRLAH-UHFFFAOYSA-N 458.217 7.024 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)C1c2ccccc2Oc2ccccc21 13041729 BSDXDWGVBSPASM-UHFFFAOYSA-N 462.571 5.128 0 40 JKAB COc1cccc([C@@H](CNc2ncnc3scc(-c4ccc(Cl)cc4)c23)N2CCCC2)c1 13068909 KVOFIHWTDDYJAH-JOCHJYFZSA-N 465.022 6.269 0 40 JKAB CCOCCCN[C@@H](C(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC)c1ccccc1 13129750 GUASAOCNUGUWCQ-HSZRJFAPSA-N 466.603 5.288 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13494624 WHBXVIUMSRMNGH-QHCPKHFHSA-N 458.610 5.122 0 40 JKAB COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 13568060 BOQMBZDEJSFXMZ-LBPRGKRZSA-N 458.301 5.611 0 40 JKAB O=C(Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1ccc(Br)o1 14055534 HJFVFBMLDZUWAU-UHFFFAOYSA-N 466.320 5.128 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2Cl)CC1 14279283 GXWFXAQVLUZVJY-UHFFFAOYSA-N 476.020 5.559 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)/C=C/c5ccccc5)cc4s3)cc(=O)n2o1 15864499 BCMBHZVZEVFQMR-JXMROGBWSA-N 474.567 5.150 0 40 JKAB COc1ccc(/N=c2\scc(-c3cc(OC)c(OC)c(OC)c3)n2Cc2ccccc2)cc1 16045127 LLOZSRKPTMRKPZ-RQZHXJHFSA-N 462.571 5.532 0 40 JKAB O=C(Nc1ccc(F)cc1)Nc1cc(Cl)c(NC(=O)Nc2ccc(F)cc2)cc1Cl 16428420 PKEXQUKQLJUDPN-UHFFFAOYSA-N 451.260 6.560 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)cc1 16610532 VMCPSJNZAVYDTD-GOSISDBHSA-N 472.541 6.225 0 40 JKAB CCOc1cc(CNCc2cccnc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16688589 DSFKEEWDJKAAAZ-UHFFFAOYSA-N 451.781 6.309 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(Cl)c(C)c2)CC1=O 16902488 YCIWGPNMOYQIMO-IBGZPJMESA-N 475.976 5.606 0 40 JKAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1)c1ccccc1 17178150 BYTYMADBHFYNEE-UHFFFAOYSA-N 493.013 5.320 0 40 JKAB Clc1ccc(-c2nnc(CSc3nnc(-c4ccc(Br)cc4)o3)o2)c(Cl)c1 19927965 FIMULNIXTRWJNU-UHFFFAOYSA-N 484.162 6.148 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 20106333 CWCDIKRLFQBTIC-VWLOTQADSA-N 490.581 5.445 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 20107911 IFXFVKRBLAYVOK-QFIPXVFZSA-N 488.993 5.254 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc3n2)cc1 20212828 NQSRKJAALYSGRP-UHFFFAOYSA-N 454.879 7.389 0 40 JKAB Cc1cccc([C@H]2CC(=O)c3cn4nc(SCc5ccc(Br)cc5)nc4nc3C2)c1 20796109 PGDIWFFWFVPEDN-QGZVFWFLSA-N 479.403 5.400 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1 21005591 YWCBSKOTHYEQIM-VWLOTQADSA-N 455.514 5.043 0 40 JKAB CCOc1cc(CNCc2ccco2)cc(Br)c1OCc1ccccc1Cl 22076335 YWQJVRGVJOJYPQ-UHFFFAOYSA-N 450.760 5.963 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1C 22540013 HXVLXONZCQXRNW-MSOLQXFVSA-N 483.461 5.197 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3ccc(C)c(C)c3)c(Cl)c2-c2ccc(C)c(C)c2)cc1 22566293 WMSIBESAHCWZJE-UHFFFAOYSA-N 458.989 6.939 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1 22716686 PJBJHHRFDGEBOG-UHFFFAOYSA-N 479.993 5.380 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3n2)cc1 22754202 RJZSNKFUBKOIBY-UHFFFAOYSA-N 494.851 6.364 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2cccc(C(F)(F)F)c2)cc1 24830124 DHBPBTDIZNTYMF-UHFFFAOYSA-N 472.492 5.370 0 40 JKAB CC(=O)Nc1cccc(-n2cnn(CN(C)[C@@H](c3ccccc3)c3ccc(F)cc3)c2=S)c1 26554332 HKOONGOWZYOBJG-DEOSSOPVSA-N 461.566 5.180 0 40 JKAB COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(-c3cc(-c4ccc(F)cc4)co3)cc2)cc1 27515757 JJGNZJBHRSBYDW-MHZLTWQESA-N 497.526 6.028 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(COc2ccccc2Cl)o1 27974747 GFQCVLCRXRBMFK-UHFFFAOYSA-N 489.962 5.022 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1cccc(C(F)(F)F)c1 28208752 VQFHYMGNRYHBTB-UHFFFAOYSA-N 488.531 5.418 0 40 JKAB CCN(CC)[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccc(Cl)cc1 28296100 SZLRKEHFVMUPHA-HXUWFJFHSA-N 476.802 5.570 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](CC(C)C)c3ccccc3)c2C)cc1 30755647 MNHFCNGPNCSXKJ-VWLOTQADSA-N 450.604 5.621 0 40 JKAB C[C@@H](Oc1ccc(F)cc1Br)C(=O)N1CCC(c2nc3ccccc3s2)CC1 32479733 WQKOEIOSHFNMIG-CYBMUJFWSA-N 463.372 5.371 0 40 JKAB COc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)c5ccc(C)cc5)cc4)cn3)n2)cc1OC 32974723 YYJMFDMJMUGYSL-UHFFFAOYSA-N 495.539 5.226 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1cc(O)nc(SCC(=O)Nc2ccccc2Cl)n1 33170077 ZDIIWGCENUHFAS-UHFFFAOYSA-N 468.991 5.665 0 40 JKAB CCn1c(SCC(=O)NCc2ccccc2Cl)nc2cc(-c3ccccc3)sc2c1=O 33278111 UYBIZTXKFFLZDB-UHFFFAOYSA-N 470.019 5.207 0 40 JKAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4ccccc4C(F)(F)F)CC3)ncn2)cc1 33311999 SXFPWLANEVEVNO-UHFFFAOYSA-N 484.522 5.383 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccc(-c2cccc(Cl)c2)o1 33629529 PHMJBYATQCBWRZ-UHFFFAOYSA-N 477.303 6.306 0 40 JKAB Cc1ccc([C@]2(Br)[C@H](C(=O)c3ccccc3)SC(=N)N2c2ccccc2)cc1 34736837 ZZHXKYPAEIBZJN-JTHBVZDNSA-N 451.389 5.982 0 40 JKAB O=C1N=C(Nc2cccc3ccccc23)S/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 35646389 CNRAXZYJDKXSIC-XKZIYDEJSA-N 465.361 7.489 0 40 JKAB CCCc1ccc([C@H](N[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cccs2)cc1 39992574 ATIKYBJPOGMRCZ-BCHFMIIMSA-N 488.657 5.205 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)cc1Cl 40717302 BWOLEQGQHHVWED-UHFFFAOYSA-N 494.016 6.599 0 40 JKAB FC(F)(F)c1cccc(-n2c(-c3ccc(Br)cc3)cnc2SCc2ccccc2)c1 44087889 GEJLYQAELJJJTF-UHFFFAOYSA-N 489.360 7.613 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(OC(F)F)cc2)cc1 44088177 LLWHLXYUMOVRHY-UHFFFAOYSA-N 499.970 6.833 0 40 JKAB C[C@H]1CCCN(Cc2ccc(C(=O)NCCSCc3c(Cl)cccc3Cl)cc2)C1 44786601 BXJICBULCJTMQR-KRWDZBQOSA-N 451.463 5.889 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1 44883382 ZCSORHNUMWWZNK-MHZLTWQESA-N 470.594 5.624 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccc(OC)cc1 44945619 SVXCYFZYIRHXER-NAKRPHOHSA-N 474.626 5.393 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](NCc1ccc(-c2csc(C)n2)s1)c1ccccc1 57292097 SGQGBELKVPROSP-XMMPIXPASA-N 463.628 6.048 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3n2)cc1 57313180 OEXIBJQXOJJYDY-FBMGVBCBSA-N 491.595 6.487 0 40 JKAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1cccc2c(Br)cccc12 57317001 YNZOSPRKEFOZDO-UHFFFAOYSA-N 485.175 6.555 0 40 JKAB COc1c(C(=O)NCc2ccc(-c3nc4ncccc4o3)cc2)cc2ccccc2c1Br 57333664 DXYUVBYRPBHBIY-UHFFFAOYSA-N 488.341 5.744 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccccc1-c1nc2ccccc2s1 57335608 JEFSJYOFKUQLSF-UHFFFAOYSA-N 467.388 6.522 0 40 JKAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCC(C(=O)N3CCCCCC3)CC2)cc1Cl 57358746 GGOBEZHURAEBFF-RUZDIDTESA-N 484.040 5.143 0 40 JKAB COc1cc(NCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)cc(OC)c1OC 57744601 YRLWAXQHWPQITQ-FQEVSTJZSA-N 450.560 5.005 0 40 JKAB Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c1 59558985 HWDAJLXVUMDRCE-UHFFFAOYSA-N 479.049 5.097 0 40 JKAB Cc1ccccc1-n1nc(-c2nc(-c3ccccc3Br)no2)c2ccccc2c1=O 64950215 NESFDXNDCZGXKX-UHFFFAOYSA-N 459.303 5.174 0 40 JKAB COc1ccc([C@H](C)NC(=O)C2CCN(c3ncccc3-c3nc(-c4ccc(C)cc4)no3)CC2)cc1 71326340 WHGMJKTZQVWYPR-FQEVSTJZSA-N 497.599 5.209 0 40 JKAB CC1CCN(C[C@H]2CCCN(C(=O)c3ccc(COc4ccc(Br)cc4)o3)C2)CC1 84699923 PJJSJEKSRBXTPL-LJQANCHMSA-N 475.427 5.205 0 40 JKAB CCCCOC(=O)c1cc(-c2ccc([C@H](c3c(O)n[nH]c3C)c3c(C)n[nH]c3O)o2)ccc1Cl 96193509 AYXPGVLXRKVJNS-UHFFFAOYSA-N 484.940 5.211 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)cc1 100118029 XWFVFBZLUGWSOQ-OAQYLSRUSA-N 459.958 5.683 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100516141 GBAMHVNDWHYNBF-CWGXUGAXSA-N 475.504 5.059 0 40 JKAB COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2ON1c1ccccc1 102726396 HEBPGXFSRJKKIQ-BHIFYINESA-N 469.324 5.053 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(O)=C2[C@H]1c1ccc(F)cc1 102788933 RALVWLJKPLNJAQ-ONOMSOESSA-N 454.545 7.094 0 40 JKAB O=C([C@@H]1C[C@@H]1c1cccc(Br)c1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 106866875 BMKPINDVGZISEM-NSISKUIASA-N 470.342 5.148 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2Cl)cc1C 108975189 FIHHQTAWECVHET-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)cc2C1=O 111880047 IHCCZLSAPOYVFG-AWEZNQCLSA-N 497.334 5.146 0 40 JKAB COC(=O)c1cccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)c1C 112246493 VUVDSJMASUSLHD-KHJCJPNESA-N 466.581 6.330 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5OC(C)(C)S[C@@H]5C[C@]4(C)[C@H]3CC[C@@]21C 118936299 OBBJOVIIFLSSJL-SWBCTHLLSA-N 460.812 8.954 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 138732917 WJXNZOICOWDIRP-UHFFFAOYSA-N 481.335 6.013 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1Cc1ccc(Cl)cc1Cl 214443689 ALADBSCSAPHJPD-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccc(C)cc2)C1=O 214593102 DFIPGBGJUSBSLV-MZJWZYIUSA-N 487.665 7.098 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)s1 222699527 IMSWGXVEEHKMHM-UHFFFAOYSA-N 476.649 5.019 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 222726796 FNTNZYOVMZZCGP-AWEZNQCLSA-N 473.853 5.682 0 40 JKAB C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222838573 LKMPKWYMPDOMJC-SFHVURJKSA-N 455.385 5.270 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223027391 XUTWXSBOAIPRFK-HHHXNRCGSA-N 492.641 5.037 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 223136916 SQMOIEOKKGJHKW-OAQYLSRUSA-N 465.034 5.434 0 40 JKAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223244279 QZVVAAMJURMXKC-FCHUYYIVSA-N 475.445 5.573 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 223260355 QNXDJGCGZXWSHY-HFZDXXHNSA-N 495.088 5.987 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223289312 NYXUNASBNOHRKJ-RNAHPLFWSA-N 498.711 6.472 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 223314606 NODLWORKQBEOMY-DEOSSOPVSA-N 485.411 5.148 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 223400346 CSCGTCWMGBOKOY-DNQXCXABSA-N 455.539 5.213 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 223414396 JIZGRZUPWFYCBZ-CUBQBAPOSA-N 456.630 5.401 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc2c3c(cccc13)CC2)S(=O)(=O)c1ccccc1 223491442 AVPRBINFIRYQCU-UHFFFAOYSA-N 486.593 5.171 0 40 JKAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223505697 FKHLYKBVOLYDTE-HHHXNRCGSA-N 462.565 5.137 0 40 JKAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223574699 MARUMMZRQWZLAR-MUUNZHRXSA-N 474.601 5.151 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 223587884 JZCSGCXCCHRUNV-JOCHJYFZSA-N 477.070 5.304 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 223771234 MMECLVBZFWACLG-HSZRJFAPSA-N 492.019 5.177 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 223899893 NWAJNCDXIKJESB-OAQYLSRUSA-N 465.421 5.404 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)cc1 223983486 NQFQJHJYMHASBK-UIOOFZCWSA-N 467.598 5.316 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1ccc(Sc2ccccc2)nc1 224023563 NAVUOOKSTUZPNR-UHFFFAOYSA-N 470.063 5.921 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1Cl 224039322 CZHQWXOLDBCORW-WOJBJXKFSA-N 480.442 5.652 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224178632 ZRHHNEBNQIEIFW-GOSISDBHSA-N 465.034 5.210 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccccc1OC 224242926 WEANPDXBPMFYPD-UHFFFAOYSA-N 469.537 6.114 0 40 JKAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccc(C)c(C)c1 224263664 HDYTZSPIQUVHKC-QGZVFWFLSA-N 499.445 5.144 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 224271206 QWUBQLGXQILRQS-VWLOTQADSA-N 483.439 5.702 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224286751 DNVUKEJLQFUPOT-MHZLTWQESA-N 472.629 5.237 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1cccc2ccccc12 224308102 UROZZNQNBYNEQM-UHFFFAOYSA-N 473.572 6.947 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 224343274 ZYZQLIFTONDSMN-SXOMAYOGSA-N 467.642 5.678 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 224417946 PNGOMJFOPNLRPN-LJQANCHMSA-N 471.022 5.284 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)cc1 224505322 GWWBPWYPGIMYJX-GOTSBHOMSA-N 493.405 5.951 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1CSc1ccc(C)cc1 224666360 KWFSQGGJLKXDDI-UHFFFAOYSA-N 464.606 5.788 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224727195 WOMNEYANSKJWDW-IBGZPJMESA-N 471.439 5.085 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)C 224791615 RGXFUWWOVIWETK-HHHXNRCGSA-N 492.660 5.532 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 224876030 UUINRFVTMGGZMG-OAQYLSRUSA-N 485.839 5.605 0 40 JKAB COc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224948585 NVZGAPYJWDQHBI-DEOSSOPVSA-N 498.667 6.083 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1cccnc1 225036383 ULKPZCJETMMJPR-IZLXSDGUSA-N 496.684 5.418 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 225106449 PNSJNOJTMZBHGW-GOSISDBHSA-N 471.022 5.360 0 40 JKAB Cc1ccsc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)C)c(Cl)c1 225120751 UYSIBJKTQDRYOU-PMACEKPBSA-N 471.051 5.877 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)cc1Cl 225122845 ADBWQODENATXGE-PKTZIBPZSA-N 482.053 5.889 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 225160087 BXJSYGLGEDCWFP-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225240440 NCCBWVLRKADSQL-PMERELPUSA-N 498.667 5.771 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 225279901 XVXFMEUSKZOODH-NDEPHWFRSA-N 456.630 5.484 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 225343614 XVMNESRZUIOEHX-IRXDYDNUSA-N 451.394 5.013 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)cc1 225566644 QREDQZYZFMOAQI-IZZNHLLZSA-N 473.646 5.145 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 225586378 TWBQSFHPYTZHOT-KKSFZXQISA-N 451.394 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 225588046 RWXQUYMCZRDWLK-JTSKRJEESA-N 481.489 5.949 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)c1 225627543 UMDSHSQGMQWLJR-DQEYMECFSA-N 475.662 5.256 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225664977 DLNAOVUPQODXLX-KSFYIVLOSA-N 499.479 6.088 0 40 JKAB O=C(CCc1nc(-c2ccc(I)cc2)no1)Nc1c(Cl)cccc1Cl 225838580 ZRUQRVDOQTZMCS-UHFFFAOYSA-N 488.112 5.219 0 40 JKAB COc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)c2ccccc12 225917666 YSPAUGCZCYTYRQ-UHFFFAOYSA-N 467.390 5.234 0 40 JKAB CCCOC(=O)c1ccc(Nc2nc3ccccc3nc2Nc2ccc(C(=O)OCCC)cc2)cc1 226864423 WNLNPLZCBVVWKZ-UHFFFAOYSA-N 484.556 6.251 0 40 JKAB C[C@@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(F)cc3Cl)ccc2O1 257263354 LPMNZQYOBLMHBQ-AREMUKBSSA-N 485.914 5.282 0 40 JKAB COc1ccc([C@@H]2OCC[C@@]34C[C@H]5C[C@@]23[C@@H](c2ccc(OC)cc2)N(C(C)=O)[C@@H]4C5(C)C)cc1 257297580 RHXXUOXXBJCGHC-CSKSSBOGSA-N 461.602 5.560 0 40 JKAB O=C(c1ccc(Cc2ccccc2F)nc1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257340331 ZFOAAUJGJZCHKY-QFIPXVFZSA-N 473.523 5.549 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2[C@H](O)C[C@]2(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]32)C1 257349798 RGHBPBUUPRYQJV-LEZZENHTSA-N 460.743 7.256 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccc[nH]3)cc2Cl)C1 260925498 UPRBZEPTIADXAC-UOIPHLHCSA-N 466.054 5.723 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2CNc2ccc(Br)c(Cl)c2)cc1 408556168 IVTNUPCGEMACAC-UHFFFAOYSA-N 466.806 7.755 0 40 JKAB O=C(COc1ccc(Cl)cc1[C@@H]1SCC(=O)N1c1ccc(Cl)cc1)Nc1ccccc1 408556915 KVUVFIBSTPYQMW-QHCPKHFHSA-N 473.381 5.790 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)cc(Br)c1OCC 408557490 NVFUXOUCTGEVCM-UHFFFAOYSA-N 463.597 6.275 0 40 JKAB CCOc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)ccc1OCc1ccccc1Cl 408634779 ULFKXNFSVXGXHU-UCQKPKSFSA-N 481.957 6.677 0 40 JKAB COc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408647104 SDEBIRDNRLDJQS-UHFFFAOYSA-N 491.849 5.394 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(C)cc2)n1 408699364 TVCCAUBTBFYZKB-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB CCCCCOC(=O)c1c(-c2cnc3ccccc3c2C(=O)OCCCCC)cnc2ccccc12 408720424 OFZRYEQSBQOFSX-UHFFFAOYSA-N 484.596 7.144 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O)Nc1ccc(F)cc1 408868793 BJQJGBGHUKASEX-ZDLGFXPLSA-N 491.327 6.068 0 40 JKAB CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)N(C)C1=S 409032062 IPXXOMLIQKCFRL-BOPFTXTBSA-N 465.800 5.101 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 409086836 XDBYJRNUACYDQD-AKLWJSIYSA-N 485.583 7.030 0 40 JKAB CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)c2ccccc21 409110977 HQCSXUCVPOGATM-STZFKDTASA-N 452.323 6.074 0 40 JKAB Fc1ccc(COc2c(Cl)cc(Cl)cc2CNc2ccc(Oc3ccccc3)cc2)cc1 409116100 UAAIOGWGXMABFN-UHFFFAOYSA-N 468.355 8.116 0 40 JKAB COCCN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O 409133698 MMCOYINYYOSWCI-HYARGMPZSA-N 453.947 5.755 0 40 JKAB Cc1cc(C)c(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 409173167 LMYOENSCTZTTTR-UHFFFAOYSA-N 471.022 5.716 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)C1=O 409214898 YRDYXNICSSKOMK-NQRZERFFSA-N 462.571 5.376 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@@H](c2ccccc2C(F)(F)F)N1c1ccccc1 409340026 OZAYFRXYDBVMOA-AREMUKBSSA-N 458.483 7.071 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C 409360335 PDASCESUZXCQRR-UHFFFAOYSA-N 479.831 5.752 0 40 JKAB CC(C)C[C@H]1CN2CCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@@H]2CC1=O 514264989 RKPMDZYYKQCAOQ-XCZPVHLTSA-N 469.625 6.379 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2cccc(OCCn3nc(C)cc3C)c2)CC1 585271750 NPSIVVZMANECET-UHFFFAOYSA-N 477.649 5.256 0 40 JKAB CC(C)C[C@H]1COCCCCCC2(CCN(CCC(C)(C)C)CC2)C(=O)N[C@@H](CC(C)C)C(=O)N1 643579088 PHNVQUXCVPIRDN-DQEYMECFSA-N 493.777 5.157 0 40 JKAB O=C(CSc1nc2ccccc2[nH]1)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccc(F)cc1 642536 BPDWSJSVGMYAKB-CJFMBICVSA-N 456.546 5.344 0 40 JKAB CCSc1nnc2c(n1)O[C@H](c1cc(Cl)ccc1OC(=O)CC)N(C(=O)CC)c1ccccc1-2 684618 HWZUAUPBDNQNAY-HSZRJFAPSA-N 498.992 5.454 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccccc2OC)cc1 882787 FIDRGAGDMJQLGW-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2cnccn2)cc1 921876 PKWYFPQAZCDXSC-NDEPHWFRSA-N 484.644 5.475 0 40 JKAB COc1ccccc1OCc1nnc(S[C@@H](C)C(=O)Nc2c(C)cccc2C)n1-c1ccccc1 924721 RLCAUHJTOHFDFA-FQEVSTJZSA-N 488.613 5.591 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2O)n1CCc1ccccc1 1223719 GJZCJDUBBKHQEJ-UHFFFAOYSA-N 472.614 5.495 0 40 JKAB Cc1sc(NC(=O)c2ccc3ccccc3c2)nc1-c1ccc2c(c1)CCN2C(=O)C1CC1 1355611 SGUMBAKMXZZLKO-UHFFFAOYSA-N 453.567 5.823 0 40 JKAB Cc1ccccc1NC(=O)c1sc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)nc1C 1378923 HAWYVSHADQVHNN-UHFFFAOYSA-N 487.610 5.973 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2F)N(c2ccc(Br)cc2)C3=O)cc1 1404624 FHFJVLRVCLDPKH-DEOSSOPVSA-N 492.348 6.127 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)sc2c1CC[C@@H](CC)C2 1413022 XWMNXAXOBRWAMM-GFCCVEGCSA-N 487.569 5.288 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccccc1Cl 1780015 BUIONINNSHPPJM-UHFFFAOYSA-N 471.690 6.220 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4cc(Cl)ccc4Cl)ccc3o2)cc1Br 1882935 ULSIKGFKMCUUPM-UHFFFAOYSA-N 476.157 7.125 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc(Cl)c1OCc1ccc(F)cc1 2084257 XZDQUAOPMDGXSU-MTJSOVHGSA-N 469.871 5.940 0 40 JKAB O=C(NCCc1ccccc1F)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1 2114093 VPGIZOAWPHZFSE-UHFFFAOYSA-N 488.360 6.257 0 40 JKAB biogenic O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1CCCc1ccccc1 2118922 YUEXTWAMQOBLTA-NSOVKSMOSA-N 477.608 5.070 0 40 JKAB biogenic Cc1cccc(OCCOc2ccc(Br)cc2/C=C2\N=C(c3ccccc3)OC2=O)c1 2180138 ASSACPJOZPFBPV-JWGURIENSA-N 478.342 5.560 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccc(C)cc2)cc1 2241968 CUHZSIWBSNOHAJ-UHFFFAOYSA-N 494.620 6.347 0 40 JKAB O=C(Nc1ccc(Cl)cc1)O[C@H](CC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2271094 BBRGIPFUROZYAR-OAHLLOKOSA-N 489.997 7.207 0 40 JKAB Cc1cccc(-n2c(=O)c3c(n4c(SC(C)C)nnc24)-c2ccccc2CC32CCCCC2)c1 2289857 KNSOMBWYEXDHLI-UHFFFAOYSA-N 470.642 6.114 0 40 JKAB O=C1c2ccccc2N[C@@H](c2ccc(OCc3c(F)cccc3Cl)cc2)N1c1ccccc1 2341062 YCTDVXHANJCKGY-AREMUKBSSA-N 458.920 6.829 0 40 JKAB COc1cc(/C=C/[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccc(C)cc1 2425917 HKSVJUBOEHNLHZ-NAHLLPGTSA-N 482.624 5.918 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2426087 OMYOXHJHBVKERA-LJQANCHMSA-N 452.919 5.278 0 40 JKAB CC[C@H](C)N1C(=O)c2ccc(C(=O)Oc3ccc4c(=O)c(Oc5cccc(C)c5)coc4c3)cc2C1=O 2888723 BRPUZUURSQGJKQ-KRWDZBQOSA-N 497.503 5.507 0 40 JKAB O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1Sc1nc2ccccc2o1)c1ccccc1 3227067 VPHNYYAPVFHOHH-DNQXCXABSA-N 458.564 5.848 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1ccc2ccccc2c1 3267152 LEWUYZIPLKAAMU-UHFFFAOYSA-N 497.645 6.210 0 40 JKAB CC[C@@H]1CCCCN1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCCC3 3282343 BQGAREFCMLDDBR-GOSISDBHSA-N 481.687 5.518 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)nnc1-c1ccccc1 3294897 YNNCTCXZPCCACC-UHFFFAOYSA-N 467.019 6.018 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c(OC)c1 3310090 PAVKLZYIPONOEZ-UHFFFAOYSA-N 471.962 5.445 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1ccc(SC(F)F)cc1 3337195 KBEQYGJNZFZTQZ-UHFFFAOYSA-N 494.013 7.057 0 40 JKAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C 3378267 UADPHKCSPCDZNI-UHFFFAOYSA-N 450.844 5.573 0 40 JKAB C[C@H](c1ccccc1)n1c(SCc2csc(-c3ccccc3)n2)nc2ccccc2c1=O 3427789 BICHWGBTZZDWGD-GOSISDBHSA-N 455.608 6.422 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2ncnc3sc4c(c23)CCC4)cs1 3533547 ZHGGQYOOSBUKLL-UHFFFAOYSA-N 452.630 5.418 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 4181736 VFCBSJIUERGMTH-VXGBXAGGSA-N 454.855 5.611 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)cc1 8708169 MDLBMQNSMCTFSH-KRWDZBQOSA-N 496.596 5.493 0 40 JKAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1 8721552 OXARANJLFDGSSE-UHFFFAOYSA-N 471.973 5.283 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O 8755236 CJYZXKQLOQWPFJ-QHCPKHFHSA-N 480.612 5.561 0 40 JKAB CC(C)N(C(=O)Cn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21)c1ccccc1 8755995 FLXLZBMRKXFVKD-HXUWFJFHSA-N 470.548 5.138 0 40 JKAB COc1cc(NC(=O)CCc2c(C)c3cc4c(C)c(C)oc4cc3oc2=O)cc(OC)c1OC 8765388 GZBYAFNPZCQJTE-UHFFFAOYSA-N 465.502 5.062 0 40 JKAB biogenic Cc1ccc(NC(=O)Nc2nc(C)c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)s2)cc1 8771642 VXWUPEZTBVYYSE-UHFFFAOYSA-N 469.998 5.020 0 40 JKAB CCCNC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(C)cc4)N3C2=O)cc1 8789952 GNGYBANMOJVXIW-AHKZPQOWSA-N 492.579 5.099 0 40 JKAB biogenic COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 8833369 FLDCMNJPPNKLOT-UHFFFAOYSA-N 486.984 6.172 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)ccc3o2)c1 8899906 XCXZSXFUSXUYCP-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccccc1I 8900568 CUBVTJGZXSZLPU-JXMROGBWSA-N 484.120 6.510 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](CC3CCCCC3)N1C(SCc1ccccc1)=N2 8925839 RPWUPYRVJALKCW-NRFANRHFSA-N 463.603 5.566 0 40 JKAB COc1ccc([C@@H](O)[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)cc1OC 8997496 RLTJEKQEQDPJCD-MSJYGMCZSA-N 489.593 5.842 0 40 JKAB CCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 9007615 FYQZRWPJDDXPPI-AHKZPQOWSA-N 462.977 6.770 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 9009643 LVLYEPAAFQPDFO-SQRAXXTESA-N 476.576 5.275 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)c1C 9058065 FKDCFQFPTUDASI-ZFWWWQNUSA-N 459.637 5.524 0 40 JKAB C=Cc1ccc(CSc2nc(-c3ccccc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116436 IEPRXYHDFBGPIQ-UHFFFAOYSA-N 453.567 5.971 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 9119078 PIXGUKCPHGFNGQ-IBGZPJMESA-N 470.610 5.318 0 40 JKAB Cc1c(CCC(=O)NCc2cccc(Cl)c2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 9198959 FRHJMLLRGJMVAT-UHFFFAOYSA-N 465.977 6.356 0 40 JKAB COc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4Cl)=NN32)cc(OC)c1OC 9215719 KZUXPXZUZJLBRN-NBGIEHNGSA-N 485.367 6.262 0 40 JKAB COc1cccc(NC(=O)[C@H](C)Sc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c1 9284240 RKMIMCKNEDFDHE-HNNXBMFYSA-N 477.611 5.064 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccccc2)cc1Cl 9295208 WPQXHHYKVIOYDR-GOTSBHOMSA-N 492.004 5.217 0 40 JKAB COc1cccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2CCc2ccccc2)c1 9308508 PYWMAHNINQWPQE-UHFFFAOYSA-N 469.588 7.388 0 40 JKAB Cc1cccc(-n2c(/C=C/c3ccccc3Cl)nc3ccc(I)cc3c2=O)c1 9357653 BSSSQYFOBNYLRU-FMIVXFBMSA-N 498.751 6.123 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)c1 9390541 NXWIJDQMHFTORD-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB CSc1ccc(C2=C/C(=C3/N=C(c4ccco4)OC3=O)c3cc(Br)ccc3O2)cc1 9410536 GSTBACLFKYDHDT-FXBPSFAMSA-N 480.339 5.912 0 40 JKAB Cc1nn2c(CN(C(=O)c3cccc(Br)c3)c3ccccc3)nnc2c2ccccc12 9432043 YDWMUDRUXZUMKU-UHFFFAOYSA-N 472.346 5.195 0 40 JKAB COc1ccc(Cc2nnc(SCc3cn4c(C)cc(C)nc4n3)n2C2CCCCC2)cc1OC 9444062 REFGWCSDSYNMIP-UHFFFAOYSA-N 492.649 5.343 0 40 JKAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(Cl)cc3Cl)=NN12 9455888 VQPVNPOQSLRLNL-IBGZPJMESA-N 481.221 5.721 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3ccccc3)c(-c3ccc(C)cc3)[nH]2)cc1OC 9512775 KXQDXFPTWOSLHK-UHFFFAOYSA-N 459.571 5.800 0 40 JKAB CCn1c(S[C@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1ccccc1 9632927 RQLFFXRDPXBPEG-MRXNPFEDSA-N 472.570 5.992 0 40 JKAB COc1ccc([C@@H](NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)c2ccccc2)cc1 9816596 JMRAJKWZIWFZMY-MHZLTWQESA-N 472.541 5.407 0 40 JKAB COc1cccc(-c2nnc(S[C@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)n2Cc2ccco2)c1 9868745 JNPUAEINMRLQJO-IAGOWNOFSA-N 480.565 5.092 0 40 JKAB O=C(CSCCOC(c1ccccc1)c1ccccc1)Nc1c(Cl)cccc1C(F)(F)F 9882406 ZESKQMATICWLTG-UHFFFAOYSA-N 479.951 6.837 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1C 10364433 SZQRXJKSUYRGNF-UHFFFAOYSA-N 462.921 5.161 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2cccc3ccccc23)cc1 10433890 LDZOPOIBZINQBM-UHFFFAOYSA-N 499.419 6.365 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1c(Cl)cccc1Cl 10441726 LFQOLYJVJZEDKS-UHFFFAOYSA-N 492.334 5.702 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692902 SRRVAVLCRJYEQK-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB CCOc1cc(C(=O)Nc2nc(-c3cc4cccc(OCC)c4o3)cs2)cc(OCC)c1OCC 10750232 FBJHZZIKTVXFHM-UHFFFAOYSA-N 496.585 6.403 0 40 JKAB O=C(CCSc1ccccc1)Nc1nc(-c2ccc(I)cc2)cs1 11847397 KSLLPPXVZYTIAP-UHFFFAOYSA-N 466.369 5.536 0 40 JKAB FC(F)(F)c1cccc(/C=C/c2nn3c(-c4ccccc4Br)nnc3s2)c1 12292321 QYGSJXHYRZBDFE-CMDGGOBGSA-N 451.271 5.805 0 40 JKAB COc1cccc(-c2[nH]nc3c2[C@@H](c2ccc(O)cc2)N(CCc2c[nH]c4ccc(OC)cc24)C3=O)c1 12323704 YROPXJBVOQLSMF-MUUNZHRXSA-N 494.551 5.069 0 40 JKAB Cc1nc(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)n(C[C@@H]2CCCO2)c1C 12535286 GPTQFTFNLKDMJK-VWLOTQADSA-N 463.647 5.043 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccccc1Cl)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12645554 GZVXPFPFMYZLQD-UHFFFAOYSA-N 481.335 5.406 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)c3ccccc3n2)cc1OC 12657512 BRMXLFJDQCEFHB-FGSXEWAUSA-N 476.573 5.017 0 40 JKAB CCC(=O)N(CC[C@H](c1ccc(OC)cc1)c1ccccc1OC)Cc1ccc(OC(C)C)cc1 12660988 JAJUTBJSAOYVLZ-HHHXNRCGSA-N 475.629 6.452 0 40 JKAB biogenic O=C(CC(c1ccccc1)c1ccccc1)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 12745155 CLBHUNYBWAZVAV-UHFFFAOYSA-N 466.650 8.019 0 40 JKAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCC(C(=O)N3CCCCC3)CC2)cc1Cl 12791020 OHBYXTXBDBBAAY-XMMPIXPASA-N 454.014 5.053 0 40 JKAB O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1cccc(-c2nnc3n2CCCCC3)c1 12810010 MGJMHQOUUNHTEG-UHFFFAOYSA-N 463.994 5.630 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cs1 12818386 MAVXKNIKDWRTOK-NTEUORMPSA-N 469.975 6.106 0 40 JKAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)Cn1nc(Nc2ccc(C)c(C)c2)sc1=S 13071582 LDTGXVKWKIDGIP-UHFFFAOYSA-N 487.054 5.404 0 40 JKAB O=C(c1ccc(F)cc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 13301079 LNIRCDWVPBPTSN-FNRKQHGDSA-N 479.382 7.569 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1Cl)N(C(=O)Cc1cccs1)c1ccccc1 13497754 CEAWMRJSKJYGCA-DEOSSOPVSA-N 453.007 5.777 0 40 JKAB Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)[C@H](c2nnnn2C2CCCCC2)C(C)C)cc1 13498566 MNNVAQMOMFFQPG-NDEPHWFRSA-N 498.675 6.036 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500269 MPADKRSHEXLXOJ-QHCPKHFHSA-N 494.665 5.129 0 40 JKAB COc1cc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2cc(C)ccc2C)cc(OC)c1OC 13689315 VPGIQDDQUQLJME-UHFFFAOYSA-N 486.568 5.326 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(F)cc3)[nH]c3ccccc23)N1C12CC3CC(CC(C3)C1)C2 13944022 FOZAZYGVTPFOMS-QTSVWWIASA-N 476.595 7.488 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OCC(C)C)cc4)cc3n2)c(C)c1 14278556 IEOSYWIJBPSKBO-UHFFFAOYSA-N 485.632 6.171 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1cc2ccccc2o1 15019318 HDAKUZLKIOWAPT-UHFFFAOYSA-N 461.572 5.566 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1c(C)cc(C)cc1C 15783753 CBJAGAMHZJCJDZ-UKILVPOCSA-N 496.636 6.094 0 40 JKAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4cccc(C(F)(F)F)c4)c(Cl)c1=O)(C3)C2 16399456 APEUGAWOFVIOQJ-NAZSJPOASA-N 481.902 5.429 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)cc4Cl)ccc3o2)cc1 16692027 GEEDIQJZVDEMDA-UHFFFAOYSA-N 465.962 5.982 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Oc3ccccc3)c2)N2C(=O)CCSC2=N1 16729350 BKBHCISYFFWPCL-SANMLTNESA-N 484.577 5.873 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2oc3ccccc3c2C(=O)c2ccc(C)cc2)n1 16742469 DOOHEPWVCRBKKM-UHFFFAOYSA-N 465.962 6.170 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(OC)cc2)cc1 16954100 ATSWMPMIWIWOSP-UHFFFAOYSA-N 485.569 5.164 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3c([nH]c4ccccc43)c2=O)cc1 17052077 AFCIVJDXIAIUMD-UHFFFAOYSA-N 482.609 5.831 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)Nc3cccc4nsnc34)[nH]c2-c2ccc(C)cc2)cc1 19076979 XWJSIAVBXSRBAN-UHFFFAOYSA-N 471.611 6.096 0 40 JKAB CCOc1ccc(Cl)cc1C1N(Cc2ccccc2OC)CCCN1Cc1ccccc1OC 19326404 RSWRKEZFGSBUOD-UHFFFAOYSA-N 481.036 6.163 0 40 JKAB CCOC(=O)c1sc(N2C(=O)C(O)=C(c3nc4ccccc4s3)[C@H]2c2ccc(O)cc2)nc1C 19902199 YLRLMXYSXKSMEA-GOSISDBHSA-N 493.566 5.001 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)C(c2ccccc2)c2ccccc2)CC1 20412558 LZJGNBHPHJDBDQ-UHFFFAOYSA-N 476.020 5.415 0 40 JKAB CC(C)c1ccc([C@H]2CC(=O)c3cn4nc(SCc5ccccc5Cl)nc4nc3C2)cc1 20671724 HOAHNMRLXLTIDE-LJQANCHMSA-N 463.006 6.106 0 40 JKAB Cc1cc(N2CCN(C3CCCCC3)CC2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 21150356 UVWFSBIOESMSLW-UHFFFAOYSA-N 477.962 5.832 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cc(Cl)ccc1OCc1ccccc1F 22111098 KLBQNJVMGXUFBY-UHFFFAOYSA-N 470.957 5.731 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccc(C(C)C)cc2)cc1 22275732 RHDJJMCLXLKLQU-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB Cc1cccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)c1 22427867 RVMZBMCOZVHYGV-VWLOTQADSA-N 450.604 5.094 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(N4CCCC4)cc3)o2)cc1Cl 22576493 UAXRGLFQNSIYIT-ACCUITESSA-N 466.006 6.035 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(Cl)cc4Cl)cc3n2)cc1 22709899 CVXMHEPQQIXGFE-UHFFFAOYSA-N 473.791 6.976 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 22740037 DXYXSPHJQPFPJS-UHFFFAOYSA-N 482.653 5.464 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccccc2)o1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 24601997 BFMAIVXTLLPOGQ-UHFFFAOYSA-N 478.474 5.385 0 40 JKAB COc1ccccc1NCc1nnc(SCC(=O)N(C)c2ccccc2)n1-c1c(C)cccc1C 28047431 QRDLJNLKZJDLQE-UHFFFAOYSA-N 487.629 5.260 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccc(Cl)cc3)nc2C(=O)Nc2ccccc2F)cc1 28292343 ATGUFGPVPDWVNB-UHFFFAOYSA-N 496.032 7.273 0 40 JKAB CCc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)N2CCCCC2)cc1 28402837 NGWKKNODHAJBRE-QFIPXVFZSA-N 452.982 5.274 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(OCCSc2ccccc2)cc1 30755472 NYJUQDIPTKVWLA-UHFFFAOYSA-N 451.897 6.782 0 40 JKAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(F)cc1Cl)N2c1cc(Cl)cc(Cl)c1 32640440 KDVAGIGSAQAUCQ-DLBZAZTESA-N 479.813 5.061 0 40 JKAB CCN(CC)[P@@]1(=Nc2ccccc2Cl)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C 32693745 VYSDVCMYJSBNBD-XRGZMUFPSA-N 455.974 6.915 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4oc(-c5ccc(F)cc5Cl)nc4c3)o2)cc1C 33667440 IOOVCSGOPNKCOH-UHFFFAOYSA-N 460.892 7.416 0 40 JKAB O=C(C[C@H]1CO[C@H](c2ccc(Br)cc2)N1Cc1ccccc1)NCc1ccccc1 34132199 ALNKTXSULPGNPM-UKILVPOCSA-N 465.391 5.055 0 40 JKAB O=c1c2sccc2n2c(SCc3ccc(Cl)cc3)nnc2n1Cc1ccc(F)cc1 35529344 KKGZTUZINNNPTI-UHFFFAOYSA-N 456.955 5.239 0 40 JKAB CC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCc3ccccc3Cl)cc12 35533866 ZFXNRXZQMQUIMC-UHFFFAOYSA-N 455.389 5.608 0 40 JKAB O=C1N/C(=N\c2cc(C(F)(F)F)ccc2Cl)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 35646837 YDKXVQNHMZXLLR-ZDLGFXPLSA-N 493.850 6.419 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc(C(=O)NC4CC4)cc3)[C@H]2c2cccs2)cc1 40024743 YLYGAYYYJDUCQE-RDGATRHJSA-N 473.598 5.072 0 40 JKAB CC(C)(C)c1ccc(Br)c(S(=O)(=O)Nc2ccc(I)cc2)c1 41105659 DOBLPZROLTUBJG-UHFFFAOYSA-N 494.192 5.152 0 40 JKAB COc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1 41156207 QXWBOGPEEMFOOQ-OAQYLSRUSA-N 499.036 5.214 0 40 JKAB CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)Cc1ccc(Cl)cc1 45890827 HVNURHHFAMZWBO-UHFFFAOYSA-N 460.597 5.499 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3ccsc3c2=O)c1 57488275 GUDVMPSIDNIVHQ-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB COCc1nccc([C@H]2CCCN(CC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)C2)n1 62592081 YVTBZOCCEALHLS-SFHVURJKSA-N 483.037 5.246 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)cc1 67216422 JBOUULNFDVBJKE-UHFFFAOYSA-N 471.991 5.230 0 40 JKAB COc1cc(/C=C2/C[C@@H](C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC 83312805 PDCDFNNJERUDRI-UWKDKTGGSA-N 461.558 6.108 0 40 JKAB CCOC(=O)C[C@H](NC(=O)CSc1nc2ccc(OCC)cc2s1)c1ccccc1Cl 95471390 BLJBYQJXRYGUHU-SFHVURJKSA-N 479.023 5.251 0 40 JKAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2ccccc2OCc2ccccc2)CCO1 96118014 ARLISIPPBWDTOG-JPYJTQIMSA-N 479.602 5.073 0 40 JKAB CC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 101317024 LPIIKOGITYMZCS-MPJJRAAHSA-N 477.582 5.819 0 40 JKAB Clc1ccc(Oc2cccc([C@H]3C=C(c4ccc(Br)cc4)Nc4ncnn43)c2)cc1 102067171 DEMJRHZJKOWJDK-JOCHJYFZSA-N 479.765 6.542 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)OCc1nnc(-c2ccc(Cl)cc2)o1 102418699 IJSKBPBSGVKDMN-RKOMNEFPSA-N 465.775 5.557 0 40 JKAB CCOc1ccccc1/N=c1/scc(-c2ccc(OC(F)F)cc2)n1Cc1ccc2c(c1)OCO2 102962835 PAPTUSLVPKPXAN-PBBVDAKRSA-N 496.535 6.226 0 40 JKAB COc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1Br 106680457 FKFTZOQVWCMKMK-DHDCSXOGSA-N 483.181 5.457 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1CCOc1ccccc1 106759222 INMPRYYCYBZBEE-KQWNVCNZSA-N 465.958 6.034 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Br)c1OCc1ccc(F)cc1 107043065 FIFHHHHQSVIIMM-UHFFFAOYSA-N 485.180 7.095 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccccc1 113964614 SNSGXQPPPWUBSE-DEOSSOPVSA-N 450.604 5.151 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 216379921 CGQCGMVGAPYYHC-QFIPXVFZSA-N 481.058 5.107 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 222702337 PLVJCHHCRPNCHG-QFIPXVFZSA-N 479.448 5.828 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccc(Cl)c(Cl)c2)c1 222755104 NFMHKJSQCXGLKH-HMAPJEAMSA-N 489.424 5.715 0 40 JKAB COc1cccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223027497 TYNPGQMZOXEJMT-KRWDZBQOSA-N 463.043 5.163 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1 223146798 WYOQKCJIBFCTPX-QZTJIDSGSA-N 477.468 5.263 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 223175416 LMVVGDDQTHAUQD-MHZLTWQESA-N 474.670 5.313 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 223313787 HNSUKTJMVAMXQS-VWLOTQADSA-N 499.051 5.489 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 223346362 HCZOXOTYHXBMGX-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 223358468 PUKSIXOMJALUDT-YWEHKCAJSA-N 456.630 5.401 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1C 223420558 UEJHQQVCAMOUMU-OAQYLSRUSA-N 450.604 5.069 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 223421535 YKQAILIKJSUYHP-QFIPXVFZSA-N 499.076 5.955 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1Cc1ccccc1 223457847 UJZCEWXQVFKKNS-CLJLJLNGSA-N 453.615 5.116 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 223599950 LJPSRESVHLZJMI-FQEVSTJZSA-N 465.059 5.485 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)ccc1C 223692708 ZUOVBLUZXHECFB-KCWPFWIISA-N 490.619 5.376 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 223809298 OUDYWSSJLZHUST-HXUWFJFHSA-N 469.384 5.235 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224032183 VJIMLHURZUTLIW-RPBOFIJWSA-N 499.548 5.254 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 224067575 CDSUKNODRJLXOL-HHHXNRCGSA-N 474.670 5.395 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(Cl)cc1 224111858 NGNMWYRCSKGRLR-SANMLTNESA-N 495.088 5.907 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1COc1ccccc1C(C)(C)C 224171951 SMQDKDQMXTZCAL-UHFFFAOYSA-N 453.966 6.486 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224282164 REAMKNYKWRFFFL-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1cccc2ccccc12 224308282 HVLKOFKBMFKREA-UHFFFAOYSA-N 480.608 6.007 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224791492 WJCYYZWWVSXBEO-FQEVSTJZSA-N 473.082 5.997 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 224807022 GSXJHADOCDICII-QFIPXVFZSA-N 499.479 5.945 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)c(OC)c1 224813513 ASXHQMYLBJPNEQ-LOSJGSFVSA-N 462.619 5.583 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224822278 HJVWMXILPMJNNN-UHFFFAOYSA-N 466.603 5.084 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1cc(Cl)ccc1O 224863757 DROQPNPNOQYWQL-ZEQRLZLVSA-N 476.989 5.417 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c1 224907266 VHXJYPHIUPXWCO-RPBOFIJWSA-N 458.562 5.506 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)c(C)c1 224955970 NTYDVIYAXLMZRP-UHFFFAOYSA-N 461.359 6.949 0 40 JKAB COc1ccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224969623 VXESXWUPMWNNPX-FQEVSTJZSA-N 487.040 5.374 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)ccc1NC(=O)C(C)(C)C 225093836 MCHYBGWSYXVQCJ-RPWUZVMVSA-N 491.661 5.634 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 225195445 XJGPLHBWBRYFBQ-OAQYLSRUSA-N 467.462 5.560 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(CC)cc1 225309529 AUKDXJHSXKKBNU-PMERELPUSA-N 484.684 6.046 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 225309776 QXBPOTOCZIOGCR-QFIPXVFZSA-N 497.488 5.569 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(CC)cc1 225337019 XPORJTDYPSVCKD-SSEXGKCCSA-N 484.684 6.046 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(F)cc1 225340503 NEAYMJKEWLGQKS-HHHXNRCGSA-N 476.592 5.069 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 225351129 QSULLRWQLJOKOH-IRXDYDNUSA-N 481.033 5.053 0 40 JKAB Oc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1 225377220 AQEXTSDWRRTJRB-WUFINQPMSA-N 496.636 6.076 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 225617308 GHHTVJIRKXBFFU-KSFYIVLOSA-N 499.479 6.088 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)c1 225644287 PWABKIBYKKDANK-NSOVKSMOSA-N 495.652 5.490 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)[C@H]2[C@H]([C@H]4CC[C@@H]2C4)[C@@H](c2ccccc2)N3)CC1 226283965 IOIZBKUMHAOUEQ-VTUBSKKRSA-N 493.651 5.954 0 40 JKAB COc1ccc(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)cc1O 257229339 FXSHOHKVJQBUHF-UHFFFAOYSA-N 488.628 5.111 0 40 JKAB O=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]([C@H](Nc2ccc(Cl)cc2)c2cccc(Cl)c2)C1 257258513 KUIHTTCGPQXCMA-UBFVSLLYSA-N 485.411 6.166 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc(-c5ccc(F)cc5)no4)C3)o2)c1 257279299 OFZDNWSOPYHWTE-LJQANCHMSA-N 461.493 5.088 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1C[C@H]1CCCO1 260919700 NBGCLNKSJFLVOH-ZPMCFJSWSA-N 484.419 5.256 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)c1nc([C@@H]2CCCN2Cc2ccccn2)n2ccccc12 306144726 ZNFFBJCMMLLOQY-QFIPXVFZSA-N 479.506 5.015 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(Br)c2)cc1 408555612 HJPFQMFOYALRCH-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB Cc1cc(Br)ccc1NCc1cccc(OCc2ccc(Cl)cc2Cl)c1 408605316 GGSFESZFDDULGQ-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3)cc2)cc1 408640125 HJNXLCUJNYLOLE-INIZCTEOSA-N 455.341 6.086 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)CCC(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1 408645491 KVVCXBWHDQGNHZ-UHFFFAOYSA-N 497.016 6.009 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1 408646421 OZAIUERXNVFVII-UHFFFAOYSA-N 465.336 6.313 0 40 JKAB COc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)cc1 408648687 YDMGBTCOUZCNJR-UHFFFAOYSA-N 496.357 5.101 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc4ccccc4c3)nn2-c2cc(Cl)ccc2C)cc1 408697536 KHKJYZCIRSXPBV-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408703808 HKIRNWRPHISRGV-HSZRJFAPSA-N 491.827 6.673 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(-c2ccc(-c3ccccc3)cc2)n(-c2ccccc2)n1 408727224 VEFCSAOSLRMSRJ-UHFFFAOYSA-N 484.386 7.765 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)O1 409002891 CCHRHXLXEWCYAH-MTJSOVHGSA-N 454.309 5.926 0 40 JKAB Cc1cccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1C 409024602 GASBCKOPBBLGBK-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2cccc(C(F)(F)F)c2)cc1 409112352 FZQBFAJARUMANK-UHFFFAOYSA-N 490.547 5.773 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4Cl)C3=O)cn(CC(N)=O)c12 409126017 AOBNNCRYLKNTJO-UWVJOHFNSA-N 488.396 5.232 0 40 JKAB Cc1cc(C)c(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c(C)c1 409143270 LLKJWUPWFOMKCI-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CCN1C(=O)S[C@H](Cc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C1=O 409161295 MQSSYTRAJMMVIO-QGZVFWFLSA-N 484.799 5.317 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)cc1 409169673 YCRINGSXZKLDJW-HHHXNRCGSA-N 473.403 7.668 0 40 JKAB COC(=O)COc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1 409169776 ZWPIYJBSRSDGJL-PMERELPUSA-N 492.575 5.913 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC(C)C 409187663 AKXMDCWKOFENTA-WOJGMQOQSA-N 496.810 6.529 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Oc1ccccc1/C=C1\N=C(c2ccccc2Cl)OC1=O 409188941 KWZUMHMSDVJASH-DRXPRRSGSA-N 464.304 5.957 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C1=O 409199130 BNXIJGDDNRZVNF-MOSHPQCFSA-N 489.977 5.307 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2c(Cl)cccc2Cl)cc1)c1ccccc1 409220512 AWYFMDHXNVEAJD-INIZCTEOSA-N 477.413 5.604 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccc(F)cc4)c(Cl)c3)C2=O)c1 409220747 FFZVIIBWQOTLTC-WSDLNYQXSA-N 485.342 6.113 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(OC)cc2)N[C@@H]1c1cccc(Br)c1 409332497 GCMWJNDSEVPBOI-HXUWFJFHSA-N 475.408 5.229 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 409359350 IWNNFNCZIRCYGI-UHFFFAOYSA-N 469.661 5.380 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C\c2c(C)n(C)c3ccccc23)C1=O 409362440 UUOIDYLVHPFNLK-JAIQZWGSSA-N 453.951 5.124 0 40 JKAB CC(C)c1noc(CCC(=O)N2CCCCCCCCN(C(=O)C3CC3)c3ccccc3C2)n1 643569604 LNNUYYKWSCJIHM-UHFFFAOYSA-N 466.626 5.252 0 40 JKAB CO[C@H](C(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)CN2Cc1ccccc1)c1ccccc1 2037834550 PFKWFPBHGQJHJL-KECVVUEUSA-N 476.567 5.169 0 40 JKAB COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)NC(C)=C2C(=O)Nc2ccccc2)cc1OC 623710 BGBOVUJFUGCQII-UHFFFAOYSA-N 483.568 5.216 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2ccccc2)cc1 649739 ZLHBTFKESWACNM-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB CCOC(=O)c1c(N)oc2c(-c3ccc(C)c(Cl)c3)c3c(C(=O)OCC)c(N)oc3cc12 719872 ZSWAHBHGUAMJBG-UHFFFAOYSA-N 456.882 5.326 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2-c2ccccc2)cc1 906742 UHLFAVZPVWRLCP-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1 1341736 XJPNJWDHCZTCMI-RUZDIDTESA-N 493.991 5.728 0 40 JKAB COc1cc(OC)cc(C(=O)N(Cc2ccccc2OC)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1 1366499 FTXVVPNTFGASAU-UHFFFAOYSA-N 486.568 5.013 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 1371376 ZYDQYZNMBJKIJX-JOCHJYFZSA-N 467.013 5.317 0 40 JKAB O=C(Nc1ccccc1Cl)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 1785715 VIVJKNULGGGVDB-UHFFFAOYSA-N 480.351 5.066 0 40 JKAB CCCCOc1cccc(-c2csc(NC(=O)[C@H](C)Oc3ccc4c(C)cc(=O)oc4c3)n2)c1 1786359 IAZCVEXSNJKOBZ-KRWDZBQOSA-N 478.570 5.810 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCCC4)c1 1835583 WOVQOQOJGYJZCU-UHFFFAOYSA-N 481.042 6.263 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C4CCCCC4)cc3)nc3ccccc23)cc1C 1848403 ZGIXJZXLHVAOBZ-UHFFFAOYSA-N 477.604 7.606 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc([C@@H](C)CC)ccc4o3)ccc2Cl)cc1 1858867 ZGJHGJMNELTGDN-OALUTQOASA-N 491.031 8.193 0 40 JKAB CC(C)COC(=O)COc1ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc2c1 1904875 YBHJLVQSWGTZTG-UHFFFAOYSA-N 454.828 5.710 0 40 JKAB COc1cc(-c2oc3ccccc3c(=O)c2OC(=O)c2cccs2)cc(Br)c1OC 1978927 GIHHNFNLUPMZKQ-UHFFFAOYSA-N 487.327 5.520 0 40 JKAB CCCCCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 2027945 XVZTXXSRWHBBCS-NBAFEDJBSA-N 465.549 5.430 0 40 JKAB O=C1C(c2ccccc2)(c2ccccc2)N(N(c2ccccc2)c2ccccc2)[C@@]12CCc1ccccc12 2077830 XIFODPRJHYZRQP-UUWRZZSWSA-N 492.622 7.410 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(Cl)cc12 2150776 IWXMEZKNVMNMCZ-FQEVSTJZSA-N 451.947 5.244 0 40 JKAB biogenic O=c1c2cc(-c3ccccc3)sc2nc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl 2181043 MFQQLBPLLVESDQ-UHFFFAOYSA-N 495.456 7.713 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4sc5ccccc5c4Cl)c3)nc2c1 2315446 VRLNVBVOYADQCA-UHFFFAOYSA-N 481.404 8.392 0 40 JKAB CC(C)CCSc1nnc2n(CCC(C)C)c3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3 2374800 KIIVTDRWRDKCIS-UHFFFAOYSA-N 478.706 6.500 0 40 JKAB COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccc(Cl)cc3)c2)c2ccccc12 2375758 MENCELWECPJRQA-UHFFFAOYSA-N 474.948 5.048 0 40 JKAB CCOc1ccccc1Oc1coc2cc(OCc3ccc(Cl)cc3Cl)ccc2c1=O 2406617 BVRAQZXVSGYYGV-UHFFFAOYSA-N 457.309 6.870 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccccc2F)cc1OC 2413612 NDWBFDGNJVAWCN-XMMPIXPASA-N 493.918 5.391 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccc(Cl)cc2)cc1 2446191 QAZAHCZHFJWSEW-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccc(O)cc2)N1Cc1ccc(F)cc1 2704604 XMXNZTIYVJVYQT-OAQYLSRUSA-N 480.289 5.146 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc(F)cc2)c1 2713455 QCEOALVWLKNYPL-UHFFFAOYSA-N 487.556 5.678 0 40 JKAB COc1ccc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2C(C)(C)C)c(OC)c1 2718631 LWMCQBKEQCUAEY-UHFFFAOYSA-N 460.983 5.988 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3n2)cc1OC 2726564 WGGSQXHYEBENTB-UHFFFAOYSA-N 474.513 5.197 0 40 JKAB O=S(=O)(CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1c(Cl)cccc1Cl 3128359 SZRRXALYPVAZRK-UHFFFAOYSA-N 476.208 6.010 0 40 JKAB Cc1ccc(C(=O)O)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 3279580 VCYLZDLWDVKDLS-UHFFFAOYSA-N 468.554 5.327 0 40 JKAB COc1cc(NC(=O)COc2ccc3c(=O)c(Oc4ccccc4F)coc3c2C)cc(OC)c1 3295292 ZYSVDHDFXVFLNA-UHFFFAOYSA-N 479.460 5.068 0 40 JKAB CCN(C(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccccc2)c1Cl)c1cccc2ccccc12 3312210 YHAOHJSPQACSFB-WUKNDPDISA-N 487.987 5.656 0 40 JKAB CCc1ccc(Nc2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)s2)cc1 3322374 YCCSYGIKXVEQHO-GFCCVEGCSA-N 469.661 5.559 0 40 JKAB CC[C@H](c1nnc(Sc2ncnc3sc4c(c23)CCCCC4)n1-c1ccc(OC)cc1)N(C)C 3438576 YPVBNFFMSCHZEI-LJQANCHMSA-N 494.690 5.713 0 40 JKAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccccc2)c1 3551450 GTTCIBVJZGTJLQ-UHFFFAOYSA-N 473.550 5.310 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H](c2ccccc2)N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 3615651 HOIACCORQBRKKG-YOUPSONNSA-N 456.542 5.390 0 40 JKAB COc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(F)cc4)c3c2N)cc1OC 8662725 WYWGENGPOOHIKT-UHFFFAOYSA-N 484.552 6.600 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2-c2ccccc2)c1C 8725880 WLCUPDLTPCBKOT-MRXNPFEDSA-N 450.589 5.507 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1ccc(OCc2ccccc2)cc1 8831845 VTRAOLSJFXEVKE-UHFFFAOYSA-N 450.563 7.103 0 40 JKAB CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc5c6c(oc5c5ccccc45)CCCC6)ccc1c23 8870443 KDYLXBDHTNYDPN-UHFFFAOYSA-N 482.561 6.009 0 40 JKAB COc1ccc([C@@H](CC(=O)OCC(=O)c2ccccc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 8873088 NMSHBHXEXAXRIF-RUZDIDTESA-N 473.569 5.280 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1 8901922 IOCIRLOXPZNLBG-UHFFFAOYSA-N 477.992 5.342 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccc(C)cc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC(C)C)cc1 8964535 IATSHFOEJZZTBD-HKBQPEDESA-N 487.684 7.530 0 40 JKAB biogenic Cc1ccc([C@@H](CCNC(=O)C[C@@H](c2ccccc2)[C@@H]2CCOCC2(C)C)c2ccco2)cc1 9008304 DYVFNSJWOYKOKU-PVHODMMVSA-N 459.630 6.463 0 40 JKAB C[C@@H]1C[C@H](N(C(=O)/C=C/c2ccccc2)c2ccccc2)c2ccccc2N1C(=O)/C=C/c1ccccc1 9034181 VSAWJOXPMYNXRQ-IWIFENRYSA-N 498.626 7.313 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3c(c2)nc(CCn2nc(C)cc2C)n3C)c1 9059506 CPFTZMAJHRPGLL-UHFFFAOYSA-N 459.594 5.079 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(CC)cc4)cc3n2)cc1 9142427 OSKFJVHLRXYMFN-UHFFFAOYSA-N 457.603 5.452 0 40 JKAB O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1Cl)c1ccc2c(c1)OCO2 9175780 SROUYCWZORLBNS-UHFFFAOYSA-N 458.695 5.315 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CSc3nnc(C4CC4)n3-c3ccccc3)cs2)cc1 9207111 MFCLLAMRGFDGEA-UHFFFAOYSA-N 475.643 6.141 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccccc1F)N(c1nc2ccc(F)cc2s1)C3=O 9242758 NLEYCGPZNRMVBD-OAQYLSRUSA-N 460.461 5.739 0 40 JKAB COc1cccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[C@H](C)C3)c1OC 9274457 SXQIOFOJAOYIIV-AWEZNQCLSA-N 464.612 6.419 0 40 JKAB Cc1ccc2nc(Nc3cccc(C(=O)Nc4cccc(Cl)c4)c3)nc(-c3ccccc3)c2c1 9367159 GWTXLOZXEOZUIA-UHFFFAOYSA-N 464.956 7.255 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](Sc2nncs2)c2ccccc2)sc2c1CC[C@H](C)C2 9582735 HNZKOCDTTSBUTE-SCLBCKFNSA-N 473.645 5.373 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 9660000 KNJFSORZBNSTBS-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nnc(-c3ccccc3Cl)n2N)cs1 9669630 FGXZQIWHRXUZQB-UHFFFAOYSA-N 485.038 5.363 0 40 JKAB CCCc1sc(NC(=O)c2ccc(Cl)c(Cl)c2)nc1-c1ccc(Cl)cc1Cl 9730673 KMDBWDBSZWTIQZ-UHFFFAOYSA-N 460.213 7.629 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1 9750055 OEHUQTQJKLKETL-UHFFFAOYSA-N 496.013 5.945 0 40 JKAB CCC(=O)N1N=C(c2cccc(OC)c2)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1 10434549 PQNDGGZLYKJWSR-QHCPKHFHSA-N 456.571 5.697 0 40 JKAB Cc1ccccc1N1C[C@@H](c2nc3ccccc3n2CC(=O)N(CC(C)C)CC(C)C)CC1=O 12062055 ZSCYYJNBVZTJDK-QFIPXVFZSA-N 460.622 5.006 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1 12137081 WWUKQGSFNQJGKF-NRFANRHFSA-N 465.553 6.397 0 40 JKAB CCCCc1cc(=O)oc2cc(C)c3c(c12)O[C@H](c1ccc(OC)c(OC)c1OC)CC3=O 12296617 RLLRBTGQYHYMIO-IBGZPJMESA-N 452.503 5.176 0 40 JKAB biogenic CC[C@H](C)c1ccc(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12483506 UOMJCRYYBPFNCO-PZGXJGMVSA-N 488.697 7.028 0 40 JKAB COc1ccccc1N(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)s1 12492128 MIZOTUZOUOFDJD-LJQANCHMSA-N 454.514 5.151 0 40 JKAB Cc1cc(C)c2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)c(Cl)nc2c1 12493766 SVJWNLALMHJCAN-UHFFFAOYSA-N 465.018 5.939 0 40 JKAB CN1CCN([P@@](/C=C2\N(C)c3ccccc3C2(C)C)(=Nc2ccc(F)cc2)c2ccccc2)CC1 12524303 QCYRLUWFZOMGLO-OLCWKRMESA-N 488.591 6.415 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(C)Cc2ccc(C(C)(C)C)cc2)sc2c1CC[C@H](C)C2 12548989 XYOGHGRYZQUEPF-ZWKOTPCHSA-N 470.679 5.806 0 40 JKAB CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccs5)CC[C@]4(C)[C@@H]3CC[C@]12C 12662840 XLWMRUYWHMZZTI-MWRFXMCZSA-N 482.690 5.905 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)NC3CCCCC3)cc2c1 12707158 DWPZJNCZVLPXPF-UHFFFAOYSA-N 451.998 5.788 0 40 JKAB CCN(CC)CCCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cc2F)nc2ccccc2c1=O 12777055 NLKZJYUPLLJQMR-MRXNPFEDSA-N 491.032 5.040 0 40 JKAB CC(=O)N(c1nc(CSc2nnnn2C2CCCCC2)cs1)c1c(C)cc(C)cc1Cl 12800557 OOSHAQCAGKWOAA-UHFFFAOYSA-N 477.059 5.882 0 40 JKAB COc1cccc(N2C(=O)N3C[C@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 12878277 OAMOKBZIAFMOAB-PIKZIKFNSA-N 467.525 5.015 0 40 JKAB biogenic COc1cc2c(c3oc(=O)c(CCC(=O)Nc4ccc5[nH]ccc5c4)c(C)c13)CCC(C)(C)O2 12898358 ZOTBQSCOIQRCRV-UHFFFAOYSA-N 460.530 5.266 0 40 JKAB biogenic O=C(N[C@H]1CCSc2ccccc21)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 13108930 FDHPWXHVWSWSFG-FQEVSTJZSA-N 480.515 5.920 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2cc(Cl)ccc2Cl)sc2c1CC[C@@H](C)C2 13134029 PNRCFUIDYLIEMJ-NEPJUHHUSA-N 472.459 6.476 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494416 OVTFYJDXFFRILM-HSZRJFAPSA-N 458.610 5.040 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1Cl)Cc1cc2cc(C)ccc2[nH]c1=O 13494435 BKKZUUIMACZVQH-QHCPKHFHSA-N 479.028 5.385 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499584 HYLCCVUGQJLANQ-MHZLTWQESA-N 496.615 5.316 0 40 JKAB Cc1nn(Cc2ccccc2F)c(C)c1NC(=S)N(Cc1ccccc1)Cc1ccccc1 13960544 VQOWMUXENSXZJK-UHFFFAOYSA-N 458.606 6.087 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1 14270567 YFPJYRHZTWSMQF-MDWZMJQESA-N 462.962 5.418 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccccc5)cc4)cc3n2)c(C)c1 14278558 IULFDWCLMOPTKZ-UHFFFAOYSA-N 489.623 6.803 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)Cc3cccc4ccccc34)c2)c1C 14405437 HODINDBQQWHRRH-UHFFFAOYSA-N 454.574 5.887 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2C[C@H](C)N(C(=O)C(C)C)c3ccccc32)cc1 14607270 CDLDUTSPDXFZBO-HFZDXXHNSA-N 462.615 5.713 0 40 JKAB COc1cccc(C(=O)c2oc3ccc(NC(=O)c4ccc(Br)cc4)cc3c2C)c1 15390606 PDKQMCGWUSGPIG-UHFFFAOYSA-N 464.315 5.996 0 40 JKAB biogenic COc1ccc(C(=O)c2oc3ccc(NC(=O)c4ccccc4Br)cc3c2C)cc1OC 15729540 HOCMAIOCWIXFRN-UHFFFAOYSA-N 494.341 6.004 0 40 JKAB biogenic O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Oc1ccc(-c2ccccc2)cc1 16043976 PTCYNFMHIARZBA-UHFFFAOYSA-N 491.996 5.804 0 40 JKAB Cc1cc(NC(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)ccc1Br 17248447 OOGBHICQZGPTPA-UHFFFAOYSA-N 451.390 5.014 0 40 JKAB Cc1c(C(C)C)c2ccccc2n1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19823386 UIQMDSAJONBAFS-UHFFFAOYSA-N 465.641 6.007 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1)c1ccccc1 20037988 CALHCPGPUCQRBD-HHHXNRCGSA-N 470.594 5.340 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20110385 RTARZARZOMDXSB-RUZDIDTESA-N 450.604 5.075 0 40 JKAB COc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccc(C)cc3)c2c1 20382446 JQFIKMQBESTRJQ-UHFFFAOYSA-N 452.963 5.650 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4cc(Br)ccc4OC)ccc3o2)cc1OC 20411961 ZAMUIDABTLQDRF-UHFFFAOYSA-N 483.318 5.535 0 40 JKAB CC[C@@H](c1nc2ccccc2c(=O)n1-c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 20581195 YTIXFXIORALFNF-MHZLTWQESA-N 485.543 5.800 0 40 JKAB Cc1cccc(NC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@H](c4ccccc4)C(=O)N23)c1 21937438 DGUZGNMLWMZNFH-VGOFRKELSA-N 454.555 5.087 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cccnc1Nc1ccc(OC(F)(F)F)cc1 22072355 YUKHNRQZVMDKOV-UHFFFAOYSA-N 452.230 5.739 0 40 JKAB CCOc1cccc(CNn2c(-c3ccccc3OC)n[nH]c2=S)c1OCc1ccccc1 22111467 PMPXECMUXAMLDH-UHFFFAOYSA-N 462.575 5.338 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2cccc(Cl)c2C)cc1 22277859 OUDZHHFYEYVBFX-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1 22531269 KTYPRWVLIAVJSI-INIZCTEOSA-N 450.991 7.148 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1C 22537789 IZMIXGQEXFEWSP-QHCPKHFHSA-N 490.669 5.563 0 40 JKAB COc1ccc(-c2nn(Cc3ccccc3F)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 22570063 RJBLAPXYVXMZOU-UHFFFAOYSA-N 462.521 5.747 0 40 JKAB COC(=O)c1c(NC(=O)[C@@H](C)Sc2ccc(N)cc2)sc2c1CC[C@@H](c1ccccc1)C2 22578123 RFKORYAKIOCJAL-NVXWUHKLSA-N 466.628 5.509 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cccc(C)c2OC)cc1 22708017 HKRFHKRMWJJUFN-UHFFFAOYSA-N 472.368 6.334 0 40 JKAB CC(C)c1ccccc1-n1c(-c2cccnc2)nn(CN2CCN(Cc3ccccc3)CC2)c1=S 22924091 QCDAMPRNOCNSGI-UHFFFAOYSA-N 484.673 5.364 0 40 JKAB Cc1ccc2nc(NC(=O)CCc3csc4nc(-c5ccc(Cl)cc5)cn34)sc2c1 23234893 KKMMFWXBGVFHEZ-UHFFFAOYSA-N 452.992 6.206 0 40 JKAB Cc1ccc(Nc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1Cl 24203592 ZIDRJITYEGHRCG-UHFFFAOYSA-N 450.995 5.896 0 40 JKAB CC(C)c1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN2C[C@@H](C)O[C@H](C)C2)c1=S 25460835 NKLDIZVPOQJAGD-IAGOWNOFSA-N 491.488 6.567 0 40 JKAB Cc1ccc(OCCn2c(C)c(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)c(C)c1 26675954 QVUHXJMNLGGMDY-PKAZHMFMSA-N 479.605 5.416 0 40 JKAB COc1ccc(CN(C(=O)c2sc3cc(C)ccc3c2Cl)c2ccccn2)cc1OC 27581144 RIYRITWWPKHEHY-UHFFFAOYSA-N 452.963 6.122 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1 27836266 RXUNGNIGFFKTDH-UHFFFAOYSA-N 481.577 6.400 0 40 JKAB COc1cccc(N2CCN(C(=O)c3cc4c(C)nn(Cc5ccc(Cl)cc5)c4s3)CC2)c1 31357895 QXJMNFDWZRKUJI-UHFFFAOYSA-N 481.021 5.079 0 40 JKAB CC(C)Cc1csc2c1c1nc(-c3ccncc3)nn1c(=O)n2Cc1ccc(Br)cc1 31819139 LWNMEDCJUXYCCU-UHFFFAOYSA-N 494.418 5.177 0 40 JKAB CCOc1cc([C@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2Cc2ccccc2)ccc1O 32593844 BGYHKUUXKPDKKZ-SANMLTNESA-N 453.542 5.245 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)c(C)o2)cc1 32984693 MRURHTURGCDVKW-UHFFFAOYSA-N 455.539 5.650 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(OC)cc3)cc(OCC(=O)Nc3ccc(OC)cc3)c2c1 33256558 JIGFOAVVMYHWPZ-UHFFFAOYSA-N 486.524 5.113 0 40 JKAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 38772162 NVPXZLMDTNVZJB-QGZVFWFLSA-N 480.973 5.700 0 40 JKAB O=C(Nc1ccc(Sc2nncs2)cc1)c1nc(-c2cccs2)n(-c2ccccc2)n1 40150915 ZVDCKXUZOSOFMA-UHFFFAOYSA-N 462.585 5.251 0 40 JKAB CCOC(=O)c1cc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)ccc1Cl 44904645 SBGUNSGTIDNSMT-UHFFFAOYSA-N 468.775 5.594 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 57316205 FSFJLRBNIPDSLF-UHFFFAOYSA-N 487.781 6.151 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1 57489257 RIDNVOPHDSCMGC-UHFFFAOYSA-N 457.527 5.019 0 40 JKAB COc1ccc(Br)c(C(=O)N[C@H](Cn2cnc3ccccc32)c2ccc(F)cc2)c1 59019521 YVVKACIBAJKEIW-OAQYLSRUSA-N 468.326 5.118 0 40 JKAB S=C(NCCc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Cl)o1 62637611 IROQGGCMEOOOTJ-LJQANCHMSA-N 488.838 5.964 0 40 JKAB O=C(OCC1c2ccccc2-c2ccccc21)c1ccccc1C(F)(F)[C@@](F)(C(=O)O)N(F)F 64220150 YTJJKNGRJYYMGQ-XMMPIXPASA-N 477.385 5.569 0 40 JKAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3ccccc3Cl)c(=O)c12 67260348 RYLNWZDCJCFPGM-UHFFFAOYSA-N 469.353 5.839 0 40 JKAB Cc1cc(C)n(-c2ccc(CNC(=O)c3c(C)nn(-c4ccccc4)c3Cl)c(C(F)(F)F)c2)n1 68774676 HUABLTAINMXMJG-UHFFFAOYSA-N 487.913 5.585 0 40 JKAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 69740033 DAGUCLUFVBYYHG-UHFFFAOYSA-N 478.357 5.005 0 40 JKAB c1ccc2c(c1)C1C3=C4C5c6ccccc6C(c6ccccc65)[C@@H]4[C@H]4CCCC[C@@H]4[C@H]3C2c2ccccc21 71782677 RRBWENYMZIHSCD-PIUFVZGZSA-N 488.674 8.917 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@H]2CCCN2C(=O)OCc2ccccc2)cn1)C1CCCC1 72215558 PFTJCIHHZQJTCH-HSZRJFAPSA-N 465.594 6.239 0 40 JKAB COc1ccc(Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)cc1F 72328625 PIIUOBJFHSQYQO-UHFFFAOYSA-N 465.887 5.388 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NC[C@H]4CCCN5CCCC[C@H]45)c(C)c3cc2c1C 96343537 CRQJLYHMKYQRQL-HYBUGGRVSA-N 464.606 5.086 0 40 JKAB CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101181269 BTIOOIGGHNJAGI-FKBYEOEOSA-N 450.947 5.113 0 40 JKAB C[C@H](NP(=O)(/C=C(\Cl)c1ccccc1)/C=C(/Cl)c1ccccc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103441319 GZELMMQFHZYUJO-GFNCCABBSA-N 460.385 8.154 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@H](c3ccc(Cl)cc3)C2=C(O)C1 104140876 SDSMQJXMLTXQSF-MUUNZHRXSA-N 471.000 7.375 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1CCOc1ccccc1 106766439 PDXJUXHPHQTOMZ-KQWNVCNZSA-N 465.958 6.034 0 40 JKAB Fc1ccc(Cl)c([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)c1 106937347 TUVCAQYURZFPFX-IRLDBZIGSA-N 457.730 6.484 0 40 JKAB Fc1ccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1Cl 107042870 VGJYUSUWQFECRC-UHFFFAOYSA-N 489.599 7.740 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O 108046944 BLIKXAAEOQOZDM-XKZIYDEJSA-N 482.508 5.582 0 40 JKAB CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 108177703 BCEFHQWVCXRPDN-CYBMUJFWSA-N 463.390 5.071 0 40 JKAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)N[C@H](C)c2ccc(F)cc2)nnc1-c1cccnc1 108831122 YZBYTNCSCMRWOZ-FVJLSDCUSA-N 453.587 5.200 0 40 JKAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CCC)C(=O)O)C2=O)cc1OCC 110708333 OCUQJMZHAGSDOP-YQPBSLOJSA-N 493.691 6.279 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(c5ccccc5Cl)=CC[C@]4(C)[C@H]3CC[C@@]21C 118914728 BQBVZUDGVJUZTI-WKGVMIBLSA-N 481.208 10.455 0 40 JKAB O=C(Cc1ccccc1)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 199405337 PWZHMULBBDFSSQ-UHFFFAOYSA-N 466.372 5.692 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3cccc(OCc4ccc(Cl)cc4Cl)c3)C2=O)c1 214622592 OGEBNKGJRMGSLB-FSJBWODESA-N 484.404 7.117 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222581030 FROUVBQNMIPXQU-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 222706277 UBSRMNUWVSYKOL-OAQYLSRUSA-N 467.462 5.559 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 222746610 LZPNOBJQHSMUKX-HHHXNRCGSA-N 495.038 5.824 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 222748550 HRCQGLIULUSADE-NRFANRHFSA-N 493.431 5.029 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 222787784 LVEHVCMWLGGPCN-HNNXBMFYSA-N 485.452 5.698 0 40 JKAB O=C(NCCc1ccccc1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223063466 ANXADESREBNPHV-SSEXGKCCSA-N 476.620 5.228 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1 223204114 ZIKYQXYPDSNFMP-MSOLQXFVSA-N 477.468 5.014 0 40 JKAB COc1ccc(CN(C(=O)C(C)C)[C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1 223272324 LDUVQXUDHLWSDZ-SANMLTNESA-N 479.020 5.261 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 223325973 SSFWRRSCIXEKDA-FQEVSTJZSA-N 451.394 5.049 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223355687 TYZVHKJOBJLAGK-VXKWHMMOSA-N 468.504 5.657 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 223587574 NKFPKDHAFVNEND-QFIPXVFZSA-N 477.070 5.304 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)NCCOc2ccccc2C(C)(C)C)c(Br)c1 223704359 OYVRMTDFXSJMBT-UHFFFAOYSA-N 462.428 5.618 0 40 JKAB CCOc1ccccc1N(Cc1ccc(C(=O)NCc2cc(CC)ccc2CC)cc1)S(C)(=O)=O 223781966 INMMQYOKAXORGC-UHFFFAOYSA-N 494.657 5.106 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 223827717 UHTCOFUDNKGSDY-LOSJGSFVSA-N 458.562 5.587 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 223852434 GSFGYGIXXIYBSL-NRFANRHFSA-N 485.839 5.749 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223976197 XPQMDJHUFQBLEY-CQSZACIVSA-N 486.237 5.242 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 223979578 XKDQBLNXHJKXQO-QGZVFWFLSA-N 479.473 5.952 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 224154707 AOABGAOCSBPKPC-GOSISDBHSA-N 491.495 5.323 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 224183469 DFVKGQGEECBNBO-NDEPHWFRSA-N 494.635 5.773 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 224241780 VEFWQVMKNKQOAC-VWLOTQADSA-N 499.438 5.539 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224264676 IJOKVYHYFZSXMV-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1C 224281313 ORTHMYGOJQAWGE-JWQCQUIFSA-N 469.566 5.834 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)o1 224287976 RSAMFUYAGFKODR-FTJBHMTQSA-N 483.593 5.922 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 224314009 BDMOFAFTRFMVDP-HHHXNRCGSA-N 460.593 5.233 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 224479640 XTULUMXLCUQHRL-HXUWFJFHSA-N 453.435 5.419 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C2CCCC2)N1c1ccc(Oc2ccccc2)cc1 224632842 CAYMUIFKITWEJN-VSGBNLITSA-N 480.637 6.968 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCCC1 224698225 KEYRLHOVUCANNX-FQEVSTJZSA-N 456.627 5.234 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224738881 SWPWTGICAIVTHJ-SANMLTNESA-N 495.088 5.987 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)ccc1F 224911095 SSLIDHPDSSJIBT-RPWUZVMVSA-N 473.529 5.664 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cc(C)cc(C)c1 224911248 IXQROCQOMZIBOL-RUZDIDTESA-N 470.679 5.125 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccn(C(C)C)c3)cc2Cl)CC1 224979233 HKYBXIBUACPNHK-IZZNHLLZSA-N 494.108 6.531 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NC2CCCCC2)cc1 225153684 LHMSYFSBHZZEMT-AREMUKBSSA-N 469.069 6.091 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225159297 RKMVTMQSUYQGKZ-DLBZAZTESA-N 451.394 5.013 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225301197 KQQLHTHQXYOFRE-SJORKVTESA-N 499.866 6.138 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 225334996 MAWAFMMFBTUHIX-ZWKOTPCHSA-N 487.427 5.857 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(C3CCCCC3)c2)N1c1ccc(OC2CCCC2)cc1 225382237 RILQXIMWPCOVDZ-WUFINQPMSA-N 486.685 6.887 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225609423 BFZQCIZDCXNKEA-FQEVSTJZSA-N 497.466 6.457 0 40 JKAB COc1ccc(-c2nnc(NC(=O)COc3ccc(C(C)C)cc3Br)s2)cc1 225618435 YIRMUGRJFLERKC-UHFFFAOYSA-N 462.369 5.117 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)c1 225652264 KWOHVEOIGLWLJP-SVBPBHIXSA-N 499.615 5.321 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 225697222 BLYYVTDEDYNSMM-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(Cc4ccccc4OCC(=O)O)CC3)[C@H](C)O[C@H]21 257215631 CQYNMEBBJOKNCV-NDIWIEOSSA-N 495.616 5.078 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(-c3ccccc3)c2OCC(=O)O)C1 257306180 STFBTTWNWVFPCG-BXTSTYNKSA-N 493.987 5.958 0 40 JKAB CC(C)CCC[C@@]1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3C[C@H]21 257320337 VWIOHWQLVFPGKQ-LISMQXGQSA-N 459.627 6.073 0 40 JKAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257329860 XLUWYFYUCPXRGX-OAQYLSRUSA-N 462.550 5.599 0 40 JKAB CC[C@@H](NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260949479 XGGGVTXRQDYETG-OYHNWAKOSA-N 483.461 5.294 0 40 JKAB CCc1ccc(N(CC(=O)NCCSCc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 408545783 ADOBGDLOPRYHGW-UHFFFAOYSA-N 496.698 5.111 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)NCC(C)C 408592352 LEXBURKMWFAPDP-UHFFFAOYSA-N 472.994 5.627 0 40 JKAB CCc1nc(S/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)O)n[nH]1 408631546 KEZFLVBUPADBNN-MFOYZWKCSA-N 450.347 5.471 0 40 JKAB CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)c2ccccc12 408633555 NVVAWQAVDOIKPI-JCMHNJIXSA-N 479.989 6.388 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408642284 MRTOQZWNRVEBHU-JTQLQIEISA-N 476.585 5.709 0 40 JKAB O=C(COC(=O)CCCC(=O)Nc1cccc2ccccc12)Nc1cc(Cl)ccc1Cl 408644816 HNROWKYJWVWJIZ-UHFFFAOYSA-N 459.329 5.437 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)c1 408647677 UIQNFBHEZRUXEV-UHFFFAOYSA-N 488.584 6.003 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c(Cl)c1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408650510 FTKFDUFRLIHWQD-TUUBTQOTSA-N 489.185 6.091 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3cccc(C)c3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408693817 FGRJFJRIDCSXMM-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3cc(Cl)ccc3C)n2)cc1 408695316 PWBPRUUECUFPAG-UHFFFAOYSA-N 450.901 5.686 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(C)cc2)cc1 408699482 ULKSMFFASHDHGT-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1C 408705892 PSEOYDQEJNTUMF-UHFFFAOYSA-N 460.555 5.275 0 40 JKAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)CC(c1ccccc1)c1ccccc1 408714144 JQTBWDBTBVOPMX-UHFFFAOYSA-N 453.586 6.215 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)c1 408749122 DPUXBTIPYQYWBL-HDICACEKSA-N 465.600 5.015 0 40 JKAB CCOc1cc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)ccc1OC(=O)Cc1ccccc1 408844720 PEVRGGASNCOOEX-AYRCYQIZSA-N 453.494 5.243 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4Cl)c(OCC)c3)C(=O)O2)cc1 409009180 YPLZKONGTIMXDP-JCMHNJIXSA-N 491.927 5.701 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)Cc2cccc(C)c2)cc1 409065794 UEZGGAALIJCZEQ-UHFFFAOYSA-N 491.440 5.118 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccc(Cl)cc2)cc1 409094962 GPPIZXMDAMIGQY-UHFFFAOYSA-N 479.005 5.395 0 40 JKAB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)c2ccccc21 409121088 XYJQITHTRXRYOT-MOSHPQCFSA-N 452.323 6.074 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1)c1ccccc1 409124226 AOOMGAZFHDDBBC-NBHLSZMOSA-N 480.995 7.010 0 40 JKAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2C)c1 409133107 ZNIAOCWMVWOXLI-HXUWFJFHSA-N 497.709 5.201 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1CCCc1ccccc1 409137191 UMLOKBLRQZEXLA-JJIBRWJFSA-N 463.986 6.588 0 40 JKAB O=C(O)c1cccc(COc2ccc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2Cl)c1 409149123 XTPACONKPIJZOL-LPYMAVHISA-N 485.989 6.234 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2cccc(C(F)(F)F)c2)cc1 409174033 QDCPKCQVZNZTSG-MHZLTWQESA-N 472.510 7.380 0 40 JKAB O=C(COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1Cl)Nc1ccccc1Cl 409376053 SWCNFCGIFXXSKI-UHFFFAOYSA-N 493.390 7.415 0 40 JKAB O=C(CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1)Nc1ccccc1 409412062 QQIJEKIYJKJUBR-UHFFFAOYSA-N 481.375 5.133 0 40 JKAB COc1ccc(C)cc1CC(=O)N1CCC[C@]2(CCCCCOc3ccc(Cl)cc3C(=O)NC2)C1 643559212 QSVXCAFMRWDNCL-NDEPHWFRSA-N 499.051 5.191 0 40 JKAB O=C1NC[C@@]2(CCCCCCOc3ccccc31)CCCN(C(=O)COc1ccc(Cl)cc1)C2 643562717 MSTZWVMDCSJTCS-HHHXNRCGSA-N 485.024 5.101 0 40 JKAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)c1ccccc1F)CC2 643565065 RRCXZLQUQPHCFB-UHFFFAOYSA-N 466.597 5.092 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)n1-c1ccccc1 649477 VGNQIHQOHDGKTJ-SFHVURJKSA-N 472.570 5.265 0 40 JKAB COc1cc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)cc(OC)c1OC 890892 DGDYUJJKFLYRDF-UHFFFAOYSA-N 497.470 5.058 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(Cl)c2)o1 1333610 FYIGNSXMGOLMEX-HSZRJFAPSA-N 456.995 5.679 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2 1333807 MDLODJPGYUXICW-SANMLTNESA-N 494.588 5.034 0 40 JKAB COc1ccc(CN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1 1341737 RHCCMGHUYGFQMG-VWLOTQADSA-N 480.992 5.774 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cc1ccsc1 1364917 WFAOBWOLCINEHK-XMMPIXPASA-N 454.567 5.242 0 40 JKAB c1ccc(OCCSc2nc(SCCOc3ccccc3)c3c4c(sc3n2)CCCC4)cc1 1792394 AEGHTDKOQRAZPQ-UHFFFAOYSA-N 494.707 6.912 0 40 JKAB CC[C@H](COC(=O)Nc1ccc(Cl)cc1)N1C(=O)CS[C@@H]1c1ccc(Cl)cc1Cl 2067007 CRDGHSMIXSOPJZ-DNVCBOLYSA-N 473.809 6.248 0 40 JKAB COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccc(OC)c1OC 2102103 DLCSCWGWFHWQBU-UHFFFAOYSA-N 476.348 5.234 0 40 JKAB C[C@@H]1CCc2c(sc3ncnc(Sc4nnc(-c5ccc(Cl)cc5)n4-c4ccccc4)c23)C1 2180894 DWDOFYGKVAQLCO-OAHLLOKOSA-N 490.057 6.868 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2181977 GJNGZYSHUKHORS-UHFFFAOYSA-N 485.480 7.287 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Cl)cc1Cl 2239149 POKZHCQXNPREEI-UHFFFAOYSA-N 479.414 5.609 0 40 JKAB CCOc1ccc(NC(=O)c2c(N)n(-c3ccc(C)c(C)c3)c3nc4ccccc4nc23)cc1 2339255 GHSPHMVBSRVWOY-UHFFFAOYSA-N 451.530 5.424 0 40 JKAB CC(C)O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1Cl 2384807 XAISXSZMODIHSQ-XJFCNFDWSA-N 477.372 7.199 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)c3ccc(C)cc3)nc3ccccc3c2=O)cc1OC 2619334 DLMCYMWVJQZQRQ-QGZVFWFLSA-N 460.555 5.075 0 40 JKAB COC(=O)c1c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)sc2c1CCCCCC2 2744702 SJJFGIQZFOSORP-UHFFFAOYSA-N 493.412 6.716 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)sc(C)c1C 2755329 KNVJOVGHPNPAIJ-UHFFFAOYSA-N 472.610 6.917 0 40 JKAB CC[C@H](Sc1nc(Nc2ccc(F)c(F)c2)c2ccccc2n1)C(=O)Nc1ccc2c(c1)OCO2 2949040 RRDBYIXLYCHKPY-QFIPXVFZSA-N 494.523 5.890 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2OC[C@H]2CC=CCC2)sc2c1CCCC2 3196017 NULLFAWTGIBIMK-KRWDZBQOSA-N 463.603 6.226 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3224182 GORNDWPWMZZTQX-UHFFFAOYSA-N 463.843 5.601 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)Nc1ccc(Br)cc1F 3224883 HKNNBFGCHWSVKU-UHFFFAOYSA-N 467.678 5.001 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)N(C)Cc2ccccc2)nnc1-c1ccncc1 3228848 RYFFRNYJUZOTIH-UHFFFAOYSA-N 463.994 5.042 0 40 JKAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1ccc(C(F)(F)F)cc1 3246873 YWBNJJXWJDLQBO-MDWZMJQESA-N 497.498 5.815 0 40 JKAB Cc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2c3c(sc2n1)CCC3 3267291 GIYGODXIVMQRLI-UHFFFAOYSA-N 457.930 5.891 0 40 JKAB COc1cc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)ccc1OCc1ccccc1 3284895 RDRBRWKFKKPXSA-UHFFFAOYSA-N 473.497 5.384 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCCOc2ccc(Cl)cc2)nnc1-c1ccncc1 3290604 FZXAUOQRHYYDHL-UHFFFAOYSA-N 457.386 6.116 0 40 JKAB Fc1ccccc1-c1nnc(SCCOc2ccc(Br)cc2)n1C1CCCCC1 3294003 LXWYQJVXTJMACJ-UHFFFAOYSA-N 476.415 6.523 0 40 JKAB CCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)s1 3343562 QUBJIDSGWUNDKJ-CQSZACIVSA-N 483.644 5.923 0 40 JKAB Cc1ccc(Cn2nc(C)c3cc(C(=O)OCc4c(C)cc(C(C)(C)C)cc4C)sc32)cc1 3447874 PLGVQOUJDDYYDL-UHFFFAOYSA-N 460.643 7.034 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)c(Cl)c1 4121929 PYFQQPGIXNLWQY-UHFFFAOYSA-N 474.413 5.578 0 40 JKAB CCCCCCOC(=O)CCCCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 4133689 GGLPRZAWNPLQJN-PAIGMYNKSA-N 473.613 5.563 0 40 JKAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCC(Cc4ccccc4)CC3)cc2c1 6198178 PNVUNFOWQRZLQB-HHHXNRCGSA-N 498.675 5.266 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3ncnc4scc(-c5ccccc5)c34)sc2c1 6631239 OHCLWIVNHALOTH-UHFFFAOYSA-N 478.624 6.098 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccccc3)cc12 8589803 VFZQNBOZXHVIPN-UHFFFAOYSA-N 479.510 5.312 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 8645048 MURXEDCGVYLYSX-NDEPHWFRSA-N 457.574 5.492 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cccs2)c2ccc3c(c2)OCO3)c1 8829195 PZFZUIIRPRVKNF-RUZDIDTESA-N 492.597 5.322 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc2ccccc2c1 8831015 MSDZTKNSQCCKIC-UHFFFAOYSA-N 453.523 5.783 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1ccc(C(C)C)cc1 8831993 CEECTGYOVFLZOG-UHFFFAOYSA-N 458.558 6.768 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)NCc4ccc(F)cc4)nn3)s2)cc1 8875786 UBWKPHOEHLLKBZ-UHFFFAOYSA-N 480.590 5.132 0 40 JKAB COc1cc2c(cc1/C=C/C(=O)N(Cc1ccc(OC)c(OC)c1)Cc1cccs1)O[C@H](C)C2 8880166 AECUDWWDTCTGCE-XSFOEPMVSA-N 479.598 5.340 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(Cl)c4)o2)N3)C1 8919576 LRJMSUYGPLVQBV-QRQCRPRQSA-N 455.023 7.632 0 40 JKAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(C)c(Cl)c4)o2)N3)C1 8921169 ASPPTLMBFJKAGS-FQEVSTJZSA-N 471.966 5.913 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)CCCCCNC(=O)OC(C)(C)C)ccc12 9034113 UTRODXVITUCHRX-UHFFFAOYSA-N 493.600 5.991 0 40 JKAB biogenic COc1ccc(CSc2ncnc3c2sc2nc(-c4ccccc4)c4c(c23)CCC4)cc1 9066631 LDDGXTYCQWSDAR-UHFFFAOYSA-N 455.608 6.696 0 40 JKAB Clc1ccc2nc(N3N=C(c4cccs4)C[C@H]3c3cccs3)nc(-c3ccccc3)c2c1 9076034 LHPFFTQBHJBUNJ-NRFANRHFSA-N 473.026 7.429 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 9119317 KCNPSZPTSJMQGS-SFHVURJKSA-N 486.609 5.018 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(F)cc3)sc2c1 9187021 WWUWKARQCSRVLW-HSZRJFAPSA-N 470.525 6.415 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccccc2[C@H](C)CC)CC1=O 9191640 XKICQKWFHPKLHX-DHIUTWEWSA-N 497.639 6.548 0 40 JKAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9245496 QUXPKZJWELPTPQ-FOWTUZBSSA-N 496.551 5.145 0 40 JKAB CC(C)OCCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12 9288503 RXACHDSOFSTBIT-LJAQVGFWSA-N 481.596 5.311 0 40 JKAB COc1ccccc1-c1noc(CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)n1 9336729 ONLNYIXSHIZQKW-QGZVFWFLSA-N 483.981 5.128 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccc(F)cc2)n1-c1cccc(Cl)c1 9382911 NXVQYCDSJMCVPL-UHFFFAOYSA-N 482.993 5.777 0 40 JKAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccccc2SCc2ccccc2)C1=O 9387931 SUJISLWXCWAUGL-VWLOTQADSA-N 479.989 5.038 0 40 JKAB COc1cc(C(=O)Oc2cc(-c3ccc(Cl)cc3)c3oc(=O)sc3c2)cc(OC)c1OC 9430735 REDJWWKDJAVJGB-UHFFFAOYSA-N 472.902 5.420 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C(C)C 9493252 IEHSWWULTJXGIK-UHFFFAOYSA-N 465.600 5.445 0 40 JKAB CC[S@](=O)c1ccccc1C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 9515508 WYSGEOIRGMLRKA-MGBGTMOVSA-N 478.017 5.592 0 40 JKAB CCc1ccc(Cl)c(CC)c1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 9633169 RYQYQELYAVPDCS-UHFFFAOYSA-N 487.021 5.551 0 40 JKAB CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CC=C(c2ccccc2)CC1 9645926 NFQNGUROMOFUAF-UHFFFAOYSA-N 453.585 5.070 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(OCc3cccc(C)c3)cc2)n2ncnc2N1 9934714 XRCAPOPSEZWTDV-RUZDIDTESA-N 485.975 5.747 0 40 JKAB Cc1ccc(Nc2nc(NCC(=O)Nc3cccc(C)c3C)nc(Nc3ccc(C)cc3)n2)cc1 10059909 CHZDFPVXVISTFG-UHFFFAOYSA-N 467.577 5.643 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1 10371832 PLLRWPKJZYBXHA-UHFFFAOYSA-N 481.376 5.029 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)c2cc(Cl)cc(Cl)c2)cc1 10449111 TUOOUIRMFLUUOB-UHFFFAOYSA-N 475.397 5.086 0 40 JKAB C[C@@H]1CN(C(=O)Cn2cc(SCc3cccc(C(F)(F)F)c3)c3ccccc32)C[C@@H](C)O1 10458991 UDHKOPWANZGUIR-IAGOWNOFSA-N 462.537 5.588 0 40 JKAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(Br)cc2F)cc1 11115874 ZCJIEJAABVXEPG-UXHICEINSA-N 476.371 5.105 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 12193757 HUGVGHWDQKWRFI-CDZUIXILSA-N 476.620 8.041 0 40 JKAB CC[C@H](C)C(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc(Cl)c2)c2ccccc2)C[C@H]1C 12354749 IAGHJXPZZKYIBB-OUDXUNEISA-N 461.005 6.899 0 40 JKAB O=C(/C=C\c1ccccc1)Oc1ccc(Sc2ccc(OC(=O)/C=C\c3ccccc3)cc2)cc1 12375794 HRZATAJDHJBETK-IINORCHSSA-N 478.569 7.075 0 40 JKAB O=C1N(Cc2cccc(C(F)(F)F)c2)c2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1 12377273 TXPRKIUOFLXRLU-UHFFFAOYSA-N 475.466 5.998 0 40 JKAB COc1cc(NC(=O)CSc2nc(-c3cccs3)nc3ccccc23)cc(OC)c1OC 12424596 PZBCDDGEEIWVOP-UHFFFAOYSA-N 467.572 5.115 0 40 JKAB CN(Cc1ccccc1Cl)C(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=S)[nH]c2c1 12554338 XGKPSHOPGQZIJU-UHFFFAOYSA-N 463.990 5.227 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3cc(Cl)ccc3s2)cc1S(=O)(=O)N1CCCCC1 12563391 XWWKCCHZWGGNJY-UHFFFAOYSA-N 496.079 5.164 0 40 JKAB COCCCn1c(C)cc(C(=O)CSc2nc(-c3ccc(C)c(C)c3)cn2-c2ccccc2)c1C 12637201 SOGAGLIDBRNBMA-UHFFFAOYSA-N 487.669 6.586 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)c(C)n1-c1nccs1 13017479 MYBCBTZMCODIPD-UHFFFAOYSA-N 499.514 6.353 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(C)cc2)C(=O)c2ccco2)cc1OC 13026324 VZDCPMGSCGOXGL-SANMLTNESA-N 476.573 5.048 0 40 JKAB CCc1cc2oc(=O)cc(CN3C(=O)N[C@@](CC(C)C)(c4ccccc4)C3=O)c2cc1Cl 13096346 SCRKDOOTKOPEIC-VWLOTQADSA-N 452.938 5.002 0 40 JKAB COCCCn1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nnc1-c1ccc(Cl)cc1 13112336 OFPGSBRGKCSDQB-UHFFFAOYSA-N 459.015 5.363 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1 13497720 XBZQVNFRQHRAPU-VWLOTQADSA-N 483.033 5.786 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13682785 DLJBYWRXXUQANR-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 13756433 NPLVPELRISLTCJ-UHFFFAOYSA-N 476.623 5.582 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccc(F)cc4)nn32)cc1 13759105 UETQRXNBFSBUPR-HOIUMKBESA-N 469.520 5.224 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2ON1c1ccccc1 13778641 ZJLRIAFKGZDUFS-VXNXHJTFSA-N 492.362 5.834 0 40 JKAB CCOc1ccccc1NC(=O)N([C@@H](C)c1ccccc1)[C@H]1CCn2c1nc1ccccc1c2=O 13975431 SOPVWDQOGYVMHP-CYFREDJKSA-N 468.557 5.535 0 40 JKAB O=C(CNC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl)Nc1ccccc1C(F)(F)F 14153155 ZAIBWFOZIXZYKI-UHFFFAOYSA-N 481.710 6.249 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2C)cc1C 14155832 DKNACXZXTSVLID-UHFFFAOYSA-N 460.665 5.208 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccccc1C 14270672 WGRCRKYKURSEHA-UHFFFAOYSA-N 459.571 6.062 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3)nc2c1 14272259 FYZLACXEPSGPPK-KRWDZBQOSA-N 462.977 7.458 0 40 JKAB O=C(NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1)c1cccc(OCc2ccccc2)c1 14274286 BGGQDEBEGYCCSE-UHFFFAOYSA-N 495.629 6.669 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1Cl 14274503 ZRSNITURKLHUFJ-UHFFFAOYSA-N 494.016 6.715 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3)CC2)cc1 14279424 ZUCLTLDIMPUOAI-UHFFFAOYSA-N 492.019 5.407 0 40 JKAB COc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc3c(c2)CCC3)cc1OC 14664862 ZRHTUKBAEOFPIK-UHFFFAOYSA-N 462.571 5.176 0 40 JKAB Cc1ccc(N(C(=O)CCc2ncc(-c3ccccc3F)o2)c2nc3ccccc3s2)cc1F 14780583 GHWZXIQPFUYNFI-UHFFFAOYSA-N 475.520 6.835 0 40 JKAB COc1ccccc1NC(=O)c1c(NC(=O)CN[C@H](C)c2ccccc2)sc2c1CCCC2 15946877 UKSVLDQKDHRRTO-QGZVFWFLSA-N 463.603 5.177 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccc(S(=O)(=O)C(F)F)cc3)cccc2c1=O 15998566 ALWHVJIXALSZLH-UHFFFAOYSA-N 469.465 5.017 0 40 JKAB CCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1 16689065 ZCPRAMDVLNJAPC-ZSKPCBGVSA-N 454.054 7.012 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccc(C)cc2)cc1 16788844 KWMVTDDWQLDDSP-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3OC)CC2=O)cc1 16902515 ZDYJFRFOLFASRS-FQEVSTJZSA-N 471.557 5.043 0 40 JKAB COc1ccc(-c2cc3c(SCC(=O)Nc4cccc(C(F)(F)F)c4)nccn3n2)cc1 16954717 FYHGZXHUKLCFCU-UHFFFAOYSA-N 458.465 5.155 0 40 JKAB Cc1nc(COc2cccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cs1 17974664 QMCKZHLMAUTYGL-UHFFFAOYSA-N 497.926 5.413 0 40 JKAB CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1ccccc1C(F)(F)F 18173214 OSGOFVVAQHMQEZ-UHFFFAOYSA-N 457.492 6.078 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(Cl)c(Cl)c1 19818226 RMBDATDCKXFIQH-SFTDATJTSA-N 474.388 5.505 0 40 JKAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1cc(Cl)c(Cl)cc1Cl 19935311 FHDPCOCMWJJWRU-UHFFFAOYSA-N 498.215 5.102 0 40 JKAB Cc1ccc2c(c1)[nH]c1c(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)ncnc12 20442896 VBLVKWDFTGRTAN-MHZLTWQESA-N 468.004 5.985 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449555 HOOYVHLHKZYYNN-ZDUSSCGKSA-N 479.360 5.525 0 40 JKAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)cc2)C1 20456840 MCYNKUWCMFMAIZ-LJQANCHMSA-N 481.593 5.111 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 20458294 WDASRHLQQHPHPQ-RUZDIDTESA-N 458.602 6.649 0 40 JKAB COc1ccc(CNC(=O)c2[nH]c3ccc(C)cc3c2NC(=O)c2ccc(Cl)cc2)cc1OC 21361681 AMOMGLPHDGCEJN-UHFFFAOYSA-N 477.948 5.329 0 40 JKAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)c(Cl)c3)cc2)CC1 21579690 SJERWKQYPPTWHU-UHFFFAOYSA-N 498.410 5.525 0 40 JKAB CC(=O)NCCc1ccc(C(=O)Nc2ncc(Cc3ccc(Cl)c(C(F)(F)F)c3)s2)cc1 22285711 SZRNJTQNXIIAPK-UHFFFAOYSA-N 481.927 5.337 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)cc1 22563188 KQLJDRSPXJLQBV-PMACEKPBSA-N 456.586 7.539 0 40 JKAB C[C@@H](NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 22606150 OTGJAQMHCASRPG-HZPDHXFCSA-N 472.969 5.110 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2ccccc2Cl)C1 22635313 NGIPJBPBDXMEMH-MRXNPFEDSA-N 490.069 5.076 0 40 JKAB NC(=O)c1c(NC(=O)CCSc2ccc(Cl)cc2)sc2c1CCN(Cc1ccccc1)C2 22808261 ROALCORZYYATJS-UHFFFAOYSA-N 486.062 5.180 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1OC 23643555 DHGXILLEKXFXEX-UHFFFAOYSA-N 465.962 5.580 0 40 JKAB CN(Cc1ccccc1)C(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209159 PEQUDWZEIBPOIZ-UHFFFAOYSA-N 468.575 5.138 0 40 JKAB Cc1cccc(-c2nnc(-c3ccc(C(=O)N(C)Cc4cnn(Cc5ccccc5)c4)cc3)o2)c1 30948151 UVQMJZNHDDQJJU-UHFFFAOYSA-N 463.541 5.229 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)c1 32611278 IZCSYKVTPVLDMY-UHFFFAOYSA-N 459.409 6.330 0 40 JKAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(/C=C3/N(C)c4ccccc4C3(C)C)o2)cc1 32617747 FGAUDUQDGBSCPI-XIEYBQDHSA-N 470.594 6.251 0 40 JKAB COc1ccc(Br)cc1-c1nc(CS[C@@H](C)C(=O)Nc2c(C)cccc2C)cs1 32779059 JPPSAXWXQHLPMQ-HNNXBMFYSA-N 491.476 6.458 0 40 JKAB O=C(COc1ccc(CNc2cccc(Cl)c2)cc1Br)Nc1ccccc1Cl 33647664 KRDRLRXCUGRTDK-UHFFFAOYSA-N 480.189 6.386 0 40 JKAB Cc1ccccc1N1C(=O)N=C(O)/C(=C/c2cc(Br)ccc2OC(=O)c2ccco2)C1=O 33668352 ARYVFGPARIKIBJ-VBKFSLOCSA-N 495.285 5.076 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 33692641 YNCVGBOZWKZMII-NSHDSACASA-N 455.798 5.559 0 40 JKAB CCOC(=O)c1c(-n2c(C)cc(/C=C3/C(=O)N(Cc4ccco4)C(=O)N=C3O)c2C)sc(C)c1C 35201986 HUHOPAMAWYWWFY-YBFXNURJSA-N 495.557 5.044 0 40 JKAB CC(=O)Nc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4c(Cl)cccc4Cl)o3)S2)cc1 35648167 XALMUEIOFAVXRL-ODLFYWEKSA-N 472.353 6.294 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)c4n[nH]c(-c5ccccc5)c4[C@H]3c3ccc(O)cc3)c2c1 36360919 LSWLNPBKGTXWIH-HHHXNRCGSA-N 464.525 5.060 0 40 JKAB O=c1[nH]c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(-c3ccc(Cl)cc3)csc12 44169379 MZBSDAYJANVJHB-UHFFFAOYSA-N 457.386 5.285 0 40 JKAB Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)ccc1NC(=O)c1ccccc1 57315910 IOOVYFZQMVGALP-SAPNQHFASA-N 481.577 6.034 0 40 JKAB O=C(Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1)C(F)(F)F 57316739 KAJSPGYVPBPLFM-UHFFFAOYSA-N 480.103 5.989 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)cc1 57425518 APUAUUFITYFJCL-UHFFFAOYSA-N 463.628 5.580 0 40 JKAB Cc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)cc1 59678059 DMTYCVSRZNAGEL-MKWGYRPRSA-N 469.009 5.281 0 40 JKAB COc1ccc(NC(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)cc1OC[C@@H]1CCCO1 62573848 IESUGNKBPWKWAB-IBGZPJMESA-N 485.968 5.459 0 40 JKAB Cc1ccc(NC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5)no4)c(C)c3c2=O)cc1Cl 64439112 PUWILDWHFVQIRH-UHFFFAOYSA-N 491.960 5.084 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1ccccc1C(F)(F)F 67217614 JYAJVTQTUMJLAM-UHFFFAOYSA-N 497.470 5.475 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)N(C)C2CCCCC2)cc1 71328097 GAKTYCVEEWNZRG-UHFFFAOYSA-N 469.695 6.251 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc(OCC)c1OCC 72230020 XRPFBKKRSBLBBS-DEOSSOPVSA-N 469.965 5.870 0 40 JKAB CC1=C[C@@H](CNC(=O)CC2(CC(=O)O)CCCC2)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(C)cc2[nH]1 72320924 VCOFKSZHPGCOLH-VABKMULXSA-N 479.665 5.810 0 40 JKAB biogenic,in-vitro C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc2ncccc2c1)CC(=O)O3 79190066 ANCJBVFGWXAAGZ-RYIOUMLISA-N 499.563 5.863 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1 96295970 BYWZDPHXZQSASO-VVQBUESASA-N 486.693 5.385 0 40 JKAB biogenic,in-vitro O=C(N[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 100219162 ZVWVNWIMSYZWHR-TZBSWOFLSA-N 460.599 5.001 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)CC1 100407035 IOIZBKUMHAOUEQ-RLWFOIIBSA-N 493.651 5.954 0 40 JKAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4C[C@@]5(C)C[C@H]4CC(C)(C)C5)c3N2)c1 100605404 VJHBEKOTILEWGL-QHCFZIRBSA-N 476.543 5.593 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)C1 102262878 KPIPAZDKESIBLD-RBISFHTESA-N 457.574 5.123 0 40 JKAB O=C(Nc1ccc(Br)c2cccnc12)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102438883 IMCGPLWPUCGCSJ-CFYSCFQDSA-N 486.801 5.176 0 40 JKAB O=C(c1cccs1)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1cccs1 102662016 BZEHHUXYBVOOMB-WINIVTDRSA-N 482.630 7.674 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)C[C@@H](C(C)(C)C)C2)C(=O)NC(N)=O 103081943 GKEQKDPPRLTCGW-QUBPTDRESA-N 491.613 5.186 0 40 JKAB O=C(CSc1ccc(Cl)cc1)N1c2ccccc2N=C2CCCC(O)=C2[C@H]1c1ccco1 104232013 HUELHXWLTBBXJL-RUZDIDTESA-N 464.974 6.882 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1cccc(CN2CCCCC2)c1 106148773 XSHKJERYNWBYFX-UHFFFAOYSA-N 487.629 5.303 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 106521245 AVKFGTIAJQZUGC-PSSCRBPISA-N 474.626 5.709 0 40 JKAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1 106699779 JIGFXYPJLSTVEH-NVMNQCDNSA-N 466.342 5.172 0 40 JKAB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=O)N(CCOc4ccccc4)C3=O)c2c1 106766763 VTEPZCFGSODUHC-ULJHMMPZSA-N 463.555 5.753 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@H](CC(C)C)NC(=O)c3ccccc3Cl)n2C)cc1 107700107 SXLSVBJTNXBHRJ-FQEVSTJZSA-N 486.041 5.025 0 40 JKAB O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1sc2cc(Cl)ccc2c1Cl 107994539 DUSCDMRPLCAXCC-UHFFFAOYSA-N 464.424 6.458 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2cc(C)cc(C)c2)cc1 108058451 RHKCGDZAKAIHGV-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 139818301 ZXDVXXXXSBQJIJ-UHFFFAOYSA-N 491.101 6.117 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)c2ccccc12 215263050 JXFFVBWHURYZIQ-ZVBGSRNCSA-N 453.903 5.467 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 222532122 JPPMDSNXNHNLAK-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)c3ccccc3n2)cc1 222630598 GVGVYQLVKMWBAV-UHFFFAOYSA-N 480.951 7.608 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 222711933 VPKMCOHWYGUODJ-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 222749712 JQMHYIGBXXLZOW-AREMUKBSSA-N 497.010 5.270 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 222752006 GORFCKGHVUOBAJ-FQEVSTJZSA-N 473.803 5.660 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2ccc3ccccc3c2)cc1 222764316 QAMXQMSGAAWHHL-UHFFFAOYSA-N 479.001 5.389 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)cc1 222779888 YXOYAQVBCIOMMD-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc2ccccc2c1 222790131 BFQUJVYBZLLBQT-UHFFFAOYSA-N 499.419 5.658 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 222932734 YTFRDIMLZUYDBP-QGZVFWFLSA-N 493.475 6.002 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 223316045 QOXTZQOKHCZHMZ-JOCHJYFZSA-N 461.071 5.604 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223444389 LISBVBNTRDQQRB-VSGBNLITSA-N 482.653 5.979 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 223445187 KYJJOOHGIILROZ-QFIPXVFZSA-N 479.061 6.074 0 40 JKAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223502013 HSTVWHKSYDWPTH-MHZLTWQESA-N 481.011 5.954 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc4ccccc34)ccc2C)c1 223529147 PKDIOCUQEVJVCJ-UHFFFAOYSA-N 488.609 5.375 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2cc(Cl)cc(Cl)c2)cc1 223590445 NGGWYXDCVXLDAG-UHFFFAOYSA-N 469.434 5.194 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 223650069 XHUUQJQSQBQGGY-IBVKSMDESA-N 497.466 6.091 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223694109 UEGINFNNFOZIKY-AREMUKBSSA-N 499.655 5.612 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 223862732 YIQLXVJQCPEZTN-FQEVSTJZSA-N 463.021 5.902 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 224007693 LZHLKSRPGMWRMV-NDEPHWFRSA-N 472.629 5.320 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1 224198912 HNMXJDJNPARIQM-YLPLVBRQSA-N 462.615 5.703 0 40 JKAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1 224212746 GLWIOVZJUJVPNS-NLFFAJNJSA-N 496.629 5.218 0 40 JKAB Cc1ccc([C@@H](NC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)c2ccccc2)cc1 224222259 WBBRJSMKHWVWGK-ULURBUQBSA-N 450.538 5.573 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1 224396781 VCWNYSZXUDTEEM-NRFANRHFSA-N 483.461 5.179 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1 224548112 RPFKBEFDNPGOGQ-UHFFFAOYSA-N 473.455 5.154 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n(-c2cccc(Cl)c2)c1C 224593113 ZTPSDEXQXDPJFU-FTJBHMTQSA-N 489.044 6.334 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 224612797 BIGJXPSBISREAN-DHIUTWEWSA-N 491.414 5.518 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224705054 PTLPMYDQDOUIOT-GOSISDBHSA-N 477.432 5.547 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)c(OC)c1 224797389 ZMAVGQPICRXZPC-SXOMAYOGSA-N 499.640 5.138 0 40 JKAB CCc1cccc(C)c1N(Cc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1)S(C)(=O)=O 224844522 YWNSGCCGLFBGEB-UHFFFAOYSA-N 458.668 5.468 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c2C)cc1 224872409 UTWZIFUKOIEPSI-UHFFFAOYSA-N 464.465 5.255 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1C 224873237 WNFPSMWNLLXVJH-AREMUKBSSA-N 493.047 5.500 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)ccc1F 224892963 XSBDVLXPNYNNHK-JWQCQUIFSA-N 460.578 5.766 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 224973013 IGDUXCUWANYFOZ-UHFFFAOYSA-N 492.600 6.489 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)c1 225055920 PYSVAAUGTUHAOT-FTJBHMTQSA-N 498.608 5.515 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)C 225127925 QAEYGFXCTXYEOV-AREMUKBSSA-N 464.650 5.754 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225311970 YWPCQEDWFLXMAP-UONOGXRCSA-N 490.258 6.175 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2Cl)cc1 225329335 PEPXCLAWYUOXBV-UHFFFAOYSA-N 484.990 5.220 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(C)c1 225640952 XDTSDXXDZNPRQW-RUZDIDTESA-N 481.061 5.268 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 225687606 KDWVFIIIWSBDLF-XMSQKQJNSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC 225724049 RPBCPBKJEDQTHF-OXQOHEQNSA-N 481.420 5.103 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)c1 225726933 VBALOODHKSIQCC-IBGZPJMESA-N 491.495 5.180 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 225748536 QXENXDYRQYDFFX-BTYIYWSLSA-N 469.840 5.911 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225760407 VBQSENLXTUDOBK-MHZLTWQESA-N 477.048 5.603 0 40 JKAB C[C@H](NC(=S)Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1)c1ccccc1 225961918 SQMCELGIRXJQBY-FQEVSTJZSA-N 492.652 5.565 0 40 JKAB Cc1cc(N)cc(Br)c1NC(=O)c1ccc(-c2ccccc2Br)o1 226756069 VSVJTNDBDZMXGO-UHFFFAOYSA-N 450.130 5.615 0 40 JKAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1 227547102 KMRWOQIJCCGKRW-ATACATFBSA-N 473.572 5.930 0 40 JKAB C/C(Cl)=C\C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 253531110 WLTCHRVAPMUZPR-DWCPUIETSA-N 489.184 9.082 0 40 JKAB biogenic CCCCOc1ccc(C(=O)O)cc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2ccc(Cl)cc2)O1 257216677 CVQUIRSPDMBOSR-ARNLJNQMSA-N 459.970 5.705 0 40 JKAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)C4(c5cccc(F)c5)CCOCC4)C3)n2)c1 257220669 DLQWKFOFXBAWSD-XMMPIXPASA-N 472.604 5.574 0 40 JKAB C[C@]12CC[C@@H](CNC(=O)c3ccc(C(F)(F)F)cc3)[C@H](O)[C@](C)(C[C@@H](c3ccccc3)C1)O2 257245363 IPDGLCQCOKSRHS-RCQCCBJZSA-N 461.524 5.318 0 40 JKAB Cc1ccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cccc5ncccc35)C4)CCOCC2)cc1 257246958 IWSPRJUMSBMTSD-UIOOFZCWSA-N 454.614 5.604 0 40 JKAB COCC(=O)N1CCC2(CC1)CN(Cc1cccc(-c3ccccc3)c1)C[C@@H]2c1ccccc1 257311247 UIQNWWHFCXKDRT-MUUNZHRXSA-N 454.614 5.208 0 40 JKAB CC(C)(C)C1CCN(C(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)CC1 257331869 XUPITXROQACDDM-YGOYIFOWSA-N 489.079 5.902 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccco3)cc2Cl)C1 260914558 GSWINEPXIDVLTD-JSMQRPJFSA-N 467.038 5.987 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408556353 JVCRFRNPZQORMR-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc2ccccc2c1 408596175 PXKBYIQLXPDWKN-UHFFFAOYSA-N 454.555 5.431 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)o1 408639763 YXOKRKKADYXDBV-UHFFFAOYSA-N 457.861 5.360 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N([C@@H](C)c4ccccc4)C3)c2)c(C)c1 408650172 ZPZJGUOIBNXRRU-NZQKXSOJSA-N 455.558 5.104 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1Cl 408666700 OTZDBWYTXPQDTA-IEGUWTFLSA-N 471.981 5.753 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C 408675612 JPQCUWQPFDBNDU-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Br)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408688653 WLCPSGFDBRIQSA-DKSSEZFCSA-N 489.797 5.081 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2cccc(Cl)c2)cc1Cl 408693609 AYFNXIFTYNCDEY-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1C 408694398 FSMWSLOGLXNNPK-SFHVURJKSA-N 472.994 5.472 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2cccc(Cl)c2)c(C)c1 408699577 UXGLWOYXXLMJMO-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(Cl)ccc3C)n2)cc1 408699863 WQEWPAKTBOJLHX-UHFFFAOYSA-N 495.808 6.473 0 40 JKAB CCN(c1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1)S(=O)(=O)c1ccc(SC)cc1 408701025 QFJWXYSHPXQDJY-UHFFFAOYSA-N 454.617 5.493 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 409080439 HXSTUEYLYHBFEN-ZBVBGGFBSA-N 475.544 5.425 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1Cc1ccccc1F 409099436 SLPNZPOPHCLSGJ-SRZZPIQSSA-N 471.315 5.804 0 40 JKAB CC1(C)OC(=O)C([C@H](c2ccc(OCc3ccccc3Cl)cc2)c2c[nH]c3ccccc23)C(=O)O1 409111974 ABQXTGSPPHAWQP-XMMPIXPASA-N 489.955 5.985 0 40 JKAB CCOc1ccc(NCc2cc(Br)ccc2OCc2cccc3ccccc23)cc1 409115885 LLWVCYHSISHDEW-UHFFFAOYSA-N 462.387 7.192 0 40 JKAB O=C1NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccc(Br)cc23)S1 409142512 KQQJLQQWMSGMNG-ZWSORDCHSA-N 482.186 6.083 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1cccc(F)c1 409142782 BWJHUROSPLKMTO-QFIPXVFZSA-N 471.937 5.878 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)cc1 409178716 NYWVXSJHVRLMNN-LFVJCYFKSA-N 472.566 5.503 0 40 JKAB COc1ccc(OC)c(C(=O)CCC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)c(C)s2)c1 409207734 YPVMQLZYUCFANV-UHFFFAOYSA-N 479.385 6.044 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O)c1ccc(Br)cc1 409217693 FJEBXVRBQZOQLM-JAIQZWGSSA-N 486.318 5.767 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 409229396 OLXQWWPAUUWVBB-LPYMAVHISA-N 497.378 6.377 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccc(C)cc3)C2=O)cc1 409229865 AQYGXUUBWPYBMW-BUVRLJJBSA-N 488.565 5.258 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O)Nc1ccccc1Cl 409245113 NOPKPJIQPKORCC-LPYMAVHISA-N 496.947 5.733 0 40 JKAB O=C(Oc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1)c1ccc(Cl)cc1Cl 409254753 FLCTYNCQBMDAQP-UHFFFAOYSA-N 471.365 6.469 0 40 JKAB CCC[C@H](C)NC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 409271249 SWDRIMPALOZABU-FQEVSTJZSA-N 485.049 5.962 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1CC 409355319 CJXUJKBLOZLYNM-QFIPXVFZSA-N 479.650 5.027 0 40 JKAB O=C1S/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)N1c1ccccc1 409355407 CJWDCWPKESTQJK-MTJSOVHGSA-N 456.350 6.813 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 409356856 GYYKRAJOQQXFLL-CQSZACIVSA-N 492.432 5.135 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2C)cc1 409412243 BKOHGIJOSAPJJQ-UHFFFAOYSA-N 458.587 5.550 0 40 JKAB Cc1onc(-c2ccncc2)c1C(=O)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643557652 SGWNHEBZYHZFFK-UHFFFAOYSA-N 486.616 5.785 0 40 JKAB COc1ccc(CN2CCOCCOc3ccc(Nc4ccccn4)cc3Cc3cccc(c3)C2)cc1 643566017 NUHFOBAIHSUQGF-UHFFFAOYSA-N 495.623 5.836 0 40 JKAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCCOc1ccccc1F)CCOCCO2 643573475 FZCDVDULHPWELE-UHFFFAOYSA-N 491.603 5.576 0 40 JKAB O=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1cccc(C(F)(F)F)c1)CCCCCO2 643583200 YCHNPLKMCJNOJK-UHFFFAOYSA-N 483.530 6.559 0 40 JKAB C[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@]45C[C@]35CC[C@@]12C 1077995384 BKRIPHYESIGPJC-YZKFCDHUSA-N 460.743 6.335 0 40 JKAB biogenic CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc([C@H](O)c2c[nH]c3ncc(Cl)cc23)cn1 1772715210 XHVLVMPQFCHPDQ-SFHVURJKSA-N 474.945 5.370 0 40 JKAB COc1cccc(-c2cc(-c3cc(Cl)ccc3OCC(=O)O)nn2-c2ccc(Cl)cc2)c1OC 2037873259 XUMCTTHXDNOITO-UHFFFAOYSA-N 499.350 5.994 0 40 JKAB Cc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3n2)cc1 678749 PSMCLZWJXZCUMJ-UHFFFAOYSA-N 455.345 5.670 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccccc2)cc1OC 713842 PWGNHRAPNXMJOW-UHFFFAOYSA-N 488.613 5.608 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)ccc4Cl)cc3n2)cc1 841471 COJSLJWZYKNUMH-UHFFFAOYSA-N 471.742 5.487 0 40 JKAB COc1ccc(CCNC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C2CCCC2)cc1OC 874498 RETUYEPIFJMBKJ-UHFFFAOYSA-N 493.673 5.024 0 40 JKAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4O)c3N2)c1 884008 LHVBCOLOBNBSBO-CRAIPNDOSA-N 466.847 5.163 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1C 884567 ZDFDFPVXPDPKOD-UHFFFAOYSA-N 461.656 5.326 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1 917449 DPKRIUSYYBXVNO-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 923330 TWBSNCAFCFFXKR-UHFFFAOYSA-N 490.625 5.161 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccc(F)cc4)CC3=O)cc2)cc1C 993357 YVAYXHCYTHUZPT-HXUWFJFHSA-N 461.489 5.014 0 40 JKAB C[C@H](Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1 1383663 ODRZTJPGDYKFAG-INIZCTEOSA-N 456.926 5.720 0 40 JKAB aggregator COc1ccc([C@@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)cc1COc1ccc(F)cc1F 1432876 UERBPBDOHRSURV-SFHVURJKSA-N 464.420 5.100 0 40 JKAB CCOC1(OCC)C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(Cl)c(Cl)c1 1568301 HBIGMWSWPZINLB-UHFFFAOYSA-N 478.159 6.000 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3ccc(Cl)cc3)c(C(=O)Nc3ccc(F)cc3)sc2n1 1785915 CECFOCCWJHBSBT-UHFFFAOYSA-N 484.940 5.006 0 40 JKAB CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2c[nH]c3ccccc23)N1c1ccc(N(C)C)cc1 1822330 AGEOMTCTLJAUTO-SANMLTNESA-N 457.965 5.815 0 40 JKAB CCOC(=O)c1c(C(C)(C)C)oc2cc(Br)c(OCc3ccc(C(=O)OC)cc3)cc12 1825822 PJSKNKKUXHJWGU-UHFFFAOYSA-N 489.362 6.035 0 40 JKAB COC(=O)c1c(NC(=O)CSc2ncnc3sc(C)c(C)c23)sc2c1CC[C@@H](C)C2 1927139 CSZJDHUHJRFXDG-SNVBAGLBSA-N 461.634 5.012 0 40 JKAB CCc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nc3sc(C)c(C)c3c2=O)cc1 2143219 HGTFIWGYZRECKC-HZPDHXFCSA-N 469.676 5.508 0 40 JKAB COc1ccc(CCn2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 2253022 YCZYXXHMLKHLDC-UHFFFAOYSA-N 465.557 5.287 0 40 JKAB COc1ccc(NC(=O)c2c(-c3ccccc3)c3c4n(c(-c5ccc(OC)cc5)cn24)CCCC3)cc1 2327009 FRYVOVSVFBDVDR-UHFFFAOYSA-N 491.591 6.681 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@H]2c2ccc(OC)c(OC)c2)cc1 2357290 BLAGBLWIROLTFM-AREMUKBSSA-N 499.563 5.224 0 40 JKAB O=C(COc1ccccc1)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@H](c1ccc(Cl)cc1)N2 2406023 AICXDFSPDMPRRK-YADHBBJMSA-N 477.927 5.234 0 40 JKAB CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 2429538 ULTKFCKIMAHWAD-UHFFFAOYSA-N 452.923 5.030 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 2447334 XKPXSHGZSICCQW-OAQYLSRUSA-N 470.642 6.795 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2cccnc2)c(C)c1 2628255 SBFRYRLUSAWTKL-INIZCTEOSA-N 498.439 6.372 0 40 JKAB FC(F)Oc1ccc(NC(=S)Nc2ccc(Br)cc2Br)cc1 2638346 AHAVESRPJDHYKT-UHFFFAOYSA-N 452.118 5.622 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3c([nH]c4ccccc43)c2=O)cc1 2720769 IKPHJYGFADZHPM-UHFFFAOYSA-N 484.581 5.223 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccccc23)sc2c1CCC2 2755609 ZOSLOLGKACQVES-UHFFFAOYSA-N 498.648 7.395 0 40 JKAB O=C(NCc1cccs1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 2756352 DYMXTCHODIDHLD-ZBFHGGJFSA-N 485.329 5.297 0 40 JKAB Cc1sc2ncnc(N3CCN(c4ccccc4C(F)(F)F)CC3)c2c1-c1ccc(Cl)cc1 2889086 HTFXMWCWNKPUGT-UHFFFAOYSA-N 488.966 6.666 0 40 JKAB Cn1nc(-c2ccccc2)c(COC(=O)Nc2cccc(Cl)c2)c1Sc1ccc(Cl)cc1 3135113 HERJFRWRQCTMQB-UHFFFAOYSA-N 484.408 7.294 0 40 JKAB O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)c1ccc(C2CCCCC2)cc1 3247550 AHRZIDDMMUFKDP-UHFFFAOYSA-N 455.579 7.051 0 40 JKAB COc1cc(C(=O)NC(c2ccccc2)c2ccccc2)ccc1OCc1ccc(Cl)cc1 3303816 NTOJLNGABDRJIW-UHFFFAOYSA-N 457.957 6.447 0 40 JKAB O=S(=O)(N[C@@H]1CCCC[C@@H]1Sc1nc2ccccc2n1-c1ccccc1)c1ccc(Cl)cc1 3308030 CWWJXURXCHTOOA-VWNXMTODSA-N 498.073 6.061 0 40 JKAB CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(C)cc2Br)c1CC 3327834 COGLRCNTSLKMOU-UHFFFAOYSA-N 469.379 5.616 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)C(=O)N(C)c1ccccc1 3356172 SYIBVQIVTDMVAO-SFHVURJKSA-N 463.006 5.790 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 3378932 CRATVUKBWRHXIS-UHFFFAOYSA-N 453.007 5.960 0 40 JKAB O=S(=O)(Nc1ccccc1C(F)(F)F)c1cc(Br)ccc1Br 3379040 VUBRRRFWMSEKJA-UHFFFAOYSA-N 459.081 5.031 0 40 JKAB COc1ccc(C(=O)c2noc(-c3ccc(Br)cc3)c2S(=O)(=O)c2ccccc2)cc1 3848858 HBCISOVABNLDNQ-UHFFFAOYSA-N 498.354 5.177 0 40 JKAB biogenic CC[C@@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)s2)cc1 4522136 BARVEMQJXBFKFD-CQSZACIVSA-N 473.023 6.403 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)N[C@H](C)c3ccccc3)cc2c1 6197781 RNIVBPQQWULOKM-LJQANCHMSA-N 473.617 5.868 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3C(=O)N(Cc4ccccc4)C4=CCCC[C@@]4(C)[C@@H]3CC[C@@]21C 8622509 SJGAHRFDJFTJAT-SDMZCERASA-N 475.761 8.624 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CC[C@H](C(C)(C)C)C3)cc1 8722062 LTQPMVUVXSZPIL-LBPRGKRZSA-N 454.514 5.661 0 40 JKAB CCCCCCSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CC(C)(C)OC3 8744435 OCOYJGRACYJYMZ-UHFFFAOYSA-N 463.672 7.430 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21 8781914 ZQQMTQZNBNKPKS-IZHWHUGBSA-N 464.880 5.733 0 40 JKAB CSc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810457 JQIMEMJCIHUJNO-UHFFFAOYSA-N 450.944 5.254 0 40 JKAB Cc1nc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)[nH]c1Cc1ccccc1 8813130 UWLTXBJEZPJFTG-UHFFFAOYSA-N 467.645 5.184 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1C 8826334 XYPBSSQWZBOSOK-UHFFFAOYSA-N 464.978 5.795 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 8831860 OQVSFZKENQFDGR-UHFFFAOYSA-N 457.489 6.256 0 40 JKAB COc1cc(NC(=O)COc2ccc(Cl)cc2C)ccc1NC(=O)c1ccccc1Cl 8832325 JNLGDMJJMAYVIX-UHFFFAOYSA-N 459.329 5.580 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)NN=Cc1ccc(OC(=O)c2ccccc2)cc1 8871549 HEJBSUXWHCLPGQ-UHFFFAOYSA-N 471.340 5.522 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cc(Cl)ccc2Cl)CC1 8904350 JFQKAQDJTZXTGI-UHFFFAOYSA-N 454.785 5.204 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(C(C)C)cc2)CC1 8904430 IHDGIYXPNAPLSO-JLHYYAGUSA-N 454.014 5.420 0 40 JKAB CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCc5cccs5)CC[C@]4(C)[C@@H]3CC[C@]12C 8917715 XLWMRUYWHMZZTI-GBCZSIOXSA-N 482.690 5.905 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)c4ccccc4)c2)N3)C1 8919838 XPKGHSVVCLGOIJ-NTKDMRAZSA-N 474.626 6.937 0 40 JKAB CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2cc(Br)ccc21 8920275 IXZOKUUPRDOQES-SANMLTNESA-N 478.386 5.723 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 8926532 UTISKQJWBBVHLU-UHFFFAOYSA-N 477.369 5.963 0 40 JKAB CCCCCCOc1ccc(NC(=O)c2c(O)n(CCCCC)c3ccccc3c2=O)cc1 8952069 AEHWCBDTOFKDKT-UHFFFAOYSA-N 450.579 6.109 0 40 JKAB O=C(NCCSCc1c(F)cccc1Cl)C1CCN(Cc2cccc(Cl)c2)CC1 9063311 RRYQZADYLOYUSJ-UHFFFAOYSA-N 455.426 5.394 0 40 JKAB COc1ccc(-c2c(NC(=O)CN3CCC(Cc4ccccc4)CC3)oc3ccccc3c2=O)cc1 9129736 BPVDKKSNAKUJNI-UHFFFAOYSA-N 482.580 5.362 0 40 JKAB C/C=C(C)/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C 9133366 QDBZGOIMALIBKV-LCJGRIDISA-N 455.639 6.404 0 40 JKAB biogenic CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2C)o1 9232527 RSGCBMMNKKBKBY-HNNXBMFYSA-N 487.047 5.081 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)cc1 9245095 ZHKCRAKIEFIUFD-QFIPXVFZSA-N 486.597 5.333 0 40 JKAB Clc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)c(Cl)c1 9272278 KBWJVCPALXSNJV-AUZHMDRFSA-N 463.408 7.591 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)c1c(ncn3nc(-c4cccs4)nc13)O2 9280970 NVCDLMYCIBOKPO-NRFANRHFSA-N 462.538 5.633 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccccc2F)n1 9281506 JFFHDJNBTOKGJG-HXUWFJFHSA-N 465.278 5.148 0 40 JKAB COCc1c(C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)oc2ccccc12 9283381 NCXVQXUVHFXKOJ-NSHDSACASA-N 455.816 5.435 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)cc1C 9295137 UAYPOXKZXBFWSX-FCHUYYIVSA-N 476.005 5.613 0 40 JKAB CC(=O)Nc1ccccc1OCC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1 9317187 XNJBBIZKROKSLN-UHFFFAOYSA-N 471.376 5.576 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)O)cc1 9317372 BDTBVTIWELVXGZ-SANMLTNESA-N 478.552 5.390 0 40 JKAB Cc1nc(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)n(C2CCCCC2)c1C 9467465 HDLQRODRJFSBSW-HXUWFJFHSA-N 452.580 5.661 0 40 JKAB COc1ccc(C(=O)[C@H](Sc2nnc(C)n2-c2cccc(C)c2)c2ccc(OC)cc2)cc1 9491798 VRJUNJQPQXYWBW-RUZDIDTESA-N 459.571 5.618 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc([C@H](C)Oc3ccccc3F)o2)c2ccccc2)cc1 9647426 VEJBNVJEPWMKEO-JTSKRJEESA-N 463.534 6.129 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)c1 9729698 FZCYLRBRSCUOHA-HNNXBMFYSA-N 470.982 5.167 0 40 JKAB CCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nc2scc(-c3cccs3)c2c1=O 9751594 NTZJURLOUZWQMZ-KGLIPLIRSA-N 487.647 5.704 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2cn(CCNC(=O)c3c(F)cccc3F)c3ccccc23)c1 9775853 SVBWHCQQOGAHOB-UHFFFAOYSA-N 493.579 5.697 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1sccc1-c1ccc(C)cc1 9792843 STLFTKFKXNHECV-UHFFFAOYSA-N 466.603 5.610 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)o1 9870454 AUNKKOPFFMONKY-ZIAGYGMSSA-N 472.567 5.270 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1c(Cl)cc(C)cc1Cl 9892045 ZAKVUKKKVJYNDT-UHFFFAOYSA-N 457.313 6.136 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)cc1 9939713 KQFJXAYIQGAILN-UHFFFAOYSA-N 473.554 5.638 0 40 JKAB Fc1ccc(C2=NN(c3ccccc3)[C@@H](c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)C2)cc1 10013384 PVPXQZIKPGPKOF-GDLZYMKVSA-N 498.561 7.780 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1 10331480 YHIWKEYPTDZJFU-UHFFFAOYSA-N 498.048 5.687 0 40 JKAB O=c1[nH]c(CSc2nnc(NCCc3ccccc3)s2)nc2scc(-c3ccccc3)c12 10774026 UXOVDJQTVMEFCK-UHFFFAOYSA-N 477.640 5.450 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)n2C2CCCCC2)cc1OC 11379305 OKRIRCKNNFXLMY-HDICACEKSA-N 472.655 5.064 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3oc4ccccc4c3C(=O)c3ccc(C)cc3)no2)cc1 11915068 GBFHIDVVEROHRQ-UHFFFAOYSA-N 452.466 5.888 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12192658 LQFNSJNCGZXHES-XRKRLSELSA-N 491.031 7.550 0 40 JKAB CCCn1nc(C(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c2ccccc2c1=O 12531846 YRPKVKFRXGOAJT-QFIPXVFZSA-N 484.987 5.503 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CSc3ccc(Cl)cc3)ccc2C)c1 12564037 DMAWNMHNMMXGQK-UHFFFAOYSA-N 461.008 5.488 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)Cc1csc(-c2cccc(F)c2)n1 12582074 KNQUIGNNCSHDKN-UHFFFAOYSA-N 487.622 5.084 0 40 JKAB CCCCCCn1nc(C(=O)OCc2csc(Nc3ccc(C)cc3)n2)c2ccccc2c1=O 12616511 BULWRQQAQDKSPX-UHFFFAOYSA-N 476.602 5.842 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)Nc1ccc(C(F)(F)F)cc1 12623506 LIICULFEMRHACN-UHFFFAOYSA-N 463.839 5.733 0 40 JKAB COc1ccccc1CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2 12634598 MFQQWGOXLJUNOW-HEHNFIMWSA-N 478.548 5.203 0 40 JKAB Clc1ccc(OCc2nnc(SCc3nnsc3Cl)n2Cc2ccccc2)cc1 12796636 FPKRSLIUADUGNJ-UHFFFAOYSA-N 464.403 5.356 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)CN(C)CC(=O)Nc3ccccc3C(F)(F)F)n2)cc1C 12803813 SURXURUAYDTVKX-UHFFFAOYSA-N 490.551 5.263 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)N(c4cccc(F)c4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12873632 LMZDKVDHUVZDPB-DFHRPNOPSA-N 453.517 5.699 0 40 JKAB biogenic CCCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nc2cc(Cl)ccc2c1=O 12972751 DNCLGLROZJPGQB-UHFFFAOYSA-N 469.994 5.495 0 40 JKAB CN(Cc1ccc(Cl)cc1Cl)Cn1nc(-c2ccncc2)n(-c2ccccc2)c1=S 13098080 ZGGRTWZCEMOGTK-UHFFFAOYSA-N 456.402 5.862 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1 13128337 APTHQYHAAMDVOD-UHFFFAOYSA-N 466.544 5.207 0 40 JKAB Cc1ccc(-c2csc3ncnc(NS(=O)(=O)c4cc(Cl)ccc4Cl)c23)cc1 13131480 KDMNSQXSBMBYFS-UHFFFAOYSA-N 450.372 5.774 0 40 JKAB Cc1cccc(Nc2nnc(S[C@H](C)c3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)s2)c1 13139521 WAXCIOIHTNHCDV-QWHCGFSZSA-N 469.661 5.866 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)NCC(F)(F)F)n2Cc2ccccc2)cc1 13141031 RGDJKOPMQSGHBM-UHFFFAOYSA-N 462.541 5.062 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1\CN(CC)Cc2c1nc1ccccc1c2C(=O)O 13357042 LBILXYKPAXDZOF-SFQUDFHCSA-N 481.390 5.860 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499494 DZUOGGALXMOEMM-MHZLTWQESA-N 484.648 5.466 0 40 JKAB CSc1ccccc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(C)c(C)c1)(C3)C2 13526708 SFSOUQBGJMGHFJ-LHUUVIGISA-N 463.643 6.045 0 40 JKAB C/C(=C/C(=O)Nc1ccc(S[C@H](C(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1)C(=O)O 13579236 ONYDBPOGSIBDOP-VJVQGEDVSA-N 480.973 5.782 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)sc(C(=O)OC)c1C 13844324 XLSFENBQRQYAOY-UHFFFAOYSA-N 492.347 5.295 0 40 JKAB CC(C)c1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(-c4nnc(S)n4C[C@@H]4CCCO4)cc3N2)cc1 13959796 IBJVGCNURCNLNI-YQVWRLOYSA-N 492.571 5.393 0 40 JKAB Cc1cc(C(F)F)nc2sc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4Cl)n3)c(N)c12 13959905 MCQYMZMOSOPOMX-UHFFFAOYSA-N 482.343 5.928 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)cc1 14095338 NNNPSJOKHGJFOP-UHFFFAOYSA-N 482.569 5.105 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N(Cc1ccco1)C1=CCCCC1 14110785 JIHZMGLLXONZOM-UHFFFAOYSA-N 452.555 5.591 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 14277332 BRTXLJYKNVBOIF-HNNXBMFYSA-N 488.440 6.759 0 40 JKAB COc1c(C)cccc1C(=O)Nc1ccc2oc(-c3cccc(I)c3)nc2c1 14278322 PQGQPAYZWWRZRE-UHFFFAOYSA-N 484.293 5.669 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(NC(=O)COc3c(Cl)c(C)c(Cl)c(C)c3Cl)cc2)c1 14278764 DFLXIVWOUKLETQ-UHFFFAOYSA-N 491.802 6.842 0 40 JKAB C[C@H](Sc1nc2ccccc2n1CCc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 14357412 WDPYXRPKTNIMJA-NRFANRHFSA-N 486.641 5.235 0 40 JKAB c1ccc(-c2csc3nc(CN4CCOCC4)nc(NC[C@H](c4ccccc4)N4CCCC4)c23)cc1 15345978 QJYQPUYTYCKEBE-RUZDIDTESA-N 499.684 5.440 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O 15882859 HDRYAANGKQTNBI-UHFFFAOYSA-N 474.788 5.840 0 40 JKAB COc1ccc(/C=C/C(=O)Oc2ccc([C@H]3N=C(O)c4c(sc5c4CC[C@@H](C)C5)N3)cc2)cc1 15947555 HJHXAMYBDYSXAP-DSXIEMECSA-N 474.582 5.929 0 40 JKAB CCc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)[C@@H](C)CC)c(Cl)cc12 16021161 SHWOFJFMOIEPLR-WNSKOXEYSA-N 471.937 5.255 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 16035785 NJDLUIAOOMCSMQ-DLBZAZTESA-N 486.615 5.246 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1ccccc1C 16362582 PPBNRKIIZJAOPK-UHFFFAOYSA-N 451.555 5.317 0 40 JKAB CCOc1cc(CNCc2ccccn2)cc(Br)c1OCc1ccc(Cl)cc1 16688451 AGIVTQMFFHHAHB-UHFFFAOYSA-N 461.787 5.765 0 40 JKAB CCOc1cc(CNCCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccccc1 16688635 KKRBEWOVMWYWKZ-UHFFFAOYSA-N 455.982 5.667 0 40 JKAB COc1cccc(C=C(C#N)S(=O)(=O)c2ccc(C)cc2)c1OCc1ccc(Cl)cc1Cl 16739892 CUCIOGOAJJALOI-UHFFFAOYSA-N 488.392 6.228 0 40 JKAB Cc1cccc(-n2c(-c3ccc(Br)cc3)nn(CC(=O)c3ccccc3)c2=S)c1 16769104 BNUNMYSITJMZNI-UHFFFAOYSA-N 464.388 6.024 0 40 JKAB COc1ccc(C=O)cc1CSc1nc2c(sc3ncccc32)c(=O)n1Cc1cccs1 16846266 JPMBEOAFJGWXSF-UHFFFAOYSA-N 479.608 5.229 0 40 JKAB COc1ccc(Br)c(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c1 18157320 YJMCTWSCOKELIL-UHFFFAOYSA-N 462.347 5.240 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(C(C)(C)C)cc3)o2)nnc1-c1ccc(Br)cc1 19927737 ITYNHOZAQXKFAS-UHFFFAOYSA-N 498.450 6.367 0 40 JKAB CCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1cc(Cl)ccc1OC 19928686 QZLAGZYVDADCHG-UHFFFAOYSA-N 456.782 5.909 0 40 JKAB O=C(CSc1nnc(-c2cc3ccccc3o2)n1Cc1ccccc1)Nc1ccc2c(c1)OCCO2 20193754 IXTDSOJAZSYORJ-UHFFFAOYSA-N 498.564 5.242 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 20347246 GDEGGJAZCZOKEA-UHFFFAOYSA-N 475.592 5.486 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccccc2Cl)cc1 20456860 SADNMUPOUBNPSI-HSZRJFAPSA-N 469.006 5.038 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 20457214 JXDSIJRQISDHIP-SANMLTNESA-N 498.620 5.323 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccc(C)cc1 20495118 AULQLMZTQKHGAK-DEOSSOPVSA-N 471.022 5.496 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1cccc(OC)c1 21005719 SJLOEGCZHLXWDY-VWLOTQADSA-N 455.514 5.043 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1c(OCc2ccc(F)cc2)ccc2ccccc12 22111115 ZSABTWAUMIFXNA-UHFFFAOYSA-N 486.572 6.231 0 40 JKAB Cc1ccc(-c2noc(CN(C(=O)[C@H]3CCCN(c4ccc(C)cc4)C3)C3CCCCC3)n2)cc1 22255765 KKWLPIFAYOWFRU-DEOSSOPVSA-N 472.633 5.931 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c(C)c1 22539604 ALKPRBJDIKFLSG-IGKIAQTJSA-N 492.685 5.304 0 40 JKAB CC1=CC(C)(C)N2C(=O)[C@@]3(SCC(=O)N3c3ccc(Cl)c(Cl)c3)c3cc(C)cc1c32 22566597 NCIDQUQCTBOGKM-QHCPKHFHSA-N 459.398 5.777 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1ccc(C)c(C)c1 22567153 OBJAKTPQMJCSGB-UHFFFAOYSA-N 459.571 5.864 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(Cc3c(F)cccc3Cl)n2)c(OC)c1 22740103 MZIULXFHGPEAOH-UHFFFAOYSA-N 482.939 6.092 0 40 JKAB O=C(NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)/C(=C/c1ccc(F)cc1)c1cccs1 24767593 JRXXDVUJFSPPGN-OVCLIPMQSA-N 480.874 5.459 0 40 JKAB O=C(c1cc(C2CC2)nc2c1nc1n2CCCCC1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 24992400 DGKSXPUYDHWCHO-UHFFFAOYSA-N 497.565 5.012 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1nc(-c2cccs2)c(NC(=O)c2ccco2)s1 28224817 BMAMQHXLHKIVIH-UHFFFAOYSA-N 494.381 6.041 0 40 JKAB Fc1ccc(-n2c(SCc3noc(-c4ccc(Cl)cc4)n3)nnc2-c2ccncc2)cc1 29287891 LSILPWXERWDYBA-UHFFFAOYSA-N 464.913 5.464 0 40 JKAB CCSc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 30856324 IHTPGDMRVZGZPW-OAHLLOKOSA-N 487.474 5.286 0 40 JKAB CC1CCN(C(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)Nc4cccc(F)c4)[C@@H](C)[C@@H]3[C@H]2O)CC1 30884209 GFAOSOYTERUXJP-WJLKHZGZSA-N 487.660 5.034 0 40 JKAB biogenic,in-vitro O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc(Br)cc1 32115388 UVEOGNHHUUUZBY-UHFFFAOYSA-N 463.665 6.441 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2s1)Nc1ccccc1F 33018393 VOJAXNFQYFTIPW-UHFFFAOYSA-N 496.545 5.539 0 40 JKAB CC(C)CCn1c(SCc2ccccc2Cl)nc2c(-c3ccccc3)cn(C)c2c1=O 33114604 JGBSAJVSKCOUMW-UHFFFAOYSA-N 452.023 6.394 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccccc3Sc3ccc(Cl)cc3)C2=O)o1 33733369 PTJKULQHOWIJNK-NDENLUEZSA-N 485.970 6.107 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 35241063 ZFQAOMAQGURLNJ-CNDUHNDJSA-N 480.004 6.716 0 40 JKAB Fc1ccc(N2CCN(c3nc(-c4ccccc4)nc4nc(-c5ccccc5)oc34)CC2)cc1 35681905 KQBHHIKYPMSMSN-UHFFFAOYSA-N 451.505 5.418 0 40 JKAB O=C(c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1)N1CCN(Cc2ccc(F)cc2)CC1 36617857 GYTOFACODXKFMF-UHFFFAOYSA-N 488.510 5.203 0 40 JKAB Cc1nc(NC(=O)C(C)(C)C)sc1-c1csc(Nc2ccc(OC(F)(F)F)cc2)n1 40556429 BVSDDAXLGMZJFH-UHFFFAOYSA-N 456.515 6.202 0 40 JKAB CCOc1ccc(-c2csc3c(=O)[nH]c(N4CCC(Cc5ccccc5)CC4)nc23)cc1OCC 48989248 JYSXGSZCKFPREN-UHFFFAOYSA-N 489.641 5.908 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NCCC5=CCCCC5)C4)nc23)cc1 49421269 HEFGPHFARXBGRD-OAQYLSRUSA-N 476.646 5.183 0 40 JKAB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 51347571 HLOVBOMRFHSFEN-HFRKPDEISA-N 488.672 5.564 0 40 JKAB COc1cccc(-c2csc3ncc(C(=O)Nc4ccccc4Sc4ccccc4)c(=O)n23)c1 64787963 XWROPSYAARPSCI-UHFFFAOYSA-N 485.590 5.835 0 40 JKAB CCCCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 64986202 IPEIWHUDGHPYBS-VWLOTQADSA-N 499.032 5.586 0 40 JKAB Cc1cc2c(cc1C)N=C(c1ccc(F)cc1)CC(SCC(=O)Nc1ccc(C)c(F)c1)=N2 65026518 MBHWCUGYISGRQH-UHFFFAOYSA-N 463.553 6.816 0 40 JKAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OC(C)C)cc2)cc1 96114104 YOUWZPCGBRZDPP-OZXSUGGESA-N 471.509 5.120 0 40 JKAB biogenic O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 96865462 VPLUCBBKRGKJAS-IUSWYHAMSA-N 494.507 5.152 0 40 JKAB C[C@]12CN(Cc3ccc(Br)cc3)C[C@@](C)(CN(C(=S)Nc3ccccc3)C1)C2 100333286 CWEMGAJCWZDUJU-GOTSBHOMSA-N 458.469 5.380 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 100768265 UDFXPIPQZSBISS-XLGIIRLISA-N 490.625 5.009 0 40 JKAB O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(F)cc1 101017867 ROZWSZSAKLHHIJ-OAQYLSRUSA-N 480.330 6.032 0 40 JKAB C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1cccs1 102253177 JUJWONNMXYHFAG-ZQDZILKHSA-N 464.081 6.694 0 40 JKAB CCOC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=O)O 102647903 HBRNVJPGPIDHOC-BHIYHBOVSA-N 455.576 5.462 0 40 JKAB Cc1cccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(C)cc2C)c1 104785962 FPLFGQVORGUZLR-DXBVXKBHSA-N 457.599 5.411 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OCC 106717896 REAUFCXHCOICJU-NDENLUEZSA-N 466.386 6.417 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Br)cc3)cc2Cl)c(C)c1 107643818 QQCKDJQYOCAMKN-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118924308 UOLJGJFAVGOXAH-LATSHZGPSA-N 458.771 8.676 0 40 JKAB CSc1cccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 197660977 CHHJTBUCKPKDOI-UHFFFAOYSA-N 461.008 5.280 0 40 JKAB O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3F)nsc2C(F)(F)F)c(F)c1 217541001 PSUHZRYVUSVFCF-UHFFFAOYSA-N 495.828 6.496 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222586186 FBLLXZFPVHOXFS-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223056136 QJHWLDDXFQMSET-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223065921 BODGAFXQMSODCF-RTBURBONSA-N 459.030 5.348 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 223358604 WZRUTAGRCMHKFB-VAVYLYDRSA-N 470.657 5.709 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c(Br)c1 223364272 ICAIGOTXWIGUBU-GOTSBHOMSA-N 494.414 6.178 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 223412515 RHZNWLUIRDJBLZ-GOSISDBHSA-N 481.489 5.950 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)ccc2Cl)c1 223428155 QZJQZJDGFFUUHN-LJQANCHMSA-N 471.022 5.865 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 223760768 UGAQMFAVRINZFE-WNCULLNHSA-N 490.619 5.376 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(CC)cc1 223847315 YTEWXKWFHSPOLF-DEOSSOPVSA-N 477.476 6.212 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2C)c2ccc(C(C)C)cc2)cc1 223906821 PPXKAIRZKADMOV-UHFFFAOYSA-N 494.657 5.126 0 40 JKAB C[C@@H]1CCCN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)cn2)C1 223998457 OJLBUQSSIHYFIZ-LJQANCHMSA-N 457.087 6.160 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)ccc1Cl 224026779 JTLVMUKZIMEEKT-RPBOFIJWSA-N 489.000 5.740 0 40 JKAB COc1ccccc1Oc1ccc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)cn1 224028735 WRVPOPKBFCVDAI-UHFFFAOYSA-N 467.566 5.056 0 40 JKAB COc1cc(NC(=O)c2ccc(OC)c(COc3ccc(C)c(C)c3)c2)c(OC)cc1Cl 224296392 WPHKMDSNLXHGPL-UHFFFAOYSA-N 455.938 5.814 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1 224315627 KXJOREKENKECPZ-NDEPHWFRSA-N 490.619 5.459 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 224363120 WUIVGVZDIQBLIN-HSZRJFAPSA-N 477.045 5.579 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224444351 MDRUFAUYSTXUJN-MHZLTWQESA-N 474.620 5.622 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 224516763 OKFBCCYJDDFXGX-DEOSSOPVSA-N 475.460 6.019 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1cccc2ccccc12 224631556 XYNXCMKWBZPTNT-UHFFFAOYSA-N 466.364 7.377 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3C)cc2)c(C)[nH]1 224660335 NMFPGZKGOAICEK-FTJBHMTQSA-N 454.599 6.304 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1 224666371 MSQXFQUDHBZJMI-SXOMAYOGSA-N 482.653 6.916 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 224700354 JOOGLECUWAATIA-HSZRJFAPSA-N 461.071 5.461 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224737076 VNIFILARRAPRIM-XMMPIXPASA-N 499.438 5.537 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 224814276 NVZRWMYATNXDPJ-INIZCTEOSA-N 453.435 5.170 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1C1CCCCC1 224867148 PZUIWBOESFAGRZ-LOSJGSFVSA-N 481.065 6.541 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)ccc1F 224915606 KNHKXFPGNAWPEZ-SVBPBHIXSA-N 470.617 6.422 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225137043 DPBMUWSJTGOANV-NDEPHWFRSA-N 472.629 5.019 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 225215916 OHHGZFNQXNXDBN-NDEPHWFRSA-N 474.620 6.168 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 225216389 PUPLNIPQDWGRNK-VWLOTQADSA-N 470.654 5.624 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 225283281 RNCIPTDLPVBQSD-LJAQVGFWSA-N 486.656 5.745 0 40 JKAB C[C@@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1 225572050 PBVPDGMTCGODSE-OAQYLSRUSA-N 454.586 5.156 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225618876 KCIQDVRWVWIJCN-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(OC)cc1 225629949 DNLLVBQOCFNNLH-YADARESESA-N 475.029 5.230 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 225713453 DGTNPNORBJOFQC-WZONZLPQSA-N 463.449 5.875 0 40 JKAB CC[C@@H]1CCCCN1C(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 239412591 SXVVVGYHRLCGQG-DYEKYZERSA-N 491.377 5.772 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2cccc(F)c2F)C1 257223168 DWFMHALKJLHHJP-DNQXCXABSA-N 486.946 5.002 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c5c(cccc35)CC4)Oc3cc(C)ccc32)cc1 260853215 VWYUIJFPKUFGTN-HHHXNRCGSA-N 498.604 5.150 0 40 JKAB Cc1cc(OCCCCCC(=O)O)c2c(=O)c(-c3ccc(OCCCCC(=O)O)cc3)coc2c1 263583704 ULEMAQWKCUPDED-UHFFFAOYSA-N 482.529 5.426 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)c1nc([C@H]2CCCN2Cc2ccccn2)n2ccccc12 306144725 ZNFFBJCMMLLOQY-JOCHJYFZSA-N 479.506 5.015 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1NC(=O)c1ccc(Cl)cc1 408562270 YPLSNEDQXGEHBG-UHFFFAOYSA-N 466.893 5.070 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)ccc21 408576347 SPSYEOQQLVFBEY-UHFFFAOYSA-N 459.593 6.625 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ccc3ccccc3c2)sc2c1CC[C@@H](C(C)(C)C)C2 408599832 LWLHJJJDRNAUPL-LJQANCHMSA-N 481.683 6.960 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)c1C 408635886 JAKNBPJHDMMJIG-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)c1 408653879 GBLJLQQUTBCKKY-JOCHJYFZSA-N 494.547 5.475 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc3ccccc3c2)nc1-c1cccc(Cl)c1 408697859 LYMPDJKGNXFCIH-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB CCCCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408799026 JPSMJFLDXNECRJ-ZLNHBXDISA-N 499.700 8.073 0 40 JKAB COc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2)N([C@H]2CCCC[C@H]2C)C1=O 408801121 TZIPVQSPMCTOME-PZHWKISDSA-N 457.619 6.902 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409006525 KFGOKDFMQKOSND-MFOYZWKCSA-N 451.375 5.049 0 40 JKAB COc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1 409017485 RSAOCUXWKDTGHJ-LLVKDONJSA-N 454.335 5.256 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1c1cccc(Cl)c1 409073706 HWAUXPVQPNLIQZ-KEBDBYFISA-N 473.743 6.323 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)cc1 409088297 KUGXDBLGSXXOEB-UHFFFAOYSA-N 483.424 6.534 0 40 JKAB CCOc1ccc(NCc2c(OCc3ccc(Br)cc3)ccc3ccccc23)cc1 409114840 JNVAQBAMEQDRMF-UHFFFAOYSA-N 462.387 7.192 0 40 JKAB CCOc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCc1cccc(Cl)c1 409120229 SNNQIALPVUIMNB-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccc(OC(=O)c2ccccc2)cc1 409174765 UTOITLVANORHPG-UHFFFAOYSA-N 493.540 6.222 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)o1 409178656 MKZHJBJJEOGMRV-UDWIEESQSA-N 468.918 5.284 0 40 JKAB Fc1ccc(COc2c(Br)cc(CNc3ccc(F)cc3)cc2Br)cc1 409207210 TWPVPJQVFLRFEH-UHFFFAOYSA-N 483.150 6.681 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O)Nc1cccc(F)c1 409237980 JRABNSWHAFGRLV-WSDLNYQXSA-N 496.947 5.733 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409351666 YCSCXGHABOPYEQ-INIZCTEOSA-N 494.020 5.326 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1C 409364345 WKDIHFBQYXXOOR-UHFFFAOYSA-N 481.474 6.077 0 40 JKAB C[C@H](NC(=O)NCc1ccccc1OCC(F)(F)F)c1ccc(NC(=O)c2ccc(F)cc2)cc1 518363709 MOJUTNUKMUVFEM-INIZCTEOSA-N 489.469 5.580 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C 605705264 CVPGTSZIDQGGGX-HPIMZPRCSA-N 488.709 6.325 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)C3CCCC3)CC2)C(=O)N1 643580052 PGMCAIAPAXAJCR-VWLOTQADSA-N 468.682 5.512 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@@]12C 1529382431 PYXFVCFISTUSOO-BEZAMKIKSA-N 460.743 6.501 0 40 JKAB CC(C)OC(=O)CCC/C=C/C[C@H]1[C@@H](O)C[C](O)[C@@H]1/C=C/C(F)(F)COc1ccccc1 1560410021 NMRGRJUSQYXBAJ-LQPWRTMCSA-N 451.530 5.227 0 40 JKAB Cc1cc(C)n(-c2nc(Nc3ccc(Cl)cc3)nc(Nc3ccc(Br)cc3)n2)n1 682687 WILVAIBPQULGHM-UHFFFAOYSA-N 470.762 5.577 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)cc1Cl 707578 GLIVOSQMCRVOKJ-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 865674 LCNWJIDOXHGZSB-CVEARBPZSA-N 469.294 5.780 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F)N1CCSCC1 867040 MLXIHIJZXUEDAB-STQMWFEESA-N 465.328 5.039 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccc(Cl)cc2)cc1 982941 CNPVCZGYUMGLMI-UHFFFAOYSA-N 491.012 6.149 0 40 JKAB CCOC(=O)c1oc2cc(OC(=O)c3ccccc3C)ccc2c(=O)c1-c1ccc(OC)cc1 1322831 DTBZWTFQZVCEBQ-UHFFFAOYSA-N 458.466 5.173 0 40 JKAB biogenic COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 1353904 AJPUUOLBMBCAMS-SANMLTNESA-N 474.582 5.292 0 40 JKAB Cc1ccccc1CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 1378230 DQIOZEVDLZOYKS-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Br)cc1 1413863 WDNPUAAPWKHVLS-UHFFFAOYSA-N 452.333 5.384 0 40 JKAB CCCCc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4ccccc4C)c(C)c3c2=O)cc1 1789783 XJDJDRJCIKVCOV-UHFFFAOYSA-N 488.613 5.308 0 40 JKAB Cc1ccc(-c2cc(C(=O)Oc3cccc(-c4cnc5ccccc5n4)c3)c3ccccc3n2)cc1 1798900 DJIRSRHUZHXGIH-UHFFFAOYSA-N 467.528 7.040 0 40 JKAB Cc1cc(Oc2coc3cc(OC[C@@H](O)CN(C)Cc4ccccc4)ccc3c2=O)cc(C)c1Cl 1811017 AZGZIBHELOPTBC-NRFANRHFSA-N 493.987 5.727 0 40 JKAB COc1cc([C@@H]2Nc3ccc(Cl)cc3[C@@H](c3ccccc3)O2)cc(Br)c1OC 1820634 AGQWTHPBLXQOFQ-IFMALSPDSA-N 460.755 6.350 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c3ccccc3n2)cc1 2085364 YHZDDPWUUVALBA-MRXNPFEDSA-N 485.609 5.838 0 40 JKAB Cc1cc(CSc2nc3ccccc3s2)c(C)cc1CSc1nc2ccccc2s1 2278114 KFGYRLWTIGIPBF-UHFFFAOYSA-N 464.706 8.107 0 40 JKAB O=C1C(Nc2ccc(Br)cc2)=C[C@H](c2ccccc2)N1c1ccc(Br)cc1 2338591 VPDMIFBMKKHBHS-OAQYLSRUSA-N 484.191 6.296 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3F)n2-c2ccc(C)cc2)cc1 2339127 QGFUDPAEMRXCIP-UHFFFAOYSA-N 462.550 5.333 0 40 JKAB CCOC(=O)CCc1c(C)c2ccc(OCC(=O)c3ccc(-c4ccccc4)cc3)cc2oc1=O 2367031 RJHGTBNJKSLHRZ-UHFFFAOYSA-N 470.521 5.526 0 40 JKAB Nc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(Br)cc1 2374054 CZTWQFROCQDCAU-UHFFFAOYSA-N 473.330 5.275 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(F)cc1)N(c1nnc(CC(C)C)s1)C3=O 2435414 NDJGZEDIXHUIIJ-OAQYLSRUSA-N 463.534 5.349 0 40 JKAB CCCN(CC(=O)Nc1ccc(Br)cc1F)CC(=O)Nc1cc(Cl)ccc1Cl 2646167 SLMNDBOVTURGSL-UHFFFAOYSA-N 491.188 5.184 0 40 JKAB COc1cc2c(=O)c(S(=O)(=O)c3ccc(C(C)C)cc3)cn(Cc3ccc(C)cc3)c2cc1OC 2694392 BPEKNLFKELJMOK-UHFFFAOYSA-N 491.609 5.332 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)cc(C)c4)cc3N2)cc1OC 3012108 AQLGTIKQXNJCMA-UWJYYQICSA-N 474.483 5.430 0 40 JKAB O=C(N[C@H](Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccc(Br)cc1 3147786 SCPPNIFGLQBMCT-AWEZNQCLSA-N 456.982 5.641 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)Nc1cccc(F)c1 3295636 DISWKHHTOJQXCG-UHFFFAOYSA-N 489.414 6.083 0 40 JKAB CCC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCc3nnc(-c4ccccc4)o3)c2C1 3310416 WOCYTVHLAAGYDL-LJQANCHMSA-N 455.558 6.183 0 40 JKAB Cc1sc2ncnc(Sc3ccccc3C(=O)N3CCN(c4ccccc4)CC3)c2c1C 3412104 ZEUBKSYRLLMPDN-UHFFFAOYSA-N 460.628 5.422 0 40 JKAB Cc1nc(SCc2cc(=O)oc3cc(C)c(Cl)cc23)c2c(-c3cccs3)csc2n1 3428065 UZBRUWSCIOGJEQ-UHFFFAOYSA-N 471.028 7.089 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2ccccc2)cc1Cl 3444181 PEHPBZLNEDWUBS-UHFFFAOYSA-N 476.989 5.278 0 40 JKAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C(=O)OCC(=O)Nc1ccccc1OC(F)F 3447561 CBLLPVCDTRAMOU-UHFFFAOYSA-N 498.313 5.252 0 40 JKAB CCN(CC)Cc1nc(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c2c(C)c(C)sc2n1 3534228 APSVWTNGIRCCGG-UHFFFAOYSA-N 473.693 5.357 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCc2nc3ccccc3[nH]2)cc1 8657340 GAQJBHLVMDCEKP-UHFFFAOYSA-N 457.559 5.332 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 8742362 YMCCXZVTSUZIAT-UHFFFAOYSA-N 485.506 5.821 0 40 JKAB Cc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)nc3ccccc32)cc1 8752931 YXTMPSZLFOAJEP-HXUWFJFHSA-N 493.529 6.353 0 40 JKAB Cc1cccc(C)c1OCCCn1c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21 8755089 GNFNJHYSORKWJN-NRFANRHFSA-N 474.004 6.296 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3cccc(OC)c3)CC2=O)cc1 8871514 RSALODUKLFOYHD-NRFANRHFSA-N 455.558 5.207 0 40 JKAB COc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc2ccccc2c1Br 8901030 WEAKCTWKMVBMPV-UHFFFAOYSA-N 481.371 6.177 0 40 JKAB COc1cccc(CN2C(=O)N(c3ccccc3)[C@@H](N(O)C(=O)Nc3ccccc3)C2(C)C)c1OC 8926390 XYPMLINVDKHTKU-DEOSSOPVSA-N 490.560 5.174 0 40 JKAB Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)ccc4C)cc3)CC2)cc1 9063147 XYFPMBFXCNLGIA-UHFFFAOYSA-N 491.657 5.263 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1 9064771 BYLXICOJXJPNIQ-UHFFFAOYSA-N 453.926 5.977 0 40 JKAB COc1cccc(-c2nc3c(c(SCc4ccccc4C)n2)Cc2c(CO)cnc(C)c2O3)c1 9116483 OAGYROOZLZUFGY-UHFFFAOYSA-N 471.582 5.645 0 40 JKAB CCOc1ccc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2Cc2cccnc2)cc1 9124133 BWNFWZAFGOCPQV-VWLOTQADSA-N 474.948 5.283 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1c(COc2ccccc2)nc2ccccc21 9244704 HVHJJPIVNRDVNP-UHFFFAOYSA-N 499.489 5.298 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccc(C)cc2)cc1 9308117 QFCBTTGQSKUEHH-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1 9409013 YALZOQZOAOZQNF-HHHXNRCGSA-N 471.557 6.080 0 40 JKAB CCOC(=O)c1ccc(Oc2c(-c3ccc(OCc4ccc(F)cc4)cc3O)n[nH]c2C)cc1 9410018 NXVAWXXNZAISQT-UHFFFAOYSA-N 462.477 5.778 0 40 JKAB CCn1cc(S(=O)(=O)c2ccc(C)cc2C)c(=O)c2cc(F)c(N3C[C@H](C)C[C@@H](C)C3)cc21 9435414 OZNIYVRDVFUKHY-QZTJIDSGSA-N 470.610 5.092 0 40 JKAB COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(Cl)ccc2Cl)c1 9518421 MQTPUFGHXLDTLW-UHFFFAOYSA-N 485.323 6.261 0 40 JKAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1 9569279 OYMBYPPVGLHPSK-UHFFFAOYSA-N 478.467 5.238 0 40 JKAB Cc1ccc(-c2noc(CN(C(=O)c3c(-c4ccccc4Cl)noc3C)C(C)C)n2)cc1 9582040 GDOXCKFZNIBNAB-UHFFFAOYSA-N 450.926 5.713 0 40 JKAB CC(=O)c1ccccc1NC(=O)COc1ccc2c(=O)c(-c3ccccc3Cl)c(C)oc2c1 9779474 RABOEJUETYLGSF-UHFFFAOYSA-N 461.901 5.642 0 40 JKAB Cc1cccc(-c2nc3c4ccccc4nc(NCCCN4CCN(c5ccccc5F)CC4)n3n2)c1 9831176 QSUJGQHMNMEZLI-UHFFFAOYSA-N 495.606 5.016 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)N[C@@H](C)c2ccco2)n1-c1ccccc1 9835725 NIKPTBVVSCJPPI-IBGZPJMESA-N 462.575 5.026 0 40 JKAB C[C@H](SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc(N)nc(Nc2ccccc2)n1 9884198 UCOJELWUHWUUFS-JTQLQIEISA-N 483.812 5.591 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1Cl 10119217 RMZHIPUNDPWGTB-UHFFFAOYSA-N 453.325 6.052 0 40 JKAB CC(C)(C)c1cc(CCC(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)cc(C(C)(C)C)c1O 10294318 CLJIUAKSEFMYJW-UHFFFAOYSA-N 480.649 5.503 0 40 JKAB Cc1cc(C(=O)Nc2ccccc2Sc2ccccc2)ccc1NS(=O)(=O)c1ccccc1 10330397 DLKBBAZEQQWQPC-UHFFFAOYSA-N 474.607 6.199 0 40 JKAB COc1cc(-c2nc(-c3cc(C)sc3C)c(-c3cc(C)sc3C)[nH]2)cc(OC)c1OC 12445322 RPGPUTSYNIIOPQ-UHFFFAOYSA-N 454.617 6.793 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)c(OC)c1 12476666 FNIBJHNAGJIQIJ-SANMLTNESA-N 496.629 5.120 0 40 JKAB CCOc1cc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCCOc1ccccc1 12483232 OWEUYMQVFMJIIY-BITABPLHSA-N 463.618 5.878 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 12565512 NYLMXLAJTBQSSY-BVYAJCBJSA-N 450.321 6.655 0 40 JKAB CCOc1ccccc1NC(=O)NC1C[C@@H]2CCC[C@H](C1)N2CC(=O)Nc1c(CC)cccc1CC 12643818 UJXBKUDDTZQVIK-CWAQXLGLSA-N 492.664 5.356 0 40 JKAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 12746501 QUOYCEIKMHBCHL-UHFFFAOYSA-N 457.910 5.809 0 40 JKAB O=C(NC1CCCC1)[C@H](c1cccnc1)N(C(=O)c1ccco1)c1cccc(C(F)(F)F)c1 13025277 BVTPOZXTHCSJJF-NRFANRHFSA-N 457.452 5.140 0 40 JKAB Cc1ccc(C(=O)N(c2ccc(F)cc2)c2nc3ccccc3s2)cc1NC(=O)c1ccco1 13062966 MDFYGMVKHCZPSV-UHFFFAOYSA-N 471.513 6.568 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1cc(C)n(Cc2cccs2)c1C 13130748 LYLZRFPPYARHLU-UHFFFAOYSA-N 486.952 6.010 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2-c2ccccc2C(C)C)cc1 13141887 TWKNHFGUZMGZDY-UHFFFAOYSA-N 486.597 5.826 0 40 JKAB COc1ccc(CCn2c(-c3ccccc3OC)cs/c2=N\c2cccc(C)c2)cc1OC 13146136 KHCHSZYJCRIKBO-DQSJHHFOSA-N 460.599 6.026 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500265 ZFCSYANUBUUWNB-JOCHJYFZSA-N 464.639 5.039 0 40 JKAB COc1ccc(OC)c([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(C)c2)c1 13502199 YGMNEISEZWTXPB-HHHXNRCGSA-N 487.600 5.244 0 40 JKAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1Br)OCCO3 13503637 MBDBNAFNPZFXAE-UHFFFAOYSA-N 459.365 5.062 0 40 JKAB CC1(C)Cc2c(c(N3CCCC3)nc3sc(C(=O)Nc4ccccc4Cl)c(N)c23)CO1 13554360 XUVGSFGVEVXPRD-UHFFFAOYSA-N 456.999 5.236 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)c(C)c3)ccc21 13679492 LFGOEUINOYYENO-UHFFFAOYSA-N 483.593 6.176 0 40 JKAB CC(C)c1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cccc3ccccc23)cc1 13734977 DNCDUSLPKFBOPF-UHFFFAOYSA-N 461.675 5.885 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1OC 13770431 JNDNTHLSCNZKQY-FQRUVTKNSA-N 478.932 5.718 0 40 JKAB O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccc(OCc2ccc(Br)cc2)cc1 13925190 SVGSYBCSLYSZRV-BKUYFWCQSA-N 468.734 6.026 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)c(C)c1 14270894 WBPRLERBUPXKID-UHFFFAOYSA-N 459.527 5.010 0 40 JKAB O=C1C[C@H](c2cccc(OC3CCCC3)c2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1 15082273 KBWWXVQADZFJDO-LJQANCHMSA-N 451.519 6.048 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1ccc(C)cc1 15947848 KDIVQULVXCNGMA-IQMFZBJNSA-N 462.571 5.838 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1 16215158 RLSPRGBTYOYISQ-UHFFFAOYSA-N 452.539 5.519 0 40 JKAB Cc1cc(C)c(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)c(C)c1 16732591 AEPBNKDVVJJSRD-IWIPYMOSSA-N 462.578 5.235 0 40 JKAB COc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)ccc1OC(=O)c1ccccc1 17085933 NUHARSAOPVLPPR-MHECFPHRSA-N 490.625 5.981 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936027 JEAQLSKPNKKWTR-QFIPXVFZSA-N 492.519 5.105 0 40 JKAB COc1cccc(C(=O)Nc2ccc(N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2)c1 20405676 SRCCPXGWDLDPSG-UHFFFAOYSA-N 490.913 5.341 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 20494563 UHDAHLGZGRDMPP-UHFFFAOYSA-N 461.008 5.814 0 40 JKAB O=S(=O)(N[C@@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1)c1ccc2c(c1)CCCC2 20530537 SRQRIHLRCKAMDJ-QHCPKHFHSA-N 479.989 5.337 0 40 JKAB O=C(Nc1nccs1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(Cl)cc1 20616540 AJVZVFYBKFPQHG-NKFKGCMQSA-N 460.740 5.790 0 40 JKAB CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCCC(C)C)c(OCC)c1 20633504 CFWATBRLNWKIRE-RUZDIDTESA-N 463.578 5.712 0 40 JKAB Cc1cc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc(C)c1I 21596021 WFIOUWGQJWSKGX-UHFFFAOYSA-N 495.316 5.934 0 40 JKAB S=c1[nH]nc(-c2ccncc2)n1NCc1c(OCc2ccccc2Cl)ccc2ccccc12 22110686 FECYDLWCMHMQOA-UHFFFAOYSA-N 473.989 6.132 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](C)c3ccc(C)cc3C)c2)cc1 22532082 RARGZJNSICQQKO-SFHVURJKSA-N 456.995 5.557 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)C(C)(c1ccccc1)c1ccccc1 22712813 OXZKBRMSNUDLEC-UHFFFAOYSA-N 476.576 7.065 0 40 JKAB O=C(Nc1ccc(Br)cc1I)c1c(F)c(F)c(F)c(F)c1F 22750135 MBTVGNNKMYGFOI-UHFFFAOYSA-N 491.979 5.002 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(Cl)c(Cl)c1 22751169 LCJGCGGBUMEZMN-UHFFFAOYSA-N 492.840 7.050 0 40 JKAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 22790520 YFGJZVPOXSHOIU-NRFANRHFSA-N 464.009 5.031 0 40 JKAB Cc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)cc1C 24986303 ZDLOVKYVBOSHOL-UHFFFAOYSA-N 463.386 5.592 0 40 JKAB CSc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)N1CCCCC1 26115634 RRCZNUZRPHLSIH-UHFFFAOYSA-N 494.682 5.426 0 40 JKAB CSc1ncc(Br)c(C(=O)NC[C@H](c2ccc(C(C)C)cc2)N2CCCCC2)n1 28292751 AICCOWPKFWJCEY-LJQANCHMSA-N 477.472 5.041 0 40 JKAB C[C@@H]1[C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc3c(cc2O[C@@H]1N1CCOCC1)OCO3 31860884 SICREJOSBMSSEJ-ISCRSJHHSA-N 481.633 5.535 0 40 JKAB COc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 31903644 BLLCYGKACCKUER-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)F)cc1 32100908 NTHPVBMNDKAJLA-AREMUKBSSA-N 482.502 5.279 0 40 JKAB CC(C)c1ccccc1NC(=O)Cn1cnc2cc(-c3ccc(Br)cc3)sc2c1=O 32727466 OAYHRQYUMZDLLS-UHFFFAOYSA-N 482.403 5.650 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cccc(C)c4)cc3s2)cc1 33018486 TVAAANWNCQZQEV-UHFFFAOYSA-N 478.599 5.988 0 40 JKAB COc1ccc([C@@H]2NC[C@@H](c3ccccc3)c3c2[nH]c2ccccc32)cc1OCc1ccccc1 40013425 KWRPUAOQVCRDMV-QCDSWUKFSA-N 460.577 6.580 0 40 JKAB Cc1nc(NC(=O)C[C@@H]2CCCCO2)sc1-c1csc(Nc2ccc(OC(F)(F)F)cc2)n1 40556454 REPSQGGGIIBRQQ-HNNXBMFYSA-N 498.552 6.115 0 40 JKAB CCc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)CCc4ccc(OC)cc4)cc3)cn2)cc1 49421917 ORSWVDAOZJWHFU-UHFFFAOYSA-N 482.584 5.326 0 40 JKAB Cc1sc(CNC(=O)N(CCN(C)C)Cc2ccccc2F)nc1-c1ccc(Cl)cc1 58305642 HSSLNPSXGMBTEN-UHFFFAOYSA-N 461.006 5.184 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2o/c1=N\c1ccc(OC(F)(F)F)cc1 67294567 LFPGHFNPDOQYRQ-IADYIPOJSA-N 458.823 6.470 0 40 JKAB Cc1nc(Cc2ccccc2)sc1C(=O)Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1 68739835 TXYODGUNLFDOIC-UHFFFAOYSA-N 481.574 5.235 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 69777157 DHKYVWUQUKMCMO-UHFFFAOYSA-N 471.365 6.200 0 40 JKAB COc1ccc(C(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)cc1Br 72228725 HOWYIHONMNXLSM-UHFFFAOYSA-N 485.407 5.739 0 40 JKAB COc1c2c(cc3c1[C@H](C[C@@H](O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)N(C)CC3)OCO2 72332786 KIIPWXWTCHRTLY-PUZWTLIVSA-N 479.661 5.980 0 40 JKAB biogenic COc1cccc([C@H]2CC(c3c(-c4ccccc4)c4cc(C)ccc4[nH]c3=O)=NN2C(C)=O)c1 79098402 WMUSAHPFPILVKZ-RUZDIDTESA-N 451.526 5.210 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccccc3Oc3ccccc3)cc2)cc1 89365296 CQINJQWRYHTBST-UHFFFAOYSA-N 489.549 5.532 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2C)ccc2ccccc12 101189167 ZUXCVZSTQKSNLY-UHFFFAOYSA-N 452.967 5.240 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2cccc3ccccc23)C(=O)N1Cc1ccc(F)cc1 106690053 NJUBJAWHNMPEDC-QQXSKIMKSA-N 469.537 6.794 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 106721609 MEKIJVGJJBEGOZ-UUYOSTAYSA-N 488.367 6.948 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N12 108521283 GPTGDOKEXAVNIW-LCQQBMRFSA-N 480.539 5.086 0 40 JKAB C[C@H](Nc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 110555606 NIHUPTCLYMYRKC-BOSXTWCSSA-N 456.995 6.064 0 40 JKAB CCOc1ccc(CCCNC(=O)c2ccc(CN3CCCc4ccccc43)cc2)cc1OC 216334906 TYIPMPMHJMQGMQ-UHFFFAOYSA-N 458.602 5.409 0 40 JKAB CS(=O)(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c(Cl)c1 216453809 QMPBLNZGDCEMHF-UHFFFAOYSA-N 451.331 5.410 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4sncc4c3)cc2)cc1Cl 222739012 ZCNOAXLIKJRHCP-UHFFFAOYSA-N 487.990 5.076 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 222985158 IZECWLXGLPQREB-CQSZACIVSA-N 471.812 5.358 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C(=O)COc2ccccc2)cc1 223366048 QXAHGJQWOBZVIZ-SSEXGKCCSA-N 494.591 5.161 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 223478152 JTVWXRBOEUCOHJ-HXUWFJFHSA-N 469.840 5.911 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 223632405 FMDQCUHESOXMAK-QFIPXVFZSA-N 477.070 5.553 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 223674865 CNWJCDNHKGEHRD-FQEVSTJZSA-N 465.421 5.137 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223749542 GVSUEHJHOSXIFP-FTJBHMTQSA-N 469.614 5.129 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n(-c2ccccc2)c1C 223879163 KHMANEPLYWCGJN-CLJLJLNGSA-N 454.599 5.680 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223919133 VTRXKMMCZMVTFQ-UIOOFZCWSA-N 498.608 5.371 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2Cl)c(C)c1 223964662 JXWPFAGWBRUIJA-UHFFFAOYSA-N 477.413 5.384 0 40 JKAB C[C@H]1C[C@H](C)CN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)cn2)C1 224018238 HXEVLNFGGBXYQK-OALUTQOASA-N 473.086 5.252 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)c1 224222430 QOZPOTMOSYADDU-RPBOFIJWSA-N 469.566 5.614 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224479156 IGUMLMJDRIAURP-BJKOFHAPSA-N 480.420 7.134 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccccc3)o2)N1c1ccc(Br)cc1 224509136 MBKLQTJNPCJRPE-PKTZIBPZSA-N 476.399 6.281 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 224518720 FIJLAGBANGTIRT-OAQYLSRUSA-N 483.461 5.179 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224841315 CQTUUKJSMCDZMN-NDEPHWFRSA-N 488.603 5.212 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224841323 VZBDEOGDIBNXMU-MUUNZHRXSA-N 456.630 5.319 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)ccc1F 224897166 MOCLONWEDFIOIT-KAYWLYCHSA-N 470.617 6.173 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1Cl 224973492 OZHJIWDILGMTSK-BJKOFHAPSA-N 467.038 6.227 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)s2)ccc1NC(=O)C(C)(C)C 225091671 WVOPXRJXTLFNDQ-VXKWHMMOSA-N 480.659 5.622 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 225247749 APVPBXBWMGCXJO-HUUCEWRRSA-N 471.812 5.358 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1 225335692 ABQHCVUPKAYBDR-LOSJGSFVSA-N 455.587 5.232 0 40 JKAB CC(C)Oc1ccc(CNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225447380 IQUXZYLGYCTQEP-UHFFFAOYSA-N 460.643 6.489 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1 225532845 RDONHWJCQKMBBN-KAYWLYCHSA-N 481.625 5.182 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225573295 DFAXOTPWORKQOK-NVQXNPDNSA-N 450.667 5.947 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 225582300 UEWFQNJAKWKQBQ-GBXCKJPGSA-N 475.098 6.243 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 225640612 DFBNXSITKMOOOK-MUUNZHRXSA-N 485.027 5.812 0 40 JKAB CC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)c2ccccc12 225753088 FNRTZWJFIJRNKA-QGZVFWFLSA-N 456.413 7.774 0 40 JKAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cccc(-c4csc(C)n4)c3)ccc21 226095029 FVVWXJPFZRQLBN-UHFFFAOYSA-N 468.604 5.098 0 40 JKAB CC1(C(=O)N2CCC[C@H](Cc3cccc4ncccc34)C2)CCN(C(=O)c2ccc(F)cc2)CC1 257217378 CYRYSMQFMMBDCF-OAQYLSRUSA-N 473.592 5.098 0 40 JKAB COc1cccc(Nc2ncccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2nccn4cccc24)C3)c1 257217455 CZAXNAROWZFDTM-VXKWHMMOSA-N 467.573 5.107 0 40 JKAB O=C(c1ccc(Cc2cccc(F)c2)nc1)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1 257231973 GIVZYMCBWZJXCD-SANMLTNESA-N 455.533 5.758 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3cc(F)ccc3C)C2)ccc1Cl 257232070 GJHSVYOCFUABBM-MHZLTWQESA-N 489.031 5.006 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCCn4ccc(C)n4)cc3)CC2)c(C)c1 257276358 NTIVGFDAJXQNGN-LJAQVGFWSA-N 477.649 5.073 0 40 JKAB C[C@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CCc3cccc(Cl)c3)CC(=O)O)ccc2O1 257278969 OEKSZNYRXRQXOW-MHZLTWQESA-N 481.951 5.185 0 40 JKAB COc1cccc(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)c1OCc1ccccn1 257280272 OKFYEJFOKFMHGB-UHFFFAOYSA-N 467.569 5.312 0 40 JKAB CCOc1ccc2nc(NC(=O)CN3CCC[C@@H]3Cc3c(C(=O)O)sc4ccccc34)sc2c1 257324556 WPFYIZZXNQOENK-OAHLLOKOSA-N 495.626 5.254 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)NCCSCc3c(Cl)cccc3Cl)cc2)cc1 408548451 RVROBEQBLIIDQA-UHFFFAOYSA-N 476.494 7.257 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCc3ccc(Cl)cc3Cl)n2)cc1OC 408548490 SQOFAUHWNBWKQM-UHFFFAOYSA-N 475.319 6.779 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1NC(=O)c1cccc(Cl)c1 408550056 AZHVFVYCOMLTAM-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1NC(=O)c1cccc(Cl)c1 408557950 OZMQFOUAABDVGY-UHFFFAOYSA-N 472.994 5.717 0 40 JKAB CCn1c(-c2ccc(Cl)c(Cl)c2)c(C)s/c1=N\C(=O)c1ccc(Br)cc1 408560618 DQCFXGABXVKBCO-NMWGTECJSA-N 470.219 6.355 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Oc3ccccc3)cc2)c1 408561654 UPKYGEUNWQRJLY-UHFFFAOYSA-N 488.565 5.606 0 40 JKAB O=C(CSc1nc2ccccc2[nH]1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408580628 DHIRATBNIYVGSG-UHFFFAOYSA-N 462.600 5.486 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCc1ccc(F)cc1 408612537 SDSDRKONCRBLHP-UHFFFAOYSA-N 474.326 5.876 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1cccc(Cl)c1Cl 408619740 IUQDNJZIOZRVEN-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB CCc1nnc(S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)O)o1 408631431 IUAPYENDYSIAGO-YVLHZVERSA-N 451.331 5.736 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)cc1 408638835 TVOLTDMPYHRLBT-QHCPKHFHSA-N 479.532 5.720 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccc2)C(=O)c2ccc(Br)cc2)cc1 408681649 HYQKVZRSOVFDTJ-QFIPXVFZSA-N 471.372 5.056 0 40 JKAB CSCC[C@H](C(=O)N1CCCCCC1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 408689898 ZMZGHHHDZPDBFR-SNVBAGLBSA-N 498.259 5.421 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(F)cc2)cc1Cl 408700021 YLSUBCOLLAHQKC-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB O=C1Oc2c(ccc3ccccc23)C2=C[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]12 408731962 NQVUCMJKSRPHPQ-GYUKIKGESA-N 471.512 5.362 0 40 JKAB CC(C)COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)c2ccccc12 408808683 JZIDIZQJVYWDLQ-FXCMDTMQSA-N 499.700 7.929 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl 408839080 MRYLGMMCYSOQDY-UDWIEESQSA-N 482.319 5.956 0 40 JKAB O=C(c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CC[C@@H](c2ccccc2)C1 408980727 WYLTTWQTPKXLNA-JOCHJYFZSA-N 457.537 5.384 0 40 JKAB CSc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 409005313 HPCJXJPSWGMHSY-UHFFFAOYSA-N 475.035 5.200 0 40 JKAB O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccccc2)s1)c1ccccc1Br 409057729 WEVJMVBXNMODDZ-UHFFFAOYSA-N 453.336 6.631 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(CC)cccc2CC)c2ccccc2)cc1 409113307 AHJWQTXGOAAQGG-UHFFFAOYSA-N 466.603 5.044 0 40 JKAB CCc1ccccc1NCc1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1 409113942 JQPGFWAPPDAONK-UHFFFAOYSA-N 465.218 7.509 0 40 JKAB Clc1ccc(COc2ccc3ccccc3c2CNc2ccc(Oc3ccccc3)cc2)cc1 409118110 SLXSGMSVJSGZQX-UHFFFAOYSA-N 465.980 8.477 0 40 JKAB Cc1ccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)cc1Cl 409121501 YENLHLJVIPIWPI-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Br)c1 409155452 RGCXKOBZBWYLIG-UHFFFAOYSA-N 495.830 5.044 0 40 JKAB CCOc1ccc(-c2cc(C(=O)OCc3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc1 409182856 PFNUOBIWDZZPBF-UHFFFAOYSA-N 452.337 6.964 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C(=O)N1CCc1ccccc1 409216829 ORDPEMOCSOBPLZ-ZXVVBBHZSA-N 465.574 6.698 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(OC)c2)C1=O 409231986 GNPZNNFEAJFZPF-LFVJCYFKSA-N 463.555 5.500 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 409249704 OAPGTGWTJHXNPL-MDBUFAAASA-N 466.386 6.416 0 40 JKAB Cc1cc(C)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 409367128 GDLPXYJRFYOFMT-UHFFFAOYSA-N 456.652 5.499 0 40 JKAB O=C(c1cc(C2CC2)[nH]n1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570298 XBPYACINCYWOQL-UHFFFAOYSA-N 476.665 5.027 0 40 JKAB CCN1CCCCCCCN(C(=O)c2ccccc2OC)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583261 MSOHDIRWLPTQBN-NAKRPHOHSA-N 492.660 5.954 0 40 JKAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc21 643583504 FFBHCQPQQZUJGD-UHFFFAOYSA-N 470.057 5.355 0 40 JKAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccc2Cl)CCC(C)CC1 655609 OQGLVARTHOWLBP-UHFFFAOYSA-N 479.020 6.780 0 40 JKAB CCC(=O)Oc1ccc(Cl)cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC 684321 AGUDNUFHSNLDRP-QFIPXVFZSA-N 484.965 5.064 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)CSc3ncnc4sc(C)c(C)c34)c2C)cc1 723860 YVMHCIBXKGOXFT-UHFFFAOYSA-N 465.644 5.953 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccc1Br 907412 QAONZEYCCFQXPX-UHFFFAOYSA-N 481.803 5.120 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 919279 OBBZXFKKAORNOT-DNVCBOLYSA-N 462.472 5.695 0 40 JKAB CCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3ccc(Br)cc3)cc12 944070 RBNMIDNCEKUQFO-UHFFFAOYSA-N 472.744 5.135 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 960071 AQAFICWKTWOOIY-UHFFFAOYSA-N 481.939 5.523 0 40 JKAB CCc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(CCc2ccccc2)C(=O)c2cnccn2)cc1 1333055 FNDNEXRBHQWCSR-HHHXNRCGSA-N 482.559 5.243 0 40 JKAB COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@H](C)CC5)cc1 1339600 DAJUHNZIYIQQAT-CYBMUJFWSA-N 479.631 5.081 0 40 JKAB COc1ccc(Cl)c2c(C)c3c(c(OC)c12)C(=O)C[C@@H](C(=O)COCc1ccccc1)C3 1708500 XKSMOSQBAVXPHG-KRWDZBQOSA-N 452.934 5.350 0 40 JKAB CC(C)[C@@H]1Cc2c(sc3nc(SCc4ccccc4)n(Cc4ccccc4)c(=O)c23)CO1 1836915 OSMDOVDMTCDGAH-NRFANRHFSA-N 462.640 5.896 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)c(C)c1 1861789 IQHBIZAEJKPILU-UHFFFAOYSA-N 451.935 5.597 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 1878571 ZJROEDXXOTUXAN-UHFFFAOYSA-N 485.680 6.628 0 40 JKAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1ccc(OC(F)(F)F)cc1 2091621 AYOWVLCENUXSAV-UHFFFAOYSA-N 455.388 5.376 0 40 JKAB biogenic COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2ccc(C)cc2C(C)(C)C)cc1 2216722 ZZXDEQNGBBZFSN-UHFFFAOYSA-N 456.586 6.147 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)cc1 2355498 YUJIBAPZWCTSDP-UHFFFAOYSA-N 475.618 5.472 0 40 JKAB CCCNC(=O)c1c(-c2ccccc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2 2393184 NNDRFZSCVJWWHF-UHFFFAOYSA-N 466.412 6.858 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2425254 JSGFBIQUAJMLBU-QFIPXVFZSA-N 460.555 5.713 0 40 JKAB Cc1cc(C)c(C(=O)COC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3-c2ccccc2)c(C)c1 2621770 DDAUYEZHQGEOMN-UHFFFAOYSA-N 495.604 6.422 0 40 JKAB C[C@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 2635707 FHLFGHAQUQLYIE-SFHVURJKSA-N 457.448 5.360 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nc3c([nH]c4ccccc43)c2=O)cc1 2720677 LCXXSOJLZRGIGV-UHFFFAOYSA-N 490.588 6.059 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)sc2c1CCC2 2752679 RQJFCJCBAGETRO-UHFFFAOYSA-N 486.549 5.610 0 40 JKAB CCOC(=O)C1=CN(c2cc(C)cc(C)c2)C=C(C(=O)OCC)C1c1ccc(Cl)c(Cl)c1 2784354 ZIQALISSJJECGL-UHFFFAOYSA-N 474.384 6.108 0 40 JKAB O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1cc(Br)ccc1OC(F)F 2791479 VEBHNWXIXHONKA-UHFFFAOYSA-N 491.260 6.028 0 40 JKAB COc1ccc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 3212386 UVHZSMZRZLPWTM-UHFFFAOYSA-N 462.933 5.490 0 40 JKAB aggregator O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1cccc(Cl)c1Cl 3266509 BKJCXLIDVXTNIC-UHFFFAOYSA-N 484.261 5.946 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(Cl)cc3)c3ccccc3n2)cc1OC 3280713 DQZBNFPTFGBAJN-UHFFFAOYSA-N 476.916 5.368 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nnc(SCc3cccc4ccccc34)s2)c(C)c1 3285384 QCCMMXQSACDBCG-UHFFFAOYSA-N 450.654 6.884 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C2C(Cl)=CC(Cl)=CN2[C@H]3c2ccc(Cl)cc2Cl)cc1 3289930 OYKHWQNRGGNWPS-NRFANRHFSA-N 490.221 7.447 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)cc1)c1oc2ccccc2c1CSc1ccc(Cl)cc1 3334901 LJYKQIMZFMDBAU-UHFFFAOYSA-N 479.001 6.467 0 40 JKAB Cc1ccc(C)c(-n2nnnc2SCc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)c1 3345729 DEBYTQSRNLBPNC-UHFFFAOYSA-N 481.006 5.190 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@H]2C)n(-c2ccccc2)n1 3354475 FAOVFNXIPVTVCH-GCJKJVERSA-N 487.633 5.316 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OCC(=O)NCCc4ccccc4)ccc3c2=O)cc1 3358775 ZIZQCZRAILMECF-UHFFFAOYSA-N 497.469 5.225 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(Cc3cccs3)n2C2CCCCC2)c1 3506331 SBHGIFIJPPCQTL-KRWDZBQOSA-N 468.648 5.758 0 40 JKAB O=c1[nH]c(SCc2nnc(SC/C=C/c3ccccc3)n2-c2ccccc2)nc2ccccc12 6143677 ZUPOKFBNDBQLBK-FMIVXFBMSA-N 483.622 5.602 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)[C@@]2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1 8438016 NOJAWQTWKJGNTG-SXHIARFNSA-N 487.606 5.549 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 8453950 BNCLUKHSEJVMNQ-OLZOCXBDSA-N 468.358 5.504 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21 8725917 CBOADTCHMNPKCM-QFIPXVFZSA-N 476.005 5.269 0 40 JKAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4cccc(C)c4C)C3)nc3ccccc32)cc1 8753064 IYSKHMKSQAHQIS-NRFANRHFSA-N 455.558 5.261 0 40 JKAB COc1cccc(Nc2sc(C(=O)c3cccc(OC)c3)c(N)c2S(=O)(=O)c2ccccc2)c1 8756945 MMXGEBNZKZJHAO-UHFFFAOYSA-N 494.594 5.155 0 40 JKAB CCOc1cc(/C=C2\SC(=N)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc(F)cc1 8854715 LLLPUEYODXCPRZ-VILDMSMRSA-N 492.528 5.588 0 40 JKAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CSc2ccccc2-3)cc1 8872555 YEDFCUXRVCBOQH-UHFFFAOYSA-N 473.645 5.089 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1[C@H]1C=CC=CC1)c1ccc2c(c1)Cc1ccccc1-2 8894379 NRSGSMKPXJSELH-DEOSSOPVSA-N 491.616 6.461 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)c(F)c1F 8901245 DJZVUMXLKKUQAV-UHFFFAOYSA-N 477.797 5.931 0 40 JKAB O=C(Nc1nc2ccc(NC(=S)NC(=O)c3cccc4ccccc34)cc2s1)c1ccco1 8902879 QUYWDIIYNPWVCP-UHFFFAOYSA-N 472.551 5.422 0 40 JKAB Cc1ccc2c(=O)cc(C(=O)Nc3oc4ccccc4c3C(=O)c3ccc(Cl)cc3)oc2c1 8915254 HBIUPDKBXJDTRG-UHFFFAOYSA-N 457.869 5.984 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 8926520 CMJBWLDMBNKZFB-UHFFFAOYSA-N 496.894 6.020 0 40 JKAB c1ccc2c(c1)CCC[C@@H]2N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12 8969045 QIJHRSHWWHXCIW-SVBPBHIXSA-N 493.607 5.829 0 40 JKAB Cc1cc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)nc2c(C)cccc12 8988254 TURCHXIOTVCTFF-UHFFFAOYSA-N 490.050 5.020 0 40 JKAB COc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1OC 9042354 KZBRYFTWGZIAAD-GBXCKJPGSA-N 455.341 6.253 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3O)oc2c1 9064860 ROYXBRQONZWAQM-UHFFFAOYSA-N 453.523 5.789 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCCCC3)cc21 9119244 YMDZRLIABXTPDU-UHFFFAOYSA-N 470.610 5.326 0 40 JKAB CCOc1cc([C@@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2Cc2ccccc2)ccc1O 9243066 YUGBGLHIYGROSD-AREMUKBSSA-N 469.541 5.249 0 40 JKAB COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2ccc(C)c(C)c2)cc1OC 9250186 KQLCQRVMKHNGBX-UHFFFAOYSA-N 479.602 5.316 0 40 JKAB COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)Nc2ccc(C)cc2C)cc1 9265267 ICCWBJHTTDIICQ-UHFFFAOYSA-N 472.614 5.409 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 9310096 UVXUOPYMMDHMMY-RDPSFJRHSA-N 499.792 6.362 0 40 JKAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)c3cc4ccccc4o3)scc12 9381609 XWQPKJPQNZMEDX-UHFFFAOYSA-N 493.928 5.276 0 40 JKAB C[C@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)Nc1ccc(Br)cc1 9514517 XCHAKMPOJQTXRS-JTQLQIEISA-N 483.185 5.381 0 40 JKAB Clc1ccc(OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)cc1 9583854 XKHLENYDTSRUOC-RUZDIDTESA-N 490.950 6.796 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)Cc2ccc(C(F)(F)F)cc2)cc1 9596427 JTWLOXZNMAWIDJ-UHFFFAOYSA-N 471.479 5.037 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCCC3)N=C2c2ccc(Cl)c(Cl)c2)cc1C 9599293 AFZQKIFYKJSWQH-UHFFFAOYSA-N 460.430 6.454 0 40 JKAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 9663218 CHFKHKKRHYLVQN-LJQANCHMSA-N 461.635 5.578 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(F)cc1Cl 9669632 WEFNXYWUUDEYSI-GUYCJALGSA-N 478.952 5.175 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Cl)cc2)N(c2ccc(Br)cc2)C3=O)cc1 9679045 XACYRCVEHNAHAW-QHCPKHFHSA-N 494.776 6.251 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@H](c2cccc(O)c2)N(c2ccc(Br)cc2)C3=O)cc1 9679075 NUQCQGVVCONSSV-QHCPKHFHSA-N 476.330 5.303 0 40 JKAB O=C([C@@H]1CCCC[C@H]1c1nc2ccccc2s1)N1CCC(c2nc3ccccc3s2)CC1 9766210 HLFDIEFHMNVIQK-RTBURBONSA-N 461.656 6.586 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C)c(C)c3)c3ccc(C)cc3c2=O)cc1 9855778 KLRZERVASVMASH-UHFFFAOYSA-N 452.554 5.359 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/NC(=O)N(c4ccccc4)C3=O)cc2Br)c1 9907611 RYKSASNPAXOVHS-KGENOOAVSA-N 463.331 5.434 0 40 JKAB COc1cccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(OC)c(OC)c(OC)c2)c1 9973123 ZWKXBJVDQFYTLR-QFQXNSOFSA-N 480.948 5.617 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)oc2cc1C 10120376 SOEIWESMWFHTRO-UHFFFAOYSA-N 481.404 7.563 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(OCc3ccccc3)cc2)no1 11614454 XDXUPOTUWFBPNT-RUZDIDTESA-N 482.467 5.557 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN32)cc1OC 12194803 DRUJEWWUUOPBNQ-AJTFRIOCSA-N 480.992 7.143 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1ccc(F)cc1 12488945 NDEPUYHRQKOAOX-XMMPIXPASA-N 495.620 5.005 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(Cl)cc2)C(=O)C(F)(F)F)s1 12492274 NFWZREHICGZXNH-LJQANCHMSA-N 472.960 5.791 0 40 JKAB CCCCn1c(=O)c2ccccc2n2c(SCc3coc(-c4ccc(C)cc4C)n3)nnc12 12536710 SPZJYSYXNSCHRS-UHFFFAOYSA-N 459.575 5.408 0 40 JKAB Cc1ccc(-n2cnn(CN(C)[C@@H](c3ccc(Cl)cc3)c3nccn3C)c2=S)c(C)c1 12560410 WJUIAICXHKGRLG-NRFANRHFSA-N 453.015 5.086 0 40 JKAB Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2cc3cc4ccc(C)cc4nc3s2)c1 12635910 SGZCTUUZWQJCCC-UHFFFAOYSA-N 471.626 6.162 0 40 JKAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cc1F 12644220 JDYONGHTZSOZPD-INIZCTEOSA-N 474.005 5.165 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)n1CCc1ccccc1 12661177 XPVPEGMEYUEODP-PMACEKPBSA-N 464.635 5.078 0 40 JKAB CC[C@H]1CCc2nc3sc(C(=O)Nc4cc(Cl)ccc4OC)c(N)c3c(C(F)(F)F)c2C1 12858051 UTVHQRYURGAFGK-JTQLQIEISA-N 483.943 6.327 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C(C)C)cc2)cc1 13026727 FZFMEMFVMXQWTD-MHZLTWQESA-N 487.600 5.808 0 40 JKAB O=C(CSc1nnc2c3ccccc3nc(C3CCCCC3)n12)Nc1nc2ccccc2s1 13086083 WIGIGFOUAZBQNP-UHFFFAOYSA-N 474.615 5.666 0 40 JKAB COc1cccc(CC(=O)OCC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)c1 13097029 WGNFHYMJXSCACE-MHUSFNTQSA-N 494.591 5.604 0 40 JKAB CCOc1c(Cl)cc(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1OC 13121306 BPKHZEZMYNXCPE-DEOSSOPVSA-N 463.917 6.010 0 40 JKAB C[C@H]1CCC[C@@H](NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(F)c(Cl)c2)[C@@H]1C 13134043 VKVKMUNLOJTFBN-YJPQMCDFSA-N 488.028 5.600 0 40 JKAB COc1ccc(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCCC4)cc1 13149053 MKAXWSJJLNEVIH-UHFFFAOYSA-N 468.047 7.268 0 40 JKAB Cc1nc(Nc2cccc(C(F)(F)F)c2)nc2c1nc(S)n2-c1cccc(C(F)(F)F)c1 13364745 HEVLPMZSXLTTHR-UHFFFAOYSA-N 469.414 6.194 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(OC)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13495100 SOJVYRAEYRFOAF-XMMPIXPASA-N 488.636 5.130 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13500117 CVZUPEHYUAHNGM-XMMPIXPASA-N 462.642 5.614 0 40 JKAB Cc1c(OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)ccc2c(-c3ccccc3)cc(=O)oc12 13556755 YSIWSLVNNDEBJQ-UHFFFAOYSA-N 463.530 5.321 0 40 JKAB biogenic COc1ccc(CN(Cc2cc3c(C)ccc(C)c3nc2Cl)C(=O)C2CCC2)cc1OC 13561998 ZAYHRDYVVPSPAN-UHFFFAOYSA-N 452.982 5.851 0 40 JKAB COc1ccc(C(=O)CSc2nnc(COc3cc(C)ccc3C)o2)cc1Br 14115656 YULNYWPVIJEPJJ-UHFFFAOYSA-N 463.353 5.012 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1Sc1ccccc1 14135630 AAEASLCRCCAWII-UHFFFAOYSA-N 498.645 5.939 0 40 JKAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1Cl 14274002 CIESUXKKHFSOKA-PKNBQFBNSA-N 492.457 5.098 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 14277670 RIWZRNDULIRIPM-SDNWHVSQSA-N 491.399 8.182 0 40 JKAB Cn1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(-c2ccc(Cl)cc2)c2cc(Cl)ccc21 15109331 KFHWYZUAOIYSDM-UHFFFAOYSA-N 498.841 6.768 0 40 JKAB O=C(NCCCCCCCCCCNC(=O)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1 15133502 OATYBOOVTMKORX-UHFFFAOYSA-N 479.452 7.057 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2C)o1 15987400 CTOIRJBUKGOHAR-YVEFUNNKSA-N 469.007 5.374 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cc(NC(=O)c4ccc(Cl)cc4Cl)ccc3Cl)nc2c1 16610592 ANOITSKKPBAVQV-ZDUSSCGKSA-N 473.787 8.221 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2Cl)CC1 16681543 YBDVTSCJVKNATN-UHFFFAOYSA-N 487.987 5.508 0 40 JKAB CC(C)COc1ccc(-c2nc3s/c(=C/c4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc1 16728993 XAPRTENGVUEXSX-LFVJCYFKSA-N 469.566 5.193 0 40 JKAB CCCn1c(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)nc2sc3c(c2c1=O)CCC3 17541515 GSQUMJGPOWXKJY-CQSZACIVSA-N 498.699 5.278 0 40 JKAB Cc1c(Br)c(N)c(Br)c2nc(-c3ccc(Cl)c(Cl)c3)oc12 20343586 HGYVHFFZKHPPAT-UHFFFAOYSA-N 450.945 6.217 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccccc3OCc3ccccc3)c2)cc1 20455862 KYZXNBNSQPQKAX-UHFFFAOYSA-N 463.577 7.046 0 40 JKAB CCOC(=O)C1=C(c2ccc(F)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(SC)cc1 21005759 CHPXMEBKWJQAGR-DEOSSOPVSA-N 459.546 5.887 0 40 JKAB O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCC[C@@H]1c1ccc(Cl)cc1 21150679 OPOITKVOYUOOCU-QGZVFWFLSA-N 460.843 5.639 0 40 JKAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nc(-c2ccco2)nc2ccccc12 22188931 BORDLVQOOOPDID-UHFFFAOYSA-N 463.559 5.048 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22429456 FFBXMAACKBYONL-HSZRJFAPSA-N 471.022 5.420 0 40 JKAB Cc1ccc(SCCNC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 22516950 DGTCLYOTCCBZMC-UHFFFAOYSA-N 475.035 5.280 0 40 JKAB Cc1ccc(-c2nn(-c3nc(-c4ccc(Cl)cc4)cs3)c(-c3ccc(C)cc3)c2C)cc1 22562324 TZFXTASZLMFWOT-UHFFFAOYSA-N 456.014 7.908 0 40 JKAB Cc1ccc(-c2nn(-c3nc(-c4cccs4)cc(C(F)(F)F)n3)c(-c3ccc(C)cc3)c2C)cc1 22748671 SDCGFTDQGTXHHI-UHFFFAOYSA-N 490.554 7.669 0 40 JKAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccsc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1 23126903 MEWHKFXBUDYDMM-UHFFFAOYSA-N 499.923 5.962 0 40 JKAB COc1ccc(Br)cc1/C=C1\C[C@@H](C(C)(C)C)Cc2c1nc1ccccc1c2C(=O)O 25390784 DAFQHUKEPIJYJE-ABPVARSCSA-N 480.402 6.853 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1C(=O)N1CCC(C)CC1 26119083 DRIHRBNHYBNHHO-UHFFFAOYSA-N 460.665 5.513 0 40 JKAB CCCCCOc1ccc([C@](O)(c2ccccc2OC)[C@@H](CN2CCOCC2)c2ccccc2)cc1 27242437 UVBHGFSXINBPSV-SMCANUKXSA-N 489.656 5.616 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209101 OUMLHDBBUJASDF-UHFFFAOYSA-N 488.993 6.080 0 40 JKAB Cc1cc(C)n(C[C@H](C)Cn2c(C)c(C)c3cc(CN4C(=O)c5ccccc5C4=O)ccc32)n1 28297147 NLIIHBZZMGZYLD-QGZVFWFLSA-N 454.574 5.204 0 40 JKAB CN1CCN(C(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)[C@@H](c2ccccc2)C1 30030635 VJQXQHZUYCCOHJ-RUZDIDTESA-N 451.570 5.457 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccccc1 30753525 NCDZLJDKKONFJU-VWLOTQADSA-N 450.604 5.170 0 40 JKAB O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc2ccccc2c1 32116462 LHKAVQYLKCQJJA-UHFFFAOYSA-N 480.181 5.197 0 40 JKAB C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)n1nnc2ccccc21 32602754 YEVGPNGFTGWMMU-DWXRJYCRSA-N 498.583 5.182 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1c(F)cccc1Cl 32616835 VBDCVVSOXKPMRY-JOCHJYFZSA-N 494.353 6.339 0 40 JKAB CC(C)(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N2CCOCC2)cc1 32622194 NLPYXEIFUFWLGB-QHCPKHFHSA-N 467.997 5.096 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)C(=O)N(C)Cc1ccccc1 32910944 AHISTCNVDOOJKA-GOSISDBHSA-N 478.017 5.237 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1c(-c2ccccc2)csc1C(=O)Nc1cccc(Cl)c1 32984528 VWNHKMVQUBEDEF-UHFFFAOYSA-N 483.014 6.146 0 40 JKAB Cc1ccn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(Br)cc3)nc2c1 33025996 OGVUTLUVNZDRNX-UHFFFAOYSA-N 480.387 5.310 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2cc(-c3ccccc3)sc2c1=O 33278158 FYGKSJDUVWPMFK-UHFFFAOYSA-N 453.564 5.323 0 40 JKAB CCc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4Cl)c(OC)c3)SC2=S)cc1 35039584 OMRRIVUABJUCTN-BUVRLJJBSA-N 496.053 6.896 0 40 JKAB COc1ccccc1NC1=NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S1 35646409 VUMDECNMVUVQAN-UNOMPAQXSA-N 455.333 5.800 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 38143542 MIJYXULNPSFWEK-LXLHWSNGSA-N 456.711 7.234 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cnc23)cc1 38651706 LSRPJWWXAGJXPJ-UHFFFAOYSA-N 477.895 5.744 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3cccc(OC)c3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073675 BLKAQAFIXDDMCC-UHFFFAOYSA-N 496.610 5.386 0 40 JKAB CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3cccc4ccccc34)=NN12 51329958 KLVACEBMLCQWFJ-RUZDIDTESA-N 490.445 6.348 0 40 JKAB CC(C)[C@@H](c1nnnn1C(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 57292044 LWCWWJZAVZNASJ-PMERELPUSA-N 487.651 6.710 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 57313292 YNBYUYLINFWLAW-QGZVFWFLSA-N 470.679 6.092 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](c1ccccc1)N1CC=C(c2ccccc2)CC1 58160392 ZGVGNJROUMBWGB-XMMPIXPASA-N 470.922 6.828 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc2ccccc12 59444080 PLAMVKKKXUTXDX-UHFFFAOYSA-N 464.974 5.323 0 40 JKAB O=C(NCCOc1ccc2ccccc2c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 59471997 OTVQJVQQWUSNAJ-LJAQVGFWSA-N 482.605 5.423 0 40 JKAB COc1ccc(-c2csc(-c3nnn(-c4ccc(OCc5ccccc5)cc4)c3C)n2)cc1Cl 67341699 BCRQDZJVLRLKSA-UHFFFAOYSA-N 489.000 6.607 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cccnc2N(C(=O)OC(C)(C)C)C2CCC2)cc1 72215511 RHYOZXSCGYUMGQ-JOCHJYFZSA-N 471.623 5.210 0 40 JKAB COc1ccc2oc(-c3cccc(NC(=O)COc4ccc(Br)cc4)c3C)nc2c1 72260289 RBKCFNFNULRDEM-UHFFFAOYSA-N 467.319 5.592 0 40 JKAB C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 85508855 HFGSQOYIOKBQOW-XGVRXJSRSA-N 472.710 6.060 0 40 JKAB biogenic,in-vitro O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Br)cc2)C(=O)N1c1ccc(Cl)cc1 102695048 CIVBBXOPQCRVEW-PCCBWWKXSA-N 483.749 5.154 0 40 JKAB COc1c2c(cc3c1[C@@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@H](C)C4(C)C)N(C)CC3)OCO2 106588406 RXLGJHRPYZIAAS-IMRHEYAYSA-N 465.634 5.590 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(C)C 106721237 VFZZQOSVVGFVJV-JMIUGGIZSA-N 466.386 6.273 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1OC 106737319 QCRCMUQOKSOUOG-UZGPYCRPSA-N 475.950 5.491 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 216488011 SNHPIKJLAVSIME-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB C[C@H](C(=O)NCc1cccc2ccccc12)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 222843880 JDFZUHVZKNFONQ-HXUWFJFHSA-N 474.582 5.103 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 223126425 TUXVBPICFTXNPA-VXKWHMMOSA-N 460.593 5.680 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 223135378 PGCQRGARROGFNC-ZWKOTPCHSA-N 465.034 5.683 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223180019 GXXAOUFVLVNQSB-LJQANCHMSA-N 459.030 5.350 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 223224819 MXKMUQJXXSVDOL-KRWDZBQOSA-N 495.845 5.123 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 223226092 CWZVVAHXDUWKOL-LJQANCHMSA-N 452.982 5.206 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 223285347 XBPGXPMBSAKNEO-GOSISDBHSA-N 481.489 5.869 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223401655 WAODKHOMAMXVHP-LOSJGSFVSA-N 460.002 6.476 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 223432304 ZWCLYPJHWYKBOC-CUBQBAPOSA-N 488.697 6.032 0 40 JKAB CN(c1ccc(C(=O)NCCOc2cccc3ccccc23)cc1)S(=O)(=O)c1ccc(Cl)cc1 223527926 KWUVRBKUWGFHJN-UHFFFAOYSA-N 495.000 5.127 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 223710134 WQPBTXVBSXGGKZ-FQRUVTKNSA-N 497.010 5.413 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223817931 YHVMJFCJLKFTGQ-NRFANRHFSA-N 453.385 5.399 0 40 JKAB COc1ccccc1Oc1ccc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)cn1 223989735 CPKRUBLEXVRSHE-UHFFFAOYSA-N 468.022 6.334 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 224244647 MKKKUUIYKLRPKH-MRXNPFEDSA-N 453.435 5.275 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224663479 JKEGMOMLIRPPLJ-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 224702656 BOFTUYFEKXKTOV-NRFANRHFSA-N 453.385 5.255 0 40 JKAB Cc1cccc(N(CCCC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)c1C 224794751 VHKPTQLROKQJPD-UHFFFAOYSA-N 464.631 5.079 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224809207 BJKBEOWERLUUNM-LJAQVGFWSA-N 498.667 5.690 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(Br)cs1 224859629 QUSLSSIPLHVAEF-IRXDYDNUSA-N 466.813 5.442 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224943096 GHTGBLIVVQAIMI-UHFFFAOYSA-N 487.275 7.042 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 224975952 CRSGYORNXJXQIX-KRWDZBQOSA-N 465.421 5.439 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1C1CCCC1 225023342 QQCIHLRQGNCEHP-FCHUYYIVSA-N 467.436 5.550 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(CC)c2C)cc1C 225155452 TVRNIANHSUAHRA-RPBOFIJWSA-N 461.635 5.354 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 225166809 IUXDATQVINJNFM-LJQANCHMSA-N 475.004 5.504 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225197101 CNWXSVQIRVYZKB-FQEVSTJZSA-N 499.493 5.810 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225222440 YDPUNTMXURFMLB-NRFANRHFSA-N 451.007 5.046 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 225262924 KDDUWXMEEMYJIZ-NDEPHWFRSA-N 488.697 5.785 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225339457 IOBADAONNUGNDP-RBUKOAKNSA-N 477.476 6.381 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 225555711 AECCBXWTOIGGEP-UHFFFAOYSA-N 499.076 5.593 0 40 JKAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1 225669461 AHJHJFZWEZLNSV-OAQYLSRUSA-N 484.394 5.194 0 40 JKAB COc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1 225677852 RVASZYWLUOXJGG-QFIPXVFZSA-N 458.602 5.159 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)c1 225682815 ZIKHVGFLPMEBBC-WUFINQPMSA-N 495.652 5.490 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)c1 225719753 WZWCFDMQMPCDPM-PQPBAKKCSA-N 480.633 6.350 0 40 JKAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCSCc1c(Cl)cccc1Cl 225767812 WDBIJZPWWZIEFY-JOCHJYFZSA-N 452.447 6.079 0 40 JKAB CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1 253609383 KXWDMNPRHKRGKB-MIQYGGIGSA-N 498.836 9.910 0 40 JKAB biogenic CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)CC1 257225426 FGDSEUWQUSEGAD-DEOSSOPVSA-N 459.609 5.110 0 40 JKAB Cc1ccc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)CC2)cc1F 257252341 JULLMSPDFIIBKK-UHFFFAOYSA-N 487.015 5.492 0 40 JKAB Cc1cc(OCC2(CC(N)=O)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1Cl 257275820 NRBDKSDIYYHNSD-UHFFFAOYSA-N 469.796 5.132 0 40 JKAB CCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OC)n(CCc2ccccc2)n1 257282431 OTTICUVBJGFOBZ-UHFFFAOYSA-N 456.542 5.494 0 40 JKAB COc1ccccc1-c1cc(-c2cc(C(C)C)ccc2OCC(=O)O)nn1CCc1ccccc1 257316928 VHPGECRICGMGRJ-UHFFFAOYSA-N 470.569 6.055 0 40 JKAB COc1ccccc1-c1cc(-c2cc(C(=O)O)ccc2OCC(C)C)nn1CCc1ccccc1 257331217 XRVSRSHQOIULJY-UHFFFAOYSA-N 470.569 6.201 0 40 JKAB CCN(CC)CCCN[C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CC(=O)N2Cc1ccc(F)cc1 257341846 ZMDWAGUGXPIKMN-LEZVCQOQSA-N 465.657 5.201 0 40 JKAB CC1(C)CC[C@]2(CO)C(=C3C=C[C@H]4[C@](C)(CC[C@H]5[C@@](C)(CO)[C@@H](O)CC[C@]54C)[C@]3(C)C[C@@H]2O)C1 257521007 QGNVMEXLLPGQEV-PTBUCUQJSA-N 472.710 5.005 0 40 JKAB biogenic,in-vitro Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1)S(C)(=O)=O 260741120 GGKUMCKSNYLOLD-JOCHJYFZSA-N 492.685 6.058 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2Cl)c1 408544693 IOXJVMXQMWIESY-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1NC(=O)c1cccc(Cl)c1 408551058 JGGUZIOTWVVXAG-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)/C(=C/c1ccccc1Cl)c1ccccc1 408574791 LEGVEDWUSZJXDF-RZMOPNSYSA-N 460.961 5.428 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)o1 408639121 VGXPJTUXBHKWOK-UHFFFAOYSA-N 492.306 6.013 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc3ccccc23)cc1 408671665 SYRSDYZGGVVEOK-UHFFFAOYSA-N 482.536 5.841 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Cl)cc3)n2)cc1Cl 408696600 BCUIPJZWTNKWTO-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408697169 FNDDQBCSBXFKSC-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB O=C(COC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1)c1ccc(-c2ccccc2)cc1 408698940 TZSSGBZJTSEQNQ-UHFFFAOYSA-N 495.485 5.919 0 40 JKAB O=C1S/C(=C\c2cccc(OCc3ccccc3Cl)c2)C(=O)N1c1ccc(Cl)cc1 408727578 QOZXIZFFLUZGBJ-BKUYFWCQSA-N 456.350 6.813 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 408968836 BXTVGSQVLSEHMT-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1C 408980532 RTRSJJVTANUWFH-UHFFFAOYSA-N 472.664 7.513 0 40 JKAB O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1CCc1ccccc1 409008531 ZSOWNGTYXIKLSH-GDNBJRDFSA-N 483.181 5.196 0 40 JKAB COc1ccc(NCc2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)cc1 409112328 LEBGBRPLTZOKAF-UHFFFAOYSA-N 478.386 6.811 0 40 JKAB CCCc1sc2nc(SCCc3ccccc3)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409118620 ORTXKYXMNGNRMQ-UHFFFAOYSA-N 464.656 6.442 0 40 JKAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1cc(C(F)(F)F)ccc1Cl 409191126 STNWSRYTLWDVKU-PKNBQFBNSA-N 484.883 5.082 0 40 JKAB Clc1ccc(COc2ccc(CNc3ccc(Br)cc3)cc2Cl)c(Cl)c1 409201113 VIPUFGDOVPDKSN-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409209492 BXYOUHVKEMFUCT-NNLQFVHNSA-N 466.784 6.521 0 40 JKAB O=C(COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1)Nc1ccccc1 409225790 LCQYJJGQVJEKLI-HYARGMPZSA-N 478.957 5.594 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)cc1 409270924 RYZNWUPAMDRVOV-UHFFFAOYSA-N 487.021 5.179 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1 409320758 CHJAOMKWIFXFQL-UHFFFAOYSA-N 468.884 5.193 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3c[nH]c4ccc(Br)cc34)C2=O)c1C 409341560 FHOAYBMZBXKEFO-UWVJOHFNSA-N 484.375 5.222 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O)c1ccc(Cl)cc1 409366893 WJSQRHYYDIRJFP-YDZHTSKRSA-N 498.387 6.492 0 40 JKAB O=C(O)Cc1c(-c2cc3ccccc3o2)oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c12 524731946 QCRPOUHZGOVUMW-UHFFFAOYSA-N 452.418 5.952 0 40 JKAB biogenic COC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCCn3cccn3)c2)CC1 585271083 JEWXUZCIIINAJT-UHFFFAOYSA-N 470.013 5.066 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCCn4ccc(C)n4)cc3)C2)c1 585273794 QUSIGPYJBWVORZ-MHZLTWQESA-N 484.040 5.028 0 40 JKAB CN1CCCCCCN(C(=O)Cc2noc3ccccc23)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582244 PHKHJGXXYXCOEN-SQHAQQRYSA-N 489.616 5.235 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 673893 ZYUFLMCNBZJGQD-RDJZCZTQSA-N 455.267 6.103 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C2CCCC2)cc1 879783 ZSGQYCTUUPULKY-UHFFFAOYSA-N 451.592 5.077 0 40 JKAB Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2ccccc2Cl)n1Cc1ccccc1 905075 BQVDCTHUCODDEQ-UHFFFAOYSA-N 492.048 5.940 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1O 915843 RRGAGUCSHVHPNU-UHFFFAOYSA-N 466.950 5.033 0 40 JKAB O=C(c1ccc(Br)cc1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(F)cc2)cs1 932846 FQGPUVFTAJHXOF-SFHVURJKSA-N 461.356 5.538 0 40 JKAB C[C@@H](NC(=O)CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1)c1ccccc1 1059441 MZRLCPOFVBDFGV-GOSISDBHSA-N 475.639 5.837 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2cccc(OC)c2)N2CCOCC2)cc1 1236168 FTDARUOVJPQIQX-DEOSSOPVSA-N 466.603 5.056 0 40 JKAB O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1324299 NXJPVNSUMRJGQI-UHFFFAOYSA-N 487.522 5.871 0 40 JKAB Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1 1364141 FCBJXAIAGKENLC-UHFFFAOYSA-N 457.599 5.772 0 40 JKAB CC(=O)c1sc2c(c1OC(=O)c1ccco1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 1644256 CATFQSLDJQMAHG-UHFFFAOYSA-N 488.546 5.587 0 40 JKAB COc1ccc([C@@H]2C=C(c3ccc4c(c3)OCO4)Oc3c2c(=O)oc2ccccc32)cc1OC 1748903 AXGMPAAIRJSHFS-SFHVURJKSA-N 456.450 5.104 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc12 1792314 IBLCBSCOJCSODV-UHFFFAOYSA-N 484.379 7.010 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 2087664 ISZMWXSTZJJZCB-DEOSSOPVSA-N 473.619 7.064 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)Nc3ccccc3CCCC)c3ccccc3n2)cc1 2105289 CIYVHLVCALMZIH-UHFFFAOYSA-N 452.598 7.676 0 40 JKAB CCOc1cccc([C@@H]2Nc3ccc(C)cc3[C@H](OC(C)=O)C2(C)C)c1OCc1ccccc1Cl 2138639 PYOFFVNQBIRJEJ-NSOVKSMOSA-N 494.031 7.423 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)NCc2ccco2)C1 2182386 SWNOVTSOIBTCDP-INIZCTEOSA-N 471.022 6.328 0 40 JKAB COc1c(S(=O)(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)ccc(Cl)c1Cl 2182612 WAOCYXGDXOBZOX-UHFFFAOYSA-N 467.326 5.127 0 40 JKAB Cc1ccc(-n2nc(C)c(=O)c(-c3ccc(Cl)cc3)c2NC(=O)c2ccccc2C)cc1C 2204701 XJMSSWKRQKUYNM-UHFFFAOYSA-N 457.961 6.039 0 40 JKAB O=c1c2c3c(sc2n2c(SCc4ccccc4Cl)nnc2n1-c1ccccc1)CCC3 2225200 RXQZQQFZLWGZNL-UHFFFAOYSA-N 465.003 5.529 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 2249416 ZLXLTACIJXDJME-JWQCQUIFSA-N 456.933 5.461 0 40 JKAB CCC(=O)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2 2418343 AIXOQINRXLGZPT-UHFFFAOYSA-N 467.396 7.319 0 40 JKAB C[C@H](OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)N[C@@H]1CCCc2ccccc21 2640904 DDBDNGJHOPGVAO-AVRWGWEMSA-N 484.983 6.294 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3c(oc4ccccc43)c2=O)cc1 2692602 LNFIPQLBKCEQCH-UHFFFAOYSA-N 483.593 5.847 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(oc4ccccc43)c2=O)c1 2716038 MRULJLOTVRMDKD-UHFFFAOYSA-N 491.956 5.525 0 40 JKAB CCN(CC)c1ccc2c(C)c(-c3c(C)c4ccc(N(CC)CC)cc4oc3=O)c(=O)oc2c1 3092922 LEHYIHILSXTOTI-UHFFFAOYSA-N 460.574 5.876 0 40 JKAB Cc1ccccc1N[P@@]1(=O)c2c(C)nn(-c3ccccc3)c2N=C(c2ccc(F)cc2)N1C 3199070 BEVYXSQMUVHKBT-XIFFEERXSA-N 459.465 5.582 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)COC(=O)c1ccccn1 3305058 CZRMJQREKGIMSO-UHFFFAOYSA-N 479.341 5.089 0 40 JKAB Cc1ccc(-c2csc(=S)n2CC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 3311050 LZTZFMIBOSLVKE-UHFFFAOYSA-N 475.643 5.878 0 40 JKAB CCC[C@@H](CNC(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C)c1ccc(Cl)cc1Cl 3357333 QXGRIYOLYFKINB-HNNXBMFYSA-N 485.433 5.487 0 40 JKAB O=C(COC(=O)c1cc2c(s1)CCCC2)Nc1cc(-c2ccccc2)nn1-c1ccccc1 3427673 UITGIYKLGFXQGC-UHFFFAOYSA-N 457.555 5.275 0 40 JKAB O=C(O)COc1ccc(C=C(C(=O)Nc2ccccc2Cl)C(=O)Nc2ccccc2Cl)cc1 3431348 VJXHUIFPJVAODQ-UHFFFAOYSA-N 485.323 5.118 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1cc(-c2ccccc2)nn1-c1ccccc1 3435836 KBNRCXKEJRKAGF-UHFFFAOYSA-N 497.649 6.154 0 40 JKAB CCC[C@H]([C@@H](CC)CNC(=O)Nc1cccc2ccccc12)N(C)C(=O)Nc1cccc2ccccc12 4975066 VIXDRDZJCSXRCV-PZGXJGMVSA-N 496.655 7.473 0 40 JKAB CCCCN(CCCC)C(=O)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(C)C 6472331 HRDSYDPVFADSOK-RUZDIDTESA-N 481.637 5.131 0 40 JKAB O=C(c1cccnc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 8444304 DREAZDBEZRPZSW-AVMYOTTBSA-N 462.380 6.825 0 40 JKAB C[C@H](Oc1ccc(Br)cc1Br)C(=O)Nc1ccc(Cl)c(Cl)c1 8452401 ONMULTHYYSXSAF-QMMMGPOBSA-N 467.972 5.924 0 40 JKAB CC(C)=CCCC1=CC[C@H]([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)[C@H](C)C1 8723349 NJHGFUBJZKCARS-RASJMTDNSA-N 498.696 7.680 0 40 JKAB CSc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)cc3)CC2=O)c1 8758217 VZMYWVRTOYOCCG-HXUWFJFHSA-N 457.599 5.666 0 40 JKAB O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1cccc2c(Br)cccc12 8831956 NEKWMKHSHXMMCJ-UHFFFAOYSA-N 457.327 6.341 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)cc1OCCC 8867880 NPXQJAWGSPPBQN-IBGZPJMESA-N 481.593 6.152 0 40 JKAB COc1cc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)ccc1OCc1ccc(Cl)cc1 8902066 KPVLEOBARJDVGF-UHFFFAOYSA-N 497.982 7.032 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 8902766 CMMICGCCWIVFHV-JLHYYAGUSA-N 455.495 6.054 0 40 JKAB COc1ccc(Cl)c(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(C)cc3)CC2=O)c1 8915829 UWTFBURYLCEEBO-IBGZPJMESA-N 475.976 5.606 0 40 JKAB COC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCc3cccc(Cl)c3)cc2O)cc1 9129110 CZZGXWAYRUMWGA-UHFFFAOYSA-N 450.878 5.594 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1 9209188 OALMMMOQTIDHSM-XMMPIXPASA-N 470.598 5.934 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OCCC(C)C)c2)c1 9280956 ZMMDBNHPWPNEAV-RUZDIDTESA-N 454.526 5.671 0 40 JKAB COCc1cc(C)nc2sc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c(N)c12 9295515 KHNBWUFJJMTDJK-UHFFFAOYSA-N 461.631 6.053 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2-c2ccccc2)cc1 9308261 MODPTLWVFCYJKI-UHFFFAOYSA-N 458.587 5.797 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1cc(Cl)ccc1Cl 9309247 AYEDTTFRGOLWKB-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 9345057 YDXWRJNGOYBDIH-FTJBHMTQSA-N 482.609 6.185 0 40 JKAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(Br)s3)=NN12 9347651 NAYFVVLWFNGACI-OAHLLOKOSA-N 497.256 5.239 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccc(F)cc5c(=O)c4[C@H]3c3cccc(O)c3)sc2c1 9488222 XBVVTPQEUICEPA-JOCHJYFZSA-N 488.496 5.396 0 40 JKAB CCCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 9556576 FROZUBYBTPOWEW-QHCPKHFHSA-N 474.582 6.185 0 40 JKAB COc1ccc(CC(=O)Nc2nnc(SCc3cccc4ccccc34)s2)cc1OC 9599903 HGLWHEJJGZLRKJ-UHFFFAOYSA-N 451.573 5.182 0 40 JKAB CCOc1ccc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3cc4c(cc3c2=O)OCO4)cc1 9610729 PHYCWSWMOAUBSY-UHFFFAOYSA-N 461.901 5.062 0 40 JKAB O=C(c1cc(-c2ccco2)nc2c1cnn2Cc1ccc2c(c1)OCO2)N1CCC[C@H]1c1cccs1 9644859 ZRXBZESCLQMQOF-NRFANRHFSA-N 498.564 5.507 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)NC3CCCCCC3)nnc2-c2ccccc2OC)cc1 9647168 OGDFHWNLSUAFKA-UHFFFAOYSA-N 480.634 5.273 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F 9666272 KSQYHLIEKCRMOO-UHFFFAOYSA-N 486.931 5.605 0 40 JKAB CCCn1c(NC(=O)[C@@H](CCSC)NC(=O)c2ccc(Cl)cc2Cl)nc2ccccc21 9716344 OZZUDDFFMPGJPE-GOSISDBHSA-N 479.433 5.243 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc(-c2ccccc2)[nH]1 9882345 CSJFNDMCYUTEJQ-UHFFFAOYSA-N 470.601 5.169 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nc(-c2ccccc2Br)n[nH]1 9990625 AIAQQXDBODDNOP-LBPRGKRZSA-N 488.436 5.156 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)nc2c1 10120236 VYVSDJLPRGNNTG-UHFFFAOYSA-N 484.508 5.935 0 40 JKAB COc1ccc(CCNCc2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1 10315624 BKHZUYCKXKOMCL-UHFFFAOYSA-N 453.413 6.646 0 40 JKAB O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@@H](C(=O)C(F)(F)F)[C@](O)(c2ccc(Cl)cc2)N1 12376806 VAWYUBMNOIEYHT-MIZPHKNDSA-N 490.865 5.079 0 40 JKAB Cc1ccc(Cl)cc1NC1=C2C[C@@H](C(C)(C)C)CC=C2N(c2cc(Cl)ccc2C)C1=O 12462393 UYXQHMMZGRJGNQ-KRWDZBQOSA-N 455.429 7.663 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nnc(C45CC6CC(CC(C6)C4)C5)s3)cc12 12564297 NHZPHKMFCPUOTD-UHFFFAOYSA-N 475.643 5.967 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2[C@@H](C)CCC[C@H]2C)nnc1-c1ccc(Cl)cc1 12566475 VAYKOHCWGXWHQU-HDICACEKSA-N 455.027 5.778 0 40 JKAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)N1CCC[C@H]2CCCC[C@@H]21 12640942 CTFQYEMNOSQQKT-KNQAVFIVSA-N 480.609 5.259 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1 12660038 QGBWJIZEUSBTCM-UHFFFAOYSA-N 459.358 5.467 0 40 JKAB COc1ccc2cc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)ccc2c1 12749030 ORMSJOJVANZTCE-UHFFFAOYSA-N 494.657 5.031 0 40 JKAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)c(Cl)c1)C1=CCCC1 12795352 PSHHHHUSBKGHFW-UHFFFAOYSA-N 469.994 5.056 0 40 JKAB C/C=C/c1ccc(OCC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CCCC2)c(OC)c1 13010004 YINGIAVQDBHJQY-ZZXKWVIFSA-N 481.980 5.782 0 40 JKAB CCc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccc(OC)c2OC)cc1 13026049 WAELQSDFBXWIOD-RUZDIDTESA-N 476.573 5.306 0 40 JKAB Cc1cc2oc(=O)cc(COC(=O)c3ccccc3SCC(=O)NC(C)C)c2cc1C(C)C 13037965 ICYLHRQPZHIMFI-UHFFFAOYSA-N 467.587 5.199 0 40 JKAB CSc1ccc([C@H](c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 13139638 YFDJXOLOMMRXNF-DEOSSOPVSA-N 484.577 5.199 0 40 JKAB aggregator O=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 13164480 LWEFSDAVCDDBCI-UHFFFAOYSA-N 494.473 5.156 0 40 JKAB COC(=O)c1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2C)cc1 13502176 LYNOEBYKKSVNDG-SANMLTNESA-N 485.584 5.014 0 40 JKAB COc1cc(OC)cc(-c2cc3nc(-c4ccccc4)cc(NCc4ccc(C)cc4)n3n2)c1 13562768 SJIBFZFIHOZBBV-UHFFFAOYSA-N 450.542 6.001 0 40 JKAB CCN(CC)C(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584438 MPQKHHBEFFORMD-UHFFFAOYSA-N 451.013 5.003 0 40 JKAB CC(C)CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584555 AQDUHKZXAANZOJ-UHFFFAOYSA-N 495.464 5.265 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccccc1F 14270680 YJDSTAATWMNPLG-UHFFFAOYSA-N 463.534 5.893 0 40 JKAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1 14273796 WINNPDOAJATNFA-UHFFFAOYSA-N 477.815 5.160 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 14279176 RFOKOCOJVZHBCQ-CXUHLZMHSA-N 488.031 6.078 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 14397407 UKMAPLWWXUINHH-UHFFFAOYSA-N 452.576 5.210 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N[C@@H]1CCCc2ccccc21 14806210 LDDMGQPAFXMYFH-GAJHUEQPSA-N 490.028 5.714 0 40 JKAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)CC(=O)N2 15083377 YLQANJVNMWMTOO-LJQANCHMSA-N 480.355 5.331 0 40 JKAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2sccc2C)cc1 15320879 QQMHMWBEXRRFDE-JOCHJYFZSA-N 493.654 5.029 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)c5ccc(C)c(F)c5)cc4s3)cc(=O)n2o1 15864954 GJHIROSFJUGUFM-UHFFFAOYSA-N 480.546 5.198 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O 15882858 MNRLCLKRAZEUNI-UHFFFAOYSA-N 465.269 5.239 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CC[C@H](C(C)(C)C)C3)c(C)c1 15946061 SUUNODGFGHIBBZ-IBGZPJMESA-N 467.679 5.803 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1 16161525 OWMJPHYPZNZQGU-UHFFFAOYSA-N 465.582 5.571 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2c(-c3ccc(C)cc3)csc2c(=O)n1CC 16846197 RFKJIDUCYOTGHJ-UHFFFAOYSA-N 477.655 6.055 0 40 JKAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Oc3ccccc3)cc2)c1 17206533 ZSMJAJNSHJDWCP-UHFFFAOYSA-N 482.565 6.275 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1cc(-c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)nc2ccccc12 18243992 JCDJMFVMIDDYDW-SZPZYZBQSA-N 498.579 5.353 0 40 JKAB O=C(CSCc1cccc(Br)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20238346 GEWFFMJLOSWMCI-UHFFFAOYSA-N 495.486 5.616 0 40 JKAB CC1CCN(c2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)c(C(F)(F)F)c4)c3)nn2)CC1 20604360 WMLVRDJUTGBDGR-UHFFFAOYSA-N 494.514 5.339 0 40 JKAB CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255482 BGBUDAHSATWXRQ-UHFFFAOYSA-N 496.394 6.673 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430807 JUXZCXBLIYQYKK-QFIPXVFZSA-N 456.995 5.111 0 40 JKAB O=C(c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)N1CCC(Cc2ccccc2)CC1 22523140 QMPGFTWDJBMOOK-UHFFFAOYSA-N 469.006 5.236 0 40 JKAB Cc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 22739140 YWKAGDNZFDCKAW-UHFFFAOYSA-N 482.359 5.398 0 40 JKAB C[C@H](NC(=O)Nc1ccccc1)C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 24751009 AROFICRDZUPPFY-LAUBAEHRSA-N 460.965 5.280 0 40 JKAB O=c1/c(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2nc(/C=C/c3cccs3)nn12 27022383 OEABMOPGFKYQER-LJOVRERSSA-N 471.485 5.209 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4ccccc4nc3Sc3ccc(C)cc3)C(=O)O2)cc1 27572912 OQVCLRLALBQRBM-LFVJCYFKSA-N 452.535 6.048 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32115606 WSIADIYDRUSJLB-QHHAFSJGSA-N 479.697 7.385 0 40 JKAB COCc1c(C(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)sc2cccc(F)c12 32753569 FKLAOESPPVBLGJ-UHFFFAOYSA-N 469.969 5.351 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)ccc1OC(=O)c1cccnc1 32869764 KRAAXLHEAZDCGE-RUZDIDTESA-N 469.472 5.220 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cccc(F)c4)cc3s2)cc1 33018463 HTQXAYGIIGWJAP-UHFFFAOYSA-N 482.562 5.819 0 40 JKAB Cc1oc(-c2ccccc2)nc1CSc1nc2c(-c3ccccc3)cn(C)c2c(=O)n1CCC(C)C 33114617 FATBAIGDFVFZGZ-UHFFFAOYSA-N 498.652 6.704 0 40 JKAB COc1ccc(OCCSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 33642060 SBESVYQKQFQEMO-UHFFFAOYSA-N 464.612 5.506 0 40 JKAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)c1 33760301 IJBZXKRPYHGVDQ-INIZCTEOSA-N 491.034 5.119 0 40 JKAB Cn1ccc2cc(NC(=O)C3(N(Cc4cccnc4)C(=O)Cc4ccccc4)CCCC3)ccc21 34707358 AZHXVQOKQHMIGC-UHFFFAOYSA-N 466.585 5.096 0 40 JKAB O=C(CN1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1)N(c1ccccc1)c1ccccc1 36351085 PDBLOGXHKXQOSN-UHFFFAOYSA-N 489.044 5.950 0 40 JKAB CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(NC(=O)[C@H](C)n2nc(C)cc2C)c(Cl)c1 48311306 FCJXNBNWXLJTTO-APWZRJJASA-N 483.012 5.884 0 40 JKAB Fc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@H](c3ccc4nccnc4c3)C2)cc1 58420670 IOTRSQOELKKYKK-VWLOTQADSA-N 455.562 5.037 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 59435652 UEFAALLDTTUMCN-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)cc1Cl 59483477 CCDVDRSZXJGUPN-UHFFFAOYSA-N 496.057 6.560 0 40 JKAB CCCOc1ccc(Cl)cc1NC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O 59776882 FTCSDPYCYUXMIG-UHFFFAOYSA-N 465.859 5.254 0 40 JKAB COc1ccc(-n2c([C@H](C)N3CCCCC3)nn(CN3CCC[C@H](C(F)(F)F)C3)c2=S)cc1 62591899 FDQSSOVAESQTPK-ROUUACIJSA-N 483.604 5.191 0 40 JKAB Cc1cc(NC(=O)C(=O)N[C@@H](Cc2cccc(F)c2)c2cccc(F)c2)ccc1Oc1cccnc1 84093743 XMVGNFRGGCREMS-VWLOTQADSA-N 487.506 5.499 0 40 JKAB COc1cc(/C=C2/C[C@H](C)Cc3c2nc2ccccc2c3C(=O)O)cc(Br)c1O 89941390 STPSTOFCTAQLPJ-CJAAZZPWSA-N 454.320 5.533 0 40 JKAB COC(=O)C[C@H](c1ccc(-c2ccccc2)o1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115002 WNDFPQUKRIACSV-LJQANCHMSA-N 482.488 5.826 0 40 JKAB biogenic c1ccc(-c2occ3ccc([C@H]4Nc5ccccc5C(c5ccccc5)(c5ccccc5)O4)cc23)cc1 96306111 QJJYHQYLFJAAIS-XIFFEERXSA-N 479.579 8.533 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc2ccccc12 100187059 VGTQURCBKMLVFM-XSLCZBKOSA-N 453.541 6.263 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(OC)cc4)C3=C(O)C2)cc1 100426161 GGKBNWKSBJRMBA-ONOMSOESSA-N 468.553 6.274 0 40 JKAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3cccs3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 100558861 VDJMILZIOPAUCW-QYZOEREBSA-N 478.879 5.471 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1C 101160633 WQTMRVXPDUQCJJ-VABKMULXSA-N 467.352 5.661 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@@H](C)[C@H]4C[C@@H]5CC[C@@H]4C5)cc3n2)s1 102004015 FMEAUWKTIKVAJF-DSJMHWKBSA-N 462.541 5.594 0 40 JKAB Cc1cc(C)c(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)c(C)c1 102966587 MRKJPKQVNSLUQT-HYARGMPZSA-N 450.460 6.271 0 40 JKAB COc1ccc(/C=C2/CC[C@H](C)C3=C2NC(=S)N[C@H]3c2ccc(OC)c(OC)c2)cc1OC 104318052 GURFECTXWZXOPD-CNVOQJNESA-N 466.603 5.007 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1OC 106700698 BJIWYPXUYRTMQN-GRSHGNNSSA-N 452.359 6.027 0 40 JKAB CC[C@@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118931904 SNLRWRYYFMQYJK-OXYBIJORSA-N 456.755 8.452 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@]5(C)[C@H](C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C5(Cl)Cl 118936424 DZLHDHZKWZQHFB-FNQLPUATSA-N 495.619 9.097 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3C[C@H](F)[C@@]2(O)C1 123247567 FPKAKGMAUFANQP-GJQQSYTOSA-N 464.706 7.102 0 40 JKAB COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)[C@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)cc1 170612723 XVOKGWXJRLXHDE-UURWUYTMSA-N 484.668 5.271 0 40 JKAB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(C)cc4)C3=O)o2)ccc1Cl 214502172 YFDUNVMCTKPAFE-CIAFOILYSA-N 467.930 5.932 0 40 JKAB COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)c1OC 215701785 OFOGIDIMWXFFFG-HKWRFOASSA-N 486.446 5.012 0 40 JKAB CCc1ccccc1N(CC(=O)NCc1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1 222756464 QNCAFDWNDBWVIT-UHFFFAOYSA-N 472.610 5.222 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 222968484 WAVFIAMBPXRMFN-CQSZACIVSA-N 455.813 5.521 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 223017873 GDTALGHLTIVGKL-GDLZYMKVSA-N 486.656 5.267 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223025467 WEDPGVWOVQGTIC-HHHXNRCGSA-N 476.642 5.337 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CSCc2ccc(Br)cc2)cc1C(C)C 223273808 PSTXRLODOWUIEN-INIZCTEOSA-N 450.442 6.000 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223283839 OMVCHSZZLQOZKL-AREMUKBSSA-N 479.020 5.057 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 223318597 OSSILWHAEFFVSL-SFHVURJKSA-N 465.421 5.323 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223370904 RGRFHFSXZZHVRB-GOSISDBHSA-N 462.204 5.396 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 223373009 ACRKXGUFHILXKU-INIZCTEOSA-N 485.452 5.699 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccccc1 223374172 JRDLUADUDLKRHM-ZEQRLZLVSA-N 467.623 5.655 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223409062 ZFNLACLDSMBECG-QHCPKHFHSA-N 464.631 5.301 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)c(C)c1 223461234 FLAXYDUIMGDULG-SVEHJYQDSA-N 486.656 5.545 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1Cc1cccnc1 223471059 NRTBQTQZXPSKRQ-XZOQPEGZSA-N 490.430 5.203 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 223529659 DINFMJKKGIOOJA-QFIPXVFZSA-N 493.475 6.020 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 223776814 GAMGHHHUMCPQOR-ZEQRLZLVSA-N 496.419 6.834 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)ccc1NC(=O)C(C)C 224088057 FRBWAKXLDIJFNR-FTJBHMTQSA-N 489.689 6.161 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1COc1ccc2ccccc2c1 224314048 PRVSZCYNQORAJX-UHFFFAOYSA-N 451.444 6.699 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 224361613 HWWOJFQNJHVKGH-AREMUKBSSA-N 496.623 5.364 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1cc(C)cc(C)c1C 224613202 KXIIIOHNILVCIT-UHFFFAOYSA-N 471.641 6.684 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224820598 MTKCYORDZLXSFR-NDEPHWFRSA-N 456.630 5.319 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 224846683 FRDYPBHUMLEKMG-HXUWFJFHSA-N 468.613 5.368 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224870587 REAVPXUDXAYACA-SFHVURJKSA-N 461.433 5.711 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)o1 224883770 UKNMCLWZPCSQEY-DNQXCXABSA-N 496.419 6.840 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)N(Cc1ccccc1)Cc1ccccc1 224888253 FXOVTGLKZBDMLI-UHFFFAOYSA-N 475.386 6.266 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225126033 IQZPRWAIJLEMEJ-PMERELPUSA-N 498.667 5.553 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 225287366 IYLSIOHQKNAMRI-MUUNZHRXSA-N 488.697 5.785 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(F)cccc1Cl 225313657 RGDNFLVMIKGTAW-HHHXNRCGSA-N 495.038 5.886 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1 225347536 QGOUJNJQXQJRDJ-MUUNZHRXSA-N 478.677 6.008 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225499249 ATZHKXGWIYQDCX-DEOSSOPVSA-N 475.460 6.182 0 40 JKAB CCC1(CC)C[C@H](NC(=O)COc2ccc3ccccc3c2Br)c2ccccc2O1 225510073 HIVPFMXJQINPTR-FQEVSTJZSA-N 468.391 6.180 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1)Nc1ccc(F)cc1 225595920 RCVZSRINYUBAIH-CLJLJLNGSA-N 491.636 5.529 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225641135 HTPHAHGVAGNBRL-BTYIYWSLSA-N 469.840 5.911 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 225649866 INURAHWPBQSJJH-QGZVFWFLSA-N 465.421 5.438 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225666913 ARLIYSQJHQPOCH-YCRPNKLZSA-N 453.385 5.397 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 225711937 ANBTUJDEZSTIFQ-ITYLOYPMSA-N 452.510 5.577 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)cc1 225721747 MSHUHVCFHGNRBF-HXUWFJFHSA-N 489.454 5.106 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 225723506 YLYSGDAOGALHOG-IIBYNOLFSA-N 451.394 5.094 0 40 JKAB CN1CCC(Oc2ccc(CNC(=S)Nc3ccc(Br)c(Cl)c3)cc2)CC1 225772909 RHFHIXVSEDSFIG-UHFFFAOYSA-N 468.848 5.062 0 40 JKAB C[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)n2)C1 225987016 QKDXUEBZHYOQLF-QGZVFWFLSA-N 492.520 6.208 0 40 JKAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1 257259144 KXBHVPYYPQPHPD-XMMPIXPASA-N 457.593 5.427 0 40 JKAB Cc1cc(C)nc(Nc2ccccc2C(=O)N2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3)C2)n1 257264399 LUEGUUUNQFBAAY-HXUWFJFHSA-N 470.552 5.386 0 40 JKAB O=C(c1cc(-c2cccc(F)c2)no1)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257327225 XANXAMKVTGONTL-OAQYLSRUSA-N 451.885 5.690 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 408595776 OBDAOXXPPYNHOQ-UHFFFAOYSA-N 460.603 5.686 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 408596231 TWZMCAWHXCGXKT-UHFFFAOYSA-N 496.938 5.551 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)Cc2ccccc2)cc1 408617556 BMMLAEHQHMFIER-UHFFFAOYSA-N 493.412 5.222 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(Oc3cccc(C)c3C)cc2)CC1=O 408647324 VALVXHHABGJMLZ-SFHVURJKSA-N 464.949 5.749 0 40 JKAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)cc1C 408654389 GNCVFGWQDRVNEZ-QFIPXVFZSA-N 486.568 5.247 0 40 JKAB O=C(c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1)N1CCCCC1 408667650 CBDSIKZVICBVOY-UHFFFAOYSA-N 472.155 5.727 0 40 JKAB COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408695724 UJLOPIYWXADYLD-AWEZNQCLSA-N 495.384 5.209 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(N3CCCCC3)o2)C1=O 408808568 MOFJWDFXKFGPNM-GKBMWAFKSA-N 450.628 6.324 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F 409059358 WSCAGEJTPPONCK-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4cccc(Cl)c4Cl)o3)C2=O)c1 409087209 HDNNFGXONUKPKS-WQRHYEAKSA-N 470.312 5.093 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccc(Cl)cc2)cc1 409099250 KKEICSQZJFMOQX-UHFFFAOYSA-N 477.033 6.498 0 40 JKAB CCOC(=O)c1sc(NS(=O)(=O)c2cccc3cccc(Cl)c23)c(C(=O)OCC)c1C 409118179 NJMDCWCIPRAAAL-UHFFFAOYSA-N 481.979 5.017 0 40 JKAB COCCN1C(=O)S/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C1=O 409131510 JPBMAFZYVNMEPE-HYARGMPZSA-N 498.398 5.864 0 40 JKAB O=C1S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C(=O)N1c1cccc(Cl)c1 409139360 ABBGDCNHFBLXKC-XYGWBWBKSA-N 488.996 7.005 0 40 JKAB COc1ccccc1OCCn1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)c2ccccc21 409140201 GDVLHOPEMFTKTD-UCQKPKSFSA-N 450.560 5.421 0 40 JKAB O=C(COc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1)Nc1ccccc1 409194203 OTOSSXWEIGPFJM-KGENOOAVSA-N 464.930 5.598 0 40 JKAB COc1ccc(Br)cc1[C@@H]1Nc2c(C(=O)O)cccc2[C@@H]2c3ccccc3C[C@@H]21 409336555 PEKIUSDOQXANNQ-RRPUWOKSSA-N 450.332 5.627 0 40 JKAB CC(C)c1ccc(COc2ccc(O)c(-c3c[nH]nc3-c3ccc4c(c3)OCCCO4)c2)cc1 524733857 WCNYQTISQNXDRJ-UHFFFAOYSA-N 456.542 6.313 0 40 JKAB CC(C)CCN(C(=O)OC(C)(C)C)C12CCC(CO)(CC1)C[C@H]2c1ccc(C(F)(F)F)cc1 575362686 BQGJPIQIOZJLPF-ANYOXOOPSA-N 469.588 6.767 0 40 JKAB CN1CCOc2ccccc2CCCC[C@]2(CCCN(C(=O)c3cc4cc(Cl)ccc4o3)C2)C1=O 643561186 AYCQLNWLSHZQHT-MUUNZHRXSA-N 495.019 5.572 0 40 JKAB CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@H](Cc3cccc(-c4cnc5ccc(Cl)cn45)n3)[C@H]2C1 2037845430 DHBQIUAMNVDZNO-LVCYWYKZSA-N 467.013 5.875 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccccc2)cc1OC 648707 XVJPZPKXLLCYOI-UHFFFAOYSA-N 496.592 5.836 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)NCc4ccc(C(F)(F)F)cc4)sc3n2)cc1 661530 XXJNNDGQXHZGPK-UHFFFAOYSA-N 457.477 5.503 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 778412 CYRFOJXQXSVHFT-UHFFFAOYSA-N 493.368 5.420 0 40 JKAB O=C(Nc1cccnc1Cl)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 825566 CVOGXHVWICUDTK-UHFFFAOYSA-N 452.223 5.369 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc2ccccc12 856995 JIBJHDDVQJKSLL-UHFFFAOYSA-N 479.001 5.365 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)N[C@@H](C)c3ccccc3)cc12 878464 MPAHEVOLSOWVLH-FQEVSTJZSA-N 456.615 5.178 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1C[C@H]1CCCO1)N(c1ccccc1)c1ccccc1 905369 NOTCOBSGMKVXJE-OAQYLSRUSA-N 460.559 5.174 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21)c1ccc(Br)cc1 1320606 WWXQDAHTODKEAL-HSZRJFAPSA-N 488.740 5.249 0 40 JKAB FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c(N4CCC5(CC4)OCCO5)ncnc32)c1 1447548 CNVGXLGBWBNENP-UHFFFAOYSA-N 480.490 5.450 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OCc4ccc(F)cc4Cl)ccc3c2=O)cc1OC 1463883 NPXFOUKNULPIGS-UHFFFAOYSA-N 454.881 6.157 0 40 JKAB biogenic O=C1CS[C@H](c2ccc(Cl)cc2Cl)c2c(-c3ccccc3)nn(-c3ccccc3)c2N1 1839474 VDRSFSZUBOAWGA-HSZRJFAPSA-N 466.393 6.621 0 40 JKAB CCc1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4cccc5ccccc45)ccc3c2=O)cc1 1915168 PIYPMBHXKPZMOV-UHFFFAOYSA-N 490.477 7.899 0 40 JKAB Clc1cccc(Cl)c1CSc1nccc(-c2ccc(-n3cnc(Cl)c3Cl)cc2)n1 2156674 SZVKJXSKRKNXRI-UHFFFAOYSA-N 482.223 7.235 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 2165148 DDRYNMSZPSXVOS-XKZIYDEJSA-N 486.376 6.822 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCCNS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1 2170855 QBLFUQCDYRVBRY-UHFFFAOYSA-N 483.633 5.941 0 40 JKAB O=C(Nc1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1)c1ccccc1F 2189952 CIKDWQRHIZHIFV-UHFFFAOYSA-N 470.594 7.569 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(C)cc2C)cc1 2231339 FYCYZCHMPBUGMI-UHFFFAOYSA-N 488.613 5.593 0 40 JKAB Cc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@@H]3c2ccccc2Cl)cc1 2246443 PIUCZFXKQWZFFW-BJKOFHAPSA-N 461.352 6.106 0 40 JKAB COc1ccc(-c2nnc(SCc3cccc(-c4ccccc4)c3C)n2-c2ccccc2)cc1OC 2321661 ZYJCWEHTCLVCEN-UHFFFAOYSA-N 493.632 7.219 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2c(Cl)cccc2Cl)cc1 2333706 UJVGAOLHISUPKV-UHFFFAOYSA-N 483.395 6.628 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2-c2ccccc2C)C2(CCCC2)Cc2ccccc2-3)cc1 2335803 VYOQJUHWWOLZIU-UHFFFAOYSA-N 478.661 7.177 0 40 JKAB CCn1c2ccccc2c2cc(/N=c3\cc(-c4ccc5c(c4)OCO5)oc4ccccc34)ccc21 2418420 UVCQPHFQXCYGHR-QFMPWRQOSA-N 458.517 7.189 0 40 JKAB CCCCCCOC(=O)c1c(N)n(-c2ccc(Cl)c(C(F)(F)F)c2)c2nc3ccccc3nc12 2438645 RPDZMZBHMBAYTL-UHFFFAOYSA-N 490.913 6.565 0 40 JKAB COc1ccc(-c2cc(C(=O)OCc3nc4sc(C)c(C)c4c(=O)[nH]3)c3ccccc3n2)cc1 2635757 XAGKCJOFKHUDAW-UHFFFAOYSA-N 471.538 5.182 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)n2)cc1 2640752 UTJNEIBVLJSPHM-UHFFFAOYSA-N 495.633 6.368 0 40 JKAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ncc(Cl)cc1Cl 2649303 RWJNCLMXZIRSJU-UHFFFAOYSA-N 474.369 5.563 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)ccc1OCCC(C)C 2702781 UUXTXJASGXXUGZ-HSZRJFAPSA-N 490.581 5.823 0 40 JKAB COc1ccc(-c2nn(Cc3cccc(F)c3)c(-c3ccc(OC)cc3)c2Br)cc1 2733330 PCXCRELJGXLZCO-UHFFFAOYSA-N 467.338 6.184 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(O)c(OC)c1)Nc1ccccc1-2 2745400 KPOGNPJUNXGHJT-NRFANRHFSA-N 454.552 5.047 0 40 JKAB CC(C)OC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CCCc1ccccc1 2758424 XILJHZHZCOXUTR-UHFFFAOYSA-N 483.633 7.609 0 40 JKAB CCn1cc(-c2cc(C(=O)Nc3cnn(Cc4c(F)cc(F)c(F)c4F)c3)c3ccccc3n2)cn1 2804996 NEPXYQRWGJDUJF-UHFFFAOYSA-N 494.452 5.172 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3011203 VCSLGPJIHZYPRS-FZKQIMNGSA-N 499.276 5.831 0 40 JKAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3166557 AWSCEPQVZDBCST-UHFFFAOYSA-N 496.569 5.593 0 40 JKAB CC1(C)CC(=O)c2c(oc3c(Cl)cc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc23)C1 3237276 SMEUKMDRQGLWEF-UHFFFAOYSA-N 472.777 6.349 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)cc1 3287849 JJMCUAOGUPOATQ-IBGZPJMESA-N 462.663 6.785 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)c(C)c2)cc1 3340619 SLYBWMDZGKURNR-FQEVSTJZSA-N 464.631 5.647 0 40 JKAB CN(Cc1ccccc1)Cn1nc(Cn2cnc3ccccc32)n(-c2ccccc2Cl)c1=S 3343534 YUKGRZGMQNYXEH-UHFFFAOYSA-N 475.021 5.544 0 40 JKAB Cc1ccc(-c2nc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3Cl)C4=O)cs2)cc1 3433386 BNSMAAJRCCTNFN-UHFFFAOYSA-N 488.952 5.930 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)Nc1cc(Cl)ccc1Cl 3535644 JSNWBMIKTGHYHR-ZFWWWQNUSA-N 478.401 5.002 0 40 JKAB O=S1(=O)c2ccccc2N[C@@H](c2ccccc2OCc2ccccc2)N1Cc1ccccc1 3633505 LWWNPLJXJDWRPH-HHHXNRCGSA-N 456.567 5.581 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1CNc1ccc2c(c1)oc1ccccc12 4043101 MNOKDCHBALCHLT-HCXPYDJZSA-N 470.528 5.848 0 40 JKAB C[C@@H](Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)C(=O)OC1CCCCC1 4289754 NCXQSWRUTROMII-OAHLLOKOSA-N 487.346 5.991 0 40 JKAB O=C(CSc1nnc(-c2n[nH]c3ccccc23)n1-c1ccccc1)Nc1cccc(Cl)c1 6017340 UINJOESVYKRDHC-UHFFFAOYSA-N 460.950 5.195 0 40 JKAB aggregator C[C@H](Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 6023417 IBBPUCAIWJKPKA-HNNXBMFYSA-N 483.391 5.366 0 40 JKAB CC(=O)N1c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2C(C)=CC1(C)C 6461729 NMQDTTRDVOXAID-UHFFFAOYSA-N 457.617 7.618 0 40 JKAB Clc1ccc(/C=C/C2=NN(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)C2)c(Cl)c1 8397288 NPJXVABPBZWCMC-BWAMLYQTSA-N 462.207 8.321 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 8432375 NSJBFZMGWAFLAI-VWLOTQADSA-N 497.023 7.376 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc(OCC)c1OCC 8439963 XPOQEKBUDPELJZ-UHFFFAOYSA-N 462.571 6.412 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)CSc3ccccc3)c2-c2nc3ccccc3s2)C1 8601554 IPZOUUDYKUXFTL-UHFFFAOYSA-N 479.652 5.660 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2cccc(C(F)(F)F)c2)no1 8752175 FMNQWRLXKIUBLM-UHFFFAOYSA-N 493.898 5.634 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)c1 8810517 KKXNLBISTXZTGA-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810537 ANGHXWSSSOUFDF-UHFFFAOYSA-N 487.767 6.147 0 40 JKAB c1ccc(Oc2ccc(C3=NN4[C@H](C3)c3ccccc3OC43CCC(c4ccccc4)CC3)cc2)cc1 8836969 XFSPFSIYLZHIEF-LISILFMJSA-N 486.615 8.077 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3cc(=O)oc4cc(C)ccc34)oc3ccccc23)cc1OC 8876905 JFVJJIUIXTWBIY-UHFFFAOYSA-N 455.466 5.784 0 40 JKAB biogenic CCCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1 8923492 RMIBWFBIOVEOFF-AREMUKBSSA-N 468.380 5.953 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)=NC2=O)cc1 8943644 CTZPWKFQGAOLKY-UNMCSNQZSA-N 492.988 5.419 0 40 JKAB CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Cl)c(C)c1)c1ccccc12 8974169 MHAGXBLVRMSESL-UHFFFAOYSA-N 485.989 6.614 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c(C)c1 8985809 DRUBMNVURBLJIF-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB COc1cccc(-c2nc3c(c(SCc4cccc(Cl)c4)n2)Cc2c(CO)cnc(C)c2O3)c1 9116481 XNQPFMXEYYHEAF-UHFFFAOYSA-N 492.000 5.990 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc(Nc3ccccc3F)s2)c2ccccc2)c1 9129340 GAQLIHRBRMKQTG-OAQYLSRUSA-N 478.574 6.096 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc(Cl)cc1)N(Cc1cccnc1)C3=O 9236016 ZNVPLIQRAOPYSC-NRFANRHFSA-N 451.309 5.549 0 40 JKAB C[C@@H](NC(=O)CSCc1cc(=O)oc2cc3c(cc12)CCC3)c1ccc(Br)cc1 9244541 GLLAYOQWFVASAG-CQSZACIVSA-N 472.404 5.155 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc(C)cc(C)c1C(=O)Nc1ccc(C)cc1 9250049 HZZNQBKWEPQWIQ-UHFFFAOYSA-N 469.994 5.652 0 40 JKAB CCCCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cs/c1=N\c1ccccc1 9292034 VYVUHIKCZQDVNN-PSJGBMLXSA-N 485.675 5.047 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(F)cc1 9306066 RQHZYMBJUHIOTD-UHFFFAOYSA-N 450.539 5.209 0 40 JKAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)Nc1c(Cl)cc(Cl)cc1Cl 9466510 CYWOHRUZOLWIGF-UHFFFAOYSA-N 464.761 5.724 0 40 JKAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N1N=C(c2cccs2)C[C@H]1c1cccs1 9549014 NIEYFQGPIVEVQA-INIZCTEOSA-N 451.602 5.065 0 40 JKAB CC(=O)c1sc2nc(CSc3ncnc4sc(-c5ccccc5)cc34)[nH]c(=O)c2c1C 9670578 OBVMAWLPQFEJKZ-UHFFFAOYSA-N 464.597 5.460 0 40 JKAB COc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2SCC(=O)NCc2ccco2)cc1 9674132 CNQBIPNZJCXBBV-UHFFFAOYSA-N 453.951 5.407 0 40 JKAB O=C(CSc1[nH]c(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 9674218 CLHXUKOWHOPJKE-UHFFFAOYSA-N 461.518 5.385 0 40 JKAB CCOc1ccc([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1 9679194 FYTKGPLKTOHMKQ-VWLOTQADSA-N 488.385 6.296 0 40 JKAB Clc1ccc(-c2cnc(NCc3cccc(OCc4ccccc4)c3)n2CCc2ccccc2)cc1 9849640 IQGWHPBOIUXNCD-UHFFFAOYSA-N 494.038 7.637 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cc(Cl)ccc4Cl)cc3)nc2c1 10119719 UFBFTAWKGLQNBF-UHFFFAOYSA-N 490.184 7.379 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3)oc2cc1C 10120419 AUIAIRIGSPMAHC-UHFFFAOYSA-N 456.929 6.955 0 40 JKAB O=C(CCCSc1ccc(F)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 10218147 JPMJXYCOKIRUMV-UHFFFAOYSA-N 450.004 5.310 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)c3ccc(Cl)cc3)c(Cl)cc12 11866682 RFYBIRNHKCCXMY-UHFFFAOYSA-N 453.321 6.261 0 40 JKAB Brc1ccccc1CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1 12377110 BREFFWZYHXMUGU-NRFANRHFSA-N 480.387 5.835 0 40 JKAB CCCn1c(CN[C@@H](c2ccc(CC)cc2)c2cccs2)nc2cc(S(=O)(=O)N(C)C)ccc21 12519924 XHWBWSINZYPNHL-SANMLTNESA-N 496.702 5.200 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](NCC12CC3CC(CC(C3)C1)C2)c1ccccc1 12563635 VONNUPAYOBXJPH-IZKRSNETSA-N 476.970 6.845 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nnc(C3CC3)n2Cc2ccccc2)cs1 12568131 IYFQLKKFVWDVCX-UHFFFAOYSA-N 496.061 6.291 0 40 JKAB COCCn1c(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nnc1-c1ccccc1 12624243 OTCYLAVXARGLJB-QFIPXVFZSA-N 462.550 5.203 0 40 JKAB Cc1ccc(N[C@H](CCSc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)cc1 12635394 WXXNHWNXUHAUTN-RUZDIDTESA-N 457.643 6.697 0 40 JKAB COc1cc2cc(CN(Cc3ccc(C)cc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC 12709498 QRAYCJAQPUXPRV-UHFFFAOYSA-N 491.975 5.741 0 40 JKAB CC(C)n1c(SCC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)nc2cc(Cl)ccc2c1=O 12800201 SXAJIGDZMXBTFY-UHFFFAOYSA-N 472.010 5.590 0 40 JKAB CCOc1ccc(N2C(=O)N3C[C@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 12872636 COQZSVXIOZIMRZ-MNNSJKJDSA-N 481.552 5.405 0 40 JKAB biogenic CN(CC(=O)Nc1c(Cl)cccc1Cl)Cc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1 12996889 BMSYBUHXKAPMKY-UHFFFAOYSA-N 491.375 5.168 0 40 JKAB CCOc1ccc(C(=O)[C@H](C)OC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1 13040260 CMBJVYXNVKCNBT-VUSFMPOISA-N 456.901 5.200 0 40 JKAB CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13064950 KUUGSWMBRKWKNL-AREMUKBSSA-N 488.611 5.215 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nc2scc(-c3ccccc3)c2c1=O 13098556 RLELSRIABWAXQN-UHFFFAOYSA-N 463.628 5.429 0 40 JKAB COc1cc(-c2cc(C(=O)OCCOc3ccccc3F)c3ccccc3n2)cc(OC)c1OC 13129194 YXHRSVFJOXKKQI-UHFFFAOYSA-N 477.488 5.303 0 40 JKAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1ccccc1OCc1ccccc1 13149247 UBGJUJNIROBFKZ-UHFFFAOYSA-N 491.996 7.077 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cccs2)c2ccc3c(c2)OCO3)cc1 13151204 UCMXPQIREIJBOM-RUZDIDTESA-N 492.597 5.322 0 40 JKAB COc1cccc2cc(C(=O)Nc3nc(-c4cccs4)c(C)s3)/c(=N/c3ccccc3)oc12 13425386 NTTSJYHYOZREJM-LCUIJRPUSA-N 473.579 6.420 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)/C=C\c2ccc(Br)cc2)sc2c1CCCC2 13646720 DUDCJSDBMVZNII-XFXZXTDPSA-N 493.448 5.093 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13677040 XMJOPZIAQHPILV-CYBMUJFWSA-N 495.350 5.193 0 40 JKAB Cn1c(-c2ccc(Br)cc2)c([C@H]2c3ccccc3C(=O)N2C2CCCCC2)c2ccccc21 13943826 KPTAWWTWRUMFEN-MUUNZHRXSA-N 499.452 7.486 0 40 JKAB O=c1[nH]c(CSc2nn(-c3ccc(Cl)c(Cl)c3)c(=S)s2)nc2ccsc12 13987005 ULXVSGHOLLUBAD-UHFFFAOYSA-N 459.430 5.560 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2nc3cc(Cl)c(C)cc3s2)cc1Cl 14270760 AUXDGBCTMNKVRB-UHFFFAOYSA-N 460.795 5.700 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(C(F)(F)F)cc1Cl 14272967 UZANOTKRRWEFTJ-ZZXKWVIFSA-N 460.666 7.578 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 14277330 BRTXLJYKNVBOIF-OAHLLOKOSA-N 488.440 6.759 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cccc(Cl)c1Cl 14278651 QEOKWYXMNZAVCN-AATRIKPKSA-N 479.983 6.179 0 40 JKAB CC(C)C(=O)N1c2ccccc2[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1C 14607280 OSZAIADYGCOCCR-UQBPGWFLSA-N 483.033 6.058 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@@H](Sc1nnc(/C=C/c2ccc(F)cc2)[nH]1)c1ccccc1 14897797 ROCBLHJZDJIJQQ-FHWWYNCCSA-N 454.530 6.312 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OC(C)=O 15228772 MDYXPXFEXWXFQF-CAOOACKPSA-N 468.314 5.177 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nnc(-c2ccc(OC)cc2)n1C[C@@H]1CCCO1 15230575 XSVUULWSASIISC-IBGZPJMESA-N 493.585 5.348 0 40 JKAB CC(C)(C)C(=O)[C@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16000949 GEQAKVQGBSMXMJ-DOIPELPJSA-N 469.368 5.124 0 40 JKAB COc1ccc(CCNCc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)cc1OC 16227374 MKWWDKDJZJBIEY-UHFFFAOYSA-N 496.434 7.075 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)c4ccc(Cl)cc4)sc3n2)cc1 16311086 PTOFLLGZDMLSTQ-UHFFFAOYSA-N 454.982 7.405 0 40 JKAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)ccc1OCc1c(F)cccc1Cl 16605942 RCZUMVBHAMROSP-YFKJYVEOSA-N 458.017 6.905 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(Cl)cc(NS(=O)(=O)c3ccc(C)cc3)cc12 16779616 TUIMUQPLGGPJOK-UHFFFAOYSA-N 497.016 6.187 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3cccc(Br)c3)nnc2-c2ccccn2)cc1 16789485 VCTCPEOIRJZWDG-UHFFFAOYSA-N 465.376 5.375 0 40 JKAB O[C@]1(C(F)(F)F)[C@H]2CCCCCC2=NN1c1nc(-c2ccc(Br)cc2)cs1 16957673 JUNXAMYJJQYKDH-GUYCJALGSA-N 460.319 5.580 0 40 JKAB Clc1ccc2c(c1)C(c1ccccc1Cl)=Nc1ccc(Cl)cc1C(c1ccccc1Cl)=N2 18127674 LEIYPSZCONJIAJ-UHFFFAOYSA-N 496.224 8.952 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@H](CC(C)C)c3ccccc3)c2)cc1 20105975 DWKJZECJNWZQJT-XMMPIXPASA-N 471.022 5.966 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc3nn(-c4ccc(C(C)C)cc4)nc3c2)cc1Cl 20610494 ZTBPEJGTZDKRCU-UHFFFAOYSA-N 455.345 6.112 0 40 JKAB CCOc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22274624 DVKHFGXYYHJPJZ-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB Cc1ccc(-c2csc(NC(=O)Cn3cc(C=O)c4cc(Br)ccc43)n2)cc1 22535967 YQFPWAXSGNYDCC-UHFFFAOYSA-N 454.349 5.287 0 40 JKAB Cc1ccc(-n2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)cc1C 22562477 JCBUUTRHIICFFP-UHFFFAOYSA-N 456.439 7.026 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)cc3n2)cc1 22818654 AXIDMMFBSOMHCD-UHFFFAOYSA-N 498.414 6.143 0 40 JKAB CCc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(Br)cc2)cc1 23125767 ORMZOLKEKGDEKP-UHFFFAOYSA-N 479.421 5.150 0 40 JKAB CCOC(=O)CC1CCN(C(=O)c2cc3c(C)nn(-c4cccc(C(F)(F)F)c4)c3s2)CC1 24745554 MROWACCIJDQQDA-UHFFFAOYSA-N 479.524 5.220 0 40 JKAB COc1ccc(-c2cs/c(=N\c3ccc(C)cc3)n2CCc2ccc(OC)c(OC)c2)cc1 27028046 UHXZVNQMKMKMAP-DQSJHHFOSA-N 460.599 6.026 0 40 JKAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCC[C@H]1c1nc2ccccc2s1 31392602 MVBZBUOJZLQNQQ-QFIPXVFZSA-N 455.587 5.405 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1Cl 32116486 NSNBNOJUDPFWRP-UHFFFAOYSA-N 478.593 5.006 0 40 JKAB O=c1cc(CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)nc2sc3ccccc3n12 32691774 DRKSOWZJXLWIAS-UHFFFAOYSA-N 499.596 5.512 0 40 JKAB O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 33664239 NYTYWGHJLLCOGF-UHFFFAOYSA-N 482.517 5.379 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=S)N=C2O)cc1OC 33739771 JVRAZCGSDNIOIW-BFERYNQYSA-N 472.994 5.814 0 40 JKAB COc1cc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c(OC)cc1Cl 34718962 KHQYPKAKRKWBJB-UHFFFAOYSA-N 475.806 6.006 0 40 JKAB FC(F)(F)[C@H]1CCCN(Cc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)C1 34892484 WUJNCELNKSPYHE-PXNSSMCTSA-N 456.302 5.831 0 40 JKAB Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)ccc3o2)c1 35086065 PTUMCBUYKFTUNX-UHFFFAOYSA-N 481.577 6.807 0 40 JKAB CC1=C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 35442755 IATUBIXXDFFYQO-LSQMVHIFSA-N 489.639 5.490 0 40 JKAB biogenic,in-vitro Cc1c(C(=O)Nc2ccccc2C(F)(F)F)nnc2c(-c3cccc(Cl)c3)c(C(C)C)nn12 40385055 NZRXQLCTGFDJFD-UHFFFAOYSA-N 473.886 6.148 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(OC)cc1 44901792 DXRGVKZVONAPAN-SQHAQQRYSA-N 460.599 5.351 0 40 JKAB O=c1c2sccc2n2c(SCc3ccc(Br)cc3)nnc2n1Cc1cccs1 45924523 GEATUVUTICAOEO-UHFFFAOYSA-N 489.445 5.270 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)[nH]c1-c1ccc(F)cc1)Nc1nccs1 49421461 ONZRNVVPQPPZKN-UHFFFAOYSA-N 489.395 5.833 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2Br)nc2ccsc2c1=O 67209370 KUYFTCCEQDZVMI-UHFFFAOYSA-N 486.416 5.249 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)N(C)c2cccc(Cl)c2)nc2ccsc2c1=O 67217458 CIXGIMSZIKNGJK-UHFFFAOYSA-N 473.982 5.303 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1 67689750 KZNDGDRLRBGZID-UHFFFAOYSA-N 493.507 5.395 0 40 JKAB CSCC[C@@H](NC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O)c1nc2ccccc2s1 89493675 VWDWPWJIUHQVGW-RDTXWAMCSA-N 478.064 5.363 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4onc(C)c4[C@@H](c4cccc(OC)c4OC)C3=C(O)C2)cc1OC 102718957 YTYQXXYCAXHURX-VOIUYBSRSA-N 476.529 5.625 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 106979177 ASUMMLDRCNGFHU-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB COc1cc(CNc2ccc(F)cc2)cc(Br)c1OCc1ccccc1Cl 107031422 JWMKPXKPESKSNJ-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4oc(-c5cccc(Br)c5)nc4c3)o2)cc1C 108185020 BRDDPGOOJCYJDY-UHFFFAOYSA-N 487.353 7.386 0 40 JKAB CCCCCCC1(CCCCCC)c2cc(Br)sc2-c2sc(C=O)cc21 166046518 HCURECRAYBRAJM-UHFFFAOYSA-N 453.511 8.592 0 40 JKAB O=C1S/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)N1c1ccccc1 208688555 SRBOEYPIZBJYMY-PKAZHMFMSA-N 460.558 7.084 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1O[C@@H](C)CC 215209939 QLCLYLCFTXUWGF-DKNGMTOASA-N 489.977 5.881 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 222607159 HBWUBEUYTNWZFA-NRFANRHFSA-N 451.007 5.044 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223008523 WDPHOILZPPRIGA-SFHVURJKSA-N 491.503 6.556 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1)c1ccc(OC)c(C)c1 223015766 YNZMBLOCICVVHU-QFIPXVFZSA-N 487.021 5.647 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1C1CCCCC1 223111928 NZAPLKJDNBXTPE-SXOMAYOGSA-N 452.627 6.331 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1 223502561 KFUVRLFNOUIPDJ-RUZDIDTESA-N 493.445 5.158 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n(-c2ccccc2)c1C 223518226 OOPONVFSCBKDQC-FTJBHMTQSA-N 453.615 5.365 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 223574501 RCSRMWSUCWAWDP-NRFANRHFSA-N 479.448 5.711 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc2C)c1 223602166 HOVGLQMCVZMRPE-UHFFFAOYSA-N 488.609 5.375 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223808139 WKEMFIQAOXGCQJ-SFHVURJKSA-N 493.500 6.011 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223942937 NGOPNHIQWUUGOK-GOSISDBHSA-N 493.500 6.260 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 224111661 QQABKNHNIIWIIL-HHHXNRCGSA-N 474.670 5.562 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1COc1ccc(-c2ccccc2)cc1 224219332 HVOWWZUUAPHTGJ-UHFFFAOYSA-N 473.956 6.856 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1C 224259533 SIXZRVRCOCTGJR-DHIUTWEWSA-N 459.644 5.740 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1C 224275643 FBAUJNUIMUAPFI-DQEYMECFSA-N 492.570 6.685 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccc(C)cc1 224290107 OAFDCOBGVOQFAC-HHHXNRCGSA-N 492.660 5.783 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccc(Cl)c(C)c1 224540744 JXIWXERYYZEDPN-UHFFFAOYSA-N 478.803 6.863 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3C)cc2)s1 224658518 ZCFSABVVINLXNW-LOSJGSFVSA-N 457.624 6.729 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 224810030 KFEWYWGQCPMEOZ-NRFANRHFSA-N 465.421 5.260 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224836615 XLICLSKRKJYKJH-NDEPHWFRSA-N 472.629 5.155 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224858540 FSRZEHZFZAFGSR-SSEXGKCCSA-N 498.667 5.690 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)ccc1F 224912190 QLLIHRDNZWAQJK-LOSJGSFVSA-N 477.992 6.928 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)ccc1Br 224919502 KUBCHFUTYYHTLE-XZOQPEGZSA-N 490.430 5.515 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)COc3ccc4ccccc4c3Br)s2)cc1 224965962 UNJOEHXZGRXLEQ-UHFFFAOYSA-N 454.349 5.447 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225051643 ILNFQXPYKJKBOX-UIOOFZCWSA-N 471.605 5.486 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225291507 VUUKDMNYDFWUCQ-LJAQVGFWSA-N 486.631 5.766 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225316028 KDDQNQLOWPVSNI-NDEPHWFRSA-N 492.704 6.182 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC2CCCCC2)cc1 225320534 KBWDOOHJDLJDBG-MHZLTWQESA-N 464.650 5.447 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 225369827 YZNMZLMNMXNJDD-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1 225430842 DEBUMVMVJXXWMM-MHZLTWQESA-N 493.047 5.584 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225490260 AKZFRPILKIMMIP-LJQANCHMSA-N 479.418 5.134 0 40 JKAB O=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccccc2Cl)CCOCC1 225577386 DUJKQYRSGJYBTB-UHFFFAOYSA-N 457.014 5.282 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225650349 XTWQSNJLHHKLKG-CYBMUJFWSA-N 476.231 5.785 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1 225677792 JCZDPJUJLXUDBK-KRWDZBQOSA-N 495.458 5.011 0 40 JKAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 225691472 ZPSUAPNHVYCPNP-UHFFFAOYSA-N 460.964 5.329 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 225711285 VHNHFJYJYXXNNX-SFHVURJKSA-N 477.468 5.039 0 40 JKAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)NC(c1ccccc1)c1ccccc1 225805903 ICUVRYOPYMVTBX-UHFFFAOYSA-N 451.448 5.594 0 40 JKAB O=C(c1ccc(-c2cccc(Cl)c2Cl)o1)N1c2ccccc2Sc2ccc(Cl)cc21 226363251 CUEAAZCJECKECB-UHFFFAOYSA-N 472.780 8.350 0 40 JKAB CC[C@H](C)c1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nc3ccc(Cl)cc3c2=O)cc1 245285136 VZXMAYCPLYVLJB-IPMKNSEASA-N 498.092 6.434 0 40 JKAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1 257201612 AIIBRWVHKLJYAE-AREMUKBSSA-N 455.533 5.758 0 40 JKAB Cc1cc(OC[C@]2(CC(N)=O)CCCN(C(=O)c3ccc(-c4ccccc4F)o3)C2)ccc1Cl 257249750 JJQAMZPAHGCWCG-SANMLTNESA-N 484.955 5.224 0 40 JKAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260917556 DUEMIZUHWMVKMD-ZEQRLZLVSA-N 477.070 5.339 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@@]1(C)CC[C@H]([C@@H](CCC=C(C)C)C(=O)O)[C@@]1(C)CC3 299817485 FIWGZIBLJWZUEA-GDZWJYRYSA-N 498.748 8.115 0 40 JKAB biogenic,in-vitro O=C1CS[C@H](c2cccc(OCc3ccc(Br)cc3)c2)N1c1ccc(Cl)cc1 408553761 BQFUNDLCZJTJNH-JOCHJYFZSA-N 474.807 6.460 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)ccc1OCC(=O)Nc1ccc(OC)cc1 408557018 MLYICLUJTNNQCX-UHFFFAOYSA-N 454.954 5.685 0 40 JKAB CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 408588218 CYRTXXSYCPVXKA-NRFANRHFSA-N 477.413 5.084 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccc(Cl)c(Cl)c1 408590102 JEISEAOXQWOBMG-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)C2)cc1Cl 408617219 CEOJMTJQRKWUHC-ZDUSSCGKSA-N 491.824 5.085 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1Cl 408697994 KTXPCFQZQDAYBC-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(Cl)cc2)cc1C 408698794 POPBQYMSBOJYII-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB O=C(O)c1ccccc1C(=O)Nc1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1 408750899 TVYCLQGIHKUZFP-UHFFFAOYSA-N 489.405 6.846 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(Br)cc2)C1=O 408806902 CCKHNZOGBBEHIW-YLXKOEIFSA-N 456.429 6.503 0 40 JKAB Cc1cccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4Br)cc3)C(=O)O2)c1 408984666 JLRRMFRUNBKDRA-STZFKDTASA-N 462.299 5.321 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 409004839 FGCVWKFPVXJAST-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)o1 409008422 YFGMZLQVBORQIN-SECBINFHSA-N 493.199 6.554 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCSC2CCCCC2)cc1 409028294 LEMKCQXBPGKLFC-UHFFFAOYSA-N 481.083 5.102 0 40 JKAB CCOc1ccc(C2=N/C(=C/c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)C(=O)O2)cc1 409064667 DIZFOLSHXPROFX-OEAKJJBVSA-N 468.336 6.316 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 409095372 CFHLNADMXBSUHT-NGZBARDMSA-N 468.962 5.249 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1 409241810 OVRIOSDMRQVXTP-BUVRLJJBSA-N 488.565 5.258 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 409264380 KZZPYMXOZTXSEJ-UHFFFAOYSA-N 498.648 6.677 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)c1 409267984 YMGKESMTMVNHOU-UHFFFAOYSA-N 472.972 7.070 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367023 AOSIDYPDWKMSNM-UHFFFAOYSA-N 471.022 5.403 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 409378746 RCEUATLFQYHGTB-JOCHJYFZSA-N 470.978 5.695 0 40 JKAB COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409413772 IBAIELGYLOEYMQ-XMMPIXPASA-N 488.584 5.069 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)c2ccc(Cl)c(N3CCOCC3)c2)Cc2ccccc21 618018006 SCAQFNZKCSHGQL-UHFFFAOYSA-N 484.040 5.136 0 40 JKAB CN(C)CCCOc1ccccc1CN1CCCCCOc2ccccc2Oc2ncccc2C1 643563645 IPXZNJNQPIDLSB-UHFFFAOYSA-N 475.633 5.769 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)COc3ccccc3)CC2)C(=O)N1 643580039 OQXRLVSGUQFBCY-VWLOTQADSA-N 492.660 5.011 0 40 JKAB C[C]1CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2[C@H]1C 1560406250 YGDCDIOHQKPNSF-GQPMTARYSA-N 453.687 7.256 0 40 JKAB CC1(C)CC[C@@]2(C)CC[C@@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]5CC[C@@]43C)[C@@H]2C1 2060989282 JFJQCVDVJJKAJJ-OZFBESBVSA-N 458.727 7.314 0 40 JKAB O=C(Nc1ccccc1Br)c1cccc(C(=O)Nc2ccccc2Br)n1 857455 RDJPNQPSJYXATP-UHFFFAOYSA-N 475.140 5.111 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cnccn2)cc1 921871 YDFRSBFBBSBPDG-RUZDIDTESA-N 476.646 5.494 0 40 JKAB CCOc1ccc(-c2cc(C(=O)OC(c3ccccc3)c3ccccc3)c3ccccc3n2)cc1 1837835 PMDYJUSEJMMDOZ-UHFFFAOYSA-N 459.545 7.247 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc5ccccc5c4)c3)nc2c1 1850835 IDKLRYQPAFEBKI-KRWDZBQOSA-N 454.957 8.067 0 40 JKAB COc1ccccc1CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(C(C)C)cc2)C1=O 2092991 PIHNXPWCRIIZRE-YZNIXAGQSA-N 493.607 5.185 0 40 JKAB biogenic CCCCc1ccc(-c2csc(NC(=O)[C@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C(=O)OCC)cc1 2109096 OPVPUNRPNYVSGT-LEWJYISDSA-N 483.630 6.320 0 40 JKAB O=C(Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc(OCc2ccccc2)cc1 2137342 CGDOTRCLZQXVNU-UHFFFAOYSA-N 454.917 5.905 0 40 JKAB Cc1ccc(NC(=O)Cc2c(Sc3ccccc3)c3ccccc3n2Cc2ccccc2)cc1 2311579 JHOVIZDBVJVETF-UHFFFAOYSA-N 462.618 7.330 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 2364117 IWPJQEDORVLGKI-UHFFFAOYSA-N 491.350 6.250 0 40 JKAB CC(C)(C)c1ccc(CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1 2364817 MSCIGDSKAWSRJF-UHFFFAOYSA-N 468.453 7.831 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccncc2)cc1 2442345 NMODOGMAPUKDTL-UHFFFAOYSA-N 450.951 5.356 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccccc2Cl)cc1 2454187 NJANRCRDZBKGMM-UHFFFAOYSA-N 492.988 5.398 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 2600872 MJMNNAURXRLVJE-OCCSQVGLSA-N 458.868 5.327 0 40 JKAB COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1OC 2618971 QHRAKUAZCPRJCG-UHFFFAOYSA-N 466.946 5.031 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@@H]2C)c(Cl)c1 2622963 UMMDEYFFANXFJQ-JXFKEZNVSA-N 456.015 5.784 0 40 JKAB CCOc1ccc(-n2c(SCCCC(=O)c3ccc(F)cc3)nnc2-c2cccnc2)cc1 2623615 NNSVJTDFBHXQAE-UHFFFAOYSA-N 462.550 5.622 0 40 JKAB COc1ccccc1-n1cnnc1SCC(=O)c1cc(C)n(CCc2ccc(F)cc2)c1C 2629216 FTUGXHNWCABUEM-UHFFFAOYSA-N 464.566 5.051 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)COc3ccc(Cl)c(Cl)c3)cc2)cc1 2632901 URTUGJIKDJXMJS-UHFFFAOYSA-N 459.329 5.662 0 40 JKAB COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)nc1C 2704224 PMFMYDVBXPKZRU-HXUWFJFHSA-N 488.565 5.392 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCCC4)c3ccccc3n2)s1 2738595 LYPWSQBOXSUJIV-UHFFFAOYSA-N 475.639 6.343 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc1 2738917 VUMODTWFTGIXFT-UHFFFAOYSA-N 489.369 6.483 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(=O)OC)C1 2750486 GGPNSVZPSNDYKL-KRWDZBQOSA-N 470.594 6.517 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nnc(S)n4-c4ccc(C)cc4)c3N2)cc1 2792591 FDCVXXKJGGTUBK-MOPGFXCFSA-N 486.523 5.397 0 40 JKAB Cc1ccccc1Oc1cc(NC(=O)c2cc(F)ccc2F)cc(NC(=O)c2cc(F)ccc2F)c1 3139620 AAVPLZGAGXQAPA-UHFFFAOYSA-N 494.444 6.848 0 40 JKAB CCN(Cc1ccccc1)Cn1nc(-c2ccncc2)n(-c2cccc(Cl)c2C)c1=S 3224527 ZLGVTQFTMUMJHK-UHFFFAOYSA-N 450.011 5.907 0 40 JKAB O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)NCc1ccc(Cl)cc1 3236834 RIKCVQLRCDBASU-UHFFFAOYSA-N 460.382 5.759 0 40 JKAB CCn1c(S[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nnc1-c1cccs1 3353554 RAJZBGVAZDXKDU-IBGZPJMESA-N 489.453 6.805 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nnc1-c1ccncc1 3407120 SXNIKZDSEORPME-RTBURBONSA-N 455.587 5.096 0 40 JKAB CCCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)c1 3643723 PDMIJPXZOYPRBH-OAQYLSRUSA-N 461.543 5.272 0 40 JKAB Fc1ccc(Sc2nc(Cl)c(C(F)(F)F)c(Sc3ccc(F)cc3)c2Cl)cc1 3771060 USMWXVLXYYLYSW-UHFFFAOYSA-N 468.299 7.988 0 40 JKAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(Cl)cc1Cl 6144285 JILFUSIOPCHQCD-GFCCVEGCSA-N 499.397 5.040 0 40 JKAB Clc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2n2ccnc2)cc1 8411912 TVGYTSZGWIOMFT-ZEQRLZLVSA-N 467.787 7.050 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@@](O)(C(F)(F)F)C2)cc1 8711488 MCMGVMMRTKEEJY-IBGZPJMESA-N 453.873 5.337 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCc2ccccc2)CN1c1ccccc1Br 8753150 DQDPZNOFFBHZRD-IBGZPJMESA-N 460.375 5.562 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CCc3c(C)nc4c(cnn4C(C)C)c3C)cc2)cc1 8762582 RRPURTNEOKKEOE-UHFFFAOYSA-N 485.588 5.461 0 40 JKAB COc1ccc([C@H](CN2C(=O)[C@@H](C)S[C@@H]2c2ccc(Br)s2)N2CCCC2)cc1 8881271 XEJIPRBVPNAAKE-DAESXHAQSA-N 481.481 5.319 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)c1nnc(-c2cccs2)o1 8882361 UBMKAWNAMJKNFO-CYBMUJFWSA-N 450.520 5.490 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc(-c2ccc(Br)cc2)o1 8898770 IRTCMUQJTAOLAE-UHFFFAOYSA-N 494.732 6.818 0 40 JKAB O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 9063222 RAICDNANBRALKZ-UHFFFAOYSA-N 461.993 5.121 0 40 JKAB CCOC(=O)C1=NN(c2cccc(C)c2)[C@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 9075283 XDQMHMONIGJHGQ-MHZLTWQESA-N 470.598 5.870 0 40 JKAB Cc1cccc(NC(=O)CSc2ncnc3c2sc2nc(C(C)C)c4c(c23)CCCC4)c1 9086411 KERUEDSPKPCJFT-UHFFFAOYSA-N 462.644 6.281 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3)c3c(N)c(C(=O)c4ccc(C)cc4)sc3n2)cc1 9144997 FIGUKRGUEFWCNP-UHFFFAOYSA-N 480.589 6.769 0 40 JKAB O=C(c1ccc(-c2ccc(F)cc2)s1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 9224009 KEYIGMRJRZPRSE-UHFFFAOYSA-N 453.926 6.062 0 40 JKAB CCC(=O)N1N=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1cccs1 9260660 REYRXEHKJWYCQS-JOCHJYFZSA-N 486.597 5.706 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2ccccc2Cl)cc1 9307906 VISWGKRJAPLEMR-UHFFFAOYSA-N 496.995 6.165 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)o2)c1 9417498 QGXWNRAOEQDEDG-UHFFFAOYSA-N 491.569 5.127 0 40 JKAB Cc1sc2ncnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccco3)c2c1C 9417894 KSYROBQAWIUICR-OAHLLOKOSA-N 454.602 5.433 0 40 JKAB COc1ccc(OC)c(C(=O)c2oc3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3c2C)c1 9419522 WIYWFCPZEPUHOW-UHFFFAOYSA-N 475.497 5.259 0 40 JKAB biogenic CC(C)c1ccc(NC(=O)CSc2nc3n[nH]cc3c(=O)n2-c2cccc(Cl)c2Cl)cc1 9434177 YSUVQJPXWFRNKY-UHFFFAOYSA-N 488.400 5.270 0 40 JKAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)c1 9463251 UWNKAPHDXXRAJK-UHFFFAOYSA-N 498.402 5.769 0 40 JKAB Cc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)C[C@H]2C)cc1 9531735 BEVVRLGLDYVZPY-XMMPIXPASA-N 473.624 6.419 0 40 JKAB CCOc1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)cc1 9578159 CTQIVGZQWADCFI-UHFFFAOYSA-N 480.590 5.844 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)o1 9583427 FGSGTJPURUPTEC-FQEVSTJZSA-N 459.527 5.004 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccnc2Cl)n1-c1ccc(Cl)cc1 9632816 VBIIMZFDFFTHKC-UHFFFAOYSA-N 486.384 5.376 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2ccc(COc3cccc4c3OC(C)(C)C4)cc2)c(C)c1 9651362 RNCKGUMEWLZVPO-UHFFFAOYSA-N 458.602 6.386 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(-c4ccccc4F)n3C3CC3)cs2)cc1 9835709 CSDGRQBZQMZBSR-UHFFFAOYSA-N 479.606 5.658 0 40 JKAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 9850159 CPSTZVZOXUKYQX-UHFFFAOYSA-N 452.576 5.127 0 40 JKAB CC(C)n1c(S[C@@H](C)C(=O)N[C@H](C)CCc2ccccc2)nc2cc(Cl)ccc2c1=O 10870024 WIJBFFWAIHTRRR-SJORKVTESA-N 458.027 5.249 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)cs1 11036732 ZMWZUBAZQLBFKA-GCJKJVERSA-N 482.993 5.227 0 40 JKAB CC(=O)Nc1ccc(-c2csc(NC(=O)CCc3ncc(-c4ccc(F)cc4F)o3)n2)c(F)c1 11178323 LJCRNFLKLFTCOH-UHFFFAOYSA-N 486.475 5.412 0 40 JKAB CC(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1 12285275 YDODKYZHBNYAIH-SANMLTNESA-N 468.380 6.124 0 40 JKAB CCn1c(COc2cccc(C(F)(F)F)c2)nnc1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 12338428 XXWVAYGWOSFKDA-UHFFFAOYSA-N 494.322 5.177 0 40 JKAB CCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)C(=O)c3c(C)[nH]c4ccccc34)n2)cc1 12442201 IEDHMVOWZMSESO-UHFFFAOYSA-N 485.569 5.314 0 40 JKAB CCOc1ccc(C2=NNC(c3cccnc3)=Nc3ccc(Br)cc32)cc1OCC 12485990 VPWHGESWKNEERP-UHFFFAOYSA-N 465.351 5.075 0 40 JKAB CCCCn1c(=O)c(CCC(=O)OCc2cc(=O)oc3cc(C)c(C(C)C)cc23)nc2ccccc21 12638130 GUAAQOYSJTUTSM-UHFFFAOYSA-N 488.584 5.411 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCCCC2)cc1 12644192 KJMNZXIHCREPBZ-HXUWFJFHSA-N 474.445 5.690 0 40 JKAB COc1ccc(Cn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2cccc(C)c2)cc1OC 12693350 JVNFDFNBWXYKLZ-DQSJHHFOSA-N 487.581 5.154 0 40 JKAB O=C(c1cc(Br)c(Br)s1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12779194 OSAYJUMJRNUDEZ-LBPRGKRZSA-N 473.186 5.022 0 40 JKAB Clc1ccc([C@H](Sc2nnc(-c3cccnc3)n2Cc2ccco2)c2ccccc2)cc1 12807398 WXOMWZUVDOBSKZ-HSZRJFAPSA-N 458.974 6.517 0 40 JKAB COc1ccc(Cl)cc1N(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13025782 GSEBYDIOPWUKNQ-QHCPKHFHSA-N 470.928 5.528 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2ccccc2C)C(=O)c2ccco2)cc1OC 13026288 GEVSUEAKUXPKBA-MHZLTWQESA-N 490.600 5.090 0 40 JKAB CCCCCCc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccco4)n3C)n2)cc1 13145499 PRSWQWLIFZLDNB-UHFFFAOYSA-N 481.647 6.052 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494792 BGPBDYROPRFVIN-NDEPHWFRSA-N 492.627 5.333 0 40 JKAB COc1ccc(OC)c([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2cccs2)c1 13497275 WXBJMVAAXPGUTK-XMMPIXPASA-N 482.602 5.191 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2ccccn2)cc1 13502361 ALNLONFABYGLPJ-VWLOTQADSA-N 477.630 5.374 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2ccc(Cl)cc2Br)cc1 13597867 ORKOEOQEUWGQES-UHFFFAOYSA-N 485.765 5.567 0 40 JKAB COc1ccc([C@@H](NCC[C@@H](c2ccc(F)cc2)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 13774455 RKZLOOJIGRCSPB-BUALBWRZSA-N 479.592 6.320 0 40 JKAB Fc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(-c3ccc(F)cc3)c2Br)cc1 13960730 KRUKFDLKAWTHTG-UHFFFAOYSA-N 459.721 6.960 0 40 JKAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 14022801 AMUMHHVRWIUQCV-QHCPKHFHSA-N 452.576 5.209 0 40 JKAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 14121330 WWABPRIRTXJJFV-UHFFFAOYSA-N 479.631 5.348 0 40 JKAB CC(=O)N(c1nc(CSc2nnc3nc(C)cc(C)n23)cs1)c1c(C)cc(C)cc1Cl 14199112 OGXDFDMPBOXJCP-UHFFFAOYSA-N 473.027 5.445 0 40 JKAB O=C(NC(=S)Nc1ccc2c(c1)oc1ccccc12)c1ccc(OCc2ccccc2)cc1 14269462 TYHKFWHFNKTCQO-UHFFFAOYSA-N 452.535 6.292 0 40 JKAB Cc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)c1 14270459 ZZSHDQAEJMKIGR-UHFFFAOYSA-N 472.422 6.705 0 40 JKAB C(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1cccc(OCc2ccccc2)c1 15978243 FGRYTFKSHJJUAO-UHFFFAOYSA-N 476.626 8.074 0 40 JKAB O=C(CONC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1Sc1ccc(Cl)cc1 16044872 YDOXQRWTGALEDW-UHFFFAOYSA-N 471.022 5.694 0 40 JKAB CCOc1cc(OCC)c(/C=C2/S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1Br 16161931 XHPOZJJZQREBPH-FNUHDPNESA-N 477.424 5.409 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)oc2c1 16348522 SALMFRFLCTXAID-JLHYYAGUSA-N 482.967 7.985 0 40 JKAB C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)CC1 16617591 JJIZZIQWRIDMOC-INIZCTEOSA-N 499.061 5.602 0 40 JKAB CCCCOc1ccc([C@@H](CC(=O)c2ccc(Br)cc2)Nc2ccc(Cl)cc2)cc1 16639239 ZCLLZKFWWVIORB-XMMPIXPASA-N 486.837 7.708 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 16789285 LLDSYCVFBXRSRP-UHFFFAOYSA-N 468.966 5.191 0 40 JKAB Cc1nc(-c2cccs2)sc1-c1ccc(SCc2ccc(Cl)c(Cl)c2)nn1 16992395 NDKBRHSHYPKIEO-UHFFFAOYSA-N 450.441 7.236 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)n5c6c(cccc6c4=O)CC5)cc3)sc2c1 17162915 QABYHNJFKZZWIS-UHFFFAOYSA-N 453.523 5.101 0 40 JKAB COc1ccccc1NC(=O)c1cc2cc(N(C)S(=O)(=O)c3cc(C)ccc3OC)ccc2s1 20448301 XTBPYBROZAEOJA-UHFFFAOYSA-N 496.610 5.304 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1)S(C)(=O)=O 20457512 GZXDZHMRLIZZAO-GDLZYMKVSA-N 498.648 5.789 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 20493076 KYCHAWUWRMTEIK-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB COc1ccc(NC(=O)N2CCC3(CC2)N=C(SCc2ccccc2)C(c2ccccc2)=N3)cc1 20578480 BIIQAKSXLBOILB-UHFFFAOYSA-N 484.625 5.854 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C)c(Cl)c2)cc1 22278041 UBUJMWZOUMUZIZ-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccccc2)c1 22279081 IHMBIAHDHQQSHU-UHFFFAOYSA-N 470.594 5.804 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1C 22540086 HYVVYYWEQVPGJI-NRFANRHFSA-N 464.631 5.043 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 22707410 KQFNFDAGRCZKOE-MRXNPFEDSA-N 471.384 6.777 0 40 JKAB CC[C@](C)(c1nnnn1[C@@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C)N1CCOCC1 25178027 GMJLQLFCHOSSHX-HDVMXUSQSA-N 452.430 5.238 0 40 JKAB COc1cc(C(=O)OCC(=O)NC2CCCCCC2)ccc1OCc1ccc(Cl)cc1Cl 25393812 ALFIJSYRGZFXHG-UHFFFAOYSA-N 480.388 5.577 0 40 JKAB CC(C)[C@H](NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1nc2ccccc2[nH]1 25638149 IGXDESPFKOEYJM-IBGZPJMESA-N 479.934 5.360 0 40 JKAB Cc1cccc(NC(=O)c2c(-c3ccc(F)cc3)c3c4n(c(-c5ccc(F)cc5)cn24)CCCC3)c1 27299999 NGNLTHHQPSWZMM-UHFFFAOYSA-N 481.546 7.250 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3cccc(C)c3C)CC2=O)cc1 27792634 DBPCCWJICRJPAI-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccc(C)cc3)c(C(=O)Nc3ccccn3)n2)cc1 28292864 XAZXQSUXTGCCGN-UHFFFAOYSA-N 458.612 6.184 0 40 JKAB Cc1c(Cl)cccc1NC(=O)Nc1ccc2nc(SCC(=O)NCc3ccccc3)sc2c1 33018895 NWWCZJIFWMSRCX-UHFFFAOYSA-N 497.045 6.311 0 40 JKAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(OCc4ccc(C)cc4)ccc4ccccc34)C2=O)o1 33452500 NRUKLWHRDWYBGY-IWIPYMOSSA-N 496.519 5.200 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc(I)cc3Cl)o2)cc1C 33694019 PJRGBQYWFWCEMG-UHFFFAOYSA-N 451.691 6.074 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2ccc(F)cc2)cc1OCc1ccccc1 33856105 IMSNXDHSQVPSOE-UHFFFAOYSA-N 491.300 5.660 0 40 JKAB COc1ccc(CCn2cnc3c4cc(F)ccc4n(Cc4cc(C)ccc4C)c3c2=O)cc1OC 35400407 BTLSPSRAZBYYDB-UHFFFAOYSA-N 485.559 5.415 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 35646377 WBDYXDUYRIMKEQ-NVMNQCDNSA-N 484.191 7.452 0 40 JKAB CCOc1ccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC 39723968 WUFPFSDTOLEQMH-UHFFFAOYSA-N 484.430 6.187 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43716786 RLYGQILHHKVYAR-KIHHCIJBSA-N 489.358 5.392 0 40 JKAB CCCCOc1ccc(-c2cc3c(SCc4cccc(C(F)(F)F)c4)nccn3n2)cc1 45925399 LKGQWTIBRWYGET-UHFFFAOYSA-N 457.521 6.886 0 40 JKAB CCC(=O)N1c2ccccc2[C@H](N(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc2)C[C@H]1C 54313842 NTOKLNOFSANHCR-FUFSCUOVSA-N 496.655 5.118 0 40 JKAB NC(=O)c1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2c1CCC2 57316628 KOAYNNUFYVTMSJ-UHFFFAOYSA-N 480.398 5.029 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)c1 57489460 KWRKAYHNGVYSRL-UHFFFAOYSA-N 453.564 5.188 0 40 JKAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC)cc5)oc4C)ccn3n2)cc1 64977365 ALYSVOFGVUSXNN-UHFFFAOYSA-N 484.556 5.362 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)Nc1ccc(F)c(Cl)c1 67217525 HCMKCVRWRZQXLN-UHFFFAOYSA-N 480.011 5.286 0 40 JKAB c1ccc([C@H](c2cccc3c2-c2ccccc2C3)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 90751333 OKPMFVSHXLHSSR-KXQOOQHDSA-N 498.669 9.424 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccccc3)cc2)cc1C 95626419 OSFJRTNEKVCXKC-UHFFFAOYSA-N 470.598 5.150 0 40 JKAB CC(=O)Nc1cccc([C@@H](C)N(Cc2ccccc2)Cc2nc(-c3ccc(Cl)cc3)no2)c1 95947053 BOLGWWABIPAZRS-GOSISDBHSA-N 460.965 6.112 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(O)=C2[C@@H]1c1ccccc1Cl 100991325 FODDKUWTGZMFIU-WRHNGFHOSA-N 491.418 7.954 0 40 JKAB C[C@@H](OC(=O)c1ccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@@H]3C2=O)cc1)C(=O)c1ccccc1 101224487 PBFCRSFCJUQJSF-XXKTVHSTSA-N 481.548 5.188 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc2c(c1)OCO2 102676407 SSDWZRQHJNXSIH-NAAVZNEFSA-N 473.550 5.553 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)N1Cc1ccccc1Cl 106683655 NFBVRAGPLLGQJP-QQXSKIMKSA-N 485.992 7.309 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNc2ccc(Br)cc2)cc1 107027265 JHOVEIXVAGGPEM-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]23C)C1(C)C 139466976 RIXNFYQZWDGQAE-ODMCGXMVSA-N 498.748 7.804 0 40 JKAB biogenic O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O)Nc1ccc(Cl)cc1 210808888 DRALXZGQCXBTBK-HYARGMPZSA-N 478.957 5.594 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 222495365 IFIJICBTBKCGRJ-DEOSSOPVSA-N 485.024 5.347 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccccc1)C(=O)Cc1ccccc1 222761687 RXIJXKBYIKMYSQ-SFHVURJKSA-N 455.385 5.270 0 40 JKAB CC[C@H](C(=O)NCc1ccc2ccccc2c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222808988 KABUHBYSLLKYLV-OAQYLSRUSA-N 465.402 5.008 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCCC2=CCCCC2)cc1 222995490 UTGRIDCDKFLPSF-FQEVSTJZSA-N 469.025 5.315 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 223131280 MMHACRBTBHJAQZ-XMMPIXPASA-N 499.438 5.457 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 223255543 LEGYNXMKFKVRMG-MHZLTWQESA-N 493.047 5.584 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccco1 223356663 HBFMHNJSAFJQJN-VXKWHMMOSA-N 479.403 5.401 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 223362751 TYEJVMHHBRCDQZ-OAQYLSRUSA-N 481.489 6.198 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223401607 WAODKHOMAMXVHP-RPBOFIJWSA-N 460.002 6.476 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 223495873 NQTWLUBKNJLXOM-HXUWFJFHSA-N 453.385 5.397 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 223778335 ZOLIWBLTNOAIFD-LOSJGSFVSA-N 476.001 6.489 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 223780671 UBRBLEYTBBZRPF-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-c1nccs1 223886884 SHZYLLKUVNKOCF-XZOQPEGZSA-N 474.659 5.189 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 223929131 LQIDQOFUYKGNJQ-SFHVURJKSA-N 499.438 6.002 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2C)cc1C 223948911 DQPOPJWTSYEWLP-UHFFFAOYSA-N 485.609 5.651 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 224050618 QSCDIJINCUALSU-PMERELPUSA-N 498.711 6.391 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(C)cc1 224052086 QHJRIRJSTNGLLW-GDLZYMKVSA-N 486.656 5.629 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3ccc(I)cc3)ccc2OC)cc1 224265167 WTKQLMBWODDDRD-UHFFFAOYSA-N 489.309 5.140 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 224408908 IKVCCZPAWWSSDF-QFIPXVFZSA-N 479.473 5.952 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 224498197 BGHFITIQVBNUEQ-HSZRJFAPSA-N 486.678 5.271 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 224553524 ZFLQXTXRSUJVNG-RUZDIDTESA-N 497.466 6.091 0 40 JKAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2C)cc1 224665522 LHCHJDYVHZLTTQ-KAYWLYCHSA-N 484.625 5.807 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 224732054 YKVWPQIDYYRPQT-QFIPXVFZSA-N 465.034 5.292 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224858588 UPTGZSUKEHYGRO-PMERELPUSA-N 498.667 5.690 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2C)c1 224869229 STUBTGWPGCUHIT-UHFFFAOYSA-N 478.492 5.564 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 224900731 XTYONKYAUKMJPM-DEOSSOPVSA-N 482.983 5.023 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 224910265 TYFROIFKXAKPSK-OAHLLOKOSA-N 471.425 5.309 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 225093701 GJRQQFAMKPNVOH-SJORKVTESA-N 451.394 5.013 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(OCC)c(OCC)c1 225127576 PKEXYNLECXOKEY-DEOSSOPVSA-N 468.638 5.059 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 225156230 KWQRWKDHQIQTMC-HSZRJFAPSA-N 485.024 5.258 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)cc1C 225166697 DZNYBWKWANBACK-SXOMAYOGSA-N 497.624 5.412 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC2CCCCC2)cc1 225210869 FSBLSIWZRZWLHM-RUZDIDTESA-N 454.586 5.023 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 225304744 OELXHBZORKTMQM-MSOLQXFVSA-N 479.448 5.828 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225335363 GVHHIQQSMOFHIP-MSOLQXFVSA-N 493.475 6.002 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 225352456 MZSWSCIHXGGHBU-IZZNHLLZSA-N 498.608 5.535 0 40 JKAB C[C@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)C1 225577750 YGZYJFSMWQWBRV-NRFANRHFSA-N 471.041 5.528 0 40 JKAB FC(F)(F)c1cc(NC(=S)NCCCSCc2ccc(Cl)cc2)ccc1Cl 225609532 HPCLNRFHSMPNAS-UHFFFAOYSA-N 453.382 6.622 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225618913 NVXUKPKLMDERCF-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NCC(C)C 225694272 RKHNPKGBUDGCMJ-LJQANCHMSA-N 491.495 5.180 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225864718 CZYFGFGXZWELFA-UHFFFAOYSA-N 495.815 6.041 0 40 JKAB CCOc1ccc(NC(=O)C(Cc2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)cc1 225936440 MFXBRKVJLQBBBP-UHFFFAOYSA-N 455.985 6.906 0 40 JKAB S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(N2CCCCCC2)cc(N2CCCCC2)n1 225970851 NLBAAUSGRIWHPJ-UHFFFAOYSA-N 492.737 5.646 0 40 JKAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257199840 AAZLQIWVSAWDPJ-JOCHJYFZSA-N 473.523 5.549 0 40 JKAB C[C@@]1(Cc2ccccc2)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1 257258728 KVFZRYKZRFZOOI-MHZLTWQESA-N 463.961 5.393 0 40 JKAB OCCCN(Cc1ccc(OCc2ccccn2)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 257303791 SISWCLYLZBVOGI-SANMLTNESA-N 495.623 5.014 0 40 JKAB COc1ccc([C@H]2CCCN2c2ncc(C(=O)O)c(COc3cc(C)c(Cl)c(C)c3)n2)c(OC)c1 257330677 XPLJPXVZBZEUJB-JOCHJYFZSA-N 497.979 5.383 0 40 JKAB CCCOc1c(Br)cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC 408558857 SSRLRNCRKYMTNO-IBGZPJMESA-N 456.789 5.679 0 40 JKAB O=C(CNC(=O)c1ccc(COc2ccc(Cl)cc2)o1)Nc1ccc(Cl)c(Cl)c1 408563038 TTXLXSMGJOCLBK-UHFFFAOYSA-N 453.709 5.187 0 40 JKAB COc1cc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)ccc1NC(=O)c1ccco1 408571480 CIMZYEZPIQTTQW-SDNWHVSQSA-N 487.537 5.327 0 40 JKAB O=C(Nc1ccccc1Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408593327 MJXUGIDIQMREPU-IBGZPJMESA-N 483.804 5.175 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)sc2c1CCC2 408622948 OFWHARMCGZWUDJ-UHFFFAOYSA-N 498.626 5.083 0 40 JKAB CCn1c(S/C(=C/c2ccc(OC)c(Cl)c2)C(=O)O)nnc1-c1ccc(Cl)cc1 408633991 QSOFYDPSCUCYNJ-GZTJUZNOSA-N 450.347 5.498 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408637591 AODZWTFLMSOSNX-HNNXBMFYSA-N 485.765 5.886 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O 408648586 WTGLKZADLPRSBP-LLVKDONJSA-N 472.166 5.065 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1C 408664809 KISYVNPVCGDWQA-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(CC)cccc3CC)c(C)c2)cc1 408674620 CVXNWTDDVICVEI-UHFFFAOYSA-N 496.629 5.337 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 408696083 ZVYLIDRTSOWLEH-JOCHJYFZSA-N 456.539 5.039 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cccc(Cl)c3C)n2)c1 408697341 GLKZHHWVTIKHNC-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2ccc(C)c(Cl)c2)cc1 408697383 GVVGVTGADNPSDM-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Cl)cc1 409090632 MQCCPJAXEKZDTM-STZFKDTASA-N 454.954 5.543 0 40 JKAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)oc(-c2ccccc2)c1-c1ccccc1 409110069 QTLISDMEYGWYFC-UHFFFAOYSA-N 461.539 5.900 0 40 JKAB Cc1ccccc1NCc1cc(Br)c(OCc2ccccc2F)c(Br)c1 409112508 GNZPVFXCQFKLGG-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)C1=O 409140346 RLCWDPMECZLROU-XDHOZWIPSA-N 492.391 5.028 0 40 JKAB CC(=O)Oc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 409183288 TYZHMCDNFMUZHN-UHFFFAOYSA-N 473.525 5.201 0 40 JKAB COc1cccc(C2=N/C(=C\c3ccc(OC(=O)/C=C/c4ccc(Cl)cc4)c(OC)c3)C(=O)O2)c1 409189459 GVOYSNPVNYSOJE-PRSXHFSJSA-N 489.911 5.321 0 40 JKAB O=C1S/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 409192289 CDHDONUMFKATSX-JVWAILMASA-N 495.003 7.737 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc(C)c2)N[C@H]1c1cccc(Br)c1 409333372 GQPNTAJKLCJISL-FQEVSTJZSA-N 459.409 5.528 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 409353324 JBYDVWPHJMEQDE-UHFFFAOYSA-N 463.386 5.674 0 40 JKAB CSc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1c(C)cc(C)cc1C 409367381 VUHBMEKJLNUNIB-UHFFFAOYSA-N 460.665 5.296 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2Sc2ccccc2)cc1 409411170 FALXUSMROKWAAQ-UHFFFAOYSA-N 474.607 6.199 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)c2ccc(-c3nc[nH]n3)cc2)Cc2ccccc21 643554140 LYHSKUJIWZIXIN-UHFFFAOYSA-N 487.648 5.847 0 40 JKAB Brc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc(Br)c2)cc1 1505456493 GEEOQAWQJOABNL-RBBKRZOGSA-N 484.191 6.454 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)cc1 705028 KHJKATCZDZDREW-UHFFFAOYSA-N 473.579 5.390 0 40 JKAB O=C(NC1CCCCC1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 827070 GAJIVUZLVWTMCQ-UHFFFAOYSA-N 473.318 5.302 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(F)c(Cl)c4)c(Cl)c3n2)cc1 848550 OKYTYJYLKJFAHO-UHFFFAOYSA-N 499.251 6.122 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 886810 CVWZJBCGMABFKS-DEOSSOPVSA-N 452.963 5.375 0 40 JKAB CCOC(=O)c1oc2cc(OC(=O)C(C)(C)C)ccc2c(=O)c1-c1ccc(Br)cc1 1097529 HEXCELTUOMRMHC-UHFFFAOYSA-N 473.319 5.351 0 40 JKAB biogenic O=C(CSCc1ccccc1Br)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1098533 BZARYCCUGNOAAY-UHFFFAOYSA-N 491.432 5.122 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)NC2CCCCC2)cc1 1224660 HKQFXPQJQMJZMF-UHFFFAOYSA-N 463.647 5.363 0 40 JKAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)Nc1ccc(OCc2ccccc2)cc1 1335320 BOGCNNNWUXETNG-UHFFFAOYSA-N 457.599 5.693 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 1354022 ZTCZGOMDKGDNQS-SANMLTNESA-N 490.650 5.447 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)c(C)c1 2059025 FKAOKBVQNXQDKD-UHFFFAOYSA-N 485.197 5.453 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)c2C(N)=O)C1 2086405 QVYUGUVBGBSRTE-HNNXBMFYSA-N 490.028 6.483 0 40 JKAB CCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1Cl 2220778 QBOWTSSVOMDFSI-WBBHLRKXSA-N 477.372 7.200 0 40 JKAB CN(C)c1ccc([P@](=O)(OCc2ccccc2)[C@H](O)c2ccc(Cl)cc2Cl)cc1 2380163 FXJXHRFXWLVXFH-ZTOMLWHTSA-N 450.302 5.871 0 40 JKAB CCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1 2411539 WMDKYVBKCACMKI-UHFFFAOYSA-N 476.558 5.049 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Cl)c(Cl)c1)N(c1nnc(C)s1)C3=O 2412569 LYFUCHRECVHKGP-QGZVFWFLSA-N 458.326 5.318 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccccc2)cc1 2444348 XOYHKEPYLRDLIX-UHFFFAOYSA-N 458.587 5.681 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 2447243 RKGHTJVSIUZZNT-UHFFFAOYSA-N 458.587 5.681 0 40 JKAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1 2481137 JSYJGAXPILBSKZ-UHFFFAOYSA-N 488.660 5.277 0 40 JKAB Brc1ccccc1-c1nnc(CSc2nnc(NCc3ccccc3)s2)o1 2629183 BTOLIAAJXLTOOQ-UHFFFAOYSA-N 460.382 5.255 0 40 JKAB C[C@H](OC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)N1CCCc2ccccc21 2635052 ZDBSOHYGSWLKEC-YADARESESA-N 490.987 5.112 0 40 JKAB O=S(=O)(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc2ccccc2c1 2635371 VXRSTKVLIXQXHN-XMMPIXPASA-N 460.986 6.085 0 40 JKAB C[C@H](c1nnc(SCC(=O)Nc2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1)N(C)C 2650421 VMGWFDYBYQCSOZ-MRXNPFEDSA-N 472.058 5.572 0 40 JKAB CCOc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3C)c1C2 2689880 DOUYZLWKDBUSGI-UHFFFAOYSA-N 483.593 6.278 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3c([nH]c4ccccc43)c2=O)cc1 2720771 DDNLPANJHWLQTI-UHFFFAOYSA-N 484.581 5.223 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)sc(C(N)=O)c1C 2742085 KVCBKCBRUGSZTA-UHFFFAOYSA-N 479.583 5.170 0 40 JKAB O=c1c2sccc2nc(SCc2ccccc2Cl)n1-c1ccc(Br)cc1 2908712 RGSFQNQHYMVSLT-UHFFFAOYSA-N 463.809 6.155 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(Nc3cc(OC)cc(OC)c3)c3ccccc3n2)cc1 2949094 NDBWDKKJTXSVTN-UHFFFAOYSA-N 490.585 5.520 0 40 JKAB Cn1nc(Cl)c(Cl)c1Oc1ccc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)cc1 3015910 UJWIODLHJQZXCI-UHFFFAOYSA-N 467.252 5.306 0 40 JKAB O=S(=O)(Oc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1)c1ccccc1Cl 3063523 FNXPVRIGDYVJBW-UHFFFAOYSA-N 464.248 5.967 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccncc1 3223203 USELPURJNCUFHN-UHFFFAOYSA-N 493.017 5.632 0 40 JKAB COc1ccc(-c2nn(CN(C)C3CCN(C)CC3)c(=S)n2-c2ccccc2C(C)C)cc1 3246254 DLVDJTRFWHJDER-UHFFFAOYSA-N 465.667 5.186 0 40 JKAB CC(=O)Nc1ccc2c(CSc3nc4scc(-c5cccs5)c4c(=O)[nH]3)cc(=O)oc2c1 3326304 SQPYINCTCHAUFT-UHFFFAOYSA-N 481.580 5.070 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCC(=O)N[C@H](C)c3ccccc3)cc12 3330361 HAGJFKURUOSTMV-OAHLLOKOSA-N 467.978 5.142 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)C2(c3ccc(Cl)cc3)CCCC2)c2ccccc2)c1 3371667 YEIFEQIRZFFJLN-RUZDIDTESA-N 461.989 6.692 0 40 JKAB O=C(CSc1ccc2c(c1)OCCO2)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 3378325 WPFJFJSDUSWSEK-UHFFFAOYSA-N 488.487 5.460 0 40 JKAB CN(C(=O)c1cc2n(n1)[C@@H](c1ccccc1)C[C@H](c1ccccc1)N2)c1ccc(OC(F)(F)F)cc1 3623459 DTEIWHBSMFULMC-ISKFKSNPSA-N 492.501 6.205 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 3656488 BWEWVRKKHADGFN-VWLOTQADSA-N 473.500 5.127 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1)c1ccccc1 3664168 JWYSEWZBJMXJFT-UHFFFAOYSA-N 455.402 6.603 0 40 JKAB CCCCOc1ccc(-c2nnc(-c3ccc(Br)cc3)n2-c2ccc(C)cc2)cc1 6077999 MQIXIUBYUGFEOR-UHFFFAOYSA-N 462.391 6.851 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC(F)F)cc2)c(OC)c1 8432307 NGPZLIZCFWECCI-XUZZJYLKSA-N 452.457 5.548 0 40 JKAB Cc1ccccc1-n1c(SCCc2ccccc2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3 8432651 ZFRHREILLJBESU-JOCHJYFZSA-N 476.667 6.188 0 40 JKAB O=C1[C@@H](Oc2ccccc2)[C@@]2(c3ccc(Cl)cc3)C[C@@H](c3ccccc3)Sc3ccccc3N12 8452076 KPDZTXCMPSRVNH-GKRYNVPLSA-N 484.020 7.267 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1 8750113 IJUMMAFDDHVMTJ-UHFFFAOYSA-N 477.973 5.032 0 40 JKAB CCOC(=O)C1=C(N)OC2=C(C(c3ccccc3)=Nc3ccccc3N2)[C@H]1c1ccc(Cl)cc1 8781210 JUFXYKUDZUBIEY-OAQYLSRUSA-N 471.944 5.645 0 40 JKAB COC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O 8790464 ISYMECMDAGTCIO-UPVQGACJSA-N 485.927 5.091 0 40 JKAB biogenic CC(C)N(Cc1nnc(-c2ccccc2Br)o1)C(=O)c1cccc(Oc2ccccc2)c1 8851813 OECLNTZXFXBRAU-UHFFFAOYSA-N 492.373 6.342 0 40 JKAB Clc1ccc(Oc2s/c(=N\c3ccccn3)n(-c3ccccc3)c2-c2ccccc2)cc1 8853674 KCIHBNSYAROLHN-WCTVFOPTSA-N 455.970 7.279 0 40 JKAB CCc1ccccc1N(C(C)=O)c1nc(CSc2nnc(C3CC3)n2-c2ccccc2)cs1 8861532 ZOHDIBZRBIYIHD-UHFFFAOYSA-N 475.643 6.141 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2C)CC1=O 8871329 RFSIPDNZYNNMAE-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccc(CC)cc2)CC1=O 8871343 NDWWHNBQPWYCBR-HSZRJFAPSA-N 483.612 5.987 0 40 JKAB O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(-c2cc(Cl)ccc2Cl)o1 8895299 YIGGGYULQOOSNA-UHFFFAOYSA-N 493.721 7.052 0 40 JKAB COc1ccc2c(Cl)c(C(=O)Nc3nc(CN4CCC[C@H](C)C4)cs3)sc2c1Cl 8986541 GLVGTSPNHNIYIQ-NSHDSACASA-N 470.447 6.157 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccc(F)cc4)CC3)cc2)c1 9063607 HBIMECNHTUULNO-UHFFFAOYSA-N 495.620 5.094 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1 9127552 FRCFHRFEHCMSGW-AWEZNQCLSA-N 459.329 5.660 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1OC 9158545 CANMXXPURPIZJS-HHHXNRCGSA-N 498.579 6.051 0 40 JKAB Cc1cc(I)ccc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl 9246720 UZEBATWCLFLJIA-UHFFFAOYSA-N 465.143 5.033 0 40 JKAB COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc4ccccc4n32)c(OC)c1 9288267 CYJKUMRFHQKQBR-XMMPIXPASA-N 458.493 5.120 0 40 JKAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4cccc5ccccc45)c(Cl)c1=O)(C3)C2 9293732 ZWTRZPPDCDUROL-PISAZTPISA-N 463.965 5.564 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@H]3c2ccccc2)cc1OC 9345429 LNKGJVMMESCVQA-RPBOFIJWSA-N 484.581 5.577 0 40 JKAB O=C(Nc1cccc(-c2csc(NC(=O)c3ccc(Cl)cc3)n2)c1)c1ccc(Cl)cc1 9354726 DOBVIPQMQKPLRP-UHFFFAOYSA-N 468.365 6.622 0 40 JKAB Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1 9354906 SFUKVUIMAJXHRX-HSZRJFAPSA-N 469.404 5.606 0 40 JKAB COc1ccccc1C1=NN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)[C@@H](c2ccco2)C1 9361199 LQRWCQXUIFSJPP-XMMPIXPASA-N 480.955 6.908 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1cccnc1 9373319 JDVRCQBLEDDFPB-UHFFFAOYSA-N 471.373 5.070 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(Cl)cc2)cc1 9391321 AZBMHCXSOUOMIL-XMMPIXPASA-N 480.992 6.130 0 40 JKAB O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1cc(-c2cccs2)nc2ccccc12 9404565 WWRKBMIIYXFPIA-UHFFFAOYSA-N 481.558 6.446 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc(Cl)cc2)oc2ccccc12)c1ccc(Br)o1 9414151 XPWHVMODKUWUKY-UHFFFAOYSA-N 459.683 5.946 0 40 JKAB COc1ccc(/C=C2\SC(=O)N[C@@]23Oc2ccccc2[C@@H]2CC(c4ccccc4)=NN23)cc1OC 9431865 XUOXAAPNHIKTKZ-YXUICCHASA-N 485.565 5.399 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)n2)c(C)c1 9445337 WMAFWYIONLNXHF-IBGZPJMESA-N 483.659 5.551 0 40 JKAB Cc1sc2ncnc(Sc3ccccc3C(=O)NC[C@H]3COc4ccccc4O3)c2c1C 9466799 DVCNGMKBUNIGSS-INIZCTEOSA-N 463.584 5.029 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2nc3ccccc3s2)nn1 9578195 IQLJGZKSVQALED-UHFFFAOYSA-N 493.614 6.055 0 40 JKAB COc1ccc(OC)c(NC(=O)CSC2=NC3(CCC(C)CC3)N=C2c2ccc(C)cc2)c1 9614983 UCOAKHPRPMZKIW-UHFFFAOYSA-N 465.619 5.492 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1)NC1CC1 9632928 RWQRRSDTIFKVBA-UHFFFAOYSA-N 471.772 5.404 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2[C@H](C)c2ccccc2)cc1 9704153 ABPHJJLBWHKIBZ-IEBWSBKVSA-N 471.582 5.328 0 40 JKAB O=C(Nc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)c1ccccc1Cl 9858808 VBFYSRVHWALFCQ-UHFFFAOYSA-N 465.962 5.120 0 40 JKAB O=c1c2ccccc2n2c(SCc3cccc(C(F)(F)F)c3)nnc2n1Cc1ccccc1 9947430 PKCAJAFIWUWTQL-UHFFFAOYSA-N 466.488 5.404 0 40 JKAB CSc1nc2nc(C)c(CCC(=O)N[C@@H](c3ccccc3)c3cc4ccccc4o3)c(C)n2n1 10216844 OGZDDCFSXSZODU-DEOSSOPVSA-N 471.586 5.048 0 40 JKAB C[C@@H]1Cc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n(Cc3ccccc3)c(=O)c2S1 11726628 MESYFFSRRVAINB-CQSZACIVSA-N 491.560 5.078 0 40 JKAB COc1ccc(-c2cc(=O)oc3cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)ccc23)cc1 11867567 LWNRNBZYUNQLRI-UHFFFAOYSA-N 481.545 5.459 0 40 JKAB biogenic COc1cccc2cc(S(=O)(=O)c3ccc(C)cc3)/c(=N/c3cc(Cl)ccc3C)oc12 12437474 NTDLRXWRAVNZEM-LCUIJRPUSA-N 453.947 5.777 0 40 JKAB Cc1ccc(-c2nnc(CSc3nc4cc(C(F)(F)F)ccc4n3Cc3ccccc3)o2)cc1 12462090 WLKHBYKBPCSXIH-UHFFFAOYSA-N 480.515 6.754 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3ccc(C)cc3C)(Oc3ccccc3)C(C)(C)C)ccc21 12492143 BBXUEADYHLSKBR-BHVANESWSA-N 494.619 9.382 0 40 JKAB O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1cc(=O)c2ccccc2o1 12500239 BGCOYNNXRHJBSM-UHFFFAOYSA-N 489.336 5.153 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)cs1 12550531 PVHDVFPWMKQFLT-INIZCTEOSA-N 496.637 5.462 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)c3ccc(NC(=O)C(C)C)cc3)nnc2-c2ccccc2)cc1C 12636725 URKFIOLYHAETPX-OAQYLSRUSA-N 498.652 6.509 0 40 JKAB COc1ccc(CN(C(=O)CSc2nc3c(C)ccc(C)c3cc2C)c2ccc(F)cc2)cc1 12644948 VGQUHJANQDJZLF-UHFFFAOYSA-N 474.601 6.633 0 40 JKAB CC1(C)C[C@@]2(CCO1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc4c(c3)OCO4)=NN12 12661311 IDCGBUCRKSCJJD-WZONZLPQSA-N 471.351 5.007 0 40 JKAB biogenic COc1ccc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NCc2ccccc2)c2ccco2)cc1OC 12705834 JVZOJQMYRJUENL-SANMLTNESA-N 488.515 5.140 0 40 JKAB CCC[C@H](C)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 12773164 XECFCEKUNDZFJX-HNNXBMFYSA-N 453.589 5.104 0 40 JKAB CCc1ccc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCC[C@H]4c4cccs4)nc23)cc1 13070106 CNRWMJVOHRAJHI-QFIPXVFZSA-N 487.654 5.588 0 40 JKAB O=C(O)CCC(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 13303426 LLZZKDDEAGYORC-FSHDWPLLSA-N 457.357 5.981 0 40 JKAB CCCC[C@H](C(=O)Nc1ccccc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13424624 FBJNDYIVOXUPPA-YOJFPRAJSA-N 464.565 5.076 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1Cl)Cc1cc2cc(C)ccc2[nH]c1=O 13494902 KVAWHFAKDWBJGQ-VWLOTQADSA-N 491.039 5.745 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13495769 LUWCQAPWJMUZCM-SANMLTNESA-N 498.656 5.281 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccccc2)cc1 13502376 QSCVLYOIIQEIEL-AREMUKBSSA-N 457.574 5.317 0 40 JKAB CCCCc1nc2cc(NC(=O)CCC(=O)OCC)c(C)nc2n1Cc1ccc(C(F)(F)F)cc1 13512775 GLPADULFOJIGDZ-UHFFFAOYSA-N 490.526 5.431 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(CCC2=CCCCC2)C(=O)c2cccs2)cc1 13561470 PINXLDNMGZPHBJ-MUUNZHRXSA-N 492.729 7.394 0 40 JKAB O=C(Nc1ccc(Cl)c(NC(=O)c2ccccc2)c1)c1ccc(I)cc1 13602450 OBQRWZIIFBWGTG-UHFFFAOYSA-N 476.701 5.449 0 40 JKAB Fc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4c(c3)OCO4)=NN12 13759428 ZXHYFORMUQOXKD-XXBNENTESA-N 467.294 5.559 0 40 JKAB O=C([C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccccc1)N1CCCCC1 14139114 QTQZBQDRWSANFF-DEOSSOPVSA-N 469.614 5.234 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)c3)nc2c1 14269811 KOGJYVVDWNMLON-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1)C12CC3CC(CC(C3)C1)C2 14357418 UCDUHGQWPYPGAI-FVFHPELPSA-N 476.646 5.400 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)Cc1cn(-c2ccccc2)nc1-c1ccccc1 15484188 IFCIENMMPRJLEZ-UHFFFAOYSA-N 455.587 6.063 0 40 JKAB COc1cc(CNCCc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1 16195449 WRMNBKQRCYINEF-UHFFFAOYSA-N 478.789 6.162 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)N1c1cccc(Cl)c1 16450085 YXMCHTDUCQWYIM-MTJSOVHGSA-N 456.350 6.813 0 40 JKAB c1ccc(C2=NN(c3cc(N4CCOCC4)nc(-c4ccccc4)n3)[C@H](c3ccccc3)C2)cc1 16493406 CMZMSJBFABMBKH-SANMLTNESA-N 461.569 5.336 0 40 JKAB CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 16610489 URIWPHXBYGBUJE-ZDUSSCGKSA-N 457.393 5.948 0 40 JKAB CCCCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1 16638151 YTJVUEVLZYAZIK-UHFFFAOYSA-N 454.836 6.750 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 16687825 ODXBBLQYOGNNAG-UHFFFAOYSA-N 488.396 5.287 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N2CCCCC2)cc1 16711579 YWWIUNPLOAOEDZ-KQWNVCNZSA-N 483.395 6.345 0 40 JKAB O=C(CSc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1)c1ccccc1 16757823 NFQYRBILAHBGTE-UHFFFAOYSA-N 455.970 6.716 0 40 JKAB COc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1 16954678 CHKCMNYNCPRLNW-UHFFFAOYSA-N 492.910 5.808 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Br)c(C)c4)nccn3n2)cc1 17051564 ZVMRTFYZZCBOIZ-UHFFFAOYSA-N 467.392 5.506 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)C1 17244590 CXDFARWHIUDDPO-RTBURBONSA-N 489.597 5.414 0 40 JKAB CCCC[C@H](C(=O)Nc1cccc(C)c1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18066475 FIPYJKGKYKOIDE-MKTBVKGBSA-N 478.592 5.385 0 40 JKAB CSc1ccc(CN(C)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)cc1 18245320 CWJBGEMNAUPUFM-UHFFFAOYSA-N 497.592 5.137 0 40 JKAB COc1cccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2OC)c1 18285796 UYEHURVNEGINFJ-UHFFFAOYSA-N 478.570 5.005 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccncc2)cc1 19823325 BZVBYNMWBHLCED-UHFFFAOYSA-N 483.956 5.251 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@H](C)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20011708 YOPVIPNPGMCUDN-GOSISDBHSA-N 491.440 5.370 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 20150920 PUZQPAKZBIKFTG-BJMVGYQFSA-N 488.754 7.311 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3cccc4ccccc34)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448512 ZCJCDUNPQZDZMI-KRWDZBQOSA-N 476.985 5.885 0 40 JKAB O=C(NCCCc1ccccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20461972 BBMHTTHOXXPITQ-UHFFFAOYSA-N 463.386 5.157 0 40 JKAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccn(Cc2ccc(Cl)cc2)n1 20530209 JLLKTVOBGHVSBC-UHFFFAOYSA-N 482.975 5.759 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 20714152 UWSRELQESLBWOM-SANMLTNESA-N 495.957 5.632 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)c(C)c1 20767345 LGBQSEVKUVOCST-UHFFFAOYSA-N 469.006 5.659 0 40 JKAB Cc1ccc(SCCCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc1 20779377 OXUJHUHOIBWGFL-UHFFFAOYSA-N 493.723 6.832 0 40 JKAB COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(F)cc4)cc3s2)c1 20894951 APFYHKFYOFRSHG-UHFFFAOYSA-N 467.547 5.427 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)cc1 22748430 QBKAXSPSAJZXMC-GFCCVEGCSA-N 490.428 6.721 0 40 JKAB O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 23983986 HWRVPGHVFMDQAP-UHFFFAOYSA-N 476.502 5.668 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(OCc3ccccn3)c(OCC)c2)cc1OCC 24842637 BPKLFSZPNMSIEZ-IBGZPJMESA-N 464.562 5.348 0 40 JKAB COC(=O)c1cc(NC(=O)c2cc3c(C)nn(Cc4ccc(Cl)cc4)c3s2)c(F)cc1F 25055913 OWNYOPONTRRWEN-UHFFFAOYSA-N 475.904 5.425 0 40 JKAB Cc1ccc([C@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCCCCC2)cc1 27662454 ZXRKMMAAUJHUTM-QFIPXVFZSA-N 469.423 6.159 0 40 JKAB COc1ccc(C(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)cc1 27840125 AKUOCSBQMZIMDY-CJLOQTAOSA-N 458.508 6.410 0 40 JKAB C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 31476081 LIJZGBVDQCTWLG-RVFLQCAWSA-N 456.711 6.200 0 40 JKAB Cc1cc(NC(=O)COc2ccc(Br)cc2)ccc1NC(=O)c1cc2ccccc2o1 32112004 MBXZIUBBHGQUTO-UHFFFAOYSA-N 479.330 5.774 0 40 JKAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4ccc(F)cc4Cl)cc3)n2)cc1 32578902 KFMGKMBPMGPKKK-UHFFFAOYSA-N 453.857 5.222 0 40 JKAB Cc1ccc(NC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccccc2)cc1F 32984529 CSMNAJMJOTXGFH-UHFFFAOYSA-N 480.586 5.940 0 40 JKAB CCCNC(=O)c1ccc(Cn2c(SCc3cccc(C)c3)nc3ccccc3c2=O)cc1 33058565 GPQHQDHNPKSXOO-UHFFFAOYSA-N 457.599 5.185 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]12C 33902368 PYXFVCFISTUSOO-FVTNMGPZSA-N 460.743 6.501 0 40 JKAB Clc1ccc([C@H]2Oc3ccc4ccccc4c3[C@@H](c3ccc(Cl)cc3)N2c2ccccc2)cc1 34588100 GLANMSCMWJLCLB-LOYHVIPDSA-N 482.410 8.834 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2ccccc2O)c(C)c1 38172582 APAJAEUCCDFFNW-UHFFFAOYSA-N 499.423 6.294 0 40 JKAB Cc1cccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)c1C 38753980 HZPZFYZADUDXAZ-RUZDIDTESA-N 464.631 5.402 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 38834403 RKAMDSPSGKYYCQ-LJQANCHMSA-N 455.385 6.636 0 40 JKAB Oc1nc(N2CCc3ccccc3C2)nc2ncn(-c3ccc(Cl)c(Cl)c3)c(=S)c12 40385753 XRGYVAWXMQUUQL-UHFFFAOYSA-N 456.358 5.120 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1 57316139 VFXKHHWWSSXAOW-JQIJEIRASA-N 481.602 6.750 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5nsnc5c4)c3)oc2c1 57316197 BCPYPSCRQUZHAN-UHFFFAOYSA-N 459.556 5.243 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(Cc2ccc(Cl)cc2Cl)CO4)cc1 61997682 QOMFNACYLBPELE-UHFFFAOYSA-N 482.363 6.436 0 40 JKAB biogenic C[C@H](CCc1ccccc1)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 67216472 AHDYGMMLFWJFHB-MRXNPFEDSA-N 484.046 5.330 0 40 JKAB COc1ccc(CCNc2nc3c(-c4cccc(Cl)c4)nnn3c3ccccc23)cc1OC 67261508 MZWKHOZSSJDHLG-UHFFFAOYSA-N 459.937 5.270 0 40 JKAB CC(C)C[C@H](C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1 72315512 RQOWDDLKGBMJFX-QHCPKHFHSA-N 480.448 8.273 0 40 JKAB in-vitro CCOC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1 72482108 IKJUNQVKTBWLGN-AATRIKPKSA-N 469.545 5.937 0 40 JKAB Cc1ccc2nc3c(cc(C(=O)Nc4ccccc4C(F)(F)F)n3Cc3ccccc3)c(=O)n2c1 96347335 CGDLRRDHKUZTMO-UHFFFAOYSA-N 476.458 5.277 0 40 JKAB O=C(Nc1ccc(CC[C@H](O)c2ccccc2)cc1)[C@H]1CC(=O)N(c2ccccc2Br)C1 97212268 LHAFIEIZSGLZGN-RDPSFJRHSA-N 493.401 5.107 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C1=O 100251743 FVQWKJIQANKNAA-PEMRLZPOSA-N 489.571 5.711 0 40 JKAB COc1ccc(C2=NN3[C@H](c4ccc(C(C)C)cc4)Oc4c(OC)cccc4[C@H]3C2)cc1OC 102686912 YSPYAZQWMAHCGT-LXFBAYGMSA-N 458.558 6.078 0 40 JKAB CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 102738950 PXSBOFFPANTTHJ-DNVJHFABSA-N 467.352 5.607 0 40 JKAB CCOc1c(Br)cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OC 106782397 BQVDISNGTSGDLX-UYRXBGFRSA-N 492.391 5.280 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCc1ccccc1Cl 107042947 XDSZSJIXRGLVRM-UHFFFAOYSA-N 471.211 7.890 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)c1 107650444 YSRUFJAYUMJNRZ-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1csc(N(C(=O)c2c(Cl)cccc2Cl)C(=O)c2c(Cl)cccc2Cl)n1 215666206 KNIIRCGLQGULGS-UHFFFAOYSA-N 460.169 6.552 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222722337 FVKQXMSORLCYHP-MRXNPFEDSA-N 498.410 5.050 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C)C(=O)NCc2ccccc2Cl)cc1 222992619 VCMCIDZRBSNEQV-HXUWFJFHSA-N 464.993 5.015 0 40 JKAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223115725 UXXBPJHHJWWCEK-QRQCRPRQSA-N 483.461 5.294 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1 223118531 UUEBXGGGCRNQHF-XZOQPEGZSA-N 482.005 5.998 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 223328876 SORDYVHVINWJSR-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 223428271 NOLPSZNQFIKXIT-WXVAWEFUSA-N 493.047 5.582 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 223534504 PLWKRUPBRDIDGE-UHFFFAOYSA-N 471.450 5.520 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)ccc1Cl 223550019 AGFDTNXTQBHWRG-DNQXCXABSA-N 460.006 5.402 0 40 JKAB CC(C)(C)c1ccccc1OCCNC(=O)COc1ccc2ccccc2c1Br 223704436 WXRQWJCLQCYWDI-UHFFFAOYSA-N 456.380 5.474 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 223975888 AARVLLMZQRAHOF-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 224017236 RXXXLTPCMZVXJB-UHFFFAOYSA-N 454.995 5.005 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1NS(=O)(=O)c1ccccc1 224083951 HJAXCQCAWYPUFW-UHFFFAOYSA-N 457.555 5.034 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 224314045 BDMOFAFTRFMVDP-MHZLTWQESA-N 460.593 5.233 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)c1 224314641 GJXNTRQPRSBAHJ-DQEYMECFSA-N 492.069 7.273 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccccc1C 224378406 VEIQPSQVZMSLPP-UHFFFAOYSA-N 469.606 7.376 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 224385563 HEGZPUWQGJCNLK-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 224693958 UBLYBDGYJLSVBO-QHCPKHFHSA-N 461.071 5.543 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1COC(C)C 224719845 NUFAFLNVSHAUOR-UHFFFAOYSA-N 472.629 5.558 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224781261 QDWPHXGDXRPVBV-NRFANRHFSA-N 471.041 5.510 0 40 JKAB Cc1ccc(CN(C(=O)CCSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224822680 KBYCFJOJOFCSNP-HHHXNRCGSA-N 474.670 5.642 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224843314 LIGHCPUXPGENFM-MUUNZHRXSA-N 470.613 5.073 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224864291 LMXHWMCBRJHVCD-HHHXNRCGSA-N 493.047 5.500 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2cc(C)ccc2C)cc1 224901858 CVVYGQBPMHYMNH-UHFFFAOYSA-N 477.630 5.046 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 224986764 PCWBOKWCBRHAOH-HHHXNRCGSA-N 493.022 5.721 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1C1CCCC1 225027510 WPRGEVAVZNRSCD-FCHUYYIVSA-N 458.414 6.564 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)c(C)c1 225070577 XGPGVSFWZZLGDJ-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)cc1C 225164784 FTPOIXWYAMQRRT-NSOVKSMOSA-N 495.652 6.015 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225345906 VWRRXHXFMFJRKX-ZIAGYGMSSA-N 490.258 6.175 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=S)NCCSCc2c(Cl)cccc2Cl)c1 225365319 RHUAZFJTSFEAOC-UHFFFAOYSA-N 463.839 5.653 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 225576407 BOHRAUDYQGOGAS-RRPNLBNLSA-N 499.615 5.321 0 40 JKAB CC[C@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccc(C)c(C)c1 225711811 UJKRFOBHEGWLAV-SANMLTNESA-N 458.671 7.270 0 40 JKAB Cc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c(C)c1 225789582 FKSMSSLWCSZFHH-KRWDZBQOSA-N 487.046 5.421 0 40 JKAB Cc1cc(C)nc(Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 225918277 ZCIGFOKLQSGFMR-UHFFFAOYSA-N 477.612 5.384 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225965834 CKYUOMJWJGTYGZ-SZPZYZBQSA-N 480.726 5.259 0 40 JKAB Cc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225986593 AVHWRRDSCAYEBM-UHFFFAOYSA-N 492.092 6.147 0 40 JKAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4nccc5ccccc45)CC3)CO[C@H]21 257264799 LWBAOMGDHRAGTO-JYFHCDHNSA-N 486.612 5.805 0 40 JKAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCN3CCc4ccccc43)CCOCC2)c1 257328511 XFYFSNJEEWZPRX-UHFFFAOYSA-N 488.603 5.020 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(N3Cc4ccccc4C3)cc(N3CCC[C@H](C)C3)n2)cc1 260707644 ALBYGTDMUUKGEC-FQEVSTJZSA-N 472.662 5.028 0 40 JKAB CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)c2ccccc12 408633966 QLEPTIXYNRSNEN-XKZIYDEJSA-N 477.542 5.259 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)O)o1 408634540 VYCCNCKXXSLCDU-XKZIYDEJSA-N 494.956 6.195 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)c1 408666364 HMUOEVVZKNTTIJ-UHFFFAOYSA-N 488.584 5.985 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1 408679585 ODUHOQMWPZPPAH-UHFFFAOYSA-N 458.967 5.489 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)cc1 408695998 YKEOUBNUYFXIMP-UHFFFAOYSA-N 482.671 5.781 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408704339 MHDBPXQLWTVZSN-AREMUKBSSA-N 465.018 6.490 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12 408731726 MSOVQHFPVALVDY-WELLZUMNSA-N 463.533 5.134 0 40 JKAB CSc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 409006324 NCTUDCTWMJKNIE-UHFFFAOYSA-N 495.453 5.545 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 409007743 ZGBBLXBNEJGQJC-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccc(C)cc3)N(C)C2=S)cc1 409043547 MWVVFZSOSYEHCH-ULJHMMPZSA-N 458.583 5.577 0 40 JKAB Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 409052657 HORQZEKLGVHVEA-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1)Nc1ccc(Cl)cc1 409104556 FTRXWTWGQMUBLF-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB O=C(O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)o2)cc1Cl 409134809 QKBMNLBJZGOSQR-KGENOOAVSA-N 467.930 5.967 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cn(CC(=O)N3CCCC3)c12 409144979 QSEYVJFXAIJOHC-HAHDFKILSA-N 473.598 5.063 0 40 JKAB O=C(NCc1ccccc1Cl)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 409148327 YMRWRANMHQKJGK-UHFFFAOYSA-N 491.012 5.666 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 409171526 CYSCEOPFELUIGD-MRXNPFEDSA-N 461.008 5.569 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 409361957 QQTBKLBPQXDHJN-UHFFFAOYSA-N 458.628 5.725 0 40 JKAB CSc1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 409412721 ZNEXJBAWERKGTO-UHFFFAOYSA-N 461.008 5.204 0 40 JKAB COc1ccc(C)cc1CC(=O)N1CCC[C@@]2(CCCCCOc3ccc(Cl)cc3C(=O)NC2)C1 643559211 QSVXCAFMRWDNCL-MUUNZHRXSA-N 499.051 5.191 0 40 JKAB CN1CCCCCCCN(C(=O)Cc2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583719 GNLUNTMKSZSDSR-VPUSJEBWSA-N 497.079 6.137 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccccc2)[C@@H](C(C)C)COc2ccccc2C1=O 643584998 ZNRAMYCKLZJUAH-RUZDIDTESA-N 450.623 5.197 0 40 JKAB O=C(CCn1ncc2ccccc21)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 2037844257 RMHUVYGDXMIJFV-JOCHJYFZSA-N 467.495 5.589 0 40 JKAB O=C(N1CCC[C@@H](c2cccc(-c3ccccc3F)n2)C1)C1(c2cccc(F)c2)CCOCC1 2037845519 HMVDDUXPQSYFSK-HXUWFJFHSA-N 462.540 5.481 0 40 JKAB CCc1ccc(CN2CCCCCCCN(C(C)=O)c3ccc(Nc4ccccn4)cc3C2)cc1 2037931603 YZQFXNYYOPNMFY-UHFFFAOYSA-N 470.661 6.707 0 40 JKAB CC(=O)Nc1ccc2nc(S[C@@H](C)C(=O)NC(c3ccccc3)c3ccccc3)sc2c1 624707 IMYRXGDXWCGDDS-INIZCTEOSA-N 461.612 5.641 0 40 JKAB CCC(=O)Nc1nnc(SCc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)s1 624789 WJERPEHYLAYEQW-UHFFFAOYSA-N 477.409 5.194 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)cc1 637787 GPDWOZIETHTWLT-NDEPHWFRSA-N 497.526 5.623 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c(=O)c2c1C 641121 NUWLJHDNOMDTRZ-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)cc1 648733 NUMGKDBHCQZVAD-UHFFFAOYSA-N 464.978 5.539 0 40 JKAB O=C(NC1CCCCC1)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 674933 ICSMPQJWGIKGEM-CABCVRRESA-N 471.321 5.368 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1013668 JMTKPWHPFKOJQO-UHFFFAOYSA-N 480.855 5.169 0 40 JKAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc23)cc1 1387963 UXCGVLFAWUPDPG-DEOSSOPVSA-N 485.392 5.482 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(C)c4C)nc3c2)cc1OC 1413986 QSOTUVRECQSXLB-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1ccc(F)cc1)Nc1ccc(Br)cc1 1417201 UBUFFLPYDQLJRL-UHFFFAOYSA-N 489.395 5.628 0 40 JKAB CC(C)(C)CC(C)(C)c1ccc2c(c1)N[C@H]([C@H]1Nc3cc(C(C)(C)CC(C)(C)C)ccc3O1)O2 1736580 AQAFORKFKCSWJB-UIOOFZCWSA-N 464.694 8.075 0 40 JKAB CCOCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc2c1 1770061 NLEQPNIHYIRYHW-HNNXBMFYSA-N 480.435 5.260 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)sc2c1CC[C@@H](CC)C2 2081910 PXWPNGOTZNAHAV-HUUCEWRRSA-N 450.000 5.808 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1sc2cccc(Cl)c2c1Cl 2107790 XXRFUPLKBYAPGO-UHFFFAOYSA-N 490.433 7.674 0 40 JKAB Clc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1ccc(Br)cc1)N1NC=NC1=N2 2256900 SKOUDPROGOLVIT-GOTSBHOMSA-N 491.776 5.907 0 40 JKAB CCCCCSc1nnc2n(CCCCC)c3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3 2265299 SMBZMPBGBLSTTB-UHFFFAOYSA-N 478.706 6.789 0 40 JKAB COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1COc1ccc(F)cc1 2287582 QYVUNKLCOHFUCM-MHZLTWQESA-N 454.501 6.184 0 40 JKAB CC1(C)Cc2c(sc3nc(-c4ccccc4)nc(SCC(=O)c4ccc(Cl)cc4)c23)CO1 2362366 OPUVLTPLSLVNMY-UHFFFAOYSA-N 481.042 6.838 0 40 JKAB Cc1cc2oc(C(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)cc(=O)c2cc1Cl 2441358 KNQDYDCCVNNRHB-UHFFFAOYSA-N 475.859 6.123 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)c3cc(C)n([C@H](C)COC)c3C)cc12 2660697 VUKPJWXRLOGZGV-LJQANCHMSA-N 489.568 6.164 0 40 JKAB CC[C@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)NCc1ccc(C)cc1 2969405 HLXSGHAIIFXLHS-QHCPKHFHSA-N 467.598 5.440 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 3264239 XBXGUZNILGDXFJ-UHFFFAOYSA-N 469.777 5.378 0 40 JKAB O=C1N[C@](c2ccccc2)(C(F)(F)F)N2C(=C1c1nc3ccccc3s1)Sc1ccccc12 3277625 HSDPPEICXZHRAW-QHCPKHFHSA-N 481.524 6.122 0 40 JKAB Cc1ccc(C(=O)[C@H](Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c2ccc(C)cc2)cc1 3355388 LKCIWCICRREBIW-RCZVLFRGSA-N 489.666 6.519 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1ncc(Cl)cc1Cl 3457533 KXCLFJGHFBHWDW-JTQLQIEISA-N 452.342 5.240 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)cc1C 3653897 LOBFCHFQKKNODA-UHFFFAOYSA-N 493.562 5.562 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2ccc(NC(C)=O)cc2)cc1 8720447 LXFWWJQATBHIEL-UHFFFAOYSA-N 486.597 5.190 0 40 JKAB COc1ccc(-n2c3c(cc(C(=O)Nc4cc(C(C)C)c(O)cc4C)c2=O)C(=O)CC(C)(C)C3)cc1 8757281 QDKFAQNVNPWDHG-UHFFFAOYSA-N 488.584 5.391 0 40 JKAB CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 8757952 HZZPSUATRSAMDP-DHZHZOJOSA-N 484.383 5.574 0 40 JKAB Oc1cc(OCc2ccc(Cl)cc2)ccc1-c1ncnc(C(F)(F)F)c1-c1ccc(Cl)cc1 8781049 RHQMBSPLRYCTHX-UHFFFAOYSA-N 491.296 7.421 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)c(F)c1F 8833245 QLWTUKUJVLTRGE-UHFFFAOYSA-N 475.423 5.187 0 40 JKAB CC[C@@H](C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc(F)cc1)c1ccccc1 8877315 VCCKEZMSKOMMNY-NOZRDPDXSA-N 463.549 5.542 0 40 JKAB CCc1cccc2c(C(=O)CSc3nnc([C@H](C)N(C)C)n3-c3ccc(F)cc3)c[nH]c12 8900920 XFPPJEVAIXQAOP-HNNXBMFYSA-N 451.571 5.048 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]12)c1c(OC)ccc(OC)c13 9033144 RBBZVTLSFMUCIE-KMRPVBDCSA-N 452.635 6.421 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]32CCOC(C)(C)C2)cc1OC 9033216 LOALXCOTIUEAPI-CYFREDJKSA-N 487.394 5.295 0 40 JKAB biogenic COc1ccc(-c2nc3c(c(SCc4ccc(C)cc4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116349 UTRFFTWBDGDGNE-UHFFFAOYSA-N 471.582 5.645 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4c(Cl)cccc4Cl)cc3O)n[nH]c2C)cc1OC 9187797 DZLUNIQMFXTNAG-UHFFFAOYSA-N 485.367 6.661 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1ccc(Br)cc1 9225745 OTTNPCDJUSFNIT-HSZRJFAPSA-N 483.362 5.068 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2Cc2ccco2)c1 9307210 OMHKNWUHIBSEJS-UHFFFAOYSA-N 468.966 5.288 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)cc1 9308904 BWBMNMCVVYIFHG-HXUWFJFHSA-N 486.641 6.496 0 40 JKAB C[C@H]1CCc2c(sc(Nc3nc4cc5c(cc4s3)OCO5)c2-c2nc3ccccc3s2)C1 9381974 HWBBWOOSWUGVKH-LBPRGKRZSA-N 477.636 7.232 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccc(C)cc1 9462332 SCCZCBILBCPKSO-RPWUZVMVSA-N 490.991 6.661 0 40 JKAB CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3n2)cc1 9462717 JJKKRSMCJJMJCZ-JCMHNJIXSA-N 477.973 5.458 0 40 JKAB CSCC[C@H](NC(=O)C1(Cc2nc3ccccc3s2)CCCC1)c1nc2ccccc2[nH]1 9463346 WQYNKVNBCHJKQG-FQEVSTJZSA-N 464.660 5.886 0 40 JKAB CC(C)n1c(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nc2ccccc2c1=O 9506818 ZDLUSPYCKBVYMD-HNNXBMFYSA-N 450.589 5.220 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=S)Nc3ccccc3)ccc2N2CCCCC2)cc1 9631563 RSZLBIBVLVSKPF-UHFFFAOYSA-N 496.658 5.295 0 40 JKAB O=C(O)c1ccccc1NC(=O)c1ccccc1Oc1ccccc1C(=O)Nc1ccccc1C(=O)O 9678940 CFPKNZZCOQKSFJ-UHFFFAOYSA-N 496.475 5.380 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)NCCCc1ccccc1 9715534 ATDLGWKSRWAELT-UHFFFAOYSA-N 454.665 5.277 0 40 JKAB CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2cccs2)n1C1CC1 9814384 UNEYZHBIHDFISW-UHFFFAOYSA-N 483.482 5.306 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)n1CCc1ccccc1 9815304 PNNHTZPEHBQTRO-UHFFFAOYSA-N 457.603 5.311 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(C)c(C)c2)cc1C 9834241 PEFSNMVHNXCLAE-UHFFFAOYSA-N 483.593 6.096 0 40 JKAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@@H](C)CC(=O)NC1CCCCCCCCCCC1 9892526 MIYKZCIJVHWNDX-WIOPSUGQSA-N 472.670 5.093 0 40 JKAB O=C(O)c1cc(NCc2cccc(OCc3ccccc3Cl)c2)ccc1N1CCOCC1 9892672 UYJLURZMIUHMJL-UHFFFAOYSA-N 452.938 5.066 0 40 JKAB COc1ccc(Nc2nc(NCC(=O)Nc3ccc(C)cc3C)nc(Nc3ccc(OC)cc3)n2)cc1 9908056 KGLMJOLMCIXMOS-UHFFFAOYSA-N 499.575 5.043 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3Cl)nc2c1 10038646 ODCYFCWATYMJSX-UHFFFAOYSA-N 479.945 5.621 0 40 JKAB COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)Nc2cc(OC)c(OC)cc2C)c1 10218803 FLQWWDQOIHLTPQ-UHFFFAOYSA-N 457.530 5.434 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1cnn(-c2c(Cl)cc(Cl)cc2Cl)c1-c1ccccc1 12338605 ZGOMAPVVIXYGAU-UHFFFAOYSA-N 492.193 7.797 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1cc(Cl)cn(Cc2ccc(C(F)(F)F)cc2)c1=O 12338650 CCUQCYOWMWLLNC-UHFFFAOYSA-N 475.681 6.128 0 40 JKAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 12391900 AFTXEBAFORSCSR-UHFFFAOYSA-N 451.570 5.142 0 40 JKAB Cc1ccccc1N(C(=O)Cc1c[nH]c2ccccc12)[C@@H](C(=O)NC1CCCCC1)c1ccco1 12475802 AEHUUQWOZHCKQZ-MUUNZHRXSA-N 469.585 5.835 0 40 JKAB aggregator C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3 12555743 XIPMETOWTYBMOF-QGZVFWFLSA-N 487.650 5.065 0 40 JKAB Cc1nc(NC(=O)Cc2csc(COc3ccc(Cl)cc3)n2)sc1-c1nccn1C(F)F 12628699 ZTXVRNBPOQKRFI-UHFFFAOYSA-N 495.964 5.580 0 40 JKAB Cc1nc(N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c2c3c(sc2n1)CCC3 12643786 NCSZBKDJOFKOCK-UHFFFAOYSA-N 486.044 6.631 0 40 JKAB CCc1ccc2c(CSc3nnc(-c4c[nH]c5ccccc45)n3-c3cccc(C)c3)cc(=O)oc2c1 12686367 YOEOOWUNDDPYRV-UHFFFAOYSA-N 492.604 6.685 0 40 JKAB COc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(Br)cc32)cc1OC 12707594 DDZJWWAOLOKAMV-UHFFFAOYSA-N 454.299 5.039 0 40 JKAB COc1cc(NC(=O)c2cc(-c3cccs3)nc3c2cnn3C(C)C)cc(OC)c1OC 12770911 XSRCXGPDNDTCMU-UHFFFAOYSA-N 452.536 5.019 0 40 JKAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)s1 13037982 AFVPJHKJDDGHRQ-UHFFFAOYSA-N 478.618 5.454 0 40 JKAB COc1cccc([C@@H](CNc2nc(C)nc3scc(-c4ccc(OC)c(OC)c4)c23)N(C)C)c1 13039144 AIQWEORHIWFQFJ-OAQYLSRUSA-N 478.618 5.407 0 40 JKAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(C)c(C)c3)CCC(=O)N2c2ccc(C)cc2)cc1OC 13042400 XTKZKGAVMNWHLG-RBJSKKJNSA-N 472.585 5.752 0 40 JKAB Cc1ccc(-c2csc(/C=C/c3ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)o3)n2)cc1 13076175 OBKRHMLOJWJYSU-UKTHLTGXSA-N 492.622 5.570 0 40 JKAB COC(=O)c1ccc(CSc2nnc(NC(=O)CCCOc3ccc(Cl)cc3C)s2)cc1 13095512 ZFSWXCOVFLNLPG-UHFFFAOYSA-N 492.022 5.377 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3c(NC(C)=O)sc4c3CCCC4)ccc21 13141656 LJPRISGPPSVSOG-UHFFFAOYSA-N 489.597 5.509 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500819 PQMPKJUNRBQGNN-NDEPHWFRSA-N 498.675 6.180 0 40 JKAB Cc1ccccc1NC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584362 QNODYTNGYYTNDY-UHFFFAOYSA-N 485.030 6.082 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 13713658 GOKQVEOIHKKPNE-QHAWAJNXSA-N 483.749 5.154 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)c(C)c1 13879457 RAEAVQUECIAXIL-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(SC)c1 13880437 WYFKHSSLNUZIIW-UHFFFAOYSA-N 479.096 5.838 0 40 JKAB Cn1c(-c2ccc(F)cc2)c([C@@H]2c3ccccc3C(=O)N2Cc2ccc(F)cc2)c2ccccc21 13942466 GVSCUNWSADRQBK-LJAQVGFWSA-N 464.515 6.869 0 40 JKAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 14117352 GQXHKUOYTQCJLB-UHFFFAOYSA-N 479.631 5.348 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3n2)cc1 14272720 YSMJCTRUHPTBSS-UHFFFAOYSA-N 468.601 6.357 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)cc2ccccc2c1Br 14274821 UNBNPKVVIMAHCO-UHFFFAOYSA-N 484.202 6.045 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 14291230 LPQYJIWGGXLURC-UHFFFAOYSA-N 490.047 6.161 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1 15947148 NYJZQKYGHPEYFE-VWLOTQADSA-N 483.593 5.927 0 40 JKAB CCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4[C@@H]3c3ccccc3)ccc12 15955869 VYBJTOSVDAFBJG-MHZHKKNFSA-N 475.585 5.019 0 40 JKAB biogenic CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 15965729 IELBEFQLDZBKIY-UHFFFAOYSA-N 474.586 5.100 0 40 JKAB O=C1OC(c2cccc(I)c2)=N/C1=C/c1cccc(OCc2ccccc2)c1 16480663 UOWVQOYFTKDWGX-FYJGNVAPSA-N 481.289 5.215 0 40 JKAB CCOc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1 16688431 HJEMDDLKLAKEGA-GOSISDBHSA-N 454.792 5.349 0 40 JKAB COc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2ON1c1ccccc1 18023735 HEBPGXFSRJKKIQ-VSKRKVRLSA-N 469.324 5.053 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)N[C@@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20169078 SYKCIMAIDSLIPV-NRFANRHFSA-N 476.920 5.478 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)c(Br)c1 20412212 HYIGYIBTVYSIRC-UHFFFAOYSA-N 460.368 5.573 0 40 JKAB CCOc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 20797383 NDJLFHKIZHJIOK-VWLOTQADSA-N 454.530 5.377 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl 21580105 YFJAYCCFLBROGR-UHFFFAOYSA-N 471.369 5.672 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1cc(Br)ccc1OC 21580428 BNHZMMNPXSKKJX-UHFFFAOYSA-N 452.308 5.262 0 40 JKAB Cc1cccc(-c2nnc(SCc3noc(CCC(=O)Nc4ccc(Cl)cc4F)n3)o2)c1 21721667 QTCGUVYSGKDFON-UHFFFAOYSA-N 473.917 5.084 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SCC)c2ccc(F)cc2)cc1 22518849 LSNSQZVIXYBFIY-UHFFFAOYSA-N 488.606 5.170 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc(C)c1OC 22572684 WLUBKLIMNZQPJJ-UHFFFAOYSA-N 463.584 5.416 0 40 JKAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccc(Cl)cc3Cl)c3ccccn23)cc1OC 22761023 KEGCZFCCGCUXIX-UHFFFAOYSA-N 484.339 5.329 0 40 JKAB O=S(=O)(Nc1cccc(-c2ccc(C(F)(F)F)cn2)c1)c1ccc(Br)cc1 22996416 XTVSPTQIPXBXQC-UHFFFAOYSA-N 457.271 5.331 0 40 JKAB Clc1ccc(OCc2csc3n2c(-c2ccc(Cl)cc2)c[n+]3-c2ccccc2)cc1 27028961 ITFDQTRPCRCEMO-UHFFFAOYSA-N 452.386 6.830 0 40 JKAB O=C(c1cccnc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 32679243 DREAZDBEZRPZSW-GCXKICRWSA-N 462.380 6.825 0 40 JKAB COc1ccc(Oc2cc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)ccc2OC)cc1 32892788 GLIKMDKSKVRNKP-UHFFFAOYSA-N 485.540 5.185 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4cccc5ccccc45)cc3)C2=O)o1 33668374 LSMQOKGPARGTLF-MFKUBSTISA-N 499.544 6.035 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2c(F)cccc2Cl)cc1 34857079 RBAGVTAYNAUMEE-NRFANRHFSA-N 458.942 5.826 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1ccccc1Cl 57486969 QENXTAXTUIAKSJ-UHFFFAOYSA-N 462.815 5.396 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642174 CSUTYHHBKHKUCC-VWLOTQADSA-N 470.621 5.400 0 40 JKAB CCOc1ccc(-c2nc(C[S@](=O)Cc3cccc(C(F)(F)F)c3)cs2)cc1OC 58173861 QGKMAWZOLZQKSF-PMERELPUSA-N 455.523 5.685 0 40 JKAB COc1ccccc1CC(=O)Nc1ccc(N(Cc2ccccn2)C(=O)Cc2ccccc2OC)cc1 62577379 GXXPBDNXIQKYJP-UHFFFAOYSA-N 495.579 5.056 0 40 JKAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1cccc(Cl)c1)O2 64985508 ZOQNPJURHMTSCT-HSZRJFAPSA-N 485.005 5.233 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)c(Cl)c1 67216577 ASPOMQWRWHTEGW-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nccn2nc(-c3ccc(C)c(C)c3)cc12 67290031 INMXLTMMISIKAX-UHFFFAOYSA-N 452.967 5.406 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@H]2CCCN2C(=O)OCc2ccccc2)cn1)C1CCCCC1 72215678 OSAFVIDPCUGXGJ-XMMPIXPASA-N 479.621 6.630 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1 87493086 PAIBKVQNJKUVCE-WOIHECHRSA-N 486.693 6.298 0 40 JKAB CC(C)n1c(/C=C\[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21 90613979 USGKHYXJISAYPE-IEHPJGJUSA-N 467.581 5.885 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4cccc(F)c4)C3=C(O)C2)cc1 100429700 MDJPGTGLJLUWEZ-WTYVLRPYSA-N 456.517 6.404 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@H](C)[C@H]4C[C@@H]5CC[C@@H]4C5)cc3n2)s1 102004018 FMEAUWKTIKVAJF-IXYNUQLISA-N 462.541 5.594 0 40 JKAB COc1ccc(-c2s/c(=N\c3ccc(C)cc3)n(C(C)(C)C)c2-c2ccc(OC)cc2)cc1 102476732 VNVQSSVQCLUMFJ-OHYPFYFLSA-N 458.627 7.197 0 40 JKAB CC(C)c1ccc(N/C=C2/C(=O)N(c3ccccc3C(F)(F)F)C(=O)c3ccccc32)cc1 102944673 MUXKWOQDARNGHU-RCCKNPSSSA-N 450.460 6.469 0 40 JKAB COc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(CCc2ccccc2)n1 103298797 MBFIJWICEXUVKY-UHFFFAOYSA-N 472.541 5.113 0 40 JKAB COc1cc(Br)cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1O 106724368 KYJDUXMLPKPETP-CHHVJCJISA-N 499.180 5.162 0 40 JKAB CO[C@H]1C=C2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCCC(C)C)[C@@H]21 118929397 LPUOAEQZYUTGJX-YVOWCIQISA-N 458.727 7.584 0 40 JKAB CCOc1ccc(CCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OCC 216276969 JBLKOYWPSPTDMY-UHFFFAOYSA-N 451.950 5.940 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccccc1 216315627 YPSZPNRNCPNDOB-RUZDIDTESA-N 483.033 5.342 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 222486181 XPSQKQFPEFBXNC-LVXARBLLSA-N 452.639 5.473 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 222671064 XMHLEJPJTMQHRR-AREMUKBSSA-N 497.466 5.948 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1 222707094 FCKGBXRZUNARQY-UHFFFAOYSA-N 496.698 5.241 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223025980 QLPFVOQOXRBQPN-NDEPHWFRSA-N 490.669 5.645 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 223029990 VZWKTMBGRUWPSJ-IAGOWNOFSA-N 467.462 5.559 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223031236 QWKAALFGYSYRSW-MUUNZHRXSA-N 490.669 5.645 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1 223242678 RUXITQCDXKJKFO-LJQANCHMSA-N 473.853 5.682 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 223261213 ZHKKQPATORCQOU-CUBQBAPOSA-N 488.697 5.783 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1C(C)C 223349871 SVJIMUHXHSJYPE-SFHVURJKSA-N 477.476 6.523 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SC(C)C)s3)ccc2Cl)c1 223357652 SLAZRHNJDUEJLW-UHFFFAOYSA-N 483.040 5.054 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)cc1 223552949 XUBZJMMMKHPFEC-DQEYMECFSA-N 456.571 5.308 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 223857913 IURZOGGVCFSXQG-HSZRJFAPSA-N 495.516 6.508 0 40 JKAB COc1ccccc1Oc1ccc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)cn1 223917398 OPWTXWMNJXLWIP-UHFFFAOYSA-N 465.962 6.283 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)cc1 223922806 JDXWJNJZGNFVHT-UHFFFAOYSA-N 472.566 5.024 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223955182 DQYUEGNAVHPBFE-LJQANCHMSA-N 483.439 6.069 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1C 223963255 QINWJBUWHFHMHW-SFHVURJKSA-N 477.432 5.465 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 223966088 YWQGSFRERQBPPC-RPBOFIJWSA-N 488.016 5.661 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 223978142 QSJCVRCXJBQHLM-MRXNPFEDSA-N 465.446 5.562 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)c(C)n(-c2cccc(Cl)c2)c1C 224155192 RHLYSOHOHUPCPO-FTJBHMTQSA-N 473.045 6.628 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)c1 224254299 NSJCJMBSJREJMI-DQEYMECFSA-N 468.582 5.144 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224314109 LKBGFMZBOZUSBT-QHCPKHFHSA-N 477.432 5.547 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224396006 CDMMYYOVHMUILF-RPWUZVMVSA-N 461.587 6.450 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 224490182 IFYNVSLLQYTTMR-OAQYLSRUSA-N 464.631 5.445 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 224515504 PYEQCQLDQAHLRP-DEOSSOPVSA-N 491.459 6.019 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224602329 WLNCDCXLQRSENY-QHCPKHFHSA-N 477.432 5.411 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cc(C)n(C)c3C)cc2)cc1 224735374 IPLKKWXVTDJIFO-RRPNLBNLSA-N 484.625 6.015 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224861272 FWHBWKSWOSSVSF-SSEXGKCCSA-N 498.667 5.635 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 224867571 SSPVLWGZFCXAKX-INIZCTEOSA-N 497.850 5.892 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 224877530 IUHHJNGORXCGKJ-QGZVFWFLSA-N 479.473 5.952 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 224907374 NQJIMAFBCPJVSU-HHHXNRCGSA-N 460.618 5.361 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1 225059577 WTVRJXCLZAXPRA-MHZLTWQESA-N 464.650 5.754 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 225137512 CTBDNKPIFMTZFS-OAHLLOKOSA-N 471.812 5.359 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 225141461 WZSOWFGTZXDADJ-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB COC(=O)c1cc2cc(NC(=S)NCCCNc3ccnc4cc(Cl)ccc34)ccc2s1 225231402 ROJZGCXTVHMKJW-UHFFFAOYSA-N 485.034 5.678 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1 225326156 YJJXRVMHXGTKAV-AREMUKBSSA-N 482.690 5.493 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 225332711 HXLRUOSZYRBREL-JOCHJYFZSA-N 479.448 5.829 0 40 JKAB O=C(c1ccc(NC(=S)NCCSCc2c(Cl)cccc2Cl)cc1)N1CCCCC1 225366272 POKYYDDAEQAOOP-UHFFFAOYSA-N 482.502 5.839 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225607891 AOMLUXRJXUHWLE-VGOFRKELSA-N 465.034 5.434 0 40 JKAB CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCCN2CCCC[C@@H]2C)cc1 225742645 RNOBHPGEUOBCDL-DEOSSOPVSA-N 460.703 6.526 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1C 225745435 CGWZQMRJXAVXGV-HHHXNRCGSA-N 472.629 5.095 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3cc(C)ccc3C)cc2c1)S(=O)(=O)c1ccc(OC)cc1 225856997 UEWCDGQQVDMRRY-UHFFFAOYSA-N 494.638 5.994 0 40 JKAB CC1CCN(c2cc(N3CCCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)CC1 225970669 GJXCAHMSWOLYFT-UHFFFAOYSA-N 492.737 5.502 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)C1 225975818 GIIMYNLRZGKTAR-IAGOWNOFSA-N 492.520 6.064 0 40 JKAB Cc1nc2ccc(C(=O)N3CCC(c4cccc(-c5cccc(C(F)(F)F)c5)n4)CC3)cc2[nH]1 257202430 ALTPXXUESWXREN-UHFFFAOYSA-N 464.491 5.972 0 40 JKAB CS(=O)(=O)Cc1cccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)c1 257266632 MDUVFJQDLGWQAE-UHFFFAOYSA-N 456.976 5.414 0 40 JKAB O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257269444 MPYJFSMAHSDSOQ-GOSISDBHSA-N 464.928 5.468 0 40 JKAB Cc1nc(-c2cccnc2)sc1C(=O)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257289843 QAKJWFKLYOXETG-LJQANCHMSA-N 462.550 5.251 0 40 JKAB C[C@]1(NC(=O)Cc2ccc(F)cc2)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)C1 257328772 XHBCMNCLGKTEHD-RMTZWNOUSA-N 455.932 6.329 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 260715384 NQSLPSZARGSIHM-VAMGGRTRSA-N 452.672 5.139 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccc(F)cc1 408553511 AIXNAEFBBJTQBN-XMMPIXPASA-N 457.954 6.235 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C(C)C)c(C)c2)cc1 408561267 HILZVUPMXDVNFQ-UHFFFAOYSA-N 466.603 5.554 0 40 JKAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]12 408620998 KWCJORYQYWKUGC-YPHDTHBOSA-N 462.332 5.133 0 40 JKAB CCc1nc(S/C(=C\c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C(=O)O)n[nH]1 408633547 ZYECURSHFANJPJ-YVLHZVERSA-N 450.347 5.471 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4cccs4)CC3=O)cc2)c1 408637426 KHEJZFVQDUIIGX-IBGZPJMESA-N 477.582 5.751 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)cc1 408638570 SBQYGIJFSXVOQJ-ZJSXRUAMSA-N 493.559 6.108 0 40 JKAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 408644524 GJRLYJLUUGTMPF-LLVKDONJSA-N 475.166 5.268 0 40 JKAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)cc1 408644539 GOCXAHBZSAMLCJ-UHFFFAOYSA-N 498.988 5.400 0 40 JKAB COc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)c1 408645393 KKBWZKFTWWJABY-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1C(F)(F)F)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408670054 XVHMHXMZYJLCQA-CSKPTYFESA-N 488.292 5.803 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(OCc5ccccc5)cc4)c3)C(=O)[C@H]2C1 408684901 PTZIIBJSXJRWKR-FTJBHMTQSA-N 466.537 5.364 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 408694747 MEJSWPFHTLNHKC-UHFFFAOYSA-N 478.492 5.546 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c(C)c1 408694813 IAMQBIWGUVDDRQ-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB Cc1cccc(C)c1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2cccc(Cl)c2C)n1 408697278 IKPYGNJTZBWCAM-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(Cl)cc2)c(C)c1 408699684 YNSWUKDHGABUQF-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(O)c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1 408749858 JQBHDFQVXJWVBT-UHFFFAOYSA-N 454.960 6.193 0 40 JKAB COc1ccc(CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)cc3s2)cc1 408750200 LLNNOSIPBVVBQI-ROUUACIJSA-N 456.589 5.427 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc(OC)c1OC 408818553 XEGYCYSTFZTBNZ-PUSCBPJZSA-N 467.611 5.766 0 40 JKAB COc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1 408838475 FQNOYWZQTNSIEE-KGENOOAVSA-N 492.325 5.330 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O 408918231 HULKQMKAOGCEQA-NFJKTXFASA-N 478.773 5.552 0 40 JKAB CC(=O)O[C@H](C(=O)N1c2ccc(C)cc2-c2c(ssc2=S)C1(C)C)C1=CC=CCC1 408977935 ZSGBAEYBLXIXEO-IBGZPJMESA-N 457.642 6.304 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2cccc(C)c2)N[C@@H]1c1cccc(Cl)c1Cl 408990512 NMLMDOVOBIJWNW-OAQYLSRUSA-N 492.428 5.511 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)Cc2ccccc2F)cc1 409058129 IIYBVVABFVURML-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 409084689 VZJPHJKPUYCSFZ-NFFAYCCRSA-N 463.533 5.127 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(Cl)cc1 409102830 UIXMYELFCUCSHD-LPYMAVHISA-N 480.923 5.550 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccccc1 409110176 SZYMROFXYJTRHA-UHFFFAOYSA-N 473.354 6.189 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Br)ccc1OCc1cccc2ccccc12 409112776 CZTYHFZUHXLTPC-UHFFFAOYSA-N 466.806 7.755 0 40 JKAB Cc1cccc(COc2ccc([C@@H](c3c[nH]c4ccccc34)C3C(=O)OC(C)(C)OC3=O)cc2)c1 409114802 LFFODOHWNHAUFH-VWLOTQADSA-N 469.537 5.640 0 40 JKAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)O[C@H](C(=O)c1ccc(C)cc1)c1ccccc1 409176526 QDQVOZVNLHNTTI-DEOSSOPVSA-N 451.906 5.396 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(C)=O)cc4)o3)C2=O)cc1 409177518 GKNGLAUCQRYALX-OEAKJJBVSA-N 474.538 5.387 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)c1 409180789 VSDVDLUCLNCHSD-MFKUBSTISA-N 486.593 5.866 0 40 JKAB CCC(=O)Nc1cc(OC)c(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccccc2)cc1Cl 409182623 NLWDIMFUKVCGDV-XMMPIXPASA-N 451.906 5.478 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C1=O 409222562 BVTRXFUBNGXTES-LICLKQGHSA-N 456.778 6.672 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(Br)c(Cl)c2)n1C 409361822 FEVMQRDDJRNFPA-UHFFFAOYSA-N 495.830 5.158 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 409368107 ROVZQMCABXGWQW-DEOSSOPVSA-N 497.378 5.901 0 40 JKAB COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCn3cc(Cl)cn3)cc2)CC1 585280452 NVVRPUPECQFZAD-UHFFFAOYSA-N 490.431 5.329 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)cc1Cl 649345 XMIJWUCKRFPPAL-UHFFFAOYSA-N 452.967 5.240 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)cc1 856119 LLHDBDAUDUKTAL-UHFFFAOYSA-N 450.325 6.419 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1 906872 KUQJRRCRZLFSHA-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 922412 NWGLPSKOKULOGV-XMMPIXPASA-N 452.645 5.884 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 922424 FLCYEARGISOZJA-HSZRJFAPSA-N 456.608 5.715 0 40 JKAB Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3ccc(I)cc3)sc2n1 1030292 KOOGOJUONBVNDQ-UHFFFAOYSA-N 477.249 5.063 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1F 1333714 ACSFGUYCEMBAKS-HSZRJFAPSA-N 456.608 5.633 0 40 JKAB COc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)Nc2ccc(F)cc2)cc1OC 1353277 MYHPAMMVGLZDPG-UHFFFAOYSA-N 489.547 5.270 0 40 JKAB COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1353290 KFCQWXDCCKVGDC-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB COc1ccc(Oc2coc3cc(OCc4c(Cl)ccc(Cl)c4Cl)ccc3c2=O)cc1 1770107 JPSCFGYPYGWZMW-UHFFFAOYSA-N 477.727 7.133 0 40 JKAB Clc1ccc(-c2nc(Nc3ccc(OCc4ccccc4Cl)cc3)c3ccccc3n2)cc1 1798361 VRQRYRMSEQEUGE-UHFFFAOYSA-N 472.375 7.926 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCc1ccccc1F 2124722 MAAXSIHFIQKXBU-UHFFFAOYSA-N 470.953 5.911 0 40 JKAB CCOC(=O)C1=NN(c2ccc(OCC)cc2)C2=NC(c3ccccc3)=C[C@H](c3ccccc3)N12 2181141 IMHXXZBQTCMOLV-RUZDIDTESA-N 466.541 5.236 0 40 JKAB CCOC(=O)c1c(C)n(C)c2c1cc(OC(=O)c1ccc(-c3ccccc3)cc1)c1ccccc12 2205709 ISZBNVWBCJBKTO-UHFFFAOYSA-N 463.533 6.703 0 40 JKAB Cn1c(SCc2ccccc2Cl)nnc1-c1cccc(NC(=O)/C=C/c2ccccc2)c1 2326182 WHNBMHQRCPSMGC-CCEZHUSRSA-N 460.990 6.080 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2ccc(C)cc2Br)cc1 2337159 MSEIZVNORYJPJP-UHFFFAOYSA-N 465.347 5.222 0 40 JKAB CCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(C)cc3C)c3ccccc23)cc1 2354467 YAQJINUCQPBCHP-UHFFFAOYSA-N 454.574 5.904 0 40 JKAB CN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1 2362423 LEWTUXVHNKDUEH-HSZRJFAPSA-N 475.614 5.107 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)cc1 2431346 OFRJXSPAYJARSB-UHFFFAOYSA-N 487.629 5.520 0 40 JKAB CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3cccc4ccccc34)cc2oc1=O 2437934 UNKFXTGXZOBDSB-UHFFFAOYSA-N 450.918 5.983 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nnc2-c2ccccc2Cl)cc1 2447715 GODLTGWRSPOTRX-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB COc1cccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2cccc(C)c2O3)c1 2693922 NVWSGDHFPKKTDO-UHFFFAOYSA-N 483.593 6.196 0 40 JKAB C[C@@H]1C[C@H](Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)CC(C)(C)C1 2715036 DXEFNPCYGZGXET-NQIIRXRSSA-N 489.461 7.477 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5F)CC4)ncnc32)cc1 2715158 ILXMGQZZFNUGMM-UHFFFAOYSA-N 479.559 5.562 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2751544 IUMYJOZTNVJFPB-UHFFFAOYSA-N 472.169 7.223 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1c2ccccc2Oc2ccccc21 2767415 UUVJWPYLEJXZOR-UHFFFAOYSA-N 453.350 6.993 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccccc3c(=O)n2Nc2ccc(Cl)nn2)cc1 2971853 MXRPASZCVWTKGX-UHFFFAOYSA-N 451.983 5.305 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4cccc5ccccc45)ccc3o2)cc1Br 3210755 TUFVDFYIDOYVBV-UHFFFAOYSA-N 473.326 6.671 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(C)cc3)cc12 3232638 TUWSVHJMGUFDNF-UHFFFAOYSA-N 463.511 5.647 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)Nc1ccc(F)c(Cl)c1 3291497 AQDIKXZWZNWPCM-UHFFFAOYSA-N 485.993 5.459 0 40 JKAB CCc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)cc1 3292632 OKHSDJPOXLFIKE-UHFFFAOYSA-N 474.651 5.923 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)NCCc1ccc(Cl)cc1Cl 3293757 XIOOCSIWVNEZNF-UHFFFAOYSA-N 494.378 5.362 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CSc4nnc(-c5ccco5)n4Cc4ccccc4)[nH]c(=O)c23)C1 3332873 ZRCCAUXHSXIKRG-OAHLLOKOSA-N 489.626 5.302 0 40 JKAB Cc1cc(Cl)ccc1OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 3408707 NAHAYZIPIKGSCV-UHFFFAOYSA-N 496.334 5.327 0 40 JKAB Oc1ccc(-c2csc(-n3nc(-c4ccc(Br)cc4)cc3C(F)(F)F)n2)cc1 3766611 XENJZRPPWWEGTJ-UHFFFAOYSA-N 466.282 6.150 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1Cl 4121930 LQGSQVWWXDOSKA-UHFFFAOYSA-N 474.413 5.578 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1 4122496 CEOPLAUMWOFYAT-UHFFFAOYSA-N 460.559 5.360 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccccc3C(=O)OC)C3CCCCC3)cc2c1 6090225 ADHFVTVAOPRXDG-UHFFFAOYSA-N 493.629 5.245 0 40 JKAB CCc1ccc2nc(-c3cccc(C)c3)nc(SCC(=O)Nc3cccc(C(C)=O)c3)c2c1 6844302 KYCOAUKCRMLGTF-UHFFFAOYSA-N 455.583 6.101 0 40 JKAB CCCCCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N\c1ccccc1 8440428 PAOSEGGVIUBLLK-IZHYLOQSSA-N 457.665 5.670 0 40 JKAB O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1 8584791 QJZDBONLGVPBJR-UHFFFAOYSA-N 486.400 5.798 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc54)sc3c2)cc1 8673712 JHOXQDPOERBUQE-UHFFFAOYSA-N 489.622 5.304 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21 8710285 HHUCMJLSUVTCKZ-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(Cc2ccco2)C2=CCCCC2)nnc1-c1cccnc1 8745913 QUONCYONQZEXMU-UHFFFAOYSA-N 485.613 5.810 0 40 JKAB CC[C@@H](C)NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=O 8789960 ZZCCEZNRXCPJOI-NREPNLDQSA-N 492.579 5.179 0 40 JKAB biogenic O=C(COc1ccccc1)NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 8835472 CIZXHFXCHNLEPK-UHFFFAOYSA-N 479.561 6.054 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)c(C)c1 8870280 RUIZNTSPGQMZDF-UHFFFAOYSA-N 493.562 5.562 0 40 JKAB Cc1c(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cccc1-c1nc2ccccc2o1 8899651 GTPATJWJLFVXDF-SDNWHVSQSA-N 489.358 8.022 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc5ccccc5cc4OC)cc3n2)c(C)c1 8900418 MGMBOAFUUGQMHJ-UHFFFAOYSA-N 493.611 6.298 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4cccc(C)c4)N3C2=O)cc1 8918521 YJOGZWYTQBWFNM-AZGAKELHSA-N 451.526 5.358 0 40 JKAB biogenic CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccccc4Cl)cc2)N3)C1 8928002 VWUQGFORYBLXAR-NRFANRHFSA-N 467.978 5.428 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1CCNc1cccc2ccccc12 9113751 RSOLEUUTFJXRBL-UHFFFAOYSA-N 460.364 6.636 0 40 JKAB O=C(c1ccc(Br)cc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccco1 9216195 PVYKKSXDBRIQHE-SFHVURJKSA-N 474.152 5.796 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1cccnc1 9221141 MKNZTSXSLDTEQG-AUSIDOKSSA-N 469.614 5.312 0 40 JKAB Clc1ccc2nc(N3N=C(c4cccs4)C[C@H]3c3ccco3)nc(-c3ccccc3)c2c1 9237530 KHRPFTXXHGHQHD-NRFANRHFSA-N 456.958 6.960 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238339 LPSAHYXEQRVICP-NHCUHLMSSA-N 479.968 5.444 0 40 JKAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N1N=C(c2cccs2)C[C@H]1c1ccco1 9257055 AYSCXJAPCAINFO-KRWDZBQOSA-N 499.618 5.414 0 40 JKAB CC[C@@](C)(CC(=O)NCC[C@@H](c1ccc(OC(C)C)cc1)c1ccccc1OC)c1ccccc1 9424405 QEQCODGCONSALT-DHIFEGFHSA-N 473.657 6.879 0 40 JKAB CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCc1nnc(-c2ccccc2)o1 9466366 DOSBBXRPRQZMHC-UHFFFAOYSA-N 459.527 5.727 0 40 JKAB Cc1ccc(NC(=O)[C@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)c(C)c1 9482995 AKIGDDHCLBBMMU-NRFANRHFSA-N 486.015 6.320 0 40 JKAB COc1cc(CN(C)C(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)ccc1OCc1ccccc1 9515430 JYQMETLOACPBFU-UHFFFAOYSA-N 484.552 5.700 0 40 JKAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc(-c3ccc(OC)cc3)n2[C@H]2CCCC[C@H]2C)cc1 9545618 UOSUDXMMOFGHCJ-IMWIBFENSA-N 494.661 5.511 0 40 JKAB Cc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)n2)cc1 9548706 URWRHVXOPRUIBK-GFCCVEGCSA-N 457.531 5.301 0 40 JKAB CCN(C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)c1ccc(F)cc1 9588088 LLSOHKKHSNAHQR-UHFFFAOYSA-N 490.585 6.298 0 40 JKAB Cc1cc(C)c(Cn2c(=O)n(CCCCCC(=O)Nc3ccccc3)c(=O)c3sccc32)c(C)c1 9598775 OOBIZXFTULGQQF-UHFFFAOYSA-N 489.641 5.397 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cc(C)nn3-c3ccccc3)n2Cc2ccco2)c1 9634556 GFVTUNLNIGDODZ-UHFFFAOYSA-N 484.585 5.120 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@H]3CCCC[C@H]3C)nnc2-c2ccccc2OC)cc1 9669796 ZSASFJUBVOHTJP-GCJKJVERSA-N 480.634 5.129 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)N[C@@H](C)c2cccs2)nnc1-c1cccnc1 9671166 PPVWHUNXTCUPHU-KRWDZBQOSA-N 463.632 5.484 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cs1 9765011 YVCHTHWWMCFHSK-KQDNUWKFSA-N 488.638 5.857 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1 9866258 KYOZAARLKJPRRH-UHFFFAOYSA-N 485.565 5.183 0 40 JKAB O=C(CSc1nncn1-c1ccccc1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 9882704 LBUSVHZCNZMVPU-UHFFFAOYSA-N 497.502 5.269 0 40 JKAB CN(CC(=O)Nc1cccnc1Cl)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 9963495 BEDDLEDVOMGFGJ-UHFFFAOYSA-N 466.372 5.312 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 10039343 PKTPBGMPGJJMKZ-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2)cc1 10111840 VSVIYKOYSIXNLH-OAQYLSRUSA-N 464.631 5.365 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)COc4ccc(C)cc4C)ccc3o2)cc(OC)c1OC 10120274 LHNHFMXXUQHBBH-UHFFFAOYSA-N 462.502 5.155 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 10128357 OMTLPTGMFNJNKC-OAQYLSRUSA-N 497.831 5.484 0 40 JKAB CC(C)N(C(=O)CSc1nnc(COc2ccc(F)cc2)o1)c1ccc(Nc2ccccc2)cc1 11195497 UEVCXIRIDDVIPW-UHFFFAOYSA-N 492.576 6.065 0 40 JKAB CCOC(=O)c1c(C)n(CCc2ccccc2)c2ccc(OCC(=O)N(CC)C3CCCCC3)cc12 12311328 QACGIMLUETZFCV-UHFFFAOYSA-N 490.644 5.929 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1cc2ccc(O)cc2o/c1=N\Nc1ccc(Cl)cc1 12465475 AKHSMDCSJVCUBJ-SLMZUGIISA-N 474.731 6.279 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)Cc1c[nH]c2ccccc12)C1CCCC1 12475796 XBTJTQPTYKKNQO-SANMLTNESA-N 463.647 5.733 0 40 JKAB CC(=O)c1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1 12492239 IYUXOPWZPJTULG-HXUWFJFHSA-N 466.525 5.345 0 40 JKAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc2c(c1)Nc1ccccc1S2 12522816 UPCUGYNUPTXDKJ-SZMVWBNQSA-N 450.560 5.064 0 40 JKAB CCCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1OCCC 12551794 YSQGDNRXFMJHEZ-XMMPIXPASA-N 460.574 5.244 0 40 JKAB O=C(Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)C1CCCCC1 12624275 VKTFXJASAHBIIA-UHFFFAOYSA-N 462.015 5.260 0 40 JKAB CCCN(CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC)Cc1nnc(-c2ccco2)o1 12764841 BYSNMNQEIOAPDT-UHFFFAOYSA-N 494.573 5.086 0 40 JKAB C[C@H]1CCN(C(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)c2ccccc2S1 13037894 RIMGURKZMLRZIV-VIFPVBQESA-N 480.200 5.770 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1 13062003 MCBFPZJIBRLABJ-ACRUOGEOSA-N 480.605 5.162 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 13064268 FJYRZPNMYSIZMX-VWLOTQADSA-N 478.641 5.314 0 40 JKAB CCOc1ccc(CN(C)Cn2nc(-c3cccnc3)n(-c3ccccc3OCC)c2=S)cc1 13073730 ARYQXBVNNGEOFU-UHFFFAOYSA-N 475.618 5.352 0 40 JKAB COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)o1 13117001 QNURZBOWDQLSAZ-UHFFFAOYSA-N 466.584 5.057 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)o1 13117381 NPLMLSNTGZPQCE-QGZVFWFLSA-N 455.555 5.807 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NC[C@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12 13126566 VUOHRESJMIQVSS-POURPWNDSA-N 492.623 5.446 0 40 JKAB CCCCOc1c(Cl)cc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)cc1OCC 13129490 XIXNZXDRXPERQW-UHFFFAOYSA-N 475.010 6.610 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)sc2c1CC[C@H](C)C2 13141732 GVMIUGYKYFMRNH-NSHDSACASA-N 464.012 5.310 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 13498543 KWRKJZOZWOCHBD-NDEPHWFRSA-N 492.627 5.271 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)cc1C 13676951 LZRKVGGBHGWXSD-UHFFFAOYSA-N 499.441 5.353 0 40 JKAB O=C(c1ccccc1CCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13688345 CBAKXJMEHIFWGM-UHFFFAOYSA-N 460.621 6.019 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(CSc2ccccc2)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716435 PQUTYXMNPCOIID-SANMLTNESA-N 496.698 6.087 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1cccc(Br)c1 13759576 VPUQDMIIANHJIA-QHAWAJNXSA-N 483.749 5.154 0 40 JKAB O=[P@](CC[P@@](=O)(Oc1ccccc1)c1ccccc1)(Oc1ccccc1)c1ccccc1 13800694 KVFUGZVJMQVLTI-ROJLCIKYSA-N 462.422 6.352 0 40 JKAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 13845174 LVDNHLCONGZFDM-UHFFFAOYSA-N 495.630 5.048 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)c1C 14126249 ZAIUKAORMBDFAJ-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)sc2c1CCCC2 14154865 DGSQWDUDOQXVMZ-UHFFFAOYSA-N 498.626 5.165 0 40 JKAB CCCCc1ccc(NC2=C[C@@H](c3ccc(Cl)cc3)N(c3ccc(CCCC)cc3)C2=O)cc1 15304734 OCCSBXJLHLLLHX-LJAQVGFWSA-N 473.060 8.109 0 40 JKAB Cc1cc(NC(=O)c2ccc(=O)n(Cc3ccc(C(F)(F)F)cc3)c2)ccc1Br 15883285 IVOCMDHBWGNAGC-UHFFFAOYSA-N 465.269 5.239 0 40 JKAB C[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1 15947601 VQLLWOCKPOYQRC-LMKMVOKYSA-N 468.578 6.674 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)cc2)cc1 16293394 LXKCBZJJMFSHDZ-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB Cc1cc2nc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3)oc2cc1C 16346652 QXSLTNBKQLCNTN-ACCUITESSA-N 482.967 7.985 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@@H](C3=C(c3ccc(F)cc3)c3ccc(F)cc3)[C@H]2C(=O)N1c1cc(F)cc(F)c1 16400575 AQTLSYSIEVDHAD-USXZWKKNSA-N 475.441 5.667 0 40 JKAB CCOc1cc(CNCc2ccccc2Cl)cc(Br)c1OCc1ccc(F)cc1 16688505 HGIRESSALWGCKU-UHFFFAOYSA-N 478.789 6.509 0 40 JKAB CCOc1cc(CNCc2ccccn2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16688588 FEILSOMMRRLOAA-UHFFFAOYSA-N 451.781 6.309 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(Cl)c2)c1 16751739 LOQHVPVXWKEISU-NRFANRHFSA-N 452.293 5.858 0 40 JKAB COc1cccc(NC(=O)Cn2nc(CSc3ccccc3)n(-c3ccccc3)c2=S)c1 16769473 ZIJQUXRNGLTAON-UHFFFAOYSA-N 462.600 5.343 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3cc(C)cc(C)c3)CC2=O)cc1 16903480 XPQGIVPTZCVPMS-NOZRDPDXSA-N 483.612 5.176 0 40 JKAB Cc1ccc(C)c(OC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](c5ccccc5)CC[C@H]4C3=O)c2)c1 18244878 KDBBYZBFWJMNPC-SDUSCBPUSA-N 453.538 5.596 0 40 JKAB CC1(C)C[C@H](NC(=O)Nc2cc(F)ccc2F)C[C@](C)(CNC(=O)Nc2cc(F)ccc2F)C1 19075190 XZCPTCLHKJVFBN-FYSMJZIKSA-N 480.506 5.771 0 40 JKAB FC(F)(F)c1cc(-c2ccccc2)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 19894404 BQMHNUBFMBBNLJ-UHFFFAOYSA-N 474.530 6.074 0 40 JKAB CC1=C(C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H](c2ccccc2Cl)n2c(nc3ccccc32)N1 19920711 DERMPHGBXHAHBR-HHHXNRCGSA-N 498.030 5.323 0 40 JKAB COc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1-c1ccc(CO)o1 20139845 MPUADLJILYSULK-UHFFFAOYSA-N 468.303 5.722 0 40 JKAB COC(=O)C[C@@H](N[C@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1)c1cccc(F)c1 20169513 KTRKOSWQQIFAEN-ILBGXUMGSA-N 466.940 5.070 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 21306236 ZAGMSPVHCRBVOR-JOCHJYFZSA-N 493.412 5.899 0 40 JKAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)ccc3o2)c1 21579576 MAEUVEYCVDNZNL-UHFFFAOYSA-N 472.353 5.937 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2cc(Cl)cc(Cl)c2)cc1 22277018 CKJZKTQZRHWYIO-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccc(Cl)cc4)cc3)nc2c1 22752790 VYSWBLGGIFQBMK-MRXNPFEDSA-N 494.016 6.554 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)N(C)Cc2cccc(F)c2)n1-c1ccc(C)cc1 23200203 XXHQXCZEFYELIJ-LJQANCHMSA-N 490.604 5.530 0 40 JKAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N[C@H](c1ccccc1)c1cc2ccccc2o1 23990294 GEGYOLNAAWTGRS-LADGPHEKSA-N 496.510 6.160 0 40 JKAB CN(Cc1ccccc1C(F)(F)F)C(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1 24993629 YOMPYKROUVIOCF-JOCHJYFZSA-N 474.910 5.879 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2cc(C)ccc2C)cc1 28247835 QCQOUEDKOPPLAW-UHFFFAOYSA-N 486.597 5.397 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc(OC)c(Cl)c2)c1=O 28538971 WWRFNXRYEGJVKW-UHFFFAOYSA-N 481.803 5.119 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccccc2I)cc1OCc1ccccc1 34910325 AGNKNGWSXPTSSK-UHFFFAOYSA-N 493.728 5.785 0 40 JKAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)Cc1cccs1 48299269 HSYLLWIHTIPPRQ-INIZCTEOSA-N 493.050 5.191 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)c1 67216605 PCYWIKHSDHSIND-UHFFFAOYSA-N 469.975 5.034 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cc(F)ccc3Cl)nc3ccsc3c2=O)c1C 67217305 ALJPKCYRNRMLPC-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB COc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3ccccc3c2=O)c(OC)c1 67258919 LVKYWJPWTVCYRC-UHFFFAOYSA-N 456.926 5.488 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2cc3cc(OC)ccc3o2)sc2c1CC[C@@H](CC)C2 67339626 WRZVMMYGPGSSBQ-KUCQQTCKSA-N 453.560 5.846 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2cc(C)on2)cc1 71328083 LRBIOGFHKXJZLL-UHFFFAOYSA-N 454.596 5.395 0 40 JKAB CCOC(=O)c1sc(N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)nc1C 89984813 WYHFCMBYQZTXLQ-FFXFNPEDSA-N 457.599 6.429 0 40 JKAB CN1C/C(=C/c2ccc(Oc3cc(F)cc(F)c3)cc2)c2nc3ccccc3c(C(=O)O)c2C1 95956128 CWTUIEDVORRTDG-YVLHZVERSA-N 458.464 5.990 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2c[nH]nc2-c2ccc(Cl)cc2)S1 96116606 IWJRWEXSYILGGN-BEFAXECRSA-N 457.987 5.236 0 40 JKAB CC(=O)N(c1nc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cs1)c1ccccc1F 96935618 XYMASISFWCQZRV-DEDYPNTBSA-N 463.534 5.609 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(C(C)(C)C)cc2)cc1 102680371 ZWULDDKRWAEOCZ-AHWVRZQESA-N 475.430 7.297 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc(C(F)(F)F)c3)C2=O)c(C)c1 102765151 PZQIEIGSQXECJF-RJGXRXQPSA-N 466.459 5.373 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1Cl 214608812 JBFSIFFXBRTFJB-MFKUBSTISA-N 494.012 6.863 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1 223124061 UVWZJEIEUIKINW-BJKOFHAPSA-N 461.587 5.433 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc2ccccc12 223239357 OPLDQCKIBXJWBB-RTBURBONSA-N 497.433 5.313 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 223271602 CUFARSBRTQXRBH-DEOSSOPVSA-N 454.680 5.567 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223289201 NYXUNASBNOHRKJ-FYBSXPHGSA-N 498.711 6.472 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 223310026 WFRWYNZBPDGOGC-RLWLMLJZSA-N 479.020 5.274 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 223412040 GOZDVDITUPVAJC-SFHVURJKSA-N 465.421 5.323 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 223414621 OECUJDSOMDJWKF-IRPSRAIASA-N 470.657 5.709 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1ccc(Sc2ncccn2)nc1 224004352 ZSQRSASJFPESHZ-UHFFFAOYSA-N 470.067 5.865 0 40 JKAB COc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 224042242 IUCAFSUSLBPCHD-LJQANCHMSA-N 489.081 5.697 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c2ccccc2O1 224154654 GAHHLASFUVHDFZ-HSZRJFAPSA-N 475.460 6.404 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224194257 OSCQEZYXMURHMD-AREMUKBSSA-N 493.047 5.582 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)cc1 224321882 OTSDITOOWAVFGH-CLJLJLNGSA-N 482.609 5.453 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1ccccc1C 224379258 QCLRWZPAJHPWOI-UHFFFAOYSA-N 455.938 5.896 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)c1 224543689 VKKXAXCTHHDJAJ-XZOQPEGZSA-N 461.978 5.106 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1COc1ccc(Cl)c(C)c1 224546045 JOMIAJDQAZAXGA-UHFFFAOYSA-N 452.938 5.837 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1ccc(-c2ccccc2)cc1 224554772 HSEIGSCZBSKFBO-UHFFFAOYSA-N 492.402 7.890 0 40 JKAB O=C(NCC1=CCCCC1)C1=C(c2ccccc2)c2ccccc2N(Cc2ccccc2)S1(=O)=O 224588391 DDCQVYIYLVBCDP-UHFFFAOYSA-N 484.621 5.413 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1CSc1ccccc1 224655613 KSLOJGXKQQYOAO-UHFFFAOYSA-N 450.579 5.479 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224759123 XOOJVMSEHWPJHM-UHFFFAOYSA-N 496.482 5.072 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 224797737 XTNAJZIHMQDIDQ-QHCPKHFHSA-N 479.448 5.569 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)c(OC)c1 224799273 VYQMUTCONWKLRQ-UIOOFZCWSA-N 488.613 5.336 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccccc2)c1C 224865798 HWLQFIJEIYFSQW-UHFFFAOYSA-N 478.492 5.036 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224951834 MYDRODXHEICYGJ-UHFFFAOYSA-N 488.168 7.330 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)cc1Cl 224968013 PQGVRBDWTZAXJA-FTJBHMTQSA-N 489.044 6.328 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)c(Br)c1 225156675 ILYYBFSYABQHST-UHFFFAOYSA-N 463.397 5.547 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225207700 ZFTISSHJKPTHKT-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 225343458 NHVNNBAQQIVSSS-IRXDYDNUSA-N 451.394 5.013 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)c(C)c1 225480330 ZFQZQAZEFBQMBG-NDEPHWFRSA-N 490.619 5.378 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 225685049 CONJSIDWNDRZJB-MBSDFSHPSA-N 479.448 5.711 0 40 JKAB S=C(NCc1ccccc1Cl)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1 225938073 GJGXLJDCKRJEGR-UHFFFAOYSA-N 473.090 5.377 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 252394472 NSSLGIILDWAHKW-MPCVTRCCSA-N 475.588 6.101 0 40 JKAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@@H](Cc2cccc3ccncc23)C1 257242545 IDAUVZYFVOZULF-QFIPXVFZSA-N 470.544 5.284 0 40 JKAB Cc1cc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccc4occc24)C3)nc(C2(C)CCN(C)CC2)n1 257299893 RSCDACGOBWLPDD-GOTSBHOMSA-N 472.633 5.140 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)Nc1ccc(Cl)cc1 408580013 PNPOARRTRMIIJB-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)nc2ccccc12)Nc1ccccc1 408646386 OTOUVPFBDBWONM-UHFFFAOYSA-N 488.543 6.276 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Br)cc3)n2)c1 408697569 HYCQRLNHQQKZCU-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB O=C(NC1CCCCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408702581 BVXNQCLJCKUDOA-VWLOTQADSA-N 457.039 5.957 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCc1ccc(F)cc1 408992477 SWCHAGSBBPXOIC-UHFFFAOYSA-N 464.562 6.450 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409061648 YZIBIJFFFJCOIN-HSZRJFAPSA-N 479.650 5.081 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 409113340 FOMHXNIBACRQNH-UHFFFAOYSA-N 475.566 6.176 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Br)c1O[C@@H](C)CC 409134924 OQJDLLYVQPGVIQ-NPRIEWAGSA-N 496.467 6.642 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(I)c1OCc1cccc(F)c1 409177166 CPAMKKYFOAVAIA-UHFFFAOYSA-N 497.735 6.283 0 40 JKAB CC(C)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 409218797 KWSXIXPECQDBQK-OCKHKDLRSA-N 462.930 5.189 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 409311741 HSGZNLYQAJHLDE-UHFFFAOYSA-N 461.008 5.204 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@H](c2cccc(C(F)(F)F)c2)N1c1ccccc1 409328012 PBMWYXABBORSOD-SANMLTNESA-N 458.483 7.071 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]32)cc1 409331930 FQXWVXXHVGYTOI-ACNFANBVSA-N 493.559 5.142 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)c(C)c2)cc1 409377344 GPODHMBZMSDRGU-UHFFFAOYSA-N 452.576 5.047 0 40 JKAB COc1ccc(-c2oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3c2CC(=O)O)cc1F 524731337 TZFUFDFAUNOZIY-UHFFFAOYSA-N 460.413 5.354 0 40 JKAB biogenic C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 585264656 QUUNQTWFVFJBQX-HHHXNRCGSA-N 463.961 5.046 0 40 JKAB COc1cc(CCc2nc(-c3ccccc3OC(C)C)ccc2C(=O)O)cc(OC)c1OC 585265585 ONCDKXRJFLLYHP-UHFFFAOYSA-N 451.519 5.045 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)CCc2nnc(C(C)C)o2)Cc2ccccc21 643553286 IZZZSSKBOKOEIP-UHFFFAOYSA-N 468.642 5.498 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)CCn1ccnc1C(C)C 643582252 PNOIDPRVQLLUKZ-VWLOTQADSA-N 474.649 5.845 0 40 JKAB Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCC[C@@]2(CC1)CN(c1ccccc1)C(=O)O2 1848355682 FHMRDDFJIFELNI-RUZDIDTESA-N 451.954 5.080 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cc(F)cc(F)c3)ccc2O1 2037872596 VIXLEWRIJHOZFT-HHHXNRCGSA-N 499.941 5.210 0 40 JKAB COc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)cc1Br 826422 MWBOKPRMYKJIPY-UHFFFAOYSA-N 451.320 6.135 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865872 AXGCSSKRRNJHGZ-YPMHNXCESA-N 461.296 6.164 0 40 JKAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccccc1Br 902028 LBDBJLGKHAPBLK-UHFFFAOYSA-N 458.259 5.249 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccc(OC)cc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 1224650 SBRITGFYRAGGPK-UHFFFAOYSA-N 487.625 5.643 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3ncn12)C[C@H](C(C)(C)C)CC4 1326998 MPTAPGMUTXPPMB-OAHLLOKOSA-N 495.674 5.620 0 40 JKAB COc1ccccc1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl 1327048 LNPZOHKAZUSXRE-UHFFFAOYSA-N 475.976 6.041 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1C 1332251 XGKRZNRYNRNBKB-DEOSSOPVSA-N 476.690 5.445 0 40 JKAB COc1cc2cc(CN(C(=O)Nc3ccccc3Cl)C3CCCC3)c(=O)[nH]c2cc1OC 1335666 FNRQLTUDAKHPDN-UHFFFAOYSA-N 455.942 5.175 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2n1CC(=O)N1[C@H](C)CCC[C@H]1C 1340366 YKZXBHJKAFCSDO-WOJBJXKFSA-N 464.635 5.173 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)N(c1ccccc1)c1ccccc1 1346518 MSHKIRFPGOEENW-UHFFFAOYSA-N 471.973 5.926 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 1473333 HUSLDADFSNVHEQ-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OC[C@H](O)CN4CCC(C)CC4)ccc3c2=O)c1 1811014 WJEAZGWAJLCRMJ-GOSISDBHSA-N 491.506 5.384 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Oc1ccc(Br)cc1Br 2056229 XCRNGLVKNZJJCQ-UHFFFAOYSA-N 454.929 5.503 0 40 JKAB COc1ccc(-c2cc(=O)oc3cc(OC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)ccc23)cc1 2092155 YIVVTVXVNIIFMU-NRFANRHFSA-N 499.585 5.020 0 40 JKAB biogenic CCCCSc1nnc2c(n1)O[C@H](c1cccc(OCC)c1)N(C(C)=O)c1ccccc1-2 2094991 KSRATGVPIIKWMN-HSZRJFAPSA-N 450.564 5.274 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)N1CNc1ccc(F)cc1 2120229 XSJXEJHNFJBMCZ-XKZIYDEJSA-N 468.937 6.164 0 40 JKAB COc1cccc([C@@H]2N(c3ccccc3)N=C(C(C)=O)N2c2ccccc2)c1OCc1ccccc1 2137925 MYWBVRXMFHONNW-PMERELPUSA-N 477.564 6.202 0 40 JKAB O=C(C[C@H](C(=O)c1ccccc1)c1c(-c2ccccc2)cn2c1sc1ccccc12)c1ccccc1 2184593 VRQBTDXNACOZFZ-VWLOTQADSA-N 485.608 8.061 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 2195926 DMKVYYJHINVJPO-QFIPXVFZSA-N 488.952 6.205 0 40 JKAB CCn1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(-c2cccs2)c(=O)c2ccccc21 2230088 NKOBRVHZTRDNQH-UHFFFAOYSA-N 464.543 5.028 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)n(-c2ccc(C)cc2)c2nc3ccccc3nc12 2277579 BYOTYUHRMWOEFX-UHFFFAOYSA-N 484.943 5.965 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)CO[C@@H](C(C)C)C4)cc1 2315496 OQGXVMFSYYAVJV-LJQANCHMSA-N 482.675 5.639 0 40 JKAB COc1ccc([C@H](Nc2ccccc2)[P@@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)cc1 2373969 LFBBNQVVNHIPFV-DICHSLLOSA-N 452.535 6.148 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(OCc2ccccc2)cc1)c1ccccc1 2399040 DABVQGYAXKHFBL-UHFFFAOYSA-N 482.565 5.753 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1 2407137 PSYDJURBTVWDEY-GOSISDBHSA-N 459.594 5.214 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2c(C)cc(C)cc2Cl)cc1 2410387 LSTIHTXNVPRCHY-UHFFFAOYSA-N 477.004 6.592 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@H]3c2cccc(Cl)c2)cc1OC 2429910 UMUZRTRMHNZDNO-UIOOFZCWSA-N 486.959 5.470 0 40 JKAB Clc1cccc(-c2c(-c3nnnn3-c3ccccc3)cnn2-c2ccc(Cl)cc2Cl)c1 2556109 BGQCVIIOXCGHED-UHFFFAOYSA-N 467.747 6.142 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc(SC(F)F)cc4)c23)cc1 2637167 VNLPJPATEMYZGZ-UHFFFAOYSA-N 473.595 6.712 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)Nc1ccc(C(F)(F)F)cc1 2640598 HAKOFQRAJSPJKC-UHFFFAOYSA-N 490.890 6.431 0 40 JKAB CCCc1ccc(-c2cc(NS(=O)(=O)c3ccc4ccccc4c3)n(-c3ccccc3)n2)cc1 2663425 KFSGUENDGZLOLQ-UHFFFAOYSA-N 467.594 6.446 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccccc1OC)N(C(=S)Nc1ccc(C)cc1C)CC2 2717703 ZXYWDYHMNVWRQQ-HSZRJFAPSA-N 492.641 5.704 0 40 JKAB COc1ccc2cc(-c3nn(-c4ncc(C(F)(F)F)cc4Cl)cc3C)ccc2c1Br 3118824 QCIKSWQKNOQQLD-UHFFFAOYSA-N 496.714 6.839 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cc2ccccc2cc1O 3146812 URYXCOBXYANSDC-UHFFFAOYSA-N 481.335 6.365 0 40 JKAB O=C(COC(=O)c1ccccc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccs1 3166814 KFYNHROIIUVJIW-UHFFFAOYSA-N 492.556 6.255 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 3277688 JKEVVFMORLEFGP-GOSISDBHSA-N 495.714 5.682 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1ccccc1C(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 3370835 LJZOKALSPKRUTF-UHFFFAOYSA-N 489.015 6.779 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1ccccc1Cc1ccccc1)Nc1ccc(F)cc1 3437680 UKPCTIDJTIDFQM-UHFFFAOYSA-N 470.569 6.400 0 40 JKAB COc1cc(Cl)c(C)cc1-n1c(SCc2nnc(-c3cccs3)o2)nc2ccccc2c1=O 3536014 SISPNGPWHLPWTI-UHFFFAOYSA-N 497.001 5.760 0 40 JKAB Cc1ccc(C)c(CSc2nnc([C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)o2)c1 3883016 FWKVEPYSPIVFMT-QFIPXVFZSA-N 478.618 6.269 0 40 JKAB CCOC(=O)c1c(CN(CC)CC)n(-c2ccccc2)c2cc(Br)c(OC)cc12 5225583 PBKUSMINMDYJBO-UHFFFAOYSA-N 459.384 5.420 0 40 JKAB biogenic Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1 6409035 XGJMAWVIBBKKOB-XMMPIXPASA-N 460.626 5.074 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)C(c1ccccc1)c1ccccc1 8385803 IYZHOMADDIIRAQ-UHFFFAOYSA-N 498.995 6.188 0 40 JKAB O=C1N/C(=C\c2ccc(Sc3ccc(Cl)cc3)s2)C(=O)N1Cc1ccccc1Cl 8396161 YLKJFZFBDNAWAP-WQRHYEAKSA-N 461.395 6.299 0 40 JKAB COC(=O)[C@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1nc2ccc(F)cc2s1)C(F)(F)F 8445401 NWYQFQLMMDMYBM-KRWDZBQOSA-N 496.269 5.016 0 40 JKAB Cc1ccc(N(C[C@H](O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccc(F)cc2)cc1 8590050 AYJAGPYZMHVWFE-HSZRJFAPSA-N 488.584 5.498 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1cc(=O)c2cc(Cl)ccc2o1 8612228 NPDMDYKYWZEQEA-UHFFFAOYSA-N 482.945 5.162 0 40 JKAB COc1ccc(CNC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1OC 8725290 WFLWZAUSIUSFLH-UHFFFAOYSA-N 471.629 5.292 0 40 JKAB Cc1cccc(C)c1OCCn1c([C@@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21 8754842 WRUUFBLJAATDAN-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB CC1(C)C[C@@H]([C@@H](CCNC(=O)C[C@@H](c2ccccc2)c2ccc(F)cc2)c2ccccc2)CCO1 8767080 WVVSVXGHCWACJI-ZXRKZBAXSA-N 473.632 6.843 0 40 JKAB COc1cc([C@@H](Nc2ccccc2)P(=O)(OCC(C)C)OCC(C)C)cc(OC)c1OC 8817034 XQQLHEFOZNIGKT-DEOSSOPVSA-N 465.527 6.361 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(Cl)cc3)CC2=O)cc1 8871429 GFPWNBLFBMTTIS-GOSISDBHSA-N 461.949 5.298 0 40 JKAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N[C@@H]2C[C@H](C)CC(C)(C)C2)s1 8912482 QLNFOAMBTLNGAL-DLBZAZTESA-N 484.709 5.095 0 40 JKAB Cc1sc2nc(SCC(=O)N[C@H](C)CCc3ccccc3)[nH]c(=O)c2c1-c1ccc(F)cc1 8939040 UEUIEQAUAAURQV-OAHLLOKOSA-N 481.618 5.329 0 40 JKAB O=C1c2ccccc2[C@H](OC2CCN(Cc3ccccc3)CC2)N1CCc1ccc(Cl)cc1 8983442 OQLWLGQLDPYKJK-NDEPHWFRSA-N 461.005 5.718 0 40 JKAB COc1ccc([C@@H](CCNC(=O)C[C@@]2(c3ccc(Cl)cc3)CCOC(C)(C)C2)C(C)C)cc1 9034079 YJBBJEJNSXJJKI-LSYYVWMOSA-N 472.069 6.512 0 40 JKAB biogenic CCCCNC(=O)[C@@H](C)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12 9095132 PHJJEFQOMLCZSY-NGOKVRLYSA-N 465.597 5.993 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3Cl)nc(SCc3ccc(Cl)cc3)c1C2 9116338 PTDPQJXNUSSIKS-UHFFFAOYSA-N 496.419 6.635 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1cccc(F)c1 9119031 KCYDKVNMYQWGRX-UHFFFAOYSA-N 482.552 5.007 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(Cc4ccccc4Cl)c3C)o2)cc1OC 9119315 HKXRDUYTPIVQCR-UHFFFAOYSA-N 498.004 5.849 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc(Br)c1OC 9120241 SWSHROFJAAUNJB-UHFFFAOYSA-N 450.663 5.364 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)n[nH]c1-c1ccc(OCc2ccccc2F)cc1O 9130639 HOYCJGFNFKEGTA-UHFFFAOYSA-N 458.411 6.195 0 40 JKAB S=C1N[C@H](c2ccc(Cl)c(Cl)c2)N2C(=S)N[C@H](c3ccc(Cl)c(Cl)c3)N12 9236511 FDAXIIYQUQQIAI-KBPBESRZSA-N 464.230 5.293 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3cccnc3)N3N=CNC3=N1)[C@@H](c1cccc(Br)c1)O2 9293585 WAQHJCRIIYPWHE-FCHUYYIVSA-N 492.764 5.302 0 40 JKAB CN(Cc1ccc2ccccc2c1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 9337279 ZFJVAFWMXJQNOM-DEOSSOPVSA-N 490.604 5.167 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1OC 9344400 NJJKQFBRHBCMHH-IZLXSDGUSA-N 496.567 5.215 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1CCc1ccccc1 9355448 VXZLNFMEPKFGKE-GDLZYMKVSA-N 462.980 7.276 0 40 JKAB Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1 9377165 UKMRPSYMVBYMCU-JOCHJYFZSA-N 466.657 5.274 0 40 JKAB CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(NC(=O)C3CCCCC3)scc12 9381622 CMGUHHCROFXVPK-UHFFFAOYSA-N 493.507 5.162 0 40 JKAB O=C(COc1ccc(Cl)cc1N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 9425962 IBLKASXSZQHNFJ-UHFFFAOYSA-N 470.706 5.165 0 40 JKAB CCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(Br)cc3)c2c1 9445963 YGUDXHCAAJOEPY-UHFFFAOYSA-N 465.778 7.132 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@H](C)Oc3ccc(F)cc3)o2)c(C)n1Cc1ccco1 9464739 UGJGGAIGIORIHF-INIZCTEOSA-N 455.511 5.383 0 40 JKAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)N(C)C3CCCCC3)ccc2c1=O 9481562 FVUOSTXNBUPALX-UHFFFAOYSA-N 451.519 5.072 0 40 JKAB COCCCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1Cl 9494370 HMYCOCKFCQJTNK-CQSZACIVSA-N 465.406 5.408 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)Sc1nnc(-c3ccccc3)n1C)oc1ccccc12 9633240 QUKKFTINEYAYMB-OAHLLOKOSA-N 458.543 5.509 0 40 JKAB c1ccc(CN2CP(c3ccccc3)CN(Cc3ccccc3)CP(c3ccccc3)C2)cc1 9659313 AYHOWSOXPGUXFI-UHFFFAOYSA-N 482.548 6.449 0 40 JKAB Cc1cc(C)c(NC(=O)CCCOC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c(C)c1 9661719 OKVXIJPPWKIOSS-UHFFFAOYSA-N 474.557 5.096 0 40 JKAB Cc1c(C(=O)Nc2ccccc2)sc2nc3n(c(=O)c12)N=C(c1ccc(Cl)cc1)CS3 9969416 ICMBTWSDZNPJMY-UHFFFAOYSA-N 466.975 5.030 0 40 JKAB Cc1cccc(Cn2c3cc(=O)n(CCc4c[nH]c5ccccc45)c(C)c3c(=O)n2-c2ccccc2)c1 9972274 FUQPUNMXZOQPSS-UHFFFAOYSA-N 488.591 5.343 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CN(C)[C@H](C)C(=O)Nc1ccccc1-c1ccccc1 9991114 HEVSEOUUJUMUQT-GOSISDBHSA-N 480.406 5.322 0 40 JKAB Cc1c(Cl)cccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 10693363 QSIAOAVCDUVTMO-UHFFFAOYSA-N 475.825 5.136 0 40 JKAB CCOc1cc(C(=O)N2CCN=C2SCc2cccc(C(F)(F)F)c2)cc(OCC)c1OCC 11757725 LNGVTEJTRTVTHC-UHFFFAOYSA-N 496.551 5.647 0 40 JKAB Cc1cc(C)cc(OCCn2c([C@H]3CC(=O)N(c4c(C)cccc4C)C3)nc3ccccc32)c1 12062157 HZHLJCVBYRLOBS-QHCPKHFHSA-N 453.586 5.869 0 40 JKAB FC(F)(F)c1cccc(-n2c(-c3ccccc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)c1 12376998 IYNZTNJLCLFNOW-UHFFFAOYSA-N 479.505 8.145 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1CCN(C(=O)c1ccccc1Cl)c1ccc(F)cc1 12639622 VFRCLCBKXWQVOH-UHFFFAOYSA-N 472.903 5.575 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)cc1Cl 12649054 FWEPZABWSDJMNE-UHFFFAOYSA-N 451.979 5.672 0 40 JKAB CC1CCN([C@H](CNC(=O)COc2ccc(C3SCCCS3)cc2)c2cccs2)CC1 12756842 FSUCFKIBVDUKTL-OAQYLSRUSA-N 476.733 5.585 0 40 JKAB O=C(N[C@H](c1ccccc1)C1CC1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 12788478 JHWJISGMRNNOHQ-HXUWFJFHSA-N 491.432 5.193 0 40 JKAB Cc1nc(-c2ccco2)nc2sc(C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)c(C)c12 12858204 CMQITMCZFVGRIB-UHFFFAOYSA-N 491.598 5.267 0 40 JKAB COc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)cc1Cl 12995035 LDYKSBSOVZGMIR-MRXNPFEDSA-N 452.938 5.001 0 40 JKAB O=C(CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)NCc1cccc(C(F)(F)F)c1 13135092 LLNLGAIVDFSNGA-UHFFFAOYSA-N 499.920 5.366 0 40 JKAB O=S(=O)(c1cccc(-c2nnc(SCc3c(Cl)cccc3Cl)o2)c1)N1CCCCC1 13137433 PZQABTALEPJDPI-UHFFFAOYSA-N 484.430 5.510 0 40 JKAB CC(=O)c1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13497716 COFZUCGFZMNVMR-SANMLTNESA-N 495.044 5.980 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)Cc2cccs2)c1 13497931 HLCWUDADJGEWHA-HHHXNRCGSA-N 476.642 5.171 0 40 JKAB Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)[C@H](c2nnnn2C(C)(C)C)C(C)C)cc1 13498561 OUPKGCASZVALGV-VWLOTQADSA-N 472.637 5.286 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2csc3c2CC[C@@H](C)C3)cc1 13523793 ARCHRWMDDXCGHR-CJAUYULYSA-N 488.609 5.416 0 40 JKAB COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(C1CCCCC1)C1CCCCC1 13564607 AZPFVGPBUWZIQM-UHFFFAOYSA-N 479.596 5.852 0 40 JKAB CC(C)CCNC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584461 KPTVQNGGQYJQEZ-UHFFFAOYSA-N 465.040 5.297 0 40 JKAB O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCc1ccc(OCc2ccc(F)cc2)cc1 13671814 RMKDSJYUWONYTR-UHFFFAOYSA-N 454.350 5.331 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c1C 13673246 GYSFSQUHIUKOGH-MHZLTWQESA-N 488.609 5.241 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13683212 YCUVWRRQSJORLZ-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](CCCC)NC(=O)OCc3ccccc3)c(Cl)cc12 13752307 ALSAUQKDWNKBFA-JOCHJYFZSA-N 499.991 6.180 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2C 14018917 ZJKZYROZVCMYSV-UHFFFAOYSA-N 484.478 5.240 0 40 JKAB C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@H]12 14089747 NBGQZFQREPIKMG-ZOSLIHTFSA-N 456.711 7.090 0 40 JKAB in-vitro CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)s1 14126043 LBFMSWKWTVXBBN-UHFFFAOYSA-N 494.642 5.285 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)ccc3O)oc2c1 14270240 WMQQVLUEYXNYGI-UHFFFAOYSA-N 472.353 5.942 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2cccc(Cl)c2)o1 14276282 OAXJEDJHQAGPMA-UHFFFAOYSA-N 493.938 6.346 0 40 JKAB Cc1nn(-c2nc3ccccc3[nH]2)c2c1[C@@H](c1ccc(OCc3ccc(F)cc3)cc1)CC(=O)N2 15084797 OYHXWHPWXIEBOL-OAQYLSRUSA-N 467.504 5.249 0 40 JKAB COc1ccc(OC)c(C(=O)c2oc3ccc(NC(=O)c4ccccc4Br)cc3c2C)c1 15729541 IFVWWMWVZASDJC-UHFFFAOYSA-N 494.341 6.004 0 40 JKAB biogenic CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CN3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 16358099 CFCFEQGVQAQJKI-MHZLTWQESA-N 476.646 5.198 0 40 JKAB O=C(Nc1ccc(OC(F)F)cc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 16494832 ZBVIQPUHWLOKOX-UHFFFAOYSA-N 470.856 5.134 0 40 JKAB CCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCC)cc3)cc2)cc1 16638615 VQLZQCMVBAXHIJ-UHFFFAOYSA-N 490.596 7.263 0 40 JKAB Cc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)C[C@H]2C)cc1 16712807 GJFKUWNTKXEYDP-XMMPIXPASA-N 473.624 6.419 0 40 JKAB Cc1ccc(NCc2nn(CC(=O)c3ccc(Cl)cc3)c(=S)n2-c2ccccc2C)cc1 16769319 YJQIPMBPLQVPDS-UHFFFAOYSA-N 463.006 6.169 0 40 JKAB COC(=O)c1ccccc1NC(=O)CSc1nccn2nc(-c3cccc4ccccc34)cc12 16840651 WPDPPCSSQGKNQY-UHFFFAOYSA-N 468.538 5.067 0 40 JKAB O[C@@]1(C(F)(F)F)[C@@H]2CCCCCC2=NN1c1nc(-c2ccc(Br)cc2)cs1 16957668 JUNXAMYJJQYKDH-CXAGYDPISA-N 460.319 5.580 0 40 JKAB COc1ccc(C(=O)Oc2ccc([C@@H]3NC(=O)c4c(sc5c4CC[C@@H](C(C)(C)C)C5)N3)cc2)cc1 17086039 SQQDYUWMJZJGNC-HOYKHHGWSA-N 490.625 5.981 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 20150913 JVTVCCSZTZBIOG-IZZDOVSWSA-N 484.335 6.666 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 20454818 NKCCLIDCPGKPTD-NRFANRHFSA-N 479.385 5.590 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 20458457 FURLBGKRZFCFJK-VWLOTQADSA-N 478.545 5.576 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCC(c2noc3cc(F)ccc23)CC1 20746137 GDIMQVLMGFDENU-NDEPHWFRSA-N 499.542 6.033 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cnc2scc(-c3ccc(F)cc3)n2c1=O 20767926 XSERXKNJSTXGTM-UHFFFAOYSA-N 467.831 5.487 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 22232622 XBQBZIMWIOUBJZ-UHFFFAOYSA-N 497.375 5.116 0 40 JKAB Cc1nc(Nc2ccc(F)cc2)sc1C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 22246043 FAOBGXRVWBOVGR-UHFFFAOYSA-N 453.926 7.032 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 22430317 XOAGTVSKIJNMDC-PMERELPUSA-N 498.648 5.713 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cccc(OC)c2)cc1 22564838 YRYGOUFQAMHSEO-UHFFFAOYSA-N 458.341 6.026 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)cc2s1 22578890 VKVWFSXDHLXMBP-UHFFFAOYSA-N 467.403 5.469 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(-c2ccc(C)c(C)c2)c1-c1ccc(OC)c(OC)c1 22708410 ANJYELINYYPXFV-UHFFFAOYSA-N 472.585 6.420 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc(C)cc2Cl)cc1 22713139 QBGXHUSAIPYNHY-UHFFFAOYSA-N 476.787 6.979 0 40 JKAB Cc1cc(C)c2sc(N(CCCN3CCOCC3)C(=O)CCSc3ccccc3)nc2c1 22997816 PQOPQDCGKBERGU-UHFFFAOYSA-N 469.676 5.151 0 40 JKAB COc1ccc(OCC(=O)NC[C@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1 27742051 UDSPUYYNPUPWGQ-JOCHJYFZSA-N 479.374 5.266 0 40 JKAB COc1c(C)c(C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC)c(OC)c1OC 31872078 XCLJKAVPZDYTBX-IQWNQTLGSA-N 484.721 8.718 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1 33026363 HIDZFTMFFMAIMR-UHFFFAOYSA-N 450.951 5.593 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4ccccc4c3)ccc2Cl)c1 33397970 HFLMMFIVMGFBLG-UHFFFAOYSA-N 450.947 5.855 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(C(C)C)cc1)C(c1ccc(F)cc1)=N2 35372676 WOZVMSAGVDHMLY-UHFFFAOYSA-N 466.626 5.334 0 40 JKAB O=C(CN1CCCC1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 35377322 ZDZGQWWJMSJHCF-VLSXBJNMSA-N 468.428 6.212 0 40 JKAB Cc1cc(C(F)(F)F)nn1-c1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 36612015 RKAYAGQDRQLVPB-UHFFFAOYSA-N 470.303 6.973 0 40 JKAB O=C(c1ccc(OCCSc2ccccc2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 44844316 YFOLGDYNBXMYPW-UHFFFAOYSA-N 486.559 5.839 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc(C)c1Cl 44902277 DKQQYLKKLMYEJS-IBGZPJMESA-N 464.005 6.891 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2c(-c3ccccc3)c[nH]c2c1=O 57523112 HPYVQFDTWAZFDW-UHFFFAOYSA-N 452.967 5.104 0 40 JKAB C[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 59153050 IHSIYGGLCITSPM-UHFFFAOYSA-O 457.638 6.576 0 40 JKAB CCOC(=O)CC1=CC(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)=Nc2ccccc2N1 64869934 CCTBPTRYXXCITC-CYBMUJFWSA-N 461.946 5.532 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2c(C)cccc2Cl)nc2ccsc2c1=O 67689833 VDTNRTJPBPVZPB-UHFFFAOYSA-N 486.018 5.208 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(-c3nc4ccccc4s3)s2)cc1 89552955 SXZJICNJCFNCQX-ZDUSSCGKSA-N 465.556 5.167 0 40 JKAB C[C@@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccccc1 100193100 RXKIFPMKGZZJJH-YNJKOYDBSA-N 495.756 5.877 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)ccc12 100763806 BEZGOCXNVYFNMX-GRGXKFILSA-N 491.584 5.774 0 40 JKAB CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1 100800536 ZBGXUVOIWDMMJE-ZECPENMISA-N 492.591 5.630 0 40 JKAB O=C(c1ccccc1)[C@@H]1C(c2ccccc2OCc2ccccc2)=NO[C@@]12C(=O)Nc1ccccc12 102898416 QIFGPFQHAXVCHI-FREGXXQWSA-N 474.516 5.347 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Nc5ccc(I)cc5)(C4)C2)C3)cc1 102972985 VVRNYNZVASKZMH-RDNZODCXSA-N 471.382 6.076 0 40 JKAB CCc1ccccc1[C@H](CC(=O)OC)N[C@@H]1C2=C(CCCC2)C(=O)N1[C@H](C)CCc1ccccc1 103204082 AAQWUXAIKSJXNF-LJQNWDROSA-N 474.645 5.503 0 40 JKAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)Nc1cc(Cl)ccc1Cl 113627396 YXRVNCQIXVLJSY-CALCHBBNSA-N 461.370 5.180 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 205670083 KOIJIAFOUDOTPZ-VXLYETTFSA-N 496.368 5.180 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC)c(C)c1 222573839 ALWOJJZCQABNRJ-QHCPKHFHSA-N 487.021 5.120 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C)cc1 222623837 WLYPHOMOADFLQF-RUZDIDTESA-N 493.445 5.076 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3cccc4ccccc34)ccc2C)c1 222849803 AOTYDUOZAIINIK-UHFFFAOYSA-N 458.583 5.496 0 40 JKAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c1 222860872 VIBREVKZDMNISY-IBGZPJMESA-N 454.035 7.470 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 222865599 ZYBKKHWEIQNCJV-INIZCTEOSA-N 451.007 5.044 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 223226146 CWZVVAHXDUWKOL-IBGZPJMESA-N 452.982 5.206 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 223311541 SVRBLWRNOLEOIL-IGKIAQTJSA-N 472.629 5.237 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1Cl 223329982 NAUZNPZIGCJCRP-IBGZPJMESA-N 473.853 5.433 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(CC)cc1 223351614 JJUWMZWTVCADSW-SANMLTNESA-N 479.020 5.057 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223438150 QFKOELONDUUFRR-LOSJGSFVSA-N 485.565 5.221 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 223478226 ONQYYWASHOOMCR-QFIPXVFZSA-N 463.449 5.957 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)NC(C)(C)C)cc1 223483689 MXPRNSULEOEITL-QFIPXVFZSA-N 479.448 5.657 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c1ccccc1 223512575 GKMPFFFJYRRZHK-UHFFFAOYSA-N 451.032 5.175 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 223540170 FXVJUCKXQSIFCA-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 223540933 CXVIYJXFFKXJEW-FQEVSTJZSA-N 485.839 5.748 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 223906707 FFIWGUSYJJFASL-OAHLLOKOSA-N 471.812 5.359 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 223967411 YHIKEHVLHZMQGS-SFHVURJKSA-N 451.032 5.704 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1c(F)cccc1Cl 224055744 XNDXUTUKEIKTJI-HNNXBMFYSA-N 468.997 5.183 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccc(C)c(C)c1 224295808 XKMIOWXAVQZEBL-UHFFFAOYSA-N 453.538 6.936 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 224381215 IVFAJLYASFCRFF-IZZNHLLZSA-N 483.593 6.340 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cc(Br)cs2)N1c1ccc(Br)cc1 224484568 PKRKLIBPPMQFOV-SJORKVTESA-N 495.265 5.845 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224552015 ZIWHEKULEQFDQX-OAQYLSRUSA-N 483.461 5.179 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224784809 AUYTVLGPRRAHIW-PMERELPUSA-N 482.668 5.881 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)c1 224847211 IXQPUDOOAAFEOD-RPBOFIJWSA-N 474.561 5.206 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)Nc1ccccc1Sc1ccccc1 224881006 MHLDOCFWJHKYOT-UHFFFAOYSA-N 479.399 6.827 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(Cl)c(Cl)cc3Cl)o2)c1 224900346 YTWZSKUVAPANJK-UHFFFAOYSA-N 473.743 7.230 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 224954387 HCPBNXKBIBCRNN-UHFFFAOYSA-N 469.994 5.383 0 40 JKAB Cc1ccsc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2CCC(C)CC2)c(Cl)c1 224976966 NYQMBLSWHVARBU-GOTSBHOMSA-N 483.106 6.518 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)N[C@H](C)CC)cc1OCC 225123827 LSDXLKCHBUVZMV-YADHBBJMSA-N 468.638 5.057 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225210330 JXAIJFICCFVWRM-DEOSSOPVSA-N 489.031 5.731 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225224151 NBSKWIQUDCRSGH-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225300839 VZRPNNFESMHHQV-NRFANRHFSA-N 485.839 5.668 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 225306341 UEJSQNBLLRGJHB-JOCHJYFZSA-N 493.475 6.003 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 225333403 BXTOHQNNRFYWKL-LJAQVGFWSA-N 470.657 5.711 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1 225352138 VPJKIATVDPSSGE-IZZNHLLZSA-N 470.598 5.542 0 40 JKAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c1C 225703179 WRHUWMHMLWDJRL-NSOVKSMOSA-N 497.668 5.674 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)N[C@H](C)CC)cc1 225715646 SONPEQOUKYQFEQ-UZUQRXQVSA-N 479.448 5.657 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225864360 FMXJRFMKGHMGPS-UHFFFAOYSA-N 461.370 5.387 0 40 JKAB CC1CCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccccc3Cl)n2)CC1 225937361 LEFOIMHKNCVOBC-UHFFFAOYSA-N 473.090 5.233 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C(C)C 244942753 CYGURTXCFZINNM-UHFFFAOYSA-N 482.993 5.365 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@H]2CCCO2)N1c1ccc(OC2CCCC2)cc1 260851102 FAQOTMGDRNVOLV-XSBVVTFOSA-N 488.657 5.561 0 40 JKAB CCOc1cc(C(=O)O)cc(Br)c1OCc1ccc(OCc2ccccc2)c(OC)c1 408539805 JUROOJGBTUPPHV-UHFFFAOYSA-N 487.346 5.713 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(OC)c(OC)c2)n(CC)c1-c1ccc(Cl)c(Cl)c1 408563660 WESPBXWPOIUVTO-RWEWTDSWSA-N 479.429 6.254 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc(Cl)c1Cl 408618015 BSGNLJXBEBMIHC-QXVOXHNYSA-N 472.371 6.417 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 408651155 NBTRIQMOTNLAHH-BBTUJRGHSA-N 487.383 5.187 0 40 JKAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Nc1ccc(-c2ccccc2)cc1 408668686 DTCCGTIPQSMIIZ-AGTZKDDFSA-N 484.555 5.184 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1 408697753 JCNONKTXJNHWLG-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cc(Cl)ccc3C)n2)cc1 408698944 QEQGLLFDQQQMSZ-UHFFFAOYSA-N 451.357 6.364 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OC)c2)C1=O 409009936 IUMIGRVURULAHM-RVZJCZPVSA-N 489.977 5.224 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 409014170 MKGGBPVAUAQMBZ-UHFFFAOYSA-N 486.808 6.081 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)N1CC1CCCCC1 409135418 QMOBGCVGDDZKDX-WGOQTCKBSA-N 492.040 7.689 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 409135690 QWHZLBRODFYXIJ-UHFFFAOYSA-N 450.604 5.262 0 40 JKAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cccc(SC)c2)C1=O 409170513 WBUZJKGZCILTLM-FYJGNVAPSA-N 464.568 5.245 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C1=O 409208975 BINPLRQSLNQUHV-RVZJCZPVSA-N 459.951 5.297 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)N[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1 409331625 GVRQGXXSMVEUFU-MHZLTWQESA-N 486.568 5.772 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O)Nc1ccc(F)c(F)c1F 409341102 DTTSTABSFXUEAG-UDWIEESQSA-N 498.482 5.358 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 409411360 GZPQFKHWBIMXHC-UHFFFAOYSA-N 489.062 5.137 0 40 JKAB CCCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(C(C)(C)C)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264844 QMORGXYNXWMGRM-NLJWQWLVSA-N 482.617 6.170 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCCc4ccccc4)CCC(=O)O)ccc3O2)cc1 585267501 OQBSXOZAKKHNLG-JGCGQSQUSA-N 499.651 6.296 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N(C)CCc3ccccc3)ccc21 643575011 AVDWNCFSICSRQB-UHFFFAOYSA-N 491.720 6.166 0 40 JKAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCc3ccc(C)cc3)ccc21 643577046 AYOWIIMJBYJUGC-UHFFFAOYSA-N 491.676 5.223 0 40 JKAB CCCCc1ccc2c(c1)[C@H]1O[C@@H](CCc3cccc(OC)c3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 2037872750 JOUCLRKSASMLFW-JAYJDBRPSA-N 452.591 5.989 0 40 JKAB CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2)cc1 716743 XWFKYTWAFQFQTL-UHFFFAOYSA-N 453.288 5.081 0 40 JKAB CC1=C(C(=O)OC(C)C)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)c(C)c2)NC(=O)N1 730335 LWXAYGGFJITXCB-AREMUKBSSA-N 488.588 5.214 0 40 JKAB COc1cc2cc(CN(Cc3ccccc3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1OC 895072 YXUHEAFCLZCCPX-LJQANCHMSA-N 487.625 5.183 0 40 JKAB Cc1ccc(-c2nn(CCC(=O)Nc3ccc(Cl)c(Cl)c3)c(=O)c3ccccc23)cc1 1080791 RDVLNCGVVNBMIC-UHFFFAOYSA-N 452.341 5.708 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1 1333771 KIXMSIJZLKVJKE-QHCPKHFHSA-N 453.995 5.172 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1ccccc1Cl 1340134 CUJRVGLCKOXWBD-UHFFFAOYSA-N 485.038 5.418 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1)C(c1ccccc1)c1ccccc1 1366481 XWZRHMGOTORDQM-UHFFFAOYSA-N 479.605 5.880 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)c(C)c1 1372315 BOKZFGMGQQPVIG-UHFFFAOYSA-N 494.690 5.412 0 40 JKAB Cc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccc(Br)c4)ccc3c2=O)c1 1768250 SSTCWKIEEVBJPZ-UHFFFAOYSA-N 465.299 6.184 0 40 JKAB CCC(=O)N(CC[C@H](Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 1770520 OQPAAZXGWZAOIC-HSZRJFAPSA-N 459.542 5.299 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCc1ccccc1-3 1816254 DQXBQYMAEFSXOH-UHFFFAOYSA-N 460.668 6.944 0 40 JKAB O=C(CCCN1CCN(c2ccc(F)cc2)CC1)N[C@H]1c2ccccc2CSc2ccccc21 1851142 WFNRNNUZFPVBSM-NDEPHWFRSA-N 475.633 5.239 0 40 JKAB in-man CN(C)c1ccc([P@](=O)(OCc2ccccc2)[C@H](O)c2ccc(Br)cc2)cc1 2209345 JFZBKYNNMBBHPI-DWACAAAGSA-N 460.308 5.326 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)ccc3o2)cc1C 2224546 ALOWUCGZSPBQIO-UHFFFAOYSA-N 457.599 6.536 0 40 JKAB COc1ccccc1[C@@H]1c2c(oc3ccccc3c2=O)C(=O)N1c1nc2ccc(C)cc2s1 2230173 HLYKTFDREXQYOX-JOCHJYFZSA-N 454.507 5.470 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 2324565 RXZRLCHIXMTMOJ-UHFFFAOYSA-N 455.008 5.612 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1ccc(Cl)cc1Cl 2339922 CPMUDBUBUSSVHP-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)CS1 2341682 GWPOHNYSBQFKNG-UHFFFAOYSA-N 468.644 6.447 0 40 JKAB O=C(CSc1ccccc1)c1ccc(-c2ccc(C(=O)CSc3ccccc3)cc2)cc1 2362029 QYUKBEZWXXKIRS-UHFFFAOYSA-N 454.616 7.304 0 40 JKAB CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3c(F)cccc3Cl)cc2oc1=O 2386325 ZNTTUOTZJQQYLA-UHFFFAOYSA-N 453.293 5.622 0 40 JKAB COc1ccc([C@@H](Nc2ccccc2)[P@@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1 2392309 WHERADOQGLYDQG-GVYVVWIYSA-N 478.573 6.825 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1OC 2426478 UXDISLYGQJGDNI-OAQYLSRUSA-N 462.527 5.023 0 40 JKAB CCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(Br)cc1 2427731 KWEWTEGVRSVEBC-QABMSTFYSA-N 487.378 6.656 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2446442 RMNWVUXLPMKMOE-UHFFFAOYSA-N 484.669 6.888 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccccc1Oc1ccccc1 2450203 UJMQKOREBDWNOY-UHFFFAOYSA-N 479.565 5.852 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(Cc2ccccc2)C(C)C)nnc1-c1cccnc1 2625789 JRBUCABMTVSPSX-UHFFFAOYSA-N 457.603 5.167 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1cc(Cl)ccc1OC 2635718 IKXUJPMMXIMPLM-UHFFFAOYSA-N 479.963 5.111 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCc4ccccc4C3)n2C2CCCC2)cc1 2637737 CRIATNWJMXHUTP-UHFFFAOYSA-N 474.674 6.035 0 40 JKAB COc1ccccc1OCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2 2657638 FSRCEQOPJJIZCA-UHFFFAOYSA-N 450.585 5.930 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NC[C@@H](C)c2ccccc2)c2ccccc23)cc1 2691189 ZGVBRSUIRLHCII-LJQANCHMSA-N 485.613 5.449 0 40 JKAB S=C(Nc1cccc2ccccc12)N1CCN(C(=S)Nc2cccc3ccccc23)CC1 2799950 FXIJNDZUAROLCC-UHFFFAOYSA-N 456.640 5.704 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 2807283 FMXQGYGQUSSPGW-UHFFFAOYSA-N 458.252 5.431 0 40 JKAB Cn1nc(-c2ccccc2)c(CSc2c(Cl)cccc2Cl)c1Sc1ccc(Cl)cc1 3049284 GFKGRWZQZBCLHO-UHFFFAOYSA-N 491.896 8.491 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)sc2c1CC[C@@H](C)C2 3097001 NJUSTPDSAKKKEH-LRFDDAOPSA-N 470.660 5.699 0 40 JKAB O=P1(NNC(=S)Nc2ccc(F)cc2)C=C(c2ccccc2)OC(c2ccccc2)=C1 3205851 KGMSTTAVNNSSMV-UHFFFAOYSA-N 451.463 5.922 0 40 JKAB CC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)Nc3ccc(N4CCCCC4)cc3)c2)cc1 3216564 AIAWWRBAIZCZRV-UHFFFAOYSA-N 472.541 5.065 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(C4CCCCC4)cc3)c2)c1 3248864 WHLXPIJXCVZWGE-UHFFFAOYSA-N 491.609 5.883 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccccc3)c12)OCc1c(Cl)cccc1Cl 3266268 IQKMSIPOMPHFBR-UHFFFAOYSA-N 461.395 6.501 0 40 JKAB COc1ccc2cc(C(=O)CSc3nnc(Nc4cc(C)ccc4OC)s3)ccc2c1 3287593 CDFVYGATJFNBHU-UHFFFAOYSA-N 451.573 5.736 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)c2ccc(OC(F)F)cc2OC(F)F)s1 3290667 DJKYJIZVUVCOCS-UHFFFAOYSA-N 489.472 5.468 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)c3ccccc3n2)cc1 3293595 HSGYNAMZJORUKJ-UHFFFAOYSA-N 466.324 5.708 0 40 JKAB Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)cc1 3388286 MKMZOLVVTIAZHY-OAHLLOKOSA-N 495.657 5.170 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)NC(c4ccccc4)c4ccccc4)CC3)c2c1C 3445939 MXPWDTGBKFGDHY-UHFFFAOYSA-N 456.615 5.430 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 4089552 QYSXNGNAMOPZMX-UHFFFAOYSA-N 454.979 6.438 0 40 JKAB CCOc1ccc(NCc2nnc(S[C@H](C)C(=O)Nc3ccccc3)n2-c2ccccc2)cc1 6090048 CCJGSHGHEFWWNQ-LJQANCHMSA-N 473.602 5.397 0 40 JKAB Cc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccccc5Cl)c(=O)n42)c2ccccc2CC3)cc1 8398261 UJWYIBTWPFTHLH-MKWGYRPRSA-N 469.009 5.281 0 40 JKAB Clc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2n2ccnc2)cc1 8411908 TVGYTSZGWIOMFT-RPWUZVMVSA-N 467.787 7.050 0 40 JKAB CCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(F)cc1)c1ccccc12 8439233 UVMARTXYZXIZER-UHFFFAOYSA-N 469.534 6.181 0 40 JKAB CCc1ccc2occ(CC(=O)Nc3c(C(=O)Nc4ccc(C)cc4)oc4ccccc34)c2c1 8612016 INHUDOWMVUAAEJ-UHFFFAOYSA-N 452.510 6.483 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 8686971 XWAUCQGRYNYIOT-UHFFFAOYSA-N 467.547 5.311 0 40 JKAB aggregator COc1ccccc1-c1nnc(SCC(=O)N(C)Cc2ccccc2)n1-c1ccc(Cl)cc1 8710989 HUURYSVQBXEUPZ-UHFFFAOYSA-N 479.005 5.347 0 40 JKAB CC(C)(C)C(=O)[C@H]1[C@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 8744462 MJIMMXRDPQQIMF-RWJVBYDYSA-N 482.605 5.337 0 40 JKAB Cc1ccc(-n2c3c(cc(C(=O)Nc4cc(C(C)C)c(O)cc4C)c2=O)C(=O)CC(C)(C)C3)cc1 8757286 OHEQGABPCGBEQZ-UHFFFAOYSA-N 472.585 5.691 0 40 JKAB Cc1cc(C)c(NC(=O)COc2cccc3ccc(N4CCC(Cc5ccccc5)CC4)nc23)c(C)c1 8769485 WMCXEAYHPPTIGX-UHFFFAOYSA-N 493.651 6.637 0 40 JKAB Cc1ccccc1-c1nc2cc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)ccc2o1 8832077 VTNVKRFDIZNGCT-UHFFFAOYSA-N 472.500 6.829 0 40 JKAB Nc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(Cl)c(C(F)(F)F)c1 8836584 XJXGZFZBHRWOLQ-UHFFFAOYSA-N 496.876 6.185 0 40 JKAB CCCn1c(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)nnc1-c1ccncc1 8861982 BKRIJEIDBORGCY-JOCHJYFZSA-N 487.654 5.722 0 40 JKAB Cc1nc(Cl)c(C2=Nc3ccccc3C(c3ccccc3)(c3ccccc3)N2)c(C)c1Cl 8867296 PFAOHNXVACCYAI-UHFFFAOYSA-N 458.392 6.979 0 40 JKAB Cc1cccc(OCCCCn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c1 8871443 KWZGYJHQJWCCHB-HSZRJFAPSA-N 453.586 6.033 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)ccc1NC(=O)c1cccs1 8900807 XFUVNXPPYQAOAW-UHFFFAOYSA-N 487.364 6.828 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1OC 9042596 ORPYWXMSKAQZED-SQJMNOBHSA-N 479.374 6.017 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc5ccccc5c4)cc3O)nc2c1 9064874 NSXABSFABOIIKA-UHFFFAOYSA-N 467.550 6.097 0 40 JKAB COc1ccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2cc(C)ccc2C)cc1OC 9076310 CHYLUWYTIOXMOD-UHFFFAOYSA-N 456.542 5.318 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(Cc4ccccc4)o3)[C@@H](c3ccco3)C2)cc1 9127750 KHGAJEXXJCVZAT-OAQYLSRUSA-N 458.543 5.032 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(OC)cc2)n1 9185047 CBKOKRNEOMCKDE-UHFFFAOYSA-N 486.557 5.079 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2cccc(OC)c2)cc1 9309451 KJALZAJXAXZRFH-UHFFFAOYSA-N 496.592 5.836 0 40 JKAB O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2)c1ccc(C(=O)c2ccccc2)cc1 9363793 QZMKIOPYTSVMIO-UHFFFAOYSA-N 459.958 5.756 0 40 JKAB COc1ccc(C(=O)NCc2nnc(SCc3cccc(F)c3)n2C2CCCCC2)cc1 9390790 PLPNYHPNVVJHFY-UHFFFAOYSA-N 454.571 5.153 0 40 JKAB COc1cc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc(OC)c1OCc1ccccc1 9498215 USKQWVAKUSYGEO-UHFFFAOYSA-N 498.583 5.520 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9586509 ORANCKSBXVRZAK-RDTXWAMCSA-N 481.965 5.180 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)Sc1nnc(-c3ccccc3)n1C)oc1ccccc12 9633239 QUKKFTINEYAYMB-HNNXBMFYSA-N 458.543 5.509 0 40 JKAB O=C(NC1CC1)[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)c1ccccc1 9643506 SMCGAABZOJARTQ-QHCPKHFHSA-N 475.017 5.759 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)c1cccc(Cl)c1 9713541 UAUUYVNHVLRHDR-UHFFFAOYSA-N 495.004 5.037 0 40 JKAB O=C([C@H]1CCCC[C@@H]1c1nc2ccccc2s1)N1CCC(c2nc3ccccc3s2)CC1 9766206 HLFDIEFHMNVIQK-OALUTQOASA-N 461.656 6.586 0 40 JKAB O=c1c2ccccc2n2c(SCc3c(F)cccc3Cl)nnc2n1Cc1ccccc1 9947305 OLERIYNEIQDLCR-UHFFFAOYSA-N 450.926 5.177 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nc2c1 10119705 JGQWUWNCTRQZNM-UHFFFAOYSA-N 477.402 7.370 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1SCc1ccccc1)c1ccccc1 10324316 QASHGDPCROWXHI-OAQYLSRUSA-N 466.606 6.722 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc(F)c2)cc1)c1cccc(Cl)c1Cl 10338863 HHHQCISTBPSPMA-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB CC(C)c1ccccc1NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10365272 ZJTDKALTJOBIJZ-UHFFFAOYSA-N 491.440 6.335 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 11117216 JDLIAQSOCZMLFN-UHFFFAOYSA-N 495.601 5.142 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1cccnc1 11852558 QZJIDEFRERTWOZ-UJZQCXRDSA-N 465.615 7.220 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1F 11915957 MAWGYNVVODADJK-UHFFFAOYSA-N 474.875 6.672 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(C(C)C)cc2)cc1 12194073 XTNBJNPXYRDGNZ-AOYPEHQESA-N 467.396 7.368 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)NC(C)(C)C)c(N)c23)cc1OC 12250023 XLPXFBIWVCFIDQ-UHFFFAOYSA-N 475.614 6.066 0 40 JKAB Nc1c(C(=O)c2ccc(Br)cc2)sc2nc3c(c(-c4ccccc4)c12)CCCC3 12324568 NCZLIXINLHNSLO-UHFFFAOYSA-N 463.400 6.418 0 40 JKAB CCOc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O 12411480 ZKTHAUVEDZILFI-WDNCENIBSA-N 493.431 5.405 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccco1 12476830 YNTRMBVDMWPIPW-RUZDIDTESA-N 466.603 5.111 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 12489019 CJNZTWBLRZZOGU-XQJLZYPGSA-N 484.646 7.165 0 40 JKAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cc1 12493654 GKKWULBZNGKMGD-INIZCTEOSA-N 481.599 5.372 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2n1-c1ccc(OCC)cc1 12532933 GMUFFYIQFPSWHG-UHFFFAOYSA-N 477.586 5.521 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)Cc2csc(-c3ccsc3)n2)c1 12548448 LUOLFDDEGNKWOH-UHFFFAOYSA-N 499.639 5.171 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(SCC(=O)N2c3ccccc3Sc3ccccc32)nc1 12609112 YBFOXUYJLVNSHH-UHFFFAOYSA-N 485.656 5.034 0 40 JKAB COc1cc2c(cc1NC(=O)CN(Cc1cccs1)C[C@H]1CCCO1)oc1ccccc12 12885143 GKYGESKMPWSLSM-QGZVFWFLSA-N 450.560 5.276 0 40 JKAB COc1ccccc1NC(=O)CSc1nc(CCc2ccccc2)nc2sc3c(c12)CCCC3 13027824 FOOYIVBBTAKMMG-UHFFFAOYSA-N 489.666 6.095 0 40 JKAB CCOc1cc(/C=C/C(=O)Nc2ccc(F)cc2C)ccc1OCCOc1ccc(F)cc1 13039266 FVPFXMFFNPJFJD-WLRTZDKTSA-N 453.485 5.782 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(OC)c2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 13388533 MOKPNLGDTKGNBQ-UHFFFAOYSA-N 492.475 5.375 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4ccccc4C)cc3c2)S(C)(=O)=O)cc1 13584145 PDBCWHBEJHIXEF-UHFFFAOYSA-N 464.612 5.737 0 40 JKAB C[C@H]1CN(C(=O)Nc2cccc3ccccc23)[C@H](C)CN1C(=O)Nc1cccc2ccccc12 13756891 VNDKZERYEYBPJZ-BGYRXZFFSA-N 452.558 6.152 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 13841873 QFWSQZGESVLOTH-UHFFFAOYSA-N 471.797 5.568 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCC1 13896322 JGBHSOJFMJWIPZ-UHFFFAOYSA-N 455.407 5.028 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCCC1)c1sc2cc(Cl)ccc2c1Cl 14271333 AQRMAWJAPBGHOX-UHFFFAOYSA-N 450.416 5.935 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1OC 14273048 ASMFZVNTNUGXHU-UHFFFAOYSA-N 461.345 6.643 0 40 JKAB Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 14274588 NNZOZRQWLQVOPP-RMKNXTFCSA-N 475.353 5.786 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)ccc3O)nc2c1 14275174 AFUQTHSHRAIKNR-UHFFFAOYSA-N 481.961 5.552 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1 14277587 KFAQVXJDDZHZLA-OAHLLOKOSA-N 485.436 7.801 0 40 JKAB O=C(COc1ccccc1Cl)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl 16035525 HXIFIWSMRFWSHW-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cc4ccccc4o3)co2)s1 16047906 XSZXSZRACBZLFN-UHFFFAOYSA-N 499.570 5.124 0 40 JKAB CCCCc1ccc(N2C(C(C)=O)=NN(c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 16678208 VWIQCPVUADBKIG-NDEPHWFRSA-N 457.574 5.974 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccccc2)c1 16736090 XTJUZMMOMIIDII-RUZDIDTESA-N 473.956 6.023 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(ccc5ccccc54)s3)cc2)C1 17244870 XNQZNTNDQURAAB-CALCHBBNSA-N 479.627 5.368 0 40 JKAB CCOc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)c(C)o1 17316117 LAVKXMZSXHPKTC-UHFFFAOYSA-N 473.554 5.692 0 40 JKAB CCCC[C@@H](C(=O)Nc1cccc(C)c1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18153105 FIPYJKGKYKOIDE-NGTCRZMDSA-N 478.592 5.385 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccc(Cl)cc2C)cc1 19856350 IYPJEEDMHKPJKG-UHFFFAOYSA-N 464.921 5.069 0 40 JKAB O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1cccc(-c2cc3ccccc3oc2=O)c1 20143708 GECSJIWGUPHQPZ-UHFFFAOYSA-N 471.896 6.118 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1F 20347251 PAEKDGPIDQAFPW-UHFFFAOYSA-N 493.582 5.625 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1Cl 20449537 YWJVVOYHSBLFNJ-OAHLLOKOSA-N 458.942 5.180 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 20451359 FBKCAQDXZAQMGI-GOSISDBHSA-N 456.995 5.557 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20460601 GVWVAXADCHEAKA-QFIPXVFZSA-N 464.631 5.500 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 20479062 YKUWYFIGYAXVRR-UHFFFAOYSA-N 452.919 5.479 0 40 JKAB OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1 20509425 OWIVVTKFTSLVCO-UHFFFAOYSA-N 454.998 5.824 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)cc3n2)cc1Cl 20610741 SIQANTOWQRJFJG-UHFFFAOYSA-N 477.735 5.650 0 40 JKAB CC(C)c1ccc([C@@H]2CC(=O)c3cn4nc(SCc5cccc6ccccc56)nc4nc3C2)cc1 20671733 SRBFRYKJAIQMIY-QHCPKHFHSA-N 478.621 6.606 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)c1 21578962 BHEUVOHJCBZDFF-UHFFFAOYSA-N 487.625 6.726 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc2nsnc2c1 21595528 YDKBTFLPTOSOBJ-UHFFFAOYSA-N 492.969 5.245 0 40 JKAB COc1ccc(Br)cc1CN(C)C(=O)c1cc(C(C)C)nc2c1cnn2C(C)C 21707855 ISABTQUHVBORKX-UHFFFAOYSA-N 459.388 5.179 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 22274165 YGNWAYXMZCNPPU-UHFFFAOYSA-N 476.520 5.663 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1cccc(C)c1 22572724 YEQIQYNMQOATKN-UHFFFAOYSA-N 463.584 5.172 0 40 JKAB Cc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 22626430 UJURDDIPJPXNRI-OAQYLSRUSA-N 454.546 5.127 0 40 JKAB Cc1ccc(-c2nn(Cc3ccc(Cl)cc3Cl)c(-c3ccc(C)c(C)c3)c2Cl)cc1C 22706019 NNTBQPJQYDAWFI-UHFFFAOYSA-N 469.843 8.459 0 40 JKAB Cc1ccc(C)c(NC(=S)N[C@H](C)[C@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)c1 23182496 JDSSXESZIAALLY-CJFMBICVSA-N 482.694 5.742 0 40 JKAB Cc1sc2nc(CSc3nnc(Nc4ccc(OC(F)(F)F)cc4)s3)[nH]c(=O)c2c1C 23873242 LAXQEGMEFQVTHU-UHFFFAOYSA-N 485.538 5.387 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2NC(=O)COc2cccc(Oc3ccccn3)c2)c1 24734032 MLSKYBBIDUDOJZ-UHFFFAOYSA-N 453.498 5.452 0 40 JKAB COc1ccc(C2=C(CN3CCOCC3)[C@@H](Cc3ccccc3)c3ccccc3O2)cc1OC 25178261 QZSLAQNZDXEESH-DEOSSOPVSA-N 457.570 5.166 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1)c1ccc(C)cc1 30866682 HPQWZGYNFYOQSF-VWLOTQADSA-N 450.604 5.151 0 40 JKAB COC(=O)c1c(C(=O)OC)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 32295918 JKLYQGQCMNPZSJ-UHFFFAOYSA-N 498.578 7.928 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(OC)cc3)cc(OCC(=O)Nc3c(C)cccc3C)c2c1 32985712 AQEYRMWRXPJNPS-UHFFFAOYSA-N 484.552 5.721 0 40 JKAB Cc1ccc(Nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2S(=O)(=O)c2ccccc2)cc1C 33058312 AOERCJBCYVIODI-UHFFFAOYSA-N 497.041 6.408 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1CC 33278145 MINUURMNABSRJF-UHFFFAOYSA-N 493.610 5.052 0 40 JKAB CCc1cccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c1 35399738 CBSSRRPZHPQJBY-UHFFFAOYSA-N 470.960 5.254 0 40 JKAB O=C1N/C(=N\c2cc(C(F)(F)F)ccc2Cl)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 35646714 AZAJFKRTPRFWTK-ZDLGFXPLSA-N 493.850 6.419 0 40 JKAB COc1ccc(-c2cc(C(F)F)c3c(N)c(C(=O)c4ccc5c(c4)OCO5)sc3n2)cc1 36559197 KXTDOLNFNHGHHF-UHFFFAOYSA-N 454.454 5.451 0 40 JKAB C[C@@H]1[C@@H](OC(=O)c2ccccc2)CC[C@]2(C)[C@@H]1CC[C@@H]1C[C@H](OC(=O)c3ccccc3)CC[C@@]12C 37246184 KLWFOZGDHXPYQR-SKLABUPUSA-N 474.641 7.090 0 40 JKAB O=C(CCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Cl)Nc1ccc(Cl)cc1 41156944 XWNIZLMJVDPEJH-UHFFFAOYSA-N 495.819 5.488 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)NCc1ccc(-c2nc(-c3ccccc3)cs2)cc1 49597421 DTXBIPBNRLMVIC-UHFFFAOYSA-N 450.585 5.273 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc1 57315671 PYOQMJXNJJCOHD-UHFFFAOYSA-N 459.011 6.224 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc(C)c1I 57315752 ZDMVTRIDTOBEIF-UHFFFAOYSA-N 482.387 5.070 0 40 JKAB CCOc1ccc(Cl)c(C(=O)Nc2cc(C(F)(F)F)ccc2I)n1 68814770 FHIRYPXNOZLLMP-UHFFFAOYSA-N 470.616 5.009 0 40 JKAB COc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 72332595 PSAXLHIJDMAXTD-NZQKXSOJSA-N 469.766 6.353 0 40 JKAB O=C(NCc1ccccc1)c1cc2ccc(-c3ccc(C(F)(F)F)cc3)cn2c1-c1cocn1 96155515 KMSYLYVABXFFGM-UHFFFAOYSA-N 461.443 6.210 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc(NC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)cc2)C1 100280560 GYERAPHNMJDEPR-OPQYHKBDSA-N 466.670 6.552 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(O)=C2[C@H]1c1ccccc1F 100425385 JGFDXCSKDDZJGE-JIYROHSKSA-N 496.626 8.265 0 40 JKAB Cc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)Cc4cccs4)[C@H](c4ccco4)C3=C(O)C2)cc1 100426073 UXQWBNUCWYBXEK-IIMAJNMQSA-N 494.616 7.442 0 40 JKAB CSc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 100885098 POLMJDIEAXQIPX-FKBYEOEOSA-N 484.499 5.478 0 40 JKAB CCCCCn1c(=O)c(C(=O)Nc2nc3ccc(Br)cc3s2)c(O)c2ccccc21 100957217 KXPXDCCEKGYYPN-UHFFFAOYSA-N 486.391 5.522 0 40 JKAB O=C(Nc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1Cl 101012329 VOLMXINDHHIAQC-NRFANRHFSA-N 462.340 5.893 0 40 JKAB CC[C@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118912457 PBWOIPCULUXTNY-OOVMITKESA-N 456.755 8.596 0 40 JKAB in-man CCCC[Sn](CCCC)(CCCC)c1cc2nccc(Cl)c2s1 200762077 OQLOAKBBORZGFN-UHFFFAOYSA-N 458.687 7.006 0 40 JKAB CC(=O)Oc1ccccc1CC[C@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 205478113 OYLFYKPJEZYVBW-SPNSGGJLSA-N 457.957 6.650 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)/C(=C/c1ccc(-c2ccccc2)o1)NC(=O)c1ccccc1 215702567 PNRUDTRRQIUVMK-QJOMJCCJSA-N 492.453 6.255 0 40 JKAB O=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)Nc1ccc(Br)cc1 215738972 FNXNYYMYVWBXKP-QGOAFFKASA-N 456.727 5.158 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 222985747 XMGSAICIFOAKBF-RTWAWAEBSA-N 455.967 5.466 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 223017148 KCYHRLZIXCDZPT-QGZVFWFLSA-N 463.449 5.820 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)CCCC2 223052693 FADSFIRATSQQBS-AREMUKBSSA-N 480.605 5.167 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl 223192024 GACAGKYCZLLJGD-DLBZAZTESA-N 479.846 5.367 0 40 JKAB CCC1(CC)C[C@H](NC(=O)COc2ccc(C(C)C)cc2Br)c2ccccc2O1 223581042 YSUQXJZUTARDHA-FQEVSTJZSA-N 460.412 6.150 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1Cc1ccco1 224005687 ILMHBUYNQFQVEK-DQEYMECFSA-N 472.570 5.047 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224032383 BXTCRQSHCXBECB-JWQCQUIFSA-N 489.984 6.209 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224256950 IZLAUAYXQKBESI-SANMLTNESA-N 477.048 5.746 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 224377841 ZGUPQENNLKQFSN-CLJLJLNGSA-N 482.609 5.871 0 40 JKAB CC(C)c1ccc(N(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1 224666098 VTLWGKZXTLAUSI-UHFFFAOYSA-N 485.049 5.402 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 224842111 PMSZCQONPHOBQG-GOSISDBHSA-N 460.590 5.064 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)c1 224850028 SLVXBKGKTCUPNA-BJKOFHAPSA-N 492.004 5.115 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2Cl)cc1 224869472 QKRJWJMTODCRBK-UHFFFAOYSA-N 484.883 5.600 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 224912132 IVJUPAJTMPNDKR-CYBMUJFWSA-N 459.776 5.272 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 224914241 PIXZBMCTSIDNSR-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)cc1Cl 224952223 BHUMBWLMHNCKDL-DHIUTWEWSA-N 453.011 5.674 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 224977752 KAQMOOSYQRCAIL-ROUUACIJSA-N 477.468 5.014 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224978174 DLFZLLFNLRMSAJ-MHZLTWQESA-N 460.593 5.150 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 225162035 OKYFAFXMBRDNLM-KRWDZBQOSA-N 451.007 5.046 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225244267 URDANQYRVLGDRO-GDLZYMKVSA-N 484.640 5.327 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 225514737 QDTIOPIOFVQLTG-SANMLTNESA-N 464.556 5.064 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 225588612 DSNBBNVDKRMIQM-WZONZLPQSA-N 477.070 5.304 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1 225721356 BJFDKNSNYHZZNC-QFIPXVFZSA-N 491.495 5.323 0 40 JKAB CC[C@@H](NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(S(C)(=O)=O)cc1 225723649 POGIQJPPGZKHOO-MRXNPFEDSA-N 450.935 5.200 0 40 JKAB CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)c2ccccc12 225767516 DCNHNHJQPAHZSS-UHFFFAOYSA-N 456.413 7.776 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)cc1 225781644 KRSBRKYCXRCPJB-IEUUHXEXSA-N 470.569 5.702 0 40 JKAB Cc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975116 GDYDGHIUFSLZBA-SFHVURJKSA-N 458.075 5.616 0 40 JKAB COc1ccc(C(=O)c2c3c(c4ccccn24)-c2nc4ccccc4n2C2(CCCCC2)N3)cc1 257173355 LAAJGDRKZDQFSH-UHFFFAOYSA-N 462.553 6.238 0 40 JKAB Cc1ncsc1-c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(F)c4)o3)C2)ccn1 257294248 QTEYLRVTHHHJAD-IBGZPJMESA-N 462.550 5.251 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 260710195 DPUSLRHIJDKOBK-ROUUACIJSA-N 473.090 5.089 0 40 JKAB COc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)cc(Br)c1OC(C)C 260762723 HFNAZYIINWXNPU-ZNZDAUKMSA-N 462.413 5.229 0 40 JKAB O=C(COc1ccc(CNc2ccc(F)c(Cl)c2)cc1Cl)Nc1ccc(Cl)cc1 408604025 CSHCUSLWBDIRPL-UHFFFAOYSA-N 453.728 6.416 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCCCCC1)c1cc(C)cc(C)c1 408610917 PBUVPLUYGGFQPT-UHFFFAOYSA-N 472.651 5.045 0 40 JKAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)CC2=O)cc1 408648392 YAIXCRJZWVBTNH-QGZVFWFLSA-N 450.922 5.523 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 408696085 ZVYLIDRTSOWLEH-QFIPXVFZSA-N 456.539 5.039 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2cccc3ccccc23)nc1-c1ccc(Cl)cc1 408698956 QHUAZRASBFHCGT-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OC(=O)c1cccc(C)c1 408726187 RDWUOGMIAJUMMB-XKZIYDEJSA-N 479.941 6.117 0 40 JKAB COc1ccc(CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)cc3s2)cc1 408750198 LLNNOSIPBVVBQI-MSOLQXFVSA-N 456.589 5.427 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Br)cc2)o1 409006712 KVHNCPLFUKDVOC-JTQLQIEISA-N 460.180 6.571 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 409014326 XGTNWHNZQBRAQZ-BRABVMKYSA-N 496.426 7.016 0 40 JKAB COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)cc1 409048648 UBEPDJDVKQKZKA-YFVZOPNBSA-N 489.571 5.514 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)C1=O 409073763 IIPAZSGRWYKTTJ-RQZCQDPDSA-N 487.202 6.391 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(Cl)c1OCc1cccc(F)c1 409103225 VLYRHAWADMMHLS-OCKHKDLRSA-N 491.868 6.968 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCc1cccc2ccccc12 409110937 AHGPNQNMJRYMFG-UHFFFAOYSA-N 466.408 8.045 0 40 JKAB Clc1cccc(COc2c(Cl)cc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)c1 409113229 HCPGGWOWSJTZKO-UHFFFAOYSA-N 484.810 8.630 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(I)c1OCc1ccc(C)cc1 409117654 LUNHGFQRGFUPGU-UHFFFAOYSA-N 487.381 6.416 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1F 409129673 RXELIVKNVCOAEH-LPYMAVHISA-N 489.996 6.683 0 40 JKAB CCN1C(=O)S/C(=C\c2cn(CCOc3ccc(C)cc3)c3ccc(Br)cc23)C1=O 409136628 SEWSDRWBIZPCND-MTJSOVHGSA-N 485.403 5.847 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1 409140524 FFXQLIZUPMHTLQ-UHFFFAOYSA-N 472.994 5.053 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)N1CC1CCCCC1 409144555 OLKPGDAYQSCVLN-YZSQISJMSA-N 457.595 7.035 0 40 JKAB Cc1nc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)O)n[nH]1 409188297 FXIDPFUKPNJLNP-IUXPMGMMSA-N 470.765 5.870 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCc1cccc(C)c1 409215901 BYALAHRJDPJYPG-QRVIBDJDSA-N 483.586 5.208 0 40 JKAB CCOc1cc(C)c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1C(C)C 409236754 HANBDVQCAZNBEU-SRZZPIQSSA-N 456.539 5.331 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(CSCc2ccc(Cl)cc2Cl)n1C 409359363 IXTBXPYAWNVVRF-UHFFFAOYSA-N 495.501 6.157 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)ccc1Br 409359520 JYTJQUTZGAJECS-UHFFFAOYSA-N 495.443 5.189 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)c1 409365381 ZAVXWZNTVDHUIS-MOSHPQCFSA-N 464.568 5.723 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCc2ccc(C)cc2)cc1 409369436 NQBLSMMBTMHKAO-RUZDIDTESA-N 458.583 5.067 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 409390984 WWQBZYQAHYQYNI-UHFFFAOYSA-N 450.604 5.058 0 40 JKAB COc1cccc(N=c2scc(-c3ccc(-c4ccccc4)cc3)n2-c2cccc(OC)c2)c1 575628186 LMGHORVLAOMAPH-UHFFFAOYSA-N 464.590 7.122 0 40 JKAB CCOc1cc(Cl)ccc1-c1ccc(C(=O)O)c(COc2cccc(Cl)c2Cl)n1 585264996 DLXZQMCSOAEAFQ-UHFFFAOYSA-N 452.721 6.385 0 40 JKAB CC/C=C\CC/C=C/C[C@H](C)/C=C/CC/C=C/C[C@H](C)CC[C@@H]1C[C@@H]2CC[C@H](O)[C@H](O)[C@H]2C=C1C 585658212 CCKQNIYSGVLMEW-HVZVLLAASA-N 482.793 8.728 0 40 JKAB CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)CCC2CCCCC2)Cc2ccccc21 643566424 DIUZOJHYABGCAH-UHFFFAOYSA-N 476.665 5.030 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCc3cccnc3)ccc21 643573827 YWGRJEZZOPWWDZ-UHFFFAOYSA-N 464.654 5.177 0 40 JKAB CN1CCCCCCCN(C(=O)c2cc(F)cc(F)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583552 AZZRZMGFNRMOTI-RSXGOPAZSA-N 484.587 5.833 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1 872690 WXKVBCCLEJRXLG-UHFFFAOYSA-N 489.910 5.732 0 40 JKAB COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2S[C@H](C)C(=O)Nc2ccc(C)cc2)cc1 925447 HESICDJOGWOXAG-HXUWFJFHSA-N 487.629 5.624 0 40 JKAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 996408 FQVPBOQJLBQBID-MHZLTWQESA-N 494.591 5.521 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1OC(C)C 1013166 IXFMLHVBFMEPLR-ODCIPOBUSA-N 475.950 5.491 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)Nc4ccccn4)ncnc3c2c2c1CCCC2 1287997 HDQKBOCXTYBQAI-UHFFFAOYSA-N 463.632 5.443 0 40 JKAB Cc1ccc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 1320778 XNPNEXHWEMRKSO-UHFFFAOYSA-N 464.978 5.040 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccco2)N(C(=O)Cc2cccs2)c2ccc(C)c(F)c2)cc1 1353966 VTYNOXGXYLSMRG-AREMUKBSSA-N 492.572 5.431 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccccc4Cl)ccc3c2=O)cc1 1772218 KDUWNWZBBUYPJS-UHFFFAOYSA-N 476.834 6.845 0 40 JKAB biogenic COc1ccc(Oc2coc3cc(OCc4cccc(Br)c4)ccc3c2=O)cc1 1781900 TZPXHLYELLZDBD-UHFFFAOYSA-N 453.288 5.935 0 40 JKAB Cc1nc(SCC(=O)Nc2c(Cl)cccc2Cl)c2cc(-c3ccccc3)sc2n1 1896214 VVEIPZDYAIHNEJ-UHFFFAOYSA-N 460.411 6.704 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1c(OCC)ccc3ccccc13)Nc1ccccc1-2 2073913 UWWNUAMWRJANTI-AREMUKBSSA-N 486.641 7.266 0 40 JKAB CCCc1nc2sc3c(SCC(=O)c4ccc(Cl)cc4)ncnc3c2c2c1COC(C)(C)C2 2308697 NNDFWZJPODCICZ-UHFFFAOYSA-N 498.073 6.672 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccc(C)cc2)c1 2332455 BKEHBDCBLNKYSL-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB CC[C@@H](C)NC(=O)c1c(N)n(-c2ccc3c(c2)c2ccccc2n3CC)c2nc3ccccc3nc12 2392605 GWZDOAQFQODQCC-QGZVFWFLSA-N 476.584 5.812 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2c[nH]c3ccccc23)c1 2645752 VRHKYHPPYKNECQ-UHFFFAOYSA-N 483.553 5.184 0 40 JKAB COc1ccc(-c2csc3ncnc(OCc4ccc(Br)cc4F)c23)cc1OC 2652683 YCJDHOOWUDMHHK-UHFFFAOYSA-N 475.339 5.856 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n(-c3ccccc3)c(=O)c2c1C 2679283 SCAMEQOKAHXCIS-UHFFFAOYSA-N 490.437 6.102 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)c(C)c4)n2)Cc2cccc(C)c2O3)cc1 2691172 GAXWKGKRPYNWOQ-UHFFFAOYSA-N 481.621 6.805 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)NCCC1=CCCCC1 2726155 MEMMBFITRWMBID-GOSISDBHSA-N 476.602 5.150 0 40 JKAB CCc1c(C)sc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1C(N)=O 2742261 MUERKDVZWUWLNU-UHFFFAOYSA-N 494.414 5.948 0 40 JKAB Cc1cccc(N(C(=O)c2cc(Cl)cc(Cl)c2)C(=O)c2cc(Cl)cc(Cl)c2)n1 3241548 WMKUQUVADWUFBP-UHFFFAOYSA-N 454.140 6.491 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)C2c3ccccc3Oc3ccccc32)c2ccccc2)c1 3252009 FARPSZHZQWMDBX-NDEPHWFRSA-N 463.533 6.464 0 40 JKAB O=C(COC(=O)c1cccc(Oc2ccccc2)c1)Nc1ncc(C(F)(F)F)cc1Cl 3268436 SCXWAPDMRLYJEC-UHFFFAOYSA-N 450.800 5.342 0 40 JKAB O=C(Nc1nnc(Cc2ccccc2)s1)c1cc(-c2ccccc2Cl)nc2ccccc12 3306227 DEZMIPSUTLUBRK-UHFFFAOYSA-N 456.958 6.250 0 40 JKAB O=C(CSc1nc2scc(-c3cccs3)c2c(=O)[nH]1)NCCc1ccc(Cl)cc1Cl 3328646 LOOFPQZDMHUUSS-UHFFFAOYSA-N 496.466 5.471 0 40 JKAB CCOC(=O)Nc1ccc2c(COC(=O)Cc3coc4ccc5ccccc5c34)cc(=O)oc2c1 3379184 XJLNNOCITDTVJG-UHFFFAOYSA-N 471.465 5.547 0 40 JKAB Cc1ccc(-n2c(SCCCn3c(=O)[nH]c4ccccc43)nnc2-c2ccc(Cl)cc2)cc1 3440009 BXELUAKSANRQON-UHFFFAOYSA-N 476.005 5.722 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 3446395 AOFDDMAVDICCDF-UHFFFAOYSA-N 488.613 5.154 0 40 JKAB CCOC(=O)O[C@H]1C[C@@H]2C[C@H](OC(=O)OCC)c3cccc(Br)c3[C@@H]2c2ccccc21 5742955 XGZIXEADWJOTIM-LYARXQMPSA-N 489.362 6.433 0 40 JKAB Cn1c(C[S@@](=O)Cc2c(Cl)cccc2Cl)nnc1SCc1c(Cl)cccc1Cl 8642688 GTQJKKJLIHVOKW-MUUNZHRXSA-N 495.284 6.170 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 8749068 UDAUHUKTVPVCFW-HMAPJEAMSA-N 451.931 6.169 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 8832843 AMIUSMWQLLARGK-UHFFFAOYSA-N 479.945 5.355 0 40 JKAB CCOC(=O)c1sc2nc(-c3ccccc3)c3c(c2c1NC(=O)c1ccccc1)CCCC3 8837661 NKCIUPVNKWOYRY-UHFFFAOYSA-N 456.567 6.271 0 40 JKAB Fc1ccc(CNc2nnc(SCc3nnc(-c4ccc(Br)s4)o3)s2)cc1 8855867 MQGCXSPVDHLTQO-UHFFFAOYSA-N 484.401 5.456 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4cccc(C(C)=O)c4)nn3)s2)cc1 8875811 ZFIKXEFGKHEJRM-UHFFFAOYSA-N 490.610 5.518 0 40 JKAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(NC(=O)c2ccccc2)cc1 8965703 UVMFPXBZRUHERX-UHFFFAOYSA-N 492.988 5.275 0 40 JKAB Cc1ccc(-c2nn(CN3CCC(Cc4ccccc4)CC3)c(=S)n2-c2ccccc2)cc1 8986030 FCXSKWVWZUXSSJ-UHFFFAOYSA-N 454.643 6.291 0 40 JKAB Cc1cc(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc(C)c1Cl 9066016 ULFQRLDAIGTXSQ-UHFFFAOYSA-N 495.450 7.627 0 40 JKAB Cc1cccc(CSc2nc(-c3ccccc3F)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116375 KIIGGDKFPLOYAA-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB COc1ccccc1CCN1C(=O)N(c2ccccc2)[C@H](N(O)C(=O)Nc2ccccc2)C1(C)C 9144789 DDLDLHSJNRNWAK-XMMPIXPASA-N 474.561 5.208 0 40 JKAB CCCn1c2c(c(O)c(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)c1=O)CCCC2 9216662 CGJSLHCTBWATEC-UHFFFAOYSA-N 467.635 5.019 0 40 JKAB CC(C)COc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)CC2=O)cc1 9232328 SEGMBICMTCGCPG-XMMPIXPASA-N 471.553 5.167 0 40 JKAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)s1 9245469 KECMKKKFTDLSME-UHFFFAOYSA-N 482.968 5.695 0 40 JKAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 9245498 IMAGDBJVQYNLQP-MRXNPFEDSA-N 496.036 5.570 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)N1Cc1ccccc1 9355494 LBVJGKQIDJDRQO-NDEPHWFRSA-N 493.404 7.343 0 40 JKAB Cc1ccc(C)c(Cn2cc(SCC(=O)Nc3ccccc3C(F)(F)F)c3ccccc32)c1 9391756 JEFRPUOQORJKJI-UHFFFAOYSA-N 468.544 7.056 0 40 JKAB COc1ccc(-n2c(S[C@H](C(=O)N(C)C)c3ccccc3)nnc2-c2ccccc2Cl)cc1 9466042 KKIWBRNKXIOAAM-QFIPXVFZSA-N 479.005 5.518 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccc(C)cc3)n2C)cc1 9798199 FIGFJWCNEHAMIB-UHFFFAOYSA-N 464.616 5.186 0 40 JKAB O=S(=O)(c1ccccc1)c1nnn2c1nc(NCCC1=CCCCC1)c1cc(Cl)ccc12 9829974 YYTMXPMJWURTIF-UHFFFAOYSA-N 467.982 5.066 0 40 JKAB C[C@H](CC(=O)NCc1cccc(Br)c1)CC(=O)N(c1ccccc1)c1ccccc1 9849787 NDGRENSKKXFPKV-LJQANCHMSA-N 465.391 5.847 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5c[nH]c6ccccc56)o4)cc3)sc2c1 9988665 XUXQLCRHCZTTGE-UHFFFAOYSA-N 497.605 6.534 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccc(OC)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 10013869 WXTWOWUTTPBKTO-XCZPVHLTSA-N 458.558 6.125 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1cccc2ccccc12 10059083 NDBCNFIZNCPACL-HKBQPEDESA-N 457.529 6.000 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NC2CCCCCCC2)cc1)c1cccc(Cl)c1Cl 10335736 ZFRBKAOUEBAXTL-UHFFFAOYSA-N 483.461 5.802 0 40 JKAB CC(=O)N(c1nc(COC(=O)C2(c3ccc(Cl)cc3)CCC2)cs1)c1ccccc1F 11386554 PXAYEBSORUWVHA-UHFFFAOYSA-N 458.942 5.785 0 40 JKAB COCCn1c(SCC(=O)NCCC(c2ccccc2)c2ccccc2)nnc1-c1ccccc1 12352580 RSHFGCHOJKJGSL-UHFFFAOYSA-N 486.641 5.022 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 12553256 ILZJCBHGANRQMA-UHFFFAOYSA-N 464.974 5.784 0 40 JKAB O=C(Cc1csc(-c2cccc(Br)c2)n1)Nc1cc(Cl)ccc1N1CCOCC1 12553752 NCURYJXCMTUWPM-UHFFFAOYSA-N 492.826 5.244 0 40 JKAB FC(F)(F)Oc1ccc(Nc2nnc(SCc3cc(Cl)cc4c3OCOC4)s2)cc1 12622381 QKDMQZHLDZUFFI-UHFFFAOYSA-N 475.901 5.993 0 40 JKAB O=C(CSc1nc(CCc2ccccc2)nc2sc3c(c12)CCCC3)N1CCc2ccccc21 13027854 BUIVECFYGIIPOZ-UHFFFAOYSA-N 485.678 6.037 0 40 JKAB Cc1ccc(NC(=O)CN(C)[C@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 13041240 LJYYUGQAYUWIQJ-LJQANCHMSA-N 472.614 5.478 0 40 JKAB Cc1cccc(-c2nn(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)c(=S)n2-c2ccccc2)c1 13070074 OWBCKNBRZXXDSB-XMMPIXPASA-N 484.625 5.945 0 40 JKAB Cc1cccc(C)c1Nc1nnc(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)s1 13096963 PINKQDBPDLDNJS-UHFFFAOYSA-N 488.682 6.262 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccccc1F 13497882 BAQNLQBWPQQGAA-SANMLTNESA-N 480.605 5.662 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498625 JLHKLVKJZJZPAI-SANMLTNESA-N 486.620 5.038 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(F)cc2)cc1 13502335 SHSCLXLIEOJQRQ-VWLOTQADSA-N 461.537 5.066 0 40 JKAB CCCCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1cccs1 13505926 YMBUVZYZKIALMK-QHCPKHFHSA-N 456.633 5.047 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2C2CCCCC2)cc1 13526121 KNEMHKUTGRCULI-UHFFFAOYSA-N 491.661 5.578 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)S(=O)(=O)c1ccc(C)cc1 13585332 YGNZSNWDEQXDEV-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc(C)c1Br 13683713 UDRTXWUPIIHDIX-GOSISDBHSA-N 481.390 5.574 0 40 JKAB Cc1nc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1I 14272423 OKKRCQSUEKEFJX-UHFFFAOYSA-N 473.097 5.814 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc2ccccc2c1Br 14274839 GYYICCIKCVCJME-UHFFFAOYSA-N 483.309 5.757 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1ccc(C2CCCCC2)cc1 14278090 UALUZRXWABEFME-UHFFFAOYSA-N 482.624 7.992 0 40 JKAB COc1c(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc2ccccc2c1Br 14278758 JCALXXRGBKFBOD-UHFFFAOYSA-N 475.342 6.116 0 40 JKAB CCC1=Nc2ccccc2N=C(NC(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccc(OC)c(OC)c1 14608111 CMSQQHMJKHXGPX-RUZDIDTESA-N 471.513 5.172 0 40 JKAB CCOc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc(Br)c1O 15016738 RUIRUFQHFFBDGE-JTSKRJEESA-N 471.376 5.857 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3ccccc3c2=O)c1 15220734 WWBZEUAVNINJEQ-UHFFFAOYSA-N 459.571 5.050 0 40 JKAB CCCC[C@](CC)(CCCNC(=O)c1cccc(OC)c1)CNC(=O)c1cccc(OC)c1 16637622 GCMKVIIEPLODPS-HHHXNRCGSA-N 454.611 5.230 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1 16737317 LAYOLBQSDYFMTR-RUZDIDTESA-N 454.526 5.815 0 40 JKAB O=C(O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O 16931441 BSFWVEBVKWTPOI-SANMLTNESA-N 493.584 5.461 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC 17167208 XKEKBUGNZGDHGY-VYZAVGSRSA-N 468.575 5.164 0 40 JKAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 20036162 QTNTVMPZYUSZQW-LJQANCHMSA-N 452.576 5.073 0 40 JKAB Cc1ccc(CN(C)C(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)cc1 20107822 VBLJAZXWYCJESM-UHFFFAOYSA-N 491.440 5.540 0 40 JKAB COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1Cl 20454672 XSJFXVJRAKZZSS-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 20461239 ICJPFFXJVKBTFS-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB Cc1cc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2cc1Cl 20502783 KTNRWLONLXRMCU-UHFFFAOYSA-N 458.989 5.662 0 40 JKAB biogenic COc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 21306194 ZNPRILNXIUIUTA-AWEZNQCLSA-N 495.384 5.209 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1 21576254 XCVUVTRADBQGPC-OVCLIPMQSA-N 481.552 5.056 0 40 JKAB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(CSc4nc5ccccc5o4)nc32)cc1 21801352 UXCPKQGBEFUMLN-UHFFFAOYSA-N 456.531 5.127 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2)c(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C)nc2O)c1 21882758 GQDGSTNATGSRJT-GOSISDBHSA-N 499.596 5.233 0 40 JKAB CCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1 22073641 LEQSXQZIGKLAEG-DLHGZHJBSA-N 454.054 7.012 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430943 FGUTYSDJNYUGIB-HSZRJFAPSA-N 456.995 5.111 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c(C)c1 22539599 ALKPRBJDIKFLSG-RPLLCQBOSA-N 492.685 5.304 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 22707771 FVFDXNWOZYIFQK-QFIPXVFZSA-N 471.601 5.180 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c(C)cc1I 22754182 LIQMRDWIOUODMG-UHFFFAOYSA-N 494.785 5.841 0 40 JKAB O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCN(c2ncnc3sccc23)CC1 24974185 LHILXQJVZBXFOF-UHFFFAOYSA-N 492.029 5.584 0 40 JKAB O=C(CN1C(=O)CCOc2ccccc21)Nc1nc(-c2cccs2)c(-c2cccs2)s1 26768584 QKQIUTYYSYUNAA-UHFFFAOYSA-N 467.597 5.354 0 40 JKAB CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(C)C)c1 26843705 LWRNLWBYBQPIAU-UHFFFAOYSA-N 496.639 6.587 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 32093629 UEIMYHUQYHIYFF-FQEVSTJZSA-N 497.220 5.181 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c(Cl)c1 32116640 XRRJVGBOMWKYJZ-UHFFFAOYSA-N 457.711 6.177 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)COc2ccc(C(C)(C)C)cc2)cs1 32910330 UCEXJRWDDUTNMU-UHFFFAOYSA-N 452.576 5.052 0 40 JKAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc4c(c3)Cc3ccccc3-4)n2)cc1OC 33000150 WCEMTSKUYAGOKE-UHFFFAOYSA-N 455.514 5.286 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2c(-c3ccccc3)cn(C)c2c1=O 33114466 OYSLMRBWGHCXBV-UHFFFAOYSA-N 484.984 5.335 0 40 JKAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S 35039570 IMHURDCCFLGASF-XAJRUKRBSA-N 476.019 5.764 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 35363351 YLRNSSOWZGGXHD-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB COc1ccc(NC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)cc1Cl 35533753 LMCKHHZIBLXVLQ-UHFFFAOYSA-N 498.033 5.042 0 40 JKAB COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)c(OC)c1 35851802 IGKNYERIRUINBP-USOMCTOXSA-N 474.601 5.164 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4cc(Cl)ccc4OC)cc3)s2)cc1 39767323 LSEHEKZKZJNDII-UHFFFAOYSA-N 494.960 5.380 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)c1ccccc1 57487886 BMXTZFZEUJENJH-UHFFFAOYSA-N 455.992 5.246 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640799 LERCDPCXMUMFMS-SANMLTNESA-N 470.621 5.400 0 40 JKAB Cc1cc(-n2c(SCC(=O)NCc3ccc(F)cc3Cl)nc3ccsc3c2=O)ccc1F 67217801 ZMXZODJIDCTVHO-UHFFFAOYSA-N 491.972 5.096 0 40 JKAB COc1cccc(-n2cc(-c3nc(-c4cccc(Br)c4)no3)c3ccccc3c2=O)c1 67245197 TURPLZHPUJNCLD-UHFFFAOYSA-N 474.314 5.479 0 40 JKAB Cc1ccc(-n2cc(-c3nc(-c4ccc(F)c(Br)c4)no3)c3ccccc3c2=O)cc1C 67245320 UDCGLSGQNKZXOS-UHFFFAOYSA-N 490.332 6.226 0 40 JKAB CC(C)(C)c1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCC(=O)c2ccccc2)cc1 96398720 IAOBMHZJVVUXSY-NMWGTECJSA-N 475.588 7.059 0 40 JKAB CCOc1ccc(NC(=O)N2CCC3(CC2)N=C(SCC)C(c2ccc(OC)cc2)=N3)cc1 96399235 WSTBKOGKIUNLCW-UHFFFAOYSA-N 466.607 5.072 0 40 JKAB CCOc1ccc2c(c1)c1nnc(-c3ccc4c(c3)OCO4)c-1cn2Cc1ccc(Cl)cc1 101488873 UGVHNIAEVHLGKO-UHFFFAOYSA-N 457.917 6.032 0 40 JKAB COc1cccc([C@@H]2C=C(c3cccc(Br)c3)Nc3nc4ccccc4n32)c1OC 102794838 XIBZEKUZTFBOJJ-NRFANRHFSA-N 462.347 5.872 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 103031919 OTIGFLZOVOYDKJ-YJPQMCDFSA-N 481.445 5.278 0 40 JKAB CCc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(C)C(=O)[C@@]2(CC)C(c2ccccc2)=C1c1ccccc1 103561101 NBVIIJGHGFYGBM-PDPQZYGGSA-N 475.588 5.965 0 40 JKAB CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2)C1CCCCC1 104285370 FRQRNPFFMPAKLL-JZJYNLBNSA-N 470.569 5.375 0 40 JKAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CCC)C(=O)O)C2=O)cc1OCC 110708328 OCUQJMZHAGSDOP-WDUNQMNWSA-N 493.691 6.279 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)Nc1cc(Cl)ccc1Cl 138944196 PMRUKGRKUAEENR-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222673339 LCADYRJHGXTCPS-SANMLTNESA-N 463.021 5.295 0 40 JKAB CSc1ccc(S(=O)(=O)NCc2ccc3ccccc3c2)cc1C(=O)N1CCCCCC1 222791785 CQPNLLFTCGGPLO-UHFFFAOYSA-N 468.644 5.056 0 40 JKAB O=C(NCc1cccnc1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223136888 KOTROCVEDAKLTB-MUUNZHRXSA-N 498.026 5.234 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccccc1 223395466 NFFPIQDAUYALNQ-DNQXCXABSA-N 489.442 5.808 0 40 JKAB COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223425587 HENAVQSLBYECDH-MHZLTWQESA-N 479.020 5.195 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 223464404 QYSLOHMAXIDMMD-BKMJKUGQSA-N 493.047 5.582 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 223536055 PDDFBYQGEDBQEB-CJFMBICVSA-N 497.010 5.413 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c2ccc(C)c(C)c2)cc1 223555918 ZSNCJBXZLFWNMI-UHFFFAOYSA-N 498.604 6.345 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 223596013 AUVKZSPCASRQLL-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 223610574 KXKKCGSXFNIABO-HSZRJFAPSA-N 461.071 5.605 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223856759 MRWMMANZOBNOJG-HXUWFJFHSA-N 457.014 5.120 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223868198 GBFOBSXCOXQSEA-HXUWFJFHSA-N 456.627 5.152 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccccc3)o2)N1c1ccc2c(c1)OCO2 224027724 IFVHQBXYTCMBIY-DNQXCXABSA-N 473.579 5.732 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1C 224099963 MRJOUEJYLDNBQE-NDEPHWFRSA-N 486.656 5.465 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224120165 CQLWBQYDASHCFE-HSZRJFAPSA-N 459.055 6.059 0 40 JKAB COc1ccc(OC)c([C@H](C)NC(=O)COc2ccc(C(C)(C)C)cc2Br)c1 224222673 FSLZMMRDDAZDRH-AWEZNQCLSA-N 450.373 5.020 0 40 JKAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1SCc1ccc(Cl)cc1 224241377 QYKJJRYAPVNYHP-RUZDIDTESA-N 466.046 7.307 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224340886 OCNKCPMVQHQPQH-SFHVURJKSA-N 465.421 5.179 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224342479 IGAQOLMLWOQDSY-HHHXNRCGSA-N 491.075 6.136 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 224377032 UWLIKKZDTSORDL-GOSISDBHSA-N 479.448 5.685 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 224450800 CMULEDBCFWPYKP-QFIPXVFZSA-N 463.405 5.238 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 224546909 RBQHWYZDUIHGDW-DNQXCXABSA-N 496.419 6.834 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 224567765 UBYODGWTMMDARM-XMMPIXPASA-N 489.081 5.448 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C)c(Cl)c2)o1 224584920 XZWYFODGRVYWQK-LOSJGSFVSA-N 476.001 6.489 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(Oc2ccccc2)cc1 224629200 OUGSVUGEZNZFGC-IZLXSDGUSA-N 489.604 6.237 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)c1cc(Cl)cc(Cl)c1 224738563 OHAJJKJNTGSKPS-UHFFFAOYSA-N 469.434 5.270 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1C 224867166 XAGGNKHJTQXGFL-IBGZPJMESA-N 475.460 6.019 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 224881046 GZFVUFRYYCIYGS-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)c1 224881844 TULMGPQOHZVSDY-XZOQPEGZSA-N 491.956 5.576 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1C 225165866 PMMAMLYVFAGJEQ-SXOMAYOGSA-N 499.615 5.845 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1 225354093 HMXVYAGTPXDFLA-UIOOFZCWSA-N 455.583 6.306 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)ccc1C 225482405 YRPDWCGKEFKILU-MHZLTWQESA-N 490.619 5.378 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 225524356 TUIUGYHVCYAJBT-VWLOTQADSA-N 481.061 5.268 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225610894 AEOJNGYONZMBKM-HTAPYJJXSA-N 465.034 5.434 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 225615487 KUKARKVLJABKNX-XXBNENTESA-N 461.071 5.604 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225642208 WVGYFQPHBBXUQK-HSZRJFAPSA-N 473.375 5.061 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 225669152 BWTWWHMHSOQKIW-VGOFRKELSA-N 481.489 5.949 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 226019615 AVNVCUICXWFPKE-QGZVFWFLSA-N 489.424 5.162 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2nc1O)C(=S)N[C@H](C)c1ccccc1 253616929 XYVQEATUUZJMBO-BWKNWUBXSA-N 476.690 5.479 0 40 JKAB Cc1ccccc1CN(CCc1c[nH]c2ccccc12)C(=O)COc1ccc(Cl)cc1C(=O)O 257324012 WMUWCOJHNQFMRV-UHFFFAOYSA-N 476.960 5.478 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccccc3OCc3ccc(C(=O)O)cc3)N21 260753045 BAAYCKPHQVCBPA-FOVJLYNBSA-N 459.571 5.338 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1C[C@H]1CCCO1 260918035 KTIOPFBMYLELRV-RTOPAQNCSA-N 474.413 5.800 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccn(C)c3)cc2Cl)C1 260925532 VHSLFQCOSFMJMK-SXYAGZLHSA-N 480.081 5.733 0 40 JKAB Cc1cccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3Cl)cc3cc(Cl)ccc32)c1C 408581737 UDPJYSMDXBGHQI-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Oc1nc(CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)nc2sc3c(c12)CCCC3 408583937 YWQSJVIEJMLNBB-UHFFFAOYSA-N 474.533 6.044 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)c2ccccc2)cc1 408615736 CPMVOAPJHGIQOZ-UHFFFAOYSA-N 488.565 5.322 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)O)o2)cc1 408634340 PWCQKRHQGZDWSR-MOSHPQCFSA-N 496.928 6.045 0 40 JKAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408643463 PMUKCGUVLIVJEZ-PKOBYXMFSA-N 479.374 5.790 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Cl)cc2Cl)C(=O)c2ccc(Cl)cc2)cc1 408685656 PRDUAFWZGOZMPK-JOCHJYFZSA-N 495.811 6.253 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(F)cc2)cc1 408694341 JFNJZMYIKOISHO-UHFFFAOYSA-N 494.526 6.517 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)cc1 408749606 IACMHMLIFXCAQK-ROUUACIJSA-N 465.600 5.015 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1 408819022 WIOCQVVTUMWKEX-UHFFFAOYSA-N 455.899 5.070 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408972525 DGWZXYNNEOGUPY-VWLOTQADSA-N 450.991 5.717 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC(=S)N1 408984228 FTQFFWGYFNNLKV-QFIPXVFZSA-N 465.663 5.727 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2c(C)cccc2C)=N[C@H]1c1ccccc1 408988100 GWHUQQROHYHDIK-SANMLTNESA-N 499.636 5.650 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N1c1ccccc1 409015751 QJRVTOAPMMFYPX-UDWIEESQSA-N 457.288 5.809 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1ccccc1 409024057 SVMQIDJEHFMTGU-VXLYETTFSA-N 462.365 5.481 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O 409051696 BHDZOQBTGXAMTC-ZDLGFXPLSA-N 450.329 5.612 0 40 JKAB Cc1cc(-c2ccc(Cl)cc2)n2nc(-c3cccc(Br)c3)c(-c3ccccc3)c2n1 409068920 UQCFSRXMTIUOAE-UHFFFAOYSA-N 474.789 7.455 0 40 JKAB Cc1ccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)c(C)c1 409109978 OWYSWCSVRSERGY-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB Clc1cccc(COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Br)c1 409115008 GKDIQFRSRPVDQI-UHFFFAOYSA-N 494.816 8.086 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409119364 UAFBMCGQOQUDMT-UHFFFAOYSA-N 450.793 7.463 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cn(CC(=O)N3CCCCC3)c12 409123297 FVGUZHCOIQMKFW-JLPGSUDCSA-N 487.625 5.453 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(CC(=O)N3CCCCCC3)c12 409128634 FYCAZBCIUUBJNB-STZFKDTASA-N 453.608 5.051 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Br)c1OC 409148267 PGQBWMAHXKZSNG-GZTJUZNOSA-N 454.386 5.473 0 40 JKAB Cc1ccc(OCc2nn(CC(=O)Nc3cc(C)c(C)cc3Br)c(=S)o2)cc1 409163440 ROLDKKRNZZQXHN-UHFFFAOYSA-N 462.369 5.111 0 40 JKAB O=C(NCCSCc1ccco1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409172495 JLLKLVVDFGXQDI-GNANYNKOSA-N 458.627 6.239 0 40 JKAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409334710 IDRNSWXPPPIZCQ-LALQNZDNSA-N 460.618 6.044 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 409382006 XDKPZPOPGDCNPQ-UHFFFAOYSA-N 470.476 5.390 0 40 JKAB C[C@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1 585266282 FTZHGYIMLFDNAP-NDEPHWFRSA-N 495.978 5.575 0 40 JKAB C[C@@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 585266351 RFLQPCUPHVLJGM-HHHXNRCGSA-N 463.961 5.046 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC[C@H](Cc4ccc5ncccc5c4)CC3)c2C)cc1 643587119 VWGWWAUCVKECML-QHCPKHFHSA-N 464.609 6.704 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)Nc3ccc(OC)cc3)cc2c1 879304 COBNPYUGGIQSHN-UHFFFAOYSA-N 473.598 5.335 0 40 JKAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl 1011183 DBHDIOYDMWNFDI-ZDLGFXPLSA-N 466.342 5.172 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 1353898 AQUBBSASJGSCAV-RUZDIDTESA-N 494.638 5.349 0 40 JKAB O=C(NCCC1=CCCCC1)c1ccc(-n2nc3c(c2-c2cccc(C(F)(F)F)c2)CCC3)cc1 1390530 KRWMTIFNHGNEQQ-UHFFFAOYSA-N 479.546 6.667 0 40 JKAB Cc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)[C@H](c4ccccc4F)C3=C(O)C2)cc1 1409027 FONMMFZSDPCAHI-PRAQEBQASA-N 498.554 6.549 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N(c1ccccc1)c1ccccc1 2074018 PTLQCHZBLLLAIS-UHFFFAOYSA-N 497.023 7.045 0 40 JKAB COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)c(Cl)ccc23)cc1 2079546 ZLEUZVXOHLGORR-UHFFFAOYSA-N 459.929 6.220 0 40 JKAB O=C1OC(c2cccs2)=N/C1=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 2092529 DGWIEONHVOJRMU-KQWNVCNZSA-N 467.546 6.251 0 40 JKAB CCOP(=O)(Cc1c(Oc2ccccc2)c2ccccc2n1S(=O)(=O)c1ccccc1)OCC 2182808 CXQDCJLUFMRZRD-UHFFFAOYSA-N 499.525 6.437 0 40 JKAB Cc1ccccc1N1CCN(c2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)cnn23)CC1 2199893 AMNHRPHYIYSIFL-UHFFFAOYSA-N 460.025 5.982 0 40 JKAB COc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2nc(NC(=O)CCc3ccccc3)nn21 2231735 ALEZHCJDQJGEES-PKTZIBPZSA-N 487.991 5.658 0 40 JKAB CC(C)(C)c1ccc(C(C)(C)C)c2c1OC1(O2)Oc2c(C(C)(C)C)ccc(C(C)(C)C)c2O1 2272553 FCLCDPKMFPYZKH-UHFFFAOYSA-N 452.635 7.731 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccccc2F)cc1OC 2413611 NDWBFDGNJVAWCN-DEOSSOPVSA-N 493.918 5.391 0 40 JKAB CCOc1cc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2435808 KKWGKHRFDNVIQI-VWLOTQADSA-N 489.955 5.913 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccc(Cl)cc2)cc1 2446212 JROSFIRHTLOTHG-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB C[C@@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)c1ccccc1 2736374 QHSXYZNFOLYWOC-CYBMUJFWSA-N 489.295 5.669 0 40 JKAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccc(Cl)c(C(F)(F)F)c1 3217032 CDSMSBRLQGHXFT-UHFFFAOYSA-N 474.822 5.963 0 40 JKAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COc1ccc(Cl)cc1C 3226316 GVXAKUQSWVQFGM-UHFFFAOYSA-N 464.370 6.225 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)C(=O)Nc1ccc2c(c1)OCO2 3287627 NLBXHXOEUZPCRX-QGZVFWFLSA-N 492.645 6.206 0 40 JKAB CCC[C@@H](CNC(=O)CSc1nn(-c2ccccc2)c(=S)s1)c1ccc(Cl)cc1Cl 3302641 IICMEGABCYRUFL-AWEZNQCLSA-N 498.526 6.762 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cccnc1 3346961 YGGWIUVWPBBTLI-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC)n2-c2c(C(C)C)cccc2C(C)C)c1 3442704 XGMAXIMMMWXITD-UHFFFAOYSA-N 486.707 5.934 0 40 JKAB Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3Cl)c2)s1 3518889 RRCXZSNCMOMSHJ-UHFFFAOYSA-N 499.017 5.148 0 40 JKAB CC(=O)O[C@H]1C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@@]32[C@H]2CC[C@]3(C)C(=CC[C@@H]3c3ccoc3)[C@]12C 5463726 PIMPQSZXVWOOQX-VAJCJLFTSA-N 468.590 5.178 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)Nc4cccc(C)c4)c(N)c23)cc1 8441452 LJWIXGYRIRFYOT-UHFFFAOYSA-N 479.605 7.090 0 40 JKAB CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 8755891 UJIZHBFZYXZOBG-FQEVSTJZSA-N 459.977 5.852 0 40 JKAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)c(OC)cc1Cl 8810468 YEHZLFYEWWAQPL-UHFFFAOYSA-N 499.347 5.203 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2Cl)CC1 8831748 XTFNHVUKAZWNTQ-UHFFFAOYSA-N 466.832 5.466 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1 8869319 YESVHFSBHVHBST-UHFFFAOYSA-N 468.465 5.361 0 40 JKAB CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(Cc2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 8871070 LDYUPFQVUAMVCB-QGZVFWFLSA-N 497.565 6.178 0 40 JKAB CCCCCC1CCC(c2ccc(-c3noc(-c4cccc(Br)c4)n3)cc2)CC1 8983824 BYHAXBXAZLMGQC-UHFFFAOYSA-N 453.424 8.020 0 40 JKAB CCn1c(S[C@@H](C)c2nnc(-c3ccccc3)o2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9056255 YUYGSHPKMBUFIB-KRWDZBQOSA-N 497.646 5.134 0 40 JKAB C[C@@]12C(=O)N(c3cccc(OC(=O)Cc4ccccc4)c3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 9203386 IQGDEBPMDLCYPU-GIBRSOSUSA-N 499.566 5.621 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 9210395 KPWQILRCEXMZFN-VWLOTQADSA-N 454.526 5.815 0 40 JKAB Cc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5cccnc5)nc4c32)cc1 9267139 SARZYFFJDIYQSV-HSZRJFAPSA-N 471.524 5.275 0 40 JKAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccccc2)cc1 9291980 QMEZGHFRHUTXKI-QHCPKHFHSA-N 473.912 5.021 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 9307984 SBDPAQAQTSXNSQ-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB Brc1ccc2c(c1)[C@@H]1CC(c3ccncc3)=NN1C1(CCC(c3ccccc3)CC1)O2 9331767 REUHLMIYAUZFCC-DTDTVYEOSA-N 474.402 6.442 0 40 JKAB FC(F)(F)c1ccc(NC(=S)N2CCn3cccc3[C@@H]2c2ccc(Cl)cc2Cl)cc1 9391149 DGCKXROALJKBEZ-IBGZPJMESA-N 470.347 6.616 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1c(OCc2ccccc2)ccc2ccccc12 9444248 MDSZTULXIMXYCI-MUUNZHRXSA-N 494.616 5.912 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1ccc(-c2nccs2)cc1 9467582 QDHYFLBYNZCFCA-FQEVSTJZSA-N 495.605 5.118 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(F)c(F)c3)nnc2-c2cccc(OC)c2)cc1 9562200 GJKYRFDOKLFFRI-UHFFFAOYSA-N 467.497 5.205 0 40 JKAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1 9597868 RJEDRZBMQBCXGN-UHFFFAOYSA-N 485.327 5.491 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(CC(=O)c2cccs2)c2cc(Br)ccc21 9614513 GVJDZBOPYWHAHM-RUZDIDTESA-N 498.442 5.950 0 40 JKAB Cc1ccnc(O[C@H](C(=O)O)C(OCc2ccccc2)(c2ccc(F)cc2)c2ccc(F)cc2)n1 9659645 CMPQWRDNJUNPST-XMMPIXPASA-N 476.479 5.056 0 40 JKAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccccc1Sc1ccccc1 9671898 WCSRLYUUWIIKDJ-UHFFFAOYSA-N 493.588 5.272 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C(C)C)cc3)c3ccccc3c2=O)cc1 9855625 YCANPCNZBXRALU-UHFFFAOYSA-N 452.554 5.557 0 40 JKAB CCCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1 11566026 AHBOUMAUSJSCSI-UHFFFAOYSA-N 458.668 5.425 0 40 JKAB Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc3c(c(-c4ccc(Cl)cc4)c12)CCCCC3 12250512 MVPXAQGZQYZDKG-UHFFFAOYSA-N 465.981 6.859 0 40 JKAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2cc(C)ccc2C)CC1 12414892 YNURSKCEQZBJPU-UHFFFAOYSA-N 498.670 5.028 0 40 JKAB Cc1cc(NC(=O)COc2ccc3ccccc3c2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1 12442346 MRPQRIDHLUJCLQ-UHFFFAOYSA-N 484.537 5.204 0 40 JKAB CCc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1Cl 12474019 MSEPZRPAYQWWPJ-UHFFFAOYSA-N 496.011 5.965 0 40 JKAB Cc1cc(S[C@@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)nc2ccccc12 12659428 UWDAQFFASNRJNA-HSZRJFAPSA-N 486.946 7.688 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1cccc2ccccc12 12683983 MYNOSRGPOZBWEB-CYBMUJFWSA-N 453.365 5.507 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccco1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1cccc(O)c1 12703706 LQRYETYVXLSPSD-SANMLTNESA-N 469.541 5.427 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)o1 12772948 IXEOPKZWEDTBBZ-RHSMWYFYSA-N 498.561 5.473 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccccc2Br)o1)c1cccc2ccccc12 12787659 JWAYPEBYZPRMNU-UHFFFAOYSA-N 468.376 5.798 0 40 JKAB Cc1ccc([C@@H]2CN3C(=O)CN(CCCc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12878955 HKNVWQBJMFUEBE-FKAPRUDGSA-N 477.608 5.141 0 40 JKAB biogenic C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 13071017 AJGIJUBRDWMNHD-IRXDYDNUSA-N 454.617 5.535 0 40 JKAB COc1ccc(OC)c(/C=C/C(=O)NC[C@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)c1 13130420 IRXZHCPMILREAX-XAJMEMKASA-N 469.585 5.213 0 40 JKAB O=C1/C(=C\Nc2ccc(Cl)c(Cl)c2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 13304372 XDDILZXJEROLSD-VBKFSLOCSA-N 477.269 6.652 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccs1 13497651 ZPBQJJMLEMDRCE-XMMPIXPASA-N 468.644 5.190 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cc(C)ccc4OC)n12)CC[C@H](C)C3 13499834 RDRAJWHEJJPZQO-AWEZNQCLSA-N 481.647 5.074 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13501064 OHCFFJCQWCCPTM-JOCHJYFZSA-N 450.631 5.172 0 40 JKAB COc1cccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 13502316 SLRRSZIPBPKJQU-RUZDIDTESA-N 461.537 5.066 0 40 JKAB COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 13536106 SSEANXOSIDUMBM-CPJSRVTESA-N 450.922 5.608 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4ccccc4c3)c2)cc1 13628103 AOYGTKHCKQJRKT-UHFFFAOYSA-N 452.554 6.407 0 40 JKAB Clc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)c(Cl)c1 13751311 FKGZBCVBHMNLPF-PXNSSMCTSA-N 454.140 7.136 0 40 JKAB O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OCc2ccc(Br)cc2)cc1 13926235 PAJMSHCDBHPNSC-MTJSOVHGSA-N 452.279 5.512 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)ccc1OCc1ccccc1Cl 13928618 STICRUZSVLPWRR-JAIQZWGSSA-N 498.760 6.035 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2C)c1 14155904 IFWFPJHMZFENRQ-UHFFFAOYSA-N 489.062 5.588 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(F)cc2)cc1 14165725 HIKNINGROHETEI-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)c(F)c1F 14272215 PEHXYDFIRQSXGC-UHFFFAOYSA-N 464.802 6.274 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)cc3)cc2)cc1 14396722 IXJBRESNOLHYTP-UHFFFAOYSA-N 479.602 5.129 0 40 JKAB COc1ccccc1NC(=O)c1nc(SCc2ccccc2C)ncc1Sc1ccc(C)cc1 15860657 OHTRMYQYSIXCNQ-UHFFFAOYSA-N 487.650 6.798 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(O)c(I)c2)N3)C1 15945783 LMQKLEBWAWGSFI-KZULUSFZSA-N 496.414 6.028 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(CC)C4)N2)ccc1OC(=O)c1ccc(C)cc1 15947267 SGYVOQDRWXHVFQ-XMMPIXPASA-N 491.613 5.481 0 40 JKAB COc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccc(Cl)cc1 16195447 MGRYRXDOVCJJSG-UHFFFAOYSA-N 499.836 6.504 0 40 JKAB Cc1c(Cl)cc(NC(=O)COc2ccc(CC(C)(C)C)cc2CC(C)(C)C)c(O)c1Cl 16249853 UYGUAWKCILTJSY-UHFFFAOYSA-N 466.449 7.202 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)cc1Cl 16312741 RNXJLOZJBRRPPK-UHFFFAOYSA-N 462.958 5.857 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccccc3Cl)nccn2n1 16842380 MUBOLBPPIVTITF-UHFFFAOYSA-N 466.994 5.959 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(OC)cc3)nccn2n1 16842386 DMKQSFMOXCARJV-UHFFFAOYSA-N 462.575 5.315 0 40 JKAB Cc1ccc(N2CCN(C[C@H](O)COc3ccc4cc(Br)ccc4c3)CC2)cc1Cl 19831903 UUMUORSYBIIBJE-QFIPXVFZSA-N 489.841 5.126 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 20042758 VYYKEYDNNRTWON-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20107957 AQVXSAWZGQJHLE-SANMLTNESA-N 498.620 5.242 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cc(C(=O)O)c(Cl)cc1Cl 20151104 KYOCKSYOAAHHLB-DUXPYHPUSA-N 471.123 6.910 0 40 JKAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 20458725 AFABVMKEDBUPFY-JOCHJYFZSA-N 472.994 5.554 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1cc2nn(-c3ccc(F)cc3)nc2cc1C 20611106 NDVLNHYXIYIAQD-UHFFFAOYSA-N 469.314 5.200 0 40 JKAB Cc1cccc([C@@H]2CC(=O)c3cn4nc(SCc5ccc(Br)cc5)nc4nc3C2)c1 20796104 PGDIWFFWFVPEDN-KRWDZBQOSA-N 479.403 5.400 0 40 JKAB CCCOc1c(Br)cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc1OC 21600950 KBIBQDLPDODCHQ-IBGZPJMESA-N 492.801 5.153 0 40 JKAB COc1ccc(CNCc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1 22076735 FRTKQHROQWCTGU-UHFFFAOYSA-N 476.798 5.989 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)cc1Cl 22275090 PSSADYXSFIESJY-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22430314 RTAUNWBDUQVOPM-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1 22531298 PFLMLODHCNPYQN-UHFFFAOYSA-N 450.991 7.066 0 40 JKAB COc1ccccc1N(CC(=O)Nc1c(C(C)C)cccc1C(C)C)S(=O)(=O)c1cccs1 23053485 LARKSWOMLCAMRK-UHFFFAOYSA-N 486.659 5.838 0 40 JKAB Clc1ccc([C@H](c2ccccc2Cl)n2nnnc2C2(N3CCOCC3)CCCCC2)cc1 25178106 XBYBUGVPTVRUCB-JOCHJYFZSA-N 472.420 5.109 0 40 JKAB O=C(CSc1nnnn1-c1ccccc1)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 25355560 VGECNXWPCATWBV-SANMLTNESA-N 490.592 5.286 0 40 JKAB Cc1sc2ncnc(SCC(=O)N3CCc4sccc4[C@H]3c3ccccc3)c2c1C 25897003 ZUDDULKPWUTJQW-OAQYLSRUSA-N 451.642 5.636 0 40 JKAB CCCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 27743456 GQUNIUDOBOZHSR-LJQANCHMSA-N 470.418 5.002 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cccc(C)c2C)c1 28247849 ZMZICQCDOPHEKI-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1 32910198 CDOASYFWYNFBPR-UHFFFAOYSA-N 452.576 5.187 0 40 JKAB CCCOc1ccc(-c2noc(Cc3nc(-c4ccc(Br)cc4)cs3)n2)cc1 33171468 MDJXANPHHJEALB-UHFFFAOYSA-N 456.365 6.002 0 40 JKAB O=C1C[C@@H](c2ccc(Br)cc2)N[C@@H](c2ccc(Br)cc2)[C@H]1c1ccccc1 33901423 GWXVHIWWZSJFAP-PMVMPFDFSA-N 485.219 6.340 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1ccc(F)cc1 35311662 VCIOJSGLBCUFHG-UHFFFAOYSA-N 453.568 5.148 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccc(-c2cccc(Cl)c2)o1 35386157 AXFPJCOKQCXAGF-UHFFFAOYSA-N 474.413 6.371 0 40 JKAB CCc1cccc2c(/C=C3/C(=O)N(CC)C(=S)N3C)cn(Cc3ccc(Cl)c(Cl)c3)c12 39556665 GOQWEBHIEIXZIJ-MTJSOVHGSA-N 472.441 5.979 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)no2)cc1 46086907 LBEIUTFQRRCECM-UHFFFAOYSA-N 469.566 7.050 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1ccc2c(c1)CCC2 57488006 FFGPJYMRRYPJCU-UHFFFAOYSA-N 468.003 5.320 0 40 JKAB NC(=O)c1cc(NC(=O)Cn2c(-c3cccc(Cl)c3Cl)nc3ccccc32)ccc1Cl 62595365 XFVWLRPQMIDJRH-UHFFFAOYSA-N 473.747 5.401 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCCc3ccc(Cl)cc3)nc3ccsc3c2=O)cc1C 67216398 CLOSJUVVSHYRIK-UHFFFAOYSA-N 484.046 5.168 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccc(N(C(=O)OC(C)(C)C)C(C)C)nc2)cc1 72214897 HVOCPXBDOJIXSP-QFIPXVFZSA-N 473.639 5.456 0 40 JKAB CC(C)(C)OC(=O)N1CCN(c2ncccc2[C@H]2CCCCN2C(=O)OCc2ccccc2)CC1 72216493 QHZLQEAVCLNCFY-HSZRJFAPSA-N 480.609 5.003 0 40 JKAB O=C(N[C@H](C(=O)O)c1ccccc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 95748945 PRXOWODXWIBSPY-NRFANRHFSA-N 457.404 5.250 0 40 JKAB CC(C)(C)C1=C[C@@]2(C(C)(C)C)[C@H]1[C@H]1C=C[C@H]2n2c(=O)n([C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)c(=O)n21 101050332 YCUICLKUNQFEOC-HKHNCCSPSA-N 451.655 5.499 0 40 JKAB Cc1cc(=O)oc2c(C)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)ccc12 101968965 UTWWJRALOAMHEY-TYKWCNGQSA-N 463.530 5.048 0 40 JKAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 102734554 GZLGLBXVRQSDAT-RZUBCFFCSA-N 453.325 5.353 0 40 JKAB CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@]21C(=O)NC1CCCCC1 103009883 LBTBSRAMPLSCLN-LPPUWEFUSA-N 451.950 5.071 0 40 JKAB CN1/C(=C2/C=NN(c3ccccc3)[P@]2(=O)Nc2cc(Cl)ccc2Cl)C(C)(C)c2ccccc21 103443254 UTGWVFYVONFUCS-MPRJCJQESA-N 497.366 7.744 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccc(F)cc1Cl 106734653 YZHAJFAHDOGCMX-JJFYIABZSA-N 471.912 6.434 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(I)cc4)C3=O)c[nH]c12 106751704 OFJREZTUTHLWEU-ZDLGFXPLSA-N 488.350 5.571 0 40 JKAB Fc1ccc(Cl)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 106937265 QBSZWYRITOAXKI-RBBKRZOGSA-N 457.730 6.484 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)c1 108996494 LUIPGOSTVGNVTH-UHFFFAOYSA-N 455.366 7.021 0 40 JKAB CC[C@@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118916901 IZEUIYYDWBKERE-IGVRDTFRSA-N 454.739 8.372 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)c1OCc1ccc(Cl)cc1 214383075 LKCFDVRSQNJLSK-LPYMAVHISA-N 483.948 6.303 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc(Br)c1OC 215188608 SFYFYEOWQFAYBX-LZYBPNLTSA-N 486.746 5.495 0 40 JKAB CC(C)Oc1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 216364062 GDERNZYNRKTPBP-HHHXNRCGSA-N 495.044 5.831 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222862669 WJFNYNLUFCYTIF-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222932368 BTZPLGRHLRVKLT-CQSZACIVSA-N 473.853 5.433 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223008577 WDPHOILZPPRIGA-GOSISDBHSA-N 491.503 6.556 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccco1 223356802 IISARGGMMZCVCQ-FCHUYYIVSA-N 479.403 5.401 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1C 223418340 RNWZRKUWENVWTA-HXUWFJFHSA-N 485.049 5.722 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1C 223423382 OISOJZRHZQWUCG-AWEZNQCLSA-N 477.841 5.215 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1C 223424167 NYSZRAVCEUFFEG-LEAFIULHSA-N 486.656 5.545 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223430950 DZAMDPOJVJPYNP-KAYWLYCHSA-N 483.641 5.120 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 223762917 YWZJABVAUKMRPU-BCHFMIIMSA-N 499.001 5.716 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223826570 YJJZSJMJOIEPRO-SVBPBHIXSA-N 483.641 5.514 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223828871 UGUJMJFZDYBKSS-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 223874505 RGSPTAMBFVYUOO-XZOQPEGZSA-N 482.392 6.531 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1Cl 223876814 JSXCIAZBUCYXGP-DNQXCXABSA-N 461.974 6.186 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 223887502 NUHMCYVDGBOTMY-RPBOFIJWSA-N 496.665 5.725 0 40 JKAB Cc1cccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 223914309 FVFHSQGWFFWAGF-UHFFFAOYSA-N 451.032 5.175 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224319553 BASUZPJMPYTETN-AREMUKBSSA-N 493.047 5.582 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccc(C)cc1 224467867 MQEDKCNNUXOZOF-UHFFFAOYSA-N 458.327 6.127 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)c1 224524662 YAYTYUBKMBLPET-RPBOFIJWSA-N 456.571 5.067 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1 224637962 NQCOCPJNGRAVFG-QNGOZBTKSA-N 457.020 5.222 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(C(C)(C)C)cc1)[C@@H](C)C(=O)NC1CCCCC1 224696295 KELSMYZSXFGHCB-QFIPXVFZSA-N 464.650 5.538 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224759644 YASUPYTWGWNUFZ-INIZCTEOSA-N 497.850 5.892 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 224790825 VSIRBIZDHYAKIC-GOSISDBHSA-N 493.500 6.093 0 40 JKAB CCc1cccc(CC)c1N(Cc1ccc(C(=O)Nc2cccc(COC)c2)cc1)S(C)(=O)=O 224830403 RTSIQLMZGZDDII-UHFFFAOYSA-N 480.630 5.176 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 224872043 IGBNAMFBSHDWCN-HSZRJFAPSA-N 463.449 5.732 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)NCC(C)C)cc1 224872489 KKSMTOMJKYCZTA-DEOSSOPVSA-N 477.476 6.068 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1F 224911444 LNLBNXURMTZBLO-RPWUZVMVSA-N 498.410 7.273 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224967353 INVZJEGJLQANGM-SANMLTNESA-N 499.655 5.202 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 225033491 IPAKKRNFBVVCDR-RUZDIDTESA-N 464.650 5.619 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br 225039073 VFPGLRKMHCTSTN-IRXDYDNUSA-N 495.845 5.122 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225157860 LNJUFPWYIHDUCI-GOSISDBHSA-N 465.421 5.486 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1C 225168867 PQUWMKFWZHFXSU-SXOMAYOGSA-N 482.609 6.176 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 225180998 JPJXSFCEYYFDDF-DEOSSOPVSA-N 471.041 5.592 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 225266979 PQEKSNKYMXERHG-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB CC(C)(Cc1ccccc1)NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 225284986 UGJLKKCIYULBMQ-UHFFFAOYSA-N 494.701 5.058 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 225325931 BRVVSVGCUWKKRT-XMMPIXPASA-N 489.081 5.697 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2C)S(C)(=O)=O)c1 225335396 HNFKKBUVZSDUKP-MUUNZHRXSA-N 478.658 5.372 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 225349849 NMNOCKARNOVDDH-ZWKOTPCHSA-N 463.043 5.163 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2ccccn2)N1c1ccc(OC2CCCC2)cc1 225378538 ZTHRIWDMIDVTNR-NSOVKSMOSA-N 495.652 5.825 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 225724599 LVPADTUSYILKFD-HTAPYJJXSA-N 481.489 5.949 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(Br)c1 225780476 NWBDERLSBMPCTA-UHFFFAOYSA-N 480.815 5.936 0 40 JKAB CC1CCN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)CC1 225978586 YALXWOWDAGCSHL-UHFFFAOYSA-N 495.590 5.669 0 40 JKAB COc1ccc(S(=O)(=O)NC[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)cc1C 226078516 IOFATHVLOIXNOR-KCHLEUMXSA-N 469.691 6.116 0 40 JKAB biogenic,in-vitro Cc1cc(C)n(-c2ccc(C(=O)N3CCC[C@@H]3c3cncc(Oc4ccc(Cl)cc4)n3)cn2)n1 257207521 BICYIYAWJBOOLO-JOCHJYFZSA-N 474.952 5.097 0 40 JKAB Cc1cccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccc5cnccc5c3)C4)CCOCC2)c1 257240647 HUNCRZOIPLBYRP-NSOVKSMOSA-N 454.614 5.604 0 40 JKAB O=C(O)COc1cc2c(cc1-c1cc(-c3ccc(F)cc3)n(-c3cccc(Cl)c3)n1)OCO2 257294573 QUSZQQZBILHSDD-UHFFFAOYSA-N 466.852 5.191 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC2(CC1)CO[C@@H](Cc1ccccc1Cl)C2 257303429 SHFRZSBMNAJXTP-QFIPXVFZSA-N 463.965 5.176 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)N21 260777600 QDKADQGGDWOSRE-IFZYUDKTSA-N 453.951 5.673 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 408545429 LODOWAPONSSRMW-UHFFFAOYSA-N 487.065 5.521 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1NC(=O)c1cccc(Cl)c1 408557017 KKMLLMIZBOHMNY-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2 408627294 ZAUBBUCBEXWGIQ-UHFFFAOYSA-N 493.456 5.274 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(OC(C)C)c3)ccc2C)cc1C 408629840 IXDYXYDXBDNSGW-UHFFFAOYSA-N 452.576 5.452 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 408678608 FTZKRUIRSUFFPM-LLVKDONJSA-N 488.154 5.010 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(NC(=O)c4ccc(C)cc4)cc3)C(=O)[C@H]2C1 408680927 INJVPFJLKJENDV-ZCYQVOJMSA-N 493.563 5.345 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1 408693205 LLDIGZFGQUXNHB-INIZCTEOSA-N 493.412 5.817 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2ccc(Cl)cc2)c1 408697009 DOIQWRDBHSVCRL-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB COc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)c1sc2ccccc2c1Cl 408839055 MENSVMNXHUWGSY-UHFFFAOYSA-N 476.941 5.464 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1CCOc1ccc(F)cc1 409051477 AJLDHWOHOYIMDH-HAHDFKILSA-N 467.493 5.659 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(Cl)c1OCc1ccccc1F 409115467 RSLBRLXQYUYJCE-MOSHPQCFSA-N 451.925 6.364 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(Cl)cccc3Cl)cc2)c1 409174038 QICQHWFXSSPVGB-UHFFFAOYSA-N 495.453 5.975 0 40 JKAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(-c3ccccc3)cc2)cc1 409182486 LRPXWUXMZILWRU-UHFFFAOYSA-N 478.500 5.550 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Oc1ccccc1/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O 409190729 QFWBIUAETHIZKJ-ZTJAMKNHSA-N 498.749 6.610 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cc(C)ccc2C)C1=O 409340801 BBCJHRASAMWIHU-IWIPYMOSSA-N 474.582 5.920 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1)c1cnn(-c2ccccc2)c1C(F)(F)F 501196970 QVCMAYVXIVPDSI-UHFFFAOYSA-N 489.450 5.115 0 40 JKAB COc1ccccc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C)CCCCCO2 643579859 ICDPKSLLCOVOBH-UHFFFAOYSA-N 458.602 5.211 0 40 JKAB COc1ccc(CNC(=O)CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)cc1 624568 TXIWEAQMLQGHRX-UHFFFAOYSA-N 498.029 5.619 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(CSCc2ccc(Cl)c(Cl)c2)n1C 687663 FXYATWHAPPZMHC-UHFFFAOYSA-N 467.447 5.595 0 40 JKAB CCOC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OCC)C1c1ccc(Cl)c(Cl)c1 710658 YYQJBHOAPZRMQY-UHFFFAOYSA-N 460.357 5.800 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 865731 PCJIUEFIPGMTKO-DOMZBBRYSA-N 460.403 5.876 0 40 JKAB COc1ccc(-c2nsc3c(SCC(=O)Nc4cccc5ccccc45)ncnc23)cc1 902743 HEMATAUBQRPQRC-UHFFFAOYSA-N 458.568 5.646 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)Nc3ccccc3Cl)cc2c1 1327260 XWKUVNXRRSGLPA-UHFFFAOYSA-N 475.976 5.987 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CC[C@H](C)C4)cc1 1375673 KJRZXYNTDJCCMD-AWEZNQCLSA-N 468.648 5.629 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CCNCc1ccco1 2087905 YGVRTJPSOSLGQS-UHFFFAOYSA-N 474.582 5.970 0 40 JKAB O=C(COc1c(Cl)cc(Cl)cc1Cl)NCc1cn(-c2ccccc2)nc1-c1ccccc1 2091401 QKLNDTPNPNXBKB-UHFFFAOYSA-N 486.786 6.195 0 40 JKAB Cc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccc(Cl)cc4)CC(=O)N32)c1 2111207 UEPGEBRGSUNAPJ-LBNVMWSVSA-N 483.999 5.057 0 40 JKAB biogenic CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCc1cccc(Cl)c1 2207076 YTLQBBVEBQDLLP-UHFFFAOYSA-N 462.929 6.334 0 40 JKAB biogenic CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(Cl)cc2)cc1 2213554 WRHHTNGLNORTBU-QGZVFWFLSA-N 478.021 6.227 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CC[C@@H](C)C2 2234440 WPDWZDRRRWREGE-CYBMUJFWSA-N 483.615 5.140 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)C(c1ccccc1)c1ccccc1 2315977 IJUVGPQTRGQART-UHFFFAOYSA-N 460.577 7.697 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)C[C@H](C(C)C)OC3 2320553 PFTSMSJNWGLFPR-HXUWFJFHSA-N 456.677 6.525 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1ccccc1F 2428706 OOFIBPGLZOLYGP-HXUWFJFHSA-N 474.326 5.055 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)C1CCN(S(=O)(=O)c2cccs2)CC1 2629734 DLDCOWBALVZCAV-UHFFFAOYSA-N 483.640 5.064 0 40 JKAB CCOC(=O)c1c(N[C@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2678364 JDUWEAAJSJYWII-IBGZPJMESA-N 493.815 5.481 0 40 JKAB CCOc1ccc(-c2nnc3c4cc(OCC)ccc4n(Cc4cccc(OC)c4)cc2-3)cc1 2687768 YIPMOQUGLJQTPT-UHFFFAOYSA-N 453.542 6.057 0 40 JKAB CC(=O)Nc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(NC(C)=O)cc4)cc3)cc2)cc1 3090759 XOLRWXJRFXFJEN-UHFFFAOYSA-N 494.591 7.514 0 40 JKAB O=C(Nc1cccc(NC(=O)N(c2ccccc2)c2ccccc2)c1)N(c1ccccc1)c1ccccc1 3143587 RBTQJDGWEBDUDH-UHFFFAOYSA-N 498.586 8.427 0 40 JKAB CC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc2n1C1CCCCC1 3169365 SWSMJRPBMCUDFW-UHFFFAOYSA-N 462.575 5.189 0 40 JKAB Cc1ccc(C(=O)[C@H](Sc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c2ccc(C)cc2)cc1 3300778 QNDBPPXHEVMPGB-MUUNZHRXSA-N 494.591 6.858 0 40 JKAB Cc1ccccc1N(C(=O)c1ccccc1OCCOc1ccccc1)c1nc2ccccc2s1 3306492 YAHMEPVGFLPQEL-UHFFFAOYSA-N 480.589 7.041 0 40 JKAB O=C(Cc1ccc(Br)cc1)Nc1nc(-c2cccc(Br)c2)cs1 3329780 QYJFTIVXSIVZAJ-UHFFFAOYSA-N 452.171 5.516 0 40 JKAB CCc1ccc(N2C[C@@H](C(=O)N(c3cccc(Cl)c3)c3nc4ccccc4s3)CC2=O)cc1 3345303 FIIINGUSDBLEAM-SFHVURJKSA-N 476.001 6.230 0 40 JKAB O=C(OCc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2)c1c(F)cccc1Cl 3357614 ZHZQEEIXMBAPTJ-JOCHJYFZSA-N 477.713 6.206 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(c1ccccc1)c1ccccc1 3369378 CKUCFDGUQOZJCP-UHFFFAOYSA-N 460.883 5.588 0 40 JKAB CCc1ccc2c(CN(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc(=O)oc2c1 3381894 VKXKQTKXYMJEHI-UHFFFAOYSA-N 452.860 5.098 0 40 JKAB O=C(Oc1ccc2ccccc2c1)c1cccc(S(=O)(=O)Oc2ccc3ccccc3c2)c1 3844746 UOWRKICJCYSTGC-UHFFFAOYSA-N 454.503 5.980 0 40 JKAB biogenic O=C1O[C@@](c2ccccc2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21 4692305 VPEHKIYQFVOKIE-FQEVSTJZSA-N 460.121 5.380 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccccc1Br 6297417 WYZWALKYWIIXPW-UHFFFAOYSA-N 498.427 5.861 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3c(C)cc(Br)cc23)cc1 8383485 ZVNGDQOQGIRQQQ-UHFFFAOYSA-N 474.354 6.321 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1 8426026 POMNIRKJYXTROL-UHFFFAOYSA-N 480.618 6.799 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1 8586702 HZZBDUJIJNDKPR-UHFFFAOYSA-N 460.530 5.474 0 40 JKAB Cc1cc(C)cc(OCCCn2c([C@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)c1 8754934 UNNNRCIRKJADCA-NRFANRHFSA-N 474.004 6.296 0 40 JKAB COc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 8755973 QKBGVCQOBNCUOC-IBGZPJMESA-N 475.976 5.688 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSC2=NC3(CCCCCC3)Nc3ccccc32)cc1 8768704 FRZDFYWVOIAVKY-UHFFFAOYSA-N 451.592 5.458 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)OCc1cccnc1Sc1ccc(Br)cc1 8781972 LQWFZLANLXJENB-UHFFFAOYSA-N 484.202 7.051 0 40 JKAB C=Cc1ccc(COc2ccc3cc(-c4cc(=O)oc5c(OC)c(OC)ccc45)c(=O)oc3c2)cc1 8790202 CALKPXKSBYVDHM-UHFFFAOYSA-N 482.488 5.806 0 40 JKAB biogenic Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 8832729 XCPIVXAKVPABPA-UHFFFAOYSA-N 483.376 6.202 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCC12CC3CC(CC(C3)C1)C2 8869965 OKDLEWGCJQYDQE-UHFFFAOYSA-N 487.591 5.686 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3cc(C)ccc3C)CC2=O)cc1 8871526 JTEHSOVKIXJZOJ-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB COc1ccc([C@@H](O)[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)cc1OC 8997498 RLTJEKQEQDPJCD-BBSHODRRSA-N 489.593 5.842 0 40 JKAB COc1ccccc1Oc1cncnc1-c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1O 9186401 OKWSKZRKMPFEFP-UHFFFAOYSA-N 469.324 6.536 0 40 JKAB biogenic Cc1ccc(C)c(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)c1 9238128 OKFZMDLDWUHQIW-FGZHOGPDSA-N 476.005 5.613 0 40 JKAB C[C@@H](c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1-c1ccc(Cl)cc1)N(C)C 9349379 FGQWLDWDUYUXGS-SFHVURJKSA-N 492.048 5.941 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccc(F)cc1 9367672 MXIVYPMPMDTIQV-MRXNPFEDSA-N 452.580 5.028 0 40 JKAB CCOc1ccccc1C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc(F)cc1 9391256 JUKVNYWLHGOTCY-HSZRJFAPSA-N 465.521 5.060 0 40 JKAB O=C(/C=C/c1ccccc1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 9425608 CJQWIBRTKLFZRF-JMYWDMETSA-N 454.520 6.801 0 40 JKAB Cc1cc2nc(-c3ccc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)cc3)oc2cc1C 9434913 ONRUDZPYBGOLMA-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)N[C@H]1CCCc2ccccc21 9496318 IOFWQKZJNLQQGL-IRLDBZIGSA-N 483.037 5.063 0 40 JKAB COc1ccc(-c2nc(C)c(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)s2)cc1 9546699 QYFXNTWOAFTAPI-UHFFFAOYSA-N 459.575 5.364 0 40 JKAB O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc(I)cc1 9553832 JAQQMFQIXQKULX-UHFFFAOYSA-N 474.685 6.005 0 40 JKAB CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)=NC2=O)cc1 9597267 ARBOYSYJLDCKLR-DQEYMECFSA-N 498.608 5.263 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C 9662249 GVQQWAUTYGOMOD-DNVCBOLYSA-N 481.622 5.188 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc(Cl)cc1 9665651 FYRZCOBJBSAXDQ-UHFFFAOYSA-N 459.358 5.624 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCC(C)C)c(Cl)c1 9751418 QYWVWUWZZAIBLV-UHFFFAOYSA-N 469.994 5.881 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 9761147 ZHCTVPMDSYPJRO-CYNAHWCSSA-N 470.183 6.316 0 40 JKAB CC[C@@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(Br)cc1 9805917 POSKIKQKJQKWFE-OAQYLSRUSA-N 493.430 6.206 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1nc(-c2cc(F)ccc2F)cs1 9833914 DLFCJTVZHYTZFC-UHFFFAOYSA-N 489.598 5.398 0 40 JKAB CCOC(=O)c1cc(NCc2ccccc2OCc2ccccc2F)ccc1N1CCOCC1 9907731 NJFRIFQTKODCSL-UHFFFAOYSA-N 464.537 5.030 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 9972976 VSRBDMGVWXVRQL-HFZDXXHNSA-N 480.948 5.617 0 40 JKAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(C(C)(C)C)cc1 10111969 CHDIBSPPDIKZEZ-SFHVURJKSA-N 485.049 5.954 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Br)c(C)c3)c2C)cc1 10314621 VKSRSHQPZXFGLI-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB O=C1CN(C(=O)c2ccc(Br)cc2)[C@H](c2ccccc2)c2cc(Cl)ccc2N1 11617091 UTGZHVJXSLYHFK-OAQYLSRUSA-N 455.739 5.286 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3nc4ccccc4[nH]3)c(C)c(C)n2Cc2ccco2)cc1OC 11692101 PNPIBNNMTIGQTA-UHFFFAOYSA-N 470.529 5.559 0 40 JKAB CC(C)Oc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 12195546 BRUZYYRYRGQGTO-ILBGXUMGSA-N 453.369 7.023 0 40 JKAB O=C1N(Cc2ccccc2)c2ccccc2[C@]12Oc1ccccc1[C@H]1CC(c3cccs3)=NN12 12555813 RFBQLVBHOFFGNV-YWEHKCAJSA-N 463.562 5.691 0 40 JKAB O=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 12732516 AKBDLLPZYHTMDA-UHFFFAOYSA-N 462.229 5.054 0 40 JKAB Fc1ccc(-c2nc(CSc3nnc(-c4cccnc4)n3Cc3ccccc3)cs2)cc1 12818575 YOYWGQUJXFKNTJ-UHFFFAOYSA-N 459.575 5.943 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC(c2nc3ccccc3s2)CC1 12998776 JTUMWYUPDFSHQQ-FQEVSTJZSA-N 488.078 5.207 0 40 JKAB COCCN(C(=O)c1nsc(Cl)c1Cl)[C@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 13027136 CGJDDQLQRAJGMF-IBGZPJMESA-N 484.449 5.037 0 40 JKAB COc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)ccc1OCc1cccc(C(F)(F)F)c1 13042558 HKZZSFJSFUMVJX-VXLYETTFSA-N 459.851 6.439 0 40 JKAB O=C(O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(OCc2ccccc2)cc1 13130051 ZJAYQRQKUOZQSP-GDLZYMKVSA-N 461.517 6.528 0 40 JKAB Cn1c(SCC(=O)NCCSCc2ccccc2F)nnc1-c1ccc(C(C)(C)C)cc1 13138266 YRLLPCNYIXOGLA-UHFFFAOYSA-N 472.655 5.060 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1 13497447 WHIREYNCCQYZCW-VWLOTQADSA-N 476.598 5.309 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1Cl)N(Cc1cccnc1)C(=O)Cc1cccs1 13497729 VLGANPYOKAHJDS-XMMPIXPASA-N 468.022 5.168 0 40 JKAB Clc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3ccco3)C2)cc1 13552516 KWCYEZRQPHHDHC-XMMPIXPASA-N 485.374 7.552 0 40 JKAB Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC(Cc5ccccc5)CC4)n3n2)c1 13562732 UYAVWZVSKXRGCS-UHFFFAOYSA-N 458.609 6.831 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4ccc(Cl)cc4C)cc3c2)S(C)(=O)=O)cc1 13584189 OPTBJRUCANUALC-UHFFFAOYSA-N 499.057 6.390 0 40 JKAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714789 SHGBMMITXGRSEM-NRFANRHFSA-N 493.412 5.969 0 40 JKAB Clc1ccc2c(c1)[C@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@H](c1cccc(Br)c1)O2 13779289 NTYHTBSDAITULR-XXBNENTESA-N 483.749 6.074 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1CCc1ccc(Cl)cc1 13844880 XZBIDVSFMLTDNA-GDLZYMKVSA-N 497.425 7.930 0 40 JKAB Cc1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1C 13943066 NUBVPAPWWHZACL-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB COc1ccc(-c2nn(Cc3ccccc3C)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 13960629 KJOBILBAJLALNV-UHFFFAOYSA-N 458.558 5.917 0 40 JKAB Cc1ccc(-c2nn(-c3nc(-c4ccccc4)c(C)s3)c(-c3ccc(C)c(C)c3)c2C)cc1C 13960706 DWEYDHMRMPYDOO-UHFFFAOYSA-N 463.650 8.180 0 40 JKAB Cc1cccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)c1 13960712 AWQFLTLTOFUCBW-UHFFFAOYSA-N 462.207 8.187 0 40 JKAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2cc(C(C)C)ccc2C)ccc1OC 14129569 JWOYVHHKWGCHGX-UHFFFAOYSA-N 481.614 5.557 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2cccc3ccccc23)c1 14230424 GVJBQQLIGVIFHD-UHFFFAOYSA-N 474.582 5.245 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1 14271390 DGFNFCVZWWHNKE-UHFFFAOYSA-N 458.539 5.212 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1OC 14272569 QVCVSGIDCMTTLW-UHFFFAOYSA-N 458.901 6.571 0 40 JKAB COC(=O)C(C(=O)OC)[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)c1ccc(C)cc1)c1ccccc1 15021875 NYJLDPNUQYNQIW-GOTSBHOMSA-N 464.945 5.361 0 40 JKAB Nc1c(C(=O)c2ccc(Br)cc2)sc2nc(-c3ccc(Br)cc3)ccc12 15162071 XLECWYHOHJQCMJ-UHFFFAOYSA-N 488.204 6.302 0 40 JKAB COc1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c2ccccc12 15674228 QXAWURFPONFGOX-UTKZUKDTSA-N 485.462 5.105 0 40 JKAB biogenic,in-vitro COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)/C=C/c2ccco2)cc1 16035396 YVHKETIVKPYJPN-BTUVCSFDSA-N 480.520 5.376 0 40 JKAB COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccccc2F)cc1OC 16227308 JKYAIQYKRJVFJG-JOCHJYFZSA-N 480.536 5.234 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1ccc(-c2ccccc2)cc1 16284450 XFZZJPTXRUKLIB-UHFFFAOYSA-N 454.533 6.801 0 40 JKAB O=C(CSc1nc2ccccc2nc1-c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 16492058 PNUMHEZWGLIMSP-UHFFFAOYSA-N 475.017 5.391 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2cc(C)c(NS(=O)(=O)c3ccc(C)cc3)cc12 16779604 INHSWANUHAUGNX-UHFFFAOYSA-N 492.597 5.542 0 40 JKAB Cc1c(NC(=O)c2ccc(Br)cc2)cc(-n2c(C)c(C)c3ccccc32)c(O)c1C 16779697 QQHGXAFQBXABQJ-UHFFFAOYSA-N 463.375 6.585 0 40 JKAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(OC(F)(F)F)cc1 16839386 WBMOGLQQPUWWKO-CQSZACIVSA-N 450.360 5.046 0 40 JKAB O=C(CSc1cn(CC(=O)N2CCCCC2)c2ccccc12)Nc1cccc(C(F)(F)F)c1 17200892 KNKNCNCJYYYYAX-UHFFFAOYSA-N 475.536 5.403 0 40 JKAB Cc1oc2ccccc2c1-c1cs/c(=N/S(=O)(=O)c2ccc(Cl)s2)n1-c1ccccc1 18227949 IUXAOGFBXZZESW-ZNTNEXAZSA-N 487.027 6.265 0 40 JKAB O=C(CCCCCCN1CCN2CCC[C@@H]2C1)N1c2ccccc2Sc2ccc(Cl)cc21 19369590 QDZLSZKODUOQHK-OAQYLSRUSA-N 470.082 6.200 0 40 JKAB CCCC[C@](CC)(CCCNC(=O)c1cccc(Cl)c1)CNC(=O)c1cccc(Cl)c1 19691108 BJWSIAHLKLNBED-RUZDIDTESA-N 463.449 6.520 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)N(C)Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 20110897 VAXZVOIUYNURRD-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB COc1ccc(N2C[C@@H](c3nnc(NC(=O)c4sc5ccccc5c4Cl)s3)CC2=O)cc1 20249023 QMFWAHQEYXKWKL-LBPRGKRZSA-N 484.990 5.188 0 40 JKAB COCCn1c(SCc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)nc2ccccc21 21244161 CFTOMNYWGZXSNS-UHFFFAOYSA-N 476.627 5.557 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 22511265 ZAKHNXJEROQTHH-XMMPIXPASA-N 452.576 5.209 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccs1 22710142 AOJFBJDPJDHBFC-UHFFFAOYSA-N 474.361 5.151 0 40 JKAB COc1ccc(-c2nnc(SCc3csc(Nc4ccccc4)n3)n2C[C@H]2CCCO2)cc1 24925756 AZEQJGLEKSVEDI-OAQYLSRUSA-N 479.631 5.625 0 40 JKAB CC(C)Oc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 27662923 JPUDUOHPJAQREE-NRFANRHFSA-N 488.005 5.217 0 40 JKAB COc1ccc([C@H](CNC(=O)c2ccc(C3SCCCS3)cc2)N2CCCCC2)cc1 27668128 HOGCQTFIXQWPHZ-QHCPKHFHSA-N 456.677 5.521 0 40 JKAB O=C(Nc1ccccc1)c1nc(SCc2ccc(Cl)cc2)ncc1Sc1ccc(Cl)cc1 28292354 HZXSEYOYVPNZCE-UHFFFAOYSA-N 498.460 7.479 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCCc4ccccc43)cc2)cc1OCC 30755056 QJHUSJJGXSEMJL-OAQYLSRUSA-N 458.602 5.928 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1ccc2nccnc2c1 32678746 KJWFQUNALGEJGP-UHFFFAOYSA-N 453.933 5.408 0 40 JKAB COC(=O)c1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1 33026418 BSRLDUKDJAYZGN-UHFFFAOYSA-N 494.960 5.071 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)c(C)c1 34701388 XFAUORROEDXZSP-LJQANCHMSA-N 487.021 5.322 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)cc1Cl 35671787 ZHCQHDYEHSZVBE-UHFFFAOYSA-N 463.946 5.977 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(OCC)cc2)cc1 36183298 SIMRDOFZVSAYGE-UHFFFAOYSA-N 488.613 5.386 0 40 JKAB COc1cc([C@H](C)NCc2cn(Cc3ccccc3)nc2-c2ccc(C)c(C)c2)ccc1OCCO 48275573 WNWSUDFKZDRENE-QHCPKHFHSA-N 485.628 5.446 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)ccc3o2)c1 57313679 XSIRDEYVQGUWPO-UHFFFAOYSA-N 456.586 7.205 0 40 JKAB COC(=O)CN(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 57531164 FJFFYICNSSRDOM-ZBLYBZFDSA-N 470.613 6.144 0 40 JKAB CSc1ccc(-c2noc(-c3nn(-c4cccc(SC)c4)c(=O)c4ccccc34)n2)cc1 64950170 FDLQYWNBCNNYRN-UHFFFAOYSA-N 458.568 5.547 0 40 JKAB CCOc1ccccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)Nc1nccs1 67295257 DNYVTHFJEQNQMB-GFMRDNFCSA-N 470.348 5.535 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1 67689765 FIANJPLPOJVDEC-UHFFFAOYSA-N 473.982 5.338 0 40 JKAB Cc1ccc(C(=O)Nc2sc(/C(=C\c3ccccc3F)c3nnn[nH]3)nc2-c2ccccc2)cc1 80346003 OYTUVKNMCZDSGW-HKWRFOASSA-N 482.544 5.612 0 40 JKAB CC(C)Cn1nc(CC(=O)Nc2cccc3c2ccn3Cc2cccc(F)c2)c2ccccc2c1=O 95474394 MUIDVYMGDCGIDH-UHFFFAOYSA-N 482.559 5.376 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 101715435 JRBZKEHANDZYFA-HXOBKFHXSA-N 458.002 5.222 0 40 JKAB CCCCN1C(=O)[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2Cl)C1=O 102864352 QLJHOAUIKCEVSN-GBESFXJTSA-N 453.753 5.293 0 40 JKAB COCCn1c(-c2ccc(Br)cc2)cs/c1=N/c1ccc(OC(F)F)cc1 105148790 UGMBYNYMCJYCKH-FCDQGJHFSA-N 455.324 5.459 0 40 JKAB Clc1ccc(NCc2cc(Br)ccc2OCc2ccccc2Cl)cc1Cl 107027016 PSYGBORBRSOMPT-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB O=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)Nc1ccc(Br)cc1F 215741724 UEYPFXWKZLCQRS-LFIBNONCSA-N 474.717 5.297 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222541651 VIAAEIACDVNXPL-NDEPHWFRSA-N 456.630 5.258 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 222792307 DLTAUJIFXYEVJD-NRFANRHFSA-N 495.447 5.275 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 222826204 HOOXTNCIUDIZMH-MRXNPFEDSA-N 467.462 5.559 0 40 JKAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3OC)ccc21 222956236 IMFDGUYNNKPYTA-UHFFFAOYSA-N 486.977 5.241 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 222981524 YHGHFHQBQSIXBW-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 223023810 QWEJNHIAFSDMEX-ZDUSSCGKSA-N 473.803 5.660 0 40 JKAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223285443 GXHKIEVOAJHTIY-RTWAWAEBSA-N 461.418 5.183 0 40 JKAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 223324277 VMPXDQALDMYRLE-GDLZYMKVSA-N 488.628 5.323 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccco1 223360621 FWWLVPMAVPRRRC-FCHUYYIVSA-N 468.003 6.245 0 40 JKAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 223362704 FYMXYIYPFHRTMW-AVRDEDQJSA-N 495.085 5.511 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223407476 BCKAHTVTQSYGAS-RPBOFIJWSA-N 469.566 5.301 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccccn1 223553947 YDBJXGSNFPWXHJ-GOTSBHOMSA-N 481.408 6.216 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 223815056 SLAMHLJSZJYCSO-QHCPKHFHSA-N 462.993 5.362 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1 223881492 ZPDXIKKLMNWDHE-ZEQRLZLVSA-N 471.538 5.011 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1Cl 223934281 WFHACUAVFBQRAU-MRXNPFEDSA-N 497.886 5.279 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1cccc(C)c1 224114852 ZUCNOPQBPDKXQO-UHFFFAOYSA-N 450.966 5.198 0 40 JKAB Cc1ccccc1CN(C(=O)CC(c1ccccc1)c1ccccc1)[C@H](C)C(=O)NCC(C)C 224134862 VQSREEKIZWHSBS-XMMPIXPASA-N 456.630 5.707 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 224186071 UAFZXXVEGGPQSN-SANMLTNESA-N 492.660 5.614 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Br)cc2)c1 224243931 DWQAMHBAHXRIQU-ZEQRLZLVSA-N 489.442 6.120 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224255573 ZIXBKTIRTGKSEJ-AREMUKBSSA-N 493.047 5.582 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2OC)cc1 224271042 NQAQITJERJWJPO-UHFFFAOYSA-N 471.578 6.686 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1C 224283377 KAHIQJZGDXUPBA-CLJLJLNGSA-N 483.593 6.142 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(C)cc1 224289175 PSOOZXQOILSYPE-MHZLTWQESA-N 492.660 5.534 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NC2CCCC2)cc1 224314530 QXBAPXPHPBCTOJ-XMMPIXPASA-N 457.014 5.147 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 224316589 BSPKGWDEHFWRPU-QGZVFWFLSA-N 467.462 5.416 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 224327066 ROTHCLNCASMQBX-HSZRJFAPSA-N 493.500 6.093 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 224451861 DUFUJNSAZHOGNG-QHCPKHFHSA-N 493.500 6.260 0 40 JKAB CCCC[C@@H](CC)CNC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(C)S1(=O)=O 224573788 VABCXXBGOZNVFS-QGZVFWFLSA-N 461.027 5.212 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)C 224784921 DSMCAIJTTXALNI-RUZDIDTESA-N 479.020 5.192 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 224789984 MLUMXVIBPWTOFT-MHZLTWQESA-N 458.577 5.067 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)c1 224855660 LNSZIVUXIOFONP-JWQCQUIFSA-N 456.571 5.067 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N[C@@H](C)C(C)C)cc1 225195367 BBSZDJBFYGDWBE-NRFANRHFSA-N 450.604 5.165 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 225284657 WJRGYDHVRNMRAA-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(CC)cc1 225357813 GWOXKSUOWXZRPT-HSZRJFAPSA-N 463.449 5.822 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC2CCCC2)cc1 225375685 MNGNZMOWBFLQML-VMPREFPWSA-N 494.664 6.679 0 40 JKAB COc1cc2c(cc1OC)-n1cccc1[C@@H](c1ccc(NC(=O)c3cccs3)cc1)CC2=O 225381655 PUHNSGVUTCAZHE-GOSISDBHSA-N 458.539 5.527 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 225393330 HXHVXKOATOYKEV-NDEPHWFRSA-N 491.075 6.056 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225423977 MBIAHDJXQOJURW-ZWKOTPCHSA-N 481.489 5.601 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225606437 YQXKYZCBXKTIKM-CYFREDJKSA-N 459.030 5.564 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 225637185 RAGBGEOICLRWMV-XMMPIXPASA-N 485.024 5.098 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 225639845 UMILYJZKYZEAOR-WMZHIEFXSA-N 473.057 5.738 0 40 JKAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc2ccccc12 225714529 XPSFHTFYNDOQHL-CLJLJLNGSA-N 469.614 5.058 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3ccccc3C)S(C)(=O)=O)ccc21 225720154 QSQDBKGGFHSEBG-UHFFFAOYSA-N 463.603 5.308 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 225725916 FCJHLAWRNJWIKD-FDDCHVKYSA-N 495.516 6.506 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 225746351 QHZOXTHHQBSRRL-NIYFSFCBSA-N 499.482 6.801 0 40 JKAB Cc1ccccc1CN(C(=O)CSc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225746541 JQTPKOYWWWHEOV-MHZLTWQESA-N 474.670 5.499 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 225865285 RMAKWCJNDRIHFP-UHFFFAOYSA-N 483.033 6.076 0 40 JKAB O=C(CC1CCN(C(=O)[C@@H](c2ccccc2)C2CCCC2)CC1)Nc1ccc2nccnc2c1 257270322 MTSGWRPUWADDIP-MHZLTWQESA-N 456.590 5.171 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(CC(C)C)n1 257282826 OVLJJNYXTMVWBW-UHFFFAOYSA-N 466.578 5.696 0 40 JKAB CCOc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)cc1 260945439 VCAPTQNYCJMHGN-JOCHJYFZSA-N 494.657 5.468 0 40 JKAB COc1cc(C(=O)Nc2ccccc2Oc2ccccc2)cc(I)c1OC 408556189 IYNULXLKWSCILP-UHFFFAOYSA-N 475.282 5.353 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccccc2Cl)c1 408577536 INAKZQBDKNLDMG-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1C 408579696 JQMVYBLLSWYYFF-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccc(Br)cc2)cc1)Sc1nc2ccccc2o1 408634397 QQPQPUYCCHCZOM-BKUYFWCQSA-N 482.355 6.387 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3SC)cc2)cc1 408701155 SIAUQDSXDGDSTD-UHFFFAOYSA-N 458.630 5.208 0 40 JKAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408702076 BJXREUVNNMADKT-SANMLTNESA-N 490.581 5.445 0 40 JKAB CC(C)C[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3 408732205 PIOYXXWQGOLKLM-QFIPXVFZSA-N 489.955 5.029 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)c(OCC)c1 408871125 YFAPGBKYPXQYLV-GRSHGNNSSA-N 494.491 5.178 0 40 JKAB Cc1ccc(-c2csc(NC(=O)[C@H](COCc3ccccc3)NC(=O)OC(C)(C)C)n2)cc1 408982002 XEOYBLHSUUNTEC-FQEVSTJZSA-N 467.591 5.167 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(Cl)c1OCc1cccc2ccccc12 409011658 HCADZNCUZWQBPD-SYXCRGJESA-N 496.028 7.306 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)Cc2ccc(F)cc2)cc1 409052169 BZDHOJLGWLEZER-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409066051 AGIHUJBMNYRLES-YQCVNYCESA-N 477.538 5.025 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccc(Cl)cc1 409073076 OSBSFPWKHNEPHC-WOJGMQOQSA-N 496.810 6.136 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(Cl)c2)C1=O 409074242 LDFZZRVLCWZPCW-SGPNVBEDSA-N 480.369 5.479 0 40 JKAB O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 409089856 KNQZAAVAGANZPE-LPOKLPNDSA-N 471.556 6.722 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(Cl)c3)n(-c3cccc(C)c3)c(=O)c2c1C 409109286 AZIBWRMBFNDIFA-UHFFFAOYSA-N 498.073 6.401 0 40 JKAB Clc1ccccc1COc1ccc(Br)cc1CNc1ccc(Oc2ccccc2)cc1 409109559 HFDLQHVAROFWPB-UHFFFAOYSA-N 494.816 8.086 0 40 JKAB CCOc1c(Br)cc(CNc2ccc(Oc3ccccc3)cc2)cc1Br 409114106 CGBLXSZXWYBUSA-UHFFFAOYSA-N 477.196 7.015 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(CCCOc3ccccc3OC)c3ccccc23)C1=O 409144718 OTIHHFYLRFAWSL-KQWNVCNZSA-N 450.560 5.565 0 40 JKAB CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O 409173103 JPUCHYROJQDCII-LZYBPNLTSA-N 470.150 5.248 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409178437 ICZRBLYKRMCMLG-NXTWQOBISA-N 496.960 7.908 0 40 JKAB Fc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2Cl)cc1 409205415 IHCRVKKAZSQHSR-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)C1=O 409216358 KHDWNQLTTPTTRR-QRAWFLTRSA-N 462.571 5.376 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)c1 409248630 FCUWLGNCRZSIBM-STOJIQEYSA-N 486.999 6.675 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)c2ccccc2)cc1 409273334 XICDKXKKXUOEEG-UHFFFAOYSA-N 488.634 5.980 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409359388 JCGBAJIKBCUZHR-UHFFFAOYSA-N 485.437 5.908 0 40 JKAB COc1ccc(Cl)cc1NC(=O)Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3 409367918 NXEWDOCCHPLPHY-UHFFFAOYSA-N 479.989 5.305 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409391448 ZDGMFRNHQXITOJ-UHFFFAOYSA-N 485.049 5.821 0 40 JKAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nnc(SCc4ccc(C)cc4)n3c2c1 575616770 ZKYYQCQAXIISQR-LJQANCHMSA-N 491.661 5.219 0 40 JKAB O=C(CN1CCC[C@@](O)(COc2ccccc2)CC1)N1c2ccccc2Sc2ccccc21 585288112 WKUGIFHVBYNXIR-MHZLTWQESA-N 460.599 5.112 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)CCc2ccnn2C)Cc2ccccc21 643553754 FBJOPXDQVOBPHD-UHFFFAOYSA-N 452.643 5.115 0 40 JKAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCC[C@@]2(CC1)CN(c1ccccc1)C(=O)O2 1848355837 ZGYFKQRUWDXDJR-MUUNZHRXSA-N 474.532 5.426 0 40 JKAB COc1ccc(CCN2[C@@H](CC(=O)c3ccccc3)CCC[C@@H]2CC(=O)c2ccccc2)cc1OC 640207 YKGUBONTOOBZNT-KAYWLYCHSA-N 485.624 6.015 0 40 JKAB COc1ccc(S(=O)(=O)N(C(=O)c2ccc(C)cc2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 645630 BCLCFDZKUNGVPJ-UHFFFAOYSA-N 477.538 5.297 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccccc1OCC(=O)Nc1ccccc1OC(C)C 645872 NDFRNMBLNMRHKI-UHFFFAOYSA-N 452.938 5.705 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 711212 YZWMFSIKVKXMBH-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(C)c1 891058 KEHQGFVKJDJHAN-UHFFFAOYSA-N 485.609 5.315 0 40 JKAB CCOc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1cccc(C)c1 1331979 RFIVANQTUYPRFG-AREMUKBSSA-N 484.531 5.350 0 40 JKAB Cc1ccc(C)c(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 1333650 GWYCBCRCXHVDMR-RUZDIDTESA-N 450.604 5.642 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)C(C)(C)C)cs2)cc1OC 1366745 MWXHZAMHVJSDPR-UHFFFAOYSA-N 465.575 5.015 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 1371085 OOINILRFPPIQNX-UHFFFAOYSA-N 485.540 5.117 0 40 JKAB COc1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)c1 1376476 FPCXHPZPJZDDNL-UHFFFAOYSA-N 467.620 5.081 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccccc1F 1408986 YKLYNOHWRPFQOH-SLQAJWMNSA-N 484.527 6.241 0 40 JKAB COc1ccc([C@@]2(c3ccccc3F)C=Cc3c(ccc4cc(Br)ccc34)O2)cc1 2031137 FGXDSLVYGXSHSW-AREMUKBSSA-N 461.330 7.099 0 40 JKAB Cc1ccc(NNC(NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)cc1C 2050376 RMEJFAMDHKGUHK-UHFFFAOYSA-N 474.232 5.778 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc4ccccc34)OC2=O)cc(Cl)c1OCc1ccccc1 2059400 QWYRGSVIOBLZFU-XYGWBWBKSA-N 483.951 6.815 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cc(I)ccc4Cl)cc3)oc2c1 2062185 JWGJTSUVNLVQQI-UHFFFAOYSA-N 488.712 6.314 0 40 JKAB O=C([C@H]1CC12CCC2)N(CCN(Cc1ccccc1)C(=O)[C@H]1CC12CCC2)Cc1ccccc1 2069227 FGFAZMBQGMCLCE-CLJLJLNGSA-N 456.630 5.424 0 40 JKAB CCCCOc1ccc2ccccc2c1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O 2095195 FJFSVXFUNXZDJM-AREMUKBSSA-N 486.597 6.037 0 40 JKAB CCOc1cc(/C=C/[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccccc1 2129947 JLQZVGCINVAEPY-KUXYNESLSA-N 482.624 6.000 0 40 JKAB biogenic CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCc1cccc(OC)c1 2140639 NQALYSHDMBKYNK-UHFFFAOYSA-N 472.537 6.080 0 40 JKAB biogenic O=C(CSCC(=O)Nc1ccc2ccccc2c1)CSCC(=O)Nc1ccc2ccccc2c1 2147735 UNQRGORDEUXIDR-UHFFFAOYSA-N 488.634 5.606 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)N1c1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1 2151960 OZIRGEPAZUNGLX-KRWDZBQOSA-N 499.395 5.549 0 40 JKAB biogenic CCOC(=O)C1=NN(c2ccccc2F)C2=NC3=C(CCc4ccccc43)[C@H](c3cccc(OC)c3)N12 2181260 GZTDTBPJTLOFIW-SANMLTNESA-N 496.542 5.301 0 40 JKAB O=C(CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3)NCc1ccco1 2195532 GBIRDDIBPAVBLX-UHFFFAOYSA-N 472.595 5.397 0 40 JKAB Cc1cccc(C(=O)N(c2ccccc2)[C@H]2C[C@@H](C)N(C(=O)c3cccc(C)c3)c3ccccc32)c1 2260777 FTPHXRVNDOYGSO-HLADLETHSA-N 474.604 7.131 0 40 JKAB CC(C)(C)c1ccc(C(=O)N/C(=C/c2cccs2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 2286858 CTXAASSCSWICAJ-RCCKNPSSSA-N 472.532 6.474 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc(Cl)cc1 2354555 PTSFAZZGSSJJDL-UHFFFAOYSA-N 492.387 7.082 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)s1 2401228 UAWKKDQLHCNIRX-QGZVFWFLSA-N 458.326 5.264 0 40 JKAB Cc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(OC(C)C)cc3)sc2c1 2439388 WIZGCAIJJAHUDU-XMMPIXPASA-N 482.561 6.248 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccc(C)c2)cc1 2454015 XFERSUVTDIPHKJ-UHFFFAOYSA-N 458.543 5.011 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(COc3ccccc3F)n2-c2ccccc2)c1C 2628232 YFOSIJJNICUZRU-UHFFFAOYSA-N 478.549 5.108 0 40 JKAB O=C(CSc1ccc2ccccc2c1)Nc1ccc(Sc2ccc(Br)cc2)cc1 2657086 MGYODUDUYREUKV-UHFFFAOYSA-N 480.452 7.484 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3c(oc4ccccc43)c2=O)c1 2715935 CZGAPDDQXRRYPZ-UHFFFAOYSA-N 469.566 5.788 0 40 JKAB COc1ccccc1-c1cc(-c2ccccc2OC)n(-c2nc(-c3ccccc3)c(C)s2)n1 2733572 OLBCIGFNBKKPQE-UHFFFAOYSA-N 453.567 6.655 0 40 JKAB Cc1ccc(Cl)c(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)c1 2802974 HMARFXJUNOWZAA-UHFFFAOYSA-N 456.893 5.264 0 40 JKAB COC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2cccc(C)c2)cc1 2980327 XVRIAJIMNLEEEZ-XMMPIXPASA-N 490.556 5.009 0 40 JKAB O=C(N[C@@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 3200373 FTOHJHAHOIHTNU-CQSZACIVSA-N 456.982 5.641 0 40 JKAB CC[C@@H](C)n1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2sc3c(c2c1=O)CCCCC3 3220448 FLKXKUGMFPFLOC-OAHLLOKOSA-N 483.659 5.631 0 40 JKAB Clc1ccc(-c2cc(-c3nc4c5c6c(sc5ncn4n3)CCCC6)c3ccccc3n2)cc1 3265903 WQZXUJHEXXNYJA-UHFFFAOYSA-N 467.985 6.753 0 40 JKAB C[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)c1ccc(Br)cc1 3288309 FQTGTVXIKDBWDR-JTQLQIEISA-N 479.808 6.731 0 40 JKAB COc1ccc(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2-c2ccc(C)cc2C)cc1 3299324 ASISSJKQSSYPTB-UHFFFAOYSA-N 493.632 6.612 0 40 JKAB Cc1ccc2c(c1)N(Cc1ccccc1)C(C)(C)c1ss/c(=N\c3cccc(Cl)c3)c1-2 4046810 LKFRLSFBXXZGFK-FVDSYPCUSA-N 463.071 7.926 0 40 JKAB CCCC[C@H](CC)COC(=O)[C@@H](CC(=O)OC[C@H](CC)CCCC)P(=O)(OCC)OCC 4428657 AFEXHLCFNWEGEY-BHIFYINESA-N 478.607 6.530 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c12 6443489 HBCBKVNAZZGMIM-UHFFFAOYSA-N 492.616 5.664 0 40 JKAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)N[C@@H](C)c1ccccc1 6444229 NGTDQWAZFNWBHC-FQEVSTJZSA-N 499.636 5.246 0 40 JKAB Cc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(F)cc3)sc2n1 8450714 CIECVGJTVMISLM-FQEVSTJZSA-N 462.525 5.765 0 40 JKAB O=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCC2 8768869 CNCFTQOPHUWLNR-UHFFFAOYSA-N 469.404 5.823 0 40 JKAB O=C(Nc1cccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1)c1ccco1 8780848 FFHBXQHBMMHCGZ-UHFFFAOYSA-N 451.276 5.807 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1F)c1ccc(Cl)cc1Cl 8810534 IVGFAODDLXCMFR-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1OC 8827398 JYGUDTOIQGSECN-HXUWFJFHSA-N 497.960 5.017 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2Cc2ccc(Cl)cc2)CN1c1cccc(C(F)(F)F)c1 8828262 QDZXXDUHZJWUBK-KRWDZBQOSA-N 469.894 6.277 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 8831947 RCRXZHLFRZVDEE-UHFFFAOYSA-N 455.341 7.186 0 40 JKAB Cc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)cc1Cl 8857593 HKUNWJNLPARQQK-UHFFFAOYSA-N 454.206 5.120 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)c3)oc2c1 8899303 OHRQLGIHZCAGKY-UHFFFAOYSA-N 497.765 8.276 0 40 JKAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)c(OC)c1 8922937 QJEQUYBAIPOTEZ-VWLOTQADSA-N 486.351 5.018 0 40 JKAB COc1ccccc1C(=O)NC(Nc1nc2ccc(Cl)cc2s1)(C(F)(F)F)C(F)(F)F 9012539 ADRBXDXWBGTYLY-UHFFFAOYSA-N 483.821 5.621 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@H]2C1 9147096 MIJYXULNPSFWEK-KXYYXTSXSA-N 456.711 7.234 0 40 JKAB O=C(CSc1nncn1-c1cccc(Cl)c1)N[C@H](c1ccc(F)cc1)c1cccs1 9209126 AEGNFKSVUPOHOA-HXUWFJFHSA-N 458.971 5.119 0 40 JKAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1 9220043 RFACREAJYZAWTD-OAQYLSRUSA-N 463.584 5.074 0 40 JKAB COc1cc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3cccc(Cl)c3)c2cc1OC 9225210 PNWGGWLMZCHUJW-UHFFFAOYSA-N 491.975 5.231 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccc(F)cc4Cl)cc3O)n[nH]c2C)cc1OC 9282012 KKYCLMHMBJMCMC-UHFFFAOYSA-N 468.912 6.146 0 40 JKAB COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc(Cl)c1OCc1cccc(F)c1 9296153 QCTFUUSYZNFBAJ-BKUYFWCQSA-N 489.012 5.799 0 40 JKAB Cc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@H]2c2ccc(Br)cc2)cc1 9304829 GPDAZBJHBIZDBK-QFIPXVFZSA-N 478.415 5.326 0 40 JKAB Cc1cccc(-n2c(/C=C/c3c(C)n(Cc4ccccc4)c4ccccc34)nc3ccccc3c2=O)c1 9308959 PJMLTWPPWJHGIT-FMQUCBEESA-N 481.599 7.176 0 40 JKAB COc1ccc(Nc2ccccc2NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 9353401 FXNZPVOBVBADDX-LFIBNONCSA-N 455.558 5.329 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1cccc(C(F)(F)F)c1 9366813 IHNAKHSZOVFDNS-UHFFFAOYSA-N 474.327 5.864 0 40 JKAB CCOc1cc(C(=O)N[C@H]2Sc3c(ccc4ccccc34)N2C)cc(OCC)c1OCC 9404845 CKGMWSFUHKRQQE-RUZDIDTESA-N 452.576 5.291 0 40 JKAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 9426751 XJYMTDSTLCVNGN-UHFFFAOYSA-N 498.823 5.170 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCN2CCCCC2)cc1 9445583 NLENERTWFIKXKF-QHCPKHFHSA-N 470.411 5.011 0 40 JKAB COc1ccc(CNCC[C@H](c2ccc(OC(C)C)cc2)C2CCCCC2)cc1OC(C)C 9451082 JVRWVGCYDIVKLA-MHZLTWQESA-N 453.667 7.113 0 40 JKAB COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccccc5)nc4c32)cc1 9583967 PUTJGKHWPCCAQJ-DEOSSOPVSA-N 486.535 5.580 0 40 JKAB O=C(CCS(=O)(=O)c1ccccc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCCCC2 9599578 JEHQSCTWSZESJN-UHFFFAOYSA-N 496.679 6.096 0 40 JKAB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(C(C)(C)C)cc1 9635188 WVJCYKIMFZQDCS-KRWDZBQOSA-N 470.997 5.060 0 40 JKAB O=C(O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2cccc(Br)c2)cc1 9679104 RLZAHBVOLFWUOJ-JOCHJYFZSA-N 474.314 5.287 0 40 JKAB CC(=O)Nc1nc(COC(=O)c2ccccc2Sc2ncnc3sc4c(c23)CCC4)cs1 9958898 CQLJTMOVHXJAEI-UHFFFAOYSA-N 482.612 5.103 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F 9980428 LPKRUBYIHZQYAJ-UHFFFAOYSA-N 472.250 5.302 0 40 JKAB COc1ccc(NC(=O)CNc2nc(Nc3ccc(C)cc3C)nc(Nc3ccc(C)cc3C)n2)cc1 10059933 MIRNLUUKDXZYOC-UHFFFAOYSA-N 497.603 5.652 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(C)cc3Cl)nc3ccsc3c2=O)cc1 10433720 BHBWHULGNJFRNI-UHFFFAOYSA-N 486.018 5.208 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCC[C@H]4c4cccnc4)c3n2)c1 12371610 WQLJKJKNEDYOHE-NRFANRHFSA-N 481.478 5.186 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3ccccc32)c(Br)cc1OCc1ccccc1 12468786 HRZZMFPARFZQRE-UNOMPAQXSA-N 450.332 5.920 0 40 JKAB CCCCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(OC)cc32)cc1 12485100 YTYNXGPQRDNMRM-UHFFFAOYSA-N 478.390 6.071 0 40 JKAB Cc1cccc(/C=C2\SC(=O)N(CCC(=O)Oc3ccc(Cl)c4ccccc34)C2=O)c1 12542161 UMDLOZSHTYWESD-STZFKDTASA-N 451.931 5.834 0 40 JKAB COc1cc(-c2nnc(SCCOc3ccc(F)cc3)n2C2CCCCC2)cc(OC)c1OC 12549187 HCBAACBVARFKHW-UHFFFAOYSA-N 487.597 5.786 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(SC(F)F)cc1)N1CCCCC1 12557407 XWLZMXAEOCOSAI-UHFFFAOYSA-N 478.565 5.493 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12599529 PQHVNGPSJIIDHA-UHFFFAOYSA-N 470.978 5.559 0 40 JKAB Cc1nn(C)c(Nc2ccccc2)c1C(c1ccccc1)c1c(C)nn(C)c1Nc1ccccc1 12601032 YLOBGERCVMADBF-UHFFFAOYSA-N 462.601 6.438 0 40 JKAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 12655609 RGVFUYNQSOINKU-JXFKEZNVSA-N 491.499 6.000 0 40 JKAB CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@]4(C)[C@@H]3CC[C@]12C 12858681 JONQQBBGRRVNNS-PTYAYXDJSA-N 466.622 5.436 0 40 JKAB biogenic COc1cc(Cl)c(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)cc1OC 12937938 FGGZJOVFWDGMLW-MRXNPFEDSA-N 482.964 5.010 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1ccc2c(c1)OC1(CCCCC1)O2 13026885 XHUAXYPLFMVTGZ-UHFFFAOYSA-N 465.362 5.199 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13065194 OTGLNTQNRNZNFG-AREMUKBSSA-N 484.648 5.443 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CC2(Cc3nc4ccccc4s3)CCCCC2)cc1C 13133832 CLSPTHQDDVYPQL-UHFFFAOYSA-N 450.604 5.978 0 40 JKAB COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccncc2)c1 13283337 ASKNSJXRWWUZCF-UHFFFAOYSA-N 460.603 5.330 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498113 OLNCJXCEQHXAIV-RUZDIDTESA-N 466.578 5.272 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C(C)=O)cc2)cc1 13502341 POCUNPPGILDDBK-MHZLTWQESA-N 485.584 5.130 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc3c(c2)CCC3)cc1 13502343 ZTAKKIIXXJJIIJ-NDEPHWFRSA-N 483.612 5.416 0 40 JKAB COc1ccc(Cl)cc1C(=O)CSc1nnc(-c2cccs2)c(-c2cccs2)n1 13566456 SNVPHGWFGQCGDK-UHFFFAOYSA-N 460.005 5.966 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(OC)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 13799706 JLTSKKZAJIFHAW-ISKFKSNPSA-N 455.341 6.253 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)N1CC=C(c2ccccc2)CC1 14141215 GJSVQHQNMGZWLT-HSZRJFAPSA-N 495.048 5.186 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3O)nc2c1 14275041 USUMNHGOHNATJR-UHFFFAOYSA-N 496.386 5.707 0 40 JKAB CCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc(OCC)c1OCC 14277312 ANRDDEBCWOLRDL-SFHVURJKSA-N 485.650 5.388 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 14413524 HPCGDWTXJALXRN-UHFFFAOYSA-N 454.567 5.311 0 40 JKAB COc1ccc(CCNCc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1 16216574 ZPBDJWNQCMYZHU-UHFFFAOYSA-N 490.825 6.031 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1)c1ccc2c(c1)OCCO2 16680211 VWDQYEZAMDLJFR-GFCCVEGCSA-N 487.990 5.345 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccn2)n2nc(SCc3ccccc3F)nc2N1 17243336 VEIKHWYMIPVPOA-JOCHJYFZSA-N 472.549 5.032 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)c(Cl)c1 19818224 RMBDATDCKXFIQH-LEWJYISDSA-N 474.388 5.505 0 40 JKAB Cc1ccccc1N1CCN(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)CC1 19911654 OADAMSHWBKPAGM-ZXVVBBHZSA-N 499.636 5.390 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1 20150952 YTXKMTDBXLVQOQ-XYOKQWHBSA-N 484.335 6.666 0 40 JKAB O=C(c1cc(-c2ccc(Cl)cc2)[nH]n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20562126 KSRVCAQEMJGTBK-UHFFFAOYSA-N 456.977 5.278 0 40 JKAB Cc1nn(-c2ccccc2)c(NS(=O)(=O)c2ccc(Br)cc2)c1-c1ccccc1 20636418 OFSCRDRYZLWWJR-UHFFFAOYSA-N 468.376 5.411 0 40 JKAB O=C(CCCCCNc1nc(=S)[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1 20646137 FXZBJRMVDVSDDX-UHFFFAOYSA-N 470.042 5.267 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)c1 21578955 HQTFTCKPUKUIQW-UHFFFAOYSA-N 459.571 5.946 0 40 JKAB CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1ccccc1 22110157 RPKKJCTWPXHFGE-UHFFFAOYSA-N 466.994 5.982 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1 22310276 OSKYOAUPVARPKS-QHCPKHFHSA-N 469.006 5.038 0 40 JKAB Cc1cccc(N2C(=O)C3=C(C2=O)[C@H](c2ccc(Cl)cc2Cl)Nc2ccccc2S3)c1 22578792 XETQPAKTMLDONZ-NRFANRHFSA-N 467.377 6.388 0 40 JKAB CCCCCCOc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)Nc3ncnn32)cc1OC 27563991 DEVDFEPRBLKQRA-AREMUKBSSA-N 490.604 5.321 0 40 JKAB Oc1nc(SCc2ccccc2)n[n+]2c1-c1ccccc1N[C@H]2c1cccc(Br)c1 27825147 ORGVOXJAHGQXCN-OAQYLSRUSA-O 478.395 5.164 0 40 JKAB Cc1cc2oc(C(=O)N(Cc3c(F)cccc3Cl)[C@H]3CCS(=O)(=O)C3)c(C)c2cc1Cl 27991826 KXDNTNSIQQWOIH-AWEZNQCLSA-N 484.376 5.325 0 40 JKAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1 32115373 ZOMWDTLKHCJETL-UHFFFAOYSA-N 487.915 5.627 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 32126249 HXSCTSUJHXHDJV-UHFFFAOYSA-N 495.944 5.581 0 40 JKAB Cn1c(SCc2nccn2Cc2ccccc2)nc2scc(-c3cccs3)c2c1=O 32778940 OKLFHJKCCKCHSB-UHFFFAOYSA-N 450.614 5.261 0 40 JKAB Cc1ccc(-n2c(SCc3nccn3Cc3ccccc3)nc3ccccc3c2=O)cc1F 32778951 PNYVNZZAEKGMGS-UHFFFAOYSA-N 456.546 5.370 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3s2)c1 33018974 PYAQAKNZLNMVOF-UHFFFAOYSA-N 476.627 6.596 0 40 JKAB CC1CCN(c2nccnc2Oc2ccc(C(=O)N3CCN(c4ccccc4Cl)CC3)cc2)CC1 33296725 JYUAPTCSTWVMDG-UHFFFAOYSA-N 492.023 5.121 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3n2)cc1 33688561 OXMUYSISOGLCQC-UHFFFAOYSA-N 495.608 5.987 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1ccc(C)cc1 34737289 ILKCPCDSJUVXFG-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB Cc1ccc2cc3cc(C(=O)O[C@H](C(=O)NC[C@@H]4CCCO4)c4ccccc4F)sc3nc2c1 35288794 JWEZNLNULJBFSA-MBSDFSHPSA-N 478.545 5.090 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]32C(=O)Nc3ccc(C)cc32)cc1 36378216 SULOUIVMMXHEDB-WIOPSUGQSA-N 474.358 5.415 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2C)cc1C 38754231 NCEXLLDWPTWYAH-GDLZYMKVSA-N 498.648 6.240 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCC(C(=O)Nc2ccccc2)CC1 58160617 FXIGSOZUTSJFPG-SANMLTNESA-N 457.574 5.116 0 40 JKAB Cc1c(-c2nc(-c3ccc(Cl)cc3)cs2)nnn1-c1ccc(OCc2ccccc2)cc1 67341689 JQWXLGCBDFUALI-UHFFFAOYSA-N 458.974 6.599 0 40 JKAB O=C(CSc1ccc(F)cc1)N(CCn1cccn1)c1nc2c(C(F)(F)F)cccc2s1 77177570 YFVAKPDHZYVDQW-UHFFFAOYSA-N 480.512 5.476 0 40 JKAB COc1cc(OC)cc(Oc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)c1 89424044 KYKWUNNSHKMRFX-UHFFFAOYSA-N 463.559 5.000 0 40 JKAB FC(F)(F)c1cccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nnnn2C2CC2)c1 95948521 RUPQKVMTHUARRE-UHFFFAOYSA-N 455.406 5.248 0 40 JKAB Cc1ccc2c(c1)O[C@](C)(c1ccc(C)cc1OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)CC2(C)C 100132847 MERJVGGRBFYUJM-DTXPUJKBSA-N 476.613 6.306 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 100740611 VCYUQBBWVZLXJB-BAVAKQCBSA-N 475.588 6.101 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(OC)cc1 101469743 JFSQSFIOKJOVIF-PBBNMVCDSA-N 452.554 6.655 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)NC(c5ccccc5)c5ccccc5)(C4)C2)C3)cc1 102994650 NWWLIXWEERKKSV-BLXCDLTESA-N 493.647 6.282 0 40 JKAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 103002694 VAWKIFVVJANQRK-YPAWHYETSA-N 469.324 5.053 0 40 JKAB COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccs2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2S3)cc1 106940662 XVOKGWXJRLXHDE-IFCUIPEHSA-N 484.668 5.271 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 107042351 ZKZSNGQJYFTPJQ-UHFFFAOYSA-N 489.201 8.029 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222548467 PQYCWYXEOUIXID-MHZLTWQESA-N 477.048 5.603 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222613025 AIGOTODLPLQUDN-MUUNZHRXSA-N 491.075 5.993 0 40 JKAB C[C@H](NC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222991458 YJUWPYPAIKQWAI-IBGZPJMESA-N 480.605 5.162 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223030883 FZBCAADDUYYXRO-MHZLTWQESA-N 476.642 5.337 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 223271883 MVZGXIMVQAOEHU-QFIPXVFZSA-N 461.071 5.604 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1C(C)C 223274682 DCJBWQFJPVSQDP-NRFANRHFSA-N 480.630 5.200 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)COc2ccc3ccccc3c2Br)cc1C(C)C 223328673 YOEYXTQAPCLDHW-KRWDZBQOSA-N 470.407 6.299 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 223351850 IBUNGYRWBMTIPA-AREMUKBSSA-N 493.047 5.420 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2cc(Cl)cc(Cl)c2)cc1 223588557 WZFWHODGRHDLFD-GOSISDBHSA-N 491.440 5.417 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 224006126 GIJNGZWBUFCARJ-MRXNPFEDSA-N 497.463 5.842 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224095829 HUCXAZKSCOJKFH-HXUWFJFHSA-N 453.435 5.170 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 224125153 SMLXAMPQWHUGJY-GOSISDBHSA-N 491.495 5.572 0 40 JKAB COc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1COc1ccc(-c2ccccc2)cc1 224223276 IJSPDMOUMVJPRS-UHFFFAOYSA-N 451.566 7.119 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cc(Cl)ccc3OCc3ccccc3)s2)cc1 224258534 XJVTZGVESQOKAN-UHFFFAOYSA-N 451.935 5.698 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)c1 224315208 TXBBYSSPRODHHO-DQEYMECFSA-N 460.002 6.789 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 224366753 SJJJJXVZFIESQO-SANMLTNESA-N 496.623 5.364 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1nnc(SCc2ccccc2)s1 224411318 RVSLTZFMENXBEW-UHFFFAOYSA-N 456.445 6.009 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccc(Cl)cc1 224505643 TWZRVNMAHWDRKC-UHFFFAOYSA-N 471.984 6.837 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 224665513 SCLGGQDPXAKQNT-KRWDZBQOSA-N 463.018 5.188 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)Cc1c(Cl)cccc1Cl 224702744 URQMPWKQCMPWOS-OAHLLOKOSA-N 451.369 5.151 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccn(C(C)C)c3)cc2)cc1 224729271 MRGQNIWOXPAMAZ-SVBPBHIXSA-N 484.625 6.442 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224820033 PWFCGQYHAAGRKZ-SANMLTNESA-N 497.466 6.009 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 224847842 IGUQBILUOJABEX-INIZCTEOSA-N 465.396 5.541 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 224866148 JBHZYVUCJDVIMA-IBGZPJMESA-N 491.459 6.019 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1F 224962625 OPEYFJYMQGSPQF-SANMLTNESA-N 492.566 5.043 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)[nH]1 224978750 DWHSTTSQRBHIDK-DQEYMECFSA-N 480.081 6.093 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 225036580 KXKXJCJQVSLQNU-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225298928 WEBIFIADEYGPKO-JOCHJYFZSA-N 499.866 6.139 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1 225350246 WEPDIQCBDRVGCI-KAYWLYCHSA-N 468.626 6.145 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 225353518 RCBFLLMSUFZBNL-SANMLTNESA-N 466.691 5.527 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 225370842 VWVGVLBRFUNZLG-HHHXNRCGSA-N 480.649 5.153 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1C(C)C 225527032 QAUGVNPPJWYCEO-LOSJGSFVSA-N 461.635 5.082 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C2CCCCC2)c1)Nc1ccccc1F 225621627 ZTURVOJKDDRNSV-IZZNHLLZSA-N 491.636 5.529 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225640920 WNMQZFIXSMNZTH-QVKFZJNVSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 225746316 YYGGDKNWOLIWLC-KKSFZXQISA-N 493.431 5.377 0 40 JKAB C[C@@H](NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 225863993 MXPKOVLTLHCJEC-MRXNPFEDSA-N 472.969 5.112 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCc4ccccc4C3)n2)o1 225915812 JIVAENXZWPUUPZ-UHFFFAOYSA-N 471.586 5.220 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(Br)c2nc(N)sc2c1 226312329 QPBHHWLOZNFVJD-SSDOTTSWSA-N 461.168 5.354 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12 229641328 FQDHNMDEXZELOD-UVQYOKHOSA-N 476.576 5.401 0 40 JKAB CC(=O)OC[C@@]12CC[C@@H](C(C)C)[C@H]1[C@H]1CC[C@@H]3[C@@](C)(CC[C@@H]4[C@@H](C)[C@H](O)CC[C@@]43C)[C@@H]1CC2 253609746 IYKOZVCKQAGAJN-ORTRXLCSSA-N 458.727 6.868 0 40 JKAB O=C(O)COc1cc(F)c(F)cc1-c1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)n1 257234057 GRXGTFISKMYEEX-UHFFFAOYSA-N 454.860 5.660 0 40 JKAB CC(=O)N(c1ccc(F)cc1)[C@@H]1COC2(CCN(C(=O)c3ccccc3-c3ccccc3)CC2)C1 257302222 SBZUEPUQYCGOHJ-VWLOTQADSA-N 472.560 5.310 0 40 JKAB CC1(C)CC[C@@]23CC[C@]4(C)[C@]5(C)CC[C@@H]6C(C)(C)C(=O)CC[C@]6(C)[C@@H]5[C@@H]5O[C@@H]5[C@@]4(OC2=O)[C@@H]3C1 257380739 ATQBPBZOVWXRTA-MSFCZIJXSA-N 468.678 6.104 0 40 JKAB biogenic O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NCc1ccc(Cl)cc1 408554963 VWZGRTGZQTXPCV-UHFFFAOYSA-N 499.803 5.143 0 40 JKAB CCCCOc1ccc(C(=O)/N=c2\sc(CC)c(-c3ccc(Cl)c(Cl)c3)n2CC)cc1 408563382 VOQXMAYQDRLUDT-PNHLSOANSA-N 477.457 7.026 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(C)c(C)c2)c1 408581772 UHSXNLVZSSFMSJ-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1)Nc1ccc(F)cc1 408582105 LVZKEHGVNYSOSE-UHFFFAOYSA-N 486.288 5.795 0 40 JKAB FC(F)(F)c1cc(-c2ccc(Br)cc2)nc(SCc2ccc(Cl)cc2Cl)n1 408583012 QWSFAWFWHNXGBS-UHFFFAOYSA-N 494.163 7.524 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1Cl 408590703 KLMYJKNRMWGVBK-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408676496 DDJYRMWCOJTDAR-QYVRTBTHSA-N 498.582 5.898 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)Nc5ccccc5)cc4)c3)C(=O)[C@H]2C1 408689070 YALWPJNREWEJOQ-DQEYMECFSA-N 479.536 5.037 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1 408695064 OLNQITKUGMYNIB-UHFFFAOYSA-N 467.298 5.097 0 40 JKAB O=C(Nc1cccc(F)c1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 408697097 HIRQRMGRAAXRFD-UHFFFAOYSA-N 455.262 5.227 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc3ccccc23)CC1 408701329 WHGIGLPUQXKRAO-UHFFFAOYSA-N 466.603 5.011 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Oc3ccccc3/C=C3/N=C(Cc4ccccc4)OC3=O)sc2c1 408840957 DWVZNTABAOYZHU-HMMYKYKNSA-N 487.964 6.621 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2ccccc2)c(C)c1 409060613 VHYJHRIOBXYLNM-UHFFFAOYSA-N 450.604 5.058 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1 409084262 CIQRNWAZGPTZSI-UHFFFAOYSA-N 493.032 5.949 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccncc2)cc1 409105222 KAEUQNUEIGHCLO-UHFFFAOYSA-N 484.412 5.929 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c2ccccc2)cc1 409117095 WMINNMWWIUGXQK-XAYXJRQQSA-N 476.576 5.847 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccc(Cl)cc2)cc1 409122043 WWFNPSLIWBYUPQ-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4Cl)C3=O)cn(Cc3ccccc3)c12 409141678 IMXJHCNPVSFPJU-MYYYXRDXSA-N 487.024 7.142 0 40 JKAB Cn1c(-c2ccc(Cl)cc2)c(-c2ccccc2)s/c1=N\C(=O)c1ccccc1-c1ccccc1 409204385 GJBUSLHOJXJHOZ-YCNYHXFESA-N 481.020 7.482 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)cc2)n1C 409338854 PMTNHRXAOQCYRT-NSHDSACASA-N 455.798 5.559 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cc2cc(Br)ccc2o1 409340777 BDSXNSIVKZYIEU-UHFFFAOYSA-N 477.771 5.375 0 40 JKAB CC[C@@H](C(=O)N1CCCCN(C)C(=O)c2ccccc2OC[C@H]1Cc1ccccc1)c1ccccc1 643561229 XTLHWDBIJGQBMZ-KAYWLYCHSA-N 484.640 5.565 0 40 JKAB COc1ccccc1-c1cccc(C[C@@]2(C(=O)NC3CCN(Cc4ccccc4)CC3)CCCO2)c1 2037834447 GCFHKBHTLHBQOG-WJOKGBTCSA-N 484.640 5.235 0 40 JKAB Cc1cc([C@H](C)c2ccccc2)c(-[n+]2csc3c2CCCCC3)c([C@H](C)c2ccccc2)c1 2382215928 DGIYJWZNAGXRIZ-DNQXCXABSA-N 452.687 7.906 0 40 JKAB O=C(N[C@H](Cc1ccccc1)c1ccc2c(c1)OCCCO2)c1ccc(I)cc1 668042 KONUXGZUCMXNRF-OAQYLSRUSA-N 499.348 5.166 0 40 JKAB CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 703526 UJFZPHLASRAGJE-MHZLTWQESA-N 486.568 5.378 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccccc2)c(C)c1 915369 JDODVMMPHWFHKF-UHFFFAOYSA-N 471.630 5.844 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc4ccccc34)n2)cc1OC 919984 AFDQGFAEHYVSGX-UHFFFAOYSA-N 499.514 6.064 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccccc4Cl)cc3C2=O)cc1Cl 992762 AFKASFGGXULSMU-UHFFFAOYSA-N 468.292 5.142 0 40 JKAB CCOc1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(C)cc2)c1 1333133 HOHIHWQRNBFCOL-AREMUKBSSA-N 484.531 5.350 0 40 JKAB O=c1c2c(nc(SCc3ccccc3)n1Cc1ccco1)-c1ccccc1CC21CCCCC1 1819964 YJEGTUIKYURGCO-UHFFFAOYSA-N 468.622 6.602 0 40 JKAB CCCc1nc2sc3c(SCC(=O)c4ccc(F)cc4)ncnc3c2c2c1CCCC2 1833317 KSRNQDRGZSGNEP-UHFFFAOYSA-N 451.592 6.185 0 40 JKAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12 1895371 FITLOOMCTGLBMX-UHFFFAOYSA-N 488.594 5.437 0 40 JKAB O=C(Nc1c(Cl)cncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(O)cc12 2003640 DPHDSIQHVGSITN-UHFFFAOYSA-N 458.276 5.058 0 40 JKAB CCOc1ccccc1Oc1c(C)oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2c1=O 2103033 PEPLLBJWPIUMHD-UHFFFAOYSA-N 460.438 5.240 0 40 JKAB biogenic O=C(Nc1ccc2nn(-c3cccc(Cl)c3)nc2c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 2138863 DGCCEBSMZBZFFR-UHFFFAOYSA-N 483.742 6.893 0 40 JKAB CCc1ccc(-n2c(SCc3ccccc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1 2143281 GZORZAVPAXULMY-UHFFFAOYSA-N 467.059 6.834 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1c(F)cccc1Cl 2170185 XGPLLTLZGZZTQT-LPYMAVHISA-N 453.922 6.295 0 40 JKAB CCCCOc1ccc(-c2nc(SCCCC)c3c4c(sc3n2)COC(C)(C)C4)cc1 2214243 UODOFGIAUHDMSM-UHFFFAOYSA-N 456.677 7.281 0 40 JKAB Cc1ccccc1Nc1nnc(-c2ccc(C)c(S(=O)(=O)NC(C)(C)C)c2)c2ccccc12 2297393 JDEMZZLCMOEXHQ-UHFFFAOYSA-N 460.603 5.734 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nnc2-c2ccccn2)cc1 2331119 AAAWZLLCDOMFEJ-UHFFFAOYSA-N 480.391 5.131 0 40 JKAB CCOc1cc(-c2nc(-c3ccc(-c4ccc(C)cc4)nc3OC)no2)cc(OCC)c1OCC 2402125 OFYZQYAMWGFFBD-UHFFFAOYSA-N 475.545 5.979 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 2422488 MICUDCKTBRZGIU-LJQANCHMSA-N 467.934 5.009 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1 2424538 SZCLLEZJANHGGB-LJQANCHMSA-N 497.370 5.469 0 40 JKAB CCc1cc([C@@H](c2cccc(Cl)c2)N2CCC(C)CC2)c(NC(=O)c2ccccc2)s1 2551891 ZASGTWAGVLSTRG-XMMPIXPASA-N 453.051 7.038 0 40 JKAB Cc1ccnc(N(C(=O)c2cc(Cl)ccc2Cl)C(=O)c2cc(Cl)ccc2Cl)c1 2728052 VBCGOYOQNSRVCK-UHFFFAOYSA-N 454.140 6.491 0 40 JKAB CCN(CC)c1ccc2cc(-c3nc(-c4ccc(Cc5ccccc5)cc4)cs3)c(=O)oc2c1 3214852 NWNZQUSFRYWRDR-UHFFFAOYSA-N 466.606 7.021 0 40 JKAB biogenic CCOC(=O)c1sc(NC(=O)CSc2ccc3ccccc3c2Br)cc1C 3235944 PTVYCANBUYYRMA-UHFFFAOYSA-N 464.406 5.880 0 40 JKAB S=C(Nc1ccccc1)C1=C(N2CCCCC2)/C(=C/c2ccc(Br)cc2)CC1 3281410 HJNRJBUJAZXINB-HTXNQAPBSA-N 453.449 6.806 0 40 JKAB Cc1cc(=O)oc2cc(OC(=O)C[C@H](NC(=O)c3ccccc3Cl)c3ccccc3)ccc12 3292581 UPQZOBBUXFDGSL-QFIPXVFZSA-N 461.901 5.222 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3F)n2Cc2ccco2)cc1 3308909 BICAMENPEWKENC-UHFFFAOYSA-N 472.929 5.118 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c2ccc(C)cc2)cc1 3311962 JMMGFOXSCYKRIL-XMMPIXPASA-N 470.352 5.507 0 40 JKAB COc1ccc(OCCSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2C(C)C)cc1 3326026 YIWWUBUHKXYOKT-UHFFFAOYSA-N 459.615 6.546 0 40 JKAB Cc1cc(C)cc(NC(=O)CCN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc3ccccc3c2)c1 3329804 QDNQOYOATNTVDM-UHFFFAOYSA-N 486.637 6.298 0 40 JKAB CC(C)c1ccc(Nc2nnc(SCC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)s2)cc1 3350306 AHIXOVFUVXTBAK-UHFFFAOYSA-N 484.650 7.528 0 40 JKAB C[C@@H](OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C(=O)N1CCc2ccccc2C1 3365384 ORLRSYCPEUCXPF-MRXNPFEDSA-N 476.985 5.747 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3Cl)n2-c2ccccc2)cc1 3390312 ZBTZATVEADQJLN-UHFFFAOYSA-N 495.023 6.755 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1c(Cl)cccc1C(F)(F)F 3418089 JYCJCWXSTWGMDY-UHFFFAOYSA-N 461.823 5.385 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc(-c3ccco3)nc3ccccc23)cs1 3533441 KKVTWIZBMHZPLD-UHFFFAOYSA-N 483.549 5.798 0 40 JKAB Cc1ccc([C@H](C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 3615637 QQNBVEBYKRMXIV-TYRRTCONSA-N 470.569 5.699 0 40 JKAB O=C(Nc1cccc2c1N[C@@H](c1ccc(Cl)cc1)[C@H]1CCC[C@@H]21)c1cc(F)c(F)cc1Cl 3624951 QYHFVNQQKSHJPJ-SYJLOODJSA-N 473.350 7.574 0 40 JKAB Cc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCCc4ccccc43)c(=O)[nH]c2cc1C 6194945 QPVOCGUVNQQDJI-AREMUKBSSA-N 468.605 5.179 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 6281480 JBONEUORTBWDBU-UHFFFAOYSA-N 463.603 5.155 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1O[C@@H](C)CC 8439193 OLTVOLKPOUSZHU-TTXZLZEXSA-N 482.602 5.554 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 8586268 UNHUQUFLJQWSPR-SANMLTNESA-N 496.615 5.121 0 40 JKAB CCc1ccc(-n2c(SCc3nc(-c4cc(OC)ccc4OC)no3)nnc2-c2ccccc2)cc1 8612722 ABXZMEPUPUAYDE-UHFFFAOYSA-N 499.596 5.856 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2nnc(-c3ccccc3I)s2)cc1 8767823 KQIXGFPREXNIDD-UHFFFAOYSA-N 463.344 5.360 0 40 JKAB COCCOC(=O)c1c(C)n(CCOc2cccc(Cl)c2Cl)c2c1cc(O)c1ccccc12 8782983 NSOYGTWILXAJPQ-UHFFFAOYSA-N 488.367 5.998 0 40 JKAB biogenic,in-vitro O=C1Nc2ccc(Cl)cc2[C@@]12Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 8798544 CTQRGOOYUAGKDN-NZQKXSOJSA-N 498.739 5.590 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3cc(=O)n4ccsc4n3)n2Cc2ccccc2)cc1 8825826 KJRPRBPSUOFOFS-UHFFFAOYSA-N 487.654 5.653 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3ccccc3o2)cc1 8868763 CEHFLZUINWETGC-UHFFFAOYSA-N 496.475 5.221 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)CN1C(=O)N[C@](c2ccccc2)(c2ccc(C)c(C)c2)C1=O 8894237 NNWXZZARHFYIQP-SSEXGKCCSA-N 499.611 5.044 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCC[C@H](c2nc3ccccc3s2)C1 9048624 KYVUXVXRGMOBEE-FQEVSTJZSA-N 489.670 5.312 0 40 JKAB Cc1ccccc1CN1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1 9062941 JNSJMAHZAGDGMK-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB O=C(Nc1s/c(=N\c2ccccc2)n(C[C@H]2CCCO2)c1-c1ccccc1)c1ccc(Cl)cc1 9066609 LUKOIPXHZBVAST-JIDDHEAESA-N 490.028 6.534 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 9076134 CEMJGRMNHYVSDG-GHTZIAJQSA-N 469.360 5.540 0 40 JKAB O=C(CSCc1ccc(Cl)cc1Cl)Nc1cccc(C(=O)Nc2nccs2)c1 9113184 KQWNKSLCXCUVMT-UHFFFAOYSA-N 452.388 5.574 0 40 JKAB COc1ccccc1-c1nc2c(c(SCc3ccc(Cl)cc3)n1)Cc1c(CO)cnc(C)c1O2 9116334 URYFJIFXZXVRBO-UHFFFAOYSA-N 492.000 5.990 0 40 JKAB O=C(Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3)Nc1ccc2ccccc2c1 9234109 LGSZSRLUUVHZSG-UHFFFAOYSA-N 465.578 5.796 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c(ncn3nc(-c4ccccc4Cl)nc13)O2 9266502 QDLRZQDMRRKJBK-NRFANRHFSA-N 480.915 5.818 0 40 JKAB COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc4ccccc4n32)cc1OC 9288271 BWUYVDGIOGPBCW-XMMPIXPASA-N 458.493 5.120 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2cccc(C)c2C)cc1 9295383 UXWREWSVSVXVJO-DQEYMECFSA-N 485.613 5.180 0 40 JKAB Cc1cccc(-n2c(C)c(C)c3c2ncn2nc(CSc4nc5ccccc5s4)nc32)n1 9344013 XHHOHUSTRVYYEN-UHFFFAOYSA-N 457.588 5.290 0 40 JKAB Cc1cc2oc(C(=O)Nc3nnc(SCc4ccc(Cl)cc4)s3)cc(=O)c2cc1Cl 9348570 YJIYKFVMHYKOEB-UHFFFAOYSA-N 478.382 5.804 0 40 JKAB O=C(CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)c1c[nH]c(C(=O)N2CCCC2)c1 9378201 ZLPOGWTXMMGGBE-UHFFFAOYSA-N 468.629 5.406 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)Cc1cccc3ccccc13)CC2 9391249 RCNUTTZXVZDYIV-HHHXNRCGSA-N 485.555 5.744 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1 9402926 WGEDJJKOKVZSSR-UHFFFAOYSA-N 458.587 5.362 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccc(F)cc1 9461120 YNIATFNKXZHLPP-XZOQPEGZSA-N 494.954 6.492 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OCC 9546586 YSVRKIMXZXSZJB-SANMLTNESA-N 484.552 5.906 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)c3c(-c4ccc(C)cc4)nn(-c4ccc(C)cc4)c3n2)cc1 9594498 LZNLWOUWMGAQBO-UHFFFAOYSA-N 473.498 7.399 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)nc3c2Cc2ccccc2O3)cc1 9859625 JLVRETAUNMXPGQ-UHFFFAOYSA-N 489.984 6.233 0 40 JKAB COc1cc(-c2nnc(SCC(=O)c3ccc4c(c3)-c3ccccc3C4)o2)cc(OC)c1OC 10021578 LFWUDRUOYCPCMM-UHFFFAOYSA-N 474.538 5.309 0 40 JKAB CCOc1cccc(C(=O)Nc2ccc(-c3nc4cc(CC)cc(Br)c4o3)cc2)c1 10119729 QULCQKYRICMKLJ-UHFFFAOYSA-N 465.347 6.471 0 40 JKAB CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 11666686 HAJUGEUHVOQGPR-BDTNDASRSA-N 484.499 5.478 0 40 JKAB CC[C@H](C)c1ccc2c(c1)OCCOCCOc1ccc([C@H](C)CC)cc1OCCOCCO2 12418698 OOJUGIGBZALQEV-SZPZYZBQSA-N 472.622 5.976 0 40 JKAB CN(C)c1ccc(C2=NNC(c3ccc(C(C)(C)C)cc3)=Nc3ccc(Br)cc32)cc1 12485617 RJFLCVRAVMUJGU-UHFFFAOYSA-N 475.434 6.247 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3ncc(Cl)c(C)c3Cl)o2)cc1 12517362 QXJXIZHEGLSPCB-UHFFFAOYSA-N 466.394 5.324 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cc(F)c(F)cc2Cl)sc2c1CC[C@@H](C)C2 12549241 XQLZYYDLNORIPG-GHMZBOCLSA-N 485.936 5.165 0 40 JKAB CCOc1ccc(C(=O)[C@H](C)Sc2nnc3n(-c4ccccc4C)c(=O)c4ccccc4n23)cc1 12596173 WQVOZNBGLGSUSF-SFHVURJKSA-N 484.581 5.104 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\NNc3ccnc4cc(Cl)ccc34)c3ccccc3C2=O)cc1 12649729 FUNVEMDAVMUUFB-HAHDFKILSA-N 484.943 5.037 0 40 JKAB Cc1cc(C)c(C(=O)[C@@H](C)Sc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1C 12782012 IRAJYQMUSODREO-LJQANCHMSA-N 499.658 5.200 0 40 JKAB O=C(Nn1cnc2ccccc21)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 12797831 HPRKQZWKMPNICR-UHFFFAOYSA-N 462.488 5.019 0 40 JKAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Oc3cccc(Cl)c3)c2)cc1Cl 13102048 ALBPAIDUBOILND-UHFFFAOYSA-N 496.368 5.055 0 40 JKAB Cc1cc2cc(CN(C3CCCC3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2cc1C 13498912 NEBDXMQRIORMEZ-HHHXNRCGSA-N 484.648 5.322 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500929 MBTJTFVWIYAGAW-DEOSSOPVSA-N 474.609 5.383 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)sc2c1 13893144 DUITYFXSFAVSPX-UHFFFAOYSA-N 459.958 6.816 0 40 JKAB CC[C@@](C)(NC(=O)c1cccc(N2C(=O)CS[C@H]2c2ccccc2)c1)C(=O)Nc1ccc(C)cc1 13943343 IGZQGASGAGENNG-XTEPFMGCSA-N 487.625 5.311 0 40 JKAB Cc1cc(OCC(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)ccc1Cl 14279173 JYHFYTXMVMFSMN-UHFFFAOYSA-N 498.410 5.282 0 40 JKAB Cc1cc2occ(CC(=O)Nc3nnc(SCc4ccc(F)cc4)s3)c2cc1C(C)C 14358905 CXVMZHMXMTYWTA-UHFFFAOYSA-N 455.580 6.329 0 40 JKAB Oc1ccc(/C=C2\c3cc(O)cc(O)c3[C@@H](c3ccc(O)cc3)[C@@H]2c2cc(O)cc(O)c2)cc1 14637564 BIQMSWPBPAKGSE-RVMRZQENSA-N 454.478 5.390 0 40 JKAB biogenic,in-vitro CC(C)(C)c1ccc(C(=O)NC[C@@H]2CCC[C@@H](CNC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 15225941 JWUWTMCDRVRNCU-FGZHOGPDSA-N 462.678 6.248 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H]([C@H](C)CC)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 15783614 GIHMYYMZVVCWAD-MQNAVGNWSA-N 476.646 5.965 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 15944916 KWLNHKCGWIHDTE-UHFFFAOYSA-N 470.956 8.092 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15999255 BRYMWRQCRUSLGF-BQJUDKOJSA-N 469.368 5.124 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c2ccc(C)cc2)cc1 16291660 YUEJZPXZJDFDFS-WKWYISCVSA-N 465.980 6.380 0 40 JKAB O=C1c2ccccc2C(=O)N1C1CCC(CC2CCC(N3C(=O)c4ccccc4C3=O)CC2)CC1 16524335 LCROBDIKILMEKL-UHFFFAOYSA-N 470.569 5.087 0 40 JKAB C[C@H](NCc1cc(Br)ccc1OCc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 16576143 NZRCRZQVQMIXAF-MPVQEXEOSA-N 472.442 6.862 0 40 JKAB COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)c(Cl)c1 16576171 OLSGXRQMZKZLJR-XPTXIFGASA-N 474.472 7.276 0 40 JKAB CCOc1cc(CNCc2ccc(F)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16688585 NAPWIJDXVSTXOR-UHFFFAOYSA-N 468.783 7.053 0 40 JKAB CC(C)c1ccc2c(c1)CC[C@H]1[C@]2(C)CCC[C@@]1(C)CNCc1ccc(OCc2ccccc2)cc1 16949693 YOOHGKDQFVKYOV-OUYGKKDFSA-N 481.724 8.189 0 40 JKAB O=C(CSc1nccn2nc(-c3ccccc3)cc12)Nc1ccc(Br)cc1F 17191797 LASJEDLNPKCQFQ-UHFFFAOYSA-N 457.328 5.029 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@H]1c1ccccc1Cl 17243872 RDQKREKOMJRAMP-NRFANRHFSA-N 477.977 5.596 0 40 JKAB Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2ON1c1ccccc1 18009398 RBBCIPDUDXIEHR-VSKRKVRLSA-N 452.432 5.065 0 40 JKAB O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]([C@H](c1ccccc1)N1CCCCC1)N1CCCCC1 19366129 SXPCWCDTYMFJNW-XZWHSSHBSA-N 468.641 6.743 0 40 JKAB CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3N2)cc1 19894440 JCKDKTYLRSZZBV-RPWUZVMVSA-N 497.565 5.064 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 20050046 JYTVCHCIAMAXJD-AREMUKBSSA-N 480.630 5.281 0 40 JKAB COc1ccc(NC(=O)N[C@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)c(OC)c1 20247506 MQPWCIVCYQAEFJ-OAQYLSRUSA-N 464.909 5.318 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccc(OCc5ccccc5)cc4)ccc3o2)cc1OC 20411948 YJFYSQZUPSXQPL-UHFFFAOYSA-N 480.520 6.343 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(-c2ccc(CO)o2)cc1 20429025 XAEPBSIIYLZWOQ-JLHYYAGUSA-N 454.309 6.658 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 20461240 ZNKXZVVUALMYHK-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 20477711 PUGAEBIMAPRSDJ-LRSLUSHPSA-N 495.387 5.453 0 40 JKAB O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20509537 SUXVZHZNRBTPAQ-UHFFFAOYSA-N 481.448 6.756 0 40 JKAB CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(C)c4)cc3Cl)CC2)cc1 20595478 YUWVLIHGLQPCEV-UHFFFAOYSA-N 492.019 5.652 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)N(C)Cc1cccc(F)c1 21984561 WGOUXBNPTHSOIB-QGZVFWFLSA-N 472.655 5.714 0 40 JKAB CCOc1ccc(Nc2nnc(SCc3csc(-c4ccc(Cl)cc4)n3)s2)cc1 23983609 SXIPIHBSOQUPMJ-UHFFFAOYSA-N 461.037 6.750 0 40 JKAB O=C(Nc1cccc(O)c1)c1nc(SCc2ccc(Cl)cc2)ncc1Br 28291969 UCMUETZRPUOUIR-UHFFFAOYSA-N 450.745 5.143 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 30937904 DLJXPPOQFRUZSS-GOSISDBHSA-N 471.453 6.995 0 40 JKAB Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)Nc1ccc(N2CCCC2=O)cc1 31743260 ZMLILZLNAVEHLN-UHFFFAOYSA-N 457.361 5.104 0 40 JKAB CCOc1ccc(C(=O)Nc2cnc(C)n2-c2nc(-c3ccc(F)cc3)cs2)cc1OCC 32615915 XOSLISLDGLQUMF-UHFFFAOYSA-N 466.538 5.493 0 40 JKAB CCCCCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N\c1ccc(C)cc1 32624425 PDLIYCXXGSGWRD-QPLCGJKRSA-N 471.692 5.978 0 40 JKAB COc1ccc(Cl)cc1NC(=O)Nc1ccccc1SCc1cc(=O)n2cc(C)ccc2n1 33026477 JSMCEVVKKRLUBX-UHFFFAOYSA-N 480.977 5.601 0 40 JKAB CCn1c(SCc2nc(=O)c3c4c(sc3[nH]2)CCCC4)nnc1-c1ccc(Cl)cc1 33603290 FHYLWIOXBIMGQI-UHFFFAOYSA-N 458.012 5.088 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1Cl)c1sc2cc(Cl)ccc2c1Cl 33658720 XVONTVUQKZUWET-UHFFFAOYSA-N 450.199 6.642 0 40 JKAB Cc1ccc(CSc2nnc([C@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2C)cc1 33719941 QZIJWVZSGRHCOB-LJQANCHMSA-N 463.434 5.850 0 40 JKAB CCc1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 33725468 LOJNCTMOQJTKPD-UHFFFAOYSA-N 466.647 5.122 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCCOc2ccccc2C)c(OC)c1 33783386 BRTKJGZKZSHHKE-XMMPIXPASA-N 480.586 5.229 0 40 JKAB COC(=O)c1ccc(COc2ccc(/C=C(/CCC(=O)O)c3nc4ccccc4s3)cc2)cc1 34828053 KPUBVNLDWYJCGU-PGMHBOJBSA-N 473.550 6.067 0 40 JKAB Cc1c(Cl)cccc1NCc1ccc(OCC(=O)Nc2ccccc2Cl)c(Br)c1 35147578 RYQXPLYBIGXMLY-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB Cc1ccccc1[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccccc1 36067584 GQSIXBDSDRNJKE-NTKDMRAZSA-N 471.022 5.017 0 40 JKAB Cc1noc(C)c1COc1ccccc1C(=O)Nc1cc(C)n(Cc2ccc(F)cc2Cl)n1 36617859 WONJBOHRUAWSNG-UHFFFAOYSA-N 468.916 5.468 0 40 JKAB O=C(CSCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 44947730 UJLURQXMCYFMEX-UHFFFAOYSA-N 499.416 5.805 0 40 JKAB O=c1/c(=C/c2ccccc2Cl)sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 59678045 KGDXIPPOPWCTHT-GJFKPFFXSA-N 489.427 5.626 0 40 JKAB COc1cccc(Cn2c(SCc3ccc(C)c(C)c3)nc3c(oc4ccccc43)c2=O)c1 67259830 LZFTVCYIANAINO-UHFFFAOYSA-N 456.567 6.109 0 40 JKAB CC(C)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)c1 67291184 ZZEOKIRSZUIWDQ-UHFFFAOYSA-N 487.581 5.028 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3ccc(Cl)cc3F)nc3ccsc3c2=O)ccc1F 67673696 IUFPPJZCOZJZFO-UHFFFAOYSA-N 477.945 5.418 0 40 JKAB CC(=O)N1C[C@H](C)CC[C@]12O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 70691633 JXAZKNVJWYDQJY-MSEMPZPQSA-N 455.683 5.546 0 40 JKAB biogenic CC(C)n1cnc([C@@H]2CN(Cc3ccccc3)c3ccc(C(=O)Nc4cccc(F)c4)cc32)n1 96156375 JCCOQOIHZJHQSL-XMMPIXPASA-N 455.537 5.403 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)[C@@H](c4cccnc4)C3=C(O)C2)cc1 100426027 AQURXAZLEXEGHY-LGGPFLRQSA-N 481.552 5.805 0 40 JKAB COc1ccc(-c2csc(C3=C(O)CN(c4cccc(C(F)(F)F)c4)C3=N)n2)cc1OC 102718176 YRQCZYFNZNAAIQ-UHFFFAOYSA-N 461.465 5.613 0 40 JKAB Cc1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)cc1C 103013140 RFGJFIQFIVPWEU-NAKRPHOHSA-N 477.516 5.375 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccccc2)C(=O)N1Cc1ccc(Br)cc1 106722353 AWWVRDWJPGGOQD-HMAPJEAMSA-N 480.383 6.265 0 40 JKAB O=C1S/C(=C\c2ccc(O)c(Br)c2)C(=O)N1Cc1ccc(Br)cc1 106725102 RVVMTPQQKNMYEH-NVNXTCNLSA-N 469.154 5.154 0 40 JKAB Fc1cccc(COc2ccc(C(=S)N3CCN(Cc4ccccc4)CC3)cc2Br)c1 109043720 NSAWHTZAMNMROV-UHFFFAOYSA-N 499.449 5.661 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1Cc1ccccc1 214041061 JBZFYZHMZODTMI-WSDLNYQXSA-N 470.377 6.809 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccc(Cl)cc2)cc1 222931690 HJDABMQCDRZBKE-FQEVSTJZSA-N 497.060 5.600 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 222970329 SBRSADXVXVWQME-MRXNPFEDSA-N 499.866 6.138 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 223222711 SZHLEACVOSBSBL-MHZLTWQESA-N 486.656 5.448 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 223284764 QLEMFTDGHDQFCQ-MRXNPFEDSA-N 453.435 5.419 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1C 223440627 HFTNUZXBPPUXMV-MMTVBGGISA-N 493.072 6.530 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 223483490 CUOTXMCNSMOYCQ-SANMLTNESA-N 497.010 5.414 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)NC(C)(C)C)cc1 223578155 JNRYDFNQPIPYDN-QHCPKHFHSA-N 477.476 6.211 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 223856154 HUFAITAXIUHIEL-JOCHJYFZSA-N 481.489 6.118 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)oc3ccccc34)ccc2C)c1 223952843 VLPPRIMPYLIYSI-UHFFFAOYSA-N 484.577 6.564 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1 224095911 NFORZMYSESGOGT-NDEPHWFRSA-N 472.629 5.157 0 40 JKAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)s1 224131353 XVLFYLBEFLUYFJ-UHFFFAOYSA-N 496.639 5.192 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 224156624 YHFGAYHGTBLYCW-RUZDIDTESA-N 452.664 5.403 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 224198967 VXWSXAQOMOBAGT-RUZDIDTESA-N 466.984 5.188 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 224328136 BIHSYQJOSCTOHD-NTFVMDSBSA-N 480.608 6.465 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(C)c1 224450450 MJOZHUDLHONXFJ-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 224469445 YSRXHOJIQLPBAP-FQEVSTJZSA-N 471.425 5.309 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 224483392 JBMXSJTYOXUQKY-DEOSSOPVSA-N 475.460 6.019 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 224501338 FGILJFISRYNKCG-LJQANCHMSA-N 471.022 5.284 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCCC1 224817318 HUMLNSTZDRYZBF-HXUWFJFHSA-N 471.041 5.708 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1C 224893648 MTFFCVHSTQIPJO-LJQANCHMSA-N 491.459 5.855 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)cc1Cl 224951818 UJLMYWHLBWVRKZ-LOSJGSFVSA-N 490.032 5.723 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224977721 WCEZGPBXCXGLMK-QGZVFWFLSA-N 477.432 5.411 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225115677 UZERAVRCTWZESV-MHZLTWQESA-N 490.669 5.093 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225207664 ZFTISSHJKPTHKT-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)C)cc1 225223957 UDNSOEGJPBSUFX-IBGZPJMESA-N 489.454 5.285 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccccc1 225342445 IEIRCNCPHQEDJW-FQLXRVMXSA-N 496.680 6.513 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)c(C)c1 225545155 XTSYGVVGGKJAOM-AUSIDOKSSA-N 489.454 5.167 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1 225575576 ZTYMPPGKZVFHDG-SXOMAYOGSA-N 481.625 5.182 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1 225597127 JORNAGPQPSEEKG-DEOSSOPVSA-N 467.034 5.208 0 40 JKAB CCOC(=O)c1cc(NC(=S)NCCCSCc2ccccc2Cl)ccc1Cl 225607699 GXJNVSWKHQLWCY-UHFFFAOYSA-N 457.448 5.780 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 225724626 LVPADTUSYILKFD-JTSKRJEESA-N 481.489 5.949 0 40 JKAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl)c1ccccc1C 225807368 CVLGHLXHNDODCS-NRFANRHFSA-N 487.046 5.503 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1nc(Cl)cc(Oc2ccccc2)n1 225989405 QJMQFMZBLHQAIU-UHFFFAOYSA-N 487.456 6.764 0 40 JKAB CC(C)CCC[C@@]1(C)Oc2cc(O)ccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(C(=O)OC(C)(C)C)CCO3 257272761 NDTJBOYGQKFSAL-LONWNBDUSA-N 475.626 5.453 0 40 JKAB COc1ccc([C@@H]2OCC[C@@]34C[C@H]5C[C@@]23[C@H](c2ccc(OC)cc2)N(C(C)=O)[C@@H]4C5(C)C)cc1 257297581 RHXXUOXXBJCGHC-MKDHPHKKSA-N 461.602 5.560 0 40 JKAB CCCc1cc(Nc2cc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)ccn2)[nH]n1 257326207 WWGRUBQFXIOLBA-UHFFFAOYSA-N 455.965 5.388 0 40 JKAB C[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1C(=O)O 257339596 ZCKRGCHLVWJCAE-INIZCTEOSA-N 458.341 5.860 0 40 JKAB O=C(N[C@@H](Cc1cccc(Br)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 394925928 DVFUYONVXYLOHW-NRFANRHFSA-N 484.321 5.123 0 40 JKAB O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 408543400 DERYDYQSGHPVOS-UHFFFAOYSA-N 490.625 5.681 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCSc2ccc(C)cc2)cc1OC 408562846 FUCKFSVBEKWBIG-UHFFFAOYSA-N 478.614 5.106 0 40 JKAB CCCOc1ccc(/C=C/C(=O)Nc2ccccc2I)cc1OCC 408568271 SJLDUJHUJSYUPS-ZRDIBKRKSA-N 451.304 5.131 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)nn12 408572518 JDFPKOBAMLNGPD-UHFFFAOYSA-N 479.521 5.187 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2c(C)cc(C)cc2C)c1 408580361 QGVISSQCFGDUIF-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)c2)o1 408600279 XZHDZLKUMIQHMK-UHFFFAOYSA-N 475.884 6.000 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OCc1ccccc1F 408603816 CYPWQLQCGMFSPE-UHFFFAOYSA-N 478.789 7.140 0 40 JKAB Cc1cc(Br)ccc1NCc1ccccc1OCc1ccc(Br)cc1 408613425 UDOALTLNUPPSRU-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)cc2C(C)C)ccc1OCc1ccccc1 408623331 SLWINJMNVLOMQN-UHFFFAOYSA-N 468.391 6.803 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2)cc1 408648209 WBPNSXDAKPGLDI-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cccc(C(=O)N4CCCCCC4)c3)c2c1 408679341 GPSVWHXAAZIKRH-UHFFFAOYSA-N 498.026 7.132 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(NC(=O)c5ccccc5)c4)c3)C(=O)[C@@H]2C1 408683509 MZFUEEBXGMCBPL-LOSJGSFVSA-N 479.536 5.037 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(C)c3)n2)c1 408698429 NUOBXEBXCHJHJH-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OCc1ccccc1Cl 408737111 JQHXTSJJLVONBO-NDENLUEZSA-N 454.309 5.926 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(c3cccc(C)c3)OC2=O)cc1 408846843 RMTLWEPWBAESNO-KGENOOAVSA-N 476.326 5.630 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)cc1Cl 408921803 XOILVMYEUFIRPS-UHFFFAOYSA-N 489.062 5.654 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)NC3CCCCC3)c3c(CC)cccc23)C1=O 409141013 GRHFOTVZQWJTME-JCMHNJIXSA-N 467.635 5.489 0 40 JKAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2cccc(Br)c2)C1=O 409170517 VDVXXDVVRKOTFW-UDWIEESQSA-N 454.345 5.847 0 40 JKAB Cc1cccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccc(C)c(C)c3)c3ccccc3)cc2)c1 409176356 LFYBTQCCONZHAD-SSEXGKCCSA-N 464.561 6.972 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)cc(I)c1OCc1ccccc1 409179233 QNYIDLKZRBQFFE-UHFFFAOYSA-N 493.772 6.534 0 40 JKAB Cc1cccc(OCc2ccc(C(=O)O[C@H](C(=O)c3ccc(Cl)cc3)c3ccccc3)cc2)c1 409179573 SIDNXLYGRJAXBU-NDEPHWFRSA-N 470.952 7.008 0 40 JKAB O=C(OCC(=O)c1ccccc1Cl)c1ccc(COc2ccc(Br)cc2)cc1 409180547 ZGZCDKQCUQIJEG-UHFFFAOYSA-N 459.723 5.721 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2cc(OC)ccc2OC)nc1-c1cc(C)ccc1C 409204037 BYRJHGLAELBYAS-UHFFFAOYSA-N 466.603 5.998 0 40 JKAB Cc1c(Cl)cccc1NCc1ccc(OCC(=O)Nc2ccccc2)c(Br)c1 409258904 WBNLCOIJKNVFRJ-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccccc3)cc2Br)cc1Cl 409259648 BXGAEJBOBSQJBR-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 409324022 QPKQCSCDDAITNI-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB Cn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cc2cc(Cl)ccc2o1 409348737 SLHXYHYFAWEKHM-UHFFFAOYSA-N 467.765 5.919 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)c4ccc(Cl)cc4)C3=O)o2)cc1 409349304 POTQLPFKMDBSMT-CIAFOILYSA-N 481.913 5.306 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C 409356772 GLLIIJSOIHBAIJ-UHFFFAOYSA-N 485.407 5.845 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409362563 RJNMBYZTRJTQKP-UHFFFAOYSA-N 485.437 5.908 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccc(Cl)cc1 409369928 HUMTXPXWNNYONB-UHFFFAOYSA-N 488.971 6.771 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)ccc1OCC(=O)Nc1ccc(Cl)cc1 409379764 ZHCMFKBLJCFHGY-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2C)c(C)c1 409410385 WDZKENZVJDVOFH-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB CC1(C)CCC[C@@](C)([C@H]2CC[C@@]3(C)[C@H]2[C@@H](O)C[C@@H]2[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)O1 584567057 PVLHOJXLNBFHDX-JBDMTVAXSA-N 460.743 6.741 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2ccccc2[C@@H]2O[C@H]([C@@H]3CCCN3C(=O)OC(C)(C)C)[C@@H](C(=O)O)C[C@H]21 585263192 JFSCXKQMSGIJIC-KHIWJOJISA-N 499.648 6.131 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(F)cc2)n(Cc2ccccc2)n1 585263417 JHCHPMCZQWLGOG-UHFFFAOYSA-N 458.533 6.211 0 40 JKAB Cc1ccc(C)c(CN2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)c1 643578611 AJWOESHHRVHDCG-NDEPHWFRSA-N 476.705 6.222 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 674255 PMBXTOHONJJYLI-DGCLKSJQSA-N 495.741 6.817 0 40 JKAB O=C(NC1(C(=O)Nc2ccccc2)CCCCC1)c1cccc(N2C(=O)CS[C@H]2c2ccccc2)c1 716467 JBZRPMVGZNKMND-MHZLTWQESA-N 499.636 5.537 0 40 JKAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4C)c3N2)c1 884012 AEEZTTOLYQOFJS-MOPGFXCFSA-N 464.875 5.766 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1cc(C(F)(F)F)ccc1Cl 887463 UTEFEQFJCSRHLA-UHFFFAOYSA-N 493.894 5.441 0 40 JKAB Cc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1S(=O)(=O)NCc1ccccn1 1089558 WTFNQIGVNDOQOE-UHFFFAOYSA-N 495.608 5.091 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1331906 WBCGNFDXKKGNFY-NDEPHWFRSA-N 493.567 5.050 0 40 JKAB Cc1nc(C)c(C(=O)N(c2cccc(Cl)c2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)s1 1364974 NLWCMVCGEHZFJE-FGZHOGPDSA-N 484.021 5.097 0 40 JKAB Cc1cc2c(ncn2Cc2ccccc2)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1C 1385915 YJAYUMQEHCGDPC-UHFFFAOYSA-N 460.386 5.809 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(C(F)(F)F)cc2)N2CCC(C)CC2)c1C 1448870 UTUOJZYOAWQLRV-QFIPXVFZSA-N 476.564 7.050 0 40 JKAB COc1cccc2c1NC(C)(C)c1ss/c(=N\c3ccc(OCc4ccc(Cl)cc4)cc3)c1-2 1786428 ALSNLIITFPCKIK-FVDSYPCUSA-N 495.069 7.611 0 40 JKAB Cc1ccc(C(C)C)cc1OCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1825549 SSHFJIZIQIUFMJ-UHFFFAOYSA-N 475.032 7.398 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2)cc1C 1862331 SDJXTSVMIAQKNW-MUUNZHRXSA-N 456.626 7.679 0 40 JKAB CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(C)(C)C)cc1)Nc1ccc(Br)cc1-2 2113787 OPWYEYGXSUBDDZ-NRFANRHFSA-N 499.478 6.994 0 40 JKAB O=C1c2ccccc2N[C@@H](c2ccc(OCc3c(F)cccc3Cl)cc2)N1c1ccc(Cl)cc1 2177226 IZMQZCWAFMQQNR-AREMUKBSSA-N 493.365 7.483 0 40 JKAB Cc1c(OC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)ccc2c3c(c(=O)oc12)CC[C@@H](C)C3 2217319 BHZVQLJALBKZER-IPJUCJBFSA-N 483.605 5.463 0 40 JKAB CC[C@]1(C)Cc2ccccc2-c2nc3nnc(SCC(=O)Nc4cc(Cl)ccc4C)n3c(O)c21 2234821 BKUGIYZSWNCZRG-RUZDIDTESA-N 494.020 5.413 0 40 JKAB Cc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@H]3c2ccccc2Cl)cc1 2246442 PIUCZFXKQWZFFW-RPWUZVMVSA-N 461.352 6.106 0 40 JKAB Nc1c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc2n1-c1ccc(Cl)c(Cl)c1 2256697 GMRVCQJLRGHOMM-UHFFFAOYSA-N 496.785 6.046 0 40 JKAB CCCCOc1ccc(-n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)cc1 2291286 ADQBXFISAGIBDT-UHFFFAOYSA-N 465.557 5.896 0 40 JKAB CCOc1c(Br)cc(/C=C2\N=C(c3cccs3)OC2=O)cc1Br 2300033 ZUGAWHWIXIPEIQ-WQLSENKSSA-N 457.143 5.016 0 40 JKAB CC1(C)Cc2c(sc3c2c(SCc2ccc(Cl)cc2Cl)nc2nnnn23)CO1 2323105 CGBMMVJLIUHAJZ-UHFFFAOYSA-N 452.392 5.184 0 40 JKAB CCCC(=O)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2 2367450 VGZFIEIRGPOYNY-UHFFFAOYSA-N 481.423 7.709 0 40 JKAB Cc1cc(C(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c(C)n1C[C@H]1COc2ccccc2O1 2635498 BRBFLZJDOYDZAE-ZJVMWOEPSA-N 499.485 5.403 0 40 JKAB CNc1ccccc1C(C)(C)c1cc(NC(=O)C2CCCC2)sc1C(=O)c1ccc(Cl)cc1 2643785 WNWBCOFFUUWXHV-UHFFFAOYSA-N 481.061 7.129 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3c([nH]c4ccccc43)c2=O)cc1 2720676 IRKAHVAQZFQDTN-UHFFFAOYSA-N 458.518 5.045 0 40 JKAB O=C(CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccc(F)cc1F 2741798 LCLJLWHBAAVQJS-UHFFFAOYSA-N 485.947 5.542 0 40 JKAB Cc1ccc(NC(=O)[C@H](OC(=O)C2(c3ccccc3F)CCCC2)c2ccccc2)cc1Cl 3374172 VRGRRLDHGJGGNI-XMMPIXPASA-N 465.952 6.523 0 40 JKAB COc1ccc2c(Cl)c(C(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)sc2c1Cl 3433339 ROCKOOGGNYUGLW-UHFFFAOYSA-N 493.368 5.137 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1 3445490 RSRAJMZLNVXBGB-UHFFFAOYSA-N 477.611 5.388 0 40 JKAB O=C(C[C@@H](C(=O)O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(C2CCCCC2)cc1 4117574 KXTJWJTZWMNLEA-DEOSSOPVSA-N 454.998 5.236 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccc(C)cc1 6135396 VLBBTTRRSWJUSD-UHFFFAOYSA-N 458.587 5.550 0 40 JKAB O=C(COc1ccc([C@@H]2CC(c3ccccc3)=Nc3ccccc3S2)cc1)Nc1ccccc1 8431445 JXVNBGSVEALHGQ-NDEPHWFRSA-N 464.590 7.062 0 40 JKAB COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1CSc1ccccn1 8444148 WNLONAODMKLSHK-AREMUKBSSA-N 453.567 6.154 0 40 JKAB aggregator Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C(C)C)cc3)c3nc(C)ccc3c2=O)cc1 8598719 KSRCJWPFZGFAGS-UHFFFAOYSA-N 453.542 5.006 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cc2c(s1)CCCC2 8692342 OOQZZTUJCFTHBO-UHFFFAOYSA-N 461.008 5.642 0 40 JKAB aggregator CC(=O)N(c1cccc(C)c1)c1nc(CSc2nccn2-c2cccc(Cl)c2)cs1 8719911 FJXMILLRCBVTTP-UHFFFAOYSA-N 455.008 6.268 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCc5ccccc54)sc3c2)cc1 8830924 SBLUBJVOIDNSRA-UHFFFAOYSA-N 473.623 5.929 0 40 JKAB aggregator O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc(-c2cccc(Cl)c2)o1 8832344 IOKANEADFAKZRJ-UHFFFAOYSA-N 456.885 6.851 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cccc(Cl)c1 8832572 LZWBUPQOKNFTLB-UHFFFAOYSA-N 454.357 5.208 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(OCc2ccccc2)c1 8832944 FXOYOMZTFFWJSI-UHFFFAOYSA-N 495.629 6.669 0 40 JKAB Cc1ccc2c(c1)[C@]1(Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN31)C(=O)N2 8837694 WKXHPIGRWUIXME-URXFXBBRSA-N 460.331 5.106 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)c(F)c1F 8899275 ORFQVTSRTGBXTO-UHFFFAOYSA-N 492.856 7.089 0 40 JKAB CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)c(C(=O)OCC)c1C 8901293 JXCJZMVROZIGGP-ACCUITESSA-N 487.961 5.975 0 40 JKAB CCC(=O)N(CC[C@]1(c2ccccc2OC)CCO[C@@H](C(C)C)C1)Cc1ccc(OC)cc1 9033835 LGWPJNZZBJLUFL-IAPPQJPRSA-N 453.623 5.606 0 40 JKAB biogenic Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1Cl 9064952 OCTFCYHGJRAIKM-UHFFFAOYSA-N 457.342 5.632 0 40 JKAB CCc1ccc(-c2nc3c(c(SCc4ccc(C)cc4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116415 RCMUGASUFQEHEC-UHFFFAOYSA-N 469.610 6.199 0 40 JKAB O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 9136239 ZBVPZTVHJSGIED-ODMWCWQSSA-N 462.927 7.055 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)c1 9190367 KKOQYFCWGMTKLU-UHFFFAOYSA-N 489.601 5.043 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4nn(-c5ccc(F)cc5)ccc4=O)cc3)sc2c1 9206274 QQLCNIBPBNVUCP-UHFFFAOYSA-N 456.502 5.209 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC(C)C 9234030 GYMAWAOEDUMJTQ-WSDLNYQXSA-N 468.575 5.022 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(CN4CCCC4)cc3)nnc2-c2ccncc2)cc1C 9379162 IPJHPKUNAPQTIR-UHFFFAOYSA-N 498.656 5.273 0 40 JKAB CCCCNS(=O)(=O)c1cccc(NC(=O)c2ccc(CSc3nc(C)cs3)cc2)c1 9389181 HJKIXBHRGYXGDX-UHFFFAOYSA-N 475.661 5.075 0 40 JKAB O=C(c1sc2cc(Cl)ccc2c1Cl)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 9424826 AWSLDWBVGBJSJE-HNNXBMFYSA-N 488.845 5.691 0 40 JKAB Cc1sc2nc(S[C@@H](C)c3nnc(-c4ccccc4)o3)n(Cc3ccccc3)c(=O)c2c1C 9595554 LJFSQVKCYZCRTL-KRWDZBQOSA-N 474.611 6.026 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2C)cc1C 9834259 DCNNDCVLDJWDAU-UHFFFAOYSA-N 469.566 5.788 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CCC(=O)c3cccs3)ccc2Cl)c(C)c1 9957190 SUMGZRXEKYGHBM-UHFFFAOYSA-N 477.007 5.421 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCc3ccccc3)ccc2Cl)c(C)c1 10110299 TXRYGVXPXBRKJY-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB CC[C@H](NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccc(Cl)cc1 10844899 PXBLIKARNTUJJU-SFHVURJKSA-N 480.417 5.356 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)CC1 12140059 KWCMKVZFLRFYRE-UHFFFAOYSA-N 460.905 5.032 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccccc2Cl)c1 12550661 UKPHDGBFRUONDS-UHFFFAOYSA-N 496.972 5.564 0 40 JKAB Cc1cc(C)c2cc(C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)[nH]c2c1 12611643 ZOUKBRNSPGZYOF-UHFFFAOYSA-N 459.540 5.610 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 12638774 PKYGKHCUFALHSN-INIZCTEOSA-N 454.448 5.584 0 40 JKAB CSc1ncccc1C(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 12653463 IWJLFQDCIXDRQA-RUZDIDTESA-N 481.577 5.491 0 40 JKAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)OCCO2 12714829 RKORJUFWLABHMB-VWLOTQADSA-N 494.538 5.034 0 40 JKAB Cc1sc2ncn(CC(=O)N[C@@H](c3ccccc3)c3cccs3)c(=O)c2c1-c1ccccc1 12759072 AFNSIPPYXHANAU-DEOSSOPVSA-N 471.607 5.401 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)Nc3ccc(SC(F)F)cc3)nc2c1 13018079 AIYIIYUTRFYVND-UHFFFAOYSA-N 482.577 6.956 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N(C)c4cccc(Cl)c4)c3)n2)cc1 13098179 SAUSTYCHTHHAMW-UHFFFAOYSA-N 498.029 5.849 0 40 JKAB Cc1cc(C)cc(-n2c(SCc3ccc(Br)cc3)nc3ccccc3c2=O)c1 13098676 SBZMXQQIGDSICR-UHFFFAOYSA-N 451.389 6.057 0 40 JKAB CCOc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(Br)c1OCC(N)=O 13112536 HPZSKJRLKBVHMC-UHFFFAOYSA-N 492.373 5.436 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500714 PPCSEXTUJBGMIZ-XMMPIXPASA-N 476.600 5.261 0 40 JKAB CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S[C@@H]2CCCCCCCCCC[C@H]12 13564410 HFPAUUCYIJVGCL-XZOQPEGZSA-N 471.707 7.135 0 40 JKAB Cc1sc(NC(=O)CN2CCCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1F 13564978 JNHIBWKUFQZLRI-UHFFFAOYSA-N 492.620 5.275 0 40 JKAB O=C(NCc1cc2c(s1)CCCCC2)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 13579499 JFQLXFAVJYUJDN-XYGWBWBKSA-N 469.610 5.586 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2c(C)cccc2C(C)C)cc1Cl 13609689 FKSOPFABLRMUFR-UHFFFAOYSA-N 460.961 6.522 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3cccc(OC)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609987 RAXUCOVUBLMEQC-UHFFFAOYSA-N 480.611 5.686 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)/C=C/c3ccccc3)c2)cc1 13628672 ILBGJLXYHMGPPT-SFQUDFHCSA-N 457.599 5.763 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc1 13748289 GIPQKQDXFWWYEE-HAHDFKILSA-N 495.995 5.180 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccc2)[C@@H]3c2ccc(OC)cc2)cc1 13894370 VNLUUCQIFDRKTL-SBBHNYLXSA-N 452.554 6.141 0 40 JKAB CC(C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 13936089 SJBUKTKVFKFEDH-UHFFFAOYSA-N 460.024 6.073 0 40 JKAB CCCCCCC(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(C(=O)c2ccccc2)c2ccccc21 13944004 YFGGNUAZBVQXIN-FIPFOOKPSA-N 454.614 7.170 0 40 JKAB CCN(CC)C(=O)c1cccc(NC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c1 14119041 ILDOEDLYVYPXKA-UHFFFAOYSA-N 466.965 5.662 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc5ccccc5c4)cc3n2)c(C)c1 14278567 YACMFXBGQAYSMX-UHFFFAOYSA-N 493.611 6.054 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)cc1 14399526 VZQLBOGLBLTUCY-SFHVURJKSA-N 482.602 5.200 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2-c2ccc(C)cc2)cc1 15018935 ZZTKVUDPNSYWRS-UHFFFAOYSA-N 482.565 5.922 0 40 JKAB Clc1ccc(-n2c(COc3cccc4cccnc34)nnc2SC/C=C/c2ccccc2)cc1 15441335 WPXCYEVETFPTFE-RMKNXTFCSA-N 485.012 6.853 0 40 JKAB Clc1ccc(CSc2nnc(C34CC5CC(CC(C5)C3)C4)n2-c2ccccc2)cc1Cl 15441656 CFMLTFHTUALBAC-UHFFFAOYSA-N 470.469 7.334 0 40 JKAB Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1 15911154 ATANOLNFFDAEAF-UHFFFAOYSA-N 460.603 6.089 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nnc1-c1cccnc1 15980002 KIZJCBBUIAACBK-UHFFFAOYSA-N 472.658 6.330 0 40 JKAB Cc1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1S(=O)(=O)Nc1cccc(Cl)c1 15981029 JWBBSKGCOONNHI-UHFFFAOYSA-N 467.349 5.423 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3ccccc3N12 16033602 WUUTTWOYDXMEST-YIPGRGJBSA-N 482.967 5.292 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COc3ccc(C)cc3-n3nc4ccccc4n3)cc2)cc1 16292078 KREYDKHARRKMRN-UHFFFAOYSA-N 477.520 5.518 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@]2(S1)c1ccccc1C(c1ccc(C)cc1)=NN2c1ccccc1 16292172 CMEBJZDRRDAVRA-PMERELPUSA-N 488.616 6.534 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 16293425 GFEBOGDRDVLRIY-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccc(-c2cc3ccccc3oc2=O)c1 16525619 SEFMPFSKVCBINF-UHFFFAOYSA-N 474.541 6.989 0 40 JKAB CCCCN(CCCC)Cc1ccc(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)cc1 16638731 DDBGTXDYQGCGGX-JLHYYAGUSA-N 463.449 7.056 0 40 JKAB CCOc1cc(CNCc2cccnc2)cc(Br)c1OCc1ccccc1Cl 16688678 FRGJJKRTPUNGIC-UHFFFAOYSA-N 461.787 5.765 0 40 JKAB COC(=O)c1c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC4)sc2c1CC[C@H](C)C2 16756536 IKACXCVZUDBKMO-NSHDSACASA-N 487.672 5.192 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc12 16779574 PBGMWPAFVFHCQV-UHFFFAOYSA-N 478.570 5.233 0 40 JKAB Cc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1S(=O)(=O)N(C)C 17162568 WLSPQZZXOKVRRW-UHFFFAOYSA-N 487.412 5.906 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C)[C@@H](C)c3nc4ccccc4s3)n2C(C)C)cc1 17534597 RLKWILCNPRTKQR-INIZCTEOSA-N 481.647 5.456 0 40 JKAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(-c2ccc(CO)o2)cc1 20144501 WFPSPSGWQLBVCA-UHFFFAOYSA-N 495.167 5.290 0 40 JKAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2ccccc2)c(C(=O)O)c1OC 20247755 MMZMYIAWUNJZCA-HXUWFJFHSA-N 481.346 5.520 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(OC)c(CSc2nnc(-c3ccccc3)o2)c1 20375449 XBBYHSNKDURWIU-VWLOTQADSA-N 498.608 5.763 0 40 JKAB biogenic O=C(CC1(c2ccc(Cl)cc2)C2CC3CC(C2)CC1C3)N1CCN(Cc2ccccc2)CC1 20389011 JFUMQHLNKIOHTC-UHFFFAOYSA-N 463.065 5.768 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 20460011 SBLNLVDHTTWMIS-JOCHJYFZSA-N 476.957 5.384 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl 20484729 LYNJNAQRDSPTDK-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 20494180 GFXYWMFPYCBJQW-ZDUSSCGKSA-N 499.803 5.854 0 40 JKAB Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4cccc(C)c4)CC3)[nH]c3ccc(C)cc23)c1 21362252 SMNAJPDANUOFKP-UHFFFAOYSA-N 466.585 5.308 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)ccc3o2)c1 21579311 GYUSJWBSROQSRG-SDNWHVSQSA-N 470.912 7.069 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 21580664 RNZVUHJZQCZBFV-UHFFFAOYSA-N 478.335 7.058 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)Cn1nc(NC(C)(C)C)sc1=S 22023684 DLCHEWZXXOTMGH-UHFFFAOYSA-N 464.664 5.827 0 40 JKAB COc1cc(CNCCCN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22074108 MCLIISBCCWVJMH-UHFFFAOYSA-N 473.828 5.046 0 40 JKAB CCCCn1nnnc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1 22109589 IPAHAIHNNRATPY-UHFFFAOYSA-N 450.768 5.080 0 40 JKAB CCOc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22277089 MZRDLGUBMWJFBV-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 22524486 NFIXSGKOGLUYQD-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1nc(-c2ccc(Cl)cc2)cs1 22717915 CJDCSMNYPUEUTL-UHFFFAOYSA-N 480.943 5.243 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3n2)cc1 22818706 RPRAFGPDOSGBBE-UHFFFAOYSA-N 498.439 6.197 0 40 JKAB CCn1c(CN[C@H](c2ccccc2)c2cccs2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 23989413 SNCVPDBFRAGLJO-AREMUKBSSA-N 494.686 5.172 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)c1 25422637 HYTKAIKKIBMKBB-UHFFFAOYSA-N 486.515 6.096 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2CNC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 27515776 WKVUWYUQQMPSOI-UHFFFAOYSA-N 456.659 5.781 0 40 JKAB Cc1ccc(-c2c3c4n(c(COc5ccccc5)nn4c2C(=S)Nc2ccccc2)CCCC3)cc1 27525496 BVVSZNYCAPQMJN-UHFFFAOYSA-N 492.648 6.814 0 40 JKAB CCCCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1[C@H](CC)N(C)C 29595119 JAICPTQPNKBFMB-QHCPKHFHSA-N 479.694 5.431 0 40 JKAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)CCCNC(=O)c1ccco1 32716913 MDTMYIBINJFRAH-UHFFFAOYSA-N 490.991 5.013 0 40 JKAB O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 32744872 LTFWVGJWEFKHJI-UHFFFAOYSA-N 472.566 5.064 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cccc1C(C)C)Cc1ccccc1 33665577 FMVGONQUIMLQGQ-UHFFFAOYSA-N 480.630 5.265 0 40 JKAB Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(Cl)cc2)[C@@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)c1 35982636 OIABOPRIYUXOBS-VBRDXMQMSA-N 497.085 6.163 0 40 JKAB CCOC(=O)c1nnc2c(-c3ccc(Cl)cc3)c(COC)nn2c1CSc1ccc(C)cc1 40372739 BJXKRUFHDVPYDI-UHFFFAOYSA-N 482.993 5.369 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c2ccccc2)cc1 44846309 YEKRFQFLCPAYPF-HHHXNRCGSA-N 458.026 7.460 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4ccc(F)cc4)ncc3S2(=O)=O)cc1 67260167 IGPJLIJSEVNVLS-UHFFFAOYSA-N 477.586 5.592 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4ccc(F)c(F)c4)ncc3S2(=O)=O)cc1 67260180 POKCSBYYNMBJKM-UHFFFAOYSA-N 495.576 5.731 0 40 JKAB Cc1ccc(-c2cc3c4nnc(SCc5cccc(C(F)(F)F)c5)n4ccn3n2)cc1C 67260654 YDDLJPUDKYFZKR-UHFFFAOYSA-N 453.493 5.972 0 40 JKAB CSc1nccn1-c1ccc(C(=O)Nc2nc(-c3ccc([C@@H](C)NC(C)=O)cc3)cs2)cc1 69646475 DHYPIQBSTLZJOA-OAHLLOKOSA-N 477.615 5.167 0 40 JKAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 71330878 DFOFHELKYLKULT-XBBAIHCVSA-N 476.654 5.923 0 40 JKAB biogenic COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2ccc(Cl)cc2)[C@H]3c2ccc(OC)cc2)cc1 96400834 NNFQKXFZWNMLJS-XDHWLPKTSA-N 486.999 6.794 0 40 JKAB Cc1cc2oc(=O)c(CC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(C)c2c2occ(-c3ccccc3)c12 100784305 VLDWDGLLVZSXND-PUZFROQSSA-N 487.552 5.373 0 40 JKAB COc1ccc([C@H]2CC3=Nc4onc(C)c4[C@H](c4cc(OC)c(O)c(OC)c4)C3=C(O)C2)cc1 102717854 GAINQKYISRASRJ-WNSKOXEYSA-N 462.502 5.322 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccc(O)cc4)CC3=Nc3onc(C)c32)c(OC)c1OC 102732211 YTYDTLNYYGHYBS-OYHNWAKOSA-N 462.502 5.322 0 40 JKAB C[C@H]1C[C@@H](c2ccc3ccccc3c2)NCCN[C@@H](c2ccc3ccccc3c2)C[C@H](C)NCCN1 104191153 RJXXRYZDGHULIV-NHQBZNGBSA-N 480.700 5.705 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCCOc2ccccc2Cl)cc1 108227275 MEMWELVOCPVBBN-JOCHJYFZSA-N 470.978 5.566 0 40 JKAB COc1cc(-c2cc(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c3ccccc3n2)cc(OC)c1OC 108914350 JVBCGXWWTSCWOO-OEMYIYORSA-N 460.574 5.482 0 40 JKAB CC(C)C/C=C/C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118924947 YGYAZLJSDLJTFP-FWLPWSBNSA-N 496.820 9.542 0 40 JKAB CCOC(=O)O[C@H]1C=C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 123238137 YSDCEXZYULIZJJ-DYSMOHOPSA-N 458.727 8.425 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 214800904 ABRGYHIZPOPXOH-VXLYETTFSA-N 464.757 7.143 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 216307796 KGUQLFRIRPOFEC-NRFANRHFSA-N 493.412 5.899 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Br)cc1 222461475 VLRHPFNHHBQLBX-QFIPXVFZSA-N 491.495 5.323 0 40 JKAB C[C@@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2 222721795 UFLYWVYYQWCGBI-JOCHJYFZSA-N 470.613 5.404 0 40 JKAB COc1ccc2c(c1)CCC[C@H]2NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 223018465 BGMHNFXHPXONNX-AREMUKBSSA-N 492.641 5.086 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223046997 HAWBOZOPJPPLQG-HHHXNRCGSA-N 490.669 5.645 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)c1 223107274 FLDCVMUKIKHOQH-DHIUTWEWSA-N 470.564 6.196 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 223161767 YKSQOWOLXSRBJT-IBGZPJMESA-N 483.033 5.210 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223180178 CYSFVDSSXHUKPC-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 223349828 LAAJZNRVWBTIBM-QHCPKHFHSA-N 485.411 5.148 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC)cc1OCC 223364083 YYXSQAWITXVFDN-OAQYLSRUSA-N 495.447 5.277 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 223474715 QHUPLBGHAPVOTA-FIPFOOKPSA-N 491.075 6.136 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 223495404 FSRHBMPQMWDXGP-GDLZYMKVSA-N 482.599 5.688 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1 223785044 IPQWIJHRADNOEQ-OALUTQOASA-N 460.422 5.481 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223807086 KFJLCPCEYBWEJB-JOCHJYFZSA-N 479.448 5.713 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223960930 HTCHQOMFTGAFSJ-LJQANCHMSA-N 487.482 5.623 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCC3)c2C)cc1 223970719 PLJIEZQHPIJFAG-FTJBHMTQSA-N 473.646 5.751 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(Cl)cccc1Cl 223976636 UXYVGFUNAABFPC-AWEZNQCLSA-N 486.237 5.242 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 223991246 PWGYAVRSTHLFBJ-QHCPKHFHSA-N 477.070 5.306 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1c1ccccc1 224182803 HPNZZRRTEUAICH-DHIUTWEWSA-N 466.393 6.826 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 224243254 DXGRCYOXXBNCQX-XMMPIXPASA-N 473.082 5.748 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 224326839 ZHUGDGNQTDFVTF-AREMUKBSSA-N 496.623 5.364 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1cccnc1 224359118 JLBMCAZKUWGUET-WUFINQPMSA-N 481.669 6.244 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224375265 CTPPJPHXDNAUGA-SVBPBHIXSA-N 452.627 6.481 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224421926 TVIRTVLVDGQINR-AWEZNQCLSA-N 490.258 6.032 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1COc1ccc(-c2ccccc2)cc1 224554119 XBOBQXWSCQSCCI-UHFFFAOYSA-N 457.957 7.237 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(C)n3C)cc2)cc1 224699400 XVNFUOXIXYFBEF-UIOOFZCWSA-N 454.599 6.006 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 224727179 KXMBKKSULZMYFW-QHCPKHFHSA-N 479.448 5.732 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224766307 PBCBVXDWMMSDJH-RUZDIDTESA-N 483.439 5.701 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc(C)c1C)[C@H](Cc1ccccc1)C(=O)NC(C)C 224792827 JZBANLXDDMPYMT-HHHXNRCGSA-N 472.629 5.155 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 224811141 KLRBAEMURKIIDU-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)c(OC)c1 224814861 USPUEYRCTHRAMG-RPBOFIJWSA-N 474.561 5.206 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C)cc2C)cc1 224858947 LGUVPTONWAIYDU-UHFFFAOYSA-N 492.519 5.344 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 224881090 GZFVUFRYYCIYGS-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 225063076 UZMFWXHRSPFVTO-RUZDIDTESA-N 455.042 5.837 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225123821 KTQZXOZGZUKDPQ-VWLOTQADSA-N 480.649 5.201 0 40 JKAB COc1ccccc1N(CCCC(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 225148788 PXRJIDDYLHLUBZ-UHFFFAOYSA-N 470.616 5.031 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 225179913 OLQHFWDLLWKFAK-JOCHJYFZSA-N 477.432 5.629 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1Cl 225233078 IAKJPABSFYUREZ-PMACEKPBSA-N 493.441 5.212 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(C)c1 225301020 FNOJKXALELVYSF-XMMPIXPASA-N 475.460 6.101 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1 225338922 JNLIQLHXZOQZAW-KAYWLYCHSA-N 484.625 5.845 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1c(F)cccc1Cl 225352002 CAIDYRBPBIMLCH-XMMPIXPASA-N 475.004 5.287 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)o2)cc1 225354963 GEBJTBNHAWVFHS-NSOVKSMOSA-N 499.636 6.705 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 225398489 LDFJQDGNOPWGIF-AREMUKBSSA-N 481.011 5.578 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 225625144 PABOIMOFZODXRV-QGZVFWFLSA-N 481.420 5.103 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225641397 ZQNJEXGZKYWKHD-RUZDIDTESA-N 493.047 5.402 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CSCc3ccc(Cl)cc3F)c2)cc1 225836294 LHHSWOWSAXKHOG-UHFFFAOYSA-N 485.024 6.901 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225965557 CMAGSWNWBTZIQI-OAQYLSRUSA-N 466.699 5.013 0 40 JKAB O=C(O)c1cnc(N2CCCCC[C@H]2c2ccccc2Br)nc1Cc1ccccc1 257252499 JUZWXTJGTJATON-QFIPXVFZSA-N 466.379 5.650 0 40 JKAB O=C(C[C@H]1CN(C(=O)Cc2c[nH]c3ccccc23)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1 257291815 QISRORGIXSRVDV-LVXARBLLSA-N 494.035 5.063 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccccc3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 257330808 XQDRXTONZHNZNY-BVSLBCMMSA-N 456.512 5.482 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2Cl)c1 408548219 QOXYWOJCYDXZDR-UHFFFAOYSA-N 467.349 5.802 0 40 JKAB COc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1 408667205 PQWJMTUDKQLFBJ-MEKIYTOJSA-N 467.562 5.108 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1 408669012 WQRYHMJBPUHQNO-URFUVCHWSA-N 464.348 5.183 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1S(=O)(=O)NC1CCCCC1 408676314 NAVFCMLWWRLBMM-UHFFFAOYSA-N 494.613 5.138 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1c(Cl)cccc1Cl 408677041 PMINJISVIAXEMS-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nc2-c2ccccc2)cc1 408697286 IMNQAPWOBZGKNM-UHFFFAOYSA-N 473.532 5.949 0 40 JKAB CN(C(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccc2ccccc2c1 408735129 JUPDHBKKUPPJHY-UHFFFAOYSA-N 480.571 7.785 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Cl 408932074 SUCRWHFUOMRDHG-DKNZLLBESA-N 458.967 5.501 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4)c(OCC)c3)C(=O)O2)cc1 409004244 OUXXMBZFXAFCLD-MOHJPFBDSA-N 485.536 5.828 0 40 JKAB CCOc1cc(OCC)c(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Br 409053102 XGUKRNVCCHHMSB-JAIQZWGSSA-N 476.392 5.791 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)c2ccccc21 409115284 IJKAWLJLWYPDDK-STZFKDTASA-N 482.407 7.268 0 40 JKAB CCCc1sc2nc(SCCOc3ccccc3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409117506 OEGCTNBBMNIATQ-UHFFFAOYSA-N 464.656 6.442 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3F)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 409132211 NMLNWCZYJPWQOQ-IWIPYMOSSA-N 492.959 6.754 0 40 JKAB CC1CCN(C(=O)Cn2cc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)CC1 409138835 IQCYLALCQCAPGE-UCQKPKSFSA-N 494.016 5.794 0 40 JKAB C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21 409142490 LPVXVQSTRYJSBF-AUFPJITRSA-N 487.625 5.321 0 40 JKAB COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1OC 409174918 VRLIPZDMVISMGF-YBYSYWPNSA-N 482.624 5.973 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 409197750 NYDKYJRJLBHZFB-JAIQZWGSSA-N 482.319 5.874 0 40 JKAB CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)O[C@@H](C)CC)C3=O)o2)ccc1Cl 409214142 WGQBZZPULHVPEY-MDBUFAAASA-N 491.949 5.155 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409247265 LUPFBPIBGSPWLV-SSDVNMTOSA-N 497.378 5.982 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O)N1CCc2ccccc2C1 409356105 DZHCCSPBSFQQAL-LFVJCYFKSA-N 470.550 5.100 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1OCC 409374615 VBDDSHXFJXRLQC-FYJGNVAPSA-N 468.575 5.084 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1cccc(Cl)c1Cl 409392919 TXIZDDMFNVTYPI-UHFFFAOYSA-N 491.396 5.152 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccc(C)cc1C 409412636 VQFCYRYYFHLZMZ-UHFFFAOYSA-N 458.587 5.550 0 40 JKAB Cc1nc(O)cc(-c2ccc(NC(=O)N3CC4(CCCC4)c4cc5c(cc4[C@@H]3C)OCCO5)cc2)n1 509877381 BMAPTEFGEOWLJY-KRWDZBQOSA-N 486.572 5.349 0 40 JKAB O=C(O)C[C@H](c1ccccc1)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 521396609 SYMURJCRVJVDAO-AREMUKBSSA-N 455.554 5.906 0 40 JKAB CCC(C)(C)c1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(C(C)(C)C)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264594 JNEMHVCENODWJJ-LTMODKEVSA-N 494.672 7.069 0 40 JKAB CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1 585266456 CGVFKSRSNHTYTP-GDLZYMKVSA-N 475.560 5.442 0 40 JKAB O=C(CN1CCCCCOc2ccccc2Oc2ncccc2C1)N1CCC(Cc2ccccc2)CC1 643575184 FVRVNQUBUDAKCX-UHFFFAOYSA-N 499.655 5.720 0 40 JKAB CCCN1CCCCCCN(C(=O)c2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582274 PVSYJSZOPTUAER-VPUSJEBWSA-N 497.079 6.599 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)C1=O 643587516 GOOJUKBHKGBFLQ-UHFFFAOYSA-N 489.443 5.480 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCC3CCC3)Cc3ccccc31)N2CCC(C)C 2037942868 JYVPMNXXMUDNJV-SXOMAYOGSA-N 481.725 6.011 0 40 JKAB COc1cc(-c2c(C)c(-c3ccc(N)c(OC)c3)c(C)c(-c3ccc(N)c(OC)c3)c2C)ccc1N 2049305460 BQLRWZOZRVNKPI-UHFFFAOYSA-N 483.612 6.385 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc4c(c3c2)CCCC4)cc1 645599 PMEPWVABYCCQAN-UHFFFAOYSA-N 460.555 5.305 0 40 JKAB COc1ccc(-c2csc(N(C[C@H]3CCCO3)C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1 929125 JSNVUJISTXZMLZ-JOCHJYFZSA-N 450.604 5.942 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)C(Nc2ccc(C)c(O)c2)=C(Sc2ccccc2)C1=O 937859 PKEVCBACPQDOEE-UHFFFAOYSA-N 466.946 5.352 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)c(Cl)c(C)c4)coc3c2)cc1 950749 GBCHLKFZFNZEMQ-UHFFFAOYSA-N 450.874 6.083 0 40 JKAB CCOC(=O)c1c(NC(=O)CSCC(=O)Nc2ccc(Cl)cc2)sc2c1CC[C@H](C)C2 958764 IKUOGROVNMTJLB-ZDUSSCGKSA-N 481.039 5.013 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cccc3c(S(=O)(=O)Nc4cccc(C)c4)cccc23)c1 1054112 HXRAUTJDTQBKEO-UHFFFAOYSA-N 466.584 5.058 0 40 JKAB O=C(NCc1cccnc1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 1148448 CQZVBJITNLKQJK-YZSQISJMSA-N 483.955 5.615 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccc(OC)cc3)cc2c1 1327186 AVTMMJFBHPORLI-UHFFFAOYSA-N 455.558 5.376 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccc(F)cc3)cc2c1 1327397 JZYUZCFAPSPIPN-UHFFFAOYSA-N 459.521 5.261 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccccc3Cl)cc2c1 1327710 IPQLFSMFOXAYOL-UHFFFAOYSA-N 490.003 6.165 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCCC3)c3ccccc3)cc12 1339728 BPRPWNCFICPRDL-UHFFFAOYSA-N 472.614 5.491 0 40 JKAB CC(=O)N1CCc2cc(-c3nc(NC(=O)C(c4ccccc4)c4ccccc4)sc3C)ccc21 1365670 ZHELGMYXPKIHBZ-UHFFFAOYSA-N 467.594 5.798 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1371113 CAJPGVZDZAFKIQ-QHCPKHFHSA-N 467.013 5.317 0 40 JKAB CCCCN(CCCC)CC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 1568028 VEMLETFDIKOZAV-SFHVURJKSA-N 450.467 6.598 0 40 JKAB CCCCCCc1cc2c(=O)c(-c3ccc(Cl)cc3)coc2cc1OC(=O)Oc1ccccc1 1771671 SSBIQGSMVVCOQY-UHFFFAOYSA-N 476.956 7.814 0 40 JKAB CCCCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)cc1OC 1808597 NXIZYSHZXZCEDP-RTGRKSDTSA-N 471.619 5.889 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4cccc(OC(C)C)c4)ccc3o2)cc1Br 2061954 NRJPMANWOUBEPW-UHFFFAOYSA-N 481.346 6.305 0 40 JKAB CCCCSc1ccccc1NC(=O)c1sc2nc(-c3cccc(OC)c3)ccc2c1N 2118428 DZHXVTVQNNVFMS-UHFFFAOYSA-N 463.628 6.699 0 40 JKAB CCCCc1nc2sc3c(SCC(=O)Nc4cccc(C)c4)ncnc3c2c2c1CCC2 2340424 FAGAISSMODJWET-UHFFFAOYSA-N 462.644 6.110 0 40 JKAB COc1ccccc1[C@@H](Nc1ccccc1)[P@](=O)(OCC(C)C)c1ccc(N(C)C)cc1 2396885 MOBRBCZZXOQBCH-XYFQYJLHSA-N 452.535 6.148 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2ccccc2O3)cc1 2691155 GWJINDPSTZHSPA-UHFFFAOYSA-N 469.566 5.888 0 40 JKAB CC[C@H](C(=O)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccc(F)cc1)c1ccccc1 2724317 KCQLEIRZZURAMO-RDPSFJRHSA-N 481.365 5.652 0 40 JKAB CCOc1cc(/C=C2/N=C(c3cccs3)OC2=O)cc(Br)c1OCc1cccc(C)c1 2740315 OEZCKMWHYBDZOW-XDHOZWIPSA-N 498.398 6.141 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c(C(=O)OCC)c1C 3182860 FDSPMNLORFYQGJ-UHFFFAOYSA-N 497.598 5.371 0 40 JKAB O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3235706 JULODTIVNKIHIQ-UHFFFAOYSA-N 484.360 6.235 0 40 JKAB Cc1ccc(NC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(Br)c1 3264364 ZGNSBBHNPKQJJA-UHFFFAOYSA-N 467.366 7.378 0 40 JKAB COc1ccc(NC(=O)[C@@H](OC(=O)C2c3ccccc3Oc3ccccc32)c2ccccc2)cc1Cl 3280504 WKUQNXQDORCGTR-MHZLTWQESA-N 499.950 6.509 0 40 JKAB Cc1cc(C)cc(NC(=O)COc2ccc3c(=O)c(Oc4ccccc4)c(C(F)(F)F)oc3c2C)c1 3289918 PUDDRWKFDUNOAV-UHFFFAOYSA-N 497.469 6.547 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)c3cc(C)n(Cc4cccs4)c3C)s2)c1C 3296297 SOPOYWXUPVPVSN-UHFFFAOYSA-N 468.673 6.402 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](NC2CCCCC2)c2ccccc2)sc2c1CC[C@@H](C)C2 3342454 ITQYRERCWZDIJZ-HXOBKFHXSA-N 454.636 5.652 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(C)n1Cc1ccc2c(c1)OCO2 3356087 LKTJDOQXWNQIJA-UHFFFAOYSA-N 484.552 5.282 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)ccc1OCCC(C)C 3643151 STFPCHJKGCLCET-QFIPXVFZSA-N 476.554 5.433 0 40 JKAB O=C1O[C@@H](c2ccccc2)N(C(=O)c2ccccc2)[C@H]1Cc1ccc(OCc2ccccc2)cc1 6005126 PQYKHUFXGSMFST-YTMVLYRLSA-N 463.533 5.575 0 40 JKAB COc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3c(C)cc(Br)cc23)cc1 8383481 QRQYLOUHODIARC-UHFFFAOYSA-N 490.353 6.021 0 40 JKAB Cc1ccc(C(=O)N(c2ccc3oc4c(c3c2)CCCC4)S(=O)(=O)c2ccc(C)cc2)cc1 8438994 TYMGORYDHRYJRV-UHFFFAOYSA-N 459.567 5.964 0 40 JKAB CCOc1ccc(N2C(=O)C(c3ccccc3)=C(c3nc4ccccc4s3)[C@H]2NC(C)=O)cc1 8685790 RHTBRCPWKRPGRG-VWLOTQADSA-N 469.566 5.115 0 40 JKAB O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1 8712162 YRMXFGALJQBALO-UHFFFAOYSA-N 455.223 5.431 0 40 JKAB Cc1ccc(NC(=O)NCCS(=O)(=O)c2c(C)n(Cc3ccccc3)c3ccccc23)cc1C 8808546 MZIYXHIAUAMUGB-UHFFFAOYSA-N 475.614 5.210 0 40 JKAB O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1cccc(-c2cc3ccccc3oc2=O)c1 8832033 UOLVVHFPTPSNBV-UHFFFAOYSA-N 467.333 6.629 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(N2CCC(C)CC2)c(Cl)c1 8832675 BUIPNGWEHMNJLQ-ZZXKWVIFSA-N 453.797 6.544 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 8835275 ZXQRTAQYWZYAFK-UHFFFAOYSA-N 488.037 7.205 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)sc(C(=O)OC)c1C 8901304 ZFYUHQHECMNVRW-ZRDIBKRKSA-N 473.934 5.585 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(OCc3ccccc3)cc2)N1Cc1ccco1 8916549 DAMPREZSCBGENM-AREMUKBSSA-N 463.489 5.710 0 40 JKAB O=C1c2ccccc2N[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)N1c1cccc(Cl)c1 8916927 LTUMIEREBSMYBZ-SANMLTNESA-N 475.375 7.344 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OCc1ccccc1 8923426 UDQJKCOBGVMEHW-DEOSSOPVSA-N 463.603 5.531 0 40 JKAB O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCC[C@@H](c2nnc3ccccn23)C1 9049585 CPHBWBKMXREQKU-GOSISDBHSA-N 467.960 5.618 0 40 JKAB Clc1ccc2nc(N3N=C(c4ccccc4)C[C@H]3c3cccs3)nc(-c3ccccc3)c2c1 9109840 VVJLYPLEHHMQLH-DEOSSOPVSA-N 466.997 7.367 0 40 JKAB C=Cc1ccc(COc2ccc(-c3nc(N)nc(C(F)(F)F)c3-c3ccc(OC)cc3)c(O)c2)cc1 9129841 BCINYDWJTFHOFU-UHFFFAOYSA-N 493.485 6.348 0 40 JKAB biogenic CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1 9142356 VFICRECUYPGPGB-UHFFFAOYSA-N 469.006 6.049 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c2ccccc2S1 9166597 NLICJRIFZYGDMF-GOSISDBHSA-N 476.627 5.596 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(C)c2)cc1 9237043 ZJXNKMBFPTWERX-PKTZIBPZSA-N 471.586 5.050 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccccc1 9295168 AEAOYBQULGUKKS-GOTSBHOMSA-N 492.004 5.217 0 40 JKAB CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 9295708 ZARSCWMPYQLDNZ-YVLHZVERSA-N 482.783 5.746 0 40 JKAB O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 9304778 QDOXVWZPOPZEEB-UHFFFAOYSA-N 450.281 6.709 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(Cl)cc2)cc1 9309035 HSAKFUCANRIROA-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Br)cc3)[C@H]2C(=O)N1c1ccccc1Cl 9345453 QFJKRRSVWVMFHB-NJDAHSKKSA-N 483.749 5.154 0 40 JKAB Cc1ccc([C@H](O)P(=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 9374616 CXJVPNVSOOKWQM-HFBRHDCESA-N 478.654 8.134 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(C)cc1 9462549 DXNTYQLBOGIISQ-DNQXCXABSA-N 456.546 6.007 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2Cc2ccco2)cc1 9478386 IGDJWVQTTQKNNE-UHFFFAOYSA-N 456.930 5.418 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1ccccc1Cl 9525783 UPMUAFHDQLHWTQ-UHFFFAOYSA-N 451.309 6.004 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1 9569287 ZZROCOPDMRERHW-UHFFFAOYSA-N 462.596 5.224 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1cccc(F)c1 9570492 NNCZWRBTLSVHCN-UHFFFAOYSA-N 452.942 5.381 0 40 JKAB O=S(=O)(c1cccc(-c2nnc(SCCCOc3ccc(Cl)cc3)o2)c1)N1CCCCC1 9587949 DJKCCDSNXDGCLQ-UHFFFAOYSA-N 494.038 5.126 0 40 JKAB O=C1CCc2cc(C(=O)CSc3nnc(Cc4cccs4)n3C3CCCCC3)ccc2N1 9591360 HCYGWBUGFISBFI-UHFFFAOYSA-N 466.632 5.295 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CC(C)(C)NC2(C)C 9639800 JEFHDRLDNQFYSZ-UHFFFAOYSA-N 465.413 5.099 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 9667618 CYJIBZYXFHOTEY-GOSISDBHSA-N 461.949 5.298 0 40 JKAB Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 9672127 ZBFWROVYDKNKIK-UHFFFAOYSA-N 457.555 5.038 0 40 JKAB C[C@H](NC(=O)CSc1nnc(COc2ccccc2Cl)n1-c1ccccc1)c1ccco1 9789196 DTEHAXIBFABZLN-INIZCTEOSA-N 468.966 5.062 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccc(F)cc3)nc1SCC(=O)Nc1ccccc1C)O2 9859723 DDOCJDADWHELET-UHFFFAOYSA-N 471.557 6.327 0 40 JKAB CCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)cc2)cc(OCC)c1OCC 9886484 KRFMXFQYABRYSV-UHFFFAOYSA-N 485.650 5.246 0 40 JKAB Cc1ccc2nc(COc3ccc(C(=O)N4CCC[C@H](c5nc6ccccc6[nH]5)C4)cc3)cn2c1 10547181 DZDQATXCEBEZDC-NRFANRHFSA-N 465.557 5.118 0 40 JKAB CCOc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2c(F)cccc2Cl)cc1O 11866354 PVXAEKPOTSMGNO-UHFFFAOYSA-N 481.911 5.994 0 40 JKAB biogenic O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1 12312306 QTBMIVFDAZLEKS-LXFJAFENSA-N 491.937 6.798 0 40 JKAB CCO[C@@H](c1ccccc1)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccc(OC)cc1 12411226 HUZCDJYMKKXQQA-DEOSSOPVSA-N 476.598 6.138 0 40 JKAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2CC(=O)Nc2cccc3ccccc23)cc1 12420652 RCHIWCZACIQOGH-SSEXGKCCSA-N 461.565 5.916 0 40 JKAB biogenic,in-vitro S=C(Nc1cccc2ccccc12)N1CCN(C(=S)c2cccc(Br)c2)CC1 12420698 LSHZIZVCLIPECK-UHFFFAOYSA-N 470.461 5.292 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 12482634 XVXGOSAYPHDUQN-HHHXNRCGSA-N 478.633 5.957 0 40 JKAB O=C(CCC(=O)c1cccs1)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 12556473 CQOAYFIHMKDMFS-OAQYLSRUSA-N 457.477 5.512 0 40 JKAB Cc1ccc([P@@](=Nc2cccc(C(F)(F)F)c2)(N2CCN(c3ccccc3)CC2)C(C)(C)C)o1 12581015 QZQDGGIMKNAKAJ-UUWRZZSWSA-N 489.522 7.301 0 40 JKAB Fc1ccc(-n2c(Sc3nc(C(F)(F)F)nc4ccccc34)nnc2-c2ccncc2)cc1 12644284 BSSCFKRNTFKXJJ-UHFFFAOYSA-N 468.439 5.582 0 40 JKAB CN(C)[C@@H](CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1ccccc1Cl 12801599 WEZPFTRPNMHLNG-ZEQRLZLVSA-N 484.427 5.274 0 40 JKAB CCn1c(COc2cccc(C(F)(F)F)c2)nnc1[S@](=O)Cc1ccc(Cl)c(Cl)c1 12860935 DNKOTYAGJNLUQI-PMERELPUSA-N 478.323 5.510 0 40 JKAB O=C(CSc1nnc2scc(-c3ccc(F)cc3)n12)N1CCC(Cc2ccccc2)CC1 12878556 IIJWDOWFALKBAY-UHFFFAOYSA-N 466.607 5.170 0 40 JKAB COc1ccccc1[C@@H]1CN2C(=O)N(c3cccc(F)c3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12879260 QPDBYEHWTGMUQO-DCFHFQCYSA-N 455.489 5.145 0 40 JKAB biogenic Cc1cccc(NS(=O)(=O)c2cc(NC(=O)COc3ccc(Cl)cc3C)ccc2C)c1 13072022 AINVHBSTFFBZNS-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CC(C)[C@H](NC(=O)CCCSc1nc2ccccc2s1)c1ccc2c(c1)OCCCO2 13097404 PPCRNQAZGQWJCV-QHCPKHFHSA-N 456.633 5.843 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(F)cc1)c1ccccc1Cl 13109271 DNBWCKVWPZVMHG-HSZRJFAPSA-N 450.897 5.045 0 40 JKAB C[C@H]1CSC(N(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)c2ccc(Cl)cc2)=N1 13149961 XOUQMUJUXYELDY-LBPRGKRZSA-N 452.889 5.233 0 40 JKAB CC[C@@](C)(Nc1ccccc1)c1nnnn1[C@@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C 13218303 VDSFWQWQNAURBC-HGSJELCMSA-N 458.437 7.018 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1OC 13497896 OPRIIYGKBKJXJI-VWLOTQADSA-N 498.670 5.198 0 40 JKAB Cc1cc(C)c(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c(C)c1 13498409 ZESYLBKUJJCPMC-HHHXNRCGSA-N 460.643 6.049 0 40 JKAB COc1ccc(-c2nc(-c3cc(Br)ccc3OC)[nH]c2-c2ccc(OC)cc2)cc1 13595497 WGAWTJIQWWTUAU-UHFFFAOYSA-N 465.347 6.199 0 40 JKAB C[C@H](CCc1ccccc1)N1C(=O)C2=C(CCCC2)[C@H]1OC1CCN(Cc2ccccc2)CC1 13896780 AXGWTWRIKVAAQZ-WVXBCFDCSA-N 458.646 5.728 0 40 JKAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Br)c1OCCOc1ccccc1 13940857 VCRGDBSOCAQZMC-RCCKNPSSSA-N 494.341 5.260 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C1C[C@@H]2CC[C@H](C1)C21SCCS1 14248984 RAULAGNBQPYZKZ-AGUYFDCRSA-N 459.464 5.003 0 40 JKAB COc1ccccc1[C@@H]1[C@@H](C(=O)Nc2nc(C)c(C(C)=O)s2)CCC(=O)N1c1ccc(C)cc1 14252489 WELGVMKAKHKCMO-NZQKXSOJSA-N 477.586 5.094 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 14272097 FRVFMYYFRAZKPD-UHFFFAOYSA-N 459.977 6.949 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1ccc(OCc2ccccc2)cc1 14276012 AHNAXDIJVMVKCT-UHFFFAOYSA-N 475.795 5.808 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3n2-c2ccc(OC)cc2)c1C 14361360 APXBSIYUSQGHFZ-UHFFFAOYSA-N 463.559 5.131 0 40 JKAB C[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 14412823 CMOXOLZLXOCPAU-HNNXBMFYSA-N 479.385 5.579 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc(C2CCCCC2)cc1 15081762 FBLCXNALIHLJAD-GDLZYMKVSA-N 474.000 6.395 0 40 JKAB CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OCc1csc(-c2ccc(F)cc2)n1 15279750 LWQVAFQWWIXLCG-UHFFFAOYSA-N 460.530 5.578 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccccc1OC(F)F 15912298 VSKCZWMLBZYLKI-UHFFFAOYSA-N 451.498 6.076 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccccc4Cl)cc2)N3)C1 15946383 RGMLTRLRMBECDE-JOCHJYFZSA-N 482.005 5.816 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 15946774 ABUUMDJDWFQAMQ-SFHVURJKSA-N 483.678 5.584 0 40 JKAB COc1ccc([C@@H]2[C@H](c3ccccc3)N[C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 16216494 CJXWPNYKOJPDKE-WKNISULPSA-N 479.623 7.831 0 40 JKAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)cc12 16262995 UCPCUCSVUQJOPG-JOCHJYFZSA-N 493.995 5.500 0 40 JKAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)ccc1OCc1ccc(Cl)cc1Cl 16605967 AHJQRKUYKCRICA-YFKJYVEOSA-N 474.472 7.420 0 40 JKAB CC1(C)[C@@H](C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)CC[C@@]1(C)C(=O)O 16740836 LZOKPFMTLUKPQV-DWXRJYCRSA-N 462.571 5.507 0 40 JKAB Cc1ccccc1NC(=O)Cn1nc(CNc2cccc(Cl)c2)n(-c2ccccc2)c1=S 16769419 AHMTXJYRGPTVTI-UHFFFAOYSA-N 463.994 5.616 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1)c1ccccc1Cl 16789233 TYLZKDUEJOPRCV-UHFFFAOYSA-N 474.800 6.870 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)NC4CCCCC4)nn3)s2)c1 16992227 PDBSGPCPFSCGPI-UHFFFAOYSA-N 454.621 5.125 0 40 JKAB CSc1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 19856850 GTNYFCJJYNTNLK-UHFFFAOYSA-N 475.035 5.513 0 40 JKAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 20020309 ASGJHUOXOSLPFD-IBGZPJMESA-N 484.643 5.082 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)ccc1Cl 20244148 YEKGGKLDEMOWPA-VWLOTQADSA-N 495.000 5.196 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@H]3C)cc2)cc1C 20394803 GJDREDZKNYPGOD-GOSISDBHSA-N 483.634 5.781 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(OCCC)c3)sc2c1 20411580 VMXWSTBRAGSGMC-UHFFFAOYSA-N 471.604 5.169 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)sc(C(=O)CC)c1C 20572809 WEPFYNRZGNEOIO-UHFFFAOYSA-N 481.357 6.040 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 21306240 ZAGMSPVHCRBVOR-QFIPXVFZSA-N 493.412 5.899 0 40 JKAB Cc1cccc(-c2nc(CSc3nc4c(oc5ccccc54)c(=O)n3CCC(C)C)c(C)o2)c1 21658254 ODRCVBOOYUNQLL-UHFFFAOYSA-N 473.598 6.753 0 40 JKAB CC(C)c1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22274599 MBOLZXSFMQONKS-UHFFFAOYSA-N 477.413 5.951 0 40 JKAB COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c(OC)c1 22563678 SHMJNCYHQFFCFG-DHZHZOJOSA-N 456.951 5.452 0 40 JKAB CCCCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 22757413 NMQQFKVWOVJHQM-WYMLVPIESA-N 497.016 6.392 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1ccc(C(C)(C)C)cc1 23076338 MWNXXKOBRLSACK-HNNXBMFYSA-N 459.015 5.464 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2c(-c3cccc(F)c3)csc2C(=O)NCc2ccccc2)c1 23126960 IRCJRPPRAHTCKX-UHFFFAOYSA-N 494.613 5.618 0 40 JKAB Cc1cccc(CSc2nnc([C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)o2)c1 27407278 QHEPQCQGJPOYHC-OAQYLSRUSA-N 464.591 5.960 0 40 JKAB CCN(C(=O)COc1ccc(Cl)cc1Cl)[C@H](c1ccc(OC)cc1)c1c[nH]c2ccccc12 27993223 FBNYOHAFMDGVEM-AREMUKBSSA-N 483.395 6.500 0 40 JKAB O=C(O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 28629171 SXINGHWHFXIFPU-UHFFFAOYSA-N 489.340 5.179 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 30853678 YUUIIAMTCGUZKF-UHFFFAOYSA-N 454.617 5.777 0 40 JKAB O=S1(=O)C[C@H]2N=C(SCc3cccc(Cl)c3)N(c3cc(C(F)(F)F)ccc3Cl)[C@@H]2C1 32640947 MYJVLPBDGQMJOC-NVXWUHKLSA-N 495.375 5.287 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)Cn3c([C@@H](C)NC(C)=O)nc4ccccc43)cc2)cc1 32810302 LRCJGRHWOXJQMH-GOSISDBHSA-N 472.545 5.063 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(CCc1c[nH]c2ccccc12)S(=O)(=O)c1ccccc1 32895127 ZKXWQNPTDQXIKH-UHFFFAOYSA-N 489.641 5.165 0 40 JKAB Cn1cc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)c(=O)c2cc(F)c(N3CCCCC3)cc21 32984882 KZNIZUBFGNQIMF-UHFFFAOYSA-N 472.442 5.404 0 40 JKAB O=C(Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1)Nc1cccc(C(F)(F)F)c1 33068275 UHJWHHJZTFXOJK-UHFFFAOYSA-N 488.853 5.590 0 40 JKAB O=C(CSc1nc2ccccc2o1)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 33880701 CWRNSBAXBPUUTQ-ZBYWLPPUSA-N 479.605 6.743 0 40 JKAB Cc1cccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4cccc(Cl)c4C)nc23)c1C 35425259 DGLJXCIYCZUMAT-UHFFFAOYSA-N 487.947 5.054 0 40 JKAB O=C1N/C(=N\c2ccccc2Br)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 35646567 BZURDMHRPFDIBR-WQRHYEAKSA-N 470.304 5.509 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3cc(C)on3)n2-c2ccc(OC(F)F)cc2)cc1 44088187 SOJWFXKHDBJAIX-UHFFFAOYSA-N 470.501 5.476 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 44946232 SASSIUNJRYWIIJ-UHFFFAOYSA-N 490.195 6.353 0 40 JKAB C[C@@H](OCCCNC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccccc1 46544797 IRNXWQQEGPCVMR-JOCHJYFZSA-N 454.570 6.225 0 40 JKAB CC(C)CC(=O)Nc1ccc(C2=Nn3c(nnc3-c3ccccc3Br)SC2)cc1 48303086 NOLBSETZTOIRLQ-UHFFFAOYSA-N 470.396 5.050 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(CC)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 57523048 PYFNJRDAAUXPLO-UHFFFAOYSA-N 460.603 5.485 0 40 JKAB COc1ccc(OC)c([C@@H](C)N(C(=O)COc2ccc(C(C)C)c(C)c2)c2cnn(C)c2)c1 58268026 XUOQXIFWJBTUFG-LJQANCHMSA-N 451.567 5.042 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(Br)cc1Cl 59095463 LWSFMTGOHUCJIH-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(C(C)C)cc3)Oc3cc(C)ccc32)cc1 64985972 KCQLCQOORRILID-RUZDIDTESA-N 464.587 5.022 0 40 JKAB C[C@H](CCC(=O)NC[C@H]1C[C@@H]2C=C[C@H]1C2)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 70666188 QEOLYXWMRHYDGQ-FRURGTFUSA-N 497.764 5.722 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@H]2C1 70691640 MQMIKMFVYXKKQY-ANAKBLJVSA-N 456.667 6.285 0 40 JKAB biogenic CCc1c(Br)c(N)c(Br)c2nc(-c3cccc4c(Cl)cccc34)oc12 73642697 HMUBKLUCQWXZTQ-UHFFFAOYSA-N 480.587 6.971 0 40 JKAB c1ccc(Cn2nc(-c3cc(-c4ccccc4)n(Cc4ccccc4)n3)cc2-c2ccccc2)cc1 96171549 DCCGLOBPSZHYGM-UHFFFAOYSA-N 466.588 7.177 0 40 JKAB Cc1cccc(C2=[N+](C(=O)CCCC(=O)O)N[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1 100857178 AQKBLYKMLMJJHL-SANMLTNESA-O 493.587 5.080 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc12 102148625 VFHZQYVIOFVOIY-QSPRXWTASA-N 472.010 5.147 0 40 JKAB C[C@@H](NP(=O)(/C=C(\Cl)c1ccccc1)/C=C(/Cl)c1ccccc1)[C@H]1C[C@@H]2CC[C@@H]1C2 103441325 GZELMMQFHZYUJO-GABCMPBQSA-N 460.385 8.154 0 40 JKAB CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)O)cc2)=N[C@H]1c1c(OC)ccc2ccccc12 103828980 IKDONLQYMGIXEN-XMMPIXPASA-N 490.581 5.317 0 40 JKAB O=C(c1cccc(C(=O)N(c2ccccc2)C2CCCCC2)c1)N(c1ccccc1)C1CCCCC1 104163735 YQSVBIHHFJQOTR-UHFFFAOYSA-N 480.652 7.646 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCCOc1ccc(C)cc1 106680670 GFFYFKDLGICGHW-UQQQWYQISA-N 475.566 5.698 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1 106702572 RHRVKHUEQYBPPI-QFEZKATASA-N 456.542 6.374 0 40 JKAB CC(C)(C)c1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(C(C)(C)C)c1O 106717033 PWJKEOILCOOGDV-NDENLUEZSA-N 492.468 7.531 0 40 JKAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(OC)(OC)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C 123296983 TYQHGEKPIMDGRE-JCONBEPCSA-N 492.697 5.765 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)ccc1OCc1ccc2ccccc2c1 205672236 ZEOINBFNFMZPKP-OEAKJJBVSA-N 477.538 5.027 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)N[C@H](C)CC)cc1OCC 222484369 MKQDZYNMHANMFF-PXDATVDWSA-N 498.664 5.147 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222542847 RGNXGFIVBMQNAH-BTYSJIOQSA-N 486.656 5.939 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 222786098 ITOJYIHSXFJIMN-XMMPIXPASA-N 485.411 5.067 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 222931962 JGZDMHMUWFJVAF-INIZCTEOSA-N 453.435 5.419 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222987761 IFIPQXBGELCBDA-MRXNPFEDSA-N 497.488 5.567 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)S(C)(=O)=O)c1 223284947 BGQNCJJANBUYDZ-UHFFFAOYSA-N 456.995 5.484 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n(-c2cccc(Cl)c2)c1C 223372325 VBUWYNDEHPMOKO-RRPNLBNLSA-N 487.072 6.624 0 40 JKAB CC(C)OCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223423653 YKAMKUFLTBAMRE-NDEPHWFRSA-N 493.047 5.584 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 223622252 FLBRBQKLRYDWIN-RUZDIDTESA-N 452.639 5.473 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 223880124 RMKPKNOPDIHWTL-AWEZNQCLSA-N 473.853 5.682 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 223941476 KOZRBNJCEVLCJE-QGZVFWFLSA-N 479.473 5.703 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(Cl)cc1 224067448 RGVIMECVOATJHD-AREMUKBSSA-N 495.088 5.907 0 40 JKAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2C[C@@H](C)C[C@@H](C)C2)c(Cl)c1 224146815 LAPQQLNWXYRLIQ-JHCMIULPSA-N 494.108 6.216 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1C 224273249 OXRIOKMSWDVCJJ-RUZDIDTESA-N 450.623 5.165 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224317927 OJOMVCUEKFHLFW-SANMLTNESA-N 469.069 6.262 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(-c3ccccc3)c2)N1c1ccc(Br)cc1 224514497 BGCIYZHQJZNVOE-GOTSBHOMSA-N 475.415 5.812 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 224632540 QMILPDZPPUWCNE-QHCPKHFHSA-N 461.071 5.710 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccn(C(C)(C)C)c3)cc2)cc1 224700599 AQRBWDIPCQNMFB-RRPNLBNLSA-N 482.653 6.916 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224781308 QDWPHXGDXRPVBV-OAQYLSRUSA-N 471.041 5.510 0 40 JKAB CSc1ccccc1N(Cc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1)S(C)(=O)=O 224880853 ZZUCOZFZCVKNLR-UHFFFAOYSA-N 462.681 5.319 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 224943241 SZBZGSKXXDOCKE-OAHLLOKOSA-N 471.425 5.309 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 225065554 YWMNVRCYOOQHSW-SANMLTNESA-N 478.677 5.928 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 225216141 PGMJOGIKWKKAMC-XMMPIXPASA-N 474.617 5.454 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 225268503 FJWHTSZWHSRBSX-RTBURBONSA-N 479.448 5.793 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 225313941 JFYOUZTXNGUZKR-HUUCEWRRSA-N 487.880 6.071 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225335485 UOGAVYZXOIIMEJ-JKSUJKDBSA-N 485.839 5.666 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1 225361276 XLIGLGPUKXHTMY-LJAQVGFWSA-N 486.656 5.547 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(CC)c1C 225547004 JGRROJAWAKZJCM-UIOOFZCWSA-N 475.662 5.084 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225625063 WDBKBKREEKTLNC-MRXNPFEDSA-N 485.839 5.748 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)c1 225632830 RSNUQWNEUPPXQQ-GOSISDBHSA-N 481.489 5.785 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Cl)s1 225679724 ZRFBINZITKOLFD-RTWAWAEBSA-N 457.024 5.106 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 225740844 USGQHMBFYVRGAV-RUZDIDTESA-N 479.020 5.131 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 225747080 ZASMBOIUINCNBI-VGOFRKELSA-N 465.421 5.403 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225968857 FJELBBCAWKGTDF-OYRHEFFESA-N 498.716 5.398 0 40 JKAB C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCCC3)n2)C1 225989279 DTWARRKGOOVISI-KRWDZBQOSA-N 492.520 6.208 0 40 JKAB CCOC(=O)/C=C/c1cc(Br)c(OC(=O)c2cccc3ccccc23)c(OCC)c1 226364885 NKLLOSXIGYGQAF-OUKQBFOZSA-N 469.331 5.797 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2ccccc2[C@H]2OC[C@@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21 257208781 BNOLDOWDTCHFSC-KIQCCMECSA-N 455.639 6.679 0 40 JKAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@@H]1c1n[nH]cc1-c1cccc(C(F)(F)F)c1 257259427 KYHLQYHTCLNVFQ-JOCHJYFZSA-N 465.479 5.318 0 40 JKAB CS(=O)(=O)c1ccc(CN2CC[C@@H](Nc3cccc(Cl)c3)[C@@H](Cc3ccccc3)C2)cc1 257264405 LUFBLTNDLJWBBB-BKMJKUGQSA-N 469.050 5.289 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(C(C)(C)C)ccc2OCC(=O)O)C1 257292416 QLHVHTPLJYXQTF-ZEVJAHDQSA-N 457.542 5.074 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(C(F)(F)F)cc2)N1 257294423 QUBJRERSTPRJSK-BVSLBCMMSA-N 492.630 6.175 0 40 JKAB C[C@@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CCC(=O)O)CCc3cccc(Cl)c3)ccc2O1 257296028 RAWZMENULVAPJE-MUUNZHRXSA-N 495.978 5.575 0 40 JKAB CC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(C)cc(C)c1)S(C)(=O)=O 260813148 PWIIGQRDGRWEFN-XZOQPEGZSA-N 472.651 5.047 0 40 JKAB CC[C@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 260920152 FYMXYIYPFHRTMW-XMSQKQJNSA-N 495.085 5.511 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260939155 QKZGKJIWBYJDIF-ZHRRBRCNSA-N 499.048 5.342 0 40 JKAB CCc1ccccc1NC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Cl)ccc21 408575649 FFSIRCKSDWDKNK-UHFFFAOYSA-N 495.366 5.472 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 408665962 MWHRKINULGUQTR-UHFFFAOYSA-N 480.948 5.731 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1cccc(Cl)c1 408681835 UFAYBUMPIIRXGM-UHFFFAOYSA-N 469.312 5.197 0 40 JKAB CC(C)CCC1=NN(C(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)[C@@](O)(C(F)(F)F)C1 408955909 PPKCWSDIZPKGJU-VWLOTQADSA-N 476.539 5.667 0 40 JKAB COc1ccc(OC)c(CSC2=NC(C)=C(C(=O)Nc3ccccc3)[C@@H](c3ccccc3)N2)c1 408987591 FVYKGSPOFRHCGE-RUZDIDTESA-N 473.598 5.550 0 40 JKAB Cc1cc(C)c(COc2ccc(-c3nc(O)c4c5c(sc4n3)CCCCCC5)cc2)c(C)c1 408992526 TWVJLVIEXFZXBO-UHFFFAOYSA-N 458.627 7.227 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccccc2Cl)N[C@H]1c1cccc(Br)c1 408993353 WGHTXGKNYJEPSI-IBGZPJMESA-N 479.827 5.873 0 40 JKAB COc1ccc(/C=C(/C(=O)NCCSCc2c(Cl)cccc2Cl)c2ccccc2)cc1 409025330 TXVRMSXJOWANAE-LTGZKZEYSA-N 472.437 6.592 0 40 JKAB COc1ccc(C(=O)[C@H](OC(=O)c2cc(Cl)c(NC(C)=O)cc2OC)c2ccccc2)cc1 409177053 BTQFWLTWDQUVSK-XMMPIXPASA-N 467.905 5.097 0 40 JKAB Oc1nc(-c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)nc2ccccc12 409258532 VIJMQIWRXWBJEM-UHFFFAOYSA-N 476.157 6.651 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@H](c2ccc(Oc3ccccc3)cc2)N1c1ccccc1 409343824 DODMRRQGXZFQHY-YTTGMZPUSA-N 482.583 7.845 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409350102 SLRTYHRTXJHBLQ-KRWDZBQOSA-N 486.041 5.098 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1cc2cc(Br)ccc2o1 409364189 VTRFWQDHNLWQEJ-UHFFFAOYSA-N 499.434 6.328 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 409407854 ALDBBCLSWBESPV-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 409410227 LOLSWUQZVGABAG-UHFFFAOYSA-N 482.671 5.384 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(CC(=O)O)ccc2OCC(C)C)cc1-c1ccc(F)cc1 585263402 FQIWECMCHQWRJK-UHFFFAOYSA-N 488.559 6.075 0 40 JKAB COc1ccc(OC[C@@H]2O[C@@H]3c4cc(C(C)(C)C)ccc4OC(C)(C)[C@H]3C[C@@H]2C(=O)O)cc1 585264585 ILDRQVCZJNFVKX-HIGZBPRKSA-N 454.563 5.390 0 40 JKAB COc1ccc(C(=O)N2CCC3(CCCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)cc1 643558045 HRVXAFPYTFBYIB-UHFFFAOYSA-N 485.024 5.344 0 40 JKAB CC(C)n1c([C@H]2CCCN2C(=O)C[C@@H](c2ccc(Cl)cc2)n2cccc2)nc2ccccc21 1615151869 HGVVCBFMAWNSKC-RPBOFIJWSA-N 461.009 6.415 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@H](c4cccc(Cc5ccc(F)cc5)n4)C3)CCOCC2)cc1 2037846435 XLJKCXYKSJUKKW-DEOSSOPVSA-N 472.604 5.574 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 875247 DYOFVZSTGNECLT-HXUWFJFHSA-N 499.636 5.512 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)c1 916471 IXCNVWXRNDAZBP-UHFFFAOYSA-N 480.977 5.239 0 40 JKAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(Cl)cc1)C(=S)NC1CCCCC1)OCCO3 920273 CKRFEHXMTGGKBO-UHFFFAOYSA-N 498.048 5.162 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccc(C)cc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 1327366 SNQXXEKFCZJGQC-UHFFFAOYSA-N 457.530 5.088 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3sc4cc(F)ccc4c3Cl)cc2c1 1359327 OJENHFVESNMRRK-UHFFFAOYSA-N 494.975 6.533 0 40 JKAB CCCC(=O)N1CCc2cc(-c3nc(NC(=O)COc4ccc(Cl)cc4)sc3C)ccc21 1365751 LXGVJKFCKPFJJT-UHFFFAOYSA-N 469.994 5.479 0 40 JKAB O=C(Nc1ccccc1)Nc1snnc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1417004 OGBQPFBKLYHIQE-UHFFFAOYSA-N 475.374 5.472 0 40 JKAB Cc1ccccc1-n1c(SCCc2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 1843276 RGDSHUOLEBDPAM-UHFFFAOYSA-N 462.640 5.942 0 40 JKAB CCOC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1CSc1ccc(Cl)cc1 2226041 WOFKWHBTDFTXPI-UHFFFAOYSA-N 471.007 6.261 0 40 JKAB O=C(CN1CC[C@@]2(O)CCCC[C@H]2[C@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl 2333947 JIJIPXXOLJEYFK-VWMXVWASSA-N 477.388 5.029 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2-c2ccccc2)cc1 2346178 UDSUGQHEFRJBND-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB Cc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 2405386 LLACLELJWTXHMH-KRWDZBQOSA-N 453.317 5.070 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@@H]2c2ccc(OC)cc2)cc1 2433179 PLNWGRXUTFUNGY-VWLOTQADSA-N 469.537 5.215 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](Sc1nnc2sc3ccccc3n12)c1ccccc1 2617244 BHYBJEBUHPYEIQ-OAQYLSRUSA-N 460.584 5.815 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1cc(-c2ccc(-c3ccccc3Cl)o2)nc2ccccc12 2671000 TWQWRSAIJAVUAJ-UHFFFAOYSA-N 459.332 7.721 0 40 JKAB COc1ccc(S(=O)(=O)c2c(Nc3cccc(C)c3)sc(C(=O)c3ccccc3)c2N)cc1 2694291 YXQOWJJDZQCGHA-UHFFFAOYSA-N 478.595 5.455 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 2759615 VOHSMKCPQCVCFX-OALUTQOASA-N 469.603 5.803 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(C(C)(C)C)cc1 2764589 VDLQWSWYCJAKST-SEONNTABSA-N 483.630 5.883 0 40 JKAB COc1ccc(CN(Cc2ccccc2Cl)C(=S)NC(=O)c2ccccc2)cc1OC 2766334 NHAFZEMIAVKCLE-UHFFFAOYSA-N 454.979 5.074 0 40 JKAB FC(F)(F)[C@H]1C[C@H](c2ccc(Cl)cc2)Nc2cc(-c3nnc(S)n3Cc3ccco3)nn21 2791156 SXELDPONTBUXMK-GDBMZVCRSA-N 480.903 5.385 0 40 JKAB CC(=O)Nc1ccc(SCC(=O)Nc2cc(-c3cc(C)c(C)cc3C)nn2-c2ccccc2)cc1 3297774 XSEMNBOQOZHPAS-UHFFFAOYSA-N 484.625 6.154 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccc(Br)cc1 3299348 WFOSSXVSLKKVTI-UHFFFAOYSA-N 450.357 6.746 0 40 JKAB O=C1[C@H]2CS[C@@H](c3cccc4ccccc34)N2C(=S)N1c1ccc(Br)cc1 3330758 NJTXFDCXMRWOHY-QUCCMNQESA-N 455.402 5.350 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1ncc(Cl)cc1Cl 3356607 BLSNAPSDORFXSH-AWEZNQCLSA-N 482.396 6.027 0 40 JKAB aggregator Cc1ccc(-n2c(Sc3ncnc4scc(-c5ccccc5)c34)nnc2-c2ccccc2)cc1C 3360028 CGALINCNOQSYAQ-UHFFFAOYSA-N 491.645 7.374 0 40 JKAB Cc1ccc(NC(=O)[C@@H](OC(=O)C2(c3ccccc3F)CCCC2)c2ccccc2)cc1Cl 3374177 VRGRRLDHGJGGNI-DEOSSOPVSA-N 465.952 6.523 0 40 JKAB O=C(NCCCCCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 5496983 VCELPQIJUNFUFW-UHFFFAOYSA-N 482.753 6.382 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1 6146051 RGUYZLQGTWJWIT-UHFFFAOYSA-N 491.638 6.348 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1C 6410252 AVZPEXVHAVAUHT-UHFFFAOYSA-N 466.990 5.189 0 40 JKAB CCN(CC)CCCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc(-c2ccc(F)cc2)cs1 6511289 KGFVMZAGBLHPQJ-UHFFFAOYSA-N 467.654 6.625 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3-c2ccccc2)c(OC)c1 8685438 COARMOCDFUVXRE-UHFFFAOYSA-N 464.525 5.665 0 40 JKAB aggregator CCc1cccc(C)c1NC(=O)[C@@H](C)n1cnc2sc(C)c(-c3ccc(C)c(C)c3)c2c1=O 8717833 QXIZUYFVRANCBU-GOSISDBHSA-N 459.615 6.121 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1F)c1ccccc1Cl 8810396 DPBUUPYPPLGMTI-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB CC(C)(C)c1ccc(/C=C/C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1 8869738 UBCLZMUMEUCMNJ-BEWKRWDNSA-N 461.627 5.366 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(Cl)c3Cl)sc2c1 8903306 AREBQJICROTFBJ-UHFFFAOYSA-N 482.414 5.687 0 40 JKAB CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 8952456 IZEUIYYDWBKERE-IJHFLYGRSA-N 454.739 8.372 0 40 JKAB biogenic CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](CCC)NC(=O)OCc3ccccc3)c12 9034095 HINWQVHRTNAZDD-NRFANRHFSA-N 465.546 5.445 0 40 JKAB biogenic Cc1ccc(CN2CCC(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)CC2)cc1 9063131 ZJPTXTRTEZBSCC-UHFFFAOYSA-N 451.463 5.563 0 40 JKAB COc1cccc(CSc2nc(-c3ccccc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116376 LIXZVVWOVBPABD-UHFFFAOYSA-N 457.555 5.337 0 40 JKAB Oc1cc(OCc2ccccc2Cl)ccc1-c1n[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1 9124097 ABFDEAQZNBNNIL-UHFFFAOYSA-N 479.285 7.354 0 40 JKAB C[C@H]1CSC(N(C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c2ccc(Cl)cc2)=N1 9125591 RHLWGSZXPBRQLJ-DOTOQJQBSA-N 476.429 5.370 0 40 JKAB COCCn1c(SCC(=O)C(C)(C)C)nc2scc(-c3ccccc3Cl)c2c1=O 9141124 TVPTXRFSMMTZBL-UHFFFAOYSA-N 451.013 5.132 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cc(Cl)ccc1O 9142445 TWKZJNBOZRCMBX-ZZXKWVIFSA-N 467.761 6.139 0 40 JKAB Cc1ccc(NC(=O)N(O)[C@H]2N(NC(=O)Nc3cccc4ccccc34)C(=S)SC2(C)C)cc1 9144973 OJDWQDVFAOVGTQ-HXUWFJFHSA-N 495.630 5.546 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)OCc1nnc(-c2ccccc2)o1 9224132 SWAHIXVPMGZUNB-UHFFFAOYSA-N 490.972 5.624 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9242764 OVTBOJWYAVKUOS-DEOSSOPVSA-N 482.561 6.250 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1ccc(Cl)cc1 9295697 OPOLDBRDDYVWJO-XKZIYDEJSA-N 453.922 6.295 0 40 JKAB COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1cccc(F)c1 9296164 UPLCMVGAZBCPCS-STZFKDTASA-N 454.567 5.146 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 9309164 SGQAHXKAALDTQX-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2cccc(OCc3ccccc3)c2)N1C[C@@H]1CCCO1 9408949 VFIYEWMKCORNQF-RBISFHTESA-N 481.552 5.086 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(C)cc4)c4ccccc4n3)[C@H](c3ccccc3)C2)cc1 9446247 NXXOHCVFGFRYBP-LJAQVGFWSA-N 470.576 6.970 0 40 JKAB O=C(CCCSc1nnc(-c2ccccc2Br)o1)c1ccc(Br)cc1 9465113 VZGRURQLLJXEFL-UHFFFAOYSA-N 482.197 6.017 0 40 JKAB COC(=O)c1ccc(C)c(NC(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)c1 9507347 JBCVEQQSCKNGLA-UHFFFAOYSA-N 484.647 5.261 0 40 JKAB CCOC(=O)c1c(NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)sc2c1CCCC2 9526084 IQKQDTUBMGUPTI-UHFFFAOYSA-N 451.610 5.045 0 40 JKAB Nn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cc(-c2ccc(Cl)cc2)n[nH]1 9541981 ASQJIWVARCVFKK-UHFFFAOYSA-N 451.770 5.302 0 40 JKAB Cc1ccc(OCc2n[nH]c(SCC(=O)N3N=C(c4ccc(C)cc4)C[C@H]3c3ccco3)n2)cc1 9545951 ROEQHOCFPGOXLF-QFIPXVFZSA-N 487.585 5.064 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 9553550 QXNWXVDVZRKSBX-SNVBAGLBSA-N 461.665 5.113 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)cc1 9631859 PLRDMYUWBZNQMH-UHFFFAOYSA-N 461.587 5.220 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(Cl)cc1 9632370 SZWBSACKOONLNC-UHFFFAOYSA-N 455.008 5.366 0 40 JKAB CC1(C)C[C@@H](NC(=O)Nc2c(F)cccc2F)C[C@](C)(CNC(=O)Nc2c(F)cccc2F)C1 9750760 DNYSGAWWLZNQNT-SHACYNPGSA-N 480.506 5.771 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)NCCSc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c1 10333243 XZIXHLWJETVQRQ-UHFFFAOYSA-N 489.062 5.137 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 12192785 ZDNWXLCQPHHJFG-AOYPEHQESA-N 491.429 6.998 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1F)C(=O)c1ccco1 12479270 IHLVBDUXQINTPZ-DEOSSOPVSA-N 452.501 5.390 0 40 JKAB Cc1nc(SCC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)n(C[C@H]2CCCO2)c1C 12507179 VSNRRMZZHMXJDJ-VWNXMTODSA-N 470.038 5.330 0 40 JKAB c1ccc2c(c1)N[C@H](C1=C(Sc3nc4ccccc4s3)CCCC1)n1c-2nc2ccccc21 12523859 HMQUKSQEBUAALQ-SANMLTNESA-N 466.635 7.858 0 40 JKAB Cc1cccc(Nc2nc(CSc3ccc(Br)cc3)nc3sc4c(c23)CCCC4)c1 12566699 XMWNRJLTOMPCTG-UHFFFAOYSA-N 496.499 7.677 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)[C@@H](C)c3nc4ccccc4s3)ccc2C)cc1 12631081 FEYPKKBWOPDZOA-KRWDZBQOSA-N 495.626 5.247 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)Nc3ccc(C(C)C)cc3)[nH]c2-c2ccc(C)cc2)cc1 12659561 TUKJGOQFKNFMFT-UHFFFAOYSA-N 455.627 7.215 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CSc1ccc(C(F)(F)F)cn1)CC2 12733458 CJJUMQFWKHTPBG-DEOSSOPVSA-N 488.531 5.384 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H]1CCCC[C@H]1c1nc2ccccc2s1 12767408 RQMLFEWQDZLDKM-DLBZAZTESA-N 486.435 5.396 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccccc1C(F)(F)F)CC2 12975323 YXUPQJFQLWPVQV-RUZDIDTESA-N 470.491 5.309 0 40 JKAB Cc1ccc2nc(SCC(=O)Nc3sc4c(c3C(=O)OC(C)C)CC[C@@H](C)C4)[nH]c2c1 13038232 MGEDLLMCBFNETG-CQSZACIVSA-N 457.621 5.354 0 40 JKAB Cc1nnc(SCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)s1 13042549 IHSYUZSRXVTREG-UHFFFAOYSA-N 473.048 5.949 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(c2ccccc2)c2nc3ccccc3s2)cc1 13110099 ZMLOJVIENAMPGF-KNTRCKAVSA-N 491.638 5.705 0 40 JKAB CC1(C)C2CCC1(CS(=O)(=O)Nc1cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c1)CC2 13131695 HVQDDBAITSCGCT-UHFFFAOYSA-N 480.552 5.916 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1 13163832 MPBXJHDKHTWDMK-UHFFFAOYSA-N 479.536 5.121 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O 13495922 ITHYOBUXIKEVAS-AREMUKBSSA-N 484.648 5.443 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2Cl)c1 13497750 SOQUJUBTNBHXOR-VWLOTQADSA-N 483.033 5.786 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498992 WVDUKCOIJKUUSS-RUZDIDTESA-N 472.637 5.286 0 40 JKAB COc1ccc(CCNC(=O)Cc2c(C)c3cc4c(cc3oc2=O)OC2(CCCCC2)CC4)cc1 13549814 DZNLPIGYVJDRTC-UHFFFAOYSA-N 475.585 5.039 0 40 JKAB COc1ccc(-n2nc(C)c3c2N=C(O)C[C@H]3c2cccc(OC)c2OCc2ccccc2F)cc1 13551116 WXAOMKJCTOCHKR-QFIPXVFZSA-N 487.531 6.040 0 40 JKAB COc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@@H]3c1ccco1 13555796 FLTPUURLIVLXJV-QFIPXVFZSA-N 476.496 5.173 0 40 JKAB COc1cc(OC)cc(-c2cc3nc4c(c(N5CCN(c6cc(C)ccc6C)CC5)n3n2)CCCC4)c1 13562838 TZZBIDHOUTVKDL-UHFFFAOYSA-N 497.643 5.236 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)NC3CCCCC3)cc2c1 13584326 ZUGMSEXWQPHLJM-UHFFFAOYSA-N 477.051 5.583 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccc(OC)cc2)C[C@H](c2ccccc2)N3)cc1 13778600 MTJJBLXXBUVGHT-VLRVHMGRSA-N 481.556 5.094 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1ncc(-c2ccccc2)nn1 13844180 ZUHNUCSPIGRJES-UHFFFAOYSA-N 476.583 5.175 0 40 JKAB Cn1c(-c2ccc(Cl)cc2Cl)c([C@H]2c3ccccc3C(=O)N2C2CCCCC2)c2ccccc21 13943866 JMZVMVFHBXVGBC-MUUNZHRXSA-N 489.446 8.030 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)c1 14154109 KTHUIPRXQCYZOQ-UHFFFAOYSA-N 450.894 5.288 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)sc2c1CCCC2 14274138 FTFJHDRKRAAYLZ-UHFFFAOYSA-N 494.638 5.509 0 40 JKAB O=C(NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1cccc2c(Cl)cccc12 14274640 JEOWWOJEBAMICX-UHFFFAOYSA-N 492.391 6.007 0 40 JKAB C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4c(C(=O)c5ccc(Cl)cc5)oc5ccccc45)no3)ccc2O1 15833073 MBFIFEPGKWWWRU-OAHLLOKOSA-N 498.922 6.548 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cc(Br)ccc2OC)N3)C1 15945728 XHMJRIHKSXBGHV-CWTRNNRKSA-N 463.441 6.489 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1cc(Br)ccc1Cl 16284395 WMOGPFQDLCOUIT-UHFFFAOYSA-N 491.776 6.550 0 40 JKAB O=C(CSc1cc(C(F)(F)F)c2cc3c(cc2n1)OCO3)Nc1nc2ccccc2s1 16545431 JYZSMAHDQVNLSR-UHFFFAOYSA-N 463.462 5.323 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)Nc1cccc2ccccc12 16688149 ZYOYLZJMVZEISV-UHFFFAOYSA-N 469.541 6.534 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)ccc1OCCC(C)C 16737323 YKMJUMKPUQEQFJ-MHZLTWQESA-N 498.579 6.070 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccco2)cc1 16789590 YFJXHOVRMXRHIK-UHFFFAOYSA-N 489.384 5.964 0 40 JKAB CCNC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CCCC2 16804861 BLHYUXAJPPGBAO-UHFFFAOYSA-N 453.416 6.150 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1C 19829011 AAQRRRFIUYWGKV-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB CCOC(=O)N1CCN(C(=O)c2c(-c3ccc(Cl)cc3)c3cc(Cl)ccc3n2C)CC1 19894330 DVMNASDZLPIPBY-UHFFFAOYSA-N 460.361 5.066 0 40 JKAB CC(C)c1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4nnc(S)n4CCCN(C)C)cc3N2)cc1 20028581 OVCYCJOMHQMVGG-PKOBYXMFSA-N 493.603 5.166 0 40 JKAB O=C(Nc1cccc(NC(=O)C2(c3ccc(Br)cc3)CCCC2)c1)c1ccco1 20096469 ZECRKHWLBDEHMV-UHFFFAOYSA-N 453.336 5.745 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccc1-c1ccc(CO)o1 20152454 LYQWIBRZLPOXIN-UHFFFAOYSA-N 482.945 5.488 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2Cl)c1 20152719 JQIBIRZKJGTFSF-UHFFFAOYSA-N 458.967 5.398 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccc(Cl)cc2C)cc1 20236321 RLUMUXFPKDBPHF-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB OC(CN1CCN(c2cccc(Cl)c2)CC1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 20365371 GXQLQRBIINAQMB-UHFFFAOYSA-N 461.820 5.705 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2C)cc1 20367745 VFVHNZNSFPLEFX-UHFFFAOYSA-N 465.582 5.737 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)cc1 20439908 VOCLYBDAIDIUDA-UHFFFAOYSA-N 473.392 5.917 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 20456342 BFNUXKXVLVKVTI-QGZVFWFLSA-N 472.994 5.339 0 40 JKAB CC[C@@H](C(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 20490701 PJFSUFJGPMLFDD-UIOOFZCWSA-N 464.631 5.062 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cc4nn(-c5ccc(Cl)cc5)nc4cc3C)o2)cc1Cl 20611001 QLXKVQCDQHDJFD-UHFFFAOYSA-N 477.351 6.856 0 40 JKAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12 20675130 HVXGNLFMKPUFQO-IZZNHLLZSA-N 483.568 5.744 0 40 JKAB CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4F)cc3)nc2s1 20859395 BUDHKYZROSHUOT-UHFFFAOYSA-N 466.538 5.025 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1ccccc1Cl 21005649 PZPLPSCMJLJNDQ-DEOSSOPVSA-N 459.933 5.688 0 40 JKAB O=C(CSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[nH]1)Nc1cccc(F)c1 21151878 IKVCPBAHHGUHOZ-UHFFFAOYSA-N 478.983 5.028 0 40 JKAB CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(C)cc2C)nc1O 21882729 UBLRINVDNIQROH-FQEVSTJZSA-N 479.606 5.027 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)cc1OC 22516887 FHYGZVWXMSRPMD-NRFANRHFSA-N 490.600 5.008 0 40 JKAB c1ccc(CCN(CCc2ccccc2)CCN(CCc2ccccc2)CCc2ccccc2)cc1 22576682 JEAUOTKIEPLQKD-UHFFFAOYSA-N 476.708 6.561 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1 22708886 MEQKVXZWXDEHLB-BEVDRBHNSA-N 472.994 5.373 0 40 JKAB Cc1nc(-c2ccc(CNC(=O)[C@H]3CCCN(C(=O)c4cccc5ccccc45)C3)o2)cs1 24247621 REMUFYHKHHOHFP-IBGZPJMESA-N 459.571 5.033 0 40 JKAB Cc1cc(NC(=O)c2ccccc2-c2ccc(Cn3cccn3)cc2)ccc1N1CCCC1=O 25907708 UQLZPJRDAJBLEJ-UHFFFAOYSA-N 450.542 5.286 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 30849310 AHOXQBMKSKARTO-UHFFFAOYSA-N 463.352 5.594 0 40 JKAB O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCC(c2nc3ccccc3[nH]2)CC1 31176112 XVRLSSBJFANVEJ-UHFFFAOYSA-N 491.945 5.253 0 40 JKAB Cc1noc(C)c1CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F 32708137 KVYSWVZDUXELLH-UHFFFAOYSA-N 451.518 5.169 0 40 JKAB COc1cccc(C(=O)c2sc(Nc3ccccc3)c(S(=O)(=O)c3ccc(C)cc3)c2N)c1 33058360 XBYMGHUQBJWHHO-UHFFFAOYSA-N 478.595 5.455 0 40 JKAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(c3ccccn3)C[C@@H]12 33429020 VHKHRXDZAJCZSX-BVAGGSTKSA-N 492.410 5.049 0 40 JKAB Cc1noc(-c2ccccc2)c1C(=O)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1 35671473 YEHLHZGKIVQWAX-UHFFFAOYSA-N 477.398 6.353 0 40 JKAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccccc4C)n3)cn2)cc1 49155263 PJDORSYHNGTMJZ-QHCPKHFHSA-N 469.545 5.038 0 40 JKAB biogenic,in-vitro Cc1nn2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c3c(nc2c1-c1ccccc1)CCCC3 54284505 GCBVQZSVDQAWFT-UHFFFAOYSA-N 472.036 5.559 0 40 JKAB Cc1ccc(NC(=O)[C@H]2CCc3ccccc3N2C(=O)Cc2csc(-c3ccccn3)n2)cc1 58178615 UGVFLJJOIORJOU-XMMPIXPASA-N 468.582 5.043 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 59294304 JZFXICLTAHVMPQ-UHFFFAOYSA-N 460.755 6.691 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(S[C@@H](C)C(=O)Nc3nccs3)sc2c1 59489614 MBVAHAWCYFPZDO-LBPRGKRZSA-N 470.601 5.133 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccsc3c2=O)c(C)c1 67217320 AVDMFFPZTXOBOK-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1 67217519 FOMKYCLRPUVDFC-UHFFFAOYSA-N 476.048 5.455 0 40 JKAB CCOc1ccc(-c2noc(-c3cn(-c4ccc(OC)cc4)c(=O)c4ccccc34)n2)cc1OC 67245189 UNUBNOCUYYLCSJ-UHFFFAOYSA-N 469.497 5.124 0 40 JKAB Cc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2C(F)(F)F)c2ccccc2n1 69643833 UJTOYNHUYWOSDN-UHFFFAOYSA-N 467.422 6.206 0 40 JKAB Cc1ccc(-c2nc(-n3c(-c4ccc(Cl)cc4)csc3=O)c(-c3ccc(Cl)cc3)o2)cc1 71195106 OXWCRQCNVKVLCK-UHFFFAOYSA-N 479.388 7.503 0 40 JKAB CCOc1cccc(=O)c2c(C)n(-c3nc(-c4ccc(OC)c(OC)c4)c(C)s3)c(C)c12 80324627 ALWPGGPTLVSFOK-UHFFFAOYSA-N 450.560 5.455 0 40 JKAB COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(CSc2ccc(C(C)C)cc2)cc(=O)c1O 96113712 VRHDIWYJPPVHCD-NRFANRHFSA-N 454.544 5.162 0 40 JKAB biogenic CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 105747369 VCYUQBBWVZLXJB-ITWZUIQWSA-N 475.588 6.101 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3c(C)n(Cc4ccccc4Cl)c4ccccc34)C2=O)cc1 106707515 SFZHMQTVPLYMIR-YSMPRRRNSA-N 487.024 7.196 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)[C@@]4(C)C[C@H]5C=C[C@H]4C5)c3)s2)cc1 108574675 KEANFKAUNGJZEA-LCAJTWGOSA-N 460.559 5.007 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 113966327 LAHNIPOZKUIYIK-OAQYLSRUSA-N 450.604 5.069 0 40 JKAB CC(=O)O[C@@H]1C[C@@]2(C)C(=C[C@@H]1C1SCCS1)CC[C@H]1[C@@H]3CC[C@@H](OC(C)=O)[C@@]3(C)CC[C@@H]12 118915714 DFABLELMPQAIGW-ZROIUNBLSA-N 478.720 5.845 0 40 JKAB in-vitro COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Cl)c1OCc1cccc(C)c1 205784522 WQUQKQZTEKGEMX-RGVLZGJSSA-N 489.977 5.224 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCc2ccccc2Cl)cc1 222996603 PHKWGARSCWRNFS-GOSISDBHSA-N 485.411 5.278 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223102143 RPOJWQBXFGJFSC-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB CC[C@H](NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1)c1ccc2c(c1)CCCC2 223104456 BSUTUQFZOUZGLV-VWLOTQADSA-N 469.467 5.807 0 40 JKAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223117793 ANGCPGAFBMHTJK-DHIUTWEWSA-N 493.069 5.040 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1cccc2ccccc12 223174718 UWJTZDHFLKIQKC-PMERELPUSA-N 478.636 5.857 0 40 JKAB O=C(NCc1cccnc1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223211301 NXIUAVSUXDTUFK-GDLZYMKVSA-N 495.598 5.110 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 223270259 JZQORKIYRJAALW-FQEVSTJZSA-N 465.421 5.403 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223293967 VOAPLQRVKJHEFB-BWKNWUBXSA-N 479.020 5.274 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1 223309843 ASORUGCBZWYOKC-UHFFFAOYSA-N 496.698 5.241 0 40 JKAB COc1cc(C)c(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1C(C)C 223345148 RAUMLUBRIDLTLV-UHFFFAOYSA-N 457.567 5.324 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 223375914 DHGWRLWAPMMGCL-AWEZNQCLSA-N 490.258 6.176 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 223426944 BSCFCMKOWYKDDK-RBJSKKJNSA-N 456.630 5.401 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(C)cc1 223537611 NFASPWAZOBVJPM-RUZDIDTESA-N 493.445 5.076 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 223628897 DNWHVMGGCYCTTP-OAQYLSRUSA-N 465.421 5.267 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 223851553 WPEISULNQOIGHG-JOCHJYFZSA-N 499.479 6.089 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Br)cc2)cc1 223868955 GUYHDQIBLATLOL-DHIUTWEWSA-N 491.414 5.518 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c(C)c1 224012189 HIHDYPLVVSAUBZ-GOSISDBHSA-N 477.432 5.465 0 40 JKAB COc1cccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224015914 YCLOSKMEKIAIEV-SFHVURJKSA-N 475.054 5.058 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 224018228 SKPLWMALABTLQV-HNNXBMFYSA-N 453.435 5.418 0 40 JKAB Fc1cc(Br)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)o1 224183608 GGNAPNRUMPMQGZ-GOTSBHOMSA-N 494.389 6.420 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 224196767 ZAOHEJJWGHZCLM-VWLOTQADSA-N 482.983 5.024 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCCC1 224679122 WXMAZKCEBMESDM-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1cccc2ccccc12)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224791343 FAWPTGDPDCWNCZ-HKBQPEDESA-N 492.663 6.246 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)o1 224917459 XCIRMUONRNXVTO-RPBOFIJWSA-N 487.556 5.753 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 224932296 PFVWZZPJBFIOMD-SANMLTNESA-N 478.633 5.473 0 40 JKAB CC[C@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(C)ccc1C)S(C)(=O)=O 224972810 GZGAYYGLNHQCKA-FGZHOGPDSA-N 472.651 5.047 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(Cc4ccc(Br)cc4)CC3)ccc21 225166411 PUSNSMLMOLOUJL-UHFFFAOYSA-N 488.451 5.257 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 225302094 DWBWDZBOKDPUEE-RUZDIDTESA-N 468.663 5.185 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 225302996 NRYMYZTYMBMZCD-AREMUKBSSA-N 482.690 5.742 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 225306552 ZTSQHJZPCGMYLJ-OAQYLSRUSA-N 465.421 5.323 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)c(C)c1 225480297 ZFQZQAZEFBQMBG-MUUNZHRXSA-N 490.619 5.378 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 225586423 ZBXNWBRPZPUHJB-FOIQADDNSA-N 485.839 5.748 0 40 JKAB CC(C)n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc2ccccc12 225709137 NZWHTIJVRPFOGP-SVBPBHIXSA-N 483.641 5.619 0 40 JKAB Cc1cccc(CCC2(NC(=S)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)CCCC2)c1 225865972 DNFVHEAJKGUNTI-UHFFFAOYSA-N 498.736 7.756 0 40 JKAB CC[C@](C)(CCC[C@H](C)CC[C@H](C)C(C)C)CC[C@H](C)CC[C@H](C)[C@@H](C)CC[C@@H](C)C(C)C 245204877 IPOYIHFVRGSVFE-DZEWIULRSA-N 464.907 11.822 0 40 JKAB Cc1cc(OCC2(CC(N)=O)CCN(C(=O)C3(c4cccc(F)c4)CCCC3)CC2)ccc1Cl 257243065 IFIKLAUJZACXJX-UHFFFAOYSA-N 487.015 5.163 0 40 JKAB CCc1nccn1CCOc1cccc(CN2CCC(COc3cccc(Cl)c3)(OC)CC2)c1 257259357 KXYLZWIAVUEHFT-UHFFFAOYSA-N 484.040 5.238 0 40 JKAB O=C1O[C@]2(CCCN(Cc3ccccc3OCc3ccccn3)CC2)CN1Cc1ccccc1 257336822 YQEKAJHNETWEJO-NDEPHWFRSA-N 457.574 5.038 0 40 JKAB Cc1cccc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 408545338 KNDAANMFWJUKNU-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1NC(=O)c1cccc(Cl)c1 408556026 BWMCZLMEERHVHL-UHFFFAOYSA-N 498.910 5.811 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccccc2Cl)cc1C 408572961 AVOCYRTXAZVXPO-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1ccccc1NC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Cl)ccc21 408583059 YKRUKZGKZSUGLR-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3)ccc21 408626958 YPTNQQMDOZDXDP-UHFFFAOYSA-N 483.593 5.648 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408633576 KQGOGLGXKREKCI-WQRHYEAKSA-N 491.878 6.622 0 40 JKAB COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)CC1=O 408638432 CFVQXBAUCABRAP-FQEVSTJZSA-N 458.558 5.911 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)c1C 408648239 WJEUOHKVIFDQBI-UHFFFAOYSA-N 452.348 5.380 0 40 JKAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCCC(=O)Nc1cccc2ccccc12 408648689 YDULHCMVNPNQCY-UHFFFAOYSA-N 497.389 5.455 0 40 JKAB COc1cccc(C(=O)C[C@@H](c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 408689766 ZAKRLFARWSBNRT-QHCPKHFHSA-N 463.382 6.098 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cccc(C)c3C)n2)c1 408698082 NKNWUJMGRXCZEQ-UHFFFAOYSA-N 462.937 5.474 0 40 JKAB Cc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c(C)c1 408704536 PFJJCOXHHKPEJY-RUZDIDTESA-N 450.991 5.983 0 40 JKAB Oc1nc(-c2ccc(OCc3ccc(F)cc3)c(Br)c2)nc2sc3c(c12)CCCC3 408735713 WSPPVCGLBPQJJS-UHFFFAOYSA-N 485.378 6.423 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)c1 408749124 DPUXBTIPYQYWBL-ROUUACIJSA-N 465.600 5.015 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCc1cccc(F)c1 409054228 SXKOYZIVOOLGHB-JLPGSUDCSA-N 479.529 5.529 0 40 JKAB Brc1ccc(COc2cccc(CNc3ccc(Oc4ccccc4)cc3)c2)cc1 409111373 CFXMNWQUFUKNBD-UHFFFAOYSA-N 460.371 7.433 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CCOc3ccc(OC)cc3)c3ccccc23)C1=O 409128658 SYAXAKVUARLJTH-KQWNVCNZSA-N 450.560 5.565 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C(=O)N1c1cccc(Cl)c1 409218960 YZRLEUSMRBOUSE-GZTJUZNOSA-N 464.420 7.447 0 40 JKAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3c[nH]c4ccc(Br)cc34)C2=O)cc1 409339645 JZRYDDHHHPZPOB-UKWGHVSLSA-N 498.402 5.729 0 40 JKAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cc2cc(Cl)ccc2o1 409354238 ATBODGKJPFBBOM-UHFFFAOYSA-N 469.979 5.705 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409360129 LIDPHRVFNYNKAM-UHFFFAOYSA-N 484.544 5.620 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409362084 SDZTXYUCIUUUGX-UHFFFAOYSA-N 474.630 6.193 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O)c1ccc(Cl)cc1 409366645 TXBWXRRUDHNOJM-YDZHTSKRSA-N 481.932 5.977 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 409367460 AJYLKWZCAVFTKN-DEOSSOPVSA-N 497.378 5.901 0 40 JKAB COc1ccc(NC(=O)c2cnn(C(C)(C)C)c2C)cc1NC(=O)c1ccc(Cl)cc1F 614964191 NQWGJXAFMDRYJY-UHFFFAOYSA-N 458.921 5.252 0 40 JKAB CN1CCCCN(C(=O)c2ccc(Cl)cc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561172 VDBUENHNNJYIKE-XMMPIXPASA-N 477.004 5.338 0 40 JKAB CCCN1CCCCCCN(C(=O)c2cccnc2OC)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582385 XAQRXNGXDBKZOO-RSXGOPAZSA-N 493.648 5.349 0 40 JKAB CCN1CCCCCN(C(=O)CC(C)(C)C)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583113 HMYVOVBKGYGKSH-DEOSSOPVSA-N 464.650 5.588 0 40 JKAB CCc1nc2ccccc2n1CC(=O)NC[C@@]1(C)CC[C@@H](C)C[C@H](O)C[C@@H](c2ccccc2)C1 643587704 LLKBZINUTJFFTE-JCBZJPABSA-N 461.650 5.466 0 40 JKAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)C3[C@@H]4CCCC[C@@H]34)Cc3ccccc31)N2Cc1ccccc1 643589391 RDJOPZIEWOCYCC-KUXCXQDQSA-N 485.672 5.241 0 40 JKAB COc1ccc(-c2nc(-c3cc(Cl)cc(Cl)c3O)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547211088 MRNBFBHGCFOHCJ-UHFFFAOYSA-N 459.285 5.399 0 40 JKAB O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1 800206 SAMGZKBFGAQAEO-INIZCTEOSA-N 464.431 5.462 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 865325 QQBJUOIXJWWFGY-DOTOQJQBSA-N 454.374 5.815 0 40 JKAB COc1cc2cc(CN(CCc3ccccc3C)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC 895990 CVHOSGWKKXNHJH-UHFFFAOYSA-N 487.625 5.295 0 40 JKAB COc1cccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2cc(C)cc(C)c2)c1 1333042 KJKPVHVAKWJYFV-SANMLTNESA-N 484.531 5.268 0 40 JKAB CCOc1ccccc1N(C(=O)C(F)(F)F)[C@H](C(=O)NC1CCCCC1)c1cccs1 1365858 JNYWJXZNGKYXFQ-IBGZPJMESA-N 454.514 5.232 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccc4c(c2)OCO4)n1CCc1ccccc1)CCCC3 1819907 HHJIQANFEIHPJO-UHFFFAOYSA-N 476.623 5.601 0 40 JKAB COc1cccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)c1 2053282 SKPUYXPSULKHJK-UHFFFAOYSA-N 452.377 5.998 0 40 JKAB CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C 2091912 WVMWXKYKUXNMRV-NRFANRHFSA-N 465.546 5.209 0 40 JKAB biogenic Cc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Br)cc2)N2NC=NC2=N3)cc1 2256177 INDOVYBQIKSWLO-ZEQRLZLVSA-N 471.358 5.562 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 2352459 VWPDFXYSGKDAQB-UHFFFAOYSA-N 488.922 6.337 0 40 JKAB CCCCCCSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1OC 2360771 FTWQQZXQIKJXNA-UHFFFAOYSA-N 494.398 5.671 0 40 JKAB Nc1c(C(=O)OC2CCCCC2)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 2422009 OVZLHMPJAXIDOE-UHFFFAOYSA-N 454.452 5.664 0 40 JKAB Cc1oc2cc(OCc3cc(Cl)cc4c3OCOC4)ccc2c(=O)c1-c1ccc(Cl)cc1 2428626 KLYUPPAKIYAEKB-UHFFFAOYSA-N 469.320 6.521 0 40 JKAB biogenic O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1cccc(Cl)c1Cl 2593112 JNEVFYJNVCKSJP-UHFFFAOYSA-N 492.840 7.050 0 40 JKAB CCc1ccc(C(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1 2597937 QMWIUUWERLAVFW-UHFFFAOYSA-N 478.415 6.234 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(C)c3C)n2C2CCCCC2)cc1OC 2618571 HLOPXLUYFONAIR-UHFFFAOYSA-N 468.623 5.398 0 40 JKAB O=C(c1sc2ccccc2c1Cl)N1c2ccnn2[C@@H](C(F)(F)F)C[C@H]1c1ccccc1 2785860 OJMKWLVUHFONCS-DOTOQJQBSA-N 461.896 6.646 0 40 JKAB COc1cc(-c2cc(=O)c3cc(OCc4ccc(Cl)cc4Cl)ccc3o2)cc(OC)c1OC 2888820 WCZGQDGXLCUXFO-UHFFFAOYSA-N 487.335 6.372 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4C)cc3N2)cc1 3011633 GAMCMLDLJCCZSP-PKOBYXMFSA-N 464.875 5.766 0 40 JKAB Cc1ccc(NCc2nn3c(C(=S)NC(C)C)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1 3266698 UTPFLNQOIOYLHT-UHFFFAOYSA-N 492.092 6.387 0 40 JKAB O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl 3268456 LBJSJFZAABZUAG-UHFFFAOYSA-N 462.855 5.458 0 40 JKAB CCc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)cc1 3353613 HIFDTMNJWPDUKQ-INIZCTEOSA-N 495.551 5.669 0 40 JKAB CCCCCOc1ccc(C(=O)OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1 3368950 UYMRLQPEZOBFOX-UHFFFAOYSA-N 461.514 5.959 0 40 JKAB CCn1c(SCC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1 3407706 KVCYURSOCGHGPS-UHFFFAOYSA-N 492.582 5.023 0 40 JKAB Fc1ccc(-n2cc(-c3ccccc3)c3c(SCc4c(F)cccc4Cl)ncnc32)cc1 3658656 ZPFPQQAAQSZDNM-UHFFFAOYSA-N 463.940 7.311 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1 6245383 FHBMGYKYGRQUHH-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccc(F)cc4)c3)C2=O)c1 6886549 GZWTUQIVIMJBOM-OEAKJJBVSA-N 476.529 5.388 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)cc(C)c4c(=O)c3[C@@H]2c2ccccc2F)cc1OC 8612876 MCEWGXKMOYJNDQ-SANMLTNESA-N 487.527 5.354 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4Cc5[nH]c6ccccc6c5C[C@]4(C)[C@@H]3CC[C@@]21C 8615753 UJPMSSIEJPGKGY-WVRHFQCCSA-N 459.762 9.204 0 40 JKAB CC1=C(C(=O)OC(C)C)[C@@H](c2cn(-c3ccccc3)nc2-c2c(C)cc(C)cc2C)NC(=O)N1 8739147 HNTHCTDAFLDKDB-XMMPIXPASA-N 458.562 5.044 0 40 JKAB Cc1ccc(OCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@H]4c2ccccc2)cc1 8756681 OMSDNPMDFBSVSH-AREMUKBSSA-N 470.532 6.451 0 40 JKAB Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810462 BQKQRMMKIXVILI-UHFFFAOYSA-N 460.958 5.964 0 40 JKAB Cc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)CC1=O 8828166 MFZFNMKIQKHQLV-SFHVURJKSA-N 450.369 6.220 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)ccc3O)nc2c1 8835198 FFOHIQJCBZWLRS-KPKJPENVSA-N 485.609 6.467 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 8879313 DCEKDOLGCWKNIB-AOMKIAJQSA-N 489.479 5.057 0 40 JKAB O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccccc2SCc2ccc(Cl)cc2)s1 8914312 MAQRDPNNLIPVJX-UHFFFAOYSA-N 470.982 6.934 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1nc(-c2ccccc2)cs1 8925078 QRSNRFZVIIUXHN-UHFFFAOYSA-N 458.952 5.156 0 40 JKAB COc1ccc(Oc2c(-c3ccc(OCc4ccc(F)cc4Cl)cc3O)n[nH]c2C)cc1 9130678 PVZLXOXVKDTJAI-UHFFFAOYSA-N 454.885 6.263 0 40 JKAB CCOc1cc2c(cc1OCC)[C@@H](c1ccc(OC)c(OC)c1)N(c1ccc(F)cc1)C(=O)C2 9159785 QRLNONLALVQTJR-HHHXNRCGSA-N 465.521 5.319 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2 9234542 INQSNHYMPYSUPE-SFHVURJKSA-N 469.998 5.098 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(C)c2)cc1Cl 9237188 MILJLMLPVTWIML-VXKWHMMOSA-N 492.004 5.313 0 40 JKAB CCCCCn1c(-c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cs/c1=N\c1ccccc1 9280862 BKUIWLCDDUIDQA-CXHYQRQNSA-N 499.702 5.437 0 40 JKAB CCCSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 9369065 HYSLOLNIICTQRW-UHFFFAOYSA-N 465.406 5.080 0 40 JKAB Cc1cc(=O)c(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)nn1-c1cccc(C(F)(F)F)c1 9465619 RWTLZNSORQWFDB-MRXNPFEDSA-N 498.530 5.189 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)c1oc2ccccc2c1NC(=O)c1c(F)cccc1Cl 9518515 CAEQUHDKRNKRGQ-UHFFFAOYSA-N 466.852 5.501 0 40 JKAB COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S1 9597357 GICCECBKNHBBSX-UKILVPOCSA-N 498.608 5.182 0 40 JKAB Cc1csc(SCc2c(C(=O)Nc3cccc(C(=O)NC4CC4)c3)oc3ccccc23)n1 9619471 RKYXTLWQSOAWFB-UHFFFAOYSA-N 463.584 5.635 0 40 JKAB CC[C@@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)Nc4ccc(NC(C)=O)cc4)n3C)cc2C1 9669817 PBPADGKWIMKKPT-GOEBONIOSA-N 483.663 5.136 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1 9750046 HLLZAHXDDAUYRX-UHFFFAOYSA-N 479.558 5.431 0 40 JKAB C[C@H](c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)n1-c1ccc(F)cc1)N(C)C 9781559 TXKFNEAXPSAEFA-LJQANCHMSA-N 481.641 5.487 0 40 JKAB Cc1ccc(Nc2nc(NCC(=O)Nc3ccc(F)cc3)nc(Nc3ccc(C)cc3C)n2)c(C)c1 10059934 LKHBDBMXWAVHIJ-UHFFFAOYSA-N 485.567 5.782 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc2C)cc1 10112028 FWSJCHVIRODFIH-HXUWFJFHSA-N 464.631 5.893 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 10119222 JWRFPKKVHRVPDD-UHFFFAOYSA-N 472.850 6.109 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cs1 11444373 AQKZWDMKSNNJBH-UHFFFAOYSA-N 485.924 5.941 0 40 JKAB Cc1cc(C)c(C2=NON3N(C(=O)c4ccc(-c5ccccc5)cc4)c4ccccc4N23)c(C)c1 11617072 CKCZMEZRDPJPQS-UHFFFAOYSA-N 460.537 6.185 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 12193761 HUGVGHWDQKWRFI-XDFJSJKPSA-N 476.620 8.041 0 40 JKAB COc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1OC 12321037 WFOVCGSBMGTVGH-OFVILXPXSA-N 469.368 6.561 0 40 JKAB CC[C@@H]1c2ccsc2CCN1C(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(C)cc2)c1 12525924 MKWJRMCJBJQFAN-HXUWFJFHSA-N 470.616 5.016 0 40 JKAB Nc1nc(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)nc(Nc2ccccc2)n1 12554073 GDTOVGVQJMNEIU-UHFFFAOYSA-N 479.013 5.517 0 40 JKAB FC(F)Oc1ccccc1/C=C1\CCCC2=C1Nc1ncnn1[C@H]2c1ccccc1OC(F)F 12561594 MRZVVBDVUPJFGQ-NKSQBSFPSA-N 472.442 6.017 0 40 JKAB C[C@@H](OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(F)c(F)c1F 12568332 OJQZPXJDRJNUBJ-CQSZACIVSA-N 479.539 5.908 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)cc1 12637690 ZLORMNGTLBIGAT-UHFFFAOYSA-N 477.413 6.194 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccccc2Cl)cc1 12650005 UYOKNWBKMDHDNS-UHFFFAOYSA-N 479.005 5.395 0 40 JKAB COc1ccc([C@@H]2CCCN2C(=O)c2cc(OC)c(OC)cc2NC(=O)C2CCCCC2)c(OC)c1 12752142 HWUXBJFRXHMFBS-QHCPKHFHSA-N 496.604 5.217 0 40 JKAB COCc1c(C(=O)OCC(=O)N2CC[C@H](C)Sc3ccccc32)sc2cccc(F)c12 12908161 UYNBBFKDBNGOHA-AWEZNQCLSA-N 459.564 5.261 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1ccc(-n2nc3c(c2-c2cccc(C(F)(F)F)c2)CCC3)cc1 12956780 BCSFCPDOOPKYBV-UHFFFAOYSA-N 495.932 6.630 0 40 JKAB COc1ccc2cc([C@@H](C)C(=O)Nc3ccnn3Cc3ccc(Cl)cc3Cl)ccc2c1 12978045 CRLJBVJQKCTLGG-OAHLLOKOSA-N 454.357 6.142 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H](Sc1nnc(Cc2ccccc2)o1)c1ccccc1 12996649 WAGIYCDJSBRYKL-NRFANRHFSA-N 470.381 6.439 0 40 JKAB CCOc1cc(/C=C(/C(=O)NCc2ccccc2)c2nc3ccccc3[nH]2)cc(Cl)c1OC 13097793 SRTLZTBLKYOUDY-CPNJWEJPSA-N 461.949 5.481 0 40 JKAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCCc3ccccc32)cc1OC 13098260 PZZTXQNELJFBBP-UHFFFAOYSA-N 453.542 5.209 0 40 JKAB O=C(CSc1nc2ccccc2o1)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 13098483 LOPZBVIOTQFJQB-IBGZPJMESA-N 495.944 5.087 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)[C@@H](OCCN(CCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1)C2 13361803 AXZICIMCOMXMTE-YGZVCBRSSA-N 478.637 5.574 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1 13497350 LKUWYRHSHRLYEW-DEOSSOPVSA-N 466.603 5.491 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1Cl 13497731 HFRQJPFYMMTLKL-AREMUKBSSA-N 497.060 5.782 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)c(F)c2)cc1 13498040 SUCDJBBLQMBNFZ-SANMLTNESA-N 480.605 5.580 0 40 JKAB Cc1cc2cc(CN(C3CCCC3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2cc1C 13498971 IWENFZMNWVGMLD-NDEPHWFRSA-N 498.675 5.516 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCC3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 13499098 AULSQPOCGFMSMJ-MUUNZHRXSA-N 498.675 5.516 0 40 JKAB O=C(Nc1ccccc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1 13512603 UVHSYCUGEOSZOV-FOWTUZBSSA-N 490.151 5.214 0 40 JKAB COc1ccccc1NC(=O)c1cc2cc(N(Cc3ccc(C)cc3)S(C)(=O)=O)ccc2s1 13584211 VXXXVJBSKCJDCD-UHFFFAOYSA-N 480.611 5.437 0 40 JKAB O=C(CSCc1ccc(Cl)cc1Cl)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1 13895475 JSAPACGCLJWSBK-UHFFFAOYSA-N 489.380 5.816 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(CC)ccc4o3)c(O)c2)cc1 14275075 VIBYXMUUAGMTAG-UHFFFAOYSA-N 475.570 5.678 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)ccc1NC(=O)c1cccs1 14276043 KJJCOPJLJQEJHD-UHFFFAOYSA-N 483.615 5.171 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 14401011 DLXUPUFYFYEQCU-UHFFFAOYSA-N 479.385 5.592 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCCCn1ccc2ccccc21 14701750 OSTBDVXBDAGSBM-XMMPIXPASA-N 459.977 5.362 0 40 JKAB CSCC[C@@H](NC(=O)c1cc2c(C)nn(-c3ccccc3Cl)c2s1)c1nnc2ccccn12 15554647 MVWUVOBSILHHSI-QGZVFWFLSA-N 497.049 5.316 0 40 JKAB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1OC 16042947 QJLPXAZWQNVILW-PMHAZMPVSA-N 463.618 5.735 0 40 JKAB biogenic Cc1ccc(-c2onc(C(=O)c3cccc4ccccc34)c2S(=O)(=O)c2ccccc2)cc1 16311030 WHWBHCMEYSDUJY-UHFFFAOYSA-N 453.519 5.867 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)c1 16713440 HRFAGIWEINMJQN-UHFFFAOYSA-N 453.589 5.064 0 40 JKAB Cc1ccccc1CSc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16757981 YYXJCOWTNSLBCT-UHFFFAOYSA-N 486.438 7.451 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 16827544 BVXXXVVNUISMBQ-MRXNPFEDSA-N 492.988 5.744 0 40 JKAB C[C@@H](NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 20011768 DPRZGKCVBRCFFD-MRXNPFEDSA-N 495.403 5.201 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20039637 BKXCIRMAYCMQFF-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB O=c1c2c3c(sc2nc(SCc2c(Cl)cccc2Cl)n1Cc1ccncc1)CCCC3 20428987 SUWIOAHCWGGUQK-UHFFFAOYSA-N 488.465 6.379 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC 20482123 JPMGHIPNQWMFKU-SFHVURJKSA-N 477.626 6.352 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20482739 BKCKCGGPMJUKSZ-IBGZPJMESA-N 487.021 5.120 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4F)cc3s2)c(C)c1 20895039 GRBPOWMMUBXWIH-UHFFFAOYSA-N 495.601 5.801 0 40 JKAB Cc1ccc(-c2c(C(F)(F)F)nn3c(N4CCN(C5CCCCC5)CC4)cc(C)nc23)cc1 21799349 GBOUXHNDLIIRSL-UHFFFAOYSA-N 457.544 5.487 0 40 JKAB Cc1ccccc1NC(=O)[C@H](C)SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12 21937416 JPIAXEIRIAZYIW-JTSKRJEESA-N 454.555 5.087 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)Cc2ccc(Cl)cc2)cc1 22713147 RSYHWHLRPZFNME-UHFFFAOYSA-N 476.787 6.599 0 40 JKAB NC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCN(Cc1ccccc1)C2 23153830 HYTXWRGHYAOSNJ-UHFFFAOYSA-N 482.030 5.526 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)N1CCC(C)CC1 26118327 LTQQHPHUWSUCSB-UHFFFAOYSA-N 472.554 5.100 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 26124231 WPZCQUTVWPWZHC-UHFFFAOYSA-N 463.324 6.548 0 40 JKAB CCOC(=O)Nc1s/c(=N\c2ccc(OC)cc2)n(-c2ccc(OC)cc2)c1-c1ccccc1 27061765 KQOHPFRMKNHLBA-RFBIWTDZSA-N 475.570 6.024 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 27525927 KZCBSFFGRHEGPQ-UHFFFAOYSA-N 469.488 5.444 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)N(Cc2ccc(Br)o2)c2ccccn2)cc(C)c1Cl 28286847 YRJQDPZDBRWXHV-HNNXBMFYSA-N 463.759 5.708 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(OCCSc2ccccc2)cc1 30750878 VPEUFTJMMFPOQV-UHFFFAOYSA-N 460.599 5.736 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 30937907 DLJXPPOQFRUZSS-SFHVURJKSA-N 471.453 6.995 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)ncc1Br 32647227 RZJMORFAWLNMJI-UHFFFAOYSA-N 459.649 6.337 0 40 JKAB CCN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(-c2noc(C3CCCCC3)n2)c1 33013498 YLDUKFAVCLVQHF-UHFFFAOYSA-N 485.606 5.012 0 40 JKAB Cc1ccc2nc(COc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(=O)n2c1 33068202 FASUQQHSRHXZSF-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)cc(C)c2c1 33087754 AMBZVLPIOYXLDG-UHFFFAOYSA-N 496.029 5.097 0 40 JKAB Cc1ccc(C)c(NC(=O)Cn2cnc3c(sc4nc(-c5ccc(C)c(C)c5)ccc43)c2=O)c1 33284004 RCDSOELZHVKQDM-UHFFFAOYSA-N 468.582 5.546 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)c1 33367098 MNUBNPMYLPDFQX-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)cc1 33473122 YPDVPDLZWSQXQD-NUFQYCSTSA-N 460.668 7.544 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 33546731 CPAPEPXHVBBRAY-SANMLTNESA-N 471.534 5.268 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(Cl)c1C)C(c1ccc(C)cc1)=N2 35372836 ULOIMCBMJUORIR-UHFFFAOYSA-N 469.054 5.342 0 40 JKAB Cc1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c(C)c1 35399763 FLOJIGBXMQXIDF-UHFFFAOYSA-N 470.960 5.308 0 40 JKAB CC1=C[C@@H](CNCc2ccncc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 35442684 XRBMWRUUIICHDK-GNKBHMEESA-N 459.638 5.385 0 40 JKAB biogenic,in-vitro COc1ccccc1NC1=NC(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S1 35645104 FBQNQNJAPLRRBW-HYARGMPZSA-N 450.947 6.010 0 40 JKAB Cc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(F)cc45)ccc32)c1-c1ccc(F)cc1 40396985 JRPHLCFUDJPYSJ-UHFFFAOYSA-N 455.468 5.022 0 40 JKAB COc1ccccc1CN1C(=O)C(O)=C(c2ccc(C)cc2)[C@@H]1c1ccccc1Br 40485359 ADWUDWHVGPFOAA-QHCPKHFHSA-N 464.359 5.819 0 40 JKAB CCc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1 41156213 QWJMZNAYLNNWPH-QFIPXVFZSA-N 497.064 5.768 0 40 JKAB O=c1c2cc(-c3cccc4ccccc34)nn2ccn1Cc1nc(-c2cccc(Br)c2)no1 44166950 KCGROWQIYPZSOP-UHFFFAOYSA-N 498.340 5.177 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1Cl 44901942 JOGCBYIPOIBIIB-UHFFFAOYSA-N 472.994 5.699 0 40 JKAB O=C(CSc1nccn2nc(-c3cccc4ccccc34)cc12)NCc1ccccc1Cl 46005325 OLHVNEGNMCOMQE-UHFFFAOYSA-N 458.974 5.611 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)no2)cc1 46086627 ZDHSLDGVOQXZFK-UHFFFAOYSA-N 453.498 6.581 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccc4nsnc4c3)c2)cc1 57313933 WZBJQLNYMNTJDY-UHFFFAOYSA-N 489.626 5.368 0 40 JKAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2cccs2)cc1)c1ccc(Cl)cc1 67206537 LWJVYASCJMJVFF-UHFFFAOYSA-N 468.003 5.492 0 40 JKAB O=C1CCCN1c1ccc(CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1 67259901 QQBPZPRJZWEFIY-UHFFFAOYSA-N 465.575 5.065 0 40 JKAB Cc1cccc(C)c1-n1nnnc1SCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 73667030 HKSMRYPPROBNFB-UHFFFAOYSA-N 452.624 5.555 0 40 JKAB COC(=O)C[C@H](c1ccc(Cl)cc1)c1oc(CSc2ccc(Cl)cc2)cc(=O)c1O 96335900 KKKDIAYQJAKRGM-GOSISDBHSA-N 465.354 5.640 0 40 JKAB C[C@@H](C(=O)Nc1ccc(I)cc1F)c1cccc(C(=O)c2ccccc2)c1 98073109 MXPWWVZFFFBOGM-CQSZACIVSA-N 473.285 5.404 0 40 JKAB O=S(=O)(N=[S@](=O)(c1ccccc1)[C@@H](F)c1ccc(Br)cc1)c1ccccc1 100258984 GXZXKVBTTPNYCL-BCHFMIIMSA-N 468.369 5.333 0 40 JKAB COc1ccc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc3c(c2)OCO3)cc1OC 101332123 AFYPRHNFNHHUHJ-UHFFFAOYSA-N 479.872 5.112 0 40 JKAB COc1ccc(N2C(=O)/C(=C\Nc3ccccc3N3CCCCC3)c3ccccc3C2=O)cc1OC 101477611 UPAXMFKIXAVORH-NMWGTECJSA-N 483.568 5.334 0 40 JKAB CC(=O)OC/C=C(/C)C[C@H](/C=C(C)\C=C\C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1 104196102 SZFVBHITSFXTKL-SWJBUNRRSA-N 470.675 6.758 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1OCC 106701480 ILZHKFARNGSVEY-JAIQZWGSSA-N 466.386 6.417 0 40 JKAB O=C(Nc1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1)c1ccco1 108974957 URYRLAYTBICPFC-UHFFFAOYSA-N 490.393 6.180 0 40 JKAB Cc1cccc2c(C(=O)Nc3ccc(C(=O)N4CCCCCC4)cc3)cc(-c3ccccc3)nc12 138629691 XPEBKWRQLGYDIJ-UHFFFAOYSA-N 463.581 6.479 0 40 JKAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 216313342 AFAFNLJSPKDMRE-UHFFFAOYSA-N 478.614 5.253 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)C)cc1 222532669 GZCXOUPXZVZJNM-MHZLTWQESA-N 460.593 5.268 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 222736149 NHIVJMKUEPRUQU-SANMLTNESA-N 481.011 5.434 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 222840613 ZUIGBFMASCFCIQ-OAQYLSRUSA-N 464.631 5.323 0 40 JKAB CC[C@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223107928 BXMHMSFYZRGLLP-QHCPKHFHSA-N 463.043 5.033 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)C 223254159 LGRSQJXVHNCKHB-RTBURBONSA-N 489.454 5.283 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 223267303 DFQIQEVNTJBJNU-MHZLTWQESA-N 474.670 5.313 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 223301826 WJZIUWFUGZDVEY-SANMLTNESA-N 479.020 5.112 0 40 JKAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223319840 OVPKESZNAOAHAP-MHZLTWQESA-N 479.020 5.795 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 223373500 BKOSYTJVXADLHJ-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223412086 UFHPFKIGXXHPKQ-KAYWLYCHSA-N 483.641 5.125 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)c2)cc1 223462834 TWRQIHXKTVXBRT-IBGZPJMESA-N 471.022 5.865 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1ccc2c3c(cccc13)CC2)S(=O)(=O)c1ccccc1 223510202 ITDCSZOWQCOPNB-UHFFFAOYSA-N 486.593 5.089 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2)cc1 223772110 IDTBSOGCFHXTIH-IZZNHLLZSA-N 470.598 5.457 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1Cl 224172287 FNNDTYMSPWDRSQ-UHFFFAOYSA-N 477.048 5.912 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 224192599 RGGZBCHMTWOVIZ-RUZDIDTESA-N 463.021 5.437 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 224329150 LZERPBGNQCLHCM-VWLOTQADSA-N 466.984 5.188 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224408263 UHHXBGZAEAHMFH-LJQANCHMSA-N 491.503 6.413 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(C)c1 224494934 XQXVOHBOKMUVMI-AREMUKBSSA-N 497.466 6.011 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)c1cccc2ccccc12 224684191 IJSHOPRTFJFLPL-UHFFFAOYSA-N 493.028 5.432 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224809535 RABGNTIBQRKRJJ-NDEPHWFRSA-N 456.630 5.401 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 224979767 IHGZAMSKDWDMNM-HSZRJFAPSA-N 466.691 5.445 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)cc1 225152738 UYQAWIXBBRCPGG-HXUWFJFHSA-N 456.627 5.483 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)N[C@H](C)CC)cc1 225272419 GXVOICJFBSAEOH-SJORKVTESA-N 465.421 5.267 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225302867 OAHSMMBRIPSAFR-OAQYLSRUSA-N 495.447 5.277 0 40 JKAB COc1cccc(Cn2c(SCc3nc(-c4ccc(Cl)cc4)no3)nc3ccccc3c2=O)c1 225538098 PFSLECQJSCKXLF-UHFFFAOYSA-N 490.972 5.449 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 225566746 MTIGBPFRNFBJPC-AREMUKBSSA-N 460.643 5.004 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 225612145 FEMHJEKHEDMAFN-CVDCTZTESA-N 459.030 5.564 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225618269 HFQDNWFWCHIXMA-RUZDIDTESA-N 493.047 5.402 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)c1 225626728 COLWPBJVDFNURX-SFHVURJKSA-N 465.421 5.239 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 225631990 UISTUYYMFTVTIF-NTKDMRAZSA-N 467.009 5.594 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 225695940 LRZWXERMJRRUPL-KKSFZXQISA-N 451.394 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 225696050 ZEVXQIBRHXWBQB-UWJYYQICSA-N 465.421 5.403 0 40 JKAB Cc1ccc(-c2ccc(C(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)c(Br)c1 226363277 LXAMRHKAPBZPAF-UHFFFAOYSA-N 496.813 8.114 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1 252484458 FWXNUJDRLGQKNZ-UHFFFAOYSA-N 464.978 5.419 0 40 JKAB Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)c3ccnc(Oc4ccccc4F)c3)n2)c1 257223693 DYNSASFWJLXLQC-RUZDIDTESA-N 468.532 5.680 0 40 JKAB Cc1ccc(Oc2cccc([C@H]3CCCN(C(=O)c4cccc(CN5CCCC5=O)c4)C3)n2)cc1 257307789 TUDMJQDFEJHNSF-DEOSSOPVSA-N 469.585 5.325 0 40 JKAB Cc1nc(-c2ccccc2F)sc1C(=O)N1CCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257321781 WDFGYSZXXXQADX-OAQYLSRUSA-N 465.525 5.953 0 40 JKAB O=C(COc1ccc(Cl)cc1[C@H]1SCC(=O)N1c1ccc(Cl)cc1)Nc1ccccc1 408556913 KVUVFIBSTPYQMW-HSZRJFAPSA-N 473.381 5.790 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(C)c2C)c(C)c1 408583163 ZDURSGQXQMROGF-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB C[C@H](Oc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1)C(=O)NC1CCCCC1 408593982 RCQWHXMBVQGYCO-AWEZNQCLSA-N 471.406 5.010 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(=O)(=O)c2ccccc2)cc1 408616451 GLTIEXYFHNHUFM-UHFFFAOYSA-N 486.593 5.875 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cc(C)cc(C)c3)cc2)cc1 408643577 BVGDVRLVLQOGGT-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408694163 DCJDXCVMSXOIPY-OAQYLSRUSA-N 479.385 5.590 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cc(Cl)ccc3C)n2)cc1Cl 408699406 UBNXPNZAAWOEGH-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21 408918230 HULKQMKAOGCEQA-LQDNNDEMSA-N 478.773 5.552 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccccc1Cl 409008448 YRWWSBWLJKHFRL-JLPGSUDCSA-N 479.985 6.207 0 40 JKAB COc1ccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1 409096136 JKOCSJRYEFUPCV-UHFFFAOYSA-N 472.397 6.421 0 40 JKAB COc1cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccc(C)cc1 409116585 PTJUSLYPRBPMCS-AREMUKBSSA-N 499.563 5.648 0 40 JKAB CCCc1sc2nc(SCCc3ccccc3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409117282 MTPAXXFWFFVFQU-UHFFFAOYSA-N 450.629 6.052 0 40 JKAB O=C(O)CN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 409134793 QDAIZYBMTXCMDS-CNHKJKLMSA-N 461.326 5.117 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 409148540 ZFWMUUADRYKSKR-NDEPHWFRSA-N 452.579 5.909 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)c(Br)cc1OCc1cccc2ccccc12 409166922 HKWYGIADZNULRC-CIAFOILYSA-N 495.373 5.493 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(Cl)cc1Cl 409204180 CVLSYZUJIZHHHG-UHFFFAOYSA-N 455.407 5.176 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3ccccc3OCc3ccc(Cl)c(Cl)c3)C2=O)c1 409223965 GWUVFGNRVBMWKA-LPYMAVHISA-N 467.352 5.974 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1 409242944 PVWDUGGWEPFUFQ-HYARGMPZSA-N 477.358 5.429 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(CSCc2ccc(Cl)cc2Cl)n1C 409360158 LXANWZUZQHAISN-UHFFFAOYSA-N 481.474 5.849 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(F)cc2)n(Cc2ccccc2OC)n1 585263443 MUNSECGTQIJEPR-UHFFFAOYSA-N 488.559 6.219 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2cccc(Cl)c2)O3)cc1 585266397 ZELBQOGOGJRSGA-MHZLTWQESA-N 463.961 5.312 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)cc1 648238 YXMBHMVJOOOJPO-UHFFFAOYSA-N 464.978 5.539 0 40 JKAB COc1ccc(CCNC(=O)c2sc3nc4c(cc3c2N)C[C@@H](C(C)(C)C)CC4)cc1OC 691700 HGCUWWGJENIKSY-KRWDZBQOSA-N 467.635 5.019 0 40 JKAB O=C(CN(C(=O)c1ccccc1)C1CCCCC1)Nc1cccc(NC(=O)c2ccc(Cl)cc2)c1 860570 KHDRZUNIZZMQGM-UHFFFAOYSA-N 490.003 6.006 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2C[C@@H]2CCCO2)cc1 915581 WGJUTTXAUCSTGX-FQEVSTJZSA-N 486.041 5.070 0 40 JKAB CC(C)(C)[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(F)cc4)c4ccccc43)c2C1 944109 UIYFXKHSPNNSHV-INIZCTEOSA-N 451.563 6.677 0 40 JKAB COc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(=O)c4ccccc4Br)ccc32)cc1 1244108 XMVCOJYZNVWVCY-UHFFFAOYSA-N 478.342 6.132 0 40 JKAB biogenic Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCCC3)C3CCCC3)cc12 1339734 BGELLPPJZSIOFJ-UHFFFAOYSA-N 464.635 5.229 0 40 JKAB COc1cc(-c2nnc(N(CC(C)C)C(=O)c3cccc(Cl)c3)s2)cc(OC)c1OC 1356591 YUOMWNVKBGVPKF-UHFFFAOYSA-N 461.971 5.187 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374169 RHUMXIPHINRCLJ-MHZLTWQESA-N 478.600 5.025 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1655920 FXERUYOZEADHMT-UHFFFAOYSA-N 488.796 8.525 0 40 JKAB CCc1ccc(Oc2coc3cc(OC(=O)c4ccccc4Br)ccc3c2=O)cc1 1775192 ZOBPTEOCCNMGKM-UHFFFAOYSA-N 465.299 6.129 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)Oc1cccc(Br)c1 1783222 UGMYTKRASRHMLK-CQSZACIVSA-N 474.376 5.760 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(I)cc1F 1852430 CQTQTVGYRNZAPW-GORDUTHDSA-N 466.077 5.398 0 40 JKAB CCCCc1ccc(-c2c(C)sc(NC(=O)[C@@H](C)Oc3ccccc3)c2C(=O)OC)cc1 2107994 YWTXDIABOUINEI-QGZVFWFLSA-N 451.588 6.259 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)C2=NC3=C(CCc4ccccc43)[C@@H](c3cccc(OC)c3)N12 2181257 MUVJKBNZRAKFTJ-AREMUKBSSA-N 478.552 5.162 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1 2200502 PJKVLLURLFMXPJ-UHFFFAOYSA-N 489.384 5.536 0 40 JKAB Cc1ccc(NC(=O)N[C@H](CC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)cc1 2272038 RWFQUDMRZKVAPF-MRXNPFEDSA-N 468.595 6.435 0 40 JKAB C[C@H](C(=O)N[C@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 2360791 XJXSZQGJYWPFMH-LYZGTLIUSA-N 474.560 5.438 0 40 JKAB Cc1ccc(COc2ccc3c(=O)c(Oc4ccccc4Br)c(C)oc3c2)cc1 2420015 RTPYFRYBCDYGQA-UHFFFAOYSA-N 451.316 6.544 0 40 JKAB biogenic COc1ccc(-n2c(SCc3cccc(Br)c3)nnc2-c2cccc(OC)c2)cc1 2450111 QUYJHCDFXHHJBS-UHFFFAOYSA-N 482.403 6.006 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1c(C)cc(C)cc1C 2618737 PVGJOSKXELKDOD-UHFFFAOYSA-N 468.673 6.100 0 40 JKAB O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 2636587 NBDDRWHLCKCDBF-UHFFFAOYSA-N 487.499 5.672 0 40 JKAB COc1cccc(N(C(=O)Cc2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3s2)c1 2639631 AUGUSRPXJGFXQA-UHFFFAOYSA-N 464.543 5.238 0 40 JKAB CC(C)[C@@H](C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1 2650996 YBHQISUAZPSWAE-QGZVFWFLSA-N 471.070 6.138 0 40 JKAB Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(C)cc2Br)c(Br)c1 2656145 QTSGSWSCRGLSEI-UHFFFAOYSA-N 486.229 5.139 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cc(C)cc(C)c4)n2)Cc2cccc(C)c2O3)cc1 2693925 OUCNBCONCIOMJG-UHFFFAOYSA-N 481.621 6.805 0 40 JKAB Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)c1C 2714624 YCCDQHVVKIVPSR-UHFFFAOYSA-N 494.042 6.684 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)C1 2715079 BPZAMYINPAWOPS-QZTJIDSGSA-N 461.407 6.332 0 40 JKAB CCn1cc(NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c(C(=O)NCC(C)C)n1 2805253 SGZCUUJJBTVCRY-UHFFFAOYSA-N 471.605 5.161 0 40 JKAB CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2cccc(C)c2)cc1 3006719 NSJNTUYNVGDTOG-VWLOTQADSA-N 460.574 5.785 0 40 JKAB CCCOP(=O)(OCCC)[C@H](Nc1cc(Cl)cc(Cl)c1)c1ccc(Br)cc1 3082310 BEYVGFRSCNOYHB-IBGZPJMESA-N 495.181 7.913 0 40 JKAB CCOc1ccc2nc(NC(=O)/C(=C/c3ccc(F)cc3)c3ccc(-c4ccccc4)cc3)sc2c1 3238140 ULNMSNKJNQLSDB-NLRVBDNBSA-N 494.591 7.680 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)Nc1ccc2ccccc2c1 3263780 MQCIBJFSNQCDBJ-UHFFFAOYSA-N 484.650 6.057 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 3289001 LEANAACEYPTDSA-UHFFFAOYSA-N 457.570 6.268 0 40 JKAB COc1ccccc1[C@H]1c2c(C)nn(-c3ccccc3)c2N=C2N(Cc3ccccc3)c3ccccc3N21 3289878 BKRXYZPPEGPKKI-PMERELPUSA-N 497.602 6.807 0 40 JKAB COc1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 3307973 OULSIHHTRUOOAW-CXUHLZMHSA-N 474.358 5.962 0 40 JKAB C[C@H](Sc1cc(Cl)ccc1Cl)C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F 3368548 QGEVUIZMTKAPCR-NSHDSACASA-N 465.324 5.590 0 40 JKAB COc1cccc(-c2nc(CC(=O)O[C@H](C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)cs2)c1 3372679 VTCHBZBFYNPWGL-SANMLTNESA-N 486.593 5.901 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)CCc1nc2ccccc2s1)c1ccccc1 3379181 VDCLYLWPTJZSBO-RUZDIDTESA-N 460.555 5.469 0 40 JKAB O=c1c2ccccc2c(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)nn1Cc1ccccc1 3407765 NJOYBMUGQKATHO-UHFFFAOYSA-N 456.505 5.829 0 40 JKAB Cc1ccc(-c2csc(NC(=O)[C@@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)n2)cc1C 3447034 VZUHOQANHVOSIX-OAHLLOKOSA-N 484.672 5.602 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4ccc(C)cc4)ncnc32)cc1 3658775 JBUJVXMBAIRDBU-UHFFFAOYSA-N 451.595 7.087 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1 4121917 YQAXEAJUQBWAEI-UHFFFAOYSA-N 469.994 5.015 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)C(CCCOc2ccccc2)CCCOc2ccccc2)cc1 4783215 CEWSXHKWHCTDEY-UHFFFAOYSA-N 467.631 5.703 0 40 JKAB CCCCCC[C@H](CCCCCCCCCCC(=O)OC[C@@H](CC)CCCC)OC(=O)CC 4897248 VDAATONTZBOSBI-RRPNLBNLSA-N 468.763 8.939 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C)CC[C@@]23C)C1(C)C 5731934 UMRPOGLIBDXFNK-UEPNYOGASA-N 468.766 8.740 0 40 JKAB COc1ccc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1OC 6074457 LSDBCAXDBSVVFG-HSZRJFAPSA-N 484.980 5.249 0 40 JKAB Cc1cc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c2ccccc2n1 6182674 DUPWWQXZUMCRRI-UHFFFAOYSA-N 495.988 5.039 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc2c(c1)OCCO2 8386110 GDGGKFUWMBPXOD-UHFFFAOYSA-N 481.533 5.546 0 40 JKAB CCOc1ccccc1NC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCCC2 8426542 XYFICPGRAUMLQC-UHFFFAOYSA-N 492.685 6.823 0 40 JKAB O=C(CCc1ccccc1)Oc1c(Br)cc(Br)cc1Br 8426900 YYRRMUOWEUSAGZ-UHFFFAOYSA-N 462.963 5.512 0 40 JKAB COc1ccc(C(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@@H]3[C@@H]2c2ccc(Cl)cc2)cc1 8444216 QFMUQNCPIUHLDZ-ZGZPZSEKSA-N 491.418 7.439 0 40 JKAB COc1ccc(OC)c(-c2nc(NC(=O)CCC(=O)c3ccc4cc(C)ccc4c3)sc2C)c1 8452662 GLFZXSAEMLFLHF-UHFFFAOYSA-N 474.582 6.199 0 40 JKAB Cc1cccc(N2C(=O)CS[C@@]23C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc23)c1 8595061 MYZVROOJSXSYTK-DEOSSOPVSA-N 468.500 5.493 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(Cl)cc2)cc1 8715778 OTBBPZXTQQRSOR-RUZDIDTESA-N 471.944 5.965 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2c(-c3cc(=O)oc4cc5c(cc34)CCC5)oc3ccccc23)c1 8764480 WFMIHRGLSBUVQE-UHFFFAOYSA-N 481.504 5.964 0 40 JKAB biogenic COc1ccccc1[C@H]1CN2C(=O)N(c3ccc(F)cc3F)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789012 QHKQOSLGAHJBTB-CLYVBNDRSA-N 473.479 5.284 0 40 JKAB biogenic CCN(CC)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 8833309 XEZACPXYGFWXOL-ZRDIBKRKSA-N 488.440 6.626 0 40 JKAB O=S(=O)(c1cccc(-c2nnc(SC/C=C/c3ccccc3)o2)c1)N1CCCCCC1 8843960 OQCWNPGTGBHRAQ-FMIVXFBMSA-N 455.605 5.107 0 40 JKAB C[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C 8877654 WCGUUGGRBIKTOS-SWZUJLJSSA-N 456.711 7.090 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)ccc1OCc1ccccc1C 8989964 PZNVVXUHAXAAFM-NHDPSOOVSA-N 468.336 6.234 0 40 JKAB CCOc1cc(/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccccc1 9015778 QNHFJLHYLONUDG-RWSAHWFZSA-N 468.597 5.692 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 9120717 PUORZDRAEFEFCM-VWLOTQADSA-N 482.609 6.174 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 9157957 YJDAFHVTONBTDF-RDPSFJRHSA-N 479.330 5.429 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)Nc3cccc(Cl)c3)C3CCCCC3)n2)cc1OC 9190824 HBSUNFNDPRMEMD-UHFFFAOYSA-N 470.957 5.774 0 40 JKAB COc1cc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3ccc(C)c(C)c3)c2cc1OC 9225169 ISONLUDROQTGPN-UHFFFAOYSA-N 485.584 5.195 0 40 JKAB CSc1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 9235656 TZLHGLCETMOKDG-JOCHJYFZSA-N 462.958 5.617 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 9237163 BERRCEHKNGIRRN-LEWJYISDSA-N 479.968 5.444 0 40 JKAB O=C(Nc1cccc(Cl)c1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238348 JHWBULBPDIAAFG-UXHICEINSA-N 465.941 5.135 0 40 JKAB COc1ccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2ccc(Cl)cc2)cc1 9308259 DFUIMKBIXRNTKE-UHFFFAOYSA-N 486.822 6.651 0 40 JKAB Cc1ccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2ccc(Cl)cc2)cc1 9309493 CTSVLAOBVKHVSA-UHFFFAOYSA-N 470.823 6.951 0 40 JKAB CCOc1ccc(-c2cc(OC(=O)c3oc4ccc(C)cc4c3C)cc3sc(=O)oc23)cc1 9430760 USYKCZSBZJGWDC-UHFFFAOYSA-N 460.507 6.502 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)cc2Cl)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 9461782 VRDMXQGXIZOATP-UHFFFAOYSA-N 490.415 7.772 0 40 JKAB COc1ccccc1[C@@H](Nc1ccccc1)[P@@](=O)(OC1CCCCC1)c1ccc(N(C)C)cc1 9464065 SFKXHFRFVOIZQP-GVYVVWIYSA-N 478.573 6.825 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)OCc3nnc(-c4ccccc4)o3)cc12 9465738 TYSRBMYBJQJSRA-UHFFFAOYSA-N 450.907 5.456 0 40 JKAB CCOc1cc(N[C@H](C)C(=O)c2c[nH]c3ccccc23)c(OCC)cc1NC(=O)c1ccccc1 9469543 KAIHCAZGSGFGGP-GOSISDBHSA-N 471.557 5.901 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1 9512841 FWEOYBLQEZFTPE-INIZCTEOSA-N 478.643 5.433 0 40 JKAB COc1ccc(Cl)cc1N[C@@H](c1nnc(-c2cccc(F)c2)o1)c1ccc(F)cc1Cl 9606625 QYEREVIBEKBFCY-HXUWFJFHSA-N 462.283 6.532 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)c1ccc(Br)s1 9607115 MNOQPHWTDDWVHR-AWEZNQCLSA-N 482.400 5.062 0 40 JKAB O=S(=O)(N[C@@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1 9607390 RSMNDRKKRVZGSG-IBGZPJMESA-N 460.342 5.111 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccccc2SC[C@@H]2CCCO2)cc1 9666095 YOFMJSQINFRVOT-FQEVSTJZSA-N 462.571 5.471 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc(I)cc2Cl)c(Br)c1 9678727 PEQVJJZJPREDSR-UHFFFAOYSA-N 494.554 5.341 0 40 JKAB CCOC(=O)C1(c2ccccc2)CCN(C(=O)c2[nH]c3ccc(OCc4ccccc4)cc3c2C)CC1 9971199 HVDDVQPOFDAEDB-UHFFFAOYSA-N 496.607 5.792 0 40 JKAB COCCn1c(SCC(=O)N(Cc2ccccc2)[C@H](C)C2CC2)nnc1-c1ccc(Cl)cc1 10028843 QNJGORFKDWFFCV-GOSISDBHSA-N 485.053 5.164 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3)nc2c1 10119725 KURBUJGGBRBRML-UHFFFAOYSA-N 481.346 6.089 0 40 JKAB CCOc1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 10294653 BDLFRTJWGGUSRY-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 10445094 HITIBOMSRRVLNR-HHHXNRCGSA-N 488.609 5.241 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nc3ccccc3o2)c(Br)c1 10963909 WZTKUSNVYWKJFK-UHFFFAOYSA-N 456.159 5.392 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)cc3)sc2c1 12496409 KYCCKDVDROMQBW-UHFFFAOYSA-N 493.657 6.917 0 40 JKAB COc1ccc2nc(NC(=O)c3cc4c(C)nn(Cc5ccccc5Cl)c4s3)sc2c1 12569436 RMLHIFHZEVCZCI-UHFFFAOYSA-N 468.991 5.979 0 40 JKAB CCC(=O)N(c1nnc(S[C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)s1)C1CC1 12680353 BWOJVQPGFSZRFC-HXUWFJFHSA-N 452.605 5.224 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 12879131 ZUFSOAIVZDTYKY-UHFFFAOYSA-N 451.617 6.072 0 40 JKAB Cc1cc(C)n(-c2ccc(Nc3ccc(NC(=O)c4ccc(Br)cc4)cc3)nn2)n1 13009845 SDOMOIHIGBTOSD-UHFFFAOYSA-N 463.339 5.038 0 40 JKAB C[C@H]1CSC(N(C(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)c2ccc(Cl)cc2)=N1 13018281 KGCIXAGMENDSRE-HJPURHCSSA-N 476.985 5.932 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CN4CCN(c5cccc(Cl)c5)CC4)[nH]c(=O)c23)cc1 13038424 JZISOFQQXLDYNO-UHFFFAOYSA-N 465.022 5.244 0 40 JKAB CCOc1ccccc1OCCCC(=O)N(c1nc2ccccc2s1)c1cccc(Cl)c1C 13040655 JJDBGTVWDFTLGW-UHFFFAOYSA-N 481.017 7.181 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CC(c1ccccc1)c1ccccc1 13095173 ROXPTSYKGQNEAL-UHFFFAOYSA-N 454.492 5.715 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 13101443 AWUDSRYEAYZCEL-UHFFFAOYSA-N 465.015 5.073 0 40 JKAB CC(C)(C)c1ccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1 13128904 DQSSRAKSIKQCKE-UHFFFAOYSA-N 451.591 7.080 0 40 JKAB CC(C)c1ccc(N(C(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)c2nc3ccccc3s2)cc1 13150278 OCYALZUXQNBIKV-VWLOTQADSA-N 489.616 6.678 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494751 UCHGIHICIQIGQD-AREMUKBSSA-N 484.648 5.790 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13498502 BDBALAWIYQCBSP-AREMUKBSSA-N 486.664 5.410 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C(C)=O)cc2)cc1 13502385 ZFNKOKNKHRHZGO-NDEPHWFRSA-N 483.612 5.684 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(OCc2ccccc2Cl)cc1 13687492 UJUJXMXRMXKFEO-UHFFFAOYSA-N 463.702 5.776 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716763 SLBGQBGZDCPNSP-DEOSSOPVSA-N 499.032 5.371 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Br)cc1 14071256 JOHLDWAFAZYQDW-UHFFFAOYSA-N 486.222 5.765 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1cccc(OCc2ccccc2)c1 14274214 OHCHDLWKJROHDQ-UHFFFAOYSA-N 495.629 6.669 0 40 JKAB Cc1nnc2sc(-c3cccc(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)c3)nn12 14279031 YJBCKYFDSQMETL-SOFGYWHQSA-N 496.379 6.380 0 40 JKAB O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)s1)C12CC3CC(CC(C3)C1)C2 14406401 CFFWAZJBBRPTHQ-UHFFFAOYSA-N 490.672 8.299 0 40 JKAB CC(=O)c1sc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)nc1-c1ccccc1 14658207 MUIQGCQZYPWHGW-UHFFFAOYSA-N 455.898 6.021 0 40 JKAB CC1(C)C[C@](C)(c2ccccc2)c2cccc3c2N1C(=O)[C@@]31SCC(=O)N1c1ccc(F)cc1 14671834 RNHLIPJSNDVXNT-IZLXSDGUSA-N 472.585 5.593 0 40 JKAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)Nc2ccc(NC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)cc2)C1 15224913 GYERAPHNMJDEPR-MPPVQRIUSA-N 466.670 6.552 0 40 JKAB CCCCCCOc1ccc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 16050491 OWBCNSNLKVOVAT-UHFFFAOYSA-N 472.698 6.728 0 40 JKAB CN(CCCNC(=S)Nc1ccc(Cl)c(Cl)c1)C(=S)Nc1ccc(Cl)c(Cl)c1 16188534 XSLYSWYEDFDWMK-UHFFFAOYSA-N 496.316 6.306 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(Cl)cc4)c3)nc2c1 16611127 FDDYRGWJQHRFLV-OAHLLOKOSA-N 463.990 6.789 0 40 JKAB CCOc1cc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc(Br)c1OC(C)=O 16688283 YCCWWZAEWFMKPE-UDWIEESQSA-N 480.314 5.271 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 16750324 VQTSCPVRGLJTAK-SANMLTNESA-N 469.537 5.378 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2c(-c3ccccc3)csc2c1=O 16845232 WXWOJOLSWRGILB-UHFFFAOYSA-N 470.019 5.838 0 40 JKAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCC)nn32)cc1OC 17315379 BEBRAKSUZIPRDH-JOCHJYFZSA-N 479.606 5.033 0 40 JKAB CN1CCc2c(sc3nc(SCc4ccc(Cl)cc4)n(-c4cccc(Cl)c4)c(=O)c23)C1 20292331 QARFRFKVKGDJIR-UHFFFAOYSA-N 488.465 6.034 0 40 JKAB CN1CCc2c(sc3nc(SCc4ccccc4Cl)n(-c4cccc(Cl)c4)c(=O)c23)C1 20326567 XDQURLQUFVFREM-UHFFFAOYSA-N 488.465 6.034 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3cccc4ccccc34)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449482 TYQPZECLRAXIJN-KRWDZBQOSA-N 460.530 5.371 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1cccc(-c2nn3cnnc3s2)c1 20528762 FSOBVVBKONWIHQ-CSKARUKUSA-N 482.352 6.072 0 40 JKAB c1ccc(C(c2ccccc2)N2CCN(CCCCCCOc3cccc4ccccc34)CC2)cc1 20841537 GTXLEQXLCSRJIY-UHFFFAOYSA-N 478.680 7.186 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 22274602 GIBOWHQMLLVOON-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 22363127 PETXUSATVXOAJQ-NRFANRHFSA-N 485.049 5.646 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)cc1 22574715 ZWNVUKJIILQKFU-INIZCTEOSA-N 464.949 6.688 0 40 JKAB C[C@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 24842584 SIXBMGSGEIZLOE-AWEZNQCLSA-N 477.918 5.783 0 40 JKAB Cc1ccc([P@@](=NS(=O)(=O)c2ccc3ccccc3c2)(Oc2ccccc2)C(C)(C)C)o1 25514016 PWMQPBMDOIVFBG-WJOKGBTCSA-N 467.527 6.749 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1C(=O)N1CCC(C)CC1 26118352 MRYHRMILIOVMCG-UHFFFAOYSA-N 473.447 5.388 0 40 JKAB O=c1/c(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)sc2nc3ccccc3n12 26712833 UHDOKJROIDCRPF-NHDPSOOVSA-N 453.350 5.343 0 40 JKAB CC(=O)N(c1ccc(Br)cc1)c1nc(-c2ccc(Br)cc2)cs1 27027307 MPJYGEXTYSGPLL-UHFFFAOYSA-N 452.171 6.020 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)COc1c(C)ccc(C)c1C 27563310 GVQVRQAAJAYHMZ-UHFFFAOYSA-N 476.573 5.679 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccc(Br)cc1C(F)(F)F 27977577 ABYBDTAGTVEUBS-UHFFFAOYSA-N 466.301 5.842 0 40 JKAB Cn1c(=O)n(C)c2cc(SC3CCCCC3)c(NC(=O)c3ccccc3Br)cc21 28049172 WLKBKMSGHRQBMB-UHFFFAOYSA-N 474.424 5.317 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)c(Cl)c1)c1ccccc1 33475453 LWEKNGRSPPLPNX-CQSZACIVSA-N 497.375 5.190 0 40 JKAB O=C(CO/N=C/c1ccco1)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 33490737 HANNYQPAGMIZCX-LRXLYMMLSA-N 451.573 5.576 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccc(C)cc3)C(O)=NC2=S)cc1 33573057 MLKKZWODKCIJJM-XQNSMLJCSA-N 456.567 5.808 0 40 JKAB CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O 33999279 OINNEUNVOZHBOX-GJCDQOAASA-N 450.449 6.358 0 40 JKAB in-vivo Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Cl)cc3)cc2Br)cc1C 34703619 WIUHHMQDFXUEDF-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CC(C)c1ccccc1NC(=O)CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1 35104263 GXLWDPJCQAGOHN-LFVJCYFKSA-N 473.573 6.065 0 40 JKAB O=C(Cc1ccccc1)NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12 35240551 FMIYDRJXTXGKME-UHFFFAOYSA-N 465.416 6.048 0 40 JKAB CC1=C[C@@H](CNCc2ccccn2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 35442682 DNHKWSNRRSNNSI-FXSPECFOSA-N 459.638 5.385 0 40 JKAB biogenic,in-vitro Cc1ccccc1C(=O)N[C@@H](C(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)C(C)C 36697816 XQYLQVKQGJFLKX-SHQCIBLASA-N 453.586 5.179 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1C(C)C 39773509 WJKRJQMNVSUFLG-UHFFFAOYSA-N 456.955 5.665 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 39852265 SVSMETUDUXRXKZ-UHFFFAOYSA-N 457.477 6.189 0 40 JKAB CN(CCCCCc1cc(-c2ccccc2)n[nH]1)C(=O)CCc1ncc(-c2ccccc2F)o1 40146845 PSUZOLLXSZXLHC-UHFFFAOYSA-N 460.553 5.675 0 40 JKAB CSc1ccc2cc(COC(=O)C[C@H](NC(N)=O)c3ccccc3Cl)c(Cl)nc2c1 40161874 GDEICSMESLXLAD-SFHVURJKSA-N 464.374 5.106 0 40 JKAB CCCCSc1nnc2c(n1)O[C@H](c1cc(Cl)c(O)c(OC)c1)N(C(C)=O)c1ccccc1-2 44973396 PKLRFXKTMYVOCX-JOCHJYFZSA-N 486.981 5.243 0 40 JKAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(F)c(F)c4)n3)cn2)cc1 49155202 MHJQHZPXHLWJFT-QFIPXVFZSA-N 491.498 5.008 0 40 JKAB biogenic,in-vitro O=C(CSc1nnc(-c2ccsc2)c(-c2ccsc2)n1)c1ccc2c(c1)OCCO2 57742457 HCOFPYYWKXOABS-UHFFFAOYSA-N 453.570 5.075 0 40 JKAB Cc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@H](c3ccc4nccnc4c3)C2)cc1 58420655 GMHVWGGIDKBKLG-SANMLTNESA-N 451.599 5.207 0 40 JKAB Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)C1(c2cccc(C(F)(F)F)c2)CCOCC1 60248251 YOGXIBMSBZMWLW-UHFFFAOYSA-N 462.512 5.087 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1 62613484 YYZJFCYWVSXDKG-UHFFFAOYSA-N 478.911 6.017 0 40 JKAB Cn1c(CSc2nnc(-c3ccc(Br)cc3)n2CCc2ccccc2)nnc1C1CC1 62620927 WALLOUJXTRWHJL-UHFFFAOYSA-N 495.450 5.249 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3ccc(OCc4ccccc4)cc3)no2)cn1-c1cccc(F)c1 67245434 WUKDLTSQVZKYOF-UHFFFAOYSA-N 489.506 6.426 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)c3cccc(F)c3)c(Cl)nc2c1 89669219 QHCYFJFWUWQWNR-VWLOTQADSA-N 473.935 6.336 0 40 JKAB COc1cccc([C@@H]2CC(c3c(-c4ccc(C)cc4)c4ccccc4[nH]c3=O)=NN2C(C)=O)c1 95946187 WBSHVHCJHWDIJC-VWLOTQADSA-N 451.526 5.210 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2C=C[C@]24OC(=O)[C@@]5(CC[C@@H](C)[C@H](C)[C@H]52)CC[C@]43C)C1(C)C 100145145 NCXOPROPMCEOMN-JLXRHYDZSA-N 496.732 7.111 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccc(Cl)cc4)C3=C(O)C2)cc1 100426185 CJMBTDBHGMGPLC-NGOKVRLYSA-N 472.972 6.919 0 40 JKAB COc1ccc(C(=C2[C@@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccccc4Cl)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 100982531 AOEOMIYDIBLDOG-SHRQFBHGSA-N 497.978 5.781 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@@H]1c1ccccc1Cl 102926970 LZJMULGTACTGFT-DFXYEROKSA-N 499.054 8.208 0 40 JKAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(C)c2)=N[C@H]1c1ccc(Cl)cc1 103828460 FBPQBZSSKLLYCJ-QFIPXVFZSA-N 472.010 5.166 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104303469 DGNLCZITFRQYEH-WTVOAAGRSA-N 480.389 5.291 0 40 JKAB Brc1ccc([C@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 104339785 BSXCFJBRZOKMED-HKBQPEDESA-N 489.456 8.616 0 40 JKAB Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 106372382 BDZBVEVAHFEIPA-UHFFFAOYSA-N 457.770 5.085 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1Br 106740300 LYCSBDLLJBTSPG-ZDLGFXPLSA-N 484.774 6.267 0 40 JKAB CCn1c(SCCOc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 107824853 LDBCSIIGAFFUSD-CQSZACIVSA-N 465.406 5.267 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1Cc1c(F)cccc1Cl 215114471 NXVLATYKUAOLCH-VXLYETTFSA-N 481.854 6.994 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 222476515 FSAKJEIEHVOVBW-VWLOTQADSA-N 499.438 5.539 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 222851793 WTUWSKHCPAAWMH-GOSISDBHSA-N 459.030 5.348 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 223028470 JJPXDULGKOJRAF-JKSUJKDBSA-N 453.435 5.418 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 223309117 YPEBSFSDKIMZPY-UFHPHHKVSA-N 488.697 5.783 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1C(C)C 223327312 KALWIBGULGUJMS-KRWDZBQOSA-N 472.632 5.480 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 223730249 LMOPUNRAHDWQFA-XMMPIXPASA-N 480.630 5.083 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 223778261 ZOLIWBLTNOAIFD-DQEYMECFSA-N 476.001 6.489 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 223840249 QJWQNHVTPCQWHA-XMMPIXPASA-N 493.475 6.185 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223876981 BYEXROSANVJXMR-GFCCVEGCSA-N 462.204 5.396 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC[C@H](C)c3ccccc3)ccc2Cl)c1C 223963347 RGIZFIMHLYRVDU-KRWDZBQOSA-N 456.995 5.291 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224078073 GTGANXCAKXKDTO-QGZVFWFLSA-N 467.462 5.416 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 224244554 ZYLQLZHENBWWJB-RUZDIDTESA-N 479.020 5.194 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)ccc1Cl 224378580 UZTNYNVHAJLSEU-SVBPBHIXSA-N 487.072 7.135 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc3ccccc23)[C@H](C)C(=O)NC2CCCCC2)cc1 224750721 HPZOAELVVFNNLN-JOCHJYFZSA-N 458.602 5.393 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)c1 224831681 KIVLBEZBZDPSCP-FTJBHMTQSA-N 485.613 5.078 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 224871696 GBFOLQVGPKFOGC-QFIPXVFZSA-N 499.479 5.945 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)Nc1cc(Cl)c(Cl)cc1Cl 224877194 UPOCXQNPDXCISX-UHFFFAOYSA-N 474.569 6.636 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 224909574 SIJYYLHULKJSTR-QFIPXVFZSA-N 465.421 5.124 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224947445 BOBZPIISSKTIFM-SFHVURJKSA-N 475.386 6.522 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1C1CCCC1 225041596 PRIZIMITVIHSQG-SXOMAYOGSA-N 473.690 6.090 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 225213963 YZORWBRHYCNPEB-HZPDHXFCSA-N 468.997 5.183 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(CC)cc1 225301060 FOFDVFMOGNLWOT-JOCHJYFZSA-N 465.421 5.268 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 225362113 JWANNELXYYOXBZ-HXUWFJFHSA-N 473.803 5.662 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 225400381 BOGQJKWWWOSMLG-SANMLTNESA-N 495.088 5.989 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225415319 PIIZLWBVGAVALT-LJAQVGFWSA-N 486.631 5.766 0 40 JKAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225669011 FIDNHYVKSFUENW-HSZRJFAPSA-N 454.614 5.267 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccc(C)cc2)(c2ccccc2)c2ccccc2)cc1C(F)(F)F 225956314 SPKLLYQKLJGRRW-UHFFFAOYSA-N 489.537 7.190 0 40 JKAB S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1 225972823 CRDHZBXTQRGAMK-UHFFFAOYSA-N 464.038 5.449 0 40 JKAB Cc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225983992 PXGKOLLTMYHLIJ-UHFFFAOYSA-N 471.674 5.536 0 40 JKAB CCN(C(=O)C(F)(F)F)c1ccc2nc(-c3cccc4c(Br)cccc34)oc2c1 226284033 UDJZDZDGNCWFBT-UHFFFAOYSA-N 463.253 6.326 0 40 JKAB CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 226341463 CQQQQIMLPBTIGY-GQCTYLIASA-N 464.570 6.565 0 40 JKAB Cc1cccc(-c2nc3sc(=Cc4ccc(-c5ccc(Cl)c(Cl)c5)o4)c(=O)n3n2)c1 254798505 UOHPAOPEFBRWKD-UHFFFAOYSA-N 454.338 5.241 0 40 JKAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@@H](c2nccnc2Oc2cccc(F)c2)C1 257223953 DZQVJPSNORZDFQ-OAQYLSRUSA-N 460.553 5.024 0 40 JKAB O=C(c1ccccc1Cn1cccn1)N1CCC[C@H](c2cccc(-c3cccc(Cl)c3)n2)C1 257342155 ZNHNBLFRIHBEQC-QFIPXVFZSA-N 456.977 5.667 0 40 JKAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4ccc(-c5scnc5C)nc4)C3)o2)cc1 257344371 ZWXOUHQKDUSYEA-FQEVSTJZSA-N 474.586 5.121 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 260915066 CJYPGGLVNJJHFC-YKSBVNFPSA-N 474.667 5.166 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(Oc4cc(C)ccc4C(C)C)cc3)C2)cc1 408637493 LEWWNDSGZVMFOF-UPVQGACJSA-N 499.607 6.387 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)cc1Cl 408637727 AWUQEULZLKRQQY-IBGZPJMESA-N 477.004 6.730 0 40 JKAB CC[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3ccc(C)c(C)c3)cc2)C1)C(=O)c1ccccc1 408638608 STNJMXVBHQIPOR-BKMJKUGQSA-N 471.553 5.653 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccccc3)cc2)c1 408645535 LASNJDYUGLRFHU-UHFFFAOYSA-N 460.530 5.386 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(Br)cc4)C3)cc2)cc1C 408647304 UZMKPSQRDYDJEI-SFHVURJKSA-N 479.374 5.850 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(OCc4ccccc4)cc3)C(=O)[C@H]2C1 408682703 LGDFJZNAJZPRAE-NOZRDPDXSA-N 466.537 5.364 0 40 JKAB O=C(Oc1ccc2ccccc2c1/C=c1/sc2nc3ccccc3n2c1=O)c1cccc2ccccc12 408766904 WQSAKOJCLBBMKE-MTDXEUNCSA-N 498.563 5.983 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc2c(c1)OCO2 408810743 KLMLJQVEQVPZDW-QRVIBDJDSA-N 461.495 5.244 0 40 JKAB Cc1ccc(C)c(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 408969455 NTGRPDXXQKZYNO-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1 409040980 IVPPXUUHSDWFBT-STZFKDTASA-N 478.957 5.222 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(C)c2)cc1C 409098995 NHRLKLBWAOMTOX-UHFFFAOYSA-N 477.033 6.552 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4Cl)C3=O)cn(Cc3ccccc3)c12 409145673 QPYBANQPUNFQQB-IWIPYMOSSA-N 472.997 7.146 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccc(C)cc1 409151138 GJTQASNCTDSPFA-UHFFFAOYSA-N 459.413 5.384 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)C2=O)cc1 409247639 DZMULXDVZRJMGQ-FSJBWODESA-N 467.352 5.974 0 40 JKAB CCc1ccc(NCc2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1 409261492 DGXZKHMKSCWZFD-UHFFFAOYSA-N 473.400 6.502 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 409410684 OJLPKMHRLRWMAH-UHFFFAOYSA-N 469.777 5.378 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)n1nc(Nc2ccccc2Cl)cc1Nc1ccccc1Cl 575442836 FWFSQYIZYZSOII-UHFFFAOYSA-N 493.803 6.568 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)c2ccccc2OCCCN2CCCC2)Cc2ccccc21 643553321 LKDTYWLNSLMBLH-UHFFFAOYSA-N 491.676 5.511 0 40 JKAB O=C(CCC1CCCC1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643581951 JSLVSWDOWAITAW-NDEPHWFRSA-N 468.641 6.601 0 40 JKAB CC1(C)CCC[C@](C)([C@@H]2CC[C@@]3(C)[C@@H]2[C@@H](O)C[C@@H]2[C@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@@]23C)O1 2061000716 PVLHOJXLNBFHDX-STHPNENFSA-N 460.743 6.741 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)c3n2)c1 650776 RXAJVKRNCZWMGM-FYSMJZIKSA-N 472.511 5.465 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1 872693 LAKNIVUNXVZWJZ-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB COc1cc2cc(CN(C(=S)Nc3cccc(C)c3)C3CCCCC3)c(=O)[nH]c2cc1OC 895369 IZEYTJGPKGMZPR-UHFFFAOYSA-N 465.619 5.385 0 40 JKAB Cc1ccc(C)c(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)cc2)c1 959991 CLGDVMNEBROYOO-UHFFFAOYSA-N 473.960 5.030 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)sc(C)c1C 996045 QZGFWCYFZKLXER-UHFFFAOYSA-N 494.520 5.584 0 40 JKAB C[C@H]1Cc2cc(-c3csc(NC(=O)c4ccc(Br)cc4)n3)ccc2N1C(=O)C1CC1 1366316 NKCWMBFRVYSFJM-ZDUSSCGKSA-N 482.403 5.513 0 40 JKAB CC(C)(C)c1ccc(Oc2coc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3c2=O)cc1 1772197 AIXBIGVYVRRHGY-UHFFFAOYSA-N 470.565 7.400 0 40 JKAB Cc1cc(C)cc(Oc2coc3cc(OCC(=O)Nc4c(C(C)C)cccc4C(C)C)ccc3c2=O)c1 1913235 TUEBMFUMQFJGJK-UHFFFAOYSA-N 499.607 7.466 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(F)c3)n2-c2ccc(C)cc2)cc1 2225053 IKZJHSJKGYTTRB-UHFFFAOYSA-N 462.550 5.333 0 40 JKAB Cc1cccc(NC(=O)c2c(N)n(-c3ccc(Cl)c(Cl)c3)c3nc4ccccc4nc23)c1 2291728 RVOKRODNTLZIEK-UHFFFAOYSA-N 462.340 6.023 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(Cl)cc3)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1 2325887 QBRDHUJHIKVLKV-UHFFFAOYSA-N 473.960 5.739 0 40 JKAB COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2C(C)C)cc1 2346238 SEZCMVYBDAJUMM-UHFFFAOYSA-N 488.613 5.709 0 40 JKAB O=C(NC1CCCCC1)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 2403306 GBWCKVXDISMQQC-UHFFFAOYSA-N 490.022 7.266 0 40 JKAB CCOc1ccc(-c2nnc3c4cc(OC)c(OC)cc4n(Cc4cccc(F)c4)cc2-3)cc1 2699123 YBXZUGHQYGGULH-UHFFFAOYSA-N 457.505 5.806 0 40 JKAB COc1cccc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@@H]3c2cccc(C)c2)c1OC 2707362 BICWMTOZIPICNC-JWQCQUIFSA-N 452.514 5.164 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)cc1 2737646 LDKREWKRGZCTTA-UHFFFAOYSA-N 462.553 5.514 0 40 JKAB COC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2cccc(C)c2)cc1 2980329 XVRIAJIMNLEEEZ-DEOSSOPVSA-N 490.556 5.009 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1 3174919 WHJVRNCYKVTLTP-UHFFFAOYSA-N 472.976 5.164 0 40 JKAB COc1ccc2ccccc2c1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2 3200975 ZTVLWEZXHLUAJE-UHFFFAOYSA-N 470.619 7.318 0 40 JKAB O=C(Nc1ccc(F)cc1)Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)Nc2ccc(F)cc2)c1 3207105 NRDAYVABPDWQHN-UHFFFAOYSA-N 498.383 6.490 0 40 JKAB COc1ccc(OC)c(-n2c(SCC(=O)c3c[nH]c4ccccc34)nnc2-c2ccc(C)cc2)c1 3250118 JLWZERLKHZZVEP-UHFFFAOYSA-N 484.581 5.716 0 40 JKAB COc1cc(-c2cc(C(=O)OCc3c(Cl)cccc3Cl)c3ccccc3n2)cc(OC)c1OC 3250131 GMOIGMHQCPLMQE-UHFFFAOYSA-N 498.362 6.591 0 40 JKAB Fc1ccc(-c2nnc(SCCOc3ccc(Br)cc3)c3ccccc23)cc1 3287296 UJSBSGGAGPTBOZ-UHFFFAOYSA-N 455.352 6.370 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 3293664 ANENYLIAQUVMQU-UHFFFAOYSA-N 492.048 5.902 0 40 JKAB COc1cccc(-c2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2ccc(C)cc2)c1 3298000 DXRIJNGRNVTYRH-UHFFFAOYSA-N 455.505 6.562 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)c(Cl)c1)c1ccc(Cl)s1 3328245 NMKLMSJTVXGRRU-UHFFFAOYSA-N 469.350 5.682 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C 3338338 FDUBLQHWAVOTNF-UHFFFAOYSA-N 492.044 6.203 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1oc2ccccc2c1COc1ccccc1 3351929 SXPGEYVVWJZUMP-UHFFFAOYSA-N 496.485 6.120 0 40 JKAB Cc1ccc(-c2nc(SCc3nc4cc(C(=O)O)ccc4c(=O)[nH]3)[nH]c2-c2ccc(C)cc2)cc1 3448063 PZUUBIOGLJXCKP-UHFFFAOYSA-N 482.565 5.588 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)c3ccc(C(C)(C)C)cc3)n2-c2ccccc2F)cc1 3449899 BCOSSGRNSFIPCZ-GOSISDBHSA-N 489.616 6.743 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NC3CCCCC3)cc2c1 6196684 FMFLSMDSSRERRK-UHFFFAOYSA-N 479.646 5.145 0 40 JKAB O=C1S/C(=C/c2ccccc2)C(=O)N1C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 6445969 UIUCZPXLZAQRJR-ZICLHRSZSA-N 497.403 6.199 0 40 JKAB COc1cc(-c2nc(-c3ccc(Sc4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc(OC)c1OC 8408054 QGVMFEKORRYLQK-UHFFFAOYSA-N 494.616 7.588 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1/C=C1\C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21 8728450 KFUSJEMOVJTSDE-YSMPRRRNSA-N 491.547 5.000 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)cc1 8752497 IHLODKQNQDUQFD-QFIPXVFZSA-N 466.585 5.307 0 40 JKAB COc1cccc(Nc2sc(C(=O)c3ccc(C)cc3C)c(N)c2S(=O)(=O)c2ccccc2)c1 8768661 DREIGRCTDYDRQS-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB CSc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)c1 8810565 PSYMKRZDJWSBDJ-UHFFFAOYSA-N 485.389 5.908 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NC[C@@H]2CCCO2)cc1 8818832 HQGNUJOYILFBGE-FVHJOOJJSA-N 499.394 5.628 0 40 JKAB C[C@H](OC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 8825200 XTBMCOLDTIABGZ-DAABDDCCSA-N 476.598 5.153 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 8831461 KBKNHXOLAFANRL-UHFFFAOYSA-N 459.527 5.129 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1 8832110 VMYOBWJXOJXASW-UHFFFAOYSA-N 463.320 7.216 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1Cl 8835555 WGOIEDGCVYSKJY-UHFFFAOYSA-N 480.033 6.325 0 40 JKAB Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)c2c1 8861718 KQJITVLNBYNAMK-UHFFFAOYSA-N 499.610 8.040 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4SC[C@@H]3c3ccccc3)o2)cc1 8896211 CZHAAOVSGIUYBD-OAQYLSRUSA-N 475.595 5.718 0 40 JKAB COc1c(C(=O)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)cc2ccccc2c1Br 8899881 GTMCCODBRYXOOW-UHFFFAOYSA-N 487.353 6.980 0 40 JKAB COc1cc(/C=C/[C@@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccc(C)cc1 8918617 IWENWSFBMACKLT-AJJDXVGUSA-N 468.597 5.528 0 40 JKAB biogenic COc1ccc(C2c3c(c4ccccc4oc3=O)Oc3c2c(=O)oc2ccccc32)cc1COC(C)=O 9042862 MESOOVKEVQYEHP-UHFFFAOYSA-N 496.471 5.257 0 40 JKAB O=C(Nc1nnc(-c2ccccc2)s1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 9062174 NMENSJNSKITZTK-UHFFFAOYSA-N 469.353 6.017 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Br)cc2)N1Cc1ccco1 9158308 YTHFMWCPIQWLJT-IBGZPJMESA-N 470.706 5.547 0 40 JKAB Cc1cccc(-n2c(SCc3cccc(F)c3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)c1 9171727 GMOASXZXTNFPEG-OAQYLSRUSA-N 480.630 6.284 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(F)c2)cc1OC 9192071 RVHSQNKYYYHXND-GBXCKJPGSA-N 483.337 5.848 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(F)c2)cc1OC 9192072 RVHSQNKYYYHXND-HYBUGGRVSA-N 483.337 5.848 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@@H](c2ccc(F)cc2)C[C@@H](c2ccc(C)cc2)N3)cc1 9216093 RIIMSVKZTOOKIU-BJKOFHAPSA-N 471.536 5.062 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)cc2C)cc1 9237184 MNOLGNZXRQIUOT-XZOQPEGZSA-N 455.587 5.268 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(Cl)c2C)cc1 9238194 UWSFWRBNBNSIGQ-VXKWHMMOSA-N 476.005 5.613 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)cc1 9416416 AAZRHFFRPIUNTH-UHFFFAOYSA-N 472.545 5.299 0 40 JKAB Cc1c(C(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)oc2ccc(Br)cc12 9431915 IJUMGAVNBNTQCP-UHFFFAOYSA-N 458.739 6.593 0 40 JKAB CCc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2C[C@@H](O)c2ccccc2)cc1 9507762 COSNKCONCGSOCI-SSEXGKCCSA-N 483.615 7.433 0 40 JKAB CC(=O)N[C@@H](C)c1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 9547357 ZNOJJVRGCTVDDP-INIZCTEOSA-N 483.037 5.886 0 40 JKAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)c(C)n1Cc1cccs1 9596752 NUDBEMMQYKQETA-HHHXNRCGSA-N 471.582 5.018 0 40 JKAB Cc1ccc(C2(c3ccc(C)cc3)C[C@H]2C(=O)Nc2ccc(I)cc2)cc1 9761208 LJRIPGXBSJRJDO-QFIPXVFZSA-N 467.350 5.853 0 40 JKAB COc1ccc(Cl)cc1Nc1nc2cc(C)ccc2nc1NS(=O)(=O)c1ccc(C)cc1 9858085 IQYJDEHUZWVCHN-UHFFFAOYSA-N 468.966 5.453 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(CN2CCCC2)cc1 10022321 KZWMCAKYGANVSS-UHFFFAOYSA-N 469.614 5.261 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 10041594 RXCYZQRLCYHMFP-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccccc2SCc2ccsc2)CC1 10217357 VKPBYDOAYLWTBH-UHFFFAOYSA-N 480.611 5.260 0 40 JKAB Brc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1 12376912 ZJULRWCILWUAAV-UHFFFAOYSA-N 467.366 7.966 0 40 JKAB CCOC(=O)c1ccc(Oc2ccc3c(c2)OCO3)c(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c1 12410907 XKOUHPFRUFNXLL-LJQANCHMSA-N 489.568 6.325 0 40 JKAB COC(=O)c1ccc(COc2ccc([C@@H]3C4=C(Nc5nnnn53)[C@H](C(C)(C)C)CCC4)cc2)cc1 12537596 KEZPUHHFIAGSLY-ISKFKSNPSA-N 473.577 5.154 0 40 JKAB COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(C)C)cc2)N1C(=O)CC1CCCCC1 12662084 GTKNEUSSNIQRLP-UHSQPCAPSA-N 472.629 6.277 0 40 JKAB biogenic CCN(CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl 12704938 LEUMVSOOMYRZTR-UHFFFAOYSA-N 455.002 5.174 0 40 JKAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cc(-c2ccco2)nc2ccccc12 12746543 VGPNQEHPFWYXTP-UHFFFAOYSA-N 472.932 5.437 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N(C)Cc3ccc4c(c3)OCO4)cc12 12943574 NXRWUZHEDFUVHH-UHFFFAOYSA-N 453.951 5.109 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(Cc1cc(=O)oc3cc(C)c(C(C)C)cc13)CC2 13031825 HMXDDKLZZZXVEF-GDLZYMKVSA-N 489.637 6.451 0 40 JKAB COc1ccc(CCn2c(C)cc(-c3csc(CC(=O)Nc4cccc(C)c4)n3)c2C)cc1OC 13041042 KFFIASLBIOAFRP-UHFFFAOYSA-N 489.641 5.978 0 40 JKAB O=C(COc1ccccc1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 13097116 BRMNZFSEGDJDRL-QGZVFWFLSA-N 463.386 5.708 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2ccc(Br)c(C)c2)cc1 13102628 VQNZWLPYOQIICJ-UHFFFAOYSA-N 477.427 7.038 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2cccc(OCc3ccccc3)c2)NC(=O)N1 13114329 CMZJRHIZRPXAQQ-QHCPKHFHSA-N 492.373 5.295 0 40 JKAB CC(C)[C@H](C)NC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 13137268 NBAARZSJKNMVRD-INIZCTEOSA-N 473.440 5.009 0 40 JKAB CCCCCCc1ccc(-c2csc(NC(=O)CSc3nnc(C)n3C3CCCCC3)n2)cc1 13148544 HDJKMVQOEUSKAL-UHFFFAOYSA-N 497.734 7.069 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1OC 13497895 OPRIIYGKBKJXJI-RUZDIDTESA-N 498.670 5.198 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 13612567 QSRXAFDRSJZUPN-MHZLTWQESA-N 479.045 5.785 0 40 JKAB CC(C)c1ccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 13668499 RNFRWNXLFWQBMC-JOCHJYFZSA-N 492.685 6.180 0 40 JKAB Cc1c(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)oc2ccccc12 13895086 BOFCNKCQGHGFTH-UHFFFAOYSA-N 481.733 7.218 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)n2c(-c3nnc(CC)o3)cc3ccccc32)sc2c1CCCC2 13961661 OJFLANPTJFDIQX-OAHLLOKOSA-N 492.601 5.570 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1 14109548 SWINNITUYJQVJZ-CQSZACIVSA-N 458.008 5.834 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)cc1C 14275732 DWWPNSRBQBKVSI-UHFFFAOYSA-N 477.589 6.905 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 14411942 ZDYSPXHKFJAOQM-UHFFFAOYSA-N 464.631 5.788 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(Cl)sc3Cl)ccc2C)cc1 15632119 FAXLBZDCLGLHST-UHFFFAOYSA-N 471.387 5.425 0 40 JKAB COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2cccc(Cl)c2)cc1OC 15778226 BYYQIHUYNSAGOV-JOCHJYFZSA-N 496.991 5.748 0 40 JKAB O=C(CSc1nnc(C2CCCCC2)n1-n1cccc1)Nc1cccc(Cl)c1Cl 15881943 YRDLUSGQJAIMRV-UHFFFAOYSA-N 450.395 5.476 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccccc3)c2-c2nc3ccccc3s2)C1 16048003 BXJAOKWRVSCWGD-OAHLLOKOSA-N 482.652 5.562 0 40 JKAB Cc1ccc(C(C)C)cc1OCCO[C@H]1OCCO[C@H]1OCCOc1cc(C(C)C)ccc1C 16347783 PKJVSOLUUNKVCC-HNRBIFIRSA-N 472.622 5.740 0 40 JKAB CCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Cl)c1OCc1ccccc1Cl 16688698 YPKZWPBZWJNGTL-UHFFFAOYSA-N 460.357 5.959 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)ccc3o2)cc1 16691995 LQTXEBRJBVFFOU-UHFFFAOYSA-N 486.380 6.327 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=O)CCCc4nc(-c5ccc(Cl)cc5)no4)cc3)nc2c1 19816324 LAZFSOGSTATDND-UHFFFAOYSA-N 472.932 6.468 0 40 JKAB C[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 19862554 DOUBIMVQISCNOX-LBPRGKRZSA-N 464.340 5.237 0 40 JKAB c1ccc(CN2[C@H](c3ccccc3)SC(c3ccccc3)(c3ccccc3)[C@@H]2c2ccccc2)cc1 20028386 LZBMMFQTIDLMFA-LQJZCPKCSA-N 483.680 8.619 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2cc(C)ccc2C)cc1 20108686 ZIWAYXNTHAQKMR-QHCPKHFHSA-N 464.631 5.301 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)nc2c1 20314110 DAWMNNXEQSOBJO-HNNXBMFYSA-N 463.990 6.789 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCCc4ccccc4)cc3c2)cc1C 20447975 AEGCCCKDRXVNLS-UHFFFAOYSA-N 494.638 5.016 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 20807943 PCLUGHXYKXEQGE-UKTHLTGXSA-N 475.331 7.714 0 40 JKAB COc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3OC)n2-c2ccc(Cl)cc2)c1 21185840 HVFAKWGYSMQQLW-MRXNPFEDSA-N 495.004 5.724 0 40 JKAB CC(=O)N(c1nc(CSc2nc3c(n2-c2ccccc2)CCCC3)cs1)c1ccccc1F 21463588 BDONJBLBDZIXPX-UHFFFAOYSA-N 478.618 6.324 0 40 JKAB Cc1cccc(NC(=O)[C@H](C)SC2=Nc3ccccc3C3=N[C@H](c4ccccc4)C(=O)N23)c1C 21937458 JHFOXKCYPFVNIA-FDDCHVKYSA-N 468.582 5.395 0 40 JKAB CCCCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)c(C)c2)cc1 22268622 DCGZSUPKWXQLRY-AREMUKBSSA-N 494.657 5.265 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cc(C)cc(C)c2)cc1 22562430 NYLCKHVXZZRSST-UHFFFAOYSA-N 456.369 6.634 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 22567378 QTBDCVVKLPDBKA-UHFFFAOYSA-N 459.615 5.926 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)c1 22714183 GDZODUBXOFLHNB-UHFFFAOYSA-N 478.017 7.015 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1 22915102 VVEHPUVLLYTMOU-UHFFFAOYSA-N 482.653 5.735 0 40 JKAB CCc1ccc(-c2nc(CN3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)cs2)cc1 22933012 YDDWENILEDRKIG-UHFFFAOYSA-N 488.579 5.148 0 40 JKAB COc1ccc(NC(=O)CSc2ccccc2C(=O)N(C)Cc2sccc2C)cc1OC 23184456 LVPSAMMSAPWFJZ-UHFFFAOYSA-N 470.616 5.077 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCc1nc(-c2cccs2)no1 24952678 SOGOCIIISNLIRX-UHFFFAOYSA-N 471.538 6.100 0 40 JKAB O=C(COc1cccc(Oc2ccccn2)c1)NCCSCc1ccc(Br)s1 24983245 YIHSFHNYSMJJDL-UHFFFAOYSA-N 479.421 5.126 0 40 JKAB COc1ccc(CN(C(=O)CSc2nccc(C(F)(F)F)n2)[C@@H](C)Cc2cccs2)cc1 26339807 GGBYCAWFJYLTAH-HNNXBMFYSA-N 481.565 5.318 0 40 JKAB O=C(c1sc2cccc(Cl)c2c1Cl)n1c(SCc2ccccc2)nc2ccccc21 26965933 QNAOZKRAPMCOQG-UHFFFAOYSA-N 469.418 7.539 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@H](C)Oc2ccccc2OC)cc1 27755392 IHAWNVRDMUEINI-INIZCTEOSA-N 460.486 5.108 0 40 JKAB O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cccc(Cl)c1Cl 32116655 ABRIVAMDWAUMSC-UHFFFAOYSA-N 499.011 5.351 0 40 JKAB O=C(Cc1csc(-c2cccc(F)c2)n1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 32674692 HELPNBRGQCDCRM-SFHVURJKSA-N 453.564 5.314 0 40 JKAB CC(=O)Nc1cc(-c2csc(C)n2)ccc1OCC(=O)Nc1ccc(Oc2cccc(C)c2)cc1 32828806 GMQJTMZQFVUEQM-UHFFFAOYSA-N 487.581 6.195 0 40 JKAB CN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nc(-c2ccco2)nc2ccccc12 32868668 AGXRFSZDORUNLF-UHFFFAOYSA-N 455.486 5.242 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccc(C)c(C)c4)cc3s2)cc1 33018321 XITQVZMYCTXIGS-UHFFFAOYSA-N 476.627 6.596 0 40 JKAB CCN(CC)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3ccc(F)cc3)nc2c1 33077910 SZTIKYYIARHDCL-UHFFFAOYSA-N 479.552 5.438 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1ccc(Cl)cc1Cl 33909997 WMSOLZOEXGHKDD-CYNAHWCSSA-N 470.183 6.316 0 40 JKAB COc1ccc(Br)cc1[C@@H]1Nc2c(C(=O)O)cccc2[C@H]2c3ccccc3C[C@H]12 34764731 PEKIUSDOQXANNQ-WPYKKVEZSA-N 450.332 5.627 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](NCCc1c[nH]c2ccccc12)c1ccccc1 34872861 FFGMFKKSOWJYQW-QHCPKHFHSA-N 471.910 6.352 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)N[C@H](c3ccccc3)c3ccc(C)cc3)cc2)S(C)(=O)=O)cc1 38771192 UFDFUSMOOXXXBJ-GDLZYMKVSA-N 498.648 5.789 0 40 JKAB Cc1cc(C(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)c(C)n1C[C@H]1CCCO1 39978581 KHKYDJHYCVDBHU-OTYNDTSQSA-N 477.692 5.012 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccccc2Cl)cc1 44792835 PXKKYKVHCWGMBX-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cc(C)c(I)c(C)c2)cc1Cl 57315747 ULYOBLASLFBCNN-UHFFFAOYSA-N 450.103 5.476 0 40 JKAB O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1 57333483 UVOWHBNLFCBEOH-UHFFFAOYSA-N 464.308 6.387 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NCc1ccc(-c2nc3ncccc3o2)cc1 57333617 DXTKRHDKYZDSDM-ACCUITESSA-N 490.346 6.786 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c(C)c1 57417032 DZCODQRMZLCHEK-UHFFFAOYSA-N 467.591 5.301 0 40 JKAB Cc1ccc(NC(=O)NCCCNc2ccccc2)cc1NC(=O)NCCCNc1ccccc1 58245633 CCRZDYNSUQPQRW-UHFFFAOYSA-N 474.609 5.242 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccccc1F 58822136 YJAIHZOTDVGUGQ-XKZIYDEJSA-N 480.948 5.227 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3ccsc3c2=O)ccc1F 67217755 MFJDFXITYATNDO-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3cccc(Cl)c3)c(=O)c12 67260350 NSVRUIBQRRDHIW-UHFFFAOYSA-N 469.353 5.839 0 40 JKAB COc1ccc(-n2nnc(-c3nc(-c4ccc(Br)cc4)cs3)c2C)cc1OC 67341586 KYZWTLQTJMKCMJ-UHFFFAOYSA-N 457.353 5.146 0 40 JKAB COC(=O)c1ccc([C@@H]2Nc3ccccc3N=C3C[C@H](c4ccc(C(C)(C)C)cc4)CC(O)=C32)cc1 101319903 UXKYUNHTENYRKD-ZTOMLWHTSA-N 480.608 7.400 0 40 JKAB COc1ccc(N2C(=O)/C(=C\Nc3ncnc4sc5c(c34)CCCC5)c3ccccc3C2=O)cc1 102976206 RCFBWCZTRNWCKQ-STZFKDTASA-N 482.565 5.219 0 40 JKAB COC(=O)c1ccc([C@@H]2C3=C(O)C[C@@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 104082963 NWKWMMKIBJZEKK-MUAVYFROSA-N 480.564 6.352 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1 104162496 QZLUIQHNJIWQCR-VOIUYBSRSA-N 482.458 6.401 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1 106702281 KCZSZACHOOSSOO-XYGWBWBKSA-N 481.577 5.673 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OCC(C)C 106717842 ZFOBKNISMQAAGK-NHDPSOOVSA-N 480.413 6.663 0 40 JKAB O=C1S/C(=C\c2ccc(I)o2)C(=O)N1Cc1cccc2ccccc12 106719900 WQVWPUDLMIAEHP-YBEGLDIGSA-N 461.280 5.274 0 40 JKAB CCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118916555 FPBODWXATDKICU-DWUFNQPKSA-N 484.809 9.520 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C 222493677 PGKZYVSAOZYMRI-YKSBVNFPSA-N 468.638 5.094 0 40 JKAB CC[C@H](NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223086661 RIEYDCNSFUVJNC-XZOQPEGZSA-N 463.043 5.031 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(=O)(=O)c2ccccc2)c1 223470104 ZQCTZEWEKOOVQO-UHFFFAOYSA-N 484.577 6.037 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n(-c2ccccc2)c1C 223518282 OOPONVFSCBKDQC-IZZNHLLZSA-N 453.615 5.365 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 223576661 CJTZHMQGEXOCMC-LXFBAYGMSA-N 491.075 6.054 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223737909 DNXKIOVBFUAZKO-YADHBBJMSA-N 490.412 5.574 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)cc1 223752302 DKUYFXUQLCLJMN-RPBOFIJWSA-N 456.571 5.067 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223807803 NHOZZIRGHIAJOW-QFIPXVFZSA-N 475.029 5.014 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)OC)o2)cc1 223842214 DWBOSXVZBCHSOD-UIOOFZCWSA-N 499.592 5.704 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1Cc1ccccc1 223854967 AZADKXWGCLNSGT-FTJBHMTQSA-N 454.599 5.431 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)cn2)C1 223978907 DTEWMYWSDRCLGS-KDURUIRLSA-N 457.087 6.016 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 224047712 QFZRAASSNMCGQF-GOSISDBHSA-N 475.054 5.058 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(CC)cc1 224102943 ZNDQSQSIYUAJLS-GDLZYMKVSA-N 470.657 5.656 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccco3)cc2Cl)C1 224116014 GSWINEPXIDVLTD-PYMOVNHWSA-N 467.038 5.987 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccc(Cl)cc1 224158178 AGPHMCMXZLQDQX-UHFFFAOYSA-N 471.167 7.140 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 224242010 JVQUMEXWKBFVKQ-RUZDIDTESA-N 482.983 5.024 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224242866 YWKIKHHRBQTOSE-CLJLJLNGSA-N 453.615 5.424 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 224282232 JNJZKHHCERTYLM-INIZCTEOSA-N 468.997 5.041 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)c1 224294500 YCPWVUUJMYAQKC-JWQCQUIFSA-N 493.463 6.973 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c1 224386474 RYMLKCHRPAUQKN-SVBPBHIXSA-N 496.636 5.959 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1CSc1ccc(Cl)cc1 224392099 VDTGDCVYZFJJLX-UHFFFAOYSA-N 474.025 7.160 0 40 JKAB CCCc1ccc(OCCNC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 224401761 GLNGSKDESMCNRG-UHFFFAOYSA-N 487.021 5.211 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n(-c2ccccc2)c1C 224481259 LCEYUEZYOMEQBA-FTJBHMTQSA-N 473.045 6.628 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 224527310 CILYPYWPYUHCRI-QFIPXVFZSA-N 481.851 6.056 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1cccc2ccccc12 224632199 XFCNKNMJOJETKV-UHFFFAOYSA-N 499.916 7.742 0 40 JKAB Cc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224705701 UVMVMGRWNANKOM-LJQANCHMSA-N 459.055 5.607 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 224738619 VBAPZBZOXAXWJN-OAQYLSRUSA-N 453.385 5.255 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 224789128 OBEXNRGXGPEQAY-MHZLTWQESA-N 475.032 5.581 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)c(OC)c1 224813950 YDZKISUTVGVQIX-CLJLJLNGSA-N 470.598 5.375 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)c(OC)c1 224814349 XBMYQHFUFQKGGK-KAYWLYCHSA-N 499.640 5.133 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224942796 PVCZQMHQRIMITP-QHCPKHFHSA-N 461.071 5.195 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224956295 TYNILZNRRWOKDI-IBGZPJMESA-N 489.081 5.448 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225088823 TWDVCFFXBKYRGJ-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1 225254884 TVXCASYBFIDDAZ-IBGZPJMESA-N 491.495 5.406 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 225304832 QNZQIMWUWAISDM-IEBWSBKVSA-N 479.448 5.629 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 225523238 NJDOZBABHVHYQG-GBXCKJPGSA-N 475.098 6.243 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 225606705 YDEINNBISJOBLW-CVDCTZTESA-N 461.071 5.685 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1 225723463 KZALKPPEQGCBPZ-LJQANCHMSA-N 489.454 5.141 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 225748386 DMTMHHIITZPAFA-YCRPNKLZSA-N 469.840 5.911 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 225842920 UUAMMUFHSLRYIT-UHFFFAOYSA-N 454.331 5.604 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(N3Cc4ccccc4C3)cc(N3Cc4ccccc4C3)n2)cc1 225944485 TZKSRVXJPLJOPE-UHFFFAOYSA-N 492.652 5.312 0 40 JKAB CCCCC[C@]1(O)CCN(CC(=O)Nc2cccc(-c3csc(C)n3)c2)C[C@@H]1Oc1ccccc1 257215913 CSEJDPYECOMVCJ-XCZPVHLTSA-N 493.673 5.522 0 40 JKAB O=C(O)COc1cc2c(cc1-c1cc(-c3ccc(Cl)cc3)n(CCc3ccccc3)n1)OCO2 257223632 DYGAYEYRYZNRIK-UHFFFAOYSA-N 476.916 5.305 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCc3ccccc3F)CC(=O)O)ccc2O1 257248187 JCOBQKHXUNTIQQ-MHZLTWQESA-N 481.951 5.185 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3sc(-c4ccccn4)nc3C)C2)o1 257300700 RVJGOHLJYPNUGR-LJQANCHMSA-N 474.586 5.121 0 40 JKAB CC[C@@H](C(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCCCC2)C1)c1ccccc1 257325069 WRHPDEDLNMLPBL-GGXMVOPNSA-N 480.624 5.410 0 40 JKAB CCC(CC)C(=O)N1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)C1 257328858 XHJYYSBDJGJDBA-AREMUKBSSA-N 463.062 5.475 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@@H](Cc4cccc5cnccc45)CC3)CCOCC2)cc1 257337037 YRCKUQWZZNCELM-JOCHJYFZSA-N 458.602 5.163 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccccc1 408558379 RCNRWSVPGBGHPX-UHFFFAOYSA-N 465.358 5.445 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Oc3ccccc3)C2)c(C)c1 408558728 KEJHWFMVYKTZTH-JOCHJYFZSA-N 478.614 5.444 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(CSc4ccc(C)cc4)cc3)ccc21 408563072 IJJSSLUWBLIGRR-UHFFFAOYSA-N 450.607 7.667 0 40 JKAB COc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OCc1ccc(F)cc1 408606268 HZLIFICYOWRPKT-UHFFFAOYSA-N 464.762 6.750 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccccc1)Nc1ccc(Sc2ccc(Cl)cc2)cc1 408643794 CABKDILJRTYTSI-UHFFFAOYSA-N 482.989 5.782 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc3n2)cc1 408647630 SXTKZBPEFLKCOJ-UHFFFAOYSA-N 498.888 6.678 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)c1 408675996 MNQCFTCLXXJTFR-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2cccc(Cl)c2)cc1C 408693698 BYLMNBURNCCYOH-UHFFFAOYSA-N 494.982 7.249 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Br)cc3)n2)cc1 408694524 KACIJQKQRGBPNI-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2cccc(Cl)c2C)c1 408694584 KPNXDUKIZBRDTO-UHFFFAOYSA-N 494.982 7.249 0 40 JKAB Cc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 409004802 RZMQYEJCYATIMU-UHFFFAOYSA-N 455.407 5.264 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1CCc1ccccc1 409007843 SSKSMIYVMYSFDA-UCQKPKSFSA-N 484.404 6.851 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1 409037378 NIFIDCNJSNFBGM-JCMHNJIXSA-N 493.426 5.941 0 40 JKAB Cc1ccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1 409101769 XVSATZYGSPJZFH-UHFFFAOYSA-N 456.398 6.721 0 40 JKAB Cc1c(Cl)cccc1NCc1c(OCc2ccc(Br)cc2)ccc2ccccc12 409122289 XIJWNCICDSNCCN-UHFFFAOYSA-N 466.806 7.755 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCCOc3ccccc3)cc2)C1=O 409165821 AJPGLVFNOPCUFP-JJIBRWJFSA-N 488.565 5.128 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1Cc1cccc(Br)c1 409168092 KCRCTYFVIZFBAA-XKZIYDEJSA-N 498.373 6.404 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O 409180331 WKHBKMVFRZHBCH-SANMLTNESA-N 495.918 5.922 0 40 JKAB Clc1ccccc1NCc1cc(Br)ccc1OCc1cccc2ccccc12 409184020 WEWOONRMHWOBPY-UHFFFAOYSA-N 452.779 7.447 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1cccc2ccccc12 409197737 NOGCKSHNZFPLRB-UHFFFAOYSA-N 482.805 7.455 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(Br)cc1 409206981 OCIFRFGRYRXOSK-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(F)c(Cl)c2)cc1)c1ccccc1 409233027 UFFZFWUAFNZUOM-MRXNPFEDSA-N 460.958 5.090 0 40 JKAB S=C(Nc1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1)N1CC[C@@H](c2ccccc2)C1 409337410 TYCKYHYRRIIIGP-LJQANCHMSA-N 464.598 5.806 0 40 JKAB CC(C)Oc1ccccc1-c1ccc(C(=O)N(CC(=O)O)Cc2ccccc2)c(Cc2ccccc2)c1 585266912 BYDAYRDUXUGLJR-UHFFFAOYSA-N 493.603 6.459 0 40 JKAB COc1ccccc1CCCC(=O)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643567087 RRLCJIHACOSIME-URLMMPGGSA-N 497.683 5.896 0 40 JKAB CC(C)(C)OC(=O)COC[C@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 1772714838 ZOJBMYZJHTVRJA-HHHXNRCGSA-N 489.612 5.159 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2ccc(Cl)cc2)C1 643971 IXXRLHHWHCSWPS-AWEZNQCLSA-N 456.995 6.650 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccc(C)c(C)c4)ccc3o2)cc1Br 659030 NBXCWTWZRQYAPI-UHFFFAOYSA-N 451.320 6.135 0 40 JKAB CN(C(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)C1CCCCC1 674919 BEBLVLNOAXBWHV-MSOLQXFVSA-N 485.348 5.711 0 40 JKAB CCc1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 829553 IRPXSONBYRSNJR-UHFFFAOYSA-N 450.873 5.945 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2C)c(Br)c1 915454 DFIIYCGQNNWGAF-UHFFFAOYSA-N 496.228 5.046 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2 922422 VWFWOKSHKNIAQY-XMMPIXPASA-N 482.627 5.304 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2ccco2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c(C)c1 923407 OKIUXJOSYZMAIH-UHFFFAOYSA-N 464.587 5.054 0 40 JKAB O=C(CSc1nnc(-c2cccs2)o1)N1N=C(c2ccccc2)C[C@H]1c1ccc(Cl)cc1 1016901 AUBYEFXBJOJFSC-IBGZPJMESA-N 481.002 5.922 0 40 JKAB CC1(C)CC(=O)c2c(nc3sc(C(=O)Nc4ccccc4F)c(N)c3c2-c2ccccc2)C1 1106293 ISJBPPVAUKWYEV-UHFFFAOYSA-N 459.546 6.092 0 40 JKAB COc1cc2cc(CN(Cc3ccc(F)cc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC 1335759 ZCZCGMUNIZUPEQ-UHFFFAOYSA-N 479.483 5.058 0 40 JKAB c1ccc(CSc2ncnc3sc4c(c23)C[C@H](c2ccccc2)S[C@@H]4c2ccccc2)cc1 1825454 XVCJMPGBXGCRBV-ILBGXUMGSA-N 482.699 8.104 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1 1839774 KKSBFWADNHJWFL-UHFFFAOYSA-N 463.603 5.142 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccccc2)c(C)c1 2074142 PUOGWPSGZITQPE-UHFFFAOYSA-N 485.657 6.152 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)NCCc4ccccc4)c23)CO1 2222622 DKDMPTZUEYOMLB-HSZRJFAPSA-N 473.689 5.106 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)C(c1ccccc1)c1ccccc1 2230404 GICCHWCNHVMNHW-UHFFFAOYSA-N 475.592 5.420 0 40 JKAB CSc1nc(SCC(=O)c2ccc(Br)cc2)c2c3c(sc2n1)COC(C)(C)C3 2240624 LUPWUNGYZMNDDH-UHFFFAOYSA-N 495.489 6.002 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)cc2Cl)cc1 2273786 ZOYLXNNOCCOXRM-UHFFFAOYSA-N 459.358 5.789 0 40 JKAB COc1ccc(-c2cn3c(C(=O)Nc4cccc(C)c4)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1 2357838 WUSUVZQGFXAGBA-UHFFFAOYSA-N 493.582 7.120 0 40 JKAB CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3cccc(C(F)(F)F)c3)cc2oc1=O 2367754 OKCXOOXPBWSGGO-UHFFFAOYSA-N 468.855 5.848 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2nc3c(cc2c(=O)n1-c1cccc(Cl)c1)CCCC3 2403446 JJKOSFXPAHCKKR-UHFFFAOYSA-N 491.016 5.352 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 2434204 UIDFNTXWGKLQLM-XMMPIXPASA-N 498.560 5.950 0 40 JKAB CCCn1nc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c2cc3ccc(C)cc3nc21 2451390 VFZUTKRKGDPLNS-UHFFFAOYSA-N 476.577 5.751 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 2504465 WIUSAWAMNFLNRM-UHFFFAOYSA-N 460.378 5.106 0 40 JKAB aggregator COc1cc2c(cc1NC(=O)[C@@H](C)Sc1nnc(Nc3ccccc3F)s1)oc1ccccc12 2637862 JFAUAXNFTNWIRW-CYBMUJFWSA-N 494.573 6.448 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccccc3)nc3c([nH]c4ccccc43)c2=O)c1 2720698 VYTKYUPLGZUWDA-UHFFFAOYSA-N 454.555 5.215 0 40 JKAB O=C(CSc1ccc(Br)c2cccc(Cl)c12)Nc1cccc2cnccc12 3234020 UTJUFSIRSDYAHG-UHFFFAOYSA-N 457.780 6.535 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)C(=O)NCc1ccccc1 3285034 PUDNGFLRCKFEEG-LJQANCHMSA-N 462.663 6.155 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1ccc(NC(=O)c2ccccc2OC)cc1 3358029 YGILPWFXUURIFD-OAHLLOKOSA-N 454.910 5.016 0 40 JKAB CCOC(=O)Cc1csc(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1 3367344 CLBJQMTZGPIPLW-UHFFFAOYSA-N 483.640 5.565 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)n(-c2ccccc2)n1 3391083 BXBGQJOQCODMRY-UHFFFAOYSA-N 472.618 5.359 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 3643811 WAJAXXQHENRGBF-FQEVSTJZSA-N 461.543 5.307 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)c1 3670676 BZUGNHQHRFHEGD-UHFFFAOYSA-N 471.170 5.144 0 40 JKAB CO[C@]12C(=Nc3ccccc31)[C@@H](c1ccccc1)[C@@H](c1ccccc1)[C@]21C(=O)c2ccccc2N1C 4043776 FKMVZEYQIQFFGM-LAMLPGAKSA-N 470.572 6.267 0 40 JKAB Cc1c(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)oc2ccccc12 4090561 ZCWIOZFOOBIEGO-UHFFFAOYSA-N 463.946 5.774 0 40 JKAB Cc1ccc2nc(NC(=O)COc3ccc(Br)cc3Br)sc2c1 4290495 QTXOOPQFMRFQGQ-UHFFFAOYSA-N 456.159 5.147 0 40 JKAB COc1ccc(-c2oc3ncn4nc(-c5ccccc5O)nc4c3c2-c2ccc(OC)cc2)cc1 6039974 BFFQLTACGDMXHV-UHFFFAOYSA-N 464.481 5.594 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3nc4ccc(C)cc4cc3c2N)sc(C(C)=O)c1C 6089494 ULJQYOIPMQQYOA-UHFFFAOYSA-N 467.572 5.342 0 40 JKAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2nc3c(C)cccc3cc2C)cc1 6134550 ICBXGSZNJOFWKR-JOCHJYFZSA-N 497.686 5.536 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(C)c(C)c4)nc3c2)cc1Br 6601803 NHKQIHMQMKSMDL-UHFFFAOYSA-N 465.351 5.451 0 40 JKAB Cc1cc(OCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)ccc1Cl 8756180 OVWOJFLJBWQZKE-GOSISDBHSA-N 463.940 5.737 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 8770179 GNVPMRLEJAEQFJ-UHFFFAOYSA-N 459.811 6.576 0 40 JKAB COc1ccc2c(-c3cc4ccc(OCc5c(F)cccc5F)cc4oc3=O)cc(=O)oc2c1 8791280 KBLRLMOXZAZJKB-UHFFFAOYSA-N 462.404 5.432 0 40 JKAB biogenic COc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc3ccc(F)c(Cl)c3)n2)cc1 8815560 DPLXUULBFYNQFP-UHFFFAOYSA-N 489.313 6.696 0 40 JKAB COc1c(C(=O)NC(=S)Nc2nc3ccc(F)cc3s2)cc2ccccc2c1Br 8893929 PNIWYSBODVXDID-UHFFFAOYSA-N 490.379 5.487 0 40 JKAB CCn1c(SCC(=O)NCCSc2ccccc2)nc2scc(-c3cccs3)c2c1=O 9126452 QLOGBFRAMDLNCB-UHFFFAOYSA-N 487.697 5.207 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1 9128931 UWENWYASGAPQAI-UHFFFAOYSA-N 495.626 5.161 0 40 JKAB COc1cccc(CNC(=O)Cc2c(C)c3cc4c(-c5ccc(F)cc5)coc4cc3oc2=O)c1 9199182 IWNUFBIMFQYJPO-UHFFFAOYSA-N 471.484 5.521 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(c1cccc(C)n1)C3=O 9210644 BTJZCZWQKVNERD-OAQYLSRUSA-N 461.315 5.317 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 9238198 QRYFSPQPLDLCJA-RTWAWAEBSA-N 495.530 5.670 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238355 HDBGOZYIRDSJPA-WOJBJXKFSA-N 499.493 5.501 0 40 JKAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(C(C)C)cc2)cc1 9288555 IJTUUBGIEKECMN-AREMUKBSSA-N 452.558 6.096 0 40 JKAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1cccc(Cl)c1C)S2 9295078 OWZNGSYGJCHFMQ-RTWAWAEBSA-N 456.015 5.153 0 40 JKAB Cc1ccc(S(=O)(=O)n2nc(/C=C/c3ccc(Br)cc3)nc2-c2ccccc2O)cc1 9306864 UOLLRQVMZLHGJI-XNTDXEJSSA-N 496.386 5.129 0 40 JKAB Cc1ccc(Cn2cc(SCC(=O)Nc3ccccc3C(F)(F)F)c3ccccc32)cc1 9391745 JPRYLJAKVVRHBO-UHFFFAOYSA-N 454.517 6.748 0 40 JKAB Cc1oc2cc(OC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)ccc2c(=O)c1Oc1ccccc1 9553601 HPZDKVUVDMLHFP-DEOSSOPVSA-N 499.519 5.600 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(F)(F)F)s2)c(C)c1 9600076 LAEUNSGGNYLLQC-UHFFFAOYSA-N 480.537 5.465 0 40 JKAB COc1cc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)ccc1OCc1ccc(Cl)cc1 9601305 CDUZZFKBOISBEB-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9640043 PNDISOHRFSAOPA-UHFFFAOYSA-N 499.951 5.520 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(Cc4ccccc4)o3)c2C)cc1 9729102 GGASIOXCDGVSJE-UHFFFAOYSA-N 461.587 5.305 0 40 JKAB O=C(Cc1csc(-c2cccc(Cl)c2)n1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9960144 BVSSRONKOPSJSR-UHFFFAOYSA-N 463.872 5.244 0 40 JKAB COc1ccc(-c2cc(NC(=O)CNC(=O)c3sc4ccccc4c3Cl)ccc2OC)cc1 10215865 HGAJMDRMFNONOX-UHFFFAOYSA-N 480.973 5.607 0 40 JKAB O=C(CSc1nnc(Cc2ccc(Br)cc2)o1)Nc1cccc2ccccc12 10475626 FCDPRWJBWWFUCR-UHFFFAOYSA-N 454.349 5.307 0 40 JKAB Cc1c(Cl)cccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692554 CRXPKNBUFYKJEA-UHFFFAOYSA-N 475.825 5.136 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)c1cccc3ccccc13)CC2 11726253 LXFHWKJSFNRTQE-NDEPHWFRSA-N 481.592 6.292 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)ccc3c2N)sc(C)c1C 12249696 DDTKCVXJHGVFEK-UHFFFAOYSA-N 486.018 6.306 0 40 JKAB CC[C@H](C)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 12476939 ACWPYFHVBQWNIU-KMRXNPHXSA-N 489.685 6.423 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)cc1 12478458 SNCBEMFFVWGKNY-AREMUKBSSA-N 474.557 5.149 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3cc(C)c4cc(C)cc(C)c4n3)[C@@H](c3ccco3)C2)cc1 12546864 ZCHQYWYQXPEZPF-XMMPIXPASA-N 485.609 6.232 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccccc1 12554252 IVWAKWGEFFZXFE-HHHXNRCGSA-N 487.588 6.527 0 40 JKAB CC(=O)N[C@H](CC(=O)N(Cc1ccc(F)cc1)c1nc(-c2ccccc2)cs1)c1ccccc1 12594731 WCBJZXHTVGJJNS-XMMPIXPASA-N 473.573 5.750 0 40 JKAB Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4ccc(C)cc4nc3s2)c1 12635867 UPLUXMPJBPCACP-UHFFFAOYSA-N 471.626 6.080 0 40 JKAB COCCCN(C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)c1nc(-c2ccccc2)cs1 12711654 YQQKDLUBHBONKZ-UHFFFAOYSA-N 488.638 6.202 0 40 JKAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(Cc3cccs3)n1C1CCCCC1)OCO2 12729949 UKWLFFLXRWWHSG-UHFFFAOYSA-N 498.630 5.098 0 40 JKAB COc1ccc([C@@H](CNC(=O)CSc2nc3ccccc3o2)c2c[nH]c3ccccc23)cc1 12846110 NSNYJBWOECPQAK-HXUWFJFHSA-N 457.555 5.358 0 40 JKAB Cc1cccc(Cc2cnc(NC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3Cl)OC4=O)s2)c1 12861388 FNTOXWBNVHCDOU-DEOSSOPVSA-N 488.996 6.402 0 40 JKAB Cc1ccc2c(-c3oc4ccccc4c3NC(=O)c3ccc4c(c3)OCO4)cc(=O)oc2c1C 12894966 BXVQBFMECKITQS-UHFFFAOYSA-N 453.450 5.804 0 40 JKAB biogenic Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1 12929198 BBTDBNLZGUAJOI-UHFFFAOYSA-N 458.505 5.675 0 40 JKAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)N1N=C(c2cccs2)C[C@H]1c1ccco1 13014714 MVOHMUANWVYGAT-INIZCTEOSA-N 488.516 5.773 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)cc2)cc1OC 13026464 SZNWLUZLFNEBAC-RUZDIDTESA-N 462.546 5.052 0 40 JKAB CCCCN(C(=O)CSc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(F)cc1F)[C@@H](C)CC 13096451 WQZIVJUYINLJBI-HNNXBMFYSA-N 494.007 5.837 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@@H](C)C[C@@H](C)C1 13562433 SIUMYQXCQMFAED-BGYRXZFFSA-N 492.689 5.396 0 40 JKAB CC1(C)C[C@]2(CCO1)Oc1ccc(Br)cc1[C@H]1CC(c3cccc4ccccc34)=NN12 13617709 CFFYDAMLLGDXEE-BVAGGSTKSA-N 477.402 6.431 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 13871329 PKSVJXJDVOZNDI-CQSZACIVSA-N 464.513 5.267 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)ccc1OCCOc1cc(C)cc(C)c1 13941826 AIVHJRSAUNSCMT-INIZCTEOSA-N 490.625 5.860 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1 14083501 KFHNRLZOQRIBAU-UHFFFAOYSA-N 488.588 5.289 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4Cl)cc3n2)cc1 14270914 BRJBPEJVLATHHL-UHFFFAOYSA-N 463.994 5.380 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)c3)nc2c1 14272360 QEIKCRARLGDAMZ-SDNWHVSQSA-N 468.940 7.677 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccc(NC(=O)c3ccccc3C(=O)c3ccccc3)cc2)c1C 14405318 ZNSIUEBXRDVBOQ-UHFFFAOYSA-N 494.595 6.036 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)c5cccc6ccccc56)cc4s3)cc(=O)n2o1 15864950 PMPBFIRRLODUSJ-UHFFFAOYSA-N 498.589 5.903 0 40 JKAB COc1ccc(C(=O)Oc2ccc([C@H]3N=C(O)c4c(sc5c4CC[C@H](C)C5)N3)cc2OC)cc1 15947858 VVTPZFGLPVEKBM-PSLXWICFSA-N 478.570 5.538 0 40 JKAB COc1cc(-c2c/c(=N\c3nc(-c4ccccc4)c(C)s3)c3ccccc3o2)cc(OC)c1OC 15978676 LQGDPSYVKJIJPU-XHLNEMQHSA-N 484.577 6.790 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4ccc(C(C)C)cc4)cc3n2)cc1 16193189 JEIQCEGMKGNLPA-UHFFFAOYSA-N 477.008 6.557 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)NC[C@@H]1CCC[C@@H](CNC(=O)Nc2ccc(Cl)cc2C)C1 16282561 WZPZSTGUSOJIMA-QZTJIDSGSA-N 477.436 6.360 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 16479580 GXMPQFBRTUWBND-UHFFFAOYSA-N 486.593 5.095 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(Oc2ccccc2)c1 16750355 WBOHROSVYPWLIQ-SANMLTNESA-N 469.537 5.946 0 40 JKAB C[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)CCC2 16920045 CNVLECUWISMTSP-CVEARBPZSA-N 470.042 5.151 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@@H]1c1ccccc1 17146807 JWLJDHHJTSNCOU-HSZRJFAPSA-N 486.369 5.655 0 40 JKAB O=C(COc1cccc2ccc(N3CCC(Cc4ccccc4)CC3)nc12)N1CCc2ccccc21 17178716 ZJQBNFAMSBEUOL-UHFFFAOYSA-N 477.608 5.662 0 40 JKAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N(CC)Cc3ccccc3)cc2c1 19526621 HRXNQVAROLHLPL-AREMUKBSSA-N 486.620 5.030 0 40 JKAB CN1CCc2c(sc(NC(=O)c3ccc4ccccc4c3)c2-c2nc3ccccc3s2)C1 19942332 HPOGJPOPQGTCBC-UHFFFAOYSA-N 455.608 6.418 0 40 JKAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)C1 20106019 VPRBACHVRVQXAN-QFIPXVFZSA-N 468.641 6.699 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c2ccccc2)cc1 20461005 PZETULBJTIPHLF-NDEPHWFRSA-N 484.621 5.481 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OC 20486127 VMFDVMQIRGGYHD-OAHLLOKOSA-N 455.963 5.708 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20489509 WNINDBNEBVRWFO-LJQANCHMSA-N 487.021 5.120 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(OCC(C)C)cc4)cc3n2)cc1Cl 20610855 AYAPHNTWKMWNLJ-UHFFFAOYSA-N 450.926 5.370 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cc(-c3nc4ncccc4o3)cc(Cl)c2OC)cc1Cl 20611402 GCTAWRYLMSODPG-UHFFFAOYSA-N 478.719 6.120 0 40 JKAB CCOc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 21005526 MPCPEISHFGQSAF-XMMPIXPASA-N 458.949 6.016 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc3c(-c4ccccc4)cn(C)c3c2=O)cc1 21147394 SMSBFRVDZQMLSG-UHFFFAOYSA-N 494.620 5.684 0 40 JKAB CC[C@@H](C)N(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22256174 FLUNPANPDZGRHI-IRLDBZIGSA-N 462.594 5.097 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430867 FLPKWIZOEGETEV-QHCPKHFHSA-N 456.995 5.111 0 40 JKAB CCOc1cc([C@H]2Nc3ccccc3SC3=C2C(=O)N(c2ccc(Cl)cc2)C3=O)ccc1O 22715482 GIGZKZMPALCMKD-JOCHJYFZSA-N 478.957 5.531 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cc(Cl)ccc2Cl)cc1 22757599 XVBMVWODBCEVKC-UHFFFAOYSA-N 497.205 7.324 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(Cc1ccccc1)C2 23153708 JRPLXWITOAKQQK-UHFFFAOYSA-N 496.632 6.402 0 40 JKAB O=C(Nc1ccccn1)c1nc(SCc2ccc(Cl)cc2)ncc1Sc1ccccc1 28292910 OKDUJBCFPPVWHW-UHFFFAOYSA-N 465.003 6.221 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1 33000728 BMUCISYLRHZOAE-UHFFFAOYSA-N 484.002 5.941 0 40 JKAB Cc1ccc(-c2ccc(SCc3nc(-c4ccccc4Br)no3)nn2)cc1C 33022087 YHPYDUXWWWBWSX-UHFFFAOYSA-N 453.365 5.865 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)c2c(C(=O)N3CCCC3)cnc3ccc(Cl)cc23)cc1 33249374 ARJKNGBFKNCKDU-UHFFFAOYSA-N 456.995 5.255 0 40 JKAB COc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1ccccc1F 33575317 VQNNOKRMAOEJIU-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 33733129 VXEPOBHNRFJPTM-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 33750905 RVHVLKRWBIBNNR-NRFANRHFSA-N 458.942 5.826 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5cc(Cl)ccc5o4)c3)o2)cc1C 35127398 DUGRNUXPAHMNDA-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2Br)C(C(=O)OC(C)(C)C)=C(C)N1 35181711 MDPZAQSEKRKEED-UHFFFAOYSA-N 464.400 5.367 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 39556852 DSQQILYBYNIUSO-WGOQTCKBSA-N 477.951 6.594 0 40 JKAB Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)c2)c1 41091600 QJJOOAXPXDZSKG-UHFFFAOYSA-N 474.516 6.273 0 40 JKAB CC[C@@H](C(=O)N[C@H](c1ccccc1)c1ccccc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 44946620 XIEYZZOPSKNLJP-IZZNHLLZSA-N 464.631 5.062 0 40 JKAB CCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1NC(=O)CSCc1c(C)noc1C 45452568 ARQURMIAORUCFY-UHFFFAOYSA-N 490.603 5.086 0 40 JKAB CCCn1c(CNc2ccccc2CN(C)C2CCCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21 45521141 RMRLQXVYHXJEJO-UHFFFAOYSA-N 497.709 5.073 0 40 JKAB CCN(CCCNC(=O)C1CCN(c2ccc(Sc3ccc(C)cc3)nn2)CC1)c1ccccc1 45921382 UPYCGYGANDTIGU-UHFFFAOYSA-N 489.689 5.185 0 40 JKAB C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 55398668 JXSVIVRDWWRQRT-YFXOOYAQSA-N 488.709 5.033 0 40 JKAB biogenic,in-vitro O=c1c2sc3ncccc3c2nc(SCc2ccc(Cl)cc2)n1CCc1ccccc1 64700040 YJIDBALHJRSGIL-UHFFFAOYSA-N 464.015 6.195 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(c2nc3c(-c4ccccc4)nnn3c3ccccc23)CC1 67263353 AJMOOAFREODWHU-UHFFFAOYSA-N 454.965 5.233 0 40 JKAB CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc21 95115699 KRNQDZZSOWYPBM-PIKZIKFNSA-N 455.602 6.142 0 40 JKAB CCOC(=O)c1sc(N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(OC)cc2)nc1C 96319010 OGZSOAUPGQTDAR-OAQYLSRUSA-N 451.548 5.001 0 40 JKAB C[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 100462102 ARJHZMLXKSXNKK-HWJGEBQJSA-N 467.952 5.666 0 40 JKAB Cc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1Cl 101353271 OUIDJRKEZKZSPB-HWBMXIPRSA-N 482.367 5.936 0 40 JKAB COc1cc([C@@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc(OC)c1OC 102675583 STTNWIVVSZXGGE-JOCHJYFZSA-N 478.574 5.268 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1C 102700126 VKVKBVQYPQPHFH-XPWALMASSA-N 477.358 5.117 0 40 JKAB COc1cc([C@H]2C3=C(O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3onc(C)c32)ccc1O 102719234 YAVWQQZUWONIIK-UPCLLVRISA-N 462.502 5.322 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1cccc(C)c1 106697207 PHQVHHXOEGUPAV-MYYYXRDXSA-N 477.557 6.348 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(-c4nc5ccccc5o4)ccc3C)o2)cc1C 108921557 GYYBWIDIFSPPCP-UHFFFAOYSA-N 481.577 6.807 0 40 JKAB CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](OC(=O)CCC)[C@H](NC(C)=O)[C@@]4(C)CC[C@@H]32)C1 118920912 JRXLFNJQTLWQPW-WTSOJBBTSA-N 487.681 5.488 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCCOC(N)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118934671 MUPXDISUYDKZGA-AJJPAQLRSA-N 475.758 7.588 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N1c2ccccc2Sc2ccccc21 216476520 BQUDLPHACMDPGD-UHFFFAOYSA-N 474.567 5.717 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222532512 MCXBAAUDRJFLLK-RLWLMLJZSA-N 466.666 5.647 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 222744870 UTBDHTOPOMOHCA-XMMPIXPASA-N 477.476 6.381 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC)cc1 222829109 JJFISBWSBLOKBA-AREMUKBSSA-N 497.466 5.875 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 223167241 GULUWOWCMLYKDL-IBGZPJMESA-N 495.845 5.203 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1C(C)C 223275129 HNTYQFMMSJYCTM-QFIPXVFZSA-N 494.657 5.508 0 40 JKAB O=C(NCc1cccnc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223363093 AIWPNJRZSSEVPJ-NDEPHWFRSA-N 483.999 5.364 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 223375353 PLGVHTNNHHUGIY-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 223424989 DQJHJULHGGEZAS-WXVAWEFUSA-N 460.593 5.231 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 223455754 SWUOCRMIKUCQNT-RUZDIDTESA-N 499.051 5.489 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223692935 AHHYDKSSXVWIKL-DFHRPNOPSA-N 490.619 5.322 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223735444 GBVMDIJZXOMBOP-YADHBBJMSA-N 488.034 5.405 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 223774516 CTSOBQKXTPMHPW-ZEQRLZLVSA-N 494.041 6.665 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 223777938 ORVMJFLRLFAZQX-VWLOTQADSA-N 499.438 5.321 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 223797157 DYLWEBRJYQIANX-HSZRJFAPSA-N 477.070 5.306 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1 223921713 ITMKYXBHOAMGSZ-SFHVURJKSA-N 477.468 5.016 0 40 JKAB COCc1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 224122770 GHBIGYCYKZULDI-RUZDIDTESA-N 466.990 5.513 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(F)cccc1Cl 224156917 YQYNBVVEDITOIO-CQSZACIVSA-N 483.809 5.116 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224251039 TXEXFFFJXSGZKY-MUUNZHRXSA-N 470.657 5.709 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 224288863 JAXITKHQXSSRNK-VWLOTQADSA-N 499.051 5.738 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 224560343 JAZOOYDTNUAVDH-DNQXCXABSA-N 495.435 6.365 0 40 JKAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224628735 CFQUYMDMVULPTA-NRFANRHFSA-N 467.462 5.213 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC1CCCCC1 224703764 UWZMVLAHGQQJFL-SFHVURJKSA-N 461.433 5.711 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224729637 OZIVZIPTQHQDHV-JOCHJYFZSA-N 479.448 5.569 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(Br)cs1 224859751 QUSLSSIPLHVAEF-IAGOWNOFSA-N 466.813 5.442 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NCC(C)C)cc1 224869988 FWSLSJWEXUNBQW-HSZRJFAPSA-N 479.448 5.514 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224889649 MAURAOYOSZFOJY-HNNXBMFYSA-N 485.311 5.075 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224911951 VZXAJUGHKFLKKB-CYBMUJFWSA-N 476.231 5.786 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1)c1ccccc1F 224975653 NGYZOKAWOVGZEM-UHFFFAOYSA-N 481.593 5.035 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225006368 WOSKVJQVPGQGKD-MRXNPFEDSA-N 483.461 5.179 0 40 JKAB Fc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225051473 BXWLUTRDKAPXEM-UIOOFZCWSA-N 471.605 5.486 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 225154618 JYCCLMKHOWFOAC-FQEVSTJZSA-N 495.845 5.123 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 225204602 NPOUFHJJMZQGLZ-DLBZAZTESA-N 451.007 5.044 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225247261 QEBJQPHITAKLCW-LJAQVGFWSA-N 484.640 5.463 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 225604509 JZQUQBZCZHEFBG-INIZCTEOSA-N 498.410 5.049 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 225643499 DWNYGJJIFZDSAX-AREMUKBSSA-N 495.088 5.576 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225664656 BLBLNJDDVAVNDR-INIZCTEOSA-N 483.461 5.177 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 225692286 BOUAIVDZGCHNEZ-INIZCTEOSA-N 485.452 5.555 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 225694988 DRVYVNMCCFIBDB-YCRPNKLZSA-N 469.840 5.911 0 40 JKAB C[C@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225918445 FGXQDVIDAGZVQP-FQEVSTJZSA-N 499.640 6.252 0 40 JKAB COc1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225979428 KFKHMILHYJQNEJ-UHFFFAOYSA-N 474.074 5.317 0 40 JKAB COc1ccc([C@@H](CC(=O)c2ccc(Br)cc2)N2CCN(c3ccccc3)CC2)cc1 226761252 SAWVUKDENDAEIS-RUZDIDTESA-N 479.418 5.594 0 40 JKAB COc1cccc(-c2cc(-c3ccc(C)cc3OCC(=O)O)nn2-c2cccc(Cl)c2)c1OC 257205512 AZKYOECLFUGOPV-UHFFFAOYSA-N 478.932 5.649 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)cc1 260922747 RLCRKUDSSSBCBI-NLSFWIRASA-N 451.617 5.286 0 40 JKAB O=C1CS[C@H](c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)N1c1ccc(Cl)cc1 408557628 PUTCHAXVWOBVEL-JOCHJYFZSA-N 464.801 7.004 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408631682 AJJIGDUKYOFMBO-ZDLGFXPLSA-N 492.771 6.910 0 40 JKAB O=C(Nc1ccc(Br)cc1Cl)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408639598 GBFJWDXCHIXNKN-SECBINFHSA-N 462.558 5.401 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1Cl)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408658423 OBKFWMSKVABBHJ-TUUBTQOTSA-N 489.185 6.091 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc3ccccc23)c1C 408661779 HQYIFSFJOIJLGY-UHFFFAOYSA-N 483.362 5.120 0 40 JKAB Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)cc2)c1C 408680275 HLQCFYBCFOOBPT-AGTZKDDFSA-N 498.582 5.952 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(NC(=O)c4ccc(C)cc4)cc3)C(=O)[C@@H]2C1 408680922 INJVPFJLKJENDV-ILBGXUMGSA-N 493.563 5.345 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1 408694549 KFTRAJLDVYZNRT-UHFFFAOYSA-N 450.473 6.118 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)nc1-c1cccc(Cl)c1 408696707 BJINQHGWGWTIDR-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2cccc(Cl)c2C)cc1 408699625 YGPXVOGKKUQIPV-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1ccc(C)c(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@@H](c4ccccc4)[C@@H]3C2=O)c1 408731313 JRQRVOWGGSFFEH-IMYHUDGHSA-N 499.566 5.978 0 40 JKAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCc3ccc(Cl)cc3)sc2c1 408751099 WKTYMYRGOSOJMS-IAGOWNOFSA-N 461.008 6.072 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@@H](c1cc3c(cc1Br)OCO3)N2 408994593 GSBXBJIZSVDZMP-PDIWNELESA-N 464.315 5.347 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1 409004111 WPVQEDYAZFNGHC-ACJLOTCBSA-N 453.764 5.382 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 409029240 XHHMXTCIUABAFS-UHFFFAOYSA-N 487.767 5.620 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Br)c(OCc2ccccc2)c(Br)c1 409119154 RNRKNFCWGIHCLE-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB Clc1ccccc1COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1Cl 409134913 QEPYGROTRZBCET-UHFFFAOYSA-N 450.365 7.977 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2cccc(Br)c2)C1=O 409153863 NUURKCZOEJOPCK-HMAPJEAMSA-N 482.399 6.628 0 40 JKAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCC(=O)c3cccc4ccccc34)cc2)cc1 409181967 HDZANAWDNQYKMW-UHFFFAOYSA-N 458.535 5.162 0 40 JKAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409219596 RZLQSGKSYXYYJL-UHFFFAOYSA-N 472.658 5.605 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C1=O 409241229 SEAAKCYCAFGEGW-RQZCQDPDSA-N 474.171 6.182 0 40 JKAB CSc1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 409273064 VCYQGXRCIUQTRY-UHFFFAOYSA-N 488.634 6.056 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367087 DTJHVYGJHOIUQC-UHFFFAOYSA-N 478.658 5.873 0 40 JKAB CC1(C)CCCN(CC(=O)NCc2ccc(Cl)cc2)Cc2cccnc2Oc2ccccc2OC1 643576078 VOCQHBYUMARGGQ-UHFFFAOYSA-N 494.035 5.845 0 40 JKAB O=C(CCC(F)(F)F)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582089 OAULXFKIHFILDF-QHCPKHFHSA-N 468.519 5.974 0 40 JKAB Brc1ccc2c(c1)C1(c3cc(Br)ccc3O2)c2ccccc2-c2ccccc21 1525713284 PJLHVYGIYQIGDV-UHFFFAOYSA-N 490.194 7.680 0 40 JKAB CCOc1cccc2cc(-c3nc(SCC(=O)Nc4ccccc4)c4ccccc4n3)c(=N)oc12 1775966633 QQGQVXWWBQLSFY-UHFFFAOYSA-N 482.565 5.652 0 40 JKAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=S)N1c1ccc(F)c(Cl)c1 625238 RDFYOHDWZPYYSG-GGAORHGYSA-N 461.949 5.608 0 40 JKAB biogenic CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 687346 IVXFQEBLPPSPAA-NRFANRHFSA-N 486.041 5.118 0 40 JKAB COc1ccc(O[C@H]2C(=O)N(c3ccc(C)c(Cl)c3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 729380 DFNXPNJTCPGUHH-DNQXCXABSA-N 453.922 5.210 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 825560 HMKINRFNEGYLPM-UHFFFAOYSA-N 465.262 6.283 0 40 JKAB O=C(NN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)OCc1ccc(Cl)cc1Cl 840506 NLRHSSZMRWGNMW-BWWMBTDCSA-N 493.346 5.027 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3cccc(C)c3)cc2c1 884748 UAKWFQIBLURZRJ-UHFFFAOYSA-N 463.628 5.696 0 40 JKAB COc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)ccc3[nH]c2=O)c(OC)c1 920037 XJEVOINMKBKDIZ-UHFFFAOYSA-N 479.627 5.314 0 40 JKAB COc1ccccc1NC(=S)N(Cc1ccco1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O 931562 JBBPOOUPLSMHJZ-UHFFFAOYSA-N 467.978 5.491 0 40 JKAB Cc1ccccc1[C@H](C(=O)NCc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccs1 1331582 HZIARBOQRGRHKO-MUUNZHRXSA-N 468.622 5.686 0 40 JKAB Cc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(F)cc2)cc1 1333118 HTSFBBMVGOXLCW-XMMPIXPASA-N 458.468 5.090 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccc(C)cc2)N(C(=O)Cc2cccs2)c2cccnc2)cc1 1354050 VCVMMGSJWSAZCA-HHHXNRCGSA-N 485.609 5.094 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccccc1F 1408985 YKLYNOHWRPFQOH-XBBWARJSSA-N 484.527 6.241 0 40 JKAB O=C(CC[C@@H](C(=O)Nc1ccccc1)C(O)(c1ccccc1)c1ccccc1)Nc1ccccc1 1704686 GATAHSFRVCDBOD-MHZLTWQESA-N 464.565 5.596 0 40 JKAB Cc1ccccc1-n1c(SCc2ccc(Cl)c(Cl)c2)nc2nc3c(cc2c1=O)CCCC3 1767178 UWGYGLHNUZSHET-UHFFFAOYSA-N 482.436 6.567 0 40 JKAB O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3Cl)c(C(F)(F)F)oc2c1)c1ccco1 1781913 KJGGNLGTGVOSKP-UHFFFAOYSA-N 469.198 6.598 0 40 JKAB CCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc2c1 1913168 LWRDONHYKZFFLP-NSHDSACASA-N 456.800 5.588 0 40 JKAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c(C)c(C)c12 2094834 OHKCVKFUMMOAMO-HXUWFJFHSA-N 451.519 5.109 0 40 JKAB biogenic O=C(CSc1nc2ccccc2o1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31 2141227 SILYZICKBSDIIT-VWLOTQADSA-N 485.653 6.842 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(SCc4ccccc4)n(Cc4ccccc4)c(=O)c23)C1 2183450 MQZHNSNMHUZSFB-OAQYLSRUSA-N 474.695 6.950 0 40 JKAB COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc3ccccc3c1)c1ccccc12 2184799 KDGZTRRNUXFUOJ-UHFFFAOYSA-N 489.549 5.652 0 40 JKAB CCOc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1 2198308 RICUMNGDNAAXAN-UHFFFAOYSA-N 489.619 7.371 0 40 JKAB c1ccc(Cn2c(-c3ccccc3)c(-c3ccccc3)c3c2ncn2nc(-c4cccs4)nc32)cc1 2225041 QUBGBPASANPXDH-UHFFFAOYSA-N 483.600 7.190 0 40 JKAB CCCCOC(=O)c1ccc(NP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1 2290342 YPVPZFPUTMANKY-UHFFFAOYSA-N 453.475 6.938 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2cccc(Cl)c2)cc1 2337652 XCVFFQIOFHILBR-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 2394933 VQKBHAHGOQSZLC-UHFFFAOYSA-N 490.951 5.105 0 40 JKAB CSc1nc(SCCCc2ccccc2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2407404 UZOCNOBPNDLSFT-UHFFFAOYSA-N 465.713 7.298 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 2409133 ATXDEDKBOFKTTG-SDHSZQHLSA-N 460.505 5.056 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1OC 2426477 UXDISLYGQJGDNI-NRFANRHFSA-N 462.527 5.023 0 40 JKAB CCOc1ccccc1Oc1coc2cc(OC(=O)c3c(OC)cccc3OC)ccc2c1=O 2427529 LISZFOKGPFLNNC-UHFFFAOYSA-N 462.454 5.220 0 40 JKAB biogenic O=C(CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccccc1)c1ccccc1 2675123 JYWFIUPCVZPWJA-UHFFFAOYSA-N 461.999 6.777 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc(NCc3ccc(Cl)cc3)c3ccccc3n2)c1 2933071 FSRWYZNLLHLFPW-UHFFFAOYSA-N 495.004 5.643 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(C)ccc4C)c3N2)cc1OC 3012517 NZJIIHLQIHDXMC-NQIIRXRSSA-N 474.483 5.430 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(C)ccc4C)c3N2)cc1OC 3012521 NZJIIHLQIHDXMC-RXVVDRJESA-N 474.483 5.430 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccccc1-c1ccccc1C(=O)Nc1cccc(Cl)c1 3147077 RAQPHAZXECCUPG-UHFFFAOYSA-N 461.348 7.165 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)OCC(=O)c1ccc(Cl)cc1Cl 3220052 BUDSKMVLKXJJBG-DHZHZOJOSA-N 483.376 6.347 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc4ccccc4c3)o2)c1 3239652 TWOHAFYPKJKFDW-UHFFFAOYSA-N 453.589 5.213 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)Nc1ccc(F)cc1 3274328 OHSBQDHRGMQBGH-UHFFFAOYSA-N 489.414 6.083 0 40 JKAB Cc1ccccc1-n1nc(C)c2c1N=C1C(Cl)=CC(Cl)=CN1[C@@H]2c1ccc(C(=O)O)cc1 3293409 VOMXZOJPVVRUSP-OAQYLSRUSA-N 465.340 5.839 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1Cl 3317238 DDKUBKCEPJJIQU-UHFFFAOYSA-N 456.901 5.601 0 40 JKAB COc1cc(/C=C/C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1OC 3331616 FEHKVAYPMCITFZ-DEIPZHPTSA-N 471.509 5.374 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)COc1ccccc1-c1ccccc1 3352990 RFWCAPYUPXPXAA-UHFFFAOYSA-N 482.536 5.641 0 40 JKAB CC[C@H](C)c1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3F)c3ccccc3n2)cc1 3360751 MHYSPTAFIMLQHL-INIZCTEOSA-N 492.497 6.628 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccccc4Cl)sc3n2)cc1 6246430 SESUIRIEOGDJHP-UHFFFAOYSA-N 469.997 7.427 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCCC4(CCCCC4)C3)cc2c1 6300997 HZHUFPMREIOKEI-AREMUKBSSA-N 488.680 5.772 0 40 JKAB CC[C@H](OC(=O)c1cc(-c2ccccc2)nc2c(C)cc(Br)cc12)C(=O)c1ccccc1 8383693 BVIGBMOXBCKCEG-DEOSSOPVSA-N 488.381 6.791 0 40 JKAB FC(F)(F)c1cccc(N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(Cl)cc2)c1 8427270 JTSBDXWREPFHMO-OAQYLSRUSA-N 479.727 7.477 0 40 JKAB CCOC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)c1cc(Cl)ccc1Cl 8456039 JWAFZGORCNKCJV-UHFFFAOYSA-N 470.377 7.304 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C)c(C)c2)c2ccccc23)c1 8604414 OCNSNHZTRZJBMH-UHFFFAOYSA-N 457.559 5.088 0 40 JKAB COc1ccc(CCNC(=O)Cc2c(C)c3cc4c(C(C)(C)C)coc4c(C)c3oc2=O)cc1OC 8612892 JTSSLMKOPIFEIQ-UHFFFAOYSA-N 491.584 5.372 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4c(s3)CCCC4)ccc2C)c(C)c1 8686673 PHFCEQZGCTWFBI-UHFFFAOYSA-N 454.617 5.605 0 40 JKAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2cccc3ccccc23)cc1 8753063 CNDSXDUBNLQUSX-SANMLTNESA-N 495.604 5.380 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3c(OC)cc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 8766490 UZGNASYUGPZPND-QPPBQGQZSA-N 493.357 5.487 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12 8767193 GVHAYVIYXKDIQR-XLHSGLJYSA-N 453.582 5.530 0 40 JKAB Cc1nc(C(=O)Nc2ccc(Cl)cc2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl 8773059 ZKFCNMAIPWGBPW-UHFFFAOYSA-N 474.175 6.229 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1F)c1ccccc1F 8810759 XJCAGQQCGCZJNY-UHFFFAOYSA-N 490.837 5.690 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(Cl)cc1Cl 8831989 VLBXROUAZXTYFN-UHFFFAOYSA-N 455.341 7.186 0 40 JKAB COc1ccc(C(=O)n2ccc(-c3cccc(OCc4ccc(Cl)cc4Cl)c3)n2)cc1 8857172 UNEFVGXKFXXGAU-UHFFFAOYSA-N 453.325 6.133 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1ccc2c(c1)OCCO2 8894385 HCQMRZKIFGVVSP-HNNXBMFYSA-N 485.009 5.604 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1Br 8902697 CXHVFWKAJOMBSI-UHFFFAOYSA-N 486.347 5.555 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(Cl)c(Cl)c1 8983336 AQNGWWSWZKQHSB-QRVIBDJDSA-N 497.403 5.741 0 40 JKAB CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccncc1)[C@]21C(=O)Nc2ccccc21 9015808 CDKPVMWAAKYWAN-PZTYDPALSA-N 491.591 5.060 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 9062418 LVCOHORXZGTCPO-VGOFMYFVSA-N 489.875 5.202 0 40 JKAB CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 9075526 JYHYKIMDUKQAET-AREMUKBSSA-N 491.016 6.215 0 40 JKAB Cc1cc(O)c(-c2n[nH]c3c2[C@H](c2cccc(Cl)c2)N(Cc2cccnc2)C3=O)cc1Cl 9123987 UQQNENLEEMNVAQ-QHCPKHFHSA-N 465.340 5.538 0 40 JKAB C/C=C(C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(C)/C=C(\C)C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C 9133276 UIUDUFUTTXCNJT-BIAHSYQLSA-N 469.666 6.794 0 40 JKAB biogenic Cc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 9161044 RNQKLGDMAOOFKH-OAQYLSRUSA-N 461.315 5.317 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)n1 9185044 ZAYZDZJBYQYNAR-UHFFFAOYSA-N 455.543 5.675 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nn(-c3ccc(C)cc3)ccc2=O)cc1 9205995 ISQCYBRRZUDLTM-UHFFFAOYSA-N 478.508 5.100 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(OC)cc2)cc1 9215827 KNDLDPXLVYTZFD-DEOSSOPVSA-N 475.928 5.252 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9237064 KAOMBEITWDFZNA-FGZHOGPDSA-N 492.004 5.395 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccc(C)c(C)c3)n2Cc2ccco2)c1 9245443 GBWLMKVZNSTBAR-FQEVSTJZSA-N 460.603 5.481 0 40 JKAB Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccc(Cl)cc2)cc1 9308402 KOZMOOOROFYFFA-UHFFFAOYSA-N 481.235 7.840 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2cccc(C)c2)cc1 9309507 IEGVUIROBNIBPB-UHFFFAOYSA-N 456.615 6.207 0 40 JKAB c1ccc(N2N=C(c3ccc(-c4cccs4)s3)C[C@@H]2c2ccc(-c3cccs3)s2)cc1 9310853 NZVIHALQBZFAHB-LJQANCHMSA-N 474.701 8.622 0 40 JKAB O=C(NCc1nnc(SCc2cccc(F)c2)n1Cc1ccccc1)C12CC3CC(CC(C3)C1)C2 9390898 BWXSNPZJRHPBOV-UHFFFAOYSA-N 490.648 5.590 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2Cc2ccco2)c1 9479453 PVLINSWGWWQRBF-UHFFFAOYSA-N 473.385 5.932 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)Cc3csc(-c4ccccc4Cl)n3)n2)cc1 9494444 MQGGXKVYQVBBLM-UHFFFAOYSA-N 483.018 5.404 0 40 JKAB Cc1cc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)c(C)cc1Cl 9529552 YZSJCCFPJKRALP-UHFFFAOYSA-N 456.999 5.205 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)cc1 9640104 APAVIUFCGQIHTP-UHFFFAOYSA-N 491.594 5.170 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@@H](C)c3ccccc3)nnc2-c2ccccc2OC)cc1 9669916 YDBXVBWPEYZSFJ-IBGZPJMESA-N 488.613 5.311 0 40 JKAB CCCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2c(oc3ccccc32)c1=O 9749603 MXSQQDPZIGMINB-UHFFFAOYSA-N 455.967 5.635 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc(OCc3ccccc3)c2)n2ncnc2N1 9892429 CMIQZKQOWFBRJB-XMMPIXPASA-N 471.948 5.438 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@@H](C)C(=O)Nc3ccc(C)c(C)c3)n2)cc1 9908107 KOHUEPPNBSECKS-NRFANRHFSA-N 481.604 6.032 0 40 JKAB CC(=O)Nc1cccc([C@@H](C)N(Cc2ccccc2)C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1 11089022 ZMZJRAXWRGBXLA-QGZVFWFLSA-N 486.540 5.045 0 40 JKAB O=C(C[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 11612553 MVVDXXQRKRNGLS-NRFANRHFSA-N 450.560 5.051 0 40 JKAB COc1ccc([C@@H](O)P(=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 11667425 ZOBOYBARNZZRMT-BMVAYXFESA-N 494.653 7.834 0 40 JKAB CCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 12195504 JLYGZSAKRXBBSH-NOZRDPDXSA-N 497.820 7.134 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccccc2)c1 12476218 IIFSKTVSLFSMGU-AREMUKBSSA-N 462.615 5.523 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2F)C(=O)c2ccco2)cc1OC 12478879 NDFXSLBXWLKVHM-SANMLTNESA-N 494.563 5.269 0 40 JKAB COc1ccc(CCN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1OC 12479760 NDZSBMKAZJZIJP-AREMUKBSSA-N 494.588 5.073 0 40 JKAB C[C@H](NC(=O)C(=Cc1ccc(OC(F)F)cc1)C(=O)N[C@H](C)c1ccccc1)c1ccccc1 12604399 DXRWLEFBLNWRBY-KDURUIRLSA-N 464.512 5.426 0 40 JKAB CCN(CC)CCCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc2ccccc2c1=O 12780540 LJWXSLAHBAVGOC-UHFFFAOYSA-N 493.460 5.166 0 40 JKAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(C2SCCCS2)cc1 12972281 RPJNWWMKFAYZKJ-UHFFFAOYSA-N 450.633 5.793 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)c3cc(C)n(CCc4ccccc4)c3C)c2n1 13031082 CQMLQKFJQQYWBV-UHFFFAOYSA-N 467.396 6.773 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)COc1ccc(Cl)c(C)c1)CC2 13042211 MXLSCAMIVBGWBT-DEOSSOPVSA-N 457.979 5.280 0 40 JKAB CC(C)C[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1ccccc1 13073023 TUZGQWLIKQUAEQ-PKTZIBPZSA-N 482.625 5.259 0 40 JKAB COc1ccc([C@H](CNc2nc(-c3cccnc3)nc3ccccc23)c2c[nH]c3ccccc23)cc1 13096396 NVBIMXOAFDPKMZ-VWLOTQADSA-N 471.564 6.426 0 40 JKAB COc1ccc(Cn2nnnc2SCc2csc(N(C(C)=O)c3c(C)cc(C)cc3C)n2)cc1 13128236 OKAQCVXHZUISLJ-UHFFFAOYSA-N 494.646 5.089 0 40 JKAB CCOC(=O)[C@]1(c2c(-c3ccc(Cl)cc3)cc3ccccn23)Sc2ccccc2NC1=O 13138627 HGYJFOAAQQLIIT-RUZDIDTESA-N 462.958 5.763 0 40 JKAB COc1ccc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccc(C)cc2)cc1OC 13141839 POXHWZPJAZOVIH-UHFFFAOYSA-N 480.973 5.340 0 40 JKAB Cc1ncsc1CCOC(=O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12 13148793 VEFIFPXAAHAVHQ-UHFFFAOYSA-N 477.800 7.026 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)[C@H](c2nnnn2C2CCCC2)C(C)C)cc1 13498929 YBESMJQXDPSJHE-NDEPHWFRSA-N 498.675 5.954 0 40 JKAB CCOC(=O)[C@H]1CCCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(Cl)cc4)nn23)C1 13562726 LSFNZRVNCCAUFF-FQEVSTJZSA-N 460.965 5.496 0 40 JKAB Cc1ccccc1/C=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc(Cl)cc1 13661983 WKOUTVXWGYVEDJ-AWNIVKPZSA-N 498.751 6.123 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1c(F)cc(F)cc1Br 13946209 MGRCAPMWCIRFEI-VQHVLOKHSA-N 463.303 5.514 0 40 JKAB Clc1cnn(Cn2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)c1 13960675 DNERNNWYCLJVOY-UHFFFAOYSA-N 492.602 6.098 0 40 JKAB CCCC(=O)Nc1cccc(NC(=O)c2cc(Br)cc(Br)c2OC)c1 14273090 FKUOWXWUFYFDIV-UHFFFAOYSA-N 470.161 5.211 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 14277656 UMXBYXQAVZMOHP-UHFFFAOYSA-N 499.806 8.436 0 40 JKAB CCC[C@H](C)NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 14411595 JSJTVROPUDRXBX-HNNXBMFYSA-N 476.948 5.167 0 40 JKAB COc1cc(Br)c(CC(=O)O[C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)cc1OC 14636999 NGPZGMQUUDKVFR-XMMPIXPASA-N 498.373 5.240 0 40 JKAB C[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1 15947603 VQLLWOCKPOYQRC-PUAOIOHZSA-N 468.578 6.674 0 40 JKAB CCCCCCN(C(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)c1nc2ccccc2s1 16045110 PNLGBWZJKQTMLS-VWLOTQADSA-N 485.653 6.771 0 40 JKAB O=C(CCCCC(=O)NCc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl 16384947 ZIQHAHOUNAAXGA-UHFFFAOYSA-N 462.204 5.793 0 40 JKAB O=C(NCCCNC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1 16385449 FCNHHOGHOMOTCD-UHFFFAOYSA-N 450.153 5.634 0 40 JKAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 20036158 QTNTVMPZYUSZQW-IBGZPJMESA-N 452.576 5.073 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)c(C)s1 20066885 BZPFEBJXZIQMED-UHFFFAOYSA-N 488.594 5.148 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 20158687 BSCGVOKSECGGMD-UHFFFAOYSA-N 478.661 7.098 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccccc1 20459293 HCNLFDPSHBKNCO-XMMPIXPASA-N 450.604 5.170 0 40 JKAB CC(C)Cc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3cccc(F)c3)nc2s1 20582955 UJFYDUACEUXGIJ-UHFFFAOYSA-N 468.579 5.033 0 40 JKAB COc1ccccc1C(=O)Nc1ccccc1SCc1cc(=O)n2c(-c3ccccc3)csc2n1 20583317 PXZPRJNENMARJM-UHFFFAOYSA-N 499.617 5.976 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(Br)s3)c3ccccc32)c(C)c1 21343536 SDELQHNHIDUAGR-QHCPKHFHSA-N 470.388 5.135 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c(C)c1 22311541 SCSQKEXMYZISRT-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1ccc(Br)cc1 22704046 SSZPJZBYWZPCLP-UHFFFAOYSA-N 468.401 5.853 0 40 JKAB CCOc1c(Cl)cc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1OC 24445515 LAJSHHCMYADGKE-QHCPKHFHSA-N 488.005 5.614 0 40 JKAB CC(C)(C)c1ccc(/C=C/C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 27019496 RTDUCFJPGVZOAK-LWMHEAGWSA-N 485.559 5.519 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3Cl)CC2=O)c1 27792668 UOXGIMRSWDQRNZ-SFHVURJKSA-N 461.949 5.298 0 40 JKAB O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)C1CCN(C(=O)c2ccoc2)CC1 28197980 PWZIMFMIMMXSPW-UHFFFAOYSA-N 457.555 5.561 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccccc2NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1 30581008 RMRYXAMFRUULHF-UHFFFAOYSA-N 480.586 5.054 0 40 JKAB CC1=C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1 30883165 DSWSPJOWAXVTOY-QKDODKLFSA-N 485.676 5.659 0 40 JKAB biogenic,in-vitro COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cccc3c2O[C@H](C)[C@H]3C)cs1 32829459 CQISTQPMWIWZPY-HUUCEWRRSA-N 452.532 5.078 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3C)c(Br)c2)cc1Cl 33416741 ZEQPEQPMCKVFKP-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CC1CCN(C(=S)c2ccc(OCc3cccc4ccccc34)c(Br)c2)CC1 33721644 LOOWAOSOKIIKGR-UHFFFAOYSA-N 454.433 6.589 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)c1 33760519 PDMLRRXMUSASMB-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CCCC/N=C1\S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1CCCC 35041946 FFQNWTUJYDPHCN-ACWMPWAISA-N 457.039 6.792 0 40 JKAB CC(=O)Nc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)cc1 35042953 JUQBDRHNLKFWHY-NDENLUEZSA-N 482.359 5.750 0 40 JKAB O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(COc2ccc(OC(F)(F)F)cc2)o1 36360704 RDHBHEGWQPCWPN-UHFFFAOYSA-N 478.854 5.864 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3C[C@H](O)[C@@]2(O)C1 38972792 VOKRVQWGBJYQCH-NGYRYOBISA-N 462.715 6.125 0 40 JKAB biogenic Cc1nc(SCc2nc(-c3cccc(Br)c3)no2)nc(O)c1Cc1ccccc1 44168950 OMXOQADUMRVOQJ-UHFFFAOYSA-N 469.364 5.186 0 40 JKAB Cc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2nc(C)c(-c3ccccc3)c2n1 54274585 CGKKFULFLZSKNE-UHFFFAOYSA-N 477.612 5.367 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641799 UMXQFZFLECUFRE-MUUNZHRXSA-N 492.627 5.333 0 40 JKAB CCc1c(Br)c(N)c(Br)c2nc(-c3ccc(-c4ccccc4)cc3)oc12 73642770 DUZODJKBLXJBEG-UHFFFAOYSA-N 472.180 6.831 0 40 JKAB O=C(Nc1sc(-c2ccc(Oc3ccc(Cl)cc3)cc2)nc1-c1cccs1)c1ccccc1 82087292 DOEZKIVPGYRUGI-UHFFFAOYSA-N 489.021 8.237 0 40 JKAB Cc1ccc(N2C(=O)N(C(=O)c3ccc(Br)o3)[C@H]3C[C@@]2(C)Oc2ccccc23)cc1 100032846 XKWBEXYRQJZIQK-GAJHUEQPSA-N 467.319 5.673 0 40 JKAB O=C1Nc2ccc(Cl)cc2[C@]12C=C(c1ccc(Br)cc1)Nc1ccccc1S2 101070178 WZUJJAGZQHXJAK-JOCHJYFZSA-N 469.791 6.509 0 40 JKAB C[C@H](NP(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 102326136 GZELMMQFHZYUJO-ZEYZUQCFSA-N 460.385 8.154 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)C=C(O)[C@H]2[C@@H]1c1ccc(F)cc1 102435911 UUPLKWYRPMOBOB-VHEIIQRDSA-N 460.936 6.905 0 40 JKAB CSc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102759396 BTIOOIGGHNJAGI-YPAWHYETSA-N 450.947 5.113 0 40 JKAB COC(=O)c1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)cc1 102861131 UZIPHRBUNIWBGW-VWLOTQADSA-N 476.529 5.131 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)OC(=O)c3c4c(nc5ccccc35)/C(=C\c3ccco3)CC4)o2)cc1 105302489 YCOUWTSUGPOUNJ-KAKMCVKYSA-N 493.519 6.291 0 40 JKAB CCOc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl 108930138 KHLDPHINZRQWKZ-UHFFFAOYSA-N 489.262 6.505 0 40 JKAB C[C@H](Nc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 110555613 NIHUPTCLYMYRKC-OGNFBWPZSA-N 456.995 6.064 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118922774 KKCPUGZTVDPCFT-HHUNSXTKSA-N 488.756 9.379 0 40 JKAB COc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)cc1OC(C)C 222575105 TZYOKUIVBDELQU-SVIJTADQSA-N 462.413 5.229 0 40 JKAB COc1ccc(N(CC(=O)NCc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1Cl 222833124 LZICNLIKPHHOBC-UHFFFAOYSA-N 495.000 5.014 0 40 JKAB CCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223050741 HZVVOSXWANVEGF-XMMPIXPASA-N 469.412 5.660 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1 223091062 HQWBYDVJGSSFCU-SJORKVTESA-N 495.458 5.153 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(F)cccc1Cl 223091226 DXEMKKHHINTVJA-HZPDHXFCSA-N 468.997 5.183 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 223375167 NWNQKVNPRQPVHE-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccccc1 223376548 AUGVJJSQVDXIIB-ZEQRLZLVSA-N 479.436 6.352 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 223407617 AJVSLMIHWTXXFU-SANMLTNESA-N 463.021 5.276 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223411973 UFHPFKIGXXHPKQ-SXOMAYOGSA-N 483.641 5.125 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 223471284 IXDDLQVBIWLBSJ-ABYGYWHVSA-N 470.657 5.709 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 223493218 BWNAKWXGUQXBNS-HXUWFJFHSA-N 485.839 5.748 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223598883 ZASSNCNDSYDYMK-HFZDXXHNSA-N 463.021 5.437 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)cc1OCC 223806180 DNBJTZCEJAHKTQ-QFIPXVFZSA-N 480.649 5.201 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2ccc(Cl)cc2)c1 223960486 RBLXQLHMXNHERO-JCMHNJIXSA-N 471.047 5.530 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 223988588 UUSSHWRBLAEWTP-QFIPXVFZSA-N 465.421 5.268 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)c1 224037632 BTWUGJINXRDEDM-RPBOFIJWSA-N 499.548 5.034 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)C 224108525 QDRVBMDSJDIKPF-MUUNZHRXSA-N 486.656 5.664 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1 224114609 LJHIIHOPKKFEFH-INIZCTEOSA-N 495.458 5.153 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 224193308 AZXBIADTCSKMRR-VWLOTQADSA-N 497.466 6.091 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224340561 ITKBCPATKPKNOU-SFHVURJKSA-N 493.475 5.859 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1cccc(OC)c1 224588946 VYSZKNWKJBXSMX-UHFFFAOYSA-N 479.882 6.597 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 224643906 QFJXUUYKUJYNQT-IBGZPJMESA-N 459.055 5.439 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCCC1 224679288 LAJOZEQQNUGETI-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccc(OC)cc2)cc1 224756326 XWCCUQADWVTESC-IZZNHLLZSA-N 470.598 5.881 0 40 JKAB Cc1ccccc1CN(C(=O)CCSc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224769040 DNXORKSPHJUNPO-MHZLTWQESA-N 474.670 5.642 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)ccc1F 224893141 ACUSXHZFSYNFFI-ZEQRLZLVSA-N 480.971 6.289 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224947606 XDSFCEPCCLPWHS-HNNXBMFYSA-N 487.880 6.073 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1ccccc1 225042341 QBQJTTLFJUQDTB-VMPREFPWSA-N 495.696 6.023 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1NC(=O)C(C)(C)C 225098922 DUVIFMUBJGRQGF-BJKOFHAPSA-N 491.661 5.207 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 225542085 DEKCKXWKDOZOFE-WJOKGBTCSA-N 490.647 5.903 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 225615055 UKMMWDIHMIAVAM-QGZVFWFLSA-N 467.462 5.726 0 40 JKAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225679519 REUCOXAJAAIXDW-RUZDIDTESA-N 486.681 7.112 0 40 JKAB COc1ccc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc2c1 225870112 ASHFUMXQCNTRLC-UHFFFAOYSA-N 465.575 5.017 0 40 JKAB Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cc(Br)c2nc(N)sc2c1 226312289 NHVKNGJJTHTABS-UHFFFAOYSA-N 461.168 5.274 0 40 JKAB C[C@]1(NC(=O)Cc2ccccc2)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(Cl)c(F)c2)C1 257342859 ZQKFADGGOWHTRG-GSLIJJQTSA-N 472.387 6.843 0 40 JKAB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@@]12C 257373530 AAJIHHYEPHRIET-ORAZPFKKSA-N 456.711 6.629 0 40 JKAB endogenous,in-man CCOc1cc(C(=O)Nc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(C)cc1 408555268 WRCMNWAQSVEYIT-UHFFFAOYSA-N 488.809 6.949 0 40 JKAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2 408577139 WUQVAMCKKOJSTC-UHFFFAOYSA-N 493.456 5.274 0 40 JKAB Cc1c(Cl)cccc1NC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2F)cc2cc(Cl)ccc21 408583106 YXCWCMQJVQCGCM-UHFFFAOYSA-N 499.329 5.357 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 408615555 QOJJZSXCXVZQMS-MUUNZHRXSA-N 468.578 5.573 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 408632317 DFBIEBUEZWICKZ-ZDLGFXPLSA-N 493.755 7.175 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3)cc2)cc1C 408646802 UPHUVEVYKZYWNQ-QGZVFWFLSA-N 469.368 6.394 0 40 JKAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)cc1 408648326 XWAOWWBGTLMMLL-KRWDZBQOSA-N 495.373 5.632 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1Cl 408667233 PSQAMPHCIQIIAZ-WPSZSDGUSA-N 486.008 6.062 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 408669872 PGWOJCIVQDXFGG-UHFFFAOYSA-N 489.369 6.077 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408693233 SVXBNLHIYSDENU-FQEVSTJZSA-N 496.482 5.441 0 40 JKAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3)oc12 408703955 WWDAPAFITALLKA-UHFFFAOYSA-N 470.934 5.456 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@H](c4ccccc4)[C@@H]3C2=O)c(C)c1 408730077 FFLXXPAUAHDRRJ-KULMNKMISA-N 499.566 5.978 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cn(Cc4ccccc4F)c4ccccc34)S2)cc1 408772966 OHEXBBKQWKKRQG-SUAMDDGLSA-N 457.574 5.991 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)S1 408801532 UPHHLUMIBZWXJT-UHFFFAOYSA-N 455.899 5.070 0 40 JKAB COc1cc(/C=C2\N=C(c3sc4cc(Cl)cc(Cl)c4c3Cl)OC2=O)ccc1C 408972992 RCXMTFNMLCQTLC-ACAGNQJTSA-N 452.746 6.523 0 40 JKAB COc1ccc(N(C)C(=S)Oc2ccc(C(=O)Nc3ccc4nc5c(nc4c3)CCCC5)cc2)cc1 408975884 ORRPFESVVYHMCZ-UHFFFAOYSA-N 498.608 5.570 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2c(C)cc(C)cc2C)N[C@H]1c1cccc(Br)c1 408986704 DBGKIEDVXFSASJ-QFIPXVFZSA-N 487.463 6.145 0 40 JKAB Oc1nc(-c2ccc(Sc3nnnn3-c3ccccc3)o2)nc2sc3c(c12)CCCCC3 408994281 YYPPIGCPGUBSPQ-UHFFFAOYSA-N 462.560 5.053 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(Cl)cc3Cl)o2)c1 409004360 ASZMQBXKHZGYIY-CYBMUJFWSA-N 452.363 5.864 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(I)c1OCc1ccccc1F 409113932 HSDIERONLCZBJV-UHFFFAOYSA-N 491.344 6.247 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O 409158159 XMSFVRHGWSWKCL-PXLXIMEGSA-N 458.539 5.771 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(C)cc4)o3)C2=O)cc1 409158635 PBRVHEZUASXROI-MOSHPQCFSA-N 480.567 5.423 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 409178455 IKDXIUPRGLAAEI-RMTZWNOUSA-N 499.950 5.577 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(COc3cccc(C)c3)cc2)c2ccccc2)cc1 409182335 KBHZNOLAVLRMKU-LJAQVGFWSA-N 450.534 6.663 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O 409240885 QQYQMNCGZAEXLP-PCLIKHOPSA-N 456.567 5.916 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCC(=O)Nc1ccccc1 409271496 LODIUIWAXCGDNV-UHFFFAOYSA-N 475.770 5.741 0 40 JKAB COc1cccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 409273460 YGIVMOPQQXSIEP-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 409380749 HPJBAIKQMAZILC-OAQYLSRUSA-N 457.349 5.069 0 40 JKAB O=C(C[C@@H](c1ccc(Cl)cc1)n1cccc1)NCC1(Cc2nnc3ccccn23)CCCCC1 524734416 CJFNCKVCQLMUGO-QHCPKHFHSA-N 476.024 5.473 0 40 JKAB CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nnc(SCc4ccc(F)cc4)n3c2c1 575615960 MBNDOPHDLPKSFB-KRWDZBQOSA-N 495.624 5.050 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1 585265537 HXRVMQBHIDLSGD-HSZRJFAPSA-N 476.381 5.048 0 40 JKAB CC(C)Cc1nc(Cc2ccc(F)cc2Cl)c(C(=O)O)cc1-c1ccc(Br)cc1 585265637 VLWGIUJKVVBMRS-UHFFFAOYSA-N 476.773 6.791 0 40 JKAB O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1cccc(F)c1)CC2 643558175 LBQBITOLRZRJDX-UHFFFAOYSA-N 458.961 5.084 0 40 JKAB O=C(CN1CCCCCCOc2ccccc2Oc2ncccc2C1)NCCc1ccccc1Cl 643576702 SIEUOLJJOFOMTH-UHFFFAOYSA-N 494.035 5.641 0 40 JKAB CCCn1c(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)nc2ccccc21 643588670 GQSBGCFRXLHNGX-UHFFFAOYSA-N 488.676 5.292 0 40 JKAB COc1ccc(-c2nc(COc3nc(-c4cccc(Cl)c4)nc(C)c3CCO)c(C)o2)c(OC)c1 1889139282 LSZYXFVOXJZWER-UHFFFAOYSA-N 495.963 5.200 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)Cc2ccccc2Cl)cc1 622512 JGEAGYXDPRAZKL-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3c(Cl)cccc3Cl)n2)cc1 646613 IYCDNAXIXHSGAB-UHFFFAOYSA-N 488.318 6.209 0 40 JKAB O=C(NCc1cccnc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 866853 NAAMWXVWGCFBEP-NVXWUHKLSA-N 470.282 5.175 0 40 JKAB CCCc1nc2ccc(NC(=O)NCc3ccccc3)cc2c(=O)n1Cc1ccccc1Cl 930766 HUKLFWJXLUWCDC-UHFFFAOYSA-N 460.965 5.372 0 40 JKAB COc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 931830 XSPPYQUENBMOMU-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(CNc2c(C)cccc2C)n1-c1ccccc1 1224419 OEZGSAACPGMXPH-UHFFFAOYSA-N 457.603 5.535 0 40 JKAB CON(C)C=C(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 1383419 FSCYKZORJIGVRT-UHFFFAOYSA-N 463.148 5.255 0 40 JKAB O=C(Nc1ccccc1)[C@H](c1ccccc1)N(Nc1ccccc1Cl)c1ccccc1Cl 1723162 DHUVRDXIBQEFEL-VWLOTQADSA-N 462.380 7.207 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3c2=O)c1 1904826 XEYJZDYBPSNOFC-UHFFFAOYSA-N 474.818 6.785 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)cc1 2079537 MFTJQEXADOVWGL-MRXNPFEDSA-N 466.331 5.438 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2cccc(Cl)c2)cc1 2217855 DHPLTLXNXPXIHV-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CCCSc1nc(SCC(=O)c2ccccc2)c2c3c(sc2n1)CO[C@](C)(CC)C3 2220574 UGKWREGRWCNNHA-HSZRJFAPSA-N 458.674 6.410 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(Cl)cc3s2)c1 2227743 OMZWLGWPRWSXHK-QFIPXVFZSA-N 488.952 6.205 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc(C)cc4Br)c23)cc1 2265785 LBBILIPXCZZQDL-UHFFFAOYSA-N 484.444 6.468 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2S(=O)(=O)c1ccc(C)cc1 2274573 KUGKVACOMNKVLE-UHFFFAOYSA-N 463.671 6.357 0 40 JKAB Cc1oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc2c(=O)c1-c1ccc(Cl)cc1 2435674 MLZPAPNWVAIGPS-UHFFFAOYSA-N 481.935 7.759 0 40 JKAB biogenic Cc1sc2nc(SCC(=O)Nc3ccc(Cl)cc3)n(Cc3ccco3)c(=O)c2c1C 2448016 BSRYTIJPYMBZNC-UHFFFAOYSA-N 459.980 5.100 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)c(OC)c1 2643966 VWKKWADXWGIUQZ-UHFFFAOYSA-N 485.569 5.164 0 40 JKAB Brc1cc2c(c(CSc3ncnc4sccc34)c1)O[C@@H](c1ccccc1)OC2 2655073 YTPRTYNWGQJJQK-NRFANRHFSA-N 471.401 6.354 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)cc1 2720702 OLQLSSDFVDKJJK-UHFFFAOYSA-N 498.608 5.613 0 40 JKAB FC(F)Oc1ccccc1[C@@H]1C=C(c2ccccc2C(F)(F)F)Nc2nc3ccccc3n21 2919100 IAZRQLMQRTXLGP-FQEVSTJZSA-N 457.402 6.713 0 40 JKAB O=c1c(-c2nnc(SCc3ccc(Cl)cc3)o2)cccn1Cc1ccc(Cl)cc1Cl 3133784 FHNHTGPEEXYRQU-UHFFFAOYSA-N 478.788 6.199 0 40 JKAB CC(C)c1ccc(C2OCC3(CCC4(COC(c5ccc(C(C)C)cc5)OC4)C3=O)CO2)cc1 3187436 JLYIIYXFKUEZEB-UHFFFAOYSA-N 464.602 6.060 0 40 JKAB CCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1ccc(Br)cc1 3221622 MFNDYELWQBUXKF-UHFFFAOYSA-N 478.364 5.228 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)CSc1ccc(Br)cc1C 3235630 LMGZHMAHISJRBA-UHFFFAOYSA-N 450.398 5.156 0 40 JKAB CCN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 3253197 KBUXJHMLTNOYOH-UHFFFAOYSA-N 493.485 6.207 0 40 JKAB CC(C)c1ccc(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1 3284412 CFHGIFDHXJCAGU-UHFFFAOYSA-N 466.075 7.993 0 40 JKAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)C(c3ccccc3)c3ccccc3)cc12 3367649 SQMFAALCYFNVMQ-UHFFFAOYSA-N 469.585 6.455 0 40 JKAB C[C@H](Sc1nnc(C2CCCCC2)n1N)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 3408422 PDNUNUHIOVASGG-INIZCTEOSA-N 492.674 5.359 0 40 JKAB CCOC(=O)Cc1csc(SCc2nc3ccccc3c(-c3ccccc3)c2C(=O)OCC)n1 3451850 KQBNQKXYAQBSMQ-UHFFFAOYSA-N 492.622 5.933 0 40 JKAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12 3473341 IQNSFTZMQVZFAR-UHFFFAOYSA-N 485.594 5.003 0 40 JKAB CCCCNC(=O)CSc1nc2ccc(NC(=O)c3ccc(Br)cc3)cc2s1 3664017 SGLPQJWVTGDEFC-UHFFFAOYSA-N 478.437 5.320 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)n2)cc1 6146757 GGUNMJFUKTVNEN-UHFFFAOYSA-N 467.547 5.311 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3)c3c(N)c(C(=O)NCc4ccccc4)sc3n2)cc1 6157156 ROGCVAJGKUNBKR-UHFFFAOYSA-N 495.604 6.160 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)Nc1cccc(Cl)c1 6474754 HNKDLHOKTHEUNQ-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 6501242 NSSLGIILDWAHKW-PSQNISHLSA-N 475.588 6.101 0 40 JKAB COc1ccc(-n2c(/C=C3\C(=O)N(Cc4ccccc4)c4ccccc43)nc3ccccc3c2=O)cc1 8720948 JLNVMMREQHPQOG-XHPQRKPJSA-N 485.543 5.482 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2scc(-c3ccccc3)c2c1=O 8766821 KRWPXEJCHYATJH-UHFFFAOYSA-N 463.584 5.078 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1F)c1ccc(Cl)cc1Cl 8810607 IRLVNJJTVRDMKR-UHFFFAOYSA-N 473.397 5.776 0 40 JKAB Cc1cc2nc(-c3cccc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)c3)oc2cc1C 8899698 DYAKQBPBKSJTLN-UHFFFAOYSA-N 487.353 7.386 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1Cl 9015749 AIGNGZBCJBCISR-VQHVLOKHSA-N 483.380 6.031 0 40 JKAB Cc1cccc(-c2nc3c(c(SCc4ccccc4C)n2)Cc2c(CO)cnc(C)c2O3)c1 9116440 MVWLMGZEKITRIF-UHFFFAOYSA-N 455.583 5.945 0 40 JKAB CCc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238123 RUQAQYPLCUJWBY-YADHBBJMSA-N 476.005 5.559 0 40 JKAB COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc(Cl)c1OCc1ccc(F)cc1 9296154 MINWXNMAPTXCBM-BKUYFWCQSA-N 489.012 5.799 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(OCc2ccc(Br)cc2)cc1 9296163 MPJOVUXSXXFNOY-JCMHNJIXSA-N 485.447 5.761 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)NCCC(c1ccccc1)c1ccccc1 9316063 RLBDYIIZDDQAGX-UHFFFAOYSA-N 456.611 6.536 0 40 JKAB COc1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2COc2ccc(C(C)C)cc2)c1 9391334 ASFWAAVSSOMXOV-SANMLTNESA-N 475.585 5.654 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3C[C@H](C)C[C@@H](C)C3)cc21 9435497 ARUYTGZMQLMMKA-WOJBJXKFSA-N 498.664 5.873 0 40 JKAB Cc1noc(C)c1CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1 9562174 XTNDDAXDNCULQK-UHFFFAOYSA-N 465.629 6.066 0 40 JKAB Cc1ccc(Cl)c(NC(=O)COC(=O)CCCSc2nc3ccccc3s2)c1Cl 9634186 RTHMHEGVHSJUHP-UHFFFAOYSA-N 469.415 5.966 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](Sc1nncn1-c1ccccc1OC)c1ccccc1 9671084 DWRWAOFTGXACRG-QHCPKHFHSA-N 460.559 5.147 0 40 JKAB O=C([C@@H]1CCCC[C@@H]1c1nc2ccccc2s1)N1CCC(c2nc3ccccc3s2)CC1 9766203 HLFDIEFHMNVIQK-RBUKOAKNSA-N 461.656 6.586 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 9847508 LTABCMXZUGFXDF-UONOGXRCSA-N 496.439 5.305 0 40 JKAB O=C(CSc1nncn1-c1cccc(Cl)c1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9949845 LZERNKQXHICUSS-UHFFFAOYSA-N 456.955 5.083 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CCc1ncc(-c2ccc(Cl)cc2Cl)o1 11239357 GJVIOAHCEULCOJ-UHFFFAOYSA-N 466.752 5.298 0 40 JKAB COc1cccc([C@@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 11614369 CAMDVQCTQNUWFV-GOSISDBHSA-N 457.269 5.155 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCC45CC6CC(CC(C6)C4)C5)c3N2)cc1 12420611 RGTPODQVQVCXGT-CMHRMRHESA-N 488.554 5.498 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C)(C)C 12491589 VMVYKKGPLUNPQA-QFIPXVFZSA-N 491.032 5.028 0 40 JKAB COc1cccc(-c2nc3cc4c(cc3n2-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OCCO4)c1 12559848 QBSPVHGNILXQDG-UHFFFAOYSA-N 486.612 6.773 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)OCc1c(Cl)cccc1Cl 12619611 FVQVCLJVBVFNMW-UHFFFAOYSA-N 491.827 6.880 0 40 JKAB Cc1ccc(C)c(-n2c(SCc3cn4ccccc4n3)nc3cc(-c4ccccc4)sc3c2=O)c1 12659245 MZVQRKHNDLYMIQ-UHFFFAOYSA-N 494.645 6.671 0 40 JKAB CN(C(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)F)c(Cl)c1)C1CCCCC1 12797365 WPNAVIZKISKVIL-UHFFFAOYSA-N 482.980 6.077 0 40 JKAB COc1ccc(CN(CC(=O)Nc2cc3c(cc2Cl)OCO3)[C@@H](C)Cc2cccs2)cc1 12921443 KFSHSPYEWBVSES-INIZCTEOSA-N 472.994 5.211 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3c(C)[nH]c4ccccc34)n2-c2ccc(C)cc2)cc1 13109561 VXHGMQNMTNKXOS-UHFFFAOYSA-N 468.582 6.016 0 40 JKAB CC1=NN(Cc2ccccc2Cl)C(=O)[C@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@@H]12 13129316 LNMNQAQWQRXAOG-SHQCIBLASA-N 474.008 5.154 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)N3CCC(C)CC3)nc3sc4c(c3c2=O)CCCC4)cc1 13138123 PQCPORNNYBANNC-KRWDZBQOSA-N 497.686 5.074 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 13501210 CGUZTHHYTDSERG-HSZRJFAPSA-N 492.624 5.035 0 40 JKAB C[C@@H](NC(=O)COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2 13522508 COSHAZBMWNMJOU-IHAPDJFTSA-N 485.546 6.250 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CC[C@H](c1ccccc1)C2)c1ccc(Cl)cc1 13575560 MLIJTSBAUNGYCE-FQEVSTJZSA-N 455.941 6.200 0 40 JKAB CC[C@H](C(=O)Nc1ccc(CSc2ccccc2)cc1C)N(c1ccccc1)S(C)(=O)=O 13711343 YPOBOLLVQDTCDR-XMMPIXPASA-N 468.644 5.471 0 40 JKAB C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccc(Br)cc1 13942550 DZKQUPJOISQXRO-VGOFRKELSA-N 451.364 5.807 0 40 JKAB CCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCN(Cc1ccccc1)C2 14162679 FMBDVULHBZYHDG-UHFFFAOYSA-N 469.994 5.781 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCC[C@H]1c1nc2ccccc2s1 14182707 JKNKZQFXGKRDJD-FQEVSTJZSA-N 475.643 5.269 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(CC)cc4)nc3cc2C)c1 14270924 KWCTZIKDDVATHR-UHFFFAOYSA-N 473.602 5.207 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1c(C)cc(Br)cc1C 14274490 NBXPRVCNFHMBND-UHFFFAOYSA-N 486.229 5.272 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)NC(=O)C1CCCCC1 14358451 NVHVXPHFQAGLAD-MNDPQUGUSA-N 488.609 5.553 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2-c2ccccc2)c1 15022040 IAOFMEDDZWXJKT-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB COc1ccc([C@@H]2CC(=O)Nc3sc(C(=O)Nc4cccc(C(F)(F)F)c4)c(C)c32)cc1O 15106787 VDTXTCFNNIRNKS-HNNXBMFYSA-N 476.476 5.516 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)sc3c2CC[C@@H](C(C)(C)C)C3)c(C)c1 15946066 LCZWCOJJELPDHU-LJQANCHMSA-N 483.678 5.039 0 40 JKAB O=C(Cn1nc(COc2ccc(Cl)cc2Cl)oc1=S)c1ccc(Cl)c(Cl)c1 16768921 JBRHUOLGIQXILT-UHFFFAOYSA-N 464.157 6.281 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1 16788819 ALYVKFNHMQRTLC-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Cc1cc(C)cc(C(=O)N/C(=C(/NC(=O)c2cc(C)cc(C)c2)c2ccncc2)c2ccncc2)c1 16940100 DXQZOLIKURAPNH-BYYHNAKLSA-N 476.580 5.396 0 40 JKAB Cc1cc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCC(C)CC4)nn3)c2)c(C)cc1Cl 17010272 IDLNUEZETFENBV-UHFFFAOYSA-N 471.026 5.451 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2ncnc3scc(-c4ccccc4)c23)c1 18488855 MTACWZCLDVGVQS-NRFANRHFSA-N 491.638 5.831 0 40 JKAB Clc1ccc(CN(Cc2ccccc2)[C@H](c2cccs2)c2nnnn2C2CCCC2)cc1 20098665 ZSDGNRIOOWGFQX-XMMPIXPASA-N 464.038 6.295 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)c1 20448494 AKZLBUCYSQTFJW-QGZVFWFLSA-N 454.979 5.349 0 40 JKAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc21 20767156 GFDDHKCEUXOQQJ-UHFFFAOYSA-N 476.985 5.887 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2cc(C)c(Cl)c(C)c2)CC1 21578305 KMENCBUHQWKZGS-UHFFFAOYSA-N 478.420 5.076 0 40 JKAB O=C(Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)[C@H]1CCS(=O)(=O)C1 21589850 USHHBNPNQAKXOC-FQEVSTJZSA-N 497.620 5.397 0 40 JKAB O=c1c2oc3ccccc3c2nc(SCc2nc(-c3cccc(Cl)c3)no2)n1C1CCCC1 21657931 WBDYNFILCKOUOA-UHFFFAOYSA-N 478.961 6.254 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2ccc(NC(=S)Nc3ccccc3)cc2)c2ccccc2)c(C)c1 22758393 QREDLSNIQPVALG-HHHXNRCGSA-N 497.689 7.584 0 40 JKAB Cc1ccc(NC(=O)c2ccc(C(F)(F)F)nc2C)cc1S(=O)(=O)Nc1ccc(Cl)cc1 24546449 MARMYFJQZJJZKU-UHFFFAOYSA-N 483.899 5.424 0 40 JKAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1sc2nc(C(C)(C)C)nc(C)c2c1C 25277355 LGQVSGFWAAEAJQ-UHFFFAOYSA-N 453.568 5.301 0 40 JKAB Cc1cc(-c2ccccc2)nc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1 28031758 GUPUCWBWIPIOBJ-QFIPXVFZSA-N 461.587 5.069 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3ccc(Cl)cc3)sc3nc(=O)c(Cc4ccccc4)nn23)cc1 28294726 OLFIVRPUCZKHLQ-UHFFFAOYSA-N 486.984 5.623 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNc1ccccc1F 28296664 FMSXQMYFNLYLJW-VWLOTQADSA-N 464.584 7.204 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2)cc1Cl 30752043 KNQNWIDBYLXVJX-HNNXBMFYSA-N 479.385 5.509 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CCC(Cc5ccccc5)CC4)c(C)c3cc12 30819461 KYKXBZTVQMDTFH-UHFFFAOYSA-N 457.570 5.878 0 40 JKAB Cc1ccccc1[C@H](NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)c1ccccc1 30854343 LJHDQGDJFMKCMN-MUUNZHRXSA-N 486.568 5.216 0 40 JKAB CCOc1ccccc1OCC(=O)Nc1scc(-c2ccc3c(c2)CCCC3)c1C(=O)OC 32598926 ULRCDOQEKWLQCW-UHFFFAOYSA-N 465.571 5.497 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)Nc1ccccc1Cl 33000611 DCNAUDJKSLHTPO-UHFFFAOYSA-N 453.976 5.933 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)cc4C)sc3c2)c1 33000756 MPIIZAXRYFEXQI-UHFFFAOYSA-N 491.638 5.970 0 40 JKAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1 33636443 HRTHBFLZICJMRU-UHFFFAOYSA-N 493.972 5.055 0 40 JKAB Cc1ccc2c(CSc3nnc(-c4ccc(Cl)cc4)n3-c3ccccc3)cc(=O)oc2c1 33715367 GFWRTFPMUBKFAH-UHFFFAOYSA-N 459.958 6.295 0 40 JKAB CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 34038633 NGAKDIWPTMPPFP-UHFFFAOYSA-N 499.651 5.660 0 40 JKAB in-vitro Cc1ccc(C(=O)O)cc1N1C(=O)/C(=C/c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S 35041539 YODWFLBVRCFZTN-ZDLGFXPLSA-N 490.389 6.666 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2CC(=O)Nc1cccc(Cl)c1 35400114 XATYHDHVHAABHP-UHFFFAOYSA-N 491.378 5.653 0 40 JKAB O=c1c2sccc2n2c(SCc3ccccc3Cl)nnc2n1Cc1ccc(F)cc1 35529341 DWEBXWQWJXEVRQ-UHFFFAOYSA-N 456.955 5.239 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2c(-c3ccccc3)csc2c1=O 38486778 FEEWMSIDRGBWIT-UHFFFAOYSA-N 473.982 5.668 0 40 JKAB CC(C)Oc1ccc(OCCn2cc(/C=C3\NC(=S)N(c4ccccc4)C3=O)c3ccccc32)cc1 39556460 IQIRRQJUBFPCLI-ITYLOYPMSA-N 497.620 5.770 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 44839656 RJBZRNYPTFKXPV-VWLOTQADSA-N 466.603 5.517 0 40 JKAB CC(C)c1ccc(Cn2c(=O)c3sccc3n3c(SCc4cccc(Cl)c4)nnc23)cc1 45924546 TZJKEFVKNKWIDW-UHFFFAOYSA-N 481.046 6.223 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3n2)cc1 57313850 SPUDLRIVYRJDRC-UHFFFAOYSA-N 495.377 5.296 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1 57317140 JAQQHIFBPNJSTB-WYMLVPIESA-N 492.019 5.947 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccc(Br)cc3)sc2-c2ccc(OC)cc2)cc1 59464314 OPKRTUSHEPBPCU-UHFFFAOYSA-N 495.398 6.509 0 40 JKAB CCOc1ccc(CN(CCCn2ccnc2)C(=O)Nc2nnc(C3CCCCC3)s2)cc1 62580802 IFLMJKKMLXUXKG-UHFFFAOYSA-N 468.627 5.305 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2sc3ncccc3c2N)n1C1CC1 64370080 HEARWXCIAABCNI-UHFFFAOYSA-N 471.011 5.165 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 70673153 CZCROZIJKBXZDP-HNQADATPSA-N 456.667 6.285 0 40 JKAB biogenic COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)ccc1OCC(C)C 96113760 YQZWGLLBFCRDLI-SQHAQQRYSA-N 485.536 5.368 0 40 JKAB biogenic CCCC[C@H](CC)COCCN(CCOC[C@@H](CC)CCCC)CCOC[C@@H](CC)CCCC 96191807 IUPZQZJVXNSYNP-DTXPUJKBSA-N 485.838 7.987 0 40 JKAB COc1cc(-c2coc3ccc(OCC(=O)c4ccc5c(c4)OCCO5)cc23)cc(OC)c1OC 96222916 CQPCOEQPWLMIMQ-UHFFFAOYSA-N 476.481 5.159 0 40 JKAB biogenic COc1ccccc1[C@H]1C=C(c2ccc(Br)cc2)Nc2nc(-c3ccc(Cl)cc3)nn21 100840497 GALUBGOXDGOTNK-OAQYLSRUSA-N 493.792 6.426 0 40 JKAB COC(=O)c1ccc([C@@H]2C3=C(O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 101395760 JFVDYLMPWBCMSI-NFQMXDRXSA-N 482.536 6.026 0 40 JKAB O=C(CSC1=NC2=C(CCC/C2=C\c2ccccc2)[C@H](c2ccccc2)N1)Nc1ccccc1 102901898 JGFDZTQPOZKIBO-PITZYVMOSA-N 465.622 6.580 0 40 JKAB Cc1ccc(NC(=O)c2nc[nH]c2/N=c2\scc(-c3ccccc3)n2-c2ccccc2)cc1 103441037 JGMOQGNSKLJABQ-BXVZCJGGSA-N 451.555 5.722 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl 106680559 WWEUSUOZPRHVHZ-QRVIBDJDSA-N 483.948 6.303 0 40 JKAB Cc1cc(C)cc(N2C(=O)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)c1 106937779 IVHCHBJVWWDYCB-UMFSSWHCSA-N 496.394 6.245 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(COc2c(C)cccc2C)n1-c1ccc(C)cc1 108919342 HEFUFSHIIBHNNS-UHFFFAOYSA-N 486.641 6.065 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@@]4(CC[C@@H](C)CO4)[C@H](C)[C@@H]32)C1 118917295 LVRAKYNQYKVPIK-GTZFSWCISA-N 458.683 6.365 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 222692269 SQVVWAWEMBUEON-OAQYLSRUSA-N 485.839 5.666 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222695880 ZGEVRUHWQLLJBH-SANMLTNESA-N 497.466 5.948 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 222799117 WYTFWOLLGBSFMD-OAQYLSRUSA-N 465.421 5.321 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223016058 GBHTVINWEJYYMK-GOSISDBHSA-N 473.455 5.233 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 223093749 WDTYMOGBQKTSRX-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 223287389 CUKDIFJDWKHLIK-IBGZPJMESA-N 491.843 5.573 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223403650 BQELMFGGVOEBTK-FQEVSTJZSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1 223403985 RSVSEAWNXPOTEO-ABYGYWHVSA-N 486.656 5.545 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 223407074 WENHMVJCQMNPCY-DEOSSOPVSA-N 487.402 5.451 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223790050 LTGQAHJMMMPDAI-DQEYMECFSA-N 493.007 6.241 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 223809802 QWAABAVNPCIKQD-JOCHJYFZSA-N 483.024 5.575 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223833984 FEOPWZLGZCZZSD-DQEYMECFSA-N 485.565 5.616 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1Cl 223879427 XVKFXJWFXKELDA-CQSZACIVSA-N 473.853 5.433 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N(C)C)cc1 223889121 YVIJDDDKEWYSGO-CLJLJLNGSA-N 469.614 5.124 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 224054511 GQEWUEMZQAECRN-MRXNPFEDSA-N 451.007 5.044 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccc(Cl)cc1 224161984 ILXBPKLKFWOFBP-UHFFFAOYSA-N 471.384 5.543 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)c1 224294214 GYWDRFVGGCOBAW-RPBOFIJWSA-N 459.018 6.320 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1cccc2ccccc12 224306889 TZYXTYWPLLSUOD-UHFFFAOYSA-N 491.612 7.831 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224338067 HWECTQHCYBLPLB-GOSISDBHSA-N 495.447 5.351 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 224368200 FVIZJETURVWKLJ-QHCPKHFHSA-N 477.045 5.579 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 224445916 YACZQVLADUNLKG-DHIUTWEWSA-N 459.502 5.356 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1cccnc1 224456056 JMNKXAAYNCBFPQ-JWQCQUIFSA-N 474.033 5.774 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224482148 UPTWTKWMIWRLGU-BJKOFHAPSA-N 489.000 5.489 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224624022 MXSUSDTWHAHTPI-SANMLTNESA-N 499.655 5.468 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224822039 UBYMCLCZTKZJEP-NDEPHWFRSA-N 488.697 5.701 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)cc1 224917064 IAWKPCZXFPDZHY-JWQCQUIFSA-N 487.556 5.753 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224951927 BXZIFJUVZFHICA-MHZLTWQESA-N 460.593 5.150 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 225187549 GDFNJBFJJGWXMF-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225271610 PCYYBFCSPUAZPY-IRXDYDNUSA-N 499.866 5.974 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1)Nc1ccccc1 225535649 FHJBFEIUQMRPGG-FTJBHMTQSA-N 468.582 5.343 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)cc1 225575769 XFLYQKXQFXAJKI-VSGBNLITSA-N 495.652 5.490 0 40 JKAB CC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccc(F)cc3)n2)CC1 225948085 PGNMDYFWVXLEGV-UHFFFAOYSA-N 451.571 5.131 0 40 JKAB COc1cc(C(F)(F)F)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225989017 NIERQCPZRYIIRJ-UHFFFAOYSA-N 458.937 5.346 0 40 JKAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccccc3)[C@]12C 253498600 VUCXSJQWKDYYHQ-JZKWOFPISA-N 494.672 6.551 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3sc(-c4cccnc4)nc3C)C2)o1 257205182 AXZFVEDBPNKIAO-HXUWFJFHSA-N 474.586 5.121 0 40 JKAB O=C(O)c1sc([C@@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1CCc1ccc(F)cc1 257244925 INJFYRVENAYKRT-FQEVSTJZSA-N 488.968 5.162 0 40 JKAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN2Cc2cccc(Oc3ncccn3)c2)n1 257284406 PCOLYGHPZNKBDY-QFIPXVFZSA-N 458.953 5.299 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2c(O)cccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 257292772 QMXOWKBVUZEJRN-AIUHUKMKSA-N 471.638 6.385 0 40 JKAB Cc1ccc(CN(C(=O)COc2c(Br)cccc2C(=O)O)[C@@H](C)c2ccccc2)cc1 257296047 RAZKNARKBMHJJL-SFHVURJKSA-N 482.374 5.625 0 40 JKAB O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2cccc(Cl)c2)C1)N1CCCCC1 257297853 RJAXCHYIQCZMTR-AREMUKBSSA-N 489.443 5.697 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)cc2C)cc(I)c1OC 408554289 CXHWEYQGUCTPAC-UHFFFAOYSA-N 490.135 5.022 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)c1ccc(C)cc1 408556949 FLGRRCXHIMTDMQ-UHFFFAOYSA-N 498.910 5.729 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cccc(NC(=O)c2cccs2)c1 408573039 LFQPPNSCFACSQF-WYMLVPIESA-N 473.579 5.787 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)N2CCCCCC2)c2ccccc2)cc1 408573300 ASZFGFCRNIAJGL-YYADALCUSA-N 454.570 5.891 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2C)c1 408617783 JSEDIIPCEBCZSB-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(C)n(-c3cccnc3)c2C)C(=O)O)o1 408633854 PZZTWHIUTJCUQR-JMIUGGIZSA-N 482.949 5.419 0 40 JKAB Cc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 408636114 LIZZOSQCYDNAMU-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccc(C)c(C)c4)cc3)C(=O)[C@H]2C1 408689899 ZMZIXCKRZIICJY-AHWVRZQESA-N 480.564 6.194 0 40 JKAB O=C(Sc1nnc(-c2ccc(Br)cc2)o1)c1ccc(I)cc1 408691880 VTBAYIBTAOUUCI-UHFFFAOYSA-N 487.116 5.036 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2cccc(Cl)c2)c1C 408697777 JIEBCDJHVGBQPS-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccccc3Cl)cc2-c2ccc(-c3ccccc3)cc2)c1 408723959 BEJNSXDOUOZYTQ-UHFFFAOYSA-N 463.968 7.420 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 408970823 KTJGWYRLKQHAJL-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc(C)c4)cc3)C(=O)O2)cc1 409005347 VBNOJVUZMOIHFF-BWAHOGKJSA-N 455.510 5.738 0 40 JKAB CCOC(=O)c1c(-n2c(C)cc(/C=C3/SC(=O)N(C(C)C)C3=O)c2C)sc2c1CCCC2 409022271 LTJJTSQRWGHMKK-XDHOZWIPSA-N 472.632 5.656 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccccc1OCc1ccc(Cl)cc1Cl 409040629 TUHLEEFOYGZSPL-BKUYFWCQSA-N 469.393 6.177 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1 409078739 JMFSYYQSKICTEL-UHFFFAOYSA-N 474.932 5.321 0 40 JKAB CCc1ccccc1NCc1cc(Br)c(OCc2cccc(Cl)c2)c(OC)c1 409120404 VNBRRBPINPJLLM-UHFFFAOYSA-N 460.799 6.865 0 40 JKAB CCN1C(=O)S/C(=C\c2cn(CCOc3ccc(OC(C)C)cc3)c3ccccc23)C1=O 409140233 QAKPELGZVWNNJJ-HAHDFKILSA-N 450.560 5.564 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(C(=O)O[C@H](C(=O)c3ccc(C)c(C)c3)c3ccccc3)cc2)cc1 409175174 WROUPPCHXZTSHV-LJAQVGFWSA-N 477.560 6.645 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Oc1ccccc1/C=C1\N=C(c2ccc(Cl)cc2)OC1=O 409195585 UEDVYCHJANKCQJ-WBDHZMATSA-N 464.304 5.957 0 40 JKAB Cc1s/c(=N\C(=O)c2ccccc2-c2ccccc2)n(C)c1-c1ccc(Br)cc1 409206919 NICWMWIGIPCWAD-LCUIJRPUSA-N 463.400 6.233 0 40 JKAB Clc1cccc(COc2c(Cl)cc(CNc3ccc(Br)cc3)cc2Cl)c1 409207764 ZOFYAUUIWAPIHK-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB COc1cc(CNc2ccc(C)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409256559 PHYUELDZGNJFJC-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(Br)cc3)[C@@](O)(C(F)(F)F)[C@H]2C1 409358412 SWVVDKQGFXPIOW-WTANOLMUSA-N 461.322 5.364 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3C)ccc2Cl)c(C)c1 409407997 BJSKHHSICRBTFU-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 409411670 YXJFIZNQGRPHEA-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB O=C(O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1COc1cccc(Cl)c1Cl 585265312 JEYCIWZRTOZWNV-UHFFFAOYSA-N 472.372 5.520 0 40 JKAB Cn1ccnc1COc1ccc(CN2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 585270722 PKDAVGJREOEPQH-VWLOTQADSA-N 490.431 5.102 0 40 JKAB Cc1ncc(C(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)c(C)n1 643569421 UTVPOWQHGQKRNM-UHFFFAOYSA-N 456.634 6.097 0 40 JKAB CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2)C[C@@H]1Cc1cccc(F)c1 2037804782 YBHXRYHKDSKAFW-VWLOTQADSA-N 462.609 5.110 0 40 JKAB COc1ccc(CCNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC 1045651 HAPZNWMWFIYPNT-UHFFFAOYSA-N 452.420 5.271 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 1341664 LQXBRYUHNZSGGR-VWLOTQADSA-N 477.536 5.214 0 40 JKAB Cc1nc(C)c(C(=O)N(c2cccc(Cl)c2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)s1 1364975 NLWCMVCGEHZFJE-VXKWHMMOSA-N 484.021 5.097 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H](C)Oc1cccc(Br)c1 1783257 UUGGHXZFKHBLFA-ZDUSSCGKSA-N 492.366 5.899 0 40 JKAB CCc1ccc(OCC(=O)Nc2cc(-c3nc4cc([C@@H](C)CC)ccc4o3)ccc2Cl)cc1 1837794 UMQNWCSGBZCTEV-KRWDZBQOSA-N 462.977 7.242 0 40 JKAB O=C(c1ccccc1)N1CCCC[C@H](Sc2ncnc3scc(-c4ccc(Cl)cc4)c23)C1=O 1896007 ABHYDWCVUDOEFL-FQEVSTJZSA-N 494.041 6.325 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=S)NC(=O)CSc1ccccc1 2068451 WSYYFJHYWDVRSK-UHFFFAOYSA-N 486.640 5.206 0 40 JKAB C[C@@H](C(=O)Nc1cc(C(=O)NC2CCCCC2)ccc1Cl)c1cccc(C(=O)c2ccccc2)c1 2069895 DYYMIFHGLVHKAV-LJQANCHMSA-N 489.015 6.376 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 2227908 HVSRVBHESHUHKF-AREMUKBSSA-N 483.564 5.605 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)n(Cc4ccccc4)c(=O)c23)CO1 2239995 MPHCMDFQBQRJOF-MHZLTWQESA-N 490.650 5.723 0 40 JKAB Cc1ccc(NC(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1C 2302267 SAUBZRNLZZIXIK-DZGCQCFKSA-N 499.356 6.237 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1 2431392 NYCVTDCTQJJTMN-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB Cc1ccc([C@H](Nc2ccccc2)[P@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc1 2445697 XNIMCLRSIKFWHF-WXGMZPBLSA-N 450.563 6.838 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H](Sc1nnnn1-c1ccccc1)c1ccccc1 2620866 HYFFRNZYXWGZSN-LJQANCHMSA-N 455.465 5.153 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)c3ccc(C)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2642511 NGWLNJARSUZQMB-HXUWFJFHSA-N 485.653 6.912 0 40 JKAB CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)nc21 2758997 NOBQXQCYTAEAJB-UHFFFAOYSA-N 460.588 5.162 0 40 JKAB O=C(NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(F)cc1 3225500 XLXPWTXKRBYFQW-UHFFFAOYSA-N 461.440 5.224 0 40 JKAB O=C(c1sc2c(c(-c3ccc(Cl)cc3)nn2-c2ccccc2)c1Cl)N1CCOCC1 3227752 SHIJQRSWJSNMEP-UHFFFAOYSA-N 458.370 5.533 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1Cl 3229002 FJTBQVNPOPLGPO-UHFFFAOYSA-N 486.380 5.432 0 40 JKAB N=C1c2ccccc2CN1c1ccc(S(=O)(=O)c2ccc(N3Cc4ccccc4C3=N)cc2)cc1 3237983 RZIOICBOPORUOO-UHFFFAOYSA-N 478.577 5.211 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2ncnc3sccc23)sc2c1CC[C@H](C)C2 3296741 QKALVXRFMRMKQZ-NWDGAFQWSA-N 461.634 5.174 0 40 JKAB CCCCc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccc(C)cc2)cc1 3307752 RANYPIREXDNCPQ-UHFFFAOYSA-N 470.642 6.625 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)/C=C/c2cccc(Br)c2)c2ccccc21 3308967 VIMHBXOEGMIPHA-FOCLMDBBSA-N 488.381 6.530 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2C)cc1 3348482 OCFNFRDJKNNEDC-UHFFFAOYSA-N 470.642 6.579 0 40 JKAB O=c1[nH]c(SCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)nc2sc3c(c12)CCCC3 3420666 DGMGOVWBYMOAPS-DEOSSOPVSA-N 480.586 5.903 0 40 JKAB Cc1cc(NC(=O)CSCC(=O)Nc2ccc(Br)c(C)c2)ccc1Br 3456995 VOKUUBONHZOYCT-UHFFFAOYSA-N 486.229 5.139 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(C)c(Cl)c3)cc2c1 6407453 JJDAGARQHUUWDG-UHFFFAOYSA-N 499.007 5.637 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)Nc1ccc(F)cc1F 8750145 MKFUJZIQLVXNGR-UHFFFAOYSA-N 471.916 5.107 0 40 JKAB COc1cccc2c(NC(=O)c3ccccc3Br)c(C(=O)c3ccc(Cl)cc3)oc12 8769068 XQNHMZWVIDXBRD-UHFFFAOYSA-N 484.733 6.341 0 40 JKAB biogenic CN(C)C(=O)c1c(Sc2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc2ccccc12 8781706 GTAFXYQLSVMMCC-UHFFFAOYSA-N 453.394 7.062 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1F)c1ccc(F)cc1 8810923 CKHVLSZKCSDPPW-UHFFFAOYSA-N 480.492 5.810 0 40 JKAB Cc1ccc([C@H](CC(=O)NCC[C@@H](c2ccccc2)[C@@H]2CCOCC2(C)C)c2ccco2)cc1 8817219 IDEHHRZVIAGJIY-QKDODKLFSA-N 459.630 6.463 0 40 JKAB biogenic O=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1cccc2c(Cl)cccc12 8831880 YBXBHAGJGRHUPX-UHFFFAOYSA-N 467.739 7.861 0 40 JKAB COc1cccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2ccc(C)cc2)c1 8969796 MWXXZGGSCZMGKQ-UHFFFAOYSA-N 455.561 7.443 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)c2ccccc2N[C@H]1c1ccccc1OCC(=O)N1CCCC1 9207139 XNZNJHVIJBHOOB-NFQMXDRXSA-N 455.558 5.016 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(c2=O)[C@H]2CCCC[C@H]2S3)c1 9232033 ABXCKHUYHOWBJY-FXAWDEMLSA-N 481.618 5.543 0 40 JKAB CC(C)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C1=O 9236594 AMNZFADFOIYMDV-VXLYETTFSA-N 464.356 5.860 0 40 JKAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1c(F)cccc1Cl 9277436 IHTHESNQIVNFQC-UHFFFAOYSA-N 452.938 5.848 0 40 JKAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)cc1 9368015 XFRJVNLTXKSSFY-UHFFFAOYSA-N 495.670 6.005 0 40 JKAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1cccnc1 9403387 KXDZZXKEJWDOLY-HNAYVOBHSA-N 473.549 5.424 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3ccc(OC)cc3)sc2c1 9448966 TWTWJJBZWYTXBQ-XMMPIXPASA-N 498.560 5.868 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)oc2ccccc12)c1ccc(F)cc1 9518362 ADQMPEAEXCWQJL-UHFFFAOYSA-N 458.367 5.975 0 40 JKAB CC[C@@H](c1nnc(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1Cc1ccccc1)N(C)C 9596509 SZACUSXZYHMXGG-GCJKJVERSA-N 461.635 5.492 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1sc2nc3c(cc2c1N)CN(Cc1ccccc1)CC3 9612070 ADVPGFJZWJWTMV-UHFFFAOYSA-N 463.006 5.651 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2)c2ccccc12)c1ccc2c(c1)OCCO2 9620134 QZPPGEFVZKNGFV-KRWDZBQOSA-N 457.555 5.038 0 40 JKAB COc1cccc2cc(-c3csc(NC(=O)c4ccc(C(=O)c5ccccc5)cc4)n3)oc12 9663791 JKBBPJKDXNVUMM-UHFFFAOYSA-N 454.507 6.048 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)c3ccc(Br)o3)C3CCCCC3)n2)cc1OC 9667393 CHOAMRSATPGBGX-UHFFFAOYSA-N 490.354 5.084 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1sc(-c2cccs2)nc1C 9670833 NKKGVYYRFSGSHA-UHFFFAOYSA-N 473.620 5.066 0 40 JKAB O=C(NC1CC1)[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)c1ccccc1 9670939 NJTOZLUYXROEJL-NRFANRHFSA-N 496.423 5.748 0 40 JKAB CC[C@H](c1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1)N(C)C 9741273 OTZJLFKTOPTBNP-IJKYLVERSA-N 452.668 5.217 0 40 JKAB Cc1cccc(-c2nnc([C@H](C)Sc3nnc(Cc4cccs4)n3C3CCCCC3)o2)c1 9952971 FKKWUCNDZKOARN-KRWDZBQOSA-N 465.648 6.647 0 40 JKAB O=c1oc2ccccc2c(O)c1C(c1ccc(C(F)(F)F)cc1)c1c(O)c2ccccc2oc1=O 9972769 KMCXXVVCNKMMDN-UHFFFAOYSA-N 480.394 5.510 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)o1 10013379 WGWARYIKMTYTEL-MHZLTWQESA-N 478.983 7.450 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692741 JZIDWTLFBJKOPA-UHFFFAOYSA-N 483.461 5.606 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(Cl)cc3)on2)c1 11915761 DODAQIFEQRQIRZ-UHFFFAOYSA-N 471.900 6.554 0 40 JKAB COc1ccc([C@H](CNC(=O)c2oc3cc(C)c(Cl)cc3c2C)N2CCCCCC2)cc1 11916632 MDVINCJRPZXKAQ-QHCPKHFHSA-N 454.998 6.059 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C)[C@@H](C)c3ccc(F)cc3)n2C2CCCCC2)cc1 11979877 VGLALHIONBOOQD-SFHVURJKSA-N 482.625 5.910 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)c3cc4ccc(O)cc4o/c3=N\c3ccccc3)n2)cc1 12467519 DBLVSJUCQJLNAB-SGEDCAFJSA-N 483.549 6.145 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ccc1OC(F)F 12531915 AEUOPKSJBVSDNC-YCRREMRBSA-N 453.529 6.416 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3Br)o2)c(C)n1C[C@@H]1CCCO1 12549990 CPPXTDLSDROYJU-HNNXBMFYSA-N 476.396 5.071 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 12604212 LASUFLCSZNEZQW-BSIFCXSSSA-N 478.511 6.005 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C)nc2c1cnn2Cc1cccs1 12756335 BMCKTDUSJVYKHR-UHFFFAOYSA-N 490.507 5.146 0 40 JKAB CCCn1c(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)nnc1-c1cccc(C)c1 12760403 CKDJUGRYPJMEHT-QHCPKHFHSA-N 462.644 5.723 0 40 JKAB Cc1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)c1C 12848788 YHVTWNAUWIGCGC-PZJWPPBQSA-N 498.509 5.559 0 40 JKAB COc1ccccc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1cccc(C)c1C 12936106 SUXPQLFHJZKHKS-SFHVURJKSA-N 459.571 5.130 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4cc(Cl)cc(Cl)c4)c23)C1 13039541 TXGLTFNYTLQFTM-CYBMUJFWSA-N 464.418 5.747 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(OC)c2)cc1 13498047 OTTWNLOYAOHKAD-AREMUKBSSA-N 478.614 5.141 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13501162 LXRAUNPQWLIIQE-AREMUKBSSA-N 470.621 5.157 0 40 JKAB COc1cccc2cc(-c3nc(-c4ccc(Cc5ccccc5)cc4)c(CC(=O)O)s3)c(=O)oc12 13898980 ZWORKCMZTAWTRM-UHFFFAOYSA-N 483.545 5.810 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cc(Cl)ccc2Cl)cc1 14154031 YVAZPFIRUBAKGF-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB C[C@H](OC(=O)c1ccc(SCc2cscn2)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 14246952 NSYRKVKEPMOBBN-ZDUSSCGKSA-N 482.505 5.518 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(C(C)C)cc1 14272851 BKVSLLVENBBEDH-RMKNXTFCSA-N 453.174 5.996 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc2c(Cl)cccc12 14274631 IOZYIANIVJWDKF-UHFFFAOYSA-N 474.010 6.897 0 40 JKAB Cc1ccc(C)c2sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)nc12 14275656 QSVWXKHSJOIWJQ-UHFFFAOYSA-N 476.410 6.607 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](Sc1nc2ccccc2c2nc(C)nn12)c1ccccc1 14728550 HHJBDNCXDLMDGX-HSZRJFAPSA-N 469.570 5.457 0 40 JKAB Fc1ccc(OCc2nc(CSc3ncnc4c3cnn4-c3ccc(F)cc3)cs2)cc1 14803980 NIQPYNXMGCMSQC-UHFFFAOYSA-N 467.526 5.422 0 40 JKAB CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2cccc(F)c2)o1 15974972 CIHFWEMYTNHVLV-HXUWFJFHSA-N 468.554 5.791 0 40 JKAB COc1ccc(CCNCc2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1OC 16227392 YRCJUONBLKDRAI-UHFFFAOYSA-N 476.400 5.931 0 40 JKAB Cc1ccc(-n2nnnc2-c2cnc(-c3cc(Cl)cc(Cl)c3)nc2C(F)(F)F)cc1 16311528 WOELNSFLWOIYBN-UHFFFAOYSA-N 451.239 5.420 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(-c2ccccc2)cc1 16493100 MTTFDEJRTXECBC-UHFFFAOYSA-N 461.565 5.568 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)Nc2ccc(F)cc2)cc1 17041942 KDDIBTJDEDXQAH-UHFFFAOYSA-N 480.586 5.940 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)n2ncnc2N1 17086284 DKZHDYIOVVGUAH-VWLOTQADSA-N 485.975 5.747 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CCC3)cc(OCC)c1OCC 17307136 OASDVMQAGAXHEW-UHFFFAOYSA-N 478.545 5.321 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1C 20037788 VBSPLJNNAOTFKW-INIZCTEOSA-N 493.412 5.817 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(CSc5ccccc5)cc4)cc3)sc2c1 20238860 PQVDDQWWTWMUQK-UHFFFAOYSA-N 466.631 7.816 0 40 JKAB Cc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@@H]3C)cc2)c1 20408329 MTNLYXGTKOEZHQ-KRWDZBQOSA-N 469.607 5.473 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 20460199 SEGYAKYJUPEHLP-QFIPXVFZSA-N 496.991 5.126 0 40 JKAB Oc1c([C@H](c2ccc(F)cc2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ncnn12 22031283 WBLWTUCPLYXVAV-VWLOTQADSA-N 499.615 5.132 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccccc2C)cc1 22430154 UVYANQNEDWDMIQ-RUZDIDTESA-N 464.631 5.402 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 22530765 XGSUXKRQCHZNJG-UHFFFAOYSA-N 450.560 5.047 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1 22715741 BFPGNLXSXWXQEY-INIZCTEOSA-N 479.374 6.788 0 40 JKAB Cc1ccc(-c2nn(-c3nc(-c4ccc(Cl)cc4)cs3)c(-c3ccc(C)c(C)c3)c2C)cc1C 22741427 BRADGMBTADYSKV-UHFFFAOYSA-N 484.068 8.525 0 40 JKAB Cc1ccccc1NC(=S)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2 27525339 WGXSFTVWHGLKMJ-UHFFFAOYSA-N 492.648 6.814 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)COc3ccccc3C(C)C)c2C(=O)OC)cc1 28284602 GQXKGZSBUGBQBE-UHFFFAOYSA-N 467.587 6.131 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4sc5ccccc5c4Cl)c3)nc2c1 32109330 BSRNASOMLXVCJM-UHFFFAOYSA-N 453.350 7.577 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 32111945 SBRDKMOCWSOWCL-UHFFFAOYSA-N 499.010 8.513 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(O[C@@H](C)CC)c2)cc1OC 32115428 OKISTCPTVQYIRH-INIZCTEOSA-N 457.596 5.128 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116358 DYCYKJMONYASEY-UHFFFAOYSA-N 489.778 6.347 0 40 JKAB Cc1noc(C)c1CSc1ncccc1C(=O)N(C)Cc1ccc(-c2ccc(Cl)cc2)o1 32721442 JWCGEAJCZOGKQX-UHFFFAOYSA-N 467.978 6.164 0 40 JKAB COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)N(C)CC3)OCO2 33348729 BHGMUXZBNIUQAD-WZONZLPQSA-N 477.645 6.129 0 40 JKAB biogenic CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 33363698 KIHZBHBYWAYWIH-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Br)c3)ccc2Cl)c(C)c1 33547884 UWEHMGMTHMXQCA-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB CCN1C/C(=C/c2ccccc2OCc2ccccc2)c2nc3ccccc3c(C(=O)O)c2C1 33575872 VAQQNZFDQXFGGC-JWGURIENSA-N 450.538 5.888 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)cc1 34896529 MCBFPZJIBRLABJ-NJYVYQBISA-N 480.605 5.162 0 40 JKAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S 35039291 ZOJFVXFKAOCAQZ-ACRNLXFHSA-N 476.019 5.764 0 40 JKAB O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 35645373 IQFQGITYSQRTPS-CIAFOILYSA-N 488.918 6.829 0 40 JKAB O=C(N[C@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 38528898 LFDWCUHMDBIXPE-MUUNZHRXSA-N 495.531 5.719 0 40 JKAB CCN1/C(=C/C2=C/C(=C/c3sc4ccc(OC)cc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21 39440307 NOEUHRMWFLKSHD-UHFFFAOYSA-N 489.730 7.821 0 40 JKAB CCSc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 44948509 ZHVVUPMVGWADAX-UHFFFAOYSA-N 453.029 5.125 0 40 JKAB O=C(NCc1ccc(F)cc1)C1CCN(c2ncccc2-c2nc(-c3ccc(Cl)cc3)no2)CC1 49006514 MVVGJQLHACGAKB-UHFFFAOYSA-N 491.954 5.124 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)c3)nn12 57316969 FIZLBICTIZGOPN-BQYQJAHWSA-N 474.373 5.383 0 40 JKAB CCOc1ccccc1-c1nc(CC(=O)Nc2ccccc2Sc2nncs2)cs1 58179384 QPGGZYGMYQLSBB-UHFFFAOYSA-N 454.602 5.393 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c1C 59557281 BCJHUMAWHROZTG-UHFFFAOYSA-N 464.009 5.297 0 40 JKAB O=C(Nc1ccccn1)c1cc2cc(Br)ccc2o/c1=N\c1cc(F)cc(F)c1 67295083 OTOYNATWWTYRHF-QLYXXIJNSA-N 456.246 5.353 0 40 JKAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96865461 VPLUCBBKRGKJAS-KFZJVPOKSA-N 494.507 5.152 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccc(C)cc3C)C2=O)cc1 100323996 VXCMEYCUDXSPQY-HZHRSRAPSA-N 475.570 5.168 0 40 JKAB CCCCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N\c1ccc(OCC)cc1 101050066 PVDLSSJVJVGZQW-QPLCGJKRSA-N 487.691 5.678 0 40 JKAB CC[C@H](NC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2)c1ccc(C(C)C)cc1 102572967 IXWFAAUSESOWRL-AVUJGEMSSA-N 485.470 5.727 0 40 JKAB COc1ccc(/C=C2/CC[C@@H](C)C3=C2NC(=S)N[C@H]3c2ccc(OC)c(OC)c2)cc1OC 104318045 GURFECTXWZXOPD-VRSVNMPDSA-N 466.603 5.007 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OCC 106724933 LEFZAZCAXFVUKD-MOSHPQCFSA-N 476.392 5.873 0 40 JKAB CC(=O)O[C@@H]1CCC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@]12OC(C)=O 123251237 AVMYLYDWLFJTGS-GQTAZFDXSA-N 488.753 7.725 0 40 JKAB CCCOc1ccc(NC(=O)COCC(=O)Nc2ccc(OCCC3CCCCC3)cc2)cc1 199406710 VQWFAPNLYOLPOQ-UHFFFAOYSA-N 468.594 5.418 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 222691819 FPDUNYGMJJGAGF-HSZRJFAPSA-N 487.427 5.857 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)c(C)c1 222909813 YKNVVTTVZOXDMX-QFIPXVFZSA-N 476.642 5.255 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 223129788 RLKHZKWIVJEVJR-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223360030 PUYKKZUBGJPVQV-FYBSXPHGSA-N 484.684 6.045 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccccc1 223401134 KCMJTDAFKRBABQ-BJKOFHAPSA-N 480.420 6.821 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 223582317 UWMDJXLIAGXODS-OAQYLSRUSA-N 499.479 6.088 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC(C)(C)C)cc1OCC 223621519 FCTCETIRRCGKQB-DEOSSOPVSA-N 498.664 5.147 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 223778150 GULOVNWKMDEABQ-LOSJGSFVSA-N 485.565 5.534 0 40 JKAB Cc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223806812 UHJMSHSEIPIMBY-HXUWFJFHSA-N 473.082 5.997 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c5c(cccc35)CC4)ccc2C)cc1C 223949383 CPOGUFFIXKKPSK-UHFFFAOYSA-N 470.594 5.917 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224031325 OXWWIVOUEWTXNX-DQEYMECFSA-N 489.984 6.209 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Br)cc1CSc1ccc(Cl)cc1 224347880 XDYMQKBIAWAXDE-UHFFFAOYSA-N 462.796 6.656 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 224413366 BVFUATXPALJYFC-DHIUTWEWSA-N 484.383 6.965 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224451160 KLPFTVXGEFWPEU-SANMLTNESA-N 460.593 5.231 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224522247 OUYFSFSMGLEGRA-UIOOFZCWSA-N 469.614 5.129 0 40 JKAB Cc1cc(C)c2c(c1)N(CC(=O)Nc1ccc3c4c(cccc14)CC3)S(=O)(=O)c1ccccc1-2 224559894 AKYCNGZXGZBWCG-UHFFFAOYSA-N 468.578 5.370 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224721213 UJDDXZPBQVUXBN-IBGZPJMESA-N 471.439 5.166 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1OCC 224726069 HVZXDPXOXHEHLJ-QHCPKHFHSA-N 494.676 5.591 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)Nc1cc(Cl)c(Cl)cc1Cl 224886188 PBGYQMYQMMVVNI-UHFFFAOYSA-N 474.569 6.636 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc(Cl)cc1Cl 224924817 BIPSVUWGXBEFBT-UHFFFAOYSA-N 491.396 6.078 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1Cl 224969180 NBTOMLWZKURJRM-ZEQRLZLVSA-N 461.974 6.181 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)[nH]1 224978634 DWHSTTSQRBHIDK-JWQCQUIFSA-N 480.081 6.093 0 40 JKAB Cc1ccc(SCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224980466 XPRPUAKBBBBPOM-QFIPXVFZSA-N 452.664 5.386 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225034327 PDGRGKDBCFTRED-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225141727 YZDWOBKPOZMLCA-OAQYLSRUSA-N 471.041 5.674 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 225166639 NMPVIOZIZKUUBI-VQTJNVASSA-N 451.010 5.758 0 40 JKAB COc1ccc(CCNC(=S)Nc2cccnc2Sc2ccc(Cl)cc2)cc1OC 225191065 JYQWTHUONWZAIY-UHFFFAOYSA-N 460.024 5.433 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 225215957 OHHGZFNQXNXDBN-MUUNZHRXSA-N 474.620 6.168 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 225309363 JKHWWCSFLQLOGS-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 225310466 QKMYOOFUGDZHDG-ROUUACIJSA-N 479.448 5.828 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1NC(C)=O 225315074 JYKMMWDSGGXTAQ-SVBPBHIXSA-N 497.624 5.325 0 40 JKAB O=C(NCC1=N[C@H](c2ccccc2)c2ccccc2-n2cccc21)c1ccc(OC2CSC2)cc1 225375825 SRABGFARVMJLJQ-MUUNZHRXSA-N 479.605 5.294 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225385213 QLTWPMOLHWWMSO-GDLZYMKVSA-N 486.631 5.766 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 225391634 PCTWALRATSPSRS-JOCHJYFZSA-N 481.033 5.055 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1)c1ccccc1 225591295 MXIJCUCNEWPYNB-UHFFFAOYSA-N 499.017 5.077 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 225643562 CYBNCRZCMMMJQC-HYBUGGRVSA-N 458.643 5.398 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 225667922 MRIBRHUCTMQJJF-IERDGZPVSA-N 451.394 5.094 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922483 MZRCOQOQKQWPOH-IYBDPMFKSA-N 470.042 5.667 0 40 JKAB O=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Br)cc2)nc1CCc1ccccc1 257280789 OMLPCDKNCLAJTG-OAQYLSRUSA-N 452.352 5.064 0 40 JKAB O=C1CS[C@@H](c2cc(Cl)ccc2OCc2ccccc2Cl)N1c1ccc(Cl)cc1 408558178 QHODYXLGBNJXBB-QFIPXVFZSA-N 464.801 7.004 0 40 JKAB CCCOc1c(Cl)cc(C(=O)Nc2ccc(Oc3ccccc3OC)cc2)cc1OCC 408559020 XAAKZJLROAZCKU-UHFFFAOYSA-N 455.938 6.581 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCCCCC1)c1ccc(Cl)cc1 408603803 CXSBHJBUZNXROP-UHFFFAOYSA-N 479.042 5.081 0 40 JKAB CN(c1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 408613653 WZPPZMOSEOGJJB-UHFFFAOYSA-N 456.567 5.031 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cn(C(C)C)c3ccccc23)C(=O)O)o1 408633016 KZNLWMVBDGFZFR-JMIUGGIZSA-N 469.950 6.152 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408682900 KGNGVHPYMNNAKQ-XWIAVFTESA-N 479.791 5.625 0 40 JKAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)c(Br)cc1OC 408780065 RFKRVVNUBRKQNA-RZXXJPOTSA-N 463.397 5.018 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cn(Cc4cccc5ccccc45)c4ccccc34)S2)cc1 408788793 HESQOELDJYMAAE-IMUCPKNRSA-N 489.644 7.005 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)ccc1OCc1cccc(F)c1 408808487 JCJIIDPFPOGSBG-UHFFFAOYSA-N 493.580 5.883 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C1=O 409013943 OVRHIHQGPUCUAB-YQCVNYCESA-N 461.539 5.952 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 409059601 QZOYMVPSKBDXHD-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C1=O 409070497 YNSSRJJGBGKPPX-NGZBARDMSA-N 468.962 5.249 0 40 JKAB CCc1ccccc1NCc1cc(I)c(OCc2cccc(F)c2)c(OC)c1 409114982 GDDWSRRYRYCCFL-UHFFFAOYSA-N 491.344 6.192 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409124460 AJNGIDVEPXBEDX-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409131156 NKLCBLNUCFRLLW-RQZCQDPDSA-N 482.341 5.092 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(CC)C2=O)ccc1OCc1ccc(Br)cc1 409143597 GFIGIGPPKXBTBU-LJQANCHMSA-N 464.381 5.053 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409147540 MQRYCSPSCCDHKM-XMMPIXPASA-N 493.677 5.588 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)cc2C)C1=O 409177417 AFPAVXOQYYSWFH-IWIPYMOSSA-N 474.582 5.920 0 40 JKAB Cc1nc(S/C(=C\c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)O)n[nH]1 409187726 AZCSDSQCUAGQGT-JAIQZWGSSA-N 483.391 5.405 0 40 JKAB O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccccc1OC(=O)c1ccc(Cl)cc1Cl 409194060 MYYCDJBKMCCEPY-ODLFYWEKSA-N 472.711 6.211 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 409265976 IXQNXNYXCSRALR-UHFFFAOYSA-N 464.631 5.788 0 40 JKAB COc1cccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c1OCc1ccc(Cl)cc1 409355683 DEYNRVUCTOCQHZ-BKUYFWCQSA-N 486.376 6.822 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3cc(C)ccc3C(C)C)[C@](O)(C(F)(F)F)[C@H]2C1 409359562 WTMMOJIKIGSYAS-YIGJPRQDSA-N 468.560 5.799 0 40 JKAB C[C@]1(Cc2cccc(Cl)c2)CCc2cc(C(=O)N(CC(=O)O)Cc3ccccc3Cl)ccc2O1 585267347 KUXANCVAYPCJSZ-HHHXNRCGSA-N 498.406 6.047 0 40 JKAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2cccc(OCCn3cccn3)c2)CC1 585272082 FNDXUUJIACYVJS-UHFFFAOYSA-N 490.431 5.329 0 40 JKAB CC(C)CCN1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)CCCOc1ccccc1F)C2 643567756 UTNHNSRLWDTJMO-RPBOFIJWSA-N 481.656 5.708 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCc3ccccn3)ccc21 643573529 QFFDEBBZFIXLDE-UHFFFAOYSA-N 478.681 5.219 0 40 JKAB CCN1CCCCCN(C(=O)c2cc(F)cc(F)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582950 UWNBKUPVNAPAPG-NOZRDPDXSA-N 470.560 5.443 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2Cl)CO[C@H]1c1cccc(OCCN(C(C)C)C(C)C)c1 643587641 IBXXHICAIJAFOS-MCOVPRHSSA-N 492.531 8.008 0 40 JKAB COc1cccc(CC[C@@H]2O[C@@H]3c4cc(OC)cc(Cl)c4OC(C)(C)[C@H]3C[C@H]2C(=O)O)c1 2037872712 BCMDJDZFYJLAKP-QTPAZIJBSA-N 460.954 5.308 0 40 JKAB CCCCCCc1ccc(C(=O)N2CCCCCCCCN(C(=O)C3CC3)c3ccccc3C2)cc1 2037884917 IEVNTXCXBYRJFA-UHFFFAOYSA-N 488.716 7.549 0 40 JKAB C[C@H](NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)c1ccccc1 674890 PUXBJFHQJQQNSR-KHDYIWLOSA-N 483.321 6.341 0 40 JKAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)[C@@H](C)Sc2ccc(Cl)cc2)CC1 840783 LFJCEYWKZYLVDZ-HZPDHXFCSA-N 483.486 5.326 0 40 JKAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=S)N[C@H](C)c2ccccc2)cc1 884313 UOTSGDMECYOCRQ-LJQANCHMSA-N 487.625 5.183 0 40 JKAB COC(=O)c1cc(OCc2cccc(C(F)(F)F)c2)c2c(c1)Oc1nc3ccccc3nc1O2 984197 CEWYBLQMGSEHFH-UHFFFAOYSA-N 468.387 5.912 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)o2)cc1 1008322 FJOUQPSRKIHZEO-HMAPJEAMSA-N 490.537 5.107 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=O)Nc2cccc(Cl)c2)cc1 1327571 AZKHEANOLJQFAC-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB Cc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1cnccn1 1332110 KNKKPRIZIYHANY-VWLOTQADSA-N 472.495 5.086 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1 1380166 QVLDDXWBOOZYSM-AREMUKBSSA-N 474.557 5.579 0 40 JKAB CCOc1ccc2ccccc2c1[C@H]1NC(=O)N(Cc2ccccc2)C(C)=C1C(=O)OC(C)C 1467259 IBLAHDNMWBCDMS-SANMLTNESA-N 458.558 5.731 0 40 JKAB CC(=O)Nc1c(Br)cc2c(c1Br)Cc1cc(Br)ccc1-2 1692046 IRQURCHUNXLBRB-UHFFFAOYSA-N 459.963 5.504 0 40 JKAB CC(C)Oc1ccc([C@H](CC(=O)NCC[C@@H](c2ccccc2)c2ccco2)c2ccccc2)cc1 1757728 USGBCOPELOOHQT-URLMMPGGSA-N 467.609 6.927 0 40 JKAB biogenic CCc1ccc(NCc2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)cc1 2094052 HYDISGQYNVAGDG-UHFFFAOYSA-N 487.381 6.362 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)ccc12 2113884 NHLIECAJDXAXPA-UHFFFAOYSA-N 457.567 5.290 0 40 JKAB biogenic CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 2147723 DDMWXAQSAJWVAS-RUZDIDTESA-N 485.536 5.303 0 40 JKAB biogenic CCCSc1nc2sc3c(c2c2nnc(SCCC(C)C)n12)C[C@@](C)(CC)OC3 2233598 GSOAYDBSKYPJPW-OAQYLSRUSA-N 450.699 6.221 0 40 JKAB CCCCSc1nnc2n(Cc3ccco3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2288005 WLSGNUADGVFUFK-UHFFFAOYSA-N 474.630 5.850 0 40 JKAB O=C(N[C@H](c1ccccc1)c1cccc(Cl)c1)N[C@H](c1ccccc1)c1cccc(Cl)c1 2299067 GDLNHTWXBSKNCF-CLJLJLNGSA-N 461.392 7.172 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccc(-c4ccccc4)cc2)n1-c1ccccc1)CCC3 2326603 IBCYFVLUCRSXLI-UHFFFAOYSA-N 466.631 6.895 0 40 JKAB CCOC(=O)CSc1nc(SCc2ccccc2)nc2sc3c(c12)CC(C)(C)OC3 2396759 ZISMQMIQYIHKGZ-UHFFFAOYSA-N 460.646 5.490 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1C[C@@H]1CCCO1 2408470 WEENWXAMYWFAAR-ORAYPTAESA-N 464.732 5.477 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccccc2Cl)cc1 2447458 AHEYVBNGMMKTTL-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Br)cc2)s1)c1ccccc1I 2669398 STBDTFRXEOUPLA-UHFFFAOYSA-N 499.171 5.353 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)sc(C)c1C 2738540 SRFCQFUOPNYFKN-UHFFFAOYSA-N 495.398 6.382 0 40 JKAB Cc1cc(=O)oc2cc(NC(=S)Nc3nn(Cc4ccc(Cl)cc4Cl)cc3Cl)ccc12 2809068 MXHPTFWNYOFNQL-UHFFFAOYSA-N 493.803 6.115 0 40 JKAB CC(C)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1 3198269 VDSSXNGCMXRHDO-UHFFFAOYSA-N 483.659 5.751 0 40 JKAB COc1ccc(Nc2nnc(S[C@@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)s2)cc1 3221442 RZRJNQVOICXSBN-JOCHJYFZSA-N 476.627 6.379 0 40 JKAB O=C(COC(=O)c1ccccc1NC(=O)c1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)OCO2 3234024 MZJLTAYTAVKXQE-UHFFFAOYSA-N 495.487 5.500 0 40 JKAB C[C@@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 3279243 PLWMDHDVVQAYCS-CQSZACIVSA-N 485.323 5.898 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)Nc1ccc2c(c1)OCCO2 3280775 SNXJBEZIBVNFAV-UHFFFAOYSA-N 459.936 5.107 0 40 JKAB COc1ccc(NC(=O)[C@@H](Sc2ncnc3sc(C)c(C)c23)c2ccccc2)cc1Cl 3314542 RCJMNFBXEXQFFU-FQEVSTJZSA-N 470.019 6.442 0 40 JKAB CC(C)(C)c1cc[n+](/C(C(=S)NCc2ccco2)=C(/O)c2ccc(-c3ccccc3)cc2)cc1 3326119 UOJLKJUGUXPVMV-UHFFFAOYSA-O 469.630 6.533 0 40 JKAB C[C@@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 3394516 UKRBQYUUGXYRBP-BBKFTCMMSA-N 465.496 5.462 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccccc1OC)N(C(C)=O)c1ccccc1-2 3655216 KEQAABXGICHYDE-XMMPIXPASA-N 464.591 5.664 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)cc1Cl 3668614 UTAPMJXGTBNBTR-UHFFFAOYSA-N 485.993 6.380 0 40 JKAB CCOc1ccc(NC(=S)N(CCN(CC)CC)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 6078373 ZHTYXMCMLXYPFE-UHFFFAOYSA-N 480.678 5.084 0 40 JKAB CCOc1ccc2nc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3-c3ccccc3)c2c1 6631076 VYWLCDXYGPZVAF-UHFFFAOYSA-N 491.616 7.093 0 40 JKAB CCOc1cc(/C=c2\sc3nc4c(C)c(C)ccc4n3c2=O)ccc1OCc1ccc(F)cc1 8425998 NLTIYGOZKUWELW-OYKKKHCWSA-N 474.557 5.191 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3cc(C)c(C)cc3C)cc12 8439080 XEESNRSMRXMPGX-UHFFFAOYSA-N 489.593 6.213 0 40 JKAB C1=C(c2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 8665347 HIGGIZGZNWCSID-SLGZMBILSA-N 492.615 6.814 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)Sc4nc(C)c(C)c(C)c4C(N)=O)cc3)sc2c1 8704918 XVWMWPZFMACBRN-QGZVFWFLSA-N 490.654 5.810 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)c2)cc1 8706641 GMTYEHBLJZXXLA-UHFFFAOYSA-N 491.638 5.425 0 40 JKAB Cc1c(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cccc1C(=O)O 8833312 MGRNXTDJFASGFU-SOFGYWHQSA-N 475.353 5.786 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CSc2nnc(C3CC3)n2-c2ccccc2)cs1 8893961 ANDAXJIOGDRQGM-UHFFFAOYSA-N 477.615 5.587 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3cc4ccc(OC)cc4nc3Cl)C2)cc1 9019683 IHRUGHYJMUFAGJ-VWLOTQADSA-N 471.944 5.897 0 40 JKAB COc1cccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2Cc2ccccc2)c1 9110145 HCLCHFINAIAURQ-UHFFFAOYSA-N 455.561 7.194 0 40 JKAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)N[C@H]1CCCc2ccccc21 9129145 UPIMGGIAMNJPRU-WIOPSUGQSA-N 498.608 5.066 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccc(C)c5)nc4c32)cc1 9159547 HVIHPWMBXPZXBO-VWLOTQADSA-N 470.532 6.547 0 40 JKAB COc1ccc(CN(C)C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1F 9255063 XTVZNKKNYFJMAV-UHFFFAOYSA-N 460.505 5.339 0 40 JKAB CCOc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)cc1 9361176 ICFDTDPCPAEQGC-UHFFFAOYSA-N 468.597 6.380 0 40 JKAB O=C(CSc1cn(Cc2ccc(Br)cc2)c2ccccc12)Nc1ccc(F)cc1 9391717 FUIOCAJNUSEWMG-UHFFFAOYSA-N 469.379 6.322 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCCCC3)cc21 9435673 YDDSMZNRBSKYML-UHFFFAOYSA-N 470.610 5.381 0 40 JKAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc(-c2cccnc2)n1C1CC1 9451531 CVHYCALDWLGRIF-UHFFFAOYSA-N 475.618 5.395 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1O[C@@H](C)C(=O)NCc1cccs1 9578582 LWHYLHRDRYMEIL-SFHVURJKSA-N 474.582 5.554 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3cccc(Cl)c3Cl)c2)cc1 10026516 DOTHBFCZTJOWCX-UHFFFAOYSA-N 493.412 5.099 0 40 JKAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 10111811 ZOAUBFDOFWRRLI-FQEVSTJZSA-N 480.630 5.065 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc2Cl)cc1 10112010 KWYYORPKXYUAET-GOSISDBHSA-N 485.049 6.238 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)NC(C)=O)cc1 10204300 XSSRILUTBYMFMT-HXUWFJFHSA-N 478.401 5.255 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2N1S(=O)(=O)c1ccccc1 10325735 BJQSQBFYQWNSSG-HXUWFJFHSA-N 484.577 5.871 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(F)c(Cl)c4)cc3C[C@@H]2C)cc1 10326825 XAMLSCPXKNHHNC-HNNXBMFYSA-N 458.942 5.180 0 40 JKAB Clc1ccc(/C=C2\CCc3cnn(-c4nc(-c5ccc(Cl)c(Cl)c5)cs4)c32)cc1 12311211 RWUHMAUSLVVRMM-OQLLNIDSSA-N 458.801 7.443 0 40 JKAB CCc1ccc2c(c1)C(c1ccc(OC)c(OC)c1)=NNC(c1ccc(Br)cc1)=N2 12486104 VJYQICCEYMUXFM-UHFFFAOYSA-N 464.363 5.463 0 40 JKAB CN(CCCNC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccccc1 12537073 QCXIZAHZZWNGBH-UHFFFAOYSA-N 483.707 5.170 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Nc3cccc(Oc4ccccc4)c3)cc12 12583632 QUOPBFAUHYMVTN-UHFFFAOYSA-N 459.958 7.093 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)Nc3nc4ccc(C)cc4s3)cc12 12584276 PKYLOYARWHTDET-UHFFFAOYSA-N 486.549 6.212 0 40 JKAB O=C(COC(=O)CSc1ccc2ccccc2c1Br)NC12CC3CC(CC(C3)C1)C2 12600715 HYMJAMDJLZMWIW-UHFFFAOYSA-N 488.447 5.323 0 40 JKAB Cc1ccc(S(=O)(=O)NC[C@@H](Nc2ccc(Br)c(C)c2)c2ccccc2)cc1 12639504 CXVJXEAANADIIT-JOCHJYFZSA-N 459.409 5.198 0 40 JKAB CCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)cc1 13039116 VYCRBKMXSFTEDT-LJQANCHMSA-N 461.583 5.716 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cc1OCC 13148753 PCISFKKNKKBWMO-UHFFFAOYSA-N 481.932 5.164 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(F)cc2)c(OC)c1 13502211 QENVVEOGIIQAFG-AREMUKBSSA-N 491.563 5.075 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)N1c2ccccc2Sc2ccccc21 13717153 FAIVOKQLJQHLJU-UHFFFAOYSA-N 461.439 7.239 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccccc1C(=O)NC1CC1 14129443 BVVJSZRQCMVYKY-UHFFFAOYSA-N 472.545 5.059 0 40 JKAB CCOc1ccc(NC(=O)CNC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)cc1 14153153 OXPACTWGWFEPCG-UHFFFAOYSA-N 457.766 5.629 0 40 JKAB Cc1nn(Cc2ccc(Br)cc2)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1 14224436 AYRSQIKHWCOGCH-UHFFFAOYSA-N 470.392 5.265 0 40 JKAB Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 14275004 UIAGEPMPEKUDSV-FNORWQNLSA-N 475.353 5.786 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@H](C(C)(C)CC)C4)N2)cc(Br)c1O 15946189 GFPKVSVRLATBOH-RNODOKPDSA-N 493.467 6.585 0 40 JKAB COc1cccc(/C=C(/C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c1 15978609 RNEWRXFVRMTPND-DEDYPNTBSA-N 489.877 6.090 0 40 JKAB COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C)cc2)cc1OC 16291936 CEMVMLSWVHLONP-QHCPKHFHSA-N 461.558 5.012 0 40 JKAB O=C(NCc1cccc(CNC(=O)c2cccc(C(F)(F)F)c2)c1)c1cccc(C(F)(F)F)c1 16398769 CVJQIFSBJAIDOE-UHFFFAOYSA-N 480.408 5.584 0 40 JKAB O=C(CSc1ccccc1)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1 16450813 GQWSTUGHOFSNII-SDNWHVSQSA-N 492.044 5.433 0 40 JKAB CCCC[C@](CC)(CCCNC(=O)Nc1cccc(Cl)c1)CNC(=O)Nc1cccc(Cl)c1 16637601 PWLIBILEVGDZSV-RUZDIDTESA-N 493.479 7.303 0 40 JKAB CC[C@H](C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1cccc(Cl)c1)c1ccccc1 17269194 MUIHXZUHZGJVII-FQEVSTJZSA-N 471.952 5.095 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccs3)c2-c2nc3ccccc3s2)C1 17297163 PWLOHVWNCVXYDY-MDZDMXLPSA-N 495.651 6.253 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3Cl)nc2c1 19894093 KUKVPOLQURPBQS-UHFFFAOYSA-N 456.354 6.237 0 40 JKAB O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 19937744 AJMMZKPGZCZYFY-UHFFFAOYSA-N 475.776 5.309 0 40 JKAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CCC3=CCCCC3)c3nc4ccccc4n32)cc1 19962063 OVMPDCRHRINHSN-DEOSSOPVSA-N 486.572 5.020 0 40 JKAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 20016952 YRBMCJRDDIVAMN-LLVKDONJSA-N 499.313 5.191 0 40 JKAB COc1ccc([C@H]2CC(=O)c3cn4nc(SCc5ccc(Br)cc5)nc4nc3C2)cc1 20671652 YFBTXPOJCUNSLY-MRXNPFEDSA-N 495.402 5.100 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2Cl)CC1 21124714 NYSACLSXXYVHLN-UHFFFAOYSA-N 486.056 5.350 0 40 JKAB O=C(C1CCN(c2nc3ccccc3o2)CC1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 21439773 JHPCXCKXWRLHBI-UHFFFAOYSA-N 475.570 5.110 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1 22233560 MVYVRVCCQYSEHC-UHFFFAOYSA-N 497.375 5.116 0 40 JKAB CCCCc1ccc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)cc1 22253695 CGXXCYAPEDYAQV-UHFFFAOYSA-N 496.629 5.265 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccc(C)cc2C)cc1 22317453 HHALWNLAVHTNAW-VWLOTQADSA-N 462.615 5.001 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OCc5ccccc5)cc4)cc3n2)cc1 22748849 XKFMQWDYABCZTO-UHFFFAOYSA-N 490.607 6.903 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)c(Cl)c1 23127064 QLZWBAUQNATKPX-UHFFFAOYSA-N 455.992 5.355 0 40 JKAB CCc1cccc2c(C(=O)[C@H](Nc3ccc(NC(=O)CN4CCOCC4)cc3)c3ccccc3)c[nH]c12 23627681 GCJUTXSOURFWAH-GDLZYMKVSA-N 496.611 5.037 0 40 JKAB Cc1cc(C)nc(Sc2ccc(NC(=O)c3cnn(-c4ccccn4)c3C(F)(F)F)cc2)n1 24654248 MUMJMACNNIDKAA-UHFFFAOYSA-N 470.480 5.096 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl 25424897 WMZRIDYKKOCOLZ-MRXNPFEDSA-N 461.974 5.109 0 40 JKAB CCN(C(=O)CSc1nnc(Nc2ccccc2OC)s1)c1nc2ccccc2s1 25930246 FDJMWZQLCGOWAO-UHFFFAOYSA-N 457.606 5.045 0 40 JKAB O=C(NC1CCCCC1)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(F)cc4)cn13)CCCC2 27526122 UQFYDKPFSAQRTQ-UHFFFAOYSA-N 490.022 7.266 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2cc(C)ccc2C)cc1 28047425 GFXPVXRPQUXTGW-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB CCN(C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3)c12)c1ccccc1 32975092 LPZYTEKQPGHODR-UHFFFAOYSA-N 471.607 5.765 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4Cl)sc3c2)c1 33000632 ZBJDTWHEZXOMFG-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4ccc(SC)cc4)CC3)ncn2)cc1 33311989 XZHOXFTYTCTZHO-UHFFFAOYSA-N 462.619 5.086 0 40 JKAB CC(=O)Nc1ccc(Br)cc1-c1nc2ccccc2nc1O[C@@H](C)c1ccccc1 35146719 ZHIRMWULTJDYJE-HNNXBMFYSA-N 462.347 6.158 0 40 JKAB COc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1 35289635 OXVLNZPAHGVLIU-HSZRJFAPSA-N 485.506 5.329 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13c4c(OC)ccc(OC)c4[C@@H](C[C@@H]12)[C@H](C(C)C)[C@H]3O 35361511 DLBTTXKMLBYQCR-VAAIVFMOSA-N 470.650 5.471 0 40 JKAB C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 35456209 RLTDMRMWVUCOAI-GVIWUKLHSA-N 470.694 6.724 0 40 JKAB biogenic,in-vitro COc1ccc(CC(=O)Nc2sc3c(c2-c2nc(-c4ccc(C)cc4)no2)CCCC3)cc1 35671313 XCLSAOBULOJDSH-UHFFFAOYSA-N 459.571 5.842 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(NC[C@@H](c4ccco4)N4CCOCC4)ncnc32)c1 35681696 SJSHLPUNWWEUTO-VWLOTQADSA-N 479.584 5.474 0 40 JKAB COc1ccc(/C=C/c2nc3ccccc3nc2OCC(=O)c2ccc3c(c2)CCCC3)cc1 36092273 BATDESGGSQUOGX-SFQUDFHCSA-N 450.538 5.949 0 40 JKAB C=C(CC[C@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 38515809 KPKYWYZPIVAHKU-QHZMIEPDSA-N 482.705 6.745 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 38754100 UMBKRXVGCAUSLU-QFIPXVFZSA-N 472.994 5.554 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(OC(C)C)cc3)ccc2C)c1 38757094 KDJWMCZDMUETKP-UHFFFAOYSA-N 466.603 5.130 0 40 JKAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)C1 44939109 PVNMKTVVPUHEIB-QFIPXVFZSA-N 483.656 6.721 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2CC)cc1 45972198 FPLUHEWSALDGCZ-UHFFFAOYSA-N 477.655 6.218 0 40 JKAB COc1ccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cccc(Cl)c4)c3)cc2)cc1 49422232 UQKNWYPSHHLITO-UHFFFAOYSA-N 474.948 5.027 0 40 JKAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)[C@@H](C)Oc3cccc(C(C)C)c3)n2)cc1 59299871 XUQSJBOXFAJNDV-DLBZAZTESA-N 451.592 5.537 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3cccc(C(C)C)c3)nc3ccsc3c2=O)c1 67217053 SRVFXFPMJAMBSN-UHFFFAOYSA-N 463.628 5.918 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nc3ccsc3c2=O)c(C)c1 67217385 XJVZQLNMGHCHCG-UHFFFAOYSA-N 490.437 6.102 0 40 JKAB COc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)c(OC)c1 67258889 YIWXVSLFMQDJDX-UHFFFAOYSA-N 460.599 5.993 0 40 JKAB Cc1cccc(Cn2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2)c1C 67321257 HZIPHLNTWKKMGT-UHFFFAOYSA-N 458.587 5.253 0 40 JKAB O=C(CCc1nc(CSc2nc3cc(Cl)ccc3o2)no1)Nc1ccc(F)cc1F 95481952 XAXQCXWQMJVJGR-UHFFFAOYSA-N 450.854 5.006 0 40 JKAB O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccccc1 95532147 WVSSRUDJYABJLP-QHCPKHFHSA-N 499.954 5.391 0 40 JKAB Cc1oc2ccccc2c1-c1cs/c(=N\S(=O)(=O)c2ccc(Cl)s2)n1-c1ccccc1 96299941 IUXAOGFBXZZESW-GYHWCHFESA-N 487.027 6.265 0 40 JKAB ON1C(CSc2nc3ccccc3[nH]2)=C(CSc2nc3ccccc3[nH]2)N(O)c2ccccc21 100971656 FVHDQFWPUJUXHI-UHFFFAOYSA-N 488.598 5.640 0 40 JKAB CC1(C)CC2=Nc3nn(-c4ccccc4)c(O)c3[C@@H](c3ccc(C(F)(F)F)cc3)C2=C(O)C1 102678401 WPWVBWOGSHDDGV-IBGZPJMESA-N 453.464 6.447 0 40 JKAB CCCCOc1cccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)c1 102865325 JXVUOTIVTGPURB-XMMPIXPASA-N 486.534 7.220 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C(=O)N1Cc1ccccc1 106682031 KJHGXWRDNPYOIT-XKZIYDEJSA-N 453.922 6.295 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)cc1 106781110 FBOBDSVMYLVXSL-HMAPJEAMSA-N 463.511 5.377 0 40 JKAB Fc1cccc(Cl)c1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN12 106937401 NVGSMHKVDLNIGS-UZLBHIALSA-N 463.759 6.545 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1Cl 107729681 CNAIFMVNMGLXCB-LBPRGKRZSA-N 469.825 6.042 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1)c1cccc(Cl)c1 113944139 GYCQURFZYLZQHS-XMMPIXPASA-N 469.006 5.114 0 40 JKAB CO[C@H]1C=C2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@@H](C)CCCC(C)C)[C@@H]21 118929399 LPUOAEQZYUTGJX-ODTMJQNISA-N 458.727 7.584 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(C)c3C)cc2)c1 216261269 SZEJPIKZJMSVSX-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 222553452 CWFXDXFJTLQSMQ-HXUWFJFHSA-N 455.813 5.521 0 40 JKAB COC(=O)c1cn(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c2ccccc12 222574063 WRCSBRLJPRMMDE-UHFFFAOYSA-N 490.581 5.087 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222671523 MHPRHGSFJLOCCU-MRXNPFEDSA-N 467.462 5.559 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 222840377 MLFXPKVMCJXFMR-VWLOTQADSA-N 497.060 5.217 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 222999270 GBYJYVWBHBUDMT-SFHVURJKSA-N 465.034 5.354 0 40 JKAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl)c1ccc2c(c1)CCCC2 223095346 ILFWNKNUALKUHV-AREMUKBSSA-N 497.060 6.209 0 40 JKAB CC[C@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223120227 VXSUJCFXCPNGLZ-QHCPKHFHSA-N 477.070 5.341 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223316511 UPQXOTUIQJSXDU-OAQYLSRUSA-N 465.421 5.223 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 223347923 HAGXFPHIRMRVOP-HSZRJFAPSA-N 467.009 5.594 0 40 JKAB O=C(NCc1ccccc1Cl)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223356538 PGXHJMHMROQNFT-PMERELPUSA-N 497.038 6.359 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1C 223447366 SQIXJOJXBBEORV-RTBURBONSA-N 497.488 5.338 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 223481942 GXYKQSINKVBKOB-LJQANCHMSA-N 485.839 5.748 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1C 223485612 TYIYNYZOHLGQMQ-QGZVFWFLSA-N 471.450 5.342 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2cccc(Cl)c2C)cc1 223603967 LMTXNAAZCKACSW-UHFFFAOYSA-N 491.440 5.164 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(OC)cc2)cc1 223771715 NVYAJGUFGIPEGD-DQEYMECFSA-N 456.571 5.067 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OCC)cc3)o2)cc1 223833256 KSXXNNQYMTZOBJ-KAYWLYCHSA-N 485.609 6.316 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223833593 YYAQWICJVHWVIM-LOSJGSFVSA-N 485.565 5.616 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 223843823 DCPDEBUAGWIPEV-QFIPXVFZSA-N 479.448 5.713 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 223852118 CWFLZIFHLAPCFL-JOCHJYFZSA-N 465.421 5.404 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 223868332 KXSHSCKTRXJTQA-QGZVFWFLSA-N 463.018 5.188 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 223990490 FXGZYOODXOZODT-QFIPXVFZSA-N 463.043 5.164 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)cc(C)c2)c2ccc(C(C)C)cc2)cc1 224060622 KVSHTAJXHRKGSP-UHFFFAOYSA-N 494.657 5.126 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1ccccc1C(C)(C)C 224174276 HMKPYSBNFBZWSC-UHFFFAOYSA-N 488.628 5.543 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 224196631 SBYNVEBKWPICQT-DEOSSOPVSA-N 482.983 5.024 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1C 224281175 ORTHMYGOJQAWGE-DQEYMECFSA-N 469.566 5.834 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 224478820 YFJUNDOXYOCYHU-NRFANRHFSA-N 467.462 5.479 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224593574 NCIIQCHWOLDHGK-SANMLTNESA-N 480.649 5.238 0 40 JKAB CC(C)c1ccc(N(Cc2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2)S(C)(=O)=O)cc1 224666310 IOBXHZLTPCCERO-UHFFFAOYSA-N 458.668 5.721 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 224671380 TYSFKRWQUNPPHZ-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cccc(Cl)c1 224707782 IORYNMYCBIRYTG-MRXNPFEDSA-N 497.886 5.278 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 224758018 SYTSLRGRBPCYQS-MUUNZHRXSA-N 480.608 5.383 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)ccc1F 224891346 FUQYDHMHAFRUAO-UIOOFZCWSA-N 471.605 5.568 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)ccc1F 224908241 LQCHWFNDPBSFNV-DNQXCXABSA-N 472.545 5.195 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 224967085 BBTNFZDYDOFYGW-SFHVURJKSA-N 465.421 5.404 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1C 224979484 YKXJISMXZAYPDT-LJAQVGFWSA-N 486.631 5.684 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)ccc1NC(=O)C(C)(C)C 225093868 MCHYBGWSYXVQCJ-BJKOFHAPSA-N 491.661 5.634 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 225120174 SRXBBFIWYMRDPO-DLBZAZTESA-N 495.845 5.122 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 225224988 WKFDMJSAARHKEE-LJQANCHMSA-N 471.812 5.359 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1C 225369467 FRHFLYZVWZGICP-NDEPHWFRSA-N 486.656 5.547 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225415781 HIICLATUVUNWAF-SJORKVTESA-N 497.488 5.567 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2Br)[C@@H](C)C(=O)NC(C)C)c1 225509322 GPMCHIVRCVCSCI-IBGZPJMESA-N 489.454 5.202 0 40 JKAB CCOc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3CCc3ccccc3)n2)cc1 225530333 LILJMZOXPBCXES-UHFFFAOYSA-N 484.581 5.380 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225608852 VQEBQFPGGUBHHC-QGZVFWFLSA-N 479.448 5.612 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 225640673 AOKBDGLJGWWBEG-INIZCTEOSA-N 498.410 5.049 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 225694093 UWUNBBYIOYPFDV-FOIQADDNSA-N 469.384 5.233 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 225694222 VDFRCGGQAUSESN-BTYIYWSLSA-N 469.384 5.233 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 225723579 YLYSGDAOGALHOG-KKSFZXQISA-N 451.394 5.094 0 40 JKAB CC(C)Oc1ccc(NC(=O)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc2)cn1 225944292 VIKYXSWYLCRBOD-UHFFFAOYSA-N 450.582 6.231 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)N[C@H](C)c2ccccc2)n1 225961411 VDHOCMCWHQVOEJ-VQTJNVASSA-N 452.672 5.283 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3ccc(C)cc3[nH]c2=O)C[C@@H]1c1ccc2nccnc2c1 226779612 KOOIZYKABFWYFI-AREMUKBSSA-N 473.536 5.144 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccs2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2S3)cc1 245242105 ZJMRIKJITQOFAO-CJBVTVNNSA-N 468.669 5.571 0 40 JKAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2ccc(OCc3nccn3C)cc2)CC1 257217712 DAGVXBQZUBOSQC-UHFFFAOYSA-N 490.431 5.366 0 40 JKAB C[C@]1(CCC(=O)O)Oc2ccccc2[C@H]2OC[C@@]3(CCCN(C(=O)CC4CCCCC4)C3)C[C@@H]21 257224593 FCMCMOBBTHXUTK-AXCRSINUSA-N 469.622 5.359 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21 257284073 PBDQYQGRHKPCGM-HNEOCMPFSA-N 471.638 6.385 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2CCC[C@@H](c3cccc(Cc4ccccc4)n3)C2)cn1 257290128 QBRUPYHWNCCWRZ-HSZRJFAPSA-N 464.569 5.583 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC4(CC3)CC(=O)NC[C@@H]4c3cccc(F)c3)CCCCC2)cc1 257291627 QHXGOJIZQRHZBN-RUZDIDTESA-N 462.609 5.249 0 40 JKAB CC1(C)Oc2c(cccc2C(F)(F)F)[C@@H]2O[C@@H]3CCN(Cc4ccccc4OCC(=O)O)[C@@H]3C[C@H]21 257310177 UDZXZTBPYRSGDN-ZNTQHIFFSA-N 491.506 5.061 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccccc1 408554579 CJSGRBDWZMUDGW-UHFFFAOYSA-N 465.358 5.445 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccccc1F 408558431 RSNTXQAQMXQBIZ-UHFFFAOYSA-N 483.348 5.584 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(F)cc4F)o3)C2=O)c(C)c1 408600851 GQBWXCJNRUSPKK-SRZZPIQSSA-N 468.481 5.517 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(Cl)c2)c1C 408663185 GXBACPLDTABOHP-UHFFFAOYSA-N 481.774 5.010 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408670498 SMFQVWNEDPASPQ-QGZVFWFLSA-N 468.380 6.278 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1c(C)cccc1C(C)C 408674572 AFQOQWARANVGBE-UHFFFAOYSA-N 452.576 5.245 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(Cl)cc3)n2)cc1C 408693665 BPUDOYOSMGXFMG-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccccc2Cl)nc1-c1ccc(Cl)cc1 408700224 ZSYOHOZBBUMNKB-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1 408705774 NDOZODKKRUAXJT-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Br)cc3)cc2-c2ccc3ccccc3c2)c1 408724401 JTVOGUWGLFBIBM-UHFFFAOYSA-N 482.381 7.016 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 408733252 WQVGBCOULXXJKH-YFJHUXEUSA-N 469.924 5.170 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OC 408810287 IOIAHMSWIPFBPX-QHJBJVPESA-N 451.612 6.148 0 40 JKAB CCOc1c(Cl)cc(Cl)cc1/C=C1\SC(=O)N(Cc2ccc(Br)cc2)C1=O 408876207 NTUAJCZUPQTPQU-PXNMLYILSA-N 487.202 6.391 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(OC)cc4)cc3)C(=O)O2)cc1 409005800 WFOMJRPVGIYQHT-BWAHOGKJSA-N 471.509 5.438 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1c1ccccc1 409012841 LKHPQXJQGMNESL-DEDYPNTBSA-N 467.294 5.265 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)cc2Br)cc1 409018177 YBXYUYNFXWDGSP-LPYMAVHISA-N 495.348 5.569 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409053520 KPYVKECPHRHFIM-XKZIYDEJSA-N 495.940 5.867 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1OCC 409062160 ORAGLSLMXSPOFQ-ZDLGFXPLSA-N 482.783 6.141 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1 409099783 LOSNHHAZTGHRGX-UHFFFAOYSA-N 466.969 6.020 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N1CCN(Cc2ccccc2)CC1 409181366 BRYJDHGMPFOQER-GKZZXVBYSA-N 477.652 5.941 0 40 JKAB Cn1c(-c2ccccc2)c(-c2ccccc2)s/c1=N\C(=O)C(c1ccccc1)c1ccccc1 409204475 HXJPWYIZXVEMIF-KTMFPKCZSA-N 460.602 6.680 0 40 JKAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4c(Cl)cc(Cl)cc4Cl)n3C)oc12 409349779 QVNQKRZYBIDNTA-UHFFFAOYSA-N 497.791 5.928 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409393124 VMRXUWYUOJRQEB-LLVKDONJSA-N 482.216 5.340 0 40 JKAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc1-c1ccccc1 526052343 BCXBMQRGDOCPEG-ROUUACIJSA-N 468.644 5.642 0 40 JKAB CCc1cc(C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)sc1-c1ccccc1 585152269 IEAFZDLYMCYQFV-OAQYLSRUSA-N 474.047 5.460 0 40 JKAB C[C@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCC(=O)O)CCc3ccccc3)ccc2O1 585266497 DQNDCKWWGUTEGM-NDEPHWFRSA-N 495.978 5.575 0 40 JKAB Cc1ccccc1CCNC(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1 643576704 VAHJVIVEVWWQGO-UHFFFAOYSA-N 473.617 5.296 0 40 JKAB Cc1nn(C(=O)c2ccc(COc3ccc(Br)cc3)cc2)c(C)c1Br 659194 MQNRPTMEKHHJSY-UHFFFAOYSA-N 464.157 5.292 0 40 JKAB Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1 923521 KYNJHYTZLFOPDV-IBGZPJMESA-N 475.593 5.505 0 40 JKAB COc1cccc(C(=O)COC(=O)c2cc(-c3cccs3)nc3c(C)c(Cl)ccc23)c1 993237 YDQSHGNGBZBYET-UHFFFAOYSA-N 451.931 5.973 0 40 JKAB O=C(CSc1nc(C2CC2)nc2ccccc12)Nc1nc(-c2ccc(Cl)cc2)cs1 1332636 UCFLVSBDFNINMD-UHFFFAOYSA-N 452.992 6.015 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)C(=O)c3ccc(C)cc3)cc2c1 1359384 PBOYXLWDJBNAMJ-UHFFFAOYSA-N 484.596 5.301 0 40 JKAB O[C@H](c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCCN1 1568016 QFSFJKOAOYSRNK-NZQKXSOJSA-N 480.452 6.629 0 40 JKAB O=C(c1ccccc1)N1[C@@H](c2ccccc2)[C@]1(c1ccccc1)C1(c2ccccc2)SCCCS1 1664240 OWEWDXOMHOASRU-LCOHPWJPSA-N 493.697 7.502 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)coc3c2)cc1 1771723 GEYJNEHZZDTIRN-UHFFFAOYSA-N 464.473 6.480 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccc(OCC)cc3)c3ccccc3n2)cc1 2105808 AHZOZABPEOMHMC-NRFANRHFSA-N 468.597 6.970 0 40 JKAB O=C1c2ccccc2N[C@@H](c2ccc(OCc3c(Cl)cccc3Cl)cc2)N1c1ccc(F)cc1 2177240 ZTEKJQZQWDTVBS-AREMUKBSSA-N 493.365 7.483 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(C)c4OC)ccc3o2)cc1Cl 2231370 TZMSSCFQNYEUGF-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB Brc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2N=CNC2=N3)cc1 2253513 YIOXUNBVHHKEDH-NHCUHLMSSA-N 463.360 5.315 0 40 JKAB COc1ccccc1NC(=O)CSc1ncnc2c1sc1nc(C(C)C)c3c(c12)CCC3 2255079 KGTSBABPZVLEFP-UHFFFAOYSA-N 464.616 5.591 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CCCCC4)cc1 2274707 QPBWUYXSOPSTGT-UHFFFAOYSA-N 460.624 6.000 0 40 JKAB COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(Sc3nc4ccccc4[nH]3)n2)cc1 2277622 HCFRHZLUCSABFQ-UHFFFAOYSA-N 471.546 5.404 0 40 JKAB CCCCOc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 2346964 WHGRQLCWISPAGL-UHFFFAOYSA-N 482.993 6.007 0 40 JKAB CCCCc1nc2sc3c(SCC(=O)Nc4ccc(C)cc4)ncnc3c2c2c1CCC2 2360283 LAEBGCMUXUHWPC-UHFFFAOYSA-N 462.644 6.110 0 40 JKAB COc1ccc([C@@H](NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)cc1 2371565 LUPXDMDXJKQHFU-NDEPHWFRSA-N 479.686 7.133 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)c(OC)c1 2395356 OAHBZIVHPFEUIW-DQEYMECFSA-N 490.922 5.301 0 40 JKAB O=C(CCc1ccccc1)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@H](c1ccc(Cl)cc1)N2 2416424 JGVXKMQCCDHDAF-PKTZIBPZSA-N 475.955 5.788 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 2444672 CQHBLGXWFGJKSZ-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1C 2624044 DKGMDVNJDWFTLI-SFHVURJKSA-N 493.604 5.185 0 40 JKAB Cc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCC(Cc3ccccc3)CC2)cc1 2667940 BOOVKYNGARUIJD-LJAQVGFWSA-N 498.692 7.563 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccccc2)cc1 2713451 UFGFGBKTPYRKAN-UHFFFAOYSA-N 485.565 5.321 0 40 JKAB O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc(Cl)s3)cc2)cc1)c1ccc(Cl)s1 3199174 PDCZOQDSEWXUDF-UHFFFAOYSA-N 487.433 7.212 0 40 JKAB COc1ccccc1Nc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 3221901 ZKYUQAYSNBKODE-UHFFFAOYSA-N 494.982 7.197 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N[C@H](C)[C@H](c3cccs3)N3CCCC3)cc12 3265066 FHVVRMVZRQSQTH-VGOFRKELSA-N 450.633 5.412 0 40 JKAB COc1ccc(-n2c(SCc3ccc(F)cc3Cl)nnc2-c2ccccc2OC)cc1 3293289 XKBLFJOZXQFXSO-UHFFFAOYSA-N 455.942 6.036 0 40 JKAB C[C@H](OC(=O)Cc1c(F)cccc1Cl)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3335664 VUGCQUCLINASMH-JTQLQIEISA-N 487.767 6.022 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)ccc1N1CCCCCC1 3357158 QIQMBVKEGKDJAT-UHFFFAOYSA-N 487.847 5.682 0 40 JKAB O=c1cc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c2cc3c(cc2o1)CCC3 3398724 WVKZQNRPIPJEDT-UHFFFAOYSA-N 486.984 5.870 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1ncc(Cl)cc1Cl 3457536 KXCLFJGHFBHWDW-SNVBAGLBSA-N 452.342 5.240 0 40 JKAB CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@@H](c3cccc(Br)c3)N2C1=O 3636826 FVJOBZVZFHZUNR-UYAOXDASSA-N 485.403 5.231 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccc(I)c1 4109787 BKMCQLHLEZIMHT-UHFFFAOYSA-N 460.237 5.163 0 40 JKAB CC(C)(C)C(=O)Nc1ccc2nc(Cc3ccccc3)n(Cc3ccc(Cl)cc3)c(=O)c2c1 6074266 ZWONBKHTKVPJNT-UHFFFAOYSA-N 459.977 5.674 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 6135502 XAOTWNORLBHCRF-UHFFFAOYSA-N 471.626 5.807 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2cccc(Cl)c2)cc1 6245412 WFKRPFFRDPFKNW-UHFFFAOYSA-N 492.048 6.189 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@H](C)c3ccccc3)cc12 6321917 JDGMWCGCLGZJGK-HXUWFJFHSA-N 499.636 5.512 0 40 JKAB CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 6878418 ZUOUJVKVAWVAKF-UHFFFAOYSA-N 469.920 5.313 0 40 JKAB COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)c(OC)c1 6924518 WUEJZKUKZIFPQI-ACCUITESSA-N 452.432 5.592 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)CC1 8429947 JMYKBRNFBVICFW-UHFFFAOYSA-N 492.406 6.180 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)cc12 8439930 OPBAYVJDNWOMIX-UHFFFAOYSA-N 497.956 5.607 0 40 JKAB CCOc1cc(Br)cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1O 8452997 CUQOHAPRTYQDMM-UHFFFAOYSA-N 461.359 6.696 0 40 JKAB C/C(C=NNC(=O)c1ccn(Cc2cccc(Br)c2)n1)=C/c1ccc(C(C)C)cc1 8781376 LWIVVOLFGDOGNQ-KGSSRSFPSA-N 465.395 5.636 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1F)c1ccccc1F 8810677 WLNLRIPBVYVNMI-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3n2)cc1 8832174 PVYQADHLTHHBMQ-UHFFFAOYSA-N 456.933 6.457 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1sc2ccccc2c1Cl 8832185 WPSGROHHSSXZFP-UHFFFAOYSA-N 460.990 6.973 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1 8832534 BEKBYHICEDCRDU-UHFFFAOYSA-N 451.954 5.301 0 40 JKAB O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1cccc2c(Cl)cccc12 8833117 XASIOQCRCHJFBL-UHFFFAOYSA-N 473.941 6.134 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC 8846271 UOCHZGOGHJKHGT-SANMLTNESA-N 484.552 5.429 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2cc3c(C)nn(CC(C)C)c3s2)cc1 8855760 GXZTVAJQYPXNDR-UHFFFAOYSA-N 462.575 5.575 0 40 JKAB CCC(C)(C)[C@@H]1CCc2oc3cc(C)c(NS(=O)(=O)c4cccc5cccnc45)cc3c2C1 8870419 PPOSJIFTJHNCCX-LJQANCHMSA-N 462.615 6.631 0 40 JKAB C[C@H](c1nnc(SCC(=O)N2CCC[C@H]3CCCC[C@@H]32)n1-c1ccc(F)cc1)N1CCCCC1 9155340 SWDRYKIBCUYQLM-VIZSFHNOSA-N 485.673 5.227 0 40 JKAB COc1ccc(SCC(=O)Nc2cccc(-c3nc4sc(C)c(C)c4c(=O)[nH]3)c2)cc1 9167285 YWCDPRDCHKACHW-UHFFFAOYSA-N 451.573 5.008 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2 9190432 ZTTAZXSMERWJCE-UHFFFAOYSA-N 460.603 5.618 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1 9226558 YDRJXSLZAWKVSI-UHFFFAOYSA-N 469.372 6.331 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(Cl)c(Cl)c1)N(Cc1cccnc1)C3=O 9234657 VGXGNFNXSKXTKR-OAQYLSRUSA-N 485.754 6.202 0 40 JKAB COc1ccc(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2ccccc2)cc1Cl 9285439 DNIAFJVDLXPWMO-UHFFFAOYSA-N 456.999 5.137 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1cc(Cl)ccc1OC(=O)c1cc(Cl)ccc1OC 9289267 LALGNRGIALDGLI-UHFFFAOYSA-N 480.731 6.136 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)c(F)c2)n1-c1ccc(Cl)cc1 9307750 FJIZSZHHVALERN-UHFFFAOYSA-N 482.968 5.775 0 40 JKAB CCC(=O)N(CC[C@H](c1ccc(F)cc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC)cc1 9307792 WZDSKPQMYXCZFB-MUUNZHRXSA-N 463.593 6.582 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccccc2Cl)cc1 9309271 SJKYQJHTVVGYAG-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccccc2)cc1 9309348 SAORVUTZGIOKKN-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB Cc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3C)c3ccccc23)cc1 9391843 CRDWWOUHIOLQOO-UHFFFAOYSA-N 457.599 5.419 0 40 JKAB COc1ccccc1OCC(=O)Nc1c(C(=O)Nc2ccc(Cl)cc2)oc2ccccc12 9414166 ZMLWJGFAPTYFOI-UHFFFAOYSA-N 450.878 5.365 0 40 JKAB Cc1ccc(C)c(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)c1 9428238 ZCHFHWPYPDEOJB-UHFFFAOYSA-N 452.598 6.598 0 40 JKAB CC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(F)cc4)n32)CO1 9462209 MCVNXCYOTLGNIW-UHFFFAOYSA-N 492.601 5.378 0 40 JKAB CCOc1ccccc1[C@@H]1C2=C(Nc3ncnn31)c1ccccc1O[C@H]2c1ccc(OC)c(OC)c1 9489409 ZKPNWQMZBDKPOL-SXOMAYOGSA-N 482.540 5.254 0 40 JKAB Cc1ccc(-c2n[nH]c(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)n2)cc1 9514357 YQHJIHRPCKZVJH-KRWDZBQOSA-N 465.629 5.373 0 40 JKAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCc2sccc2[C@@H]1c1cccs1 9515375 YDWZRNWJASKRIK-OAQYLSRUSA-N 455.992 5.620 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9517022 LRNOLNFGMVEYJV-UHFFFAOYSA-N 493.589 5.464 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H](c1ccc(N(C)C)cc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 9602040 RZGFIQUDMYCAKL-GDLZYMKVSA-N 468.685 8.023 0 40 JKAB CCOC(=O)C1CCN(Cn2nc(-c3c[nH]c4ccccc34)n(-c3ccc(Cl)cc3)c2=S)CC1 9712873 OHHUKDFAPKSCAX-UHFFFAOYSA-N 496.036 5.438 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2[C@@H](C)N2CCCCC2)cc1 9781545 WRUJBLWONCMWPK-HXUWFJFHSA-N 479.650 5.170 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1C 9829946 IEPPVLPQONPVIP-UHFFFAOYSA-N 463.950 5.124 0 40 JKAB O=C(Cc1ccccc1)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl 9948565 NCLCUYYTCQYZLG-UHFFFAOYSA-N 466.372 5.692 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 10119424 ZPQAMEBUAUTEOM-UHFFFAOYSA-N 454.979 5.467 0 40 JKAB O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1sc2cc(Cl)ccc2c1Cl 10120064 JJNRJAKDBVZMRR-UHFFFAOYSA-N 453.350 7.192 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSc3ccc(Cl)cc3)cc2C)cc1 10332113 FXJYJFGWLLYRKH-UHFFFAOYSA-N 475.035 5.280 0 40 JKAB COc1ccc(CCNC(=O)Cc2c(C)c3c(cc(C)c4c(C(C)(C)C)coc43)oc2=O)cc1OC 11867406 ASNUHPQMKOEFCT-UHFFFAOYSA-N 491.584 5.372 0 40 JKAB c1ccc(COc2ccc([C@@H]3Oc4ccccc4[C@H]4CC(c5ccc6ccccc6c5)=NN34)cc2)cc1 12276126 GUAOHKRJCJJYJG-VTIYRKAUSA-N 482.583 7.661 0 40 JKAB CC(C)c1ccc(Nc2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)s2)cc1 12311542 NWUTXTDFLQJFDN-UHFFFAOYSA-N 466.676 5.979 0 40 JKAB COc1cc(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3-c3ccccc3)cc2)cc(OC)c1OC 12418569 HMTWDPZCFUCFKZ-UHFFFAOYSA-N 497.473 5.836 0 40 JKAB CCCCOc1ccc(C2=NNC(c3sc4cc(C)ccc4c3Cl)=Nc3ccccc32)cc1 12484254 MFZGDKPAJPVYTK-UHFFFAOYSA-N 474.029 7.476 0 40 JKAB C(=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)\c1nc2c(ccc3ccccc32)s1 12487468 MVVSJUIUJMYQCW-NTCAYCPXSA-N 487.584 7.244 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 12607208 HYBDTNCOETYVAW-UHFFFAOYSA-N 491.620 5.650 0 40 JKAB CCOC(=O)[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)c1ccccc1 12620230 MPGMXTDLIIWYJH-NRFANRHFSA-N 450.947 5.436 0 40 JKAB Cc1nc2cc(C(=O)OCC(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2n1-c1ccccc1 12641529 NLJAXOKSWMQOBM-UHFFFAOYSA-N 489.575 5.720 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C(C)(C)C)no3)n2C2CCCCC2)cc1 12695229 OVPFLLCWRRKFAI-UHFFFAOYSA-N 469.611 5.475 0 40 JKAB Cc1cc(C)c2c(n1)sc1c(=O)n(-c3ccc(Br)cc3)c(-c3ccccc3)nc12 13018448 ILJYDOSQHGYOMC-UHFFFAOYSA-N 462.372 6.042 0 40 JKAB C[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(Cc5ccccc5F)CC4)c23)C1 13030345 ZKKWKEZXLIUWPJ-SFHVURJKSA-N 473.621 5.339 0 40 JKAB Cc1cc(C)c(C)c(C(=O)COC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)c1C 13059929 SZYRXQMNXDBVGB-PMACEKPBSA-N 465.590 5.128 0 40 JKAB COc1ccc(C2=Cc3nc4ccccc4n3[C@@]3(C(F)(F)F)OC(c4ccccc4)=NN23)cc1 13063431 WHBGBTBXVIUBJG-RUZDIDTESA-N 462.431 5.423 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccccc3Oc3ccccc3)cc2)c1 13109565 AVCVRZXJSVHLLI-UHFFFAOYSA-N 487.577 6.140 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)COc3ccc(Cl)c(C)c3)c2C)cc1 13126426 LSOQSSVZJUHSMD-UHFFFAOYSA-N 469.965 5.123 0 40 JKAB Cc1ccc(OC(F)F)c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C2CCCCC2)c1 13129992 SFFKFVMVLAUWFR-UHFFFAOYSA-N 492.975 6.440 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3cccc4ccccc34)ccc2C)cc1 13133668 STRCOUOERZIFQK-UHFFFAOYSA-N 460.555 5.139 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)N3c4ccccc4C[C@H]3C)c3ccccc3n2)cc1 13141963 OCSDFJJFENDKGU-GOSISDBHSA-N 452.510 5.045 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 13409112 DESKMGPXRKEZPC-UHDNBQEVSA-N 490.681 5.708 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 13497674 QLGXWPBMHHQEPV-QHCPKHFHSA-N 454.617 5.194 0 40 JKAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc(C)c1Br 13683717 UDRTXWUPIIHDIX-SFHVURJKSA-N 481.390 5.574 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2CC)cc1 13871534 CZMNMFADVSOSJD-AWEZNQCLSA-N 479.433 6.038 0 40 JKAB COc1ccc(OC)c(NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)c1 13936324 OWNIYUGHZYACOY-UHFFFAOYSA-N 485.631 5.239 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c(C)n1CC(F)(F)F 14075284 DSNLELKTTBBMRF-UHFFFAOYSA-N 463.525 5.467 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1N1CCC(C)CC1 14276255 JHYKEVHAKHONMA-UHFFFAOYSA-N 476.440 5.129 0 40 JKAB O=C(Nc1c(F)cccc1F)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 14412946 QUZCMBCIZYIZJV-UHFFFAOYSA-N 478.520 5.613 0 40 JKAB CCC1=Nc2ccccc2N=C(NC(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OC)c(OC)c1 14608117 FSKRVCJBVABHBI-RUZDIDTESA-N 457.530 5.452 0 40 JKAB Cc1cccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)s2)c1C 15816985 QKKCLYARUVFWKF-ZDUSSCGKSA-N 452.527 6.037 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1cccc2ccccc12 15947606 QJLLMPFWWUGVRG-QMTYFTJSSA-N 498.604 6.683 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccccc2Cl)cc1 16035483 QUUFQNCXUJMOIT-IAGOWNOFSA-N 471.026 5.478 0 40 JKAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 16226792 XFKGIPJWDHSMNT-UHFFFAOYSA-N 481.375 5.128 0 40 JKAB O=c1/c(=C\c2ccc(F)cc2)sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 16524698 WMPGIFQPNXSAEQ-XXMKCSCWSA-N 472.972 5.111 0 40 JKAB Cc1cccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccc(Cl)cc3)n2)c1 16843212 RFWIRUPDDQYFGZ-UHFFFAOYSA-N 466.975 5.751 0 40 JKAB COc1ccc(-n2c(SCC(=O)N[C@@H](C)CCCC(C)C)nnc2-c2ccccc2OC)cc1 18970470 ZOSZRMJHAUIXHP-IBGZPJMESA-N 482.650 5.375 0 40 JKAB O=C(c1cccs1)N1CCN(c2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)CC1 19945440 XCEHVVQMVSOZRI-UHFFFAOYSA-N 494.060 5.814 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 20152444 MLRMBJRZTZGZND-UHFFFAOYSA-N 482.945 5.488 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1 20317491 IOKJUTZEKFZPCR-LNKIKWGQSA-N 491.396 5.845 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)c1 20528926 MRLSTBMRDAAMBA-IBGZPJMESA-N 472.029 5.464 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)N1c1cccc(F)c1 20574005 UWWSZNBFNNYMEO-HSZRJFAPSA-N 472.463 5.324 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccccc3C)CC2)N=C1c1ccc(OC)cc1 20578459 QYVDQYAEXKTWQM-UHFFFAOYSA-N 450.608 5.372 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)Nc1ccc(N2CCOCC2)c(Br)c1 20611605 BOXBQTWHBIOMNX-JXMROGBWSA-N 471.326 5.337 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccccc1OC 21005651 RKMJPNULLRQTIA-RUZDIDTESA-N 455.514 5.043 0 40 JKAB CCCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255427 CIDIIJOGXAMKRO-UHFFFAOYSA-N 475.976 6.330 0 40 JKAB CCOc1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 22276865 LLMZOOLNRGQYPU-UHFFFAOYSA-N 492.519 5.247 0 40 JKAB CCc1nc2sc([C@H](c3cccc(Cl)c3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1 22854758 JHNCZOQSFYWDKI-FQEVSTJZSA-N 488.444 5.277 0 40 JKAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1NC(=O)c1ccc(Cl)cc1 30580903 FFGUPLMHHBVKJG-UHFFFAOYSA-N 495.782 5.164 0 40 JKAB COc1ccccc1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 30869777 RYUNXZPJAGSFAC-UHFFFAOYSA-N 472.994 5.038 0 40 JKAB CCN(CC)C(=O)c1cccc(NC(=O)Cn2c(COc3ccc(Cl)cc3)nc3ccccc32)c1 32976437 KLWGSGHYTGAQHC-UHFFFAOYSA-N 490.991 5.389 0 40 JKAB CCCCC1CCC(C(=O)Nc2ccccc2SCc2cc(=O)n3ccc(C)cc3n2)CC1 33025956 DVXALXGKVMDCSA-UHFFFAOYSA-N 463.647 6.230 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccncc3)[C@H](c3ccc(Cl)cc3)[C@H]2C1 33393536 PHVDXAHYJLHOKK-CZFXUPNOSA-N 476.407 7.071 0 40 JKAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)CC1 33478661 OYLCLQHCZBNWEB-FMIVXFBMSA-N 498.410 5.964 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 33702450 RMNXHVGDXYPTAC-UHFFFAOYSA-N 495.384 5.210 0 40 JKAB COc1ccc(NC(=O)c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)cc1 33740571 QYPCYFKCNCTEAX-UHFFFAOYSA-N 456.336 5.606 0 40 JKAB CSc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)[C@H]1CCc3ccccc3[C@@H]1N2 36276095 FASRXHSNBOROJZ-ONGXBYRLSA-N 458.509 5.690 0 40 JKAB O=c1[nH]c2ccccc2c(-c2ccccc2)c1Sc1nc(-c2ccccc2)c(-c2ccccc2)o1 39398404 BPKBQSNRBGQTHU-UHFFFAOYSA-N 472.569 7.668 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)c1 41091596 GUPWMPOSFMJHKE-KRWDZBQOSA-N 487.581 5.989 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1cccc(Cl)c1)Nc1ccccc1 44087397 QHAPMTUBEZKIQM-UHFFFAOYSA-N 488.827 7.230 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2C)c1 44849964 RLAUXQSWOGDGBB-LJAQVGFWSA-N 498.648 6.240 0 40 JKAB CC(C)(C)c1ccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=O)O2)cc1 59503065 MHPCLVFAUNIDOA-QJOMJCCJSA-N 461.539 5.096 0 40 JKAB C=Cc1ccc(CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc3c(c2)OCO3)cc1 67259803 GUAOYVAVSLCAGK-UHFFFAOYSA-N 468.534 5.855 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@H]1CCCN1C(=O)OCc1ccccc1)C1CCCC1 72215618 KLVRUYDLJVJWPW-HSZRJFAPSA-N 465.594 6.239 0 40 JKAB CCc1c(-c2ccc(F)cc2)nn2c1N[C@H](c1ccc(Cl)cc1)[C@@H](c1ccccc1)[C@]2(O)C(=O)O 72332350 BUTZQISUUIVKIG-GYZWWNDVSA-N 491.950 5.585 0 40 JKAB Cc1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2NCCc2ccc(Cl)cc2)c1Cl 95940482 ZSZGEESZSAZKCL-UHFFFAOYSA-N 491.802 6.405 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 100115702 PXUGJCJWSWLSBM-ABSDTBQOSA-N 478.898 5.084 0 40 JKAB COc1ccc(CCn2cnc3c(c2=N)[C@@H](c2ccccc2)c2c(ccc4ccccc24)O3)cc1OC 101169670 CLNWRLZHRBLNOR-MHZLTWQESA-N 489.575 6.062 0 40 JKAB CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[C@@]1(C)C[C@H]2NC(=O)N1c1ccccc1Br 101755342 ZFPFMOBRUUFCCW-CLOONOSVSA-N 471.439 6.814 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102149453 YBQPGWOYHUSZTJ-LDJCDLSFSA-N 486.877 5.169 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@@H](C)[C@H]4C[C@H]5CC[C@H]4C5)c3n2)s1 102649215 RLIMDWLWISTTIC-RZLSGREXSA-N 462.541 5.594 0 40 JKAB CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@H]13 105366197 FYZFYVOGEUZQNZ-UOAMTUORSA-N 491.628 5.407 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(Br)cc2)C1=O 106722793 KJMPBVVRHJOIOH-HAHDFKILSA-N 496.426 7.018 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc1OC 106732644 XENWCDFZWGXJBD-MOSHPQCFSA-N 476.392 5.873 0 40 JKAB Fc1ccc(Cl)c([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c1 106937345 TUVCAQYURZFPFX-UNMCSNQZSA-N 457.730 6.484 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1sc2cc(Cl)ccc2c1Cl 108194643 XJJWFJPZBFTPBA-UHFFFAOYSA-N 484.861 6.589 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCc2ccc(Cl)cc2Cl)n1CC 108195486 YUOKBFGBGLUPLQ-UHFFFAOYSA-N 452.407 6.183 0 40 JKAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)cc2)C1 216360026 RCGHYTAGNCWFKJ-IBGZPJMESA-N 498.048 5.625 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222542586 HFIRLBSDXPQKEO-PMERELPUSA-N 484.684 5.902 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc4ccccc4c3)ccc2C)c1 222771147 CFIRTRPHPXPZJO-UHFFFAOYSA-N 458.583 5.496 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 222778009 MGPISKGXPXZVAH-MUUNZHRXSA-N 474.620 5.397 0 40 JKAB Cc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222779839 YZYFPCDIRQLIIL-IBGZPJMESA-N 461.071 5.853 0 40 JKAB CC[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C)c1ccc2c(c1)CCCC2 223067675 AZBLEHDQXSGAKT-SANMLTNESA-N 476.642 5.864 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 223195719 ZWSRMKZJUOQAAG-MRXNPFEDSA-N 485.452 5.699 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 223279912 LDPKRNAVGYCJGH-HSZRJFAPSA-N 457.401 5.633 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 223362835 MDIYFFNCOGUQCP-SANMLTNESA-N 463.021 5.276 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccccc1 223395754 SETKIUHRGMRCFJ-RPWUZVMVSA-N 489.442 5.808 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223487468 UMCMVVFIOHLGCJ-XMMPIXPASA-N 491.503 6.772 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 223495810 NQTWLUBKNJLXOM-FQEVSTJZSA-N 453.385 5.397 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC(C)(C)Cc3ccccc3)ccc2Cl)cc1C 223516631 BYBZRELEBXYLCP-UHFFFAOYSA-N 471.022 5.509 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccccn1 223547259 NEWGZXZUWTXQFM-DHIUTWEWSA-N 490.430 5.203 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 223608857 VCTXKEGABOOHOA-LJQANCHMSA-N 481.058 5.185 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(CC)cc1 223892208 XEZVZWHAEONRBL-DEOSSOPVSA-N 477.476 6.212 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 224018323 FEXHUHLUOOJAHT-SSEXGKCCSA-N 478.636 5.939 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCC2CCCCC2)cc1 224066095 NITOJVOBSQYKET-UHFFFAOYSA-N 469.434 5.270 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 224195078 GXNVOMREZJCGLV-BJKOFHAPSA-N 467.623 5.968 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224224641 OKRBLBXQNIQDEN-SANMLTNESA-N 460.593 5.231 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1C 224261807 OUXHSOXZQFUFFI-JWQCQUIFSA-N 459.018 6.320 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COCc1ccccc1 224356280 DASDFVZRXUGRMN-UHFFFAOYSA-N 455.579 6.816 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224522020 MUHUOJKYNKQUDE-UIOOFZCWSA-N 469.614 5.129 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 224556593 AUTKSJUBOZIZPG-QHCPKHFHSA-N 461.071 5.461 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccc(OC)cc1 224596233 XDMWFXLYKALVOU-UHFFFAOYSA-N 460.357 5.910 0 40 JKAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3C)cc2)c1C 224667227 FVYYPSFLKQUXCK-IZLXSDGUSA-N 482.653 6.798 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C(C)C)[C@H](C)C(=O)NC1CCCCC1 224702875 UOGPYFQLYKMBLY-JOCHJYFZSA-N 450.623 5.363 0 40 JKAB CCCCOCc1cc(C(=O)Nc2ccc(I)cc2)ccc1OCC 224726581 IDMOLDYXZPZCFH-UHFFFAOYSA-N 453.320 5.259 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 224847464 IEUZOQUBRAGVPY-QFIPXVFZSA-N 481.489 6.055 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224901210 VTTVOYPVLXGVFY-SFHVURJKSA-N 477.476 6.167 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 225138296 UEYXQNATHPLBTR-QGZVFWFLSA-N 472.994 5.257 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 225138470 JQTYMWZEKOOFPT-FQEVSTJZSA-N 461.071 5.524 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 225249108 NCZMPGCDWHKBAR-NDEPHWFRSA-N 472.604 5.457 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 225332672 BSGDZVWPJSHLFJ-QZTJIDSGSA-N 495.447 5.493 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 225335769 JEPWLAMAZDNRJX-QZTJIDSGSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 225583333 CMFTXOUWBHIZAY-QPPBQGQZSA-N 452.639 5.393 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2)o1 225674478 FCBVBVHKSLMHES-KAYWLYCHSA-N 498.608 5.352 0 40 JKAB O=C(COc1cccc(C(F)(F)F)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225811236 MFWBZSJGQMLSHH-UHFFFAOYSA-N 454.492 5.018 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 225845077 LASBYJCQTLPDAE-UHFFFAOYSA-N 477.369 5.006 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc2)c2ccccc12 225944209 YNZBLROBZKTIQI-UHFFFAOYSA-N 471.600 7.210 0 40 JKAB Nc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3F)o2)c(Br)c1 227157868 ABKBFHOZQVWQSH-UHFFFAOYSA-N 454.093 5.445 0 40 JKAB O=c1c(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2nc(/C=C/c3ccccc3)nn12 254844303 IMYFQJHDVXEYAQ-YEIFBCEDSA-N 465.456 5.148 0 40 JKAB O=C(c1ccnc(Cc2ccccc2F)c1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257236755 HDPYFCHULKLFIB-QFIPXVFZSA-N 473.523 5.549 0 40 JKAB CC(C)c1ccc(CN(Cc2ccccc2)[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2O)cc1 257286289 PLAYNUKYUBFMBV-NSOVKSMOSA-N 458.602 5.194 0 40 JKAB COc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)c2ccccc2)c1 257286440 PLPIUTIGBLWMCD-QGZVFWFLSA-N 453.922 5.216 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408526226 ACDOMWMMLLFUNU-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)Nc1ccccc1Cl 408552319 LWBFIZLNVUSLQJ-UHFFFAOYSA-N 484.883 5.177 0 40 JKAB COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCC(=O)Nc1cccc(C)c1 408556909 KVJNAWMIGPMQEB-RUZDIDTESA-N 482.989 5.453 0 40 JKAB Fc1cccc(COc2ccc(CNc3ccc(Br)c(Cl)c3)cc2Cl)c1 408558721 SHHOSRGZYIAJFT-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408560283 YLGZYYKHGPAJEA-VIFPVBQESA-N 456.178 5.093 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)sc2n1 408637054 WSJMGERULLSFRV-UHFFFAOYSA-N 476.627 6.448 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3c(C)cccc3Cl)nn2-c2cc(Cl)ccc2C)c1 408697678 KYEQASOAYRXJJI-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccccc3Cl)cc2-c2ccc(-c3ccccc3)cc2)cc1 408727289 VPDBWCLZWQLWMM-UHFFFAOYSA-N 463.968 7.420 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2Cl)C1=O)Nc1ccc(F)cc1 408869499 SBTYEROONJRJQE-XKZIYDEJSA-N 496.947 5.733 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2sc(CC)c(C)c2c(=O)n1-c1ccc(C)cc1 409118984 PEDZWSBUXKOZTA-UHFFFAOYSA-N 477.655 5.920 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 409132600 KGPDERAXFCDHGA-UHFFFAOYSA-N 454.567 5.093 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc(Cl)c1OCC 409155297 QLJHCBWWHGJVLK-XDHOZWIPSA-N 488.993 5.429 0 40 JKAB Cc1ccc(-c2csc(NC(=O)Cn3nc(COc4cccc(C)c4)oc3=S)n2)cc1 409162896 JFVWGUPNEHRTNU-UHFFFAOYSA-N 452.561 5.164 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2cccc(I)c2)c2ccccc2)cc1C 409179232 OBBJCEWCSAZTFG-JOCHJYFZSA-N 470.306 5.689 0 40 JKAB Cc1ccc(C(=O)OCc2ccc(Cl)cc2)cc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 409182314 JUURGMJZWLEVFF-UHFFFAOYSA-N 474.727 6.113 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1 409191519 YCAXGOMKHJRHGR-CIAFOILYSA-N 490.795 7.467 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2cc(C)ccc2C)cc1 409262666 JLKOAOZBQIGNIQ-UHFFFAOYSA-N 464.631 5.878 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C)c2C)c(C)c1 409367044 BLDSSSZUTKIHLZ-UHFFFAOYSA-N 464.631 5.101 0 40 JKAB Cc1ccc(-c2n[nH]c(O)c2C(c2ccc(O)cc2)c2c(-c3ccc(C)cc3)n[nH]c2O)cc1 409368540 AZDXDWHBHWEQCF-UHFFFAOYSA-N 452.514 5.381 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1OCC 409374279 LFURPFZFQKMQIL-HAHDFKILSA-N 496.629 5.864 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1C)c1cc(C)cc(C)c1 409388446 IEJZUKSHOMRVSR-UHFFFAOYSA-N 487.021 5.416 0 40 JKAB Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)NCCC(C)C 585267452 MYEPPGCLFHUBRH-MHZLTWQESA-N 491.079 6.341 0 40 JKAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)c1cccc(F)c1)CC2 643565365 XRFLLPRUYYGQGE-UHFFFAOYSA-N 466.597 5.092 0 40 JKAB Cc1cnc(Nc2cccc([C@H]3CN(CC(=O)N(C4CCCCC4)C4CCCCC4)CCO3)n2)s1 2037834773 MVTJUSLWRDXYNC-XMMPIXPASA-N 497.709 5.457 0 40 JKAB COc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(-n5nc(C)cc5C)nc(C)nc4c23)cc1 642934 DWAAYPHWNSXQPM-UHFFFAOYSA-N 457.559 5.537 0 40 JKAB CN(C(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)c1ccc(OC(F)(F)F)cc1 720025 MDALEMYIKNTFOL-UHFFFAOYSA-N 477.386 5.409 0 40 JKAB CC(C)(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 845265 WFHFOPHPNKTRFJ-UHFFFAOYSA-N 475.696 5.359 0 40 JKAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2)N(Cc1ccccc1)Cc1ccccc1 865734 UZZPMOYKALRMDQ-REWPJTCUSA-N 496.558 6.448 0 40 JKAB c1ccc2nc(N3CCN(C4CCCCC4)CC3)c(SCc3nc4ccccc4[nH]3)nc2c1 1355950 MQJGAPOEIDKSIH-UHFFFAOYSA-N 458.635 5.253 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(C)c(C)c2)[C@H](C(=O)NCc2ccco2)c2ccccc2)s1 1365006 ZQBYJBFYDPWUNZ-DEOSSOPVSA-N 473.598 5.674 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375421 VYRGYCQBBZLLAJ-JOCHJYFZSA-N 478.666 5.492 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nc(C)n(-c2cc(OC(C)C)c(Cl)cc2Cl)n1 1400980 IKLYFNRAFUCZMD-UHFFFAOYSA-N 453.757 5.884 0 40 JKAB Cc1cc(N2CCCCC2)nc2ccc(Cc3ccc4nc(N5CCCCC5)cc(C)c4c3)cc12 1592019 XVAZCKPKEMTQDI-UHFFFAOYSA-N 464.657 6.971 0 40 JKAB in-vitro Cc1cc(C)c(OCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(Cl)c1 1821480 QRZRNWIEZLVKPP-UHFFFAOYSA-N 453.369 6.456 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(C)c(NC(=O)c4cccc(Br)c4)c3)nc2c1 2050821 OULXLRDKZPOQHR-HNNXBMFYSA-N 463.375 7.332 0 40 JKAB CCOc1cccc(-c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c3ccccc3n2)c1 2088352 GFQBSKZGVUNYDW-UHFFFAOYSA-N 460.533 7.345 0 40 JKAB COc1ccccc1[C@H]1N(c2ccc(Cl)cc2)N=C(C(C)=O)N1c1ccc(N2CCCC2)cc1 2177876 PGHLIMUYUSXGAJ-HHHXNRCGSA-N 474.992 5.877 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccc(C(C)C)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 2196066 NVXLHBSXWHNUHL-UHFFFAOYSA-N 487.647 8.095 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2cc(Cl)ccc2O[C@H]3c2ccccc2)cc1 2251353 ARXUDICAKYKAGZ-RPWUZVMVSA-N 489.000 6.222 0 40 JKAB Cc1ccc(CNC(=O)c2c(N)n(-c3ccc(Br)cc3)c3nc4ccccc4nc23)cc1 2257862 UZPAKXWHRCOCJN-UHFFFAOYSA-N 486.373 5.157 0 40 JKAB COc1ccc([C@H](Nc2ccccc2)[P@@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)cc1OC 2264539 SZNFVEJMPHWEHP-YJNPBZNESA-N 482.561 6.157 0 40 JKAB COc1ccc([C@H]2C(CC(=O)O)=C(Nc3ccc(C)cc3)C(=O)N2c2ccc(C)cc2)c(OC)c1 2349969 UOFGTIGAKGEGNL-MHZLTWQESA-N 472.541 5.249 0 40 JKAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(Cl)cc1 2373682 HZMRYWSHYKDEHL-FKAPRUDGSA-N 456.954 6.937 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 2447127 JDMGBZWWJXHHPY-UHFFFAOYSA-N 472.614 5.971 0 40 JKAB CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 2449490 HTZQDHQUFASTPS-UHFFFAOYSA-N 498.439 6.038 0 40 JKAB Cc1nc(Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c2c3c(sc2n1)C[C@@H](C)CC3 2636739 QEOWZPJOTJMJCR-DZGCQCFKSA-N 483.688 5.775 0 40 JKAB CC(C)(C)C(=O)CSc1nnc(-c2ccccc2Br)n1-c1ccc(Cl)c(Cl)c1 2641705 NRYGWKWEVQVCNP-UHFFFAOYSA-N 499.261 6.711 0 40 JKAB Cc1ccccc1Cn1cc(S(=O)(=O)c2ccc(C(C)C)cc2)c(=O)c2cc3c(cc21)OCO3 2694384 DCFOYDGPGGZQAQ-UHFFFAOYSA-N 475.566 5.043 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)c(OC)c1 2726453 CWDHTBNCKMZXMC-UHFFFAOYSA-N 495.384 5.088 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)c2C(=O)OC)C1 2740750 NQUCCCKTPIHCMA-SBUREZEXSA-N 465.640 6.522 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3cccc(Oc4ccccc4)c3)c2C)cc1 2744102 LFKPPVYXBNNSGR-UHFFFAOYSA-N 477.586 5.540 0 40 JKAB CCc1ccc(N[C@@H](CC(=O)c2ccc(CC)cc2)c2ccc(I)cc2)cc1 3193956 ZTSAFROUOOZZQW-DEOSSOPVSA-N 483.393 6.842 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c1 3267346 XMNKUFLTPKLQNM-UHFFFAOYSA-N 461.612 5.365 0 40 JKAB COc1ccc(-c2nnc(SCCCC(=O)c3ccc(F)cc3)n2-c2ccc(F)c(Cl)c2)cc1 3285479 DHNSNXINYOJCSM-UHFFFAOYSA-N 499.970 6.630 0 40 JKAB CCOC(=O)c1c(COC(=O)Cc2coc3cc(OC)ccc23)nc2ccccc2c1-c1ccccc1 3324003 AGONRRVFNLSDPG-UHFFFAOYSA-N 495.531 6.119 0 40 JKAB CCCOc1ccc(C(=O)CCC(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)cc1 3326077 XPLAUVDLTPYHNC-MUUNZHRXSA-N 478.516 5.929 0 40 JKAB CCc1ccc2nc(NC(=O)[C@@H]3CCC(=O)N(c4ccc(C)cc4)[C@@H]3c3cccs3)sc2c1 3438027 QJSBENKHXUVKTB-DVECYGJZSA-N 475.639 6.352 0 40 JKAB CC(C)[C@H](NC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)c1nc2ccccc2[nH]1 3447194 OWPABRHPWAHMHB-QHCPKHFHSA-N 497.020 5.169 0 40 JKAB CCCCCCOc1ccc(-c2nc3s/c(=C\C4=Cc5ccccc5O[C@H]4C)c(=O)n3n2)cc1 3651021 BXMZMTJSQZLXNM-SNFPTOCBSA-N 473.598 5.141 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c1 4109816 UPSFQZFRCCAPIK-UHFFFAOYSA-N 451.514 5.221 0 40 JKAB Oc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)n(Cc4ccco4)c3ncn2n1 6039976 VMMSICMLWJMHFJ-UHFFFAOYSA-N 483.531 6.427 0 40 JKAB c1ccc(Cc2nc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1 8448922 BFUBSOPZYQEXJJ-UHFFFAOYSA-N 473.619 9.340 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccnc2)n2nc(SCc3ccccc3F)nc2N1 8591654 HZISPGXJTJEBSA-JOCHJYFZSA-N 472.549 5.032 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 8596553 IGMVBBDIDAZGJF-GOSISDBHSA-N 484.637 5.627 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2)CC1=O 8606510 OPFKHTTVMHFKRF-QHCPKHFHSA-N 453.586 5.978 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 8710585 SIIAVCRJAQAFFW-UHFFFAOYSA-N 450.951 5.486 0 40 JKAB COc1ccc(C(=O)c2sc(Nc3ccc(C)cc3C)c(S(=O)(=O)c3ccccc3)c2N)cc1 8756867 JMHMIHMFHNFDOE-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)N1c1ccc(Cl)cc1 8762700 LTITYVDJVDFDAF-QHCPKHFHSA-N 489.811 6.126 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1F)c1cccc(Cl)c1 8810228 DJOQNLJEVRUKKY-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1F)c1ccc(Cl)cc1Cl 8810495 PAHSAYRTMCVGLX-UHFFFAOYSA-N 471.381 5.554 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCC(C)C)cc3)cc2Cl)CC1 8832512 ALGCOLSKTNFSKM-UHFFFAOYSA-N 458.002 5.076 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(OCc2ccccc2)cc1 8832915 BXQKXWMQAHFWJR-UHFFFAOYSA-N 498.448 6.430 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccc(OC)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 8836726 OYFGZFXMJLQYQN-MFMCTBQISA-N 486.612 6.905 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3o2)cc1OC 8903985 WEOIQYLZQQQUQK-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 9119144 LVVIWQNWAUVLMP-KRWDZBQOSA-N 470.610 5.237 0 40 JKAB C[C@@H]1c2cc3c(cc2CCN1CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)OCCCO3 9128822 NYELNXXHAODJRO-CYBMUJFWSA-N 454.876 5.078 0 40 JKAB O=c1c2cc(I)ccc2nc(/C=C/c2ccccn2)n1-c1ccccc1Cl 9210192 QHNDQWOBTPRNQD-PKNBQFBNSA-N 485.712 5.209 0 40 JKAB Cc1cc(C)n(-c2nc3sc4c(c3c3nnc(SCCC(C)C)n23)CC(C)(C)OC4)n1 9291747 KQBWIOPBVDNICE-UHFFFAOYSA-N 456.641 5.131 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9295258 OSRBFRRDIZMVMK-YADHBBJMSA-N 495.967 5.047 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccccc1OCc1ccc(Cl)cc1Cl 9296251 UIRNFHRGLMWVEL-BKUYFWCQSA-N 475.441 6.305 0 40 JKAB CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)c1ccc(Cl)cc1 9328278 YDSRZXUDFFSOMF-UHFFFAOYSA-N 497.835 5.206 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)[C@H]1CCCc2ccccc21 9339354 ZTOXGYXZFSSMFV-QHCPKHFHSA-N 473.577 5.097 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)c1ccc(NS(C)(=O)=O)cc1 9377558 NHLBYPOPKITMPF-MRXNPFEDSA-N 463.584 5.032 0 40 JKAB C[C@H]1C[C@@H]1c1ccc(CCC(=O)Nc2ccc(NC(=O)CCc3ccc([C@@H]4C[C@@H]4C)o3)cc2)o1 9380002 FYAKIZVYYGFMMM-BYIOMEFUSA-N 460.574 6.262 0 40 JKAB COc1ccc(NC(=O)[C@H](OC(=O)C[C@H]2Sc3ccccc3NC2=O)c2ccccc2)cc1Cl 9390441 OADISAIKSDBRGX-FYYLOGMGSA-N 496.972 5.075 0 40 JKAB CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cccc(Oc2ccccc2)c1 9409109 FDMILFAJWSIMLM-MUUNZHRXSA-N 483.568 5.935 0 40 JKAB Cn1c(NC(=O)c2ccc(C(C)(C)C)cc2)c(-c2ccc(Cl)c(Cl)c2)c(=O)c2ccccc21 9430440 MYJVKJSXEGURSS-UHFFFAOYSA-N 479.407 7.062 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1 9454343 SYDQJPRGIOPDIL-XXXAISIISA-N 463.986 6.478 0 40 JKAB Cc1ccc(NC(=O)c2c(F)cccc2Cl)cc1S(=O)(=O)Nc1ccccc1Cl 9492232 JQLRWOJZQFIPHI-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB COc1ccc(OC)c(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccc(C)cc2)c1 9599372 MYSFGTFRVYNFTR-UHFFFAOYSA-N 451.592 5.246 0 40 JKAB COc1cc(-c2nc(-c3cnc4ccccc4c3)c(-c3ccccc3)[nH]2)ccc1OCc1ccccc1 9601546 VBNQIOOYSBWPAX-UHFFFAOYSA-N 483.571 7.547 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21 9614506 AGHDMPZPLVQWPI-HKBQPEDESA-N 467.609 6.005 0 40 JKAB Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(N4CCCC4)cc3)nc2c1 9680325 NUAIXFKZKJMPQF-UHFFFAOYSA-N 494.020 5.736 0 40 JKAB FC(F)(F)Oc1cccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1 9876876 HLDYCIRSONDGCW-UHFFFAOYSA-N 450.313 5.411 0 40 JKAB CCCCN1C(=O)[C@@](O)(CC(=O)c2cccc3ccccc23)c2cc(Br)ccc21 9908313 QKUBSOYCIIXPKI-XMMPIXPASA-N 452.348 5.210 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)cc1 9933762 LKHFGEUFYYOQDG-MRXNPFEDSA-N 475.503 5.385 0 40 JKAB COc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2C)c1 9971053 RTIFPSLLTKZLEW-UHFFFAOYSA-N 471.538 5.180 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(F)c(F)c2F)n1C(C)C 10227084 JHPMZHSPROLDRA-UHFFFAOYSA-N 464.513 5.203 0 40 JKAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CCc1ncc(-c2ccc(Cl)cc2Cl)o1 11239365 XPUNLNCOTSTGBA-UHFFFAOYSA-N 494.806 5.399 0 40 JKAB C[C@H]1C[C@H](C)CN(C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)C1 11612289 KZNBPVRNIXGECF-RLFYNMQTSA-N 494.271 5.658 0 40 JKAB CCc1ccccc1-n1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1Cl 12473942 OGMRYYBAPVEYIG-UHFFFAOYSA-N 479.005 5.793 0 40 JKAB Cc1ccc(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1C 12482825 VFVMWSVUZMNKFZ-MHZLTWQESA-N 478.633 6.270 0 40 JKAB O=C(OCC(=O)N1CCc2ccccc21)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2 12530605 JGKHZIOKNMZSNN-HEHNFIMWSA-N 476.532 5.173 0 40 JKAB Cc1ccc(Cl)c(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)c1 12569666 BNUUBEPGDBWPDG-UHFFFAOYSA-N 476.381 5.268 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 12586476 JDSDVBUPARSYDD-XQFWAAQXSA-N 450.604 5.482 0 40 JKAB CCOC(=O)c1c(NC(=O)CNc2ccccc2Cl)sc(Cc2ccc3c(c2)OCO3)c1C 12624748 KJUNXFUYWUZSNZ-UHFFFAOYSA-N 486.977 5.257 0 40 JKAB CCOc1ccc(-n2c(SCc3cc(Cl)c4c(c3)OCCO4)nnc2-c2ccncc2)cc1 12737995 XTEABHBJUZYHLV-UHFFFAOYSA-N 480.977 5.445 0 40 JKAB O=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 12753539 BIMKRECTFWQHPY-MRXNPFEDSA-N 475.948 5.156 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)N[C@@H]1CCN(Cc2ccccc2)C1 12908969 HUBYSJSUNXCRRI-HXUWFJFHSA-N 496.080 5.196 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3sc4nc(C(C)(C)C)nc(C)c4c3C)n2)cc1 13001997 GAMUYTXZIUVJJX-UHFFFAOYSA-N 493.658 5.618 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1 13061998 MCBFPZJIBRLABJ-PCCBWWKXSA-N 480.605 5.162 0 40 JKAB COc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCc3ccccc3)o2)cc1OC 13424361 QYECNUXOSOATEB-UHFFFAOYSA-N 464.543 5.112 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13498453 CVUQYPDAXZLVRP-HHHXNRCGSA-N 484.648 5.267 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc12 13499171 QJUNVPWACYPJEU-SANMLTNESA-N 486.664 5.328 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c(ncn3nc(-c4ccc(F)cc4)nc13)O2 13540565 ITFNUBZBGDLXPL-NRFANRHFSA-N 464.460 5.303 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@H]3c2cccc(F)c2)cc1 13811055 WBQXQNFAPIVSIK-ZEQRLZLVSA-N 472.545 5.708 0 40 JKAB CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1[C@H](C)Oc1ccccc1 13850209 LYEGBBYOOFXQQW-ZDUSSCGKSA-N 451.379 5.476 0 40 JKAB O=C(CN1C(=O)N/C(=C\c2ccc(Sc3ccc(Cl)cc3)s2)C1=O)Nc1ccccc1 14011458 IEQBYVCGKXKUDO-PDGQHHTCSA-N 469.975 5.084 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14277647 MOYIPMRIGALLDL-UHFFFAOYSA-N 479.388 8.091 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 14278332 GCGWVBOWBXYLOS-JXMROGBWSA-N 493.321 7.853 0 40 JKAB Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N2c4c(cccc43)[C@](C)(c3ccccc3)CC2(C)C)c1 14671820 YILFWOLZHCMRKA-XZWHSSHBSA-N 482.649 6.071 0 40 JKAB CC(C)(C)c1ccc(/C=C2\S[C@@]3(NC2=O)Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)cc1 14904571 MGXXTGCKEFSZMJ-MPUJPUOBSA-N 481.621 6.043 0 40 JKAB CCCNCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1OC)CC[C@H](C(C)(C)C)C2 15946026 YKOXYHMSYBJYGV-INIZCTEOSA-N 487.666 5.107 0 40 JKAB CCc1cc2c(=O)n(CCc3ccccc3)c(SCC(=O)N3c4ccccc4C[C@H]3C)nc2s1 16044540 GJFFGNBRHVDPDY-GOSISDBHSA-N 489.666 5.333 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@@H](C3=C(c3ccc(F)cc3)c3ccc(F)cc3)[C@H]2C(=O)N1c1c(F)cc(F)cc1F 16400569 BRZVXHAFVVBIFJ-APTYZTEPSA-N 493.431 5.806 0 40 JKAB Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c(-c3ccccc3)csc2c1=O 16845034 DFINJNWHJHCNNJ-UHFFFAOYSA-N 475.517 5.412 0 40 JKAB Cc1cc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4)C3)nc3ccccc32)cc(C)c1Cl 16902960 VBAQXJDBJHHCTF-IFMALSPDSA-N 490.003 5.267 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19868122 JYYVNOIHEUKWNB-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB CC(C)c1ccc(Nc2nc(N)nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 19944396 YVQVMVFQVLVTHU-UHFFFAOYSA-N 493.659 5.228 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 20140163 DEAVAYJNVHSCBV-UHFFFAOYSA-N 462.716 6.911 0 40 JKAB CCc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccc(Cl)c(C)c3n2)cc1 20212666 ZHUKDFXWKLHHKR-UHFFFAOYSA-N 483.055 7.521 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)COc4c(C)cc(Cl)cc4Cl)cc3n2)cc1 20611255 AOMYPBRPPNDNPK-UHFFFAOYSA-N 469.372 5.924 0 40 JKAB COc1ccc([C@@H]2CC(=O)c3cn4nc(SCc5cccc6ccccc56)nc4nc3C2)cc1 20671577 FLYYIJJVYPTEQP-FQEVSTJZSA-N 466.566 5.491 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OCCC)cc2)n2c1nc1ccccc12 20675853 YSEISVKWHOMFSO-ZEQRLZLVSA-N 463.578 5.131 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 21576248 BQGHCJVTZXPZLI-XNTDXEJSSA-N 451.526 5.047 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccc(C(C)C)cc2)cc1 22319612 VSNXPRCUPBBIJE-HHHXNRCGSA-N 476.642 5.508 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430745 RTYSNNXTUNIJBZ-HHHXNRCGSA-N 478.658 5.890 0 40 JKAB CCN(c1ccc(C(=O)N(C)Cc2ccc(C)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 22528778 VESBBRMVEQXNPO-UHFFFAOYSA-N 468.644 5.204 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(Cc2cccc(OC)c2)c1-c1ccc(OC)c(OC)c1 22746534 KOUITGYRLJSCCH-UHFFFAOYSA-N 488.584 5.871 0 40 JKAB O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccccc1I 22749056 FWVBBQRDCDFPRE-UHFFFAOYSA-N 490.753 6.474 0 40 JKAB O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1cccc(OCc2ccccc2)c1 22755385 HHDCPFVOKIHRBJ-UHFFFAOYSA-N 495.629 6.669 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccccc1SCc1cn2ccccc2n1 23884248 FDLTVSWNIPJWLY-UHFFFAOYSA-N 454.020 5.802 0 40 JKAB O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)[C@@H]1CCCN(C(=O)c2ccco2)C1 25349793 OJYYIFMWGFLWQM-WIYYLYMNSA-N 475.976 5.215 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cc(C)cc(C)c2)cc1Cl 28047381 DMEYSHUGGXCRBT-UHFFFAOYSA-N 479.993 5.339 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3cc(C)ccc3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209271 KCEQZIHUDGREOW-UHFFFAOYSA-N 492.666 6.684 0 40 JKAB O=C(c1cc(-c2ccc(Br)cc2)on1)N(Cc1ccccc1Cl)c1ccccn1 28293617 NJADVFZOSZNVRG-UHFFFAOYSA-N 468.738 6.000 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 30852217 KSXJXUPKKQPQNI-JOCHJYFZSA-N 493.412 5.899 0 40 JKAB Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2ccc(F)cc2)cc1 33375403 UJJGPOZYRFXFIQ-UHFFFAOYSA-N 476.577 5.641 0 40 JKAB O=C1/C(=C\c2ccc(Oc3ccccc3)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 33601548 BXODXQVTUZOVTQ-QQXSKIMKSA-N 475.500 5.931 0 40 JKAB CCOc1c(Cl)cc(C(=O)Nc2cccc(Cl)c2Cl)cc1OCc1ccccc1 33659581 ONSPJQQAGCPZBH-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc2Cl)cc1C 33720694 ISITXDPZDYHRSK-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB c1ccc(-c2ccc(C3=NN4[C@@H](C3)c3ccccc3O[C@H]4c3ccc(-c4ccccc4)cc3)cc2)cc1 33748981 RWUACTIYHFIEGV-TWJUONSBSA-N 478.595 8.263 0 40 JKAB CCc1ccccc1N1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S 35039266 LPEVEZGYFFBICE-HZHRSRAPSA-N 466.027 6.887 0 40 JKAB CC(C)C[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S 35039826 DDJQNTIYYSLRLD-DISPHTKASA-N 480.405 5.410 0 40 JKAB CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)cc1 35363485 ALERQYQNCSKNQQ-UHFFFAOYSA-N 450.560 5.647 0 40 JKAB COc1ccc(CC(=O)Nc2sc3c(c2-c2nc(-c4ccc(OC)cc4)no2)CCCC3)cc1 35671303 ZRGJRHBWKRGBKV-UHFFFAOYSA-N 475.570 5.542 0 40 JKAB Cc1ccc2[nH]cc(CCn3ccc4c(cnc5c(-c6ccc(Cl)cc6)c(C)nn54)c3=O)c2c1 40397667 ISQNDSTUDZHYLD-UHFFFAOYSA-N 467.960 5.705 0 40 JKAB Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)cc(-c2nc3ccccc3o2)c1O 57313402 IIGSEUWMWIFCMM-WYMLVPIESA-N 495.560 6.295 0 40 JKAB CCOc1ccc(CN(Cc2ccco2)[C@H](c2cccs2)c2nnnn2C(C)(C)C)cc1 57614214 XZDFNIDCZGYSMU-JOCHJYFZSA-N 451.596 5.273 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(CSc3ccccn3)c2)cc1NC(=O)c1ccccc1 58434956 LQIPWYIINBWOSI-UHFFFAOYSA-N 453.567 6.187 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2ccsc2c1=O 67217472 FGNYWAYZYZYQPE-UHFFFAOYSA-N 493.507 5.644 0 40 JKAB CC(=O)N1C[C@H](C)CC[C@]12O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 70691636 JXAZKNVJWYDQJY-ZOSLQKQRSA-N 455.683 5.546 0 40 JKAB biogenic Cc1cccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc(C(C)C)cc4)nc23)c1C 72333358 KUMXVMCUEAFRJH-UHFFFAOYSA-N 481.556 5.215 0 40 JKAB C[C@@H]1S[C@@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N(c2cccc(F)c2)C1=O 72422420 MUTCBANELWZEHL-OWJWWREXSA-N 452.938 5.347 0 40 JKAB CC(C)(O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 95933383 OWUOWYKFORUAIE-PDSAIWMESA-N 472.710 6.493 0 40 JKAB biogenic CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1 100397683 UTDUNZNSGCGVMQ-YQYFVZSGSA-N 484.596 5.158 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=S)Nc3ccccc3)[C@H](c3cccs3)C2=C(O)C1 104161600 TYACMIYFZVYETA-XMMPIXPASA-N 459.640 7.411 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccccc1SCC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104749805 OEASMIYGHQOVIL-SQVLJLFZSA-N 450.648 5.843 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1Cl 108948759 ZDJUTYJQQHHFTH-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@@]3(C)CC[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@@H]3C[C@@]2(C)O1 118918070 JVOPMXCHSMZBAS-OXSBDNOGSA-N 469.710 6.152 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C5(C[C@]4(C)[C@H]3CC[C@@]21C)SCCS5 118936302 VTDLZTLYMKYEIO-JPOBPWGRSA-N 478.852 8.255 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccccc1F 214088900 PXNXVIQTAYTHSL-ZVHZXABRSA-N 497.975 6.693 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 223024607 CAJUXVMQSZZYMS-HHHXNRCGSA-N 493.047 5.303 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSc2ccc(Cl)cc2)cc1 223245991 QGGWYGIUMMUGHF-QNGOZBTKSA-N 473.019 5.090 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 223288959 GDLZEKCBPUJQEH-UFHPHHKVSA-N 456.630 5.482 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 223300817 NWQJQVPJSQAVDR-CUNXSJBXSA-N 492.660 5.614 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 223431317 PJSFRBMEDRQPJU-RPBOFIJWSA-N 458.562 5.193 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 223451856 XFAZFBDPJBGXHC-QFIPXVFZSA-N 495.516 6.506 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 223455562 BTNVQIRPMUGNJO-RUZDIDTESA-N 499.051 5.489 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)o1 223515548 DJQRBVQAVZEZOP-BJKOFHAPSA-N 460.990 5.871 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 223889154 VJRKMXCHDFUOHP-QHCPKHFHSA-N 495.516 6.340 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccccc3)o2)N1c1ccc(N2CCOCC2)cc1 223948477 LRIZIOVCYGPABR-RRPNLBNLSA-N 482.609 5.355 0 40 JKAB C[C@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3C)cc2Cl)C1 224136657 JWKGSRHJZZLOFR-WBYKHBECSA-N 480.081 5.733 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)(C)C 224155518 YYOIIQALMIIYHS-SFHVURJKSA-N 489.454 5.283 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 224158874 XEZGGDJWPDYETE-AREMUKBSSA-N 474.670 5.475 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 224246827 JVXANPJGZWOINK-MRXNPFEDSA-N 485.452 5.555 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 224282184 JNJZKHHCERTYLM-MRXNPFEDSA-N 468.997 5.041 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)cc1 224312680 ROTIUVPXVCGOAQ-SVBPBHIXSA-N 468.626 6.065 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1 224362376 JZEDNOVCQYWNSZ-IZZNHLLZSA-N 453.615 5.627 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 224369378 UYDQDVAFATZZDT-VWLOTQADSA-N 484.974 5.327 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224413663 XSVSGLQFEMTLDA-LJQANCHMSA-N 479.448 5.487 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 224418933 TZBOPCNMRWTQBS-BJKOFHAPSA-N 473.529 5.444 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1 224422863 QPKHUNZRUZIIGN-RUZDIDTESA-N 464.556 5.062 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224489881 JUHJPYDZCRWAKL-JOCHJYFZSA-N 499.841 6.195 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1 224530084 VAMMAYMSHZXKAX-AREMUKBSSA-N 482.690 5.411 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2OC)c1 224577031 WCANOAQQIUGENO-LOSJGSFVSA-N 456.571 5.067 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3sccc3C)cc2)cc1 224692551 AIQQPYMYKZNCSF-DNQXCXABSA-N 457.624 6.729 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224702541 LWXDJWNQTVPOKT-NRFANRHFSA-N 469.840 5.769 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224761278 JQZSBHWUHXZQOS-MUUNZHRXSA-N 456.630 5.346 0 40 JKAB CN(CC(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)S(=O)(=O)c1ccc(Cl)cc1 225049762 RYHFCKCZYCPHEQ-UHFFFAOYSA-N 499.032 5.128 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 225299696 KBXKXGIWGRXCLJ-JOCHJYFZSA-N 495.422 5.768 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)C 225323881 PROLJCNIMSCLRV-SANMLTNESA-N 480.649 5.454 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 225354470 JVIXIRSMKSEFAH-IZZNHLLZSA-N 490.028 6.959 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 225587267 DAJBMWYCVHOULD-KKSFZXQISA-N 467.462 5.808 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2)o1)Nc1ccc(F)cc1 225599305 GDAHYFLOMZTWPD-IZZNHLLZSA-N 486.572 5.482 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc3cc(OC)ccc3c2)cc1 225607159 CGLNGJXWVOYPPF-UHFFFAOYSA-N 469.946 6.104 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 225845023 PNKCRZWIAQRYMK-UHFFFAOYSA-N 481.788 5.651 0 40 JKAB Cc1ccc(C2(NC(=S)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)CCCC2)cc1 225865625 NOWYPSXTIGNFCQ-UHFFFAOYSA-N 470.682 7.279 0 40 JKAB Cc1cc(Br)ccc1-c1ccc(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)o1 226363261 VTIGWTXRBDSAJA-UHFFFAOYSA-N 496.813 8.114 0 40 JKAB O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257267839 MIYLZVKUNVPUCS-QGZVFWFLSA-N 465.912 5.733 0 40 JKAB O=C(c1ccc(Cc2cccc(F)c2)nc1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257323369 WJWYOJKRBKZORF-QFIPXVFZSA-N 473.523 5.549 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)c1ccccc1NS(=O)(=O)c1ccccc1 408546123 QUQXDXGZXXTKLN-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)n2C)c1 408595432 ISLJDPGZMYRHNM-UHFFFAOYSA-N 495.830 5.158 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C1=O)c1ccc(Cl)cc1 408600843 GORZCFYOVGUFPL-KEBDBYFISA-N 459.857 5.797 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccccc2Sc2ccccc2)cc1Cl 408601067 DZRKZYLZHGQSFS-MRXNPFEDSA-N 491.034 5.195 0 40 JKAB CCOc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)ccc1OCc1ccc(F)cc1 408635223 YLOIMSBKDIYKAD-UCQKPKSFSA-N 464.518 5.898 0 40 JKAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 408645829 LJMRCDOJFDBYPH-UHFFFAOYSA-N 482.360 5.147 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)cc1 408648080 XJKGBHIZLIPFSZ-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(Cl)cc3)n2)cc1 408694539 KDUOPKKQWLZWNU-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB O=C(Nc1cccc(Br)c1)c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1 408696466 ADKYCRFAYHRQPC-UHFFFAOYSA-N 453.727 5.603 0 40 JKAB Cc1cccc(C)c1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Br)cc2)n1 408698308 PAEKOPASVSLECV-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(C)c(Cl)c3)nn2-c2ccc(Cl)c(Cl)c2)cc1 408699352 SXTMMAPQKFUAGP-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB COc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1OC 408704549 PLVAOHCBQMWNJF-VWLOTQADSA-N 482.989 5.384 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)c(OC)c(Br)c3)S2)cc1 408790719 RCRAZXRPUQPWDN-NXIIHZOPSA-N 498.240 5.382 0 40 JKAB CC(C)CCC1=NN(C(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)[C@](O)(C(F)(F)F)C1 408955906 PPKCWSDIZPKGJU-RUZDIDTESA-N 476.539 5.667 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 408980792 XNWZMTYDUAVTAX-UHFFFAOYSA-N 463.587 7.492 0 40 JKAB Oc1nc(-c2c(OCc3ccccc3)ccc3ccccc23)nc2sc3c(c12)CCCCC3 408987638 GDDQASRQJGBLNQ-UHFFFAOYSA-N 452.579 7.065 0 40 JKAB C[C@H](NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 409003081 DCBYIXSPROYQJD-KRWDZBQOSA-N 477.413 5.062 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)o1 409008423 YFGMZLQVBORQIN-VIFPVBQESA-N 493.199 6.554 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccncc1 409097473 NIGROPFSNHYNKA-UHFFFAOYSA-N 480.819 5.143 0 40 JKAB O=C1N/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccccc1Cl 409118259 PIZXLHPSVVBMST-BKUYFWCQSA-N 455.366 6.238 0 40 JKAB Cc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Cl)c2)cc1Cl 409122477 ZMIUPDFSPOIGMU-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)S1 409187855 VDFLIHHRUIVPJK-VIZOYTHASA-N 469.154 5.115 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409246895 KSUBEGCNFKBFQC-XDHOZWIPSA-N 482.385 5.654 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409252286 ROCFRKHESQIVPG-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409350972 VKRDRAXTCSSBNS-NRFANRHFSA-N 486.041 5.118 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O 409358727 LKXZDHQSXNKWNX-YDZHTSKRSA-N 492.984 5.902 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCc2ccc(F)cc2)n1C 409360960 PNNVARFQKSQRGZ-GOSISDBHSA-N 467.397 5.680 0 40 JKAB O=C(CSc1n[nH]c(COc2ccccc2F)n1)N1c2ccccc2Sc2ccccc21 409386037 QQKKGQRDIJMZCI-UHFFFAOYSA-N 464.547 5.444 0 40 JKAB Cc1cccc(CN2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)c1 643579003 NLMUNOGYPRMLRH-MHZLTWQESA-N 462.678 5.914 0 40 JKAB C[C@@H]1Cc2cc(CNC(=O)c3ccc4c(c3)Cc3cccc(c3)CN(C)CCCCCO4)ccc2O1 643580208 QYUOPRUEWPMHRJ-JOCHJYFZSA-N 484.640 5.525 0 40 JKAB CCc1ccc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@H]3c3ccccc3)CC2)o1 2037978265 MEDSXFTXJORRHC-MUUNZHRXSA-N 457.618 5.554 0 40 JKAB Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2Br)cc1C 692904 KVGLXYIVSUAFCO-UHFFFAOYSA-N 492.005 5.608 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC(C)(C)CC4=O)c(C)c1 751852 WUSBVMVATHSKBE-UHFFFAOYSA-N 461.583 6.467 0 40 JKAB CCOC(=O)C(C)(C)Sc1nnc(COc2ccc(Br)cc2)n1-c1ccccc1 916874 CYGJKYCXAQMDKT-UHFFFAOYSA-N 476.396 5.043 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 981631 LGAGRSWEYJWNQZ-UHFFFAOYSA-N 450.604 5.004 0 40 JKAB CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1ccc(SC)cc1 1107174 ZKMPXZKXNJZYQT-UHFFFAOYSA-N 467.587 5.305 0 40 JKAB Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1C(=O)c2ccccc2C1=O 1302644 YBGIWLJHDIGCOK-UHFFFAOYSA-N 480.636 5.701 0 40 JKAB aggregator CCCc1cc(=O)n2c(C(=O)Nc3cccc(C)c3C)c(C(=O)Nc3cccc(C)c3C)sc2n1 1320813 GQMALRNBXUNOTG-UHFFFAOYSA-N 488.613 5.447 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccn1)N(C(=O)Cc1cccs1)c1cccc2ccccc12 1336217 FGOZSTGOIVWZCV-MUUNZHRXSA-N 483.637 6.062 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 1387430 IDLASJYWRCGESP-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2cccc(C)c2)CC(C)(C)SC4)cc1 1823719 QSRSZXZSAZLDBE-UHFFFAOYSA-N 494.707 6.624 0 40 JKAB Cc1ccc([C@@]2(C)CC(C)(C)N(C(=O)CSc3nc4ccccc4o3)c3ccccc32)cc1 2230243 SMGKXNBNNYANEB-MUUNZHRXSA-N 456.611 6.750 0 40 JKAB Cc1cccc(CSc2nc3c(c(=O)n2Cc2ccccc2)C2(CCCCC2)Cc2ccccc2-3)c1 2238460 MUFRULZZGZOYHA-UHFFFAOYSA-N 492.688 7.317 0 40 JKAB CCOc1ccc(CCn2c(-c3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1OCC 2244851 QTNLEYFKBIFQBX-UHFFFAOYSA-N 483.395 6.410 0 40 JKAB CCCOc1ccccc1-n1sc2c(c1=S)-c1cc(C)c(C)c3c1N(C(=O)C3=O)C2(C)C 2263390 OUXMGPDPMOWNJS-UHFFFAOYSA-N 464.612 6.119 0 40 JKAB COc1ccc(C(=O)CSc2nsc3sc(C(=O)c4ccc(OC)cc4)c(N)c23)cc1 2269978 UCCDJXOENQNDBG-UHFFFAOYSA-N 470.597 5.163 0 40 JKAB C[C@@H]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCCc4ccccc4)n32)C1 2291958 WCHVTYDTZXDNCM-QGZVFWFLSA-N 472.639 5.555 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)ccc1OCCC(C)C 2344905 YCPCMKMNQNMWMA-UQBPGWFLSA-N 495.547 5.090 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1 2450994 QPJBIPMGUCCLQT-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)(C)C)cc4)nnn3c3ccccc23)cc1 2698923 VYWRALGKCDMURS-UHFFFAOYSA-N 471.586 5.460 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)cc1OC 2726575 RQJQZOZEYQPNGG-UHFFFAOYSA-N 467.497 5.205 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(Br)cc2F)c2c(-c3ccccc3)cc(=O)oc2c1 3233816 AYZWODLAYOUPKC-UHFFFAOYSA-N 482.305 5.688 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc2c1CC[C@@H](C)C2 3267209 FCMAGBJDOVXWBN-GFCCVEGCSA-N 486.644 5.038 0 40 JKAB Cc1ccc([C@@]2(C(F)(F)F)NC(=O)C(c3nc4ccccc4s3)=C3Sc4ccccc4N32)cc1 3277618 IOEYIORMNPJTKI-XMMPIXPASA-N 495.551 6.431 0 40 JKAB CNC(=O)[C@@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1C(C)C)C(C)=O 3298991 RNZKROYCHCGPIV-IBGZPJMESA-N 477.417 5.160 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)CSc1cc(C)ccc1C 3305149 FVJIRRCVMFMTST-UHFFFAOYSA-N 494.465 7.246 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ccc(OCc2ccccc2)cc1 3309031 IRMIYGATQLVPRJ-UHFFFAOYSA-N 474.561 5.729 0 40 JKAB C[C@H](c1ccccc1)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)/C=C/c1ccccc1 3318212 QBCXOTOIANAMJF-LGHUBQEGSA-N 489.424 5.996 0 40 JKAB CCc1ccc(Cl)c(CC)c1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC 3341315 YOBGVBVPDIFSGV-UHFFFAOYSA-N 499.032 5.477 0 40 JKAB CCOc1ncccc1C(=O)O[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 3378985 IGWWPSMMYGJPNS-IBGZPJMESA-N 478.854 5.689 0 40 JKAB CC(C)(C)c1ccc(C2=NCC(=O)N(CC(=O)N3CCCCC3)c3sc4c(c32)CCCC4)cc1 6075383 SYLPIMYTIGOBFM-UHFFFAOYSA-N 477.674 5.121 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 6135498 RPWSOGGWJNCAHN-UHFFFAOYSA-N 459.590 5.937 0 40 JKAB COc1ccccc1OCCCn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21 6298645 RGIHEVFSOIVTIE-UHFFFAOYSA-N 456.258 5.627 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1Cl 6410205 KEKKFYFXBXMGME-UHFFFAOYSA-N 495.044 5.540 0 40 JKAB Cc1ccccc1N(C(=O)Cc1ccsc1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 8666617 QJTHKCNPEHWRAK-AREMUKBSSA-N 464.606 5.962 0 40 JKAB aggregator COc1ccc(CNC(=O)Cc2c(C)c3cc4c(C(C)(C)C)coc4c(C)c3oc2=O)cc1OC 8751976 DPBVWKKOFFRCIR-UHFFFAOYSA-N 477.557 5.330 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)cc1 8828188 ZXWNVOPURWBFJE-NRFANRHFSA-N 482.584 5.007 0 40 JKAB COc1cc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2Cc2ccc(F)cc2)ccc1O 8845386 KDYONYRWJRHLTO-VWLOTQADSA-N 493.922 5.343 0 40 JKAB CC1CCC(NC(=O)COc2ccc(Cl)cc2Cl)(C(=O)Nc2cccc(Cl)c2)CC1 8856799 CVUNCDQJRNVAPC-UHFFFAOYSA-N 469.796 5.729 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(C)c(Cl)c3)nn2)s1 8875917 BBOKPZSDWOYDJC-UHFFFAOYSA-N 497.045 6.277 0 40 JKAB Cc1ccc(C(=O)Oc2ccc([C@@H]3Oc4ccccc4[C@@H]4CC(c5ccc(Cl)cc5)=NN43)cc2)cc1 9065305 DWJNTUBOYKKMCY-YTMVLYRLSA-N 494.978 7.110 0 40 JKAB COc1cccc(-c2nc3c(c(SCc4cccc(C)c4)n2)Cc2c(CO)cnc(C)c2O3)c1 9116368 ZUYFUQBEGXYOJE-UHFFFAOYSA-N 471.582 5.645 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1cccc(F)c1 9119112 YXXLCVZPRUPOAQ-UHFFFAOYSA-N 496.579 5.315 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1OCc1ccccc1 9122137 GQICBJSOGJSFIN-FREGXXQWSA-N 462.549 6.517 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)c1C 9127360 XFWKBCUPWWPHOF-UHFFFAOYSA-N 492.620 5.367 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC 9210161 XFMZFEAOEHBOFD-XMMPIXPASA-N 487.519 5.643 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2cn[nH]c2c1)c1ccc2ccccc2c1 9243132 FOUNWNROZNBWLJ-UHFFFAOYSA-N 466.526 5.204 0 40 JKAB COc1ccc(-c2c(C)nc(N)nc2-c2ccc(OCc3c(F)cccc3Cl)cc2O)cc1OC 9345272 UGBNNZORZBHWMW-UHFFFAOYSA-N 495.938 5.796 0 40 JKAB biogenic CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(Br)cc1 9390807 UAADGAPKNKTOKK-UHFFFAOYSA-N 489.439 5.072 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccccc1OC)N(C(=O)c1ccc3ccccc3c1)CC2 9391356 OLSSABDYKFPBOG-VWLOTQADSA-N 483.564 5.684 0 40 JKAB Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)NCc3ccc(F)cc3)c3ccccc32)c1 9394613 FQCXSXKEHJGWOW-UHFFFAOYSA-N 489.616 5.236 0 40 JKAB COc1ccc(Cl)c2sc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nc12 9448172 MXMWAAYULOXCOE-UHFFFAOYSA-N 478.017 5.439 0 40 JKAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccccc1SCC(=O)N1CCCC1 9467375 VHOYRWURUBSVNJ-UHFFFAOYSA-N 462.600 5.030 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](Oc1ccc(-c2nnco2)cc1)c1ccccc1 9496182 HXNMQKHXIMUJPP-HXUWFJFHSA-N 473.838 6.168 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccc(F)cc3s2)c1 9587655 VRYCCJUGIVQRBM-UHFFFAOYSA-N 493.944 5.305 0 40 JKAB Clc1ccc(-c2onc3ccc(-c4cc(-c5ccccc5)nnc4-c4ccccc4)cc23)cc1 9594237 CEHVUOJIAKPPHY-UHFFFAOYSA-N 459.936 7.939 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C 9791222 KCTGFQFTEFKIDH-OAQYLSRUSA-N 480.392 5.132 0 40 JKAB COc1ccc(/C=C(/CC(=O)N2CCC[C@H]2c2cccs2)c2nc3ccccc3s2)cc1OC 9812508 AIDGWBQTRPEHSK-SACXWWFQSA-N 490.650 6.669 0 40 JKAB CC(C)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)sc2c1 9832427 XLMMLQBXSMDFBT-IRXDYDNUSA-N 471.648 5.339 0 40 JKAB CCc1ccc2ncc(C(=O)c3ccc(C)c(C)c3)c(S(=O)(=O)c3ccc(OC)cc3)c2c1 9847557 IHLBZNKVCXZWNP-UHFFFAOYSA-N 459.567 5.486 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3C[C@H]3CCCO3)cs2)cc1OC 9957977 LTYFULGXIQAKGQ-GOSISDBHSA-N 495.626 5.009 0 40 JKAB O=C(OC[C@H]1CCCN2CCCC[C@H]12)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 9972276 ISTQUAPICYMORV-UKRRQHHQSA-N 482.890 5.083 0 40 JKAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)Nc3nc4ccccc4n32)cc1 10035404 ZYPZOMHKBDWWCC-HSZRJFAPSA-N 478.474 5.991 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3C)nc(N[C@H](C)C(=O)NCc3ccccc3)n2)c(C)c1 10059976 SXXKNRAYKOBKAU-JOCHJYFZSA-N 495.631 5.709 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692794 OGSFRXJIIQDUKC-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB CCOC(=O)c1nc(-c2ccc(C)cc2)c(-c2cn(C)c3ccccc23)nc1NC(=O)c1ccccc1 12413766 NHVGRKAZGCUFKZ-UHFFFAOYSA-N 490.563 6.040 0 40 JKAB O=C(CCNc1ccc(F)c(Cl)c1)c1ccc(C(=O)CCNc2ccc(F)c(Cl)c2)cc1 12428984 GUHYDYNXJXVUDC-UHFFFAOYSA-N 477.338 6.641 0 40 JKAB CCOC(=O)c1ccoc1CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 12555780 CSVUWDYPWANIDW-UHFFFAOYSA-N 453.545 6.136 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CSc3nnc([C@H](C)Oc4ccc(F)cc4)o3)cc2)cc1 12862351 SRWOVDGXAWCGJU-KRWDZBQOSA-N 479.533 6.180 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CN[C@@H](C)c3cccc4ccccc34)cc2)cc1 12920901 FRIMNRYVUCTVRA-IBGZPJMESA-N 453.542 5.390 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1 12971342 DIXNPKOBIHIEOF-UHFFFAOYSA-N 491.375 5.168 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)N2CCCCC2)cc1 13110082 IZEHDRRLTHUQDB-HSZRJFAPSA-N 498.048 5.619 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1nc(-c2cc(F)ccc2F)cs1 13117044 BZTAFSUAHPLSTE-UHFFFAOYSA-N 487.532 5.552 0 40 JKAB CCn1c(SCC(=O)c2cc(C)n(Cc3ccccc3)c2C)nnc1-c1ccc(Cl)cc1 13128926 XEGLBKGLPCLQHN-UHFFFAOYSA-N 465.022 6.060 0 40 JKAB COc1ccc2c(C)cc3nnc(SCC(=O)N(Cc4ccccc4)Cc4ccccc4)n3c2c1 13129033 ZLFNLECBMBVEGR-UHFFFAOYSA-N 482.609 5.521 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccc(F)cc1 13304582 XTGNFOGZPHLJRN-NFMHURGFSA-N 482.617 7.965 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1C1CCCCC1 13425227 XKHRKNGTHFKQBB-UHFFFAOYSA-N 471.026 5.767 0 40 JKAB COc1cc(OC)cc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 13497678 SWMSMWOILIVIEA-DEOSSOPVSA-N 484.643 5.203 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)[C@@H](c2nnnn2Cc2ccco2)C(C)C)cc1 13500343 QFSBBVPLJDTZGM-HHHXNRCGSA-N 496.615 5.172 0 40 JKAB O=C(Nc1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1)c1ccc(Cl)cc1Cl 13674509 QXEYNFGRPNHVFU-UHFFFAOYSA-N 473.444 7.353 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)c1 13769068 QZLFTQAMPABJGM-PXDATVDWSA-N 495.373 5.717 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1ccc(N2CCCCC2)cc1)NCC1CCCCC1 14070808 PJGJFYLBALDVNH-UHFFFAOYSA-N 465.663 5.718 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1OCC(=O)OC 14132255 FTPOEQGRHUCTEY-OEAKJJBVSA-N 477.538 5.027 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCC(C(=O)N2CCCCCC2)CC1 14196510 MHHXILISGVALGU-FOCLMDBBSA-N 482.628 5.194 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)c2C(N)=O)C1 14276550 NKUYQUBKPMUXKC-MUAYPFOZSA-N 476.067 5.178 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccccc2Cc2ccccc2)cc1S(=O)(=O)N1CCCCC1 14356904 RQPAFHKVFMRSIV-BMRADRMJSA-N 490.625 5.113 0 40 JKAB CC(C)CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Br 14645395 JMYAIPKYDLSTFC-UHFFFAOYSA-N 454.364 6.919 0 40 JKAB C[C@@H](c1ccccc1)n1c(SCc2nc3ccccc3n2C(F)F)nc2ccccc2c1=O 14902665 BVAWNRXEBWXJTO-INIZCTEOSA-N 462.525 6.043 0 40 JKAB CCOC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(C)o3)c2c1NC(=O)c1cccs1 15107408 NWZZJJLHGARYAL-UHFFFAOYSA-N 488.590 7.022 0 40 JKAB O=C(CSc1nc(-c2cccs2)n[nH]1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 15227849 ZHTXKNMEHXZBSP-UHFFFAOYSA-N 458.572 5.117 0 40 JKAB O=C(C[C@H]1CCCCN1S(=O)(=O)c1cccs1)Nc1ccc(Oc2ccccc2)cc1 15391305 NKGROXUNPGOCKH-LJQANCHMSA-N 456.589 5.112 0 40 JKAB COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(Cl)cc2)cc1OC 15778232 YRYPIRKMTPDDMP-JOCHJYFZSA-N 496.991 5.748 0 40 JKAB COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c1 15953430 FHVRGUDAYULVOA-DYFYJMJRSA-N 463.618 5.735 0 40 JKAB biogenic COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 16363501 PNVZLWXQQZCLFD-UHFFFAOYSA-N 490.397 5.944 0 40 JKAB O=C(NCCN(C(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1)c1ccc(Cl)c(Cl)c1 16487801 OSJGNAXSAHIPJJ-UHFFFAOYSA-N 482.194 6.377 0 40 JKAB CCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccccc1Cl 16689254 JQYIOMFBWIBNNX-FRYXCQQQSA-N 454.054 7.012 0 40 JKAB Cc1ccc(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)cc1Cl 18062058 PRXWGLHVYDSBOQ-DEDYPNTBSA-N 456.851 6.307 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2)c2ccc(C)cc2)cc1 20107991 WLIZZOXMWRKDNQ-FQEVSTJZSA-N 468.644 5.098 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 20233637 NHEQGGMWGFLUQZ-UHFFFAOYSA-N 468.884 5.193 0 40 JKAB COc1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4cc(C)ccc4OC)ccc3s2)cc1 20448305 WCHRKSUAURKNRZ-UHFFFAOYSA-N 496.610 5.304 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3Cl)cc2)C1 20569375 ALRMSBFEJHDGIU-ZIAGYGMSSA-N 472.463 5.469 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccnc2)[C@@H]3c2ccc(OCC)cc2)cc1 21487057 IYIGHXPUIHZNBE-NQOKMIDTSA-N 481.596 6.316 0 40 JKAB Clc1ccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)c(Cl)c1 22108443 OMNPZHTUDLZBOO-UHFFFAOYSA-N 460.390 5.501 0 40 JKAB CCc1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 22277477 KTSZLHUBEGEYPU-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB O=C(COc1ccc(-c2nnco2)cc1)Nc1ccc(Oc2ccc(Br)cc2)cc1 22557779 FLNHTVWPOIXWOB-UHFFFAOYSA-N 466.291 5.309 0 40 JKAB Cc1nc2sc([C@H](c3ccccc3Cl)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1 22627119 MMMQRBSMSLCAMX-IBGZPJMESA-N 474.417 5.023 0 40 JKAB CSc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(C)CC2)cc1 22917876 UEMSMUFEXGLCGM-DEOSSOPVSA-N 465.688 5.676 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)NCc2cccs2)cc1C 23126950 UDBLSGBWZANQKW-UHFFFAOYSA-N 496.679 5.849 0 40 JKAB O=C(C[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1ccccc1C(F)(F)F 23382315 IZVMDPIWXWOHLT-QFIPXVFZSA-N 478.474 5.214 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1 32116515 LFLLCEJOSAXJJL-UHFFFAOYSA-N 487.625 6.435 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccccc1Br 32203979 LGIFOTRCLMWVHI-UHFFFAOYSA-N 470.323 5.523 0 40 JKAB O=C(c1nc(-c2ccccc2)n2c1CCCCC2)N1CCN(c2cccc(C(F)(F)F)c2)CC1 32810038 FMVODFAHNMSTOV-UHFFFAOYSA-N 468.523 5.258 0 40 JKAB O=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3ccc(Cl)cc3)nc2c1)N1CCCC1 33077862 WAZWVUSCXCMIIC-UHFFFAOYSA-N 493.991 5.707 0 40 JKAB O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1 35646473 PSMGVCZLPJTDBV-WQRHYEAKSA-N 493.304 6.620 0 40 JKAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@H]1c1nc2ccccc2s1 36490180 PPNVOVOBBAEMKC-NEKDWFFYSA-N 482.609 5.081 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C(=O)O)CC[C@@]2(C(=O)O)CC[C@H]1C 38661073 OJUYFGQEMPENCE-QSEKYHCWSA-N 486.693 6.154 0 40 JKAB biogenic,in-vitro CC(C)Cn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(Cl)cc1Cl 39761160 PUAJGNGXHNYAQZ-UHFFFAOYSA-N 461.418 5.589 0 40 JKAB CCOc1c(Cl)cc(C(=O)Nc2ccccc2CN(CC)C(=O)OC(C)(C)C)cc1OC 40135053 FBXMSVOYDXJDFK-UHFFFAOYSA-N 462.974 5.757 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3n2)cc1 40717702 SQRYHVLALYFARB-KNTRCKAVSA-N 462.553 6.675 0 40 JKAB COc1ccc(C[C@@H](C)NC(=O)C(=O)c2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1 41107789 CYQWJIWANUYBBQ-GOSISDBHSA-N 494.513 5.647 0 40 JKAB O=C(c1sc2ccccc2c1Cl)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317237 HTSLLCKSRLQZSN-UHFFFAOYSA-N 463.283 5.727 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3n2)cc1 57351116 GHDCRYBIEXWLOR-SAPNQHFASA-N 450.498 5.731 0 40 JKAB O=C(CNc1ccc(OC(F)F)cc1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 57529679 RINGWXVUZPZAGX-LJQANCHMSA-N 451.429 5.417 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)ccc3Cl)nc2c1 59294348 JFQKPSBGIPOXDL-UHFFFAOYSA-N 491.031 7.859 0 40 JKAB CCc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccc(C)cn2)c1 67294745 MBQUZLQZTIIYFZ-PNHLSOANSA-N 462.347 5.946 0 40 JKAB CC(C)(C)OC(=O)N(c1ccccc1)c1ncccc1[C@@H]1CCCCN1C(=O)OC(C)(C)C 72215891 BSFHTRSGQYKZFL-NRFANRHFSA-N 453.583 6.617 0 40 JKAB O=C(COc1ccc(C2SCCCS2)cc1)NC1CCN(Cc2ccc(Cl)cc2)CC1 95394973 IFGQLKCVZHJEBV-UHFFFAOYSA-N 477.095 5.368 0 40 JKAB COc1ccc([C@H]2C=C(c3ccccc3)Nc3nc(NC(=O)c4ccc(Cl)cc4)nn32)cc1 101023137 OLNCQOWATGHYPM-JOCHJYFZSA-N 457.921 5.248 0 40 JKAB Cc1cc2c(cc1C)N[C@@H](/C(Br)=C/c1ccccc1)C1=C(O)CC(C)(C)CC1=N2 101051180 KCFNYCSZXFYIEV-RKMMBKDRSA-N 451.408 7.238 0 40 JKAB CCc1ccc(C(=O)CSc2nnc(COc3ccccc3F)n2[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 102225037 WDIWGDYFJFISKQ-UZVYXBEXSA-N 493.648 6.531 0 40 JKAB COc1cc2c(cc1NC(=O)CC13C[C@@H]4C[C@@H](C1)CC(c1c(C)noc1C)(C4)C3)oc1ccccc12 102831679 GYRGLVOPGQYTEM-MAWWYNGJSA-N 484.596 7.066 0 40 JKAB Clc1ccc(Oc2cccc([C@H]3C=C(c4ccc(Br)cc4)Nc4nnnn43)c2)cc1 102949846 GOQBWPMSECEHPM-OAQYLSRUSA-N 480.753 5.937 0 40 JKAB C[C@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)[C@H]1C[C@H]2CC[C@H]1C2 103088025 JAPSCGSOTQKMDC-ZDEQEGDKSA-N 468.932 5.685 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1OC 106708833 SKCAEOAXVKIKFU-WQRHYEAKSA-N 462.365 5.401 0 40 JKAB CCCOc1c(Cl)cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1OCC 108236857 PXWVVFBBBXXMBU-UHFFFAOYSA-N 452.934 6.234 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1Cl)Cc1ccccc1 109024013 KIMRIVCJPYYNOH-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4F)C3=O)o2)cc1 214338428 CYDVAHSQYFBSIN-FYJGNVAPSA-N 451.475 5.499 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc(C)cc3C)cc2)cc1 216233599 VSXUYHWAZUEZMH-IBGZPJMESA-N 468.644 5.341 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 222529765 ADYFJOXBEPPXES-PMERELPUSA-N 494.610 5.734 0 40 JKAB C[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222846906 VXCYVAHQYCMTSZ-IBGZPJMESA-N 469.412 5.312 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 222941763 ZGDBGYIAMCUMIQ-KRWDZBQOSA-N 493.475 6.002 0 40 JKAB CCOc1ccc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc(CC)cc3)cc2)S(C)(=O)=O)cc1 222999699 UTULCEITFHKGFK-FQEVSTJZSA-N 480.630 5.105 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCSc1ccc(Cl)cc1 223029770 VJEWBEGAXWIXOS-INIZCTEOSA-N 497.886 5.528 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1OC 223123696 VQQOSGNULATOCR-LMKKRCETSA-N 496.563 5.282 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223327210 AYZUBYSZPSVYKL-GOSISDBHSA-N 462.204 5.396 0 40 JKAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 223525700 NEVTYIROMWKHQG-MHZLTWQESA-N 495.019 5.414 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 223540567 ONYOBIOGNAGFBT-HXUWFJFHSA-N 453.385 5.397 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 223670861 ACASYPLXXRUYPC-HSZRJFAPSA-N 491.097 5.943 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1OC 223700739 JJNCCWFMMRALTR-YMWOEAMWSA-N 496.563 5.282 0 40 JKAB CCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 223970526 SBPWYGMJLVKTTF-UHFFFAOYSA-N 487.021 5.129 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224132855 CKLLVWSILKOICY-FQEVSTJZSA-N 453.435 5.170 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224241202 SSQZZRDIAVQGSY-LJQANCHMSA-N 459.030 5.206 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)cc1 224264148 TUYLFJQPSRTSDI-FTJBHMTQSA-N 471.651 6.928 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 224327329 NGWQQGDCKBCGBI-HSZRJFAPSA-N 493.500 6.093 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224356101 JVXWXCYPWMZFFA-SANMLTNESA-N 477.048 5.746 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)nc1 224359749 NXXAGRNQURVOFL-UIOOFZCWSA-N 453.615 5.876 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 224379296 ZPWXNUCRIHYPMQ-IZZNHLLZSA-N 471.651 7.126 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 224423791 GGJFMKULMGAEBY-GOTSBHOMSA-N 471.586 5.798 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1cccc(Cl)c1 224494178 SCXONJGQZIQWGS-UHFFFAOYSA-N 484.301 7.242 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1COc1ccc(C(C)(C)C)cc1 224527113 CHIOUPKGGBYMII-UHFFFAOYSA-N 460.574 6.173 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1COc1ccc(Cl)c(C)c1 224544176 JKMZIDUJFPMMGF-UHFFFAOYSA-N 463.883 6.897 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1cc(C)cc(C)c1C 224609319 IDCHBWUXAHVHOL-UHFFFAOYSA-N 468.391 6.604 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1COc1cc(C)cc(C)c1C 224612063 KFFLHDNGGVHNMD-UHFFFAOYSA-N 453.966 6.504 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Br)s2)c(OC)c1 224795121 HSMFXJVZZBBWBV-RBUKOAKNSA-N 476.421 5.100 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)c(OC)c1 224797687 HJPMRTHYTQQJLC-KAYWLYCHSA-N 499.640 5.138 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224816569 IWBYAMDKJGDPLY-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 224857039 BWJWRWVHUPOTDM-UHFFFAOYSA-N 484.883 5.073 0 40 JKAB C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 224865292 SSSFETXUOYNEPT-INIZCTEOSA-N 494.491 5.171 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 224999263 ZJTXPZYKHMAOMD-OALUTQOASA-N 497.433 5.313 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n(-c2cccc(Cl)c2)c1C 225007371 ZNOQXNSBYMZDEE-DQEYMECFSA-N 465.066 6.366 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1ccccc1 225042262 QBQJTTLFJUQDTB-WDYNHAJCSA-N 495.696 6.023 0 40 JKAB CCn1c(=O)sc2cc(NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccccc4)cc3)ccc21 225076774 WXBFTNYIEZOZQH-RUZDIDTESA-N 489.622 5.109 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 225162386 UDFLWOWSIVHEOO-HXUWFJFHSA-N 489.056 5.404 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 225283128 HCGGRESYSOLXAK-LSDHHAIUSA-N 471.812 5.358 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)c(C)c1 225317840 OLFIHGGYIOUNEM-SANMLTNESA-N 450.623 5.111 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1C(C)C 225610022 JZKIHLQQHGKVDT-RPBOFIJWSA-N 479.625 5.221 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 225747020 LZCSFXWRKRQEPB-VGSWGCGISA-N 465.421 5.403 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)ccc1O[C@H](C)CC 225778835 GLJVHYOGQVBVQE-QGZVFWFLSA-N 459.970 5.381 0 40 JKAB COc1ccc(-c2ccc(C(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1Cl 226363291 ZXANOMTYERSYFO-UHFFFAOYSA-N 468.361 7.705 0 40 JKAB Cc1nc(C)c(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)CC2)s1 257239665 HQHLLFSGOVIAKM-UHFFFAOYSA-N 490.069 5.117 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3ncccc13)C2)C1(Cc2ccccc2F)CCOCC1 257241479 HYDWRMMHMGVPCY-DQEYMECFSA-N 472.604 5.726 0 40 JKAB COc1ccccc1-c1ccccc1CN1CCC2(CC1)C[C@@H](Cc1ccc(F)cc1)N(C)C2=O 257247166 IXTKNKGFYNAVLP-RUZDIDTESA-N 472.604 5.557 0 40 JKAB O=C(N1CCC[C@H](c2nccnc2Oc2ccccc2)C1)C1(Cc2ccccc2)CCOCC1 257248706 JEVJHSZTQDNGDX-QHCPKHFHSA-N 457.574 5.014 0 40 JKAB C[C@@]1(Cc2ccccc2)Cc2cc(CCC(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1 257340743 ZHIZIWHIZFEMJH-SSEXGKCCSA-N 471.597 5.102 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCC(Cc3ccccc3)CC2)ccc1C 408546124 QUSXPBBSOXNDMB-UHFFFAOYSA-N 462.615 5.199 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 408546267 DGIJREUGINNUDH-NDEPHWFRSA-N 484.577 5.885 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 408597366 YOKPVPFHHHNSHA-UHFFFAOYSA-N 487.412 6.068 0 40 JKAB Fc1ccc(NCc2ccc(OCc3ccccc3Cl)c(Br)c2)cc1Cl 408606616 JDOPYEZEXRNQDO-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)N[C@@H](C)c3ccccc3)cc2)c1 408644985 IXVYTEHNAFAAKW-NRFANRHFSA-N 474.557 5.235 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3)cc2)c1 408649240 ZQTAXCZCUGHEEV-SFHVURJKSA-N 497.422 7.209 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 408665430 LUFSYPVEYKVBEZ-UHFFFAOYSA-N 480.948 5.595 0 40 JKAB CCc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 408668443 LLFRXBRMYFPKAM-UHFFFAOYSA-N 489.369 6.022 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1 408693714 CIJDVEAHLROWDM-UHFFFAOYSA-N 466.928 6.632 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(F)cc3)nc2-c2ccc(Br)cc2)c1 408693802 DYHVFQHVWXWUKY-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2cccc(Cl)c2C)c1 408697575 HZYSWVABHIDWKL-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2cccc(Cl)c2)c1 408698310 PARVIALDNRBCDG-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cc(C)c2nc3s/c(=C\c4cn(Cc5ccccc5F)c5ccccc45)c(=O)n3c2c1 408975139 IEFXLGRIRZGIKA-CFRMEGHHSA-N 453.542 5.216 0 40 JKAB O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1 409060350 QLRMJDPSLNBYBS-UHFFFAOYSA-N 489.852 5.287 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c(Br)c1 409109132 YFJSPRPDMHXFDJ-UHFFFAOYSA-N 497.393 5.875 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(OCC)c(OCc3ccccc3)cc2Br)c2ccccc21 409110539 DTZPVORYCPPHSU-JCMHNJIXSA-N 492.413 6.724 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)ccc1OCc1ccc(Br)cc1 409114044 KHURWHNQLWSZPT-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB CCOc1cc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccccc1 409117573 PHEVFRZSUZMNHE-SANMLTNESA-N 499.563 5.730 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)cn(CC(=O)N3CCCC3)c12 409123389 GBTJOQAGEGIRCG-ULJHMMPZSA-N 487.625 5.105 0 40 JKAB Clc1ccccc1COc1c(Br)cc(Br)cc1CNc1ccccc1 409132627 LBDANKNJINWDJS-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OCc1ccccc1F 409203824 ZPKBOFATRSTHRF-UUYOSTAYSA-N 465.908 6.110 0 40 JKAB COc1cc(CNc2ccccc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409257675 UDKGSZPZGSKGDA-UHFFFAOYSA-N 455.352 5.396 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccc(C)cc2)cc1 409265591 VTFIONMFPRJXDM-UHFFFAOYSA-N 495.453 5.858 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccccc4)c3)C2=O)c1 409357102 IVUSWPZEIAXGKQ-HZHRSRAPSA-N 458.539 5.771 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(OC)cc1 409359360 NGSJMWPBOOSMOY-UHFFFAOYSA-N 462.575 5.078 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409360755 NBPOVFSMZFFRHK-UHFFFAOYSA-N 454.665 5.696 0 40 JKAB O=C(O)COc1ccc(-c2ccccc2)cc1-c1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)n1 585264443 CFNQWGRBVJRTFI-UHFFFAOYSA-N 494.978 7.049 0 40 JKAB CC1(C)Oc2ccc(Cc3ccccc3)cc2[C@H]2O[C@@H](CCc3ccccc3)[C@H](C(=O)O)C[C@@H]21 585264782 MSLZAFIOQXNLER-ARXPIFDKSA-N 456.582 6.228 0 40 JKAB Cc1nc(/C=C/C(=O)N2CCC[C@H](c3cc4ccccc4c(Nc4nccs4)n3)C2)cs1 585291129 LGLWJNLRELMZMA-BLGFXRMMSA-N 461.616 5.619 0 40 JKAB COc1ccc2oc(C)c(C(=O)N3CCCCCCCN(C(=O)CC(C)C)c4ccccc4C3)c2c1 643553396 RBRANOOMUGIBNY-UHFFFAOYSA-N 490.644 6.735 0 40 JKAB CCCc1cc(C(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2Cc2ccccc2)no1 643556452 KTLZORHQMGDCEU-VWLOTQADSA-N 481.596 5.885 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NC[C@@H]1CCCO1)c1ccc(Cl)cc1Cl 644209 GYMAOHUYNDXVIG-LBPRGKRZSA-N 462.160 5.461 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 922065 ZOAIVFBLNOJIGA-MHZLTWQESA-N 492.616 5.856 0 40 JKAB O=C(Oc1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1)c1cccs1 1102739 VUAHNSKHCZGMGU-UHFFFAOYSA-N 487.147 6.382 0 40 JKAB CCOc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccc(C)cc2)C(=O)c2cnccn2)cc1 1333162 UVTQQYRKQCIHJV-MHZLTWQESA-N 498.558 5.345 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 1336075 SIJJTOHZJUIRSD-VWLOTQADSA-N 466.672 5.880 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccc(F)cc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 1366421 YJPTVIRHKRBHTQ-UHFFFAOYSA-N 458.533 5.525 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)Nc4ccc5c(c4)OCO5)c23)C1 1377291 YBJVFSGYCMIXOV-GFCCVEGCSA-N 453.589 5.153 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCOc1c(Cl)cccc1Cl 1825024 FOMOQUNTZVSTAB-UHFFFAOYSA-N 459.760 6.493 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)c(C)c1 1838356 JBLMKOSWPRRWSW-UHFFFAOYSA-N 468.294 5.969 0 40 JKAB CCOc1ccc2ccccc2c1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 2073729 KOEPDIMYVTZFBN-MHZLTWQESA-N 492.604 6.886 0 40 JKAB CCCOc1c(I)cc(/C=C2/N=C(c3ccccc3C)OC2=O)cc1OCC 2081271 BJCLIYPTZUALTJ-LDADJPATSA-N 491.325 5.132 0 40 JKAB CCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(Cl)c3)o1)Nc1ccccc1-2 2084035 KRTSQMCPXXHFOD-NRFANRHFSA-N 450.951 6.457 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c3cc(Br)ccc3n2)cc1 2108070 ITKQBXFPNQUBPU-ROUUACIJSA-N 465.435 6.906 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@H](c2cccs2)N1c1ccc(Oc2ccc(Cl)cc2)cc1 2298757 KGZJJAOMNWJGEI-SANMLTNESA-N 473.985 7.122 0 40 JKAB COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC(SC)=NC2=N3)c1 2336532 DMGGZIZKUHBTLL-RPBOFIJWSA-N 468.582 5.499 0 40 JKAB CC1=CC(C)(C)N(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2c(C)cc(C)cc21 2367705 PDPWDGYGOVROKG-SANMLTNESA-N 478.592 5.739 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12 2376632 RTOAPMZEMHLNRY-UHFFFAOYSA-N 490.437 6.713 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OCC 2702769 KYMGFAXJPGGPER-OAQYLSRUSA-N 462.527 5.187 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)c3ccccc3n2)c(OC)c1 2751708 OBZIAOZKLNQCGH-UHFFFAOYSA-N 487.770 7.132 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)NC2CCCCC2)c1C 2762188 JADVNYREAUHNIP-UHFFFAOYSA-N 483.417 5.855 0 40 JKAB O=C(CSc1nc2ccccc2c2nc(CCc3c[nH]c4ccccc34)nn12)c1ccccc1 2968819 IECZPELQUOQBRT-UHFFFAOYSA-N 463.566 5.519 0 40 JKAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1ccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1 3146955 UVIQWIQIVBRWAR-JZTLMNBPSA-N 489.314 5.682 0 40 JKAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)C(=O)c1cccc(Cl)c1 3287566 ONKRKXXVDYMEGF-CQSZACIVSA-N 478.353 5.222 0 40 JKAB O=C(OCc1nc2ccccc2s1)c1cc(-c2cccc(Br)c2)nc2ccccc12 3325576 OWXAKMFQOZIUJY-UHFFFAOYSA-N 475.367 6.631 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C(C)C)cc1 3337325 DSMCBRBSJOBTRC-UHFFFAOYSA-N 479.375 5.167 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(OC(F)F)cc1)oc1ccccc12 3364153 CKDXYSAQOXRATD-SAAWKEMMSA-N 481.451 5.780 0 40 JKAB Cc1cccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nc3sc(C)c(C)c3c2=O)c1C 3380891 FBSZPIJLLGJAII-HNNXBMFYSA-N 455.649 5.174 0 40 JKAB CCCCCn1nc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2c1=O 3432055 SSXOZGVAPNALES-UHFFFAOYSA-N 452.967 5.616 0 40 JKAB Cc1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)cs2)cc1 3452914 RHRXRBHBPMXPKV-UHFFFAOYSA-N 474.590 6.269 0 40 JKAB aggregator Cc1ccccc1C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 3653748 XWANLEDWRKGXDN-UHFFFAOYSA-N 494.377 5.505 0 40 JKAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)cc1 4015864 JWKITCPXNBBFCQ-JZTSUELASA-N 461.517 5.035 0 40 JKAB CCCCCC(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1 4122701 QFKCQEAOQQIKDD-UHFFFAOYSA-N 475.889 5.881 0 40 JKAB O=C(Nc1ccccc1NCCc1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1 6147191 IMCQNMFCTFRQEZ-UHFFFAOYSA-N 477.611 5.456 0 40 JKAB Cc1ccc(OCc2nc3ccccc3n2S(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)cc1 6153476 RCWLOFMDLHRRTF-UHFFFAOYSA-N 462.615 6.075 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 6194707 BZAVTBJHYGDUJZ-UHFFFAOYSA-N 477.630 5.463 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccccc3)cc12 6244752 HGLMVVOJMAUERW-UHFFFAOYSA-N 471.582 5.273 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)Nc2ccc(C)cc2)cc1 6245298 LPTNFPXSTKIKCV-UHFFFAOYSA-N 471.626 5.861 0 40 JKAB CCCc1nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2c(=O)n1Cc1ccc(Cl)cc1 6501573 WHYSNPPTOIJVMK-UHFFFAOYSA-N 481.383 6.348 0 40 JKAB COc1ccc(-c2c3c(nc4sc5c(-n6nc(C)cc6C)nc(C)nc5c24)CCCC3)cc1 8386835 AZAAGVGDHJVWDD-UHFFFAOYSA-N 455.587 5.905 0 40 JKAB O=c1c2c3c(sc2nc(SCc2nc4ccccc4[nH]2)n1-c1ccc(Cl)cc1)CCCC3 8426298 GZQDCGPEVQXWNW-UHFFFAOYSA-N 479.030 6.148 0 40 JKAB COCCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccc(C(C)(C)C)cc1 8446358 AWDUQZVBVXTENE-UHFFFAOYSA-N 498.649 5.027 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(F)cc2)n2nc(SCc3ccccc3)nc2N1 8609399 XXDGZBTVINDBKB-QFIPXVFZSA-N 472.549 5.032 0 40 JKAB Cc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3ccc(F)cc3Cl)c2=O)cc1F 8756954 HGGAGHSRTVVMSJ-UHFFFAOYSA-N 468.912 5.655 0 40 JKAB COc1cc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cccs4)=NN32)cc(OC)c1OC 8763613 BFPJVHZNSBXELR-MZNJEOGPSA-N 452.532 5.025 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)CSc3nc(C4CC4)n[nH]3)n(-c3ccccc3)n2)cc1C 8767731 DBAZHNMKICPZRD-UHFFFAOYSA-N 458.591 5.191 0 40 JKAB Cn1ccnc1SCC(=O)N1c2ccccc2[C@@](C)(c2ccc(Br)cc2)CC1(C)C 8951333 AEFDKIAPGFSXNA-XMMPIXPASA-N 484.463 5.796 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)Nc1ccc(OCc2ccccc2)cc1 8985047 SRXVTDUWIGVVGE-MRXNPFEDSA-N 465.962 6.088 0 40 JKAB CCOc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1O 8994688 NRWUNHPSTZLBHP-UHFFFAOYSA-N 498.366 6.508 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC(F)(F)F)cc2)cc1 9009449 ASQNMANSVNTOLO-UHFFFAOYSA-N 474.464 5.381 0 40 JKAB O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2ccccc2)c2cc(N3CCCCCC3)c(F)cc12 9119010 CTGVQSMIMLLZFF-UHFFFAOYSA-N 490.600 5.402 0 40 JKAB CC(C)CCOC[C@H]1C[C@]2(C[C@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 9183481 JCFKAXYHTKFVAS-IEKZBVHVSA-N 478.998 5.067 0 40 JKAB Clc1ccc(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)c(Cl)c1 9185454 FYTPHNXRQJYDDZ-QHCPKHFHSA-N 495.369 7.537 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(OCc3ccccc3)cc2)no1 9187558 VVIPXDWDXCEFFX-RUZDIDTESA-N 498.922 6.072 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(c2=O)[C@H]2CCCC[C@@H]2S3)c1 9232040 PCJGSCZDMIGZLF-PMACEKPBSA-N 498.073 6.057 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1ccccc1Cl 9260936 ZXISOPPGVSPTHN-DJKKODMXSA-N 496.810 6.135 0 40 JKAB O=C(Cc1nnc(SCCOc2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccccc1F 9264871 LKEGPNCPYONIBG-UHFFFAOYSA-N 482.968 5.412 0 40 JKAB O=c1c(Cl)cc(C(F)(F)F)cn1Cc1cccc(Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1 9366493 PLOWVNGGWPUBJA-UHFFFAOYSA-N 497.222 5.451 0 40 JKAB CCn1c(NCc2ccc(N3N=C(c4ccccc4)C(C)(C)[C@@H]3c3ccccc3)cc2)nc2ccccc21 9375283 WKUPADNALSYHKB-HKBQPEDESA-N 499.662 7.660 0 40 JKAB O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9440443 DMFJTHHAEOETGK-UHFFFAOYSA-N 488.443 5.215 0 40 JKAB COc1ccccc1[C@H]1c2c(oc3c(Cl)cc(Cl)cc3c2=O)C(=O)N1c1cc(C)on1 9446909 RREFVJNBMKFANL-SFHVURJKSA-N 457.269 5.155 0 40 JKAB COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)c(OC)c1 9489969 YWJAEXQNXHCGGB-QUCCMNQESA-N 460.456 5.121 0 40 JKAB CCn1c(S[C@@H](C)c2nc3ccccc3s2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 9633676 ABVGJHNMLNGDKW-INIZCTEOSA-N 499.687 5.213 0 40 JKAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1 9672532 ATIWFZZMPGMOJF-UHFFFAOYSA-N 499.596 5.136 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3Cl)nc(SCc3ccccc3Cl)c1C2 9673586 YQYHJPGEMORSLE-UHFFFAOYSA-N 496.419 6.635 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1sc2cccc(F)c2c1C 9765221 ORHJDWCABCAWIF-UHFFFAOYSA-N 458.555 5.235 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 10035202 YBSIHENOECXFKW-UHFFFAOYSA-N 467.934 5.054 0 40 JKAB COc1ccc(-c2cc(=O)c3cc(NC(=O)c4cc5cccc(OC)c5o4)ccc3o2)cc1OC 12296610 QWRASIILNXIZQT-UHFFFAOYSA-N 471.465 5.484 0 40 JKAB biogenic CC(C)(C)[C@@H]1CCC(=O)[C@H]([C@@]2(O)C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)C1 12364951 ALJGYLQPMYBFCF-FLPMJASOSA-N 459.508 5.471 0 40 JKAB COc1ccc2nc(-c3ccccc3)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c2c1 12489624 GQAQTCFJVXTCGM-UHFFFAOYSA-N 469.488 6.055 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3ccc(F)cc3)(N3CCCC3)C(C)(C)C)ccc21 12524687 RAHBFUYGIPXNKZ-XIFFEERXSA-N 461.565 7.921 0 40 JKAB COc1ccc2cc([C@H](C)C(=O)Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)ccc2c1 12548622 IFJBHLALDJLZQY-HNNXBMFYSA-N 481.599 5.086 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1 12561225 ZVEVRSCZSVOQNW-UHFFFAOYSA-N 477.630 5.237 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12879764 QIHHSLBEPAPKPG-FKAPRUDGSA-N 477.608 6.683 0 40 JKAB biogenic COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2C)c1OC 13026082 VRWINSDTHRJLFM-XMMPIXPASA-N 462.546 5.052 0 40 JKAB O=C(NCc1ccco1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 13124139 GEHMBPUOYMNMCF-HOCLYGCPSA-N 459.255 5.373 0 40 JKAB C[C@@H](NC(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)c1ccccc1 13145402 NLSLTSLHGPAXIT-QGZVFWFLSA-N 489.369 5.699 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494425 WCVCDRJOARQISK-XMMPIXPASA-N 458.610 5.040 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498619 AHODSEWCAISFHW-HSZRJFAPSA-N 494.665 5.129 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3ccccc3)c(C)nc2n1Cc1ccc(C(F)(F)F)cc1 13512793 MCBZSZZCZTUKFZ-UHFFFAOYSA-N 481.522 6.793 0 40 JKAB Cc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@@H]3c1ccco1 13541081 OTYNJGVCRZGSSL-QFIPXVFZSA-N 460.497 5.473 0 40 JKAB Cc1cccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)c1C 13583835 OEGXKVKUIIMZHB-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB COc1cccc2cc(-c3nc(-c4ccc(-c5ccccc5)cc4)c(CC(=O)O)s3)c(=O)oc12 13897748 FKEWITYQNASREP-UHFFFAOYSA-N 469.518 5.886 0 40 JKAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 13994813 WCAKLKHCJCQMGL-HSZRJFAPSA-N 452.576 5.209 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 14154847 VMWJWGKPNIPIQW-NRFANRHFSA-N 491.794 5.722 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cc(Cl)ccc1Cl 14271380 XQQDHKUTPLVYNH-UHFFFAOYSA-N 469.349 5.894 0 40 JKAB COc1ccc(Cl)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 14274559 AZKSVHBQNFBHEO-WEVVVXLNSA-N 481.788 6.442 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)NC12CC3CC(CC(C3)C1)C2 14276365 BABOKKWXLHXXKT-ZZXKWVIFSA-N 475.441 6.226 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)c2C(N)=O)C1 14279099 CRDFUOWYQATYNF-LBPRGKRZSA-N 491.440 6.817 0 40 JKAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)NCc2ccc(Cl)cc2)c1)C12CC3CC(CC(C3)C1)C2 14356908 DRUGDCVPSZKKIP-GWKODMSMSA-N 487.065 5.153 0 40 JKAB COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Br)c(C(C)C)cc3-c3[nH]c4ccccc4c3[C@@H]21 15021826 GEBHRPDLIGCDSK-WYMJOSIYSA-N 480.446 7.439 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)c3c(-c4ccc(Cl)cc4)c4cc(Cl)ccc4n3C)c2c1 15109328 RFCMINJUBSVJEN-UHFFFAOYSA-N 492.406 6.615 0 40 JKAB O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)o2)nc2ccc(Br)cc12 15304976 CPSUIBZBDKMYOZ-UHFFFAOYSA-N 463.114 6.929 0 40 JKAB O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cccc(OC(F)(F)C(F)F)c1 15906071 YYMZLSWNWHYFCE-UHFFFAOYSA-N 452.401 6.100 0 40 JKAB CCCCOc1ccc(/C=C(/CC(=O)N[C@H](C)c2ccccc2)c2nc3ccccc3s2)cc1 16044947 CGROYNICXGUEIN-AZJLSSPBSA-N 470.638 7.283 0 40 JKAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 16047947 SSSFTTNSPLMBBC-UHFFFAOYSA-N 472.975 5.125 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc4ccccc4c3)nnc2-c2cccc(C)c2)cc1 16788997 RSOUBCBXUONODU-UHFFFAOYSA-N 479.605 6.770 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)c1ccc2ccccc2c1 16789197 ZWDIOSZXTUNWEC-UHFFFAOYSA-N 455.970 6.716 0 40 JKAB Cc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)no3)nc3ccsc3c2=O)cc1 16842960 AGXHTROEBHCYHL-UHFFFAOYSA-N 466.975 5.751 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(-c3ccccc3)csc2c(=O)n1C 16845049 RIDJYDOJXXPMCM-UHFFFAOYSA-N 455.992 5.355 0 40 JKAB O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc(Cl)cc1 17083422 IYBKQRYDDCMBTI-XMMPIXPASA-N 484.777 5.152 0 40 JKAB CCCC[C@@H](C(=O)Nc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 17751561 FBJNDYIVOXUPPA-HGKBCKHUSA-N 464.565 5.076 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(SC)cc1 19820138 IHZMFACMOARGNC-RPWUZVMVSA-N 471.582 5.074 0 40 JKAB Cc1cc(C)c(N2CCN(C[C@H](O)COc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)c1 19879928 GDWCODCVQCZQAA-SANMLTNESA-N 493.047 5.058 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)c1 20049704 DIHKMOLLNZYLCY-HHHXNRCGSA-N 464.631 5.064 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccc(F)c(Cl)c4)o3)sc2c1 20411510 XVKZQQVNYHWKOL-UHFFFAOYSA-N 472.925 6.558 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N[C@H](C)c4ccccc4)cc3c2)cc1C 20447973 HTNBAOHCQWCXAB-GOSISDBHSA-N 494.638 5.534 0 40 JKAB Cc1nn(-c2ccc(NC(=O)c3ccc(OCc4c(C)noc4C)cc3)cc2)c(C)c1Cl 20616316 KXPKHBRWPCCHBG-UHFFFAOYSA-N 450.926 5.579 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2Cl)CC1 21123887 YVPSWNAEZILFOF-UHFFFAOYSA-N 498.838 5.359 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)c3cc4ccccc4o3)cccc2c1Cl 21595946 QQYYAWDJIWOGPE-UHFFFAOYSA-N 486.018 5.956 0 40 JKAB COc1ccc(Cn2cc(-c3nc(-c4ccc(Cl)cc4)no3)c(=O)c3ccc(C)nc32)cc1F 21654984 OHFTUEFFIANKNY-UHFFFAOYSA-N 476.895 5.271 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 22579763 TZUMJYORGWMDRT-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB CCOc1cc(/C=C2\SC(=S)N=C2O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 26641766 JNDZVQMHWURXJH-APSNUPSMSA-N 474.818 6.954 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 27017355 RJOBUIFYSMPZTA-QHCPKHFHSA-N 475.976 5.634 0 40 JKAB Cc1cc(-c2ccc(NC(=O)[C@@H]3C[C@@H]3CCC(C)C)c(C)c2)ccc1NC(=O)[C@H]1C[C@H]1CCC(C)C 28632154 OURJVHFOIBGXMC-KXSOJQAOSA-N 488.716 7.992 0 40 JKAB O=C(Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O)Nc1ccccc1Cl 32747337 DCGKVZMQYZMMBG-UHFFFAOYSA-N 499.061 5.465 0 40 JKAB CCOc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCc4ccc(C)cc4)nc32)cc1 32952835 WPKLJZZCSVAPCN-UHFFFAOYSA-N 455.630 5.515 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3CCC(C)C)c(C)o2)cc1 32984671 HZCICGMABPDFBB-UHFFFAOYSA-N 463.603 6.097 0 40 JKAB Cc1cc(S[C@H](C)C(=O)Nc2ccccc2Cl)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087606 AUZXIHPCWYUDPJ-MRXNPFEDSA-N 490.050 5.100 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl 33533468 XNXPZFIAYUITLN-INIZCTEOSA-N 493.412 5.359 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(SC)cc1 34849161 GMIQVVRCXWCJEB-UHFFFAOYSA-N 491.034 5.295 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)c1 34931163 DNTYZFJNIDDXAJ-UHFFFAOYSA-N 454.379 5.014 0 40 JKAB O=C1OC(=C(Cc2ccccc2)Cc2ccccc2)OC(=O)C1(Cc1ccccc1)Cc1ccccc1 38337919 RYWXZYSZICDBJZ-UHFFFAOYSA-N 488.583 6.255 0 40 JKAB Nc1c(-c2nc(-c3ccc(Cl)cc3)cs2)nnn1-c1ccc(Br)cc1F 38486794 MYWZFBHOJAGGQR-UHFFFAOYSA-N 450.724 5.195 0 40 JKAB CC(=O)Nc1cccc(-n2cnnc2S[C@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)c1 40066742 RXEJSJHQEWODSK-VWLOTQADSA-N 456.571 5.559 0 40 JKAB COc1ccc(OCCCOc2ccc(/C=C3/N=C(c4cccc(C)c4)OC3=O)cc2OC)cc1 41108846 NKNGQUQTMKYAMM-JJIBRWJFSA-N 473.525 5.205 0 40 JKAB CCOc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)CCc4ccc(OC)cc4)cc3)cn2)cc1 49421951 OUPCDGUPVDDSKQ-UHFFFAOYSA-N 498.583 5.162 0 40 JKAB C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]12 55398672 JXSVIVRDWWRQRT-XHYDTIMOSA-N 488.709 5.033 0 40 JKAB biogenic,in-vitro O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1cc(I)ccc1Cl 57333555 IAIXRCASZYNOLT-UHFFFAOYSA-N 489.700 5.078 0 40 JKAB Cc1cc(F)ccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 57488000 UGZHXCKVEUPZLF-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1 57489117 AFFMFRRJHSDFOE-UHFFFAOYSA-N 469.657 5.364 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58160808 KMFAXCNWELWSFY-UHFFFAOYSA-N 479.628 5.123 0 40 JKAB CSc1ccc(CN(C(=O)c2ccc(-n3cccn3)nc2)c2ccc3nc(C)[nH]c3c2)cc1 58247243 UHJYOWHOHHAATN-UHFFFAOYSA-N 454.559 5.021 0 40 JKAB Cc1nc(COc2ccccc2/C=C/C(=O)Nc2sc3c(c2C(=O)NC2CC2)CCC3)cs1 62613351 DMBJNXAYJYPULY-FMIVXFBMSA-N 479.627 5.125 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O 67216266 BUMSARNCPITCTA-UHFFFAOYSA-N 491.516 5.205 0 40 JKAB CSc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2cccc(C)n2)c1 67294710 KPMWLIGVYPDTIJ-RWEWTDSWSA-N 480.387 6.105 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1 67689405 NZERFHCNXAFFJE-UHFFFAOYSA-N 479.989 5.146 0 40 JKAB CCOc1ccccc1C(=O)N1CCC(c2nc(NCc3ccccc3)cc(-c3ccsc3)n2)CC1 72341353 JEQZXGWRCCNKFB-UHFFFAOYSA-N 498.652 6.236 0 40 JKAB O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1 73069245 LCVIRAZGMYMNNT-UHFFFAOYSA-N 461.946 5.709 0 40 JKAB in-man O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)c1ccc(Oc2ccccc2)cc1 96398795 CSHADZSCEZBNLJ-CJLVFECKSA-N 462.502 5.084 0 40 JKAB O=C(C1[C@H]2CCCC[C@H]12)N(CCN(Cc1ccccc1)C(=O)C1[C@@H]2CCCC[C@@H]12)Cc1ccccc1 100300099 FPJXCYROJGCBAX-HCOFYKJDSA-N 484.684 5.916 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)[C@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)CC1 100407039 IOIZBKUMHAOUEQ-YTECLPIGSA-N 493.651 5.954 0 40 JKAB CC(C)CC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc(F)c3)CC(O)=C2[C@H]1c1ccccc1 102003832 FPBSWRUUWPEISC-YKGWIAGDSA-N 468.572 7.422 0 40 JKAB O=C(Nc1ccc(OC(F)F)c(Cl)c1)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102444205 NPICVPXSPAOLRH-MUUFFUEKSA-N 457.308 5.121 0 40 JKAB COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C2CC2)c(OC)c1OC 102714022 ADWXBSVEXGQPRI-XMMPIXPASA-N 476.573 5.915 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@H](O)[C@@]2(C)[C@H]3C[C@H]3O[C@]4(CC[C@H](C)CO4)[C@@H](C)[C@@H]32)C1 123313023 MUKOGWNBXRLZHQ-JBENNNRBSA-N 474.682 5.335 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 139045744 FZORJGHVUGJGLU-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222751712 GHPDTYWPIRYGQE-SFHVURJKSA-N 491.495 5.323 0 40 JKAB C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc2c(c1)CCCC2 222906474 JHSAWIICAJDDTA-WRONEBCDSA-N 470.638 5.831 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 222950280 MAJQNGBJUHUZFX-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C)cc2Br)o1 222984755 PLIMKJRPSCCSSU-YADHBBJMSA-N 470.436 6.185 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223026136 PSAWZCNEXIRYCS-NDEPHWFRSA-N 490.669 5.645 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCCC2 223080819 DEVUWBYJQMDJAX-HSZRJFAPSA-N 468.644 5.333 0 40 JKAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 223361590 QTKBKQUSZMQISJ-RDPSFJRHSA-N 474.667 5.166 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1Cc1ccncc1 223373229 BRYIPXFJIFEUFP-UIOOFZCWSA-N 453.615 5.116 0 40 JKAB COc1ccccc1CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)C(C)C 223420069 AUYVBRPGEWVGIO-VWLOTQADSA-N 464.993 5.391 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 223433801 JBRVXSMXJLLABZ-CUBQBAPOSA-N 456.630 5.482 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 223455805 SWUOCRMIKUCQNT-VWLOTQADSA-N 499.051 5.489 0 40 JKAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223501959 HSTVWHKSYDWPTH-HHHXNRCGSA-N 481.011 5.954 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(OC4CCCC4)cc3)cc2)S(C)(=O)=O)c1 223502219 GQAMUQYRWJRALE-UHFFFAOYSA-N 492.641 5.843 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 223808589 CKOVJPAAXRLVHW-AREMUKBSSA-N 465.037 6.150 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 223852578 ZKHVWKDEENNQBK-FQEVSTJZSA-N 469.384 5.235 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(CC)cc1 223888713 OPZBGIPTGVRUPJ-HSZRJFAPSA-N 479.448 5.658 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 223981732 KPTHAWTXGUJEPE-AREMUKBSSA-N 452.639 5.475 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@H](C)C(=O)NC2CCCC2)c1 224039552 GXSDKYVRNXIZIQ-OAQYLSRUSA-N 450.623 5.227 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccc(C)cc1 224125822 PITKSZJLTJULKE-UHFFFAOYSA-N 451.566 6.425 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 224200968 TYWGNGXDYIBCGK-XMMPIXPASA-N 473.082 5.997 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 224210992 UFLRSNGQQRQNSZ-INIZCTEOSA-N 485.452 5.555 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1C 224279415 MBINRCDVHAOSJH-WDYNHAJCSA-N 474.633 6.819 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1 224370833 CZCKLCULIFIKSL-RUZDIDTESA-N 493.445 5.158 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224386062 CXXYTSOIROVUQH-OAQYLSRUSA-N 476.598 5.199 0 40 JKAB COC(=O)c1cc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)ccc1C 224456762 NUFSJKSKSIOGDG-UHFFFAOYSA-N 465.571 5.111 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1-c1cccnc1 224457586 KJRQPTJDHOWFCG-BJKOFHAPSA-N 460.006 5.715 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccccc1Cl 224479089 UYVHQSNPGWXSOW-UHFFFAOYSA-N 484.301 7.242 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224616856 ZKTWMTORTQFTEK-SANMLTNESA-N 450.667 5.805 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 224629947 JAQJWRVJQFMWTC-SANMLTNESA-N 458.602 5.127 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc2ccccc12)[C@H](C)C(=O)NC1CCCCC1 224696116 ZABYMWBZCIZLQQ-JOCHJYFZSA-N 458.602 5.393 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1C 224807518 ZYGYRJLVRXJQTD-SSEXGKCCSA-N 482.668 5.853 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 224808889 ACXHIPYENMGCNP-NRFANRHFSA-N 469.840 5.769 0 40 JKAB Cc1ccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846681 WETJKNLASUTYMQ-AREMUKBSSA-N 497.466 6.009 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 224876577 JHZQJEOHIFNQSP-QFIPXVFZSA-N 479.448 5.569 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1 225171186 IWAPVABFEZTCNX-NRFANRHFSA-N 452.614 5.748 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 225306399 YTHJZMGSTWNESF-HZPDHXFCSA-N 485.452 5.698 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 225309659 DHMONLOLVOOFNV-DLBZAZTESA-N 451.394 5.013 0 40 JKAB Fc1cccc(Cl)c1CSCCNC(=S)Nc1ccc(CSc2ccccc2)cc1 225368183 HAYLHESMJHDTOB-UHFFFAOYSA-N 477.095 6.991 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 225529044 OIQGZGGVMOOFEI-CVDCTZTESA-N 461.071 5.604 0 40 JKAB Cc1cc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c(C)c1 225938511 HVFAXISNCMODPA-UHFFFAOYSA-N 450.604 5.058 0 40 JKAB S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(N2CCCCCC2)cc(N2CCCC2)n1 225970585 RJSNMOKPEUSXNX-UHFFFAOYSA-N 478.710 5.256 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 245380352 XFGCWXJSPYRAAG-QDAZUTFDSA-N 484.765 7.808 0 40 JKAB biogenic,in-vitro CCOc1ccccc1-c1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)[nH]n1 257276517 NUBZEDLDYTWMCN-HSZRJFAPSA-N 460.509 5.171 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC(c4cccc(Cc5ccccc5F)n4)CC3)CCOCC2)c1 257344098 ZVTIFOIPWBTTFN-UHFFFAOYSA-N 472.604 5.574 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccccc3N(C)S(=O)(=O)c3ccccc3)ccc21 408615910 CWXCXEAOCRTTLM-UHFFFAOYSA-N 483.593 5.892 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 408635651 GQFTVUXUOVSMIA-UHFFFAOYSA-N 478.492 5.466 0 40 JKAB CS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1cccc(Cl)c1 408696008 YREQRXCXXLSYPR-UHFFFAOYSA-N 471.022 5.115 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)c1ccc(Cl)cc1 408751113 WPPUNVKVULKGRE-UHFFFAOYSA-N 473.406 6.830 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccccc3OCc3ccc4c(c3)OCO4)S2)cc1 408778337 DUWSZEPDAIZFJN-ZSJKCPIUSA-N 460.555 5.156 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)S2)cc1 408782367 GIIFZSBGFIFSPT-GJFKPFFXSA-N 450.991 6.081 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 408933116 HQMJYKVOISPZEM-NCUBORBFSA-N 463.759 5.373 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 408970503 ANQOXGPMAGAJAA-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(F)cc1F 409013815 VYOFPEOPCXRECB-UHFFFAOYSA-N 499.366 5.144 0 40 JKAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)NC1=S 409082418 SHQVGGVUAJASMF-YVLHZVERSA-N 455.794 5.693 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)o2)cc1 409164247 FMJZHPFPIUEJLD-UHFFFAOYSA-N 452.363 5.810 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCc1cccc2ccccc12 409194424 BRJSRKOFIIGNHD-UHFFFAOYSA-N 452.381 7.736 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O)Nc1ccc(F)c(Cl)c1 409222283 CARFOIHCZFCORS-CHHVJCJISA-N 458.820 5.173 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O 409229619 RXWQIQORSQKVDB-BUVRLJJBSA-N 489.959 5.013 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409231368 CLSGZDAPLDDBMU-YDZHTSKRSA-N 494.950 5.858 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1 409347422 PVFFSJRDKHTHRD-CPEHUTGBSA-N 452.576 5.662 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409355999 DUWPCGCKMKSJNT-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1Cl 409358855 HFIYZFXYUCUVQT-UHFFFAOYSA-N 450.992 5.255 0 40 JKAB Cc1ccc(C(=O)CN(CCCC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1 585090053 KBJKOPUKAAOBHF-UHFFFAOYSA-N 457.526 5.294 0 40 JKAB C[C@@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCC(=O)O)CCc3ccccc3)ccc2O1 585266496 DQNDCKWWGUTEGM-MUUNZHRXSA-N 495.978 5.575 0 40 JKAB COCc1ccccc1CNC(=O)c1ccc2c(c1)CN(C(C)C)CCCCCCCN2C(C)=O 643577115 FZRBUJROYLOYFW-UHFFFAOYSA-N 479.665 5.290 0 40 JKAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3ccc(Cl)cc3)Cc3ccccc31)N2CC1CC1 643577267 CUFPIFDKNCHTKG-SXOMAYOGSA-N 494.079 5.301 0 40 JKAB CCCN1CCCCCCN(C(=O)c2ccc(OC)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582431 ZKXZMZKZQYNNLV-IAPPQJPRSA-N 492.660 5.954 0 40 JKAB CCCCC/C=C/C/C=C\C[C](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 1560411699 XBEUNRNWUDCABS-UQPYKWENSA-N 490.705 6.597 0 40 JKAB CC[C@@H]1CN(O)[C@H]2C[C@H]1C[C@@H]1c3cc(OC)c(OC)cc3CCN1CCc1cc(OC)c(OC)cc12 1772591201 LGWDUISBZIBHDP-HAFLYIAKSA-N 496.648 5.045 0 40 JKAB Cn1cc(-c2cccc3[nH]c4c(c23)C[C@H](NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC4)cn1 1776028937 RTILPKXOEYEQSE-CQSZACIVSA-N 487.913 5.920 0 40 JKAB O=C(c1ccc(Br)cc1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2)cs1 932790 LDODYWGQUODGRS-GOSISDBHSA-N 477.811 6.052 0 40 JKAB CCOc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(Br)cc23)c2ccccc12 1073104 GWUNVWOVTXUGSL-UHFFFAOYSA-N 487.419 5.312 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3ncn(CC(=O)Nc4cc(Cl)ccc4Cl)c(=O)c23)C1 1787538 TXYLCLPJATZVGC-LBPRGKRZSA-N 464.418 5.555 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1840209 VCGQDXCMFOYUSZ-NSCUHMNNSA-N 458.185 6.692 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(C)c(Cl)c4)c3)nc2c1 1863256 DOQTUYPJAVPQKT-CQSZACIVSA-N 453.369 7.876 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CC[C@]4(O)CCCC[C@@H]4[C@H]3CCCC)ccc12 2118212 HQHYUDWSTNBWEV-NDDXJGTKSA-N 483.649 5.535 0 40 JKAB biogenic CC[C@]1(C)Cc2c(sc3nc(SCC(=O)Nc4cccc5ccccc45)nc(N)c23)CO1 2240365 PLIAIFSSCZJUEJ-XMMPIXPASA-N 464.616 5.399 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(Cl)cc1 2249583 DJTUMCXPEJYRTG-DHIUTWEWSA-N 476.964 6.352 0 40 JKAB COc1ccc(/C=C/C(=O)N2c3cc(C)ccc3[C@](C)(c3ccccc3)CC2(C)C)cc1OC 2298738 JJAVOYMRVQXWBJ-OQDGBJHPSA-N 455.598 6.547 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2ccccc2Br)cc1 2413773 NFSKMGBNAHCROL-UHFFFAOYSA-N 493.401 6.084 0 40 JKAB Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2cccnc2)n1-c1ccccc1C(C)C 2622443 XXTDYYHWMWGMFZ-UHFFFAOYSA-N 485.657 6.581 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cc(Cl)ccc2O3)c1C 2688009 PWQCLZLWWXGDPY-UHFFFAOYSA-N 488.012 6.841 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cccc4C)n2)Cc2cc(C)ccc2O3)cc1 2691165 AMJPKXOJURODAC-UHFFFAOYSA-N 481.621 6.805 0 40 JKAB CCc1ccc(-c2nnc3c4cc(OC)c(OC)cc4n(Cc4cccc(OC)c4)cc2-3)cc1 2691377 RAZMQLJGKDWGAB-UHFFFAOYSA-N 453.542 5.840 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)sc2c1CC[C@H](C)C2 2752708 AHALJJLXCDYZQS-ZFWWWQNUSA-N 450.000 5.808 0 40 JKAB CCn1nccc1CN(C)C(=O)c1cc2nc(-c3ccc(C(C)C)cc3)cc(C(F)(F)F)n2n1 2794194 PTJYBTYPCFXDKZ-UHFFFAOYSA-N 470.499 5.027 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C)c4C)c3N2)cc1OC 3012541 FUCVTFODCIHGFF-GHTZIAJQSA-N 474.483 5.430 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3107790 DNOBWMPSBWDKSV-VIFPVBQESA-N 461.387 5.080 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 3212141 YAIBTLKICPXWNA-UHFFFAOYSA-N 456.392 5.037 0 40 JKAB O=C(CSc1ccc2ccccc2c1Br)OCC(=O)c1cc2ccccc2o1 3226414 QEPHRLZHLNEDOZ-UHFFFAOYSA-N 455.329 5.867 0 40 JKAB COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccccc1Cl 3251651 UJAYKUWPFVWKLX-UHFFFAOYSA-N 494.016 5.799 0 40 JKAB CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 3254737 FKTXFPWFLXLXRG-UHFFFAOYSA-N 457.530 5.246 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCC1)Nc1cccc(Br)c1 3302900 JJCOSRDHDDSYLV-UHFFFAOYSA-N 475.387 5.693 0 40 JKAB Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3ccc(Br)cc3)ccc2o1 3770749 HRRAJIYMUFCBPU-UHFFFAOYSA-N 466.360 5.693 0 40 JKAB Nc1c(C(=O)Nc2cccc(Cl)c2)sc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c12 6474382 WCFPGGGBUGJLQC-UHFFFAOYSA-N 490.415 7.772 0 40 JKAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccccc2)cc1 6500752 TYRNKQWMTLZMCY-RUZDIDTESA-N 487.625 5.049 0 40 JKAB CN1C(=O)C(c2cn(C)c3ccccc23)(c2cn(C)c3ccccc23)c2cc(Br)ccc21 8398438 ODDSURGIULLRKQ-UHFFFAOYSA-N 484.397 5.743 0 40 JKAB CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(-c3cn4ccccc4n3)c2)c(C(C)(C)CC)c1 8439636 OQKKXXQNOTZTKT-UHFFFAOYSA-N 483.656 7.394 0 40 JKAB C[C@H]1CC[C@H]2[C@H](CC[C@H](C)N2C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)C1 8444846 OYOKCOXTBXCBKO-IBOUEWTGSA-N 482.550 5.943 0 40 JKAB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(C)cc2)nc(-c2ccncc2)n1 8623002 BTMPYSWJFQFJEX-NXCFDTQHSA-N 483.660 5.358 0 40 JKAB biogenic,in-vitro C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 8683951 WIYMEZOAEKRJOL-GOSISDBHSA-N 474.586 5.045 0 40 JKAB aggregator O=C(O)CCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 8686192 FAMKTXRFSGOAAK-JOCHJYFZSA-N 470.554 5.143 0 40 JKAB CSc1nnc(CCCNC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)n1C1CCCC1 8746030 ONZVVGANIVFKDB-UHFFFAOYSA-N 479.433 6.045 0 40 JKAB CCOc1ccc(NCCC(=O)c2ccc(C(=O)CCNc3ccc(OCC)cc3)cc2)cc1 8783572 MHJSSNSPOKHYNX-UHFFFAOYSA-N 460.574 5.854 0 40 JKAB CCCCN(CCCC)c1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 8789093 RDKVKKONQZALTC-QHCPKHFHSA-N 496.648 5.270 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1F)c1ccc(F)cc1 8810856 SJECBOZXSTWHTE-UHFFFAOYSA-N 490.837 5.690 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 8832229 HXJWSZSPCQVXQK-ACCUITESSA-N 472.907 6.433 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1 8900012 XDEOGRKZOAEICS-DTQAZKPQSA-N 490.946 8.213 0 40 JKAB CC(C)(C)[C@H]1CCc2c(nc3sc(C(=O)c4ccc(F)cc4)c(N)c3c2-c2cccs2)C1 8934626 QOTKOAORRKPRKS-HNNXBMFYSA-N 464.631 7.128 0 40 JKAB COc1cccc(-n2c(/C=C/c3cccc(C)c3)nc3ccc(I)cc3c2=O)c1 9018994 JKXOQZNIVSGPDD-FMIVXFBMSA-N 494.332 5.478 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)cc1 9194711 REWOZWBEUWMWSN-UHFFFAOYSA-N 481.504 6.038 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cccs1)Nc1ccccc1-c1ccccc1 9317335 DPQOAAIQDZVXRK-UHFFFAOYSA-N 462.596 5.245 0 40 JKAB C[C@H](c1nnc(SCc2nnc(-c3ccco3)o2)n1-c1ccc(Cl)cc1)N1CCCCC1 9349385 FNYYENAPSWMDFJ-OAHLLOKOSA-N 470.986 5.403 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2[C@@H](C)c2ccccc2)c1 9355586 GWEQRLFZIVRXIT-WENCNXQZSA-N 458.561 7.150 0 40 JKAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)Nc1ccccc1-c1ccccc1 9365087 HJHFTVVKIPAXJI-INIZCTEOSA-N 465.962 6.088 0 40 JKAB Cc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cc(Br)cc23)cc1 9371769 KTHHQXDMMFRKNN-UHFFFAOYSA-N 465.778 7.187 0 40 JKAB CCOc1ccccc1-n1nnnc1SCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 9386679 MQIZWGDVNJAKSP-QHCPKHFHSA-N 464.522 5.100 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1OCC 9408965 GHXHKYNJEXWYNF-UZTOHYMASA-N 491.588 5.084 0 40 JKAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(F)cc(F)cc3s2)cc1 9417001 ZERYBICRAGWOEN-UHFFFAOYSA-N 487.553 5.038 0 40 JKAB Cc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccccc2Br)c(C)c1 9424285 WGAWIPYRQWNXMM-UHFFFAOYSA-N 475.386 6.063 0 40 JKAB CCCN(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1 9467720 BQRSRUORSLBSBR-UHFFFAOYSA-N 469.312 5.052 0 40 JKAB O=C(CCC(=O)c1cccs1)OCc1ccc(COC(=O)CCC(=O)c2cccs2)cc1 9579945 WOMCLBRQYKQSPG-UHFFFAOYSA-N 470.568 5.222 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nccn2C)cc1 9580098 XJCWCMLMBHCNCG-DEOSSOPVSA-N 456.571 5.052 0 40 JKAB CC[C@@]1(C)N=C(SCC(=O)Nc2cc(Cl)cc(Cl)c2)C(c2ccc(Br)cc2)=N1 9614945 UXLKMEMJVNXRFM-HXUWFJFHSA-N 499.261 6.455 0 40 JKAB Clc1ccc(-c2noc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@@H]3CCCO3)n2)cc1 9789969 AGWIFHXGRIWLDV-SFHVURJKSA-N 488.400 5.773 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 9973103 OIFJLICYMQHUOA-RBISFHTESA-N 490.556 5.362 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1nnc(-c2ccc(F)cc2)o1 10109578 SMWSGJZVZWISEP-HNNXBMFYSA-N 469.611 6.478 0 40 JKAB O=C(c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 11692851 BKHVCYWSAVRDQA-UONOGXRCSA-N 462.855 5.040 0 40 JKAB CC[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1nnc(-c2ccc(OC)cc2OC)s1 11852413 YJMYMSOZFSYIRN-MRXNPFEDSA-N 472.617 5.341 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2cc3oc(=O)cc(CC)c3cc2Cl)sc2c1CCCC2 11866690 DXTRLMMTOUFRBG-UHFFFAOYSA-N 489.977 5.143 0 40 JKAB COc1ccccc1Cn1c([C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)nc2ccccc21 12062087 KDCSBIRWHZEKLF-SFHVURJKSA-N 461.949 5.276 0 40 JKAB CCCCCCOc1ccc(C(=O)NC(=S)NCc2cccs2)cc1Br 12137544 WOKZRQYLNCGQKW-UHFFFAOYSA-N 455.443 5.274 0 40 JKAB Cc1sc(NC(=O)c2ccc(Br)cc2)c(C(=O)c2ccc(Br)cc2)c1C 12484675 NNEZNRPRETXWNT-UHFFFAOYSA-N 493.220 6.373 0 40 JKAB CCCCCCn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12 12635889 WSEOUXGMBMIOAO-UHFFFAOYSA-N 462.575 5.710 0 40 JKAB COc1ccccc1NC(=O)Nc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2s1 12640748 JFAQWLXYMWSLBQ-UHFFFAOYSA-N 450.467 6.091 0 40 JKAB CC(=O)Nc1cccc([C@H](C)N(CC(=O)N[C@H](C)c2cc3ccccc3o2)Cc2ccccc2)c1 12694543 WWEQMKHAIVLBEG-RTWAWAEBSA-N 469.585 5.832 0 40 JKAB c1ccc(-c2csc3nc(CN4CCCCC4)nc(Sc4nnc5ccccn45)c23)cc1 12872175 XLESRCVIBWKGRV-UHFFFAOYSA-N 458.616 5.538 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)nc2Sc2cccc(C(F)(F)F)c2)cc1 12955033 OXSOQMQMUYFIQL-UHFFFAOYSA-N 486.540 6.455 0 40 JKAB CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1 13096151 JXQQQHFTAKLJSM-UHFFFAOYSA-N 497.639 6.242 0 40 JKAB Cc1cc(C)c(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)cc1C 13098721 CAEVTHKKUQXKDX-UHFFFAOYSA-N 485.989 5.130 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)n2)cc1OC 13116020 FXMQYCCWPOMWLU-UHFFFAOYSA-N 498.008 6.073 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3nc(C)c(Cl)cc3Cl)nc3ccccc32)cc1 13120317 MXEWDQBILRPAOL-UHFFFAOYSA-N 473.385 5.775 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C)oc1ccccc12 13141916 XPOCCYCPSRENGX-SANMLTNESA-N 472.585 6.285 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)NCCc3c[nH]c4ccccc34)[C@@H]2c2cccs2)cc1 13149865 KENNHZGGBZEVEL-ATIYNZHBSA-N 457.599 5.381 0 40 JKAB Cc1ccc(-c2nnc([C@@H](C)Sc3nnc(-c4ccccc4Cl)n3C3CCCC3)o2)cc1 13163523 AIQCYGVLIGJJFA-MRXNPFEDSA-N 466.010 6.925 0 40 JKAB CCCCc1nc2cc(NC(=O)CCC(=O)OCC)c(C)nc2n1Cc1cccc(Cl)c1 13502027 HAAHERCWSPHASY-UHFFFAOYSA-N 456.974 5.066 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)c1ccccn1 13502153 KVDPCODSVIPICL-HHHXNRCGSA-N 455.602 5.265 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccccc2C(F)(F)F)cc1Cl 13609589 AAKDCTJAFRMZLY-UHFFFAOYSA-N 472.850 6.109 0 40 JKAB O=C(Nc1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CCC[C@@H]21)c1cc(F)c(F)cc1Cl 13838868 QYHFVNQQKSHJPJ-CKNGIIGNSA-N 473.350 7.574 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)Nc1ccc(Oc2ccccc2)cc1 13839046 DWERIZJQCSJFQY-LJAQVGFWSA-N 473.532 6.144 0 40 JKAB CCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1 13936301 CUZXXINKNBTUPL-UHFFFAOYSA-N 453.633 5.784 0 40 JKAB Cn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1-c1ccccc1 14067418 IDSZMSVVTKCIMG-UHFFFAOYSA-N 486.420 5.099 0 40 JKAB COc1ccc([C@@H](NC(=O)CN[C@H](C)c2ccccc2Br)c2ccccc2)cc1 14138667 RICLYWOPPCNCEX-OSPHWJPCSA-N 453.380 5.014 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 14166463 HQAZNYRKBCLSAP-QHCPKHFHSA-N 467.388 5.476 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1 14269322 BDHLQTITLXHMPK-SDNWHVSQSA-N 471.538 5.220 0 40 JKAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14272468 JILSPRRZKNIJTG-UHFFFAOYSA-N 465.361 7.782 0 40 JKAB Cc1occc1-c1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1Cc1ccccc1 15544045 QTNXYJMOKFHBBM-UHFFFAOYSA-N 463.950 5.891 0 40 JKAB COc1cccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccc(C)cc2)c1 15860673 YNWHFCCKVIECRI-UHFFFAOYSA-N 491.613 6.629 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OCc1ccccc1 15947066 HVIPCSKWCZXTMF-RUZDIDTESA-N 477.630 5.921 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)NC(=S)Nc1nc2ccc(Cl)cc2s1 16401272 GTHPYUPIMHHBSP-UHFFFAOYSA-N 460.024 5.889 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccccc4C)c3)nc2c1 16611022 YCDZOQWRBUUXMO-KRWDZBQOSA-N 473.598 6.209 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c([C@@H](O)c2ccccc2)nc2ccccc21)[C@@H](C)COC 16776808 JTMGAQXFWYWKDQ-KMRXNPHXSA-N 471.601 5.057 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2c(-c3ccccc3)csc2c(=O)n1C 16845042 PCDKTIWJAJFISH-UHFFFAOYSA-N 455.992 5.355 0 40 JKAB CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 17992839 WYSNQLAPGDPWBR-VJGNERBWSA-N 486.568 5.234 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 19856604 IJCMZJVCKMRMKL-UHFFFAOYSA-N 454.567 5.311 0 40 JKAB CN(c1ccccc1C(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 19856897 UMSVRIHLEROCMS-UHFFFAOYSA-N 472.566 5.343 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1-c1ccc(CO)o1 20139961 PRCJWRBUQZZJOA-UHFFFAOYSA-N 458.297 6.267 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 20235260 PUYUNBNSOPRAAC-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB CCN(c1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1ccc(SC)cc1 20455073 WYSTUAOZPFJZFR-VWLOTQADSA-N 480.655 5.431 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c(Cl)c1 20460921 CFBYDYDFFQZLCB-VWLOTQADSA-N 495.000 5.543 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 20490911 PRQBMWDCXLIRBN-RPWUZVMVSA-N 486.572 5.312 0 40 JKAB CC(C)c1n[nH]c(S[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)n1 21158687 BHQXQZVSYPDOSC-MRXNPFEDSA-N 454.905 6.072 0 40 JKAB CCCOc1c(Br)cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc1OC 21600952 KBIBQDLPDODCHQ-LJQANCHMSA-N 492.801 5.153 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](CC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 22430674 QBXMRAIURVKATM-DEOSSOPVSA-N 450.604 5.020 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccccc2OC)cc1 22564828 ARICFIIJZIZKNB-UHFFFAOYSA-N 458.341 6.026 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccc(C)cc2C)cc1 22743684 JBAHDJPPMVSHHI-UHFFFAOYSA-N 486.395 6.399 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1C(=O)N1CCCCC1 26116675 KRPYQUYAIDJWIA-UHFFFAOYSA-N 466.628 5.502 0 40 JKAB CCCCC1=N[C@H]2Sc3c(SCc4ccc(Cl)cc4Cl)ncnc3[C@@H]2C2=C1CCC2 26464357 AVXDPLOFTBECEZ-UGKGYDQZSA-N 476.498 7.716 0 40 JKAB CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)nc1C 27460111 SUIZRFZUYMFVBM-SFHVURJKSA-N 485.348 5.817 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc3c(=O)ccoc3c2)cc1 27994336 YTMSLBCHJYEQKM-UHFFFAOYSA-N 453.450 5.096 0 40 JKAB C[C@H]1Cc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2N1C(=O)c1ccccc1 28206969 NDXITPKMBPMQAB-HNNXBMFYSA-N 460.477 5.098 0 40 JKAB Cc1ccc2nc(NC(=O)COc3ccc(Cl)cc3/C=C3\SC(=S)N=C3O)sc2c1 32597950 DAUKODNGVWEGGP-PXNMLYILSA-N 476.004 5.605 0 40 JKAB CCOc1ccc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Sc2ccccc2)cc1 32622487 QUUHBDCCJSTKFT-UHFFFAOYSA-N 487.650 6.880 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2-c2ccccc2)c1 32686701 GTGMNYBECXPPKZ-UHFFFAOYSA-N 479.403 5.736 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccccc2OCc2cccc(Br)c2)c1 32707954 FNJAEKJDOWCIIT-UHFFFAOYSA-N 482.330 5.026 0 40 JKAB CC(C)C(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccccc1F 32709506 KMPLDPBQZIRUJA-XMMPIXPASA-N 487.962 6.321 0 40 JKAB COc1c(Cl)cc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1OCc1ccccc1 33497462 GMGLNVXRAJTMRZ-UHFFFAOYSA-N 489.749 5.730 0 40 JKAB O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 33738953 GUJDOFJNLBEXFH-UXBLZVDNSA-N 481.291 6.327 0 40 JKAB CC(=O)N1CCc2c(sc3nc(SCc4ccc(Cl)cc4)n(-c4ccccc4C)c(=O)c23)C1 35432100 QMNZLWZOHVRUNE-UHFFFAOYSA-N 496.057 5.606 0 40 JKAB Clc1ccc([C@@H](c2ccccc2)N2CCN(c3ncnc4c3cnn4Cc3ccccc3)CC2)cc1 36729318 LRQVVOIYJXKCHO-HHHXNRCGSA-N 495.030 5.440 0 40 JKAB COc1ccccc1[C@@H](CNC(=O)c1[nH]c2ccc(Br)cc2c1Cl)N1CCCC1 40144913 LBNVVEABOXNDSI-GOSISDBHSA-N 476.802 5.159 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)c3)oc2cc1C 40717308 QMPFDTOOSDSXPO-UHFFFAOYSA-N 473.598 6.334 0 40 JKAB CC[C@@H](C)c1ccc(OCCOc2ccc(Cl)cc2/C=C2\N=C(c3ccccc3)OC2=O)cc1 41082778 YZVHJIYBOXNLKS-ZZMKYJANSA-N 475.972 6.656 0 40 JKAB Cc1cc(NC(=O)CSc2ncc(-c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)no1 44086111 MAXFQNRXJIZHSU-UHFFFAOYSA-N 459.358 5.873 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2cccc(Cl)c2)cc1 44792852 PZHUFOWZIXBWHL-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccccc1 44884726 XUWQAPXDFPWUHN-VWLOTQADSA-N 468.594 5.309 0 40 JKAB CCc1ccc(Cn2c(SCc3ccc(F)cc3)nc3c(sc4ncccc43)c2=O)cc1 45923927 KPYFGGWVJVLDKW-UHFFFAOYSA-N 461.587 6.048 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)c(C)c1 57486270 IAYQUPHVXNHADW-UHFFFAOYSA-N 469.610 5.703 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2ccccc2Cl)nc2ccsc2c1=O 57488746 YUDQNXLWAOCVNS-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB O=C(OCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1cccc2ccccc12 59488051 BEOSSYRYKUPOPK-UHFFFAOYSA-N 470.550 5.042 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2ncc(-c3cccc(Br)c3)o2)c(C)c1 64704513 FASLWSAGJPZNCM-UHFFFAOYSA-N 474.424 5.990 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)cc1Cl 67216443 RNWSOKGXNMODJB-UHFFFAOYSA-N 492.409 5.493 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)cc1 67689442 UIMBTAOAWPYIFO-UHFFFAOYSA-N 492.044 6.172 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1cc(F)ccc1Cl 67689547 MHXBFSJVTSHRMO-UHFFFAOYSA-N 473.982 5.224 0 40 JKAB CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 70680941 DOAJFZJEGHSYOI-GSMCXXRNSA-N 476.742 5.712 0 40 JKAB biogenic COc1ccccc1[C@@H]1CC(=O)Oc2cc3c(c(O)c21)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3 79188408 MYNUBSUOSNTHMV-CIVCUZECSA-N 478.541 5.324 0 40 JKAB CCCCCCN1N=C(C)[C@H](C(c2ccc(O)cc2)[C@@H]2C(=O)N(CCCCCC)N=C2C)C1=O 100570000 WGRPQWDPSDPYEV-DNQXCXABSA-N 468.642 5.305 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@H](C)[C@@H]4C[C@H]5CC[C@H]4C5)cc3n2)s1 102649198 FMEAUWKTIKVAJF-HOSILWTGSA-N 462.541 5.594 0 40 JKAB CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102735742 ILOGOOOAUQKWMJ-DNVJHFABSA-N 477.358 5.063 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)c(C)c1 102752177 HBQJJBSTVTVRNC-DNVJHFABSA-N 477.358 5.117 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccc3ccccc3c2)cc1OCC 107951090 ZOQVWIUYKOJGLI-UHFFFAOYSA-N 475.326 5.884 0 40 JKAB C[C@H](OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 110533147 FXGYCEHJUKBNQH-NSBVLCQTSA-N 488.600 6.231 0 40 JKAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COc1ccc2c(=O)c(-c3ccc(F)cc3)c(C(F)(F)F)oc2c1 110559188 KPJQEKAOTMIVQN-QEEYODRMSA-N 491.481 5.938 0 40 JKAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1C 138860716 GWSNUFQFRHVOTI-UHFFFAOYSA-N 495.801 5.264 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 222458175 QVKOZNYCVKEGED-FQEVSTJZSA-N 451.394 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 222618947 UTJYNOQZSHUCLH-FDDCHVKYSA-N 495.516 5.991 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(F)cc4Br)o3)N21 222714908 LQRRRUOEDFSSKU-SZFUDVHCSA-N 472.383 6.223 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc2Cl)cc1C 222934969 SQHLPUCZGZHPJI-IBGZPJMESA-N 497.060 6.127 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 223073562 IFTHAQSHKGNUCM-NHCUHLMSSA-N 490.398 5.252 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223305294 RLGVYEMDLPKADJ-VWLOTQADSA-N 499.438 5.457 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223306144 GYJSRCPCOCPWKQ-VWLOTQADSA-N 499.655 5.611 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 223359239 BQQFDZOXSCIFTK-GDLZYMKVSA-N 499.054 6.202 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)ccc2Cl)c(C)c1 223428566 IWAFDYQZKGVCBE-HXUWFJFHSA-N 485.049 6.174 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 223492798 BJDPAHTVSDCJCR-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 223596142 BOZVAKRBIVZNOU-HXUWFJFHSA-N 495.845 5.205 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223647182 QTRLBVUJLNRYEE-SANMLTNESA-N 499.655 5.612 0 40 JKAB CC(C)(C)c1ccccc1OCCNC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 223717544 AMNBDYSFQFFHNO-UHFFFAOYSA-N 463.449 5.698 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 223808721 VNNXPVHIQSCTLX-QHCPKHFHSA-N 461.071 5.605 0 40 JKAB CC[C@@H](C(=O)Nc1ccc2c(c1)oc1ccccc12)N(c1cccc(Cl)c1)S(C)(=O)=O 224301561 JTKRZXRLMVSSEW-FQEVSTJZSA-N 456.951 5.423 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1cccc2ccccc12 224303408 QDVMFADVTCRJQZ-UHFFFAOYSA-N 489.571 7.259 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 224505761 QRBBOBNWIADPFJ-QFIPXVFZSA-N 473.400 5.469 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)cc1 224521130 JXMPUNIFVYXPPQ-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2sccc2C)cc1 224658296 KPJBJFCEZBHDNO-ZEQRLZLVSA-N 457.624 6.729 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)cc1 224677737 JLVJGBUPZBLUEQ-SVBPBHIXSA-N 468.626 6.742 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1 224784667 ZZTJXRNQCRYLEN-UHFFFAOYSA-N 480.630 5.419 0 40 JKAB COc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224848789 BTCUWSCHVAJRNV-QGZVFWFLSA-N 493.431 5.247 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)ccc1F 224912851 MPBKDPMJMIDNNC-RPBOFIJWSA-N 487.556 5.973 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225149206 GCGGVQQPFXIZOS-FQEVSTJZSA-N 485.068 5.883 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21 225166366 HOPMFSARLFHEQY-UHFFFAOYSA-N 478.445 5.801 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 225187033 XPKRYAUEWQPDLP-RUZDIDTESA-N 485.068 6.099 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 225279476 ONODTTPZCYRNFI-IAGOWNOFSA-N 451.394 5.013 0 40 JKAB Cc1ccc(Cn2c(SCc3nc(-c4ccccc4Cl)no3)nc3ccccc3c2=O)cc1 225537797 AUOJCTKSUGEFEG-UHFFFAOYSA-N 474.973 5.749 0 40 JKAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225590083 QIUYOFYZLJPAOQ-UHFFFAOYSA-N 477.367 5.053 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 225606075 SAPQBKMDNDGGFO-HXUWFJFHSA-N 450.604 5.015 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C1CCCC1 225683672 AEMUIPHCZBZSCB-UIOOFZCWSA-N 473.646 5.308 0 40 JKAB C[C@@H]1CCCN(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)C1 225737363 UOTSYXJDPNBUDV-HXUWFJFHSA-N 451.680 5.624 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)ccc1O[C@@H](C)CC 225779988 PIUFBJASTUUURL-INIZCTEOSA-N 494.415 6.034 0 40 JKAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2N1CC(C)C 225868183 BKVKRYCJCLJZFN-UHFFFAOYSA-N 498.004 5.968 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 248248523 HWVAWHHNNDOXDU-NOCLCXSZSA-N 470.782 8.986 0 40 JKAB C[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)c(CN(C)CCc3ccccc3)cc1OC2(C)C 257338122 YVYWWBFVDMPKJO-LAJKQIPCSA-N 485.668 6.967 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC(=O)[C@@]32O)C1 257348568 HBBIEMCOJSVLBY-BQYYNRENSA-N 474.726 6.579 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2cccc(C(F)(F)F)c2)cc1 260796468 ZKGGDFSPCOBKBM-IBGZPJMESA-N 490.547 5.129 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1NC(=O)c1ccc(Cl)cc1 408554548 BWVDMVUULPTMPH-UHFFFAOYSA-N 472.994 5.717 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408581525 XPNFHBGRLXEKQN-XMMPIXPASA-N 471.409 6.062 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1Cl 408586117 AHOGNBSWYJHBFB-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB CCc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)cc1 408639111 FHBKWHUYZMDHFF-OAQYLSRUSA-N 456.586 6.330 0 40 JKAB O=C(O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)ccc1Cl 408651170 GQYOAZPCDIADJK-JSZXIJHASA-N 498.749 5.136 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408654121 JUTNVYMPBSTZMV-SKGAXEKPSA-N 468.767 5.746 0 40 JKAB Cc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)c1 408659140 MATRQOLETPJBAT-QFIPXVFZSA-N 486.568 5.247 0 40 JKAB O=C(COC(=O)CCC(=O)Nc1cccc2ccccc12)Nc1cc(C(F)(F)F)ccc1Cl 408663309 NGOIXEVMJQCQEN-UHFFFAOYSA-N 478.854 5.413 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Cl 408668388 KYGWQIYHHYHIRL-UHFFFAOYSA-N 491.293 5.611 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 408674921 DZSSXRNBQBUGHV-UHFFFAOYSA-N 460.814 6.239 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C 408678719 UVPMQDPQVOQJDM-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2C(C)(C)C)cc1 408682351 XPMJBTSYPKKXEE-UHFFFAOYSA-N 482.602 5.119 0 40 JKAB Cc1cccc(-n2nc(C(=O)NC3CCCCC3)nc2-c2ccc(Br)cc2)c1C 408692748 UHXKYLUYHVENMQ-UHFFFAOYSA-N 453.384 5.376 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2cccc(C)c2)c1 408693693 BXSBZQRBVRCEBI-UHFFFAOYSA-N 460.537 6.596 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(C)c(Cl)c3)n2)c1 408696921 GGMQPQZAKGPRIR-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB O=C(Nc1ccccc1Cl)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1 408698982 QPBIZVIFTAUKJC-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB CSc1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408704308 LPOVCFPEDUDDFU-XMMPIXPASA-N 469.031 6.088 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)ccc1OCc1c(C)cc(C)cc1C 408735293 PVUWARXEGBYJGS-UHFFFAOYSA-N 460.599 6.456 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)cc3s2)cc1C 408749406 GOYTXEZIULPSID-OALUTQOASA-N 497.642 5.473 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2c(Cl)cccc2Cl)cc1 409007842 ZPGNFJRTTPQSLK-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n(-c3ccc(CC)cc3)c(=O)c2c1C 409115462 JFCJQYCRPPOSJL-ROUUACIJSA-N 497.730 6.152 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1OC 409140083 HRYVITBBOXQDLW-QGZVFWFLSA-N 484.799 5.317 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CCC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 409182074 IGUPKQZZDGZXIX-UHFFFAOYSA-N 493.943 5.321 0 40 JKAB COc1cccc(C2=N/C(=C\c3cc(Br)ccc3OC(=O)c3ccccc3)C(=O)O2)c1 409194551 MYLJEOJWPZHQGN-ZHZULCJRSA-N 478.298 5.021 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCC(=O)Nc1ccccc1 409257321 QBNKKQRFROBFGZ-UHFFFAOYSA-N 489.797 6.131 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409260368 PJQVACIOTLJKTD-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)cc1Cl 409267502 WEYOFALXRDEBCG-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 409354569 IEHVBHMDWVYJKU-STZFKDTASA-N 465.914 5.809 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 409367086 DSWNSBPSJNUSMM-UHFFFAOYSA-N 464.631 5.101 0 40 JKAB COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N1CCCC[C@H]1c1cccnc1 583652779 LLLYVIIIYXYFRR-VWLOTQADSA-N 468.553 5.550 0 40 JKAB biogenic CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)n1 585263440 MGTDCWORLNXLGF-UHFFFAOYSA-N 474.988 6.725 0 40 JKAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCC(=O)O)Cc3cccc(F)c3)ccc2O1 585267779 QZRRNJRAHGLIPH-HHHXNRCGSA-N 499.941 5.672 0 40 JKAB Cc1ccc(CN(CCC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(C(C)(C)C)cc2)O3)cc1 585268011 UFWJAMFQKMFTBY-JGCGQSQUSA-N 499.651 6.346 0 40 JKAB CC(C)N(CCOc1ccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)cc1)C(C)C 585274493 YZUZYXIUPZMQHI-MUUNZHRXSA-N 472.645 5.119 0 40 JKAB COc1cccc(CNC(=O)c2ccc3c(c2)CN(C(C)C)CCCCCCCN3C(C)=O)c1 643578715 NYEMZMPPIRAJEY-UHFFFAOYSA-N 465.638 5.153 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CC2)Cc2ccccc2CN(Cc2ccccc2)C3=O)c(C)c1 1565550493 BUPDFTBBOQBXMV-UHFFFAOYSA-N 452.598 5.311 0 40 JKAB CC[C@H](C)[C@@H]1OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)CC(C)=C[C@H](C)[C@@H](O)C(C)=C[C@@H]1C 1772591933 VFPHWJWFSBZGGT-LGAUQIGGSA-N 469.666 5.237 0 40 JKAB C[C@H](CCC(=O)Nc1ccccc1)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 1889041889 PDSXWZASFPIWEW-ONOZPYEGSA-N 483.693 5.003 0 40 JKAB O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3cc(C(=O)O)cc(C(=O)O)c3)c2)cc1 1988182086 SFQRRWVFWPTCJU-UHFFFAOYSA-N 482.444 5.480 0 40 JKAB O=C(N1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1)C1(c2ccccc2)CCOCC1 2037846164 SHAFRUMSFNIEJK-UHFFFAOYSA-N 461.993 5.251 0 40 JKAB CCCCOc1ccc2c(c1)[C@H]1O[C@@H](CCc3ccc(F)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 2037872915 YQXNHVLTLXWSDO-KELBGUDLSA-N 456.554 5.955 0 40 JKAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2cccc(OCCn3ccnc3C)c2)CC1 2037931683 NVYBMRNNYFLMGC-NDEPHWFRSA-N 463.622 5.029 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2c3ccccc3Sc3ccccc32)c1 707333 QOLQVBLBYFMDTL-UHFFFAOYSA-N 473.019 5.814 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1 786289 UZILXJLQQIFSBK-UHFFFAOYSA-N 464.978 5.251 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1cc(Cl)ccc1Cl 813006 QDONKGDVWMHXPN-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB C[C@H](NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)c1ccccc1 825708 AAMPBRZHIILVOR-QFIPXVFZSA-N 470.594 5.573 0 40 JKAB O=C(CSc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1)N1CCCCC1 916447 JCTKHGISJFZDLB-UHFFFAOYSA-N 472.614 5.163 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1CCc1ccccc1 923652 QDYORQSASUQUKH-FQEVSTJZSA-N 457.603 5.319 0 40 JKAB Cc1sc(NC2CCCCC2)nc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 1354421 QXRDWLXUPLQDBO-UHFFFAOYSA-N 453.633 5.615 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CCCc5ccccc54)n12)CCCC3 1376496 WKQFYLVIKHFBBE-UHFFFAOYSA-N 477.659 5.413 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)N1CCN(C(=O)Nc2cc(Cl)ccc2Cl)CC1 1668489 QEKJMRLLPOKOON-UHFFFAOYSA-N 462.164 5.682 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)sc(C(C)=O)c1C 1749319 OJYIMGGBNFXHPN-UHFFFAOYSA-N 473.635 6.167 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(Br)cc2)ccc1OCc1ccc(Cl)cc1 1768513 SKXIHTGDTDGSOY-WLRTZDKTSA-N 472.766 6.342 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4cc(C)c(Cl)c(C)c4)c3)nc2c1 1864061 IVQIOZCFMDURLW-HNNXBMFYSA-N 497.422 7.949 0 40 JKAB Brc1cc(-c2cc(Br)sc2Br)c(Br)s1 2172863 QCTKCJGBOKKALS-UHFFFAOYSA-N 481.854 6.527 0 40 JKAB CC[C@@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccc(OC(F)(F)F)cc1 2186356 ZOIUNRVHCUNGNC-QGZVFWFLSA-N 475.496 5.407 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(C)cc2)cc1 2218690 GLUGSYDUYBUDSH-UHFFFAOYSA-N 491.686 5.805 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 2376499 NORRDLFCARWMEY-UHFFFAOYSA-N 475.788 6.265 0 40 JKAB CSc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCCCC2)cc1 2546400 UKMRUHLDYQMDEM-XMMPIXPASA-N 450.673 6.914 0 40 JKAB CC[C@@H](C)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1cccc(C(F)(F)F)c1 2706447 MKRNQCVMCPJJPV-CQSZACIVSA-N 453.559 5.876 0 40 JKAB CCc1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cn4cc(Cl)cn4)c3C)cc2)cc1 2796283 MBHJJEOTJYFART-UHFFFAOYSA-N 463.969 5.249 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)c(C)c4)cc3N2)cc1OC 3011011 LNNBUFRCPIXXIV-UWJYYQICSA-N 474.483 5.430 0 40 JKAB O=C(CSc1ncc(-c2ncc(C(F)(F)F)cc2Cl)cn1)c1cccc(C(F)(F)F)c1 3134274 FUMDSYIKMTZISL-UHFFFAOYSA-N 477.817 6.205 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NCc2ccc(Cl)cc2)cc1OC 3220191 GNMBFQWYBFMSBV-RVDMUPIBSA-N 473.960 5.540 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1OC 3240833 LXVKMBHFRNSALT-UHFFFAOYSA-N 466.588 5.134 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1ccc(Cl)cc1Cl 3284804 UVTVTKQLLGUPPH-UHFFFAOYSA-N 479.408 6.627 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(Cl)c3)nnc2-c2cccc(C)c2)cc1 3293846 OCRRSPDRLQSAQV-KRWDZBQOSA-N 479.005 6.024 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1ccccc1-c1ccccc1 3344154 DBZZBIIVLMDDFO-UHFFFAOYSA-N 486.616 6.987 0 40 JKAB C=CCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1ccc(C(C)(C)C)cc1 3443349 BSIUDBXOFQHGDI-UHFFFAOYSA-N 487.654 5.944 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)cc1 3655626 XWYRYBHUBYNXAU-HXUWFJFHSA-N 455.554 6.810 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 3656180 FJLCPLNXXBCTPZ-RUZDIDTESA-N 487.483 5.195 0 40 JKAB CCOC(=O)c1ccccc1OC(=O)CCCCCCCC(=O)Oc1ccccc1C(=O)OCC 3965853 LIBAUACOIKWWKP-UHFFFAOYSA-N 484.545 5.282 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1c(C)cc(C)cc1C 6146549 RKSIUFQSRRKZGF-UHFFFAOYSA-N 472.994 5.635 0 40 JKAB CCCCCC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)(F)C(F)(F)F)cc3)cc2)CC1 6471865 IBJCETVOLYQZKN-UHFFFAOYSA-N 484.505 8.294 0 40 JKAB O=c1c2sc3ccccc3c2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccc(F)cc1 8592677 OIDZQEJUCLKESB-UHFFFAOYSA-N 450.922 5.267 0 40 JKAB Cc1cccc(OCCn2c([C@H]3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)c1 8753054 IIPRACYDMDAUJX-IBGZPJMESA-N 490.401 5.707 0 40 JKAB CCOC(=O)C1=C(CSc2ccc(Br)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C 8815832 LAZZBALFNMYKEE-FQEVSTJZSA-N 475.408 5.029 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)ccc3o2)c1 8831147 NABDIDQRPCLKLG-UHFFFAOYSA-N 459.571 6.026 0 40 JKAB CC(C)C(=O)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1 8831842 DFMZUZGQYVOURH-UHFFFAOYSA-N 454.187 6.083 0 40 JKAB O=S(=O)(Nc1nccs1)c1ccc(Nc2ccnc3ccc(C(F)(F)F)cc23)cc1 8843373 YZWPRQZCSOFKEU-UHFFFAOYSA-N 450.467 5.255 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(COc4cccc(C)c4)o3)[C@@H](c3ccco3)C2)cc1 8895788 RFEYOTIISZTWDW-JOCHJYFZSA-N 488.569 5.328 0 40 JKAB Cc1nc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)ccc1I 8899757 RLDOLVCHLUVKLX-UHFFFAOYSA-N 482.277 5.020 0 40 JKAB COc1ccc(Cl)c(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3OC)CC2=O)c1 8915833 VBRUTXGMCBQVFN-GOSISDBHSA-N 491.975 5.306 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1 8927607 ZLVGSVVHGQEJHR-FQEVSTJZSA-N 461.509 6.222 0 40 JKAB CCOc1ccc2nc(SCCOC(=O)Nc3ccc(Cl)c(Cl)c3)nc(C)c2c1 8970496 UETJXDNXLAAFQV-UHFFFAOYSA-N 452.363 5.985 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N[C@@H]1CCCc2ccccc21 9057883 VQOHGVRWZOZHDC-HXUWFJFHSA-N 469.010 5.131 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1OC 9185382 HMMFNBSOBFZJDJ-XMMPIXPASA-N 487.519 5.643 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9236942 PYKMPKQNGHZVBZ-WOJBJXKFSA-N 492.402 5.105 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1 9309467 UECILEFNFVOQHC-UHFFFAOYSA-N 458.587 5.681 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(CSc4nc5ccccc5s4)nc3c1[C@@H]2c1ccccc1 9360525 AWJTYNLLUQDJEH-JOCHJYFZSA-N 495.589 6.018 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)c(C)c1 9365219 XETZRTLCVJTPSD-UHFFFAOYSA-N 454.621 5.436 0 40 JKAB C[C@@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2F)o1)c1ccc(-c2ccccc2)cc1 9516319 PDGKDICGJGWQGE-QZTJIDSGSA-N 477.561 5.985 0 40 JKAB CCN(CC)c1cc(C)nc(Nc2ccc(NS(=O)(=O)c3cc(C(C)C)ccc3C)cc2)n1 9572521 XIEQSTHXOVZLQR-UHFFFAOYSA-N 467.639 5.607 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)CSCc2ccc(Cl)cc2)c1 9634894 JFWYLVZUQZIKIS-UHFFFAOYSA-N 477.007 5.021 0 40 JKAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 9665512 HRZCRNNTZXFQHF-UHFFFAOYSA-N 468.932 5.682 0 40 JKAB C[C@H](Nc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1)C(=O)Nc1ccccc1 9908117 PPJXXIQWSTYAOV-HNNXBMFYSA-N 461.476 5.076 0 40 JKAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1cn(Cc2ccccc2)nc1-c1cccs1 9950220 ZWIFRKAJKACAGG-UHFFFAOYSA-N 484.625 5.216 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccc(F)c(F)c1F 9983846 WWXKAXUMDHEDDG-UHFFFAOYSA-N 488.922 5.795 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cccc(NC(C)=O)c2)cc1Cl 10119263 UOUVIWAPEOCEND-UHFFFAOYSA-N 461.905 5.048 0 40 JKAB CC(=O)N(c1nc(CSc2nccn2-c2ccc(Cl)cc2)cs1)c1ccccc1F 10270736 DIGAOGJWLJLNMB-UHFFFAOYSA-N 458.971 6.098 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)cc1OCCC 11915562 HNDVNVJBTFUALJ-GOSISDBHSA-N 453.539 5.337 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3c(OC)cc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 12194969 UZGNASYUGPZPND-XUZZJYLKSA-N 493.357 5.487 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1sc(-c2ccc(F)cc2)nc1C 12484640 PIRHVMNMOPWBPH-UHFFFAOYSA-N 466.365 5.665 0 40 JKAB Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2Cl)no1 12491633 NRGSOZCWCSUEAA-XMMPIXPASA-N 496.995 5.044 0 40 JKAB Clc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1ccc(Br)cc1)=N2 12497784 AIZHSAGJFMRWAL-UHFFFAOYSA-N 495.808 5.373 0 40 JKAB O=C(c1cc2cc(Br)cc(Br)c2o1)N(c1ccccn1)c1ccccn1 12524576 VBDFDNWXABLIMI-UHFFFAOYSA-N 473.124 5.726 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 12617536 GGXCIBKJAHTEEU-VPUSJEBWSA-N 456.998 7.457 0 40 JKAB O=C(CSc1ncnc2ccccc12)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 12656014 ZQXJKXIMAVBKKS-HHHXNRCGSA-N 474.589 6.253 0 40 JKAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(c3cccc(Cl)c3)CC2)cc1Cl 13040040 XNFTZOGCDIJYGK-XMMPIXPASA-N 454.401 5.804 0 40 JKAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c1 13108985 UXXWPZJGVRQJGH-UHFFFAOYSA-N 476.985 6.084 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1 13108998 HHPYUCWJOKYJGG-UHFFFAOYSA-N 479.385 5.470 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)c3nnc(-c4cccs4)o3)n2[C@@H]2CCCC[C@@H]2C)cc1 13117181 ACDJJPTZRIPBGW-FRQCXROJSA-N 481.647 6.670 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(C)n1Cc1ccccc1)c1ccccc1 13163860 XVTDVQFJTUBOIL-XMMPIXPASA-N 458.587 5.424 0 40 JKAB CC1(C)O[C@]2(CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]32C)CN1C(=O)CSC1=NCCN1 13362213 FJIROWAKFHDSJC-OOSPJTPISA-N 487.754 5.445 0 40 JKAB biogenic Cc1ccc(C)c(CN(C(=O)c2cnsn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 13494364 UUSGRBBAURWUEZ-XMMPIXPASA-N 480.609 5.127 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccc(Cl)cc3)c2)cc1 13628658 DXEGXNURNHNUAK-UHFFFAOYSA-N 466.006 6.017 0 40 JKAB CCCN1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 13635387 JHZRLCYRFSBRCY-MUUNZHRXSA-N 456.590 5.069 0 40 JKAB COc1cccc([C@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 13659420 JAKSDEKBLIRJKK-FKBYEOEOSA-N 469.324 5.053 0 40 JKAB CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c(C)c1 14275980 DPFMJPGPJWLHGT-UHFFFAOYSA-N 476.429 6.535 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc(OCC)c1OCC 14277636 NCJOGDKGUZREOS-UHFFFAOYSA-N 476.598 6.720 0 40 JKAB CCOc1cc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)cc(Br)c1O 15016159 UVIAPDZUDGKWNX-UHFFFAOYSA-N 489.413 7.313 0 40 JKAB Clc1ccc(-c2nnc3sc(-c4ccccc4-c4nc5ccccc5s4)nn23)c(Cl)c1 15024088 MHYYIVOFKMLNNE-UHFFFAOYSA-N 480.405 7.103 0 40 JKAB Cc1c(C(=O)Nc2ccc(Cl)cc2)sc2c1[C@@H](c1cccc(C(F)(F)F)c1)CC(=O)N2 15106753 NFSIIMRRTMHSCF-MRXNPFEDSA-N 464.896 6.455 0 40 JKAB COc1cccc(C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccc(Br)cc23)c1 15729440 OKNHBGAQMHJICG-UHFFFAOYSA-N 484.733 6.341 0 40 JKAB biogenic CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(C)c(Cl)c1 15783537 VLXNSOIUXQYJNX-UXHICEINSA-N 469.010 5.413 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 16035750 DKKCSPMJLSVZRP-IYBDPMFKSA-N 475.536 5.286 0 40 JKAB CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1 16042978 VUKJILLDBZDVEJ-ZFBPZPDLSA-N 474.689 6.564 0 40 JKAB biogenic COc1c(C)cccc1C(=O)Nc1ccc2nc(NC(=O)c3cccc(C)c3OC)sc2c1 16362379 WNBCLCXEYPHIFK-UHFFFAOYSA-N 461.543 5.435 0 40 JKAB Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccccc1Br 16778329 MFZCRIDCHFGZIT-UHFFFAOYSA-N 487.354 5.384 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)c1 16789229 ULRKMFBFGSOOHS-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB O=C(CSc1nccn2nc(-c3ccc(Cl)cc3)cc12)Nc1cccc(C(F)(F)F)c1 17155221 ZEKMVGLSEDWGKW-UHFFFAOYSA-N 462.884 5.799 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3)c2-c2nc3ccccc3s2)C1 17297213 HIMVFSLOFDKJFO-UHFFFAOYSA-N 463.584 5.792 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)NC12CC3CC(CC(C3)C1)C2 20168194 IUVKZPWGYFURDL-UHFFFAOYSA-N 454.592 5.691 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1 20412519 OREFJEIUJCIANA-UHFFFAOYSA-N 461.993 5.564 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1 20454393 ZZGXZUFORYDKGU-DEOSSOPVSA-N 469.006 5.038 0 40 JKAB O=C(COc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Br)cc1 20457133 DYNOBCOCQMBDEN-UHFFFAOYSA-N 479.157 6.270 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(O[C@@H](C)CC)c4)cc3)CC2)cc1 20528561 KWDICCAFZYPUIW-QFIPXVFZSA-N 485.628 5.641 0 40 JKAB Cc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2c1 20745266 GTOZYQMJURGGEF-HHHXNRCGSA-N 475.539 5.287 0 40 JKAB O=C(c1ccccc1OC[C@H]1Nc2ccccc2C(=O)N1c1ccccc1Cl)N1CCCC1 21085558 NUMGTMVTPQWMRG-DEOSSOPVSA-N 461.949 5.053 0 40 JKAB CC(C)c1ccc(N(C(=O)Cn2c(=O)cnc3ccccc32)c2nc3ccccc3s2)cc1 21337186 HXWYAQGTNOAUKV-UHFFFAOYSA-N 454.555 5.495 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)oc2cc1C 21579000 GTXXVVPNFDJDRW-UHFFFAOYSA-N 473.554 5.318 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3c(Cl)cccc3Cl)cc2Cl)cc1 22513629 QOFWILAREAQOQW-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CC(C)c1cc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)c2cnn(C(C)C)c2n1 22573214 RSMUMPUJSHQQEN-KRWDZBQOSA-N 463.607 5.571 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2cc(-c3ccccc3)sc2c1=O 23127057 PZIVLEWIXFGZEM-UHFFFAOYSA-N 459.955 5.185 0 40 JKAB Fc1ccc(-c2csc(/C=C/c3cn(-c4ccccc4)nc3-c3cccc(Cl)c3)n2)cc1 25392972 KXFYEWKGLPAZDF-SDNWHVSQSA-N 457.961 7.626 0 40 JKAB Cc1cc(C)n(Cc2cccc(C(=O)Nc3c(F)cc(Br)cc3Br)c2)n1 27970806 QIWZFQKSIOWQMB-UHFFFAOYSA-N 481.163 5.465 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(Cc1ccccc1)Cc1ccccc1 28208576 DTWCKRRQFHXVRB-UHFFFAOYSA-N 476.642 5.023 0 40 JKAB NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 29127186 UAEWBZYTKIMYRQ-UHFFFAOYSA-N 450.804 5.289 0 40 JKAB in-man Cc1ccc(C2=NN(C(=O)COc3ccc(C(C)(C)c4ccccc4)cc3)[C@@](O)(C(F)(F)F)C2)cc1 32101163 IYCMFPLQYRSVON-MHZLTWQESA-N 496.529 5.587 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccccc3-c3nc(-c4ccc(C)s4)no3)no2)cc1 32594144 NUMCOLMVLXXOSH-UHFFFAOYSA-N 458.499 5.689 0 40 JKAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccc12 32962442 JYDCXUUICVXMMJ-UHFFFAOYSA-N 487.861 6.605 0 40 JKAB CCOc1cc(-c2cccc(OC)c2)nc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12 32986665 FNZKARAXONFPCP-UHFFFAOYSA-N 480.608 6.404 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4cc(Cl)ccc4n3)c2)cc1 33068252 WESZVDIWCPKFAF-UHFFFAOYSA-N 461.949 5.477 0 40 JKAB COc1c(I)cc(C(=O)Nc2cccc(Cl)c2)cc1OCc1ccccc1 33675128 KIOJNQGBWRWXQQ-UHFFFAOYSA-N 493.728 5.785 0 40 JKAB COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@]3(c3ccccc3)C2=O)c1 33897907 SOTFIHHJHUBBKJ-VWYPKUQYSA-N 476.532 5.068 0 40 JKAB C[C@](Cc1nc2ccccc2s1)(C(=O)NCc1ccc(Cn2ccnc2)cc1)c1ccccc1 36396447 UABHFAUNFMJBKS-MUUNZHRXSA-N 466.610 5.358 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccs2)[C@@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)cc1 36580097 ZJMRIKJITQOFAO-UGSUJBKMSA-N 468.669 5.571 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1 44880761 UTGJEVFCVWJUKF-XMMPIXPASA-N 498.648 6.190 0 40 JKAB FC(F)(F)c1cccc(CSc2nccn3nc(-c4ccc(Br)cc4)cc23)c1 45925452 AMANTIDMIRDTJD-UHFFFAOYSA-N 464.310 6.470 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 57487850 GIUTXAZINPRWSW-UHFFFAOYSA-N 470.019 5.955 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642189 IUGBVRNSVYJUAP-RUZDIDTESA-N 488.611 5.539 0 40 JKAB CCOc1ccc(C(=O)Cc2cc3cc(Br)cc(Br)c3oc2=O)cc1 59474325 RLXSWABZDIEPHD-UHFFFAOYSA-N 466.125 5.142 0 40 JKAB CCCCOc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4cccc(Cl)c4)oc3C)ccn2n1 64977377 IDCAKVFVEVFDPI-UHFFFAOYSA-N 488.975 6.007 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)c(C)c1 67206727 FISCONYOPINRKE-UHFFFAOYSA-N 455.583 6.025 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1Cl 67216761 YJCYIUCXTRKTIP-UHFFFAOYSA-N 480.373 5.624 0 40 JKAB COc1cc(-c2noc(-c3cn(-c4ccc(Cl)cc4)c(=O)c4ccccc34)n2)cc(OC)c1OC 67245402 GVVGAAXURALENH-UHFFFAOYSA-N 489.915 5.387 0 40 JKAB CC(C)N(Cc1ccc(Br)cc1)C(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 71867949 LNXLUMUTMXBPLO-UHFFFAOYSA-N 493.445 5.892 0 40 JKAB COC(=O)c1ccc(COc2ccccc2/C=C2\C(=O)N(C)c3ccc(Br)cc32)cc1 96792061 RRMIZPFVCJAHEG-BKUYFWCQSA-N 478.342 5.332 0 40 JKAB CCCc1nc(CSC2=N/C(=C/c3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2)cs1 96988914 ZHXRPSCUNYLXCT-RGVLZGJSSA-N 477.611 5.810 0 40 JKAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 102261289 KABIDZPHCUMJDC-DUPGQFARSA-N 473.447 5.410 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCCc2ccccc21 102316762 DNNJGZKRIPDGLU-LJCDUQBNSA-N 492.714 6.464 0 40 JKAB O=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(F)c1 102765034 BTMFSNWJQHGSAJ-PWRODBHTSA-N 457.288 5.184 0 40 JKAB CCc1c(-c2ccc(F)cc2)nn2c1N[C@H](c1ccc(Cl)cc1)[C@@H](c1ccccc1)[C@@]2(O)C(=O)O 106937067 BUTZQISUUIVKIG-LSCGWGKXSA-N 491.950 5.585 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc([C@H](CC(C)C)NC(=O)c3ccccc3Cl)n2C)c1 107867907 UAVIXXSZHNDNQJ-FQEVSTJZSA-N 486.041 5.025 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 222552772 HGHDBHGKJSLSBQ-YADARESESA-N 491.097 5.943 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 222701534 YGOGCNCNNPAMMD-OAQYLSRUSA-N 451.394 5.013 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 222733980 OOICWKZFPAISQH-GFCCVEGCSA-N 494.271 5.697 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc2ccccc2c1 222755316 DMRKHGDEVNVRHV-UHFFFAOYSA-N 499.419 5.658 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)cc2)S(C)(=O)=O)cc1 222927033 UNVWHCSOHVXGNX-NRFANRHFSA-N 476.642 5.331 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1cccc2ccccc12 223221091 FXPAJJGAQQGKSO-SSEXGKCCSA-N 478.636 5.857 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1C(C)C 223301172 SJXROGAFYLIZMD-OAQYLSRUSA-N 494.657 6.036 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 223406565 CDOQQOUOALSFBJ-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223482288 JIRJKSSPCJPICN-KKSFZXQISA-N 471.450 5.341 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223786416 CHFLDLYIIGHHJM-RUZDIDTESA-N 457.058 6.120 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 223879354 PLMBLTIRYRSELR-KRWDZBQOSA-N 467.462 5.397 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1cccnc1 223886352 MKYCVSFZEWIDGI-SXOMAYOGSA-N 482.657 5.186 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 223929882 PGWVVLKWLSZLEY-HSZRJFAPSA-N 479.448 5.876 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 223941513 CIFDBCXLSWEOOC-JOCHJYFZSA-N 499.479 6.089 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 223965361 AHGRFEPNEAPBRC-CUNXSJBXSA-N 490.669 5.342 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 224023729 CMRMFSSVNIKBPV-HHHXNRCGSA-N 474.670 5.395 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccccc1C 224101503 SCJHKYYZBVMXSO-UHFFFAOYSA-N 451.566 6.425 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1NC(C)=O 224160012 ZFBCPVKMOSVIIO-UHFFFAOYSA-N 458.630 5.460 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1cc(C)cc(C)c1 224193792 CBVDSBUURUHBLO-UHFFFAOYSA-N 464.776 7.104 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1C 224259250 KPLFQDYWVFXPFB-RRPNLBNLSA-N 467.642 5.737 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 224351860 PQKTWZFFKYTWMF-DEOSSOPVSA-N 457.014 5.202 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 224426609 CYHVKEXOWRSICI-FQEVSTJZSA-N 485.839 5.586 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)c1 224522604 WWGJFNLDOUTGHX-FGZHOGPDSA-N 461.616 5.131 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)c1 224546477 DNURUGKQIQIHSJ-DNQXCXABSA-N 471.538 5.226 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1 224658718 SFUBNJSZIXHZLG-BJKOFHAPSA-N 478.042 7.074 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 224669433 YEKMDDOZKWOYDG-QGZVFWFLSA-N 463.018 5.188 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccn(C(C)(C)C)c3)cc2)cc1 224700554 AQRBWDIPCQNMFB-SXOMAYOGSA-N 482.653 6.916 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224778482 ORJAJNZGKNVJIG-FQEVSTJZSA-N 487.040 5.374 0 40 JKAB CC[C@@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(C)cc2)c1)c1ccc(OC)c(C)c1 224789607 YTJBLBRDHBUTCV-XMMPIXPASA-N 466.603 5.018 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224857770 GZQQJDLRUBTTGT-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225170493 ATVIXZIJSOGHEF-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc2ccccc12 225254061 KCGXUMVLJUFFTJ-LJQANCHMSA-N 497.433 5.315 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 225268573 FJWHTSZWHSRBSX-MOPGFXCFSA-N 479.448 5.793 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 225311330 YNJMJNJJMSSKMF-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225448004 RVMRMVONWHLUNV-RPWUZVMVSA-N 456.630 5.583 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225625089 WDBKBKREEKTLNC-INIZCTEOSA-N 485.839 5.748 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225635068 LOZIOADTPHLXJZ-XMSQKQJNSA-N 475.029 5.012 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 225723298 HSRRYCDERKJICC-FDDCHVKYSA-N 463.449 5.875 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225760423 VBQSENLXTUDOBK-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1ccccc1Oc1ccccc1 225805705 CMCZIOZZRKPUGL-UHFFFAOYSA-N 453.420 6.119 0 40 JKAB C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225984198 VIDCGGULKBBYOU-SFHVURJKSA-N 491.627 6.063 0 40 JKAB CCCCn1nc(-c2cc(CC(=O)O)ccc2OCc2cccc(Cl)c2)cc1-c1ccc(F)cc1 257205545 AZPBSEPEKATUMR-UHFFFAOYSA-N 492.978 7.016 0 40 JKAB CCN(c1ccc2sc(C(=O)N3c4ccccc4C[C@H]3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 260823091 FKNXUYQSTYGCGV-LJQANCHMSA-N 490.650 6.016 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCC(C)C)ccc2C)c1 408546762 VGHIAJFAIXWAPD-UHFFFAOYSA-N 493.629 5.051 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1NC(=O)c1ccc(Cl)cc1 408551500 LEHPOHHLQXYMMS-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB O=C(Nc1ccccc1F)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Cl)ccc21 408577119 IFUDVNOJGNASDI-UHFFFAOYSA-N 485.302 5.048 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408675582 JFNINXKCSRIEKN-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3Cl)C(=O)[C@H]12 408688324 VZABFYRAAYUGHB-OWDMVUQNSA-N 477.775 5.401 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3c(C)cccc3Cl)nn2-c2cccc(Cl)c2C)cc1 408698825 SCEPHXKWFMUMCA-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2)N([C@H]2CCCC[C@H]2C)C1=O 408804143 WJBLJPFEGVFKGH-ALHDMABTSA-N 485.673 7.683 0 40 JKAB O=C1S/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C(=O)N1c1ccccc1 408808188 FDSCFFCOPLQGLM-NDENLUEZSA-N 474.340 6.952 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S1 408814483 VRIXNUYKGXIRTH-UHFFFAOYSA-N 469.945 5.830 0 40 JKAB Cc1ccc(-c2sc(NC(=O)c3ccc(-c4ccccc4)cc3)nc2-c2ccccc2)cc1C 408831443 QTVQCQBSKOUXPB-UHFFFAOYSA-N 460.602 8.013 0 40 JKAB Cc1ccc2c(Cl)c(C3=N/C(=C/c4ccccc4OC(=O)c4ccccc4)C(=O)O3)sc2c1 408840400 YMTXUYIINPSMOX-XMHGGMMESA-N 473.937 6.427 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)c1 408960211 JQVMQPOZIJGZDB-UCQKPKSFSA-N 459.523 5.509 0 40 JKAB COc1ccc([C@H]2NC(SCc3ccc(F)cc3)=NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 408979456 QQMAWRYQIFRLOM-RUZDIDTESA-N 491.588 5.689 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O 409061029 BNJXKNKELQHRML-WQRHYEAKSA-N 454.350 6.548 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N1CC1CCCCC1 409140157 FGVUQHJXVWMSSK-YBFXNURJSA-N 480.811 6.979 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C1=O 409214773 YCBLJMMMQLOEHO-VAKHEIKFSA-N 464.337 5.087 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C1=O 409242402 UQQTWHSZXRBTMJ-LDADJPATSA-N 479.339 5.317 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1c(F)cccc1F 409268153 QRBKWCNRPYJUHH-UHFFFAOYSA-N 471.312 5.106 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(C)cc2)cc1 409270720 HMLJYDJCBZUWHB-UHFFFAOYSA-N 492.519 5.247 0 40 JKAB COc1ccc(OCc2ccccc2)c(-c2ccc(C(=O)O)c(COc3cccc(Cl)c3)n2)c1 585266007 YLEUMQGJMNLDCX-UHFFFAOYSA-N 475.928 6.267 0 40 JKAB C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21)c1ccc(C[C@@H]2CCCC2=O)cc1 604404139 CYQQZZORTQRXAJ-OTCJZABOSA-N 460.662 5.123 0 40 JKAB biogenic CCN1CCN(c2ccc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)cc2)CC1 643551999 YZWPOOPQUPYQML-UHFFFAOYSA-N 483.534 5.955 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)cc1F 643559383 UNPKEJUBFIERKE-AREMUKBSSA-N 472.988 5.393 0 40 JKAB CC[C@@H]1CN(O)[C@H]2C[C@H]1C[C@H]1c3cc(OC)c(OC)cc3CCN1CCc1cc(OC)c(OC)cc12 1772591204 LGWDUISBZIBHDP-YNGFEMSNSA-N 496.648 5.045 0 40 JKAB CC(C)CNC(=O)C[C@@H]1CC2(CCN(C(=O)c3cccc(Cl)c3)CC2)Oc2ccccc21 2055806646 IEZNPMHVYGWXFX-HXUWFJFHSA-N 454.998 5.043 0 40 JKAB O=C(CCSc1nnc(-c2ccccc2Br)o1)Nc1cccc2ccccc12 645117 YYMOFUOATHTJGL-UHFFFAOYSA-N 454.349 5.773 0 40 JKAB Cc1ccccc1-c1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c2ccccc2n1 674281 IKIZDBFMJCAISB-UHFFFAOYSA-N 473.579 5.476 0 40 JKAB COc1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)c(OC)cc1Cl 728195 DITNGERPERTWCV-UHFFFAOYSA-N 484.943 5.986 0 40 JKAB C[C@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl)c1ccccc1 848589 BOLBJMQESHBIFX-LBPRGKRZSA-N 462.834 5.699 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 885111 MLMSYPZLVCQUKO-UHFFFAOYSA-N 485.609 5.331 0 40 JKAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)Nc1cccc(Cl)c1)OCCO3 891051 KTASWBLSQPSERP-UHFFFAOYSA-N 492.000 5.352 0 40 JKAB Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1 1057643 ZTDYYXYIWFBWGH-UHFFFAOYSA-N 496.411 7.321 0 40 JKAB Cc1ccc(NC2=C(CC(=O)O)[C@@H](c3ccc(Br)cc3)N(c3ccc(C)cc3)C2=O)cc1 1065956 BVKYQTFDZDBASS-RUZDIDTESA-N 491.385 5.995 0 40 JKAB CCc1cc([C@H](c2ccc(OC)c(OC)c2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1236013 BXBLFGSYVLGEIM-SANMLTNESA-N 493.673 5.307 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1c2ccccc2Sc2ccc(Cl)cc21 1332879 ANIXIFSLNCJGOJ-UHFFFAOYSA-N 490.997 6.793 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 1352908 YIDVHOACAVFMFM-UHFFFAOYSA-N 475.932 5.453 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(C(F)(F)F)cc2)N2CCC(C)CC2)c1C 1448869 UTUOJZYOAWQLRV-JOCHJYFZSA-N 476.564 7.050 0 40 JKAB CCOC(=O)c1[nH]c(Br)c(-c2ccc(Br)cc2)c1Br 1638632 BLHGOYXIPZHZDY-UHFFFAOYSA-N 451.940 5.146 0 40 JKAB CCc1cccc(CC)c1NC(=O)/C=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1 1787344 BFIDAFPVYCACRA-CCEZHUSRSA-N 494.429 6.813 0 40 JKAB CCc1ccc(OCC(=O)Nc2cc(-c3nc4cc([C@H](C)CC)ccc4o3)ccc2Cl)cc1 1837795 UMQNWCSGBZCTEV-QGZVFWFLSA-N 462.977 7.242 0 40 JKAB CCC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(CC)cc4)nc4ccccc34)c2C(N)=O)C1 2085582 CVKGJWYQOFFWRT-IBGZPJMESA-N 497.664 6.782 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5ccccc5)cc4)c3)nc2c1 2126311 MRTXMSAXGRUSTJ-UHFFFAOYSA-N 466.968 8.191 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)Nc1ccccc1F 2188722 GPOQFIZERQVMSE-UHFFFAOYSA-N 487.581 6.572 0 40 JKAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2O)cc1OC 2232665 LZELMJJYJJMCLY-UHFFFAOYSA-N 498.366 6.001 0 40 JKAB biogenic CC[C@]1(C)Cc2c(sc3nc(SCC(=O)N(c4ccccc4)c4ccccc4)nc(N)c23)CO1 2242418 YGXNVJVOLNFZBG-AREMUKBSSA-N 490.654 5.972 0 40 JKAB Cc1cc(-n2c(N)c(C(=O)OC(C)(C)C)c3nc4ccccc4nc32)ccc1Br 2254028 SKVDECJKEBBLRF-UHFFFAOYSA-N 453.340 5.182 0 40 JKAB COc1ccc(/C=C/C(=O)N2c3ccccc3[C@](C)(c3ccc(C)cc3)CC2(C)C)cc1OC 2273356 LMPLVFFUJOKKSF-XYBKMLAYSA-N 455.598 6.547 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)s1 2403145 SFQDAWIABGGDOO-HXUWFJFHSA-N 479.989 5.908 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 2403284 XGUSWZOGRGKAFP-QFIPXVFZSA-N 476.554 5.332 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 2424129 QUWYQIOAVNOKHC-HXUWFJFHSA-N 481.961 5.255 0 40 JKAB CC[C@]1(c2cccc(OS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)c2)CCCCN(C)C1=O 2570469 SDCJLYHANDIOOM-OAQYLSRUSA-N 490.836 5.705 0 40 JKAB CCOc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)c3ccccc3n2)cc1 2591121 JYDLECNAZQCGCU-UHFFFAOYSA-N 487.555 7.007 0 40 JKAB Cc1c(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)oc2ccc(Br)cc12 2649356 PKOGUCGQQKJANL-UHFFFAOYSA-N 490.659 5.971 0 40 JKAB COCCCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccccc1Cl 2662732 ZBKGGPUOEOGFSM-UHFFFAOYSA-N 457.024 6.051 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2cccc(C)c2)cc1 2715939 UFFCKRUWGGNLJS-UHFFFAOYSA-N 485.565 5.570 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(S(=O)(=O)NCc2ccccc2Cl)ccc1F 3024963 HWGQGORTCCRPSK-UHFFFAOYSA-N 486.874 5.229 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl 3215609 BXKFTAVEIDLOMT-UHFFFAOYSA-N 475.275 5.464 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2ccccc2c1=O 3229008 RGYKTKGEWGXACV-UHFFFAOYSA-N 465.962 5.087 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12)c1cccc(Cl)c1 3230169 ZVSKJLWYZFJORM-UHFFFAOYSA-N 477.947 7.262 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCCc2ccccc21 3274669 GJSKVEZWJFSQGM-UHFFFAOYSA-N 482.625 5.648 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccccc1 3303727 XIPASTMWRMDKEY-UHFFFAOYSA-N 456.571 5.014 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCCC2 3334359 DASZQWIUYOXCOV-KRWDZBQOSA-N 477.582 5.655 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)Nc1ccc(OC(F)F)cc1 3338274 XOJZKTIYPMLXBS-UHFFFAOYSA-N 478.952 6.046 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(OCc3c(C)noc3C)cc2)c2ccc(C)cc2)cc1 3355507 CUQLHZNMDMGRHU-NDEPHWFRSA-N 469.537 6.268 0 40 JKAB CC[C@@H](c1nnc(Sc2ncnc3sc4c(c23)CCCCC4)n1-c1ccc(OC)cc1)N(C)C 3438572 YPVBNFFMSCHZEI-IBGZPJMESA-N 494.690 5.713 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc1Cl 4122511 CKZPZKYUPKKSGX-UHFFFAOYSA-N 466.950 5.377 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3nn(-c4ccc(C)c(C)c4)nc3c2)cc(OCC)c1OCC 4180157 CKTPAAPINAEDOV-UHFFFAOYSA-N 474.561 5.486 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)C(Nc2cccc(C(=O)O)c2)=C(Sc2ccccc2)C1=O 6144392 PPXWCDMHHVVAGP-UHFFFAOYSA-N 480.929 5.036 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc(Br)c1 6297395 LDOOBNKQMZOBIN-UHFFFAOYSA-N 498.427 5.861 0 40 JKAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1S[C@H](C)C(=O)Nc1cccc2ccccc12 6878551 JEJLVUVFQUICLI-QGZVFWFLSA-N 480.037 6.144 0 40 JKAB O=C(c1cccc(Br)c1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 8431573 QSLMIHHIUOQVJE-GGPYAICQSA-N 471.398 6.886 0 40 JKAB CC(=O)C1=NN(c2cccc(Cl)c2C)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 8442465 IWZDDSSTTNVURQ-RUZDIDTESA-N 460.990 6.159 0 40 JKAB C[C@@H](Sc1ncc(-c2ccccc2)n1C1CC1)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 8723882 MSQCDQYYNLIDJY-CQSZACIVSA-N 460.584 6.296 0 40 JKAB Cc1ccc(C)c(Cn2c([C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)nc3ccccc32)c1 8752867 RBTPPBKQSKGUMW-HXUWFJFHSA-N 463.503 6.241 0 40 JKAB Cc1cc(OCCn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)ccc1Cl 8758398 QJFIGYNWCVYMIY-NRFANRHFSA-N 459.977 5.593 0 40 JKAB COc1ccccc1[C@@H]1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C1=S 8783166 UFILVJMNOYPPKX-PFATUAPWSA-N 472.997 5.840 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CCN(C(C)C)C2 8793021 ITBKUEUWKWJQIJ-UHFFFAOYSA-N 464.587 5.736 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1cccc2c(Cl)cccc12 8835834 LVLHOIZMGSQOIP-UHFFFAOYSA-N 484.964 6.393 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CC(=O)N(CC)c2ccccc2)CC1=O 8871288 NWZZGHWENIYNOQ-NRFANRHFSA-N 482.584 5.009 0 40 JKAB CC1(C)SC(=S)N(CCc2ccccc2F)[C@H]1N(O)C(=O)Nc1cccc(Cl)c1 8934362 XDUNEZXTPNSWEN-KRWDZBQOSA-N 453.992 5.383 0 40 JKAB COc1ccc([C@@H](O)[P@@](=O)(O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)cc1OC 8997499 RLTJEKQEQDPJCD-FAJILMHZSA-N 489.593 5.842 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nnc3ccccn23)cc1 9049014 MRJHIDDBXANLBK-VWLOTQADSA-N 493.592 5.361 0 40 JKAB CCOCCCn1c(C)c(C)c(-c2nc3ccccc3[nH]2)c1NC(=O)c1ccc(Cl)cc1 9059899 YVCMZYWIZOMWDK-UHFFFAOYSA-N 450.970 5.981 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)ccc1NC(=O)c1ccco1 9064764 TZNXWMPJBQHXQE-UHFFFAOYSA-N 463.946 5.774 0 40 JKAB Cc1ccc(C)c(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)c1 9076277 KYNVEENJOFHXIZ-UHFFFAOYSA-N 452.598 6.598 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238093 VJZCTKUIBLEFHX-GOTSBHOMSA-N 490.032 5.867 0 40 JKAB O=C(COc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl)Nc1ccccc1 9262779 PNMGUEAGBKHFTR-UDWIEESQSA-N 482.323 5.108 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1ccccc1Cl 9285732 NVEXZTBHJWVQAA-UHFFFAOYSA-N 464.934 5.047 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2cccc(C)c2)cc1 9309514 BIYUFZDUWALABC-UHFFFAOYSA-N 466.404 6.306 0 40 JKAB Clc1nc(Nc2cccc(Br)c2)nc(Nc2cccc(Br)c2)n1 9311761 PPYOJYIUBRGJDI-UHFFFAOYSA-N 455.541 5.537 0 40 JKAB Brc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)s1 9358384 WBFRZEVLFIKYAJ-NRFANRHFSA-N 494.458 6.046 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1cccc(NC(=O)c2cc3ccccc3cc2OC)c1 9368865 MXLMMVYXWDVWPR-UHFFFAOYSA-N 476.532 6.515 0 40 JKAB S=C(Nc1ccc(Br)cc1)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1Cl 9391136 XZOFCYCEVNXKHU-IBGZPJMESA-N 481.246 6.359 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 9408979 SFBXJEPBKPNOFE-HHHXNRCGSA-N 487.556 5.698 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)n2nc(SC)nc2N3)cc1OC 9451064 CJZJNMSCHMVOJD-PKTZIBPZSA-N 490.610 5.639 0 40 JKAB CCCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 9556575 FROZUBYBTPOWEW-HSZRJFAPSA-N 474.582 6.185 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCCc1ccc(Cl)cc1 9666583 NYHGSYVVRMSPSK-UHFFFAOYSA-N 460.990 5.310 0 40 JKAB CCc1ccc([C@@H]2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2c2ccc(Br)cc2)cc1 9679049 OZDYWEQDLOAVFY-RUZDIDTESA-N 488.385 6.160 0 40 JKAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)CC1 9764429 QYRRHVYOWOGDBY-ZVQQDINOSA-N 459.615 5.302 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)Nc2ccc(N3CCCC3)cc2)n1Cc1ccccc1 9782927 LIVKJJXGMCNBFG-UHFFFAOYSA-N 473.602 5.226 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(CSc2nnc(C3CC3)n2C2CC2)cs1 9815237 IIVKDCPTANWMHZ-UHFFFAOYSA-N 479.553 5.943 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 9865176 BAWYAFOXHCWZCG-UHFFFAOYSA-N 486.874 5.229 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3n2)cc1 9906370 WAPWIFUCBYUZIC-UHFFFAOYSA-N 463.324 6.548 0 40 JKAB Cc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)cc1C 9937639 GWKIQSDZCJNPJU-UHFFFAOYSA-N 475.614 5.210 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)cc1Cl 10111830 OIUMEQIUJYJVBW-HXUWFJFHSA-N 499.076 6.019 0 40 JKAB CCCOc1cccc(C(=O)Nc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)nc3c2)c1 10120195 XLQQJBJVLCUGGC-UHFFFAOYSA-N 462.502 5.562 0 40 JKAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3cccc(Cl)c3)cc2O)cc1OC 11866292 OKOSDIMPOSSFAJ-UHFFFAOYSA-N 463.921 5.348 0 40 JKAB biogenic O=C1N(Cc2ccccc2)c2ccccc2[C@@]12Oc1ccccc1[C@H]1CC(c3ccccc3)=NN12 12124547 QFUIFJVBNPTSGK-POURPWNDSA-N 457.533 5.630 0 40 JKAB CCN(CC)CCN(C(=O)c1ccc(C(C)=O)cc1)c1nc2ccc(Br)cc2s1 12140846 XSHOPBIIEASZLP-UHFFFAOYSA-N 474.424 5.250 0 40 JKAB CC(C)Oc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 12321052 VARALEBLHKQXKZ-ILBGXUMGSA-N 487.814 7.676 0 40 JKAB Cc1cccc(-n2c(S[C@@H](C(=O)NC3CC3)c3ccc(F)cc3)nc3cc(Cl)ccc3c2=O)c1 12476512 NRDGNAFMEQNJLX-HSZRJFAPSA-N 493.991 5.599 0 40 JKAB FC(F)Oc1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc4c(c3)OCCO4)=NN21 12561626 ARBWXGYQWXSZHK-NTKDMRAZSA-N 450.441 5.302 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@@H]32)cc1 12563385 CCVGPSSIPPYTFZ-NAKRPHOHSA-N 478.596 5.304 0 40 JKAB CC(C)=CCCC1=C[C@@H](C)C(COC(=O)Nc2ccccc2)(COC(=O)Nc2ccccc2)[C@@H](C)C1 12654246 LFGMJEFIJHQQHH-RPWUZVMVSA-N 490.644 7.819 0 40 JKAB biogenic C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 12799167 XUQPTOWBSKKXBE-HRFSGMKKSA-N 470.598 5.054 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccco1)C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 12908592 GTHUKWODSOKPES-NTKDMRAZSA-N 463.965 5.117 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc3c(c2)OCCCO3)cc1 12973908 FPOFKPISVXVFHL-KRWDZBQOSA-N 478.570 5.228 0 40 JKAB Cc1ccc2cc(COC(=O)c3ccc(OCC(=O)N4[C@H](C)CCC[C@H]4C)cc3)c(Cl)nc2c1 13040546 AHKXRTZKSZOAFI-RTBURBONSA-N 480.992 5.722 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)Cc1csc(-c3ccccc3)n1)CC2 13076345 PXSDKPJZHRRIME-VWLOTQADSA-N 476.623 5.606 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1-c1ccc(Cl)cc1 13098756 PCQITUYNUARFJO-UHFFFAOYSA-N 492.988 5.530 0 40 JKAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(-c3ccccc3Cl)n1C1CCCC1)OCO2 13149959 JENNODUBCWBADR-UHFFFAOYSA-N 498.992 5.376 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1 13497419 XWOPDCGNKVEIMY-RUZDIDTESA-N 494.588 5.449 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2C)cc1OC 13497914 QUIITHXNZQAOPH-MHZLTWQESA-N 492.641 5.450 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13500899 IHFPIRLXFOONCM-QFIPXVFZSA-N 462.598 5.105 0 40 JKAB CC[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716402 BYGFTDQSMQRFPV-RUZDIDTESA-N 466.603 5.066 0 40 JKAB S=C(Nc1ccc(Cl)cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13880380 FXIIXXNJUTYHLJ-UHFFFAOYSA-N 456.442 6.097 0 40 JKAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13893173 JUOKPAVCMKQIFB-UHFFFAOYSA-N 495.932 6.536 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C)ccc2Cl)c1 14155722 OGHRXEZIWJNQEV-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 14155779 DNBKFUSVRBHURI-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cccc(-c2nc3ccccc3o2)c1 14277984 LPIZBQZNTOTXHS-PKNBQFBNSA-N 475.331 7.714 0 40 JKAB O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1nc(-c2ccc(Cl)cc2)cs1 14608265 GKGQNXZNWPWEHD-UHFFFAOYSA-N 477.061 6.171 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)cc1 14665263 XOSUPBXAYYXOAA-LJQANCHMSA-N 496.629 5.590 0 40 JKAB COCCc1ccc(-c2csc(NC(=O)c3cc(-c4ccco4)nc4c3c(C)nn4C)n2)cc1 14900244 BROXKZUQBOOCJA-UHFFFAOYSA-N 473.558 5.101 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCc1cc(=O)c2cc(OC)ccc2[nH]1 15865346 GUYFMNHIUZMRCC-UHFFFAOYSA-N 464.591 5.143 0 40 JKAB C[C@H](OC[C@@H](O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1 16043657 ICEYOUKMGLFQNF-DWACAAAGSA-N 480.048 5.427 0 40 JKAB CC(C)CCN(CCC(C)C)C(=O)COc1cc2ccccc2cc1C(=O)NCc1ccccc1 16044609 XCSBMAGURVBPCL-UHFFFAOYSA-N 474.645 6.069 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)n2N)cc1 16755739 VXTBXKRXSHMUOM-UHFFFAOYSA-N 486.626 5.283 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc32)cc1 16954453 RWZVPTOQSJIFEL-UHFFFAOYSA-N 490.503 5.108 0 40 JKAB O=C1C[C@@H](C(=O)Nc2cccc(C(=O)N(C3CCCCC3)C3CCCCC3)c2)C2(CCCC2)O1 16957141 RMFAHTMXLOOHSO-DEOSSOPVSA-N 466.622 5.609 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1)c1cccs1 17246203 IVPLKCZSWDQSEI-UHFFFAOYSA-N 451.360 5.543 0 40 JKAB O=C(NC[C@@H]1CCC[C@@H](CNC(=O)Nc2cccc3c2CCCC3)C1)Nc1cccc2c1CCCC2 19075354 ZVNRWRJELICBNW-FGZHOGPDSA-N 488.676 6.194 0 40 JKAB O=C(OC1CCCCC1)c1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1 20412180 AISCSJCUXPXIJE-UHFFFAOYSA-N 468.347 6.451 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 20451974 NRLDUSMTXNXQDM-VWLOTQADSA-N 466.603 5.322 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c2ccccc2)cc1 20490826 YHQJEFWAGBGLMZ-MUUNZHRXSA-N 484.621 5.481 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)cc1Cl 20767196 LENLAYNNSRVYDR-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cccc(Oc2ccccc2)c1 20802835 YJDYXFPSBKSKSB-SXOMAYOGSA-N 497.595 5.990 0 40 JKAB Cc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1 21167700 VODQTQXCMVTMJO-FQEVSTJZSA-N 459.977 5.988 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 21305948 RUXTXUOYBXYQGD-XCVCLJGOSA-N 465.333 5.585 0 40 JKAB Fc1ccc(COc2ccc(Cl)cc2CNCCCSc2nnnn2-c2ccccc2)cc1 22108991 GZAKZZIWSNEQBI-UHFFFAOYSA-N 484.000 5.306 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)cc1 22233563 JRBYSGRSLOYONY-UHFFFAOYSA-N 497.375 5.116 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 22430320 XOAGTVSKIJNMDC-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4c(OC)cccc4OC)cc3)nc2c1 22569165 FEKGRRIWNPRVTE-UHFFFAOYSA-N 461.543 5.201 0 40 JKAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3cc(C(C)(C)C)no3)[C@@H]2c2ccccc2OC)cc1 23968264 JLOPIAFJCFIWCS-NLFFAJNJSA-N 477.561 5.112 0 40 JKAB Cc1ccc(NC(=S)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccccc5)nn24)CCCC3)cc1 27028293 VHQOERGDNRWCGA-UHFFFAOYSA-N 476.649 7.211 0 40 JKAB CCOc1ccc([C@H](CNC(=O)c2oc3ccc(F)cc3c2C)c2c[nH]c3ccccc23)cc1OC 27795761 ASRDCVQGHBRVEN-QFIPXVFZSA-N 486.543 6.331 0 40 JKAB CN(C)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c(Cl)c1 28208044 CLFAMRNDOHOQCR-UHFFFAOYSA-N 495.384 5.054 0 40 JKAB O=C([C@@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 28220656 MDJLKVNWJIANTI-HHHXNRCGSA-N 488.075 5.486 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)COc3ccc(C4CCCCC4)cc3)sc2c1 32119204 VRMMEVCVIVGDAV-UHFFFAOYSA-N 481.687 6.579 0 40 JKAB O=C(CSc1cccc2ccccc12)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 32124997 PPYJQNUKZXPVRE-UHFFFAOYSA-N 486.662 6.441 0 40 JKAB O=c1cc(CSc2nnc(-c3ccccc3F)n2C2CCCC2)nc2sc3ccccc3n12 32910906 LWBUPRAFADLOAW-UHFFFAOYSA-N 477.590 5.714 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2s1)Nc1ccc(F)cc1 33018404 OYQJZNINTJLHPA-UHFFFAOYSA-N 486.981 6.464 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)c1 33378934 JOXHALQNSWYAMO-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB COc1ccc(/C=C2/CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)O)c(OC)c1 33502253 LTEVLAHZIBGUID-STZFKDTASA-N 466.537 5.507 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 35031500 MYBALPAZTSJIAM-BSULFMODSA-N 464.694 5.232 0 40 JKAB COc1c(Br)cc(C(=O)Nc2ccc(Cl)cc2Cl)cc1OCc1ccccc1 35104926 SKZFFIOTKDQAKF-UHFFFAOYSA-N 481.173 6.596 0 40 JKAB COc1cc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc2c1OCO2 35324175 IVXZBYUDBRZPHL-CPCRYGTCSA-N 450.575 5.310 0 40 JKAB CN1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1Cl)C(c1ccc(C(C)(C)C)cc1)=N2 35397146 ZONUKBVRIIFWIS-UHFFFAOYSA-N 483.081 5.633 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]32C(=O)Nc3ccc(C)cc32)cc1 36378217 SULOUIVMMXHEDB-RCZVLFRGSA-N 474.358 5.415 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccccc2O)c(C)c1 38173751 LSZOEHTYCUORNE-UHFFFAOYSA-N 499.423 6.294 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)CC[C@H](Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1 41107686 CNIDJXPWIUNTFB-QHCPKHFHSA-N 495.588 6.258 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1cccs1)Nc1ccc(Br)cc1F 46022362 ZQIMMMZAFSNVJW-UHFFFAOYSA-N 480.428 5.883 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)cc1OC 48524606 OWENNRKZOWIXNV-HTAPYJJXSA-N 471.376 5.770 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccc(Cl)cc1 59186104 FYKAQOCXSBUNCZ-GRSHGNNSSA-N 459.851 6.439 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)Nc1nc2ccccc2s1 67217593 HDMQNQHUMBCPSJ-UHFFFAOYSA-N 484.653 5.103 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2ccccc2F)nc1 67294822 WBRXYPVMGNNOOF-ROMGYVFFSA-N 452.283 5.523 0 40 JKAB COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@@H]4c2ccc(SC)cc2)cc1 96114478 ORGDMCQNBFUXSI-LJQANCHMSA-N 474.534 5.640 0 40 JKAB biogenic COc1ccc([C@@H]2CC3=Nc4ccccc4N[C@H](c4ccc(C(F)(F)F)cc4)C3=C(O)C2)cc1 100992381 GQMXRNPALISKGL-WXTAPIANSA-N 464.487 7.343 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccccc1F 101493416 DUUSGSXXPDBQLV-UVDDSOTQSA-N 482.599 7.956 0 40 JKAB CC1=NN(c2ccc(F)cc2)C(=O)[C@H]1[C@H](c1ccccc1)c1c(C)nn(-c2ccc(F)cc2)c1O 101622814 HKVIDXJVCNBHQS-NOZRDPDXSA-N 472.495 5.335 0 40 JKAB CCCCCC(=O)N1c2cc(C)ccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(F)cc1 102882158 PGCHPECOMUBRCG-GPNASLBKSA-N 496.626 8.265 0 40 JKAB CCCOc1ccccc1[C@H]1CC2=Nc3ccccc3N[C@@H](c3ccc(OC)cc3)C2=C(O)C1 103313150 VEJMUYUSPIWTAU-WRONEBCDSA-N 454.570 7.113 0 40 JKAB O=C1[C@H]2CCCC[C@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccccc2)cc1 103681863 PEVGHWKBRQYFDS-SZPZYZBQSA-N 465.471 6.844 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)NCc3ccco3)n2[C@H]2CCCC[C@H]2C)cc1 104010189 HVPWRVJSIBQYPR-LZJOCLMNSA-N 454.596 5.095 0 40 JKAB Cc1c(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cccc1-c1nc2cc(Cl)ccc2o1 104228606 SQXFXRNHKBPGMM-UHFFFAOYSA-N 463.320 7.622 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)o2)c(Br)c1 106695750 KYMIBMCPSDYYOP-JAIQZWGSSA-N 472.335 6.393 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1ccccc1 106696994 WZAFEJBVTBMTSJ-XKZIYDEJSA-N 483.948 6.303 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCc2c(Cl)cccc2Cl)c1 108002224 BMUCWXIBFBMOTB-NRFANRHFSA-N 475.397 6.340 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 222568743 YAISLYWUXXKMGT-FDDCHVKYSA-N 479.061 5.477 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222907233 ARKRACOWLQYNMZ-QGZVFWFLSA-N 481.489 6.116 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c2ccc(F)cc2)cc1 222916363 UOUUQACPGHLQKG-FQEVSTJZSA-N 480.605 5.086 0 40 JKAB COc1cccc(CN(C(=O)CSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222991483 VTZZETNJQMTCEE-MHZLTWQESA-N 490.669 5.200 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223208323 CMVFLCOOBWGXMU-LJAQVGFWSA-N 484.684 6.001 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223226227 VCIBAGVFIQSMKL-GOSISDBHSA-N 465.421 5.323 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 223368871 GKMAGLSYYVLWQO-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl 223587314 IDWLACAYMGEJSM-UHFFFAOYSA-N 454.379 5.162 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223767649 YVIWPKXVTOACOI-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223794182 JQMBXGVDLFORBB-KAYWLYCHSA-N 474.674 6.581 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 223846662 VABPHXXPACYDDU-QHCPKHFHSA-N 463.449 5.876 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC1CCCC1 223941561 MCAWRFDXQAIRKK-SFHVURJKSA-N 493.500 6.011 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 223984798 QKHSZEKFEKDSTL-LOSJGSFVSA-N 471.561 5.147 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224021511 ATFRHFXMAMOBBX-VWLOTQADSA-N 483.439 5.702 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl 224117125 KPMXWLRNGNUEHV-MRXNPFEDSA-N 479.846 5.367 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 224200295 YTPIGVAXTRNGCZ-XMMPIXPASA-N 473.082 5.748 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)c1 224229459 YIBSYZIIAHKKLS-BJKOFHAPSA-N 479.436 6.665 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 224369831 ATMWYOSGKAQJMT-HHHXNRCGSA-N 460.593 5.151 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1COc1ccc(C)cc1 224473535 JKJZRXINKNJDPS-UHFFFAOYSA-N 498.545 5.954 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224479433 ZOBXVOKKGBQSAG-FQEVSTJZSA-N 487.880 5.824 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)c1 224619973 ITTHWWWZMNWDEM-PKTZIBPZSA-N 491.956 5.576 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224784872 DSMCAIJTTXALNI-VWLOTQADSA-N 479.020 5.192 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2c(C)cccc2C(C)C)S(C)(=O)=O)cc1 224859320 HMZOZANQNRFAMV-JOCHJYFZSA-N 472.695 6.031 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)n1-c1cccnc1 224864947 FWSZFVHHXKACQD-XZOQPEGZSA-N 461.978 5.112 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 224904375 YEBPZBKDKAJUQU-MRXNPFEDSA-N 485.839 5.586 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)N(Cc3ccccc3)Cc3ccccc3)o2)cc1 224920876 MAXYBHZMHVPIQY-UHFFFAOYSA-N 488.587 7.250 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)c1 224932080 XHDSEGBPGADLLJ-NRFANRHFSA-N 468.663 5.103 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1CCCNc1ccccc1 225050282 HXLNREIYKOJHCC-UIOOFZCWSA-N 459.663 5.863 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1Cl 225151047 NXOAMPMPFLNBEU-MRXNPFEDSA-N 481.395 5.378 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 225157509 FUWFCFJXIMHNPX-XMMPIXPASA-N 471.041 5.592 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225159131 YSSICYVYJGATRA-RBUKOAKNSA-N 459.030 5.348 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225207741 ZFTISSHJKPTHKT-CABCVRRESA-N 455.813 5.521 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1Cl 225233153 IAKJPABSFYUREZ-VQTJNVASSA-N 493.441 5.212 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 225283070 LORHFCOTXBGNRB-HHHXNRCGSA-N 472.629 5.239 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225302447 GEYPSDHWIYUVNS-WJOKGBTCSA-N 496.695 6.325 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)cc1NC(C)=O 225324295 TWTXSZVSQYFRIH-IZZNHLLZSA-N 489.645 5.532 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 225633173 ITEPTEZANAIBTQ-MRXNPFEDSA-N 453.435 5.418 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 225690163 PZBQFYKWZBCQFD-KSFYIVLOSA-N 499.479 6.088 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)cc1 225691607 VOMOVIRFUALHPU-SVBPBHIXSA-N 499.615 5.321 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc2ccccc12 225705922 ZTVLCRKLKVYOOV-IBGZPJMESA-N 497.433 5.171 0 40 JKAB Cc1ccc([C@@H](c2nnnn2C(C)(C)C)N(Cc2ccc(Cl)cc2)C[C@H]2CCCO2)cc1 245227696 UAHCTATXPWTQIH-PKTZIBPZSA-N 454.018 5.161 0 40 JKAB Cc1nc2ccc(Cl)cn2c1C(=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257201287 AHAMFGLEWGZEMH-KRWDZBQOSA-N 469.372 5.548 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](CCC=C(C)C)C(=O)O)[C@]1(C)CC3 257415566 FIWGZIBLJWZUEA-XTJWVAQHSA-N 498.748 8.115 0 40 JKAB endogenous,in-man CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 260917343 CZXHVYCBKWTSNZ-YADHBBJMSA-N 493.069 5.040 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(I)c1OCc1ccccc1 408605853 GYGWFTKUUMWXQW-UHFFFAOYSA-N 497.735 6.283 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O 408633675 LLWUAFCFTLHPBM-JCMHNJIXSA-N 480.973 6.940 0 40 JKAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(Cl)c1 408635531 DEPOKEPCIHJMFW-UHFFFAOYSA-N 499.338 5.108 0 40 JKAB O=C(CSc1nc2ccccc2o1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 408637914 NYEUGHCCOUZYDQ-UHFFFAOYSA-N 477.611 5.429 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1cc(Cl)ccc1Cl)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408672163 ZRQZRYGZAAXDBW-CSKPTYFESA-N 489.185 6.091 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408694870 NLPASTFOTGOOCH-OAQYLSRUSA-N 479.385 5.590 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(C)c(C)c3)n2)c1 408696396 AXUCFJJRVOCPNL-UHFFFAOYSA-N 462.937 5.474 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccccc4F)c(OC)c3)S2)cc1 408778974 NVDOUECZMDNBHM-RISWYLRJSA-N 464.562 5.575 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 408843101 LPHWLMNLIGECFG-RBAGPTNGSA-N 469.493 5.057 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)c1 409016720 RMQUXUMSTSBBCF-UHFFFAOYSA-N 468.362 5.127 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1 409025570 SPYBWWGVEYTVNE-UHFFFAOYSA-N 467.418 5.195 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2cc(Cl)ccc2C)cc1 409028157 IBHHWXRWZDDOKC-UHFFFAOYSA-N 495.110 5.334 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 409048934 PLNQYISXQNHCLJ-BKUYFWCQSA-N 487.383 6.316 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 409061174 XRCKFAYWUNSIFX-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409066799 WUPQOBCFHWDCRF-UHFFFAOYSA-N 453.369 6.151 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(Br)c1OCc1ccccc1Cl 409120734 SJZYVMDXRRCGSC-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 409131410 IZHXRKRODPARIN-OQLNFPPLSA-N 473.598 5.279 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409174971 XCAOCRKYSUMABE-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1 409181621 DGWHEYGULDEJEZ-UHFFFAOYSA-N 460.470 7.405 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409239164 OPWKOKWKMZNKHH-WSDLNYQXSA-N 497.378 5.982 0 40 JKAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)C1=O 409340443 XJJDUBHTMNXGON-NIZGNDASSA-N 452.576 5.662 0 40 JKAB Cc1ccc(C[C@H]2CCCN(C(=O)CCSCc3nc(O)c4c5c(sc4n3)CCC5)C2)cc1 580668703 QMWMXTCIYHJEQC-LJQANCHMSA-N 481.687 5.299 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(CC(=O)N3c4ccccc4Sc4ccccc43)CC2)cc1C 585288221 YQAVECIJTCXNLO-LJAQVGFWSA-N 488.653 5.729 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643584189 XAJRYAYZCSKBJM-UHFFFAOYSA-N 491.035 5.366 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC[C@@H](Cc4ccc5ncccc5c4)CC3)c2C)cc1 643587118 VWGWWAUCVKECML-HSZRJFAPSA-N 464.609 6.704 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1 643634 SCRVJYYUKNDYAV-UHFFFAOYSA-N 454.206 5.120 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)sc2nc(-c3cccs3)ccc12 660301 IOUBDCPXSXPSML-UHFFFAOYSA-N 453.898 6.532 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(-c2ccc(Br)cc2)o1 683316 PLZNABNKUVYLEZ-NRFANRHFSA-N 483.387 5.202 0 40 JKAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1S[C@@H](C)C(=O)Nc1ccc(C(C)=O)cc1 917293 BFTRPVGCEPOIBD-INIZCTEOSA-N 472.014 5.194 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)Cc1cccs1)c1cccc(F)c1 922425 ZDQYFLVBMXMHGR-QHCPKHFHSA-N 456.608 5.715 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 922504 KESKTTYGPWBEKA-MHZLTWQESA-N 490.625 5.422 0 40 JKAB COc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)c3ccco3)c3ccccc3)C[C@H]2C)cc1 985130 RVOSQGSTJXRWIC-FQRUVTKNSA-N 466.537 6.115 0 40 JKAB Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)OCc3ccc(Cl)c(Cl)c3)c1)C2=O 1255716 IQCSFVCSTXWOOV-UHFFFAOYSA-N 491.330 6.008 0 40 JKAB CCOc1ccc(C[C@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2ccco2)cc1OCC 1322144 HAVVIJRXTMJYGW-QHCPKHFHSA-N 493.600 5.857 0 40 JKAB biogenic COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327407 BJVMAUGELXLXJK-UHFFFAOYSA-N 465.912 5.564 0 40 JKAB CCOc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccc(C)cc2)cc1 1333129 VHJBZWFTGFDZOO-SANMLTNESA-N 484.531 5.350 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)s1 1365096 PEGMKCUCNPODPZ-HSZRJFAPSA-N 465.594 5.736 0 40 JKAB COc1ccc(S(=O)(=O)n2ccc([C@H](C)Oc3ccc(-c4ccccc4)c(F)c3)n2)cc1 1387091 JHUQYFDTVJOVGM-KRWDZBQOSA-N 452.507 5.075 0 40 JKAB COC[C@@H](C)N(C(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)c1ccccc1 1452864 SVMSCYYYHGITDT-LJQANCHMSA-N 463.965 5.337 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4ccccc4)n(-c4ccccc4)c(=O)c23)CS1 1768758 ITAHWSGHRLULKG-UHFFFAOYSA-N 450.654 6.307 0 40 JKAB CCCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc2c1 1770055 YCIIFYLDCDBLJO-OAHLLOKOSA-N 464.436 6.023 0 40 JKAB COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccc3ccccc13)c1ccccc12 1890083 XRMCOQQKKSUYEG-UHFFFAOYSA-N 489.549 5.652 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 2056196 HTDWAMUFETZMMU-UHFFFAOYSA-N 490.816 6.401 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C)c1-c1ccc(C2CCCCC2)cc1 2105477 UTJWGSZXZLMEIE-UHFFFAOYSA-N 496.072 8.244 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)c(C)c1 2146199 WSMHWGJVGYWABT-UHFFFAOYSA-N 480.417 6.044 0 40 JKAB CC(C)Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1 2192813 CIKFCEHKCKOWGD-UHFFFAOYSA-N 456.394 6.217 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 2201318 SEGWQZXDTXYGMT-QHCPKHFHSA-N 486.524 5.999 0 40 JKAB CCCCCOc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 2336286 IPFDDYOHTSBABE-UHFFFAOYSA-N 462.575 5.827 0 40 JKAB O=c1/c(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)sc2nc(-c3ccc(F)cc3)nn12 2381827 KEZRLWPLPLOPKQ-ZDLGFXPLSA-N 458.301 5.072 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)sc1C 2400082 HTEBVZSAKQNTMK-GOSISDBHSA-N 491.783 6.576 0 40 JKAB COc1cc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCC(C)C 2433509 PQISRXFDRUXZAX-SANMLTNESA-N 487.552 5.792 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2Cc2ccco2)c1 2442311 OPFWKSKHRQSIKS-UHFFFAOYSA-N 462.575 5.251 0 40 JKAB Cc1ccc(Cl)c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)c1Cl 2627518 YNIDSLSOFGKDLL-HSZRJFAPSA-N 462.377 5.005 0 40 JKAB Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cc1 2630050 RFFLSCVNUGZJJL-UHFFFAOYSA-N 454.617 5.235 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2648496 FHGZXYDIEMMHGU-UHFFFAOYSA-N 482.911 5.577 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(OC)cc3)sc2c1 2703749 DUSLZAVTEHWOOV-HSZRJFAPSA-N 484.533 5.560 0 40 JKAB CCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1cccc(C(F)(F)F)c1 2718180 PJJZNPRVXRWZEK-HXUWFJFHSA-N 482.568 5.375 0 40 JKAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1cccc(C(F)(F)F)c1 2720001 FKAYFBUVQIUQBW-UHFFFAOYSA-N 497.951 5.284 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 2741967 FBCDFWLBPWAFFH-SFHVURJKSA-N 483.637 6.466 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)sc2c1 2746070 OSRDXLGEMAOZPH-HXUWFJFHSA-N 454.598 5.172 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(Br)cc1 2798622 BPZJBQSEURAFRK-GFCCVEGCSA-N 482.325 6.044 0 40 JKAB CCc1sc(-c2cc3ccc(OC(C)=O)cc3oc2=O)nc1-c1ccc(Br)cc1 2964207 ACTXSNMINDZARJ-UHFFFAOYSA-N 470.344 5.834 0 40 JKAB Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cc1C 3011140 WRQMLNPKVTWWQD-OXQOHEQNSA-N 458.440 5.141 0 40 JKAB Cc1ccccc1OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc12 3219896 UGYBFNWLLKZXQU-UHFFFAOYSA-N 497.186 6.954 0 40 JKAB COc1ccc(-c2csc(NC(=O)COC(=O)CC(c3ccccc3)c3ccccc3)n2)cc1 3278664 ATIHZRQJTUOSGV-UHFFFAOYSA-N 472.566 5.523 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)/C=C/c3cc(Br)ccc3OC(F)F)n2)c(C)c1 3285124 YZANEESGIWELOC-QPJJXVBHSA-N 493.373 6.751 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](N[C@H]1CCCc2ccccc21)c1ccccc1 3317865 HLELGMGGZFAHET-GMAHTHKFSA-N 458.911 6.706 0 40 JKAB Cc1sc2nc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)[nH]c(=O)c2c1C 3326172 DRLLHZXCQSAFOD-UHFFFAOYSA-N 465.629 5.262 0 40 JKAB O=C(COC(=O)c1cccnc1Sc1ccc(Cl)cc1)NCCc1ccc(Cl)cc1 3419378 TTWKNRZEQIAQET-UHFFFAOYSA-N 461.370 5.055 0 40 JKAB CC(=O)c1ccccc1OCCSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 3443273 IEIQHSBDSMJRSU-UHFFFAOYSA-N 484.499 5.778 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1csc(N2CCCCC2)n1 3457124 HJKHBEAIXSGLGG-UHFFFAOYSA-N 492.000 6.042 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1CN(Cc1ccccc1)c1ccccc1 6446143 CGEZOPRSIKMBRE-AGTZKDDFSA-N 470.572 5.543 0 40 JKAB O[C@H](c1c(-c2ccccc2)nc2n(Cc3ccccc3)c3ccccc3n12)C(Cl)(Cl)Cl 6446416 WZYAAKHDUAVUAA-JOCHJYFZSA-N 470.787 6.408 0 40 JKAB C(=C1\CCCC2=C1N1c3ccccc3O[C@]13/C(=C/c1ccccc1)CCC[C@@H]3C2)\c1ccccc1 8384882 DHENNULXUODBEZ-DKDCKBDDSA-N 457.617 8.391 0 40 JKAB COc1cc(C(=O)Nc2cc(C(=O)Nc3ccccc3C)ccc2Cl)cc(OC)c1OC 8452520 JCWNPAMZFKMGLQ-UHFFFAOYSA-N 454.910 5.179 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 8455879 NVZPDAJZNMZKRY-RBUKOAKNSA-N 471.619 6.027 0 40 JKAB C[C@@H]1CCCCN1c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1ccccc1 8596262 OQVWDUSQTHRWSY-HXUWFJFHSA-N 490.600 5.401 0 40 JKAB CC1(C)C[C@H]([C@H](CCNC(=O)C[C@@H](c2ccccc2)c2ccc(F)cc2)c2ccccc2)CCO1 8767084 WVVSVXGHCWACJI-CMYDWJSCSA-N 473.632 6.843 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)c(O)c2)c1 8833337 ACFXQVRIMWDTEX-UHFFFAOYSA-N 475.570 5.733 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc3ccccc3c2)ccc1NC(=O)c1ccccc1Cl 8835596 SWPHXVGVXWIBEE-UHFFFAOYSA-N 489.984 5.881 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1cccc(OCc2ccccc2)c1 8900353 ZUDLJACIHCOPNG-UHFFFAOYSA-N 476.580 6.684 0 40 JKAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N[C@H]2C[C@H](C)CC(C)(C)C2)s1 8912483 QLNFOAMBTLNGAL-IRXDYDNUSA-N 484.709 5.095 0 40 JKAB CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccco1)[C@]21C(=O)Nc2ccccc21 9307597 LGTRHQZPAVTYED-UBRKHCEVSA-N 480.564 5.258 0 40 JKAB CCCCn1nc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c2cc3cc(C)ccc3nc21 9308039 XAJTWPFNXDFABR-UHFFFAOYSA-N 490.604 6.141 0 40 JKAB Cc1cccc(C)c1N1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc2S1(=O)=O 9319421 DMLYJMKVCSIGMB-UHFFFAOYSA-N 460.477 5.658 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)Nc1cccc(Br)c1 9319595 FJSSBNRNOAEWKM-UHFFFAOYSA-N 468.738 5.118 0 40 JKAB O=C(COc1ccc(Br)cc1)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1 9404574 RLJNNFFHWQNDIJ-UHFFFAOYSA-N 481.371 6.382 0 40 JKAB O=C(c1sc2cc(Cl)ccc2c1Cl)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 9424925 OLRCXLNBVQZSCY-GFCCVEGCSA-N 460.429 5.099 0 40 JKAB Cc1ccc(SCc2cc(O)nc(SCC(=O)n3c4ccccc4c4ccccc43)n2)cc1 9434857 SHXVXERXWASTED-UHFFFAOYSA-N 471.607 6.323 0 40 JKAB Cc1ccc(-n2c(SC[C@H](O)COc3ccccc3C(C)C)nnc2-c2cccnc2)c(C)c1 9469355 BSJBJCMAWZRIHX-JOCHJYFZSA-N 474.630 5.602 0 40 JKAB CN(Cc1nc2ccsc2c(=O)[nH]1)c1ncnc2scc(-c3ccc(Br)cc3)c12 9500297 UESTYEOGDRYPPQ-UHFFFAOYSA-N 484.404 5.055 0 40 JKAB Cc1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)o2)c1 9515842 PXJURXFLLUJBQR-LBPRGKRZSA-N 458.515 5.566 0 40 JKAB CCN(CC)c1cc(C)nc(Nc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)n1 9573415 AJJCDSVADUQRPJ-UHFFFAOYSA-N 451.574 6.294 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)c1C 9645445 AAVFYLWWCOIHSW-QGZVFWFLSA-N 464.591 5.436 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccc(Br)s1 9669976 NGPWRQDTURYFGP-UHFFFAOYSA-N 484.828 5.644 0 40 JKAB Cc1ccccc1OCc1nnc(S[C@H](C(=O)N(C)C)c2ccccc2)n1-c1ccccc1 9671263 ZJKITORFBSTPAS-DEOSSOPVSA-N 458.587 5.076 0 40 JKAB COc1ccc(NC(=O)c2ccc(NCC(=O)Nc3ccccc3C(=O)Nc3ccccc3)cc2)cc1 9778313 CQUKFLZGONCEMX-UHFFFAOYSA-N 494.551 5.250 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SCc4ccccc4)n(-c4ccc(C)cc4)c(=O)c23)CO1 9804814 VESWSKVXKQNLMU-AREMUKBSSA-N 462.640 6.289 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2ccccc2)c(Br)c1)c1ccc(Cl)cc1 9850618 UOPXDHJMETWASX-UHFFFAOYSA-N 488.794 5.482 0 40 JKAB COc1ccccc1CNc1nc(NCc2ccccc2OC)n(C(=O)c2ccc(C(C)(C)C)cc2)n1 9948515 XTRMUAZAZUBMSP-UHFFFAOYSA-N 499.615 5.506 0 40 JKAB O=C(/C=C/c1ccccc1)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl 9948593 VCQBOOVCSLZCKO-CCEZHUSRSA-N 478.383 6.163 0 40 JKAB CC(C)c1ccc(Nc2nnc(SCC(=O)Nc3nnc(-c4ccccc4)o3)s2)cc1 9959846 FUECFADFCDWRMN-UHFFFAOYSA-N 452.565 5.186 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc2ccccc2c1 10059193 HNSBPUQAPYQTFA-NDEPHWFRSA-N 455.941 5.543 0 40 JKAB O=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128605 AYHGEOSTSJMINB-DEOSSOPVSA-N 464.974 5.022 0 40 JKAB C[C@H](NC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)c1ccc2ccccc2c1 10287213 FFBJMVRGUUTTTK-QFIPXVFZSA-N 499.684 5.435 0 40 JKAB CCC[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1)c1ccccc1 11151811 YTQGDTGBOUFCRW-QHCPKHFHSA-N 473.602 5.088 0 40 JKAB COc1ccc(-c2c(C)c3cc(OC(=O)c4c(OC)cccc4OC)ccc3oc2=O)cc1OC 11866216 JJMKPIJWKISSCV-UHFFFAOYSA-N 476.481 5.022 0 40 JKAB biogenic CCc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cccc(C(F)(F)F)c2)SCC3)cc1 12140580 VRTMXXMDZBYZAH-UHFFFAOYSA-N 491.560 5.193 0 40 JKAB Cc1nnc(N2C(=N)S/C(=C\c3ccc(-c4ccc(OC(F)(F)F)cc4)o3)C2=O)s1 12427711 XIPMEIBDTDTRFI-KBPMXWKNSA-N 452.439 5.061 0 40 JKAB CC[C@H]1c2ccsc2CCN1C(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(C)cc2)c1 12525923 MKWJRMCJBJQFAN-FQEVSTJZSA-N 470.616 5.016 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]32C(=O)Nc3ccc(C)cc32)cc1 12578009 SULOUIVMMXHEDB-RDGATRHJSA-N 474.358 5.415 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 12600099 HOSPZAQWTFQBQX-BWAGFHJFSA-N 450.608 5.425 0 40 JKAB CC(C)N(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)c1ccccc1 12652069 CNRRESZSOWKSLW-UHFFFAOYSA-N 498.696 7.061 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(Cl)cc2)c1OC 13025956 BGRGHMKRZUAHHX-HSZRJFAPSA-N 482.964 5.397 0 40 JKAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2ccc3c(c2)OCCO3)cc1 13496201 UQOXWTLKDTWZSF-SANMLTNESA-N 472.585 5.065 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(Cl)cc2)c1 13497964 ZOBBFRKXTCZFCE-VWLOTQADSA-N 483.033 5.786 0 40 JKAB COc1ccc(C(=O)NCCNc2nc(C3CCCCC3)nc3sc4c(c23)CCCC4)cc1 13510205 QFCDRNZWIDXZKA-UHFFFAOYSA-N 464.635 5.468 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=O)c2ncoc2-c2ccc3ccccc3c2)cc1C(N)=O 13565471 CKQLEWYARXLFOE-QGZVFWFLSA-N 454.530 5.225 0 40 JKAB CCC[C@@H](C)NC(=O)COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 13585551 HAPFSOLYGRUZFT-JOCHJYFZSA-N 480.630 5.074 0 40 JKAB Cc1ccc(C(C)C)c(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)c1 13895472 FXGLPTVWOYNVKT-UHFFFAOYSA-N 474.626 6.420 0 40 JKAB Cc1cc(C)nc(O[C@H](C(=O)O)[C@](SCc2ccccc2)(c2ccccc2)c2ccc(F)cc2)n1 13896238 GULRMEJABIDYNL-NAKRPHOHSA-N 488.584 5.942 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c3ccccc3n2)c1 13950674 IOFHTVYNLNHOJK-UHFFFAOYSA-N 489.578 5.176 0 40 JKAB Cc1csc(-n2c(C)cc(C(=O)COC(=O)c3ccc(SCc4cscn4)cc3)c2C)n1 14249486 BJMHKMSSVOXKDH-UHFFFAOYSA-N 483.640 5.648 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)c1 14272749 HMWXYJFYEZZQPS-UHFFFAOYSA-N 456.590 6.302 0 40 JKAB Cc1cc(Br)ccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14274791 WVBOFOSKDGNPCL-UHFFFAOYSA-N 484.202 6.451 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2-c2ccccc2)c1 15018891 HENQVKSTYOXWOI-UHFFFAOYSA-N 456.527 5.420 0 40 JKAB O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 15356369 HVSSFIGCRYETSD-UHFFFAOYSA-N 475.501 5.111 0 40 JKAB O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)C1=Cc2cc(Cl)ccc2OC=C1 15838546 NQIIJEKIANZGOO-UHFFFAOYSA-N 462.880 6.334 0 40 JKAB Cc1cc2oc(C(=O)Nc3nc(-c4ccc(Br)o4)ns3)c(C)c2cc1Cl 15859963 OVCZNVYXSYJAMF-UHFFFAOYSA-N 452.717 5.829 0 40 JKAB Cc1ccc(NC(=O)CCCCCCCCCCC(=O)Nc2ccc(C)c(Cl)c2)cc1Cl 16312914 SUPMOSKNLUHVBE-UHFFFAOYSA-N 477.476 8.088 0 40 JKAB Clc1ccc(COc2ccc(Cl)cc2CNCCc2c[nH]c3ccccc23)c(Cl)c1 16525346 CJQBKLFRUHGJEP-UHFFFAOYSA-N 459.804 7.039 0 40 JKAB CCOc1ccc(NC(=O)Cn2nc(-c3ccc(OC)cc3)n(-c3ccccc3C)c2=S)cc1 16769379 AXQUTJWGXCPDNV-UHFFFAOYSA-N 474.586 5.425 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)cc1 17270888 NREBMHJTVHHWEL-UHFFFAOYSA-N 470.616 5.321 0 40 JKAB CCCC[PH](CCCC)(CCCC)CC(=O)C[PH](CCCC)(CCCC)CCCC 17427813 CSJRTOGARVMQHT-UHFFFAOYSA-N 462.724 8.856 0 40 JKAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 18089217 OTRMFXSWOBENJI-VSKRKVRLSA-N 486.877 5.718 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2ccc(C(C)C)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19935917 DDDOUSCLCSCPGW-RUZDIDTESA-N 466.603 5.209 0 40 JKAB c1ccc(CCSc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1 20057849 ALDGSHGOKSMPFV-UHFFFAOYSA-N 462.644 5.290 0 40 JKAB COC(=O)c1sccc1NC(=O)N[C@@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20220597 YXVPHRZHVSEBOH-KRWDZBQOSA-N 468.922 5.149 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)cc3)nc2c1 20353247 BRVGYUZYJPAWDF-AWEZNQCLSA-N 498.435 7.442 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccccc3Cl)CC2)N=C1c1ccc(OC)cc1 20578294 DDVZYGDNLURVTO-UHFFFAOYSA-N 471.026 5.717 0 40 JKAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)ccc3o2)c1 21579547 SQRIKYBMZIKOQA-UHFFFAOYSA-N 451.935 5.592 0 40 JKAB Cc1noc2nc(-c3ccccc3)cc(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)c12 22239842 XGZVIKVYBQBFIE-QFIPXVFZSA-N 457.921 5.105 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccc(Cl)cc2)cc1 22276134 OEJHDPCADQSYQF-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)cc1 22705276 YGZCTCZKZIJBQR-OAHLLOKOSA-N 469.368 7.333 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1cccc2c(Br)cccc12 22707343 XHEBDTCERBGEEA-UHFFFAOYSA-N 471.310 5.655 0 40 JKAB FC(F)Sc1ccc(Nc2nnc(SCc3csc(-c4ccc(Cl)cc4)n3)s2)cc1 23989381 HZJNQBGXVJBOJH-UHFFFAOYSA-N 499.058 7.666 0 40 JKAB CCc1sc(-c2nnc(CSc3nnc([C@H](CC)N(C)C)n3Cc3ccccc3)o2)cc1C 23994988 DKOGYZRPISJIKY-SFHVURJKSA-N 482.679 5.614 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1ccc(Br)cc1F 26089762 LIEAVCUZVSPRJG-UHFFFAOYSA-N 490.379 5.080 0 40 JKAB COc1ccc(-c2c3c4n(c(COc5ccccc5)nn4c2C(=O)Nc2ccccc2)CCCC3)cc1 26442244 RRCBHWRVFQNKPR-UHFFFAOYSA-N 492.579 5.979 0 40 JKAB Cc1ccccc1CSc1ncc(Sc2ccc(Cl)cc2)c(C(=O)Nc2ccccc2)n1 28403744 JQUIDIRKUAYLOK-UHFFFAOYSA-N 478.042 7.134 0 40 JKAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccc2c(Br)cccc12 32116748 SRSCEVVCWZAYKQ-UHFFFAOYSA-N 499.984 6.085 0 40 JKAB Cc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)c1C 33018363 RIOLIKWRGQDDCP-UHFFFAOYSA-N 480.590 6.427 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1O[C@@H](C)CC 33661162 JKILWFJWKWUGRJ-MDBUFAAASA-N 493.965 5.532 0 40 JKAB Cn1cccc1C(=O)OCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@H]1c1cccs1 33702687 DLJBXOKKWNWFDD-BEYLFMHHSA-N 465.600 5.128 0 40 JKAB COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)Nc2ccccc2)[C@@H]3c2ccc(OC)cc2)cc1 34856825 GNBYKUGSHREUBX-RWGXFCTISA-N 467.569 6.532 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)CC2)cc1 35154143 HLHDRDGMMVPWAK-UHFFFAOYSA-N 496.032 5.042 0 40 JKAB CCOc1ccccc1NC1=NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S1 35646415 IFLLMAPLFVPNDN-MOSHPQCFSA-N 469.360 6.190 0 40 JKAB O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccc(-c2c(Cl)cccc2Cl)o1 35648173 LXZQYXWKIJZSHZ-QNGOZBTKSA-N 484.408 6.046 0 40 JKAB C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N1CCC(c2nc3cc(Cl)ccc3o2)CC1 36398296 WXGBGTZXJQUTMK-GFCCVEGCSA-N 452.769 5.995 0 40 JKAB CCN1Cc2c(/C=C/c3ccccc3)nc3ccc(OC)cc3c2N(c2cccc(Cl)c2)C1 38193525 JQJPIQDBZBRUTN-WYMLVPIESA-N 455.989 6.998 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4)CC3)cc2)cc1Cl 39767979 ADLHCYQDXFWKQJ-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)n2-c2ccc(C)cc2)cc1 44086632 IIILSUWNNOAYLH-UHFFFAOYSA-N 492.442 6.649 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 44904228 AUAVMCMEBOTVSF-HXOBKFHXSA-N 491.440 5.362 0 40 JKAB COc1ccc(-c2nc(CN(c3ccccc3OC)S(=O)(=O)c3ccc(C)cc3)c(C)o2)cc1 48989238 OFTUVEVJPDAUPH-UHFFFAOYSA-N 478.570 5.371 0 40 JKAB CCOc1ccc(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4ccc(C)cc4)no3)CC2)cc1 49006516 QCKUCANIZSJQNM-UHFFFAOYSA-N 497.599 5.039 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 49908085 HJEHXQVXTICLLY-BGLPIVGWSA-N 482.605 5.462 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)cc1C 57486264 VADOTFOONCSMJA-UHFFFAOYSA-N 469.610 5.703 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)N[C@@H](C)CCc2ccccc2)nc2ccsc2c1=O 67217427 JHUPLVWTVRHLOS-KRWDZBQOSA-N 481.618 5.124 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)NCc2ccc(F)cc2Cl)nc2ccsc2c1=O 67217474 NCEMYWKTAUHRID-UHFFFAOYSA-N 491.972 5.096 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5c(F)cccc5Cl)n4ccn3n2)cc1 67260707 DFOTWCWGZAFSHT-UHFFFAOYSA-N 481.984 6.308 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)NCc1ccccc1Cl 67689370 WCDXJTNIZYPFBK-UHFFFAOYSA-N 484.408 5.160 0 40 JKAB Cc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)[C@H](c4ccccc4)C3)c(=O)[nH]c3ccccc23)cc1 69383078 YRKQQMWZFBYBBX-DEOSSOPVSA-N 479.536 5.046 0 40 JKAB CCCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 72214776 YGSUUKVVXVGOQZ-QFIPXVFZSA-N 473.639 5.457 0 40 JKAB COc1ccc(CC(=O)N(Cc2cccnc2)c2nc3c(C(F)(F)F)cccc3s2)cc1C 77099362 FWCJCBRUVSHFKD-UHFFFAOYSA-N 471.504 5.803 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2ccccc2)c1 100394668 ZGLWGSFBZVAAML-HHHXNRCGSA-N 456.586 5.528 0 40 JKAB CN1c2ccccc2C(C)(C)[C@@]12C=C(c1ccccc1)C=C(c1ccccc1)[C@H]2C(=O)c1ccccc1 102150798 TZCJSXRXUJNDMK-SHUZPENHSA-N 481.639 7.833 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4onc(C)c4[C@H](c4ccc(Cl)cc4Cl)C3=C(O)C2)cc1 102732413 GODFNYGEYJECIK-PEBXRYMYSA-N 455.341 6.906 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 108897478 OTIGFLZOVOYDKJ-JXSLOMFPSA-N 481.445 5.278 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 138991653 MHZNFQIFPKBJBE-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cc2c1OCO2 169677047 OENMPHULXSOBTB-FADWJADWSA-N 454.607 5.182 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 222488366 DJYPBULMANMHOJ-XMMPIXPASA-N 485.024 5.098 0 40 JKAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NC(C)(C)C)c1 222740900 IDCYXPWWFFJRFT-OAQYLSRUSA-N 485.628 5.221 0 40 JKAB COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)CCc2ccccc2)cc1 222842905 JWHBQVIXBFCQAK-NRFANRHFSA-N 479.020 5.057 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)c2)cc1 222966844 VIXVCGMCZCMSRC-SFHVURJKSA-N 483.033 5.819 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1 223259190 KRHYCDCUZCSUMW-MUUNZHRXSA-N 472.629 5.273 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 223317685 FKVFBPPWWQIUSO-DEOSSOPVSA-N 485.411 5.148 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 223361625 XHBJZCVLGLJGQY-QFIPXVFZSA-N 461.071 5.604 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)ccc2C)c1 223427492 ROTVKQJDHZCCHG-QFIPXVFZSA-N 464.631 5.829 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1F 223479467 YYJZYIYQKHQFAJ-NVQXNPDNSA-N 476.592 5.068 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1 223492156 WPQLIYYJKHEFLP-ZEQRLZLVSA-N 458.612 5.702 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c1ccccc1 223510646 NDXVXCDNFZSMCM-UHFFFAOYSA-N 451.032 5.175 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223815929 AAXORGYCNQGWPV-NDEPHWFRSA-N 474.620 6.071 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 223818525 WYPADMOCIRLWDH-QFIPXVFZSA-N 481.489 5.950 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 223899755 MYGBUDQPRGWKHG-OAQYLSRUSA-N 451.394 5.096 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 224019489 AUNQBLLPKMGTFR-INIZCTEOSA-N 467.462 5.808 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 224156437 OYCBAPSSISRYNE-VWLOTQADSA-N 452.664 5.403 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224184457 XBDXODOXSGSLFQ-MHZLTWQESA-N 486.656 5.545 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 224275445 LAUDOQYFZJEBOR-HXUWFJFHSA-N 451.010 5.615 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224288411 LGXGDQKVOFOUTC-AREMUKBSSA-N 477.048 5.746 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Br)cc2)cc1 224408112 WOZJDWNVGPCUNO-GOTSBHOMSA-N 493.405 5.951 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C1CC1 224488255 SPPGEKVTHCZKDB-FGZHOGPDSA-N 467.436 5.774 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)c1 224524968 GWGDMRYKAVYOPV-DNQXCXABSA-N 460.990 5.711 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224801133 KTWBUZJINLHDMU-UHFFFAOYSA-N 476.957 5.096 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224867125 MULJMKBSGNTLNI-MHZLTWQESA-N 493.047 5.446 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)ccc1F 224906345 YLKYYIANIJSARW-DNQXCXABSA-N 496.533 6.516 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225141684 YZDWOBKPOZMLCA-NRFANRHFSA-N 471.041 5.674 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 225182803 NQQIAPBCOJLEGL-DEOSSOPVSA-N 457.014 5.147 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 225186570 BYNAXMTXXRVPCX-DEOSSOPVSA-N 457.014 5.284 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 225201760 GYLDHANNYOCETG-FQEVSTJZSA-N 485.466 5.475 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 225302760 PHNWLJURKWZEEG-RUZDIDTESA-N 468.663 5.434 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C2CCCC2)N1c1ccc(OC2CCCC2)cc1 225366807 FHIXMFQMODTLLV-SVBPBHIXSA-N 472.658 6.497 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 225489902 JBBUDSXAYPBOKH-MHZLTWQESA-N 492.660 5.615 0 40 JKAB C[C@@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)C1 225523663 SGJOGBCVJZUUCQ-OAQYLSRUSA-N 455.042 6.291 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)cc1)Nc1ccccc1 225533541 YBZMQIYAVLEIGW-UIOOFZCWSA-N 485.588 5.013 0 40 JKAB CC(C)CCn1c(SCc2nc(-c3cccc(Br)c3)no2)nc2ccccc2c1=O 225535719 UCCJMOBOEGKBFD-UHFFFAOYSA-N 485.407 5.547 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)c1 225664720 RWHCXZPGQYIFQS-INIZCTEOSA-N 483.461 5.177 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)c1 225862107 BLETYJFOEWAYMS-UHFFFAOYSA-N 451.419 6.012 0 40 JKAB Cc1cc(Br)ccc1-c1ccc(C(=O)Nc2ccc(Br)cc2N)o1 226348529 BQHOOIFWZIHNCO-UHFFFAOYSA-N 450.130 5.615 0 40 JKAB CC(=O)CCCC(=O)N1CCC2(CC1)CO[C@@H]1c3oc4cc(C)ccc4c3CC(C)(C)[C@H]1C2 257225286 FFOYYODTXDDKEH-NVQXNPDNSA-N 451.607 5.769 0 40 JKAB Cc1cc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c(C)s1 257335356 YJUVPPBDAPHSPZ-VWLOTQADSA-N 477.070 5.071 0 40 JKAB Cc1ccccc1CNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 408546150 CLIGFFUTYILHCJ-UHFFFAOYSA-N 486.593 5.299 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)c(C)c1 408561525 JEZHLKHOTSSDGY-UHFFFAOYSA-N 485.005 5.116 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NC(c1ccccc1)c1ccccc1 408583338 HPGHKOPPVAUFHF-UHFFFAOYSA-N 498.648 5.046 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)c(Cl)c2)cc1 408588657 DNMUFFJYDTUEFR-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB COc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OCc1ccc(Cl)cc1 408605297 FZBJYKBBXLGSLO-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 408619637 HZHQWQTWOCOQSB-UHFFFAOYSA-N 488.993 5.180 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)Nc1ccccc1Cl 408646602 QGAWNYTWLOVYJS-UHFFFAOYSA-N 485.754 6.658 0 40 JKAB Cc1cc(C)cc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)c1 408648514 YNQLQLQSZPZUEY-SFHVURJKSA-N 479.374 5.850 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4cccc(Cl)c4C)CC3=O)cc2)cc1 408667582 ULSJNRIVJSOAHY-LJQANCHMSA-N 492.959 5.284 0 40 JKAB Cc1ccc(C(=O)[C@@H](CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408684262 NEDXSXUHVMZIFH-HSZRJFAPSA-N 485.399 5.364 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cccc(C)c2)=N[C@H]1c1ccccc1 408989192 KJPPBRVQNGCBTL-VWLOTQADSA-N 485.609 5.342 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Cl)c1OCc1ccccc1Cl 409016887 LFBCAUKNRAQLNW-YBFXNURJSA-N 466.386 6.416 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc2ccccc12 409026418 OKWDWYZSUFZLGV-UHFFFAOYSA-N 450.947 5.327 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1CC1CCCCC1 409123005 DFHVNKWOBGJJCH-ZVHZXABRSA-N 465.018 6.960 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)Oc1ccccc1Cl 409152074 JKXLSUYPOSLXKU-AWEZNQCLSA-N 465.406 5.784 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCC(=O)Nc3ccccc3)c(OCC)c2)cc1 409257909 UOBDZFIHIQVHLK-UHFFFAOYSA-N 499.405 5.876 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)c2ccccc2n1C 409344932 KCBHVFSYCAHGPH-UCQKPKSFSA-N 455.539 5.315 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)ccc2ccccc12 409348261 OKNSCBSRFYDQGD-UHFFFAOYSA-N 468.582 5.740 0 40 JKAB COc1ccccc1OCc1nnc(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n1C 409361809 QUUAACQUBGXKGW-UHFFFAOYSA-N 487.796 5.094 0 40 JKAB CC[C@H]1CN(O)[C@H]2C[C@H]1C[C@H]1c3cc(OC)c(OC)cc3CCN1CCc1cc(OC)c(OC)cc12 1772591203 LGWDUISBZIBHDP-UPSHQWCBSA-N 496.648 5.045 0 40 JKAB O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2cccc(Br)c2)cc1 650914 PISSCDDHURGLDO-UHFFFAOYSA-N 462.347 5.525 0 40 JKAB CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(=O)N(CC)CC)c1C 671166 VWXTZRAGSPUDEM-UHFFFAOYSA-N 492.597 5.592 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(OC)c2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 868925 HYJRVMRXYLIZPR-UHFFFAOYSA-N 472.950 5.318 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NC3CCCCC3)cc2c1 884766 UFKPRCULZXAWCV-UHFFFAOYSA-N 455.649 5.198 0 40 JKAB COc1ccc2cc(CN(Cc3cccs3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 884786 ACTOOKVZICADIC-KRWDZBQOSA-N 463.628 5.236 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3)n2Cc2ccccc2)cc1 916408 LMIAATKBHMEPSV-UHFFFAOYSA-N 458.587 5.199 0 40 JKAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccccc2)n1 925085 XFSLZFYOSSCYJE-UHFFFAOYSA-N 490.658 5.314 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1 925551 JBWFOGHUJZNAGO-UHFFFAOYSA-N 490.625 5.225 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccco4)c3)nc2c1 1268416 RYALCXCABWRVQH-CYBMUJFWSA-N 453.951 6.382 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@H](C)C4)cc1C 1326302 KOKCECGBZIJIFK-ZDUSSCGKSA-N 468.648 5.512 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)Cc1c[nH]c2ccccc12 1329651 YLRHFOYSYYLYTH-GDLZYMKVSA-N 498.602 5.464 0 40 JKAB O=C(Nc1cccc(Cl)c1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 1335850 ZYQLVAMCVMWYOX-UHFFFAOYSA-N 467.953 5.320 0 40 JKAB COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5ccccc5)CC4)n3n2)cc1OC 1341431 HRJBGAYCLIAIKK-UHFFFAOYSA-N 491.595 5.407 0 40 JKAB COc1cc2cc(CN(CCc3ccccc3)C(=O)c3cccc(Cl)c3)c(=O)[nH]c2cc1OC 1377574 WPIITPIJQOPGBA-UHFFFAOYSA-N 476.960 5.084 0 40 JKAB CCOC(=O)c1nn(-c2ccc(F)cc2)cc1-c1onc(-c2c(F)cccc2Cl)c1C(=O)OC 1397997 YEYZYQWNTFSWLC-UHFFFAOYSA-N 487.846 5.089 0 40 JKAB CCOc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2ccccc2)cc1 1468284 NFIGTHFMYOFVJA-UHFFFAOYSA-N 458.587 5.562 0 40 JKAB O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1Cl)c1ccc(Cl)cc1Cl 1920200 ZFVIJRBUJIPLQL-UHFFFAOYSA-N 483.576 6.893 0 40 JKAB COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc(OC)c(OC)c3)n2)cc1 2122370 FWTHNMAOHXJVIT-UHFFFAOYSA-N 481.552 5.381 0 40 JKAB biogenic CC(=O)C1=NN(c2ccc(C)cc2)[C@@H](c2ccc(F)cc2)N1c1ccc(NC(=O)C(C)C)cc1 2177845 NOUCRVCHPITSRL-MHZLTWQESA-N 458.537 5.657 0 40 JKAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[C@@H](C(C)(C)C)C3 2270811 RCNFQGBESHIIIT-MRXNPFEDSA-N 470.660 5.562 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)N1C(=N2)C(Nc2ccc(F)cc2)=Nc2ccccc21 2312643 BKKBRRVEQABHFM-MUUNZHRXSA-N 498.565 7.115 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1 2340406 XNIIXDZESVOSQS-UHFFFAOYSA-N 497.451 6.843 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2cc(C)ccc2O[C@H]3c2cccc(F)c2)cc1 2380656 NBMALYCWTAMMLK-RPBOFIJWSA-N 486.572 5.638 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(CCCc2ccccc2)c2nc3ccccc3nc12 2400021 PTXOUXDNWRNFBF-NRFANRHFSA-N 477.612 5.551 0 40 JKAB O=C(COc1ccccc1)Nc1nc2n(n1)[C@H](c1ccccc1)C[C@H](c1ccc(Cl)cc1)N2 2427061 MDPFEIKSRYWGNJ-YADHBBJMSA-N 459.937 5.095 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(C)cc1 2448899 XHZMJHVSWOJAPU-UHFFFAOYSA-N 498.696 7.142 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)Nc1ccc(Cl)cc1)CC2 3006844 BMSIBPJIBIDSBR-XMMPIXPASA-N 480.992 6.184 0 40 JKAB O=C1OC(c2cc(I)ccc2Cl)=N/C1=C/c1ccccc1Br 3025478 YDVIPKRFAUNSRT-VGOFMYFVSA-N 488.506 5.052 0 40 JKAB Fc1ccc(CSc2nnc(CSCc3c(Cl)cccc3Cl)n2-c2ccccc2)cc1 3134848 ALQBZCTXBIBPHI-UHFFFAOYSA-N 490.456 7.439 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1cccc(C(F)(F)F)c1 3189900 QGVLNVQLGIYHJV-UHFFFAOYSA-N 452.457 6.312 0 40 JKAB CC(C)C[C@H](C(=O)Nc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 3227824 DFCASPHECVECGZ-LLVKDONJSA-N 474.171 5.950 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccccc3Br)ccc21 3244698 VPEGZBLTYZSAKG-UHFFFAOYSA-N 451.320 5.372 0 40 JKAB aggregator CC(C)Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2sc3c(c2c1=O)CCCC3 3259709 NEMQEJBEZOQFDI-UHFFFAOYSA-N 480.030 5.516 0 40 JKAB Cc1ccc(C(=O)Nc2nc3ccc(SC(F)F)cc3s2)cc1S(=O)(=O)N1CCCCC1 3270349 XZEIURFQYKKQKR-UHFFFAOYSA-N 497.614 5.346 0 40 JKAB Cc1cc(-c2csc(Nc3ccc4c(c3)OCCO4)n2)c(C)n1Cc1ccccc1Cl 3311267 UXDUEFFUGKJFAH-UHFFFAOYSA-N 451.979 6.445 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)s1 3347356 ZINPXIQADAMTQS-UHFFFAOYSA-N 491.598 5.273 0 40 JKAB CCOc1cc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccc(C)c(C)c2)ccc1OCC(C)C 3368461 OZYOCYHZBCOTHS-UHFFFAOYSA-N 498.623 6.947 0 40 JKAB CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 3373424 XMZOILQGUFJQHV-UHFFFAOYSA-N 492.837 5.142 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)Cc2ccccc2Cl)c1 3422286 HIZSTZHXNBNTJY-UHFFFAOYSA-N 483.033 5.275 0 40 JKAB CCOc1ncccc1C(=O)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 3423231 LISOWJPMPMIKLY-QGZVFWFLSA-N 488.407 5.192 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)N[C@@H](C(=O)Nc1cccc(Cl)c1)c1ccc(Cl)cc1 3665313 OHJQAFPUFKZEIW-OAQYLSRUSA-N 498.193 6.175 0 40 JKAB Cc1ccc(C2=CSC(c3c(C)n(C)n(-c4ccccc4)c3=O)=NN2c2ccccc2)cc1 6142075 HHBKBTDSTLUBQZ-UHFFFAOYSA-N 452.583 5.706 0 40 JKAB O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1Cc1ccco1)NC1CCCCC1 6444640 ZRQMIGGCJJINEX-UHFFFAOYSA-N 493.555 5.091 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3nc(SCc4cccc5ccccc45)sc3c2)cc1 8438471 QAOPHWKPVPUENF-UHFFFAOYSA-N 498.673 8.173 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCC(Cc2ccccc2)CC1 8442605 RJNLOPGPHHQCRM-GOSISDBHSA-N 485.575 6.124 0 40 JKAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(F)cc2)cc1 8591671 XVORQWBRRMQUOZ-XMMPIXPASA-N 459.521 5.063 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21 8710286 HHUCMJLSUVTCKZ-NRFANRHFSA-N 455.558 5.261 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2C/C=C/c2ccccc2)CN1c1cccc(C(F)(F)F)c1 8752885 WROUATONACKNSI-JRMCHAMMSA-N 461.487 6.289 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3Cl)CC2=O)c1 8758516 DRLIEASNQVJXTM-SFHVURJKSA-N 461.949 5.276 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)c1 8831001 NIRWVBHMWKIPAX-UHFFFAOYSA-N 459.571 5.334 0 40 JKAB O=C(NC(=S)Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(Cl)c(Cl)c1 8835214 UTEVNUONVVCMOI-UHFFFAOYSA-N 492.771 6.287 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COc4ccc(Br)c(C)c4)cc3)sc2c1 8873642 XZGVXQAZURQTIL-UHFFFAOYSA-N 467.388 6.360 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(C(C)C)cc2)cc1OC 9191929 JPEHTRNFVOGXMW-HOFKKMOUSA-N 462.977 6.723 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2ccc(Cl)cc2)cc1 9309220 DKACUWPAVAZERH-UHFFFAOYSA-N 496.995 6.165 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2ccccc2)cc1 9309325 KCRAAAVDWWRWMW-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB Cc1sc2nc(CSc3ccc(Cl)cc3)nc(N(C)Cc3nnc4n3CCC4)c2c1C 9314449 FPBUKQDGHWMGPZ-UHFFFAOYSA-N 471.055 5.428 0 40 JKAB COc1ccc(OCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@H]4c2ccccc2)cc1 9319626 JBOPXQAZRXTMEQ-AREMUKBSSA-N 486.531 6.151 0 40 JKAB Cc1cc2nc(N(Cc3cccnc3)C(=O)c3ccccc3Oc3ccccc3)sc2cc1C 9323471 SRLMBETUNCMMFC-UHFFFAOYSA-N 465.578 6.947 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2[C@@H](c2ccc(Br)cc2)c2ccc(C)o2)cc1 9327475 ZUYGDLJXHCVGAZ-RUZDIDTESA-N 496.426 6.640 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N3CCC[C@@H]4CCCC[C@@H]43)n2C2CCCCC2)c1 9469353 HCZYAGZOPFYOGG-RDPSFJRHSA-N 497.709 5.677 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2nc3sc(C)c(C)c3c(=O)n2C(C)C)cs1 9506729 JCVHLXRGAVRXAD-UHFFFAOYSA-N 498.699 5.894 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCC(c2nc3ccccc3s2)CC1 9516149 ZSIQPYHIVIVTBU-UHFFFAOYSA-N 475.643 5.253 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)c1 9570261 RURTYKNGSWBNHP-UHFFFAOYSA-N 482.531 5.916 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5cc6ccccc6cc5O)nc4c32)cc1 9584070 GTUDQRFAHFAKJX-RUZDIDTESA-N 488.503 5.650 0 40 JKAB Cc1cccc(NC(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)cc2)c1C 9591974 TUKMIIKNBUKOQO-IBGZPJMESA-N 461.949 5.201 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2F)s1)c1cc(Br)ccc1Cl 9600075 KLINQYMRPTZOSH-UHFFFAOYSA-N 458.765 5.638 0 40 JKAB Cc1cccc(C)c1N1C(=O)N(Cc2cccc(Br)c2)c2ccccc2S1(=O)=O 9664597 FRNHELYSNLNCNG-UHFFFAOYSA-N 471.376 5.401 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1 9703898 XMSFBHCGQLCGMR-UHFFFAOYSA-N 450.054 6.479 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3c(oc4ccccc43)c2=O)cc1 9834419 NYPIPFDCXVUAAM-UHFFFAOYSA-N 499.592 5.878 0 40 JKAB CCc1ccc(S(=O)(=O)c2cn(Cc3ccc(Cl)cc3)c3ccc(OC)cc3c2=O)cc1 9859074 SSPXZCWIOMPWDQ-UHFFFAOYSA-N 467.974 5.107 0 40 JKAB CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Cl)c4Cl)c3)nc2c1 9892147 NDLIOMHFTPGXSA-UHFFFAOYSA-N 484.408 7.052 0 40 JKAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1)c1c[nH]c2ccccc12 9946433 GQLKEQWBGKXAHD-UHFFFAOYSA-N 497.571 5.311 0 40 JKAB COc1ccc(C2=NN(c3ccccc3)[C@H](c3cn(-c4ccccc4)nc3-c3ccc(C)o3)C2)cc1 10013381 VKROCJJYXSVPIO-NDEPHWFRSA-N 474.564 6.805 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2C3=C(CCCC3)C(=O)N2CC(=O)OC(C)C)c1 10058904 UMPFXWBRHWXZNT-NDEPHWFRSA-N 488.584 5.558 0 40 JKAB C[C@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10111885 ZQCYWJUEAIUQCJ-FQEVSTJZSA-N 480.630 5.420 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128698 BNEXEKHODNCOJF-FQEVSTJZSA-N 483.804 5.175 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc1 11852527 BDSMZAXAPSBNTH-UHFFFAOYSA-N 499.617 5.626 0 40 JKAB O=C(N(Cc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1)C12CC3CC(CC(C3)C1)C2 12360111 IMHADKRIEQXGFX-UHFFFAOYSA-N 461.993 5.322 0 40 JKAB COc1ccc(OCc2ccc(Cl)cc2Cl)c(/C=C2/N=C(c3ccccc3)OC2=O)c1 12464218 LJCCNBMOJBSHHM-CIAFOILYSA-N 454.309 5.926 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12 12474997 VAEGCLNEBCYUNN-SSEXGKCCSA-N 497.614 6.069 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc21 12546466 ZGRYCBLSLCAWSG-UHFFFAOYSA-N 489.689 6.831 0 40 JKAB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2)n2nc(-c3ccccc3F)nc2N1 12640015 BERKPNWWZMHEHV-OAQYLSRUSA-N 460.900 5.060 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)n2)cc1OC 12697238 ZTJXHLOUGFQFRR-UHFFFAOYSA-N 493.614 5.016 0 40 JKAB COc1cccc(-c2nc(CSc3nc4sccc4c(=O)n3-c3ccccc3)cs2)c1OC 12791899 CBYJQWYADAWHSM-UHFFFAOYSA-N 493.635 5.880 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)N[C@@H](C)c3ccccc3)[C@H]2c2ccccc2OC)cc1 12800224 CKFRJTNXJPFARY-KKCLFWLVSA-N 458.558 5.066 0 40 JKAB C[C@]12C(=O)N(c3cccc(C(=O)NC4CCCCCCC4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 12865606 AABPUTJUVSPQIB-LJAQVGFWSA-N 484.600 5.251 0 40 JKAB biogenic COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccccc1C(C)C)CC2 12866362 DNEOCAJPNIHDAU-SANMLTNESA-N 450.604 5.475 0 40 JKAB COC(=O)c1c(NC(=O)CSc2nc3ccccc3n2-c2ccc(OC)cc2)sc2c1CCC2 13095463 ROWOFLVRHRGPID-UHFFFAOYSA-N 493.610 5.102 0 40 JKAB O=C(O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 13148218 LTLANNXFIZWWCA-NDEPHWFRSA-N 491.547 5.385 0 40 JKAB Cc1cc(-n2c(C)cc(C(=O)Cn3cnc4sc(C)c(-c5ccccc5)c4c3=O)c2C)no1 13148814 ZUUFXXBGHPMZQZ-UHFFFAOYSA-N 458.543 5.020 0 40 JKAB O=C(O)c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)cc1 13151578 XGFFMESCQNUWFZ-UHFFFAOYSA-N 464.524 5.237 0 40 JKAB Cc1cc2cc(CN(Cc3cccs3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C 13498847 JCXNJLQHOYQXIR-QHCPKHFHSA-N 478.666 5.347 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499291 BFXIZWXIIAFEMK-HHHXNRCGSA-N 484.648 5.524 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(OC)cc2)cc1 13502372 XLKPUZNWSRJWHG-HHHXNRCGSA-N 487.600 5.326 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)c(Cl)cc12 13513001 CBQCAWKXEDBWIH-UHFFFAOYSA-N 451.947 5.389 0 40 JKAB CN(c1ccc2sc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)cc2c1)S(C)(=O)=O 13609836 RTUFTYWFSVYBBB-UHFFFAOYSA-N 499.013 5.434 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4cccc(-c5nc6ccccc6o5)c4)cc3C2=O)c(C)c1 13881507 FXMZWZVLVWHRGF-UHFFFAOYSA-N 487.515 6.165 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 13936253 QRKAGRNAKLYXDQ-UHFFFAOYSA-N 465.522 5.624 0 40 JKAB CCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 13936300 YVPWUCULKKLYKL-UHFFFAOYSA-N 453.633 5.784 0 40 JKAB O=C(/C=C/c1ccccc1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 13942673 CJQWIBRTKLFZRF-LBYOESOBSA-N 454.520 6.801 0 40 JKAB Cc1cc(C(=O)Nc2ccc(Cn3cc(Cl)cn3)cc2)c2c(C)nn(-c3ccccc3)c2n1 13960956 WTRAROKZJYIKTD-UHFFFAOYSA-N 456.937 5.188 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)c1 14278281 GTMZZAAFHBSFLP-UHFFFAOYSA-N 476.576 7.611 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2cc(C)ccc2C)cc1 14411820 SWLCCUBDAUUQIA-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB COc1ccc(OCCCC(=O)Nc2nc(-c3cc(C)n(C[C@@H]4CCCO4)c3C)cs2)cc1 15497133 DXLJOVRDCYYCPJ-NRFANRHFSA-N 469.607 5.214 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccc(Cl)cc1 15947712 GJHSOYDYVNSIIV-WHEQGISXSA-N 482.989 6.183 0 40 JKAB CC[C@H](C)c1ccccc1OCCOc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OC 16185249 TVGSQZVOGVKYSZ-JHMOUWFPSA-N 471.553 6.011 0 40 JKAB COc1ccccc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1cccs1 16694799 MVZLGQLTGZOLEX-UHFFFAOYSA-N 478.595 5.258 0 40 JKAB Cc1cccc(OCC(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)c1C 16753602 XCVAHJGWTAEFJA-UHFFFAOYSA-N 499.658 5.009 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccccc3F)nccn2n1 16842373 FSVRLGUCASMNIQ-UHFFFAOYSA-N 450.539 5.445 0 40 JKAB COc1cccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)=O)C3)c1 16890387 PPJKOPXSDUZUFV-UHFFFAOYSA-N 463.584 5.190 0 40 JKAB CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccccc2OCc2ccc(Cl)cc2)n2ncnc2N1 17086340 YPMPQHTWVXRNFG-VWLOTQADSA-N 485.975 5.116 0 40 JKAB COc1cccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)c1 19856571 WQCJGIFKBROLKV-UHFFFAOYSA-N 466.603 5.269 0 40 JKAB CCc1cc([C@H](c2ccccc2OC)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 19880729 YWGLFTSQQASXSC-VWLOTQADSA-N 463.647 5.298 0 40 JKAB CCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(Cc1ccccc1)C3 20033083 XNOXSMHBOTZVFM-UHFFFAOYSA-N 475.683 6.206 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)cc4Cl)cc3)nc2c1 20353230 NITFEQJCOASCGN-INIZCTEOSA-N 478.017 7.097 0 40 JKAB C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@@H](C)[C@@H]2[C@H]1O 20466511 RTXAFYVWLFPEQA-GEXFGRPISA-N 482.709 5.170 0 40 JKAB biogenic,in-vitro COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(C)cc1 20561931 QDGSPTLVNDSJQP-UHFFFAOYSA-N 486.018 5.208 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)Nc1ccc(N2CCCCC2)c(F)c1 21576270 BYQLIDPIQOYMCO-JLHYYAGUSA-N 469.354 6.490 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22430854 IBGRVQDVCXYZTE-LJQANCHMSA-N 456.995 5.030 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2)cc1 22540853 BSXBTJVVTGJCJP-JOCHJYFZSA-N 480.630 5.002 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(C)c(I)cc1C 22743576 IACCAVDLMRRMPC-QPJJXVBHSA-N 486.147 5.331 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@H](c1ccsc1)N1CCc2ccccc2C1 22766036 LRMQLQHMEJSZJP-HSZRJFAPSA-N 478.017 5.894 0 40 JKAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 24831525 UDDBBWAXMIAOGL-OAQYLSRUSA-N 480.593 5.707 0 40 JKAB Cc1ccc(-c2csc3nc(CSc4ncnc5c4cnn5-c4ccccc4)[nH]c(=O)c23)s1 24836180 NHRCNPXAWNLREW-UHFFFAOYSA-N 488.623 5.443 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1C(=O)N1CCCCCC1 26120682 UAQKSVRNBVZXAZ-UHFFFAOYSA-N 496.654 6.018 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1-n1cccc1 27526599 PWOCCBIDRQTHAC-UHFFFAOYSA-N 474.373 5.104 0 40 JKAB Cc1ccc(C(C)C)c(OCCn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)c1 31903632 WEBAALMZDHCXDB-QHCPKHFHSA-N 467.613 6.376 0 40 JKAB COc1ccc(C)cc1-c1csc(NC(=O)c2ccccc2OCc2csc(C)n2)n1 32772658 SMFHTIOTNPWOTP-UHFFFAOYSA-N 451.573 5.723 0 40 JKAB O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)[C@H]1CCCN1C(=O)c1cccs1 32859897 BPZCSTPLOFXIBH-MRXNPFEDSA-N 465.522 5.058 0 40 JKAB O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 33023430 RMCZOZRUZBUYOP-UHFFFAOYSA-N 490.069 5.059 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 34689635 NWBQMHKZERIMKD-UHFFFAOYSA-N 472.994 5.501 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)o2)cc1 34856782 WIRPODBUWHRIOE-UHFFFAOYSA-N 498.349 5.544 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)nnc2-c2ccc(Cl)cc2)cc1 34878965 GFNBLHYCVJGWDK-NPPFBWRTSA-N 469.054 5.929 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)C2CCCCC2)cc1Cl 34891055 HYAWDAYOFHSTKE-UHFFFAOYSA-N 485.433 5.273 0 40 JKAB CCCCc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)SC2=S)cc1 35039717 JLLGBVZQXDSQIT-HMAPJEAMSA-N 488.461 8.002 0 40 JKAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)C(c1ccccc1)c1ccccc1 35327568 GFBFNSTZXUICSG-RUZDIDTESA-N 498.966 5.986 0 40 JKAB COc1ccc2c(c1)c(C(=O)CN1CCN(c3ccccc3)CC1)c(C)n2Cc1ccccc1 36006970 GKKFYOGXJCTATK-UHFFFAOYSA-N 453.586 5.012 0 40 JKAB CC(=O)N[C@@H]1C[C@@H]2[C@@H]3CC[C@@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]2[C@@]2(C)CC[C@H](O)C[C@]12O 36020355 QJDGDXJCCNLPSN-TZEREGESSA-N 461.731 5.698 0 40 JKAB biogenic,in-vitro COc1ccc(-c2nc(CSc3nnc(COc4ccccc4Cl)n3C)cs2)cc1OC 36395521 WGIILEAJSIPMAC-UHFFFAOYSA-N 489.022 5.481 0 40 JKAB FC(F)Oc1ccc(/C=C2/CCCC3=C2N=C2N=CNN2[C@@H]3c2ccc(OC(F)F)cc2)cc1 38181327 BLHWFBFPZNZLER-MJGOQDMVSA-N 472.442 5.670 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 38556506 KFXKRAHEGMLUQB-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 44087576 BATFIFGIQVKMHT-UHFFFAOYSA-N 468.409 6.885 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 44850500 MAGMYQXCJANAQF-VWLOTQADSA-N 458.602 6.649 0 40 JKAB COc1cccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cccc(Cl)c4C)c3)cc2)c1 49421982 PBTVPHSABYXJSN-UHFFFAOYSA-N 488.975 5.335 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@H](c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)c1C 54105777 JKTLYEFDYONJBZ-NDEPHWFRSA-N 499.655 6.668 0 40 JKAB COC(=O)CN1[C@@H](c2ccc(OC)cc2OC)Nc2ccc(Br)cc2[C@H]1c1ccccc1 57054015 FPBGCCNRTQPCEY-RPBOFIJWSA-N 497.389 5.155 0 40 JKAB O=C(NC(=S)Nc1c(Cl)ccc2nsnc12)c1ccc(OCc2ccccc2)cc1 57315665 VRYBPBGZEFVGDO-UHFFFAOYSA-N 454.964 5.051 0 40 JKAB Cc1ccc2[nH]c(=O)c(C3=NN[C@H](c4ccc(Br)cc4)C3)c(-c3ccccc3)c2c1 94993241 LRPNAWKQWGGWAQ-NRFANRHFSA-N 458.359 5.705 0 40 JKAB O=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 95475095 IYNJCWWQNKMSGS-HXUWFJFHSA-N 457.401 5.479 0 40 JKAB Cc1nc(-c2cccs2)sc1CNC(=O)[C@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1 96342637 ITBFOEBBFFQUSZ-IBGZPJMESA-N 475.643 5.170 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4ccc(F)cc4)[C@@]2(C)Oc2ccc(Cl)cc23)c(C)c1 100031244 QYEBSGYSIGTBIF-UMFSSWHCSA-N 496.007 5.895 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc4ccccc34)nc3ccccc3c2=O)nc1 102209392 ZNBJYOQILUKDJJ-SFHVURJKSA-N 466.566 5.362 0 40 JKAB COc1ccc(C2=C[C@H](c3cc(Br)ccc3F)n3c(nc4ccccc43)N2)cc1 102673366 SVJHEPIAPNZWOV-JOCHJYFZSA-N 450.311 6.003 0 40 JKAB BrC1(Br)[C@H]2C[C@@]34CCCCC[C@]3(C[C@@H]21)C4(Br)Br 105027306 CQFXRXUWFPKYOI-XWLWVQCSSA-N 491.887 5.949 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)cc(Br)c1OCc1ccccc1F 107042874 SNFBWHJYDHROEH-UHFFFAOYSA-N 495.186 6.550 0 40 JKAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccccc1Cl 107856149 KZDUSUOVHYNXJA-UHFFFAOYSA-N 455.798 5.481 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 108948756 ZDJUTYJQQHHFTH-CQSZACIVSA-N 492.432 5.135 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccccc2Cl)c(C)cc1Br 138571585 RXNRCAINTSQXQR-UHFFFAOYSA-N 481.774 5.010 0 40 JKAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1ccc(Br)cc1Cl 138628094 MJFKZMIJEWZAQE-PBFVBANWSA-N 490.781 5.129 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OCc1ccccc1 215107328 XYLWRUVYVHRSHA-FSJBWODESA-N 483.948 6.303 0 40 JKAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223212056 UKSMTUOCZCYSPP-MUUNZHRXSA-N 474.620 5.705 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 223327983 AMQHGBSSOVLNSB-SFHVURJKSA-N 479.448 5.829 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223329832 KCVNITLLLVRXAF-NRFANRHFSA-N 467.462 5.397 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 223357369 WEMZJEUDXRHMIR-HXUWFJFHSA-N 451.394 5.094 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 223393636 AIMFLKKXIWUPQR-JOCHJYFZSA-N 459.030 5.366 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 223454911 QMNKDLGHVINCAF-RUZDIDTESA-N 464.606 5.002 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n(-c2cccc(Cl)c2)c1C 223524476 UDZDWSKQKZJHTA-FTJBHMTQSA-N 488.060 6.019 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 223704681 YAFUHRLNOLZDEF-QHCPKHFHSA-N 461.071 5.854 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 223714055 HUZBZFGIWVPESS-SANMLTNESA-N 497.466 6.011 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2-c2cccnc2)cc1 223791756 DCKZRLKTVJZLHI-LOSJGSFVSA-N 455.587 5.152 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223814526 UYFJGLLWRUJDPC-OAHLLOKOSA-N 483.823 5.502 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 223825921 NZWFYFNHXNNMHR-FQEVSTJZSA-N 463.021 5.902 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 223868413 OVUWCRSKEGYRCH-KRWDZBQOSA-N 463.018 5.188 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1 223873358 UGBPAYNFIQNUME-DQEYMECFSA-N 457.555 5.623 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)c(Cl)c3)ccc2C)c1 224140494 SPLWYACKTOFDQG-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 224357523 HBTLDULWJXWJKJ-RUZDIDTESA-N 495.088 5.987 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 224377634 AWOXJIDRGGKTIH-CLJLJLNGSA-N 482.609 5.871 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 224378758 DQKKXHGYLXJQKE-JWQCQUIFSA-N 474.033 6.221 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1COc1ccc(C(C)(C)C)cc1 224521234 GYWOPJHLLXDSAW-UHFFFAOYSA-N 451.994 7.176 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3cc(C)cc(C)c3)c2)cc1 224538086 LHFKHEFRWVJMPQ-UHFFFAOYSA-N 475.585 6.490 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 224617831 CLCKAWRLZPBGCU-GOTSBHOMSA-N 482.392 6.531 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224641203 NVZAQSNJQAXXIB-AREMUKBSSA-N 493.047 5.446 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224764567 HTTOQGZZETWCPP-MHZLTWQESA-N 474.670 5.393 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 224864432 AEVOVWPMLFCBTL-UHFFFAOYSA-N 498.910 5.457 0 40 JKAB Oc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225052392 VYFANWLUTHGRMX-CLJLJLNGSA-N 469.614 5.053 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 225208333 IIKUWJYHTCPYKH-SANMLTNESA-N 468.613 5.549 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 225355270 XPBYSLBFEKFSII-CLJLJLNGSA-N 499.592 6.004 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225533209 BSMCLJTVAPAOLT-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(C(C)C)c1C 225547145 BDYUASKTLZLLNV-SVBPBHIXSA-N 489.689 5.645 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1 225575452 GPPNICQBFBBHBG-XXBNENTESA-N 489.454 5.167 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 225611717 IRQYDDYAYDDXBD-GOSISDBHSA-N 471.428 6.021 0 40 JKAB COC(=O)CCc1cc(Cl)c(OCc2cccc(Br)c2)c(Br)c1 226342205 WXWGDIDIUSODON-UHFFFAOYSA-N 462.565 5.550 0 40 JKAB O=C1[C@@H]2[C@@H](c3ccccc3)N3CN([C@H](c4ccccc4)[C@@H]1[C@@H]3c1ccccc1)[C@H]2c1ccccc1 245240414 RCVDZIWSDINDPY-UBPDECEPSA-N 456.589 6.355 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@]2(OC(C)=O)[C@@H](C)OC(C)=O)C1 253614966 NNYJGPIGVZVGNC-HTYFPETESA-N 462.627 5.214 0 40 JKAB biogenic,in-vitro CC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(Br)ccc2OCC(=O)O)C1 257254478 KDFSHEIWETVFAW-TUNNFDKTSA-N 496.785 5.054 0 40 JKAB COc1ccccc1CN(Cc1c[nH]c2ccccc12)C(=O)COc1ccc(C(C)C)cc1C(=O)O 257269291 MPJDMUCLUAMPJT-UHFFFAOYSA-N 486.568 5.606 0 40 JKAB CCOc1cccc2c1O[C@](C)(CCC=C(C)C)[C@H]1C[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21 257277005 NWBGWPHLMJLKQB-DLUFEMPASA-N 485.665 6.686 0 40 JKAB Cc1ccc(C(=O)N2CCC(Cc3cccc4cccnc34)CC2)cc1NCc1ccncc1 257320868 VYYHJBQKXMLGHC-UHFFFAOYSA-N 450.586 5.645 0 40 JKAB Cc1cc2cc(C(=O)N3CCC[C@@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)ccc2o1 257333934 YDSCUEGEXQVMKN-HXUWFJFHSA-N 464.487 6.842 0 40 JKAB CCc1ccc([C@H](C)NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 260764535 JXMRDGBAVIWKLG-PMACEKPBSA-N 466.603 5.073 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccc(Cl)cc2)cc1C 260947401 VLGYHCFILYYLSW-HXUWFJFHSA-N 497.060 5.518 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Oc3ccccc3)CC2)c(C)c1 408558175 IRFUGYNVSUVXAA-UHFFFAOYSA-N 478.614 5.444 0 40 JKAB CCn1c(-c2ccc(C)c(C)c2)c(C)s/c1=N\C(=O)c1ccccc1I 408564108 XUSIJGLERPCXFX-LNVKXUELSA-N 476.383 5.507 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)/C=C/c1ccc(-c2ccccc2)o1 408571438 BBLASSYTZREXPH-BMRADRMJSA-N 470.532 6.794 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(c3cccc(Cl)c3C)S(C)(=O)=O)ccc21 408621292 QUEZMOATFXCWQJ-UHFFFAOYSA-N 469.994 5.181 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C)c(C)c2)cc1 408648255 WNXIZTXLBWMIIQ-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)c(C)c1 408675355 HTUXVKLYOQMSEY-UHFFFAOYSA-N 472.994 5.392 0 40 JKAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408678852 IOMOXSLXOUJNOJ-NRFANRHFSA-N 478.492 5.302 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nc2-c2ccccc2)c1 408696931 GIUNOQZXPYQTDN-UHFFFAOYSA-N 487.559 6.258 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(N(CC)S(=O)(=O)c3ccc(SC)cc3)cc2)cc1 408704155 YAARIICGVLJSPM-UHFFFAOYSA-N 470.616 5.275 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1 408751160 XELUUFNGXNCNBL-OALUTQOASA-N 493.654 5.830 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 408976233 FABSVSAXUWOEBO-UHFFFAOYSA-N 492.423 7.102 0 40 JKAB Cc1ccc(C)c(NCc2cc(Br)cc(Br)c2OCc2cccc(F)c2)c1 409110200 UEPVJVURNWNPDM-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)c2ccccc21 409114890 LUUXFBXXYFILLE-NHDPSOOVSA-N 486.826 7.769 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1cccc(C)c1 409124671 BYVOHDNZWGHGDY-BUVRLJJBSA-N 451.588 6.199 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC 409161114 WOYJVIDTZZWHRW-JCMHNJIXSA-N 468.575 5.248 0 40 JKAB COc1ccc(-c2s/c(=N\S(=O)(=O)c3ccc(C)cc3)n(C)c2-c2ccc(OC)cc2)cc1 409205386 BXBKQLWIEIPTQD-QPLCGJKRSA-N 480.611 5.036 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O)c1ccc(Br)cc1 409227111 XLWFOHCZTUJGIT-SXGWCWSVSA-N 470.266 5.387 0 40 JKAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C2=O)cc1 409348596 PBWFZBYRMLEIEL-XKZIYDEJSA-N 464.518 5.884 0 40 JKAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)CC3)n2)s1 585262650 OKAAJEILZNGWHX-NRFANRHFSA-N 499.681 5.340 0 40 JKAB COc1ccc(CN2CCC(Nc3nc(C)nc4sc(C)cc34)CC2)cc1Cc1c(C)n[nH]c1C 585293211 SBHQLEIFGMZNKT-UHFFFAOYSA-N 490.677 5.324 0 40 JKAB O=C(CCc1ccccc1Cl)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643570402 CZRMNKLAKJDPHP-UHFFFAOYSA-N 470.009 5.230 0 40 JKAB C[C@H]1CN(C[C@@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCN(C2CCC2)C1 1615055764 NYXQNYBLQPISJT-UQBPGWFLSA-N 477.476 5.267 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)c2ccc(Cl)c(Cl)c2)Cc2ccccc21 2037885112 ZRGQNPIQQZRVRG-UHFFFAOYSA-N 489.487 7.369 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2s1)Nc1c(-c2ccccc2)nc2ccccn12 720635 LRGHSNMKZZZEKR-UHFFFAOYSA-N 450.976 5.995 0 40 JKAB Cc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(C)c1 891436 DUIJOWOHFYHIEJ-UHFFFAOYSA-N 491.638 5.377 0 40 JKAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1c(F)cc(F)cc1Br 901816 CGEKCVVMJNMLHC-UHFFFAOYSA-N 494.239 5.527 0 40 JKAB COc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O 931551 IYMJOZMKEBSEFH-UHFFFAOYSA-N 478.017 5.898 0 40 JKAB CC[C@@H]1c2c(OCC(=O)c3ccc(Cl)cc3)nc(C)nc2Oc2c1c(=O)oc1ccccc21 1016641 JWVUNELOKASABP-INIZCTEOSA-N 462.889 5.454 0 40 JKAB Cc1ccc(CN(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccc(C)cc2)cc1 1333109 GMWKTMCKZAHADL-SANMLTNESA-N 468.532 5.255 0 40 JKAB Cc1cc(C)c(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c(C)c1 1333741 IUALTSUXMQZUFW-RUZDIDTESA-N 466.672 6.111 0 40 JKAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=O)Nc2ccccc2Cl)cc1 1335911 WCSVIGZWKVHUKU-UHFFFAOYSA-N 489.959 5.495 0 40 JKAB Cc1nc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2c3c(sc2n1)C[C@@H](C(C)(C)C)CC3 1357320 RHROKNMHSRXHEN-KRWDZBQOSA-N 481.641 5.644 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=O)Nc2ccccc2OC)cc1 1371068 AIFSEVLWXNDOJD-UHFFFAOYSA-N 471.557 5.396 0 40 JKAB COc1ccc(Cn2c3c(c4ccccc42)CCc2cc4c(OC)ccc(OC)c4nc2-3)cc1 1385146 IVOQTHMWTHHJOG-UHFFFAOYSA-N 450.538 6.029 0 40 JKAB Clc1ccc(CSc2cnnc(Cl)c2SCc2ccc(Cl)c(Cl)c2)cc1Cl 1693177 DAPJKSHQYAJFST-UHFFFAOYSA-N 496.699 8.328 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)cc3C2=O)cc1C 2068387 QWGDIFLDQKWCJY-UHFFFAOYSA-N 489.527 5.811 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3)c3cc(C)cc(C)c3n2)cc1 2079769 WUJHFAWQQVDKIW-UHFFFAOYSA-N 461.359 6.542 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccccn2)cc1 2200269 LINBZIIWGWXFPQ-UHFFFAOYSA-N 453.365 5.393 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2cccc(O)c2)cc1 2214890 RFOWROFKZVYDHN-XMMPIXPASA-N 475.928 5.257 0 40 JKAB Brc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccs2)cc1 2254956 NEGJPVXFOOJDTG-SFTDATJTSA-N 463.360 5.315 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCc3ccc(Cl)cc3Cl)ccc2c1=O 2256398 QZZNCPWKIZSGMY-UHFFFAOYSA-N 495.280 7.373 0 40 JKAB CCOc1ccc(C(=O)N2c3ccc(Br)cc3-c3c(ssc3=S)C2(C)C)cc1 2334984 JWCKHNAVUKMHBZ-UHFFFAOYSA-N 492.485 7.263 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Br)cc2)cc1 2401738 QPMUJBMCGNBMRJ-HSZRJFAPSA-N 490.353 5.352 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@@H](c2ccc(C)cc2)C[C@H](c2ccc(Cl)cc2)N3)cc1 2413764 TYLNLXPSSXJOHX-DNQXCXABSA-N 487.991 5.576 0 40 JKAB COc1ccc(Cn2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1OC 2425782 ZFZFAVBDCPNECT-UHFFFAOYSA-N 481.556 5.101 0 40 JKAB Cc1sc2nc(COC(=O)c3ccccc3Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C 2641279 HCWIEEKOJOFJMU-UHFFFAOYSA-N 473.476 5.721 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCCO3)ccc1OCC(C)C 2643447 WLVQUTHCMVAMTN-AREMUKBSSA-N 460.530 5.272 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc(OC(F)(F)F)cc1 2652590 MYSBNKSOODULIN-UHFFFAOYSA-N 489.450 5.154 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)c1C 2662934 RNMGONYPQLGOQS-UHFFFAOYSA-N 490.585 5.040 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(O)c2)n2nc(SCc3ccccc3)nc2N1 2718826 ATWOJGWRFZRNDR-HSZRJFAPSA-N 469.570 5.204 0 40 JKAB O=C1[C@@H](Cc2c[nH]c3ccccc23)N=C2c3ccccc3N=C(SCc3ccccc3Cl)N12 2964260 FDTYHAUGRCIWSQ-HSZRJFAPSA-N 470.985 5.956 0 40 JKAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccccc2-c2ccccc2)cc1 3221567 VPPRLZDBDQSLSK-NDEPHWFRSA-N 482.605 5.416 0 40 JKAB CCO[C@]1(c2cccs2)OC(c2cccs2)=C(c2cccs2)O[C@@H]1c1cccs1 3268154 QXVGMZFEPIFXBI-FGZHOGPDSA-N 458.651 7.436 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)c3ccccc3n2)cc(OC)c1OC 3272408 CNYWAABRFLSKIU-UHFFFAOYSA-N 470.569 6.477 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1cccnc1 3292639 TUHQMSCRAGFEEF-UHFFFAOYSA-N 492.048 6.147 0 40 JKAB Cc1ccc(C)c(OCCSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)c1 3301480 LWLNVACUTYFIHB-UHFFFAOYSA-N 470.520 6.136 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1 3322074 LZZQYDMYAIUSBE-UHFFFAOYSA-N 450.560 5.439 0 40 JKAB COc1cc(C(=O)N(Cc2ccccc2)c2nc3c(C(C)C)cccc3s2)ccc1OC(F)F 3336650 QTXJWACPHBYNAN-UHFFFAOYSA-N 482.552 6.877 0 40 JKAB C[C@H](NC(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)c1ccccc1 3340462 SNEYMLUEWJUTHS-YIRPMMGJSA-N 497.523 5.235 0 40 JKAB COc1ccc(-c2csc3nc(-c4cccnc4)nc(N(C)Cc4ccccc4F)c23)cc1OC 3356694 SEERNOLNBSUVPG-UHFFFAOYSA-N 486.572 6.213 0 40 JKAB O=c1c2ccccc2nc(SCc2c(Cl)cccc2Cl)n1Cc1ccccc1Cl 3357483 SSLGXELKIAKYJB-UHFFFAOYSA-N 461.801 6.697 0 40 JKAB COc1ccc(C(=O)Nc2cccc(C)c2C)cc1S(=O)(=O)Nc1cc(Cl)ccc1Cl 3437915 QGBLSTAEOHRIJR-UHFFFAOYSA-N 479.385 5.672 0 40 JKAB Clc1ccc(Cl)c(SCCSc2nc(C3CCCCC3)n(-c3ccccc3)n2)c1 3451300 QMNYWECYIUDSCP-UHFFFAOYSA-N 464.487 7.506 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1cccnc1 3865080 QZJIDEFRERTWOZ-JIDCKBLQSA-N 465.615 7.220 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c(Cl)c1 4122086 GJFZQFOCRSJXQB-UHFFFAOYSA-N 495.879 5.923 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccco1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6135515 ZOSOCRBSGZKFOX-UHFFFAOYSA-N 477.586 5.100 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(F)cc3)cc12 6321870 JGFNBDHMPYPYJI-UHFFFAOYSA-N 463.553 5.822 0 40 JKAB Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c12 6444136 HBDCGQZNMQZFRW-AREMUKBSSA-N 482.632 5.007 0 40 JKAB CC(=O)O[C@H]1CC[C@](C)([C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@@H](C)CCCC(C)C)[C@H]2C(=O)O)C(=O)C1 8387003 XAJFPZPUIZSONS-JERCDRQRSA-N 462.671 6.283 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 8426750 AHPPKNAARAHSEJ-JTHBVZDNSA-N 488.212 7.307 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1cc(Cl)ccc1Cl 8442776 GLANMOYHPRMVTJ-UHFFFAOYSA-N 484.330 6.299 0 40 JKAB Cc1ccccc1N1C[C@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O 8755556 CTKINEFVTLFIJY-JOCHJYFZSA-N 466.585 5.307 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc(-c2cc3ccccc3oc2=O)c1 8832385 KYXFKGVXGCDEFH-UHFFFAOYSA-N 453.538 6.525 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(C)cc3C)CC2=O)cc1 8871532 NHMBIUDKNKYPNB-QHCPKHFHSA-N 483.612 6.041 0 40 JKAB CCCCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 9085868 OQZQVVBLRPEWEC-LMSSTIIKSA-N 454.614 7.405 0 40 JKAB O=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1 9191503 VKHXIYZYPNKDMO-UHFFFAOYSA-N 461.390 6.020 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccccn4)nc13)O2 9237541 GKULQQPOEAQOME-JOCHJYFZSA-N 491.942 5.620 0 40 JKAB Cc1nc2c(-c3ccccc3)c(C)nn2c(SCC(=O)c2cccs2)c1Cc1ccccc1 9291813 YHTACIHUNSAOCV-UHFFFAOYSA-N 469.635 6.640 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2 9391599 CMELXGHVHYQTEV-UHFFFAOYSA-N 471.369 6.142 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)NC1CCCCC1 9416428 WFSZMNHGGRMBAP-UHFFFAOYSA-N 466.994 5.061 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@H](C)Oc2ccc(F)cc2)o1)c1cccc2ccccc12 9448220 ZRFYIJZDGMAWNR-HOTGVXAUSA-N 451.523 5.471 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cccc(OC(F)F)c1 9540060 DVPLLSYPAZOYIQ-UHFFFAOYSA-N 482.892 5.003 0 40 JKAB COc1ccc2cc(COC(=O)c3ccccc3OCc3c(C)noc3C)c(Cl)nc2c1 9619620 HWAJAODVYGEZMX-UHFFFAOYSA-N 452.894 5.438 0 40 JKAB Cc1nc2cc(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)ccc2n1-c1ccccc1 9632170 QGEVOIKVEOPIAY-UHFFFAOYSA-N 454.313 5.436 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)NCCc1cccs1 9670938 ZOPQWESCTSDLEZ-UHFFFAOYSA-N 490.441 5.149 0 40 JKAB O=C(c1ccc(Br)s1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 9829726 VSKYRFHJLVAFCG-UHFFFAOYSA-N 474.361 5.091 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)c1 9834622 IGPXHIULOJIMQE-UHFFFAOYSA-N 459.527 5.132 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)CSCCOC(c2ccccc2)c2ccccc2)cc1 9882693 BNWRAWBGGZZGSP-UHFFFAOYSA-N 476.642 5.647 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3cccc(-c4nnnn4C4CC4)c3)c3cnn(C(C)C)c3n2)c(C)o1 9893456 AHEJJUGNYVBNSU-UHFFFAOYSA-N 482.548 5.130 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(Nc4cccc(F)c4)s3)cs2)cc1 9910326 MJCZPSBIURFAGB-UHFFFAOYSA-N 471.608 5.659 0 40 JKAB Cc1cccc(NC(=O)CNc2nc(Nc3cc(C)cc(C)c3)nc(Nc3cc(C)cc(C)c3)n2)c1 9933725 FFXYGZRZZCCRFM-UHFFFAOYSA-N 481.604 5.952 0 40 JKAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cn(Cc2ccccc2)nc1-c1cccs1 9996203 NJXYJYDAAPUTFZ-UHFFFAOYSA-N 494.624 5.897 0 40 JKAB Cc1cc(C(=O)Nc2ccc(CSc3ccccc3)cc2)ccc1NS(=O)(=O)c1ccccc1 10314850 ILMNHSMFVCUOOU-UHFFFAOYSA-N 488.634 6.340 0 40 JKAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 11866725 MLYIIBWJQFUKAW-NRFANRHFSA-N 485.964 5.958 0 40 JKAB CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C 11867390 GIARPTIUGIJZTK-OAQYLSRUSA-N 481.545 5.376 0 40 JKAB biogenic COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(C(C)C)cc2)cc1OC 12273730 YSPYAZQWMAHCGT-QDPGVEIFSA-N 458.558 6.078 0 40 JKAB COc1ccc(CCN(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12483118 CCXQYMDZNAMVSF-NDEPHWFRSA-N 490.669 5.561 0 40 JKAB COc1ccc(C(=O)NCCSCc2ccc(Br)s2)cc1OCc1ccccn1 12522785 FXTWDSRXWGSKER-UHFFFAOYSA-N 493.448 5.156 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[P@](=O)(N1CCCCC1)/C(=C1/N(C)c3ccccc3C1(C)C)C=N2 12524685 VLBBUHQOYMGWMF-JFRPFTKJSA-N 485.572 5.925 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)C3c4ccccc4Oc4ccccc43)c2)c(C)c1 12546636 BMGOKOGVOGCQQZ-UHFFFAOYSA-N 498.604 6.289 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@H](c4ccccc4)c4ccccn4)c23)C1 12557364 XJYBPYDBRLGFSK-NIYFSFCBSA-N 485.657 5.245 0 40 JKAB C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1F 12644211 ZWZHFQLANNNVBF-STQMWFEESA-N 482.412 5.455 0 40 JKAB O=C(Cc1ccsc1)Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12680721 KFTVVUSDFXCCSL-UHFFFAOYSA-N 490.050 5.374 0 40 JKAB Cc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1 12716538 DAVRCMYMOLYAJC-AREMUKBSSA-N 462.615 5.528 0 40 JKAB O=C(COc1cccc2c1CCC[C@H]2O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 12747959 DVKHCFDYHADXIE-JOCHJYFZSA-N 484.474 5.345 0 40 JKAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)N[C@H](c1ccccc1)c1cccs1 12759067 BJPSWVDDULSZMD-LJQANCHMSA-N 485.432 5.294 0 40 JKAB Cc1nc(CSc2ccccc2C(=O)OCC(=O)N(Cc2ccccc2)CC(F)(F)F)cs1 12938767 WDEMCNALMHRRFG-UHFFFAOYSA-N 494.560 5.492 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 13063617 PDYVCCZSHLORPF-HSZRJFAPSA-N 484.533 5.288 0 40 JKAB c1ccc(CN2CCC(Nc3nc(-c4ccccn4)nc4scc(-c5ccccc5)c34)CC2)cc1 13098049 DFBITAKYNGJBTJ-UHFFFAOYSA-N 477.637 6.497 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)o1 13113163 OCACOEJQAIDQAF-HXUWFJFHSA-N 475.595 5.718 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1 13120341 ULOZGDKQJPTYNV-IBGZPJMESA-N 470.598 5.253 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c2n1 13148748 YQAULTLGTFUSHN-UHFFFAOYSA-N 463.670 6.540 0 40 JKAB Cc1ccc(P(=Nc2ccc(I)cc2)(N2CCCC2)N2CCCC2)o1 13301977 DDKJPNGUQQUDNY-UHFFFAOYSA-N 469.307 5.372 0 40 JKAB Cc1c(C)c2cc(Cl)c(OC(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)cc2oc1=O 13513281 BXMDSCCWHIZZGQ-XMMPIXPASA-N 491.927 5.636 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccc(Cl)cc1Cl 14070127 JXYSOQNROXAUCL-UHFFFAOYSA-N 455.798 5.964 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1 14274235 WURFKRICYUPBJD-UHFFFAOYSA-N 493.592 5.435 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)C(c1ccccc1)c1ccccc1 14275385 SMQJAZZIJASWIP-UHFFFAOYSA-N 493.657 6.286 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(F)c4)cc3n2)c(C)c1 14275856 HGJKDOCVWDDHAK-UHFFFAOYSA-N 490.608 5.149 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccc(OCc2ccccc2)c1 14291002 VXBQDAYNHPWYHD-UHFFFAOYSA-N 497.620 5.542 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4cccc(Cl)c4)no3)nnc2-c2ccncc2)cc1 14636874 JLNKYORPHCCEQY-UHFFFAOYSA-N 490.976 5.724 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)c2ccccc21 15109103 JWPBHHJTNHSQGQ-UHFFFAOYSA-N 491.522 6.058 0 40 JKAB CCCCc1ccc(NC2=C[C@H](c3ccc(Cl)cc3)N(c3ccc(CCCC)cc3)C2=O)cc1 15304741 OCCSBXJLHLLLHX-GDLZYMKVSA-N 473.060 8.109 0 40 JKAB Cc1ccc(N2CC(=O)N(c3ccc(Br)cc3)[C@@H](c3ccc(C(C)C)cc3)C2=O)cc1 15413361 PNMBZPOKZXWQQD-VWLOTQADSA-N 477.402 6.002 0 40 JKAB O=C(Nc1ccc(F)cc1)Nc1ccc(Cc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)cc1 16401928 YXOPWJWHSQIEMS-UHFFFAOYSA-N 472.495 6.844 0 40 JKAB C[C@@H](NC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)N[C@H](C)c2ccccc2)c1)c1ccccc1 16576896 DYXOACWCAQSKTG-FGZHOGPDSA-N 486.660 6.278 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)c1 17026323 LMVAOCHLLBYVME-UHFFFAOYSA-N 471.561 5.902 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccn2)n2nc(SCc3ccccc3F)nc2N1 17243340 VEIKHWYMIPVPOA-QFIPXVFZSA-N 472.549 5.032 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)cc1 17307890 JUWZSZWPXUFKNX-UHFFFAOYSA-N 487.560 5.684 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 20105790 QVSQCCADOOHNBB-MHZLTWQESA-N 470.594 5.340 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccccc1 20108705 DJCVTLZBWOROII-QHCPKHFHSA-N 456.995 5.658 0 40 JKAB Cc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20347248 DRPYSUBYZAMKRK-UHFFFAOYSA-N 489.619 5.795 0 40 JKAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc(C)cc1 20451663 SCBYXJXGDPIEKW-QFIPXVFZSA-N 483.461 5.111 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 20461828 KJQMSIURSCFNPW-UHFFFAOYSA-N 482.414 5.061 0 40 JKAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 20489284 CTLBLUCISFLNAD-VWLOTQADSA-N 460.574 6.041 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nnc(-c2ccc(F)cc2)c2ccccc12 20883457 SFNYOZLNETVLFJ-AWEZNQCLSA-N 467.953 6.217 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(-c2ccc(C)c(Cl)c2)o1 21580689 PBWJENASPNUMBI-UHFFFAOYSA-N 457.917 6.713 0 40 JKAB CCCCn1nnnc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 22109655 ZUKUVTSDSZWAIV-UHFFFAOYSA-N 484.815 6.023 0 40 JKAB CCOc1cc(CNn2c(C)n[nH]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22112395 DUQGARAEAIBTBD-UHFFFAOYSA-N 473.813 5.931 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1cc(Cl)cc(Cl)c1 22273489 DVCGAXCYUFZUSR-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB CC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc2c1=O 22357498 ZTIHBINCDVWEKP-MOPGFXCFSA-N 457.599 6.154 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2ccccc2Cl)C1 22635319 NGIPJBPBDXMEMH-INIZCTEOSA-N 490.069 5.076 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc(-c2nc3ccccc3o2)c1O 22707991 BQZDOHXDQUEZBF-UHFFFAOYSA-N 472.353 5.942 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1 22743220 GRLVBAFIKVBSBE-QHCPKHFHSA-N 485.628 5.488 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)COc2cccc(C)c2C)cc1 22743645 OYJSFERKLHRFHG-UHFFFAOYSA-N 486.395 6.399 0 40 JKAB COc1ccc(-c2nn(-c3cc(Cl)cc(Cl)c3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 22820192 VFNXPVXPSAMEAN-UHFFFAOYSA-N 499.394 6.856 0 40 JKAB CN1CCN(CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@@H]3[C@@H]2c2ccc(Cl)cc2)CC1 22918357 ZGYQVMZTTCMRKW-VHPZCLMNSA-N 497.470 5.364 0 40 JKAB CCOc1ccc([C@H](CNC(=O)c2oc3cc(C)ccc3c2C)c2c[nH]c3ccccc23)cc1OC 27794270 ZCHQNVOZDYNJKB-QHCPKHFHSA-N 482.580 6.500 0 40 JKAB CC(=O)Nc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N(C)Cc3ccccc3)C[C@H]2C(C)C)cc1 30880104 DLXXLTNUQDNREI-NSVAZKTRSA-N 489.660 5.278 0 40 JKAB biogenic,in-vitro CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C(C(F)(F)F)C[C@@]2(O)C(C)(C)C)cc1 32100856 QNRKLPFMNZWAPE-XMMPIXPASA-N 462.512 5.277 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1cc(Cl)ccc1Cl 32126584 XNAMVCZEFVFZNA-UHFFFAOYSA-N 492.387 7.082 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 32127426 ILBVMWRYVSDVPP-UHFFFAOYSA-N 467.550 6.092 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@@H]1c1ccco1 32616870 CJGGBONXMJPPMC-HXUWFJFHSA-N 490.357 5.638 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccccc4Cl)cc3s2)cc1 33018465 ARXSPQRBZFOWAH-UHFFFAOYSA-N 499.017 6.333 0 40 JKAB CSc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(C)c4)sc3c2)c1 33018994 LNSIMEKWLULHNJ-UHFFFAOYSA-N 494.667 6.701 0 40 JKAB O=C(CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)c1ccc(F)cc1 33366943 CVQFFRYJZUJWPJ-UHFFFAOYSA-N 472.566 6.228 0 40 JKAB Cc1c(Cl)cccc1NCc1ccc(OCC(=O)Nc2ccc(Cl)cc2)c(Br)c1 33538259 NHSHBFBAGCZRCA-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/C(=O)N(c3cccc(C)c3C)C(=O)N=C2O)cc1OC 33719055 BRUDMQFWRSVSSV-NGWPFTMJSA-N 456.926 5.649 0 40 JKAB Cn1nc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1C(=O)Nc1nc(-c2ccccc2)cs1 36617906 ITTFAPQDKHPTOM-UHFFFAOYSA-N 486.582 5.172 0 40 JKAB COc1ccc(C(=O)Nc2nc(C)cs2)cc1NC(=O)COc1ccc2oc3ccccc3c2c1 40150658 DSGRPORDUPQPPR-UHFFFAOYSA-N 487.537 5.629 0 40 JKAB FC(F)(F)Oc1ccc(-n2c(-c3ccc(Cl)c(Cl)c3)cnc2SCc2ccccc2)cc1 44088075 DSLBYZQAEWOPSR-UHFFFAOYSA-N 495.353 8.037 0 40 JKAB CCc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 44904272 SMCRUPXLKPNHTC-AREMUKBSSA-N 464.631 5.348 0 40 JKAB O=C(O[C@H](c1ccccc1)c1ccncc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 48309270 OEFSNPMTSANKHA-OAQYLSRUSA-N 475.898 5.698 0 40 JKAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1c2ccccc2CCc2ccccc21 54172785 AVMAIJBMILQULP-UHFFFAOYSA-N 465.519 5.291 0 40 JKAB O=C(N[C@H](c1ccccc1)c1ccc(Cl)cc1)[C@H](c1ccccc1)c1cc(Cl)ccc1O 59483625 DQKBBFCGYVIECC-CLJLJLNGSA-N 462.376 6.737 0 40 JKAB Cc1nn(C)c(-n2cncn2)c1NC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 62620517 KHENKHPZYAIGNH-UHFFFAOYSA-N 485.551 5.444 0 40 JKAB CN1c2cc(Cl)ccc2-c2nc(SCc3ccc(C(C)(C)C)cc3)ncc2S1(=O)=O 67260199 SUVULTTVXIXQPB-UHFFFAOYSA-N 460.024 5.525 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1 67689917 DWZFKUAMGFROSV-UHFFFAOYSA-N 481.618 5.719 0 40 JKAB COc1cccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)c1OC 100616999 ZRTMYRLALYMHGS-UHFFFAOYSA-N 496.567 5.283 0 40 JKAB COc1ccc([C@H]2CC3=Nc4nc(C(F)(F)F)nn4[C@H](c4cc(F)cc(F)c4)C3=C(O)C2)cc1 102667560 UZXIHFNSOLVOFR-FKIZINRSSA-N 476.405 5.649 0 40 JKAB COc1ccc([C@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@]32c2ccccc2)cc1 102704683 DYWADYLSDWXVEG-WWDWLDGVSA-N 476.532 5.068 0 40 JKAB COc1cc([C@@H]2C3=C(O)C[C@@H](c4ccc(O)cc4)CC3=Nc3c2c(C)nn3-c2ccccc2)ccc1O 102718996 LPUDVUJEPXJHEX-MMTVBGGISA-N 493.563 6.208 0 40 JKAB CCc1ccc(N2C(=O)C[C@H](N(Cc3cccc(Cl)c3)C(=O)c3cccc(F)c3)C2=O)cc1 102834804 UAJFAMWPSDNXGK-QHCPKHFHSA-N 464.924 5.016 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 107042654 UDUZYBAOGWPKDX-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCc1ccc(F)cc1 107042765 XHDQCNVFGUSRFN-UHFFFAOYSA-N 468.725 6.580 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cc1)[C@H]1C[C@H]2CC[C@H]1C2 108897488 OTIGFLZOVOYDKJ-VCAMNPENSA-N 481.445 5.278 0 40 JKAB CN1C(=O)/C(=C/c2cn(Cc3ccccc3Cl)c3ccc(Br)cc23)N(C)C1=S 111671738 HYACVICASINLFT-OCKHKDLRSA-N 474.811 5.135 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccc2ccccc12 222843973 AYIACKICJOOEHS-UHFFFAOYSA-N 464.974 5.005 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 222983386 ZWZQSTYSKPYMFL-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1Cl 223177498 CVCJPDIRYYYTPM-VWLOTQADSA-N 483.439 5.621 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223574196 XOIWQNNFZMQQDQ-NRFANRHFSA-N 499.866 6.056 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 223583791 VWVRXMRPCMOZHG-OAQYLSRUSA-N 479.448 5.711 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 223918835 GZLQRUSVLLWOEB-INIZCTEOSA-N 451.394 5.049 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223933347 AGCZFRGKGSQQPT-QFIPXVFZSA-N 499.866 6.058 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C 224199232 PWHBQAZNCZZRJL-RUZDIDTESA-N 479.020 5.194 0 40 JKAB Cc1ccc([C@H](NC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)c2ccccc2)cc1 224222312 WBBRJSMKHWVWGK-MIKFSWKUSA-N 450.538 5.573 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1cccc2ccccc12 224305904 BSNBWPNVELCXCB-UHFFFAOYSA-N 486.999 6.043 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224389531 FBJRYRVKZWYHOG-GOSISDBHSA-N 481.489 5.974 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1cccc(OC)c1 224594309 XOOMXWCWCQCFFR-DHZHZOJOSA-N 486.612 5.144 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccccc3)o2)N1c1ccc(Oc2ccccc2)cc1 224649354 OWZBDBPFJSSDOG-FQLXRVMXSA-N 489.600 7.311 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cc(C)n(C4CC4)c3C)cc2)cc1 224697465 YVKWYRDXUKPWSE-WDYNHAJCSA-N 494.664 7.113 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224813199 SDFKHYJVJLUICV-NDEPHWFRSA-N 472.629 5.101 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 224818987 UGTAVOXBWZFFAW-UHFFFAOYSA-N 478.658 5.248 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224832129 CMHNUUNPFFJGQF-UHFFFAOYSA-N 472.994 5.120 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(OCc4ccccc4)cc3)o2)cc1 224919641 DOJRQQWSORNDNM-UHFFFAOYSA-N 490.559 7.239 0 40 JKAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl 224931443 BTAHWQLDVIMVSY-UHFFFAOYSA-N 498.259 5.205 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224951613 AUQAWDUGFTWMMO-UHFFFAOYSA-N 467.750 6.985 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224962337 LQPDKWLGBIZHGT-NDEPHWFRSA-N 488.603 5.212 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 225048266 PULPLDDCNBZWJS-UXHICEINSA-N 461.071 5.853 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCc1ccc(OC)c(OC)c1 225061669 NURLQJJEFFJXPF-RUZDIDTESA-N 480.649 5.201 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 225178342 VRENAMZZXDHSHQ-VWLOTQADSA-N 471.041 5.592 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 225214003 YZORWBRHYCNPEB-JKSUJKDBSA-N 468.997 5.183 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 225247666 OWQHNFCBRAQJJW-SJORKVTESA-N 451.394 5.013 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 225272253 MXKBOEKSSAMLAO-MSOLQXFVSA-N 465.421 5.321 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225291265 BHJXNMOVTZCJKJ-PMERELPUSA-N 482.668 5.935 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)nc1 225337585 SYTSDFJTNZTDPO-IZZNHLLZSA-N 469.614 5.540 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1cc(C)cc(C)c1 225352311 JMXBPTPQJRECQG-SANMLTNESA-N 450.623 5.111 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(C)cc1 225620943 HKPKBFYSBJECLG-VWLOTQADSA-N 481.061 5.517 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225917588 YYMKOKOXFGYRNC-FQEVSTJZSA-N 490.677 5.450 0 40 JKAB CC(C)O[C@@H]1CCCC[C@@H]1OC(=O)NCCCCCCNC(=O)O[C@@H]1CCCC[C@H]1OC(C)C 250595659 ZTDMMRNZJKKLCG-YCAMKHIRSA-N 484.678 5.472 0 40 JKAB O=C(N1CCC[C@H](c2cccc(-c3ccccc3F)n2)C1)C1(c2ccccc2F)CCOCC1 257202452 ALVICYYJHXJGAD-FQEVSTJZSA-N 462.540 5.481 0 40 JKAB O=C(O)COc1cc(F)ccc1-c1cc(-c2ccc(Cl)cc2)n(CCc2ccccc2)n1 257210911 BWQFRLAFQLCXDL-UHFFFAOYSA-N 450.897 5.716 0 40 JKAB CC(C)CC(=O)N1CCN(C(=O)c2ccccc2Nc2ccccc2)C[C@H](Cc2ccccn2)C1 257311175 UIHHKQZRVUBXFE-HSZRJFAPSA-N 470.617 5.015 0 40 JKAB COc1ccccc1-c1cccc(CC2(C(=O)NCCN(C)C3CCCCC3)CCOCC2)c1 257329361 XJQDTETWOPQWMN-UHFFFAOYSA-N 464.650 5.082 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)c1nc([C@H]2CCCN2C(=O)c2ccccc2)n2ccccc12 306136363 PRDLEUUKSMFEFM-JOCHJYFZSA-N 492.501 5.260 0 40 JKAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2c(Cl)cccc2Cl)CC1 408558354 QSSQBKZUROOUHO-UHFFFAOYSA-N 491.824 5.085 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Br)ccc1OCc1ccccc1F 408604663 FGAIIBZBMQFKEI-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)C(=O)c2c(-c3ccc(C)cc3)cc3ccccn23)cc1 408677094 PZIDGRJHSHHPST-UHFFFAOYSA-N 454.526 5.693 0 40 JKAB O=C(Nc1ccccc1F)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408696833 CJSXDTACWMNPTK-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2cccc(C)c2)cc1 408699187 RZODBPCZRHQYIB-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 408776163 URDKFTAEODHOHW-LJAQVGFWSA-N 480.589 6.505 0 40 JKAB Cc1ccc(C)c(-c2nc(Nc3ccc(I)cc3)sc2CC(=O)O)c1 408894548 JOJHATXKFGFLPT-UHFFFAOYSA-N 464.328 5.402 0 40 JKAB C[C@@H](NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 409003082 DCBYIXSPROYQJD-QGZVFWFLSA-N 477.413 5.062 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc(Sc3ccc(Cl)cc3)s2)C1=O 409021481 JSMLBEHQFRFGIX-UNOMPAQXSA-N 484.002 5.393 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)cc1 409105453 JSMJPWNKADJMMT-HMAPJEAMSA-N 493.972 5.031 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N1Cc1ccccc1F 409107307 RTOQUNSKIOCBQJ-WSDLNYQXSA-N 471.315 5.804 0 40 JKAB Cc1ccc(Cl)cc1NCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 409119596 QEAIIEFNYFZKAA-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCOc1cc(CNc2ccccc2C)cc(Cl)c1OCc1ccc(Br)cc1 409120519 WQROABDRXBAZGH-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1cccc(C)c1 409147972 XHIHKMWPNKBILU-ZXVVBBHZSA-N 487.621 6.642 0 40 JKAB Cc1ccc(OCc2nn(CC(=O)Nc3ccc(Cl)c(Br)c3)c(=S)o2)cc1 409169810 RRNWAZYSLJCAOG-UHFFFAOYSA-N 468.760 5.148 0 40 JKAB CCCCOc1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1 409173994 OYPSEUDCKRSSLG-WJOKGBTCSA-N 476.620 7.540 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1Cc1ccccc1 409196997 ZJKKLZCZQFIYQQ-CIAFOILYSA-N 453.325 5.665 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)c(Br)c2)C1=O 409220744 FFJDZVLAZJKZHH-DEDYPNTBSA-N 476.392 5.409 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C)c1ccc(C)c(C)c1 409389288 OEOVPALTTKJMQN-UHFFFAOYSA-N 487.021 5.416 0 40 JKAB CCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OCC)n(Cc2ccccc2OC)n1 585263472 ULVISIWXZHDSTN-UHFFFAOYSA-N 486.568 5.699 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)CC1 585280750 SBJNHYCLXBUXCL-UHFFFAOYSA-N 491.676 5.762 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(Cc3ccccc3Cl)CC2)C(=O)N1 643579336 ZHWWIZACRQGSOD-VWLOTQADSA-N 483.096 6.259 0 40 JKAB O=C(C[C@@H]1Cn2c(nc3ccccc32)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)c(Cl)c1 1548338233 NAKAQLWKVDNTPN-QGZVFWFLSA-N 479.367 5.535 0 40 JKAB CC1=CC(C)(C)N2C(=O)[C@]3(C=C(c4ccccc4)N(c4ccccc4)C(=S)N3)c3cc(C)cc1c32 1857624861 XPBNWCJXTLCFBU-PMERELPUSA-N 477.633 6.168 0 40 JKAB CC(C)(C)c1ccc(CCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)O)cc1 2037873250 JNTFVRIVLIJYIO-UHFFFAOYSA-N 457.618 5.717 0 40 JKAB CC1(C)CCC[C@](C)([C@@H]2CC[C@@]3(C)[C@@H]2[C@@H](O)C[C@H]2[C@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@@]23C)O1 2061000842 PVLHOJXLNBFHDX-YFBVMHLZSA-N 460.743 6.741 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccccc2)cc1 648245 CJBSCSJZPDGWKK-UHFFFAOYSA-N 480.593 6.039 0 40 JKAB O=C(N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 836772 YBHFHNAMYQZDBP-AWEZNQCLSA-N 471.624 5.406 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1 890604 TXTYJTCZPVGXEV-UHFFFAOYSA-N 453.873 5.555 0 40 JKAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccncc1 905165 YUROQKDSGXJNRL-UHFFFAOYSA-N 465.966 5.112 0 40 JKAB O=C(c1ccc(F)cc1)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2-c2ccccc2)cc1 1018163 DMVCILPXMJHWJO-UHFFFAOYSA-N 461.496 6.162 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccc(Cl)cc1 1320624 LCNJWZDMKLNDQJ-HSZRJFAPSA-N 460.744 5.654 0 40 JKAB CCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1OCC)CCc1ccccc1-3 1828746 KRTZXKDNXPXCJC-UHFFFAOYSA-N 462.640 6.504 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(Cl)c(C)c4)c3)nc2c1 1863560 GINUHVHLYWNLEP-HNNXBMFYSA-N 483.395 7.641 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCc1ccc(OC)cc1 1896419 BWHSAJFCYOPCOG-UHFFFAOYSA-N 486.564 6.470 0 40 JKAB biogenic CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)c2C(N)=O)C1 2092705 IQZUSYOLGPDBMA-FDDCHVKYSA-N 478.683 6.470 0 40 JKAB COc1ccc(CSc2ncnc3c2sc2nc(CC(C)C)c4c(c23)CC(C)(C)OC4)cc1 2235715 DCLYGESTUWZZFZ-UHFFFAOYSA-N 479.671 6.590 0 40 JKAB CCOc1cc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)ccc1O 2353164 BGQJBVPGMARNAX-SANMLTNESA-N 499.563 5.311 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1ccc(Cl)cc1 2430260 IHOLVIBBSOWKJF-FQEVSTJZSA-N 490.781 5.569 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)Sc3ncc(C(F)(F)F)cc3Cl)ccc21 2643023 IJNCXEHQJAVWTK-ZDUSSCGKSA-N 477.939 7.001 0 40 JKAB COc1cccc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2C)c1 2645333 RTWLCDQFXHJCSA-UHFFFAOYSA-N 465.962 5.087 0 40 JKAB Cc1noc(C)c1C(=O)O[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 2658993 VIMGOIUOBWIRJM-SFHVURJKSA-N 452.816 5.500 0 40 JKAB CCc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)c1 2951343 XMGXXBXXTIAKJR-GFMRDNFCSA-N 454.349 5.699 0 40 JKAB Cc1ncc(CO)c2cc(C(=O)Nc3ccccc3Cl)/c(=N/c3ccc(F)c(Cl)c3)oc12 2955506 KYUIMPTZRXIFFV-NFFVHWSESA-N 472.303 5.559 0 40 JKAB O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1cc(C(F)(F)F)ccc1Cl 3239880 JFSIGFUOAJTJAX-GXDHUFHOSA-N 471.909 6.204 0 40 JKAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(SC(F)F)cc1 3273591 WHRAANBGVVASAR-UHFFFAOYSA-N 479.508 5.650 0 40 JKAB CCn1c(S[C@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)nnc1-c1ccccc1OC 3317802 FKRREQATWWOAJT-DEOSSOPVSA-N 472.614 6.063 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c2ccccc2)c1 3363190 ZBBVHCLJINUJIJ-BDYUSTAISA-N 496.563 5.161 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc4ccccc4c3)n2-c2ccc(Cl)cc2)cc1 3364361 FPSWVPRCELCUNS-UHFFFAOYSA-N 485.996 6.725 0 40 JKAB Cc1ccc(OC(=O)CCCSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 3442477 JIRTXTPNTPRMDB-UHFFFAOYSA-N 463.990 6.374 0 40 JKAB COc1ccc(CCNC(=O)C[C@H](c2ccccc2)c2cc(Br)ccc2O)cc1OC 3633577 ZICXPYRKXVVYRC-HXUWFJFHSA-N 484.390 5.053 0 40 JKAB biogenic CC(=O)Nc1cc(-c2ccc(F)cc2)nn1-c1nc(-c2ccc(Br)cc2)cs1 3765749 MUWQKLZOLBIBLB-UHFFFAOYSA-N 457.328 5.523 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)[nH]c2cc3[nH]c(-c4ccccc4)c(C(=O)OCC)c3cc12 3844546 LOWUVYCJKOYUPD-UHFFFAOYSA-N 452.510 6.337 0 40 JKAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCC(Cc4ccccc4)CC3)cc2c1 6197954 PSWNYLQTOBPOFO-NDEPHWFRSA-N 496.659 5.236 0 40 JKAB Cc1ccc2c(c1)-c1c(sn(-c3ccc(C)c(C)c3)c1=S)C(C)(C)N2Cc1ccccc1 6281399 ZZSRPLCIOAXFMA-UHFFFAOYSA-N 456.680 8.116 0 40 JKAB CCSc1nc2ccc(NC(=O)c3sc4nc(-c5ccc(OC)cc5)ccc4c3N)cc2s1 8451052 SMMKPQQXIXFMHJ-UHFFFAOYSA-N 492.651 6.528 0 40 JKAB CC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccccc4)c3c2N)cc1 8662761 QJMDNMIJFATHGS-UHFFFAOYSA-N 477.589 6.976 0 40 JKAB CCCCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 8717803 GHRBEWODULPMHF-MRXNPFEDSA-N 496.913 5.236 0 40 JKAB Cc1cc(C)cc(OCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 8755872 NASKBBYYMLETGU-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2Cl)CN1c1ccc(F)cc1 8756218 OBMSPXGXLBERGZ-GOSISDBHSA-N 463.940 5.818 0 40 JKAB COc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccc(C)cc3Cl)c2=O)cc1 8756991 GTOXNKHIDCUHHV-UHFFFAOYSA-N 491.975 5.231 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1cccc(Cl)c1Cl 8772246 YQWCIIQQYHRBQD-NSHDSACASA-N 453.420 5.691 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccccc1Br 8833299 ZEDVVVAZPKZRNE-SOFGYWHQSA-N 496.213 6.542 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1Cl 8833364 PRBYIYBSQPBKQC-UHFFFAOYSA-N 485.396 6.062 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 8899719 OOBRMOFVURFRAZ-NTCAYCPXSA-N 496.994 8.492 0 40 JKAB CCCCCN1C(=O)N(c2cccc(Cl)c2)[C@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C 8926400 TZUYFMTVOMSANI-HXUWFJFHSA-N 479.408 6.454 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(Br)s3)n2C(C)C)cc1 9047409 XCVLHFCCCYDGOI-UHFFFAOYSA-N 452.399 5.334 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5)nc4c32)cc1OC 9210339 HDARVMXTRVMSPI-RUZDIDTESA-N 486.531 6.248 0 40 JKAB CC(C)Oc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9216013 BRUZYYRYRGQGTO-ZCYQVOJMSA-N 453.369 7.023 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2F)cc1Cl 9237196 BGLLCXALZHMSMI-SFTDATJTSA-N 495.967 5.144 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)C(=O)N1Cc1ccc(Cl)cc1 9295682 RXPZPTNPLUKQTE-GRSHGNNSSA-N 498.309 7.509 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1Cl 9307988 POGAHMZRTBYESR-UHFFFAOYSA-N 451.777 5.112 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2-c2ccc(Cl)cc2)cc1 9309026 BKHCRZSHIPBDMO-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB COc1ccc2c(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)cc(=O)oc2c1 9535638 UJGXIFXPYCYNSG-UHFFFAOYSA-N 453.523 5.613 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1c(F)c(F)c(F)c(F)c1F 9601323 YILSYJULSOCXJN-UHFFFAOYSA-N 488.799 7.249 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N[C@H]1CCSc2ccc(F)cc21 9605591 NRNLSQCURBQMQX-IBGZPJMESA-N 480.590 5.171 0 40 JKAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCC[C@H](c2nc3ccccc3s2)C1 9620072 MPLJAFMOUUSESZ-INIZCTEOSA-N 452.967 5.339 0 40 JKAB CCc1ccc(Nc2nc(Nc3ccc(CC)cc3)nc(N[C@H](C)C(=O)Nc3ccc(F)cc3)n2)cc1 10059962 ZVAISIBELWAEBV-GOSISDBHSA-N 499.594 6.062 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(-c4c[nH]c5ccccc45)o3)cs2)cc1OC 11346623 MMYCTBVVFHYNED-UHFFFAOYSA-N 450.545 5.651 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(OC)c(OC)c2)oc1NCc1ccc(F)cc1 12062709 CKRAANOCKIJCDT-UHFFFAOYSA-N 464.430 5.001 0 40 JKAB CC(C)(C)NC[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 12339492 VBMYXYXSKXYBKK-AWEZNQCLSA-N 454.206 5.069 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(CCc1ccc(Cl)cc1)C(=O)C(F)(F)F 12492005 WBFYQZVWRHPGCO-IBGZPJMESA-N 472.960 5.525 0 40 JKAB CCOc1ccc(C2=NC[C@@H](CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3C)S2)cc1 12551358 ASPMFZVNHQWKSF-NRFANRHFSA-N 466.676 5.833 0 40 JKAB COC(=O)c1ccc(Cn2c(-c3cccc(C(F)(F)F)c3)cs/c2=N\c2ccccc2)cc1 12559640 ZQVAHRAHKRWWMQ-OLFWJLLRSA-N 468.500 6.303 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc3n(-c4cccc(C)c4C)c(=O)c4ccccc4n23)c(C)c1 12609476 CKNNBPDSLIQFJL-HXUWFJFHSA-N 497.624 5.386 0 40 JKAB CC[C@@H](C)NC(=O)CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1CC 12807748 UVBBQZRLTFSLIB-GOSISDBHSA-N 459.619 5.495 0 40 JKAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 12917435 HRGFRJQTHSLXGV-UHFFFAOYSA-N 484.503 5.330 0 40 JKAB CC(=O)CCc1ccc(OC[C@@H](O)COc2cc3ccccc3cc2C(=O)NCc2ccccc2)cc1 12929075 ILLRPDLEHSFZNL-HHHXNRCGSA-N 497.591 5.110 0 40 JKAB O=S(=O)(Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)N(Cc1ccccc1F)[C@@H]1CCCN21 13057499 KZAWPDVBFDLMRI-HSZRJFAPSA-N 492.403 5.880 0 40 JKAB C[C@@H]1CCCN(C(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C(C)(C)C)C4)C1 13065328 BGUOSZZVBHJMHD-WBVHZDCISA-N 457.709 6.070 0 40 JKAB O=C(Nc1ccc2oc3ccccc3c2c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 13102651 GPMRVYFISZAHHU-UHFFFAOYSA-N 482.989 6.056 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)NC(=S)N(c2ccccc2)[C@@]1(O)C(F)(F)F 13109395 HGLCUJPNKOOZOT-MZKRTTBSSA-N 490.934 5.526 0 40 JKAB COc1cc(OC)cc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13497609 ZJPFWFYNJIDKEZ-RUZDIDTESA-N 482.602 5.043 0 40 JKAB CC[C@@H](C)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13497789 UTMWPQORALAGSW-NFQMXDRXSA-N 475.658 6.032 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13500901 DNVMPKIHYIZPHD-QHCPKHFHSA-N 460.582 5.075 0 40 JKAB CCCCNC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584574 PCQYSIKNSHUMHM-UHFFFAOYSA-N 495.464 5.409 0 40 JKAB Cc1ccc(C(=O)Oc2c(Br)cc(C(=S)N3CCCCC3)cc2Br)cc1 13590260 MRTNFZWHIMGNQC-UHFFFAOYSA-N 497.252 5.901 0 40 JKAB C[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 13672085 JVGPBHJIBJMIGW-IBGZPJMESA-N 468.594 5.196 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N(C)c2ccccc2)cc1 13676653 TZRVTBHFCFDZRH-UHFFFAOYSA-N 486.593 5.367 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(C)c1 13677842 WKCYJQXXHCKHQP-KRWDZBQOSA-N 469.434 5.099 0 40 JKAB CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1Br 13684093 MVIXASIHBXQVEV-UHFFFAOYSA-N 455.352 5.006 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)c1 14117097 OLGSZGOULQQDPO-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB Cc1nn(C)c(C)c1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 14142100 RGRNSRIAZBMPOM-UHFFFAOYSA-N 488.661 5.608 0 40 JKAB Cc1cc(C)cc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)o2)c1 14254570 LGGIQYGIMJMGHF-IBGZPJMESA-N 486.597 5.575 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1Cl 14273063 JYAQSJGGPYTCFJ-UHFFFAOYSA-N 455.297 6.253 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2Cl)CC1 14273402 HKRDQCIVQPQCJA-UHFFFAOYSA-N 461.993 5.169 0 40 JKAB Cc1ccc(C(C)C)c(OC(=O)c2nc(S(=O)(=O)Cc3ccc(Cl)cc3)ncc2Cl)c1 15859863 RDDFWLJHYVFAFG-UHFFFAOYSA-N 479.385 5.408 0 40 JKAB OC1=N[C@@H](c2ccc(-c3ccc(Cl)cc3)o2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 15947317 IYMIQVWDNLHERA-XMMPIXPASA-N 476.001 6.649 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cc2nn(-c3cccc4ccccc34)nc2cc1C 16284402 FSAXZARAXHTNED-UHFFFAOYSA-N 487.357 5.906 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)[C@@]2(OC(c3ccccc3)(c3ccccc3)c3ccccc32)S1 16682621 KJCDZFWSYKBGFG-PMERELPUSA-N 492.600 6.249 0 40 JKAB Cc1ccc(C)c(CSc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)c1 16757803 IWHYBDYSECLWOB-UHFFFAOYSA-N 456.014 7.650 0 40 JKAB CCN1CCC[C@@H](Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc3ccc(Cl)cc23)C1 16975446 CLNJAJQEVNAMSW-OAHLLOKOSA-N 450.801 6.230 0 40 JKAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 20041863 JCKAAUGEGWQDRL-MRXNPFEDSA-N 493.412 5.075 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 20049647 CIHLBGFNCWGSDL-UHFFFAOYSA-N 477.413 5.232 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 20069003 VPYUVBZONUAIGD-WOJBJXKFSA-N 465.941 5.135 0 40 JKAB CC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@@H]3C)cc2)cc1 20572264 XNBVIJYXYSXCTA-INIZCTEOSA-N 497.617 5.367 0 40 JKAB Cc1cc(C)c2nc(Nc3nc(C)c(Cc4ccc(Br)cc4)c(=O)[nH]3)nc(C)c2c1 20797951 CVSDTGNULUIWEL-UHFFFAOYSA-N 464.367 5.044 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccc2nsnc2c1 21595858 NNBMWKGEKNAPLG-UHFFFAOYSA-N 487.610 6.058 0 40 JKAB COc1cc(CN(C(=O)c2cc(Br)ccc2Cl)C2CC2)ccc1OC(F)F 21600260 GLYMHCNWIQOSDZ-UHFFFAOYSA-N 460.702 5.517 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3cccc(C(=O)N(C)C)c3)c3cnn(C(C)C)c3n2)c(C)s1 22510598 HCLXMEKDXCVZDU-UHFFFAOYSA-N 461.591 5.312 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 22521747 CTIKOQPLWMQJLU-QHCPKHFHSA-N 466.603 5.517 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 22528791 URSVVAXYANDJRZ-NRFANRHFSA-N 462.930 5.076 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3)CC2)cc1 22743213 VAOGFEDRSFKERD-UHFFFAOYSA-N 485.628 5.272 0 40 JKAB CC(C)CC(=O)Nc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 24760450 FSDAPKXRZSAPGG-RUZDIDTESA-N 473.573 5.147 0 40 JKAB CC(=O)N[C@H](CC(=O)Nc1cc(Cl)cc(Br)c1OC(F)F)c1ccc(C)cc1 24968599 FDGJWHYBWRUCEK-OAHLLOKOSA-N 475.717 5.218 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)c1ccc(C2CCCCC2)cc1 25394446 XCXOYCQKPJGABZ-UHFFFAOYSA-N 481.514 7.536 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCCc1ccccc1 26688113 WMCQYBPMUBGVDP-UHFFFAOYSA-N 450.475 6.041 0 40 JKAB COc1ccc(C(=O)N2c3ccccc3N=C(c3ccc(OC)cc3)C[C@H]2c2ccccc2)cc1 26894766 PZKUQAQCOGOSGV-LJAQVGFWSA-N 462.549 6.616 0 40 JKAB Cc1ccc(/C=C/C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(C)c(C)c2)cc1 27020033 CAAJSKGANJOGDS-IVYUTVGYSA-N 453.542 5.008 0 40 JKAB O=C(CSc1nnc(/C=C/c2ccccc2)c(O)n1)Nc1cc(C(F)(F)F)ccc1Cl 27300685 IKFLTWZCOINIPQ-RMKNXTFCSA-N 466.872 5.151 0 40 JKAB Cc1cc(OCc2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)o2)ccc1Cl 28231282 IWNNOAPHPHNDAW-UHFFFAOYSA-N 476.963 5.086 0 40 JKAB CC(C)(C)c1ccc(CCC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 30862751 RPBTUOJEIKFSKD-UHFFFAOYSA-N 456.630 7.105 0 40 JKAB O=c1cc(CSc2ncnc3cc(-c4ccc(F)cc4)sc23)nc2sc3ccccc3n12 32738663 LBHWKEIHIWKXEI-UHFFFAOYSA-N 476.583 6.012 0 40 JKAB Cc1cccc(N2C(=O)N=C(O)/C(=C/c3cc(Br)ccc3OC(=O)c3ccco3)C2=O)c1 33581896 BIHQLGJWCQPERZ-ATVHPVEESA-N 495.285 5.076 0 40 JKAB Clc1cccc(NCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)c1 33645769 YEQBKTHMTWYVIE-UHFFFAOYSA-N 461.603 8.145 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccccc3OC(F)(F)F)cc1)=NCC2 33682631 ZDMNALRSWSONHC-UHFFFAOYSA-N 499.489 5.834 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](NCCc2ccc(OC)cc2)c2ccccc2)sc2c1CCCC2 34702307 LTDYACUHBRJEEQ-VWLOTQADSA-N 492.641 5.324 0 40 JKAB CCCC/N=C1\S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)N1CCCC 35041968 HUHXDXFBJVTAJU-PIDRKRQWSA-N 487.065 6.800 0 40 JKAB COc1cc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)ccc1O 35147367 AASHPBRMAGGILL-XMMPIXPASA-N 490.357 5.612 0 40 JKAB c1ccc([C@H](O[C@@H](c2ccccc2)c2ccc3c(c2)OCCO3)c2ccc3c(c2)OCCO3)cc1 35327186 NBVILRIRLNZIIK-KYJUHHDHSA-N 466.533 6.125 0 40 JKAB Clc1ccc(-n2nc(-c3ccccc3Cl)c(Cl)c2-c2ccccc2Cl)cc1Cl 36611281 NKTJAUFSFGTVNL-UHFFFAOYSA-N 468.598 8.473 0 40 JKAB O=C(Nc1ccc(Cl)cc1NC(=O)c1ccco1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 40146336 MLKXQQFODSTKOA-UHFFFAOYSA-N 490.947 5.264 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)cc1 57488972 UZALAGRHSNLBJE-UHFFFAOYSA-N 455.630 5.055 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)c(C)c1 57489417 VRDDQZLFUIANKW-UHFFFAOYSA-N 453.564 5.188 0 40 JKAB C[C@@H](Sc1ccccc1Cl)C(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1 58166864 PBVAWYNHUHSUDI-OAHLLOKOSA-N 452.407 5.240 0 40 JKAB COc1cccc(-c2csc3ncc(C(=O)Nc4ccc(Oc5ccccc5)cc4)c(=O)n23)c1 64787947 NEECAFLRJIAEFQ-UHFFFAOYSA-N 469.522 5.476 0 40 JKAB CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CC[C@@H](C)CO4)[C@@H](C)[C@@H]32)C1 70692106 BNSKYFUGMLMCLM-TXKCZKPBSA-N 486.737 7.145 0 40 JKAB biogenic CC(=O)c1ccc(N2CCN(c3c(C(=O)N4CCCCC4)cnc4ccc(Cl)cc34)CC2)cc1 72328401 ZLGJFDVOTQARSS-UHFFFAOYSA-N 477.008 5.044 0 40 JKAB CC(C)[C@H](NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1nc2ccccc2[nH]1 96221907 APQHQTWKPXJQTM-MHZLTWQESA-N 467.525 5.229 0 40 JKAB biogenic O=c1c2ccccc2c(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cn1-c1ccc(Cl)cc1 96324389 LGKXQYFAYYGBEF-UHFFFAOYSA-N 467.834 6.380 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)cc1 102097423 UXVOQSBMTIMSRK-QIJUGHKUSA-N 493.390 6.319 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4onc(C)c4[C@@H](c4ccc(OC)c(OC)c4OC)C3=C(O)C2)cc1 102732919 TZNHVILKXUDMCK-WAIKUNEKSA-N 476.529 5.625 0 40 JKAB COc1cc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(O)=C32)cc(OC)c1OC 102749296 BWPQHDCQTMSJAO-ZSEKCTLFSA-N 482.924 5.378 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc(C(F)(F)F)c3)C2=O)cc1 102767542 HVEBVCCBSCCNLB-KMDXXIMOSA-N 496.485 5.545 0 40 JKAB CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 106707620 XUPRKNUIUDFNHB-GRSHGNNSSA-N 462.365 5.401 0 40 JKAB C[C@H]1CC[C@@]2(C)CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@]3(C)CC[C@H]3[C@](C)(C(=O)O)[C@@H](O)CC[C@@]43C)[C@@H]2[C@@H]1C 106755921 YIMHGPSYDOGBPI-GFHPKYOKSA-N 470.694 6.269 0 40 JKAB CSc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 197765692 KPEUPUOKWGWGLL-UHFFFAOYSA-N 461.008 5.204 0 40 JKAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2Cl)C1=O 214443850 MOZNOLPZUWOMJE-CNHKJKLMSA-N 454.331 5.256 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(C)cc4Br)o3)N21 222714770 XEAGIPWMOVEFQB-ITEAAPOESA-N 468.420 6.392 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccco1 223363417 BDYUQPSFGIAQFJ-FCHUYYIVSA-N 470.381 6.414 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223410786 MTZQPNDAMPGVTN-FUFSCUOVSA-N 486.656 5.491 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccccn1 223526320 UFRVEQLTXOQEHZ-PKTZIBPZSA-N 468.611 5.050 0 40 JKAB O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCC1CCCCC1 223538975 VILFZKUVCPUTEI-UHFFFAOYSA-N 488.959 5.251 0 40 JKAB COc1ccc(CN(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1 223554928 HZPBMAFPCRGFGD-RUZDIDTESA-N 464.993 5.391 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccc(C(C)C)cc2)cc1 223559651 CHSWJJFOAWGDIW-UHFFFAOYSA-N 458.668 5.645 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1 223759035 KWRJXQSOBKLLNM-AMGIVPHBSA-N 476.592 5.068 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223795336 LEOCQUPNBZSOAO-SFHVURJKSA-N 477.045 5.497 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223819444 LQNJTHHCEDVPIN-HXUWFJFHSA-N 469.069 6.046 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223830883 KGYQVJOWIWZJGM-RPWUZVMVSA-N 476.005 5.497 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 224054890 BHQYCXZQKDQXIE-MRXNPFEDSA-N 451.007 5.293 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)c1 224146645 BMPFWAHLRJUVTI-LJQANCHMSA-N 491.495 5.180 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(C)c1 224450399 MJOZHUDLHONXFJ-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)cc1 224521172 JXMPUNIFVYXPPQ-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 224930088 JPGUQZRUEFQJOG-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224949353 GXRQZSRUDOWDMF-UHFFFAOYSA-N 467.750 6.355 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 224954310 SFNKUZAAYLASRA-MHZLTWQESA-N 493.022 5.721 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225135678 HJNDCNBKHQVYNL-PMACEKPBSA-N 461.071 5.522 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Br)c(C)c1 225154407 OLWHWSDHMPOFIH-JOCHJYFZSA-N 489.454 5.087 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225156769 VWKCSVXMUDBVBC-FQEVSTJZSA-N 457.058 5.904 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225167044 PDFIFXMAYFHYHV-IRXDYDNUSA-N 451.007 5.044 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225169927 XHINRMBGLANUKV-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)N[C@H](C)CC)cc1 225304630 WXADOOGDXDRBFB-IAGOWNOFSA-N 465.421 5.267 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 225331180 KBCNBUNTJGQBEV-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 225495781 JSSDJGOWNFTMEH-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB Cc1ccccc1[C@@H](NC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccccc1 225504656 KYIPYVYVUMZRCI-MHZLTWQESA-N 454.664 7.363 0 40 JKAB COc1ccc(Cn2c(SCc3ccc(Cl)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 225543951 PZVXUKZGZUYAJR-UHFFFAOYSA-N 488.012 6.394 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225719936 PEQNDUPAHCFETJ-HXUWFJFHSA-N 451.394 5.013 0 40 JKAB CC1CCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)CC1 225934364 GFXLLVDJKZLWPX-UHFFFAOYSA-N 473.090 5.233 0 40 JKAB FC(F)(F)c1cc(N2CCCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981458 ICHUSESAOAZNEJ-UHFFFAOYSA-N 498.018 5.938 0 40 JKAB Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3ccccc3Cn3ccnc3C)C2)n1 257207672 BIRRVFHQDMSKSQ-QHCPKHFHSA-N 467.573 5.150 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2CCC(c3cccc(Cc4ccccc4)n3)CC2)cn1 257268900 MNSIJKYHADUDMV-UHFFFAOYSA-N 464.569 5.583 0 40 JKAB CC(C(=O)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1)(c1ccccc1)c1ccccc1 257301625 RZDZAMUKNUHDNQ-XMMPIXPASA-N 450.582 5.259 0 40 JKAB CCc1cccc(CC)c1N(Cc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1)S(C)(=O)=O 260842651 MRNUJPSEMIOPSU-NRFANRHFSA-N 478.658 5.311 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)c1ccccc1F 408558891 KMNPYRLHXFDCDL-UHFFFAOYSA-N 466.893 5.070 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1 408579753 ORJPGTSCYOONCQ-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCC(C)C)C1=O 408599888 NTTDOQWKJYZIGW-KEBDBYFISA-N 458.967 5.358 0 40 JKAB CCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 408620907 KFWRNDMXUPMTSB-UHFFFAOYSA-N 462.493 5.629 0 40 JKAB O=C(O)/C(=C/c1cccc(OCc2cccc3ccccc23)c1)Sc1nc2ccccc2o1 408633013 IYGZYPZDPPIXCQ-XYGWBWBKSA-N 453.519 6.778 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)Nc1ccc(F)cc1F 408636922 WCWKOABXCDCINJ-UHFFFAOYSA-N 487.311 5.090 0 40 JKAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)cc1 408646116 VOEGTUIQGXXFMH-JOCHJYFZSA-N 466.537 6.022 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@@H]1CCCN1C(=O)Oc1ccccc1 408736608 DRUSQNQNBQJRPQ-SFHVURJKSA-N 472.364 5.175 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccccc2OCc2ccccc2)C1=O 408805405 AVOMNCBNMWBEPN-KGKWYCIZSA-N 483.657 7.320 0 40 JKAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)c1 408925096 JETUBTFAEIXMQU-UHFFFAOYSA-N 468.644 5.593 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(C(F)(F)C(F)(F)F)C[C@]1(O)C(C)(C)C 408958202 XUACVWKDBLJHLX-ABKXIKBNSA-N 477.257 5.281 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(OC)c2)C1=O 409070163 DRSDTHHVWZLQFC-YQCVNYCESA-N 477.538 5.025 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(-c3ccc(F)cc3)c(=O)c2c1C 409112835 LXBBYCXLEWYYTC-UHFFFAOYSA-N 495.645 6.195 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(COc4ccccc4C)o3)n2)cc1 409158358 XXPLYWATIROFQK-UHFFFAOYSA-N 452.561 5.120 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)C1=O 409246541 COAPHOQGAYYDQS-LICLKQGHSA-N 484.774 6.267 0 40 JKAB O=C(Oc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1I 409261236 BETXJYGBMKLCNC-UHFFFAOYSA-N 457.292 5.787 0 40 JKAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(C(C)C)c4ccccc34)C2=O)cc1 409332296 QDCLZUTUKNWJKS-YDZHTSKRSA-N 461.587 6.021 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409354476 GDAGNFOTSUHGEX-GFCCVEGCSA-N 469.825 6.042 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2C)cc1 409411300 FPPVEPZSTWTGCP-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB Nc1c(Br)cc(-c2nc3ccc(Br)cc3s2)cc1Br 575414785 IQLXPLDCPKRXPV-UHFFFAOYSA-N 462.992 5.833 0 40 JKAB CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc1-c1ccccc1 585152263 HTVHRHUNAXMLLZ-SFHVURJKSA-N 468.644 5.650 0 40 JKAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1ccc(C(F)(F)F)cc1 643567040 MNFCYFXYHZSSAP-OAQYLSRUSA-N 462.512 5.117 0 40 JKAB CC(C)CN1CCCCCCCN(C(=O)COc2ccccc2)c2ccc(C(=O)O)cc2C1 2037949697 QYVGUCNDKNIVIE-UHFFFAOYSA-N 452.595 5.219 0 40 JKAB CCc1cc([C@H](c2ccccc2F)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1236007 JIACWQKOZLMSBD-DEOSSOPVSA-N 451.611 5.429 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4ccccc4n3)n2Cc2ccccc2)cc1 1255993 SNOCRYGDZGZEDX-UHFFFAOYSA-N 493.592 5.475 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)Nc2ccccc2OC)cc1 1371327 XTLZKKUCMKNVGB-UHFFFAOYSA-N 471.557 5.396 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1)Nc1ccc(Cl)cc1 1781902 PHDSOBMIEDOTLQ-VGOFMYFVSA-N 456.325 5.768 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc5c(Cl)cccc45)c3)nc2c1 1864418 XARNFPYMKGZESZ-MRXNPFEDSA-N 489.402 8.721 0 40 JKAB Cc1ccc(OCC(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c(C(C)(C)C)c1 1916373 UDTGWDBQGSLHIB-UHFFFAOYSA-N 456.611 7.101 0 40 JKAB O=C(Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCCC2)c1ccccc1Cl 2062099 LEMMQFTYWQCAGT-UHFFFAOYSA-N 459.398 6.828 0 40 JKAB Cc1cc(=O)oc2cc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)c(Cl)cc12 2092736 IYFVMRWKGQMTJZ-QFIPXVFZSA-N 491.927 5.198 0 40 JKAB biogenic COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 2232225 KHTKENARQRSNTK-JOCHJYFZSA-N 454.507 5.470 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2247945 RAALYPROYIVYNG-UHFFFAOYSA-N 459.615 5.337 0 40 JKAB CCCCCSc1nc2ccc(I)cc2c(=O)n1-c1ccc(OC)cc1 2336066 FJOKUSSHRXQKHW-UHFFFAOYSA-N 480.371 5.281 0 40 JKAB CC(C)c1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 2403005 FXAHYYJECGRJJK-LJQANCHMSA-N 481.371 5.885 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccc(Cl)cc5c(=O)c4[C@@H]3c3ccc(C)cc3)sc2c1 2431029 USAMAAQVSPMIEB-QFIPXVFZSA-N 488.952 6.123 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(C(C)(C)C)cc1 2448276 QBUQXPNDLBOFEM-UHFFFAOYSA-N 463.434 6.300 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1 2454050 OUQPFUIYIHNZTM-UHFFFAOYSA-N 488.613 5.511 0 40 JKAB CCn1c(S[C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 2647973 UHLOQOHMEKUIBL-HSZRJFAPSA-N 489.666 6.137 0 40 JKAB Cc1nc(S[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)c2c(C)c(C(=O)O)sc2n1 2655196 HVSBWETXVCJPLJ-SECBINFHSA-N 455.483 5.144 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)cc1Cl 2908816 PMUCNWUUVADPHF-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB O=C1CS[C@@H](c2nn(-c3ccccc3)cc2-c2cc3ccccc3oc2=O)N1Cc1ccccc1 3170459 PTPQOJLPYSEGTJ-MHZLTWQESA-N 479.561 5.420 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(-c2ccccc2)cc1)c1cccs1 3171073 YXLKANLZPSYZBY-UHFFFAOYSA-N 458.568 5.903 0 40 JKAB CC[C@H](C)n1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2sc3c(c2c1=O)CCCC3 3221181 NPSUXXHSBDBMBZ-ZDUSSCGKSA-N 492.066 5.701 0 40 JKAB O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCCc2ccccc21 3226637 OYWYNSUWEVQPMV-UHFFFAOYSA-N 460.477 5.099 0 40 JKAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1c(-c2ccc(Cl)cc2)cc2ccccn12 3235399 CFSAUHQSSVYLQA-UHFFFAOYSA-N 479.001 5.665 0 40 JKAB CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(C)ccc1C)c1ccccc12 3259461 OFGSHBPCHHFPDA-UHFFFAOYSA-N 465.571 6.269 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc3c2=O)cc1 3270445 LAFHQQRIBAZGCM-UHFFFAOYSA-N 471.369 5.127 0 40 JKAB CCCCN(CCCC)c1nc2ccccc2nc1Nc1sc2c(c1C(=O)OCC)CCCC2 3311112 ICPCQBJOVPSDPH-UHFFFAOYSA-N 480.678 6.897 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2cc(Br)c(Br)s2)c(C)c1 3324875 DSEFAPUTVZWKEC-NSHDSACASA-N 475.202 5.382 0 40 JKAB Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)c1 3328314 ZWSOWBQOQXWISS-UHFFFAOYSA-N 475.393 5.307 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(C)n1CCc1ccc(Cl)cc1 3362235 QGSQIDHHOKDHBN-UHFFFAOYSA-N 489.015 6.401 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccs3)o2)c(C)n1C[C@H]1COc2ccccc2O1 3422097 QXHVCQZWLHYGIE-INIZCTEOSA-N 467.572 5.031 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cc(C)ccc3C)cc12 8439058 CVZDFKZDPUSHNM-UHFFFAOYSA-N 477.538 5.180 0 40 JKAB Cc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc5c(c4)OCO5)cs3)c3ccccn23)cc1C 8611807 QLLGWIRMLVNPOO-UHFFFAOYSA-N 467.550 5.889 0 40 JKAB COc1cccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 8612870 AEMJEAJDHQWAJY-MHZLTWQESA-N 499.563 5.224 0 40 JKAB O=C(Nc1ccccc1)[C@@H](c1ccccc1)N(Nc1ccccc1Cl)c1ccccc1Cl 8628531 DHUVRDXIBQEFEL-RUZDIDTESA-N 462.380 7.207 0 40 JKAB Cc1ccccc1-n1c(C)nnc1SCCCc1nc(-c2cccc(C(F)(F)F)c2)no1 8708571 ZUYVNJGSWAYLBP-UHFFFAOYSA-N 459.497 5.678 0 40 JKAB Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCN(Cc3ccccc3)CC2)cc1 8717711 QYSRCSQYYNOOGP-VWLOTQADSA-N 478.423 6.529 0 40 JKAB Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)n1 8846320 XZSKPZQAEDZRKS-UHFFFAOYSA-N 465.884 5.419 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)cc1 8869617 ABPJJODKCJKVNH-UHFFFAOYSA-N 472.884 6.006 0 40 JKAB CC(C)(C)c1cc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccco2)cc(C(C)(C)C)c1O 8873323 JWCPAAWYXSYNAR-UHFFFAOYSA-N 490.728 9.061 0 40 JKAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1-c1ncc(-c2ccccc2)o1 8988350 ZORFADISJJRINC-UHFFFAOYSA-N 465.553 5.565 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cc(Br)ccc4Cl)cc3)sc2c1 8989994 XIPHIMXSHJSBFS-UHFFFAOYSA-N 457.780 6.940 0 40 JKAB Cc1ccccc1OCc1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)n1-c1ccccc1 9130904 PBROYBWSDVUYTM-QGZVFWFLSA-N 479.993 5.322 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)cc(Br)c2OC32CCCC2)cc1 9290575 UXPMNIDUSJASJT-IBGZPJMESA-N 492.211 6.034 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccco1 9380086 URVFBRLYKNQILQ-SFHVURJKSA-N 465.756 5.236 0 40 JKAB CCCn1c(SCc2csc(CC(=O)Nc3ccccc3C)n2)nc2cc(Cl)ccc2c1=O 9398884 JBGKLQCDUGXGEH-UHFFFAOYSA-N 499.061 5.698 0 40 JKAB CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nc3ccccc3s2)c(C(=O)OCC)c1C 9444107 GJDYSNZLXNHNGT-LBPRGKRZSA-N 478.617 5.139 0 40 JKAB CCCCCCOC(=O)c1c(N)n(-c2ccc(C(=O)OCC)cc2)c2nc3ccccc3nc12 9457490 RFYOETJHSJWDOA-UHFFFAOYSA-N 460.534 5.070 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 9553658 GCLTZYSVWLLFPE-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccccc1)Nc1ccc(Cl)cc1Cl 9599216 BFMQVUBQMJGZMT-UHFFFAOYSA-N 460.430 6.617 0 40 JKAB O=C(C1c2ccccc2Oc2ccccc21)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 9670319 IMLCPYWUELESLB-UHFFFAOYSA-N 457.917 5.819 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3)CC2)cc1 9892181 SZSNKOLWZBHGAJ-UHFFFAOYSA-N 498.410 5.282 0 40 JKAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1Sc1ccccc1 10010163 WXPJPJYSNJHSLM-UHFFFAOYSA-N 484.668 5.353 0 40 JKAB Cc1ccc(CC(=O)N(CCc2cccs2)c2nc3ccc(S(C)(=O)=O)cc3s2)c(C)c1 10098116 BODUTAULRLZMKG-UHFFFAOYSA-N 484.668 5.197 0 40 JKAB CCc1ccc(Cl)c(CC)c1NC(=O)CCCSc1nnc(-c2ccc(C)cc2)n1C 10264276 KNPRFRJHAQMJSF-UHFFFAOYSA-N 457.043 6.080 0 40 JKAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1 10324123 HNTBAVZEJAPVEP-FQEVSTJZSA-N 468.644 5.389 0 40 JKAB COc1cccc(CNC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)c1 10456066 HEGJHHNEMXNUOD-UHFFFAOYSA-N 480.590 5.132 0 40 JKAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1 11617332 XNKBOCOCOKWTPQ-UHFFFAOYSA-N 497.667 5.406 0 40 JKAB CCc1ccccc1NC(=O)c1sc2nc(-c3ccc(C)cc3)cc(-c3ccc(C)cc3)c2c1N 12249949 VDROMQIUMMXMGK-UHFFFAOYSA-N 477.633 7.644 0 40 JKAB COC(=O)c1sc2cc(SCC(=O)Nc3cccc(F)c3)ccc2c1NC(=O)C(F)(F)F 12417702 IHJUFGMKWOZDNK-UHFFFAOYSA-N 486.468 5.059 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(-n4ccnc4)cc3)[C@@H]2c2ccccc2OC)cc1 12558961 QYIJVGJMSCKFPB-LSYYVWMOSA-N 496.567 5.013 0 40 JKAB CN1/C(=C2\C=NN(C)[P@@]2(=Nc2ccc([N+](=O)[O-])cc2)N2CCOCC2)C(C)(C)c2ccccc21 12559165 DFZPDOXSYZTLMD-UBOYOQMZSA-N 480.509 5.160 0 40 JKAB O=C(COc1ccc2ccccc2c1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1 12643000 HVXVWFXJSOFSJW-UHFFFAOYSA-N 461.949 5.893 0 40 JKAB O=C(c1sc2ccccc2c1Cl)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 12645440 SENLMQYXCHLIRX-UHFFFAOYSA-N 480.973 5.710 0 40 JKAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2cccc(C)c2)n1Cc1ccco1 12738660 XSHKWDQVGKXDGE-UHFFFAOYSA-N 487.050 5.751 0 40 JKAB O=C(Nc1cccc(-c2nnc3n2CCC3)c1)c1oc2ccccc2c1CSC1CCCCC1 12784264 MEGUIHVJEQACFE-UHFFFAOYSA-N 472.614 6.456 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](Cc3ccccc3)N1C(SCc1ccc(C)cc1)=N2 12954784 FQYXLUWFEAKGRY-QFIPXVFZSA-N 471.582 5.147 0 40 JKAB O=C(Cc1ccc(F)cc1)OCC(=O)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 13095558 MCHIGPVDIFZMFE-HJVREOQYSA-N 482.555 5.735 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)c1cccc(Br)c1 13121593 QPKSRFBBEKDLEO-UHFFFAOYSA-N 459.723 5.721 0 40 JKAB CCOC(=O)[C@@]1(c2c(-c3ccc(Cl)cc3)cc3ccccn23)Sc2ccccc2NC1=O 13138622 HGYJFOAAQQLIIT-VWLOTQADSA-N 462.958 5.763 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c1 13498307 WTWINQOLHWHNLE-HHHXNRCGSA-N 474.626 5.635 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2C)c(C)c1 14153858 VCSJXGYZUYKYNI-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccccc1Br 14273823 WLPQKCUAWQZDQY-UHFFFAOYSA-N 493.382 5.658 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c1Cl 14278760 HSDVHVAFGBAATB-UHFFFAOYSA-N 477.775 6.533 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)N1CCC(C)CC1 14398202 NHGVKJZSMCJQJK-UHFFFAOYSA-N 491.824 5.328 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(CC)cc2)cc1 15303760 QUEJWJYPVGLGOO-UHFFFAOYSA-N 472.614 5.702 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CCN(CC)C4)N2)ccc1OC(=O)c1ccc(F)cc1 15947155 VVKXYCTZWMEDLW-QHCPKHFHSA-N 495.576 5.312 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@@H](C)[C@@H]2C)c(C)n1CCC(C)C 16044476 WCIJOUVFVZHBQR-BNIKKZEQSA-N 493.717 6.833 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c(Cl)c1 16362556 KSWHZOKNARFGCM-UHFFFAOYSA-N 492.019 5.245 0 40 JKAB O=C(Nc1nccs1)[C@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)Nc1nccs1 16778580 POUUNVZHAQGZPK-MYGLTJDJSA-N 486.622 5.547 0 40 JKAB O=C(Nc1cccc2ccccc12)N[C@H]1CCCC[C@H]1NC(=O)Nc1cccc2ccccc12 18283565 BZRKNFXSKFQTGQ-WMPKNSHKSA-N 452.558 6.247 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccccc2)cc1 19856156 GOZFBVDYAYJOFH-UHFFFAOYSA-N 450.604 5.426 0 40 JKAB c1ccc2nc(CSc3nc4ccccc4[nH]3)c(CSc3nc4ccccc4[nH]3)nc2c1 20031098 HYDHPTSUIJRTKH-UHFFFAOYSA-N 454.584 5.967 0 40 JKAB C[C@H]1CCc2sc3nc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)n4ncnc4c3c2C1 20478605 CASPWZFPOVHQKI-FQEVSTJZSA-N 494.668 5.375 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2Cl)CC1 20528927 AKMDHZONIRFJSU-UHFFFAOYSA-N 476.020 5.954 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(I)cc4)cc3n2)cc1 20611190 JAYUPQRZGMWVRZ-UHFFFAOYSA-N 482.325 5.148 0 40 JKAB O=C1C[C@H](c2cccc(Cl)c2)Cc2nc3nc(SCc4ccccc4Cl)nn3cc21 20796219 DCGGVXFNPPDAJU-OAHLLOKOSA-N 455.370 5.636 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)COc3ccc(F)cc3)cc2s1 20894917 OMXJFCOUSHRFCU-UHFFFAOYSA-N 481.574 5.492 0 40 JKAB CC(C)CCn1c(SCc2nc(-c3cccc(Cl)c3)no2)nc2cc3c(cc2c1=O)OCO3 21708723 WYZQIGWJOJSRJP-UHFFFAOYSA-N 484.965 5.167 0 40 JKAB COc1ccc(-c2nn(Cn3cc(Cl)cn3)c(-c3ccc(OC)cc3)c2Br)cc1 22709863 CGZPBTCAFHXBPR-UHFFFAOYSA-N 473.758 5.353 0 40 JKAB CC(=O)N(c1nc(CN2CCN(Cc3nc4ccccc4s3)CC2)cs1)c1cccc(C)c1C 22781056 UOSCXGUFBVLDDV-UHFFFAOYSA-N 491.686 5.372 0 40 JKAB CCOc1ccccc1NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Br 28402962 DPYUSFKSCXWJBO-UHFFFAOYSA-N 462.344 5.322 0 40 JKAB Cc1nc(NC(=O)c2ccccc2Br)sc1-c1nc(-c2ccc(F)cc2)no1 31813619 ITUITNIHTCRFBI-UHFFFAOYSA-N 459.300 5.322 0 40 JKAB COC(=O)c1ccc([C@@H](C)Sc2nnc(-c3ccccc3OC)n2-c2ccc(Cl)cc2)o1 31843708 VVQUOJLHDXEMTP-CQSZACIVSA-N 469.950 5.829 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)ccc1Cl 32114748 HAUADQVHRYIKNQ-UHFFFAOYSA-N 463.267 6.406 0 40 JKAB O=C(Nc1ccc(Cn2cnc(-c3nc(-c4cccc(F)c4)no3)c2)cc1)c1cccc(Cl)c1 32974704 PWAWAKPXCCQOAV-UHFFFAOYSA-N 473.895 5.693 0 40 JKAB Cc1ccc(-c2noc(-c3cccc(NC(=O)[C@H]4CC(=O)N(c5cccc(C)c5)C4)c3)n2)cc1 33012745 QCQXMHRRULNTLW-NRFANRHFSA-N 452.514 5.012 0 40 JKAB Cc1cc(SCC(=O)Nc2cccc(Cl)c2)nc2ccc(S(=O)(=O)N3CCCCC3)cc12 33087644 GIDBNWXTOYDWKY-UHFFFAOYSA-N 490.050 5.102 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1cccc(C)c1C 35288652 LLGTYVCFPCNDDS-UHFFFAOYSA-N 478.647 5.381 0 40 JKAB CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(Cc3ccc(F)cc3)c12 39556510 MSEPKIQTURWQFX-IWIPYMOSSA-N 455.558 5.653 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc(C)cc3)[C@H]2c2cccc(Br)c2)cc1 40485442 GPWYQYPXKKGLGK-QHCPKHFHSA-N 464.359 5.819 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3ccccc3)n2-c2ccc(OC(F)F)cc2)cc1 44088173 WZFRNZYPBHGSKD-UHFFFAOYSA-N 465.525 6.180 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3Cl)nc3ccsc3c2=O)cc1C 57428586 XLJPRFJLOZYUTN-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB CCC[C@](C)(NC(=O)c1cc(Cl)c(OCC)c(OC)c1)C(=O)Nc1cccc(N2CCCC2)c1 62595126 OMTYJFIQPKVCHV-SANMLTNESA-N 488.028 5.275 0 40 JKAB Cc1ccc(Nc2c(C(=O)Nc3cccc(C)c3)nnn2CC(=O)Nc2ccc(Cl)cc2)cc1 67225310 AHLCHWVWULGUKJ-UHFFFAOYSA-N 474.952 5.183 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4ccc(Cl)cc4)ncc3S2(=O)=O)cc1 67260174 QDVZOYJJTDVFRB-UHFFFAOYSA-N 494.041 6.107 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)N[C@H](C)CCc3ccccc3)nc3ccsc3c2=O)cc1C 67689998 XEEXFWUFARAEQW-HXUWFJFHSA-N 491.682 5.353 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H]2CCCCCCC[C@@H](S(=O)(=O)c3ccc(C)cc3)CC2)cc1 68604696 VHUVNUYQZYDVRX-ZRZAMGCNSA-N 462.677 5.813 0 40 JKAB Cc1ncc(CN2CCc3ccccc3C2)c2cc(-c3cc(=O)oc4cc5c(cc34)OCO5)oc12 95549594 ZNPDAVPDVCPBNF-UHFFFAOYSA-N 466.493 5.197 0 40 JKAB biogenic CO[C@H]1CCC[C@H](C(=O)N2CCC3(CC2)C(=O)Nc2ccc(-c4ccc(OC(C)C)cc4)cc23)C1 96157069 FLZCIGCPHCZKRF-UPVQGACJSA-N 476.617 5.158 0 40 JKAB C[C@H]1C[C@@H](C)CN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)C1 96775211 UJTLLEFGYGMADN-UGPFCTGWSA-N 453.677 5.911 0 40 JKAB COc1ccc(C(=C2[C@@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 100982540 HANHVJMVFCUNSI-KBJUPQRZSA-N 481.523 5.266 0 40 JKAB C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 101743602 JXSVIVRDWWRQRT-GWDMTMLYSA-N 488.709 5.033 0 40 JKAB biogenic,in-vitro CC(C)Oc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3C(F)(F)F)CC2=O)cc1 103716293 RXTYEISYQZYDPF-ZDUSSCGKSA-N 485.300 5.247 0 40 JKAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1OCC 106735245 GENARNCBUXVHLN-JMIUGGIZSA-N 493.940 5.056 0 40 JKAB COc1cc([C@@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OC)c1OC 107559225 KHDVCLFGIJILCE-SNVBAGLBSA-N 451.363 5.241 0 40 JKAB C[C@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222801170 LSYZLZZOHMHKAW-LJQANCHMSA-N 489.443 5.796 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222906122 PYGHDJUNJJCBEG-SFHVURJKSA-N 495.516 6.175 0 40 JKAB C[C@H](NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222989577 FOTGWBVBYTVCHU-KRWDZBQOSA-N 482.568 5.008 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223026793 OPJJBGVHXHACLQ-AREMUKBSSA-N 497.060 5.682 0 40 JKAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc2c(c1)CCCC2 223069972 YXGMFKKRTLUDGW-XMMPIXPASA-N 475.054 5.275 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1Br 223138433 PIPBIHGVKYOMFQ-FQEVSTJZSA-N 495.845 5.158 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(CC)cc1 223170171 FXANWPKMGSKQCA-NDEPHWFRSA-N 456.630 5.266 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1C(C)C 223312457 WXQZTESRYRTYCX-HXUWFJFHSA-N 480.630 5.727 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 223392733 SWNDBHIRUMWAJV-SANMLTNESA-N 479.020 5.112 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)ccc1Cl 223397851 WFEWTWPUJWADDB-DQEYMECFSA-N 459.018 6.007 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223715911 KFDSXNDKSGETSC-QFIPXVFZSA-N 495.516 5.991 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1Cl 223876919 JSXCIAZBUCYXGP-BJKOFHAPSA-N 461.974 6.186 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 223942088 VCSZJIIESKNMLQ-JOCHJYFZSA-N 465.421 5.404 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 224014922 MEBJCDGHSVDMIY-IDISGSTGSA-N 493.047 5.446 0 40 JKAB CCc1ccc(N(CC(=O)N[C@@H](CC)c2ccc(OC)c(C)c2)S(=O)(=O)c2ccccc2)cc1 224062035 LWDNHRJJNNIAIH-VWLOTQADSA-N 480.630 5.029 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1 224114663 LJHIIHOPKKFEFH-MRXNPFEDSA-N 495.458 5.153 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1c1ccc(Cl)cc1 224458903 CYHZIKYJKZIHNX-DHIUTWEWSA-N 499.854 7.010 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccc(C)cc1 224473461 NVGWMKGTURABAP-JXMROGBWSA-N 470.613 5.444 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)c(C)c1 224578992 AWLNDPTYRXQXSD-JWQCQUIFSA-N 475.017 6.020 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)c(OC)c1 224813853 YDZKISUTVGVQIX-FTJBHMTQSA-N 470.598 5.375 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224842843 ISGCSGKPNZYUPF-LJAQVGFWSA-N 468.641 5.545 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc2)c1 224972891 FIUDIFGSPJMKJU-UHFFFAOYSA-N 470.594 5.952 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224979914 PMWJAWGKCOFDFC-FQEVSTJZSA-N 473.082 5.482 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225023541 BAWSPEDIZUBEQU-HHHXNRCGSA-N 462.678 6.173 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 225096603 BJLDFWPYQDUGJI-RUZDIDTESA-N 470.654 5.624 0 40 JKAB CSc1ccc([C@@H](CC(=O)O)NC(=S)Nc2cccnc2Sc2ccc(Cl)cc2)cc1 225222936 PXIAKWOGXVBEIV-LJQANCHMSA-N 490.075 6.111 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225335125 ABMDGEWSIOQSDZ-IAGOWNOFSA-N 499.866 5.974 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)o2)cc1 225354932 GEBJTBNHAWVFHS-WUFINQPMSA-N 499.636 6.705 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225453543 DSOJNEHJFLOXGM-WOJBJXKFSA-N 461.071 5.587 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C1CCCC1)Nc1ccc(F)cc1 225588357 RCIVQGPIKAREBC-RPBOFIJWSA-N 477.609 5.139 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 225616761 VFSGANFSETVJQY-QGZVFWFLSA-N 491.440 5.629 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 225677464 WNBCOHMEVRNOSB-KRWDZBQOSA-N 451.007 5.151 0 40 JKAB Cc1nc(-c2ccc(F)cc2)ncc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225795896 IZLUUAOQCPARAS-UHFFFAOYSA-N 466.560 5.139 0 40 JKAB CCOc1cc(/C=C/C(=O)O)cc(I)c1OCc1ccccc1Cl 226360913 HZUFCBOXQVHTPN-BQYQJAHWSA-N 458.679 5.020 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12 253596600 TWUMTBKBPBAAGO-MPCVTRCCSA-N 475.588 6.019 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3cccc4ncccc34)C2)cc1NCc1ccccn1 257217375 CYRVFORJNQFQJU-JOCHJYFZSA-N 450.586 5.645 0 40 JKAB COc1cccc(C(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c1 257246305 ITNWDNZRSKFBMD-HHHXNRCGSA-N 485.024 5.053 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 408624145 UQYQFVWGBWDODM-UHFFFAOYSA-N 454.309 7.307 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCSCc1c(F)cccc1Cl 408700711 KSVUYNOYSDGZJA-UHFFFAOYSA-N 499.073 5.015 0 40 JKAB O=C1S/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N1c1ccccc1 408812206 CRRHNKAIGZNGMP-NDENLUEZSA-N 474.340 6.952 0 40 JKAB CCCN(Cc1ccccc1)C(=O)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 408976939 HEOSUZMNOYQPEP-UHFFFAOYSA-N 459.553 5.806 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1 409006194 YTSXKXGMTRHXIO-UHFFFAOYSA-N 489.081 5.145 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1cccc(F)c1 409013436 UZVISHBGDCLKBC-LPYMAVHISA-N 464.468 5.035 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccccc1F 409054244 IJZRWXRDWGDPNP-IWIPYMOSSA-N 479.529 6.053 0 40 JKAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1 409061879 JNBUNKFPEPNMCS-HAHDFKILSA-N 492.984 5.067 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccccc3Sc3ccc(Cl)cc3)C2=O)c1 409106086 KRKUZCOMOJXTES-STZFKDTASA-N 477.973 5.331 0 40 JKAB Cc1ccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)c(C)c1 409113222 DXXNULBYFLUQOT-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB Cc1cccc(NCc2cc(Br)cc(Br)c2OCc2cccc(F)c2)c1C 409114111 CICMEHXTEYVDTR-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CCCc1sc2nc(SCc3ccc4ccccc4c3)n(-c3cccc(C)c3)c(=O)c2c1C 409119869 UONITKRHOBGBLM-UHFFFAOYSA-N 470.663 7.462 0 40 JKAB COc1ccc(OC)c(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)c1 409195836 LMMOOLMUZVUGJL-UHFFFAOYSA-N 472.566 6.096 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1c1ccc(Cl)cc1 409228852 FZFCJTYYLSJYJY-SRZZPIQSSA-N 473.743 6.323 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(C)c2)cc1 409387814 RALWEURLXVPLGY-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 409407450 FZYBXSIRFSNBBS-UHFFFAOYSA-N 456.178 5.013 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2Cl)c1 409410944 AZUZBAAPQHAVRD-UHFFFAOYSA-N 467.349 5.802 0 40 JKAB CC1(C)Oc2ccc(Cc3ccccc3)cc2[C@H]2O[C@@H](COc3ccccc3Cl)[C@@H](C(=O)O)C[C@@H]21 585264818 PJJJCFJVXCGABF-RGXZNCPUSA-N 492.999 6.328 0 40 JKAB CCCc1ccc(OCc2nc(-c3cc(C)ccc3OCc3ccccc3)ccc2C(=O)O)cc1 585264992 AQOJTVKINJWVSF-UHFFFAOYSA-N 467.565 6.866 0 40 JKAB Cc1cc(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4ccccc4F)C[C@H]3C(C)C)c2)no1 585291988 HUPSWOFPXGXZGA-NHZRIVAWSA-N 452.526 5.657 0 40 JKAB Cc1c(C(=O)N2CCCCCCCN(C(=O)C(C)C)c3ccccc3C2)oc2ccc(F)cc12 643588515 YDQSAJIRUMLWQB-UHFFFAOYSA-N 464.581 6.476 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccco1 1615055581 GMKZMGMZXPIWFF-UHFFFAOYSA-N 471.479 5.707 0 40 JKAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1ccc(Cl)cc1F)CCOc1cccc(c1)C2=O 2037980606 AMURUGXDNNDULN-SQJMNOBHSA-N 475.004 5.021 0 40 JKAB COc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 645628 FPECNJNTADIOJS-UHFFFAOYSA-N 497.956 5.642 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)N2C(=O)CCSC2=N1 702240 LPZSFLAEOLXZIT-MHZLTWQESA-N 498.604 5.659 0 40 JKAB COc1ccc([C@H]2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(OC)cc2OC)cc1 720884 OBWGLTULERAZJE-RUZDIDTESA-N 470.529 5.099 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 895018 BJMSAXNTRIXREW-UHFFFAOYSA-N 487.625 5.507 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1 917447 MHTZBLXPLNRPGF-UHFFFAOYSA-N 479.993 5.272 0 40 JKAB O=C(COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)N1CCCCC1 956123 NHHRNHBPWKKLEA-UHFFFAOYSA-N 465.855 5.524 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccccc3)nn2C(=O)c2ccccc2C)c1 976857 ALBMANIAARWBHB-UHFFFAOYSA-N 456.571 5.290 0 40 JKAB C[C@]12C(=O)N(c3cccc(OC(=O)c4ccco4)c3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 992698 LUHCXMNVFQYNMF-OJBAKGQISA-N 475.500 5.286 0 40 JKAB aggregator CCc1cc([C@@H](c2ccc(OC)c(OC)c2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1236012 BXBLFGSYVLGEIM-AREMUKBSSA-N 493.673 5.307 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1 1296339 ZDHJQRYQPJQATA-QFIPXVFZSA-N 465.937 5.138 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21 1320449 BFCNACCSQYNOKI-VWLOTQADSA-N 498.442 5.950 0 40 JKAB Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 1331663 AFZFMTAXVRQATL-MHZLTWQESA-N 454.595 5.690 0 40 JKAB CC(C)c1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2c3c(sc2n1)C[C@H](C)CC3 1375694 ORRSWEQETHIEJC-CQSZACIVSA-N 454.617 5.686 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nnn(Cc4c(Cl)ccc(Cl)c4Cl)c(=O)c23)C1 1785008 UPHPCTGWECEZOD-JTQLQIEISA-N 456.826 6.013 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1c(OCC)ccc3ccccc13)Nc1ccccc1-2 2083828 LEGSXNHKFJYREF-RUZDIDTESA-N 472.614 6.876 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 2092088 KHUGBWSUECKNKS-CMJOXMDJSA-N 485.964 5.958 0 40 JKAB biogenic COc1ccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(OC)c2)cc1 2094088 YGVXUVIRDIKEEU-UHFFFAOYSA-N 462.771 6.311 0 40 JKAB CCOC(=O)c1oc2cc(OCc3ccc(F)cc3Cl)ccc2c(=O)c1-c1ccccc1OC 2107257 YPCUKEMKDHJIQR-UHFFFAOYSA-N 482.891 6.017 0 40 JKAB biogenic O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1cccc(Cl)c1Cl 2128441 LKHMOYBZVNHJAT-UHFFFAOYSA-N 469.397 5.896 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)C2=NC(c3ccccc3)=C[C@@H](c3ccccc3)N12 2181142 HZNVIUMVBLPRRZ-QHCPKHFHSA-N 456.933 5.491 0 40 JKAB Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1-c1ccc(Cl)c(Cl)c1 2216354 JTDQWSLBBUIABX-UHFFFAOYSA-N 454.361 5.525 0 40 JKAB CCCCC(=O)CNNc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2 2304977 MNODWGIXMJUKQV-UHFFFAOYSA-N 470.617 5.002 0 40 JKAB CCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc(F)c2)c2ccccc2)C[C@H]1C 2311433 ZGIFHBGXHOMSAO-JIPXPUAJSA-N 458.577 6.919 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4c(-c5c(Cl)cccc5Cl)noc4C)cc3)sc2c1 2380764 MJCPLTNFFOOWJO-UHFFFAOYSA-N 494.403 7.794 0 40 JKAB CCCn1c(SCC(=O)c2cccs2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2399109 ADXAVPYSZLCMIX-UHFFFAOYSA-N 450.629 5.725 0 40 JKAB COC(=O)c1ccc(Oc2c(C)oc3cc(OCc4cccc5ccccc45)ccc3c2=O)cc1 2417146 UXFAQJOKKAWDDY-UHFFFAOYSA-N 466.489 6.413 0 40 JKAB biogenic Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C)C4)c(C)c1 2606524 ORIIUMASCJLMKE-QGZVFWFLSA-N 489.666 5.920 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)n2)c1 2650804 HNPCBECPEVJFDV-UHFFFAOYSA-N 465.531 5.263 0 40 JKAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(OC)c2)cc1 2717642 YBHOQLPJXZGELE-XMMPIXPASA-N 494.613 5.096 0 40 JKAB COc1cccc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2-c2ccccc2)c1OC 2718524 WZASQJNBXHMCCJ-UHFFFAOYSA-N 480.973 6.222 0 40 JKAB CCOc1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc(OCC)c1OCC 2739064 KNNFDZCKZHWVDZ-MRXNPFEDSA-N 488.650 5.446 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(N3CCCCC3)cc2)c1 3229810 GSSDYCQKASMQDH-UHFFFAOYSA-N 479.602 5.047 0 40 JKAB COc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc(Oc4ccccc4)cc3)sc2c1 3336652 OCJAINTXEVEWDK-UHFFFAOYSA-N 466.562 6.944 0 40 JKAB CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1nc2ccccc2s1 3380350 KBJJFWLQIZLBTG-UHFFFAOYSA-N 491.638 5.351 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)CSCc3c(C)noc3C)cc12 3426056 IIAVIEVMOOVOSZ-UHFFFAOYSA-N 465.527 5.720 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)cc1 3668177 FTJZWBSLLJGIPN-UHFFFAOYSA-N 458.608 6.687 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(Br)cc1 4786611 PMDYKBGXZWTOKX-QHCPKHFHSA-N 489.373 5.735 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3nnc4c(C)cc5cc(C)ccc5n34)sc2c1 6134295 QDAPFXJAJNDNJR-UHFFFAOYSA-N 463.588 5.239 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 6599490 ALOSVUUWOBRTBF-UHFFFAOYSA-N 474.941 5.839 0 40 JKAB COc1ccc(CN(CC[C@]2(Cc3ccccc3)C[C@@H](C)N(C)C[C@H]2C)C(C)=O)cc1OC 8398722 QMYJRGWDZJUCJC-DQCZWYHMSA-N 452.639 5.032 0 40 JKAB CCC(C)(C)[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(C)cc4C)c4ccccc43)c2C1 8438956 FTLAVNCKAJUACL-HXUWFJFHSA-N 475.654 7.545 0 40 JKAB COc1ccc(-c2cs/c(=N\C(=O)c3ccccc3Br)n2-c2ccc(C)cc2)cc1 8765897 USSUOUOGHWCIIA-LCUIJRPUSA-N 479.399 6.026 0 40 JKAB O=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)c1ccc(Br)o1 8775829 UGSOYWWTITYZLQ-UHFFFAOYSA-N 454.202 5.304 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1F)c1ccccc1F 8810698 KTIIBSWRQCXILM-UHFFFAOYSA-N 494.519 5.597 0 40 JKAB CCOc1cc(-c2ccc(OC)c(OC)c2)c/c(=N\c2cccc(OC)c2)c2c(C)oc(C)c12 8838202 NNNGCJSMDVOWPR-BYNJWEBRSA-N 459.542 6.374 0 40 JKAB biogenic COC(=O)c1c(C(C)(C)C)oc2cc(C)c(NS(=O)(=O)c3cccc4cccnc34)cc12 8870387 RVXMDQJSYGULBO-UHFFFAOYSA-N 452.532 5.174 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)sc2c1 8903278 HEYWHAQUPABWDM-LBPRGKRZSA-N 467.374 5.966 0 40 JKAB COC(=O)[C@]12CC[C@@H](C(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 8918076 NPQIEWBHYLCYHS-SVAFSPIFSA-N 470.694 6.399 0 40 JKAB biogenic CCOc1cc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccccc1 8918587 WWGUDWUXFAXHEG-HLARWJPQSA-N 454.570 5.301 0 40 JKAB biogenic O=C(C[C@@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21)c1ccc(-c2ccccc2)cc1 8927771 VHMPWVSYHZMHNA-LJAQVGFWSA-N 451.497 5.500 0 40 JKAB Cn1ccnc1SCC(=O)N1c2ccccc2[C@](C)(c2ccc(Br)cc2)CC1(C)C 8951332 AEFDKIAPGFSXNA-DEOSSOPVSA-N 484.463 5.796 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N[C@H]2CCCc3ccccc32)n1Cc1ccccc1 9056809 GQXXBGSCXQNNMU-QHCPKHFHSA-N 458.587 5.181 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 9218238 POPFEXCVAAGCTP-KRWDZBQOSA-N 487.633 5.278 0 40 JKAB COc1cc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3cc(C)ccc3C)c2cc1OC 9228318 VCPQGSKEMHFHNU-UHFFFAOYSA-N 485.584 5.195 0 40 JKAB Cc1ccc(-n2c(/C=C/c3c(C)n(Cc4ccccc4)c4ccccc34)nc3ccccc3c2=O)cc1 9235229 IIXBABVIZUKGLZ-QZQOTICOSA-N 481.599 7.176 0 40 JKAB CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCc1ccc(Br)cc1 9390930 GYFOMOZNKOGPEQ-UHFFFAOYSA-N 489.483 5.185 0 40 JKAB O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1 9391187 MOQGHBZWFOKPSS-DEOSSOPVSA-N 455.624 5.297 0 40 JKAB O=C1c2[nH]nc(-c3ccc(Cl)cc3)c2[C@@H](c2ccccn2)N1CCc1c[nH]c2ccccc12 9421223 OKTQRJNRZPMUGG-RUZDIDTESA-N 453.933 5.394 0 40 JKAB COc1ccc(-c2cc(OC(=O)c3oc4c(C)c(C)ccc4c3C)cc3sc(=O)oc23)cc1 9430749 PIRYYSOPOQPYEG-UHFFFAOYSA-N 460.507 6.421 0 40 JKAB CCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(Br)cc3CC)c2c1 9445968 SSXVOIKXHWLARS-UHFFFAOYSA-N 493.832 7.695 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C2=O)cc1 9455045 IEDYHFDKIHVILF-NXCFDTQHSA-N 456.542 5.307 0 40 JKAB CCCCc1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)cc1 9510954 KTZJCDYDCXLKDO-UHFFFAOYSA-N 450.542 5.292 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2Cl)CC1 9526235 FOLKOFQIGZABGQ-UHFFFAOYSA-N 490.047 5.805 0 40 JKAB O=C(Cc1sc(-c2ccccc2)nc1-c1cccs1)NCCc1ccc2c(c1)OCCO2 9575589 CURFZASOBSZIFC-UHFFFAOYSA-N 462.596 5.211 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 9595392 SXIBOUGQQJPSFX-KRWDZBQOSA-N 461.974 5.604 0 40 JKAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(C2=N[C@H](C)CS2)c2ccc(Cl)cc2)cc1 9712177 SNZBPKOIRBRYNN-MRXNPFEDSA-N 489.000 5.486 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 9781085 USJAKYHNGIVAAA-KOZAUXTDSA-N 458.887 5.739 0 40 JKAB CCCCN1C(=O)[C@](O)(CC(=O)c2c(C)cc(C(C)(C)C)cc2C)c2cc(Br)ccc21 10058816 XUSSCDWTUXVTEB-SANMLTNESA-N 486.450 5.971 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 10146554 TZWMTSGOHKZPLR-HHHXNRCGSA-N 486.593 5.316 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 10377265 FIQGZDJUHYVKLM-CYBMUJFWSA-N 490.441 5.741 0 40 JKAB C[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cc1 11348898 WATQOTHOIWTNJA-ZHRRBRCNSA-N 492.988 5.553 0 40 JKAB O=C(CSc1nnc(C[C@H](c2ccc(F)cc2)c2ccco2)o1)Nc1ccc(Cl)cc1 12390810 STKDQNRVRYQFCC-GOSISDBHSA-N 457.914 5.561 0 40 JKAB COc1ccc(CN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1 12479399 RHCCMGHUYGFQMG-RUZDIDTESA-N 480.992 5.774 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)Cc1ccsc1)c1ccc2c(c1)OCCO2 12483587 HKGFQHXUZGFQFL-MHZLTWQESA-N 490.625 5.285 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C(=O)N(C)C)c3ccccc3)n2-c2ccc(C)cc2)cc1 12553390 DDKVYMHIXWPKFW-HSZRJFAPSA-N 458.587 5.173 0 40 JKAB FC(F)Sc1ccc(NC(=S)NNC(=S)Nc2ccccc2C(F)(F)F)cc1 12619555 FCOLEFRXRYUZHC-UHFFFAOYSA-N 452.499 5.208 0 40 JKAB COCCn1c(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nnc1-c1ccccc1 12624240 OTCYLAVXARGLJB-JOCHJYFZSA-N 462.550 5.203 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1)OCc1ccccc1 12633378 VTAYIYHMFZUORQ-DEOSSOPVSA-N 496.592 5.539 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3ncc(-c4ccc(OC)c(OC)c4)c3n2)cc1OC 12843930 JJOBFJJIGNTXFA-UHFFFAOYSA-N 459.424 5.117 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1sc(C)nc1-c1ccc(F)cc1 12861944 MECSZGITAWTUOQ-UHFFFAOYSA-N 479.499 5.306 0 40 JKAB CCCCn1c(=O)c(CCC(=O)O[C@H](C)C(=O)Nc2ccc([C@H](C)CC)cc2)nc2ccccc21 13038577 FMCCYBTYSBOBRD-WOJBJXKFSA-N 477.605 5.213 0 40 JKAB COc1cc(-c2nnc(SC[C@@H]3COc4ccccc4O3)n2C2CCCCC2)cc(OC)c1OC 13133911 LPWYFGIXOAYFPH-IBGZPJMESA-N 497.617 5.408 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O 13495889 GGAFQLPXWNDASZ-SANMLTNESA-N 486.664 5.473 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)cc1 13497923 RNSPUCALPJVQIY-HHHXNRCGSA-N 494.632 5.657 0 40 JKAB Cc1ccc2cc(CN(C3CCCC3)[C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)c(=O)[nH]c2c1 13498576 DJFDDINYAMTDSH-SANMLTNESA-N 488.611 5.152 0 40 JKAB CC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(C)cc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 13499217 IYTXLSHAOZNJKS-UHFFFAOYSA-N 488.609 5.047 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500741 VGLSRMLGCULHNZ-QFIPXVFZSA-N 462.598 5.023 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2ccccn2)cc1 13502379 PWOJZVMRBYQIDV-SANMLTNESA-N 475.658 6.099 0 40 JKAB Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1C 13502612 YIIJJSJDBMMMDT-UHFFFAOYSA-N 474.630 5.574 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3c(C)cccc3C)cc2c1)S(=O)(=O)c1ccc(OC)cc1 13609869 GLIORFWBZPVNTH-UHFFFAOYSA-N 494.638 5.994 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](NC(=O)C13CC4CC(CC(C4)C1)C3)C(C)C)oc1ccccc12 14017574 RASVCLOFBCHINX-ALLBAJJYSA-N 474.601 5.890 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nc3ccccc3c(=O)n2C2CCCC2)cs1 14094260 IKVOWHMTRKDYPB-UHFFFAOYSA-N 476.627 5.945 0 40 JKAB C[C@@H](Sc1nc2sccc2c(=O)n1-c1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 14109694 KOPBCOZNGIQBCJ-GFCCVEGCSA-N 476.410 5.873 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc(Br)ccc1Cl 14277499 WHCAMUAMUSZBIX-UHFFFAOYSA-N 473.779 6.640 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccco4)c(OC)c2)N3)C1 15946248 DRDDXOWKHJZZKN-QMHKHESXSA-N 494.613 6.539 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)c3)nc2c1 16348455 VDPKUQHUCQUSMM-UHFFFAOYSA-N 465.347 6.362 0 40 JKAB CCOc1c(Br)cc(Br)cc1CNCCc1c[nH]c2ccccc12 16688073 OWRZSYMSYDVNFR-UHFFFAOYSA-N 452.190 5.424 0 40 JKAB CCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 16752389 HQWRNSXBQYZATE-SANMLTNESA-N 469.537 5.726 0 40 JKAB COc1ccc(-c2nn(CC(=O)Nc3cc(C)ccc3C)c(=S)n2-c2ccccc2C)cc1 16769273 BOSFBPSVROEQGK-UHFFFAOYSA-N 458.587 5.643 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccc(OC)cc2)cc1 16789069 BAMZPMYUTPPHIV-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(F)ccc4O)c3[C@H]2c2ccc(C)cc2)cc1 16806628 JKQQZFGEGCJVND-AREMUKBSSA-N 457.505 5.026 0 40 JKAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)c4ccccc4C(F)(F)F)ncnc32)c(C)c1 17026137 RGEZLWRKKZZFEU-UHFFFAOYSA-N 491.477 5.198 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@H](c2cccs2)N2CCN(c3ccccc3)CC2)c1C 19880304 LOZZMOMMUQKBDU-SANMLTNESA-N 487.694 6.590 0 40 JKAB CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)c1ccccc1 20039034 PJWUEPRBNBAJEC-HSZRJFAPSA-N 497.488 5.439 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1 20610172 PKCZPYNPBFZKOF-UHFFFAOYSA-N 456.933 6.457 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccc(-c2cccc(Cl)c2)o1 21124199 UMFIMBDHKSUTFZ-UHFFFAOYSA-N 477.870 5.063 0 40 JKAB COc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 22275132 BCIQXIYBGUDNGU-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22320067 XLEMUSMJNMZJOQ-QHCPKHFHSA-N 487.021 5.120 0 40 JKAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 22524715 UVPBAFJCURVYQS-OAQYLSRUSA-N 458.967 5.245 0 40 JKAB CCN(CC)Cc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 22533520 QEPLNOZFYXPJCW-UHFFFAOYSA-N 472.010 5.235 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cccc3c(O)cccc23)cc2ccccc2c1Br 22718112 NNZXLTDQWGBNFY-UHFFFAOYSA-N 481.371 5.597 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)ccc3o2)c1 22740234 WRMLLMTWCQUJMC-DHZHZOJOSA-N 482.967 7.985 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4c(OC)cccc4OC)cc3)nc2c1 22747747 PJLITTWQHISDRE-MRXNPFEDSA-N 489.597 6.152 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 23552486 KZRVCYWFZBIDPC-UHFFFAOYSA-N 466.969 5.690 0 40 JKAB O=C(N[C@@H](Nc1ccc(SC(F)F)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 27016285 QDHKSKHNGXBLNJ-CQSZACIVSA-N 460.160 6.193 0 40 JKAB O=C(N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@@H]1Cc2ccccc2S1 29956124 KIJZFULTOQTFPH-LEWJYISDSA-N 453.489 5.504 0 40 JKAB CCCCc1ccc(Nc2nnc(SCc3cc(=O)n4c(n3)sc3ccccc34)s2)cc1 32910547 QHRDJNLGAWWNJH-UHFFFAOYSA-N 479.656 6.139 0 40 JKAB C[C@@H]1S/C(=C/c2nc3ccccc3s2)N(CC(=O)c2ccc(Br)cc2)C1=O 33634270 SFSOAHWPDNEYHT-NJDFMEINSA-N 459.390 5.204 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2ccccc2)c(Cl)c1 34839319 ZSCWSHQOJNOZDX-JOCHJYFZSA-N 483.977 5.125 0 40 JKAB CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1cc(I)ccc1Cl 34965794 RCEJEXXSRFNZND-NSHDSACASA-N 472.779 5.585 0 40 JKAB CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1 39014143 ZSSKGAAIGRYCEP-SDDNWOMQSA-N 456.711 6.320 0 40 JKAB biogenic CC(C)(C)c1ccc(C(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)cc1 39404515 YPDVPDLZWSQXQD-LRSNYNGHSA-N 460.668 7.544 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1 39773556 QQNMVEIHNNQTED-FQEVSTJZSA-N 459.565 5.167 0 40 JKAB Cc1ccc(-c2nc(N3CCN(CCc4ccccn4)CC3)c3oc(-c4ccccc4)nc3n2)cc1 41155215 JYNPGWRJOBWBRI-UHFFFAOYSA-N 476.584 5.020 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 57345415 IGGDRFPOOKJVIS-UHFFFAOYSA-N 457.599 6.586 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3cccc(C)c3C)nc3ccsc3c2=O)cc1C 57426355 DBLWTJPWBBURFK-UHFFFAOYSA-N 463.628 5.471 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3c(C)cccc3Cl)nc3ccsc3c2=O)c1 57487471 MCRHJAMQKZTQOI-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(COc2cccc(C)c2C)o1 59176166 JOCJGBLWTNSNHT-UHFFFAOYSA-N 462.369 5.067 0 40 JKAB CC(C)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)c1 67689406 XMUYCNKNVJMEME-UHFFFAOYSA-N 478.017 5.952 0 40 JKAB COc1cccc(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4cc(C)ccc4n3)cc2)c1 89657544 RHGOZJPGFRRRQJ-UHFFFAOYSA-N 460.537 6.610 0 40 JKAB Cc1ccc(N2C(=S)N[C@H]3c4cc(C)ccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(C)cc2C)cc1 100031363 SMXIIYXEZRMOBB-VBOOUTDYSA-N 471.626 5.720 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C1=O 100187247 ZXMAQVWJQVIJPQ-SZUBIPLGSA-N 451.953 6.072 0 40 JKAB Cc1cccc(N2C(=O)[C@H]3[C@H]4C[C@@H]5[C@]6(C)CCC[C@@](C)(C(=O)O)[C@@H]6CC[C@]5(C=C4C(C)C)[C@@H]3C2=O)c1 100576495 MRRXYEYSIFOGFP-VJJCWPRKSA-N 489.656 6.010 0 40 JKAB FC(F)(F)c1nc2n(n1)[C@H](c1ccc(Cl)c(Cl)c1)C=C(c1ccc(Cl)c(Cl)c1)N2 102264033 OCYFUWNHQWJAFR-HNNXBMFYSA-N 480.104 6.967 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1OC 102328607 PRMWWNRKXKTDIJ-LSTDLKDCSA-N 467.591 5.528 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc1 102654500 SXVRRKDIJHLEMV-XDKVJHQISA-N 492.619 5.993 0 40 JKAB Fc1ccc(Cl)c([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)c1 106937337 HCMGQUAVSAPMRW-PXNSSMCTSA-N 463.759 6.545 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCc1ccc(C)cc1 106973975 MUPWEEALJBHRRX-UHFFFAOYSA-N 478.789 7.140 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCc1ccccc1F 107043149 XBYKAPIYOJJZHV-UHFFFAOYSA-N 468.725 6.580 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1sc2cc(Cl)ccc2c1Cl 107904543 QKXYALAABJNNFD-UHFFFAOYSA-N 457.313 7.408 0 40 JKAB Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2ccccc2C)cc1 109016562 RTMYGFBSLLXURC-UHFFFAOYSA-N 472.614 5.811 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccc(OCc2ccccc2)cc1 109043610 BTMQJPCZPHJMDA-UHFFFAOYSA-N 480.033 6.036 0 40 JKAB CCC1(CC)C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@@H]1OC(C)=O 118924193 QLRYFCBBKNTSOH-ZDOIZPDXSA-N 484.809 9.376 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2cccc(C)c2C)cc1 198082704 FTWNOGTVISNQHA-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1cccc2ccccc12 214954497 HWVKCKUSZIVGCA-YZSQISJMSA-N 451.547 6.655 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222853035 IBSJSGHBYWHNBU-QFIPXVFZSA-N 497.488 5.567 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 222946034 QDMHQGOHEXTCJH-INIZCTEOSA-N 467.462 5.559 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 223010570 CEAQJBAAJUOJHZ-HHHXNRCGSA-N 493.047 5.303 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(Cl)cccc1Cl 223177884 UJDSLPKMFUKRCF-RUZDIDTESA-N 483.439 5.621 0 40 JKAB Cc1cccc([C@@H](NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c2ccccc2)c1 223228410 CTYPEMROHDHJLM-SANMLTNESA-N 485.049 5.409 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 223260929 AJSGRIBPYGOLLQ-YWEHKCAJSA-N 488.697 5.783 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 223361655 SFABMMPQBZTGPO-KRWDZBQOSA-N 499.866 6.139 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223498090 WEMZZSQRJHMXRQ-XMMPIXPASA-N 487.402 5.451 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)ccc1C 223584930 CVZZCGCHIKGNRL-QDPGVEIFSA-N 491.075 6.054 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc2C)cc1 223601866 SDRPHCURUTYKDE-UHFFFAOYSA-N 474.582 5.066 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 224245523 BABJAJRUKQCNJL-QGZVFWFLSA-N 467.462 5.416 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 224249578 FAWGWFZJVUZJDB-DNQXCXABSA-N 480.420 7.134 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)c1 224315311 TXBBYSSPRODHHO-LOSJGSFVSA-N 460.002 6.789 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 224364519 FLCUTVVTWKDENF-HSZRJFAPSA-N 457.014 5.202 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1cccc(C)c1 224384785 MNABRCXSEZESSY-UHFFFAOYSA-N 458.327 6.127 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C1CCCC1 224492794 SMFUULIFLBOISZ-ZEQRLZLVSA-N 495.490 6.555 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224515367 LUBNLPUXBJJQDW-IBGZPJMESA-N 476.231 5.786 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)c1 224543223 JNWXMVWUDHRVMG-FTJBHMTQSA-N 454.599 5.675 0 40 JKAB Cc1cccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 224724795 WNRVJOFYPPFQQY-RUZDIDTESA-N 482.668 6.383 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(Cl)cccc1Cl 224736167 JVKFJNYMSHNKQL-CQSZACIVSA-N 486.237 5.240 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)c1 224827854 MSMWDDLSTCRUEA-OALUTQOASA-N 476.421 5.100 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224837669 GNGWKRCYKNKRPJ-NRFANRHFSA-N 454.586 5.159 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 224872005 IGBNAMFBSHDWCN-QHCPKHFHSA-N 463.449 5.732 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 224875649 NRDFTYIVMJAMDT-SANMLTNESA-N 495.088 5.738 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224903837 YSFWFBVDKPYKDW-GOSISDBHSA-N 461.433 5.711 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)NC(c3ccccc3)c3ccccc3)o2)cc1 224914363 SJODDJKVQJWZAW-UHFFFAOYSA-N 460.533 6.537 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)cc1Cl 224925209 YYJJJXYJCIUOGG-UHFFFAOYSA-N 492.428 5.164 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 225027395 XMSZQGYEYPSQDJ-VWLOTQADSA-N 452.664 5.566 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 225208247 LBLZTXUBXFEVDF-CABCVRRESA-N 455.813 5.521 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 225353554 RCBFLLMSUFZBNL-AREMUKBSSA-N 466.691 5.527 0 40 JKAB COc1ccc(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225557354 GQRGGZYRWDUJDQ-UHFFFAOYSA-N 460.643 6.143 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)cc1 225566612 QREDQZYZFMOAQI-FTJBHMTQSA-N 473.646 5.145 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225576408 SOAYACYVPWGUNE-UHFFFAOYSA-N 455.426 5.394 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225580742 DVKREIJTDUDMQG-UHFFFAOYSA-N 460.174 5.746 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 225707841 AOHZMXHNUOJYEB-FQEVSTJZSA-N 487.482 5.695 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)C2)c1 225923783 OSNBPFZZPADYMW-HXUWFJFHSA-N 499.032 5.789 0 40 JKAB CC1CCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3ccccc3Cl)n2)CC1 225937351 DIRJPGRBCSYHTL-UHFFFAOYSA-N 493.080 5.373 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)Cc2ccc(Cl)cc2Cl)cc1 226027963 SAYLKKXBIPXGBV-UHFFFAOYSA-N 491.440 5.118 0 40 JKAB Cc1nc2cc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)ccc2s1 257208180 BLBPLRHEWIWYIS-IBGZPJMESA-N 481.543 6.705 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2CCC[C@H](c3cncc(Oc4ccccc4)n3)C2)cn1 257268088 MKEBDWOUWZKGBZ-FQEVSTJZSA-N 467.529 5.179 0 40 JKAB O=C(c1ccc2ccccc2n1)N1CCC(c2cccc(-c3cccc(C(F)(F)F)c3)n2)CC1 257327503 XBPHNGNBLAKLCK-UHFFFAOYSA-N 461.487 6.335 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(Br)c(OC(C)C)c(OC)c3)N21 260753017 ASPSPHQOTUUQLD-XPGWFJOJSA-N 476.440 5.619 0 40 JKAB Cc1c(Br)ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c1C 408535242 NHVCKIXJZVSOTL-UHFFFAOYSA-N 494.414 5.496 0 40 JKAB Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)c1C 408591610 ITMYTBHLPNBIFG-OAQYLSRUSA-N 477.413 5.139 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@H](C(=O)Nc4nnc(C)s4)CC3=O)cc2)c1 408689467 RYMOJMRGFQIUDL-QGZVFWFLSA-N 450.564 5.062 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1 408695327 PYUHKJPUXVDEHL-UHFFFAOYSA-N 481.325 5.487 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705211 ZTXFRFHINJFYNL-PPHZAIPVSA-N 479.045 5.865 0 40 JKAB Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc(C)c1Cl 408706202 XBVGETJEFCXUPH-MRXNPFEDSA-N 493.412 5.817 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccc(Cl)cc3)cc2)c1 408921349 GQNBDZDPCRETHB-MRXNPFEDSA-N 461.008 5.569 0 40 JKAB O=C1S/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C(=O)N1c1ccccc1 408960357 FEKFDDRROJBNEU-GZTJUZNOSA-N 492.803 7.088 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)c2ccccc2)cc1 408999170 PMYCISKORKWBFQ-HHHXNRCGSA-N 470.594 5.710 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3F)c(Cl)c2)C(=O)N1c1ccccc1Cl 409057273 JLXQDAGYHSVRHA-MTJSOVHGSA-N 474.340 6.952 0 40 JKAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 409105238 KBQBUZBEQRBFEQ-UHFFFAOYSA-N 470.904 5.377 0 40 JKAB Cc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1Cl 409112406 CMNRRUDAKSEZMY-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB Cc1ccccc1OCc1nn(CC(=O)Nc2ccc(Cl)c(Br)c2)c(=S)o1 409159781 UNPOOJQFWNHKPW-UHFFFAOYSA-N 468.760 5.148 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)cc1 409180138 VZVHWJBZHDNAER-LFVJCYFKSA-N 472.566 5.503 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(F)cc2)nc1-c1ccc(Br)cc1 409205190 OKSXGRAKBCJPQC-UHFFFAOYSA-N 475.383 6.266 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c1OCc1cccc(C(=O)O)c1 409210551 JLTCHCRWCXUPAO-CIAFOILYSA-N 495.940 5.867 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2cccc3ccccc23)C1=O 409215279 WSPQCHHGCGZKHD-BEXDPUPVSA-N 475.566 5.797 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 409263015 GOOPCEMPVMLOAM-UHFFFAOYSA-N 477.413 5.951 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(Cl)c(C)c3)[C@@](O)(C(F)(F)F)[C@H]2C1 409353409 KFZHJHQDOLFMJH-ZJTDPSCFSA-N 460.924 5.329 0 40 JKAB Cn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1F 409359523 JYVYCFQXETWSQV-UHFFFAOYSA-N 471.410 5.425 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C)c1 409360967 OHDTXPFBXKPVSK-UHFFFAOYSA-N 481.474 6.077 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)cc2)cc1 409412572 XUPCOLMEPFZWFL-UHFFFAOYSA-N 491.613 5.111 0 40 JKAB CSCC[C@@H](NC(=O)C[C@H](c1cccc2ccccc12)n1cccc1)c1nnc2ccccn12 575442999 CHTOQOGVEZDCPK-DNQXCXABSA-N 469.614 5.274 0 40 JKAB CCn1cnc2cc(C(=O)N3CCCCCCCN(C(=O)CC(C)C)c4ccccc4C3)ccc21 643553274 IALNPOAEYNOBNX-UHFFFAOYSA-N 474.649 6.042 0 40 JKAB CC(C)Oc1cccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)c1 643576465 KFXPTOCGHHBAGG-UHFFFAOYSA-N 457.618 6.236 0 40 JKAB CCN(CC)CC(=O)Nc1c(C)cc(-c2cc(C)c(NC(=O)CN(CC)CC)c(C)c2)cc1C 669368979 ULLNKYZWMNZCAT-UHFFFAOYSA-N 466.670 5.148 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1 786829 HDFRLZVFEWIJGO-UHFFFAOYSA-N 481.984 5.711 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)c1 1377281 LKADVDHTVWBGAL-CYBMUJFWSA-N 454.617 5.686 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3ccccc3Cl)cc2)n2ncnc2N1 1418581 WEBSDHVNLRFTGA-DEOSSOPVSA-N 471.948 5.438 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)SC4)c1 1747343 SJJKCVDIEVXTJF-UHFFFAOYSA-N 492.691 6.299 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(-c2ccccc2)cc1 1793798 RXXSOGNWZCLGMZ-UHFFFAOYSA-N 489.687 8.167 0 40 JKAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC[C@@H](C(C)(C)C)C3 1832558 QRCGAWHFUZEHSY-MRXNPFEDSA-N 470.660 5.562 0 40 JKAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1 2079674 LDTVUKFGMJDBKY-UHFFFAOYSA-N 484.573 5.676 0 40 JKAB O[C@@H](CNCCc1ccccc1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2083341 LCZAKHYINOYIQQ-PMERELPUSA-N 496.654 7.322 0 40 JKAB CSc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 2137712 BQCDOFZXPRZBPU-KDSDTBODSA-N 466.631 5.041 0 40 JKAB Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 2235478 DCYWIJIABYWUBZ-UHFFFAOYSA-N 482.359 5.398 0 40 JKAB CCOc1ccc(-n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 2319396 FOSICGAOAFQMFT-UHFFFAOYSA-N 451.530 5.424 0 40 JKAB Cc1ccc(-n2c(SCCc3ccccc3)nc3ccc(I)cc3c2=O)cc1 2328002 GANMHXWAZRLUEK-UHFFFAOYSA-N 498.389 5.634 0 40 JKAB CC(C)Sc1nc2sc3c(c2c2nnc(SCC(=O)Nc4nccs4)n12)[C@H](C)CCC3 2329252 NGKRAFAVLUNFFF-LLVKDONJSA-N 490.705 5.467 0 40 JKAB CCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(Br)cc3)cc12 2349790 XETAJWWTBPOIGQ-UHFFFAOYSA-N 468.141 6.022 0 40 JKAB biogenic Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)no1 2433406 PPQFFBIWTCPXIU-GOSISDBHSA-N 461.688 5.799 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1Cl 2437194 GRPLBVZUIHIIIF-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)n1-c1ccccc1 2632769 AOQPVSPZIJHTEO-UHFFFAOYSA-N 477.589 6.585 0 40 JKAB COc1cc2c(cc1NC(=O)c1ccc3c(c1)C(=O)N(CCc1ccccc1)C3=O)oc1ccccc12 2634333 NDCLKSFVAGKESM-UHFFFAOYSA-N 490.515 5.686 0 40 JKAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C(C)C)cc1)cn2Cc1ccc(F)cc1 2694422 GYERGUYTLVECNT-UHFFFAOYSA-N 465.546 5.154 0 40 JKAB Cc1c(Cl)cccc1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccccc1 2699181 UYQNTNDIZMZLCT-UHFFFAOYSA-N 483.014 6.100 0 40 JKAB aggregator Cc1ccc(-n2cc(-c3ccccc3)c3c(Nc4ccc(N(C)C)cc4)ncnc32)cc1Cl 2714217 YBEFJBXVDQKRRK-UHFFFAOYSA-N 453.977 6.859 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1cccc(OC)c1 2715958 IIXGRXYVFJNFAM-UHFFFAOYSA-N 485.565 5.434 0 40 JKAB O=C(Nc1ccn(Cc2cccc3ccccc23)n1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2793513 SCGMVMVHTSJNFD-UHFFFAOYSA-N 494.505 5.984 0 40 JKAB O=C(CSc1cc(O)cc(-c2ccccc2)c1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 3228676 GWUAXQWFQIBRRQ-UHFFFAOYSA-N 494.641 7.581 0 40 JKAB O=C(O)CSCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 3231442 QSRGBUBWDPLNSE-UHFFFAOYSA-N 480.655 6.209 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccc(-c2ccccc2)cc1 3243328 GEUCVQVSFAFFPE-UHFFFAOYSA-N 454.576 6.294 0 40 JKAB C[C@H](NC(=O)C(=Cc1ccc(OC(F)F)cc1)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1 3243995 DXRWLEFBLNWRBY-OALUTQOASA-N 464.512 5.426 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)c3cccc(C(F)(F)F)c3)cc12 3283859 OLKVPCQHFMJUEE-UHFFFAOYSA-N 478.879 6.107 0 40 JKAB CCOC(=O)c1c(NC(=O)CNc2cc(C)ccc2C)sc(Cc2ccc3c(c2)OCO3)c1C 3340422 FZTXZPACIJMRQB-UHFFFAOYSA-N 480.586 5.220 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3cc(C)ccc3C)c2c1C 3355528 IZUWZKPGKJBNRJ-UHFFFAOYSA-N 464.612 6.878 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2OCc2ccc(Cl)cc2)N1C(C)(C)C 3766968 JQZSFIZXFYBIOX-SANMLTNESA-N 461.993 6.441 0 40 JKAB O=c1oc(-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)nn1Cc1ccc(C(F)(F)F)cc1 4105422 QTOZBKQVWOYKAY-UHFFFAOYSA-N 495.284 6.456 0 40 JKAB COc1cc(NS(=O)(=O)c2ccc(C)cc2)c([C@H](O)c2ccc(Cl)cc2Cl)cc1OC 4529471 QFUJNMZTKOSFLS-JOCHJYFZSA-N 482.385 5.202 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1cccs1)C(=O)O 4983350 RXCZEEXWQDYEOW-FQEVSTJZSA-N 469.628 5.751 0 40 JKAB CC(C)(C)[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(Cl)cc4)c4ccccc43)c2C1 6023364 MESNXVPLMCCLCN-MRXNPFEDSA-N 468.018 7.191 0 40 JKAB CCCCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2ccccc2Br)cc1 8432200 OGBCHVQJAYDWNI-QHCPKHFHSA-N 494.389 5.540 0 40 JKAB Cc1oc2c(cc(NS(=O)(=O)c3ccc(F)cc3)c3ccccc32)c1C(=O)OCc1ccccc1 8439296 SUBRQSUEWQKEEW-UHFFFAOYSA-N 489.524 6.191 0 40 JKAB aggregator COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)[nH]c2-c2ccc(OC)cc2)cc1 8594654 XJJJKPFCRFFVOH-UHFFFAOYSA-N 475.570 5.500 0 40 JKAB COc1ccc(NC(=O)Cc2cccc3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl 8735202 YEZPOTNHNFLEKJ-UHFFFAOYSA-N 480.973 5.484 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3Cc3ccccc3Cl)CC2=O)c1 8758515 DRLIEASNQVJXTM-GOSISDBHSA-N 461.949 5.276 0 40 JKAB CSc1nc(C)c2c(n1)N(c1ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc1)CC2 8782048 BYEOIFACFWMBNT-UHFFFAOYSA-N 452.889 6.061 0 40 JKAB Cc1noc(C)c1CSCC(=O)N(c1ccc(SC(F)F)cc1)c1nc2ccccc2s1 8825650 UQHIDKDFXLWNGU-UHFFFAOYSA-N 491.610 6.814 0 40 JKAB Cc1cc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c(C)n1Cc1ccco1 8861605 OIKZSECMRZIRAE-UHFFFAOYSA-N 457.939 5.337 0 40 JKAB Cc1ccccc1C(=O)Nc1cccc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)c1 8901058 OJDGCRKCKDIKLY-UHFFFAOYSA-N 491.802 6.842 0 40 JKAB O=C(O)c1ccccc1Nc1nc(-c2ccccc2)c(Oc2ccccc2)c(-c2ccccc2)n1 8951501 MLJKWZJNESVXRG-UHFFFAOYSA-N 459.505 7.045 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OC(=O)c1ccccc1 8983584 OQGPCGCXVXCEOX-JWGURIENSA-N 455.510 5.556 0 40 JKAB Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)oc2cc1C 9064599 XBDCXZRNUUZCGN-UHFFFAOYSA-N 459.527 5.010 0 40 JKAB Cc1ccc(C)c(CSc2nc(-c3ccc(F)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116474 NBALWSZUIWEJMO-UHFFFAOYSA-N 473.573 6.084 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9187548 BTAVLCSBJGBRQQ-HSZRJFAPSA-N 486.524 6.080 0 40 JKAB Cn1ccnc1SCC(=O)Nc1cc(Oc2ccc(Br)cc2)ccc1C(F)(F)F 9224104 IXQXREBTUUCFAN-UHFFFAOYSA-N 486.313 5.725 0 40 JKAB COc1ccc(Br)cc1-c1nc(CSc2nnc(-c3ccco3)o2)cs1 9283576 WVCGGBXOKJADIT-UHFFFAOYSA-N 450.339 5.517 0 40 JKAB CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccccc2C(F)(F)F)cc1 9414081 IPEIUOYUHJMMFY-UHFFFAOYSA-N 468.431 6.355 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1 9416511 MVZCCSKIHQYPBI-UHFFFAOYSA-N 460.643 6.268 0 40 JKAB O=C(Nc1nonc1-c1ccc2c(c1)CCCC2)c1cc(=O)c2cc(Cl)cc(Cl)c2o1 9419593 JGGYUYVSMGXIPB-UHFFFAOYSA-N 456.285 5.281 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1 9428845 XKSJAVKQCSYXSO-UHFFFAOYSA-N 468.962 5.288 0 40 JKAB Cc1cccc(Cn2cc(S(=O)(=O)c3cccc(C)c3)c(=O)c3cc(F)c(N4CCCC4)cc32)c1 9435628 NUKKRQKZPHSFHL-UHFFFAOYSA-N 490.600 5.239 0 40 JKAB Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1C1CCCCC1 9464957 ZEXCRUPTIYWAQK-UHFFFAOYSA-N 466.451 5.860 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccccc3)sc2c1 9488185 YXRZREQOGLQAMO-HSZRJFAPSA-N 452.535 6.276 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)c3ccc(F)cc3)n2C2CCCCC2)cc1OC 9580194 HOWVXCTVAZPBKP-UHFFFAOYSA-N 469.582 5.505 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 9599214 VPDBYEZKLQMVNX-UHFFFAOYSA-N 494.875 7.270 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc(Oc2ccccc2)cc1 9614797 XXSIALJMWDHBDM-UHFFFAOYSA-N 463.562 6.702 0 40 JKAB CCOc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3cccs3)cc2c1 9638769 PVDKLDNAWCRFES-QHCPKHFHSA-N 476.001 6.648 0 40 JKAB COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(F)c1 9641195 FBRDOYXFNGUEFE-UHFFFAOYSA-N 484.549 5.054 0 40 JKAB Cc1nc(COc2ccc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)cc2)cs1 9727485 FUJYNISRKMRVBB-UHFFFAOYSA-N 459.575 5.268 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCC(C)C)c1 9751410 UUKHCJDWHFEUNS-UHFFFAOYSA-N 467.616 5.642 0 40 JKAB CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(Br)s3)nc12 10187568 CFEIDXSZDDVGBX-UHFFFAOYSA-N 474.405 5.761 0 40 JKAB COc1cc2c(cc1NC(=O)c1ccc(=O)n(Cc3ccccc3Cl)c1)oc1ccccc12 10409853 KYZWDSXGAAGUKL-UHFFFAOYSA-N 458.901 5.710 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCc3ccc(F)cc3Cl)ccc2c1=O 11865234 RICDZEABBFJNGJ-UHFFFAOYSA-N 478.825 6.859 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)c2ccccc2Oc2ccccc2)sc2c1CCN(C(C)C)C2 11882551 KVXQFUQIOUOIJC-UHFFFAOYSA-N 464.587 5.736 0 40 JKAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCCCCC3)no2)cc1 11905410 CLUAUNDZQROFHM-HSZRJFAPSA-N 453.970 5.351 0 40 JKAB COc1cc2c(OC)cccc2cc1C(=O)Nc1ccc2c(c1)ncn2[C@@H](C)c1ccccc1 12401961 XLDYHDQYSXFXSS-SFHVURJKSA-N 451.526 6.068 0 40 JKAB CCOc1c(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)sc2c1CCCC2 12411318 IYPWPLRTEADMIL-UHFFFAOYSA-N 462.571 5.194 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)Nc1ccc(Cl)cn1 12549934 MVSYQFCICHIZSV-AWEZNQCLSA-N 462.044 5.603 0 40 JKAB O=C(Nc1cccc2ccccc12)C(C(=O)Nc1cccc2ccccc12)C12CC3CC(CC(C3)C1)C2 12560736 RREDNNBYCAHUEG-UHFFFAOYSA-N 488.631 7.403 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)C1(c2cccc(F)c2)CCCC1)c1ccccc1 12566487 KFKRDIPQXYRRBK-RUZDIDTESA-N 461.533 5.878 0 40 JKAB O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1cccc(Br)c1 12595335 KVSNFAJDOIUIJY-UHFFFAOYSA-N 451.345 6.617 0 40 JKAB O=C(NC1CCN(CC(=O)N(C2CCCCC2)C2CCCCC2)CC1)c1ccccc1Cl 12644540 RLRJOJHGCKBBON-UHFFFAOYSA-N 460.062 5.028 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(C)cc3)C(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1 12644771 YAGAPRKQBLNRKK-UHFFFAOYSA-N 468.597 5.985 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C12C[C@@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 12649201 DJHUAHHAFDPAJE-NFAYLAGKSA-N 458.406 5.250 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)N(C)CC(=O)Nc4cccc(F)c4)cc3)sc2c1 12700115 JLKYBSMAMRVKKM-KRWDZBQOSA-N 476.577 5.308 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccccc3OC)cc2c1 12707547 XSBPPGZMJFQHBE-UHFFFAOYSA-N 471.557 5.131 0 40 JKAB CC(=O)c1ccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1 12844473 AYZUREHNNXISMA-UHFFFAOYSA-N 489.475 5.215 0 40 JKAB CCn1c(C[S@](=O)Cc2ccc(Br)cc2)nnc1SCc1ccc(C)cc1 12861020 BMQMOVOITOJWPR-MHZLTWQESA-N 464.454 5.110 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(Cl)c2)c1 13025844 PPSMTSPUHXZOSE-HSZRJFAPSA-N 452.938 5.389 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)COc1ccccc1-c1ccccc1)CC2 13042048 ALARHYCGMDJTJP-GDLZYMKVSA-N 485.605 5.985 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccccc4Cl)cs3)c2)cc1 13069489 LBVSYDMGAPGLBH-UHFFFAOYSA-N 498.029 5.849 0 40 JKAB CC[C@@H](C)n1c(SCc2cn(-c3ccccc3)nc2-c2ccccc2)nc2ccccc2c1=O 13098550 MOESGGIZWFGNIX-HXUWFJFHSA-N 466.610 6.513 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)o2)cc1 13116212 MWFSJXAXPGEGSO-QGZVFWFLSA-N 466.613 5.638 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccnn2Cc2ccccc2)c1 13126539 YXUFBYJASSMFOX-UHFFFAOYSA-N 495.004 5.052 0 40 JKAB O[C@H](CN1CCC(CCCC2CCN(C[C@H](O)c3ccccc3)CC2)CC1)c1ccccc1 13132766 UERUCEISLMQXAE-ISILISOKSA-N 450.667 5.048 0 40 JKAB COc1ccccc1CN(C(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(C)o1 13497342 BHOAMCKZNNPHCE-DEOSSOPVSA-N 466.603 5.491 0 40 JKAB COc1cc(OC)cc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c1 13498319 WMDZMEJWYXRSCN-HHHXNRCGSA-N 492.641 5.450 0 40 JKAB Cc1cc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C 13498889 AROSIMDYIAPRSY-AHWVRZQESA-N 492.668 5.015 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500628 YDRDOWAKNFQVEF-RUZDIDTESA-N 462.642 5.470 0 40 JKAB CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCc1ccccc1OC 13502708 JQGANQJQZZTPMD-UHFFFAOYSA-N 468.575 5.378 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3ccccc3Cl)c(C)nc2n1Cc1ccccc1Cl 13509700 SMFDKADBLCOESW-UHFFFAOYSA-N 482.415 7.081 0 40 JKAB O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CC1 14121925 PBDIEVPEYFGKPX-HXUWFJFHSA-N 498.446 5.275 0 40 JKAB Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 14276373 XFCWHMSHSYKETR-UHFFFAOYSA-N 498.637 5.115 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 14278860 JRXMBUXTDZZSAP-IZZDOVSWSA-N 481.335 6.652 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2C(N)=O)C1 14279108 HJFHPHKFXMUCID-CYBMUJFWSA-N 491.440 6.817 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3nc(Cl)c(Cl)c(Cl)c3Cl)n2)c1 14791655 JZYBLGFUKYVCTI-UHFFFAOYSA-N 479.172 6.088 0 40 JKAB Cc1ccc2ccccc2c1CSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1 15225557 FCGVXECPIGPFGG-UHFFFAOYSA-N 486.438 7.451 0 40 JKAB CC(C)(C)c1cnnn1-c1ccc(/C=C/c2ccc(/C=C/c3ccc4ccccc4n3)cc2)cc1 15634607 GKWHNZNDFNDGOR-BHTJOUODSA-N 456.593 7.454 0 40 JKAB O=C(Oc1cc(-c2cccc(C(F)(F)F)c2)c2oc(=O)sc2c1)c1ccccc1Cl 15906662 HVWXKPUXNJORPQ-UHFFFAOYSA-N 450.821 6.413 0 40 JKAB CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 15980075 SXCMSNKSSISTFN-UHFFFAOYSA-N 450.362 5.871 0 40 JKAB COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(Cl)cc2)cc1OC 16227316 SMNWTYVPJVJFCM-JOCHJYFZSA-N 481.976 5.357 0 40 JKAB CCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16688558 JNIRDHPXOULRRH-UHFFFAOYSA-N 496.232 6.418 0 40 JKAB Cc1cc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4)C3)nc3ccccc32)cc(C)c1Cl 16902958 VBAQXJDBJHHCTF-IRLDBZIGSA-N 490.003 5.267 0 40 JKAB CCCCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004796 LIUCDSMLFSWVRP-AREMUKBSSA-N 478.658 5.483 0 40 JKAB CCOc1ccc(NC(=O)Cn2c(=O)c(CNc3ccc(CC)cc3)cc3ccc(OC)cc32)cc1 20940192 JRIRKKQRTYDZLJ-UHFFFAOYSA-N 485.584 5.222 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cccc(OC)c1OCc1ccc(F)cc1 22110741 ZALOXSMBTXNWRK-UHFFFAOYSA-N 466.538 5.087 0 40 JKAB C[C@@H](NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 22535761 SQTVPNOTNMSNMI-MRXNPFEDSA-N 495.403 5.201 0 40 JKAB O=C(c1ccc(Cl)c(Cl)c1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23426894 DZNDZMAPRCTADZ-UHFFFAOYSA-N 461.339 5.819 0 40 JKAB CC(=O)N(c1nc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)cs1)c1c(C)cccc1C 24980319 SLVLOQBFDSHBAD-HXUWFJFHSA-N 476.671 6.434 0 40 JKAB Cc1c(NC(=O)c2ccc(Br)cc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c(O)c1C 26786987 KPYAYRMLGZLJFK-UHFFFAOYSA-N 494.794 5.510 0 40 JKAB COc1ccc(C(=O)O[C@H](COc2ccc(Cl)cc2)CSc2ccc(Cl)cc2)cc1 28292851 CQCZLRINYZRHKK-OAQYLSRUSA-N 463.382 6.399 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3cccc(OCc4ccccc4)c3)c2)cc1 30754620 KLDWEKDDXARQCF-UHFFFAOYSA-N 463.577 7.046 0 40 JKAB Cc1cc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)ccc1Cl 31903592 YAWOWFZUACNMOB-SFTDATJTSA-N 490.003 5.267 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)c1 32127931 UAFFQSXFEIORKI-UHFFFAOYSA-N 483.549 5.792 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O 32845317 PXIQUULQAJWRFO-UHFFFAOYSA-N 461.591 5.061 0 40 JKAB CSc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)c1 33018310 IFRWTQBIGFXBCO-UHFFFAOYSA-N 494.667 6.701 0 40 JKAB COc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)cc4)sc3c2)c1 33018337 HCGVPAJLQDPNCL-UHFFFAOYSA-N 478.599 5.988 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(O[C@H](C)CC)c(Br)c3)C(O)=NC2=S)cc1 33627881 PWGPUIJRGUMAQQ-CRRKTRLDSA-N 487.419 5.860 0 40 JKAB Cc1cccc(C(=O)N[C@H](c2nnc(SCc3ccc(Cl)cc3Cl)n2C)C(C)C)c1 34882548 BOYKKMYNYNFLHW-IBGZPJMESA-N 463.434 5.850 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(C)c(C)c1)C(c1ccc(C(C)(C)C)cc1)=N2 35397163 KXQNUYUYIFNORU-UHFFFAOYSA-N 490.717 5.986 0 40 JKAB CSc1ccc(CN2C(=O)C(O)=C(c3ccccc3)[C@@H]2c2cccc(Br)c2)cc1 40485710 QERWZWKZVNDIRU-QFIPXVFZSA-N 466.400 6.224 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 44840899 RMWOFEISEZWRRY-XMMPIXPASA-N 493.069 5.431 0 40 JKAB COc1ccc(-c2nn(CN(Cc3ccccc3Br)C3CC3)c(=S)n2C)cc1 48340414 PKPDYQMXRGLETD-UHFFFAOYSA-N 459.413 5.011 0 40 JKAB Cc1ccc2c(Nc3ccc(OCc4ccccc4)cc3)c(C(=O)N3CCSCC3)cnc2n1 49004927 WJOYAJYBVMNTIE-UHFFFAOYSA-N 470.598 5.450 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640704 KJACRMNKCDHNST-XMMPIXPASA-N 476.600 5.261 0 40 JKAB CN(Cc1cccs1)C(=O)COC(=O)c1ccccc1-c1ncc(-c2ccccc2F)o1 58167405 GGQRYKFALSYJNU-UHFFFAOYSA-N 450.491 5.025 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1SC[C@H]1CCCO1 62289249 OFMBBHWAHMQGDP-AREMUKBSSA-N 487.669 5.532 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)NCc1ccc(F)c(Cl)c1 67207995 NCPXCPVAJFBECF-UHFFFAOYSA-N 494.832 5.213 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nc3ccsc3c2=O)c(C)c1 67217392 SLZKLZRFTACYSL-UHFFFAOYSA-N 478.624 5.405 0 40 JKAB Cc1c(-c2nc(-c3cccs3)no2)sc2ncn(Cc3ccc(F)cc3Cl)c(=O)c12 67260406 UUFQCYDNDXDPSY-UHFFFAOYSA-N 458.927 5.386 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Br)cc4)nccn3n2)cc1 67290408 UZCITJONXZDSLD-UHFFFAOYSA-N 483.391 5.288 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C1=O 100302528 PMCHHCDXVNGUTR-UXUXNBJMSA-N 467.952 5.772 0 40 JKAB CCC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 100521167 NSSLGIILDWAHKW-BAVAKQCBSA-N 475.588 6.101 0 40 JKAB COc1cccc([C@@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)c1 101178239 TXGYZICECONAGD-IIMAJNMQSA-N 496.563 6.110 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=S)Nc3ccccc3)[C@@H](c3cccs3)C2=C(O)C1 104161596 TYACMIYFZVYETA-DEOSSOPVSA-N 459.640 7.411 0 40 JKAB C[C@@H](NC(=O)Cc1ccc(Cl)cc1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 109112838 LXCVDXQOJYUZGB-IQGLISFBSA-N 472.029 5.151 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CN6C(C)=O)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 118930181 CUIHFVBXGFUGAP-MOHJIXCCSA-N 497.720 6.117 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@H]3C[C@H](O)[C@@]2(O)C1 118933556 VOKRVQWGBJYQCH-KWIIRQRCSA-N 462.715 6.125 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SCC)c2ccc(C)cc2)cc1 216444104 ADEUBOXWTYBIJF-UHFFFAOYSA-N 484.643 5.340 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 222488431 DJYPBULMANMHOJ-DEOSSOPVSA-N 485.024 5.098 0 40 JKAB C[C@H](C(=O)NCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222846101 YRNAWCBWIKFOJL-GOSISDBHSA-N 455.385 5.270 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)ccc1Cl 222934141 GVDFVUWYNRYWBW-GOSISDBHSA-N 483.033 5.819 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(C)cc1 223147968 WIHXXMDILABPDZ-RTBURBONSA-N 491.495 5.572 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C(C)C 223310297 SGMYEWMBDFPLNQ-QZTJIDSGSA-N 481.058 5.121 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223391587 UJFNUZVHEWKSPV-LJQANCHMSA-N 451.394 5.094 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 223427562 RXTVHJBFUVKJBI-AMGIVPHBSA-N 460.593 5.231 0 40 JKAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223669166 JPHYZONRSRWAKE-NHCUHLMSSA-N 476.385 5.184 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(-c3ccccc3)s2)c2ccc(Cl)cc2)cc1 223882767 IEDFHRBQZJTZJN-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 223889033 YYRXFOUSPHYCHK-SFHVURJKSA-N 460.977 5.114 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 223988174 NRLUPFBSVBUZAC-QFIPXVFZSA-N 465.421 5.268 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(CC)cc1 224099720 NXGVYLPGNLTODB-NDEPHWFRSA-N 472.629 5.103 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1cccc(Cl)c1 224150209 KDBDHPFTANGZIL-UHFFFAOYSA-N 454.929 5.029 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccnc2)N1c1ccc(Br)cc1 224485065 VRQDRQAZDHDAHE-VXKWHMMOSA-N 476.403 5.207 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1COc1ccccc1C(C)(C)C 224512748 MMRUQOUULAAFCG-UHFFFAOYSA-N 461.558 6.001 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccnc2)N1c1ccc(Oc2ccccc2)cc1 224626777 ZLRPRTZWPMNUMC-NSOVKSMOSA-N 489.604 6.237 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)c1 224701169 CLSYGOWLHIRJMC-UAPYWLNTSA-N 460.599 5.554 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c(C)c1 224817526 XIMHLSGJHNHPRF-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB COc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224837212 PONQGWFCSVLINE-GDLZYMKVSA-N 484.640 5.245 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)NCCc3ccc(OC)c(OC)c3)o2)c1 224898166 IGCQZVQYXJGYBU-UHFFFAOYSA-N 458.514 5.007 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224973937 HKLCTLXKCDSDKH-JOCHJYFZSA-N 464.650 5.617 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 225271388 UJQLGWGDVDYBPQ-MSOLQXFVSA-N 487.427 5.857 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 225315533 MPJMDNVFAOTRAL-IAGOWNOFSA-N 497.488 5.567 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 225332705 BSGDZVWPJSHLFJ-ROUUACIJSA-N 495.447 5.493 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 225336499 OHUJPJZAPMJUSQ-MSOLQXFVSA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 225377264 NCUYXFQJWIMFDR-OALUTQOASA-N 477.070 5.553 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)N[C@H](C)CC)cc1OCC 225484648 GFQLZAIYUKYWGK-ZJSXRUAMSA-N 468.638 5.139 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 225583353 CMFTXOUWBHIZAY-URXFXBBRSA-N 452.639 5.393 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)c1 225638588 QCZCFFNEABERGG-RRPNLBNLSA-N 487.673 5.616 0 40 JKAB CC(C)Oc1ccc(NC(=O)C(Cc2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)cn1 225937330 HSGSVTFBJRGMCJ-UHFFFAOYSA-N 471.000 6.690 0 40 JKAB Cc1cc(Oc2ccc(F)cc2)nc([C@H]2CCCCN2C(=O)c2ccccc2Cn2cccn2)n1 257201677 AINHJIXPBKBMLK-XMMPIXPASA-N 471.536 5.329 0 40 JKAB CCCOc1ccccc1-c1ccc(C(=O)O)c(COc2ccc(Cc3ccccc3)cc2)n1 257247164 IXTBLQJLVHPSEP-UHFFFAOYSA-N 453.538 6.405 0 40 JKAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCCN(Cc4ccccc4OCC(=O)O)[C@H]3C[C@@H]21 257274379 NKUDJAZDRDDGQB-WXAIXHMISA-N 471.981 5.085 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3cn[nH]c3C)C2)ccc1Cl 257277562 NYLQAUZIYUQSGH-MUUNZHRXSA-N 495.067 5.390 0 40 JKAB Cc1cc(Oc2ccccc2C)nc([C@H]2CCCN(C(=O)c3ccccc3Cn3cccn3)C2)n1 257305327 SPLCJYUYKKAZET-QHCPKHFHSA-N 467.573 5.150 0 40 JKAB CCc1ccc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(CCc3ccccc3)n2)c1 257334699 YHAPNQLRZLQENZ-UHFFFAOYSA-N 460.961 6.139 0 40 JKAB COc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 260715311 NANWQDHMKUZAIN-GOSISDBHSA-N 488.101 5.706 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)Nc1cccc(Cl)c1 408533108 PTDALZKXTUCGLM-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1NC(=O)c1cccc(Cl)c1 408560722 PQIDQOBIOPSYMS-UHFFFAOYSA-N 498.910 5.811 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)c2C)cc1 408665567 FWKSTXRTGPBBNY-UHFFFAOYSA-N 479.363 6.621 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2ccc(Cl)cc2)cc1Cl 408696715 BKRHVPPPYHYYAH-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2cccc(Cl)c2)c1 408697344 GMTBHEPNDOIWNM-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3C)n2)c1C 408698203 MDKSTORYIPCBKH-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2c(C)cccc2Cl)nc1-c1ccc(Br)cc1 408698326 PFEVXAZCXUOLJL-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2c(C)cccc2C(C)C)C1 408701189 TVCQOMSFQGJRTG-NRFANRHFSA-N 472.651 5.290 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccccc3OCc3ccccc3Cl)S2)cc1 408778020 OOANIPKFBYYHLV-GJFKPFFXSA-N 450.991 6.081 0 40 JKAB Cc1ccc(-c2sc(NC(=O)c3cccc(Br)c3)nc2-c2ccccc2)cc1C 408826418 JHJDFDJBWVZVSX-UHFFFAOYSA-N 463.400 7.109 0 40 JKAB Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(c3cccc(C)c3)OC2=O)c1 408838962 KVTNXUHOQXKKCH-KGENOOAVSA-N 476.326 5.630 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1Cl 408930796 CETMFQVETDOCAM-XKZIYDEJSA-N 497.378 6.064 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 409072484 VPVIJGQBYQRRTA-QOJWJBQSSA-N 489.380 5.594 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409110109 RKTSDKINYPSONC-OALUTQOASA-N 497.730 6.207 0 40 JKAB Cc1ccc(Cl)cc1NCc1cc(Cl)cc(Cl)c1OCc1ccc(Br)cc1 409115349 RJCFDASPEUYQDA-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(C)cc4)C3=O)cn(Cc3ccc(F)cc3)c12 409131211 NOSZDHVCTJGPHY-MYYYXRDXSA-N 470.569 6.940 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C1=O 409137988 YAGBEZYGHOETCE-QRVIBDJDSA-N 464.543 5.285 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(C)=O)cc4)o3)C2=O)c1 409155484 QCMBEGKHSYVNME-LPYMAVHISA-N 492.578 5.546 0 40 JKAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 409184708 ZKEMXDONZVEHIS-UHFFFAOYSA-N 495.453 6.224 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3/NC(=O)N(Cc4ccc(C)cc4)C3=O)cc2Cl)cc1 409230193 XKSXKTHQSRTQFD-YDZHTSKRSA-N 481.379 6.282 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1OCC 409338682 OHXBUHVCKONAIR-JLPGSUDCSA-N 496.629 6.063 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O)c1ccc(Cl)cc1 409366030 ZCGSABOYNSOOEF-OEAKJJBVSA-N 463.942 5.838 0 40 JKAB Cc1c(C(=O)N2CCC[C@H](c3ccc4c[nH]nc4n3)C2)cccc1-c1ccc(OC(F)(F)F)cc1 585294277 VBEGEGPGPMAJKZ-IBGZPJMESA-N 480.490 5.852 0 40 JKAB CCn1cc(Cl)c(C(=O)N2CCCCCCCCN(C(=O)C3CC3)c3ccccc3C2)n1 643557539 PKIZBMAZLCXKIW-UHFFFAOYSA-N 457.018 5.296 0 40 JKAB C[C@H]1COc2ccccc2CCCCC2(CCN(Cc3cc4ccccc4n3C)CC2)C(=O)N1 643563628 HEERVHGBXAAERF-QFIPXVFZSA-N 459.634 5.071 0 40 JKAB CCc1nnsc1C(=O)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643569212 NPJYQJYKHDJSQD-UHFFFAOYSA-N 462.663 6.104 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCc3ccncc3)ccc21 643573134 MLPGNOINJJJPTK-UHFFFAOYSA-N 464.654 5.177 0 40 JKAB CC(C)N1CCOc2ccccc2CCCCC2(CCN(C(=O)CCC3CCC3)CC2)C1=O 643587827 PDDMZEHYEPPGQB-UHFFFAOYSA-N 454.655 5.218 0 40 JKAB Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(=O)(=O)NCc1ccccn1 718288 SUPVXGUZIKUUND-UHFFFAOYSA-N 499.571 5.361 0 40 JKAB CC[C@H](COC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)CS[C@H]1c1ccc(C)cc1 850768 VAQWPTNJWPSUCW-UZLBHIALSA-N 453.391 5.903 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccc(OC)cc1)[C@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 856802 SCOIJSFLELDNJM-OZXSUGGESA-N 453.623 5.822 0 40 JKAB biogenic CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)Nc3ccc(F)cc3)cc2c1 879303 GNPDZPULZJLWKC-UHFFFAOYSA-N 461.562 5.465 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cccc(C(C)=O)c3)n2)cc1 920524 YQXZOCABJSINSM-UHFFFAOYSA-N 475.492 5.495 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CCCCC2)cs1)c1c(F)cccc1F 1366562 KXAHFYXANWSKAI-UHFFFAOYSA-N 467.541 5.810 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2cccc(F)c2)cc1 1422286 ZCBHPHLIXLWPRG-RUZDIDTESA-N 471.488 5.151 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(Cl)cc1Cl 1440414 QILHGXBUEMHCLD-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB COc1ccc2c(c1OC)[C@H](C(Cl)(Cl)Cl)N1CCc3cc4c(cc3C1=C2)OCO4 1560449 CAGHPRDTHLKFCW-HXUWFJFHSA-N 454.737 5.214 0 40 JKAB biogenic COc1cc(/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)ccc1OCCC(C)C 1827265 BANNMORHLUQSFY-KQWNVCNZSA-N 477.630 5.097 0 40 JKAB COC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C(C)C)cc3)N2C1=O 2107286 BQAYHSCPQPCYDP-AHKZPQOWSA-N 493.563 5.561 0 40 JKAB biogenic COc1ccccc1COc1ccc2c(-c3ccccc3)cc(=O)oc2c1COc1ccccc1OC 2145903 PUQCURWDSWVXOK-UHFFFAOYSA-N 494.543 6.635 0 40 JKAB biogenic Cc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc(C(C)C)cc3)C2=O)cc1 2151885 QVJQXVOPWZQHPZ-BHBYDHKZSA-N 477.608 5.485 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)[C@@H](CC)Sc2nc3ccccc3s2)sc2c1CCCC2 2188734 MBMYTTQFJXLTCE-OAHLLOKOSA-N 460.646 5.923 0 40 JKAB CC(C)CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)c1 2333931 BSRKTXFHYDAGCA-XMMPIXPASA-N 474.944 6.016 0 40 JKAB O=c1/c(=C/c2ccc(Cl)cc2Cl)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 2376017 CAEQHIKXOATCBF-VVOOWDFBSA-N 495.456 5.687 0 40 JKAB Cc1ccccc1C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C)oc2c1 2418083 SJYRUIVTDAPVPP-UHFFFAOYSA-N 465.299 6.184 0 40 JKAB biogenic COc1ccccc1-c1nn2c(C(=O)NC3CCCCC3)c(-c3ccccc3)c3c2n1CCCC3 2649087 PMUCZWWMTUJAHT-UHFFFAOYSA-N 468.601 5.877 0 40 JKAB O=C(Nc1ccc(Cl)cc1)C1=C(N2CCOCC2)/C(=C/c2ccc(Br)cc2)CCC1 2650289 JQGFLHGCCSYWHF-FBMGVBCBSA-N 487.825 5.895 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(OC)cc3)sc2c1 2703748 DUSLZAVTEHWOOV-QHCPKHFHSA-N 484.533 5.560 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(oc4ccccc43)c2=O)cc1 2715944 WCBPBCBSFBSIPE-UHFFFAOYSA-N 459.502 5.310 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)cc(C)c4)cc3N2)cc1OC 3012110 AQLGTIKQXNJCMA-UTKZUKDTSA-N 474.483 5.430 0 40 JKAB C[C@@H](Sc1nnc(-c2cccc(Br)c2)n1-c1ccccc1)C(=O)c1ccccc1 3213685 HGSIJWIBTXHFQJ-MRXNPFEDSA-N 464.388 6.060 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 3229047 NROVOLQYWSKWBP-DEOSSOPVSA-N 474.607 5.169 0 40 JKAB Cc1ccc(-c2cc(Nc3ccccc3NC(=O)C(F)(F)F)n(C(=O)c3ccccc3)n2)cc1 3249669 ZTIPTLHXMSZOHT-UHFFFAOYSA-N 464.447 5.791 0 40 JKAB Cc1cccc(-n2c(SCC(=O)N[C@H](C)c3ccccc3)nnc2-c2c[nH]c3ccccc23)c1 3280500 CQCMNSNTTNBONA-LJQANCHMSA-N 467.598 5.694 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3292155 YLZHBFBJRHKQRU-SFHVURJKSA-N 471.944 5.327 0 40 JKAB Cc1nc(NC(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c(Cl)cc1Cl 3302049 QDDJGHICHAGPES-UHFFFAOYSA-N 485.323 5.818 0 40 JKAB O=C1/C(=C/c2ccc(Oc3ccccc3)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 3325886 BXODXQVTUZOVTQ-WGOQTCKBSA-N 475.500 5.931 0 40 JKAB CCCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Br)cc1 3373045 VRSOXAYXAOVHQS-UHFFFAOYSA-N 487.467 5.613 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)c(C)n1Cc1cccs1 3385559 VMOHWHSYIYIJPN-UHFFFAOYSA-N 492.641 5.659 0 40 JKAB COc1ccc(OC)c(-n2c(SCCOc3ccc(C(C)C)c(C)c3)nc3ccccc3c2=O)c1 3436770 YOFKWTDJZGGDLN-UHFFFAOYSA-N 490.625 6.006 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1 4121919 GTJVBKASWXVEKE-UHFFFAOYSA-N 484.021 5.403 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)c1ccc(-c2ccccc2)[nH]1 6474459 PTVCDBXKKOZWJE-MUUNZHRXSA-N 496.586 5.658 0 40 JKAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)O[C@@H](C)C(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1 8384083 JVSALYRDPYJOGC-PKOBYXMFSA-N 493.943 5.308 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1 8435521 UUIHDLPQGPGPSW-OUKQBFOZSA-N 471.276 6.337 0 40 JKAB Cc1ccc(C(=O)NC2CCC(CC3CCC(NC(=O)c4ccc(C)c(C)c4)CC3)CC2)cc1C 8455817 GPKIDQTUKNJTEU-UHFFFAOYSA-N 474.689 6.588 0 40 JKAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1 8605297 XMTWSPZEDDIVPM-UHFFFAOYSA-N 471.478 5.210 0 40 JKAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)C1=O 8622716 WTMWJUBJYNXXAZ-AREMUKBSSA-N 457.917 5.138 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1c[nH]c2ccccc12 8744610 CGKJKOFYXCIHSB-UHFFFAOYSA-N 454.511 5.119 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)nc2ccccc21 8755739 VMMLEXHAISGWAV-IBGZPJMESA-N 475.976 5.606 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)cc1OC 8832129 LHDPOGJLZPDBTQ-UHFFFAOYSA-N 450.494 6.431 0 40 JKAB CCOP(=O)(OCC)[C@](NC(=O)OCc1ccccc1)(c1c[nH]c2ccccc12)C(F)(F)F 8867971 WZHQBWMTTMYJPV-OAQYLSRUSA-N 484.411 6.076 0 40 JKAB CCC(C)(C)[C@@H]1CCc2oc3cc(C)c(NS(=O)(=O)c4c(C)cc(C)cc4C)cc3c2C1 8871871 LCZUBXHGOTYVQP-HXUWFJFHSA-N 453.648 7.008 0 40 JKAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 8883375 GZCMFWSNVGJKAQ-UHFFFAOYSA-N 498.974 5.690 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)o1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 8896968 JOCUNCABKHLZMM-MRXNPFEDSA-N 454.508 5.000 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(N2CCCC[C@@H]2C)cc1 8902312 ZCILSUAXLUPQHP-ZDUSSCGKSA-N 482.216 5.851 0 40 JKAB Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1 8921300 VBCDBEBYRFVJGH-LMSSTIIKSA-N 466.968 7.161 0 40 JKAB O=C(N[C@@H](OC[C@@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccc(Br)cc1 8927359 VOUZVBHUPLKNBV-LESCRADOSA-N 498.676 5.156 0 40 JKAB biogenic O=C(Nc1cccc(-c2nc3ccccc3s2)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 8928293 DTLIPINPQIJIGA-OAQYLSRUSA-N 498.029 5.409 0 40 JKAB CC(C)N(C(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)c1ccc(Nc2ccccc2)cc1 9220764 JNVONFZKRAEPLP-MHZLTWQESA-N 488.613 5.017 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2-c2ccc(Cl)cc2)c1 9307339 KBQVTOXOHUNJRT-UHFFFAOYSA-N 493.032 6.451 0 40 JKAB COc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)c1 9315520 KJVXJRFIZGXNJD-HNNXBMFYSA-N 456.999 5.842 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2c3ccccc3Oc3ccccc32)cc1 9345067 QNHQWFZMONFGTM-UHFFFAOYSA-N 474.516 6.870 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1 9346322 AFRPCAIFVDJDSR-DQEYMECFSA-N 456.546 5.660 0 40 JKAB CC[C@@H](C(=O)Nc1c(C(=O)Nc2ccc(OC)cc2OC)oc2ccccc12)c1ccccc1 9414363 DCSWEXCFXZLGBZ-LJQANCHMSA-N 458.514 5.835 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 9425500 SSFCMPGGEMQEQH-UHFFFAOYSA-N 497.765 7.869 0 40 JKAB CCCOc1ccccc1-n1sc2c(c1=S)-c1cc(OCC)cc3c1N(C(=O)C3=O)C2(C)C 9457377 RYRKZTVEWUEZOS-UHFFFAOYSA-N 480.611 5.901 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3c(oc4ccccc43)c2=O)cc1 9834357 SAFBZCZBAXKYEJ-UHFFFAOYSA-N 485.565 5.488 0 40 JKAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)CC1 9867437 TXRUPBRUBCXNPP-UHFFFAOYSA-N 453.517 5.532 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2c(-c3ccccc3)noc2C)c1 9962145 MHVYLIMBUFWDOX-UHFFFAOYSA-N 495.988 5.771 0 40 JKAB CCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 10013990 MAYILYBVDFAONT-AZGAKELHSA-N 493.401 6.489 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)c1cccc(Cl)c1 10362691 SYDBJNTUMXXWJX-UHFFFAOYSA-N 482.911 5.577 0 40 JKAB COc1cccc(C(=O)CSc2nc(-c3ccc(F)cc3)nc3sc4c(c23)CCCC4)c1 12467913 LFRBCOPVQUALRD-UHFFFAOYSA-N 464.587 6.360 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 12494124 BHXNYXMSKAALSY-ZAGFCXKLSA-N 477.942 7.447 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)nc3ccccc32)cc1 12546447 NLFHWAGNRLRKTH-QHCPKHFHSA-N 489.641 5.997 0 40 JKAB Cc1cc(C)cc(-n2c(S[C@H]3CCCCC3=O)nnc2-c2ccc(Br)cc2)c1 12565556 XWBQZQWPEJWMFT-FQEVSTJZSA-N 456.409 5.917 0 40 JKAB COc1ccccc1NC(=O)N(CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O 12646065 GYIHMHFTVHTMKF-UHFFFAOYSA-N 455.558 5.430 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](C(C)C)N1C(SCc1ccc(Cl)cc1Cl)=N2 12856231 LMAKFMMDVFTZOK-IBGZPJMESA-N 478.401 5.559 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc3ccccc23)cc(-c2nc3ccccc3s2)c1O 12857477 XBRHZSUTIRLTHW-UHFFFAOYSA-N 469.591 6.257 0 40 JKAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)N(C)CC(=O)Nc3ccccc3Br)c2c1 12877898 SJFXRGPXFRPVFA-UHFFFAOYSA-N 488.385 5.683 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2c(C)cccc2C)c1OC 13026070 LJCQXZQXJBJQFC-RUZDIDTESA-N 476.573 5.361 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13032073 LZIBZHZJJOXROX-DEOSSOPVSA-N 493.995 5.065 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)C1c2ccccc2Oc2ccccc21 13038507 SKPMSBMIHXNQRM-UHFFFAOYSA-N 476.598 5.516 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1cccs1 13042353 CJJKYYSYIABMNK-RLWLMLJZSA-N 476.642 6.486 0 40 JKAB Cc1nc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl 13102676 XAUHTBNDPITIAU-UHFFFAOYSA-N 499.276 5.650 0 40 JKAB CCCn1c(C)cc(C(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)c1C 13129159 ACJUUSYRSOIPFR-DTQAZKPQSA-N 497.595 5.816 0 40 JKAB C[C@@H](OC(=O)CCc1nc2ccccc2n1-c1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl 13145821 UAGNTQJXYGOHTC-MRXNPFEDSA-N 482.367 5.835 0 40 JKAB Cc1nc(C)c(C(=O)N(Cc2ccccc2)[C@H](C(=O)NCc2ccco2)c2ccccc2)s1 13563594 RTMVXYFPJCIAFO-QHCPKHFHSA-N 459.571 5.053 0 40 JKAB CC(C)(C)CC(=O)N1CCc2cc(-c3csc(NC(=O)CN4CCc5ccccc5C4)n3)ccc21 13565766 NWLKZGJPEVNUGW-UHFFFAOYSA-N 488.657 5.132 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1nnc2c(-c3cccc4ccccc34)c(C)nn2c1C 13635741 ZJJNOISLSISVCA-UHFFFAOYSA-N 457.921 5.476 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCOc1ccc(C)cc1 13896898 YSRNMAXWLQUWIV-UHFFFAOYSA-N 462.571 5.305 0 40 JKAB COc1cc(C)c(NC(=O)[C@H]2CCC(=O)N(c3ccc(C)cc3)[C@H]2c2ccccc2OC)cc1OC 14119059 KHDWQKKXHITWMS-DWACAAAGSA-N 488.584 5.452 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)Nc1cc(Cl)cc(Cl)c1 14138717 BVSCQTSFHMTLLN-UHFFFAOYSA-N 491.783 6.719 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2SC[C@@H]2CCCO2)cc1 14138957 RXBIOQDRQRGVOP-NRFANRHFSA-N 488.675 5.163 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)ccc3Cl)oc2c1 14270593 MTTZNWFKIWVXCY-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB CCN1CCN(c2ccc(NC(=O)/C=C/c3cc(Cl)cc(Cl)c3OC)cc2Cl)CC1 14273669 JSHRZAVIDFGYON-QPJJXVBHSA-N 468.812 5.449 0 40 JKAB CC1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)cc2Cl)CC1 14273687 PLYPXYYYONGHQK-DHZHZOJOSA-N 455.385 7.142 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)cc1Cl 14275728 TUTPLKHBJLHCKY-UHFFFAOYSA-N 498.007 7.250 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)c3)nn12 14279039 MJDPMQGGUWTQQX-UHFFFAOYSA-N 498.395 6.543 0 40 JKAB Cc1ccc(Nc2cc(N(C)[C@@H](C)[C@@H](O)c3ccccc3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 16040207 LYVPVJUAXBUHNB-ADXZGYQBSA-N 489.575 6.650 0 40 JKAB biogenic Cn1ccnc1[C@H](NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)c1ccc(Cl)cc1 16261875 WUQXAPWNOJDVGM-HXUWFJFHSA-N 485.396 5.560 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@@H](c2sccc2C)N1c1ccc(Br)cc1 16292854 GEYYPQXWJGIITF-QFIPXVFZSA-N 454.393 6.055 0 40 JKAB CCOc1cc(CNCCc2ccc(OC)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 16688468 HVRZIUHOQOEIID-UHFFFAOYSA-N 460.401 6.312 0 40 JKAB CC(C)N(Cc1ccccc1)c1ncnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1 16768300 LJRUECXMCVZLMG-UHFFFAOYSA-N 452.989 7.156 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C)c(NS(=O)(=O)c3ccc(C)cc3)cc12 16779620 GAMHYCNRVMLXFQ-UHFFFAOYSA-N 476.598 5.842 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2OCc2ccc(F)cc2)n2ncnc2N1 17086325 LLAYWJIBAVTKHJ-XMMPIXPASA-N 489.938 5.577 0 40 JKAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 17356576 NITLSQWMQWHCEC-UHFFFAOYSA-N 497.668 5.240 0 40 JKAB COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)c([N+](=O)[O-])cc1OCc1ccccc1 17699154 OXBPZNNJFYXCNG-CIAFOILYSA-N 457.486 5.345 0 40 JKAB COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4cc(C)ccc4C)CC3)c2c1 20382245 KARSLCISBYXXFL-UHFFFAOYSA-N 487.625 5.020 0 40 JKAB CCCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(Cl)c3)ccc2s1 20448192 OJSUJNDQAKYVGB-UHFFFAOYSA-N 481.039 5.308 0 40 JKAB Cc1ccc2ccccc2c1CN1CCN(c2cc(C(C)(C)C)nc3c(-c4ccccc4)cnn23)CC1 20533375 XKJKDBQUAVXPRA-UHFFFAOYSA-N 489.667 6.478 0 40 JKAB COc1cc(C(=O)OCc2nnc(-c3c(-c4ccccc4)noc3C)o2)ccc1OCCC(C)C 21248552 KBCYOWKPNZMDPM-UHFFFAOYSA-N 477.517 5.491 0 40 JKAB Brc1ccccc1-c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1 22116521 KHMJZQFKDOBODS-UHFFFAOYSA-N 467.370 5.943 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 22525842 LPALHNARFAXABW-UHFFFAOYSA-N 461.008 5.529 0 40 JKAB CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4c(OC)cccc4OC)c3)nc2c1 22711773 SEZQLYDFCODWRM-UHFFFAOYSA-N 475.570 5.510 0 40 JKAB CC(C)N1CCc2c(sc(NC(=O)Cc3cccs3)c2-c2nc3ccccc3s2)C1 22714521 JFTPOLMRBHGUOL-UHFFFAOYSA-N 453.658 6.034 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)COc1ccc(Br)cc1 26124600 QWGPNJZXENYOQU-UHFFFAOYSA-N 471.742 5.162 0 40 JKAB Cc1ccc(Cc2cnc(NC(=O)c3oc4ccccc4c3COc3cccc(Cl)c3)s2)cc1 28166507 CZAGSLWPXZYHTD-UHFFFAOYSA-N 488.996 7.273 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccccc3)c(C(=O)Nc3ccccc3F)n2)cc1 28292382 VYRSOAVVIRQZRQ-UHFFFAOYSA-N 461.587 6.620 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc(Br)cc2)c1=O 28537237 SWSYOYYASPLGAH-UHFFFAOYSA-N 496.228 5.219 0 40 JKAB Clc1cc(I)c(OCc2noc(-c3ccsc3)n2)c2ncccc12 31790228 AXRKIPSOGVJANE-UHFFFAOYSA-N 469.691 5.183 0 40 JKAB Cc1cccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(Cl)c(C)c3)CC2=O)c1 31903615 RMGUTFXYZITVGW-IFMALSPDSA-N 490.003 5.267 0 40 JKAB CCOc1cc(-c2cccc(Cl)c2)nc2ccc(C(=O)NCCc3cccc(OC)c3)cc12 32986586 QTIIYIPTURHDNL-UHFFFAOYSA-N 460.961 5.935 0 40 JKAB biogenic CCOC(=O)c1ccc(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2CC)cc1 33278147 KEXIDFZLJXESQX-UHFFFAOYSA-N 493.610 5.052 0 40 JKAB Cc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl 33656855 UOPKAORIDMWNRO-SFHVURJKSA-N 472.994 5.014 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 34701444 RVWCBELVIMCTTB-FQEVSTJZSA-N 477.461 6.333 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O)Nc1ccc(F)cc1F 34861883 JRXWHLNYYKZUSL-SSDVNMTOSA-N 498.482 5.358 0 40 JKAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 35287195 XUQPTOWBSKKXBE-DCFHFQCYSA-N 470.598 5.054 0 40 JKAB CCc1cccc2c(/C=C3\NC(=S)N(c4ccc(C)c(C)c4)C3=O)cn(Cc3ccccc3)c12 39556406 HDGYQLCJAYZHSS-QQXSKIMKSA-N 465.622 6.131 0 40 JKAB CCOc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4cccc(C)c4)cc3)cn2)cc1 49421953 IAPABXOCVHBQKX-UHFFFAOYSA-N 454.530 5.143 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc(-c2ccc(Br)cc2)o1 57317093 UOGLAMSHESCSCA-UHFFFAOYSA-N 470.407 6.480 0 40 JKAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CCc2c(C)nn(CC(C)C)c2C)nc1C 58481076 KANMWWZKDRASGO-UHFFFAOYSA-N 482.650 5.264 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3cccc(Br)c3)sc2-c2ccc(OC)cc2)cc1 59464327 NZQVDULIGWLYKB-UHFFFAOYSA-N 495.398 6.509 0 40 JKAB C[C@H](Nc1ccc(OCc2ccccn2)c(Cl)c1)C(=O)Nc1ccc(Br)cc1 60168525 PXFLICUUJAHWBB-AWEZNQCLSA-N 460.759 5.516 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1 67217590 GJCKWUVXRMZRTC-UHFFFAOYSA-N 492.047 5.155 0 40 JKAB Cc1cccc(Cl)c1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1 67689771 RZIJBTQMVDKQOA-UHFFFAOYSA-N 473.982 5.338 0 40 JKAB CCC(=O)N1N=C(c2cccc(OC)c2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 69375149 ANGDJVIHNLEOPV-DEOSSOPVSA-N 456.571 5.697 0 40 JKAB CC[C@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72215186 QIVKARIPPPQGCR-REWPJTCUSA-N 487.666 5.846 0 40 JKAB Cc1c(CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 79192254 XZPWPQUJWAGMDW-FDDCHVKYSA-N 464.606 5.068 0 40 JKAB biogenic CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1sc(C)c(-c3ccc(C(C)C)cc3)c1C(N)=O)[C@H]2C(=O)O 100538278 IIMCIONEANYPFY-YHBROIRLSA-N 480.630 5.578 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)cc(I)c1O 100716869 MIXDCSSDPOIXTC-FQEVSTJZSA-N 490.341 5.877 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4Cl)[C@H]3C2=O)cc1 101038387 ODJHQDUYRVGTKL-SGNDLWITSA-N 462.933 5.180 0 40 JKAB CCc1ccc(-n2cc/c(=N/c3c(C)cccc3C)c(C(=O)Nc3c(C)cccc3C)n2)cc1 101123007 AWUNUZUOPCAAPQ-JVCXMKTPSA-N 450.586 6.153 0 40 JKAB Fc1ccc(Cl)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(Br)cc3)=NN21 106937267 QBSZWYRITOAXKI-IFMALSPDSA-N 457.730 6.484 0 40 JKAB CCCOC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 118928129 HDCRAXGDAFODLS-QFJQCLQISA-N 472.754 8.960 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccc(Cl)cc4)c(Br)c3n2)cc1 215881415 SBTYAOFTBBQFAK-UHFFFAOYSA-N 466.688 6.806 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222501611 ZYYFRHDFJRHJKT-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 222612877 JHFDWFDWLYSJMO-SANMLTNESA-N 497.466 5.948 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)ccc1Br 222810710 XGWNEUPDJRCBDW-MRXNPFEDSA-N 495.845 5.122 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)cc1C 222910099 PXBXRNREEFQVMH-QFIPXVFZSA-N 476.642 5.255 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 223302072 WZZLMHBDGZNXBL-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccccc1 223316988 DFIGICMVCZQWPO-HOFKKMOUSA-N 474.670 5.642 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 223392971 QCCWGCJDWQXWPC-MHZLTWQESA-N 493.047 5.584 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1C 223446825 GYYLUYKFDURSMO-OAQYLSRUSA-N 497.636 5.055 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)o1 223554873 DQGBXAMOJWGITP-DNQXCXABSA-N 460.990 5.871 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 223704212 QMHOEWBYKDDQMK-HSZRJFAPSA-N 459.030 5.264 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223729276 QCJLRCGFAZDHRY-CQSZACIVSA-N 473.853 5.433 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223898979 GEBOAQTYMWXVAS-OAQYLSRUSA-N 487.830 6.052 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223914209 IKUIJCATJYKTNZ-CLJLJLNGSA-N 498.608 5.591 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1C 224144303 OYSUHFKGUXNTRX-NDEPHWFRSA-N 486.656 5.465 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 224218560 GUEDGEAZTOMMKE-DQEYMECFSA-N 460.002 6.789 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1C 224261111 CDOITVDQVVKBEL-FTJBHMTQSA-N 456.615 5.935 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 224366728 NESJKXZHBVWVKQ-NRFANRHFSA-N 481.395 5.378 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224466927 KFEZGUOYYJNCJF-QFIPXVFZSA-N 479.448 5.613 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 224479061 NDLOQAJIUUIKIO-QFIPXVFZSA-N 481.489 5.787 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1cc(C)cc(C)c1C 224616199 FATMUWCVJLSESR-UHFFFAOYSA-N 479.620 7.109 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)(C)C 224734863 FDANFVLHBJRVAM-GOSISDBHSA-N 489.454 5.067 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 224790884 PTFNGTBTDCWEFC-SFHVURJKSA-N 493.500 6.093 0 40 JKAB CSc1cccc(N(CCCC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)c1 224803781 SRRFQLNEZSYUMV-UHFFFAOYSA-N 468.600 5.493 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 224809277 WQJMITXOQOHLLO-OAQYLSRUSA-N 487.830 5.908 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 224847508 IEUZOQUBRAGVPY-JOCHJYFZSA-N 481.489 6.055 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 224902699 BECIEXOKASULIT-VWLOTQADSA-N 499.438 5.537 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)ccc1F 224908121 LQCHWFNDPBSFNV-ZEQRLZLVSA-N 472.545 5.195 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224941589 IMMVSWSDZQCRRX-UHFFFAOYSA-N 469.338 7.177 0 40 JKAB COC(=O)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)cc1 224953549 NFQWTLRCBHXFOP-UHFFFAOYSA-N 477.314 5.810 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 225097644 VQALRRODFXWXST-ZWKOTPCHSA-N 465.034 5.353 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1Cl 225226270 FNVOZRLTFATHLN-QGZVFWFLSA-N 491.857 5.511 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 225355168 XPBYSLBFEKFSII-UIOOFZCWSA-N 499.592 6.004 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CSc4ccccc4)cc3)CC2)cc1 225476797 WCBVUMBLFXUARQ-UHFFFAOYSA-N 480.655 5.327 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(C(C)C)cc1Br)[C@@H](C)C(=O)NC(C)C 225490059 MKZNYGXKNMRROB-IBGZPJMESA-N 489.454 5.202 0 40 JKAB Cc1ccccc1-c1noc(CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)n1 225533613 GPMYSDRUBODSKC-UHFFFAOYSA-N 474.973 5.749 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(C2CC2)c1C 225544303 KVYPRHCOEKDLQZ-SVBPBHIXSA-N 487.673 5.399 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225576713 GLFFEZUVADVTPQ-NZQKXSOJSA-N 459.030 5.366 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225605683 DDGVPCGNAPSDPD-AVRDEDQJSA-N 479.448 5.711 0 40 JKAB CC(C)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 225702918 ZFNUVUWOPYJYPH-UHFFFAOYSA-N 471.391 5.021 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NC3CCCCCC3)n2)C1 226010379 DAOTZCUROBACRY-HXUWFJFHSA-N 478.710 5.285 0 40 JKAB COc1ccccc1-c1cc(-c2cc(C(C)(C)C)ccc2OCC(=O)O)nn1CCc1ccccc1 257212130 CCBBTZBOHBXQOG-UHFFFAOYSA-N 484.596 6.229 0 40 JKAB CCCC(=O)N[C@]1(C)C[C@H](c2cc(OC)cc(Br)c2O)O[C@@H]2C[C@H](C)CC[C@H]21 257245317 IOYRGGLUIQJZNN-JNMDGONASA-N 454.405 5.105 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)cc1 257266184 MBXLULRISKQMQM-HVCNVCAESA-N 465.041 6.240 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C)CCC=C(C)C)[C@]1(C)CC3 257389093 BQPPJGMMIYJVBR-HBWYAESASA-N 468.766 9.050 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 260718107 RECYGUPZUJVAFS-WOJBJXKFSA-N 484.689 5.150 0 40 JKAB O=C1CS[C@@H](c2ccccc2OCc2ccc(Cl)cc2Cl)N1c1ccc(Cl)cc1 408554238 BZSAVCZHKTUQGW-QFIPXVFZSA-N 464.801 7.004 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 408561304 HNMSFOLZITVLME-UHFFFAOYSA-N 483.735 5.196 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408582930 GDJTUKYZFSONES-SANMLTNESA-N 484.621 5.146 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408592033 NIICOFNFCUKMRT-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB CCCOc1c(Br)cc(Br)cc1CNc1ccc(Br)cc1C 408602923 BMGBBEBKYJYRID-UHFFFAOYSA-N 492.049 6.683 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cccc(Cl)c2C)cc1 408611167 SIRXZYJZUARWJM-UHFFFAOYSA-N 487.065 5.237 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)Cc2cccc(Cl)c2)cc1 408613982 XCBOIWCCLKCVKU-UHFFFAOYSA-N 463.043 5.068 0 40 JKAB Cc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1NC(=O)c1ccccc1 408626706 VYQUUXCJCDGQKD-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)c2)c(C)c1 408647354 WXUUMTOSDBVIEQ-JOCHJYFZSA-N 455.558 5.164 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)c2)c(C)c1 408647746 VMLSWPVENGDKQL-FQEVSTJZSA-N 475.976 5.509 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705057 XPZVDOFCRSAZFF-RUZDIDTESA-N 495.000 5.543 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccc5ccccc5c4)c(OC)c3)S2)cc1 408782077 FSLMYMSHPJUCTM-JLKMOJGBSA-N 496.632 6.589 0 40 JKAB O=C(Oc1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@H]3c4ccccc4C[C@H]23)cc1)c1ccccc1 409000482 YVUFYWXZVYYNMM-VJGNERBWSA-N 461.517 6.075 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl 409004104 ALWFFMJFDPEWLT-UHFFFAOYSA-N 497.831 5.154 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1 409006383 JFUJCDSCLSAMOR-NSHDSACASA-N 482.345 5.034 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O 409010842 LVMQFVSOSGBDDL-MDBUFAAASA-N 462.930 5.331 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nnc2-c2ccccc2)cc1C 409087691 JKATWUOOSGICDV-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CC1CCN(C(=O)Cn2cc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)CC1 409122774 BNMOPNHSLWSECC-IWIPYMOSSA-N 473.598 5.136 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(Cl)c2)C1=O 409124657 KATJJCFHLIGONV-WOJGMQOQSA-N 452.359 5.564 0 40 JKAB COc1ccc(OCCn2cc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)cc1 409126194 DVFQXKSZYCGZTK-ONUIUJJFSA-N 484.577 5.965 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CCOc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 409128081 DORFTNUWCVQOHF-XYGWBWBKSA-N 488.996 6.923 0 40 JKAB COc1ccccc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(C)cc1 409130105 IHUWIKHCHPZCLB-UHFFFAOYSA-N 486.593 5.505 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\SC(=O)N(CCCc4ccccc4)C3=O)o2)c(Br)c1 409133713 QWXSKBHBWHURTE-JCMHNJIXSA-N 482.399 6.687 0 40 JKAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccccc3Cl)c(OCC)c2)N2NC=NC2=N1 409182525 MCPQRVOJPSKTFE-DEOSSOPVSA-N 496.995 5.194 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C1=O 409228326 XIVGBQGGEJQANW-WOJGMQOQSA-N 480.355 5.622 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cc(C)ccc4C)C3=O)o2)cc1 409358931 MTXWCCYBBHFRRU-BKUYFWCQSA-N 478.595 6.031 0 40 JKAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4cc(Cl)cc(Cl)c4)n3C)oc12 409364812 MCEHBZNNSOVFPE-UHFFFAOYSA-N 463.346 5.275 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2ccc(CC)cc2)cc1 409370105 LCGXEMBBAQMIKS-XMMPIXPASA-N 477.586 5.034 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3c(F)cccc3F)ccc2Cl)c1 409407875 ANQOMKMUTDQOPD-UHFFFAOYSA-N 450.894 5.288 0 40 JKAB O=C(C1[C@H]2CCCC[C@H]12)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570261 VAKJHWMZZFBABR-UIOOFZCWSA-N 464.694 5.549 0 40 JKAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cc1c(F)cccc1Cl)CCOCCO2 643574310 OWQOLWZSJJVZDG-UHFFFAOYSA-N 481.995 5.613 0 40 JKAB Cc1cnc(Nc2cccc(CC3CCN(Cc4cnc(SCC(C)C)nc4)CC3)n2)s1 2037834983 OEBFTVNMLLURGI-UHFFFAOYSA-N 468.696 5.583 0 40 JKAB C[C@@H](NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@@H](C(C)(C)C)C2)c1ccccc1 643909 XWZJNYKSGJSUAG-SJLPKXTDSA-N 450.604 6.235 0 40 JKAB O=C1N[C@@H](c2cccc(Oc3ccccc3)c2)[C@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 955961 RHFMOOIGEUEFAI-QTEQDKRBSA-N 490.865 5.236 0 40 JKAB COC(=O)C1=CN(c2cccc(C(F)(F)F)c2)C=C(C(=O)OC)C1c1ccc(Cl)cc1 1074640 PGAMVVQGOXBQRW-UHFFFAOYSA-N 451.828 5.076 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2ccc(Cl)cc2)N2CCOCC2)cc1 1236156 XYRXJNYRTFEXPF-QHCPKHFHSA-N 471.022 5.701 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4F)n12)CC[C@@H](C)C3 1376541 JITCZFJPJBTVSW-CYBMUJFWSA-N 469.611 5.457 0 40 JKAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1Cc1ccccc1 1467256 RASXTZQSKABWBO-HHHXNRCGSA-N 470.569 5.758 0 40 JKAB CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2 1687300 KVTYWHGIZSCFLG-UHFFFAOYSA-N 470.518 5.546 0 40 JKAB biogenic CCC(C)(C)c1cc(Br)c(NS(=O)(=O)c2ccc(N)cc2)c(Br)c1 1706344 RGRHLWHQACQZDY-UHFFFAOYSA-N 476.234 5.282 0 40 JKAB CCN(CC)Cc1ccc(Nc2cc(C)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)cc1 1726884 OUIQTZPGHTUTIV-UHFFFAOYSA-N 472.424 6.136 0 40 JKAB Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(O[C@@H](C)C(=O)OCC(C)C)ccc3c2=O)c1 1770186 BRYITVURGZHAAN-INIZCTEOSA-N 478.463 6.187 0 40 JKAB CCCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc2c1 1770214 HKHFNBUQLJKJFN-CQSZACIVSA-N 464.436 5.598 0 40 JKAB Cc1cc(C)nc(SC2=C(Nc3cccc(C(F)(F)F)c3)C(=O)N(CCc3ccccc3)C2=O)n1 1785655 XULKATVVXGQLKS-UHFFFAOYSA-N 498.530 5.140 0 40 JKAB Cc1ccccc1-n1c(SCc2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 1811699 DJTTUTFNSIFJPR-FQEVSTJZSA-N 474.695 7.199 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)/C=C/c3ccc(OCCC)c(OC)c3)n2)cc1 1904279 HXDZYIPOYHHVFO-NTUHNPAUSA-N 452.576 6.048 0 40 JKAB COC(=O)c1c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)sc(C)c1-c1cccc(Cl)c1 2088794 BYVQYHFVCSBHEC-UHFFFAOYSA-N 478.397 6.613 0 40 JKAB CCn1c2ccccc2c2cc(N3COc4ccc5c(-c6ccccc6)cc(=O)oc5c4C3)ccc21 2118912 VRXNIDOSXJPSMX-UHFFFAOYSA-N 472.544 6.944 0 40 JKAB biogenic CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1ccccc1Cl 2247727 LGPMUBZIWUPADV-DHIUTWEWSA-N 476.964 6.352 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(Cl)cc4)Oc4ccccc43)[C@@H](c3ccc(C)cc3)N2N1 2249929 IOUQYPYAIPJQRX-RPWUZVMVSA-N 473.001 6.143 0 40 JKAB CC1(C)c2ccccc2N(CC(=O)NCc2ccccc2)[C@]12C=Cc1c(ccc3ccccc13)O2 2250408 CVQCSBQNZISGBF-HKBQPEDESA-N 460.577 6.056 0 40 JKAB Brc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccs2)cc1 2254955 NEGJPVXFOOJDTG-LEWJYISDSA-N 463.360 5.315 0 40 JKAB CCCCc1nc2sc3c(SCC(=O)N(C)c4ccccc4)ncnc3c2c2c1CCC2 2300924 SEHBPTDDIZTLKA-UHFFFAOYSA-N 462.644 5.826 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)cc1 2300949 XWFVFBZLUGWSOQ-NRFANRHFSA-N 459.958 5.683 0 40 JKAB CCCn1c(SCc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2351643 WDDJRJGFIXTDEW-UHFFFAOYSA-N 465.062 7.024 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)cc1OC 2399576 RAZYXGYSPGAFFN-DEOSSOPVSA-N 493.918 5.391 0 40 JKAB CSc1nc(NCCCO)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CC(C)(C)OC4 2409515 DEORAHWXOBMPGE-UHFFFAOYSA-N 466.632 5.274 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2-c2ccc(Cl)cc2)cc1 2451734 SZFJNNHQKWNYBU-UHFFFAOYSA-N 492.988 5.398 0 40 JKAB O=c1[nH]c(CSc2ncnc3sc4c(c23)CCCC4)nc2scc(-c3ccccc3)c12 2633618 UEUXSDZACXZGCV-UHFFFAOYSA-N 462.625 5.827 0 40 JKAB CSc1ccc(Cl)c(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c1 2636598 CZXWAKGORRCVCI-QGZVFWFLSA-N 485.989 5.360 0 40 JKAB COc1ccc(S(=O)(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccccc3)c2N)cc1 2699226 SVELHAVLCMVZPE-UHFFFAOYSA-N 478.595 5.455 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(OC)c4)n2)Cc2cccc(C)c2O3)cc1 2715916 ZHGZSTKFPANGPV-UHFFFAOYSA-N 499.592 5.897 0 40 JKAB O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1 2721611 WUNQPEVQAVCTEY-UHFFFAOYSA-N 486.521 5.183 0 40 JKAB O=C(Nc1ccc(Cl)cc1F)c1cc(-c2cccc(Br)c2)nc2ccccc12 2753001 ISRHPOJOTUMLQB-UHFFFAOYSA-N 455.714 6.709 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Br)s2)sc(C)c1-c1ccc(Cl)cc1 2759027 IHDOBNHDONJKSR-UHFFFAOYSA-N 484.824 6.630 0 40 JKAB CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc2c1CC[C@@H](C)C2 2795773 OEPUEGZERRHJBC-CQSZACIVSA-N 450.000 5.809 0 40 JKAB NC(=O)c1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)sc2c1CCCC2 3227737 RMDKAAGMHQJQPA-OUKQBFOZSA-N 474.611 5.292 0 40 JKAB COc1ccc(CCN(C)Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)cc1OC 3263369 VAUUUNOQIQWWGD-UHFFFAOYSA-N 478.593 5.359 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccccc3Br)n2CC(C)C)cc1 3303313 INDPCVBRLTVPDY-UHFFFAOYSA-N 460.397 5.347 0 40 JKAB COc1ccc([C@@H](CNc2nnc(-c3ccc(C)cc3)c3ccccc23)c2c[nH]c3ccccc23)cc1 3324252 GIQIMDHTXPMLMB-MUUNZHRXSA-N 484.603 7.339 0 40 JKAB C[C@@H](OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)Nc1cc(Cl)cc(Cl)c1 3342327 YHHHQTCELCROTQ-OAHLLOKOSA-N 481.339 5.425 0 40 JKAB aggregator C[C@@H](c1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)n1-c1ccc(Cl)cc1)N(C)C 3376245 FONXCHOSEZXRHA-SFHVURJKSA-N 486.085 5.463 0 40 JKAB COc1cc(C(=O)N[C@@H](C)CCc2cn(Cc3ccccc3)c3ccccc23)cc(OC)c1OC 3765600 XKBPWZSUNCMUCB-FQEVSTJZSA-N 472.585 5.467 0 40 JKAB Cc1ccc(-c2nnc(CSc3nnc4c5c(C)c(C)sc5nc(C(C)C)n34)o2)cc1 4400691 YJRONNCFSYDWFR-UHFFFAOYSA-N 450.593 5.730 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC[C@@H]2C4=CC(C)(C)CC[C@]4(C)CC[C@@]23C)C1(C)C 5731931 FKMDSFSBFAGDCK-OFLLUOTHSA-N 468.766 8.740 0 40 JKAB CCCC(=O)Nc1ccc2nc(S[C@H](CC)C(=O)Nc3ccc(Br)cc3)sc2c1 8438324 HOUVTQFXVBBVGM-QGZVFWFLSA-N 492.464 6.307 0 40 JKAB c1ccc(-c2noc(SCc3ccccc3CSc3nc(-c4ccccc4)no3)n2)cc1 8445476 OTGFPLPBEWQONY-UHFFFAOYSA-N 458.568 6.371 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3cccc(C)c3)[nH]c2-c2ccccc2)cc1OC 8594660 IMGZMRJJGDNWCY-UHFFFAOYSA-N 459.571 5.800 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N1c2ccccc2C[C@@H]1C 8824545 HUYPRAAUOWHERC-HNNXBMFYSA-N 481.672 5.270 0 40 JKAB CCOc1ccccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(Cl)cc2)n1 8852489 AEAJPJUZRGXLPC-UHFFFAOYSA-N 461.996 5.107 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O 8871357 ITBMDFGKUAJPPJ-OAQYLSRUSA-N 482.584 5.007 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc(OCc3cccc(C(F)(F)F)c3)cc(O)c2C(=O)O1 8918146 KIRQLVGORSJPEJ-KQEHZQRSSA-N 476.491 6.472 0 40 JKAB COc1ccccc1Oc1c[nH]nc1-c1ccc(OCc2ccc(Br)cc2)cc1O 8973492 SDHYLXUBGGFNGU-UHFFFAOYSA-N 467.319 5.925 0 40 JKAB c1ccc(CC2CCN(c3ncnc4c3sc3nc(-c5ccccc5)c5c(c34)CCC5)CC2)cc1 9015606 PSZMMJMNXSKMSD-UHFFFAOYSA-N 476.649 6.854 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccccc1C(=O)Nc1ccccc1 9111775 DJIZPCKVHBBWHN-UHFFFAOYSA-N 469.570 5.128 0 40 JKAB COc1cccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)[C@@H]2CCCC[C@H]2S3)c1 9232022 ROKYFPAQRWSTNF-WOJBJXKFSA-N 497.617 5.243 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(C(C)C)cc1)N(Cc1cccnc1)C3=O 9243819 ULXNILFBGIOKGJ-XMMPIXPASA-N 458.945 6.019 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C(C)C)nnc1-c1cccnc1 9283350 SCMDSKFPGIJAHW-UHFFFAOYSA-N 457.603 5.800 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2cccc(C)c2)cc1 9307745 BMJTXFAKDOUAMU-UHFFFAOYSA-N 458.587 5.681 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2cccc(C)c2)cc1 9307897 PBFPYIBAFFWAHO-UHFFFAOYSA-N 466.513 5.260 0 40 JKAB COc1ccc(C2=NN(C(=O)CSCc3cc(F)ccc3OC)[C@H](c3ccco3)C2)cc1 9377419 NREJICIJKVDLKS-NRFANRHFSA-N 454.523 5.047 0 40 JKAB Cc1c(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@@H]2CCS(=O)(=O)C2)oc2ccccc12 9409978 XBDXPPPCNBLSDJ-LJQANCHMSA-N 483.973 5.484 0 40 JKAB COCCCn1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc2c1=O 9412288 ASGQKIFNGUGRGW-LJQANCHMSA-N 473.598 5.219 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 9470498 CWYSBJFXLMKKQW-JOCHJYFZSA-N 464.027 5.129 0 40 JKAB COc1ccc(-c2coc3cc(OCC(=O)Nc4cc(Cl)c(OC)cc4OC)ccc3c2=O)cc1 9483659 DSLRSMUEAKGHHB-UHFFFAOYSA-N 495.915 5.157 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 9508336 ARVNLWWYKYKKMV-UHFFFAOYSA-N 462.550 5.262 0 40 JKAB CCOc1cc(/C=C2\CN(CC)Cc3c2nc2ccccc2c3C(=O)O)ccc1OC(F)F 9545476 NGVWORDXBLYUAU-LFIBNONCSA-N 454.473 5.309 0 40 JKAB CCOc1ccc(-c2nc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)sc2C)cc1 9666578 IQQXVLAJSLKREU-UHFFFAOYSA-N 474.586 5.206 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)NCc1ccc2c(c1)OCO2 9666737 MRQWKJRBVWIWRP-OAHLLOKOSA-N 485.009 5.239 0 40 JKAB CO[C@H](C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@@H](OC)c3ccccc3)cc2)cc1)c1ccccc1 9730878 WUJOJBBSXSSJRK-VMPREFPWSA-N 494.591 5.930 0 40 JKAB C[C@@H]1Oc2ccc(N[C@H](C)C(=O)Nc3ccc(Cc4nc5ccccc5s4)cc3)cc2NC1=O 9779802 ARIKWODZJPUOHV-CVEARBPZSA-N 472.570 5.046 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(oc4ccccc43)c2=O)cc1 9834413 NYPJDPNHOMKMQK-UHFFFAOYSA-N 489.528 5.401 0 40 JKAB Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2cc(Cl)cc(Cl)c2)n1 9908175 DTPCAKXFUOWCCA-UHFFFAOYSA-N 461.399 6.878 0 40 JKAB Cc1ccc2nc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)sc2c1 9915346 KFGRJSWHVIEJLV-UHFFFAOYSA-N 482.602 5.531 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 10219083 MMEUWITXLQMUKD-UHFFFAOYSA-N 453.951 5.076 0 40 JKAB Brc1ccccc1-c1nnc(CSc2nnc(-c3ccco3)n2C2CCCCC2)o1 10276608 YJMZCFUVLYAPTL-UHFFFAOYSA-N 486.395 6.148 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 12192926 TZDDXKMZSDMSEO-NOZRDPDXSA-N 463.375 6.399 0 40 JKAB COc1ccc2c(c1)O[C@]1(c3ccc(OC)cc3O[C@H](C)C(=O)O)CCCC[C@@H]1C21CCCCC1 12364885 XGAICFLKIPNUFE-WOOJDVGNSA-N 480.601 6.236 0 40 JKAB Cc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccc(OC(C)C)cc4)oc3C)c2C)cc1C 12415835 MZALZEOTHPGQDY-UHFFFAOYSA-N 460.534 5.300 0 40 JKAB CC[C@@]1(c2ccc(Nc3c(-c4ccc(OC)cc4)nc4ccc(Cl)cn34)cc2)CCC(=O)NC1=O 12418995 VTXJNWAYBYFXHZ-MHZLTWQESA-N 488.975 5.491 0 40 JKAB COc1ccc([C@H](NC(=O)c2ccc(C)cc2)c2nccc3cc(OC)c(OC)cc23)cc1OC 12447618 BZDULKGWCHBIAF-SANMLTNESA-N 472.541 5.097 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)c(C)c1 12473842 OJANLBQUEVFTBG-UHFFFAOYSA-N 463.006 5.859 0 40 JKAB Cc1c(C)c(OC(=O)c2ccc(Br)cc2)c(Cc2nc3ccccc3[nH]2)c(C)c1O 12528801 USHIAWMRDSVMHN-UHFFFAOYSA-N 465.347 5.766 0 40 JKAB Cc1ccc(Sc2ccc(NC(=O)c3cc(-c4ccncc4)nc4ccccc34)cc2)cc1C 12564348 FVLGTGYGDXZXNH-UHFFFAOYSA-N 461.590 7.317 0 40 JKAB O=C(CSc1nc2ccccc2[nH]1)Nn1c(-c2ccccc2)cs/c1=N\c1ccccc1 12574776 JZZORZAKHRSCPD-IZHYLOQSSA-N 457.584 5.188 0 40 JKAB O=C(Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 12679800 DKMGULZFIULCSL-UHFFFAOYSA-N 468.305 6.310 0 40 JKAB CCc1cc2oc(=O)cc(CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)c2cc1Cl 12758901 VOOBVSAHRIFDFQ-IBGZPJMESA-N 499.995 5.878 0 40 JKAB CCN(CC)CCCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2ccccc2c1=O 12784604 HGNVKXWKTIAMMR-UHFFFAOYSA-N 493.460 5.166 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)cc1C 12820163 QMUBRTMAILLNKO-DEOSSOPVSA-N 494.643 5.494 0 40 JKAB COc1cc(NC(=O)CCc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)cc(OC)c1OC 12893888 WQMJPMGEBXAYDM-UHFFFAOYSA-N 465.502 5.062 0 40 JKAB biogenic Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)C2CCCC2)cc1 13027659 DBJYMLBMZUUKTC-NDEPHWFRSA-N 490.648 5.070 0 40 JKAB Cc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)o1 13112294 JRJLMMPHQZDESP-LBPRGKRZSA-N 458.515 5.566 0 40 JKAB COc1ccc(CCNC(=O)CSc2nn(-c3ccc(Cl)c(Cl)c3)c(=S)s2)cc1 13128931 JDCMRICJQYRHKL-UHFFFAOYSA-N 486.471 5.430 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2ccccc2N2CCOCC2)cc1 13147924 NVXCYDHPEZKCPD-UHFFFAOYSA-N 469.610 5.803 0 40 JKAB Cc1ccc(S(=O)(=O)NC[C@H](Sc2nc3cc(Cl)ccc3s2)c2ccccc2)cc1 13150423 OTMPBCWZSFTIHR-NRFANRHFSA-N 475.060 6.070 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)o3)n2)c(OC)c1 13163777 XWJXUHWVJDTNJO-UHFFFAOYSA-N 452.536 5.394 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498114 OLNCJXCEQHXAIV-VWLOTQADSA-N 466.578 5.272 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc12 13499170 QJUNVPWACYPJEU-AREMUKBSSA-N 486.664 5.328 0 40 JKAB Cc1cccc2cc(CN(Cc3cccs3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 13500264 FZQFPGXYDQWJKN-QFIPXVFZSA-N 464.639 5.039 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 13628526 DAUWXDUJIGWLQM-UHFFFAOYSA-N 481.390 6.260 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 13670067 PTQFPHCVZPRFGS-UHFFFAOYSA-N 450.604 5.084 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2ccc(C)cc2Cl)cc1 13758701 JSNKATALLKOYQT-UHFFFAOYSA-N 462.977 6.283 0 40 JKAB COc1cc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc(OC)c1OC 13811219 AWVQYEIOXUAAEM-BCHFMIIMSA-N 494.931 5.337 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1 14269278 HOUYPYLCMMBCGJ-UHFFFAOYSA-N 471.582 6.109 0 40 JKAB CN(C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 14269800 QWJGKSJGOQUWLJ-FMIVXFBMSA-N 460.386 5.846 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)c(Cl)c1 14270219 SENUDKLXMLXLOJ-UHFFFAOYSA-N 472.353 5.942 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc1 14270316 XNAHTXQPHCJAPQ-UHFFFAOYSA-N 451.935 5.543 0 40 JKAB COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Br)c(C(C)C)cc3-c3[nH]c4ccc(F)cc4c3[C@H]21 15021820 IISBECMZSNLIHV-ZRJLEYOISA-N 498.436 7.578 0 40 JKAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C(=O)N1c1cccc(Br)c1 15659655 LIKKPYHHTRGSFE-DDOAZUFRSA-N 482.377 5.873 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)CC1 15827575 HJFRVKOVPFPJJL-UHFFFAOYSA-N 477.611 5.502 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)cc3)o2)cc1 16323293 YPCINKYBCTYLBW-UHFFFAOYSA-N 478.596 7.716 0 40 JKAB CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(Cl)cc23)Cc2ccco2)cc1 17307976 BSYDTBCPLWLNHT-UHFFFAOYSA-N 468.022 6.563 0 40 JKAB O=c1[nH]c(-c2cccc(OCCOc3ccc(Br)cc3)c2)nc2sc3c(c12)CCCC3 18275958 MOXGDUMQIWPEFE-UHFFFAOYSA-N 497.414 5.751 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 20108702 KBAZSBBCBWHDFT-DEOSSOPVSA-N 471.022 5.420 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COCc1cc(-c2cccs2)on1 20168191 NMVXBMXSUCZGMD-UHFFFAOYSA-N 468.556 5.464 0 40 JKAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Cl)c4Cl)ccc3o2)c1 21579568 OWMDNUQOINWVIH-UHFFFAOYSA-N 472.353 5.937 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2cccc(Cl)c2)cc1 22276032 LJCWWFMGWYJWJY-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2cccc(C(F)(F)F)c2)cc1 22276802 HSTVYWIILVONHT-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB COc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 22349645 GXWIDLSHVVUVNU-UHFFFAOYSA-N 470.566 5.100 0 40 JKAB Clc1ccccc1-n1nc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1 22746679 VZBCLTFKRAHNLC-UHFFFAOYSA-N 488.610 7.385 0 40 JKAB COC[C@@H](C)n1c(SCCCC(=O)c2ccc(Br)cc2)nc2ccccc2c1=O 23043067 CWQOYVYRMCSSDO-OAHLLOKOSA-N 475.408 5.122 0 40 JKAB O=C(Nc1ccc(-c2nnnn2C2CC2)cc1)c1oc2ccccc2c1COc1ccccc1 24830386 NYFWVUPIKSCMBH-UHFFFAOYSA-N 451.486 5.253 0 40 JKAB CCCCC1=N[C@@H]2Sc3c(SCc4c(Cl)cccc4Cl)ncnc3[C@@H]2C2=C1CCC2 26464380 RXUVPASBVRSSPB-SIKLNZKXSA-N 476.498 7.716 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 28208506 XLBJDANSJNFNQD-UHFFFAOYSA-N 499.032 5.173 0 40 JKAB Cc1cccc(Cn2nccc2NC(=O)c2cc(Br)c(Br)s2)c1 30527776 MIABOCVKXQJFAC-UHFFFAOYSA-N 455.175 5.079 0 40 JKAB COc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)c5ccc(Cl)cc5)cc4)cn3)n2)cc1 32974710 DQJLVPVKCSLLJY-UHFFFAOYSA-N 485.931 5.563 0 40 JKAB COc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2C[C@@H](C)O[C@H](C)C2)cc1 33676785 GGOZONKTNSXQDC-GAKIBJFNSA-N 464.631 5.824 0 40 JKAB CCOc1ccc2nc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)sc2c1 35200033 FTKUNNQQNPXIRJ-UHFFFAOYSA-N 482.439 6.343 0 40 JKAB Cc1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)cc1 35240719 BUCTVZAYAUIYCP-GOSISDBHSA-N 481.061 7.366 0 40 JKAB O=C(CSc1nc(COc2ccc(Cl)cc2)n[nH]1)N1c2ccccc2Sc2ccccc21 36799891 VWKDJSFTGAETAT-UHFFFAOYSA-N 481.002 5.959 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@@]21C 38250403 JTBDYRSHSZVOOZ-GFANSPSUSA-N 470.782 8.940 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)Nc2nnc(-c3ccccc3)s2)cc1OCC 39752652 DKHSDXLGGPNUAG-UHFFFAOYSA-N 488.569 5.507 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Br)cc3)cnc2SCC(=O)Nc2nc(C)cs2)cc1 44086644 OUHURMDIQJUJKL-UHFFFAOYSA-N 499.459 6.106 0 40 JKAB COc1cc(NC(=O)c2ccc(N(C)CC(C)C)cc2)c(OC)cc1NC(=O)c1ccccc1 58158380 OVLLGHOQSZASNX-UHFFFAOYSA-N 461.562 5.301 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(C)c4)cc3s2)c1 59483441 LFDBBQTUGFLPJE-UHFFFAOYSA-N 493.610 5.605 0 40 JKAB COc1cccc(-c2nc(N3CCN(c4ccccc4)CC3)c3oc(-c4ccccc4)nc3n2)c1 61997335 MLKZPVLVRYSXQH-UHFFFAOYSA-N 463.541 5.287 0 40 JKAB COc1cccc([C@@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)c1 100425771 QUTKBWLGWRDVTL-NIYFSFCBSA-N 492.497 6.808 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)[C@@H](c4ccc(C)cc4)C3=C(O)C2)cc1 100425997 WOKLPIVXNLDIIP-FWUCURJTSA-N 494.591 6.718 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(O)=C2[C@@H]1c1ccc(C)cc1 100429473 QFFORMHEPFFYOZ-RCRUUEGKSA-N 466.581 6.964 0 40 JKAB CC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C)cc1 100490881 PXZQOXSMBUMHHL-UHFFFAOYSA-N 487.375 5.013 0 40 JKAB C[C@H](NC(=O)c1cccc(Cl)c1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 101714800 BOGQLHZBWRYBOS-GAJHUEQPSA-N 458.002 5.222 0 40 JKAB CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102728898 RSYSVVPXMQQROL-XPWALMASSA-N 467.352 5.607 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccccc1SCC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 104748304 OXLVZOYRDCGFOB-FYBXHKAZSA-N 492.729 7.219 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(Br)CCCC[C@]4(C)[C@H]3CC[C@@]21C 118927768 MJAQGDXOCRWNQT-RJGGPJCOSA-N 465.560 8.194 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)c3cccc(C)c3n2)cc1 138876217 XZVGZDUXTWYDQE-UHFFFAOYSA-N 487.559 6.723 0 40 JKAB COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2c(Cl)cccc2Cl)C1=O 214819645 IMPFVCYPOKMXSZ-LZYBPNLTSA-N 473.175 6.001 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C)cc3C)ccc2C)c1 216411466 XLSSHOMMJFNRPO-NRFANRHFSA-N 450.604 5.521 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 222507953 HCFYHLGZCKVLQE-OAQYLSRUSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 222657365 YNUBUFPIVUNNMI-NRFANRHFSA-N 467.462 5.559 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222703914 OVSHBSIWTIBEGN-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 222735040 MTYNCYLZJRBHHI-XMMPIXPASA-N 491.503 6.556 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 222976684 DRZMLEMBEQMZBW-WGDIFIGCSA-N 481.017 5.614 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223241244 VGVZDIQIYHZIFI-INIZCTEOSA-N 485.452 5.699 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 223365655 YCIIVIAECKRCGE-RBJSKKJNSA-N 472.629 5.237 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1C 223400086 NWMKHLZTCVNBNV-RBTNQOKQSA-N 458.627 5.877 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 223850142 WJQWWSXFICQNJC-DHIUTWEWSA-N 481.408 6.062 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223965472 ABICVUBXCASSTJ-CLJLJLNGSA-N 485.613 5.277 0 40 JKAB COc1ccccc1Oc1ccc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)cn1 224004506 XJNNJHJABXLTFY-UHFFFAOYSA-N 482.049 6.724 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 224198833 MILNNZLQIBVGJY-HHHXNRCGSA-N 477.048 5.666 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 224216801 MKJVZZJNDOFGNX-ZEQRLZLVSA-N 480.420 7.134 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1COc1ccc(-c2ccccc2)cc1 224216878 CDALBYCKVIAUDZ-UHFFFAOYSA-N 457.957 7.155 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224287149 ROAMVSFTJGFPSX-SANMLTNESA-N 476.592 5.068 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1cccc2ccccc12 224302894 SALNQZSQNUUAAV-UHFFFAOYSA-N 485.889 7.352 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224311199 CECABLHLSNSKNF-HHHXNRCGSA-N 491.075 6.054 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224314042 GXMYTAXCTFEUSE-RUZDIDTESA-N 485.068 5.883 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1CSc1ccc(C)cc1 224342564 YDAXVLDSXMJWGD-UHFFFAOYSA-N 465.924 7.220 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 224384329 IUBGFMPSLJOEIR-HNNXBMFYSA-N 471.812 5.215 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3OC)o2)cc1 224581321 GPFSUIPCOAUEKW-IZZNHLLZSA-N 471.582 5.926 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)/C(=C/c1cccs1)NC(=O)c1ccccc1 224749617 YSRONBRMTOTGOJ-QNGOZBTKSA-N 457.020 5.222 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1C 224807826 XJPFTJQWQHYXJR-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224842232 MDGNNPZOGPZEQD-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC1CCCCC1 224903752 BWISNMXIMOVMFC-GOSISDBHSA-N 461.433 5.711 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 224928340 YNEFHDVIKINUOL-VWLOTQADSA-N 482.983 5.023 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 224962434 WHZFFGSRCVFKPL-INIZCTEOSA-N 498.410 5.050 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2sccc2C)ccc1NC(=O)C(C)(C)C 225091547 MXNMIJMBIFITOF-NHCUHLMSSA-N 480.659 5.622 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1NC(C)=O 225332298 QAGRVVPPGNWMJQ-CLJLJLNGSA-N 483.597 5.016 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 225369856 YZNMZLMNMXNJDD-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 225371252 OJSRBISTIYGKTB-AREMUKBSSA-N 495.088 5.989 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225576683 GLFFEZUVADVTPQ-NFBKMPQASA-N 459.030 5.366 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)c1 225657166 ANQCKGQDIGDUTE-KAYWLYCHSA-N 481.625 5.182 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 225961277 SGEYHMYKRBLJHL-WOJBJXKFSA-N 452.672 5.141 0 40 JKAB COc1ccc(-c2ccc(C(=O)O)o2)cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 226355787 BPYSGSOCIHEESR-UHFFFAOYSA-N 452.532 5.078 0 40 JKAB O=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]1S2)Nc1ccccc1 238881766 BGPYFUTVJQCLFC-LOUMZVKCSA-N 483.058 5.854 0 40 JKAB C[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C(=O)CCc3nc4ccccc4[nH]3)[C@H]1CCCCC(=O)N2 257254604 KDVXUZHKJHSCMR-MCEYFSPLSA-N 498.549 5.305 0 40 JKAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)c2ccc(F)cc2)C1)N1CCCCC1 257294513 QUMRHALASCYFHQ-SANMLTNESA-N 472.988 5.183 0 40 JKAB Cc1ncsc1-c1ccc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)cn1 257314671 UXZWICQEPUEADM-JOCHJYFZSA-N 462.550 5.599 0 40 JKAB C[C@]1(NC(=O)Cc2ccc(Cl)cc2)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)C1 257321507 WBYXZLVSXVZTPE-RMTZWNOUSA-N 472.387 6.843 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2ccc(Cl)c(Cl)c2)cc1 408574007 HAPXXEYZPGQLPW-UHFFFAOYSA-N 483.461 5.726 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 408605858 GYZMUDGEOUYBGC-UHFFFAOYSA-N 493.818 6.984 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C(\Sc1nc2ccccc2o1)C(=O)O 408633401 KJCPNSUAOHNGMU-AUWJEWJLSA-N 485.153 5.579 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408641449 LPELOYOWLQSHNS-HXUWFJFHSA-N 456.929 6.277 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2c(C)cccc2C)cc1 408644100 CZEKAAZPPAJGGI-UHFFFAOYSA-N 474.557 5.559 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)O[C@H](C)C(=O)c4ccc(C)cc4)CC3=O)cc2)cc1 408658076 USNSUGUJFPPGOP-IFMALSPDSA-N 457.526 5.263 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 408664874 LAQIPRSURGKDCO-NSXLHWASSA-N 467.562 5.108 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(F)cc2)c1 408695526 RDWPQLKSOSMKPJ-UHFFFAOYSA-N 478.527 6.735 0 40 JKAB O=C(Nc1ccccc1Cl)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 408698552 OAHOCYKDNVRBKA-UHFFFAOYSA-N 453.727 5.603 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408698812 PTRJLFYWDGYKKZ-UHFFFAOYSA-N 455.320 6.195 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(CSc2ccccc2)cc1 408703945 WPQSIRKSKCVLMZ-UHFFFAOYSA-N 482.627 5.024 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703992 HXVQZJCQGPVBLR-VWLOTQADSA-N 495.000 5.543 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704016 IKLQLHOIIVBDFH-VWLOTQADSA-N 480.973 5.138 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4cccc5ccccc45)cc3)S2)cc1 408787907 ASWAFJLPJSMARI-HDFSHUSISA-N 466.606 6.581 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)F 408957755 VQQMAHUCOAIZMB-ZMZPIMSZSA-N 497.247 5.284 0 40 JKAB COc1cccc(/C=C2\N=C(c3sc4cc(Cl)cc(Cl)c4c3Cl)OC2=O)c1C 408972623 PYHYYVSZZFPMHZ-MLPAPPSSSA-N 452.746 6.523 0 40 JKAB CC(=O)c1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 409024626 LJLZOGFUVPUMJL-UHFFFAOYSA-N 464.587 5.155 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409052745 JJVLPFHSBFMZKQ-QRVIBDJDSA-N 497.975 6.612 0 40 JKAB CCc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccc(Cl)cc2)cc1 409106784 UIIBRXWLLHWESN-UHFFFAOYSA-N 474.844 7.749 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C1=O 409161336 TUAHPXBJSOGMDE-XYGWBWBKSA-N 488.609 6.311 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 409179013 ORVMVYVLOHYIEQ-SANMLTNESA-N 495.918 5.922 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccccc3)cc2)C1=O)Nc1cccc(F)c1 409239153 CFEUMYXZXORSAT-FYJGNVAPSA-N 464.543 5.652 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)n2CC)cc1 409340594 ZWWXABYNKHGQBX-UHFFFAOYSA-N 460.397 5.177 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2cc(C)ccc2C)c1 409377987 MHEURUIUIQHAQH-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB O=C([C@@H]1[C@H]2CCCC[C@H]21)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570262 VAKJHWMZZFBABR-YXMKGMTQSA-N 464.694 5.549 0 40 JKAB CN1CCN(C(=O)OC(C)(C)C)CCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1=O 643580691 MKZCKGOQCIUWRF-UHFFFAOYSA-N 487.600 5.041 0 40 JKAB COC(=O)c1ccc(COc2cc(O)c3c(c2)C=CCCCC(=O)CCC[C@@H](C)OC3=O)cc1 1614467734 AVRSAONDHMUSDF-GOSISDBHSA-N 466.530 5.240 0 40 JKAB biogenic O=C(NCc1ccc(-n2cccn2)cc1)c1ccc(COc2ccc(Br)cc2)cc1 653149 XHGSHPKYXSOSBZ-UHFFFAOYSA-N 462.347 5.144 0 40 JKAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)n1 853364 XNOOUIUXOXPVHG-UHFFFAOYSA-N 471.995 5.415 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)c(Cl)c3N2)cc1 866956 IRLIFJGIXNVWMG-ROUUACIJSA-N 478.902 5.478 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1)Nc1cccc(Cl)c1 872686 CXHVCTNYSDILNA-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCC(=O)Nc2ccccc2Cl)cc1 925440 JJPZRUXPBCYUDO-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB CCOc1ccc(Oc2cc(NC(=O)c3ccc(F)cc3)cc(NC(=O)c3ccc(F)cc3)c2)cc1 1049772 RHKVCEKFHADTGF-UHFFFAOYSA-N 488.490 6.660 0 40 JKAB CCc1cc([C@@H](c2ccc(SC)cc2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 1298699 QUHWEHIKEXQOEA-XMMPIXPASA-N 465.688 5.622 0 40 JKAB Cc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccc(F)cc2)C(=O)c2cnccn2)cc1 1333108 BBWNKXZLDLHAIN-VWLOTQADSA-N 472.495 5.086 0 40 JKAB COc1ccccc1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 1371356 QTJFNVSEHFXXDW-UHFFFAOYSA-N 475.976 6.041 0 40 JKAB CC(C)c1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c2c3c(sc2n1)C[C@@H](C)CC3 1375683 XAPSVVAZKGVZST-AWEZNQCLSA-N 469.632 5.077 0 40 JKAB O=c1cc(-c2ccccc2)c2ccc(OCc3ccc(-c4cnc(-c5ccccc5)o4)cc3)cc2o1 1797532 WWHBNAUZJXNWIA-UHFFFAOYSA-N 471.512 7.361 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)NC4CCCCC4)ccc3c2=O)c1 1913261 LVDCDIJTBNPANV-UHFFFAOYSA-N 475.463 5.740 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)c3cc(C)ccc3n2)cc1 2078760 JHSFKXGGTBDUAP-UHFFFAOYSA-N 471.556 7.225 0 40 JKAB CCOC(=O)c1c(NC(=O)Cc2ccc(Br)cc2)sc(C)c1-c1ccc(C)c(C)c1 2105489 KYCTYIWMDMLSRO-UHFFFAOYSA-N 486.431 6.461 0 40 JKAB COc1cccc(NC(=O)CSc2ncnc3c2sc2nc(CC(C)C)c4c(c23)CCC4)c1 2210716 OKZOJAYQPMSVBL-UHFFFAOYSA-N 478.643 5.666 0 40 JKAB COc1cc(C(=O)Oc2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)cc(OC)c1OC 2233699 KAYZUJZJPPCUOL-UHFFFAOYSA-N 489.505 5.315 0 40 JKAB CCOC(=O)c1ccc(NC(=S)N2CCS[C@@H]2c2ccc(Br)cc2)cc1 2240582 VYHMVUYNWQDJFP-QGZVFWFLSA-N 451.411 5.070 0 40 JKAB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl 2265070 UCOVGEVSPDWPER-HXUWFJFHSA-N 485.964 5.554 0 40 JKAB O=C1c2ccccc2N[C@@H](c2ccc(Br)cc2)N1c1cccc(Br)c1 2274690 REEWAMXFKYDUSV-LJQANCHMSA-N 458.153 5.983 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 2333977 UEAJHTXIHJTBCI-OAQYLSRUSA-N 488.496 5.309 0 40 JKAB COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3 2349450 NVYHHYBBDTTWRV-UHFFFAOYSA-N 461.612 5.977 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)n2)cc1OC 2410945 GORRQLNJHIFXBY-UHFFFAOYSA-N 484.533 5.853 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(Cl)cc1 2450666 APXXZJVGTJMGNZ-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1Br 2594173 POFDZTCASYOGHF-UHFFFAOYSA-N 457.290 5.719 0 40 JKAB CCOc1ccc(Nc2nc(-c3ccccc3)c(C(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1 2679261 DMXRYHROLASCBD-UHFFFAOYSA-N 484.408 7.512 0 40 JKAB O=c1c2c(nc(SCc3ccccc3Cl)n1-c1ccc(Br)cc1)CCS2 2720061 CWDNMFXYLRNZPU-UHFFFAOYSA-N 465.825 5.589 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1c(Cl)cccc1Cl 3250034 GIPNDAFBZZHSHZ-LJQANCHMSA-N 469.151 6.837 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Br 3269126 ALYVEGVLEBHMSN-UHFFFAOYSA-N 494.267 5.402 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1cccc(Br)c1 3272105 VCWOETDNPYLMEI-UHFFFAOYSA-N 489.414 6.083 0 40 JKAB Brc1ccc(SCc2nc(NCc3ccco3)c3c4c(sc3n2)CCCC4)cc1 3299901 WFGAUKSDUPJISN-UHFFFAOYSA-N 486.460 6.830 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 3301412 LKCDFJYECIBLQS-UHFFFAOYSA-N 474.626 6.050 0 40 JKAB CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(Cl)cc1 3303538 TYRMDEMLVMRFCO-VWLOTQADSA-N 462.977 6.232 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(C)c2ccc(OC(=O)Cc3coc4cc(C)ccc34)cc2)c1 3355750 KZSOQDINSKBVJV-UHFFFAOYSA-N 463.555 5.331 0 40 JKAB O=C(COC(=O)Cc1c(Cl)cccc1Cl)Nc1ccccc1Sc1ccc(Cl)cc1 3372528 BQFMROQLIXCEOX-UHFFFAOYSA-N 480.800 6.522 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1COC(=O)c1ccccc1S(=O)(=O)N(C)c1ccccc1 3433622 BVRAQVKPUUUJMU-UHFFFAOYSA-N 465.615 5.783 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(C(C)(C)C)ccc3C)cc2)cc1 3437890 PBSUSKCFQQNJKR-UHFFFAOYSA-N 479.602 5.304 0 40 JKAB Cc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)c4c(C)cc(C)cc4C)nnc23)c1 3439595 JCEAYPVTDGVYCH-UHFFFAOYSA-N 468.582 5.242 0 40 JKAB Cc1csc(N(C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2ccccc2)n1 3554694 KGFOCZHNOFCQKL-HSZRJFAPSA-N 467.550 5.024 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H](c2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1 3625516 QHAYNPSWHIUZEJ-VWLOTQADSA-N 454.530 5.215 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)c1 3655522 BIXATQVQRULQEM-UHFFFAOYSA-N 478.342 6.061 0 40 JKAB Cc1ccccc1-c1nc2cc(NC(=O)c3cc(I)ccc3Cl)ccc2o1 4426999 GOXYTHKTKNJGDU-UHFFFAOYSA-N 488.712 6.314 0 40 JKAB CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccccc4)cnc3c2c1-c1ccc(Cl)cc1 8386878 MEKYZZRUWDTQHC-UHFFFAOYSA-N 475.957 5.801 0 40 JKAB Cc1c(C(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)oc2ccccc12 8439993 VPKWCIFPJJTOPK-UHFFFAOYSA-N 450.372 6.444 0 40 JKAB CCCCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)cc1 8717805 YURCYNKCBASMSC-JOCHJYFZSA-N 486.568 5.356 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cc1Cl 8831749 LKXRMRITKPWPIZ-UHFFFAOYSA-N 452.407 5.365 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 8832448 GVVKFLOIAFIBKT-NSHDSACASA-N 465.413 5.021 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)cc3O)oc2c1 8833324 HPXAKNRRKXWEQW-UHFFFAOYSA-N 475.570 5.670 0 40 JKAB Cc1ccc(-n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1Cl 8836685 DOOGTQVJYBCSLE-GOSISDBHSA-N 484.003 5.869 0 40 JKAB Cc1ccc2sc(-c3ccc(NC(=O)[C@@]4(C)CC4(Br)Br)cc3)nc2c1 8843083 XRFULGDBPULMSS-GOSISDBHSA-N 480.225 6.106 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@H](C)C3)cc21 9119230 PDPXMMZXZOFBIJ-OALUTQOASA-N 484.637 5.428 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 9158402 IUWHRVVFRJZTRK-HXUWFJFHSA-N 480.775 6.114 0 40 JKAB COc1ccc(NC(=O)N(O)[C@H]2N(Cc3ccccc3)C(=S)SC2(C)C)cc1Cl 9243790 YUILPQUYJLBEKJ-QGZVFWFLSA-N 452.001 5.210 0 40 JKAB COc1cccc(N2CCN(c3nc(-c4ccccc4)nc4cc(OC)c(OC)cc34)C[C@@H]2C)c1 9272637 PTEARFVFCJJVER-IBGZPJMESA-N 470.573 5.038 0 40 JKAB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc4ccccc4n32)c1 9288240 YYRUXSGJPUFCFW-RUZDIDTESA-N 454.530 5.290 0 40 JKAB CCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 9424139 NNGVUDOXGYBUGR-XMMPIXPASA-N 457.636 5.209 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)cccc2c1=O 9459592 ZHNUZBPJDWZTBZ-AWEZNQCLSA-N 481.426 5.370 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)NCc1ccc(Cl)cc1 9508187 KHLFPXRQHWGMHE-UHFFFAOYSA-N 461.056 5.498 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9795738 HJXWCXGOWBTPAH-LJQANCHMSA-N 477.611 5.117 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 9850423 AMSBOWOONCTSSX-UHFFFAOYSA-N 471.022 5.662 0 40 JKAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)/C=C/c1ccc(OC(F)F)c(OC)c1 9957563 PEZYMMQBPIQLAA-PKNBQFBNSA-N 477.895 5.452 0 40 JKAB CSc1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c1 10119434 HXXCHJZSAQEGHP-UHFFFAOYSA-N 458.992 5.066 0 40 JKAB CCOc1cccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c1 10294326 DDVGLJAYYMVXGE-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c1ccc(C)c(Cl)c1 10299769 WMSTUJDPOYGNQF-UHFFFAOYSA-N 494.947 5.078 0 40 JKAB COc1ccc(Cc2nnc3sc(-c4cc(-c5cccs5)nc5ccccc45)nn23)cc1OC 10311857 ZCTNHCORZSPJIX-UHFFFAOYSA-N 485.594 5.738 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccccc1SCc1ccccc1 10330642 JCQOVUQPZRMFRY-UHFFFAOYSA-N 462.467 6.949 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CN(C)Cc1ccc(C(=O)Nc2ccccc2)cc1 11011224 CASNJKGEMDBERB-UHFFFAOYSA-N 466.379 5.080 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)Cc1cccc3ccccc13)CC2 11726247 NFXBJWXTHWZQCG-GDLZYMKVSA-N 495.619 6.221 0 40 JKAB Cc1c(CCC(=O)NCCc2ccccc2F)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 11867413 UVHRHMIZMKJZMB-UHFFFAOYSA-N 463.549 5.884 0 40 JKAB Cc1cc2oc(=O)c(CC(=O)NCc3cccc(Cl)c3)c(C)c2c2occ(C(C)(C)C)c12 11867440 PROZMTNNSMJWIP-UHFFFAOYSA-N 451.950 5.966 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccccc4Cl)c(N)c23)cc1 12249986 CLGZBTRUYIEYHI-UHFFFAOYSA-N 469.997 7.427 0 40 JKAB CCCOc1ccccc1NC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1cccs1 12542818 QKNUTINEESNPLH-UHFFFAOYSA-N 469.570 5.644 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)/C(=C/c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 12561509 CKTPPSAXHJISBM-LFVJCYFKSA-N 495.903 8.344 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nnc2-c2ccccc2F)cc1 12590667 WHGHLXQFTQNVFZ-UHFFFAOYSA-N 460.578 5.916 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)CCC(=O)c1ccc(Cl)cc1 12604295 ZQJHCHQHDZWEED-UHFFFAOYSA-N 491.396 5.704 0 40 JKAB O=C(Nc1ccc2nc(Cc3ccccc3)n(Cc3ccc(Cl)cc3)c(=O)c2c1)c1ccccc1 12834065 ALFQREQAIZRXAH-UHFFFAOYSA-N 479.967 5.941 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1 13038204 YLYDCWDVAVIZQY-UHFFFAOYSA-N 472.566 5.555 0 40 JKAB Cc1ccc(S(=O)(=O)NC[C@@H](OC(=O)c2ccccc2Nc2ccccc2)c2ccccc2)cc1 13150224 HDVRRWVEJLDXOW-HHHXNRCGSA-N 486.593 5.615 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 13497653 KZKLYIWUJZSFQM-XMMPIXPASA-N 468.644 5.190 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500327 HAIGSRVZBIWOKC-MUUNZHRXSA-N 498.675 6.036 0 40 JKAB Cc1ccccc1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Br)cc1 13583929 DKZLUZODMGYMPU-UHFFFAOYSA-N 485.403 5.151 0 40 JKAB Cc1cccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)n(Cc5ccccc5)c4ncn3n2)c1 13647805 RHWFJZQUWUEJDY-UHFFFAOYSA-N 491.598 7.437 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1cc2ccccc2o1 13955778 WMLBUUXGAYBTBU-UHFFFAOYSA-N 475.599 5.874 0 40 JKAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 14091739 ZGNUKYWSGUODIF-UHFFFAOYSA-N 484.931 5.300 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 14123187 ADTNVQFTIHQWKT-UHFFFAOYSA-N 465.604 5.040 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2Cl)cc1 14154245 PJOHHLHATHDVID-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2C)c(C)c1 14155608 KSHMCZHWBOVSEZ-UHFFFAOYSA-N 476.642 5.508 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)c(Cl)c1 14270895 VBTVHCQGDZSNHO-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cc(Br)cc(Br)c2OC)cc1 14278673 JLMIHIROGCQOAV-UHFFFAOYSA-N 485.172 5.429 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 14278700 CMGHGZXOQXCQQU-UKTHLTGXSA-N 496.777 7.790 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1)CCC2 16045099 BGJXUQSQBMUKKG-XSEIIIHRSA-N 481.392 6.682 0 40 JKAB Cc1ccc(C)c(N2CCN(c3nc4cc(Cl)c(Cl)cc4nc3-n3nc(C)cc3C)CC2)c1 16290955 JBVNJBGZGJREOB-UHFFFAOYSA-N 481.431 5.683 0 40 JKAB O=C(Cn1nc(COc2ccccc2)n(Cc2ccccc2)c1=S)c1ccc(Br)cc1 16769025 KPRYHGYPBMKDLS-UHFFFAOYSA-N 494.414 5.687 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C)c(C)c(NS(=O)(=O)c3ccc(F)cc3)cc12 16779644 VRXNUDZOWBZHQX-UHFFFAOYSA-N 494.588 5.981 0 40 JKAB COc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)no3)nc3ccsc3c2=O)cc1 16842987 CKSGIMRISADNRL-UHFFFAOYSA-N 482.974 5.452 0 40 JKAB Cc1[nH]c2ccc(F)cc2c1CCN(Cc1ccccn1)C(=S)Nc1cccc(Cl)c1 16977293 SSUCUVALXJBIDY-UHFFFAOYSA-N 452.986 6.106 0 40 JKAB CC(C)(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Br)cc3)c3ccccc32)cc1 17086645 VEYCTOGVHPJONI-MHZLTWQESA-N 492.413 5.754 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2sc(-c3cccs3)nc2C)cs1 17831362 XHJZCONUKISTKB-UHFFFAOYSA-N 455.586 5.678 0 40 JKAB O=C(Nc1cc2c3c(c1)[C@H]1CCC[C@H]1CN3C[C@H]1CCC[C@H]21)c1ccc(Br)cc1 18255922 PQKUDYPBYPMZIW-JWWGGVBKSA-N 451.408 6.302 0 40 JKAB CCOC(=O)c1ccc(NC(=O)[C@@H](Sc2nc3ccc(OCC)cc3s2)c2ccccc2)cc1 19926740 NPTPAXINMVPAQN-QHCPKHFHSA-N 492.622 6.344 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(Cl)cc2)C2CCCCC2)c(C)c1 20013446 QFAXYNVFWKTHMY-HXUWFJFHSA-N 477.070 5.466 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 20456954 LPODYQJVTIOJHX-XHCCPWGMSA-N 460.599 5.351 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1 20610135 VVVLMRKOWAYXLL-UHFFFAOYSA-N 467.381 6.757 0 40 JKAB COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(-c2ccc(F)c(Cl)c2)o1 20611391 YCGYIRXYUXLUBK-UHFFFAOYSA-N 498.297 6.857 0 40 JKAB COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(Cl)c4)cc3s2)c1 20894979 FQNAAUDEOROGRX-UHFFFAOYSA-N 484.002 5.941 0 40 JKAB O=C(c1cc(-c2ccccc2)nc2ccccc12)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 21487122 HMGSNVGQWOJKBK-DBXCFHKOSA-N 499.570 7.525 0 40 JKAB COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)OCc3ccc(F)c(F)c3)c2n1 21788929 JOVLEUCFZTVOIA-UHFFFAOYSA-N 463.362 5.059 0 40 JKAB Cc1ccc(N2CCC[C@H](C(=O)N(Cc3nc(-c4ccc(Cl)cc4Cl)no3)C(C)C)C2)cc1 22256028 RHGBVWTYUOBFFH-SFHVURJKSA-N 487.431 6.005 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 22278194 JPTVJHSNMQRWIZ-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 22526806 BXBQEQGUNCCNLU-AREMUKBSSA-N 488.609 6.054 0 40 JKAB CC(C)(C)c1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 24981414 TXSSHTAZSJOGSU-UHFFFAOYSA-N 491.440 6.273 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)C(C(=O)N1c2ccccc2C[C@@H]1C)C12CC3CC(CC(C3)C1)C2 25501263 IVVRXQRXHVBWML-XJXJQHKYSA-N 468.641 5.775 0 40 JKAB Cc1ccc([C@@H](NC(=O)CSc2nc(C)c(C)n2C[C@@H]2CCCO2)c2cccs2)cc1 26682954 LTQQNUGTBUQUKJ-NZQKXSOJSA-N 455.649 5.047 0 40 JKAB Cc1nc(S[C@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)n(C[C@@H]2CCCO2)c1C 29589878 LTMYTXGHZSIBNS-CABCVRRESA-N 456.593 5.090 0 40 JKAB Cc1ccccc1-c1csc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)n1 31787593 UQQYHCQKPZOTRS-UHFFFAOYSA-N 462.884 6.229 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)Cn1ncn(-c2ccccc2)c1=S 32533334 ILEQHSZZVAAANL-UHFFFAOYSA-N 453.015 5.008 0 40 JKAB Cc1nc(COc2ccccc2C(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)no1 32907114 LCENFXFZYSXXPV-UHFFFAOYSA-N 454.939 5.218 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)cc1Cl 33390352 ZFLYXLIQEJZWDQ-SRZZPIQSSA-N 493.928 5.155 0 40 JKAB C[C@@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)NCc1ccc2c(c1)OCO2 33613653 OCAZOZRPTBMGJL-LLVKDONJSA-N 473.963 5.130 0 40 JKAB COc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)COc1ccc(Cl)cc1Cl 34697590 AKIVTMSWXDDPBD-QFWMQHCXSA-N 464.389 5.276 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 35191479 DNXBDNUZWSAXJS-HXUWFJFHSA-N 477.461 6.333 0 40 JKAB Cc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccc(Cl)cc1Cl 45890492 SPLGFFWFPKWJJA-UHFFFAOYSA-N 466.988 5.970 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2ccncc2)N2CCN(c3ccccc3)CC2)c1C 54105784 LIWXMSWBEUZVDB-HHHXNRCGSA-N 482.653 5.924 0 40 JKAB Cc1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1 57486909 BVWNLHRVFXXVFK-UHFFFAOYSA-N 455.287 5.054 0 40 JKAB O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1 59399024 CQUDYRZHHBPDBC-NHDPSOOVSA-N 458.728 6.570 0 40 JKAB O=C(Nc1cccc(Cn2cccnc2=O)c1)NC1(Cc2ccc(Br)cc2)CCCCC1 62613524 GSXHHMXOVQGUJB-UHFFFAOYSA-N 495.421 5.121 0 40 JKAB CC[C@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)Cc1ccccc1 65734601 FTABTAJMFUXTFE-NDEPHWFRSA-N 463.574 5.307 0 40 JKAB in-vitro COc1ccc(-c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1C12CC3CC(CC(C3)C1)C2 65734855 SDMSVURKQNRAEU-UHFFFAOYSA-N 482.708 8.306 0 40 JKAB in-vitro CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2C)cc1 67217096 QKONRHOKRRUMGJ-UHFFFAOYSA-N 465.600 5.194 0 40 JKAB Cc1cc2nc(-c3ccc(Br)cc3Br)oc2c(Br)c1C 73638203 LQPLZPKTVLRMNW-UHFFFAOYSA-N 459.963 6.399 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCCO3)CN(Cc1ccccc1)C2 89835021 KSUNQPKVZYQDGC-STZFKDTASA-N 464.521 5.261 0 40 JKAB COc1ccc2nc(Cl)c([C@H]3CC(c4cccc(C)c4)=NN3C(=O)CCCC(=O)O)cc2c1 95532162 PMXSOCRINXVPJJ-JOCHJYFZSA-N 465.937 5.138 0 40 JKAB Cc1c(-c2nnc3sc(-c4ccccc4I)nn23)oc2ccccc12 96194131 JKOFFBXQXCRTOJ-UHFFFAOYSA-N 458.284 5.179 0 40 JKAB Cc1cc(COc2ccc3c(C)cc(=O)oc3c2)c(C)cc1COc1ccc2c(C)cc(=O)oc2c1 96305888 MCJIZRMHULCXFT-UHFFFAOYSA-N 482.532 6.291 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nccn1-c1ccc(C(=O)NCc2ccccc2)cc1 96324429 NGRAVVJBWOJLBR-UHFFFAOYSA-N 491.016 5.495 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)[C@@H]1COC(C)(C)O1 100888323 RFBPCRPOQNGDCR-YOYAZAHMSA-N 488.646 6.604 0 40 JKAB O=S(=O)(/N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1)c1cccs1 100973249 BDHYYTFULOHCCX-XUTLUUPISA-N 477.430 5.319 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OCCO)cc2)cc1 102681397 GKPVKNQILMMMHZ-ZCYQVOJMSA-N 495.373 5.071 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccccc3N3CCCCC3)c3ccccc3C2=O)cc1 103004495 MZVXMEOCHLWXQY-QQTULTPQSA-N 495.579 5.494 0 40 JKAB COc1ccc2[nH]c(=O)c(/C=C3/SC(=O)N=C3Nc3cccc(Br)c3)cc2c1 103498557 FEVGURAPRDOVMT-RQZCQDPDSA-N 456.321 5.018 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1OC 106721333 ZZSJKTLNDKZKSS-GHOUAXAESA-N 466.386 6.416 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1Cc1ccc(F)cc1Cl 106733750 QXOSQZLXZHVMPD-MSXFZWOLSA-N 476.960 6.719 0 40 JKAB COc1c(Br)cc(C(=O)Nc2ccccc2Br)cc1OCc1ccccc1 107912161 QCOFVRSBYHYZNG-UHFFFAOYSA-N 491.179 6.052 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)c1 108244671 NJKBCKKKWSGUIU-UHFFFAOYSA-N 494.956 5.257 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(Br)c2)cc1 109026076 AJVUXDIJBFBFIE-UHFFFAOYSA-N 453.380 6.004 0 40 JKAB CCCC[C@@H](CC)COC(=O)c1cc2c(Br)sc(Br)c2s1 113564516 MNCFWGMXRWYWMN-SECBINFHSA-N 454.249 6.861 0 40 JKAB O=C(COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)Nc1ccccc1C(F)(F)F 138827240 YCWZAEHVABLVCX-UHFFFAOYSA-N 470.447 5.332 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1OC 216417000 LKFVKQAEHXMNRX-ZWKOTPCHSA-N 464.587 5.314 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1cccc2ccccc12 222536702 TZKSIOLTTAUKTJ-MUUNZHRXSA-N 468.572 5.298 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222549823 CPMYSCBQMNDAIM-GDLZYMKVSA-N 470.657 5.567 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222621201 TVFPMLAFXFGESQ-MHZLTWQESA-N 477.048 5.603 0 40 JKAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 222936805 MEAKHEMRYMOLDM-LEWJYISDSA-N 456.409 5.733 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 223167231 MRPFWFREENKUMQ-MHZLTWQESA-N 474.670 5.395 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 223176245 HFOFXYDTFNCHON-MHZLTWQESA-N 486.656 5.448 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 223213593 XIGJTANPINOLQU-MUUNZHRXSA-N 470.657 6.239 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2cccc(Cl)c2)cc1 223238974 LVEGRKRZWOWUTP-JCMHNJIXSA-N 487.046 5.231 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(C)cc1 223318469 QZHJFTHJXUZNEX-VWLOTQADSA-N 481.061 5.517 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1C[C@@H]1CCCO1 223323903 GFSSWMPECPMHKF-UZQPLGKSSA-N 474.413 5.800 0 40 JKAB O=C(NCc1cccnc1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223436019 PYMLSFYICRDQKF-MUUNZHRXSA-N 499.998 5.200 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 223492017 BEJLLXFEYFNJGW-VWLOTQADSA-N 499.482 6.801 0 40 JKAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 223517951 KHYQAGXILWYIKR-IBGZPJMESA-N 491.495 5.058 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 223540708 GFORJCTUVVIZBR-HXUWFJFHSA-N 451.394 5.094 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n(-c2ccccc2)c1C 223559185 HCZRWTDNPMTGQO-IZZNHLLZSA-N 453.615 5.365 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2C)o1 223738509 QYTVHICFLLRYCJ-PKTZIBPZSA-N 469.994 5.229 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223807793 NHOZZIRGHIAJOW-JOCHJYFZSA-N 475.029 5.014 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Br)cc2)cc1 223868778 GUYHDQIBLATLOL-GOTSBHOMSA-N 491.414 5.518 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223874183 YXPCDKATHQVVTH-OAHLLOKOSA-N 487.880 6.073 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)c1 223881734 AFIADQOJBVFHRY-ZEQRLZLVSA-N 471.538 5.011 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 223920235 SPIARIXGSPFMNV-LBPRGKRZSA-N 462.204 5.396 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 223966027 YWQGSFRERQBPPC-DQEYMECFSA-N 488.016 5.661 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224022917 GVDNCHQLCLOOQU-DQEYMECFSA-N 454.555 5.087 0 40 JKAB C[C@@H](CNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 224121217 YFTHUBIKKOXQDK-HFJWLAOPSA-N 465.018 5.648 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c1 224245181 UJSNWLGPQQUNLG-HXUWFJFHSA-N 461.071 5.380 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1 224270950 OYYORZYKKZSVJC-HSZRJFAPSA-N 487.438 5.003 0 40 JKAB COc1ccc(OCc2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2OC)cc1 224272309 GXOSKRNHNVUHGT-UHFFFAOYSA-N 453.538 5.802 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1C 224280540 USBQSHDEQUVZCF-LOSJGSFVSA-N 460.002 6.789 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)c1 224293157 QAJIHWGSYIXRQV-UIOOFZCWSA-N 453.615 5.678 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 224333670 OXRWTNVWFMRCDW-IZLXSDGUSA-N 466.654 6.288 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1 224396649 OOZSGVOBRDXHNF-FQEVSTJZSA-N 487.880 6.073 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccccc1C(C)C 224571139 GWEONSOKTIBVRY-UHFFFAOYSA-N 481.592 7.832 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccccc1OC 224580742 SNXWRTPTHNXGSQ-UHFFFAOYSA-N 480.992 5.289 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)S(C)(=O)=O 224774843 APWFQFLGZYCIRP-UHFFFAOYSA-N 456.995 5.085 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)NCc1ccccc1CN1CCCCC1 224831054 UGKSJEATJMNPPD-UHFFFAOYSA-N 467.407 5.283 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccs3)cc2Cl)CC1 224976705 XWQUTLCSDADHEA-GOTSBHOMSA-N 469.079 6.210 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225288521 HAKXQCFWODSMDC-SANMLTNESA-N 497.466 6.092 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 225332721 HXLRUOSZYRBREL-QFIPXVFZSA-N 479.448 5.829 0 40 JKAB O=C(CSCc1ccc(Cl)cc1F)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225483314 FEZHKOQYXVRVBA-UHFFFAOYSA-N 469.025 5.646 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2)o1)Nc1ccccc1 225535668 FHJBFEIUQMRPGG-IZZNHLLZSA-N 468.582 5.343 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1 225560779 BRCNHGJZMPPITB-SXOMAYOGSA-N 487.673 5.562 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225611995 JBPYWPVKGPIHRQ-XXBNENTESA-N 473.057 5.738 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 225641176 MAFVHJWKJPBPFJ-QVKFZJNVSA-N 453.385 5.397 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 225690214 PZBQFYKWZBCQFD-AOMKIAJQSA-N 499.479 6.088 0 40 JKAB CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C(=O)OC 225779642 SLCBLUBYIDPYAU-UHFFFAOYSA-N 466.361 5.256 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)N(Cc4ccccc4)Cc4ccccc4)ccc32)cc1 225847151 GIGSKDOVIIVKSS-UHFFFAOYSA-N 496.632 5.589 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@](O)(CC(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 245239035 DSPDEUDGQXLNHO-RQCQTFJOSA-N 458.815 9.275 0 40 JKAB COc1cc(C(=O)N2CCC[C@@H](Cc3cccc4cccnc34)C2)ccc1OCc1ccccn1 257240112 HSCPTTBGFWWNOS-NRFANRHFSA-N 467.569 5.312 0 40 JKAB Cc1cc(OCC2(CC(=O)N3CCCCC3)CCN(C(=O)CCC3CCCC3)CC2)ccc1Cl 257312299 UNGVHMIGZZFYFS-UHFFFAOYSA-N 489.100 6.009 0 40 JKAB CC(C)COc1ccc(C(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)n1 257315223 VAKWNQQOJHAVOE-UHFFFAOYSA-N 460.961 6.652 0 40 JKAB COc1ccccc1-c1cccc(CC2(C(=O)NCCCN3[C@@H](C)CCC[C@H]3C)CCOCC2)c1 257316240 VETBUIHJGDNNPD-PSWAGMNNSA-N 478.677 5.471 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1C[C@H]1CCCO1 260914319 GFSSWMPECPMHKF-UJUVCNOISA-N 474.413 5.800 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1NC(=O)c1ccc(Cl)cc1 408561124 QVIJSGLLRUMSOX-UHFFFAOYSA-N 466.893 5.070 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1OCC(=O)Nc1ccccc1 408603971 CJJQKCJSGCQZPC-UHFFFAOYSA-N 479.791 6.675 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1)S(C)(=O)=O 408619875 OCISDOQGUIHTOY-UHFFFAOYSA-N 484.621 5.481 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408643866 QDKXZLYHASJOMU-AWEZNQCLSA-N 475.759 6.431 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1C 408648097 XPOPRQXHJNVZMI-OAQYLSRUSA-N 474.557 5.235 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1 408694528 KBDNXRABMFNDLH-UHFFFAOYSA-N 468.463 6.257 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cc(Cl)ccc3C)n2)c1 408699872 ZVJMXJSZGGJIDB-UHFFFAOYSA-N 483.355 5.819 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 408777415 YNUYAPIVPFPTOW-PRLWALMFSA-N 488.056 6.813 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)C2CCCCC2)cc1 409005829 WSWHLDSTYSASGF-UHFFFAOYSA-N 455.407 5.264 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2C)c2cc(C)ccc2C)cc1 409027544 KINIDEAAUWBMEE-UHFFFAOYSA-N 496.698 5.165 0 40 JKAB CCCc1sc2nc(SCc3ccc(Cl)cc3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409115771 KJTSZVDKZRAHRV-UHFFFAOYSA-N 471.047 6.662 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1O[C@@H](C)CC 409180986 XHUQCWKPZWPSBG-TTXZLZEXSA-N 482.602 5.554 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 409181332 BLVMZWBBPLZPMM-LJQANCHMSA-N 454.617 5.532 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Oc1ccccc1/C=C1/N=C(c2ccc3c(c2)OCO3)OC1=O 409194604 PQGUJIULAWYQHE-BDPZUMOYSA-N 473.868 5.032 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 409196769 XPDWZPUAQSAAEM-MTJSOVHGSA-N 496.346 6.264 0 40 JKAB O=C1N/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1 409200259 KGMGTCIUWVQZHH-YDZHTSKRSA-N 459.908 5.575 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O 409201976 PJSKLJORCGAGIZ-SLDJAQPHSA-N 459.951 5.297 0 40 JKAB COc1ccc(-c2nc(NC(=O)CCC(=O)c3ccc(Br)cc3)sc2C)cc1 409203011 VVKAWVKDSBFCBN-UHFFFAOYSA-N 459.365 5.491 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O 409232967 TZIQWAVQJWKSJR-PCLIKHOPSA-N 456.567 5.916 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)C2=O)cc1 409235194 AQSZRPWKCVVUAW-WSDLNYQXSA-N 467.352 5.974 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCc1ccccc1Cl 409335257 KPDOGAPQGRPEJL-UHFFFAOYSA-N 481.017 6.964 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 409355406 CSQSRVZCYVCLSZ-FYJGNVAPSA-N 466.946 5.567 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2c(Cl)cccc2Cl)cc1 409370903 DEQRIRHLECOKSB-DEOSSOPVSA-N 497.378 5.901 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(F)c(F)cc2OCC(=O)O)cc1-c1ccccc1OC 585265210 YWZSXJIAUIXAQB-UHFFFAOYSA-N 480.467 5.024 0 40 JKAB CC(C)Oc1ccccc1CN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccccc1F)O2 2037872585 OPSVWBKKSWVHRX-GDLZYMKVSA-N 491.559 5.276 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2ccccc2OC)c1C 778432 SBSWONSWECMYPG-UHFFFAOYSA-N 458.923 5.010 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC4CCCCC4)c(Cl)c3N2)cc1 866958 SYPVEUREICQVLF-CVEARBPZSA-N 456.896 5.268 0 40 JKAB COC(=O)CN1C(c2cc(OC)c(OC)c(OC)c2)=Nc2ccc(Cl)cc2[C@H]1c1ccccc1 915508 KXXAMYCXTWPBSS-XMMPIXPASA-N 480.948 5.022 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCc2ccccc2C1 1002744 XRODKUDNMNTNOG-ZBFHGGJFSA-N 466.916 5.457 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2cccc(F)c2)N2CCOCC2)cc1 1236164 IJPILBOWJUSZHS-QHCPKHFHSA-N 454.567 5.187 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 1331805 NKBAHTWYQSEOAL-NDEPHWFRSA-N 468.622 5.686 0 40 JKAB CC[C@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 1365786 DTMUJBKXSZEIGA-HTAPYJJXSA-N 461.528 5.681 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 1374054 YHOZGPXAUJWDPP-HHHXNRCGSA-N 496.615 5.180 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 2083806 IAJGBWYQFZLKEF-UHFFFAOYSA-N 484.166 6.570 0 40 JKAB Cc1cc(N2COc3c(cc4c(-c5ccccc5)cc(=O)oc4c3C)C2)ccc1Br 2120375 WKISXLXXSIMICE-UHFFFAOYSA-N 462.343 6.196 0 40 JKAB biogenic COc1cc(/C=C/[C@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccccc1 2161039 VLOSAJRSAJRTRB-IZEFHHPKSA-N 454.570 5.220 0 40 JKAB biogenic Cc1ccc(NC(=O)CSc2cc(C(C)(C)C)nc3c(-c4ccccc4)c(C)nn23)cc1C 2231988 QEKYSSXQPVEJNJ-UHFFFAOYSA-N 458.631 6.350 0 40 JKAB O=c1c2c3c(sc2n2c(SCc4ccc(F)cc4)nnc2n1-c1ccccc1)CCCC3 2234615 BIJDLMXKNSKNIL-UHFFFAOYSA-N 462.575 5.405 0 40 JKAB O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1cccc(-c2cc3ccccc3oc2=O)c1 2244586 UNKRZJQAIFRENY-UHFFFAOYSA-N 485.495 6.486 0 40 JKAB CC[C@]1(C)Cc2nc3nc(SCC(=O)c4ccccc4)n(Cc4ccccc4)c(=O)c3cc2CO1 2262635 QYKBGSDOMATGLR-MUUNZHRXSA-N 485.609 5.056 0 40 JKAB CC(C)(C)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2402989 YWFKFXPPTADJJT-GCJKJVERSA-N 496.401 5.577 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1c1ccc(Cl)cn1 2413302 KXGRPOCFZURCDV-IBGZPJMESA-N 457.700 5.898 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(OC(C)C)cc1)N(c1nc(C)c(C)s1)C3=O 2440460 JABZAQKRVVTJPX-JOCHJYFZSA-N 460.555 5.712 0 40 JKAB O=S(=O)(c1ccc2ccccc2c1)N1CCN=C1SCc1ccc(Cl)cc1Cl 2711869 QZGQEANZNITWNZ-UHFFFAOYSA-N 451.400 5.440 0 40 JKAB COc1ccc(CCNc2nc(-c3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1OC 2726120 ZSXQTOTXHGYQKZ-UHFFFAOYSA-N 466.006 6.172 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3ccc(Cl)cc3)n2)cc1OC 2733328 HDOHVRKTAQUDKI-UHFFFAOYSA-N 450.922 5.894 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)sc(C(N)=O)c1C 2746533 GTFIOIYXKPDRHU-UHFFFAOYSA-N 473.554 5.108 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3n2)s1 2792270 OUEHKHZRLBICJG-UHFFFAOYSA-N 474.552 5.594 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1 2799366 ALJMEBVWLVLTLQ-UHFFFAOYSA-N 487.425 5.921 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3011235 ZQLYMIQQSQIRCL-KSSFIOAISA-N 499.276 5.831 0 40 JKAB COc1ccc(CCNC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1OC 3033242 LGPJXNNTQSJVOY-UHFFFAOYSA-N 489.575 5.954 0 40 JKAB biogenic O=C1CS[C@@]2(C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)N1c1ccc(Cl)c(Cl)c1 3052549 UJMZKPZEHCSOHG-QHCPKHFHSA-N 489.811 6.126 0 40 JKAB O=C(CSc1cccc(Cl)c1Cl)NCCSc1ccc(Br)cc1 3104399 VJWRSFKLEAMJLA-UHFFFAOYSA-N 451.238 5.757 0 40 JKAB S=C(NCCc1ccccc1)c1c(-c2ccccc2)c2c3n(c(-c4ccccc4)nn13)CCCC2 3223888 HWXZPKGXSJMFMD-UHFFFAOYSA-N 476.649 6.314 0 40 JKAB COc1ccccc1C(=O)N(Cc1ccccc1)C[C@H](O)COc1ccc2oc3ccccc3c2c1 3227890 IOUNVBULACJXEF-QFIPXVFZSA-N 481.548 5.677 0 40 JKAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)C1 3266781 XWPOVBIXLFBHRR-JMQGSBJISA-N 477.004 6.139 0 40 JKAB C[C@@H](Nc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3)c1ccccc1 3280516 XVALUWUWGDYXHN-OAHLLOKOSA-N 452.048 7.299 0 40 JKAB CCc1cccc(CC)c1-n1c(S[C@@H]2CCCCC2=O)nnc1-c1ccc(Cl)cc1Cl 3295014 OPCXTHFQHQDCRC-OAQYLSRUSA-N 474.457 6.970 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)c2cc(C)c(C)cc2C)cc1 3337210 QOONQRXVLCIPPV-UHFFFAOYSA-N 487.625 6.145 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C(=O)c2ccccc2)c2ccccc2)nnc1-c1ccncc1 3378983 OVYCZDQNEUVKFX-AREMUKBSSA-N 462.578 6.354 0 40 JKAB COc1ccc(-c2cc(C(=O)OCc3nnc(-c4ccccc4)o3)c3ccccc3n2)cc1OC 3531674 XVKSBEDJJVROSJ-UHFFFAOYSA-N 467.481 5.326 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OCC 3643160 KPEKYEWWZNOKDD-QHCPKHFHSA-N 490.581 5.967 0 40 JKAB O=C(Nc1cccc(Oc2ccccc2)c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6147219 VTAUTWIBYCFJBS-UHFFFAOYSA-N 462.502 5.671 0 40 JKAB Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCC3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1 6301791 IDFUPTCPRKQVNY-MUUNZHRXSA-N 496.659 5.291 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4c(C)cccc4C)c(N)c23)cc1 6443432 NAPKFZRQNITIBO-UHFFFAOYSA-N 479.605 7.090 0 40 JKAB Cc1ccc2cccc(OCCCCCCCCCCOc3cccc4ccc(C)nc34)c2n1 8450578 NBNNSTUGFAMPDF-UHFFFAOYSA-N 456.630 7.978 0 40 JKAB Cc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 8755142 BPKDNKNSHPMQKN-HXUWFJFHSA-N 459.977 5.988 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1 8758941 PYNWUGGFUJJKSZ-UHFFFAOYSA-N 483.185 5.301 0 40 JKAB O=C1Nc2ccc(Br)cc2[C@@]12Oc1ccccc1[C@@H]1CC(c3ccc(Cl)cc3)=NN12 8798554 MKEXGUXRZHPMRU-NZQKXSOJSA-N 480.749 5.451 0 40 JKAB Cc1c(S(=O)(=O)CCNC(=O)Nc2ccccc2Cl)c2ccccc2n1Cc1ccccc1 8808551 AKDDMBYYXBWXES-UHFFFAOYSA-N 482.005 5.247 0 40 JKAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)c(OC)cc1Cl 8810150 XKDZRHAGYHFXOG-UHFFFAOYSA-N 499.347 5.203 0 40 JKAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810523 IBIZTJPFNDVSPW-UHFFFAOYSA-N 481.376 6.056 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1Cl 8831589 LJZDWVUDEUKVQE-ZDUSSCGKSA-N 464.056 5.087 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1cc(Cl)ccc1Cl 8833362 CEFXWWMVSAVHMZ-UHFFFAOYSA-N 475.788 6.317 0 40 JKAB C[C@H](CCc1ccccc1)Nc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3 9045700 SVLIIPRWPNBEQR-LJQANCHMSA-N 464.638 7.219 0 40 JKAB C[C@H]1[C@@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@H](C)C1(O)Cc1ccccc1Cl 9046446 DOEPBBBBSKBRKS-SEMUBUJISA-N 474.859 7.278 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)c1 9233881 QRBGOXLMLCHANW-FSJBWODESA-N 484.404 7.117 0 40 JKAB Cc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccccc3Oc3ccccc3)nc2c1C 9273599 YFJYGHJPIUEMPQ-UHFFFAOYSA-N 465.578 6.947 0 40 JKAB CCC1=NN(c2ccccc2)[C@]2(SC(C(=O)OC)=NN2c2ccc(OC)cc2)c2ccccc21 9281874 CZICVWNJEUTVHP-AREMUKBSSA-N 472.570 5.180 0 40 JKAB CCOc1cc(/C=C2/C(=O)Nc3ccccc32)cc(Br)c1OCc1ccccc1 9296331 KGZRNBYXTKIACX-XDHOZWIPSA-N 450.332 5.920 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(Cl)cc1 9309473 YSMQNJOHYAVLEK-UHFFFAOYSA-N 493.032 6.198 0 40 JKAB Cc1ccc(C2=NN(C(=O)c3ccccc3Br)[C@@H](c3ccc(Cl)cc3)C2)cc1 9332887 XIJDYBHUNCXILN-JOCHJYFZSA-N 453.767 6.402 0 40 JKAB O=C(NCc1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1ccccc1)c1cccc(F)c1 9368984 NNMHNILYKURAQZ-UHFFFAOYSA-N 486.494 5.648 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)o2)c(OC)c1 9414370 LYGTTZQNOABFMP-UHFFFAOYSA-N 485.290 5.310 0 40 JKAB CCOc1ccc(-c2cc(OC(=O)c3oc4ccc(F)cc4c3C)cc3sc(=O)oc23)cc1 9430758 AVZANWJIJJNXFR-UHFFFAOYSA-N 464.470 6.333 0 40 JKAB COc1cccc(-c2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)c(-c3ccccc3)[nH]2)c1 9512791 CBIFAODWJPCZAE-UHFFFAOYSA-N 475.570 5.500 0 40 JKAB O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 9587501 MEGBIIIIPZFXCE-UHFFFAOYSA-N 481.046 5.660 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1OCc1cccc(Br)c1 9588188 QBQNLYGWJIPLEN-UHFFFAOYSA-N 468.347 5.440 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\c3cc4c(cc3OC)OCO4)SC2=Nc2ccccc2)cc1 9659421 VTLKGIMZANYIOF-KUQAGNNTSA-N 474.538 5.237 0 40 JKAB Cc1cc(C)nc(O[C@H](C(=O)O)C(OCCc2ccccc2)(c2ccccc2)c2ccccc2)n1 9660252 QWDHLTWAAVZDIR-AREMUKBSSA-N 468.553 5.129 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3sc4c(c3c2=O)CCC4)cc1 9663389 WIHVXOUBMZNJRY-UHFFFAOYSA-N 491.638 5.374 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(F)cc2)cc1 9949980 DOAMPWALNFXQBI-GOSISDBHSA-N 495.624 5.277 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)C(c1ccccc1)c1ccccc1 11019859 OFKSJRXTDCNTTN-UHFFFAOYSA-N 494.620 5.927 0 40 JKAB O=C(C[C@H]1CCCCN1S(=O)(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 11612554 MVVDXXQRKRNGLS-OAQYLSRUSA-N 450.560 5.051 0 40 JKAB COc1cc(NC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(OC)cc1NC(=O)c1ccccc1 11649541 FSQMNBUYJQIMKK-UHFFFAOYSA-N 469.541 5.569 0 40 JKAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1 11747869 YGHRDAGVPNOBTN-UHFFFAOYSA-N 480.568 5.295 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(CCC1=CCCCC1)C(=O)Cc1cccs1 12477114 ZCMFMGBDSWAQFE-SANMLTNESA-N 465.663 5.595 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1S[C@@H](C)C(=O)N[C@@H](C)c1ccc(F)cc1 12546546 BLNHUWAISUMWPB-OALUTQOASA-N 494.035 6.998 0 40 JKAB CCc1cccc(CC)c1-n1c(SCc2cn3c(C)cccc3n2)nnc1-c1cccnc1 12623977 ZDOURFNUVRYDAN-UHFFFAOYSA-N 454.603 5.703 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nc2ccccc2c1=O 12624677 UQBXJEONPODYRA-UHFFFAOYSA-N 497.019 6.990 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(NC(=O)c2ccc3ccccc3c2)c1 12641914 UEUVXJVJIYCCCC-UHFFFAOYSA-N 492.572 6.054 0 40 JKAB C[C@H](Sc1ncnc2cc(-c3ccc(F)cc3)sc12)C(=O)Nc1ccc(N2CCOCC2)cc1 12696230 KIMQJEHMWJJGPG-INIZCTEOSA-N 494.617 5.453 0 40 JKAB Cc1cccc(N(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1 12715402 VOXLHXAGBZHKJS-HHHXNRCGSA-N 483.587 6.432 0 40 JKAB COc1ccc(-c2nc(COC(=O)C[C@H](NC(=O)c3ccccc3Cl)c3ccccc3)co2)cc1 12814773 QCJXPWPVNUONBU-DEOSSOPVSA-N 490.943 5.608 0 40 JKAB CC[C@@H](c1nnc(S[C@@H](C)c2nnc(-c3cccs3)o2)n1Cc1ccccc1)N(C)C 12880095 SSOMWNQYINETOK-RDJZCZTQSA-N 454.625 5.304 0 40 JKAB CCCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C)cc3)N2C1=O 12882387 STXPNQMMGSOLHX-BDYUSTAISA-N 492.579 5.099 0 40 JKAB biogenic C[C@H](Oc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(=O)Nc1cccc(Cl)c1Cl 12909724 MDQQIIOZAYLUHT-ZDUSSCGKSA-N 485.414 5.286 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccccc1-c1ccccc1 12911536 WASLUQHIOKWIRO-UHFFFAOYSA-N 461.583 5.856 0 40 JKAB CC1=C(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H](c2ccc(Cl)cc2)NC(=S)N1C 13060607 LIEBAVQBXMGOKJ-KRWDZBQOSA-N 455.889 5.012 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3c(C)cccc3C)n(-c3cccc(OC)c3)c(=O)c2c1C 13148781 BJHHHZLYMONETE-UHFFFAOYSA-N 493.654 5.674 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498519 SQVDXUBQENKQES-MHZLTWQESA-N 484.648 5.728 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500700 CIEJFMFVQIGZQY-XMMPIXPASA-N 472.637 5.430 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(F)c2)cc1 13502367 XEPSVEJDEYUSGW-SANMLTNESA-N 475.564 5.456 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2ccc3oc4ccccc4c3c2)c1 13522920 MQLQRZBGZVKYEE-UHFFFAOYSA-N 486.549 5.429 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)ccc3nc2Cl)C(=O)c2ccccc2OC)cc1OC 13561997 HGXDRRQGHWLXGT-UHFFFAOYSA-N 490.987 6.065 0 40 JKAB Cc1ccc(C)c(NC(=O)c2cc3cc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)ccc3s2)c1 13584376 ZCQNOSQODFEICW-UHFFFAOYSA-N 499.057 6.390 0 40 JKAB Clc1cccc(-c2nc(-c3cccc(I)c3)[nH]c2-c2ccccc2)c1Cl 13598101 SFEIVBASPJUADZ-UHFFFAOYSA-N 491.159 7.322 0 40 JKAB C[C@@H]1CC2=C(N=C3SC=C(c4ccccc4)N3[C@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1 13810574 ZXHHIROWEIPOGT-VSSRNRQQSA-N 482.599 8.191 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1[C@H](C)Oc1ccccc1 13849892 HCARWADTBYTFSW-KRWDZBQOSA-N 479.631 5.601 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1 13857292 CNMJDKIIDIWKFS-UHFFFAOYSA-N 464.517 5.772 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1ccc(Cl)cc1Cl 13858160 NXUXUKVVENICBR-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2cccc(F)c2)sc2c1CC[C@@H](C(C)(C)CC)C2 13899015 LTYDTMPGXWBMLG-OAHLLOKOSA-N 476.639 5.732 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)NCCc3cccs3)n2C2CCCCC2)cc1 14124438 DGCJUMQQVHGLCW-QGZVFWFLSA-N 470.664 5.360 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2C)cc1 14154983 HBOUNJYLCWGFQO-UHFFFAOYSA-N 477.355 5.258 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2Cl)c(C)c1 14155868 KSPFRRPZCRBDBH-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc2c(Cl)cccc12 14269817 YYGFWXYYJAYYDF-UHFFFAOYSA-N 457.942 6.428 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccc(C)c(C)c1 14270676 YJZKZZIHEDZALQ-UHFFFAOYSA-N 473.598 6.370 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cccc(Br)c1 14274552 BZOGWIWAQMBXPP-RMKNXTFCSA-N 496.213 6.542 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)c1 14398979 ZIDHQFVKTIEZKW-LJQANCHMSA-N 466.603 5.499 0 40 JKAB Fc1ccc(-c2csc3ncnc(SCc4nnc(-c5ccc(Br)o5)o4)c23)cc1 15280961 ICEUCKDTZBWFMY-UHFFFAOYSA-N 489.351 6.195 0 40 JKAB O=C(Nc1ccc(Cc2ccc(NC(=O)Nc3cccc(F)c3)cc2)cc1)Nc1cccc(F)c1 16399165 FFEODXYENPTZOV-UHFFFAOYSA-N 472.495 6.844 0 40 JKAB Fc1ccc(CSc2ccc(Sc3ccc(SCc4ccc(F)cc4)cc3)cc2)cc1 16401879 NUNHHXYYMBGLKY-UHFFFAOYSA-N 466.643 8.701 0 40 JKAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc(Cl)c1OCc1ccc(Cl)cc1 16605795 BZSRFGZXZVHYKT-WXIHSGNDSA-N 474.472 7.420 0 40 JKAB CCOC(=O)[C@@H](CC)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1 16757881 RPDWGMOHILMGIR-HXUWFJFHSA-N 451.979 6.175 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846791 LSCHXTFACKNNCM-UHFFFAOYSA-N 484.046 6.146 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccc(Cl)cc1Cl 17195073 OYXUVVGRAVZSNF-UHFFFAOYSA-N 490.441 6.126 0 40 JKAB CC(C)c1ccc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1 19371283 QCEJXIQCERBDHD-UHFFFAOYSA-N 452.598 5.824 0 40 JKAB biogenic COC(=O)c1c(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)sc2c1CC[C@H](C)C2 19809932 HKDZJQYXZCKXDW-LBPRGKRZSA-N 459.951 5.250 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)ccc1-c1ccc(CO)o1 20151095 IVYISJWPXNGLTH-XYOKQWHBSA-N 467.443 6.678 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448559 YVEYOQGUFCPVAK-CYBMUJFWSA-N 495.815 6.039 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(Cc2cccc(Cl)c2)CC1 20714193 DHSKRSJTLLONSS-HHHXNRCGSA-N 490.003 5.344 0 40 JKAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)CC1 21579863 CNQVSOIASDQVCD-UHFFFAOYSA-N 498.410 5.146 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccccc3N3CCOCC3)o2)cc1Cl 22739022 ZMNJFWZOCMDCPC-PKNBQFBNSA-N 482.005 5.271 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(N4CCCC[C@H]4C)cc3)o2)cc1Cl 22752969 ACMZRMCMDSOWFD-OCKXMSAZSA-N 494.060 6.814 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cc3ccc(Cl)cc3Cl)n2)cc1OC 22820185 ULPGBNLESYGQCJ-UHFFFAOYSA-N 499.394 6.607 0 40 JKAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N(Cc1cccs1)Cc1cccs1 24463626 PTVAMJXUGWUHHM-UHFFFAOYSA-N 494.663 5.404 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1ccc(C(=O)NC[C@H]2OCCc3ccccc32)cc1 26504649 LMEQIDVRDJGHDU-HHHXNRCGSA-N 450.538 5.065 0 40 JKAB Cc1ccc(-c2nnc3sc(/C=C/c4cn(-c5ccccc5)nc4-c4ccc(F)cc4)nn23)cc1 27024251 VFDDTGTXRXCASN-DTQAZKPQSA-N 478.556 6.323 0 40 JKAB Cc1c(C(=O)Nc2nonc2-c2ccc(OC(C)C)cc2)oc2cc(Br)ccc12 27662212 WDFNPHLUVFSNBH-UHFFFAOYSA-N 456.296 5.593 0 40 JKAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCCC3)nn1-c1cc(Cl)ccc1Cl)C2 32104203 UAIJGBWYTQGMDH-UHFFFAOYSA-N 458.345 5.004 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1 32116548 RDECIRYCSIKGSL-UHFFFAOYSA-N 459.571 6.027 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)COc3ccccc3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 33551189 QTUFPBZZENMBGX-IBGZPJMESA-N 476.642 6.477 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1 38756376 LVRXJXYNQTXVKH-HNNXBMFYSA-N 479.385 5.509 0 40 JKAB COc1ccccc1OCCCn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2ccccc21 39556582 PFXYUSCPVNABMZ-NKFKGCMQSA-N 483.593 5.381 0 40 JKAB O=C(NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1)NC(c1ccccc1)c1ccccc1 44006126 DHXWMXUAQIHVOA-UHFFFAOYSA-N 460.553 5.158 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)n1 46085622 NPOOJTHWMSTDRP-IBGZPJMESA-N 489.428 5.265 0 40 JKAB O=C(CC1CCCCC1)Nc1ccc(Cn2cnc(C(=O)Nc3ccc(Cl)cc3)c2)cc1 49421848 MJDJOHDPKUXDGQ-UHFFFAOYSA-N 450.970 5.746 0 40 JKAB COC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccc(OC)cc1OC 57054010 FPBGCCNRTQPCEY-LOSJGSFVSA-N 497.389 5.155 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)cc1 57488063 JNBGNAGTUMONAA-UHFFFAOYSA-N 470.019 5.955 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccc(Cl)cc3)nc3ccsc3c2=O)c1 57488304 VAJPFGHCXGNJLF-UHFFFAOYSA-N 470.019 5.126 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)n2C)c1C 59176314 WOUGJICTVQANIP-UHFFFAOYSA-N 495.830 5.158 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)N(C)Cc1cccc(Cl)c1Cl 62657034 PZIZZVWAQDOCTK-OAHLLOKOSA-N 491.440 6.358 0 40 JKAB CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1C(=O)OCc1ccccc1 72215283 SEKWYZCTOVIYQE-NFBKMPQASA-N 467.610 6.485 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccc(N(C(=O)OC(C)(C)C)C3CCCC3)nc2)cc1 72215601 CJORKZPHFPCEDU-DEOSSOPVSA-N 499.677 5.990 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1cc(F)cc(F)c1 72328276 VREBLOCXSSDPDD-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1CCC[C@H](OC(=O)Nc2ccccc2)C1 77200168 LXEGUUAXIZVLQZ-ROUUACIJSA-N 453.926 5.593 0 40 JKAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4cccc(C)c4)=NN3C(=O)CCCC(=O)O)cc2c1 89269836 MQRHDUREGZLUOP-HSZRJFAPSA-N 479.964 5.528 0 40 JKAB COc1ccccc1[C@H]1CC(c2ccco2)=NN1C(=O)c1c(-c2ccccc2Cl)noc1C 89526088 MGILQVSFXIMJBE-HXUWFJFHSA-N 461.905 5.897 0 40 JKAB COc1ccccc1C1=NN(C(=O)c2ccccc2Cl)[C@@H](c2cccc(Br)c2)C1 95116078 BOUDYRBLFZPTAK-OAQYLSRUSA-N 469.766 6.103 0 40 JKAB COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115159 BTPYOHFZTIODJL-JOCHJYFZSA-N 474.509 5.353 0 40 JKAB biogenic Cc1ccc(NS(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)c(Br)c1 98072829 MFZZPRMGYJSCSR-UHFFFAOYSA-N 473.108 5.340 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4cccs4)CC3=Nc3nc4ccccc4n32)cc1OC 102625148 ULDVLRYXWDOBNV-LMKMVOKYSA-N 457.555 6.180 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)c(C)c1 102765688 XIPBWSMXBRJSGS-RJGXRXQPSA-N 467.352 5.661 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 103534696 JCSQTDORHUSMTI-XPGKHFPBSA-N 476.557 5.300 0 40 JKAB CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccc(C)cc2)C1=O 106781882 YFRPHDSILMCTBG-UYRXBGFRSA-N 462.365 5.272 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 107041773 GGYGGQUDQTYBFC-UHFFFAOYSA-N 464.820 7.853 0 40 JKAB Cc1cccc(C)c1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1 139018206 AQRFFZIKPZXIKD-UHFFFAOYSA-N 464.493 5.135 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 216386156 KVIQUYHSPSQZLZ-UHFFFAOYSA-N 475.035 6.122 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 222785319 KZRLGCDNEPHTGN-HNNXBMFYSA-N 453.435 5.418 0 40 JKAB CC[C@@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223050660 ZOLZCOMXUQTSNP-RUZDIDTESA-N 462.615 5.272 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 223329271 XHMOQPNDVZSELG-SFHVURJKSA-N 459.826 5.292 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 223351173 XEDAGVSJNRDGAY-NRFANRHFSA-N 465.034 5.434 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 223360397 GYLROBOENWUFQJ-FQEVSTJZSA-N 451.394 5.094 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 223527665 QFOLSGKKIDRCBT-AMGIVPHBSA-N 477.048 5.746 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 223657244 PNBNOWODIGEEEA-QHCPKHFHSA-N 461.071 5.605 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cc2ccncc2)cc1 223784406 OOFCLEYIVQUCKD-UHFFFAOYSA-N 492.000 5.160 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223785872 WYBUGSJWVJUNSA-JOCHJYFZSA-N 475.029 5.014 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223794815 LRQNFXWSGBLPET-IZLXSDGUSA-N 482.653 6.124 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1 223905167 IDNJOBJNIVLSEY-IZZNHLLZSA-N 453.615 5.424 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)cc1 223983655 NQFQJHJYMHASBK-CLJLJLNGSA-N 467.598 5.316 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 224078592 URRWSJBIHHELIJ-IBGZPJMESA-N 459.055 5.092 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224079642 XCOALMYHPPKCSA-SFHVURJKSA-N 493.500 5.745 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224289214 LDPYQPSXYDADFE-HHHXNRCGSA-N 456.630 5.401 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224316898 BQONMUFUEBOODS-GOSISDBHSA-N 481.489 5.725 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 224368046 JGEVCBNOHXNAHU-MHZLTWQESA-N 490.619 5.494 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1COc1ccccc1C(C)(C)C 224510318 IBZFFFBKDASSTP-UHFFFAOYSA-N 451.994 7.176 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 224514258 NKEKWBHDWJZHDD-OAQYLSRUSA-N 465.421 5.439 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1COc1ccc(C(C)(C)C)cc1 224524218 WRIWQQAPBVAHSK-UHFFFAOYSA-N 460.574 6.173 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1cc(C)cc(C)c1 224535336 FJJQVACFKIYSSZ-UHFFFAOYSA-N 479.620 7.124 0 40 JKAB CN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc3c(c2)oc2ccccc23)S1(=O)=O 224568021 VLVDBFHNMHVTFU-UHFFFAOYSA-N 480.545 5.764 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 224596154 FQLKWVRRBHPPFS-QHCPKHFHSA-N 479.061 5.600 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)ccc1Br 224666896 JOVMQLNTJCCKJE-LJQANCHMSA-N 487.438 5.003 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1cc(Cl)cc(Cl)c1 224737261 QLHLPGAQRNYLEM-UHFFFAOYSA-N 495.403 5.071 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224788584 LCUJFONCQBBIHZ-LJAQVGFWSA-N 470.657 5.655 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Br)cc1 224815165 XLSJNIRZACIENY-MRXNPFEDSA-N 497.886 5.279 0 40 JKAB O=C(NCc1ccccc1CN1CCCCC1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 224839688 MHIINGRECFNFRP-UHFFFAOYSA-N 474.476 5.508 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224870090 BXNQPQIUDSEBIZ-XMMPIXPASA-N 493.475 6.075 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224940586 KBMMCZXRWVHNKT-JOCHJYFZSA-N 465.421 5.124 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1Cl 224949020 KOVULVYWAGMJTH-GOTSBHOMSA-N 461.978 5.106 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224956140 HPROVQOANOEZCG-OAQYLSRUSA-N 468.663 5.103 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 224986735 PCWBOKWCBRHAOH-MHZLTWQESA-N 493.022 5.721 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1C 225153361 NZJOSRJDJIZOFQ-WUFINQPMSA-N 495.652 6.015 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1 225178230 YDSXJIOICDRDKW-LJQANCHMSA-N 471.439 5.248 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1OC 225184008 MOVGPXLESCGOSH-IZZNHLLZSA-N 491.661 5.615 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 225216721 MBDFXSLSVYTGIB-HSZRJFAPSA-N 460.977 5.114 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1cc(C)cc(C)c1 225326216 NKMKNHUCPZYCJU-MHZLTWQESA-N 496.717 5.802 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1 225374298 GRDGJQLERLDGIB-VWLOTQADSA-N 470.654 5.358 0 40 JKAB O=C(CSCc1ccc(Cl)cc1F)NCCSCc1ccc(Cl)c(Cl)c1 225419868 PPKPDMBIJLZSKG-UHFFFAOYSA-N 452.831 6.069 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 225596478 JDQMYHXQWMBJFV-HSZRJFAPSA-N 487.452 5.472 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 225693723 QCBHQSNBAFKZIT-WZONZLPQSA-N 495.516 6.257 0 40 JKAB CC1CCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)CC1 225919463 VWSVLPBIRCHNRJ-UHFFFAOYSA-N 475.540 5.478 0 40 JKAB CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccc(OCC(=O)c3c(C)[nH]c4ccccc34)cc21 226075003 KHOBVIYDGSBIGH-UHFFFAOYSA-N 464.565 6.580 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3[C@@H]([C@@]4(CC)CCC(CC)=CO4)N(c4ccccc4)O[C@H]3C2=O)cc1 229980455 QJZAAVNLNNRBFQ-NANFOGFDSA-N 490.600 5.407 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(Cl)cc1Cl 245380331 WMSOLZOEXGHKDD-GJBDCUKVSA-N 470.183 6.316 0 40 JKAB COc1ccc(CN(Cc2ccccc2Cl)C(=O)COc2ccc(Cl)cc2C(=O)O)cc1 257242555 IDCDXNLQUNHWQG-UHFFFAOYSA-N 474.340 5.308 0 40 JKAB O=C(N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1)C1(c2ccccc2)CCOCC1 257250936 JOQJFRUGHKRUCC-QHCPKHFHSA-N 458.577 5.266 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c1ccc(Cl)cc1 408532354 UJSJSLGSZOUMRM-UHFFFAOYSA-N 495.000 5.644 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)ccc21 408614337 BBXJOUDFSZNBGS-UHFFFAOYSA-N 483.593 6.176 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc1OC 408617351 BXELDWDOHDSELG-UHFFFAOYSA-N 470.363 6.600 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1Cl 408636902 VUUPZQGUVMVBML-UHFFFAOYSA-N 498.910 5.729 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Oc3ccc(C)c(C)c3)cc2)C1 408665940 RVPGDADRXHSDQE-QFIPXVFZSA-N 486.568 5.193 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 408733249 WQVGBCOULXXJKH-HKTJVKLFSA-N 469.924 5.170 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccco3)OC2=O)ccc1OC(=O)c1ccc(Br)cc1 408840389 BDAMTVRTUSXRPV-SFQUDFHCSA-N 482.286 5.005 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 409010616 CSUDNOMAZQHBNZ-UHFFFAOYSA-N 452.363 5.427 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3cccc(F)c3)c(Cl)c2)C(=O)N1CCOc1ccccc1 409052141 IMDGQOCGKGEEBY-HAHDFKILSA-N 483.948 6.173 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccccc2Cl)cc1 409067259 XGIXQPNDESDOGE-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB O=C1N/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 409069073 VUSCWMMUDFAUEQ-MTJSOVHGSA-N 489.811 6.891 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)Cc2ccc(Cl)c(Cl)c2)cc1 409075242 XTSMKEQNPBDYNE-UHFFFAOYSA-N 499.366 5.410 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)cc1C 409102392 SLESYYPOIVZSPE-UHFFFAOYSA-N 468.409 6.833 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cc(C)ccc3C)n(-c3cccc(C)c3)c(=O)c2c1C 409112240 KXFCTIOWTIOEGQ-UHFFFAOYSA-N 491.682 6.364 0 40 JKAB CCOc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2ccc(Cl)cc2)cc1 409116376 MHGMMZRAEGMDTK-UHFFFAOYSA-N 472.013 7.432 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cc(C)cc(C)c3)n(-c3ccc(F)cc3)c(=O)c2c1C 409120656 VDJUPGQNJWMBPD-UHFFFAOYSA-N 495.645 6.195 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccc(F)cc1 409139282 CBJQZMDTLXKWOC-SFHVURJKSA-N 482.371 5.192 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O 409158490 RHJDXJACSRUDSA-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc(C)c4)cc3)C2=O)cc1 409160966 RTVODTQLMKQJFF-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OCC 409169555 QUHBUABFDHZMGX-STZFKDTASA-N 472.538 5.078 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409234347 VSZXXEQBMZMGLD-FYJGNVAPSA-N 495.373 5.493 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1cccc2ccccc12 409250844 YJLRVHPDSXCFSP-WGOQTCKBSA-N 478.548 5.829 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 409331225 DKEUTXLBUQQGRA-HKTJVKLFSA-N 469.924 5.170 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OC(F)F 409355530 DGHHASPNPQPISG-ODLFYWEKSA-N 476.501 5.095 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccc(C)cc3)n2)sc(C)c1C 409387388 ILXKGUXSMWOBEP-UHFFFAOYSA-N 455.605 5.346 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(C)cc1 409389883 QLCIVKDEBPQMNT-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB Cc1cnc(Nc2cccc(C3CCN(C(=O)C4(NC(=O)OC(C)(C)C)CCCCC4)CC3)n2)s1 585263372 FZUATOQVMRIESL-UHFFFAOYSA-N 499.681 5.524 0 40 JKAB CC1(C)Oc2ccc(Cc3ccccc3)cc2[C@H]2O[C@@H](CCc3ccc(F)c(F)c3)[C@H](C(=O)O)C[C@@H]21 2037872796 UGJBSUCNBXIFFU-PYEINGIGSA-N 492.562 6.506 0 40 JKAB CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]3C[C@H](O)[C@]12C 2061000766 SOFRKDBOODGBCL-URELBFBDSA-N 460.743 6.501 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc(NC(=O)c2ccccc2C)cc1 624538 SOTUOWAQKCXGHD-UHFFFAOYSA-N 489.576 5.396 0 40 JKAB O=S(=O)(Nc1cc(Br)c2oc3c(c2c1)CCCC3)c1ccc2ccccc2c1 822587 CLPDLGSUQQLUAD-UHFFFAOYSA-N 456.361 6.028 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(COc3ccc(C)cc3)n2-c2ccccc2)cc1 888364 KDBQUJOQHXCOJM-HXUWFJFHSA-N 458.587 5.582 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccccc2)cc1OC 921930 MGLUIRYDHNJWBG-MHZLTWQESA-N 492.641 5.531 0 40 JKAB COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)cc1Br 971056 WVZWZXHBPKMTGC-QFIPXVFZSA-N 490.444 5.146 0 40 JKAB COc1ccc(C(=O)N(C)[C@@H](C(=O)Nc2c(C)cccc2C)c2ccc(Cl)cc2Cl)cc1 973595 VLYZVNJEBYNXMF-HSZRJFAPSA-N 471.384 6.071 0 40 JKAB Cc1cc2cc(CN(CCc3ccccc3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2cc1C 1371182 MEFNTDJBLYQPDE-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB O=c1c(SCc2ccc(Cl)cc2)c(SCc2ccc(Cl)cc2)cnn1-c1ccccc1 1693196 SHPQJGZOGYWBDE-UHFFFAOYSA-N 485.461 7.124 0 40 JKAB CCOC1=CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(Br)cc2-c2ccccc21 1723103 LUEVCHXPQXHUHD-UHFFFAOYSA-N 470.388 5.968 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 1785882 HFSLEZKMBPGXCB-UHFFFAOYSA-N 499.876 5.389 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(C)cc4C)ccc3O)nc2c1 1848543 QAWCOWVYUBWQRC-INIZCTEOSA-N 473.598 6.458 0 40 JKAB CCCCSc1nnc2c(n1)O[C@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1-2 2086917 LAODODITCWDROM-XMMPIXPASA-N 456.571 6.726 0 40 JKAB Cc1cc(OC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)c2c(C)c(C)c(=O)oc2c1 2093967 DMQWSBLLENRROZ-VWLOTQADSA-N 471.509 5.291 0 40 JKAB biogenic CCOC(=O)c1c(CSc2ccccc2)n(Cc2ccccc2)c2cc(Br)c(O)cc12 2202065 BFYFHPIXFIGYMZ-UHFFFAOYSA-N 496.426 6.627 0 40 JKAB O=S(=O)(Nc1cc2nc3ccccc3nc2n1-c1ccccc1)c1ccc2ccccc2c1 2215837 MATAVBVMUDASBU-UHFFFAOYSA-N 450.523 5.528 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(C)cc3)sc2c1 2221774 WGCSCMUEOJUUJR-HSZRJFAPSA-N 468.534 5.860 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SCc4ccc(Br)cc4)nc(N)c23)CO1 2222664 WMRICICMZNSYEN-IBGZPJMESA-N 450.427 5.570 0 40 JKAB CCCCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 2276077 KOVSWFLJRNKUMU-UHFFFAOYSA-N 454.621 5.147 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1F)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21 2284650 OXLONGPAUFJCCE-MUUNZHRXSA-N 498.565 7.115 0 40 JKAB Cc1cc2c(cc1C)N(C(=O)[C@@H](Cc1ccccc1)N1C(=O)c3ccccc3C1=O)C(C)(C)C[C@H]2C 2291692 SYFYYPYILZJIPD-JIPXPUAJSA-N 480.608 5.830 0 40 JKAB CN(C)C(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)c(C(F)(F)F)c1 2623031 CROKMSLDPDXWEU-UHFFFAOYSA-N 475.323 5.440 0 40 JKAB COc1cccc(N(C(=O)C(c2ccccc2)c2ccccc2)c2nc3ccccc3s2)c1 2640870 JWCRNPUBFDXHFF-UHFFFAOYSA-N 450.563 6.802 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(Cc3ccccc3F)n2N)c2ccccc2)cc1Cl 2651968 BKEMNHSBZPCJGI-QFIPXVFZSA-N 481.984 5.156 0 40 JKAB CCc1ccc(Nc2nnc(S[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)s2)cc1 2652140 ZHIXVQCHSYPLHP-XMMPIXPASA-N 470.623 7.042 0 40 JKAB O=C(NCc1ccccc1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 2678629 KOMYQTQVOIBQSI-DIBXZPPDSA-N 482.967 6.220 0 40 JKAB CCOc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3cc(C)cc(C)c3)c1C2 2690405 ZILAEIHFOSNYTM-UHFFFAOYSA-N 497.620 6.586 0 40 JKAB COc1ccc(OC)c([C@H]2C3=C(Nc4ncnn42)c2cc(Cl)ccc2O[C@@H]3c2cccs2)c1 2707473 GMSCHZSQQUTLSD-XZOQPEGZSA-N 478.961 5.570 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CCCCCC2 2745433 QDLGKUQBCHUSRW-CYBMUJFWSA-N 470.418 6.297 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)c3ccccc3n2)cc1 2776213 QMWDWXRNCIQMGR-UHFFFAOYSA-N 457.529 6.917 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)c1 3220319 BKEYZOAVCMANGF-UHFFFAOYSA-N 467.660 5.800 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccco2)cc1OC 3301072 VWWLHHSFARDACU-UHFFFAOYSA-N 491.613 5.876 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc(SC)cc1OC 3305532 JNBCSIFDIPXGAJ-UHFFFAOYSA-N 487.599 5.592 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)N(CCc3ccccc3)Cc3ccccc3)s2)cc1 3320484 HVORYWAHCYBYBI-UHFFFAOYSA-N 474.655 5.954 0 40 JKAB CSc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)cc2s1 3349445 BQWLKBKNBFKZSB-UHFFFAOYSA-N 482.052 5.099 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 3433142 HKSCPHMFHFXABR-AREMUKBSSA-N 478.907 5.938 0 40 JKAB Cc1cccc(N(C[C@H](O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccc(F)cc2)c1 3635119 DMVGSBQBKIHEAH-HSZRJFAPSA-N 488.584 5.498 0 40 JKAB CCc1ccc(Nc2nc3cc(C(=O)OC)ccc3c(=O)n2-c2ccc(Br)cc2)cc1 4767709 NGIVILXSXLGRRF-UHFFFAOYSA-N 478.346 5.241 0 40 JKAB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Br)cc2)n2c(nc3ccccc32)N1 4767869 BBCDAEWLAACARF-JOCHJYFZSA-N 466.379 5.964 0 40 JKAB O=C(Nc1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(OC(F)(F)F)cc3)c(=O)n1C2 5414990 YGYKJEOQPILYLD-FUHWJXTLSA-N 469.463 5.065 0 40 JKAB biogenic,in-vitro Cc1c(N2C(=O)CS[C@@H]2c2cccc(Oc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 6041156 NXACTPXYFBRHGY-AREMUKBSSA-N 457.555 5.055 0 40 JKAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)o2)n1 6552359 ZHYBUHDUKBNCNA-UHFFFAOYSA-N 489.932 5.172 0 40 JKAB CN(C)CCCN(C(=O)c1ccc(Br)cc1)c1nc(-c2ccc(F)cc2)cs1 6878636 CUTFVTPQVLNLFO-UHFFFAOYSA-N 462.388 5.310 0 40 JKAB Cc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)c1 8589275 JAWRCIDXHWMFEI-UHFFFAOYSA-N 469.979 5.186 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)c(C)c1 8752688 ONZQLWDNZIRPKA-HSZRJFAPSA-N 480.612 5.615 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1F)c1cccc(Cl)c1 8810230 OXIQPJQVSNOOSU-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cccc2ccccc12 8832578 LFBSGVNNOGXNDL-UHFFFAOYSA-N 469.972 5.708 0 40 JKAB O=C1N[C@@H](c2ccc(-c3ccccc3Cl)o2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 8915332 KUYQRMQSFAKNDF-WFXMLNOXSA-N 499.272 5.357 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](Sc2nnc(Cc3cccs3)n2C2CC2)c2ccccc2)c1 9054468 UAUGJAQDQUKHJM-XMMPIXPASA-N 474.655 6.354 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2[C@@H](C)C(=O)NCCC(C)C)cc1 9095129 VBJVREAOCSMOMA-KCWXNJEJSA-N 479.624 6.239 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 9114546 NFGWBDYPIYHIAO-UHFFFAOYSA-N 463.541 5.478 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)c1 9193084 DPBIGWBSJUUGJZ-HXUWFJFHSA-N 455.272 5.692 0 40 JKAB O=C(Nc1nn2cc(-c3ccc(Cl)cc3)nc2s1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9224069 WTSJXLNSBAIIQY-IZZDOVSWSA-N 492.004 5.002 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1c(F)cccc1Cl 9232719 NHCBOIYPBJNVOY-WSDLNYQXSA-N 471.912 6.434 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)cc1 9346349 PMBCFHZWFVFZTG-IZLXSDGUSA-N 496.567 5.215 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2N=CNC2=N3)cc1 9450090 YQNJJGWMNKCCSV-RPWUZVMVSA-N 476.964 6.005 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)/C=C/c1ccc3ccccc3n1)CC2 9465335 IEBLXKKCQFPAKW-RTHIIRHPSA-N 456.567 5.501 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)c3ccc4ccccc4c3)n2Cc2ccco2)c1 9498373 CXALQGQCBMQKRR-UHFFFAOYSA-N 455.539 5.723 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccccc2)cc1Cl 9664007 CEQYGLWEPWJMRW-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nc3ccccc3c2=O)c1 9664949 XJKZRBUHQVPWFN-UHFFFAOYSA-N 467.550 5.278 0 40 JKAB Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(NC[C@H](C)c3ccccc3)n2n1 9831131 KSDJOHVHCTXZJD-IBGZPJMESA-N 461.573 5.394 0 40 JKAB CCOc1cc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)cc(OCC)c1OCC 9973067 IDYALFYDXJLBBM-UHFFFAOYSA-N 492.041 5.263 0 40 JKAB CC(=O)c1sc2nc(CSc3nnc(-c4ccco4)n3C3CCCCC3)[nH]c(=O)c2c1C 10015169 QPZWVZPOHJKPLX-UHFFFAOYSA-N 469.592 5.145 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2C)cc1 10335944 CXPGGISRHOXSFS-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c3ncsc23)cc1 10337225 RZXANVVTZLPEEL-UHFFFAOYSA-N 478.039 5.545 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 10434425 WXJDUIXJPXFWOL-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB Cc1c(CC(=O)NCc2ccccc2Cl)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 11867553 MQDYWACITIXNAK-UHFFFAOYSA-N 451.950 5.966 0 40 JKAB CCCCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(F)cc32)cc1 12484956 KZTFSRHATCDLCT-UHFFFAOYSA-N 466.354 6.201 0 40 JKAB COc1ccc(-c2cn3c(C(=S)Nc4ccccc4)c(-c4ccccc4)c4c3n2CCCC4)cc1 12524716 FUAHRFWWEAZROV-UHFFFAOYSA-N 477.633 7.207 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)nnc1-c1ccncc1 12608276 NCTSLWSOOLICSS-ZBBKGZSWSA-N 487.673 5.451 0 40 JKAB CC[C@H]1CCCCN1C(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 12618673 RWHMXRMERLYYBB-IBGZPJMESA-N 481.390 5.612 0 40 JKAB COc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1ccc(Cl)cc1 12689137 QQBRVXZQNBGITI-UKTHLTGXSA-N 479.001 6.275 0 40 JKAB O=C(Nc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3CCCCC3)n2)cc1)c1cccc(F)c1 12712229 MTBUVOSMXPOOSI-UHFFFAOYSA-N 483.547 5.016 0 40 JKAB CC(=O)Nc1ccc(NCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)cc1Cl 12768366 QRASZUDXVNOTMD-OAQYLSRUSA-N 471.344 5.335 0 40 JKAB O=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1cc(C2CC2)nn1-c1ccccc1 12866770 QDUQOGJRWNIYTM-UHFFFAOYSA-N 456.525 5.126 0 40 JKAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccc2ccccc2c1 12914198 XLQDLNXBCKZSBA-QGZVFWFLSA-N 490.547 5.137 0 40 JKAB CCCCOc1ccc(/C=C(/C(=O)N2CCCC2)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 13059521 MBDLEBTXQZARAX-PTGBLXJZSA-N 499.636 5.994 0 40 JKAB Cc1ccc(Nc2nc(COC(=O)c3c(-c4c(F)cccc4Cl)noc3C)cs2)cc1 13098575 AIRZUGNODATSPY-UHFFFAOYSA-N 457.914 6.308 0 40 JKAB Cc1ccc(C)c(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)c1 13130267 LSMOUMWFHRSCCX-UHFFFAOYSA-N 452.048 7.486 0 40 JKAB Cc1ccc(-n2c(SCCSc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1C 13134200 GATDFWXARSDZNH-UHFFFAOYSA-N 486.584 6.906 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1Cl)N(Cc1ccco1)C(=O)Cc1cccs1 13497727 LHVFQSUNKSNXMC-HSZRJFAPSA-N 456.995 5.366 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13498239 LIOXTPUGTPHGPS-HHHXNRCGSA-N 474.626 5.635 0 40 JKAB O=C(CSc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)Nc1cc(C(F)(F)F)ccc1Cl 13579748 OUVKKTXALZKEIQ-IAGOWNOFSA-N 494.922 5.545 0 40 JKAB COCc1nn2c3c(cnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@H](c1ccc(C(C)C)cc1)C3 13638451 KBCXULZKKMCOIC-OAQYLSRUSA-N 485.584 5.596 0 40 JKAB Cc1ccc(-c2noc(-c3nn4c(C(F)(F)F)cc(-c5cccs5)nc4c3Cl)n2)cc1 13644835 DYVQRRJOLJTTSB-UHFFFAOYSA-N 461.856 6.155 0 40 JKAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)Nc1ccccc1 13669863 CCHIUODUHIONQY-IBGZPJMESA-N 450.604 5.584 0 40 JKAB Cc1nc(-c2ccccc2)nc2sc3c(=O)n(Cc4c(Cl)cccc4Cl)nnc3c12 13683442 FYMNVIQXGVVKSS-UHFFFAOYSA-N 454.342 5.127 0 40 JKAB COc1cccc2c1OC1(CCC(c3ccccc3)CC1)N1N=C(c3ccccc3OC(F)F)C[C@@H]21 13777484 RUSTVRUXNCAZIA-NXKSLHRISA-N 490.550 6.894 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccc(OC)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 13809880 NPIORAZRLXIAIE-PXJZQJOASA-N 456.586 6.897 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@H]3c2ccccc2)cc1OC 13811223 XMRFZMJXGOJPEQ-UIOOFZCWSA-N 498.608 5.886 0 40 JKAB CCCCOCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12 13942361 CMCWTIMAIRUQOS-LJAQVGFWSA-N 452.598 6.895 0 40 JKAB Cn1c(-c2ccc(Br)cc2)c([C@@H]2c3ccccc3C(=O)N2C2CCCCC2)c2ccccc21 13943827 KPTAWWTWRUMFEN-NDEPHWFRSA-N 499.452 7.486 0 40 JKAB COc1ccc(Oc2cc(NC(=O)CCc3nc(-c4cccs4)no3)ccc2OC)cc1 14249474 ZFIAUTCOBVLLNR-UHFFFAOYSA-N 451.504 5.179 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(OCc2ccccc2)cc1 14269464 IAVDIWDMNCXISJ-UHFFFAOYSA-N 466.006 5.646 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)nc2c1 14272285 XTTASKPMKASQDY-UHFFFAOYSA-N 454.570 7.177 0 40 JKAB Cc1cc2nc(-c3cccc(NC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)c3C)oc2cc1C 14274596 MKWRZDUNNGLXAO-UHFFFAOYSA-N 487.669 6.840 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2C)cc1Cl 15009618 WXKZDSBYZVQGIP-FCHUYYIVSA-N 492.004 5.313 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)c1ccc2ncsc2c1)Nc1ccc(Cl)c(C(F)(F)F)c1 15317741 CSBAVUGLDAZROD-UHFFFAOYSA-N 493.894 5.843 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CCCCC3)sc2n1)c1ccco1 15731998 SKDLKHVDAZNRCH-UHFFFAOYSA-N 466.588 5.336 0 40 JKAB COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(C)cc2)cc1OC 15778248 AQIKIMUDOWBQID-HSZRJFAPSA-N 476.573 5.403 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COc2ccc3c(c2)OCO3)cc1 15910645 IPELNSVNHKEBKK-SANMLTNESA-N 480.520 5.334 0 40 JKAB Cc1c(C)c2ccc(OC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)c(C)c2oc1=O 16042378 JZQLCLNNWLBGRC-XMMPIXPASA-N 485.536 5.161 0 40 JKAB biogenic COC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 16607923 ADOVWWNHLWCMAN-XMMPIXPASA-N 462.962 5.434 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3cccc4ccccc34)c2=S)cc1 16769135 FUAAFPQRDLHARV-UHFFFAOYSA-N 480.593 6.083 0 40 JKAB Cc1[nH]c2ccc(Cl)cc2c1CCN(Cc1ccco1)C(=S)Nc1ccc(Cl)cc1 16977184 LWNUEBNBHOBSFC-UHFFFAOYSA-N 458.414 6.818 0 40 JKAB COc1ccc(CC(=O)Nc2ccc(Nc3nc(C)cc(Nc4ccc(OC)cc4)n3)cc2)cc1 17013106 KISMHYUXQVHQPP-UHFFFAOYSA-N 469.545 5.471 0 40 JKAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NCCC(c1ccccc1)c1ccccc1 17297391 PFFOVJJGDDPLAT-UHFFFAOYSA-N 467.569 5.352 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)n2)cc1OC 18019510 NKRMZRFZOCCNGH-UHFFFAOYSA-N 484.533 5.853 0 40 JKAB CCN(CC)CCC(=O)N1N=C(c2ccccc2)C[C@@H]1C1=N[C@H](c2ccccc2)N=C1c1ccccc1 19074351 ZRYNZQCKUBKUOJ-DLFZDVPBSA-N 491.639 5.366 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1Cl 19818300 PHBDJWAMZLLSLG-NHCUHLMSSA-N 474.388 5.505 0 40 JKAB c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncnc(NCCCN4CCOCC4)c23)cc1 19874797 KAOKKGIMVMMUDI-UHFFFAOYSA-N 493.611 5.541 0 40 JKAB Cn1c(C(=O)N2CCC(N3CCCCC3)CC2)c(-c2ccc(Cl)cc2)c2cc(Cl)ccc21 19894328 ANGCSENRWNNGFB-UHFFFAOYSA-N 470.444 6.243 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccc(Cl)c(Cl)c1 20152098 LTZVPDSXRJLYMI-UHFFFAOYSA-N 455.750 5.526 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(C(C)C)cc2)cc1 20462548 IHENBYUSLFTOFN-NDEPHWFRSA-N 492.685 6.217 0 40 JKAB O=C(CCSCCC(=O)N1CCC(Cc2ccccc2)CC1)N1CCC(Cc2ccccc2)CC1 20521955 VNXHAAXEEVUKOE-UHFFFAOYSA-N 492.729 5.462 0 40 JKAB Cc1nnc2sc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nn12 20609590 RDPYTCYVLULRSO-UHFFFAOYSA-N 460.371 5.935 0 40 JKAB C[C@@H]1C[C@H](N(C(=O)Cc2cccs2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 21266914 NMTDQLANXJBNFK-DVECYGJZSA-N 456.567 6.097 0 40 JKAB O=C(NC[C@H](c1cccs1)N1CCCCC1)c1cc(-c2ccc(Br)cc2)on1 21805250 GYMQQZLCFIEEAB-GOSISDBHSA-N 460.397 5.123 0 40 JKAB CCc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccccc1Cl 22110424 OPZJANSEMJIUQK-UHFFFAOYSA-N 453.793 5.242 0 40 JKAB Clc1cccc(-n2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)c1 22704635 MMBANHYLPIMPJR-UHFFFAOYSA-N 468.598 8.473 0 40 JKAB COc1ccc(C(=O)N2c3ccc(C)cc3[C@H](N(C(=O)C(C)C)c3ccc(C)cc3)C[C@@H]2C)cc1 22706852 VWMRIZYATRDLOA-RBISFHTESA-N 470.613 6.481 0 40 JKAB CCCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 22739025 SCQUYYPHGQNPJW-WYMLVPIESA-N 482.005 6.173 0 40 JKAB CC[C@@](C)(c1nnnn1[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C)N1CCOCC1 25178052 GMJLQLFCHOSSHX-NQIGLSEFSA-N 452.430 5.238 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1C(=O)N1CCCCC1 26115840 REEIMZLZJRVIQB-UHFFFAOYSA-N 459.420 5.142 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)ccc2Cl)cc1C 30857675 HPQZZTWDRGVJSW-MRXNPFEDSA-N 460.958 5.388 0 40 JKAB O=C(Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccc(-c2cccc(Cl)c2Cl)o1 32126929 IDFSGKLGILWLIE-UHFFFAOYSA-N 474.369 5.952 0 40 JKAB COc1cc2sc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)nc2cc1Cl 32127039 QPEUYRFPQAPJKA-UHFFFAOYSA-N 453.734 6.777 0 40 JKAB COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1cc(C)ccc1C(C)C 32611284 GRIBDQGTLBGCTN-UHFFFAOYSA-N 453.560 5.660 0 40 JKAB O=C(N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)c1ccc(Cl)cc1Cl 33707914 VJUSXLKZFXJZOV-DXSSFCHOSA-N 456.373 5.173 0 40 JKAB O=C1CN(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(Cl)cc2)c2ccccc2N1 35682812 XVCZMFXAOXPMJA-OAQYLSRUSA-N 455.739 5.286 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 44846316 KLQIFTRAQMQGQK-GOSISDBHSA-N 470.616 5.232 0 40 JKAB CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)CCc2ncc(-c3ccc(F)cc3)o2)CC1 48325348 ICNZUEMNPLDVKX-UHFFFAOYSA-N 489.513 5.555 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)cc1C 57472814 VXKRGVTXKKQSAG-UHFFFAOYSA-N 463.990 5.446 0 40 JKAB O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)c1cccc2ccccc12 59417600 OUPDWLRYFOXVOS-UHFFFAOYSA-N 495.629 6.383 0 40 JKAB Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)N[C@H](C)c4ccccc4)CC3)n2)cc1 65130850 PRGSOGFHHGTUCP-HXUWFJFHSA-N 467.573 5.201 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)NCc1ccc(Cl)cc1 67207860 JAJKBITWRSGVNQ-UHFFFAOYSA-N 489.732 5.077 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)cc2C)cc1Cl 67217332 MNZRZXUWSMSSGD-UHFFFAOYSA-N 486.018 5.457 0 40 JKAB COc1cc(OC)cc(-n2c(SCc3c(F)cccc3Cl)nc3ccccc3c2=O)c1 67258652 CCUJTHNFHPOGHW-UHFFFAOYSA-N 456.926 5.488 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(N(C(=O)OC(C)(C)C)c3ccccc3)nc2)cc1 72215811 TZCCRKCGBYCDSQ-XMMPIXPASA-N 493.629 5.989 0 40 JKAB CC(=O)N(c1nc(/C=C2/N=C(c3ccccc3Br)OC2=O)cs1)c1cccc(C)c1C 97987585 GGLYTHDTXBDLTJ-YBFXNURJSA-N 496.386 5.552 0 40 JKAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 100397503 HKHQXBVGOCUPMG-SYHBSSCQSA-N 490.559 5.138 0 40 JKAB O=C(N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1cccs1)C(F)(F)F 100426904 LJGOUENEFWNAKB-WNSKOXEYSA-N 486.490 7.000 0 40 JKAB C[C@H](OC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)cc1)C(=O)c1ccccc1 101224475 PBFCRSFCJUQJSF-GLGDSCIHSA-N 481.548 5.188 0 40 JKAB COc1ccccc1C(=O)N1C(=S)N(c2ccccc2)[C@@]2(C)C[C@H]1c1cccc(OC)c1O2 101354290 MGCNNCJSDDXHFP-RXFWQSSRSA-N 460.555 5.191 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)C23C[C@@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)cc1OCC 104896070 IVJXHEGOXMVDFJ-BPXKRKPSSA-N 461.646 6.508 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)C2=O)cc1 106701608 YTOAIGOWMRXNLU-MTJSOVHGSA-N 468.372 6.562 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(Cl)c1OC 106722179 MQQAPEYBMYLRDD-SXGWCWSVSA-N 468.756 5.356 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 107613272 QALFNVAQQBSCDG-UHFFFAOYSA-N 495.384 5.210 0 40 JKAB C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)c1ccccc1 108823507 INULRELTMTYKCU-FCIYXJNOSA-N 494.636 5.749 0 40 JKAB CC(C)(OC(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)c1ccccc1 211804947 NPNRKQDJIWMHNG-RUZDIDTESA-N 487.552 5.237 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 222705026 RASUTYYRYKCDIH-HXUWFJFHSA-N 471.812 5.358 0 40 JKAB C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222879116 BAUPUHQMDLOCRE-KRWDZBQOSA-N 489.374 5.245 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 222950819 TUFKWVGKBPZIIZ-QGZVFWFLSA-N 451.007 5.046 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 223225517 OVGFVSGHLYABOA-XMMPIXPASA-N 499.438 5.457 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 223272711 SEAYZAHRYBARAM-NRFANRHFSA-N 451.394 5.049 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 223326643 ARHKXZYOTFDELR-INIZCTEOSA-N 485.452 5.699 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccco1 223363493 BDYUQPSFGIAQFJ-VXKWHMMOSA-N 470.381 6.414 0 40 JKAB CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223427881 DHOFPKZWEZYSNX-NDEPHWFRSA-N 493.047 5.586 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1C 223476409 CTHPCFRTSXJHSR-RUZDIDTESA-N 454.658 6.558 0 40 JKAB Cc1cccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223794383 ADATYLPRGDZUMI-LJQANCHMSA-N 459.055 5.607 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223811719 OVEPZGJWAGKGMV-HXUWFJFHSA-N 457.014 5.284 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 223831576 BJTPMEXDJUUQSG-DQEYMECFSA-N 473.623 6.402 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)cc1 223869745 SCEFKTKGZIRDRS-LOSJGSFVSA-N 456.571 5.154 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 223933603 CYUVHAHPKAZFEA-QFIPXVFZSA-N 479.448 5.713 0 40 JKAB Cc1nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)c(Cl)cc1Br 224015439 LGUYIDHBKVWLQQ-UHFFFAOYSA-N 489.266 5.494 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1 224055679 NUTKYWXGNLLURY-MRXNPFEDSA-N 495.458 5.153 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccc(C)cc1 224130244 VFIQIZBVHMNPQR-RMKNXTFCSA-N 456.586 5.054 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1 224155963 VTYNDEBQRMSSTR-AREMUKBSSA-N 495.088 5.907 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 224182776 XEGDQJWOEPOXDQ-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 224200386 NVEPERUJAODDCI-AREMUKBSSA-N 495.088 5.740 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(Cl)cc1 224242614 JPSIRWCRILBHHL-QHCPKHFHSA-N 459.055 5.607 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224286886 YEPOXOATHIKFKC-SANMLTNESA-N 493.047 5.582 0 40 JKAB COc1cc(NC(=O)c2ccc(OC)c(CSc3ccc(C)cc3)c2)c(OC)cc1Cl 224343019 NRMMXLGKJDTKMO-UHFFFAOYSA-N 457.979 6.219 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1C1CCCC1 224364789 NJSUTMQIJFABDQ-RRPNLBNLSA-N 458.675 6.916 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)c1ccc(Cl)cc1 224673275 LTUKAMGIXLYPCO-UHFFFAOYSA-N 491.012 5.810 0 40 JKAB Cc1ccccc1CN(C(=O)CSc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224768029 ZOUZPWDGANZJAH-SANMLTNESA-N 495.088 5.905 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224813339 CQXWNNTXTVXUAR-NRFANRHFSA-N 469.069 6.262 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224843962 PRXCDTDIYHIKGY-MUUNZHRXSA-N 454.614 5.236 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2)o1 224880875 COLOZKIDERJHGH-DHIUTWEWSA-N 465.937 6.017 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1C 224893610 MTFFCVHSTQIPJO-IBGZPJMESA-N 491.459 5.855 0 40 JKAB COc1ccc(CN(C(=O)CSCc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224956196 FLVDZSOCQHVLFU-QFIPXVFZSA-N 482.690 5.411 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 224982790 LQMUDGPKCDRSCR-VWLOTQADSA-N 466.984 5.186 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cn2)N1CCCNc1ccccc1 225053850 PEYPUDDKVCVUQO-DQEYMECFSA-N 489.048 5.395 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225128620 SZOUWFTUASRGBS-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1 225130992 JNFIPTPMGYFHSJ-XMMPIXPASA-N 473.082 6.079 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 225225021 WKFDMJSAARHKEE-IBGZPJMESA-N 471.812 5.359 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225327196 VDJVCKXOZHUSDE-QHCPKHFHSA-N 493.475 6.003 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1 225351912 ZOUZIJIPDZPASS-KAYWLYCHSA-N 484.625 5.845 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 225354436 JVIXIRSMKSEFAH-FTJBHMTQSA-N 490.028 6.959 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225453901 KPGQTNRWOVMPDM-ZWKOTPCHSA-N 481.489 5.601 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(CC)cc1 225508964 FCEKPVQETLFGEI-NDEPHWFRSA-N 490.619 5.323 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 225523518 DLQDVGHEQBNTAJ-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 225574407 GXGUBIAFFYPGQC-YKSBVNFPSA-N 459.030 5.530 0 40 JKAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1ccccc1Sc1ccccc1 225731053 APVYYUGEOZCPCB-UHFFFAOYSA-N 465.372 5.554 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 225752402 VQADTMGHXBBJGW-GAJHUEQPSA-N 495.060 5.443 0 40 JKAB CC(C)Oc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225793914 JOFUEUDWPGHOEO-UHFFFAOYSA-N 489.018 5.353 0 40 JKAB FC(F)(F)c1cccc(C2(NC(=S)Nc3ccc(CSc4ccccc4)cc3)CCCC2)c1 225855559 MQBHTLNKUNLAOF-UHFFFAOYSA-N 486.628 7.754 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)cc1 250817297 PJISADQMTSMWKJ-KRTCKXGQSA-N 470.956 5.522 0 40 JKAB Cn1cc(C(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCCCC3)C2)c2ccccc21 257305491 SQGJRVMCQPOCPS-LJAQVGFWSA-N 491.607 5.021 0 40 JKAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2C(F)(F)F)C1)N1CCCCC1 257311082 UHWGRWMFTGJDAP-AREMUKBSSA-N 488.550 5.409 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1C 260943004 SQIXJOJXBBEORV-MOPGFXCFSA-N 497.488 5.338 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)O)cc3)n2)cc1OC 408547863 NYZZNMCNOINLRK-UHFFFAOYSA-N 450.438 5.170 0 40 JKAB Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCCCC1 408554824 DJRIRZJVUYNJJE-UHFFFAOYSA-N 462.615 5.012 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 408555063 FQVMCGVEXUDUPJ-UHFFFAOYSA-N 470.978 5.559 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1)Nc1ccccc1F 408582965 QAFDKZDVYODXPQ-UHFFFAOYSA-N 486.288 5.795 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 408590329 GAGYHDQSASUGKJ-NRFANRHFSA-N 477.413 5.139 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(Cl)cc2CNc2cccc(C(=O)O)c2)cc1Cl 408605332 GLEOJUFBHKQFIM-UHFFFAOYSA-N 459.329 5.630 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)N[C@H](C)CCc3ccccc3)cc2)S(C)(=O)=O)cc1C 408616666 AYQJWPZFRMRYJN-JOCHJYFZSA-N 464.631 5.021 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3C(=O)c3ccccc3)C2)cc1 408645115 HKOWQIKLBQGYJC-GHTZIAJQSA-N 489.955 5.047 0 40 JKAB Cc1cccc(C)c1Oc1ccc(NC(=O)CCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1 408648505 YTECJNLUQBLNJT-OAQYLSRUSA-N 474.557 5.235 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(C(=O)Nc5ccccc5)c4)cc3)C(=O)[C@H]2C1 408684314 OSFFPMVSAWYKFM-RPBOFIJWSA-N 479.536 5.037 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2cccc(F)c2)nc1-c1ccc(Br)cc1 408698073 NHEYLPDAPISCHJ-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408706207 XIIGNOYJSNMERC-KRWDZBQOSA-N 487.021 5.844 0 40 JKAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 408790539 SFSBFBAWGMALON-ZGOFBEGVSA-N 495.044 6.480 0 40 JKAB Cc1ccc(COc2ccccc2/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 408876113 MZOSEPKKQVPVAG-UCQKPKSFSA-N 494.410 6.573 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1 408903278 WXBWMYGBRYUNJD-YZSQISJMSA-N 451.547 6.968 0 40 JKAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1 408933848 BSBBKIWFFJJBQO-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc2c(c1)oc1ccccc12 408999179 POXBZQIFRKRLPW-QFIPXVFZSA-N 460.530 5.635 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C1=O 409014604 XNNAZCVZTZTZLJ-BRABVMKYSA-N 495.984 6.060 0 40 JKAB C[C@@H](C(=O)Nc1cccc2ccccc12)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409024655 MKRQBJLBBFJWHH-IBGZPJMESA-N 460.555 5.425 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)c(OCC)c2)C1=O 409055257 DKSVIDQYOZHTED-UQQQWYQISA-N 461.583 6.654 0 40 JKAB O=C1N/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C(=O)N1Cc1ccccc1F 409070972 HRKPPQFVEDVWDT-CIAFOILYSA-N 499.311 5.399 0 40 JKAB Cc1cccc(NCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)c1C 409115347 MCBMDBXARXMZNM-UHFFFAOYSA-N 455.212 8.108 0 40 JKAB Cc1ccc(Cl)cc1NCc1cc(Br)ccc1OCc1ccccc1Cl 409116118 KSPYHTNWEFHFNA-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCc1ccc(NCc2cc(Br)c(OCc3ccccc3F)c(Br)c2)cc1 409117578 PHSSNMWMRZRQQT-UHFFFAOYSA-N 493.214 7.104 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)Oc1ccccc1Cl 409167291 IBISVGSWSUDPGN-CQSZACIVSA-N 465.406 5.784 0 40 JKAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409174909 VNOVMZFJRDCESK-MMPGJNMTSA-N 493.651 6.764 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccco4)c(OCC)c3)C(=O)O2)cc1OCC 409191486 XCXYUVDQEAIACW-RGEXLXHISA-N 491.496 5.039 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3/SC(=O)N(c4ccccc4)C3=O)cc2)cc1 409208648 DGJNNGCZOUMURO-PXLXIMEGSA-N 472.522 5.031 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)c2ccccc2n1Cc1ccccc1 409211468 NJAKRVXGPRXLRL-QRVIBDJDSA-N 462.571 5.234 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(Cl)c(Cl)c1 409248293 PHHCFMOWYMKLLA-UHFFFAOYSA-N 463.386 5.043 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409251635 VEVGIIGQLQXKBT-CIAFOILYSA-N 496.412 6.044 0 40 JKAB COc1cc(CNc2cccc(C)c2)cc(Br)c1OCC(=O)Nc1ccccc1 409262193 DDUIBZUWTZZYAG-UHFFFAOYSA-N 455.352 5.396 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 409315987 LFEWZMVECMKUKY-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CN(C)c1ccc(NC(=S)Nc2ccc3nc(-c4ccc[nH]4)c(-c4ccc[nH]4)nc3c2)cc1 409336214 MYOAYTSVNYSHNF-UHFFFAOYSA-N 453.575 5.495 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 409341658 DUCCKWKPZLBUTE-IWIPYMOSSA-N 488.565 5.570 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1 409410852 RFDZZAGPNYUUOL-UHFFFAOYSA-N 491.440 6.007 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2)CO[C@H]1c1ccc(OCC(=O)NCCc2nc3ccccc3[nH]2)cc1 585292985 QOMWVRWYOIWGEW-NLVXVLGSSA-N 497.639 5.818 0 40 JKAB Cc1cnn(CCCOc2cccc(CN3CCC(Nc4ncnc5sc(C)cc45)CC3)c2)c1 585295173 OIDOQWTZMIBHRP-UHFFFAOYSA-N 476.650 5.050 0 40 JKAB C/C(=C\CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@@]45OC[C@]3(C(=O)C[C@]12C)[C@H]4CC[C@H](O)[C@@H]5C)C(=O)O 1565750570 BGEBMNJNYRCNCU-CEZBCVEHSA-N 472.666 5.401 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865906 SVUCVVSWXNPEBK-DOTOQJQBSA-N 476.911 6.664 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 982623 RLZZHQZAAIPYMM-DEOSSOPVSA-N 471.409 6.062 0 40 JKAB COc1cccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2cc(C)cc(C)c2)c1 1333044 KJKPVHVAKWJYFV-AREMUKBSSA-N 484.531 5.268 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(C(=O)c1cccs1)c1ccc2c(c1)OCCO2 1333514 LEGUQMGYNDPKRE-RUZDIDTESA-N 494.588 5.495 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(CCC1=CCCCC1)C(=O)Cc1cccs1 1333766 QFMQUPWUWKOIQW-RUZDIDTESA-N 451.636 5.205 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3Cl)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 1371360 FNOBEGYKJHHWQG-UHFFFAOYSA-N 463.940 6.172 0 40 JKAB COc1ccc(C(=O)CSc2nnc3c4c(-c5ccc(Cl)cc5)csc4ncn23)cc1 1373405 GZULUFDNIYQKAW-UHFFFAOYSA-N 466.975 5.643 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3oc(-c4ccc(CC)cc4)nc3c2)cc(OCC)c1OCC 1414009 RVGJELVAOBBOLW-UHFFFAOYSA-N 474.557 6.506 0 40 JKAB Cc1ccccc1-n1c(SCc2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 1811701 DJTTUTFNSIFJPR-HXUWFJFHSA-N 474.695 7.199 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl 1939476 QOYMJWRTIFDSFN-UHFFFAOYSA-N 465.377 5.152 0 40 JKAB CC(C)(Nc1cccc(Cl)c1)c1nnnn1[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C 1950782 SZCILJXOCJHMKX-ZAHGZRRWSA-N 478.855 7.281 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 2083375 CZCROZIJKBXZDP-ULKSHFQUSA-N 456.667 6.285 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(Cl)cccc2Cl)sc2c1CC[C@H](C(C)(C)C)C2 2084072 JSCULMSKXIFHPG-LBPRGKRZSA-N 454.419 6.635 0 40 JKAB Cc1c(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2102859 KEODIORLKDHMON-VWLOTQADSA-N 495.531 5.259 0 40 JKAB biogenic CCOc1ccccc1NC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccc(Br)cc12 2103407 QDEPWIZFIHVYDG-UHFFFAOYSA-N 475.386 6.932 0 40 JKAB COc1ccc2c(c1)c(C(=O)COc1ccc3c4c(c(=O)oc3c1C)CC[C@H](C)C4)c(C)n2C 2110849 OIBCZCMANCPREY-HNNXBMFYSA-N 459.542 5.297 0 40 JKAB biogenic CCOc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)cc3c2[nH]c2ccccc23)cc1OC 2124608 GIBASBUQPQOHGF-UHFFFAOYSA-N 469.516 5.860 0 40 JKAB biogenic CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 2148302 RMBNWQXIOLDTAA-GOSISDBHSA-N 457.910 5.322 0 40 JKAB biogenic CCOC(=O)C1=NN(c2ccc(OCC)cc2)C2=NC(c3ccccc3)=C[C@@H](c3ccccc3)N12 2181140 IMHXXZBQTCMOLV-VWLOTQADSA-N 466.541 5.236 0 40 JKAB Cc1cc(C)c2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccccc3F)sc2c1 2212229 RIKMXFVIICEEGD-QFIPXVFZSA-N 456.498 5.908 0 40 JKAB CCOC(=O)c1cnc(Nc2nc3ccccc3s2)nc1CSc1nc2ccccc2s1 2225399 XNPXIKYILFXHPO-UHFFFAOYSA-N 479.612 5.909 0 40 JKAB Cc1cc(C)c2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3ccc(F)cc3)sc2c1 2228203 FXPLKLNMYACAAJ-QHCPKHFHSA-N 470.525 6.217 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccs3)sc2c1 2324794 HGYCOMDDSZMKOW-FQEVSTJZSA-N 460.536 5.613 0 40 JKAB CCc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)NC2CCCCC2)CCCC3)cc1 2342319 XXXDHNTUCNAWKN-UHFFFAOYSA-N 465.641 7.036 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)c(Cl)cc12 2394799 CVANOTIJMKBHFV-HSZRJFAPSA-N 485.964 5.960 0 40 JKAB Cc1oc2cc(OCc3ccc(Br)cc3)ccc2c(=O)c1-c1ccc(Cl)cc1 2400835 ZHQMSRRRSUQFSY-UHFFFAOYSA-N 455.735 6.763 0 40 JKAB biogenic C/C=C/c1ccc(OCCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)c(OC)c1 2427092 WTJLRKUMOSTBGW-RUDMXATFSA-N 470.569 5.973 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)/C=C/c4ccco4)c3)nc2c1 2594501 VEZNULPBJOMFBF-KUCQQTCKSA-N 479.989 6.781 0 40 JKAB COc1cccc(-n2c(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)nc3ccccc3c2=O)c1 2641459 OGSZUCOLNCBUDF-UHFFFAOYSA-N 499.592 5.429 0 40 JKAB CCc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)cc1 2647184 GEXWJAQBBXQLJA-GOSISDBHSA-N 477.033 6.329 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NC[C@H](C)c2ccccc2)c2ccccc23)cc1 2691191 ZGVBRSUIRLHCII-IBGZPJMESA-N 485.613 5.449 0 40 JKAB Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)C[C@@H]2C)c1 2714622 CNFLOLIVPDKFGO-QFIPXVFZSA-N 494.042 6.764 0 40 JKAB Cc1cnc(NC(=O)c2sc3c(Br)ccc(OC(F)F)c3c2Cl)s1 2790279 ARZAVHDZBMPLNC-UHFFFAOYSA-N 453.717 5.936 0 40 JKAB Cc1nn(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)OC(c1ccc(Cl)c(Cl)c1)=N2 3199383 JMAUCOLUGDVSLQ-UHFFFAOYSA-N 494.222 6.916 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cccc(S(=O)(=O)Nc4ccc(C)cc4C)c3)ccc21 3210635 HELBIZZRTXTBMZ-UHFFFAOYSA-N 497.620 6.484 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl 3213077 VMAQMUOFIIPLSA-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1cccnc1 3222578 NTBMMFIWFIKAFW-UHFFFAOYSA-N 484.610 5.492 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(Cl)c(Cl)c1 3307146 OXBZOYMYSHXAHM-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB CC(=O)c1ccccc1OCCSc1nc(-c2ccc(Br)cc2)nc2ccccc12 3404379 UUTIVPVOGOKZDO-UHFFFAOYSA-N 479.399 6.433 0 40 JKAB CC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C(F)(F)F)ccc1C(F)(F)F 3492213 FLLDNJCEYSQBKN-UHFFFAOYSA-N 489.441 5.040 0 40 JKAB O=c1c2c3c(sc2nc(SCCOc2ccccc2Cl)n1-c1ccccc1)CCCC3 3623880 ITBZKDMIVWFGTC-UHFFFAOYSA-N 469.031 6.151 0 40 JKAB COc1cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc(Br)c1O 5929481 KGTVBRGTRFJOLL-UHFFFAOYSA-N 495.423 6.972 0 40 JKAB COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)c2ccc(OC)c(OC)c2)cc1 6075002 GMQOWKMRHLATGI-DEOSSOPVSA-N 496.629 5.072 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3ncnc(SCC(=O)Nc4nc5ccccc5s4)c23)C1 6075262 UNJJVYLCRNRDNY-CYBMUJFWSA-N 468.673 6.183 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4cccc5ccccc45)nc3c2)cc1 6093475 QUWDHYVVJHSYHA-UHFFFAOYSA-N 459.527 5.105 0 40 JKAB O=C(O[C@H](c1ccccc1)c1nccc2ccccc12)c1ccc(I)cc1 8433108 YYPXBNZWXDDLFK-JOCHJYFZSA-N 465.290 5.786 0 40 JKAB CCc1cc2c(=O)c(Oc3ccc(Cl)cc3)c(C)oc2cc1OCc1cnn(-c2ccccc2)c1 8433152 OECNDTIJGIPXSE-UHFFFAOYSA-N 486.955 6.874 0 40 JKAB COc1ccc(C2(CN(C)C(=O)C[C@H](c3ccccc3)c3ccccc3O)CCCC2)cc1OC 8435003 QKRPTGPUMQKCDR-RUZDIDTESA-N 473.613 5.902 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2cccc(OC)c2)cc1 8595846 IPJFMMUNGFVXQN-QHCPKHFHSA-N 459.527 5.073 0 40 JKAB aggregator COc1cc(OC)cc(C(=O)NC2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)c1 8666585 LCSDUWZZQUXBTM-UHFFFAOYSA-N 489.597 5.321 0 40 JKAB aggregator COc1ccc(NC(=O)C2(N(Cc3ccccc3C)C(=O)Cc3ccccc3)CCCCC2)cc1 8694437 AEWGXPZEHSRKPY-UHFFFAOYSA-N 470.613 5.917 0 40 JKAB Cc1ccc(OCc2nc(CC(=O)N(C)[C@H](C)c3ccc(-n4cnc5ccccc54)cc3)cs2)cc1 8720831 ULYDKCNIYMJAGN-OAQYLSRUSA-N 496.636 6.132 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)N(c4ccc(F)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789720 WSPZCVJRTVUXPF-DFHRPNOPSA-N 453.517 5.699 0 40 JKAB biogenic Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810223 CNYVQBMKKGUPHG-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1F)c1ccc(F)cc1 8810846 OJWVBJBFCMWBKX-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1 8831600 RJVCQVGFEORVPX-MRXNPFEDSA-N 457.665 5.248 0 40 JKAB O=C(Cn1c(CSc2ccc(Cl)cc2)nc2ccccc21)Nc1ccc(Cl)cc1Cl 8855346 YPYCFLKQTLSOSZ-UHFFFAOYSA-N 476.816 6.928 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccc(C)cc3)CC2=O)c1 8871403 IPPAHAVLIWBOKC-OAQYLSRUSA-N 455.558 5.343 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)NCc4ccccc4Cl)nn3)s2)cc1 8875831 RISPKALVVUQYFL-UHFFFAOYSA-N 497.045 5.646 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2cn(Cc3ccccc3)c3ccccc23)n1-c1ccc(Cl)cc1 8914716 UJTVDXNDOMIGSS-XMHGGMMESA-N 487.990 7.213 0 40 JKAB Cc1cc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)ccc1NC(=O)c1ccco1 8952023 RNRBZQPNKRMQML-UHFFFAOYSA-N 453.709 5.818 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 9075278 VLXYZDGZBKFVCV-AREMUKBSSA-N 491.016 6.215 0 40 JKAB CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccccc2)c2cc(Br)ccc21 9122262 CXOWBMYVRHLDFQ-HKWRFOASSA-N 472.342 5.055 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)Nc1cccc(Cl)c1Cl 9127417 DSLCTZHRGUMYLH-CYBMUJFWSA-N 488.371 5.951 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccc5ccccc5c4O)nc3c1[C@H]2c1ccccc1 9158725 JLDJHBRFNCHSAH-QHCPKHFHSA-N 458.477 5.642 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1O[C@@H](C)CC 9234311 HFRZSOQSJREUHV-NIZGNDASSA-N 468.575 5.246 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1C 9259461 MOOZFZRRNHJWQL-CIAFOILYSA-N 466.946 5.892 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 9307370 PCEMUDOIJVJALZ-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N12 9309124 DXFZWQNVFLFBHW-GFQWBHFJSA-N 482.967 5.211 0 40 JKAB Cc1ccc(C(=O)N(c2ccccc2)[C@@H]2C[C@@H](C)N(C(=O)/C=C/c3ccco3)c3ccccc32)cc1 9339679 OCIOUTXRTKZDND-TUQADKKSSA-N 476.576 6.815 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1OC 9344399 NJJKQFBRHBCMHH-VSGBNLITSA-N 496.567 5.215 0 40 JKAB COc1ccc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2cccc(C)c2C)cc1OC 9374668 UBWSSBDKVVBEOK-UHFFFAOYSA-N 456.542 5.318 0 40 JKAB CCn1c(NCc2ccc(N3N=C(c4ccccc4)C(C)(C)[C@H]3c3ccccc3)cc2)nc2ccccc21 9375282 WKUPADNALSYHKB-WJOKGBTCSA-N 499.662 7.660 0 40 JKAB CCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C)c1ccc(F)cc1 9586019 KWQFJMMVFQXYRT-UHFFFAOYSA-N 492.016 5.149 0 40 JKAB CCc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1 9829949 FLOSFNJPIXUTLU-UHFFFAOYSA-N 463.950 5.070 0 40 JKAB CCOc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 9907108 LRNGMBQLINZVKC-MHZLTWQESA-N 495.583 5.492 0 40 JKAB Cc1c(-c2nsc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)nnn1-c1ccc(Br)cc1 9940794 XEIKTNCRVOLULA-UHFFFAOYSA-N 497.422 5.407 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(NC(=O)CC(C)C)cc3)nnc2-c2ccncc2)cc1 10730649 WNMDQKPIVXINHZ-UHFFFAOYSA-N 485.613 5.597 0 40 JKAB O=C(O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O 11767283 SHMQLCFNRHPQHR-GGAORHGYSA-N 471.900 5.002 0 40 JKAB biogenic CCCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(OCc5ccc(F)cc5)ccc4[C@@H]3CC[C@]12C 11865802 IYDDXZIYBLCCFG-FKDLOIHESA-N 464.621 7.363 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(OC)cc3)cs2)sc2c1CCCC2 12210668 DOGOFHSTSYEPDC-UHFFFAOYSA-N 488.656 5.667 0 40 JKAB Cc1ccc(S(=O)(=O)CC(=O)Nc2sc(C)c(C)c2-c2nc3ccccc3s2)cc1 12361216 IPNSFSGDORMWIE-UHFFFAOYSA-N 456.614 5.362 0 40 JKAB Cc1[nH]c2ccccc2c1CCNC(=O)C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 12406500 LDVAWXFETWUMSE-UHFFFAOYSA-N 479.624 5.206 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)C12CC3CC(CC(C3)C1)C2 12542195 KUFYNELVGPYKBQ-UHFFFAOYSA-N 477.073 7.379 0 40 JKAB Brc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(-c5ccccc5)cc4)=NN23)cc1 12559124 PUBUEKSACBIQNN-IAPPQJPRSA-N 481.393 7.358 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)NC(=O)N(c2ccccc2)[C@@]1(O)C(F)(F)F 12588850 QHEUTGSTBAFPIA-MZKRTTBSSA-N 474.866 5.361 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2[C@@H](C)CCC[C@H]2C)n1CCc1ccccc1 12661181 XPVPEGMEYUEODP-BGYRXZFFSA-N 464.635 5.078 0 40 JKAB C[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12682690 LFFUFOIIXSBYSL-KRWDZBQOSA-N 457.559 5.587 0 40 JKAB Cc1ccc2c(C)c(CCC(=O)NC[C@@H](c3cccs3)c3c[nH]c4ccccc34)c(=O)oc2c1 12764785 QIMYWILBUXKGIU-HSZRJFAPSA-N 470.594 5.834 0 40 JKAB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 12874376 KWAQHRNDGOWNGW-NKLGZDIKSA-N 488.672 5.045 0 40 JKAB CCNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)s1 12893221 ZRQYFCUNKGXLMY-UHFFFAOYSA-N 490.050 5.488 0 40 JKAB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CCC2 13014782 UXWDHXJPWLTRDR-AVJWUUPLSA-N 458.558 5.556 0 40 JKAB O=C(OCc1nnc(-c2ccccc2Br)o1)c1sc2cc(F)ccc2c1Cl 13069097 HTBRLIAPSJZZLQ-UHFFFAOYSA-N 467.703 5.863 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 13120635 VCPRSESXGGOSHQ-RYUDHWBXSA-N 455.436 5.132 0 40 JKAB COc1ccc(OC)c(/C=C/C(=O)NC[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)c1 13130418 IRXZHCPMILREAX-CVYRBCPQSA-N 469.585 5.213 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)c1ccccc1 13145574 NJUMVKYDBUPXGM-IBGZPJMESA-N 460.578 5.296 0 40 JKAB CCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 13496590 HTEFFQPYEGDMFT-LJAQVGFWSA-N 498.648 5.776 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccnc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13499020 VGUWLBCZZWAKHA-AREMUKBSSA-N 485.636 5.041 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499468 DODOPCQAAUTLQE-VWLOTQADSA-N 462.642 5.533 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499526 HCFTUTPXYOHRQJ-VWLOTQADSA-N 474.609 5.059 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC(C)(C)C)C3CCCCC3)cc12 13502621 LNHJCUZNCJSVQL-UHFFFAOYSA-N 452.624 5.085 0 40 JKAB O=C(c1ccccc1F)N(CCc1ccc(Cl)cc1)Cc1cc2cc3c(cc2nc1Cl)OCO3 13562014 TVMSNWUORKLDQD-UHFFFAOYSA-N 497.353 6.295 0 40 JKAB Cc1ccsc1-c1nnc(SCC(=O)c2c(C)[nH]c3ccccc23)nc1-c1sccc1C 13566490 SHGORUXHWPCHJV-UHFFFAOYSA-N 476.652 6.710 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccccc1Cl 13568069 BCWHLXNEYQEKQU-UHFFFAOYSA-N 459.933 5.301 0 40 JKAB CC(C)c1nc2sc3c(SCC(=O)Nc4cccc5ccccc45)ncnc3c2c2c1CCCC2 13713349 INTBBFKTLSYVAN-UHFFFAOYSA-N 498.677 7.126 0 40 JKAB CCCNC(=O)CCN1C(=O)c2ccccc2[C@@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 13955467 UDGGARPCPAUXHW-MUUNZHRXSA-N 467.569 5.305 0 40 JKAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 14126569 HWUUQIKQUROKIW-UHFFFAOYSA-N 464.513 5.243 0 40 JKAB COc1cc([C@H]2CC(=O)Nc3sc(C(=O)Nc4cccc(C(F)(F)F)c4)c(C)c32)ccc1O 15106765 CTVZTWZWNHGYON-OAHLLOKOSA-N 476.476 5.516 0 40 JKAB COc1cc(OC)cc(-c2nnc(S[C@H](C)c3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)o2)c1 16047161 YDYDTWRLVXTWPU-NWDGAFQWSA-N 484.603 5.030 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)/C=C/c1ccccc1 16284503 MDAJRCXOFZJIOH-CCEZHUSRSA-N 463.566 5.409 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)cc4)ccc3o2)cc1 16692013 HGRLPLANTQTFJI-UHFFFAOYSA-N 451.935 5.674 0 40 JKAB COc1cc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(OC)cc1Cl 16780381 WPHZNHMOZGNLFT-UHFFFAOYSA-N 474.991 5.743 0 40 JKAB O=c1c2sc3ncccc3c2nc(SCc2c(F)cccc2Cl)n1Cc1cccs1 16845725 BRKXCQDTSDRKCQ-UHFFFAOYSA-N 474.007 6.201 0 40 JKAB Cc1ccccc1Nc1nnc(-c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c2ccccc12 16945454 ZBUBIPWWRMZASZ-UHFFFAOYSA-N 472.614 5.832 0 40 JKAB aggregator O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(OCc2ccccc2)cc1 17823643 CZHBTJAWEIIZPY-FZDFQQAASA-N 457.529 5.662 0 40 JKAB Cc1ccc(Nc2nc(-c3ccc(Oc4ccccc4)cc3)c(CC(=O)O)s2)cc1Cl 19894586 JXAFJSJWUFVEKW-UHFFFAOYSA-N 450.947 6.935 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1 20048026 RYCBBWVRIYLFIL-GOSISDBHSA-N 472.994 5.472 0 40 JKAB COc1cc(OC)cc(C2=NC3(CCCC3)N(C(=O)c3ccc(Br)cc3)C2=S)c1 20152296 FILXCAMVPRSYKK-UHFFFAOYSA-N 473.392 5.009 0 40 JKAB Cc1ccc(C)c(N2CCN(c3c(S(=O)(=O)c4ccccc4)cnc4ccc(F)cc34)CC2)c1 20382249 QQNJYMJDBMZSAI-UHFFFAOYSA-N 475.589 5.150 0 40 JKAB Cc1ccc2nc(NC(=O)CSc3ccc(-c4sc(-c5ccccc5)nc4C)nn3)sc2c1 20515771 QKTFRRMVGZRCLB-UHFFFAOYSA-N 489.651 6.224 0 40 JKAB CCCc1nnc2sc(-c3cccc(NC(=O)COc4ccc(Cl)cc4Cl)c3)nn12 20609702 KIARKMBJHQNWQJ-UHFFFAOYSA-N 462.362 5.130 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)/C=C/c1ccc(-c2ccc(F)cc2)o1 20610997 CUXNFWBLOBOPBQ-ACCUITESSA-N 472.907 6.433 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Cl)c4Cl)cc3n2)c(C)c1 20611059 AJJBLURIRBHBSF-UHFFFAOYSA-N 482.415 6.443 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)cc3n2)cc1 20611292 XPTZPSKFLYPYHN-UHFFFAOYSA-N 493.350 6.557 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCCCCNc2nc(=S)[nH]c3ccccc23)CC1 20646132 SJNPCDLWAMTRDI-UHFFFAOYSA-N 484.069 5.575 0 40 JKAB CCCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3cccc(OC)c3)nc2s1 20983079 VHGZNAIWWCOTQJ-UHFFFAOYSA-N 480.615 5.047 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22431309 ISISERVCXYPWLO-IBGZPJMESA-N 490.547 5.395 0 40 JKAB C[C@H](NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 22535813 JZRDIRANCRXPFQ-INIZCTEOSA-N 495.403 5.201 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1C 22540048 JBAJBMRYGLBCNR-XUZZJYLKSA-N 464.631 5.043 0 40 JKAB CCOC(=O)Cn1nc(-c2ccc(Br)cc2)c(C)c1-c1ccc(Br)cc1 22714208 UBDIPIFCOJFUPN-UHFFFAOYSA-N 478.184 5.614 0 40 JKAB COc1ccc2sc(N(C[C@@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)nc2c1 22889382 SEGIIYDXPUFJRH-QHCPKHFHSA-N 472.610 6.039 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)cc2)n1 28231514 CZPCZXZSVJEZLP-UHFFFAOYSA-N 453.468 5.064 0 40 JKAB Cc1nc(CSc2ccccc2C(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)no1 29838996 OGIGDJYEHOWRID-UHFFFAOYSA-N 474.567 6.325 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)cc1 31265519 XBHXNBNFTMZAJO-UHFFFAOYSA-N 470.529 5.696 0 40 JKAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Cl)c(Cl)c3)N(c3cc(Cl)cc(Cl)c3)[C@H]2C1 32640832 PTJQDVGGDZWPAD-SJORKVTESA-N 496.268 5.575 0 40 JKAB Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)cc2)cc1 32741512 WJFAJOVWEBAOOV-UHFFFAOYSA-N 468.557 5.092 0 40 JKAB CC(C)Cc1ccc(-c2ccc(SCc3nc(-c4cccc(Br)c4)no3)nn2)cc1 33022193 YXIWZOYPSLQJAS-UHFFFAOYSA-N 481.419 6.447 0 40 JKAB CC1CCN(C(=S)c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)CC1 33371343 ZDHFQWWIYDNOJY-UHFFFAOYSA-N 473.263 6.742 0 40 JKAB COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2)[C@H]2CSCN21 35808528 RGTNNAVPXXMIQX-NCAYHCJHSA-N 497.041 5.229 0 40 JKAB CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc21 36617085 XNGRXJWPPWQJDF-SECBINFHSA-N 458.303 5.873 0 40 JKAB CC[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12 38233225 TXVNNFDXQZFMBQ-FMGDEVFLSA-N 464.993 5.915 0 40 JKAB COc1ccc2nc(SCc3ncc(COC(=O)c4ccccc4C)c(OC)c3C)[nH]c2c1 44136646 LQJIZEQSBXNIDM-UHFFFAOYSA-N 463.559 5.241 0 40 JKAB in-vitro O=C(CSC1=NC2(CCCCC2)N=C1c1cccs1)Nc1ccccc1C(F)(F)F 46022284 RLAJJHHQOBTYAT-UHFFFAOYSA-N 451.539 6.000 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 46078977 VAOPLJOHNKFROM-UHFFFAOYSA-N 453.311 5.434 0 40 JKAB CC[C@H]1CCc2sc(-c3nnc(SCc4cc(=O)oc5cc(NC(C)=O)ccc45)n3C)cc2C1 49625153 ILXOVLGHFKNOBB-HNNXBMFYSA-N 494.642 5.416 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)c3)nn12 57316961 SBLATBAGECLOLL-NSHDSACASA-N 462.362 5.128 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c(C)c1 59557279 CHERNAYUCUDITB-UHFFFAOYSA-N 464.009 5.297 0 40 JKAB CCOc1ccc(CNC(=O)c2scc(-c3ccc(F)cc3)c2-n2cccc2)cc1OCC 64472692 GNMSUWYJGAJRFR-UHFFFAOYSA-N 464.562 6.072 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc2cc(Cl)ccc2o/c1=N\c1cccc(OC(F)(F)F)c1 67293011 TVOBVVMSDSIILG-BNTMWCHCSA-N 466.843 5.126 0 40 JKAB CCO[C@@]1(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)C(c2ccccc2)=C1c1ccccc1 68603447 MFAOSMYHQAWLCC-DIPNUNPCSA-N 490.646 9.045 0 40 JKAB CCC(=O)N1N=C(c2ccsc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 69374960 BQWPFNINUCMFDH-XMMPIXPASA-N 456.571 5.697 0 40 JKAB CCCCN(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCCN2C(=O)OCc2ccccc2)cn1 72215008 QSKYXWICXIPMOB-QHCPKHFHSA-N 467.610 6.487 0 40 JKAB CCOc1ccc(CCNC(=O)CSc2nc3cc(Cl)ccc3s2)cc1OCC 72333696 IZZPEBIWPNERMN-UHFFFAOYSA-N 451.013 5.198 0 40 JKAB CCOC(=O)c1sc(N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)nc1C 89984810 WYHFCMBYQZTXLQ-AJRRMMOKSA-N 457.599 6.429 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 95116852 WUQIQTNNGPSBTH-OAQYLSRUSA-N 473.960 6.136 0 40 JKAB CCN(CC)c1ccc([C@H]2CC3=Nc4ccccc4N[C@@H](c4ccc(F)cc4)C3=C(O)C2)cc1 100425476 NOLRJCSKJIXVGV-LGGPFLRQSA-N 455.577 7.301 0 40 JKAB COc1ccc([C@H]2C=C(c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4OC)nn32)cc1 101004558 MWKRGPHMEROMEB-CQLKWFSRSA-N 479.540 5.003 0 40 JKAB O=C(O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)C1C[C@@H]2CCC[C@@H](C1)C2=O 102403203 ZSQQYINOECECDF-WCJKSRRJSA-N 493.909 5.977 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1 106680664 SBICOWQBTIBNKH-HMAPJEAMSA-N 465.958 6.164 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc1Br 106726292 VURXQBORJDVFFR-YVLHZVERSA-N 497.208 5.847 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(Cl)cc1 106971047 FUBTUIMMOXCSFK-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB CCOc1ccc(-c2cnc(NCc3cccc(OCc4ccccc4)c3)n2C[C@@H](C)CC)cc1 199429194 UVGFJDASKFYRET-QHCPKHFHSA-N 469.629 7.186 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222603899 XZGFTJJUWBZXQZ-HXUWFJFHSA-N 455.813 5.521 0 40 JKAB CCOc1ccc(N(Cc2ccc(C(=O)NCc3cccc4ccccc34)cc2)S(C)(=O)=O)cc1 222888757 OCIHCXNELDLSIX-UHFFFAOYSA-N 488.609 5.135 0 40 JKAB O=C(NCc1ccccn1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223211105 YXNRZZNGGRHHCG-LJAQVGFWSA-N 495.598 5.110 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 223227443 NFFAUGGQZCOCAT-SANMLTNESA-N 495.088 5.658 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 223262625 SYTSDJMZLRWIQW-WNCULLNHSA-N 474.670 5.724 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223359449 XNYUZRXJINQTQS-HXUWFJFHSA-N 469.840 5.911 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 223391134 QYOMVXVBDJICPQ-HXUWFJFHSA-N 495.845 5.203 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223400651 PRKPLSCTQUIGBD-BJKOFHAPSA-N 455.539 5.213 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 223539359 HXTKSXPVWKZLHJ-FQEVSTJZSA-N 469.840 5.911 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(C)c2)c2ccc(C(C)C)cc2)cc1 223561177 XGIROUDXYGBPSV-UHFFFAOYSA-N 494.657 5.126 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 223704146 BQXQGEHSSNDWGJ-QHCPKHFHSA-N 461.071 5.605 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 223874705 GDQZIKCVPCTZPP-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223901342 HAIGPNIIJNMXFQ-HNNXBMFYSA-N 451.369 5.151 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223909570 PCNGLHCXOZBQNM-INIZCTEOSA-N 465.421 5.223 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223919001 VTRXKMMCZMVTFQ-CLJLJLNGSA-N 498.608 5.371 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 224039532 PIIDPNPMSFEOJG-QGZVFWFLSA-N 465.421 5.484 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1ccccc1C(C)(C)C 224170036 QPNSNPFOVULZAG-UHFFFAOYSA-N 458.385 7.131 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 224177656 VAULQMUZFSIOFJ-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)cc1 224217081 AMXBBXVNKKLGJP-BJKOFHAPSA-N 499.548 5.224 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1 224229126 WBDLBDGZACUWOS-MHZLTWQESA-N 493.047 5.502 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)cc1 224248341 FDWSFEQLHHGTMU-UIOOFZCWSA-N 455.583 6.226 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc3ccccc23)cc1COc1ccccc1C(C)(C)C 224509459 ANFFSUJTHVNATQ-UHFFFAOYSA-N 453.582 7.367 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 224582549 VZIDMTSQLUXWRR-BJKOFHAPSA-N 496.419 6.834 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)c(OC)c1 224798699 LIPZIPLISMJTAA-UIOOFZCWSA-N 485.613 5.078 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 224807473 IYUWMATXRKTJPI-QFIPXVFZSA-N 465.421 5.260 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224865423 GDMGFSIEXKKOAM-MHZLTWQESA-N 477.048 5.664 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 224928546 ODWHKRPBEUQJOL-UHFFFAOYSA-N 476.460 5.204 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1 224936008 ZCSISUFUBOZIHQ-AREMUKBSSA-N 452.639 5.331 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC2CCCCC2)cc1OCC 225029236 PPPNGSLJPJHFPR-AREMUKBSSA-N 494.676 5.673 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 225064743 DNFGYTFPNLPQRN-RUZDIDTESA-N 470.654 5.624 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(Cl)cc1 225067945 LGEZEWGVHQZPSE-DEOSSOPVSA-N 473.082 5.997 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 225152520 RPKODIUQZNRFGX-SFHVURJKSA-N 477.045 5.828 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc2ccccc12 225223313 YXDHUWMNZIXVNX-IBGZPJMESA-N 497.433 5.315 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 225283879 IPXJJNYXRUBZBP-JKSUJKDBSA-N 453.435 5.418 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 225345851 AEOSZCGQGCXXEC-KBPBESRZSA-N 473.803 5.660 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225553080 IDOXFESEQRWXTF-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225580871 OGSWLAAKBOCQOE-UHFFFAOYSA-N 454.998 6.481 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 225641264 MAFVHJWKJPBPFJ-BTYIYWSLSA-N 453.385 5.397 0 40 JKAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)ccc21 225707215 ZUNYQXYWXMRCLB-UHFFFAOYSA-N 482.671 5.913 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 225726602 KYLRQAHKUXMPSU-HXUWFJFHSA-N 495.461 5.724 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225729235 RDDPKCLFWWQDCB-NDEPHWFRSA-N 488.697 5.641 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 225739230 SEGCFUXFQXMXDA-JPYJTQIMSA-N 479.448 5.711 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 225742648 PZSYXYLFCZYXJK-MHZLTWQESA-N 492.660 5.471 0 40 JKAB Cc1cc(OCc2nc(NCCOc3ccc(Cl)cc3)ncc2C(=O)O)cc(C)c1Cl 257241502 HYGJNIGCVUELGV-UHFFFAOYSA-N 462.333 5.168 0 40 JKAB O=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCC[C@@H](Cc2cncc3ccccc23)CC1 257275596 NPZRIOPZQPZWMH-HXUWFJFHSA-N 464.009 5.210 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2cc(-c3ccc(C)cc3)n[nH]2)o1 257311121 UICAFBSPXDWWMW-DEOSSOPVSA-N 456.546 5.340 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@@H]4C)C1 257347592 LVRAKYNQYKVPIK-NCWRKBQNSA-N 458.683 6.365 0 40 JKAB COc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 260715151 MAHBNHOWUFEIMC-KRWDZBQOSA-N 474.074 5.173 0 40 JKAB C[C@H](CCC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@@]12C 263612142 XWHDRNFEELYSBY-NVNCQYCBSA-N 496.779 9.175 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 408553166 OKLWYHYQYJQODZ-UHFFFAOYSA-N 463.386 5.186 0 40 JKAB CC(C)COc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1Br 408599696 JHBHKSVAHIPMPW-OCKHKDLRSA-N 498.801 6.513 0 40 JKAB CC(C)COc1ccc(/C=C2/SC(=O)N(CCc3ccccc3)C2=O)cc1Br 408605865 YZPLZCHFSCIKGJ-DEDYPNTBSA-N 460.393 5.763 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)Nc1ccccc1 408644035 CPUOKRSRWQYDKT-UHFFFAOYSA-N 451.309 6.004 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408646709 WDCCTOOVWWNOPH-OAHLLOKOSA-N 485.765 5.886 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(F)cc2)c1C 408694724 MDVROCUQWMJVBD-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cccc(Cl)c3C)n2)c1 408699474 XCFJXDZOZIIKQK-UHFFFAOYSA-N 483.355 5.819 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc(N2CCCCC2)cc1 408702476 GUQVMZSEDYUISQ-UHFFFAOYSA-N 469.994 5.383 0 40 JKAB COc1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408703688 GHSOUHHSSVMYNG-DEOSSOPVSA-N 452.963 5.375 0 40 JKAB Cc1ccc(N(C)C(=S)Oc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1C 408735718 VQXMNBYEEIZCCA-UHFFFAOYSA-N 475.617 7.381 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3ccccc3Cl)sc2c1 408750470 NMVRWYWCUFXRBA-USEHDAJUSA-N 452.988 5.554 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3cccc(C)c3)N(C)C2=S)cc1 409032434 JLCYCCLAULOZFQ-ULJHMMPZSA-N 458.583 5.577 0 40 JKAB Cc1cccc(Oc2ccc(N3C(=O)[C@@H]4[C@@H](c5ccccc5)C=C[C@@H](c5ccccc5)[C@H]4C3=O)cc2)c1 409087455 UEHUETYGJIKILS-YXOGWZJSSA-N 485.583 7.030 0 40 JKAB COc1cc(/C=C2\Sc3ccccc3NC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409094392 DNEGGFIBPIGNSS-UUYOSTAYSA-N 458.366 6.666 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccncc2)cc1 409106039 MDZTYMMSOXKTHL-UHFFFAOYSA-N 484.412 5.929 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3ccccc3Cl)n(-c3ccc(C)cc3)c(=O)c2c1C 409131638 JZCFWHPGERJTQM-UHFFFAOYSA-N 484.046 6.011 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O 409158546 TYZZEYRWXGEYLZ-UDWIEESQSA-N 466.946 5.892 0 40 JKAB COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1OCc1ccc(Cl)cc1Cl 409271818 NMXPFUXKLCJNOH-UHFFFAOYSA-N 487.408 6.837 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2cccc(Cl)c2C)cc1 409272847 SVWJONIVHSQIEO-UHFFFAOYSA-N 464.921 5.069 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3cccc(OCCCn4cc(C)cn4)c3)C2)c1 585270599 GLLBVMSROGRJJI-HHHXNRCGSA-N 484.040 5.028 0 40 JKAB Cc1cnn(CCCOc2ccc(CN3CCC[C@@](O)(COc4cc(C)c(Cl)c(C)c4)C3)cc2)c1 585274614 XRWJRRBFPDNFEE-NDEPHWFRSA-N 498.067 5.337 0 40 JKAB CCCN1CCCCCCCN(C(=O)CC[C@@H]2CCCO2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583157 JLNQLZFAQXGCDU-YIOBJHAYSA-N 498.708 5.981 0 40 JKAB COc1cc(/C=C/C(=O)O)cc(I)c1OCc1c(Cl)cccc1Cl 1505840585 WNXHDIMRWRGQPP-AATRIKPKSA-N 479.097 5.283 0 40 JKAB CCC(=O)N1N=C(c2ccc(Br)cc2Br)C[C@@H]1c1ccc(OC)c(OC)c1 688052 DYMVGVPZCFQIAA-QGZVFWFLSA-N 496.199 5.317 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4Cl)c3n2)cc1 848657 CEGUNIVNURKIHF-UHFFFAOYSA-N 465.262 6.283 0 40 JKAB Cc1ccc(O)c(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)c1 865624 RRZBTBJBAGWWJI-CZUORRHYSA-N 450.848 5.463 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3cccc(Cl)c3)cc2c1 875001 KWBVUSGBFPTTKW-UHFFFAOYSA-N 492.000 5.618 0 40 JKAB Cc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCC2)c(C)c1 891188 QPGPZNRTGYAECD-UHFFFAOYSA-N 463.603 5.058 0 40 JKAB CCOC(=O)[C@H](CC)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 942671 JFKPWPGUDVTMOS-INIZCTEOSA-N 480.435 5.217 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1c2ccccc2Sc2ccccc21 1034732 NQDHPPLTJCBEEM-UHFFFAOYSA-N 482.590 6.449 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)c1C 1382319 AIWFXSAOJYYIMA-UHFFFAOYSA-N 456.873 5.964 0 40 JKAB COc1cc(-n2nc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)nc2C)c(Cl)cc1Cl 1397943 RRHYRDPWFSFCGV-UHFFFAOYSA-N 479.673 5.816 0 40 JKAB O=C(Nc1ccc(C2=NCCS2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCS3)cc2)cc1 1689505 KDTIDXFEDBTMMY-UHFFFAOYSA-N 486.622 5.178 0 40 JKAB CCCCCCc1cc2c(=O)c(-c3ccc(Cl)cc3)coc2cc1OC(=O)c1ccc(OC)cc1 1771682 NYYCUVCHRWOZAY-UHFFFAOYSA-N 490.983 7.464 0 40 JKAB biogenic Cc1cccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)c1 1904420 GTQKOEKJMRVKET-UHFFFAOYSA-N 476.623 5.582 0 40 JKAB CC(C)COC(=O)COc1ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc2c1 1913170 KKKUZDXAIZDJSD-UHFFFAOYSA-N 470.827 5.836 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)COc1ccc(-c2ccccc2)cc1 1916414 NBNDHRXPAWKZDJ-UHFFFAOYSA-N 475.541 6.415 0 40 JKAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)cc3C2=O)c1 2078025 CVQCCDOZWJMJAW-UHFFFAOYSA-N 489.527 5.811 0 40 JKAB CSc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 2137717 BQCDOFZXPRZBPU-FCYPAOMHSA-N 466.631 5.041 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)C2=NC(c3ccc(C)cc3)=C[C@@H](c3ccc(C)cc3)N12 2181144 GBWZSMGSHURRDF-VWLOTQADSA-N 450.542 5.454 0 40 JKAB COc1cc(NC(=O)c2cc3ccccc3cc2NS(=O)(=O)c2ccccc2)c2ncccc2c1 2293431 UAEULXQFHDLVMJ-UHFFFAOYSA-N 483.549 5.450 0 40 JKAB biogenic Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SCCc5ccccc5)nnc23)CCC4)c1 2316599 XLMOEZNVJJYDHN-UHFFFAOYSA-N 458.612 5.227 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c(C)c1 2593141 XMGFEMZKRXBUIZ-UHFFFAOYSA-N 475.461 5.578 0 40 JKAB COc1ccc(Cl)cc1-n1c(S[C@@H](C)C(=O)c2ccc(C)cc2)nnc1-c1cccc(Cl)c1 2629351 VKEVPLKCSCCRJL-INIZCTEOSA-N 498.435 6.922 0 40 JKAB O=C(c1ccccc1)[C@H](Sc1nnc(Cc2cccs2)n1CCc1ccccc1)c1ccccc1 2633078 FKGIXOGVGFPLOO-MUUNZHRXSA-N 495.673 6.889 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)C(=O)NCc3ccco3)nnc2-c2ccccc2Cl)cc1 2640724 WXBRBOLGMWWQDS-MRXNPFEDSA-N 482.993 5.376 0 40 JKAB COc1ccccc1NC(=O)CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2 2693275 OTOBPFJKOVNMLG-UHFFFAOYSA-N 473.529 5.719 0 40 JKAB CCc1ccccc1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccc(OC)cc1 2705686 BMGGLDPDXCNTGY-UHFFFAOYSA-N 492.622 5.709 0 40 JKAB O=S(=O)(Cc1ccc(Br)cc1)c1cn(Cc2ccccc2Cl)c2ccccc12 2722310 LSMMLQXTHGKEIQ-UHFFFAOYSA-N 474.807 6.079 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 2741569 IPEJASBGGPFXIO-UONOGXRCSA-N 498.472 6.789 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1nc(Nc2ccc(Br)cc2)sc1Cl 3192882 WUPNIKWWKGJFHJ-UHFFFAOYSA-N 464.193 5.789 0 40 JKAB CCCCCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)c2nc3ccccc3nc21 3197436 LFWSGPOLQQACJD-UHFFFAOYSA-N 499.365 5.559 0 40 JKAB CCN(CC)c1ccc(C(=O)NCCOC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 3203424 KTEVQLFUXHIDEH-UHFFFAOYSA-N 473.598 5.396 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](OC(=O)c2cccc(Oc3ccccc3)c2)c2ccccc2)c1 3290381 SOASIVLBODQFDS-HHHXNRCGSA-N 451.522 6.633 0 40 JKAB Cc1cc(C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c(C)n1C[C@H]1CCCO1 3302442 NUXKRHLPFJBSFR-QGZVFWFLSA-N 463.625 5.375 0 40 JKAB COCCNC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1c(Cl)cc(Cl)cc1Cl 3306541 AZIWJBLTYKQFLJ-UHFFFAOYSA-N 495.819 5.794 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)cc1Cl)c1ccc(Cl)s1 3328343 OCXRWQLUVLIYLU-UHFFFAOYSA-N 469.350 5.682 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 3643837 BKPSSWOYSGDLJG-QFIPXVFZSA-N 489.597 6.087 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(O)c2)N1Cc1ccccc1Cl 3656124 UUENQXVCLLQKSY-OAQYLSRUSA-N 452.293 5.551 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4Cl)cc3n2)cc1 4122954 HKTQMLSZYFWPRQ-UHFFFAOYSA-N 493.036 5.355 0 40 JKAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1cc(Cl)cc(Cl)c1 6141561 YSURTYMTCDQULV-GFCCVEGCSA-N 499.397 5.040 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 6177661 ZUISDYYMEKDLKQ-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Cc1cccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c2N)c1 6442318 VNNOMFRXMMEYEZ-UHFFFAOYSA-N 469.997 7.427 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 8438765 YYSYYYQVAGAAIC-UUYOSTAYSA-N 495.940 5.867 0 40 JKAB COc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(N)c(C(=O)Nc4ccccc4)sc3n2)cc1 8445817 DLMPOIQQVZQELM-UHFFFAOYSA-N 485.996 7.127 0 40 JKAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c2ccccc21)C(C)C 8589603 IBGMPSPVJMCUCY-UHFFFAOYSA-N 480.552 5.279 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)N[C@H](C)Cc4ccccc4)c23)CO1 8739331 ULCUURCMGDCVIK-OYLFLEFRSA-N 487.716 5.494 0 40 JKAB Clc1cc2nc(-c3cccnc3Cl)n(Cc3c(Cl)cccc3Cl)c2cc1Cl 8781677 YOFBVIIEMCLSQD-UHFFFAOYSA-N 457.575 7.414 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)c4cccs4)c2)N3)C1 8923141 KNADKDMXIVBJKL-FQEVSTJZSA-N 453.589 5.224 0 40 JKAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2cccc(C)c2)cc1 8994898 XCYXXMRBMYPJOX-HHHXNRCGSA-N 486.616 5.106 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)CC1 9063704 VWDAZUUDUNIJMA-UHFFFAOYSA-N 464.412 5.002 0 40 JKAB COc1ccc(NC(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)cc1OC 9101289 OTTFBBPSCNTJKW-UHFFFAOYSA-N 479.483 5.058 0 40 JKAB c1ccc(SCc2nc(NCc3ccc(-n4ccnc4)nc3)c3c4c(sc3n2)CCC4)cc1 9112222 WLMOUWVJYJZZDH-UHFFFAOYSA-N 470.627 5.665 0 40 JKAB CCc1nnc(CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2C(F)(F)F)o1 9117889 XJDYTLABGNRANJ-UHFFFAOYSA-N 465.888 5.844 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N[C@H](C)CCc2ccccc2)c2ccccc23)cc1C 9152499 YXEXCKIGEWOOID-HXUWFJFHSA-N 485.613 5.160 0 40 JKAB Clc1ccc2nc(N3N=C(c4ccccc4)C[C@@H]3c3ccco3)nc(-c3ccccc3)c2c1 9356930 LZZBBKJJMXSUTH-XMMPIXPASA-N 450.929 6.899 0 40 JKAB CSc1nnc(CNC(=O)c2ccccc2C(F)(F)F)n1-c1ccc(Cl)c(Cl)c1 9369024 NTUKCMFLGCYHKC-UHFFFAOYSA-N 461.296 5.245 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc(C(F)(F)F)nc2ccccc12 9377979 FPUVAKXYXWMEOC-UHFFFAOYSA-N 493.536 5.291 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c3ccccc3n2)o1 9428828 BJJMRAHTUUWYLI-UHFFFAOYSA-N 483.524 5.023 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c2ccccc2)cc1 9469244 SDWORJRTUTVJAJ-NTKDMRAZSA-N 489.620 5.810 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2c[nH]c3ccccc23)cc1 9493621 LRDRSDOXUQDGDT-UHFFFAOYSA-N 475.618 5.355 0 40 JKAB CCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)s1)C1CC1 9577921 WVWXQWWUOBUFHX-HNNXBMFYSA-N 498.678 5.046 0 40 JKAB COc1ccc(-c2nnc(Sc3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)o2)cc1 9588304 USSMVBSNSJEION-UHFFFAOYSA-N 461.930 6.058 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)cc1C 9713531 MSLNVJJXOMIGCK-UHFFFAOYSA-N 488.613 5.000 0 40 JKAB COCc1c(C(=O)OCc2csc(N(C(C)=O)c3ccccc3F)n2)oc2ccccc12 9730378 SROMMAAPVNEGBY-UHFFFAOYSA-N 454.479 5.216 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1ccc2c(c1)OCCCO2 9816383 DEXPSHOYPREIDI-UHFFFAOYSA-N 498.535 5.280 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nc3ncccc3o2)c1C 9846272 UOANZOIRNQPXEF-CMDGGOBGSA-N 454.313 6.166 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccccc2)cc1 9939502 PLWROIPPEITPGR-UHFFFAOYSA-N 469.566 5.484 0 40 JKAB C[C@H]1C[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1C(=O)C1CC1 10153264 RPELARFIRQCARX-BVZFJXPGSA-N 481.017 5.812 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 10358157 WUPLXORKVQWKDO-UHFFFAOYSA-N 454.567 5.387 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCCSCc1cccc(Cl)c1 10366538 HMNUVDNUUHYKSJ-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB COc1ccc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)c(Cl)c1Cl 10543771 JDGQNICNDAURNV-UHFFFAOYSA-N 470.349 5.199 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]32C(=O)Nc3ccccc32)cc1 11612242 RIHTWEUTBQXIRY-QPPBQGQZSA-N 460.331 5.106 0 40 JKAB CCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)CC2CCCCC2)cc1 11726290 MHGPSBXZVCRQAA-VWLOTQADSA-N 495.616 5.356 0 40 JKAB COc1ccc(CCn2c(-c3ccc(OC)c(Cl)c3)cs/c2=N\c2ccccc2)cc1 11914365 OGEZJCWGIXYPOX-RFBIWTDZSA-N 450.991 6.362 0 40 JKAB CCCCOc1ccc(C2=NN3[C@H](c4ccc(OCCCC)cc4)Oc4ccccc4[C@H]3C2)cc1 12193438 GXGOIZLEKGSAJS-DGPALRBDSA-N 470.613 7.287 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccnc1)N(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12 12475500 HFVBOMWBNCTXRQ-GDLZYMKVSA-N 480.612 5.324 0 40 JKAB COc1ccccc1-n1cc(-c2ccc(Cl)cc2Cl)nc1SCC(=O)c1ccccc1 12564964 SPEIMCSNXKFJJO-UHFFFAOYSA-N 469.393 6.830 0 40 JKAB COC(=O)[C@@H]1CN(Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)c2ccccc2O1 12577768 WGMBRYCUFCRBNL-QFIPXVFZSA-N 492.988 5.122 0 40 JKAB COCCNC(=O)c1c(Nc2ccccc2Cl)sc(C(=O)c2cc3ccccc3o2)c1N 12619241 PQTPWUAZSKABEH-UHFFFAOYSA-N 469.950 5.081 0 40 JKAB CCN(c1ccc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1)C(C)C 12643037 WTLOJTRMPOYKLV-UHFFFAOYSA-N 469.585 6.406 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)cc1C 12658397 HPQNKZJGPZTBSF-UHFFFAOYSA-N 494.016 5.629 0 40 JKAB CCOc1cc(-c2nnc(SCc3ccc(C(=O)OC)cc3)o2)cc(OCC)c1OCC 12797319 UGPCJZHOAPZIKK-UHFFFAOYSA-N 458.536 5.012 0 40 JKAB COc1ccc([C@H](CNC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)N2CCCC2)cc1 12870703 UZBJTGIJVASBQZ-QFIPXVFZSA-N 484.021 5.229 0 40 JKAB COc1cc(SC)ccc1C(=O)N(CC(=O)Nc1ccccc1Br)Cc1ccco1 13015139 IAIVJOXFQDVYST-UHFFFAOYSA-N 489.391 5.054 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)Nc1cc2oc3ccccc3c2cc1OC 13055632 LTOKLDFRQVJDJV-UHFFFAOYSA-N 479.964 5.456 0 40 JKAB Cc1cc(C)c(C)c(C(=O)CSc2nnc3n(Cc4ccccc4)c4ccccc4n23)c1C 13084029 RZSCFSAPBQANRO-UHFFFAOYSA-N 454.599 5.941 0 40 JKAB COc1cc(/C=C/C(=O)N(C)[C@H](C)c2nc3ccccc3s2)ccc1OCc1c(C)noc1C 13116034 PZESADUBMYVPIT-MLFXKNMZSA-N 477.586 5.722 0 40 JKAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(c1cccc(Cl)c1)c1nc2ccccc2s1 13146409 UVHYINYTNLQNSY-UHFFFAOYSA-N 498.029 5.713 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc12 13303533 WRXMJMOTYMFRRL-UHFFFAOYSA-N 492.648 5.943 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 13409230 ZKHVKSAMEUAGEN-PSIQEHJDSA-N 490.681 5.708 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4Cl)n12)CCCC3 13499877 CXYIQPNUMVBDJV-UHFFFAOYSA-N 458.012 5.164 0 40 JKAB COc1cccc(CN(Cc2ccco2)[C@H](c2cccc(C(F)(F)F)c2)c2nnnn2C(C)(C)C)c1 13561914 IQXUWABCYVAUKD-HSZRJFAPSA-N 499.537 5.840 0 40 JKAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 14022633 XBDMKDJRZYMLBZ-XMMPIXPASA-N 452.576 5.209 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1cccc(OC(C)C)c1 14275814 RKCVCXNVOPSQFJ-UHFFFAOYSA-N 487.629 5.766 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc2nn(-c3ccccc3)nc2c1 14278400 XQXDHTUHCAYLIK-UKTHLTGXSA-N 475.335 6.639 0 40 JKAB COc1ccc(Cn2c(-c3cc4ccccc4o3)cs/c2=N\c2ccccc2F)cc1OC 15913740 JAVQGSGJXOBDIP-SGEDCAFJSA-N 460.530 6.400 0 40 JKAB COc1ccc(C(=O)Oc2ccc([C@H]3N=C(O)c4c(sc5c4CCCC5)N3)cc2OC)cc1 15945357 VTLSCYIPDCRSOI-QFIPXVFZSA-N 464.543 5.292 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 16014930 LEEIRFDDJWRPGA-UHFFFAOYSA-N 476.758 5.031 0 40 JKAB Cc1cc(SCC(=O)N2N=C3/C(=C/c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)nc2c(C)cccc12 16044543 WBJYOIZPYCGELP-CEAUSMBCSA-N 497.620 6.953 0 40 JKAB COc1ccc(NC(=O)c2cc(Br)cc(Br)c2OC)cc1Br 16226632 NKCIIBNZFZXGPI-UHFFFAOYSA-N 493.977 5.244 0 40 JKAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nc2c(-c3ccc(C)cc3)csc2c1=O 16846784 CVSJTXHWQJTEPW-UHFFFAOYSA-N 467.591 5.632 0 40 JKAB Cc1ccc(N(C(=O)NC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 17041937 RHFWXOFUGJXKPR-UHFFFAOYSA-N 491.491 5.459 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2cccc(Cl)c2)N2CCN(C)CC2)c1C 19880274 UKHPKVCQCNDICS-HSZRJFAPSA-N 454.039 5.607 0 40 JKAB O=C(NCCSCc1ccccc1Cl)c1ccc(OCCSc2ccccc2)cc1 19932979 AGGDWCNMSXPTIX-UHFFFAOYSA-N 458.048 6.174 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(OCC)c(Cl)c3)sc2c1 20411575 VPNBOAVRXUIIEI-UHFFFAOYSA-N 492.022 5.432 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(C)cc3Cl)nc3ccsc3c2=O)cc1 20561933 JWGYPVZHPZBJPC-UHFFFAOYSA-N 470.019 5.507 0 40 JKAB COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)Cc3ccccc3)cc2s1 20895211 AATRRQJKUORPKI-UHFFFAOYSA-N 464.612 5.966 0 40 JKAB CCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Cl)c1OCc1ccc(F)cc1 22110966 VUPOCNLHDWTOPU-UHFFFAOYSA-N 485.972 5.517 0 40 JKAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Cl)c1OCc1ccccc1F 22111044 BFYMHDRHHFDGBJ-UHFFFAOYSA-N 471.945 5.126 0 40 JKAB COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(F)c1 22578293 WOQHKPVNWRKCRU-MTJSOVHGSA-N 466.896 5.160 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1 22579986 QVIPTAQECIYRNL-UHFFFAOYSA-N 468.003 6.142 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1ccc(C)cc1Cl 22716675 HNZLZEWPIQNLAV-UHFFFAOYSA-N 479.989 6.209 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2S[C@H]1CC(=O)N(Cc1ccco1)Cc1cccs1 24461557 FTBWFSUOOXWOCD-SFHVURJKSA-N 466.506 5.392 0 40 JKAB Cc1ccc(C(=O)[C@H](C)Sc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 26442026 UAIVRQNQEXZLFY-NRFANRHFSA-N 485.653 6.816 0 40 JKAB COc1cc(CN(C(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)c2ccccn2)cc(OC)c1OC 27579859 SDYCZZHTFNHZPE-KRWDZBQOSA-N 470.953 5.070 0 40 JKAB CC1=C[C@@H](CN(C)CCc2ccccn2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 30883502 VQBYVSDAOPFBGF-HWBMXIPRSA-N 462.613 5.842 0 40 JKAB biogenic,in-vitro Cc1cc(C)c(NC(=O)Cn2c(CN3CCC(C)CC3)nc3sc4c(c3c2=O)CCC4)c(Cl)c1 32747310 BRJKFVBSARHEJB-UHFFFAOYSA-N 499.080 5.088 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccc(Cl)cc3)o2)cc1Br 33594537 MVABHRLLZANLTF-UHFFFAOYSA-N 452.761 5.116 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 33655197 HYSXMFXFLJWGEJ-UHFFFAOYSA-N 493.818 6.984 0 40 JKAB CCOc1cc(C(=S)N2CCC(C)CC2)c(Br)cc1OCc1ccc(C)cc1 34827918 MOUFPSMMHFFYGF-UHFFFAOYSA-N 462.453 6.143 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CNc1ccccc1Oc1ncc(Cl)cc1Cl 40135365 FWDJMFKCWCIZCU-UHFFFAOYSA-N 493.778 5.309 0 40 JKAB Cc1cc(C)n2ncc(C(=O)C(c3nc4ccccc4s3)c3nc4ccccc4s3)c2n1 40150552 HBGCIDKJWHKRFK-UHFFFAOYSA-N 455.568 5.580 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)o2)cc1C 51317327 LOPBRZFVLOAYCH-UHFFFAOYSA-N 465.493 5.128 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12 59433419 FPXNLDSZEASPEI-ZQFKLAOWSA-N 458.355 5.410 0 40 JKAB CC(=O)c1ccc(N(S(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc3ccccc3c2)cc1 89292196 SYYOEULCODYDDT-UHFFFAOYSA-N 499.997 5.280 0 40 JKAB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1cccc(Cl)c1 89774563 FBKFIENJQDYODX-WSDLNYQXSA-N 465.318 5.148 0 40 JKAB Cc1nn(-c2ccccc2)c(O)c1C(c1ccc(Cl)cc1)c1c(C)nn(-c2ccccc2)c1O 100040407 VBLOCTJPDSKFSW-UHFFFAOYSA-N 470.960 5.920 0 40 JKAB O=C(/C=C/c1ccccc1Cl)Nc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccccc1)N2 100852337 MVDLMCVEKNBEBQ-TVXVBNPNSA-N 453.933 5.639 0 40 JKAB O=C(c1cccs1)[C@@H]1C(c2ccccc2OCc2ccccc2)=NO[C@@]12C(=O)Nc1ccccc12 102898398 BLCBUVGNPIGVHO-RBJSKKJNSA-N 480.545 5.408 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103031958 FHQORNPWKGNRHM-LGIRTZQISA-N 488.653 5.560 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(CCOc2ccccc2F)c2ccccc12 111673985 MMCYOOLPCCAQKJ-ULJHMMPZSA-N 471.557 5.464 0 40 JKAB CCCOc1ccc(NC(=O)C[C@H](C)CC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1 199423860 JXBHBGWFCABCOV-FQEVSTJZSA-N 471.601 6.597 0 40 JKAB COc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222663434 ISPMOVOHYADOCJ-HHHXNRCGSA-N 493.047 5.303 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 222686921 DPUXPFVHTMOHPQ-DEOSSOPVSA-N 491.503 6.556 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 222754126 ZSTGVCRSYVEKSD-OAQYLSRUSA-N 467.462 5.726 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222879260 WKFKQPAUVRRDCU-KRWDZBQOSA-N 489.374 5.245 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2c(Cl)cccc2Cl)c1 222887452 DUSDUVMKQSPTMW-HMAPJEAMSA-N 489.424 5.715 0 40 JKAB CC[C@@H](NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223065099 IDIHGQRBFYOJAE-HSZRJFAPSA-N 477.070 5.341 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223069119 OBPRGAVWTRVAEX-SFTDATJTSA-N 460.024 5.488 0 40 JKAB CC[C@H](NC(=O)[C@@H](CC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223117124 BAPMFSDLOXHFPU-FCHUYYIVSA-N 497.488 5.684 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c1 223202764 GCXNKPBULWTGHH-UHFFFAOYSA-N 471.022 5.504 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 223389455 FXDPZLMYZJGRQX-QHCPKHFHSA-N 459.030 5.530 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 223404769 MJSSWRWNNHPKEV-SANMLTNESA-N 495.088 5.658 0 40 JKAB COc1cccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 224017314 RYDDWNWWRJZWFL-KRWDZBQOSA-N 493.044 5.197 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224114689 SOHRKTNDNFHLHC-QHCPKHFHSA-N 459.055 5.439 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224159126 UAGGGWFSUMJTJC-MHZLTWQESA-N 488.697 5.783 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccc(Cl)cc1 224164391 YXHMKLVGJOSVIH-UHFFFAOYSA-N 457.957 6.447 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224204453 MERLIKDVLOTNSM-SFHVURJKSA-N 481.489 5.725 0 40 JKAB CC[C@H](C(=O)Nc1ccc2c(c1)oc1ccccc12)N(c1ccc(Cl)cc1)S(C)(=O)=O 224307304 SMNGXVXRJMTYDG-HXUWFJFHSA-N 456.951 5.423 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224314611 FSEHYVZDKOCYII-VWLOTQADSA-N 471.041 5.708 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)o1 224322856 LLWNABYBGKCNAQ-CLJLJLNGSA-N 483.593 5.922 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1cccc(C)c1 224385231 VOUBGVQQWHTWQH-UHFFFAOYSA-N 463.883 6.897 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224423700 TXPOHXWPYVBDBW-SANMLTNESA-N 460.593 5.231 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1COc1ccc(C(C)(C)C)cc1 224522162 MWGWBZQTIPYLSR-UHFFFAOYSA-N 455.957 7.007 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3OC)o2)c1 224589582 GYQQYHNTHYXAMT-LOSJGSFVSA-N 485.565 5.314 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)cc1 224694044 QNWCHQHEBLGNLE-HSZRJFAPSA-N 450.623 5.329 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 224771645 RQGGMMDOSJMKGO-HSZRJFAPSA-N 479.061 5.931 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 224836427 CNAOTYVVKVREAE-QFIPXVFZSA-N 499.866 5.914 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224876752 QRNZLDSLIPWKOV-LOSJGSFVSA-N 490.032 5.474 0 40 JKAB COc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224948148 WOVSWSJBQZDEDH-NRFANRHFSA-N 466.622 5.064 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224952284 MTUGOJYLTNGLNU-UHFFFAOYSA-N 487.275 7.042 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1Cl 224969307 NBTOMLWZKURJRM-DNQXCXABSA-N 461.974 6.181 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 224999178 ZJTXPZYKHMAOMD-RBUKOAKNSA-N 497.433 5.313 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1 225069075 BGCZEYWHNMYXQN-SANMLTNESA-N 466.691 6.042 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 225168526 RSQKPJMKUSKGCL-HXUWFJFHSA-N 462.565 5.224 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 225309331 JKHWWCSFLQLOGS-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 225310358 QKMYOOFUGDZHDG-QZTJIDSGSA-N 479.448 5.828 0 40 JKAB O=C(CCc1ccc(Cl)c(Cl)c1)Nc1ccccc1SCc1ccc(Cl)cc1 225335573 VUVPMJHKDJCHHU-UHFFFAOYSA-N 450.818 7.510 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 225507570 WFTXODGYEMTVSQ-NDEPHWFRSA-N 474.620 5.541 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1 225715567 SONPEQOUKYQFEQ-SBUREZEXSA-N 479.448 5.657 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225798736 ZYXZABFJDCIDLN-UHFFFAOYSA-N 479.410 5.527 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 226506994 JTTPUTXUAHPFKN-JIQLLMHVSA-N 480.389 5.291 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O 252516951 YJBVHJIKNLBFDX-HDPKCKTCSA-N 498.748 7.660 0 40 JKAB endogenous,in-man CC[C@H](C(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCCCC2)C1)c1ccccc1 257325072 WRHPDEDLNMLPBL-WNJJXGMVSA-N 480.624 5.410 0 40 JKAB CC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(C)c(C)c1)S(C)(=O)=O 260808028 DWJMJJQRUPWCGD-XZOQPEGZSA-N 472.651 5.047 0 40 JKAB COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1cccc(F)c1 408558479 RLWWISRDRDGUPW-HSZRJFAPSA-N 478.372 6.499 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408559302 ZCTICCHZWZMNEC-UHFFFAOYSA-N 479.791 6.593 0 40 JKAB O=C(COc1ccc(C2SCCS2)cc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 408569815 QEGIAMKVIADJSB-UHFFFAOYSA-N 465.684 6.651 0 40 JKAB Cc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)cc1Cl 408573000 BBUAFNYKFGHYCQ-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1cc(S(=O)(=O)Nc2c(Cl)cccc2Cl)ccc1NC(=O)c1ccc(Cl)cc1 408604267 HXFRURLDLXZUGR-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)NC(=S)N1 408604479 JTYPAVHEXGKTEB-FQEVSTJZSA-N 468.376 5.141 0 40 JKAB Clc1ccc(NCc2c(OCc3ccc(Br)cc3)ccc3ccccc23)c(Cl)c1 408609082 NUGCWZYCHOVOBW-UHFFFAOYSA-N 487.224 8.100 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)O)n[nH]2)c1 408634291 TXVUMODHSSECBC-UYRXBGFRSA-N 481.555 5.451 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc(Cl)cc1Cl 408645851 LRHRTCBMZIKVHY-UHFFFAOYSA-N 451.309 6.004 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Br)c1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408655626 LFJFLOQKGHAHRG-TUUBTQOTSA-N 499.191 5.547 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408683518 LNABEQOPBDJWFW-UPRAQXHNSA-N 479.791 5.625 0 40 JKAB COc1ccc(C(=O)C[C@H](c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408689195 XUAQZQVOONCKBG-HSZRJFAPSA-N 473.388 5.554 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(Cl)ccc3C)n2)cc1C 408694980 NGNCLGPVSJMOAZ-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12 408734790 DWIPRCGPGKUMTM-FPMFRTRJSA-N 481.901 6.104 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)ccc1OCc1ccc(F)cc1 408805938 CSZCUJAKCGLGKW-UHFFFAOYSA-N 493.580 5.883 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 409051201 AFIPRFFLTPGRNJ-UHFFFAOYSA-N 482.216 5.340 0 40 JKAB COc1c(Cl)cc(Br)cc1/C=C1\SC(=O)N(CCOc2ccc(F)cc2)C1=O 409057486 PDVFHXNCZCICND-SXGWCWSVSA-N 486.746 5.366 0 40 JKAB O=C1/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)NC(=S)N1C1CCCCC1 409079182 KHCAIAILBXOLNV-NDENLUEZSA-N 479.404 6.102 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1 409093523 AKFZSPYJFMXLNX-UHFFFAOYSA-N 468.932 6.004 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4Cl)C3=O)cn(CC(=O)N(CC)CC)c12 409138239 ZASYQIVAGBLOED-HMAPJEAMSA-N 496.032 5.966 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2CC)cc1 409161589 WDJXHRMEKASFQH-SFHVURJKSA-N 460.603 5.884 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1 409169349 XQUSETQARLTHNP-SFHVURJKSA-N 470.616 5.232 0 40 JKAB COc1cc(CNc2ccccc2Cl)cc(I)c1OCc1ccc(F)cc1 409179916 PVNTUOTYDSJXOR-UHFFFAOYSA-N 497.735 6.283 0 40 JKAB Fc1ccccc1COc1c(Br)cc(Br)cc1CNc1ccccc1Cl 409182354 KYHPAWSLXBAKRZ-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB O=C1S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1 409191541 YQVYLEYAQCNZKG-UDWIEESQSA-N 490.795 7.467 0 40 JKAB O=C1S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C(=O)N1Cc1cccc2ccccc12 409204138 BZNQMLNRHDJLPZ-CIAFOILYSA-N 491.931 6.451 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c2ccccc12 409217708 AEJRLGLMAWZIQM-KEBDBYFISA-N 470.909 5.316 0 40 JKAB COC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1Cl 409249795 OSLQEHLESJDUFI-UHFFFAOYSA-N 482.341 5.138 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@@H](c2cccc(Br)c2)N1c1ccccc1 409330102 IRNLWQIGAFTIKW-AREMUKBSSA-N 469.382 6.815 0 40 JKAB O=C(CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1)Nc1cccc(F)c1 409411943 NZGFLPNLCITKDL-UHFFFAOYSA-N 499.365 5.272 0 40 JKAB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@@]3(C)[C@@H](CC[C@@]12C)C(C)(C)[C@@H](O)C[C@H]3O)C(=O)O 514288257 YQXLCRFLNIXKQV-ZMLQRDLJSA-N 472.710 6.371 0 40 JKAB biogenic,in-vitro CCCc1ccc(OCCCc2nc(-c3ccc(Cl)cc3OC(C)C)ccc2C(=O)O)cc1 585265328 JMXAKDXUNXRLOD-UHFFFAOYSA-N 467.993 6.852 0 40 JKAB COC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCCn3cc(C)cn3)c2)CC1 585270671 HZLDAONLCCVAIU-UHFFFAOYSA-N 484.040 5.374 0 40 JKAB CCCN1CCCCCCN(C(=O)c2cccc(OC)n2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582083 KZJPWGZOOBYYSK-RSXGOPAZSA-N 493.648 5.349 0 40 JKAB COc1ccc(-c2cccc(C(=O)Nc3ccc(-c4csc(N5CCOCC5)n4)cc3)c2C)cc1 643587113 VMIJLTVWNRUHSX-UHFFFAOYSA-N 485.609 5.883 0 40 JKAB C[C@H]1Oc2ccccc2CCCCC2(CCN(Cc3cnc4ccccc4c3)CC2)CNC1=O 643589157 OTDHMNCGFDEWED-JOCHJYFZSA-N 457.618 5.127 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)cc1 786292 VTGAWEUCQCYEKD-UHFFFAOYSA-N 464.978 5.251 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 793192 GPYFQPDYAOYXCE-KSSFIOAISA-N 464.831 5.178 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)c2c1 878004 QIIZRXXRLZJYAY-UHFFFAOYSA-N 475.545 5.516 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 878794 ACZRJNJWPUODHI-UHFFFAOYSA-N 472.614 5.338 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 879800 JSKKIPYHVSEMFR-UHFFFAOYSA-N 491.588 5.474 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1 898699 ARSCJAMXORFGRR-UHFFFAOYSA-N 475.593 5.620 0 40 JKAB Cc1ccc([C@H](CC(=O)NCC[C@H](c2ccccc2)[C@@H]2CCOCC2(C)C)c2ccco2)cc1 1294084 IDEHHRZVIAGJIY-PVHODMMVSA-N 459.630 6.463 0 40 JKAB biogenic CCc1cc([C@@H](c2ccc(Cl)cc2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1298742 VHIOAGCNDDRPBA-XMMPIXPASA-N 468.066 5.943 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cc1cccs1 1331742 FAMABXSRXQWGTA-MHZLTWQESA-N 472.585 5.516 0 40 JKAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375334 ACPNYXFWXMXFAV-HHHXNRCGSA-N 496.615 5.235 0 40 JKAB O=S(=O)(c1ccccc1)[C@H]1C2c3ccccc3C(c3ccccc32)[C@]1(Cl)Br 1712203 WZFACOQZAJGHLM-QZNJRLLKSA-N 459.792 5.450 0 40 JKAB CC(C)CCOC(=O)c1cc(-c2cc(C(=O)OCCC(C)C)c3ccccc3n2)nc2ccccc12 1759249 HPQVLILXOOCUPU-UHFFFAOYSA-N 484.596 6.856 0 40 JKAB CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(Br)ccc4n3)o2)cc1 1790011 QXOMZRAYIBZPJH-UHFFFAOYSA-N 450.332 6.965 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/N=c3\cc(-c4ccc(OC)cc4)oc4ccc(C)cc34)cc2)cc1 1892340 HKMPCANAHBBITG-VEWQFJOQSA-N 491.543 6.877 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1cc(Cl)ccc1Cl 2056894 YLCOANJSLFHROO-UHFFFAOYSA-N 496.575 7.470 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccc(OCc2cccc(F)c2)cc1 2084278 PDTDEROFTVDFLV-MTJSOVHGSA-N 452.279 5.512 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COc4ccc(Br)cc4Cl)cc3)sc2c1 2135827 SCXFJFGTKRFNFP-UHFFFAOYSA-N 487.806 6.705 0 40 JKAB C[C@H](c1ccc(-c2ccccc2)c(F)c1)c1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1 2182985 SESMRUNMXQKRIK-CQSZACIVSA-N 468.479 6.830 0 40 JKAB Cc1ccc(-n2nc(C)c(=O)c(-c3ccccc3)c2NC(=O)c2ccc(Cl)cc2Cl)cc1 2201193 DENSKBJWPGOSPT-UHFFFAOYSA-N 464.352 6.075 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(Cl)cc3s2)c1 2227744 OMZWLGWPRWSXHK-JOCHJYFZSA-N 488.952 6.205 0 40 JKAB Cc1ccccc1-c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2n1 2233727 APYWKBHDADWHDN-HAHDFKILSA-N 495.995 5.180 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccco1 2369597 UISMEQLCPLBBPZ-UHFFFAOYSA-N 453.589 5.064 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccccc3F)sc2c1 2432720 KZJOYLSKYIHPTO-NRFANRHFSA-N 458.470 5.300 0 40 JKAB O=C1C[C@H](c2ccccc2OCc2ccccc2)c2cc(Br)c3ccccc3c2N1 2779923 KEUSDTSZTNJPBW-OAQYLSRUSA-N 458.355 6.655 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=N\c1ccc(C)cc1 2955460 STQQJENSFSXQRW-FVDSYPCUSA-N 463.921 5.084 0 40 JKAB CCCn1c(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nc2ccccc2c1=O 3331746 RLTFBLOCHUJTPY-RUZDIDTESA-N 453.567 6.004 0 40 JKAB Cc1noc(C)c1CSc1nc2ccc(Br)cc2c(=O)n1[C@@H](C)c1ccccc1 3425043 COIXWQUGLUJXKB-AWEZNQCLSA-N 470.392 5.665 0 40 JKAB CCc1cc2c(=O)n(CCC(C)C)c(SCc3csc(-c4ccc(C)cc4)n3)nc2s1 3431300 XEGHYIIFSVSAHK-UHFFFAOYSA-N 469.701 6.791 0 40 JKAB O=c1c2cc(Br)ccc2nc(SCc2nnc(-c3cccs3)o2)n1-c1ccccc1 3555275 OFDZAAQCHWQOPK-UHFFFAOYSA-N 497.399 5.552 0 40 JKAB COc1ccc(NC(=O)[C@H](c2ccccc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 3615382 MPUKPBAHBPAQRF-VWLOTQADSA-N 460.555 5.301 0 40 JKAB C[C@H](CCc1cn(Cc2ccccc2)c2ccccc12)NC(=O)c1ccc(Cl)cc1Cl 3765597 ZLDBENUWLFMZLI-GOSISDBHSA-N 451.397 6.748 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)/C=C/c1ccccc1 3864900 LULHSQHFOAPDAQ-HUQHTJPYSA-N 490.665 8.166 0 40 JKAB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cc(Cl)ccc2OC(F)F)n2c(nc3ccccc32)N1 4787221 QTWUDRVIBHIXIR-JOCHJYFZSA-N 487.934 6.456 0 40 JKAB CC(=O)O[C@H]1C[C@@H]2C(C)(C)O[C@H]3CC(=O)OC[C@@]32[C@H]2CC[C@]3(C)C(=CC[C@@H]3c3ccoc3)[C@]12C 5463720 PIMPQSZXVWOOQX-AAOBXQNXSA-N 468.590 5.178 0 40 JKAB Cc1cccc2cc([C@H](c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c12 6443943 HSCMKLYWIASWNB-XMMPIXPASA-N 460.626 5.074 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)Nc1ccccc1Cl 6474792 BFFWRJHRPHXPFB-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)c(OC)c1 6924564 DCKAGNVYICVXMC-UHFFFAOYSA-N 475.492 5.009 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3c(C)c(Cl)ccc23)cc1 8384447 DIZNZVUCTKJVSG-UHFFFAOYSA-N 464.974 6.744 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N(C1CCCCC1)C1CCCCC1 8445884 COOBNADEVAXGII-UHFFFAOYSA-N 464.031 5.888 0 40 JKAB CCN(C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)c1ccccc1 8590660 ACZIWICQPXHAHD-UHFFFAOYSA-N 466.990 5.322 0 40 JKAB O=C(N[C@@H](OC[C@@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc2ccccc12 8739637 VRSQERDXHFMAAL-WEYGHZABSA-N 469.840 5.547 0 40 JKAB biogenic Cc1ccccc1N1C[C@H](c2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)CC1=O 8828165 MFZFNMKIQKHQLV-GOSISDBHSA-N 450.369 6.220 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)c1 8831035 CYOQKXIDPZJBIY-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(I)cn2)c1Cl 8899737 TYJFRYAREUHBFD-UHFFFAOYSA-N 485.536 5.281 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 8901523 XVJYQNDVIHGHSZ-UHFFFAOYSA-N 492.019 5.590 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(C)n2C2CCCCC2)cc1 8983072 LHCJNLWXFHHZPN-UHFFFAOYSA-N 479.606 5.083 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)C1CCN(Cc2c(F)cccc2Cl)CC1 9063713 CTQIWSRKYWXLKF-UHFFFAOYSA-N 460.174 5.746 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccc2c(Cl)cccc12 9064757 CQMHWTUXFGXHNC-UHFFFAOYSA-N 458.414 6.264 0 40 JKAB Cc1c([C@H]2c3ccccc3C(=O)N2CC(=O)N[C@@H](C)CCc2ccccc2)c2ccccc2n1C 9096569 CYIFCJPTLVGNOB-AFJIDDCJSA-N 465.597 5.169 0 40 JKAB Cc1ccccc1CSc1nc(-c2ccccc2Cl)nc2c1Cc1c(CO)cnc(C)c1O2 9116452 KFCGRQBNPKEKIL-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB CSc1nc(NCc2ccccn2)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 9307115 SZAWDVWVOAVSMB-UHFFFAOYSA-N 479.675 6.018 0 40 JKAB Cn1c(NC(=O)c2ccc(Cl)cc2Cl)c(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc21 9327918 NVKQZWWEEPITQS-UHFFFAOYSA-N 491.296 6.783 0 40 JKAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(Br)s3)=NN12 9347650 NAYFVVLWFNGACI-HNNXBMFYSA-N 497.256 5.239 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1NC(=O)c1ccco1 9442369 TYLNCPMJMSIXEV-UHFFFAOYSA-N 455.518 5.078 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc5ccccc5c4s3)cc2)CC1 9445208 YVDPVINGUSELIE-UHFFFAOYSA-N 465.600 5.122 0 40 JKAB COc1ccc([C@H]2CCCCCN2C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 9463720 QBLAGAGICNAUTN-XMMPIXPASA-N 499.449 5.454 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2)n1-c1ccccc1 9526152 SMCRMVGFJQIXOR-KRWDZBQOSA-N 495.004 5.800 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1F 9570892 LSNDWAOGQQOLQH-UHFFFAOYSA-N 470.932 5.521 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2-c2ccccc2)c1C 9611621 SHGPWGWRJMJMAI-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB CCn1c(SCC(=O)OCc2csc(Nc3ccc(C)cc3)n2)nnc1-c1cccs1 9635556 WIYBDYZRQPMHRI-UHFFFAOYSA-N 471.633 5.371 0 40 JKAB CCC(=O)Nc1ccc(-c2csc(NC(=O)c3cccnc3Sc3ccccc3)n2)cc1 9670165 HETCETVARCNWNW-UHFFFAOYSA-N 460.584 5.957 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2cccc(O)c2)cc1 9679204 BPXHHYFCSGWWRS-HSZRJFAPSA-N 460.331 5.603 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)c2ccc3c(c2)OCCO3)c1C(=O)N1CCCCC1 9712589 OPGDQKJAAPOMJO-UHFFFAOYSA-N 462.571 5.373 0 40 JKAB COc1cc2nc(SCc3ccc(Cl)cc3)n3nc(-c4ccccc4)nc3c2cc1OC 9838589 FCQAODCEFGSKRD-UHFFFAOYSA-N 462.962 5.907 0 40 JKAB Cc1cccc(N2CCN(C(=O)/C(=C\c3ccc(Cl)cc3Cl)n3ccccc3=O)CC2)c1C 9850180 BXFVAXWXFMIHQP-LFVJCYFKSA-N 482.411 5.119 0 40 JKAB CC[C@H](c1nnc(SCC(=O)c2ccc3c(c2)-c2ccccc2C3)n1Cc1ccccc1)N(C)C 9988494 FNXBXEOGHZEGBJ-AREMUKBSSA-N 482.653 5.885 0 40 JKAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 10000629 XZSJKXLRJBDVBH-WTDSWWLTSA-N 491.352 5.175 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 10035200 SHSRJEBIBUCZKX-UHFFFAOYSA-N 461.587 5.620 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1cccc(Cl)c1Cl 10316905 CQHXGQRTJIOAGM-UHFFFAOYSA-N 474.344 5.562 0 40 JKAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O 10363250 NFKYBVOVGLZVGI-INIZCTEOSA-N 493.412 5.887 0 40 JKAB Cc1ccc(C)c(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)c1 10367217 PFLBHEWFCIAZQK-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2cc(-c3ccccc3)nc3ccccc23)cs1 11078300 AKHACOBBYGECRB-UHFFFAOYSA-N 479.561 6.400 0 40 JKAB Brc1ccccc1CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1 12377111 BREFFWZYHXMUGU-OAQYLSRUSA-N 480.387 5.835 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(Cl)c2)c1C 12413670 GLLMVZDAXRLGOK-UHFFFAOYSA-N 477.369 6.045 0 40 JKAB CCn1c2ccccc2c2cc(C=C(c3nc4ccccc4s3)c3nc4ccccc4s3)ccc21 12524467 CLPSGIGENMXQMB-UHFFFAOYSA-N 487.653 8.623 0 40 JKAB Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 12542914 DMPPYODUHCVRBX-UIOOFZCWSA-N 468.601 5.116 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)cc1Cl 12619677 CQGXCHGRCNSMCG-UHFFFAOYSA-N 453.966 5.617 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCCc4ccncc4)nnc23)cc1 12634622 VURPOHUBRDNFDB-GOSISDBHSA-N 455.587 5.277 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)Nc3ccccc3F)cc2c1 12707174 ZKFPBFQMJLRTSE-UHFFFAOYSA-N 463.940 6.117 0 40 JKAB Cc1nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1 12834088 PUTFJJOZWQYLEP-UHFFFAOYSA-N 494.982 6.718 0 40 JKAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccc(OCc2ccccc2)cc1)c1ccccc1 12871996 YPZJRCBNUKQBGA-UHFFFAOYSA-N 490.559 5.766 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OC(=O)c5ccccc5)cc34)oc12 12892586 QWAVYKCBJQBBFU-UHFFFAOYSA-N 488.495 7.101 0 40 JKAB biogenic COc1ccc(NC(=O)c2ccc(NC(=O)CN[C@H](C)c3cccc4ccccc34)cc2)cc1 12920907 FRIMNRYVUCTVRA-LJQANCHMSA-N 453.542 5.390 0 40 JKAB COc1cc2ccnc([C@@H](OC(=O)c3ccccc3)c3ccc(OC)c(OC)c3OC)c2cc1OC 12953092 XEEHTFAGYISFAM-VWLOTQADSA-N 489.524 5.224 0 40 JKAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc([C@H]2COc3ccccc3O2)o1 12987800 BSQJVYQHDXYWCG-OAQYLSRUSA-N 497.960 5.246 0 40 JKAB COC(=O)c1occc1CSc1nnc(-c2ccc(OC)c(OC)c2)n1C1CCCCC1 13005937 KODUEWJSUNJWLO-UHFFFAOYSA-N 457.552 5.139 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 13015559 AUNKHEZRYAKHSE-HNSVSWJLSA-N 470.056 5.221 0 40 JKAB CCc1nnc(NC(=O)CSc2nc(CCc3ccccc3)nc3sc4c(c23)CCCC4)s1 13027828 JORZFJNHOSKZBJ-UHFFFAOYSA-N 495.699 5.500 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccc2c(c1)OCCO2 13141032 QCYFSNORDLSKRU-UHFFFAOYSA-N 455.605 5.182 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)NCCOc3ccccc3F)c12 13148671 MWGHCEXGZNFULA-UHFFFAOYSA-N 466.516 5.344 0 40 JKAB CCCN(C(=O)c1ccc(OC)c(OC)c1)c1nc(-c2ccc(Cl)cc2Cl)cs1 13149682 UWYJQQXYCSHAGM-UHFFFAOYSA-N 451.375 6.191 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1cc(Cl)ccc1Cl 13425244 DDJSMZSSCKGSIB-UHFFFAOYSA-N 458.292 6.200 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1 13497719 XBZQVNFRQHRAPU-RUZDIDTESA-N 483.033 5.786 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13498156 ZSCPBRDRRGFGLP-SANMLTNESA-N 480.605 5.267 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C(C)=O)cc2)c1 13502264 FEUNYELFFIZBNJ-MHZLTWQESA-N 485.584 5.130 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1OCc1ccccc1)c1ccccc1 13684731 UDNLSMRRHYFZBO-OAQYLSRUSA-N 450.538 6.009 0 40 JKAB C[C@H](Oc1cccc2ccccc12)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13709278 MJAHADFNZPSEDH-QHCPKHFHSA-N 450.582 5.541 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@H]2C(=O)N1c1cccc2ccccc12 13757387 ALJAPPMJNKOOQK-DSNGMDLFSA-N 454.913 5.544 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C\c1ccccc1OCc1ccc(I)cc1 13924935 GBJHXGPEEWHWHJ-ZHZULCJRSA-N 481.289 5.215 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1 14269896 ZDLXCQIIAOFCJN-UHFFFAOYSA-N 457.555 5.683 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCCC[C@H]2C)cc1 14271912 DHHHYQGHDXCCRF-CYBMUJFWSA-N 452.407 5.508 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(C)nc3ccc(C)cc23)cc1 14361491 KQNSLQBVVWCDIA-NDEPHWFRSA-N 493.563 5.395 0 40 JKAB COC(=O)c1cccc(Nc2c(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nc3ncccn23)c1 15414481 ZXFNXFUWDCWCIS-UHFFFAOYSA-N 472.589 6.227 0 40 JKAB O=C(Nc1cccnc1)c1nc(SCc2ccccc2)ncc1Sc1ccc(Cl)cc1 15835361 ZOBBLVLCOSZKHP-UHFFFAOYSA-N 465.003 6.221 0 40 JKAB COc1ccccc1Cn1c(-c2ccc(OC(F)F)cc2)cs/c1=N\c1ccccc1C 15980215 GDOGCURKUHQPQO-FVDSYPCUSA-N 452.526 6.416 0 40 JKAB COc1cc2ccccc2cc1C(=O)O[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1 16035780 DFJNBTNNGMGVBF-RUZDIDTESA-N 459.929 6.347 0 40 JKAB O=C(N[C@H](OC[C@@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1ccc(Br)cc1 16041444 VOUZVBHUPLKNBV-QILLFSRXSA-N 498.676 5.156 0 40 JKAB biogenic COc1cc(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)ccc1NC(=O)c1ccco1 16313077 ALNJSXBCBMNVQH-FMIVXFBMSA-N 476.916 6.414 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3)nc2c1 16348432 HYJZBZNVYZGQSA-SDNWHVSQSA-N 468.940 7.677 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@@H](c2ccc(OC)cc2)c2nccn2C)cc1 16476463 NSZYZVJNYQTGKW-LJAQVGFWSA-N 494.595 5.424 0 40 JKAB Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OCCC(C)C)c2)nc1 16741276 GYPGZCSBFMHYIY-VWLOTQADSA-N 454.526 5.671 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(C)cc3C)CC2=O)cc1 16902797 BQDBECBLIMCRBX-NOZRDPDXSA-N 483.612 5.176 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1cccc(Br)c1 17083459 ZNIVTMROJWZGAX-QHCPKHFHSA-N 470.750 5.110 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(Cl)cc2)Cc2cccc(C)c2)cc1 20012586 VHYPLOWXGIFLEG-HXUWFJFHSA-N 471.022 5.025 0 40 JKAB CSc1ccc([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 20024666 OYUZLFDEOMCSFM-FQEVSTJZSA-N 494.682 5.360 0 40 JKAB O=C(O)COc1ccc(NC(=O)c2ccccc2Br)cc1-c1nc2ccccc2s1 20158029 KHFSIXUGKRENOW-UHFFFAOYSA-N 483.343 5.442 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)N3CCCCCC3)cc2c1 20448327 ZBHXWFAIZVXKPZ-UHFFFAOYSA-N 472.632 5.060 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c2ccccc2)cc1 20453245 AXSRWYFKHUPMJI-VWLOTQADSA-N 483.033 5.342 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 20458295 WDASRHLQQHPHPQ-VWLOTQADSA-N 458.602 6.649 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)c2)cc1 20487165 FOMJIKAZAQIESU-UHFFFAOYSA-N 498.022 7.700 0 40 JKAB O=c1[nH]c2ccccc2c(O)c1C(c1ccc(Cl)c(Cl)c1)c1c(O)c2ccccc2[nH]c1=O 21123087 ISJSMHOGZWTFJR-UHFFFAOYSA-N 479.319 5.268 0 40 JKAB CC(C)OC(=O)c1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)cc1 21123733 MRBRXGUUGKPKML-WYMLVPIESA-N 454.320 5.926 0 40 JKAB CCOc1cc(CNn2c(CC)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1Cl 22110398 PXSKVYQDBHBHQR-UHFFFAOYSA-N 453.395 5.531 0 40 JKAB CC(C)C[C@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 22428365 RBMHQSGSTLTXHE-QHCPKHFHSA-N 471.022 5.439 0 40 JKAB COc1ccc(Cl)cc1NC(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 22505033 RCSLZINZROHZMO-UHFFFAOYSA-N 471.966 5.134 0 40 JKAB Cc1ccc(-c2nn(-c3nc(-c4ccccc4)cs3)c(-c3ccc(C)c(C)c3)c2Cl)cc1C 22706211 PLAHQISTXDBCSO-UHFFFAOYSA-N 470.041 8.217 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(NC(=O)c2ccccc2SCc2cccs2)c1 25613576 PFRRPJSBAAZQCR-UHFFFAOYSA-N 459.596 6.937 0 40 JKAB O=C(Nc1cc(Cl)ccc1OCC(F)(F)F)c1ccccc1I 26495485 UQXWCZHMDRFXPQ-UHFFFAOYSA-N 455.601 5.138 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1c(-c2ccccc2)nc2c(Br)cc(Br)cn12 26963092 YGGTUSHOBYARTR-VAWYXSNFSA-N 497.190 6.178 0 40 JKAB S=c1n(CN2CCCCC2)nc(-c2ccc(OCc3ccccc3)cc2)n1-c1ccccc1 27517393 FEBIMFDTXXTIMW-UHFFFAOYSA-N 456.615 6.093 0 40 JKAB COc1ccc(-c2cn3c(C(=S)NCc4ccccc4)c(-c4ccccc4)c4c3n2CCCC4)cc1 27526133 JXMKNHLTAIBIBL-UHFFFAOYSA-N 491.660 6.885 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccc(Cl)cc1 28208727 DRGHCRGEWSVOTG-UHFFFAOYSA-N 454.979 5.053 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)CSc4ccc(Cl)cc4)ccc3o2)cc1C 32116780 COCLMBCJLKZXAQ-UHFFFAOYSA-N 482.030 6.370 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2cc(-c3ccccc3)sc2c1=O 33278164 XSNOIWULNLLSHZ-UHFFFAOYSA-N 486.018 5.538 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCCOc2ccccc2C)c(OCC)c1 33445452 SWRJLACEBUEVFZ-RUZDIDTESA-N 494.613 5.619 0 40 JKAB O=C(COc1c(Br)cc(C(=O)O)cc1Br)Nc1ccc(Cl)c(Cl)c1 35107893 FJCSHOUDUGLZBA-UHFFFAOYSA-N 497.954 5.234 0 40 JKAB CC(C)Oc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 36352177 KJAOXEXEPVKHLZ-NOZRDPDXSA-N 481.365 6.618 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 38752289 AWYQMIOKJQCDKN-UHFFFAOYSA-N 469.777 5.378 0 40 JKAB CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)c1ccc(SCc2cn3ccccc3n2)cc1 40135662 IXCSJQHZRDPEJA-UHFFFAOYSA-N 499.615 5.861 0 40 JKAB COc1ccc(C(=O)Nc2nc(C)cs2)cc1NC(=O)Cc1c(Cl)cccc1Cl 40150654 RPXUTQILCIXFHM-UHFFFAOYSA-N 450.347 5.200 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CSc3nnc(CN4CCCC4)n3-c3ccccc3)c2)cs1 40161877 KKUZRIVFZXKACP-UHFFFAOYSA-N 490.658 5.026 0 40 JKAB O=C(CSc1nccn2nc(-c3cccc4ccccc34)cc12)Nc1cccc(C(F)(F)F)c1 46005285 PYUVELNQHJUBFN-UHFFFAOYSA-N 478.499 6.299 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641496 YKQXRXGLKIDTDP-RUZDIDTESA-N 490.677 5.852 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12 59501316 LJGKLAVMTFDWHR-FLLYCIPJSA-N 489.615 6.409 0 40 JKAB O=C(NC1CCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CC1)c1cccnc1 62588325 YNWIUQSQYTTYIR-UHFFFAOYSA-N 492.608 5.214 0 40 JKAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N2CCCc3cc(OC(F)F)ccc32)CC1 62626425 XBLTXEWYYQNBHL-UHFFFAOYSA-N 482.449 5.138 0 40 JKAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N4CCC(Cc5ccccc5)CC4)ccn3n2)cc1 67262321 OKBFDSITBBIHQJ-UHFFFAOYSA-N 482.628 5.158 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1 67689784 DHBPBGVSIMJJNP-UHFFFAOYSA-N 475.517 5.256 0 40 JKAB O=c1c2sccc2nc(SCCOc2ccc(F)cc2)n1-c1ccc(Br)cc1 71327536 CSDSMJMCSDNALK-UHFFFAOYSA-N 477.380 5.520 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccsc1)CC(=O)O3 79191640 XRHQUVWGGSCSKX-QQZAIKGPSA-N 454.544 5.377 0 40 JKAB Cc1cccc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3cccc(Br)c3)C2)c1 89669267 ZQNIAQSALLLWFT-JOCHJYFZSA-N 453.767 6.402 0 40 JKAB c1ccc(C(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 95871269 IPOBVSHPVYWJQC-UHFFFAOYSA-N 486.658 9.056 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 100743531 XFGCWXJSPYRAAG-BPNXMZMVSA-N 484.765 7.808 0 40 JKAB CSc1ccccc1NC(=O)COC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccc(C)c(C)c1)(C3)C2 101920840 SFSOUQBGJMGHFJ-QHSPCKSISA-N 463.643 6.045 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(Cl)c(C(F)(F)F)c1 102224065 ZSDQUIOMBQNCIG-SKLAPFLYSA-N 450.726 6.421 0 40 JKAB COc1cc([C@@H]2Nc3cc(C)c(C)cc3N=C3CC(C)(C)CC(O)=C32)cc(OC)c1OC(C)=O 102522120 WIAASDQOOJTVGE-VWLOTQADSA-N 464.562 6.117 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103031916 OTIGFLZOVOYDKJ-IWLLQYOYSA-N 481.445 5.278 0 40 JKAB Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccccc3)c2cc(=O)n1CCc1c[nH]c2ccccc12 103408938 YRDCKDPCZCEBSQ-UHFFFAOYSA-N 474.564 5.035 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 106681151 MTFXUIMEYMUDAX-IWIPYMOSSA-N 463.530 6.040 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1OC(F)F 106715772 JCTWLKCTXQZFEJ-MFOYZWKCSA-N 474.312 6.230 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(Br)c2)ccc1Cl 108102449 WPXZVTFFOABDJP-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)c1 138810474 CWXNFIBUDTVVCW-UHFFFAOYSA-N 482.989 5.700 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(C)[C@H](O)C[C@H]1C 169748423 BEGONBGYCMTFIR-AUSCIXAFSA-N 458.727 5.966 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)cc2)c1 206592344 LISGBRXJEWUAAK-UHFFFAOYSA-N 467.641 5.267 0 40 JKAB O=C(N[C@H]1CCCc2ccccc21)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 216231274 NKGSFIDWNORYET-LBNVMWSVSA-N 456.611 5.311 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 216397589 GJWURSWFSNBXKD-FQEVSTJZSA-N 479.385 5.590 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)(C)C)cc1 222479011 NEMRJYWKUVAVEQ-CPJSRVTESA-N 468.638 5.094 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 222739866 ARIYVMCKPDWCNR-QHCPKHFHSA-N 487.427 5.857 0 40 JKAB O=C(NCc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223063022 PSBQDSKKOAWESE-GDLZYMKVSA-N 497.038 5.839 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc3ccccc3c2)cc1OC 223213418 ZMBGVVIQDNZOAE-JWGURIENSA-N 458.539 5.328 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 223314893 GSMRJNVNPKBPSS-SFHVURJKSA-N 465.421 5.323 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 223406462 UAWLBZIMCDNRCF-ABYGYWHVSA-N 470.657 5.709 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)cc1 223421163 NZGQZIVKOMNWKU-QFIPXVFZSA-N 464.631 5.377 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 223761790 JCWNZQUEMWEEQW-HSZRJFAPSA-N 478.658 6.028 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc(Cl)cc1Cl 223875641 KJFPDHRQGLKRCV-UHFFFAOYSA-N 463.342 5.298 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC1CCCC1 223940193 BGQLEKZCFOZXIX-KRWDZBQOSA-N 463.405 5.157 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 224058400 CRTNVMYAHWELAS-NDEPHWFRSA-N 456.630 5.321 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 224062927 NEJUDPJHUBXMJP-UHFFFAOYSA-N 488.540 5.944 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 224154646 DGAKHAOLRBESPW-NDEPHWFRSA-N 456.630 5.321 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 224285024 KYPQHRDTAQJNNT-VWLOTQADSA-N 499.438 5.539 0 40 JKAB COc1cc(NC(=O)c2ccc(OC)c(COc3ccc4ccccc4c3)c2)c(OC)cc1Cl 224319494 JLMSTZCBACFCJW-UHFFFAOYSA-N 477.944 6.350 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224376968 ZRNRELHDNDLXTQ-RRPNLBNLSA-N 468.626 6.181 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 224385757 CMKDFUJLZNNFCK-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 224395452 JNUOMATZOIMVBU-HXUWFJFHSA-N 453.435 5.170 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1Cc1cccnc1 224422651 QIFGOPUVBFRUBO-JWQCQUIFSA-N 457.578 5.259 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Br)s2)N1c1ccc(Cl)cc1 224453946 IPDDRBJMGBGZKZ-SJORKVTESA-N 450.814 5.736 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224479078 IGUMLMJDRIAURP-DNQXCXABSA-N 480.420 7.134 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 224618136 KTNVINFGTDWUGF-XZOQPEGZSA-N 482.392 6.531 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 224668025 CZLJCPKXZGNJKM-QFIPXVFZSA-N 481.489 5.806 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cc(C)n(C4CC4)c3C)cc2)cc1 224697552 YVKWYRDXUKPWSE-VMPREFPWSA-N 494.664 7.113 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(OC)cc1 224727287 XBVVMHVCVZROOO-DEOSSOPVSA-N 475.029 5.087 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 224762496 WBRWLKSVXMSDJY-AREMUKBSSA-N 463.021 5.437 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 224903181 FDJWXODPBIDXPR-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 224951637 KHOUYVPHYHICCT-AREMUKBSSA-N 496.623 5.363 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224959040 MDWWBQWHIIQDLK-NDEPHWFRSA-N 488.603 5.076 0 40 JKAB Cc1cc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 224996616 SFGUSQWFTHHUNG-NRFANRHFSA-N 471.041 5.244 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)ccc1NC(=O)C(C)(C)C 225093903 MCHYBGWSYXVQCJ-DNQXCXABSA-N 491.661 5.634 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)c1 225151944 JSJXRNAJQHBBRT-NRFANRHFSA-N 470.654 5.542 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=S)N[C@H](CC(=O)O)c1ccc(Cl)cc1Cl 225224210 FJPXYRJLYXAICV-OAHLLOKOSA-N 476.223 5.875 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225401845 SLCCEGHXAGUHNG-SFTDATJTSA-N 452.639 5.257 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3cccc(Cl)c3)no2)n1Cc1ccc(F)cc1 225531968 SCOYZVHPGDCAIN-UHFFFAOYSA-N 478.936 5.580 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 225546490 QRRURFBIKNPUQX-SANMLTNESA-N 472.629 5.057 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C(C)C)c1C 225547235 BDYUASKTLZLLNV-KAYWLYCHSA-N 489.689 5.645 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCCC2)c1)Nc1ccccc1F 225621606 ZTURVOJKDDRNSV-FTJBHMTQSA-N 491.636 5.529 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 225642380 HAOULCLZPVTNHL-MGPUTAFESA-N 469.384 5.233 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 225724616 LVPADTUSYILKFD-VGSWGCGISA-N 481.489 5.949 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 226506999 JTTPUTXUAHPFKN-QYOFDKIESA-N 480.389 5.291 0 40 JKAB O=C(Cc1ccc(F)cc1)OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 229780339 MCHIGPVDIFZMFE-LFKOTVRXSA-N 482.555 5.735 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1 257204027 ASTAYUYEYXACPG-MUUNZHRXSA-N 477.988 5.436 0 40 JKAB CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(CC(C)C)n1 257238245 HKCOYGXEVYKVCH-UHFFFAOYSA-N 452.551 5.767 0 40 JKAB O=C1CCCN1Cc1cccc(C(=O)N2CCC[C@@H](c3cccc(Oc4cccc(F)c4)n3)C2)c1 257259983 LAWYEVMWTGBRPF-JOCHJYFZSA-N 473.548 5.155 0 40 JKAB COc1ccccc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)CC1 257269939 MSBDEVGCURIMSV-UHFFFAOYSA-N 485.024 5.053 0 40 JKAB C[C@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)ccc2O1 257275514 NPRUDDPTXKSDAY-MHZLTWQESA-N 481.951 5.185 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(C(F)(F)F)c3)N2)cc1 257291387 QGSKRQRFXPPGHH-VJTSUQJLSA-N 498.593 6.606 0 40 JKAB Cc1nc2ccc(C(=O)N3CCC[C@@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)cc2nc1C 257328469 XFTINVRXFSZYTO-OAQYLSRUSA-N 490.529 6.347 0 40 JKAB Cc1cccc(NC(=O)COc2cccc([C@H]3SCC(=O)N3c3ccc(Cl)cc3)c2)c1 408553537 AFMSWAMZLYCHFL-XMMPIXPASA-N 452.963 5.445 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1Oc1ccccc1 408594521 SPQZYUKSHIZEDY-UHFFFAOYSA-N 482.577 5.580 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(C)C)C2=O)cc1Cl 408599219 GAONSFSCXALSCY-KEBDBYFISA-N 458.967 5.358 0 40 JKAB CC(C)Oc1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 408610501 RLODXWBIHYPBEI-MHZLTWQESA-N 460.599 5.543 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)O)n[nH]1 408633640 OHRUWQQSZBWTLY-ODLFYWEKSA-N 488.352 6.265 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408636731 ULPFCNVBYBINPK-UHFFFAOYSA-N 452.429 5.206 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)C(=O)[C@H]2C1 408685074 QBBHYKBKCFSPPP-ZCYQVOJMSA-N 466.537 5.885 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2cccc(C)c2)cc1 408694513 JVSHAINERDCCRP-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cccc(Cl)c3C)n2)c1C 408699985 YAXZPTVKPZTLLC-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3C)ccc21 408700777 LRXOVZJTZXSQMR-UHFFFAOYSA-N 461.587 5.160 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704957 WEAWLGFGCXLQFO-XMMPIXPASA-N 471.409 5.698 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)c1 408749123 DPUXBTIPYQYWBL-QZTJIDSGSA-N 465.600 5.015 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3cccc(F)c3)c(Br)c2)C(=O)N1c1ccccc1 408807334 BUWPGFCHLOOJJM-BKUYFWCQSA-N 484.346 6.408 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)c(C)c1 408907464 ORQKRTCBOGIKLD-LFYBBSHMSA-N 475.397 6.063 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409017181 LCNTZDZKFZPULZ-DJKKODMXSA-N 452.359 6.026 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(C)c2)cc1 409103906 HPBPKITXOTZZGO-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB O=C(NCCSc1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409167043 IBYIHJLYBDSFBG-BUFOOBCNSA-N 454.639 6.505 0 40 JKAB CCOc1cc(CNc2ccc(F)cc2)cc(I)c1OCc1ccccc1 409204070 AEUZPMVGISIUQA-UHFFFAOYSA-N 477.317 6.020 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3cccc(C)c3)cc2Br)C1=O 409227891 SNYCZKYPKBTLBX-CIAFOILYSA-N 490.419 6.182 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409228637 BWIHPBRNKZLRPR-WSDLNYQXSA-N 497.378 5.982 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)C1=O 409243374 YCEGSLVUCRHJJA-DEDYPNTBSA-N 476.392 5.873 0 40 JKAB CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Br 409245024 MHCUEZREZAJJIS-LICLKQGHSA-N 494.183 5.012 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1OC 409347204 MUWYJVJYWNCUJI-JLPGSUDCSA-N 490.581 5.702 0 40 JKAB Cc1cc(C(C)C)cc(OCC(=O)O)c1-c1cc(-c2cccc(F)c2)n(Cc2ccccc2)n1 585264829 PVDWEQDZWWDLOB-UHFFFAOYSA-N 458.533 6.300 0 40 JKAB CC(C)N1CCOCCOc2ccc(C(=O)N(C)Cc3ccccc3)cc2Cc2cccc(c2)C1 643579827 HPQVOJGJYDQUMF-UHFFFAOYSA-N 472.629 5.169 0 40 JKAB CCCCCCc1ccc(C(=O)N2CCCCCCCCN(C(C)=O)c3ccccc3C2)cc1 643588911 MBRIWUCGTIPVOQ-UHFFFAOYSA-N 462.678 7.159 0 40 JKAB CN(C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2)c1ccc(OC(F)(F)F)cc1 720849 XQKJFKNPWYURCU-SJLPKXTDSA-N 484.400 5.719 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 885266 XYUVDBPNFXWPEJ-UHFFFAOYSA-N 463.603 5.073 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)Cc2ccccc2)cc1 978899 IAFUKMDTQUQQKF-UHFFFAOYSA-N 486.593 5.617 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OC(C)C 1013078 RJSQRWHELKJLED-LPYMAVHISA-N 468.575 5.164 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(C)cc2)cc1OC 1341624 GQFASWMPQYARFQ-AREMUKBSSA-N 476.573 5.442 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CCCC[C@H]4C)n12)CC[C@H](C)C3 1376548 VUJPJZKAHYDESQ-LSDHHAIUSA-N 457.669 5.080 0 40 JKAB COc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2SCc2ccccc2Cl)cc1 1385368 OKVWPKYABMPYLR-UHFFFAOYSA-N 455.889 5.646 0 40 JKAB Cc1ccccc1Cn1cnc2c(NS(=O)(=O)c3cc(Cl)ccc3Cl)c(C)c(C)cc21 1391873 SWXCHUBWFWHCBK-UHFFFAOYSA-N 474.413 6.117 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2c(Br)cc(-c3ccccc3)cc2Br)cc1 1621487 XZMRMZCBIXOTRO-UHFFFAOYSA-N 482.193 5.955 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1cc(Cl)ccc1Cl 1791224 YMSZGDTZKXJESA-UHFFFAOYSA-N 467.739 7.861 0 40 JKAB COc1ccc(CNC(=O)c2cc3c([nH]c4ccccc43)c(-c3cc(OC)ccc3OC)n2)cc1 2120473 QPPGWPVJLKWPLW-UHFFFAOYSA-N 467.525 5.339 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)cc1 2198683 CVBVJJNTDISXBU-DEOSSOPVSA-N 459.929 5.551 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2ccc(C)cc2)cc1OC 2209421 JPQZHPATPHIHOH-IZZNHLLZSA-N 498.608 5.507 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccc(F)c(Cl)c1 2230555 QUUBQVSUZFXPCG-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB CCn1c(NC(=O)c2ccc(C(C)(C)C)cc2)c(-c2ccc(OC)cc2)c(=O)c2ccccc21 2242344 BTOZBKVEWOOXSR-UHFFFAOYSA-N 454.570 6.247 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2-c2cccc(C)c2)C2(CCCC2)Cc2ccccc2-3)cc1 2253078 LEFVFQWFYMOBAG-UHFFFAOYSA-N 478.661 7.177 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)cc1F 2354040 FZCNBYQCTMMPLE-UHFFFAOYSA-N 486.956 5.330 0 40 JKAB COc1ccc(NC(=O)CSc2nc(SC)nc3sc4c(c23)CCCC4)c(OC)c1 2385091 NPFSUCZDOLPYAB-UHFFFAOYSA-N 461.634 5.040 0 40 JKAB Cc1nc2c(-c3ccccc3)c(C)nn2c(SCc2ccc(Cl)cc2)c1Cc1ccccc1 2398883 KORRRHZBGXFQAO-UHFFFAOYSA-N 470.041 7.550 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 2451246 MPJXNEOILYUQQY-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Brc1ccc(-c2cc(Br)ccc2Br)c(Br)c1 2521645 LUASYBWZXWTYKK-UHFFFAOYSA-N 469.796 6.404 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)c(C)c3)cc2)cc1 2643254 SXMHZCWGWVVOHS-UHFFFAOYSA-N 488.993 5.256 0 40 JKAB Cc1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)-c2ccccc2C3)c(C)cc1Cl 2643802 VCCBYGJDKOTOJF-DEOSSOPVSA-N 481.017 5.320 0 40 JKAB COc1cc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2ccccc2O3)cc(OC)c1 2698653 JYFLXSOSTYYXCO-UHFFFAOYSA-N 485.565 5.588 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)ccc1O 2704269 NRHYDBAUSSDKQA-DEOSSOPVSA-N 491.927 5.305 0 40 JKAB CCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(Cl)c3)o1)Nc1ccccc1-2 2742097 GVZFWIIXQPYCJL-QFIPXVFZSA-N 464.978 6.847 0 40 JKAB CC(C)Cn1c(S)nnc1-c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(C(C)C)cc1)N2 2790970 OJSAIMOKMCQFQP-AEFFLSMTSA-N 464.561 5.870 0 40 JKAB CC[C@@H](Sc1nc(NC2CCCCC2)c2ccccc2n1)C(=O)Nc1ccc2c(c1)OCO2 2948737 SRUFFLRZEZGYOP-JOCHJYFZSA-N 464.591 5.613 0 40 JKAB COC(=O)c1ccc(N[C@@H](NC(=O)OCc2ccccc2Cl)C(Cl)(Cl)Cl)cc1 3066296 DMVZDDWMWMUSFK-INIZCTEOSA-N 466.148 5.161 0 40 JKAB CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(C)c(C)cc1C)c1ccccc12 3254739 OLBLFCMIWJFROC-UHFFFAOYSA-N 451.544 5.797 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)Nc1ccc(Cl)cn1 3332947 INUUAGAEBCYMTJ-OAHLLOKOSA-N 467.957 5.300 0 40 JKAB Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)cc1 3388282 MKMZOLVVTIAZHY-HNNXBMFYSA-N 495.657 5.170 0 40 JKAB Cc1nc(SCC(=O)N[C@H]2CCCc3ccccc32)c2c(-c3cccs3)csc2n1 3433899 HAPUMNHAUMRDDG-SFHVURJKSA-N 451.642 6.014 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)cc1 3454812 ZRQSJSQHWAEOCX-UHFFFAOYSA-N 496.610 5.017 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1 4090959 LXGBJPLPESQFBX-GXDHUFHOSA-N 459.596 5.807 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3cccc(C)c3)cc2c1 6090236 IFQQFSWBSMSWOQ-UHFFFAOYSA-N 475.589 5.774 0 40 JKAB Cc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c2c1C 6410262 MJOJHUSZGPVOJA-UHFFFAOYSA-N 490.503 5.148 0 40 JKAB Cc1ccc(N2N=C(C(=O)c3ccc4ccccc4c3)S[C@]23SCC(=O)N3c2ccccc2)cc1 8438067 YWDOEVRYGBUKGT-NDEPHWFRSA-N 495.629 6.289 0 40 JKAB Cc1cccc(N(C(=O)COc2ccccc2)[C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2cccc(C)c2)c1 8439683 RFNWERHKORQZJD-LOYHVIPDSA-N 492.575 5.536 0 40 JKAB COc1cc2cc(CN(Cc3cccs3)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2cc1OC 8685789 HYSOMDCGQIUVPR-UHFFFAOYSA-N 479.627 5.314 0 40 JKAB CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 8743196 QIDNGTGUAXOPHK-BKMJKUGQSA-N 499.394 6.652 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc(Nc3ccc(C)cc3)s2)c1 8746948 GRNIECGNBLUONS-IBGZPJMESA-N 470.620 5.063 0 40 JKAB Fc1ccc(CSc2nnc(Cc3sc(-c4ccccc4)nc3-c3ccccc3)o2)cc1 8828923 BNLDASDXBQFPPD-UHFFFAOYSA-N 459.571 6.882 0 40 JKAB aggregator COc1c(C(=O)NC(=S)Nc2ccccc2OC(F)F)cc2ccccc2c1Br 8835504 XDGODMKDJPYQLF-UHFFFAOYSA-N 481.318 5.339 0 40 JKAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3cc(Cl)ccc3C)cs2)cc1 8851592 IHEPVYROWAPMDC-UHFFFAOYSA-N 461.996 5.026 0 40 JKAB Cc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)c(C)c1 8871265 LJSCGYOGKFYGPN-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)cc4C)cc3n2)c(C)c1 8900454 NJXPAYNDYGRPEX-UHFFFAOYSA-N 492.023 5.863 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OCc4ccccc4)c2)N3)C1 8920332 HIRUOBUALFPGOE-CJFMBICVSA-N 460.643 7.297 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](CC3CCCCC3)N1C(SCc1ccccc1C)=N2 8925853 HQZOMSQJFBUZLG-JOCHJYFZSA-N 477.630 5.875 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4c5ccc(C(C)(C)C)cc5[C@@H](c5ccc(C(C)(C)C)cc54)[C@H]3C2=O)cc1 8927062 BQXXFDYUKWXKBC-CXDXLJMYSA-N 493.647 6.687 0 40 JKAB Cc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)=NC1=O 8943685 IEOPBFXROMLFJZ-IRLDBZIGSA-N 492.988 5.419 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 9009641 LVLYEPAAFQPDFO-ZGQJUUMOSA-N 476.576 5.275 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3O)nc2c1 9064866 PGPZUGUFXLDYDX-UHFFFAOYSA-N 451.935 5.597 0 40 JKAB Clc1ccc2nc(N3N=C(c4ccccc4)C[C@H]3c3ccco3)nc(-c3ccccc3)c2c1 9301381 LZZBBKJJMXSUTH-DEOSSOPVSA-N 450.929 6.899 0 40 JKAB CCCCN(C(=O)CSc1nnc2n(-c3cc(C)cc(C)c3)c(=O)c3ccccc3n12)[C@@H](C)CC 9336241 OMLPAIVQBZVKLZ-FQEVSTJZSA-N 491.661 5.170 0 40 JKAB COc1ccc(-c2nc(-c3ccc(C)cc3)c(SCC(=O)NCc3ccco3)[nH]2)cc1OC 9674112 HGTDITBFSKNXCE-UHFFFAOYSA-N 463.559 5.071 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccc(O)cc2)cc1 9679197 IPDPKWDUNHWCSI-HSZRJFAPSA-N 460.331 5.603 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1cccc(C[S@](C)=O)c1 10023861 QCJGHTLBTSXYBM-MGBGTMOVSA-N 478.017 5.343 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccc(C(C)(C)C)cc1 10111946 BMBYDQCIVXWKTQ-PBBNMVCDSA-N 486.681 6.292 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1Cl 10326963 XXUDOCJMYYLBGD-INIZCTEOSA-N 470.978 5.049 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2)cc1 10360388 QJVQAXHDQOXJNN-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(F)cc3)no2)n1CCc1ccccc1 10876748 UIKJALPKLQSVTC-UHFFFAOYSA-N 458.518 5.121 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 11666664 YZAWMMKIZCUHBP-QHAWAJNXSA-N 490.840 5.549 0 40 JKAB c1ccc(COc2ccc([C@H]3Oc4ccccc4[C@H]4CC(c5ccc6ccccc6c5)=NN43)cc2)cc1 12276129 GUAOHKRJCJJYJG-ZQWAWDFXSA-N 482.583 7.661 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)c1 12476328 LSRIWLTYFJOTHI-HHHXNRCGSA-N 476.642 5.518 0 40 JKAB CCCCc1nc2cc(NC(=O)c3ccc(Cl)cc3)c(C)nc2n1Cc1cccc(OC)c1 12484918 DWMUHFTWNBDSQY-UHFFFAOYSA-N 462.981 6.045 0 40 JKAB COC(=O)c1ccc([C@H]2C(c3nc4ccccc4s3)=C(c3ccccc3)N=C3N=NNN32)cc1 12528814 MLMSDXIZGQXHNN-QFIPXVFZSA-N 466.526 5.250 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)c1 12544758 IIGGPKQBVGUGNA-UHFFFAOYSA-N 451.426 5.030 0 40 JKAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 12548182 YOJOEOZZUNYSNE-DVECYGJZSA-N 492.501 5.379 0 40 JKAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)C12CC3CC(CC(C3)C1)C2 12742662 CZDBJEOXDXTXLZ-AYYPHNGDSA-N 487.641 5.470 0 40 JKAB COc1ccc(Oc2cc(NC(=O)[C@H]3CCCN(C(=O)c4cccs4)C3)ccc2OC)cc1 12850729 AVULASDECJOGIX-KRWDZBQOSA-N 466.559 5.049 0 40 JKAB COc1cc(CC[C@H](OC(=O)c2ccc(Cl)cc2)c2ccc(C)cc2)cc(OC)c1OC 12954512 XTGGBESLEJORRQ-QFIPXVFZSA-N 454.950 6.205 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2nsc(Cl)c2Cl)C2CCCCC2)cc1 13027302 QOXGEMIEKAXSMP-OAQYLSRUSA-N 494.488 6.333 0 40 JKAB Cc1ccccc1N1CCN(CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)CC1 13068936 MISUNEJZMYZEKP-HKBQPEDESA-N 488.635 5.648 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccc(Cl)cc2)cc1 13134559 KKDJIUWLJXNBTJ-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500487 GQVGAOBKMGFVSI-DEOSSOPVSA-N 476.650 5.399 0 40 JKAB COc1cccc(CN(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2F)c1 13502123 UTEJJDLOLJLVSP-AREMUKBSSA-N 475.564 5.062 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1Cl 13562555 NIJVEOIBOBVIKQ-CALCHBBNSA-N 485.053 5.233 0 40 JKAB Cc1nn2c(C)c(C(=O)Nc3ccc(Cl)cc3)nnc2c1-c1ccc(Br)cc1 13635755 FISYOLPQHDVZJD-UHFFFAOYSA-N 456.731 5.076 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2C)[C@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 13658923 COSFURTZTUHLIO-MHZLTWQESA-N 470.598 5.870 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1OC 13776181 VHJDTPIRQMMJNO-KBMIEXCESA-N 464.905 5.328 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 13871280 UPIAKXBTLPFUCV-ZDUSSCGKSA-N 465.406 5.555 0 40 JKAB Cc1cccc(NC(=O)c2cc3ccc(O)cc3o/c2=N\Nc2ccc(Br)cc2)c1 13940265 CUTQSAJVIVFRPH-VYIQYICTSA-N 464.319 5.389 0 40 JKAB Clc1ccc(-c2noc(CCCSc3nnc(C4CC4)n3Cc3ccccc3)n2)cc1 14186369 GTXONNQYLSUHBR-UHFFFAOYSA-N 451.983 5.632 0 40 JKAB O=C(c1ccco1)N1CCC(Nc2nc(-c3cccs3)nc3sc4c(c23)CCCC4)CC1 14197018 YZWDYXVAYGAIAF-UHFFFAOYSA-N 464.616 5.608 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4c(OC)cccc4OC)c3)nc2c1 14274444 FUUJZKNSLQAMSY-UHFFFAOYSA-N 495.988 5.855 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1)c1cc(Cl)ccc1Cl 14275093 GFQNJAPXUCIJBL-UHFFFAOYSA-N 492.771 6.287 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 14399082 YEQWMFDXYVVYMD-QGZVFWFLSA-N 464.518 5.186 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Br)c2)nnc1-c1cc2ccccc2o1 15019309 GLTVJGWYRCYUDM-UHFFFAOYSA-N 471.380 5.513 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 15826513 CKTIDGIHKUWJTF-UHFFFAOYSA-N 458.521 6.175 0 40 JKAB Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCC(C)CC2)o1 15860533 LOWGUJLAQGCWFP-FQEVSTJZSA-N 472.383 5.209 0 40 JKAB COc1ccc(C(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)Cc2ccco2)cc1OC 15998071 WYLSFNSENHFQTG-UHFFFAOYSA-N 496.869 5.250 0 40 JKAB COc1cccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)c1OC 16047579 MNEHLMMQEAGNHS-UHFFFAOYSA-N 450.585 6.173 0 40 JKAB COc1ccc(S[C@H](CC(=O)c2ccc(Br)cc2)c2ccccc2)cc1OC 16227568 YVGCRMGOAFHSTQ-HSZRJFAPSA-N 457.389 6.573 0 40 JKAB C[C@@]12CC3CC(NCc4c(OCc5ccccc5Cl)ccc5ccccc45)(C1)C[C@](C)(C3)C2 16605732 ZBVVGYXGFIMVPF-NBXSJDBDSA-N 460.061 7.911 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](Sc3ccccc3C(=O)Nc3ccc(Cl)cc3)C2=O)cc1 16737623 REAIJGKTZJTRPJ-NRFANRHFSA-N 450.947 5.325 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1Br 16788688 ARFWPAQONQFDNI-UHFFFAOYSA-N 450.361 5.672 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2c(-c3ccccc3)csc2c1=O 16845170 FGQMZEMVGOQLJW-UHFFFAOYSA-N 463.584 5.078 0 40 JKAB Cc1cccc(CSc2nnc(NC(=O)c3cc(=O)c4cc(Cl)c(C)cc4o3)s2)c1 16977454 NADCOKQRHXEIRX-UHFFFAOYSA-N 457.964 5.459 0 40 JKAB CCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 18246994 HHCDEAUJEZJSKH-SALAOISXSA-N 465.549 5.569 0 40 JKAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1 19898574 YFZJADOTJLIIFM-HXUWFJFHSA-N 498.764 5.099 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(Cc2cccc(Cl)c2)CC1 20678115 POHZVSMJBKQIPW-HHHXNRCGSA-N 490.003 5.344 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22431942 RJLNSMFHRMDZJX-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB COc1ccc(-c2nn(Cc3ccccc3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 22574722 NNOMANNYTYDQQI-UHFFFAOYSA-N 464.949 5.953 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccccc3N3CCCC3)o2)cc1Cl 22576486 RDQQIHBWZJYBGX-ACCUITESSA-N 466.006 6.035 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3n2)cc1 22743245 WOVGRTIUMWCXGY-UHFFFAOYSA-N 485.632 5.890 0 40 JKAB COc1ccccc1Oc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3 25390321 BYVZLPBJMNIGCN-UHFFFAOYSA-N 455.004 6.927 0 40 JKAB CSc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)s1 27027046 NCOLARICHOVXKL-HNNXBMFYSA-N 476.366 5.423 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3c(C(C)C)cccc3C(C)C)o2)cc1 32950321 GURHNOREIYWOAC-UHFFFAOYSA-N 455.580 5.635 0 40 JKAB CN(C)[C@H](CNC(=O)c1ccccc1SCC(=O)NCC1CCCCC1)c1ccccc1Cl 32988565 RAKBTKZTIYYWIJ-HSZRJFAPSA-N 488.097 5.161 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1)Nc1ccccc1Cl 33000614 NFEIWIGPHDQKDQ-UHFFFAOYSA-N 471.966 6.072 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1C)c1cccc(C(F)(F)F)c1 34721354 IVXHMQWSOIOMLY-UHFFFAOYSA-N 492.519 5.165 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1O[C@@H](C)CC 34890972 HAYFIXKMZHJUJX-FVUPAENESA-N 490.528 5.216 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4Cl)cc3)C2=O)o1 35334691 PBIWVXARMOSSHR-CIAFOILYSA-N 483.929 5.535 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N12 35843162 GPTGDOKEXAVNIW-NSBPXKJOSA-N 480.539 5.086 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4Cl)C3=O)o2)cc1 38203662 VTWSXHWEFBVSEL-ODLFYWEKSA-N 459.951 6.768 0 40 JKAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1 38753609 OUDMADIKTJGMFT-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 38771261 PCMPMMQFCIDROL-SANMLTNESA-N 494.657 5.938 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccccc3I)c2)cc1 44946515 QMQHTKWGDVBJQN-UHFFFAOYSA-N 483.349 6.072 0 40 JKAB CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(NC(=O)[C@@H](C)n2nc(C)cc2C)c(Cl)c1 48311302 FCJXNBNWXLJTTO-VQIMIIECSA-N 483.012 5.884 0 40 JKAB O=C(Cc1cc2cc(Br)cc(Br)c2oc1=O)c1cccc2ccccc12 59474353 GGEPQYKIPOFVCQ-UHFFFAOYSA-N 472.132 5.897 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)c(C)c2)c1 67690000 BEVNVBITESTPNK-UHFFFAOYSA-N 477.611 5.057 0 40 JKAB Cc1ccccc1CNC(=O)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 71326398 QTGLUXVYENBEAK-UHFFFAOYSA-N 487.991 5.293 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@H]1CCCCN1C(=O)OCc1ccccc1)C1CCCCC1 72215773 XRYHMBVZBNXXEY-RUZDIDTESA-N 493.648 7.020 0 40 JKAB Fc1cccc(Cl)c1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21 72332681 NVGSMHKVDLNIGS-OXJNMPFZSA-N 463.759 6.545 0 40 JKAB CCCCCN1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1C[C@@H](C)N2C(=O)CC(C)C 95115744 WAWWEYYNSWYUKQ-ACSYHNTCSA-N 457.618 5.768 0 40 JKAB COC(=O)C[C@@H](c1cccc2ccccc12)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96116262 TTXPXVQSVVYHIM-QHCPKHFHSA-N 466.489 5.719 0 40 JKAB biogenic CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2ccccc2OCCc2ccccc2)CCO1 96117721 QGARGWRPVRKNOW-DVECYGJZSA-N 493.629 5.115 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1)c1cccs1 96398679 UMKBOKDABYAIRM-ISGHJFKQSA-N 456.567 5.728 0 40 JKAB COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@H]2ON1c1ccccc1 101063106 XGKXKPRQITVARF-VWPQPMDRSA-N 469.324 5.053 0 40 JKAB CC(C)(Cc1ccccc1)C(=C=C=C=C(c1ccccc1)C(C)(C)Cc1ccccc1)c1ccccc1 104203294 WLPCQZKEJNSXEA-UHFFFAOYSA-N 480.695 9.601 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1OC(F)F 106738230 CEGVZYYVKUNNCA-FXBPXSCXSA-N 483.876 5.305 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1F 107042844 CMXAFGBLGBYIQQ-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2c(C)cccc2C(C)C)cc1 107875829 YYAJLKNAXCJUTF-UHFFFAOYSA-N 452.576 5.245 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)COC(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)n(-c3ccccc3)n2)cc1C 108858462 FFTDVMPPOXIRSV-VABKMULXSA-N 471.601 5.773 0 40 JKAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccc(C)cc1 113944719 XPFGYICCMOIWQR-PGRDOPGGSA-N 483.461 5.111 0 40 JKAB Cc1cc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)cc(C)c1Br 138816654 VIDKNKKTKVDQIV-UHFFFAOYSA-N 452.348 5.380 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1Cc1ccccc1Cl 214116098 ZNZMYBDWCWAPNL-VXLYETTFSA-N 464.757 7.143 0 40 JKAB O=C1S/C(=C/c2ccc(OCCOc3ccccc3)cc2)C(=O)N1Cc1ccc(Cl)cc1 214172776 BJTUJNJSJSFIFL-XQNSMLJCSA-N 465.958 6.034 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 222631438 JEDVNHDFCMQAJW-AREMUKBSSA-N 495.088 5.844 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 222821502 OJOCCFZWTQMKEP-VWLOTQADSA-N 499.438 5.539 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1)c1ccc2c(c1)CCCC2 223055215 IVXPLJIFKRTNHI-RUZDIDTESA-N 476.642 5.864 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 223194050 LVOQPJYFAQPOOW-FQEVSTJZSA-N 461.071 5.524 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(C)cc1 223234881 MXAZVJUNJFOKRQ-VQTJNVASSA-N 489.454 5.249 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1C(C)C 223277791 AMSWIQCXAVXZLX-FQEVSTJZSA-N 498.620 5.339 0 40 JKAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223282676 GFKJSOXOYPNAJE-RTWAWAEBSA-N 459.040 5.013 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223329051 RINUWAIRVZBIRJ-AWEZNQCLSA-N 490.258 6.176 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1cc(C)ccc1C(C)C 223444265 PMQZHYLWJSONDY-GOSISDBHSA-N 453.966 6.979 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 223597283 UWBRAYHCXZHPKF-FNZWTVRRSA-N 481.011 5.576 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223737687 QTAHRRKZKJJVBD-YADHBBJMSA-N 490.412 5.574 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 223889375 COHLBLNVLPRLTM-HNNXBMFYSA-N 483.859 5.138 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 224049015 RBWCILQVKMFKLA-QGZVFWFLSA-N 481.489 6.198 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1CSc1ccc(C)cc1 224338510 ONGSDJOWHQMWQW-UHFFFAOYSA-N 469.606 7.127 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 224432650 KXINQBPOMORPJI-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)s1 224451889 BCBFUUHVWMEEHF-UHFFFAOYSA-N 482.612 5.051 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)c1 224523173 RHHKXDVXGFWBNV-RPWUZVMVSA-N 483.622 5.668 0 40 JKAB CCc1ccccc1N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 224661013 PCBHOJDSVWMPBR-UHFFFAOYSA-N 450.560 5.333 0 40 JKAB Cc1ccccc1CN(C(=O)CCSc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCCC1 224679620 OFDMHSVFAPAEDS-HXUWFJFHSA-N 473.082 5.997 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224758905 AAYJIFYMCLYOQT-MHZLTWQESA-N 472.629 5.155 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 224811028 UPACVSRMCWXEOR-QFIPXVFZSA-N 481.489 5.806 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)c1 224828051 DSIBAIZZXGUYNX-OALUTQOASA-N 476.421 5.100 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)c1 224847576 VYDKXTICNBBFJY-RPBOFIJWSA-N 474.561 5.206 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224951377 MYLQFRVONSBWHZ-UHFFFAOYSA-N 498.174 6.786 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224997669 PUSRTTPSPPRPOP-VWLOTQADSA-N 482.668 6.117 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)N[C@H](C)CC)cc1OCC 225200341 PCVJNFZSDQRZNL-UXHICEINSA-N 489.056 5.402 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 225217022 DPUPPOAGBYTWNV-RUZDIDTESA-N 482.640 5.758 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(F)cc1 225247659 DOGKWHUDKWDLCE-MUUNZHRXSA-N 488.603 5.294 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 225415315 ZLEROUSZAMNCHE-RTBURBONSA-N 477.070 5.553 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1 225636441 RFEQLSSVWVOBRW-VWLOTQADSA-N 481.061 5.349 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1 225690826 FCJGKVQWOCSHEE-SVBPBHIXSA-N 481.625 5.182 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1C(=O)OC 225766709 HUPINSAGHCBEBO-UHFFFAOYSA-N 478.416 6.800 0 40 JKAB CO[C@@H]1CCC[C@H](C(=O)N[C@H]2CC3(CCNCC3)c3c(-c4ccc(OC(C)C)cc4)cccc32)C1 253377216 WKQBDSYOYHFMAK-LLGBQNBKSA-N 476.661 5.528 0 40 JKAB O=C1C[C@@H](c2ccnc3ccccc23)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253398275 CAURDBJBZNIANF-SFHVURJKSA-N 469.880 5.808 0 40 JKAB biogenic CCc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 260764537 JXMRDGBAVIWKLG-UXHICEINSA-N 466.603 5.073 0 40 JKAB CC[C@@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260922561 HKTPSMIRSXFKRO-YCRPNKLZSA-N 483.461 5.294 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 408576487 WDYVLWANQWEXEW-GDLZYMKVSA-N 499.636 5.339 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccccc2Cl)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 408632068 DBGSPCZLHGTLOZ-BKUYFWCQSA-N 499.375 6.840 0 40 JKAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)cc1 408646117 VOEGTUIQGXXFMH-QFIPXVFZSA-N 466.537 6.022 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 408665297 LFNXRYQHSWHAEC-VAXXYWNWSA-N 451.563 5.408 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(Cl)cc1 408666491 ZXJMTTKRKCXPGO-UHFFFAOYSA-N 452.894 5.033 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(Cl)c1 408666657 OKPAZLAZCGRLQU-MONBJTKQSA-N 471.981 5.753 0 40 JKAB CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408687282 UBURXGCDHAGMFZ-MOPGFXCFSA-N 477.775 5.546 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(C)c(C)c3)nc2-c2ccc(Br)cc2)cc1 408693600 ASIRVWPVMQEAST-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 408697028 DSXMDZUBLVZTIF-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC(c3ccccc3)c3ccccc3)c2)CC1 408701830 GSZLABGGWCTAIU-UHFFFAOYSA-N 483.033 5.280 0 40 JKAB Cc1[nH]c2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 408784330 BBOPUVDAIHSFMA-LCQSEVKBSA-N 491.591 5.248 0 40 JKAB CCCCCC1=NN(C(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)[C@@](O)(C(F)(F)F)C1 408952006 JNDUDAIBUKHHMD-VWLOTQADSA-N 476.539 5.811 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 409060337 QBBVDTVHLZBVFI-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)C(C)C)c1 409066133 HGOVIMAQFMRWMD-DEOSSOPVSA-N 487.629 5.135 0 40 JKAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)NC1=S 409089935 NRJYGDBZUGOOAD-YVLHZVERSA-N 451.375 5.049 0 40 JKAB Cc1cccc(NCc2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)c1C 409118274 NPTNTEVONAAVGD-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 409171807 AWOYOSLEZOAQBK-NTUHNPAUSA-N 461.370 5.755 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(Cl)cc3)cc2Br)c1 409182122 JFCLFJWBPVWJJT-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCc2ccc(Cl)cc2)C1=O 409211567 ODYRYQMMLHCDOQ-DEDYPNTBSA-N 489.977 5.307 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1OCC 409364679 XYGMSEDWXZKUCR-HAHDFKILSA-N 482.602 5.556 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2ccccc2Cl)cc1 409369624 SANLXBCLYPVJGY-XMMPIXPASA-N 462.933 5.247 0 40 JKAB Cc1cc(C)n(CCOc2cccc(CN3CCC[C@](O)(COc4cc(C)c(Cl)c(C)c4)C3)c2)n1 585273445 RJJSLRYSHCFWGG-MUUNZHRXSA-N 498.067 5.255 0 40 JKAB O[C@@]1(COc2ccc(Cl)c(Cl)c2)CCCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)CC1 585288090 VYALZHKEEIGHND-BYXVTNLJSA-N 478.460 5.678 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3csc(C)n3)CC2)C1 643578876 KGRIJDMJYPNKHO-UHFFFAOYSA-N 483.722 5.510 0 40 JKAB O=C(CC[C@@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)OCc1ccccc1)OCc1ccccc1 670432137 VIWFMHLIUVVIJD-HSZRJFAPSA-N 499.485 5.071 0 40 JKAB O=C(c1cccc(-c2ccc(F)cc2)c1)N1CCC[C@@]2(CC1)CN(c1ccc(F)cc1)C(=O)O2 1848355861 NYRGVDAMTTYNCG-HHHXNRCGSA-N 462.496 5.654 0 40 JKAB CCOc1ccccc1-c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(F)c4)o3)C2)n[nH]1 2037845666 GADYNQJOXGTALH-IBGZPJMESA-N 474.536 5.213 0 40 JKAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC2(CC1)CO[C@H](Cc1ccccc1Cl)C2 2037846299 WMPBDPGCRVGRCR-JOCHJYFZSA-N 462.981 5.128 0 40 JKAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1ccc(Cl)c(F)c1)CCOc1cccc(c1)C2=O 2037981142 WSHZMUDCHQAOAM-SQJMNOBHSA-N 475.004 5.021 0 40 JKAB CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(C(=O)Nc2ccc(Br)cc2)nn1-c1ccccc1 630630 RMXXFXRCDNUSBX-KOSHJBKYSA-N 450.380 6.062 0 40 JKAB CC(C)(C)[C@@H]1CCc2nc3sc(C(=O)Nc4nccs4)c(N)c3c(C(F)(F)F)c2C1 664039 IGFQLIPBWGTJPY-SECBINFHSA-N 454.543 5.757 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(OCC(C)C)c3ccccc23)NC(=S)N1 666671 IAPJALYAMORFNO-VWLOTQADSA-N 459.615 5.615 0 40 JKAB CC(C)(COC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)CS[C@@H]1c1ccc(Cl)cc1 823215 NAXZMVXCFYOIIU-GOSISDBHSA-N 473.809 6.248 0 40 JKAB COc1ccc([C@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 843897 OHBAETVVUOZQOG-DEOSSOPVSA-N 479.458 5.863 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2ccccc2)cc1 863699 MDBQTYMXZUTHJT-UHFFFAOYSA-N 473.602 5.317 0 40 JKAB Cc1cc(C)c2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCC4)cc3)c(C)cc2c1 932946 TVEUQPPRLDERRL-UHFFFAOYSA-N 483.659 5.112 0 40 JKAB Cc1ccccc1CCN(C(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1cccs1 1341802 VGEHFZGHUJLIRX-DEOSSOPVSA-N 450.604 5.525 0 40 JKAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=O)Nc2ccc(C)cc2)cc1 1360995 QTMZYGZFGDGZLK-UHFFFAOYSA-N 469.541 5.150 0 40 JKAB O=C(Nc1ccccc1Cl)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1 1370855 PASAZADABDFLTN-UHFFFAOYSA-N 485.400 5.414 0 40 JKAB C[C@H]1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1 1381879 OISDHVIOJSDMIT-HNNXBMFYSA-N 458.867 5.941 0 40 JKAB O=C(Cn1cnc2scc(-c3ccc4ccccc4c3)c2c1=O)Nc1cc(Cl)ccc1Cl 1789791 FDASXFMWNDQWTR-UHFFFAOYSA-N 480.376 6.224 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1 1911826 QRPUAWQFOYSIBI-UHFFFAOYSA-N 497.956 5.678 0 40 JKAB COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1c(OCc2ccccc2)ccc2ccccc12 2083075 UHGFYKOEYVFFCT-GDLZYMKVSA-N 492.575 6.132 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3Br)c3ccccc3n2)cc1 2083792 BIQPNIRQRVQJPZ-UHFFFAOYSA-N 461.359 6.624 0 40 JKAB Cc1cc(OC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)c2c(C)c(C)c(=O)oc2c1 2093966 DMQWSBLLENRROZ-RUZDIDTESA-N 471.509 5.291 0 40 JKAB biogenic COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(C4CCCCC4)C4CCCCC4)c3n2)cc1 2108736 CPGKAPBDIKMUPO-UHFFFAOYSA-N 482.575 6.450 0 40 JKAB COc1ccccc1-c1cc(C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)c2ccccc2n1 2111092 RZLQMUOOZVAXNE-UHFFFAOYSA-N 465.578 6.903 0 40 JKAB CCOc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)ccc1O 2152747 GDDAKERLPJTVKL-HKJWUJKVSA-N 463.618 5.822 0 40 JKAB Cc1ccc2sc(-c3ccc(NCc4ccc(OCc5ccc(Cl)cc5)cc4)cc3)nc2c1 2185799 PELIQLCIGWYEPY-UHFFFAOYSA-N 471.025 8.116 0 40 JKAB Cc1ccccc1NC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)sc2c1CCCC2 2186027 ASHSAZHBQLTGHA-MRXNPFEDSA-N 469.006 6.247 0 40 JKAB aggregator O=C(Cc1c(Sc2ccccc2)c2ccccc2n1Cc1ccccc1)Nc1cccc(Cl)c1 2192680 MYRKNYLKMIDRSP-UHFFFAOYSA-N 483.036 7.675 0 40 JKAB Brc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)c1 2248127 XCVKXVVMXAXMSJ-NHCUHLMSSA-N 463.360 5.315 0 40 JKAB CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)c1sc2ccccc2c1Cl 2265964 DCJYEDJPLFNPMK-UHFFFAOYSA-N 460.070 7.970 0 40 JKAB CCOC(=O)[C@@]1(C)C=C(Nc2cccc(C(F)(F)F)c2)C(=O)N1c1cccc(C(F)(F)F)c1 2332724 BLOUFBMHAOXECJ-HXUWFJFHSA-N 472.385 5.389 0 40 JKAB O=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C(F)(F)F)oc2c1)c1cccs1 2342038 NOWLJZACYUGKAJ-UHFFFAOYSA-N 495.272 6.522 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)cc1 2405134 OETRTYLWVKFTOG-AREMUKBSSA-N 487.983 6.366 0 40 JKAB Fc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 2427367 OOVJLDBCCMSDSC-DHIUTWEWSA-N 475.321 5.392 0 40 JKAB Nc1c(C(=O)OC2CCCCC2)c2nc3ccccc3nc2n1-c1ccc(Cl)c(C(F)(F)F)c1 2445639 KUDTZCCIOMAJSG-UHFFFAOYSA-N 488.897 6.318 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3OC)n2-c2ccc(Cl)cc2)c1 2447660 HDDTZFZHGUXZKX-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 2451287 ZNERGJGKXPQNAY-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB CC(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 2576945 MCELVTKIIIBSDU-NVQXNPDNSA-N 465.615 5.496 0 40 JKAB in-vitro Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2cccnc2)c(C)c1 2628256 SBFRYRLUSAWTKL-MRXNPFEDSA-N 498.439 6.372 0 40 JKAB CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(OCc2ccccc2)cc1 2638600 YKPCFTYWELZIFF-HSZRJFAPSA-N 476.926 7.013 0 40 JKAB COc1cc(Nc2nc(SCC(=O)NCc3ccc(C)cc3)nc3ccccc23)cc(OC)c1 2949102 QLSQDHYSZQHMIP-UHFFFAOYSA-N 474.586 5.108 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccccc3c(=O)n2NC(=O)Cc2ccccc2)cc1 2971500 MOHQXZOSILDQLS-UHFFFAOYSA-N 457.599 5.299 0 40 JKAB CC(C)OP(=O)(OC(C)C)[C@H](NC(=O)c1ccc(Br)cc1)c1ccccc1 3180306 QTCCFWJAWJFDKW-FQEVSTJZSA-N 454.301 5.921 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1ccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 3218386 DLGVQUVLCIXTQC-UHFFFAOYSA-N 485.374 7.600 0 40 JKAB CCCNC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(Cc4ccc(OC)cc4)nn13)CCCC2 3227200 COARWGKRTRQCLZ-UHFFFAOYSA-N 493.076 6.067 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)cc12 3279147 ZDMVEDNWRSKANH-UHFFFAOYSA-N 479.772 6.395 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1c(F)cccc1F 3280865 RQNDQVAAXFJGPJ-MDZDMXLPSA-N 480.298 5.020 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)c1 3287936 ARZYNFQOZNAYTJ-RUZDIDTESA-N 471.626 6.141 0 40 JKAB C[C@H](OC(=O)c1oc2ccccc2c1CSC1CCCCC1)C(=O)N1CCCc2ccccc21 3376175 DDEAVPAEIANBEW-IBGZPJMESA-N 477.626 6.523 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N(C)Cc2ccc(F)cc2)n1-c1ccc(Cl)cc1 3415712 ISXMMDSUTFGKIE-UHFFFAOYSA-N 496.995 5.486 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2-c2c(C(C)C)cccc2C(C)C)c1 3529775 UEJUNSSHLTYPNR-UHFFFAOYSA-N 472.680 5.500 0 40 JKAB CC(C)(C)c1ccc(Oc2cc(Oc3ccc(C(C)(C)C)cc3)nc(-c3ccccc3)n2)cc1 4106652 SPXYAYPHQPPMJC-UHFFFAOYSA-N 452.598 8.323 0 40 JKAB CCCOc1ccc(-c2cc(OCC)c3c(C)oc(C)c3/c(=N/c3cccc(OC)c3)c2)cc1 5220791 RVJLYYMGUFCUTA-URGPHPNLSA-N 457.570 7.145 0 40 JKAB CCOc1ccc2nc(NC(=O)c3sc4nc5cc(OC)ccc5cc4c3N)sc2c1 6134300 DVNIFPZYTSTVBA-UHFFFAOYSA-N 450.545 5.301 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)C(=O)Nc3c(C)cccc3C)nc3ccccc3c2=O)cc1 6601785 XCOOQRGEHHANTQ-LJQANCHMSA-N 473.598 5.521 0 40 JKAB CCOc1ccccc1NC(=O)c1cccc(NC(=O)[C@H](C)c2cccc(C(=O)c3ccccc3)c2)c1 8452555 WVICUMTXMVRULP-OAQYLSRUSA-N 492.575 6.311 0 40 JKAB CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4ccc(C)cc4)cc3)nc2s1 8603611 YMZOXXFECVTUKE-UHFFFAOYSA-N 462.575 5.194 0 40 JKAB Cc1oc(C)c2c(=O)cc(-c3ccc4c(c3)OCO4)cc(OC(=O)c3cccc(Br)c3)c12 8612494 QQNYBMBOIODMQS-UHFFFAOYSA-N 493.309 5.787 0 40 JKAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)Nc2ccc3c(c2)OCCCO3)c1 8718360 JTLCWISTQGWZTQ-UHFFFAOYSA-N 459.477 5.101 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3c(C)cccc3C)c(S(=O)(=O)c3ccccc3)c2N)cc1 8756810 KDMFZMRZNQKOCB-UHFFFAOYSA-N 476.623 6.063 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)cc1Br 8759115 PUCDLGQTNRPJMD-UHFFFAOYSA-N 483.185 5.301 0 40 JKAB CC(C)(C)[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc5ccccc5c4)c4ccccc43)c2C1 8765749 YBJZUFNWOQZLDP-NRFANRHFSA-N 483.633 7.691 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)cc1OC 8810559 BVEXOCGTNHXTHC-UHFFFAOYSA-N 499.347 5.203 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3cccc(O)c3)C2=O)ccc1OCc1ccc(Cl)cc1 8820710 AIBGAKMNDONKKN-UUYOSTAYSA-N 467.930 5.874 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 8831256 FEONLNKQUJIVSP-DHZHZOJOSA-N 468.369 5.254 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](CC3CCCCC3)N1C(SCc1ccc(C)cc1)=N2 8925841 AOYCPCFAVKPNPS-QFIPXVFZSA-N 477.630 5.875 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)o2)cc1 9050479 VWNMVRWWLCEKSA-KRWDZBQOSA-N 482.612 5.338 0 40 JKAB O=C(NC1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 9051186 VZSDZZZHXCFMET-UHFFFAOYSA-N 459.933 5.183 0 40 JKAB O=C(O)CCCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 9096993 USBJDUDSXWHMSZ-HSZRJFAPSA-N 484.581 5.533 0 40 JKAB c1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccc6ccccc56)nc4c32)cc1 9209469 WPGDAMAWWPESID-HHHXNRCGSA-N 476.539 7.384 0 40 JKAB COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(C)cc(C)c4O)c3[C@H]2c2ccccc2)cc1OC 9242676 YICSGQQOEZUYAQ-HHHXNRCGSA-N 483.568 5.204 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc(Br)c1O[C@H](C)CC 9260845 WXMICEBGOYNJAI-NFECSFHCSA-N 476.392 6.266 0 40 JKAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3Cl)=NN12 9307257 PMBJJOCTHSXIQN-HXUWFJFHSA-N 460.803 5.458 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nnc2-c2cccc(C)c2)cc1 9307767 HVJFEFDYZSULGO-UHFFFAOYSA-N 472.614 5.935 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)(C)C)n2-c2ccc(C)cc2)cc1 9307857 IBYVTCWJQDUKIQ-UHFFFAOYSA-N 486.641 6.280 0 40 JKAB CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 9346185 NTBPQYPGQMEMBE-DQEYMECFSA-N 484.650 6.590 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)n2)cc1C 9367454 MOYJWXGEARLYQM-IRXDYDNUSA-N 483.659 5.346 0 40 JKAB COc1ccc(CCNC(=O)CSc2cn(Cc3cc(C)ccc3C)c3ccccc23)cc1OC 9391763 ZOMANQGLCQRAMU-UHFFFAOYSA-N 488.653 5.775 0 40 JKAB Cc1ccc(N[C@H](CCOC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c2ccccc2)cc1 9439910 WLMRYKQSPUNZHN-XMMPIXPASA-N 453.542 5.051 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c(Cl)c1 9503094 GBUYMXZNFHXJKQ-UHFFFAOYSA-N 467.953 5.277 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 9540178 DKKCSPMJLSVZRP-HZPDHXFCSA-N 475.536 5.286 0 40 JKAB Cc1ccc(C2=NC3(CCCCCC3)N=C2SCC(=O)Nc2ccc(Br)cc2)cc1 9599327 ARXPTSQJKDQQKG-UHFFFAOYSA-N 484.463 6.381 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCN(C(=O)OCC)C2 9639385 KGOSYGPJSCYJTE-UHFFFAOYSA-N 493.006 5.560 0 40 JKAB C[C@@H](Nc1cccc(C(=O)NC2CC2)c1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9671243 VCTQNPIEIMFNHH-MWTRTKDXSA-N 476.964 5.004 0 40 JKAB COc1ccc(-c2nc(C)c(C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)s2)cc1OC 9727021 AFWWKLRUQCEJQH-KRWDZBQOSA-N 479.627 5.765 0 40 JKAB C[C@H](CNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)c1ccccc1 9781484 SQWAJIAIQUMJAG-MRXNPFEDSA-N 498.439 5.648 0 40 JKAB Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)Nc1ccc(N(C)C)cc1 9783223 CSQBQHRPVIXHOG-UHFFFAOYSA-N 450.369 6.835 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3c(oc4ccccc43)c2=O)c1 9834320 KFOPHQZMBBSJOC-UHFFFAOYSA-N 475.501 5.010 0 40 JKAB CCc1ccc2nc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)sc2c1 9915348 OLBSRVBHWQEKJN-UHFFFAOYSA-N 496.629 5.785 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 9933735 YMOCIZPBFRCTQN-KRWDZBQOSA-N 473.968 5.760 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1ccc(F)c(Cl)c1 9969879 VIZYGLOFXFCCRL-UHFFFAOYSA-N 497.910 5.794 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 10110760 HXAIRXBWTXZSOW-UHFFFAOYSA-N 471.022 5.429 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)CSc4ccc(Cl)cc4)ccc3o2)cc(OC)c1OC 10120230 AJGMFPRQKQYYCB-UHFFFAOYSA-N 484.961 5.905 0 40 JKAB CC(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(Br)s3)cs2)c1 10253390 OUQOQIWJKIGNFO-UHFFFAOYSA-N 471.423 5.069 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cc(Cl)sc2Cl)c1 12508490 IHMBDYSFJTYLDK-UHFFFAOYSA-N 457.360 5.117 0 40 JKAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3[nH]2)[C@@H](c2ccccc2I)N1 12523826 VXBWEYYDESCQIZ-OAQYLSRUSA-N 492.320 5.090 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2oc3ccccc3c2C)n1-c1ccccc1 12542413 NXYFHNJWWULIFP-UHFFFAOYSA-N 455.539 5.973 0 40 JKAB O=C1/C(=C\Nc2ncc(C(F)(F)F)cc2Cl)c2ccccc2C(=O)N1c1ccccc1F 12560541 LATRJKAOPLBQKP-PTNGSMBKSA-N 461.802 5.533 0 40 JKAB C[C@H](OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(F)c(F)c1F 12568333 OJQZPXJDRJNUBJ-AWEZNQCLSA-N 479.539 5.908 0 40 JKAB COc1ccc(NCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cc1OC(F)F 12606947 FYDDNFKKKUHLNV-SFHVURJKSA-N 475.879 5.333 0 40 JKAB COCCCn1c(=O)c2ccccc2n2c(SCc3ccccc3Oc3ccccc3)nnc12 12643648 SCBHPRLJRFOVGF-UHFFFAOYSA-N 472.570 5.165 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2ccccc2Cl)cc1 12647714 UZLCUJAIRNVESX-UHFFFAOYSA-N 471.026 5.527 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(-c4cccnc4)n3Cc3ccccc3)cs2)c1 12754301 IBGRDFTWRQMLQD-UHFFFAOYSA-N 471.611 5.813 0 40 JKAB CCCn1c(SCC(=O)Nc2cccc(-c3csc(C)n3)c2)nnc1-c1cccc(C)c1 12819361 CYZFAUNUIUAWTB-UHFFFAOYSA-N 463.632 5.826 0 40 JKAB Cc1cc(C)c2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3ccc4c(c3)OCO4)c2c1 12896253 CHKBIHWZBQAJEN-UHFFFAOYSA-N 453.450 5.804 0 40 JKAB biogenic COc1cc(C(C)=O)ccc1OCC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 12909340 TXGZCVXZBUTIER-UHFFFAOYSA-N 451.331 5.346 0 40 JKAB O=C(CSc1nnc2c3ccccc3nc(C3CCCCC3)n12)N1CCc2ccccc2C1 13086085 KGHHQWNHSCKOTP-UHFFFAOYSA-N 457.603 5.002 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CNc2ccc(Cl)c(C(F)(F)F)c2)cc1 13137237 KFNXTEIBFSUIIE-UHFFFAOYSA-N 477.870 5.670 0 40 JKAB Cc1ccc(N[P@@]2(=O)C3=C(N4CCCCC4)CC(C)(C)CC3=NN2c2ccccc2)cc1C 13302889 FZGVXVMJWFOBFS-XIFFEERXSA-N 462.578 7.302 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500496 BLROLSQJAGKBBJ-XMMPIXPASA-N 492.693 5.738 0 40 JKAB O=C(CSc1nc(COc2ccccc2)nc2sc3c(c12)CCCC3)Nc1nccs1 13502666 DXISPFNVLVLICP-UHFFFAOYSA-N 468.629 5.336 0 40 JKAB Cc1nc(C)c(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)s1 13563591 RTMVXYFPJCIAFO-HSZRJFAPSA-N 459.571 5.053 0 40 JKAB COC(=O)C1=NN(c2ccccc2)[C@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 13658550 WQMOOORXYBRAHQ-RUZDIDTESA-N 474.973 5.514 0 40 JKAB CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 13787649 XYZIWRRLWQCUOS-QKDODKLFSA-N 486.568 5.098 0 40 JKAB CCOC(=O)CNC1(c2nnnn2[C@H](/C=C/c2ccc(Cl)cc2Cl)C(C)(C)C)CCCCC1 13943085 YAGFUBFBLKNNDJ-ZAHGZRRWSA-N 494.467 5.593 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)c1 14271384 KOYQLUZQENKVBT-UHFFFAOYSA-N 472.566 5.622 0 40 JKAB COc1cc(NC(=O)Cc2sc(-c3ccccc3)nc2-c2cccs2)cc(OC)c1OC 15542775 VCZFXQGZWXEJLP-UHFFFAOYSA-N 466.584 5.746 0 40 JKAB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nnc(SCc2ccc(Cl)cc2Cl)o1 15975067 QJKSTPSHQURWFF-GOSISDBHSA-N 480.417 6.477 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12 16019683 DHRSEGVMTCMNLR-UHFFFAOYSA-N 492.004 5.158 0 40 JKAB COc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccccc1Cl 16195772 SKSLWSTWOLQRBF-UHFFFAOYSA-N 499.836 6.504 0 40 JKAB CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 16610486 URIWPHXBYGBUJE-CYBMUJFWSA-N 457.393 5.948 0 40 JKAB CCOc1cc(CNCCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 16688444 CUTNKLJDYQJBJW-UHFFFAOYSA-N 474.826 6.413 0 40 JKAB CC(C)(C)c1cc(/C=c2\sc3nc(/C=C/c4ccc(Cl)cc4)nn3c2=O)cc(C(C)(C)C)c1O 16735162 NQVWRJFAPMCRDG-SYHWEURASA-N 494.060 5.823 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 16739512 CPYYMXAVMOHIBD-UHFFFAOYSA-N 457.577 7.559 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccc(OC)cc2)cc1 16789424 GOFKSXJHWUJIJV-UHFFFAOYSA-N 478.549 5.212 0 40 JKAB CCCc1cc(O)nc(SCc2nc(-c3cc(Br)ccc3OC)oc2C)n1 16840828 HDARZWAAAUNWCJ-UHFFFAOYSA-N 450.358 5.162 0 40 JKAB CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(Cl)cc23)Cc2ccccn2)cc1 17307974 PPZAJRWNJIVSBD-UHFFFAOYSA-N 479.049 6.365 0 40 JKAB CSc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc1 18156209 ZQKZWPWZSLAQMV-CYXNTTPDSA-N 466.562 5.613 0 40 JKAB Clc1ccc2c(c1)[C@@H](N1CCN(C(c3ccccc3)c3ccccc3)CC1)Cc1ccccc1S2 19370928 YZCDIXDREJEZKS-NDEPHWFRSA-N 497.107 7.496 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1cc(Cl)ccc1Oc1ccccc1 19930716 PHOWQSSXASGVMU-UHFFFAOYSA-N 470.978 5.144 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 20045651 WVDKTKNPCMATPJ-LBNVMWSVSA-N 493.072 6.631 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 20049959 QEMKUSIHEBEYQM-HHHXNRCGSA-N 494.657 5.411 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 20236209 BSRCRKBSHVLOMJ-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB O=C(NCCSCc1ccccc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 20239922 WSNQFTSYRBMKOH-UHFFFAOYSA-N 458.671 5.805 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 20459398 ROCASZRBDTZMQE-RUZDIDTESA-N 480.630 5.083 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c1 20528691 MHUOUKACMQQGTE-LVJXIGIWSA-N 483.612 5.478 0 40 JKAB CCCc1nnc2sc(-c3cccc(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)c3)nn12 20609700 DFLJLZZQOUSKAB-GFCCVEGCSA-N 476.389 5.518 0 40 JKAB CCOc1cc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc(OCC)c1OCC 20610930 YIEXGBLQBYDANT-UHFFFAOYSA-N 460.534 5.177 0 40 JKAB Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNCCc1ccccc1 20806227 UYDZUIFXHKWQKW-MUUNZHRXSA-N 460.621 6.477 0 40 JKAB CCn1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c(=O)c2cc(C(F)(F)F)ccc21 22236979 OIDZCBUERFBYFZ-UHFFFAOYSA-N 498.888 6.177 0 40 JKAB O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1occc1CS(=O)(=O)c1ccccc1 22285325 IIRJOTREWYFKBR-UHFFFAOYSA-N 472.975 5.207 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 22428121 RHGPZCJCXYVCIQ-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB CC(=O)c1ccc(N2CCN(Cc3csc(-c4ccc(C(F)(F)F)cc4)n3)CC2)c(F)c1 22516434 UNMXXDPLIKBHEY-UHFFFAOYSA-N 463.500 5.493 0 40 JKAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 22531338 AMADAFZMCZHXTH-JOCHJYFZSA-N 472.994 5.554 0 40 JKAB CC(C)C(=O)Nc1cccc(CNC(=O)c2ccccc2NC(=O)c2ccccc2Br)c1 24769211 YBQUIYSZWYVAHD-UHFFFAOYSA-N 494.389 5.226 0 40 JKAB COc1ccc([C@@H](CNC(=O)COc2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1 27746226 DSTDJHMXRMUHEQ-JOCHJYFZSA-N 479.374 5.266 0 40 JKAB O=C(c1cc(=O)c2cc(Br)ccc2o1)N(Cc1cccc2ccccc12)C[C@H]1CCCO1 27990838 IPRYSJOXIQVMFJ-HXUWFJFHSA-N 492.369 5.530 0 40 JKAB Cc1cc2oc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCCCC3)cc(=O)c2cc1Cl 28288424 OIEHENAIDGCLTM-HXUWFJFHSA-N 459.373 5.365 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCSCc3cccc(C)c3)c2)cc1 30754245 PBUMYDYBKLUQFU-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3Cc3ccc([C@@H](C)CC)cc3)CC2=O)cc1 31903475 PGAGDPGUBOSZLH-SQJMNOBHSA-N 451.614 6.681 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3cc(C)ccc3C)CC2=O)cc1 31903652 YVGRRJXXOPJXBD-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB Cc1cccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)c1C 33026380 PWJOFBIEMWWUHD-UHFFFAOYSA-N 464.978 5.901 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(Sc4ccc(Cl)cc4)o3)C2=O)o1 33716401 JTZJKOZMMVJWBW-LICLKQGHSA-N 475.931 5.700 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl)c1ccc(Cl)cc1 33785643 SEZJWGFIVJTQHU-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB CCOc1ccc(N2C(=O)N=C(O)/C(=C\c3cc(Cl)c(O[C@@H](C)CC)c(OC)c3)C2=O)cc1 34839338 IDKCGQIELURGMT-BGARDKSCSA-N 472.925 5.431 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C\c1ccc(-c2ccccc2Cl)o1 35645980 JNLSTNLZKVTCRJ-ZDLGFXPLSA-N 483.298 7.164 0 40 JKAB COC(=O)C[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]2[C@]1(C)CC(=O)OC 36371221 NTAQGWHZPYUDNV-PAGPKXDGSA-N 462.715 7.050 0 40 JKAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N(c1ccc(Nc2ccccc2)cc1)C(C)C 40157882 JLBYJDCHOLLCEA-UHFFFAOYSA-N 496.537 5.878 0 40 JKAB CCC(CC)n1c(COc2ccccc2Cl)nnc1SCC(=O)c1c[nH]c2ccccc12 40160851 ZAIIRCCPIHWPHS-UHFFFAOYSA-N 469.010 6.328 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(F)cc2)cc1 44087031 LPNIYIVDVUEHHL-UHFFFAOYSA-N 467.953 6.071 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccc(Cl)cc2C)cc1 44802790 ODCJHJBXHKNQPY-UHFFFAOYSA-N 489.062 5.061 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)N[C@@H](C)c5ccc(F)cc5)C4)nc23)cc1 49421300 YOTSNBJZKCNDCP-PXNSSMCTSA-N 490.604 5.193 0 40 JKAB COc1ccc(Cn2c(SCc3ccc(C(C)C)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 49421662 PQYMIUOFYJEIIY-UHFFFAOYSA-N 495.648 6.864 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nc3ccsc3c2=O)c(C)c1 57488577 FMZHJMXIWBKGPL-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB CC(C)N(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCCN2C(=O)OCc2ccccc2)cn1 72214888 VVUKUCPYZDYJBT-QFIPXVFZSA-N 453.583 6.095 0 40 JKAB C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1cccc(O)c1)CC(=O)O3 85874691 YMBWRXAYJBJLRR-HBBKYLCWSA-N 464.514 5.021 0 40 JKAB O=C(N[C@@H](CCc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749205 ADVWUSYRLJIBFA-SFHVURJKSA-N 491.412 5.307 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C[C@H]1C(=O)O 95933338 QGMNTKNSMLYTKS-IMAKZUSESA-N 470.694 6.269 0 40 JKAB Cc1ccc(OC(=O)[C@@]23C(=O)Oc4ccccc4[C@H]2[C@@]3(C)C(=O)c2ccc(Br)cc2)cc1 100196088 YNTDZWIQRRWQNG-OUIFVKKZSA-N 491.337 5.255 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)C(c1nc3ccccc3s1)=C(c1ccccc1)N2 102152263 RKJDUPAEARQCQH-HHHXNRCGSA-N 497.627 7.311 0 40 JKAB O=C1/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)NC(=S)N1C1CCCCC1 105017830 XCKOMWMWNBUSRB-BKUYFWCQSA-N 461.414 5.963 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cc(Br)c(O)c(Br)c3O)C2=O)cc1 106704295 KZUYAPBNORFPIY-QPEQYQDCSA-N 499.180 5.168 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc5c(cc4c3N)C[C@@H](C(C)(C)C)CC5)CC2)cc1 215758926 TYCIUMPAYUAPJH-FQEVSTJZSA-N 490.673 5.195 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 216284171 BWUVYMAMGXYQGM-SANMLTNESA-N 488.609 6.054 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)N[C@@H](CC(C)C)c3ccccc3)cc2)S(C)(=O)=O)cc1C 216491786 CLWVCJHNNZWTJP-MHZLTWQESA-N 478.658 5.787 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)cc1 222596111 WLBYEOQPENCBNZ-UAPYWLNTSA-N 460.599 5.554 0 40 JKAB CSc1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1NC(=O)C(C)C 222876350 CUQJVRCROGBKLC-UHFFFAOYSA-N 491.075 5.007 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223257911 RZPIJXHZRWZUIH-DEOSSOPVSA-N 452.639 5.393 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C(C)C 223310518 SUNHPSLKSZVGSC-LJQANCHMSA-N 495.085 5.512 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 223348548 MVIQUVHRKBFQQK-ABYGYWHVSA-N 486.656 5.709 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 223393774 OZWBPRZSMCIGJJ-JOCHJYFZSA-N 461.071 5.685 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1Cl 223425266 YBLZLAKNZPAIRI-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223428407 ZJEBGORCXGPVNH-NDEPHWFRSA-N 477.048 6.205 0 40 JKAB CC(C)OCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223492385 PMAAVWRRYKKEBQ-MUUNZHRXSA-N 476.592 5.070 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223597271 BJCQICZUVFNZGX-NDEPHWFRSA-N 456.630 5.932 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 223685094 RCSONUVORCABBC-XMMPIXPASA-N 499.438 5.457 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 223703817 ZIJBZWCMUDFLEZ-RUZDIDTESA-N 454.680 5.569 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 223711769 HTSPIBGBDBYOJX-CUNXSJBXSA-N 492.660 5.781 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 223852306 XGMOKLAZQDFYLF-QFIPXVFZSA-N 465.421 5.404 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3C)cc2Cl)C1 224136555 JWKGSRHJZZLOFR-GEUPUMGHSA-N 480.081 5.733 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 224151577 GZTXULAHRWETOB-MHZLTWQESA-N 492.660 5.534 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224287561 CBCRAEXLWQLZLT-MHZLTWQESA-N 486.656 5.545 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224448100 VMDAAJXCUFRXQY-RPWUZVMVSA-N 463.965 6.620 0 40 JKAB COc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1 224475860 RIXIMMXAMMPWHN-HSZRJFAPSA-N 472.629 5.407 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c2ccccc2O1 224483611 ZXOSODYIMIINGN-NRFANRHFSA-N 479.042 5.085 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 224489539 SCGSQLBYDMTRQE-JOCHJYFZSA-N 481.851 6.056 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(OC)c2)cc1COc1ccc(-c2ccccc2)cc1 224555813 MTGDESUZMCLTGZ-UHFFFAOYSA-N 453.538 6.592 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)c(C)c1 224601499 LWMFPZOWAFILEB-MUUNZHRXSA-N 472.629 5.021 0 40 JKAB CC(C)(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1 224633123 JSQWHZZQWIIZBZ-UIOOFZCWSA-N 468.626 6.608 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224644556 UGASWDZQPDSIFE-LJQANCHMSA-N 459.055 5.688 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 224701709 YQULKPIAOOKUEB-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 224775730 RKGOEPYZJRFXDU-QFIPXVFZSA-N 481.489 5.806 0 40 JKAB CN(c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224868459 VIDNELPKZPDAQM-UHFFFAOYSA-N 484.883 5.316 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 224898835 NWTXNFONHVPHPG-QGZVFWFLSA-N 485.477 5.906 0 40 JKAB COc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224904488 OJUDEGKRKWUWOM-KRWDZBQOSA-N 493.431 5.247 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)ccc1Br 224919238 VZTKLKMBBKOSSH-GOTSBHOMSA-N 490.430 5.515 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(Cc2ccccc2)CC1 224963549 YFWFKZRVYZXXSP-UHFFFAOYSA-N 457.961 5.620 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nnc(SCc2c(F)cccc2Cl)s1 224983353 KLSYSSRYYXMSFU-UHFFFAOYSA-N 469.994 6.471 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 225188056 KOURWIGJXWVWKE-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1C 225279378 IIFLFHYSYVPHFI-RRPNLBNLSA-N 498.608 5.412 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225306850 MPJSCRHTXFIVLC-FQEVSTJZSA-N 490.258 6.176 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 225309191 BAMGODDNCVRZDD-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 225329345 MBBKSCHELZOPKB-OAQYLSRUSA-N 495.447 5.277 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCC 225540155 NBDJMHLQMJHGMV-QFIPXVFZSA-N 459.428 5.105 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225633551 GBXBWOXSXRWWLT-SKCUWOTOSA-N 491.075 6.584 0 40 JKAB Cc1ccc2c(c1)[C@H](NC(=S)Nc1cccc(C(=O)c3ccc(C(C)(C)C)cc3)c1)CC(C)(C)O2 225675429 UNYWXXOBEKSWDP-RUZDIDTESA-N 486.681 7.112 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 225685946 WYIBDCUHIJCNBR-WZONZLPQSA-N 463.449 5.875 0 40 JKAB CCC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(Br)ccc2O)C1 257208612 BMWLGRRNHAKVTK-QKNQBKEWSA-N 452.776 5.686 0 40 JKAB Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)n1 257218919 DEVQIYUIFTVPGB-DEOSSOPVSA-N 471.601 5.323 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4cnccc34)CC2)cc1NCc1ccncc1 257264000 LSKWPFOQHHYPFY-HSZRJFAPSA-N 464.613 6.035 0 40 JKAB COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(OC)(OC)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C 257349989 TYQHGEKPIMDGRE-NZOFPXHHSA-N 492.697 5.765 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O 257808144 ZZTYPLSBNNGEIS-BQHPYWPHSA-N 472.710 6.204 0 40 JKAB endogenous,in-man O=C(NCc1ccc(F)c(F)c1)c1nc(-c2cnc(NCc3ccccc3)s2)n2ccccc12 306141436 VWDKEIWKXMKKMM-UHFFFAOYSA-N 475.524 5.278 0 40 JKAB Cc1cccc(NC(=O)COc2cccc([C@@H]3SCC(=O)N3c3ccc(Cl)cc3)c2)c1 408553534 AFMSWAMZLYCHFL-DEOSSOPVSA-N 452.963 5.445 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccccc1C 408557101 LAQJSTWCARUVLI-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1c(Cl)cccc1Cl 408562639 RCCPNKTWMWMLAN-UHFFFAOYSA-N 491.396 5.071 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1Oc1ccccc1 408587553 DYMKKOWQYKQJBJ-UHFFFAOYSA-N 490.556 5.448 0 40 JKAB CC(C)Oc1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 408610500 RLODXWBIHYPBEI-HHHXNRCGSA-N 460.599 5.543 0 40 JKAB CC(C)Oc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408622147 BBFOCPHPDNHVOX-UHFFFAOYSA-N 493.412 5.615 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)Cc1ccc(Cl)c(Cl)c1 408624397 UAMYBPUIDVEDCF-UHFFFAOYSA-N 479.385 5.186 0 40 JKAB O=C(O)/C(=C/c1cc(Br)c(O)c(Br)c1)Sc1nc2ccccc2[nH]1 408632629 FYRAROKQGAXWSX-QPEQYQDCSA-N 470.142 5.011 0 40 JKAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)CCCC1=O)c1ccc(Cl)cc1Cl 408662319 XUHXLXVTVHPCKB-UHFFFAOYSA-N 488.154 5.079 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1 408672798 WZRBOKHHMKZOAR-UHFFFAOYSA-N 475.342 5.768 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCc2ccc(Cl)cc2Cl)cc1 408674985 FQOAOJLHJGKYDA-UHFFFAOYSA-N 453.325 5.421 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)c3)C(=O)[C@@H]2C1 408676412 DASRBJHYGQSQGR-LOSJGSFVSA-N 452.510 5.577 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(NC(=O)c5ccc(C)cc5)cc4)cc3)C(=O)[C@@H]2C1 408682918 LRQXCELMDZRCCM-CLJLJLNGSA-N 493.563 5.345 0 40 JKAB Cc1ccc(C(=O)C[C@@H](c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408688689 WRMYWIAGDZFVKL-QHCPKHFHSA-N 457.389 5.854 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccccc3C)n2)cc1 408695632 RSXRAFYJWBVPIQ-UHFFFAOYSA-N 477.362 5.656 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 408698000 KVOISLGKEKYMQC-UHFFFAOYSA-N 467.298 5.097 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc(-c2cccc3ccccc23)n(-c2ccccc2)n1 408724402 JUBVTCJNRJLPHI-UHFFFAOYSA-N 468.354 6.707 0 40 JKAB COc1ccc(OC)c(COc2ccc(/C=C3\S[C](Nc4ccccc4F)NC3=O)cc2)c1 408800304 LTRXUTCPSDKUGJ-UHFFFAOYSA-N 465.526 5.185 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc(C)c4)c(OCC)c3)C(=O)O2)cc1 409002812 AZYRELIKQCEABI-BWAHOGKJSA-N 499.563 6.136 0 40 JKAB COc1ccc(NCc2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)cc1 409118590 OLKBKKUKAQHCJQ-UHFFFAOYSA-N 495.186 6.550 0 40 JKAB Fc1ccccc1COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1Br 409118764 OAQJHFVWGJSGJK-UHFFFAOYSA-N 478.361 7.572 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c(Br)cc1OC 409126678 MLZCTHXQBCGQER-DEDYPNTBSA-N 476.392 5.526 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)c1 409174992 XJTDVWXYPAGWAI-UHFFFAOYSA-N 479.433 5.864 0 40 JKAB CCOc1cc(CNc2ccc(F)cc2)cc(Cl)c1OCc1ccc(Br)cc1 409198648 JCIUYBYIULZIFQ-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB O=C1N/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N1Cc1ccccc1 409236369 FMMSTZJEOPHBCF-WOJGMQOQSA-N 457.711 5.455 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)C1=O 409347701 NBPGFUICLCCYNT-UDWIEESQSA-N 458.967 5.537 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2C)cc1C 409408991 FNUTUXPFGXNULY-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB O=C(O)c1ccc2c(c1)CN(Cc1ccc(F)cc1)CCCCCCCN2C(=O)c1cccnc1 643583864 DNPDXVUZIQJXLY-UHFFFAOYSA-N 475.564 5.532 0 40 JKAB ClC(Cl)(Cl)COB(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl 1083812463 DHOHKUULWWCWOR-UHFFFAOYSA-N 456.000 5.132 0 40 JKAB COc1cccc(NC(=O)N2CC[C@H]3CC(=O)Nc4cc(-c5cccnc5)ccc4OCC[C@H]3C2)c1 1534646069 AAHGKDXCRMMNMA-UNMCSNQZSA-N 486.572 5.039 0 40 JKAB COc1ccccc1-c1cccc(C[C@]2(C(=O)NC3CCN(Cc4ccccc4)CC3)CCCO2)c1 2037834446 GCFHKBHTLHBQOG-HKBQPEDESA-N 484.640 5.235 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(=O)(=O)c2ccccc2)c1 779776 MKKPPTRMBUBZJE-UHFFFAOYSA-N 485.609 5.123 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)n3nc(-c4ccccc4)cc3-c3ccccc3)CC2)cc1 1059702 BANKTPZLHPMQRN-UHFFFAOYSA-N 485.609 5.267 0 40 JKAB COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@@H](C)CC5)cc1 1339598 DAJUHNZIYIQQAT-ZDUSSCGKSA-N 479.631 5.081 0 40 JKAB COc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1 1339710 JBOWXUNXWZJJGT-UHFFFAOYSA-N 488.613 5.110 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)cc1 1446365 GSWCBNRKRCOMRI-UHFFFAOYSA-N 451.548 5.727 0 40 JKAB CCOc1ccc(NC(=O)c2c(C)nc(-c3ccccc3)nc2Nc2ccc(Cl)cc2)cc1 1610198 DXPRMGZIMHHBDN-UHFFFAOYSA-N 458.949 6.500 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccccc2)n1Cc1ccccc1)-c1ccccc1CC3 1800544 SHDSCTDCBCPBNM-UHFFFAOYSA-N 466.631 6.564 0 40 JKAB Cc1cc(Oc2coc3cc(OC[C@H](O)CN(C)Cc4ccccc4)ccc3c2=O)cc(C)c1Cl 1811016 AZGZIBHELOPTBC-OAQYLSRUSA-N 493.987 5.727 0 40 JKAB CCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(C(F)(F)F)cc3)cc12 1828767 LIKUMGGUDTWVKA-UHFFFAOYSA-N 457.242 6.278 0 40 JKAB biogenic COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)cc12 1888045 OKSSHUONXVKHAZ-UHFFFAOYSA-N 488.161 6.193 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)COc2cc(C)cc(C)c2)sc(C)c1-c1ccc(Cl)cc1 1979656 YKAJGPFBNNOLHL-UHFFFAOYSA-N 457.979 6.188 0 40 JKAB CCOC(=O)c1ccc(Oc2coc3cc(OCC(=O)c4ccc(OC)cc4)ccc3c2=O)cc1 2107866 LDLHRCZPCCEANG-UHFFFAOYSA-N 474.465 5.032 0 40 JKAB biogenic O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1CCc1ccc(Cl)cc1 2120999 UOAHWDOXMPYLPD-SVBPBHIXSA-N 498.026 5.333 0 40 JKAB biogenic CCCOC(=O)c1ccc(N2COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)cc1 2123068 KPCDMJOYONICED-UHFFFAOYSA-N 469.537 5.616 0 40 JKAB biogenic O=C(O)[C@@H]1CCc2sc3nc(SCc4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c3c21 2180944 OECYVHHXBSYYHR-MRXNPFEDSA-N 468.987 5.507 0 40 JKAB CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3C[C@@H](C)C[C@H](C)C3)c2cc1OC 2211253 QKFBFCBMHAUXAE-IRXDYDNUSA-N 451.567 5.204 0 40 JKAB CC(C)Cc1nc2sc3c(SCc4ccc(OC(C)C)cc4)ncnc3c2c2c1CCC2 2235335 LUTAKZMGLDBNKY-UHFFFAOYSA-N 463.672 7.006 0 40 JKAB CCc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccc(C)cc2)CCCC3)cc1 2348051 ASNQWIYNYDZCKH-UHFFFAOYSA-N 473.620 7.534 0 40 JKAB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccc(Cl)c1 2363167 JXDXOZNVHPWHBM-UHFFFAOYSA-N 461.296 5.539 0 40 JKAB O=C(Cc1ccccc1)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@H](c1ccc(Cl)cc1)N2 2413377 XAFRWMZQANWLOB-YADHBBJMSA-N 461.928 5.398 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccc(C)cc2)cc1 2444858 KJBQCKKGUWOIHW-UHFFFAOYSA-N 456.615 6.207 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccc(OC)cc1 2449440 YUJJAGORBIYAAL-UHFFFAOYSA-N 474.586 5.283 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](NCc1ccc2c(c1)OCO2)c1ccccc1 2662624 WHCOYLDMFNXXJM-NRFANRHFSA-N 462.855 5.557 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cccc4C)n2)Cc2ccccc2O3)cc1 2691151 BNFNDJSIFXORAC-UHFFFAOYSA-N 467.594 6.496 0 40 JKAB Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Oc3ccccc3)c2)nc1 2703431 LRURJDVBCFMMKM-AREMUKBSSA-N 460.489 6.039 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)cc1 2719955 WEGAXVMJJCQSBP-UHFFFAOYSA-N 469.607 5.093 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)c2C(=O)OC)C1 2752857 FTOAOQLJNGQRML-ZDUSSCGKSA-N 470.418 6.154 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3011166 NZMRGRKTRWFZPA-DJJJIMSYSA-N 494.857 5.186 0 40 JKAB Cn1nc(C(F)(F)F)c(CS(=O)(=O)c2ccc(Cl)cc2)c1Oc1cccc(C(F)(F)F)c1 3049190 WXQCXPBSVOGWKN-UHFFFAOYSA-N 498.832 5.877 0 40 JKAB CN(Cn1nc(-c2sc3ccccc3c2Cl)n(-c2ccccc2)c1=S)C1CCCCC1 3231285 NMSZHLZDKOHOKZ-UHFFFAOYSA-N 469.079 7.160 0 40 JKAB O=C(c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1)N1CCc2ccccc21 3261678 WETORWKIDSOHRO-UHFFFAOYSA-N 484.577 5.269 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ccc(OC(F)F)cc1 3271220 OZQJIAJJXXIGEK-UHFFFAOYSA-N 454.454 5.360 0 40 JKAB COc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2CCc2ccccc2)cc1 3272548 KIVLHUHWMAIWSC-UHFFFAOYSA-N 470.425 6.796 0 40 JKAB Cc1occc1-c1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)n1-c1ccccc1 3432445 SZQKQZAPXLNIND-JOCHJYFZSA-N 490.560 5.288 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 3644876 BXYFOZJCYNMJGB-RUZDIDTESA-N 466.990 5.418 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4cccc(F)c4)ncnc32)cc1 3660260 YDAUCYOKKULAHP-UHFFFAOYSA-N 455.558 6.918 0 40 JKAB C(=c1/c(-c2ccccc2)nn2c1nc1ccccc12)\[C@H]1C(c2ccccc2)=NN2c3ccccc3N[C@H]12 4107444 UEUUCWMOVICBNK-QSQGQILZSA-N 478.559 5.341 0 40 JKAB COc1ccccc1NCCC(=O)OCC(=O)Nc1ccc(N(c2ccccc2)C(C)C)cc1 5944702 WCMGFCHZWXECFG-UHFFFAOYSA-N 461.562 5.226 0 40 JKAB CCN(CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 6078223 YVNAYGYJRHUTCN-UHFFFAOYSA-N 450.652 5.076 0 40 JKAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2C)c2sccc23)cc1 8589418 UOPZPMWRPOYTGL-UHFFFAOYSA-N 463.588 5.095 0 40 JKAB COc1cccc(CSc2nc3n(n2)[C@@H](CC(C)C)C(C(=O)Nc2ccccc2C)=C(C)N3)c1 8607228 NUBHLJPMNIYDKP-QFIPXVFZSA-N 477.634 5.813 0 40 JKAB O=C(CSc1nc2sccc2c(=O)n1-c1ccccc1)Nc1ccc(N2CCCCC2)cc1 8721307 KXSLQDGVRUFLAY-UHFFFAOYSA-N 476.627 5.168 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)cc1 8752311 VLEHQSKFBWOTLN-QFIPXVFZSA-N 496.611 5.397 0 40 JKAB COc1ccc(OCCCn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1 8753348 GJEHCABOQWZQLO-QFIPXVFZSA-N 455.558 5.030 0 40 JKAB CC(C)(C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 8833286 DWDOXVMNXJQDES-RMKNXTFCSA-N 489.424 6.783 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](CC3CCCCC3)N1C(SCc1ccc(F)cc1)=N2 8873490 VMBZMIJYTHGCDJ-NRFANRHFSA-N 481.593 5.705 0 40 JKAB O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)/C(=C/c1cccs1)c1cccs1 8880598 MRBMTUUKCSMRCZ-SFQUDFHCSA-N 476.604 6.059 0 40 JKAB Cc1cccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2C(F)(F)F)Cc2ccco2)c1 8881644 AWSHMSGFXZVIOT-UHFFFAOYSA-N 486.899 5.090 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(I)cc3)sc2c1 8903138 OVLGUDXZCLLQJJ-UHFFFAOYSA-N 480.327 5.110 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(C(C)C)cc3)sc2c1 8903294 ZRNHLQVPPGPTAV-UHFFFAOYSA-N 455.605 5.503 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2cccc(Br)c2)o1)c1ccc2c(c1)CCCC2 8966404 FLBQNVWYLYCPJM-CQSZACIVSA-N 472.408 5.347 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1 9008403 MNCKKNOJCPHPIY-AHKZPQOWSA-N 491.429 7.214 0 40 JKAB COc1ccccc1C(=O)Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c12 9057204 JXVMKWJSRVCCPD-UHFFFAOYSA-N 469.591 6.770 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 9111681 DBPMFJTXBWXPAT-HOTGVXAUSA-N 451.571 5.182 0 40 JKAB C[C@@H](c1nnc(SCc2nc3ccccc3s2)n1-c1ccc(F)cc1)N1CCCCC1 9125878 CSXISYYYHSLHOT-INIZCTEOSA-N 453.612 5.855 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)c3ccc4c(c3)OCO4)n2C2CCCCC2)c1 9127054 ZREQENANZAQBNE-UHFFFAOYSA-N 480.590 5.108 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1 9215620 VSGWMQRXIBRENZ-HSZRJFAPSA-N 457.493 5.634 0 40 JKAB Clc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@H]3c1ccccc1 9216326 YJCBUQWAWDIQSO-HSZRJFAPSA-N 460.924 6.884 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)c(C)c1 9238351 IZQFLZVMKBRDJT-FCHUYYIVSA-N 459.550 5.099 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3OC)nnc2-c2ccc(C)cc2)cc1 9307896 PAPBOXUTNRPESA-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nnc2-c2ccccc2)cc1 9309464 AKGQKIBGGABJGW-UHFFFAOYSA-N 490.585 5.081 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc(Br)s1 9354743 AATWKMIGYRVINX-UHFFFAOYSA-N 469.385 6.117 0 40 JKAB Cc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)cc1C 9374835 QTEBNKLBFZFRFH-UHFFFAOYSA-N 452.598 6.598 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)c1ccc(NS(C)(=O)=O)cc1 9377557 NHLBYPOPKITMPF-INIZCTEOSA-N 463.584 5.032 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1cn(Cc2ccc(F)cc2)c2ccccc12 9394377 PXJSPENAZVSFIJ-UHFFFAOYSA-N 454.954 6.222 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc5c(c4)NC(=O)[C@H](C)O5)c23)cc1 9449124 PVNSQHMBHHAOCD-AWEZNQCLSA-N 476.583 5.117 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccccc1 9478775 AYOPOLLLXCLXSD-BJKOFHAPSA-N 473.001 6.522 0 40 JKAB COc1ccc2[nH]cc(CCn3c(SCc4ccc(F)cc4)nc4ccccc4c3=O)c2c1 9482814 SJIVXJPIRKIERG-UHFFFAOYSA-N 459.546 5.561 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12 9594908 QGOMNPDSRLVWKX-UHFFFAOYSA-N 491.400 5.779 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NCc1ccc(-c2ccc(Cl)cc2)o1 9634943 COUHLLVPADNGKB-UHFFFAOYSA-N 464.978 5.467 0 40 JKAB CC[C@H]1CCc2sc(-c3nnc(S[C@@H](C(=O)NC4CC4)c4ccccc4)n3C)cc2C1 9669438 WJWAMJFKMDZOMS-YCRPNKLZSA-N 452.649 5.171 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1cccc(OC)c1 9674340 URWCPHDKNFKOFE-XZOQPEGZSA-N 484.581 5.177 0 40 JKAB Cc1cccc(C)c1Nc1sc(C(=O)c2ccc(F)cc2)c(N)c1S(=O)(=O)c1ccccc1 9824578 HSLINRNNXZFPLY-UHFFFAOYSA-N 480.586 5.894 0 40 JKAB CN1C(=O)C(Sc2nnc(NC[C@@H]3CCCO3)s2)=C2CCCC[C@]21c1ccccc1Cl 9995190 OQTTTYPXQDLPAT-FPTDNZKUSA-N 477.055 5.070 0 40 JKAB COc1cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCc1ccccc1 10040134 JHRONKLQULETRU-UHFFFAOYSA-N 452.506 5.981 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 10111814 QKTJPDNFYCFINM-OAQYLSRUSA-N 494.657 5.456 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10313850 GINGWDDCBZVAHD-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCCC4)cc3)cc2)cc1C 10328870 OSPZMTQGRWDBTO-UHFFFAOYSA-N 477.630 5.342 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCSCc3ccc(Cl)cc3)c2C)cc1 10367281 HLPRLACUWNGVDD-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N(CC)CC)cc4)n3)oc12 10749359 JSNKNZGHCMLEEG-UHFFFAOYSA-N 499.614 5.238 0 40 JKAB O=C(Oc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN32)cc1)c1ccccc1 11990367 CLUUHPSFYJUGHZ-ZEQKJWHPSA-N 470.912 6.395 0 40 JKAB Cc1ccc(N2C(=O)[C@@H](C)S[C@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1C 12462218 SJAQXVUKVHSZLR-WXTAPIANSA-N 463.002 5.825 0 40 JKAB COc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2ccc(C)c(C)c2)cc1 12462278 VAFPYGOKILKHQC-UHFFFAOYSA-N 469.588 7.751 0 40 JKAB Cc1cc(C)c(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c(C)c1 12483217 HERIXPBJEYOTGU-MUUNZHRXSA-N 474.670 6.439 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)N(C)[C@H](C)c3nc4ccccc4s3)s2)c1 12557988 SHIFZPRKGUKOJT-CQSZACIVSA-N 455.634 5.512 0 40 JKAB CC1(C)C[C@]2(C[C@@H](c3ccccc3Cl)c3cc(Cl)c(OC(=O)C4CC4)cc3O2)NC(=S)N1 12635325 BRCMTJVECMCAKS-UPCLLVRISA-N 491.440 5.566 0 40 JKAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCC[C@@H]1c1ccccc1 12845100 SMXJIABBRQTHRS-LAUBAEHRSA-N 475.639 5.637 0 40 JKAB COc1ccccc1NC(=O)c1cc(S[C@@H](C(=O)NC2CC2)c2ccccc2)nc2ccccc12 12903122 LNYXUPGFNMKZCP-AREMUKBSSA-N 483.593 5.608 0 40 JKAB Cc1cc(-c2cc(C(=O)N3CCC(C(=O)c4ccccc4)CC3)c3cnn(C(C)C)c3n2)c(C)s1 12999595 GNDILGDKGINFSE-UHFFFAOYSA-N 486.641 6.093 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13032205 FUUPRKXMVDIHIP-SANMLTNESA-N 487.604 5.029 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(Br)s1 13072348 RZGFRXVPGXOKFY-UHFFFAOYSA-N 460.378 5.385 0 40 JKAB CN(Cc1ccsc1)C(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 13164659 OZABQDDUPHMQLI-UHFFFAOYSA-N 466.607 5.139 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)c1 13497987 FXEHTNVXLGSHQF-AREMUKBSSA-N 462.615 5.441 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499656 KUYDXFWCLKKPPI-SANMLTNESA-N 496.615 5.316 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4cccc(Cl)c4)cc3c2)S(C)(=O)=O)cc1 13584182 SMGALALFFZAVPQ-UHFFFAOYSA-N 485.030 6.082 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1cccc2ccccc12 13596732 DFOOCTZQRWWJOD-DSNGMDLFSA-N 454.913 5.544 0 40 JKAB CC[C@H](C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 14269764 CZAYWZNGOBUDTE-VOMSXAGXSA-N 473.425 7.293 0 40 JKAB O=C(Cc1ccccc1)NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14270467 ZRYRYVGNGLGIGH-UHFFFAOYSA-N 472.422 6.326 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)cc3)oc2c1 14270608 XYDUCVUJWGZEBF-UHFFFAOYSA-N 456.354 6.237 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Cl)c(Cl)c2)CC1 14291146 FBSSNSQTIXCSCW-UHFFFAOYSA-N 454.785 5.204 0 40 JKAB CSCC[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCc2c(Cl)cccc2Cl)o1 16001885 UGUZGHCJWXEZOI-CQSZACIVSA-N 464.440 5.988 0 40 JKAB O=c1oc(-c2ccc(-c3nc(O)c(C4CCCCC4)c(=O)o3)cc2)nc(O)c1C1CCCCC1 16429671 WEFBOPLTPBZZMX-UHFFFAOYSA-N 464.518 5.224 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)CC1 16695648 FLICNTHYZNXDGF-MUUNZHRXSA-N 490.531 5.013 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccsc1-c1nc(-c2ccc(Br)cc2)no1 16846887 GMLWJLFFVWGHRE-UHFFFAOYSA-N 476.377 5.053 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(Cl)cc3)no2)cc1C 16846908 SZZCWXUYGKAEKF-UHFFFAOYSA-N 459.980 5.560 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)c3csc(-n4nc(C(C)(C)C)cc4C(F)(F)F)n3)c2c1 16957298 GMGFJKBYPRPQSP-UHFFFAOYSA-N 491.539 5.108 0 40 JKAB O=C(CSc1nc(O)c2cnn(-c3ccc(Cl)cc3)c2n1)Nc1cccc2ccccc12 17201171 MXGAVIYWPFYBJD-UHFFFAOYSA-N 461.934 5.059 0 40 JKAB COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 18007946 XQOMMHZCPXMMNP-VJBWXMMDSA-N 499.350 5.062 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 19801992 UVZUFUGNHDDLRQ-VMTHCRRCSA-N 490.772 9.253 0 40 JKAB biogenic,in-vitro O=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19881729 RRKBLPKQJBPGOV-UHFFFAOYSA-N 493.390 5.647 0 40 JKAB COc1ccc(Br)cc1CN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 19889326 SQRJNNLFOCKJRZ-UHFFFAOYSA-N 465.391 5.083 0 40 JKAB COCCCn1c(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs/c1=N\c1ccccc1 19898558 WRYLXRCVONOEON-QPLCGJKRSA-N 485.675 5.050 0 40 JKAB Cc1oc(-c2ccc(Cl)cc2)cc1-c1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1 19910177 ZJNFOFHSGVBJQR-UHFFFAOYSA-N 460.868 6.760 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)C2CCCCC2)c(C)c1 20013449 QFAXYNVFWKTHMY-FQEVSTJZSA-N 477.070 5.466 0 40 JKAB CCc1c(C)sc2[nH]c(=S)n(-c3nn(Cc4ccc(Cl)cc4)cc3Br)c(=O)c12 20191582 LBWJBNKUMLEXCP-UHFFFAOYSA-N 495.855 5.641 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4OC)cc3)nc2c1 20314125 KNCPDYJWCSDUBL-MRXNPFEDSA-N 459.571 6.144 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1OC 20492565 NNJHTHUMBGVNJR-ZDUSSCGKSA-N 460.448 5.541 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 20492988 NLQJLPCZMXIVTO-FQEVSTJZSA-N 466.603 5.302 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3c(-c4ccccc4)csc3n2)cc1 20583322 CTEUHFUFYSNLDU-UHFFFAOYSA-N 499.617 5.976 0 40 JKAB CCCc1c(-c2ccccc2)nc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)[nH]c1=O 20634929 YMQYIRNRWNMDDZ-UHFFFAOYSA-N 467.960 6.397 0 40 JKAB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3Cl)nc(N3CCCCC3)n2)cc1 21964351 AUCYBCHELOPJHZ-ZMOGYAJESA-N 487.351 5.267 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Br)c1OCc1ccccc1 22110011 PBFRHZYKBQXEKU-UHFFFAOYSA-N 497.418 5.701 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccccc1Oc1ccccc1 22248989 ZEIGSHXGHHXQHT-UHFFFAOYSA-N 488.993 5.180 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22311567 PNNAMCXCKMWFKM-HSZRJFAPSA-N 487.021 5.120 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3n2)cc1 22715889 UTLBJQHRCABXGF-UKTHLTGXSA-N 479.411 7.030 0 40 JKAB CCCN(Cc1ccccc1)C(=O)[C@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 24325246 FREFNCYQCHXJGN-SFHVURJKSA-N 477.655 5.712 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccc(F)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 27299794 AKBSTYQCRNBGPI-UHFFFAOYSA-N 463.556 7.111 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4ccc(C(C)(C)C)cc4)ccc3o2)cc1OC 27527870 PCYJZQMYMKTLJJ-UHFFFAOYSA-N 460.530 5.827 0 40 JKAB O=C(CSc1oc(-c2ccccc2)nc1-c1nc2ccccc2s1)Nc1ccc(F)cc1 27562151 KRJPIQOCHYHYMJ-UHFFFAOYSA-N 461.543 6.488 0 40 JKAB O=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)C(c1ccccc1)c1ccccc1 27916990 CBLQVABSRHEEHB-UHFFFAOYSA-N 464.338 5.604 0 40 JKAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3cccs3)N3CCCCCC3)no2)cc1 28296173 YVQWUMPQSORRIW-QHCPKHFHSA-N 467.635 5.785 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(F)c(Cl)c3)c2c1 32985763 NDHPFLODUQFJFZ-UHFFFAOYSA-N 478.907 5.889 0 40 JKAB CCc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(C)c4)sc3c2)cc1 33018949 MKPVQJXKBQGWBR-UHFFFAOYSA-N 476.627 6.542 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2nc(SCc3ccc(Cl)cc3)nc2N1 33085587 ZIRQVJOQMYEADE-HSZRJFAPSA-N 488.016 6.151 0 40 JKAB Cc1ccc(C(=O)O)cc1N1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S 35039288 NUBBSLQCCIUWBJ-LPYMAVHISA-N 496.009 6.331 0 40 JKAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@H](c2ccc(Cl)cc2)[C@H]2CSCN21 35374544 RJGKIQRTYIVUHE-ANNHOSHMSA-N 490.028 5.116 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)cc12 36385538 MMARMJHRPSANCC-LKUPVBHCSA-N 454.592 5.556 0 40 JKAB Cc1c(-c2nc(-c3ccccc3Cl)no2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12 38487766 MRKBJABXJRPUKA-UHFFFAOYSA-N 471.966 5.676 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 38652875 SKNBUJGJCFAOFN-UHFFFAOYSA-N 470.494 5.033 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)COc4c(C)cc(Cl)cc4Cl)c3)oc2cc1C 40717286 BZUMJZZNBJRELD-UHFFFAOYSA-N 469.368 7.053 0 40 JKAB COc1cccc(OCCOc2c(Cl)cc(/C=C3/N=C(c4cccc(C)c4)OC3=O)cc2OC)c1 41108849 DMJGHPJYGXGNLY-OEAKJJBVSA-N 493.943 5.468 0 40 JKAB O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317327 QPQRHXAGHAISLB-UHFFFAOYSA-N 497.728 6.380 0 40 JKAB CCOC(=O)N[C@@H]1CC[C@H]2[C@H](C(=O)N(c3ccccc3)c3ccccc3)[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]2C1 59202958 QIHOOQHZKUMXOB-RBNACLDASA-N 490.600 5.080 0 40 JKAB CC1=C2C[C@@H]3[C@@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)C(=O)O[C@@H]3C[C@@]2(C)CCC1 61996994 JWYNWNZVYGMCGY-AFFJLAOCSA-N 462.556 5.286 0 40 JKAB biogenic CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)Nc1ccccc1Cl)O2 64985506 AGLMGEBLFNJVQN-QHCPKHFHSA-N 485.005 5.233 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985572 KTIVFZUXZFMZLK-XMMPIXPASA-N 499.032 5.541 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1 69946976 DRPQJSSLFVFPOH-UHFFFAOYSA-N 491.350 5.476 0 40 JKAB CC(C)n1cnc2c(-c3ccccc3)nc(C3CCN(C(=O)c4cc(F)ccc4F)CC3)cc21 96155643 RXOZWFDJPTWFKM-UHFFFAOYSA-N 460.528 5.977 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3ccc(OC)cc3)CC2)N=C1c1ccc(C)c(C)c1 96399307 IMBIXUNKZKDCAW-UHFFFAOYSA-N 450.608 5.291 0 40 JKAB CC(C)(C)OC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 98037927 VJSGNJOUWWMJDE-RUZDIDTESA-N 459.542 5.184 0 40 JKAB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2cccc(O)c2)C(=O)[C@H]13 105366175 JZCAMJGYCFMTGT-UXSNYSLHSA-N 491.628 5.407 0 40 JKAB biogenic Cc1cccc(CN2C(=O)S/C(=C\c3ccc(OCC(=O)Nc4ccccc4C)cc3)C2=O)c1 106707703 QKQJJHLOBAFNCO-IWIPYMOSSA-N 472.566 5.557 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)N[C@H](CC(C)C)c3ccccc3)cc2)S(C)(=O)=O)cc1C 216491835 CLWVCJHNNZWTJP-HHHXNRCGSA-N 478.658 5.787 0 40 JKAB COc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Br)c1OC(C)C 222574682 HFNAZYIINWXNPU-AGRHKRQWSA-N 462.413 5.229 0 40 JKAB C[C@@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222878091 XTTXFNWIWJUXDK-IBGZPJMESA-N 472.988 5.282 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 223135998 MKNQWUUAMSHVJX-CVEARBPZSA-N 485.452 5.698 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223213062 UGTYOMOPQCFQEL-MUUNZHRXSA-N 486.656 5.448 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 223286448 OQIIYKBQOIPGNV-IBGZPJMESA-N 473.853 5.682 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n(-c2ccccc2)c1C 223405178 ZYXNCHKKDFDDRW-SXOMAYOGSA-N 452.627 5.970 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223415752 NWBKOINRLQABSF-QCDSWUKFSA-N 484.684 6.045 0 40 JKAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223459760 FSLYSNGGDBNKTR-MHZLTWQESA-N 497.010 5.934 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)o1 223556320 FSTPHSPHUSWMFJ-ZEQRLZLVSA-N 460.990 5.871 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 223700287 KDTYRXMAVUTKGN-ZBLYBZFDSA-N 495.038 5.967 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 223834840 WXWYZLDCYNHYDC-CYBMUJFWSA-N 459.826 5.292 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 223898433 NDJPWXJYEXYKAT-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 224013679 JOHZXKVPSOLCRP-SFHVURJKSA-N 461.433 5.629 0 40 JKAB C[C@H](C(=O)Nc1ccc2c3c(cccc13)CC2)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224016793 GPJDTEXMZDNRMY-CYBMUJFWSA-N 463.386 5.038 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224218790 IAPGJOQLHUMIBU-MHZLTWQESA-N 472.629 5.101 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 224360821 GWEARHKURASZCG-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 224436469 ORSZTOWWNCUMDR-XMMPIXPASA-N 491.459 5.855 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1cccc(C)c1 224462417 YBERIGMIACOENQ-UHFFFAOYSA-N 451.566 6.492 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)cc1 224566344 UZWMBKGGPOLDJD-AREMUKBSSA-N 497.466 6.011 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccccc2)o1 224579704 VOCPWJJMTSYGCG-ZEQRLZLVSA-N 459.596 6.012 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccn3C(C)C)cc2)cc1 224711951 HDZOWUOYKLILDL-SXOMAYOGSA-N 468.626 6.742 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1Br 224766691 LRNDMFQRTPXMRT-IBGZPJMESA-N 489.454 5.203 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2C)c1 224911755 BNYGBNFVWOVWBW-UHFFFAOYSA-N 463.603 5.265 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(Cl)cc1 224930931 RGQIOYOAVPHUNI-XMMPIXPASA-N 475.029 5.087 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(OC)c(Cl)cc3OC)o2)c(OC)c1 224938219 GJNSTXRQQQPVCO-UHFFFAOYSA-N 494.931 5.949 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 224965834 AGVRNSQXSMSUFY-UHFFFAOYSA-N 492.915 5.718 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225034616 QZXCCYPSFFNSRT-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225097041 FUNSYUMNIVSUEX-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225166533 MMPUIQUPTMYOSB-LJQANCHMSA-N 459.030 5.350 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1nccs1 225337368 OCNSAHFTKBRIMR-DNQXCXABSA-N 489.670 5.910 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(C)s1 225541526 GCTARFVFBQHOSU-XZOQPEGZSA-N 450.633 5.015 0 40 JKAB Cc1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc(C)c1OCc1ccccc1 225557821 FUDYWJOHUJOFDE-UHFFFAOYSA-N 482.451 8.030 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 225572945 YBGNZKKRSUIHFK-VWLOTQADSA-N 481.061 5.268 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 225583885 NBMQJYFIXMNMFW-JOCHJYFZSA-N 464.631 5.247 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225643478 KKVBWCNJOJIMCD-SFHVURJKSA-N 465.421 5.403 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 225722275 DTTWQBJBVCBMAW-VFNWGFHPSA-N 453.385 5.397 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 225751334 AXHBCOMMZSAKGB-MBSDFSHPSA-N 477.070 5.304 0 40 JKAB CCOc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)c2ccccc12 225917828 CEXZZNOVWAONSZ-UHFFFAOYSA-N 481.417 5.624 0 40 JKAB COC(=O)/C=C/c1cc(I)c(OCc2cccc3ccccc23)c(OC)c1 226337789 DZMPJEUBJQRVKT-ZHACJKMWSA-N 474.294 5.218 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccn3nccc13)C2)C1(c2ccc(Cl)cc2)CCOCC1 257283634 OZCYNBVANPBZAR-ZEQRLZLVSA-N 464.009 5.048 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)ccc1OCC(=O)Nc1ccccc1OC 408554940 GKLWFRNXDODBAQ-UHFFFAOYSA-N 454.954 5.685 0 40 JKAB C[C@@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N1c2cccc3cccc(c23)S1(=O)=O 408606694 LOMXOTDDFYQRME-PGGMPKIUSA-N 486.637 5.844 0 40 JKAB Cc1ccccc1CN(CC(=O)NC1CCCCCCC1)S(=O)(=O)c1ccc(Cl)cc1 408610221 OIQNBEPNQFUUFB-UHFFFAOYSA-N 463.043 5.068 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)c2cccc(C)c2C)cc1 408617363 GHZQXDLFHAQXTG-UHFFFAOYSA-N 498.648 5.713 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2cccc(Cl)c2C)cc1 408630028 MKWUBYZTDYIKLS-UHFFFAOYSA-N 463.043 5.381 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)c1ccc(Cl)cc1Cl 408667722 KBYUWZRQZSUTDU-UHFFFAOYSA-N 451.531 5.513 0 40 JKAB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)Nc4ccc5c(c4)oc4ccccc45)CC3=O)cc2)cc1 408682952 KKJIMEAXYKRMMH-IBGZPJMESA-N 492.531 6.379 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408696793 BXOSPVKYZNJANP-UHFFFAOYSA-N 478.166 6.800 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)cc3)n2)c1 408698893 SRAAIORFHCYVHT-UHFFFAOYSA-N 493.361 5.275 0 40 JKAB O=C1S/C(=C\c2cc3c(cc2Br)OCO3)C(=O)N1Cc1ccc(Br)cc1 408872617 HNBOQMLTVXGKGM-SOFYXZRVSA-N 497.164 5.177 0 40 JKAB COc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)O2)cc1 408990293 WSYLJVKTEWOXGZ-LPYMAVHISA-N 454.309 5.926 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(OCC)c(OCc3ccccc3)cc2Br)C1=O 409060372 RHIBBAVZKDYPHW-BKUYFWCQSA-N 490.419 6.263 0 40 JKAB CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)c(I)c2)C1=O 409080135 LVNKILGQJQQZHA-WOJGMQOQSA-N 479.339 5.235 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1 409088533 KGPXBQJJGVFITM-JAIQZWGSSA-N 488.303 6.848 0 40 JKAB Cc1ccc(OCCCn2cc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)cc1 409126309 BNCKQHPOEYRIBY-IMRQLAEWSA-N 482.605 6.655 0 40 JKAB COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2cccc(Br)c2)C1=O 409161132 WUYCDRUFQQPUJZ-CXUHLZMHSA-N 483.181 5.457 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(C(=O)O[C@H](C(=O)c3ccc(Cl)cc3)c3ccccc3)cc2)cc1 409181440 AEJLSHGZKVQGOA-MHZLTWQESA-N 483.951 6.682 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2cccc(I)c2)c2ccccc2)cc1 409181922 GRGOSTOFRSKVGF-NRFANRHFSA-N 456.279 5.381 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O)Nc1cccc(F)c1 409241190 JHSJOXPWBMPSNI-WSDLNYQXSA-N 496.947 5.733 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccc(F)cc4)c3)C2=O)c1C 409356195 FRBSJLJCRSLHRU-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB COc1ccccc1CN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)c(F)c1)O2 585264666 SGXDDSMPEHJXOL-HHHXNRCGSA-N 497.950 5.151 0 40 JKAB CCC(C)(C)c1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(OC)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264836 QCXBRJVQDMQFGF-OPBMBUAESA-N 468.590 5.780 0 40 JKAB CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccc(Cl)cc4)ccc3O2)cc1 585266774 HHNWRPOZOMZWFQ-GDLZYMKVSA-N 492.015 5.956 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(Cc3ccc(F)c(F)c3)CC2)C(=O)N1 643579301 XIFYRJWTMFLOEU-DEOSSOPVSA-N 484.631 5.883 0 40 JKAB CCCC[C@H](CC)Cc1ccsc1[Sn](CCCC)(CCCC)CCCC 1857794468 IVEZAXBOQRGWCZ-HZAYLZKLSA-N 485.410 8.563 0 40 JKAB CC(C)(C)[C@@H](N[S@](=O)C(C)(C)C)c1ccccc1P(C1CCCCC1)C1CCCCC1 1857794994 DLEBILSCHWXPBN-VVFBEHOQSA-N 463.712 7.598 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccc(Br)cc1 800098 RLODQGXCQBKYDO-KRWDZBQOSA-N 489.357 5.596 0 40 JKAB CC(C)OC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 845260 WIZKUVKQMATYJL-UHFFFAOYSA-N 462.653 5.396 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cccnc3Cl)n2)cc1 920523 PKNAGDYZHWFTKE-UHFFFAOYSA-N 468.888 5.340 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)/C=C/c3ccccc3)S(=O)(=O)c3ccccc3)cc12 944119 ZJTVILAHROUPPE-DTQAZKPQSA-N 459.523 5.379 0 40 JKAB CCc1cc([C@H](c2ccc(SC)cc2)N2CCOCC2)c(NC(=O)c2ccccc2)s1 1298698 CGGKEFHFHPIAEE-QHCPKHFHSA-N 452.645 5.706 0 40 JKAB Cc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1 1331766 QSEFBUBHLAVBOO-HHHXNRCGSA-N 472.585 5.829 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(F)c(Cl)c1 1332016 JBIDKSTXWQFMAY-QHCPKHFHSA-N 496.876 5.574 0 40 JKAB COc1cccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc3c(c2)CCC3)c1 1332243 YSXAJUHROGJCEO-HHHXNRCGSA-N 496.542 5.140 0 40 JKAB COc1ccc(CNC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)cc1 1377346 RBOCQIKZQQWFDH-AWEZNQCLSA-N 453.633 5.111 0 40 JKAB O=C(NCCc1c[nH]c2ccccc12)c1cccc2c1C(=O)N(Cc1c(F)cccc1Cl)C2 1414886 PAEVVUOMGQTWQQ-UHFFFAOYSA-N 461.924 5.089 0 40 JKAB Brc1ccc(Oc2nnc(Oc3ccc(Br)cc3)c3ccccc23)cc1 1746346 CDJVVFHBUXMTJM-UHFFFAOYSA-N 472.136 6.739 0 40 JKAB Cc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(Br)ccc4n3)o2)c(Br)c1 1790031 NCMDOXAPWXESOU-UHFFFAOYSA-N 487.147 6.693 0 40 JKAB CC(C)[C@H]1Cc2c(sc3nc(SCc4ccccc4)n(CCc4ccccc4)c(=O)c23)CO1 1834795 GQQXQGZZHAMIKA-JOCHJYFZSA-N 476.667 6.090 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(Cl)cc4)c3)nc2c1 1838377 GGXOOAGHSLLUPE-MSXUNZPYSA-N 465.380 7.967 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 1954070 JSYKKZPWNPIWEV-UHFFFAOYSA-N 488.371 5.165 0 40 JKAB O=C1c2ccc(Oc3ccc(Cl)cc3)cc2C(=O)N1c1cccc(-c2cnc3ccccc3n2)c1 2079615 OYEYULXOVRNDKE-UHFFFAOYSA-N 477.907 6.543 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1Cl)Nc1ccccc1-2 2086906 JKJHXTSOOKJDAY-FQEVSTJZSA-N 461.418 7.021 0 40 JKAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1ccccc1OCc1ccc(Br)cc1 2127303 KKGYUIVEOWBXHS-MOSHPQCFSA-N 468.734 6.026 0 40 JKAB CC(C)C(=O)Nc1ccc(-c2cc(-c3ccc(NC(=O)C(C)C)cc3)nc(-c3ccccc3)n2)cc1 2154285 RWARHDGRKNUXMU-UHFFFAOYSA-N 478.596 6.667 0 40 JKAB c1ccc(Cn2c(-c3ccccc3)c(-c3ccccc3)c3c2ncn2nc(-c4ccco4)nc32)cc1 2196419 VLDFLPAPENCBCO-UHFFFAOYSA-N 467.532 6.721 0 40 JKAB Cc1cccc(-n2c(SCc3cccc(F)c3)nc3sc4c(c3c2=O)CC(C)(C)OC4)c1 2232759 JEXRXQOMHHKKTD-UHFFFAOYSA-N 466.603 6.038 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2cccc(Cl)c2)cc1 2242001 WLTRKZJZVMIAOU-UHFFFAOYSA-N 470.823 6.951 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 2294085 ZFKLYIBAZVXTHY-ITWZUIQWSA-N 491.587 5.801 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1 2362304 UFFYAKQYGYQTLV-UHFFFAOYSA-N 499.423 6.192 0 40 JKAB CC[C@@]1(C)Cc2ccccc2-c2c1c(=O)n(Cc1ccccc1)c1nnc(SCc3ccccc3)n21 2397397 GYHYECHYXKMEAX-PMERELPUSA-N 492.648 6.122 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(OC(C)C)cc2)n1 2402937 GGVLRECSTSRFTB-FQEVSTJZSA-N 466.946 5.748 0 40 JKAB CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(-c2ccc(N(C)C)cc2)c2nc3ccccc3nc12 2452403 LBJYLBVQVYUJLL-GOSISDBHSA-N 458.610 5.167 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)CCCc3nc4ccccc4s3)ccc21 2623052 RCRYZGWFQPUZPE-UHFFFAOYSA-N 471.582 5.929 0 40 JKAB CCOc1ccc(S(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccc(OCC)cc3c2=O)cc1 2687952 NYJPNBZWTLPKTE-UHFFFAOYSA-N 498.000 5.333 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccccc2)ccc1O 2703534 NZEFOQCIYGZLKN-XMMPIXPASA-N 475.928 5.339 0 40 JKAB Fc1ccccc1N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 2714659 XCRDOLWFWQJRSV-UHFFFAOYSA-N 483.978 6.207 0 40 JKAB CCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C(C)(C)C)cc1 2716072 XELUVYXYXVQHRO-UHFFFAOYSA-N 451.611 5.208 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)Nc1ccc(F)cc1 3225022 YDMCJPHRULJYDY-UHFFFAOYSA-N 487.581 5.984 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2sc3c(c2c1=O)CCCC3 3262085 DOSIORUZUWHAFQ-UHFFFAOYSA-N 466.003 5.270 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)c1ccc(C2CCCCC2)cc1 3262995 YZSWIYMPILKTCS-UHFFFAOYSA-N 462.973 7.006 0 40 JKAB COc1ccc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)cc1O 3290003 YZFZXUSAOZDHID-QFIPXVFZSA-N 467.356 5.855 0 40 JKAB Cc1c(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)oc2ccc(Br)cc12 3353059 NAZSFNOREPQHDU-UHFFFAOYSA-N 470.291 5.614 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)cc1 3371097 LICCWMIYNCBERI-UHFFFAOYSA-N 479.005 6.667 0 40 JKAB C[C@@H](c1ccccc1)n1c(SCc2csc(-c3ccccc3)n2)nc2ccccc2c1=O 3427784 BICHWGBTZZDWGD-SFHVURJKSA-N 455.608 6.422 0 40 JKAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)Cc1ccc(-c2ccccc2)cc1 3486858 UIUBGPBFIUIRSE-UHFFFAOYSA-N 454.526 5.165 0 40 JKAB CCCCCOC(=O)c1ccc(Nc2c(C(=O)OCC)cnc3ccc(C(=O)OC)cc23)cc1 3953653 DSHQLGOWUTUCCG-UHFFFAOYSA-N 464.518 5.289 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N(c2ccccn2)C2CCCCC2)ccc1C 6131006 YWVMAURHJYHWGJ-UHFFFAOYSA-N 479.602 5.179 0 40 JKAB O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1-c1ccccc1)c1ccccc1 6446017 QLUMLCFVYHNVNB-UHFFFAOYSA-N 468.504 5.873 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)C1CCCCC1 6474440 VEBYGOYGRULWAV-MUUNZHRXSA-N 484.644 6.042 0 40 JKAB CCCC[C@H](C(=O)Nc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 6481569 FBJNDYIVOXUPPA-YKFYJDGLSA-N 464.565 5.076 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O 8449007 XJLCXBJPJKIGQO-IUSZMWJPSA-N 474.384 6.412 0 40 JKAB biogenic CCc1ccc(-n2nc3cc(C)c(NC(=O)c4c(F)c(F)c(OC)c(F)c4F)cc3n2)cc1 8832175 QFOCHSOQPHKWBJ-UHFFFAOYSA-N 458.415 5.109 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2cccc(C)c2)CC1=O 8871337 KJNNIQSFFWOMTJ-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB COc1ccccc1CN1C(=O)N(C2CCCCC2)[C@@H](N(O)C(=O)NC2CCCCC2)C1(C)C 8926030 RGRVZJOCTAJAJC-QHCPKHFHSA-N 472.630 5.104 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2)NC1CCCCCCC1 9120164 QJQDQMUXSFFKHA-UHFFFAOYSA-N 454.592 5.031 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccc(Cl)cc4Cl)cc3O)n[nH]c2C)cc1 9130750 OSHXYYUTWKPGOU-UHFFFAOYSA-N 455.341 6.652 0 40 JKAB CC1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccncc4)n3Cc3ccccc3)cc2)CC1 9209192 HTZHERKVCDUXCZ-UHFFFAOYSA-N 498.656 5.356 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)c1 9238139 NWMVBONMJLUUHQ-VXKWHMMOSA-N 476.005 5.613 0 40 JKAB Cc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@@H]2c2ccc(Br)cc2)cc1 9304828 GPDAZBJHBIZDBK-JOCHJYFZSA-N 478.415 5.326 0 40 JKAB O=c1c2[nH]c3ccccc3c2nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccc(F)cc1 9416424 BQNWOOXBJBNAQR-UHFFFAOYSA-N 470.356 6.605 0 40 JKAB O=C(COc1cc2ccccc2cc1C(=O)N1CCOCC1)Nc1ccc(Cl)c(C(F)(F)F)c1 9442216 PYSMWFIHYNTJAP-UHFFFAOYSA-N 492.881 5.002 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)c(-c3ccc(C)cc3)[nH]2)cc1 9512802 WTJKUAVCCZAGOC-UHFFFAOYSA-N 489.597 5.809 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3c(C)cc(C)cc3Cl)nc3ccccc3c2=O)cc1 9587709 ZRIUZUGIGOJHNF-UHFFFAOYSA-N 478.017 5.754 0 40 JKAB COc1ccc(/C=C2\N=C(SCc3nnc(-c4ccccc4)o3)N(c3cc(C)cc(C)c3)C2=O)cc1 9633864 BKDDDIXAKRCCFA-JLPGSUDCSA-N 496.592 6.039 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(Br)cc1F 9728347 ZBYALGXOBVYSCF-JTQLQIEISA-N 467.389 5.362 0 40 JKAB Cc1nn(C)c(C)c1NC(=O)CSc1nc(Nc2ccccc2Cl)c2ccccc2n1 10275377 XFZZIPMYBHAFQH-UHFFFAOYSA-N 452.971 5.108 0 40 JKAB CCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCc4cc(OCc5ccccc5F)ccc4[C@@H]3CC[C@]12C 11865800 RWTHRPPTMAZWBT-YKQQSANTSA-N 464.621 7.363 0 40 JKAB biogenic COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)C2CCCC2)cc1 12475061 PVBINIDDCGFJHO-GDLZYMKVSA-N 487.644 5.680 0 40 JKAB O=c1/c(=C/C2=C(c3ccccc3)Oc3ccccc3[C@H]2c2ccccc2)sc2nc3ccccc3n12 12492833 UNXDLPIZWLYOJT-ATWSJQDYSA-N 484.580 6.044 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccco2)n(-c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)n1 12529645 WVLZKVMQPIEFKF-PKNBQFBNSA-N 492.366 6.130 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Br)cc2)cc1NC(=O)Cc1cccs1 12565954 RSCMKHYDPYGHSV-UHFFFAOYSA-N 450.379 5.597 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](C(=O)O)[C@@H](C)CC 12659235 JHROCXRVEIGATO-GISNTUFTSA-N 451.648 5.035 0 40 JKAB biogenic CCCCOc1ccc(C2=N/C(=C\c3csc(N(C(C)=O)c4ccccc4)n3)C(=O)O2)cc1 12770358 TULXQQIUPAOUSS-JCMHNJIXSA-N 461.543 5.351 0 40 JKAB C[C@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)Nc1cccc(Cl)c1 12787123 UYXWQDVLZDCQFW-INIZCTEOSA-N 494.020 5.033 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(=O)O[C@@H]2C[C@]3(C(C)C)CC[C@@]2(C)O3)cc1 12954947 NTUFLFFNOUJRER-GPXOXTDOSA-N 492.037 5.712 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 13027200 HEHATCWLKZWTKH-UHFFFAOYSA-N 462.615 5.410 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N3CCN(c4cccc(Cl)c4)CC3)ccc21 13030190 ATOFXPLDADOEIM-LJQANCHMSA-N 461.009 5.617 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13064611 PMKCGHPYTSKRLT-AREMUKBSSA-N 476.669 5.923 0 40 JKAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1 13145370 CGBJANGYNWQUSD-UHFFFAOYSA-N 489.018 5.923 0 40 JKAB O=C1N[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)/C(=C/c2ccc(Cl)cc2)S1 13149298 AWNKPGLMWJXQTI-NUFHBSHBSA-N 459.958 6.035 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2nc(C3CC3)n(-c3ccccc3)n2)c2ccccc2)c1 13165373 LAEKVQGCJKBHON-HSZRJFAPSA-N 456.571 5.625 0 40 JKAB O[C@@]1(c2ccc(OC(F)F)cc2)C[N+](c2ccc(Br)cc2)=C2CCc3ccccc3N21 13300943 PQXUZMYQNNTLBO-XMMPIXPASA-N 486.336 5.405 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc1-c1ccc(Br)cc1 13325561 MOJZSDOFPHLKRH-UHFFFAOYSA-N 453.203 5.782 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(F)c2)c1 13502262 UFBBTCOKCJIFTL-VWLOTQADSA-N 461.537 5.066 0 40 JKAB CC1(C)C[C@@]2(CCO1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(Cl)cc3Cl)=NN12 13596848 YRBZIXDRBPZTTP-DENIHFKCSA-N 496.232 6.585 0 40 JKAB CCN(CC)CCCNc1nc(SC)nc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 13776921 VAFCWTZAZRCMCD-UHFFFAOYSA-N 477.703 6.261 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3cccnc3SCc3c(C)noc3C)sc2C)cc1 14095311 WZGJACFJRSEPJC-UHFFFAOYSA-N 466.588 5.672 0 40 JKAB CCOc1ccc(C(=O)N2CCC(NC(=O)c3cc4sc5ccccc5c4s3)CC2)cc1 14226730 VMGMMHRQGMHISH-UHFFFAOYSA-N 464.612 5.549 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 14272863 CVGNUFPVSOYGCJ-GQCTYLIASA-N 465.174 7.285 0 40 JKAB COc1cc(Br)cc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c1OC 15016735 MMUPIOYNWAMGOL-HTAPYJJXSA-N 471.376 5.770 0 40 JKAB COc1ccc(OC)c(C(=O)c2oc3ccc(NC(=O)c4ccc(Br)cc4)cc3c2C)c1 15729539 LRPBSPSANBGMFG-UHFFFAOYSA-N 494.341 6.004 0 40 JKAB biogenic C[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccc(Cl)cc4)cc2)N3)C1 15947698 YGBUCHWYAUBILH-LRTDBIEQSA-N 452.963 6.174 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)N3CCC(C(=O)Nc4cc(C)ccc4C)CC3)s2)c1 16020362 NELYHPMJVLFTJP-UHFFFAOYSA-N 495.674 5.176 0 40 JKAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)OCC)n1 16044090 SVFRMBMNOCCTOJ-UHFFFAOYSA-N 492.022 5.012 0 40 JKAB CCC(=O)NC(=S)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 16609823 LASHOAMVNFSOOT-UHFFFAOYSA-N 454.349 5.634 0 40 JKAB CCCC[C@@](CC)(CCCNC(=S)Nc1ccccc1)CNC(=S)Nc1ccccc1 16637631 FTLCYMMPTDIEBO-VWLOTQADSA-N 456.725 6.326 0 40 JKAB CCOc1c(Cl)cc(C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)cc1Cl 16742423 GCFVWSANCHTJOH-RMKNXTFCSA-N 466.415 6.301 0 40 JKAB COc1ccc(OC)c(N(CC(=O)Nc2cccc(Cl)c2Cl)c2n[nH]c(=S)s2)c1 16769627 WRQKETZWMXSPME-UHFFFAOYSA-N 471.391 5.301 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)cc1C 16955778 MUHYSDZAXGINBI-UHFFFAOYSA-N 472.492 5.810 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 19624922 XBKMVDXPVAWXSQ-XMMPIXPASA-N 470.516 5.774 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(OCCC(C)C)cc1 19818170 HTBGANPASYLWHR-IZZNHLLZSA-N 491.632 5.623 0 40 JKAB C[C@@H](C(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)c1cccc(C(=O)c2ccccc2)c1 19881515 BDDQQEYSLWMGHR-LJQANCHMSA-N 466.512 6.051 0 40 JKAB Cc1ccccc1NC(=O)c1c(NC(=O)CNCc2ccco2)sc2c1CC[C@@H](C(C)(C)C)C2 19908514 HIDAQYGTXYPQHF-GOSISDBHSA-N 479.646 5.781 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 20013485 FEOJHIYFWIEPDK-OAQYLSRUSA-N 488.719 5.535 0 40 JKAB COc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2cccc(C)c2)c1 20380235 PGNPAPYXKDFLAS-UHFFFAOYSA-N 471.538 5.180 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20462405 PMSLXHHPJPHSEK-QFIPXVFZSA-N 487.021 5.120 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20484440 VGFVLSZDFHUHOT-UHFFFAOYSA-N 476.985 5.660 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)c1 20528852 ZGUHLMIUBIAZQB-UHFFFAOYSA-N 472.029 5.466 0 40 JKAB CC(C)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)cc1 20766407 LTLHQQDBGYIVKU-UHFFFAOYSA-N 469.006 5.857 0 40 JKAB CCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 20924254 DEBKEPGLQNHPEM-UHFFFAOYSA-N 470.610 5.381 0 40 JKAB O=C(Oc1ccc(C2(c3ccc(OC(=O)c4cccnc4)cc3)CCCC2)cc1)c1cccnc1 21487050 JGXWTDPZLLFXEP-UHFFFAOYSA-N 464.521 5.775 0 40 JKAB COc1ccc(CN2C[C@H](C(=O)CC(C)(C)CC(=O)O)Cc3c2ccc2ccccc32)cc1OC 22146001 MSXRSPKDRJYEDM-OAQYLSRUSA-N 475.585 5.496 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2ccc(C)cc2C)cc1 22275389 COGWQLSMPNCBEE-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB Fc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)Nc3ccccc3Cl)CC2)cc1 22564748 UPHCMBBSCSXPQG-UHFFFAOYSA-N 457.977 5.722 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 22706003 WTCCMDBDLPTBCW-UHFFFAOYSA-N 469.733 5.732 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1C 23127063 XESCKVPKWUORSZ-UHFFFAOYSA-N 455.992 5.355 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1C(=O)N1CCC(C)CC1 26118607 DIUZKLBBRJNQEH-UHFFFAOYSA-N 453.029 5.043 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1C(=O)N1CCCCCC1 26120516 RAVPQZDNYBUBRZ-UHFFFAOYSA-N 472.554 5.244 0 40 JKAB Cc1cccc(NC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)c1 26780017 ZBIMWUPERCNZET-UHFFFAOYSA-N 450.347 5.747 0 40 JKAB COc1ccccc1C(=O)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 27018923 OPSXGOWLLARWHB-UHFFFAOYSA-N 469.868 5.403 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=C([N+](=O)[O-])C[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 31350312 HBNDZPJHNAAEAB-XGRWYXQASA-N 473.698 7.564 0 40 JKAB biogenic O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(OCc2ccccc2)cc1 32125332 XCWSAKQTJUZLHR-UHFFFAOYSA-N 499.558 6.011 0 40 JKAB NC(=O)C1CCN(CCCCNc2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)CC1 32916222 KGAQXSIGSDPJPV-OUKQBFOZSA-N 489.689 5.130 0 40 JKAB Cn1ccnc1[C@H](NC(=O)c1ccc(Oc2cccc(Br)c2)nc1)c1ccc(F)cc1 32926182 PQTDZFGNMHGZLF-OAQYLSRUSA-N 481.325 5.028 0 40 JKAB CN(C(=O)CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)c1ccccc1 33000288 FBWYHZIZUZSCAZ-UHFFFAOYSA-N 468.003 5.957 0 40 JKAB CCN(CC)c1ccc(-n2c(C)cc(/C=C3/C(=O)N(Cc4ccco4)C(=O)N=C3O)c2C)cc1 33429442 ILCMEGQPSTYLRD-HZHRSRAPSA-N 460.534 5.036 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 33678325 IHOIFNZBCUNNSJ-QAWNHTNISA-N 497.372 7.708 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 33707480 HGJHEDXRGCHYCF-UHFFFAOYSA-N 497.375 5.284 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)nnc2-c2ccc(Cl)cc2)cc1 34878968 GFNBLHYCVJGWDK-FGSXEWAUSA-N 469.054 5.929 0 40 JKAB Cc1oc2cc(OCCN3CCN(c4ccccc4)CC3)ccc2c(=O)c1-c1ccc(Cl)cc1 54307046 UJEQGMVRSSEGDA-UHFFFAOYSA-N 474.988 5.623 0 40 JKAB biogenic Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nc3ccsc3c2=O)cc1C 57428594 UUMLWQINPBEIFD-UHFFFAOYSA-N 463.628 5.918 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nc3ccsc3c2=O)c1 57488336 OKSSZTCIWASSKK-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1Cl 59438047 CIECXODNCUYHOG-UHFFFAOYSA-N 487.368 5.640 0 40 JKAB C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 72325372 UHYHALRBUMIQDC-ZZLQJFCYSA-N 481.721 5.710 0 40 JKAB biogenic Cc1cccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3cccc(C)c3)C2)c1 89669385 SUHFYJKVLWANLA-LJAQVGFWSA-N 489.022 7.923 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccnc2ccccc12 95116672 RETMVDXRRUNBQU-AREMUKBSSA-N 472.548 5.831 0 40 JKAB COc1cc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)ccc1Br 96305711 ACMBEIMJJRAVRY-UHFFFAOYSA-N 463.136 5.080 0 40 JKAB COC(=O)c1ccc([C@H]2Nc3ccc(Cl)cc3N=C3C[C@H](c4ccc(Cl)cc4)CC(O)=C32)cc1 102648676 IRGPYYOOWYRBFP-HFJWLAOPSA-N 493.390 7.409 0 40 JKAB CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C1=O 102752488 ILMPGOMHZRFJFW-RJGXRXQPSA-N 483.351 5.443 0 40 JKAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@H]1C=C[C@@H]3[C@]34C=C[C@]13c1c(ccc3ccccc13)CC4)C2 104293892 AMTKVMCNGZUYCT-ZFMXHCEUSA-N 491.635 5.458 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)ccc1OCc1ccc(Cl)cc1Cl 107040675 QWBJNCOWJSQRAF-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB CC(C)(C)c1ccc(C2CCC3(CC2)Cc2ccc(C(=O)OCC[Si](C)(C)C)cc2C3)cc1 195754263 TZWGLPAZJKLLSI-UHFFFAOYSA-N 462.750 7.922 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 222587668 UAPRFUDZRVXFII-MUUNZHRXSA-N 468.572 5.298 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)ccc1Cl 222932870 CUOVYNPJRWEUEB-OAHLLOKOSA-N 485.839 5.666 0 40 JKAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 223242231 UEHGOOWIQCLFPR-FCHUYYIVSA-N 485.451 5.028 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 223260813 AJSGRIBPYGOLLQ-UFHPHHKVSA-N 488.697 5.783 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c(Br)c1 223324859 RJGLEEDIQPMFET-PBNUPURSSA-N 498.446 5.564 0 40 JKAB O=C(NCc1ccc(Cl)cc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223356622 COBXYXHWNDEGOM-SSEXGKCCSA-N 497.038 6.359 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 223752759 GEHSMHAHRMJXKU-ZEQRLZLVSA-N 495.435 6.365 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223851689 NNKPKJILPXGISU-FQEVSTJZSA-N 469.069 6.046 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223857162 VPVXVXCEGMOXJI-QFIPXVFZSA-N 489.059 6.338 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223922923 UXGHQAOPKVDHAJ-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1 224096103 OFMOTNQVAZEGDH-MUUNZHRXSA-N 472.629 5.320 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Br)cc2)cc1 224211828 RLJKNJRQGKSWTE-DNQXCXABSA-N 489.442 6.120 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 224287580 UEOWUOZBYRZGEK-VWLOTQADSA-N 466.984 5.188 0 40 JKAB Cc1ccc2c(c1)O[C@H](C(=O)Nc1ccc3c(c1)oc1ccccc13)CN2S(=O)(=O)c1ccccc1 224496255 XDQNCPKWBWIHIY-MHZLTWQESA-N 498.560 5.489 0 40 JKAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1C 224634944 TXANZWIMFOKOTC-NSOVKSMOSA-N 498.652 6.116 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)cc1 224661009 MERSVUUQXAXJBE-RRPNLBNLSA-N 468.626 6.742 0 40 JKAB Cc1ccccc1CN(C(=O)CCSCc1ccccc1)[C@H](C)C(=O)NC1CCCCC1 224697131 LHYDYYNMGZWFHE-JOCHJYFZSA-N 452.664 5.485 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 224765305 GKLSFZPNSHOGJZ-HHHXNRCGSA-N 472.629 5.354 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1 224848981 QRKBLXHKNDUCAT-AREMUKBSSA-N 495.088 5.987 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 224873818 IHUZJONRRGIJNX-VWLOTQADSA-N 483.439 5.701 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224930881 HPLSIOZETWBDOC-LJQANCHMSA-N 475.460 6.019 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 224947022 RSUKTIVUJFGANS-GOSISDBHSA-N 481.489 5.787 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1Cl 224955653 GFMLCJHQVCTIJK-GOTSBHOMSA-N 455.027 5.920 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)n1C 225126246 QDWCFOYVGVRETK-VXKWHMMOSA-N 468.026 5.154 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225141903 FHGWNBRZTKYBOV-HXUWFJFHSA-N 487.040 5.374 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 225211694 HMHKERIPULCWQK-SJORKVTESA-N 451.007 5.044 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225269294 GFGQPPARLVGCHD-LJAQVGFWSA-N 486.631 5.766 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225275798 IYTZKORUPWTFPP-RBUKOAKNSA-N 477.476 6.381 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225520380 NYCBDKBAGFOJFD-RUZDIDTESA-N 481.061 5.598 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 225556024 YCBQMDJSCQBYEP-MRXNPFEDSA-N 453.435 5.169 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225609035 FSOAAYWJCLCJBS-NBGIEHNGSA-N 457.058 6.118 0 40 JKAB CCCOc1ccccc1CCCNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225626004 GLMCJKYBHGAXOK-UHFFFAOYSA-N 488.697 6.923 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)c1 225626028 VRSCBROSTQNMLG-KAYWLYCHSA-N 487.673 5.453 0 40 JKAB CC[C@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225627338 OHOJQDUEZYZAOC-FGZHOGPDSA-N 493.069 5.392 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)c1 225638544 QCZCFFNEABERGG-SVBPBHIXSA-N 487.673 5.616 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Cl)s1 225679700 ZRFBINZITKOLFD-SFTDATJTSA-N 457.024 5.106 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 225690547 PRHYYEDMXDMRLE-MBSDFSHPSA-N 463.449 5.875 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2n1Cc1ccccc1Cl 225797410 UCIAMFJSMYECPG-UHFFFAOYSA-N 498.935 5.584 0 40 JKAB CC1=NS(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2N1CC(C)C 225868045 NAPRJUVBMSDMMA-UHFFFAOYSA-N 475.614 5.112 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3C[C@H](C)C[C@@H](C)C3)n2)cc1 225944254 JMXWEHOKPGVZPD-NHCUHLMSSA-N 466.699 5.134 0 40 JKAB O=C1[C@H]2[C@@H](c3ccccc3)N3CN([C@H]2c2ccccc2)[C@@H](c2ccccc2)[C@H]1[C@H]3c1ccccc1 245240415 RCVDZIWSDINDPY-YBPRYPIMSA-N 456.589 6.355 0 40 JKAB CCn1cc(CCc2nc(NCCOc3cc(C)cc(C)c3)ncc2C(=O)O)c2ccccc21 257269655 MQULEKIOXMVOSS-UHFFFAOYSA-N 458.562 5.042 0 40 JKAB CCN(C(=O)c1ccccc1-c1ccccc1)[C@H]1C[C@@H](c2ccccc2)OC2(CCNCC2)C1 257300235 RTPBOFYXQKDFDZ-LSYYVWMOSA-N 454.614 5.858 0 40 JKAB Cc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3cccc(Nc4ncccn4)c3)C2)c1 257315760 VCQZKHZGEALONE-NRFANRHFSA-N 466.545 5.131 0 40 JKAB Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4ccccc4Cn4ccnc4C)C3)n2)c1 257339795 ZDFJNLGLGPFEIJ-HSZRJFAPSA-N 467.573 5.150 0 40 JKAB O=C(c1ccccc1Cn1cccn1)N1CCC[C@@H](c2cccc(-c3cccc(Cl)c3)n2)C1 257342154 ZNHNBLFRIHBEQC-JOCHJYFZSA-N 456.977 5.667 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 408550088 BIQMSWRULHZRGQ-UHFFFAOYSA-N 480.630 5.176 0 40 JKAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 408557876 PEYSFCFHMQUZDQ-UHFFFAOYSA-N 468.937 5.466 0 40 JKAB CCn1c(-c2ccc(Br)cc2)c(C)s/c1=N\C(=O)c1ccc(C(C)(C)C)cc1 408560097 BXLNXGXAZQJMKR-LVWGJNHUSA-N 457.437 6.346 0 40 JKAB CC(C)OC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 408619750 HDZJIAYYZLSBSE-OMICENBGSA-N 489.571 5.675 0 40 JKAB COc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 408647642 TVFNQIVQBSXSBE-UHFFFAOYSA-N 481.504 5.514 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4cccc5ccccc45)C3)c2)c(C)c1 408648426 YBRJQGSIUMCPFC-QHCPKHFHSA-N 477.564 5.701 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc1 408670384 ZYOUBHBSSVPQGR-UHFFFAOYSA-N 490.556 5.477 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408693851 GAFNJEOQQRUFIE-UHFFFAOYSA-N 473.747 6.155 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c(C)c1 408694195 FHBHPGRPZGCUEK-INIZCTEOSA-N 493.412 5.817 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(Cl)cc1C(F)(F)F 408700450 GEPJVTVZACVXIJ-UHFFFAOYSA-N 474.932 5.340 0 40 JKAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)ccc4C)cc3)oc12 408701002 PWATZUKOMURHPD-UHFFFAOYSA-N 450.516 5.111 0 40 JKAB CN(Cc1ccccc1)C(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704193 KSPDAMIYYDPBEU-RUZDIDTESA-N 450.991 5.386 0 40 JKAB CC(C)Oc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408705181 ZJXCRDYVXCIBFV-AREMUKBSSA-N 481.017 6.154 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5cc(C)ccc5C4=C[C@H](c4ccccc4)[C@@H]3C2=O)c(C)c1 408731731 MTUPIYYLNQFPEV-DXXVALNZSA-N 463.533 5.134 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)Cc2ccc(Cl)c(Cl)c2)cc1 409004127 ARYLIRIVDKLLGI-SFHVURJKSA-N 491.440 5.370 0 40 JKAB CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)C1=O 409095004 GGTAXLJBBQQATE-BKUYFWCQSA-N 498.398 6.246 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)c1 409096825 GSDIQASIGIBAPO-UHFFFAOYSA-N 466.969 6.074 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3F)nnc2-c2ccccc2)cc1 409100333 UNEASZSABNOJQL-UHFFFAOYSA-N 497.393 5.875 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1OCc1ccc(Br)cc1 409110333 UPYYCWQXNZDNIN-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB CCCc1sc2nc(SCCCc3ccccc3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409118839 OPYLCNSAFIWCJD-UHFFFAOYSA-N 464.656 6.442 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3ccccc3F)c(OCC)c2)cc1 409120085 RMRKSDKBDHDXNL-UHFFFAOYSA-N 474.370 6.577 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(CC(=O)N3CCCC[C@@H]3C)c12 409124440 HRPYKXFBYOGFQR-WBRURWICSA-N 453.608 5.049 0 40 JKAB Fc1ccc(NCc2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)cc1 409196409 URAIXJMHNHZLSY-UHFFFAOYSA-N 483.150 6.681 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409268629 WVMACNXQOMHABW-KWKXUMAYSA-N 491.404 7.137 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1OC 409338089 CXMNUOYWPGPLJS-PGECNJAHSA-N 482.602 5.671 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCc1ccncc1 409341691 FANVZIDCSPUYET-YDZHTSKRSA-N 494.956 5.242 0 40 JKAB Cc1cc(C(=O)N2CCCC[C@H]2C)ccc1NC(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 519098246 VHZDKNAGFFDTKI-HRFSGMKKSA-N 497.595 5.204 0 40 JKAB CC(C)N1Cc2ccccc2CC2(CCN(C(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)CC2)C1=O 585105802 OUCAXTZYNBUJAV-BJKOFHAPSA-N 451.010 5.046 0 40 JKAB CCc1nccn1CCOc1cccc(CN2CCC[C@@](COc3ccccc3F)(OC)CC2)c1 585270195 CVNWMYFZPPFXHI-MUUNZHRXSA-N 481.612 5.114 0 40 JKAB COc1ccc(C(=O)N2CCCCCCCN(C(C)=O)c3ccccc3C2)cc1CN1CCCCC1 643567837 ZDEDHSRSLITHRL-UHFFFAOYSA-N 491.676 5.641 0 40 JKAB CCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)csc1NC(=O)c1ccc(F)c(F)c1 707050 VUGNHNZMCXZGGB-UHFFFAOYSA-N 477.485 5.148 0 40 JKAB O=C1C(Nc2cccc(C(F)(F)F)c2)=C(SCc2ccco2)C(=O)N1Cc1ccccc1 938237 FNPRHHVKAKULBA-UHFFFAOYSA-N 458.461 5.424 0 40 JKAB Cn1cc([C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c2ccccc21 1065166 GTIMHWQAGLUSOG-INIZCTEOSA-N 452.190 5.222 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2CCc2ccccc2)c(C)c1 1223712 QCSSRBABBBWERM-UHFFFAOYSA-N 458.587 5.241 0 40 JKAB CCCc1nc2sc3c(SCC(=O)Nc4ccccn4)ncnc3c2c2c1COC(C)(C)C2 1241457 KCDWNEXUNCMKRZ-UHFFFAOYSA-N 479.631 5.169 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 1312232 SQLZOFVZJONZAA-GORDUTHDSA-N 475.294 5.509 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(C)cc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 1327540 YOFPWBFTZUQNDR-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB Cc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(Cl)cc2)cc1 1333116 QUCXKHGHISQINH-XMMPIXPASA-N 474.923 5.604 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccc1F 1336055 PWHLNIPENMMUPI-SANMLTNESA-N 480.605 5.662 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1352968 WHGVAPSZOJGQBG-QFIPXVFZSA-N 452.986 5.008 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4N4CCCCC4)n12)CCCC3 1372323 ZNAKIXVVWAHGMZ-UHFFFAOYSA-N 492.674 5.247 0 40 JKAB CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374270 ORIHWOSIXKVEHE-HHHXNRCGSA-N 496.590 5.164 0 40 JKAB O=C1N[C@H](c2ccc(-c3ccccc3Cl)o2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 1464495 KUYQRMQSFAKNDF-DBXWQHBBSA-N 499.272 5.357 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)c1ccc(Cl)c(Cl)c1 1775186 FMEZHNIIAGXYSW-UHFFFAOYSA-N 461.684 6.765 0 40 JKAB COC(=O)Nc1sc(-c2nc(-c3cccs3)c(NC(=O)OC)s2)nc1-c1cccs1 1797359 UMIZCBLNBNKYBY-UHFFFAOYSA-N 478.602 6.080 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2cccc(Br)c2)oc1N1CCCCCC1 1805414 QSODAINMHIUHCV-UHFFFAOYSA-N 461.381 5.317 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OC[C@@H](O)CN4CCC(C)CC4)ccc3c2=O)c1 1811015 WJEAZGWAJLCRMJ-SFHVURJKSA-N 491.506 5.384 0 40 JKAB COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1ncnc2sc3c(c12)CCCC3 1896204 NXEKPYLWBOGYCZ-UHFFFAOYSA-N 495.651 5.816 0 40 JKAB CCOc1ccccc1Oc1c(C(F)(F)F)oc2cc(OC(=O)c3ccc(C)cc3)ccc2c1=O 1936394 SWTISBSHZDCPMK-UHFFFAOYSA-N 484.426 6.530 0 40 JKAB biogenic CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4Cl)noc3C)c2C(N)=O)C1 2081677 QBMKVAOPMNQTGY-CQSZACIVSA-N 486.037 6.257 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(c2ccc(Cl)c(Cl)c2)C4)cc1 2123722 BNEWJMDOFYIISP-UHFFFAOYSA-N 454.309 6.132 0 40 JKAB biogenic O=C(NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(-c2ccccc2)cc1 2135863 OQTYDPGPXAYWSS-UHFFFAOYSA-N 493.654 5.091 0 40 JKAB CC(C)(C)c1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc(C(C)(C)C)c1O 2168632 CINWGFNFQVHEPB-BKUYFWCQSA-N 486.033 6.560 0 40 JKAB Cc1cccc(-n2c(SCc3ccccc3C)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1 2211024 RVMWUVXWJHUNFP-UHFFFAOYSA-N 492.688 7.567 0 40 JKAB CCCOC(=O)c1ccc(-n2c(N)c(C(=O)OCc3ccccc3)c3nc4ccccc4nc32)cc1 2240860 DIOSLSFGLVGJJZ-UHFFFAOYSA-N 480.524 5.080 0 40 JKAB CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F 2311521 FFRDYDWGMYQFCR-QGZVFWFLSA-N 468.781 5.022 0 40 JKAB CCOc1ccc(NC(=O)c2c(N)n(-c3cc(C)cc(C)c3)c3nc4ccccc4nc23)cc1 2336865 IRNVXOREXMYXGH-UHFFFAOYSA-N 451.530 5.424 0 40 JKAB COc1ccc(Oc2c(C)oc3cc(OCc4ccc(Br)cc4)ccc3c2=O)cc1 2419743 JMLKCUJJMRLJRH-UHFFFAOYSA-N 467.315 6.244 0 40 JKAB biogenic CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)s1 2424297 NFZDRWZJXRNZRL-GOSISDBHSA-N 472.353 5.572 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2435809 KKWGKHRFDNVIQI-RUZDIDTESA-N 489.955 5.913 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccc(Cl)c2)N2N=CNC2=N3)c(OC)c1 2449874 HYXWPFBCQCJKOW-RPBOFIJWSA-N 472.932 5.161 0 40 JKAB Clc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(Cl)cc3)cc2)cc1 2528026 SQYNUFZUOMNRHQ-UHFFFAOYSA-N 481.426 9.933 0 40 JKAB in-vitro Cc1ccccc1-n1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccc(C(C)(C)C)cc1 2644182 VDFPHNPBZSVOFX-UHFFFAOYSA-N 474.605 6.410 0 40 JKAB COc1cccc(-c2nnc(S[C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)n2C)c1 2664931 LWSNXDZVZKSTKY-DEOSSOPVSA-N 454.555 5.688 0 40 JKAB aggregator CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2704323 DXRHABPDXLCECF-RUZDIDTESA-N 469.493 5.056 0 40 JKAB CCN(CC)CCn1c(NC(=O)c2cc(-c3cnn(CC)c3)nc3ccccc23)nc2ccccc21 2804481 BXVPAFDBAJPWKO-UHFFFAOYSA-N 481.604 5.062 0 40 JKAB O=C(COC(=O)[C@@H](Sc1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1 3248390 QBIPVPGMCVUEHR-NDEPHWFRSA-N 467.590 5.969 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3ccccc3C(C)C)c3ccccc3n2)cc(OC)c1OC 3270476 UGWZLNLMKUXQSZ-UHFFFAOYSA-N 456.542 6.303 0 40 JKAB CSc1ncccc1C(=O)O[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 3274485 FWRPEMJHYGMIOA-SFHVURJKSA-N 480.895 6.013 0 40 JKAB COCCCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nnc1-c1ccc(Cl)cc1 3342105 UBWWSVCPJNJMBW-UHFFFAOYSA-N 499.036 5.670 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCc3cc(=O)oc4c(C)c(C)ccc34)cc2)cc1C 3347413 QFMAZUSQYALDIV-UHFFFAOYSA-N 491.565 5.184 0 40 JKAB COC(=O)c1sc2nc(C)nc(SCC(=O)N3c4ccccc4Sc4ccccc43)c2c1C 3358226 CDNNPUYYERTABN-UHFFFAOYSA-N 493.635 6.016 0 40 JKAB O=C(c1ccccc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cc(Cl)ccc1Cl 3653780 NGZLJGIJYPCKFR-UHFFFAOYSA-N 480.350 5.197 0 40 JKAB O=C1c2ccccc2N[C@H](c2ccc(OCc3ccccc3Cl)cc2)N1c1ccc(Cl)cc1 3663906 IONOFRRASRLYJJ-SANMLTNESA-N 475.375 7.344 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)n2-c2ccccc2)cc1 5928224 CMHODBWYTGRDAS-SFHVURJKSA-N 482.613 6.055 0 40 JKAB CCn1c(CNc2cccc(Cl)c2)nnc1S[C@H](C)C(=O)Nc1cccc(Cl)c1 6878549 OFNUSKGEJBKSTK-CYBMUJFWSA-N 450.395 5.336 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 8435369 QGJRREZQWWJOKJ-RUZDIDTESA-N 474.391 7.215 0 40 JKAB c1ccc(-c2csc(SCc3ccccc3CSc3nc(-c4ccccc4)cs3)n2)cc1 8445475 QSSJDZAQOOXMCW-UHFFFAOYSA-N 488.728 8.518 0 40 JKAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3=C(c3ccc(C)cc3)c3ccc(C)cc3)[C@H]2C1=O 8452766 MBUZLQHZBJEZQJ-DZRFEFHFSA-N 489.571 5.514 0 40 JKAB CC(C)Cc1ccc(-c2cc(C(=O)NC3CCCCCCCCCCC3)c3ccccc3n2)cc1 8454456 GRSIQHSPKJGESO-UHFFFAOYSA-N 470.701 8.503 0 40 JKAB COc1ccc2c(c1)c(NCCCCCCNc1cc(C)[n+](C)c3ccc(OC)cc13)cc(C)[n+]2C 8614367 LNWLFYFGJLTVFM-UHFFFAOYSA-P 488.676 5.360 0 40 JKAB CCOc1ccccc1N(CC(=O)N/C=C/c1cccc2ccccc12)S(=O)(=O)c1ccccc1 8742088 NYKAGJZBPLWSAU-FMQUCBEESA-N 486.593 5.221 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 8831824 HZMBSKDCJNKDIB-JXMROGBWSA-N 459.785 7.575 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1 8832819 YOUYQPAGUVWWJK-OVCLIPMQSA-N 485.609 5.831 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 8833062 NUMICFIKDLXWGT-UHFFFAOYSA-N 488.396 5.690 0 40 JKAB Cc1ccc(-c2cn3c(C(=O)Nc4ccc(Cl)cc4)c(-c4ccccc4)c4c3n2CCCC4)cc1 8968787 FDZGQYQPDSPMNV-UHFFFAOYSA-N 480.011 7.625 0 40 JKAB C[C@H]1C[C@@H](N(C(=O)COc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 8971150 GXTXIGCFGDZIPY-HFZDXXHNSA-N 466.537 5.872 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C)c1ccc(F)cc1 9053619 YZBYTNCSCMRWOZ-XGHQBKJUSA-N 453.587 5.200 0 40 JKAB COc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 9064948 MUWLGFFVEZZBBR-QPJJXVBHSA-N 463.342 5.494 0 40 JKAB CCCSC1=NC2(CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)N=C1c1ccccc1 9300121 JXWOFGLZSUFQCF-UHFFFAOYSA-N 483.703 5.510 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)cc(Cl)c3)s2)c1 9365071 FVWZDVXSRMNEPU-UHFFFAOYSA-N 467.403 5.445 0 40 JKAB CCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 9435956 UCGMGQARCYVONV-UHFFFAOYSA-N 477.001 5.273 0 40 JKAB Cc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3ccc(Br)cc3)C2)cc1 9439165 OQMFHSSESHVFDU-JOCHJYFZSA-N 453.767 6.402 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 9464199 UVIARDIRHTUJEU-UHFFFAOYSA-N 486.641 6.267 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)o1 9470224 SZGMQWFYEWASIL-GHTZIAJQSA-N 478.173 6.900 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 9664635 PJCCHGHCFMFNJO-UHFFFAOYSA-N 469.632 5.191 0 40 JKAB COc1ccc(/C=C(\C(=O)N(CCc2ccccc2)Cc2ccccc2)n2ccccc2=O)cc1OC 9763466 PWWXRDNWNDUENA-SZXQPVLSSA-N 494.591 5.135 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nnc(C)s2)cc1 9782047 SOJJUUHWMNDANX-HSZRJFAPSA-N 474.611 5.478 0 40 JKAB CCCCCC[C@H](C)NC(=O)[C@H]1CS[C@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 9850577 SLTWEJFLRIURIQ-LDQXTDLNSA-N 455.064 6.166 0 40 JKAB O=C(Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1)c1cccc(Cl)c1 9858793 XNRMEURGYDZWGJ-UHFFFAOYSA-N 495.004 5.683 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1 10276069 LIPYYAYYXSATAD-LJQANCHMSA-N 482.621 5.580 0 40 JKAB CCOc1ccc2nc(S[C@H](C)C(=O)Nc3ccc(C(=O)Nc4ccccc4OC)cc3)[nH]c2c1 10732668 GYKTYIQCKYGRMD-MRXNPFEDSA-N 490.585 5.342 0 40 JKAB COc1ccccc1Cn1c([C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)nc2ccccc21 12062088 KDCSBIRWHZEKLF-GOSISDBHSA-N 461.949 5.276 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CCc2nc3ccccc3s2)cc1 12312205 RXPBFAKYLYGGBW-DEOSSOPVSA-N 499.592 5.159 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\Nc3cc(Cl)cc(Cl)c3)c3ccccc3C2=O)cc1 12312254 NSGXJFZPQFXCSU-XKZIYDEJSA-N 453.325 5.638 0 40 JKAB COc1ccc(CN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccc(OC)c2)cc1 12479101 RTOOYNNHGVXJRA-AREMUKBSSA-N 476.573 5.129 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1 12565682 MFJUXPBSHQIEPB-LJQANCHMSA-N 462.575 5.109 0 40 JKAB Cc1cc(Br)c(NC(=O)CN2CCCSc3ccccc32)c(Br)c1 12759784 IHCAUCGTNIDDJD-UHFFFAOYSA-N 470.230 5.461 0 40 JKAB COc1cc(NC(=O)c2cc(-c3cc(C)sc3C)nc3onc(C)c23)cc(OC)c1OC 12831323 RJGKREVSQUEVRG-UHFFFAOYSA-N 453.520 5.155 0 40 JKAB Cc1ccc2nc(SCC(=O)Nc3sc4c(c3C(=O)OC(C)C)CC[C@H](C)C4)[nH]c2c1 13038231 MGEDLLMCBFNETG-AWEZNQCLSA-N 457.621 5.354 0 40 JKAB COc1cccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SCC(=O)N2CCCC[C@H]2C)c1 13038352 IQKGLIAVNMSQRF-UVPCLOGWSA-N 491.657 5.697 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc1 13062008 MCBFPZJIBRLABJ-QHAWAJNXSA-N 480.605 5.162 0 40 JKAB COc1ccc(-c2cnnn2-c2ccc(C(=O)Nc3ccc(Br)cc3F)cc2)cc1 13114417 VKIMIOASCUSESG-UHFFFAOYSA-N 467.298 5.097 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3Cl)n2CC(C)C)cc1 13137303 KCKMBUZVPSIUAP-UHFFFAOYSA-N 459.015 5.611 0 40 JKAB CCOC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 13498371 NOEITUZRSQSFSX-AREMUKBSSA-N 490.625 5.301 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500099 HURNFULKJYIVMN-XMMPIXPASA-N 462.642 5.614 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500506 YSKIVUMMXRGSCW-AREMUKBSSA-N 486.664 5.410 0 40 JKAB CCOc1cccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 13502318 QNNMJGLODZHDFA-AREMUKBSSA-N 475.564 5.456 0 40 JKAB COc1ccccc1[C@H]1c2c(C)nn(-c3ccccc3)c2Oc2ncn3nc(-c4ccco4)nc3c21 13555603 XGVOZDDYFQGMNR-QFIPXVFZSA-N 476.496 5.173 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1F 14010202 VUHLTZCAXAOFKT-XKZIYDEJSA-N 464.468 5.035 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)c1 14117109 QXMOCQHBCFEEOU-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc(C3CC3)n2Cc2ccccc2)cs1 14124431 FLYIFNDHPNHCST-UHFFFAOYSA-N 461.616 5.637 0 40 JKAB COc1ccccc1[C@@H]1[C@H](C(=O)Nc2nc(C)c(C(C)=O)s2)CCC(=O)N1c1ccc(C)cc1 14252493 WELGVMKAKHKCMO-NFBKMPQASA-N 477.586 5.094 0 40 JKAB COc1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)c3)nc2c1 14270737 UVWYSUIVDIUAPD-NTEUORMPSA-N 471.582 6.153 0 40 JKAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2)CC1 14277258 QMJRZYZCCWHOJU-UHFFFAOYSA-N 483.037 5.177 0 40 JKAB C[C@@H]1CCC[C@@H](NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)[C@@H]1C 14356435 JMAJSYOEYREZQO-DRSNIGMVSA-N 494.064 6.102 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CC[C@H]2Cc3ccccc3NC2=O)c1 14849407 SZDKWVDIEIAKSG-KRWDZBQOSA-N 484.474 6.036 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1cc(-c2cccs2)on1 15669798 BUJUXBYLGUQKPM-UHFFFAOYSA-N 453.545 5.119 0 40 JKAB COc1cccc(/C=C/C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)c1 15913341 CYVXGZUKSJXAJC-LFYBBSHMSA-N 477.369 5.455 0 40 JKAB CCCCCCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1c[nH]c2ccccc12 16207336 PXTWJRAOGUXERL-UHFFFAOYSA-N 458.591 5.536 0 40 JKAB CCOc1cc(CNC2CCCCCC2)cc(Br)c1OCc1ccc(Cl)cc1 16688424 KCQMKVWDVYZZSW-UHFFFAOYSA-N 466.847 6.893 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccsc1-c1nc(-c2cccc(C(F)(F)F)c2)no1 16845991 IQLGRVCJRTTXCD-UHFFFAOYSA-N 465.478 5.309 0 40 JKAB CCN1CCc2c(sc(NC(=O)c3c(F)cccc3F)c2-c2nc3ccccc3s2)C1 17288779 AZBWJNGXYBGLDU-UHFFFAOYSA-N 455.555 5.933 0 40 JKAB Cc1ccc(CN(CCc2ccccc2)C(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)s1 19296292 SFXUAVMOFYVSBE-UHFFFAOYSA-N 479.623 5.509 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(Cl)cc2)C2CCCCC2)cc1Cl 20014384 XYXWDCIVKDWYDN-MRXNPFEDSA-N 499.460 5.203 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2cccc(Cl)c2)cc1 20049863 JYSOPHVNECEPGW-IBGZPJMESA-N 487.021 5.038 0 40 JKAB CCOc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(C)CC2)cc1 20193406 ICDTVEJVZZSAAH-VWLOTQADSA-N 463.647 5.353 0 40 JKAB O=C(Nc1nc2ccc(NC(=O)c3ccc(-c4ccc(F)c(Cl)c4)o3)cc2s1)c1ccco1 20411082 VHHSNQFTBPHXTA-UHFFFAOYSA-N 481.892 6.446 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1 20411147 KUBOCUYNAAZUFR-UHFFFAOYSA-N 480.571 5.057 0 40 JKAB O=C(CN(Cc1ccc2c(c1)OCO2)C1CCCC1)Nc1c(Cl)cccc1C(F)(F)F 22015051 WDAFFJUXFAEWCI-UHFFFAOYSA-N 454.876 5.471 0 40 JKAB CC(C)(C)CC(C)(C)NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 22076268 YJVZWACVCFABGU-UHFFFAOYSA-N 473.282 7.639 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1 22109825 MUKYEVPBUQEXKB-UHFFFAOYSA-N 495.418 5.516 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)ccc1NC(=O)C(C)C 22534681 DVILBXDGAAYPIR-FMIVXFBMSA-N 452.938 6.163 0 40 JKAB O=Cc1cn(CC(=O)Nc2ccc(Br)c(Cl)c2)c2ccc(Br)cc12 22706570 GCCXMCQXFFAGJP-UHFFFAOYSA-N 470.548 5.271 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=S)NC(=O)c2cccc(Cl)c2Cl)cc1 22746132 XBQYSAAHDIVILM-UHFFFAOYSA-N 488.396 5.287 0 40 JKAB CC1CCN([C@H](c2ccc(Br)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852074 ADYYPZITQFBXQK-QGZVFWFLSA-N 473.396 5.340 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 26120551 AYJHUGNPLQIXRW-UHFFFAOYSA-N 460.665 5.568 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CCS(=O)(=O)C1 27664054 YFHUPRUXPWKIBW-HXUWFJFHSA-N 478.397 5.012 0 40 JKAB Cn1c(SCc2ccc(Br)cc2)nnc(Nc2cc(Cl)cc(Cl)c2)c1=O 28536947 BAVTWFBEQRGBPE-UHFFFAOYSA-N 472.195 5.281 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4C)ccc3o2)cc1Br 32109307 YPORMEXSCVFVOG-UHFFFAOYSA-N 496.386 5.701 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccccc2)cc1 32685702 ZTRYHKVNYIGGIL-UHFFFAOYSA-N 472.570 5.150 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1cccc2cccnc12 32815394 DACUUMJZHQZIAZ-RUZDIDTESA-N 458.521 5.441 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3Cc3cccc(OC)c3)c(C)o2)cc1 32984760 LUNPFKDUMTYKBF-UHFFFAOYSA-N 499.592 5.718 0 40 JKAB Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2ccccc2c(=O)n1C1CCCC1 32984857 JYTZXDDKMWMYRF-UHFFFAOYSA-N 451.979 6.421 0 40 JKAB CCOc1ccc(NC(=O)c2cc(Br)c(OCc3ccc(C)cc3)c(OCC)c2)cc1 35402592 ZZSIYDCZSMRZGP-UHFFFAOYSA-N 484.390 6.386 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4ccn(Cc5ccccc5C)n4)c23)cc1 36619146 BCGYEWWQGAKMIG-UHFFFAOYSA-N 479.540 5.581 0 40 JKAB CC(C)c1ccc(C(=O)Cn2nc(-c3ccco3)c3sc(N4CCCCC4)nc3c2=O)cc1 36685848 JCAADSSUWJAPAQ-UHFFFAOYSA-N 462.575 5.110 0 40 JKAB Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)Nc3c(C)cccc3C)cc2)o1 38653358 PQTARIBQAVBKSL-UHFFFAOYSA-N 474.586 5.051 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1 39755161 QNNVDACSJSOPGS-UHFFFAOYSA-N 464.550 5.792 0 40 JKAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)c1ccc(C)cc1 44900281 FDOHCEKLSUMFLH-QFIPXVFZSA-N 483.461 5.111 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(CN4CCOCC4)cc3)c2)cc1 44938931 VGGATANYVONDNN-UHFFFAOYSA-N 456.586 5.300 0 40 JKAB COc1cc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1OCc1ccccc1 45500595 JDJYMGMABCRVOD-UHFFFAOYSA-N 485.506 5.041 0 40 JKAB CC(C)c1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4cccc(F)c4)cc3)cn2)cc1 49422065 OUVFJENSMGYDHJ-UHFFFAOYSA-N 456.521 5.699 0 40 JKAB COc1ccc(CCC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cccc(C)c4)c3)cc2)cc1 49422200 QWVRWXFHSJBRQZ-UHFFFAOYSA-N 468.557 5.072 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12 59501317 LJGKLAVMTFDWHR-LCAOSWTRSA-N 489.615 6.409 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1[C@H](O)c1ccccc1 72230073 MBRWOZAGTFMXFT-YEJXKQKISA-N 450.749 6.135 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)C(=O)O 72320123 IAWGZKRQDHPFCZ-HHGGCAHTSA-N 498.748 7.804 0 40 JKAB biogenic,in-vitro CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 100447425 OTJABGLNFNSTKM-RLBLXZPPSA-N 491.565 5.076 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)C1 101675381 BPTZHKQIOGROAV-UQBPGWFLSA-N 450.608 5.106 0 40 JKAB O=C(COc1ccc(Oc2ccccc2)cc1)Nc1ccc(C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1 102966577 ZMOHRMLXEWRHHQ-WWJCJQDFSA-N 488.027 7.326 0 40 JKAB COc1cc(-c2cc(C(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c3ccccc3n2)cc(OC)c1OC 103012832 JVBCGXWWTSCWOO-XKGFGPFHSA-N 460.574 5.482 0 40 JKAB C[C@@H](NC(=O)Cc1ccc(Cl)cc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 108976485 IMKWIHKRTMRYJI-CJAUYULYSA-N 472.029 5.151 0 40 JKAB CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)S2)cc1 110702255 XNMNYTHSWKLSSU-KOEQRZSOSA-N 492.044 6.657 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 222627299 WADYNNNCVKVKCQ-RUZDIDTESA-N 497.010 5.270 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 222799200 LORYFTOAYUMADC-NRFANRHFSA-N 465.421 5.321 0 40 JKAB Cc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1C 222802231 MHQYGHOSDVNTDG-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 222826050 LBXUWSDSHSOGAR-MRXNPFEDSA-N 467.462 5.559 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1 223187909 RASRQHSIPNZEER-IRXDYDNUSA-N 495.458 5.153 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 223260732 BBIYKYNLJSMAPH-HOFKKMOUSA-N 474.670 5.475 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1C 223447099 KERLZRQDLNZQTA-GOSISDBHSA-N 497.488 5.338 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1Cl 223488944 WSRXURKENXNJHI-GOTSBHOMSA-N 463.969 5.233 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)cc1 223531394 DNFNTBBWCSNYKE-DNQXCXABSA-N 458.612 5.702 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccccc2C(C)C)ccc1C 223767159 YJKWFRHQKCASCO-UHFFFAOYSA-N 466.603 5.036 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 223770060 XTNAOLZKKCGUKD-GDLZYMKVSA-N 486.656 5.527 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 223808785 OQBCCCQMFFDJBY-NRFANRHFSA-N 451.394 5.096 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 223984370 RLBMPVFBBRQEFT-JWQCQUIFSA-N 471.561 5.147 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1ccc(N2CCCc3ccccc32)nc1 223993884 TXTQKNKKFNGUBG-UHFFFAOYSA-N 456.659 6.354 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c1 224072440 NCUUAZKNQFTIAB-UHFFFAOYSA-N 493.412 5.358 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)ccc1NC(=O)C(C)C 224099951 FJKBRPIQSCTISR-DNQXCXABSA-N 461.635 5.544 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccc(Cl)cc1 224159319 KKHQHSCOYDWLKE-UHFFFAOYSA-N 473.956 6.759 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)cc1 224231642 NOTSPSJRUBZHTN-RPBOFIJWSA-N 457.624 6.620 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224273799 NDBCCAMGJIGUOZ-SSEXGKCCSA-N 482.668 6.383 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)cc1 224312173 POHBDGYUCXMSBH-CLJLJLNGSA-N 454.599 5.675 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1C1CCCCC1 224462012 ZHMPFZGKXBXSIV-RPBOFIJWSA-N 465.066 6.836 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccc(OC)cc1 224605034 IDMAJFDYHQGAQA-JXMROGBWSA-N 486.612 5.144 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224780086 GECHZFWXOKNMJL-UHFFFAOYSA-N 493.412 5.383 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Br)cc3F)o2)c1 224900516 UJBQDAKNRMZFBB-UHFFFAOYSA-N 467.294 6.171 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 224934676 KRLVMERXXWDNSN-KRWDZBQOSA-N 451.394 5.096 0 40 JKAB C[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 224950104 ZGIMRUBBHLBYNV-NRFANRHFSA-N 493.629 5.262 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225008178 HUADSYRHFQIZAA-SJORKVTESA-N 467.462 5.559 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)cc1 225242382 AAJNMBTWRLSGGD-XMMPIXPASA-N 475.460 6.101 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 225270294 UQKCYXGANNFVOH-CABCVRRESA-N 471.812 5.358 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 225354164 JKEAXBGUHRUXCL-RUZDIDTESA-N 487.109 6.121 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)N[C@H](C)CC)c(Br)c1 225480388 PLLOPUMLTRKABF-GCJKJVERSA-N 489.454 5.112 0 40 JKAB CC(C)c1ccc(NC(=O)Cn2nc(Nc3ccccc3)c(-c3nc(-c4ccccc4)no3)c2N)cc1 225545137 QIZVKHYZUPLTHE-UHFFFAOYSA-N 493.571 5.688 0 40 JKAB CC(C)Oc1cccc(CCCNC(=S)Nc2ccc(CSc3ccccc3)cc2)c1 225565106 VCKUNGKIOMKWHE-UHFFFAOYSA-N 450.673 6.685 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 225696139 PJCVNZWXBCBVNF-VFNWGFHPSA-N 485.839 5.748 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225864637 SETHFZBEXZPZNL-UHFFFAOYSA-N 495.815 6.041 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)N(CCO)Cc4ccncc4)ccc3O2)cc1 257208247 BLIFLAVMTIQBRL-SSEXGKCCSA-N 472.629 5.095 0 40 JKAB Cc1cccc(Oc2nccnc2[C@@H]2CCCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)c1 257287560 PQLUJGPBDFWMLW-XMMPIXPASA-N 471.601 5.323 0 40 JKAB C[C@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CC(=O)O)Cc3ccc(F)cc3Cl)ccc2O1 257317776 VLBWMDYZOJXKLN-MHZLTWQESA-N 499.941 5.210 0 40 JKAB O=C(c1ccc(Cn2cccn2)cc1)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257325823 WUOIZISGGRADFR-HSZRJFAPSA-N 479.506 5.708 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@H]2CCCO2)N1c1ccc(Oc2ccccc2)cc1 260910232 CLJDVRJIVAAUIG-RTVRTQBESA-N 496.636 6.032 0 40 JKAB Cc1ccc(NC(=O)COc2cccc([C@H]3SCC(=O)N3c3ccc(Cl)cc3)c2)cc1 408557517 OAPAUZHZYVCHEF-XMMPIXPASA-N 452.963 5.445 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 408604801 FWVIGVSHYMYJCU-UHFFFAOYSA-N 469.181 7.395 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(C)c1 408604874 IXNOASLWOWVQIC-UHFFFAOYSA-N 456.995 5.826 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OCc1cccc(F)c1 408609313 MXFMOJNTQCIMOD-UHFFFAOYSA-N 478.789 7.140 0 40 JKAB CCCOc1c(I)cc(CNc2ccc(Cl)cc2Cl)cc1OC 408610649 QYYWDFAONFLXQU-UHFFFAOYSA-N 466.146 6.008 0 40 JKAB Cc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C 408622084 UEBQXSAXUGVBIB-UHFFFAOYSA-N 484.621 5.932 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(NC(=O)c5ccc(C)cc5)cc4)cc3)C(=O)[C@H]2C1 408682924 LRQXCELMDZRCCM-UIOOFZCWSA-N 493.563 5.345 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(Cl)cc2)c1 408693717 CJQLTEGWOIKCID-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Cl)c3C)nn2-c2ccc(Cl)c(Cl)c2)cc1 408697585 IFXPOPIIYFWWMZ-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(C)c3C)nc2-c2ccc(Br)cc2)cc1 408697617 IPSQVPHIJMBSPL-UHFFFAOYSA-N 491.389 5.965 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(Br)c2)nc1-c1cccc(Cl)c1 408699995 YEACIHAPOVWUPP-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccccc3OCc3ccc(Br)cc3)S2)cc1 408774194 AWWFCHSFKXNYQH-LWUPDDLQSA-N 495.442 6.190 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)N1c1ccccc1 408901387 DUPDPLXRWXYPBY-PCLIKHOPSA-N 471.965 7.313 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)o1 408930192 TXIVGTUOVGTGGY-YBFXNURJSA-N 471.738 5.764 0 40 JKAB S=C(Nc1ccc2ccccc2c1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 408980636 RUYDYNXCRBBMQP-UHFFFAOYSA-N 462.534 7.112 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(Cl)cc3)N2[C@H]1c1ccc(OC)cc1OC 408988035 GRSFCWRMFFSUTD-QFIPXVFZSA-N 470.978 5.652 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C(=O)O1 409002808 AYASUXXPAMRHNY-MTJSOVHGSA-N 454.309 5.926 0 40 JKAB O=C(CN1C(=O)N/C(=C\c2ccc(Sc3ccc(Cl)cc3)s2)C1=O)Nc1ccccc1F 409022794 SWZJFHWPZGKVOT-WQRHYEAKSA-N 487.965 5.223 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@]2(O)C(F)(F)F)c1 409096884 FFGITMJJOZETCR-CEXJFXJFSA-N 454.533 5.409 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C1=O 409106547 MONYPURJDUFANQ-CXUHLZMHSA-N 470.747 5.877 0 40 JKAB Cc1ccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1Cl 409110655 FSIKGOAVLPURQD-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB CCc1ccc(NCc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1 409118345 PEOQPVDCSMQFEI-UHFFFAOYSA-N 460.799 6.865 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409150347 BPSIADVNNRJAQK-HSZRJFAPSA-N 479.650 5.279 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1F 409162742 ZLBMTHMOSDIIJY-XMMPIXPASA-N 499.991 6.264 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 409167544 IPQCOBLNFAYCKJ-XDHOZWIPSA-N 489.391 5.221 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O)Nc1cccc(Cl)c1 409167729 JMUMXJFBNKQYKT-LPYMAVHISA-N 478.957 5.594 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)N1Cc1ccccc1 409204199 DHVCWQBFIIRNBF-FYJGNVAPSA-N 497.776 5.774 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409260248 NHBAMUFKUHGHCU-UHFFFAOYSA-N 473.400 6.557 0 40 JKAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c1 409266345 YECCTONCWVIAOT-UHFFFAOYSA-N 469.946 5.458 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)ccc1Cl 409328068 YQBZXHFHSVCPRW-XMMPIXPASA-N 480.973 5.153 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(F)cc3)C2=O)c1 409343081 CRHBJHVIBUXWFL-OYKKKHCWSA-N 490.556 5.697 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccccc3Br)[C@@](O)(C(F)(F)F)[C@H]2C1 409348959 QFJLFPLRYBPKLZ-UHYGZKCKSA-N 461.322 5.364 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(Cl)c(C)c3)[C@](O)(C(F)(F)F)[C@H]2C1 409353407 KFZHJHQDOLFMJH-IVZHQMGZSA-N 460.924 5.329 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 409373903 VSIFDPDNFNUVIZ-RUZDIDTESA-N 492.959 5.256 0 40 JKAB CCCc1ccc(OCc2nc(N3CCC[C@H]3c3ccc(Br)cc3)ncc2C(=O)O)cc1 585266248 ZENAAIVAAJDVSH-QHCPKHFHSA-N 496.405 5.810 0 40 JKAB CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccc(C)cc4)ccc3O2)cc1 585267457 NBJJGFHYEMGXFK-SSEXGKCCSA-N 471.597 5.611 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)Cc1ccccc1Cl 643584008 HPMVNLKKFIPXPI-NRFANRHFSA-N 457.014 5.071 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C1 1857779192 CVKZWRTYHCDWTE-CZZVBABYSA-N 472.666 5.544 0 40 JKAB O=C1NCCOCCCCN(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)COc2ccccc21 2037988664 CQSGEBJGQJIQNC-SANMLTNESA-N 493.047 5.373 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(c5ccccc5Cl)=CC[C@]4(C)[C@H]3CC[C@]12C 2049238280 BQBVZUDGVJUZTI-LKDLZHDCSA-N 481.208 10.455 0 40 JKAB O=S(=O)(c1ccc2cccc3c2c1CC3)N1CCS[C@H]1c1ccc(Br)cc1 855104 YQIXMNDPGYVHOW-NRFANRHFSA-N 460.418 5.137 0 40 JKAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4OC)c3N2)c1 884253 PTBRPDAIWIZTPN-LPHOPBHVSA-N 480.874 5.466 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N1c2ccccc2Sc2ccccc21 886438 IYYMBWXNENQWAH-UHFFFAOYSA-N 493.617 6.251 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 1060733 FWLAYCLPFAXUMT-UHFFFAOYSA-N 487.021 5.614 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 1335726 URXUBHIIUIDPID-UHFFFAOYSA-N 487.556 5.097 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3Cl)cc2c1 1353259 CRHGAQOALQWQRM-UHFFFAOYSA-N 475.932 5.453 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2c1 1500558 HHENMEDYMCYEPY-UHFFFAOYSA-N 458.128 5.629 0 40 JKAB CC(C)Oc1ccc(CSc2ncnc3c2sc2nc(C(C)C)c4c(c23)CC(C)(C)OC4)cc1 1798151 OCBLURBGEYYPHD-UHFFFAOYSA-N 493.698 7.294 0 40 JKAB Cc1cc(C)cc(Oc2coc3cc(OC[C@H](O)CN(C)Cc4ccccc4)ccc3c2=O)c1 1810997 WSVWAQVQGFAFDK-JOCHJYFZSA-N 459.542 5.074 0 40 JKAB Nc1c(Br)cc(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccccc2)cc1Br 1839808 HQQVCEZQICQETI-HXUWFJFHSA-N 489.163 5.575 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc(C)c4)c3)nc2c1 1857948 MDAGPKWYICSURY-MRXNPFEDSA-N 478.017 7.097 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 1867480 KCPPTUGAGUYIBB-NTCAYCPXSA-N 469.338 7.062 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)c(C)c1 2074398 GKXMKJJQIFNKDU-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1ccccc1F)N(C(C)=O)c1ccccc1-2 2104009 NIEHSLNQWQBAFP-QHCPKHFHSA-N 452.555 5.794 0 40 JKAB CCOc1cccc([C@H]2Nc3ccc(C)cc3[C@@H](OC(C)=O)C2(C)C)c1OCc1ccccc1Cl 2138647 PYOFFVNQBIRJEJ-VSGBNLITSA-N 494.031 7.423 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)C2=NC(c3ccc(C)cc3)=C[C@H](c3ccc(C)cc3)N12 2181145 GBWZSMGSHURRDF-RUZDIDTESA-N 450.542 5.454 0 40 JKAB c1ccc(C2=NC3(CC3)C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1 2184581 FWSNMNMPHSOLDB-UHFFFAOYSA-N 499.657 9.244 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2cc(Cl)ccc2Cl)cc1 2240952 KEXCORQXBOYIRN-UHFFFAOYSA-N 489.453 6.266 0 40 JKAB CCCCCCSc1nnc2n(CCCCCC)c3c(c(=O)n12)[C@](C)(CC)Cc1ccccc1-3 2248138 MKCLDEDNZAAEKE-MUUNZHRXSA-N 480.722 7.035 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(Cl)cc2)c1 2323749 JZTGWWUXJSDCPY-UHFFFAOYSA-N 480.977 5.239 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 2337667 HYOZPGUMQCTJRN-DEOSSOPVSA-N 482.561 6.168 0 40 JKAB CCCCOC(=O)c1ccc(-n2c(N)c(C(=O)OCC(CC)CC)c3nc4ccccc4nc32)cc1 2361039 RONBTNVLCNCBGJ-UHFFFAOYSA-N 488.588 5.706 0 40 JKAB O=c1/c(=C/c2ccc(-c3ccc(Br)cc3)o2)sc2nc(-c3cccc(Cl)c3)nn12 2398010 LKWWUTLHGBKZRB-WQRHYEAKSA-N 484.762 5.042 0 40 JKAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)c(C)c2)cc1 2407543 XFMHEMLMUGAXBI-UHFFFAOYSA-N 499.390 5.254 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccc(OC)cc2)cc1 2448504 IFHBBCDTYSVPTE-UHFFFAOYSA-N 488.613 5.457 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)c2nc3ccccc3s2)c1 2624992 JQYSJRFGOCVDCC-QHCPKHFHSA-N 458.583 6.449 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c([nH]c4ccccc43)c2=O)c1 2720753 SMWPLNIGKYLSRO-UHFFFAOYSA-N 490.972 5.260 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Nc3ccc(Br)cc3Br)sc2c1 2737863 DJHUIAXESWCBMO-UHFFFAOYSA-N 459.590 6.640 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)COc3cc(C)ccc3C)c2C(=O)OC)cc1 2889791 YLRFETBHOHFVBF-UHFFFAOYSA-N 453.560 5.625 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C)c4C)c3N2)cc1OC 3012538 FUCVTFODCIHGFF-NQIIRXRSSA-N 474.483 5.430 0 40 JKAB O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1c2ccccc2CCc2ccccc21 3225420 IYMPDZXREGFBLX-UHFFFAOYSA-N 460.599 5.328 0 40 JKAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1 3253114 PKKHIOWMMTUWIQ-UHFFFAOYSA-N 452.554 6.303 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)c2ccccc2Cl)nnc1-c1cccnc1 3259835 CJDWKOXNZRCFBG-UHFFFAOYSA-N 463.006 6.083 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3nc(-c4ccco4)c(-c4ccco4)s3)c3ccccc3n2)cc1 3280449 WSXVWLNTURBDLL-UHFFFAOYSA-N 493.544 7.139 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)c(C)n1Cc1ccccc1Cl 3288298 CFPUIMPZERLCBE-UHFFFAOYSA-N 463.917 5.411 0 40 JKAB Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)c3cc(C)n(CCC(C)C)c3C)n2)n1 3289026 GVNCCLMDWGYHLM-UHFFFAOYSA-N 456.974 5.042 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](Sc1ccc2c(c1)OCCO2)c1ccccc1 3297772 DQKXPJVNYVFMIM-NRFANRHFSA-N 479.907 6.602 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1)N1CCc2ccccc21 3305887 ZDXYYFOMURUOMS-UHFFFAOYSA-N 451.555 5.097 0 40 JKAB CCOC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1c(Cl)cc(Cl)cc1Cl 3308172 YONFXUYRIHYCOY-UHFFFAOYSA-N 466.777 6.594 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl 3323583 AVDFQJQPPVSXMC-UHFFFAOYSA-N 489.910 5.732 0 40 JKAB COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc4ccccc4c3)c(=O)n1C2 4237099 PPUGAVDLWXBSAA-WMZHIEFXSA-N 465.553 5.328 0 40 JKAB biogenic,in-vitro CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3)cc2c1 6197808 CRKKAISRQSSZPD-UHFFFAOYSA-N 455.514 5.054 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4O)cc3N2)cc1 7060034 OIHUSPAGABNXOB-RDTXWAMCSA-N 466.847 5.163 0 40 JKAB COc1ccc(-c2nc(SCC(=O)NC3CCCC3)c(-c3ccc(C)cc3)[nH]2)cc1OC 8595056 GXAUJAPTGWGQGX-UHFFFAOYSA-N 451.592 5.220 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(=O)c2cc(Cl)ccc2o1 8614324 ZRMZSMCFDQZJON-UHFFFAOYSA-N 467.930 5.912 0 40 JKAB O=C1N(c2ccccc2)C(=O)C2(Cc3ccccc3N3CCCCC[C@H]32)C(=O)N1c1ccccc1 8773620 DKNMZNWSSWWORO-VWLOTQADSA-N 465.553 5.178 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1F)c1ccccc1F 8810719 MNTPGPLWVXANTK-UHFFFAOYSA-N 492.547 5.608 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1F)c1ccc(-c2ccc(Cl)cc2)o1 8831305 VDMGZSYVGZQSIZ-UHFFFAOYSA-N 453.720 5.628 0 40 JKAB CCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 8833288 MUKQCWRLJCWMLA-VQHVLOKHSA-N 488.396 6.128 0 40 JKAB CC(=O)N(c1nc(CSc2ccc(Cl)c(C(F)(F)F)c2)cs1)c1ccccc1F 8852925 USFYIALLKHNLJG-UHFFFAOYSA-N 460.905 6.931 0 40 JKAB CCn1c(C[S@@](=O)Cc2ccc(Cl)cc2Cl)nnc1SCc1c(F)cccc1Cl 8855286 IKLFAOXLTNSFAJ-GDLZYMKVSA-N 492.856 6.139 0 40 JKAB CC1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)CC1 8884787 ZYNCMTFSJNAJPQ-UHFFFAOYSA-N 465.644 5.407 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cccc2c(Cl)cccc12 8900054 ZEOKOOJYNFTQNN-UHFFFAOYSA-N 477.745 7.316 0 40 JKAB COc1c(C(=O)Nc2ccc(I)cc2)cc2ccccc2c1Br 8900582 HIQAVFZUJVKIGQ-UHFFFAOYSA-N 482.115 5.468 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)ccc3o2)cc1 8903007 XPLICDNRPREGAK-UHFFFAOYSA-N 456.929 7.784 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1 8921093 HOAMHGYAWHLODR-HXUWFJFHSA-N 491.638 5.141 0 40 JKAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(C)c(Cl)c4)o2)N3)C1 8921176 ASPPTLMBFJKAGS-HXUWFJFHSA-N 471.966 5.913 0 40 JKAB CCOc1ccccc1C(=O)NC(Nc1nc2ccccc2s1)(C(F)(F)F)C(F)(F)F 8974640 YAPKFEOFFVVOEA-UHFFFAOYSA-N 463.403 5.358 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2[C@H](C)C(=O)NCCC(C)C)cc1 9095131 VBJVREAOCSMOMA-ONOMSOESSA-N 479.624 6.239 0 40 JKAB O=C(/C(=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1nc2ccccc2[nH]1)N1CCOCC1 9129785 RTGPYZUDNLWIIF-SAPNQHFASA-N 468.340 5.529 0 40 JKAB COc1ccc(-c2cncnc2-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O)cc1 9129830 FCTYEUMZLRGRTC-UHFFFAOYSA-N 453.325 6.411 0 40 JKAB biogenic CCOc1ccc(-c2cc(/C=C/c3ccc(OC)cc3)nc(-c3ccc(OCC)cc3)c2)cc1 9183444 ZCWXWRYOFAPBPX-AWNIVKPZSA-N 451.566 7.392 0 40 JKAB COc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)cc1 9238088 JSEUBAYZDGHWPZ-LEWJYISDSA-N 477.977 5.005 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1 9238376 MBPDFVDQQPBHEQ-FCHUYYIVSA-N 459.550 5.099 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(-c4ccccc4C)o3)c2C)cc1 9254542 RPGKRSVJIPHRLX-UHFFFAOYSA-N 461.587 5.690 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccc(F)cc2)C[C@H](c2ccc(C)cc2)N3)cc1 9291331 WQPRQOKXJIPKOR-YBSWFLBSSA-N 483.547 5.532 0 40 JKAB O=C(Nc1ccccc1Cl)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9295300 SJDCVWQFEAKBQJ-FGZHOGPDSA-N 495.967 5.047 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)CC1(CC(=O)O)CCCCC1 9373364 HKVGRGFHBOTYTF-UHFFFAOYSA-N 478.998 5.203 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(OC(C)C)cc2)sc(Cc2ccc3c(c2)OCO3)c1C 9390654 GTBPUZBAHFBUAN-UHFFFAOYSA-N 481.570 5.592 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2cccc(Br)c2)N1CCc1ccccc1 9409138 OUFZFUBGZLEAPR-DEOSSOPVSA-N 474.358 5.333 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)cc1Br 9434756 QSDKISCKPAQZDQ-UHFFFAOYSA-N 499.792 7.295 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nnc4c(Cl)cc(C(F)(F)F)cn34)[nH]c(=O)c2c1C 9462697 VSQCOXSGBJKNFP-MRVPVSSYSA-N 459.906 5.170 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Sc2ncnc3c2sc2nc4c(cc23)COC(C)(C)C4)cc1 9471662 PRZSFMGKXXSZBA-AWEZNQCLSA-N 464.616 5.519 0 40 JKAB Cc1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)n1Cc1ccccc1 9510071 MYPGYHUSVSDPRO-JOCHJYFZSA-N 492.004 5.351 0 40 JKAB CC(C)OCCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)n(C)c2ccccc12 9526137 QEMWCWYHRKXVOH-SSEXGKCCSA-N 495.623 5.322 0 40 JKAB Cc1ccc(-n2nc(C)c(S(=O)(=O)c3ccccc3)c2OC(=O)CCc2ccccc2)c(C)c1 9559086 GZUKSKPKRJBXAM-UHFFFAOYSA-N 474.582 5.169 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1ccc(Cl)cc1Cl)Nc1ccc(F)cc1 9599274 AXSMIIBNSDHNKM-UHFFFAOYSA-N 464.393 6.366 0 40 JKAB C[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC(c1ccccc1)c1ccccc1 9643524 PECLKVDGFKMGMA-ZDUSSCGKSA-N 463.748 5.493 0 40 JKAB COc1ccccc1-c1cc(=O)c2cc(NC(=O)c3ccc(Br)cc3)ccc2o1 9660257 AIPGYQYORHUDOS-UHFFFAOYSA-N 450.288 5.483 0 40 JKAB biogenic O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1)Nc1cccc(F)c1 9749990 VKCBMYDXBRMGSE-UHFFFAOYSA-N 465.531 5.122 0 40 JKAB CSc1nc2n(n1)[C@H](c1cccc(Br)c1)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2 9942362 XORZASBJWKVLMJ-QGZVFWFLSA-N 490.814 5.344 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3n2)cc1Cl 9949384 NNIBZKIOGJLFIU-UHFFFAOYSA-N 464.997 5.936 0 40 JKAB COc1cc(CSc2nnc(-c3ccccc3F)n2C2CC2)c(OC)cc1Br 9952246 GNWJJFLTOMJSMQ-UHFFFAOYSA-N 464.360 5.491 0 40 JKAB NC1=N[C@H](c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)n2c(nc3ccccc32)N1 10059077 KKRHQNSGMQFWRG-NSOVKSMOSA-N 483.579 5.679 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 10377264 FIQGZDJUHYVKLM-ZDUSSCGKSA-N 490.441 5.741 0 40 JKAB O=C(NC1CC1)[C@H](Sc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccc(F)cc1 11808493 LVXRSQQWUMFNRR-HXUWFJFHSA-N 453.539 5.749 0 40 JKAB O=c1nc(/C=C/c2ccc(Br)cc2)cc(/C=C/c2ccc(Br)cc2)[nH]1 12428929 YDKUBJOLXLNFHR-YDWXAUTNSA-N 458.153 5.636 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3ccccc32)c(Br)cc1OCc1ccccc1Cl 12469212 IEAJIVASKQXGKZ-YVLHZVERSA-N 470.750 6.183 0 40 JKAB Cc1ccccc1CCN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1 12477085 VVVSCCCZLVLITN-HHHXNRCGSA-N 475.658 5.256 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(C)c(C)c2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)s1 12484463 YWYGHPJULVTNCN-ZEQRLZLVSA-N 477.630 5.060 0 40 JKAB COc1ccc2c(c1)C(c1ccc(OCc3ccccc3)c(OC)c1)=NNC(c1cccs1)=N2 12497618 NLKXCRHGSWJGKZ-UHFFFAOYSA-N 469.566 5.778 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)Nc3c(C)cc(C)cc3C)[C@H]2c2cccs2)cc1 12551183 YJKBWYWHLQZDMC-RLWLMLJZSA-N 476.598 5.258 0 40 JKAB COc1ccc(-n2c(SCC(=O)NCCc3ccc(Cl)cc3Cl)nc3ccccc32)cc1 12555652 LZWKMFBJIVMEGU-UHFFFAOYSA-N 486.424 5.792 0 40 JKAB O=C1/C(=C/Nc2ncnc3sc4c(c23)CCCC4)c2ccccc2C(=O)N1Cc1ccccc1 12555692 HXWVPWZLRBMOMP-KGENOOAVSA-N 466.566 5.206 0 40 JKAB C[C@@H](c1nnc(SCC(=O)Nc2cccc3ccccc23)n1-c1ccccc1)N1CCCCC1 12608932 WZMHQRKTUVTLFD-FQEVSTJZSA-N 471.630 5.698 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)nnc2-c2ccccc2Cl)cc1 12651714 QFADGKLLKILVID-BSRJHKFKSA-N 499.080 6.019 0 40 JKAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc(OC)ccc1Br 12771291 RTXMZWZOBAGFPU-UHFFFAOYSA-N 464.747 5.214 0 40 JKAB CC[C@H](c1nnc(S[C@@H](C)c2nnc(-c3cccs3)o2)n1Cc1ccccc1)N(C)C 12880086 SSOMWNQYINETOK-DOTOQJQBSA-N 454.625 5.304 0 40 JKAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc2ccccc2c1 12905846 BYBWRMKTQWIRKO-INIZCTEOSA-N 491.440 5.425 0 40 JKAB O=C(COc1ccc(OCc2ccccc2)cc1)OCc1cc(Cl)c2c(c1)OCCCO2 13016572 UTRREHJOESVNCD-UHFFFAOYSA-N 454.906 5.203 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2OC)cc1 13025539 UJHDOKSRTPKRLB-VWLOTQADSA-N 462.546 5.134 0 40 JKAB COc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)cc2)cc(OC)c1OC 13026269 RRGFUMOERCGGCX-VWLOTQADSA-N 492.572 5.061 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)c(C)c2)cc1OC 13026442 JKHPPUUEZBAKOJ-SANMLTNESA-N 476.573 5.361 0 40 JKAB O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1F)c1ccccc1 13062960 VCJJJAIWZVXECK-UHFFFAOYSA-N 472.903 6.215 0 40 JKAB CCOc1ccc(CN(C)Cn2nc3n(-c4cc(C)cc(C)c4)c(=O)c4ccccc4n3c2=S)cc1 13072146 ZHBGOHVLQKAHGO-UHFFFAOYSA-N 499.640 5.274 0 40 JKAB CN(Cc1ccc(Cl)c(Cl)c1)Cn1nc(-c2ccc(F)cc2)n(C[C@H]2CCCO2)c1=S 13097945 JNZDVXURVKJPLQ-GOSISDBHSA-N 481.424 5.795 0 40 JKAB Cc1ccc(C)c(SCc2nc3sc(C(=O)NCCc4ccc(F)cc4)c(C)c3c(=O)[nH]2)c1 13112511 YQFCMMJHPKSWFS-UHFFFAOYSA-N 481.618 5.314 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)N3NC=NC3=N1)[C@@H](c1ccncc1)O2 13122503 JXUBIVPIZLNBAS-FCHUYYIVSA-N 492.764 5.302 0 40 JKAB aggregator O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@H](c1ccc(Cl)cc1)N2)c1ccco1 13127347 IYQCXUQBJZSNKQ-QZTJIDSGSA-N 454.317 5.577 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@@H](C)C(=O)c3ccc(NC(=O)C(C)C)cc3)cc12 13129138 IYDGSVHWCIRFDH-KRWDZBQOSA-N 475.570 5.418 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(CC)n12)C[C@@H](C)CC4 13499802 OTAKWPGQRWEVBC-AWEZNQCLSA-N 481.647 5.156 0 40 JKAB COc1ccc(CN(CC[C@@]2(Cc3ccccc3)C[C@H](C)N(C)C[C@@H]2C)C(C)=O)cc1OC 13511584 QMYJRGWDZJUCJC-VPYPWEPUSA-N 452.639 5.032 0 40 JKAB COCCCNc1nc2c(sc3nc(C)c4c(c32)CC(C)(C)OC4)c(=O)n1-c1cccc(Cl)c1 13540249 GCMINYNBWBENMI-UHFFFAOYSA-N 499.036 5.257 0 40 JKAB Cc1c(CC(=O)Nc2ccc(Cn3cncn3)cc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 13625260 UDWHOXDPWVBHEG-UHFFFAOYSA-N 484.556 5.275 0 40 JKAB Brc1ccc2c(c1)[C@@H]1CC(c3ccncc3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 13750106 GJTWBJGEHPVDAM-DEOSSOPVSA-N 489.417 5.380 0 40 JKAB CCOc1cccc2c1O[C@H](c1ccc(OC)cc1)N1N=C(c3ccc(Br)cc3)C[C@H]21 13777249 BXKPIIPQLXVSKD-RCZVLFRGSA-N 479.374 6.099 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 13787145 QLMCTJYHJOFIHO-HYBUGGRVSA-N 450.947 6.033 0 40 JKAB O=C([C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1)N1CCCC1 14074840 STOPWQSIXVDILU-QFIPXVFZSA-N 479.989 5.147 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)ccc3o2)c(C)c1 14270886 GGPARPNSOJMJMG-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)cc3O)nc2c1 14275053 QBVNKVXBMFPUHI-UHFFFAOYSA-N 475.570 5.731 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(NC(=O)Cc2ccccc2)cc1 14276140 SCMXTWPSHNYAMF-UHFFFAOYSA-N 488.396 5.310 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14277575 BYSUHTKCNCCNNB-UHFFFAOYSA-N 479.388 7.441 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1C 14411327 PGUGVELPCNXSAZ-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCOC(=O)[C@@H]1CCCN(Cn2nc(-c3ccc(OC)cc3)n(-c3ccccc3C(C)C)c2=S)C1 15979777 WGRBWDOYKYLLSA-OAQYLSRUSA-N 494.661 5.435 0 40 JKAB COc1ccc(-n2nnnc2-c2cnc(Cc3c(Cl)cccc3Cl)nc2C(F)(F)F)cc1 16226412 ACZSOFTUUVDIKD-UHFFFAOYSA-N 481.265 5.044 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc(-c2nc3ncccc3o2)c1O 16269608 AGSFOBMUVYSAAK-UHFFFAOYSA-N 480.307 6.723 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1cc2nn(-c3cccc4ccccc34)nc2cc1C 16284407 DVJHRSXXGIZACK-UHFFFAOYSA-N 458.521 6.296 0 40 JKAB Cc1cccc(C)c1NC(=O)Cn1nc(CNc2cccc(Cl)c2C)n(-c2ccccc2)c1=S 16769465 MMGAKRVUMPLVFK-UHFFFAOYSA-N 492.048 6.233 0 40 JKAB CCOc1ccc([C@H](c2cc(CC)sc2NC(=O)c2ccccc2)N2CCOCC2)cc1 19880665 MQDSQQASNRHAPF-XMMPIXPASA-N 450.604 5.383 0 40 JKAB O=C(Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3)Nc1ccccc1Br 19996693 DMWQQPIOGOHWAP-UHFFFAOYSA-N 494.414 5.405 0 40 JKAB COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(-n3nc(C)c(-c4ccccc4)c3N)n2)cc1 20028476 GPIDUVDXVYILMY-UHFFFAOYSA-N 494.559 5.119 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)cc1 20110493 QTUYJDXQSXHAGM-UHFFFAOYSA-N 489.622 5.735 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1-c1ccc(CO)o1 20140066 UKMCYHTYZIDOTJ-UHFFFAOYSA-N 458.297 6.267 0 40 JKAB Cc1n[nH]c(SCc2ccc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2)n1 20293619 PHGCRFDNMAVCJM-UHFFFAOYSA-N 459.358 6.225 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3o2)cc1OC 20412083 WSBQOPSGGAQXAG-UHFFFAOYSA-N 483.549 5.792 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2ccc(C)c(Cl)c2)cc1 20494911 AYBQNQBJEZMJJL-SFHVURJKSA-N 474.985 5.169 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3Cl)=C(C)Nc3nc4ccccc4n32)cc1OC 21005517 XNOOLEPLJPXNDR-DEOSSOPVSA-N 474.948 5.635 0 40 JKAB COc1cc(-c2nnc(COC(=O)c3cc(C(C)C)cc(C(C)C)c3O)o2)cc(OC)c1OC 21126638 PMEVTTCZNQWWDP-UHFFFAOYSA-N 470.522 5.072 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 22363124 PETXUSATVXOAJQ-OAQYLSRUSA-N 485.049 5.646 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(-c3ccc(Cl)cc3)n2)c(OC)c1 22530998 DFBZRTSGJMZSFN-UHFFFAOYSA-N 450.922 5.894 0 40 JKAB O=C(Nc1ccccc1)c1nnc(COC(=O)C2(Cc3nc4ccccc4s3)CCCCC2)s1 24992342 MUAOUYHJMFXFGU-UHFFFAOYSA-N 492.626 5.637 0 40 JKAB COc1ccc(CCn2c(-c3ccc(Cl)cc3)cs/c2=N\c2ccccc2C)cc1OC 27028376 LIZDZYZRNNKTGV-SGEDCAFJSA-N 465.018 6.671 0 40 JKAB CCc1nn2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(C)nc2c1-c1ccccc1 27586251 VNSIUPGMSVBDDV-UHFFFAOYSA-N 487.651 6.179 0 40 JKAB COc1ccc(C(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)cc1 27840147 AKUOCSBQMZIMDY-UNNBDHTBSA-N 458.508 6.410 0 40 JKAB Cc1c(C(=O)NC[C@@H](c2ccc(C(C)(C)C)cc2)N2CCOCC2)oc2cc(Br)ccc12 28291589 RWLCXKAFBGBBHW-QFIPXVFZSA-N 499.449 5.605 0 40 JKAB O=C(Nc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c(O)c1)c1cc(Cl)cc(Cl)c1 30563352 PVXVGZFROUJLFX-UHFFFAOYSA-N 484.339 5.096 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4ccccc4)ccc3o2)cc1Br 32115681 FHEOFAWCMIVFJL-UHFFFAOYSA-N 453.292 5.283 0 40 JKAB CCOc1ccc(-c2noc(CSc3ccc(-c4cccc(Br)c4)nn3)n2)cc1OC 33262453 ZZCDEMJOXMMQTG-UHFFFAOYSA-N 499.390 5.656 0 40 JKAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3ccccn3)C[C@@H]12 33429022 VHKHRXDZAJCZSX-ZEQKJWHPSA-N 492.410 5.049 0 40 JKAB CCN(C(C)=O)c1nc(CSc2nnc(-c3ccccc3Cl)n2-c2cc(C)ccc2C)cs1 36225564 ROXFAVMUOMGXGJ-UHFFFAOYSA-N 498.077 6.326 0 40 JKAB COc1ccc(NC(=O)OC(C)(C)C)c(NC(=O)c2cccc(OCc3cscn3)c2)c1 40134600 RAFULDUMLSELFS-UHFFFAOYSA-N 455.536 5.330 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 44846972 HJNWQRDDNQEWTB-SANMLTNESA-N 496.629 5.046 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)N[C@H](CC(C)C)c1ccccc1)S(C)(=O)=O 44880636 DAKKQDJSGOAXEI-OAQYLSRUSA-N 451.032 5.098 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 44900297 UQHKNYJXHUXCDA-JOCHJYFZSA-N 472.994 5.554 0 40 JKAB C[C@H](NC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1)c1cccc(NC(=O)c2ccccc2)c1 46776872 DSJWQUWOSQUQGE-IBGZPJMESA-N 481.527 5.821 0 40 JKAB COc1cccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(C(C)C)cc4)c3)cc2)c1 49422066 UOUUKCWEOREGQP-UHFFFAOYSA-N 482.584 5.497 0 40 JKAB O=C(c1ccc(OCc2ccccc2)cc1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317281 HRMJORNTTQBRFX-UHFFFAOYSA-N 478.873 5.438 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)NCCC1=CCCCC1 57486995 KUXCYSCASYYGFF-UHFFFAOYSA-N 460.456 5.110 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(OC)c(OC)c4)cs3)[C@H](c3ccco3)C2)cc1 58391674 KODMCMZGNVXILF-NRFANRHFSA-N 461.543 5.785 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1 58960103 AZLWDJUJKFNOAX-UHFFFAOYSA-N 453.873 5.555 0 40 JKAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2cccc(C)n2)cc1 67190123 MZMPMRXBKVCFDJ-RWEWTDSWSA-N 464.319 5.392 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n(C(C)C)c(=O)c2[nH]1 67239515 IXLUHTYNEMORSR-UHFFFAOYSA-N 458.893 5.017 0 40 JKAB Cc1sc2nc(CN3CCCC3)nc(S[C@H](C)c3nc(N)nc(Nc4ccccc4)n3)c2c1C 69492189 IZFRNLJSLZUKPJ-MRXNPFEDSA-N 492.678 5.268 0 40 JKAB COc1ccccc1NC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)Nc2c(-c3ccccc3)cnn2[C@@]1(C)O 72332762 LIBCMICVEXWUNV-DPZBCOQUSA-N 488.975 5.299 0 40 JKAB Cc1ccc(-c2cc(OC(=O)COc3ccc(Br)cc3)cc3sc(=O)oc23)cc1 80343700 OWVBPBRFPOKYEH-UHFFFAOYSA-N 471.328 5.577 0 40 JKAB COc1ccc2nc(Cl)c([C@H]3CC(c4cccc(Cl)c4)=NN3C(=O)CCC(=O)O)cc2c1 95532172 HBEGKXCQIZWWOL-HXUWFJFHSA-N 472.328 5.093 0 40 JKAB COc1cccc(/C=C2/CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)O)c1OC 97993115 LFHIVUSXFNLXCM-QNGOZBTKSA-N 466.537 5.507 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]32)c2ccc(C)cc2)cc1 100982529 SQOQKSNNDLOWJL-JQDNXDNNSA-N 475.544 5.456 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C1=O 101059589 TUEBVZMUJOZKPU-FSSWDIPSSA-N 453.325 5.353 0 40 JKAB CC(C)Oc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 102374650 HKUZBJLQHWSFOK-GDLZYMKVSA-N 480.608 7.580 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]32CCOC(C)(C)C2)cc1 102700396 HPYNXNDLAQDAFI-OFNKIYASSA-N 457.368 5.287 0 40 JKAB COc1ccc(OC)c2c1[C@@H]1C(=C(C)C)[C@@H]2[C@@]2(Cl)C(Cl)=C(Cl)S(=O)(=O)[C@]12Cl 104294216 KLPCBTCFKCSHRO-LBTBCDHLSA-N 470.201 5.222 0 40 JKAB Cc1ccc(C)c(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 197770625 DGSFYSLHDGHHJX-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2)C1=O 214192915 DCEWIMCRBAKWRB-WOJGMQOQSA-N 466.784 6.128 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1O[C@@H](C)CC 214871214 YEADYDHJANBDOI-LEBHPONQSA-N 461.583 6.652 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 222701745 VTQMBBYZRCFNKH-FQEVSTJZSA-N 471.812 5.358 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 222738612 MPCGIDMVRGKZTI-DEOSSOPVSA-N 485.411 5.067 0 40 JKAB O=C(COc1ccc(Br)cc1Cl)Nc1nnc(-c2ccc(Cl)cc2)s1 222801978 OYSKEHQMFQNAHW-UHFFFAOYSA-N 459.152 5.292 0 40 JKAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c1 222860936 VIBREVKZDMNISY-LJQANCHMSA-N 454.035 7.470 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 223013599 BYXJDFNNTIMXOW-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 223056359 OOPIINIJQURVNO-INIZCTEOSA-N 497.488 5.567 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1)c1ccc(C)c(C)c1 223183510 GVBWDAGMMBTBLU-SANMLTNESA-N 478.658 5.768 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1C(C)C 223274925 LSDWXEXUNCKREM-JOCHJYFZSA-N 494.657 5.508 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223280030 IYQHINNGTQPODC-HXUWFJFHSA-N 487.880 6.073 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1C(C)C 223289544 WMRINFBXRIPLEI-OAHLLOKOSA-N 487.449 5.077 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 223312500 QZFSEXTXZDDCRW-HFZDXXHNSA-N 463.021 5.437 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 223315438 PHGZDHDKSJASCU-VWLOTQADSA-N 479.020 5.112 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 223406721 XEJQHKNKMUUJEV-NRFANRHFSA-N 465.034 5.434 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223413379 ZXSHBSINVADIRI-CLJLJLNGSA-N 469.614 5.065 0 40 JKAB O=C(NCc1ccccn1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223423021 FDBHKJZCSGVSDR-MUUNZHRXSA-N 483.999 5.364 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)Cc2ccccc2)cc1 223490674 KHFKZRPATMJBLR-SSEXGKCCSA-N 496.582 5.463 0 40 JKAB CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 223712388 GVGBHXLWDRAUIN-UHFFFAOYSA-N 487.021 5.247 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223839488 IJJTWILTLHRESR-NSOVKSMOSA-N 482.653 6.373 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 223846259 CDUGRNFLFJVKHS-QFIPXVFZSA-N 499.479 6.089 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 224158077 FJXCSRYBLDKNEZ-RUZDIDTESA-N 468.663 5.103 0 40 JKAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccc(C(C)(C)C)cc1 224178966 LELZBALMGHWDPZ-UHFFFAOYSA-N 477.601 5.561 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 224200920 JKQGTZLYGUAWCG-SXOMAYOGSA-N 452.627 6.034 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1ccc(Cl)c(C)c1 224205374 FCZAGYXMDCHLDI-UHFFFAOYSA-N 450.749 6.795 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)cc1 224221661 JGZWWTXBYQTYIP-RPBOFIJWSA-N 468.582 5.144 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224246701 FUNJWSQVFSTMDE-NDEPHWFRSA-N 470.657 5.709 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 224331743 YJYBMLFTXDHLAU-MHZLTWQESA-N 492.660 5.534 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 224355485 BCRRAVVANDQONA-QHCPKHFHSA-N 477.432 5.547 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1Cl 224414988 LMSWCIGNGVVAAZ-RPWUZVMVSA-N 463.965 6.620 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)c1 224544216 HHGTUIXZSDZHGS-ZEQRLZLVSA-N 459.596 6.012 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1 224624208 QFVYWHLJJXXPAW-ZEQRLZLVSA-N 471.538 5.011 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1C(C)C 224634109 FPMAWHWSFZRTFG-NSOVKSMOSA-N 482.653 7.050 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 224810070 KOFCNLFIVLHVJQ-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 224812232 VMJSOOIOLMOUHD-QHCPKHFHSA-N 495.516 6.364 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 224843523 IBPIXZHNNMVUIZ-FQEVSTJZSA-N 469.384 5.091 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2Cl)c1C 225054090 CGNKDMPHUSFXBB-UHFFFAOYSA-N 499.017 5.528 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OC)c(OC)c1 225092734 MVFXHBQDHKVHBR-RUZDIDTESA-N 480.649 5.201 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 225130865 SEIYMVGSZAWBER-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 225160884 FGGGTQZNQTWGSU-RUZDIDTESA-N 487.109 6.387 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 225171673 ZBWYKPZCDHZHCB-LSDHHAIUSA-N 471.812 5.358 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCCC1 225174473 JNYHFJZTPZJJEH-HXUWFJFHSA-N 454.586 5.194 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 225324978 NOACWSUVCVQCRP-QFIPXVFZSA-N 465.421 5.323 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225454105 YBXLEARIACEEOB-MSOLQXFVSA-N 481.489 5.601 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 225495754 JSSDJGOWNFTMEH-WZONZLPQSA-N 495.516 6.257 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 225566659 GKKBTLBCAAEAOU-UHFFFAOYSA-N 452.601 5.016 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 225614320 MBQRQDGOJTVECA-INIZCTEOSA-N 453.435 5.169 0 40 JKAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc(CSc2ccccc2)cc1 225686550 JSIKJSIKDINNOZ-QHCPKHFHSA-N 464.656 6.576 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 225687996 FENDIIADCLIKBB-FDDCHVKYSA-N 493.475 6.020 0 40 JKAB O=C(c1ccc(-c2cccc(Br)c2)o1)N1c2ccccc2Sc2ccc(Cl)cc21 226363181 SDUVAELZBPPBGI-UHFFFAOYSA-N 482.786 7.806 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1 257204028 ASTAYUYEYXACPG-NDEPHWFRSA-N 477.988 5.436 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1 257299080 RORHRZZGDSZXHU-UHFFFAOYSA-N 457.979 5.335 0 40 JKAB COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1 408554925 GHMRPDSCGZKNJO-QHCPKHFHSA-N 460.382 6.360 0 40 JKAB CCc1s/c(=N\C(=O)c2ccc(C(C)(C)C)cc2)n(CC)c1-c1ccc(Br)cc1 408561357 IGZXWOLMSHYRPO-RWEWTDSWSA-N 471.464 6.600 0 40 JKAB CCn1c(-c2ccc(Br)cc2)c(C)s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 408563311 VFAWBHUDZAFGAJ-GYHWCHFESA-N 491.407 5.074 0 40 JKAB COc1ccccc1N(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1ccccc1 408616304 GCHZUXJWZLRAPC-UHFFFAOYSA-N 488.565 5.322 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)c2ccccc2F)cc1 408626301 WEUDICVYOQETLR-UHFFFAOYSA-N 490.556 5.760 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1cccc(Cl)c1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408632368 FADRGZRNCPDYRW-BKUYFWCQSA-N 498.391 6.575 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)O)o2)cc1 408633006 IUVFJAVLGCZYTB-NDENLUEZSA-N 466.902 6.070 0 40 JKAB Cc1ccc(COc2ccc(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)O)cc2)cc1 408634574 RURGLMKPVNGJJD-HMAPJEAMSA-N 478.957 6.495 0 40 JKAB COc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1cccc(F)c1 408802941 JJKXCKSGTVNYRO-UHFFFAOYSA-N 483.972 6.138 0 40 JKAB O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccccc2)s1)c1ccc(Br)cc1 409054317 FKFMSGSEDDOFEK-UHFFFAOYSA-N 453.336 6.631 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccc2ccccc2c1 409095022 AVNIGPYRWQISAO-OYKKKHCWSA-N 489.493 7.329 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccccc2Cl)cc1 409113526 BOCZBPHSZASNQO-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)c1 409156312 RXTWDLXOCNKUCF-OEAKJJBVSA-N 490.606 5.663 0 40 JKAB Cc1ccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)cc1 409164928 PUDXFAPWWYFVBF-IBGZPJMESA-N 492.432 5.278 0 40 JKAB CCN1C(=O)N/C(=C\c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)C1=O 409172925 MWMDKZBRXODREW-NDENLUEZSA-N 481.346 5.103 0 40 JKAB Cc1cc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)ccc1Br 409181545 CMNPXDFFBVFCGR-ZPTXYVIGSA-N 487.441 7.306 0 40 JKAB COc1ccc(-c2nc(NC(=O)CCC(=O)c3ccccc3)sc2-c2ccc(OC)cc2)cc1 409207327 VIMRCUKRIDDRKP-UHFFFAOYSA-N 472.566 6.096 0 40 JKAB O=C(COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1)Nc1ccccc1 409208709 CKJDIKUJQQOWID-FYJGNVAPSA-N 464.930 5.598 0 40 JKAB CCCN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C1=O 409222062 BTSPCTHDSHXGGN-LPYMAVHISA-N 472.393 7.172 0 40 JKAB CSc1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 409267982 YMGGPICXNZXFSA-UHFFFAOYSA-N 481.426 5.549 0 40 JKAB CCCCCNC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409319857 MRWGYSLBGNJNEF-UHFFFAOYSA-N 477.841 5.144 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1OC 409328232 QHPJUFFNHORTQG-HAHDFKILSA-N 482.602 5.673 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 409376609 BSVAKNCZWXXJPB-OAQYLSRUSA-N 475.397 6.340 0 40 JKAB CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(Br)c1OC(C)C 409392092 KVVGYPSHNXQBBQ-JAIQZWGSSA-N 487.419 5.022 0 40 JKAB O=C(C[C@H]1Cn2c(nc3ccccc32)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)c(Cl)c1 1548338232 NAKAQLWKVDNTPN-KRWDZBQOSA-N 479.367 5.535 0 40 JKAB Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc(-c3ccc4c(c3)OCO4)ccc12 661467 FHDSUDSSXMQQOR-UHFFFAOYSA-N 457.433 5.545 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 865708 MYROBHIBQCDNCN-DOMZBBRYSA-N 471.302 5.620 0 40 JKAB O=C(NCc1ccccc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 866824 BCJOQKZBYLZDQK-WMZOPIPTSA-N 469.294 5.780 0 40 JKAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2nc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)C1 869869 VQFYVBSMMJCOSI-NYHFZMIOSA-N 477.918 5.504 0 40 JKAB CCOc1ccccc1NC(=O)c1sc(NC(=O)Cc2ccc(Cl)cc2)c(C(=O)OC)c1C 871557 IHSDVWXTWQYOMO-UHFFFAOYSA-N 486.977 5.329 0 40 JKAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C(F)(F)F)c4)c3N2)c1 884068 HEZCFQIDERVAGU-ZWKOTPCHSA-N 484.400 5.823 0 40 JKAB Cc1sc2nc(SCC(=O)CC(=O)Nc3ccccc3)n(CCc3ccccc3)c(=O)c2c1C 924694 OIWGZMGMULPLCB-UHFFFAOYSA-N 491.638 5.008 0 40 JKAB Cc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1sccc1C 1341513 KKAXNKAKDVHKEL-XMMPIXPASA-N 466.672 6.192 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)c1 1376479 AWBXEJJDAHXTJH-UHFFFAOYSA-N 482.631 5.333 0 40 JKAB COc1ccc(/C=C/C(=O)Oc2ccc3c(=O)c(Oc4ccc(C)cc4)c(C(F)(F)F)oc3c2)cc1 1787498 NSZATDQQGPSKMP-VGOFMYFVSA-N 496.437 6.540 0 40 JKAB CCc1cc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2cc1OC(=O)c1ccccc1Cl 1894914 AYHJDYITAUVLSB-UHFFFAOYSA-N 488.845 7.039 0 40 JKAB CC(C)(C)c1cc(CCc2nnc(SCc3ccccc3Cl)o2)cc(C(C)(C)C)c1O 2089179 YOHNYAJBVJNQOR-UHFFFAOYSA-N 459.055 7.101 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3sc(C)c(C)c3c2=O)c1 2143376 QDSVZZXRSXEZBG-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB Cc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccco2)c1 2215909 VIIKBMXWOJULEP-MHZLTWQESA-N 484.563 6.877 0 40 JKAB Nc1c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc2n1CCC1=CCCCC1 2256097 PMGDGXGFOQYAIP-UHFFFAOYSA-N 459.981 5.641 0 40 JKAB CCOC(=O)c1c(N[C@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)sc2c1CCC2 2278120 OHOFSJOBGFRIHF-INIZCTEOSA-N 467.827 5.013 0 40 JKAB O=C1C(Nc2cccc(C(F)(F)F)c2)=C[C@H](c2ccccc2)N1c1cccc(C(F)(F)F)c1 2321133 OPKUBMIVQJGYPI-OAQYLSRUSA-N 462.393 6.808 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc(F)cc1F 2356629 XXBJLEVHADRCOP-UHFFFAOYSA-N 490.919 5.161 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCC(=O)c4c[nH]c5ccccc45)n(-c4ccccc4)c(=O)c23)C1 2614315 OUCBXIQZPGKYIX-INIZCTEOSA-N 485.634 6.028 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1ccccc1-c1ccccc1 2638712 MWNPMYWZWMGWQO-UHFFFAOYSA-N 465.376 5.632 0 40 JKAB CCOc1ccc(C(C)=O)cc1COC(=O)/C=C/c1c(C)nn(Cc2ccccc2Cl)c1Cl 2664771 PNTYLDRPNFWPPD-ZRDIBKRKSA-N 487.383 5.905 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccc(Cl)cc2Cl)c1 2684596 OIFHDXLGJXMIRY-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB Cc1cc(C)n(CCCn2c(SCc3ccc(F)cc3Cl)nc3ccccc3c2=O)n1 2740474 DXILGPCCUWTQFS-UHFFFAOYSA-N 456.974 5.385 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cc(Cl)ccc1Cl 2798885 REIWHJWKXMFKGT-LLVKDONJSA-N 472.319 6.589 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1nc(Nc2ccc(Cl)c(Cl)c2)sc1Cl 3192881 GJRZADHIXKYYDO-UHFFFAOYSA-N 454.187 6.333 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccc(C(=O)O)cc4)c(N)c23)cc1 3278299 MDXKZZCYIBZSPH-UHFFFAOYSA-N 495.560 6.172 0 40 JKAB CCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1c(CC)cccc1CC 3295907 GPRGGJROLXPYPP-UHFFFAOYSA-N 463.434 5.594 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2NCCC2=CCCCC2)c(Br)c1 3296102 HVDMXBQSMPACIJ-UHFFFAOYSA-N 471.395 5.855 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)cc1 3316056 HLMVGIXFKFQOLA-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CCCN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1nc(-c2ccc(Cl)cc2Cl)cs1 3486625 IKDXREDSYCJMFF-UHFFFAOYSA-N 498.457 5.424 0 40 JKAB COc1ccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)CO[C@H](C(C)C)C4)cc1 3771163 OZEAFPYMVCTQDG-IBGZPJMESA-N 498.674 5.339 0 40 JKAB C[C@H](CCc1ccc(CC[C@@H](C)OC(=O)Nc2ccccc2)cc1)OC(=O)Nc1ccccc1 3844680 FATUOTAACMONKF-FGZHOGPDSA-N 460.574 6.826 0 40 JKAB biogenic Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1 3957655 NNHLMYHULOANBF-UHFFFAOYSA-N 485.327 5.491 0 40 JKAB aggregator O=C1S/C(=C\c2cccn2-c2cccc(Br)c2)C(=O)N1Cc1ccc(F)cc1 4108034 KEKGIMMZMAHMDG-UNOMPAQXSA-N 457.324 5.615 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)c1 4122976 VTAOELLMOQJHPP-UHFFFAOYSA-N 451.551 6.392 0 40 JKAB O=C(CC(=O)N1N=C(N(c2ccccc2)c2ccccc2)C[C@H]1c1ccccc1)Nc1ccccc1 5580857 LATBMLLCWMFQGJ-MHZLTWQESA-N 474.564 6.141 0 40 JKAB Cc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2ccc(Br)cc2)CC1=O 8586945 UURCKSQUXKVFQG-IBGZPJMESA-N 460.375 5.676 0 40 JKAB CCC(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 8587334 RALSCQVLMCGEBU-UHFFFAOYSA-N 471.648 5.239 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 8596207 MMSQETFSVQLZSW-UHFFFAOYSA-N 456.583 5.010 0 40 JKAB O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccc2ccccc2c1 8684594 ZXXXAYHBVSURPV-UHFFFAOYSA-N 460.584 5.015 0 40 JKAB aggregator Cc1ccccc1CN(C(=O)Cc1ccccc1)C1(C(=O)Nc2ccc(N(C)C)cc2)CCCCC1 8694447 ZNWIDDYARPDNCU-UHFFFAOYSA-N 483.656 5.974 0 40 JKAB O=C1C(Sc2nc3ccccc3o2)=C(Sc2nc3ccccc3o2)C(=O)N1c1ccccc1 8764054 FFTQKGINTICNSQ-UHFFFAOYSA-N 471.519 5.638 0 40 JKAB O=C(Nc1cccc(Nc2ncc(C(F)(F)F)cc2Cl)n1)c1cccc(C(F)(F)F)c1 8782242 RJTAGZZLZZNUHC-UHFFFAOYSA-N 460.765 6.164 0 40 JKAB CCc1ccc([C@@H](CC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(Br)c2)cc1 8782958 KGKUHPYOGFLCLG-RUZDIDTESA-N 464.447 7.735 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)Nc1ccc(-c2ccccc2)cc1 9120436 AQYXGEGSRHQKKF-UHFFFAOYSA-N 491.016 6.243 0 40 JKAB Cc1cc(NC(=O)c2ccc(F)cc2F)n(-c2nc3ccccc3n2Cc2ccccc2Cl)n1 9243306 BTPBVRFBMAIFCA-UHFFFAOYSA-N 477.902 5.763 0 40 JKAB CCOc1cc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccc(C)cc1 9266986 ANECRRCCGLZVCS-LQANCAKYSA-N 468.597 5.610 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1cccc(C)c1 9291782 YCZCGGTZSJNNSE-JWQCQUIFSA-N 452.583 6.177 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccccc2)cc1 9308890 AOSQMWLYJCBUBI-UHFFFAOYSA-N 458.587 5.681 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(C)cc1 9309123 VPSXJWXLOPAAAI-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)(C)C)nnc2-c2ccncc2)cc1 9309442 JIWIQIBIIAVFSF-UHFFFAOYSA-N 457.603 5.666 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccc(C(C)C)cc1)N(C(=O)c1ccccc1C)CC2 9391332 HQAQXERJCPVNHB-AREMUKBSSA-N 459.586 5.954 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2cccc(Oc3ccccc3)c2)N1C[C@H]1CCCO1 9408915 ZQAVNWQPNJZIST-JIPXPUAJSA-N 467.525 5.299 0 40 JKAB Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCCC[C@H]2c2nc3ccccc3s2)c1 9462373 PHRBAYVWBBCMNX-FQEVSTJZSA-N 477.659 5.648 0 40 JKAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)Nc4ccc(C)cc4C)ccc3c2=O)cc1 9531799 DVBACCNQYDMJBB-UHFFFAOYSA-N 459.498 5.537 0 40 JKAB Oc1c(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)ccc2ccccc12 9583860 XFHLQGNLVNQKPX-SANMLTNESA-N 492.538 7.089 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cccc(Cl)c3)c2=O)CCCCC4)cc1C 9615479 RZRUBAAVTBWSRF-UHFFFAOYSA-N 465.018 5.801 0 40 JKAB CCOC(=O)c1c(NC(=O)Cc2cccc3ccccc23)sc2c1CC(C)(C)NC2(C)C 9639882 NNZZQNOBYQPSTC-UHFFFAOYSA-N 450.604 5.419 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(OCC)cc2)cc1 9679291 LTKWNVRMUCOUNL-HHHXNRCGSA-N 481.552 5.710 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccc(OC)c2)cc1 9749783 WDXKFTJIXOBDRF-UHFFFAOYSA-N 499.592 5.493 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)/C=C/c2ccc(OCc3c(C)noc3C)c(OC)c2)c1 9789306 DZPKRYVHEYYMSK-JEAXJQIYSA-N 492.572 5.273 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(=O)Nc2ccc(F)cc2)cc1 9840920 HLSLCGUMRGWAFW-UHFFFAOYSA-N 488.587 5.414 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)c(C)c4)n2)Cc2cc(C)ccc2O3)cc1 9859750 SPZYFUYKFHZNSY-UHFFFAOYSA-N 481.621 6.805 0 40 JKAB CCCCOc1ccc(Br)cc1C(=O)Nc1ccc(OCCCc2ccccc2)cc1 9876224 OEVVXVGQDAGTIG-UHFFFAOYSA-N 482.418 6.892 0 40 JKAB O=C(Cc1csc(NC(=O)c2cccs2)n1)N[C@H](c1ccc(F)cc1)c1cccs1 9900584 LAHHZHKVFHPMKA-LJQANCHMSA-N 457.577 5.106 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cccc(OCC(C)C)c3)n2)cc1Br 9949367 GNPNBRLKOSPBQT-UHFFFAOYSA-N 461.381 5.868 0 40 JKAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4o3)cc2)C1 12140114 QDFBZIBHXSIGQL-GOSISDBHSA-N 475.570 5.168 0 40 JKAB CCCOc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)c1 12411368 UOGXIFPSOIEIQW-HHHXNRCGSA-N 466.585 6.370 0 40 JKAB Cc1ccc(Cl)cc1NC1=C2C[C@H](C(C)(C)C)CC=C2N(c2cc(Cl)ccc2C)C1=O 12462392 UYXQHMMZGRJGNQ-QGZVFWFLSA-N 455.429 7.663 0 40 JKAB O=C1/C(=C\Nc2ccc(Br)cc2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 12524288 SVTSNAQSZLQXOD-AQTBWJFISA-N 487.275 6.108 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1 12565378 LXRINEDTLYUZKW-LXFJAFENSA-N 491.937 6.798 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)C(=O)N[C@H]3CCCc4ccccc43)nnc2-c2ccncc2)cc1 12597997 SGTWNTZSLVDZNJ-CLOONOSVSA-N 499.640 5.402 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)cn1-c1ccccc1F)Nc1ccccc1F 12600342 ZVXBKCJJDTURKE-UHFFFAOYSA-N 455.917 6.202 0 40 JKAB C[C@@H](c1nnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 12616719 JDIKHLORUBOURS-GBXCKJPGSA-N 493.652 5.409 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1OC 12697096 PJHGCKYCVKYJTJ-UHFFFAOYSA-N 493.379 5.249 0 40 JKAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2cc(C)ccc2C)cc1 12712708 WDONRJYSNPAGTE-LJAQVGFWSA-N 497.643 5.293 0 40 JKAB CCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(-c2cccc(OC)c2)n1Cc1ccco1 12734969 UQYMUDDNVIHOJT-UHFFFAOYSA-N 490.629 5.434 0 40 JKAB COc1ccc([C@H]2CCCN2C(=O)c2cc(OC)c(OC)cc2NC(=O)C2CCCCC2)c(OC)c1 12752150 HWUXBJFRXHMFBS-HSZRJFAPSA-N 496.604 5.217 0 40 JKAB C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 12776616 BURCYANXRBXPRI-SFHVURJKSA-N 471.630 5.681 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)Nc3c(C(C)C)cccc3C(C)C)CC2)c2ccccc12 12941441 FHTYAJUNAJNRMT-UHFFFAOYSA-N 472.629 6.586 0 40 JKAB Cc1cccc(OCC(=O)N(C[C@H]2CCCO2)c2nc(-c3ccc(Cl)cc3Cl)cs2)c1 13041337 LCUXVZMNZHDBMK-GOSISDBHSA-N 477.413 6.016 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 13129046 UFPKQDMITWJBCU-UHFFFAOYSA-N 458.974 6.422 0 40 JKAB O=C([C@H]1CC12CCC2)N(CCN(Cc1ccccc1)C(=O)[C@@H]1CC12CCC2)Cc1ccccc1 13477922 FGFAZMBQGMCLCE-WMPKNSHKSA-N 456.630 5.424 0 40 JKAB COc1cccc(C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](c2ccccc2)C3)c1 13575370 ZVBQQFIPZGDHAJ-FQEVSTJZSA-N 451.522 5.556 0 40 JKAB COc1cc(-c2c(NC(=O)c3ccc(Cl)cc3)oc3ccccc3c2=O)cc(OC)c1OC 13575378 AMBUSNPAWCBNNZ-UHFFFAOYSA-N 465.889 5.392 0 40 JKAB COCc1nn2c3c(cnc2c1-c1ccc(Br)cc1)C(=O)C[C@H](c1cccs1)C3 13638408 UEKZDYPPPSCXGF-CQSZACIVSA-N 468.376 5.279 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13677042 XMJOPZIAQHPILV-ZDUSSCGKSA-N 495.350 5.193 0 40 JKAB Cn1c(-c2ccccc2)c([C@H]2c3ccccc3C(=O)N2CC(=O)NC(C)(C)C)c2ccccc21 13839056 BHRUBGDFVFKVGC-HHHXNRCGSA-N 451.570 5.305 0 40 JKAB Cc1ccccc1Cn1nc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1 13960559 QVPBCXDZBDTIJX-UHFFFAOYSA-N 482.219 7.099 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2CC)cc1 14070143 CKPIAZDFOWYFAR-UHFFFAOYSA-N 451.379 5.401 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccccc1C 14081826 DCEGGJRHVPHMKC-UHFFFAOYSA-N 455.798 5.964 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 14271973 XQDWWLOCFLOREJ-UHFFFAOYSA-N 461.949 6.608 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1 14275817 DXEJSDJCAGVUKO-UHFFFAOYSA-N 487.629 5.766 0 40 JKAB CC(/C=C1\S[C@@]2(NC1=O)Oc1ccccc1[C@H]1CC(c3ccccc3)=NN12)=C\c1ccccc1 14904591 GFHBDGMTSVGDQD-CNBIBWGNSA-N 465.578 5.692 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1ccccc1Cl 15947481 MEZHPBVGMRHYNA-DMZKTXOQSA-N 482.989 6.183 0 40 JKAB Cc1[nH]c2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 16249740 VABDFSUCFUZZFA-ASZNLBCTSA-N 473.601 5.108 0 40 JKAB CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@H]2C[C@@H](C)CC[C@@H]2C(C)(C)S3)cc1 16739624 MSFLUHAEFMHFFO-WBAXXEDZSA-N 474.648 5.129 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 19933148 UVSKQCLQGUFWJC-UHFFFAOYSA-N 461.008 5.814 0 40 JKAB CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3ccc(CC)cc23)CC1 20381532 FZBVOFBRQBNJKL-UHFFFAOYSA-N 487.021 5.063 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 20482787 NKXVEVIDZBNNFI-AREMUKBSSA-N 494.657 5.938 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(OC)c(NC(=O)c4cc(Cl)ccc4OC)c3)nc2c1 20573337 MAXBJWUBQHXTKT-HNNXBMFYSA-N 464.949 6.931 0 40 JKAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(Cl)c(Cl)c2)n2c1nc1ccccc12 20675279 IZKVHZRNHCVIBQ-VQTJNVASSA-N 460.361 5.259 0 40 JKAB O=P1(NC[C@@H](c2cccs2)N2CCOCC2)C=C(c2ccccc2)OC(c2ccccc2)=C1 21487194 DNSCLJHSGOBJRF-QHCPKHFHSA-N 478.554 6.017 0 40 JKAB COc1ccccc1-c1cc(CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccccc2)on1 22077956 QCHAMGOXUOWNQB-IBGZPJMESA-N 475.618 5.770 0 40 JKAB O=C(Nc1ccc(Br)cc1Cl)c1cccc(OCc2ccccc2Cl)c1 22258316 GBDRSVHCYZFICA-UHFFFAOYSA-N 451.147 6.587 0 40 JKAB CCc1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 22276834 QAOITLOGEJRVMI-UHFFFAOYSA-N 476.520 5.410 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC)cc1 22371475 YFXXHEFTIICGHZ-XMMPIXPASA-N 487.021 5.120 0 40 JKAB O=C(Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)NC(c1ccccc1)c1ccccc1 22504525 PYHDJNFNMNDFGU-UHFFFAOYSA-N 467.594 6.252 0 40 JKAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 22515015 AXISMHXUGUFVCG-OAHLLOKOSA-N 493.412 5.763 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(-c2cc(Cl)ccc2Cl)o1 22575134 OPVKOEWCRZFLFD-UHFFFAOYSA-N 465.361 7.782 0 40 JKAB O=C(Nc1ccccc1O)C1CCN([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1 24835816 AQHYOUSFTNMSQR-SANMLTNESA-N 453.542 5.148 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1 26089704 GTICQNUDWONACO-UHFFFAOYSA-N 471.991 5.148 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 27490454 BEJYQTJLZAEUIB-UHFFFAOYSA-N 499.017 5.123 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(CNc3ccccc3)n2-c2cc(C)ccc2C)c1 28047503 BHJMFUARMHITAM-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB COc1ccccc1CSc1nnc(Nc2ccc(Cl)cc2Cl)c(=O)n1-n1cccc1 28534661 ZRSHNSLONPVHBJ-UHFFFAOYSA-N 474.373 5.103 0 40 JKAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(-c2cccc(Cl)c2)o1 32116423 VZGXRPUIOGQRPU-UHFFFAOYSA-N 471.532 6.083 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)c3ccc(OCC)c(Br)c3)sc2c1 32118832 SWZMBTQIEHOQSF-UHFFFAOYSA-N 492.464 5.927 0 40 JKAB Cc1cc(I)cnc1NC(=O)COc1ccc(C2CCCCC2)cc1 32125262 DQTLVQPVHBAVCC-UHFFFAOYSA-N 450.320 5.060 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)c1 32127013 ZQOVLUJHAXVSQH-UHFFFAOYSA-N 481.577 6.564 0 40 JKAB CCCn1c(SCc2ccc(N3CCCC3=O)cc2)nc2cc(-c3ccc(C)cc3)sc2c1=O 33267976 HAWFECFZHOTHQT-UHFFFAOYSA-N 489.666 6.263 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1OC 33780531 ZTRMAMMMZIVIAG-WMWHPZEKSA-N 490.581 5.701 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc3o2)cc1 34837582 KMUZCXINRUNEAV-UHFFFAOYSA-N 495.431 8.566 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1cc(Br)ccc1Cl 34933489 QLDLEWNVLBEJOZ-UHFFFAOYSA-N 490.140 5.809 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)SC2=S)cc1 35039974 GBZBCVYNQPJTMN-NDENLUEZSA-N 470.959 6.476 0 40 JKAB Cc1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc1 35240720 BUCTVZAYAUIYCP-SFHVURJKSA-N 481.061 7.366 0 40 JKAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4cccc(Cl)c4)c3c2=O)cc1 35400023 OTYYJWKSOFCLIU-UHFFFAOYSA-N 486.959 5.009 0 40 JKAB Cc1ccc2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(Nc3ccc4c(c3)OCO4)n2c1 35615916 VZRVZYCMFNZMTC-UHFFFAOYSA-N 471.601 7.083 0 40 JKAB CCc1ccc(N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(C)(=O)=O)cc1 44885421 CMFKUTZEUYLVJY-UHFFFAOYSA-N 492.641 5.182 0 40 JKAB COc1ccc(CC[C@@]2(C)NC(=O)N(Cc3csc(-c4ccc(C(F)(F)F)cc4)n3)C2=O)cc1 48310450 SQTORHQQODEITN-HSZRJFAPSA-N 489.519 5.281 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)c1 57316645 JFRQQRRDKXVTSH-HNNXBMFYSA-N 487.419 5.691 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)NCc1ccc(-c2ccc(Br)cc2)o1 57317058 WTSDHPMESPSKTP-UHFFFAOYSA-N 455.135 5.711 0 40 JKAB CSc1nc2ccc3nc(Nc4nc5c(Cl)c(Cl)ccc5s4)sc3c2s1 62007435 TZYGJSPNNPUZKY-UHFFFAOYSA-N 455.442 7.288 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)Nc1ccc(Cl)cc1 67207754 LXYMPCJGKSBKEC-UHFFFAOYSA-N 475.705 5.399 0 40 JKAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 69946227 KZIQOJFTKYKPLO-KYRCVXBYSA-N 488.632 5.626 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 100473646 JXSVIVRDWWRQRT-YCQRPKTNSA-N 488.709 5.033 0 40 JKAB biogenic,in-vitro Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1Cl 100912586 ONSLCKWIYPZTSG-FSSWDIPSSA-N 453.325 5.353 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)C(F)(F)F)[C@@H](c4ccccc4F)C3=C(O)C2)cc1 101469556 FPYYQBPCNSWULV-QYBDOPJKSA-N 494.488 7.247 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@@H]4C)c(Cl)c3N2)cc1OC 102681512 QHTNLADZSCJLBC-RVSPLBMKSA-N 486.922 5.229 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)C2=O)cc1 106109109 KMAZHSUSTBEDDS-MYYYXRDXSA-N 486.593 5.866 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)ccc1NC(=O)c1ccco1 107812756 DUSOYOZFJRVZSC-UHFFFAOYSA-N 489.553 5.544 0 40 JKAB CC(C)=NNc1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1 111919864 HXVGRSRRMXCVRD-UHFFFAOYSA-N 457.147 5.249 0 40 JKAB O=C(CN1CCN(C(=O)/C(=C/c2ccccc2)c2ccccc2)CC1)Nc1ccccc1C(F)(F)F 139122516 WCZDVTXGWQWWDI-FCDQGJHFSA-N 493.529 5.029 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4c(F)cccc4Cl)C3=O)o2)cc1 205659096 YIPALKLGTZYYDD-RGVLZGJSSA-N 471.893 5.762 0 40 JKAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 216438749 HKARIFBZVSJGDD-IBGZPJMESA-N 460.555 5.355 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 222740398 MYHRUFAKJIMQIH-OAQYLSRUSA-N 485.839 5.666 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 223030354 XIYJJMCOJPUNIL-SJORKVTESA-N 467.462 5.559 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223047058 HAWBOZOPJPPLQG-MHZLTWQESA-N 490.669 5.645 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 223246368 DOILQUDLJRQMDU-PMACEKPBSA-N 487.482 5.837 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223343453 OEJMKCCTPGFABN-XMMPIXPASA-N 471.085 6.292 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 223499710 PSYQBMLSYBCCCV-QGZVFWFLSA-N 471.450 5.521 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 223632741 MMZFGGWHOPXWRY-HSZRJFAPSA-N 456.652 5.208 0 40 JKAB CCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC(C)(C)C)cc1OCC 223710953 XDWQACQAQNZSIM-XMMPIXPASA-N 482.665 5.181 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223751113 USUBTWSBRNQHQK-LOSJGSFVSA-N 455.587 5.070 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223807112 VDOKURYVYZDOBX-XMMPIXPASA-N 473.057 5.740 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 223829571 UOCAIXFJFOCBDN-DQEYMECFSA-N 484.581 5.146 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1ccccc1 223893446 CNOUHQIVRUJWRG-IZLXSDGUSA-N 481.669 5.791 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(OC)cc1 223900290 RXAYWIHMCRUCDA-JOCHJYFZSA-N 481.420 5.105 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1c1ccccc1 224179934 CEVBNIDDMXGCBK-DHIUTWEWSA-N 464.015 6.656 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)c1 224248824 NGWNYCMAGBTNKI-ZEQRLZLVSA-N 455.539 5.525 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1C 224281977 KKFUAOHMYGDXCJ-RPBOFIJWSA-N 494.447 7.442 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)c1 224313041 LSSCDCTVVOJINL-LOSJGSFVSA-N 468.582 5.364 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1COc1cc(C)cc(C)c1C 224616639 MJQRKMXTLGUXLV-HXUWFJFHSA-N 451.994 6.734 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)c(OC)c1 224799801 SHFRFZNNWIKBRL-CLJLJLNGSA-N 486.597 5.075 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224810696 LEDYGUJUPVSODC-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB COc1cccc(CN(C(=O)CCSc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224933092 YPRKFQVKBBRDLB-OAQYLSRUSA-N 468.663 5.352 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1 224944147 IFPJMSFCWXADHB-UHFFFAOYSA-N 491.657 5.382 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225133733 YBQXHHBRXRFWHU-HHHXNRCGSA-N 493.047 5.446 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)C 225260669 XDFCZEOKPVJKFM-IBGZPJMESA-N 489.454 5.285 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 225262083 GICGJGNIFJEMFJ-AREMUKBSSA-N 479.020 5.275 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)s1 225275179 OQUQEVQRKZQLCT-UHFFFAOYSA-N 497.067 5.364 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225332649 KUCPBOFIHREQNG-IRXDYDNUSA-N 499.866 6.138 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1C1CCCC1 225527120 BBURETLJPHQXOR-SXOMAYOGSA-N 487.673 5.616 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 225533281 LJMYEARVAHJQNO-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C1CCCC1 225546326 IAGSNJCRLWXBEA-SXOMAYOGSA-N 487.673 5.562 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)c1 225651514 NJSRYEBDZIAPJA-SXOMAYOGSA-N 487.673 5.698 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 225668153 FICXRRCKPUXGAJ-YCRPNKLZSA-N 485.839 5.748 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 225714025 PGMXZFSKKYOQTR-QRWLVFNGSA-N 485.839 5.748 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(Cl)ccc2C)c1 225941183 ZWMJJLYUNIKQAO-UHFFFAOYSA-N 471.022 5.137 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(-c3ccccc3)c2OCC(=O)O)C1 257235635 GYSKTSPIMSRNMP-BXTSTYNKSA-N 477.532 5.444 0 40 JKAB CC(C)C(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2ccc(N3CCCC3=O)cc2)C1 257246569 IUSCOPUDDQHKFW-MVERNJQCSA-N 454.998 5.591 0 40 JKAB COc1cccc(C(=O)N2CCC[C@H](Cc3cccc4ncccc34)C2)c1OCc1ccccn1 257307585 SZHYPPDNCXPCLH-OAQYLSRUSA-N 467.569 5.312 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cc(-c4cccc(OC)c4)no3)o2)c1 257312221 UMXQYIJETDNSMY-XMMPIXPASA-N 473.529 5.305 0 40 JKAB COc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 260720841 USXHXRRSFIHRLU-OAHLLOKOSA-N 472.014 5.264 0 40 JKAB COc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccccc1C 408555802 GJYBYOSOTNXFNM-UHFFFAOYSA-N 479.385 5.041 0 40 JKAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)cc1 408584852 VXWZIFRUDOVFQQ-UHFFFAOYSA-N 458.967 5.029 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Cl)c1 408597410 YZXOLVXZPDGAHM-UHFFFAOYSA-N 452.967 5.414 0 40 JKAB Cc1ccc(CN(CC(=O)NC(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 408606314 IHODFBGKQROMRX-UHFFFAOYSA-N 484.621 5.092 0 40 JKAB COc1cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc(Br)c1OC 408633860 MOVGNCJFIRPJNC-DHDCSXOGSA-N 496.770 5.123 0 40 JKAB CC[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3cc(C)ccc3C(C)C)cc2)C1)C(=O)c1ccccc1 408638257 QIRIEAMVUQKHQP-KCWPFWIISA-N 499.607 6.468 0 40 JKAB Cc1cc(C)cc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)c1 408642954 PYQGCGWVWJFUEH-HSZRJFAPSA-N 450.538 6.241 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccc(Cl)cc4)CC3=O)cc2)cc1C 408660940 NWPNQOWSFPHKAL-LJQANCHMSA-N 492.959 5.284 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccccc2Cl)c1C 408662631 GGQTWFZOPNPCIF-UHFFFAOYSA-N 481.774 5.010 0 40 JKAB COc1cccc(C(=O)C[C@@H](c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 408676623 BASJMDZKFUWHHD-QHCPKHFHSA-N 463.382 6.098 0 40 JKAB COc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1ccccc1 408815692 TVSFHXKMKUCWQK-UHFFFAOYSA-N 465.982 5.999 0 40 JKAB O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1sc2cc(Br)ccc2c1Cl 408839318 QOSARXITQIVWGY-UHFFFAOYSA-N 475.747 6.132 0 40 JKAB CCCCCOc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1OCC 408982691 DWJLDSDIOIIYSJ-UYRXBGFRSA-N 458.352 5.761 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 409004057 NVKMYJRGKONMQA-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1 409108671 YHRVJIFQHJZLPM-LPYMAVHISA-N 495.348 5.569 0 40 JKAB COc1cc(CNc2ccc(C)cc2)cc(I)c1OCc1cccc(Cl)c1 409120667 VGYVXYHIBQMNEJ-UHFFFAOYSA-N 493.772 6.453 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(OCC)cc2)C1=O 409172350 CTFXCPFTIDLNPV-JLPGSUDCSA-N 490.581 5.702 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1 409275578 VZAPRIDPZOYWSL-WGOQTCKBSA-N 498.604 5.195 0 40 JKAB S=C(Oc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CC[C@@H](c2ccccc2)C1 409337166 YHYKOUWCSBTSJW-RUZDIDTESA-N 487.628 7.117 0 40 JKAB CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc1-c1ccccc1 585152378 WHJZVINDYNJZBB-UHFFFAOYSA-N 468.644 5.650 0 40 JKAB CCOc1cc(Cl)ccc1-c1ccc(C(=O)O)c(COc2cccc(Br)c2)n1 585266005 YIWNXNSBYHVDNM-UHFFFAOYSA-N 462.727 5.840 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2)CO[C@H]1c1cccc(OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 585291784 CQXMPCKUKHTTOH-GHNAWFFJSA-N 484.080 6.741 0 40 JKAB COc1ccc([C@@H](NC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)C(C)C)cc1OC 604419462 XSZSGVFEGPHPOP-QHCPKHFHSA-N 455.530 5.270 0 40 JKAB CC(C)(C)n1cc(C(=O)N2CCC(n3ccc(C(F)(F)F)n3)CC2)c(-c2ccccc2Cl)n1 622494192 RMGPOLVMBMDXPY-UHFFFAOYSA-N 479.934 5.651 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1-c1ccccc1 648118 IKDYUSNISXWMHY-UHFFFAOYSA-N 488.613 5.553 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2ccc(C)cc2)cc1 649876 CXUVHOYFRJDUMU-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)cc1OC 675313 OAOWSSYOZINMAP-QAPCUYQASA-N 494.901 5.775 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)c(Cl)c3N2)cc1 866976 LJYHSCMIMMFFAR-HUUCEWRRSA-N 470.904 5.197 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1C 884547 XIIUMOVLAMNCCF-UHFFFAOYSA-N 451.592 5.745 0 40 JKAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)Nc3ccccc3Br)n12 902967 BGXCHNZEZCCUSN-UHFFFAOYSA-N 455.381 5.301 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 960034 IXDZGAXCTALOFB-UHFFFAOYSA-N 466.324 5.024 0 40 JKAB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1OC 1068756 AAMPFGQYKHMLLY-VWLOTQADSA-N 454.530 5.371 0 40 JKAB CC(=O)Nc1cccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)c1 1377359 PRKWLJYOBJRBMZ-CYBMUJFWSA-N 466.632 5.383 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)Cc4ccc(Cl)cc4)c3)nc2c1 1859012 LURGBVMYFNNODY-OAHLLOKOSA-N 453.369 7.496 0 40 JKAB CCc1c(C)sc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1C(=O)OC(C)C 2081740 VPGBLYNRXRSKOK-UHFFFAOYSA-N 462.571 6.553 0 40 JKAB CCCc1sc(N(C(=O)CC)c2ccc(Cl)c(Cl)c2)nc1-c1ccc(Cl)cc1 2170703 HZYDQGDACHDIKJ-UHFFFAOYSA-N 453.822 7.798 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1N1CCCCC1 2214677 IQRIWBUGXODSDK-UHFFFAOYSA-N 468.189 5.463 0 40 JKAB CCCCc1nc2sc3c(SCc4ccc5ccccc5c4)ncnc3c2c2c1CCC2 2216113 UOSQEMGJMQSHEU-UHFFFAOYSA-N 455.652 7.516 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2cccc(Cl)c2Cl)cc1 2248510 XYZSWNRRJNXUGF-UHFFFAOYSA-N 455.341 5.848 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)N2NC(SC)=NC2=N3)cc1OC 2254273 PTEBJKMSPPBSLB-IZZNHLLZSA-N 498.608 5.507 0 40 JKAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(SCc5ccc(Cl)cc5)ncnc4c23)CO1 2256092 GUYYJUAQWMTGCL-UHFFFAOYSA-N 494.041 7.297 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccccc2F)N1Cc1ccco1 2407518 YAYUUIADNDXIEV-IBGZPJMESA-N 454.251 5.033 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)c(Cl)c1 2447932 RYWKVIRGMBTJQO-UHFFFAOYSA-N 474.438 7.013 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Oc3ccccc3)c2)N1c1nccs1 2478067 RFKRYVIDMQGRIJ-JOCHJYFZSA-N 452.491 5.792 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]3C(=O)O 2583134 JUENHMAHPHBWKQ-SANMLTNESA-N 468.509 5.109 0 40 JKAB COc1cc(CC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc(OC)c1OC 2646038 NHDQHOKQJCEUPU-UHFFFAOYSA-N 453.347 5.324 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1 2650580 WUPWJSOISOWRAA-RUZDIDTESA-N 484.625 5.993 0 40 JKAB CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)cc3)cnc3ccc(OCC)cc23)cc1 2715792 FSXUCOCAGKXTFU-UHFFFAOYSA-N 475.566 5.404 0 40 JKAB Cc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)c2ccccc2n1 2742153 LEAXBOWQKFRVCB-SFHVURJKSA-N 497.664 6.774 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)cc1OC)Nc1ccccc1-2 2743094 MEXNWVFEPLVBCY-JOCHJYFZSA-N 468.579 5.350 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccccc23)sc2c1CCCC2 2754858 YKXNTFYASMOXNN-UHFFFAOYSA-N 484.621 7.004 0 40 JKAB Clc1ccc(CSc2nc3ccccc3c3nc(CCc4c[nH]c5ccccc45)nn23)cc1 2968835 JNVHBZIXFJSMCW-UHFFFAOYSA-N 470.001 6.490 0 40 JKAB CCCCCn1c(SCc2cc(F)ccc2F)nc2cc(C(=O)NCc3ccco3)ccc2c1=O 3052273 MFJARZKEKJLPTN-UHFFFAOYSA-N 497.567 5.680 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1Cl 3062941 ABSOPDAOEVDZDV-YQORSWRPSA-N 464.746 5.243 0 40 JKAB biogenic S=C(NC[C@H]1CCCO1)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2 3227217 UZQXOQWBJKPJSG-JOCHJYFZSA-N 486.641 5.162 0 40 JKAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1 3309928 CEEMSJSSCRIYDW-UHFFFAOYSA-N 484.990 5.461 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CNc1ccccc1-c1ccccc1 3323260 DIZKRDIONDKJGQ-UHFFFAOYSA-N 474.557 6.449 0 40 JKAB O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccc2c(c1)CCC2 3441756 TTYVQQHSRDLIDV-UHFFFAOYSA-N 463.653 6.203 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Oc3ccccc3)c2)s1 3643671 XDPZXWMGBLONKD-JOCHJYFZSA-N 467.506 5.495 0 40 JKAB CC[C@@H](C)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 3663904 IZXIYIIYNFCZNG-YKGWIAGDSA-N 462.593 7.550 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1cccc(F)c1 4122069 UWQFBBYZJKHWHM-UHFFFAOYSA-N 465.397 5.100 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NCc1cccnc1 4762677 OJWPQDNPPOUJMP-LALQNZDNSA-N 459.634 5.010 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)oc3cc4c(c(C)c23)[C@H]2CC[C@@]3(C)C(=O)CC[C@@H]3[C@@H]2CC4)cc1 4775850 HWVNVTSNBREUBG-GMERYBDXSA-N 490.643 8.509 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2OC)c1 5946825 GMCXWVTYJAQCST-UHFFFAOYSA-N 477.611 5.888 0 40 JKAB Cc1ccc(NC(=O)CS(=O)(=O)c2nc(-c3cccc(Cl)c3)[nH]c2-c2ccccc2)cc1 6150557 LTFOKYOVKQHKHW-UHFFFAOYSA-N 465.962 5.118 0 40 JKAB COc1ccc(/C=C/C2=NN(c3ccc(Br)cc3)[C@H](c3ccc(OC)cc3)C2)cc1 6924742 RJUHOUWSYSKMTF-DMKIBADUSA-N 463.375 6.487 0 40 JKAB O=C(c1ccc(Br)cc1)[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 8426691 WVBGAIOARMSIFR-NZQKXSOJSA-N 467.750 5.855 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccn1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1 8667192 ZWINCRCXWAJZDT-XMMPIXPASA-N 468.022 5.562 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc(C3CCCCC3)cc2)n1Cc1ccco1 8671479 KVOONVJUNQYLNK-UHFFFAOYSA-N 487.625 6.618 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccccc2Cl)cc1 8715784 JOYXSZVFZSTVDN-RUZDIDTESA-N 471.944 5.965 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c3ccccc3n2)cc1 8727065 MMGSTMWZOUHJFA-UHFFFAOYSA-N 455.602 5.465 0 40 JKAB CC(C)(C)c1cc(Br)cc(Sc2cc(Br)cc(C(C)(C)C)c2O)c1O 8781100 XOTJWDJUWRFTNO-UHFFFAOYSA-N 488.285 7.369 0 40 JKAB CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](OC(=O)CCC)[C@H](NC(C)=O)[C@@]4(C)CC[C@@H]32)C1 8789140 JRXLFNJQTLWQPW-KKRXGOROSA-N 487.681 5.488 0 40 JKAB biogenic Cc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c(C)cc1I 8832284 ZKSPUYCAMCSXAA-UHFFFAOYSA-N 451.691 6.074 0 40 JKAB CCOc1ccc(Br)cc1[C@H]1N=C(O)c2c(sc3c2CC[C@@H](C(C)(C)CC)C3)N1 8919967 DFRGIFOHBULMOO-XCLFUZPHSA-N 477.468 6.879 0 40 JKAB Cc1cc(S(=O)(=O)Nc2cc3c(C(=O)OC(C)C)c(C)oc3c3ccccc23)ccc1Cl 8974163 DAMWOVZVMMFXGN-UHFFFAOYSA-N 471.962 6.222 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1OC 8974507 IDIBVWGOASEQFF-HHHXNRCGSA-N 498.579 6.132 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cc(C)c(C)cc2O)cc2ccccc2c1Br 9064810 ZNGCWSFYKVHSGY-UHFFFAOYSA-N 459.365 5.060 0 40 JKAB CSc1nnc(CCCNC(=O)c2c(-n3cccc3)sc3c2CCSC3)n1C1CCCC1 9154992 YXBXEABPCGWBBT-UHFFFAOYSA-N 487.720 5.119 0 40 JKAB CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1nc2ccccc2n1Cc1ccccc1 9374604 APWNOUSVSVUXCK-VWLOTQADSA-N 471.670 6.606 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 9408980 SFBXJEPBKPNOFE-MHZLTWQESA-N 487.556 5.698 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@@]2(c2ccccc2)C(=O)N1c1ccc(F)cc1 9427355 WYEYBWIORLZCAK-WWPJHQMMSA-N 464.496 5.199 0 40 JKAB CCCCCn1c(=O)c2ccccc2n2c(COc3ncnc4scc(-c5ccccc5)c34)nnc12 9441952 NAEZCPVELAQZFN-UHFFFAOYSA-N 496.596 5.485 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccc(F)cc5c(=O)c4[C@@H]3c3ccccc3)sc2c1 9451110 DVYPVLSGLFXWCX-QFIPXVFZSA-N 456.498 5.854 0 40 JKAB CCn1nc(C(=O)Nc2sc3c(c2-c2nc4ccccc4[nH]2)CCCC3)c2ccccc2c1=O 9493880 HFHZEKZRQYTGRP-UHFFFAOYSA-N 469.570 5.152 0 40 JKAB O=C(Nc1ccc(-c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1)c1ccco1 9548891 AZXLJKMHRMVRNL-UHFFFAOYSA-N 479.583 5.107 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3cccc(C)c3)nc3c(oc4ccccc43)c2=O)c1 9749687 ZPTGGKJWMUEEHM-UHFFFAOYSA-N 485.565 5.239 0 40 JKAB CC[C@H](c1nnc(SCCOc2c(Cl)cccc2Cl)n1Cc1ccccc1)N(C)C 9820156 BYEYPOVVFRSIEN-LJQANCHMSA-N 465.450 5.817 0 40 JKAB O=C(Nc1cccc(NC(=O)c2cccc3c(Br)cccc23)c1)c1cccs1 9850096 UUPBUNXRFGQIMJ-UHFFFAOYSA-N 451.345 6.168 0 40 JKAB Cc1cccc(C)c1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 10119455 FQUMDPAITCFZGK-UHFFFAOYSA-N 485.403 5.070 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)nc2c1 10119810 XIKNAHSDRQOISJ-UHFFFAOYSA-N 485.765 6.491 0 40 JKAB C[C@@H](Oc1ccccc1F)c1nnc(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)o1 10213280 HXPIASOBJDZAJM-VFNWGFHPSA-N 467.497 5.960 0 40 JKAB CSc1cccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)c1 10326968 FARUBHHTJLXXDY-KRWDZBQOSA-N 452.601 5.109 0 40 JKAB O=C(CCc1nnc(-c2cccc(C(F)(F)F)c2)o1)Nc1cccc(NC(=O)c2ccco2)c1 11202097 ACJAEWBSEXHCPC-UHFFFAOYSA-N 470.407 5.172 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)o2)cc1 11267891 JFOKOEGFQADDFS-AWEZNQCLSA-N 489.523 6.505 0 40 JKAB CCc1ccc(O[C@](NC(=O)Nc2ccc(Cl)c(Cl)c2)(C(=O)OC)C(F)(F)F)cc1 12413412 UBZMEYLRESCHPI-GOSISDBHSA-N 465.255 5.188 0 40 JKAB Cc1ccc(C)c(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1 12484494 POECRGYWSPIDBT-ISKFKSNPSA-N 477.630 5.060 0 40 JKAB O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 12543381 WPFBAVCSFMKSIA-UHFFFAOYSA-N 477.973 5.383 0 40 JKAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)c1 12605847 YBYAHXDRKSCKQI-UHFFFAOYSA-N 493.629 5.047 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCc3cccc4ccccc34)[C@@H]2c2cccs2)cc1 12633348 FRXGUBNNYWLGJP-SHQCIBLASA-N 455.579 6.437 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)c1ccc(F)cc1 12660176 ZZRWABYMARKHNE-SDXDJHTJSA-N 457.526 6.352 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)Sc1nnc(N3CCCCC3)n1C1CC1)oc1ccccc12 12698203 VUQGJGXRNQMKOY-MRXNPFEDSA-N 491.617 5.631 0 40 JKAB COc1ccccc1-c1cc(COC(=O)[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)on1 12905207 ZOOHTBYSQSVJMO-XMMPIXPASA-N 464.562 5.146 0 40 JKAB Cc1cc(C)c(NC(=O)CN(C)Cc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)c(C)c1 12983707 CJIZUQWFXPHDCR-UHFFFAOYSA-N 481.021 5.301 0 40 JKAB O=C(OCc1cc(Cl)c2c(c1)OCCCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 13017637 NTDJOZURJFPNDQ-UHFFFAOYSA-N 454.750 5.896 0 40 JKAB O=C(COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)Nc1c(Cl)cc(Cl)cc1Cl 13018014 PELSCHWPPIOKKQ-YHWZYXNKSA-N 494.893 6.131 0 40 JKAB C[C@H](OC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13072459 PUVDFOJXFJDMGS-JTQLQIEISA-N 471.312 5.508 0 40 JKAB Cc1cc(C(=O)COc2ccc(Cl)cc2C(=O)Nc2ccccc2)c(C)n1[C@@H](C)c1ccccc1 13075682 JQDQWWGJPOMQBY-FQEVSTJZSA-N 486.999 6.882 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)cc1 13123235 WAQKPWPBLLGVQZ-UHFFFAOYSA-N 481.581 5.106 0 40 JKAB aggregator CC[C@H](c1nnc(SCc2cc(Cl)c3c(c2)OCCO3)n1Cc1ccccc1)N(C)C 13127901 JIQODQHCFNURJX-LJQANCHMSA-N 459.015 5.056 0 40 JKAB CSc1ccc(/C=C/C(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)cc1 13129345 MNRDFBLPBRXAJO-QYFOZDBKSA-N 477.582 5.106 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)n2)cc1 13138056 RBJJCVGDRMFMBX-UHFFFAOYSA-N 469.975 6.038 0 40 JKAB O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 13145849 HXDIJZKPXZIAAO-UHFFFAOYSA-N 483.804 5.420 0 40 JKAB CC(C)(C)c1nnc2n1N[C@H](c1ccc(F)cc1)[C@@H](C(=O)c1ccc(C3CCCCC3)cc1)S2 13150368 JOIZAFONRNOYAP-VWNXMTODSA-N 478.637 6.404 0 40 JKAB Cc1ccc(C)c(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)c1 13583840 CPMACDPRVIVHQR-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1ccc(Cl)c(F)c1 13658910 MHLNKFGUIRISRN-DSNGMDLFSA-N 472.903 5.683 0 40 JKAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(Cl)cc2)cc1OC 13688141 XEVWHRVPQLUGNI-VWLOTQADSA-N 482.964 5.554 0 40 JKAB biogenic Cc1ccc(-c2nn(-c3nc(-c4ccccc4)c(C)s3)c(-c3ccc(C)c(C)c3)c2Cl)cc1C 13960654 RYGGCKLDKSORPJ-UHFFFAOYSA-N 484.068 8.525 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)c2C(N)=O)C1 14279114 LGRYKWKMLBBVIU-RPTYSRGTSA-N 475.397 6.191 0 40 JKAB CC(=O)N[C@@H](CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccccc1 14907668 PGPOBSJCJBOYRT-QFIPXVFZSA-N 469.463 5.164 0 40 JKAB COc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1S(=O)(=O)Nc1ccc(Cl)cc1 15981615 YWZSDTDSDMRHSN-UHFFFAOYSA-N 483.977 5.202 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 16479169 VOFSXJPBCXACAZ-UHFFFAOYSA-N 496.938 5.231 0 40 JKAB CCOP(=O)(OCC)c1nc(Cc2ccc(Cl)cc2)oc1NCc1ccccc1Cl 16750201 QDZDJYJNENCTKO-UHFFFAOYSA-N 469.305 6.076 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2ccc(C)cc2)cc1 16788836 GYNJURWKLZXGJF-UHFFFAOYSA-N 466.513 5.260 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)CCc3ccccc3)c2-c2nc3ccccc3s2)C1 17297175 HLCWBOPFQXWLFC-UHFFFAOYSA-N 491.638 6.111 0 40 JKAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCC(c2nc3ccccc3s2)CC1 17960318 OYNKCKSLHMDJOU-UHFFFAOYSA-N 468.582 5.543 0 40 JKAB Cc1ccccc1-n1nnnc1[C@H](NCCc1c(C)[nH]c2ccccc12)c1ccc(Cl)cc1Cl 19848416 NCEFEJFSKAXWRR-RUZDIDTESA-N 491.426 5.989 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@H](c2cccc(Cl)c2)N2CCN(C)CC2)c1C 19880271 UKHPKVCQCNDICS-QHCPKHFHSA-N 454.039 5.607 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cc(Cl)ccc1OC 19929378 UMGFFRGGWBILOU-UHFFFAOYSA-N 481.803 5.120 0 40 JKAB COc1cc(OC)cc(C2=NC3(CCCCC3)N(C(=O)c3ccc(Br)cc3)C2=S)c1 20152298 KPVOOFUFVUGOBN-UHFFFAOYSA-N 487.419 5.399 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(C)cc2C)cc1 20235019 ZGGAIWABXOLNMS-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20454552 HMTYDNBMLRCONI-RUZDIDTESA-N 485.049 5.747 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2Cl)CC1 20528633 RTJDYZLSRNPDPK-UHFFFAOYSA-N 472.073 5.580 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(Cl)c(Cl)c2)n2c1nc1ccccc12 20675979 QIAQYGNSCABLBV-RTWAWAEBSA-N 474.388 5.649 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCC[C@@H](c2nc3ccccc3s2)C1 20744641 VEFWCJOAIHRSIE-XCLFUZPHSA-N 470.392 5.545 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2Cl)CC1 21123741 ZWUFNUCFCKCAMP-UHFFFAOYSA-N 480.461 5.419 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)NCCNc3ncc(C(F)(F)F)cc3Cl)c2Cl)cc1 21842071 CVPSMBWBFVNUPW-UHFFFAOYSA-N 486.325 5.111 0 40 JKAB Clc1ccc(OCc2ccccc2Cl)c(CNCCSc2nnnn2-c2ccccc2)c1 22107977 LTWQNJLQYNEEIX-UHFFFAOYSA-N 486.428 5.430 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cc(Cl)c(OCc2cccs2)c(OC)c1 22111533 PMYUVKKTJZCOIC-UHFFFAOYSA-N 489.022 5.662 0 40 JKAB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc(Br)c1)c1c(ccc3ncccc13)N2 22145116 JJOLYRZELJYCTP-AFMDSPMNSA-N 481.393 6.956 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22429520 MPZVHCAKXVOSBW-DEOSSOPVSA-N 471.022 5.420 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4Cl)cc3)nc2c1 22818691 HYCLZAYYKNXUHN-CQSZACIVSA-N 498.435 7.442 0 40 JKAB Cc1sc2nc(SCc3nc(-c4cccc(Cl)c4)no3)[nH]c(=O)c2c1-c1ccccc1 24747049 HZNDHMZWXSLAFR-UHFFFAOYSA-N 466.975 5.956 0 40 JKAB CCC(=O)c1ccc(OCC(=O)Nc2nc(C(F)(F)F)c(C(=O)c3ccccc3)s2)cc1 24751294 VFEJRCAACIYOLJ-UHFFFAOYSA-N 462.449 5.003 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(COc4ccc(Cl)cc4Cl)o3)sc2c1 27983498 QZSZPIFMZNEOLI-UHFFFAOYSA-N 497.381 5.431 0 40 JKAB CC(C)c1ccc(Cc2cnc(NC(=O)c3oc4ccccc4c3COc3ccccc3)s2)cc1 28295998 UQMNAWFUTXIGIS-UHFFFAOYSA-N 482.605 7.435 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 28539350 VDINKDAQJYAIOO-UHFFFAOYSA-N 472.592 7.062 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2)s1)N1CCc2sccc2[C@H]1c1cccs1 29403019 DVJIEMPGJFZPPE-IBGZPJMESA-N 470.670 5.671 0 40 JKAB CC(C)c1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 30751307 OFSGMSBUWQFQNM-QGZVFWFLSA-N 472.994 5.670 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)F 32101240 YZYMLSFDAIPZHM-MGNBDDOMSA-N 481.685 5.302 0 40 JKAB COc1ccc([C@@H](c2c[nH]c3ccccc23)N(C)C(=O)COc2ccc(C(C)(C)C)cc2)cc1 32622438 GUACNZWOMPCEJX-NDEPHWFRSA-N 456.586 6.101 0 40 JKAB Cn1ccnc1[C@@H](NC(=O)c1ccc(Oc2cccc(Br)c2)nc1)c1ccc(Cl)cc1 32926171 GPMSBPYIEUMKSN-NRFANRHFSA-N 497.780 5.543 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2ccccc2n1)c1ccccc1Br 33026114 XYZJELHILUPIQN-UHFFFAOYSA-N 466.360 5.002 0 40 JKAB C[C@@]12CC[C@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 36371972 QSEBTTYLHXQXSF-YCTJGOQLSA-N 480.604 6.988 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)cc1 44946241 YXPQDNXLHJVODA-KRWDZBQOSA-N 491.440 5.759 0 40 JKAB Cc1cc(=O)n(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(-c2cccc(Cl)c2)n1 57526985 SLPBIUTVNXYQPF-UHFFFAOYSA-N 456.251 5.183 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(C(C)C)c3)nc3ccsc3c2=O)c1C 67217287 MVTYAYQSPGIDJY-UHFFFAOYSA-N 463.628 5.918 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(C(C)C)cc2)cc1 85875626 BNIFIOCMZQXQBN-FQEVSTJZSA-N 456.494 5.739 0 40 JKAB biogenic CC(=O)Nc1ccc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)cc1 96504074 BTJNBULSENHTKJ-LOCFWAOFSA-N 475.570 5.746 0 40 JKAB CCN(C(=O)CSC1=N/C(=C/c2ccc(OC)cc2)C(=O)N1c1cccc(OC)c1)C1=CCCC1 96862991 WOFZZUHROLGJSV-LFVJCYFKSA-N 491.613 5.097 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 101075243 QUZFCEYKBMIPLK-VSKRKVRLSA-N 487.770 6.006 0 40 JKAB COc1ccc([C@H]2c3c(ncn(Cc4ccccc4)c3=N)Oc3ccc4ccccc4c32)cc1OC 101129911 WOTMKIHKBBMCBV-AREMUKBSSA-N 475.548 5.867 0 40 JKAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@H]1C=C[C@@H]3[C@]34C=C[C@]13c1c(ccc3ccccc13)CC4)C2 104293908 AMTKVMCNGZUYCT-KHCWDHSGSA-N 491.635 5.458 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)N[C@H](C)c5ccc(F)cc5)C4)nc23)cc1 106002019 YOTSNBJZKCNDCP-YLJYHZDGSA-N 490.604 5.193 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1Cc1ccc(F)cc1 106691265 VEUFDMSFRMYNSA-NTFVMDSBSA-N 492.575 7.218 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OCC(C)C 106733805 WLBFYMVYAYFYPR-FBHDLOMBSA-N 463.958 6.149 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCc1ccccc1Cl 107027813 OEAOWCRQQQTQBX-UHFFFAOYSA-N 485.180 7.095 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1sc2cc(Cl)ccc2c1Cl 107641719 BWSMNEZYBIMVTQ-UHFFFAOYSA-N 498.888 6.979 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@]5(C)[C@H](C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C5(Cl)Cl 118936425 DZLHDHZKWZQHFB-VJOYLWRDSA-N 495.619 9.097 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 210201036 PYPXOENUBXZJGX-FYJGNVAPSA-N 456.350 6.813 0 40 JKAB O=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)Nc1ccc(Oc2ccccc2)cc1 215738152 WZPHAMSIGYPHSV-HKOYGPOVSA-N 469.928 6.188 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 222543237 GSMUXESZYVDBOU-XMMPIXPASA-N 485.024 5.098 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3n2)cc1 222629932 MHZZTSDVPGJSNP-UHFFFAOYSA-N 456.851 6.835 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222672060 IFRSUGPTEJQMRJ-NDEPHWFRSA-N 491.075 5.912 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 222984156 YGJPETDGCVUPQE-CYBMUJFWSA-N 490.258 6.175 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 223084451 POUTXRLGRMMWLJ-AREMUKBSSA-N 460.643 5.004 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)ccc1Cl 223111421 BFILXPZZUIZEAS-ZEQRLZLVSA-N 451.039 6.139 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)ccc1C 223410486 PZVJULYHGCUERG-NAKRPHOHSA-N 486.656 5.545 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)S(=O)(=O)c1ccccc1 223473887 JFPABLOHOCQZNS-UHFFFAOYSA-N 484.577 5.982 0 40 JKAB C[C@@H](CNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 223500122 GWWOKKYJOLJEKD-KRWDZBQOSA-N 477.413 5.109 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 223550854 YMAXPDICGJCWSQ-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223663683 QZDITBJASUTKFB-MUUNZHRXSA-N 486.656 5.939 0 40 JKAB CCC1(CC)C[C@H](NC(=O)COc2ccc(C(C)(C)C)cc2Br)c2ccccc2O1 223732207 MIDYETRXGVPEGG-FQEVSTJZSA-N 474.439 6.324 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c2ccccc2O1 223838760 ARJMLUBFJWORCC-QHCPKHFHSA-N 464.587 5.300 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(N2CCCc3ccccc32)nc1 223916878 WUKLBIUUZQRWCK-UHFFFAOYSA-N 475.017 6.566 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c5c(cccc35)CC4)ccc2C)cc1 223945089 ZKARPBLTMOTHBK-UHFFFAOYSA-N 456.567 5.608 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1C 224064502 BMRPQPQVYAQZCW-MHZLTWQESA-N 472.629 5.157 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccccc1Cl 224140736 JZHBAFZKFSVZLV-JXMROGBWSA-N 477.004 5.399 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1c1ccccc1 224182585 YLFPWBFSGZDIQS-DHIUTWEWSA-N 466.393 6.826 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224245470 PMHNVMBRMQXWKW-NDEPHWFRSA-N 486.656 5.545 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1C 224283908 HNCVZOVYQPYRTJ-IZZNHLLZSA-N 474.029 7.097 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 224407168 RJQRIKVUANEJSY-PKTZIBPZSA-N 482.506 6.207 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccc(Cl)cc1 224500456 PPZLRHYTGKZDGT-UHFFFAOYSA-N 484.301 7.242 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 224674028 NBEDHEHGAUHZND-QGZVFWFLSA-N 463.018 5.188 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cc(C)n(C(C)C)c3C)cc2)cc1 224701652 ZOGVSBJHYXSJSV-VMPREFPWSA-N 496.680 7.359 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COCc1ccccc1 224752543 GIQRZVJFQDSSGS-UHFFFAOYSA-N 487.983 7.500 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1CN(C)S(=O)(=O)c1ccccc1 224769273 ADCMVVAXZQQTPL-UHFFFAOYSA-N 479.385 5.075 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224778253 DFINNUFRRRHSAX-NRFANRHFSA-N 471.041 5.674 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)NC[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)cc1Cl 224780030 DJMMJHWKBIOQNB-LJQANCHMSA-N 471.022 5.148 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 224869842 WUXTZJMDRANVGM-QFIPXVFZSA-N 479.448 5.569 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1 224876064 BOOMJMPIDSMIJL-XZOQPEGZSA-N 453.011 5.924 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 224929954 CIQSRXBTURXCIV-INIZCTEOSA-N 465.396 5.541 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1Cl 224947119 GOIIDZGKUHGIJU-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB COc1ccc(CN(C(=O)CCSc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224956678 ULSRVHXRDKFKBO-FQEVSTJZSA-N 454.636 5.044 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224959207 XOPIBHRUUUOUEJ-LJAQVGFWSA-N 486.631 5.684 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 225088742 GMBAGNZUAATEKD-RUZDIDTESA-N 483.439 5.701 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225121512 LWMAKMMUIQXEBO-RPWUZVMVSA-N 456.630 5.849 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 225331958 BBPVOTINSAEPDP-NRFANRHFSA-N 493.431 5.031 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)N[C@H](C)CC)cc1 225335996 KVZYCVXHYTWQKV-SJORKVTESA-N 465.421 5.267 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1 225375787 RHOHHUZKNGYFML-URLMMPGGSA-N 494.664 6.679 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1Cc1ccccc1 225503119 QALGVBIMIBAPKT-IZLXSDGUSA-N 495.652 5.159 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 225507894 XSLMNTYAFYRMGV-VWLOTQADSA-N 497.010 5.414 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(CC)c1C 225547042 JGRROJAWAKZJCM-FTJBHMTQSA-N 475.662 5.084 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)N[C@@H](C)CC)cc1 225691030 CSWQSGMXVWLOKK-MHECFPHRSA-N 477.476 6.211 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 225696975 CAXCCEYHFHHRMC-HTAPYJJXSA-N 481.489 5.949 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c(C)n1C 225702989 AHBOGRGQUPIXBT-KAYWLYCHSA-N 483.641 5.191 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 225745437 NBKKEYJNWBWWTK-AOMKIAJQSA-N 483.867 6.302 0 40 JKAB Cc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981350 XIVBMDRRRQIVSQ-UHFFFAOYSA-N 492.092 5.800 0 40 JKAB O=C(c1cccc(Cn2cncn2)c1)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257202857 ANRXDDZAFFGDKF-QFIPXVFZSA-N 480.494 5.103 0 40 JKAB COc1ccccc1-c1cccc(CN2C[C@@H](c3ccc(F)cc3)[C@@]3(CCCCC(=O)N3)C2)c1 257221612 DPVPGSORUWPAPI-LITSAYRRSA-N 458.577 5.530 0 40 JKAB CC(C(=O)N1CCOC[C@H](Cc2ccc3cnccc3c2)C1)(c1ccccc1)c1ccccc1 257236198 HBDUVTZOCJCIKJ-XMMPIXPASA-N 450.582 5.259 0 40 JKAB CCc1ccc(OCC(=O)O)c(-c2cc(-c3cccc(F)c3)n(Cc3ccccc3OC)n2)c1 257244355 IKYMHCJBZAALRI-UHFFFAOYSA-N 460.505 5.439 0 40 JKAB O=C(c1ccc(OCCN2CCCC2)cc1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257246861 IWDPLUKIIYHOIV-VWLOTQADSA-N 477.008 5.249 0 40 JKAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc(-c5cccc(F)c5)no4)C3)o2)cc1 257290850 QEPJRPVRLOAMEB-LJQANCHMSA-N 461.493 5.088 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3cccc(Cl)c3)C2)ccc1Cl 257336173 YNLZLHUWWAZCRD-SANMLTNESA-N 491.459 5.212 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1 408547750 MHIZCXLWPJQGQP-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1)S(C)(=O)=O 408580286 NWXPEAQDUIRXJX-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB CN(c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 408604834 IOQOFVZFTKFLHY-UHFFFAOYSA-N 492.984 6.210 0 40 JKAB CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)CC1=O 408639314 FQCBCOVCBZFDGL-XMMPIXPASA-N 484.640 7.027 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)Nc1cccc2ccccc12 408643673 BIJFNKCLZOMQKJ-UHFFFAOYSA-N 450.469 5.990 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1 408665526 MIJWAXIBLIISNJ-WSUBETFTSA-N 465.590 5.717 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3ccc(Br)cc3)n2)cc1 408693763 DDGZUYLIVWLPGC-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(Br)cc2)C1=O 408806897 CCKHNZOGBBEHIW-CABAHIPWSA-N 456.429 6.503 0 40 JKAB S=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CC[C@H](c2ccccc2)C1 408977452 DLWQUUVLMPBKJU-IBGZPJMESA-N 498.702 7.273 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 409012319 QLMISLLICDPIFQ-LPYMAVHISA-N 480.923 5.550 0 40 JKAB CCOc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1 409025792 WSUDUNVIXHMCMH-UHFFFAOYSA-N 488.675 5.009 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1CCCc1ccccc1 409128862 JDSMQXQEHDQNAR-HMMYKYKNSA-N 455.988 6.753 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4cccc(SC)c4)C3=O)c[nH]c12 409163527 STSQTMLBJJMEMS-GRSHGNNSSA-N 451.573 5.127 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C1=O 409169836 RFDZTQGQKQFILW-VCHYOVAHSA-N 498.923 5.045 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409179887 PENZXXZHXACJLK-HNJSHPOXSA-N 489.084 7.159 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2)cc1 409221294 OBXQJOUXTVAVEW-HMAPJEAMSA-N 478.570 5.960 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C(=O)N1Cc1ccccc1 409230935 HBCMMZBOYCESAB-CIAFOILYSA-N 471.315 5.804 0 40 JKAB Cc1cccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c1 409234376 VZUKSFOECKBPPS-HYARGMPZSA-N 477.358 5.429 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Br)c(OCC)cc1OCC 409370430 QRACWMIVCWLPHG-GOSISDBHSA-N 467.385 5.014 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2)c(Cl)c1)c1ccccc1 409375379 JWUBAGFFEWWYLS-OAHLLOKOSA-N 479.385 5.050 0 40 JKAB CCCN1CCCCN(C(=O)CCC2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562448 URPQNKMTSDQAIJ-RSXGOPAZSA-N 454.655 5.822 0 40 JKAB O=C(c1ccccc1Nc1ccccc1)N1CCC[C@@]2(CC1)CN(c1ccc(F)cc1)C(=O)O2 1848355698 HWXMGWPUIKPIHQ-HHHXNRCGSA-N 459.521 5.591 0 40 JKAB C[C@H](CCC(=O)Nc1ccccc1)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 1889041888 PDSXWZASFPIWEW-CZUZGAHYSA-N 483.693 5.003 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)Nc1cccc(Cl)c1 641134 GONQPWZHTOIEOZ-UHFFFAOYSA-N 468.003 5.320 0 40 JKAB O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1cccc(I)c1 675460 PVVBVXAODQXQNR-UHFFFAOYSA-N 454.267 5.276 0 40 JKAB Cc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc(Br)c2)C(Cl)(Cl)Cl)cc1 820651 HLNUBKQOTRXKJQ-OAHLLOKOSA-N 495.657 5.170 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)Nc1ccc(Br)cc1 849498 ZBDVURZDIWQXBA-JTQLQIEISA-N 483.185 5.381 0 40 JKAB O=C(CSc1nnc(CNc2ccc(F)cc2)o1)N1c2ccccc2Sc2ccccc21 862169 FUXUOVRQJISKLH-UHFFFAOYSA-N 464.547 5.742 0 40 JKAB aggregator COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)Nc2ccc(C)cc2C)cc1 884391 BCVYHTUTDZPFNV-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c(OC)c1 888206 XMUQCAMDLBYXHQ-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB COc1cc2cc(CN(Cc3ccccc3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1OC 895033 XBKBWMHNZMVJNI-UHFFFAOYSA-N 494.016 5.598 0 40 JKAB CCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccc(Cl)cc32)cc1 990101 SDWAYLFNNQQRIK-GDLZYMKVSA-N 469.968 6.063 0 40 JKAB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)o1 1146894 GVBCTNICICTMRM-NDENLUEZSA-N 452.513 5.578 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccc3ccccc3c2)c2ccc(Br)cc21)c1ccccc1 1320515 JIVXVFHQDXOYSN-HHHXNRCGSA-N 486.365 5.610 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1 1333541 DLSUVVKEQQKNMR-QHCPKHFHSA-N 452.576 5.182 0 40 JKAB CC(C)N(C(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)C[C@H](C)CC4)C(C)C 1339682 VKIYPARZXWSBLC-CQSZACIVSA-N 457.669 5.079 0 40 JKAB COc1ccc(Cl)cc1N(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccs1 1380075 MEKXIDJRFXQRBQ-NRFANRHFSA-N 458.967 5.450 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Oc1ccc(Cl)c2ccccc12 1393965 BDFCZICDKMTAGF-UHFFFAOYSA-N 451.931 5.294 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](Cc3ccccc3)N1C(SCc1cccc(C)c1)=N2 1394581 UMFCXVBUNAHMCR-JOCHJYFZSA-N 471.582 5.147 0 40 JKAB Cc1cc(Oc2coc3cc(OC(=O)c4ccccc4Cl)ccc3c2=O)cc(C)c1Cl 1775172 YQVHIGHPEPILFP-UHFFFAOYSA-N 455.293 6.728 0 40 JKAB C[C@@H]1CCc2c(sc3ncnc(S[C@H](C)C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c23)C1 1789788 LFWOXIXFYCMEEO-GHMZBOCLSA-N 485.984 6.608 0 40 JKAB CCC(C)(C)c1ccc(OC[C@H](O)CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c(C(C)(C)CC)c1 1838881 ITCUJNFERKWPKY-CQOQZXRMSA-N 480.693 5.083 0 40 JKAB CC(C)c1ccccc1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 1954034 LHXHSFLHBHGHAQ-UHFFFAOYSA-N 465.981 5.626 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(C)c3cc2c1C 2093666 UCMQDWPVOVPRRO-UHFFFAOYSA-N 477.866 6.708 0 40 JKAB biogenic Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)cc1C 2325012 AISAWINXZMFEDM-UHFFFAOYSA-N 482.993 5.499 0 40 JKAB COc1ccc(-n2c(SCCC(C)C)nc3sc4c(c3c2=O)CCc2ccccc2-4)cc1 2326437 LNQHPJIRTDDRLE-UHFFFAOYSA-N 462.640 6.360 0 40 JKAB Cc1ccc(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(C(C)(C)C)c1 2337859 HGOWBFIROXSIET-UHFFFAOYSA-N 491.031 6.418 0 40 JKAB Nc1nc(SCc2ccccc2)nc2sc3c(c12)C[C@@H](c1ccccc1)S[C@@H]3c1ccccc1 2344394 JCKLFDXTNVVNHT-LADGPHEKSA-N 497.714 7.686 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)s1 2426735 BPSLYYUJUQXTLW-KRWDZBQOSA-N 458.326 5.264 0 40 JKAB CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C(C)(C)C)C3 2479615 SNQRYDJWYDFFPQ-KRWDZBQOSA-N 483.703 5.559 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2CCC[C@@H](C)C2)nnc1-c1ccc(C(C)(C)C)cc1 2645094 CLKHNEVFNUVNOO-LJQANCHMSA-N 462.663 5.891 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)CSc2cccc3cccc(Cl)c23)sc(C)c1C 2650859 JRUPICKTBDXYIH-UHFFFAOYSA-N 492.018 5.622 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCCCC2)c2ccccc23)cc1 2691186 NGTIUUFJOPVKKL-UHFFFAOYSA-N 463.607 5.368 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc(F)cc2)c1 2713456 CNTROFYXSZFJFX-UHFFFAOYSA-N 487.556 5.678 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2F)c1 2715921 WUGNHRHYDFREEC-UHFFFAOYSA-N 473.529 5.619 0 40 JKAB CC(C)Oc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccc(F)cc2)cc1 2724628 XVWFPDRQFCNZJA-DEOSSOPVSA-N 452.913 5.450 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 2740609 TURYSFVXJYMFDV-UHFFFAOYSA-N 451.751 6.878 0 40 JKAB CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)NC2CCCCC2)c1C 2762165 SJWYCKGHQOPNPB-UHFFFAOYSA-N 462.999 5.130 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2769076 SMOVFKXUPUYZHX-UHFFFAOYSA-N 454.480 5.853 0 40 JKAB O=C(CCCCCCC(=O)Nc1ccccc1Br)Nc1ccccc1Br 3084255 MMBZTIJLTAGEBB-UHFFFAOYSA-N 482.216 6.129 0 40 JKAB Clc1cccc(Nc2nc3nonc3nc2Nc2ccccc2I)c1Cl 3114170 WILIDOIZUZNNAH-UHFFFAOYSA-N 499.099 5.411 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(SC(F)F)cc1)NCc1ccccc1 3240838 PNEHAZJIYZDZJX-UHFFFAOYSA-N 483.565 5.109 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccccc2C(C)C)cc1 3270872 FDJGIGLFXOWJOW-UHFFFAOYSA-N 486.641 6.414 0 40 JKAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCc1csc(-c2ccccc2)n1 3271565 YPRRIRLWIJSSNL-MRXNPFEDSA-N 470.595 5.619 0 40 JKAB CC(C)c1ccccc1-n1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cccnc1 3352080 XUQFYPOBHRFGBF-UHFFFAOYSA-N 455.414 7.052 0 40 JKAB O=S(=O)(c1ccccc1F)N(Cc1nnc(-c2ccc(Cl)cc2)o1)Cc1ccccc1Cl 3353786 OTGRECUMRZLODK-UHFFFAOYSA-N 492.359 5.574 0 40 JKAB CSc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCc5ccccc54)c3)cc2s1 3375531 ABVRUTVFJKECGH-UHFFFAOYSA-N 495.651 5.412 0 40 JKAB Cc1ccc(-c2csc(NC(=O)[C@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)n2)c(C)c1 3417062 TVPVETGWWWYGSL-HNNXBMFYSA-N 484.672 5.602 0 40 JKAB CC(=O)Oc1cc2c(cc1Cl)[C@@H](c1ccccc1Cl)C[C@]1(CC(C)(C)NC(=S)N1)O2 3671905 WYOINXSZSIWJFB-IVZQSRNASA-N 465.402 5.176 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1 5944791 HHDVXLWBPAIAEU-UHFFFAOYSA-N 461.612 6.222 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)c1 6481195 ALBYJKGVQDWZGF-UHFFFAOYSA-N 465.347 6.689 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OCCC(C)C)c2)sc1C 8606309 HHADOVRHLGBLNX-QHCPKHFHSA-N 474.582 6.041 0 40 JKAB CSc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(C)c(F)c3)oc3ccccc23)n1 8612044 BTEHHWMSSMXDLP-UHFFFAOYSA-N 455.898 5.529 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)cc(C)c4c(=O)c3[C@@H]2c2ccc(F)cc2)cc1OC 8612863 OUSMXKNPIGOIMX-SANMLTNESA-N 487.527 5.354 0 40 JKAB CCCCN(CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(OC)ccc(OC)c12 8628696 KPOILTSCJDYLEH-HSZRJFAPSA-N 471.041 6.508 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)nc2ccccc21 8752826 ZLRLCFAAAFUPBS-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB O=[S@](Cc1cc(Sc2ccc(Cl)cc2)nc(-c2ccccc2)n1)c1ccc(Cl)cc1 8762859 JGGMVZQYZFBTSD-PMERELPUSA-N 471.434 6.909 0 40 JKAB CN1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2Cl)CC1 8832643 OHUJXOPTKVLOGL-UHFFFAOYSA-N 464.780 5.911 0 40 JKAB CCOC(=O)C1=C(C)Nc2c(cnn2-c2ncc(C(F)(F)F)cc2Cl)[C@@H]1c1ccc(Cl)cc1 8873382 PVQPKXVPOHVFHI-SFHVURJKSA-N 497.304 5.987 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc(Br)o2)cc1 8924229 YPMYFKGHYVFNMH-UHFFFAOYSA-N 455.377 6.021 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc(NC(C)=O)cc2)cc1 9052815 IHOFZRJPYGPDRK-INIZCTEOSA-N 463.559 5.025 0 40 JKAB Cc1ccc(C2=CSC3=NC4=C(CN(C)C/C4=C\c4ccc(F)cc4)[C@H](c4ccc(F)cc4)N23)cc1 9076026 CVXLMFCXTSELCS-ZYTZQALASA-N 497.614 7.014 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(c2=O)[C@H]2CCCC[C@@H]2S3)c1 9231992 XOCWQKOBSXVQFN-PMACEKPBSA-N 481.618 5.543 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(Cl)c2)cc1 9238158 WLWUNLVDEWWXIM-NHCUHLMSSA-N 461.978 5.305 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1 9238201 YMZVQBCBNCBXCI-XZOQPEGZSA-N 455.587 5.268 0 40 JKAB CC(=O)Nc1ccc2c(CSc3nnc(-c4ccoc4C)n3-c3ccccc3)cc(=O)oc2c1 9284569 JKJXKBSCNWHUDI-UHFFFAOYSA-N 472.526 5.193 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccccc1Br 9308996 JDWAAJUWRFLVJJ-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB CCn1c(Sc2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)nnc1-c1ccccc1 9310573 BVXNYUHRXLDNIC-UHFFFAOYSA-N 458.974 6.278 0 40 JKAB CCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(Cl)cc3Cl)c2c1 9445962 RDCNLHPETNSQPQ-UHFFFAOYSA-N 455.772 7.677 0 40 JKAB CCn1c(SCc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)nc2ccccc21 9492540 IFZKDFWREFMWKX-UHFFFAOYSA-N 494.212 5.110 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3C[C@@H]3CCCO3)cs2)cc1 9507168 UKSVDHZOLQFJEH-FQEVSTJZSA-N 479.627 5.390 0 40 JKAB COc1ccc(C(=O)N[C@@H](CCSC)C(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)cc1 9671500 DCCZYMLPWONXAQ-QFIPXVFZSA-N 487.021 5.119 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)OCC(=O)Nc3c(F)cccc3F)cc12 9715972 UBMVFPYIJWBFBP-UHFFFAOYSA-N 461.877 5.123 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc(NC(C)=O)cc2F)n1C1CCCCC1 9813401 VPCAVJUQBWIACX-UHFFFAOYSA-N 482.581 5.531 0 40 JKAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(C)c(Cl)c1 9855922 JUTAMRPCDKBGMF-UHFFFAOYSA-N 476.935 5.535 0 40 JKAB CCCCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 10128761 AHFMVSCNNZDUNM-XMMPIXPASA-N 471.022 5.211 0 40 JKAB COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)c3ccc(Br)s3)nc12 10187670 DWTHGSAGWLVWHD-UHFFFAOYSA-N 490.404 5.380 0 40 JKAB O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)Nc1ccccc1C(=O)NC1CCCC1 10237035 NHTCPVQBZLRXNA-UHFFFAOYSA-N 462.550 5.056 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692458 CXTSYVATCRHMTJ-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)N(C)c3ccc(F)cc3)[nH]2)cc1 12252236 RCWCBBVAZQSKHV-UHFFFAOYSA-N 495.601 5.112 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2 12485658 HAEKPSDTNSBACQ-UHFFFAOYSA-N 468.626 6.293 0 40 JKAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)N(C)Cc3nc4ccccc4n3C(F)F)sc2n1 12540879 COHVYEPMAFJNHH-UHFFFAOYSA-N 465.529 5.721 0 40 JKAB CN(C)S(=O)(=O)c1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1 12566671 UMAGICWPSQJZND-UHFFFAOYSA-N 457.382 6.126 0 40 JKAB Cc1ccc([C@H](C(=O)NCc2cccs2)N(C(=O)c2cccs2)c2cc(C)cc(C)c2)cc1 12635756 JAXFUSFUNJNWNX-RUZDIDTESA-N 474.651 6.439 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)NC1CCCCCC1 12636108 INQLAQRPEIUYAV-UHFFFAOYSA-N 475.536 5.336 0 40 JKAB O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1cccnc1Sc1ccccc1 12638579 QLMOCTDCYFWVAK-UHFFFAOYSA-N 468.578 5.619 0 40 JKAB COc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)ccc1OC(F)F 12639163 BXAOYUWYHNLDOP-ZRDIBKRKSA-N 469.484 5.203 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)nnc2-c2ccccc2Cl)cc1 12651706 QFADGKLLKILVID-STSQHVNTSA-N 499.080 6.019 0 40 JKAB CCCn1c(CN(C)[C@H](c2ccccc2)c2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 12767208 OMTOYRNYHNATSX-HHHXNRCGSA-N 494.636 5.057 0 40 JKAB CCOc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3C)CC2)ccc1OCc1ccccc1 12844764 QMGQSTLZTJTJNQ-JQIJEIRASA-N 470.613 5.330 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccncc3)n(-c3cccc(Cl)c3C)c2=S)cc1OC 13071433 UBFQGIINGSADJA-UHFFFAOYSA-N 496.036 5.534 0 40 JKAB CC(C)c1ccc(-c2nn(-c3ccccc3)cc2C(=O)Oc2ccc(-c3nnco3)cc2)cc1 13095162 OSGCAVPCAOTAFH-UHFFFAOYSA-N 450.498 5.932 0 40 JKAB COc1cc(Nc2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)cc(OC)c1OC 13098039 DYZYSYBUMBYMQS-UHFFFAOYSA-N 470.554 6.190 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2ccc(NC(C)=O)cc2)sc2c1CC[C@H](C)C2 13130345 SKUMUVDHQVNKEV-UONOGXRCSA-N 460.621 5.127 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)c3ccccc3n2)cc1 13148789 CKXWWMUPWVFFKA-UHFFFAOYSA-N 469.997 7.163 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495130 DOMLSMSMSPSXIV-RUZDIDTESA-N 488.636 5.130 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13497617 KKJNDJNQASRMEL-RUZDIDTESA-N 466.603 5.424 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(OC)c2)c1 13497978 LARXFBADMYNZDP-SANMLTNESA-N 478.614 5.141 0 40 JKAB Cc1cc2cc(CN(C3CCCC3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2cc1C 13498970 IWENFZMNWVGMLD-MUUNZHRXSA-N 498.675 5.516 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(CCc1ccccc1)C(=O)c1ccccn1 13502115 POKPXCXNWCKMQB-AREMUKBSSA-N 459.565 5.096 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OCC(=O)Nc4ccccc4N4CCCCC4)ccc3c2=O)cc1 13728079 JYRMZOANJUWPAK-UHFFFAOYSA-N 498.579 5.785 0 40 JKAB biogenic Cc1ccc(-c2nc(-c3cccc(I)c3)[nH]c2-c2ccccc2)cc1C 13801655 KCPFYGXAVGVAIW-UHFFFAOYSA-N 450.323 6.632 0 40 JKAB Clc1ccc(-c2nc(-c3cccc(I)c3)[nH]c2-c2ccc(Cl)cc2)cc1 13810270 HXYVVNOAKUFMEC-UHFFFAOYSA-N 491.159 7.322 0 40 JKAB CCCCOCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(F)cc2)[nH]c2ccccc12 13942458 PSLNZQWNLPBLKW-MUUNZHRXSA-N 456.561 6.726 0 40 JKAB CC(=O)NC(=O)c1cc2cc(Br)ccc2o/c1=N\c1ccc(Cl)c(Cl)c1 13943477 GRNWDOBAQUACCU-NKFKGCMQSA-N 454.107 5.011 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccc(C)cc1 14082245 LAHJRQIHVLRSLC-UHFFFAOYSA-N 470.023 5.781 0 40 JKAB Cc1cc(C)c(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 14135408 MZHFEAFOESNNTP-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1)c1nnc(-c2ccccc2)o1 14241416 XPXSXGWWSBBQKA-OAHLLOKOSA-N 466.994 6.458 0 40 JKAB Cc1cc(C)c2nc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)sc2c1 14270841 PPRGAUSCAVPJNT-CSKARUKUSA-N 468.003 6.353 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc(NC(=O)COc2ccc(Cl)cc2Br)cc1 14552554 SCTNILVKYRDGJE-UHFFFAOYSA-N 473.754 5.681 0 40 JKAB O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 14849233 RKWUGHQOWKTFGO-SFHVURJKSA-N 481.474 5.487 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 16284530 AQQJBKVARVLLJW-UHFFFAOYSA-N 493.636 6.306 0 40 JKAB Cc1cc2oc(=O)cc(C)c2cc1OC[C@H](CN1CCCCC1)OC(=O)Nc1cccc(Cl)c1 16284585 BLMRSHFKJJHNNK-NRFANRHFSA-N 484.980 5.545 0 40 JKAB Cc1ccc(Cc2c(O)nc(SCC(=O)c3ccccc3)n(-c3ccccc3C)c2=O)cc1 16292513 UARJWMLDOLGKTP-UHFFFAOYSA-N 456.567 5.121 0 40 JKAB O=C(NCc1ccccc1Cl)NC[C@H]1CCC[C@H](CNC(=O)NCc2ccccc2Cl)C1 16449591 RGVUGXYPCUPQHI-ROUUACIJSA-N 477.436 5.098 0 40 JKAB Cn1c(SCC(=O)Nc2cccc(Br)c2)nc2c(-c3ccccc3)csc2c1=O 16845022 OFGSDWZAKMPJQX-UHFFFAOYSA-N 486.416 5.155 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(OC(C)C)cc3)c2-c2nc3ccccc3s2)C1 17113560 XYTCYHGNVMIQMA-UHFFFAOYSA-N 491.638 5.969 0 40 JKAB Cc1nc2cc(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)ccc2n1-c1ccccc1 18078880 PAWRHMGGMVAKBV-UHFFFAOYSA-N 499.924 5.364 0 40 JKAB CCCCCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@H]3C2=O)cc1 18173470 NJTHHGPXTZRHLG-ASMAQNQTSA-N 495.575 5.281 0 40 JKAB CCCOc1ccc([C@H]2[C@@H](C(=O)OCC)C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)cc1 19820650 BYKAKBIGWDLDLN-SXOMAYOGSA-N 497.595 5.183 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2cccc(C(F)(F)F)c2)cc1 19931801 XEPXRIQWUOSIBZ-UHFFFAOYSA-N 468.541 5.000 0 40 JKAB COC(=O)[C@H](N[C@H]1C2=C(CCCC2)C(=O)N1[C@@H]1CCCc2ccccc21)c1ccc2ccccc2c1 20130575 VBDOJSQMXKSDKV-MPFGFTFXSA-N 480.608 5.760 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C(C)C)cc2)c1 20459345 CMRYTNDNFVPILJ-IBGZPJMESA-N 452.576 5.325 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3n2)cc1 20610055 UASSDUKSFUAONF-UHFFFAOYSA-N 489.329 5.704 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)cc4C)sc3c2)c1 20895030 GBFSIVNWXKGSNV-UHFFFAOYSA-N 461.612 6.205 0 40 JKAB Cc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n(C[C@H]2CCCO2)c1C 21567904 AVIYZSLZCOCMOV-GOSISDBHSA-N 451.617 5.601 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(O[C@@H](C)CC)c2)CC1 21578182 VQSAELBIGYAZHL-SFHVURJKSA-N 458.002 5.218 0 40 JKAB COc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccc(Cl)cc1 22073698 JWVIBJMSIUEPFU-UHFFFAOYSA-N 490.869 6.604 0 40 JKAB Cc1ccc(N2CCC[C@@H](C(=O)N(Cc3nc(-c4ccc(Cl)cc4)no3)C(C)C)C2)cc1 22255900 DJQXKZFEJGNTRR-HXUWFJFHSA-N 452.986 5.352 0 40 JKAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 22273869 XUWXUJXDWOTGQP-UHFFFAOYSA-N 484.621 5.419 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)cc1 22324918 CSHGRBNNSULTGD-HOTGVXAUSA-N 454.596 5.057 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 22524609 KTIXJOWJFZPRMC-HSZRJFAPSA-N 489.062 6.267 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4ccc([C@H](C)CC)cc4)cc3n2)cc1 22749348 SDRLCVZSOUVTPN-LJQANCHMSA-N 491.035 6.948 0 40 JKAB CCc1cccc2sc(N(C[C@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)nc12 22889363 UCRPGSHSLOLQNW-XMMPIXPASA-N 470.638 6.593 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(-c2ccco2)nc2ccccc12 24772929 OHAUNDOKXOJXQS-UHFFFAOYSA-N 467.447 5.614 0 40 JKAB Fc1cccc(Nc2nnc(SCc3nnc(-c4ccccc4Br)o3)s2)c1 24888878 RCVYKNMDHBWBSH-UHFFFAOYSA-N 464.345 5.526 0 40 JKAB CCCN(CCC)P(=O)(C(Cl)=C(N1CCCCC1)N1CCCCC1)N(CCC)CCC 25501442 QCGBPMKDJFOLQF-UHFFFAOYSA-N 475.102 6.761 0 40 JKAB CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 27023514 BIZZIAFLKJCBQR-LJQANCHMSA-N 465.358 5.467 0 40 JKAB CCc1ccc(-c2c3c4n(c(-c5ccc(OC)cc5)cn4c2C(=O)NC2CCCCC2)CCCC3)cc1 27299682 CNALVFGXBBXXCV-UHFFFAOYSA-N 495.667 7.045 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)sc2c1 28292459 RITLOHOCESEPEH-OAQYLSRUSA-N 471.066 5.964 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 30941360 KZLBLZFSKFJHEG-LJQANCHMSA-N 455.385 6.636 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2cc(C)cc(C)c2)CC1=O 31903492 XYFQCQRYUIQQBM-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)COc3ccc(Cl)cc3Cl)sc2c1 32119206 YCAUIFUKQVQUCG-UHFFFAOYSA-N 468.431 5.838 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1 32931791 OTXZXULYYVSAHV-XMMPIXPASA-N 485.927 5.043 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C2/C(=O)N(c3ccccc3C)C(=O)c3ccccc32)cs1 33039493 DLZCUBUPLSJGHH-LFVJCYFKSA-N 479.561 5.864 0 40 JKAB O=C(Nc1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 33624599 SYTSLDOWKAHUMQ-UHFFFAOYSA-N 450.380 5.388 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC1=NS(=O)(=O)c2ccccc21 33746096 SOYSEQSSSUWEJV-UHFFFAOYSA-N 488.590 5.820 0 40 JKAB C[C@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)OCC(=O)N3C[C@H](C)O[C@H](C)C3)c2C1 35087313 IUNYWLBEPKSFKE-POFOOHGCSA-N 484.596 5.150 0 40 JKAB Cc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)n2)cc1 35671864 OXYRAFCABKPUCF-UHFFFAOYSA-N 459.571 5.280 0 40 JKAB Oc1cc(OCCN2CCN(c3ccccc3)CC2)ccc1-c1n[nH]cc1-c1ccc(Cl)cc1 39354653 ZJWCWRFCJWPXJY-UHFFFAOYSA-N 474.992 5.304 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Nc3cccc(C(=O)Nc4nnc(-c5ccccc5)o4)c3)sc2c1 39766180 MHFIFRPIWPNHFJ-UHFFFAOYSA-N 488.956 6.418 0 40 JKAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC(C)C)cc5)no4)ccn3n2)cc1 44166445 RGUQQJNIPIQPCU-UHFFFAOYSA-N 499.571 5.227 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c(C)c1 44839638 MAFKNOSSCANQAC-OAQYLSRUSA-N 450.604 5.521 0 40 JKAB Cc1ccc([C@H](NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c2ccccc2)cc1 44900350 FORVETZPFZVLIK-AREMUKBSSA-N 456.567 5.315 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 44900581 HRHXOHNJOIWZPO-OZXSUGGESA-N 465.018 5.995 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3cccc(OC(C)C)c3)c2)cc1 44946921 KTLMMECWTCYLLU-UHFFFAOYSA-N 472.994 5.166 0 40 JKAB Cc1cc(Br)c2oc(-c3cc(Br)c(C)c(Br)c3)nc2c1 57331888 WGIDRKVOCNJAJZ-UHFFFAOYSA-N 459.963 6.399 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)o2)c1C 59176217 RRCNGAMEUGYWCQ-UHFFFAOYSA-N 484.322 5.037 0 40 JKAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 59960775 ZVVKOJPJOWVEPA-HXUWFJFHSA-N 451.035 5.754 0 40 JKAB Cc1cc(C)n(CC(=O)Nc2ccc(C(C)C)cc2)c(=O)c1-c1nc(-c2cccc(Cl)c2)no1 64971926 CRHQKRUDXTURSZ-UHFFFAOYSA-N 476.964 5.598 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cc(F)ccc3F)nc3ccsc3c2=O)c1C 67217227 HSHZXIKWHNZCQP-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1 67291042 GDWONQKTVZBMOJ-UHFFFAOYSA-N 487.581 5.028 0 40 JKAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1c3ccccc3Sc3ccc(Cl)cc31)C=C2 96232294 AYNKXSZDOIOYMF-UHFFFAOYSA-N 492.984 5.542 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 100429590 DMDHLKQBLSCHHE-RCRUUEGKSA-N 490.559 7.152 0 40 JKAB C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 103115593 UXWDHXJPWLTRDR-CTPXJJRTSA-N 458.558 5.556 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)c1 109015836 FZSBFQXKDWESSJ-UHFFFAOYSA-N 467.620 5.166 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222782824 NURPLFWQVFFUOO-HHHXNRCGSA-N 460.593 5.089 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 222812207 IVNJAFBLDRHADA-SFHVURJKSA-N 459.030 5.348 0 40 JKAB CC[C@H](NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccc2c(c1)CCCC2 223017417 BHLDIFYPVICYBZ-SANMLTNESA-N 450.047 7.392 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCc1ccc(OC)cc1 223127825 XFLDLMXOOCPMIV-MHZLTWQESA-N 493.047 5.448 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(F)cccc1Cl 223256555 WDZPHGLXTVAGOD-HUUCEWRRSA-N 483.809 5.116 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 223315035 YMNUXOLWYJNHAO-SFHVURJKSA-N 465.421 5.486 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 223326592 ARHKXZYOTFDELR-MRXNPFEDSA-N 485.452 5.699 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 223361718 KMVBKGFRMMGPDC-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 223367581 YJORCDZXHALQSN-INIZCTEOSA-N 485.452 5.699 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 223368267 YYQGZDWIMVAHBB-KRWDZBQOSA-N 495.447 5.277 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)cc1 223430325 HAFLYLIACQNYOY-UIOOFZCWSA-N 454.599 5.362 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1Cc1ccccc1 223493624 PDAWNIDTWDWUNE-CLJLJLNGSA-N 453.615 5.116 0 40 JKAB O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223500706 POMVKZHDLHYNKF-XNMGPUDCSA-N 494.994 5.087 0 40 JKAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223545998 WDYMNQFFNOUBSQ-RUZDIDTESA-N 485.411 5.798 0 40 JKAB O=C(NCCOc1cccc2ccccc12)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 223555203 WJPYGYNNENJNCW-UHFFFAOYSA-N 457.401 5.554 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(OC)c2)cc1 223828346 NKKVOCXWWRNGFR-UIOOFZCWSA-N 470.598 5.457 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 223884977 CDUOFUPNQWRRBK-HNNXBMFYSA-N 471.425 5.309 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 223899677 SIIMRRRZFPBLHK-NRFANRHFSA-N 453.385 5.399 0 40 JKAB COCc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 223970927 WHMJODHKQRBYQI-UHFFFAOYSA-N 458.967 5.156 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224035192 OEBZOCYBTJDJKP-QHCPKHFHSA-N 479.061 5.479 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 224158849 YJMGTAJYVOGDBC-XMMPIXPASA-N 491.072 5.887 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 224242992 OXAIDGXKWPIIIY-VWLOTQADSA-N 452.664 5.403 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 224349313 PYQJFKHVHCISOC-RPBOFIJWSA-N 494.447 7.388 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1cccnc1 224359168 JLBMCAZKUWGUET-NSOVKSMOSA-N 481.669 6.244 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224476990 OBCQHEIBMXVJAV-XZOQPEGZSA-N 475.957 5.870 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 224530678 QPNNEFQOFICAEB-XMMPIXPASA-N 454.636 5.044 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(OCC)c(COc3ccc(-c4ccccc4)cc3)c2)cc1 224556020 JLJPILCBOBSWIO-UHFFFAOYSA-N 467.565 6.982 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 224667732 GOZNYHOLIWEVAH-HSZRJFAPSA-N 461.071 5.461 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cc(C)n(C4CC4)c3C)cc2)cc1 224697506 YVKWYRDXUKPWSE-URLMMPGGSA-N 494.664 7.113 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 224781372 YOQNGKOYJYOBJN-FQEVSTJZSA-N 473.082 5.830 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCC3)c2C)c(OC)c1 224803382 PZOVAKHUMQLZDJ-IZZNHLLZSA-N 476.646 5.809 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224843921 PRXCDTDIYHIKGY-NDEPHWFRSA-N 454.614 5.236 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 225268247 UVBLQTRNXZQVJH-MSOLQXFVSA-N 465.421 5.321 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 225335642 AFNDYBUTZXTEGE-JOCHJYFZSA-N 481.489 6.118 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1ccccc1Cl 225375889 SWZKIYFPNBPTII-RUZDIDTESA-N 455.042 5.571 0 40 JKAB FC(F)(F)c1cc(NC(=S)NCCCSCc2ccccc2Cl)ccc1Cl 225606681 BHHUXRYAROYAEK-UHFFFAOYSA-N 453.382 6.622 0 40 JKAB C/C=C\C(=C\C=C\C)N1c2[nH]c(=O)c3ccccc3c2C(=O)C12C=CN(Cc1ccccc1)C=C2 225647729 ZSELOCLGBUMUAT-MQEYSXFVSA-N 461.565 5.849 0 40 JKAB COC(=O)c1cc(NC(=S)NC2(CCc3ccccc3Cl)CCCC2)ccc1Cl 225861683 FLABEPASTAVRGW-UHFFFAOYSA-N 451.419 6.012 0 40 JKAB C[C@@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225923181 WCDQJJGJCTZQND-CQSZACIVSA-N 476.433 5.909 0 40 JKAB Cc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975211 XGYBKRWCSVFLKT-UHFFFAOYSA-N 492.092 5.800 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 252257112 MYBALPAZTSJIAM-AKJWSFQKSA-N 464.694 5.232 0 40 JKAB COc1ccc(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)cc1OCc1ccccn1 257203595 AQUISVHZCVFNKS-UHFFFAOYSA-N 467.569 5.312 0 40 JKAB Cc1cccc(Cc2cncc([C@@H]3CCCN3Cc3ccccc3OCc3ccccn3)n2)c1 257211609 BZNCSGXFDUBMHY-NDEPHWFRSA-N 450.586 5.687 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@@H](c4nccnc4Oc4ccccc4)C3)CCOCC2)c1 257228610 FUODGXAIGJZHGZ-HSZRJFAPSA-N 471.601 5.340 0 40 JKAB Cc1nonc1COc1ccccc1C(=O)N1CCC[C@@H]1c1cccc(Cc2ccccc2F)n1 257255946 KJMQXGDMIWCGEN-RUZDIDTESA-N 472.520 5.059 0 40 JKAB CCCCCC(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)C1 257258968 KWGHHWKXSWVNKD-NDEPHWFRSA-N 450.623 5.303 0 40 JKAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257301212 RXKUMZSZIARQLA-QFIPXVFZSA-N 473.523 5.549 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4CC[C@]3(C)C4(C)C)N[C@H]2c2ccc(Cl)cc2)n1 257311822 ULDZKKIYTBSRHN-UDKHWTCESA-N 483.100 5.809 0 40 JKAB Cc1[nH]c2cc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)ccc2c1C 257322817 WHNIBYVRPCGHAH-NRFANRHFSA-N 477.530 6.885 0 40 JKAB O=C(c1ccc2[nH]c(C(F)(F)F)nc2c1)N1CCC[C@H](c2cccc(-c3ccc(F)cc3)n2)C1 257328637 XGNGOHJTNFQMRG-KRWDZBQOSA-N 468.454 5.803 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 260945356 UNLUDBZNIKQJMZ-VGSWGCGISA-N 481.058 5.202 0 40 JKAB Cc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 408614011 ZQVARBNLKZDZRF-UHFFFAOYSA-N 463.043 5.381 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)cc2F)cc(Cl)c1OCc1ccccc1 408621636 OXBKVROTPCBNKQ-UHFFFAOYSA-N 478.745 6.472 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 408625398 SOFSCSBOHSGLCT-GOSISDBHSA-N 491.440 5.326 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4cccc(C)c4C)C3)c2)c(C)c1 408644291 SIVYFNJFXJFYTR-QFIPXVFZSA-N 455.558 5.164 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408681788 ZHJZPYIFCVGZKO-DEOSSOPVSA-N 478.545 5.576 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2cccc(Cl)c2)c(C)c1 408699005 QURZSXRBOFVJQZ-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1 408699027 UFROYZPCMQQVKY-UHFFFAOYSA-N 497.343 6.351 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1S(=O)(=O)NC(C)C 408701496 YVXOTVBBVCESRP-UHFFFAOYSA-N 470.616 5.176 0 40 JKAB CCCc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)nc1-c1ccc(Br)cc1 408831199 QHBUHOJTFZQNGI-UHFFFAOYSA-N 459.453 6.680 0 40 JKAB CCOc1cc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 408849423 YJTMUCKFWOISLW-HSGJKIJMSA-N 473.912 5.968 0 40 JKAB CC(C)c1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(C(C)C)c1O 408871758 XBWHBKXJDXHJCH-JAIQZWGSSA-N 456.539 5.453 0 40 JKAB Cc1c(Cl)cccc1NCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 409110203 UFXZPLSFMPYDDF-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Cl)c1O[C@H](C)CC 409128623 FWPSICQEEHWVES-FIOICXDGSA-N 474.022 6.585 0 40 JKAB O=C(O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc23)C1=O 409137738 XIDBCYPDOBJCPD-RGVLZGJSSA-N 498.354 5.302 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccccc3)o2)C(=O)N1Cc1cccc(Br)c1 409158712 YJKCMMZDYKQQFF-PDGQHHTCSA-N 472.385 6.430 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1O[C@@H](C)CC 409165725 BEKPRLNUUSQQBP-PCXKXAPESA-N 490.419 6.262 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 409181123 WYSNBDKWUZBQKS-OAHLLOKOSA-N 495.453 6.222 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409192605 FHHZRUUJYUEKRL-LICLKQGHSA-N 482.341 5.185 0 40 JKAB Oc1nc(-c2cc(Br)c(OCc3ccccc3)c(Br)c2)nc2ccccc12 409250475 MCJXOBNRQVJBIB-UHFFFAOYSA-N 486.163 6.106 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccccc1 409255093 XUMZLMOSAOALIO-LPYMAVHISA-N 462.933 5.329 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OC(C)C 409356551 HTPMUFWHELVLRN-SRZZPIQSSA-N 488.993 5.509 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 409356821 HPZXVBHHMCVOAI-PCLIKHOPSA-N 482.561 6.067 0 40 JKAB COC1CCC(Cc2cccc(-c3c(Cl)ccc(C)c3F)c2)(C(=O)NC2CCN(C)CC2)CC1 643550830 OLWSZFCEVHZBQN-UHFFFAOYSA-N 487.059 5.783 0 40 JKAB CCN1CCCCN(C(=O)c2cccc(OC)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643551215 VWZVVUJOPUNTFZ-VWLOTQADSA-N 486.612 5.084 0 40 JKAB CCCCC/C=C\C/C=C\C[C](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 1560411696 XBEUNRNWUDCABS-FDMUEOJKSA-N 490.705 6.597 0 40 JKAB Cc1ccccc1C1(CNC(=O)c2ccc(OCc3cccc(F)c3)c(Cl)c2)CCOCC1 1615056136 VIJRNNMVGRKGAI-UHFFFAOYSA-N 467.968 5.845 0 40 JKAB CC1(C)CCC[C@](C)([C@@H]2CC[C@@]3(C)[C@H]2[C@@H](O)C[C@@H]2[C@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@@]23C)O1 2061000851 QFJUYMMIBFBOJY-HGLXBJAPSA-N 476.742 5.712 0 40 JKAB CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)ccc1OC(=O)CC)N(C(=O)CC)c1ccccc1-2 684617 HWZUAUPBDNQNAY-QHCPKHFHSA-N 498.992 5.454 0 40 JKAB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 684726 YWJGLEUTDKDRNV-DEOSSOPVSA-N 492.988 6.398 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC4CCCCC4)c(Cl)c3n2)cc1 848555 YPNMMVOWMHOYIW-UHFFFAOYSA-N 452.864 5.140 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCc3ccccc3)cc12 883275 IFTYPMMCXSCDDA-UHFFFAOYSA-N 455.627 5.264 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)NC2CCCCC2)cc1 884151 LMNGACILQXBESH-UHFFFAOYSA-N 463.647 5.363 0 40 JKAB COc1ccc(NCc2nnc(S[C@H](C)C(=O)Nc3ccccc3)n2-c2ccc(C)cc2)cc1 925389 XAKIZEXIQAFNJQ-LJQANCHMSA-N 473.602 5.316 0 40 JKAB CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 1108141 WWQOSNYHYBUXEN-RUZDIDTESA-N 487.508 5.442 0 40 JKAB biogenic Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=O)Nc2cccc(Cl)c2)cc1 1335913 FNTLSFXEPLEOSD-UHFFFAOYSA-N 489.959 5.495 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)Nc4ccccc4N4CCOCC4)c23)C1 1377361 DMGFUIIMGFUNRH-MRXNPFEDSA-N 494.686 5.261 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1655922 LIAINJZDCFJRKA-UHFFFAOYSA-N 454.351 7.871 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2c1CCCC2 1889729 RKCPHWBARWMYIC-UHFFFAOYSA-N 464.370 6.623 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccccc1OCCC)N(C(C)=O)c1ccccc1-2 2103839 ZJVWXJJTVHQEEP-VWLOTQADSA-N 478.618 6.054 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(C)cc1 2164754 LZCDKCFEYQXNMV-QRVIBDJDSA-N 465.958 6.477 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC(C)(C)OC3 2183009 CCPHBVUKVNBOPU-UHFFFAOYSA-N 486.659 5.183 0 40 JKAB Cc1ccc2c(c1)-c1c(sn(-c3ccc(OCc4ccc(Cl)cc4)cc3)c1=S)C(C)(C)N2 2313253 BABBBBDNABUZQU-UHFFFAOYSA-N 479.070 8.137 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc(O)c3)sc2c1 2357185 POWIZFKTWWPTCJ-JOCHJYFZSA-N 454.507 5.421 0 40 JKAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccccc1OC 2378432 LOVWXKWIFSVRGY-HVIPQOSHSA-N 452.535 6.292 0 40 JKAB CCCCOC(=O)c1ccc(-n2c(N)c(C(=O)O[C@H](C)CC)c3nc4ccccc4nc32)cc1 2414660 BGKGMCRYTKUXFZ-MRXNPFEDSA-N 460.534 5.068 0 40 JKAB CSc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc1 2424638 XOCLJPACXLKMCQ-QHCPKHFHSA-N 451.588 5.492 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1Cl 2450412 AXUDLPQBBGESDZ-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)C1 2799685 GFEIGPCFLRGGCC-AOMKIAJQSA-N 467.532 5.821 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)c(Cl)c4)cc3N2)cc1 3011529 SKMPMXALFJUSFZ-PKOBYXMFSA-N 464.875 5.766 0 40 JKAB O=C1C[C@@H](Sc2cccc(C(F)(F)F)c2)C(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl 3125599 HGXPSVMMYZVTLG-CQSZACIVSA-N 497.848 5.104 0 40 JKAB Cc1cc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)n(-c2nc3ccccc3s2)n1 3209973 UTZZFJQEFISXFE-UHFFFAOYSA-N 470.583 5.752 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)c3ccc(Cl)s3)nnc2-c2cccc(Cl)c2)c1 3252238 XVLPACXJBQMWQT-UHFFFAOYSA-N 474.438 6.894 0 40 JKAB O=C(O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1ccc2c(c1)OCCO2 3268906 IPUGPRPGNJXFDV-NRFANRHFSA-N 491.849 5.667 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OC(F)F)nnc2-c2cccnc2)cc1 3350602 FIGXEGXPISYQFF-UHFFFAOYSA-N 497.527 5.060 0 40 JKAB CSc1cccc(NC(=O)NCc2cccc(CNC(=O)Nc3cccc(SC)c3)c2)c1 3434545 HUJSVYPUNFORCF-UHFFFAOYSA-N 466.632 5.774 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4C)cc3N2)cc1 3584056 GYKCLMWFMSJBAP-IEBWSBKVSA-N 464.875 5.766 0 40 JKAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4c(F)cccc4Cl)c(=O)n3n2)cc1 3649202 IEVDDYJOXUXTCS-ZHZULCJRSA-N 457.958 5.117 0 40 JKAB CC(C)COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Br)cc2)cc1 3666306 ZPKQTMKXBBLWMZ-HSZRJFAPSA-N 451.364 6.255 0 40 JKAB CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@@H]([C@@H](C)C(=O)O)CC[C@@H]1C 3914275 HSZFOQSMGNAIJM-HXLIROMVSA-N 465.634 6.213 0 40 JKAB O=C1c2c(/C=C\c3ccc(Cl)c(Cl)c3)nc3ccccc3c2C(=O)N1CCN1CCCCC1 5083212 FMEXYMLLUKMJGC-LUAWRHEFSA-N 480.395 5.794 0 40 JKAB COc1ccc(NC(=O)[C@@H](N[C@@H](C)c2ccc(-n3ccnc3)cc2)c2ccccc2)cc1Cl 8710049 LCZQAVYVNVJZFW-BVZFJXPGSA-N 460.965 5.565 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2Br)o1)c1cc2ccccc2o1 8719080 PNUBPTQTXNMYSM-GFCCVEGCSA-N 458.337 5.215 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(F)cc4)c3c2N)c(C)c1 8809741 PHRJAKVWQOAEHW-UHFFFAOYSA-N 467.569 7.221 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCOc2ccc(Cl)cc2)CN1c1cccc(C(F)(F)F)c1 8828274 AOGJEFJGDNXYAT-KRWDZBQOSA-N 499.920 6.308 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Cl)cc1Cl 8831828 IMDBIANPCXIXMO-UHFFFAOYSA-N 468.192 7.829 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)cc3)nc2c1 8832948 KSRXVHODSDBWOA-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB COc1ccc2oc(-c3cccc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)c3)nc2c1 8835374 DKVPCUGXHSSBOM-UHFFFAOYSA-N 493.588 6.149 0 40 JKAB CS(=O)(=O)c1cnn(-c2c(Cl)cc(Cl)cc2Cl)c1-c1ccc(Cl)c(Cl)c1 8873299 DUUWUTCCFNNRNL-UHFFFAOYSA-N 470.592 6.210 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c(Cl)c4)cc3n2)c(C)c1 8900428 UKUZTQWTLAFOTO-UHFFFAOYSA-N 477.996 5.798 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccccc1I 8900571 FQVDSABIMCUSTG-SOFGYWHQSA-N 484.120 6.510 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Br)cc4)ccc3o2)cc1 8903072 RMUQMNZPKYNYEF-UHFFFAOYSA-N 494.414 6.508 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)c1 8903999 YHNHBCVERGPMQE-UHFFFAOYSA-N 491.569 5.428 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)c(C)n1Cc1cccs1 8922936 GMLQGLVOIRZTNM-NRFANRHFSA-N 467.572 5.085 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](CC3CCCCC3)N1C(SCc1cccc(C)c1)=N2 8925850 LNBNYCAQIFPBLX-QFIPXVFZSA-N 477.630 5.875 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)Nc1ncc(Cl)cc1Cl 9056648 PLCLACMMUQFGMI-UHFFFAOYSA-N 484.796 5.278 0 40 JKAB COc1cccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)/C=C/c2ccccc2)c1OC 9065568 RIEMLZVPNVCIOF-LJJIPZOBSA-N 491.385 5.857 0 40 JKAB Cc1cccc(-c2nc3c(c(SCc4ccc(Cl)cc4)n2)Cc2c(CO)cnc(C)c2O3)c1 9116383 IRJQTSURGQOVFR-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB Ic1ccc(CSc2nnc(C(c3ccccc3)c3ccccc3)o2)cc1 9199835 JPWPTRJWTSOAGR-UHFFFAOYSA-N 484.362 6.147 0 40 JKAB Cc1ccc(-c2nc3cccnc3s2)cc1NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 9278562 MZBQEXULZHVTEX-UHFFFAOYSA-N 467.469 5.625 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 9309385 LNZISMPSKZDFKQ-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cc2cc(Br)ccc2o1 9327725 LIJDRYTZQNRTBG-UHFFFAOYSA-N 497.418 5.151 0 40 JKAB C[C@@H](NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(S(C)(=O)=O)cc1 9336211 MFIHVZTVUMOIBK-QGZVFWFLSA-N 459.652 5.201 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2c1cc(OC(=O)c1ccccc1C)c1ccccc12 9354586 CXTHJQCINRRVRG-UHFFFAOYSA-N 450.490 6.957 0 40 JKAB COc1ccc(OC)c([C@H]2c3cccn3CCN2C(=S)Nc2cccc(Br)c2)c1 9391161 MSNPZICNGWHLFI-NRFANRHFSA-N 472.408 5.070 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)cc1 9409092 RTNGFDITGQVJIU-SANMLTNESA-N 463.578 5.323 0 40 JKAB O=C(COc1ccccc1Br)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 9426165 WJANSBVYZDFZEX-UHFFFAOYSA-N 450.292 5.184 0 40 JKAB Clc1cccc(-n2cc(-c3ccccc3)c3c(N4CCC(Cc5ccccc5)CC4)ncnc32)c1 9531653 DHZIFESAIAESDL-UHFFFAOYSA-N 479.027 7.200 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)c1ccccc1 9548670 SURBWZXAHLZNOK-FQEVSTJZSA-N 450.564 5.953 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)c1 9578137 GKNVISRVAMLTLT-UHFFFAOYSA-N 464.591 6.062 0 40 JKAB Cc1cc(I)cnc1NC(=O)c1cccc2c(Br)cccc12 9763841 GXNFNRQPMAOPCJ-UHFFFAOYSA-N 467.104 5.163 0 40 JKAB C[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccc2c(c1)OCCO2 9778357 OYOOLQSJUXZNRD-KRWDZBQOSA-N 498.674 5.176 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@@H]4C)c(Cl)c3N2)cc1 9781055 OXIAARDTXJYHNH-MAZHCROVSA-N 456.896 5.220 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc([C@@H](C)O)c4)c(Cl)c3N2)cc1 9781068 BHFMVOJYPNVBLF-PJSAGSTRSA-N 494.901 5.511 0 40 JKAB COc1ccc(-c2cc(C3CC3)nc3sc4c(c23)N[C@H](c2ccc(Cl)cc2)NC4=O)cc1 9805965 IUTRVLZVOIIHDT-QHCPKHFHSA-N 461.974 6.357 0 40 JKAB Cc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccc(Cl)cc2)cc1 9824648 RZIRYKYWMKAGHZ-UHFFFAOYSA-N 483.014 6.100 0 40 JKAB CC(=O)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(COc2ccccc2Cl)n1C1CC1 9869535 GGHHCVYEUOFIFZ-OAHLLOKOSA-N 470.982 5.167 0 40 JKAB O=C(N[C@H](CC(=O)N1CCc2[nH]c3ccccc3c2C1)c1ccccc1)c1ccccc1Cl 9900551 IZAFHNYZBKGAJC-RUZDIDTESA-N 457.961 5.267 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2cc(C)ccc2O3)cc1 9955171 BLOSFFCUJXYENJ-UHFFFAOYSA-N 497.620 6.586 0 40 JKAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCCSc1nc2ccccc2s1 9957559 GCWGLXBBBOWWPO-UHFFFAOYSA-N 487.050 6.311 0 40 JKAB CCOc1ccc(OCc2nnc(SCC(=O)N3CCCCC3)n2-c2ccc(Cl)cc2)cc1 9983839 VXFGGLKQKFUCAX-UHFFFAOYSA-N 487.025 5.003 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)C2=C(CCCC2)[C@H]1c1c(-c2ccc(F)cc2)[nH]c2ccccc12 10059336 ZZZVDUOORDPYID-SLQAJWMNSA-N 450.557 7.489 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1C[C@H](c1ccco1)N1CCCC1 11913775 KQHSXMFXZNLTBA-YKSBVNFPSA-N 474.944 5.422 0 40 JKAB COc1ccc(-c2[nH]nc3c2[C@H](c2ccc(O)cc2)N(CCc2c[nH]c4ccc(OC)cc24)C3=O)cc1 12321912 POWNRSRUCVIXOB-NDEPHWFRSA-N 494.551 5.069 0 40 JKAB COc1cc(NC(=O)N2CCn3cccc3[C@@H]2c2ccc(Cl)cc2Cl)cc(OC)c1OC 12344191 PFGFFAFNNQLRKJ-NRFANRHFSA-N 476.360 5.458 0 40 JKAB CCn1c(SCc2nc(-c3ccccc3C)oc2C)nc(=O)c2c(C(=O)OC)cc(C3CC3)nc21 12413747 FPEIIEILRILJLK-UHFFFAOYSA-N 490.585 5.040 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 12716555 BMRKAYCFLDWWDN-SANMLTNESA-N 480.605 5.354 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)N(c4ccccc4F)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12879638 QMFDMNIPSCNBCE-NGOKVRLYSA-N 453.517 5.699 0 40 JKAB biogenic Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1 13039950 RROQNKINBJUKIT-DEOSSOPVSA-N 468.523 5.219 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13064580 URIQKFZOOIBPBS-QHCPKHFHSA-N 450.631 5.172 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccccc1CSc1nc(C)cs1 13095213 NUPLLCFAFAZHAA-AEFFLSMTSA-N 468.644 6.441 0 40 JKAB CCOc1ccccc1N1CCN([C@@H](C(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)CC1 13098666 LGCRZAFUGSGODF-AREMUKBSSA-N 480.008 5.249 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1S(=O)(=O)N1CCCC[C@@H]1C 13098868 MWVGKLMSFKJMDG-FQEVSTJZSA-N 478.614 5.101 0 40 JKAB O=C(Cn1c(COc2ccc3ccccc3c2)nc2ccccc21)Nc1ccccc1Oc1ccccc1 13099104 WQIQWPQPOPEZMC-UHFFFAOYSA-N 499.570 7.200 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2ccc(-c3ccccc3)cc2)ccc1C 13100854 COZMEJJJKSFZPJ-UHFFFAOYSA-N 471.578 6.096 0 40 JKAB CC(=O)c1ccc(OCCCC(=O)Nc2nc(-c3ccc(NC(=O)C(C)(C)C)cc3)cs2)cc1 13110036 IQARBYSVFBGZET-UHFFFAOYSA-N 479.602 5.795 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(OC)cc1)c1ccccc1 13141883 HOZLEZAUMHDHAG-UHFFFAOYSA-N 479.005 5.742 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)Sc3nnc(-c4ccccc4Cl)n3C3CCCC3)o2)cc1 13164938 OAOKAMXOGGGBLI-OAHLLOKOSA-N 482.009 6.626 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1C 13525410 XNGVUSUCPFENAV-GOSISDBHSA-N 486.597 5.691 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cn1Cc1ccccc1Cl)Nc1ccc(Cl)cc1 13568327 QRRYQYCFTQDCBS-UHFFFAOYSA-N 468.409 6.636 0 40 JKAB Cc1ccc(CCCNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 13670249 UTRPRIGKZUBJAN-UHFFFAOYSA-N 485.049 5.210 0 40 JKAB C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 13672065 ZFEIOJNLAYWHFX-HXUWFJFHSA-N 450.604 5.057 0 40 JKAB c1ccc2c(c1)CCC[C@@H]2N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc4c(c3)OCO4)=NN12 13758040 QIJHRSHWWHXCIW-RRPNLBNLSA-N 493.607 5.829 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cccc2c(Cl)cccc12 14272401 NSSNQPLGEOWFOT-UHFFFAOYSA-N 454.957 7.986 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc5ccccc5c4)cc3n2)c(C)c1 14272800 HEYMQEIYLOUSBT-UHFFFAOYSA-N 463.585 6.289 0 40 JKAB O=C(N[C@H](OC[C@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1ccccc1Br 16041296 NHOWDDFUHDJVCH-RPVQJOFSSA-N 498.676 5.156 0 40 JKAB biogenic Cc1ccc(CN2C(=O)[C@](O)(c3c[nH]c4ccccc34)c3cc(Br)ccc32)c(C)c1 16193139 NEOGQUMSBOXUDI-RUZDIDTESA-N 461.359 5.330 0 40 JKAB COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccc(Cl)cc1Cl 16214708 XETRYZFCXBVZSP-UHFFFAOYSA-N 455.385 6.395 0 40 JKAB Cn1ccnc1[C@H](NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc(Cl)cc1 16262297 HYBMRHBICKXJPH-HXUWFJFHSA-N 459.855 5.872 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)C(C)(c1ccccc1)c1ccccc1 16284349 AWSVQZABRSUXHG-UHFFFAOYSA-N 482.587 6.827 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)c3)nc2c1 16611049 MPEGQPMMZMIWLS-CQSZACIVSA-N 498.435 7.442 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2c(-c3ccccc3)csc2c1=O 16845217 SYZAZASVSDGWFH-UHFFFAOYSA-N 473.982 5.668 0 40 JKAB CCc1cccc2c(=O)c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)[nH]c12 19367105 CUMIXNZEDXVCLR-UHFFFAOYSA-N 451.614 5.306 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3ccc(F)c(Cl)c3)o2)ccc1-c1ccc(CO)o1 20145453 GCNUXVYEWCPYKJ-IZZDOVSWSA-N 451.881 6.452 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CCCCC3)sc2n1)c1ccccc1F 20583150 KDZDZOSSLOTMIW-UHFFFAOYSA-N 494.617 5.882 0 40 JKAB CC(C)CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCN(Cc1ccccc1)C3 20827789 AOIXFGCKIKMZNR-UHFFFAOYSA-N 489.710 6.203 0 40 JKAB O=C(/C=C/c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 21305941 UXQIBIGDTCKAQP-BJMVGYQFSA-N 481.788 6.100 0 40 JKAB CCc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(OC)cc2)cc1 21486489 PWYGDSCUSNUJCQ-UHFFFAOYSA-N 459.571 5.489 0 40 JKAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1c(F)cccc1Cl 22111220 PDMYSUINNAPDQP-UHFFFAOYSA-N 471.945 5.126 0 40 JKAB COc1ccc(-c2nn(Cc3ccccc3C)c(-c3ccc(OC)cc3)c2Br)cc1 22571995 FCVZPMNUMGMACK-UHFFFAOYSA-N 463.375 6.354 0 40 JKAB CCCCCC(=O)NC(=S)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)OCC)cc1 22718276 VELBXRCMAFUVQA-UHFFFAOYSA-N 481.445 6.158 0 40 JKAB CCc1sc(-c2nnc(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)o2)cc1C 23994990 NQOXEJLJUHHLJG-AWEZNQCLSA-N 473.649 5.460 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1C(=O)N1CCCC1 26114873 PKLDGMMBUZBESQ-UHFFFAOYSA-N 498.695 5.738 0 40 JKAB COc1ccc(CN(C(=O)c2oc3cc(C)c(Cl)cc3c2C)c2ccccn2)cc1OC 27990355 OEOBEEYAPFJYCL-UHFFFAOYSA-N 450.922 5.962 0 40 JKAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3)ccc21 28206689 KAYFXZQEPRUMGH-UHFFFAOYSA-N 470.550 5.483 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 32116448 INAYIKVWHOHWLX-LFYBBSHMSA-N 477.358 6.738 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 32126809 OASBLYHWQUHFEO-UHFFFAOYSA-N 463.320 7.216 0 40 JKAB COc1ccc(Nc2nc(CSc3nnc([C@H](C)N(C)C)n3-c3ccc(F)cc3)cs2)cc1 32691303 RLZCTNLYAJHLFH-HNNXBMFYSA-N 484.626 5.530 0 40 JKAB CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1cc(=O)c2cccc(F)c2[nH]1 33067717 ZKGGTVIMGNKKPO-UHFFFAOYSA-N 466.582 5.447 0 40 JKAB O=C1S/C(=C\c2cccc(Br)c2)C(=O)N1CNc1ccc(Oc2ccccc2)cc1 33682241 WMBXRRHEGJLMLW-STZFKDTASA-N 481.371 6.347 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Br)cc3)cc1)=NCC2 34781053 MEVYTQMXNDNINR-UHFFFAOYSA-N 494.389 5.698 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccccc2)cc1 34890998 PRKCLIDARLWVMP-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB Cc1ccc2cc3cc(C(=O)O[C@@H](C(=O)NC[C@H]4CCCO4)c4ccccc4F)sc3nc2c1 35288797 JWEZNLNULJBFSA-WZONZLPQSA-N 478.545 5.090 0 40 JKAB C[C@H]1C/C(=C/c2ccc(Cl)cc2)C2=NN(C(=O)C(F)(F)F)[C@@H](c3ccc(Cl)cc3)[C@@H]2C1 36398775 ONVSAZJRVSLQAC-XXYYZXKCSA-N 467.318 6.925 0 40 JKAB COc1ccc(-c2csc(-c3nnn(-c4ccc(OCc5ccccc5)cc4)c3N)n2)cc1 38486923 RBYVABKVJQBYNC-UHFFFAOYSA-N 455.543 5.228 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1cccc2ccc(C)nc12 57315843 UVENUEDZGZITAE-UHFFFAOYSA-N 450.130 5.329 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642146 BGIRJBYQOKILQQ-DEOSSOPVSA-N 472.637 5.430 0 40 JKAB CCOc1ccccc1C(=O)N1CCC(c2nc(NC(C)C)cc(-c3ccsc3)n2)CC1 57774966 UBCJVPYRDHJXDW-UHFFFAOYSA-N 450.608 5.444 0 40 JKAB CCc1cccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4cccc(Cl)c4)no3)c2=O)c1 64971922 XCOHXEMFHUTWPV-UHFFFAOYSA-N 462.937 5.037 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4ccccc4)ncc3S2(=O)=O)cc1 67260146 IXOXVZGNMBMBLO-UHFFFAOYSA-N 459.596 5.453 0 40 JKAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccccn2)c(OC)c1 67295016 YWDMODJNBNSPDR-RWEWTDSWSA-N 480.318 5.092 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2ccsc2c1=O 67689806 BCCJBKNWYBRRLA-UHFFFAOYSA-N 479.627 5.369 0 40 JKAB Clc1cccc(Cl)c1/C=C/CNc1ncc(Br)cc1I 72233861 XIEBZLOZRSDTSX-NSCUHMNNSA-N 483.962 5.881 0 40 JKAB CC(C)(C)c1ccc(Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)cc1 72328616 LMZWTEGAWRMBOK-UHFFFAOYSA-N 473.979 6.538 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(O)=C2[C@@H]1c1cccc(Cl)c1 100426778 SROHGBSEHMNVCT-WINIVTDRSA-N 477.391 7.563 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@@H]1c1cccnc1 101395981 RWEXTGKKDCBDJB-MNNSJKJDSA-N 465.597 6.949 0 40 JKAB Cc1ccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1 102431560 AWUWROULKCPQNL-HWBMXIPRSA-N 498.435 6.101 0 40 JKAB Cc1ccc([C@@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)cc1 102523802 AMWVGTBSLOIBQC-YKGWIAGDSA-N 480.564 6.410 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@H]1C=C[C@@H]3[C@@]34C=Cc5ccc6ccccc6c5[C@@]13C=C4)C2 104293819 KUNXNOHNGRYAIH-YEPSQOKDSA-N 489.619 5.539 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118930425 KJRLFFDMSLSIGS-VUARJUAMSA-N 488.756 9.029 0 40 JKAB Cc1cccc(COc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2Br)c1 145692791 KYQBYCXVOFOWER-XKZIYDEJSA-N 477.383 5.107 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(OCC)c2)C1=O 205763238 BEUCHMKFTVRMIL-UDWIEESQSA-N 489.977 5.226 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 216471803 MDNXADYZRRZEQR-JOCHJYFZSA-N 472.994 5.554 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222669133 JFXZRHJCUMLICA-MHZLTWQESA-N 493.047 5.440 0 40 JKAB Cc1ccccc1CN(C(=O)CC(c1ccccc1)c1ccccc1)[C@H](C)C(=O)NC(C)(C)C 222702656 IYXJABBZVGGDMU-HSZRJFAPSA-N 456.630 5.849 0 40 JKAB CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223046709 QZBHSQPUHLVYGD-XMMPIXPASA-N 455.385 5.270 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c(Br)c1 223117336 OOKUAANMMHMGDB-DNQXCXABSA-N 496.474 6.718 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccco1 223356981 IISARGGMMZCVCQ-YADHBBJMSA-N 479.403 5.401 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223387894 MHDQVKKXSPCKHT-DEOSSOPVSA-N 471.085 6.292 0 40 JKAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223433371 GZGUYDIVTNKFBX-AREMUKBSSA-N 464.993 5.405 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 223445249 KYJJOOHGIILROZ-JOCHJYFZSA-N 479.061 6.074 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 223498520 WXASMYLYHUYYSR-NRFANRHFSA-N 481.489 6.198 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 223774453 AOSBHJLGJNPSAJ-DNQXCXABSA-N 459.596 6.012 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223787945 FYOQAHBZLRRWAO-RRPNLBNLSA-N 483.641 5.519 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 223817632 YUUQUGCGOTXOQX-HSZRJFAPSA-N 456.602 5.226 0 40 JKAB CCOc1ccccc1N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1 223839425 HOMVJACOUXEGNK-UHFFFAOYSA-N 481.058 5.265 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc2c(c1)oc1ccccc12 224101157 KFTPXEARBZANKN-UHFFFAOYSA-N 462.571 5.711 0 40 JKAB O=C(NCCc1ccc(Cl)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224119688 MNMAKEVOEZODPH-VWLOTQADSA-N 485.436 5.740 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 224146314 UUEDNIUCYDPTNE-HHHXNRCGSA-N 492.660 5.534 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)c1 224250918 KNCFIISZMRDFHL-LOSJGSFVSA-N 460.002 6.789 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 224272483 IZFXUCKCBDQCEI-MHZLTWQESA-N 493.047 5.502 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccccc1 224366497 BTUVAQGKDPVDSI-UHFFFAOYSA-N 464.993 5.589 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224452519 GDFDRGRXSUDBNJ-RPWUZVMVSA-N 473.529 5.444 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)cc1 224661056 MERSVUUQXAXJBE-KAYWLYCHSA-N 468.626 6.742 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)(C)C 224734906 FDANFVLHBJRVAM-SFHVURJKSA-N 489.454 5.067 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224858683 HVYMCAGWYPWGQA-PMERELPUSA-N 498.667 5.853 0 40 JKAB CCC1(CC)C[C@H](NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c2ccccc2O1 224905991 DWMOLESNJQXSBF-QRWLVFNGSA-N 499.460 5.347 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)c(I)c1 225032955 AANTWQNSCPFQRG-UHFFFAOYSA-N 485.347 5.135 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1C 225151426 ZRXHRAMHTFNVHU-UIOOFZCWSA-N 482.613 5.101 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(CC)cc1 225285349 HFMMJDHPEILVGI-LJAQVGFWSA-N 470.657 5.738 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 225309163 WGEQBOHYGLUNSS-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1 225339834 VVUWHKDXFUENGU-CLJLJLNGSA-N 469.614 5.291 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 225636272 WUPPQLAFVHJMJJ-AREMUKBSSA-N 479.020 5.228 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 225645186 JFCRDGUGZGICAQ-ZHRRBRCNSA-N 483.024 5.574 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 225720506 BHJDKCYMGADTAE-AOMKIAJQSA-N 499.479 6.088 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 225740866 USGQHMBFYVRGAV-VWLOTQADSA-N 479.020 5.131 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(c5ccccc5Cl)=CC[C@]4(C)[C@@H]3CC[C@@]12C 253609139 BQBVZUDGVJUZTI-HXMJEADKSA-N 481.208 10.455 0 40 JKAB Cc1cccc(OCCNc2ncc(C(=O)O)c(COc3cc(C)c(Cl)c(C)c3)n2)c1C 257220629 DLNMOFSFLBUBEL-UHFFFAOYSA-N 455.942 5.132 0 40 JKAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257247665 IZZRWHVZODNTPL-HXUWFJFHSA-N 464.978 5.723 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)N(CC(=O)O)Cc4ccccc4)ccc3O2)cc1 257268981 MOAUXWXUVVFXGE-PMERELPUSA-N 471.597 5.402 0 40 JKAB COCCn1cnc2cc(C(=O)N3CCCC[C@@H]3c3n[nH]cc3-c3ccc(C(F)(F)F)cc3)ccc21 257310396 UEXCWXFHQORUIK-HSZRJFAPSA-N 497.521 5.459 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)c(F)c2)N1 257330226 XNMFHCYOPQVFIL-HSQYWUDLSA-N 477.068 5.948 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 408545753 NXNYERXPHJPPHA-UHFFFAOYSA-N 489.062 5.137 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1NC(=O)c1ccc(Cl)cc1 408551056 JGBVVZLLMTWJFN-UHFFFAOYSA-N 472.994 5.834 0 40 JKAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2Cl)CC1 408559176 VWYCNVYFMZRSFJ-UHFFFAOYSA-N 491.824 5.085 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Cl)c(Cl)c2)cc1 408584970 XGIPBNNXDIYSGA-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc(Br)c1OCC 408618295 FXQFMMOOTXFRDJ-UHFFFAOYSA-N 470.363 6.600 0 40 JKAB CSc1nc(N2CCCC2)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)sc2n1 408637081 XCXDOZZVFKNKPJ-UHFFFAOYSA-N 472.945 5.938 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1 408695708 UDCAKRINSYBAMU-UHFFFAOYSA-N 470.205 5.485 0 40 JKAB Cc1ccc(OCC(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c(Br)c1 408714169 KGAMCACDWPQKSL-UHFFFAOYSA-N 472.383 5.142 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]12 408720725 XQIVDDFVHQWIBA-KNWZFJHESA-N 461.561 5.711 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)O)cc3s2)cc1 408749940 KALRIJRYNQORJY-QZTJIDSGSA-N 483.615 5.165 0 40 JKAB Cc1ccc(C(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)O)cc3s2)cc1 408750626 PMWIATXDTLNXHU-QZTJIDSGSA-N 468.600 5.409 0 40 JKAB CCOc1ccc(NC(=S)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1 408980676 SDMYQJHPBVLLHU-UHFFFAOYSA-N 456.527 6.357 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)C(=O)O1 409005252 TWTKOWYGSLGZHG-NDENLUEZSA-N 468.292 5.566 0 40 JKAB COc1cc(OC)c(C(=O)c2ccccc2)cc1/C=C1\SC(=O)N(CCc2ccccc2)C1=O 409006694 KPURHVUXSMHIBI-JLPGSUDCSA-N 473.550 5.214 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)cc1 409017542 SAWNSHSCLWITJG-UHFFFAOYSA-N 466.390 5.681 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)Nc1ccccc1Cl 409095280 AMGFJHHOHHEACQ-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(I)c1OCc1ccccc1 409115304 INHVCLVTVYRXSN-UHFFFAOYSA-N 493.772 6.453 0 40 JKAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 409118200 NJSJRGONUBTFSN-WHLCRQNOSA-N 487.625 5.241 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 409138757 HQTWSAFONYDMLN-UHFFFAOYSA-N 464.631 5.769 0 40 JKAB CCOc1c(Br)cc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409141988 PCWFFYXDIYJEJM-MRXNPFEDSA-N 470.772 5.321 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccccc1 409145733 RIQXPOMWTHIGFN-HNNXBMFYSA-N 479.385 5.050 0 40 JKAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OC(c1ccccc1)c1ccccc1 409178201 JVCNRIBRCXYECF-UHFFFAOYSA-N 497.934 6.096 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 409316720 MXYQVWUWHPCPLX-UHFFFAOYSA-N 450.604 5.480 0 40 JKAB CC(C)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1 409340103 QLSGSVOFOBPTSM-XKZIYDEJSA-N 452.576 5.520 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc2ccccc12 409352454 VVXJXTWHRLVCCT-UHFFFAOYSA-N 482.609 6.223 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCCOc3ccccc3)c2)C1=O)c1ccc(Cl)cc1 409354462 FUOXSMKESAVBKM-LFVJCYFKSA-N 493.968 5.717 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 409409325 HNGSIZCPSAWFHO-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CC1(C)CCCN(CC(=O)NCCc2ccc(F)cc2)Cc2cccnc2Oc2ccccc2OC1 643575590 MPGRYBFQKDSYKV-UHFFFAOYSA-N 491.607 5.373 0 40 JKAB C1CC[C@H]2[C@@H](C1)CC[C@H]1OP(N3CCC[C@@H]4CCCC[C@@H]43)O[C@H]3CC[C@H]4CCCC[C@H]4[C@@H]3[C@@H]21 2356096514 XUGGIQSNYXJAIN-RRUPSBSNSA-N 473.682 8.085 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 624574 BDAWRXSAZABECZ-UHFFFAOYSA-N 495.967 5.258 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2cccc(C(F)(F)F)c2)cc1 653983 GSHZEKAWXQSXQS-UHFFFAOYSA-N 498.526 6.001 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)sc(C)c1C 669405 IRPNLALFYJFTNZ-UHFFFAOYSA-N 476.554 5.636 0 40 JKAB Cc1ccc(Cn2nc(C)c(NC(=O)c3cc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)c2C)cc1 918339 QBXJFURVFYLEJB-UHFFFAOYSA-N 494.477 5.430 0 40 JKAB CCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)C2CC2)cc1OCC 1295606 YOQMOYBGVMCQQH-HSZRJFAPSA-N 467.606 5.360 0 40 JKAB biogenic Cc1cc(=O)n2c(C(=O)Nc3ccc(OC(C)C)cc3)c(C(=O)Nc3ccc(Cl)cc3)sc2n1 1320984 FHRWZKRILDJTGX-UHFFFAOYSA-N 496.976 5.010 0 40 JKAB CCOC(=O)c1oc2cc(OC(=O)c3ccccc3C)ccc2c(=O)c1-c1ccccc1OC 1321432 RFHIEIVYYFOEPC-UHFFFAOYSA-N 458.466 5.173 0 40 JKAB biogenic C[C@@H]1N=C(SCc2c(F)cccc2Cl)N2[C@H](C)N=C(SCc3c(F)cccc3Cl)N12 1575078 CBQTZFKNNLDPPN-VXGBXAGGSA-N 487.428 6.388 0 40 JKAB Cc1ccc2c(c1)[C@]1(c3ccccc3Cl)Oc3ccc(C)cc3[C@](c3ccccc3Cl)(O2)O1 1600369 LHVIZXZVZFSAKK-VSGBNLITSA-N 475.371 7.514 0 40 JKAB COc1ccc2[nH]cc(CC[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c2c1 1771512 GANOMQBWGILHMS-UHFFFAOYSA-N 481.619 7.708 0 40 JKAB CC[C@@H](C)c1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(Br)ccc4n3)o2)cc1 1790013 PDQQOZRSQGPCBV-CQSZACIVSA-N 450.332 7.136 0 40 JKAB COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2203475 OUOFAFFJDZNOKE-NRFANRHFSA-N 486.480 5.078 0 40 JKAB Brc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)c1 2248128 XCVKXVVMXAXMSJ-RTWAWAEBSA-N 463.360 5.315 0 40 JKAB O=c1oc(Cc2ccccc2)nc2ccc(Cc3ccc4nc(Cc5ccccc5)oc(=O)c4c3)cc12 2303041 NXDKTUURVPACOJ-UHFFFAOYSA-N 486.527 5.462 0 40 JKAB CCN(CC)C(=O)CSc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCC1)Cc1ccccc1-2 2321045 RJNLADAWWKPRIY-UHFFFAOYSA-N 487.669 5.536 0 40 JKAB O=C(Cc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@H](c1ccc(Cl)cc1)N2 2413375 XAFRWMZQANWLOB-FGZHOGPDSA-N 461.928 5.398 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2648704 JIJGKSAORSZHKX-UHFFFAOYSA-N 473.154 5.890 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)n1C 2648911 YFVVAWIYVNXOEW-UHFFFAOYSA-N 490.408 5.000 0 40 JKAB Cc1ccc(C(=O)c2cnc3ccc(F)cc3c2S(=O)(=O)c2ccc(Cl)cc2)cc1C 2693155 MVJOPZFWISUUIE-UHFFFAOYSA-N 453.922 5.708 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc(-c3ccccc3)cc2)cc1 2721180 LWVRRYWDTPXSFO-UHFFFAOYSA-N 478.617 7.033 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1Nc1ccc2c(c1)OCCO2 3254664 VACUVCZUVOTTQE-UHFFFAOYSA-N 468.918 5.343 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)Cc2ccccc2Cl)c1 3318105 UFNHGERGJBMHMY-UHFFFAOYSA-N 493.028 5.940 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1c[nH]c2ccccc12 3325064 OSNKXZSPWLBVJX-UHFFFAOYSA-N 465.629 5.656 0 40 JKAB O=C(CNc1ccccc1C(=O)NCc1ccccc1)Nc1ccccc1Oc1ccccc1 3345839 OSUZJNUPYHPKRK-UHFFFAOYSA-N 451.526 5.460 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 3348643 GEYIJZDGAJUGMM-FQEVSTJZSA-N 496.592 6.498 0 40 JKAB COC(=O)c1cc(CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)oc1C 3365408 WTWKJCRCAGWMLQ-UHFFFAOYSA-N 454.935 5.079 0 40 JKAB CC1(C)O[C@@](C)(C(O)(c2cccc3ccccc23)c2cccc3ccccc23)CC[C@@H]1C(=O)O 3845842 IQKVYIVECRLDDW-GGXMVOPNSA-N 454.566 6.277 0 40 JKAB biogenic CC(=O)O[C@@H]1C[C@H]2[C@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C[C@]12O 4273509 PXFRNYUNPMSUHK-GCNFCHBJSA-N 460.699 6.333 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4cccc(Cl)c4C)sc3n2)cc1 6246389 WWHFRGDLFNTLOC-UHFFFAOYSA-N 484.024 7.735 0 40 JKAB O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1c(Cl)cc(Cl)cc1Cl 6446985 HQIOHNXIRWIKGO-UHFFFAOYSA-N 468.753 5.159 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)sc2c1CC[C@@H](C)C2 6599740 QUYDNQIYKQTEPU-CYBMUJFWSA-N 457.983 5.449 0 40 JKAB Cn1c(SCc2nc3ccccc3n2Cc2ccccc2)nnc1-c1ccc(C(C)(C)C)cc1 8425184 NTSDVFWXPZVYIT-UHFFFAOYSA-N 467.642 6.470 0 40 JKAB CCCn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(Oc4ccccc4)cc3)nnc12 8589675 ZTUPYTSDIDRPJN-UHFFFAOYSA-N 487.585 5.269 0 40 JKAB O=C(NCCc1ccccc1)/C(=C\C=C\c1ccccc1)NC(=O)c1cccc(Br)c1 8720978 QLOHMHQVVXCENV-WTQCGKSHSA-N 475.386 5.135 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2c(C)cccc2C)CC1=O 8755351 JHUJIHWQTTXVOX-XMMPIXPASA-N 467.613 6.205 0 40 JKAB CCCCOc1cccc(-n2c(N)c(C(=O)NCc3ccc(OC)cc3)c3nc4ccccc4nc32)c1 8871063 SFNKVUIVDRDNMW-UHFFFAOYSA-N 495.583 5.273 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1 8901711 WPLFHLRDJFWROS-UHFFFAOYSA-N 482.378 5.020 0 40 JKAB O=C(Nc1nc2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2s1)c1ccco1 8902741 QXWGWUAONPRNQP-UHFFFAOYSA-N 488.377 6.915 0 40 JKAB CC(C)CCC[C@@H](C)NC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 8918236 QWAVXMZABCWTOS-XBBWARJSSA-N 486.616 5.353 0 40 JKAB biogenic CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1 8951277 MOGQYPHPXALVET-NYHFZMIOSA-N 469.509 5.444 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)cc1 8953009 MQFNSRSVCLXCRJ-UHFFFAOYSA-N 467.497 5.026 0 40 JKAB COc1cc([C@@H]2CC(O)=Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc(OC)c1OC 8994456 CJFYRWYVMKDXQH-FQEVSTJZSA-N 455.514 5.689 0 40 JKAB COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccc(F)cc3Cl)cc2O)cc1OC 9281950 SGEONGCJDJTMER-UHFFFAOYSA-N 454.885 5.838 0 40 JKAB Cn1c(NC(=O)c2ccc(C(C)(C)C)cc2)c(-c2ccc3c(c2)OCO3)c(=O)c2ccccc21 9327876 PYJWKIBBDAWKHX-UHFFFAOYSA-N 454.526 5.484 0 40 JKAB CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccc(C)cc3)oc3ccccc23)n1 9431799 CBZDGPNAMGWLOY-UHFFFAOYSA-N 466.950 5.801 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(C(=O)c5ccccc5)ccc4[nH]3)cc2)cc1 9435051 CFTYRHLNDROJLK-UHFFFAOYSA-N 461.521 6.112 0 40 JKAB COc1cccc2c1OC1(CCC(c3ccccc3)CC1)N1N=C(c3ccc4c(c3)OCO4)C[C@H]21 9462624 BFWMLGUAZBDPRC-CECITJQSSA-N 468.553 6.022 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)c(C)n1C1CC1 9465176 LJMJAXFRFXNVDF-HXUWFJFHSA-N 471.026 5.506 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccccc1CSc1nc2ccccc2[nH]1 9467157 REWXLFARUFNZGW-UHFFFAOYSA-N 464.978 5.186 0 40 JKAB Cc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9486886 LHDQLNPHNUHQIT-JOCHJYFZSA-N 456.498 5.908 0 40 JKAB CCCCn1c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)nnc1[C@@H](CC)N(C)C 9613245 PRUFAIMAYPOHMS-XMMPIXPASA-N 479.694 5.412 0 40 JKAB Brc1ccc(-n2nc(-c3ccccc3)c3cnc4cc5c(cc4c32)OCCO5)cc1 9675902 BJNYZEBCMHLFJU-UHFFFAOYSA-N 458.315 5.774 0 40 JKAB C[C@@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1ccc(OCc2ccccc2)cc1 9714285 GJZNLGZYODUDBT-GOSISDBHSA-N 471.586 5.373 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCc1ccccc1OC(F)(F)F 9802655 YEUCZDOIXLEYIZ-UHFFFAOYSA-N 490.532 5.303 0 40 JKAB CN(c1ccccc1Cl)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3c(s2)CCCC3)c1 10021910 BKACTMQIWFIQMQ-UHFFFAOYSA-N 496.441 5.406 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3cccc(Br)c3)ccc2C)cc1 10314419 ZZYKESCZVVSSOI-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1 11617222 ZWAZSMFNQCIATB-UHFFFAOYSA-N 485.631 5.026 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3nc4ccccc4[nH]3)c(C)c(C)n2C[C@H]2CCCO2)cc1OC 11692103 PWNVTLIZISNFMU-LJQANCHMSA-N 474.561 5.097 0 40 JKAB Cc1c(O[C@H](C(=O)c2ccc(Cl)cc2)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12 11692372 KQHNSDDZIBMQRL-PMERELPUSA-N 480.947 7.425 0 40 JKAB COc1cc(OC)c(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1Cl 12388735 JVVPXKZZABWXQH-UHFFFAOYSA-N 492.988 5.607 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c2n1 12532588 ZSIZYZOQMQGEAY-UHFFFAOYSA-N 464.658 5.935 0 40 JKAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nc(-c2cccs2)nc2ccccc12 12598895 DHBODLQDEBGCRK-UHFFFAOYSA-N 483.018 5.201 0 40 JKAB CCN(CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 12703893 XKKBZOLXPZNEAN-UHFFFAOYSA-N 469.029 5.564 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n(CC(=O)NC4CCCCC4)n3)cc2)cc1 12712204 HPLZXTXOMYKHSG-UHFFFAOYSA-N 493.611 5.622 0 40 JKAB O=C(CNC(=O)c1ccccc1Cl)Nc1ncc(Cc2c(Cl)cccc2Cl)s1 12797107 NVMGKBNGHVYFPP-UHFFFAOYSA-N 454.766 5.063 0 40 JKAB COc1cc2c(c3oc(=O)c(CC(=O)Nc4c(C)cccc4C(C)C)c(C)c13)CCC(C)(C)O2 12902309 ONZWNPNTGCPXFP-UHFFFAOYSA-N 463.574 5.827 0 40 JKAB biogenic CC(C)n1ncc2cc(C(=O)OCC(=O)c3ccc(-c4ccc(Br)cc4)cc3)cnc21 12923728 JFDBDXODDWMJSQ-UHFFFAOYSA-N 478.346 5.481 0 40 JKAB O=C(COC(=O)c1ccccc1F)c1ccc(-n2nncc2-c2cccc(C(F)(F)F)c2)cc1 12998156 AKMNFRZNMHTCKF-UHFFFAOYSA-N 469.394 5.132 0 40 JKAB C[C@@H](OC(=O)c1nn([C@H](C)C(=O)c2ccc(Cl)cc2)c2ccccc12)C(=O)c1ccc(Cl)cc1 13015898 XGNVABJKYLYYNU-HZPDHXFCSA-N 495.362 6.215 0 40 JKAB Cc1cc(C)c(C(=O)COC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)cc1C 13129436 OXRRCIKFVQMZEZ-UHFFFAOYSA-N 466.990 6.073 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)sc2c1CCCC2 13130223 CEOHMXLBVVPSLV-UHFFFAOYSA-N 489.519 6.213 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(Cc2ccccc2)n1C)c1ccccc1 13163855 RZAFFWGASAHBSA-XMMPIXPASA-N 458.587 5.195 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cc(C)ccc2C)c1C 13388562 IVMNBKNDJFYFTB-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB Cc1cc2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C 13498888 AROSIMDYIAPRSY-AZGAKELHSA-N 492.668 5.015 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)[C@H](c2nnnn2C2CCCC2)C(C)C)cc1 13500340 FMVJKEBMYCQMAQ-MHZLTWQESA-N 484.648 5.646 0 40 JKAB Cc1ccc(CN(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 13502294 HRKBOICOEGNJLI-AREMUKBSSA-N 459.565 5.362 0 40 JKAB COc1cc(-c2c/c(=N\c3ccc(Nc4ccccc4)cc3)c3ccccc3o2)cc(OC)c1OC 13593363 CLPOIMPYJDYABW-WGPBWIAQSA-N 478.548 7.102 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1Cl 13892648 KJAGCESKIOIBCN-UHFFFAOYSA-N 483.804 5.159 0 40 JKAB Clc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C[C@@H]2CCCO2)cc1 14140465 AKTXABSYEIBXOZ-SFHVURJKSA-N 453.955 5.120 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccc(C)cc4o3)c2)c1 14270250 PYKMBNVTQQTRGQ-UHFFFAOYSA-N 461.543 5.424 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2c1 14270705 IOAOZWSCZKLTKU-UHFFFAOYSA-N 457.599 6.536 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(C)cc(C)c3o2)c1 14275155 NXMRBBUIHGMSKB-UHFFFAOYSA-N 497.576 6.106 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15010887 DBRHEVJUMJKODC-UHFFFAOYSA-N 482.216 5.340 0 40 JKAB COc1ccc(NC(=O)c2ccc(-n3cccc3)cc2)cc1S(=O)(=O)Nc1ccccc1Cl 15704864 RXOLOBGPLZRENC-UHFFFAOYSA-N 481.961 5.192 0 40 JKAB COc1ccc(-c2csc(/C=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)n2)cc1OC 15910207 GJPKVBAPDTXJCM-UKTHLTGXSA-N 494.012 7.239 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 15913338 RVSJYOPAQCMSAV-UHFFFAOYSA-N 472.994 5.699 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccccc1Cl 15947479 MEZHPBVGMRHYNA-WHEQGISXSA-N 482.989 6.183 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(S[C@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)nc2c1 16035677 GFCZEAXKDZCYBD-GOSISDBHSA-N 497.645 7.153 0 40 JKAB CCOc1cc(/C=C2/S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1F 16161942 TUZYYYIQFJYNPC-QTTRZTASSA-N 478.589 5.965 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2nc3sc4c(c3c(=O)n2CCCN(C)C)CCCC4)c(C)c1 16796272 ZLDUOKQQSSXUEG-GOSISDBHSA-N 498.718 5.025 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C)c(C)c(NS(=O)(=O)c3ccccc3)cc12 16807673 YKTWGIDRGIOVOR-UHFFFAOYSA-N 476.598 5.842 0 40 JKAB CSc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3cccs3)n2)cc1 16975371 MLDFMAJGJHRUFE-UHFFFAOYSA-N 478.624 5.571 0 40 JKAB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCOc1ccccc1OC 18276555 RCDHQQTYLWQDMB-UHFFFAOYSA-N 492.597 5.396 0 40 JKAB CCC[C@@H](C)NC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 19856344 JNMFAJYCNRDONE-HXUWFJFHSA-N 485.049 5.962 0 40 JKAB Clc1ccc(-n2nnnc2[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)cc1 20057999 YLRZZDHERGRQIW-HHHXNRCGSA-N 465.988 6.108 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1Cl 20462128 OXCFPHFKMQTUIU-UHFFFAOYSA-N 455.963 5.940 0 40 JKAB CC(C)C[C@@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 20492837 UDYPQDCJDUOQFM-HNAYVOBHSA-N 457.423 5.052 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cccc3ccccc23)n2c1nc1ccccc12 20801950 ANOVXIQBQKLWGZ-JWQCQUIFSA-N 455.558 5.495 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)C1CCN(C(=O)c2ccc(Br)cc2)CC1 20897375 RRWUZZGGGCFXQD-UHFFFAOYSA-N 456.167 5.247 0 40 JKAB CCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1F 22073665 KMTJEMRSHROSMZ-CBKZDSQWSA-N 472.044 7.151 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccccc1 22274956 RNGCBKZOMXEFNO-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(C)cc(C)c4)cc3)nc2c1 22564586 VBXOPIPKJYHUKU-SFHVURJKSA-N 457.599 6.752 0 40 JKAB Cc1ccc(Cl)c([C@@H](C)C(=O)Nn2c(=S)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)c1 22706201 VHACEZRAURPVPB-CYBMUJFWSA-N 470.019 5.932 0 40 JKAB O=C(COc1ccc(Br)cc1Cl)Nc1nnc(SCc2ccccc2)s1 23121343 SRJFAZNEQZUUFM-UHFFFAOYSA-N 470.801 5.264 0 40 JKAB Cc1sc2nc(SCc3cc(-c4ccc(Cl)cc4)no3)[nH]c(=O)c2c1-c1ccccc1 24747875 UQBZAAUXBBAEKF-UHFFFAOYSA-N 465.987 6.561 0 40 JKAB CCCOP(=O)(OCCC)[C@@H](NC(=O)c1ccc(Br)cc1)c1ccccc1 26779847 RQHNDOWWRNWYLP-HXUWFJFHSA-N 454.301 5.924 0 40 JKAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1oc2ccccc2c1COc1cccc(Cl)c1 28166502 GXLOKHWWMBGOIM-UHFFFAOYSA-N 492.959 7.104 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 32116480 MFXLYWISXSJVHF-CQSZACIVSA-N 481.346 6.393 0 40 JKAB CCN(C(=O)COc1ccc(C(C)(C)C)cc1)[C@@H](c1ccc(OC)cc1)c1c[nH]c2ccccc12 32622412 MJPSCSWGHJASBX-LJAQVGFWSA-N 470.613 6.491 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)CSc1nc(NC(=O)c2ccccc2)c2c(C)c(C)oc2n1 32908114 QQFVCQPRMUNLNQ-INIZCTEOSA-N 490.585 5.070 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)c1ccc(Br)s1 32939924 VCPFHQYVEBOUFC-AWEZNQCLSA-N 498.855 5.577 0 40 JKAB CCOc1ccc(-c2noc(CSc3ccc(-c4cccc(Cl)c4)nn3)n2)cc1OC 33021934 XWVBNNUPVWVWMG-UHFFFAOYSA-N 454.939 5.547 0 40 JKAB O=C(N/C(=C/c1ccccc1)[P@](=O)(NCc1ccccc1)c1ccccc1)c1ccccc1 33445701 ZTXZCBUVQLSKPX-LNAZBPSHSA-N 452.494 5.808 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccccc1 33637203 KNYVHONMLVUVDC-UHFFFAOYSA-N 493.772 6.534 0 40 JKAB O=C(O)c1cc(Cl)cc2c1N[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1[C@@H]2[C@H]2CC[C@@H]1C2 33821672 RDFIXTNXKOUBJW-RTYOBAMCSA-N 489.843 7.372 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(NCc1ccccc1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 34387968 IHRMUTXAWUQZGN-VDWZHZJQSA-N 463.643 7.839 0 40 JKAB COc1ccccc1NC(=O)Cc1noc(COC(=O)c2sc3cc(Cl)ccc3c2Cl)n1 35363171 MMRXNMKAYPBXQS-UHFFFAOYSA-N 492.340 5.138 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Br)cc3)cnc2SCC(=O)N2CCCCC2)cc1 44086625 FIXVXMGAZILBBT-UHFFFAOYSA-N 470.436 5.715 0 40 JKAB COC(=O)COc1cc(-c2ccc(OC)cc2)nc2ccc(NC(=O)c3ccc(C)cc3)cc12 44167127 NNRGOEREIXMYEY-UHFFFAOYSA-N 456.498 5.023 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)cc1C 44902095 LGTMBVRRVZHWBC-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C)c(I)c(C)c2)cc1Br 57316124 JWHYTHDPKVMPDG-UHFFFAOYSA-N 474.136 5.322 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 59435651 FAWJCAZZJPAMJO-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1 62588292 AMPNDCJFCHLMCF-RSXGOPAZSA-N 475.386 5.619 0 40 JKAB CSc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1 64558239 KADGYWZIQYFQCZ-XMMPIXPASA-N 493.650 6.172 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nc3ccsc3c2=O)c1 67216849 OKBBRNQQVRLYJM-UHFFFAOYSA-N 478.624 5.405 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3Cl)nc3ccsc3c2=O)c(C)c1 67217378 HQGUDQGBQAWWKD-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB CC[C@H](Sc1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1)C(=O)Nc1ccccc1OC 67335223 MIMNEVNWMAUCPO-NRFANRHFSA-N 495.626 5.033 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)c(C)c2)c1 67689993 FLBUOGDADAGTDM-UHFFFAOYSA-N 481.668 5.576 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)N(C)c3cccc(Cl)c3)nc3ccsc3c2=O)cc1C 67690013 YPDLQEGTRKUWMX-UHFFFAOYSA-N 484.046 5.532 0 40 JKAB Cc1cc(C)c(CSc2nc3ccsc3c(=O)n2Cc2ccc3c(c2)OCO3)c(C)c1 71327604 UFGBRJQAXYARNY-UHFFFAOYSA-N 450.585 5.453 0 40 JKAB CC(C)(C)OC(=O)N(c1ccccc1)c1ncccc1[C@H]1CCCCN1C(=O)OCc1ccccc1 72215893 ZKNJOWRITNTSLT-RUZDIDTESA-N 487.600 7.019 0 40 JKAB COc1ccccc1[C@H]1CC(c2c(-c3ccc(C)cc3)c3ccccc3[nH]c2=O)=NN1C(C)=O 72314661 LUJNFRXQCOCCFL-XMMPIXPASA-N 451.526 5.210 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)c3cccc(Cl)c3)c(Cl)nc2c1 89669216 WIVOPTRFZATKCS-VWLOTQADSA-N 490.390 6.850 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccccc1Cl 95945186 HXZMDCQROIPWPJ-HSZRJFAPSA-N 490.390 6.590 0 40 JKAB Brc1ccc(/N=c2\c(=N/c3ccc(Br)cc3)c3cccc4cccc2c43)cc1 100184231 LBZCUICEATWHTG-JTFGNLGHSA-N 490.198 6.858 0 40 JKAB CC[C@H](C)c1ccc([C@H](C)NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 102444364 ZYNNNDGUBJAXQM-DFDXLYTESA-N 485.470 5.727 0 40 JKAB CCOc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)ccc1OCc1ccccc1 105688952 MSANLXPMQZCFGE-FUFSCUOVSA-N 482.605 6.968 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1OCC 106704199 GMHSLPCSXYABPV-UNOMPAQXSA-N 476.392 5.791 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OC(F)F 106721943 PFXKHQGLPWDQOU-YVLHZVERSA-N 484.318 5.686 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1ccccc1Cl 214122317 YTLFUBUNARHKBN-YBFXNURJSA-N 474.763 6.599 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2c(F)cccc2Cl)C1=O 215111620 HRHNCUUHLGYALE-RQZCQDPDSA-N 470.747 5.877 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 222480612 ZAPSQDMPJMAIGP-RUZDIDTESA-N 479.020 5.030 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222535279 WDRLKERGEKAERV-GDLZYMKVSA-N 486.656 5.403 0 40 JKAB COC(=O)c1cn(C(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c2ccccc12 222629224 ZJWFYDDKAWLOPJ-UHFFFAOYSA-N 466.581 5.571 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 222740397 COFKEXRHVRCJBI-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccc3ccccc23)cc1 222842990 XYEIDOFRWHNNAU-UHFFFAOYSA-N 479.001 5.389 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 222916313 AUMKWOFIQSONDR-KRWDZBQOSA-N 473.375 5.409 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c1 222974148 GSLOCAINEPIEAK-GOSISDBHSA-N 479.448 5.629 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223044149 HDNAGBBFGLJFSM-MHZLTWQESA-N 476.642 5.413 0 40 JKAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223208239 VCXCPQQKRIBINQ-HHHXNRCGSA-N 460.593 5.315 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 223260406 QNXDJGCGZXWSHY-RLWLMLJZSA-N 495.088 5.987 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 223267467 PQQSHYYKWRAEIE-HSZRJFAPSA-N 452.639 5.393 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 223285368 ZMEPJZUYQMGPJJ-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2ccc(Cl)cc2C)cc1 223411183 IHZMLIWQXGWWPR-QFIPXVFZSA-N 499.076 5.955 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1C 223480431 LRZGMXVLKIVAPX-JKSUJKDBSA-N 490.975 5.316 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)(C)C)ccc2C)c1 223689594 YCLXTSGGUZJUNX-UHFFFAOYSA-N 480.630 5.211 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223868139 GBFOBSXCOXQSEA-FQEVSTJZSA-N 456.627 5.152 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2C)c(C)c1 223971320 DSXWGSNINWMIKR-UHFFFAOYSA-N 456.995 5.039 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1OCC 223972424 NCLFUVNRCAAFHN-IBZADVPGSA-N 478.614 5.502 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 224216936 MKJVZZJNDOFGNX-DNQXCXABSA-N 480.420 7.134 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 224245620 SLOMINNWRUHZDC-SANMLTNESA-N 495.088 5.740 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1C 224289075 OJVMXRWXRBZHQM-MHZLTWQESA-N 492.660 5.534 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1 224376948 CKHJXUFXZNSSBN-QGZVFWFLSA-N 465.421 5.124 0 40 JKAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224474130 ZPYQKUGWHULCOH-PKTZIBPZSA-N 474.973 5.401 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224477385 VTKXTDVJTHNEFS-GOTSBHOMSA-N 475.957 5.870 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 224559550 HAGZLHFIULMMHG-MHZLTWQESA-N 464.650 5.617 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccccc2)o1 224579803 VOCPWJJMTSYGCG-BJKOFHAPSA-N 459.596 6.012 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1COc1cccc2ccccc12 224633371 MTOKBCYMOWDTQM-UHFFFAOYSA-N 455.510 5.856 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(C(C)(C)C)cc1)[C@H](C)C(=O)NC1CCCCC1 224696345 KELSMYZSXFGHCB-JOCHJYFZSA-N 464.650 5.538 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224706391 HQHXIWJAGRBQCS-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 224774825 VDEZXHCOQLVIEF-NRFANRHFSA-N 485.839 5.605 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccccc2C(F)(F)F)S(C)(=O)=O)cc1 224783720 JDENJGZWDOEARN-GOSISDBHSA-N 484.584 5.618 0 40 JKAB COc1ccc2c(c1)[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1)CC(C)(C)O2 224857346 WUJOQPGDNJYUKD-UAPYWLNTSA-N 476.598 5.255 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224958712 HORMOWZAGPKNDN-MHZLTWQESA-N 492.660 5.532 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)nc1 225337630 SYTSDFJTNZTDPO-UIOOFZCWSA-N 469.614 5.540 0 40 JKAB Fc1cc(Br)ccc1NC(=S)NCCSCc1ccc(Cl)cc1Cl 225341871 OKMLCQKQJASMTN-UHFFFAOYSA-N 468.244 6.115 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225372452 ZZTKSGDQIUCATQ-VWLOTQADSA-N 485.068 5.634 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F 225415555 UIBPNNVOPJBTCX-MUUNZHRXSA-N 490.594 5.596 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 225515120 QVTIDOXPKDXTAD-OFNKIYASSA-N 459.030 5.366 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)cc1C 225534886 VKZZMMDOQKZPGO-WUFINQPMSA-N 495.652 5.490 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1Cl 225614568 XMISARPBPOVPIO-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 225659070 LUTVFDRAYBPGRS-KRWDZBQOSA-N 467.462 5.665 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225687364 KHRHAMMPQXPHIC-OPAMFIHVSA-N 499.866 6.056 0 40 JKAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc2ccccc12 225714585 XPSFHTFYNDOQHL-IZZNHLLZSA-N 469.614 5.058 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 225746914 FQMZMOZDLACWJA-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225967854 DNCZCPYYCQQKHW-WOJBJXKFSA-N 484.689 5.008 0 40 JKAB O=C(N1CCC[C@@H](Cc2cnc3ccccc3c2)CC1)C1(Cc2ccccc2F)CCOCC1 257241871 HZZMGXVGFBQNCL-JOCHJYFZSA-N 460.593 5.585 0 40 JKAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCCN4[C@@H](C)CCC[C@@H]4C)CCOCC3)c2)c1 257292081 QJWZJOGMNFWYFS-UIOOFZCWSA-N 476.705 6.079 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H](c2ccn(-c3ccccc3)n2)[C@H](c2cccc(F)c2)N1 257309844 UCPUHEXPFMGBJT-FAFZUEHYSA-N 484.619 5.283 0 40 JKAB Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4cccc(Cn5ccnc5C)c4)C3)n2)c1 257314581 UXPHGMFFECRMJS-DEOSSOPVSA-N 467.573 5.150 0 40 JKAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@@H](c2cccc(Oc3cccc(F)c3)n2)C1 257317474 VJWNGAYNORILGF-JOCHJYFZSA-N 456.521 5.278 0 40 JKAB Cc1sc(NC(=O)CN2CC[C@@]3(CCCO3)[C@@H](OCc3ccccc3)C2)nc1-c1ccc(F)cc1 257334045 YEIGJCZCWLXLGX-HOFKKMOUSA-N 495.620 5.036 0 40 JKAB CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NC[C@H](C)c2ccccc2)S1(=O)=O 260844170 GEYZASJBIHZZGX-SFHVURJKSA-N 481.017 5.189 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408587005 AUPZCGJXJBIPHI-KRWDZBQOSA-N 496.938 5.551 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2ccc(Cl)cc2)cc1 408617586 HFJSXRITIFUZGF-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc54)o3)cc2)c1 408618651 KXYLMUJHDWVPBP-UHFFFAOYSA-N 470.550 6.256 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408643562 PSYNZNCXBUBANR-SECBINFHSA-N 462.558 5.401 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)ccc2C)cc1 408644078 DNBQYMJNNJVWBD-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nc2-c2ccc(F)cc2)c1 408698314 PBSBBKPYQVWZHK-UHFFFAOYSA-N 493.380 6.520 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(Br)cc2)cc1 408700002 YFPUJZWJXAZZBO-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cccc(C)c2C)cc1 409027242 BORBLNDZHQRSKI-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)C1=O 409055934 DKRISZXGLALVNH-ONUIUJJFSA-N 467.546 6.668 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 409067343 XRXYNSZEEOUVCB-UHFFFAOYSA-N 488.031 5.208 0 40 JKAB Cc1cccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)c1 409115281 LMGQCWKYDOZESL-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB CCOc1ccc(NCc2cc(I)c(OCc3ccccc3)c(OC)c2)cc1 409120631 UWZKSFRDBJTWBD-UHFFFAOYSA-N 489.353 5.890 0 40 JKAB Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(Br)c(C)c4)o3)C2=O)cc1 409133676 MFXOHVYAEZBRCK-UUYOSTAYSA-N 496.382 6.245 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)o1 409158654 UIUYTEOMNMUPSB-CIAFOILYSA-N 496.972 5.900 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccccc2C(F)(F)F)cc1 409177132 BPRCPROKHIGIRW-MHZLTWQESA-N 472.510 7.380 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc(Cl)c1OC 409366749 VPKLYMBSHOVWOQ-NDENLUEZSA-N 482.945 5.185 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409388463 JFFSQFJZLOTDQZ-UHFFFAOYSA-N 494.657 5.797 0 40 JKAB CC(C)(C)C(=O)N1CCC[C@H](C(=O)C(c2nc3ccccc3s2)c2nc3ccccc3s2)C1 510379898 WBICAAWEMTZRJU-INIZCTEOSA-N 477.655 5.892 0 40 JKAB COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C 575628988 CVPGTSZIDQGGGX-GHNMDSFBSA-N 488.709 6.325 0 40 JKAB C[C@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1 585266273 FKJQXIMYIWXPEP-SANMLTNESA-N 484.379 5.657 0 40 JKAB CC(C)c1ccc(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4ccccc4F)C[C@H]3C(C)C)c2)cc1 585292342 HSPTZARENWSGRZ-IBFLQGPHSA-N 489.631 7.484 0 40 JKAB CCCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(OCC)cc2)cc1F 606422418 ZDWNTWNOFPGUOJ-UHFFFAOYSA-N 487.575 6.186 0 40 JKAB COc1ccc(C(=O)N2CCCCCC2)cc1N1CC(O)=C(c2nc(-c3ccccc3)cs2)C1=N 1547204203 PPUQKTWEOVXZLA-UHFFFAOYSA-N 488.613 5.601 0 40 JKAB CCn1cc(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 1775966550 KSPUMDZPNCYQDF-UHFFFAOYSA-N 461.606 6.640 0 40 JKAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1cc3c(C)cccc3[nH]1)[C@H]2Cc1ccccc1 2037845921 HSBPVDIRNCBNEF-AFBVCZJXSA-N 455.602 5.092 0 40 JKAB CCOc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc5ccccc5c4)coc3c2)cc1 646399 AIYXIYKHUPFEQQ-UHFFFAOYSA-N 481.504 6.155 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1cc2cccc(OC)c2o1 687537 JSNOAEJBWJOCHT-UHFFFAOYSA-N 456.955 5.412 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(CNc2ccc(C)c(Cl)c2)n1-c1ccccc1 925344 KBZTUGKSAMHYGA-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(OCc3ccccc3)cc2)n2ncnc2N1 954677 JZLAWAOHIUKXDL-RUZDIDTESA-N 451.530 5.093 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccc(F)cc1 1302942 MXXMWMNWQYSCTJ-QFIPXVFZSA-N 499.970 5.192 0 40 JKAB Cc1ccc(-n2ncc3c(SCC(=O)N(c4ccccc4)c4ccccc4)ncnc32)cc1 1346386 RWTXXNPDTHPHQO-UHFFFAOYSA-N 451.555 5.581 0 40 JKAB CC(=O)Nc1c(Br)cc2c(c1Br)C(=O)c1cc(Br)ccc1-2 1697048 FGSSLRVFBWXBBB-UHFFFAOYSA-N 473.946 5.144 0 40 JKAB O=C(Oc1cccc2cccnc12)c1cc(-c2ccc(Br)cc2)nc2ccccc12 1812670 LPOHWJHEBUJHEZ-UHFFFAOYSA-N 455.311 6.432 0 40 JKAB COc1cc([C@@H]2Nc3ccc(Cl)cc3[C@H](c3ccccc3)O2)cc(Br)c1OC 1820636 AGQWTHPBLXQOFQ-RBBKRZOGSA-N 460.755 6.350 0 40 JKAB O=C1c2ccccc2N[C@]2(C(=O)N(C/C=C/c3ccccc3)c3ccccc32)N1Cc1ccccc1 2170819 YBNCSEWPXDNEQH-IFQLAXCMSA-N 471.560 5.668 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1 2218700 LMDBOWSKPWTFSV-UHFFFAOYSA-N 473.385 5.932 0 40 JKAB CSc1nc(SCC(=O)N[C@@H](C)CCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3 2245969 AHTBJMGNSKWSMQ-HNNXBMFYSA-N 487.716 5.494 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCCC3 2271021 DMXSJHPBUBSLSH-UHFFFAOYSA-N 486.659 5.550 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)sc1C 2333604 TXPDINCKEAPAJA-GOSISDBHSA-N 457.338 5.923 0 40 JKAB Clc1cccc(-c2nnc(SCc3ccc(Br)cc3)n2Cc2ccco2)c1 2346032 GCVBTLPEOYIRBX-UHFFFAOYSA-N 460.784 6.295 0 40 JKAB CC(C)CO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(Cl)cc1 2403468 MDQWZOGBIBFWTL-VVFBEHOQSA-N 456.954 6.793 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2414618 QULCLXMUVZCWSJ-UHFFFAOYSA-N 460.917 5.202 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Cl)c(Cl)c1)N(C[C@@H]1CCCO1)C3=O 2421360 IFDLMBCFZGQDQG-BTYIYWSLSA-N 458.341 5.441 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(Cl)cc2)cc1 2449548 YSMPMCBMVXZXKD-UHFFFAOYSA-N 479.005 5.890 0 40 JKAB COc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccc(C)cc2)cc1 2453050 CTHIDKGUEWDPPM-UHFFFAOYSA-N 456.398 6.850 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2-c2ccc(Cl)cc2)cc1 2626990 WDKHHVZKSYRRSU-UHFFFAOYSA-N 492.988 5.033 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cnc(Cl)c(Cl)c2)c1 2640055 XBEIATQKNIMUKN-UHFFFAOYSA-N 454.235 5.912 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4C)c3N2)cc1OC 3012550 LEIYTKVWJWPMAI-YLJYHZDGSA-N 460.456 5.121 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCc4nc5ccccc5s4)nc3c2)cc1 3254950 FTPABHSKELYNLX-UHFFFAOYSA-N 483.596 5.539 0 40 JKAB CCc1ccc(-n2c(SCC(=O)N(Cc3ccccc3)C(C)(C)C)nc3ccccc3c2=O)cc1 3309116 LSAQXXBLASZZPV-UHFFFAOYSA-N 485.653 5.868 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c2ccccc21 3351711 DBGBFUPDVIDQDA-UHFFFAOYSA-N 486.527 6.693 0 40 JKAB COc1ccccc1N(C(=O)/C=C/c1ccco1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1 3405940 CZQDJYRGMRSTQB-ISLYRVAYSA-N 478.573 7.457 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 3426517 TXXVPPIEEHLVJR-MBSDFSHPSA-N 492.645 5.265 0 40 JKAB CCCCCc1ccc(-c2ccc(-c3noc(-c4ccc(OC(=O)c5ccccc5)cc4)n3)cc2)cc1 3584791 UUMDOLSNWVPAMO-UHFFFAOYSA-N 488.587 8.023 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1 4122814 HUQQZIJGPDQDJN-UHFFFAOYSA-N 499.998 6.123 0 40 JKAB CCCCCC(=O)Oc1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 4175650 GDOPZQDHJZSBQR-UHFFFAOYSA-N 475.155 6.587 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC[C@@H]2C4=CC(C)(C)CC[C@]4(C)CC[C@@]23C)C1(C)C 5731932 FKMDSFSBFAGDCK-HGXIPPFVSA-N 468.766 8.740 0 40 JKAB CCC(C)(C)c1ccc(OCCOCCNC(=O)c2ccc3ccccc3c2O)c(C(C)(C)CC)c1 6462319 KNMJARDMPNZKNW-UHFFFAOYSA-N 491.672 6.746 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)c4cccc5c(Br)cccc45)ccc3O)nc2c1 6860405 VEEHIXLTXASEQX-UHFFFAOYSA-N 487.353 6.931 0 40 JKAB CCc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3cc(C)c(Br)c(C)c3)c2c1 8383323 MMROPJAHBMDXOF-UHFFFAOYSA-N 459.387 7.096 0 40 JKAB FC(F)(F)c1cccc(N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2Cl)c1 8427284 UVIAAXMMKXIUGJ-OAQYLSRUSA-N 479.727 7.477 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc(Cl)c(NC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c2)c1 8452527 CTCJYIZZMUYSLF-FQEVSTJZSA-N 463.021 7.150 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nccn2-c2cccc(C)c2)cc1 8723399 UQVZUASQCIUETI-UHFFFAOYSA-N 472.570 5.172 0 40 JKAB CCOc1ccc(-n2c(CNC(=O)c3ccc(OC)cc3)nnc2SCc2ccc(F)cc2)cc1 8793330 SPDLMLPZWMABFC-UHFFFAOYSA-N 492.576 5.036 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)C(=O)Nc1ccc2c(c1)OCO2 8825398 ZWICMIRUJYPUFK-AWEZNQCLSA-N 496.951 5.575 0 40 JKAB CCOC(=O)c1c2ccc(OCc3c(C(=O)c4ccccc4)oc4ccccc34)cc2n2ccccc12 8855454 YGUYHRSOKDEALR-UHFFFAOYSA-N 489.527 6.825 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)N[C@H](C)CCCC(C)C)c3nc4ccccc4nc32)cc1OC 8871082 YOKQRNFRZYJTTN-QGZVFWFLSA-N 475.593 5.118 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1Cl 8899395 XCNQOTZQBXQDLZ-UHFFFAOYSA-N 475.759 7.089 0 40 JKAB CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccccc2C)c2cc(Br)ccc21 8914766 FXGWRPWXNZTUDW-HKWRFOASSA-N 486.369 5.364 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1 8915768 JYYUKFOXFBOGDR-UHFFFAOYSA-N 467.477 5.730 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc2c(c1)CCCC2 8922806 ZVORBQFWYRXTKA-HHHXNRCGSA-N 480.391 5.880 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1c(Cl)cccc1Cl 9059402 KCZFDICWDLWTAU-UHFFFAOYSA-N 484.330 6.299 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1ccc(Cl)c(Cl)c1 9059456 YPHKZBRBFVHFLS-UHFFFAOYSA-N 484.330 6.299 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1 9062162 HVVNFKYCVWRNMX-OVCLIPMQSA-N 460.946 5.763 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)ccc3O)oc2c1 9064894 KTFYLRQLZLOYNP-UHFFFAOYSA-N 461.543 5.423 0 40 JKAB Cc1nn(-c2ccccc2)c(N)c1C(c1ccc(F)cc1)c1c(C)nn(-c2ccccc2)c1N 9097090 KEDAPKGZNFBEMQ-UHFFFAOYSA-N 452.537 5.159 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(-c2nc3ncccc3o2)cc1 9192377 DKSUFXFCMJLKIU-ACCUITESSA-N 476.319 7.109 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 9274351 MBLKFTOEZSDJKM-UHFFFAOYSA-N 492.409 5.493 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(Cl)c3)nnc2-c2cccc(C)c2)cc1 9309388 QKFRNHJZCDLMBG-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB COc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc(C(C)C)cc3)n3ccccc23)c(OC)c1 9316726 XDZIUUGNDNGOHX-UHFFFAOYSA-N 457.530 5.145 0 40 JKAB O=C(Nc1cc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)ccc1Cl)c1cccs1 9349153 PCUOLPCCDVBHOZ-INIZCTEOSA-N 498.029 6.089 0 40 JKAB CC(=O)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N21 9359250 ZHIGVMDVLHQGDB-HQQJGFCBSA-N 486.930 5.041 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP1(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1 9494618 ILNDRNPLRNSGRF-FPUALCIBSA-N 486.548 9.017 0 40 JKAB O=C(NC[C@H](c1cccs1)c1c[nH]c2ccccc12)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9536900 PPEXQXFERCYVGI-XXBNENTESA-N 492.044 5.683 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 9632821 MDXRKOHTCFOUKA-UHFFFAOYSA-N 489.622 5.259 0 40 JKAB C[C@@H](NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)c1nc2ccccc2n1C(F)F 9910854 ABRBFAHQXXJKNO-MRXNPFEDSA-N 477.540 5.896 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)c1ccccc1OC 10001456 JKLYAVPXGCRVLA-XSFVSMFZSA-N 477.900 5.311 0 40 JKAB CCCCOc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc(Br)cc2)cc1 10013859 VKXNCKMKKUHLQY-IBGZPJMESA-N 456.427 5.064 0 40 JKAB COc1ccc(Nc2nc(NCC(=O)Nc3cc(C)cc(C)c3)nc(Nc3ccc(OC)cc3)n2)cc1 10059914 VKJXRKGVDIJNQG-UHFFFAOYSA-N 499.575 5.043 0 40 JKAB COc1cc(C(=O)Oc2ccc(-c3ccc(Oc4ccccc4)cc3)nn2)cc(OC)c1OC 10127746 GHOQPHYXQCFEPD-UHFFFAOYSA-N 458.470 5.181 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(Br)c(Cl)c1 10328457 SKXCRQXBCXCANV-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB COc1ccc(/N=c2\oc3ccc(Cl)cc3cc2S(=O)(=O)c2ccc(C)cc2)c(OC)c1 12437374 VFNUPRJBQRLLSA-LCUIJRPUSA-N 469.946 5.477 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3ccc(F)cc3)(N3CCCCC3)C(C)(C)C)ccc21 12524738 CBSNHRLJSQFSIO-UUWRZZSWSA-N 475.592 8.311 0 40 JKAB O=C1/C(=C\Nc2ccccc2N2CCCCC2)c2ccccc2C(=O)N1c1ccccc1Cl 12546858 RRTDBIGAUKGNGX-UZYVYHOESA-N 457.961 5.970 0 40 JKAB O=C(Cc1c(F)cccc1Cl)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 12567912 KXDMGMAZFCCCDP-UHFFFAOYSA-N 464.722 5.025 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 12650762 UVDIUDFKCJQWFN-UHFFFAOYSA-N 484.641 6.431 0 40 JKAB COCc1c(C(=O)OCC(=O)N2CC[C@@H](C)Sc3ccccc32)sc2cccc(F)c12 12908156 UYNBBFKDBNGOHA-CQSZACIVSA-N 459.564 5.261 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)[C@H]1COc2ccccc2O1 12980883 VNTJZXSYICBPPU-GOSISDBHSA-N 488.359 5.133 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)c1cc2cc(Cl)ccc2o1 12987506 XTOHZNGGEAILRJ-SFHVURJKSA-N 471.941 5.638 0 40 JKAB CCc1cccc2c(C(=O)[C@H](OC(=O)CSc3nc(C)cc(C)n3)c3ccccc3)c[nH]c12 13096600 JIPCDXCNMQJDPN-RUZDIDTESA-N 459.571 5.397 0 40 JKAB O=C(NC1CCCC1)[C@H](c1cccs1)N(CCc1ccccc1)C(=O)Cc1cccs1 13497648 QWQYFXPCKNXQFT-DEOSSOPVSA-N 452.645 5.224 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(C)cc2)C(=O)Cc2cccs2)c1 13497950 DNYKLYYGRJJNPR-MHZLTWQESA-N 476.642 5.437 0 40 JKAB CCOC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13498367 ZRWJLASRGITMCX-AREMUKBSSA-N 490.625 5.301 0 40 JKAB COc1ccc2cc(CN(Cc3cccs3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498726 RBLIPRZPDVWICB-DEOSSOPVSA-N 492.649 5.099 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500588 XVCGLINRVZSSLO-XMMPIXPASA-N 464.658 5.418 0 40 JKAB Cc1ccc(N(C(=O)CCC(=O)Nc2ccccn2)[C@H](C(=O)NC(C)C)c2ccc(Cl)cc2)cc1 13501376 LZPRQYJKTMWRQE-SANMLTNESA-N 493.007 5.061 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(F)c2)cc1OC 13502229 SIIIARSSGLXKGT-AREMUKBSSA-N 491.563 5.075 0 40 JKAB O=C(Nc1nnc(COc2ccc(C3CCCCC3)cc2)s1)Nc1ccc(Cl)cc1Cl 13552979 QLZXDPABVVHIKK-UHFFFAOYSA-N 477.417 7.116 0 40 JKAB Cc1ccsc1-c1nnc(S[C@H](C)C(=O)c2ccc3c(c2)CC(=O)N3)nc1-c1sccc1C 13566498 LQWYBBPRDNFNNT-CQSZACIVSA-N 492.651 5.804 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)NCc4ccccc4)cc3c2)S(C)(=O)=O)cc1 13584121 NELUSDCAQGMEJE-UHFFFAOYSA-N 464.612 5.106 0 40 JKAB COc1ccc(-c2c/c(=N\c3ccc4c(c3)OCO4)c3cc(OC(=O)c4ccco4)ccc3o2)cc1 13607236 SEXZCKHEXGPSCO-QUPMIFSKSA-N 481.460 5.882 0 40 JKAB C[C@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1 13648707 JGHMIYOBNRTYCX-FQEVSTJZSA-N 464.631 5.441 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2Cl)n1C 13870649 WRNMNGPCBDMLIV-ZDUSSCGKSA-N 451.379 5.301 0 40 JKAB Cc1ccnc(O[C@@H](C(=O)O)[C@@](SCc2ccccc2)(c2ccccc2)c2ccc(F)cc2)n1 13943612 XEIWZNDIXNFDDV-RPLLCQBOSA-N 474.557 5.633 0 40 JKAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 14088070 CGLJZPHBPNVPQK-UHFFFAOYSA-N 457.770 5.085 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(C)Cc2ccc(Br)cc2)cs1 14095486 YRKBCLMJYVDJTQ-OUKQBFOZSA-N 470.392 5.262 0 40 JKAB COc1ccc([C@@H](NC(=O)CN[C@@H](C)c2ccccc2Br)c2ccccc2)cc1 14138665 RICLYWOPPCNCEX-XDHUDOTRSA-N 453.380 5.014 0 40 JKAB O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1cccc2c(Cl)cccc12 14272135 KSRWJVSIYQUENY-UHFFFAOYSA-N 467.739 7.861 0 40 JKAB COc1cc(NC(=O)COc2cc(C)c(Cl)c(C)c2)ccc1NC(=O)c1ccccc1Cl 14273030 HBLJAJRQQLGAOQ-UHFFFAOYSA-N 473.356 5.889 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCc1nnc(-c2ccccc2)o1 14736038 KFNRIQRGZDXPTJ-UHFFFAOYSA-N 451.482 5.730 0 40 JKAB CCOc1ccccc1[C@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 15953839 HBFIYIAJGVUIPX-OTIPEUKFSA-N 495.616 5.019 0 40 JKAB biogenic Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N1CC(=O)Nc2ccccc21 15980576 RYRAZXCHUDUZCX-UHFFFAOYSA-N 489.000 5.579 0 40 JKAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12 16042362 QPKUWIOBTNWIKZ-BVZFJXPGSA-N 493.600 5.845 0 40 JKAB biogenic O=C(NC(=S)N(c1ccccc1)c1ccc2ccccc2c1)c1ccccc1Br 16487876 APBTYOLFZCTMHR-UHFFFAOYSA-N 461.384 6.455 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc(OCc3ccc(F)cc3)c2)n2ncnc2N1 17086291 QGQOWYMTIJZVNR-RUZDIDTESA-N 469.520 5.232 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2cccc(Br)c2)N2CCOCC2)c1C 19938412 PBVZDPPCFACHBA-FQEVSTJZSA-N 475.408 5.394 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccccc2OCC(=O)Nc2ccc3c4c(cccc24)CC3)c(C)c1 20344445 VNASQHRQVGOMLJ-UHFFFAOYSA-N 464.565 6.133 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl)NCCCc1ccccc1 20561974 CGBTVDQHSACCSP-UHFFFAOYSA-N 484.046 5.001 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCC[C@@H](c2nc3ccccc3s2)C1 20727116 QATBSUGUSYASKQ-XCLFUZPHSA-N 470.392 5.545 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 20745234 XZRBMOSZYWNSAB-IBGZPJMESA-N 483.193 5.185 0 40 JKAB Cc1cc2nc(Nc3nc(C)c(Cc4ccc(Br)cc4)c(=O)[nH]3)nc(C)c2cc1C 20797937 SNEDEPRUOQBPOD-UHFFFAOYSA-N 464.367 5.044 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)cc1 21578959 JWNBOGYBIAHFAX-UHFFFAOYSA-N 459.571 5.946 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc2oc(-c3ccccc3)nc2c1 22432749 IIPKDIAVSHGJGH-UHFFFAOYSA-N 451.320 6.053 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 22521898 IPPXIBABDMYJBA-QHCPKHFHSA-N 487.021 5.862 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(OCC)c(Br)c3)cc2s1 22569732 CEYGWQKBFKOJKW-UHFFFAOYSA-N 462.369 5.448 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccc(C)cc2)cc1 22708031 LHIRBBSIGCDCFI-UHFFFAOYSA-N 472.368 6.091 0 40 JKAB Cc1cccc(NC(=S)N[C@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3)CC2)c1C 23182381 XCYJSGVPIHWUHR-BWKNWUBXSA-N 464.704 5.603 0 40 JKAB C[C@@H](NC(=S)Nc1cccc(F)c1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182518 RPBBDKIIFWELDS-HXOBKFHXSA-N 472.630 5.265 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1OCc1ccccn1 24450970 DGXXQQXKKDBPSD-UHFFFAOYSA-N 471.479 5.541 0 40 JKAB CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(C(F)(F)F)ccc4N4CCCC[C@@H]43)C2=O)cc1 25185021 LEVSHXINBLYZBU-RDGATRHJSA-N 485.506 5.206 0 40 JKAB CCCCC1=N[C@H]2Sc3c(SCc4ccc(Cl)cc4Cl)ncnc3[C@H]2C2=C1CCC2 26464373 AVXDPLOFTBECEZ-KNQAVFIVSA-N 476.498 7.716 0 40 JKAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)N1N=C(c2ccco2)C[C@@H]1c1cccs1 30965286 CLABKLSJPNOBER-RBUKOAKNSA-N 462.600 5.466 0 40 JKAB O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 32115744 MGFUDSNHDWBCHR-UHFFFAOYSA-N 457.338 6.820 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1ccc2ccccc2c1 33626136 SBJBGAMMNPUTMA-QQXSKIMKSA-N 469.537 6.794 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc(Cl)c1OCC 34856658 XFVSFENSRIGTMF-ZDLGFXPLSA-N 486.804 6.681 0 40 JKAB CCc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccc(C(=O)OC)o4)C3=O)c2C)cc1 34869071 FVTPWDJEXVNXNV-LPYMAVHISA-N 464.543 5.273 0 40 JKAB CC(=O)Nc1ccc(NC2=NC(=O)/C(=C\c3ccccc3OCc3ccccc3Cl)S2)cc1 35042598 AZEFMZLNQSEQOW-OEAKJJBVSA-N 477.973 5.960 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2c(-c3ccc(C)cc3)csc2c1=O 38486785 FIJPVVWEMLCTEU-UHFFFAOYSA-N 488.009 5.977 0 40 JKAB O=C(C1CCCC1)N1CCCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CC1 40090039 CSEKJJWNYUJXMD-UHFFFAOYSA-N 483.641 5.649 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)n1Cc1ccccc1 40159134 ZCUWJNQKPQSSOV-CQSZACIVSA-N 472.492 5.431 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 44885599 BRKNIJPBTZGYBW-KRWDZBQOSA-N 468.025 5.107 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 44900582 HRHXOHNJOIWZPO-BVAGGSTKSA-N 465.018 5.995 0 40 JKAB CCN(CC)CCOc1cc(CNC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OC 46086265 VSMSAJZYRMWCJE-UHFFFAOYSA-N 497.035 5.578 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)Nc1ccc(Cl)cc1 58960085 UYLCRLZQUZEROK-UHFFFAOYSA-N 458.292 6.200 0 40 JKAB O=C(c1cnc2ccc(F)cc2c1Nc1ccc(OCc2ccccc2)cc1)N1CCOCC1 64471883 WZJILJOGTJNHQE-UHFFFAOYSA-N 457.505 5.169 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 67216597 KGJMODIGOJOYFD-INIZCTEOSA-N 484.046 5.330 0 40 JKAB COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNCC4CCCCC4)C=C3C)nc2c1 72320999 WTHRFXRJGZMTIF-HJOGWXRNSA-N 451.655 5.917 0 40 JKAB biogenic,in-vitro O=C(O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc2c1 85399031 PPOXRANPKKVWER-UHFFFAOYSA-N 462.349 6.700 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 101001153 RZKRHNFDQBDOMN-XAYULXIRSA-N 488.378 6.293 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc([C@H](C)O)c4)c(Cl)c3N2)cc1 101192689 BHFMVOJYPNVBLF-UYHISHBKSA-N 494.901 5.511 0 40 JKAB CCN(C(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1cccc2ccccc12 102199311 QKTZBKWPOYWKOL-LYBIEXDWSA-N 470.407 5.470 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cccc(Br)c3)[C@H]2C1=O 102715406 YFEBEVINXQOVED-YPAWHYETSA-N 497.776 5.462 0 40 JKAB Clc1ccc(/C=C2\CCCC3=C2Nc2ncnn2[C@@H]3c2ccc(Cl)cc2Cl)c(Cl)c1 102828847 TYQOBMNQZAEUGX-CDDKBXLESA-N 478.210 7.428 0 40 JKAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(C)c2)=N[C@H]1c1ccc(SC)cc1 103828901 ZLAWEHLCSYTIHK-QHCPKHFHSA-N 483.659 5.235 0 40 JKAB COC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 105093777 PHEWBWWJXIVUSF-QHCPKHFHSA-N 464.974 5.022 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccccc1Cl 106972013 HYHHUHKWIXJZJD-UHFFFAOYSA-N 471.211 7.890 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc(C)c1Cl 107619684 ILKGTTDRDGLEEJ-UHFFFAOYSA-N 468.336 6.401 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCc2ccc(Cl)cc2Cl)C1=O 205689482 SEMZOMFREGLAJN-GIJQJNRQSA-N 496.368 5.180 0 40 JKAB Cc1noc(C)c1S(=O)(=O)Nc1cccc(-c2csc(Nc3ccc(F)cc3F)n2)c1 206872624 ILEXVCSJLZOOQS-UHFFFAOYSA-N 462.503 5.238 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1 222397663 JEOLUYFZBMWJQS-QFIPXVFZSA-N 489.454 5.085 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222579155 CLODBFDPZVXKLJ-LJAQVGFWSA-N 470.657 5.567 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222585998 JJCLOGZHBSUPMM-XMMPIXPASA-N 457.058 5.902 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 222752975 WERRGMWWYMMWHI-SANMLTNESA-N 497.010 5.270 0 40 JKAB CC[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223062399 HKTPSMIRSXFKRO-VFNWGFHPSA-N 483.461 5.294 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 223128522 ZUTXDDUFNXGCQP-SANMLTNESA-N 472.629 5.139 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccco1 223362995 ROYMGELGJCUYLQ-FCHUYYIVSA-N 470.381 6.414 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 223369707 IWORYFPDGSSYBA-HXUWFJFHSA-N 451.394 5.049 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 223449227 HIVCRECBVBXMQI-HXUWFJFHSA-N 485.839 5.748 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 223525442 MRYFCQLEWNTALR-QFIPXVFZSA-N 479.448 5.875 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)C)ccc2C)cc1 223767309 WLRXTSSACCYAFF-UHFFFAOYSA-N 466.603 5.036 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 223884860 VIWGJBCCYMWRGH-HNNXBMFYSA-N 471.425 5.309 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(CC)cc1 224014558 BUBASLRYQKCCTP-NDEPHWFRSA-N 456.630 5.348 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224108133 YFRPATZLDCBNKL-QGZVFWFLSA-N 467.462 5.416 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1cccc(C)c1 224110865 JDLIWAOCVHOURC-UHFFFAOYSA-N 450.749 6.795 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4ccc(Cl)c(C)c4)c3)ccc2s1 224212478 NJOMMWQMOKREKW-UHFFFAOYSA-N 495.984 6.490 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1C 224282019 KKFUAOHMYGDXCJ-LOSJGSFVSA-N 494.447 7.442 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 224375189 OPBGQYQQKIQZCN-OAHLLOKOSA-N 471.812 5.215 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1-c1cccnc1 224457546 KJRQPTJDHOWFCG-RPWUZVMVSA-N 460.006 5.715 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C(C)C)[C@@H](C)C(=O)NC1CCCCC1 224702832 UOGPYFQLYKMBLY-QFIPXVFZSA-N 450.623 5.363 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224721876 LSESAZGTOHFEOC-QHCPKHFHSA-N 492.019 5.033 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224795562 ODPVRSHDNZXXTG-MUUNZHRXSA-N 488.697 5.701 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224806971 VVIKNDJBHDYBLC-OAQYLSRUSA-N 483.096 6.436 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224808019 JZZKQEHOCPKFHL-OAQYLSRUSA-N 471.041 5.674 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4ccc(F)cc4)CC3)o2)cc1 224912473 DREZCIISOZPZRO-UHFFFAOYSA-N 457.505 5.119 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c(C)c1 224929698 COOYOOMKIJCNBP-LJQANCHMSA-N 491.459 5.855 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3C)s2)cc1 225080521 HFQRQGKDMPNYAA-UHFFFAOYSA-N 478.599 5.183 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 225187930 KOSBYQZRRCMMSA-QHCPKHFHSA-N 479.423 5.931 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 225267030 PQEKSNKYMXERHG-CABCVRRESA-N 455.813 5.521 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 225351039 ZJBPWLIHHIKAGG-CLJLJLNGSA-N 472.589 5.976 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1 225360449 AAWZKGKNLAPNOD-GDLZYMKVSA-N 470.657 5.792 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2)cc1 225518915 YAXNSPXWGLTNAT-GYPCIFOGSA-N 492.685 5.502 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 225587533 ORCPMSBYBKQHSC-CVDCTZTESA-N 461.071 5.604 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 225614915 MOSDAOVQLKGXGV-HNNXBMFYSA-N 487.880 6.071 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225617645 USPZRUZXNKJEGX-XMMPIXPASA-N 485.024 5.098 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)c1 225652187 HMQBVYQIMQWXOX-SXOMAYOGSA-N 499.615 5.321 0 40 JKAB CC[C@@H](NC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 225723768 BBAWJJQQPFBVOW-HSZRJFAPSA-N 470.685 5.820 0 40 JKAB Cc1ccc(OC[C@@H](C)NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1C 225791210 OEFYLDMKPZGZFH-OAQYLSRUSA-N 474.670 6.586 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 225864840 WSCXFQXDWVXTFN-UHFFFAOYSA-N 491.396 5.396 0 40 JKAB Cc1cc(Oc2ccccc2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922620 DXONJLDCYKVMQU-UHFFFAOYSA-N 450.951 5.977 0 40 JKAB Cc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975283 SWBWUSGJVYHQEP-UHFFFAOYSA-N 471.055 5.178 0 40 JKAB Cc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225988871 RLBMYAWVBJVMNF-UHFFFAOYSA-N 472.102 5.863 0 40 JKAB C[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCCC3)n2)C1 225989268 DTWARRKGOOVISI-QGZVFWFLSA-N 492.520 6.208 0 40 JKAB COc1cccc(Cn2c(SCc3nc(-c4ccc(C)cc4)no3)nc3ccccc3c2=O)c1 245180704 ZHJOTJWLUQNMFW-UHFFFAOYSA-N 470.554 5.104 0 40 JKAB O=C(O)c1ccc(-c2ccc(CN3CCC[C@@H]3c3ccnc(-c4ccc(Cl)cc4)n3)o2)cc1O 257201947 AJSYQMVPDOKDOD-JOCHJYFZSA-N 475.932 5.798 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2ccc(O)cc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21 257262490 LLPJLQBLGBCALJ-OBZCZOFMSA-N 457.611 5.993 0 40 JKAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 408553748 QIJMZJJAJJOCCN-UHFFFAOYSA-N 450.604 5.222 0 40 JKAB CSc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408600657 BTUHRLYWCSFOHP-LJQANCHMSA-N 495.453 5.244 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(=O)(=O)c2ccccc2)c1C 408621334 RKIPIKKZOARFML-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c(C)c1 408694392 FMNXCGINZBOHCV-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCCCC4)cc3c2)cc1C 408713281 RIUNPMFCGAIMMW-UHFFFAOYSA-N 458.605 5.035 0 40 JKAB O=C1OC(c2sc3cc(Br)ccc3c2Cl)=N/C1=C/c1ccc(Cl)cc1 408840376 YKVBTMCVKCWRMP-NTUHNPAUSA-N 453.144 6.315 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4Cl)C(=O)[C@H]32)c2ccc(C)cc2)cc1 409046210 JOEMQWASEDCGKV-TUJIQRHUSA-N 465.980 6.380 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)Nc2ccccc2)c1C 409061089 UYIWAWZLFOJQRZ-UHFFFAOYSA-N 477.369 6.045 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2F)C(=O)N1Cc1cccc(Br)c1 409160543 RCOAVBMDKLNAJM-LPYMAVHISA-N 498.373 6.404 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 409172730 HLNLNSCYDKEITH-UHFFFAOYSA-N 488.443 5.123 0 40 JKAB CCCCOc1ccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(Cl)cc3)n2C)cc1 409205836 GEQWPMJIHRFJGD-OHYPFYFLSA-N 477.029 6.994 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OCc3cccc(C)c3)C2=O)cc1 409231619 DFTTZLAINGDTOZ-OEAKJJBVSA-N 491.385 5.738 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)c1ccccc1 409232020 NLIVWPJOMGZTIC-KRWDZBQOSA-N 476.520 5.316 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2Sc2ccccc2)C1=O)Nc1ccccc1Cl 409254320 WTNNVNIPVVBUDS-STZFKDTASA-N 480.998 6.166 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccc(Cl)cc2)C1=O 409341091 DRNDFOXWKDDACV-BOPFTXTBSA-N 452.757 6.132 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C2=O)c1 409350925 SWBHZOMMDKEAMC-MTJSOVHGSA-N 450.491 5.378 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(Cl)c1C 409359715 XOGASOVIRMJGSP-UHFFFAOYSA-N 481.021 6.031 0 40 JKAB Cc1cc(Oc2ncccn2)ccc1NC(=O)N(Cc1ccc(-c2ccc(F)cc2)s1)C(C)C 509228592 SYXDYJJDIZWINF-UHFFFAOYSA-N 476.577 6.887 0 40 JKAB O=C(CCCc1c[nH]c2ccccc12)N1CCC[C@]2(CCCN2Cc2cc(F)ccc2F)CC1 585100393 MLGDKSYEKOGBLJ-NDEPHWFRSA-N 465.588 5.816 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(CCc2ccccc2)n1 585263420 JSUIAEKLGXCSGE-UHFFFAOYSA-N 489.015 6.919 0 40 JKAB Cc1nc(C)c(CC(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)s1 643570313 YEIFKIVXGWNSRZ-UHFFFAOYSA-N 495.733 5.429 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3n[nH]c4ccccc34)CC2)C1 643573922 RJXLHBQMLRMZFE-UHFFFAOYSA-N 488.676 5.549 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)COc1ccccc1 643584040 IZNAEIVNZANWEG-QHCPKHFHSA-N 466.622 5.034 0 40 JKAB O=C(Cc1ccc2c(c1)OCO2)N1CCCCCCOc2ccccc2Oc2ncccc2C1 1615141706 UODGQAHKPYRJGF-UHFFFAOYSA-N 460.530 5.127 0 40 JKAB Cc1nc2ccccn2c1-c1csc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)n1 853576 ZIKYKJPPBYHPDX-UHFFFAOYSA-N 461.550 6.234 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4O)cc3N2)cc1OC 866012 KEELQPJBAOACJP-ORAYPTAESA-N 496.873 5.172 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(OC)cc3)cc2c1 879548 DRLQHEOGRBVDHQ-UHFFFAOYSA-N 491.588 5.474 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=S)Nc2cccc(C)c2)cc1 884063 XPSMFNOYJWUAQQ-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccc(C)cc2)cc1 907374 JAIJUAXUWJCCOQ-UHFFFAOYSA-N 471.630 5.844 0 40 JKAB COc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1-c1ccccc1 924714 VOQZUMHEWXBDBC-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB Cc1ccc(-c2csc(N(Cc3ccco3)C(=O)c3ccc(Br)cc3)n2)cc1 932725 CNMMRZMWMBZORD-UHFFFAOYSA-N 453.361 6.321 0 40 JKAB Cc1cccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)cc2)c1C 959989 SKLILORAQXZTPK-UHFFFAOYSA-N 473.960 5.030 0 40 JKAB O=C(NCc1ccco1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 1146305 BGFQVSFXAYTGIY-KOEQRZSOSA-N 472.928 5.813 0 40 JKAB CCCC(=O)Nc1ccc2oc(-c3cc(I)ccc3Br)nc2c1 1264587 HBNPWRXRMUZOSI-UHFFFAOYSA-N 485.119 5.601 0 40 JKAB COc1cc2cc(CN(Cc3cccs3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC 1335699 AYFDIQHJGIZKAI-UHFFFAOYSA-N 483.977 5.495 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(Cl)c(F)c2)[C@H](C(=O)NCc2ccco2)c2ccccc2)s1 1364990 GRLSQDLSLLREFR-QFIPXVFZSA-N 497.979 5.850 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374117 CYDCYRRCIPQJKI-DEOSSOPVSA-N 458.610 5.122 0 40 JKAB O=C(CSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCC1)Cc1ccccc1-2)c1ccccc1 1820278 JIGJGKXQDBVEQN-UHFFFAOYSA-N 478.617 6.242 0 40 JKAB CCOc1ccccc1-n1c(SCc2ccccc2)nc2sc3c(c2c1=O)CCc1ccccc1-3 1834291 GNMKPPRQPVGXJT-UHFFFAOYSA-N 496.657 6.904 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc(Cl)c1OCc1ccccc1C 2061010 ZWYCBZDELCEPST-XKZIYDEJSA-N 465.908 6.110 0 40 JKAB Cc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N32)c1 2102813 LHTGGFSOUYNGII-LSYYVWMOSA-N 453.586 5.052 0 40 JKAB biogenic O=S(=O)(Nc1cccc(Nc2nc(Cl)nc(Cl)c2Cl)c1)c1ccc(C(F)(F)F)cc1 2153192 CKAQEUSSCMCPQO-UHFFFAOYSA-N 497.713 6.000 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2ccc(C)cc2)cc1OC 2209424 JPQZHPATPHIHOH-CLJLJLNGSA-N 498.608 5.507 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(Cl)cc3)n(-c3ccc(C)cc3)nc(C)c2=O)cc1 2217509 JMYXQZKKLURVQC-UHFFFAOYSA-N 459.933 5.431 0 40 JKAB CCc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2cccc(OC)c2)CCCC3)cc1 2226818 XRQVFMUQWILJOA-UHFFFAOYSA-N 489.619 7.234 0 40 JKAB COc1ccc2c(c1)c(C(=O)CN1CCC(Cc3ccccc3)CC1)c(C)n2Cc1ccccc1 2246502 AWPPDBWDDNBLKV-UHFFFAOYSA-N 466.625 6.144 0 40 JKAB COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1COc1ccccc1F 2271657 IXQZIFYHKBHNDG-MUUNZHRXSA-N 468.528 6.493 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(OC(C)C)cc2)sc1C 2411444 BUFFXXNAZSCWTD-OAQYLSRUSA-N 480.973 6.057 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccc(F)c(Cl)c1 2451049 NNMAGPUTMNJVOV-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB Cc1ccc(Cl)c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)c1Cl 2627517 YNIDSLSOFGKDLL-QHCPKHFHSA-N 462.377 5.005 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCc1cccc(C(F)(F)F)c1 2635735 UUJCZFLYWNBUMU-NRFANRHFSA-N 460.883 5.536 0 40 JKAB C[C@H](OC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)C(=O)NCCC1=CCCCC1 2637781 CNGJBHDSWSZNCS-KHCKMINHSA-N 455.957 5.958 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2ccccc2Cl)cc1 2650044 PTKNCVXWCHZKHK-UHFFFAOYSA-N 471.022 5.601 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(Cl)cc1 2655505 OGCMNDRQISQGDQ-UHFFFAOYSA-N 472.014 5.009 0 40 JKAB COc1ccccc1-n1c(SCc2ccc(Cl)c(Cl)c2)nc2c(c1=O)SCC2 2719852 TXPCNZYVGIKMSI-UHFFFAOYSA-N 451.400 5.488 0 40 JKAB O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 3011501 HYGINKZGKHOBSM-LICLKQGHSA-N 452.215 6.617 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1 3214606 ZGFJDJRXIZBZJG-GVDXQGQHSA-N 459.740 9.062 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 3229036 UKZCQTNVZLZXDR-XMMPIXPASA-N 490.606 5.295 0 40 JKAB O=C(CCC(=O)c1ccc(Cl)cc1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 3249103 HNNUYJNJJQXDBY-UHFFFAOYSA-N 474.866 6.213 0 40 JKAB Cc1cc(I)ccc1NC(=O)COC(=O)CSc1ccc2ccccc2c1 3251035 CVYLNQFSDWARGC-UHFFFAOYSA-N 491.350 5.027 0 40 JKAB COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C(C)C)cc2)c1 3339415 CCYRUBYEZQTZLY-UHFFFAOYSA-N 459.571 5.249 0 40 JKAB O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ncc(Cl)c(Cl)c1Cl 3351432 XLJWFLAGIVXOGJ-UHFFFAOYSA-N 463.748 5.428 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1ncc(Cl)cc1Cl 3356609 BLSNAPSDORFXSH-CQSZACIVSA-N 482.396 6.027 0 40 JKAB aggregator COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3)C2)cc1OC 4142150 ZAASQQVVKBVASH-QGZVFWFLSA-N 455.308 5.051 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2ccccc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c(C)c1 6321946 CCKVGONSRTYNJR-UHFFFAOYSA-N 474.626 5.461 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3C)n2-c2ccccc2)cc1 6444213 NLTAMAQDBWFVJH-UHFFFAOYSA-N 472.570 5.088 0 40 JKAB Cc1c(O)c(Sc2cc(Cl)c(Cl)cc2Cl)c(=O)n(-c2ccccc2)c1-c1ccccc1 8384886 AXCLPGDCPBTHHI-UHFFFAOYSA-N 488.823 7.630 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)c1 8591713 JBEJGUICLIXZNX-UHFFFAOYSA-N 484.624 5.584 0 40 JKAB COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(Cl)cc2)cc1Cl 8598688 GZUXZRSXLFTIBO-UHFFFAOYSA-N 460.365 5.559 0 40 JKAB COc1ccc(CN2C[C@H](c3nc4ccccc4n3Cc3c(Cl)cccc3Cl)CC2=O)cc1 8786781 GWNLMTDZTQYXRW-GOSISDBHSA-N 480.395 5.916 0 40 JKAB Cc1ccc(S(=O)(=O)c2cc(Oc3cccc(C(F)(F)F)c3)nc(-c3ccccc3)n2)cc1 8873424 PRKVYXJPGZGYKU-UHFFFAOYSA-N 470.472 6.096 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)n2)cc1 8897816 XUDOWYIQMXZXKR-UHFFFAOYSA-N 469.954 5.196 0 40 JKAB CSc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1 8916445 WWQJNBCUNVXGNQ-QFIPXVFZSA-N 465.933 6.053 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)o1 9056823 BOLVZWQICQCMBI-KRWDZBQOSA-N 455.555 5.807 0 40 JKAB Oc1cc(OCc2c(F)cccc2Cl)ccc1-c1ncncc1-c1ccc(Br)cc1 9186435 CECQHLPETCNXHQ-UHFFFAOYSA-N 485.740 6.650 0 40 JKAB biogenic Cc1cccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OCCC(C)C)c2)n1 9192174 XDUSXSZBSZTFOR-VWLOTQADSA-N 454.526 5.671 0 40 JKAB CCOc1cc(-c2noc(CCCC(=O)Nc3ccccc3F)n2)cc(Br)c1OC 9206574 GXDULCJXHSIATH-UHFFFAOYSA-N 478.318 5.007 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3)nc3c(c2=O)[C@@H]2CCCC[C@@H]2S3)c1 9232006 JRGTXKZXDWDQQW-UXHICEINSA-N 463.628 5.404 0 40 JKAB COC(=O)c1c(CSc2nnc(-c3ccc(OC)cc3)o2)nc2ccccc2c1-c1ccccc1 9245325 YDPUZHAKXXDAFK-UHFFFAOYSA-N 483.549 6.039 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)N(C)C2=S)cc1C 9296038 FFNLIAKBLOUCMO-QQXSKIMKSA-N 451.595 5.911 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(OC)c2)n1Cc1ccco1 9307144 RQEBKBXEOBDCKN-UHFFFAOYSA-N 462.575 5.197 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccc(Cl)cc2)c1 9309539 GLXFCIDGCAGTIA-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc4ccccc4c3)nnc2-c2cccc(C)c2)cc1 9309542 LURUVHLMWVUTHG-UHFFFAOYSA-N 465.578 6.380 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)Nc1cc(C(F)(F)F)ccc1Cl 9365985 MBPHUVUJBAPBTJ-UHFFFAOYSA-N 490.891 5.333 0 40 JKAB COc1ccc([C@@H](Nc2ccccc2)P(=O)(OC2CCCCC2)OC2CCCCC2)cc1OC 9424128 GZEDHWIYCOLHPM-MHZLTWQESA-N 487.577 7.706 0 40 JKAB CCC(=O)N1N=C(c2ccc(OC)c(OC)c2)C[C@H]1c1cc2ccc(OC)cc2nc1Cl 9427979 PYSVJRRUKLJXGO-FQEVSTJZSA-N 453.926 5.002 0 40 JKAB CC(C)n1c(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nc2ccccc2c1=O 9506821 ZDLUSPYCKBVYMD-OAHLLOKOSA-N 450.589 5.220 0 40 JKAB COc1ccc(-n2c(SCC(=O)NC3CCCCCCC3)nnc2[C@@H](C)N2CCCCC2)cc1 9631619 FOFVADVWXUUUTB-HXUWFJFHSA-N 485.698 5.144 0 40 JKAB COC(=O)c1c(NC(=O)c2cc3ccccc3cc2OC)sc2c1CC(C)(C)NC2(C)C 9639753 LFFMUGRWTKPJEM-UHFFFAOYSA-N 452.576 5.108 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)N[C@H](C)c4ccc(S(C)(=O)=O)cc4)c23)cc1 9666510 KTOVARHFWPTKFB-MRXNPFEDSA-N 497.667 5.040 0 40 JKAB CC[C@@H](C)c1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 9667613 VJEGXAVEOQEWND-NHCUHLMSSA-N 471.576 6.288 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCCOC(C)C)cc1C 9751945 VIGHFHJPEFTQOW-UHFFFAOYSA-N 479.602 5.305 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2-c2nc3ccccc3s2)cc1 9762050 BDELHCZVSVMUMV-UHFFFAOYSA-N 499.683 5.924 0 40 JKAB COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C)c(F)c3)nc2c1 9858113 DKWKUFNOOLLTBN-UHFFFAOYSA-N 472.929 5.284 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1 9974773 HXAMWKRMBXPJTJ-ZDUSSCGKSA-N 491.824 5.003 0 40 JKAB CCOC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3cccs3)=NN12 10214277 IOVZKXKTJOHMOZ-QGZVFWFLSA-N 476.396 5.003 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(-c2nc3ccccc3o2)c1 10219089 WWGKOFWCJCKRKC-UHFFFAOYSA-N 454.935 5.341 0 40 JKAB Cc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc12 10252951 FJDFSLCBNKAMCP-UHFFFAOYSA-N 464.612 5.093 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(C(C)C)cc2)cc1 10336060 WJQSGHMKGUWSQM-UHFFFAOYSA-N 471.022 6.144 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1)c1cccc(Cl)c1 10337119 JLDPQMWWKYISSQ-UHFFFAOYSA-N 473.038 5.005 0 40 JKAB Cc1cc2oc(=O)c(CC(=O)NCCc3ccc(Cl)cc3)c(C)c2c2occ(C(C)(C)C)c12 11867438 ZQLMQNPBNZZEDV-UHFFFAOYSA-N 465.977 6.008 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3cc(C)cc(C)c3)c3c4c(sc3n2)CCCC4)cc1 12487428 UBQLRTIMXCMYAS-UHFFFAOYSA-N 489.666 6.593 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C)n1Cc1ccco1 12496645 ZEDWKCALIBWYHE-UHFFFAOYSA-N 468.966 5.288 0 40 JKAB Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccccc1 12602733 SOAHKNOGOATAHL-DFCKQENNSA-N 466.585 5.667 0 40 JKAB biogenic,in-vitro COc1cc(NC(=O)C2(c3cccc(Cl)c3)CCCCC2)c(OC)cc1NC(=O)c1ccccc1 12772546 LPNOJXPVIMSMTQ-UHFFFAOYSA-N 493.003 6.450 0 40 JKAB CCC(CC)c1ccc([C@@H]2N(C(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccccc2)cc1 12867545 MYMKAUVWJRWGJL-HHHXNRCGSA-N 476.642 5.744 0 40 JKAB Cc1ccc(NC(=O)Cn2c(CN3CCCCC3)nc3scc(-c4cccs4)c3c2=O)c(F)c1 13002667 UQOPOEROZGDUMO-UHFFFAOYSA-N 496.633 5.259 0 40 JKAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cccc2ccccc12 13040085 VGELRQGWTOLKJD-UHFFFAOYSA-N 479.646 5.042 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3ccc4oc5ccccc5c4c3)c2)cc1 13108961 WUPUPZNJMSFQRU-UHFFFAOYSA-N 471.534 5.939 0 40 JKAB CCCOc1ccc([C@H]2NC[C@@H](c3cccc(OC)c3OC)c3c2[nH]c2ccccc32)cc1OC 13145651 QVDFNNCSZWTCHY-KDYSTLNUSA-N 472.585 5.807 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2cccs2)c1 13497265 WQASPMMSKILYDT-HSZRJFAPSA-N 452.576 5.182 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500747 QHWGAJWKQQGYNO-QFIPXVFZSA-N 464.639 5.183 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(Cl)cc2)cc1 13502330 DPDHAQUHEQSVHD-RUZDIDTESA-N 477.992 5.581 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4c(C)cccc4C)cc3c2)S(C)(=O)=O)cc1 13584159 OZGBWEPBKVVRAI-UHFFFAOYSA-N 478.639 6.045 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc(Cl)cc3Cl)c2)cc1 13628096 VKLWMOANTRJLQZ-UHFFFAOYSA-N 471.384 6.561 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1cccc2ccccc12)CCCC3)Nc1ccccc1 13633760 GATIDLRXEGAOKL-UHFFFAOYSA-N 497.645 6.210 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(CC(=O)NCc2cccs2)cc1 13716598 RDJXALZKZRMFGG-UHFFFAOYSA-N 465.962 5.476 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N1c2ccccc2Sc2ccccc21 13717175 ABBCFSWJYHNTLN-UHFFFAOYSA-N 452.623 7.989 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2CC)cc1 13842234 QLPXGGOCWQUQDH-UHFFFAOYSA-N 465.406 5.477 0 40 JKAB CCCOC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 13942762 QGEYEBYRHNJYMR-OAQYLSRUSA-N 475.372 5.603 0 40 JKAB CCCCOCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)n(C)c2ccccc12 13943802 KYCWSPXSXNBWKR-GDLZYMKVSA-N 452.598 6.597 0 40 JKAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 14087829 GKWYQEORLJOANW-UHFFFAOYSA-N 471.797 5.568 0 40 JKAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 14121442 PKWPIQFDBMLTLS-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB Cc1ccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 14153592 PRKQXYDHCVKBBR-UHFFFAOYSA-N 497.060 5.325 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 14273115 VVZQHWGAYAAMSR-VMPITWQZSA-N 463.748 6.907 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 14279455 QAMDPNCEIFNMPU-BJMVGYQFSA-N 486.424 5.669 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)Cc2ccc(Cl)cc2)c(C)c1 14414613 ZLIDSDLYKFQKRV-UHFFFAOYSA-N 485.049 5.115 0 40 JKAB Cc1ccc(Cc2cnc(NC(=O)C3=Cc4cc(Br)ccc4OC=C3)s2)cc1C 15838655 ROJRMMJFEMGMOJ-UHFFFAOYSA-N 467.388 6.041 0 40 JKAB Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3Cl)cc2)cc1 16158234 UYQQSXDWPKRDNJ-UHFFFAOYSA-N 486.351 6.239 0 40 JKAB COc1cc(CNCCc2ccc(F)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16195642 FZFZCGJCLTZDKU-UHFFFAOYSA-N 468.783 6.706 0 40 JKAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 16292488 LCOHOXXVVFGLSE-UHFFFAOYSA-N 454.617 5.285 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F 16479589 LIBCHPRXJXUKGN-UHFFFAOYSA-N 482.911 5.188 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)C1 16712888 BPZAMYINPAWOPS-HDICACEKSA-N 461.407 6.332 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(OCc2ccccc2)c1 16750312 NBDVYJGQYPZOSK-HHHXNRCGSA-N 483.564 5.732 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(C)cc1 16807912 ATRIGLTWFFYGPY-UHFFFAOYSA-N 484.669 6.833 0 40 JKAB COc1ccc(Cn2c(SCc3nc(-c4ccccc4C)no3)nc3ccsc3c2=O)cc1 16845746 BDXNPQAHNMYNLY-UHFFFAOYSA-N 476.583 5.166 0 40 JKAB Cc1ccccc1-n1c(SCc2nc(-c3ccccc3Cl)no2)nnc1-c1ccncc1 17660959 AINRRIZDDURXDS-UHFFFAOYSA-N 460.950 5.633 0 40 JKAB CCc1ccc2oc(-c3ccc(OC)cc3)c/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)c2c1 17951492 XOYGSMJIXYSMJI-QCWLDUFUSA-N 465.553 5.701 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2cccc(Cl)c2)cc1 19856852 GRTOOEISMHVTOX-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB COc1ccc(Br)cc1CN1CCC[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 20037561 DZMGSZPDWIUFGW-JOCHJYFZSA-N 485.466 5.151 0 40 JKAB COc1ccc([C@@H](Cc2ccccc2)NC(=O)c2sc3ccccc3c2Cl)cc1OC 20258917 CKCZNWABGJKTFN-LJQANCHMSA-N 451.975 6.286 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 20456176 RCIZKUPPSPQMFV-RXFWQSSRSA-N 452.554 6.127 0 40 JKAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1C(=O)N1CCCCCC1 20456517 JPALHCQKRHUXST-HHHXNRCGSA-N 492.641 5.088 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(C)(=O)=O)c(C)c1 20487454 SVEMKZKNFDUZST-UHFFFAOYSA-N 492.641 5.237 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(Cl)c1 21124423 MNUGABZKGPHRSE-UHFFFAOYSA-N 480.008 5.449 0 40 JKAB CCCCCSc1nc(N)c(-c2nc(-c3ccccc3)cs2)cc1C(=O)Nc1ccccc1 21548886 CMFZNXZILRHQGG-UHFFFAOYSA-N 474.655 6.989 0 40 JKAB CC(C)C[C@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccc(Cl)cc3F)N2C1=O 21937038 MGVDYTODHMMLPI-BFUOFWGJSA-N 472.973 5.244 0 40 JKAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Cl)c1OCc1ccccc1Cl 22111015 SQJKPPOZEOCXKP-UHFFFAOYSA-N 488.400 5.641 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2ccc(Cl)cc2)cc1 22320918 VCZQUWRSDCHNMD-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB Cc1ccc(-c2nn(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c(-c3ccc(C)cc3)c2C)cc1 22710266 FMXRDDAWBUPAFO-UHFFFAOYSA-N 474.486 7.200 0 40 JKAB Cc1cccc(-c2nn(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c(-c3cccc(C)c3)c2C)c1 22710269 YLHKHYSMYZBASK-UHFFFAOYSA-N 474.486 7.200 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)C3=NN(c4ccccc4)[C@H](c4ccccc4)C3)n2)cc1 24979600 HSJSIAWLALEJEI-SANMLTNESA-N 495.608 5.392 0 40 JKAB CCOc1cc(C(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)cc(OCC)c1OCC 26124400 YRAQSAVSYJUVSK-UHFFFAOYSA-N 494.979 5.831 0 40 JKAB CN(C)C(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2cccc(F)c2)cc1 27225330 GMUHDINRUIRGAO-UHFFFAOYSA-N 493.542 5.240 0 40 JKAB O=S(=O)(Cn1s/c(=N\c2ccccc2)nc1-c1ccccc1)c1ccc2ccccc2c1 27345330 VPASZWUCDMQNEL-QPLCGJKRSA-N 457.580 5.429 0 40 JKAB c1ccc(CSc2nc3c(c(SCc4ccccc4)n2)CN(Cc2ccccc2)CC3)cc1 31659547 FACHDVGPWQVSBI-UHFFFAOYSA-N 469.679 6.620 0 40 JKAB Cc1nc2c(-c3ccccc3)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc2s1 32616618 VCLOPRROGGBBGW-UHFFFAOYSA-N 455.509 5.407 0 40 JKAB Cc1nc(COc2ccccc2C(=O)Nc2ncc(Cc3ccc(C(F)(F)F)cc3)s2)no1 32906990 SKBHXFOTNOPDJQ-UHFFFAOYSA-N 474.464 5.275 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3ccc(C)c(C)c3)c(S(=O)(=O)c3ccccc3)c2N)cc1 33058310 RYUDMZMYVWBSGU-UHFFFAOYSA-N 476.623 6.063 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)c2sc(=S)n3c2nc(O)c2cc(Cl)ccc23)c1 33251353 AQBORHSTRCPPDC-UHFFFAOYSA-N 475.979 5.687 0 40 JKAB O=C1/C(=C/c2ccc(Br)cc2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 33618111 QAHLHIOZOHPJOW-UDWIEESQSA-N 472.260 6.196 0 40 JKAB COc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1Br 34688645 PXVPIESQMMMNAZ-UHFFFAOYSA-N 484.733 6.137 0 40 JKAB O=c1[nH]c2c(cc1CNc1ccc(C(F)(F)F)cc1)c(-c1cccc(F)c1)nn2-c1ccccc1 35533967 IXWWSWUBVMTAIS-UHFFFAOYSA-N 478.449 6.151 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CCOc4ccccc4)c4ccccc34)NC2=S)cc1 39556326 CNNQZJORTOTDBC-BWAHOGKJSA-N 483.593 5.381 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3cn(CCOc4ccccc4)c4ccccc34)N(C)C2=S)cc1C 39556482 WTYIVEWBCFDXAM-IMRQLAEWSA-N 481.621 5.942 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2s1 57315954 MTXHRDGIRQJOSQ-SDNWHVSQSA-N 490.610 5.821 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1CCc1cccs1 57473469 YNSHDPKOHGHESL-UHFFFAOYSA-N 463.628 5.302 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(C)cc2Br)nc2ccsc2c1=O 57478670 AVDLUJPYJGIPMN-UHFFFAOYSA-N 466.426 5.060 0 40 JKAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N(C)CC(=O)Nc2ccccc2Br)cc1 58163251 INIKNQPFPYEWNV-QHCPKHFHSA-N 466.379 5.008 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C(=O)c4ccc(OC)cc4)Oc4ccccc4[C@H]3C2)cc1Cl 72332668 AMHVFIWIUIHISK-ATIYNZHBSA-N 462.933 5.500 0 40 JKAB CCCC[C@H](CC)COCCN(CCOC[C@@H](CC)CCCC)CCOC[C@H](CC)CCCC 96191806 IUPZQZJVXNSYNP-OIFRRMEBSA-N 485.838 7.987 0 40 JKAB CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O 100196215 SIEKDDPHAWVLRJ-ZPJFYFFZSA-N 498.918 5.611 0 40 JKAB Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)[C@H]2[C@H]4CC[C@@H](C4)[C@@H]2S3)c1 101931409 OIABOPRIYUXOBS-WFDRNDOFSA-N 497.085 6.163 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc(Cl)cc1 102735138 UWLGEGGSZYIQSL-ACRUOGEOSA-N 473.743 5.698 0 40 JKAB O=C1O[C@@H]2[C@H](O1)[C@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 104068962 MVZKHKCLZYSPPH-SEISLXRGSA-N 470.524 5.974 0 40 JKAB Cn1c(=O)c(C(=O)C[C@@H](Nc2ccc(Cl)cc2)c2ccc(Cl)cc2)c(O)c2ccccc21 104827678 SQZWVPPABKBCTR-HXUWFJFHSA-N 467.352 5.977 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc(Br)c1OC 214085308 RVFLWOJWUDKCNH-CXUHLZMHSA-N 468.756 5.356 0 40 JKAB O=C1S/C(=C/c2ccc(Cl)cc2Cl)C(=O)N1Cc1ccc(I)cc1 215245274 DVKYJIWIOJHEEX-VIZOYTHASA-N 490.149 5.835 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 222547875 QBWGSQANNYNIDF-PMERELPUSA-N 498.667 5.635 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 222690721 ZUQQIYVFKXCAMB-LJQANCHMSA-N 471.812 5.358 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c(C)c1 222750671 KWAZLZXLUAXOOJ-HHHXNRCGSA-N 490.619 5.234 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222893701 SMBOIKBHIQMGIY-NRFANRHFSA-N 460.593 5.680 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1C[C@@H]1CCCO1 223322459 NBGCLNKSJFLVOH-BULFRSBZSA-N 484.419 5.256 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccco1 223361660 KMUGGCKYGZMFNI-FGZHOGPDSA-N 480.387 5.870 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 223391238 SYINUXXTHSNUQR-AREMUKBSSA-N 463.021 5.357 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccccc1 223400980 PKMPZFZWPVOHSX-DNQXCXABSA-N 480.420 6.821 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)cc1 223456199 PDIRYAFTRCUIOL-DNQXCXABSA-N 458.612 5.702 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 223483496 LPLQAXRICFGQLL-CUBQBAPOSA-N 456.630 5.401 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)cc1 223704471 IMXDORIMZWARGJ-WXVAWEFUSA-N 476.592 5.068 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223735256 OEEVAAGMRSUOTG-HSZRJFAPSA-N 459.030 5.368 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 223750102 LZABYMWKEMIZDV-QHCPKHFHSA-N 461.071 5.854 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 223837122 KPRBUIPQIOJZRF-CLJLJLNGSA-N 490.028 6.879 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 223839959 VGQKUTGLZPIYFL-HSZRJFAPSA-N 479.448 5.713 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1ccc(Sc2ncccn2)nc1 223989578 DUBGSFYOPHPLJJ-UHFFFAOYSA-N 456.040 5.475 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 224055243 REPZXQVVLVWIJK-HNNXBMFYSA-N 485.452 5.698 0 40 JKAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2cccc3cccc1c23)[C@@H](C)C(=O)NCC(C)C 224136749 KEWNFSNGMAOUGL-QFIPXVFZSA-N 485.628 5.078 0 40 JKAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1COc1cccc(Cl)c1 224145601 OKBWDODYTWNJBM-UHFFFAOYSA-N 493.728 5.785 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)c1 224318304 OICJUCCKNIMPQX-CLJLJLNGSA-N 483.593 6.142 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224472120 YFAVOLUYUMVIQU-RPBOFIJWSA-N 474.033 5.769 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224859549 KJMKFSKQLLPWEB-PMERELPUSA-N 482.668 5.853 0 40 JKAB Fc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)cc1 225054919 DOWIJZTVBKQPTO-UIOOFZCWSA-N 472.589 5.955 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 225196452 YLBPYCYBCDSPQH-OAQYLSRUSA-N 485.452 5.699 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F 225259753 MNWRQBUOAOJGEY-QGZVFWFLSA-N 495.458 5.155 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 225274085 UQBYOAGQWURURT-QFIPXVFZSA-N 495.422 5.768 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)ccc1C 225320197 ABPHGQAZGNMOOT-AREMUKBSSA-N 450.623 5.111 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1ccccc1Cl 225375857 SWZKIYFPNBPTII-VWLOTQADSA-N 455.042 5.571 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1 225717991 JSAKCWMFAUQNKL-UUOWRZLLSA-N 477.476 6.211 0 40 JKAB O=C(NC1CCCCCCC1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225865517 FMNJCMDXDGBTGJ-UHFFFAOYSA-N 461.027 5.324 0 40 JKAB C[C@@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CC(=O)O)Cc3ccc(F)cc3Cl)ccc2O1 257317775 VLBWMDYZOJXKLN-HHHXNRCGSA-N 499.941 5.210 0 40 JKAB COC(=O)c1cccc(Cn2cc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)c1 408540613 AIPUXHYLAHBEHU-OYKKKHCWSA-N 499.954 5.223 0 40 JKAB CCCCOc1ccc(C(=O)/N=c2\sc(CCC)c(-c3ccc(Cl)cc3)n2CC)cc1 408560165 CIDKNUWZATZGGF-RFBIWTDZSA-N 457.039 6.762 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(Cl)c2)c(C)c1 408575621 FDVNGIPXTVAELN-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(CSc3ccccc3)cc2)sc2c1CCN(C)C2 408577348 ZRKTWZIXRMBSSC-UHFFFAOYSA-N 452.601 5.067 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)cc1 408594422 RQDGESCAKWQERB-LJQANCHMSA-N 458.624 5.046 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Br)ccc1OCc1ccccc1Cl 408611641 QKSJSXJLJIPSCE-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1)C(=O)NC1CCCCC1 408612057 YCODVKWCQVYQOH-HXUWFJFHSA-N 494.613 5.496 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NC(c2ccccc2)c2ccccc2)cc1 408629953 LDYXLAGRJZSPJY-UHFFFAOYSA-N 470.594 5.340 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)cc2)c1 408639080 FBTHAGNEXGFZIN-LJQANCHMSA-N 462.977 6.556 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408646749 WFLFVFWQYLBJLG-SECBINFHSA-N 451.659 5.657 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1 408668681 DRNBIPZXFOOJPY-UHFFFAOYSA-N 477.358 5.627 0 40 JKAB Cc1cccc(C(=O)Oc2ccccc2/C=C2/N=C(c3sc4ccccc4c3Cl)OC2=O)c1 408841225 DJKFTHDNMVJCCS-XMHGGMMESA-N 473.937 6.427 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccccc4F)c(OC)c3)C(=O)O2)cc1 409002938 CSXPMVWVUZCQEV-JLPGSUDCSA-N 475.516 5.937 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(C)c3)cc2Br)C1=O 409016489 UHNDFXGZMUWBRY-FPQGOQEYSA-N 490.419 6.180 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2cccc(C)c2C)cc1 409025225 SAGFAQOQONZSCN-UHFFFAOYSA-N 460.958 5.238 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)Cc2ccccc2)c(C)c1 409060981 AZDWWRXHJVDYHS-UHFFFAOYSA-N 471.022 5.403 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(F)cc2)cc1 409380280 AZSAKFVOLRWUPN-UHFFFAOYSA-N 497.375 5.365 0 40 JKAB CCCc1cnc(Nc2cc(C)nc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)n2)s1 585263661 YJPCRJVMAVHQIZ-UHFFFAOYSA-N 488.032 5.825 0 40 JKAB C[C@]1(CCCNC(=O)c2ccc(Cl)cc2)Oc2ccc(CCC(=O)O)cc2[C@@H]2OCCC[C@H]21 585266806 PPOJCYVGZAPRRE-LJGDZFJRSA-N 471.981 5.186 0 40 JKAB C[C@@]1(Cc2cccc(Cl)c2)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1 585267423 NIEDDTUEMXZVPH-MHZLTWQESA-N 498.406 6.047 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2cccc(OCCCn3cc(C)cn3)c2)CC1 585272645 VCVRMTBMLYDMNR-UHFFFAOYSA-N 477.649 5.337 0 40 JKAB CC(C)c1nccn1CCOc1ccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)cc1 585280342 MSYRWABPAXQILF-UHFFFAOYSA-N 484.040 5.145 0 40 JKAB Cc1nc(NC2CCN(Cc3ccc(OCCN4CCCCC4)cc3)CC2)c2cc(C)sc2n1 585293340 VCFVVHSYYVCFHV-UHFFFAOYSA-N 479.694 5.249 0 40 JKAB CCN1CCCCCCCN(C(=O)CN2CCCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583349 QOIKKYLSJOAVCK-VPUSJEBWSA-N 483.697 5.117 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 709160 MMTGMHMDLJBRKN-DOMZBBRYSA-N 461.296 6.164 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nnc2C2CCCCC2)cc1 876385 RYUGKCDNFJLTAG-UHFFFAOYSA-N 464.591 5.257 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)Nc2ccc(OC)cc2)cc1 884121 ZDDZQOPBIXIMLX-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccccc2)cc1 916345 LEMIOYMAHBDWLX-UHFFFAOYSA-N 495.004 5.298 0 40 JKAB CC(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1 1320617 UYWVDYOETOHWKD-AREMUKBSSA-N 468.380 6.124 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccc(C)cc3)cc2)nnc1-c1cccs1 1342479 OKOOCXIXWOFWKC-UHFFFAOYSA-N 477.615 5.318 0 40 JKAB O=C(CCc1ccccc1)N(CCc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 1358889 ZERWLAHLYYPMCF-UHFFFAOYSA-N 471.626 5.068 0 40 JKAB Cc1cc(Oc2coc3cc(OC[C@H](O)CN4CCCCCC4)ccc3c2=O)cc(C)c1Cl 1522258 NRQFJANRLICWQL-LJQANCHMSA-N 471.981 5.471 0 40 JKAB Cc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)cc1 1777242 JDPIYAUUXXERCL-UHFFFAOYSA-N 457.526 6.209 0 40 JKAB biogenic,in-vitro CC(C)CCSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 1833116 BNDVJOWDIQZZNK-UHFFFAOYSA-N 458.671 6.855 0 40 JKAB CCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@H](C(C)C)OC3 1902059 OTGWBJYWFNNIGQ-LJQANCHMSA-N 458.649 5.835 0 40 JKAB COc1ccc(OC)c(-c2nc(C(=O)NCCCc3ccccc3)cc3c2[nH]c2ccccc23)c1 2115720 UTWQOASPCLOYGL-UHFFFAOYSA-N 465.553 5.763 0 40 JKAB biogenic CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](CC)NC(=O)OCc3ccccc3)c12 2147669 WBWNVKOHAYROQF-FQEVSTJZSA-N 451.519 5.054 0 40 JKAB biogenic CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(F)cc1 2162251 BYYSOOHWOVFSDS-OYKKKHCWSA-N 481.520 6.179 0 40 JKAB Fc1cccc(-c2nnc(SCc3cc(Cl)cc4c3OCOC4)n2-c2ccccc2)c1 2170964 ZVJCKMXLKGXNDG-UHFFFAOYSA-N 453.926 5.886 0 40 JKAB COc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 2177981 KNGLIKQMCWDANR-OAHLLOKOSA-N 495.244 7.194 0 40 JKAB COc1ccccc1OCCSc1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)n1C 2185519 MUEFPZYVQDAZPI-UHFFFAOYSA-N 478.549 5.053 0 40 JKAB Cc1cccc(-n2c(SCc3ccccc3Cl)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)c1 2246570 ZGTAQWVZDACYAJ-OAQYLSRUSA-N 497.085 6.799 0 40 JKAB COc1cccc(NC(=O)CSc2ncnc3c2sc2nc(C)c4c(c23)CC(C)(C)OC4)c1 2254166 VFEMAOSYNMRKTJ-UHFFFAOYSA-N 480.615 5.139 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)oc3c(C)c4oc(=O)cc(-c5ccccc5)c4cc23)cc1F 2281045 PCLXVXSPINNXFR-UHFFFAOYSA-N 476.503 7.996 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@H]2c2ccc(C)cc2)cc1OC 2328521 FSJWBTQUWUMMMM-AREMUKBSSA-N 483.564 5.523 0 40 JKAB C=Cc1ccc(COc2ccc(-c3nc(N)nc(C(F)(F)F)c3-c3ccccc3OC)c(O)c2)cc1 2350776 KXKXWRHPZUNACP-UHFFFAOYSA-N 493.485 6.348 0 40 JKAB biogenic O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1F 2364127 YASCPNHYERALTA-UHFFFAOYSA-N 491.350 6.250 0 40 JKAB CSc1nc(N(CCO)Cc2ccccc2)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 2405853 LANDBBKTKGIZPW-UHFFFAOYSA-N 478.687 5.648 0 40 JKAB c1ccc(Cn2c(-c3ccccc3)c(-c3ccccc3)c3c2ncn2nc(-c4ccccn4)nc32)cc1 2409243 SSAUXEURDGUUHU-UHFFFAOYSA-N 478.559 6.523 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)NCCc2ccc(F)cc2)nnc1-c1cccnc1 2622565 FVENBFMYHKYVGG-UHFFFAOYSA-N 475.593 5.043 0 40 JKAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCCC3)Nc1cc(C(F)(F)F)ccc1Cl 2646285 RDLFVUVNSQJXGY-UHFFFAOYSA-N 465.855 5.752 0 40 JKAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCc4ccc(F)cc4Cl)nnc23)c1 2651176 VELYNMLKKDEQSW-UHFFFAOYSA-N 466.925 5.127 0 40 JKAB CC(=O)c1ccc(NC(=O)c2cc(-c3ccc(-c4ccccc4Cl)o3)nc3ccccc23)cc1 2671008 QUCQSQXQKWLHNN-UHFFFAOYSA-N 466.924 7.270 0 40 JKAB CCCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CC[C@@H](C)C2 2742865 XIZLUIOEJPDATN-MRXNPFEDSA-N 461.583 6.316 0 40 JKAB COC(=O)c1sc2ncn3nc(-c4cccc(COc5ccc(C)cc5C)c4)nc3c2c1C 2804647 TXEYXQNWBFCMTC-UHFFFAOYSA-N 458.543 5.297 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)cc1 3231560 WJGUZHOCDBRUCG-UHFFFAOYSA-N 491.849 6.144 0 40 JKAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1cc(F)c(F)c(F)c1F 3241706 LOBGDGQGFBYKMU-UHFFFAOYSA-N 457.832 6.054 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)N2c3ccccc3C[C@H]2C)nnc1-c1cccnc1 3259701 CWCXLVZLJSXNFS-LJQANCHMSA-N 469.614 5.523 0 40 JKAB Cc1sc2nc(COC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)[nH]c(=O)c2c1C 3301631 HWVMGVLTKPPBCA-UHFFFAOYSA-N 475.957 5.827 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccc(F)cc1)Nc1ncc(C(F)(F)F)cc1Cl 3303790 FFXYQZHLVIWWBO-UHFFFAOYSA-N 482.817 5.267 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2-c2ccccc2C(C)C)cc1 3322859 ZZCLFMFFOMBMDE-OAQYLSRUSA-N 470.642 6.336 0 40 JKAB COc1ccc(-c2nnc(SCc3cccc(Cl)c3)n2-c2cccc(C(F)(F)F)c2)cc1 3381470 OLYVYLAXPAYQFT-UHFFFAOYSA-N 475.923 6.907 0 40 JKAB O=S(=O)(c1ccc(Cl)c(Cl)c1)N(Cc1cccc(C(F)(F)F)c1)Cc1ccco1 3426895 SDKDCDGPZDVUGS-UHFFFAOYSA-N 464.292 5.996 0 40 JKAB O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1ccccc1I 3476597 ZJMQEEDJXQTMNJ-UHFFFAOYSA-N 482.346 6.334 0 40 JKAB COC(=O)CC[C@@H]1[C@@](C)(C(C)=O)CC[C@@H]2[C@]1(C)CC[C@@]1(C)[C@H]3CC(C)(C)CC[C@]3(C)CC[C@]21C 5742649 DGXAVHZYUWXIIE-AYIGRUTJSA-N 472.754 8.000 0 40 JKAB CCCCNS(=O)(=O)c1ccc2c(c1)nc(SCc1cccc(Cl)c1)n2CCCC 6132341 QDFIADUQGGETEY-UHFFFAOYSA-N 466.072 5.861 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ncc(Cc2ccccc2)s1 6148147 RNLYTOQPERIZSO-UHFFFAOYSA-N 483.622 5.712 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2C(=O)c2ccc(Cl)cc2)c(C)c1 6321527 SLSPKESPRXBBDX-UHFFFAOYSA-N 476.001 6.240 0 40 JKAB Cc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)s2)cc1 8601228 FBDSRAFOSJVMFM-UHFFFAOYSA-N 458.502 5.106 0 40 JKAB Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)C1 8624045 VERLJHRTWSOIEL-UYAOXDASSA-N 489.538 5.461 0 40 JKAB biogenic,in-vitro O=C1C[C@H](c2nc3ccccc3n2CCOc2ccccc2)CN1c1ccc(Br)cc1 8753036 RKVFTLYICPMKSU-SFHVURJKSA-N 476.374 5.398 0 40 JKAB CCOc1cc(/C=C/C(=O)Oc2ccc(-c3nnco3)cc2)ccc1OCCOc1ccc(F)cc1 8825339 UUCAOUSSVPKRRK-LNKIKWGQSA-N 490.487 5.351 0 40 JKAB COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1Cl 8833285 QRAVIMJKZYUUPM-QPJJXVBHSA-N 481.788 6.442 0 40 JKAB Clc1cccc(Cl)c1/C=C/c1nc2ccc(Oc3ccccc3)cc2c2c1CCS2 8857215 NZKOOEHHZAJKKE-ZRDIBKRKSA-N 450.390 8.153 0 40 JKAB C[C@H](NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C)c1ccc2ccccc2c1 8899927 PSYJZLFEYPXXIC-INIZCTEOSA-N 466.994 5.170 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1sc2cc(Cl)ccc2c1Cl 8904611 LDHNOGADXGTRSP-UHFFFAOYSA-N 466.345 7.234 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCCCC3)sc3c2CC[C@H](C)C3)cc1 8918722 CODSHKDVJHNCOD-SFHVURJKSA-N 469.651 5.338 0 40 JKAB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2cc(Cl)ccc21 8922587 RCFYOMMASWDRCS-MUUNZHRXSA-N 459.973 5.535 0 40 JKAB Cc1cc2nc(NC(NC(=O)CCc3ccccc3)(C(F)(F)F)C(F)(F)F)sc2cc1C 9009791 OKSHPRNWHMTPHZ-UHFFFAOYSA-N 475.458 5.895 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccc2c(c1)CCCC2 9056269 ADQQBXIGKSDGSS-SFHVURJKSA-N 487.604 5.317 0 40 JKAB CCN(CC)CCC[C@@H](C)Nc1nc(/C=C/c2ccc(OC)c(OC)c2)nc2cccc(Cl)c12 9057037 FWUQJYNVJGGUFG-JRJUITNWSA-N 483.056 6.393 0 40 JKAB Cc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3ccccc3F)C2)cc1 9057629 XTHJEYZZOWCEPF-NDEPHWFRSA-N 492.985 7.753 0 40 JKAB Cc1cccc(CN2CCC(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)CC2)c1 9063026 QVOOVIWMXQREPN-UHFFFAOYSA-N 451.463 5.563 0 40 JKAB COc1ccc(Nc2nc(CSc3nnc(-c4ccc(OC)cc4OC)o3)cs2)cc1 9111797 MMWWKGYONSHQFB-UHFFFAOYSA-N 456.549 5.255 0 40 JKAB Fc1ccc(-c2noc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)n2)cc1 9222762 JYQCFNYQZYSXPS-UHFFFAOYSA-N 455.946 6.195 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238409 ZMLQQMWYSUXXBR-NHCUHLMSSA-N 479.968 5.444 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 9255231 SVKHTUKRTNXBHZ-VWLOTQADSA-N 454.526 5.019 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc4ccccc4n32)c(OC)c1 9288265 CYJKUMRFHQKQBR-DEOSSOPVSA-N 458.493 5.120 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1Cc1ccccc1)N(C)C 9375753 OHXNPTWSISFVRO-IBGZPJMESA-N 478.449 5.377 0 40 JKAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)c3cc(C)cc(C)c3)scc12 9381566 ABAGJPITVPWPGX-UHFFFAOYSA-N 481.961 5.146 0 40 JKAB O=C(c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)N(Cc1ccccc1)Cc1ccccc1 9404246 QZNJGYQDMJTSNT-UHFFFAOYSA-N 482.605 5.281 0 40 JKAB Cc1ccc(-c2c(NC(=O)CN3CCN(c4ccccc4)CC3)oc3ccc(Cl)cc3c2=O)cc1 9409716 KDBYRXOKTZPAEG-UHFFFAOYSA-N 487.987 5.183 0 40 JKAB CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)n1 9431776 JRNUQVLRYANRRR-UHFFFAOYSA-N 487.050 5.365 0 40 JKAB CC(C)CCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nc2ccccc2c1=O 9514870 FHJUDBMUIQWAOE-KRWDZBQOSA-N 480.659 5.364 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(=O)Nc1cccc(C)c1 9683581 CSXHZBHIJKWKHX-UHFFFAOYSA-N 485.613 5.180 0 40 JKAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-c2ccccc2)cc1 9743790 OTGVIWMTMMNOKT-WRGVRERRSA-N 477.564 5.151 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nnc(-c4ccc(OC(F)F)cc4)o3)[nH]c(=O)c2c1C 9819454 XURSMUKZISGCDA-SNVBAGLBSA-N 450.492 5.106 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(Nc2ccc(Cl)cc2)c2ccccc23)c1 9829918 ASTYPKHCWOYHDY-UHFFFAOYSA-N 463.950 5.124 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(CC(C)C)CC(C)C)CC2=O)cc1 12062116 QVUHYKNVEOENNK-JOCHJYFZSA-N 460.622 5.006 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(OC)ccc2OC)cc1 12195891 KQXHUNCRHXKQPF-ZEQKJWHPSA-N 464.949 5.998 0 40 JKAB Cc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4cccc(Cl)c4)no3)c2=O)cc1C 12415516 JHGANMWJXJRPMB-UHFFFAOYSA-N 462.937 5.091 0 40 JKAB Cc1cccc(C)c1N(C(=O)Cc1ccsc1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1 12483318 QEZPRCBOURRMCK-HHHXNRCGSA-N 460.643 6.131 0 40 JKAB Cc1cc(C)cc(-n2c(S[C@@H]3CCCCC3=O)nnc2-c2ccc(Br)cc2)c1 12565555 XWBQZQWPEJWMFT-HXUWFJFHSA-N 456.409 5.917 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)N(C1CCCCC1)C1CCCCC1 12650574 ZIYLMRZZJWSRJP-UHFFFAOYSA-N 498.712 7.176 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)N(c4ccccc4F)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12879633 QMFDMNIPSCNBCE-MMTVBGGISA-N 453.517 5.699 0 40 JKAB biogenic COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 13017420 KBAKDPINXHPACR-MQVJKMGUSA-N 470.056 5.141 0 40 JKAB CCOc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1 13026414 OHMYSWTZBBEMTQ-AREMUKBSSA-N 492.572 5.142 0 40 JKAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1cc(Cl)ccc1Sc1ccccc1 13108594 GWILTGFATSPDDW-SANMLTNESA-N 492.000 5.213 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)o2)c1 13120055 BGGNTXJASDDABE-UHFFFAOYSA-N 467.547 5.119 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2cccc(C)c2)C(=O)c2cccs2)cc1 13496057 JYFUWAMLYUVBQO-SANMLTNESA-N 460.643 5.850 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2C)c1 13498001 VHUBCCWZZOTKAU-AREMUKBSSA-N 462.615 5.441 0 40 JKAB CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13501072 NWZKBQAHMDTLNN-RUZDIDTESA-N 488.611 5.215 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)cc1 13502529 FLQXTRCIVGUKST-UHFFFAOYSA-N 494.646 5.030 0 40 JKAB COc1ccc(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)[C@H](c3ccc(OC)cc3)C2)cc1 13595989 VXCMJAMPXUUFBU-PMERELPUSA-N 497.639 5.336 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OC(=O)c1ccc(C)cc1 13924473 KBURLAOGRPOSIJ-MOSHPQCFSA-N 492.325 5.330 0 40 JKAB CCCCCC(=O)NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14270463 TXDDOCWYKSWUTB-UHFFFAOYSA-N 452.432 6.663 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1C 14274448 MLTIMEJMSAXIJR-UHFFFAOYSA-N 475.570 5.564 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1ccc(-c2ccccc2)s1 14635128 HAAJSDGGRRBGFC-FYWRMAATSA-N 458.505 5.934 0 40 JKAB c1ccc(-c2csc3nc(CN4CCOCC4)nc(NC[C@@H](c4ccccc4)N4CCCC4)c23)cc1 15345975 QJYQPUYTYCKEBE-VWLOTQADSA-N 499.684 5.440 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-n1cccc1)Nc1cc(Cl)ccc1Cl 15882517 UAUGFDDNMWQWHE-UHFFFAOYSA-N 450.376 5.157 0 40 JKAB CCOc1ccc(C(=O)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1Cl 16692388 WDRZVENYMNJWAC-UHFFFAOYSA-N 456.933 6.187 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1 16694883 GHMFVZWPBUNOGR-RUZDIDTESA-N 464.504 5.335 0 40 JKAB COc1ccc(/C=C2\SC(=O)N[C@]23Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)cc1OC 16754549 XUOXAAPNHIKTKZ-CGPIFXLXSA-N 485.565 5.399 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(C)cc4)n3C)ccc21 16788742 TWYXMGGMQHTCEM-UHFFFAOYSA-N 455.587 5.649 0 40 JKAB COc1ccc(Br)cc1-c1nc(CSc2nc(O)cc(-c3ccncc3)n2)c(C)o1 16840831 MKIOZTRRIUCZPM-UHFFFAOYSA-N 485.363 5.271 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3c(C)cccc3C)CC2=O)cc1 16903448 SLEJOSFULHNTDO-UKILVPOCSA-N 483.612 5.176 0 40 JKAB CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3c(-c4ccccc4Cl)noc3C)ccc21 17286786 BNOKUQCEJAJTIB-UHFFFAOYSA-N 473.982 5.048 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@@H]1c1ccc(SC)cc1 19820827 KFPCLXDEOWEDLG-LOSJGSFVSA-N 485.609 5.382 0 40 JKAB CC(C)N1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1 19942361 GCRRWXYJRPYVAB-UHFFFAOYSA-N 498.073 6.462 0 40 JKAB COc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1-c1ccc(CO)o1 20140166 JTFXYEIMPYIMOX-UHFFFAOYSA-N 458.297 6.267 0 40 JKAB O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl 20153749 QVXVRVYHKDJAQW-UHFFFAOYSA-N 467.399 5.351 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2cc(Cl)cc(Cl)c2)cc1 20485706 VRDSTJLZXCGSSL-UHFFFAOYSA-N 469.434 5.288 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](CC(C)C)c3ccccc3)cc2C)cc1 20489909 WROHESRYQDPEJU-RUZDIDTESA-N 450.604 5.621 0 40 JKAB O=C1/C(=C/NC[C@H](c2ccco2)N2CCCCCC2)c2ccccc2C(=O)N1c1cccc(Cl)c1 20675760 IHXTVRAGZVAEAN-GBOLQPHISA-N 490.003 5.668 0 40 JKAB O=C1C[C@@H](c2cccc(Cl)c2)Cc2nc3nc(SCc4cccc5ccccc45)nn3cc21 20796234 XTUNDKJPONATPE-IBGZPJMESA-N 470.985 6.136 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(Cl)cc1 21935768 FFIKGHMVHWMSBP-MOPGFXCFSA-N 454.983 5.105 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)nnc1-c1cccc(Cl)c1 23079985 RJRFPROBDKNTQU-UHFFFAOYSA-N 479.009 5.412 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3ccccc3)s/c(=N\c3ccccc3)n2Cc2ccco2)cc1 28405617 KAPWUEMNIWOYQC-ZIADKAODSA-N 465.578 6.651 0 40 JKAB Cc1nn(C)c2ncc(C(=O)Nc3ccc4oc(-c5cc(F)ccc5Br)nc4c3)cc12 32915574 CHHUGLJWGYWDDV-UHFFFAOYSA-N 480.297 5.239 0 40 JKAB COc1cccc(C(=O)c2sc(Nc3ccc(F)cc3)c(S(=O)(=O)c3ccc(C)cc3)c2N)c1 33058384 QZMRUZOPIYBTMP-UHFFFAOYSA-N 496.585 5.594 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 33482937 NRGNHPQOVIUJBP-UHFFFAOYSA-N 487.002 5.403 0 40 JKAB Cc1cc(Br)ccc1NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl 33703483 OORRABVARPAPTL-UHFFFAOYSA-N 474.232 6.406 0 40 JKAB C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C(=O)O)CCCCC3)C[C@@H]21 34074273 WAOZNBXSEVIAGX-MBOZVWFJSA-N 462.556 6.210 0 40 JKAB investigational CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S 35039573 IMHURDCCFLGASF-CVNFFVDQSA-N 476.019 5.764 0 40 JKAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S 35040004 WJIVMJKVSHXFNK-DISPHTKASA-N 480.951 5.353 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccccc2OCc2ccccc2Cl)C1=O 39857482 OVOHWJHCUQPEMD-HMAPJEAMSA-N 451.931 6.169 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@]32C(=O)Nc3c(Cl)cc(Cl)cc32)cc1 40486585 CNIDWERVVZMXIA-HYBUGGRVSA-N 466.324 5.351 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)c2ccccc2Cl)cc1 44792831 YSEOSZGVZFIEBK-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C3c4ccccc4C(c4ccccc43)[C@@H]12 45070479 HYIZFZJBTACCLR-UGUHTTQBSA-N 468.207 6.171 0 40 JKAB Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cc(Cl)ccc5C)n4ccn3n2)cc1 45971333 HJPPVJQMUZWARV-UHFFFAOYSA-N 462.966 5.045 0 40 JKAB Cc1csc(N(C(=O)Cc2c(C)nn(-c3ccc(C)c(Cl)c3)c2C)c2ccccc2)n1 59249954 OZJMUAMBFWIYJN-UHFFFAOYSA-N 450.995 6.123 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)c1 67209190 QTKRWGNUSSXNDY-UHFFFAOYSA-N 453.614 5.208 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H]2CCCCCCC[C@@H](S(=O)(=O)c3ccc(C)cc3)CC2)cc1 68604703 VHUVNUYQZYDVRX-DHIUTWEWSA-N 462.677 5.813 0 40 JKAB COc1c(C(=O)Nc2ccc(Cl)cc2[C@H](O)c2ccccc2)cc2ccccc2c1Br 72229893 FUEKVNFTYCPBLT-HSZRJFAPSA-N 496.788 6.598 0 40 JKAB Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)cc1 89642718 CFBWMIAKYGFDAO-UHFFFAOYSA-N 498.612 5.428 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCCN1Cc1nc2cc(C(F)(F)F)ccc2o1 89662077 KZIRRLBFCRHIIN-ZWKOTPCHSA-N 453.505 5.601 0 40 JKAB CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@](C)(C(=O)O)CC[C@]3(CO)CC[C@]21C 95933353 HVLPFRAXQYBRJO-KQQXWZIHSA-N 470.694 6.414 0 40 JKAB C[C@H](SC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCO2 97664265 WOKXYLOFNVRQAI-REIAIGDLSA-N 489.528 5.059 0 40 JKAB O=S(=O)(Nc1cccc(Br)c1)c1cc(Br)cc(C(F)(F)F)c1 98073049 BROQRERZVXENKE-UHFFFAOYSA-N 459.081 5.031 0 40 JKAB CCCCCC(=O)N1c2cc(C)ccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(F)cc1 102882153 PGCHPECOMUBRCG-QNLPTKCRSA-N 496.626 8.265 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1ccc(F)cc1 107042570 QTRZHYKCPRKBBA-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB Cc1ccccc1-c1cc(C(=O)Nc2nc(-c3ccccc3)ns2)c2cnn(C(C)C)c2n1 108302031 UZPQEVBZGGAWCI-UHFFFAOYSA-N 454.559 5.758 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1Cc1ccc(Cl)cc1 214155002 RMNVRVLSIZDUFG-LPYMAVHISA-N 470.377 6.809 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CSCc3ccc(F)cc3)c2)cc1 216361379 KICRKJXIFUKADQ-UHFFFAOYSA-N 450.579 6.247 0 40 JKAB CC(C)OC1=C(c2ccccc2)[C@](OC(C)C)(P(C2CCCCC2)C2CCCCC2)CC=C1 222068616 NQFJCDPJQDAWBB-SSEXGKCCSA-N 468.662 9.051 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C)cc1 223176281 AOLBUNUBTUMERA-OALUTQOASA-N 459.428 5.022 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(Cl)cc1 223179903 KLKMQIYOWHYIQZ-VWLOTQADSA-N 481.061 5.517 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 223194517 YFUCDOWRMWTATE-VQTJNVASSA-N 495.461 5.867 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 223322216 MKCBSQDJEHLBHX-KRWDZBQOSA-N 456.995 5.503 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(OC)cc1 223345250 FSJBJROWHXMRIH-QHCPKHFHSA-N 475.029 5.230 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)ccc2C)cc1C 223427397 LUUISFCPTMHCNZ-JOCHJYFZSA-N 464.631 5.829 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 223574568 RCSRMWSUCWAWDP-OAQYLSRUSA-N 479.448 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1 223592499 BHBFJFNYELBWOW-CUNXSJBXSA-N 493.047 5.582 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 223709280 CKICXYNMENWVKX-LXFBAYGMSA-N 474.620 5.540 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)c1 223758394 VXJJGXWTRSKKRM-QFIPXVFZSA-N 452.664 5.321 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n(-c2cccc(Cl)c2)c1C 223846117 HJWIPLWVFFCDBO-FTJBHMTQSA-N 489.044 6.334 0 40 JKAB Fc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2CCOCC2)cc1 223943752 GIIQMPPCMJWPNB-SVBPBHIXSA-N 499.615 5.025 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(N4CCc5ccccc5C4)nc3)CCCC2)cc1 223984136 PVMYVEWNAXGGCV-UHFFFAOYSA-N 460.622 5.582 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224025366 UIIJEOCKFVDWJI-FTJBHMTQSA-N 484.581 5.177 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 224044553 QJTBFORPMMSLMN-MRXNPFEDSA-N 451.007 5.044 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224314962 DONLKKSCOFDWTQ-AREMUKBSSA-N 493.047 5.446 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 224363447 PDFOTXBNOKMMTC-DEOSSOPVSA-N 473.082 5.748 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224421642 CBWVYKAFHCOVKQ-AREMUKBSSA-N 476.592 5.068 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 224422994 KEEOPYRTAOIJFJ-RUZDIDTESA-N 481.011 5.576 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 224477549 BZGUNTFQIWLGRV-XMMPIXPASA-N 491.459 6.019 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)cc1 224527211 YFYBLECHTZSZSX-SANMLTNESA-N 497.466 6.011 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC2CCCC2)cc1 224596950 GUKCOIQEQITUJP-SANMLTNESA-N 450.623 5.056 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1COc1cccc2ccccc12 224632782 LLNYQJVINXUFHT-UHFFFAOYSA-N 457.526 6.087 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1 224666332 MSQXFQUDHBZJMI-SVBPBHIXSA-N 482.653 6.916 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)cc2C)cc1 225151220 JCJVJBYZLWJNRW-UHFFFAOYSA-N 495.626 5.314 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC1CCCCC1 225202037 RXPFROQWSYYNHB-IBGZPJMESA-N 487.438 5.003 0 40 JKAB COc1cc(C(=O)N2CCS/C2=C/c2csc(Nc3ccc(F)cc3)n2)cc(OC)c1OC 225253062 QFRUIZWHSYHGBV-UDWIEESQSA-N 487.578 5.239 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 225303707 DSQXGCHHMBZJJH-MSOLQXFVSA-N 487.427 5.857 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 225315273 XYQZPKLEKBVQBR-DLBZAZTESA-N 467.462 5.808 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1 225353628 IWDOOEGNTUTRHW-UIOOFZCWSA-N 469.614 5.291 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1Br 225469587 QPBXFBCKNDZZAZ-SFHVURJKSA-N 489.454 5.067 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 225536572 GSNFKAUFNPXTTJ-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCOC3CCCCC3)c2)cc1 225618106 VQGOTSFNNFLDOU-UHFFFAOYSA-N 452.664 6.241 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 225692085 MCRULDKEBBFSPM-AOMKIAJQSA-N 483.867 6.302 0 40 JKAB O=C(NCc1nc(-c2ccccc2Cl)no1)c1cccc(OCc2ccccc2Cl)c1 225781128 YWSSHYCQTDEQFQ-UHFFFAOYSA-N 454.313 5.552 0 40 JKAB CS(=O)(=O)N[C@@H](CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(Cl)cc1 225952634 GKJMAQQCJUPHEK-IBGZPJMESA-N 479.385 5.405 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(Cl)cc(Oc2ccccc2)n1 225981940 IBOZBIOHGLYZRT-UHFFFAOYSA-N 473.429 6.374 0 40 JKAB O=C(c1ccc2[nH]c(C(F)(F)F)nc2c1)N1CCC[C@H](c2cccc(-c3cccs3)n2)C1 257214800 CNLQMQHLIXTCDR-HNNXBMFYSA-N 456.493 5.725 0 40 JKAB O=C(c1ccccc1Cn1cccn1)N1CCC[C@@H](c2cccc(Oc3cccc(F)c3)n2)C1 257218289 DCNVQYVPCXXTST-OAQYLSRUSA-N 456.521 5.278 0 40 JKAB Cc1cc(OCc2nc(NCCOc3ccccc3C(C)C)ncc2C(=O)O)cc(C)c1Cl 257291422 QGWWFFSKOGHLHG-UHFFFAOYSA-N 469.969 5.638 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCCC[C@H]3c3ncc(Cc4cccc(F)c4)o3)on2)c1 257313651 UTNCNKUSENDOHX-QHCPKHFHSA-N 461.493 5.436 0 40 JKAB COc1cccc2c1O[C@@](C)(CCCC(C)C)[C@H]1CC3(CO[C@H]21)CN(C(=O)OC(C)(C)C)C3 257326751 WYLPMPHUFJSKBF-HXAGEGRHSA-N 459.627 5.987 0 40 JKAB COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]12C 257348764 IQSIHGTXMZKONQ-BVHAGGFNSA-N 490.681 5.708 0 40 JKAB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@@H](O)C[C@@]12C 257455540 JLYBBRAAICDTIS-SPBUBTRUSA-N 476.742 5.471 0 40 JKAB biogenic,in-vitro Cc1cc(C)cc(N(CCCC(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)S(C)(=O)=O)c1 260800747 WHEMWEIRABUTLP-DEOSSOPVSA-N 484.662 5.193 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(Nc1ccc(I)cc1)c1ccccc1 263621548 MNWHLNQVAAYCJK-NWJBROMHSA-N 497.357 6.699 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1 408574464 QYWGJGMDAGXVBY-DTQAZKPQSA-N 495.629 7.058 0 40 JKAB CCSc1nnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1 408584493 QNMWOROLQRBSBG-UHFFFAOYSA-N 451.187 5.843 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)CCc3ccccc3)ccc2C)c1 408603920 GKUIYADLFUNRQO-NRFANRHFSA-N 450.604 5.164 0 40 JKAB O=C(O)/C(=C/c1cccc(OCc2ccc(Cl)cc2)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 408634830 VGNTYXSTBGWBKC-BKUYFWCQSA-N 499.375 6.840 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2Cl)cc1 408670400 PTGKRIDIYBULFV-UHFFFAOYSA-N 466.921 5.341 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(C(C)(C)c3ccccc3)cc2)CC1=O 408673900 XZANPMVSAMARPL-GOSISDBHSA-N 463.961 5.633 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccccc1N1C(=O)c2ccc(Br)cc2C1=O 408674199 XXWADXBIKXPGKF-UHFFFAOYSA-N 477.358 5.627 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2C)cc1 408674828 JEAXFNRXVAZDQL-UHFFFAOYSA-N 496.629 5.555 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)N4[C@H](C(=O)c5ccccc5)[C@H]4c4ccccc4)cc3C2=O)cc1 408676272 CUBNJOSUKFCAQC-ZENVFQASSA-N 486.527 5.244 0 40 JKAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)c1ccccc1CCc1ccccc1 408713870 BLDGISJFSUBGHB-UHFFFAOYSA-N 453.586 6.092 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2cccc3ccccc23)o1 409005995 IAETYCCJDRGQRK-ZDUSSCGKSA-N 474.369 6.400 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 409014771 YLFRSHVVMGYLPH-OOWUWCJESA-N 488.993 5.591 0 40 JKAB COc1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409025779 WKHTZHPMTUJSSB-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C1=O 409068189 SZWJKOMQJSKRQV-MHWRWJLKSA-N 452.757 5.738 0 40 JKAB CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O 409072549 SQCFHTQFLIWIKD-RQZCQDPDSA-N 487.202 6.391 0 40 JKAB Cc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1-c1ccc(Cl)cc1 409101813 YXEHJHLYNPNZEB-UHFFFAOYSA-N 461.296 5.632 0 40 JKAB Cc1ccc(Cl)cc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Cl)c1 409116331 JZDMZQCWHKGXFV-UHFFFAOYSA-N 475.630 8.453 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(I)c1OCc1cccc(F)c1 409120453 WAHKBULFPKJVJU-UHFFFAOYSA-N 491.344 6.247 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C(=O)N1CCc1ccccc1 409131714 JFJSQVDQFWSXHR-XHPQRKPJSA-N 468.578 5.999 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccccc1Cl 409133580 NCFMGTQDXYLAJQ-RQZCQDPDSA-N 482.341 5.092 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 409137487 WTGGYESYKCMTCR-GDLZYMKVSA-N 464.590 6.380 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c1 409159607 OCARBXGQPXIXBN-BUVRLJJBSA-N 486.593 5.866 0 40 JKAB CSc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c1 409230600 ZXLCBGKPZIWFGJ-GOSISDBHSA-N 454.617 5.019 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@H](c2ccc3c4c(cccc24)CC3)N1c1ccccc1 409326604 CMNKILYWBPKWDY-YTTGMZPUSA-N 466.584 7.304 0 40 JKAB CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCN3CCCCC3)cc2)CC1 585270280 BDLKUMPGOKBKEQ-MUUNZHRXSA-N 470.629 5.141 0 40 JKAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)CC1 585284717 ZECVRBHQYGMVGF-UHFFFAOYSA-N 497.438 5.024 0 40 JKAB COc1cccc(CC(=O)N2CCCCCCCCN(Cc3ccccc3F)Cc3ccccc32)c1 643559199 QHYGYQZVRSZBSC-UHFFFAOYSA-N 488.647 6.766 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCc3ccc(Cl)cc3)ccc21 643573119 LUHVMZWJUGNBBQ-UHFFFAOYSA-N 484.084 6.045 0 40 JKAB Cc1c(NC(=O)c2ccc(Cl)cc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c(O)c1C 719225 DDWSYVAVUIFQIP-UHFFFAOYSA-N 450.343 5.401 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1ccc(-n2cccc2)c(Cl)c1 883863 GWVHNOSBHKRMAX-UHFFFAOYSA-N 488.922 6.337 0 40 JKAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=S)Nc2ccc(C)cc2)cc1 884300 JJYXTASBAGZJQY-UHFFFAOYSA-N 473.598 5.253 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)c1nc(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nnc12 886763 DORXPKWARDAMKP-RXFWQSSRSA-N 460.603 5.356 0 40 JKAB COc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)c3ccco3)c3ccccc3)C[C@H]2C)cc1 985132 RVOSQGSTJXRWIC-IBVKSMDESA-N 466.537 6.115 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)Cc2c(Cl)cccc2Cl)cc1 1094483 WELOWBIYFRFRDE-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)Nc1cccc(Cl)c1 1223731 CXSNTWPDXSEZOZ-UHFFFAOYSA-N 450.951 5.083 0 40 JKAB Cc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 2061083 TYMUUWSYBHKOKX-ZEQRLZLVSA-N 461.352 6.106 0 40 JKAB CCCC[C@H](CC)CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(C)c2)C1=O 2155156 PMOXYJGEPHCCRY-OOYKWLJTSA-N 457.618 5.378 0 40 JKAB biogenic OCCCn1c(-c2ccc(C3CCCCC3)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1 2189126 MHLJYKJBNGWRNX-OLFWJLLRSA-N 460.565 6.898 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2ccccc2-c2ccccc2)cc1 2332862 FNIZLPDHSZIEGL-UHFFFAOYSA-N 462.549 6.208 0 40 JKAB O=c1oc2ccc(Br)cc2cc1-c1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1 2346705 FYSDJFLRWUTCLB-UHFFFAOYSA-N 472.363 6.917 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)C[C@@H](c2ccccc2)N3)cc1 2368215 LVJRANFEAOFRDV-GOTSBHOMSA-N 473.964 5.268 0 40 JKAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1 2373686 HZMRYWSHYKDEHL-NJHZRGNWSA-N 456.954 6.937 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3 2632185 NPPLEVQAVUJQHZ-UHFFFAOYSA-N 476.623 5.499 0 40 JKAB Cc1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc3c(c2)-c2ccccc2C3)c(C)cc1Cl 2643803 VCCBYGJDKOTOJF-XMMPIXPASA-N 481.017 5.320 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1cccc(C(F)(F)F)c1)CCCC3)N1CCCC1 2646991 SIVFGIIFPHGLNS-UHFFFAOYSA-N 493.576 5.059 0 40 JKAB O=C(c1ccccc1F)N(CCc1ccccc1)c1nc(-c2ccc(Cl)cc2Cl)cs1 2654229 WYVBIHFVROHWEB-UHFFFAOYSA-N 471.384 7.146 0 40 JKAB COc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3c(C)cc(C)cc3C)c1C2 2693259 HKESGXRQJLKWAP-UHFFFAOYSA-N 497.620 6.505 0 40 JKAB O=c1oc(-c2cccc(F)c2)nc2cc(Cc3ccc4c(=O)oc(-c5cccc(F)c5)nc4c3)ccc12 2933884 LZFBGUDIKJXZKN-UHFFFAOYSA-N 494.453 5.892 0 40 JKAB O=C(CC(=O)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 3268183 HFKGPCMRODOLRM-UHFFFAOYSA-N 462.593 5.835 0 40 JKAB CC(C)(C)c1ccc(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1 3281041 IRSJSCHACJAJGP-UHFFFAOYSA-N 480.102 8.167 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc2c(=O)c(-c3ccccc3C)c(C)oc2c1C 3320311 OOHHDENEFVTICE-UHFFFAOYSA-N 469.581 6.528 0 40 JKAB O=C(OCCOc1cccc(Br)c1)c1ccccc1C(=O)c1ccc(Cl)cc1 3327687 ZRMKXUKYQNNHGV-UHFFFAOYSA-N 459.723 5.569 0 40 JKAB Cc1ccc(Nc2nc(CSc3nnc(-c4cccs4)n3-c3ccccc3)cs2)cc1 3337529 BDKNKERZOSCGRD-UHFFFAOYSA-N 461.641 6.797 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1nnc(SCc2ccc(F)cc2)s1 3346512 SNBOLBYVSIQYHN-OAQYLSRUSA-N 492.601 5.469 0 40 JKAB COc1ccccc1CN(C(=O)CCCSc1ccccc1)c1nc(-c2ccc(C)cc2)cs1 3353857 LBGRLYWWTLBEDM-UHFFFAOYSA-N 488.678 7.233 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nnc1-c1ccc(Cl)cc1 3378500 VAYKOHCWGXWHQU-ROUUACIJSA-N 455.027 5.778 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12 3655579 NWUXQXIUXCOIEU-IBGZPJMESA-N 451.881 6.252 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1ccc(C(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 3656501 WEFNGJKGIXEMAB-UHFFFAOYSA-N 474.944 5.684 0 40 JKAB aggregator CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)C1 4164374 VZDTXPBSLUUCHJ-PDVSYCDBSA-N 452.546 5.646 0 40 JKAB CCS(=O)(=O)Nc1cccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)c1 6155174 BXDDUSPQZMTLPM-UHFFFAOYSA-N 467.388 6.093 0 40 JKAB CC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N4c5ccccc5Sc5ccccc54)c(N)c3cc2C1 8412961 SNJGCFLNHMOHHF-QGZVFWFLSA-N 485.678 7.473 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCCCC4)cc1 8432458 VCPUTGPEAQVSNY-UHFFFAOYSA-N 495.069 6.653 0 40 JKAB O=c1oc2ccc(Br)cc2cc1-c1nc(-c2ccc(Sc3ccccc3)cc2)cs1 8497779 QNNNPVOTZVNJJX-UHFFFAOYSA-N 492.419 7.497 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)[C@@H](Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 8615754 FBNPCQXAZFRQOI-UIIORGGWSA-N 477.821 9.013 0 40 JKAB O=C(Cn1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1 8722756 RTRKVVBTWOFRNR-OEAKJJBVSA-N 487.968 6.174 0 40 JKAB O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)c1ccc(Cn2cncn2)cc1 8753928 WIBSLXPTCRNINA-UHFFFAOYSA-N 477.402 5.029 0 40 JKAB C[C@@H]1C[C@H](NC(=O)NCCCCCCNC(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1 8767924 RSXICVZWVHYNBS-ZDNVTZCJSA-N 450.712 5.575 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cc(Cl)c(Cl)cc1Cl 8833051 FQTXTQJJAHAPGV-UHFFFAOYSA-N 482.614 5.853 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N(C)[C@@H](C)c3nc4ccccc4s3)o2)cc1 8862418 VMLRHEPBWVRTSX-INIZCTEOSA-N 481.647 5.504 0 40 JKAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O)c1ccc(-c2ccccc2)cc1 8966186 PLKYTPBOONPVQA-WRGVRERRSA-N 477.564 5.151 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccc(Cl)cc2)S1 9008948 YBOZHBOILHPDBG-JOCHJYFZSA-N 474.007 5.455 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)Nc1ccccc1C(F)(F)F 9048607 LCWJGMNDVFFZPW-UHFFFAOYSA-N 468.504 5.743 0 40 JKAB COc1ccc(/C=C2\C[C@H](C)CC3=C2NC(=S)N[C@H]3c2ccc(OC)c(OC)c2)cc1OC 9076048 LOFXRFQONVDWNU-ZXKLBHBCSA-N 466.603 5.007 0 40 JKAB CCOc1ccc2nc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)sc2c1 9142359 XFHGDWUYEPBSOM-UHFFFAOYSA-N 463.584 5.401 0 40 JKAB Clc1ccc2c(c1)[C@@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@H](c1ccc(Br)cc1)O2 9185199 KNLAWIXLKBEBQR-CVDCTZTESA-N 483.749 6.074 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(C(c3ccccc3)c3ccccc3)o2)cc1Br 9200018 UNNFQDYWALWKLY-UHFFFAOYSA-N 494.414 6.052 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(OCC)c(Cl)c4)cc3n2)cc1 9226555 QSDWTGZRBIJCLV-UHFFFAOYSA-N 483.399 6.721 0 40 JKAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@H]2C)n1 9285634 IZSYWIACYUOAPU-YLJYHZDGSA-N 487.637 5.203 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)(C)C)nnc2-c2ccc(Cl)cc2)cc1 9309128 SZEJARXGYHKLQV-UHFFFAOYSA-N 491.060 6.924 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(F)cc3)[nH]c3ccccc23)N1Cc1ccc(F)cc1 9355546 VAWWAONGCTTZIS-NDEPHWFRSA-N 450.488 6.859 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1 9496858 NLTOIYLZXFBHOM-UHFFFAOYSA-N 495.532 5.063 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@@H]1c1ccc(F)cc1 9500352 SNMFLFNLJLXUFE-JWQCQUIFSA-N 470.573 6.316 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)N[C@H](c1ccccc1)c1cccs1 9516785 LOOVUIDOJYYXHY-QGZVFWFLSA-N 482.940 5.461 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1 9539694 QVSLYYGMVHUPOR-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc(F)c(F)c4)nn3)s2)c1 9578018 MAMRMIVSSANZNZ-UHFFFAOYSA-N 484.553 5.593 0 40 JKAB O=C(CCCC(=O)OCc1ccc(Br)cc1)Nc1ccc2c(c1)oc1ccccc12 9581454 JSIQFGKLDZYKHX-UHFFFAOYSA-N 466.331 6.201 0 40 JKAB Cc1cc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)ccc1Br 9582661 IXQPCCFUXALZRS-UHFFFAOYSA-N 452.424 5.465 0 40 JKAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 9588799 HNISXTDVCIUTHY-INIZCTEOSA-N 498.999 6.972 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)Sc3nnc(-c4cc5c(s4)CC[C@H](C)C5)o3)o2)cc1 9665298 JCFVYJVIDBHBJQ-QWHCGFSZSA-N 454.577 5.835 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1CCC(c2nc3ccccc3s2)CC1 9711759 NWABAGDZQYGVKT-UHFFFAOYSA-N 495.699 5.373 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)NCCc1ccc(F)cc1 9783595 ZGMTVSVCFQUCSP-UHFFFAOYSA-N 486.543 5.286 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)n1C 9788844 ZQIASDZWZIUNMR-UHFFFAOYSA-N 466.632 5.188 0 40 JKAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)c2ccc(Br)s2)nnc1-c1cccnc1 9814982 SWTGZQXXCOOWNC-HIFRSBDPSA-N 477.453 5.890 0 40 JKAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 9816400 XEPMUXFQEJANMA-SFHVURJKSA-N 495.601 5.256 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1 10335802 UMEXPCUEQRVLTD-UHFFFAOYSA-N 491.440 6.335 0 40 JKAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c3ncsc23)cc1 10337198 BSJVGVURWGFMLV-UHFFFAOYSA-N 480.055 5.505 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2ccc(C(C)C)cc2)cc1 10449515 DBYOVUOERYGPQS-UHFFFAOYSA-N 462.615 5.293 0 40 JKAB COc1cc(-c2nnc(SC[C@@H](O)c3ccccc3)n2C2CCCCC2)cc(OC)c1OC 11426459 QUYOLBZJUVCMPS-HXUWFJFHSA-N 469.607 5.302 0 40 JKAB CC(C)(C)c1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 12193097 CTEQVVGBWICFFQ-ILBGXUMGSA-N 461.403 6.989 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1OC 12194793 DRUJEWWUUOPBNQ-WXVAWEFUSA-N 480.992 7.143 0 40 JKAB Oc1cc2c(cc1Cl)[C@H](c1ccccc1)[C@H]1CCC[C@@H]3[C@H](c4ccccc4)NC(=S)N[C@]13O2 12376197 OJVFCCKMQFSLLN-KINPKARHSA-N 477.029 5.902 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1ccc(Cl)cc1)C(=O)C(F)(F)F 12492015 LNENRKIYXQTZTM-SFHVURJKSA-N 458.933 5.483 0 40 JKAB FC(F)Oc1ccc(/C=C2\CCCC3=C2Nc2ncnn2[C@H]3c2ccc(OC(F)F)cc2)cc1 12561598 BLHWFBFPZNZLER-AUFJSOOLSA-N 472.442 6.017 0 40 JKAB Clc1ccc2c(c1)[C@H]1CC(c3ccc(Br)cc3)=NN1[C@@H](c1ccccc1Cl)O2 12617464 QXVWPEUVPBDJGE-IFMALSPDSA-N 474.185 6.998 0 40 JKAB CC1CCN(C(=O)CSc2nc3scc(-c4ccc(F)cc4)c3c(=O)n2-c2ccccc2)CC1 12624946 PICULPRVFNLLGS-UHFFFAOYSA-N 493.629 5.604 0 40 JKAB O=C(N(c1ccccc1)C1CCN(Cc2ccccc2)CC1)C(Cl)(c1ccccc1)c1ccccc1 12651291 WXJUTNFHNUMNQN-UHFFFAOYSA-N 495.066 6.867 0 40 JKAB COC(=O)c1cc(NC(=O)c2cc(-c3cc(C)sc3C)nc3c2cnn3C(C)C)c(F)cc1F 12763261 DZPGIDWNGJFEOB-UHFFFAOYSA-N 484.528 5.675 0 40 JKAB COc1ccccc1[C@H]1c2sc(=O)n(-c3ccccc3)c2SC[C@H]1C(=O)Nc1ccc(C)cc1 12861606 BLONIDMEFHHBMR-FYYLOGMGSA-N 488.634 5.709 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(SC)c3)n2[C@@H]2CCCC[C@@H]2C)cc1 12972774 SUFZGCJPUDOODU-HTAPYJJXSA-N 482.675 6.158 0 40 JKAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1cc(-c2ccncc2)nc2ccccc12 13026723 DWMQKGHHHWZQRP-UHFFFAOYSA-N 472.264 6.330 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C(C)C)cc2)cc1 13026729 LILVNPSGDBKHRW-HHHXNRCGSA-N 472.585 6.053 0 40 JKAB COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2-c2cccc(C)c2)CCC4)cc1 13095458 VLIBREBNOIRIKU-UHFFFAOYSA-N 462.596 5.323 0 40 JKAB COc1ccc(NC(=O)c2cc(F)cc(F)c2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 13132061 MHFCTVIXQRXJPF-UHFFFAOYSA-N 487.311 5.333 0 40 JKAB COc1cc(Cl)c(C)cc1-n1c(S[C@@H](C)C(=O)NCc2ccccc2)nc2ccccc2c1=O 13134085 IHPLAWDGVHSYPN-KRWDZBQOSA-N 494.016 5.153 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 13145830 MNIXZWABXDIWLR-QZTJIDSGSA-N 455.027 5.528 0 40 JKAB COc1ccc(OC)c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](C(C)(C)C)C3)c1 13146260 OXYXVHWHUVOIBS-KRWDZBQOSA-N 476.573 5.199 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495941 ZKQPPSRWBDNGPE-MHZLTWQESA-N 498.675 5.751 0 40 JKAB COc1ccc(OC)c(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 13498397 DKNHPHBOGBGLAI-AREMUKBSSA-N 478.614 5.141 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc12 13499183 ISWZPHNIJDJHPY-MHZLTWQESA-N 496.615 5.172 0 40 JKAB C[C@H](Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1cnc2ccccc2c1 13579178 USNHHCOXMRLZPO-INIZCTEOSA-N 471.538 5.305 0 40 JKAB CCN(CC)C(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584599 MOIIYEHTFGOZPN-UHFFFAOYSA-N 495.464 5.361 0 40 JKAB O=C(CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl 13776987 JIJIPXXOLJEYFK-UOKFIYJESA-N 477.388 5.029 0 40 JKAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1 14008925 RDQRRJZXFIZBCD-UHFFFAOYSA-N 452.363 5.530 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1cccnc1 14094509 LKRUKBMOZPRUNE-DEOSSOPVSA-N 469.614 5.484 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSc2ccc(Cl)cc2)ccc1Cl 14154712 ZDBSHBONNNBVAB-UHFFFAOYSA-N 495.453 5.625 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)N(C)C)c3ccccc3)n2C2CCCCC2)cc1OC 14239671 QZHXCYFFCZWKAH-QHCPKHFHSA-N 480.634 5.389 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(OCc2ccccc2)c1 14269519 PSUCNFKGOJCUCT-UHFFFAOYSA-N 464.896 6.065 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1Cl 14276523 KLKABRBTVRHQBJ-CYBMUJFWSA-N 494.082 5.177 0 40 JKAB COc1c(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc2ccccc2c1Br 14277522 ZKUWRXIJUAZWRM-UHFFFAOYSA-N 489.394 7.140 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)nc2c1 14277870 IOWVZIDPQIUXGN-UHFFFAOYSA-N 474.988 7.522 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1Br 14278852 MUYJFGBTRHHKAM-UHFFFAOYSA-N 479.330 6.099 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C(=O)Nc3c(C)nn(-c4ccccc4)c3C)c2)cc1OCC 14404990 AKABZZFJSOQTGU-UHFFFAOYSA-N 498.583 5.791 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1ccc(Oc2ccccc2)cc1 14412078 ZRXRVKYMNBFCBR-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(I)cc1 16400871 VFTRJFHSERPMOB-UHFFFAOYSA-N 499.805 5.062 0 40 JKAB O=C(Nc1ccc(NC(=O)Nc2cccc3ccccc23)c(Cl)c1)Nc1cccc2ccccc12 16544976 XCHMKVXLOZTUPE-UHFFFAOYSA-N 480.955 7.934 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(O[C@@H](C)CC)cc4)ccc3o2)cc1 16610391 XEIQBLBOQOSSBT-KRWDZBQOSA-N 489.597 6.198 0 40 JKAB CCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1 16752010 LWLOOHGDBLYYCO-HHHXNRCGSA-N 483.564 6.116 0 40 JKAB CCN(CC)CCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16768359 QZTFGAMUEXMAMH-UHFFFAOYSA-N 464.411 5.604 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1cccc(Br)c1 17083458 ZNIVTMROJWZGAX-HSZRJFAPSA-N 470.750 5.110 0 40 JKAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 19856356 RGISVMAIRXGKKU-MRXNPFEDSA-N 453.029 5.024 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 19856983 YOXASROOUHERAP-UHFFFAOYSA-N 482.911 5.745 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20110887 MVWBIHYEMVFINQ-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB Cc1ccccc1[C@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1)c1ccccc1 20111250 AXKTWHVXWNRGNT-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB CC(C)OC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1 20195592 YSFKOSWQXNTRAG-UHFFFAOYSA-N 465.362 5.075 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)cc3)nc2c1 20353245 BRVGYUZYJPAWDF-CQSZACIVSA-N 498.435 7.442 0 40 JKAB COc1ccc(OCCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 20439490 MFJBCWYANXCHOK-IBGZPJMESA-N 475.976 5.688 0 40 JKAB CC(C)N1CCc2c(sc3nc(SCc4ccccc4)n(Cc4ccccc4)c(=O)c23)C1 20840257 KSZMJLLHFDVKMA-UHFFFAOYSA-N 461.656 5.565 0 40 JKAB CSc1ccc([C@H]2C(C(=O)Nc3cccc(Cl)c3)=C(C)Nc3nc4ccccc4n32)cc1 20970417 YNNOBZPJVYRKNK-QHCPKHFHSA-N 460.990 6.339 0 40 JKAB CCn1cc(C(=O)N[C@@H](C)c2ccc(Br)cc2)c(=O)c2cc(C(F)(F)F)ccc21 22237023 YNWPFNBVQRDPGB-LBPRGKRZSA-N 467.285 5.294 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c(C)c1 22307573 FUQQFRPMYRFQAN-IBGZPJMESA-N 490.547 5.395 0 40 JKAB CCc1nc2ccc(C(=O)Nc3ccc(NC(=O)C4CC4)cc3C(F)(F)F)cc2nc1CC 22321820 FECYYDWAJRSCHB-UHFFFAOYSA-N 456.468 5.374 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c(Cl)c1 22529035 JSNZLYXKORLVQQ-UHFFFAOYSA-N 460.382 6.715 0 40 JKAB Cc1c(Br)ccc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)c1C 22573049 TXDZEVWGMBDSDC-UHFFFAOYSA-N 464.157 5.234 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 22755793 KVJXJWQQZNYNDM-UHFFFAOYSA-N 496.057 6.922 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24610110 QWLHJZUKRVUGJF-UHFFFAOYSA-N 498.645 5.299 0 40 JKAB O[C@H](CSc1nnc(Cc2cccs2)n1C1CC1)Cn1c2ccccc2c2ccccc21 25058779 AXNILKQHQSHHHQ-SFHVURJKSA-N 460.628 5.526 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 27745814 CKUSJKJTEKUJMV-NRFANRHFSA-N 498.472 5.782 0 40 JKAB O=C(Nc1nc(-c2ccccc2)cs1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 28539345 BPECIAAOMSXOCS-UHFFFAOYSA-N 484.584 7.340 0 40 JKAB C[C@@H](C(=O)Nc1c(Cl)cc(Cl)cc1Cl)n1nnc(-c2cccc(C(F)(F)F)c2)n1 28672948 IESCFBFGQVMBFR-QMMMGPOBSA-N 464.662 5.519 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)c(Cl)c2)c(C)c1 32125108 UAYFACWZVBCVOO-UHFFFAOYSA-N 482.411 5.825 0 40 JKAB COc1ccc(-c2nc(-c3cccc(NC(=O)c4cc(F)c(F)cc4Cl)c3)no2)cc1OC 32610552 DCIWEWUECOUOPZ-UHFFFAOYSA-N 471.847 5.605 0 40 JKAB CCCCN1C(C)=CC(=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)C=C1C 32619755 OWXQACLOAQQMPP-UHFFFAOYSA-N 457.599 5.571 0 40 JKAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Cl)c(Cl)c3)N(c3cc(Cl)cc(Cl)c3)[C@@H]2C1 32640831 PTJQDVGGDZWPAD-IAGOWNOFSA-N 496.268 5.575 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)N3CCc4ccccc43)N(c3cc(C)cc(C)c3)C2=O)cc1 33447387 XWADLNZMIPGKRA-KOEQRZSOSA-N 497.620 5.378 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Br)c2)cc1 33748551 GSMKJQLTMQUPKO-UHFFFAOYSA-N 473.798 6.295 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 34771857 RHVKIPXORZNRFY-UHFFFAOYSA-N 474.966 5.027 0 40 JKAB COc1ccc(CCN2C(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)SC2=S)cc1 35039660 VVXRYCMXKQQBGJ-STZFKDTASA-N 455.988 6.053 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 35088329 IZXFIYNWGBUOEA-HXUWFJFHSA-N 477.461 6.333 0 40 JKAB O=C1N/C(=N/c2ccccc2Br)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 35646219 PEQHXCVBJKKVGN-ZDLGFXPLSA-N 494.197 6.908 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cc2c(C(F)(F)F)cc(-c3cccs3)nc2s1 36378210 JPGNVACEDWOZEX-HBUWYVDXSA-N 467.578 7.661 0 40 JKAB CN(C(=S)NCCCN1CCOCC1)[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 36575501 MCRVSVRNRBHWBE-YADARESESA-N 492.516 5.489 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nnc2-c2ccccc2O)c(C)c1 38173231 VTDQJCBXOKZAOL-UHFFFAOYSA-N 488.657 5.434 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 38753247 QIAMOGDWMOBANR-QFIPXVFZSA-N 491.034 5.659 0 40 JKAB COc1ccc(CN2COc3ccc4cc(-c5ccc(Cl)cc5)c(=O)oc4c3C2)cc1OC 41664709 MMVIGCNMLQAJNF-UHFFFAOYSA-N 463.917 5.483 0 40 JKAB Cc1cc(Sc2ccccc2)ccc1NC(=O)Cc1csc(NC(=O)c2ccccc2)n1 48314235 ROVTTYMJLOWDGR-UHFFFAOYSA-N 459.596 6.036 0 40 JKAB Brc1ccc(N=P(Nc2ccccc2)(Nc2ccccc2)Nc2ccccc2)cc1 57267208 NKDGXIGCBUCIDJ-UHFFFAOYSA-N 477.346 8.363 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)cc1 59459203 SFWBPILMCWXNEJ-UHFFFAOYSA-N 489.666 6.722 0 40 JKAB Cc1ccc(Cn2cc(S(=O)(=O)c3cccc(Cl)c3)c(=O)c3cc(F)c(F)cc32)cc1 67340602 RQQCYZWTDMQGQA-UHFFFAOYSA-N 459.901 5.123 0 40 JKAB O=C1C[C@@H](c2ccc(Cl)cc2Cl)c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc23)O1 96222253 MNUDQQPDKQRLFR-KRWDZBQOSA-N 453.277 5.913 0 40 JKAB biogenic Cc1cc2c(cc1C)N(CC(=O)Nc1ccc(F)c(Cl)c1)C(=O)CC(c1cccs1)=N2 101947780 PTNLXUSLNJFMNO-UHFFFAOYSA-N 455.942 5.654 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc1Cl 103985859 RMPLURDXSMZORX-LQNCWFGHSA-N 494.416 5.600 0 40 JKAB CCOC(=O)c1cc(OC(=O)CC23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)cc(C(=O)OCC)c1 105100354 RALOPXWWFVRHLD-DQCONPEVSA-N 493.394 5.069 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc(C)c1 106702875 BNYZEFQHEISOCR-QQXSKIMKSA-N 473.594 6.518 0 40 JKAB CCOc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCc1ccc(Cl)cc1 107590913 KUOXIKPBPKHFSF-UHFFFAOYSA-N 482.871 6.488 0 40 JKAB CCC(=O)O[C@]12CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)[C@H]1C2(Cl)Cl 118936251 WTVVSLHZSFIKCT-KGGQYSEBSA-N 453.450 6.260 0 40 JKAB Cc1c(NC(=O)COC(=O)c2ccc(Cl)c(Cl)c2)ccc(Br)c1Cl 139011747 BPCMJMGJKMYHIJ-UHFFFAOYSA-N 451.531 5.513 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1O[C@@H](C)CC 215268645 WJLHQEORVQSXBN-OMBDHMDGSA-N 463.958 6.292 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223026709 WASBYLMGJWDUDS-SANMLTNESA-N 497.060 5.682 0 40 JKAB CC[C@H](NC(=O)[C@@H](CC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223117280 NYLNSNJXJZPVTL-XZOQPEGZSA-N 497.488 5.684 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 223129781 DHIYLGVDQKFGHC-KRWDZBQOSA-N 495.845 5.123 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)Nc1ccc(CSc2ccccc2)cc1 223156830 FMORNVPSUFIBSH-ITYLOYPMSA-N 484.646 6.758 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(Cl)cccc1Cl 223177962 UJDSLPKMFUKRCF-VWLOTQADSA-N 483.439 5.621 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)Cc2ccccc2)c2ccc(C)c(Cl)c2)cc1 223190965 OAURHIKNNFFXOS-UHFFFAOYSA-N 485.049 5.290 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 223194764 DCCJRXJLONSHHH-QGZVFWFLSA-N 467.462 5.809 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1cccc2ccccc12 223221141 FXPAJJGAQQGKSO-PMERELPUSA-N 478.636 5.857 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 223259775 BFGDFHZJLUMYJN-ATIYNZHBSA-N 460.643 5.334 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1C 223405244 QFQKSFMIWWJTBI-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2ccc(C)c(C)c2)cc1 223409401 MLOZQJUHERMPAX-DEOSSOPVSA-N 478.658 5.610 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(CC)cc1 223415576 AZTILKVOMZQDKP-SFHVURJKSA-N 463.449 5.822 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223737728 QTAHRRKZKJJVBD-FCHUYYIVSA-N 490.412 5.574 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2ccccc2Cl)c1 223754303 DILXJLRQAIBNFJ-JCMHNJIXSA-N 471.047 5.530 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223789985 FDBBCLNZRJHARO-CLJLJLNGSA-N 472.614 5.717 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 223900849 DVQYLDVACBSPSB-QFIPXVFZSA-N 481.489 6.118 0 40 JKAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 223955351 ZIRKRNAYRVBMAZ-UHFFFAOYSA-N 477.973 5.379 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224184497 XBDXODOXSGSLFQ-HHHXNRCGSA-N 486.656 5.545 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224414631 PVSARYBCINQQQT-BJKOFHAPSA-N 463.965 6.620 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n(-c2ccccc2)c1C 224622292 MVGWWJRNDBSVKE-IZZNHLLZSA-N 454.599 5.680 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1 224721138 GDCGECRYMPOLLE-MRXNPFEDSA-N 477.830 5.121 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 224784815 QGLUOROXZJIDLN-SFHVURJKSA-N 461.433 5.792 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(OC(F)(F)F)cc1 224865401 HQLBAUBWEHRQIA-UHFFFAOYSA-N 484.883 5.073 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)ccc1F 224906183 AHXVNEOYQHKHKY-CLJLJLNGSA-N 471.605 5.563 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225121405 UZSVZXSQFLHOIA-RUZDIDTESA-N 485.068 5.900 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)N[C@@H](C)CC)cc1OCC 225123790 LSDXLKCHBUVZMV-FCHUYYIVSA-N 468.638 5.057 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cn2)cc1C 225151378 RVYPDHXSZPIUPM-KAYWLYCHSA-N 496.640 5.410 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 225314172 RPEIDNSGYMQGHI-IRXDYDNUSA-N 467.462 5.559 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 225328942 INHSYMSWDJFLOD-NRFANRHFSA-N 485.452 5.699 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1F 225377350 VPJGBDLYWLCLQI-RUZDIDTESA-N 470.654 5.358 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)c1 225651574 NJSRYEBDZIAPJA-KAYWLYCHSA-N 487.673 5.698 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 225747709 CGEQDWBSRQFMHT-FDDCHVKYSA-N 493.475 6.218 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 225749376 AQIRYJAZYJJCFU-QVKFZJNVSA-N 453.385 5.397 0 40 JKAB CN1CCC(Oc2ccc(CNC(=S)Nc3ccc(CSc4ccccc4)cc3)cc2)CC1 225772641 BFMMOVZASAIGQN-UHFFFAOYSA-N 477.699 5.939 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc2)cc1OC 225944133 HQKXMJSAFXAJMD-UHFFFAOYSA-N 451.566 6.066 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)[C@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)CC1 226283989 IOIZBKUMHAOUEQ-AZNYARLTSA-N 493.651 5.954 0 40 JKAB Cc1nonc1COc1ccccc1C(=O)N1CCC[C@@H]1c1cccc(Cc2cccc(F)c2)n1 257228587 FULGWSRZIIDSFM-RUZDIDTESA-N 472.520 5.059 0 40 JKAB COc1ccccc1Cc1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccccc3)o2)ccn1 257233785 GQSMDNCIJBKGBA-SANMLTNESA-N 467.569 5.627 0 40 JKAB O=C(c1ccccc1Cn1cccn1)N1CCC[C@H]1c1cncc(Oc2ccc(Cl)cc2)n1 257250248 JLSRQRKJEHMHLG-QHCPKHFHSA-N 459.937 5.144 0 40 JKAB COc1cc(C(=O)N2C[C@H]3CC[C@H](Cc4ccc(F)cc4)[C@H]3C2)ccc1OCc1ccccn1 257272021 NATWFBKACGPTNK-QFZWGZQFSA-N 460.549 5.149 0 40 JKAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4ccc(-c5scnc5C)nc4)C3)o2)cc1 257344372 ZWXOUHQKDUSYEA-HXUWFJFHSA-N 474.586 5.121 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2cc(Cl)cc(Cl)c2)cc1 260796140 WZFWHODGRHDLFD-SFHVURJKSA-N 491.440 5.417 0 40 JKAB C[C@@H](C(=O)Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408547658 KSGPUPLTEURWRM-GYYOUANMSA-N 487.065 5.673 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1NC(=O)c1ccc(Cl)cc1 408555676 FOUNQTYQZLDDAA-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB Cc1cc(S(=O)(=O)Nc2c(C)cccc2C(C)C)ccc1NC(=O)c1ccc(Cl)cc1 408606573 MJWVSAYDXSZAHX-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCCC1 408610261 OOZCSZVLEYIIMS-UHFFFAOYSA-N 483.461 5.413 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1 408666247 XSRNCCJXHQBBLA-UHFFFAOYSA-N 450.922 5.275 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1S(=O)(=O)NC1CCCCC1 408674965 FMTKUOOMFGXJOL-UHFFFAOYSA-N 491.824 5.519 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccccc2Sc2ccccc2)cc1 408680437 YZASWOICLMIAHI-UHFFFAOYSA-N 478.573 6.588 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1C(=O)N1CCCCCC1 408693091 GQQUFSPEWSWUNM-UHFFFAOYSA-N 464.587 5.179 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2cc(C)ccc2C)c1 408694303 IQGPCANSOZRBLU-UHFFFAOYSA-N 474.564 6.904 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2ccc(Cl)cc2)cc1 408699061 UJPWDCZPZOBDBP-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4cc(C)ccc4C)C(=O)[C@H]32)cc1 408731986 NTUVJLNETGZMIF-ACNFANBVSA-N 493.559 5.142 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2)C1=O)Nc1ccc(F)cc1 408866095 FQCJYXTVWVTQBX-HMAPJEAMSA-N 462.502 5.080 0 40 JKAB CCCN(Cc1ccccc1)C(=O)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 408978475 MGXZCFANXKIUQE-UHFFFAOYSA-N 469.635 7.139 0 40 JKAB O=C(O)c1ccc(-c2ccc(-c3nc(O)c4c5c(sc4n3)CCCCCC5)o2)cc1Cl 408999782 SARMQKYSNYPCDC-UHFFFAOYSA-N 454.935 6.335 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(C)cc3C)n(-c3ccccc3)c(=O)c2c1C 409115335 MAJWCAFLQBEYKG-UHFFFAOYSA-N 477.655 6.056 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3Cl)n(-c3ccccc3)c(=O)c2c1C 409121597 YVBDSMXXWYIJOP-UHFFFAOYSA-N 484.046 6.092 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1O[C@H](C)CC 409156722 OGYMXGKZKIKBFJ-FEMWLQECSA-N 468.575 5.246 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C1=O 409213898 VDDRPDFTBQPXSJ-XHFXOGKZSA-N 475.566 5.797 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)c2ccccc2)C1=O 409226832 VVJQEANBOUJDDM-XDHOZWIPSA-N 460.349 5.157 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCC(=O)Nc1ccccc1 409271198 KJFBBGWQCCIZAX-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1c(F)cccc1F 409325666 ZKHRJIDPDHDKMD-UHFFFAOYSA-N 471.312 5.106 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cc(C)cc(C)c4)C3=O)cc2)c1 409341535 FBERSAUULZDTNR-MFKUBSTISA-N 486.593 5.866 0 40 JKAB Cn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1cc2cc(Br)ccc2o1 409353644 OYASGXTYYUKBFD-UHFFFAOYSA-N 493.386 5.875 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1-c1ccc(F)cc1 575606339 GLDQIBJMVATGBU-UHFFFAOYSA-N 498.461 5.886 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc([C@@H]3OC[C@@H](c4ccc(F)cc4)C[C@H]3C(C)C)cc2)cc1 585293548 ZEPYLMKFNQAIEQ-PYISFFCESA-N 489.631 7.484 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC(Cc4ccnc5ccccc45)CC3)c2C)cc1 585294019 HGERRBPJIFXVNS-UHFFFAOYSA-N 450.582 6.314 0 40 JKAB Cc1nccn1CCC(=O)N1CCCCCCCCN(C(=O)CC(C)C)c2ccccc2C1 643554197 NCSKCUGWOZDYRL-UHFFFAOYSA-N 452.643 5.344 0 40 JKAB CC(C)N1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1=O 643554341 GWTUNGVVMROFHR-UHFFFAOYSA-N 466.597 5.091 0 40 JKAB O=C1NCCCCN(C(=O)c2cc3cc(Cl)ccc3o2)CCCOc2ccc(Cl)cc21 643558024 HGSSYRDRKIEQQK-UHFFFAOYSA-N 461.345 5.175 0 40 JKAB CCCOc1ccc(CN2CCCCCCCN(C(=O)C(C)C)c3ccc(C(=O)O)cc3C2)cc1 643583047 JSJXNVFBZHJBKC-UHFFFAOYSA-N 480.649 6.129 0 40 JKAB O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CCCNc2ccccc2C1 643589246 SQGFNCVHNYZWRQ-UHFFFAOYSA-N 478.434 5.409 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)cc1 642920 YOHOMEMMXMHHJV-UHFFFAOYSA-N 464.978 5.539 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 687345 IVXFQEBLPPSPAA-OAQYLSRUSA-N 486.041 5.118 0 40 JKAB O=C(c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl)N1CCCCCC1 848602 QUDHGQRQAPWFLO-UHFFFAOYSA-N 457.283 5.738 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3n2)cc1 848699 YPHKZZBVCGTMFT-UHFFFAOYSA-N 464.369 5.995 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 868928 RHLSJQALCKMRBN-UHFFFAOYSA-N 491.396 5.892 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)Nc2ccc(OC)cc2)cc1 884160 IABLCHWFJGKXCH-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c(C)c1 885088 BLCSGHCNPZTYCW-UHFFFAOYSA-N 499.636 5.890 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2ccc(C)cc2)c1 907376 QIGYJXUFYRZNAX-UHFFFAOYSA-N 485.613 5.430 0 40 JKAB CC[C@@H](Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1)C(=O)OCc1ccccc1 1904858 FDGIFGNXRNTLSY-XMMPIXPASA-N 458.510 6.103 0 40 JKAB CCCc1cc(=O)oc2c(C)c3c(cc12)CN(c1ccc2c(c1)c1ccccc1n2CC)CO3 2113314 FMPSQOAMXMWQQZ-UHFFFAOYSA-N 452.554 6.538 0 40 JKAB biogenic Cc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(F)cc2)c(C)c1 2143161 ZJAPNSCPCJQHNB-UHFFFAOYSA-N 467.591 5.551 0 40 JKAB Cc1ccccc1NC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)sc2c1CC[C@H](C)C2 2186019 ZRNWDHBBUFQIQS-DOTOQJQBSA-N 483.033 6.493 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 2208811 JRORJHUKQVEZEJ-MHZLTWQESA-N 481.592 6.330 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4ccccc4Cl)n(-c4ccccc4)c(=O)c23)CO1 2215155 NXJSGYFLVNHYTI-UHFFFAOYSA-N 469.031 6.244 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccc(C)cc1 2255122 LGIQPRFPHAMPBU-DNQXCXABSA-N 490.991 6.661 0 40 JKAB CCCCc1nc2sc3c(SCc4ccc(Cl)c(Cl)c4)ncnc3c2c2c1CCC2 2322259 SVXOEDTYDRQPRX-UHFFFAOYSA-N 474.482 7.670 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)s1 2401543 ZSKDLQGAUOZJTM-QFIPXVFZSA-N 491.588 6.029 0 40 JKAB CCCSc1nc(N2CCC(Cc3ccccc3)CC2)c2c3c(sc2n1)CO[C@](C)(CC)C3 2421189 PGTWTYNODYTPFU-HHHXNRCGSA-N 481.731 6.894 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1 2442251 PAFLEOYBSADWON-UHFFFAOYSA-N 497.393 5.875 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)s1 2627197 GRTOJFGBCKVYSU-UHFFFAOYSA-N 469.636 5.402 0 40 JKAB COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1c(-c2ccccc2Cl)noc1C 2767751 JWLJKXDIJMFEFO-UHFFFAOYSA-N 470.909 6.210 0 40 JKAB Cc1c(Cl)cccc1NC(=O)/C(=C/c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1 3205660 APHYJEGUOMONTI-HKOYGPOVSA-N 489.949 8.096 0 40 JKAB O=C(Nc1ccccc1NCCc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1 3217386 BUGVITRRKVZKEG-UHFFFAOYSA-N 464.594 6.508 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@@H]2Sc2nc3ccccc3o2)cc1 3227072 KIJTUCGXEFORGX-DQEYMECFSA-N 472.591 6.156 0 40 JKAB COc1ccc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1OC 3267439 SQXMNNXFSMWVOV-UHFFFAOYSA-N 466.584 5.056 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl 3271679 QHQCRDNUCQNNLG-UHFFFAOYSA-N 491.878 5.826 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCc1csc(-c2ccccc2)n1 3274312 ZZNBSQYQSLJAPU-UHFFFAOYSA-N 482.650 6.992 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2cn(CC)c3ccccc23)sc2c1CCCC2 3581915 YGDXBCAPAJJOGO-HNNXBMFYSA-N 456.633 5.898 0 40 JKAB O=C(Oc1ccc(-c2noc(-c3ccc(OC(=O)c4ccc(F)cc4)cc3)n2)cc1)c1ccc(F)cc1 3583792 FQDCLJUYHLLQCU-UHFFFAOYSA-N 498.441 6.120 0 40 JKAB CCOc1cc(C(c2ccccc2)c2cc(OCC)c(N)cc2OCC)c(OCC)cc1N 4707429 DFCQETPMESMGRY-UHFFFAOYSA-N 450.579 5.626 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)n2-c2ccccc2)cc1 6016555 DLBDDOFFQCSYHN-UHFFFAOYSA-N 454.559 5.104 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2-c2ccccc2)cc1 6089884 FPHPFGFAHQLBEQ-UHFFFAOYSA-N 496.592 5.923 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1 6147106 WULZLLHUQWLCGW-UHFFFAOYSA-N 497.375 5.731 0 40 JKAB Cc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2cc1C 6194818 AQMDXAXGJGWDIE-SIBVEZHUSA-N 468.605 5.177 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)Nc1nc(-c2ccccc2)cs1 6474501 NPNYJIFVONFKKU-UHFFFAOYSA-N 485.594 5.494 0 40 JKAB O=C(CSc1nnc(C2CCCCC2)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 6474653 JYVSECICWPCKAE-UHFFFAOYSA-N 494.970 6.718 0 40 JKAB CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 8455891 QJRWJSAEZKPDSG-RTBURBONSA-N 451.544 5.575 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1 8719156 DZEOSLCHXRMMRG-UHFFFAOYSA-N 482.407 5.373 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc(Br)cc1 8832742 RWRLJHXHOAJFHE-UHFFFAOYSA-N 493.382 5.658 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)s2)cc1 8871591 CAYXJBJHTSOTMH-UHFFFAOYSA-N 475.810 5.981 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1 8885111 FCAHAFGKQMSFLH-UHFFFAOYSA-N 466.406 7.253 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)c1Cl 8901259 YIHDZPBJIJXMKH-UHFFFAOYSA-N 496.807 5.756 0 40 JKAB O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)C12CC3CC(CC(C3)C1)C2 8923088 SGBGKVDRCMZKBH-JCQZWOIFSA-N 464.005 5.293 0 40 JKAB Clc1ccc(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)cc1 9013673 BSROIOYKLLTYLU-HSZRJFAPSA-N 460.924 6.884 0 40 JKAB COc1ccc(/C=C2\C[C@@H](C)CC3=C2NC(=S)N[C@H]3c2ccc(OC)c(OC)c2)cc1OC 9076047 LOFXRFQONVDWNU-WMHPCBBKSA-N 466.603 5.007 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc(F)cc5)nc4c32)cc1 9185540 KKVFJSBSJWGAEG-XMMPIXPASA-N 474.495 6.378 0 40 JKAB Cc1cccc(C)c1OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@H]3c1ccccc1 9192159 RXRHLQJPXFSXGB-AREMUKBSSA-N 484.559 6.759 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1 9220052 JLVJHBAGHLKUAN-OAQYLSRUSA-N 463.584 5.074 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(C)c2C)cc1 9237073 SIKNVQUVWYGMGG-ZEQRLZLVSA-N 485.613 5.358 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccc(OC)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 9345926 UPEYXADYXVQUMX-DQEYMECFSA-N 483.572 5.013 0 40 JKAB Cc1ccc(NC[C@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)cc1 9349573 LIHAMNDRZZTZLN-LJAQVGFWSA-N 482.627 7.910 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1 9366717 NXCFHJSXPZWUOM-UHFFFAOYSA-N 459.902 5.520 0 40 JKAB CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 9447838 LCCMMJLGFRBOOO-QFIPXVFZSA-N 491.927 5.724 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 9518490 HCIIFPDJJVNGPQ-UHFFFAOYSA-N 464.477 5.748 0 40 JKAB CCOC(=O)c1sc2ncnc(N[C@H](CCSC)c3nc4ccccc4s3)c2c1C 9579045 BGWPXOIOOJSAGU-CQSZACIVSA-N 458.634 5.692 0 40 JKAB CSc1ccc(-c2nc(-c3ccc(F)cc3)c(SCC(=O)NCc3ccco3)[nH]2)cc1 9674120 DVBACXPLTPSYPV-UHFFFAOYSA-N 453.564 5.606 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)cccc2c1=O 9712339 ZWQSVPZVMSCJDG-UHFFFAOYSA-N 466.537 5.259 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nnc(C)s2)cc1 9782045 SOJJUUHWMNDANX-QHCPKHFHSA-N 474.611 5.478 0 40 JKAB Cn1c(-c2ccc(Cl)c(Cl)c2)cnc1NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 9805798 ACUMOFZRKSUCPG-UHFFFAOYSA-N 460.449 7.307 0 40 JKAB CCC[C@H](NCc1c(C)n(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1ccccc1 10315459 VSJOGYJEPHUZBW-SANMLTNESA-N 451.441 7.936 0 40 JKAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 10422211 KECNCUZSBLKTEH-UHFFFAOYSA-N 461.547 5.139 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N1CCCc2ccccc21 10449508 XTUXPDYYWREUDO-UHFFFAOYSA-N 475.397 5.168 0 40 JKAB COc1cccc2c1O[C@H](c1ccc3noc(-c4ccccc4)c3c1)N1N=C(c3ccccc3)C[C@@H]21 11666735 DORXAFMSZNPINO-FREGXXQWSA-N 473.532 6.746 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)c1C 12311979 YVXRTPUBOLDAKV-UHFFFAOYSA-N 461.587 5.376 0 40 JKAB Cc1ccc(-c2csc(-n3nc(C)cc3NC(=O)[C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)n2)cc1 12441958 SNFKLMMDJMUEBK-OAQYLSRUSA-N 485.613 5.221 0 40 JKAB Cc1cc([C@@H]2CCCN2Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)no1 12523421 IAPVLXHZFRUUMX-NRFANRHFSA-N 451.983 5.815 0 40 JKAB COc1cc(C(=O)Oc2ccc(Cl)c(Cl)c2)cc(Br)c1OCc1ccccc1 12585946 WKUDCJDPIMMVES-UHFFFAOYSA-N 482.157 6.563 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccccc3Cl)cc2c1 12707001 KWKVYZAZIATUBP-UHFFFAOYSA-N 480.395 6.632 0 40 JKAB CCn1c(S[C@@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)nc2scc(-c3cccs3)c2c1=O 12821347 NKHWQMYJLXJCBJ-ZNMIVQPWSA-N 461.678 5.192 0 40 JKAB CCCCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=O 12883369 FUVHYKGTIDNSGT-BDYUSTAISA-N 492.579 5.181 0 40 JKAB biogenic COc1ccc(-c2nc(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)cs2)c(OC)c1 12948485 PAJHLSGGORNHRL-NRFANRHFSA-N 452.576 5.326 0 40 JKAB O=c1c2c(-c3ccc(F)cc3)csc2ncn1Cc1nc(-c2cccc(Br)c2)no1 12974238 RTKPAEJUPKHBBJ-UHFFFAOYSA-N 483.322 5.125 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCCc1ccc(Br)s1 13001028 TYSSYGWGVRZPSQ-IBGZPJMESA-N 491.838 5.384 0 40 JKAB COc1cc2nc(SCc3ccc(Cl)cc3)n(CCC3=CCCCC3)c(=O)c2cc1OC 13004716 QVHJJEOFEJWBTA-UHFFFAOYSA-N 471.022 6.250 0 40 JKAB COc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1 13024975 DDJQEQZTZHFLNE-QHCPKHFHSA-N 452.938 5.389 0 40 JKAB CC1=C(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](c2ccc(Cl)cc2)NC(=S)N1C 13060604 LIEBAVQBXMGOKJ-QGZVFWFLSA-N 455.889 5.012 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 13388406 BZGBZMOTEJYLML-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 13498038 SDOUPIPLNLFFTL-VWLOTQADSA-N 466.578 5.272 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499436 IFZUMOFBZAKNKJ-QHCPKHFHSA-N 462.598 5.023 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500789 PTVOMBVUQRGXCV-SANMLTNESA-N 484.648 5.872 0 40 JKAB CCOc1ccc2nc(Cl)c(CN(C(=O)c3cccc(OC)c3)C3CCC(C)CC3)cc2c1 13562028 ITKRZDYJTJSNBP-UHFFFAOYSA-N 467.009 6.517 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(N(CC)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 13585414 QRZHFUCARYTRCE-UHFFFAOYSA-N 480.630 5.570 0 40 JKAB O=c1oc2c3c(ccc2cc1-c1ccccc1)OCN(C1CCN(Cc2ccccc2)CC1)C3 13684334 LCJDHHMZLGGRBD-UHFFFAOYSA-N 452.554 5.277 0 40 JKAB biogenic Cc1ccc(-c2nc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)cs2)cc1 14635299 XXDCAMFQBRIKIC-UHFFFAOYSA-N 450.951 5.627 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Oc4ccccc4)cc3)sc2c1 15222101 RCLOSWBGFGDTDD-QFIPXVFZSA-N 457.555 5.874 0 40 JKAB CSCC[C@H](NC(=O)c1cc2c(C)nn(-c3ccccc3Cl)c2s1)c1nnc2ccccn12 15554650 MVWUVOBSILHHSI-KRWDZBQOSA-N 497.049 5.316 0 40 JKAB CC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)c1 15911100 XPHXQLXTEUJLFC-UHFFFAOYSA-N 486.475 5.396 0 40 JKAB O=C(N[C@H](OC[C@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1cccc2ccccc12 16041281 VRSQERDXHFMAAL-PIPMEXSNSA-N 469.840 5.547 0 40 JKAB biogenic Cc1ccccc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)N[C@H](C)CCc3ccccc3)nc21 17143740 WEQJAVXVYDXHSZ-MRXNPFEDSA-N 496.683 5.043 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(Nc4ccc(C)cc4)n3)cc2)cc1 17307452 ZSAADBTXEOREEE-UHFFFAOYSA-N 453.546 6.232 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1cc(Cl)cc(Cl)c1 19927889 ZROQLRQZGHOUBJ-UHFFFAOYSA-N 458.168 5.272 0 40 JKAB COc1ccc2nc(Cl)c([C@@H]3Nc4nc5ccccc5cc4C(=O)N3c3ccccc3)cc2c1 20259502 VKXOWQFMRSOAPF-AREMUKBSSA-N 466.928 6.216 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccccc5)cc4)ccc3o2)cc1OC 20411944 STSOTZNEPIDAEN-UHFFFAOYSA-N 450.494 6.431 0 40 JKAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)cc2C[C@H]1C 20449242 PWLBKNWEFNMPEZ-MRXNPFEDSA-N 470.978 5.485 0 40 JKAB CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 20462691 MWPHUAVSGXZSPC-KRWDZBQOSA-N 472.994 5.670 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3)CC2)cc1 20528941 JNJUJOGBJHDLQS-GIJQJNRQSA-N 481.640 5.987 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1 20610296 XCJHDWBMZKJOTP-UHFFFAOYSA-N 472.932 6.293 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1 20611283 ZDBCAYJKLILGTM-ACCUITESSA-N 498.970 6.611 0 40 JKAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 20686668 ZSFZLOGYCIJBGY-OAQYLSRUSA-N 491.638 5.499 0 40 JKAB CCOC(=O)C1=C(C)N[C@H]2S/C(=C\c3c[nH]c4ccccc34)C(=O)N2[C@@H]1c1ccc(C(C)C)cc1 22745653 AJTACQSVBMIVIL-TUYNTKADSA-N 487.625 5.673 0 40 JKAB COC(=O)[C@@H](N[C@@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1)c1cccc2ccccc12 23017695 JUFDASFVZXYPQR-SVBPBHIXSA-N 489.015 5.579 0 40 JKAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCC([C@H](O)c3ccccc3)CC2)c1 23384673 MYMDRLFRQGCOCN-GDLZYMKVSA-N 481.596 5.193 0 40 JKAB C[C@@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(=O)N(C)Cc1cccc(F)c1 24093186 HLPCHFUDCPFIPY-RTBURBONSA-N 499.631 5.232 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2cc(C)cc(C)c2)CC1=O 27792590 SVVSJDWSRKIMMG-NRFANRHFSA-N 455.558 5.261 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Br)cc2)N(CCc2ccccc2)C3=O)cc1 32593534 TVERXLZGCXIBBK-RUZDIDTESA-N 488.385 5.636 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)c(C)c1 33265036 CNEGJXUKQHSLGA-UHFFFAOYSA-N 474.586 5.051 0 40 JKAB CCCOc1c(Cl)cc(C(=O)Nc2ccc(I)cc2)cc1OCC 33573751 BNELBSYNCZFWAP-UHFFFAOYSA-N 459.711 5.384 0 40 JKAB O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C\c1ccc(OCc2ccccc2)cc1)CCCC3 33577363 OEQFLBSQTBNHMR-PGMHBOJBSA-N 452.510 5.398 0 40 JKAB O=C(NC(=S)Nc1ccccc1Br)c1sc2cc(Cl)ccc2c1Cl 33761407 YRBCVJSZIDGHTR-UHFFFAOYSA-N 460.205 6.097 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 35078988 OSBHOUULSXAFFH-UHFFFAOYSA-N 494.956 5.257 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccccc3OC)=NC2=O)ccc1OCc1ccccc1Cl 35645676 KHBMGHIYSXNZKI-BUVRLJJBSA-N 495.000 6.409 0 40 JKAB CCc1cccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4cccc(Cl)c4)nc23)c1 40484995 QDGAHVNRAKQNJW-UHFFFAOYSA-N 456.933 5.171 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccc(F)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 46059066 WXCZJLINYAYCLN-UHFFFAOYSA-N 468.575 5.816 0 40 JKAB C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCC(CN(C)Cc2ccccc2)CC1 60377481 IPGUQZDKRRNXQU-QGZVFWFLSA-N 467.963 5.530 0 40 JKAB Cc1ccccc1[C@H]1CC(c2c(C)nc3ccccc3c2-c2ccccc2)=NN1C(=O)CCC(=O)O 62602341 JWMNTVFYNUZJAR-AREMUKBSSA-N 477.564 6.061 0 40 JKAB CC(C)n1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc2c(c1)OCCCO2 64987278 JSNVVJHYZJHGDZ-UHFFFAOYSA-N 476.961 5.211 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2cccc(F)c2)nc1 67294823 YUABOIAYPWHEDU-ROMGYVFFSA-N 452.283 5.523 0 40 JKAB CCCCc1ccc([C@H](NC(=O)C2CCN(C(=O)N3CCCC3)CC2)c2cccs2)cc1 69929016 DPGGIZMXXPZEMX-DEOSSOPVSA-N 453.652 5.224 0 40 JKAB COc1c2c(cc3c1[C@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@H](C)C4(C)C)N(C)CC3)OCO2 72330372 RXLGJHRPYZIAAS-RTFZILSDSA-N 465.634 5.590 0 40 JKAB biogenic C[C@H]1CC2(CCCC2)N2C(=O)C3(c4cc(F)cc1c42)N(Cc1ccccc1)CCN3Cc1ccccc1 95115732 NLWRMQVRANUESI-QHCPKHFHSA-N 495.642 6.163 0 40 JKAB Cc1ncc(CN(C)Cc2ccccc2)c2cc(-c3cc(=O)oc4cc5c(cc34)CCC5)oc12 96116447 WTFAQJKXYOCEIF-UHFFFAOYSA-N 450.538 6.030 0 40 JKAB biogenic Cc1c(-c2nnc3sc(/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)nn23)oc2ccccc12 96194394 GZSWFFILRSQIMJ-DHZHZOJOSA-N 493.375 7.645 0 40 JKAB O=C(Nc1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)s1)[C@H]1COc2ccccc2O1 96346584 BYEMVUXUZORKPL-HXUWFJFHSA-N 465.918 5.429 0 40 JKAB ClC1=CC2[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C1[C@@H]1C3c4ccccc4C(c4ccccc43)[C@@H]21 101009904 KAXAVPHOMPMETI-NOTRDPCHSA-N 495.065 8.416 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4cccc(OC)c4)C3=C(O)C2)cc1 101431151 WBXJKNDBTIKCIF-ONOMSOESSA-N 468.553 6.274 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OC(=O)c1ccc(C)cc1 106701884 PGAOBSJHQDYZKE-XYGWBWBKSA-N 487.577 6.158 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4cccc(C)c4C)CC3=O)cc2)cc1C 138937518 GUHLSCLUDGIJEN-QFIPXVFZSA-N 486.568 5.247 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 222558431 UDXFPYQXDGZKRN-NRFANRHFSA-N 485.452 5.698 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 222796928 IMUFGSJSSDPLSH-OAQYLSRUSA-N 493.431 5.029 0 40 JKAB C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222846345 VFFREGJERXSTBC-KRWDZBQOSA-N 489.830 5.923 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222866719 KMPVPGVEEPZQRJ-HNNXBMFYSA-N 485.452 5.698 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 223170259 BMTLWXLFMUERLE-GDLZYMKVSA-N 470.657 5.827 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccc(Cl)cc2)cc1 223180698 GUPDGVMZJYCAFW-IBGZPJMESA-N 483.033 5.210 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cccc(C)c1 223195851 BAKFLNMNRLLCCG-OALUTQOASA-N 491.495 5.323 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl 223199962 MDXIDPMNFYVVKY-HUUCEWRRSA-N 483.809 5.116 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 223317509 LZLCJLJDIFEYLA-HXUWFJFHSA-N 453.435 5.170 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 223360160 GKTAQYFYRRIBKN-SUYBVONHSA-N 498.711 6.606 0 40 JKAB CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223388320 DKRHORQYNFXYNX-RUZDIDTESA-N 485.411 5.669 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 223397034 MTKBRTSQFBXZER-AREMUKBSSA-N 495.088 5.740 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1cccnc1 223453799 KDRZEDJQZJLTFE-GOTSBHOMSA-N 480.424 5.747 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223486494 ARBUBFHXUVQBTE-HHHXNRCGSA-N 490.619 5.278 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 223539908 VHDRCOTUXJUMLO-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 223712175 IDMYCLBAZOMTTP-AMGIVPHBSA-N 492.660 5.614 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 223806817 AFOLVNZMYVCRMC-NRFANRHFSA-N 495.845 5.205 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223866236 UKPUEFCINIFZQP-MRXNPFEDSA-N 465.421 5.223 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223919908 KJUPZDWHRJVLPU-GFCCVEGCSA-N 462.204 5.396 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 223992672 HTYIAYPSAVEJPF-JIPXPUAJSA-N 493.047 5.446 0 40 JKAB Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)ccc1Cl 224003736 MTYLSJIXULBRGC-INIZCTEOSA-N 497.850 5.810 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1C 224087450 HQYQWYAXDAZWNZ-QFIPXVFZSA-N 464.631 5.377 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 224324478 CNWHWLHRWVFXRL-JOCHJYFZSA-N 465.396 5.541 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 224352151 XEHGDHLIVYIIEJ-DEOSSOPVSA-N 457.014 5.365 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)C2CCN(Cc3cccc(Cl)c3Cl)CC2)cc1 224541684 WLDVBTAFZQEUTD-UHFFFAOYSA-N 463.449 5.698 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccccc1C(C)C 224566118 AMMQVNPTKUWBLZ-UHFFFAOYSA-N 492.830 8.000 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1cccc2ccccc12 224632655 AIFMROHNUABAIB-UHFFFAOYSA-N 489.571 7.862 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccn(C(C)(C)C)c3)cc2)cc1 224734711 NCVLWULZLVCXGR-SXOMAYOGSA-N 498.652 6.616 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)nc1 224862114 VVKYNRUBZIULJX-PKTZIBPZSA-N 461.978 5.112 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 224865994 XYXPSXLBCFRIRS-OAQYLSRUSA-N 469.840 5.769 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224904513 HEPSESWLMBXRCJ-KRWDZBQOSA-N 479.448 5.613 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2cccc(OC(C)C)c2)S(C)(=O)=O)cc1 224911127 KPWXMYJFTUHNFY-OAQYLSRUSA-N 474.667 5.386 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccccc3Sc3ccccc3)o2)cc1 224913415 AJXPRTPTILAOON-UHFFFAOYSA-N 478.573 7.421 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1 224986551 IPRABPBZKQZBCW-ULJHMMPZSA-N 488.927 6.144 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 225036384 HLCZTNSSCWEFQK-HHHXNRCGSA-N 480.718 6.101 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)s1 225058111 XRHQMMQKWMXBBI-UHFFFAOYSA-N 476.649 5.019 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 225073877 PTIHVDOXEPBLNC-NRFANRHFSA-N 477.468 5.016 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1 225130957 JNFIPTPMGYFHSJ-DEOSSOPVSA-N 473.082 6.079 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1 225224073 PDDWSHUBISLPLG-LJQANCHMSA-N 491.495 5.406 0 40 JKAB CC[C@@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225308876 FGIFECJRVXMIMD-RTWAWAEBSA-N 493.069 5.392 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225390323 NOQVFGRCXGWIDM-LJAQVGFWSA-N 486.631 5.766 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 225496342 YGFXUBWTQWMCMC-FDDCHVKYSA-N 479.061 5.743 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 225615838 DZLCISCLKGALFQ-VGSWGCGISA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 225615867 DZLCISCLKGALFQ-JTSKRJEESA-N 481.489 5.949 0 40 JKAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)NC(c1ccccc1)c1ccccc1 225833670 BZKKUVGNZOVWDH-UHFFFAOYSA-N 459.549 6.242 0 40 JKAB CC(C)c1nc(Cc2ccc(NC(=O)[C@@H]3CCCN(Cc4ccc(Cl)cc4Cl)C3)cc2)no1 225907882 VQUSBSJGMNQWNF-LJQANCHMSA-N 487.431 5.941 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1 245226251 MEQKVXZWXDEHLB-CWFSZBLJSA-N 472.994 5.373 0 40 JKAB Cc1nccn1Cc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4ccncc4c2)C3)c1 257231677 GHUVFJNVHSACTM-NSOVKSMOSA-N 450.586 5.414 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)c(Br)c1 260922732 RJGLEEDIQPMFET-UZFJHSOTSA-N 498.446 5.564 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3Cl)ccc2Cl)c1 408546810 GOBHCSHTHVIYLB-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc(Br)ccc1OCc1ccccc1 408587716 TZFSHEBCMVQJKK-UHFFFAOYSA-N 450.254 6.299 0 40 JKAB CC(C)c1cc(I)ccc1NC(=S)NC(=O)c1ccc(Cl)cc1 408594149 GIAZDTBJDYLEPL-UHFFFAOYSA-N 458.752 5.195 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1Oc1ccccc1 408598250 YLPNOQWTKSQUIF-UHFFFAOYSA-N 478.614 5.661 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1Cl 408608576 RLJMFUSRUPNVTQ-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(=O)(=O)c2ccc(C)cc2)cc1 408620394 JJWKPJJTLPNZSB-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C(=O)c3c(-c4ccccc4)cc4ccccn34)ccc21 408635465 BQFLVZDKAIAYJK-UHFFFAOYSA-N 457.533 6.556 0 40 JKAB Cc1ccc(C)c(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1 408648164 VJSHVVDUMQNQPF-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1NC(=O)CC 408698842 SELBFNHVAVHCJE-UHFFFAOYSA-N 456.589 5.386 0 40 JKAB COc1ccccc1CNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704170 KQNUAYNSKODLFW-RUZDIDTESA-N 466.990 5.053 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2c(C)n(Cc3cccc(F)c3)c3ccccc23)S1 408803958 VDMXTTXGMVJKPP-UHFFFAOYSA-N 491.011 6.862 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(F)cc2)N[C@@H]1c1cccc(Br)c1 408985893 BJODGJPLZRNHQP-LJQANCHMSA-N 463.372 5.359 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCc2ccc(Cl)cc2Cl)=N1 408994400 ZLSSHFNHXDJFSU-QHCPKHFHSA-N 482.436 6.840 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 409012446 IDQCSNPDAAARFC-UHFFFAOYSA-N 486.808 6.081 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)Cc2ccccc2)c(C)c1 409057421 PUMDOSRMZFXUSZ-UHFFFAOYSA-N 474.985 5.234 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccc(C(C)C)cc2)cc1 409114485 HRJLDNAQUNVHGC-UHFFFAOYSA-N 464.631 6.076 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1cccc2ccccc12 409116711 KCRIHENKLWPIPN-UHFFFAOYSA-N 490.441 7.809 0 40 JKAB Fc1ccccc1COc1c(Br)cc(CNc2ccccc2)cc1Br 409120300 TUJXMDHJAOCWTB-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB Cc1ccc(COc2c(Br)cc(CNc3ccc(Cl)cc3)cc2Br)cc1 409179215 NXAKLDRQVXGRIZ-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC 409192612 FJUOYMOJSTUELO-DHDCSXOGSA-N 454.729 5.361 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(C)cc2C)nc1-c1ccc(Cl)c(Cl)c1 409194018 KHDKQNOAHLZCHL-UHFFFAOYSA-N 475.441 7.288 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(Br)c2)cc1)c1ccccc1 409226429 NUQCVWORTNSSHK-KRWDZBQOSA-N 487.419 5.060 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 409240552 QLSAHLKMRPYOAO-WOJGMQOQSA-N 480.355 5.622 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 409310166 RMJGIIADOBIQEA-UHFFFAOYSA-N 485.049 5.821 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)N2 409336137 LUUZEROWWZRRER-ZPTXYVIGSA-N 459.973 6.914 0 40 JKAB Cc1ccc(CN(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367133 GRZISKWEAACSEY-UHFFFAOYSA-N 485.049 5.081 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)c1 409406072 AEDLGRLVCNEPSA-UHFFFAOYSA-N 496.938 6.337 0 40 JKAB O=S(=O)(c1ccc(F)cc1)n1nc(Nc2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1 575442834 FPDWMEMZHSWJME-UHFFFAOYSA-N 477.348 6.053 0 40 JKAB Cc1cc(OC[C@@]2(O)CCCN(Cc3cccc(OCCCn4ccnc4C)c3)C2)cc(C)c1Cl 585272995 MIGOBGFLCIKMED-MUUNZHRXSA-N 498.067 5.337 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nnc2-c2ccc(Cl)cc2)cc1 649889 USIAUGNTFVBWMH-UHFFFAOYSA-N 491.016 5.668 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccs3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 884662 HXYKCNYCDHYCPM-LJQANCHMSA-N 461.656 5.844 0 40 JKAB COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)c(OC)c1 1080674 IEQHBJQTPGJDJS-AREMUKBSSA-N 468.557 5.598 0 40 JKAB Cc1c(OC(=O)c2ccc(Cl)cc2Cl)cccc1OC(=O)c1ccc(Cl)cc1Cl 1865958 LTHOINKNNAYDCP-UHFFFAOYSA-N 470.135 7.047 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 1953661 CMJKINVBKWCSHI-UHFFFAOYSA-N 499.876 5.389 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2c(C(C)C)cc(Nc3cc(C)ccc3C)cc2C(C)C)cc1 2024227 WGOGXFXQNPFFDR-UHFFFAOYSA-N 451.632 7.370 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1ncnc2sc3c(c12)CCC3 2106495 KJMVTTWKTRNITD-UHFFFAOYSA-N 499.639 5.717 0 40 JKAB Cc1ccc(OCCSc2nnc(-c3ccc(NC(=O)c4ccccc4F)cc3)n2C)cc1C 2185518 FLPCAMFDOVWFFQ-UHFFFAOYSA-N 476.577 5.661 0 40 JKAB COc1ccccc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 2295355 FKRBDDLRBOGIRY-UHFFFAOYSA-N 480.955 6.955 0 40 JKAB Cc1cccc(C(=O)N2c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C(=O)C2(C)C)c1 2311215 RQIGDLSCFLBPQH-UHFFFAOYSA-N 453.369 6.274 0 40 JKAB COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@]32c2ccccc2)cc1 2373976 DYWADYLSDWXVEG-PVTPYKNESA-N 476.532 5.068 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)c(Cl)cc12 2394800 CVANOTIJMKBHFV-QHCPKHFHSA-N 485.964 5.960 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Br)cc2)n1 2411154 OJJOIBYCSLCIEW-QGZVFWFLSA-N 487.762 5.724 0 40 JKAB CCCCOC(=O)c1ccc(N[C@H](NC(=O)c2cccs2)C(=O)c2ccc(C)cc2)cc1 2672390 KAODNTIUFGALFU-HSZRJFAPSA-N 450.560 5.064 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccccc2)c1 2684582 QJOKSVXUIWXLNP-UHFFFAOYSA-N 450.567 6.127 0 40 JKAB Cc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccccc23)c1 2693102 UVGUVZGPVFEFLF-UHFFFAOYSA-N 463.950 5.124 0 40 JKAB O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1Cc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 2729963 OHMOUVAXIFXHLY-QFIPXVFZSA-N 498.435 5.520 0 40 JKAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccccc2C)nc2ccccc12 2751536 JDABIRPWNYTVJK-UHFFFAOYSA-N 478.573 6.978 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(S(=O)(=O)Nc5ccccc5)cc4)cc3)sc2c1 3231005 BNWSWKRCKZVTPB-UHFFFAOYSA-N 499.617 6.325 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc21 3234486 WDLSYFOBBSNWDD-JLHYYAGUSA-N 488.540 5.035 0 40 JKAB CCc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3cccc(Cl)c3)n2CC(C)C)cc1 3266760 ZMWVGTFZLGEHJX-KRWDZBQOSA-N 473.042 5.848 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3C3CCCCC3)S[C@H]2C(=O)c2ccc(F)cc2)cc1OC 3350223 OFWQMLMOPVMDMC-JTHBVZDNSA-N 482.581 5.124 0 40 JKAB COC(=O)c1c(C(C)(C)C)oc2c1cc(NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccccc12 3368353 WGGHLNBFZMWYFU-UHFFFAOYSA-N 479.598 6.594 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1c(Cl)cccc1Cl 3491042 UIIBKJFNZSPYPK-UHFFFAOYSA-N 470.381 5.482 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN3CCCCCC3)cc12 3628242 ILLZANSUCOVAMF-HSZRJFAPSA-N 464.606 5.040 0 40 JKAB COc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2cc3sc(=O)oc3c3ccccc23)cc1 3653792 CMGJONDKZZOBLV-UHFFFAOYSA-N 491.546 5.052 0 40 JKAB CC(C)COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Br)cc2)cc1 3666305 ZPKQTMKXBBLWMZ-QHCPKHFHSA-N 451.364 6.255 0 40 JKAB CCC[C@@H]([C@@H](CC)CNC(=O)Nc1cccc2ccccc12)N(C)C(=O)Nc1cccc2ccccc12 4975065 VIXDRDZJCSXRCV-ZTOMLWHTSA-N 496.655 7.473 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3nc4cc(C)ccc4cc3c2N)sc(C(C)=O)c1C 6089495 DMAVKMTZYJWPGM-UHFFFAOYSA-N 467.572 5.342 0 40 JKAB O=C(NCc1cccnc1)/C(=C\c1ccc(-c2cccc(Cl)c2)o1)S(=O)(=O)c1ccccc1 6165907 BPFNSELFCTXMPT-BUVRLJJBSA-N 478.957 5.126 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCCC4(CCCCC4)C3)cc2c1 6301202 IFRPWHZPLLJHKP-HHHXNRCGSA-N 496.659 5.315 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)N3CCCc4ccccc43)c2c1 6844198 JFRRQSUBBOCGKV-UHFFFAOYSA-N 457.574 6.070 0 40 JKAB Cc1ccc(C(=O)N(c2ccc3oc4c(c3c2)CCCC4)S(=O)(=O)c2ccc(F)cc2)cc1 8439000 NBMSUOJZCXPPMX-UHFFFAOYSA-N 463.530 5.795 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)cc1 8833152 SVCSMTXOWSAEOA-UHFFFAOYSA-N 478.017 6.961 0 40 JKAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1 8833875 WRWZUOIKYBHXEB-UHFFFAOYSA-N 453.592 7.161 0 40 JKAB CCN1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2Cl)CC1 8898323 RWQZSTGMKDQXSM-XBXARRHUSA-N 497.879 5.315 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1 8900180 BVOMMIQFRZRMAO-UHFFFAOYSA-N 486.753 6.102 0 40 JKAB COc1ccc(CN2CC(=O)N3C[C@H](c4ccccc4Cl)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8952534 FQVVYZZANPTOMH-MNNSJKJDSA-N 499.998 5.062 0 40 JKAB biogenic O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)Nc1ccc2ccccc2c1 9056610 XAGPLNFYBPBRON-UHFFFAOYSA-N 475.593 5.276 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)Nc2ccccn2)c1 9096593 QGHCVKDEFKSQRP-GDLZYMKVSA-N 488.547 5.422 0 40 JKAB CCn1c(NCc2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)nc2ccccc21 9113528 JTUIZTQKXZWDEI-PMERELPUSA-N 471.608 7.024 0 40 JKAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3c(Cl)cccc3Cl)cc2O)cc1 9129980 CWOGSMCNPZKQJT-UHFFFAOYSA-N 468.340 5.993 0 40 JKAB biogenic Cc1ccc(-c2nnc(SCC(=O)N(C)Cc3cccs3)nc2-c2ccc(C)cc2)cc1 9255937 VULLOPISPLUVMO-UHFFFAOYSA-N 460.628 5.635 0 40 JKAB CC(C)(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 9309852 ZQKBCAGUIHMRAV-ZCYQVOJMSA-N 495.848 7.642 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n2)c(C)c1 9367477 SKYQRTZRILNZFC-QZTJIDSGSA-N 497.686 5.654 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CC[C@@H]3NC(=O)N([C@@H](C)c4ccccc4)C3=O)ccc21 9423122 NBBYYIDIRDSHCV-MBSDFSHPSA-N 468.557 5.215 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(CC)cc2)cc1 9679420 RVOYICRSUSJEDQ-MUUNZHRXSA-N 495.579 5.964 0 40 JKAB CCCCN1C(=O)CC[C@H](C(=O)N[C@@H]2CCSc3ccccc32)[C@H]1c1ccc(OC)cc1 9712275 JQRIEIGPRHQBJI-SGIRGMQISA-N 452.620 5.128 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)c3ccccc3n2)cc1OC 9714320 PGGFJUQLJTWHJO-UHFFFAOYSA-N 467.525 5.064 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1)Nc1cc(F)ccc1F 9752515 TTZAAEVQODDJLQ-UHFFFAOYSA-N 455.486 5.267 0 40 JKAB COc1ccc(-c2nc(C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)cs2)cc1OC 9780829 UENDAUMBENZNHO-INIZCTEOSA-N 465.600 5.457 0 40 JKAB O=C(CCCC(=O)Nc1ccc(OCc2ccccc2)cc1)NCCc1ccc(Cl)cc1 9851569 DTWGTPDGJYSVMX-UHFFFAOYSA-N 450.966 5.387 0 40 JKAB O=C(Nc1ccccc1)c1ccc(CSc2nnc(COc3ccc(Cl)cc3)o2)cc1 9909367 JTNSTGVOZAJAOK-UHFFFAOYSA-N 451.935 5.847 0 40 JKAB CC(C)n1ncc2c(C(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4F)c3)cc(C3CC3)nc21 9996129 PJDNUSQTGDDMOE-UHFFFAOYSA-N 493.564 5.082 0 40 JKAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1 10339173 OAJWXDBSUSZLGC-SFHVURJKSA-N 472.994 5.542 0 40 JKAB CC(C)Oc1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 10362013 UGLNUNBUVBVTFP-UHFFFAOYSA-N 472.994 5.346 0 40 JKAB O=C1N[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)/C(=C/c2ccccc2Cl)S1 11859702 FTEQKSXOHZXYQZ-PXKPWODBSA-N 459.958 6.035 0 40 JKAB Cc1ccc(S(=O)(=O)C(C#N)=Cc2ccccc2OCc2ccc(Br)cc2)cc1 11990331 QIKHJWVOSNHFQX-UHFFFAOYSA-N 468.372 5.675 0 40 JKAB CCOc1ccc(-c2nc(COC(=O)c3nnn(-c4cccc(SC)c4)c3C)c(C)o2)cc1 12416114 RBAOQQJMGBOCNY-UHFFFAOYSA-N 464.547 5.017 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3ccccc3)(Oc3ccccc3)C(C)(C)C)ccc21 12524610 VPLLVNSKNKBPAB-UUWRZZSWSA-N 466.565 8.765 0 40 JKAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1cccc(F)c1 12714782 UDZLCMJEEXENEP-XMMPIXPASA-N 480.511 5.039 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)NCC(=O)Nc1ccccc1Br 12930462 JFXSJXOVJKWRIL-UHFFFAOYSA-N 497.176 5.098 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2C(=O)N[C@H]2CCSc3ccccc32)cc1Cl 13028613 RKVWYORFDZWBBX-FQEVSTJZSA-N 482.989 5.333 0 40 JKAB CC1CCN(C(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C(C)(C)C)C4)CC1 13065341 AEFBHQAIHJXZMO-QGZVFWFLSA-N 457.709 6.070 0 40 JKAB CC1CCC(C(=O)Nc2ccccc2)(N(Cc2ccccc2)C(=O)/C=C/c2cccs2)CC1 13100724 ZQQBHWVJYIUZBC-CCEZHUSRSA-N 458.627 6.378 0 40 JKAB Nn1c(COc2cccc(Br)c2)nnc1SCc1ccc(-c2ccccc2)cc1 13134054 CIUNWHJFXLGOSN-UHFFFAOYSA-N 467.392 5.293 0 40 JKAB O=C(COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1)NCc1ccccc1 13145367 OEUBDCOWVCGDNR-UHFFFAOYSA-N 465.958 5.852 0 40 JKAB O=C(NC[C@H](c1cccs1)c1c[nH]c2ccccc12)c1ccc(COc2ccc(Cl)cc2)cc1 13147744 MUISNGKTXIXJHG-VWLOTQADSA-N 487.024 7.024 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccc(OCc4ccccc4)cc3)c2n1 13149145 HLLYKXUNLUMVAJ-UHFFFAOYSA-N 467.352 6.447 0 40 JKAB C[C@@H](CCc1ccc(CC[C@@H](C)OC(=O)Nc2ccccc2)cc1)OC(=O)Nc1ccccc1 13402441 FATUOTAACMONKF-SZPZYZBQSA-N 460.574 6.826 0 40 JKAB biogenic CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499457 WZSYYAUHYGIOOG-XMMPIXPASA-N 464.658 5.563 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCc2ccc(Cl)cc2)cc1Cl 13609532 PSPDXQFWVQISLL-UHFFFAOYSA-N 453.325 5.421 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)N1c2ccccc2Sc2ccccc21 13717144 ASDPNGGFGRSUQD-UHFFFAOYSA-N 454.620 8.122 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 13769975 DXAJYYYGWXEGMZ-HYBUGGRVSA-N 495.398 6.142 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2ON1c1ccccc1 13778648 ZJLRIAFKGZDUFS-SGNDLWITSA-N 492.362 5.834 0 40 JKAB O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc(Br)ccc1OC(F)F 13959804 FZUFEIVEQKOZRO-UHFFFAOYSA-N 483.378 6.227 0 40 JKAB Cn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1-c1cccs1 14062423 IFKLLMKTXMDNRO-UHFFFAOYSA-N 492.449 5.160 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1cccc(OC(C)C)c1 14269232 JCAKAYJTSNNPFU-UHFFFAOYSA-N 472.566 5.682 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1cccc2ccccc12 14269288 CRHBFCXVDVRDOJ-UHFFFAOYSA-N 464.546 6.048 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)c1 14270693 WYBKUBUAWIMKEK-UHFFFAOYSA-N 459.571 6.027 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)cc1 14275098 UIIOXAVBCHMPQW-LFYBBSHMSA-N 492.000 6.504 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3n2)cc1 14278419 OCCMKPJVRNWUDG-UHFFFAOYSA-N 482.628 6.828 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1 14401291 UBJCKWKXZYQLQC-UHFFFAOYSA-N 460.555 5.275 0 40 JKAB CC(=O)Nc1cccc([C@H](C)N(Cc2ccccc2)C(=O)COc2ccc3ccccc3c2)c1 14729576 FJKFFVAVGLUVTD-NRFANRHFSA-N 452.554 5.967 0 40 JKAB Cc1cc(C)c2nc(NC(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3)sc2c1 15326044 LYDGUWYSYLNNOD-UHFFFAOYSA-N 472.599 5.287 0 40 JKAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2C=Cc3c(ccc4ccccc34)N21 16034903 GYQNRUGZXLYVIO-ZZXHUEHTSA-N 470.528 5.113 0 40 JKAB Cc1ccc(C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c2ccco2)cc1 16157833 LMWCYBMIYMUUPU-UHFFFAOYSA-N 493.151 5.262 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)S2)cc1 16161913 BMEHEZPNBDGZJR-SNXNUMJZSA-N 454.935 5.460 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1CCc1ccccc1 16736121 BUFWSRBNVUKXTC-QFIPXVFZSA-N 450.321 5.888 0 40 JKAB CCOc1ccc(NC(=O)Cn2nc(COc3ccccc3)n(-c3ccc(CC)cc3)c2=S)cc1 16769073 ROXCFHLFUAVPIJ-UHFFFAOYSA-N 488.613 5.582 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1-c1ccc(Cl)cc1 16789405 JARUBFCFOBUHPR-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC 16959923 UMKOIMWXDDGQGN-UHFFFAOYSA-N 490.391 5.567 0 40 JKAB Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)NCc2ccc(F)cc2)nn1 16992318 ATOMPVSQZIURNT-UHFFFAOYSA-N 456.593 5.185 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Br)cc3)[C@H]2C(=O)N1c1ccccc1Cl 17918762 QFJKRRSVWVMFHB-QHAWAJNXSA-N 483.749 5.154 0 40 JKAB Cc1ccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)cc1 18250247 PGEXUOMSSGUSLS-UHFFFAOYSA-N 450.542 5.575 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1oc2cc(Cl)ccc2c1Cl 19894089 HEWNVNQMWGOLMB-UHFFFAOYSA-N 469.349 7.277 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)N(C)Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 20038214 SRMGDLWUUCEAKZ-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2cc(Cl)cc(Cl)c2)cc1 20108133 XELRTVUOPAYMON-MRXNPFEDSA-N 495.403 5.514 0 40 JKAB CCc1cc([C@@H](c2ccc(Br)cc2)N2CCOCC2)c(NC(=O)c2ccccc2)s1 20218733 BTUXHHOFIXWXBG-JOCHJYFZSA-N 485.447 5.747 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 20453394 UAWSWNOIMRMIRN-XMMPIXPASA-N 466.603 5.517 0 40 JKAB COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(C)c4)cc3s2)c1 20894970 MLMAYOVSJLPOOY-UHFFFAOYSA-N 463.584 5.596 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)c3)oc2cc1C 21578769 NBSZAYBVJBXXEZ-UHFFFAOYSA-N 456.929 7.586 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNC2C3CC4CC(C3)CC2C4)cc1 22073800 UZGOAIIJQPWLPP-UHFFFAOYSA-N 460.843 6.596 0 40 JKAB COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1 22110595 ILYWNNVOKRICAY-UHFFFAOYSA-N 482.993 5.601 0 40 JKAB CCOc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22111826 KUZBVZDMHMZCTA-UHFFFAOYSA-N 459.786 5.622 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2ccc(C)c(Cl)c2)cc1 22326031 LIUNQFBFXBKJFA-NRFANRHFSA-N 485.049 5.646 0 40 JKAB Cc1ccc([C@@H](NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c2ccccc2)cc1 22523630 MVCUTBVXGJKDAZ-NDEPHWFRSA-N 470.594 5.343 0 40 JKAB CCc1nc2sc([C@@H](c3ccc(Cl)c(Cl)c3)N3CCN(c4ccccc4)CC3)c(O)n2n1 22854586 KGDFLOCBHZUFIT-HXUWFJFHSA-N 488.444 5.277 0 40 JKAB CCCc1cc(C(=O)OCC)c(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)s1 23118616 XXXGZAAZNGIJTC-MRXNPFEDSA-N 486.537 5.338 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1csc(-c2ccc(F)cc2)n1 23123575 NWWPNJZCFGSQIH-UHFFFAOYSA-N 491.544 5.400 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4ccc(C)c(Cl)c4)nc23)cc1 23126914 UJABIXQVZQSAEB-UHFFFAOYSA-N 470.019 5.663 0 40 JKAB O=C1/C(=C\NNc2nc3ccccc3s2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 23243270 IVAGNZUKVVTDMQ-AQTBWJFISA-N 480.471 5.460 0 40 JKAB Cc1sc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)nc1-c1ccccc1 24770235 CMRQQVZWONYSQF-UHFFFAOYSA-N 463.632 5.595 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1C(=O)N1CCCCCC1 26120044 KEHBXGQUYUZENH-UHFFFAOYSA-N 472.554 5.244 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)N3N=C(c4ccco4)C[C@@H]3c3cccs3)s2)cc1 29828150 RBDDCBYABIVMFG-QGZVFWFLSA-N 497.627 5.415 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5cccc(Cl)c5)CC4)c(C)c3cc2c1C 30819483 NZRIBTLIHSRAPX-UHFFFAOYSA-N 478.976 5.399 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(F)ccc12)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 32095636 YCMOQDCIWCQKSE-FTJBHMTQSA-N 477.967 5.493 0 40 JKAB CCc1ccc(-c2csc(NC(=O)COc3cc(C)ccc3C(C)C)c2C(=O)OC)cc1 32611280 NXYCVAAGUMTWBV-UHFFFAOYSA-N 451.588 6.213 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NC1c2ccccc2-c2ccccc21 32857762 GHQPJRBTOMFUBY-UHFFFAOYSA-N 456.546 5.397 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)c(C)o2)cc1OC 32984688 VIPJCNSHMXZOKK-UHFFFAOYSA-N 499.592 6.049 0 40 JKAB CCOC(=O)c1ccc2nc(-c3cccc(OC)c3)cc(OCC(=O)Nc3ccc(F)c(F)c3)c2c1 32985719 YUKAKFSCQLBUIX-UHFFFAOYSA-N 492.478 5.383 0 40 JKAB COc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)c1 33018299 JFGGODRQZVMQKY-UHFFFAOYSA-N 478.599 5.988 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccc(C)c(Cl)c2)cc1OCC 33695175 FWOOSSQGGQTIAZ-UHFFFAOYSA-N 473.738 5.693 0 40 JKAB CCN1CCN(c2ccc(Cl)cc2NC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)CC1 58557871 SHRKGYLXTVODIA-UHFFFAOYSA-N 482.028 5.227 0 40 JKAB CCOc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1OCc1ccc(F)cc1 59639238 CQTSVSWOHCWMEN-UHFFFAOYSA-N 464.540 7.528 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2cccc(C(F)(F)F)c2)C4)cc1 61997711 YSADCDPLPDPVIK-UHFFFAOYSA-N 467.443 5.840 0 40 JKAB biogenic Cc1ccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2ccc(C)cc2C)nc1 67294763 MMOKTPCCKFYULY-PNHLSOANSA-N 462.347 6.000 0 40 JKAB COC(=O)c1c(NC(=O)/C=C/c2cc3cc(Cl)cc(OC)c3o2)sc2c1CC[C@H](C)C2 67339447 JNNGEZAWBQIBIW-PZBABLGHSA-N 459.951 5.720 0 40 JKAB CCCN(Cc1c(F)cccc1Cl)C(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 71867616 VLKHVIHJLDDQFN-UHFFFAOYSA-N 466.984 5.923 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2ccc(Br)cc2F)S1 96117174 CISDJWDCWFQQOV-WBMJQRKESA-N 454.365 5.094 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccc(OC)cc3)CC2)N=C1c1ccc(C)cc1 96399309 ZLKZJIRVYYHVCN-UHFFFAOYSA-N 450.608 5.372 0 40 JKAB COc1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccco3)=NN2C(=O)C(C)C)c1 97105028 BFFVHWWHTBMNCK-XMMPIXPASA-N 454.530 5.475 0 40 JKAB O=C([C@@H](Cc1ccccc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1c2ccccc2Sc2ccccc21 101482797 ZICNLPYUTLVRCI-PQNGQFLHSA-N 482.605 5.602 0 40 JKAB COc1cc(OC)c([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1OC 102704344 JTRWJCLPBLXWGX-AREMUKBSSA-N 476.573 5.915 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OC(F)F 106734113 QZBNDJOAIDMHSK-IUXPMGMMSA-N 457.857 5.716 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 110498579 CAXXVHLIZSJIPE-VJFWRDRISA-N 459.011 5.095 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 111671457 WNSKLHBMZKIMMB-CFRMEGHHSA-N 498.479 6.729 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1)Nc1cc(C(F)(F)F)ccc1Cl 139003646 XMHYSOSIJQYLGV-OAHLLOKOSA-N 490.865 5.047 0 40 JKAB C[C@H](NC(=O)CSc1ccccc1C(=O)O[C@H](C)C(=O)c1ccc(F)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 195528886 KSXKJWWTQCGDDP-DXQUJGEESA-N 483.605 5.287 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1OC 216417041 LKFVKQAEHXMNRX-MSOLQXFVSA-N 464.587 5.314 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222572938 OPKCSDPGKOKJGF-GDLZYMKVSA-N 486.656 5.566 0 40 JKAB CC[C@H](C(=O)NCc1cccc2ccccc12)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222885023 GJGYZEUBUKUWGA-HXUWFJFHSA-N 465.402 5.008 0 40 JKAB CC(C)c1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)cc1 222910304 MEWIRKQNYBGCEA-QFIPXVFZSA-N 490.669 5.762 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 223359590 YUZRJPQARLJEAW-VWLOTQADSA-N 499.051 5.489 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2ccc(C)cc2C)cc1 223409163 CNWQQIQPIYRCRP-DEOSSOPVSA-N 478.658 5.610 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 223417144 LPOZZBDVHYQCNS-UIOOFZCWSA-N 487.650 6.316 0 40 JKAB CC(C)OCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223497158 CWVUXAQKVGILFI-LJAQVGFWSA-N 490.619 5.460 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 223525624 ZWKOUDCXKTYMGR-HSZRJFAPSA-N 493.475 6.183 0 40 JKAB O=C(NCCOc1cccc2ccccc12)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 223529222 JAFWWHKVSBXSCA-UHFFFAOYSA-N 480.973 5.103 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc2Cl)cc1 223602461 YWKHSYYWLDKLRO-UHFFFAOYSA-N 495.000 5.411 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 223825988 NZWFYFNHXNNMHR-HXUWFJFHSA-N 463.021 5.902 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 223903709 UCJFEDFYOOFAMH-QGZVFWFLSA-N 479.473 5.703 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)c(C)c1 224051817 ZCJWDYVASWNDQB-MUUNZHRXSA-N 472.629 5.157 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1 224094700 IYXBCISOTWDQRW-MUUNZHRXSA-N 456.630 5.402 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224225523 UGWRWRVTNKSAOH-MHZLTWQESA-N 456.630 5.401 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224308918 NWNYBSFKBJHDMF-MHZLTWQESA-N 491.075 6.136 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224421988 CEARYHBWYAPVLF-CQSZACIVSA-N 490.258 6.032 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3OC)o2)c1 224589536 GYQQYHNTHYXAMT-RPBOFIJWSA-N 485.565 5.314 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccc(OC)cc1 224604774 GJZIJAOATHTTIB-UHFFFAOYSA-N 467.565 6.192 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224830582 KOPNYJYCOYQHDD-KAYWLYCHSA-N 499.640 5.138 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)Nc1ccc(Cl)cc1C(F)(F)F 224881382 YTPNBYIOPLHOOT-UHFFFAOYSA-N 473.676 6.348 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 225148461 QFEGXKSHIOLQJD-GOSISDBHSA-N 477.045 5.579 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225159373 RKMVTMQSUYQGKZ-IRXDYDNUSA-N 451.394 5.013 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 225300526 JWOSLUCLKAFSJT-QZTJIDSGSA-N 465.421 5.321 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)cc1 225651842 BRLBAIRSAKHUFD-IZLXSDGUSA-N 495.652 5.490 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C(C)C)c1C 225684341 DZDSTJMWFIXHGN-CLJLJLNGSA-N 475.662 5.391 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 225695997 ZEVXQIBRHXWBQB-LAUBAEHRSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 225747111 ZASMBOIUINCNBI-HTAPYJJXSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 225751988 WRVCYGMEBDZIPR-RDPSFJRHSA-N 456.652 5.208 0 40 JKAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)ccc1OCc1cccc(Cl)c1 245241981 VMLMMWGSJCHEAD-WTWTZQIYSA-N 486.058 6.330 0 40 JKAB O=C(N1CCC[C@H](c2cccc(-c3ccccc3F)n2)C1)C1(Cc2ccccc2)CCOCC1 257323134 WIWQMJGBIBENIR-QHCPKHFHSA-N 458.577 5.633 0 40 JKAB COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)c3ccnc(Oc4cccc(F)c4)c3)n2)c1 257337050 YRDPOPJIZREAIV-DEOSSOPVSA-N 470.504 5.456 0 40 JKAB Cc1cccc(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 260949480 XGSQNAKQKFAMBM-OAQYLSRUSA-N 485.049 5.646 0 40 JKAB O=C(Oc1ccc(-c2ccc(Oc3ccccc3)cc2)nn1)C(c1ccccc1)c1ccccc1 408530901 RZVOVTTUYLMYPJ-UHFFFAOYSA-N 458.517 6.673 0 40 JKAB COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc(Br)c1O 408634561 RQYMWZJHJZCIFB-ZSOIEALJSA-N 483.727 5.085 0 40 JKAB O=C(O)/C(=C/c1ccc(O)c(Br)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 408634638 SXSRRNUBGOEEDE-ZSOIEALJSA-N 453.701 5.076 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3)cc2)c1 408639387 FRMYLZOEDTVIHH-SFHVURJKSA-N 497.422 7.209 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3)cc2)cc1 408640253 IFIFEOKEMLIQEB-QGZVFWFLSA-N 497.422 7.075 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4Cl)C3)cc2)cc1 408648992 YZFOOFUFDLBSDU-SFHVURJKSA-N 462.977 6.421 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 408675977 MJMJHSZXGPHDGC-UHFFFAOYSA-N 476.532 6.015 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2cccc(Cl)c2)c1 408695004 NVTYOLRSERTINM-UHFFFAOYSA-N 480.955 6.941 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)cc1 408695847 TYDIRBDMVNGERU-UHFFFAOYSA-N 453.329 5.892 0 40 JKAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nc2-c2ccccc2)c1C 408699649 YKPFKBPDOIIKMT-UHFFFAOYSA-N 487.559 6.258 0 40 JKAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1 408906861 JKNOTNIPAIKTRZ-UHFFFAOYSA-N 468.575 5.054 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409013139 SYXDGEQLAYNEHQ-RNDVCUHJSA-N 466.386 6.416 0 40 JKAB CCCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(Cl)cc1 409087834 KGYMKMOSUGADEJ-UHFFFAOYSA-N 455.798 6.046 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 409111486 IYBPDKRGVZNVJY-UHFFFAOYSA-N 487.021 5.696 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(C)c3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409117137 QIJOYHSGKMSOQU-UHFFFAOYSA-N 491.682 6.364 0 40 JKAB CC1CCN(C(=O)Cn2cc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)CC1 409123700 IFFFPHVQWIIOPR-OYKKKHCWSA-N 491.588 5.275 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccc1Cl 409139433 AUNHZMLQEGJLAU-UHFFFAOYSA-N 483.804 5.159 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409176302 JZGNFGXGHMIULM-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)c2ccc(C(=O)OC(c3ccccc3)c3ccccc3)cc2C1=O 409177665 BSYRJPQFYIOPHP-UHFFFAOYSA-N 481.935 6.395 0 40 JKAB COc1cc(CNc2ccc(F)cc2)cc(I)c1OCc1ccccc1F 409204438 GNTJLJQWKYNFER-UHFFFAOYSA-N 481.280 5.769 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C1=O 409216036 HMRGJYVGVGNULL-YSUUHWHMSA-N 466.534 5.207 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N1Cc1ccccc1 409234323 ZIRSUFYDEDZDBY-CIAFOILYSA-N 471.315 5.804 0 40 JKAB CCCOc1c(Br)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 409347907 ORPWTRPFBFOELO-LDADJPATSA-N 496.810 6.531 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1OC 409357481 IJEGFZPACCPBTG-GLFIFPSUSA-N 468.575 5.164 0 40 JKAB Cc1ccc(CN2CCCCCCCN(C(=O)c3cccnc3)c3ccc(C(=O)O)cc3C2)c(C)c1 643584797 SUJIOPRCTJEJGY-UHFFFAOYSA-N 485.628 6.010 0 40 JKAB O=C(CSc1nnc(CNc2ccccc2Cl)n1-c1ccccc1)Nc1ccc(Cl)cc1 877728 XUNOGIHDXCXAMD-UHFFFAOYSA-N 484.412 5.917 0 40 JKAB COc1ccc(CCN(C(=O)C2CCCCC2)c2nc(-c3ccccc3)cs2)cc1OC 882172 JMNRHEOBCQSYMS-UHFFFAOYSA-N 450.604 5.983 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2-c2ccccc2)cc1C 898652 KYRXKFTXQUAXGY-UHFFFAOYSA-N 461.566 5.366 0 40 JKAB Cc1cc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2c2ccccc12 943193 MOAANVGBNYBTAA-UHFFFAOYSA-N 450.873 5.594 0 40 JKAB Cc1sc2nc(Cc3ccccc3)nc(N3CCN(C(=S)NCc4ccccc4)CC3)c2c1C 1357336 AZMTUHBWVUQJCM-UHFFFAOYSA-N 487.698 5.096 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 1400862 HKQKJRBITVFASO-UHFFFAOYSA-N 468.884 5.193 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)c(C(=O)c2ccccc2)c1 1738575 URGFFXSUCKGNSP-UHFFFAOYSA-N 468.940 6.384 0 40 JKAB O=C(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Oc1ccccc1 1738665 XCDSNAUCBZJMMS-UHFFFAOYSA-N 472.338 6.725 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(C)cc4C)c3)nc2c1 1865536 KMVWWTQPGYCPJJ-UHFFFAOYSA-N 463.990 6.454 0 40 JKAB Cc1ccc(-c2c(C)sc3ncn(CC(=O)Nc4c(C(C)C)cccc4C(C)C)c(=O)c23)cc1 1942743 IXYMLMKAJIUCCV-UHFFFAOYSA-N 473.642 6.627 0 40 JKAB COc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)C1c2ccccc2Oc2ccccc21 2100386 AZCJHHSJTCPTHG-PMEHDDBTSA-N 469.581 5.828 0 40 JKAB biogenic Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCCCCC(=O)O)c(C)c3cc2c1-c1ccccc1 2118269 HQSRIEACUVEPTK-UHFFFAOYSA-N 489.568 5.825 0 40 JKAB biogenic O=C(Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)c1ccccc1Br 2203057 IFZYYUVQNJAATJ-UHFFFAOYSA-N 478.323 6.051 0 40 JKAB biogenic CCCCN(CCCC)C(=O)CSc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3 2341396 VHNDYBBBTUVRIS-UHFFFAOYSA-N 467.704 6.758 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C[C@H](c2ccccc2)N3)cc1 2368213 LVJRANFEAOFRDV-DHIUTWEWSA-N 473.964 5.268 0 40 JKAB CCCSc1nc(SCC(=O)c2ccc(Cl)cc2)c2c3c(sc2n1)CO[C@](C)(CC)C3 2378182 XOXVQRHYCNIXCM-HSZRJFAPSA-N 493.119 7.063 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2)N2N=CNC2=N3)c1OC 2404940 YMRMDQDMVZFPHR-ZCYQVOJMSA-N 472.932 5.161 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)sc2c1CCC2 2751786 GHWQFLYXKUVILA-UHFFFAOYSA-N 488.565 5.508 0 40 JKAB CC(C)c1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4nnc(S)n4C[C@@H]4CCCO4)cc3N2)cc1 2790813 IBJVGCNURCNLNI-JENIJYKNSA-N 492.571 5.393 0 40 JKAB NC1=C(c2nc(-c3ccccc3)cs2)[C@H](c2cccc(F)c2)c2c(c3ccccc3oc2=O)O1 3073439 ROJFSEZKBBIDQQ-OAQYLSRUSA-N 468.509 5.907 0 40 JKAB O=Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Br 3090371 RIXBYVVXVBZWKK-UHFFFAOYSA-N 462.919 5.006 0 40 JKAB O=C(CCc1ccccc1)Nc1ccc(Oc2ccc(NC(=O)CCc3ccccc3)cc2)cc1 3146808 JFQIEGISDQMKPO-UHFFFAOYSA-N 464.565 6.622 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)sc2c1CCCC2 3207143 FKEHSKKDZYSFRP-UHFFFAOYSA-N 479.048 5.799 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(N(CCc2ccccc2)C(=O)c2ccccc2OC)cc1 3224961 CXYBAWTVUJGNGS-UHFFFAOYSA-N 480.564 5.846 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(F)cc1)c1cc2ccccc2o1 3241372 BIZZEJDIZHTGBC-UHFFFAOYSA-N 462.933 7.053 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 3297784 PCVZYRSIRDSRSS-UHFFFAOYSA-N 470.550 5.909 0 40 JKAB O=C(Nc1ccc2oc3ccccc3c2c1)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 3341145 GPNPOVIGGUBKQY-UHFFFAOYSA-N 498.464 7.105 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccccc1Sc1ccccc1 3344539 AJUYVIFFFIRDHZ-UHFFFAOYSA-N 468.604 6.303 0 40 JKAB Cc1ccc(Nc2nc(COC(=O)c3cc(-c4ccc(C)cc4C)nc4ccccc34)cs2)cc1 3417283 HZZFEIPCAWENTO-UHFFFAOYSA-N 479.605 7.384 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 3446533 JRIBKOBLKTVQPL-WZONZLPQSA-N 455.583 5.060 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCCC2)cc1 6089947 JCAUHVUZPXZDEH-UHFFFAOYSA-N 479.602 5.187 0 40 JKAB Cc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3ccccc3)n2-c2ccc(Cl)cc2)cc1 6245400 RSZIKGWNPMHCIC-SFHVURJKSA-N 478.021 5.961 0 40 JKAB Cc1c(-c2ccc(Cl)cc2)c(C(=O)c2ccccc2)c(=S)n(-c2ccccc2)c1-c1ccccc1 8384922 MQQUQDMCNJJBSA-UHFFFAOYSA-N 492.043 8.734 0 40 JKAB CCCCN(CCCC)c1ccc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)cc1 8397500 KLRGVIMNMCLAJJ-UHFFFAOYSA-N 477.696 8.853 0 40 JKAB Cc1ccc2c(=O)c(C(=O)c3cccc(Cl)c3)cn(CC(=O)Nc3ccccc3C(F)(F)F)c2n1 8599217 QGPFRADCYRJHIV-UHFFFAOYSA-N 499.876 5.247 0 40 JKAB CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3cccc(C)c3)oc3ccccc23)n1 8612081 XURZVWJPWMDSJY-UHFFFAOYSA-N 466.950 5.801 0 40 JKAB COC(=O)c1c(I)c2ccccc2n1C(=O)c1ccc(C(C)(C)C)cc1 8762588 QZXSFCQXRUHGQB-UHFFFAOYSA-N 461.299 5.019 0 40 JKAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1nnc(-c2ccccc2)o1 8772663 ZQXCWSNHMDSIEJ-YOEHRIQHSA-N 468.966 5.132 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1F)c1ccc(Cl)cc1 8810072 KKOPDZDERMZFMP-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1 8832540 YVMDLDYCKFHJAU-UHFFFAOYSA-N 458.345 5.174 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)cc1 8835318 KNGHDNXIDUTWNY-UHFFFAOYSA-N 489.597 6.152 0 40 JKAB CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 8871270 WHKMBPPWSNXOAN-FQEVSTJZSA-N 459.977 5.852 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(SCc4ccccc4F)n(-c4ccccc4)c(=O)c23)C1 8894886 UEWZTEFJJMJDAV-GOSISDBHSA-N 478.658 7.030 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc2c3c(cccc13)CC2 8901171 PXDFUVOECMILIB-CSKARUKUSA-N 487.191 6.124 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)c1C 9049599 JCWYSEWOYBOTKK-MRXNPFEDSA-N 471.026 6.225 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3cc(F)c(F)cc3Cl)c2)c(C)c1 9138348 HGUCOFPBDVNWFX-UHFFFAOYSA-N 464.921 5.597 0 40 JKAB O=C(c1ccccc1)[C@H](Sc1nnc(-c2ccccc2Br)o1)c1ccccc1 9145764 ZGFKNBWNRWTNBS-HXUWFJFHSA-N 451.345 6.215 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(CC)cc2)cc1 9237022 GUVNFWGRPJQDKM-ZEQRLZLVSA-N 485.613 5.304 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(C(C)(C)C)cc1 9308201 MNZBCPFWWIJWIU-UHFFFAOYSA-N 459.413 5.273 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=S)NC3CCCCC3)ccc2Cl)cc1 9373370 HRNLHHLJOHETKI-UHFFFAOYSA-N 468.044 5.159 0 40 JKAB COc1cccc(OCC(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)oc3ccccc23)c1 9414169 GQWZBDGEYWDJMP-UHFFFAOYSA-N 450.878 5.365 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ccccc1C(=O)Nc1ccccc1 9491788 JGBOXNFBOQRYNW-UHFFFAOYSA-N 487.560 5.402 0 40 JKAB O=S(=O)(Nc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3)c1ccc(Cl)s1 9635030 VSYOUYNGMWCXGS-UHFFFAOYSA-N 463.009 5.148 0 40 JKAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3)c1nc2ccccc2s1 9767301 PIDWGOLXVXAMTG-KGLIPLIRSA-N 469.657 5.589 0 40 JKAB COCC(=O)n1nc(NCc2c(Cl)cccc2Cl)nc1NCc1c(Cl)cccc1Cl 9847156 VBKZCAGJGDAWGN-UHFFFAOYSA-N 489.190 5.403 0 40 JKAB COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)c(C)c1)cn2CC(=O)Nc1ccc(Cl)cc1 9855459 YAOADXSHKNGQLQ-UHFFFAOYSA-N 474.944 5.150 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(OCc3ccc(C)cc3)cc2)n2ncnc2N1 9905579 NPOFHOWOENZRDT-SANMLTNESA-N 465.557 5.402 0 40 JKAB COc1ccc(-c2noc(COC(=O)/C(=C/c3ccccc3OC)c3ccccc3)n2)c(OC)c1 9958162 CHNISFXSSWFPDH-PXLXIMEGSA-N 472.497 5.046 0 40 JKAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cccnc1Sc1ccccc1Cl 9963421 UCVOEZABDCVCCQ-UHFFFAOYSA-N 465.884 5.014 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1OC 9972406 FZPHFDIZKZVTSC-GGNJANJASA-N 479.385 5.011 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCCSCc1ccc(Cl)cc1 10333965 WZCXFBGOKOLRTJ-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB C[C@@H](NC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1)c1cccc(Cl)c1 10488096 CBPWLLNWJZCLQD-MRXNPFEDSA-N 457.921 5.279 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(Cc2csc(C)n2)o1)c1ccccc1 11104023 XZWFEZFUHGBKQS-OAQYLSRUSA-N 466.588 5.214 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@@H]1c1ccccc1F 12377968 XWXSGWYXIQZBGG-OAQYLSRUSA-N 461.522 5.082 0 40 JKAB COc1ccccc1-n1c(SCCCC(=O)c2ccc(F)cc2)nnc1-c1cccs1 12522957 GVBJTKUPFATTSH-UHFFFAOYSA-N 453.564 5.899 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cccc(C)n3)c3sc(N4CCCCC4)nc3n2)cc1OC 12555700 QBTOYZKGOMPXBL-UHFFFAOYSA-N 489.601 5.322 0 40 JKAB COc1ccc(CN(C(=O)c2cccc(Cl)c2)C2(C(=O)Nc3ccccc3)CCCCC2)cc1 12563940 LRWCCIUBLOBDTF-UHFFFAOYSA-N 477.004 6.333 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccs1 12633943 NAQJRFXDCOKBFJ-INIZCTEOSA-N 479.631 5.190 0 40 JKAB CCc1cc(=O)oc2c(C)c(OC(=O)CCCCCNC(=O)OCc3ccccc3)ccc12 12662087 RZDRQGYDPYOJIA-UHFFFAOYSA-N 451.519 5.056 0 40 JKAB biogenic COc1ccc(C(=O)N(C2CCCC2)[C@H](C(=O)NCc2ccccc2)c2cccs2)cc1OC 12705856 IFYKGJTWGPCHDR-VWLOTQADSA-N 478.614 5.208 0 40 JKAB COc1ccc(NC(=O)CSc2ccccc2C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1OC 12749809 VJVDPJXNEVPNKL-RTBURBONSA-N 468.619 5.087 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1 12778492 BDFOFAZHQLEHPU-PYMPDBRZSA-N 476.646 5.460 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(Cc1ccccc1Cl)C(=O)c1ccco1 13025687 WWQCMGCAABDQEO-QHCPKHFHSA-N 454.929 5.515 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCC2=CCCCC2)c1 13031510 VQDQUQYGEYQHFU-IBGZPJMESA-N 475.614 5.609 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CSc4nnc(C)n4C4CCCCC4)[nH]c(=O)c23)cc1 13164299 FOPHSVXDJQVGIY-UHFFFAOYSA-N 465.648 5.966 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498074 TXEDEVLYIFDAQZ-SANMLTNESA-N 480.605 5.267 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13498427 QESOHDFXUCMXEK-QHCPKHFHSA-N 478.666 5.293 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499446 LMPHOZTZYPSNMZ-SANMLTNESA-N 486.664 5.473 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500139 CEFOOYDUMCAZDK-AREMUKBSSA-N 470.621 5.157 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 13500179 SHKBEZQDYOOQSS-AREMUKBSSA-N 492.668 5.705 0 40 JKAB Brc1ccc(SCc2nc(NC3CCCC3)c3c4c(sc3n2)CCCC4)cc1 13527620 VTCPZYPBOHNSST-UHFFFAOYSA-N 474.493 6.979 0 40 JKAB Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)c(Cl)c1 13616287 OMDOPFWCNBJSMI-DHIUTWEWSA-N 481.770 6.451 0 40 JKAB O=c1/c(=C\c2ccc(Br)cc2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 13739461 HTEJVRAZVXMIJV-HMMYKYKNSA-N 459.368 5.400 0 40 JKAB C=Cc1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)c(Cl)c2-c2ccc(OC)c(OC)c2)cc1 13960570 VFWJJULFUUFUQO-UHFFFAOYSA-N 490.987 6.596 0 40 JKAB CCCCn1nc(C)c2c(C(=O)Nc3sc4c(c3C(=O)OC)CCCCC4)cc(C)nc21 13961291 MHGZBRUNSHWMSY-UHFFFAOYSA-N 454.596 5.218 0 40 JKAB COc1cc2sc(NC(=O)c3cc4ccccc4c(Br)c3OC)nc2cc1Cl 14278125 ZGQGGHKPVNSPBT-UHFFFAOYSA-N 477.767 6.135 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 14278386 KNDZODGYARMXID-XYOKQWHBSA-N 493.321 7.853 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1C 15783686 ZFKYNPYRGRZUSZ-DNQXCXABSA-N 482.609 5.347 0 40 JKAB C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1I)c1ccc(Br)cc1 16043985 KVJSNQROWAWTJB-QMMMGPOBSA-N 498.973 5.852 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2cccc(C(F)(F)F)c2)cc1 16309677 YQBBKAISRQPWFQ-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB CSc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCOC(C)C)cc1 16753242 RBHVLPNDSQSRTJ-QHCPKHFHSA-N 451.588 5.492 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(-c3ccccc3)csc2c1=O 16846676 ZALWUQVLYBREOH-UHFFFAOYSA-N 455.992 5.529 0 40 JKAB CC(C)(C)c1ccc(OC(=O)CCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 17988196 PXMAJCOSUDSTHY-SALAOISXSA-N 479.576 5.172 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)cc1 20334053 SECZHMVJOKSHHR-UHFFFAOYSA-N 488.993 5.336 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccco4)n3C[C@H]3CCCO3)n2)cc1C 20395180 RKFPCEQYVJZJLE-GOSISDBHSA-N 495.630 5.188 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(OCc5ccccc5)cc4)ccc3o2)cc1 20411208 GGQYVOMSHJNZAV-UHFFFAOYSA-N 462.549 7.450 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CSc4ccccc4)cc3)c2)cc1 20460002 AGQUOBYZXVOJNY-UHFFFAOYSA-N 494.660 7.781 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)nnc2c1-c1ccc(Cl)cc1 20633829 GNXCEAOTEBPCRT-UHFFFAOYSA-N 483.959 6.360 0 40 JKAB CC(C)c1ccc([C@H]2CC(=O)c3cn4nc(SCc5ccc(Cl)cc5)nc4nc3C2)cc1 20671808 PYCWZKFDIUWCJO-LJQANCHMSA-N 463.006 6.106 0 40 JKAB Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](c4ccccc4)C(=O)N23)cc1C 21052958 ZGWOCMFSEAEYEF-HSZRJFAPSA-N 454.555 5.007 0 40 JKAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)CC1 21579672 VZCSZALWPCIGJS-UHFFFAOYSA-N 477.992 5.180 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)COc2cc(C)c(Cl)c(C)c2)cc1 22534677 PXYDYXVZQVKPMB-UHFFFAOYSA-N 452.938 5.141 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)cc1 22708401 LXTDWGKXESSQHK-LJQANCHMSA-N 472.585 7.158 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3nc4ccc(Cl)cc4s3)o2)cc1Cl 22746195 XQFYQGXTRPBQQM-RMKNXTFCSA-N 488.421 6.698 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Cc1csc(-c2ccco2)n1 25467520 SWJORLCLWZQFEU-UHFFFAOYSA-N 454.555 5.457 0 40 JKAB CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)c(C(C)C)c1 26844222 SWGIVCFPUMRLCK-UHFFFAOYSA-N 463.087 6.221 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1cccc2c(S(=O)(=O)Nc3c(C)cccc3C)cccc12 27529488 OVLOKVKJZPDNOO-UHFFFAOYSA-N 494.638 5.675 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2c1 32109343 QKPBQLOFOWICCS-UHFFFAOYSA-N 478.017 6.881 0 40 JKAB O=C(NC1CCCCC1)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 32617766 JFEOUFKPRIOIJE-QJOMJCCJSA-N 493.401 5.929 0 40 JKAB CC(=O)NCCc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)cc1F 32915347 YXBLQSURSOONAP-UHFFFAOYSA-N 488.588 5.035 0 40 JKAB Cc1ccc(Cl)cc1-n1c(C)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c1C 33378888 YMHKRLSORFYRSP-MTJSOVHGSA-N 472.010 5.105 0 40 JKAB CCOc1cc(/C=C2/CN(CC)Cc3c2nc2ccccc2c3C(=O)O)ccc1OC(F)F 33469824 NGVWORDXBLYUAU-WJDWOHSUSA-N 454.473 5.309 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 34847256 IUTZPWPFTIJSEN-QGILMJCTSA-N 452.510 6.228 0 40 JKAB Cc1cc(OCC(=O)Nc2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)ccc1Cl 35671770 BUVDLLMQXHMTEB-UHFFFAOYSA-N 477.973 6.042 0 40 JKAB O=C1N(Cc2ccccc2)c2ccccc2[C@@]12Oc1ccccc1[C@@H]1CC(c3ccc(F)cc3)=NN12 36425557 OBUOUVHKMPWPGY-BHBYDHKZSA-N 475.523 5.769 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)NC(=S)N(c2ccccc2)[C@]1(O)C(F)(F)F 36437841 HGLCUJPNKOOZOT-SXWKCWPCSA-N 490.934 5.526 0 40 JKAB Cc1nc2cc(NC(=O)Cc3csc(SCC(=O)Nc4ccc(F)cc4)n3)ccc2s1 36709215 CNVLCZNIAUEKBW-UHFFFAOYSA-N 472.592 5.112 0 40 JKAB Cc1cc(C)cc(-c2cc3ccccc3c(-c3c(O)c(-c4cc(C)cc(C)c4)cc4ccccc34)c2O)c1 39183845 FODYBPPVIXVLOU-UHFFFAOYSA-N 494.634 9.639 0 40 JKAB CCOC(=O)C[C@@H](c1ccccc1)C1CCN(C(=O)c2ccc(C3SCCS3)cc2)CC1 40139135 XLXMKZPRKNFYBN-QHCPKHFHSA-N 469.672 5.754 0 40 JKAB CCc1nn2c(ncc3c(=O)n(CCc4ccc(OC)cc4)ccc32)c1-c1ccc(Cl)cc1 40397439 BBCXUKLPPJWSNR-UHFFFAOYSA-N 458.949 5.178 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccc(C)cc1 44885809 OWBYSLBWZPZVQP-JOCHJYFZSA-N 471.022 5.947 0 40 JKAB CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1cccc(Br)c1 45891017 AIEAPYHDOVLUKB-UHFFFAOYSA-N 491.021 5.679 0 40 JKAB CN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(Cl)cc1)C(c1ccc(C(C)(C)C)cc1)=N2 45912736 NRDMIAPIJCKVSO-UHFFFAOYSA-N 483.081 5.633 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2c(sc3ncccc32)c1=O 48988292 BXGCDLSOAIWHOS-UHFFFAOYSA-N 476.986 5.330 0 40 JKAB Clc1ccccc1N1CCN(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1 57427834 MSVLKDFXVOEZFI-UHFFFAOYSA-N 460.965 5.291 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)c(C)c1 57487950 BKBCABKATUYDKV-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB COc1cccc(-n2c(S[C@H](C)c3nc(C4CC4)no3)nc3sc4c(c3c2=O)CCC4)c1 58157160 WDCKCILOMDQHND-GFCCVEGCSA-N 466.588 5.058 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccs1 59337368 BTJPFHPPXRSFKO-UHFFFAOYSA-N 450.372 5.434 0 40 JKAB O=C(N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1)C1(c2ccc(Br)cc2)CC1 69946993 TXRLIBHIBIAMFY-MRXNPFEDSA-N 470.342 5.076 0 40 JKAB Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)c(C)c3s2)n1 72228876 MJDUMBKOKOQYFH-HNNXBMFYSA-N 489.428 6.428 0 40 JKAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1 85877874 AHYJRBFMXXCQKR-RBJSKKJNSA-N 467.613 5.600 0 40 JKAB biogenic CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(CO)CC[C@]21C 95933350 HVLPFRAXQYBRJO-MTPSTDRGSA-N 470.694 6.414 0 40 JKAB CCCCOc1ccc(Br)cc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)OCC 96288446 SZMBRQTXTWWHEB-OAQYLSRUSA-N 489.435 5.121 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H]5OC(=O)[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 100747736 LRSKMNLPUCXLLZ-XDMWKDSBSA-N 498.748 7.335 0 40 JKAB Cc1ccc([C@@H](O)P(=O)(O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 102704008 CXJVPNVSOOKWQM-MXBQIASVSA-N 478.654 8.134 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)cc(Br)c2O[C@H]3c2ccncc2)cc1 102723671 NBBMDZCTBXEDIO-UNMCSNQZSA-N 499.206 6.157 0 40 JKAB CC(C)CCn1c(SCC(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(Cl)ccc2c1=O 103063366 KXUGVRWDUMTELB-WOCWXWTJSA-N 462.059 5.129 0 40 JKAB Cc1ccc[n+]([C@@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@@H](C)CCCC(C)C)C2)c1 118925998 WUUGVSCLGPFUAG-SDUOWDSOSA-N 462.786 8.865 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 197587150 DZQRPDLCBUWELI-QGZVFWFLSA-N 458.967 5.234 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)[nH]1)Nc1ccccc1Br 216051024 YBNHLRPJSICRHD-UHFFFAOYSA-N 458.168 5.272 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CSCc3c(F)cccc3Cl)c2)cc1 216357321 DLJLTGTWXVAUSJ-UHFFFAOYSA-N 470.009 6.880 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC(C)C)c(Br)c1 222398073 PKUVFHQTEDKYCK-QFIPXVFZSA-N 489.454 5.031 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 222412778 CLVGTXNFLGSIDI-HXUWFJFHSA-N 451.394 5.013 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2Br)[C@@H](C)C(=O)NC(C)(C)C)c1 222735995 QVLYOKABRKKXAW-INIZCTEOSA-N 495.845 5.122 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222929782 KICPLTYMTDCJIX-KRWDZBQOSA-N 495.447 5.493 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222941397 OOHQNZYCTMFGNE-LJQANCHMSA-N 480.605 5.162 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1NC(C)=O 223097638 RSXYEZVVLMOGDP-UHFFFAOYSA-N 496.654 5.696 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223180243 CYSFVDSSXHUKPC-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 223271835 DHDBATPRAJVBQN-OAQYLSRUSA-N 459.373 5.079 0 40 JKAB CC[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(C)cc1C 223276209 JAXPBEQDESYCNJ-LEYFIJQKSA-N 478.614 5.421 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 223315157 FKRATBMKPNWCIX-SANMLTNESA-N 493.047 5.618 0 40 JKAB COc1ccc(C)cc1N(CC(=O)N[C@@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccc(C)cc1 223411102 YAHHLXNPTQXWBZ-QHCPKHFHSA-N 494.657 5.310 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 223442652 ZPOAOYBQHMQXBC-AREMUKBSSA-N 478.633 5.225 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n(-c2cccc(Cl)c2)c1C 223450339 ICSGVJLJVDOCMZ-FTJBHMTQSA-N 488.060 6.019 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 224070889 QBEBVIFWBJTTGL-UHFFFAOYSA-N 485.477 5.904 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 224184156 YATZFNXCWXZJAO-HHHXNRCGSA-N 493.047 5.502 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1C 224242460 PZMVBJFEZIDKAY-SANMLTNESA-N 493.047 5.502 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Br)cc1 224313684 AVPKGICWZHLRMK-FQEVSTJZSA-N 497.886 5.279 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)cc(C)c1C 224319444 TUCGEPWVIPBXCI-HHHXNRCGSA-N 490.619 5.296 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1CSc1ccccc1 224326112 MYSTZRPZUUGKNC-UHFFFAOYSA-N 451.897 6.912 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224472263 MSZDTXQFPOVQPC-DHIUTWEWSA-N 498.961 6.722 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CSc1ccccc1 224704026 IZEZUEXNRHCZPD-KRWDZBQOSA-N 475.452 5.017 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 224761394 NIWDECTVZYWJNQ-LJAQVGFWSA-N 470.657 5.907 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1Cl 224762187 CIJQRHYFAZITKX-MRXNPFEDSA-N 477.830 5.121 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 224778314 WNTOKDRRHDXGME-INIZCTEOSA-N 453.435 5.170 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 224796599 JIUACIAXYKQPAH-OAQYLSRUSA-N 469.840 5.769 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 224807797 BURNEAFIDWBIKN-FQEVSTJZSA-N 469.384 5.091 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 224892119 UFQZKKXZKIHWMY-MHZLTWQESA-N 493.022 5.721 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 224940900 TXCLRGFQJXCYMJ-MHZLTWQESA-N 458.577 5.067 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 225067395 PTFOYOAMOBLHIV-QHCPKHFHSA-N 491.459 5.937 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 225193674 MBYFJWGTXDQVSO-QZTJIDSGSA-N 465.421 5.484 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 225360886 IBDZHLKKISZUJS-NRFANRHFSA-N 451.394 5.014 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CCc3ccc(Cl)cc3Cl)c2)cc1 225374797 UQTHMLUIFZSVTN-UHFFFAOYSA-N 469.412 7.115 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 225533311 LJMYEARVAHJQNO-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 225609804 QORDCDPJQAALRT-HNNXBMFYSA-N 471.425 5.308 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225631391 SDFGOWZTQPIEEF-CYBMUJFWSA-N 476.231 5.785 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1C(=O)OCC 225766860 SAQFLBCONFWFJX-UHFFFAOYSA-N 492.443 7.190 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225864389 BANCWVVYHZUOAI-UHFFFAOYSA-N 461.370 5.387 0 40 JKAB COc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225976243 AFYKFLYNPIGUNC-UHFFFAOYSA-N 452.555 5.215 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3cnccc13)C2)C1(Cc2ccccc2F)CCOCC1 257277924 OABDXYFWLGUTFA-UIOOFZCWSA-N 472.604 5.726 0 40 JKAB CC(=O)N[C@H]1C[C@@H](c2ccccc2)O[C@@H](c2cc(-c3cccc(C(=O)O)c3)ccc2OCC(C)C)C1 257283532 OYTCCBQCKFWJML-OWPQXHQJSA-N 487.596 6.184 0 40 JKAB CC(C)c1ccc(OCCNc2ncc(C(=O)O)c(CCCc3cn(C)c4ccccc34)n2)cc1 257319080 VQPRCNMKESNREL-UHFFFAOYSA-N 472.589 5.456 0 40 JKAB CCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c2ccccc2O1 260838893 DWMOLESNJQXSBF-YWZLYKJASA-N 499.460 5.347 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2C(F)(F)F)cc(Cl)c1OCc1ccc(C)cc1 408551324 CBTUBULSCFTNTJ-UHFFFAOYSA-N 463.883 6.897 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3cccc(OC(C)C)c3)cc2)S(C)(=O)=O)cc1C 408615627 RISVAVDIBFQQPM-UHFFFAOYSA-N 466.603 5.309 0 40 JKAB CCOc1cc(C(=O)Nc2c(C)cccc2CC)cc(I)c1OCC 408625925 YRFNKWIFKIRVLB-UHFFFAOYSA-N 453.320 5.212 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1Oc1ccccc1 408626713 WATOUJFLYIJQCK-UHFFFAOYSA-N 480.586 5.061 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)nc1-c1cccc(Cl)c1 408699855 WPQYQNSHPYXSAK-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408705577 IXXDONKVTITLIL-KRWDZBQOSA-N 487.021 5.844 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Oc3ccccc3/C=C3/N=C(c4ccccc4)OC3=O)sc2c1 408838312 DKMGZIGBSDICNV-XMHGGMMESA-N 473.937 6.427 0 40 JKAB COC(=O)C(=Cc1cc(Cl)cc(Cl)c1OCc1ccc(Br)cc1)C(=O)OC 409055384 IKZANDUUVSLEAN-UHFFFAOYSA-N 474.134 5.064 0 40 JKAB Cc1ccccc1NCc1cc(Br)c(OCc2ccccc2)c(Br)c1 409113212 HCAJKFQEJSTKMF-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB CCc1ccccc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 409113879 OLEDOALWQWPITJ-UHFFFAOYSA-N 460.799 6.865 0 40 JKAB COc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccc(F)cc1 409121753 WDHDIVUETNGGAV-UHFFFAOYSA-N 477.317 5.938 0 40 JKAB CCOc1cc(Br)c(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OC 409124049 JWPBMNHLPAEZNQ-DEDYPNTBSA-N 476.392 5.526 0 40 JKAB Cc1cc(-c2ccc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)o2)ccc1Br 409139377 ADCKJKCGWMBHSL-STZFKDTASA-N 468.372 6.297 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1OC 409154732 PSMVMFJLWVAVPW-RANIVTSPSA-N 486.615 5.269 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)N[C@@H]2CCCC[C@H]2C)n[nH]1 409165310 WDGPRNVIQCWFCI-XVSDVWIESA-N 498.480 5.026 0 40 JKAB Cc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409172947 NCHDZAOGSZEZQM-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl 409192597 ZAFVVCWNVMEVFX-JAIQZWGSSA-N 482.319 5.874 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OC(=O)c1ccc(F)cc1 409205423 IJGUVGBODIXHMJ-XQNSMLJCSA-N 487.527 6.086 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1 409271338 UZFVSSKSEFIFDV-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cc(Cl)ccc4C)C3=O)o2)cc1 409272232 MRIVFPSUEMMORL-NDENLUEZSA-N 499.013 6.376 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1Oc1nc(Cl)ncc1F 409273893 MRQISXYCHSZKDC-RGVLZGJSSA-N 499.951 6.005 0 40 JKAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4nc(-c5ccccc5)cs4)n3C)oc12 409357310 IKEDEUUUBMAZJB-UHFFFAOYSA-N 477.571 5.091 0 40 JKAB CC1(C)Oc2ccc(OCc3ccccc3)cc2[C@H]2O[C@@H](COc3ccc(F)cc3)[C@@H](C(=O)O)C[C@@H]21 585265117 VOBHFQSIARUDJV-LTMODKEVSA-N 492.543 5.802 0 40 JKAB Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)cc2)cccc1-c1ccc(OC(F)(F)F)cc1 643551880 NQJQSNFGFUCMEZ-QZTJIDSGSA-N 484.518 6.427 0 40 JKAB ClC(Cl)(Cl)COC(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl 1083809157 QIDDHVWSYRSTNW-UHFFFAOYSA-N 458.207 5.430 0 40 JKAB CCOC(=O)[C@@H](O)CC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl 1570001144 HSGMWSMDFMUZCQ-INIZCTEOSA-N 451.224 5.301 0 40 JKAB Cc1cccc(N2C(=O)C(=C3SCC[C@@H](C)S3)C(=O)N(c3cccc(C)c3)C2=S)c1 646870 XUWWDLFVRFAFJD-MRXNPFEDSA-N 454.642 5.438 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 865658 COQHLNPLPBLQSK-HOTGVXAUSA-N 497.290 5.375 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2Cc2ccccc2)cc1 874154 PXTNLCIPLCDIOC-UHFFFAOYSA-N 464.978 5.386 0 40 JKAB O=C(CSc1nnc(C2CCCCC2)n1-c1ccccc1)Nc1nc(-c2ccccc2)cs1 886639 PTJRGOLHTUULOS-UHFFFAOYSA-N 475.643 6.169 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2-c2ccccc2)c1 917452 LPYCDDFMLMBRKS-UHFFFAOYSA-N 492.004 5.466 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)c3ccc(F)cc3)o2)c(OC)c1 929458 VIXYGCLZNQPBHE-UHFFFAOYSA-N 479.533 5.218 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 960022 BITWXNYKBYKHGV-UHFFFAOYSA-N 480.351 5.332 0 40 JKAB O=C(Cc1ccc2c(c1)OCO2)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CCCCC2)cs1 1238244 QMYJMRCZWGOZDX-UHFFFAOYSA-N 489.597 5.189 0 40 JKAB CC(C)(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)cc1 1320597 HFVZWKNWOCBJCS-HHHXNRCGSA-N 465.952 5.784 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccc(O)cc2)c(C)c1 1328323 KERXSTRWMPNIIF-UHFFFAOYSA-N 464.978 5.641 0 40 JKAB CC(C)(C)c1ccc(Oc2coc3cc(OC(=O)c4cncc(Br)c4)ccc3c2=O)cc1 1771009 HTWLVKMSLOTZGD-UHFFFAOYSA-N 494.341 6.260 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4cc(C)cc(C)c4)c3)nc2c1 1848940 MAUUFYIFKCOMQM-GOSISDBHSA-N 462.977 7.296 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1 1852928 MYGURNSSCAVEPY-XCVCLJGOSA-N 484.364 6.034 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 2057949 QPBKAMGBYLRWIG-UHFFFAOYSA-N 459.336 6.622 0 40 JKAB C[C@@]1(c2ccccc2)N(N(c2ccccc2)c2ccccc2)C(=O)C1(c1ccccc1)c1ccccc1 2077823 DBFZLWGQHMBUFH-XIFFEERXSA-N 480.611 7.484 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1ncnc2sc(C)c(C)c12 2083468 MQMWBFBOCNFGIA-UHFFFAOYSA-N 497.667 6.253 0 40 JKAB Cc1cc(OC(=O)[C@H](C)NC(=O)OCc2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 2092234 SOTQNEUHKLBTQS-FQEVSTJZSA-N 485.536 5.221 0 40 JKAB biogenic CCCCOc1ccc(-c2ccc(C)cc2)cc1[C@@H]1Nc2ccccc2C(=O)N1c1ccccc1 2171032 DBPKQTMQHGKIAX-SSEXGKCCSA-N 462.593 7.612 0 40 JKAB C[C@@H]1C[C@@H](N(C(=O)c2cccc(F)c2)c2ccccc2)c2ccccc2N1C(=O)c1cccc(F)c1 2185895 SPFXXZACZWYOJP-PIIWDFAUSA-N 482.530 6.792 0 40 JKAB CCOc1cc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccc(C)cc1 2215929 ANECRRCCGLZVCS-SIFYAQCWSA-N 468.597 5.610 0 40 JKAB CCCC[C@@H](CC)Cn1c(N)c(C(=O)NCCc2ccc(F)cc2)c2nc3ccccc3nc21 2289991 BIOVEURPMQAVED-GOSISDBHSA-N 461.585 5.495 0 40 JKAB Cn1c(NC(=O)c2cccc(Br)c2)c(-c2ccc(Cl)cc2)c(=O)c2ccccc21 2328673 KIVQNGYOGQFERG-UHFFFAOYSA-N 467.750 5.874 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)no1 2357172 UERJBWQKKCIBBT-OAQYLSRUSA-N 479.330 5.725 0 40 JKAB O=C(COc1ccccc1)NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 2359762 PLZVCJXRTVMVKQ-UHFFFAOYSA-N 487.968 6.193 0 40 JKAB CCc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1 2714176 IYJGHULJNNLUNH-UHFFFAOYSA-N 458.487 7.412 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)c(C)c3)c3ccccc3n2)cc1 2769201 NVIVPZYZYOKXNO-JOCHJYFZSA-N 452.598 7.189 0 40 JKAB COc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccccc3)o2)cc1 3066751 IDKKWPSPOIKVJB-UHFFFAOYSA-N 454.935 5.449 0 40 JKAB O=C(CSc1nnc(SCC(=O)c2ccc(Cl)s2)s1)c1ccc(Cl)s1 3221799 JPEZQMPALOQXQF-UHFFFAOYSA-N 467.471 5.918 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)c1 3240850 CRUXNTCSRAWBKI-UHFFFAOYSA-N 489.988 5.808 0 40 JKAB CCO[C@@]1(c2cccs2)OC(c2cccs2)=C(c2cccs2)O[C@@H]1c1cccs1 3268156 QXVGMZFEPIFXBI-YADHBBJMSA-N 458.651 7.436 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2cc(C)ccc2C)c1 3274967 IYSFMTPBKKTNDE-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB COc1ccc(NC(=O)[C@H](OC(=O)C2c3ccccc3Oc3ccccc32)c2ccccc2)cc1Cl 3280502 WKUQNXQDORCGTR-HHHXNRCGSA-N 499.950 6.509 0 40 JKAB CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)s2)cc1 3328194 RHQLJCDRFQVJFG-UHFFFAOYSA-N 488.978 5.066 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccc(F)cc1 4122070 QZEVILBMFYRWAD-UHFFFAOYSA-N 465.397 5.100 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)OCCC)cc3)cc2)cc1 4151052 OHTWMJUEQGQVIG-UHFFFAOYSA-N 488.540 5.325 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3c4[nH]c5cc(C)ccc5c4[C@@H]4CC[C@H](C(C)(C)C)C[C@@H]4[C@H]3C2=O)cc1 5941041 VPHKEKRMCHXCGE-RYAHBSJUSA-N 470.613 6.318 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@@H](C(C)(C)C)C4)cc1 6023357 SGRSJJOIUWFFAM-HXUWFJFHSA-N 489.681 7.835 0 40 JKAB COc1ccc(-c2csc(N(CCc3ccccc3)C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1 6075333 RRDQZRMOCMUDFT-UHFFFAOYSA-N 470.638 7.006 0 40 JKAB O=C(c1cc(-c2cccc(Br)c2)nc2ccccc12)N1CCC(Cc2ccccc2)CC1 8432663 AISLHRJZXNOEFG-UHFFFAOYSA-N 485.425 6.759 0 40 JKAB COC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc(C)c1-c1ccc(C)cc1C 8454417 NDCBAFZQHQOGSU-UHFFFAOYSA-N 451.632 6.672 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2 8687097 WUGUVKRAZQONHJ-AREMUKBSSA-N 494.588 5.034 0 40 JKAB COC(=O)Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)s1 8715551 KIXWRGYYMDUQJX-UHFFFAOYSA-N 484.537 5.363 0 40 JKAB Cc1cccc(N2C(=O)N(Cc3ccc(Br)cc3)c3ccccc3S2(=O)=O)c1C 8757066 BEKPYEMGQUJETO-UHFFFAOYSA-N 471.376 5.401 0 40 JKAB Fc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Br)cc3)cs2)cc1 8826729 FOEMLJKIYXEYFC-HXUWFJFHSA-N 484.419 7.129 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1 8832790 VXPBFFOPWYQIPR-UHFFFAOYSA-N 487.581 5.847 0 40 JKAB COC(=O)c1sc(NC(=S)NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)nc1C 8833068 YILMEZYKJHTWSC-VQHVLOKHSA-N 496.397 5.331 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)c(C)c2)cc1OCCC 8867453 ZMNLRAIJQOIJDN-UHFFFAOYSA-N 459.930 5.294 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 8966192 FTRWJNFOYIYRJK-KRWDZBQOSA-N 490.560 5.023 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 9009347 FYCTWXCWHANYPQ-UHFFFAOYSA-N 493.803 6.003 0 40 JKAB O=C(N[C@@H](OC[C@@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc(Cl)c1 9033461 DWGJOEKNMCQDLE-LESCRADOSA-N 454.225 5.047 0 40 JKAB biogenic COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)/C=C/c2ccccc2)cc1 9041365 REWFTXBYCSRJAX-XTXDOFFSSA-N 461.359 5.849 0 40 JKAB Cc1ccc2c(c1)C1=C([C@@H](c3ccc(Cl)c(Cl)c3)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 9128615 UGHLUHMSMZINFN-DHIUTWEWSA-N 462.340 5.501 0 40 JKAB O=c1c2ccccc2nc(SCc2cn3cc(Cl)ccc3n2)n1-c1ccc(F)cc1F 9144416 DYSJJHVQLKBSNL-UHFFFAOYSA-N 454.889 5.257 0 40 JKAB Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)cc(=O)c2cc1C 9194772 JHSNPFNERTYURF-UHFFFAOYSA-N 486.593 5.185 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccc(F)c(Cl)c1 9308920 ZWRINKLFRMAQAD-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB COC(=O)c1ccc(Oc2c(-c3ccc(OCc4ccccc4Cl)cc3O)n[nH]c2C)cc1 9410199 NDAFFGSWCKBVLL-UHFFFAOYSA-N 464.905 5.902 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccc(C)cc1C)cn2Cc1ccccc1 9435426 PKWLWNNWDPYEFD-UHFFFAOYSA-N 492.616 5.485 0 40 JKAB Cc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCCC[C@H]5C)cc4)sc3c2s1 9445256 XRJIGIOSDCLVHM-CYBMUJFWSA-N 486.644 5.030 0 40 JKAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 9445768 ACOZJRRMKDVSFJ-UHFFFAOYSA-N 476.602 5.293 0 40 JKAB COc1ccc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 9508180 RUXFDOTZWXTQPS-UHFFFAOYSA-N 498.910 5.349 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccccn1)Nc1ccc(Br)cc1-2 9601924 PKLNFPHBKCLHNK-LJQANCHMSA-N 472.412 5.872 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OC)cc2)N(c2ccc(Br)cc2)C3=O)cc1 9679033 RXGURGWJKXOUKU-DEOSSOPVSA-N 490.357 5.606 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@H]1c1ccc(Cl)cc1 9731899 DQQORCYWPAVFRI-NRFANRHFSA-N 477.977 5.596 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(=O)NC2CCCCC2)cc1 9840923 XBYVZJCLMIMGHD-UHFFFAOYSA-N 476.645 5.085 0 40 JKAB O=C(Nc1cc2c(cc1C(=O)c1ccc(Br)cc1)OCCO2)c1cccc(Cl)c1 9906277 FQCDLURCWDMSLX-UHFFFAOYSA-N 472.722 5.357 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3cnn(-c4cccc(C)c4)c3C(F)(F)F)sc2C)cc1 9914611 GWALYRVJVKLUFQ-UHFFFAOYSA-N 472.492 5.892 0 40 JKAB Cc1cc(C)c2c(c1)-c1c(sn(-c3ccc(C(F)(F)F)c(Cl)c3)c1=S)C(C)(C)N2 9971074 LOQFQHOOFHUAMU-UHFFFAOYSA-N 454.970 7.885 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)o1 9996228 UCFVOXYGHXWZOB-UHFFFAOYSA-N 454.486 5.417 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1cccc2ccccc12 10059199 DRJMFTLQIBXJJB-NDEPHWFRSA-N 455.941 5.543 0 40 JKAB COc1ccc(Nc2nc(NCC(=O)Nc3cccc(C)c3C)nc(Nc3ccc(OC)cc3)n2)cc1 10059913 BYOCDZNOVVHRFO-UHFFFAOYSA-N 499.575 5.043 0 40 JKAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1ccc(-c2cn3ccsc3n2)cc1 10321032 FMXBAZZSRBBMFN-UHFFFAOYSA-N 450.470 5.567 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10337718 JPCHQNPWDRXDLP-UHFFFAOYSA-N 493.412 5.529 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nc2scc(-c3cccs3)c2c(=O)n1C 10867296 QYHCZBFORUUPAR-HZPDHXFCSA-N 483.684 5.342 0 40 JKAB CC(C)Cn1c(SCC(=O)N(Cc2ccccc2)Cc2ccco2)nnc1-c1ccccc1F 11019490 DJOKFJCJMGYTFG-UHFFFAOYSA-N 478.593 5.654 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2cccc(F)c2)n1CCc1ccccc1 11758365 CYJOOPFPSAJDPD-UHFFFAOYSA-N 476.602 5.377 0 40 JKAB Cc1ccc(-c2noc(CSc3nnc(CN4CCCCC4)n3-c3ccc(F)cc3)n2)cc1F 12549361 PQAAGNLIZZWNBC-UHFFFAOYSA-N 482.560 5.182 0 40 JKAB O=C1NC(c2ccccc2)=C(c2ccc3ccccc3n2)[C@@H](c2cccc(Oc3ccccc3)c2)N1 12560402 KSGRVEQSLSGRDA-SSEXGKCCSA-N 469.544 6.950 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cn2-c2ccc(C)cc2C)cc1 12600133 JAXMHYWEXPTPNO-UHFFFAOYSA-N 492.044 6.939 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1ccc(-c2cn3c(n2)CCC3)cc1 12628387 MANHKYMCCGIAPT-NTCAYCPXSA-N 472.552 5.396 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2 12716221 KRRLEXUANUKTTH-SANMLTNESA-N 494.588 5.382 0 40 JKAB Cc1sc2nc(CSc3ccccc3)nc(Sc3nnc(CN4CCCC4)o3)c2c1C 12750061 IKIWXOCQPIKGDB-UHFFFAOYSA-N 469.661 5.730 0 40 JKAB COc1ccccc1[C@@H]1c2sc(=O)n(-c3ccccc3)c2SC[C@@H]1C(=O)Nc1ccc(C)cc1 12861598 BLONIDMEFHHBMR-GMAHTHKFSA-N 488.634 5.709 0 40 JKAB COCc1c(C(=O)OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)sc2cccc(F)c12 12873775 LSDOIJCRLAIXBK-QGZVFWFLSA-N 498.557 5.376 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1cc(Cl)ccc1F)CC2 12987302 OKMKXYBKTLWUAV-HSZRJFAPSA-N 460.958 5.144 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13065055 ABTBSANQSGNFSY-MHZLTWQESA-N 498.675 5.833 0 40 JKAB C[C@@H](Sc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)C(=O)NC1CCCC1 13120331 LAZWOSJSVKYYTC-OAHLLOKOSA-N 479.005 6.145 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1C 13499131 TYQLNKXPMXWFCW-NDEPHWFRSA-N 498.675 6.036 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(C)c2)cc1 13502355 DGWVUPSDNMZFBK-SANMLTNESA-N 457.574 5.236 0 40 JKAB CCOc1ccc(NCc2cc3c(-c4ccc(C)cc4)nn(-c4ccccc4)c3[nH]c2=O)cc1 13564708 WRSZTUGQZDHSPT-UHFFFAOYSA-N 450.542 5.700 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3cc(C)cc(C)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609951 YICZGKAMLSSGID-UHFFFAOYSA-N 478.639 6.294 0 40 JKAB CCN(c1ccc2sc(C(=O)N3CCc4ccccc4C3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13610013 LOEHKVKYLVFVGN-UHFFFAOYSA-N 490.650 5.623 0 40 JKAB O[C@]1(C(F)(F)F)CC(c2ccc(Cl)cc2)=NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1 13643078 YYYCAKXDRYEVSG-KRWDZBQOSA-N 492.832 5.743 0 40 JKAB C[C@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1 13669210 ZXCPFLJAFQMDAX-IBGZPJMESA-N 499.076 6.095 0 40 JKAB CNC(=S)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccccc1F 13689476 USTYLXBGVQHPRQ-JOCHJYFZSA-N 490.991 5.643 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccccc1)S(C)(=O)=O 13711341 MLILHRGZHMUJQV-QHCPKHFHSA-N 454.617 5.162 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)c1C 14126302 XBRNZJSXFBWJRW-UHFFFAOYSA-N 484.931 5.414 0 40 JKAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3n2)cc1 14272732 FGXWBYAMFKILAE-UHFFFAOYSA-N 464.953 5.577 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccccc2NC(=O)c2cc(Cl)ccc2OC)c1C 14405534 NQLCXUKBTPJZDU-UHFFFAOYSA-N 454.958 5.467 0 40 JKAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2sccc2C)cc1 15320876 QQMHMWBEXRRFDE-QFIPXVFZSA-N 493.654 5.029 0 40 JKAB CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C 15911206 VOVVDPIMAKMRFI-UHFFFAOYSA-N 474.630 6.343 0 40 JKAB CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@H]2C[C@H](C)CC[C@@H]2C(C)(C)S3)cc1 16739622 MSFLUHAEFMHFFO-JLSDUUJJSA-N 474.648 5.129 0 40 JKAB Cc1cc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4)C3)nc3ccccc32)cc(C)c1Cl 16902956 VBAQXJDBJHHCTF-RBBKRZOGSA-N 490.003 5.267 0 40 JKAB S=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19840860 DQVWSPDMWLXVDX-UHFFFAOYSA-N 478.665 6.534 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 20238879 DWHLDUYWWBIBDX-UHFFFAOYSA-N 459.998 7.464 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)c2ccccc2)cc1 20453492 NBDSKTCWBSXNRU-XRKRLSELSA-N 482.605 5.882 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2C)cc1 20456803 CQTIITVSHSFXGV-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB CCN1C/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)c2nc3ccccc3c(C(=O)O)c2C1 21554836 IUUTUDWKEGUWEA-NTCAYCPXSA-N 479.363 6.876 0 40 JKAB Cc1ccc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 22534563 URQIVJPGHIIPFM-KRWDZBQOSA-N 483.461 5.029 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2)cc1C 22536862 USCNPWKHSHQRTA-JOCHJYFZSA-N 480.630 5.286 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)c1 22741372 QXGZCIOTVXIFEQ-UHFFFAOYSA-N 484.002 5.761 0 40 JKAB C[C@@H](NC(=S)Nc1cccc(Cl)c1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182472 LKOFQHKTBSYWAR-HXOBKFHXSA-N 489.085 5.779 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)N4CCCc5ccccc54)nn3)s2)c1 23997138 QUASRECAQQUSHH-UHFFFAOYSA-N 488.638 5.656 0 40 JKAB CN(Cc1ccccc1)C(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3 25392453 CVTMRLJZNCSLHV-UHFFFAOYSA-N 489.666 5.136 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1C(=O)N1CCCCC1 26116873 KSOVJONCXXFXKN-UHFFFAOYSA-N 459.420 5.142 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1C 30754155 OLZIWHUAWSYYTI-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C\c2ccc(Cl)cc2)cc1 31261918 RUAOVVIUGUOYHA-WAYWQWQTSA-N 456.995 5.295 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1C 32115101 RUCYTSSZUKPZLR-UHFFFAOYSA-N 471.916 6.170 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc(Cl)c(Cl)c1 32691934 XHBPMZWJAWIJFK-UHFFFAOYSA-N 454.382 6.781 0 40 JKAB C[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl)c1ccc(F)cc1 32960982 AHTRQDXKHZYAHM-VOIUYBSRSA-N 463.940 5.179 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)cc1 33000430 OAMWQYCHSYANAW-UHFFFAOYSA-N 463.584 5.678 0 40 JKAB CCCC/N=C1\S/C(=C\c2ccc(-c3c(Cl)cccc3Cl)o2)C(=O)N1CCCC 35042074 YTCASFIOTRAGST-HZLKLEQGSA-N 451.419 7.126 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1 35108255 IOCMFEBLMYHIKX-LYZGTLIUSA-N 498.689 5.834 0 40 JKAB COc1ccc(-c2noc(-c3c(NC(=O)Cc4ccc(Cl)cc4)sc4c3CCCC4)n2)cc1 35671324 SVRVOSXKXSUHLD-UHFFFAOYSA-N 479.989 6.187 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3cn(CCOc4ccccc4)c4ccccc34)NC2=S)cc1C 39556433 HYMGZPZYHSFXRK-UQQQWYQISA-N 467.594 5.599 0 40 JKAB Cc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(Cl)cc45)ccc32)c1-c1ccccc1 40396297 LRVHWJQAPBAPFN-UHFFFAOYSA-N 453.933 5.397 0 40 JKAB CCCN(C(=O)c1ccc(NC(=O)c2ccco2)s1)[C@@H](C)c1ccccc1Br 59120344 VNNFCOQKIDUGDB-AWEZNQCLSA-N 461.381 5.969 0 40 JKAB CCCCOc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4ccc(C)cc4)oc3C)ccn2n1 64977375 PJKIFUGWWAKTQN-UHFFFAOYSA-N 468.557 5.662 0 40 JKAB COc1cc2nc(SCc3ccccc3F)n(Cc3ccccc3Cl)c(=N)c2cc1OC 100330341 LQVYVLRQJRXRLA-UHFFFAOYSA-N 469.969 5.666 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(O)=C2[C@H]1c1ccc(C)cc1 100429340 WOXPALOAWSUJRX-UTONBFNKSA-N 492.663 8.434 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccc(F)cc4)C3=C(O)C2)cc1 101450672 BKBUFVXDVCDGQC-NGOKVRLYSA-N 456.517 6.404 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)cc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 101715431 JRBZKEHANDZYFA-SBUREZEXSA-N 458.002 5.222 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1OC 102125960 HUPSKHZKTBFACR-DEOSSOPVSA-N 494.530 5.343 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2Cn2nc(-c3ccncc3)n(-c3ccc(Cl)cc3)c2=S)C1 102182669 XXZAWNSBWLHWGS-GBXCKJPGSA-N 454.043 5.977 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C(=O)N1Cc1ccccc1 106681178 XTYNWHDGWXGINI-UQQQWYQISA-N 454.551 5.957 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(OC)ccc4ccccc34)C2=O)cc1Cl 108994305 YNWWYOYWLHWUSL-CIAFOILYSA-N 482.945 5.185 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118926934 YVXZAWFNDQLXBU-PXWHBYSVSA-N 492.788 9.333 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 205674006 OQLPFAFQDQMDTI-GIJQJNRQSA-N 466.342 5.172 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c1 214803015 HOBCJFOVKHZOJL-YDZHTSKRSA-N 484.404 7.117 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 222658519 PYTRMUKGDJYXEE-NRFANRHFSA-N 467.462 5.808 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 222698727 YSJMEFACIOLSLG-NDEPHWFRSA-N 491.075 5.912 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222712792 JBJMUBRMEASELZ-MRXNPFEDSA-N 451.394 5.013 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC)cc1 222729672 HTQKOCYKSWYMNI-VWLOTQADSA-N 499.438 5.321 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222907128 YLTTUIUPZOFMMU-MRXNPFEDSA-N 497.488 5.567 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2cccc(C)c2)cc1 222948657 IAQYUYKGEJSQEB-KQWNVCNZSA-N 450.629 5.185 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 223271804 MULQZIFJYKFHAS-JOCHJYFZSA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 223317616 RZNSQQDYIBHZOV-RBJSKKJNSA-N 488.697 5.783 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 223370696 CJCINNXJHBYHLC-ABYGYWHVSA-N 470.657 5.709 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C 223709973 LQEPCXBTYWTWBZ-BKMJKUGQSA-N 476.592 5.068 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(OC)cc1 223779451 SJRXMASFMBHSIH-DEOSSOPVSA-N 475.029 5.231 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)c(Cl)c1 224065431 MZEVXTIVFOIJOJ-AREMUKBSSA-N 497.466 6.011 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224099077 ZZOLGXHYBIRXOJ-HXUWFJFHSA-N 457.014 5.018 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 224109507 MIXAYTLXABIJFE-AREMUKBSSA-N 463.021 5.357 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 224345288 IHFGCJPPZKVBCU-DQEYMECFSA-N 468.582 5.310 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 224491506 ISAHGVDUTMPYDP-HSZRJFAPSA-N 493.500 6.260 0 40 JKAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(C(C)C)cc3)S(C)(=O)=O)cc2)cc1 224667395 HSHGUTDWGGSOSE-UHFFFAOYSA-N 494.657 5.147 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)C 224793875 OGPOBDBEIBHGFW-AREMUKBSSA-N 497.466 6.009 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc3ccccc23)cc1CN(C)S(=O)(=O)c1ccccc1 224811511 YAAYEVGZBJRETP-UHFFFAOYSA-N 474.582 5.312 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224816609 VYVJCRMHZDNUQK-HHHXNRCGSA-N 477.048 5.746 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 224843347 KNYJKNVFHDKZAX-JOCHJYFZSA-N 465.421 5.260 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 224869291 XBUXRDCWRSKAQH-UHFFFAOYSA-N 470.856 5.292 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 224874562 NUZXSRGWNXQMTE-RUZDIDTESA-N 466.984 5.186 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccn(C)c3)cc2Cl)CC1 225001741 WADOTKIIIZZMIS-DNQXCXABSA-N 466.054 5.487 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 225152040 RPSNESZWLFMWLT-SFHVURJKSA-N 477.045 5.579 0 40 JKAB Cc1ccc2nc(C)cc(NCCNC(=S)Nc3c(C)cc(Br)cc3C)c2c1 225223640 FVYBPZOOLWIIID-UHFFFAOYSA-N 457.441 5.629 0 40 JKAB O=C(Nc1ccc([C@H]2CC(=O)c3cc4c(cc3-n3cccc32)OCCO4)cc1)c1cccs1 225381606 AABHLEPKNPACEN-GOSISDBHSA-N 456.523 5.281 0 40 JKAB CC1CCN(CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)CC1 225551313 FSXFERVTMOMVPE-UHFFFAOYSA-N 469.069 6.681 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 225564581 FFRCSQHGVKSEHA-AREMUKBSSA-N 479.020 5.194 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1)Nc1ccc(F)cc1 225602283 ADYUSYPDZDKSOJ-DQEYMECFSA-N 477.609 5.139 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 225742047 BDAXHZQNMSPDDT-PGRDOPGGSA-N 479.448 5.711 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(Cl)c2Cl)c1 225941238 OLQAPCXQOVAAFT-UHFFFAOYSA-N 491.440 5.482 0 40 JKAB C[C@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)C1 225984158 IHOUYAYFLZNOKV-SFHVURJKSA-N 491.627 5.920 0 40 JKAB Nc1nnc(/C=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(I)c2)o1 226338500 VFKNYABMUFAYRJ-QHHAFSJGSA-N 488.112 5.313 0 40 JKAB CC(C)(C)c1ccc(OCC2=NN=C(SC(=O)c3ccc(Br)cc3)CO2)cc1 226820638 JFVWNFVELGBDOG-UHFFFAOYSA-N 461.381 5.441 0 40 JKAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@H](OC(=O)c3ccccc3)[C@]12C 242688593 VUCXSJQWKDYYHQ-UJDHZHLJSA-N 494.672 6.551 0 40 JKAB O=c1[nH]c2c(s1)[C@H](c1ccc(-c3cc(Cl)ccc3Cl)o1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 245237996 BTCQDSXCVJQHHZ-UYAYJRQXSA-N 450.412 6.656 0 40 JKAB O=C(NC1CCCCC1)c1cc([C@H]2CCCN(CC(c3ccccc3)c3ccccc3)C2)no1 257220206 DKACTNMSSVTAMN-DEOSSOPVSA-N 457.618 5.749 0 40 JKAB Cc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC[C@H]3O[C@@H]21 257306380 SUBKOKLNHXFSFK-ZQDRWKGSSA-N 486.653 5.010 0 40 JKAB CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OCC)n(C[C@@H](O)CC)n1 257306517 SUOGOIUDKYTAOX-IBGZPJMESA-N 452.551 5.264 0 40 JKAB Cc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)C2(c3ccccc3)CCOCC2)C1 257307587 SZIKYFRAIZCQDV-JOCHJYFZSA-N 457.574 5.032 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c2ccccc2O1 260837191 DWMOLESNJQXSBF-MGPUTAFESA-N 499.460 5.347 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 260951698 ZALRUGRFQSUAQJ-YADHBBJMSA-N 480.630 5.436 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(Nc1ccc(SC(F)F)cc1)c1ccccc1 263621553 RITRFUUMCJAYFY-VXHCFDLNSA-N 453.535 7.409 0 40 JKAB COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 408558338 TUNCFHLHFVFNSY-HSZRJFAPSA-N 494.827 7.013 0 40 JKAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 408616263 FNEUPPOKONFFNB-WXLHYIFQSA-N 466.647 5.256 0 40 JKAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2cccc(C(=O)Nc3ccc(C)cc3C)c2)CC1=O 408639388 FYSAFLITQSHTME-DEOSSOPVSA-N 483.612 5.672 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1cccc(Cl)c1Cl 408647685 UOJNTRXSFVYMDV-UHFFFAOYSA-N 451.309 6.004 0 40 JKAB Cc1cccc(Cn2cc(/C=C3\S[C](Nc4ccc(Cl)cc4C)NC3=O)c3ccccc32)c1 408815712 UDSXEAKNBSDYGE-UHFFFAOYSA-N 473.021 6.723 0 40 JKAB CCOc1cc(OCC)c(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl 408877090 SPIFYFIQIKMHJU-GRSHGNNSSA-N 452.359 6.027 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 408970305 FRCTVDKEDHESBX-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3C)n(-c3cccc(C)c3)c(=O)c2c1C 409111267 BWIVBSAEBXBERG-UHFFFAOYSA-N 477.655 6.056 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(Br)c1OCc1ccc(C)cc1 409115800 HKPOXPAYXAEPRJ-HMAPJEAMSA-N 492.413 6.642 0 40 JKAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 409173112 JVQYHWZOIVAKFJ-UHFFFAOYSA-N 475.035 5.879 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409180672 YBSCYEMDKWFETH-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB CCCCOc1ccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(OC)cc3)n2C)cc1 409197437 FKAHLTLURICZSN-ZIADKAODSA-N 472.610 6.349 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N1c1cccc(Cl)c1 409200356 HXMNJIIXBHBUEB-FSJBWODESA-N 462.933 6.723 0 40 JKAB Clc1cc(CNc2ccc(Br)cc2)ccc1OCc1ccc(Br)cc1 409205518 OLEDLFXKYSEWSP-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB Cc1ccccc1-n1cccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O 409234938 AZCIZWNESFHIIM-DEDYPNTBSA-N 451.935 5.114 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OCC(C)C 409344020 IOHHZRLWGKXBOH-UUYOSTAYSA-N 468.575 5.022 0 40 JKAB O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)Nc1ccccc1Cl 409344808 KUEZANFUWPSOGI-UHFFFAOYSA-N 472.781 5.772 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1cc(C)ccc1C 409379739 YYSQCDPZQXZOIV-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 409412115 RNMOSSKLYSJENO-UHFFFAOYSA-N 450.604 5.790 0 40 JKAB C[C@@]1(Cc2ccccc2Cl)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1 585267650 RTLGFKQFANXMKF-MHZLTWQESA-N 498.406 6.047 0 40 JKAB CC(C)(C)OC(=O)C(C[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1)C(=O)OC(C)(C)C 1772715063 XRIAIPLWDJHHLK-HDICACEKSA-N 457.586 6.337 0 40 JKAB CCCCC[C@]1(O)CCN(CC(=O)Nc2nc(-c3ccccc3)c(C)s2)C[C@@H]1Oc1ccccc1 2037874818 CGWDDJGFBXIEHV-CUBQBAPOSA-N 493.673 5.522 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3ccccc3OCCN(Cc3ccc(Cl)c(F)c3)CCCC[C@H]12 2037980810 JGGOLVCGKMCJPW-ILBGXUMGSA-N 475.004 5.164 0 40 JKAB Cc1ccc(-c2nc3ccccn3c2NC(=O)c2ccccc2I)cc1 629411 MOJSSDYWNYYLBA-UHFFFAOYSA-N 453.283 5.167 0 40 JKAB CCc1ccc(N2C(=O)C[C@@H](N(Cc3cccc(Cl)c3)C(=O)c3cccc(F)c3)C2=O)cc1 650067 UAJFAMWPSDNXGK-HSZRJFAPSA-N 464.924 5.016 0 40 JKAB CCOC(=O)c1ccc(NC2=C[C@H](c3ccc(F)cc3)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1 720183 AWEVKFAHYRMWFK-RUZDIDTESA-N 488.515 5.263 0 40 JKAB CC[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)Nc1cccc2ccccc12 846187 URJADWRHHSFWQH-XMMPIXPASA-N 481.552 5.248 0 40 JKAB CCOc1ccc(NC(=O)c2sc(NC(=O)c3cccc(Cl)c3)c(C(=O)OC)c2C)cc1 871567 NSITYNDZVSMDGO-UHFFFAOYSA-N 472.950 5.400 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3cccc(Cl)c3)cc12 878450 YQNSDKMQVFWFRT-UHFFFAOYSA-N 463.006 5.593 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 982839 VPGUGGOOODLEEA-XMMPIXPASA-N 481.415 5.518 0 40 JKAB COc1ccc(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)cc1 1013684 UOGZPAMGFSMVDN-UHFFFAOYSA-N 466.872 5.069 0 40 JKAB CCOc1ccc([C@@H](c2cc(CC)sc2NC(=O)c2ccccc2)N2CCN(CC)CC2)cc1 1298696 IYWWDHXCQXUWQY-SANMLTNESA-N 477.674 5.688 0 40 JKAB CC(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1 1320618 UYWVDYOETOHWKD-SANMLTNESA-N 468.380 6.124 0 40 JKAB O=C(Nc1ccc(F)cc1)N(Cc1ccc(Cl)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335949 ULGNIZOVXQOPQY-UHFFFAOYSA-N 493.922 5.326 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl 1378294 QZPHRQURPVBHEB-FQEVSTJZSA-N 452.986 5.008 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1cccc(F)c1C)c(C)n2C(=O)c1ccc(Cl)cc1 1431376 SNINNTNLYIDXNE-UHFFFAOYSA-N 464.924 5.929 0 40 JKAB COc1ccc(C(Cl)=C(c2ccc(OCCN(C)C)cc2)c2ccc(OCCN(C)C)cc2)cc1 1629226 MFBJLNLSBLFKHM-UHFFFAOYSA-N 495.063 5.731 0 40 JKAB CC(=O)Nc1c(Cl)cc2c(c1Cl)Cc1c-2cc(Br)c(N)c1Br 1638378 UZWZFGFFFRCIIK-UHFFFAOYSA-N 464.972 5.630 0 40 JKAB O=C(/C=C/c1ccc(Cl)c(Cl)c1)Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1 1810948 ZCABSLMVFMPULD-YRNVUSSQSA-N 486.351 5.781 0 40 JKAB NC1=C(c2nc(-c3ccccc3)cs2)[C@@H](c2ccccc2)c2c(c3ccccc3oc2=O)O1 2060160 YZJYFVHQJKFNRU-NRFANRHFSA-N 450.519 5.768 0 40 JKAB biogenic CCc1ccc(NC(=O)CSc2nc3c4c(sc3c(=O)n2-c2ccccc2)CCCC4)cc1 2070076 GOAZCPXXTVPQTK-UHFFFAOYSA-N 475.639 5.619 0 40 JKAB Cc1ccc(C)c(C(=O)COC(=O)c2c3c(nc4ccccc24)CCCCCCCCCC3)c1 2078786 XTVAZTGLHVTROL-UHFFFAOYSA-N 457.614 7.111 0 40 JKAB C[C@@H]1CN(C(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccc(Br)cc23)C[C@@H](C)O1 2105033 GFMZXWNFMKXXGQ-IAGOWNOFSA-N 481.434 6.211 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)sc2c1CCC2 2106702 LAXINZVZVKSIFA-GFCCVEGCSA-N 487.672 5.274 0 40 JKAB CCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(SCC(=O)c3ccc(C)cc3)nc2s1 2180564 CVBMRHPEZFGFFL-UHFFFAOYSA-N 455.004 5.946 0 40 JKAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N(Cc1ccccc1)Cc1ccccc1 2310702 GGPGWQKZMWWJCT-UHFFFAOYSA-N 451.353 6.799 0 40 JKAB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(Oc2ccccc2)cc1 2319853 PGHRSTHCEKGRDE-UHFFFAOYSA-N 485.547 5.878 0 40 JKAB CCCCSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1C 2356807 LKYZZRZARRVLKR-UHFFFAOYSA-N 450.345 5.191 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C 2423667 RHRYNXMERGONFK-RUZDIDTESA-N 491.515 5.704 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccccn2)cc1 2435821 PFVXNDOWTJPTOE-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)n(-c2ccccc2)n1 2639269 AAEZSJBMQFXMGV-UHFFFAOYSA-N 477.659 5.784 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)Cc2cccc(C)c2O3)cc1 2691169 NHNHHFZWGQRDGB-UHFFFAOYSA-N 453.567 6.188 0 40 JKAB COc1ccc(CN2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(O)cc2)cc1 2705008 OSBAMPNDFKQRMG-JOCHJYFZSA-N 492.325 5.015 0 40 JKAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 2742197 VIHFXSASGJJVIW-OAHLLOKOSA-N 463.043 5.758 0 40 JKAB O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2767991 GHEIUOHHEFPAFL-UHFFFAOYSA-N 486.196 6.901 0 40 JKAB CC(C)(C)c1cc(C(F)(F)F)nc(SCCCNC(=O)C2C3CC4CC(C3)CC2C4)n1 2799414 LFWGZTYUAFQNBH-UHFFFAOYSA-N 455.590 5.464 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3011120 YWWOHAXKFBPZFU-KBXCAEBGSA-N 498.383 5.543 0 40 JKAB CC1=CC(C)(C)N(C(=O)c2ccc(C)cc2)c2ccc([C@]3(C)CC(C)(C)Nc4ccccc43)cc21 3139495 OCTDMSXHSCYILT-YTTGMZPUSA-N 464.653 7.738 0 40 JKAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 3182624 OTOZGIMVUQHJBT-MUUNZHRXSA-N 482.605 5.416 0 40 JKAB Cc1cccc(C)c1N(C(=O)CCSc1ccccc1Cl)c1nc2ccccc2s1 3231132 DKPGQAGTDKVFJC-UHFFFAOYSA-N 453.032 7.414 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N1CCc2ccccc2C1 3243528 DPMBOLFGRNAMSX-UHFFFAOYSA-N 460.990 5.265 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)Nc1ccc(Cl)cc1Cl 3276134 GOZOYBRHVVQMCI-UHFFFAOYSA-N 497.350 6.847 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)N[C@@H]3CCCC[C@H]3C)c12 3311883 CPYMDJUNUORKRT-DYESRHJHSA-N 488.613 5.309 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2CCCC[C@@H]2C)nc2sc3c(c2c1=O)CCCCC3 3430783 LMMWQAUTTCNLJI-SFHVURJKSA-N 481.687 5.518 0 40 JKAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCCC)cc4)c(=O)n3n2)cc1 3649089 MELHEWKEBKQBSA-NKFKGCMQSA-N 463.603 5.114 0 40 JKAB CCCCCC1CCC(c2ccc(-c3nc(-c4ccc(Br)cc4)no3)cc2)CC1 4257199 ZLLJBTQZIWKYRW-UHFFFAOYSA-N 453.424 8.020 0 40 JKAB O=C1[C@@]2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)[C@]1(c1ccccc1)[C@H]1CC=C[C@H]12 5085551 UTFPROYOHCEJMO-JEAVRDQXSA-N 450.581 7.262 0 40 JKAB CCCn1c(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs/c1=N\c1ccccc1 8440450 QLEOEVFTCZRGRV-IZHYLOQSSA-N 455.649 5.424 0 40 JKAB O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1 8586704 YFVJJKSIOSMYHC-UHFFFAOYSA-N 472.566 5.100 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccncc2)n2nc(SCc3ccccc3Cl)nc2N1 8591441 BLKCDPKQPAVWKD-JOCHJYFZSA-N 489.004 5.546 0 40 JKAB CC(=O)c1cccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1 8656588 WENWAVDCRYQOAT-XMMPIXPASA-N 461.587 5.183 0 40 JKAB O=C(NCCSCc1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 8680280 NWWFZLKJMMYAGJ-AREMUKBSSA-N 462.640 5.124 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(OC(=O)c2ccccc2)c1)c1ccccc1 8690236 JZRUNVXEEVOSAV-UHFFFAOYSA-N 450.519 6.435 0 40 JKAB COc1ccc(NC(=O)[C@H](N[C@@H](C)c2ccc(-n3ccnc3)cc2)c2ccccc2)cc1Cl 8710051 LCZQAVYVNVJZFW-AVRWGWEMSA-N 460.965 5.565 0 40 JKAB COc1ccc2oc(-c3cccc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)c3)nc2c1 8831054 VYDRKBAFOGCSFW-UHFFFAOYSA-N 451.935 5.213 0 40 JKAB CC(C)C[C@@H](C(=O)OCC(=O)C(C)(C)C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 8875091 IOSJZOHHYXFNLH-VIFPVBQESA-N 497.202 5.469 0 40 JKAB Cc1cc(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)cc1C 8923709 VGXVCZNHKDWEAV-AREMUKBSSA-N 468.380 5.926 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)o1)N1c2ccccc2Sc2ccccc21 9056480 BKAOQNOTNJEYIT-UHFFFAOYSA-N 451.960 6.312 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1 9185434 PXFCXDZONNGCFG-SANMLTNESA-N 470.532 6.163 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3cccc(F)c3)sc2c1 9187172 JMWQUAFPIILIFQ-HSZRJFAPSA-N 486.524 5.999 0 40 JKAB Cc1cccc(-c2noc(CN(C(=O)COc3cc(C)c(Br)c(C)c3C)C(C)C)n2)c1 9227074 CPULQWLTYQPGGD-UHFFFAOYSA-N 486.410 5.549 0 40 JKAB COc1cccc(N2CCN(c3nc(-c4ccccc4)nc4cc(OC)c(OC)cc34)C[C@H]2C)c1 9272636 PTEARFVFCJJVER-LJQANCHMSA-N 470.573 5.038 0 40 JKAB O=C(Nc1ccccc1Cl)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9295302 SJDCVWQFEAKBQJ-YADHBBJMSA-N 495.967 5.047 0 40 JKAB CSc1nc(SCc2ccc(Cl)cc2)c2sc3nc(C(C)C)c4c(c3c2n1)CCCC4 9461940 KXOBFAXMCYKRFT-UHFFFAOYSA-N 486.131 7.909 0 40 JKAB Cc1cccc(NC(=O)CSc2ncnc3c2sc2nc(C)c4c(c23)CC(C)(C)OC4)c1 9463633 YWBDFRROCCJJBJ-UHFFFAOYSA-N 464.616 5.438 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1 9581422 HTSGKJQDMSTCGS-JOCHJYFZSA-N 461.366 5.600 0 40 JKAB Cc1ccc(C)c(Sc2ccc(NC(=O)CN3C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C3=O)cc2)c1 9582014 JRNUJSJLFRGPGH-DEOSSOPVSA-N 498.608 5.038 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(CC(=O)c2ccco2)c2cc(Br)ccc21 9614511 SZKQRWVKORXICS-RUZDIDTESA-N 482.374 5.481 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(C)cc2)N(c2ccc(Br)cc2)C3=O)cc1 9679039 IULHFUFVCQODME-XMMPIXPASA-N 474.358 5.906 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N[C@@H](C)c2ccc(F)cc2)n1Cc1ccccc1 9729472 VSRAUHXRBCJMGP-INIZCTEOSA-N 450.539 5.003 0 40 JKAB CC[C@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(Br)cc1 9805916 POSKIKQKJQKWFE-NRFANRHFSA-N 493.430 6.206 0 40 JKAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1cccc2ccccc12 9846992 AONYKICFCWNUON-UHFFFAOYSA-N 472.614 5.640 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cc5ccccc5o4)c3)oc2c1 9892065 GHZJOPHZMJBONJ-UHFFFAOYSA-N 461.930 6.330 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CSc4nnc(C5CCCCC5)o4)[nH]c(=O)c23)cc1 10028529 HNQPNHHEGAHVAI-UHFFFAOYSA-N 452.605 5.991 0 40 JKAB CCn1c(SCC(=O)c2cn(CC)c3ccccc23)nnc1-c1cc2cccc(OC)c2o1 10561814 JXAVFJVYYXLXGV-UHFFFAOYSA-N 460.559 5.669 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2 11310147 RWSOERGTCMPCGE-MBBDBFLNSA-N 473.646 5.143 0 40 JKAB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(-c2nc3ccccc3s2)c1C 12361193 QFTPKNDLTUWHFA-UHFFFAOYSA-N 497.667 5.678 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 12621149 VFPFWTMLUKSUIS-UHFFFAOYSA-N 463.533 5.289 0 40 JKAB CCOC(=O)c1ccc(/N=c2\scc(-c3cccc(Br)c3)n2CCOC)cc1 12649049 AIZCLMWOHGZJJF-LNVKXUELSA-N 461.381 5.035 0 40 JKAB C[C@@H]1[C@H](c2ccccc2Oc2cccc(C(F)(F)F)c2)c2cc3c(cc2O[C@@]1(C)O)OCO3 12857460 MBCSENMNAYNPJH-SNUWSGJGSA-N 458.432 6.095 0 40 JKAB O=C(Cc1coc2cc(O)ccc12)OCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 12981780 JRYGXSURBMNTTN-QFIPXVFZSA-N 459.523 5.104 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)c1OC 13025928 NNOYWWUTIJBVOU-SANMLTNESA-N 490.600 5.090 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13032207 FUUPRKXMVDIHIP-AREMUKBSSA-N 487.604 5.029 0 40 JKAB O=C1COc2ccc(C(=O)COC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)cc2N1 13095991 LHAFUAHNOZNMGB-UHFFFAOYSA-N 467.930 5.003 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2 13130425 KEFDRRIDGHHZPQ-VTQJSVQUSA-N 453.623 5.067 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494448 JZALZUQVMBFTGZ-HSZRJFAPSA-N 476.600 5.179 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc2c3c(C)c(C)sc3nc(C(C)C)n12 13499963 ULLWCIBBVXCKLH-UHFFFAOYSA-N 476.027 5.472 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 13500201 HJYHFZXACLNYIU-HSZRJFAPSA-N 492.624 5.035 0 40 JKAB CCN(c1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1)S(=O)(=O)c1ccc(SC)cc1 13648657 OXNFZTGECARHCV-SFHVURJKSA-N 466.628 5.215 0 40 JKAB Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 13777557 HXYUHXYAEYHZFZ-AUSIDOKSSA-N 483.749 6.074 0 40 JKAB O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cccc(O)c12 13834292 NOAUIPGLJUIQCW-UHFFFAOYSA-N 473.594 6.075 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)c3ccc(Br)cc3)n2)cc1 14152965 BAXDUDBYLYKTHW-UHFFFAOYSA-N 483.309 5.909 0 40 JKAB CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(Cl)cc3)nn2[C@H]1c1ccc(Cl)cc1 14361412 WXLZFQANACNHJX-IBGZPJMESA-N 475.401 5.729 0 40 JKAB Cc1noc(C)c1C(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 14819609 DNSGNWBWGOHKCZ-AWEZNQCLSA-N 452.363 5.548 0 40 JKAB O=C(CSc1nnc(-c2ccc3ccccc3n2)n1Cc1ccccc1)Nc1ccc(Cl)cc1 14945394 ABLPNSVIWLDTFK-UHFFFAOYSA-N 486.000 5.926 0 40 JKAB O=C(Nc1nccs1)c1nc(SCc2ccccc2)ncc1Sc1ccc(Cl)cc1 15835363 FTBAVVYVBZGYNT-UHFFFAOYSA-N 471.032 6.282 0 40 JKAB Cc1cc(Br)cc(Br)c1NC(=O)Nc1ccc(Cl)cc1Cl 16269477 NSQQMXBDQAMCFR-UHFFFAOYSA-N 452.961 6.471 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)c(Cl)cc1Cl 16479163 ILFJAFXRYKGGMH-UHFFFAOYSA-N 497.831 5.519 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1[C@H](CC(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)C2CC2)C1(C)C 16949591 HMMFZWDPYLSQKB-PYNYJQGKSA-N 487.688 5.682 0 40 JKAB CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OC 17993867 TWAUFHMPHXIOKH-VJGNERBWSA-N 486.568 5.234 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)c3nc4scc(-c5ccco5)c4c(=O)[nH]3)o2)cc1 18257031 NINRYIMMUUNMNC-LLVKDONJSA-N 452.517 5.157 0 40 JKAB Cc1cccc(CN(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 20011829 NOBIKUSOXLISCR-SFHVURJKSA-N 491.440 5.370 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3C)cc2)cc1Cl 20037606 MISFRCNNLQWDGO-SFHVURJKSA-N 472.994 5.472 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N[C@@H]2CCCC[C@H]2C)c2ccccc23)cc1 20355966 ICCBTPDZCPLOEC-DYESRHJHSA-N 463.607 5.224 0 40 JKAB CCc1ccc(-c2[nH]nc3nc(-c4ccc(OC)c(Br)c4)cc(C(=O)O)c23)cc1 20492363 WNRQNYTWAWLNJT-UHFFFAOYSA-N 452.308 5.324 0 40 JKAB CC1=NN(C(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)[C@](O)(C(F)(F)F)C1 20569219 QOCUMXLNBUPCPF-HSZRJFAPSA-N 457.452 5.162 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 20573307 IIIANXPQRWUFRI-INIZCTEOSA-N 463.408 8.283 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)N1c1cccc(Cl)c1 20574136 JCUONDODJDXAIG-QHCPKHFHSA-N 488.918 5.838 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(OC)cc1OC 21005673 FJOSQDUXMQCTPN-SANMLTNESA-N 485.540 5.051 0 40 JKAB CCOc1cc(CNCc2ccco2)cc(Br)c1OCc1ccc(Cl)cc1 22076333 IMPBGMAGIIDMNE-UHFFFAOYSA-N 450.760 5.963 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cs1)c1cccc(C)c1C 22250864 MHAYVXDSDVAULI-UHFFFAOYSA-N 492.670 7.084 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)ccc3o2)cc1Cl 22534573 HTXHPHHLIJZUKD-UHFFFAOYSA-N 452.766 6.404 0 40 JKAB CCCOc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3nccn3C)s2)cc1 25050703 LQAUQAQWBGEXKG-UHFFFAOYSA-N 474.586 5.601 0 40 JKAB C[C@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1nnc(-c2ccccc2)o1 26053556 JBZCSSCULROSFK-MSOLQXFVSA-N 478.597 5.857 0 40 JKAB CSc1ccc(Cl)c(C(=O)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)c1 27921478 RSHXYGNDYKQMMY-UHFFFAOYSA-N 464.816 5.938 0 40 JKAB COc1ccc2c(c1OC)/C(=C\c1ccccc1)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C 31649333 WZFFWDNRLXHYID-XJKNEGERSA-N 487.552 5.240 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 31903491 DPVSKSQBSPPLDC-HXUWFJFHSA-N 471.557 5.043 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4ccc(C)c(C)c4)ccc3o2)cc1Br 32115764 XTEGCEBVJOOQQX-UHFFFAOYSA-N 481.346 5.900 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)ccc1Cl 32116381 SVWSCSHEKBCKMS-UHFFFAOYSA-N 487.737 5.942 0 40 JKAB CCOc1cc([C@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2CCc2ccccc2)ccc1O 32593667 PBEFQIISTALCGP-MHZLTWQESA-N 467.569 5.288 0 40 JKAB Cc1ccc(-c2csc(-n3c(NC(=O)[C@@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)cnc3C)n2)cc1 32616211 PIAKSSCNRIVRQM-OAQYLSRUSA-N 485.613 5.221 0 40 JKAB Cc1cc(C(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c2c(C)nn(-c3ccccc3)c2n1 32648546 DYQHYMUXEDHYPN-UHFFFAOYSA-N 468.536 5.290 0 40 JKAB COc1cc(/C=C2/C(=O)N(Cc3ccccn3)C(=O)c3ccccc32)ccc1OCc1csc(C)n1 32679065 TUKCGTIFUDUCAP-ZMOGYAJESA-N 497.576 5.157 0 40 JKAB CC(=O)c1ccc(OCC(=O)Nc2ccccc2Oc2ccc(C)cc2)c(CSc2ncccn2)c1 32810194 JLEKKYOSMUUJPY-UHFFFAOYSA-N 499.592 6.090 0 40 JKAB Cc1nc(CSc2ccc(C(=O)NCCCCCc3nc(-c4cccs4)no3)cc2)cs1 32895911 HJRVIAOZBXYCKF-UHFFFAOYSA-N 484.672 5.998 0 40 JKAB CCOc1cc(C(=S)N2CCCCC2)cc(Br)c1OCc1cccc(Cl)c1 33881675 SWODYVNQOWGYGH-UHFFFAOYSA-N 468.844 6.242 0 40 JKAB COc1ccc(-c2noc3nc(C)cc(C(=O)Nc4c(C)nn(Cc5ccccc5)c4C)c23)cc1 36618984 VVRGXGXRHWWLLJ-UHFFFAOYSA-N 467.529 5.321 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 38754555 DQKLUUWGVHXPOF-WNJJXGMVSA-N 488.653 5.987 0 40 JKAB O=C(NC1CCCCCCC1)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421130 OUZSPUONCQXGJI-IBGZPJMESA-N 464.635 5.097 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642378 KLXVIYHBCXKPGW-HHHXNRCGSA-N 498.675 6.099 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc2ccccc12 60190551 VGTQURCBKMLVFM-VTSWADQVSA-N 453.541 6.263 0 40 JKAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)cc1F 67207442 BFWTZRDMQCDTEI-UHFFFAOYSA-N 455.287 5.054 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cccc(C(C)C)c2)cc1 71328069 OAWMXEDVZJCZGX-UHFFFAOYSA-N 451.636 6.298 0 40 JKAB Fc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@H](c3cccc4nccnc34)C2)cc1 72314574 CWGCZQIVBHUNFR-DEOSSOPVSA-N 455.562 5.037 0 40 JKAB C[C@@]12Oc3ccccc3[C@@H](NC(=O)N1c1ccc(F)cc1)[C@@H]2C(=O)Nc1ccc(Cl)cc1 72333160 OAAIAPMUIVLIMR-LGVFNWMJSA-N 451.885 5.114 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccc(C)cc4N(C(C)=O)[C@H](c4cccs4)C3=C(O)C2)cc1 100427066 UTAHNFIAQWQCCI-XHCCPWGMSA-N 458.583 6.635 0 40 JKAB CCCCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N\c1ccc(C)cc1 101050662 FIUUEARALALJFN-IZHYLOQSSA-N 457.665 5.588 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(N2C(=O)[C@H]3CC[C@@H](c4ccccc4)C[C@@H]3C2=O)cc1 101464351 VCCDHZOMQAAVQE-HJNYFJLDSA-N 458.945 5.666 0 40 JKAB COc1cc([C@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1 101473685 OQAZUAWJXPVZIN-JOCHJYFZSA-N 479.367 6.229 0 40 JKAB CC1(C)CC2=Nc3ccccc3N[C@@H](c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)C2=C(O)C1 102513430 LPFOUNHJNXIHLJ-SANMLTNESA-N 472.972 7.431 0 40 JKAB COc1ccc([C@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccccc4)nn32)c(OC)c1OC 102681585 XRDZNZTYCPUDAW-NRFANRHFSA-N 478.574 5.268 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C1=O 102731607 TUEBVZMUJOZKPU-YPAWHYETSA-N 453.325 5.353 0 40 JKAB COc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)cc1 105899599 GCBNAOKXIHRNIK-YFVZOPNBSA-N 461.561 5.736 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1 108879115 PPPMMRLXRFQCQC-FYQPLNBISA-N 466.676 6.351 0 40 JKAB O=C1S/C(=C/c2ccc(O)c(Br)c2)C(=O)N1Cc1ccc(Cl)cc1Cl 214429108 BOFCZLACWSAPHO-GIDUJCDVSA-N 459.148 5.698 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 216397088 GJBBTSODMHAIHW-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)c(Br)cc1OC 222662866 DXTUEQPZDMTLHL-SMHULIPUSA-N 462.413 5.231 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1OCC 222740384 DIJPTKXBQZEIRO-NRFANRHFSA-N 468.638 5.057 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1cccc2ccccc12 222833540 MVKYJLJWZIIIBO-UHFFFAOYSA-N 499.419 5.658 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1Cl 222932287 BCKKWEMRJUBIAB-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c1C 222982712 ZSMYYEOTQJGSIZ-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 223090707 MTQJPDRXPYUCKT-MRXNPFEDSA-N 497.488 5.567 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1 223146968 WYOQKCJIBFCTPX-ROUUACIJSA-N 477.468 5.263 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 223313483 DKVLJGAKTFJSND-LJAQVGFWSA-N 499.054 6.202 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 223313936 RJUGWFBEOQHHBH-FNZWTVRRSA-N 497.466 6.091 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 223361799 YUKZNKPMLUGJRR-JOCHJYFZSA-N 461.071 5.604 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccc(C)c(Cl)c2)cc1 223606144 ADIXOCVRGQJXEZ-UHFFFAOYSA-N 491.440 5.164 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 223674823 JKUNLWVGKFNHBL-QGZVFWFLSA-N 456.995 5.219 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 223797204 DYLWEBRJYQIANX-QHCPKHFHSA-N 477.070 5.306 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223817953 UITXCFBRPNRRRG-OAQYLSRUSA-N 453.385 5.399 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccccc3)o2)N1c1ccc(N2CCOCC2)cc1 223948579 LRIZIOVCYGPABR-SVBPBHIXSA-N 482.609 5.355 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1c(Cl)cccc1Cl 224031271 RRSZFFDRGTYYGD-QFIPXVFZSA-N 465.421 5.268 0 40 JKAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)cc1Cl 224047646 RUSPEBSZHUETPM-AWEZNQCLSA-N 472.950 5.041 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 224270918 GWVWNCYDMIJAER-HXUWFJFHSA-N 487.880 5.824 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 224321558 MGQIECVVACZICQ-HHHXNRCGSA-N 477.048 6.292 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OC)c(OC)c1 224358799 YGJDJMWXKLJMSE-HSZRJFAPSA-N 487.040 5.156 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 224404461 ZYHKARXMZNMNAK-DEOSSOPVSA-N 491.072 6.218 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C 224567382 OCXQSGPWWMJANJ-VWLOTQADSA-N 468.663 5.103 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(C3CCCCC3)c2)N1c1ccc(Oc2ccccc2)cc1 224654326 FFUZSFCOHPQPFB-WDYNHAJCSA-N 494.664 7.358 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc(C)c1Cl 224663344 HMSBEMUMWDIODW-GOSISDBHSA-N 477.432 5.465 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCC3)c2C)cc1Cl 224955936 AKTJIMXRMBNHSF-JWQCQUIFSA-N 481.065 6.454 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)c(C)c1 225223605 PREULGQZJPQUMX-KRWDZBQOSA-N 495.845 5.123 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)cc1 225352072 VPJKIATVDPSSGE-UIOOFZCWSA-N 470.598 5.542 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 225360268 FRSBGMIMASENQC-RUZDIDTESA-N 485.455 6.413 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225582600 OHBDNRXLQZGFMY-WZONZLPQSA-N 495.516 6.257 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Cl)s1 225679760 ZRFBINZITKOLFD-NHCUHLMSSA-N 457.024 5.106 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225936897 LGATVSFZTOVERJ-QZTJIDSGSA-N 473.090 5.089 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)cc1Cl 225937372 CFTARXOMCAJLIE-UHFFFAOYSA-N 476.403 7.170 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 227546952 PXUNRANWULKJPS-YQHHHJOQSA-N 480.007 6.689 0 40 JKAB CCCCCCN1N=C(C)[C@H]([C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(CCCCCC)N=C2C)C1=O 245380319 WGRPQWDPSDPYEV-QEIWAGNOSA-N 468.642 5.305 0 40 JKAB Cc1cccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4cc(C)ccc4C)c(=O)n3n2)c1 254683785 ZOLCSDTWRKHPPX-UHFFFAOYSA-N 489.604 5.144 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)cc1NCc1ccccn1 257225478 FGJALUWVYPWYIG-QHCPKHFHSA-N 450.586 5.645 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)N3CCC4(CCCCC4)C3)N[C@H]2c2ccc(Cl)cc2)n1 257240203 HSNGVJSSYCOGDK-XWGVYQGASA-N 469.073 5.661 0 40 JKAB O=C(c1cc(O)nc(-c2ccccc2)n1)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257244994 INRDWLUWADTMQR-NRFANRHFSA-N 460.921 5.059 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1)S(C)(=O)=O 260741135 GQWARJJMUWCEDD-DEOSSOPVSA-N 492.641 5.302 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(-c4ccc(C)cc4Br)o3)N21 260786454 XEAGIPWMOVEFQB-YDFBLROQSA-N 468.420 6.392 0 40 JKAB Cc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCC[C@H](C)C4)cc3)CCOCC2)cc1 260818185 WWCWQBFQJCYLKK-QHCPKHFHSA-N 450.623 5.183 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccn(C)c3)cc2Cl)C1 260925531 VHSLFQCOSFMJMK-JIROWCAOSA-N 480.081 5.733 0 40 JKAB COc1cc(COc2c(Br)cc(CO)cc2OC)ccc1OCc1ccccc1 408540545 TVOPYIAMJPKKOG-UHFFFAOYSA-N 459.336 5.117 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 408545645 LXBOKURZHJUWNP-UHFFFAOYSA-N 474.607 6.032 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)Nc1c(F)cccc1F 408555688 HECNXYMSOIXBOH-UHFFFAOYSA-N 487.311 5.090 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)C1CCCCC1 408620719 KWAQFOZMIWSEMT-UHFFFAOYSA-N 485.433 5.273 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3)cc2)c1C 408640518 JDVIFUNUNHHHGG-QGZVFWFLSA-N 469.368 6.394 0 40 JKAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408648988 YZDBNPVPXVFJLM-QFIPXVFZSA-N 466.537 6.022 0 40 JKAB O=C(COC(=O)CN(Cc1ccccc1)Cc1ccccc1)Nc1cc(Cl)ccc1Cl 408668448 LLXDRBXNVTXAFY-UHFFFAOYSA-N 457.357 5.178 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Br)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408683912 MMBIUXUVGGAGTD-UAOJZALGSA-N 489.797 5.081 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Cl)c3Cl)cc2-c2ccc(-c3ccccc3)cc2)c1 408723906 ADDOLRBJVHILPM-UHFFFAOYSA-N 498.413 8.074 0 40 JKAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1 408775990 LUFSOPWBELJTAC-DBXPASCUSA-N 460.599 5.826 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cn(Cc4cccc(C)c4)c4ccccc34)S2)cc1 408787176 TVRXWVYJHMQQJN-FUFNRSNVSA-N 453.611 6.160 0 40 JKAB O=C(Cc1ccccc1)Oc1ccccc1/C=C1/N=C(c2sc3ccccc3c2Cl)OC1=O 408843740 MXOUKNWSULWTFO-XDJHFCHBSA-N 473.937 6.047 0 40 JKAB COc1ccc(CSC2=NC(C)=C(C(=O)Nc3ccccc3)[C@@H](c3ccc(C)c(OC)c3)N2)cc1 408990513 NMXVJGAHVIXPNP-AREMUKBSSA-N 487.625 5.859 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)N1Cc1ccc(F)cc1 409015121 ANPMCZZVBYGMME-MFKUBSTISA-N 486.930 6.304 0 40 JKAB Cc1ccc(CSCCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 409025902 ZXAIURSSIAYONJ-UHFFFAOYSA-N 496.698 5.165 0 40 JKAB CCOC(=O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C)c3ccccc32)ccc1Cl 409046529 KLTGYHIVDSMUJS-MSRUFZRRSA-N 471.940 5.087 0 40 JKAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc2ccccc12 409059349 WOJZZRVFNRPSLJ-UHFFFAOYSA-N 499.419 5.976 0 40 JKAB O=C1N/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N1C1CCCCC1 409077410 FPASEPCVZOYTLG-NDENLUEZSA-N 463.336 5.937 0 40 JKAB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(Br)c1OCc1ccccc1 409089309 IJNIOVARYXSWII-MOSHPQCFSA-N 485.378 5.262 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(C)n1-c1ccc(Cl)cc1 409097899 JPHSJMIQBBJQBP-UHFFFAOYSA-N 451.777 5.031 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)c2ccccc21 409109884 NFJMCWPKARFYBS-JAIQZWGSSA-N 486.826 7.769 0 40 JKAB C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc21 409148838 SMURKLLJZKZAGZ-YNJLWJOVSA-N 491.588 5.418 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1Cl 409180652 XPYSWIWIXFSOFD-YTNBGDRUSA-N 458.989 6.897 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4cccc(F)c4)c(Cl)c3)C2=O)cc1 409230925 GZXXDRVQIDSKLK-WSDLNYQXSA-N 485.342 6.113 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C1=O 409231288 JQSSJXSVXZCAQF-LDADJPATSA-N 452.359 5.645 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OCC)c2)C1=O 409232909 CFWYIFRFPNGWQM-WOJGMQOQSA-N 493.785 5.383 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409268827 BBHJWYZICNMNLJ-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O)c1ccc(Cl)cc1 409355755 KVDRCLNHYMLAIP-YDZHTSKRSA-N 481.932 5.977 0 40 JKAB CSc1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409389389 QDOFVUMAKINXSJ-UHFFFAOYSA-N 495.453 5.545 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 409412355 UXHNVUTYODFJIY-OAQYLSRUSA-N 480.895 5.978 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561027 KCHJWMNVMQPJGC-AREMUKBSSA-N 470.613 5.383 0 40 JKAB COc1c(Br)cc(Cl)cc1[C@H]1Nc2ccccc2-c2nnc(SC)nc2O1 684128 JZLJQPQERKEFNW-INIZCTEOSA-N 465.760 5.188 0 40 JKAB COc1ccc2cc(CN(C(=S)Nc3ccccc3OC)C3CCCCC3)c(=O)[nH]c2c1 883140 JJUAFCPOOHRNPK-UHFFFAOYSA-N 451.592 5.077 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1 902187 LIYLCWGNHPAKJO-UHFFFAOYSA-N 496.942 5.158 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(COc2ccccc2C)n1Cc1ccccc1 916335 MOUAHRDKEIORAA-UHFFFAOYSA-N 458.587 5.253 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1 922430 KRVYFPMUOISDEX-VWLOTQADSA-N 480.655 5.778 0 40 JKAB Cc1ccccc1NC(=O)c1sc2ncn(CC(=O)Nc3ccccc3C(C)C)c(=O)c2c1C 936968 CCPWRZXTACZQGF-UHFFFAOYSA-N 474.586 5.089 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)Cc1cccs1 1331774 KHGBVDUGXLDZPQ-RUZDIDTESA-N 460.624 5.439 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccn1)N(C(=O)Cc1cccs1)c1ccccc1F 1336209 GNNHAIPOWYWVSK-DEOSSOPVSA-N 451.567 5.048 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccccc2)cc1 1365115 NZQQHMPQSQBLFA-XMMPIXPASA-N 477.630 5.606 0 40 JKAB CS(=O)(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1-c1ccc(Cl)c(Cl)c1 1400535 XGMGSWJMHVLRCZ-UHFFFAOYSA-N 451.253 5.148 0 40 JKAB CCOC(=O)Cc1ncccc1C(=O)Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 1405765 HPCOQFNSTWTHHP-UHFFFAOYSA-N 479.842 5.299 0 40 JKAB C[C@H](COc1cc(Cl)c(Cl)cc1Cl)OC(=O)COc1ccc(Cl)cc1Cl 1747419 ZDOHXWQZXXNHNQ-SECBINFHSA-N 458.552 6.343 0 40 JKAB Cc1ccc2c(c1)N(C(=O)c1ccccc1-c1ccccc1)C(C)(C)c1ssc(=S)c1-2 1797096 MRCDRKMAQFDDHP-UHFFFAOYSA-N 459.661 8.077 0 40 JKAB O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1ccc(Cl)cc1 1959521 NEJFBECBXHNFKE-UHFFFAOYSA-N 479.237 7.005 0 40 JKAB biogenic Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)Nc1ccc(I)cc1 2081594 BJAXZMPBLCSZJC-UHFFFAOYSA-N 464.306 6.067 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4Cl)noc3C)c2C(=O)OC(C)C)C1 2091195 CHEFEICERMLZFI-HNNXBMFYSA-N 487.021 6.697 0 40 JKAB CCOc1cc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 2231502 RSLGSWNPBKNISJ-DEOSSOPVSA-N 475.928 5.605 0 40 JKAB O=C(Nc1sc2c(c1C(=O)Nc1cccc(Br)c1)CCCC2)c1cccc(Cl)c1 2300733 FCYHSDBATHIVEX-UHFFFAOYSA-N 489.822 6.547 0 40 JKAB CC(=O)Oc1cccc(C(=O)Nc2ccccc2Sc2ncnc3sc4c(c23)CCCC4)c1 2331532 INJUGVWXJIUHGU-UHFFFAOYSA-N 475.595 5.899 0 40 JKAB CCCCCOc1ccc([C@@H]2SCC(O)=Nc3c2c(C)nn3[C@H]2CCOC(C)(C)C2)cc1 2358958 MFRUQQALSQCUOW-CVDCTZTESA-N 457.640 6.315 0 40 JKAB CCCCSc1nc(N2CCC(Cc3ccccc3)CC2)c2c3c(sc2n1)COC(C)(C)C3 2412448 GMKFWMGRUXZFDB-UHFFFAOYSA-N 481.731 6.894 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)n1 2425213 IAOGHALEPKLJEQ-KRWDZBQOSA-N 487.762 5.724 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)ccc1OCC(C)C 2434165 WQFQCABUCBQTBW-VWLOTQADSA-N 479.573 5.197 0 40 JKAB CC(C)(C)c1ccc(C(=O)Oc2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)cc1 2439944 PNOAQXHFUINAJQ-UHFFFAOYSA-N 455.535 6.586 0 40 JKAB biogenic C[C@H]1Cc2ccccc2N1CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 2642353 FPUSQQIHDWCJFM-INIZCTEOSA-N 453.464 5.347 0 40 JKAB CCOc1ccc(-n2c(SC(c3ccccc3)c3ccccc3)nc3c(c2=O)SCC3)cc1 2719919 QKEDRCPRUWDHCL-UHFFFAOYSA-N 472.635 6.161 0 40 JKAB CC[C@@H](NC(=O)c1ccc(COc2ccc(Br)cc2)cc1)c1ccc(C(C)C)cc1 2743480 ZEYDGJIFGZWWKZ-RUZDIDTESA-N 466.419 7.033 0 40 JKAB CC[C@H](Sc1nc(Nc2cc(OC)cc(OC)c2)c2ccccc2n1)C(=O)NCc1ccco1 2949089 GCUACKLWNNHHBR-QFIPXVFZSA-N 478.574 5.171 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc(Oc2ccc(NC(=O)/C=C/c3ccccc3)cc2)cc1 3146819 RAPQASXQHSOWHF-XHQRYOPUSA-N 460.533 6.783 0 40 JKAB O=P1(Nc2ccc(Oc3ccccc3)cc2)C=C(c2ccccc2)SC(c2ccccc2)=C1 3174499 YVOWDBAMBPDFIR-UHFFFAOYSA-N 467.530 8.913 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 3244911 NVPOKELNEBPIBC-KRWDZBQOSA-N 453.498 5.044 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3256866 UHGZRAWKOGHYDX-UHFFFAOYSA-N 499.533 6.886 0 40 JKAB CC(C)N(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)c(Cl)c1)c1ccccc1 3268485 DKADDUISBKQUIW-UHFFFAOYSA-N 481.984 5.656 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3292781 GLXVKUDHMPFTMO-GOSISDBHSA-N 483.597 5.278 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)COC(=O)c3c(F)cccc3Cl)sc3c2CCCC3)cc1 3336925 SUMWYGMXFLWOAM-UHFFFAOYSA-N 485.964 5.754 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc(F)c(Cl)c1 3501935 RCVOSOLZJBJKGT-UHFFFAOYSA-N 471.916 5.107 0 40 JKAB CCCCC(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccc(F)cc1C 3653558 OJCWRRWMHPQMGC-UHFFFAOYSA-N 473.547 5.367 0 40 JKAB Cc1ccc(C(=O)N(c2ccc3oc4c(c3c2)CCCC4)S(=O)(=O)c2cccc3cccnc23)cc1 3656782 SFNPALHUFPUITD-UHFFFAOYSA-N 496.588 6.204 0 40 JKAB O=S(=O)(Oc1ccccc1)c1ccccc1/C=C\c1ccccc1S(=O)(=O)Oc1ccccc1 4701187 VNNFAWYABWZGLE-VXPUYCOJSA-N 492.574 5.392 0 40 JKAB CCC(C)(C)c1ccc(OCC(=O)Nc2c(-c3ccccc3)nc3cccc(C)n23)c(C(C)(C)CC)c1 5918543 JQQCXJJGLMURQV-UHFFFAOYSA-N 497.683 7.702 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2Cl)n1-c1cccc(Cl)c1 6177084 UHBVQYIISWSRKJ-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 6193345 ISKMXJQSYKUABZ-UHFFFAOYSA-N 457.043 5.031 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)c1 8586728 BTVSDWVZNJQJNE-UHFFFAOYSA-N 486.593 5.408 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC(=O)c3ccccc3)cc2)o1 8717637 VMTGSNQMAIHULL-RPLLCQBOSA-N 484.939 6.703 0 40 JKAB COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3cc(C)ccc3C)C2)nc2ccccc21 8753021 FFAZTVYYJRTZAM-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)N[C@H](C)c2ccc3c(c2)CCCC3)cc1 8762975 DGGQTYFITYCABS-WOJBJXKFSA-N 471.601 5.504 0 40 JKAB O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@H](C(=O)C(F)(F)F)[C@](O)(c2ccc(Cl)cc2)N1 8768084 VAWYUBMNOIEYHT-TXTKFYIRSA-N 490.865 5.079 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc3o2)c1 8835435 JVTAKPFHOLTIRO-XBXARRHUSA-N 496.419 6.945 0 40 JKAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nnc1-c1cccnc1 8886986 HOOBACOBBTVORA-RDTXWAMCSA-N 482.610 5.571 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 9064728 ZGWFLWCJSCOIDB-UHFFFAOYSA-N 459.571 6.062 0 40 JKAB C/C=C/C(=O)N1c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2C(C)=CC1(C)C 9065199 WVBQVKFXVPCPCU-PJQLUOCWSA-N 483.655 8.174 0 40 JKAB CCCO[C@](c1ccccc1)(c1ccc(C(F)(F)F)cc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 9136801 KAQLBFOQIMVWFJ-XUZZJYLKSA-N 474.479 5.315 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(Cl)c2)cc1 9238031 STMNOVCYVVNIRG-SFTDATJTSA-N 477.977 5.005 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@H]3c2cccs2)cc1OC 9291801 HECIWSYEUABQGC-GOTSBHOMSA-N 478.961 5.223 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccccc1 9295235 ODKHHPUYWSYVBY-DHIUTWEWSA-N 492.004 5.217 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@@H]1c1ccc(Cl)cc1 9344997 LQATXQMDCDHXRT-JWQCQUIFSA-N 487.028 6.830 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)c1 9365045 FLZBOYMYNJPZMD-UHFFFAOYSA-N 454.621 5.436 0 40 JKAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1cnc(Cl)c(Cl)c1 9403218 QAHQTEJKFIKKFD-QGZVFWFLSA-N 478.719 5.170 0 40 JKAB CC(C)(C)c1ccc(/C=C2\SC(=O)N[C@@]23Oc2ccccc2[C@@H]2CC(c4ccccc4)=NN23)cc1 9431869 ZIBXVENCRJFMAM-YCQGLXKUSA-N 481.621 6.679 0 40 JKAB C[C@@H](COc1ccccc1)COc1ccc(Cl)cc1/C=c1\sc2nc3ccccc3n2c1=O 9434925 FYNNKFWWCLPOOM-PDESAOGPSA-N 476.985 5.204 0 40 JKAB CNC(=O)c1ccc(CN(C)C(=O)Cc2sc(Nc3ccccc3)nc2-c2ccccc2)cc1 9468398 UJHUUCIONGMQNY-UHFFFAOYSA-N 470.598 5.114 0 40 JKAB CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccccc1OC(C)C 9498097 LXZKBQJJVBDLQW-UHFFFAOYSA-N 483.992 5.621 0 40 JKAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c2ccccc21)C(C)C 9519937 YAAGOGDOUADTSS-UHFFFAOYSA-N 481.445 5.567 0 40 JKAB Cc1ccc(NC(=S)Nc2cccnc2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 9539842 GXQGADSYYPRQTM-UHFFFAOYSA-N 480.587 5.314 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CN3CCCC[C@@H]3C)cc12 9546581 MTJUAQXHZQBOCH-REWPJTCUSA-N 464.606 5.038 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@H](C)c3ccccc3)nnc2-c2ccccc2OC)cc1 9669917 YDBXVBWPEYZSFJ-LJQANCHMSA-N 488.613 5.311 0 40 JKAB O=C(Nc1ccccc1)N1CCC[C@@H](C(=O)N2CCc3sccc3[C@H]2c2cccs2)C1 9683478 GJQZOPIRWKCZEJ-VGSWGCGISA-N 451.617 5.228 0 40 JKAB CCS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1 9707689 JKAZBJWDFSZZLA-UHFFFAOYSA-N 476.579 5.087 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1cccc(Cl)c1Cl 9882114 LAPPENOQXMGOSX-UHFFFAOYSA-N 459.358 5.624 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccc(CC)cc1 9908184 JQVWCGVWLWEKHB-RUZDIDTESA-N 483.999 6.499 0 40 JKAB Cc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)c1 9908921 OBDLLRUVIHCJNH-UHFFFAOYSA-N 469.979 5.186 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 9972164 XIASBQKQKSYNPD-UHFFFAOYSA-N 472.726 5.875 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2C3=C(CCCC3)C(=O)N2[C@H](C)c2ccccc2)c1 10058898 LTAUVZGPOPUSSF-PRAQEBQASA-N 462.593 7.359 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1nnc(-c2ccc(F)cc2)o1 10109579 SMWSGJZVZWISEP-OAHLLOKOSA-N 469.611 6.478 0 40 JKAB CN(C)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(Br)cc3s2)cc1 10187647 AKKJLTYNKPDUED-UHFFFAOYSA-N 467.392 5.367 0 40 JKAB COc1cc(OC)c(C2=CCN(C(=O)c3sc(-c4ccc(F)cc4)nc3C)CC2)c(OC)c1 11918816 FWBXBTZPVQEGJI-UHFFFAOYSA-N 468.550 5.213 0 40 JKAB CCn1ncc2c(C(=O)Nc3cc(C(F)(F)F)ccc3OCCOC)cc(-c3cccs3)nc21 12484734 GKZJQXKLWMOWJN-UHFFFAOYSA-N 490.507 5.476 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(NC(=O)C(C)C)cc3)nnc2-c2ccccc2)cc1C 12636733 URKFIOLYHAETPX-NRFANRHFSA-N 498.652 6.509 0 40 JKAB O=C(NC1CCCCCC1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 12639024 ZLUBFVYQIIENOP-UHFFFAOYSA-N 462.615 5.535 0 40 JKAB O=S(=O)(c1ccc2ccccc2c1)N1CCC[C@H]1c1nc(Cc2ccc(Cl)cc2Cl)no1 12654687 RJKGEJKZGYEHAC-NRFANRHFSA-N 488.396 5.646 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OC(=O)CCCCCNC(=O)OCc3ccccc3)ccc12 12661812 LFTNSSDQAOCNEK-UHFFFAOYSA-N 465.546 5.446 0 40 JKAB biogenic Cc1ccc(-n2c(S[C@H](C)C(=O)NCc3ccco3)nc3sc(C)c(C)c3c2=O)c(C)c1 12813776 FYVQQGSCAXZHFC-QGZVFWFLSA-N 467.616 5.071 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(-c2ccccc2Cl)o1 12977854 GMIHMVVQCOMYOX-UHFFFAOYSA-N 461.743 5.382 0 40 JKAB CCc1cc2c(=O)n([C@H](C)C(=O)Nc3ccccc3Cl)c(Cc3ccc(OC)cc3)nc2s1 12997355 WDKFNZLEACBGKS-OAHLLOKOSA-N 482.005 5.473 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1C)C(=O)Nc1ccc(Sc2ccc(C)c(C)c2)cc1 13140283 XSUHIGKFLRNYMK-VWLOTQADSA-N 478.683 6.253 0 40 JKAB Cc1ccccc1N(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc2ccccc2s1 13146389 IQFOEISZNXCTPI-UHFFFAOYSA-N 477.611 5.368 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(-c4cc5c(s4)CC[C@@H](C)C5)o3)cs2)cc1 13164782 SLYIOFDPHIZNBY-OAHLLOKOSA-N 496.683 6.161 0 40 JKAB O=C(Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1)N1CCCC[C@H]1c1cccnc1 13282876 WNYKZZBNHXDTJJ-INIZCTEOSA-N 463.406 6.329 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 13494718 ICGCJYJCDJNCRO-VWLOTQADSA-N 488.636 5.212 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500781 CAZYDABDOIONNB-SANMLTNESA-N 482.588 5.008 0 40 JKAB O=C(CSc1nnc(-c2cccs2)c(-c2cccs2)n1)c1ccc(Br)cc1 13566466 XXMOVWVAOYGWFM-UHFFFAOYSA-N 474.430 6.066 0 40 JKAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 13879578 GAXWQWCWTJUAJN-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB O=C(Nc1cccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)c1)c1ccccc1 14008933 UZDRYZHOVZWGAS-UHFFFAOYSA-N 464.934 5.275 0 40 JKAB Cc1[nH]nc(O)c1C(c1c(O)n[nH]c1C)c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 14134637 OFGNFPDNIJVKOP-UHFFFAOYSA-N 482.371 5.651 0 40 JKAB COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1C 14140819 UWKLFPWHXGWADL-UHFFFAOYSA-N 480.586 5.223 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)cc1 14154945 MJMZOBLRKFGQHL-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)c(O)c1 14275059 HBUIYGYIJDPZKA-UHFFFAOYSA-N 497.576 6.106 0 40 JKAB O=C(CSC(c1ccccc1)c1ccccc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 16044999 TWGYISZPOAFNNE-UHFFFAOYSA-N 467.678 7.616 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4ccc(C)c(C)c4)cc3n2)cc1 16193191 BOECDWGCPCDKIZ-UHFFFAOYSA-N 462.981 6.051 0 40 JKAB O=C(Nc1ccccc1)c1nn(-c2ccccc2)c(-c2ccccc2)c1S(=O)(=O)c1ccccc1 16491776 GYRHSBFBFFISDE-UHFFFAOYSA-N 479.561 5.624 0 40 JKAB CCCCCOc1ccc(/C=c2\sc3nc(/C=C/c4ccc(Cl)cc4)nn3c2=O)cc1OC 16735183 FULBENWOGXZNNL-SHWPBCIMSA-N 482.005 5.100 0 40 JKAB COc1ccc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)c2nnc3n2CCCCC3)c(OC)c1 16769813 UHRLMMNERVDQNE-UHFFFAOYSA-N 490.391 5.567 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(Cl)cc2)c1 16789607 DFICQBBNVSWZOY-UHFFFAOYSA-N 471.007 5.312 0 40 JKAB COc1cccc(Cn2c(SCc3nc(-c4ccccc4C)no3)nc3ccsc3c2=O)c1 16845749 WEHKHNXNVGKJPF-UHFFFAOYSA-N 476.583 5.166 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(C(=O)OC4CCCCC4)cc3)o2)cc1Cl 20412174 UIAWDWKHOWOUPA-JQIJEIRASA-N 463.961 7.050 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 20456440 JKDHOQYQUCCEHP-VWLOTQADSA-N 495.000 6.090 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 20456540 AQJSSMBCQXOAQQ-QFIPXVFZSA-N 493.412 5.899 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)C4(c5ccccc5)CCCC4)cc3)CC2)cc1 20496889 GSCDEXBMPUNKGQ-UHFFFAOYSA-N 483.612 5.108 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc21 20766465 OBYLJUKZGVJFHS-UHFFFAOYSA-N 495.815 6.041 0 40 JKAB CCOc1ccc(C(=O)[C@H](C)Sc2nnc([C@H](CC)N(C)C)n2Cc2ccccc2)cc1 21328236 AYGVOJQSBBPHSX-AVRDEDQJSA-N 452.624 5.101 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)c3)oc2cc1C 21578821 DOKOCXZZAHJJFF-INIZCTEOSA-N 469.368 7.133 0 40 JKAB COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1Cl 22073677 UQLRYVGXUIKEIJ-AWYKWWOESA-N 474.472 7.276 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3n2)cc1 22714196 IOSNUSRNTCIWGT-UHFFFAOYSA-N 478.021 5.852 0 40 JKAB CC(C)N1CCc2c(sc(NC(=O)c3ccc(Cl)s3)c2-c2nc3ccccc3s2)C1 23153872 YWISPIQORVDCGC-UHFFFAOYSA-N 474.076 6.759 0 40 JKAB CCOc1ccc(-c2nnc(SCc3noc(CC(C)C)n3)n2-c2ccccc2F)cc1 24755382 NJIPIIZIPQAKTQ-UHFFFAOYSA-N 453.543 5.346 0 40 JKAB CCOc1ccc([C@@H](NC(=O)c2sc(NC(=O)c3ccco3)cc2C)C(C)C)cc1OCC 26079331 CGLKGOSZHINYPT-QFIPXVFZSA-N 470.591 5.826 0 40 JKAB O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 26124142 RRAOLVXFLPXSFN-UHFFFAOYSA-N 467.287 6.379 0 40 JKAB O=C(NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1)N(Cc1ccccc1)c1ccccc1 26771050 KPXLDEPLMBSTAX-UHFFFAOYSA-N 483.273 6.397 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)cc1 28209087 BDHGBESOAGUABD-UHFFFAOYSA-N 468.575 5.680 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1cccc2ccccc12 32126580 GXJPFIISHLOHBQ-UHFFFAOYSA-N 473.557 6.928 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(C)c(F)c3)c2c1 32985750 SZNFUDAJPCQPDA-UHFFFAOYSA-N 458.489 5.544 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4ccc(F)cc4C)nc23)cc1 33022365 CJWUAVWWDUBXTK-UHFFFAOYSA-N 453.564 5.149 0 40 JKAB CCc1ccccc1N1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)SC1=S 35039225 KYBHMIKBSSUYAT-HZHRSRAPSA-N 466.027 6.887 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(Cl)cc1Cl 35503939 XJOKBIYRTGJHPA-HOTGVXAUSA-N 469.434 5.327 0 40 JKAB CCCOc1ccc(C(=O)Nc2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)cc1 35671806 AVDXLINCQUOXNJ-UHFFFAOYSA-N 457.555 6.104 0 40 JKAB CCc1cccc2c(/C=C3/C(=O)N(c4ccc(C)c(C)c4)C(=S)N3C)cn(Cc3ccccc3)c12 39556773 JFEFQMVXHOBJCK-PKAZHMFMSA-N 479.649 6.473 0 40 JKAB CC(C)NC(=O)CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1 44087657 XKVZTAQFQMYWEP-UHFFFAOYSA-N 464.816 5.572 0 40 JKAB CC(C)Oc1ccc(-c2noc(Cn3ccn4nc(-c5cccc6ccccc56)cc4c3=O)n2)cc1 44166513 OEARCAHRJYNLSO-UHFFFAOYSA-N 477.524 5.202 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)cc3)sc2c1 57313949 IBTFYMFCPRRDMU-UHFFFAOYSA-N 458.627 7.365 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)c1ccccc1 57488031 PAARWLUBQOJBPH-UHFFFAOYSA-N 455.992 5.246 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3ccsc3c2=O)c(C)c1 57488424 XFFFDRNVACHHKO-UHFFFAOYSA-N 461.612 5.136 0 40 JKAB CC(C)COC[C@@H](NC(=O)c1cc(Br)c(Br)s1)c1ccco1 58217787 IENGOTUHQVRYPW-LLVKDONJSA-N 451.180 5.010 0 40 JKAB Clc1ccc(-c2nnc(SCc3ccc4c(c3)OCO4)n2-c2ccccc2)c(Cl)c1 59461495 CTEZEVATFHQVII-UHFFFAOYSA-N 456.354 6.262 0 40 JKAB Clc1ccc(/N=c2/scc(-c3ccc(Br)cc3)n2-c2ccc(Cl)cc2)cc1 100840979 BPWRPWYYDKIMSR-NJNXFGOHSA-N 476.226 7.508 0 40 JKAB CCn1c(-c2ccc(OC(=O)c3ccccc3)cc2)cs/c1=N/S(=O)(=O)c1ccc(Cl)cc1 100975540 MNQRWSHQWRJSCX-SHHOIMCASA-N 499.013 5.399 0 40 JKAB Brc1ccc(C2=C[C@@H](c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1 101070090 IRVGUMOCYWDZGQ-QHCPKHFHSA-N 459.347 5.676 0 40 JKAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccc(C)cc3)c3ccc(C)cc3)[C@H]2C1=O 102799710 MBUZLQHZBJEZQJ-OMICENBGSA-N 489.571 5.514 0 40 JKAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)CC3)cc1 103085089 RGHDCLQRHVCFNH-FXBPSFAMSA-N 491.547 5.476 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1ccccc1Br 106726305 WQUPXBRJVBGTHH-XKZIYDEJSA-N 498.373 6.404 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 222696602 SWSYDBDTZSKBMP-XMMPIXPASA-N 477.476 6.381 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 222740645 DTOQSTJZEJNWMG-NRFANRHFSA-N 465.421 5.321 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)cc2)S(C)(=O)=O)cc1C 222926216 JQLOWHIJQVGHJM-QFIPXVFZSA-N 490.669 5.639 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 223080373 MHFOVFYRMJWSEU-OALUTQOASA-N 459.030 5.348 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 223227070 TYJYUZGIROOTKD-AREMUKBSSA-N 495.088 5.658 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1C(C)C 223308893 GQYDCABWQJYHBR-GOSISDBHSA-N 493.069 5.446 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 223711600 HTSPIBGBDBYOJX-AJTFRIOCSA-N 492.660 5.781 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 223969686 RRBCHKUHMXCTGK-SFHVURJKSA-N 451.032 5.704 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 223973537 LFYNXQKUSLXIAW-LJQANCHMSA-N 497.466 6.555 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224090151 DXIIPJIMAFHRDA-SFHVURJKSA-N 491.495 5.572 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 224099283 YQUHWWQZLZNTHW-HHHXNRCGSA-N 493.047 5.502 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1C 224283494 FOWYBWMJDADITE-FTJBHMTQSA-N 474.029 7.097 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)c1 224292682 DVCXJYISBLIWPM-RPBOFIJWSA-N 481.650 6.276 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1 224298309 GWIHIGJWIFTIMP-FQEVSTJZSA-N 495.845 5.042 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 224426541 AKBPHRSJLVLSQG-PKTZIBPZSA-N 483.399 6.495 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1ccc(C)cc1 224473060 OLZLGZMFNZABGV-UHFFFAOYSA-N 455.938 5.896 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 224594811 OIXGPRUNAIXEBS-DHIUTWEWSA-N 469.595 5.365 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 224636442 MTEXYPSDANAPQA-OAQYLSRUSA-N 463.021 5.804 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1 224677873 JLVJGBUPZBLUEQ-KAYWLYCHSA-N 468.626 6.742 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224733759 BIGHXPPWUAMKOA-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224758197 DJCAVKPUCQFFKM-UHFFFAOYSA-N 476.957 5.015 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224820222 URGDXBDLLZTMIU-FQEVSTJZSA-N 456.627 5.234 0 40 JKAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(OCCSc2ccccc2)cc1 224835424 CVVOMWRZIJQDOJ-UHFFFAOYSA-N 460.643 5.774 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224836824 WPVQBOWDIVMOHH-LJAQVGFWSA-N 486.656 5.627 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Oc4ccccc4)cc3)o2)cc1 224919702 MSXQIWBUMDLTAA-UHFFFAOYSA-N 476.532 7.452 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224950275 GQRQFTUNBZIYEE-JOCHJYFZSA-N 464.650 5.617 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 225005381 LDNPDSPHEYOMEX-DEOSSOPVSA-N 473.082 5.830 0 40 JKAB Oc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225052433 VYFANWLUTHGRMX-FTJBHMTQSA-N 469.614 5.053 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225121306 DYWKSTZCULXNSS-SSEXGKCCSA-N 498.667 5.553 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1C 225141511 XMYLFHXMVJOWGB-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 225173607 PZWZZDFTGBOJQU-IAGOWNOFSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 225279617 POHVSMGUSMMBNW-IAGOWNOFSA-N 451.394 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 225279875 VEANWHUZFMNPNK-GJZGRUSLSA-N 471.812 5.358 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(CC)cc1 225508929 FCEKPVQETLFGEI-MUUNZHRXSA-N 490.619 5.323 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3cccc(Cl)c3)no2)n1Cc1ccc(Cl)cc1 225533475 RFLMUHBYIYDQBF-UHFFFAOYSA-N 495.391 6.094 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 225664671 HZICOETWHMXNAP-MBSDFSHPSA-N 479.061 6.074 0 40 JKAB CCc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225808741 YJAMWFSWYZYCMN-INIZCTEOSA-N 487.046 5.367 0 40 JKAB Clc1ccc([C@@H]2[C@H](c3ccccc3)N[C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 253493019 RWHGNXSPUOHXDW-XKKJXBDVSA-N 484.042 8.476 0 40 JKAB CC(=O)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 253575057 UEAHDXNBOHLSCM-MCHSHEIQSA-N 490.728 8.186 0 40 JKAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCc3ccccc3F)CC(=O)O)ccc2O1 257231779 GIEVYXKNVLZWNH-HHHXNRCGSA-N 499.941 5.324 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)N[C@H]2c2ccc(Cl)cc2)n1 257323495 WKLJVIBBPXFTLW-MANSIMKOSA-N 481.084 5.563 0 40 JKAB O=C(CSCc1ccc(Br)cc1)Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1 408545638 LVMIESLGYRXAQA-UHFFFAOYSA-N 470.476 6.861 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3Cl)ccc2Cl)cc1C 408548156 PXWCOYOPSNRPMC-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl 408573484 BMHSZQBURZTPAT-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(C)c(C)c3)cc2)c1 408647623 SVYCVQUMGVZXLE-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 408651571 NMGXRCKSHTYTCQ-IAGOWNOFSA-N 493.774 5.062 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)Nc1ccc(Oc2ccccc2)cc1 408670464 QFCSLWGICQPJCK-MRXNPFEDSA-N 499.350 5.321 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Cl)cc2Cl)c2ccccc2F)cc1 408685124 OTCRYQWVJROOEA-QFIPXVFZSA-N 451.346 6.229 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(Cl)cc2)cc1 408698615 OQDNXSYWUKYQCV-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB COc1ccc(-c2sc(NC(=O)c3ccc(-c4ccccc4)cc3)nc2-c2ccccc2)cc1 408831280 PCKONUMWDBSOFZ-UHFFFAOYSA-N 462.574 7.405 0 40 JKAB CCCc1sc(NC(=O)c2ccc(OC)c(Br)c2)nc1-c1cc(OC)ccc1OC 408837206 ZZJHFMDKHCPLNV-UHFFFAOYSA-N 491.407 5.803 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc3)C(=O)O2)cc1 409002820 BFBLYXCTARPMPD-OOAXWGSJSA-N 497.591 6.727 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O 409011894 OXWCXLZXWBHOTL-BDFKGGEMSA-N 461.539 5.407 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)Cc2ccccc2Cl)cc1 409063463 LGRPLLJUIDYKLU-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1ccc(COc2c(Br)cc(CNc3ccccc3)cc2Br)cc1 409113567 HIIILSHJCBKSOL-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB Cc1cccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2Cl)c1C 409119689 TXXVCLHOVATCFM-UHFFFAOYSA-N 455.212 8.108 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O 409232879 SRNXTFRWDGFBCX-YVLHZVERSA-N 451.331 5.067 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1 409347662 QNSPTQSNYHWCJP-UHFFFAOYSA-N 451.777 5.235 0 40 JKAB CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1[C@@H](C)Oc1ccccc1 409356994 HVEUMQOHIOQNOK-HXUWFJFHSA-N 470.683 6.024 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc(Cl)c1OCC 409360641 PBCJHIHITXGLDV-UDWIEESQSA-N 488.993 5.429 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3)ccc2C)cc1 409411233 VABUWKBOQKYJCZ-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB O=C(c1ccccc1Nc1ccccc1)N1CCCN(Cc2cn3cc(Cl)ccc3n2)CC1 508382318 LMTULKSBSURKKV-UHFFFAOYSA-N 459.981 5.079 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(-c3ccccc3)o1)c1cn(CCC(C)C)c3cccc(c13)N2 524730270 CAAVDAXCDIRADA-MUUNZHRXSA-N 479.580 6.148 0 40 JKAB biogenic COc1ccc(-c2ccc(C(=O)O)c(COc3ccc(Cl)cc3)n2)c(OCc2ccccc2)c1 585265005 DOXJJIGXDDZYLD-UHFFFAOYSA-N 475.928 6.267 0 40 JKAB COCc1ccccc1CNC(=O)c1ccc2c(c1)CN(CC(C)C)CCCCCCCN2C(C)=O 643572357 BOIWBYDFWLAXLG-UHFFFAOYSA-N 493.692 5.538 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cn(CC(F)F)nc1C 1615611155 UGPVSTGHZPHSLZ-UHFFFAOYSA-N 466.410 5.288 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 866527 CKGQZXSHRSHUNI-HIFRSBDPSA-N 476.402 5.756 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 876859 WHAQRPPMKVCRPR-UHFFFAOYSA-N 477.369 5.963 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCCc3ccccc3)cc12 884632 XTAHQHSSHZKBNI-UHFFFAOYSA-N 461.656 5.326 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(N)cc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 1222992 FMSAYBVNOMMBIQ-UHFFFAOYSA-N 471.966 5.282 0 40 JKAB CCc1cc(I)ccc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1 1268765 HKUHCLQUZXHITH-UHFFFAOYSA-N 451.691 6.019 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(Cl)cc3)C(=O)NCc3ccccc3)c(=O)[nH]c2c1 1327565 QMHJEWWJVOQWQD-UHFFFAOYSA-N 461.949 5.102 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1 1332245 XTQODDXUJZLQJK-DEOSSOPVSA-N 462.663 5.137 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 1354013 GXMSBPGDSMGPOR-MUUNZHRXSA-N 484.621 5.386 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375018 XUYJCXDKVBDZMY-JOCHJYFZSA-N 464.639 5.101 0 40 JKAB O=C1CCCc2oc3c(Br)cc(NS(=O)(=O)c4ccc5ccccc5c4)cc3c21 1405383 ZMDILJFQXHIQHP-UHFFFAOYSA-N 470.344 5.668 0 40 JKAB CCN(CC)CCC[C@@H](C)Nc1cc(C)nc(NC(=N)Nc2ccc(Cl)c(Cl)c2)n1 1555705 DOIKXOMCWDUHTD-CQSZACIVSA-N 452.434 5.473 0 40 JKAB CC(=O)Oc1ccc2c(c1)Cc1cc(NNc3ccc4c(c3)Cc3cc(OC(C)=O)ccc3-4)ccc1-2 1721150 SVBYKOWFYXYORF-UHFFFAOYSA-N 476.532 6.119 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(C(C)C)cc4)c3)nc2c1 1857869 RVYXMDRHJZKMRJ-SFHVURJKSA-N 477.004 7.803 0 40 JKAB O=C(COC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1917360 NPHRWBWCXUASSP-UHFFFAOYSA-N 469.924 6.034 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 2082369 JTTGNYXHYBHPNP-UHFFFAOYSA-N 473.326 6.671 0 40 JKAB Cc1ccc(NC(=O)CCCCC(=O)Nc2ccc(C)c(Br)c2)cc1Br 2133461 FUQUXQHVMXJAPW-UHFFFAOYSA-N 482.216 5.966 0 40 JKAB Cc1ccc(-n2c(SCc3cccc(Cl)c3)nc3sc4c(c3c2=O)CCCC4)cc1C 2143293 UYHILCQDJFVFOQ-UHFFFAOYSA-N 467.059 6.889 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccccc1F 2196870 RLXKAHWPGAMTQG-UHFFFAOYSA-N 472.929 5.022 0 40 JKAB O=C(COc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1)N1CCCCC1 2223427 YJDBRAORADFTFL-UHFFFAOYSA-N 456.521 5.571 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@]34CC[C@](C)(c5nc6ccccc6nc53)C4(C)C)ccc21 2396048 HXJMLKZEVPOMSZ-JSOSNVBQSA-N 474.608 6.725 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccccc2)cc1OC 2419015 RTRTZUPYWMUCTJ-DEOSSOPVSA-N 475.928 5.252 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)(C)C)nc3ccccc3c2=O)cc1 2632263 YZDTVZHDGGKSNO-UHFFFAOYSA-N 457.599 5.722 0 40 JKAB Cc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)c3ccccc3n2)c1 2737713 DPDRGTOYHYJXRM-UHFFFAOYSA-N 455.583 5.892 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc3oc4ccccc4c3c2)cc1 3292136 DCCJONLFRCNMSY-UHFFFAOYSA-N 457.507 5.630 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ncnc3c(Cl)cc(Cl)cc23)sc2c1CC[C@H](C)C2 3296975 NIJWWYNMONIRMN-NSHDSACASA-N 494.400 5.317 0 40 JKAB COc1ccc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)cc1OCc1ccccc1 3307821 UTBFTXUMPNYCIJ-IMRQLAEWSA-N 475.544 6.310 0 40 JKAB Cc1cccc(-n2c(SCc3nc4ccccc4s3)nnc2-c2c[nH]c3ccccc23)c1 3320181 CUEZHNRZYCZSEK-UHFFFAOYSA-N 453.596 6.626 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)Cc2ccccc2-3)cc1Br 4089627 PSPPPMWGOSRTET-UHFFFAOYSA-N 467.388 5.546 0 40 JKAB COc1cccc([C@@H]2CC(c3cc(OC)c(OC)c(OC)c3)C[C@@H](c3cccc(OC)c3)N2)c1 4777460 XGAOYRXAHVWLHY-DQEYMECFSA-N 463.574 5.679 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c23)cc1 6157194 ZLFDUBXMFIWIME-UHFFFAOYSA-N 470.981 7.106 0 40 JKAB Cc1cc(C)c(C)c(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 8432517 TYRFUDZPWSSCNU-UHFFFAOYSA-N 475.032 7.282 0 40 JKAB Cc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)c(C)c1 8606468 OXFLQWCWNCQSPD-OAQYLSRUSA-N 474.004 6.296 0 40 JKAB Cc1nn(-c2ccccc2)c(N)c1C(c1ccc(C(C)C)cc1)c1c(C)nn(-c2ccccc2)c1N 8693955 CKCKORVQZDAKBS-UHFFFAOYSA-N 476.628 6.143 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1F)c1ccccc1F 8810770 GTDJDBKGAIOLRC-UHFFFAOYSA-N 478.520 5.285 0 40 JKAB O=C(O)CC1(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)CCCC1 8825239 INGGRIGQYHSYOG-UHFFFAOYSA-N 485.389 5.158 0 40 JKAB O=c1[nH]c2ccccc2c(-c2ccccc2)c1Sc1nnc(-c2ccncc2)n1-c1ccccc1 8856938 FGHZORIAFCSFNX-UHFFFAOYSA-N 473.561 5.989 0 40 JKAB CCCn1c(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)nnc1-c1ccncc1 8861983 BKRIJEIDBORGCY-QFIPXVFZSA-N 487.654 5.722 0 40 JKAB C[C@@H](NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1Cl 8879460 RJFGCBMIQVALQN-IHAPDJFTSA-N 483.077 6.008 0 40 JKAB CC1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cccc(Cl)c4Cl)o3)cc2Cl)CC1 8902300 BXQTZRHNYMCXCY-JXMROGBWSA-N 489.830 7.795 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)sc2c1 8903237 RIVXFJZKRIKBOL-JLHYYAGUSA-N 480.973 6.819 0 40 JKAB CCc1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C(C)C)cc3)N2C1=O 8918100 OHRGJJCVDTWAGY-XTEPFMGCSA-N 463.581 6.337 0 40 JKAB biogenic C[C@@H]1CCCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccccc2)cn3Cc2ccccc2)C1 9119006 CISQUYRNVMUGKN-HXUWFJFHSA-N 490.600 5.258 0 40 JKAB Cc1ccc(Cl)c(NC(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c1Cl 9129510 MIWUYTFBKKJENY-UHFFFAOYSA-N 460.408 6.148 0 40 JKAB C/C=C(C)/C=C(\C)[C@@H](O)[C@H](C)/C=C(C)/C=C(\C)C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C 9133277 UIUDUFUTTXCNJT-VHIRUZPOSA-N 469.666 6.794 0 40 JKAB biogenic CSc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1 9193211 ODUXLVMYMWVODL-OAQYLSRUSA-N 493.382 5.731 0 40 JKAB CSc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 9209428 AHEDDYVQMSXYIR-YWZLYKJASA-N 486.387 5.002 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 9210735 DIVYKISDVGEKFS-XHHBKWMTSA-N 492.556 5.197 0 40 JKAB CNC(=S)N1N=C(c2ccc(C)cc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 9232967 FKXZVIBYTWUDDF-SANMLTNESA-N 465.626 5.812 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 9233116 XAABPVRIMUJAPK-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)cc1Cl 9238321 PZHSQBFCNCLGCT-SFTDATJTSA-N 479.968 5.444 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccc4Br)nc3c1[C@@H]2c1ccccc1 9303637 OXJPWRLWVKDNQC-HXUWFJFHSA-N 471.314 5.545 0 40 JKAB O=C(CSc1nc2cc(Cl)cnc2[nH]1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 9308469 QQOJDZFBEDCVEX-UHFFFAOYSA-N 454.783 5.380 0 40 JKAB Cc1ccc2c(CSc3nnc(-c4ccoc4C)n3Cc3ccccc3)cc(=O)oc2c1C 9336132 SSSLDHRENUCXBZ-UHFFFAOYSA-N 457.555 5.910 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1c(C(=O)Nc2ccc(Cl)cc2)oc2ccccc12 9344757 UONOLJSNFVPTRG-UHFFFAOYSA-N 494.978 7.499 0 40 JKAB COc1ccc(OC)c([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)N2N=CNC2=N3)c1 9345188 VEXVRBYXMBSEMZ-DQEYMECFSA-N 490.922 5.301 0 40 JKAB COc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4cccc(C)c4C)C3)nc3ccccc32)cc1 9382420 DRQVGWDSAPXPQN-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccccc2)n1-c1cccc(C(F)(F)F)c1 9382937 KMLUBDWANRHCOF-UHFFFAOYSA-N 498.555 6.003 0 40 JKAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(C(=O)c4ccccc4)cc2)CSC3)c(C)c1 9404502 XTWGDUKLCYCIKR-UHFFFAOYSA-N 453.567 5.719 0 40 JKAB COc1ccc([C@@H](O)[P@@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)c(OC)c1 9444191 WZVAZARWXKIWGK-WGFPNKNISA-N 489.593 5.842 0 40 JKAB COc1ccc([C@@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1OC 9449152 UDKHLNOKOYFFPC-LJQANCHMSA-N 487.295 5.163 0 40 JKAB CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(CC)c2cc1Cl 9459686 CYIJLKZLQLQCSN-IBGZPJMESA-N 457.910 5.009 0 40 JKAB CCc1ccc(-c2n[nH]c(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)n2)cc1 9602720 DMMDLXVVUSHJRE-SFHVURJKSA-N 463.588 5.159 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)NC1CCCC1 9632435 OABKJIHPBQMXIY-UHFFFAOYSA-N 480.943 5.757 0 40 JKAB CC(C)N(C(=O)CN1C(=O)N[C@@](C)(C2CCCCC2)C1=O)c1ccc(Nc2ccccc2)cc1 9716527 LQTNBOJKRCROLS-MHZLTWQESA-N 462.594 5.062 0 40 JKAB COc1cc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)cc(Cl)c1OC(C)C 9766627 PZASEONEABXOQR-YVLHZVERSA-N 478.401 5.654 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9813723 CRCQLHCUICQLJD-OAHLLOKOSA-N 475.599 5.326 0 40 JKAB Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Br)cc1 9849665 XPNMYGLZFNHZPJ-UHFFFAOYSA-N 467.392 5.052 0 40 JKAB O=C(Cc1csc(NC(=O)c2cccs2)n1)N[C@@H](c1ccc(F)cc1)c1cccs1 9900586 LAHHZHKVFHPMKA-IBGZPJMESA-N 457.577 5.106 0 40 JKAB CCn1cc2nc(SCc3c(F)cccc3Cl)n(Cc3ccc(Cl)cc3)c(=O)c2n1 9940026 AHHGGTKKYWVZJY-UHFFFAOYSA-N 463.365 5.399 0 40 JKAB COc1ccc(OC)c(CCNc2nc3c(-c4cccc(C(F)(F)F)c4)nnn3c3ccccc23)c1 9969437 KKJDRNUEYXCTKM-UHFFFAOYSA-N 493.489 5.635 0 40 JKAB C[C@H](Nc1nc(N2CCN(c3ccccc3)CC2)nc2ccccc12)C12CC3CC(CC(C3)C1)C2 9971889 WQXSTMHWNQLRAN-JZNYMIQASA-N 467.661 5.973 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(Cl)c4Cl)o2)N3)C1 10058982 CSPZGGKHTYGKCL-QKVFXAPYSA-N 475.441 7.895 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2 10144062 IFAPWTQQMZAKQC-KRGUIMPISA-N 497.064 5.805 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SCc3ccccc3)cc2)c1 10314249 UQPGACHUMWSXDU-UHFFFAOYSA-N 488.634 6.340 0 40 JKAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)N(Cc1ccccc1)Cc1ccccc1)S(C)(=O)=O 10328546 QKAVUQJVRJRSFT-FQEVSTJZSA-N 471.022 5.032 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]32C(=O)Nc3ccc(C)cc32)cc1 12124603 YMRWRLSBNMCLKW-RDGATRHJSA-N 490.357 5.115 0 40 JKAB Cc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(C(C)C)cc1)C(C)(C)N2C(=O)c1ccco1 12462547 SUZAFKVCUSYFCN-FVDSYPCUSA-N 474.651 7.629 0 40 JKAB CCCCn1c(Cc2csc(Nc3ccccc3)n2)nnc1SCC(=O)N1[C@@H](C)CCC[C@H]1C 12474107 NPLFISUEVXUJOV-KDURUIRLSA-N 498.722 5.751 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCc3ccccc32)cc1 12564711 ZUFJYFUEHIKPHJ-LJAQVGFWSA-N 461.565 5.589 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3CCC[C@@H]4CCCC[C@@H]43)nnc2-c2ccncc2)cc1 12633359 LHMJHZYFILIHRX-CVDCTZTESA-N 477.634 5.001 0 40 JKAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 12652154 KITPIYMOAAQKTQ-NCWDGNTMSA-N 466.965 5.370 0 40 JKAB COc1ccc(C(=O)N(Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1OC 12703850 AZMTUJDQLSFVHR-XMMPIXPASA-N 482.602 5.109 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CN[C@@H](C)c4ccccc4Br)[nH]c(=O)c23)cc1 12739570 HNEBGLLRZLBYEA-AWEZNQCLSA-N 468.420 5.882 0 40 JKAB CN(Cc1ccccc1Br)C(=O)CSc1nnc(-c2cccc(Br)c2)o1 12808976 OGEXJKVTTVJSAL-UHFFFAOYSA-N 497.212 5.012 0 40 JKAB CC(C)CCC[C@H](C)NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=O 12883659 KDNMPUYOFPEXIU-MHPIHPPYSA-N 486.616 5.567 0 40 JKAB biogenic CN(C(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1)c1nc2ccccc2o1 12901418 LWJFIAOENOJYML-UHFFFAOYSA-N 497.576 5.500 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3nn(-c4ccc(Cl)cc4)c(=S)s3)[nH]c(=O)c2c1C 12996179 GJKPCHZGJQHGIT-SNVBAGLBSA-N 467.066 6.085 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c(C)n1-c1nccs1 13014039 JXCBHGZZAPXFSJ-UHFFFAOYSA-N 486.626 5.227 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)n(-c2ccccc2)n1 13057858 LMUPTFPXAGMSCZ-UHFFFAOYSA-N 472.574 5.432 0 40 JKAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)c1ccc(OC(F)F)cc1OC(F)F 13095183 YNZZHLBAWGXKAK-UHFFFAOYSA-N 467.444 5.323 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(S[C@H](C)C(=O)NC3CC3)nc3cc(Cl)ccc3c2=O)cc1 13139245 VUWBFIQFCIPPKC-HUUCEWRRSA-N 456.011 5.312 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498613 GQJWONIIMODRMN-RUZDIDTESA-N 488.636 5.068 0 40 JKAB COc1ccccc1N1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)N(Cc2ccccc2Cl)C1=S 13576981 QABUDRKHLLSCIC-QFIPXVFZSA-N 494.016 5.188 0 40 JKAB CC[C@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714986 DESKARCDZKENNZ-JOCHJYFZSA-N 484.021 5.651 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1Cl 13758128 XIFURGHXVMAHFD-QHAWAJNXSA-N 473.743 5.698 0 40 JKAB CCOc1ccc(NC(=O)c2ccc3nc(-c4ccsc4)c(-c4ccsc4)nc3c2)cc1 13992117 CNPRIAUDDYLJFF-UHFFFAOYSA-N 457.580 6.738 0 40 JKAB CC[C@H](NC(=O)CSc1nnc(-c2ccco2)n1CC(C)C)c1ccc(Br)cc1 14068944 GBTAWBLFWHAFQV-KRWDZBQOSA-N 477.428 5.316 0 40 JKAB O=C(Cn1nc(-c2ccc(F)cc2)c2ccccc2c1=O)Nc1ccccc1Oc1ccccc1 14075702 QNOUKFZSHLCCPO-UHFFFAOYSA-N 465.484 5.634 0 40 JKAB O=C(Nc1ccc(I)cn1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14272421 YFDJLMSVUHZNCE-UHFFFAOYSA-N 459.070 5.505 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1 14277341 SFZBCOJZOXRGOM-QRURKXGXSA-N 480.033 6.505 0 40 JKAB CSc1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1 15229284 OLZSZUASJXFCSX-MUUNZHRXSA-N 450.607 7.083 0 40 JKAB COc1cc(C(=O)Nc2nc(-c3cc(C)sc3C)cs2)cc(OC)c1Br 15612575 MMSZGVWFLKPXLW-UHFFFAOYSA-N 453.383 5.520 0 40 JKAB O=C(Nc1nonc1-c1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1)c1ccccc1 16476770 CSENYWIALGUCIL-UHFFFAOYSA-N 464.312 5.694 0 40 JKAB CCCCn1nc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c2cc3cccc(C)c3nc21 17207832 ZBRXKBKUTBFFCP-UHFFFAOYSA-N 490.604 6.141 0 40 JKAB Cc1ccc(-c2c/c(=N\[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c3cc(Cl)ccc3o2)cc1 19793961 SKDDSZRDYGMPIL-QICKNKRUSA-N 456.929 6.140 0 40 JKAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CCC3=CCCCC3)c3nc4ccccc4n32)cc1 19962061 OVMPDCRHRINHSN-XMMPIXPASA-N 486.572 5.020 0 40 JKAB CCOc1ccc(-n2c(SCCc3ccccc3)nc3sc4c(c3c2=O)CCN(C)C4)cc1 20292305 OUGYKZXYMGKOBA-UHFFFAOYSA-N 477.655 5.169 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(CN3CCCc4ccccc43)cc2)sc2c1CCCC2 20451582 OKQRFYBZRVBAID-UHFFFAOYSA-N 460.599 5.619 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)c2ccccc2)cc1 22275135 ZFAFJUODKBVZNT-UHFFFAOYSA-N 484.621 5.419 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)c2ccccc2)cc1 22430085 ALBWFOSKYMTXAL-GDLZYMKVSA-N 484.621 5.405 0 40 JKAB Cc1ccc2nc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)sc2c1 22579915 JMEALCVREKSTGU-JXMROGBWSA-N 468.003 6.353 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(I)cc3F)o2)cc1Cl 22738941 VMVAVCDVLGUMFE-RMKNXTFCSA-N 481.692 6.304 0 40 JKAB CSc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1C(=O)N1CCC(C)CC1 26118503 WIQGONNLEMAVEJ-UHFFFAOYSA-N 487.474 5.066 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3Cc3ccc(OC)c(OC)c3)CC2=O)cc1 27792778 HPDARIFBFURCTL-OAQYLSRUSA-N 455.558 5.185 0 40 JKAB O=C(CCN1C(=O)c2ccccc2C1=O)N[C@@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1 27828416 ALGTUIWNZMJOLF-NDEPHWFRSA-N 474.560 5.440 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(Cl)c1 28208193 WDJAQHDVQQPUKB-UHFFFAOYSA-N 488.993 5.180 0 40 JKAB COc1cc(CNC(=O)c2cnn(-c3ccccc3)c2C2CC2)ccc1OCc1ccccc1 29014496 HOWRUVMDLZBAHU-UHFFFAOYSA-N 453.542 5.267 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 32093172 SUTFQUJUVUQIOR-HXUWFJFHSA-N 497.220 5.181 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 32115228 RXGSSEWNKCTBIZ-NTEUORMPSA-N 459.332 7.607 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)/C(=C/c2cc3ccccc3n2Cc2cccc(F)c2)N=C1S 32577637 AZLHWRGADVFJAG-GJQHCVRFSA-N 455.558 6.059 0 40 JKAB CCSCn1nnc(-c2ccc(OC)c(OC)c2)c1C(=O)Nc1cc(Cl)cc(Cl)c1 32611811 ATLYFAMOXNZBAO-UHFFFAOYSA-N 467.378 5.232 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccccc1Cl 32712194 JVMJOFOOQSGQQV-HSZRJFAPSA-N 490.390 6.590 0 40 JKAB COc1ccccc1NC(=O)c1cc(SCc2csc(NC(C)=O)n2)nc2ccccc12 32738689 WVUQCLSJLJPWAQ-UHFFFAOYSA-N 464.572 5.203 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCc3cccc(Cl)c3)nc2c1 33077630 DIPGLIXOTONANM-UHFFFAOYSA-N 492.044 6.088 0 40 JKAB COc1cccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)c1 33647261 OEVMLAFDXIXDSG-UHFFFAOYSA-N 464.930 5.249 0 40 JKAB CC1=C(C(=O)OC(C)(C)C)C(c2cccc(Br)c2)C(C(=O)OC(C)(C)C)=C(C)N1 33726191 HVAZDPNCAXYFEW-UHFFFAOYSA-N 464.400 5.367 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 34689515 GRMWRRPRUDMMQO-UHFFFAOYSA-N 466.603 5.464 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl 34737034 BSISFRDTFLRXJJ-INIZCTEOSA-N 493.412 5.359 0 40 JKAB CCc1cccc2c(/C=C3/C(=O)N(c4ccc(C)c(C)c4)C(=S)N3C)cn(Cc3ccc(F)cc3)c12 39556577 NJMLLVYKBAGUGT-YUMHPJSZSA-N 497.639 6.612 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1 39766693 IDFZVOKMRCIWDX-SDNWHVSQSA-N 460.946 5.763 0 40 JKAB CC(C)c1ccc(C(=O)Nc2sccc2C(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1 40149100 RDOSSFFZCKMQBA-LJQANCHMSA-N 450.560 5.036 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(F)cc2)cc1 44087029 WKFUHCRRWRMHAB-UHFFFAOYSA-N 467.953 6.071 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)cc(C)c3C)cc2)c1 44885303 FEKREYYKIUZCMS-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 57333489 IVSVJMMUKXPQJO-UHFFFAOYSA-N 464.308 6.387 0 40 JKAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1nnc(C3CCCCC3)s1)C(=O)OC2 62001374 DUQJRTGDSUNFIF-NTEUORMPSA-N 485.606 5.187 0 40 JKAB biogenic CC(C)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985745 LCFNBIBFMSWFJX-QHCPKHFHSA-N 470.978 5.058 0 40 JKAB CCOC(=O)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccccn2)cc1 67295055 VFSDPRAWFIURAG-VYIQYICTSA-N 492.329 5.252 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2cccc(SC)c2)cc1 71328098 YEDKAQNUCWMROX-UHFFFAOYSA-N 495.714 6.821 0 40 JKAB C[C@@H]1[C@H]2[C@]3(CC[C@H]1C)CC[C@]1(C)[C@@]2(C=C[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@]21C)OC3=O 71877908 UVBLDLGZDSGCSN-RNNIWHOPSA-N 454.695 6.540 0 40 JKAB biogenic,in-vitro CC(C)(C)OC(=O)N(c1ccc([C@H]2CCCCN2C(=O)OCc2ccccc2)cn1)C1CC1 72215353 XFOSIQRZJYYXJP-JOCHJYFZSA-N 451.567 5.849 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 72229925 XWCHEOGNJQPMPW-QHCPKHFHSA-N 471.862 6.953 0 40 JKAB O=c1c2c(ncn1Cc1ccccc1Cl)c1cc(F)ccc1n2Cc1cc(F)cc(F)c1 72328622 LLPNBBJFHSIDFV-UHFFFAOYSA-N 453.851 5.519 0 40 JKAB C[C@@H](NC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cc2ccccc2o1 95989745 SQMAXVRYDWFGSQ-HXUWFJFHSA-N 489.566 5.295 0 40 JKAB FC(F)(F)c1ccc(Cl)c(NC(=S)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c1 100212217 XBGBXONEELVYPX-IMAQQZIHSA-N 470.004 5.951 0 40 JKAB biogenic O=C(Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1Cl 101012333 VOLMXINDHHIAQC-OAQYLSRUSA-N 462.340 5.893 0 40 JKAB Fc1ccc(Br)cc1[C@@H]1C=C(c2ccc(Br)cc2)Nc2nc3ccccc3n21 101070051 MUQKVJMLXYIMLU-NRFANRHFSA-N 499.181 6.756 0 40 JKAB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 101099373 HRXCMALIDFAQLU-ZNZIZOMTSA-N 490.531 5.064 0 40 JKAB CC1=NN(c2ccc(F)cc2)C(=O)[C@@H]1[C@@H](c1ccccc1)c1c(C)nn(-c2ccc(F)cc2)c1O 101622811 HKVIDXJVCNBHQS-UKILVPOCSA-N 472.495 5.335 0 40 JKAB C[C@@H]1[C@@H](n2c(SCC(=O)Nc3ccnn3C3CCCC3)nc3ccccc3c2=O)CCC[C@H]1C 103346775 JUGWHVVGIZCQHD-FGSXEWAUSA-N 479.650 5.436 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1Cl 111495638 ZWZIAASTRTUDOT-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118923234 QEFHCQUPFDFRLN-XRWQUZPPSA-N 465.788 7.026 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 222725291 ZJHZESHTLYRXAR-RUZDIDTESA-N 499.438 5.375 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 222738816 UNIHBFAWOPOZBK-IBGZPJMESA-N 471.812 5.358 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 223174929 MXAVKLKFFMRHOY-AREMUKBSSA-N 478.633 5.144 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223318319 HUPZZVPCHDZGNC-INIZCTEOSA-N 485.839 5.668 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(C)cc1 223318414 QZHJFTHJXUZNEX-RUZDIDTESA-N 481.061 5.517 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2ccc(C(C)C)cc2)cc1 223320556 WHIMVCKMFALWMZ-BWAHOGKJSA-N 462.615 5.400 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)cc1C(C)C 223320859 JSJSLNLOVQGDCL-OAQYLSRUSA-N 474.667 5.167 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 223370380 GRLPQSFBANWOGO-INIZCTEOSA-N 469.840 5.913 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1 223396496 YOTGQXDQFMARCD-FTJBHMTQSA-N 454.599 5.444 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1C(=O)N1CCC(C)CC1 223458477 GJFVWJFQQGQGRQ-HXUWFJFHSA-N 474.692 5.245 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 223531847 BWWNZNLSTIDIQM-OAQYLSRUSA-N 499.479 6.088 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223744265 YHCZZSAZKFMDFE-NLFFAJNJSA-N 497.010 5.413 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223889047 URBLDRUPCLSSAO-JWQCQUIFSA-N 492.023 5.908 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(SC)cc1 223908381 FXGVGDOBNTUUJW-HXUWFJFHSA-N 492.707 5.335 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223925809 AFXSSTVIUSNJSD-LJQANCHMSA-N 491.459 5.937 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c(C)n1C(C)C 223929761 QXIBWOCOPGCCIZ-IZZNHLLZSA-N 475.662 5.095 0 40 JKAB Cc1cc(Br)cnc1NC(=S)NCC1(c2ccc(Cl)cc2)CCCCC1 223996866 FLGSSMOHULYASO-UHFFFAOYSA-N 452.849 5.994 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(C)c(C)c1 224261595 DRCAXJMJZVXXBD-UIOOFZCWSA-N 454.599 5.675 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccc(C)c(C)c1 224291576 YJTQUUGDIMFUTO-UHFFFAOYSA-N 453.538 6.936 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224396579 QEILNAARCNLEAB-HSZRJFAPSA-N 475.004 5.341 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 224545932 VGQDYUDDFNNETI-MHZLTWQESA-N 458.602 5.161 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccccc1C(C)C 224569513 QSABATWIIZRSED-UHFFFAOYSA-N 476.592 5.889 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224663450 STVITJKDBOHJFS-LJQANCHMSA-N 471.041 5.492 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1CSc1ccc(C)cc1 224668778 CIFLLGUIOUSIET-JXMROGBWSA-N 486.681 6.157 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224794200 UELBSIKHALAFRF-MUUNZHRXSA-N 456.630 5.319 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1 224866229 IPYIFXFRARGDIV-BJKOFHAPSA-N 494.041 6.670 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878151 NAHAAJIQHAOYEZ-RPWUZVMVSA-N 476.989 5.417 0 40 JKAB COc1cccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224954573 KIPUROCUZWHAIV-QGZVFWFLSA-N 477.432 5.411 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)[nH]1 225145270 PEQPPOMJSQHTHK-RTWAWAEBSA-N 453.999 5.143 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225553151 AYYSKDFHHDVDDC-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 225636001 SOHVRLRHAZQNFN-HHHXNRCGSA-N 490.669 5.344 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 225695009 DRVYVNMCCFIBDB-VFNWGFHPSA-N 469.840 5.911 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 225721152 WOOJGLBQBOCOKO-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB CCOc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)Cc3ccccc3C2)c2ccccc12 225945550 PEOJXWWFZPDRTG-UHFFFAOYSA-N 451.522 5.643 0 40 JKAB Cc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2c2cc(O)nc(NCc3ccccc3Cl)n2)o1 247883158 CMSWLPNHBBEDRR-FGZHOGPDSA-N 474.992 5.732 0 40 JKAB COc1cccc(Cn2c(SCc3ccc(Cl)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)c1 252549443 RFJJQRGFZFDRMC-UHFFFAOYSA-N 488.012 6.394 0 40 JKAB Cc1cc(C)n(-c2cccc(C(=O)N3CCC[C@@H](c4cncc(Oc5ccccc5)n4)C3)c2)n1 257208738 BNKWPXMZZWJJOG-JOCHJYFZSA-N 453.546 5.091 0 40 JKAB O=C1C[C@H](c2ccc(Cl)cc2)[C@H]2[C@@H](NCc3cccnc3)CCC[C@H]2N1CCc1ccccc1 257209350 BQBGJQCCXKRTDN-LEZVCQOQSA-N 474.048 5.621 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@H]2O[C@H]3c4cc(O)ccc4O[C@](C)(CCc4ccccc4)[C@@H]3C[C@@H]2C1 257223389 DXDMDMOCMSVFCJ-NDKKUJTHSA-N 479.617 5.879 0 40 JKAB COc1cccc(C(=O)O)c1OCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)c1ccccc1 257236094 HASQWRVPVXRWFK-QGZVFWFLSA-N 453.922 5.216 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@H](Cc2ccc3cnccc3c2)C1 257304111 SKDCJFIIEOJUQT-HSZRJFAPSA-N 470.544 5.284 0 40 JKAB COc1cc(C(=O)N(CC(=O)O)Cc2cccc(F)c2)cc2c1O[C@](C)(Cc1ccc(Cl)cc1)C2 257322324 WFMQUXSLODFIPY-HHHXNRCGSA-N 497.950 5.151 0 40 JKAB CC(=O)N(c1ccccc1)[C@H]1COC2(CCN(C(=O)c3ccccc3-c3ccccc3)CC2)C1 257330810 XQEBLMAFCJQTIY-RUZDIDTESA-N 454.570 5.170 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccccc2)cc1 260939184 QPCYBCDRMXADDW-JOCHJYFZSA-N 480.630 5.083 0 40 JKAB Cc1ccccc1NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Cl)ccc21 408577920 JJZJKQOCPBBLBR-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB Cc1cccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)c1 408580914 RVMQWGLIIOZJFQ-SFHVURJKSA-N 496.394 5.223 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(C=O)cc2OCC)sc2c1CC[C@H](C(C)(C)C)C2 408599700 JHYXMJUEMXRAEJ-KRWDZBQOSA-N 487.618 5.305 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)O)n[nH]1 408632501 QOENSCDGDBBXLT-WQRHYEAKSA-N 464.374 5.861 0 40 JKAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O 408643771 RUUYAQVVMAINOG-LBPRGKRZSA-N 456.167 5.364 0 40 JKAB COc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1 408644122 DQVRRWUXOATQSG-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)c3ccccc3C2=O)cc1 408650653 MOQUSYHXTZMVCX-HNNXBMFYSA-N 481.335 5.227 0 40 JKAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1 408669707 YKMQQLYHLYLOAF-DMJCMNNJSA-N 497.588 5.117 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)c3cc(C)ccc3n2)cc1 408676537 DGBAEXKHBGBMGV-UHFFFAOYSA-N 465.553 5.243 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2cccc(Cl)c2)cc1 408696763 FBDTVKPEJDFNEX-UHFFFAOYSA-N 454.917 6.002 0 40 JKAB O=C1OC(c2sc3cc(Br)ccc3c2Cl)=N/C1=C/c1ccc2c(c1)OCO2 408849145 YYFSNVRJWYPWHQ-LFYBBSHMSA-N 462.708 5.390 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 408971362 IWRZHEHKGGTXNR-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1ccccc1NC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409062653 YJHUJMKSBWWXJE-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1CC(C)C 409108086 VJQSKVAHTGHECM-UHFFFAOYSA-N 474.428 5.106 0 40 JKAB CC1(C)OC(=O)C([C@@H](c2ccc(OCc3ccccc3F)cc2)c2c[nH]c3ccccc23)C(=O)O1 409109957 OOFYVHVJKSZYSN-DEOSSOPVSA-N 473.500 5.470 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409111541 AWKQAHSKALCPON-UHFFFAOYSA-N 475.630 8.453 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc21)N1CCCCCC1 409127938 DGXAAWWAENSLQY-IWIPYMOSSA-N 491.588 5.420 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1CC1CCCCC1 409132218 LTUJVDPIVSLTOQ-YZSQISJMSA-N 457.595 7.035 0 40 JKAB CC[C@@H](C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc21 409243886 YOIMBOFRPUKGGG-VRCTWVPOSA-N 467.978 5.941 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1 409365530 XZZMPSRYGOAFHO-UHFFFAOYSA-N 461.374 6.057 0 40 JKAB Cc1cc2nc3s/c(=C\c4ccc(OCc5ccccc5)c(Br)c4)c(=O)n3c2cc1C 409390576 FXQKHXGMIFOCNS-QRVIBDJDSA-N 491.410 5.415 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccccc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643560814 ARNBMOPFZSSKEZ-HHHXNRCGSA-N 484.640 5.855 0 40 JKAB COc1ccc(C(C)C)cc1CN1CCCCCOc2ccc(C)cc2Cc2cccc(c2)C1 643580385 WPHHSAJIBYOAOM-UHFFFAOYSA-N 457.658 7.283 0 40 JKAB CCN1CCCCCCN(C(=O)CC[C@H]2CCCO2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582902 NUWJOQDFYPGHGP-BJKOFHAPSA-N 472.670 5.304 0 40 JKAB O=C(OCc1ccccc1)N1CCNC[C@H](Cc2cccc(Nc3ncc(-c4ccccc4)s3)n2)C1 2037845781 KZZJYCPIKHPPAG-QFIPXVFZSA-N 499.640 5.349 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 871230 QNKBISVONXRLIW-UHFFFAOYSA-N 492.475 5.375 0 40 JKAB COc1ccc(NC(=S)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C2CCCCC2)cc1 883139 IMIMOFPXUGQYLC-UHFFFAOYSA-N 451.592 5.077 0 40 JKAB COc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 884677 KBEMWHWEWJYYLW-UHFFFAOYSA-N 463.628 5.614 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)[C@H]2COc3ccccc3O2)o1 931117 TTXMBTBHLDCUEK-RPBOFIJWSA-N 494.613 5.008 0 40 JKAB CC(C)OC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CC[C@@H](C)C2 1082895 LXNJUMBYEUVMGV-GFCCVEGCSA-N 472.426 5.001 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)Nc3ccccc3Cl)cc2c1 1327384 LUZYOZDUESXOAV-UHFFFAOYSA-N 475.976 5.775 0 40 JKAB Cc1cc2cc(CN(Cc3cccs3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1C 1371168 VJJSLSTVGYHVKS-UHFFFAOYSA-N 451.979 6.094 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(F)cc2)N(c2ccc(Br)cc2)C3=O)cc1 1404609 NUMFCNLTUPWLOA-XMMPIXPASA-N 492.348 6.127 0 40 JKAB O=C(CC(=O)N1N=C(n2ccc3ccccc32)C[C@H]1c1ccccc1)Nc1ccccc1Cl 1624683 XHACQZOAVNSCDG-QHCPKHFHSA-N 456.933 5.459 0 40 JKAB CCCCCCOc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc2c1 1770897 UZOKPIUNNJZDPZ-UHFFFAOYSA-N 482.498 8.230 0 40 JKAB CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1Nc1ccc(OCc2ccccc2Cl)cc1 1772979 HVQGBQLIVKMQOO-UHFFFAOYSA-N 481.379 7.349 0 40 JKAB c1nc(NCCCCCCNc2ncnc3sc4c(c23)CCCC4)c2c3c(sc2n1)CCCC3 1793928 VOOCZYNEJDJVLM-UHFFFAOYSA-N 492.718 6.538 0 40 JKAB CCCCCCc1cc2c3c(c(=O)oc2cc1OCc1cc(C(=O)OC)oc1C)CCCC3 1902714 SDPWDJJSUDFDOL-UHFFFAOYSA-N 452.547 6.062 0 40 JKAB Cc1nc2ccccc2n1-c1nc(N2CCCCCC2)nc(N(c2ccccc2)c2ccccc2)n1 2070720 JCWJTQCBNQRJAW-UHFFFAOYSA-N 475.600 6.369 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ncnc4sc(-c5ccccc5)cc34)cc2)cc1OC 2087891 XBUWVEHMEDZTDA-UHFFFAOYSA-N 483.549 6.420 0 40 JKAB Cc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1N1C(=O)c2c(C)nc3ccccc3c2C1=O 2220825 YMNLKAKTFJMEOJ-UHFFFAOYSA-N 498.922 5.345 0 40 JKAB CC(C)CCOc1ccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCCC2)cc1 2247028 UYIISUJTWCJDDR-UHFFFAOYSA-N 452.602 6.641 0 40 JKAB CSc1nc2n(n1)[C@H](c1cccs1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccc(C)cc1 2256233 JDSCHKTVGJTMOA-YADHBBJMSA-N 479.030 6.583 0 40 JKAB CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3ccc(C(C)(C)C)cc3)cc2oc1=O 2372053 IUFNFTFQHAENIN-UHFFFAOYSA-N 456.966 6.127 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cn1 2419972 OUCWQDFAXMFZNO-IBGZPJMESA-N 457.700 5.898 0 40 JKAB CCc1cccc(-n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)c1 2420538 IRVUMFSKIKORTI-UHFFFAOYSA-N 456.571 5.168 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccc(Cl)cc1 2444036 XGVDYEWDUTUXHU-UHFFFAOYSA-N 479.005 5.928 0 40 JKAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 2651987 VCQAVEBHKXHPIF-UHFFFAOYSA-N 486.764 5.157 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)Sc1ccc2c(c1)OCCO2 2664257 ZERGGYFZHRJJPJ-HNNXBMFYSA-N 469.584 5.482 0 40 JKAB Cc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)C[C@@H]2C)cc1 2713997 NZMNBEJMZDCQGQ-QFIPXVFZSA-N 477.587 6.250 0 40 JKAB CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1N1CCN(c2ccc(Cl)cc2)CC1 3105411 LRNBDTCGIFOIAB-UHFFFAOYSA-N 463.887 5.410 0 40 JKAB CCCCCCOc1cccc(NP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)c1 3123419 CZRDFJSXYKWGQW-UHFFFAOYSA-N 453.519 7.941 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 3128125 QDPIDQLHUMOJRK-UHFFFAOYSA-N 452.306 5.892 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 3263410 JJKICVMVFGLLKG-UHFFFAOYSA-N 485.350 5.766 0 40 JKAB COc1ccccc1-n1c(SCc2csc(Nc3ccc(C)cc3)n2)nnc1-c1cccs1 3292914 NGPZQAKNIWUACV-UHFFFAOYSA-N 491.667 6.805 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)COC(=O)c3ccc4ccccc4n3)sc3c2CCCC3)cc1 3346196 CAFCQMQTNKEGQU-UHFFFAOYSA-N 484.577 5.510 0 40 JKAB O=C(CSc1nc(-c2cccs2)n[nH]1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3349335 FDWQQONYFKBQMG-UHFFFAOYSA-N 454.964 5.148 0 40 JKAB COc1ccc(OC)c(C(=O)COC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)c1 3350486 ZOGRRSZPBQZIHH-UHFFFAOYSA-N 455.315 5.274 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1 3446578 KFPKXYHHZQQTFF-UHFFFAOYSA-N 463.603 5.335 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc(C(C)(C)C)cc3)n2-c2ccccc2F)cc1 3449896 BCOSSGRNSFIPCZ-SFHVURJKSA-N 489.616 6.743 0 40 JKAB CC[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 8444611 NFICASCWFLKFEJ-QBIMZIAESA-N 475.342 6.255 0 40 JKAB Cc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)sc2n1 8450706 ZAGLHKLFYIJHAK-FQEVSTJZSA-N 460.990 6.140 0 40 JKAB Cc1cc2oc(C(=O)Nc3c(C(=O)Nc4ccccc4)oc4ccccc34)cc(=O)c2cc1C 8612226 KBGHRRKOJGJPCX-UHFFFAOYSA-N 452.466 5.661 0 40 JKAB COc1ccc2nc(NC(=O)c3nc(SCc4ccccc4F)ncc3Cl)sc2c1 8613778 BMEDLDDEHKOAMZ-UHFFFAOYSA-N 460.943 5.432 0 40 JKAB COc1cc(C)c(NC(=O)c2oc3ccccc3c2CSc2nc(C)cs2)cc1OC 8719150 ULPAJIRGLCCFOQ-UHFFFAOYSA-N 454.573 6.068 0 40 JKAB COC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)CSc1cccc(C)c1 8782061 SYNLYZSBBZBRSE-UHFFFAOYSA-N 486.640 5.305 0 40 JKAB CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)c1 8810603 CXCOSQHXRMSRQD-UHFFFAOYSA-N 496.347 5.144 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cccc2ccccc12 8832614 LWRKEEJXCCMPMY-UHFFFAOYSA-N 459.933 5.301 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)COc2c(C)cc(C)cc2C)cc1OCCC 8868468 SKTZEIKQAYFZEY-UHFFFAOYSA-N 453.539 5.257 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OC(=O)c1cccs1 8923411 ACPAXFXCAQQBHA-QFIPXVFZSA-N 497.642 5.623 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)c(O)c2)cc1 9064871 XNYGRLJPMIGRBX-UHFFFAOYSA-N 461.543 5.343 0 40 JKAB Cc1cc(C)n2c([C@@H](CC(C)C)NC(=O)c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)nnc2n1 9218098 FKYNSDVQABMSLX-HSZRJFAPSA-N 495.583 5.340 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 9237969 MRZRUISVNYGDAP-SFTDATJTSA-N 495.967 5.144 0 40 JKAB CCc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238121 RUQAQYPLCUJWBY-VXKWHMMOSA-N 476.005 5.559 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1 9299712 KAWKMZHMLOUSLH-UHFFFAOYSA-N 475.998 5.366 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2-c2ccccc2)cc1 9307821 ZCSXOZKNNJAHNJ-UHFFFAOYSA-N 458.587 5.626 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 9355982 HNDVFXMNEMMRSS-NRFANRHFSA-N 480.895 5.978 0 40 JKAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccc(Cl)cc1 9382856 LNHRLEFGXSVFIJ-UHFFFAOYSA-N 479.030 5.946 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)c1ccc3ccccc3c1)CC2 9391268 PLXCJJJPZBNHTA-AREMUKBSSA-N 471.528 5.815 0 40 JKAB CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)c(C(=O)OCC)c1C 9444091 KLCWFIZGABZOOI-GFCCVEGCSA-N 455.985 5.183 0 40 JKAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2SCc2ccccc2)C1=O 9459988 VZWPTZFZFSEFOP-LJAQVGFWSA-N 495.604 5.538 0 40 JKAB COCCCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1Cl 9494369 HMYCOCKFCQJTNK-AWEZNQCLSA-N 465.406 5.408 0 40 JKAB Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccc(F)cc2)on1 9597802 ZONRCNWEUVPXAH-UHFFFAOYSA-N 459.308 5.901 0 40 JKAB C[C@H](C(=O)c1ccccc1)[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21 9614465 DZUOPVNLBQYDKT-OYLFLEFRSA-N 484.777 5.356 0 40 JKAB CN(C)c1ccc([C@H](CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1 9670926 RJFXJJZYNSCYJT-SFHVURJKSA-N 452.352 5.151 0 40 JKAB O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc(-c2cc(Cl)sc2Cl)cs1 10218284 KNJUICOFWRHRLC-UHFFFAOYSA-N 461.417 5.371 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1 10358876 XVLXSSMJNPQQEL-UHFFFAOYSA-N 480.630 5.673 0 40 JKAB CC(=O)N(c1nc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cs1)c1ccc(F)cc1F 10950985 QHWBOMAUWKXRFU-HSZRJFAPSA-N 494.498 6.016 0 40 JKAB CN(C)C(=O)Oc1cc(OCc2ccc(F)cc2Cl)c2c(=O)cc(-c3ccccc3)oc2c1 11865246 IRSFMWZJZQEDQY-UHFFFAOYSA-N 467.880 5.892 0 40 JKAB biogenic Cc1cccc(C)c1N1C(=O)c2ccccc2N[C@H]1c1ccc(-c2cccc(C(F)(F)F)c2)o1 12462927 LXBNWKAICGLEEE-RUZDIDTESA-N 462.471 7.353 0 40 JKAB CCN(CC)c1ccc(/C=C2\CCC(/C=N/N=C/c3ccccc3Cl)=C2N2CCOCC2)cc1 12524445 HNVFFWJDFRPCOV-BOVWZKKMSA-N 477.052 6.055 0 40 JKAB CC(C)(C)CC(=O)Nc1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)s1 12643491 FYWBRNNRXUTCQV-UHFFFAOYSA-N 452.690 5.499 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCc1ccc(O)cc1 12659453 UUTGYABDLJLHEO-FAYKSAANSA-N 457.655 5.484 0 40 JKAB biogenic CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12 12959263 TXVNNFDXQZFMBQ-UZIKMYSZSA-N 464.993 5.915 0 40 JKAB CCOc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccc(OC)c2OC)cc1 13026020 IVPOFYXNPMPLQQ-VWLOTQADSA-N 492.572 5.142 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccccc3F)n(-c3ccc(C)cc3)c2=S)cc1OC 13072194 SSKBFAXOGVETSN-UHFFFAOYSA-N 478.593 5.625 0 40 JKAB Cc1cc2oc(=O)cc(CSc3nc4scc(-c5ccc(F)cc5)c4c(=O)n3C)c2cc1C 13095505 FTDWCPSXTTZTPJ-UHFFFAOYSA-N 478.570 5.817 0 40 JKAB C[C@@H](Sc1nnc(SCc2cccc3ccccc23)s1)C(=O)c1ccc2c(c1)CCC2 13097477 QTWFOKRRIDKWQQ-MRXNPFEDSA-N 462.665 6.836 0 40 JKAB COc1cc(CCC(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1OC 13100579 AAMOHYSSUOCFFF-MHZLTWQESA-N 473.525 5.294 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3nc4ccc(C)cc4s3)c2)c1 13134004 MWECEMMQUITRDN-UHFFFAOYSA-N 451.573 5.275 0 40 JKAB CCN(C(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccccc1 13138087 CYELOILZEKYKLB-QGZVFWFLSA-N 463.990 5.573 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc12 13499176 IYGVKILKYXDLRR-AREMUKBSSA-N 488.636 5.629 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1 13499252 AXZLIOMLHYABIS-SANMLTNESA-N 476.669 5.868 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500647 CLXUASKZFVIKKL-SANMLTNESA-N 476.669 5.860 0 40 JKAB COc1ccccc1CN(C(=O)c1ccccn1)[C@H](C(=O)NC1CCCCC1)c1ccccc1C 13502160 VGRXCIDVUMIGPP-MHZLTWQESA-N 471.601 5.231 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cccc(SC)c2)cc1Cl 13609619 NRGPDXZWOLQMTL-UHFFFAOYSA-N 450.947 5.812 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccc(F)c(Cl)c2)cc2ccccc2c1Br 14270016 PUOILGRLSRZKLT-UHFFFAOYSA-N 467.747 5.530 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 14270489 QKKKEIZYERVELW-UHFFFAOYSA-N 459.640 6.696 0 40 JKAB COc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)Nc2ccc(Cl)cc2)cc1OC 14608047 YRZRSPDCSFWSNN-QHCPKHFHSA-N 462.937 6.099 0 40 JKAB O=C(c1cccnc1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc(Cl)cc12 16011433 MZVZHDUUHPBUDG-APDHKMKFSA-N 496.419 5.207 0 40 JKAB Cn1ccnc1[C@@H](NC(=O)c1cc(Br)c(Br)s1)c1ccc(Cl)cc1 16262162 YPWVJUKIZDPZIA-ZDUSSCGKSA-N 489.620 5.179 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccc(C)cc4)ccc3o2)cc1 16691947 KASVRCSSKLHFMH-UHFFFAOYSA-N 461.543 5.094 0 40 JKAB CC(C)(C)c1cc(-c2cs/c(=N\c3ccccc3)n2-c2ccccc2)cc(C(C)(C)C)c1O 16711476 MMFUWUUEZQSXQX-IKPAITLHSA-N 456.655 7.739 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(OC)cc2)oc1NCc1ccccc1Cl 16750236 ZGXHXVWDLYKMEI-UHFFFAOYSA-N 450.859 5.507 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1F 16788861 WKQLLEJWSWEPAU-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2OCc2ccc(C)cc2)n2ncnc2N1 17086296 VUEVCUMMANPPTO-SANMLTNESA-N 465.557 5.402 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1NC1CCCCC1)c1cc(Cl)ccc1Cl 17251245 RWLIASBWSTUYQX-UHFFFAOYSA-N 451.379 5.482 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)n2)cc1C 18032251 JIMMVHGUIJJGNN-CALCHBBNSA-N 499.658 5.046 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 20034674 JRGZMGNPRNPQJQ-RTWAWAEBSA-N 466.603 5.128 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 20460006 XTQBPYZUVWHIDK-GOSISDBHSA-N 456.995 5.557 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20488190 OUGYDEYHBIPVOH-HSZRJFAPSA-N 471.022 5.420 0 40 JKAB O=C(CSc1nnc(CSCc2ccccc2Cl)n1-c1ccccc1)c1ccc(F)cc1 20512738 GYVYWZCRNZHHOG-UHFFFAOYSA-N 484.021 6.468 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl 20561978 KTMDCETZGRUSIL-KRWDZBQOSA-N 498.073 5.389 0 40 JKAB Cc1ccc(-c2nc(-c3cc(C)n(NC(=O)c4nn(C)c(=O)c5ccccc45)c3C)cs2)c(C)c1 20673283 HOCQMMDIJKHPTN-UHFFFAOYSA-N 483.597 5.143 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 21123840 XVEWZNDGRANGAV-GONBZBRSSA-N 471.988 5.354 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 22274271 CROPXAFNHHGHQR-UHFFFAOYSA-N 492.984 5.966 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2cc(Cl)ccc2C)cc1 22277643 HZEHJMNQJPVSPZ-UHFFFAOYSA-N 479.001 5.944 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1-c1nc2ccccc2s1 22572843 VIHWLIYNTIWTPO-UHFFFAOYSA-N 463.773 6.941 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)C2(c3ccccc3)CCCC2)cs1 22616559 PJIDVLPTKSMPAK-UHFFFAOYSA-N 450.560 5.392 0 40 JKAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1 22708008 YWDXQTBXBNMYOC-UHFFFAOYSA-N 472.364 5.184 0 40 JKAB CCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(Cc2ccccc2)C3)cc1 23153738 JBUBNMQFYFEOIG-UHFFFAOYSA-N 478.614 5.524 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1Cc1cccnc1 26842450 QXNIOCNXIGMQGW-FQEVSTJZSA-N 481.733 5.349 0 40 JKAB COc1ccc([C@H](CNC(=O)c2oc3ccc(Cl)cc3c2C)c2c[nH]c3ccccc23)cc1 27793663 SWGPSVWMCLXMLD-QFIPXVFZSA-N 458.945 6.446 0 40 JKAB Clc1ccc(-c2cn3nc(COc4ccc(Br)cc4)n4c3c2CCCC4)cc1 28047827 TVTFVEAETGREBJ-UHFFFAOYSA-N 456.771 6.134 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc(-c2ccc(Cl)cc2)o1 32115125 XKMGGNRESACDTP-UHFFFAOYSA-N 485.273 7.592 0 40 JKAB Cc1oc2cc(OCC(=O)Nc3ccccc3OC(F)F)ccc2c(=O)c1Oc1ccc(F)cc1 32688996 BLURDBCAVHSJSO-UHFFFAOYSA-N 485.414 5.652 0 40 JKAB Cc1ccc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(C(C)C)cc3)cc(=O)n2c1 33026193 HZHHFQHUUAQYNS-UHFFFAOYSA-N 479.627 5.219 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(NC(=O)c4ccccc4)c3)o2)cc1C 33534548 PWJBMBKZRDIUMP-UHFFFAOYSA-N 469.566 5.943 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)C2=O)o1 34735928 WYMJLMKFTHKZSQ-ZVHZXABRSA-N 486.549 5.614 0 40 JKAB O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1sc2cc(Cl)ccc2c1Cl 34857321 HAJVXSLIOJAHSO-UHFFFAOYSA-N 473.768 7.922 0 40 JKAB Cc1nc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)nc(C)c1C 35107254 YXCRNTGLSAQEFL-ZNDLXUIVSA-N 494.711 6.440 0 40 JKAB COc1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1Br 35271084 UKRASKWDCXJOEC-UHFFFAOYSA-N 485.721 5.164 0 40 JKAB O=C1N/C(=N/c2ccc(Cl)cc2Cl)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 35646249 PFGQEJXMDYXPAH-NVMNQCDNSA-N 484.191 7.452 0 40 JKAB COc1cc(C(=O)Nc2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)cc(OC)c1OC 35671801 FYETVDFCYIUORO-UHFFFAOYSA-N 489.553 5.341 0 40 JKAB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)cc2Cl)n2c(nc3ccccc32)N1 44859725 FDXLJUZHXRQBLN-JOCHJYFZSA-N 456.373 6.508 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)cc1 57428427 NGCWYZADNHQPFJ-UHFFFAOYSA-N 465.600 5.194 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccco3)cc2c1 57530881 CFSRTWPLSBNNFA-SANMLTNESA-N 496.615 5.271 0 40 JKAB Cc1ccc(NC(=O)Nc2cnn(-c3ccccc3)c2)cc1NC(=O)Nc1cnn(-c2ccccc2)c1 62590102 GJGUNZYJDWLDBF-UHFFFAOYSA-N 492.543 5.654 0 40 JKAB O=C(CSc1ncnc2nc(N3CCCCC3)sc12)Nc1ccc(Cl)cc1C(F)(F)F 64944014 UTSSGDVTYHMCQK-UHFFFAOYSA-N 487.960 5.480 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3Cl)nc3ccsc3c2=O)cc1C 67216411 GQERKIZLEYPFDN-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)ccc2C)cc1Cl 67216942 CLLPHSJVXGVZRO-UHFFFAOYSA-N 486.018 5.457 0 40 JKAB Cc1ccc(Cn2cnc3sc(-c4nc(-c5ccc(Cl)cc5)no4)c(C)c3c2=O)cc1C 67260329 LJKPZYFDICWXSV-UHFFFAOYSA-N 462.962 5.802 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)Nc1ccc(C(F)(F)F)cc1 67689925 JXBCMCBWXBADMA-UHFFFAOYSA-N 493.507 5.395 0 40 JKAB COc1ccccc1[C@@H]1CC(c2c(C)nc3ccccc3c2-c2ccc(Cl)cc2)=NN1C(C)=O 95946190 APYOHVGAAWMYOZ-VWLOTQADSA-N 469.972 6.570 0 40 JKAB Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](CN2CCCC2)C1 100015653 LSFLAQVDISHMNB-DKXQDJALSA-N 453.590 5.306 0 40 JKAB COc1ccc(OC)c(CN2[C@H]3CC[C@H]2CC(NC(=O)c2ccc(-c4ccccc4)cc2)C3)c1 101256278 AOHMEQGWMLGRSW-UIOOFZCWSA-N 456.586 5.296 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)CCC3)no1 104698457 QMNBCMWNASKFBH-CYVLTUHYSA-N 453.498 5.204 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1O 106721397 JMPRWEYUBSPREB-PXNMLYILSA-N 458.750 5.988 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1OC 106937297 FUGFVHQNXFUYEK-WZONZLPQSA-N 485.403 6.160 0 40 JKAB CC(C)(OC(=O)[C@@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1 213348650 UFFILNXPAXHSBT-RUZDIDTESA-N 487.552 5.237 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 222627452 KEGQVAIUGQJMCX-AREMUKBSSA-N 497.010 5.270 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1Cl 222732810 MPJRXMLMVYYDSI-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 222788679 XFNKYBSKSNAPQH-SANMLTNESA-N 497.010 5.270 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)NCc2cccc3ccccc23)cc1)S(C)(=O)=O 222845744 XTPUZAKFUROCCJ-UHFFFAOYSA-N 458.583 5.044 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc2ccccc12 223239410 OPLDQCKIBXJWBB-RBUKOAKNSA-N 497.433 5.313 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 223539409 HXTKSXPVWKZLHJ-HXUWFJFHSA-N 469.840 5.911 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223881859 CQXVTORVYIXVKP-RPWUZVMVSA-N 471.538 5.011 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223909613 NCIVRLVIGQGBTA-FQLXRVMXSA-N 489.648 6.269 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1S(=O)(=O)Nc1cccc(C)c1C 223947200 QWZVCLFUVULZLV-UHFFFAOYSA-N 470.594 5.917 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(C3CCCC3)c2)N1c1ccc(N2CCOCC2)cc1 223954198 ZECDGJSOXWUYOZ-IZZNHLLZSA-N 473.646 5.012 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 224054204 BRHCTKFLZVGWRA-INIZCTEOSA-N 451.007 5.044 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 224151912 CWYVHWRJNAYVFV-MUUNZHRXSA-N 488.697 5.703 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)c(C)n(-c2cccc(Cl)c2)c1C 224155231 RHLYSOHOHUPCPO-IZZNHLLZSA-N 473.045 6.628 0 40 JKAB Fc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c(Br)c1 224183913 ZECHLBNNVWPUMJ-DHIUTWEWSA-N 494.389 6.420 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)o1 224255512 DOFPFQDCSFAFPI-DQEYMECFSA-N 469.566 5.614 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 224319573 HPOFXWRGXFMNPX-HHHXNRCGSA-N 492.660 5.615 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 224367518 GCMBYXGQJLLSMV-VWLOTQADSA-N 482.983 5.024 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Br)cc2)cc1 224408256 WOZJDWNVGPCUNO-DHIUTWEWSA-N 493.405 5.951 0 40 JKAB CCCCOCc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1OC 224441001 RCKVHEVMZOSYLY-UHFFFAOYSA-N 472.629 5.559 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2CC)cc1COc1ccc(-c2ccccc2)cc1 224553497 MASBWACEKMPINF-UHFFFAOYSA-N 451.566 7.146 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224628040 OJJFIDBBWAJHCX-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 224820561 QXGKBWJGRQKYFV-SFHVURJKSA-N 477.045 5.579 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1C 224873204 WNFPSMWNLLXVJH-SANMLTNESA-N 493.047 5.500 0 40 JKAB C[C@@H](CNC(=O)CCCN(c1ccccc1Sc1ccccc1)S(C)(=O)=O)c1ccccc1 224875990 YEPDXICDDHONOW-NRFANRHFSA-N 482.671 5.304 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878596 NAZPZOAVBDDTLT-DQEYMECFSA-N 491.016 5.807 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n(-c2ccccc2)c1C 225059874 ZUQTYQIXPMRMES-FQLXRVMXSA-N 495.696 6.272 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 225100293 JTVBWGYZJOLJFJ-RUZDIDTESA-N 487.109 6.138 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225105960 AOBOQPADMJUNQP-LJAQVGFWSA-N 484.640 5.327 0 40 JKAB S=C(NCCCNc1ccnc2cc(Cl)ccc12)Nc1ccc(Oc2ccccc2)nn1 225221683 UJHYDKRNMSETAC-UHFFFAOYSA-N 464.982 5.259 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 225248647 GPOQJZIYUGGNPD-HOTGVXAUSA-N 453.435 5.418 0 40 JKAB O=C(c1cccc(C(F)(F)F)c1)N1CCS/C1=C/c1csc(Nc2ccc(F)cc2)n1 225253621 NOEAGNHCHAPFSY-WOJGMQOQSA-N 465.497 6.232 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1 225331580 YRBCYGQOIZULHT-LJAQVGFWSA-N 470.657 5.792 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1 225365519 TZUZNWWQBCSEJV-FQLXRVMXSA-N 494.664 6.679 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 225372540 LADLTYGQPWHARI-MHZLTWQESA-N 478.677 5.662 0 40 JKAB COc1cc2c(cc1S(=O)(=O)NCCSCc1ccc(Cl)cc1Cl)CCCC2 225561094 LAYWZNZDYDSAEP-UHFFFAOYSA-N 460.448 5.093 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 225576275 RROBXSIUSCUCFJ-RRPNLBNLSA-N 499.615 5.321 0 40 JKAB Cc1cc(C)nc(Nc2ccc(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)cc2)n1 225913295 CAAWLXPTAUNDRJ-UHFFFAOYSA-N 460.969 5.271 0 40 JKAB Clc1ccc([C@@H]2Oc3ccc4ccccc4c3[C@H](c3ccc(Cl)cc3)N2c2ccccc2)cc1 226760590 GLANMSCMWJLCLB-KYJUHHDHSA-N 482.410 8.834 0 40 JKAB C[C@@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)ccc2O1 257225885 FIFTXZSZETZOAH-MUUNZHRXSA-N 495.978 5.114 0 40 JKAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2Cc2cccc(OCc3cccnc3)c2)cc1 257283535 OYTFBHOMGMLZLI-YCVJPRETSA-N 471.601 5.044 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@@H]3c3cccc(Cc4cccc(F)c4)n3)CCOCC2)c1 257335930 YMLWBOIVWKJDDT-HHHXNRCGSA-N 458.577 5.532 0 40 JKAB CCOc1cc(COc2ccc(Br)cc2C(=O)O)ccc1OCc1ccccc1 408540563 UAHSBOQNPPDTLP-UHFFFAOYSA-N 457.320 5.704 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(=O)(=O)c2ccccc2)c(C)c1 408613417 WYRDYKCHCGGECF-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)sc2c1CCC2 408617927 HWCWPAXUWZIPLZ-UHFFFAOYSA-N 498.626 5.002 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc2OC)cc1 408624989 HKWCGXOKCQHJFO-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)cc1 408644381 SUIFWJODKYAYKZ-QHCPKHFHSA-N 450.538 6.186 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Br)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408683916 MMBIUXUVGGAGTD-XMCHAPAWSA-N 489.797 5.081 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)nc1-c1cccc(Cl)c1 408698361 MXRXORAZMGKYIP-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB O=Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(I)c1 408850167 HHXZDRJMUMFMRC-UHFFFAOYSA-N 485.930 5.752 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2)cc1 408922574 OYJMSFWCGVLZIA-LHLOQNFPSA-N 476.598 5.049 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409064254 OPUITZUUPOAPPG-UHFFFAOYSA-N 453.369 6.151 0 40 JKAB CCCc1sc2nc(SCC(=O)NCc3ccccc3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409117764 MRXJLSRZJHAKEX-UHFFFAOYSA-N 491.682 5.733 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1O[C@H](C)CC 409174563 NPULLPIZUYPTHL-FEMWLQECSA-N 468.575 5.246 0 40 JKAB Cc1cccc(OCc2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)c1 409176467 OEXPZOFZPFDOEH-NDEPHWFRSA-N 470.952 7.008 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccccc4)c3)C2=O)cc1 409181709 FFLOGWZBFGIRQS-XQNSMLJCSA-N 458.539 5.716 0 40 JKAB Cc1cc(OCCn2cc(C(=S)N3CCc4ccccc4C3)c3ccccc32)ccc1Cl 409204764 JIFLMKMLDJRLAL-UHFFFAOYSA-N 461.030 6.416 0 40 JKAB Cc1ccc(NC(=O)COc2ccccc2/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 409235474 QJBPRQRVNNJUBG-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB CCOc1cc(CNc2ccccc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409251490 QSZDWONMZARVFI-UHFFFAOYSA-N 469.379 5.786 0 40 JKAB CCOc1cc(-c2nc(O)c3ccccc3n2)cc(I)c1OCc1ccccc1 409255545 HVQWLBUVGPTBIH-UHFFFAOYSA-N 498.320 5.585 0 40 JKAB CSc1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 409262523 HPRJFOZXDUFJRY-UHFFFAOYSA-N 480.533 5.261 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccc(Cl)cc1 409363136 UPUDTMIXPAGRPP-UHFFFAOYSA-N 479.831 5.729 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c(C)c1 409410958 BJTBBGKGVRDSCY-UHFFFAOYSA-N 456.995 5.935 0 40 JKAB COc1ccc2cc(-c3oc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c4c3CC(=O)O)ccc2c1 524729859 MBRMEWQHFJXYNM-UHFFFAOYSA-N 492.483 6.368 0 40 JKAB biogenic Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc1-c1ccccc1 526052342 BCXBMQRGDOCPEG-QZTJIDSGSA-N 468.644 5.642 0 40 JKAB CC(C)(C)c1ccc2c(c1)[C@H]1O[C@@H](COc3ccccc3Cl)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264458 CPNXEBYHQUGDBE-HTUUBCJYSA-N 458.982 6.035 0 40 JKAB O=C(O)COc1ccc(Br)cc1-c1cc(-c2ccc(F)cc2)n(CCc2ccccc2)n1 585264807 OPHGCHLAEXIKBL-UHFFFAOYSA-N 495.348 5.825 0 40 JKAB CCCc1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1 585266953 CXBQWZYSTWICJE-SSEXGKCCSA-N 489.587 5.832 0 40 JKAB Cc1c(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4cccc(F)c4)C[C@H]3C(C)C)c2)cnn1C 585292959 UTGGBUCKHWKSMT-DDZLNHKNSA-N 465.569 5.403 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2ccc3nc(C(C)C)[nH]c3c2)Cc2ccccc21 643553201 BMUYPTXMAKDFBY-UHFFFAOYSA-N 488.676 6.672 0 40 JKAB CCN1CCCCN(C(=O)Cc2cccc(C)c2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582999 YJUAFSAJSPPGAV-DEOSSOPVSA-N 450.623 5.116 0 40 JKAB O=C(O)c1cnc([C@@H]2CCCCN2Cc2ccc(F)c(Cl)c2)nc1COc1ccccc1Cl 2037873375 FPDVHGYYWOTXPA-NRFANRHFSA-N 490.362 5.927 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3c(C)cc(C)cc3C)cc12 645658 OOMYUUDHONXTKC-UHFFFAOYSA-N 476.554 5.300 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(OC)cc2)n1-c1ccccc1 648208 FDWGBGQFBAMHNU-UHFFFAOYSA-N 488.613 5.457 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)Cl)n3n2)sc(C)c1C 720072 DUJMTRRIHBTSDH-UHFFFAOYSA-N 494.907 5.385 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1 879306 RORFCTIQYQNZDZ-UHFFFAOYSA-N 487.625 5.725 0 40 JKAB Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1-c1ccccc1 892469 XXKVJZOVCLFYCM-UHFFFAOYSA-N 461.566 5.366 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)Nc3ccc(F)cc3)cc2c1 1327263 UOXPMTHTCUVABQ-UHFFFAOYSA-N 459.521 5.473 0 40 JKAB O=C1N(Cl)C(=O)C(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)N1Cl 1678252 STUIVMLBTIPUER-UHFFFAOYSA-N 457.157 5.540 0 40 JKAB CC(C)(C)c1ccccc1OCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1758925 NHICAXMJRHNOLV-UHFFFAOYSA-N 475.032 7.264 0 40 JKAB CCOC(=O)[C@H](Sc1nc2c(c(=O)[nH]1)[C@](C)(C1CCCCC1)Cc1ccccc1-2)c1ccccc1 2117698 RESGVPIUXWHMPI-IRPSRAIASA-N 488.653 6.228 0 40 JKAB O=C(CCCc1cn(Cc2ccccc2)c2ccccc12)Nc1ccc(OC(F)(F)Cl)cc1 2192795 ZKEFNTHJRQRCLW-UHFFFAOYSA-N 468.931 6.819 0 40 JKAB COc1cc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1cccc(Cl)c1 2212020 SQSODUMIBLHGLD-FZISZGEFSA-N 489.015 5.955 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1 2221373 LCKJGOBIRKEQRJ-UHFFFAOYSA-N 482.005 5.784 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccccc1 2228829 BWAIRPGPSYRRBO-UHFFFAOYSA-N 468.332 5.090 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@H](C(C)(C)C)C3 2283465 ZOKSZSODJMHGES-FQEVSTJZSA-N 468.732 7.330 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCc1ccccc1-3 2298457 RDMQEWSERCCMNS-UHFFFAOYSA-N 460.668 7.194 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4Cl)cc3N2)cc1 2304140 OGNNITLUBOTJTL-WMZOPIPTSA-N 469.294 6.411 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1C[C@H]1CCCO1 2408468 WEENWXAMYWFAAR-BFUOFWGJSA-N 464.732 5.477 0 40 JKAB CCOc1ccccc1OCCCCCCn1c(-c2ccc(OC)cc2)nc2ccccc2c1=O 2428913 WTMPAQLBFIQTNT-UHFFFAOYSA-N 472.585 6.110 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1OC 2437739 KUZANUZTNGWNEC-UHFFFAOYSA-N 473.920 5.079 0 40 JKAB CCOc1ccc(C(=O)c2cn(Cc3cccc(OC)c3)c3ccc(OCC)cc3c2=O)cc1 2687710 NEORYGFQZRIBEP-UHFFFAOYSA-N 457.526 5.087 0 40 JKAB CSc1cccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccccc2)c1 2694065 HYGCCORMXBCFJZ-UHFFFAOYSA-N 480.636 5.860 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccccc1OC)N(C(=S)Nc1cc(C)cc(C)c1)CC2 2717705 XVPUUZWLWLTUIA-HSZRJFAPSA-N 492.641 5.704 0 40 JKAB NC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc2c1CCCCCC2 2759925 QSGOIEHXBGINND-JOCHJYFZSA-N 450.629 5.978 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cn(Cc2c(Cl)cccc2Cl)c1=O)c1ccc(F)cc1Cl 3041393 IAYBXJIOTUHEAS-UHFFFAOYSA-N 493.671 6.267 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2Br)cc1 3220607 WGCYQTVBVPZXHM-UHFFFAOYSA-N 469.364 5.245 0 40 JKAB Cc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)c1 3285616 AMAWYCKWVRWSIW-IBGZPJMESA-N 462.663 6.785 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccccc3Br)nnc2-c2cccnc2)cc1 3294829 WVWQINFFUUJNNZ-UHFFFAOYSA-N 495.402 5.466 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2ccccc2O)c2ccccc2)sc2c1CCCC2 3342079 XJAPHOXUNPPJPH-JOCHJYFZSA-N 479.554 5.046 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 3343722 SBXBLQMOEQBTMC-UHFFFAOYSA-N 468.538 6.050 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2-c2ccc(Cl)c(Cl)c2)cc1 3347385 XBHGEHQHKQKMSP-UHFFFAOYSA-N 489.384 5.251 0 40 JKAB CCCCOP(=O)(OCCCC)[C@@H](Nc1ccc(C)cc1)c1cc(Cl)cc(Cl)c1OC 4015172 CZWQGPGVDYUMTH-HSZRJFAPSA-N 488.392 8.248 0 40 JKAB COc1ccc(NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 6141989 NSICIQCKDUFAIT-ZNMIVQPWSA-N 483.417 5.568 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)c1C 8725885 SMCFCGXXXPTBLF-HOCLYGCPSA-N 474.030 5.054 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3C)CC2=O)cc1 8752357 QTHDVEQSVMHGJF-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB COc1ccc([C@H](CC(=O)NCc2ccccc2)Sc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 8830500 MCZOVTKCVKVDIG-QFIPXVFZSA-N 479.005 5.674 0 40 JKAB aggregator COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCc1nc2ccccc2s1 8880959 CURHCDMSDALNCZ-UHFFFAOYSA-N 478.913 5.116 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1nc2c(Cl)c(Cl)ccc2s1 8899776 PKHSWBNNDTUMHH-QHHAFSJGSA-N 484.191 7.822 0 40 JKAB Cc1cc(C)cc(OC(=O)c2cccc(N3C(=O)[C@H]4CC[C@H](c5ccccc5)C[C@@H]4C3=O)c2)c1 8927924 OOKIURRGWGGKCX-MZBJOSPHSA-N 453.538 5.596 0 40 JKAB CCOc1c(C)cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)cc1C 8961338 CTFBERPUWDMNAO-UHFFFAOYSA-N 452.532 5.169 0 40 JKAB COc1ccc(-c2c/c(=N\c3ccc(NC(C)=O)cc3)c3cc(Br)ccc3o2)cc1 8995394 QTJCKZWBGODUJD-HPNDGRJYSA-N 463.331 6.062 0 40 JKAB COc1ccc(-c2c[nH]nc2-c2ccc(OCc3c(Cl)cccc3Cl)cc2O)cc1OC 9129669 PLYLWWOOXUQMHG-UHFFFAOYSA-N 471.340 6.352 0 40 JKAB COc1cc(N[C@@H](C)C(=O)Nc2ccccc2SC)c(OC)cc1NC(=O)c1ccccc1 9130916 JKYJUKYDQNQFPG-INIZCTEOSA-N 465.575 5.117 0 40 JKAB C/C=C(C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(C)/C=C(\C)C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C 9131071 UIUDUFUTTXCNJT-SRBZCUJCSA-N 469.666 6.794 0 40 JKAB biogenic CCOc1cc(-c2noc(CCCC(=O)Nc3cc(C)ccc3C)n2)cc(Br)c1OC 9206598 MGUZLJULGGDWOW-UHFFFAOYSA-N 488.382 5.485 0 40 JKAB Cc1cc(-c2nnc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)o2)c(C)o1 9222603 UBHWIBYHVHBSKN-UHFFFAOYSA-N 455.609 5.988 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(C)c2C)cc1 9238148 AEDVWHSILSJUJH-DHIUTWEWSA-N 455.587 5.268 0 40 JKAB Cc1c(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cccc1-c1nc2cccnc2s1 9278541 LZGDRNRYPVRBQA-UHFFFAOYSA-N 467.469 5.625 0 40 JKAB O=C(Nc1cccc(Cl)c1)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccc(F)cc1 9295289 KPNKKLHLXCONQT-FCHUYYIVSA-N 495.967 5.047 0 40 JKAB COc1ccc(OCCCn2c([C@H]3CC(=O)N(c4cccc(C)c4C)C3)nc3ccccc32)cc1 9382421 DRQVGWDSAPXPQN-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB O=C(Cc1cc2ccccc2[nH]1)N(Cc1ccccc1)C1(C(=O)Nc2ccccc2)CCCCC1 9435023 VYTIJGZTMAAKOA-UHFFFAOYSA-N 465.597 6.081 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OCc3ccccc3Cl)c2)no1 9450348 VXPUEKBMKRJWOB-RUZDIDTESA-N 498.922 6.072 0 40 JKAB Brc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)cc1 9452002 BDVKJEYWEPTOMT-QGZVFWFLSA-N 469.408 5.660 0 40 JKAB COc1ccc(-c2nnc(SCCCC(=O)c3ccc(Br)cc3)o2)c(OC)c1 9465148 PPTSXSCQFQZLNH-UHFFFAOYSA-N 463.353 5.272 0 40 JKAB Cc1cc(-c2nnc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)o2)c(C)o1 9477156 AXAFQPSSKTTWHA-UHFFFAOYSA-N 455.971 6.266 0 40 JKAB Nc1ccc(C(=O)Nc2ccc(-c3nc4cc(NC(=O)c5ccc(N)cc5)c(Cl)cc4[nH]3)cc2)cc1 9514523 UHADSNUTNSXNLU-UHFFFAOYSA-N 496.958 5.552 0 40 JKAB COC(=O)c1c(SCc2cccc(C)c2)nc2ccccc2c1OCc1ccc(F)cc1Cl 9640371 BLVGUIUNRMDOGO-UHFFFAOYSA-N 481.976 6.994 0 40 JKAB CCOc1ccc(-c2nnc(S[C@@H](C)C(=O)N[C@H](C)c3ccc(Cl)cc3Cl)o2)cc1 9647113 NVKAIKMLAYBYSH-OLZOCXBDSA-N 466.390 5.800 0 40 JKAB O=C(CSc1nc(COc2ccc(Cl)cc2)n[nH]1)NCc1ccc(-c2ccc(Cl)cc2)o1 9883202 SHSJVKUIOMGOLB-UHFFFAOYSA-N 489.384 5.359 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc(-c3nc4cc(CC)cc(Br)c4o3)cc2)c1 10119737 MPDHJHVOLUWXFI-UHFFFAOYSA-N 493.401 7.251 0 40 JKAB CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 10329297 JJWWEOLNJZEIBU-UHFFFAOYSA-N 477.413 5.928 0 40 JKAB CC(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 10338632 LUJYGVLXMWXOCV-UHFFFAOYSA-N 491.440 6.489 0 40 JKAB C=Cc1ccc(COc2ccc(-c3nc(N)ncc3-c3ccc(Br)cc3)c(O)c2)cc1 11866370 DEEIAKULXGHTPZ-UHFFFAOYSA-N 474.358 6.083 0 40 JKAB biogenic Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)c4cccs4)[C@H](c4ccco4)C3)c(-c3ccccc3)c2c1 12080534 YNXCHCBLWDSSFO-QFIPXVFZSA-N 479.561 6.150 0 40 JKAB CN(C)CCCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(Br)cc2s1 12140951 PJFGXFXYKYQNAO-UHFFFAOYSA-N 458.834 5.372 0 40 JKAB COc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)Nc4ccc(C)cc4C)sc3n2)cc1 12249971 YEASPDPMAYJDIP-UHFFFAOYSA-N 469.566 6.683 0 40 JKAB CCCCc1nc2cc(NC(=O)NCc3ccccc3)c(C)nc2n1Cc1cccc(OC)c1 12484964 FLWNQSLTIWYPCQ-UHFFFAOYSA-N 457.578 5.461 0 40 JKAB COc1cc(C(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc(Cl)c1OCC(C)C 12520751 RNOAVAQHQXYNHU-HSZRJFAPSA-N 477.992 5.974 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1ccccc1 12549570 DDMWCWDVEIQWRE-IRLDBZIGSA-N 494.617 5.797 0 40 JKAB COc1cccc(-c2nnc(S[C@H](C(=O)N3CCCC3)c3ccccc3)n2Cc2ccco2)c1 12599452 ZSNJWWDXVOZTQT-QHCPKHFHSA-N 474.586 5.051 0 40 JKAB CC1(C)C[C@@]2(C[C@@H](c3ccccc3Cl)c3ccc(OC(=O)c4ccccc4)cc3O2)NC(=S)N1 12635335 ZYLFNGHORLIQDT-IDISGSTGSA-N 493.028 5.816 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)Nc3cccc(Cl)c3)cc2c1 12711605 OKOIMMILMKXTSL-UHFFFAOYSA-N 466.368 6.378 0 40 JKAB COc1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)[C@H](C)Cc2cccs2)cc1 12807472 CMNJIOQRPLYCSS-QGZVFWFLSA-N 455.576 5.056 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c(OC)c1 13024978 XDGVDRBDUYINAW-XMMPIXPASA-N 482.964 5.397 0 40 JKAB COC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1cc(C(F)(F)F)ccc1C(F)(F)F 13115863 SHBLPNYDHRLLJE-SNVBAGLBSA-N 476.398 5.077 0 40 JKAB Clc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 13552673 MRNRNLAECNKBEX-IRLDBZIGSA-N 464.179 7.543 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(OCc2ccccc2Cl)cc1 13684789 JXXHZQLPLLNNDE-UHFFFAOYSA-N 470.956 6.101 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714520 HPJVBUSRIXYIOY-QHCPKHFHSA-N 489.062 5.816 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 14088181 JSRUNKTZAKZQAI-UHFFFAOYSA-N 471.797 5.568 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1 14153438 ODDFKSSJTMPNBW-UHFFFAOYSA-N 492.688 6.835 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc(Cl)c(OC)c(Cl)c1 14271989 VBZBPLPUOHSWPJ-UHFFFAOYSA-N 459.354 6.540 0 40 JKAB Cc1ccc(OCC(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1C 14272045 WFQKUSMWQIYVGC-UHFFFAOYSA-N 457.382 6.904 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2cccc(Cl)c2Cl)o1 14273148 PLUDSUPCUFPOJZ-UHFFFAOYSA-N 469.290 7.125 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 14277445 JOHRUEZODGAWDG-FMIVXFBMSA-N 476.319 7.109 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)cc3)oc2c1 14277941 SRSCYANFDFCMQO-DHZHZOJOSA-N 489.358 8.022 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc(Br)cc1 14291036 FFXSRRNNIBQDIM-UHFFFAOYSA-N 484.825 5.677 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(C)c(Cl)c3)CC2)cc1 14291252 CEARYUWSPPLYKS-UHFFFAOYSA-N 482.411 5.825 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)cc3)cc2)cc1C 14398530 BCEAMFURTFVOAB-UHFFFAOYSA-N 463.603 5.347 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c1 14399500 YNZVEBNISAQCMT-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CC1(C)C[C@@](C)(c2ccccc2)c2cccc3c2N1C(=O)[C@]31SCC(=O)N1c1ccc(O)cc1 14671867 GDTWYWKABYJCNE-WUFINQPMSA-N 470.594 5.160 0 40 JKAB C[C@H](OC(=O)/C=C/c1cccc2cccnc12)C(=O)N(Cc1ccccc1)Cc1ccccc1 14812031 MEUMWMWAHHUVNX-ZJIOXEHGSA-N 450.538 5.409 0 40 JKAB Cc1ccc(NC(=O)Cc2cccc3ccccc23)cc1S(=O)(=O)Nc1ccc(Cl)cc1 15914020 UZZNFEDZOSTQMN-UHFFFAOYSA-N 464.974 5.784 0 40 JKAB Cc1cccc(-n2c(-c3ccc(Cl)cc3Cl)nn(CC(=O)Nc3ccccc3C)c2=S)c1 16769349 PTFZWPPRAUEFSG-UHFFFAOYSA-N 483.424 6.633 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C)c(C)c(NS(=O)(=O)c3ccc(C)cc3)cc12 16807674 RPLNVJOKNALXDD-UHFFFAOYSA-N 490.625 6.150 0 40 JKAB COc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)=O)C3)cc1OC 16890371 PUIPPMXDMWPCGQ-UHFFFAOYSA-N 493.610 5.199 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C)c(C)c3)CC2=O)cc1 16902782 VMWXXEZOAYWQBU-UKILVPOCSA-N 483.612 5.176 0 40 JKAB CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1 17315618 XMLHGUSSIADNPP-UHFFFAOYSA-N 480.634 5.457 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 19868233 ZUAAWVSTNXAZGC-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3c(Cl)cccc3Cl)cc2)cc1 19937979 FQHUUDFEMMNOJD-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(Cl)cc3)c(C)c2)cc1 20021572 VJDMLYTZBOYDIE-SFHVURJKSA-N 472.994 5.014 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 20486793 MRFZLNMPSCPGCX-UHFFFAOYSA-N 458.580 5.080 0 40 JKAB O=C(CCc1ccccc1)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 20522010 VCZSJKFVECODNZ-UHFFFAOYSA-N 473.623 5.549 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)nnc2c1-c1ccc(OC)cc1 20672926 DLADEEHWWHEXHH-UHFFFAOYSA-N 479.540 5.715 0 40 JKAB COc1ccc(CN2CC3(Cc4c2ccc2ccccc42)C(=O)CC(C)(C)CC3=O)cc1OC 22145966 RDGPCEOHFPECDN-UHFFFAOYSA-N 457.570 5.364 0 40 JKAB COc1cc(/C=C/C(=O)OCc2cc(-c3ccccc3OC)no2)ccc1OCc1c(C)noc1C 22187076 CGMQYXAINSLZEO-ZRDIBKRKSA-N 490.512 5.299 0 40 JKAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 22429862 ZNEBXTSBZXJHCA-MRXNPFEDSA-N 493.412 5.075 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c2ccccc2)cc1 22515072 RZLPBVNVHUKEPJ-GDLZYMKVSA-N 498.648 6.240 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc1 22531246 LWRMIRUVQNIWNP-INIZCTEOSA-N 450.991 7.148 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 22565645 FJHGGSHVFPTPPV-FQEVSTJZSA-N 458.602 6.767 0 40 JKAB C[C@H](NC(=O)Nc1cccc(Cl)c1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182675 GEWNVDHAGZJTKL-GAJHUEQPSA-N 473.017 5.614 0 40 JKAB COc1ccc(-c2cn3c(CCC(=O)Nc4nc5ccc(Cl)cc5s4)csc3n2)cc1 23234665 UMUNJHGINWTMHP-UHFFFAOYSA-N 468.991 5.906 0 40 JKAB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 25397360 IIKIMRMHGPLHMG-SWFZBYKVSA-N 483.568 5.537 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CN[C@@H](C)c1ccccc1 28296678 AADVVCGTHFIIKX-SVEHJYQDSA-N 474.648 7.304 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 30850218 NGCFNFOFIWJSBL-XMMPIXPASA-N 466.603 5.517 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@@H]1O 31163340 XJMYUPJDAFKICJ-CWDMRQHJSA-N 488.709 5.175 0 40 JKAB biogenic,in-vitro Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Br)c3)o2)c1 32109604 UPRKXIAGTVFUAS-UHFFFAOYSA-N 468.760 5.104 0 40 JKAB Cc1ccc(-c2csc(-n3c(NC(=O)C(=O)c4c(C)[nH]c5ccccc45)cnc3C)n2)cc1 32616140 HSYUFCLAFVSALR-UHFFFAOYSA-N 455.543 5.224 0 40 JKAB C[C@H](SCc1nc(-c2ccccc2Cl)no1)C(=O)Nc1ccc(Br)cc1F 32779120 RCLLQLSRQAGVGQ-JTQLQIEISA-N 470.751 5.552 0 40 JKAB Cc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCc4c(F)cccc4Cl)nc32)cc1 32952656 UAALIOISPDRNAG-UHFFFAOYSA-N 464.012 5.908 0 40 JKAB O=C1N=C(Nc2ccccc2C(=O)O)S/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 35042932 KMBNMISQPBBIMF-ZDLGFXPLSA-N 459.310 6.034 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2c(C)noc2-c2ccccc2)cc1Cl 35671356 UPHGPVAIRSOYFC-UHFFFAOYSA-N 486.911 6.542 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(F)cc2C)nc2c(-c3ccc(C)cc3)csc2c1=O 38486786 TXPXSAIXLJMRBB-UHFFFAOYSA-N 467.591 5.632 0 40 JKAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3C)cn(Cc3ccc(Cl)c(Cl)c3)c12 39556386 PAWNNDVVRIEWOK-JAIQZWGSSA-N 458.414 5.588 0 40 JKAB Cc1cccc(C)c1NC(=O)Cn1c2ccccc2n2c(=O)cc(-c3ccc(Cl)cc3)nc12 40485176 ZUZCGHGQHBHSKI-UHFFFAOYSA-N 456.933 5.225 0 40 JKAB Cc1cc(NC(=O)Cn2c3c(c(=O)n2-c2ccccc2)Cc2ccccc2O3)ccc1Br 45994556 OTMGVMWYIYZEAM-UHFFFAOYSA-N 490.357 5.045 0 40 JKAB CCOC(=O)c1sc(NC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C)c(C(=O)OCC)c1C 58023014 OUPAGKDHYQBMHD-AWEZNQCLSA-N 469.563 5.042 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 59435654 YJQCGMQEUANNBR-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCCCOc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4ccc(OC)cc4)oc3C)ccn2n1 64977381 WWSJSUUCLXZAER-UHFFFAOYSA-N 484.556 5.362 0 40 JKAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)Nc1cccc(Cl)c1)O2 64985510 ZOQNPJURHMTSCT-QHCPKHFHSA-N 485.005 5.233 0 40 JKAB Cc1cccc(-n2c(SCC(=O)N[C@H](C)CCc3ccccc3)nc3ccsc3c2=O)c1C 67217225 QGYZAQPSPTWFEI-GOSISDBHSA-N 477.655 5.294 0 40 JKAB CC(=O)N(c1nc(COC(=O)[C@H]2CCCN2C(=O)c2cccs2)cs1)c1c(C)cc(C)cc1C 69930444 XUIFBGDEGCIGHT-HXUWFJFHSA-N 497.642 5.162 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Br)cc3)nc3ccsc3c2=O)cc1 71327674 SKJQDRWOBQKTIL-UHFFFAOYSA-N 459.390 5.511 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3cc(Cl)ccc3OC)c2c1 71328619 UFDZDFLNYDFMQJ-UHFFFAOYSA-N 490.943 5.758 0 40 JKAB CCc1c(Br)c(N)c(Br)c2nc(-c3ccc(Cl)cc3Cl)oc12 73642744 KUFLXEXQUDCKIZ-UHFFFAOYSA-N 464.972 6.471 0 40 JKAB C[C@H]1CCCC[C@H]1n1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nnc1-c1cccnc1 89927846 OIKRQLMGYCDNKD-GAJHUEQPSA-N 472.614 5.979 0 40 JKAB Cc1noc2c1[C@H](c1cc(Br)ccc1F)C1=C(O)C[C@@H](c3ccc(O)cc3)CC1=N2 102724762 FSJAWMBEAIXPMZ-ZSEKCTLFSA-N 469.310 6.198 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc1OCC 106732553 WMLLIKDEHGGLTM-STZFKDTASA-N 490.419 6.263 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 107762524 LHBVTIMGEPEGTD-HXUWFJFHSA-N 477.461 6.333 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2CC(CN(C)C)CN(C)C)C1 118923250 PICLLOBAUVAXDN-UBOISHNCSA-N 460.747 5.707 0 40 JKAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 222931525 CPHRIPXGOKRSMN-LEWJYISDSA-N 455.425 5.263 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 223167172 MRPFWFREENKUMQ-HHHXNRCGSA-N 474.670 5.395 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OCC)c(OCC)c1 223183694 FPUGBDCZDYQVRN-FQEVSTJZSA-N 489.056 5.404 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 223362821 UJQBCZMQAZAFKF-QFIPXVFZSA-N 477.070 5.304 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 223370544 OIRSLLHADXYPRD-CUBQBAPOSA-N 456.630 5.401 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(F)cccc1Cl 223482706 CEGZKZRKRXNPQZ-ZBLYBZFDSA-N 495.038 5.885 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2ccc(C)c(Cl)c2)cc1 223607048 OKVLZGUQJIACGO-HXUWFJFHSA-N 471.022 5.072 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 223651817 CKKCGYMBYNENSA-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c3c(cccc13)CC2 223784934 UXPOXKCELOERPT-UHFFFAOYSA-N 476.985 5.426 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223793696 FKSPIECEQBFBRS-NRFANRHFSA-N 469.840 5.913 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 223796273 RZRSQORIQSLGQG-DEOSSOPVSA-N 475.098 5.914 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(Cl)cc1 223923322 ZSPVIPBBVLYSNY-AWEZNQCLSA-N 473.853 5.682 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c5c(cccc35)CC4)ccc2Cl)c1 223968957 QXRVQOAPOIDLGI-UHFFFAOYSA-N 491.012 6.262 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1 223969323 UTJQJMFBRQFFLP-NEKDWFFYSA-N 472.629 5.183 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1 223983033 CFZWLASYNBBXQS-DQEYMECFSA-N 453.571 5.008 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(CC)cc1 224014504 BUBASLRYQKCCTP-MUUNZHRXSA-N 456.630 5.348 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224037942 YSOOUIYZWYSYGF-DQEYMECFSA-N 499.548 5.034 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)c(C)[nH]1 224118764 SRBRIUGJRRLIJD-ZBDMAUNQSA-N 494.108 6.339 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)cc1 224254407 FHOIXKBXALWIPR-RPBOFIJWSA-N 468.582 5.144 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)cc1 224277962 TYJJSGWIHARLCQ-RRPNLBNLSA-N 468.626 6.065 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224322072 ONQRYQZAKXTFMT-MHZLTWQESA-N 491.075 6.054 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 224367744 MBKWYVCWSWCHAF-XMMPIXPASA-N 456.627 5.234 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1Br 224382948 CBWDPFTXSBFHMP-OAQYLSRUSA-N 493.417 5.034 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224383063 VRCJMINJKIAVLW-KAYWLYCHSA-N 488.056 7.604 0 40 JKAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224474077 ZPYQKUGWHULCOH-DHIUTWEWSA-N 474.973 5.401 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 224521508 KUFOODYZCPNPMI-UHFFFAOYSA-N 468.884 5.090 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1 224543750 MXZYLBHSVUBVPU-UHFFFAOYSA-N 463.449 5.698 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224551636 HRJPDVJFDHACFD-QHCPKHFHSA-N 461.071 5.792 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccccc1C(C)C 224569582 GXZOEBPDTHNTDH-UHFFFAOYSA-N 476.592 5.889 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 224617874 CLCKAWRLZPBGCU-PKTZIBPZSA-N 482.392 6.531 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)c(OC)c1 224818499 WQXNPFAKFSICJF-DQEYMECFSA-N 457.555 5.536 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 224819978 AWTLOLJJCFXWLZ-QGZVFWFLSA-N 463.018 5.437 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 224831836 SXKMXSCZVQKBKV-NRFANRHFSA-N 469.840 5.769 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 224843081 VSAALIVPZKZMND-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)c1 224846044 LZCNMQXXHSRQAQ-DQEYMECFSA-N 462.619 5.583 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)c1 224851241 RNUMQSHOFKNVPM-RPBOFIJWSA-N 492.000 6.189 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 224875838 CEAPZHQVIOPIHX-JOCHJYFZSA-N 465.421 5.260 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1OCC 225061401 CJXNYHTXDLITGI-UHFFFAOYSA-N 488.993 5.499 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(C)cc1 225202333 CDOICNIJZQGXBD-IBGZPJMESA-N 491.495 5.573 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 225247114 XKPNTEFKGSSMFZ-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB COc1ccc(CCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC 225316854 WWHNBWIVUFNVDI-UHFFFAOYSA-N 476.642 5.761 0 40 JKAB COc1ccccc1Cn1c(SCc2nc(-c3ccc(C)cc3)no2)nc2ccccc2c1=O 225531273 LSNKPDJNWKKLJY-UHFFFAOYSA-N 470.554 5.104 0 40 JKAB C[C@@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1 225553805 JFGYRZPAIHGDCN-OAQYLSRUSA-N 455.042 6.434 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 225606613 YDEINNBISJOBLW-AUSIDOKSSA-N 461.071 5.685 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(C)cc1 225620281 NOHNASIBDOBCQC-RUZDIDTESA-N 481.061 5.268 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C2CC2)c1C 225682096 RVCDFAHKGTUQFX-FTJBHMTQSA-N 473.646 5.145 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 225685156 UFZVLNVKODUIPU-MBSDFSHPSA-N 479.448 5.875 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 225743147 IKPZUNDKCNYZIV-PMERELPUSA-N 484.684 6.155 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 225747799 XMAQFUSUBVERHB-VGOFRKELSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 225749430 AQIRYJAZYJJCFU-VFNWGFHPSA-N 453.385 5.397 0 40 JKAB Cc1ccc([C@@H](NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)C(C)C)c(C)c1 225765735 VJXQPIKEJJXASJ-MHZLTWQESA-N 472.698 7.516 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 225828802 FZHUCGSUPWMJCQ-UHFFFAOYSA-N 499.076 5.593 0 40 JKAB CC1CCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)CC1 225984445 XJWOMTUPJQSQQH-UHFFFAOYSA-N 458.075 5.555 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1 257217797 DAQKQGHEJOWFNE-SSEXGKCCSA-N 489.587 5.541 0 40 JKAB Cc1nccn1Cc1cccc(C(=O)N2CCC[C@@H](c3cccc(Oc4cccc(F)c4)n3)C2)c1 257236675 HDEOYLCKHKFRHF-HSZRJFAPSA-N 470.548 5.586 0 40 JKAB Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3cccc(Nc4ncccn4)c3)C2)n1 257260995 LFIZOZAMHJLFQA-NRFANRHFSA-N 466.545 5.131 0 40 JKAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4cccnc4-c4scnc4C)C3)o2)cc1 257264463 LUMZVKWAVPSZLV-IBGZPJMESA-N 474.586 5.121 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3ccc(F)cc3)ccc2O1 257274377 NKUDBPIEYGJAPJ-MHZLTWQESA-N 499.941 5.210 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C)ccc1OC 408533320 XYQBFBLWIKTVDQ-UHFFFAOYSA-N 487.021 5.362 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3)ccc2Cl)c1 408546765 VHHBAGNIAIOMCJ-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB CCc1s/c(=N\C(=O)c2ccc(Br)cc2)n(CC)c1-c1ccc(Cl)c(Cl)c1 408563759 XBNBHZYUGQTAGZ-GFMRDNFCSA-N 484.246 6.609 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2)c1 408581616 JQONKCVMEMURSB-UHFFFAOYSA-N 496.352 6.273 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Oc3ccc(OC)cc3)cc2)cc1OC 408620249 LGGVOXICXDKZOW-UHFFFAOYSA-N 486.362 6.300 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc2Cl)cc1 408629831 IRGUOBPLFOPFNR-UHFFFAOYSA-N 459.011 5.148 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cccn2-c2ccc(Cl)cc2)C(=O)O)n[nH]1 408631154 FKINSZOLIVGFKE-UNOMPAQXSA-N 487.368 5.796 0 40 JKAB Cc1nnc(S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)O)o1 408631861 MISSNDPGKURWFL-OCKHKDLRSA-N 460.342 5.906 0 40 JKAB COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)cc1 408646956 QOFNLADKKZWWTI-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB Cc1cc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc(C)c1Br 408647857 XQDKOUZFAZCOHJ-GFCCVEGCSA-N 456.167 5.364 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1Cl 408661584 QXVBRELOVIJDGJ-JUJAOGAQSA-N 468.767 5.746 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccccc3C)cc2)cc1 408662596 FQOYUKYNTKIRHW-UHFFFAOYSA-N 460.530 5.386 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2cccc(Cl)c2)cc1 408696063 VRDLHTSNFISQEF-UHFFFAOYSA-N 453.329 5.892 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1 408696338 ZXHIAJGLDAYMMD-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2cc(Cl)ccc2C)c1 408697826 JYNMWTLEXFPUPP-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1ccc(F)cc1 408805446 BBFROIVMVVCWSB-UHFFFAOYSA-N 497.999 6.528 0 40 JKAB O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)Nc1cccc2ccccc12 408977435 DIYWNKLEMULYGU-UHFFFAOYSA-N 478.602 7.884 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)o2)cc1C 409019657 WMRRLIOCILHEAR-UHFFFAOYSA-N 466.390 5.600 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2ccc(Cl)cc2Cl)cc1 409058385 OFXDWRYLRIKKQW-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O 409066486 NEKYZOUKJAEVKM-NSMHLIOHSA-N 465.502 5.156 0 40 JKAB CCCCOc1ccc(C2=N/C(=C/c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)C(=O)O2)cc1 409068014 GWOIUUFCQRKJNR-PCLIKHOPSA-N 496.390 7.096 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3F)cc2Br)C1=O 409096308 DDYKBJVGBRNKGV-GIJQJNRQSA-N 466.328 5.232 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCC)c(Cl)c3)C2=O)cc1 409107469 VVFJXLYMSAJHNE-WOJGMQOQSA-N 495.384 5.466 0 40 JKAB CCCc1sc2nc(SCc3ccc(F)cc3)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409111504 AUEXHDAQWOURBA-UHFFFAOYSA-N 468.619 6.538 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Br)ccc1OCc1ccc(C(=O)O)cc1 409111941 APGKTVGCSVAOMJ-UHFFFAOYSA-N 460.755 6.300 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)cc(I)c1OCc1ccccc1 409117602 OCYXIEPGFRKQMO-UHFFFAOYSA-N 489.353 5.890 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)c2ccccc21 409119530 SQXZJYGXCDISNQ-NHDPSOOVSA-N 486.826 7.769 0 40 JKAB O=C(COc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1Cl)Nc1ccccc1 409133281 PVFLEUOKCLWLJV-HYARGMPZSA-N 485.005 5.974 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OC 409149367 CZPRIMOJDSNLLU-INIZCTEOSA-N 470.772 5.321 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409203360 WRFOTIWJUBOUOR-NGZBARDMSA-N 489.977 5.306 0 40 JKAB COc1cccc(-c2nc(O)c3c4c(sc3n2)CCCC4)c1OCc1ccc(Cl)cc1Cl 409266209 PEMRUTSSKHZWRM-UHFFFAOYSA-N 487.408 6.837 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 409269240 HNDCNBKFQZBWGS-HSZRJFAPSA-N 457.382 6.020 0 40 JKAB Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)NCC(C)C 585267700 VGPSTFJPNDLUDQ-AREMUKBSSA-N 477.052 5.951 0 40 JKAB CC(C)N1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)CCCOc1ccccc1F)C2 643575349 CZTXKJRLEQQYPL-PKTZIBPZSA-N 453.602 5.071 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)COc3ccccc3)CC2)C1 643588344 DQZYTWPGCDEBNA-UHFFFAOYSA-N 478.677 5.438 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N1CCC2(CC1)Cc1ccccc1CN(Cc1ccc(F)cc1)C2=O 1565552652 RFBBLINPPFGXDX-UHFFFAOYSA-N 491.006 5.416 0 40 JKAB c1ccc2c(-n3c4ccccc4c4ccccc43)ccc(-n3c4ccccc4c4ccccc43)c2c1 1857794521 UYUWGIIRKBLBKJ-UHFFFAOYSA-N 458.564 9.034 0 40 JKAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc2cccc(F)c2[nH]1 2037845561 BXRWHGPEALPFQP-LGUFPPMKSA-N 473.592 5.312 0 40 JKAB CC(C)=CCc1c2c(c3occ(-c4ccc(OS(C)(=O)=O)cc4)c(=O)c3c1O)C=CC(C)(C)O2 2049251949 YWROVVAKYIHNGT-UHFFFAOYSA-N 482.554 5.197 0 40 JKAB Brc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1 2171430023 XTSYSYAUVJMZOP-UHFFFAOYSA-N 464.366 7.302 0 40 JKAB CCc1ccc(NS(=O)(=O)c2cccc3c(S(=O)(=O)Nc4ccc(CC)cc4)cccc23)cc1 678045 BWTACHBJGDBTAM-UHFFFAOYSA-N 494.638 5.566 0 40 JKAB COc1ccc([C@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 729672 HVQLGOJIRJEMHG-GOTSBHOMSA-N 458.341 5.855 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 876321 YJHZXIWOIVIYHN-UHFFFAOYSA-N 452.967 5.414 0 40 JKAB Cc1cccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c12 925545 IRRPVFDPGFQWNV-UHFFFAOYSA-N 480.655 5.587 0 40 JKAB Cc1c(SCC(C)C)cc(N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)c1ccccc1 973933 IXBBXSBHIPLYSH-UHFFFAOYSA-N 465.596 5.377 0 40 JKAB O=C(NC(=O)c1ccc(Cl)c(Cl)c1)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1 1076167 JOXJEUIVUPHQMK-UHFFFAOYSA-N 461.252 5.493 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CCc1ccc(F)cc1)Nc1ccc(Cl)cc1 1440445 QXTOQRSLHJBAEC-JOCHJYFZSA-N 499.970 5.192 0 40 JKAB O=C(C[C@@H](c1ccccc1)N1CCCCC1)O[C@@H](c1ccccc1)c1ccc(Br)cc1 1569388 NYNLVNFKTSTEER-BDYUSTAISA-N 478.430 6.699 0 40 JKAB COc1ccc(Oc2coc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc3c2=O)cc1 1772084 VKRLDNNEJCVFDG-UHFFFAOYSA-N 457.265 6.120 0 40 JKAB biogenic CCOc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OCc3ccccc3Cl)cc2)cc1 1781911 YEFQCKIEJFAZCY-CXUHLZMHSA-N 465.933 5.513 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 1857712 LODCRMGIFYLTQK-QPJJXVBHSA-N 459.295 6.273 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)c1 2050899 FCICVXSEHXAYNS-UHFFFAOYSA-N 450.538 7.097 0 40 JKAB COc1ccc(-c2c3c(nc4sc(C(=O)Nc5ccccc5)c(N)c24)C(=O)c2ccccc2-3)cc1 2150686 OGAJFUGMBZGONP-UHFFFAOYSA-N 477.545 6.018 0 40 JKAB CCn1c(NC(=O)c2cccc(Br)c2)c(-c2ccc(OC)cc2)c(=O)c2ccccc21 2238207 KVCXCANVTDUNDD-UHFFFAOYSA-N 477.358 5.712 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2cccc(Cl)c2)cc1 2240933 NWJVLHHFSNOBJA-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 2263685 MYUUHGPLKJUYAQ-FQEVSTJZSA-N 471.937 5.454 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(F)c3)n2-c2ccc(Cl)cc2)cc1 2346358 DOXWHWMXZQVQID-UHFFFAOYSA-N 496.995 5.986 0 40 JKAB CSc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 2407711 DDIQNBOHAFFVRT-FQEVSTJZSA-N 481.574 5.454 0 40 JKAB CCCCOc1ccc(-n2c(N)c(C(=O)NCc3ccccc3OC)c3nc4ccccc4nc32)cc1 2445783 GGIWMULWDUPZQD-UHFFFAOYSA-N 495.583 5.273 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Br 2594321 CUISAVFHBPHDFY-UHFFFAOYSA-N 471.317 6.109 0 40 JKAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NCCCc1ccccc1 2637482 TUYAPZIRFSGZMP-UHFFFAOYSA-N 473.960 5.099 0 40 JKAB Cc1nn(-c2ccccc2C(F)(F)F)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)c12 2649260 WLJBYWXYKIHSSH-UHFFFAOYSA-N 465.353 6.162 0 40 JKAB CCc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccc(Br)cc4)cc3C2=O)cc1 2751305 HSXHPHCZZVZSNZ-UHFFFAOYSA-N 464.315 5.169 0 40 JKAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccc2Cl)CCCC1 3093167 HEQBIDFRQYNHSI-UHFFFAOYSA-N 450.966 6.144 0 40 JKAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCc1ccc(Cl)cc1Cl 3245046 FCQXBEJIMYTNTI-KPKJPENVSA-N 468.402 5.315 0 40 JKAB C[C@H](Sc1nnc(NCc2ccccc2)s1)C(=O)Nc1ccc(Oc2ccccc2)cc1 3264066 SJPCHBZFQKOXJT-KRWDZBQOSA-N 462.600 6.062 0 40 JKAB O=C(CCN1c2ccccc2Sc2ccccc21)Oc1ccc(C(=O)c2ccc(F)cc2)cc1 3284116 ZHAMRMDCUWQHMD-UHFFFAOYSA-N 469.537 6.655 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)c2ccccc21 3339228 QNCYQCXIZFNPEW-XMMPIXPASA-N 484.577 5.557 0 40 JKAB O=c1c2ccccc2nc(SCCSc2ccccc2F)n1-c1ccccc1C(F)(F)F 3420183 RDEYYMBXBBGETE-UHFFFAOYSA-N 476.520 6.428 0 40 JKAB COc1ccc(C[C@H]2c3cc(OCc4ccccc4)c(OC)cc3CCN2C)cc1Br 4566006 RQZXYNLUKIPQAS-QHCPKHFHSA-N 482.418 5.817 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)cc1 5949797 LIPMOXGJXNMREI-MRXNPFEDSA-N 461.612 6.267 0 40 JKAB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccccc1-c1ccccc1 6135611 APKROLYBDIXTCM-UHFFFAOYSA-N 471.630 5.925 0 40 JKAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1C(=O)c1ccccc1 6147166 KJSUVDOHMZSMDF-UHFFFAOYSA-N 490.968 5.624 0 40 JKAB COc1cccc(NC2=C(Sc3ccc(C)cc3)C(=O)N(c3cccc(Cl)c3Cl)C2=O)c1 6161471 OJZWLVAJESHWDI-UHFFFAOYSA-N 485.392 6.300 0 40 JKAB Nc1c(C(=O)c2ccccc2)sc2nc3c(c(-c4ccc(Cl)cc4)c12)CCc1sccc1-3 8411738 YFYXXIMEMKQKBA-UHFFFAOYSA-N 473.022 7.257 0 40 JKAB COc1cccc(CSc2nc(-c3ccccc3F)nc3c2Cc2c(CO)cnc(C)c2O3)c1 8589104 NGXUVEATPVGACB-UHFFFAOYSA-N 475.545 5.476 0 40 JKAB COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccc(F)cc3)C[C@H]21 8717745 AFCWOZSDBTXAMO-RUZDIDTESA-N 457.549 5.370 0 40 JKAB CCn1cc(/C=C2\N=C(c3ccccc3Cl)N(CCc3c[nH]c4ccccc34)C2=O)c2ccccc21 8771526 XMXGLIXVXOYKEP-PKAZHMFMSA-N 493.010 6.669 0 40 JKAB Cc1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cccc1-c1nc2ncccc2o1 8835239 ZODNVERLCVMOHW-UHFFFAOYSA-N 494.576 5.904 0 40 JKAB Cc1ccc(O)c(-c2cc(C(=O)Nc3c(C(=O)c4ccc(Cl)cc4)oc4ccccc34)n[nH]2)c1 8845460 IKZITXUWILUYPU-UHFFFAOYSA-N 471.900 5.974 0 40 JKAB COc1ccc(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl 8871001 DXUNVGPAIYEEBZ-UHFFFAOYSA-N 489.384 5.798 0 40 JKAB CC[C@@H](C)c1ccc2c(c1)OCCOCCOc1ccc([C@H](C)CC)cc1OCCOCCO2 8892794 OOJUGIGBZALQEV-FGZHOGPDSA-N 472.622 5.976 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Br)cc3Cl)o2)cc1Cl 8895340 BHCIHGORUDREFA-UHFFFAOYSA-N 484.202 6.451 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccccc4F)cc3n2)cc1 8920710 YFQQMYAZVXCNBM-UHFFFAOYSA-N 481.984 5.682 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nn(-c2ccc(Cl)cc2)c(=S)s1 8943532 FSLOKZVGNPPUSQ-JTQLQIEISA-N 472.444 6.098 0 40 JKAB COc1c2c(cc3c1[C@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)N(C)CC3)OCO2 8964462 RXLGJHRPYZIAAS-VSDWSMLSSA-N 465.634 5.590 0 40 JKAB biogenic Cc1cccc(CN2CCC(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2)c1 9063041 PYPPLMNLTRIWHA-JOCHJYFZSA-N 455.602 5.337 0 40 JKAB COc1ccc(NC(=O)C2CCN(Cc3c(-c4ccc(Cl)cc4)n(C)c4ccccc34)CC2)cc1 9096431 LIYBHRMRMHPGMT-UHFFFAOYSA-N 488.031 6.358 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N1CCc2ccccc2C1 9220833 ZKJXIENKOCUHHL-LJQANCHMSA-N 488.588 5.051 0 40 JKAB O=C(CSc1nnc(NC(=O)NC2CCCCC2)s1)Nc1cc(C(F)(F)F)ccc1Cl 9324145 BMVMPJBVEQWIAV-UHFFFAOYSA-N 493.964 5.395 0 40 JKAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9354578 YUVLJBZRFAUYRV-UHFFFAOYSA-N 463.584 5.000 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 9355983 HNDVFXMNEMMRSS-OAQYLSRUSA-N 480.895 5.978 0 40 JKAB FC(F)Oc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)cc1 9357008 IOGFOCZGSRLWIU-RUZDIDTESA-N 475.539 5.824 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](Sc1nnc(-c2ccc(OC)cc2)o1)c1ccccc1 9463513 RAZOYUKYSMQCTM-QFIPXVFZSA-N 461.543 5.616 0 40 JKAB Cc1ccc(NC(=O)CSc2ncnc3c2sc2nc(C)c4c(c23)CC(C)(C)OC4)cc1 9540992 PTRTXMXUOVRROF-UHFFFAOYSA-N 464.616 5.438 0 40 JKAB CCOc1ccc(Nc2nc(NCc3ccccc3Cl)nc3c2cnn3-c2ccccc2)cc1 9573573 JCKZUFSZRXVASR-UHFFFAOYSA-N 470.964 6.223 0 40 JKAB COc1cc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)cc(OC)c1OC 9599982 YDNOVUDACUWIPG-UHFFFAOYSA-N 486.402 5.415 0 40 JKAB CCCN(C(=O)Nc1ccc(C)c(Cl)c1)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9607007 HJBMYXMWIXATRK-UHFFFAOYSA-N 468.066 8.268 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)ccc1OCc1cccs1 9740579 JMDFTELBZFPJGA-MHECFPHRSA-N 450.560 5.081 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1cccc(Cl)c1 9858959 ZYJQIEIKYOGYRY-UHFFFAOYSA-N 467.974 5.243 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3cccc4cccnc34)ccc2Cl)c(C)c1 9957176 SEWKDDYJGNCOFZ-UHFFFAOYSA-N 495.988 5.323 0 40 JKAB CCCCN1C(=O)[C@@](O)(CC(=O)c2c(C)cc(C(C)(C)C)cc2C)c2cc(Br)ccc21 10058815 XUSSCDWTUXVTEB-AREMUKBSSA-N 486.450 5.971 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CCC[C@H](C)C2)cc1 10541468 RDRGZLJTLCXOFJ-QFIPXVFZSA-N 462.615 5.263 0 40 JKAB Cc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)CCCS(=O)(=O)Cc3ccccc3)nc12 10688772 CJFWNNZLWBOUND-UHFFFAOYSA-N 493.654 5.237 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 10693587 HRSBVZQKLWKECG-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB COc1ccc(CCNC(=O)CCc2c(C)c3cc4c(C(C)(C)C)coc4c(C)c3oc2=O)cc1 11867412 WSNJBSFFFAYJKA-UHFFFAOYSA-N 475.585 5.754 0 40 JKAB C[C@H]1C[C@H]1c1ccc(CCC(=O)Nc2ccc(NC(=O)CCc3ccc([C@H]4C[C@H]4C)o3)cc2)o1 12284779 FYAKIZVYYGFMMM-ZJYDQZTPSA-N 460.574 6.262 0 40 JKAB CCOc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(Br)cc4)c3C)c(C)o2)cc1 12415643 XHUISTBCPVJRQN-UHFFFAOYSA-N 497.349 5.057 0 40 JKAB Cc1ccc(-c2csc(-n3nc(C)cc3NC(=O)C(=O)c3c(C)[nH]c4ccccc34)n2)cc1 12441935 QNRUHGNEQAZGPH-UHFFFAOYSA-N 455.543 5.224 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2cc(C)ccc2C)cc1 12473970 ZJLVOEJBWWEVRF-UHFFFAOYSA-N 492.048 6.189 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N[C@@H]1CCCc2ccccc21 12631591 GAUZFUHZPDLMLK-HSZRJFAPSA-N 452.583 5.492 0 40 JKAB O=C(Cn1nc(-c2ccc(NC(=O)c3ccccc3F)cc2)nc1-c1ccccc1)NC1CCCCC1 12712199 FJVOMKNEKKJXEO-UHFFFAOYSA-N 497.574 5.452 0 40 JKAB O=C(NCc1ccccc1)c1cccc(OCc2nnc(-c3ccc(Br)s3)o2)c1 12788600 CSZADDLOBQXORL-UHFFFAOYSA-N 470.348 5.070 0 40 JKAB CC[C@@H](NCC(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1)c1ccc(Br)cc1 12990571 HNTKHPPXCGCNDF-OAQYLSRUSA-N 496.405 5.389 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3c(C)nn(Cc4ccccc4)c3Cl)ccc2OC)cc1 13114461 YQXYELVTTYEWRK-UHFFFAOYSA-N 461.949 5.830 0 40 JKAB O=C(c1cccs1)c1cc(-c2nc3ccccc3[nH]2)c(-c2cccs2)n2c1nc1ccccc12 13149229 BZOHBCSPEMBPOB-UHFFFAOYSA-N 476.586 7.052 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)s1 13758960 NOBYTPPVMKRPEW-LJQANCHMSA-N 486.380 5.900 0 40 JKAB O=C(COc1ccccc1)Nc1ccc2nc(SCC(=O)Nc3ccccc3F)sc2c1 13880082 JDUVVOBMKJSGBP-UHFFFAOYSA-N 467.547 5.184 0 40 JKAB COc1cc(Br)c(CC(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)cc1OC 14242031 RULNHOSIUYIWBT-UHFFFAOYSA-N 484.350 5.292 0 40 JKAB CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 14270122 ARSHDZSDMUCZHR-VQHVLOKHSA-N 459.354 5.982 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1 14279003 FOJQNZFZFCFYRQ-UHFFFAOYSA-N 476.315 7.279 0 40 JKAB COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2OC)CCCC4)cc1 15911016 OCXNNELLEYBRGZ-UHFFFAOYSA-N 492.622 5.414 0 40 JKAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 15979346 BCXMSWYZOYGLQP-KRWDZBQOSA-N 484.261 5.145 0 40 JKAB COc1cc(CNCCc2ccc(F)cc2)cc(Br)c1OCc1ccc(F)cc1 16195528 QNAYEAGRYZCMNX-UHFFFAOYSA-N 462.334 5.647 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)C(c1ccccc1)c1ccccc1 16477723 OHSYGRFMQZWILA-UHFFFAOYSA-N 479.599 5.919 0 40 JKAB CCOC(=O)[C@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16757944 WVJNBOZEJXNTIA-HNNXBMFYSA-N 482.403 5.894 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3nc(-c4cccc5ccccc45)cs3)c3ccccc3n2)cc1 18195313 MNBQFOKEGLQAHU-UHFFFAOYSA-N 471.585 7.739 0 40 JKAB CC(C)C(NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)C(C)C 20234779 LLURXUDVWNCGPQ-UHFFFAOYSA-N 490.975 5.351 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2c(C)c(Cl)ccc2c1C(=O)NCCCn1ccnc1 20295457 RATZOOGWAAPSOF-UHFFFAOYSA-N 453.373 5.842 0 40 JKAB COc1ccc(CN2COc3c(Cl)cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)cc1 20403816 AKZCOUMOELCSPO-UHFFFAOYSA-N 461.945 5.706 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 20462600 IOQAGTQPAXAKLK-QHCPKHFHSA-N 472.994 5.554 0 40 JKAB Cc1cc(C)cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](c4ccccc4)C(=O)N23)c1 21053036 NBZZTPIQWWFCSE-QHCPKHFHSA-N 454.555 5.007 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3o2)c(C)c1 21595446 JTCWKZZZGWFPRL-RVDMUPIBSA-N 493.588 6.898 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1 21937118 MJGSJPORRVVGAU-XZOQPEGZSA-N 468.582 5.038 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)c(C(F)(F)F)c1 22273675 UAYCFKJGXKKCHL-UHFFFAOYSA-N 498.910 5.556 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 22522985 DYBLFRIEXILZMN-VWLOTQADSA-N 466.603 5.322 0 40 JKAB C[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 22614728 SURFYCCZEJOOJM-QGZVFWFLSA-N 489.567 5.060 0 40 JKAB O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 22746215 AQIOJZGQNQHEPR-UHFFFAOYSA-N 488.440 6.366 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cccc(I)c4)cc3)nc2c1 22755873 VWUDBHLTXIPVSG-OAHLLOKOSA-N 496.348 6.865 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(Cl)cc2Cl)cc1 22757578 JOZMWTQEZZNLLE-UHFFFAOYSA-N 497.205 7.324 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4ccccc4nc3Sc3ccc(C)cc3)C(=O)O2)cc1OC 27572961 MNOKNLHXSFWSQG-HZHRSRAPSA-N 482.561 6.056 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)no2)cc1 27662601 OGWLVPUBKWPLEF-UHFFFAOYSA-N 472.570 5.168 0 40 JKAB COc1ccc(CN(C(=O)c2oc3cc(Br)ccc3c2C)c2ccccn2)cc1OC 27663440 FUZYTMADCDXNKB-UHFFFAOYSA-N 481.346 5.763 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2c(C)cccc2C)c1 28047525 QVPPORHCJOIYBI-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB COc1ccc(NC(=O)c2c(N)n(C(=O)c3ccc(Cl)c(Cl)c3)c3ccccc23)cc1 28535352 SFRJEXXBCDYHSM-UHFFFAOYSA-N 454.313 5.480 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(F)c4)cc3s2)cc1 33000507 ABLGYWMKTMQION-UHFFFAOYSA-N 451.548 5.727 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2nc(-c3ccccc3)cc(N3CCOCC3)c2c1 33292753 GTWJBZVGJQVICT-UHFFFAOYSA-N 482.540 5.154 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1sc2cc(Cl)ccc2c1Cl 33571237 IWMFCLDMJZMYQZ-UHFFFAOYSA-N 457.313 7.408 0 40 JKAB COc1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1 35681700 KNSCCYYAUWTOQS-UHFFFAOYSA-N 488.513 6.770 0 40 JKAB COc1ccc(NC(=O)[C@H](C)S[C@@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 40007517 JJOXBAZFVDUBHK-GJZGRUSLSA-N 465.600 5.482 0 40 JKAB O=C(Cc1csc(-c2ccccc2Cl)n1)NC1CCN(Cc2ccc(F)c(F)c2)CC1 40151760 LJBVADPWEPEBDA-UHFFFAOYSA-N 461.965 5.065 0 40 JKAB Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)C3(c4cccc(Cl)c4)CCCC3)cc2Cl)n1 48365558 GTRHXQPWFJDIIW-GOSISDBHSA-N 499.442 6.457 0 40 JKAB O=C(NCc1ccco1)c1cccc(-n2ccnc2SCC(=O)c2ccccc2Cl)c1 57486282 LTDUTWBCIXXGBQ-UHFFFAOYSA-N 451.935 5.024 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(F)cc3C)nc3ccsc3c2=O)c1 57488327 XINOMENMXHZVMS-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2cccc(C)c2C)nc2ccsc2c1=O 57488901 WRNIZTDESFPREK-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB C[C@H](NC(=O)c1ccccc1SCc1nc2ccccn2c1Br)c1ccccc1 58064854 YHJGHCABCREQJM-INIZCTEOSA-N 466.404 5.880 0 40 JKAB CCC1=C[C@@](C)(CC)Nc2cc(C)c(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21 59500924 RDTRXDBXHUKFLF-MGBGTMOVSA-N 457.661 8.765 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)Nc1ccc(F)c(Cl)c1 67689906 JMPMCOFXIDXNDQ-UHFFFAOYSA-N 477.945 5.169 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1)c1ccc(-c2ccc(Br)cc2)o1 72229913 XVXZLHYLFWOSRF-QHCPKHFHSA-N 482.761 6.697 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)c1ccc2c(c1)-c1ccccc1C2 102229162 YKWRPWZFCKWBRT-HVRNZWLGSA-N 479.414 6.108 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)C(c1nc3ccccc3s1)=C(c1ccccc1)N2 102937598 DUQAFSAJVFIVDN-SANMLTNESA-N 486.600 7.509 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(C)cc1 106707028 FCPBGWUENABPAJ-QQXSKIMKSA-N 473.594 6.518 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)[C@H]1C[C@H]2CC[C@H]1C2 108924847 OAWGIORAXWUGLV-XMDUPGNXSA-N 467.418 5.349 0 40 JKAB CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918210 AGJMWDANXUULDD-FHZFUPAXSA-N 471.682 5.035 0 40 JKAB CCS[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 141134967 RZVKVTBAQRMTEH-OMNZJWBCSA-N 478.654 6.241 0 40 JKAB in-vitro COC(=O)c1sc(C2=NO[C@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2 148876002 POHPDYDMRZZFSZ-GOSISDBHSA-N 482.282 6.052 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC[C@H](C)C4)cc3)cc2)cc1 216294020 GWUQPOQAJUHJCM-NRFANRHFSA-N 477.630 5.280 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 222603756 OTQKAJQEALUGRM-HXUWFJFHSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C)cc1 223176217 AOLBUNUBTUMERA-MOPGFXCFSA-N 459.428 5.022 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 223259847 BFGDFHZJLUMYJN-BKMJKUGQSA-N 460.643 5.334 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1C 223407236 QVUWNKNVFYZSEM-NRFANRHFSA-N 485.049 5.646 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1C 223418798 WCXHJFPMLQWOIN-HXUWFJFHSA-N 485.049 5.722 0 40 JKAB CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223497016 TXZVCKJFFROHKB-NDEPHWFRSA-N 476.592 5.071 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1C 223706078 WOZFEPQDKBAQKI-CUNXSJBXSA-N 490.619 5.376 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)c(C)c3)ccc2Cl)c1 223968546 HZHPPJGAMJNMFD-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(F)cccc1Cl 224065611 GGLKODKCBXLWPQ-SANMLTNESA-N 481.011 5.496 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 224098082 QSQBAYUYTZMHES-VWLOTQADSA-N 479.020 5.194 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cc(C)ccc4C)c3)s2)cc1 224302927 CBZMWNYPLUTPSC-UHFFFAOYSA-N 492.626 5.492 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 224332053 FEFLKXYIDYXFIL-UIOOFZCWSA-N 471.651 6.874 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 224446720 QMAZSFRKZPRYKJ-PKTZIBPZSA-N 484.383 6.965 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1ccccc1Cl 224481942 FELIEHXQIPWMMS-UHFFFAOYSA-N 480.992 5.289 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1COc1ccc(C(C)(C)C)cc1 224521805 ZNVDHMVYAREYAG-UHFFFAOYSA-N 472.412 7.521 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1ccc(Cl)c(C)c1 224549313 MWGVIASLCSOJBL-UHFFFAOYSA-N 490.383 6.549 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 224615825 VJWJFKOFIBBADL-PKTZIBPZSA-N 480.014 6.362 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 224668604 PCVADBJSSDRKJB-HSZRJFAPSA-N 477.070 5.161 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 224700034 WRDQJDDEBWTHMQ-JOCHJYFZSA-N 465.034 5.292 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224807710 ADYYAZXZPLBJPQ-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224836917 UALKYQOKJUINJL-NSOVKSMOSA-N 498.652 5.743 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224868147 BATSPMWAHHCGGS-NDEPHWFRSA-N 472.604 5.376 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)cc1 224944365 FDFIHXZKSSYDGW-UHFFFAOYSA-N 491.341 6.200 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(Cl)c1 224947215 ZHWCVHJOLVAKNE-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1Cl 224973319 JKRLHMNSARRZSR-XZOQPEGZSA-N 453.011 5.837 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224987383 GEJAVFQSWGGWBM-LJAQVGFWSA-N 486.631 5.684 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1 225025664 SFIHIUARDGBVQO-HSZRJFAPSA-N 487.438 5.084 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225039038 FCZZRRDAKQBRPE-SVBPBHIXSA-N 467.642 5.655 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 225113372 AARCZYZBENEXEQ-FQEVSTJZSA-N 485.049 5.592 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 225138526 PLGAOZICDIUGDA-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)cc1C 225164824 FTPOIXWYAMQRRT-IZLXSDGUSA-N 495.652 6.015 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 225182749 XHEFFQPIBRBLBQ-XMMPIXPASA-N 491.072 5.969 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 225189576 BVNOWVSRYRQEGO-VWLOTQADSA-N 470.654 5.624 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 225228778 RHUXBFIQYVENSF-FQEVSTJZSA-N 495.461 5.869 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl 225231395 NEGKATXVGDKYFJ-HNNXBMFYSA-N 483.809 5.118 0 40 JKAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 225244730 NAWPDBIFLKQFGH-JOCHJYFZSA-N 488.993 5.324 0 40 JKAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)c3cc(OC)cc(OC)c3)cs2)cc1 225250481 QLJKACFXRKFGEM-CIAFOILYSA-N 469.588 5.100 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1 225250742 FVSUTDGVMQCVJO-IRXDYDNUSA-N 497.488 5.567 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 225282615 CEICLGRQWOYAPA-GDLZYMKVSA-N 494.635 5.775 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225342042 JERRYGNIZAMZCH-IAGOWNOFSA-N 493.431 5.029 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)o2)cc1 225354898 GEBJTBNHAWVFHS-IZLXSDGUSA-N 499.636 6.705 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)c1 225651613 OJJXESWCARETPC-SVBPBHIXSA-N 481.625 5.182 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 225751913 WRVCYGMEBDZIPR-HYBUGGRVSA-N 456.652 5.208 0 40 JKAB COc1ccc([C@H]2CC(c3c(-c4ccccc4)c4ccc(C)cc4[nH]c3=O)=NN2C(C)=O)c(OC)c1 226780211 VYSYUQJDENORQZ-RUZDIDTESA-N 481.552 5.218 0 40 JKAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCC[C@@H]5CCCC[C@H]54)nc23)c1 245237517 LPLRCMBVUMISMH-NZQKXSOJSA-N 473.646 5.398 0 40 JKAB Cc1ccc(N2[C@H](c3ccc(Cl)cc3)Oc3c(ccc4ccccc34)[C@H]2c2ccc(Cl)cc2)cc1 248113638 ONWHVQIDBHBKFS-VEEOACQBSA-N 496.437 9.142 0 40 JKAB O=C(c1ccccc1Cn1cccn1)N1CCC[C@@H](c2cccc(Cc3ccccc3F)n2)C1 257203231 APDSEEURZFODFK-HSZRJFAPSA-N 454.549 5.076 0 40 JKAB CC(C)CCC[C@@]1(C)Oc2ccccc2[C@H]2OC[C@@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21 257207019 BFZDEUFPPUNXTI-QJGCUMMJSA-N 457.655 6.759 0 40 JKAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCn3ccnc3C)cc2)CC1 257210497 BUXOPCUCMJPRBR-NDEPHWFRSA-N 481.612 5.250 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(C(=O)c2cccc(Cl)c2)C1 257212662 CEJXRXYNUBGNBO-LJAQVGFWSA-N 491.031 5.690 0 40 JKAB CC(C)Oc1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)c1 257215887 CSBDRMCUVRCBBJ-HVCNVCAESA-N 481.040 5.904 0 40 JKAB CC[C@H](C(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1)c1ccccc1 257272569 NCXJKSZUTFSNHQ-LITSAYRRSA-N 497.079 5.924 0 40 JKAB O=C(O)CCN(CCc1cccc(Cl)c1)C(=O)c1ccc(OCc2ccccc2F)cc1 257305765 SRLPHXZASGQGCV-UHFFFAOYSA-N 455.913 5.218 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cccc(Cl)c2)Cc2ccc3[nH]ccc3c2)C1 257341391 ZKDKNBHSASSXIT-KAYWLYCHSA-N 490.003 5.205 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccc(Cl)cc2)cc1 260830767 HJDABMQCDRZBKE-HXUWFJFHSA-N 497.060 5.600 0 40 JKAB COc1ccc(C)cc1N(CC(=O)N[C@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccccc1 260922493 GVFCCKDDWBTQCD-JOCHJYFZSA-N 480.630 5.002 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3cc(Cl)ccc3C)c(Br)c2)cc1C 408554776 FLEUFFXNKFROPD-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408557064 MSCQQYQLXJTTSV-UHFFFAOYSA-N 479.791 6.593 0 40 JKAB COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c(OC)cc1Cl 408625470 VGUXLUVTOWILQV-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB CCn1c(S/C(=C\c2ccc(Br)s2)C(=O)O)nnc1-c1ccc(Cl)cc1 408631545 FMBWGYOYNQLOBA-LCYFTJDESA-N 470.801 5.660 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2cccc(Cl)c2)c1 408699282 VYVPSPYEFLCTLP-UHFFFAOYSA-N 480.351 5.898 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccccc2F)nc1-c1ccc(Br)cc1 408699561 UUJAEYBTLIIEPA-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408703682 GFKNMUXESSHIHO-XMMPIXPASA-N 487.408 6.029 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408705152 YXTRGNLXOLHFJK-VWLOTQADSA-N 450.991 5.983 0 40 JKAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C(=O)Oc4c(ccc5ccccc45)C3=C[C@H](c3ccccc3)[C@@H]2C1=O 408733660 ZHBRYBCNTKJFGA-COMWGTSQSA-N 485.539 5.670 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)S2)cc1 408780518 CPSVTVFBHSZIRC-RISWYLRJSA-N 481.017 6.090 0 40 JKAB O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl 408837899 ANUZWCYFWSCLPP-ORZQUIQWSA-N 485.948 6.784 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)cc1 409074687 UQNVTMPVZPNUKR-HMAPJEAMSA-N 477.973 5.331 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccc(F)cc2)cc1 409114220 DRLUKHWGPGPGKM-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 409150199 AUTLSQJUFXCVRH-FMCGGJTJSA-N 490.537 5.031 0 40 JKAB O=C1S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C(=O)N1Cc1ccccc1F 409182717 OEZRLPXRWDZTAF-RQZCQDPDSA-N 459.861 5.437 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C2CCCCC2)c(C)c1 409367093 FAAXEQCYPJMFAI-UHFFFAOYSA-N 463.043 5.536 0 40 JKAB COC1CCC(Cc2cccc(-c3cccc4cccnc34)c2)(C(=O)NC2CCN(C)CC2)CC1 585263091 JOSKJZPRJPSIDG-UHFFFAOYSA-N 471.645 5.230 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(Cl)c(C)cc2OCC(=O)O)cc1-c1cccc(F)c1 585264474 DJTHDLJDSIJVGA-UHFFFAOYSA-N 480.923 5.838 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccccc3Cl)ccc2O1 585267743 QDRKGDVOLGMAAY-MHZLTWQESA-N 498.406 6.047 0 40 JKAB CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)cc2)CC1 643551941 UESHKGVNLWWUPU-UHFFFAOYSA-N 497.517 5.481 0 40 JKAB CC(C)c1ccc2c(c1)Cc1cccc(c1)CN(C(=O)c1c(F)cccc1F)CCOCCO2 643565213 UZSBTDQVLCTOSY-UHFFFAOYSA-N 465.540 5.730 0 40 JKAB Cc1ccc(CN2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)c(C)c1 643579130 RCLXFGJAAPFXPN-NDEPHWFRSA-N 476.705 6.222 0 40 JKAB CC(C)(C)[S@@](=O)N[C@@H](c1ccccc1)c1ccccc1P(C1CCCCC1)C1CCCCC1 1857795047 IPTFAEDQOSFDCK-QPQHGXMVSA-N 483.702 7.600 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 865657 COQHLNPLPBLQSK-CVEARBPZSA-N 497.290 5.375 0 40 JKAB O=C(CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1)Nc1ccccc1Cl 869018 RJRJPSPRWGBQLI-UHFFFAOYSA-N 484.412 5.917 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1cc(C)nc(SCC(=O)c2ccccc2)n1 872702 QRCFRUKHZVJEIP-UHFFFAOYSA-N 474.007 5.153 0 40 JKAB Cc1cc2cc(CN(Cc3cccnc3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1C 878805 ZCKNCIDCQVAZJL-FQEVSTJZSA-N 456.615 5.178 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C2CCCCC2)cc1 883142 PMZYSYDLRKBJFL-UHFFFAOYSA-N 465.619 5.467 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C(=O)NCc4cccc(C(F)(F)F)c4)c3N2)cc1 900634 ZNHLHKRILYRFOA-RTBURBONSA-N 464.438 5.503 0 40 JKAB O=C(NCCc1ccccc1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 999588 AXHPMGZJENLACM-MOPGFXCFSA-N 493.327 5.278 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 1107052 NRRMHIJCMYZLNG-UHFFFAOYSA-N 453.489 6.289 0 40 JKAB COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1ccccc1-c1ccccc1 1353721 JIEVZKSMSPPGNJ-UHFFFAOYSA-N 467.500 5.663 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1)c1ccc2c(c1)OCO2 1354642 UQSVXHANMOFZLO-UHFFFAOYSA-N 487.512 5.133 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 1364929 GPDXZSCEMUVXHI-HHHXNRCGSA-N 492.616 5.856 0 40 JKAB Cc1ccc(NC(=O)OC[C@@H](COc2ccc(Cl)cc2)OC(=O)Nc2ccc(C)cc2)cc1 1624574 YSBRQTZWSCEGIV-HSZRJFAPSA-N 468.937 6.202 0 40 JKAB CCCN(CCC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 1895603 WVBCDMFQGLYDCK-UHFFFAOYSA-N 455.649 5.067 0 40 JKAB CCC(=O)N(CC[C@H](c1ccc(C)cc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC)cc1 1901833 LHXUJVWEFRBMGF-GDLZYMKVSA-N 459.630 6.752 0 40 JKAB biogenic COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)c(-c2nc3cc(C)c(C)cc3o2)c1 2056918 FKTRIOCWBIVDSM-UHFFFAOYSA-N 456.929 7.179 0 40 JKAB CCOC(=O)c1c(CSc2ccccc2)n(-c2ccccc2)c2cc(Br)c(O)cc12 2075441 FVTGZKFQXJFETF-UHFFFAOYSA-N 482.399 6.568 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3scc(-c4ccccc4)c3C(=O)OC)c3ccccc3n2)cc1 2085956 ZWNCGSOKUXINKY-UHFFFAOYSA-N 492.600 7.232 0 40 JKAB COc1cc(OC)c(NC(=O)CCc2c(C)c3cc4c(C)c(C)oc4cc3oc2=O)cc1Cl 2149185 ZSUASGJKRLTFRH-UHFFFAOYSA-N 469.921 5.706 0 40 JKAB biogenic O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccccc1F 2214783 YHRGSRKWHGMDAY-UHFFFAOYSA-N 486.322 5.229 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2ccc(F)cc2)cc1 2248992 LYTUEZCXSMSJFD-BJKOFHAPSA-N 472.545 5.329 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(-c3nc4cc(C)c(C)cc4o3)c2C)cc(OCC)c1OCC 2313871 FNVDIMVEZGECPB-UHFFFAOYSA-N 488.584 6.868 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)Nc1ccccc1C(F)(F)F 2337830 VYFBPQJSWDPUHA-UHFFFAOYSA-N 488.491 5.248 0 40 JKAB CCc1ccc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 2339027 ADTYCNUKYNPXRU-HHHXNRCGSA-N 497.591 5.777 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3 2359195 WDWBNPVNVIFMNC-UHFFFAOYSA-N 493.654 5.580 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2c(C)cccc2C)n1-c1ccc(Cl)cc1 2450300 DJDKWDPDESRDTJ-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB O=c1c2c3c(sc2n(Cc2ccc(Cl)cc2)c(=O)n1-c1ccc(Cl)cc1)CCCCC3 2686472 DOYBHJMOBYIHCW-UHFFFAOYSA-N 471.409 5.838 0 40 JKAB Fc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc32)cc1 2714036 HOTXTYFGBGAPFW-UHFFFAOYSA-N 483.978 6.207 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc(C)c1CC 2740342 ILRLKSFKEXKEDR-UHFFFAOYSA-N 458.583 6.572 0 40 JKAB Cc1ccc(C)c(NC(=O)CSC2=N/C(=C/c3cccs3)C(=O)N2C2CCCCC2)c1 2786007 LCNKUIBVTBBDOC-KGENOOAVSA-N 453.633 5.609 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2cc(C(F)(F)F)cn(Cc3c(Cl)cccc3Cl)c2=O)cc1 3041395 ODVUXQRUQNBHRD-UHFFFAOYSA-N 499.316 6.262 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccccc2[C@@H]2NN=C(c3cccc4ccccc34)S2)cc1 3096144 UKPYEPCVAXXFQA-RUZDIDTESA-N 460.580 5.613 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1sccc1OCc1cccc(C(F)(F)F)c1 3134844 SLDVZAKYJIHLHS-UHFFFAOYSA-N 456.283 6.361 0 40 JKAB Cc1cc(I)ccc1NC(=O)COC(=O)c1sc2ccccc2c1Cl 3235826 DKVSXWFUGLMXJZ-UHFFFAOYSA-N 485.730 5.263 0 40 JKAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1cc(Cl)cc(Cl)c1 3239031 GJLDMNILLGULPM-UHFFFAOYSA-N 473.381 6.168 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)cc12 3242149 XSOPHUWDCPWUPL-UHFFFAOYSA-N 485.638 5.663 0 40 JKAB COc1cccc(NC(=O)[C@H](OC(=O)CCC(=O)c2ccc(Cl)cc2)c2ccccc2)c1 3292145 SFVCKNKWISKCQL-XMMPIXPASA-N 451.906 5.235 0 40 JKAB O=C(COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)c1ccc(F)cc1 3318891 JYLAPNBTBUMAOJ-UHFFFAOYSA-N 464.290 5.843 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCC3)Nc1ccccc1Cl 3325370 DUQHZRZVGKNYNV-UHFFFAOYSA-N 460.024 5.446 0 40 JKAB Cc1nc2ccccn2c1-c1nc(-c2cc(Br)ccc2Cl)c(C(=O)C(C)(C)C)s1 3329200 HPSJQZLLHJEOCR-UHFFFAOYSA-N 488.838 7.078 0 40 JKAB Cc1cccc(N2C[C@H](C(=O)N(Cc3ccccc3)c3nc4c(C)c(C)ccc4s3)CC2=O)c1C 3405949 IUSVZVFUBFUHBN-HSZRJFAPSA-N 483.637 6.116 0 40 JKAB Cc1ccc(C)c(-n2c(SCc3cccc(C(F)(F)F)c3)nnc2-c2ccccc2Cl)c1 3411942 MFZKOFLWCOQRAK-UHFFFAOYSA-N 473.951 7.516 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)Cc2nonc2C(C)(C)[C@@H]1CC3 5004491 QZPOCNRXNVNMQU-KCGKHLQASA-N 452.727 8.295 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2cccc(Cl)c2)cc1 6245421 FUENZVDSINWSRC-UHFFFAOYSA-N 498.439 6.225 0 40 JKAB O=C(C1=NN(c2ccc(Cl)cc2)[C@@]2(SCC(=O)N2c2ccccc2)S1)c1cccs1 8438056 BHLMKZPXXFJUNX-NRFANRHFSA-N 472.016 5.542 0 40 JKAB C[C@H](OC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1)C(=O)c1ccccc1 8450250 MQNRRPAUPSMOKU-HNNXBMFYSA-N 452.304 5.130 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CCOc2cccc(C)c2)CC1=O 8755706 OUOQHZBAVFSLNY-IBGZPJMESA-N 475.976 5.606 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccn2c(-c3ccc(Cl)c(Cl)c3)cnc12 8782001 VRFNYZQEPBVQAR-UHFFFAOYSA-N 465.262 6.971 0 40 JKAB CC(C)(C)c1ccc(-c2nn(CN3CC[C@H](c4ccccc4)C3)c(=S)n2-c2ccccc2)cc1 8815705 KVIXHHOJDBTBOJ-DEOSSOPVSA-N 468.670 6.815 0 40 JKAB Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc3c(c(-c4cccs4)c12)CCCC3 8818360 FIDVIAZZUWPXSG-UHFFFAOYSA-N 484.444 6.501 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)sc2c1CCCC2 8828077 CHWVZEQNUXTPBN-NRFANRHFSA-N 475.566 5.510 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cc(Cl)cc(Cl)c1 8833297 JALUWMHQUOAHKA-DUXPYHPUSA-N 486.207 7.087 0 40 JKAB COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)ccc1OCC(C)C 8845320 NYUKICTWULXERX-HHHXNRCGSA-N 493.604 5.186 0 40 JKAB COc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CC(C)C)cc1Br 8854010 LLVIFDPXTASCJA-QOMWVZHYSA-N 485.369 6.895 0 40 JKAB Cc1cc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)ccc1Cl 8871496 KLMFGFDHJZYUBP-FQEVSTJZSA-N 459.977 5.988 0 40 JKAB Cc1c(C)c(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)c(C)c1C 8922094 QSRAYCJWLLBKJY-MUUNZHRXSA-N 461.989 5.890 0 40 JKAB Cc1cc2oc(=O)c(CC(=O)Nc3ccc4c(c3)OCCO4)c(C)c2c2occ(C(C)(C)C)c12 8992107 PEUTWHPOZPZPKP-UHFFFAOYSA-N 461.514 5.406 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@@H](C)C3)cc21 9119247 QIPATOQWYCMSRO-BGYRXZFFSA-N 498.664 5.818 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238359 HDBGOZYIRDSJPA-PMACEKPBSA-N 499.493 5.501 0 40 JKAB Cn1c(-c2ccccc2)c([C@@H]2c3ccccc3C(=O)N2CC(=O)Nc2cccnc2)c2ccccc21 9289223 RSQFXISKUBMBFG-LJAQVGFWSA-N 472.548 5.424 0 40 JKAB O=C(CN1C(=O)N/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C1=O)Nc1ccccc1 9323855 IEQBYVCGKXKUDO-LDADJPATSA-N 469.975 5.084 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 9367696 WUEXPBXWGCATOL-UHFFFAOYSA-N 471.369 6.142 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1OCC 9408966 GHXHKYNJEXWYNF-PPHZAIPVSA-N 491.588 5.084 0 40 JKAB Cc1[nH]nc(-c2ccc(OCc3ccccc3)cc2O)c1Oc1ccccc1Br 9410130 SLQJYLIJEOBFLG-UHFFFAOYSA-N 451.320 6.225 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccco1)c1c(ncn3nc(-c4ccncc4)nc13)O2 9448688 WWDCTTNXTPKNSK-FQEVSTJZSA-N 481.903 5.213 0 40 JKAB Cc1ccc(-n2nc(C)c(S(=O)(=O)c3ccccc3)c2OC(=O)[C@@H](C)Oc2ccccc2)c(C)c1 9559087 GQWKWCXHKVKYLC-OAQYLSRUSA-N 490.581 5.003 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)c2nnc(-c3cccs3)o2)nnc1-c1ccc(Cl)cc1 9587493 YLHHDGAYMUANEM-OAHLLOKOSA-N 480.018 6.861 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)N1Cc1ccco1 9667341 XNYJKHSVOGLHMR-SANMLTNESA-N 483.365 6.936 0 40 JKAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 9712168 OSMZXVNLZATQSR-UHFFFAOYSA-N 450.542 5.030 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)Cc4csc(NC(=O)NC5CCCC5)n4)cc3)sc2c1 9785335 NTXXSFMRFNDDGS-UHFFFAOYSA-N 491.642 5.974 0 40 JKAB C[C@@H](NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 9847511 LTABCMXZUGFXDF-ZIAGYGMSSA-N 496.439 5.305 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(OCc3ccccc3F)cc2)n2ncnc2N1 9906896 QFBGGFYYTZKQMD-AREMUKBSSA-N 483.547 5.541 0 40 JKAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1csc(-c2ccc(C)cc2)n1 9949969 NZGDNMGSFWLEDJ-UHFFFAOYSA-N 461.543 5.001 0 40 JKAB CC(C)(C)NC[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 12339493 VBMYXYXSKXYBKK-CQSZACIVSA-N 454.206 5.069 0 40 JKAB CCCc1ccc(OCCn2c(C)c(C(=O)OCc3ccccc3)c3cc(O)c4ccccc4c32)cc1 12411467 LHDWINJHLVHLPL-UHFFFAOYSA-N 493.603 7.197 0 40 JKAB biogenic,in-vitro CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cc(F)c(F)cc2Cl)sc2c1CC[C@H](C)C2 12549240 XQLZYYDLNORIPG-QWRGUYRKSA-N 485.936 5.165 0 40 JKAB Cc1cc(NC(=O)[C@@H](Sc2nccn2-c2ccc(Br)cc2)c2ccccc2)no1 12556707 SGOHVYGTLJEWRX-IBGZPJMESA-N 469.364 5.403 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3c(-c4ccccc4)noc3C)c2)cc1C 12584519 FWJNZQRYLNIMEA-UHFFFAOYSA-N 461.543 5.320 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C[C@H]2CCCO2)cc1 12785575 QCFWDERRBXFAGA-QGZVFWFLSA-N 493.416 5.170 0 40 JKAB CSc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Br)o1 12786100 FHZGTIAJONEEAJ-LLVKDONJSA-N 450.383 5.340 0 40 JKAB O=C(Nc1ccc(C(=O)Nc2cc(Cl)cc(Br)c2OC(F)F)cc1)c1ccccc1 12816516 SCYIWZISXAQTOM-UHFFFAOYSA-N 495.707 6.209 0 40 JKAB Cc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1ccc(-c2ccc(Cl)cc2)cc1 12834099 WDDVMHCWSNIZJF-UHFFFAOYSA-N 459.977 6.058 0 40 JKAB CC(C)c1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(C(C)C)cc3)C2O)cc1 12856551 JBRSKCVIBUOUOV-GFTXTJKWSA-N 451.654 7.277 0 40 JKAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)NCc2ccccc2CN2CCCC2)cc1 12858678 OHLRFVIODQUPQO-UHFFFAOYSA-N 485.603 5.827 0 40 JKAB CN(CC(=O)Nc1ccccc1Cl)Cn1nc(Nc2ccccc2Cl)sc1=S 12944219 KUTJNCUQGIKBSZ-UHFFFAOYSA-N 454.408 5.252 0 40 JKAB CC(=O)N(c1nc(CSc2nnnn2-c2cccc(C)c2C)cs1)c1c(C)cc(C)cc1Cl 13028753 NFVSOQNUDQRQMD-UHFFFAOYSA-N 499.065 5.983 0 40 JKAB CC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 13096212 VLNGKXHCTRMWTM-UHFFFAOYSA-N 472.651 5.347 0 40 JKAB c1ccc(CN2CCN(c3nc(CSc4ccccc4)nc4sc5c(c34)CCCC5)CC2)cc1 13149695 JZDORMINJLRDPW-UHFFFAOYSA-N 486.710 6.185 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 13498340 BRPYHXAXYHHAMH-VWLOTQADSA-N 467.034 5.773 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 13498345 OXQFDFYVKNRQMV-AREMUKBSSA-N 462.615 5.128 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499431 ZDJRBDRKNFWPQY-RUZDIDTESA-N 490.627 5.569 0 40 JKAB O=C(CSc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)Nc1cc(Cl)ccc1Cl 13579724 YXRVNCQIXVLJSY-IAGOWNOFSA-N 461.370 5.180 0 40 JKAB CC(C)N1C(=O)[C@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 13635357 QFOCMVDHSJSCDT-NDEPHWFRSA-N 456.590 5.067 0 40 JKAB COc1ccc(-c2nc(/N=c3\cc(-c4ccc(SC)cc4)oc4ccccc34)sc2C)cc1 13691316 SNMPDXCVMTTXPK-WEMUOSSPSA-N 470.619 7.495 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c(Cl)cc1OCC(=O)OC 13915105 OWCSRHYPBHDGIE-GIJQJNRQSA-N 482.341 5.185 0 40 JKAB COc1ccc(-c2nn(-c3cc(Cl)ccc3Cl)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 13960710 BEOSPCJQCZLCFH-UHFFFAOYSA-N 499.394 6.856 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C 14272091 ZZBMNAVJIJOJLL-FMIVXFBMSA-N 462.347 5.961 0 40 JKAB O=C(CSc1ccc2c(c1)OCCO2)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F 14729149 OTLQCQVDWHUJEP-UHFFFAOYSA-N 478.448 5.053 0 40 JKAB O=C(/C=C/c1cccs1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1 15881793 JZONEQBWOYACHT-SOFGYWHQSA-N 456.390 5.762 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 16293478 CALUCMRUKFKWPX-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CC(C)(C)c1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2ccc(C(F)(F)F)cc2)n1 16323324 FXEBGHJRYNDBII-UHFFFAOYSA-N 458.875 5.756 0 40 JKAB Cc1cccc(-n2c(CSc3ccccc3)nn(CC(=O)Nc3ccccc3C)c2=S)c1 16768719 OKAOWGMAYADXCX-UHFFFAOYSA-N 460.628 5.951 0 40 JKAB CCOc1ccc(NC(=O)Cn2nc(-c3ccccc3)n(-c3cc(C)ccc3C)c2=S)cc1 16769764 PTSZOLTYHDVELV-UHFFFAOYSA-N 458.587 5.725 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4cccc(C)c4)no3)nc3ccsc3c2=O)cc1 16843026 FIZWSIMMGKQNQF-UHFFFAOYSA-N 476.583 5.497 0 40 JKAB C[C@@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)CCC2 16920040 CNVLECUWISMTSP-HZPDHXFCSA-N 470.042 5.151 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 19947418 NRYWZUMCYWMBOG-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB Cc1ccc(C)c(N2CCN([C@@H](c3ccc4ncccc4c3)c3nnnn3C3CCCCC3)CC2)c1 20098445 NTNWWGYIIJQCBX-NDEPHWFRSA-N 481.648 5.255 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2cccc(Cl)c2C)cc1 20110812 ZVJAUPRGNRMCMY-XMMPIXPASA-N 483.033 5.346 0 40 JKAB CCOc1ccc2nc(NC(=O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)sc2c1 20374955 HYJAXCKUYDADFH-UHFFFAOYSA-N 486.641 5.041 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)nnc2c1-c1ccc(Cl)cc1 20633755 NFHBNFSDUBNQBV-UHFFFAOYSA-N 459.859 5.587 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1cccc(OCCC(C)C)c1 20672466 UONVCVBUFFOKCX-MUUNZHRXSA-N 481.596 6.451 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2cccc(OC)c2OC)cc1 20970202 QCVVSLYMAIUJFU-RUZDIDTESA-N 468.557 5.544 0 40 JKAB S=c1[nH]nc(-c2ccncc2)n1NCc1cc(Cl)ccc1OCc1ccccc1Cl 22111069 GSMFAVPEWAQOEE-UHFFFAOYSA-N 458.374 5.632 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccc(Cl)cc2C)cc1 22277510 UHBSPNDICVFVIA-UHFFFAOYSA-N 479.001 5.944 0 40 JKAB CCCCOc1ccc(NC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1 22503794 GQRVOYUMCOFJAA-UHFFFAOYSA-N 497.592 5.790 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3nc(-c4ccccc4)cs3)n2)cc1OC 22820658 XUJTXAPKFFNWBJ-UHFFFAOYSA-N 499.592 6.364 0 40 JKAB Oc1c([C@H](c2ccccc2F)N2CCC(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22852117 TZXNTVVUAUHPPH-QHCPKHFHSA-N 488.588 5.940 0 40 JKAB COc1ccc(-c2noc(CSc3nc4cc(-c5ccccc5)sc4c(=O)n3C)n2)cc1OC 23127074 VHUOGMMPLSWNKI-UHFFFAOYSA-N 492.582 5.022 0 40 JKAB CCOc1cc(NC(=O)c2ccc(C(F)(F)F)nc2C)c(OCC)cc1NC(=O)c1ccccc1 24640003 FULPGWBBTOYVPG-UHFFFAOYSA-N 487.478 5.711 0 40 JKAB C[C@H](NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1)c1ccccc1 28209051 CAPGLBSGXCNNFY-INIZCTEOSA-N 468.575 5.357 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 30836529 RXKFWNJHRYORKH-UHFFFAOYSA-N 488.009 5.509 0 40 JKAB CCCCCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116680 OFYLBEKTDWGHJK-UHFFFAOYSA-N 462.369 5.356 0 40 JKAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cc(Br)ccc1Cl 32127094 CXUAOICYQGHYGU-UHFFFAOYSA-N 462.760 5.138 0 40 JKAB C[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc(OC(F)F)c(Cl)c1 32810296 JFHSCWWGMQKAEP-HNNXBMFYSA-N 498.917 5.421 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(Cl)cc2)cc1 32954375 PVSSEBOGXBFZML-UHFFFAOYSA-N 492.000 5.226 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(OC)cc3)cc(OCC(=O)Nc3ccccc3)c2c1 32985706 JIJLFJQBZNIVIP-UHFFFAOYSA-N 456.498 5.105 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(C)ccc3n2)c(Cl)c1 33026471 QNKDKXDATNRJKZ-UHFFFAOYSA-N 464.978 5.901 0 40 JKAB Cc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3n2)c(C)c1 33087735 MXRUBOPBHZPEBU-UHFFFAOYSA-N 497.686 5.311 0 40 JKAB O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S 35039575 QYLKXWOHZXRVHF-HYARGMPZSA-N 495.025 5.394 0 40 JKAB Cc1cc2nc(CSc3ccc(NC(=O)Nc4ccc(C)c(Cl)c4)cc3)cc(=O)n2o1 41089712 UIHIAMYIIYTQBS-UHFFFAOYSA-N 454.939 5.494 0 40 JKAB COc1ccc(CCC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(C(C)C)cc4)c3)cc2)cc1 49422068 VSGJYGVXAGZHFE-UHFFFAOYSA-N 496.611 5.887 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1 51357619 DWQTVEBFPFTICT-UHFFFAOYSA-N 488.371 5.622 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(OC)c(OC)cc2OC)cc1Cl 72332651 OBTAUIXREBEHBA-KDYSTLNUSA-N 494.975 6.007 0 40 JKAB c1ccc(-c2occ3ccc([C@@H]4Nc5ccccc5C(c5ccccc5)(c5ccccc5)O4)cc23)cc1 96306110 QJJYHQYLFJAAIS-MGBGTMOVSA-N 479.579 8.533 0 40 JKAB COCCCn1c(-c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)cs/c1=N\c1ccccc1 101229304 OUEVYXVLNURJFE-KBJWBXEOSA-N 499.702 5.152 0 40 JKAB COc1ccc(C(C2C(=O)CC3(CCCCC3)CC2=O)C2C(=O)CC3(CCCCC3)CC2=O)cc1 102371179 ZSMHMVIFVCLAKQ-UHFFFAOYSA-N 478.629 5.776 0 40 JKAB Fc1ccc(Cn2c(-c3ccc(OC(F)F)cc3)cs/c2=N/c2ccccc2Cl)cc1 102962692 QAOLZSHKJHFAPB-WEMUOSSPSA-N 460.908 6.891 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13c4c(OC)ccc(OC)c4[C@@H](C[C@@H]12)[C@H](C(C)C)[C@@H]3O 105367869 DLBTTXKMLBYQCR-HNCSRYJASA-N 470.650 5.471 0 40 JKAB COc1cc(C(=S)N2CCCC2)c(Br)cc1OCc1ccc(Cl)cc1Cl 107807520 MZKYCXZHIBIQSO-UHFFFAOYSA-N 475.235 6.115 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OCc1ccccc1 215115159 VCHLSSAILSMMCQ-ZMOGYAJESA-N 497.975 6.693 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1Cl 222558754 GJDSUJOMFAPQBB-AOMKIAJQSA-N 465.421 5.267 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222703843 OVSHBSIWTIBEGN-MHZLTWQESA-N 477.048 5.603 0 40 JKAB O=C(NCc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 222861423 FGJRNYVRGJHNLN-HXUWFJFHSA-N 491.440 5.005 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 223065524 NOMCRCJQQYZYQN-MOPGFXCFSA-N 452.982 5.204 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1 223244105 KJJWOJWXQQKIOU-DLBZAZTESA-N 495.458 5.153 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)C 223268236 FIPHLJXBDJOPOA-HHHXNRCGSA-N 472.629 5.273 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccccc1 223376474 AUGVJJSQVDXIIB-DNQXCXABSA-N 479.436 6.352 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 223402378 SVDCBYSVJRHINA-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(F)cc2)cc1 223416986 RGHWZQGPVPFKDY-NRFANRHFSA-N 468.594 5.132 0 40 JKAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223460397 LNRJSYUDHAYAMO-MUUNZHRXSA-N 492.591 5.072 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 223483931 RSVVHLSCYMQJRE-AMGIVPHBSA-N 460.593 5.231 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 223715825 IWIJZZBLMUBISR-JOCHJYFZSA-N 495.516 5.991 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 223751411 BTIYLPYQPALFQQ-FIPFOOKPSA-N 474.620 5.540 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 223977439 XCWUAOBRHPIWEI-OAHLLOKOSA-N 483.823 5.502 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)cc2)S(C)(=O)=O)c1 224069484 XJZSPPYOHYCRJG-UHFFFAOYSA-N 484.577 6.113 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 224322244 REUNCUCCKDYJCF-VWLOTQADSA-N 481.011 5.576 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 224404321 JNFOVZNQKFNFRW-MHZLTWQESA-N 460.593 5.778 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224452003 ALESARAGVHXWDY-MUUNZHRXSA-N 488.647 5.876 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(C)n3C)cc2)cc1 224699303 XVNFUOXIXYFBEF-FTJBHMTQSA-N 454.599 6.006 0 40 JKAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccc(C)cc2)cc1 224699691 UPXCLQZJDNOXRC-KAYWLYCHSA-N 484.625 5.807 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 224764088 OUMOIQIJJKUCBJ-PMERELPUSA-N 478.636 5.937 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 224935240 OPOFLIQWYDIDNE-INIZCTEOSA-N 485.839 5.749 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 224973236 HKBVZRURTIPYAM-UHFFFAOYSA-N 470.594 5.952 0 40 JKAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2CCC(C)CC2)c(Cl)c1 225001579 YZLHSJKDCGBAIL-DQEYMECFSA-N 480.081 5.970 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1C1CCCC1 225010133 GFHYPVOUONQEOX-FCHUYYIVSA-N 457.430 6.094 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 225058215 IOIBWVAYBFQSSP-QHCPKHFHSA-N 457.014 5.284 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 225093660 GJRQQFAMKPNVOH-DLBZAZTESA-N 451.394 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225162069 GJJANUOZUQRROK-IRXDYDNUSA-N 451.007 5.044 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(C)cc1 225342958 KCLLTJNETWFWEA-MHZLTWQESA-N 480.649 5.419 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 225528663 HIHROQLXAGLWAA-DHLKQENFSA-N 454.680 5.567 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 225549723 LTCWOVQVBMOPIV-VWLOTQADSA-N 499.051 5.407 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225549958 WCQNRSKLDRYVHK-GJZUVCINSA-N 499.655 5.611 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 225632410 XQUXDWQTFMIDEF-VGOFRKELSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 225688045 FENDIIADCLIKBB-MBSDFSHPSA-N 493.475 6.020 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br 225713860 HZOQBMAOKDIBGP-QFIPXVFZSA-N 489.454 5.283 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(C)COC(c3ccc(F)cc3)OC2)cc1C(F)(F)F 225954295 NRAPNWRICBPBFP-UHFFFAOYSA-N 455.448 5.570 0 40 JKAB CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCCCc3ccccc3)n2)CC1 225965284 WMIUYNWIWUPNPR-NRFANRHFSA-N 466.699 5.011 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccs2)[C@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)cc1 245242108 ZJMRIKJITQOFAO-YYTZKGGKSA-N 468.669 5.571 0 40 JKAB O=C1Oc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(Cl)cc3)[C@@H]12 245253817 GOJZXZLIRGABBS-KKUMJFAQSA-N 480.792 5.366 0 40 JKAB C[C@H](C[C@H](O)[C@@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]2(C)CC1 256291123 GBJKHDVRXAVITG-CWIJMALVSA-N 472.710 5.840 0 40 JKAB Cc1ccc(C(=O)NS(=O)(=O)c2cccc(Cl)c2C)c(OCc2cccc(Cl)c2)c1 257222802 DUSPIRLVIMSGDO-UHFFFAOYSA-N 464.370 5.308 0 40 JKAB Cc1sc(NC(=O)CN2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccccc3)C2)nc1-c1ccc(F)cc1 257294414 QUAMYIFPHFTBNL-WNCULLNHSA-N 497.636 5.127 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CCCN(C(=O)c3ccccc3F)C2)ccc1Cl 257299217 RPDREDSGRDYOPN-HHHXNRCGSA-N 487.015 5.492 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)C1 260718255 SGEYHMYKRBLJHL-PMACEKPBSA-N 452.672 5.141 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)cc2)cc1 408536141 YHCPEXBHTRSLDB-RMORIDSASA-N 496.009 6.765 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)cc1 408544698 IQOJWFRZCQLRDB-UHFFFAOYSA-N 498.910 5.445 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c(C)n(C)c3ccccc23)C(=O)O)o1 408631182 CNKDPMBYRBDGOS-ODLFYWEKSA-N 455.923 5.417 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)c(C)c2)cc1 408674907 MEEUFAFRMBUSLP-UHFFFAOYSA-N 482.602 5.137 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4CC=C(C)C[C@@H]4C3=O)cc2)cc1 408684915 PVRHZDGVKHVELV-ZEQRLZLVSA-N 474.557 5.132 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2cccc(Cl)c2)c1 408695886 UPXCSCNGIRQXPL-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nn2-c2ccccc2)cc1 408699420 WTOVSKSQMYKWEL-UHFFFAOYSA-N 473.532 5.949 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)cc1 408705322 CBNNGYWRJLIBHE-IBGZPJMESA-N 466.603 5.499 0 40 JKAB COc1ccc(-c2nnc(CN(C)C(=O)c3ccc(OCc4ccccc4Cl)cc3)o2)cc1OC 408714168 KFCPJAOMJOBEKA-UHFFFAOYSA-N 493.947 5.258 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]12 408719294 BSUMRTBQBSLNNQ-OIOCTNRISA-N 475.588 6.019 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Br 408809784 IAGPADHWEVHVCR-YBEGLDIGSA-N 496.766 5.285 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O)Nc1ccccc1F 408936316 PCVYRLAKVFULJI-XKZIYDEJSA-N 480.492 5.219 0 40 JKAB O=C(O)c1ccc(COc2ccccc2/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc1 408959609 BWXKYYVNZSVAQK-XKZIYDEJSA-N 463.486 5.339 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2c(C)cc(C)cc2C)N[C@@H]1c1cccc(Br)c1 408986703 DBGKIEDVXFSASJ-JOCHJYFZSA-N 487.463 6.145 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(CSc2ccccc2)cc1 409028479 NQFTXVHJYPYIII-UHFFFAOYSA-N 462.467 6.949 0 40 JKAB Cc1nnc(SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)n1-c1ccccc1 409103320 GOTWVXSLNKSMHU-UHFFFAOYSA-N 471.302 5.088 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)cc(Cl)c2)c1 409108141 VRCAWZZXFFOVQN-UHFFFAOYSA-N 483.424 6.204 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCc1ccccc1Cl 409110278 AUPWZTHRLVTGFU-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 409118377 PPDCDQLWGREHPX-UHFFFAOYSA-N 477.413 5.698 0 40 JKAB COc1c(Cl)cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1Br 409124369 BLHCOPMDMJDLEG-SFQUDFHCSA-N 466.784 5.780 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2CC)cc1 409163777 XSIKENTZPBVOOM-MRXNPFEDSA-N 459.015 5.693 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1cccc(C(=O)O)c1 409212938 SJZPVGRWCOBWBO-WSDLNYQXSA-N 495.940 5.867 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409252171 CGJRKQGBQGURHE-UHFFFAOYSA-N 483.406 6.013 0 40 JKAB CSc1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 409313407 PUZNHZBIMYKUPU-UHFFFAOYSA-N 461.008 5.204 0 40 JKAB C[C@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)c(Br)c1 409337499 VRYWAZLLROVYOX-LIRRHRJNSA-N 497.817 5.540 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)N1c1ccccc1 409340370 VWALRBIRALZRBO-SANMLTNESA-N 459.376 7.359 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3C(C)C)o2)c1 409348007 OGZSENMXICUSBO-UHFFFAOYSA-N 493.370 5.504 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cccc(Cl)c3)c(OCC)c2)C1=O 409350946 VDDAZZUAEINQCQ-UDWIEESQSA-N 474.966 5.203 0 40 JKAB O=C(CSCc1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 409411585 JVHFESSZOWSOEV-UHFFFAOYSA-N 495.486 5.616 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)c2ccc(Cl)c(N3CCCCC3)c2)Cc2ccccc21 643553263 GSRRHGHFWCGKOO-UHFFFAOYSA-N 482.068 6.290 0 40 JKAB Cc1cnc(Nc2cccc([C@@H]3CN(CC(=O)N(C4CCCCC4)C4CCCCC4)CCO3)n2)s1 2037834772 MVTJUSLWRDXYNC-DEOSSOPVSA-N 497.709 5.457 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccccc1Br 688900 QOBSZOMCRPXVMX-UHFFFAOYSA-N 481.375 5.133 0 40 JKAB C[C@]12C(=O)N(c3ccccc3OC(=O)c3ccco3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 992692 FFSIGGRVYVHUJZ-ZJNPCZJOSA-N 475.500 5.286 0 40 JKAB COc1cccc(C(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)c1 1339578 ZUYXEWGBKRJDHV-UHFFFAOYSA-N 450.589 5.079 0 40 JKAB COc1ccccc1C(=O)Nc1ccccc1SC[C@@H]1CSc2nc3ccccc3c(=O)n21 1406140 COPLGQOUDDXHCV-MRXNPFEDSA-N 475.595 5.097 0 40 JKAB FC(F)(F)c1ccc(C2(c3ccccc3)C=C(c3ccccc3)SC(c3ccccc3)=C2)cc1 1850028 NWGCQJXZGNZWKX-UHFFFAOYSA-N 470.559 8.821 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 1944458 CTEZAHZDUQZJBK-CYBMUJFWSA-N 484.445 6.400 0 40 JKAB O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1cccc(Oc2ccccc2)c1 2031195 UAOABLBNFDJYMJ-UHFFFAOYSA-N 472.338 6.725 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccccc1I 2053472 XBSULHKPXPRHOG-UHFFFAOYSA-N 490.300 6.505 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 2074026 XYDPMVDMUNTJRO-UHFFFAOYSA-N 461.612 5.365 0 40 JKAB CCCCOC(=O)c1ccc(N2COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)cc1 2118070 QEGPKTVTQKNCQI-UHFFFAOYSA-N 483.564 6.006 0 40 JKAB biogenic O=C(COc1ccc(-c2nnc(Nc3cccc4ccccc34)c3ccccc23)cc1)N1CCCCC1 2225633 FXVKCONANJQKLE-UHFFFAOYSA-N 488.591 6.585 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=S)Nc2ccccc2)CCCC3)cc1 2297131 HMAODIAVIYOAON-UHFFFAOYSA-N 491.660 7.516 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1-c1cccc(C)c1)C1(CCCCC1)Cc1ccccc1-2 2297478 ZKTVFWNCEBJIAQ-UHFFFAOYSA-N 472.698 7.638 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 2326827 JEMIXSWEZOGHFJ-HSZRJFAPSA-N 484.533 5.478 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(Cl)cc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1 2357894 KFFJUUBWKBQZBD-UHFFFAOYSA-N 480.011 7.625 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1c(-c2ccccc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 2418104 GULVHYBKWJFPPO-UHFFFAOYSA-N 465.984 7.317 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1 2445812 MDIBJXWIUCSSNG-UHFFFAOYSA-N 458.587 5.545 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(C)cc1 2453496 UEAABZJCXHUVBE-UHFFFAOYSA-N 458.587 5.681 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1[C@H](CC)N(C)C 2663342 YAMLUCXCQZKBTJ-INIZCTEOSA-N 477.984 5.494 0 40 JKAB COc1ccc(-c2nnc3c4cc(OC)c(OC)cc4n(Cc4ccccc4OC)cc2-3)cc1 2691372 CJTWXTPHWPQEHB-UHFFFAOYSA-N 455.514 5.286 0 40 JKAB CCOc1ccc(S(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccc(F)cc3c2=O)cc1 2692567 BSUMCIHDNCQUBB-UHFFFAOYSA-N 471.937 5.074 0 40 JKAB COc1cccc(C(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)c4cccc(OC)c4)cc3)cc2)c1 2750300 UHWZLZBHFOFWJP-UHFFFAOYSA-N 496.559 6.468 0 40 JKAB Fc1ccc(C2=Nn3c(nnc3C(F)F)S/C2=C/c2cc(Br)cs2)c(F)c1 2766827 QYEVFPHUJJFECC-LFYBBSHMSA-N 475.290 5.717 0 40 JKAB Cc1ccc(CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)NCCc4ccccc4)C(=O)N23)cc1 2967425 BZFPSIREUXWOIL-RUZDIDTESA-N 496.636 5.026 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(OC)c(Cl)c4)cc3N2)cc1 3011592 OCGZAVYJRUMVLT-QFBILLFUSA-N 480.874 5.466 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1 3200461 FVGCROTUFKPRNN-UHFFFAOYSA-N 493.588 5.605 0 40 JKAB CCCN(CCC)C(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 3226118 PMQMNFOZWCFEBK-UHFFFAOYSA-N 462.921 5.422 0 40 JKAB Cc1ccc(C)c(Nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2-c2nc3ccccc3s2)c1 3243485 CCTDPFYNTHFNNI-UHFFFAOYSA-N 490.053 7.852 0 40 JKAB CCOc1ccc(N2C(=O)CC(c3nc(-c4ccc(Br)cc4)cs3)=C2N)cc1 3257658 HAVHAHGNJZOVRG-UHFFFAOYSA-N 456.365 5.036 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3ccc(F)c(F)c3F)c3ccccc3n2)cc(OC)c1OC 3266991 CDJQIPPIWSZSAH-UHFFFAOYSA-N 468.431 5.597 0 40 JKAB C[C@@H](NC(=O)C(=Cc1ccccc1OC(F)F)C(=O)N[C@H](C)c1ccccc1)c1ccccc1 3280687 HTTRHFZAEFDZAU-RTBURBONSA-N 464.512 5.426 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)Nc1ccc2c(c1)CCC2 3311206 DEJWCRDAVISNJY-UHFFFAOYSA-N 454.983 5.065 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1ccncc1 3311480 WZUZPXBWBSCJRW-HZPDHXFCSA-N 456.015 5.173 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H]2CCCc3ccccc32)c1 3334527 VJQHXFALZWWUJW-DEOSSOPVSA-N 469.006 5.363 0 40 JKAB COC(=O)C1=N[C@]2(SC23c2ccccc2-c2ccccc23)C2(O1)c1ccccc1-c1ccccc12 4265433 MLMUOYHIUSTBCO-PMERELPUSA-N 473.553 5.880 0 40 JKAB biogenic CCN(CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C 6078294 FKIOVSNNLADREW-UHFFFAOYSA-N 464.679 5.303 0 40 JKAB CCn1c(S[C@H](C)C(=O)N(c2ccccc2)c2ccccc2)nnc1-c1ccccc1OC 6878540 WQSAWWWHAVOBHU-LJQANCHMSA-N 458.587 5.819 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(F)cc2)n2nc(SCc3ccccc3F)nc2N1 8591621 MHSQDIJEZFVRRQ-QFIPXVFZSA-N 490.539 5.171 0 40 JKAB COCCCn1c(SCc2nc(-c3cccc(Cl)c3)no2)nnc1-c1ccc(Cl)cc1 8709787 WJMLTKCNNFHUNH-UHFFFAOYSA-N 476.389 5.631 0 40 JKAB O=C(Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12)Nc1ccc(Cl)cc1Cl 8733720 MVMFTAXKCVPGFR-UHFFFAOYSA-N 498.719 7.186 0 40 JKAB COc1cccc2c1O[C@@H](c1ccc3noc(-c4ccccc4)c3c1)N1N=C(c3ccccc3)C[C@H]21 8763747 DORXAFMSZNPINO-VIZCGCQYSA-N 473.532 6.746 0 40 JKAB COc1ccc(CN(Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]23)cc1OC 8790569 DIZRVTJKTGQHJC-QLNNSXCMSA-N 479.617 5.613 0 40 JKAB biogenic COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(Cl)c(Cl)c1 8831980 KYCSSYBIFMTZCC-UHFFFAOYSA-N 455.341 7.186 0 40 JKAB COC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 8833097 VORHCJIQLNKCRL-DHZHZOJOSA-N 475.353 5.566 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)c(Cl)c1 8894496 KZHAQLNRJPZDLR-UHFFFAOYSA-N 478.021 5.941 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)c1Cl 8901439 FQWJJDYUJWANAE-QMMMGPOBSA-N 475.825 5.566 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](CC3CCCCC3)N1C(SC/C=C/c1ccccc1)=N2 8925854 QDNFGSIFNAPOKT-PZVJUEDKSA-N 489.641 6.079 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)c3nnc(-c4cccs4)o3)n2C2CCCCC2)cc1OC 8936429 YVLLAHZEASPLKW-HNNXBMFYSA-N 497.646 6.432 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1OCC 8959068 BQZXLMNQRSLGTD-UHFFFAOYSA-N 454.567 5.144 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](CCSC)NC(=O)OCc3ccccc3)ccc12 9034015 IRTVGGBKYUHXTL-NRFANRHFSA-N 483.586 5.007 0 40 JKAB biogenic Cc1cc(C)c2c(=O)cc(C(=O)Nc3c(C(=O)Nc4ccccc4)oc4ccccc34)oc2c1 9194683 DFJIQSQNIRSJHE-UHFFFAOYSA-N 452.466 5.661 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 9245647 WXFBSAGDAIQKHG-UHFFFAOYSA-N 464.591 5.051 0 40 JKAB O=c1c2cc(Br)ccc2n(Cc2cccc(Cl)c2)c(=O)n1-c1ccc(Cl)cc1 9287185 JDPYFXCDYKXIOC-UHFFFAOYSA-N 476.157 5.270 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(OC)cc2)cc1 9309286 DHLQCBGATXMDJB-UHFFFAOYSA-N 458.587 5.545 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2F)n1-c1ccc(Cl)cc1 9309495 KLUOUJFQSXDJAA-UHFFFAOYSA-N 468.941 5.466 0 40 JKAB O=C1OCC[C@H]1Sc1nc2scc(-c3ccccc3Cl)c2c(=O)n1CCc1ccccc1 9318524 VKCFKMFEZLDAEN-LJQANCHMSA-N 483.014 5.429 0 40 JKAB CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccc(Cl)c2)N2NC=NC2=N3)cc1 9345145 RFQWMOLZZXBTES-DNQXCXABSA-N 458.974 5.866 0 40 JKAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2 9367827 CGTQWRPZQXNDGV-UHFFFAOYSA-N 473.579 5.138 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)o1 9378758 JIAWGBCUEXPYKN-UHFFFAOYSA-N 474.586 6.023 0 40 JKAB Cc1ccc(C)c(CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2C)c1 9382860 YNAKIGUMVWDYNI-UHFFFAOYSA-N 472.639 5.910 0 40 JKAB COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12 9427492 ZIACNKPRERWYIF-UHFFFAOYSA-N 493.610 5.007 0 40 JKAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 9445196 IWBOFNLTCDPHMA-MRXNPFEDSA-N 465.600 5.265 0 40 JKAB Cc1cc(-c2nnc(CSc3nnc([C@H](C)N4CCCCC4)n3-c3ccc(F)cc3)o2)c(C)o1 9465044 WUVWUGLLUUHASY-INIZCTEOSA-N 482.585 5.505 0 40 JKAB Fc1ccc(-c2nnc(SCc3nc(-c4ccccc4Cl)no3)n2C[C@H]2CCCO2)cc1 9516107 MKQSOVOJWZYMKY-MRXNPFEDSA-N 471.945 5.259 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1CCC(c2nc3ccccc3s2)CC1 9711752 ZWXYBLCLWDZHSU-UHFFFAOYSA-N 481.672 5.450 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)nc2c1 10119708 XPBDFFIEGXESBE-UHFFFAOYSA-N 455.739 6.725 0 40 JKAB CCc1ccc(OCC(=O)Nc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)nc3c2)cc1 10120267 CQYWUUBQHBWMPY-UHFFFAOYSA-N 462.502 5.101 0 40 JKAB CC(C)Oc1cccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c1 10359995 WUHZOFCCABATJG-UHFFFAOYSA-N 472.994 5.346 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1 11020744 MUBTXMBRWLPTDW-UHFFFAOYSA-N 465.575 5.037 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3c(C(=O)Nc4ccccc4)oc4ccccc34)[nH]n2)c(O)c1C 11913910 QBEVPLLRZVJYJG-UHFFFAOYSA-N 466.497 5.650 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)c3ccccc23)c(OC)c1 12176766 OFGWYMIDGQNCDM-UHFFFAOYSA-N 465.962 5.698 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(C(=O)OC)cc2)cc1 12196632 ZPLOHGCXGRBBRE-JYFHCDHNSA-N 458.514 5.123 0 40 JKAB O=C(COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)Nc1ncc(Cl)cc1Cl 12623060 ADTFCQXIKGXHQE-NYRSABAFSA-N 459.373 5.408 0 40 JKAB Cc1cc(-c2csc(N(c3ccccc3)c3ccccc3)n2)c(C)n1Cc1ccccc1Cl 12637079 BIXBCYDUACWWFB-UHFFFAOYSA-N 470.041 8.400 0 40 JKAB CC1CCN([C@@H](CNC(=O)c2ccccc2NC(=O)c2cccs2)c2cccs2)CC1 12918799 MJUHCDRVZHEYOX-FQEVSTJZSA-N 453.633 5.265 0 40 JKAB Cc1ccc(CSc2nc3c(c(Sc4ccc(Br)cc4)n2)CCCC3)cc1 12954806 HZHDCPUEHCFGEB-UHFFFAOYSA-N 457.462 6.870 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1cc2cc(Cl)ccc2o1 12987509 XTOHZNGGEAILRJ-GOSISDBHSA-N 471.941 5.638 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(C(=O)c1nsc(Cl)c1Cl)C1CCCC1 13027122 NXDJPHDJLNRGOK-HXUWFJFHSA-N 496.460 5.731 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccccc2OC)n1CCc1ccccc1)C1=CCCC1 13057553 MANRYQANOPZTIX-UHFFFAOYSA-N 462.619 5.205 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc2ccccc2c1=O 13068239 MQUUSUGUCOFAPA-UHFFFAOYSA-N 464.418 6.014 0 40 JKAB Cc1ccccc1N1CCN(Cn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)CC1 13097769 MNTPLLYYCMTDPZ-UHFFFAOYSA-N 481.427 6.010 0 40 JKAB C[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1cc(Cl)cc(Cl)c1 13100820 MPDOMIPBDDSHLJ-LBPRGKRZSA-N 490.309 5.194 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)nnc1-c1ccco1 13114657 FSMMBBNYULRHBI-SFHVURJKSA-N 481.965 5.274 0 40 JKAB O=C(O)c1cc(Cl)c(OCC(=O)N(Cc2ccco2)C23CC4CC(CC(C4)C2)C3)c(Cl)c1 13423513 AKSFWJGJVLRYAJ-UHFFFAOYSA-N 478.372 5.661 0 40 JKAB COc1cccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13496693 JQUSCHDGRJOTTF-GDLZYMKVSA-N 499.586 5.691 0 40 JKAB COC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498083 BDBOQKZCQCDWAP-RUZDIDTESA-N 494.588 5.050 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(OC)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500719 BTZBLPZFNIZAGC-DEOSSOPVSA-N 488.636 5.130 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cn(C)c5ccccc45)[C@@H]3C2=O)cc1 13513978 DEHFZJUHONNBRJ-QKDODKLFSA-N 481.552 5.018 0 40 JKAB Cc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1 13540168 WXRGLIIZMDMECL-DEOSSOPVSA-N 486.535 5.585 0 40 JKAB C[C@H]1[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](C)C1(O)Cc1ccccc1Cl 13584001 DOEPBBBBSKBRKS-SWRHKOBNSA-N 474.859 7.278 0 40 JKAB COc1cccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(Cc2cccnc2)C4)c1 13723815 FGGJLWRJQLTSQI-UHFFFAOYSA-N 484.430 5.360 0 40 JKAB biogenic CC[C@]1(C)Cc2c(sc3nc(SC)n4c(S[C@H](C)C(=O)Nc5ccccc5)nnc4c23)CO1 13804219 KTTSQNDSHIFZNS-JCQPUDPBSA-N 499.687 5.422 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H](C)Oc1ccccc1Cl 13870818 RCGPOTCRNDDDRR-GFCCVEGCSA-N 485.824 6.129 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)N2CCCC2)c1 13944034 XEOBUPDAVARGID-MUUNZHRXSA-N 465.553 5.011 0 40 JKAB Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 14087673 ZXMCPLSBZFVWIV-UHFFFAOYSA-N 457.770 5.085 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3ccc(C4CCCCC4)cc3)n2)cc1OC 14272488 NUBBFFROKYUEKO-UHFFFAOYSA-N 452.576 5.893 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccccc1Br 14279162 QIDCNBSBTAGQKJ-UHFFFAOYSA-N 498.808 5.317 0 40 JKAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCc1ccccc1Cl 15491241 DYTDNWONMRHNBO-AWEZNQCLSA-N 470.019 5.243 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc(F)c(Cl)c2)no1 15707302 LISGWRDXUUHFJM-SFHVURJKSA-N 473.295 5.237 0 40 JKAB biogenic,in-vitro Cc1c(-c2ccccc2)sc2nc(S[C@@H](C(=O)c3ccccc3)c3ccccc3)[nH]c(=O)c12 15879581 HICXTXQTJAJWQR-XMMPIXPASA-N 468.603 6.676 0 40 JKAB COc1ccccc1NC(=O)c1c(NC(=O)CN[C@@H](C)c2ccccc2)sc2c1CCCC2 15946875 UKSVLDQKDHRRTO-KRWDZBQOSA-N 463.603 5.177 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1ccc(Cl)cc1 15982092 QYBWVSAZQGCKCA-OXJNMPFZSA-N 455.027 5.683 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)cc3)nc2c1 16162225 XZUAJBYQIBJFLR-UHFFFAOYSA-N 459.571 5.971 0 40 JKAB COc1ccc(/C=C2\CCCCCC3=C2N=C2SCC(=O)N2[C@H]3c2ccc(OC)cc2)cc1 16215846 CUPGEHAAGUOAHW-WFTVZMDTSA-N 460.599 5.992 0 40 JKAB Brc1ccc(Nc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)ncn2)cc1 16401210 MIRPDGZILIDSJF-UHFFFAOYSA-N 475.434 7.194 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Cl)c4Cl)c3)nc2c1 16611235 RQKJEVBWRKQWHA-AWEZNQCLSA-N 498.435 7.442 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 16752042 MVBVOLFCJJOLTO-RUZDIDTESA-N 489.955 5.642 0 40 JKAB O=C1N[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)/C(=C/c2cccc(Cl)c2Cl)S1 16754513 MBNQKABRHQJJIY-UKVKYGMWSA-N 494.403 6.688 0 40 JKAB Cc1cc(C)cc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3-c2ccccc2)c1 17010816 BVXBPDFKRBHAJN-UHFFFAOYSA-N 488.639 6.635 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1 20020330 DVKPQJCGZOKXPV-UHFFFAOYSA-N 496.482 5.280 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC 20041261 RPIUAMLYBWBRFY-GOSISDBHSA-N 492.641 6.373 0 40 JKAB O=C(Nc1ccc2nc(NC(=O)c3ccco3)sc2c1)c1cccc(OCc2ccccc2)c1 20411014 GLHFKDNCZVDGMP-UHFFFAOYSA-N 469.522 5.973 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 20450725 MBECAYMRMUVFBD-HSZRJFAPSA-N 456.539 5.039 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 20798636 BNVIBWFMMAIGME-QGZVFWFLSA-N 461.345 5.131 0 40 JKAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)S(C)(=O)=O)cc1 22231664 IKIBWUPBYCQMFF-UHFFFAOYSA-N 493.412 5.286 0 40 JKAB CCN(Cc1nc(-c2ccc(Cl)cc2Cl)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22256007 BFWKMZKHUCBGJZ-KRWDZBQOSA-N 473.404 5.617 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22429505 OWXKBHSOXFRKPP-LJQANCHMSA-N 456.995 5.030 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 22430241 ZHGSJDXSRQANFB-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1 22513844 AEFPELWUEFWFTN-JOCHJYFZSA-N 472.632 5.099 0 40 JKAB Cc1ccc(CN(C)C(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 22530234 MVQRMZUIZQINCP-UHFFFAOYSA-N 484.621 5.663 0 40 JKAB COc1ccc(-c2nn(-c3ccc(F)cc3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 22704814 NKHHYCRYQFMDDM-UHFFFAOYSA-N 468.912 6.033 0 40 JKAB C[C@@H](OC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C(=O)Nc1ccc(N(C)C)cc1 23042637 CTQCHFRXLHXOOD-QGZVFWFLSA-N 491.638 5.839 0 40 JKAB O=C(Nc1nc(-c2ccccc2)cs1)[C@H]1CCCC[C@@H]1C(=O)OCc1cccc(Cl)c1 24522538 MQFPHXJQXCYMLE-PMACEKPBSA-N 454.979 5.952 0 40 JKAB Nc1nc(-c2ccc(OCc3ccc(F)cc3)cc2O)c(Oc2ccccc2F)c(C(F)(F)F)n1 26571792 LGGZFXKHYBGIBN-UHFFFAOYSA-N 489.400 6.100 0 40 JKAB CN(c1ccc2sc(C(=O)Nc3ccccc3F)cc2c1)S(=O)(=O)c1ccc(F)cc1 28209092 FSFWHTDOWDZUSU-UHFFFAOYSA-N 458.511 5.257 0 40 JKAB COc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c2c1 32071072 LTLIQOYEINBNDP-SVBPBHIXSA-N 490.003 5.363 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccco1 32741817 BFZZUEACQUUXAK-UHFFFAOYSA-N 477.977 5.760 0 40 JKAB Cc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2CC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 32957743 QZDBSTOQFJVZHO-JOCHJYFZSA-N 496.655 6.721 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccccc1SCC(=O)N1CCCC1 32983175 BARJGUGIZIEUNY-UHFFFAOYSA-N 456.567 6.067 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3cccc(F)c3)cc2s1)NCc1ccccc1 33018868 GHENFQGNCPIFLJ-UHFFFAOYSA-N 466.563 5.488 0 40 JKAB FC(F)(F)c1ccc(-c2noc(CSc3ccc(-c4cccc(Br)c4)nn3)n2)cc1 33021943 AXCWQHSQZCATMB-UHFFFAOYSA-N 493.308 6.267 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)N(C)C2=S)cc1C 33332219 KOIICXUZGMWDBU-DEDYPNTBSA-N 456.489 6.187 0 40 JKAB CCCCCCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)C(=O)N=C2O)cc1OC 34745696 GPTZAEUIURHGGI-PDGQHHTCSA-N 491.371 6.468 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1sc2cc(Cl)ccc2c1Cl 34852063 KPUMDIWSKVSYBY-UHFFFAOYSA-N 491.758 8.061 0 40 JKAB O=S(=O)(/N=c1/scc(-c2ccc(Br)cc2)n1C1CCCCC1)c1cccs1 35085168 LGWZSLHSRYTHGT-XUTLUUPISA-N 483.478 5.835 0 40 JKAB O=c1[nH]c(O)c(C2=Nc3ccccc3N[C@@H](c3ccc(-c4cccc(C(F)(F)F)c4)o3)C2)c(=O)s1 35622409 RTQDQQBPTMNTMW-MRXNPFEDSA-N 499.470 5.459 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 38651838 QNVNMDLVLPUBPC-UHFFFAOYSA-N 495.504 5.318 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)/C(=C/c1ccccc1)c1ccccc1 40867370 AIFDYMOJFWZMLR-LYBHJNIJSA-N 455.539 5.062 0 40 JKAB Cc1cccc(-c2noc(-c3cn(Cc4ccc(NC(=O)Nc5ccc(F)cc5)cc4)cn3)n2)c1 64859604 FKRWIQHSJYHIAN-UHFFFAOYSA-N 468.492 5.740 0 40 JKAB COc1cc(OC)cc(-c2noc(-c3cn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)c1 67245299 KLIYROILJCYMFW-UHFFFAOYSA-N 453.498 5.342 0 40 JKAB O=C1CCCN1c1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 67259264 OZSUHFDYENZRSD-UHFFFAOYSA-N 459.546 5.003 0 40 JKAB CCOc1ccc(OC[C@@H](CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)OC)cc1 72181689 XUSHRWKGYJCOBK-XMMPIXPASA-N 472.029 5.126 0 40 JKAB Cc1[nH]c2ccc(F)cc2c1C(=O)CSc1nnc(-c2ccsc2)c(-c2ccsc2)n1 72338744 ZVOXNXQUFSTHCN-UHFFFAOYSA-N 466.588 6.232 0 40 JKAB CC(C)(C)c1cc(N(CCN)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 82048487 CUXUAAZRJVGOMY-UHFFFAOYSA-N 468.726 7.385 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(O)=C2[C@H]1c1ccc(C)cc1 100426727 IPCAEQRCTCFXDU-KCWXNJEJSA-N 471.000 7.609 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2 100878219 DWCIMWSSERKJFJ-RJVUUZSNSA-N 488.378 6.293 0 40 JKAB C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccco1 102217692 IDSPQLJQCKACGL-PASDCYSWSA-N 456.999 5.920 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc(C(F)(F)F)c3)C2=O)cc1 102759948 NUSLVQVAMIDFEU-FDFHNCONSA-N 452.432 5.065 0 40 JKAB c1ccc([C@@H](c2ccc3c(c2)CCCC3)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 104339851 TYDBMRRDQVXZID-DHUJRADRSA-N 464.652 8.732 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[P@@](=O)(N1CCCC1)/C(=C1/N(C)c3ccccc3C1(C)C)C=N2 104990505 RKKKKRCVJRKPSQ-NUMNUDHMSA-N 471.545 5.535 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/N3CCC(c4nc5ccccc5s4)CC3)c3ccccc3C2=O)cc1 105500978 HZWCWQBVSVWKAN-HKOYGPOVSA-N 479.605 6.012 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nnc1-c1cccs1 108866608 PYDHKLRKJIJFNN-OWSLCNJRSA-N 468.648 5.037 0 40 JKAB CCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3O[C@]4(CC[C@H](C)CO4)[C@@H](C)[C@@H]32)C1 118920684 BNSKYFUGMLMCLM-VEIGNFQUSA-N 486.737 7.145 0 40 JKAB CC(=O)OC[C@H](OC(C)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118926419 YMUBNMQWOJKNJR-ANIKFLAESA-N 462.627 5.072 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 216379882 CGQCGMVGAPYYHC-JOCHJYFZSA-N 481.058 5.107 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222576718 BSOUTRMFLAHHIL-LJAQVGFWSA-N 486.656 5.349 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(C)cc4Br)o3)N21 222714651 XEAGIPWMOVEFQB-UZQPLGKSSA-N 468.420 6.392 0 40 JKAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)c1ccc2c(c1)CCCC2 223054845 HXRDVYSVCAJBFC-SANMLTNESA-N 462.615 5.556 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)N[C@H](C)CC)cc1 223246145 SFICCDGSBJAFCH-RTBURBONSA-N 473.455 5.276 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 223400490 CSCGTCWMGBOKOY-ZEQRLZLVSA-N 455.539 5.213 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1 223408811 HVTBYOCDSFDPKV-OALUTQOASA-N 460.422 5.087 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 223421127 YELKUZIKOVXXQE-GOSISDBHSA-N 465.421 5.323 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 223743304 QPNZSCMVNFFMFO-FIPFOOKPSA-N 474.620 5.540 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223783629 FAXOMAPAPIJGPD-MUUNZHRXSA-N 491.075 6.586 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 223875646 ZOFPGIJURFAQEW-INIZCTEOSA-N 451.394 5.049 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223964599 BIQOVRSFKVPTNB-LBPRGKRZSA-N 462.204 5.396 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 223981099 SQWODXKHPXOBJZ-RUZDIDTESA-N 498.664 5.149 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224113088 ZDDYPTFSGMUASB-OAQYLSRUSA-N 463.405 5.238 0 40 JKAB Cc1ccc(OCCNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1Cl 224154935 RHECFGIDVBALEE-UHFFFAOYSA-N 454.792 5.282 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224234245 XSCXGZWIOYMTCE-JOCHJYFZSA-N 477.048 6.052 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 224251389 OVVWKAIVXUVDBA-JWQCQUIFSA-N 460.002 6.789 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1cccc(C)c1 224254022 YCANHJYFSCIDRV-RPBOFIJWSA-N 468.582 5.144 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)c1 224297947 SCTQXLPYJSFLMD-SVBPBHIXSA-N 458.675 6.799 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224350781 ZHUNLOJVEMCJNY-AREMUKBSSA-N 483.096 6.436 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 224414805 WCZLNPHHQYTFHA-PKTZIBPZSA-N 493.947 6.009 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 224513066 RZWNDOIHGRUWPB-HXUWFJFHSA-N 471.425 5.309 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)c1 224543432 KQEITLPSWUBREJ-RPBOFIJWSA-N 475.017 6.020 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 224911345 MTUYOKZEWPTUEN-HSZRJFAPSA-N 477.070 5.161 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224947487 BOBZPIISSKTIFM-GOSISDBHSA-N 475.386 6.522 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 224947527 NULWMMDHCWIQIA-INIZCTEOSA-N 453.435 5.419 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224952061 ATKUEBRTXSQHFP-UHFFFAOYSA-N 455.258 6.302 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1)c1ccc(OC)c(C)c1 225111976 OQAMKFZWHTUIHH-JOCHJYFZSA-N 487.021 5.647 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 225152038 YZXUOGOGGZFPTB-KQWNVCNZSA-N 452.466 5.597 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CSc1ccccc1 225176607 RFDBOYOEMJICRZ-GOSISDBHSA-N 489.479 5.407 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 225213912 LMPBNYODJZJIMS-IRXDYDNUSA-N 495.458 5.153 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1Cl 225371850 UPLXKVWUJHMIAF-HSZRJFAPSA-N 457.014 5.018 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 225399303 FVWIHVADCXZKIA-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 225616600 KIBUAOKEJKCWSY-MBSDFSHPSA-N 477.070 5.304 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(-c2ccccc2)c1)Nc1ccccc1F 225621716 HDLJJAYVRSAULC-FTJBHMTQSA-N 485.588 5.013 0 40 JKAB O=C(CCc1nc(-c2ccc(I)cc2)no1)Nc1ccc(Cl)cc1Cl 225838529 LKEMDMITUXPFAO-UHFFFAOYSA-N 488.112 5.219 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NC3(c4ccccc4Cl)CCCC3)c2)cc1 225865671 OKZZGIUDVNDDQM-UHFFFAOYSA-N 491.100 7.624 0 40 JKAB O=C(c1ccc(NC(=S)NC2(CCc3ccccc3Cl)CCCC2)cc1)N1CCCCC1 225871235 RCULOKVSTLQLNI-UHFFFAOYSA-N 470.082 6.198 0 40 JKAB CC1CCN(c2cc(N3CCC(C)CC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)CC1 225934212 ZYCXOXLTOKMAEJ-UHFFFAOYSA-N 473.090 5.089 0 40 JKAB CS(=O)(=O)Nc1cc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1Cl 225971191 UMSVXJKSSCAAGV-UHFFFAOYSA-N 451.331 5.410 0 40 JKAB COc1ccc(-c2ncc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)n2)cc1 226096202 MHEJOPVLMLNYFH-UHFFFAOYSA-N 455.358 5.751 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2cncc4ccccc24)C3)cn1 257217602 CZRRRYUEVFAXCP-ZEQRLZLVSA-N 464.569 5.751 0 40 JKAB COc1ccc2c(c1)[C@@H]1O[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3C[C@H]1[C@](C)(CCc1ccccc1)O2 257256912 KNJKTWDSPGOESJ-MRIODRLWSA-N 493.644 6.182 0 40 JKAB O=C(c1ccc(Cc2ccccc2)nc1)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257328498 XFWIKTPGGJQVQJ-VWLOTQADSA-N 457.961 5.882 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)cc1Cl 408534375 LSDAJPHUZUFXFB-UHFFFAOYSA-N 487.796 5.094 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OCc4ccccc4)cc3)C2)c(C)c1 408556880 FELYJXFAMOHNGO-DEOSSOPVSA-N 492.641 5.230 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408557174 LTVGORSPIYQZOG-KRWDZBQOSA-N 496.938 5.551 0 40 JKAB Clc1ccc(COc2ccc3ccccc3c2CNc2ccc(Br)c(Cl)c2)cc1 408558380 UFGVOSVFNLAZTH-UHFFFAOYSA-N 487.224 8.100 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)NC1CCCCC1 408559816 ZDYIJMQWJYBCNC-UHFFFAOYSA-N 474.932 5.531 0 40 JKAB COc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1NC(=O)c1ccc(C)cc1 408586712 QBTVKUOCVXVYFY-UHFFFAOYSA-N 486.593 5.324 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C(C)C)cc2)cc1Cl 408591392 LXJHVDJSVQKYPS-UHFFFAOYSA-N 487.021 5.899 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1NC(=O)c1ccccc1C 408592453 KNGGQCDWVLDLEW-UHFFFAOYSA-N 498.910 5.729 0 40 JKAB O=C(O)/C(=C/c1cc(Br)ccc1OCc1ccccc1)Sc1nc2ccccc2[nH]1 408632670 GRBHMKCVJLDBRY-BKUYFWCQSA-N 481.371 6.122 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2cccc(C(=O)O)c2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 408635361 ZXTRBGSISMSZCW-WQRHYEAKSA-N 468.874 5.566 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408636668 SKJXLACFPFKUMF-UHFFFAOYSA-N 466.924 6.873 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(F)cc3)cc2)cc1C 408646858 QKIKUVGMIBCTBM-UHFFFAOYSA-N 478.520 5.526 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1 408665541 MMTTUVQVEXTXAB-NHCICSSKSA-N 451.563 5.408 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408696005 YPYUFNXEYYSMNJ-QFIPXVFZSA-N 493.412 5.899 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2cc(C)ccc2C)cc1 408698561 OCDJMUOKHRMUBR-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1Oc1ccccc1 408704639 QTNICCJINZCEMD-UHFFFAOYSA-N 458.539 5.560 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4cc(C)ccc4C)C(=O)[C@@H]32)cc1 408731988 NTUVJLNETGZMIF-QTMWPNOBSA-N 493.559 5.142 0 40 JKAB O=C1N[C](Nc2ccccc2F)S/C1=C\c1ccc(OCc2cccc3ccccc23)cc1 408802581 ZDIRCEKLUWMTKQ-UHFFFAOYSA-N 455.534 6.321 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc(Cl)c1O 408810251 ILLOEIGPIGFPHN-WENSYSQISA-N 458.003 6.108 0 40 JKAB COc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(c3sc4ccccc4c3Cl)OC2=O)cc1 408846949 RXZBIJBJLUXEGZ-XMHGGMMESA-N 489.936 6.127 0 40 JKAB COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1cccc(Cl)c1 409003997 NMPZDHUZOPQCRV-GRSHGNNSSA-N 498.318 5.574 0 40 JKAB Cc1ccc(CNC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409006555 OYZVWSFPXJTCKY-UHFFFAOYSA-N 491.440 5.118 0 40 JKAB CCOc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)C(=O)O2)cc1 409008860 NIBVGPIRTXKJOJ-YDZHTSKRSA-N 468.336 6.316 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)C2=O)cc1 409054681 VLOVMFXUJTUTTB-JAIQZWGSSA-N 477.891 7.164 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4F)c3)C2=O)cc1 409169575 QYBBUJPNYRWLQF-OEAKJJBVSA-N 492.528 5.088 0 40 JKAB Cc1ccc(-c2csc(NC(=O)Cn3nc(COc4ccccc4C)oc3=S)n2)cc1 409171279 ZYORHXJIGBDZQC-UHFFFAOYSA-N 452.561 5.164 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(I)c1OCc1ccc(F)cc1 409182523 MDLWIJRQKXYECA-UHFFFAOYSA-N 497.735 6.283 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Br)c1OCc1ccccc1 409195896 RXXDTVROMRMYBN-FYJGNVAPSA-N 493.357 5.130 0 40 JKAB CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc21 409239090 BTBKRSUWKIDTSV-RGVLZGJSSA-N 453.951 5.551 0 40 JKAB Oc1nc(-c2cc(Br)ccc2OCc2c(F)cccc2Cl)nc2ccccc12 409269173 GLDWMQDUWKGXBI-UHFFFAOYSA-N 459.702 6.136 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)c1ccc(Br)cc1 409357683 CFOGJMWLZYGWAX-UHFFFAOYSA-N 480.428 5.608 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(C)cc3)o2)C1=O 409362106 SHFVUYMXYCIGFW-MOSHPQCFSA-N 480.567 5.423 0 40 JKAB CCc1ccc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409410064 SVXCLTVVNSYQAI-UHFFFAOYSA-N 491.440 5.376 0 40 JKAB Cc1cc(C)n(CCOc2cccc(CN3CCC[C@@](O)(COc4cc(C)c(Cl)c(C)c4)C3)c2)n1 585273446 RJJSLRYSHCFWGG-NDEPHWFRSA-N 498.067 5.255 0 40 JKAB CN1CCCCCCCN(C(=O)c2cccc(F)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584070 KWRVRMUYJDUQAV-RSXGOPAZSA-N 466.597 5.694 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3ccccn3)CC2)C(=O)N1 2037949744 YSVKXRUBTYOQBY-DEOSSOPVSA-N 477.649 5.030 0 40 JKAB O=C(Nc1cccc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1)c1ccccc1 667113 MKYNOIOLIDIFOA-UHFFFAOYSA-N 451.309 6.758 0 40 JKAB C[C@@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845219 BOLKGMSBCPCSIA-GFCCVEGCSA-N 467.289 5.192 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(C)cc3C)n2-c2ccc(OC)cc2)cc1 862190 CALORHDBZFMFID-UHFFFAOYSA-N 459.571 5.543 0 40 JKAB COc1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 884552 IEXRZVHSJKEJFW-UHFFFAOYSA-N 463.628 5.614 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2cccc(F)c2)cc1 922023 HMNYVESWQWFXEK-AREMUKBSSA-N 480.605 5.662 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cc(Cl)cc(Cl)c4)cc3C2=O)c(C)c1 952539 WJQGLBXSYSMSHJ-UHFFFAOYSA-N 497.334 5.206 0 40 JKAB O=c1c2cc(I)ccc2nc(SCc2ccccc2)n1Cc1ccccc1 1660360 USVRKVQRYKXVRO-UHFFFAOYSA-N 484.362 5.342 0 40 JKAB CC[C@]1(C)Cc2ccccc2-c2nc(SCc3ccccc3)n(Cc3ccccc3)c(=O)c21 1800987 ZANTWUAWJWNAAU-GDLZYMKVSA-N 452.623 6.475 0 40 JKAB Cc1c(CCC(=O)N[C@@H](C(=O)O)c2ccccc2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2105587 MCJKXFLKXWDTHJ-HHHXNRCGSA-N 481.504 5.389 0 40 JKAB biogenic O=S(=O)(N[C@H]1CCCC[C@@H]1Sc1nnc(Nc2ccccc2)s1)c1ccc(Cl)cc1 2238661 AOHIYKILDBXRAB-ROUUACIJSA-N 481.068 5.317 0 40 JKAB COc1ccc(CCn2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 2259752 FJOOUJYKRLEVEU-UHFFFAOYSA-N 471.948 5.324 0 40 JKAB O=c1c2ccccc2nc(NNc2cn(-c3ccccc3)nc2-c2ccccc2)n1-c1ccccc1 2277611 PSWHRQCUAVMWCJ-UHFFFAOYSA-N 470.536 5.677 0 40 JKAB COc1ccc2c(-c3cc4ccc(OCc5cccc(Cl)c5)cc4oc3=O)cc(=O)oc2c1 2325038 DHMKBUBCPQISQJ-UHFFFAOYSA-N 460.869 5.807 0 40 JKAB O=c1oc2c(Cl)cc(Cl)cc2cc1-c1nc(-c2ccc(Sc3ccccc3)cc2)cs1 2361474 XBMLVNSDHCSCQU-UHFFFAOYSA-N 482.413 8.042 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5cccnc5)n4C)cc3)sc2c1 2373653 ULQNKRSGQMDWGU-UHFFFAOYSA-N 472.599 5.193 0 40 JKAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Oc3ccccc3)cc2)cc1 2435716 OKPXWUBLQLHWPP-UHFFFAOYSA-N 498.564 5.975 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 2453101 GIQUXXWSIJYCHH-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Oc3ccccc3)c2)N1c1nccs1 2478065 RFKRYVIDMQGRIJ-QFIPXVFZSA-N 452.491 5.792 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 2632578 IHDZGGXQFNYMKQ-UHFFFAOYSA-N 498.029 5.329 0 40 JKAB Cc1c(C(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)oc2ccc(Br)cc12 2661663 NCUZBNYRLQVKAO-QGZVFWFLSA-N 474.351 5.141 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)cc1 2664397 RGSZXFQBSGVXAD-SJORKVTESA-N 455.603 5.273 0 40 JKAB Brc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1 3125014 GFQOPKWNEXGDCB-UHFFFAOYSA-N 452.355 7.031 0 40 JKAB Nc1cc(C(=C(Cl)Cl)c2ccc(Nc3ccccc3)c(N)c2)ccc1Nc1ccccc1 3154785 GHWFDTXPFLKLJF-UHFFFAOYSA-N 461.396 7.533 0 40 JKAB COc1ccc(NC(=O)COc2ccc(C(=O)OCc3ccc(Cl)cc3Cl)cc2OC)cc1 3220879 VCAZPFPCKFJMIE-UHFFFAOYSA-N 490.339 5.385 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)o2)cc1 3269137 GNGHDGDUGLLWJQ-UHFFFAOYSA-N 488.594 6.061 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCc2ccccc21 3285817 FIALORGQSPJFLQ-UHFFFAOYSA-N 468.598 5.258 0 40 JKAB CCOc1ccc(Nc2ncccc2C(=O)O[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)cc1 3300092 VVLUCAYCOHBZMH-SANMLTNESA-N 497.551 5.769 0 40 JKAB CCN(C(=O)CSc1nc(-c2cc(Cl)ccc2Cl)n[nH]1)c1cccc2ccccc12 3307836 JJBSJLDREUDWQS-UHFFFAOYSA-N 457.386 6.077 0 40 JKAB O=C(OCc1c(Cl)cccc1Cl)c1cc(-c2ccc(Br)cc2)nc2ccccc12 3318994 ZWRIRHJCZITTRQ-UHFFFAOYSA-N 487.180 7.328 0 40 JKAB Cc1ccc(Oc2ccc(Cl)cc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 3333559 BBGBYBCEJHOYQW-UHFFFAOYSA-N 473.800 7.731 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 3353502 ZHKOOPQAAKHGCH-MRXNPFEDSA-N 492.988 5.495 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12 3655581 MNCUDAUZXRKYEA-FQEVSTJZSA-N 451.881 6.252 0 40 JKAB Cc1nc(-c2ccccc2)sc1C(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 8719691 SQZWIAHSZUAQBQ-UHFFFAOYSA-N 450.951 5.627 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccccc4Cl)n12)C[C@H](C(C)C)OC3 8739429 BVFAFOIZFDEWCK-OAHLLOKOSA-N 477.080 6.104 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 8742940 RZUGCPXSWKNNQI-ANOKCIKSSA-N 486.527 5.136 0 40 JKAB O=C(O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc(CO)cc1 8825851 UACIYTCOXUICGK-HXUWFJFHSA-N 463.839 5.388 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c(F)c1F 8832132 WZAYUKUEARFBQR-UHFFFAOYSA-N 450.775 5.966 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)n1C 8861141 JXIPVGVAMWOUKT-IBGZPJMESA-N 481.965 5.100 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3Cl)oc2c1 8893314 NNFYHEGJOCNPKC-UHFFFAOYSA-N 479.945 5.355 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(C)cc4)N3C2=O)cc1 8918311 ZPUQXVIVWZCGDY-AHWVRZQESA-N 451.526 5.358 0 40 JKAB biogenic COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccc(C(C)(C)C)cc5[C@H](c5ccc(C(C)(C)C)cc54)[C@H]3C2=O)cc1 8927063 BQXXFDYUKWXKBC-QUAHOIDUSA-N 493.647 6.687 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]32CCOC(C)(C)C2)c(OC)c1 8964557 KJIFKNUOHPRAEM-RDPSFJRHSA-N 487.394 5.295 0 40 JKAB biogenic Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2cc(-c3ccco3)nc3ccccc23)c1C 9125977 NWSHUXXFAJEBKW-NRFANRHFSA-N 483.568 5.372 0 40 JKAB C/C(=C\c1ccccc1)[C@@H]1C(=O)N(c2c(C)cccc2C)CC(=O)N1c1ccc(Br)cc1 9129609 IJWZZZRXRVBBPU-YNZBZNKJSA-N 489.413 5.918 0 40 JKAB Cc1ccc2oc(C(=O)N(Cc3ccc(-c4ccc(F)cc4)o3)[C@H]3CCS(=O)(=O)C3)c(C)c2c1 9130369 IAHCPBIYYPAARM-FQEVSTJZSA-N 481.545 5.278 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)cc1 9175344 FOAHMHWKMPYSPT-HNNXBMFYSA-N 492.988 5.117 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1NC(=O)c1ccccc1F 9191872 MDKFTGSCOXGYQF-UHFFFAOYSA-N 450.491 5.041 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)c3ccc(Br)o3)C3CCCCC3)n2)cc1 9194032 YXCQJKXORXCKCX-UHFFFAOYSA-N 460.328 5.076 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)cc1 9210211 UUGQYVUJUCEIPJ-SANMLTNESA-N 468.553 6.205 0 40 JKAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccccc2)c(C)c1 9265152 DQZBRETVZYJFMH-UHFFFAOYSA-N 474.561 5.179 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1 9309260 ZHRNTUVRGIAAFC-UHFFFAOYSA-N 464.978 5.717 0 40 JKAB O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1ccccc1Oc1ccccc1 9354678 DDNBVEIKDPLXKL-UHFFFAOYSA-N 498.345 6.459 0 40 JKAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)C1 9445326 XKLNWSJVGBBDAI-HNNXBMFYSA-N 476.023 5.136 0 40 JKAB COc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 9457629 PHVMWVIIYUDBHZ-UHFFFAOYSA-N 469.614 6.409 0 40 JKAB COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2cc(C)ccc2C)cc1OC 9461314 BLKMRCVFSASVMR-UHFFFAOYSA-N 456.542 5.318 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)Nc1ccc(Cl)c(Cl)c1 9479151 MIEBFNWTGVGUPV-UHFFFAOYSA-N 493.803 6.277 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9510709 ILVVOPFWFDWUPK-HXUWFJFHSA-N 485.323 5.935 0 40 JKAB Cc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@H]4c2cccnc2)cc1 9581136 VRWYTIGVTVNPIF-HSZRJFAPSA-N 471.524 5.275 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)cc3C2=O)cc1 9667853 HOLMIUOROMQNTL-UHFFFAOYSA-N 475.500 5.502 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)CCSc3ccccc3)c2-c2nc3ccccc3s2)C1 9781731 PUMXVRMHWRDPHX-MRXNPFEDSA-N 464.681 7.271 0 40 JKAB S=C(Nc1ccccc1)N1[C@H](c2ccccc2)CCN1Cc1ccc(Br)cc1 9805719 UUUKRYUOSDWYPV-QFIPXVFZSA-N 452.421 6.010 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 9892214 VOXDUWORLLSFOK-ZOIWUEQXSA-N 498.623 5.146 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1 9892556 VWDXLIYHMQYVKZ-UHFFFAOYSA-N 481.643 6.332 0 40 JKAB COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCc1cccc(Cl)c1 9892692 ZUNJERBISVAZJZ-UHFFFAOYSA-N 482.964 5.075 0 40 JKAB Cc1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1-c1ccc(Cl)cc1 9933312 HFIUYWVOLXOWRO-UHFFFAOYSA-N 466.688 6.806 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2 9969485 AYGYLARRFHHAGU-UHFFFAOYSA-N 471.557 6.327 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cc(C)cc4C)n2)Cc2ccccc2O3)cc1 9969486 XCJCRXXDMDNJED-UHFFFAOYSA-N 481.621 6.805 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C)c(C)c3)c2c1 9971010 RPWCNSBRFVIGBN-UHFFFAOYSA-N 466.990 6.480 0 40 JKAB Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)c1 10272374 VAFHSUDDDREENS-UHFFFAOYSA-N 469.979 5.186 0 40 JKAB CN(C)CCCNC(=O)c1ccccc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 10312856 BTQBCUOKOJRSSF-UHFFFAOYSA-N 460.361 5.187 0 40 JKAB CCCc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n1 12007426 HQRZJKXONLTQDW-UHFFFAOYSA-N 491.979 5.272 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3c(c2=O)SCC3)c1 12140554 UGFWUAVDPZOBNC-UHFFFAOYSA-N 491.560 5.247 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2ccco2)cc1OC 12478910 KAPVMGRSRCFRPT-HHHXNRCGSA-N 490.600 5.172 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12483180 CVCUVPHHVOGZGY-HHHXNRCGSA-N 476.642 5.518 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)ccc1C 12530914 VKVLAGXZKAMMPX-UHFFFAOYSA-N 488.565 5.849 0 40 JKAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2C)cc1 12569410 NUIIIJUSVWCGGY-UHFFFAOYSA-N 490.003 6.953 0 40 JKAB COc1ccc2c(c1)nc(-c1ccc(Cl)cc1Cl)n2-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 12577795 WGKUNHJXIMFPPE-UHFFFAOYSA-N 497.466 8.309 0 40 JKAB O=C(NC1CC1)c1cccc(N[C@@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c1 12636801 ZRZPMKHFNVRIPR-JOCHJYFZSA-N 487.909 6.043 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2cccc(Br)c2)o1)c1cccc(Cl)c1 12697354 DSQUAZCLFTUXGM-LLVKDONJSA-N 452.761 5.122 0 40 JKAB COc1ccc(-c2nnc(SCCC(=O)Nc3ccccc3Oc3ccccc3)n2C)cc1 12816890 XRJPEUNZAUGUCW-UHFFFAOYSA-N 460.559 5.404 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(F)cc1Cl)CC2 12873308 MNVMFXRGRHELNA-QHCPKHFHSA-N 460.958 5.144 0 40 JKAB O=C(Cc1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 12905053 KDQZAJFYNUBIKG-UHFFFAOYSA-N 450.947 5.475 0 40 JKAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCC(c2nc3ccccc3o2)CC1 13040840 ZUASWECXVFXQQJ-UHFFFAOYSA-N 455.889 5.393 0 40 JKAB S=c1n(CN2CCC[C@@H](c3nc4ccccc4s3)C2)nc(-c2cccnc2)n1Cc1ccccc1 13073410 SPNITSDUQOLLNF-JOCHJYFZSA-N 498.681 5.971 0 40 JKAB Cc1ccccc1OCC(=O)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 13073571 ICSHUYNAQKDPAR-QGZVFWFLSA-N 477.413 6.016 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1OCc1ccc(Cl)cc1 13095423 USHRJGRIGOURQF-UHFFFAOYSA-N 490.909 6.027 0 40 JKAB CCOc1ccc(CCNC(=O)CSc2nc3ccccc3n2-c2ccccc2)cc1OCC 13095493 BAPTUMINKOFWGP-UHFFFAOYSA-N 475.614 5.274 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2Cl)c1 13497733 PQOHDWFVPOBAME-AREMUKBSSA-N 497.060 5.782 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498440 GOMZEEIELXCYQS-NDEPHWFRSA-N 498.675 5.634 0 40 JKAB O=C(CSc1nnc(NC2CCCCC2)s1)NCCC(c1ccccc1)c1ccccc1 13526159 XJKRGDBCFHTTHD-UHFFFAOYSA-N 466.676 5.713 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1)c1ccc2ccccc2c1 13564933 RMGPNRJUJRVLNW-UHFFFAOYSA-N 493.563 6.558 0 40 JKAB CSc1ccc(-c2c/c(=N\c3nc(-c4ccc(C)c(C)c4)c(C)s3)c3ccccc3o2)cc1 13723370 LMKWQZMYYHMBLW-RMLRFSFXSA-N 468.647 8.103 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)o1 14117310 ZEYOBTYMYLBFHT-SFHVURJKSA-N 459.449 6.129 0 40 JKAB CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)cc1 14673336 PLTGPSJABWPZMS-UHFFFAOYSA-N 475.376 5.515 0 40 JKAB Cc1ccc(-c2csc3nc(CS[C@H](C)C(=O)NCc4ccccc4Cl)[nH]c(=O)c23)s1 15494944 KQTXYHOOFMBBQG-CYBMUJFWSA-N 490.075 5.613 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1F 15783678 BABNRHBDUCMXIE-DHIUTWEWSA-N 486.572 5.177 0 40 JKAB O=C(CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1cccc2ccccc12 16451263 IFGMKOAYLPGNFG-NDEPHWFRSA-N 471.940 6.379 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccc(Cl)cc2)cc1 16788900 PRCJMPSVUUPZES-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C(C)(C)C)n2-c2ccccc2)cc1 16789350 RWDLJLVDHBLBLJ-UHFFFAOYSA-N 486.641 6.183 0 40 JKAB COc1ccc(-c2nc(CSc3nc(O)cc(-c4cccc(Cl)c4)n3)c(C)o2)c(OC)c1 16840824 IIORNDRBKHZAEV-UHFFFAOYSA-N 469.950 5.776 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)c(C)c3)CC2=O)c1 16902469 VRFABFLUPWFRSS-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)n1 17013281 UICZFFMNPUWUQZ-UHFFFAOYSA-N 466.383 5.534 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccccc2)cc1 19810104 IWZOVQZBVINMLZ-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccc(Cl)cc2)cc1 19855617 RQBBASZPCPQKGR-UHFFFAOYSA-N 495.000 5.726 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1cccc(-c2ccc(CO)o2)c1 20141301 JMEIYVOPOUVNNC-UHFFFAOYSA-N 481.140 5.225 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2ccc(OC)c(OC)c2)N2CCOCC2)cc1 20218845 BHZARERXPNGGBV-VWLOTQADSA-N 496.629 5.065 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc1 20411372 LEKXTHVKVIZFCM-UHFFFAOYSA-N 487.625 6.924 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3n2)cc1 20610664 OZPHBGUFXOFPLU-UHFFFAOYSA-N 493.405 6.103 0 40 JKAB CCOc1cc(-c2nnc(S[C@@H](C)C(=O)N3CCCc4ccccc43)o2)cc(OCC)c1OCC 21225905 DLRKRKKZUSBKIQ-KRWDZBQOSA-N 497.617 5.393 0 40 JKAB CS(=O)(=O)c1cccc(C(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)c1 21838246 DFXNSJQZIRGADS-UHFFFAOYSA-N 474.913 5.062 0 40 JKAB COc1cc(C(=O)Nc2ccc(C(C)C)cc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253395 KFAJPWRNVYPJPW-UHFFFAOYSA-N 482.602 5.046 0 40 JKAB Clc1ccc(-c2cc(CSc3nnc(N4CCCCC4)n3C3CC3)on2)c(Cl)c1 22417516 MAOCGDUCLPPDFC-UHFFFAOYSA-N 450.395 5.857 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2ccc(NC(=S)Nc3ccccc3)cc2)cc1 22574485 DZOWIRRRBAJCDO-MRXNPFEDSA-N 464.616 5.573 0 40 JKAB O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(-c2cc(Cl)ccc2Cl)o1 22741222 KNTQEOODWSPVJV-UHFFFAOYSA-N 483.742 6.893 0 40 JKAB CCC(CC)c1nnc(NC(=O)c2ccc(C(=O)Nc3nnc(C(CC)CC)s3)cc2)s1 22975380 KXHAPLGFHKSZDM-UHFFFAOYSA-N 472.640 5.701 0 40 JKAB COc1ccc(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)cc1OC(F)F 23874065 NDSGUUJAFVTUKQ-UHFFFAOYSA-N 451.425 5.631 0 40 JKAB O=C(Nc1ccc(F)cc1Br)c1ccccc1OCc1nc(-c2ccccc2)no1 32579169 YYDINHAZYDEXRW-UHFFFAOYSA-N 468.282 5.470 0 40 JKAB CCCCOc1ccc(NC(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)c2cccnc12 32624147 QKSWDAVSMSUICT-UHFFFAOYSA-N 457.313 6.079 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1Br 32675794 LSDTZEOBHVJXMM-UHFFFAOYSA-N 498.808 5.317 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)cc1Cl 34718629 QRJZMZVAFBWCSX-UHFFFAOYSA-N 477.761 6.180 0 40 JKAB COc1cc(C(=S)N2CCCCC2)c(Br)cc1OCc1ccc(Cl)cc1 34854051 QCUXGTJKPWXULF-UHFFFAOYSA-N 454.817 5.852 0 40 JKAB O=C1/C(=C\c2ccc(-c3ccccc3)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 34877861 HHAIHLXGDSSOAN-QQXSKIMKSA-N 459.501 5.806 0 40 JKAB CC(=O)c1cccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)SC2=S)c1 35039506 SYILQZQIPVJRLG-YDZHTSKRSA-N 480.010 6.527 0 40 JKAB Cc1ccc(NC(=O)COc2c(Br)cc(C=O)cc2Br)cc1Cl 35668626 LLBMTNZLKPEFPI-UHFFFAOYSA-N 461.537 5.003 0 40 JKAB CC(=O)c1cccc(Nc2nc(-c3sc(NS(=O)(=O)c4ccccc4)nc3C)cs2)c1 40556495 STLJANLNALCLCI-UHFFFAOYSA-N 470.601 5.322 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(OC(C)C)cc3)cc2Cl)cc1 44903773 YONJEGKLDGBDHR-UHFFFAOYSA-N 458.967 5.489 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1)c1cccc(C)c1 57488984 WIAVPOVGIVNQIF-UHFFFAOYSA-N 469.657 5.216 0 40 JKAB Cc1ccc(-c2noc(-c3nn(-c4cccc(Br)c4)c(=O)c4ccccc34)n2)cc1 64949951 CZLXTUKANQVUAP-UHFFFAOYSA-N 459.303 5.174 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3C(C)C)Oc3ccc(C)cc32)cc1 64985913 FHYOEVROOVPVKS-VWLOTQADSA-N 464.587 5.022 0 40 JKAB CC(C)(C)OC(=O)NCCCCC(=O)c1ccc(N(C(=O)OC(C)(C)C)C2CCCCC2)nc1 72215722 TZNYWKRFRJOXOT-UHFFFAOYSA-N 475.630 6.034 0 40 JKAB COc1cccc(C2=NN(c3nc(-c4ccccc4)c4ccccc4n3)[C@H](c3ccccc3)C2)c1 89469761 VMLHLVVJZBYTBR-NDEPHWFRSA-N 456.549 6.661 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(Nc3cccc(OC)c3)c2c1 100894322 XEVBGJGZQMWNJH-UHFFFAOYSA-N 468.962 5.872 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4Cl)[C@H]3C2=O)cc1 102727353 ODJHQDUYRVGTKL-TZRRMPRUSA-N 462.933 5.180 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@H]2C(=O)N1c1ccc(F)cc1 102733084 MBCNFBVUAFGFST-VJBWXMMDSA-N 473.891 5.078 0 40 JKAB O=C1S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)N1Cc1ccccc1 106680247 GRMHETATBQLJJN-HMAPJEAMSA-N 480.383 6.265 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3cn(Cc4ccc(F)cc4Cl)c4ccccc34)C2=O)c1 106706056 IXTNNZOBKVTTLG-ROTLSHHCSA-N 490.987 7.027 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2cccc3ccccc23)C1=O)N1CCCCC1 106757304 XDMBRQRITRLMRM-UQQQWYQISA-N 486.593 5.468 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Cl)c(Cl)c3)cc2Cl)cc1C 107777319 SSYWIDUHFYIWJZ-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)cc1Cl 108923897 VMXHVEBZJNDBRF-UUASQNMZSA-N 487.748 5.036 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118930427 KJRLFFDMSLSIGS-LLHZKFLPSA-N 488.756 9.029 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)C=C[C@@H]32)C1 118936154 BGCCNRJWJYMBBE-JNYAGXOFSA-N 456.667 6.141 0 40 JKAB Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)[C@H]2[C@H]4CC[C@H](C4)[C@H]2S3)c1 170620991 OIABOPRIYUXOBS-XVUVWMAZSA-N 497.085 6.163 0 40 JKAB O=C1S/C(=C/c2ccc(OCCOc3ccccc3)cc2)C(=O)N1Cc1cccc2ccccc12 214948716 QHWQUBHFOIIBKA-ZXVVBBHZSA-N 481.573 6.534 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1Cc1c(F)cccc1Cl 215175775 DZAGLUYXIUHRDO-WSDLNYQXSA-N 471.912 6.434 0 40 JKAB Cc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1C 222740950 HDSZJVAQVLEKRR-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 223056503 NHWZQZSLIPNMFB-INIZCTEOSA-N 497.488 5.567 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 223139479 CYJXZYNTAXXKIL-HXUWFJFHSA-N 461.071 5.854 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223317968 TVZGWPKPIUDEFQ-QGZVFWFLSA-N 499.866 5.976 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1C[C@@H]1CCCO1 223324247 KTIOPFBMYLELRV-ARBPTSGCSA-N 474.413 5.800 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccco1 223359871 FROWCSDNJIDEFD-IZZNHLLZSA-N 450.567 5.791 0 40 JKAB O=C(NCc1cccnc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223363070 AIWPNJRZSSEVPJ-MUUNZHRXSA-N 483.999 5.364 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(F)cccc1Cl 223369735 PGMLOCKZJHKIIE-ZBLYBZFDSA-N 495.038 5.885 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 223412383 PIDWSOATSMHYKQ-LJQANCHMSA-N 479.448 5.631 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1C 223439239 QFGIRVDDICSRTE-IBGZPJMESA-N 463.043 5.321 0 40 JKAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223703583 DAWANCJATGNGLW-NHCUHLMSSA-N 476.385 5.184 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2cccc(Cl)c2)c1 223781892 ZZADUSXZGNIIMU-JCMHNJIXSA-N 454.979 5.062 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 223829630 UOCAIXFJFOCBDN-RPBOFIJWSA-N 484.581 5.146 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 223901077 SLTKICFHQRAWAH-QFIPXVFZSA-N 481.489 5.950 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1ccc(N2CCCCCC2)nc1 223999245 QCCFTQMGOQIGNU-UHFFFAOYSA-N 457.087 6.304 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)n1C 224123936 IDBBBVPXCBTEQR-LSCRHLIXSA-N 494.108 6.041 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)cc1OC 224268177 JIWSWRJSRDRQHM-UHFFFAOYSA-N 490.600 5.126 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 224373575 CUFBMVUKQDKPLP-MYUZEXMDSA-N 479.045 6.168 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224382799 VMGQZELCZMXNQB-AREMUKBSSA-N 477.048 5.746 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 224437621 WRNZXQBTPZQPAT-LJQANCHMSA-N 459.776 5.272 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 224443800 WPIYNCBTEGXWFW-SXOMAYOGSA-N 464.569 6.342 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccco2)c1C 224559464 DBOJPRZRJFLPHS-LOSJGSFVSA-N 458.587 5.327 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2OC)cc1 224577200 BHNKEHCRLUJYBI-RPBOFIJWSA-N 456.571 5.067 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 224764198 HZRCDWGZPYXJJS-BWAHOGKJSA-N 470.550 5.959 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2)o1 224880836 COLOZKIDERJHGH-XZOQPEGZSA-N 465.937 6.017 0 40 JKAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccccc1Oc1ccccc1)S(C)(=O)=O 224912904 BHBLYBHDXWYIRG-NRFANRHFSA-N 460.640 5.358 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)cc1Cl 224966939 NNXPLXDMKMLQEC-ZEQRLZLVSA-N 476.989 5.417 0 40 JKAB CC[C@@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(C)ccc1C)S(C)(=O)=O 224972770 GZGAYYGLNHQCKA-YADHBBJMSA-N 472.651 5.047 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225311739 SVDWUPVWWWXYSY-KBPBESRZSA-N 490.258 6.175 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 225333948 KPCMYRJLXLCTJQ-GJZGRUSLSA-N 471.812 5.358 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2ccco2)N1c1ccc(OC2CCCC2)cc1 225366665 UQYRJCXAAORWCZ-SVBPBHIXSA-N 484.625 6.023 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 225390742 VCMJRQLGICMTAJ-NDEPHWFRSA-N 488.603 5.294 0 40 JKAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225450655 QQANKWWLFNPFRQ-HSZRJFAPSA-N 461.071 5.588 0 40 JKAB Cc1cccc(C2(C(=O)Nc3ccc(OCCCN4CCCC[C@@H]4C)cc3)CCOCC2)c1 225567289 CWDNGGFPYGHBKZ-QHCPKHFHSA-N 450.623 5.325 0 40 JKAB Cc1ccccc1CSCCCNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225601655 YHHACLFHTMGCLI-UHFFFAOYSA-N 490.738 7.133 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 225649260 AIXZKUPSXSGJQY-MHZLTWQESA-N 493.047 5.448 0 40 JKAB C[C@@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225934630 IEVJMOHAGZMQFC-QGZVFWFLSA-N 468.026 5.645 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 225944238 JMXWEHOKPGVZPD-OYRHEFFESA-N 466.699 5.134 0 40 JKAB CCOC(=O)/C=C/c1cc(Br)c(OC(=O)c2cccc3ccccc23)c(OC)c1 226364626 WVQRZMWOACJZEC-VAWYXSNFSA-N 455.304 5.406 0 40 JKAB COc1cccc(C(=O)N2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCCCC3)C2)c1 257256476 KLQSBTBDVXMYJX-MUUNZHRXSA-N 499.051 5.361 0 40 JKAB O=C1CCC[C@]2(CN(Cc3cccc(OCc4ccccc4)c3)C[C@H]2c2ccc(F)c(F)c2)N1 257278613 OCXYETJEJYPPLR-RBJSKKJNSA-N 462.540 5.182 0 40 JKAB Cc1c(Cl)cccc1S(=O)(=O)NC(=O)c1ccccc1OCc1ccc(Br)cc1 257310386 UEWFYHZUYYBEQZ-UHFFFAOYSA-N 494.794 5.109 0 40 JKAB CCCCOc1ccc(-c2nc3sc(=Cc4ccc(-c5ccc(C(C)=O)cc5)o4)c(=O)n3n2)cc1 263630574 JLEUVQHPRHTCHC-UHFFFAOYSA-N 485.565 5.007 0 40 JKAB Cc1c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)cccc1-c1nc2ncccc2o1 408572575 KJGXXUFUTDLOEX-FYWRMAATSA-N 480.549 5.985 0 40 JKAB COc1ccc(OC)c(N(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 408622238 BMBMHLYPTANWKE-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N3c4cccc5cccc(c45)S3(=O)=O)ccc21 408625196 IJPPYVMRXFKBDW-QGZVFWFLSA-N 469.566 5.504 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 408627941 RSUDCCNSIQQCNA-OAQYLSRUSA-N 480.895 5.978 0 40 JKAB CCc1nc(S/C(=C\c2cc(Br)c(Sc3ccccc3)o2)C(=O)O)n[nH]1 408630545 BJQGOVSTUKGMLH-LCYFTJDESA-N 452.355 5.092 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccc(Cl)cc1Cl)Sc1nc2ccccc2o1 408634621 SNMUJWNXMKFWCI-NHDPSOOVSA-N 472.349 6.931 0 40 JKAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O 408643770 RUUYAQVVMAINOG-GFCCVEGCSA-N 456.167 5.364 0 40 JKAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3Cl)C(=O)[C@H]21 408688325 VZABFYRAAYUGHB-PSGMQZRDSA-N 477.775 5.401 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2ccc(C)cc2C)c1 408696401 BADKHFBGAYKSDB-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(Cl)c2Cl)C1 408700956 OYKAATJFNAAAAW-MRXNPFEDSA-N 485.433 5.165 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@@H]12 408719352 CKBUJGIFIQNDCC-QKENHZOPSA-N 496.006 6.364 0 40 JKAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc2nc(SCc3ccc(Br)cc3)sc2c1 408751319 YZVAMDMPNAIGJU-IRXDYDNUSA-N 487.444 6.031 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S1 408804591 AYVVEDHPUJXPHS-UHFFFAOYSA-N 458.994 6.414 0 40 JKAB O=C1NC(=O)/C(=C\c2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)N1 408817815 MDLSHLZEUGUROL-PXLXIMEGSA-N 484.353 5.754 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O)Nc1ccc(F)cc1 408880196 DZAQYMXDECTOKO-GRSHGNNSSA-N 491.327 6.068 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 408981078 YWAMERFUNDKDQH-MRXNPFEDSA-N 453.592 6.678 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccccc2)cc1 409104077 IOELOZGJLYYPAL-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1ccc(Cl)cc1 409115688 NKUZRXZAXLJJES-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(CC)cc3)n(-c3cccc(C)c3)c(=O)c2c1C 409121815 YCUHXTCNBRLSNH-UHFFFAOYSA-N 491.682 6.310 0 40 JKAB C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 409131416 IZHXRKRODPARIN-YPFLROGLSA-N 473.598 5.279 0 40 JKAB CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2cccc(F)c2)c2ccccc21 409132821 LTMWAJQJVPDUMO-STZFKDTASA-N 452.323 6.074 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21)N1CCCCC1 409145893 RDCUAZGJURORLA-UCQKPKSFSA-N 494.016 5.544 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OC 409149368 CZPRIMOJDSNLLU-MRXNPFEDSA-N 470.772 5.321 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3F)C2=O)c(C)c1 409184581 YFWWSDNGVBUNSR-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O 409213832 UVPUKCRYQIMMJH-XKZIYDEJSA-N 466.534 5.208 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O)c1ccccc1 409224986 MYFRCUZJPXLEOF-OEAKJJBVSA-N 463.942 5.838 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccc(F)cc4)c(Br)c3)C2=O)c1 409243332 XTHCKZNFLMWLNE-LPYMAVHISA-N 495.348 5.569 0 40 JKAB CCOc1c(Br)cc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1Br 409257543 SRWPZDVEZIPVCX-UHFFFAOYSA-N 484.213 5.866 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 409361731 REGZVIMKHSYOIJ-ONUIUJJFSA-N 496.588 6.457 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)c(C)c1 409371024 AJUKDJAKSAUBFE-CIAFOILYSA-N 480.973 6.200 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2cc(Cl)ccc2C)c1 409379445 XQVVPKDOEDTWGO-HSZRJFAPSA-N 498.004 5.434 0 40 JKAB CCOc1cc(-c2ccc(C(=O)O)cc2)ccc1[C@H]1C[C@@H](NC(C)=O)C[C@@H](c2ccccc2)O1 585265548 JEMWVEBFZHPNMK-SCTDOJESSA-N 459.542 5.548 0 40 JKAB CCN1CCCCCCN(C(=O)CC(C)C)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561108 PGKVWAMUEZFADI-RUZDIDTESA-N 464.650 5.588 0 40 JKAB COc1ccc(C(C)C)cc1CN1CCCCCOc2ccc(C(=O)O)cc2Cc2cccc(c2)C1 643583166 SOFCTIPXBXXRAI-UHFFFAOYSA-N 487.640 6.673 0 40 JKAB O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@@]2(C[C@@H](Oc3ccc(F)c(Cl)c3)CO2)C1 2037845629 FGIDYWWRJJLTTL-VOIUYBSRSA-N 474.891 5.116 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 829550 JRZICKIKLMCUBP-UHFFFAOYSA-N 491.709 6.689 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 865619 IJBDUNSWUIEJPV-CABCVRRESA-N 455.267 6.103 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(Cl)ccc3OC)n2)cc1 890705 QSMVYNTYKBBADF-UHFFFAOYSA-N 483.899 5.564 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)c(Cl)c(C)c4)coc3c2)cc1OC 950754 MTRRLFZCYWKUPT-UHFFFAOYSA-N 480.900 6.092 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccccc2)cc1 976962 OSPYUUGFBRRSHW-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2cccs2)Cc2cc3cccc(C)c3[nH]c2=O)c(C)c1 1222485 HBIUOXDDCYLAMN-UHFFFAOYSA-N 466.628 5.214 0 40 JKAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=O)Nc2ccc(Cl)cc2)cc1 1335914 MBLPDERAGXEAAK-UHFFFAOYSA-N 489.959 5.495 0 40 JKAB CCOC(=O)c1c(CSC2=C(C#N)[C@@H](CC(C)C)C(C(C)=O)=C(C)N2)oc2ccc(O)cc12 1436784 GHSRTCFEEGNAHT-QGZVFWFLSA-N 468.575 5.412 0 40 JKAB COc1ccc2ncc(COC(=O)Nc3ccccc3)c(COC(=O)Nc3ccccc3)c2c1 1584835 FTODRNBVWLOKGX-UHFFFAOYSA-N 457.486 5.741 0 40 JKAB CCOc1ccc(-c2c(C)sc(NC(=O)C(c3ccccc3)c3ccccc3)c2C(=O)OC)cc1 1791032 QVSGMMPNOPOMQH-UHFFFAOYSA-N 485.605 6.679 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cc(C)cc(C)c4)c3)nc2c1 1859055 RFAMUWCFQKCGLR-QGZVFWFLSA-N 492.044 7.405 0 40 JKAB O=C(NCc1ccccc1)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1 2054215 ZZEKOUJVLXMVKA-ULJHMMPZSA-N 456.929 5.687 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)sc2c1CCCC2 2085768 XPRNJSJLXBVGRU-UHFFFAOYSA-N 470.594 6.498 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 2183435 DNKVYBVRCNASDS-UHFFFAOYSA-N 462.596 5.310 0 40 JKAB Cc1ccc(NC(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1C 2302269 SAUBZRNLZZIXIK-ZFWWWQNUSA-N 499.356 6.237 0 40 JKAB O=C(Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O)c1ccccc1Br 2305543 PZKLSJRJBHCFAC-UHFFFAOYSA-N 498.174 5.972 0 40 JKAB CCCCCOc1ccc([C@H]2SCC(O)=Nc3c2c(C)nn3[C@H]2CCOC(C)(C)C2)cc1 2358959 MFRUQQALSQCUOW-WMZHIEFXSA-N 457.640 6.315 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1 2400846 PTOQWIWCGOUFOE-QHCPKHFHSA-N 460.917 5.770 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)n1 2404476 QOJYUWNZAUYCKY-KRWDZBQOSA-N 487.762 5.724 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)cc1 2431012 XQNAMOMTTFCFAY-UHFFFAOYSA-N 451.272 5.450 0 40 JKAB biogenic CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc12 2439205 COJHENFPTUOFBQ-UHFFFAOYSA-N 472.537 6.802 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)cc1 2441355 QWXXLVQEKQVKSQ-XMMPIXPASA-N 494.374 6.205 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccccc1 2447289 KHRNHCUCGRGNLP-UHFFFAOYSA-N 455.587 5.824 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)cc1 2635023 JXOFSHHKGWLZJT-UHFFFAOYSA-N 470.352 5.049 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nnc1-c1ccc(C(C)(C)C)cc1 2647145 BBSWJSCDQCGCPZ-UHFFFAOYSA-N 453.999 6.258 0 40 JKAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3cc(F)ccc32)cc1 2688327 GAFQIRUGNMQTQE-UHFFFAOYSA-N 478.907 5.062 0 40 JKAB COC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2739905 OBIRVCWMXFACMW-MRXNPFEDSA-N 470.594 6.435 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1sc2ccccc2c1Cl 2745955 AHRNPUCOGRFJDT-UHFFFAOYSA-N 494.985 5.551 0 40 JKAB C[C@H](C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)n1nc(C(F)(F)F)c(Cl)c1C1CC1 2782139 GQPQLHBCZMCHEZ-MRVPVSSYSA-N 493.791 5.758 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2Cl)cc1OC 2916755 GMFXJWLWKMDLKP-JWQCQUIFSA-N 472.932 5.161 0 40 JKAB CCCCCOc1ccc(NP(=O)(Oc2cccc(C)c2C)Oc2cccc(C)c2C)cc1 3177043 OVQKHBROQKNYPC-UHFFFAOYSA-N 467.546 8.167 0 40 JKAB Cc1ccc(N[P@@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)cc1Cl 3199084 SSWTXHQLZVRMQJ-UMSFTDKQSA-N 493.910 6.236 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c(S(=O)(=O)N2CCCCC2)c1 3231017 FJKRDGHVPOVHTO-UHFFFAOYSA-N 473.982 5.039 0 40 JKAB Cc1ccccc1-n1nc(C)c2c1N=C1C(Cl)=CC(Cl)=CN1[C@H]2c1ccc(C(=O)O)cc1 3293411 VOMXZOJPVVRUSP-NRFANRHFSA-N 465.340 5.839 0 40 JKAB CC(C)c1ccccc1-n1c(SCc2c(F)cccc2Cl)nnc1-c1ccc(Cl)cc1 3338606 OLGAZQYTZSOHKU-UHFFFAOYSA-N 472.416 7.796 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)CSc2nnc(NC3CCCCC3)s2)c2ccccc21 3354999 JKAJHCVXMVKBFD-UHFFFAOYSA-N 462.644 6.416 0 40 JKAB COc1cc(/C=C/C(=O)OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)ccc1OC(F)F 3419900 CJHMGBZFMPLQMX-NRGMSUJUSA-N 486.442 5.800 0 40 JKAB O=C(Nc1cccc(Br)c1)c1cccc(C(=O)Nc2cccc(Br)c2)c1 4151085 GRTGTPTXMZBUNO-UHFFFAOYSA-N 474.152 5.716 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4Cl)cc3)C2=O)c1 6886536 CXOJZIWYJLJTEQ-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CCCCC2)nc(-c2ccncc2)n1 8623013 UFEGPRDQAGLZTP-GVAUOCQISA-N 475.681 5.317 0 40 JKAB biogenic,in-vitro O=C(CCc1nnc(-c2cccc(C(F)(F)F)c2)o1)Nc1nc(-c2ccc3c(c2)CCC3)cs1 8753995 APYTXDKIBJPBCT-UHFFFAOYSA-N 484.503 5.939 0 40 JKAB Cc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c(C)c1 8759629 SZZTXGFDDYCBJC-NRFANRHFSA-N 457.549 5.782 0 40 JKAB CN1CCN(c2ccc(-c3ccc4cc(Br)cc(Br)c4n3)cc2)CC1 8782251 UUGBWZRKWQUCLO-UHFFFAOYSA-N 461.201 5.179 0 40 JKAB Nc1c(C(=O)Nc2ccccc2SCc2ccc(F)cc2)sc2nc(-c3cccs3)ccc12 8818268 CBPLESNUUIZJAN-UHFFFAOYSA-N 491.638 7.291 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(OCCC(C)C)c2)n1 8846124 BUGHIYNURWDEMC-VWLOTQADSA-N 472.516 5.810 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NCCc4c[nH]c5ccc(Cl)cc45)c(C)c3cc2c1C 8878987 YPLYCBGTDUYDFK-UHFFFAOYSA-N 476.960 5.809 0 40 JKAB biogenic CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(Br)c4)o2)N3)C1 8920342 XBJAVRDZJHJLAX-QRQCRPRQSA-N 499.474 7.741 0 40 JKAB CC(C)(C)c1cc(Br)c(CSC(=S)N[C@H]2CCS(=O)(=O)C2)c(C(C)(C)C)c1 9057007 OQKDLJSXFXIFIB-AWEZNQCLSA-N 492.570 5.339 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(C)c2C)cc1 9237071 SIKNVQUVWYGMGG-BJKOFHAPSA-N 485.613 5.358 0 40 JKAB Cc1cc(C)c(C(=O)Nc2ccc(Cl)cc2)c(SCC(=O)c2cc3ccccc3oc2=O)n1 9250067 VUHQXMXMRFWZFV-UHFFFAOYSA-N 478.957 5.686 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CC(C)C 9284404 BDZXRYFQNGQQHS-UHFFFAOYSA-N 496.036 5.239 0 40 JKAB O=C(O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 9288509 HFBAJRLMJHFAFC-QHCPKHFHSA-N 451.309 5.772 0 40 JKAB CCc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccc(Cl)cc2)cc1 9296224 CCRBIZSKZBENKO-QZTJIDSGSA-N 469.054 6.032 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3Cl)s2)c1 9364967 JCXDACOYYRLFKT-UHFFFAOYSA-N 497.429 5.210 0 40 JKAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccc(-c4nccs4)cc3)cc2)c1 9415341 BHLDUKHHAAUCTO-UHFFFAOYSA-N 459.527 5.089 0 40 JKAB Cc1ccc(Cn2nc(C)c(NC(=O)c3cnn4c3N[C@H](c3ccco3)C[C@@H]4C(F)(F)F)c2C)cc1 9435536 UEAUHZXABRVACK-PZJWPPBQSA-N 498.509 5.559 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccc(C(C)(C)C)cc1 9478248 QNPIPYZIMIKPQA-UHFFFAOYSA-N 482.959 6.183 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1cccc(Cl)c1 9546640 GGCXVGKYDXUUPD-CAZKKTPXSA-N 464.746 5.243 0 40 JKAB biogenic C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9586500 ORANCKSBXVRZAK-KSSFIOAISA-N 481.965 5.180 0 40 JKAB Cc1ccc(C(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1NC(=O)c1ccco1 9590541 AKNBPHIGDZPPBF-UHFFFAOYSA-N 485.521 5.162 0 40 JKAB C[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9727355 UEGGRBWUCVENFN-JTQLQIEISA-N 479.559 5.264 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(Br)cc1F 9728349 ZBYALGXOBVYSCF-SNVBAGLBSA-N 467.389 5.362 0 40 JKAB C[C@@H](Sc1nnc(NCc2ccco2)s1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 9777523 WENCKAUDAMOZMJ-GHMZBOCLSA-N 457.408 5.408 0 40 JKAB COc1cc2ncc(C(=O)c3ccc(C)cc3)c(N3CCN(c4ccccc4)CC3)c2cc1OC 9834676 SKKUPWBTWIAVDC-UHFFFAOYSA-N 467.569 5.118 0 40 JKAB COc1ccc(C)cc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 10111824 JQLMQZKYOHAFBV-OAQYLSRUSA-N 494.657 5.374 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)cc2s1 10127899 QRURTDLKGYNKSY-UHFFFAOYSA-N 471.579 5.483 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2c3ccccc3C[C@@H]2C)cc1 10449818 CECOGBHKGYHCDZ-QHCPKHFHSA-N 496.632 5.982 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)CCc3ncc(-c4ccc(Cl)cc4Cl)o3)sc2c1 11326725 ZVLMPYOFASLJAB-UHFFFAOYSA-N 496.397 5.233 0 40 JKAB COc1ccc(CCN(C)C(=O)CSc2ncnc3scc(-c4ccc(F)cc4)c23)cc1OC 11497915 PJCIAEKUKPUOAV-UHFFFAOYSA-N 497.617 5.308 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)c3c(C)noc3n2)cc1 12177771 CDTFADCIHKQYMQ-UHFFFAOYSA-N 495.539 5.105 0 40 JKAB Clc1ccc(COc2ccc([C@@H]3Oc4ccccc4[C@@H]4CC(c5ccccc5)=NN43)cc2)cc1 12192482 IOGLGFVQSPMDRW-YTMVLYRLSA-N 466.968 7.161 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1ccsc1)c1ccc(Cl)cc1 12482887 XGKZQIIENAMISR-RUZDIDTESA-N 485.024 6.307 0 40 JKAB COCCCNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1c(C)cccc1C 12546441 GXEMKHZKWZITJB-UHFFFAOYSA-N 485.653 6.068 0 40 JKAB Cc1cccc2cc(CN(C(=O)c3sc4cc(F)ccc4c3Cl)C3CCCCC3)c(=O)[nH]c12 12643644 GVNHZPILNOVJFK-UHFFFAOYSA-N 483.008 6.819 0 40 JKAB Brc1ccc(-c2csc3ncnc(NCc4nnc5n4-c4ccccc4CC5)c23)cc1 12736774 ORYJWYAOONWUDN-UHFFFAOYSA-N 489.402 5.412 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3cccs3)cs2)c1 12774531 JNIDRLODCBAKLM-UHFFFAOYSA-N 490.031 5.602 0 40 JKAB CC1CCN([C@H](CNC(=O)c2ccccc2NC(=O)c2cccs2)c2cccs2)CC1 12918804 MJUHCDRVZHEYOX-HXUWFJFHSA-N 453.633 5.265 0 40 JKAB COc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(C)c2)cc(OC)c1OC 13026228 KSSXQLFGLFXNMZ-VWLOTQADSA-N 492.572 5.061 0 40 JKAB Cc1cc(-c2csc(NC(=O)C(c3ccccc3)c3ccccc3)n2)c(C)n1C[C@H]1CCCO1 13060009 WKJFRZHQPHNATK-HSZRJFAPSA-N 471.626 6.178 0 40 JKAB COc1cc(C=C(C(=O)Nc2ccccc2C)C(=O)Nc2ccccc2C)ccc1OC(C)C 13069951 FVVINBRPGYLDRD-UHFFFAOYSA-N 458.558 5.760 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccs2)[C@H]3c2ccc(OCC)cc2)cc1 13301825 YBMHHMGLHNIBLN-HDQWXURESA-N 486.637 6.982 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2c(C)cc(C)cc2C)c1 13497991 PBNGJRBNWOLWLU-MUUNZHRXSA-N 490.669 6.058 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500830 DOYQSZOMVWRPIY-RUZDIDTESA-N 488.611 5.621 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)c(C(=O)O)c1OC 13551513 IYFAHPNSDSFLCK-LXFBAYGMSA-N 480.520 5.798 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)c1 13551857 KDBVBBPEDUUMLI-JOCHJYFZSA-N 490.650 5.828 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)c3ccc(N4CCCC4=O)cc3)nc2-c2ccc(C)o2)o1 13568449 DGYYQNZIFUIVHX-UHFFFAOYSA-N 474.542 5.110 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2ccc(NC(=O)/C=C(\C)C(=O)O)cc2)c2ccccc2)c1 13579131 ORNIUCYHNPIMGF-VUNQTZOZSA-N 476.554 5.137 0 40 JKAB CC(=O)c1cccc(NC(=O)c2cc3cc(N(Cc4ccc(C)cc4)S(C)(=O)=O)ccc3s2)c1 13584239 HZODJNGKVLANIE-UHFFFAOYSA-N 492.622 5.631 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)Nc3ccccc3F)cc2c1 13584395 KGEZXCJUIQJARI-UHFFFAOYSA-N 488.993 5.912 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 13628890 OCPAFYUOYDDIFP-UHFFFAOYSA-N 473.642 6.487 0 40 JKAB C[C@H](NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13670046 VBYYZUVHCQBFGH-SFTDATJTSA-N 494.657 5.808 0 40 JKAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 14117545 DLTXZARIJXXCDQ-UHFFFAOYSA-N 464.513 5.243 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)CC1 14271857 TZSZUFCNDZSEKU-UHFFFAOYSA-N 456.826 6.010 0 40 JKAB CCCOc1cccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)c1 14272833 UQXPAOKTOKGXMJ-UHFFFAOYSA-N 471.605 5.925 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(C)c(C)c3)CC2)cc1 14291231 CLQBSGKPIHQTGG-UHFFFAOYSA-N 461.993 5.480 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1 14361440 PCRPRVCPQAYYLX-LFIBNONCSA-N 497.986 5.893 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(COc2c(Cl)cc(Cl)c3ccc(C)nc23)cs1 14674838 VFVDJGXDLVMRIG-UHFFFAOYSA-N 458.370 6.570 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cc2ccccc2o1 15018954 GFMIMGBLXUCJCZ-UHFFFAOYSA-N 471.380 5.513 0 40 JKAB COc1ccc(Br)cc1[C@@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1 15082142 XIZHJSNDKYKGCX-AWEZNQCLSA-N 458.333 5.359 0 40 JKAB COc1ccc(C(=O)Nc2ccc3c(=O)cc(-c4ccc(C(C)(C)C)cc4)oc3c2)cc1OC 15729328 CBBYHZNRJARHPC-UHFFFAOYSA-N 457.526 6.027 0 40 JKAB biogenic COC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1cccc(Cl)c1C 16065345 WLESRRFGOVOVFL-ZBFHGGJFSA-N 493.004 5.285 0 40 JKAB Cc1ccc2nc(-c3ccc(CNC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3)oc2c1 16348628 DEGBMAAQIMTPGI-UHFFFAOYSA-N 477.347 7.300 0 40 JKAB CCOc1cc(CNCc2ccccc2Cl)ccc1OCc1ccc(Cl)cc1Cl 16689161 LUMAYKSBPZXGKC-UHFFFAOYSA-N 450.793 6.914 0 40 JKAB O=C(CSc1nnc(/C=C/c2ccccc2)c(O)n1)Nc1ccc(Oc2ccccc2)cc1 16806901 LNAPPXBVXBAEAA-LFIBNONCSA-N 456.527 5.271 0 40 JKAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)c1ccc(Cl)cc1 17192644 BZBVHNYZAOSWTD-UHFFFAOYSA-N 493.013 5.320 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)NCCSCc1ccc(Cl)cc1Cl 19933816 MVMPKGWPWGFNTN-UHFFFAOYSA-N 469.286 6.583 0 40 JKAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 19934129 BPXCMZVINYDKPO-MRXNPFEDSA-N 493.412 5.075 0 40 JKAB Cc1ccc(C2=NC3(CCCCCC3)N=C2SCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 20152215 LOSHKVDUZSZZEF-UHFFFAOYSA-N 474.457 6.925 0 40 JKAB Cc1ccc(Cl)cc1-n1c(=O)c2sc3ccccc3c2n(Cc2cccc(F)c2)c1=O 20354875 WHWAYBYGSDXCGB-UHFFFAOYSA-N 450.922 5.516 0 40 JKAB Cc1ccc([C@H](NC(=O)COc2ccc(C(C)C)cc2Br)c2ccccc2)cc1 20454474 IAUAKWCFCSSBLI-RUZDIDTESA-N 452.392 6.166 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccc(F)cc3)CC2)N=C1c1ccc(OC)cc1 20578189 CMBXRNBDNLHRDI-UHFFFAOYSA-N 454.571 5.203 0 40 JKAB O=C1Nc2ccccc2CC[C@H]1Sc1nnc(-c2ccc(Br)cc2)n1C1CC1 20731797 WXBIWAXPMFHPMH-GOSISDBHSA-N 455.381 5.088 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 20766812 BEAVALHPUROXTM-UHFFFAOYSA-N 458.942 5.181 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 22275621 VGLYINBOYJQHLN-UHFFFAOYSA-N 477.413 5.698 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccc(Cl)cc2C)cc1 22277473 IRAFKJMIJHGDAC-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2s1 22578867 XOSDGZICHFIVFT-UHFFFAOYSA-N 467.403 5.469 0 40 JKAB O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 22757283 FXICTNDUWYHDLN-UHFFFAOYSA-N 496.954 5.824 0 40 JKAB CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1 22955390 DOEQVBSZCONDLB-UHFFFAOYSA-N 478.618 5.115 0 40 JKAB COc1ccc2nc(NC(=O)c3cnn(-c4cccc(Cl)c4)c3C(F)(F)F)sc2c1 22968733 QSZVHDVTTYEBPZ-UHFFFAOYSA-N 452.845 5.415 0 40 JKAB C[C@@H](NC(=S)Nc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182387 LJUKHFNMUDXQPA-WZONZLPQSA-N 454.640 5.126 0 40 JKAB O=S(=O)(NC[C@@H](NC(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 25515054 ZHHZLSBYDRGLCT-AREMUKBSSA-N 477.029 5.739 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C)cc3C)ccc2Cl)cc1 30848532 XHCROINNXJNBFB-SFHVURJKSA-N 456.995 5.557 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1 32116477 UYMDDGQRJVTFLD-GOSISDBHSA-N 473.598 6.416 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)NC1C2CC3CC(C2)CC1C3 32119065 UFJLNDICCDCBJV-NSCUHMNNSA-N 469.217 5.174 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1 32676221 BCJBTZRIHMCVEG-LJQANCHMSA-N 497.016 5.258 0 40 JKAB COc1ccc(C)cc1NC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C)cc3)sc2c1 33018340 OYYKBXKHOSKYMG-UHFFFAOYSA-N 492.626 6.297 0 40 JKAB CC[C@@H]1CCCCN1CC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C)c1)CC[C@@H](C(C)(C)C)C2 33912334 DNSDVZRCKQMJSK-IFMALSPDSA-N 495.733 6.663 0 40 JKAB COc1c(I)cc(C(=O)Nc2ccccc2C)cc1OCc1ccccc1 34702576 SVEMQKLOYHYVIM-UHFFFAOYSA-N 473.310 5.440 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)C(C)(Cl)Cl)[C@@H](c3ccc(Cl)cc3)[C@@H]2C1 38233180 JTSFZSHMMZBZQD-DPOSUVKRSA-N 496.265 7.556 0 40 JKAB CC[C@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 44839682 RAJGODRGOODXOR-NDEPHWFRSA-N 498.648 6.272 0 40 JKAB Cc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccccc1Br 45891007 MLVXIYIXJVSWPH-UHFFFAOYSA-N 476.994 5.425 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3ccsc3c2=O)cc1C 57426349 HCGOGRIQGIEXQB-UHFFFAOYSA-N 467.591 5.301 0 40 JKAB CC(C)(C)c1noc(-c2ccccc2C(=O)N[C@H]2CCCc3c2cnn3Cc2ccccc2)n1 58246226 YJNPQBYMMYMVGN-QFIPXVFZSA-N 455.562 5.086 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1C 58960106 SPDFAANNOPIXHO-UHFFFAOYSA-N 451.901 6.163 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)ccc1OC(=O)c1ccccc1 59194564 JQZNSKXYSFTWQB-UDWIEESQSA-N 482.319 5.956 0 40 JKAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)[C@H](C)Oc3cc(C)ccc3Cl)n2)cc1 59299853 JBKTWJLLMJPYBP-GJZGRUSLSA-N 457.983 5.375 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1c1ccc(Cl)c(Cl)c1 59418230 MQLVNQGWSYPEGT-SRZZPIQSSA-N 474.340 6.952 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc(Cl)cc1Cl 59559220 LFWDLOJRJHUWQC-UHFFFAOYSA-N 474.819 6.221 0 40 JKAB CCc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)c(Br)c3)no2)cc1 67207652 XPJIJNRQXABAGP-UHFFFAOYSA-N 469.314 5.308 0 40 JKAB O=C(Nc1cccc(OC2CCCC2)c1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 70038816 UBKBIHSKXTWKQX-UHFFFAOYSA-N 471.395 5.261 0 40 JKAB CC(C)(C)OC(=O)N(c1ccccc1)c1ccc([C@@H]2CCCN2C(=O)OCc2ccccc2)cn1 72215797 GLXLEZCFFSRVNI-DEOSSOPVSA-N 473.573 6.629 0 40 JKAB O=C(COc1ccc(Cl)cc1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 96398754 ACAHMXQUKMSWIH-OYHJIGNTSA-N 492.953 6.820 0 40 JKAB COc1cc([C@@H]2C3=C(O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3nc(C)nn32)cc(OC)c1OC 102621730 SXVPOQJNHLJZHE-IQMFZBJNSA-N 480.952 5.331 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc2ccccc2c1 104052851 MJTKQAHOJOLYPR-PKAZHMFMSA-N 478.573 5.588 0 40 JKAB O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4Cl)C3=O)o2)cc1Cl 106734087 RTHWOYLKLMXZLW-OCKHKDLRSA-N 492.311 6.327 0 40 JKAB Clc1ccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 107028132 DJYWQTJOWXPWOC-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB CCOc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCc1ccc(F)cc1 107653600 FEUYQZJJVMFIRG-UHFFFAOYSA-N 466.416 5.973 0 40 JKAB C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccs1 108879096 ZUIMXOACTKVJSS-LTIDMASMSA-N 473.067 6.388 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1cc(-c2ccccc2Cl)nc2ccccc12 197483844 CUEYKCXNYWNPJO-LJAQVGFWSA-N 477.947 7.336 0 40 JKAB Cc1c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c2ccccc2n1Cc1ccccc1F 205705034 RJTALXVYTZEFKQ-WSDLNYQXSA-N 466.534 5.125 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2)cc1 216469984 XWHCYRFYAMEAHQ-NDEPHWFRSA-N 484.621 5.648 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 222502394 SWXWPHRETCZUDC-JPYJTQIMSA-N 477.070 5.304 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 222541277 KBHIVCDXIDEHFI-HSZRJFAPSA-N 459.030 5.348 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 222657870 BJJZQJDCBZLAFD-HSZRJFAPSA-N 495.516 6.175 0 40 JKAB C[C@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222941450 OOHQNZYCTMFGNE-IBGZPJMESA-N 480.605 5.162 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1C 222942086 AEJYRKKVHJDXMF-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1Cl 223452837 JKVRPEHUNXWYJX-DEOSSOPVSA-N 487.402 5.451 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccncc1 223513971 SAEOHPRYSFJOHP-GOTSBHOMSA-N 481.408 6.216 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223756287 LPZIKJPHEKONQH-IZZNHLLZSA-N 460.647 6.191 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1 223969382 UTJQJMFBRQFFLP-LXFBAYGMSA-N 472.629 5.183 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 223998829 YLOSHZWXJCUJLI-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 224143576 AVVPNIFQPARBJU-HHHXNRCGSA-N 493.047 5.502 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1c1ccccc1 224182275 QKWKIMXXWIDWKT-XZOQPEGZSA-N 466.393 6.826 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1NC(=O)C(C)C 224252224 CCDAOOMVBKLTPG-UHFFFAOYSA-N 491.034 6.250 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224257890 JRGACMNBMFIOSK-MUUNZHRXSA-N 470.657 5.709 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224344880 DJNCKOKZLRIJHH-HHHXNRCGSA-N 491.075 6.054 0 40 JKAB Cc1cccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224731586 ARAGFYWRMGVICQ-GOSISDBHSA-N 461.433 5.711 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224789697 WDRBHEWAAFDERB-MUUNZHRXSA-N 454.614 5.236 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224889848 NJKXMZXYWAOCGQ-INIZCTEOSA-N 485.311 5.075 0 40 JKAB COc1ccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224925228 GAHOTRSTHHMPAB-KRWDZBQOSA-N 477.432 5.411 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Br)cc3F)o2)c(OC)c1 224933460 PXDRWYAGJKZFDS-UHFFFAOYSA-N 497.320 6.180 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224942502 HVIVLUMXULCIGE-UHFFFAOYSA-N 488.168 7.330 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224950358 KWXSFXQFDSEZPR-HHHXNRCGSA-N 490.619 5.294 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 225024726 UDXKAKDMOPREJX-SANMLTNESA-N 466.622 5.111 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225284196 UONRGDSYPXZGPC-LSDHHAIUSA-N 487.880 6.071 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 225325395 AVAKJTRWDIGLID-QHCPKHFHSA-N 495.447 5.495 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 225327274 XAWNTKMKRVFJGV-NRFANRHFSA-N 485.839 5.668 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 225485470 MSHTVQUEARGROI-MHZLTWQESA-N 495.038 5.968 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccccc3F)no2)n1Cc1ccc(F)cc1 225529973 QXDZEJJPZOKKBT-UHFFFAOYSA-N 462.481 5.065 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 225615597 UIMUCYPPTNYDOP-XXBNENTESA-N 461.071 5.604 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)c1 225626098 VRSCBROSTQNMLG-SVBPBHIXSA-N 487.673 5.453 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 225635549 REMIJEVFPJXTJN-CJFMBICVSA-N 457.058 6.118 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)c1 225638752 WIVFUXONFCCMQR-NSOVKSMOSA-N 495.652 5.490 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)CC1 225836542 QBMYJFPXBTYGIO-UHFFFAOYSA-N 452.986 5.103 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1nc(Cl)cc(N2CCCCC2)n1 225975682 SGNMUHBFVDBFIU-UHFFFAOYSA-N 464.466 5.572 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N(C)c2ccc(C)c(C)c2)Cc2ccccc2)c(C)c1 226033589 HEJRDQBTUJZCGO-UHFFFAOYSA-N 464.631 5.083 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@@H](C)C[C@H](C)C[C@H]4C)cc3n2)cc1OC 248129500 ISORUJPEZBIVOA-QKDCVEJESA-N 476.499 5.081 0 40 JKAB CCC(C)(C)[C@@H]1CC[C@H]2Oc3c(cc(NS(=O)(=O)c4ccc(C(C)C)cc4)c4ccccc34)[C@H]2C1 252441476 XSBUJIPBMPLAHN-LFGPKHSOSA-N 491.697 7.845 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCC[C@H](c4ncc(Cc5cccc(F)c5)o4)C3)on2)c1 257233542 GPRFUGCCICPGNS-IBGZPJMESA-N 461.493 5.088 0 40 JKAB C[C@]1(NC(=O)CCO)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2ccccc2Oc2ccccc2)C1 257321534 WCBXTWQTXDUWMG-WEWMWRJBSA-N 465.977 5.982 0 40 JKAB O=C(c1cc(-c2ccccc2F)n[nH]1)N1CCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257340651 ZHBCDLYRALGVES-QFIPXVFZSA-N 450.901 5.425 0 40 JKAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Sc2ccccc2)c(Cl)c1 408557524 NHZKBQMATYQQEZ-UHFFFAOYSA-N 491.034 5.197 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1NC(=O)c1ccc(Cl)cc1Cl 408559747 YKCMWSAEXVIIJV-UHFFFAOYSA-N 493.412 6.179 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 408618320 FIHUJPAJGQENMB-CQSZACIVSA-N 495.384 5.100 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3)cc2)cc1 408638060 BSWCPSJRNUOPRQ-QGZVFWFLSA-N 497.422 7.075 0 40 JKAB Cc1cc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)c(C)cc1Br 408646955 QNYKFYPRJGHTCU-UHFFFAOYSA-N 452.348 5.380 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC=C(C)C[C@@H]2C1=O 408653449 PUUNYKBTBCQORO-CNNODRBYSA-N 499.394 5.353 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccccc1N1C(=O)c2ccc(Br)cc2C1=O 408674136 XOMCSXOKRYYLIG-UHFFFAOYSA-N 469.722 5.464 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CCCN(c1ccccc1)S(C)(=O)=O 408677373 CIQHLLIVVGUYPC-UHFFFAOYSA-N 468.644 5.472 0 40 JKAB Cc1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccc(Br)cc2)c(C)c1 408692722 SYBPEICIBBRJTN-UHFFFAOYSA-N 461.363 5.244 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408694162 DCJDXCVMSXOIPY-NRFANRHFSA-N 479.385 5.590 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccc(F)cc2)cc1C 408699434 WVRRBIMLDKWFDO-UHFFFAOYSA-N 463.896 5.383 0 40 JKAB CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)OCC(=O)c1ccc(Cl)cc1 408736350 AYVZXWSRVXUOEN-VWLOTQADSA-N 463.961 5.039 0 40 JKAB CCCCCCC1=NN(C(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)[C@@](O)(C(F)(F)F)C1 408958225 XXYNVVBJUNNWFR-SANMLTNESA-N 490.566 6.201 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1 409003195 FGAFRNHOSQTIFX-UHFFFAOYSA-N 497.060 5.012 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(Br)c1OCC 409007127 OCIJVBGSNRYGOG-RGEXLXHISA-N 476.392 5.526 0 40 JKAB COc1ccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)cc1 409111213 BNKGATVWBZIQJX-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB CCCc1sc2nc(SCc3ccc4ccccc4c3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409113191 IKYBHXHNLSKKIR-UHFFFAOYSA-N 491.081 7.807 0 40 JKAB O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1ccc(Cl)c(Cl)c1 409156870 PFUNFBSQLZWZGY-UHFFFAOYSA-N 464.374 5.565 0 40 JKAB CCCCOc1ccc(C2=N/C(=C/c3cccc(OCc4cccc5ccccc45)c3)C(=O)O2)cc1 409177127 BKAWKDWITRBNAM-ZTKZIYFRSA-N 477.560 6.942 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 409189409 GGRXNUAEUTUTBK-CKWWZSKKSA-N 487.939 6.010 0 40 JKAB Cn1c(-c2ccc(Cl)cc2)c(-c2ccccc2)s/c1=N\C(=O)c1ccc(C(C)(C)C)cc1 409193561 GPPRTYJPQFTBDI-WCTVFOPTSA-N 461.030 7.113 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(C)c(C)c2)nc1-c1ccc(Cl)c(Cl)c1 409204672 JIEMJDZQTKIMPH-UHFFFAOYSA-N 475.441 7.288 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)o1 409229931 WBOQMRKXPIHKFX-RGVLZGJSSA-N 470.909 5.723 0 40 JKAB O=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CC[C@@H](c2ccccc2)C1 409331210 DCKHFTNDWLFIKT-RUZDIDTESA-N 470.576 6.985 0 40 JKAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C1=O 409374570 UBKQSNRMUKFMBQ-KOMLCTQHSA-N 452.576 5.464 0 40 JKAB O=C(COc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1Cl)Nc1ccc(Cl)cc1 409379795 ZWKOZIKNXNRCRV-UHFFFAOYSA-N 470.183 6.930 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C)ccc2Cl)cc1C 409411066 TWBSRPPHVKXAGC-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB O=C(O)Cc1c(-c2ccc(Cl)s2)oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c12 524729864 MEMFVDCFNSVVEB-UHFFFAOYSA-N 452.871 5.921 0 40 JKAB biogenic CC(=O)N1CC2=C(C1=O)[C@H](c1ccc3ncccc3c1)c1cn(CC(C)C)c3cccc(c13)N2 524731481 ZNQFFCBRLUHLGV-RUZDIDTESA-N 450.542 5.046 0 40 JKAB biogenic Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccc1F)CCOCCO2 643565937 MGHRBNJFMXEEOL-UHFFFAOYSA-N 486.587 6.100 0 40 JKAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccccc3Cl)ccc21 643583403 BZDRVHJMYFCVOJ-UHFFFAOYSA-N 470.057 5.355 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(Cl)c(Cl)c2)n2nc(-c3cccs3)nc2N1 645563 HYIDLGGHDGMHED-IBGZPJMESA-N 483.384 5.636 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 922087 ZLEWEQWHYUUQQG-MHZLTWQESA-N 494.632 5.657 0 40 JKAB COc1cc(C(=O)N(Cc2ccco2)c2nc(-c3ccc(F)cc3)cs2)cc(OC)c1OC 932856 ACFXGOQJODEDEY-UHFFFAOYSA-N 468.506 5.415 0 40 JKAB CCOC(=O)[C@@H](Oc1ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc2c1)c1ccccc1 1237898 WZXFVSDJXHWWBT-VWLOTQADSA-N 460.482 5.160 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCCO2 1333521 LQCLSJSQRUAUJH-VWLOTQADSA-N 476.598 5.356 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375079 CNWJYTBXFGCAEA-SANMLTNESA-N 498.656 5.395 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(F)cc2)N(c2ccc(Br)cc2)C3=O)cc1 1404605 NUMFCNLTUPWLOA-DEOSSOPVSA-N 492.348 6.127 0 40 JKAB COc1cc([C@H]2Nc3ccc(Br)cc3[C@@H](c3ccccc3)O2)cc(OC)c1OC 1794047 NHKCLLHEAXTILT-GGAORHGYSA-N 456.336 5.705 0 40 JKAB Cc1nc(S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)c2c3c(sc2n1)CCCC3 1802679 NUDJRBRSVDIGSZ-IBGZPJMESA-N 486.062 5.846 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 1838198 VXWLLPUKOADKOB-VMPITWQZSA-N 473.322 6.663 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 1838827 NYDLJCFALKISJQ-FARCUNLSSA-N 491.733 7.255 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1 1861177 ZGDROTXAVMTERX-UXBLZVDNSA-N 453.325 6.771 0 40 JKAB Cc1cc2nc(-c3ccc(NC(=O)c4ccc(I)cc4)cc3O)oc2cc1C 2063370 AWQUTVQOEMLHKR-UHFFFAOYSA-N 484.293 5.674 0 40 JKAB CC(C)(C)c1ccc(C(=O)Oc2ccc3ccccc3c2[C@@H](c2ccccc2)N2CCCCC2)cc1 2077418 RMDRZRONVDYXPT-WJOKGBTCSA-N 477.648 7.932 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc2c1CCCCC2 2083736 RQDYUJUMUIVAFE-XMMPIXPASA-N 479.667 7.056 0 40 JKAB COc1ccccc1CNC(=O)c1cc2c([nH]c3ccccc32)c(-c2cc(OC)c(OC)c(OC)c2)n1 2122866 SLVBHSNLWUMDNB-UHFFFAOYSA-N 497.551 5.348 0 40 JKAB biogenic CCn1c2ccccc2c2cc(-n3c(-c4ccc(OC)cc4)nc4nc5ccccc5nc43)ccc21 2258174 BCQADWQXMVFLDV-UHFFFAOYSA-N 469.548 6.772 0 40 JKAB O=P(Oc1ccccc1)(Oc1ccccc1)O[C@H](c1ccccc1)C(Cl)(Cl)C(F)(F)F 2275879 LKMJZAJMOTZCRV-LJQANCHMSA-N 491.229 7.747 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)cc3n2)cc1 2313620 CCXBZSGWVIBTIP-UHFFFAOYSA-N 477.351 6.802 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3cccc(Br)c3)nnc2-c2cccc(Cl)c2)cc1 2359621 OBBWEXOKRDTTTH-UHFFFAOYSA-N 498.833 6.634 0 40 JKAB CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Br)cc1)N(c1ccccc1)C(=O)C2 2409039 WSVGWVGWWRQAJT-RUZDIDTESA-N 466.375 5.925 0 40 JKAB Cc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(Oc4ccccc4)cc1)C(=O)N3C(C)(C)C[C@@H]2C 2439064 YOGRBDYBDHCTJQ-SLQAJWMNSA-N 484.621 6.353 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 2445291 RCPIJJLBBHCCBF-JOCHJYFZSA-N 488.952 6.123 0 40 JKAB COc1ccccc1NC(=O)c1cc2cc3c4c(c2o/c1=N\c1ccc(C)cc1)CCCN4CCC3 2689213 XTBQRQAYRQYGHI-KTMFPKCZSA-N 479.580 5.933 0 40 JKAB CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)[C@H](C)CCc4ccco4)cc3n2)cc1 2730098 IFZJBRKEJSRBCS-QGZVFWFLSA-N 484.522 6.225 0 40 JKAB Cc1cc2nc(-c3cc(NC(=O)c4cc(Br)ccc4Cl)ccc3Cl)oc2cc1C 2737275 CKPMHTADRQZBRB-UHFFFAOYSA-N 490.184 7.433 0 40 JKAB O=C(Nc1ccccc1)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 3055202 XZJSBHKQYNFSJS-KRWDZBQOSA-N 467.809 5.644 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)CCCCC2)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 3266505 QDTJSUBMHPIKNX-INIZCTEOSA-N 489.572 5.950 0 40 JKAB Cc1ccc(-n2c(SCc3ccccc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1Cl 3317216 BUBDICFNHAMWBZ-UHFFFAOYSA-N 487.477 7.234 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)c1c(-c2ccccc2)[nH]c2ccccc12 3325707 YUHMJKBRCGTKFQ-UHFFFAOYSA-N 479.392 6.902 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)Nc1ccc2c(c1)OCO2 3350657 NXPYUYVKPAZKJW-OAHLLOKOSA-N 470.620 5.284 0 40 JKAB Cc1ccc(-c2nc(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)cs2)cc1 3415551 YUEPTCAPFUIBKZ-SFHVURJKSA-N 454.646 5.910 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 3446531 JRIBKOBLKTVQPL-FDDCHVKYSA-N 455.583 5.060 0 40 JKAB O=C(OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2)c1ccc(OC[C@H]2CCCO2)cc1 3450856 CRBKEDCYAMKIPB-SHQCIBLASA-N 464.489 5.348 0 40 JKAB CC(=O)Oc1ccc([C@]2(C)CC(C)(C)NC(=S)N2c2cccc(C(F)(F)F)c2)c(OC(C)=O)c1 4081554 RPJSIPROPRZLEP-QHCPKHFHSA-N 494.535 5.335 0 40 JKAB Cc1ccc(NC(=S)N(CCc2ccccc2C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1 6195365 KMBQMRRPCSEAHA-UHFFFAOYSA-N 499.636 5.624 0 40 JKAB C=CC(=O)N1c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2C(C)=CC1(C)C 6461730 BPILECHTMUMJFO-UHFFFAOYSA-N 469.628 7.784 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 6601079 LPEUFNHFAQFANX-RUZDIDTESA-N 482.671 5.974 0 40 JKAB Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3cccs3)cc(-c3ccccc3)c12 8451095 OVTLIHAPPKSHJH-UHFFFAOYSA-N 456.548 6.234 0 40 JKAB COc1ccccc1[C@@H]1OC(c2ccccc2)=C(c2ccccc2)C(=O)N1c1ccc(C(C)=O)cc1 8452108 UBHRUAWRSJTBTD-HKBQPEDESA-N 475.544 6.528 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1)Nc1ccccc1Cl 8604931 SYCBLNSVORNQQK-UHFFFAOYSA-N 465.918 5.168 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2OC)CC1=O 8606519 ZCVLACAWCLNOML-QHCPKHFHSA-N 483.612 5.987 0 40 JKAB COc1ccccc1C1=NN(C(=O)c2onc(-c3ccccc3Cl)c2C)[C@@H](c2ccco2)C1 8734908 HQZOUFODGOHJLV-HXUWFJFHSA-N 461.905 5.897 0 40 JKAB CCOc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](C)N3C2=O)cc1 8789915 HFEQVOOIAXJGHK-GKVSMKOHSA-N 494.551 5.273 0 40 JKAB biogenic CCOc1cc(/C=C2\SC(=O)N(c3cccc(O)c3)C2=O)ccc1OCc1ccc(Cl)cc1 8820712 POQQUDIFTPOANZ-QRVIBDJDSA-N 481.957 6.264 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 8832133 DPWZAWYIXVYXDH-UHFFFAOYSA-N 460.961 7.213 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@H]2c2cccc(OC)c2)cc1 8845515 QUURUQKUWBTENJ-HHHXNRCGSA-N 483.568 5.204 0 40 JKAB CCCCOc1ccc(-n2c(N)c(C(=O)N[C@H](C)CCCC(C)C)c3nc4ccccc4nc32)cc1 8871077 FIGXMJJILSLZTI-HXUWFJFHSA-N 487.648 6.279 0 40 JKAB C[C@]12C(=O)N(c3ccccc3C(=O)NCCC3=CCCCC3)C(=O)N1CCc1c2[nH]c2ccccc12 8918452 NWQHUOHAWSYDSB-LJAQVGFWSA-N 482.584 5.028 0 40 JKAB biogenic COCCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1-c1cccc(C)c1 8965768 OIYMAQNOTQIWEG-UHFFFAOYSA-N 480.659 5.403 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3cccc4ccccc34)n2)cc1Br 9011701 OGALCZFDKZUVBV-UHFFFAOYSA-N 498.427 5.861 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccccc1C(F)(F)F 9059460 NIWADHDALBOLIS-GFCCVEGCSA-N 471.426 6.301 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccc(Cl)cc2)cc1 9307846 AISPFBMUMMFAOV-UHFFFAOYSA-N 487.387 6.419 0 40 JKAB Cc1c(Cl)c(C)c(C2=NON3N(C(=O)c4cccs4)c4ccccc4N23)c(C)c1Cl 9354569 QUQMFHAMASFJAR-UHFFFAOYSA-N 459.358 5.886 0 40 JKAB Cc1ccc(-c2c([C@@H]3c4ccccc4C(=O)N3[C@H](C)c3ccccc3)c3ccccc3n2C)cc1 9355490 SFMUHDKPSOFDEJ-UVDDSOTQSA-N 456.589 7.460 0 40 JKAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3cc(Cl)ccc3Cl)scc12 9381329 DSRLZFXHSPPWPC-UHFFFAOYSA-N 488.352 5.183 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nc3c([nH]c4ccccc43)c2=O)cc1 9416388 AXCXDNWMRXDEEF-UHFFFAOYSA-N 498.608 5.559 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 9435358 WLPCXUIJDFBMKO-INIZCTEOSA-N 477.001 5.273 0 40 JKAB Cc1cc(N2C(=O)c3oc4c(Cl)cc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)no1 9450932 FFRCWBLZIWGTQB-FQEVSTJZSA-N 483.351 6.444 0 40 JKAB Cc1ccc2nc(N3N=C(c4cccs4)C[C@H]3c3cccs3)nc(-c3ccccc3)c2c1 9495183 XSUWUSNIPBJRMB-QFIPXVFZSA-N 452.608 7.084 0 40 JKAB Cc1ccc(NC(=O)Cc2csc(-c3ccsc3)n2)cc1S(=O)(=O)Nc1ccccc1F 9503795 YNRDAEYPVNRIIP-UHFFFAOYSA-N 487.603 5.301 0 40 JKAB O=C(CSc1nc2ncc(Br)cc2[nH]1)Nc1ccccc1Oc1ccccc1 9508085 KFGKLRCFGHEMQY-UHFFFAOYSA-N 455.337 5.244 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2coc3cc(C)ccc23)c1 9508258 NCGAJYYJGJGSHT-UHFFFAOYSA-N 478.570 5.146 0 40 JKAB CCCCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nc2sc(C)c(C)c2c1=O 9588656 ZBZGQYRJOXDRSZ-UHFFFAOYSA-N 486.619 5.234 0 40 JKAB COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1C1=NC(=O)[C@H](CC(=O)Nc2cccc(C)c2)S1 9597358 GICCECBKNHBBSX-ZCYQVOJMSA-N 498.608 5.182 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2C2CCCC2)cc1 9632073 ZAXMTCNKYNJTRO-UHFFFAOYSA-N 477.634 5.187 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)c(C)c1 9634524 RPLGANBGOQLEMB-UHFFFAOYSA-N 478.504 5.053 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cccc(OCc3ccc(F)cc3)c2)n2ncnc2N1 9892422 SWESWMDVBCGDBF-AREMUKBSSA-N 483.547 5.541 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 9951591 XAKQOBGQEWVPID-YADARESESA-N 469.614 5.063 0 40 JKAB COc1ccc(-n2c(=O)c3c(n4c(SC(C)C)nnc24)-c2ccccc2CC32CCCCC2)cc1 10014000 IZRLAIPQWMWETH-UHFFFAOYSA-N 486.641 5.814 0 40 JKAB CCc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300665 YYNWNJQWWDCNEI-UHFFFAOYSA-N 484.643 5.122 0 40 JKAB COC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccccc1Cl 11667226 ZLEDESSJKMQSPC-XZOQPEGZSA-N 471.782 5.791 0 40 JKAB O=C(Nc1cc(Cl)ccc1OC[C@H]1CCCO1)c1ccc(OCCOc2ccccc2)cc1 12137916 PPEPJKYPDATMSF-HSZRJFAPSA-N 467.949 5.608 0 40 JKAB O=C(c1ccc(Br)cc1)N(CCc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 12469210 YUYUZXOINIXDIT-UHFFFAOYSA-N 497.845 7.116 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12530852 HQQVKZCVDRJIOS-UHFFFAOYSA-N 493.673 5.032 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc(-c2ccc(F)cc2)nc2ccccc12 12562059 IRUHJOLXNICMSN-UHFFFAOYSA-N 489.572 5.468 0 40 JKAB C[C@H](c1nnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 12616716 JDIKHLORUBOURS-HYBUGGRVSA-N 493.652 5.409 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N(C)C12CC3CC(CC(C3)C1)C2 12844434 LGRJXEVZVPJOQP-LJQCHSNASA-N 475.580 6.070 0 40 JKAB O=c1c(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cccn1Cc1cccc(Cl)c1 12956909 ZGVTZCRJRBWSCP-UHFFFAOYSA-N 478.788 6.199 0 40 JKAB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)Nc1ccc(Br)cc1F 13018358 GPRBLGCCHMRPNJ-SNVBAGLBSA-N 486.750 5.323 0 40 JKAB CC(C)(C)c1ccc(-c2nn(CN3CCC[C@H](C(N)=O)C3)c(=S)n2-c2ccc(Cl)cc2)cc1 13071569 UZHDSQNQZAAFCQ-SFHVURJKSA-N 484.069 5.176 0 40 JKAB CCOc1ccc(CN(C)Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)cc1OC 13073710 MYLFLZOTQBBCJU-UHFFFAOYSA-N 478.593 5.706 0 40 JKAB CC(C)Cn1c(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)nnc1-c1ccccc1F 13128120 CNBKLDFIXBSNRH-MRXNPFEDSA-N 483.638 5.662 0 40 JKAB O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)c1cc(Cl)c(O)c(Cl)c1 13148164 NZJXIRUKHZOACM-UHFFFAOYSA-N 469.187 6.865 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495020 JQQXCSPDDMTTJI-RUZDIDTESA-N 488.611 5.539 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O 13499245 RIDVFOKYGQQVAU-MUUNZHRXSA-N 498.675 6.126 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500302 XTDOUBLHBNWIOK-SANMLTNESA-N 470.621 5.338 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 13670412 FTSNLXPEIPWUAN-UHFFFAOYSA-N 487.021 5.211 0 40 JKAB Cc1ccc(C=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)o1 13775096 GKVQMURYBFKDJG-UHFFFAOYSA-N 482.380 6.286 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccc(Br)c4)=NN23)cc1OC 13787235 MKHRBTKABLOYKY-YKSBVNFPSA-N 465.347 5.709 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccc(OC)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 13809881 NPIORAZRLXIAIE-XRKRLSELSA-N 456.586 6.897 0 40 JKAB Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 13811679 JZUGJWXVXBIPGW-ISLYRVAYSA-N 487.563 5.144 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2CC)cc1 13871660 NNXJJWVTHTUMDX-AWEZNQCLSA-N 462.978 5.524 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Cl)cc1Cl 14069813 VKUAPUNQQXTKOM-UHFFFAOYSA-N 462.189 5.827 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cc(Cl)ccc1OC 14084702 PJWYJJLYERTCME-UHFFFAOYSA-N 471.797 5.665 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=O)c4cccc5c(Cl)cccc45)c3)nc2c1 14272217 NETOCLVPPKGQNV-UHFFFAOYSA-N 461.348 7.824 0 40 JKAB COc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 14272573 MRENCOJFJUOYNE-UHFFFAOYSA-N 458.901 6.328 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1Cl 14278884 GKASWYKRDNVIAW-UHFFFAOYSA-N 477.775 6.533 0 40 JKAB COC(=O)c1c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)sc(C)c1C 14357076 YKFLPLFYVOHNQU-WANOEJIPSA-N 481.614 5.171 0 40 JKAB O=C(/C=C/c1ccccc1OC(F)F)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F 14809781 RFBRHBCKKHDJCG-JXMROGBWSA-N 466.362 5.804 0 40 JKAB CCOc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1OCC 15778668 HSCBCHFQPOLDRJ-HSZRJFAPSA-N 477.948 5.707 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c(C)c1 15911104 RIEJKSQMPLLIRC-UHFFFAOYSA-N 474.630 6.397 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1 16044499 WHMFKJJLDYSAOO-KHHRZPJVSA-N 478.636 6.134 0 40 JKAB COc1cc(/C=C2\SC(=O)N[C@@]23Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)ccc1O 16051054 FOHFHXSVYMBXIT-XBKIEVANSA-N 471.538 5.096 0 40 JKAB CCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1Cl 16689121 NZHPJSCNWKMAEV-VZQOBPCUSA-N 488.499 7.666 0 40 JKAB Cc1nn(CC(C)C)c(Cl)c1/C=C(\c1ccccn1)c1nc(=O)c2c3c(sc2[nH]1)CCCC3 16694693 RQDJTGZYYXYIMQ-LDADJPATSA-N 480.037 5.662 0 40 JKAB CCOc1ccc(-n2c(CN[C@H](c3ccc4c(c3)OCCCO4)C(C)C)nc3ccccc3c2=O)cc1 16694976 WUKSMJZMWWCCMW-LJAQVGFWSA-N 499.611 5.433 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccc(C(C)(C)C)cc1 16789077 KPDJQKUCUCZNTI-UHFFFAOYSA-N 472.614 6.303 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1cccc2ccccc12 16805110 VEZBLZJAASACGR-UHFFFAOYSA-N 461.999 6.896 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccc(C)cc2)cc1 19855796 KSGNNHKJLCSPKS-UHFFFAOYSA-N 495.453 5.858 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3cccc(Cl)c3Cl)cc2)S(C)(=O)=O)cc1 19856208 BGQVCAMMGFLOJZ-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3ccccc23)c(C)c1 20004449 GWQULBNXGLBZOC-SANMLTNESA-N 472.610 5.293 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(Cl)cccc2Cl)c(C)c1 20004547 VYDBPBRMARHJMR-NRFANRHFSA-N 491.440 5.447 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 20069011 VPYUVBZONUAIGD-PMACEKPBSA-N 465.941 5.135 0 40 JKAB O=C(Nc1cc(C(=O)O)c(Cl)cc1Cl)c1ccc(-c2ccc(Br)cc2)o1 20139806 IMJKPXAOCLSLEQ-UHFFFAOYSA-N 455.091 5.966 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1cc(C(=O)O)c(Cl)cc1Cl 20141272 NMZQCLQAAYVVPR-UHFFFAOYSA-N 497.954 5.478 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)NCCc3ccccc3)cc2c1 20448244 UGGXTICMYJFBJF-UHFFFAOYSA-N 494.638 5.016 0 40 JKAB Cc1nn(-c2ccccc2C(F)(F)F)c2c1[C@@H](c1ccccc1F)N1C(=N2)Sc2ccccc21 21540642 WPGWXWDMAKQLPF-JOCHJYFZSA-N 480.490 7.041 0 40 JKAB CCCCn1nnnc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1 22109645 YHPBOJNFHYDNKV-UHFFFAOYSA-N 450.370 5.370 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 22278099 UMZHMQIHNPOUGB-UHFFFAOYSA-N 487.021 5.614 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=O)COc4ccc([C@H](C)CC)cc4)cc3n2)cc1 22563308 CHXBUGHMLLJBAB-HXUWFJFHSA-N 456.590 6.294 0 40 JKAB O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 22572809 JIULBCWGRUHUMW-UHFFFAOYSA-N 463.740 5.081 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cccnc2Cl)cc1 22572819 ILRHMCNJYPGRRQ-UHFFFAOYSA-N 463.748 6.066 0 40 JKAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2Sc2ccccc2)CC1 24611447 YXIHELXNTIFXFI-UHFFFAOYSA-N 480.655 5.327 0 40 JKAB CSCC[C@@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)Nc1ccc(Oc2ccccc2)cc1 25107938 XVXJTNMLTYTRPT-JOCHJYFZSA-N 490.585 5.357 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)COc4c(C)cc(C)cc4Cl)cc3n2)cc1 26124750 AMSHWMWBZVKIDC-UHFFFAOYSA-N 450.926 5.025 0 40 JKAB COc1ccc(C(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 26506412 AHXYAGIADUUWOG-UHFFFAOYSA-N 487.625 6.127 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(Cl)cc1Cl 32125237 OJJNIHAIAOMAEC-UHFFFAOYSA-N 454.357 5.208 0 40 JKAB O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(-c2cc(Cl)ccc2Cl)o1 32126429 GRWMWJYZBXPEJD-UHFFFAOYSA-N 458.153 7.422 0 40 JKAB CCCc1ccc(NC(=O)CSc2nnc(Cc3ccc(Cl)c(Cl)c3)c(O)n2)cc1 32810089 FGUZMPJWANGAMM-UHFFFAOYSA-N 463.390 5.158 0 40 JKAB O=c1[nH]c(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)nc2ccccc12 32911009 IVOXGPBOFUNOHJ-QFIPXVFZSA-N 481.371 5.586 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(OC)cc3)cc(OCC(=O)Nc3ccc(Cl)cc3)c2c1 32985707 LBMIMUJTMRGCLM-UHFFFAOYSA-N 490.943 5.758 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)cc1 33000401 TVHKYSWRILGJFX-UHFFFAOYSA-N 463.584 5.353 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1 33491588 OIVYZTKHIQJZAL-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2cccc(I)c2)cc1OC 33659614 BAZFEQPHWLEGSO-UHFFFAOYSA-N 490.135 5.103 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 33782317 UOOZTPKMHNVSGE-SGEFVQMOSA-N 479.938 5.142 0 40 JKAB O=C(NCc1ccc(F)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 38753214 PEWQJTBLRYEWQZ-XMMPIXPASA-N 454.954 5.183 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccc(Cl)cc2)cc1 44087535 QWKDWFASCPILIS-UHFFFAOYSA-N 471.995 5.092 0 40 JKAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCC(C(=O)N[C@H](C)c5ccccc5)CC4)nc23)c1 49421388 WJSBBDRCMMPKMF-GOSISDBHSA-N 472.614 5.054 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccccc1F 59186119 CKJBKSNTKHMWMI-ODLFYWEKSA-N 457.423 6.315 0 40 JKAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 59475230 CGMKGBFCJQEEPG-UHFFFAOYSA-N 497.773 5.076 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985603 VWMWIHJOFVJRMN-RUZDIDTESA-N 492.641 5.450 0 40 JKAB CSc1ccc(CN(C(=O)c2cc(C)nc3c2c(C)nn3C)c2ccc3nc(C)[nH]c3c2)cc1 65498310 JCEFDSFXFIBQMD-UHFFFAOYSA-N 470.602 5.339 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2C)nc2ccsc2c1=O 67209209 GYWHQNWEGMRHMQ-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3ccsc3c2=O)c1C 67217187 NXQSPJCMXVZBQI-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB Cc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)c(Cl)c1 67292538 OFUWZFCOSPFWAT-ZLXSMEDCSA-N 475.770 5.298 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nc3ccsc3c2=O)cc1C 67673662 WWLWSAJYTSYMMS-IBGZPJMESA-N 477.655 5.294 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 95547450 RWGLHSZCKDYZGE-ICFOKQHNSA-N 454.482 5.119 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(Br)o1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 95946782 AOJJOJWQRGTPAC-DHZHZOJOSA-N 488.721 5.122 0 40 JKAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)ccc1OC(C)C 96113997 GHDBJBMCMDSJAL-ZEQKJWHPSA-N 471.509 5.120 0 40 JKAB biogenic COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1cccc(Cl)c1 100032658 FMQRWDRLBBXIKN-KHVXQDHOSA-N 491.975 5.600 0 40 JKAB COc1cc2nc(SCc3cccc(C(F)(F)F)c3)n(Cc3ccco3)c(=N)c2cc1OC 100330779 SVHPMGXETSSVQG-UHFFFAOYSA-N 475.492 5.485 0 40 JKAB Cc1cc(C)cc(N(CCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(Cl)cc2)c1 102228838 RCTQTHAXAKPLAU-VWEIPLKFSA-N 489.081 5.483 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc3ccccc23)C(=O)N1c1ccc(Br)cc1 102706786 RQHFDMPZWSUWKG-CCDWMCETSA-N 499.364 5.653 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@H]4[C@H]5OC(=O)[C@]4(CCC5(C)C)CC[C@]23C)C1(C)C 105367585 LRSKMNLPUCXLLZ-PSHYBFDNSA-N 498.748 7.335 0 40 JKAB COc1ccc(/N=c2/scc(-c3ccc(O)c(C(N)=O)c3)n2CCc2ccc(Cl)cc2)cc1 105756795 DQPUIJKMGHYROZ-AZPGRJICSA-N 479.989 5.158 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 108506704 CLKRLNAWDMAZQM-UHFFFAOYSA-N 485.049 5.657 0 40 JKAB Cc1ccc[n+]([C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@@H](C)CCCC(C)C)C2)c1 118926005 WUUGVSCLGPFUAG-GTMMQOOZSA-N 462.786 8.865 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 222492635 XPHHJQGPEMEOCN-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB CCOc1c(OC)cc(Br)cc1[C@H]1[C@H](c2ccccn2)N=C2SC[C@@H](CC)N21 222660333 HYUVNRWWKGJKRR-CCKFTAQKSA-N 462.413 5.231 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 222776595 FTSALGNNBMZULT-NDEPHWFRSA-N 490.619 5.397 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 222825263 SHBHJANGGJJCKM-XMMPIXPASA-N 499.438 5.375 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 223330320 IWCQBVJUWPKEGQ-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1cccnc1 223474065 VFOKBPVKISXKMA-DHIUTWEWSA-N 479.030 6.047 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 223593112 JYJXJFJXGZQSIL-DEOSSOPVSA-N 499.438 5.457 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 223611945 OQSQMQVIGFTKIS-HSZRJFAPSA-N 479.061 5.744 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccccc2)c1C 223800395 RFUWEIDFJPRIDK-UHFFFAOYSA-N 470.594 5.389 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1Cl 223931373 GJSAXNZBBNBEBV-CQSZACIVSA-N 486.237 5.242 0 40 JKAB COc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 224042190 IUCAFSUSLBPCHD-IBGZPJMESA-N 489.081 5.697 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 224156749 DQSGYAZUXRLSDE-AREMUKBSSA-N 466.691 5.711 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1C 224242563 GNMLNQFZGQJURV-AREMUKBSSA-N 493.047 5.502 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1Br 224255987 LTKOLKCLMBVIGT-QFIPXVFZSA-N 489.454 5.203 0 40 JKAB COc1cc(NC(=O)c2ccc(OC)c(COc3cc(C)cc(C)c3C)c2)c(OC)cc1Cl 224283707 CALCCFYFQMZWBM-UHFFFAOYSA-N 469.965 6.122 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 224284799 VIGDLFVSIPWPLG-SANMLTNESA-N 479.020 5.194 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1C1CCCC1 224461876 XUMPJQOKUFXTFC-BJKOFHAPSA-N 451.039 6.446 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 224557293 HWLNAIQTHQKTOQ-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 224669326 CWIRBKKCAFYNML-GOSISDBHSA-N 493.500 6.342 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(OC)cc1 224690838 BULUIGVNUANHEO-XMMPIXPASA-N 475.029 5.087 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)ccc1Cl 224696408 JWYDGUAVJZSARU-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224778822 QYMIWTLSVOLNAV-MRXNPFEDSA-N 453.435 5.419 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C)cc2C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224832380 SLBPHGJYKDCNRQ-UHFFFAOYSA-N 487.021 5.429 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](c2ccccc2)c2ccccc2C)c1 224850453 QCKCRBFQZSRCFM-ULURBUQBSA-N 466.606 6.042 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)Nc1ccc(OCc2ccccc2)cc1 224878034 WAZJENKNVUCJAZ-UHFFFAOYSA-N 477.358 6.254 0 40 JKAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c1C 224925974 ONWVKAFKEZCDBI-FGZHOGPDSA-N 469.452 5.768 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 224949525 GGQAICAQVTYWAQ-NDEPHWFRSA-N 498.598 5.522 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 224986898 VJFIAOAGUYXPIT-UHFFFAOYSA-N 479.385 5.590 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224996762 JLEBCGDICXIIJD-JOCHJYFZSA-N 464.650 5.272 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 225036667 HNMINVLXDZEFOE-RUZDIDTESA-N 487.109 6.138 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 225325231 HXCNYEUMEFARLF-QHCPKHFHSA-N 479.448 5.794 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 225548049 LTANSXPZJSMGDF-UHFFFAOYSA-N 450.604 5.159 0 40 JKAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225585418 NYQPQXDVJIGVJP-UHFFFAOYSA-N 484.974 5.726 0 40 JKAB Fc1ccc(CSCCCNC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1 225615203 XRKGDMZMIXRBMS-UHFFFAOYSA-N 456.677 6.728 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)cc1 225707785 HSLOCLRDRNTSEN-LJQANCHMSA-N 473.455 5.134 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 225747879 XMAQFUSUBVERHB-JTSKRJEESA-N 479.448 5.711 0 40 JKAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCSCc1c(Cl)cccc1Cl 225767826 WDBIJZPWWZIEFY-QFIPXVFZSA-N 452.447 6.079 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C(=O)OCC 225779960 SLIKBHSZSLTILS-UHFFFAOYSA-N 494.415 6.036 0 40 JKAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)N(Cc1ccccc1)Cc1ccccc1 225820034 LZRSXMDDNHQZDD-UHFFFAOYSA-N 476.374 5.661 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccc(C)cc2)(c2ccccc2)c2ccccc2)cc1Cl 225937732 KYKDBHAFABVLFM-UHFFFAOYSA-N 455.985 6.825 0 40 JKAB Cc1ccc(C)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 226506472 SYXLPJLVKLVJHP-GYHMKYFYSA-N 473.998 5.255 0 40 JKAB CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3=O 245377603 NJVHLJAPSJFFSB-LYKPTXOASA-N 454.695 6.972 0 40 JKAB Cc1ccc2oc(C(=O)N3CCCC[C@H]3C[C@@H](NC(=O)C(C)(C)C)c3ccccn3)c(C)c2c1 257314421 UWWHZYITRBJVAG-NZQKXSOJSA-N 461.606 5.733 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)N(CCc4ccccc4)CC(=O)O)ccc3O2)cc1 257340757 ZHKJSWXHJUWCQD-HKBQPEDESA-N 485.624 5.445 0 40 JKAB COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257343249 ZSCXLHQOVSGQQG-IBGZPJMESA-N 454.954 5.021 0 40 JKAB Fc1cccc(COc2ccc(Br)cc2CNc2ccc(Br)c(Cl)c2)c1 408553515 AEDJKKVQHXYSQX-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2Cl)cc(Br)c1OCc1cccc(F)c1 408603241 BQUNEPYNUVQLKW-UHFFFAOYSA-N 485.180 7.095 0 40 JKAB CCCNC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1C 408620813 JXYMRJMTXODDJP-UHFFFAOYSA-N 458.967 5.381 0 40 JKAB CCc1nnc(S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)O)o1 408631343 HUYYYSAWEMURNU-YVLHZVERSA-N 479.327 5.330 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O 408632349 DQZHUIAXKLIQTM-BKUYFWCQSA-N 466.946 6.548 0 40 JKAB Cc1cc(C)cc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)c1 408640879 KCXPKNKLONRKLT-OAQYLSRUSA-N 456.586 6.385 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(Cl)cc2)cc1 408697647 KLAOWGXZETZELR-UHFFFAOYSA-N 454.917 6.002 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(F)cc3)n2)cc1 408699170 RSPUDHVNNUJNIX-UHFFFAOYSA-N 465.326 5.651 0 40 JKAB CCN(c1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1)S(=O)(=O)c1ccc(SC)cc1 408702792 ONJAOXAHSWAAMY-UHFFFAOYSA-N 462.543 5.154 0 40 JKAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C(=O)Oc4c(ccc5ccccc45)C3=C[C@@H](c3ccccc3)[C@@H]2C1=O 408733661 ZHBRYBCNTKJFGA-HXVUFMGFSA-N 485.539 5.670 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1OC 408922019 OBAJXVMWQJWISA-GZTJUZNOSA-N 488.565 5.310 0 40 JKAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 408984770 MQZWMFXABXZGJM-WOJBJXKFSA-N 476.598 6.561 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)Cc2ccc(Cl)c(Cl)c2)cc1 409003640 IZTRCIWAVDVZFX-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)C(=O)O2)cc1 409004049 NSSBHHYMOCKMLG-UQQQWYQISA-N 461.945 6.442 0 40 JKAB Cc1ccccc1CSCCNC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 409025702 YXJCQNPQHSBETM-UHFFFAOYSA-N 496.698 5.363 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)/C(=C/c1ccccc1Cl)c1ccccc1 409025767 WBRRZWGMIRHMFM-NCELDCMTSA-N 466.968 6.449 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1c1ccccc1Cl 409062723 ZTAIWTCNUAZFQC-BKUYFWCQSA-N 456.350 6.813 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1 409108932 ZPIRZORJRQGMOJ-HOTGVXAUSA-N 458.990 5.608 0 40 JKAB O=C(c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)N1CCC(Cc2ccccc2)CC1 409179617 MTBNGPBFJJHHKM-PMERELPUSA-N 484.665 5.598 0 40 JKAB Cc1cc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)ccc1Br 409183580 CAYXLUGZAUXBRO-UHFFFAOYSA-N 477.446 6.465 0 40 JKAB Fc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2)cc1 409195710 KHQUUKXWAKXGNQ-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB S=C(c1cn(Cc2ccc(Cl)cc2)c2ccc(Br)cc12)N1CCc2ccccc2C1 409204974 DVOWKANLIDFVGX-UHFFFAOYSA-N 495.873 6.839 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)cc1 409245824 ZLEVTAVVCUUBPY-ZVHZXABRSA-N 455.945 5.744 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409312371 LDFHBFFFGAYZOC-UHFFFAOYSA-N 485.049 5.821 0 40 JKAB CC(C)N(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1nc(-n2cccc2)sc1CCc1ccccc1 524729161 GSEBIDIIURNFEF-LOSJGSFVSA-N 490.717 5.834 0 40 JKAB biogenic CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1 585267377 LZCMJIDSAYENBS-MUUNZHRXSA-N 461.533 5.051 0 40 JKAB CC(C)CCN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1cccc(Cl)c1Cl)O2 585268196 WYRAUSLIQFSGNQ-VWLOTQADSA-N 478.416 5.893 0 40 JKAB CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCCc4ccccc4)CCC(=O)O)ccc3O2)cc1 585268259 YMJRKSPBIJZSLL-HKBQPEDESA-N 485.624 5.735 0 40 JKAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2cccc(OCCN3CCCC3)c2)CC1 585280043 IZLGEUKOKLIKSW-UHFFFAOYSA-N 493.475 5.528 0 40 JKAB CCN1CCCCCN(C(=O)CCc2ccccc2OC)[C@@H](CC(C)C)COc2ccccc2C1=O 643583398 SKROWFHDXFGSIR-VWLOTQADSA-N 494.676 5.596 0 40 JKAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)N2CCN(Cc3ccccc3)c3ccccc32)CC1=O 1615054964 DGGPVBTTYJXENM-VWNXMTODSA-N 467.613 5.606 0 40 JKAB O=C(N1CCC[C@H](c2cccc(-c3cccc(Cl)c3)n2)C1)C1(c2ccccc2)CCOCC1 1848355691 HIPKKTMKMBZYAA-QFIPXVFZSA-N 461.005 5.856 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC(=O)[C@@]2(C)[C@@H]4[C@H](C[C@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C1 1857779193 CVKZWRTYHCDWTE-DWTGEOCFSA-N 472.666 5.544 0 40 JKAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccc4occc24)C3)n1 2037845751 JVVUVNJYPJDBPQ-SFTDATJTSA-N 468.557 5.045 0 40 JKAB Cc1ccc2nc(O)c(CN(Cc3ccccc3)C(=O)COc3ccc(C(C)C)cc3C(=O)O)cc2c1 2037854272 FPHBEOAZPNGLLM-UHFFFAOYSA-N 498.579 5.678 0 40 JKAB COc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 875334 GLHWLQXHZCCFIE-UHFFFAOYSA-N 461.562 5.383 0 40 JKAB C[C@@H]1CCN(C(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)[C@H](C)C1 920108 MRKZHZIVSYRAIE-ZIAGYGMSSA-N 467.513 5.020 0 40 JKAB C[C@@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)c1ccccc1 1013688 WCMMENDFQYDMFD-LLVKDONJSA-N 450.873 5.621 0 40 JKAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc(C)c3)c3ccc(Br)cc32)cc1 1320494 KZHRNCIZPNYICS-VWLOTQADSA-N 464.359 5.073 0 40 JKAB Fc1ccc([C@@H](c2nnnn2C2CCCC2)N(Cc2ccco2)Cc2ccccc2Cl)cc1 1338318 PVFORYJQTHHQPM-DEOSSOPVSA-N 465.960 5.966 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3ccccc3)N3N=CNC3=N1)[C@@H](c1ccc(Br)cc1)O2 2061185 YOGLMBJJDCBIOO-XZOQPEGZSA-N 491.776 5.907 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccccc2)cc1OC 2100293 UUIQCLIBCRNZSX-AREMUKBSSA-N 469.537 5.215 0 40 JKAB biogenic CCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 2123687 QPZDTKKDUPVARU-OAQYLSRUSA-N 461.514 5.043 0 40 JKAB biogenic O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 2209120 VTSVWGMGZTVRGO-UHFFFAOYSA-N 477.899 5.278 0 40 JKAB O=P(Oc1ccccc1)(Oc1ccccc1)[C@H](Nc1cccc2ccccc12)c1ccccc1 2257061 KIMXBIKJIMSUMB-LJAQVGFWSA-N 465.489 8.302 0 40 JKAB COc1ccc([C@@H](Nc2ccccc2)[P@@](=O)(OC(C)C)c2ccc(N(C)C)cc2)cc1OC 2264059 CBLAHRQHRLPMHG-UBOZLPQGSA-N 468.534 5.909 0 40 JKAB Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)C)c3)c3ccccc23)c(C)c1 2295946 YEHXSZLQHVXROS-UHFFFAOYSA-N 474.630 6.042 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)c(C)c1 2352078 SIUUOSXKPRBBMH-UHFFFAOYSA-N 467.616 5.372 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@@H](c2ccc(F)cc2)C[C@H](c2ccc(Cl)cc2)N3)cc1 2402028 UAXIHAYAKSJLCI-DHIUTWEWSA-N 491.954 5.407 0 40 JKAB CSc1nc(SCCN2CCCCC2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2405343 DEGGZLAYPNAWPS-UHFFFAOYSA-N 458.722 6.152 0 40 JKAB Cc1cc(C)cc(-n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)c1 2429226 PTNUWFMXEWRLLS-UHFFFAOYSA-N 456.571 5.222 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccc(Cl)cc1 2449523 RXGPJHTUQFAMEA-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB COc1cccc(Cn2cc3c(-c4ccc(Cl)cc4)nnc-3c3cc4c(cc32)OCCO4)c1 2691384 XGODTHHHVBKURL-UHFFFAOYSA-N 457.917 5.685 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)ccc1OCCC(C)C 2703522 NQCJGMKBEQDASJ-RUZDIDTESA-N 470.525 5.371 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2ncnc3c2oc2ccccc23)sc2c1CCCCC2 2722803 WSPJBDVODYVOKS-CQSZACIVSA-N 495.626 6.002 0 40 JKAB COc1ccc(-c2cc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c3cc(Br)ccc3n2)cc1 2774123 ZOLWADNYVQCXPO-HZPDHXFCSA-N 453.380 5.791 0 40 JKAB O=P(Oc1ccccc1)(Oc1ccccc1)O[C@@H](c1ccccc1)C(Cl)(Cl)Cl 3018580 JGCGJYPPBSJYHW-IBGZPJMESA-N 457.677 7.381 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1cccc(Br)c1 3025349 ZWUSMPMPBJGJOU-UHFFFAOYSA-N 472.136 6.272 0 40 JKAB O=C(c1ccccc1Cl)c1cc(Br)ccc1NC(=O)c1cccc2ccccc12 3237271 XDHNYEKOWHYKBH-UHFFFAOYSA-N 464.746 6.739 0 40 JKAB C[C@@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 3291541 LUAAVBQSNSAXGN-JDZKTDJGSA-N 453.441 5.664 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3ccc(Cl)c(C)c3)c2c1C 3298574 NHAVBFKDNXFLMU-UHFFFAOYSA-N 485.030 7.223 0 40 JKAB CC(C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Br)cc1 3361959 JEPSBSZSTPDPOG-UHFFFAOYSA-N 487.467 5.611 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1 3363748 JEKBZSWKSKTWAO-SSEXGKCCSA-N 473.528 6.488 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)N[C@H](C)c3ccccc3)cc2c1 6300426 VFXZAFPDXHGHSB-HXUWFJFHSA-N 473.617 5.922 0 40 JKAB O=C(CSc1nnc(COc2cccc3ccccc23)n1-c1ccccc1)OC1CCCCC1 6474847 USOHLZYQXNNWAC-UHFFFAOYSA-N 473.598 5.968 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/c1ccc2cccc(OCc3ccccc3Cl)c2n1 8396696 CIGWQUDGDDPDMC-ZRDIBKRKSA-N 470.783 7.953 0 40 JKAB CCOc1ccc(N2C(=O)C(c3ccccc3)=C(c3nc4ccccc4s3)[C@@H]2NC(C)=O)cc1 8685795 RHTBRCPWKRPGRG-RUZDIDTESA-N 469.566 5.115 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CC1=O 8752227 HTPCRHNZXPVTCT-IBGZPJMESA-N 475.976 5.688 0 40 JKAB COc1cc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cccs4)=NN23)cc(OC)c1OC 8763614 BFPJVHZNSBXELR-OSPHWJPCSA-N 452.532 5.025 0 40 JKAB O=C(Nc1ccccn1)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8777072 XFGFXBRBCPKVJU-GOSISDBHSA-N 458.949 5.099 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccc2c(c1)OCCO2 8832842 CSTYEVJJKMJUIQ-UHFFFAOYSA-N 481.986 5.515 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CSCc2c(C)noc2C)c1 8877870 PFTSHHOWSWSUMT-UHFFFAOYSA-N 466.481 5.983 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3c(Br)c2OC)cc1OC 8900913 ZXIJWTAVHKLHNQ-UHFFFAOYSA-N 485.378 6.001 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 8900997 HRWFWIYJGFDVAB-UHFFFAOYSA-N 479.330 6.017 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)sc2c1 8903308 DTQHFTSMDDEEKA-UHFFFAOYSA-N 482.414 5.687 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)/C(=C/c1ccccc1Cl)c1ccccc1 9014166 BMUCFLSIKCUYLU-XDJHFCHBSA-N 476.856 7.237 0 40 JKAB Cc1cc(C)nc(O[C@H](C(=O)O)[C@](OCc2ccccc2)(c2ccccc2)c2ccc(F)cc2)n1 9057103 DVSLBDAAWVEUTF-NAKRPHOHSA-N 472.516 5.225 0 40 JKAB COC(=O)[C@](Nc1nc2ccccc2s1)(C(F)(F)F)P(=O)(OCC(C)C)OCC(C)C 9109579 RICPQXCDCNFVEC-GOSISDBHSA-N 482.461 5.678 0 40 JKAB O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccc2c(Cl)cccc12 9142414 LYXDMEGOHGTZTB-UHFFFAOYSA-N 457.946 5.354 0 40 JKAB COc1ccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccccc4)[C@H](c4ccccc4)N23)cc1 9310062 LODFHIIWBUFOCN-MYRMHSLDSA-N 462.618 7.675 0 40 JKAB COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccc(Cl)c(Cl)c3)C[C@@H]21 9334082 YVHANBOJQHXEHR-NRFANRHFSA-N 460.405 5.746 0 40 JKAB Cc1cc(OCC(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)c(C(C)C)cc1Cl 9348961 STNKFDSQQRVOEX-UHFFFAOYSA-N 470.953 5.008 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(Cl)cccc3Cl)n2C2CCCCC2)cc1 9507758 SZXYVEJKURUFLR-UHFFFAOYSA-N 491.444 6.497 0 40 JKAB COc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)cs1 9588184 HKTWMBVDHLJCJX-UHFFFAOYSA-N 490.537 5.153 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)s1 9805519 XRRLPAIWJSSXJC-UHFFFAOYSA-N 454.436 5.912 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc(Br)ccc1Cl 9903471 HESZHWDTEWKVHD-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1ccc(F)cc1 9934741 KKXBHLRWYOMSGH-SANMLTNESA-N 499.546 5.241 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCCC4)cc3)cc2)cc1Cl 10333939 RNCOLYKGWBKRPT-UHFFFAOYSA-N 498.048 5.687 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1nnn(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)c1C 12274490 ILJBWKPRPWGMAJ-UHFFFAOYSA-N 487.903 5.076 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccsc1 12482708 WXWMALBGGCNNAR-SANMLTNESA-N 499.051 6.302 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(C)cc2)c(NC(=O)c2ccc(C)c(C)c2)c1 12551615 JMMGHRNRMZUKRD-UHFFFAOYSA-N 466.603 5.687 0 40 JKAB O=C(Nc1ccccc1)Nc1ccccc1OCCOc1ccccc1NC(=O)Nc1ccccc1 12561322 CETGJABAUSUCQW-UHFFFAOYSA-N 482.540 6.432 0 40 JKAB COc1ccc(NC(=O)[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1Cl 12566682 NRULSWRSUFUJCC-MHZLTWQESA-N 485.967 6.404 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1 12577941 MBDGKBQQEKBTLU-PMERELPUSA-N 469.548 6.537 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc2c1=O 12621109 VMYOTDFUQZNVDM-UHFFFAOYSA-N 499.423 5.942 0 40 JKAB CCOc1ccc(Nc2nc(C)nc3scc(-c4ccc(OC)c(OC)c4)c23)cc1OCC 12635898 KCCRIIALIAONME-UHFFFAOYSA-N 465.575 6.225 0 40 JKAB COc1ccc(NC(=O)[C@H](Sc2nnc(N3CCCCC3)n2C2CC2)c2ccccc2)cc1Cl 12698190 BFAODTYQQSZSLG-JOCHJYFZSA-N 498.052 5.737 0 40 JKAB O[C@@H](COc1cc(Cl)ccc1Cl)CSc1nnc(-c2cccnc2)n1-c1ccccc1 12739451 CUSFKUUQKLNRHR-SFHVURJKSA-N 473.385 5.168 0 40 JKAB CCC(=O)c1ccc(OCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC)c(OC)c2)cc1 12795693 KJIDHGXMDSNPRL-NRFANRHFSA-N 478.570 5.115 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13032677 XUNITPPPPQBGMU-VWLOTQADSA-N 489.645 5.189 0 40 JKAB Cc1cc(C2(c3cc(C)n(C4CC4)c3C)C(=O)Nc3c(Cl)cc(Cl)cc32)c(C)n1C1CC1 13062959 ODHHREPLONSMTR-UHFFFAOYSA-N 468.428 6.786 0 40 JKAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCC[C@H]1c1nc2ccccc2s1 13095358 CHPFXZLJGVYWGE-QHCPKHFHSA-N 489.622 5.025 0 40 JKAB CCOc1ccc(-c2nc(COC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)cs2)cc1 13147926 QSRTWSMIFFIQTK-UHFFFAOYSA-N 485.005 5.458 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 13499087 WYDJBEZFESBTHS-MHZLTWQESA-N 496.615 5.172 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1 13615101 GTTOIIWRDVXINA-YQORSWRPSA-N 464.746 5.243 0 40 JKAB biogenic COc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(Cc3ccc(Cl)cc3Cl)n2)c(OC)c1 13960445 SUWKTZIGUQRLDV-UHFFFAOYSA-N 499.394 6.607 0 40 JKAB Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)cc(-c2nc3ccccc3o2)c1O 14270233 SYZYAUQXSYYGFH-JLHYYAGUSA-N 471.582 6.159 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3cccc(F)c3)CC2)cc1 14291208 LDWXBHVAFJFZDN-UHFFFAOYSA-N 451.929 5.002 0 40 JKAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 14360306 QUHXIJJQWCNSPH-UHFFFAOYSA-N 473.038 5.310 0 40 JKAB COc1cc(-c2ccc(C)cc2)nc2ccc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)cc12 16846327 JQGAVYVHQQQRAL-UHFFFAOYSA-N 479.580 5.384 0 40 JKAB CCC(C)(C)c1ccc(OCCCC(=O)N2CCN(c3ccccn3)CC2)c(C(C)(C)CC)c1 18181141 PCVGQMZUYLUWRC-UHFFFAOYSA-N 465.682 5.965 0 40 JKAB CC(C)c1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(-c4nnc(S)n4CCCN(C)C)cc3N2)cc1 20028580 OVCYCJOMHQMVGG-MJGOQNOKSA-N 493.603 5.166 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1cc(Cl)cc(Cl)c1 20061048 HEYOGEFRZYWVEI-UHFFFAOYSA-N 495.453 5.690 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(C)cc2)cc1 20234956 REGVDHRXFSCJGD-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 20456648 VYGKCSQFVJLXBT-MHZLTWQESA-N 470.594 5.624 0 40 JKAB Cc1cc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cc(Cl)sc3Cl)nc2c1 20589430 HAKIZVCDAKEUDO-UHFFFAOYSA-N 484.474 5.651 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccccc2)cc1 22274168 QENINSKAQNGJTG-UHFFFAOYSA-N 487.419 5.407 0 40 JKAB CCc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCN(c4ccccc4)CC3)c(O)n2n1 22854557 CJJGGKDETWBNQW-QHCPKHFHSA-N 461.635 5.094 0 40 JKAB CCCc1cc(C(=O)OCC)c(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)s1 23118614 XXXGZAAZNGIJTC-INIZCTEOSA-N 486.537 5.338 0 40 JKAB Cc1nc(Cc2nnc(Sc3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)o2)cs1 23989392 UFPBOYGQCPITEF-UHFFFAOYSA-N 466.975 5.738 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)cc1 27299369 MRQNSKWZIYRNMJ-UHFFFAOYSA-N 479.993 5.272 0 40 JKAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1ccco1)Cc1c(F)cccc1Cl 28251423 HEJAUVRQPAMJOB-UHFFFAOYSA-N 490.712 5.784 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3csc(-c4cccc(OC)c4OC)n3)sc2C)cc1 29573449 XZOCNEXMOVQROB-UHFFFAOYSA-N 467.572 5.520 0 40 JKAB CN(Cc1c(Cl)cccc1Cl)c1ncnc2c1ncn2Cc1c(Cl)cccc1Cl 30835845 KCHZGCVCSLHGIT-UHFFFAOYSA-N 467.187 6.125 0 40 JKAB O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1cc(I)ccc1Cl 32126636 SURHNALZYGSPIX-UHFFFAOYSA-N 483.545 6.113 0 40 JKAB CCc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1 32623135 ZTPNLSUVPPYSGH-QHCPKHFHSA-N 452.982 5.286 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1c(-c2c(F)cccc2Cl)noc1C 32772499 URJOTWZUISUOJU-UHFFFAOYSA-N 452.917 5.234 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4c5ccccc5C[C@@H]4C)sc3c2)cc1 33000362 DTUHVSNMSUMQSG-INIZCTEOSA-N 489.622 5.627 0 40 JKAB Cc1ccn2c(=O)cc(COc3cc(NC(=O)c4ccc(C(C)(C)C)cc4)ccc3C)nc2c1 33068069 PIYOSTMSJWPBNH-UHFFFAOYSA-N 455.558 5.440 0 40 JKAB Cc1ccc(NC(=O)COc2cccc(/C=C3/C(=O)N(c4ccccc4C)C(=S)N=C3O)c2)cc1C 33694887 UGBKSVJLYISUEE-HZHRSRAPSA-N 499.592 5.301 0 40 JKAB CC(=O)c1cccc(N2C(=O)/C(=C\c3ccccc3OCc3ccccc3Cl)SC2=S)c1 35039237 MBWGUNJFANWTBS-OEAKJJBVSA-N 480.010 6.527 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccc(SC)cc1 35200367 PKSVKDCNKSBQMO-UHFFFAOYSA-N 491.034 5.295 0 40 JKAB O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1ccc(OCc2ccccc2Cl)cc1 35623383 GEDMIQUBMRERIZ-XIEYBQDHSA-N 490.028 5.712 0 40 JKAB O=C(OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)c1ccccc1 39070803 HZXFTCNPDTWXOI-UHFFFAOYSA-N 480.472 5.165 0 40 JKAB COC1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CC/C1=C\C=C1\N(C)c2ccccc2C1(C)C 39440231 QGTPUTLXIOHHJT-UHFFFAOYSA-N 465.661 7.181 0 40 JKAB C[C@@H](OC(=O)/C=C/c1c(Cl)nc2sccn12)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 39608426 QAZMMGQPWRKTPS-XIJCSBCJSA-N 472.781 5.178 0 40 JKAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1ccccc1C(F)(F)F 40050342 YZIJPTNXCXSRMU-UHFFFAOYSA-N 452.476 5.425 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3Cl)nc3ccsc3c2=O)c1 57487477 LRDULPLZKHKGEV-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB Ic1ccc(COc2ccccc2[C@H]2NN=C(c3ccccc3)S2)cc1 59409031 YQLCKOXAURENJB-NRFANRHFSA-N 472.351 5.567 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)c(Cl)c1 59497649 BOCWKOMYCBXSRZ-UHFFFAOYSA-N 486.273 7.074 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cc(C)ccc2OC)cc1 71328066 CBLPEYRZIFERTA-UHFFFAOYSA-N 453.608 5.492 0 40 JKAB COc1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc1O 79192364 VCMBEXOPWDHANP-HEOSOXGZSA-N 494.540 5.029 0 40 JKAB Cc1ccc(-c2csc(SCc3noc(CCC(=O)Nc4c(F)cccc4F)n3)n2)cc1 95481954 CTIQOCAQBUOONH-UHFFFAOYSA-N 472.542 5.643 0 40 JKAB COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccccc3Cl)C2)c(OC)c1 95945153 MQYQINOBGTXICT-HSZRJFAPSA-N 470.978 5.206 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)NCc3cccs3)N(c3cc(C)cc(C)c3)C2=O)cc1 97656409 VQIQCLYWIMAFGX-OEAKJJBVSA-N 491.638 5.167 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(O)=C2[C@H]1c1ccc(F)cc1 101483399 PNXHEHGDFVTLPT-UZTOHYMASA-N 460.936 7.049 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCCc2ccccc21 102316771 DNNJGZKRIPDGLU-PAPPXSOASA-N 492.714 6.464 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(N(C)C)cc3)CC(O)=C2[C@H]1c1ccccc1 102507024 SAYDLAHCXKLHFL-PZGXJGMVSA-N 451.570 6.323 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4onc(C)c4[C@H](c4cccc(OC)c4OC)C3=C(O)C2)cc1OC 102718962 YTYQXXYCAXHURX-GYCJOSAFSA-N 476.529 5.625 0 40 JKAB O=C1S/C(=C\c2ccccc2I)C(=O)N1Cc1ccccc1Cl 106684699 LUNSFLNVDSEISP-DHDCSXOGSA-N 455.704 5.181 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCc1ccccc1Cl 106761620 ADGMMEBAODTIAO-JLPGSUDCSA-N 495.984 6.043 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C1=O)N1CCCC1 106770368 ABURLAZFAYQMTL-JJFYIABZSA-N 497.979 5.141 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)NCCCS5 118936242 AYEFUMBGNDUPHC-AXBXCNGTSA-N 459.828 8.531 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 222699434 LILQIECWUJGQPZ-UHFFFAOYSA-N 485.049 5.812 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccccc3OCc3ccc(C(=O)O)cc3)N21 222716840 BAAYCKPHQVCBPA-CTUHWIOQSA-N 459.571 5.338 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 222784628 QQZJWEJYKRHBCR-QHCPKHFHSA-N 495.447 5.493 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 222787662 MJYXKDUUHSSROQ-HSZRJFAPSA-N 473.375 5.061 0 40 JKAB O=C(NCc1ccc2ccccc2c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 222794106 VBXPPIXIPJKSQC-UHFFFAOYSA-N 450.947 5.224 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 222826590 BTHXANIASUHFJR-INIZCTEOSA-N 467.462 5.808 0 40 JKAB C[C@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222926952 YLZWUIZXNVHIEN-FQEVSTJZSA-N 462.615 5.023 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 223225952 LUOHAVDXQOOMNY-DEOSSOPVSA-N 454.680 5.567 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 223318540 OSSILWHAEFFVSL-GOSISDBHSA-N 465.421 5.323 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 223331888 RWNSHICZHPKUFJ-LJQANCHMSA-N 495.516 6.177 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1C 223433028 FUHTWLRXKBFDNE-LJQANCHMSA-N 463.043 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1C 223480329 FNHCGPZAMRYHRL-UFHPHHKVSA-N 486.656 5.545 0 40 JKAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223561524 MLPJJDBJWZAJAC-NDEPHWFRSA-N 458.602 5.314 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223574876 SXSKEMDKJJUROY-HSZRJFAPSA-N 493.475 6.218 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 223722909 GGVBZSLYNIYBAU-VWLOTQADSA-N 499.438 5.321 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 223937384 HFHYOZPYBACEII-HNNXBMFYSA-N 483.823 5.502 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1C 224012054 WDDBZCVSFWNDET-GOSISDBHSA-N 477.432 5.465 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1 224062327 IMFCDJIIPQSKKC-YUMHPJSZSA-N 482.649 6.626 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224151855 COYZOMCDVGYUJB-HSZRJFAPSA-N 493.500 6.093 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 224326848 VJRVQAKGEMILQY-SXOMAYOGSA-N 467.642 5.683 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1COc1ccccc1C 224379879 UONHSBWOQWHSPV-UHFFFAOYSA-N 498.545 5.954 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 224381496 CQVIQCMHJKTNHT-MRXNPFEDSA-N 469.840 5.769 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)cc(C)c1Cl 224696999 KCGLJROVBXHXDM-QGZVFWFLSA-N 495.845 5.040 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 224730287 ZJIIKZUCUBHSHW-XMMPIXPASA-N 459.030 5.422 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(Cl)cc1 224899550 LEKPADHBQOKVBH-XMMPIXPASA-N 475.029 5.087 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 224976731 AOQHBIMWTRVZQU-HHHXNRCGSA-N 492.660 5.614 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225314588 WBQUNZPLTRYOJR-MOPGFXCFSA-N 495.516 6.175 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 225624942 AKRFRBFZKLBZER-QGZVFWFLSA-N 451.394 5.094 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 225745809 KYPUKYQQRDWGGW-AREMUKBSSA-N 481.011 5.434 0 40 JKAB COc1ccc([C@@H]2C[C@@H](NC(C)=O)[C@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c32)cc1OC 230112171 CHSGFRVZGJDKHM-SYVJQLTCSA-N 474.988 6.011 0 40 JKAB Cc1ncsc1-c1ccc(C(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)cn1 257216119 CTEGBMOSDAEKST-QFIPXVFZSA-N 462.550 5.599 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCC[C@@H](c4ncc(Cc5cccc(F)c5)o4)C3)on2)c1 257233543 GPRFUGCCICPGNS-LJQANCHMSA-N 461.493 5.088 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2c2ncc(C(=O)O)c(COc3cc(C)c(Cl)c(C)c3)n2)c1 257330801 XQDBDJKBKUYZEH-QFIPXVFZSA-N 497.979 5.383 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccccc3Cl)n2)C1 260707870 CHSDMJCKPPPBSG-ROUUACIJSA-N 473.090 5.232 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1C 260943007 SQIXJOJXBBEORV-OALUTQOASA-N 497.488 5.338 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccc(Cl)cc1Cl 408553995 AXJCNSXOKSNVNJ-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB Fc1ccccc1COc1ccc(CNc2ccc(Br)c(Cl)c2)cc1Br 408559817 WRCZVUQIGAJUKC-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccccc1 408560491 PGVLCUPFIZBOQG-UHFFFAOYSA-N 464.465 5.157 0 40 JKAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1ccc(Br)c(Cl)c1 408648053 CDOBPXSCDCDJTI-PBFVBANWSA-N 490.781 5.129 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Oc2ccccc2)cc1 408653636 ACFHZLCPAYWZGH-UHFFFAOYSA-N 452.894 5.033 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(C)c1 408671077 SMTSRFKANFUTKT-UHFFFAOYSA-N 470.875 5.266 0 40 JKAB Cc1ccc(C)n1N(CC(=O)c1ccc(Br)cc1)C(=O)c1ccc(Cl)cc1Cl 408685426 PKWXFAAFAWMKPA-UHFFFAOYSA-N 480.189 5.836 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Br)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408688655 WLCPSGFDBRIQSA-LSBZLQRGSA-N 489.797 5.081 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408695017 OCAPXBWOPIUKRB-UHFFFAOYSA-N 496.156 6.939 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(Cl)cc2)cc1 408699573 UWLDGHJKJLWDAM-UHFFFAOYSA-N 487.774 6.546 0 40 JKAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1cc(C(F)(F)F)ccc1Cl 408704664 RDSFIUKUEOYANA-UHFFFAOYSA-N 468.884 5.440 0 40 JKAB Cc1sc2nc(-c3c(OCc4ccc(Br)cc4)ccc4ccccc34)nc(O)c2c1C 408735798 XWRYXDBIBYALPB-UHFFFAOYSA-N 491.410 7.175 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCC(=O)Nc2cc(C)ccc2C)=N1 408988369 HSWKVYKATRGGKN-AREMUKBSSA-N 484.625 5.588 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C(=O)N1Cc1ccc(F)cc1 409013215 MICALLINNUWZOF-CIAFOILYSA-N 499.311 5.399 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1ccc(F)cc1 409016141 CUPOSLNQENSOMM-KEBDBYFISA-N 494.382 6.011 0 40 JKAB O=C(CN1C(=O)N/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O)Nc1ccccc1F 409065030 KJSMQBRFAWUOMH-BKUYFWCQSA-N 481.936 5.162 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2CC[C@H](C(C)(C)C)C[C@@H]2[C@@]1(O)C(F)(F)F 409085493 DAMYSSOBDOJQCP-WKQBDYJTSA-N 481.342 5.672 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Sc4ccccc4)o3)C2=O)cc1 409106641 OOZBTHLAOYNURV-XSFVSMFZSA-N 480.567 5.505 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)N4CCC(C)CC4)c4ccccc34)C2=O)cc1 409131117 JTISWGBDAYMLDN-IWIPYMOSSA-N 473.598 5.449 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(CC(=O)NCc3cccs3)c12 409132262 NPZDHJYKUWHCJM-JAIQZWGSSA-N 467.616 5.026 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 409145412 IAXUVXKWMRNHKX-UHFFFAOYSA-N 471.022 5.607 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(Cl)cc1 409161718 YWOBFIFQGVEQIA-UHFFFAOYSA-N 459.015 5.693 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2cccc(Cl)c2Cl)cc1 409181045 ZHOHZLBMODXMNJ-MHZLTWQESA-N 473.403 7.668 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)c1ccc(Br)cc1 409190407 YNWLFYOGESEJRL-MOSHPQCFSA-N 492.325 5.330 0 40 JKAB O=C1S/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)N1CCc1ccccc1 409213237 RVONTMINZTXFFP-HZHRSRAPSA-N 484.404 6.851 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(Cl)cc1Cl 409237188 IBFOHHBJBOUHNQ-UHFFFAOYSA-N 477.413 5.086 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(C)c(C)c4)C3=O)cc2)cc1 409240636 QUDSOLDRBLNAFN-IWIPYMOSSA-N 488.634 6.438 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)ccc1OC(=O)c1ccc(C)cc1 409267218 UCXRCUYSLJDUAW-UHFFFAOYSA-N 460.555 5.869 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)c2ccccc21 409340884 BKCGAFHQVBUCCJ-MTJSOVHGSA-N 465.600 5.448 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1c(C)cccc1C 409355476 CZOFRVMFSADVKW-UHFFFAOYSA-N 460.603 5.686 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 409409221 GDYCVTQAPNBHBZ-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCc1c(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)oc2cc(C)c(C)cc12 526052226 GFEJWMIWXCHXEE-UHFFFAOYSA-N 454.592 5.347 0 40 JKAB CC1(C)Oc2ccc(Oc3ccccc3)cc2[C@H]2O[C@@H](COc3ccc(Cl)cc3)[C@@H](C(=O)O)C[C@@H]21 585265124 VSVGMTOBLQOPHT-NLJWQWLVSA-N 494.971 6.529 0 40 JKAB COc1ccc([C@@H](c2ccccc2P(C(C)(C)C)C(C)(C)C)N(C)[S@](=O)C(C)(C)C)cc1 1857795104 MPOMNJAUMBQMDT-NRUKRWIHSA-N 475.679 6.883 0 40 JKAB COc1ccccc1NC(=O)c1sc2nc(Cc3ccccc3)cc(C(F)(F)F)c2c1N 664855 OECNNJDZPNGGFQ-UHFFFAOYSA-N 457.477 5.749 0 40 JKAB Cc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Br)cc2)N3)n1 681693 UNNYXDQNZCQLED-HOCLYGCPSA-N 480.288 5.262 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(OC)c3)C(=O)[C@H]12 870035 WKMUWXCRFRIOCB-QYRZKEDASA-N 477.560 5.411 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)NC2CCCCC2)cc1 884248 CMFFNAGTKIOUFO-UHFFFAOYSA-N 463.647 5.363 0 40 JKAB Cc1cccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)c1C 920126 VXQWRMWWFAWWBQ-UHFFFAOYSA-N 475.492 5.629 0 40 JKAB Cc1cccc(C(=O)N2CCc3cc(-c4nc(NC(=O)c5ccccn5)sc4C)ccc32)c1 1238183 QFKMYVRYEUQIPM-UHFFFAOYSA-N 454.555 5.277 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)CCC3)o1 1333628 AYHUKVSIJRYHDO-AREMUKBSSA-N 462.615 5.514 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)Nc2ccc(OC)cc2)cc1 1371330 WPZGCGOMYISLHJ-UHFFFAOYSA-N 471.557 5.396 0 40 JKAB Cc1ccccc1Cn1cnc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(C)c(C)cc21 1391883 HJRPBGHDDSMEHY-UHFFFAOYSA-N 461.631 6.108 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1cc(C)c(OC)c(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1 1426093 JIUKJZCGXDFYDN-UHFFFAOYSA-N 490.987 6.107 0 40 JKAB O=c1oc2c(c(N(c3ccccc3)c3ccccc3)c1Cl)CCc1nc(-c3ccccc3)sc1-2 1582259 SIRNLJXWYXJSPC-UHFFFAOYSA-N 482.992 7.652 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 1847124 LVGADVSCBQLRCA-RMKNXTFCSA-N 473.743 7.116 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)sc2c1CC[C@H](C)C2 2083804 RWVYNFBHRIAPMA-HNNXBMFYSA-N 474.582 6.419 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1 2120175 DHPYHGFDEFPFIZ-INIZCTEOSA-N 450.336 5.054 0 40 JKAB biogenic COc1ccc(-c2nc(C(=O)NCCc3ccc(OC)c(OC)c3)cc3c2[nH]c2ccccc23)cc1 2129921 FGJLWBBIQBZVJA-UHFFFAOYSA-N 481.552 5.381 0 40 JKAB biogenic COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 2202769 SLCQPBTWLHEFFL-QFIPXVFZSA-N 488.952 6.123 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)c4ccc(Cl)cc4)c23)CO1 2213576 CQJSYCJNJOYDPY-OAQYLSRUSA-N 465.065 6.283 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2254931 FDNUPFOZGWLLKW-UHFFFAOYSA-N 473.642 5.646 0 40 JKAB COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1Cn1nnc2ccccc21 2286415 OXKOYCCOKLIASY-MHZLTWQESA-N 479.515 5.398 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1 2340010 DIHWNNYEDCSUKD-UHFFFAOYSA-N 498.011 6.381 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1Cc1ccco1 2424926 IQHNJOZTKAZLNB-LJQANCHMSA-N 470.706 5.547 0 40 JKAB CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc12 2502130 OCYMSJUWERWPFS-UHFFFAOYSA-N 466.353 5.261 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccc(C(F)(F)F)c2)N2C[C@H](C)C[C@@H](C)C2)c1C 2659608 YIYHGBBJAPVMAK-CKNGIIGNSA-N 490.591 7.296 0 40 JKAB CSc1nc2ccc(NC(=O)c3cc(Br)c(Br)s3)cc2s1 2663706 RJYCZUGUBBQBSY-UHFFFAOYSA-N 464.229 5.857 0 40 JKAB O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1cc(-c2ccccc2)nc2ccccc12 2669384 KVXJKLGUDBWQFE-UHFFFAOYSA-N 489.522 7.220 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)sc2c1CCCCCC2 2740434 IJRGNGROQVIBSA-UHFFFAOYSA-N 484.621 6.970 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)c3ccccc3n2)s1 2742069 TVKCGTZHJGZGPJ-UHFFFAOYSA-N 461.999 7.301 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1\N=C(c2ccc(I)cc2)OC1=O 3050800 MIMFGTYBQJBNAI-UYRXBGFRSA-N 469.278 5.188 0 40 JKAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 3182922 PADOVPMRAHXREZ-SHQCIBLASA-N 466.560 5.435 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccc(C)cc1 3240916 HZJLVZCRZPJYLJ-UHFFFAOYSA-N 462.550 5.511 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(Nc4ccc(C)c(C)c4)s3)ccc21 3258998 VUQUBIYGJSUZGR-UHFFFAOYSA-N 487.654 6.757 0 40 JKAB CC(C)(C)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Br)cc1 3283431 BQZBCDGJABKEBM-UHFFFAOYSA-N 486.479 6.702 0 40 JKAB COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl)c1ccccc1 3286382 YJQPHVOUOKAGHS-WOJGMQOQSA-N 490.865 5.485 0 40 JKAB CCC[C@@H](CNC(=O)CSc1nnc2[nH]c3ccccc3n12)c1ccc(Cl)cc1Cl 3315244 GRMVSNRTADBVNK-ZDUSSCGKSA-N 462.406 5.310 0 40 JKAB CC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)c2C1 3371658 GSYYFTRYQOEYSX-AWEZNQCLSA-N 486.399 5.883 0 40 JKAB CCc1ccc(C(c2ccc(C(c3ccc(CC)o3)c3ccc(CC)o3)cc2)c2ccc(CC)o2)o1 3847564 DGYILDSXMJCCGT-UHFFFAOYSA-N 482.620 8.669 0 40 JKAB biogenic CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C 6078164 JMJWCUAGPXGCCO-UHFFFAOYSA-N 478.706 5.693 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)N[C@H](C)c3ccccc3)cc12 6321974 DCGSUZIKBCCBGD-LJQANCHMSA-N 461.656 5.844 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)C1CCCCC1 6474438 VEBYGOYGRULWAV-NDEPHWFRSA-N 484.644 6.042 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccc(C)c(Cl)c3)c2c1 6844224 OYKVIVNPSLXCIG-UHFFFAOYSA-N 465.981 6.691 0 40 JKAB O=C(Nc1ccc(Cc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)cc2)cc1)[C@@H]1C[C@@H]1c1ccccc1 8427384 HYQQCDKCKRHDNM-YXOGWZJSSA-N 486.615 6.762 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CC1=O 8606523 AVPCKKDKTRJREM-NRFANRHFSA-N 474.004 6.242 0 40 JKAB CS(=O)(=O)c1ccc(C(=O)c2sc(Nc3ccc(Cl)cc3)nc2-c2ccccc2)cc1 8715581 LFRXADFHAMOMRK-UHFFFAOYSA-N 468.987 5.842 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(OC)cc2)CC1=O 8755320 AMLVWPQESKBDHO-NRFANRHFSA-N 455.558 5.207 0 40 JKAB C[C@@H](Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(S(=O)(=O)c2cccc3ccccc23)n1 8762982 SUEXHLXKGMPFDW-LJQANCHMSA-N 472.541 6.219 0 40 JKAB O=C(NCCc1ccccc1F)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1 8790829 FPIQOBLMYXUERM-UHFFFAOYSA-N 453.473 5.223 0 40 JKAB biogenic CCOC(=O)c1c(C)n(C)c2c1cc(OC(=O)c1ccc(Br)cc1)c1ccccc12 8818295 SVQMFOJDXDJUHJ-UHFFFAOYSA-N 466.331 5.798 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3OC)CC2=O)cc1 8828243 VLKCGZPDVAKALM-OAQYLSRUSA-N 455.558 5.207 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)COc4cccc5ccccc45)ccc3Cl)nc2c1 8831921 FROPGZNBERQUKK-UHFFFAOYSA-N 456.929 6.881 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OC3CCCCC3)cc2)cc1Cl 8904187 KGGXMGLUCRYDSQ-UHFFFAOYSA-N 460.983 5.355 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cc(OC)ccc4Cl)C3)nc3ccccc32)cc1 8915830 QDJHABATHUQJHQ-GOSISDBHSA-N 491.975 5.306 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4Cl)nn32)cc1 9158126 FAPVNSQIWDTCJT-RGOCZMNTSA-N 485.975 5.738 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(-c5ccccc5)cc4)cc3n2)cc1 9226549 QTURDDDCQZELNU-UHFFFAOYSA-N 480.999 7.336 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 9238896 NRPBZRVANZGULC-ROUUACIJSA-N 497.930 5.055 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1 9287053 AJULTFPYKNPOGD-XMMPIXPASA-N 472.504 5.945 0 40 JKAB CCc1ccc(NC(=S)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 9307097 CJIVTIPKNPLYTR-UHFFFAOYSA-N 489.688 8.070 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2ccccc2F)cc1 9308036 SJKPROVOSQXIEY-UHFFFAOYSA-N 478.549 5.033 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(-c3ccccc3)cc2)cc1 9344076 IELDMCLAEIZLKE-UHFFFAOYSA-N 462.505 6.613 0 40 JKAB O=C1C(=O)N(CN2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2Cl)c2ccccc21 9368590 BPVMAHDFDQQQGF-QFIPXVFZSA-N 494.776 5.441 0 40 JKAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)c1ccccc1 9391195 VFNMANPOZIKRFH-LOSJGSFVSA-N 463.603 5.130 0 40 JKAB Cc1ccc(Cn2cc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc32)cc1 9391751 VTLGEOMDHBEHJC-UHFFFAOYSA-N 488.962 7.401 0 40 JKAB Cc1cc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)n(-c2ccccc2)n1 9410464 DGPOIAOQPRCXMD-FUHWJXTLSA-N 472.496 5.351 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 9428118 IWVMXDZNASXNLL-UBFVSLLYSA-N 489.358 6.198 0 40 JKAB C[C@@H](c1nnc(SCc2ncc(-c3ccc(Cl)cc3)o2)n1-c1ccc(Cl)cc1)N(C)C 9669558 DZPKOJFEIPWOJX-AWEZNQCLSA-N 474.417 6.144 0 40 JKAB COc1ccc([C@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)c(OC)c1 9679147 GRPDJQUVWBFAJN-VWLOTQADSA-N 459.933 5.806 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(oc3ccccc32)c1=O 9751585 ZOSZFINEPVXXQT-UHFFFAOYSA-N 472.364 5.046 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3c(oc4ccccc43)c2=O)cc1 9834409 KGXKUKTXABFCIZ-UHFFFAOYSA-N 485.565 5.570 0 40 JKAB CCOc1cccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 10294408 IAMOMPAHIAHCQC-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1nc2scc(-c3ccccc3)c2c(=O)n1C 10614765 IFVAJIANOQAESE-ROUUACIJSA-N 477.655 5.280 0 40 JKAB O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1ccc(N2C(=O)CCC2=O)cc1 11617430 IMNWLKVKYVQPJQ-UHFFFAOYSA-N 453.523 5.383 0 40 JKAB C[C@H]1Cc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)n(Cc3ccccc3)c(=O)c2S1 11726567 CLWBHQDOMGPENK-AWEZNQCLSA-N 491.560 5.078 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccccc4C)cc3O)ncnc2C(F)(F)F)cc1 11866330 KNESRXNQEUYCDO-UHFFFAOYSA-N 466.459 6.431 0 40 JKAB biogenic COc1ccccc1Oc1cncnc1-c1ccc(OCc2ccc(F)cc2Cl)cc1O 11866352 MDGVOOOWFMYWAQ-UHFFFAOYSA-N 452.869 6.022 0 40 JKAB biogenic Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CC(=O)NCc1cccc(Br)c1 12285457 QEZKUPQZZNNYHM-UHFFFAOYSA-N 463.375 5.677 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 12560090 QXKLOAYWQYWOOS-UHFFFAOYSA-N 498.571 5.370 0 40 JKAB CSc1ncc(Cl)c(C(=O)OCC(=O)c2cc(C)n(CCc3ccc(Cl)cc3)c2C)n1 12569555 PFQZBIPOSMZQQC-UHFFFAOYSA-N 478.401 5.206 0 40 JKAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2c1 12588190 YZTLSAXOGWBGNC-UHFFFAOYSA-N 493.563 5.430 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 12761263 BDYFLHMARCPIGD-UHFFFAOYSA-N 477.564 5.843 0 40 JKAB O=C(COc1ccc2c(c1)CCC(=O)N2)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 12794990 SYLISBRKRFSGQF-UHFFFAOYSA-N 455.539 5.379 0 40 JKAB CCCCN(CCCC)C(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 12864878 ZNRIUBOYIYBVCJ-LJAQVGFWSA-N 486.616 5.450 0 40 JKAB biogenic COc1cccc(CN(C)C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c1OC 12932608 WDBLYZJPQIMTAJ-UHFFFAOYSA-N 459.571 5.065 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)o1 12951006 MKJNKWLYWOMIFE-OAHLLOKOSA-N 479.558 6.270 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(COc4ccc(C(C)C)cc4)n3N)cs2)c1 12983485 CSECWXFAEVWVIO-UHFFFAOYSA-N 467.620 5.119 0 40 JKAB O=C(c1ccccc1)c1cc(-c2nc3ccccc3[nH]2)c(-c2ccccc2)n2c1nc1ccccc12 13014847 MLDBOIGWEFTOGA-UHFFFAOYSA-N 464.528 6.929 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)c2ccco2)cc1 13026500 FFIPALJBMXXACN-DEOSSOPVSA-N 466.965 5.384 0 40 JKAB Cc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1NC(=O)c1ccco1 13056507 KOXIQNBSABANRB-UHFFFAOYSA-N 497.479 5.038 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2cccs2)cc1OC 13497261 XCSZCCVMFVQMPK-XMMPIXPASA-N 482.602 5.191 0 40 JKAB COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1ccc(Cl)c(Cl)c1)NC(=O)c1ccccc1 13575800 RQDSVFAHKJEOCN-NDENLUEZSA-N 485.323 5.110 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1 13613244 ZVRIMNBHVJFNOK-HXUWFJFHSA-N 456.652 5.348 0 40 JKAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCCNC(=O)[C@@H](C)Sc1ccc(Cl)cc1 13942104 IOKFFXTZXDTUEX-HUUCEWRRSA-N 471.475 5.277 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)C(c4ccccc4)c4ccccc4)c3)nc2c1 13943197 VFJTUGBLGRBNGZ-UHFFFAOYSA-N 452.941 7.227 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)c1 14276526 PILQWQVUNNOPOU-INIZCTEOSA-N 487.691 5.304 0 40 JKAB O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)NC(=O)NC12CC3CC(CC(C3)C1)C2 14357907 AHCLXYHHADIIHY-UHFFFAOYSA-N 493.677 5.202 0 40 JKAB COC(=O)c1sc2cc(SCC(=O)Nc3ccc(F)cc3)ccc2c1NC(=O)C(F)(F)F 15023099 NDCGTOHMGHUSQO-UHFFFAOYSA-N 486.468 5.059 0 40 JKAB COc1ccc(CCn2c(-c3cc(C)ccc3C)cs/c2=N\c2ccc(F)cc2)cc1OC 15188464 IQBGIMXGHLSWMY-OHYPFYFLSA-N 462.590 6.465 0 40 JKAB COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2cccc(Cl)c2)cc1OC 15778224 BYYQIHUYNSAGOV-QFIPXVFZSA-N 496.991 5.748 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1c(C)cccc1C 15783733 GFRDGEQZYMHUHG-UPVQGACJSA-N 482.609 5.785 0 40 JKAB CC(=O)Nc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 15881879 SCQQARKJZNGVIE-UHFFFAOYSA-N 487.391 5.508 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 15955747 IDQAPIAOEFXQBG-JBEBIEQOSA-N 475.541 5.289 0 40 JKAB biogenic C[C@H]1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccccc3)c2-c2nc3ccccc3s2)C1 16048004 BXJAOKWRVSCWGD-HNNXBMFYSA-N 482.652 5.562 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(NC(=O)c4ccco4)c(C)c3)o2)cc1Cl 16313062 MSYITQSLVGIEQA-FMIVXFBMSA-N 460.917 6.714 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(Sc2ccc(NC(=O)Nc3ccccc3)cc2)cc1 16489628 WMLGYCCPZBFYGE-UHFFFAOYSA-N 454.555 7.126 0 40 JKAB COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1Cl 16576180 SQOMSXWMGMCWAL-KMOWTAILSA-N 474.472 7.276 0 40 JKAB CCN1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2Cl)CC1 16681522 UURXDVBUTKKOGC-UHFFFAOYSA-N 456.030 5.547 0 40 JKAB CCCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(OC)c2)s1 16750638 GOYPDVJBCRHLKH-LJQANCHMSA-N 467.934 5.009 0 40 JKAB CCOC(=O)c1c(NC(=O)Cc2c(OC)ccc3cc(Br)ccc23)sc2c1CCC2 16756903 AIJNJVQRFIMVDY-UHFFFAOYSA-N 488.403 5.519 0 40 JKAB COc1ccc(OC)c(N(CC(=O)Nc2cccc3ccccc23)c2n[nH]c(=S)s2)c1 16768848 ITBKTTUPEPJTRH-UHFFFAOYSA-N 452.561 5.148 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc(Cl)cc1 16789279 HQBMFCAFWHMVNY-UHFFFAOYSA-N 489.384 5.536 0 40 JKAB O=C1C[C@H](C(=O)Nc2ccc(C(=O)N(C3CCCCC3)C3CCCCC3)cc2)C2(CCCCC2)O1 16957134 ZOSWYQSPHOXFPU-RUZDIDTESA-N 480.649 5.999 0 40 JKAB COc1cc(/C=C\c2ccc(/C=C\c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC 17193279 GYBCOHLPFDSXRN-XSYHWHKQSA-N 462.542 6.079 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1)c1ccccc1 20041937 RPRCEBULJFEPJB-DEOSSOPVSA-N 468.644 5.180 0 40 JKAB COc1cc(NC(=O)C2(c3ccc(Br)cc3)CCCC2)ccc1NC(=O)c1ccco1 20096499 MSDIQBLBBGWCIA-UHFFFAOYSA-N 483.362 5.754 0 40 JKAB Fc1ccc([C@@H](c2nnnn2C2CCCCC2)N(Cc2ccccc2)Cc2cccs2)cc1 20098735 AZTYYGMDTOFYPI-VWLOTQADSA-N 461.610 6.171 0 40 JKAB CCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2c3ccc(F)cc3CC[C@H]2C)cc1 20213730 SIVCXJCNMMFKSR-QGZVFWFLSA-N 483.634 5.727 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccc(C(C)C)cc2)cc1 20235308 QZNPRXSFJHHRAK-UHFFFAOYSA-N 496.698 5.363 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2cc(Cl)cc(Cl)c2)cc1 20236050 BCHNFUVKNRXISJ-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 20456439 JKDHOQYQUCCEHP-RUZDIDTESA-N 495.000 6.090 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C(C)C)cc2)cc1Cl 20492859 LWQSTZFZGMOEND-GOSISDBHSA-N 487.021 5.979 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3ccsc3c2=O)cc1 20561929 DNDLVAQDPOLHMJ-UHFFFAOYSA-N 463.628 5.471 0 40 JKAB CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(Cl)cc2Cl)n2c(nc3ccccc32)N1 20969958 SZOSBVIDSUAISA-JOCHJYFZSA-N 467.331 6.410 0 40 JKAB CCOc1ccc(CCNC(=O)c2cccnc2Nc2ccc(C(F)(F)F)cc2)cc1OCC 22071996 WKQRVARRUVZYGL-UHFFFAOYSA-N 473.495 5.614 0 40 JKAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1coc(-c2ccccc2)n1)c1ccccc1Cl 22193299 DVBOPKWKODNHRZ-UHFFFAOYSA-N 482.945 5.177 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 22248726 YTLQBPAFYDWKLH-UHFFFAOYSA-N 499.338 5.060 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C2CCCCC2)cc1 22257006 JEMLIBUCPHGKSK-UHFFFAOYSA-N 474.026 6.037 0 40 JKAB Cc1cc(C)cc(NC(=S)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 22532482 ZGTSLPDVIYDORO-UHFFFAOYSA-N 451.586 5.686 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc(Cl)cc2)cc1 22571284 DFOUINBELVWJEK-UHFFFAOYSA-N 462.760 6.671 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3n2)cc1 22757114 QQRPOTIADFFCES-UHFFFAOYSA-N 496.655 7.137 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(NC(=O)c4cc5ccccc5o4)cc3)o2)cc1Cl 22757257 MQVMHSCNKQQHCF-FYWRMAATSA-N 496.950 7.559 0 40 JKAB CN(Cn1nc(CSc2nc3ccccc3s2)n(C)c1=S)[C@@H]1CCc2ccccc21 22758011 MDJIFDOPTVMWRE-GOSISDBHSA-N 453.662 5.430 0 40 JKAB CCc1nc2sc([C@@H](c3ccc(OC)c(OC)c3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 22853853 GBYAUZFEEADJIQ-XMMPIXPASA-N 492.645 5.120 0 40 JKAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(OC)c1 24572862 JKHWOTFEUCWUCZ-HXUWFJFHSA-N 497.945 5.351 0 40 JKAB COc1ccc(CCN2C(=O)CS[C@H]2c2cn(-c3ccccc3)nc2-c2cccs2)cc1OC 27061493 IOPVOVRQKMZWRA-SANMLTNESA-N 491.638 5.435 0 40 JKAB CCSc1nnc(NC(=O)c2nc(SCc3ccccc3C)ncc2Br)s1 27991446 UXAFODNHSCLPAK-UHFFFAOYSA-N 482.454 5.056 0 40 JKAB Cc1cc2oc(C(=O)NC[C@@H](c3ccccc3Cl)N3CCCCC3)cc(=O)c2cc1Cl 28288924 SCYCEOOQSQTWDW-FQEVSTJZSA-N 459.373 5.365 0 40 JKAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(Cl)c(C)c3)CC2=O)c1 31903614 RMGUTFXYZITVGW-RBBKRZOGSA-N 490.003 5.267 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(c2nsc3ccccc23)CC1 32096647 KSUAPVOUMRUOHC-SANMLTNESA-N 498.608 5.305 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)cn(C)c3c(=O)n2C(C)C)cc1F 33114500 UDYQPURLBWRLJV-UHFFFAOYSA-N 464.566 5.161 0 40 JKAB COc1cccc(C(=O)Nc2ccc3nc(-c4ccc(C)cc4)cc(N4CCOCC4)c3c2)c1 33310109 QXAUMJMTCBESFB-UHFFFAOYSA-N 453.542 5.308 0 40 JKAB C=CCc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(OC)c1OCc1ccccc1 34703242 LTWBZEGWKPRRMD-HYARGMPZSA-N 472.497 5.098 0 40 JKAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 35287196 XUQPTOWBSKKXBE-CCLHPLFOSA-N 470.598 5.054 0 40 JKAB CCCCC(=O)O[C@@H]1CC[C@H]2[C@H]3CCc4cc(OCc5ccc(F)cc5)ccc4[C@H]3CC[C@@]21C 36055850 IYDDXZIYBLCCFG-AHHNXVMKSA-N 464.621 7.363 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccccc1 44844208 HNEFPRHYXFUVDI-QFIPXVFZSA-N 456.995 5.639 0 40 JKAB NC(=O)c1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCC2 57316554 MLYNNMSMKKRIAC-UHFFFAOYSA-N 480.398 5.029 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)c(C)c1 57487706 WLGLENBBFHLQQJ-UHFFFAOYSA-N 465.600 5.194 0 40 JKAB CC(C)Oc1ccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C(F)(F)F)cc1 59119199 CZDJYPGIYOTHCA-UHFFFAOYSA-N 457.374 5.949 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1 59418206 MFKSJKOTRRFSGC-DEDYPNTBSA-N 453.903 6.018 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)N[C@H](c1ccccc1)c1ccccc1Br 67192447 POKUOWSPWXFMBN-IZZNHLLZSA-N 474.398 6.666 0 40 JKAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)cc1C 67207308 RLULTKLYKHHUSL-UHFFFAOYSA-N 451.324 5.223 0 40 JKAB CN1C(=O)S/C(=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)C1=O 83312619 HRTSWOZMKHOCJR-JJIBRWJFSA-N 470.981 7.131 0 40 JKAB COc1ccc2c(c1)[C@H](C(=O)N(c1ccc(CN(C)C)cc1)c1ccc(C(C)C)cc1)CCC2 95862901 GBIKTOXEKBODCF-MUUNZHRXSA-N 456.630 6.665 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 100302524 PMCHHCDXVNGUTR-VCKVZLKQSA-N 467.952 5.772 0 40 JKAB Cc1cc(-c2c(C)nn(-c3nc(-c4sccc4Cl)cs3)c2O)n(-c2ccc(F)cc2F)n1 100912119 QRNKGPSEHMNFNO-UHFFFAOYSA-N 489.960 6.164 0 40 JKAB CCOc1cc([C@@H]2C3=C(O)C[C@H](c4ccc(OC)cc4)CC3=Nc3ccccc3N2C=O)ccc1O 100980341 CJNBUSXRHFPDAW-ACSYHNTCSA-N 484.552 5.979 0 40 JKAB COc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccc(Cl)cc4)nn32)cc1 101002105 YHCMQZWKJYHKQC-OMHSXHNCSA-N 483.959 5.648 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 101057122 NVTAQODLHBKFID-VXNXHJTFSA-N 497.378 5.833 0 40 JKAB CCCCC[C@H](C)Cn1c(SCc2cc(=O)n3ncnc3[nH]2)nnc1-c1ccc(C(C)(C)C)cc1 102986957 IHTQTYRRKAMRQE-SFHVURJKSA-N 493.681 5.482 0 40 JKAB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)c3c(sc4ncn(Cc5ccccc5)c(=O)c34)C[C@H]12 108237997 WIFRLFNPVPKUEU-NULUGNBJSA-N 482.649 6.085 0 40 JKAB biogenic CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3n2)cc1 108241746 NUTCYMGGJURFCG-UHFFFAOYSA-N 466.541 6.257 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C(=O)N1Cc1ccccc1Cl 214085541 FTSJQRALDNOASC-WGOQTCKBSA-N 485.992 7.309 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C(=O)N1Cc1ccc(F)cc1 214229891 ULBWEKYLKXOJBX-WSDLNYQXSA-N 471.912 6.434 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(CN2CCc3ccccc32)cc1 216273590 WVPBORMDYPMPHB-UHFFFAOYSA-N 483.593 5.302 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccccc1 216403259 RXADMUVWDCKBLU-OAQYLSRUSA-N 456.995 5.639 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 222565125 MTPSMHDHVGQQTO-DHLKQENFSA-N 454.680 5.301 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 222741584 VLWSBXCFTSGMJR-VWLOTQADSA-N 483.439 5.539 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223224071 RIXCGNFFBMZCHH-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223318025 TVZGWPKPIUDEFQ-KRWDZBQOSA-N 499.866 5.976 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 223631989 ARHADXGQPPAAIB-QFIPXVFZSA-N 477.070 5.304 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 223654590 OKNWAEPBOCWZBW-AJTFRIOCSA-N 492.660 5.614 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223788262 WFGCIFLKKFZZQB-PKTZIBPZSA-N 475.643 5.521 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)c1 223876629 KKAFOMIFDYDCKJ-PKTZIBPZSA-N 491.956 5.576 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 223879108 LFTUZTDPRDHYNG-UHFFFAOYSA-N 474.711 5.251 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1C 224064576 GCRZBBKBATXBLY-HHHXNRCGSA-N 472.629 5.157 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 224066407 IHWOZSKZLAWCBP-UHFFFAOYSA-N 451.032 5.251 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccccc1Cl 224137828 OVGKHZIKGLPDHY-UHFFFAOYSA-N 454.929 5.029 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224255254 WJXXBHVJGYJWIK-MHZLTWQESA-N 472.629 5.237 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccc2ccccc2c1 224319985 CMGMTGCIHGGIPP-JXMROGBWSA-N 492.619 5.899 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224321939 QLCGHTMMIUZIIN-SANMLTNESA-N 477.048 5.746 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 224338724 VZHQPCPSOSNFAG-NRFANRHFSA-N 451.394 5.096 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1C1CCCCC1 224364896 LTZHPBBYBASTIC-VSGBNLITSA-N 472.702 7.306 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1Cl 224448492 AQRODIBVTVHKMZ-RPWUZVMVSA-N 463.965 6.620 0 40 JKAB COc1ccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224456956 DGUGSKGTBKPTIQ-QGZVFWFLSA-N 497.488 5.425 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224476739 PLOYCZYCZLDWBA-JWQCQUIFSA-N 476.001 6.571 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 224578786 LHTWYYDQIOMZDC-SANMLTNESA-N 450.667 5.805 0 40 JKAB C[C@@H](CNC(=O)c1ccc(CN(c2cccc3ccccc23)S(C)(=O)=O)cc1)c1ccccc1 224684978 PYGBBWCKRROHOF-NRFANRHFSA-N 472.610 5.340 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224693236 LVVDMGHLJUWMPL-XMMPIXPASA-N 473.057 5.596 0 40 JKAB Cc1ccccc1CN(C(=O)CCSc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224769083 DNXORKSPHJUNPO-HHHXNRCGSA-N 474.670 5.642 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224778304 DFINNUFRRRHSAX-OAQYLSRUSA-N 471.041 5.674 0 40 JKAB CCCCc1ccc(N(Cc2ccc(C(=O)NC[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)cc1 224884823 VSIMTPKAPUAUOS-JOCHJYFZSA-N 478.658 5.529 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224997716 PUSRTTPSPPRPOP-RUZDIDTESA-N 482.668 6.117 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225169963 XHINRMBGLANUKV-CABCVRRESA-N 455.813 5.521 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 225183578 FNRWVGNNBKEPIN-HHHXNRCGSA-N 483.096 6.652 0 40 JKAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)/C(=C/c1ccccc1Cl)c1ccccc1 225281845 CQAFELAWJWREAI-XMHGGMMESA-N 452.366 6.691 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 225301043 PZOZVZXWFHPALU-VWLOTQADSA-N 492.641 5.389 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 225301179 KXTGTCIKJZFBNP-HSZRJFAPSA-N 479.423 5.931 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1 225326000 HEZGSOVUMCKBIJ-RUZDIDTESA-N 468.663 5.185 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1 225575605 ZTYMPPGKZVFHDG-RRPNLBNLSA-N 481.625 5.182 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)cc1 225581994 CLQWJAMOMCBQOK-SVBPBHIXSA-N 481.625 5.182 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 225615719 QGBNGZSBGYQVBA-YKSBVNFPSA-N 475.098 5.912 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 225658715 FULOIEYNRUKZGP-QGZVFWFLSA-N 467.462 5.416 0 40 JKAB Cc1ccc(-c2nnsc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 225775581 HLHCMFOHWNETJO-UHFFFAOYSA-N 454.599 5.061 0 40 JKAB C[C@@H](NC(=S)Nc1nc(N2CCCCC2)cc(N2Cc3ccccc3C2)n1)c1ccccc1 225958276 POEXZJUEAWUWIT-LJQANCHMSA-N 458.635 5.035 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCC4)cc(C(F)(F)F)n3)CCCCC2)cc1 225991352 KUGPGTQODRZLSN-UHFFFAOYSA-N 481.563 5.423 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(Cl)cc(Oc2ccccc2)n1 225997196 QBBRFHYEWNKSEG-UHFFFAOYSA-N 489.428 5.611 0 40 JKAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN2C(=O)c2ccccc2CN2CCCCC2)n1 257243089 IFKGXOIIINKSJF-SANMLTNESA-N 469.633 5.173 0 40 JKAB O=C(O)c1sc([C@@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1Cc1ccc(Cl)cc1 257254026 KBGXHILEHFYAJG-IBGZPJMESA-N 491.396 5.481 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2CCC[C@H](c3cccc(Cc4ccccc4)n3)C2)cn1 257290129 QBRUPYHWNCCWRZ-QHCPKHFHSA-N 464.569 5.583 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 260723026 WHQJLBRIJIUKGC-PMACEKPBSA-N 484.689 5.008 0 40 JKAB CCCCOc1ccc(C(=O)/N=c2\sc(C)c(-c3ccc(Br)cc3)n2CC)cc1 408561725 KNRDKAPKHUKKNN-BZZOAKBMSA-N 473.436 6.227 0 40 JKAB Cc1ccc2nsnc2c1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)o1 408572578 KLPCEXZJZPSJBU-DHZHZOJOSA-N 499.415 5.549 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408698043 MZWYFYWCKGQLQD-UHFFFAOYSA-N 493.781 7.300 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(Cl)c3C)n2)c1 408698578 OFACYHWROJBIFS-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2cccc(C)c2C)nc1-c1cccc(Cl)c1 408698791 POCBCDYQXNGPFR-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(F)c1 408806427 AUFXLTFJVMGHGN-HMAPJEAMSA-N 483.948 6.698 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2cc3c(cc2Cl)OCO3)C1=O 408813815 RHBGZJMUDLUALZ-BLWGZLMCSA-N 455.987 6.123 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 408901990 JPZSDOXWVKHKLE-HYARGMPZSA-N 478.501 5.093 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 408921529 ILABDCDJZOWQLC-UHFFFAOYSA-N 487.419 5.800 0 40 JKAB COc1ccc(/C=C2\N=C(c3sc4cc(Cl)cc(Cl)c4c3Cl)OC2=O)c(OC)c1 408963635 HZHRVJPQXZWDKP-ACAGNQJTSA-N 468.745 6.223 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1c1cccc(Cl)c1 409067974 FDNKATPOVWAJPD-UFFVCSGVSA-N 473.743 6.323 0 40 JKAB COc1ccc(-c2cc(C)nc3c(-c4ccccc4)c(-c4cccc(Br)c4)nn23)cc1 409072397 RUJRJKXJTHWZIV-UHFFFAOYSA-N 470.370 6.810 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(Br)c1OCc1cccc2ccccc12 409115649 KHILQWLGKZKHGJ-UHFFFAOYSA-N 476.414 7.501 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3F)C2=O)cc1C 409150353 BEWPKMXKHCJMPD-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB COc1ccccc1N1C(=O)c2ccc(C(=O)OC(c3ccccc3)c3ccccc3)cc2C1=O 409176941 BTDZOQTWPKALBW-UHFFFAOYSA-N 463.489 5.442 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2)cc1 409224714 NLWXHBUKQNCWAW-OAQYLSRUSA-N 469.411 5.291 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2C(C)C)N[C@H]1c1ccccc1 409337904 ZDFFWYCAMDYPGO-QHCPKHFHSA-N 451.592 5.019 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)N1c1ccccc1 409338295 HKYVDWHKDRVCDY-XIFFEERXSA-N 496.610 7.631 0 40 JKAB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccc(Cl)cc1Cl 409354225 AOSNRAASIKYBFV-VQHVLOKHSA-N 467.809 5.397 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(Br)cc1C 409362826 SSWIASGEEOPZES-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB CC/C=C/CC/C=C/C[C@H](C)/C=C/CC/C=C/C[C@H](C)CC[C@@H]1C[C@@H]2CC[C@H](O)[C@H](O)[C@@H]2C=C1C 604980148 CCKQNIYSGVLMEW-HVBFGRBESA-N 482.793 8.728 0 40 JKAB CC(C)(C)CCN1CCCCCOc2ccc(C(=O)NCCCC(=O)O)cc2Cc2cccc(c2)C1 643577146 DMKOMTOIUCPUQN-UHFFFAOYSA-N 494.676 5.673 0 40 JKAB O=C(c1ccc(Cl)c(N2CCCCC2)c1)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1 1848355740 AUORVMOZSADTHB-NRFANRHFSA-N 464.009 5.210 0 40 JKAB Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)cc(N2C(=O)c3ccccc3C2=O)c1 692690 XZVLVDPUVGLNQQ-UHFFFAOYSA-N 489.531 5.609 0 40 JKAB COc1ccc([C@@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 729448 NCDKICPBDXNMSP-YADHBBJMSA-N 477.866 5.912 0 40 JKAB O=C(NCc1cccs1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865834 FKNSACSTOVJNFP-JQWIXIFHSA-N 491.358 5.359 0 40 JKAB O=C(Nc1cc(Cl)ccc1O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865882 CRZYYTCVZLFJIZ-GWCFXTLKSA-N 477.295 5.870 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 868938 PTOFQZYLYBHJNZ-UHFFFAOYSA-N 472.950 5.318 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)Nc1cccc(Cl)c1 888333 LGWSPCHIKHJIET-UHFFFAOYSA-N 485.396 5.884 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)c1C 902813 LZDJMEFSOJDBJW-UHFFFAOYSA-N 488.638 5.933 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccccc2)c1 923529 XOQQYDRFVABGRG-UHFFFAOYSA-N 461.566 5.117 0 40 JKAB Cc1ccccc1N(C(=O)c1cc2sccc2[nH]1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1 1361078 FOLPIPZDFUSTKB-AREMUKBSSA-N 471.626 6.375 0 40 JKAB Cc1ccc(/C=C2\CCCC3=C2N=C2SC=C(c4ccccc4)N2[C@H]3c2ccc(C)cc2)cc1 1764657 UKAOFLRECXUOAG-KECXRQEKSA-N 460.646 8.283 0 40 JKAB Cc1ccc(S(=O)(=O)N(C[C@H](O)CN(CC(C)C)CC(C)C)c2cccc3ccccc23)cc1 1768808 LVXUKLFKPJUZJB-RUZDIDTESA-N 482.690 5.318 0 40 JKAB Cc1cccc(Cl)c1OCCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1843700 VJUBCNJCBHCZRN-UHFFFAOYSA-N 481.423 7.318 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc(F)c4)c3)nc2c1 1851440 PHSSRXGNKIHNDI-CQSZACIVSA-N 481.980 6.928 0 40 JKAB Cc1ccc(-c2cc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccccc3)c3ccccc3n2)cc1 1864562 PHDPQSUVKDMRNP-PMERELPUSA-N 457.529 6.991 0 40 JKAB CCCCc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)c2)cc1 1954138 QQEXFOLWBAXZQI-UHFFFAOYSA-N 480.008 5.845 0 40 JKAB O=C(CCCCC(=O)Nc1nc2ccc(Cl)cc2s1)Nc1nc2ccc(Cl)cc2s1 2086079 IESAPUVOHZEDKB-UHFFFAOYSA-N 479.414 6.350 0 40 JKAB COc1ccc([C@@H]2CC(=O)c3ccccc3O2)cc1COc1cc(C)c(Cl)cc1C(C)C 2126730 AAJVTGAAJVLESH-SANMLTNESA-N 450.962 7.066 0 40 JKAB biogenic Cc1cccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccc(Cl)cc2)c1 2128566 LUQPSCJHWKQHNN-QZTJIDSGSA-N 455.027 5.778 0 40 JKAB COc1ccc(-n2cnc3cc(Nc4nnc(-c5ccc(Cl)cc5)c5ccccc45)ccc32)cc1 2280954 UKQUYLWLQKHGJF-UHFFFAOYSA-N 477.955 7.041 0 40 JKAB CC[C@]1(C)Cc2nc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4C)c(=O)c3cc2CO1 2355637 SNFCPUHUIPDJJO-MUUNZHRXSA-N 485.609 5.306 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1C[C@H](O)c1ccccc1 2380412 CSXYAMNPMZRILW-SIKLNZKXSA-N 466.320 5.379 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(Br)c3)n2Cc2ccco2)c1 2443718 WAALIQILUHFOCN-UHFFFAOYSA-N 499.390 5.088 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(=O)Nc2ccc(C)cc2)cc1 2444726 XBZOYWFHENFUAY-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB Cc1cc(C)c2nc(N(Cc3ccccc3)C(=O)Cc3ccc(Cl)c(Cl)c3)sc2c1 2620829 DKVPJUQSZFKSFD-UHFFFAOYSA-N 455.410 6.996 0 40 JKAB Cc1sc2nc(COC(=O)CCN3c4ccccc4Sc4ccccc43)[nH]c(=O)c2c1C 2624469 PUYJGAXWWBKJAN-UHFFFAOYSA-N 463.584 5.338 0 40 JKAB CCc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)cc1 2647185 GEXWJAQBBXQLJA-SFHVURJKSA-N 477.033 6.329 0 40 JKAB Fc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)c(Cl)c2-c2ccc(Cl)c(Cl)c2)cc1 2733357 KHNJNEDJXJQUKU-UHFFFAOYSA-N 486.588 8.612 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)s4)nc4ccccc34)c2C(N)=O)C1 2740077 OCNMFZRDPATZGD-HNNXBMFYSA-N 475.639 6.199 0 40 JKAB CCCC[C@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12)C(=O)OCC 2964355 YETBETOJHISHPO-GOTSBHOMSA-N 488.613 5.224 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1N1CCN(c2ccccc2)CC1 3241454 LFEJDTACHLDQRC-UHFFFAOYSA-N 479.989 5.154 0 40 JKAB FC(F)Sc1ccc(-n2c(SCc3nc4ccccc4s3)nnc2-c2cccnc2)cc1 3274741 DTTAHATVFBRMFA-UHFFFAOYSA-N 483.594 6.546 0 40 JKAB CCS(=O)(=O)c1ccc2oc(=S)n(CN(CCc3ccccc3)Cc3ccccc3)c2c1 3279428 XRSVCQMJXMNURZ-UHFFFAOYSA-N 466.628 5.460 0 40 JKAB O=C(OCCOc1ccc(Br)cc1)c1cc(-c2ccccc2Cl)nc2ccccc12 3300801 DMUMWVAYVYYHLC-UHFFFAOYSA-N 482.761 6.554 0 40 JKAB COc1cccc([C@@H]2c3c(C)nn(-c4ccc(Cl)cc4)c3N=C3N(c4ccccc4)N=NN32)c1 3328400 MTCQAYMOFRLUMR-HSZRJFAPSA-N 469.936 6.038 0 40 JKAB CCOc1ccc(C(=O)[C@H](C)Sc2nc3scc(-c4cccs4)c3c(=O)n2C(C)C)cc1 3353602 BPGDWJFQCZXLKY-HNNXBMFYSA-N 484.668 6.530 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@H]2C)n(-c2ccccc2)n1 3354477 FAOVFNXIPVTVCH-XMSQKQJNSA-N 487.633 5.316 0 40 JKAB Cc1cccc(COc2ccccc2C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1 3440938 JHELWCVYMLLCGA-UHFFFAOYSA-N 459.420 5.268 0 40 JKAB Cc1ccc(COc2ccc([C@H]3Nc4ccccc4S(=O)(=O)N3Cc3ccccc3)cc2)cc1 3633457 YVRHBFYJXFYCPL-NDEPHWFRSA-N 470.594 5.889 0 40 JKAB CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@H](CC)C(=O)N32)cc1OCC 3636873 BFLYIYCHPJHDNP-ISKFKSNPSA-N 494.613 5.266 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1 3664767 ICFVYKMFZYUKOS-UHFFFAOYSA-N 467.059 7.792 0 40 JKAB Cc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5c[nH]c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1 3772293 UHHIPNYCDVXEKQ-PRLWALMFSA-N 473.601 5.108 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)Cc2cn[nH]c2C(C)(C)[C@@H]1CC3 4879068 SMQCZTCQVNAEAQ-DYIQPWFNSA-N 450.755 8.635 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1 8384167 ODBJCALSMGIAQW-SANMLTNESA-N 494.934 6.838 0 40 JKAB Clc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2n2ccnc2)cc1 8411905 TVGYTSZGWIOMFT-BJKOFHAPSA-N 467.787 7.050 0 40 JKAB CCOc1ccc([C@@H](CCc2ccccc2)NC(=O)c2ccc(OC)c(OC)c2)cc1OCC 8497554 XDBAGEKUKUYJDS-HSZRJFAPSA-N 463.574 5.605 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)c1nc2ccccc2c(=O)[nH]1 8620873 ZICSCPFZWIMMLX-UYTDBDHRSA-N 463.493 5.469 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1 8831820 ANBAORHAZSGXKB-UHFFFAOYSA-N 468.192 7.829 0 40 JKAB COc1ccc(C(=O)COc2ccc(-c3cc(OC)c4c(C)oc(C)c4c(=O)c3)cc2OC)cc1 8877558 YQHJEKKHNVOIHJ-UHFFFAOYSA-N 474.509 5.364 0 40 JKAB biogenic Cc1ccccc1-c1nc2cc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)ccc2o1 8899869 XPSUHKGVBXYZAU-DHZHZOJOSA-N 489.358 8.022 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)c1 9091362 KYEJAUJSWCZLBP-HNNXBMFYSA-N 457.983 5.028 0 40 JKAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@H](c1ccc(Br)cc1)N(Cc1cccnc1)C3=O 9123878 HRQXWLJADQPEDM-NRFANRHFSA-N 475.342 5.313 0 40 JKAB COc1ccc(/C=C/c2noc(C)c2NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1 9220084 HOZDURYZPLZNFO-BJMVGYQFSA-N 472.872 5.635 0 40 JKAB O=C(O)c1cccc(COc2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Cl)c1 9323617 MWRQVOZRHYJWAL-UDWIEESQSA-N 483.307 5.368 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3ccc(Cl)c(Cl)c3)c(=O)c3ccccc3n2C)cc1 9327888 WSAOMKROXXAPHF-UHFFFAOYSA-N 453.325 5.773 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12 9344166 UMRFZQLHJKYZSA-UHFFFAOYSA-N 464.496 6.672 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCc2ccccc2)c1 9355527 WDBRIUPDKZHUGN-WJOKGBTCSA-N 488.587 6.640 0 40 JKAB C[C@H](Sc1ncnc2scc(-c3ccccc3)c12)C(=O)Nc1ccc(N2CCOCC2)cc1 9509970 LMASQMXMCJPFHH-KRWDZBQOSA-N 476.627 5.314 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)c3nnc(-c4cccc(C)c4)o3)n2CCc2ccccc2)cc1 9588786 CEOCVRHEILZMBD-FQEVSTJZSA-N 497.624 6.408 0 40 JKAB Cc1ccc(C)c(OCc2nnc(S[C@H](C)c3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)o2)c1 9594038 LOQQKMJCFGPIFV-DZGCQCFKSA-N 482.631 5.542 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(c3c(C)[nH]c4ccccc34)c3cc(Br)ccc32)c(C)c1 9614478 UZZODFNJBVEHOA-SANMLTNESA-N 475.386 5.638 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)c2Cl)cc1 9642146 QLHFOVGDPPWECR-UHFFFAOYSA-N 474.996 5.439 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1cc(C(F)(F)F)ccc1Cl 9645553 KTILNFITQYCBOF-UHFFFAOYSA-N 458.918 5.745 0 40 JKAB Cc1ccc(Cl)c(NC(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)c1Cl 9664208 LLZKGCTWPRNWEL-UHFFFAOYSA-N 484.817 6.951 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@H]1[C@@H](c1ccccc1)N2 10004092 ZGXAJTSWRODLIW-WIOBKJBZSA-N 452.554 5.642 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 10111826 DGIXVZRFOISRNC-HXUWFJFHSA-N 499.076 6.019 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1 11614724 KHCCBPDHRVHPHU-RUZDIDTESA-N 462.590 5.167 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc(C(C)C)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 12193954 HWFOQFCNLHAWOX-RSXGOPAZSA-N 451.397 7.668 0 40 JKAB Brc1ccc(C2=Nc3ccc(Br)cc3C(c3cccs3)=NN2)cc1 12497574 SNBBMUKDYAWUNF-UHFFFAOYSA-N 461.182 5.707 0 40 JKAB CCn1c2ccccc2c2cc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=N)NC3=O)ccc21 12524341 ZIVORFPEIOANLW-IWIPYMOSSA-N 463.566 5.806 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)c1 12562750 ARNLOSLMPACFNA-LFVJCYFKSA-N 486.996 5.689 0 40 JKAB COc1ccc(Br)cc1C=C(c1nc2ccccc2s1)c1nc2ccccc2s1 12600481 LEJOLVPHWKXTHS-UHFFFAOYSA-N 479.424 7.266 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)c3ccc(NC(=O)C(C)C)cc3)nnc2-c2ccncc2)cc1 12609627 HRTXEKKWCAZODJ-LJQANCHMSA-N 485.613 5.596 0 40 JKAB Cc1ccccc1N(C(=O)c1ccc2c(c1)OCCO2)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 12638052 FPSDRPKBQTUDRU-MHZLTWQESA-N 488.559 5.352 0 40 JKAB F[C@@H](C(F)(F)F)C(F)(F)Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 12643499 MEPMMHZQMRYQCX-QFIPXVFZSA-N 462.393 7.283 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1 12650860 RWMGYYXAGABMEV-UHFFFAOYSA-N 477.005 5.961 0 40 JKAB O=C(O)C/C(=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2s1 12658513 WAKBEYPUEFRPAX-XMHGGMMESA-N 477.545 6.911 0 40 JKAB COc1ccc([C@]2(CCNC[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@@H]43)CCOC(C)(C)C2)cc1 12660752 UFWINNDKPCZSNS-QNSDVPSUSA-N 495.704 5.960 0 40 JKAB biogenic CCN(CC)c1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3F)C3CC3)n2CC)cc1 12738662 WITFPQJJGQULDB-UHFFFAOYSA-N 481.641 5.234 0 40 JKAB O=C(COc1ccc(C2SCCS2)cc1)N(Cc1ccc2c(c1)OCO2)C1CCCC1 12895025 LDAHFJIWAGTYNX-UHFFFAOYSA-N 457.617 5.244 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13064598 TYEOIYSNYMWRDA-MHZLTWQESA-N 484.648 5.443 0 40 JKAB COC(=O)c1ccc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 13068481 POCSPIYGUZBDBP-UHFFFAOYSA-N 490.943 5.268 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)c1sc(C)nc1C 13084453 UQXRDNQYCPGCIT-HXUWFJFHSA-N 455.649 5.510 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccccc1 13108935 BZMCKSYWMOQTAE-KRWDZBQOSA-N 478.470 6.709 0 40 JKAB O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@@H](c1ccc(Cl)cc1)N2)c1ccco1 13127345 IYQCXUQBJZSNKQ-ZWKOTPCHSA-N 454.317 5.577 0 40 JKAB COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1 13148930 WDFVZKAABKQSKW-UHFFFAOYSA-N 471.582 5.878 0 40 JKAB COc1ccc([C@H](C(=O)NCc2ccccc2)N(CCc2ccccc2)C(=O)Cc2cccs2)cc1 13496572 LTTDNSXQFCUGIF-GDLZYMKVSA-N 498.648 5.428 0 40 JKAB CC(=O)c1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(C)cc1 13498310 JNQHEGYWRZSJLQ-MHZLTWQESA-N 474.626 5.635 0 40 JKAB COc1cc(OC)cc(-c2cc3nc4c(c(N5CCC(Cc6ccccc6)CC5)n3n2)CCCC4)c1 13562836 GGLLGVMJMOWXMY-UHFFFAOYSA-N 482.628 5.751 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 13623751 QQYPNDKPJDVUBU-UYAOXDASSA-N 484.482 5.250 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccc(Oc2ccccc2)cc1 13752117 SVVFVTHXISLSAU-UHFFFAOYSA-N 483.553 5.505 0 40 JKAB CC1CCC(N(C)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)CC1 14017131 DABOYPXMGYSAQP-UHFFFAOYSA-N 470.038 5.227 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)cc1 14153922 MYEXILRRJCWKEW-UHFFFAOYSA-N 494.997 5.160 0 40 JKAB CC[C@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(C)cc(C)cc1C 14414738 YWFODXARBCUZAE-KRWDZBQOSA-N 471.450 5.024 0 40 JKAB CC[C@@H](Sc1nc2ccccc2s1)C(=O)OCC(=O)c1ccc(Br)cc1 14944878 GTLBIWGUECZODP-MRXNPFEDSA-N 450.379 5.356 0 40 JKAB Cc1cc2oc(=O)cc(COC(=O)c3ccccc3C(=O)N(C)c3ccccc3)c2cc1C(C)C 15125193 LZLGSNYQDDVSIH-UHFFFAOYSA-N 469.537 5.858 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(Br)cc1 15226968 DWUDLYDWIZGSIW-SXGWCWSVSA-N 468.756 5.356 0 40 JKAB COc1ccc(C)cc1[C@@H](C)NCc1nc(O)c2cc(Br)cc(Br)c2n1 16047185 UPSIVOPUPRMHRL-LLVKDONJSA-N 481.188 5.028 0 40 JKAB Cc1ccc(-c2nnc(-c3ccc(C(=O)O[C@H](C)c4nnc(-c5ccccc5)o4)cc3)o2)cc1 16288229 WVCTWYGMUOJUQG-QGZVFWFLSA-N 452.470 5.680 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(OC(=O)Cc2ccccc2)c(-c2nc3ccccc3o2)c1 16478635 CUKUBHIIPFAMCS-UHFFFAOYSA-N 462.505 5.824 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@]23CC[C@@](C)(c4nc5ccccc5nc42)C3(C)C)sc2c1CCCC2 16739527 FCICFHPJLBJUAP-WUFINQPMSA-N 489.641 5.715 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2-c2ccccc2)cc1 16789358 WVBHUVSCHZMFDK-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3cccc(Cl)c3)c2-c2nc3ccccc3s2)C1 16890385 OXLRGGHEYKGSKA-UHFFFAOYSA-N 468.003 5.835 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2cc(C)cc(C)c2)cc1 19947553 JZSSTLAQODXCKG-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3cccc(Cl)c3Cl)c2)cc1 20108440 FHNNRNYRJJBSNJ-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CCOc1cc(C(=O)Nc2nc(SCc3ccc(F)cc3)ns2)cc(OCC)c1OCC 20175665 XLYYPIIIOBHHRT-UHFFFAOYSA-N 477.583 5.418 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc2nn(-c3ccccc3)nc2c1 20609885 FEYPIRXERHYYBD-SDNWHVSQSA-N 475.335 6.639 0 40 JKAB CC(C)c1ccc([C@@H]2CC(=O)c3cn4nc(SCC(=O)c5ccccc5)nc4nc3C2)cc1 20671745 SIWCNDTYXWGIDQ-FQEVSTJZSA-N 456.571 5.135 0 40 JKAB CC[C@H](C)N(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255448 ZQKSNORSAKNZKW-FQEVSTJZSA-N 490.003 6.718 0 40 JKAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22431851 WHBDANQNJFDZQK-LJQANCHMSA-N 487.021 5.038 0 40 JKAB Cc1nn(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccn(Cc4ccccc4)n3)c12 22563591 XACRKLMHSQREMP-UHFFFAOYSA-N 456.937 5.094 0 40 JKAB Cc1nc(-c2ccc(CCNC(=O)CCc3ncc(-c4ccc(Cl)cc4Cl)o3)s2)cs1 23075014 PODCWJCFALMWHB-UHFFFAOYSA-N 492.453 6.433 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)N1CCCCC1 26116122 IVEQLXVQIVGGBJ-UHFFFAOYSA-N 492.972 5.508 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1N[C@@H](NC(=O)c1ccco1)C(=O)c1cccs1 27016362 RLTLLWOMFBPVHV-OAQYLSRUSA-N 480.567 5.297 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1nc(-c2ccc(-c3ccc(C(=O)O)cc3)s2)cs1 27913750 HBAABQNWBFNZHL-UHFFFAOYSA-N 454.960 6.071 0 40 JKAB CCN(CC)C(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 28294060 BUFIDOACUIFNQA-LLVKDONJSA-N 466.649 5.028 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)sc2C)cc1 29168958 KELSMKUDGUKNBT-UHFFFAOYSA-N 493.610 5.205 0 40 JKAB Cc1ccc(-c2csc(NC(=O)COC(=O)c3ccccc3NC(=O)c3ccccc3)n2)cc1 32125008 VKFYQPMTVUHRGX-UHFFFAOYSA-N 471.538 5.166 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nccn1-c1cccc(C(=O)NCc2ccco2)c1 33265060 YNLNJTSPDRDABF-UHFFFAOYSA-N 480.977 5.088 0 40 JKAB Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 33518277 USGOYMUUDAWJRF-UHFFFAOYSA-N 455.366 7.021 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1 33692292 STCPYTVWVKIVMQ-JOCHJYFZSA-N 465.962 5.558 0 40 JKAB COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C3c4ccccc4C(c4ccccc43)[C@H]12 45070476 HYIZFZJBTACCLR-DZSUPHOTSA-N 468.207 6.171 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)c1ccc(-c2ccccc2)cc1 59497923 KGRPYEOLAWDUOX-UHFFFAOYSA-N 480.614 7.191 0 40 JKAB C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 66102114 YJXVFRWCHMYWTD-FQEVQUCMSA-N 481.721 5.710 0 40 JKAB biogenic COc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(C)C)nc2ccsc2c1=O 67216385 IQPNLCVSUZHUAR-UHFFFAOYSA-N 465.600 5.310 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 67216502 OKYKEHBUKMJZHB-UHFFFAOYSA-N 471.991 5.148 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(F)cc1Cl 67292435 SMLYHIXEJDNGRS-IAIVQWBNSA-N 479.733 5.129 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3cccc(C(C)C)c3)nc3ccsc3c2=O)cc1 67689875 JMYCEXQJYMXSRS-UHFFFAOYSA-N 479.627 5.369 0 40 JKAB CC1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@]2(c3ccccc3)C(=O)[C@@H](C)CN12 73273382 FAKMIAZIJZGHPT-YUYWZBKDSA-N 467.612 7.459 0 40 JKAB CCCCO[P@@](/C=C1\N(C)c2ccccc2C1(C)C)(=Nc1cccc(C)c1C)c1ccccc1 89954811 UDNLUMKGSDBDTC-JOUJITQXSA-N 472.613 8.462 0 40 JKAB COc1ccccc1C(=O)N1C(=S)N(c2cccc(C)c2)[C@@]2(C)C[C@H]1c1cccc(OC)c1O2 100034281 JLZBCKNIPLCSML-KDYSTLNUSA-N 474.582 5.500 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(O)=C2[C@H]1c1ccco1 100429630 AJRWJLMJPJKPNL-UZTOHYMASA-N 450.494 6.737 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)ccc12 100767796 GXAPLJMILMGIRC-KDURUIRLSA-N 471.594 5.681 0 40 JKAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(SCC(=O)N2c3ccccc3CCc3ccccc32)cc1 113627724 PMVRHVGIHSPCKK-DQEYMECFSA-N 494.616 5.698 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccc(OC)cc1 113962902 XRABMYHIWNFGDC-VWLOTQADSA-N 480.630 5.159 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)OC(C)=O)[C@@]4(C)CC(=O)[C@@]32Br)C1 118923642 LLIVSJLEUZJHPB-ZLEMFYHWSA-N 497.470 5.225 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118930428 KJRLFFDMSLSIGS-OHYPQOKYSA-N 488.756 9.029 0 40 JKAB CC[C@H](NC(=O)[C@@H](CC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(OC)c(C)c1 222832530 DBOJQGJRXIFZPU-RBUKOAKNSA-N 487.449 5.123 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1C 222942028 AEJYRKKVHJDXMF-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 223030416 XIYJJMCOJPUNIL-IRXDYDNUSA-N 467.462 5.559 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)s2)cc1 223102630 RMGQLHAJTMLRNW-UHFFFAOYSA-N 452.004 6.712 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 223287443 CUKDIFJDWKHLIK-LJQANCHMSA-N 491.843 5.573 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 223402184 HVZKHRJLBBDKDG-QFIPXVFZSA-N 473.057 5.738 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)cc1 223828847 FZXMHXXZOIAYOM-RPBOFIJWSA-N 456.571 5.154 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 223835233 KILIFJJIJWSPHB-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 223898492 NDJPWXJYEXYKAT-NRFANRHFSA-N 469.840 5.913 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223905137 LGZKWPYMSWPXLG-KRWDZBQOSA-N 463.449 5.777 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223964332 ISRKZNADNBCEKV-LBPRGKRZSA-N 462.204 5.396 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(C)=O)cc1 223965877 JSTQGGDHKVLVJJ-IZZNHLLZSA-N 483.597 5.016 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1c1ccc2c(c1)OCO2 224006305 WYDKRLNLDXJNMG-DNQXCXABSA-N 474.973 5.432 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224020790 SFHQCNJTZUCUSH-VWLOTQADSA-N 468.638 5.095 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccccc3)o2)N1c1ccc2c(c1)OCO2 224027669 IFVHQBXYTCMBIY-BJKOFHAPSA-N 473.579 5.732 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 224033669 FYVLVSANMKMTPB-QHCPKHFHSA-N 461.071 5.339 0 40 JKAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc2c(c1)oc1ccccc12 224118638 FEEZPFVQSIOCPK-UHFFFAOYSA-N 456.523 5.667 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224180842 DVFDFPJXGXDQJA-NDEPHWFRSA-N 486.656 5.709 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 224200242 YTPIGVAXTRNGCZ-DEOSSOPVSA-N 473.082 5.748 0 40 JKAB COc1ccc(NC(=O)c2ccc(OC)c(COc3ccc(-c4ccccc4)cc3)c2)cc1Cl 224219414 PUZZEFZTAFOGEZ-UHFFFAOYSA-N 473.956 6.856 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)c1 224249965 PFIFMJWAUVIOOQ-JWQCQUIFSA-N 460.002 6.789 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224276630 DWERSPBOGSEQIF-NDEPHWFRSA-N 486.656 5.545 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 224308842 SDJQWTNWUVLCNP-VWLOTQADSA-N 497.466 6.091 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccccc1Cl 224477541 NCPAOAZCUGREOK-UHFFFAOYSA-N 460.755 6.333 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1cc(C)cc(C)c1 224532830 CVBJROGFTBDEED-UHFFFAOYSA-N 478.803 7.494 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Cl 224566449 HVJQAJUFGVKMTH-QFIPXVFZSA-N 493.431 5.247 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1Cc1ccccc1 224600731 ACOHBFQBRVNEGZ-CLJLJLNGSA-N 454.599 5.431 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)c(OC)c1 224797596 HJPMRTHYTQQJLC-SXOMAYOGSA-N 499.640 5.138 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224925897 SQYOWTVWVFCRMY-IBGZPJMESA-N 489.487 6.355 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 225159125 PWGHZOSUEAJFBH-QHCPKHFHSA-N 477.432 5.629 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)c(Cl)c1 225175276 OMIHTWHDJIIBKZ-MRXNPFEDSA-N 465.396 5.541 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 225268033 DYCDYXYWNYPYDB-QZTJIDSGSA-N 465.421 5.321 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 225391059 QGBQNYHINAWCGQ-JOCHJYFZSA-N 463.043 5.164 0 40 JKAB CCOc1ccccc1CCCNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225397498 FGHVDAVDTYVQKU-UHFFFAOYSA-N 474.670 6.533 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 225459846 PEYOYSIBLJPVBO-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 225536922 AZCMWKVPPFSMBL-HNNXBMFYSA-N 471.425 5.308 0 40 JKAB Cc1ccc(Cn2c(SCc3nc(-c4ccccc4C)no3)nc3ccccc3c2=O)cc1 225537873 IQKGNHABSBLXKP-UHFFFAOYSA-N 454.555 5.404 0 40 JKAB C[C@@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCCC3)cc2)C1 225556335 YDNORQLKTUMSMS-HXUWFJFHSA-N 489.487 6.945 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 225610786 QVZIYMKUKPFHPI-WZONZLPQSA-N 495.516 6.588 0 40 JKAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC 225763352 VLTJIGITPGAMII-VWLOTQADSA-N 479.602 5.006 0 40 JKAB Fc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3Cc4ccccc4C3)n2)cc1 225948801 KIMIFHNBDWZBKX-UHFFFAOYSA-N 476.625 5.003 0 40 JKAB Cc1nc2ccc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(Cl)c5)n4)C3)cc2nc1C 257257679 KQRREERFJYODTG-NRFANRHFSA-N 456.977 5.982 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@@H](c2nccnc2Oc2ccccc2F)C1 257301297 RXVFVSDKECKBOK-LJQANCHMSA-N 471.492 5.010 0 40 JKAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1 408527605 FABXKCVEYBXGDY-HNNXBMFYSA-N 479.385 5.050 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4c(Cl)cccc4Cl)C3=O)cc2)cc1 408531154 MJLHJHUHZFDZOI-XKZIYDEJSA-N 486.445 7.690 0 40 JKAB COc1cc(C(=O)Nc2cccc(Cl)c2)cc(Br)c1OCc1ccc(C)cc1 408553696 PDSLBJMDCSGQDR-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCC(=O)Nc1ccccc1 408555583 GKKHJPLIOPWGJH-UHFFFAOYSA-N 489.797 6.131 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3cc(Cl)ccc3C)c(Br)c2)cc1 408556155 IVBPVWWKBMAIOQ-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB O=C1CS[C@@H](c2ccc(OCc3ccccc3Cl)c(Cl)c2)N1c1ccc(Cl)cc1 408560337 YUOQHULOKSXZOO-QFIPXVFZSA-N 464.801 7.004 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSCc2ccccc2Cl)cc1OC 408568916 VEWWLJSTPZTKEN-UHFFFAOYSA-N 499.032 5.202 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(C)C)cc3)c(Cl)c2)cc1 408582635 DWVIWPUNSGRIPB-UHFFFAOYSA-N 472.994 5.590 0 40 JKAB CCOC(=O)c1c(NC(=O)Cn2cc(C=O)c3ccccc32)sc2c1CC[C@@H](C(C)(C)C)C2 408600099 UKZLMEAMCYACDK-QGZVFWFLSA-N 466.603 5.482 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C1=O)Nc1cccc(Cl)c1 408601412 JRFYPLDHLGKWGU-VXLYETTFSA-N 474.872 5.553 0 40 JKAB Cc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408627447 ZTANLTNCUKKQSO-UHFFFAOYSA-N 468.541 5.657 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1cccc3ccccc13)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408651614 GYUBZGUHBSRHIJ-QULSYZCUSA-N 470.355 5.937 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(NC(=O)c5ccccc5)c4)c3)C(=O)[C@H]2C1 408683503 MZFUEEBXGMCBPL-DQEYMECFSA-N 479.536 5.037 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)C(=O)[C@H]2C1 408687634 UZOHBGOBBXIRHU-SJORKVTESA-N 462.855 5.457 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2cccc(Cl)c2)cc1 408697376 GUKWXCGOGYNGQS-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB CCOC(=O)C(=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1)C(=O)OCC 408725634 LNBJZAVCSXTFJZ-UHFFFAOYSA-N 467.345 5.481 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCc3ccccc3Cl)cc2)cc1 408733434 JFCUOZPSPSOJDD-MHZLTWQESA-N 470.956 6.699 0 40 JKAB Cc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1 408839138 NRLJREOKSWSMBF-UDWIEESQSA-N 452.293 5.866 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C2CCCCC2)cc1 408908869 SSEXHEGBFLBEST-UHFFFAOYSA-N 489.852 5.917 0 40 JKAB O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1sc2cc(Cl)ccc2c1Cl 408971507 HDHYAQKOERUMHN-UHFFFAOYSA-N 459.354 6.078 0 40 JKAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl 409052113 GLVXPQADIRHSFY-UHFFFAOYSA-N 497.831 5.154 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409062627 XYNWWPQAJDFORJ-UUYOSTAYSA-N 486.376 6.822 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)C1=O 409107334 RYIFXDDCGWKENA-NNLQFVHNSA-N 496.368 5.179 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(Cl)cc2)c(C(=O)NCc2ccccc2)c1C 409116161 KZPPDPASEIBHHG-UHFFFAOYSA-N 456.951 5.069 0 40 JKAB CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C1=O 409118980 QUYDUGHIPLLBPK-LICLKQGHSA-N 483.302 5.066 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1CCc1ccccc1 409200941 KOCFVNKYFAHTDF-XQNSMLJCSA-N 494.410 6.307 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)c(OCC)c2)C1=O 409212390 QYVIWKJEUOILFT-HMAPJEAMSA-N 487.549 5.183 0 40 JKAB O=C1Oc2ccc3ccccc3c2C2=C[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]12 409336168 SREDWXRFEGOQLV-NKKHJSFDSA-N 471.512 5.362 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc(Br)c1OC 409357334 IMOQFZGXXTWVEC-RQZCQDPDSA-N 496.766 5.039 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCCc4ccccc4)CCC(=O)O)ccc3O2)cc1 585267502 OQBSXOZAKKHNLG-YTTGMZPUSA-N 499.651 6.296 0 40 JKAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCc3ccccc3Cl)ccc21 643579375 VEYZPHDZPIQHTK-UHFFFAOYSA-N 484.084 5.840 0 40 JKAB CCN1CCCCCN(C(=O)Cc2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582627 BLZWRGLYYYATDJ-RSXGOPAZSA-N 483.052 5.747 0 40 JKAB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 648833 DGKCYXDFVOAQOL-UHFFFAOYSA-N 457.603 5.676 0 40 JKAB COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)c(OC)c1 674021 NHSFYFFXMAKHMO-WFASDCNBSA-N 486.903 5.528 0 40 JKAB C[C@@]12C(=O)N(c3cccc(OC(=O)c4ccco4)c3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 992697 LUHCXMNVFQYNMF-YANQQZHQSA-N 475.500 5.286 0 40 JKAB aggregator Cc1ccc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 1103055 ZOKYPLWAPBPECU-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 1331633 SXZONXSXCDVLCZ-NDEPHWFRSA-N 468.622 5.686 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nc(C(C)C)nc3sc4c(c23)CC[C@H](C)C4)cc1 1375697 DEWGMVTUNBVLLT-AWEZNQCLSA-N 453.633 5.873 0 40 JKAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 1382323 BMWYELAAXDTYRJ-UHFFFAOYSA-N 477.291 6.309 0 40 JKAB CC(C)Oc1cc(NC(=O)CSCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl 1387576 IXESYQLFVYGDES-UHFFFAOYSA-N 495.350 6.110 0 40 JKAB CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1nn(-c2ccc(Cl)cc2)ccc1=O 1398849 MLIXMAXWGTZFMU-UHFFFAOYSA-N 491.926 5.475 0 40 JKAB CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1C[C@H](c1ccccc1)S[C@H]2c1ccccc1 1755750 YCAXOZNSFVNYDO-QPPBQGQZSA-N 479.667 7.029 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1Cc1ccc(C)cc1)C1(CCCCC1)Cc1ccccc1-2 1882313 IAPPYNWFILLDQS-UHFFFAOYSA-N 486.725 7.697 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 2031244 KPRZTSRZRLUPMQ-UHFFFAOYSA-N 491.638 5.760 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=O)C(Oc4ccccc4)Oc4ccccc4)c3)nc2c1 2063375 XSEFHBZYPKOYBA-UHFFFAOYSA-N 464.521 6.534 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 2210239 OGNDKXDGTSSPBH-UHFFFAOYSA-N 494.613 5.721 0 40 JKAB COc1cc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 2225949 DDKZBAZLWRONLE-HSZRJFAPSA-N 461.901 5.214 0 40 JKAB CC(C)(C)c1ccc([C@@H]2C=C(Nc3cccc(Cl)c3)C(=O)N2c2cccc(Cl)c2)cc1 2336191 WFTTWZDHABJESQ-DEOSSOPVSA-N 451.397 7.375 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1C[C@@H]1CCCO1 2408469 WEENWXAMYWFAAR-DJJJIMSYSA-N 464.732 5.477 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)sc1C 2409007 QBJGCWRDARBKHJ-NRFANRHFSA-N 464.974 6.393 0 40 JKAB CCOc1ccc(-n2c(N)c(C(=O)N[C@@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 2410760 CESHDYKJUHBSOF-IBGZPJMESA-N 479.584 5.306 0 40 JKAB COc1ccc([C@H]2NC(=S)N(c3ccccc3)C(c3ccccc3)=C2C(=O)Nc2ccccc2)cc1 2616113 XVCOTKSUQRINAW-HHHXNRCGSA-N 491.616 6.181 0 40 JKAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCCOc4cc(C)ccc4C)nnc23)cc1 2636974 DAYHATQGRORDCB-UHFFFAOYSA-N 470.598 5.189 0 40 JKAB O=C(/C=C/c1ccc(Br)o1)Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 2659969 GAYUIJOCPALYFA-WYMLVPIESA-N 487.309 5.648 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccc(C(C)(C)C)cc1 2680139 MCONJWGDCWQCOR-UHFFFAOYSA-N 483.633 7.809 0 40 JKAB Cc1ccccc1-c1sc(=S)n2c3ccccc3c(=O)n(Cc3c(F)cccc3Cl)c12 2693522 RBPZIASABGACKY-UHFFFAOYSA-N 466.990 6.861 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3011164 NZMRGRKTRWFZPA-BFUOFWGJSA-N 494.857 5.186 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)CCC5)cc3N2)cc1OC 3012059 CPQCLIJFAYCFKZ-PGRDOPGGSA-N 486.494 5.302 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)cc4)c3N2)cc1OC 3012574 IMRBYQOCPFRLFD-FXAWDEMLSA-N 460.456 5.121 0 40 JKAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)OCc1ccc(Cl)cc1Cl 3262963 FBMUJXWWSPPQGU-KPKJPENVSA-N 488.392 5.501 0 40 JKAB Cc1ccc(C(=O)N(CCc2ccccc2)c2nc(-c3ccc(Br)cc3)cs2)s1 3326377 VSZZHERPYGRZOI-UHFFFAOYSA-N 483.456 6.832 0 40 JKAB Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c2c1C 3429064 KOUVLPQVIZSRAR-UHFFFAOYSA-N 491.972 6.966 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)ccc1OCCC(C)C 3643688 XTJLMUGDUVSMDQ-QFIPXVFZSA-N 491.569 5.136 0 40 JKAB CCCCCOc1ccc(C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)cc1 3655442 YMZNXZUDXFEPFK-UHFFFAOYSA-N 461.945 7.139 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 3656058 OGKIXZRDBHAFQR-XMMPIXPASA-N 475.928 5.605 0 40 JKAB CCN1/C(=C\C=C\C2=C/C(=C/c3sc4ccccc4[n+]3CC)C[C@@H](C)C2)Sc2ccccc21 4720625 ITFYGTSQODOIQX-NRFANRHFSA-N 471.715 7.978 0 40 JKAB CCN(CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1C 6078314 VSQRLQCSWHFHME-UHFFFAOYSA-N 464.679 5.303 0 40 JKAB Cc1cc(C)c2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)sc2c1 6146599 AGPUBUSKRDSPCH-UHFFFAOYSA-N 455.536 5.105 0 40 JKAB Fc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1c1ccccc1Br 8386313 ZPWXGPPBVYCUGU-NRFANRHFSA-N 474.171 6.706 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1 8437980 WLOYVCWODDRREI-LMTOTAIGSA-N 471.607 5.883 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1ccc(F)cc1F 8442778 JGKRQZJIUQWYKF-UHFFFAOYSA-N 451.420 5.270 0 40 JKAB Oc1ccccc1/C=C/C1=NN(c2nc(-c3ccc(Cl)cc3)cs2)[C@@](O)(C(F)(F)F)C1 8754017 GIAYOLWXTKXHLU-OSICKASQSA-N 465.884 5.700 0 40 JKAB COc1ccc(OCc2n(CC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c3ccccc3[n+]2C)cc1 8763979 YBINXMKLOILQMU-UVWWXKGLSA-N 465.614 5.057 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccccc2)oc2ccccc12)c1cc(=O)c2cc(Cl)ccc2o1 8869616 MHSFECXOYAHMGH-UHFFFAOYSA-N 458.857 5.697 0 40 JKAB Cc1ccc(OCCCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 8871263 STRSULVWLXIRJU-OAQYLSRUSA-N 474.004 6.378 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1Br 8900796 SAPYGLAICZKZLZ-UHFFFAOYSA-N 475.364 5.423 0 40 JKAB CC1(C)[C@@H](N(O)C(=O)NC2CCCCC2)N(C2CCCCC2)C(=O)N1CCC1=CCCCC1 8926380 XCXUQEKTLOKEAI-HSZRJFAPSA-N 460.663 5.785 0 40 JKAB CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C 9033987 ZMZSWQGXOQDHQU-RSWSFMATSA-N 469.710 6.188 0 40 JKAB biogenic Cc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccc2Cl)c(C)c1 9045822 HTALDZFWPWHZSR-HSZRJFAPSA-N 478.017 5.488 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1ccc(Br)cc1 9225686 QAWXPMQORTYXBC-HSZRJFAPSA-N 483.362 5.068 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1 9237020 IYRBUSGXLBRVHN-ZEQRLZLVSA-N 485.613 5.358 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)cc1 9307844 BBWINQNXRFVDMN-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3Br)n2Cc2ccco2)c1 9308059 GHMQAYDTUJUMIL-UHFFFAOYSA-N 499.390 5.088 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 9345040 MQVHZPVHOABDDA-UHFFFAOYSA-N 460.533 6.842 0 40 JKAB CCCCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3cccs3)c3ccccc23)cc1 9394646 RXCRQUNTIJOCNC-UHFFFAOYSA-N 491.682 6.206 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12)c1ccccc1Br 9413846 RDAMTXNOWYGQPM-UHFFFAOYSA-N 453.267 5.839 0 40 JKAB CCC(=O)N1N=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1cc2ccc(OC)cc2nc1Cl 9427983 PYSVJRRUKLJXGO-HXUWFJFHSA-N 453.926 5.002 0 40 JKAB CCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cc(Cl)ccc3Cl)c2c1 9445956 LFLHJAJZUIOLLI-UHFFFAOYSA-N 455.772 7.677 0 40 JKAB CCCC(CCC)C(=O)Nc1ccc2c(c1)N(C(=O)CN1CCCCC1)c1ccccc1CC2 9455684 SVUVHSPHWBDHGN-UHFFFAOYSA-N 461.650 6.091 0 40 JKAB Cc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccccc2Br)cc1 9463040 UWBNAEVUQDNIKY-UHFFFAOYSA-N 461.359 5.754 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1 9499877 FRWYBPDVOVHRLI-UHFFFAOYSA-N 483.391 5.388 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 9635620 FUGLAAXTJKBNIZ-UHFFFAOYSA-N 472.010 5.389 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)nnc1-c1ccoc1C 9727319 SOQFOFVTCOERHI-UHFFFAOYSA-N 454.552 5.029 0 40 JKAB CC(=O)c1ccc(N2CCN(c3nc4c(-c5cccc(C)c5)nnn4c4ccc(Cl)cc34)CC2)cc1 9858928 JIMXTVKUHFGNFE-UHFFFAOYSA-N 497.002 5.436 0 40 JKAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 9876056 HHLAAQMWOSYFBS-UHFFFAOYSA-N 497.668 5.184 0 40 JKAB CCOc1ccc(NC(=O)CNc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)cc1 9908088 QOYQDNRAONCCQD-UHFFFAOYSA-N 491.502 5.086 0 40 JKAB Cc1cc(C)cc(Nc2nc(Nc3cc(C)cc(C)c3)nc(N[C@H](C)C(=O)NCc3ccccc3)n2)c1 9933799 OOZYNDAZJSSICB-JOCHJYFZSA-N 495.631 5.709 0 40 JKAB C[C@H](C(=O)c1ccc(Cl)cc1)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 10058846 XTIJWSQFVXZPRZ-OYLFLEFRSA-N 484.777 5.356 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12483411 QTPBMRQXLWJIPU-HHHXNRCGSA-N 489.641 5.472 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 12849608 YDVNMNSWBQCLNS-PHIMTYICSA-N 487.345 5.642 0 40 JKAB Cc1noc(CSc2ccccc2C(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)n1 12982108 GUEBBYIRVTYZJY-UHFFFAOYSA-N 474.567 6.325 0 40 JKAB O=C(NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)c1ccc(NC(=O)c2cccs2)cc1 13000897 FEQNUGGHOAZFQE-OAQYLSRUSA-N 471.607 6.105 0 40 JKAB COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2NC2CCCCC2)cc(OC)c1OC 13039664 VFNZDTCETCAQAN-UHFFFAOYSA-N 452.473 5.728 0 40 JKAB CN(Cc1ccc(Cl)cc1)Cn1nc(-c2ccc(F)cc2)n(Cc2ccccc2)c1=S 13073417 GDYQLFMJBTVANK-UHFFFAOYSA-N 452.986 6.011 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1 13129902 SWPJISYDERRBCQ-JOCHJYFZSA-N 499.702 5.748 0 40 JKAB O=C(CN1CCc2ccccc2C1)Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCC2 13511863 GDKDGJSENXUKSJ-UHFFFAOYSA-N 450.991 5.118 0 40 JKAB CCN(c1ccc(C(=O)NCCCc2ccc(C)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 13613370 XZVNBYJJLUHCJR-UHFFFAOYSA-N 482.671 5.295 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc2Cl)c1C 13669790 YPQOFCGRKWHTCF-IBGZPJMESA-N 499.076 6.546 0 40 JKAB CC[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716161 ZAZOPGYCRFONHO-XMMPIXPASA-N 452.576 5.279 0 40 JKAB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 13770682 RWOJXXMELXBCQV-PVHODMMVSA-N 486.568 5.234 0 40 JKAB O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(NC(=S)Nc2ccccc2Cl)cc1 13937367 UDCAIRFJVCWNBU-UHFFFAOYSA-N 486.833 6.257 0 40 JKAB O=c1/c(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)sc2nc3ccccc3n12 13943020 JMXNXJUGJZBIEW-UFFVCSGVSA-N 487.795 5.996 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 13946236 CDZJHRSDZIPIPL-SECBINFHSA-N 485.692 5.319 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)n2)c(C)c1 13988186 PYHCFFLCHDISOS-UHFFFAOYSA-N 494.473 5.365 0 40 JKAB CC[C@H](NC(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S)c1ccc(Br)cc1 14069944 WUVIEMVOVUIYOI-SFHVURJKSA-N 475.412 5.036 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCc1ccc(C(C)(C)C)cc1 14358332 FISSYLUYPBTJSL-BUHFOSPRSA-N 457.401 6.601 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1 14816742 FHQDLOPFNKCIEJ-UHFFFAOYSA-N 488.547 5.258 0 40 JKAB COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1C(F)(F)F 15911128 LJUVCPUBHMKFDQ-UHFFFAOYSA-N 474.464 5.202 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 15956391 YVIZJMFPEQMUCW-QWXGXRTQSA-N 475.541 5.371 0 40 JKAB biogenic CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 16000615 TULIMXVXOGKQSU-UHFFFAOYSA-N 493.810 5.176 0 40 JKAB O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(-c4ccc(F)cc4)n3-c3ccccc3)o2)cc1 16046432 RHFRRHHLTKFEGA-UHFFFAOYSA-N 474.477 5.324 0 40 JKAB Cn1ccnc1[C@@H](NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc(Cl)cc1 16262296 HYBMRHBICKXJPH-FQEVSTJZSA-N 459.855 5.872 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 16479567 LKNZVSFIPFRDFE-UHFFFAOYSA-N 482.911 5.188 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c2ccccc2n1)N1c2ccccc2Sc2ccccc21 16492517 FAHHGVSAIFBSMX-UHFFFAOYSA-N 477.614 7.218 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]12 16637489 JFAMZNBWGYJSIO-TVNKHIRZSA-N 475.588 6.101 0 40 JKAB O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 16740456 MLDYSQNZEDLMBQ-UHFFFAOYSA-N 484.603 5.844 0 40 JKAB CCOC(=O)[C@@H](CC)Sc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1 16757785 IBXMWAPKZZRVCD-HXUWFJFHSA-N 451.979 6.175 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2-c2ccc(Cl)cc2)cc1 16789059 BIQXFBMYVUACSI-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB COc1ccc(-c2csc(N3N=C4CC[C@H](c5ccccc5)C[C@@H]4[C@@]3(O)C(F)(F)F)n2)cc1 16957520 PMPAMSURRMCKHB-WCAVRKLYSA-N 473.520 5.830 0 40 JKAB O=C(CSc1cn(CC(=O)N2CCCCC2)c2ccccc12)Nc1ccc(OC(F)(F)F)cc1 17200890 HIMBSTOWJVQNTC-UHFFFAOYSA-N 491.535 5.283 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)C1 17244739 RGCUDAPHTIPHTC-IYBDPMFKSA-N 490.050 5.382 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 17838263 XQOMMHZCPXMMNP-ZLNRFVROSA-N 499.350 5.062 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C(C)C)cc2)c1 20459346 CMRYTNDNFVPILJ-LJQANCHMSA-N 452.576 5.325 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 20462298 WYVLITHPQAOOSC-LRSLUSHPSA-N 495.387 5.453 0 40 JKAB Cc1ccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccc(F)c(F)c2)c(Cl)c1 20617507 GRWQXNSFIJKDHB-KRUMMXJUSA-N 469.875 5.353 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)cc1 20766492 XVHPSVZIMVUUIH-UHFFFAOYSA-N 470.978 5.133 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(F)c4)cc3s2)c(C)c1 20895051 YVLJCYQUGDKFJV-UHFFFAOYSA-N 465.575 6.035 0 40 JKAB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 21123681 WPBIJVSXSQDFGQ-UHFFFAOYSA-N 456.314 5.672 0 40 JKAB COc1cc(CNC2CCCCCCC2)cc(Br)c1OCc1ccc(F)cc1 22076317 WSOGFVDGYBMLAQ-UHFFFAOYSA-N 450.392 6.378 0 40 JKAB CCCn1nnnc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 22111847 AWIYDZWAIOQFHF-UHFFFAOYSA-N 470.788 5.633 0 40 JKAB Cc1ccc(-c2noc(CN(C3CCCCC3)S(=O)(=O)c3ccc(C(C)C)cc3)n2)cc1 22256960 VDKXJTMMXQACAI-UHFFFAOYSA-N 453.608 5.692 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2)c1 22536925 OYBPWFKTQJGJSS-JOCHJYFZSA-N 480.630 5.286 0 40 JKAB Cc1ccc(-c2csc(NC(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)n2)cc1 24770244 YFGZEZQAZNCZIF-UHFFFAOYSA-N 463.632 5.595 0 40 JKAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccc(-c2nnc(-c3ccccc3C)o2)cc1 25258431 PDJYZIGYJHKPPL-UHFFFAOYSA-N 467.573 5.025 0 40 JKAB COc1cc(Cl)ccc1NC(=O)COc1ccc(CN[C@@H]2CCCc3ccccc32)cc1OC 25259590 GJLWRWLRQDHJJJ-JOCHJYFZSA-N 480.992 5.542 0 40 JKAB Cc1ccc(-c2c(C)nn3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc(C)nc23)cc1 27585762 WQXJDDXIKNIPCN-UHFFFAOYSA-N 487.651 6.233 0 40 JKAB CC(C)(C)c1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCCCC2)cc1 28402880 NBSLEGAAIQMTSU-QFIPXVFZSA-N 467.009 5.701 0 40 JKAB CC[C@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O 28900764 ZHKNLJLMDFQVHJ-VWLOTQADSA-N 490.556 5.554 0 40 JKAB COc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1Cl 30870020 LHGLYHBADKBKKS-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CCOc1cc(C(=O)Nc2nc(CN3CCC(C)CC3)cs2)ccc1OCc1cccnc1 31890524 MLOFYUJSJKKBKT-UHFFFAOYSA-N 466.607 5.000 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116788 ZVPMUZQCELJBRL-UHFFFAOYSA-N 489.325 6.377 0 40 JKAB O=C(Cc1csc(-c2cccc(F)c2)n1)N(C[C@H]1CCCO1)c1nc2ccccc2s1 32674694 HELPNBRGQCDCRM-GOSISDBHSA-N 453.564 5.314 0 40 JKAB Cc1cc(S[C@H](C)C(=O)Nc2ccccc2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12 33087742 FAIAABRUFJIYKV-LJQANCHMSA-N 483.659 5.083 0 40 JKAB COc1cc(C(=O)Nc2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(C)cc1 34849361 YCKLIPYIMUJFEF-UHFFFAOYSA-N 474.782 6.559 0 40 JKAB CC(=O)c1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)SC2=S)c1 35039983 HFLQPJGBWJHZQK-JAIQZWGSSA-N 484.942 6.117 0 40 JKAB Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(OCc2cc(=O)n3oc(C)cc3n2)c1 41077208 HWZLDPPTHPNJHV-UHFFFAOYSA-N 458.301 5.042 0 40 JKAB O=C(N[C@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320894 YJQNMNJDBMSIFY-MUUNZHRXSA-N 497.978 6.541 0 40 JKAB Nc1cc(=Nc2ccc(Cl)cc2)c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2[nH]1 53277191 PQDHGLMZQGCLBI-UHFFFAOYSA-N 492.797 7.067 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)c(C)c1 64985600 PTACIZQLNRVVCV-RUZDIDTESA-N 492.641 5.504 0 40 JKAB O=c1[nH]c(-c2cc(Br)ccc2OCc2ccccc2)nc2sc3c(c12)CCCC3 65001968 VCDOQZVUIZQUFU-UHFFFAOYSA-N 467.388 5.872 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccsc2c1=O 67217477 KFEQDZIBDZZWEU-UHFFFAOYSA-N 494.400 5.932 0 40 JKAB C[C@@]12C[C@@H](c3ccccc3O1)N(C(=O)c1ccc(Cl)cc1)C(=O)N2c1ccc(F)cc1F 71761940 BEDSFSDEKNLXTD-RDPSFJRHSA-N 454.860 5.941 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cccc3cccnc23)cc1 85878560 NCASJEMCMWNUFR-IBGZPJMESA-N 465.461 5.163 0 40 JKAB biogenic C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C[C@H]1C(=O)O 95933337 QGMNTKNSMLYTKS-ICBHFZINSA-N 470.694 6.269 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccc(OC)cc2)C=C(c2ccccc2)N3)cc1 101008417 HIRUUZGRDABWJB-LWMHEAGWSA-N 479.540 5.003 0 40 JKAB COc1ccccc1[C@@H]1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C)cc3)N2C1=S 101646660 CBEMFFIPAARHSN-NOOIUNMQSA-N 452.579 5.495 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)cc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 101715439 JRBZKEHANDZYFA-GAJHUEQPSA-N 458.002 5.222 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 102186005 KLURAKFRZWRWTE-XEYPJELSSA-N 455.576 5.202 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)C2=O)cc1 102758544 GWYMEFLNMYFRLW-CCDWMCETSA-N 456.542 5.044 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1 104162504 QZLUIQHNJIWQCR-UPCLLVRISA-N 482.458 6.401 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1CCOc1ccccc1 106758886 KIAIRLAREHZMAG-DIBXZPPDSA-N 481.573 6.534 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)ccc1OCc1ccc(C)cc1 106782145 SKVAXNTUJFIPDT-ONUIUJJFSA-N 489.593 6.006 0 40 JKAB O=C(Nc1ccc(S[C@@H]2CC(=O)N(c3c(Cl)cccc3Cl)C2=O)cc1)C1CCCCC1 113563805 WPGATPNHIBBZTG-LJQANCHMSA-N 477.413 5.936 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O 205708005 JQAHMZCYWJMGTN-OEAKJJBVSA-N 461.539 5.407 0 40 JKAB CC(C)Oc1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 216364022 GDERNZYNRKTPBP-MHZLTWQESA-N 495.044 5.831 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222551689 SEQRIBNLDSYDRB-MUUNZHRXSA-N 488.697 5.808 0 40 JKAB C[C@@H](NC(=O)CN(c1ccccc1Oc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222961642 BOFCREHEIQVSKV-HXUWFJFHSA-N 478.614 5.001 0 40 JKAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc2c(c1)CCCC2 223095254 XIDGZOSAMPRYRC-VWLOTQADSA-N 483.033 5.901 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)ccc1OC 223162167 KMBNDJMGZUEQLW-UHFFFAOYSA-N 454.331 5.604 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 223194457 YFUCDOWRMWTATE-WOJBJXKFSA-N 495.461 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 223301546 XBTPYGOEMNRXFF-CUBQBAPOSA-N 456.630 5.401 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C(=O)CCc2ccccc2)cc1 223356346 KSJWGXVGPVSGAB-WJOKGBTCSA-N 476.620 6.014 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 223373451 BKOSYTJVXADLHJ-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 223420298 TYTICMQTBJMRMU-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1C 223440076 UVHJHQWQXDONRI-IBGZPJMESA-N 463.043 5.177 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)cc1C 223706335 PCRXJONQEFFOMY-HOFKKMOUSA-N 490.619 5.376 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)ccc1Cl 223929543 KNVBLMCTRVQVFO-INIZCTEOSA-N 497.850 5.810 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(Sc4ccc(Cl)cc4)nc3)CCCCC2)cc1 224009086 JQPOYXXWOVRPFW-UHFFFAOYSA-N 486.081 7.214 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COc1cccc(Cl)c1 224151534 LNTYTJQUPLMWBK-UHFFFAOYSA-N 494.374 7.626 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1 224218493 JEIHYDOGWZTWSN-DNQXCXABSA-N 489.984 6.179 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224506566 CKXRXRNQMHWUNJ-JOCHJYFZSA-N 465.421 5.439 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccc(Cl)c(C)c1 224547176 CIDZZZWEGVOLQD-UHFFFAOYSA-N 482.983 5.728 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 224584245 FNWIEZVOEZVWER-RPBOFIJWSA-N 485.565 5.534 0 40 JKAB Cc1ccccc1CN(C(=O)CCCOc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCCC1 224694153 LYCXXMZVANYDEE-OAQYLSRUSA-N 471.041 5.674 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 224733342 CFBILYICPSHLKQ-UHFFFAOYSA-N 468.644 5.634 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(OC)cc3OC)o2)cc1 224934865 UAWXNHQFAUWSFT-UHFFFAOYSA-N 472.497 5.455 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224941257 PVMGKMNXBNLJOY-UHFFFAOYSA-N 461.359 6.894 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Cl)cc3)o2)cc1 224965730 CUAOPWBBWLWZRC-UHFFFAOYSA-N 474.944 6.871 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)o1 225062265 DKWVJWOAISSLBI-IZZNHLLZSA-N 484.581 5.178 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225207305 DNWQRVRAGLJJOU-MHZLTWQESA-N 480.668 6.312 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 225247780 NPUHSARXHBKDEB-HSZRJFAPSA-N 479.423 5.931 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225671097 GIFYJWRKJWJVBB-LJQANCHMSA-N 459.030 5.206 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 225684134 YAFXUSVIGUBRFE-WZONZLPQSA-N 463.449 5.957 0 40 JKAB C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)C1 225978950 KLGMKHHQICZOHY-INIZCTEOSA-N 462.038 5.304 0 40 JKAB Cc1cc(OC(=O)CCCCCO[C@@H](C)C(=O)Oc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl 253385473 SSRONEDGLZLHSN-IBGZPJMESA-N 481.416 6.704 0 40 JKAB COc1cc(C(=O)N2CCC[C@H](Cc3cccc4cccnc34)C2)ccc1OCc1ccccn1 257240113 HSCPTTBGFWWNOS-OAQYLSRUSA-N 467.569 5.312 0 40 JKAB CC[C@@H](C(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1)c1ccccc1 257272570 NCXJKSZUTFSNHQ-UHSQPCAPSA-N 497.079 5.924 0 40 JKAB CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 257394917 CGPBVNAIDFBRJG-KWUMBTEXSA-N 456.711 7.400 0 40 JKAB endogenous,in-man Cc1cc(Cl)ccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 260924567 IOXOQRYOHGBSOP-LJQANCHMSA-N 483.033 5.210 0 40 JKAB C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408559765 WKCPKQWZEPQUQZ-SECBINFHSA-N 456.178 5.093 0 40 JKAB O=C(Nc1ccccc1Cl)C(=O)Nn1c(C(=O)Nc2ccccc2F)cc2cc(Cl)ccc21 408579058 MFCFTFOUAMXUPJ-UHFFFAOYSA-N 485.302 5.048 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(c3cccc(C)c3)S(=O)(=O)c3ccccc3)ccc21 408615311 OSAGKHYOMLPPOC-UHFFFAOYSA-N 497.620 5.957 0 40 JKAB Cc1ccc(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 408626864 XXHBOGVUTGCOHB-UHFFFAOYSA-N 484.621 5.405 0 40 JKAB Cc1c(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)ccc(Br)c1Cl 408640501 IZFDUTATSFFSJG-SNVBAGLBSA-N 476.585 5.709 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)cc1 408645895 NHJRGWUPFNBNBC-UHFFFAOYSA-N 460.530 5.305 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1 408693678 BSSXEIJOHRRUET-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1 408693785 DMOFGDGLUXIRBI-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@@H]12 408719342 CKBUJGIFIQNDCC-KNWZFJHESA-N 496.006 6.364 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2cccc(OCC(=O)O)c2)C1=O 408817511 VTPMLNSXVATPCE-HJJJKZITSA-N 451.568 5.204 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(CSc2ccccc2)cc1 408908943 ZEDYURHMNRWMNY-UHFFFAOYSA-N 492.597 6.171 0 40 JKAB O=C(NCCC1=CCCCC1)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 408980333 QPXHJSXCUQPMOU-UHFFFAOYSA-N 460.628 7.099 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C1=O 409010047 DCECYRQXSUKFDB-OTGIAGGSSA-N 490.375 5.561 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@@H](c5ccccc5)C=C[C@@H](c5ccccc5)[C@H]4C3=O)cc2)cc1 409084832 XPRQTGVNGQWMRT-YXOGWZJSSA-N 485.583 7.030 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)Cc2cccc(Cl)c2)cc1 409087915 IQLKTSGQNWFZCR-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409115400 JCSVRSOXKILPCG-UHFFFAOYSA-N 490.419 5.844 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n(-c3ccc(F)cc3)c(=O)c2c1C 409117925 MDENKVVBESYOIH-IYBDPMFKSA-N 487.666 5.729 0 40 JKAB Cc1ccc(COc2c(Br)cc(Br)cc2CNc2ccc(C)cc2C)cc1 409120187 YNAJGDFYUXLMGJ-UHFFFAOYSA-N 489.251 7.328 0 40 JKAB Cc1cccc(OCc2nn(CC(=O)Nc3cc(C)c(C)cc3Br)c(=S)o2)c1 409155658 QTHZRRLURWIGGN-UHFFFAOYSA-N 462.369 5.111 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(C)C)cc3)C2=O)c1 409167355 IFJYGVKJLWGTSE-JAIQZWGSSA-N 456.589 5.118 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 409196917 SCYRTRDAKONSOI-MTJSOVHGSA-N 497.956 5.078 0 40 JKAB Cc1ccc(NCc2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1 409252823 UBSNDVXOIUYWTO-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409267146 SYORSGHFDTYKHS-IHHIEVANSA-N 463.408 7.542 0 40 JKAB Cc1ccc(C2=NN3C(=S)N(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)N=C3S2)cc1 409330946 CXFCFEVMLJGFHZ-FQEVSTJZSA-N 483.449 6.872 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc2cc(Br)ccc2o1 409356715 GJFOXRQJXSKOCM-UHFFFAOYSA-N 475.343 5.344 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(CSCc2ccc(F)cc2)n1C 409361646 PIDDELZUUYAIHR-UHFFFAOYSA-N 450.992 5.080 0 40 JKAB Cc1ccc(OCc2nc(-c3ccc(Cl)cc3OCc3ccccc3)ccc2C(=O)O)c(C)c1 585265457 MOWJCDZZLTXRDR-UHFFFAOYSA-N 473.956 6.875 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(Cc3ccc(F)cc3)CC2)C(=O)N1 643578735 GZVQIMQQGFYQLY-SANMLTNESA-N 466.641 5.744 0 40 JKAB Cc1c(C(=O)N2CCC(c3n[nH]c4nccnc34)CC2)cccc1-c1ccc(OC(F)(F)F)cc1 643586935 LSJWREWCKYWADE-UHFFFAOYSA-N 481.478 5.247 0 40 JKAB CCc1ccc(CN2CCCCCCCN(C(=O)c3ccncc3)c3ccc(C(=O)O)cc3C2)cc1 2037949622 GEOIPHZOFMEZIF-UHFFFAOYSA-N 485.628 5.955 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(CNc2ccc(C)cc2)n1-c1ccccc1 648068 UEGNOGWFXGQCEW-UHFFFAOYSA-N 457.603 5.481 0 40 JKAB CC1(C)[C@]2(C(=O)Oc3c(Br)cc(Br)c4cccnc34)CC[C@@]1(C)C(=O)C2 702388 GQTKNUDUZYWBET-VQTJNVASSA-N 481.184 5.451 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2Cc2ccccc2)c1 916266 TXIMDZCVNVQUQO-UHFFFAOYSA-N 472.614 5.561 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1 976259 XTOCOGYJIGAVKH-UHFFFAOYSA-N 451.777 5.112 0 40 JKAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)N1c2ccccc2Sc2ccccc21 1332893 WBQHTPALGLGSGJ-OAHLLOKOSA-N 470.579 6.528 0 40 JKAB CCOc1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccc(C)cc2)c1 1333132 HOHIHWQRNBFCOL-SANMLTNESA-N 484.531 5.350 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1371061 ASGJSLOJOKXUFN-UHFFFAOYSA-N 459.521 5.527 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O 1391189 GWFMCCLBCVDCIE-UHFFFAOYSA-N 456.251 5.866 0 40 JKAB O=C1[C@@H](Cc2ccccc2Br)CC2(C[C@@H]1Cc1ccccc1Br)OCCO2 1409729 VZNGBHFYOAHLRE-ROUUACIJSA-N 494.223 5.335 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cc(I)ccc1Cl 2056763 HZJNJAKWGCZJCI-UHFFFAOYSA-N 474.685 6.005 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1sc2cccc(Cl)c2c1Cl 2106234 QYULTPIZSULQJX-UHFFFAOYSA-N 476.406 7.366 0 40 JKAB O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2o1 2120267 SCRBTCLQMXGJGA-UHFFFAOYSA-N 465.288 6.452 0 40 JKAB biogenic CSc1nc2n(n1)[C@@H](c1cccs1)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(Cl)cc1 2249754 NUESNSVZKLWPCN-LEWJYISDSA-N 465.003 6.275 0 40 JKAB CCc1cc(OCCCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)ccc1Cl 2423845 JQTYECVPFJMKNI-UHFFFAOYSA-N 477.004 6.537 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)cc1 2448385 NJOJPCMTZFFDAB-UHFFFAOYSA-N 486.641 6.325 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCc3nnc(-c4ccccc4Br)o3)c2n1 2622383 BYMSXSONXHLFRI-UHFFFAOYSA-N 465.134 6.242 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2OC)sc(C)c1-c1cccs1 2648404 CVEOUCOVPLXCBE-UHFFFAOYSA-N 460.602 5.097 0 40 JKAB CCSc1nnc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3-c2ccc(C)cc2)s1 2663471 BZUJKEUFQMOLON-UHFFFAOYSA-N 486.626 5.920 0 40 JKAB CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccc3cccnc13)c1ccccc12 2685541 PNINPRFDSYWEOQ-UHFFFAOYSA-N 460.511 5.420 0 40 JKAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(Cl)c2)cc1 2717655 WEYIWNMOSIVCQE-QHCPKHFHSA-N 499.032 5.741 0 40 JKAB CC(C)OC(=O)c1cc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)ccc1Cl 2740772 WCTAMKFNUVCKDY-UHFFFAOYSA-N 472.722 5.622 0 40 JKAB CCOc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(OC)c(OC)c2)N3)cc1 3012186 ZTBAWLYPLIPAEA-UTKZUKDTSA-N 490.482 5.212 0 40 JKAB COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc3ccccc3c2)C(Cl)(Cl)Cl)cc1 3124853 STXSRMFCAQIDAR-LJQANCHMSA-N 482.820 5.261 0 40 JKAB CCCCc1ccc(N[C@H](CC(=O)c2ccc(Cl)cc2)c2ccc(Br)cc2)cc1 3170618 XTYDPGPFZBUPRV-XMMPIXPASA-N 470.838 7.871 0 40 JKAB CC(C)c1ccccc1-n1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1 3292628 JTWUHHMCUOXAGG-UHFFFAOYSA-N 487.978 8.022 0 40 JKAB Cc1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)ccc1Br 3299403 UZSVJXQSYKMTGP-UHFFFAOYSA-N 481.318 5.089 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c3c(C)nn(-c4cccc(C)c4)c3n2)cc1 3354406 QOQKVPUXJKRAAW-NHCUHLMSSA-N 452.602 6.131 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2cc3c(C(=O)OC(C)C)c(C)oc3c3ccccc23)c(C)c1 3368304 PMHXLKJKLWYQAR-UHFFFAOYSA-N 465.571 6.186 0 40 JKAB Cc1cc(C)c2nc(NC(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)sc2c1 3380062 IEGYUAQYNYWATL-HXUWFJFHSA-N 463.990 6.066 0 40 JKAB CCc1c(C)sc2nc(SCC(=O)Nc3cccc(C)c3C)n(-c3ccc(O)cc3C)c(=O)c12 3435800 LZFXCGZZWGIOTI-UHFFFAOYSA-N 493.654 5.680 0 40 JKAB CCOc1ccc2oc(C(=O)OCc3csc(CC(=O)Nc4ccccc4C)n3)c(C)c2c1 3437391 HRJPGTGLMJPQCC-UHFFFAOYSA-N 464.543 5.443 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)c2ccccc2)c(C)n1CCC(C)C 3441015 ZLHGVDWPEBXNRJ-NRFANRHFSA-N 487.669 6.445 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12 3655580 NWUXQXIUXCOIEU-LJQANCHMSA-N 451.881 6.252 0 40 JKAB COc1cc(C(=O)N[C@H](C)CCc2cn(Cc3ccccc3)c3ccccc23)cc(OC)c1OC 3765601 XKBPWZSUNCMUCB-HXUWFJFHSA-N 472.585 5.467 0 40 JKAB COc1ccc([C@H](Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc1OC 8385096 RQASZRFUOZOPKW-QHCPKHFHSA-N 463.559 5.824 0 40 JKAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=Nc3ccccc3S2)cc1OC 8398766 ONNJNIOVTJVRHY-HSZRJFAPSA-N 454.389 6.824 0 40 JKAB N=C1S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C(=O)N1c1ccc(Cl)cc1Cl 8461749 IABCPWYPLAWQMB-BQJAUFPSSA-N 459.310 6.007 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 8582662 FKIJJURFHQMUJL-HSZRJFAPSA-N 462.623 5.153 0 40 JKAB Cc1ccccc1Nc1sc(C(=O)c2ccc3c(c2)OCO3)c(N)c1S(=O)(=O)c1ccccc1 8609687 GHHYGDLERANVIV-UHFFFAOYSA-N 492.578 5.175 0 40 JKAB O=C(/C=C/c1ccccc1)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 8666881 LPAZAOYYMGNVNG-YXMGTMDOSA-N 497.662 5.806 0 40 JKAB CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 8685342 APBXRPOXAVHHHX-UHFFFAOYSA-N 461.514 5.413 0 40 JKAB COc1cc(CC(=O)Nc2sc3c(c2C(=O)c2cccs2)CCCC3)cc(OC)c1OC 8768239 RLLJMOUYHPWJNO-UHFFFAOYSA-N 471.600 5.126 0 40 JKAB CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1cc2c(s1)-c1ccccc1CC2 8781770 VBSLKBMJSZTKKU-UHFFFAOYSA-N 471.573 7.103 0 40 JKAB COc1cc2c(cc1OC)CN(C(=O)CSc1nc(-c3ccccc3)c(-c3ccccc3)o1)CC2 8852135 LWILNUIQXDYEEE-UHFFFAOYSA-N 486.593 5.703 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 8861981 PJVAOMUGADYENZ-UHFFFAOYSA-N 492.004 5.696 0 40 JKAB O=C(Nc1nc2ccc(Br)cc2s1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 8951743 ASLZJCJDRSXHSC-IBGZPJMESA-N 479.355 5.765 0 40 JKAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 9125472 CJFDJUUWKFNAGL-UHFFFAOYSA-N 470.598 5.367 0 40 JKAB O=C(NCCc1nnc2c(C(F)(F)F)cc(Cl)cn12)C1(c2ccc(Cl)cc2)CCCC1 9130525 CYMRVBLWJCKHLU-UHFFFAOYSA-N 471.310 5.226 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2cccc(C)c2)cc1 9233207 IWQUYHVWHFFNHJ-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](c2ccccc2)C2CC2)c1 9314930 WFSWKLBDOGQGQJ-QHCPKHFHSA-N 472.969 5.185 0 40 JKAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)CCC3CCCCC3)scc12 9381467 ZGNQUHWCJIWAPJ-UHFFFAOYSA-N 471.554 5.062 0 40 JKAB CCOc1c(Cl)cc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1Cl 9456972 RXXATGNMIRJAOS-IBGZPJMESA-N 484.445 5.345 0 40 JKAB COc1ccc(N([C@@H](C)c2nnc(-c3cccs3)o2)S(=O)(=O)c2cc(C)ccc2C)cc1 9582629 YOAOAFOHBUJHNC-KRWDZBQOSA-N 469.588 5.380 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccnc3Cl)nnc2-c2ccc(Cl)cc2)c1 9632819 UBQPIFVQOBKYDD-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)[C@H]1CCCC[C@H]1c1nc2ccccc2s1 9960574 OWZWKMDEKPBQIO-SJORKVTESA-N 479.627 5.262 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 10003874 CYRSJSXXENASHL-OAHLLOKOSA-N 473.554 5.864 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2ccc(C)c(C)c2)cc1 10111847 SQKRFGFPRJDNPY-QHCPKHFHSA-N 492.685 5.982 0 40 JKAB C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)c1ccc(C(C)(C)C)cc1 10111989 QPQPLKZITUUXGV-QYBDOPJKSA-N 462.615 5.842 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc2C)cc1 10112027 FWSJCHVIRODFIH-FQEVSTJZSA-N 464.631 5.893 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccco3)=NN2C(=O)CN2CCCCC2)cc1 10435185 ZZXYWGQEOUCORQ-MHZLTWQESA-N 493.611 5.604 0 40 JKAB CCc1ccc(-n2nc(C)c(=O)c(-c3ccc(OC)cc3)c2NC(=O)c2ccc(F)cc2)cc1 11692023 DXXXQEPCVMHACE-UHFFFAOYSA-N 457.505 5.170 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCC2)c1cc(-c2ccc(Cl)cc2)on1 11915963 HELDFQKPOKLCOL-UHFFFAOYSA-N 467.934 5.321 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)c1 12112482 YMZGUSRPBXZHAE-UHFFFAOYSA-N 477.611 5.257 0 40 JKAB CCc1cccc(C)c1NC(=O)c1nnn(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)c1C 12273982 NLRRRTCSOXLMRA-UHFFFAOYSA-N 471.948 6.160 0 40 JKAB CCCCCC1CCC([C@@H]2CCc3nc(-c4ccc(OC(F)(F)Cl)cc4)ccc3C2)CC1 12285210 JIIFISOEVWMYBJ-QETWGEEDSA-N 462.024 8.408 0 40 JKAB O=C(CN1C(=O)CN=C(c2ccccc2Cl)c2c1sc1c2CCCC1)c1cccc(Cl)c1 12474539 KVPOIVOUTVBDAU-UHFFFAOYSA-N 483.420 6.001 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(C(=O)Cc1c[nH]c2ccccc12)c1ccccc1 12475540 SXIUSZHBXNAYSV-GDLZYMKVSA-N 483.587 6.073 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 12526299 ZEMSVOLJEHOSRR-INIZCTEOSA-N 491.440 6.489 0 40 JKAB Cc1nc(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)sc1-c1nc2ccccc2n1C(F)F 12540114 WBCGNHXJZWTWRT-UHFFFAOYSA-N 498.490 5.624 0 40 JKAB C[C@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccccc5-c5ccccc5)nnc4c23)C1 12640728 PSNSSHGIDLULCF-INIZCTEOSA-N 485.638 5.862 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(C(=O)c3sc4cc(F)ccc4c3Cl)C3CCCCC3)cc2c1 12644908 KLFAEPODKCNVHI-UHFFFAOYSA-N 499.007 6.519 0 40 JKAB CC[C@@H](c1nnc(SCc2csc(-c3cccs3)n2)n1Cc1ccccc1)N(C)C 12880054 UGDYGPSRMSLYLN-SFHVURJKSA-N 455.678 5.816 0 40 JKAB CNc1nnc(Sc2nc(CN3CCCCC3)nc3scc(-c4ccccc4)c23)s1 12938035 NMBCRNCUEADQCM-UHFFFAOYSA-N 454.650 5.389 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 13068595 RWDBAEUTIGNKFX-UHFFFAOYSA-N 484.577 5.873 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O 13494557 XKUJTQSPFIHHND-XMMPIXPASA-N 472.637 5.082 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2c(C)cccc2C)c1 13497994 LDSISIIGZOMSSU-MHZLTWQESA-N 476.642 5.749 0 40 JKAB COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cc(Br)ccc1Cl 13568055 AOFRGOILKVZOHQ-UHFFFAOYSA-N 458.699 5.567 0 40 JKAB CCOc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O 13607455 ZKTHAUVEDZILFI-AYCKEJKLSA-N 493.431 5.405 0 40 JKAB C[C@@H](Oc1ccccc1Cl)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 13628340 QBPLHJULMPJRTH-QGZVFWFLSA-N 450.966 6.296 0 40 JKAB O=c1n(Cc2ccc(Cl)cc2Cl)c2sc3c(c2c2nc(-c4cccnc4)nn12)CCC3 13684205 NAOWAQVNBLSLAJ-UHFFFAOYSA-N 468.369 5.012 0 40 JKAB O=c1n(Cc2c(Cl)cccc2Cl)c2sc3c(c2c2nc(-c4cccnc4)nn12)CCC3 13691306 FLPAMWWFTFLNTA-UHFFFAOYSA-N 468.369 5.012 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1c(Cl)cccc1Cl 13751732 WAPOCQCSDFBCDR-SFHLNBCPSA-N 473.743 5.698 0 40 JKAB Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2ON1c1ccccc1 13807559 RBBCIPDUDXIEHR-FSSWDIPSSA-N 452.432 5.065 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)Oc1ccccc1Cl 13870825 KDGXXNZZJGABTE-LBPRGKRZSA-N 485.824 6.129 0 40 JKAB N=C1Nc2nc3ccccc3n2[C@@H](c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)N1 13945525 VZTIJZIBDPUEON-MHZLTWQESA-N 475.552 5.691 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc2oc(-c3ccncc3)nc2c1 14278242 UZSQCUHCKSCMNP-ZZXKWVIFSA-N 476.319 7.109 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)c(F)c1F 14278339 WAHCENHPQOMENU-UHFFFAOYSA-N 495.226 6.075 0 40 JKAB Cc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1cc2ccccc2o1 14278843 VNUZJDSKUNUSNC-OAHLLOKOSA-N 483.351 6.706 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1Cl 14400329 ACVAMJPNTIAZRP-UHFFFAOYSA-N 470.205 5.485 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)COc1cccc2ccccc12 16284370 VGWBMMKYSFDZTI-UHFFFAOYSA-N 458.521 6.053 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)/C=C/c1ccco1 16284505 IRXRMHXHSORJHN-VAWYXSNFSA-N 453.527 5.002 0 40 JKAB CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c1 16322983 BDYIMRIKBXFCBT-UHFFFAOYSA-N 476.223 5.886 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1C(=O)O)c1ccc(-c2ccc(Br)cc2)o1 16429516 VHTQZUSDDJAEPV-UHFFFAOYSA-N 479.739 5.188 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccc(C)c(C)c4)ccc3o2)cc1 16691945 IFOSHKDUDDBQEX-UHFFFAOYSA-N 475.570 5.402 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2c(-c3ccccc3)csc2c(=O)n1C 16845055 YHYQOSJFOYRPIT-UHFFFAOYSA-N 471.991 5.055 0 40 JKAB CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccc1 17110312 GSPPFJJUCULBDC-FOCYRBLYSA-N 473.745 9.209 0 40 JKAB in-man Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccccc2)cc1 17197537 GVRHUEMPEFJHOH-SXOMAYOGSA-N 484.577 5.011 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccccc2)cc1 19856324 VRYQFYXFGIXDQE-UHFFFAOYSA-N 466.603 5.351 0 40 JKAB O=C(CSCc1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20238030 NQYWPDQCYCJXEL-UHFFFAOYSA-N 451.035 5.507 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)cc3)nc2c1 20314115 PFHKPWINMYLKPS-MRXNPFEDSA-N 457.599 6.752 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 20766820 NAFSHLBUDNPJEY-UHFFFAOYSA-N 458.942 5.181 0 40 JKAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc21 20767170 RZACXVIPRBPKSY-UHFFFAOYSA-N 461.370 5.387 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)cc1 20767341 ZINMHSBODPQHEU-UHFFFAOYSA-N 483.033 6.076 0 40 JKAB O=C(Nc1ccc(N2CCCC2=O)c(Cl)c1)c1ccccc1-c1ccc(Cn2cccn2)cc1 22523752 TXUDPHAEJVJAMY-UHFFFAOYSA-N 470.960 5.631 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 22533385 CIJDQAXZKGHPCP-VWLOTQADSA-N 485.049 5.823 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1cc(C)cc(C)c1 22709644 SCWHXUKOBHXVMC-UHFFFAOYSA-N 473.598 6.370 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccccc4)cc3n2)cc1 22742183 LFZAUUUMVCAAID-LFIBNONCSA-N 484.629 5.102 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1 24767500 YPWIDYAIRIYIKX-UHFFFAOYSA-N 497.620 5.439 0 40 JKAB CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cccc(Br)c3)c2C1 25390542 KXFYXBPWVFVPEO-MRXNPFEDSA-N 495.417 5.944 0 40 JKAB CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C 28882413 IBLPTYJTKWQCDX-MOTAWSDJSA-N 472.622 5.408 0 40 JKAB biogenic O=C(Cc1csc(-c2ccsc2)n1)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1 29713372 ZEDRRPIDZBIFRY-UHFFFAOYSA-N 470.023 5.691 0 40 JKAB O=C(N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@H]1Cc2ccccc2S1 29956129 KIJZFULTOQTFPH-NHCUHLMSSA-N 453.489 5.504 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2ccc(Cl)cc2C)cc1 30852643 SGIZUYLISPWRGK-UHFFFAOYSA-N 491.440 5.464 0 40 JKAB CCOC(=O)N1[C@@H](C(=O)c2ccccc2)N(Cc2ccccc2)[C@@H](c2ccccc2)N1C(=O)OCC 31670031 NONHTQOVGNIYIO-FTJBHMTQSA-N 487.556 5.242 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 32559124 LEOJHMYQNOSRIJ-NRFANRHFSA-N 494.592 5.036 0 40 JKAB COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCc3ccc(Cl)cc3)nc21 32948684 FVRUHDIFRPBKQZ-UHFFFAOYSA-N 482.439 6.112 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(F)cc4)cc3s2)c1 33000442 WKXCHIQERAETEE-UHFFFAOYSA-N 451.548 5.727 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)cc1F 33018296 ALCIAWINJABEQK-UHFFFAOYSA-N 480.590 6.427 0 40 JKAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCc1cc(=O)c2ccc(C)c(C)c2[nH]1 33064357 XAURWSRTMWRAIT-UHFFFAOYSA-N 469.010 5.589 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(Br)c1O[C@H](C)CC 33385180 ZECJWIJBYWLHCJ-BPKVKKHESA-N 491.338 5.120 0 40 JKAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S 35039378 WOIBXAVIIBTZHX-CVNFFVDQSA-N 476.019 5.764 0 40 JKAB CCn1cc(-c2csc(Nc3nc(-c4ccc(OC)c(OC)c4)cc(C(F)F)n3)n2)c(C)n1 36614107 ZTCRIEOJJXOYPX-UHFFFAOYSA-N 472.521 5.490 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4c(C)nn(Cc5ccccc5)c4C)c23)cc1 36619333 NJPMCTNPPHTVPJ-UHFFFAOYSA-N 493.567 5.890 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(OCc3cccc4ccccc34)c2)n2ncnc2N1 39427731 BUSURJJQJNIUTA-NDEPHWFRSA-N 487.563 5.938 0 40 JKAB O=C(Cc1ccc(F)cc1)NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12 39706918 LZWQJRLAMIZHPR-UHFFFAOYSA-N 483.406 6.188 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1Cl 39860668 CNUSYBYFKQDJEB-XKZIYDEJSA-N 486.376 6.822 0 40 JKAB Cc1ccc(CN(C)C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 44885999 BJOAOFFUVFIYNY-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB Cc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2ncc(-c3ccc(Cl)cc3)c2n1 54284494 DDBAETZOCHORSM-UHFFFAOYSA-N 498.030 5.712 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)c1C 59176337 GJRSTQCRNFZDAD-UHFFFAOYSA-N 485.824 5.702 0 40 JKAB Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)c3ccc(C(C)C)cc3)c2)o1 67206657 FFFMLFFEPRNZMJ-UHFFFAOYSA-N 473.598 5.802 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4cc(F)ccc4Cl)nccn3n2)cc1 67290559 FFCWXKQIUYIKJX-UHFFFAOYSA-N 456.930 5.318 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2cc3cc(Cl)cc(OC)c3o2)sc2c1CC[C@@H](CC)C2 67339453 IFNYLTISGCPPLY-RCQQVGEISA-N 488.005 6.500 0 40 JKAB COc1ccc(-c2sc3c(-c4ccccc4)c(-c4ccccc4)oc3c2-c2ccc(OC)cc2)cc1 71622023 LBJMFIDRSJIPEE-UHFFFAOYSA-N 488.608 9.180 0 40 JKAB CC(C)(C)OC(=O)NCCCC(=O)c1ccc(N(C(=O)OC(C)(C)C)C2CCCCC2)nc1 72215666 JKRXQJUUZSWSEI-UHFFFAOYSA-N 461.603 5.643 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)c(Cl)c1 72228856 ARKWLXKDFLMWDD-UHFFFAOYSA-N 469.010 6.003 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)c(Br)c1 72230064 RYLUCKLILHZVMJ-QFIPXVFZSA-N 474.782 5.819 0 40 JKAB COC1(OC)C[C@@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 77291658 DGWBEODODXRBHL-OBLMWKTISA-N 480.686 5.620 0 40 JKAB in-vitro O=C(Nc1ccccc1C(F)(F)F)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1 100394589 JMMLNUUELLOJTF-STZQEDGTSA-N 492.497 6.031 0 40 JKAB O=C(N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1cccs1)C(F)(F)F 100426914 LJGOUENEFWNAKB-IQMFZBJNSA-N 486.490 7.000 0 40 JKAB Cc1ccccc1C1[C@@H]2C(Cl)(Cl)[C@]2(c2ccccc2)O[C@]2(c3ccccc3)[C@@H]1C2(Cl)Cl 100558479 YHVRYBGHWQMKOI-VIUFCWKLSA-N 490.257 7.507 0 40 JKAB Clc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2)C=C(c2ccc(Br)cc2)N3)cc1 100903067 GDSHMPXGZKGFNO-OAQYLSRUSA-N 463.766 6.417 0 40 JKAB Cc1cc2oc(=O)cc(COC(=O)CC34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)c2cc1C 102264926 WEZQVIPAQSIWJB-WADIDORASA-N 459.380 5.577 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103031905 TXLBSHCMIHEEIS-XKXGYOMYSA-N 459.011 5.095 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(Br)cc3)OC2=O)ccc1OC(=O)c1ccccc1 205640878 ZRFHGFRKMDPHNB-XSFVSMFZSA-N 492.325 5.412 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C(C)C)o2)c(Br)c1 222849996 MWQZXPWIRPINRX-RTWAWAEBSA-N 456.409 5.793 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 222976437 HVLBXMWURUSILL-LEWJYISDSA-N 455.425 5.407 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2Cl)c1 223108756 IIFMYYQARILHBI-UHFFFAOYSA-N 496.938 5.706 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 223241758 BAVNYPSSVNAOSY-MRXNPFEDSA-N 468.997 5.185 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223355871 AMIBCGORPBBSMU-QFIPXVFZSA-N 463.449 5.777 0 40 JKAB O=C(NCCc1ccc(Cl)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 223419021 YPTYHHHKJXPZHM-VWLOTQADSA-N 450.991 5.087 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 223529806 GKSXXRDESFKQRO-QFIPXVFZSA-N 495.516 6.339 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(C)c1 223545891 AXRMKINETJGRIB-RUZDIDTESA-N 493.445 5.076 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223634931 FKIZACXCVFFPLC-INIZCTEOSA-N 453.435 5.088 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 223685793 FNMNMFVXVZQRDW-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 223694037 LRFUFXSLCICAIK-UHFFFAOYSA-N 493.069 5.011 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223910911 UKRGDDVMIFYHIG-RPBOFIJWSA-N 475.017 6.238 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 223985714 PLOZBSOXMHDHKB-DEOSSOPVSA-N 491.097 5.945 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 224182698 REFKJFRXXWGDHT-VWLOTQADSA-N 483.439 5.702 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)cc1 224212467 DTWMCMDITMUEJP-FTJBHMTQSA-N 454.599 5.757 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccc(C)c(C)c1 224294142 PQJAYZOELBJZQN-UHFFFAOYSA-N 464.993 5.507 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 224329100 LZERPBGNQCLHCM-RUZDIDTESA-N 466.984 5.188 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1CSc1ccc(C)cc1 224338576 BYEQREXDRTXCGS-UHFFFAOYSA-N 455.579 7.341 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 224375413 PASDNYARETWSGD-WUFINQPMSA-N 481.669 6.239 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(C(C)C)cc1 224386289 CUWQIJRBDFSHRE-SVBPBHIXSA-N 496.636 5.959 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224424358 OEBWGOKIQXQSEQ-VWLOTQADSA-N 476.592 5.068 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224644130 BRUDQNHGBCEZOM-IBGZPJMESA-N 459.055 5.439 0 40 JKAB CCOc1ccc(C(=O)Nc2c(CC)cccc2CC)cc1CSc1ccc(Cl)cc1 224679299 RUVMAAXCWIHWNF-UHFFFAOYSA-N 454.035 7.408 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 224730398 RWBKTKNCELPAIM-HSZRJFAPSA-N 459.030 5.224 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 224750474 VQGVDVNXHXATIS-UHFFFAOYSA-N 485.477 5.904 0 40 JKAB CCOc1ccc(C(=O)Nc2c(C)cccc2CC)cc1CN(C)S(=O)(=O)c1ccccc1 224811120 ZWYMEHWPTOETNP-UHFFFAOYSA-N 466.603 5.029 0 40 JKAB CCOc1ccc(C(=O)Nc2c(CC)cccc2CC)cc1CN(C)S(=O)(=O)c1ccccc1 224817933 IFOANGASAJDMLO-UHFFFAOYSA-N 480.630 5.283 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 224842585 JDCZJJRKKGBITE-SANMLTNESA-N 499.482 6.659 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 224875178 STRRLPMZDXVYSD-OAQYLSRUSA-N 493.431 5.234 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 224886664 ZWUKEDPMLGVDPK-UHFFFAOYSA-N 468.519 6.292 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)cc1 224949709 DUTNXGSBNNPDDC-UHFFFAOYSA-N 477.358 5.752 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224956513 CGDPVLGLLHAGNH-LJQANCHMSA-N 489.081 5.448 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 225005235 NKHNXDNRFOBPCJ-RUZDIDTESA-N 452.664 5.485 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 225355591 UGKSQOKNCIQXBZ-OAQYLSRUSA-N 465.421 5.323 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 225688081 XVPGNJUQKZVVPN-WZONZLPQSA-N 495.516 6.339 0 40 JKAB Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225801015 HMMMDFNGALAGCV-UHFFFAOYSA-N 487.046 5.997 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(OC2CCCC2)cc1)S(C)(=O)=O 225884583 NQMKILVGCHTVCZ-UHFFFAOYSA-N 465.015 5.155 0 40 JKAB Fc1ccc(CCCNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCCCC3)n2)cc1 225967974 PONLKEJPHOPMSZ-UHFFFAOYSA-N 465.598 5.318 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)N[C@H]2c2ccc(Cl)c(F)c2)n1 257294254 QTGDCWZCORBFJN-VXLYETFRSA-N 499.074 5.702 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@@H](Cc4cccc5ncccc45)CC3)CCOCC2)cc1 257321733 WCZZKPQXJCCFTM-JOCHJYFZSA-N 458.602 5.163 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)c1 260805360 BOOOLJVOIBWFDM-HHHXNRCGSA-N 464.631 5.064 0 40 JKAB Cc1cc(C)c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 408545836 ANTAOJJSMZZWPB-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB Cc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408573399 BDSOPBSPRXGQPE-SFHVURJKSA-N 496.394 5.223 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NC1CCCCCCC1 408608185 KUPUUOIIWDJQOV-UHFFFAOYSA-N 485.488 5.002 0 40 JKAB CCOc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1 408615212 NKESTSLHAPAOKW-UHFFFAOYSA-N 490.691 5.232 0 40 JKAB CC(C)(C)c1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc(C(C)(C)C)c1O 408631678 AIHKDYXNWGVLBI-UYRXBGFRSA-N 487.021 6.908 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408642360 OFSCJBXEEQWYEE-INIZCTEOSA-N 455.341 6.086 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)N[C@H](C)c3ccccc3)cc2)c1 408648310 XIRLVCZOFPLIKV-JOCHJYFZSA-N 488.584 5.625 0 40 JKAB O=C(NC1CCCCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408702575 BVXNQCLJCKUDOA-RUZDIDTESA-N 457.039 5.957 0 40 JKAB COc1ccc(-c2nnc(CN(C)C(=O)N3c4ccccc4Sc4ccccc43)o2)cc1OC 408714243 MAIIMXOAUFECHX-UHFFFAOYSA-N 474.542 5.609 0 40 JKAB Cc1cccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc(Br)cc3)C(=O)O2)c1 408987944 PUFRJSHQZGTPQT-ZHZULCJRSA-N 462.299 5.321 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409064397 DHVZFGRLBNCQPX-WOJGMQOQSA-N 452.359 6.027 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)cc(I)c1OCc1ccccc1 409117084 KPDHCNUNNSZZPC-UHFFFAOYSA-N 487.381 6.443 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1cccc(F)c1 409137967 XLJOHSQMPAXNLA-KOEQRZSOSA-N 477.557 6.082 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2cccc(/C=C3/N=C(c4ccc(Cl)c(C)c4)OC3=O)c2)cc1 409203670 YKWIILJBMZEXRV-HYARGMPZSA-N 467.930 5.069 0 40 JKAB S=C(NCCC1=CCCCC1)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 409335170 OBGSWMAMIOUFMT-UHFFFAOYSA-N 464.638 7.141 0 40 JKAB CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1cc2cc(Br)ccc2o1 409348884 QRCYXJHUMMXHIH-CJNGLKHVSA-N 477.428 5.261 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 409408405 CIUMVMREBNNDCO-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB COc1ccc(-c2noc([C@@H](NC(=O)c3cc(-c4ccccc4)nc4ccccc34)C(C)C)n2)cc1 526052285 RDSHQRBVMAHHFB-SANMLTNESA-N 478.552 6.088 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2cccc(Cl)c2Cl)O3)cc1 585266321 NVSIEEKTHXENFF-HHHXNRCGSA-N 498.406 5.965 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)s2)cc1 606422497 YBVFPIKTEWNDRL-UHFFFAOYSA-N 455.518 5.758 0 40 JKAB O=C(c1ccc2c(c1)Cc1cccc(c1)CN(CC1CC1)CCCCCO2)N1[C@H]2CC[C@H]1CC(O)C2 643580490 UUUDTHOHGXPGAE-NSOVKSMOSA-N 488.672 5.180 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC(C)C)Cc3ccccc31)N2CCC(C)C 2037942785 CKTQFGVMHIKHRQ-RPBOFIJWSA-N 455.687 5.477 0 40 JKAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242837 UNTQOEFAVIBXGG-ZKBLBJRCSA-N 456.565 5.410 0 40 JKAB CC(C)(O)[C@@H]1OC[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@@]23C)C[C@H]1O 2332243406 RNETYSXHFSDFMM-PSPPXHMHSA-N 472.710 5.698 0 40 JKAB Cc1ccccc1Cn1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cn1 647291 YSFRISYHYBMLES-UHFFFAOYSA-N 476.462 5.221 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(NC(=O)c2ccccc2)cc1 676410 ZFRFTJJIMAUUJF-UHFFFAOYSA-N 477.977 5.119 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2Br)ccc1C 687807 BYDMMJZUAAYHLP-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)N2C(=O)CCSC2=N1 702239 LPZSFLAEOLXZIT-HHHXNRCGSA-N 498.604 5.659 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccccc3OC)cc2c1 875283 CCZMLUIMAMAPKG-UHFFFAOYSA-N 475.589 5.637 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 878730 HRAXCGYQTGYJMT-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB COc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 878733 OOWYZLFZXKYJJT-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccccc3CC)cc2c1 1224977 RHVVNAWNNAEQNU-UHFFFAOYSA-N 472.614 5.283 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccccc3OC)cc2c1 1327181 XYXCTWGAPRMVAL-UHFFFAOYSA-N 455.558 5.376 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2C)cc1 1331597 NAAYUYVMDYPEOT-NDEPHWFRSA-N 484.621 5.699 0 40 JKAB COc1cccc(C(=O)N(Cc2cccc(C)c2)Cc2cc3ccc(OC)cc3nc2Cl)c1 1339503 CGKZIHLFFQMVOQ-UHFFFAOYSA-N 460.961 6.056 0 40 JKAB COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1 1795853 MRNSPSQQPKMBEJ-UHFFFAOYSA-N 454.689 5.632 0 40 JKAB aggregator O=C(COC(=O)c1cc(-c2ccc(C3CCCCC3)cc2)nc2ccccc12)c1ccc(Cl)cc1 1864817 BNCPIKYCDHFUEC-UHFFFAOYSA-N 483.995 7.643 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3Br)n2-c2ccccc2)c1 2072827 HOFHEWRHWQIWDR-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB O=C(COC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nc2ccccc12)c1ccc(Cl)cc1 2078943 WHRBLADBNGMJPL-UHFFFAOYSA-N 477.947 7.262 0 40 JKAB Cc1c(CC(=O)N[C@H](C(=O)O)c2ccccc2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 2100827 GYIFDGMOJPFJNQ-VWLOTQADSA-N 481.504 5.308 0 40 JKAB biogenic CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 2139052 BCRQKRWBAUJAEA-HXUWFJFHSA-N 467.518 5.430 0 40 JKAB biogenic Cc1coc2cc3oc(=O)c(CCC(=O)Nc4ccc(Oc5ccccc5)cc4)c(C)c3cc12 2147434 IKZRWJOECNKXDF-UHFFFAOYSA-N 453.494 6.520 0 40 JKAB biogenic CCOc1ccc(Br)cc1C(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 2154399 XBSXMQPTNCMCAA-UHFFFAOYSA-N 464.319 5.817 0 40 JKAB CCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1cc(OC)c(OC)c(OC)c1 2233014 PCSONKLYYBRECP-JCVFDAPQSA-N 498.560 5.919 0 40 JKAB Fc1ccc(-c2nc3nc4ccccc4nc3n2-c2cccc(I)c2)cc1 2256801 MGDSITHNLDOUKS-UHFFFAOYSA-N 466.257 5.379 0 40 JKAB CCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2277838 SVLGKNPTHHGQDB-UHFFFAOYSA-N 472.614 5.426 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2cccs2)n1Cc1ccco1 2352304 GOPDSISYUOUIET-UHFFFAOYSA-N 458.996 5.264 0 40 JKAB O=C(CSc1nc2ccccc2s1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1 2418194 UOQOLYLLHCBMGC-UHFFFAOYSA-N 497.649 5.347 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 2446664 MZWILCIGHULONY-UHFFFAOYSA-N 499.640 5.921 0 40 JKAB CC(C)Cn1c(SCc2ccc(-c3ccc(Br)cc3)o2)nc2ccccc2c1=O 2625766 MUFGTJYOSCSUIW-UHFFFAOYSA-N 469.404 6.367 0 40 JKAB O=C(N[C@@H]1CCCc2ccccc21)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 2648176 XVKRMQILBHOOLX-GDLZYMKVSA-N 496.632 5.890 0 40 JKAB Cc1cc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)ccc1Cl 2809463 YFBNVLALWPJLJU-UHFFFAOYSA-N 456.893 5.264 0 40 JKAB CCOC(=O)c1c(NC(=O)Nc2cccc3ccccc23)sc2c1CCCCCCCCCC2 3079298 AMBBONVTPVAVHU-UHFFFAOYSA-N 478.658 7.941 0 40 JKAB COc1ccc(NC(=O)[C@H](OC(=O)c2ccc(SC)cc2OC)c2ccccc2)cc1Cl 3266424 GGRUSNFFDQHZQM-JOCHJYFZSA-N 471.962 5.616 0 40 JKAB C[C@@H](NC(=O)C(=Cc1ccccc1C(F)(F)F)C(=O)N[C@H](C)c1ccccc1)c1ccccc1 3274532 MCEMCIPJPJBTGZ-RTBURBONSA-N 466.503 5.844 0 40 JKAB COc1ccc(-c2nnc(SCCCC(=O)c3ccc(Br)cc3)o2)cc1OC 3285328 VPSKSBJYCOKBII-UHFFFAOYSA-N 463.353 5.272 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1Cl 3294103 GRIJMTIJEKSLDN-KRWDZBQOSA-N 487.021 5.940 0 40 JKAB Cc1ccc(Cl)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1C 3328404 TZWMGMHMKARZDJ-UHFFFAOYSA-N 456.930 5.584 0 40 JKAB Clc1ccc(SCc2nc(N3CCN(c4ncccn4)CC3)c3c4c(sc3n2)CCC4)cc1 3401469 HOYUIONZGOIKKX-UHFFFAOYSA-N 495.077 5.242 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(Cl)cc1 4199837 WREFFVGYBCSQGV-BODMPHMZSA-N 461.967 5.239 0 40 JKAB CCCCCCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(=O)OCC)oc2cc1O 6172765 WAGFYMQEPPFQRS-UHFFFAOYSA-N 460.530 5.651 0 40 JKAB CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)n1 8455573 BBQWRTPGSQMHSJ-PJFBIYSNSA-N 480.946 6.271 0 40 JKAB O=S(=O)(c1ccccc1)N(Cc1csc(-c2ccccn2)n1)c1nc2ccccc2s1 8704814 CEVAJGOTKJAYOH-UHFFFAOYSA-N 464.597 5.210 0 40 JKAB O=C1N(Cc2c(F)cccc2Cl)c2ccccc2S(=O)(=O)N1c1cccc(Cl)c1 8757022 FHCQTIGSNCEUCL-UHFFFAOYSA-N 451.306 5.468 0 40 JKAB FC(F)(F)c1cccc(OCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)c1 8763243 OSLVZLYGWXNHQS-UHFFFAOYSA-N 475.923 6.811 0 40 JKAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccco1 8770082 IGBFRCVUTFUPAG-GFCCVEGCSA-N 472.920 5.986 0 40 JKAB Cc1nc(Cc2nnc(S[C@@H](C)c3nc4scc(-c5ccccc5)c4c(=O)[nH]3)o2)cs1 8825638 UCFKJPKLTGUFQM-NSHDSACASA-N 467.601 5.244 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)ccc3O)nc2c1 8835182 NVDVAAZEZJNVNJ-UHFFFAOYSA-N 486.380 6.251 0 40 JKAB O=C1/C(=C/C=C/c2ccccc2)N=C(c2ccccc2)N1c1nc2cc(Cl)c(Cl)cc2s1 8894574 OANUEAWKCULBQR-WAYKPHQQSA-N 476.388 6.994 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=O)c3cccc4c(Br)cccc34)sc2c1 8903676 BDARCJOKHWNDCT-UHFFFAOYSA-N 469.360 6.030 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)CSc2ccc(Cl)cc2)CC1 8904411 BPFDOUMJTLRATI-UHFFFAOYSA-N 466.434 5.029 0 40 JKAB CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 9064802 VPLCZDCAZVCQOD-LBPRGKRZSA-N 463.386 6.599 0 40 JKAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2ccco2)cc1 9075887 VKRQNSWMFGCCKV-JOCHJYFZSA-N 498.004 5.253 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@H](C)C3)cc21 9119250 QIPATOQWYCMSRO-PMACEKPBSA-N 498.664 5.818 0 40 JKAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc([C@H](C)N(C)C)n3-c3ccc(Cl)cc3)c2C)no1 9125868 REZQJJRRQIQZEW-KRWDZBQOSA-N 499.040 5.222 0 40 JKAB CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccccc1)[C@]21C(=O)Nc2ccccc21 9158240 XWVYRVUODLHGCT-JVPIYLDOSA-N 490.603 5.665 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2N=CNC2=N3)c1OC 9292345 ZTZGLBDKDPCNGV-NOZRDPDXSA-N 490.922 5.301 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2C)cc1C 9306002 VUAHMCZEJTVNFY-UHFFFAOYSA-N 489.439 5.121 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2-c2ccccc2)cc1 9308889 PFNTUEKWZKHJQL-UHFFFAOYSA-N 492.604 6.341 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2cccc(OC)c2)cc1 9309460 AYHIGMVOAVCVOF-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(CSc4nc5ccccc5s4)nc3c1[C@H]2c1ccccc1 9360529 AWJTYNLLUQDJEH-QFIPXVFZSA-N 495.589 6.018 0 40 JKAB O=C(NCCn1cc(SCC(=O)N2CCCCCC2)c2ccccc21)c1ccc(Cl)cc1 9391886 GJQNVRNFAKMOIS-UHFFFAOYSA-N 470.038 5.219 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc(-c4ccc(C)cc4)n[nH]3)cc2)cc1 9464124 KKVQOLPMOHOCRV-UHFFFAOYSA-N 487.585 5.162 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1 9517674 OKELNTCULFFGDT-UHFFFAOYSA-N 463.872 5.219 0 40 JKAB Cc1ccc(-c2noc(CN(C(=O)COc3cc(C)c(Br)c(C)c3)C(C)C)n2)cc1 9582020 UNVANWFHWHWSQQ-UHFFFAOYSA-N 472.383 5.240 0 40 JKAB Cc1nc(Cc2nnc(S[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3)o2)cs1 9602476 INGNFLMGKQTZPF-LJQANCHMSA-N 491.425 6.204 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OC)cc2)N(c2ccc(Br)cc2)C3=O)cc1 9679032 RXGURGWJKXOUKU-XMMPIXPASA-N 490.357 5.606 0 40 JKAB CC(C)N(C(=O)CN1C(=O)N[C@@](C)(c2cc3ccccc3o2)C1=O)c1ccc(Nc2ccccc2)cc1 9721356 XMSBFYMUFVWLJI-LJAQVGFWSA-N 496.567 5.385 0 40 JKAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4N=C(c5ccco5)C[C@H]4c4ccco4)o3)cc2C1 9870619 MOUKBHZHEIRVNT-PBHICJAKSA-N 494.598 5.579 0 40 JKAB COc1ccc(NC(=O)Cc2ccc3c(c2)CCCC3)cc1S(=O)(=O)Nc1ccccc1Cl 10027209 JNHLLBFBHYJYBZ-UHFFFAOYSA-N 485.005 5.209 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3c(C(=O)Nc4cccc(C)c4)oc4ccccc34)no2)cc1 10232772 DSOITUIDUFJKLY-UHFFFAOYSA-N 467.481 5.909 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3Br)c2C)cc1 10314720 DJDISFKQGRMLJJ-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB O=C(CSc1nnc(CNc2ccc(Cl)cc2)o1)N(C1CCCCC1)C1CCCCC1 12474844 ARBGBROGUPEWJQ-UHFFFAOYSA-N 463.047 5.921 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2cccc(F)c2)o1 12475912 XRMSCCXXMPVHOG-MUUNZHRXSA-N 487.575 5.974 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1 12479477 WTXCUKSHVKSUBK-AREMUKBSSA-N 490.556 5.244 0 40 JKAB O=C(CC[C@H]1Cc2ccccc2NC1=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 12548184 YOJOEOZZUNYSNE-CYFREDJKSA-N 492.501 5.379 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 12587640 UXMXXYVAAVNPAM-VIZSFHNOSA-N 467.631 6.227 0 40 JKAB COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4ccc(C(=O)Nc5ccccc5)cc4)C3=O)ccc2c1 12593552 ZKLWLXZOKXUOTQ-GDLZYMKVSA-N 479.536 5.068 0 40 JKAB CCOc1ccc2oc(C(=O)OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(C)c2c1 12644108 UIMVPIHVAOJYCC-UHFFFAOYSA-N 455.816 5.608 0 40 JKAB Cc1ccc([C@H](NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c2ccccc2)cc1 12814672 DURZTUUTNLSGGS-RUZDIDTESA-N 489.666 5.311 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)c3cc(C)n(C(C)C)c3C)cc2)cc1 12897740 NFFCNKNPQLCNCY-UHFFFAOYSA-N 454.592 5.081 0 40 JKAB Cc1sc2nc(CSc3ccc(Br)cc3)nc(NCc3nncn3C)c2c1C 12929854 HFXRCJRTQSJBOX-UHFFFAOYSA-N 475.441 5.104 0 40 JKAB O=C1CCCC[C@H]1Sc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1 13038235 UIMRZSCAGWEOAR-GOSISDBHSA-N 451.901 6.210 0 40 JKAB CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 13145700 IZPSGKGVCGIUGH-KXBFYZLASA-N 488.013 5.030 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)Cc1cccs1)c1cccc2ccccc12 13497772 UNTUJQAPWGVSEL-MHZLTWQESA-N 469.610 5.672 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2C)c(OC)c1 13497862 UDERRJOPEXKNQL-MHZLTWQESA-N 492.641 5.450 0 40 JKAB Cc1sc2nc(COc3ccccc3)nc(NCCNC(=O)c3ccc(C(C)(C)C)cc3)c2c1C 13510251 UJAYKGUUGVBVGT-UHFFFAOYSA-N 488.657 6.027 0 40 JKAB COc1ccc(-c2nc(-c3ccc(OC)c(Br)c3)[nH]c2-c2ccc(OC)cc2)cc1 13563407 AZXZLZYJLNZIDY-UHFFFAOYSA-N 465.347 6.199 0 40 JKAB CCOc1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)Nc4ccccc4)c3)C2=O)cc1 13576858 YZMYQTSRKAJPOE-QFIPXVFZSA-N 461.543 5.154 0 40 JKAB CC[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714794 JAWLMHJLXRFRMZ-NRFANRHFSA-N 475.035 5.675 0 40 JKAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 13879543 MLCFCXOXYRLJQY-UHFFFAOYSA-N 493.658 5.657 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)c(Cl)c1 14270591 ALMQYOHJCCVECY-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB CC1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2Cl)CC1 14273689 NQQFFHHIIMXGMG-UHFFFAOYSA-N 463.792 7.395 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)c2C(N)=O)C1 14276498 DCUJLOVSPMEDGJ-JTQLQIEISA-N 484.474 5.432 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 14411407 CJGOKMXZXRXVPG-HSZRJFAPSA-N 457.382 6.020 0 40 JKAB COc1ccc(C)cc1NC(=O)Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21 15680848 QUHCLAXTUBIVQN-UHFFFAOYSA-N 482.989 5.224 0 40 JKAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 16199632 VDFDCOSLKUATGW-UHFFFAOYSA-N 455.480 5.287 0 40 JKAB Fc1ccccc1-c1c(-c2nnnn2-c2ccc(Cl)cc2)cnn1-c1cccc(Cl)c1 16450572 KEGGYTGXHLKEPO-UHFFFAOYSA-N 451.292 5.628 0 40 JKAB Brc1ccc(OC(c2ccccc2)(c2ccccc2)c2ccccc2)c(C2OCCO2)c1 16477630 IONBEWLKWSJGRD-UHFFFAOYSA-N 487.393 6.865 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(OCc3ccccc3)cc2)N1C[C@H]1CCCO1 16752412 KKZRHXVAVNOWMH-GJZUVCINSA-N 467.521 5.096 0 40 JKAB OCCN(Cc1ccccc1)c1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1 16768292 BTWRTUSAKDDCOU-UHFFFAOYSA-N 454.961 5.740 0 40 JKAB Cc1cc(NC(=O)c2ccc(OC(C)C)cc2)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 17011905 YPUWEXNCEFNIPJ-UHFFFAOYSA-N 487.951 5.003 0 40 JKAB COc1cc([C@@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)ccc1OCc1ccccc1Cl 17058120 OMLKQYVGYYJNLK-IBGZPJMESA-N 487.943 5.152 0 40 JKAB CN(Cc1ccc(Cl)cc1Cl)C(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 17967691 KBVPVFUPDPUEBQ-UHFFFAOYSA-N 455.385 5.657 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 20233783 PKOOFOUHCLOTDT-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(Cl)cc3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448531 VYEVXDXRCWIDNX-CQSZACIVSA-N 461.370 5.386 0 40 JKAB CC(C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@H]3C)cc2)cc1 20572267 ZLSGCEAMBISNFL-GOSISDBHSA-N 497.661 6.288 0 40 JKAB O=C(NC(=S)Nc1cccc2c(O)cccc12)c1ccc(-c2ccc(Cl)cc2Cl)o1 22563861 IXQRNSQQRRYGOD-UHFFFAOYSA-N 457.338 6.239 0 40 JKAB COc1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)c(C)c2-c2ccc(OC)c(OC)c2)cc1 22710597 VRVWDBUEYZWLKA-UHFFFAOYSA-N 474.557 5.617 0 40 JKAB CCc1ccccc1-n1nc(-c2ccc(OC)c(OC)c2)c(Cl)c1-c1ccc(OC)c(OC)c1 22715523 DDKXMEWWVNLKPX-UHFFFAOYSA-N 478.976 6.457 0 40 JKAB COc1ccc(-c2nn(Cn3cc(Cl)cn3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 22747172 YGRGUZZSOSTWIM-UHFFFAOYSA-N 489.359 5.261 0 40 JKAB COC(=O)c1cc(-c2coc3cc(OCc4ccc(Br)cc4)c(C)cc3c2=O)c(C)o1 26571696 GNLCNRYNGMNQFG-UHFFFAOYSA-N 483.314 5.798 0 40 JKAB COCCN(C[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)C(=O)NC1CCCCC1 28295685 WGFAISOWEWXKJN-HXUWFJFHSA-N 492.447 5.453 0 40 JKAB Cc1nc(CSc2ccccc2C(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)cs1 30394798 ORZORRKITUTLRI-OAHLLOKOSA-N 451.617 5.583 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 31185907 GBUDSMJZMCGNPM-UHFFFAOYSA-N 452.598 5.032 0 40 JKAB Cc1sc2nc(CN3CCOCC3)nc(SCc3csc(-c4ccco4)n3)c2c1C 31420655 YTDLKPLPVOHXJC-UHFFFAOYSA-N 458.634 5.149 0 40 JKAB CCc1c(C)sc2c1c1nc(-c3ccco3)nn1c(=O)n2Cc1ccc(Br)cc1 32103336 YMNPEANLHROJON-UHFFFAOYSA-N 469.364 5.047 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116615 CQRWTPYTRQXPIF-UHFFFAOYSA-N 473.710 5.634 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)Nc1ccccc1F 33000536 MZUWVNIHPRRYFS-UHFFFAOYSA-N 495.645 6.321 0 40 JKAB CC(C)CNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3ccccc3F)nc2c1 33074175 WWNUSERBYPUKSR-UHFFFAOYSA-N 475.589 5.262 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2nc(S[C@H](C)C(=O)Nc3ccc(Cl)cc3)cc(C)c2c1 33087781 NTYDJAJRLZIGPH-MRXNPFEDSA-N 492.066 5.346 0 40 JKAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4ccccc4Cl)CC3)ncn2)cc1 33311992 JDVHHADHXJWMSL-UHFFFAOYSA-N 450.970 5.018 0 40 JKAB CCn1c(SCc2ccc(C)cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl 34720024 MUKFUIBYUVSVJM-OAQYLSRUSA-N 491.488 6.723 0 40 JKAB Cc1cc(C)c(NC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)c(C)c1 35399818 RXBUVYIQDKSMMV-UHFFFAOYSA-N 468.532 5.103 0 40 JKAB CCc1ccc(OCC(=O)Nc2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)cc1 35671764 MKNRNOYDJXGTGX-UHFFFAOYSA-N 457.555 5.642 0 40 JKAB Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)[C@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)c1 35982635 OIABOPRIYUXOBS-BSXOAJBOSA-N 497.085 6.163 0 40 JKAB COc1ccccc1[C@H](CNC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)N(C)C 36684527 RIROQYMMODQDLS-DEOSSOPVSA-N 469.585 5.369 0 40 JKAB Cc1ccccc1CN1CCC(C(=O)NCCSCc2ccc(Cl)cc2Cl)CC1 39742359 IGMOUTPUCVAMLU-UHFFFAOYSA-N 451.463 5.563 0 40 JKAB CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@H]3C[C@@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]12C 44672337 KQJSQWZMSAGSHN-QRGVSUATSA-N 450.619 6.698 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)c1C 57472704 YLQZTMXRPIQMNQ-UHFFFAOYSA-N 463.990 5.446 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 57523027 IIAJDKWPBWKURF-UHFFFAOYSA-N 474.586 5.125 0 40 JKAB C[C@@H](Sc1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(CSc2ccccn2)c1 58160928 WDRRDNSMMFJCTH-QGZVFWFLSA-N 452.601 5.655 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)NCc1ccco1 59489597 BICHJNDNGCQVMY-UHFFFAOYSA-N 473.579 5.703 0 40 JKAB O=C(CSc1ccc(-c2ccc(C3CCCCC3)cc2)nn1)c1ccc(Br)s1 67206900 SQGWTFXEWYBCST-UHFFFAOYSA-N 473.461 6.990 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)Nc1ccc(Cl)cc1F 67689385 OTVSCGMAMXCFNR-UHFFFAOYSA-N 488.371 5.622 0 40 JKAB O=C(O)C[C@@H](CNc1ccccc1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl 82087178 FQOQLKLFEDCNPO-INIZCTEOSA-N 454.357 6.062 0 40 JKAB CCC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1 89941539 CGECEWGFOKGIQV-QHCPKHFHSA-N 486.597 5.706 0 40 JKAB O=C(N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749021 JTGVQWHISNNDDT-OAQYLSRUSA-N 471.431 5.120 0 40 JKAB O=C1NCN(c2ccccc2)C12CCN(CCC[C@H](c1ccc(F)cc1)c1cccc(F)c1)CC2 98175565 BTPXEUAZNBZLSG-HHHXNRCGSA-N 475.583 5.305 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@H](c1ccc(Cl)cc1Cl)N[C@@H]2Cc1ccccc1 100210941 JZNSHSOKIWJMSS-LUKWVAJMSA-N 451.353 5.055 0 40 JKAB C[C@@H](NC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)c1ccccc1 101993744 QUBOFFLQXAYRNO-OSAQELSMSA-N 454.905 5.749 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC=C2[C@H]4CC(C)(C)CC[C@@]4(C)CC[C@@]23C)[C@]1(C)C(=O)O 102455469 IAWGZKRQDHPFCZ-AMECBUQSSA-N 498.748 7.804 0 40 JKAB Cc1c(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc2n1Cc1ccccc1 106684428 SEJNKLJPGLBPGL-MYYYXRDXSA-N 472.997 6.888 0 40 JKAB Cc1c(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)c2ccccc2n1C 106758683 ZSBFZKPUIMYHDZ-ODLFYWEKSA-N 488.350 5.328 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)[C@@H]5OC(C)(C)O[C@H]5CC[C@]4(C)[C@H]3CC[C@@]21C 123262791 KSKCWHFYKVFCKU-WRQPEZBJSA-N 460.743 7.353 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(=O)O 214816508 OMZWWTDSIIJDTL-GIJQJNRQSA-N 482.341 5.092 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 222607919 FJEZXYNAXLGIQU-NRFANRHFSA-N 451.007 5.293 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 222608144 CNZRXWZPCFFLAN-GIGWZHCTSA-N 470.657 5.973 0 40 JKAB O=C(NCc1ccc2ccccc2c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 222749593 MMKXXVQYYXOCTJ-NDEPHWFRSA-N 452.579 5.544 0 40 JKAB COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223138758 CHGQUVKSJGOZQJ-MHZLTWQESA-N 493.047 5.065 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1C 223204423 WEIAVCXSYHVXOO-OALUTQOASA-N 491.495 5.323 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223273347 CAUSUWCNEQSZDF-QFIPXVFZSA-N 460.593 5.681 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 223280565 BUCGOJOPRLKRAU-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c(Br)c1 223324911 RJGLEEDIQPMFET-FNVCAUGXSA-N 498.446 5.564 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCCc1ccc(OC)c(OC)c1)c1ccccc1 223410032 OAHSBQYBBYMCNU-MHZLTWQESA-N 495.019 5.196 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1C 223421949 YWABQEDUKPBGPG-JOCHJYFZSA-N 464.631 5.377 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 223577059 YZYQLGFAAYEMRV-NRFANRHFSA-N 499.479 6.088 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 223619070 TZZHPAGSMPGRGB-HSZRJFAPSA-N 456.652 5.041 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 223670663 CKJWLWPXUDYYEC-SANMLTNESA-N 460.618 5.503 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 223684440 ZAIHMDMBYSFTTE-RXFWQSSRSA-N 481.011 5.576 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223827523 AGTMSJMEZAQMHB-LJQANCHMSA-N 471.041 5.492 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 223897912 KBCVAFFULYQHML-JOCHJYFZSA-N 479.448 5.713 0 40 JKAB Cc1cccc(Nc2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)cn2)c1 224024010 LQAKTPVORBAGRY-UHFFFAOYSA-N 467.038 5.822 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c(C)c1 224122215 SSWIPMWMBSKGSX-HHHXNRCGSA-N 495.044 5.540 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224458261 ZQCATVIJXLQRKT-AREMUKBSSA-N 460.593 5.231 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccc(C)cc1 224471256 GRBBIMVBKDMTTQ-UHFFFAOYSA-N 464.993 5.589 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 224582174 XFIOVRPBQVOVGY-DNQXCXABSA-N 471.538 5.226 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3sccc3C)cc2)cc1 224726600 VROJXLSREBTRSV-BJKOFHAPSA-N 473.623 6.430 0 40 JKAB Cc1ccc(CN(C(=O)CCc2cccc3ccccc23)[C@@H](C)C(=O)NC2CCCCC2)cc1 224755873 ZGABLKBIHUNMDA-QHCPKHFHSA-N 456.630 5.947 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 224902636 AWWLXXFCIUOYGH-LJAQVGFWSA-N 486.656 5.797 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 225211158 UZQNZOQAHFPHIM-RUZDIDTESA-N 470.654 5.705 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1Cl 225239358 XQGNBMQILSQFOF-DHIUTWEWSA-N 498.052 5.054 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 225304187 NRFRWNICNYUJJG-HOTGVXAUSA-N 485.839 5.666 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 225354405 JVIXIRSMKSEFAH-UIOOFZCWSA-N 490.028 6.959 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 225366860 JPDBCWLNQUUVEN-MUUNZHRXSA-N 491.075 6.137 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 225514702 QDTIOPIOFVQLTG-AREMUKBSSA-N 464.556 5.064 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1 225554490 ZQFWOKXUUQYVDC-WUFINQPMSA-N 495.652 5.436 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 225583294 CMFTXOUWBHIZAY-ZJSXRUAMSA-N 452.639 5.393 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)cc1 225707759 HSLOCLRDRNTSEN-IBGZPJMESA-N 473.455 5.134 0 40 JKAB C[C@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225918599 XOQKWEJPPLQOFG-FQEVSTJZSA-N 499.640 6.394 0 40 JKAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCCn3cc(C)cn3)cc2)CC1 257243013 IFEICPQTFNLLHG-GDLZYMKVSA-N 477.649 5.419 0 40 JKAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1 257259143 KXBHVPYYPQPHPD-DEOSSOPVSA-N 457.593 5.427 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc2O1 260837159 DSMUWAHLJKTWPO-OXJNMPFZSA-N 498.567 5.059 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408556626 KUSRVYLXEMODRK-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1NC(=O)c1cccc(Cl)c1 408556737 JLYYNYZGUAYIAM-MRXNPFEDSA-N 458.967 5.031 0 40 JKAB O=C1CS[C@H](c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)N1c1ccc(Cl)cc1 408557469 OCALAPPFBXSSJY-JOCHJYFZSA-N 464.801 7.004 0 40 JKAB O=C(COc1ccc(CNc2ccccc2)cc1Br)Nc1ccc(Cl)c(Cl)c1 408557576 OUKPUQLWPIXPHZ-UHFFFAOYSA-N 480.189 6.386 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1NC(=O)c1ccccc1 408562308 YVLSTZOUXMJJRJ-UHFFFAOYSA-N 464.465 5.157 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)c1ccccc1n2CC 408600059 SKORVZQCHVWJLG-UHFFFAOYSA-N 469.614 5.747 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 408646997 QWXJBWNTSDOOPL-UHFFFAOYSA-N 480.948 5.731 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 408668729 QZCFYKXQOHOQTP-SFHVURJKSA-N 478.386 5.734 0 40 JKAB O=C(COC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)c1ccccc1 408697130 HTEJTMSENFRBFH-UHFFFAOYSA-N 452.297 5.281 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccccc3)nn2-c2ccc(Cl)c(Cl)c2)cc1 408697451 JJRQGPCWBQNXEW-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)c2)CC1 408703560 SUWYDNDPFWLFLT-UHFFFAOYSA-N 496.243 5.973 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704027 IPDRIXUXROKMJT-HSZRJFAPSA-N 491.827 6.673 0 40 JKAB COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408801602 UVOKNPXCHHQLHW-YUDXSJRSSA-N 457.619 6.902 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)N1c1ccccc1Cl 409062102 NOVSZZVLROQZIB-BKUYFWCQSA-N 456.350 6.813 0 40 JKAB Cc1c(Cl)cccc1NCc1ccc(OCc2ccccc2Cl)c(Br)c1 409121861 YNCWAAIMYJXNFI-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2C)cc1 409125891 KSKZKEXHSBDJQN-FQEVSTJZSA-N 497.709 5.201 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1OC 409140078 HRYVITBBOXQDLW-KRWDZBQOSA-N 484.799 5.317 0 40 JKAB Cc1c(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1 409140687 HXXKCFLEJCGUFC-MFKUBSTISA-N 479.045 7.268 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)NC4CCCC4)c4ccccc34)C2=O)cc1 409145538 IRYLUOBGBGQMEK-UCQKPKSFSA-N 459.571 5.249 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2ccc(F)cc2)n[nH]1 409163404 RACNHDCQLHUEAV-GOSISDBHSA-N 496.395 5.109 0 40 JKAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409181789 DYAUEMVECZLFCH-BSQODDMMSA-N 479.624 6.374 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1cc(Cl)cc(Cl)c1 409207529 WAYGHMJUOGNJBL-UHFFFAOYSA-N 455.407 5.176 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)cc2)c1 409275764 WPIKWMYWBRQPKZ-WGOQTCKBSA-N 498.604 5.195 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)C2CCCCC2)c(C)c1 409367348 UDMGMGHPPLWKPM-UHFFFAOYSA-N 493.467 5.336 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)c(C)c1 409371029 AKOIKGCSMLPIOL-PXNMLYILSA-N 465.358 5.299 0 40 JKAB Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1S(=O)(=O)Nc1cccc(C)c1C 409411082 UDRGYUAJCAZAGU-UHFFFAOYSA-N 496.938 6.337 0 40 JKAB COC(=O)c1cnc(N2CCC[C@H]2COc2ccc(Cl)cc2)nc1CCc1ccccc1C 585266561 GZWSODBNXQUCLA-NRFANRHFSA-N 465.981 5.058 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCn3cc(Cl)cn3)cc2)CC1 585280999 VAQFKDLLSDQTKS-UHFFFAOYSA-N 484.040 5.292 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cccnc3C)CC2)C1 643579142 USWUBJHFJPNCHB-UHFFFAOYSA-N 463.666 5.520 0 40 JKAB COc1cccc(CN2CCCCCCCN(C(C)=O)c3ccc(Nc4ccccn4)cc3C2)c1 2037931563 MFFAVGDAVOEJOJ-UHFFFAOYSA-N 472.633 6.153 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccccc3Br)s2)c(C)c1 679262 JNQNXDNEUNLICR-UHFFFAOYSA-N 491.436 5.209 0 40 JKAB CCOC(=O)COc1c(OC)cc(Cl)cc1[C@H]1Nc2ccccc2C(=O)N1c1ccccc1 679664 CVKVEIXLKAHZSW-DEOSSOPVSA-N 466.921 5.062 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F 866516 FSHMKVOCALCREH-ZFWWWQNUSA-N 471.302 5.620 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccnc3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 883178 ZTAJQFRFZQVHIA-HXUWFJFHSA-N 456.615 5.178 0 40 JKAB C[C@@H](NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1 890879 NOMBEPJEERAQKP-QGZVFWFLSA-N 489.572 5.034 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 922051 LWQDKBTZELJGQW-AREMUKBSSA-N 480.605 5.662 0 40 JKAB O=S(=O)(c1ccccc1)c1cnc2c(Br)c(-c3ccccc3)nn2c1-c1ccccc1 988000 VMIRZJYJPSMZDJ-UHFFFAOYSA-N 490.382 5.659 0 40 JKAB COc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc1Cl 1020481 MFFYYYDVISUZMD-UHFFFAOYSA-N 490.006 5.109 0 40 JKAB CC(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)cc1 1320596 DCKPNWZOUXXYPB-SANMLTNESA-N 451.925 5.610 0 40 JKAB Cc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)cc1C 1332168 HPFVKKRFBIFLQV-SANMLTNESA-N 468.532 5.568 0 40 JKAB Cc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)SC4)cc1 1767129 BBGNOGRPUYYMKC-UHFFFAOYSA-N 464.681 6.616 0 40 JKAB CCCCOc1ccc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 1772032 NYUOGUDQBDSHBJ-HHHXNRCGSA-N 469.610 6.493 0 40 JKAB O=C(O[C@@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2N=C1O)c1ccccc1 1783986 KOTBPPVZDOOSLI-NRFANRHFSA-N 469.722 5.725 0 40 JKAB CCOc1ccccc1OCC(=O)N1c2ccc(Cl)cc2-c2c(ssc2=S)C1(C)C 2080850 OSWQVURVTCPNNP-UHFFFAOYSA-N 478.060 6.919 0 40 JKAB O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2o1 2119947 JWKRESHQXAUUFE-UHFFFAOYSA-N 465.288 6.452 0 40 JKAB biogenic CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)c1C 2164310 ABHDGJWGXDWXKY-UHFFFAOYSA-N 474.651 7.277 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C/c1cc(Br)ccc1OCCOc1ccccc1 2180119 CNLNFRGETGFYFG-LTGZKZEYSA-N 464.315 5.251 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccc(C)cc1 2255121 LGIQPRFPHAMPBU-RPWUZVMVSA-N 490.991 6.661 0 40 JKAB COc1cccc(NC(=S)N2CCc3cc(OC)c(OC)cc3[C@@H]2COc2ccccc2OC)c1 2717714 MUXCGQLJVOTHMQ-QFIPXVFZSA-N 494.613 5.096 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4)cc3N2)cc1OC 3011042 ATBKUNVBYWCIHQ-DNVCBOLYSA-N 480.874 5.466 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)cc(C)c4)cc3N2)cc1OC 3012103 AQLGTIKQXNJCMA-LAUBAEHRSA-N 474.483 5.430 0 40 JKAB CN(C(=S)Oc1ccc(C(=O)Nc2ccc(I)cc2)cc1)c1ccccc1 3117712 CMMUZZITHLZSJD-UHFFFAOYSA-N 488.350 5.344 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 3287007 OFXZMBGONPECRJ-HXUWFJFHSA-N 453.542 5.848 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(C(C)(C)C)cc1)N1C(=N2)C(Cl)=CC(Cl)=C1Cl 3309702 ZDTXVZCNXZOYFV-QFIPXVFZSA-N 497.857 7.696 0 40 JKAB O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1ccc(SC(F)F)cc1 3322571 ZHDGTCXASGKVGR-LFIBNONCSA-N 451.541 5.847 0 40 JKAB Cc1cc2oc(=O)cc(CSc3ncnc4scc(-c5ccccc5)c34)c2cc1C(C)C 3358506 ZQYZYTCQDYARRR-UHFFFAOYSA-N 458.608 7.189 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)c3ccccc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 3435816 MLCSXKOEKZTHTB-FQEVSTJZSA-N 457.643 7.484 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1 4120024 CBZOLCOULJHPLR-MDWZMJQESA-N 475.580 6.346 0 40 JKAB O=C(OC1CCCCC1)c1ccc(-c2ccc(-c3ccc(C(=O)OC4CCCCC4)cc3)cc2)cc1 4427946 QGAYGPBOWPMODC-UHFFFAOYSA-N 482.620 8.000 0 40 JKAB Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)c1C 6146780 GKWWZMHSNDFUHS-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2c(C)cccc2C)n1-c1ccc(C)cc1 6280278 MYHHILSNRVUUKA-HXUWFJFHSA-N 472.614 5.987 0 40 JKAB O=C(CSc1nnc(C2CCCCC2)n1-c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 6446306 DLYULWDUKBHIIJ-UHFFFAOYSA-N 498.652 6.625 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 6501250 TYTGQQPFKDTGQU-QYRZKEDASA-N 461.561 5.792 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)CCCOc3ccc(CC)cc3)c2C(=O)OC)cc1 8717790 MJKHLSGMMUHOIX-UHFFFAOYSA-N 467.587 5.961 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 8720873 BBRXBVOLGWCDDC-LINZTHPZSA-N 457.416 5.488 0 40 JKAB O[C@@]1(C(F)(F)C(F)F)CC(c2ccc3ccccc3c2)=NN1c1nc(-c2ccccc2)cs1 8750733 QKYQQWXKNQZTFN-HSZRJFAPSA-N 471.479 6.167 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)cc1 8828240 FACVEKSACCBAIF-QHCPKHFHSA-N 480.612 5.561 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccccc1I 8831864 RYSFLGISXOERMH-UHFFFAOYSA-N 453.283 5.395 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)c(F)c1F 8831913 PNMCJXHLGISVBT-UHFFFAOYSA-N 450.775 5.966 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)COc4cc(C)c(Cl)c(C)c4)c3)oc2c1 8831931 NZWLVODIEBEFQE-UHFFFAOYSA-N 455.341 6.744 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)c(F)c1F 8832009 XGJPKCLFFQQXLR-UHFFFAOYSA-N 458.411 6.237 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 8900148 HYBXLCSWQXHRTR-UHFFFAOYSA-N 495.406 7.867 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(Cl)c4Cl)o2)N3)C1 8922879 GWJGLKMMDJLKJA-FQEVSTJZSA-N 462.402 6.510 0 40 JKAB Brc1ccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1 9057701 FXLCROHGMOGEQA-UHFFFAOYSA-N 480.163 6.161 0 40 JKAB Clc1ccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1Cl 9057720 XVDUIWIRSPMMNT-UHFFFAOYSA-N 470.157 6.705 0 40 JKAB Cc1c([C@@H]2c3ccccc3C(=O)N2CC(=O)N[C@@H](C)CCc2ccccc2)c2ccccc2n1C 9096568 CYIFCJPTLVGNOB-WRONEBCDSA-N 465.597 5.169 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2cccc(C)c2)cc1 9307095 LQKXARDJBIOLON-UHFFFAOYSA-N 494.620 6.525 0 40 JKAB COc1ccc(C(=O)NCc2nnc(S[C@@H](C)c3ccccc3)n2Cc2ccccc2)cc1 9390778 GMVSSBQPPYEWRR-IBGZPJMESA-N 458.587 5.118 0 40 JKAB COc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2C2CCCCC2)cc1 9390798 WICBLSQSZZMQAE-UHFFFAOYSA-N 454.571 5.153 0 40 JKAB CCc1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)c2c1 9430866 XEASCVGWNBSBBC-UHFFFAOYSA-N 472.610 6.047 0 40 JKAB COc1ccc(CNCC[C@@H](c2ccc(OC(C)C)cc2)C2CCCCC2)cc1OC(C)C 9451084 JVRWVGCYDIVKLA-HHHXNRCGSA-N 453.667 7.113 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(F)cc3)nnc2[C@H](C)N2CCCCC2)cc1 9468667 MMHCEIOKYNMHTO-ZWKOTPCHSA-N 483.613 5.081 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nnc1-c1cccnc1 9616667 BBHAHJYBOTYKBK-QFIPXVFZSA-N 487.629 5.210 0 40 JKAB CCOc1ccc(-c2cc(=O)c3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3o2)cc1 9660270 YGCYHJVRKOQQKA-UHFFFAOYSA-N 475.497 5.137 0 40 JKAB biogenic CCOc1ccccc1NC(=O)[C@@H](Sc1nnc(-c2cccc(Cl)c2)o1)c1ccccc1 9729918 XIGDTZIXJPDICT-NRFANRHFSA-N 465.962 6.261 0 40 JKAB CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc21 10059089 XHFMAXJECFINRY-DEOSSOPVSA-N 458.396 5.354 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1)c1cccc(Cl)c1 10433843 MTMBVOMKSYSRAE-UHFFFAOYSA-N 491.012 6.226 0 40 JKAB CSc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1 11665718 OYFRSWVMLQBLAC-UHFFFAOYSA-N 495.651 5.018 0 40 JKAB CCc1ccc(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccco4)c3c2N)cc1 12250444 ONCHVNFUQJEJOS-UHFFFAOYSA-N 473.985 7.274 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(Oc2ccccc2)c1 12311365 JVQOMXNIAOSTBG-UHFFFAOYSA-N 450.560 5.214 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2Cl)s1)C1=C(c2ccccc2)SCCO1 12389709 NZWBBOZYTICZRE-UHFFFAOYSA-N 462.021 5.555 0 40 JKAB Cc1ccc(C)c(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1 12483372 BKUZEFLVACWPEN-MHZLTWQESA-N 460.643 6.131 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCCC4)sc3c2)cc1 12490173 BPTXCPZGRGENOI-UHFFFAOYSA-N 499.658 5.069 0 40 JKAB O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)C1c2ccccc2Oc2ccccc21 12570912 YZWMMSURVIUPIK-UHFFFAOYSA-N 477.560 5.739 0 40 JKAB C[C@H](OC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1nc2ccccc2c(=O)[nH]1 12691382 UFZFWRZAJGLUPP-HNNXBMFYSA-N 455.901 5.710 0 40 JKAB CCc1cc2c(=O)n(CCC(C)C)c(S[C@@H](C(=O)NC3CC3)c3ccccc3)nc2s1 12757892 BUOCIBQCPZVHHI-HXUWFJFHSA-N 455.649 5.179 0 40 JKAB O=C(CCCSc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F 12908468 QACJYISLCDBSCQ-UHFFFAOYSA-N 482.911 6.715 0 40 JKAB CCc1ccc(-c2noc(CS[C@@H](C)C(=O)Nc3ccc(Br)cc3F)n2)cc1 13015254 IJBMHGXNNFAJTK-LBPRGKRZSA-N 464.360 5.461 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2cccs2)CCC3)no1 13018064 DKHMDNDGXUWBSA-DTQAZKPQSA-N 459.527 5.265 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2cccc(C)c2C)cc1OC 13040532 TZFBQBOYRIHIHC-JQIJEIRASA-N 453.542 5.825 0 40 JKAB CC(C)[C@H](C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1 13098729 BQPOZSMFRPJCOJ-AWEZNQCLSA-N 455.455 6.010 0 40 JKAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 13129277 QVTVVCWKCTVLOC-KYRCVXBYSA-N 492.685 5.653 0 40 JKAB Fc1cc2c(c(CSCc3c(F)c(F)c(F)c(F)c3F)c1)O[C@@H](c1ccccc1)OC2 13131400 HMFLEHSAWIQJDW-QFIPXVFZSA-N 456.407 6.562 0 40 JKAB C[C@H]1CCC[C@@H](NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)[C@@H]1C 13137912 QKQPMFNHNDGCHO-QCBUCWTNSA-N 471.573 5.085 0 40 JKAB O=C(O)CCC(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 13303419 LLZZKDDEAGYORC-WYZZFHORSA-N 457.357 5.981 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500323 WMCCEXWQNPGGFD-AREMUKBSSA-N 486.664 5.676 0 40 JKAB Cc1ccc(-c2nnc(CSc3nnc4c5c6c(sc5nc(C(C)C)n34)CCCC6)o2)cc1 13502524 CPLJHVPTLLTGAG-UHFFFAOYSA-N 476.631 5.992 0 40 JKAB Cc1cccc(N2CCN(c3cc(-c4ccccc4)nc4cc(-c5ccc(F)cc5)nn34)CC2)c1C 13562707 MHAOZQWCDXCLOZ-UHFFFAOYSA-N 477.587 6.146 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 13669126 BYJFVGLXTCXHFN-MUUNZHRXSA-N 474.626 5.222 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CN[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)cs1 14198191 HMDWWMZNNSQBOW-XMMPIXPASA-N 451.592 5.476 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc(Cl)c(Cl)c1 14275286 HIFYTDGOXIDHOT-UHFFFAOYSA-N 477.760 5.977 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 14396325 MTIITDQZEBDFRS-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cn1c(Cl)cnc1CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1 14758500 OSZACVWOGNORNJ-UHFFFAOYSA-N 464.776 5.028 0 40 JKAB Cc1nn(-c2ccccc2)c2nc3cc(Nc4cccc(Cl)c4)ccc3c(-c3ccccc3)c12 16266093 FBNBXLPBGVDSFD-UHFFFAOYSA-N 460.968 7.946 0 40 JKAB CCCOc1c(Cl)cc(CNCc2cc(Cl)c(OCC)c(OCC)c2)cc1OCC 16448691 MENSVOFFZROZBT-UHFFFAOYSA-N 456.410 6.268 0 40 JKAB O=C(NC(=S)Nc1ccc(C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1)C12CC3CC(CC(C3)C1)C2 17155716 MBPWILNDAHDNHM-VWJNQZILSA-N 464.675 5.299 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(C(F)(F)F)cc2)N2CCOCC2)c1C 19938408 SJSWGQRIFVLPOI-FQEVSTJZSA-N 464.509 5.651 0 40 JKAB CSc1ccc([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 20023862 WLMUJRQFOPUWLM-PMACEKPBSA-N 482.671 5.258 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccccc2Cl)cc1 20456861 SADNMUPOUBNPSI-QHCPKHFHSA-N 469.006 5.038 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](CC(C)C)c2ccccc2)ccc1Cl 20459786 BUTDLNHTMJOMFC-QHCPKHFHSA-N 471.022 5.966 0 40 JKAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(SCc5ccccc5)ncnc4c23)CO1 20464002 PSWRMCOHKMEESF-UHFFFAOYSA-N 462.644 5.983 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1 20481046 CUJPDCMQKUGFQC-DEOSSOPVSA-N 466.603 5.322 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4ccc(Cl)cc4Cl)ccc32)cc1 20766073 CQHKJKVYDMBIIB-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1cccc(Br)c1 21580083 HBHZSWCYWHGJPB-UHFFFAOYSA-N 481.375 5.128 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 22232147 ZZKAFUAUSYDHRQ-UHFFFAOYSA-N 493.412 5.286 0 40 JKAB CCc1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 22278342 RNABMBBRVCRROU-UHFFFAOYSA-N 463.386 5.390 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 22427872 UWIRACPBPCIDJO-GDLZYMKVSA-N 484.621 5.405 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431460 BSAKLROBPPDBJZ-HSZRJFAPSA-N 491.440 5.765 0 40 JKAB Cc1ccc(CN(C)C(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22431828 LYAIMSHPNOOPJP-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(-c2ccccc2Cl)c1-c1ccc(OC)c(OC)c1 22715515 XIRKZDVLBNLXSK-UHFFFAOYSA-N 478.976 6.457 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccccc3C)n2-c2cccc(C)c2C)c1 27753287 IPVRCIZMZPZPHI-UHFFFAOYSA-N 499.640 5.738 0 40 JKAB O=C1CN(C(=O)c2cc(Br)ccc2Cl)[C@H](c2ccccc2)c2ccc(Cl)cc2N1 28048031 UJMMEJRAZAXPBW-OAQYLSRUSA-N 490.184 5.940 0 40 JKAB CCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)Cc1csc(-c2ccccc2)n1 28540183 INXANTNETRZDOW-UHFFFAOYSA-N 476.623 6.459 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(Br)o1 32116352 VXYCMKBXFXWNNG-UHFFFAOYSA-N 478.096 5.571 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(Cl)cc1Cl 32116738 AFIQRJNATIKECY-UHFFFAOYSA-N 478.129 6.522 0 40 JKAB O=S(=O)(c1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1)N1CCCc2ccccc21 32578451 WGOLIAVBHNZLKW-UHFFFAOYSA-N 492.453 5.944 0 40 JKAB CCN(C(=O)COc1ccc(C(C)(C)C)cc1)[C@@H](c1ccc(C)cc1)c1c[nH]c2ccccc12 32622432 PDYHRDTZXZVQLY-LJAQVGFWSA-N 454.614 6.791 0 40 JKAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S 35039523 RVMOSORGLHYUTA-XAJRUKRBSA-N 476.019 5.764 0 40 JKAB COc1cccc(N(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc3ncccc3c2)c1 35313110 GWIKJNGOBQYODT-MHZLTWQESA-N 499.636 6.142 0 40 JKAB CCCCOc1ccc(/C=C2/C(=O)N(c3ccc(C)c(Cl)c3)C(=O)N=C2O)cc1OCC 35352399 HYJLRQYEKBCUPE-LDADJPATSA-N 456.926 5.733 0 40 JKAB CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)c2ccccc21 35362255 LTYVYOZUPLGVTH-AWQFTUOYSA-N 455.486 5.175 0 40 JKAB CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccc(Cl)cc45)ccc32)c1-c1ccc(F)cc1 40391748 JAXDAIBZQCZORU-UHFFFAOYSA-N 486.938 5.185 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccc(OC(F)F)cc2)cc1 44088185 HTUHQRCVHDEZPK-UHFFFAOYSA-N 487.557 5.340 0 40 JKAB COc1ccc(CCC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cc(C)ccc4OC)c3)cc2)cc1 49422146 KYPQUNVVOZRYOZ-UHFFFAOYSA-N 498.583 5.081 0 40 JKAB Cc1ccc(C(C)C)c(OCCSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c1 59182089 MWJLGDVIVMTQTI-UHFFFAOYSA-N 490.694 6.929 0 40 JKAB CC(C)(C)c1ccc(C(=O)Oc2cccc(/C=C3\N=C(c4cccc(Cl)c4)OC3=O)c2)cc1 59195187 RPBJNLFLKDZHIK-HAHDFKILSA-N 459.929 6.201 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1c1ccc(Cl)cc1 59459841 PQYOHAWRBMJWTQ-WQRHYEAKSA-N 460.736 6.603 0 40 JKAB COc1ccc(-n2nc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c3ccccc3c2=O)cc1 64949682 FAVPCULUSIOPGR-UHFFFAOYSA-N 464.403 5.130 0 40 JKAB COc1ccc(OC)c(-n2c(SCc3ccccc3C(F)(F)F)nc3ccccc3c2=O)c1 67258980 BSRAAALARUTHSM-UHFFFAOYSA-N 472.488 5.714 0 40 JKAB O=S(=O)(c1ccc(F)c(Cl)c1)c1cnc2cc(F)c(Cl)cc2c1-c1cccc(F)c1 67335433 DXEGATQTIPDFFF-UHFFFAOYSA-N 468.283 6.459 0 40 JKAB Cc1cccc(Cl)c1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1F 67689916 UKXNVAUJQFYZLQ-UHFFFAOYSA-N 473.982 5.338 0 40 JKAB c1ccc(-c2nc(CN(CCn3cccn3)Cc3csc(-c4ccccc4)n3)cs2)cc1 70039712 RCKWSNKZVWHOHX-UHFFFAOYSA-N 457.628 5.833 0 40 JKAB CCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72214657 CVAIRYVVRKEYSE-OAQYLSRUSA-N 459.612 5.067 0 40 JKAB Cc1ccc(C(=O)[C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 72332585 BPONIWPOZOTVEY-WIOPSUGQSA-N 451.353 6.363 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccc(C)cc3)nn2[C@@H]1c1ccccc1 80325134 RFDZRLBGDDFXPT-RUZDIDTESA-N 497.624 5.815 0 40 JKAB C[C@@H](SC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCO2 97664267 WOKXYLOFNVRQAI-WMRWHDLOSA-N 489.528 5.059 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3onc(C)c32)cc1OC 102718386 PJYPMAZMKHYGDF-CRICUBBOSA-N 476.529 5.625 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@H]2C1=O 102734237 CRYCDDDPTISSKT-YPAWHYETSA-N 453.325 5.353 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(SC)cc3)cc2)cc1 216484355 QSQGKYFDUDTYGO-GOSISDBHSA-N 484.643 5.123 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1Cl 222558686 GJDSUJOMFAPQBB-ZHRRBRCNSA-N 465.421 5.267 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccccc3Sc3ccc(Cl)cc3)N21 222689999 WIIIESKIPIYIID-NLSFWIRASA-N 452.048 6.866 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(Cl)cc1 222987585 LOCNCLYUJAZAAE-HNNXBMFYSA-N 483.859 5.138 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223031296 QWKAALFGYSYRSW-NDEPHWFRSA-N 490.669 5.645 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCSc1ccc(Cl)cc1 223079101 HVKZWNNDXNPPKZ-MRXNPFEDSA-N 497.886 5.528 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F 223251869 YCKAEMBSIFTHHN-IRXDYDNUSA-N 495.458 5.153 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 223465810 PXMSJYCRHQHAIQ-LJQANCHMSA-N 477.070 5.555 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 223496081 KCUJFCOGWIGRTH-AREMUKBSSA-N 478.633 5.144 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 223536994 VIBSGHAEAGIOMK-RUZDIDTESA-N 499.482 6.801 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 223584409 ZFUONWDZAWXFRQ-HXUWFJFHSA-N 469.840 5.911 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 223753291 YBEKDRQXXQYSAG-QGZVFWFLSA-N 479.473 5.703 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 223867608 MHRPXZNSOBPIIU-UHFFFAOYSA-N 456.567 5.324 0 40 JKAB Cc1cc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)ncc1Br 224001901 ZQHHTCYJGWALEJ-UHFFFAOYSA-N 452.849 5.994 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c1 224006721 COXPPWQCJAVODV-JWQCQUIFSA-N 454.555 5.087 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(Nc4ccc5ccccc5c4)nc3)CCOCC2)cc1 224029028 UXOSPGXVRURZEV-UHFFFAOYSA-N 486.616 6.152 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 224156873 PDKSTNWMJVJWPQ-XMMPIXPASA-N 473.082 5.748 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccc(-c2ccccc2)cc1 224221743 BSARPMKPIHIDNX-UHFFFAOYSA-N 478.592 5.904 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)c1 224227360 YGNJWOWANMTSAV-RPWUZVMVSA-N 467.623 5.968 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccc2ccccc2c1 224312688 DPKFKIPPRWQVMM-UHFFFAOYSA-N 462.343 6.442 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c1 224376766 CQAKYILCAOZLMA-RRPNLBNLSA-N 468.626 6.181 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1ccc(Cl)c(C)c1 224543634 RVLPIPIFDDVGBJ-UHFFFAOYSA-N 464.776 7.185 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 224576155 DGHZAKJRAJRXGG-HHHXNRCGSA-N 490.669 5.344 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccc(OC)cc1 224599325 OOFZZLMDFICQCK-UHFFFAOYSA-N 474.326 5.827 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccn(C(C)C)c3)cc2)cc1 224695207 IZQMHXYGHWGQRT-RRPNLBNLSA-N 468.626 6.742 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 224711201 YPGNXWCRRJOAQO-QHCPKHFHSA-N 498.648 6.136 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224841275 VZBDEOGDIBNXMU-NDEPHWFRSA-N 456.630 5.319 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3ccccc3C(C)C)S(C)(=O)=O)cc2)c1 224842012 BNYADEASEQRUCB-UHFFFAOYSA-N 466.603 5.175 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)ccc1F 224915564 KNHKXFPGNAWPEZ-RRPNLBNLSA-N 470.617 6.422 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224925449 DWIYQGNFOUAYBC-LJQANCHMSA-N 475.460 6.019 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 224977636 KAQMOOSYQRCAIL-QZTJIDSGSA-N 477.468 5.014 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 225138762 FYIBLMCGOCWKJR-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1C 225201441 MILSEHJJWNJOFR-IBGZPJMESA-N 491.495 5.324 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(C)cc1 225232575 VGFKYXYDCPHEEZ-GOSISDBHSA-N 477.468 5.183 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225265778 ZQPOEAUDLMNMBL-WJOKGBTCSA-N 496.695 6.243 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225331466 ICWDVKJRGSEIHQ-MOPGFXCFSA-N 491.503 6.556 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C(C)C 225554239 SGOLUMITOAUCRJ-JWQCQUIFSA-N 461.635 5.028 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 225609789 QORDCDPJQAALRT-OAHLLOKOSA-N 471.425 5.308 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C2CCCC2)c1)Nc1ccccc1F 225621545 QKXJMPHPUSDTPC-JWQCQUIFSA-N 477.609 5.139 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 225642350 HAOULCLZPVTNHL-FOIQADDNSA-N 469.384 5.233 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C(C)C)c1C 225684369 DZDSTJMWFIXHGN-FTJBHMTQSA-N 475.662 5.391 0 40 JKAB CCOC(=O)c1cc(NC(=S)N[C@@H](c2ccccc2)c2ccc(C)cc2C)ccc1Cl 225768992 AKOURAPXVZOSOY-QHCPKHFHSA-N 453.007 6.210 0 40 JKAB COC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)ccc1OCC(C)C 225779758 CADGJQVQZGDBOR-UHFFFAOYSA-N 480.388 5.502 0 40 JKAB CC(C)Oc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)c2ccccc12 225923813 XOGREHWZCGXYAY-UHFFFAOYSA-N 493.000 5.256 0 40 JKAB CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1 253609381 KXWDMNPRHKRGKB-FFVSXXAKSA-N 498.836 9.910 0 40 JKAB biogenic CC(=O)O[C@@H](C)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 253614965 NNYJGPIGVZVGNC-CZQGRXOHSA-N 462.627 5.214 0 40 JKAB biogenic,in-vitro Nc1c(C(=O)c2ccc(-c3ccccc3)cc2)sc2nc(C(F)(F)F)c3c(c12)CCCC3 257173204 GMZSYKYGXVSVQS-UHFFFAOYSA-N 452.501 6.674 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(Cl)c(C)cc2OCC(=O)O)C1 257210342 BUEYVOIIVKCXOX-XJUOHMSHSA-N 466.361 5.253 0 40 JKAB CCOc1ccccc1-c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)[nH]n1 257236048 HAOSNGQRVBZTJY-LJQANCHMSA-N 474.536 5.213 0 40 JKAB CC(C)(C)C(=O)N[C@H](C[C@@H]1CCCCN1C(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1 257273275 NFXQTCWBVNMNOH-LAUBAEHRSA-N 462.421 5.677 0 40 JKAB Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4cccc(Cn5ccnc5C)c4)C3)n2)c1 257314582 UXPHGMFFECRMJS-XMMPIXPASA-N 467.573 5.150 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c(c3)oc3ccccc34)Oc3ccccc32)cc1 260854554 ZOWNLMDDUBFXKK-HHHXNRCGSA-N 498.560 5.489 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Br)cc2F)ccc1NC(=O)c1ccc(Cl)cc1 408617959 FGFSXLLBFJJZGP-UHFFFAOYSA-N 497.773 5.603 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc2C)c1 408619847 NYIWRSWDRGYNNJ-UHFFFAOYSA-N 452.620 5.111 0 40 JKAB CCc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 408662618 FXXBQKZKHUPIEC-OPJGWUQDSA-N 465.590 5.662 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc1 408668383 KVFPJQIZOURAGN-UHFFFAOYSA-N 481.335 6.013 0 40 JKAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408694897 JGURRWVHTJPOPC-OAQYLSRUSA-N 479.385 5.590 0 40 JKAB CC(C)(C)c1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Br)cc4)cc3)C(=O)O2)cc1 408737473 RHAQLCBLMAPTFU-JLPGSUDCSA-N 490.397 6.670 0 40 JKAB O=C1OC(c2cccc(Cl)c2)=N/C1=C/c1ccc(OC(=O)c2ccccc2Br)cc1 408761931 HYOZRWKNWBOAKI-UDWIEESQSA-N 482.717 5.666 0 40 JKAB S=C(Nc1ccc2ccccc2c1)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 408980041 TXQSXVJZUBAYFI-UHFFFAOYSA-N 484.588 6.716 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)N(C)C2=S)cc1 409036509 ROVQXGZFBASVCD-ONUIUJJFSA-N 467.594 5.693 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)C1=O 409060812 YFUROCIHKXCMIH-JAIQZWGSSA-N 494.382 6.012 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C1=O 409075632 SNJBFYTYUQEDSE-LBFZPMSMSA-N 484.332 5.309 0 40 JKAB CCc1ccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)cc1 409110641 XJTLSPSAOQWZGT-UHFFFAOYSA-N 465.218 7.509 0 40 JKAB COc1cc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccc(C)cc1 409116594 PTJUSLYPRBPMCS-SANMLTNESA-N 499.563 5.648 0 40 JKAB CC(C)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 409133615 LVEDHOOTRFPOPJ-UHFFFAOYSA-N 477.413 5.951 0 40 JKAB CC(=O)Oc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 409176960 CJQCZLPSIHOHTH-UHFFFAOYSA-N 494.330 6.174 0 40 JKAB COc1ccc(Cl)cc1C(=O)/N=c1\sc(-c2ccccc2)c(-c2ccc(C)c(C)c2)n1C 409196103 NGUXOVDRIUJQSH-SGEDCAFJSA-N 463.002 6.441 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)C34CC5CC(CC(C5)C3)C4)n2C)cc1 409207010 YOKANNCQTGXERB-OHYPFYFLSA-N 458.627 6.073 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C1=O 409210704 MAZRODGELKENBR-DKNZLLBESA-N 489.977 5.306 0 40 JKAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cc(C)ccc1C 409358127 KKMPDZCKIIUJGL-UHFFFAOYSA-N 492.432 5.134 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 409375041 DOXUXOOREQBAMO-UHFFFAOYSA-N 482.580 6.734 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409392609 SADRLIRXBLDKAR-CYBMUJFWSA-N 496.243 5.017 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1 585264626 GARHMYAPEWGSOX-SANMLTNESA-N 485.914 5.282 0 40 JKAB CCCN1CCCCCCN(C(=O)c2cc(OC)ccn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582125 LROYFMRFYHOYCR-VPUSJEBWSA-N 493.648 5.349 0 40 JKAB CCN1CCCCCCN(C(=O)COc2ccccc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582755 NBVPBWKLEPVBFC-DEOSSOPVSA-N 480.649 5.424 0 40 JKAB C[C@H](Oc1ccc(Br)cc1Br)C(=O)Nc1nc2ccccc2s1 642711 XMMVRNXUUQYGEP-VIFPVBQESA-N 456.159 5.227 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 720944 LODKKFIPSXKTSI-UHFFFAOYSA-N 457.264 6.036 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 875376 IVLPGSVDGMTUML-UHFFFAOYSA-N 473.617 5.403 0 40 JKAB CCOc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(F)c1 905105 KBEQGPADKUZGMX-UHFFFAOYSA-N 495.555 5.287 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)Nc3ccc(OC)cc3)cc2c1 916746 RICCJIZQRKEPCK-UHFFFAOYSA-N 457.599 5.498 0 40 JKAB CC(C)(C)[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(F)cc4)c4ccccc43)c2C1 944110 UIYFXKHSPNNSHV-MRXNPFEDSA-N 451.563 6.677 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 959927 BEJCLLQRNPOLDT-UHFFFAOYSA-N 480.351 5.332 0 40 JKAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 976335 CXIHUKMWMLRCAO-UHFFFAOYSA-N 483.947 5.622 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccncc2)cc1 976434 FIIPEHGQPZSGTM-UHFFFAOYSA-N 485.491 5.088 0 40 JKAB OCCn1c(-c2ccc(Br)cc2)cn2c(-c3ccccc3)c(-c3ccccc3)nc12 1097577 NZZHZIZFULSIJN-UHFFFAOYSA-N 458.359 5.892 0 40 JKAB Cc1sc2nc(SCC(=O)N3CCCc4ccccc43)n(-c3ccccc3)c(=O)c2c1C 1102750 NHMYXVZNJVAVEO-UHFFFAOYSA-N 461.612 5.136 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)Cc1c[nH]c2ccccc12)c1cccc(F)c1 1326964 OFUMCIBBXGUINL-HHHXNRCGSA-N 489.616 6.134 0 40 JKAB CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccccc2)n(C)c1-c1ccccc1 1585979 CCHWTLIFPWKRMG-UHFFFAOYSA-N 463.578 5.628 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)c(O)c2)c(C)c1 1862189 ZIRWNBVTMYTWEK-UHFFFAOYSA-N 459.571 6.067 0 40 JKAB O=C(Nc1nc(-c2ccccc2)cs1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2082303 OIIDAFVVRSEIBV-UHFFFAOYSA-N 486.394 7.040 0 40 JKAB Cc1ccc(S(=O)(=O)N(C[C@H](O)Cn2c3ccccc3c3ccccc32)c2ccccc2C)cc1 2272961 DRKBRLZDJOZSAM-HSZRJFAPSA-N 484.621 5.668 0 40 JKAB COc1ccccc1C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1 2632771 JWPCCNVIQARKEG-UHFFFAOYSA-N 461.587 5.868 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc(Cl)cc1Cl 2684225 UVEAQTUROWGXQI-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2OC)n2ncnc2N3)cc1OC 2707340 NJFCJSPWDJUSOJ-SXOMAYOGSA-N 482.540 5.254 0 40 JKAB C[C@@]12Oc3ccccc3[C@@H](NC(=S)N1c1ccc(F)cc1)[C@H]2C(=O)Nc1ccc(Cl)cc1 2962696 OJJHURBHTRNTKX-IMSXRSKXSA-N 467.953 5.278 0 40 JKAB Cc1ccc(SC(Sc2ccc(C)cc2)=C(Cl)COC(=O)Nc2ccccc2)cc1 3067618 DZCNZFADGUDADE-UHFFFAOYSA-N 456.032 7.844 0 40 JKAB Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2cccc(C(F)(F)F)c2)o1 3069929 NUZQHQVVDZBALD-UHFFFAOYSA-N 496.272 6.211 0 40 JKAB CCN(CC)CC(=O)N(Cc1ccccc1)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 3218387 FCSPMJBPUUGPTL-UHFFFAOYSA-N 461.675 6.733 0 40 JKAB CCCc1nc2ccccc2c(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)c1CC 3254798 KVKLHGPAMDLSJN-UHFFFAOYSA-N 466.581 5.812 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 3275374 GLEUARADSXRZHV-SSEXGKCCSA-N 490.603 6.392 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)c(Cl)cc1OC 3283219 LOXXKFREPNLTAA-UHFFFAOYSA-N 495.988 5.096 0 40 JKAB CC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 3286387 NOSSFAAZWZAGBB-UHFFFAOYSA-N 458.864 5.002 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)n2C2CCCCC2)cc1OC 3291453 WBCSYZQMINDXHR-UHFFFAOYSA-N 476.602 5.924 0 40 JKAB COc1cccc(CN(CC(=O)Nc2cccc(C)c2C)CC(=O)Nc2cccc(C)c2C)c1 3305754 YQTRRYANJSFSQD-UHFFFAOYSA-N 459.590 5.008 0 40 JKAB O=C(/C=C/c1ccccc1Cl)OCc1ccc(COC(=O)/C=C/c2ccccc2Cl)cc1 3319583 MUTXAXQRUNZLEK-WXUKJITCSA-N 467.348 6.507 0 40 JKAB CCc1ccc(N2C[C@H](C(=O)N(c3cccc(Cl)c3)c3nc4ccccc4s3)CC2=O)cc1 3345305 FIIINGUSDBLEAM-GOSISDBHSA-N 476.001 6.230 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccccc3C)n2-c2ccccc2)c1 3364747 KZGUCZGXNRUEMS-UHFFFAOYSA-N 492.670 5.566 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](Sc1nnc(-c2ccccc2)o1)c1ccccc1 3391817 DCSJGNALUULXRX-IBGZPJMESA-N 455.461 6.228 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCc3csc(CC(=O)Nc4ccccc4C)n3)c3ccccc3n2)o1 3451204 NIVMWNRKMFFDFH-UHFFFAOYSA-N 497.576 6.106 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@]2(Nc3sc4c(c3C(=O)N2c2ccccc2)CC[C@@H](C)C4)S1 3672046 GVZKHAHECVZDFS-DXPJPUQTSA-N 488.638 5.712 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1)c1ccc(-c2ccc(Cl)cc2)o1 3767947 KFVZDJCMRTVBMA-UHFFFAOYSA-N 483.738 7.967 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4Cc5c(c6ccccc6n5C)C[C@]4(C)[C@@H]3CC[C@@]21C 4707456 SFOFIYGIGSPKJY-OOFKOBRSSA-N 473.789 9.214 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(C)c4OC)cc3)nc2c1 5949815 JHVQOLAEMBKSBO-MRXNPFEDSA-N 473.598 6.452 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2-c2ccccc2)c1C 6443205 VBVALCCNFXHDSP-UHFFFAOYSA-N 494.620 6.347 0 40 JKAB COc1ccccc1OCCn1c(SCC(=O)c2ccc(Br)cc2)nc2ccccc21 8425918 ADCGECSCYDRLGA-UHFFFAOYSA-N 497.414 5.861 0 40 JKAB Fc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Br)s3)cs2)cc1 8426064 UTSWFWYEZIUVLB-MRXNPFEDSA-N 490.448 7.190 0 40 JKAB CCCCCC1CCC(c2ccc(-c3noc(C4CCC(CCCCC)CC4)n3)cc2)CC1 8434875 JTWYQLBNRPBSCK-UHFFFAOYSA-N 450.711 9.445 0 40 JKAB Cc1ccc(C(=O)N(c2ccc3oc4c(c3c2)CCCC4)S(=O)(=O)c2cc(C)ccc2C)cc1 8439012 GIICYNGBHLUVOP-UHFFFAOYSA-N 473.594 6.273 0 40 JKAB COc1ccc(CNC(=O)Cc2c(C)c3cc4c(C(C)(C)C)coc4cc3oc2=O)cc1OC 8751965 ROQXDZWHOITBCB-UHFFFAOYSA-N 463.530 5.021 0 40 JKAB O=C1CCCc2oc3c(Br)cc(NS(=O)(=O)c4ccc(Br)cc4)cc3c21 8765716 LORJTRPFJRRXIZ-UHFFFAOYSA-N 499.180 5.278 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1 8831444 WCPNBYFDBUNAET-UHFFFAOYSA-N 459.527 5.211 0 40 JKAB CCOc1cc([C@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCOC(C)C)ccc1O 8845502 FGBJFCZRAUWVQO-VWLOTQADSA-N 499.995 5.209 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S@@](=O)c1ccc(Cl)cc1Cl 8857015 TZAZXCKKZCUUGS-LJAQVGFWSA-N 463.769 6.932 0 40 JKAB CCCCCCc1c(Oc2ccc(C(F)(F)F)cn2)ccn(CCc2c[nH]c3ccccc23)c1=O 8873618 YKZUPCRBXBXECH-UHFFFAOYSA-N 483.534 6.901 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(N2CCCC2)c(Cl)c1 8901165 JOAWUMFTOABMKT-UHFFFAOYSA-N 488.607 5.726 0 40 JKAB Cc1ccc(NC(=O)c2c(Cl)nc3sccn23)cc1S(=O)(=O)Nc1cccc(Cl)c1 9139544 AZQSMRKMRYWRAR-UHFFFAOYSA-N 481.386 5.064 0 40 JKAB CCOc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccc(C)cc3)n2)cc1 9185135 UXOZBSSFHAFUNL-UHFFFAOYSA-N 483.597 5.908 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c(c2=O)[C@H]2CCCC[C@H]2S3)cc1 9231991 IBYBHPNBTHMTGA-LEWJYISDSA-N 493.654 5.412 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)cc2)cc1 9237047 RBGRUSJANUZOJW-XZOQPEGZSA-N 471.586 5.050 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)c(C)c2)cc1 9237058 TUUPARANAPSXNV-BJKOFHAPSA-N 485.613 5.358 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1 9237129 PLGIDHSILQJMPL-YADHBBJMSA-N 476.005 5.613 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(NCc4ccco4)s3)[C@@H](c3ccco3)C2)cc1 9256979 RPFOCYUVQBPYNC-LJQANCHMSA-N 479.587 5.115 0 40 JKAB COc1cc(OC)c(NC(=O)CSC2=NC3(CCCC3)N=C2c2ccccc2)cc1Cl 9614960 AESKOMGXOPTUMY-UHFFFAOYSA-N 457.983 5.201 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N[C@H](c1ccccc1)c1cccs1 9664521 OYPQBVFQLKQWHK-JOCHJYFZSA-N 464.591 5.479 0 40 JKAB CCc1ccc2ncc3c(-c4cccc(Br)c4)nn(-c4ccc(Cl)cc4)c3c2c1 9676147 FMGLHDXPZABTMZ-UHFFFAOYSA-N 462.778 7.219 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)c1ccc(Cl)cc1 9713543 APDHYJWZWCEGMN-UHFFFAOYSA-N 495.004 5.037 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)c3nnc(-c4ccccc4)o3)nnc2-c2ccccc2)cc1C 9728197 CURPXKMXZHSDLE-LJQANCHMSA-N 453.571 6.454 0 40 JKAB CC(C)Sc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Br)cc1 9840910 OZHMZBGHZISURR-UHFFFAOYSA-N 456.358 5.577 0 40 JKAB CCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccncc1 9883005 SVVNOKKJCHPTEU-UHFFFAOYSA-N 459.600 5.672 0 40 JKAB COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1ccc(C)cc1 9907074 HOGCMCPXDAIURQ-MHZLTWQESA-N 495.583 5.410 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3Cl)nnc2-c2ccccc2)c1 9924821 LNSQXIUIHMFHFX-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1C(=O)C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 10059221 IFHARPKGMKRACJ-MGBGTMOVSA-N 491.631 6.762 0 40 JKAB Cc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1NS(=O)(=O)c1ccccc1 10367083 RJJVLQQNARVCPS-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)CCNC(=O)c1ccccc1 10633391 ZOYNAHWCYJKASH-UHFFFAOYSA-N 487.003 5.030 0 40 JKAB CCc1c(C)sc2nc(SCC(=O)N(Cc3ccccc3)C(C)C)n(C[C@H]3CCCO3)c(=O)c12 11772528 KKWYUYHNQSOGJG-HXUWFJFHSA-N 499.702 5.037 0 40 JKAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3cc(C)ccc3C)cc2O)cc1OC 11866288 BQSANMYYLOQZCN-UHFFFAOYSA-N 457.530 5.311 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)Oc2cc3oc(=O)c(Cc4ccccc4)c(C)c3cc2Cl)cc1 11866681 DFMATYYDUIAUTI-UHFFFAOYSA-N 454.931 5.422 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3ccc(C)cc3C)(N3CCCCC3)C(C)(C)C)ccc21 12524746 FVVDGECVLPUEED-PGUFJCEWSA-N 485.656 8.789 0 40 JKAB CSCC[C@H](NC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2)c1nc2ccccc2[nH]1 12641230 LQZWAGIZSHLSCC-QNGPAHRJSA-N 473.686 6.320 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 12661046 QXTNRWMTDOXQFL-UHFFFAOYSA-N 474.051 6.382 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)nnc1-c1ccccc1OC 12774635 PSGBJPVYJHYIJB-QFIPXVFZSA-N 486.597 5.233 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)n1Cc1ccccc1 12776129 BOMOZXRXALLJMY-OAHLLOKOSA-N 487.412 6.321 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)NCc1ccccc1CN1CCOCC1 12918159 XCIAIOWVEYURDC-UHFFFAOYSA-N 499.636 5.249 0 40 JKAB CC[C@H](C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 13025644 YSRCABYLHXVCNG-MHECFPHRSA-N 450.604 6.302 0 40 JKAB CN(C(=O)c1ccccc1C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1)C1CCCCC1 13129904 IEVKVJATHWXWNE-UHFFFAOYSA-N 498.623 5.477 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)Nc1cc(Cl)ccc1Cl 13305172 ASEQSQBGMWQZFD-SIBCGJTDSA-N 483.162 9.158 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cc1c[nH]c2ccccc12 13496665 CMKZBDGBJVMHLX-GDLZYMKVSA-N 499.611 5.531 0 40 JKAB CC(=O)NC1(c2ccccc2)CCN(CC(=O)N(c2ccccc2)c2ccc3ccccc3c2)CC1 13562943 OSNGJGHSQSSNFG-UHFFFAOYSA-N 477.608 5.632 0 40 JKAB CCCn1c(SCC(=O)Nc2ccccc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 13583122 PJKMOMDQYLRUIG-UHFFFAOYSA-N 487.669 6.118 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3cccc(Cl)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609970 ZKRQVJYSUFEJLM-UHFFFAOYSA-N 485.030 6.331 0 40 JKAB CCOc1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 13669081 AOUAYMUEYGJHAT-VWLOTQADSA-N 466.990 5.765 0 40 JKAB COc1ccc(CN(Cc2ccco2)C(=S)Nc2ccc(C(F)(F)F)cc2)cc1OC 13721632 PKMQMOHZJXYKRE-UHFFFAOYSA-N 450.482 5.715 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@@H](C)Oc1ccccc1Cl 13870816 PONREJDJBXODBD-GFCCVEGCSA-N 485.824 6.129 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)cc1 13944547 BJAUDDXXFPZXQF-MRXNPFEDSA-N 498.008 5.011 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)cc2)cc1C 14006935 QQFDMYQSZVLGHZ-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 14121445 JRJUOWAWRJXSHC-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c(C)n1C[C@H]1CCCO1 14124227 SSWKKQLJMIHLPO-HXUWFJFHSA-N 465.619 5.084 0 40 JKAB Cc1sc2nc(SCC(=O)N3c4ccccc4C[C@H]3C)[nH]c(=O)c2c1-c1ccc(F)cc1 14134965 JVUXSYXFEJOCRW-CYBMUJFWSA-N 465.575 5.169 0 40 JKAB C[C@@H](NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 14358495 DEHKIUCKSSEHQA-HUTPOZJJSA-N 469.604 6.413 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccccc2)cc1 14398742 OUDHEEAMQCUEBB-UHFFFAOYSA-N 458.967 5.247 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)c3ccccc3C(=O)c3ccccc3)c2)c1C 14405462 QGFYNZGRRFPCAZ-UHFFFAOYSA-N 494.595 6.036 0 40 JKAB CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2cccc3c2N1C(=O)[C@]31SCC(=O)N1c1ccccc1 14671847 PEZCGDPDPNYLPN-WUFINQPMSA-N 489.040 6.108 0 40 JKAB COc1ccc(Br)c(-c2nnc(-c3ccccc3NC(=O)c3ccc(F)cc3F)o2)c1 14944262 OZFNFLKMTFVJCO-UHFFFAOYSA-N 486.272 5.705 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c2ccccc2)cc1 15322057 LUBMVSBWFZLBQV-VWLOTQADSA-N 483.033 5.342 0 40 JKAB COc1cn(CC(=O)Nc2ccccc2C(F)(F)F)c(CSc2ccc(Cl)cc2)cc1=O 15883901 JCZVIOZLFFWAKW-UHFFFAOYSA-N 482.911 5.460 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1cccc(Cl)c1 15895693 BQSNTWVQZXPLBK-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 16293513 JKPUQMKSQNDXJR-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CCOc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1F 16688714 KRYDNCXBOXJGBS-QFIPXVFZSA-N 474.370 5.389 0 40 JKAB COC(=O)c1c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC4)sc2c1CC[C@@H](C)C2 16756538 IKACXCVZUDBKMO-LLVKDONJSA-N 487.672 5.192 0 40 JKAB O=C1C2[C@@H](c3ccccc3)N(CN3[C@@H](c4ccccc4)C1[C@@H]3c1ccccc1)[C@H]2c1ccccc1 19300838 GQEOESVBSCGECK-NLNAHKHUSA-N 456.589 6.355 0 40 JKAB Clc1ccc([C@H](c2nnnn2C2CCCC2)N(Cc2cccnc2)Cc2ccccc2Cl)cc1 19348720 BYCJILXZCVQHRR-RUZDIDTESA-N 493.442 6.282 0 40 JKAB COc1ccc(OCc2nnc(SCc3nnc(-c4ccc(Cl)cc4Cl)o3)o2)cc1 19929347 WJOIQEKEQAYYRS-UHFFFAOYSA-N 465.318 5.306 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)cc1)S(=O)(=O)c1ccccc1 19937909 FRBFECQDFFTWLY-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)cc1 20024337 ZAHGCHFKKSOTDS-UHFFFAOYSA-N 480.483 5.525 0 40 JKAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 20061282 JJKKZNZGQCWCBR-UHFFFAOYSA-N 494.560 5.687 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1 20105374 ISBOQCYBPRRVFH-UHFFFAOYSA-N 486.684 5.988 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1)c1ccc(C)cc1 20107972 MJSLUPZVVMVFDG-RUZDIDTESA-N 482.671 5.488 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2ccc(Cl)cc2C)cc1 20111663 LYGHDVHUSOYDSK-SFHVURJKSA-N 474.985 5.169 0 40 JKAB COc1c(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc2ccccc2c1Br 20139286 UWKHEIOMTDDDJW-UHFFFAOYSA-N 486.749 6.269 0 40 JKAB CN1CCc2c(sc3nc(SCc4ccc(Cl)cc4Cl)n(-c4ccccc4)c(=O)c23)C1 20358135 UMOLWCIFJGFETB-UHFFFAOYSA-N 488.465 6.034 0 40 JKAB O=C(Nc1cccc(NC(=O)Nc2cccc(C3OCCO3)c2)c1)Nc1cccc(C2OCCO2)c1 20438185 SERAQDIMZOLIHT-UHFFFAOYSA-N 490.516 5.065 0 40 JKAB CC(C)C[C@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 20459204 QHWDXTWDIGYWHW-MHZLTWQESA-N 478.658 5.909 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccc(C)cc1 20460944 GPQWPCATYQTORG-LSYYVWMOSA-N 458.627 5.693 0 40 JKAB Cc1ccn2c(=O)cc(COc3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)nc2c1 21100393 AYBLRABBPXWOGC-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccc(Br)cc2)cc1 22276430 IFGAMFMEFQYXOM-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccc(Cl)cc2)cc1 22751125 VFPHSAFWYSMXQX-UHFFFAOYSA-N 492.786 6.436 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1cccc(Cl)c1Cl 22751176 JQQVSIRVYCJUFF-UHFFFAOYSA-N 492.840 7.050 0 40 JKAB Cc1cc(C)c2nc(N(Cc3ccco3)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1 22898957 HGPWCFNEFBYUEV-UHFFFAOYSA-N 468.600 5.293 0 40 JKAB C[C@H](NC(=S)Nc1ccc(F)cc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182460 JUPBSRPLIQMFOF-SBUREZEXSA-N 472.630 5.265 0 40 JKAB CSc1ccc(COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 23612090 MGTVTMUJZQWAAI-OAQYLSRUSA-N 450.585 5.036 0 40 JKAB COc1ccc(Br)c(C(=O)Nc2cccc(NS(=O)(=O)c3ccc(C)c(C)c3)c2)c1 25051806 PGPLIIYSEQMNRG-UHFFFAOYSA-N 489.391 5.128 0 40 JKAB C[C@H]1Cc2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3)ccc2N1C(=O)c1ccccc1 28207135 JJDHBCXFQLRRTK-FQEVSTJZSA-N 484.577 5.871 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3c(C)cccc3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209272 YPFMEBXCGVZPDL-UHFFFAOYSA-N 492.666 6.684 0 40 JKAB COc1ccc([C@H](C)NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1OC 30758372 YTIOTBURIUOCHO-AWEZNQCLSA-N 450.373 5.020 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2C)=C(C)N1 31830000 OGPKLGUNQJHQHC-UHFFFAOYSA-N 486.015 6.469 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 32114588 HXRYPWMAAUIUFP-UHFFFAOYSA-N 477.347 7.281 0 40 JKAB Cc1sc2nc(CSc3nnc(COc4ccccc4)n3CCC(C)C)nc(N)c2c1C 32848727 JLAAKOUUKIKGGJ-UHFFFAOYSA-N 468.652 5.399 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc(O)cc(-c2sc(-c3ccccc3)nc2C)n1 33170087 ACEIVURWNQIHGZ-UHFFFAOYSA-N 462.600 5.629 0 40 JKAB Cc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2=O)cc1 33691984 YEMIBHOPHDIRBA-LICLKQGHSA-N 468.884 5.732 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccccc3OCc3ccc4ccccc4c3)C2=O)o1 33861206 NKGJPKRJFBYINF-MFKUBSTISA-N 499.544 6.035 0 40 JKAB O=C1CCN(Cc2ccccc2)C[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 34580539 XKHKBVKPGDXSPY-MHZLTWQESA-N 461.605 6.086 0 40 JKAB Clc1ccc([C@H]2c3ccc4ccccc4c3O[C@H](c3ccc(Cl)cc3)N2c2ccccc2)cc1 34588103 RZSVLHZRNZDTKX-MFMCTBQISA-N 482.410 8.834 0 40 JKAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)N1N=C(c2ccco2)C[C@H]1c1cccs1 34872089 CLABKLSJPNOBER-OALUTQOASA-N 462.600 5.466 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3cccc(C)c3C)=NC2=O)ccc1OCc1ccccc1Cl 35645709 LUCHABQAKFOLJI-MFKUBSTISA-N 493.028 7.017 0 40 JKAB Cc1sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)c(C(=O)NCc2ccco2)c1-c1ccccc1 35897887 RFJLOACBINKFCY-KSCDAYEDSA-N 490.581 5.098 0 40 JKAB C[C@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]1ON(c1ccccc1)[C@H]2c1ccccc1 36006933 POFJLUIMNQZBLM-YZUZCNPQSA-N 453.325 5.435 0 40 JKAB CC(=O)Nc1sc2c(c1[C@H](c1ccccn1)N1CCN(c3ccc(F)cc3)CC1)CCCC2 54105755 XMUBAFYFBIOYRN-VWLOTQADSA-N 464.610 5.031 0 40 JKAB COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OCc1ccc(Cl)c(Cl)c1 59186517 GOMMXGVUBKRKAZ-MTJSOVHGSA-N 483.376 5.351 0 40 JKAB COc1ccc(OC)c(-c2csc3ncc(C(=O)Nc4ccc(Oc5ccccc5)cc4)c(=O)n23)c1 64788070 BSGKKZBKFCSGBP-UHFFFAOYSA-N 499.548 5.485 0 40 JKAB COc1ccc2[nH]c(CCN3C(=O)c4[nH]nc(-c5ccccc5)c4[C@@H]3c3ccccc3OC)cc2c1 66087591 AZNPOBYWIZWWGZ-NDEPHWFRSA-N 478.552 5.363 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc(Cl)cc3[C@H](O)c3ccccc3)o2)cc1Cl 72229921 AEEFXAVPLIYNLS-XMMPIXPASA-N 452.337 6.896 0 40 JKAB CC1=C[C@@H](CNC(=O)CC(C)(C)CC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2cccc(C)c2[nH]1 72321021 MRPNKRLPBYQGHR-ACRUOGEOSA-N 453.627 5.276 0 40 JKAB biogenic,in-vitro CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 72333444 MDIFXLIZEYAQDB-UHFFFAOYSA-N 452.967 5.104 0 40 JKAB CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 101216934 QELXDQHSKNAKKE-GSDHBNRESA-N 490.531 5.064 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@H]3C2=O)c(C)c1 102752175 HBQJJBSTVTVRNC-XPWALMASSA-N 477.358 5.117 0 40 JKAB CC(C)CCn1c(SCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)nc2cc(Cl)ccc2c1=O 108877007 KXUGVRWDUMTELB-OGNFBWPZSA-N 462.059 5.129 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(I)c2)cc(Br)c1OCC 108907138 AUCNSNZCAAXMQF-UHFFFAOYSA-N 490.135 5.103 0 40 JKAB CCCCC/C=C\C/C=C/C[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 199013549 OQMAKWGYQLJJIA-FFZAZIJGSA-N 491.713 6.434 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 222415923 ORZLVACBSNYINO-QFIPXVFZSA-N 465.034 5.353 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222547051 FKSWCRRKGAASRE-HHHXNRCGSA-N 493.047 5.440 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 222557014 BANMETHVJZRSCN-OAQYLSRUSA-N 467.462 5.559 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 223066377 LMXIOVVNWCIWJP-IRXDYDNUSA-N 451.394 5.013 0 40 JKAB CC[C@@H](NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223119630 VRESQYZZBBMNLS-HSZRJFAPSA-N 496.595 5.398 0 40 JKAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223216026 TXBCISOFHBUROD-MHZLTWQESA-N 495.038 5.968 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 223216113 WUTHDCQKKQCGPK-AREMUKBSSA-N 478.633 5.144 0 40 JKAB O=C(NCc1cccnc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223318523 DEKSBFATBJDRBA-NDEPHWFRSA-N 499.998 5.200 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(Cl)cccc1Cl 223453274 WMDXLONHYIYHJX-DEOSSOPVSA-N 487.402 5.451 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1 223734006 WIUJDXBYJBLEQH-QHCPKHFHSA-N 489.454 5.168 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1OCC 223894903 UEOZVCCWLYSDMH-HXUWFJFHSA-N 484.612 5.032 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 223990432 FXGZYOODXOZODT-JOCHJYFZSA-N 463.043 5.164 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 224028985 DIUILBHHXNBXLK-FQEVSTJZSA-N 450.604 5.466 0 40 JKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 224105304 AWVWSXBDNDURJL-UHFFFAOYSA-N 454.979 5.019 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccccc1C(C)(C)C 224175634 YQCYLHXKQBARGH-UHFFFAOYSA-N 481.592 7.616 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224280452 YBWXWPBPOYKWKF-HHHXNRCGSA-N 486.656 5.545 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 224281749 LZIARZOCQJBTLN-AREMUKBSSA-N 497.466 6.092 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224337793 LQUNCEVJUPWMAM-IBGZPJMESA-N 479.448 5.650 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1c1ccc(Br)cc1 224503529 MAGOLPBTTUCPDN-XZOQPEGZSA-N 481.463 6.328 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1 224594145 KVVXEVBWHWLUGQ-SANMLTNESA-N 466.622 5.064 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 224595950 QCEQZGYZAKFSNX-GOTSBHOMSA-N 464.953 5.548 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224605069 HSFYYMMDLFQUOQ-XMMPIXPASA-N 473.082 5.482 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n(-c2ccccc2)c1C 224622201 MVGWWJRNDBSVKE-CLJLJLNGSA-N 454.599 5.680 0 40 JKAB Cc1ccc(CN(C(=O)CCSc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224734430 OXQUHPUGTGEAJF-QFIPXVFZSA-N 452.664 5.652 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224738989 SYOWOTDFVCMDDJ-HHHXNRCGSA-N 490.669 5.093 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)c1c(Cl)cccc1Cl 224929315 ASXCHJAWJXRVET-UHFFFAOYSA-N 467.418 5.190 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 224930011 BCHDLUQCVICYDE-VWLOTQADSA-N 466.984 5.186 0 40 JKAB COc1ccccc1CNC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224946164 ADKWGOCKVIWYBL-UHFFFAOYSA-N 463.331 5.710 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 224955119 YMPSUWPDWYHINN-AREMUKBSSA-N 496.623 5.363 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1cccnc1 225037560 ZRBAHDKKZHNEBG-KAYWLYCHSA-N 482.657 5.359 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)ccc1C 225059421 CSLNNQIQSXZZLF-RUZDIDTESA-N 450.623 5.247 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1OCC 225061582 LOEVSQMKWBDOGC-UHFFFAOYSA-N 468.575 5.154 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 225169327 KSGARZUKCXEGIN-HXUWFJFHSA-N 456.627 5.315 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 225273915 YKAJYNIRLQDNKD-DEOSSOPVSA-N 491.459 5.937 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 225275611 JCUNZYLBXPQZLX-HSZRJFAPSA-N 479.423 5.931 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225282040 HYYKZSLTFLKWRA-UONOGXRCSA-N 490.258 6.175 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225335327 GVHHIQQSMOFHIP-ZWKOTPCHSA-N 493.475 6.002 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC2CCCCC2)cc1 225347412 CNUDCJABWDUHTQ-MHZLTWQESA-N 464.650 5.447 0 40 JKAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(OCCSc2ccccc2)cc1 225363732 DZMOUORYPATQQK-UHFFFAOYSA-N 468.003 6.282 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225424663 DMICZRCAHBBUIJ-MSOLQXFVSA-N 465.034 5.087 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 225724725 XFMIXMPOLZWJLU-WZONZLPQSA-N 495.516 6.257 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2n1Cc1ccc(Cl)cc1 225787428 JZQDGVHETMRYJK-UHFFFAOYSA-N 498.935 5.584 0 40 JKAB CCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(I)c1 226334485 SCXMJBCOOVFOTK-UXBLZVDNSA-N 487.131 5.209 0 40 JKAB Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@H]3C)c(=O)[nH]c2c1 229846355 SIYPEUUINDWSSW-NIYFSFCBSA-N 468.605 5.177 0 40 JKAB C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 253532291 RLTDMRMWVUCOAI-IQEBLIMMSA-N 470.694 6.724 0 40 JKAB biogenic,in-vitro Cc1cc(Nc2cccc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccnc5[nH]ccc35)C4)c2)nc(C)n1 257257292 KOXRJMSGJAJVBI-ZEQRLZLVSA-N 466.589 5.339 0 40 JKAB COc1ccc2c(c1)O[C@@](C)(CCCC(C)C)[C@H]1CC3(CO[C@H]21)CN(C(=O)OC(C)(C)C)C3 257263982 LSJARCJETNWYJE-SYVJQLTCSA-N 459.627 5.987 0 40 JKAB CN1C(=O)C2(CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)C[C@@H]1Cc1cccc(F)c1 257285361 PGSOPFLAOZZIKD-SANMLTNESA-N 470.588 5.040 0 40 JKAB O=C(N1CCC[C@H](Cc2cnc3ccccc3c2)CC1)C1(Cc2ccc(F)cc2)CCOCC1 257288242 PTMDCXZACNFWFY-QFIPXVFZSA-N 460.593 5.585 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 257326940 WZEIVOLOHUCXQS-CAKYRVLISA-N 490.084 7.332 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1Cl)c1ccc(Cl)cc1 408531194 ORUPCULZZKLZRB-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(F)cc1 408585830 JDVTYJUXYSOCFX-UHFFFAOYSA-N 497.375 5.284 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccc(C)c(C)c4)CC3=O)cc2)cc1C 408638611 SUCKOTBIUWEDHI-HSZRJFAPSA-N 471.553 5.492 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3CC(=O)N([C@H](C)c4ccccc4)C3)cc2)c1 408644032 QPELUQYMTIVSPW-GGAORHGYSA-N 456.586 6.459 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)Nc1ccc(Cl)c(Cl)c1 408648466 YHWLQCNUWPZRIN-UHFFFAOYSA-N 469.299 6.143 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(C)C)cc3)c(C)c2)cc1C 408675242 SWRXALUIPFLZLU-UHFFFAOYSA-N 466.603 5.554 0 40 JKAB COc1cccc(C(=O)[C@@H](CC(=O)c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 408683165 KPIXEAKOXKEKIQ-HSZRJFAPSA-N 491.392 5.609 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2cccc(Cl)c2)cc1Cl 408698759 PELBBJLVVLDFCU-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB O=C(NCc1ccccc1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705088 YAUJXCGOPFPEFT-XMMPIXPASA-N 471.409 5.698 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705213 ZTXFRFHINJFYNL-WINIVTDRSA-N 479.045 5.865 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 408918054 FPFMBCGEQPWYNX-CAZKKTPXSA-N 499.191 5.897 0 40 JKAB COC(=O)c1ccc(NC(=O)c2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1 408977344 IKWOEMQNCKWRQJ-UHFFFAOYSA-N 471.563 6.126 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 409004655 PQKKIKWAOXKTIY-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)Cc2ccccc2)c(C)c1 409062692 ZASFURZBBCYPNX-UHFFFAOYSA-N 450.604 5.058 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(I)cc1 409133829 QOCQKTGGUIVZGK-UHFFFAOYSA-N 452.144 5.470 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 409136616 SBIFZALTDHYFOY-UHFFFAOYSA-N 491.440 5.952 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1OCC 409154391 ABEMYDNJVFTVCU-MOSHPQCFSA-N 476.392 5.873 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O)Nc1cccc(Cl)c1 409159448 UEQXFLYFHGWXQT-LPYMAVHISA-N 478.957 5.594 0 40 JKAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3cccc4ccccc34)cc2)N2NC=NC2=N1 409179816 NSWAZFLPNTUPJR-AREMUKBSSA-N 468.557 5.295 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409191052 RRIXSCAGFAGTOS-MBNTZHJCSA-N 452.359 6.420 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409233857 UFDVNPKOLSHTFQ-KGENOOAVSA-N 475.994 5.699 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C1=O 409236266 FXSILOKBUXNUNJ-XDHOZWIPSA-N 480.355 5.240 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(C)c(Cl)c3)cc2Br)c(C)c1 409376485 YKDBOVYOUJFVDB-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)ccc1Cl 409383557 ZYHSVEHLZBHMON-UHFFFAOYSA-N 450.951 5.333 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2cccc(Cl)c2Cl)cc1 409409264 GORFADPCZDJDBR-UHFFFAOYSA-N 489.490 5.145 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 409410773 PPUFXXLVYCUPQL-UHFFFAOYSA-N 489.062 5.137 0 40 JKAB COc1cccc(C(=O)N2CCCCCCN(C(=O)c3ccc(F)cc3)Cc3ccccc32)c1 2037885030 QZNIDBSGJJLQFV-UHFFFAOYSA-N 460.549 5.698 0 40 JKAB Brc1ccc(CSc2nnc3c(n2)[nH]c2ccc(Br)cc23)cc1 725101 LHTMARKBLOSEOU-UHFFFAOYSA-N 450.159 5.323 0 40 JKAB O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1 1324307 CWZYRICGIPWDCV-UHFFFAOYSA-N 453.970 5.506 0 40 JKAB CCOc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1 1333164 YVDPEWGGMYNPAT-SANMLTNESA-N 484.531 5.037 0 40 JKAB CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1ccc(Oc2ccccc2)cc1 1353717 SSWUEYVUFPSCNZ-UHFFFAOYSA-N 497.526 6.179 0 40 JKAB COc1ccc(CCN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=O)Nc2ccccc2)cc1OC 1371086 YMPUOEKIUSLSJU-UHFFFAOYSA-N 485.584 5.439 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(OCc2ccccc2Cl)cc1 1418606 XYIXSXNQANAFNH-VWLOTQADSA-N 486.959 5.500 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1C 1864157 AWHRZOJNNNXGGP-RMKNXTFCSA-N 467.356 6.005 0 40 JKAB O=C(Oc1c(Br)cc(Br)cc1Br)c1ccccc1F 1883633 APPOXYGTINNXGI-UHFFFAOYSA-N 452.899 5.332 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)COc1ccc(F)cc1 2068834 MJGQTCOBZOKMPQ-UHFFFAOYSA-N 461.605 6.405 0 40 JKAB CCc1ccc(-c2cc(C(=O)NCc3ccccc3OC)c3cc(Br)ccc3n2)cc1 2105304 LOSACZJMNLJMLV-UHFFFAOYSA-N 475.386 6.165 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(C)cc2)cc1 2226920 DJXUSWOHORNJPI-LJQANCHMSA-N 491.060 7.140 0 40 JKAB CSc1nc2n(n1)[C@@H](c1cccs1)C1=C(N2)c2ccccc2O[C@H]1c1ccccc1Cl 2336797 PPGHRDKZBCWZPC-SFTDATJTSA-N 465.003 6.275 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccccc3Cl)c3nc4ccccc4nc23)cc1C 2399809 CPYNQLNPAHLXGE-UHFFFAOYSA-N 476.989 5.318 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)n1 2413193 PLUFAMSUDLINBU-HXUWFJFHSA-N 495.398 6.194 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccccc2OC)CCCC3)cc1 2435928 ZPPGKBHUWCOJFP-UHFFFAOYSA-N 491.591 6.681 0 40 JKAB COc1ccc(S(=O)(=O)c2c(Nc3c(C)cccc3C)sc(C(=O)c3ccccc3)c2N)cc1 2699223 ZYSZOIASTFMVMD-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB Clc1ccc(-c2cc(-c3ccc(Cl)c(Cl)c3)n(-c3ccccc3Cl)n2)cc1Cl 2733286 UTCFFYKYWXPKQZ-UHFFFAOYSA-N 468.598 8.473 0 40 JKAB COc1ccc(Cl)cc1/N=c1\oc2c(C)ncc(CO)c2cc1C(=O)Nc1ccccc1Cl 2955523 GSRQMPLTMHUVCT-OLFWJLLRSA-N 484.339 5.429 0 40 JKAB COc1ccccc1OCCOc1ccc(Br)cc1/C=C1/N=C(c2ccccc2)OC1=O 2984194 JIVXBHBHRXQWSB-CAPFRKAQSA-N 494.341 5.260 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cc(-c2cccs2)nc2ccccc12 3175506 PXVVPEJWMJCUDZ-UHFFFAOYSA-N 492.423 7.102 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2OC[C@@H]2CCCO2)sc2c1CCCC2 3196000 QJKHRAOKBIGERO-HNNXBMFYSA-N 453.564 5.048 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1 3219184 LSAFGJSCJJMAEH-UHFFFAOYSA-N 458.583 5.667 0 40 JKAB O=C(O[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc2c(c1)OCO2 3253857 GKGGYMAEJMIZKM-FQEVSTJZSA-N 477.822 5.624 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 3301784 HODSAFQORBREJR-UHFFFAOYSA-N 471.626 6.735 0 40 JKAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)C1=O 3341057 HZLDFMDJUCWZOD-VWLOTQADSA-N 497.979 5.426 0 40 JKAB O=C(COc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Br)cc1 3343162 HQBQGKUCJMKEBL-UHFFFAOYSA-N 493.279 5.738 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cccc(C(F)(F)F)c2)sc2c1CC[C@H](C)C2 3373401 CUGKUZIVSUAYHO-QWHCGFSZSA-N 483.508 5.252 0 40 JKAB COc1ccc(C)cc1-n1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nc2ccccc2c1=O 3439389 VUSUGCFTOLWYQV-UHFFFAOYSA-N 473.598 5.431 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4Cl)cc3N2)cc1 3584082 BYAWDLZKDTYXLF-WBVHZDCISA-N 485.293 6.111 0 40 JKAB O=C(O)C[C@H](Cc1cc(F)c(F)cc1F)NC(=O)OCC1c2ccccc2-c2ccccc21 4242023 FKTSFHXFCVESHF-HNNXBMFYSA-N 455.432 5.028 0 40 JKAB Cc1cccc(C)c1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc4c(c3)OCO4)c2c1N 6443434 CHIIZJBAQBPQCX-UHFFFAOYSA-N 493.588 6.810 0 40 JKAB CCCCCCOc1ccc(-c2ccc(-c3noc(-c4ccc(CCCCC)cc4)n3)cc2)cc1 6472073 SXBSCIJXEAHMOC-UHFFFAOYSA-N 468.641 8.762 0 40 JKAB CCCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1ccc(OC)c(OC)c1)c1ccccc1F 6481368 NGVDDFLPLHNWCE-QFIPXVFZSA-N 456.558 5.107 0 40 JKAB CC(C)(C)OC(=O)Nc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 8699169 WYLWBBYGCWMWES-XMMPIXPASA-N 488.540 5.698 0 40 JKAB Clc1ccc(Cn2c(-c3cccnc3Cl)nc3cc(Cl)c(Cl)cc32)cc1Cl 8733622 MJELJOHTALUVPS-UHFFFAOYSA-N 457.575 7.414 0 40 JKAB CCOCCCn1c(SCc2nc(-c3ccccc3Cl)no2)nc2sc(C)c(C)c2c1=O 8753524 COOAHSFVWYTJHV-UHFFFAOYSA-N 491.038 5.497 0 40 JKAB C/C=C/c1ccc(OCCn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)c(OC)c1 8755522 KLWGMMJJUGZAGR-YNYHDPJCSA-N 481.596 5.986 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccccc3)CC2=O)cc1 8828220 YFNAFIKZXIPOAD-QFIPXVFZSA-N 469.585 5.815 0 40 JKAB Cc1nc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)ccc1I 8832024 RQWYSKIORQLSRL-YRNVUSSQSA-N 464.690 5.560 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3n2)cc1Cl 8832158 NYLLUNXYUASOKY-UHFFFAOYSA-N 455.345 5.832 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)c1 8832782 WTJOSBDPJSOTFJ-UHFFFAOYSA-N 489.597 5.440 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(Br)cn1 8833095 JGTAAFWSSQXKEV-XBXARRHUSA-N 497.201 5.937 0 40 JKAB O=C(COc1ccc(Br)cc1)Oc1cc(-c2ccccc2)c2oc(=O)sc2c1 8915400 ABLPVCXSNFPIBJ-UHFFFAOYSA-N 457.301 5.268 0 40 JKAB COc1ccccc1-c1nc2c(c(SCc3ccc(F)cc3)n1)Cc1c(CO)cnc(C)c1O2 9116357 KRZRNVWLDVCQHA-UHFFFAOYSA-N 475.545 5.476 0 40 JKAB Cc1cccc(-n2c(SCC(=O)NCc3ccccc3)nc3c(c2=O)[C@H]2CCCC[C@@H]2S3)c1 9232044 VXTBPHONFLALME-SFTDATJTSA-N 477.655 5.081 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)c(C)c1 9291711 PZQIEIGSQXECJF-ZRBLBEILSA-N 466.459 5.373 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 9309079 DOTPOBRMUNHRHO-UHFFFAOYSA-N 499.379 5.701 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3)c3cc(Br)cc(C)c3n2)cc1 9371758 XGNLIGJMOUXUID-UHFFFAOYSA-N 465.778 7.187 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2Br)NC(=O)N1C1CC1 9413100 FWAZHMCBIICDBI-IBGZPJMESA-N 494.311 5.609 0 40 JKAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(NC(=O)c2cccs2)cc1 9449004 IJOONUVGXGQSGZ-UHFFFAOYSA-N 457.559 5.238 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C1CCCCC1)N(C)C 9491116 RQQLMIYHNDHXEI-SFHVURJKSA-N 498.466 5.428 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)n2nc(SC)nc2N3)cc1 9497294 XYLYHDSZAVJDGW-FCHUYYIVSA-N 460.584 5.630 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1c2ccccc2Oc2ccccc21 9511220 LVNHAPZAZOVOAC-UHFFFAOYSA-N 474.557 5.197 0 40 JKAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)C1=O 9632799 AFQWLUZYFCPKQI-VWLOTQADSA-N 479.989 5.287 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nnc(-c3cccs3)n2C2CC2)C1=O 9646145 VIAZXTZXXDUQHE-GOSISDBHSA-N 473.023 5.309 0 40 JKAB Clc1cccc(-c2noc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)n2)c1 9669358 ISBMSPMCMPSDPY-UHFFFAOYSA-N 474.373 5.841 0 40 JKAB COc1ccc(NC(=O)[C@H](Sc2nnc(-c3cccs3)n2C2CC2)c2ccccc2)cc1Cl 9669837 ZKZURNKUDQDECZ-OAQYLSRUSA-N 497.045 6.476 0 40 JKAB Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2CCC(c3nc4ccccc4[nH]3)CC2)cc1 9713579 VPULVSAXLGUTFJ-RUZDIDTESA-N 483.641 5.490 0 40 JKAB Cc1ccc(-c2nnc(CCC(=O)Nc3cccc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)o2)cc1 9783708 WSJXARVXEIZLPY-UHFFFAOYSA-N 496.976 5.071 0 40 JKAB CSc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)c1 9909466 FYCHQYJXQZGWOC-UHFFFAOYSA-N 488.019 5.291 0 40 JKAB COc1ccc(/C=C/c2nc(-c3ccccc3O)n(CC(=O)c3ccc(Br)cc3)n2)cc1 9927398 OWLUOSGQPPPVRW-OVCLIPMQSA-N 490.357 5.475 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12)c1ccc(-c2ccccc2)cc1 10246953 LXRADBIJNDNHED-UHFFFAOYSA-N 490.515 6.376 0 40 JKAB CC(C)c1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)C(c2ccccc2)c2ccccc2)n1 12007872 FQIQOSUYZFPFKO-UHFFFAOYSA-N 479.540 5.110 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4cccc5ccccc45)ccc32)cc1 12033863 ZNUZKIXUGAWFSD-UHFFFAOYSA-N 486.593 5.171 0 40 JKAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)NCCC3=CCCCC3)[nH]2)cc1 12112510 OPPGEEDGVYBYEX-UHFFFAOYSA-N 495.670 5.317 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)c2)C1 12421518 DPXXDORGXHTVCO-CALCHBBNSA-N 495.626 5.475 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1Cc1ccccc1 12494064 ANZRYEHMCVDHPJ-UHFFFAOYSA-N 464.978 5.386 0 40 JKAB Cc1ccc(P(=Nc2ccc(Br)cc2)(N2CCCCCC2)N2CCCCCC2)o1 12575296 ISNPJFXCFJYSEI-UHFFFAOYSA-N 478.415 7.091 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 12599862 ZFQAOMAQGURLNJ-JDITYXQVSA-N 480.004 6.716 0 40 JKAB CCOc1ccc(Oc2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)c2ccc(C)o2)cc1 12676918 CXWCAIFLHOKMBR-UHFFFAOYSA-N 472.563 5.062 0 40 JKAB COc1ccc(-c2csc3nc(C)nc(Sc4nnc(-c5ccccc5Cl)o4)c23)cc1OC 12763791 RMTVVSPPMFRWGN-UHFFFAOYSA-N 497.001 6.539 0 40 JKAB COc1ccc2c(-c3cc4ccc(OCc5c(F)cccc5Cl)cc4oc3=O)cc(=O)oc2c1 12884516 ZHTCCSBIXNOVCG-UHFFFAOYSA-N 478.859 5.947 0 40 JKAB biogenic COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)cc2)c1OC 13026053 QJYSYEHOEYNABI-XMMPIXPASA-N 462.546 5.052 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc(C)ccc2C)cc1OC 13026446 UDDLMJQHQFTXOZ-SANMLTNESA-N 476.573 5.361 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CN4CCC[C@H]4c4ccc5c(c4)OCCO5)[nH]c(=O)c23)cc1 13031627 SMECTHQUQAYBRH-FQEVSTJZSA-N 473.598 5.377 0 40 JKAB Cc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)c2c3c(sc2n1)C[C@H](C)CC3 13065312 WHWXEWBOUOCFLE-LLVKDONJSA-N 451.539 5.874 0 40 JKAB CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CSc1nc2ccccc2s1 13133849 ZDEMTIVBWKPKPP-UHFFFAOYSA-N 457.602 5.430 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CCC2 13150010 RWPGAMRVKXMDAW-CAPFRKAQSA-N 482.605 6.586 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500471 ZKVGHTOYAZVVCG-QHCPKHFHSA-N 478.666 5.429 0 40 JKAB C(=C/c1ccc(-c2ccccc2)cc1)\C1=NN(c2ccccc2)[C@H](c2ccc(-c3ccccc3)cc2)C1 13511403 WAARXRCYPUVPJO-YGFGJXNSSA-N 476.623 9.041 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)c1c(ncn3nc(Cc4ccccc4)nc13)O2 13554616 KEFFVXSXIGLPDJ-HSZRJFAPSA-N 460.497 5.088 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC 13628207 PWLFYTJLEWHMJH-MHWRWJLKSA-N 458.558 5.906 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13682828 XWWKEUBCAGOGIB-MHZLTWQESA-N 484.577 5.090 0 40 JKAB COCCCn1c(-c2cccc(S(=O)(=O)N3CCCCCC3)c2)cs/c1=N\c1ccccc1 13758237 VFQPGIWXPDJPAG-QPLCGJKRSA-N 485.675 5.050 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@H](C(=O)N3CCCCC3)c3ccccc3)o2)cc1 14071407 WYIOUPNRLOFIGH-QFIPXVFZSA-N 450.608 5.429 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4C)cc3O)nc2c1 14270190 WQYZXGQGIHECPX-UHFFFAOYSA-N 461.543 5.018 0 40 JKAB COc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)ccc1-c1cc2ccccc2oc1=O 14273200 HALXXDXAALKKKI-UHFFFAOYSA-N 463.917 5.918 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3cccnc23)nnc1-c1ccc(Cl)cc1Cl 14517423 ZIPFFLGYWHRTPR-UHFFFAOYSA-N 458.374 5.551 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)OC(=O)/C=C/c3c(C)nn(Cc4ccc(C)cc4)c3C)o2)cc1 14640663 SABUUEWFXVDYRA-DAMWEWLOSA-N 472.545 5.233 0 40 JKAB CC(=O)Nc1cccc([C@@H](C)N(Cc2ccccc2)C(=O)COc2ccc3ccccc3c2)c1 14729575 FJKFFVAVGLUVTD-OAQYLSRUSA-N 452.554 5.967 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H]([C@H](C)CC)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 15783610 GIHMYYMZVVCWAD-VSDWSMLSSA-N 476.646 5.965 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@]2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1 16138905 SUBKCYUIIQFQAV-LJAQVGFWSA-N 474.589 6.225 0 40 JKAB O=C1S/C(=C/c2cc(Br)cc(Br)c2O)C(=O)N1c1ccccc1 16488331 MKZXPINDEIYSOV-NTUHNPAUSA-N 455.127 5.158 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 16545301 IBMBQVWAZWZFBC-UHFFFAOYSA-N 480.033 6.568 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccc2cn[nH]c2c1 16789181 BVMKAIJBFXODEJ-UHFFFAOYSA-N 460.950 5.195 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)c1 16837175 NEDNMSHRAYHYRQ-UHFFFAOYSA-N 493.654 6.061 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3c(-c4ccc(C)cc4)csc3c(=O)n2C)cc1 16846102 YZLDMXQIASLRGE-UHFFFAOYSA-N 465.600 5.100 0 40 JKAB CCc1ccc(-c2csc3ncn([C@H](CC)C(=O)Nc4ccc(Cl)cc4Cl)c(=O)c23)cc1 16897712 FKWPHZOEFMYSQP-HXUWFJFHSA-N 486.424 6.584 0 40 JKAB CC(C)c1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 16903291 WJLJUZWLOLUPIX-QPPBQGQZSA-N 487.575 5.259 0 40 JKAB COc1ccccc1CNc1nc(Nc2cc(C)cc(C)c2)c2cnn(-c3ccccc3)c2n1 17010881 DTRXPMQHAOQQJJ-UHFFFAOYSA-N 450.546 5.797 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)ccc1Cl 19933059 UCTGZBNBNSYTPW-HSZRJFAPSA-N 484.961 5.136 0 40 JKAB C[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 20049608 FYTZGEUVJOZVDL-FQEVSTJZSA-N 451.566 6.774 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1ccc(CN2CCCc3ccccc32)cc1 20110146 QVCNSTZURCOCTQ-UHFFFAOYSA-N 482.365 5.805 0 40 JKAB O=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)C1(c2ccccc2)CCCC1 20153567 CIGHENKXDOEANT-UHFFFAOYSA-N 454.979 5.417 0 40 JKAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CC12CC3CC(CC(C3)C1)C2 20168183 DNEJROINHFLHQN-UHFFFAOYSA-N 458.023 6.790 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccccc5)c4)cc3n2)s1 20213030 DDDWQGLNLXOJGT-UHFFFAOYSA-N 496.518 5.536 0 40 JKAB Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 20491161 MDVSJAVQDUAZJE-ZEQRLZLVSA-N 486.572 5.312 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1ccccc1Br 20529099 AGTCBJICQGSGKF-XNTDXEJSSA-N 490.401 5.063 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c(Br)c1 20611174 TWSYWHWAKMQCBH-UHFFFAOYSA-N 483.341 5.265 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(SCC(=O)Nc3ccc(C)cc3C)s2)c(C)c1 20749140 PTTWVCGSNDEAGX-UHFFFAOYSA-N 472.661 5.233 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)cc1 21796324 VIVWGCVUYIOAQY-UHFFFAOYSA-N 473.580 5.358 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 22090400 FYRNFUMTDNMBDJ-HXUWFJFHSA-N 484.625 5.023 0 40 JKAB Cc1ccc(N2CCC[C@H](C(=O)N(Cc3nc(-c4cccc(C)c4)no3)C3CCCC3)C2)cc1 22255732 HMFVCJFUTOVDNH-QHCPKHFHSA-N 458.606 5.541 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1 22574753 ARHBGEZBAKEBHV-MRXNPFEDSA-N 464.953 5.614 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4cc(Cl)ccc4C)nc23)cc1 23126915 JFNAQAPIMZBKQC-UHFFFAOYSA-N 470.019 5.663 0 40 JKAB CCCCCN/C(NC(=O)c1ccccc1)=C(/Sc1ccc(Cl)cc1)c1ccccc1 27529791 BLCNBYOKVOLMOI-IZHYLOQSSA-N 451.035 6.968 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CN(C)CC(=O)Nc4c(C)cccc4C)cc3)sc2c1 31157645 RNUYZBGXKHLBFN-UHFFFAOYSA-N 472.614 5.398 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)CN(Cc1ccc(Cl)cc1)[C@H](C)Cc1cccs1 32836187 QYVZLODPMBUKRN-QGZVFWFLSA-N 486.037 5.440 0 40 JKAB CCCc1c(C(=O)Nc2ccccc2C(=O)OC)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026842 YHJUJEOQRFVMIB-UHFFFAOYSA-N 481.512 5.067 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C 33652833 WVQODUOOUZOIFD-LJQANCHMSA-N 497.879 6.678 0 40 JKAB O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)SC1=S 35039257 DSNAKQUWCRZMFB-PXLXIMEGSA-N 495.025 5.394 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc4oc(-c5cccc(F)c5)nc4c3)o2)cc1C 35127401 WONWJFQDXPEQPA-UHFFFAOYSA-N 485.540 6.638 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2sc3ncn(C4CCCCC4)c(=O)c3c2C)cc1 35672406 DMGOLSDELYHLAO-UHFFFAOYSA-N 467.591 5.481 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 38755376 CSTDDERMGUVSMH-SFHVURJKSA-N 487.021 5.647 0 40 JKAB CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(Cl)cc1 40395926 DFWPSFAZVOOHBA-UHFFFAOYSA-N 468.948 5.046 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3ccc(C)cc3)n2-c2cccc(C(F)(F)F)c2)cc1 44087736 XRHQUWDXIKRZOZ-UHFFFAOYSA-N 497.542 6.606 0 40 JKAB O=C(N[C@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320330 AREGUKFAPOBHGQ-MUUNZHRXSA-N 479.532 6.013 0 40 JKAB CC(C)c1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 44840723 XULLXOPVNGPIIP-QGZVFWFLSA-N 472.994 5.670 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(OC(C)C)cc3)ccc2C)cc1C 44883380 XQTGJVKRKVVSKD-UHFFFAOYSA-N 466.603 5.130 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nc3ccsc3c2=O)c1 57488342 MBOHRBNDUYIQNA-UHFFFAOYSA-N 463.628 5.918 0 40 JKAB Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)Nc1ccccc1-c1ccccc1 58999618 HLSJYKBYYVXCGR-UHFFFAOYSA-N 464.949 7.021 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1 62269759 GDSPGJREPNXYLB-MHZLTWQESA-N 481.552 5.171 0 40 JKAB CCc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 64558193 USGQHUAYGNKLCD-JOCHJYFZSA-N 467.974 5.542 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1ccc(F)cc1F 67216455 MDZUOCOLGYNMII-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1ccccc1Cl 67217605 XYXSQAOYXIDEMM-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB CC[C@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 72215298 YKMAMMHUROOUQS-REWPJTCUSA-N 487.666 5.846 0 40 JKAB Cc1ccc([P@](/C=C2\N(C)c3ccccc3C2(C)C)(=Nc2ccc(C)c(Cl)c2)N(C)C)o1 89643339 LECTUYYCIRQVMG-YSPVKNQESA-N 467.981 7.454 0 40 JKAB O=C(NOCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1)c1ccccc1 95947482 HBCNRPSACIRPHR-LZMZUMLESA-N 465.553 5.171 0 40 JKAB COc1ccc(/C=C2/N=C(S[C@H](C(N)=O)c3ccccc3)N(c3cc(C)cc(C)c3)C2=O)cc1 96248602 MMQNYRONAKPZHD-DFOZZHOTSA-N 471.582 5.016 0 40 JKAB Cc1c(CC(=O)NC[C@H]2CCCN3CCCC[C@H]23)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 96343544 XZPWPQUJWAGMDW-WZONZLPQSA-N 464.606 5.068 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(O)=C2[C@@H]1c1ccc(OC)cc1 100429379 BBQVFDXBFYEXJW-DFXYEROKSA-N 482.580 6.664 0 40 JKAB Cc1cc(C(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)n(-c2nc(-c3ccc(Cl)cc3Cl)cs2)n1 101570217 JMPVXTLILKGKGQ-ATNYBXOESA-N 475.445 6.166 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Cn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)C1 102242953 XQUIWWWSJDPICE-HFJWLAOPSA-N 486.443 6.349 0 40 JKAB O=C(COC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1ccc(Cl)cc1F 102419083 OFMBDHPCKCFGNX-BHRWCRGXSA-N 458.755 5.085 0 40 JKAB O=C(c1cccs1)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1cccs1 102662012 BZEHHUXYBVOOMB-PPHZAIPVSA-N 482.630 7.674 0 40 JKAB COc1ccc([C@H]2CC3=Nc4onc(C)c4[C@H](c4ccc(OC)c(OC)c4OC)C3=C(O)C2)cc1 102732921 TZNHVILKXUDMCK-HJPURHCSSA-N 476.529 5.625 0 40 JKAB CC1CCN(C(=O)[C@@H](C)OC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(Cl)cc2)CC3)CC1 103127220 AAIPCQMJCKWUIG-JUJXNAJKSA-N 489.015 6.179 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 110498573 CAXXVHLIZSJIPE-FVFGSGHDSA-N 459.011 5.095 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccccc2OC(C)C)cc1)S(C)(=O)=O 113963228 NPLKNFRKFWFSEH-UHFFFAOYSA-N 466.603 5.309 0 40 JKAB CC(=O)O[C@H]1CCC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@]12OC(C)=O 118932421 AVMYLYDWLFJTGS-XSCODNMYSA-N 488.753 7.725 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O)N1CCCCC1 205793537 KUSALXSKEVWTEX-KOEQRZSOSA-N 486.593 5.468 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)C2=O)c1 214616907 SUTMIHSMDPABOL-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2ccc3ccccc3c2)cc1 222763958 CLSPNAIHZQQKBO-UHFFFAOYSA-N 479.001 5.389 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 223022604 KGPQZRGUDWTDGU-QGZVFWFLSA-N 456.995 5.503 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 223097796 JOKODACJFXMDQG-KRWDZBQOSA-N 465.034 5.087 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 223350495 MVWNHDNALYNFEF-ABYGYWHVSA-N 470.657 5.709 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1C(C)C 223357761 GKUITNXWGZTSFX-FQEVSTJZSA-N 472.651 5.183 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(CC)cc1 223412166 MGAIEESYSRDWKE-KRWDZBQOSA-N 465.421 5.268 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1C 223449307 YHKMWPKPKGEFCG-CLOONOSVSA-N 499.032 5.099 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccccc2)cc1 223492407 WHCQUIVWAPNGSV-UHFFFAOYSA-N 486.593 5.171 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 223540484 NGNZZHBMDPFYHE-FQRUVTKNSA-N 481.011 5.576 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223807605 HNDDRBUAJMJQGS-QGZVFWFLSA-N 463.405 5.157 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223830414 YAIKMKJILQPYNW-RRPNLBNLSA-N 468.626 6.065 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 223866654 KYWBULODESSTLS-UHFFFAOYSA-N 470.550 5.972 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223875273 KBCZVZPKKNQMEU-ZEQRLZLVSA-N 461.974 6.186 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC1CCCC1 223977269 YPXUBPZYPCTVOV-KRWDZBQOSA-N 463.405 5.157 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 224033609 FYVLVSANMKMTPB-HSZRJFAPSA-N 461.071 5.339 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)n1C 224124001 IDBBBVPXCBTEQR-GPQYOKEHSA-N 494.108 6.041 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224204310 UNZVQUNQOJVBKK-SFHVURJKSA-N 481.489 5.725 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 224279995 CNGDYUPLOUUVSJ-XMMPIXPASA-N 456.627 5.234 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)c1 224292095 QHUVZUGFFDFZFW-PKTZIBPZSA-N 459.644 5.740 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)c1 224294261 GYWDRFVGGCOBAW-LOSJGSFVSA-N 459.018 6.320 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 224630893 PZMVJFQMEHZFGA-OAQYLSRUSA-N 465.421 5.260 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1CSc1ccccc1 224650010 QSMDKYYKQPEOQI-UHFFFAOYSA-N 451.588 5.367 0 40 JKAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccc(OC)cc3)cc2)c1C 224735477 PUZQAEOFIOGDAQ-VSGBNLITSA-N 498.652 6.498 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 224740606 AMNDEIGVPVZXME-DEOSSOPVSA-N 458.643 5.255 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 224740858 KTEMLTXMEZFXJK-JOCHJYFZSA-N 465.034 5.292 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846949 GRUZHXBOICSHNM-NDEPHWFRSA-N 456.630 5.319 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1F 224911404 LNLBNXURMTZBLO-ZEQRLZLVSA-N 498.410 7.273 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)ccc1Br 224944113 IGOMTOMZCMNGDX-XZOQPEGZSA-N 481.463 6.246 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225279393 TXANGOCNJWJFKN-NRFANRHFSA-N 485.452 5.699 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 225329394 AZWMUXPLKNBJEB-NDEPHWFRSA-N 489.059 5.972 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225332684 RWDLBRJJDVCLCY-JOCHJYFZSA-N 493.475 6.003 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 225342971 RQRDEXAYDASVGU-MUUNZHRXSA-N 488.697 5.785 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1c(Cl)cccc1Cl 225352053 ILJAWKCDVKPLGL-DEOSSOPVSA-N 491.459 5.801 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 225360434 SALPTEOHKBABLO-OAQYLSRUSA-N 485.452 5.699 0 40 JKAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Cl)c1)Nc1ccccc1 225500239 DFKRJJOZPYLLMZ-JWQCQUIFSA-N 488.016 5.137 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225505168 TUYVSXGRBMVFLB-OAQYLSRUSA-N 466.628 5.018 0 40 JKAB C[C@@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C1 225550837 AMRDKWHOTKYQTM-OAQYLSRUSA-N 455.042 6.291 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225656073 NNPXFERMFQBIHP-CJFMBICVSA-N 454.630 5.778 0 40 JKAB CC(C)(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c1 225702655 YNFJKSFADFTWNH-KAYWLYCHSA-N 497.668 5.793 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c(C)n1C 225703043 AHBOGRGQUPIXBT-RRPNLBNLSA-N 483.641 5.191 0 40 JKAB Cc1cccc([C@H](NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c2ccccc2)c1 225717456 ZJDDQWXTUWNILE-HSZRJFAPSA-N 452.601 5.020 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 225718966 SDGXPTDQZUOBLW-KSFYIVLOSA-N 483.867 6.302 0 40 JKAB O=C(COc1cccc(C(F)(F)F)c1)Nc1ccccc1SCc1ccc(Cl)cc1 225813430 VGYBPFKQWCTMQA-UHFFFAOYSA-N 451.897 6.669 0 40 JKAB COCCOc1ccc(NC(=O)C2(c3ccccc3)Cc3ccccc3C2)cc1C(F)(F)F 225955348 BBSQPFBNUFIEPI-UHFFFAOYSA-N 455.476 5.406 0 40 JKAB O=C(OC12CC3CC(CC(C3)C1)C2)c1cc(Cl)c(Cl)c(-c2cc3ccccc3oc2=O)c1 226357982 HBIHDEVLHWJSRM-UHFFFAOYSA-N 469.364 6.892 0 40 JKAB Cc1c(C(=O)O)c2ccccc2n1C(=O)c1ccc(-c2ccc(Cl)cc2Br)o1 226766743 KSTCRNXPDALDSN-UHFFFAOYSA-N 458.695 6.012 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C 245190598 WCGUUGGRBIKTOS-ZAXFWRBJSA-N 456.711 7.090 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccccc4)N4c5ccc6ccccc6c5C=C[C@@H]4[C@@H]3C2=O)c(C)c1 247889819 UYDRRVYKOISVMA-RYTSNQFKSA-N 498.582 5.729 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)N[C@H]3CCCN(Cc4ccccc4)C3)c1O)OC2(C)C 257267744 MIPABCHZQVKTLR-NZRJUOQRSA-N 462.634 5.477 0 40 JKAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCC3=CCCCC3)CCOCC2)c1 257300575 RUVYHDLVTRFREB-UHFFFAOYSA-N 451.582 5.847 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@H](c2nccnc2Oc2ccccc2F)C1 257301296 RXVFVSDKECKBOK-IBGZPJMESA-N 471.492 5.010 0 40 JKAB Cc1c(C(=O)N2CCCC[C@@H]2C[C@H](NC(=O)C(C)(C)C)c2ccccn2)oc2ccc(Cl)cc12 257304144 SKGKAIQYJWGLSF-KNQAVFIVSA-N 482.024 6.078 0 40 JKAB O=C(O)CN(Cc1ccc(Br)cc1F)C(=O)c1cccc(OCc2ccc(F)cc2)c1 257321624 WCKNQKSZCPJDKZ-UHFFFAOYSA-N 490.300 5.033 0 40 JKAB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C 257373528 AAJIHHYEPHRIET-FTBJJLDKSA-N 456.711 6.629 0 40 JKAB endogenous,in-man CC1(C)CC[C@]2(CO)C(=C3C=C[C@H]4[C@](C)(CC[C@H]5[C@@](C)(CO)[C@@H](O)CC[C@]54C)[C@]3(C)C[C@H]2O)C1 257521008 QGNVMEXLLPGQEV-QJSDVWEBSA-N 472.710 5.005 0 40 JKAB biogenic,in-vitro CN([C@H](Cc1cc(Cl)ccc1Oc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1 260679665 VHTRHQXKNAWSJR-HXUWFJFHSA-N 480.369 5.102 0 40 JKAB COC(=O)c1cccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)c1 408542460 LRLKJVFUWVZNPD-MYYYXRDXSA-N 482.561 5.713 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C)c(Cl)c2)cc1 408584265 NPFAVGYEHRTDIK-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cn1c(COc2ccccc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21 408595485 JGBVTRBKPJSXQH-UHFFFAOYSA-N 460.584 5.316 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(C)c(Br)c2)C(=O)O)o1 408631914 HDSWTOMYONNWEC-PXNMLYILSA-N 481.755 5.687 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccccc3OCc3ccccc3)C(=O)O)n[nH]2)c1 408634652 WBXUOOVRTZNWAX-UCQKPKSFSA-N 489.553 5.286 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C(=O)N1CCCCCC1 408693028 BOSPBYIVIBVWFN-UHFFFAOYSA-N 494.613 5.091 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C1=O 408818759 QMCRXSDYRXSOHS-NVNXTCNLSA-N 456.720 5.487 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 408819395 RUKURHUCTHCYFH-BKUYFWCQSA-N 486.376 6.822 0 40 JKAB O=C(O)c1ccc(COc2ccccc2/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 408866975 IQBRDWMSWFKRBV-XKZIYDEJSA-N 479.941 5.854 0 40 JKAB COc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409002858 BQDBXODBROPUPL-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409005304 UQDLLGKNWFOVHU-UHFFFAOYSA-N 450.604 5.256 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C1=O 409014321 XGHZYRDPPGGGAX-NNLQFVHNSA-N 454.350 6.546 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O 409021222 ZFGHLGIDKHWJRO-MDBUFAAASA-N 480.811 6.516 0 40 JKAB Cc1ccc(C)c(NCc2cc(Br)cc(Br)c2OCc2ccc(F)cc2)c1 409120833 UZPCWSNWMYAZKZ-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)c4ccccc4)C3=O)cn(Cc3ccccc3F)c12 409135440 QUMHRVBICDSGBP-YSMPRRRNSA-N 498.579 6.310 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)c(C)c1 409171930 DXGVZXHYXWDSQP-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C2=O)c(C)c1 409179705 UFEZFPCTVPYBED-MTJSOVHGSA-N 450.491 5.378 0 40 JKAB Cc1ccc(-c2sc(NC(=O)CCC(=O)c3ccc(C(C)C)cc3)nc2-c2ccccc2)cc1C 409193492 DTDTULZNZRDDAF-UHFFFAOYSA-N 482.649 7.819 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Sc4ccccc4)cc3)C2=O)cc1 409232153 OGIFKDOWSOITII-PXLXIMEGSA-N 476.579 5.521 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCc1ccc(Cl)cc1 409337454 UFCXIWBHUVRVPC-UHFFFAOYSA-N 481.017 6.964 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1 409393086 VGQWWVSRENJCQN-UHFFFAOYSA-N 499.032 5.452 0 40 JKAB CCCOc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc3ccccc3oc2=O)c1 606422375 SGECODMPRPELSJ-UHFFFAOYSA-N 479.536 5.365 0 40 JKAB O=C1NC[C@@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)C1CCC(F)(F)CC1)C2 643558916 HDCJFHWTHHFULM-XMMPIXPASA-N 482.999 5.457 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCc3snnc3C)cc2Cc2cccc(c2)C1 2037949490 JNLCJCOGJOLQFC-UHFFFAOYSA-N 478.662 5.142 0 40 JKAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cccc(OCc2ccccc2)c1 684475 PNHQKINWWAVDMP-SANMLTNESA-N 484.581 5.674 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 726445 VEWVZFQWZRCDIC-UHFFFAOYSA-N 493.258 5.247 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)c(Cl)c3N2)cc1 867072 MTSYHSDIWBWCBE-ZWKOTPCHSA-N 462.903 5.478 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1cc(Cl)ccc1Cl 890776 OITQOLBHHWLPCB-UHFFFAOYSA-N 476.282 6.339 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1ccc(F)c(Cl)c1 890789 DARYAQRITYMWDQ-UHFFFAOYSA-N 459.827 5.825 0 40 JKAB O=C(CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccccc1 900514 YHOMPPCHHTYKLA-UHFFFAOYSA-N 463.994 5.323 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1Cl 915394 DLPAZPMQPRINAV-UHFFFAOYSA-N 464.978 5.539 0 40 JKAB O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCC(Cc2ccccc2)CC1 918308 FHUWNTZWDLKFSA-UHFFFAOYSA-N 454.452 5.103 0 40 JKAB O=C(Cn1nnc(-c2cccs2)n1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 920002 NPXCBPIWPHTTOZ-UHFFFAOYSA-N 459.478 5.250 0 40 JKAB CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 949764 JAVXIKSTTDCKGD-HHHXNRCGSA-N 496.567 5.288 0 40 JKAB Cc1cc(C)c2c(n1)sc1c(Sc3nnc(-c4ccncc4)n3-c3ccccc3)ncnc12 1016696 BRUMQOXQMQYDQW-UHFFFAOYSA-N 467.583 5.650 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccs4)o3)[C@@H](c3ccc(C)cc3)C2)cc1 1016912 NFGIBYGKZSWVDU-OAQYLSRUSA-N 474.611 5.885 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccc(F)cc3)nc3nc4c(cc3c2=O)COC(C)(C)C4)c1 1241118 KPHDDJDNCCSPHH-UHFFFAOYSA-N 489.572 5.055 0 40 JKAB CC[C@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)cc1 1270692 YPXRBDNNCPTQJX-HNNXBMFYSA-N 490.614 5.692 0 40 JKAB Cc1cccc(NC(=O)N(Cc2ccccc2)Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 1339777 BEARZCYXIMXPDA-UHFFFAOYSA-N 458.587 5.406 0 40 JKAB CC(C)c1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccccc4C(F)(F)F)C3)n2)cc1 1360004 WTHAPJIGJMYORE-SFHVURJKSA-N 479.524 5.447 0 40 JKAB COc1ccc(S(=O)(=O)n2ccc([C@@H](C)Oc3ccc(-c4ccccc4)c(F)c3)n2)cc1 1387092 JHUQYFDTVJOVGM-QGZVFWFLSA-N 452.507 5.075 0 40 JKAB Cc1cc(Oc2coc3cc(OC[C@H](O)CN4CCC(C)CC4)ccc3c2=O)cc(C)c1Cl 1811009 JIDYKFZROIDTLF-LJQANCHMSA-N 471.981 5.327 0 40 JKAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1cccc(I)c1 2094558 UHNKDXYETBFRJY-UHFFFAOYSA-N 497.288 5.082 0 40 JKAB biogenic CCCCCCNC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2216880 BLHLNHUQFGBFAP-UHFFFAOYSA-N 456.377 5.773 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@H]3c2cccs2)cc1 2246324 PGPSAVDOVADQRN-VXKWHMMOSA-N 460.584 5.630 0 40 JKAB Cc1cccc(-n2c(SCc3ccccc3Cl)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)c1 2246571 ZGTAQWVZDACYAJ-NRFANRHFSA-N 497.085 6.799 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)cc1 2251355 ARXUDICAKYKAGZ-DNQXCXABSA-N 489.000 6.222 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc5ccccc45)c3N2)cc1 2375601 TUDTWICVNXLORY-VXKWHMMOSA-N 450.464 6.257 0 40 JKAB Cc1oc2cc(OCC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc(Br)cc1 2436851 ZJBJCMJMOXOTAE-UHFFFAOYSA-N 479.326 5.653 0 40 JKAB biogenic CCCCCCSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CC[C@@H](C)C4 2438461 QUORWAICGWKRBD-OAHLLOKOSA-N 487.094 6.546 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)NCc1ccc(Cl)cc1 2619356 QHLZGPCWZZNJOY-UHFFFAOYSA-N 466.969 5.194 0 40 JKAB CCC[C@@H](C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1C 2643018 SVVSMTMIJBZVCR-LJQANCHMSA-N 450.652 5.937 0 40 JKAB O=C(N[C@H]1CCCc2ccccc21)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 2648175 XVKRMQILBHOOLX-LJAQVGFWSA-N 496.632 5.890 0 40 JKAB CCOc1ccc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2C(C)(C)C)cc1OCC 2718619 ZYWALZIBIJZAFB-UHFFFAOYSA-N 489.037 6.768 0 40 JKAB O=c1c2c(nc(SCc3c(F)cccc3Cl)n1-c1ccc(Br)cc1)CCS2 2720060 GSXINBXDDFMEHX-UHFFFAOYSA-N 483.815 5.728 0 40 JKAB Cc1sc(NC(=O)c2ccc(Cl)s2)c(C(=O)OC(C)C)c1-c1ccc(C(C)C)cc1 2768403 NYPZMHWWKRTJCT-UHFFFAOYSA-N 462.036 7.379 0 40 JKAB Cc1n[nH]c(C)c1NC(=O)c1sc2c(Br)ccc(OC(F)F)c2c1Cl 2786283 IVVJAQLOQZTYED-UHFFFAOYSA-N 450.692 5.511 0 40 JKAB Cc1noc(C)c1CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1-c1ccccc1 2889192 PAMAFHMHDPAELZ-UHFFFAOYSA-N 480.014 6.665 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)CC(C)(C)C)c3N2)cc1OC 3012578 BKEZBMWDBQXUBR-QFBILLFUSA-N 482.547 5.505 0 40 JKAB O=C(Oc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1)c1cccc(C(F)(F)F)c1 3063536 AMKPSJKXOFTARD-UHFFFAOYSA-N 461.745 6.784 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Cl)c(Cl)c2)c1 3243047 MGDXRDAFOVVQGR-UHFFFAOYSA-N 486.384 5.376 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N3c4ccccc4C[C@H]3C)nnc2-c2ccccc2Cl)c1 3251543 QTCCZNWRUGQKPO-LJQANCHMSA-N 489.044 6.274 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1 3254893 ARRAMJWMXPSRGK-UHFFFAOYSA-N 478.907 5.505 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1 3275689 KVHMIVCLICJXCF-UHFFFAOYSA-N 458.901 5.553 0 40 JKAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(=O)Nc2ccc(F)cc2)c(C)c1 3278857 ZHUZJUIVFOPCEX-UHFFFAOYSA-N 496.611 6.498 0 40 JKAB CCCc1nc2ccccc2c(C(=O)OCC(=O)N(CC)c2cccc3ccccc23)c1CC 3286026 FHPMDRHKAVKQCM-UHFFFAOYSA-N 454.570 6.113 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1cccc(Cl)c1Cl)N1C(=N2)C=Cc2ccccc21 3290158 JOSQRVSYBAJQNO-RUZDIDTESA-N 491.809 7.807 0 40 JKAB Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)c1 3328308 SCOWGYSRGVAKFO-QHCPKHFHSA-N 494.620 6.283 0 40 JKAB O=C(c1ccccc1)[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1ccccc1 3329075 IWCNIDBASLCNFR-RUZDIDTESA-N 474.029 7.430 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1 3406472 HYFHEYMMVWISML-UHFFFAOYSA-N 466.578 6.115 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F 3436800 LTEUTIDXBZSZRF-UHFFFAOYSA-N 487.478 5.583 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)cc1Br 4150557 VMTWSMZFAPLCKC-UHFFFAOYSA-N 485.765 6.486 0 40 JKAB CCCCCC[C@@H](CCCCCCCCCCC(=O)OC[C@@H](CC)CCCC)OC(=O)CC 4897247 VDAATONTZBOSBI-SVBPBHIXSA-N 468.763 8.939 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 6973505 JQOQRXXIYLEVFG-MHZLTWQESA-N 492.641 5.224 0 40 JKAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 8437884 KUIOCGFTRYMRBN-UHFFFAOYSA-N 451.954 5.157 0 40 JKAB Cc1cc2nc3s/c(=C/c4ccc(OCc5c(Cl)cccc5Cl)cc4)c(=O)n3c2cc1C 8442921 FWKZEYYFFTXLLW-FSJBWODESA-N 481.404 5.960 0 40 JKAB CCc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2c(CO)cnc(C)c2O3)cc1 8589117 WDKBJYOBXBERNK-UHFFFAOYSA-N 455.583 5.891 0 40 JKAB CCOc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)c1cccc(OC)c1 8614176 PDFYYMBYKJKPLV-UHFFFAOYSA-N 450.560 5.333 0 40 JKAB COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1COc1ccccn1 8691553 QUGITMYVDVMJSP-MHZLTWQESA-N 451.526 5.749 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2cccc(C)c2)CC1=O 8755374 QKIBSMGDFGJZJG-QHCPKHFHSA-N 453.586 5.897 0 40 JKAB CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(Cc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 8782047 VKHYMDDDSPRQNN-UHFFFAOYSA-N 484.883 5.071 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C2C(Nc4ccccc4)=Nc4ccccc4N2[C@@H]3c2cccnc2)cc1 8836515 AXHKCTOUXJHZLR-MUUNZHRXSA-N 495.590 6.679 0 40 JKAB O[C@@H](CN(Cc1ccc(Cl)cc1Cl)C(=S)Nc1cccc(C(F)(F)F)c1)C(F)(F)F 8855507 VQUSWONWSQBBED-HNNXBMFYSA-N 491.284 6.134 0 40 JKAB Brc1ccc2c(c1)[C@H]1CC(c3cccs3)=NN1C1(CCC(c3ccccc3)CC1)O2 9046631 GSGVNAIXYQTTHA-WOVMLBJDSA-N 479.443 7.108 0 40 JKAB Cc1ccc([C@@H]2C(=O)N(c3c(C)cccc3C)CC(=O)N2c2ccc(Br)cc2)o1 9130124 YOKRKNLMOICLDB-JOCHJYFZSA-N 453.336 5.088 0 40 JKAB CCc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(OCc2ccccc2)c1)N(c1cc(C)on1)C3=O 9187460 IFMXLUHEYVZCEK-MHZLTWQESA-N 492.531 5.981 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@H]4c2ccco2)cc1 9187597 CQWSUSJEEHFYGF-JOCHJYFZSA-N 476.496 5.173 0 40 JKAB COCCn1c(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccc(Cl)cc1 9283635 DCSDGIMICPRVBW-OAHLLOKOSA-N 454.983 5.398 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccc(OC)cc2)cc1 9309205 RDXGGYKJAMDKRS-UHFFFAOYSA-N 488.613 5.689 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(CSc4nc5ccccc5o4)nc3c1[C@H]2c1ccccc1 9350251 YANQNXBPMNKYGM-QFIPXVFZSA-N 479.521 5.549 0 40 JKAB S=C(Nc1ccc(I)cc1)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1 9391114 CKEMGKQUOXFGMV-LJQANCHMSA-N 493.801 5.548 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 9424276 GSCIUQJEBZPKDM-NJDAHSKKSA-N 473.743 5.698 0 40 JKAB CCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 9435666 JDAXQRFGGABXRE-QGZVFWFLSA-N 470.610 5.237 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSCc2ccccc2)cc1 9443971 DCPIXOBTYFETOU-DEOSSOPVSA-N 495.442 6.069 0 40 JKAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 9463272 ZUFKUVUVJZPQJY-UHFFFAOYSA-N 450.542 5.051 0 40 JKAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 9489223 UGWNUYBWIGXDBV-UHFFFAOYSA-N 465.962 6.144 0 40 JKAB Cc1cccc(-n2c(-c3c[nH]c4ccccc34)nn(CN(C)CCc3ccccn3)c2=S)c1 9491520 BDMLXDNNMYWJRK-UHFFFAOYSA-N 454.603 5.387 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1 9571327 NDTMEJKFIAHESG-UHFFFAOYSA-N 460.578 5.599 0 40 JKAB C[C@H](c1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1)N1CCCCC1 9613120 IHJFQHZZMAZWTK-FVFHPELPSA-N 497.684 5.130 0 40 JKAB CCOC(=O)c1c([C@@H]2COc3ccccc3O2)csc1NC(=O)c1ccc(Br)cc1 9659624 XJCNQFPPAGDSHV-SFHVURJKSA-N 488.359 5.452 0 40 JKAB CS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1 9712771 FYMKAVAMYPIGKJ-UHFFFAOYSA-N 468.625 5.559 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C)[C@H](C)c3nc4ccccc4s3)n2CC(C)C)cc1 9783074 KUKZOVAORXUAOU-QGZVFWFLSA-N 495.674 5.531 0 40 JKAB COc1ccc(CNc2ncc(-c3ccc(Br)cc3Br)n2C)cc1 9805572 QKESVQSDSWVASH-UHFFFAOYSA-N 451.162 5.233 0 40 JKAB S=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCSCC1 9934944 SPROXLRZJPXCQM-UHFFFAOYSA-N 454.671 5.832 0 40 JKAB CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 10314721 SDZQRYUSWWBZGQ-UHFFFAOYSA-N 476.520 5.640 0 40 JKAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(CSc2ccccc2)cc1)S(C)(=O)=O 10329041 KHBQGESYORLAGR-SFHVURJKSA-N 489.062 5.734 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(OC)c2OC)cc1 12195873 MKFCAWGPHXGIPY-BKMJKUGQSA-N 464.949 5.998 0 40 JKAB c1ccc(COc2ccc(CNCCc3c[nH]c4ccccc34)cc2OCc2ccccc2)cc1 12376546 ILYDEDAGWJFBKM-UHFFFAOYSA-N 462.593 6.658 0 40 JKAB COc1ccc(C2=NO[C@H]([C@@](C)(O)CC[C@H]3[C@](C)(O)CC[C@@H]4C(C)(C)CCC[C@]43C)C2)cc1 12402426 GCMAYKSXNKXCQZ-KHELSYEXSA-N 457.655 5.713 0 40 JKAB CCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)C34CC5CC(CC(C5)C3)C4)n2)cc1 12442149 AOIBIEZDRZRZIN-UHFFFAOYSA-N 462.619 5.858 0 40 JKAB C[C@@H]1C/C(=C/c2ccc(Cl)cc2)C2=NN(C(=O)C(F)(F)F)[C@H](c3ccc(Cl)cc3)[C@@H]2C1 12488225 ONVSAZJRVSLQAC-QQYRDVFZSA-N 467.318 6.925 0 40 JKAB Cc1nc2cc(NP3(=O)C=C(c4ccccc4)OC(c4ccccc4)=C3)ccc2n1-c1ccccc1 12523772 FSHSKMPJLKYDTP-UHFFFAOYSA-N 489.515 8.051 0 40 JKAB CCN(CC)c1ccc2cc(-c3nc(-c4ccc(OC)cc4)cs3)/c(=N/c3ccc(F)cc3)oc2c1 12560095 LFICJXMPKMCDCA-PNOGMODKSA-N 499.611 7.450 0 40 JKAB CCC[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OCC)cc1)c1ccccc1 12641304 YBGQIAAPPYNUGO-DEOSSOPVSA-N 487.629 5.478 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)Nc1ccc2c(c1)OCCO2 12650044 SGNUMFVCXTVVCT-UHFFFAOYSA-N 480.929 5.183 0 40 JKAB COc1ccccc1[C@]1(CCN(Cc2ccccc2F)C(=O)c2ccco2)CCO[C@H](C(C)C)C1 12662105 NRDWLAYVYLYNCG-LMSSTIIKSA-N 479.592 6.233 0 40 JKAB biogenic COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2nc(-c3ccc(Cl)cc3)c3ccccc3n2)cc1 12759377 XUHIPTLSKKXQIN-NDEPHWFRSA-N 490.994 7.315 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)n1C 12801558 SWRWWGCVOKLBTN-NSHDSACASA-N 455.590 5.263 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1 12811234 XKCNSGOKBACBGB-UHFFFAOYSA-N 479.528 5.539 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(Cc1ccccc1Cl)C(=O)c1ccco1 13025684 WWQCMGCAABDQEO-HSZRJFAPSA-N 454.929 5.515 0 40 JKAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N(C1CCCCC1)C1CCCCC1 13063302 GBSHUQVKWJPMIX-SSEXGKCCSA-N 487.644 5.170 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)nc(O)c23)CO1 13739179 YVQIRBOZQWZHCR-FQEVSTJZSA-N 479.421 5.376 0 40 JKAB Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)c(Cl)c1 13769485 GKPXHTNCJAMYEG-XXBNENTESA-N 473.743 6.618 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc1 13769973 DXAJYYYGWXEGMZ-YKSBVNFPSA-N 495.398 6.142 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2C)cc1C 14155429 WMYHPVNPXJOCDN-UHFFFAOYSA-N 489.062 5.588 0 40 JKAB CCOc1cc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc(OCC)c1OCC 14270363 OOJVZTIRPIFGFV-UHFFFAOYSA-N 473.378 5.022 0 40 JKAB COc1c(C(=O)Nc2ccc3oc(-c4ccccc4C)nc3c2)cc2ccccc2c1Br 14278179 PABNAUAFQUFGNN-UHFFFAOYSA-N 487.353 6.980 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(NC(=O)c2ccccc2)cc1 14278762 QHCPUTHUUXJLHH-ACCUITESSA-N 477.347 7.158 0 40 JKAB Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc(C)c1Cl 14396969 VSFNFGWIRKKTCG-MRXNPFEDSA-N 493.412 5.817 0 40 JKAB C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N(C)Cc1ccc(OCc2ccc(Cl)cc2)cc1 15497065 FTZYGLSRLCCEIL-QGZVFWFLSA-N 453.926 5.286 0 40 JKAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(SCc2cn3ccccc3n2)cc1 15518615 WTLIAALJHDHTSF-UHFFFAOYSA-N 479.005 5.369 0 40 JKAB Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(SC(F)F)cc1 15911090 AKNCXFOVEGSWBU-UHFFFAOYSA-N 490.532 5.936 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C)c(Cl)c3)n2)cc1Br 16312760 PROAYBAULYCOIQ-UHFFFAOYSA-N 496.839 5.670 0 40 JKAB FC(F)(F)c1ccc(-c2c(-c3nnnn3-c3ccccc3)cnn2-c2cccc(Cl)c2)cc1 16523950 GSLHURJIHNZKNC-UHFFFAOYSA-N 466.854 5.854 0 40 JKAB C[C@H](NCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12)C12CC3CC(CC(C3)C1)C2 16576108 NQVLFNJRTJPNHR-BLNXRSMSSA-N 494.506 8.420 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)OCc4ccccc4)nn3)s2)cc1 16838433 UHHVAVMKWNCMBP-UHFFFAOYSA-N 463.584 5.420 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nnc2-c2c[nH]c3ccccc23)cc1 16955028 OJEMMEOOUKOMIQ-UHFFFAOYSA-N 485.569 5.164 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cccc(N2C(=O)[C@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1 17780951 JMMLNUUELLOJTF-BVYCBKJFSA-N 492.497 6.031 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@H]4C)c(Cl)c3n2)cc1 18191053 IDWNTVMRUVVKBJ-OKILXGFUSA-N 450.892 5.780 0 40 JKAB CCOC(=O)c1c(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)sc2c1CC[C@H](C)C2 19809940 WWVPPGFCBNZJKW-ZDUSSCGKSA-N 473.978 5.640 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)c1 20528575 YZBQBHHKUXNBLI-GOSISDBHSA-N 472.029 5.464 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)NC3CCCCCCC3)ccc21 20766627 VMPKVSURANTYNR-UHFFFAOYSA-N 461.027 5.324 0 40 JKAB COc1cc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)ccc1NC(=O)C(C)C 21595719 KMVGFTKLHCXLHP-SDNWHVSQSA-N 463.559 5.076 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 22431963 QAJWMUUDKLHUQK-UHFFFAOYSA-N 489.062 5.903 0 40 JKAB CCOC(=O)CSCC(=O)NC[C@@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12 22512785 XRQMCRNQXIOWED-KRWDZBQOSA-N 465.402 5.019 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccc(Cl)cc4)cc3-c3ccc(Cl)cc3)n2)cc1 22714287 NBQLPXXLDDQLTR-UHFFFAOYSA-N 478.404 7.645 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)c(C)c1 30755475 UXRFBTYZLJZXSI-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)c(Cl)c1 30864268 AOIPSMQRMOQRAI-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB Cc1cc(NC(=O)c2ccc(COc3ccccc3)cc2)ccc1NC(=O)c1cc2ccccc2o1 32111917 LJJJQSYRGAWAJY-UHFFFAOYSA-N 476.532 6.825 0 40 JKAB COc1cc(/C=C2\SC3(CCCCC3)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)O 32598068 IBXNPGRDOPQLHH-STZFKDTASA-N 473.978 5.593 0 40 JKAB O=C(CSc1nnc(Cc2ccc(Cl)c(Cl)c2)c(O)n1)Nc1ccc(-c2ccccc2)cc1 32836317 KWTZREXGLFPFKT-UHFFFAOYSA-N 497.407 5.873 0 40 JKAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CC(C)C)c3nnc(SCc4cccc(Cl)c4)n3c2c1 32986300 HEOBZTAULJPJLD-MRXNPFEDSA-N 498.052 5.174 0 40 JKAB CCOc1cc(-c2ccc(C)cc2)nc2ccc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)cc12 32986731 OZBZBUYZMMGWAR-UHFFFAOYSA-N 472.541 5.887 0 40 JKAB CC(C)NC(=O)c1ccc(Cn2c(SCc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 33058584 AZJNMIKUPVXCIP-UHFFFAOYSA-N 478.017 5.529 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(Cl)cc3Cl)C(=O)N=C2O)cc1OC 34763862 NODPQVGIEWDIED-NGPAHMQLSA-N 497.762 6.339 0 40 JKAB Cc1cccc(/C=C2/SC(=O)N(CCC(=O)Nc3nc(-c4ccc(F)cc4)cs3)C2=O)c1 35402956 WOVITDMUEWDFEZ-XDHOZWIPSA-N 467.547 5.323 0 40 JKAB Cc1ccc(/C=C2\CN(C)CC3=C2N=C2SC=C(c4ccc(C)cc4)N2[C@H]3c2ccc(C)cc2)cc1 35851491 YDPANSBZLXGNPK-KAEZHMCDSA-N 489.688 7.353 0 40 JKAB CCc1ccc(Cn2c(=O)c3sccc3n3c(SCc4ccc(Cl)cc4)nnc23)cc1 45924579 ZXQALIRQRZVLRK-UHFFFAOYSA-N 467.019 5.662 0 40 JKAB Cc1ccc(C)c(N2CCN(Cc3nc(-c4ccc(OCc5ccccc5)cc4)no3)CC2)c1 57427815 ZMNLUZXWCBPTGD-UHFFFAOYSA-N 454.574 5.255 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)c1 57488097 ZFQSGTYOUYGHPT-UHFFFAOYSA-N 455.992 5.394 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)c(C)c1 57489090 DNLGZCXSIUWGPB-UHFFFAOYSA-N 455.630 5.110 0 40 JKAB COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CSc1nn(-c2ccccc2)c(=S)s1 59957378 VDGHGDMCBZJGBG-OAHLLOKOSA-N 471.673 6.083 0 40 JKAB O=C(c1csc(-c2cnn(-c3ccccc3)c2)n1)N(Cc1cccs1)Cc1cccs1 60334091 GYGGVPVJWFFTNJ-UHFFFAOYSA-N 462.625 5.961 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc4ccccc34)Oc3ccc(Cl)cc32)cc1 64986132 NNFRJPPLCQGDPC-RUZDIDTESA-N 492.984 5.397 0 40 JKAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n2)cc1 67257785 YPTKHYSSZHFSHV-UHFFFAOYSA-N 467.900 5.864 0 40 JKAB O=c1c2sccc2nc(SCc2ccc(F)cc2Cl)n1CCc1ccc(Cl)cc1 71327664 MMDXFBJFYGPRAO-UHFFFAOYSA-N 465.402 6.439 0 40 JKAB c1ccc(CN2CN(Cc3ccccc3)C3C2N(Cc2ccccc2)CN3Cc2ccccc2)cc1 72419131 OTMSHYNJUAEKHY-UHFFFAOYSA-N 474.652 5.590 0 40 JKAB C[C@@H]1CCCC[C@@H]1n1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nnc1-c1cccnc1 89927839 OIKRQLMGYCDNKD-HXOBKFHXSA-N 472.614 5.979 0 40 JKAB CC[C@H](C)c1ccc([C@@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C(C)C)cc1 89942361 FDNDXCBTGPAKGY-HJPURHCSSA-N 451.032 5.182 0 40 JKAB CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2O)C(=O)[C@H]13 100744937 QHSKZVKGIKBLPT-KABVZFCKSA-N 491.628 5.407 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c(NCc2ccccc2)c2ccccc2oc1=O 101094733 CKSJBADCWCSLKG-UHFFFAOYSA-N 485.927 6.274 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(C(C)(C)C)cc1 102649326 VISZHFIPDGCJFI-LJAQVGFWSA-N 472.673 8.357 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccccc3)o2)C(=O)N1Cc1c(Cl)cccc1Cl 106716295 GHQSIGWLKSWDEJ-WQRHYEAKSA-N 462.379 6.974 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 107032407 LYUYGOMEVVWKRL-UHFFFAOYSA-N 489.201 8.029 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3cc(C)ccc3C)c(Br)c2)cc1 107734645 BIRBLXHPSJYYBD-UHFFFAOYSA-N 483.406 6.094 0 40 JKAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)Nc1sc(C)c(-c2ccc(C(C)C)cc2)c1C(N)=O 169300809 IIMCIONEANYPFY-GMQQQROESA-N 480.630 5.578 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C1=O 205776747 CZWIAEMIGZSJHM-YBFXNURJSA-N 490.375 5.016 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3cccc(Cl)c3C)S(C)(=O)=O)ccc21 222536243 NLVLJBKUSBJZPM-UHFFFAOYSA-N 498.048 5.961 0 40 JKAB COC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccc(OC)cc2)ccc1Cl 223167347 QCALDRAAEZIPGZ-UHFFFAOYSA-N 482.341 5.382 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccc(F)cc2)C(=O)Cc2ccccc2)cc1 223205781 FAFWKFOSXCKFFM-SSEXGKCCSA-N 494.610 5.633 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C)cc1 223232740 OJJGQYFIXFVIBI-MOPGFXCFSA-N 459.428 5.022 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 223358664 WZRUTAGRCMHKFB-ABYGYWHVSA-N 470.657 5.709 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(C)cc1 223654258 TZKOMBXYSREUIH-CUNXSJBXSA-N 492.660 5.781 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223690218 LXIOYMSRUMFCSC-RUZDIDTESA-N 452.639 5.395 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 223830735 WXQGRFCMTQFAOW-CLJLJLNGSA-N 489.044 6.410 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccccc1Cl 224479604 LJRQMLAIPRYOCA-UHFFFAOYSA-N 473.956 7.362 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n(-c2ccccc2)c1C 224481332 LCEYUEZYOMEQBA-UIOOFZCWSA-N 473.045 6.628 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1ccc(-c2ccccc2)cc1 224554709 OFHJIYUYVRMVOI-UHFFFAOYSA-N 492.402 7.890 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224669657 IFICBCJVIVQTBO-DEOSSOPVSA-N 468.641 6.075 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 224867286 MBBGRUABGGKJHM-DEOSSOPVSA-N 493.475 6.040 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1C 224908702 JSOKQPLWMKOPLC-IZZNHLLZSA-N 456.590 6.114 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)CC1 224927633 SSJGNTLWLPJSOW-UHFFFAOYSA-N 475.951 6.072 0 40 JKAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225052826 RIMRGXBQOSYTQY-IZZNHLLZSA-N 497.624 5.045 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(F)cc1 225320000 SPAOYUFLCXVIMR-VWLOTQADSA-N 486.653 5.324 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 225324443 REIISCGIHJLGLR-DEOSSOPVSA-N 457.014 5.147 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 225345096 IOFTUDIWNZGXMN-HUUCEWRRSA-N 455.813 5.521 0 40 JKAB S=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccc(OC2CCCC2)cc1 225366076 SVTHQWUQCIOKCC-UHFFFAOYSA-N 455.476 6.535 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1F 225390681 ZXGDCUGKDSXYMS-MUUNZHRXSA-N 490.594 5.596 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Cl)s1 225541610 GXGVMTGRKWAQLH-YADHBBJMSA-N 471.051 5.360 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225542952 BXHMULBQLHKKJJ-BKMJKUGQSA-N 450.667 5.947 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 225643733 PNVNXIKYIHRWPE-VGSWGCGISA-N 465.034 5.434 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NC3(c4ccncc4)CCCC3)c2)cc1 225865802 KQWRDLXKLJGJCQ-UHFFFAOYSA-N 457.643 6.366 0 40 JKAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(N2CCCCCC2)cc(N2CCCCC2)n1 225917745 CBSOXKXOCJHZPH-UHFFFAOYSA-N 490.677 5.594 0 40 JKAB COc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(Oc3ccccc3)n2)cc1 225931994 XEDCOTVUOIUSBN-UHFFFAOYSA-N 458.543 5.556 0 40 JKAB Cc1nc(-c2cccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc5ccccc5c4)C3)c2)cs1 226089329 GWPVONSZCVUVFH-QFIPXVFZSA-N 491.638 5.311 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)[C@@H]2[C@H]([C@H]4CC[C@@H]2C4)[C@@H](c2ccccc2)N3)CC1 226283975 IOIZBKUMHAOUEQ-MXPHANLRSA-N 493.651 5.954 0 40 JKAB Cc1ccccc1CCN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)c(F)c1)O2 257264755 LVXGYAWKQKKVME-MUUNZHRXSA-N 495.978 5.493 0 40 JKAB Cc1cc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c(C)s1 257335355 YJUVPPBDAPHSPZ-RUZDIDTESA-N 477.070 5.071 0 40 JKAB O=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408547758 MJFHPGVJSZCUJM-UHFFFAOYSA-N 499.416 5.805 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(C)c(Cl)c3)cc3cc(Cl)ccc32)cc1 408583160 ZDGVERHVZSSUDK-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 408613896 YJZYXEZXDMMJEY-UHFFFAOYSA-N 478.957 6.185 0 40 JKAB CCOc1ccc(Cl)cc1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)o1)C(=O)O 408633676 OMOPKLWESRZZDM-ZDLGFXPLSA-N 462.911 5.024 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(-c4cc(Cl)ccc4C)o3)C(=O)O)n[nH]2)c1 408634536 VXLWVZREMBDARN-MTJSOVHGSA-N 497.960 5.929 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)cc1 408637881 NRPUAJIPPQHNRF-JTHBVZDNSA-N 471.553 5.572 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3Cl)[C@H](C)C(=O)c3ccc(C)cc3)C(=O)[C@H]2C1 408648662 KAQSHLDJBUPGLJ-PBEJRMEISA-N 499.394 5.272 0 40 JKAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 408654178 JZJCBGOAGXQASZ-LATRNWQMSA-N 479.882 5.386 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1cc(Cl)ccc1Cl 408660414 LGUZMORLEOZTKZ-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1cc(Cl)ccc1Cl 408678651 UJNRREHVUOAOHX-UHFFFAOYSA-N 483.348 5.259 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 408678665 UMJXVWVTQKGCQS-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cccc(NC(=O)c4ccccc4)c3)c2c1 408687027 TXSDOOROQIIJCJ-UHFFFAOYSA-N 491.978 7.368 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(NC(=O)c5ccccc5)cc4)cc3)C(=O)[C@H]2C1 408688076 WALGDPWJOBASCY-DQEYMECFSA-N 479.536 5.037 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(C)cc2)n(-c2ccc(Br)cc2)n1 408696789 BVVXVINBOFJZBI-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Cl)c3C)nn2-c2ccc(Br)cc2)c1 408699591 VAJJROLSDXNPSM-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2cccc(Cl)c2)cc1 408699873 WQTNLHBDZONCCQ-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704580 PYNANJMQDIWFGT-HSZRJFAPSA-N 457.382 6.020 0 40 JKAB CCOc1cc(-c2nc(O)c3c(C)c(C)sc3n2)ccc1OCc1ccc(Cl)c(Cl)c1 408735039 MQCMMJBVXBCKFU-UHFFFAOYSA-N 475.397 6.965 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O 408817578 NOVKAPQZNIUXKH-NDENLUEZSA-N 454.345 5.847 0 40 JKAB O=C1/C(=C\c2ccncc2)N=C(c2ccccc2Br)N1c1ccc(Br)cc1 408841077 HLQCMRKHRDCZSD-CPNJWEJPSA-N 483.163 5.441 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1C 408918339 JJPSZCGXCZSSMD-FGEXJBCWSA-N 458.355 5.207 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(C)cc2)N[C@@H]1c1cccc(Cl)c1Cl 408989483 KURNUUHZWJXOBP-OAQYLSRUSA-N 492.428 5.511 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)o1 409007287 OXNRJCVINJEMSB-SECBINFHSA-N 493.199 6.554 0 40 JKAB CCc1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 409062910 CSUQTOUPCPXNAY-UHFFFAOYSA-N 456.995 5.040 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409070529 YXBWOQIKYCPXQK-SGEFVQMOSA-N 496.368 5.179 0 40 JKAB CCc1ccc(NCc2cc(I)c(OCc3ccc(F)cc3)c(OC)c2)cc1 409115413 MKIIRMAZVRABBR-UHFFFAOYSA-N 491.344 6.192 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1cccc(Cl)c1 409117349 NDXZYWGFKJLXTM-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O)Nc1cccc(F)c1 409233397 VUUNDZCUVRMJKI-YBFXNURJSA-N 490.434 5.780 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl 409390140 JQFFZVSYYBSECG-UHFFFAOYSA-N 491.396 5.071 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409393420 WLIPLSCTLSDHSP-LLVKDONJSA-N 482.216 5.340 0 40 JKAB O=C(O)c1ccc(CN(Cc2ccccc2)C(=O)c2cccc(Cc3cccc(F)c3)c2)cc1 585091700 AKAOOUUIOFPECP-UHFFFAOYSA-N 453.513 5.957 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(Cc3cccc(OCCCn4nc(C)cc4C)c3)CC2)c(C)c1 585274117 WCOJQEPMPYHENZ-PMERELPUSA-N 491.676 5.382 0 40 JKAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(-c3ccc(F)cc3F)ccc21 643550594 CLKLYHFUKRRHNX-UHFFFAOYSA-N 463.572 6.346 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCN1C(=O)c1ccc(Cl)cc1 643564362 GJRPEPNFENEXFO-QFIPXVFZSA-N 457.014 5.532 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582365 VKMKVDBDAQVRDL-VPUSJEBWSA-N 462.634 5.484 0 40 JKAB CCN1CCCCCCN(C(=O)COc2ccccc2C)[C@@H](CC(C)C)COc2ccccc2C1=O 643582949 UQNNVUQYYAETIP-VWLOTQADSA-N 494.676 5.732 0 40 JKAB Cc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1Cl 800066 MQNQWCVVSSGBIX-GOSISDBHSA-N 458.933 5.795 0 40 JKAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)C(=S)Nc1cccc(Cl)c1)OCCO3 891426 JCNFVEBQABXLEE-UHFFFAOYSA-N 498.029 5.413 0 40 JKAB Cc1cc(OCc2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)ccc1Cl 905463 PNTRMXUIBKJDIQ-UHFFFAOYSA-N 459.999 5.530 0 40 JKAB CCOc1ccc2nc(-c3ccccc3)nc(SCC(=O)N3CCCc4ccccc43)c2c1 917185 QLRYBYDNTHRTFL-UHFFFAOYSA-N 455.583 5.767 0 40 JKAB CCOc1cc(NC(=S)NCc2ccccc2)c(OCC)cc1NC(=O)c1cccs1 929374 XKEKGHPQRAQMLQ-UHFFFAOYSA-N 455.605 5.284 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3cc4ccc(OC)cc4nc3Cl)C2)cc1 1242885 PFDKRNJXUMCTCT-JOCHJYFZSA-N 461.905 5.490 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 1464596 INXSUWLWWGQNAX-UHFFFAOYSA-N 454.979 5.228 0 40 JKAB CCCCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2cccc(OC)c2)c2ccccc21 1755539 RRKXSXSERLLVJC-KDYSTLNUSA-N 456.586 6.399 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCc3ccc(Br)cc3)cc12 1797680 AJAKEDIOGBHVHV-UHFFFAOYSA-N 451.316 6.618 0 40 JKAB biogenic COc1ccccc1OCCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1904968 BYSBZHLNDZNZFO-UHFFFAOYSA-N 462.977 6.365 0 40 JKAB CCOC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccc(C)cc3C)cc12 2061270 KEZFENRUNLCTSV-UHFFFAOYSA-N 466.353 5.098 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)Nc1ccccc1Br 2074504 ROHIOVRZTGHDJW-UHFFFAOYSA-N 485.451 5.867 0 40 JKAB COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)COc1ccc(Cl)cc1Cl 2105499 WWUCRVMLDHGGLY-UHFFFAOYSA-N 464.370 6.143 0 40 JKAB Cc1c(C)c2ccc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)c(C)c2oc1=O 2149747 JZQLCLNNWLBGRC-DEOSSOPVSA-N 485.536 5.161 0 40 JKAB biogenic Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc(F)cc4)ccc3Cl)nc2c1 2236425 RUFCELWJQAPXGO-UHFFFAOYSA-N 453.926 6.031 0 40 JKAB COc1ccc([C@@H](Nc2ccccc2)[P@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)cc1OC 2264538 SZNFVEJMPHWEHP-NDOVKIIASA-N 482.561 6.157 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@H]3c2ccc(C(C)C)cc2)cc1OC 2344471 RNUWEULFCBQNDM-VMPREFPWSA-N 494.595 5.940 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2cc(C)cc(C)c2C)cc1 2401571 YXDCGQMAKGASKB-UHFFFAOYSA-N 470.613 6.637 0 40 JKAB CCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl 2441661 DXZDQCROPHQRPP-UHFFFAOYSA-N 489.384 5.880 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1cccc(C)c1 2452109 USRPFTKVIQJBGM-UHFFFAOYSA-N 488.457 6.042 0 40 JKAB O=S(=O)(Nc1cccc(Nc2nc(Cl)nc(Cl)c2Cl)c1)c1ccc(Cl)cc1 2556003 VQIPRUAWRQHAHB-UHFFFAOYSA-N 464.161 5.635 0 40 JKAB C[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 2606780 ARUNVSLZTCJJLB-OAHLLOKOSA-N 479.602 5.442 0 40 JKAB Cc1ccc(NC(=O)O[C@H](c2ccccc2)[C@H](C)N(C)S(=O)(=O)c2ccc(C)cc2)cc1 2617466 QYWMLDNAFFMKFW-RDPSFJRHSA-N 452.576 5.302 0 40 JKAB Cc1nnc(S[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n1Cc1ccccc1 2621309 KMRTUALQVSSXNW-QFIPXVFZSA-N 482.531 6.126 0 40 JKAB Cc1c(-c2ccc(Cl)c(Cl)c2)nn(Cn2cc(Cl)cn2)c1-c1ccc(Cl)c(Cl)c1 2733441 QSNBXLZFIXLHJY-UHFFFAOYSA-N 486.617 7.495 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)cc1 3309559 NWHGCKAEVYUPHG-UHFFFAOYSA-N 472.463 5.927 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1 3312420 DWOUHHDXTRZIKD-RYRKJORJSA-N 457.617 6.186 0 40 JKAB CC[C@H](C)c1ccc(-n2c(SCC(=O)N3c4ccccc4C[C@@H]3C)nc3ccccc3c2=O)cc1 3329747 AOYRYPNIZRIOPC-PMACEKPBSA-N 483.637 5.969 0 40 JKAB COc1ccc(C(C)=O)cc1COC(=O)c1c(-c2ccccc2)csc1NC(=O)C=C(C)C 3351628 WQBTYXNKNXKLBE-UHFFFAOYSA-N 463.555 5.888 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1 3365041 GOBPDGRWANCISW-IBGZPJMESA-N 489.616 6.646 0 40 JKAB CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@H](CC)C(=O)N32)cc1OCC 3636870 BFLYIYCHPJHDNP-VWNXMTODSA-N 494.613 5.266 0 40 JKAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccccc4OCCCC)c(=O)n3n2)cc1 3650961 XWWDJYJIVRVFJK-NKFKGCMQSA-N 463.603 5.114 0 40 JKAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(SC)cc4)c(=O)n3n2)cc1 3651031 QOOHYRMFMXNSQB-PGMHBOJBSA-N 451.617 5.047 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc(OC(C)C)c1 5944752 BPWDMBDAMDPTBZ-UHFFFAOYSA-N 477.611 5.886 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@@H](C(C)(C)C)C4)cc1 6023361 JHEDMYLDGZOCOX-GOSISDBHSA-N 477.626 6.937 0 40 JKAB Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C 6442438 ITUBPHYVARTYKN-RUZDIDTESA-N 474.653 5.382 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 8386537 LDPWTLWMBAJVOW-USXZWKKNSA-N 482.377 5.873 0 40 JKAB O=c1/c(=C/c2ccccc2OCCSc2ccc(Cl)cc2)sc2nc3ccccc3n12 8395888 INCORLOAMBOJAD-JCMHNJIXSA-N 464.999 5.281 0 40 JKAB N=C1NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)S1 8441880 XWLWVULYGWHTQK-GIDUJCDVSA-N 458.164 5.474 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(CC(C)C)cc1 8455884 TWPDCEJRGGNGBO-PMACEKPBSA-N 471.619 5.928 0 40 JKAB Cc1sc2ncn(CC(=O)c3ccc(CNC(=O)C(C)(C)C)s3)c(=O)c2c1-c1ccccc1 8705158 DEIBHLCGRDPDNB-UHFFFAOYSA-N 479.627 5.040 0 40 JKAB CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1cc2ccccc2o1 8784722 JYJNKDJCKFJARE-UHFFFAOYSA-N 465.560 5.060 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc3ccccc3c2)ccc1-c1cc2ccccc2oc1=O 8896183 IFLUMKOHYKACJA-UHFFFAOYSA-N 480.545 5.749 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 8919376 XRVLWEDVKQIRBH-UHFFFAOYSA-N 479.388 8.091 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc(C)cc(C)c4)cc3n2)cc1 8921310 CEVVMFAMNCDWSF-UHFFFAOYSA-N 471.630 5.815 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OC(=O)c1cccs1 8923415 ACPAXFXCAQQBHA-JOCHJYFZSA-N 497.642 5.623 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc3)cc2)cc1 9030413 DIVLIBZSSRHGFL-UHFFFAOYSA-N 485.561 5.558 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc45)[C@H]3C2=O)cc1Cl 9075303 KGDAWQUMZNCGLS-CYXNTTPDSA-N 468.940 5.853 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(C3CC3)n2-c2ccccc2)cs1)c1cccc(C)c1C 9111843 ILTBVRQHIBYJTF-UHFFFAOYSA-N 475.643 6.195 0 40 JKAB C[C@@H]1CSC(N(C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c2ccc(Cl)cc2)=N1 9125590 RHLWGSZXPBRQLJ-NVXWUHKLSA-N 476.429 5.370 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1 9185433 PXFCXDZONNGCFG-AREMUKBSSA-N 470.532 6.163 0 40 JKAB C[C@@H](CCc1ccccc1)Nc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3 9186820 SVLIIPRWPNBEQR-IBGZPJMESA-N 464.638 7.219 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)c(C)c1 9237002 CLXXGEGHPOQYQU-YADHBBJMSA-N 476.005 5.613 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)c2ccccc2NC(=O)Nc2cccc(Cl)c2)c(C)c1 9239252 OFVJTQXJQZQZKJ-UHFFFAOYSA-N 465.937 5.705 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)c(OC)c1 9272097 BDONBCDVWUSJHH-AREMUKBSSA-N 469.585 5.240 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1ccccc1Br)c1ccccc1 9283348 YTUTZTVWTOPSPX-NRFANRHFSA-N 454.320 5.303 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1CCc1ccccc1 9355574 GSHYVDJOCKSQKB-LJAQVGFWSA-N 497.425 7.930 0 40 JKAB CC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3cccc4ccccc34)=NN12 9461997 OXMWMMGNEZIMDS-XMMPIXPASA-N 490.401 5.484 0 40 JKAB Cc1cc(C)cc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)NCCc3ccccc3)o2)c1 9578667 CMTLYXQSAYLKAL-UHFFFAOYSA-N 486.597 5.057 0 40 JKAB Cc1ccc2nc(NC(=O)Cc3csc(NC(=O)Nc4ccc(Cl)cc4)n3)sc2c1 9625727 NZCOMSBUFNFNTR-UHFFFAOYSA-N 457.968 5.540 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C 9631782 YEMKFKSQJPCJQX-UHFFFAOYSA-N 479.993 5.339 0 40 JKAB COc1ccccc1[C@@H]1c2c(-c3ccc(Br)cc3)n[nH]c2C(=O)N1c1ccc(C)cc1 9679163 VOYINJPYDBKWEH-XMMPIXPASA-N 474.358 5.906 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)s2)cc1 9794765 UPOMXHJBZBYYKR-KRWDZBQOSA-N 497.627 5.415 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(oc3ccccc32)c1=O 9834544 HTXJHXHYFVUYFI-UHFFFAOYSA-N 499.592 5.547 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n2C(C)C)cc1 9983134 MAPFSBLDNSBEQQ-UHFFFAOYSA-N 464.635 5.108 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(NC(=O)COc4ccc(Br)cc4)cc3)nc2c1 9993511 UYFRCWYVKOVNOO-UHFFFAOYSA-N 465.347 6.398 0 40 JKAB CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 10370675 DVCIFROANSXELA-UHFFFAOYSA-N 456.995 5.583 0 40 JKAB Cc1cccc(NC(=S)N=P(N2CCCCCC2)(N2CCCCCC2)C(C)(C)C)c1C 12524513 LOJFYLFLZDOUFP-UHFFFAOYSA-N 462.688 7.582 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)N1CCCc2ccccc21 12565557 XOAROWRVPYDOKJ-UHFFFAOYSA-N 473.623 5.007 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cccc(-c3nc4c5c6c(sc5ncn4n3)CCCC6)c2)c(C)c1 12621265 HAQQHSQVWWEXSB-UHFFFAOYSA-N 489.626 5.302 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)Nc4ccccc4C(F)(F)F)c23)C1 12639427 BUAWKTDLNIJRHW-GFCCVEGCSA-N 477.577 6.443 0 40 JKAB CCOc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1 13026612 HUFRYQMWYJTXEE-VWLOTQADSA-N 462.546 5.134 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)cc1 13096624 GMOQOSCYHIEDRR-UHFFFAOYSA-N 488.594 5.369 0 40 JKAB COCc1c(C(=O)Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)sc2cccc(F)c12 13100403 FCQZTNBRVDPGNR-UHFFFAOYSA-N 452.381 5.531 0 40 JKAB Cc1cccc2sc(NC(=O)c3cccc(S(=O)(=O)N(C)c4cccc(Cl)c4)c3)nc12 13109918 KEZXARUVIHBXFE-UHFFFAOYSA-N 471.991 5.336 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1nnc(-c2ccccc2)o1 13117725 HHWMFDZYNXYPPJ-AWEZNQCLSA-N 453.955 5.749 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1 13497704 CPBRBKYBBNQVTO-SANMLTNESA-N 497.060 5.782 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499547 TVMSYHICSJMUET-HSZRJFAPSA-N 478.666 5.492 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13501132 HVAKWGMSCMYBTQ-AREMUKBSSA-N 484.648 5.352 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1C 13646514 RITJXCOAQRSLIW-UHFFFAOYSA-N 480.586 5.150 0 40 JKAB CCCCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13679374 LRCSXMLLEIKLFN-XMMPIXPASA-N 485.005 5.278 0 40 JKAB CCOc1cc(C(=O)Nc2nnc(COc3ccc(CC)cc3)s2)cc(OCC)c1OCC 13811069 ODGSDMQXUZXLOH-UHFFFAOYSA-N 471.579 5.128 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)Nc2cccnc2)c1 13943875 PMRMGAMHBWVWBM-GDLZYMKVSA-N 488.547 5.422 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2)CC1 14279306 BNGIHLSXYXVZER-UHFFFAOYSA-N 486.399 5.954 0 40 JKAB COc1ccccc1CNC(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(C(C)(C)C)cc2)on1 15673734 AMUKTHDUNQLYCF-GMAHTHKFSA-N 475.633 5.122 0 40 JKAB biogenic,in-vitro CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccc(C)cc4)cc2)N3)C1 15946974 PHPKEEGJWMIBIH-CPJSRVTESA-N 488.653 7.246 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c1 15953428 FHVRGUDAYULVOA-WCZLXXBBSA-N 463.618 5.735 0 40 JKAB COc1cc(-c2cs/c(=N\c3ccc(Cl)cc3Cl)n2C[C@@H]2CCCO2)cc(OC)c1OC 16045054 UMGGHVCLBMQILA-BTAOAOQOSA-N 495.428 5.961 0 40 JKAB COc1ccc(CCNCc2cc(Br)c(OCc3ccccc3)c(OC)c2)cc1OC 16227386 QZHJQBIXTIZQTC-UHFFFAOYSA-N 486.406 5.386 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)ccc3o2)cc1 16691993 MLGOKBCMVSDUST-UHFFFAOYSA-N 465.962 5.982 0 40 JKAB CCC(=O)N1N=C(c2ccc3c(c2)CCCC3)Sc2c1nc(-c1ccccc1)n2C(=O)CC 16777561 VHPQAYGGPASUFH-UHFFFAOYSA-N 458.587 5.690 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(C)cc3C)CC2=O)cc1 16902795 BQDBECBLIMCRBX-ZCYQVOJMSA-N 483.612 5.176 0 40 JKAB COc1c(Br)cc(Br)cc1[C@H]1NC(=O)c2c(sc3c2CC[C@H](C)C3)N1 17083560 MSYVKVMJZDGBQO-PWJLMRLQSA-N 486.229 5.261 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)Cc2cccc(Cl)c2)cc1 20012429 KZVDEXMPJARYMK-SFHVURJKSA-N 491.440 5.370 0 40 JKAB C[C@@H]1CCCCN1C[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 20059514 JGADKEHTISWKSV-UFHPHHKVSA-N 474.648 7.364 0 40 JKAB COc1ccccc1N1CCN([C@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)CC1 20274916 DICMBJJRKNWXTG-XMMPIXPASA-N 460.965 5.310 0 40 JKAB C[C@H](Nc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3)c1ccccc1 20462795 SHVBJILVHLWXHD-INIZCTEOSA-N 459.619 5.864 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 20492532 PAZKCANJZVQFOD-SFHVURJKSA-N 491.440 5.683 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1C 20554875 DPLFWFBOQBDTFP-UHFFFAOYSA-N 450.608 5.250 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2cc(C)cc(C)c2)cc1 22318322 CKJZTUBMZURGPI-SANMLTNESA-N 462.615 5.001 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 22517541 GBCFIODHCMTKJO-OAQYLSRUSA-N 461.008 5.650 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)C2CCCCC2)cc1 22535474 WEGWYENPHGNHJP-JOCHJYFZSA-N 456.652 5.121 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)cc1C 22606114 LVFAWGJSTIVSGR-SFTDATJTSA-N 462.615 5.243 0 40 JKAB CC(C)c1ccc(OCc2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)o2)cc1 27983867 SLALAPUTZJOJFC-UHFFFAOYSA-N 470.572 5.248 0 40 JKAB CCOc1ccc(CCC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OCC 30754877 LFJXLPPCPQQNIH-UHFFFAOYSA-N 473.613 6.584 0 40 JKAB COc1ccc([C@H](C)NC(=O)N[C@@H](C)c2ccc(OC)c(Br)c2)cc1Br 31095469 YJTOWZJKOWCDOS-RYUDHWBXSA-N 486.204 5.350 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116587 XOYBVLGTRLKOQK-UHFFFAOYSA-N 487.737 5.942 0 40 JKAB CCN(CC)[P@@]1(=Nc2ccccc2[N+](=O)[O-])/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C 32693755 GYXIURJUEDUNOA-GMSWVHROSA-N 466.526 6.170 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c2ccccc12)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 32719050 YZAKSAJRNXHBAM-DEOSSOPVSA-N 497.620 5.914 0 40 JKAB C[C@@H](NC(=O)CCSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1 32871108 OVGZSIUEOAFUIR-MRXNPFEDSA-N 467.978 5.051 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2nc(C)c(-c3nccn3C(F)F)s2)cc1 32907452 MSJJIPBAQUQMRH-UHFFFAOYSA-N 483.500 5.223 0 40 JKAB Cc1sc2ncn(NC(=O)c3ccc(COc4ccccc4)cc3)c(=O)c2c1-c1ccccc1 32988052 OIELYBHDWOBZKQ-UHFFFAOYSA-N 467.550 5.396 0 40 JKAB CC(C)Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCC3)cnc3ccc(Cl)cc23)cc1 33249370 BVMTYJGQANWUHU-UHFFFAOYSA-N 456.995 5.156 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)c1 33741832 QWDOVNFXPDFCOQ-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1C 34767463 AMLSORQPWGNGSD-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB COC(=O)C[C@]1(C)C(C(C)(C)C(=O)OC)=CC[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]21 36371357 MGWDQABSOUWUTG-SBHYWZPXSA-N 488.753 7.606 0 40 JKAB CN(C(=O)OC(C)(C)C)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O 39417922 PRQWZKPLKWYCDZ-LJQANCHMSA-N 454.350 5.435 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)CCC(=O)c3ccccc3)s2)cc1 39759604 IAUBHPBNOCLFKL-UHFFFAOYSA-N 486.553 5.068 0 40 JKAB Cc1oncc1C(=O)Nc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(C(F)(F)F)c1 40155187 WCQSMHIMEOVBGU-UHFFFAOYSA-N 493.385 5.074 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2ccsc2c1=O 57488811 UDBSQJCLIMNOMJ-UHFFFAOYSA-N 467.591 5.749 0 40 JKAB O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)Nc1ccc(Cl)cc1 59109413 UASHCYSGYQLYPW-UHFFFAOYSA-N 459.649 5.441 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1 95532165 FYYVMZFNLAXQMQ-QFIPXVFZSA-N 465.937 5.138 0 40 JKAB CCn1c2ccccc2c2cc(NP(=O)(/C=C\c3ccccc3)/C=C\c3ccccc3)ccc21 96021719 HNTMOPGYWWCTPC-WRBBJXAJSA-N 462.533 8.846 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2ON1c1ccccc1 101144581 XIHVMRAZUQUDDW-DSITVLBTSA-N 471.944 5.489 0 40 JKAB COc1cc([C@@H]2Nc3cc(C)c(C)cc3N=C3CC(C)(C)CC(O)=C32)ccc1OCc1ccccc1 102874421 VDHBEJLXOAYNDO-PMERELPUSA-N 482.624 7.762 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)C(F)(F)F)[C@H](c3cccc(Cl)c3Cl)C2=C(O)C1 102874854 OBKOPYITFHOQCU-HXUWFJFHSA-N 483.317 7.348 0 40 JKAB COc1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C(=O)/C2=C/Nc1cccc2ccccc12 102955085 DTVLMTVAHIMVQG-LFVJCYFKSA-N 454.913 6.142 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc1 106695899 MCGQHOOKXUZAJQ-UCQKPKSFSA-N 492.528 5.088 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OC(=O)c1ccccc1Cl 106698408 WCRONMAZGBBKDJ-XKZIYDEJSA-N 497.931 5.943 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc(Cl)c1O 106716597 XBYPPGCBSRJECH-PXNMLYILSA-N 458.750 5.988 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21 106725431 BXURQMCQPWYGGQ-NDENLUEZSA-N 455.377 6.050 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 108897432 FHQORNPWKGNRHM-XLQFRCBESA-N 488.653 5.560 0 40 JKAB O=C1C[C@H]2[C@H](C[C@@H](OC(=O)c3ccc(-c4ccccc4)cc3)[C@@H]2/C=C/[C@@H](O)CCc2ccccc2)O1 117179522 ONMMRZIJKPIGTG-UAFSWDGMSA-N 482.576 5.381 0 40 JKAB in-vitro C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1cccc(Br)c1)[C@@H]2O 118916143 HBGRYFKULLZJCF-XCTIYRFZSA-N 457.452 6.127 0 40 JKAB biogenic COc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 214050296 GNPJTLYVBVETSC-BUVRLJJBSA-N 488.565 5.258 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 216239906 NDWDCRZYSONOAA-MUUNZHRXSA-N 465.593 7.164 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 222506106 OKLSKUJNHIUJFV-IBGZPJMESA-N 471.812 5.358 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C)cc1 222674265 DYSFFLSDPFPPIH-VWLOTQADSA-N 493.445 5.076 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1)S(C)(=O)=O 222698247 COESJGSCVWGXLW-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222895499 MIODBTRBGISMBT-JOCHJYFZSA-N 497.488 5.567 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C)cc2Br)o1 222984816 PLIMKJRPSCCSSU-FCHUYYIVSA-N 470.436 6.185 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 223309245 YPEBSFSDKIMZPY-YWEHKCAJSA-N 488.697 5.783 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223379479 ICRWMYJRLZGBRP-JWQCQUIFSA-N 457.624 6.307 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 223478096 JTVWXRBOEUCOHJ-FQEVSTJZSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 223596929 HXCLFPIHVCOEMY-NEKDWFFYSA-N 491.075 6.054 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 223738930 PQEWKRCHNYCCFH-RUZDIDTESA-N 482.665 5.449 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 223807255 JGJWAQUCBLIISD-HSZRJFAPSA-N 459.030 5.368 0 40 JKAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NC2CCCC2)cc1 223812977 VJBVLMPRLZSSKL-JOCHJYFZSA-N 497.639 5.365 0 40 JKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 223955842 KOSKQPISFVTGGA-UHFFFAOYSA-N 462.958 5.645 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)c(C)n(-c2cccc(Cl)c2)c1C 224155278 RHLYSOHOHUPCPO-UIOOFZCWSA-N 473.045 6.628 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)c1 224246906 HYLGKXIIINKHDB-RPWUZVMVSA-N 478.042 6.965 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224253216 LCFWKMKMAWUGEU-KAYWLYCHSA-N 452.627 6.283 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)cc1 224296835 DMRRQFSGFJSISF-CLJLJLNGSA-N 471.651 6.928 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 224466800 JPWZSIUKFVKBMV-FQEVSTJZSA-N 485.839 5.586 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1ccccc1Cl 224478126 AGRJSZCIAOJAEV-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1 224728615 JCQURYNEFBUMGS-SFHVURJKSA-N 477.468 5.014 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(Cl)c1 224914148 DDNFSWJZFXSVEM-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225052688 COKOZEXJWQGVDT-NSOVKSMOSA-N 497.668 5.746 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1C 225097692 HKFYPJJAYGICIE-RUZDIDTESA-N 450.623 5.247 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225160752 YIHFHEWXEVHYKQ-FCHUYYIVSA-N 477.048 6.194 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225192214 DICHBPGDHJNXDT-UXHICEINSA-N 457.058 5.902 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1OC 225193022 MVHKKUQTICXBNZ-KAYWLYCHSA-N 497.624 5.407 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225242848 WGHGKNQSQWHUKA-GDLZYMKVSA-N 498.667 5.771 0 40 JKAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)c3ccccc3Br)cs2)cc1 225250710 AQQZVNUVIFSBNP-XDHOZWIPSA-N 488.432 5.845 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 225309692 DHMONLOLVOOFNV-SJORKVTESA-N 451.394 5.013 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)cc1NC(C)=O 225324223 TWTXSZVSQYFRIH-UIOOFZCWSA-N 489.645 5.532 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225336091 WKMBQHTXOJKYQP-QZTJIDSGSA-N 479.448 5.828 0 40 JKAB C[C@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)C1 225553914 NHTUEJMHOJUKMZ-SZPZYZBQSA-N 469.069 6.537 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C)cc1 225649294 XWCCVLXWDFSUHG-GDLZYMKVSA-N 486.656 5.493 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)cc1 225690332 TXQOHOIUBVSWGO-AMCKHAKVSA-N 476.598 5.255 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)c1 225693306 ZXIUOMSRMKGXII-IEUUHXEXSA-N 486.637 6.170 0 40 JKAB CCCCc1ccc(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)cc1 225840114 IGUINDHFAZHAKG-UHFFFAOYSA-N 475.330 5.255 0 40 JKAB COc1ccc(C2OCC(C)(C(=O)Nc3ccc(OC(C)C)c4ccccc34)CO2)cc1OC 225918402 ATHDIAHBKJSGIZ-UHFFFAOYSA-N 465.546 5.335 0 40 JKAB O=C1CCC[C@]2(CN(Cc3cccc(-c4ccccc4F)c3)C[C@H]2c2ccc(F)c(F)c2)N1 257212118 CCAILEJVFIQFCQ-WXVAWEFUSA-N 450.504 5.409 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CN3CC[C@@](O)(CC(C)C)[C@@H](Oc4ccc(F)cc4)C3)c2)cs1 257217111 CXMXFIFGGJWTEO-AHKZPQOWSA-N 497.636 5.127 0 40 JKAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(Cl)c(-c4nc5ccccc5s4)c3)ccc21 257234561 GUDGKPVIEXENHL-UHFFFAOYSA-N 498.029 5.581 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@@H]3c3cccc(Cc4ccccc4F)n3)CCOCC2)cc1 257252553 JVEMYKIDXPIQNB-HHHXNRCGSA-N 458.577 5.532 0 40 JKAB O=C(c1cccc(Cc2ccccc2F)n1)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257258966 KWFYWNJMORKOAE-QFIPXVFZSA-N 455.533 5.410 0 40 JKAB CC(C)C(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(Br)cc2)C1 257318391 VNSRFZWUPVDQLM-RZUBCFFCSA-N 450.804 6.226 0 40 JKAB CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 257490154 NBSBUIQBEPROBM-MRETXTMBSA-N 456.711 7.544 0 40 JKAB endogenous,in-man C[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 260833555 YXKCMFRDRYPECB-GJZGRUSLSA-N 482.249 5.946 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 408545652 LYMXUFMJBHSZHM-UHFFFAOYSA-N 456.995 5.760 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1Cl 408557156 LPEJXXXPUHDQBM-UHFFFAOYSA-N 499.803 6.017 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(C)C)cc3)ccc2Cl)c1C 408631075 ZSAJCDBAIGTBBC-UHFFFAOYSA-N 472.994 5.797 0 40 JKAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 408636914 WBGMCMYBUBQKGY-UHFFFAOYSA-N 495.384 5.210 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 408660175 WKLSUSQJCLDLMA-LZQZEXGQSA-N 487.383 5.106 0 40 JKAB COc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408695727 UJLOPIYWXADYLD-CQSZACIVSA-N 495.384 5.209 0 40 JKAB Oc1nc(-c2ccc(OCc3ccc(Br)cc3)cc2)nc2sc3c(c12)CCCC3 408733808 ADDCLLQWSLMMGL-UHFFFAOYSA-N 467.388 6.284 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4C)cc3)C(=O)O2)cc1 409002767 AAZKHBIQSOZJCK-BWAHOGKJSA-N 455.510 5.738 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(Br)c2)C1=O 409017782 FZJDAPGJBHJKMG-MOSHPQCFSA-N 496.386 5.223 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccccc1 409058827 LLOPDMOVWSGMFF-WQRHYEAKSA-N 462.365 5.481 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1ccccc1F 409073411 YQXZDMWZXZHYRG-WSDLNYQXSA-N 498.913 5.689 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3\NC(=O)N(C4CCCCC4)C3=O)cc2Cl)cc1 409089973 NWGLSRYPJCWXAS-BKUYFWCQSA-N 459.373 6.106 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)c(C)c2)c(C)c1 409101646 QAUNLKFIHOYLDX-UHFFFAOYSA-N 470.642 6.131 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3ccccc3F)c(Br)c2)c(C)c1 409109553 HEFBGQDYMLCGPM-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB COCCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 409128567 PQKPRKKQLJAIOO-CIAFOILYSA-N 475.397 5.988 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cn(C(C)C)c4ccccc34)C2=O)c1 409160989 RZQZBXYKQIMMDC-SRZZPIQSSA-N 465.600 5.619 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)C2=O)cc1 409176183 YHHBPIYMYRQAQU-RGVLZGJSSA-N 487.364 6.237 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 409177195 DECMAMLPWROZKT-HHHXNRCGSA-N 476.667 5.334 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccccc2OC(=O)/C=C/c2ccccc2)C(=O)O1 409192293 WGVAQXPUQBOEFB-DRXPRRSGSA-N 459.885 5.312 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C(F)(F)F)o3)C2=O)cc1 409213923 VJJUMMIVRSKVRM-UDWIEESQSA-N 486.471 5.949 0 40 JKAB CCCN1C(=O)N/C(=C\c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)C1=O 409225720 OIMFENJEFFZQMU-BKUYFWCQSA-N 495.373 5.493 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1 409267010 ZZLMTWRUBZQSQI-UHFFFAOYSA-N 476.520 5.410 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(Cl)cc2)c(C)c1 409367441 ZDZQKYSYWPGIJB-UHFFFAOYSA-N 471.022 5.137 0 40 JKAB CN1CCCCN(C(=O)c2cccc(Cl)c2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561080 NEGWFFQAGQYWMW-XMMPIXPASA-N 477.004 5.338 0 40 JKAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)Cc3ccc(C)cc3)C[C@H]2Oc2ccccc2C1=O 643582167 NMUOSMDOOFQUJR-VSGBNLITSA-N 492.660 5.029 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccccc1 835053 FLTPLDCVKQZURD-UHFFFAOYSA-N 484.621 5.495 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 879796 PRXMUIYUCLWABM-UHFFFAOYSA-N 465.525 5.214 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 894943 KQHJAYICJQRCGE-UHFFFAOYSA-N 456.615 5.502 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)[C@H]1COc2ccccc2O1)c1cccc(F)c1 930992 YTKVZRCJBDQJEQ-NOZRDPDXSA-N 494.588 5.250 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(C)c(N)c2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 1222999 XWLUDFHQMJIEGM-UHFFFAOYSA-N 471.966 5.200 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)c1cccs1 1333447 BNJHDDYXFQSYTO-RUZDIDTESA-N 464.606 5.762 0 40 JKAB COc1ccccc1CN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccco1 1333540 BRRYYOLSSBLJBY-HSZRJFAPSA-N 452.576 5.182 0 40 JKAB Cc1ccc(C)c(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 1435465 BVNJLQZXBYSLSQ-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCOC(=O)c1c(CSc2nc3ccccc3[nH]2)n(C)c2cc(Br)c(OC)cc12 1440348 OYYYAHKFZPKNKN-UHFFFAOYSA-N 474.380 5.295 0 40 JKAB CCN(Cc1ccc(CN(CC)C(=O)C(Cl)(Cl)Cl)cc1)C(=O)C(Cl)(Cl)Cl 1614590 SQDCRVYGBNYCAC-UHFFFAOYSA-N 483.050 5.124 0 40 JKAB O=C(CC(=O)N1N=C(n2ccc3ccccc32)C[C@H]1c1ccccc1)Nc1cccc(Cl)c1 1624685 ASGUZCKJRODRPP-QHCPKHFHSA-N 456.933 5.459 0 40 JKAB COc1ccc(CSc2nnc3n(-c4ccccc4)c(=O)c4c5c(sc4n23)CCC[C@@H]5C)cc1 1792439 NKTXKIKHOUKDEM-INIZCTEOSA-N 488.638 5.836 0 40 JKAB Cc1cc(C)c(OCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(Br)c1 1819817 VSICGGOSSRJANT-UHFFFAOYSA-N 497.820 6.565 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCCOc1ccc(Cl)cc1 1832717 WPTUSKXXYTWCMF-UHFFFAOYSA-N 453.369 6.620 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(Br)o4)c3)nc2c1 1840666 JEKSCWKRYNAPHH-LBPRGKRZSA-N 473.754 7.270 0 40 JKAB Cc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1 1926424 MSIBFZMHLROQKK-UHFFFAOYSA-N 481.595 5.432 0 40 JKAB CCCCSc1nnc2c(n1)O[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1-2 2085615 OSGSXVNSXILOIQ-RUZDIDTESA-N 470.598 6.513 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1sc2ccccc2c1Cl 2214385 PNVSVMNXYILUJX-UHFFFAOYSA-N 499.967 5.537 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2ccccn2)cc1 2242260 FEZRCECYMLTXNT-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB CC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(NCCc5ccccc5)ncnc4c23)CO1 2271761 HSFXCGVTPOJFNX-UHFFFAOYSA-N 466.610 6.412 0 40 JKAB Cc1cc(C)cc(Nc2nc(Nc3cc(C)cc(C)c3)nc(Sc3nnc(N)s3)n2)c1 2299349 XGRZAVJZHKEKOY-UHFFFAOYSA-N 450.597 5.177 0 40 JKAB CCCCn1c(SCC(=O)N(CC)CC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2326328 YYXXBNOJHKMOMB-UHFFFAOYSA-N 467.679 5.429 0 40 JKAB CCc1ccc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 2350334 BMPMPAKLMVBXIV-AREMUKBSSA-N 467.565 5.769 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOc1cccc(Oc2ccccc2)c1 2355161 XFYSLUNXQBOMJO-UHFFFAOYSA-N 468.940 6.588 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(N)n(CCC3=CCCCC3)c3nc4ccccc4nc23)cc1C 2405305 ZXPHPBKUFPEHSG-UHFFFAOYSA-N 460.603 5.507 0 40 JKAB CC[C@H](C)OC(=O)c1c(N)n(-c2ccc(Oc3ccccc3)cc2)c2nc3ccccc3nc12 2430680 MWRJMXOKZUERFX-KRWDZBQOSA-N 452.514 5.904 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2ccccc2OC(F)F)c1 2650429 MXVRYVMZMLQORR-UHFFFAOYSA-N 450.363 5.811 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 2664368 OVCBVGVCQBWLDD-SJORKVTESA-N 455.603 5.273 0 40 JKAB O=C(Nc1cccc(Br)c1)c1cc(-c2cccc(Br)c2)nc2ccccc12 2752745 FFBKJKRGVFPKLX-UHFFFAOYSA-N 482.175 6.679 0 40 JKAB O=C(NCc1cccs1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 2756349 DYMXTCHODIDHLD-GOEBONIOSA-N 485.329 5.297 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccc(CC(C)C)cc1 2759191 ZXQJHUDEFZFWLW-PMACEKPBSA-N 469.603 5.704 0 40 JKAB CCc1ccccc1-n1c(S)nnc1-c1ccc(COc2c(F)c(F)cc(F)c2F)cc1 2793311 FDWCQXTVJYZSDL-UHFFFAOYSA-N 459.468 5.921 0 40 JKAB CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)c1ccc(I)cc1 3183919 UJMMWJWXGMCBHF-RUZDIDTESA-N 481.377 6.426 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 3215950 UEEKQDRGXKZJST-UHFFFAOYSA-N 462.716 5.673 0 40 JKAB O=C(O)CSc1nnc(COc2ccccc2-c2ccccc2)n1-c1ccccc1C(F)(F)F 3311927 YBVAPAKHCURCNT-UHFFFAOYSA-N 485.487 5.709 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1ncc(Cl)cc1Cl 3312532 BTNYXUFLWHNCLR-UHFFFAOYSA-N 474.348 5.506 0 40 JKAB Cn1nc(C(=O)N(c2ccc(Oc3ccccc3)cc2)c2nc3ccccc3s2)ccc1=O 3335463 QJIAYWLMSDXVEK-UHFFFAOYSA-N 454.511 5.161 0 40 JKAB O=C(O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1cc(=O)c2ccccc2o1 3350707 GVHFJZGNZFTDRH-QFIPXVFZSA-N 467.399 5.349 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N[C@@H]3CCCc4ccccc43)c2c1C 3365324 WYFRORIIOFEWHC-OAQYLSRUSA-N 489.666 6.958 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2c3ccccc3C[C@@H]2C)cc1 3383953 IIJACDGAVMORDO-FQEVSTJZSA-N 484.625 5.327 0 40 JKAB O=C(Oc1cc(Cl)c(Cl)cc1Cl)c1oc2ccccc2c1CSC1CCCCC1 3409259 XNWMUGJLBYSVFJ-UHFFFAOYSA-N 469.817 8.178 0 40 JKAB Cc1ccc(OCc2n[nH]c(SCc3cc(F)cc4c3O[C@H](c3ccccc3)OC4)n2)cc1 3434031 MHMKNWLYBHVTBW-XMMPIXPASA-N 463.534 5.731 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)N[C@@H](C(=O)Nc1cccc(Cl)c1)c1ccccc1 3664886 UUZLTXZAJWGAQY-OAQYLSRUSA-N 463.748 5.522 0 40 JKAB COc1ccccc1CNc1nc(Cl)c(-c2ccc(OC)c(OC)c2)n(-c2ccccc2)c1=O 4168315 DDROQAGQXCXQDJ-UHFFFAOYSA-N 477.948 5.191 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6135512 QXZYOGPLZJFVSC-UHFFFAOYSA-N 485.609 5.261 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc4c(c3c2)CCCC4)cc1 8439011 KBVGVQDGYIBIJH-UHFFFAOYSA-N 487.621 6.645 0 40 JKAB Cc1ccc(C)c(Cn2c(=O)n(-c3cc(Cl)ccc3C)c(=O)c3sc4ccccc4c32)c1 8756832 OZJRBWKZOAFVSR-UHFFFAOYSA-N 460.986 5.994 0 40 JKAB Nc1c(C(=O)Nc2nc3ccccc3s2)sc2nc(-c3cc(Cl)ccc3Cl)ccc12 8783376 CUDWNQXIMHCCQB-UHFFFAOYSA-N 471.394 6.714 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 8832594 CBHOMTUOEHAJMF-UHFFFAOYSA-N 471.582 5.125 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc1 8833378 NXMXSQADAUMNKQ-NTEUORMPSA-N 475.017 6.533 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)sc2c1 8903256 QKTOGHPHVLDZGF-UHFFFAOYSA-N 489.380 7.072 0 40 JKAB COc1ccc(Oc2c[nH]nc2-c2ccc(OCc3ccc(Br)cc3)cc2O)cc1 8971422 FOXSCXTWIJAJIR-UHFFFAOYSA-N 467.319 5.925 0 40 JKAB CC1(C)[C@H](N(O)C(=O)NC2CCCCC2)N(C2CCCCC2)C(=O)N1CCc1ccccc1F 9144979 CCYRKPXMZGFMQF-QHCPKHFHSA-N 474.621 5.277 0 40 JKAB Cn1c(NC(=O)c2ccc(Cl)cc2Cl)c(-c2cccc(Cl)c2)c(=O)c2ccccc21 9187536 KXDJKBJPUPEDIR-UHFFFAOYSA-N 457.744 6.418 0 40 JKAB Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)Oc3ccc(Cl)cc3)c2c1 9201914 KGMDPAGJPVSLBB-UHFFFAOYSA-N 452.735 6.845 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1Cc1cccc(Br)c1 9235288 JXEUDKQVKJFPCF-HYARGMPZSA-N 480.383 6.265 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1ccccc1)c1c(ncn3nc(-c4ccccn4)nc13)O2 9237544 GKULQQPOEAQOME-QFIPXVFZSA-N 491.942 5.620 0 40 JKAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cc(Cl)ccc1C)S2 9239625 DSAPNUHXWDFRAY-LEWJYISDSA-N 456.015 5.153 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)C(c3ccccc3)c3ccccc3)o2)cc(OCC)c1OCC 9274815 BTBOTVISLXGRTC-UHFFFAOYSA-N 487.556 5.703 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9403158 PONYRMNTKDBXRD-UHFFFAOYSA-N 486.569 5.036 0 40 JKAB Cc1nn2c(Nc3ccc(Br)cc3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 9448751 IWDVAKXRZIUPBO-UHFFFAOYSA-N 469.814 7.162 0 40 JKAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N[C@H]1CCCc2ccccc21 9478612 GDWFAPZIXLKREC-MWTRTKDXSA-N 457.603 5.436 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(OC(C)C)c2)no1 9488372 RGHDGGLBPDFBAJ-NRFANRHFSA-N 450.878 5.280 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)c(Cl)cc3OC)n2CC(C)C)cc1 9507593 RTEAFGQMHKTGRK-UHFFFAOYSA-N 475.014 5.311 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(C)cc1 9510884 AWNKSPRZLDBMLI-BKUYFWCQSA-N 461.901 5.611 0 40 JKAB C[C@H]1CN(C(=O)Cn2cc(SCc3ccc(Br)cc3)c3ccccc32)C[C@H](C)O1 9519546 OHSOUPJBLUQLSH-IRXDYDNUSA-N 473.436 5.332 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 9556565 HAAPSSBVPXUEEM-QHCPKHFHSA-N 474.582 6.185 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](Sc1nncn1C)c1ccccc1 9597053 AKJOSKDNNJKWHE-HXUWFJFHSA-N 478.599 5.192 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N(C1=N[C@@H](C)CS1)c1ccc(Cl)cc1 9711885 FEDVYKOXPLMNLO-INIZCTEOSA-N 453.011 5.600 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C)[C@@H](C)c3nc4ccccc4s3)n2CC(C)C)cc1 9783073 KUKZOVAORXUAOU-KRWDZBQOSA-N 495.674 5.531 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)Nc1ccc2c(c1)OCCCO2 9817285 VIHOCEWTFHREMX-UHFFFAOYSA-N 484.647 5.328 0 40 JKAB CCn1c(SCc2csc(CC(=O)Nc3cc(C)ccc3C)n2)nnc1-c1cccc(Cl)c1 9822474 HEFHHIPLMYVLJN-UHFFFAOYSA-N 498.077 6.165 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cccc(Cl)c2C)cc1Cl 10119214 FSGFRLAYQUVIBS-UHFFFAOYSA-N 453.325 6.052 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4cc(Cl)ccc4Cl)ccc3o2)cc(OC)c1OC 10120171 OXHOUMYDUFDHDP-UHFFFAOYSA-N 473.312 6.080 0 40 JKAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 11087319 FPZPGCUVSBFOEL-UHFFFAOYSA-N 497.986 5.551 0 40 JKAB CCOc1cc(C(=O)N(CC)CC(=O)Nc2c(Cl)cccc2Cl)ccc1OCC(C)C 12480993 WJOAFSWVUFWISV-UHFFFAOYSA-N 467.393 5.528 0 40 JKAB COc1ccc(C2=NC[C@@H](CSc3nnc(-c4ccc(OC)cc4)n3-c3ccccc3)S2)cc1 12531748 AIANZIFORUXWDF-QHCPKHFHSA-N 488.638 5.606 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)nnc1-c1ccccc1 12549937 WBBWKWAJEGJHBI-UHFFFAOYSA-N 457.531 5.098 0 40 JKAB CN(Cc1cccc(Cl)c1)C(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=S)[nH]c2c1 12557795 PALKWYDVXINJOE-UHFFFAOYSA-N 463.990 5.227 0 40 JKAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4[nH]c(C(C)(C)C)nc4c3)cc2)cc1 12560295 ZCYLEVOXAXIVJU-UHFFFAOYSA-N 490.585 5.116 0 40 JKAB CC(=O)O[C@H]1C=C2C[C@@H](SC(C)=O)[C@H]3[C@@H]4CC[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 12660632 VOVJBCRTCDHDSH-VBMUZIKRSA-N 460.636 5.215 0 40 JKAB CCN(CC)CCCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 12706005 CBOCZAVOQBEZNF-UHFFFAOYSA-N 469.029 5.564 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(C)cc1Cl)CC2 12872187 XPTFAYCSKKHGEC-DEOSSOPVSA-N 456.995 5.313 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2Cn2nc(-c3ccccc3Br)[nH]c2=S)c1 12897136 OCMNMDFEQATXEQ-SFHVURJKSA-N 475.412 5.182 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](CC)c3nnnn3CCc3ccccc3)cc2c1 13063759 PQWPMNYTVWJBAI-HHHXNRCGSA-N 484.648 5.216 0 40 JKAB COc1cc2c(cc1OC)CN(Cn1nc(Cc3cccs3)n(C3CCCCC3)c1=S)CC2 13071204 KOUYJPJXSNPDMY-UHFFFAOYSA-N 484.691 5.605 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1-c1ccc(Cl)cc1 13098754 PKWZSKXPJMYGMB-KRWDZBQOSA-N 479.005 5.566 0 40 JKAB CC[C@H](C)c1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nc3ccc(Cl)cc3c2=O)cc1 13128803 VZXMAYCPLYVLJB-GBESFXJTSA-N 498.092 6.434 0 40 JKAB CCc1cccc2c(C(=O)[C@@H](Sc3nnnn3-c3ccc(OC)cc3)c3ccccc3)c[nH]c12 13137247 SIWRBFIAMZUTCC-VWLOTQADSA-N 469.570 5.431 0 40 JKAB CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2cccc(Oc3ccccc3)c2)NC(=S)N1 13148714 MSKMJAFDGYIOTH-QFIPXVFZSA-N 451.498 5.189 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494753 UCHGIHICIQIGQD-SANMLTNESA-N 484.648 5.790 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1cnc2ccccc21 13497138 IVTMVZBCTOFQGE-HHHXNRCGSA-N 486.641 5.317 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2cccnc2)cc1 13513170 JFOJZLUAKXDWIB-UHFFFAOYSA-N 465.966 5.112 0 40 JKAB CN(CC(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1)C1CCCCC1 13565005 DDOANIAWXHRWGY-UHFFFAOYSA-N 492.620 5.355 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2cccc(Cl)c2C)cc1)S(=O)(=O)c1ccc(C)cc1 13585317 UWMYOMOWONLGEZ-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c(Br)c1 13683909 RKNGMFDFOQRIBD-SFHVURJKSA-N 495.417 6.081 0 40 JKAB COC(=O)c1ccccc1NC(=O)CNC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl 14153157 GXZCLKBWCLYYOL-UHFFFAOYSA-N 471.749 5.017 0 40 JKAB Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 14153737 NDNXNXOOSAKSIZ-NTEUORMPSA-N 461.370 5.755 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2Cl)c1 14154517 SGDNARPRTLJFTM-UHFFFAOYSA-N 497.831 5.994 0 40 JKAB Cc1sc2nc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)[nH]c(=O)c2c1C 14169135 ZSOKWBFULNBWSH-UHFFFAOYSA-N 472.039 5.921 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cc5ccccc5o4)ccc3O)nc2c1 14270307 WDVROGNCWQIBEJ-UHFFFAOYSA-N 457.511 5.636 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 14412630 ZVYXEISUNUOXQW-UHFFFAOYSA-N 450.604 5.480 0 40 JKAB O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1ccnn1Cc1ccc(Cl)cc1Cl 14702173 AOPNKTCRNXOLPJ-UHFFFAOYSA-N 450.194 5.115 0 40 JKAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 15276410 VAWKIFVVJANQRK-BDTNDASRSA-N 469.324 5.053 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)nc1-c1ccccc1 15906044 KXYWLRYILPNDJA-UHFFFAOYSA-N 496.510 6.925 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 15906536 IHOIFNZBCUNNSJ-QYFUJJLASA-N 497.372 7.708 0 40 JKAB CC(=O)c1ccc(NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 15944910 IVYVSEHNGKELQS-IWIPYMOSSA-N 484.552 5.325 0 40 JKAB COc1ccc(OCc2nnc(SCc3csc(-c4ccccc4)n3)n2Cc2ccco2)cc1 16050921 VVVYYBLUDQPRNY-UHFFFAOYSA-N 490.610 5.923 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4Cl)c3)nc2c1 16611251 QDGSKLYOHOCLAA-HNNXBMFYSA-N 463.990 6.789 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)CCSc3ccccc3)c2-c2nc3ccccc3s2)C1 16890363 YHCZNFZLITWVHJ-UHFFFAOYSA-N 493.679 6.050 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OCc3ccccc3)cc2)cc1 17251405 NYRZDZMIYAHNPL-UHFFFAOYSA-N 496.592 6.062 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2cccc(Cl)c2Cl)N2CCN(C)CC2)c1C 19312326 OYLSDSILHLYQTP-NRFANRHFSA-N 478.445 5.854 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2cccc(Cl)c2C)cc1 20236430 XDEZCVUUZBWFPX-LJQANCHMSA-N 456.995 5.030 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(Cl)c2)c2ccccc23)cc1 20356024 ZLTIUPWFRJMYAJ-UHFFFAOYSA-N 492.004 5.805 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1OC 21005671 FJOSQDUXMQCTPN-AREMUKBSSA-N 485.540 5.051 0 40 JKAB Cc1ccc(-c2nnc(CCC(=O)N(Cc3ccccc3)c3nc4c(s3)CCCC4)o2)cc1 21598430 QPEZCLYURFZGIX-UHFFFAOYSA-N 458.587 5.546 0 40 JKAB COc1ccc(CNCc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)cc1 22076741 QSGYJOSFOAMIAP-UHFFFAOYSA-N 452.381 7.024 0 40 JKAB C[C@@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 22429925 OHKHWSIMDLZGKT-OAHLLOKOSA-N 481.376 5.205 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 22430757 FTHSGXSKFPCLGV-UHFFFAOYSA-N 482.671 6.064 0 40 JKAB C[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)/C=C/c1ccccc1 25394683 QBCXOTOIANAMJF-JJJPLKNQSA-N 489.424 5.996 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 32073424 XFDSDLVOTWGJTD-FTJBHMTQSA-N 459.977 5.354 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccc(Cl)cc1 32709460 HQPCEGFPSLPSKP-QHCPKHFHSA-N 490.390 6.590 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCc1cc(=O)c2cccc(F)c2[nH]1 33067720 KYORYDWEZUNXSV-UHFFFAOYSA-N 452.555 5.273 0 40 JKAB Cc1c(Cl)cccc1NC(=O)Nc1ccc2nc(SCC(=O)NCc3ccco3)sc2c1 33320708 QMWOZYANCHUANZ-UHFFFAOYSA-N 487.006 5.904 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1)CCC2 33492546 BGJXUQSQBMUKKG-QYQIINSRSA-N 481.392 6.682 0 40 JKAB O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 33775925 CRGWOIMIYIAAPF-UHFFFAOYSA-N 490.978 6.614 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2cc(Cl)ccc2C)cc1 33784966 XLCIHSZABPXYFL-HSZRJFAPSA-N 498.004 5.434 0 40 JKAB CCN(CC)CCC[C@@H](C)Nc1nc(/C=C/c2ccccc2Cl)nc2cc(Cl)ccc12 33956744 GBQQMZXOLGTRKW-NKAIQICCSA-N 457.449 7.029 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 34714957 RNAXUSQALAUWEL-CYBMUJFWSA-N 488.754 6.826 0 40 JKAB O=c1c2c(ncn1Cc1ccccc1Cl)c1cc(F)ccc1n2Cc1cccc(Cl)c1 35400537 ORSHWOHIEWQGLD-UHFFFAOYSA-N 452.316 5.894 0 40 JKAB O=C(Nc1ccc(O)c(-c2nc3cnccc3o2)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 36358932 NCRAABKLKUBJMS-UHFFFAOYSA-N 466.280 6.415 0 40 JKAB COc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4cccc(C)c4C)c3n2)cc1OC 36617263 ILGWBHLPRWITID-UHFFFAOYSA-N 469.513 5.682 0 40 JKAB O=C(O)c1cccc(Cn2cc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)c3ccccc32)c1 39556246 ZGWSJEMVLNKKRS-WSDLNYQXSA-N 471.900 5.139 0 40 JKAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1 40151610 KELDOEHJJIQBKX-AWEZNQCLSA-N 479.890 5.320 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3cc(OC)ccc3OC)CC2)N=C1c1ccc(OC)cc1 40450998 GXCHEEFFWZLOMZ-UHFFFAOYSA-N 496.633 5.081 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c2ccccc2)cc1 44900351 FORVETZPFZVLIK-SANMLTNESA-N 456.567 5.315 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 59435655 BJCABFDXAZRTBN-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc(O)cc1)CC(=O)O3 79194036 JXQFZIFQZZUTOS-JENHHNONSA-N 464.514 5.021 0 40 JKAB C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 84001971 BSFZEHVOBUVXQL-STQMWFEESA-N 486.325 5.262 0 40 JKAB O=C(N[C@@H](CCc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749227 PFXPBECQTWZDJP-QHCPKHFHSA-N 470.352 5.918 0 40 JKAB COc1ccc(-c2csc(N/C=C3/C(=O)N(Cc4ccccc4)C(=O)c4ccccc43)n2)cc1OC 101237255 YNFCJNLPUVVZIH-PXLXIMEGSA-N 497.576 5.463 0 40 JKAB O=C(C1[C@H]2CCCC[C@H]12)N(CCN(C(=O)C1[C@@H]2CCCC[C@@H]12)c1ccccc1)c1ccccc1 102436234 HBCYPGZSUKDUQV-YOXCBORPSA-N 456.630 5.925 0 40 JKAB Cc1ccccc1N1C(=S)N[C@H]2c3ccccc3O[C@@]1(C)[C@@H]2C(=O)Nc1ccc(Cl)cc1 102906337 CZHBMTRJFIEWMG-HWBMXIPRSA-N 463.990 5.448 0 40 JKAB CCOc1c(Br)cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1OC 108272283 BUIGPMBJFMVXHH-UHFFFAOYSA-N 469.331 5.563 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 113964485 MUJUHHBSSPNQCG-OAQYLSRUSA-N 450.604 5.069 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCC(=O)O)[C@@H]3[C@H](OC(C)=O)C[C@H]2C1 118926479 FWTXKFKWESMCHS-RRHUREPESA-N 476.654 5.620 0 40 JKAB Cc1cccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1C 166192287 XGEYMWQFBWSYSD-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB C[C@@H](C(=O)NCCC1=CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 222723814 PFYPDUVMQDWQRM-FQEVSTJZSA-N 454.998 5.143 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 222772919 WQKLGNUREWOQAS-VWLOTQADSA-N 499.438 5.375 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 222828341 UTDLKSDIMBXFAQ-RUZDIDTESA-N 483.439 5.539 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223046901 GYBJURUAVXSLOK-MHZLTWQESA-N 476.642 5.413 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C)cc2Br)o1 223073312 OLWVHSJIRFLJAL-FGZHOGPDSA-N 486.435 5.422 0 40 JKAB CC[C@H](NC(=O)C1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccc2c(c1)CCCC2 223104164 ZAZJUXLPHRBSFI-VWLOTQADSA-N 459.461 6.352 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 223272077 MWNRALFTKCAIJU-JOCHJYFZSA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1 223321192 RDZFWQGXLNWWID-CUBQBAPOSA-N 456.630 5.482 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 223373659 AUHBOKYQLWKEPR-RBJSKKJNSA-N 488.697 5.783 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 223527611 QFOLSGKKIDRCBT-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223698067 GBALOQPFPUCUEZ-BTYSJIOQSA-N 488.647 5.876 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 223741063 PHTCPWCTLPUKLJ-NEKDWFFYSA-N 490.619 5.376 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 223930082 WTHTUEPGVMBHLU-DEOSSOPVSA-N 493.475 6.185 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223939770 PCFYMRALHBJJDO-SFHVURJKSA-N 461.433 5.629 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 223953684 YICXBADUOMUHHQ-INIZCTEOSA-N 459.373 5.079 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 224041965 BNLUVZUCIQQGER-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1Cl 224073415 WFYMHDAWPYRIKY-DQEYMECFSA-N 497.064 5.854 0 40 JKAB CC[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1)c1ccc(OC)c(OC)c1 224283769 YWEXTYIVNINEKH-NCJDQSJGSA-N 464.587 5.112 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224289079 PSCJBTUELHLWDN-HHHXNRCGSA-N 456.630 5.401 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 224413191 KISPUGJBWGPCKO-DHIUTWEWSA-N 484.383 6.965 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c2ccccc2O1 224483556 ZXOSODYIMIINGN-OAQYLSRUSA-N 479.042 5.085 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Br)s2)N1c1ccc(Br)cc1 224484335 JKUGPYMYCAIOLG-IAGOWNOFSA-N 495.265 5.845 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C2CCCC2)N1c1ccc(Br)cc1 224491236 COLSTIRVBNHRLA-FGZHOGPDSA-N 467.436 5.938 0 40 JKAB CCOc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1CSc1ccccc1 224656022 FYIHOPDKHRIOIF-UHFFFAOYSA-N 490.625 5.064 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3ccc(Cl)cc3C)S(C)(=O)=O)cc2)c1 224770743 QHOKLOKZQXYSSA-UHFFFAOYSA-N 472.994 5.013 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 224866098 PJGVVIBVEYWMHR-HSZRJFAPSA-N 463.449 5.814 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 224929215 YKDPMNSRSOZMGI-VWLOTQADSA-N 483.439 5.701 0 40 JKAB Cc1ccc(CSCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224979667 VWJUWCNPLKKMQH-JOCHJYFZSA-N 452.664 5.137 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 225059229 VNPMGNFPKGVLSD-RUZDIDTESA-N 471.041 5.592 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1C 225247912 WPRJSJPEIGWBTH-GDLZYMKVSA-N 498.667 5.771 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 225288648 CQNNRTAOCIJNJB-AREMUKBSSA-N 481.011 5.578 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(C3CCCCC3)c2)N1c1ccc(OC2CCCC2)cc1 225382340 RILQXIMWPCOVDZ-IZLXSDGUSA-N 486.685 6.887 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 225431088 KGKVMVQNQHDKPR-RUZDIDTESA-N 497.010 5.414 0 40 JKAB Cc1ccc([C@@H](NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c2ccccc2)cc1 225511394 PKLNZADPYTXQRU-LJAQVGFWSA-N 492.688 7.600 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2)o1)Nc1ccccc1 225535731 XDRKLLGJPOBEHI-UIOOFZCWSA-N 486.572 5.482 0 40 JKAB C[C@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C1 225551387 ZUQHLWFFGATMPJ-QFIPXVFZSA-N 469.069 6.681 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225613143 YXDYZJFLBKGZBE-QVKFZJNVSA-N 469.840 5.911 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 225637201 RAGBGEOICLRWMV-DEOSSOPVSA-N 485.024 5.098 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225642830 IOJWNFLKBITCFT-GOSISDBHSA-N 477.476 6.165 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 225739464 UZWSDGZOLZATHD-DVECYGJZSA-N 493.475 6.183 0 40 JKAB O=C(c1cncc(Cc2cccc(F)c2)c1)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257206669 BELKPGGRGBBVIL-HSZRJFAPSA-N 455.533 5.410 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCCN(CC3CC3)C2)ccc1Cl 257246161 ISVGTJKYQHILSN-HHHXNRCGSA-N 455.042 5.568 0 40 JKAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@@H](c2nccnc2Oc2ccccc2F)C1 257253557 JZJMSUJQQYRDOI-OAQYLSRUSA-N 460.553 5.024 0 40 JKAB O=C(C1c2ccccc2Oc2ccccc21)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)O2 257291936 QJHRYYNPBZINGN-NDEPHWFRSA-N 454.526 5.332 0 40 JKAB COc1cc(C(=O)N(CC(=O)O)Cc2ccccc2Cl)cc2c1O[C@@](C)(Cc1ccccc1F)C2 257312160 UMSOCALNSRTPFJ-MHZLTWQESA-N 497.950 5.151 0 40 JKAB Cc1cccc(Cc2cncc([C@H]3CCCN3Cc3ccc(-c4ccc(C(=O)O)c(O)c4)o3)n2)c1 257337274 YSCUNIJVEVOQJE-RUZDIDTESA-N 469.541 5.377 0 40 JKAB CN([C@H](C(=O)Nc1ccccc1SCc1ccc(Cl)cc1)c1ccccc1)S(C)(=O)=O 260746151 SXGHFROAWIVNPW-QFIPXVFZSA-N 475.035 5.204 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 408632651 GKMQXYIQOYPMPK-WQRHYEAKSA-N 459.310 6.521 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3c(C)cccc3C)cc2)c1 408644520 GIYHPQSZNTZIFG-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccccc2Oc2ccccc2)cc1 408679343 VZZBXFJRWUEAAH-UHFFFAOYSA-N 476.532 6.619 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(Cl)cc2)c(C)c1 408696422 BGXLTNMLMZJKPB-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(Cl)cc2)c1 408699106 USPZATFKOWHGFK-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]12 408720582 VVBCPPKZEURWJB-LCAOSWTRSA-N 489.615 6.409 0 40 JKAB O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SCc3cccc4ccccc34)sc2c1 408750938 UGXVHECSIKIYHV-OYRHEFFESA-N 458.608 6.421 0 40 JKAB COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(C(C)C)cc2)C1=O 408865674 DJNFVUMVHQVXIL-GRSHGNNSSA-N 478.492 5.512 0 40 JKAB O=C(O)c1ccc(COc2ccc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)cc2Cl)cc1 409008004 UHQGKGBIITYBTE-HAHDFKILSA-N 493.968 5.896 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(C)c2)C1=O 409009487 AKFRJPRCXBQRLP-RVZJCZPVSA-N 460.393 6.171 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)cc2Cl)o1 409014005 LOGHGFBTPKNFRI-SECBINFHSA-N 450.174 7.116 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)s2)C1=O)Nc1ccccc1 409014045 DRDPZEGQNKTFSV-PDGQHHTCSA-N 487.027 6.228 0 40 JKAB O=C1N/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)N1c1ccccc1 409015962 SYKNXIHEPNDROU-DEDYPNTBSA-N 467.294 5.265 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccc2ccccc2c1 409061388 WVQXWRDUNVYNPE-PKAZHMFMSA-N 497.572 6.677 0 40 JKAB CCc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)cc1 409103974 ZYQGZAIEKYRAGJ-UHFFFAOYSA-N 468.409 6.779 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409128552 PLVRMVKJFPXESU-LPYMAVHISA-N 489.996 6.683 0 40 JKAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc4ccccc34)C2=O)ccc1Cl 409172619 DQKFUGTUMAOKJS-CIAFOILYSA-N 494.956 5.345 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1OC 409348178 OBTYHICAQGIEEZ-HMAPJEAMSA-N 468.575 5.166 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(-c4ccccc4)cc3)[C@](O)(C(F)(F)F)[C@@H]2C1 409354593 ILZIZLSCSJSUCW-DNRQZRRGSA-N 458.524 6.269 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2Cl)c(C)c1 409367233 MGCTWDLYZIOEQG-UHFFFAOYSA-N 471.022 5.137 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3C[C@H](O)[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@H]12 521205733 FPALOOPZBKHSKG-AYLPRMKYSA-N 462.715 5.081 0 40 JKAB O[C@@]1(COc2ccc(Cl)c(Cl)c2)CCCN(Cc2ccc(OCCN3CCCC3)cc2)CC1 585271078 GPXQEQTYLCOJRH-SANMLTNESA-N 493.475 5.264 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCCn4ccnc4C)cc3)C2)c1 585272126 FTZPSLVCTWUCJL-MHZLTWQESA-N 484.040 5.028 0 40 JKAB CCN1CCCCCCCN(C(=O)Cc2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583266 MYONBGXGHCNBRU-IAPPQJPRSA-N 476.661 5.874 0 40 JKAB COc1cccc(CC[C@@H]2O[C@@H]3c4cc(Oc5ccccc5)ccc4OC(C)(C)[C@H]3C[C@@H]2C(=O)O)c1 2037872736 HVJGDHAFERRLRE-KJNQLLBQSA-N 488.580 6.438 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)COc3ccc(Cl)cc3)Cc3ccccc31)N2CC 2037940867 YEKWPULWABSQBU-RPWUZVMVSA-N 498.067 5.137 0 40 JKAB COc1ccc(CCNC(=S)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C2CCCC2)cc1OC 931503 UMDBGVVMZBMJLU-UHFFFAOYSA-N 493.673 5.024 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2ccc(OC)cc2)N2CCOCC2)cc1 1236159 RDBNVFCHHIBECT-XMMPIXPASA-N 466.603 5.056 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(CCc1ccccc1)C(=O)Cc1cccs1 1331771 XUJBJERCBZOLCT-NDEPHWFRSA-N 468.622 5.420 0 40 JKAB Cc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)cc1C 1332170 HPFVKKRFBIFLQV-AREMUKBSSA-N 468.532 5.568 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)Nc3ccccc3)cc2c1 1335646 JGXBGLRYWZCZQO-UHFFFAOYSA-N 457.530 5.170 0 40 JKAB CCc1ccccc1NC(=S)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)CC1 1357308 VAOXDVJNXXMCGB-QGZVFWFLSA-N 491.730 5.775 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cc(I)ccc2Cl)cc1)c1ccccc1 1512861 AJHPEGIGFWIOIP-UHFFFAOYSA-N 476.701 5.449 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1cccnc1 1838826 XAHHUQOXKKRFRC-UHFFFAOYSA-N 482.840 5.009 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4cccc5c(Br)cccc45)ccc3o2)cc1 2056922 UEOZGGJDNGXLMQ-UHFFFAOYSA-N 499.408 7.960 0 40 JKAB O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(OCc3cccc(Br)c3)cc2o1 2128811 DIQPEJCZBTVOGQ-UHFFFAOYSA-N 475.294 5.908 0 40 JKAB biogenic COc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 2177977 XXGUPXQSXBWVLA-MRXNPFEDSA-N 460.799 6.541 0 40 JKAB COc1cccc(NC(=O)c2c(-c3ccc(F)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)c1 2205115 BLROLFXPLHTBRC-UHFFFAOYSA-N 479.555 6.811 0 40 JKAB Cc1nc(N)nc(-c2ccc(OCc3ccc(Br)cc3)cc2O)c1-c1ccccc1 2218805 AUUGUUNWHVDUED-UHFFFAOYSA-N 462.347 5.748 0 40 JKAB biogenic Cc1cccn2c(=O)c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)n(Cc4ccccc4)c3nc12 2232378 HGBGABFKVOTCGV-UHFFFAOYSA-N 476.458 5.277 0 40 JKAB Nc1c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc2n1-c1cccc(Cl)c1 2246469 QGSVBEYXEOXNQI-UHFFFAOYSA-N 462.340 5.393 0 40 JKAB Cc1ccc(-c2nn(CCC(=O)Nc3ccc(Br)cc3)c(=O)c3ccccc23)cc1 2263307 AWMAGNRUCCWMEB-UHFFFAOYSA-N 462.347 5.163 0 40 JKAB CC[C@@H](Sc1nnc(NC(=O)CCc2ccccc2)s1)C(=O)Nc1ccc(Cl)cc1 2441936 RVYSCDSLEWGQRV-QGZVFWFLSA-N 461.012 5.272 0 40 JKAB O=C(Oc1ccc(Sc2ccc(OC(=O)c3ccc(F)cc3)cc2)cc1)c1ccc(F)cc1 2534556 AJZZSMOGQFYFSG-UHFFFAOYSA-N 462.473 6.554 0 40 JKAB CCc1cc2c(=O)n(CCc3ccccc3)c(SCC(=O)NCc3ccc(Cl)cc3)nc2s1 2637491 MDMNVSSIIWCMGH-UHFFFAOYSA-N 498.073 5.325 0 40 JKAB CC(C)N(Cc1ccccc1)C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1 2652120 ROWAYIKBTWUJFN-SFHVURJKSA-N 472.058 5.073 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2cccc(C)c2O3)cc1 2691171 GDZRYHZHQDBSQY-UHFFFAOYSA-N 467.594 6.496 0 40 JKAB CCOc1ccc(S(=O)(=O)c2cn(Cc3ccc(Cl)cc3)c3ccc(F)cc3c2=O)cc1 2692569 LTAAZKRQZAJAHP-UHFFFAOYSA-N 471.937 5.074 0 40 JKAB CN(Cc1c(Cl)cnn1C)C(=O)c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1 2808724 MNIGTXDSIPQSDL-UHFFFAOYSA-N 498.896 5.227 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)N1CN(c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc21 3168861 OLUMTRCOZOVJEN-UHFFFAOYSA-N 491.787 5.895 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3sc4ccccc4c3Cl)ccc21 3215525 LIDVEVJJDJVBCK-UHFFFAOYSA-N 462.958 6.478 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C2CCCCC2)cc1 3259081 HODIDOHLIKIKTI-UHFFFAOYSA-N 471.026 6.152 0 40 JKAB CCCN(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 3283938 CGRMNJOODCRQLS-UHFFFAOYSA-N 466.603 5.444 0 40 JKAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)c1C 3340949 RJSOOGJEWSELMA-UHFFFAOYSA-N 473.598 5.950 0 40 JKAB Cc1ccc(Cc2sc(Br)nc2NC(=O)CSc2nc3ccccc3o2)cc1 3399254 DBKUCLYCCBRITB-UHFFFAOYSA-N 474.405 5.677 0 40 JKAB Cc1c(NC(=O)Cc2csc(-c3cccc(Oc4ccccc4)c3)n2)c(=O)n(-c2ccccc2)n1C 3433472 WBIQVAGXXDNXKO-UHFFFAOYSA-N 496.592 5.581 0 40 JKAB O=C(Oc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1)c1ccccc1 3633515 CZYNMQDXLBBVRO-SANMLTNESA-N 470.550 5.221 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3s2)cc1 3664368 FPTKRPBTMUTHRC-UHFFFAOYSA-N 488.722 8.436 0 40 JKAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1 3846946 FLCAXIRTJMKKAX-MRXNPFEDSA-N 469.031 6.956 0 40 JKAB biogenic CC(C)COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)c1 4121916 CKUQCFLFLHAMAN-UHFFFAOYSA-N 498.048 5.651 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccc3Br)ccc2Cl)c(C)c1 5941732 DFGDGMDLAFAREP-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB COc1ccc(/C=C/C2=NN(c3ccc(Cl)cc3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1OC 8431547 AXWKLBSUJGOQGC-HAOIVFDCSA-N 478.976 6.395 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1cc(C)c2ccc(OC)cc2n1 8433126 FSTTYAGXNVSOTJ-UHFFFAOYSA-N 498.651 6.249 0 40 JKAB CCOc1ccc(C(=O)NC(=S)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1Br 8443403 DILWWOSVDBVGAG-QRYOHXEKSA-N 465.457 5.057 0 40 JKAB Cc1ccc(C)c(OCCn2c([C@@H]3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)c1 8587004 MSPIBXJVJOBAJD-JOCHJYFZSA-N 457.549 5.387 0 40 JKAB O=c1/c(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)sc2nc3ccccc3n12 8738205 DXIVVMQNQBYAGU-YUMHPJSZSA-N 457.558 5.613 0 40 JKAB Cc1ccc(OCCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c(C)c1 8756021 XYNKAKXUWSXRET-QFIPXVFZSA-N 471.576 6.172 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1F)c1ccccc1F 8810699 KCELFCUAGYJDNQ-UHFFFAOYSA-N 480.492 5.810 0 40 JKAB Cc1ccc(-n2c(/C=C/c3ccco3)nc3ccc(I)cc3c2=O)cc1 8861343 NBTDYNDAUOACLC-PKNBQFBNSA-N 454.267 5.062 0 40 JKAB O=C(NC(=S)Nc1ccc(I)cc1F)C(c1ccccc1)c1ccccc1 8895001 HDYVODMZVLSMFS-UHFFFAOYSA-N 490.341 5.075 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)c1 8904448 ZVPRMJYJRZDJPK-GOSISDBHSA-N 458.002 5.074 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)c1ccc(NC(=O)c2ccccc2)cc1 8965727 KILSAPAYEOULAW-UHFFFAOYSA-N 492.988 5.275 0 40 JKAB COc1ccc(-c2c(C)noc2-c2ccc(OCc3c(Cl)cccc3Cl)cc2O)cc1OC 8970919 XRFHYBMPGMBHMY-UHFFFAOYSA-N 486.351 6.926 0 40 JKAB biogenic O=C(c1ccccc1)[C@H](Sc1nc(O)cc(CSc2ccc(Cl)cc2)n1)c1ccccc1 9019530 SBSAORUUNUKHDP-XMMPIXPASA-N 479.026 6.844 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCc1cccc(OC)c1OC 9033642 ILASLDJHOJIJQQ-GJMCBJSESA-N 487.681 5.753 0 40 JKAB biogenic CC(C)OC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)[nH]1 9199704 PCDWUECYGVRDSP-UHFFFAOYSA-N 452.580 5.065 0 40 JKAB O=c1/c(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)sc2nc3ccccc3n12 9275667 UHDOKJROIDCRPF-SRZZPIQSSA-N 453.350 5.343 0 40 JKAB COc1cc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)ccc1OCc1ccccc1 9299663 DNONLYOYSNANMV-UHFFFAOYSA-N 493.647 6.422 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1 9439338 OVOFCZUHQUTPIZ-AZGAKELHSA-N 477.402 6.823 0 40 JKAB COc1ccc(OC)c(NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2-c2ccccc2)c1 9508198 DJCSTWYYZAFMAK-OAHLLOKOSA-N 466.588 5.132 0 40 JKAB CC(C)CCn1c(S[C@H]2CCOC2=O)nnc1-c1cc(-c2ccccc2)nc2ccccc12 9546815 IGPSYEIKGFODAQ-QHCPKHFHSA-N 458.587 5.614 0 40 JKAB Cc1cccc(-c2nnc(S[C@@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)n2Cc2ccco2)c1 9595310 OEXCNWOODGWHRJ-MSOLQXFVSA-N 464.566 5.392 0 40 JKAB Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccc(O)cc2)on1 9597821 DVCRKUKIICHHRA-UHFFFAOYSA-N 457.317 5.468 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)cs2)cc1 9647071 CTJMPMBLEMYNIR-QFIPXVFZSA-N 463.603 5.131 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)C(c2ccccc2)c2ccccc2)ccc1Cl 9662498 GHYZOUQKIMESBI-UHFFFAOYSA-N 471.022 5.232 0 40 JKAB COc1cccc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)c1OCc1ccccc1Cl 9892664 CZDNVJYTFVYQJZ-UHFFFAOYSA-N 482.964 5.075 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CNc1nc(Nc2ccccc2F)nc(Nc2ccccc2F)n1 9908067 WTLTUHUHKSXCTG-UHFFFAOYSA-N 495.921 5.649 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)o2)c1 9909591 ZFLBFSSLWKRXDE-QGZVFWFLSA-N 480.615 5.065 0 40 JKAB O=C([C@H]1CCCN(Cc2cccc(Oc3ccccc3)c2)C1)N1CCC(Cc2ccccc2)CC1 9933451 OWNQWGKPKCIMFL-NDEPHWFRSA-N 468.641 6.172 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1sc2nc(-c3cccs3)c3c(c2c1N)CCCC3 9970835 BDMLVXFPSVDXFC-UHFFFAOYSA-N 463.584 5.525 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nc2c(oc3ccccc32)c1=O 9971043 JUJWPKBJHNCWBE-UHFFFAOYSA-N 459.502 5.310 0 40 JKAB Cc1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10333230 RHIZIRIEVZIVJB-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB Cc1nn2c(SCc3cccc4ccccc34)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 10493516 NJBBRDOMEIOIAR-UHFFFAOYSA-N 472.057 8.101 0 40 JKAB Cc1ccc(-c2csc3nc(CSc4nnc(NCCc5ccccc5)s4)[nH]c(=O)c23)s1 10778474 NEQIHESKNRSKJJ-UHFFFAOYSA-N 497.696 5.820 0 40 JKAB COc1ccc(C(=O)[C@@H](Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)c2ccccc2)cc1F 11865500 AATRRBGACGQTOC-PMERELPUSA-N 480.491 6.611 0 40 JKAB O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 12393176 MVSMAVROJYMJIH-UHFFFAOYSA-N 476.502 5.274 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc(C)c(C)n1C1CCCCC1 12506407 NXDURMOLYTUDCF-UHFFFAOYSA-N 473.668 5.648 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c(C)n1C[C@H]1CCCO1 12551116 JVCLYTGDVVWJET-OAQYLSRUSA-N 476.602 5.159 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cnc4c(cnn4C(C)C)c3)c2)cc1C 12560800 HHXABFSPMKVRCI-UHFFFAOYSA-N 498.008 5.336 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(-c3ccccc3)cc2)NC(=O)N1 12564021 YMFJVBODFPAJJU-QFIPXVFZSA-N 462.347 5.383 0 40 JKAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccccc2F)c1 12567071 RAUPOMBNXILYDA-UHFFFAOYSA-N 491.540 5.449 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C2CCC(C(C)(C)C)CC2)cc1 12604618 JESNZISZKBFXFB-JGZAQREWSA-N 476.617 5.769 0 40 JKAB O=C(COc1c(Br)cc(Br)c2cccnc12)NC12CC3CC(CC(C3)C1)C2 12613993 BFIGFWLFQCSAEL-UHFFFAOYSA-N 494.227 5.224 0 40 JKAB CCSc1nnc(NC(=O)c2cc3c(C)nn(Cc4ccc(Cl)cc4)c3s2)s1 12617785 QLBRLUJHWUFEJH-UHFFFAOYSA-N 450.014 5.324 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N[C@H](c3ccc(C)cc3)c3cccs3)o2)cc1 12632572 LAWHGOGSSOVTIJ-XMMPIXPASA-N 492.670 5.951 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)cc3Cl)c2)cc1 12637391 NUWMPDJJQIPZBA-UHFFFAOYSA-N 479.385 5.123 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1cc2c(cc1Cl)OCCCO2 12791984 YVKGLUWQFKSBBP-UHFFFAOYSA-N 491.993 5.004 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nc2ccc(SC(F)F)cc2s1 12852060 YAUXBRMRDMPBBB-IBGZPJMESA-N 491.629 6.302 0 40 JKAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13041749 QCFORMDITBYJBU-UHFFFAOYSA-N 481.902 5.650 0 40 JKAB COc1ccc(CNC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)cc1 13148797 GJFIRJKURRYVQQ-UHFFFAOYSA-N 454.571 5.007 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13498452 CVUQYPDAXZLVRP-MHZLTWQESA-N 484.648 5.267 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13500120 YTTAORWICQOCOS-VWLOTQADSA-N 476.669 6.004 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3Cl)[C@@H]2C1=O 13749540 CRYCDDDPTISSKT-FKBYEOEOSA-N 453.325 5.353 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)c(OC)c1 13811356 QYPYEBUHZCNRGT-UIOOFZCWSA-N 498.608 5.886 0 40 JKAB COc1ccc(OC)c(-c2c([C@@H]3c4ccccc4C(=O)N3C[C@@H]3CCCO3)c3ccccc3n2C)c1 13942441 MKDQITUWXZFMDM-WRONEBCDSA-N 482.580 5.587 0 40 JKAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 14022630 XBDMKDJRZYMLBZ-DEOSSOPVSA-N 452.576 5.209 0 40 JKAB CCCCC1CCC(C(=O)Nc2ccc(-c3ccc4nnc(-c5cccnc5)n4n3)cc2)CC1 14056160 WDSIJKSMZWRPJX-UHFFFAOYSA-N 454.578 5.788 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(Br)c(Cl)c2)cc1 14413536 UZVVGIRJXZVSED-UHFFFAOYSA-N 493.810 5.488 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OC 14831387 WFKVNZKGZXRFJM-UHFFFAOYSA-N 498.445 5.016 0 40 JKAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3cc(F)ccc3F)CCC(=O)N2c2ccc(OC)cc2)cc1 15005127 IREIRHGBRSOLOQ-SQJMNOBHSA-N 466.484 5.105 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1cc2ccccc2o1 15018958 WSWXTIGTXPAAJH-UHFFFAOYSA-N 485.407 5.821 0 40 JKAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1ccccc1OCc1ccccc1Cl)CC(=O)N2 15083358 GHDXYHDVOIXUIP-QGZVFWFLSA-N 480.355 5.331 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CNCc3ccccc3)sc3c2CC[C@H](C(C)(C)C)C3)c1 15946744 PTLGLQOMWUHUOW-NRFANRHFSA-N 489.685 6.188 0 40 JKAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccccc32)c(OC)c1 15947182 BXPJSNZIZDMVAQ-GDLZYMKVSA-N 473.569 5.143 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(OC)cc2)n1[C@@H]1CCCC[C@H]1C 16043638 JCLHCOYWYAIWEB-HOYKHHGWSA-N 479.646 6.599 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C(\C#N)C(=O)Nc1cc(C)ccc1C 16411784 TYRFWYSNYWRZII-VGOFMYFVSA-N 464.157 5.383 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2ccccc2)cc1 16788732 MJKABPHFVGGIHI-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2-c2ccc(C)cc2)cc1 16789384 AHHUQZWPIAPVPV-UHFFFAOYSA-N 472.614 5.811 0 40 JKAB COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2ccco2)c1 16977494 NXQAVOMNSLTKTQ-UHFFFAOYSA-N 479.602 5.537 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1 17086024 UFZUFCVNSVTSRO-ASSNKEHSSA-N 475.441 7.320 0 40 JKAB Cc1cc(C)cc(NC(=O)Cn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)c1 18190728 VTEJHFDDQHANGJ-UHFFFAOYSA-N 453.258 5.404 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccco4)n3C[C@@H]3CCCO3)n2)cc1C 20395175 RKFPCEQYVJZJLE-SFHVURJKSA-N 495.630 5.188 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccccc3SCc3ccccc3)c2)cc1 20483048 MHYFFNAXXVWSBI-UHFFFAOYSA-N 479.645 7.760 0 40 JKAB Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1C 20529906 NPTSTVBRELDSOO-LJQANCHMSA-N 454.617 5.248 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cccc3ccccc23)n2c1nc1ccccc12 20801947 ANOVXIQBQKLWGZ-LOSJGSFVSA-N 455.558 5.495 0 40 JKAB COc1ccccc1-n1c(C)c(C)c2c1ncn1nc(CSc3nc4ccccc4s3)nc21 21801251 VBDQRFUOOZSRLT-UHFFFAOYSA-N 472.599 5.596 0 40 JKAB O=C(CCn1c(CN2CCN(C/C=C/c3ccccc3)CC2)nc2ccccc21)c1ccccc1 22463155 VIAYOUBFHWUVLW-FMIVXFBMSA-N 464.613 5.140 0 40 JKAB in-man COc1ccccc1-c1nn(Cn2nc(C)c(Cl)c2C)c(-c2ccccc2OC)c1Cl 22563897 KAPLDZWSIAAIGB-UHFFFAOYSA-N 457.361 5.860 0 40 JKAB CCc1nc2sc([C@@H](c3ccc(C(C)C)cc3)N3CCN(c4ccccc4)CC3)c(O)n2n1 22854559 CJJGGKDETWBNQW-HSZRJFAPSA-N 461.635 5.094 0 40 JKAB Cc1ccc(Sc2nc3c(C)cccc3cc2/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1 27573020 XSKORACXOLUVLV-HZHRSRAPSA-N 470.981 7.001 0 40 JKAB Cc1c(Cl)cccc1Nc1nnc(SCC(=O)N2CCC[C@H]2c2cccs2)s1 27817626 PMMNFJZOCDOIKE-HNNXBMFYSA-N 451.042 5.761 0 40 JKAB Cc1nc(S[C@@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)n(C[C@@H]2CCCO2)c1C 29589880 LTMYTXGHZSIBNS-GJZGRUSLSA-N 456.593 5.090 0 40 JKAB COc1ccc(-c2nc3c(s2)CN([C@H](C(=O)O)c2c[nH]c4ccc(Cl)cc24)CC3)cc1 31815648 SYOPCCDMABVHKT-NRFANRHFSA-N 453.951 5.137 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)c(Cl)c2)C(C(=O)Nc2ccccc2)=C(C)N1 31829991 ITXYXQFUYZYHKQ-UHFFFAOYSA-N 492.406 6.506 0 40 JKAB Cc1sc2c(c1C)c1nc(-c3cccnc3)nn1c(=O)n2Cc1c(Cl)cccc1Cl 32070444 UDWMBILPRSVMPO-UHFFFAOYSA-N 456.358 5.140 0 40 JKAB COc1ccc(-c2c(C(=O)O)sc3c2N=C(O)C[C@]32C(=O)Nc3ccc(Cl)cc32)cc1 32073665 LGCOMLXNYITNRK-JOCHJYFZSA-N 454.891 5.005 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc2ccccc2c1 32114762 COLWXSHHWVCDMR-UHFFFAOYSA-N 493.922 6.706 0 40 JKAB O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc(Cl)c(Cl)c1 32116459 HLZRHHHXAGMZNF-UHFFFAOYSA-N 499.011 5.351 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116627 UCPNYYBZUSMMDK-UHFFFAOYSA-N 489.325 6.134 0 40 JKAB CC(C)Oc1ccc(-c2noc(CSc3nc4cc(-c5ccccc5)sc4c(=O)n3C)n2)cc1 33129063 DAMJYXSWODLDDM-UHFFFAOYSA-N 490.610 5.792 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)N[C@@H](C)c1ccccc1 33597901 PKKGKQQVSPRNKX-IBGZPJMESA-N 460.603 5.308 0 40 JKAB O=C(COC(=O)c1cc2ccccc2cc1O)Nc1nc(-c2cccc(Br)c2)cs1 33632693 XNNJNPGGQRIFCJ-UHFFFAOYSA-N 483.343 5.227 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc4ccccc4c3)C2=O)ccc1OCc1ccncc1 33676102 OTJJONPDNFDGAI-QQXSKIMKSA-N 482.561 6.059 0 40 JKAB CCN1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)CC1 33863175 ZXJNVERNWZBTAB-UHFFFAOYSA-N 497.064 5.486 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1 35240681 HWMMXDIIENLBRO-KRWDZBQOSA-N 467.034 7.057 0 40 JKAB CC(=O)Nc1ccc(CN2CCC[C@H]2c2nc(-c3ccc(OC4CCCCC4)nc3)no2)cc1 35425533 LXXDVXBTGMWVEE-QHCPKHFHSA-N 461.566 5.139 0 40 JKAB biogenic,in-vitro O=C(N[C@H](C(=O)O)c1ccc(Br)cc1)OCC1c2ccccc2-c2ccccc21 39795868 YZEMVMPFMBPCHY-NRFANRHFSA-N 452.304 5.114 0 40 JKAB O=C(Cn1ccc2cc(OCc3ccccc3)ccc21)NCCc1c[nH]c2ccc(Cl)cc12 40266809 RENRGRMABYZFAX-UHFFFAOYSA-N 457.961 5.714 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccc(Cl)cc1Cl 59186101 WPQGXBXMXSWITL-LSCVHKIXSA-N 494.296 7.093 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)cc1 59483378 VFAGHODETGDICD-UHFFFAOYSA-N 466.631 7.739 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5ccc(F)cc5F)n4ccn3n2)cc1 67260717 RJHRIBNTUJQGRR-UHFFFAOYSA-N 465.529 5.793 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3cc(Cl)ccc3C)nc3ccsc3c2=O)cc1 67689859 IHBXFLFLCUBQFX-UHFFFAOYSA-N 486.018 5.208 0 40 JKAB O=C(NCCc1cc(Cl)cc(Cl)c1)C(=O)N(CC(F)(F)F)c1ccc(Br)cc1 69431639 IACOPUYISCWJHK-UHFFFAOYSA-N 498.126 5.010 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@@H]1CCCN1C(=O)OCc1ccccc1)C1CCC1 72215497 ZOXQZISMXTWVJL-QFIPXVFZSA-N 451.567 5.849 0 40 JKAB O=C(NCc1ccccn1)c1cc2ccc(-c3ccc(C(F)(F)F)cc3)cn2c1-c1cocn1 96155508 PFNKSJDMIGWOIL-UHFFFAOYSA-N 462.431 5.605 0 40 JKAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCc4c(Cl)cccc4Cl)cc3)C(=O)[C@H]21 100390569 SGHNGZUXFDJZOI-BUBGVCCWSA-N 456.325 5.052 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(O)=C2[C@@H]1c1ccc(OC)cc1 100429308 NBMXHYFAFIQFLW-RCRUUEGKSA-N 466.581 6.964 0 40 JKAB COc1ccc(OC)c([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)c1 102689034 ZKNFKHNIUFVWRG-JOCHJYFZSA-N 474.479 6.059 0 40 JKAB CC1CCN(C(=O)[C@H](C)OC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(Cl)cc2)CC3)CC1 103127224 AAIPCQMJCKWUIG-AJNNJPABSA-N 489.015 6.179 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(OCc4cccc(C)c4)cc3)C2=O)cc1 106783013 KCIPCHXAUMPOHL-UQQQWYQISA-N 459.567 5.998 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(CNc2ccc(Cl)cc2)cc1Br 108086437 YZKCSRBZVAVBBD-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4CC(CN(C)C)CN(C)C)[C@@H]3CC[C@@H]2C1 118923246 PICLLOBAUVAXDN-XNYGASHHSA-N 460.747 5.707 0 40 JKAB CCC(=O)O[C@]12CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)[C@@H]1C2(Cl)Cl 118936249 WTVVSLHZSFIKCT-DSXQXKDBSA-N 453.450 6.260 0 40 JKAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C 123328382 DESKMGPXRKEZPC-WEGPTDJPSA-N 490.681 5.708 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccccc2)C1=O 214130020 ALNRCGXHRGWRKJ-VULFUBBASA-N 473.638 6.790 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222479678 KBXOYGHTNNXHMU-DEOSSOPVSA-N 499.438 5.375 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 222484160 LYDWQHIMPDPWPO-MHZLTWQESA-N 477.048 5.782 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 222982442 IQXIQNKMCQDMAS-QGZVFWFLSA-N 493.475 6.002 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223071721 OYCMTNZHABOASJ-LEWJYISDSA-N 462.402 5.657 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(Cl)c1 223285918 YENIEDASJRUIKY-IBGZPJMESA-N 473.853 5.433 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1C(C)C 223313319 WRUBQQSORUFYAW-OAQYLSRUSA-N 494.657 6.036 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 223400794 PVSZZFKDIVHWBB-QFIPXVFZSA-N 495.516 6.588 0 40 JKAB CCc1ccc(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccccc2)cc1 223419226 KYGZVIWDLPTYAL-QFIPXVFZSA-N 464.631 5.247 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)ccc1Cl 223473157 RYPCVTFBDVKTJL-ZEQRLZLVSA-N 460.006 5.402 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1cccnc1 223474839 UKFZPDRBOUGFQS-XZOQPEGZSA-N 491.414 5.672 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 223496147 KCUJFCOGWIGRTH-SANMLTNESA-N 478.633 5.144 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 223608850 FBJNNUKIIMAECO-OAQYLSRUSA-N 465.421 5.404 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223773236 KRZGEPBPYWZEKR-UIOOFZCWSA-N 454.599 5.675 0 40 JKAB C[C@@H](CNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 223790473 CNAIVOPDEOFCSD-KRWDZBQOSA-N 477.413 5.109 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)c1 224037576 BTWUGJINXRDEDM-JWQCQUIFSA-N 499.548 5.034 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224103558 NHJMAIDYRYMUHY-DEOSSOPVSA-N 468.641 5.727 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc[nH]3)cc2Cl)C1 224117615 UPRBZEPTIADXAC-PYMOVNHWSA-N 466.054 5.723 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2OC)cc1 224271610 QBJBJKLUMYINOI-UHFFFAOYSA-N 465.855 6.207 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224296647 UTSQLIOAAASBIP-OAQYLSRUSA-N 451.394 5.096 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 224325708 RJOXXZIQJRNYBC-OAQYLSRUSA-N 497.850 5.892 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 224373355 UMOYUBGYOZMNBM-GOSISDBHSA-N 465.421 5.342 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 224405805 VFXMWGZWMUKBRC-DEOSSOPVSA-N 454.586 5.194 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 224413612 UHWKFMJYRSFERA-DEOSSOPVSA-N 497.010 5.413 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 224427647 NILMQJASMPWJLC-OAQYLSRUSA-N 467.462 5.560 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1)S(C)(=O)=O 224503487 KFBSJKDAUKMYLP-UHFFFAOYSA-N 466.603 5.309 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1COc1ccccc1C(C)(C)C 224517037 XBNIFJPGVFSBEX-IBGZPJMESA-N 466.021 7.106 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 224580670 LAMZVEMANJJVCU-BJKOFHAPSA-N 461.974 6.181 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1CSc1ccccc1 224655894 LCVZMULVIONASX-UHFFFAOYSA-N 462.615 5.349 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccn(C(C)(C)C)c3)cc2)cc1 224700513 AQRBWDIPCQNMFB-SVBPBHIXSA-N 482.653 6.916 0 40 JKAB Cc1ccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224758335 ZWUMIMAVSMLWPO-SFHVURJKSA-N 461.433 5.711 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1 224761255 VUSGACBAFQMDAX-IBGZPJMESA-N 459.055 5.688 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224870631 REAVPXUDXAYACA-GOSISDBHSA-N 461.433 5.711 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 224877323 IFZUMHITYPUOAJ-KRWDZBQOSA-N 451.007 5.295 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)ccc1Br 224922537 MALUOZKPJSSQSM-DHIUTWEWSA-N 481.463 6.083 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224951555 MOQNYBIQRVQKLW-UHFFFAOYSA-N 467.750 6.985 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 224953555 BPNKSEVFMSFLGJ-AREMUKBSSA-N 481.011 5.576 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 225268103 DYCDYXYWNYPYDB-MSOLQXFVSA-N 465.421 5.321 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1 225573397 UUWATWQVWROYRH-SANMLTNESA-N 460.643 5.172 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225578120 VSZMXRXZLFVFIW-OUTSHDOLSA-N 470.657 6.239 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225607352 SUWRSPVMQLOOFO-SFHVURJKSA-N 465.421 5.403 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 225611641 HYPOTXGJQBLILE-IERDGZPVSA-N 451.394 5.094 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225613322 RNGNLWDNIBKXKU-AREMUKBSSA-N 493.047 5.402 0 40 JKAB COc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225652098 RRZVWALOSOGJPD-INIZCTEOSA-N 483.461 5.177 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 225721083 KLNABXJVWBGERA-JTSKRJEESA-N 465.421 5.403 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225755456 FBFCGAXULQJEHI-LJAQVGFWSA-N 486.656 5.403 0 40 JKAB O=C(O)c1cn(C(=O)c2ccc(-c3ccc(Br)cc3Br)o2)c2ccccc12 226765222 UJTIMEMVBRKONL-UHFFFAOYSA-N 489.119 5.813 0 40 JKAB Nc1c(C(=O)c2ccc(Br)cc2)sc2nc(C(F)(F)F)c3c(c12)CCCC3 257173854 ZKCHBRNJJBUSRI-UHFFFAOYSA-N 455.299 5.770 0 40 JKAB COc1ccccc1-c1cccc(CC2(C(=O)NCCCN3[C@H](C)CCC[C@H]3C)CCOCC2)c1 257316239 VETBUIHJGDNNPD-DNQXCXABSA-N 478.677 5.471 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260949577 XURPTARQYOBRPH-JPYJTQIMSA-N 495.085 5.511 0 40 JKAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N(Cc1ccccc1)Cc1ccccc1 408557320 MNJZMMGGWWVDDH-UHFFFAOYSA-N 497.060 5.747 0 40 JKAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1 408593656 MZLSTVKIRWQMJO-UHFFFAOYSA-N 464.591 5.489 0 40 JKAB CC(C)Oc1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 408614682 GGSDBLAANHNGOF-UHFFFAOYSA-N 496.673 5.346 0 40 JKAB CCc1nc(S/C(=C\c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)O)n[nH]1 408632131 NQQWEQNWHSOUBF-YVLHZVERSA-N 450.347 5.471 0 40 JKAB Cc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1Br 408634403 QTPMKNFTXOBVBF-DHDCSXOGSA-N 451.729 5.679 0 40 JKAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1Cl 408669655 XXJJCJXYSNEDIB-UHFFFAOYSA-N 481.774 5.010 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cccc(Cl)c2Cl)cc1 408674980 FPDOOFVRUDPVAM-UHFFFAOYSA-N 453.325 6.133 0 40 JKAB O=C(Nc1cccc(Br)c1)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 408699473 UKCVPNUGJVGMHJ-UHFFFAOYSA-N 498.178 5.712 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2)N([C@H]2CCCC[C@H]2C)C1=O 408801975 XBCXHVDJJGXQKX-PSGRFXFZSA-N 471.646 7.293 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1)Oc1ccccc1 408998340 LMFYWJZKGZZEGH-FQEVSTJZSA-N 473.754 5.441 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccc(C)cc2)cc1 409044451 CFHAIIZXVVZNNV-NFFAYCCRSA-N 465.980 6.380 0 40 JKAB CSc1cccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 409055922 QKKYZOIEFWIGKQ-UHFFFAOYSA-N 495.453 5.545 0 40 JKAB CCOc1ccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccncc2)cc1 409104062 IKLZIWSYBJOVGY-UHFFFAOYSA-N 452.967 5.553 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(C)n1-c1ccc(Cl)cc1 409104974 HEBXCCYWKBIACO-UHFFFAOYSA-N 465.804 5.339 0 40 JKAB CCc1sc2nc(SCCOc3ccc(C)cc3)n(-c3ccc(C)cc3)c(=O)c2c1C 409115809 HNCJWHFKLORHBJ-UHFFFAOYSA-N 450.629 6.106 0 40 JKAB CC1(C)OC(=O)C([C@H](c2ccccc2OCc2ccccc2F)c2c[nH]c3ccccc23)C(=O)O1 409117264 NYAXELRTEBGTAY-XMMPIXPASA-N 473.500 5.470 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCc1ccc(Cl)cc1Cl 409119611 PSDKHERMPUUZPT-UHFFFAOYSA-N 495.244 7.572 0 40 JKAB O=C(Cn1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c2ccccc21)Nc1ccccc1 409123649 HGRPADMLSPHSQD-BUVRLJJBSA-N 473.598 5.897 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409162276 ZIJWFVGTKCBKPK-UHFFFAOYSA-N 493.460 6.346 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c(OC(C)C)ccc4ccccc34)C2=O)cc1 409179152 KLLPJVAISJAJOM-IWIPYMOSSA-N 474.582 5.864 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O 409212922 SGPFQFUWFPULOD-SXGWCWSVSA-N 451.953 5.320 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C1=O)c1ccccc1 409219361 LUWANCHNSRXZPP-WPWMEQJKSA-N 479.557 6.338 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1CC 409343199 DCAGBNRMESKFQA-UHFFFAOYSA-N 494.539 5.334 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(CSCc2ccc(Cl)cc2Cl)n1C 409363716 VSCKUDBOAHVWPF-UHFFFAOYSA-N 495.501 6.410 0 40 JKAB COc1ccc(NC(=O)c2cc(C)nc3onc(C)c23)cc1OCc1ccc2ccccc2n1 524390377 HHYYAXIZWHFJGJ-UHFFFAOYSA-N 454.486 5.228 0 40 JKAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cc(-c2ccncc2)nc2ccccc12 524730540 MQKNGZRTNAWLEM-NEKDWFFYSA-N 472.633 5.040 0 40 JKAB biogenic COc1ccc(-c2ccc(C(=O)O)c(COc3cccc(Cl)c3Cl)n2)c(OC(C)C)c1 585265007 DUNKGKHYFMRLQX-UHFFFAOYSA-N 462.329 6.128 0 40 JKAB CC[C@@H](C)c1cccc2c1OC(C)(C)[C@H]1C[C@@H](C(=O)O)[C@H](CCc3cccc(OC)c3)O[C@H]21 585265504 GLYYMIYALQDQAC-MNKJVDQXSA-N 452.591 6.160 0 40 JKAB CCCN1CCCCN(S(=O)(=O)c2cccc(C)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562541 ZJYDDWJRCCEETK-RSXGOPAZSA-N 484.662 5.022 0 40 JKAB CC(=O)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 2033377418 UEAHDXNBOHLSCM-XDXDENKPSA-N 490.728 8.186 0 40 JKAB COc1cccc(C(=O)O)c1OCC(=O)N(Cc1ccccc1Cl)[C@H](C)c1ccccc1 2037854226 BBJNWKMGPSYFSK-QGZVFWFLSA-N 453.922 5.216 0 40 JKAB CCCc1ccc(OCC(=O)O)c(-c2cc(-c3ccccc3OC)n(Cc3ccccc3)n2)c1 2037872790 RUDHPLZBIOWZRL-UHFFFAOYSA-N 456.542 5.690 0 40 JKAB COc1cc(OCCCCCC(=O)O)c2c(=O)c(-c3ccc(OCCCCC(=O)O)cc3)coc2c1 2061000949 JYKGRZAKHCZJKS-UHFFFAOYSA-N 498.528 5.126 0 40 JKAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 684339 JNLVCJIFKISALM-HSZRJFAPSA-N 478.961 6.008 0 40 JKAB Cc1cccc(NCc2n[nH]c(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2)c1 852503 OBZFQLWNTKUWIV-UHFFFAOYSA-N 456.786 5.416 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 863440 PQNHRHSOGHWHBK-UHFFFAOYSA-N 462.980 5.761 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccc(OC)cc2)c1C 871485 WFFJLUGCRONLLC-UHFFFAOYSA-N 493.368 5.663 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)o2)cc1 876000 AWKNORXNLIRLCC-UHFFFAOYSA-N 459.571 6.229 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N[C@H](C)c3ccccc3)n2)cc1 920484 LTLDJPILFSBYCM-OAHLLOKOSA-N 461.509 5.531 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3Cl)S(=O)(=O)c3ccccc3)cc12 944133 KMOXKWDFWLAAPD-UHFFFAOYSA-N 483.929 5.217 0 40 JKAB O=C1N=C(O)/C(=C/c2cc(Cl)ccc2OCc2ccccc2F)C(=O)N1c1ccc(O)cc1 1175719 XVHNMPNHOSZPPT-UNOMPAQXSA-N 466.852 5.270 0 40 JKAB CC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 1335216 BMMCIEAYTFASNL-UHFFFAOYSA-N 488.609 5.047 0 40 JKAB COc1cc2cc(CN(C(=O)Nc3ccccc3Cl)C3CCCCC3)c(=O)[nH]c2cc1OC 1335674 FNIQRGYOCLQKNM-UHFFFAOYSA-N 469.969 5.566 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1cccs1 1339784 CLZTXRCVYATWQY-UHFFFAOYSA-N 470.019 5.421 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1CCc1ccc(Cl)cc1)Nc1ccccc1 1441429 CEJUVJFZRCNAOX-JOCHJYFZSA-N 482.367 5.402 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)OCc1ccc2ccccc2c1 2050969 HABBEPHZZODMSQ-UHFFFAOYSA-N 473.326 7.159 0 40 JKAB CCCOc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3n2)cc1 2088344 MGFAVIDLYSQHQW-UHFFFAOYSA-N 464.609 6.786 0 40 JKAB C[C@H]1CCCCN1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C)C3 2106353 IMPUVSODTFJSEO-SJORKVTESA-N 467.660 5.065 0 40 JKAB CCOc1ccc(-c2nc(C(=O)NCCc3ccc(F)cc3)cc3c2[nH]c2ccccc23)cc1OC 2121183 KRUVDNXEIUYUTL-UHFFFAOYSA-N 483.543 5.902 0 40 JKAB biogenic COc1cc([C@@H]2Nc3ccc(C)cc3[C@@H](OC(C)=O)C2(C)C)ccc1OCc1ccc(F)cc1 2138578 NVUUNQDCWDDUTP-RRPNLBNLSA-N 463.549 6.519 0 40 JKAB CC(C)c1ccc(OCC(=O)NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 2145412 DTANNDMAWRKOQZ-UHFFFAOYSA-N 464.431 5.740 0 40 JKAB O=C(NC1CCCCC1)N(C(=O)c1cc2ccccc2n1Cc1ccccc1)C1CCCCC1 2179641 CWMOQDAZNRQVHP-UHFFFAOYSA-N 457.618 6.507 0 40 JKAB CCCCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 2196986 QBQNWFGLNFHCPI-UHFFFAOYSA-N 482.993 6.007 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2ccc(C)cc2)cc1OC 2209419 JPQZHPATPHIHOH-UIOOFZCWSA-N 498.608 5.507 0 40 JKAB Cc1ccc(-c2cn3c(C(=O)Nc4cccc(C)c4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1 2227428 LYUKHROZBSDWMM-UHFFFAOYSA-N 494.038 7.934 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4ccccc4F)n(-c4ccccc4)c(=O)c23)CO1 2233152 QQYJCHRELHOORW-UHFFFAOYSA-N 452.576 5.730 0 40 JKAB CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccccc3)sc2c1 2329786 AWFMWWFDBIAIFY-JOCHJYFZSA-N 482.517 5.329 0 40 JKAB CC(C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2336004 XCEDRQGWDGBTPD-UHFFFAOYSA-N 487.412 6.604 0 40 JKAB O=C(C[C@H](O[C@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccc(Cl)s1 2361706 OWORDCYKTSWVMB-XPUUQOCRSA-N 455.401 5.418 0 40 JKAB COc1ccc(-c2cn3c(C(=O)Nc4ccc(C)cc4)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1 2437627 JFCJNIZMFSESEE-UHFFFAOYSA-N 493.582 7.120 0 40 JKAB CCOc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CCc2ccc(OC)c(OC)c2)cc1 2449666 SVBXRTNMOZGHQZ-OHYPFYFLSA-N 495.044 6.761 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccc(Cl)c2)N2N=CNC2=N3)c(OC)c1 2449875 HYXWPFBCQCJKOW-JWQCQUIFSA-N 472.932 5.161 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1 2453353 WXTWMHQEAQBLNE-UHFFFAOYSA-N 468.453 7.831 0 40 JKAB O=C(NC1CCCCC1)c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1 2634793 KXWSOHSQHHCARZ-UHFFFAOYSA-N 464.587 5.129 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NC(=S)N(C)C3CCCCC3)cc12 2659628 SUIMDXJQJBPSTH-UHFFFAOYSA-N 480.581 5.693 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)N(c2ccccc2)C(C)C)cc1 2684242 DOOKSXOOIGYPKY-UHFFFAOYSA-N 472.614 5.688 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2Cc1ccccc1Cl 2692011 CTRMYFSCRAMIBE-UHFFFAOYSA-N 471.937 5.074 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)nc3c2Cc2cc(C)ccc2O3)c1 2716020 TVLFQMMIIUYSJY-UHFFFAOYSA-N 488.012 6.841 0 40 JKAB CCc1c(-c2ccc(OC)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(OC)cc1 2733283 OHFUNQGALFCDDK-UHFFFAOYSA-N 453.369 7.093 0 40 JKAB COc1cc(Nc2nc(SCc3ccc(C(C)(C)C)cc3)nc3ccccc23)cc(OC)c1 2949058 GGQHLKWJVBKPIU-UHFFFAOYSA-N 459.615 6.980 0 40 JKAB O=C(NCCCOC(=O)c1cccc(Cl)c1Cl)C(=O)c1c(-c2ccccc2)cc2ccccn12 3231225 CKBSCORJPADYHV-UHFFFAOYSA-N 495.362 5.459 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)O[C@H](C(=O)c1ccccc1)c1ccccc1 3268912 KJMAELYJBGSEGD-PMERELPUSA-N 491.974 7.645 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 3291237 YZDHGWXNAQBEAM-UHFFFAOYSA-N 475.788 6.265 0 40 JKAB O=C(Oc1cc(-c2ccc(Br)cc2)c2oc(=O)sc2c1)c1ccc(Cl)cc1 3291552 ZFUVKVSJDOXKSG-UHFFFAOYSA-N 461.720 6.157 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3F)n2C2CCCCC2)c1 3308565 VOOGHDURSCFUMZ-KRWDZBQOSA-N 466.582 5.911 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)c2ccccc2)c1C 3352232 HYPJNQZRCCTMQG-QGZVFWFLSA-N 459.571 5.128 0 40 JKAB COC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(F)c(F)cc1Cl 3356320 RTVTYJZOCKXBTK-UHFFFAOYSA-N 483.490 5.182 0 40 JKAB Cc1ccc(-c2nnc(SCc3cc(=O)n4ccsc4n3)n2-c2ccccc2C(C)C)cc1 3427994 CYGQQDIHPMUZRE-UHFFFAOYSA-N 473.627 5.728 0 40 JKAB CCCn1c(SCC(=O)N(CCc2ccccc2)CCc2ccccc2)nc2ccccc2c1=O 3435851 ZTJWYTKHVQQOHR-UHFFFAOYSA-N 485.653 5.213 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1 3437046 FRBSDQXNTXXPKO-UHFFFAOYSA-N 464.974 5.933 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)OCc1cc(=O)n2c(n1)sc1ccccc12 3442500 KEUKRZOYUVNHNV-UHFFFAOYSA-N 463.342 5.118 0 40 JKAB c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3 3641317 IYNUCVAQGDCTFO-UHFFFAOYSA-N 478.684 7.625 0 40 JKAB CC(C)(C)c1cc(-n2c(-c3ccc(Br)o3)nc3ccccc32)cc(C(C)(C)C)c1O 3766920 ZMEXKPXIYNUBIA-UHFFFAOYSA-N 467.407 7.349 0 40 JKAB FC(F)(F)c1ccc(-c2c(-c3nnnn3-c3ccc(Cl)cc3)cnn2-c2ccccn2)cc1 8445485 ZGVUCUQKHMQPBG-UHFFFAOYSA-N 467.842 5.249 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc12 8606305 YPIGSFTXBUNAOE-UHFFFAOYSA-N 463.555 6.003 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccc(Br)cc2)o1)c1cccc2ccccc12 8759012 ICYZKEXKZRCWGJ-UHFFFAOYSA-N 468.376 5.798 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Cl)c(Cl)c1)N(c1nc(C)cs1)C3=O 8827443 GBHVEIWFPHWRCP-GOSISDBHSA-N 457.338 5.923 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc(Cc3cccs3)n2C2CC2)c2ccccc2)cc1 8860928 FSBIEIJCAKILCT-HSZRJFAPSA-N 460.628 6.046 0 40 JKAB C[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C 8877651 WCGUUGGRBIKTOS-JPFSISJGSA-N 456.711 7.090 0 40 JKAB CCc1ccc(-c2csc(NC(=O)CSCC(=O)N3CCCc4ccccc43)n2)cc1 8883752 PORDGPWCPOAIEH-UHFFFAOYSA-N 451.617 5.024 0 40 JKAB Nc1c(C(=O)Nc2ccccc2Cl)sc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c12 9012707 VKVQDLUMEADJMW-UHFFFAOYSA-N 479.989 7.319 0 40 JKAB O=C1OC(c2ccccc2F)=N/C1=C\c1ccc(OC(=O)c2ccccc2Br)cc1 9136545 FJAKPBRVYIYECJ-MOSHPQCFSA-N 466.262 5.152 0 40 JKAB C[C@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12 9245758 BFSCGXZUYUSWCS-MSOLQXFVSA-N 477.609 5.798 0 40 JKAB Cc1cc(C)n(-c2nc(SCCc3ccccc3)c3c4c(sc3n2)COC(C)(C)C4)n1 9292141 NIZGQOJNFNAAES-UHFFFAOYSA-N 450.633 5.680 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2CC)cc1 9304873 SDQZWPSAERYCGR-OAHLLOKOSA-N 489.439 5.494 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2Cc2ccco2)cc1 9307748 KYGQNQJZLOISJK-UHFFFAOYSA-N 496.592 6.418 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)n2)c(C)c1 9367434 UYVFLIYWRTUHAP-ROUUACIJSA-N 483.659 5.346 0 40 JKAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3ccc4ccccc4c3)scc12 9381431 KVIYTNUICJUMOY-UHFFFAOYSA-N 483.549 5.338 0 40 JKAB Brc1cc(Br)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccncc1)O2 9462070 MRQQHZBKFCLAGA-PZJWPPBQSA-N 485.179 5.849 0 40 JKAB Cc1cc(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(Br)c(C)c3)c2c1 9499205 JVROLUGTNKNKKX-UHFFFAOYSA-N 479.805 7.495 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C)cc3Br)s2)cc1 9507507 HHRFOBJUIIHBGB-UHFFFAOYSA-N 465.398 5.092 0 40 JKAB Cc1nn(C)c(C)c1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1 9512656 UCOOWDPPYUAFEJ-UHFFFAOYSA-N 466.655 5.439 0 40 JKAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1ccccc1)c1nc2c(F)cccc2s1 9524796 JONVEEFJCJTZDC-UHFFFAOYSA-N 495.601 5.067 0 40 JKAB COc1cc(CCC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc(OC)c1OC 9634511 FUQYFMKPXAJSKO-UHFFFAOYSA-N 479.554 5.018 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C(F)(F)F)cc2)c1 9666534 QSDWIPZCKPKGOA-UHFFFAOYSA-N 478.492 5.182 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)Nc2ccc(Cl)cc2)c(C)c1 9745824 NBXLUVZVXGLZEM-OAQYLSRUSA-N 464.031 5.020 0 40 JKAB O=C(c1cccs1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1nc2ccccc2[nH]1 9849228 WNXGCKMFABEKHF-SFHVURJKSA-N 451.349 5.378 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nnc(-c4ccco4)n3C3CCCCC3)[nH]c(=O)c2c1C 9865246 PMRXFMVSMOELDP-AWEZNQCLSA-N 455.609 5.811 0 40 JKAB Cc1cccc(Oc2ccc3c(c2)cc(-c2nnc(C45CC6CC(CC(C6)C4)C5)s2)n3C)c1 9907311 PCMYKTLLTXZCQE-UHFFFAOYSA-N 455.627 7.265 0 40 JKAB O=C(c1cccs1)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)C[C@@H]1c1cccs1 9969657 NVPDRGPXWUMCIH-OAQYLSRUSA-N 493.635 5.602 0 40 JKAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(SC)c2)c2sccc23)cc1 9970951 LHUKYYVEUWIMOJ-UHFFFAOYSA-N 481.628 5.200 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2C3=C(CCCC3)C(=O)N2[C@H](C)c2ccccc2)c1 10058896 LTAUVZGPOPUSSF-KEEVHDRGSA-N 462.593 7.359 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1 10314724 IHGYZHQBMKUFKM-UHFFFAOYSA-N 488.634 6.340 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1 10327141 JCKJQKSJHFICJT-HXUWFJFHSA-N 462.615 5.730 0 40 JKAB O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@@H]1[C@@H](S2)[C@H]2CC[C@@H]1C2)Nc1ccccc1 11612360 BGPYFUTVJQCLFC-PEYIGDRISA-N 483.058 5.854 0 40 JKAB CC(C)Oc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 12321051 VARALEBLHKQXKZ-NOZRDPDXSA-N 487.814 7.676 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1S(=O)(=O)N1CCCCC1 12374385 FVIFNELJPGIKOM-UHFFFAOYSA-N 491.638 5.699 0 40 JKAB C[C@@H]1S[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N(c2cccc(Cl)c2)C1=O 12417003 YXSJVLLHYDHXHF-OWJWWREXSA-N 469.393 5.862 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)Nc3c(C)cc(C)cc3C)[C@@H]2c2cccs2)cc1 12551175 YJKBWYWHLQZDMC-HFZDXXHNSA-N 476.598 5.258 0 40 JKAB Cc1cc(CSc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)no1 12568069 OLWZSXYMCZDDLU-HDICACEKSA-N 499.658 5.194 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12)Nc1ccccc1Br 12716343 WWEAZPLQFZRRCA-UHFFFAOYSA-N 486.341 6.068 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N(Cc3ccco3)C3CCN(C)CC3)cc12 12759839 QAMDQVBKLSBJSW-UHFFFAOYSA-N 483.037 5.438 0 40 JKAB NC(=O)c1cc(-c2csc(NC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)n2)c[nH]1 12777813 LSMZRSPPGJNZAV-UHFFFAOYSA-N 479.974 5.420 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2cncc(Br)c2)c2nc3ccccc3s2)cc1 12799059 GVWSPVGHVSZWAL-UHFFFAOYSA-N 452.333 5.635 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)cc1 12922317 NMQUYFOWZRORLA-UHFFFAOYSA-N 476.989 5.580 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C(C)C)cc2)c1OC 13026048 MLLFRGORTXECDJ-SANMLTNESA-N 490.600 5.867 0 40 JKAB CCCc1ccc(-c2csc(NC(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)n2)cc1 13114307 ZFYGZPFFVSCPBZ-UHFFFAOYSA-N 450.995 6.471 0 40 JKAB Cc1noc(C)c1CCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 13149350 SEIVAKFEEMMBHP-UHFFFAOYSA-N 451.320 5.669 0 40 JKAB CCOCCCN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1OCC 13497226 NDGMAPRLLYRVES-XMMPIXPASA-N 472.651 5.206 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(C(C)=O)c2)c1 13497956 HKJBLPWDWGJKBK-MHZLTWQESA-N 490.625 5.335 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498635 KTTJIBFMVZNPEM-VWLOTQADSA-N 478.641 5.170 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499480 IYNCSRJYKCUWFS-SANMLTNESA-N 476.669 5.923 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13500083 GMUYPWNZLNAASI-HHHXNRCGSA-N 498.675 5.856 0 40 JKAB Cc1cccc(-n2c(/C=C3\C(=O)N(Cc4ccccc4)c4ccccc43)nc3ccccc3c2=O)c1 13511379 NKHCSEIYHSQGTP-XHPQRKPJSA-N 469.544 5.782 0 40 JKAB CCN(c1ccc2sc(C(=O)NC(C)(C)C)cc2c1)S(=O)(=O)c1ccc(Br)cc1 13584583 QQGWXEURUJNZCM-UHFFFAOYSA-N 495.464 5.407 0 40 JKAB CC(C)c1ccc(CCC(=O)N2CCN(c3nc(-c4ccco4)cc(C(F)F)n3)CC2)cc1 13644777 SPIIABXSJZINSN-UHFFFAOYSA-N 454.521 5.079 0 40 JKAB CC(C)(C)c1ccc(-c2csc(NC(=O)c3cc4ccc(O)cc4o/c3=N\c3ccccc3)n2)cc1 13894994 IDDHVSCDAIIWNT-IKPAITLHSA-N 495.604 7.044 0 40 JKAB CCc1ccccc1NC(=O)CNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 14075698 TULUQTIWGLBTNX-UHFFFAOYSA-N 472.976 5.053 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1 14270596 OHDMXQXJRIZSJQ-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Br)cc3F)o2)cc1Cl 14271059 PJEDTQOQDZQGLB-UHFFFAOYSA-N 467.747 5.937 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)ccc3O)nc2c1 14275167 JVSLZZPRPADICV-UHFFFAOYSA-N 486.380 6.196 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)ccc1Cl)c1cc(Cl)ccc1Cl 14398950 BRJNBPQONZUQAC-UHFFFAOYSA-N 470.205 5.485 0 40 JKAB Cc1ccc(C(=O)[C@@]2(C)[C@@H]3c4ccccc4OC(=O)[C@@]32C(=O)Oc2ccc(Br)cc2)cc1 14944495 GKTYJXHLNRCVOJ-BYXVTNLJSA-N 491.337 5.255 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cc3c(C)nn(CC(C)C)c3s2)c1 15422706 COXYMSTVGBARFQ-UHFFFAOYSA-N 498.630 5.124 0 40 JKAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 15980831 LIVOYGXWFQICNW-UHFFFAOYSA-N 497.570 5.317 0 40 JKAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 16269024 KPEDGAQBSSKIFI-UHFFFAOYSA-N 498.648 5.728 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(N2CCCCC2)cc1 16322266 LALYUYRPTUFKNF-CQSZACIVSA-N 452.407 5.264 0 40 JKAB Cc1ccc(S[C@H]2CSc3nc(=O)c4c5c(sc4n3[C@H]2c2ccccc2)CCCC5)cc1 16779172 ZVOVFWJSITYQJN-GMAHTHKFSA-N 476.692 6.501 0 40 JKAB CC1=C[C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 18066307 UBGKACZLROUWJJ-VPBXCIAMSA-N 456.586 5.007 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(SC)cc1 19820136 IHZMFACMOARGNC-BJKOFHAPSA-N 471.582 5.074 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 19893704 HAPIXMXCAHGXFO-JTHBVZDNSA-N 469.766 6.353 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2ccccc2)c(C(=O)O)c1OC 20247753 MMZMYIAWUNJZCA-FQEVSTJZSA-N 481.346 5.520 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](CC)Oc3cccc(Cl)c3)cc2)cc1 20328207 LHKYPPLBMMIRKE-HSZRJFAPSA-N 488.993 5.336 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc1 20411341 DJFJFUDIXJKJCW-UHFFFAOYSA-N 457.599 6.868 0 40 JKAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12 20417531 RTILQRRPLFRBKB-UHFFFAOYSA-N 478.573 6.978 0 40 JKAB Cc1cccnc1N(C(=O)c1cc(Cl)ccc1Cl)C(=O)c1cc(Cl)ccc1Cl 20419213 TTYXKQMQAVBUOE-UHFFFAOYSA-N 454.140 6.491 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c2ccccc2)cc1 20453927 XSJVEPYNRXRUJL-SMCANUKXSA-N 492.644 6.289 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 20456736 DYAFENPAABOORE-QFIPXVFZSA-N 475.035 5.959 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1cccs1)N1C=Cc3ccccc3[C@@H]21 20477937 VWVZIQITDHHUGW-BJESRGMDSA-N 474.969 5.108 0 40 JKAB CCOc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 22074177 PYAQKKVAWAEOFE-KRWDZBQOSA-N 458.371 6.417 0 40 JKAB CCOc1cc(CNn2cn[nH]c2=S)cc(Br)c1OCc1ccc(Cl)cc1 22111785 NJQSYNGNAMIKBM-UHFFFAOYSA-N 469.792 5.078 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccc(C(C)C)cc2)cc1 22275724 VFHPDSVNHOWEFJ-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB Cc1ccccc1-c1ccc(N2CCC(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)nn1 22494106 NPGMYYGATBTVJR-UHFFFAOYSA-N 490.651 6.007 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1C 22539541 HYSNCGRRMPSIFO-NBGIEHNGSA-N 485.049 5.032 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1 22755638 RYSDMQBETCPGSA-UHFFFAOYSA-N 495.879 5.923 0 40 JKAB CCC/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccccc1 25329704 HOFTUCMCNHNJTD-LYBHJNIJSA-N 472.954 5.665 0 40 JKAB CCN(CC)C(=O)/C(NC(=O)c1ccccc1)=C(/Sc1nc2ccccc2s1)c1ccccc1 27529785 DNVWHFKFHNKYOD-VHXPQNKSSA-N 487.650 6.056 0 40 JKAB CCCCOc1ccc(C(=O)N2CC(=O)Nc3cc(Cl)ccc3[C@@H]2c2ccc(F)cc2)cc1 28048015 DSCHLIUKDPQKHT-VWLOTQADSA-N 466.940 5.842 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(CC)c3ccccc3)CC2=O)cc1 28048248 YQCDGYYQZYOVSI-QFIPXVFZSA-N 466.585 5.172 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccc(Br)cc1 28208732 QYIWXRRDOBDZRU-UHFFFAOYSA-N 499.430 5.162 0 40 JKAB O=C(COc1ccc(Br)cc1)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 32127947 ORULENBIFXUJFX-UHFFFAOYSA-N 473.326 6.428 0 40 JKAB CCc1ccc(OCC(=O)Nc2cccc(-c3nc4cc(CC)ccc4o3)c2)c(-n2cnnc2)c1 32646951 WTCJABYYVCHWJR-UHFFFAOYSA-N 467.529 5.218 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114516 HAEJZPJJWOIYAY-UHFFFAOYSA-N 478.593 5.318 0 40 JKAB COc1cccc(OCCOc2ccc(Cl)cc2/C=C2/N=C(c3cccs3)OC2=O)c1 41082743 GAYBMNXVQFOHRT-CPNJWEJPSA-N 455.919 5.212 0 40 JKAB O=C(Cc1csc(Cc2cccc(Cl)c2)n1)Nc1ccc2oc(C(F)(F)F)nc2c1 48355057 NEVNNVKJSJHEIO-UHFFFAOYSA-N 451.857 5.729 0 40 JKAB COC(=O)CN1[C@H](c2ccc(OC)c(OC)c2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 49593459 RKSRWFGMBSJBGD-JWQCQUIFSA-N 497.389 5.155 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 57640573 VZXWPWTYEFPAFA-VWLOTQADSA-N 490.627 5.515 0 40 JKAB CC(C)N(Cc1ccc(-c2ccccc2F)s1)C(=O)Nc1ccccc1CN1CCOCC1 58313225 HXHJQYKBUXUFDY-UHFFFAOYSA-N 467.610 5.829 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)nn12 59294186 WEPBDYULARLQFX-UHFFFAOYSA-N 479.521 5.187 0 40 JKAB CCOc1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(CC)cc2)cc1 64558222 DKPKSBUNICWMAT-DEOSSOPVSA-N 477.582 5.288 0 40 JKAB CCOc1ccc(-c2noc(-c3cn(-c4ccc(Cl)cc4)c(=O)c4ccccc34)n2)cc1OC 67245409 VYGJODMNKWMXOX-UHFFFAOYSA-N 473.916 5.768 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Cl)ccc2o/c1=N\c1cccc(C(F)(F)F)c1 67292994 CRFNBHAXAALEGB-DRDSEJSMSA-N 450.844 5.246 0 40 JKAB C[C@H](NC(=O)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1)c1ccccc1 71326396 JVRGAWDHGMZTST-SFHVURJKSA-N 487.991 5.546 0 40 JKAB O=c1c2sccc2nc(SCc2cccc(Cl)c2)n1-c1ccc(Br)cc1 71327547 IGXNVLSHNIOJLD-UHFFFAOYSA-N 463.809 6.155 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc2ccccc2c1Br 85342936 NHKDHDKLCYBVOQ-UHFFFAOYSA-N 493.766 5.089 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@@H]2C1=O 95346073 YFEBEVINXQOVED-FKBYEOEOSA-N 497.776 5.462 0 40 JKAB CC1=Nc2c(c(O)nn2[C@@H]2CCOC(C)(C)C2)[C@@H](c2ccccc2OCc2cccc(F)c2)S1 95478072 FGZUJVZLUORXEK-AUSIDOKSSA-N 481.593 6.323 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3ccccc3Cl)C2)c(OC)c1 95945204 VXRFURJABXKUKS-JOCHJYFZSA-N 455.341 6.002 0 40 JKAB CC(C)(C)c1cc(C(C)(C)C)c([C@H](O)c2ccccc2)c(C(C)(C)C)c1[C@@H](O)c1ccccc1 96171614 CORQHSBOJQIKFG-ISILISOKSA-N 458.686 7.743 0 40 JKAB COc1cc(OC)cc(C(=O)N2C(=S)N(c3ccccc3)[C@@]3(C)C[C@H]2c2ccccc2O3)c1 100033617 IVLDSNXZXGHMEI-BKMJKUGQSA-N 460.555 5.191 0 40 JKAB O=C(NC1CCC(CC2CCC(NC(=O)[C@@H]3C[C@@H]4CC[C@@H]3C4)CC2)CC1)[C@H]1C[C@H]2CC[C@@H]1C2 102118475 GRLOPYRBEPJKGO-RYSNHPSWSA-N 454.699 5.599 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C/Nc3cccc(C(F)(F)F)c3)c3ccccc3C2=O)cc1 103004992 PULWWECSZNXPBS-PXLXIMEGSA-N 480.442 5.522 0 40 JKAB CC(C)(C)c1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc(C(C)(C)C)c1O 106699093 WEWWUOGNHDIRNN-JAIQZWGSSA-N 492.468 7.531 0 40 JKAB C[C@@H](NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1)c1ccc2c(c1)CCCC2 222975709 ZNIKNKKDZRSJCF-GOSISDBHSA-N 455.440 5.417 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 223032833 NKEBIDCRNVQPJY-HZPDHXFCSA-N 485.452 5.698 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 223404719 MJSSWRWNNHPKEV-AREMUKBSSA-N 495.088 5.658 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 223431511 OOGMUIDDQKWBHQ-DQEYMECFSA-N 458.562 5.193 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223523800 CAETUFIKNYZYLG-FQEVSTJZSA-N 469.840 5.911 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2cccc(C)c2C)cc1 223772072 HEKFBIJNWZATET-UHFFFAOYSA-N 484.621 5.698 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223814711 XCMRAGPPBTVRKC-VWLOTQADSA-N 454.630 5.780 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 223880985 NLXJCPVLFAYOBJ-CYBMUJFWSA-N 491.843 5.573 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 223957804 IEKAIAIUJWLQRG-UHFFFAOYSA-N 487.021 5.211 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 224010538 MUYNHBJZJVRYDJ-INIZCTEOSA-N 497.463 5.842 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)ccc1Br 224040726 CHGHPMFJYRFCMN-MRXNPFEDSA-N 495.845 5.122 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1C 224087390 HQYQWYAXDAZWNZ-JOCHJYFZSA-N 464.631 5.377 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccc(OC)c(COc3ccc(-c4ccccc4)cc3)c2)CC1 224220719 MENXOYWGLKCWFO-UHFFFAOYSA-N 473.569 5.357 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224251642 UHWHZUIWWZOSGK-LJAQVGFWSA-N 484.684 6.045 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1C 224259210 KPLFQDYWVFXPFB-SXOMAYOGSA-N 467.642 5.737 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224346716 ZTEPATKBRIDBOZ-FQLXRVMXSA-N 474.633 6.765 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)cc1 224505273 GWWBPWYPGIMYJX-XZOQPEGZSA-N 493.405 5.951 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 224627730 YXEAVIRNYYMZQY-DEOSSOPVSA-N 475.098 6.100 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccccc2SC)S(C)(=O)=O)cc1 224881092 VECRYUKHOOXZKZ-IBGZPJMESA-N 462.681 5.321 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCCCC2)cc1)c1cc(Cl)ccc1Cl 224958999 BZSCBUZGXYQMFM-UHFFFAOYSA-N 484.449 5.169 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1C 225148597 PAIQIKUBVRIVQG-LEWJYISDSA-N 457.024 5.631 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 225156881 ZHBIUBOVVCFCIZ-XMMPIXPASA-N 457.014 5.284 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225236546 OZPZAQDZXJAKOO-FGZHOGPDSA-N 460.593 5.680 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C)cc1 225305585 QREPMONHZVXALD-GDLZYMKVSA-N 470.657 5.792 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225377444 STOXDXDQGGCQQZ-IAGOWNOFSA-N 497.488 5.567 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225379419 KGODIZQYLOKVSA-RUZDIDTESA-N 452.639 5.259 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 225738417 ZVBTXTLKGMHUDX-FDDCHVKYSA-N 463.449 5.957 0 40 JKAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(N2CCCCCC2)cc(N2CCCC2)n1 225917465 JCPWJYGSADZQPZ-UHFFFAOYSA-N 476.650 5.204 0 40 JKAB COc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)CCC3CCCCC3)c1)O[C@@H]1CCCC[C@@H]21 245226231 LLFCQXHGDPMUTB-ZLRJYYBNSA-N 477.645 7.149 0 40 JKAB Cc1nc(-c2ccccc2F)sc1C(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257238156 HJUUPORUUYRZCY-LJQANCHMSA-N 461.562 5.856 0 40 JKAB O=C(c1ccnc(Cc2ccccc2F)c1)N1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257326211 WWGZQBPACWGALA-VWLOTQADSA-N 459.496 5.507 0 40 JKAB COc1ccc(-c2cc(C(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)c3ccccc3n2)cc1 257334415 YFTVWUYDBFRGLQ-UHFFFAOYSA-N 474.944 5.333 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc2C)c1 408546428 SMPIGPKMALXOMA-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB O=C1CS[C@@H](c2cc(Br)ccc2OCc2ccccc2F)N1c1ccc(Cl)cc1 408556986 LJOJMRMTLYCDOG-QFIPXVFZSA-N 492.797 6.599 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1NC(=O)c1ccc(C)cc1 408558889 UIMIZMGGTHIZKJ-UHFFFAOYSA-N 499.803 6.017 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(I)c1OC 408603160 BATFFUJLPQVFOX-UHFFFAOYSA-N 452.119 5.617 0 40 JKAB O=C(Nc1cccc(I)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 408622574 RHKZAHGAIXSWGW-UHFFFAOYSA-N 458.082 6.110 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)c1 408686158 SCQMUVDMCNPXGI-QYVRTBTHSA-N 498.582 5.952 0 40 JKAB CCN(c1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1)S(=O)(=O)c1ccc(SC)cc1 408701784 FRYDCIMRMHGKEG-UHFFFAOYSA-N 491.034 5.538 0 40 JKAB COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1Br 408808657 MVRVGAKRNNJXEC-MAKSOAMOSA-N 486.455 6.512 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OC(C)C 408932470 CFICYPPAMKSVHR-ODLFYWEKSA-N 474.966 5.119 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cccc2ccccc12 409026002 DFDCZHPMZMZXRR-UHFFFAOYSA-N 488.653 5.712 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409063952 ODGHQCWHOPJVHN-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)c(Br)cc1OCc1ccccc1 409080053 DDNDYFPQXJEULM-BKUYFWCQSA-N 499.405 5.652 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(Cl)cc1 409096816 GRPGRAMFFWBDBL-UHFFFAOYSA-N 469.825 6.292 0 40 JKAB CCc1ccccc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 409122131 ZRBBROPPFNWTLY-UHFFFAOYSA-N 450.793 7.409 0 40 JKAB Cc1cc(Br)c(NC(=O)COC(=O)c2cc(-c3ccc(C=O)o3)ccc2Cl)cc1C 409181160 YDOWBSPBTKEMGF-UHFFFAOYSA-N 490.737 5.587 0 40 JKAB Clc1ccc(NCc2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)cc1Cl 409193920 HWJVLSOPYYRZNN-UHFFFAOYSA-N 477.218 8.645 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc(Br)cc2)C(=O)N1Cc1ccccc1 409239272 PDDQAHUOTIJBHY-KGENOOAVSA-N 463.331 5.121 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)cc1Cl 409318040 SRVDDIQFVAEHOG-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)o1 409343715 HXPWEZUZGAOMDY-UHFFFAOYSA-N 484.322 5.037 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4F)c3)C2=O)c1 409353837 SLFSPUXQWVUMKO-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)Nc1cccc(C)c1C 409408300 BNGRUEDCUISWDZ-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB CC1(C)Oc2ccc(-c3ccccc3)cc2[C@H]2O[C@@H](CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC[C@@H]21 585263151 ADJBRPJQPCHNOB-YQASLYCHSA-N 499.607 5.563 0 40 JKAB COc1ccccc1C(=O)N1CCC2(CCCCCCOc3ccc(Cl)cc3C(=O)NC2)CC1 643558026 HLRAIGDOLOHGCM-UHFFFAOYSA-N 485.024 5.344 0 40 JKAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)c3ccccc3Cl)CC2)C1=O 643565422 YYYNSRZPMYWOHM-UHFFFAOYSA-N 469.025 5.216 0 40 JKAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)C1(c2cccc(F)c2)CCCC1 643567140 SXQSBPRUPOGARU-RUZDIDTESA-N 480.624 5.436 0 40 JKAB Cc1nccn1CCC(=O)N1CCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1 643568398 RHYDHNGTUMMFPE-UHFFFAOYSA-N 496.995 5.057 0 40 JKAB CC(=O)N1CCCCCCCCN(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)Cc2ccccc21 643588729 JGRGVMUSWQQEJO-UHFFFAOYSA-N 493.667 5.569 0 40 JKAB O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CC[C](Oc2cccc(Cl)c2F)CC1 1560411623 UCBRMNBUGPAEPK-UHFFFAOYSA-N 460.938 5.873 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC(C)(C)C)Cc3ccccc31)N2CCC(C)C 2037942870 KKXZQXIOKHILCL-RPBOFIJWSA-N 469.714 5.867 0 40 JKAB CC(=O)[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O 2332242328 DKDIARNUOPAFKR-IXFCXDDSSA-N 472.666 6.507 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccccc2)cc1 648063 LQHQVGJQMCXBCO-UHFFFAOYSA-N 457.603 5.535 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3n2)cc1Cl 677412 RNMKQRWBUKGGTH-UHFFFAOYSA-N 461.736 5.707 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)n2)cc1 691761 ROGWPILWFWQMQJ-UHFFFAOYSA-N 486.597 5.516 0 40 JKAB Cc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1C 878929 YBYQJQXOUSWSQG-NRFANRHFSA-N 456.011 5.176 0 40 JKAB Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N[C@H]2CCCC[C@H]2C)cc1 925268 YPHLIHWWLZXBQP-GCJKJVERSA-N 467.614 5.114 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)NC4CCCCC4)ccc3c2=O)cc1 956108 LMWDHIUDDVFDMX-UHFFFAOYSA-N 491.462 5.440 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccccc2)cc1OC 976605 JNRHMCLLEIHGFM-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB CCc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2cccc(OC)c2)C(=O)c2cnccn2)cc1 1333062 VUEQDQJNKZOGNE-MHZLTWQESA-N 498.558 5.209 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1C 1371081 IKSJOHYIBXPNRY-UHFFFAOYSA-N 473.504 5.247 0 40 JKAB Oc1c(Cc2cc(Br)c3cccnc3c2O)cc(Br)c2cccnc12 1717596 LNRJVTMGRULMQK-UHFFFAOYSA-N 460.125 5.310 0 40 JKAB O=C(CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3)c1ccccc1 1762251 BWDBHGNUZFPCKN-UHFFFAOYSA-N 453.592 6.370 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C4CCCCC4)cc3)nc3ccccc23)cc1 1861223 SSVCFGGOEQZBFK-UHFFFAOYSA-N 463.577 7.298 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc([C@H](C)CC)ccc4o3)ccc2Cl)cc1 1861343 LXWLDYQAVRDQLN-MRXNPFEDSA-N 492.044 7.351 0 40 JKAB CCOc1cc([C@H]2NN=C(c3ccccc3)S2)ccc1OCc1ccc(Br)cc1 2052491 KFLLCRKOXGMGGC-QHCPKHFHSA-N 469.404 6.124 0 40 JKAB Cc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc23)cc1C 2084494 UWERUODLZLTUMO-UHFFFAOYSA-N 489.295 6.047 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 2088131 CASPTIXRFJEWKU-WCQYABFASA-N 494.848 6.529 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CC[C@H](C)C2 2088659 QVRPMSBEJHSRPF-JTQLQIEISA-N 468.427 6.823 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)Nc4ccc(OC(F)(F)F)cc4)c(C)c3cc2c1C 2092511 YYCZWJNCUBKPFH-UHFFFAOYSA-N 459.420 5.934 0 40 JKAB biogenic Cc1ccccc1Oc1cc(NC(=O)c2ccccc2F)cc(NC(=O)c2ccccc2F)c1 2096034 FMEWRXKLBNCPNV-UHFFFAOYSA-N 458.464 6.570 0 40 JKAB Fc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 2255199 LKEULIYCPWQMLE-DHIUTWEWSA-N 465.315 5.937 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 2263748 LQKOADUGXJBAOC-LJQANCHMSA-N 491.060 7.140 0 40 JKAB O=P(Oc1ccccc1)(Oc1ccccc1)[C@@H](Nc1ccc(Br)cc1)c1ccccc1 2267611 HLVSWBGFLVXSLX-RUZDIDTESA-N 494.325 7.911 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)COC(C)(C)C4)cc1 2271606 IGVHHUDBGQZRES-UHFFFAOYSA-N 468.648 5.393 0 40 JKAB COc1ccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)COC(C)(C)C4)cc1 2280100 LHAPXLOXGVCOKI-UHFFFAOYSA-N 484.647 5.093 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCCC2 2316561 AXCBFWWPTKUPSE-UHFFFAOYSA-N 471.431 5.627 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(C)cc2)c1 2346869 CZKRFAOOTMCJDO-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 2399521 YLEYESQSMUSGFE-QGZVFWFLSA-N 478.021 6.227 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccccc2F)sc1C 2405962 UMZAHMCUSFDDJL-SFHVURJKSA-N 485.334 5.518 0 40 JKAB CSc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 2423604 WPMZYNYCVPMBBG-JOCHJYFZSA-N 491.638 5.932 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3CC)nnc2-c2ccccc2)cc1 2448268 LZHOZIJSAVYZCN-UHFFFAOYSA-N 472.614 5.935 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(OC(C)C)cc4)c3)nc2c1 2590261 PGIAQEYCNBGQBO-QGZVFWFLSA-N 462.977 7.701 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1CC(C)C 2634880 MQMDYCCHBFJYAJ-UHFFFAOYSA-N 485.656 5.582 0 40 JKAB Cc1cccc(C)c1NC(=O)COc1cccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)c1 2648323 MWDODKCKUVDAIL-LJAQVGFWSA-N 477.564 6.092 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3cccc(F)c3)nc3c(oc4ccccc43)c2=O)cc1 2692597 APRQHSAIVIPTEZ-UHFFFAOYSA-N 473.529 5.369 0 40 JKAB Fc1ccc2c(c1)C1=C([C@H](c3ccc(Cl)cc3Cl)O2)[C@@H](c2ccccc2)N2NC=NC2=N1 3073009 RJRSVCMVAQMCKK-PKTZIBPZSA-N 465.315 5.937 0 40 JKAB Cc1ccc(N(C(=O)c2ccc(Cl)cc2Cl)C(=O)c2ccc(Cl)cc2Cl)cc1 3092873 GXFKGONCBQTDSW-UHFFFAOYSA-N 453.152 7.096 0 40 JKAB Cc1ccc(Cl)c(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c1Cl 3217733 PSOSSJFVKSOIQJ-UHFFFAOYSA-N 455.297 5.906 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(C)n1C[C@@H]1CCCO1 3314612 YYITYLKSEJFTFF-NRFANRHFSA-N 491.588 5.097 0 40 JKAB COc1ccccc1NC(=O)c1c(Nc2ccccc2F)sc(C(=O)c2ccc(Cl)cc2)c1N 3373357 YSIXFBLLWBWHNL-UHFFFAOYSA-N 495.963 6.358 0 40 JKAB O=C(COc1ccccc1Cc1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3453224 OFMJPFCCGKTHLT-UHFFFAOYSA-N 453.382 6.333 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1 6409666 CXROKRVUIYIEME-UHFFFAOYSA-N 492.616 5.664 0 40 JKAB Cc1ccc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1C 6410206 FJZQSECHEWSEQM-UHFFFAOYSA-N 481.017 5.232 0 40 JKAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)/C(=C\c3ccccc3)CCC2)cc1 8442488 WORNVIABNYABSF-LNYXGGJISA-N 490.628 5.491 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N[C@H](C)c4ccccc4)c(Cl)c3N2)cc1 8444590 SNHDYHLIIMHQCQ-XWIAVFTESA-N 478.902 5.696 0 40 JKAB CCCCSc1nnc2c(n1)O[C@H]([C@H]1CC=C(C)C[C@@H]1C)Nc1ccc(Br)cc1-2 8452859 UHCQCXZPMIPCEM-DKICVRJWSA-N 475.456 6.316 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(C)=O)S(=O)(=O)c3cc(C)ccc3C)cc12 8590044 GXRZYZPLFCDHLW-UHFFFAOYSA-N 491.565 5.635 0 40 JKAB CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 8743197 QIDNGTGUAXOPHK-NVQXNPDNSA-N 499.394 6.652 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C 8832005 WGWCXANATOFQAF-UHFFFAOYSA-N 455.341 6.988 0 40 JKAB CCN1CCN(c2c(Cl)cccc2NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 8832683 MGFZIJQRGFYSJJ-UHFFFAOYSA-N 468.837 6.256 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1Br 8832884 BEBAMRDWQMUXNT-UHFFFAOYSA-N 484.202 6.451 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N[C@H](c1ccc(F)cc1)c1cccs1 8852857 JQQRAQZNUGBQIZ-JOCHJYFZSA-N 482.581 5.618 0 40 JKAB CCOC(=O)c1c(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)sc2c1CCCC2 9063234 CLKPONBALFSHMO-UHFFFAOYSA-N 461.027 5.308 0 40 JKAB COc1ccc(-c2nc(/N=c3\cc(-c4ccc5c(c4)OCO5)oc4ccccc34)sc2C)cc1OC 9128980 TVLNXCWTFMYZDC-ZTKZIYFRSA-N 498.560 6.510 0 40 JKAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1OC 9159449 ULABSGKNSQAIOJ-YWWLGCSWSA-N 493.431 5.317 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(Cl)c2C)cc1 9238053 POHCRIZQFUUEKP-YADHBBJMSA-N 492.004 5.313 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238383 VDRMRNFMRCLZNI-PMACEKPBSA-N 483.931 5.275 0 40 JKAB Cc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@H]3c1cccnc1 9267031 OXVKMPDVMHJDOE-HSZRJFAPSA-N 471.524 5.275 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1Cl 9308363 NGMUSIUZXSQPJJ-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)Cc3cccc4ccccc34)scc12 9381449 DKKMKGVQRDCLIH-UHFFFAOYSA-N 497.576 5.267 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N[C@]23Oc2ccccc2[C@@H]2CC(c4ccccc4)=NN23)ccc1O 9431866 CHNJTUAOPYQSCD-CLSFAVKLSA-N 485.565 5.486 0 40 JKAB Cc1ccc(OCCOc2ccc(Br)cc2)c(/C=C2/N=C(c3ccccc3)OC2=O)c1 9434906 TXCKJZOAEFHSKW-CJLVFECKSA-N 478.342 5.560 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)c(Cl)cc12 9459596 WADHJZBYKRQPJD-UHFFFAOYSA-N 465.974 5.780 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1c(-c2ccccc2Cl)noc1C 9491308 GUTNSQCVZVLDDB-UHFFFAOYSA-N 485.968 5.190 0 40 JKAB O=C(CNc1ccccc1C(=O)NCCc1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F 9492695 IGNLKNDUQFERFP-UHFFFAOYSA-N 475.898 5.382 0 40 JKAB CCc1cc(Br)ccc1NC(=O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cc(C)cc12 9499172 DXTPMCSBALRCBG-UHFFFAOYSA-N 493.832 7.749 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c(C)n1-c1nccs1 9515577 FQYSXGQZVGMXEX-INIZCTEOSA-N 485.660 5.025 0 40 JKAB CC[C@]1(C)N=C(SCC(=O)Nc2ccc(F)c(Cl)c2)C(c2ccc(Br)cc2)=N1 9599356 RLWJXNROZTZGDW-FQEVSTJZSA-N 482.806 5.941 0 40 JKAB Clc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2c[nH]c3ccccc23)cc1 9670205 FBYQNNZOMIDBCU-UHFFFAOYSA-N 484.972 6.411 0 40 JKAB COc1cc2ncc3c(-c4ccc(C)cc4)nn(-c4ccc(C(C)(C)C)cc4)c3c2cc1OC 9675916 QAILXWFTWQOFIL-UHFFFAOYSA-N 451.570 6.864 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2cccs2)n1C1CC1 9713155 OPADGIQTSLLZHU-CYBMUJFWSA-N 455.634 5.263 0 40 JKAB Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccccc2Cl)o1 9724584 UQQOMBFRVCLICV-UHFFFAOYSA-N 485.734 5.034 0 40 JKAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc([C@@H](C)Oc4ccc(F)cc4)o3)c2C)no1 9727278 ANBWSGMMYAPFTR-OAHLLOKOSA-N 456.499 5.028 0 40 JKAB CCc1ccc(Cl)c(CC)c1NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1Cl 9730467 OFOPIJKYSHYGHX-UHFFFAOYSA-N 457.423 5.401 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CCC(C)C 9751319 MTGYAERHKQWULZ-UHFFFAOYSA-N 453.539 5.367 0 40 JKAB CCOc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccccc23)cc1 9969498 FXBGHAWWJSJZNU-UHFFFAOYSA-N 487.585 5.376 0 40 JKAB C[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)c1ccc(C(C)(C)C)cc1 10111987 QPQPLKZITUUXGV-HFJWLAOPSA-N 462.615 5.842 0 40 JKAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(-c2ccccc2Cl)o1 10119944 VXXNKFXWMORPRM-UHFFFAOYSA-N 451.895 5.027 0 40 JKAB C[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10275873 DRHXTDJBWDJIOZ-HUUCEWRRSA-N 471.450 5.323 0 40 JKAB Cc1ccc(C(=O)NCCSCc2ccc(Cl)cc2)cc1NS(=O)(=O)c1ccccc1 10314497 KHOQMQWEPKLXSY-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3C[C@H]2C)cc1 10327047 ZSKHSNDYDVSXGB-JOCHJYFZSA-N 488.653 5.230 0 40 JKAB CC(C)c1ccc(OCc2nnc(S[C@@H](C(=O)Nc3ccccc3)c3ccccc3)n2N)cc1 11074807 FYPUDZFYPRXULL-XMMPIXPASA-N 473.602 5.166 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OCc4ccccc4F)c(OC)c2)CC(=O)O3)cc1 12370973 PNDYGBKSTFCNCK-FQEVSTJZSA-N 474.488 5.253 0 40 JKAB CCOC(=O)c1sc(N2N=C(c3ccc(Cl)cc3Cl)C[C@H]2c2ccccc2)nc1C 12413769 RANRYAAFEGJFCJ-IBGZPJMESA-N 460.386 6.291 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)C2CCCC2)c(OC)c1 12476682 PGQAVHGWDCFNJY-AREMUKBSSA-N 484.662 5.269 0 40 JKAB COc1ccc(F)cc1-c1csc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)n1 12498648 OMHKTQDJDVLYMF-UHFFFAOYSA-N 464.547 5.919 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccc(Oc2ccccc2)c1 12499767 XDHMXSJZFLUHAD-UHFFFAOYSA-N 477.969 7.290 0 40 JKAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 12586326 NBTWHUBPALCQSK-HSZRJFAPSA-N 456.567 5.417 0 40 JKAB CC(C)c1nc(SCC(=O)N2c3ccccc3CCc3ccccc32)c2c3c(sc2n1)CCCC3 12640079 OKZDXJZRUVJFFP-UHFFFAOYSA-N 499.705 7.249 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4oc(C)nc4c3)c2)c1 12790496 IKOXFXIAQBCGOO-UHFFFAOYSA-N 455.923 5.151 0 40 JKAB COc1cc(CNC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)ccc1OC(F)F 12806445 DJFNRSVRAGGRET-UHFFFAOYSA-N 487.553 5.377 0 40 JKAB O[C@H](COCc1ccc(Cl)cc1)CSc1nnc(-c2cccs2)n1Cc1ccccc1 12807505 SPPXYKZWNQWLRR-HXUWFJFHSA-N 472.035 5.378 0 40 JKAB Cc1ccc(NC(=O)C2CCN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)CC2)cc1 13097270 VDKHNCGOPMBZJE-UHFFFAOYSA-N 471.932 5.032 0 40 JKAB Cc1ccc(-c2csc3ncn(CC(=O)c4cc(C)n(CC(F)(F)F)c4C)c(=O)c23)s1 13113311 WLOAEKCCIXRTBP-UHFFFAOYSA-N 465.522 5.358 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccc(F)cc1 13304586 XTGNFOGZPHLJRN-FPKNGDLCSA-N 482.617 7.965 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13497619 KKJNDJNQASRMEL-VWLOTQADSA-N 466.603 5.424 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 13647571 BLSCZEILCDUHAO-INIZCTEOSA-N 475.397 5.167 0 40 JKAB COc1ccc(Cn2nc(-c3ccc(C)c(C)c3)c(Br)c2-c2ccc(C)c(C)c2)cc1 13960759 BCTPJHLYAFOBHY-UHFFFAOYSA-N 475.430 7.270 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 14135498 BKUPTYCFGNDEJA-UHFFFAOYSA-N 471.022 5.512 0 40 JKAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)c1ccc(Br)cc1F 14188369 JHZWCFQHERFABV-OAHLLOKOSA-N 455.327 5.674 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc5ccccc5c4)ccc3O)nc2c1 14270290 BPAQLAKREGMJOC-UHFFFAOYSA-N 467.550 6.097 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)c(F)c1F 14274872 DTNDLLLMCPYVHG-UHFFFAOYSA-N 491.491 5.655 0 40 JKAB Cc1noc2nc(-c3cccs3)cc(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c12 14712601 LOVAPYQGVVPZBA-UHFFFAOYSA-N 495.866 5.727 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15587650 QBBCJYWMEWCBGZ-UHFFFAOYSA-N 463.386 5.186 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3ccccc3C(=O)NC3CC3)cc12 16015144 WHQPXHNTMUHYDM-UHFFFAOYSA-N 464.978 5.252 0 40 JKAB CCc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 16161760 IZLNKUASCDVKHZ-UHFFFAOYSA-N 472.994 5.053 0 40 JKAB CN(C)c1ccc([C@@H]2[C@H](c3ccccc3)N[C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 16186452 IUYBJZJUPWWGKT-PLJDCMBSSA-N 492.666 7.889 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1 16322394 DQEIOMCTGACAPO-MRXNPFEDSA-N 478.420 5.094 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)c3)nc2c1 16610868 PARGAUUHGDSYKX-KRWDZBQOSA-N 470.956 8.174 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc5ccccc45)c3)nc2c1 16611238 DEBJHTFIQHKPCF-SFHVURJKSA-N 479.605 7.288 0 40 JKAB Cc1cccc(-n2c(-c3ccc(Cl)cc3Cl)nn(CC(=O)Nc3c(C)cccc3C)c2=S)c1 16769613 KRMUSSPRPRWJBH-UHFFFAOYSA-N 497.451 6.941 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2c[nH]c3ccccc23)c1 16960660 ARVAFDDBYUBAAM-UHFFFAOYSA-N 485.569 5.164 0 40 JKAB CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)c1 16992368 MBPAQPURGLSJCB-UHFFFAOYSA-N 481.628 5.326 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(Br)c1)c1cccc(Cl)c1 17206059 DQPPDFYZROJOTB-UHFFFAOYSA-N 489.782 5.590 0 40 JKAB Cc1ccc(S(=O)(=O)/N=c2/scc(-c3c(C)oc4ccccc34)n2-c2ccccc2)cc1 17991833 OANPURKHIBIUOC-OCEACIFDSA-N 460.580 5.858 0 40 JKAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N(CC)Cc3ccccc3)cc2c1 19522962 FYTROPUAMZBYEV-SANMLTNESA-N 470.621 5.194 0 40 JKAB O=C(Nc1ccc2c(c1)c1cc(Br)ccc1n2Cc1ccccc1)c1ccccc1 19909689 KGIBVCQAZNQMCF-UHFFFAOYSA-N 455.355 6.858 0 40 JKAB Cc1c(Br)c(N)c(Br)c2nc(-c3cccc(C(F)(F)F)c3)oc12 20343595 PSPLITDKEZYSAZ-UHFFFAOYSA-N 450.052 5.929 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(Br)c3)sc2c1 20411565 GBXLZFHJUZIUFY-UHFFFAOYSA-N 492.420 5.143 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3ccccc3Cl)o2)CC1 20412577 YPZAPXYQHQUBSP-UHFFFAOYSA-N 486.399 5.810 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)c3)oc2cc1C 21578788 IFAQEVNIDQJFKT-UHFFFAOYSA-N 491.374 8.239 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)cc1Br 21580339 HEVMDMYCYIUNLG-UHFFFAOYSA-N 452.308 5.262 0 40 JKAB COc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccccc1F 22073860 ZBWIJAHEGAISMN-UHFFFAOYSA-N 474.414 6.090 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1ccc(OCc2ccc(Cl)cc2)cc1 22110568 UFVHQALXYWDDCM-UHFFFAOYSA-N 452.967 5.592 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2c(Cl)cccc2Cl)cc1 22232620 KWHPINNBDCOPLV-UHFFFAOYSA-N 497.375 5.116 0 40 JKAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccc2ccccc2c1 22274528 OVAUHQBREGIJQA-UHFFFAOYSA-N 484.499 5.693 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)ccc4Cl)cc3n2)cc1 22535117 ZZZKDCGRJVHIRS-UHFFFAOYSA-N 453.373 6.631 0 40 JKAB Cc1nc2sc([C@H](c3ccc(Cl)cc3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1 23156969 MWXKEQRATKFLCY-IBGZPJMESA-N 474.417 5.023 0 40 JKAB COc1ccc(CN(C)C(=O)COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc1OC 24755003 MXIPLSHPEOPREB-UHFFFAOYSA-N 493.943 5.168 0 40 JKAB C[C@H](c1nnc(SCc2coc(-c3cccc(F)c3)n2)n1-c1ccc(Cl)cc1)N(C)C 26011292 QVEAJFWLLKKFIS-CQSZACIVSA-N 457.962 5.630 0 40 JKAB Cc1cccc(NC(=O)c2c(-c3ccc(C)c(C)c3)c3c4n(c(-c5ccc(F)cc5)cn24)CCCC3)c1 27299916 GMLYZLLGPXSCTH-UHFFFAOYSA-N 491.610 7.728 0 40 JKAB CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)nc1C 27460116 SUIZRFZUYMFVBM-GOSISDBHSA-N 485.348 5.817 0 40 JKAB Cc1ccc(CSc2ncc(Br)c(C(=O)Nc3ccc4ccccc4c3)n2)cc1 27795448 DQWLXIJFKWMCQS-UHFFFAOYSA-N 464.388 6.245 0 40 JKAB Cc1cc(-c2ccccc2)nc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n1 28031755 GUPUCWBWIPIOBJ-JOCHJYFZSA-N 461.587 5.069 0 40 JKAB CCOc1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)cc1 28209126 PZYRTFFXTPSHFK-UHFFFAOYSA-N 484.574 5.517 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)Nc1ccc(SCc2cccnc2)cc1 29357569 FVDZVLALMUBDNN-HXUWFJFHSA-N 495.670 5.498 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1 30862614 STNAIHFICUCPLM-SANMLTNESA-N 497.060 5.733 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1 33026439 LUHBXVKJZIGECR-UHFFFAOYSA-N 480.933 5.013 0 40 JKAB CCn1c(SCc2ccc(N3CCCC3=O)cc2)nc2cc(-c3ccccc3)sc2c1=O 33278195 GPOUIVPRRCMXPR-UHFFFAOYSA-N 461.612 5.564 0 40 JKAB CCn1c(SCc2nc(-c3cccc(C)c3)no2)nc2cc(-c3ccccc3)sc2c1=O 33278216 ZRWNJAIULJSAHL-UHFFFAOYSA-N 460.584 5.796 0 40 JKAB Cc1ccc(S(=O)(=O)NC[C@H](NC(c2ccccc2)c2ccccc2)c2ccccc2)cc1 34878948 YKNOVLLVFCLDGI-MHZLTWQESA-N 456.611 5.394 0 40 JKAB CCc1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4Cl)c(=O)c32)cc1 35399722 RXTLFDJTKXRQAJ-UHFFFAOYSA-N 470.960 5.254 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)N[C@@H](c3ccccc3)c3ccc(C)cc3)cc2)S(C)(=O)=O)cc1 38771190 UFDFUSMOOXXXBJ-LJAQVGFWSA-N 498.648 5.789 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)/C=C/c4ccc(Cl)cc4)c3)s2)cc1 39763407 ZDNYFPQMCSVMJI-VGOFMYFVSA-N 490.972 5.771 0 40 JKAB CCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 41091748 OKESLPSCMGCCCJ-UHFFFAOYSA-N 478.658 5.305 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2cn(CC)c3ccccc23)n1CC 57291707 ZORWAWFERGIAIX-UHFFFAOYSA-N 478.618 5.534 0 40 JKAB Fc1ccc(-c2nn(CN3CCN(c4ccccc4F)CC3)c(=S)n2-c2ccccc2)cc1 57308139 NXAIAIWZLHVMHQ-UHFFFAOYSA-N 463.557 5.128 0 40 JKAB CC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(C=CC(c3cc(C)ccc3C)=NN2c2ccccc2)S1 59121149 LTGPNHLXQSSUIH-HHHXNRCGSA-N 487.028 6.547 0 40 JKAB CN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1cccc(C(=O)O)c1 59599681 BZARGPJBUVOAOE-KWKYFYOMSA-N 469.522 5.069 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(O)cc2)ccc1OCc1ccc(Br)cc1 62715768 CPGKKOMEUHWTPT-WLRTZDKTSA-N 454.320 5.394 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccc(C)o3)c2)c(C)c1 67206659 RDYIPNKWBKOHIA-UHFFFAOYSA-N 473.598 5.604 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(C)c1C 67217279 UPZJUFYNBWXVJX-UHFFFAOYSA-N 465.600 5.112 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n(CC(C)C)c(=O)c2[nH]1 67237684 NGFVXGABVUXXSK-UHFFFAOYSA-N 472.920 5.092 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2cc(C)ccc2C)nc1 67294766 HTLRQXZXOMIUMT-PNHLSOANSA-N 462.347 6.000 0 40 JKAB O=C(CCCCCCCCC(=O)CN1CCc2ccccc2C1)CN1CCc2ccccc2C1 90624798 GENKUTZBFPIFMG-UHFFFAOYSA-N 460.662 5.362 0 40 JKAB O=C1Oc2ccc(Br)cc2[C@H]2c3sc(=O)[nH]c3S[C@H](c3ccc(Cl)cc3)[C@H]12 96306209 GOJZXZLIRGABBS-RBSFLKMASA-N 480.792 5.366 0 40 JKAB Cn1c(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)nnc1-c1ccccc1 96494966 ARJCMBQRWJMRDG-SEQQDKCQSA-N 499.596 5.583 0 40 JKAB O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 100086047 XEFUOTZBTJLWHM-OKILXGFUSA-N 477.438 6.575 0 40 JKAB CCOc1ccccc1NC(=S)N1[C@@H]2CC[C@@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2 100433963 NHHQLSZIODZLFW-SFDMKYNQSA-N 482.694 5.046 0 40 JKAB CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1C[C@]2(C)C[C@@H]1CC(C)(C)C2 100981277 MDVLMXTZTAIPGX-UPCLLVRISA-N 490.442 5.336 0 40 JKAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@H](C4)[C@@H]32)ccc1OCc1cccc(Cl)c1 101113239 VMLMMWGSJCHEAD-HFGPCTOTSA-N 486.058 6.330 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)N1c1ccc(Cl)c(F)c1 102707258 MHLNKFGUIRISRN-SDHOMARFSA-N 472.903 5.683 0 40 JKAB Brc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1cccc3ccccc13)O2 103151113 FMLRRJSAIUKZKQ-AHWVRZQESA-N 455.355 6.845 0 40 JKAB O=C1O[C@H]2[C@H](O1)[C@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 104068955 MVZKHKCLZYSPPH-DSOCELCXSA-N 470.524 5.974 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCc1ccccc1F 106759418 KQGLTJJXPXWIEQ-UQQQWYQISA-N 493.556 5.919 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1cc(C)cc(C)c1)S(=O)(=O)c1ccc(SC)cc1 113937520 ZMPGLMMVVSOSCK-UHFFFAOYSA-N 484.643 5.258 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccccc3OC(C)C)cc2)S(C)(=O)=O)c1 113965164 FQFZFQSJFHPYHG-UHFFFAOYSA-N 466.603 5.309 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@@]21C 118923363 CHGXNBNSBAPZDU-JDTILAPWSA-N 482.671 8.502 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(F)cc2)C1=O 214202981 VAGABXFUCWQBJN-WOJGMQOQSA-N 450.329 5.614 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 222706120 IBCQAYCLTCZJDB-HXUWFJFHSA-N 487.880 6.071 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 222749993 LCTUCKUFIOGBIL-FQEVSTJZSA-N 471.812 5.358 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)NCc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 222753977 SDQAODCELFHJGF-UHFFFAOYSA-N 495.000 5.014 0 40 JKAB O=C(NCc1cccc2ccccc12)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 222857438 WXGDJVXKMTZCPU-MUUNZHRXSA-N 487.024 6.197 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223069257 OBPRGAVWTRVAEX-LEWJYISDSA-N 460.024 5.488 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223117888 OPHOPNXWBOJXDZ-DNQXCXABSA-N 461.587 5.653 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 223181733 GGPFIJGPEHGQLG-JOCHJYFZSA-N 461.071 5.853 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1 223592176 FHQUEZQDWMXBRW-WXVAWEFUSA-N 493.047 5.582 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223807095 KFJLCPCEYBWEJB-QFIPXVFZSA-N 479.448 5.713 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 223827149 BTCIKXBHWVGLLG-RPBOFIJWSA-N 458.562 5.587 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1ccc(Nc2ccc3ccccc3c2)nc1 223990014 LSPPHYLZAWGVNP-UHFFFAOYSA-N 487.072 7.430 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223996156 YOYCKJMYWPHIIG-NSOVKSMOSA-N 495.652 5.933 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)cn2)C1 224023005 RCTBACQEENFEMF-KDURUIRLSA-N 473.086 5.252 0 40 JKAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OCCOC)c(Cl)c2)c1C 224048958 CSANGZIULORDFT-RPWUZVMVSA-N 485.053 5.376 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224258437 WWNYRTCRSMEFNV-AREMUKBSSA-N 493.047 5.582 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 224285796 XGOLXSDOFJTQAJ-XMMPIXPASA-N 489.081 5.448 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 224373400 UMOYUBGYOZMNBM-SFHVURJKSA-N 465.421 5.342 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 224375900 KSEJVOABHIXDMB-UIOOFZCWSA-N 456.590 6.312 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cc(Br)cs2)N1c1ccc(Cl)cc1 224454092 IMNJPMKOBTWEFP-IRXDYDNUSA-N 450.814 5.736 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(-c3ccccc3)c2)N1c1ccc(Br)cc1 224514405 BGCIYZHQJZNVOE-XZOQPEGZSA-N 475.415 5.812 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)c1 224548361 UCKRKUQTVKLSGG-JWQCQUIFSA-N 485.565 5.534 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 224680269 VOSVWJOKBSDNBN-UHFFFAOYSA-N 495.483 5.360 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224689295 DWFZNCNTUYXKSJ-VWLOTQADSA-N 471.085 6.150 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224790396 XQRDJTWVIVVOGN-UHFFFAOYSA-N 493.412 5.383 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 224836476 CNAOTYVVKVREAE-JOCHJYFZSA-N 499.866 5.914 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)NCCc3ccc(OC)c(OC)c3)o2)cc1 224907096 TVMLUOOPWSSVBO-UHFFFAOYSA-N 458.514 5.007 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)ccc2C)c1 224954322 NWIVOJGMLLHTII-UHFFFAOYSA-N 477.630 5.655 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1ccccc1 225042220 QBQJTTLFJUQDTB-FQLXRVMXSA-N 495.696 6.023 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1Cl 225080409 ATVMNZHTTRYNSP-SJORKVTESA-N 495.845 5.122 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2sccc2C)ccc1NC(=O)C(C)(C)C 225091623 MXNMIJMBIFITOF-RTWAWAEBSA-N 480.659 5.622 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 225169335 PBMHJJRIWBNSPY-QGZVFWFLSA-N 451.007 5.046 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C)cc1 225305624 QREPMONHZVXALD-LJAQVGFWSA-N 470.657 5.792 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1 225306306 XRNVESCRHXTRNI-GDLZYMKVSA-N 486.656 5.547 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)c(C)c1 225346162 ORCHSXGNCXLJMJ-UHFFFAOYSA-N 457.448 5.698 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 225350923 ZJBPWLIHHIKAGG-UIOOFZCWSA-N 472.589 5.976 0 40 JKAB CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225458962 KJAMLZLEEPTHRS-XMMPIXPASA-N 485.466 5.638 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1 225524826 JLHNDFOFEYZMCF-AREMUKBSSA-N 460.643 5.172 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 225574354 GXGUBIAFFYPGQC-HYBUGGRVSA-N 459.030 5.530 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 225640012 ITEBUKIHDCHPDH-CVDCTZTESA-N 459.030 5.564 0 40 JKAB Cc1ccc([C@H](NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)c2ccccc2)c(C)c1 225769424 HXCODKVMSJCMNL-AREMUKBSSA-N 457.643 6.006 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)c1 225782174 NAYBSNKEQUYPHN-UHFFFAOYSA-N 487.419 5.284 0 40 JKAB COc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225987338 XPBSRGUOXWPGHR-GOSISDBHSA-N 488.101 5.563 0 40 JKAB CN(C(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 226029091 PUYUPYWKBQOLOK-UHFFFAOYSA-N 497.831 5.501 0 40 JKAB Nc1nnc(CCc2cc(Cl)c(OCc3cccc(Br)c3)c(Br)c2)o1 226342471 JTQHBJNWEFNULN-UHFFFAOYSA-N 487.579 5.194 0 40 JKAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)ccc1OCc1cccc(Cl)c1 245241979 VMLMMWGSJCHEAD-SIGGWIMTSA-N 486.058 6.330 0 40 JKAB CC(C)(C)c1cc(-c2csc(=Nc3ccccc3)n2-c2ccccc2)cc(C(C)(C)C)c1O 254740175 MMFUWUUEZQSXQX-UHFFFAOYSA-N 456.655 7.739 0 40 JKAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1 257228545 FUFWNWRKHNGTRF-MUUNZHRXSA-N 495.978 5.575 0 40 JKAB CC(C)C[C@]1(O)CCN(C(=O)Cn2c3c(c4cc(F)ccc42)CCCC3)C[C@@H]1Oc1ccc(F)cc1 257286121 PKJVPGZCXWXKSA-LMSSTIIKSA-N 496.598 5.255 0 40 JKAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Oc2ccccc2)cc1 408591050 IAYFPCZMWCZDHD-UHFFFAOYSA-N 452.576 5.127 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(I)c1OCC 408612198 UVWLGODXEUXWLN-UHFFFAOYSA-N 466.146 6.008 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c3)C(=O)[C@@H]2C1 408680318 HOUIBVPQNIKPDD-DLBZAZTESA-N 462.855 5.457 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2ccc(Br)cc2)c1C 408693737 CSULYWPYDZFFMD-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB S=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CC[C@H](c2ccccc2)C1 408735016 JHXUBIMAZULDKQ-VWLOTQADSA-N 486.644 7.150 0 40 JKAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1sc2ccccc2c1Cl)c1ccccc1Cl 408837863 AFNMTZDEKONRHE-UHFFFAOYSA-N 481.360 6.109 0 40 JKAB CSc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 409006134 MLWSTOITCUDCCC-UHFFFAOYSA-N 453.029 5.024 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)oc(-c2ccccc2)c1-c1ccccc1 409112892 CPHVHFAWJYVZTB-UHFFFAOYSA-N 480.347 7.349 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409128561 POMGYSLBJNUTNB-CQSZACIVSA-N 492.432 5.135 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409138760 HSJBPSCHMMYFDS-QGMBQPNBSA-N 482.341 5.092 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(F)c3)C2=O)ccc1Cl 409154848 PFFKMMFBXMHLBQ-YBFXNURJSA-N 490.940 5.111 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c(OC(C)C)ccc4ccccc34)C2=O)cc1 409163145 MLTKBTOOMAKRAS-UCQKPKSFSA-N 476.554 5.311 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 409175178 WWXHAJHIYIOURA-KRWDZBQOSA-N 475.035 5.877 0 40 JKAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409177678 BWYJSMMHLSIRAK-YBYSYWPNSA-N 493.651 6.621 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2)N1CCN(c2ccc(F)cc2)CC1 409182927 PLWQNUHDFGJYOO-YCWQJBQDSA-N 481.615 6.085 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 409188450 HPKXBZRJWOYGFY-YDZHTSKRSA-N 462.933 6.723 0 40 JKAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1nc(-c2ccc(Br)cc2)cs1 409196381 ULYBDFYNHAYTNB-UHFFFAOYSA-N 475.408 5.271 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1cccc2ccccc12 409205997 GPFAQNVTSDCSRI-UHFFFAOYSA-N 496.832 7.846 0 40 JKAB O=C1S/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)N1Cc1ccc(Cl)cc1 409243534 SDQHSWBLZGUFJA-VGOFMYFVSA-N 459.148 5.698 0 40 JKAB Cc1nc(SCC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)nc2c1CCCC2 409272666 NZQKUPUZHZNWTG-UHFFFAOYSA-N 492.670 5.587 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)ccc1Cl 409328067 YQBZXHFHSVCPRW-DEOSSOPVSA-N 480.973 5.153 0 40 JKAB CN1CCOc2ccccc2CCCC[C@@]2(CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)C1=O 643561276 DFUFMGTWRIDQIU-SANMLTNESA-N 488.550 5.192 0 40 JKAB CCN1CCCCN(C(=O)c2ccccc2Br)[C@@H](C(C)C)COc2ccccc2C1=O 643567413 WKTYIISAJGSONP-JOCHJYFZSA-N 487.438 5.251 0 40 JKAB O=C(c1ccc2ccccc2n1)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643578460 WFDBLLDXGMAZBU-UHFFFAOYSA-N 453.542 6.017 0 40 JKAB CCN1CCCCCCN(C(=O)CCC2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582142 MFZJTOSQWCEINC-VPUSJEBWSA-N 468.682 6.212 0 40 JKAB COc1ccccc1CCC(=O)N1CCCCCN(C)C(=O)c2ccccc2OC[C@@H]1CC(C)C 643582364 VJQDFTGBLMSOMM-DEOSSOPVSA-N 480.649 5.206 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4cc(C)cc(C)c4)ccc3o2)cc1 724777 COUFWELFVLSXQO-UHFFFAOYSA-N 475.570 5.402 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 875246 DYOFVZSTGNECLT-FQEVSTJZSA-N 499.636 5.512 0 40 JKAB Cc1cc2ccccc2n2c(SCC(=O)N3c4ccccc4CCc4ccccc43)nnc12 1223207 VNCBAPIFGFEYNE-UHFFFAOYSA-N 450.567 5.747 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2ccccc2F)N2CCOCC2)cc1 1236174 YTZRWCPKRHGVRF-QHCPKHFHSA-N 454.567 5.187 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)Cc3cc(OCC)c(OCC)cc3[C@H]2c2ccccc2)cc1 1321386 CYHFRTNOMZSQPN-HHHXNRCGSA-N 459.542 5.339 0 40 JKAB biogenic CCCCOc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc2c1 1770895 NMBYVTZSVHYIKU-UHFFFAOYSA-N 454.444 7.450 0 40 JKAB COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2OCCOc2ccccc2)ccc1OC(C)=O 1797121 DYZLSEBQQYLNNS-UHFFFAOYSA-N 489.446 5.349 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 1847231 NGWWALDRCLNJDV-YRNVUSSQSA-N 481.379 7.586 0 40 JKAB O=C(N[C@@H](c1ccccc1)c1ccccc1Br)C(O)(c1ccccc1)c1ccccc1 1889359 RUHSVRBPBPBGSD-VWLOTQADSA-N 472.382 5.591 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 2074137 KHGWGYGBYXTVMH-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CC[C@@H](C)C4)sc2c1 2085432 CQDOKFVNRWYDIM-GFCCVEGCSA-N 462.036 6.867 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)[C@@H](Sc1ccccc1)c1ccccc1 2086297 XFRAFXGIXZHJBC-NRFANRHFSA-N 471.434 7.589 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)NC[C@@H](C)NC(=O)c3sc4cc(C)ccc4c3Cl)sc2c1 2086491 JVPBKPNSKFADMA-CYBMUJFWSA-N 491.465 6.588 0 40 JKAB O=C(Cc1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)Nc1ccc(Br)cc1 2158788 PDPGTSRTKLXUEX-UHFFFAOYSA-N 491.410 6.611 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(Cc3ccc(Cl)cc3)c3nc4ccccc4nc23)c1 2211012 YIDYUDWKEZMPJU-UHFFFAOYSA-N 476.989 5.318 0 40 JKAB CCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n3n2)cc1 2233346 ZARUYOXSZUGUAY-BKUYFWCQSA-N 498.391 5.721 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 2252757 BVWGLBOXQIKZRF-DTQAZKPQSA-N 451.917 5.764 0 40 JKAB O=P(Oc1ccccc1)(Oc1ccccc1)[C@@H](Nc1cccc2ccccc12)c1ccccc1 2257062 KIMXBIKJIMSUMB-GDLZYMKVSA-N 465.489 8.302 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Nc1ccc(Cl)c(Cl)c1)CC2 2654180 VNWGACPUMRRADZ-HSZRJFAPSA-N 457.357 6.190 0 40 JKAB Cc1ccccc1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccc(Cl)cc1 2699225 KMWCLYHFPSDTRJ-UHFFFAOYSA-N 483.014 6.100 0 40 JKAB CCOc1ccc(C(=O)c2cnc3ccc(Cl)cc3c2S(=O)(=O)c2ccc(OC)cc2)cc1 2715786 WQNONHJDZVNNGN-UHFFFAOYSA-N 481.957 5.359 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccc(Cl)cc1 2720652 QHILYYHCPJAHGL-UHFFFAOYSA-N 460.946 5.251 0 40 JKAB O=C(Nc1c(C(=O)Nc2cccc3ccccc23)cnn1-c1ccccc1)c1ccccc1Cl 3100303 KDZFLWVFCUABSV-UHFFFAOYSA-N 466.928 6.184 0 40 JKAB COc1ccc(COCc2c(-c3ccccc3)nn(C)c2Sc2c(Cl)cccc2Cl)cc1 3135136 KYTPEOXGRFVFFT-UHFFFAOYSA-N 485.436 7.271 0 40 JKAB O=C(CCc1ccccc1)N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 3137254 PDUPKVSKSQTZSB-INIZCTEOSA-N 465.233 5.072 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccc5c(=O)n6c(nc5c4)CCCCC6)cc3)sc2c1 3231586 IOPHDGRWUSFCIY-UHFFFAOYSA-N 480.593 5.960 0 40 JKAB O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccc2c(c1)OCO2 3234462 QLJLGZUIKHPIEM-UHFFFAOYSA-N 455.919 5.157 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](Sc1ccc2c(c1)OCCO2)c1ccccc1 3297773 DQKXPJVNYVFMIM-OAQYLSRUSA-N 479.907 6.602 0 40 JKAB CCN(CC)c1ccc(NC(=O)Cn2c([C@@H](C)NC(=O)c3ccc(C)cc3)nc3ccccc32)cc1 3407856 OOVMZULLYUWVCB-OAQYLSRUSA-N 483.616 5.321 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1)C(N)=O 3415344 JIHGEXJBKMXTSN-HNNXBMFYSA-N 450.951 5.346 0 40 JKAB CCN(CC)c1ccc2cc(-c3nnc(Nc4ccc(Br)cc4)s3)c(=O)oc2c1 6078548 NATNDOUNWQDDCO-UHFFFAOYSA-N 471.380 5.664 0 40 JKAB biogenic Cc1cccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1 6442478 GUZFODVTOJOLJA-UHFFFAOYSA-N 475.545 5.104 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3cc(C)ccc3C)cc12 8439060 ZSLAKQAACVHWBD-UHFFFAOYSA-N 491.565 5.489 0 40 JKAB Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)c1ccc(Br)cc1)CCCC2 8445905 BURBLXRPSDQQNK-UHFFFAOYSA-N 454.389 6.181 0 40 JKAB CCOc1ccc(-c2c(C)sc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2C(=O)OC)cc1 8454524 ZWAGXVFMKCETHG-UHFFFAOYSA-N 468.619 5.999 0 40 JKAB CC(C)C[C@H](Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)c1nc2ccccc2[nH]1 8706432 YOTRSGHIJFJHQK-INIZCTEOSA-N 476.890 5.375 0 40 JKAB O[C@@]1(C(F)(F)F)CC(c2ccc(Cl)cc2)=NN1c1nc(-c2ccc(Cl)cc2)cs1 8711491 KRKPPXIAKFEESL-GOSISDBHSA-N 458.292 5.982 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810064 YXQOJYJOGZBODW-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cccc(C)c2)ccc1NC(=O)c1ccccc1Cl 8831392 GWPVCLBLBSAZIP-UHFFFAOYSA-N 453.951 5.036 0 40 JKAB CCOc1ccc(CCN2C(=O)[C@@H](C)S[C@@H]2c2ccc(OC(F)F)c(OC)c2)cc1OCC 8881255 HAHLYXFGZZPFQR-IQMFZBJNSA-N 481.561 5.299 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NCc1ccc(-c2nc3ccccc3o2)cc1 8899519 CRGCIVUVTWYQJM-FYWRMAATSA-N 489.358 7.391 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cccc(OCc2ccccc2)c1 8899627 KQGFZRWLOOQXEX-UHFFFAOYSA-N 492.575 7.458 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC 9088100 KYKUELNNNAKNPK-XMMPIXPASA-N 487.519 5.643 0 40 JKAB Cc1cc(O)c(-c2[nH]nc3c2[C@H](c2ccc(Cl)cc2)N(Cc2cccnc2)C3=O)cc1Cl 9124061 DCRTYPSQBDWPMU-QHCPKHFHSA-N 465.340 5.538 0 40 JKAB Cc1c(CCC(=O)NCc2ccc(Cl)cc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 9198952 DAKNNFQZFDVRJE-UHFFFAOYSA-N 465.977 6.356 0 40 JKAB Cc1c(CC(=O)NCCc2ccccc2F)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9199223 FABKJRNFQBXFHK-UHFFFAOYSA-N 473.475 5.694 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccc(F)cc2)cc1C 9295276 NLDOVNZUQNFPEK-ZEQRLZLVSA-N 489.576 5.011 0 40 JKAB COc1cccc(-c2nnc(SCc3cccc4ccccc34)n2-c2ccc(Cl)cc2)c1 9309208 VUIINPHAVPIFIP-UHFFFAOYSA-N 457.986 7.042 0 40 JKAB Clc1ccc(-c2cc(CSc3nnc(CN4CCCCC4)n3Cc3ccccc3)on2)cc1 9336213 CEYCUTRMQHLHGX-UHFFFAOYSA-N 480.037 5.913 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(F)cc3)[nH]c3ccccc23)N1Cc1ccc(F)cc1 9355547 VAWWAONGCTTZIS-MUUNZHRXSA-N 450.488 6.859 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1 9367627 ZVCWKSMKDOFOQZ-QHCPKHFHSA-N 485.403 5.306 0 40 JKAB Cc1nc(SCc2cc(=O)n3c(n2)sc2ccccc23)c2c(-c3cccs3)csc2n1 9480651 VNGUAJACVCHXJS-UHFFFAOYSA-N 478.649 6.243 0 40 JKAB c1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc6ccccc6n5)nc4c32)cc1 9583816 WRMUCAXOQBMULF-AREMUKBSSA-N 477.527 6.779 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 9914601 KINAUEYXWOTGQE-UHFFFAOYSA-N 495.004 5.220 0 40 JKAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1 10010488 RSESOXPAIRBNSF-UHFFFAOYSA-N 492.790 5.828 0 40 JKAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 10228894 FKZHNLFYPURCIX-UHFFFAOYSA-N 490.551 5.505 0 40 JKAB O=C(Nc1nc(-c2cc(Cl)ccc2Cl)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1 11617247 JPVHHGSKVFLIAM-UHFFFAOYSA-N 482.414 5.154 0 40 JKAB COc1cc(OC)cc(-c2nnc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)o2)c1 12032901 SURUONTVEKAZJP-UHFFFAOYSA-N 458.499 5.283 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1)Nc1cccc2ccccc12 12376700 ALHVUZLNWSSQAI-UHFFFAOYSA-N 490.529 6.829 0 40 JKAB CCOc1ccc(C2=Nc3ccc(C(C)C)cc3C(c3ccc(N4CCOCC4)cc3)=NN2)cc1 12497822 LTIPNGDPRXBOMO-UHFFFAOYSA-N 468.601 5.479 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)Nc3ccccc3C(C)(C)C)nc2c1 12542238 KKKJQTDMGXCWBO-UHFFFAOYSA-N 456.611 6.939 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccs1 12607781 KGBMJZKECKJJMR-UHFFFAOYSA-N 498.633 6.402 0 40 JKAB CCOc1cc(-c2ccc3c(c2)OCO3)c/c(=N\c2ccc(NC(C)=O)cc2)c2c(C)oc(C)c12 12658131 AWFKJNMDVNJNKM-JJKYIXSRSA-N 470.525 6.035 0 40 JKAB biogenic COc1ccc(NC(=O)COc2ccccc2C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1Cl 12690884 GRIKRNPZFPVFKP-QZTJIDSGSA-N 456.970 5.018 0 40 JKAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1 12785370 KZGLEBKYDRQUFE-HNNXBMFYSA-N 475.536 5.199 0 40 JKAB COc1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H](C)Cc2cccs2)cc1 12807467 CMNJIOQRPLYCSS-KRWDZBQOSA-N 455.576 5.056 0 40 JKAB O=C(COc1ccc(C2SCCCS2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12889786 WFZHKAFKNXRLSD-FQEVSTJZSA-N 457.617 5.069 0 40 JKAB CCCN(Cc1ccc(C)cc1)C(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12911932 WZTPDDIYKCHAOV-UHFFFAOYSA-N 483.461 5.141 0 40 JKAB O=C(OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)c1csc(-c2ccsc2)n1 12912361 ZZLMUBKKDISAII-UHFFFAOYSA-N 498.607 5.095 0 40 JKAB Cc1cc(C)n(-c2ccc(Nc3ccc(NC(=O)c4cccc(Br)c4)cc3)nn2)n1 13009842 FPGIPBKSYPOFCT-UHFFFAOYSA-N 463.339 5.038 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CCC2)Nc1ccc(F)cc1F 13014788 MKNMPQCAIDIXNO-XDJHFCHBSA-N 484.502 6.185 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)C)cc1 13023874 LMTAGWFOAABGHZ-MHZLTWQESA-N 498.631 5.029 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(OC)cc2)C(=O)c2ccco2)cc1 13026788 XRTSRVXMDWDBMW-AREMUKBSSA-N 460.574 5.293 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2OC)C(=O)Cc2cccs2)c1 13497943 OQJDAUQFBHFAJX-HHHXNRCGSA-N 492.641 5.137 0 40 JKAB Cc1ccc2cc(CN(CCc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498516 YXQVXNYWPOFDFF-HHHXNRCGSA-N 484.648 5.380 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500299 AVRZTOMCECGULX-RUZDIDTESA-N 472.637 5.368 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(NC(C)=O)cc2)cc1 13502383 DKCQEQLXFBUDNJ-NDEPHWFRSA-N 498.627 5.439 0 40 JKAB COc1ccc(CNC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)C[C@H](C)CC5)cc1 13502559 AAJUQDZWBWPDCR-OAHLLOKOSA-N 495.674 5.004 0 40 JKAB CCCCCNC(=O)COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 13585547 OXOGMPKFTQSWJJ-UHFFFAOYSA-N 480.630 5.076 0 40 JKAB Brc1cc(Br)c2c(c1)[C@H]1CC(c3cccs3)=NN1[C@H](c1ccccc1)O2 13685848 LQGHWRQWKKJQQD-XLIONFOSSA-N 490.220 6.515 0 40 JKAB CC(C)[C@H]1C[C@](CCNC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)(c2ccccc2)CCO1 13756995 WPCFFSFHFWXIIL-IVZQSRNASA-N 490.258 6.588 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccccc1F 13811517 OCOYFJUBIBBUDP-GOTSBHOMSA-N 494.954 6.492 0 40 JKAB CCOc1ccccc1OCCCC(=O)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 14084442 BMNPLRNGFSRAHB-UHFFFAOYSA-N 450.457 5.250 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCc1cccc(Br)c1 14094535 GVCFNAOPZPGPGQ-UHFFFAOYSA-N 477.478 6.255 0 40 JKAB Cc1nnc(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)n1C1CC1 14125582 OEOOQQXEVOEJLG-VWLOTQADSA-N 467.598 5.545 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1 14271234 QCSRLYXUYKJESX-UHFFFAOYSA-N 461.587 5.174 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccc(-c2ccccc2)cc1 14275433 KNRKWEXOHWXXBN-UHFFFAOYSA-N 482.996 6.677 0 40 JKAB CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1Br 14278515 ODEUAVYNKJFAQD-UHFFFAOYSA-N 493.405 6.266 0 40 JKAB COc1cc([C@@H]2CC(=O)Nc3sc(C(=O)Nc4cccc(C(F)(F)F)c4)c(C)c32)ccc1O 15106762 CTVZTWZWNHGYON-HNNXBMFYSA-N 476.476 5.516 0 40 JKAB CC[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 15945449 FHTKIQIEDRTGJA-ODXCJYRJSA-N 457.393 6.714 0 40 JKAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1 15953876 COJKTSQFSLKATI-FGPAUOPCSA-N 499.607 5.836 0 40 JKAB biogenic,in-vitro Fc1ccccc1-c1cs/c(=N\c2ccccc2Cl)n1Cc1ccc(Cl)cc1Cl 16043502 AZEIXPMEHKPIEP-QYQHSDTDSA-N 463.792 7.597 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN(C)Cc2ccccc2Cl)cc1 16044434 TYSGXQWOVVUZKY-GDLZYMKVSA-N 498.026 6.312 0 40 JKAB CCc1ccc2oc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)nc2c1 16162212 CHNYFZSGGVTHEZ-SDNWHVSQSA-N 496.994 8.239 0 40 JKAB COc1cc(CNCc2cccs2)cc(Br)c1OCc1ccccc1Cl 16195790 AYJKEMBSUKCQOS-UHFFFAOYSA-N 452.801 6.041 0 40 JKAB Cn1ccnc1[C@H](NC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)c1ccc(Cl)cc1 16263165 QKDKTQQABSXDEV-HSZRJFAPSA-N 493.032 5.158 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(OCc3ccccc3)cc2)N1C[C@@H]1CCCO1 16752410 KKZRHXVAVNOWMH-NVQXNPDNSA-N 467.521 5.096 0 40 JKAB COc1cccc(NC(=O)Cn2nc(CNc3cccc(Cl)c3)n(-c3ccccc3)c2=S)c1 16769371 ZRFPNRBSGMEJOP-UHFFFAOYSA-N 479.993 5.316 0 40 JKAB COc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccc(C)cc3)n2)cc1OC 16842967 RNOLZNQMRKAWLI-UHFFFAOYSA-N 492.582 5.115 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2c3c(nc4ccccc24)N(Cc2ccccc2)CC3)cc1OC 18284517 COKDKJYWLQWHPJ-FYWRMAATSA-N 465.553 5.467 0 40 JKAB biogenic CCOc1cc(C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc(OCC)c1OCC 20143420 XROBMIHXHHLNOZ-UHFFFAOYSA-N 459.926 5.541 0 40 JKAB O=C(/C=C/c1ccc(OCc2ccccc2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20366226 KFFHTGPMHCYYIF-DYTRJAOYSA-N 488.631 6.213 0 40 JKAB Cc1cccc2[nH]c3c(N4CCN([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)ncnc3c12 20443082 WNISFQDJFGZNFE-HHHXNRCGSA-N 468.004 5.985 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](CC(C)C)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 21936835 ILXUGLPSHZZHLF-XZOQPEGZSA-N 476.646 5.965 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(OCCSc3ccccc3)cc2)c2ccccc2)cc1 22526256 UMSVNAYACYZSSY-NDEPHWFRSA-N 453.607 6.686 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(OC)c2)cc1 22564217 FHRNANKLRYZCPD-SFHVURJKSA-N 457.526 6.000 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NCC(=O)N[C@@H](c1ccccc1)c1ccc(OC)cc1 24978765 QQVVQEFQEJJDBT-VWLOTQADSA-N 488.506 5.057 0 40 JKAB C/C(=N\NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)c1ccc(Br)cc1 25330516 GYBYMYTXPFJIOB-CVKSISIWSA-N 496.455 6.505 0 40 JKAB O=C(Nc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1 26687874 JOYBDLCPWNHQPD-UHFFFAOYSA-N 450.247 6.579 0 40 JKAB Cc1ccc(-c2nc3c(Br)cc(Br)cn3c2NC(=O)c2ccco2)cc1 26688357 MMPSUUDWOUQWBI-UHFFFAOYSA-N 475.140 5.680 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Oc2ccccc2)c(Cl)c1 28208271 DCTPDFWGNNIUMV-UHFFFAOYSA-N 488.993 5.180 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OS(=O)(=O)c1ccc(C)s1 30495956 HHKPMEPXTVSHRO-UHFFFAOYSA-N 453.541 5.238 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1 30826864 IBJAPSWSFIJONN-UHFFFAOYSA-N 451.320 6.297 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 30868219 MCVBCFZLJCGYPL-NDEPHWFRSA-N 464.609 5.931 0 40 JKAB CCc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccccc4OC)C3)nc3ccccc32)cc1 31903494 NBJJXISNYYZPMK-QFIPXVFZSA-N 469.585 5.597 0 40 JKAB CCN(CC)[P@@]1(=Nc2ccc([N+](=O)[O-])cc2)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C 32693749 CXKLUZVNEQVMMS-GMSWVHROSA-N 466.526 6.170 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(OCc2ccccn2)cc1 32936270 MOZOHBJJTBJGOO-ZPHJMFTNSA-N 480.948 5.215 0 40 JKAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCc4csc(-c5ccccc5)n4)cc3C2=O)c1 34782504 VTWLRSDFKUHFMK-UHFFFAOYSA-N 468.534 5.585 0 40 JKAB OC1=NC(=S)S/C1=C\c1cc(Br)ccc1OCc1ccc(Br)cc1 38198354 IYWUOKQIOGDSPT-NVNXTCNLSA-N 485.222 6.120 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(c2nc3c(-c4cccc(F)c4)csc3c(=O)[nH]2)CC1 49421036 NAHGSKBJUUIAMU-UHFFFAOYSA-N 454.958 5.079 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641449 NGTYLXGMXIZCBG-AREMUKBSSA-N 470.621 5.400 0 40 JKAB COc1ccc(CCC(=O)Nc2cc(F)ccc2Sc2nccn2C)cc1Br 58138896 YOBTWSLERALOHF-UHFFFAOYSA-N 464.360 5.053 0 40 JKAB COc1ccc(Cl)cc1N1CC[C@@H](NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)C1 62626237 CPXOLKZUKOUUMJ-MRXNPFEDSA-N 490.412 5.325 0 40 JKAB Cc1ccc(CNC(=O)Cn2cccc2-c2nc(-c3ccc(F)c(Br)c3)no2)cc1C 67207780 VYHGKKYIFAPZLP-UHFFFAOYSA-N 483.341 5.040 0 40 JKAB Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)c3sc4cccc(F)c4c3C)cc2Cl)n1 68779120 BYLBRTHBHSUMKJ-OAHLLOKOSA-N 484.984 6.268 0 40 JKAB COc1ccc(C2=NN(C(C)=O)[C@@H](c3cn(-c4ccccc4)nc3-c3ccsc3)C2)cc1OC 69383032 OWAOQTOUEVQWHH-HSZRJFAPSA-N 472.570 5.316 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc(N)cc5)CC[C@]4(C)[C@H]3CC[C@H]21 70697589 INJDWBKZKNIFDN-KOBUHUFSSA-N 491.760 8.446 0 40 JKAB biogenic CCOc1ccc(N(C(=O)CSc2ccc(F)c(F)c2)C2CCN(CC(F)(F)F)CC2)cc1 72271958 BNJGFHTYXZULLP-UHFFFAOYSA-N 488.522 5.516 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 102077088 CCJAVYGIRYDGIO-QJCWEMJFSA-N 476.532 5.289 0 40 JKAB COC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1C2=C(C)C 102650155 PWOUHRSFYLGPIH-DJSHNRDVSA-N 467.587 5.318 0 40 JKAB CC1(C)CC2=Nc3ccccc3N([C@H]3OC(=O)c4ccccc43)[C@@H](c3ccccc3)C2=C(O)C1 102663285 AERQYSXUKAEPHE-SVBPBHIXSA-N 450.538 6.822 0 40 JKAB COc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CCC3)cc1 103140552 GFQPCMCUAUETMM-MNDPQUGUSA-N 453.494 5.753 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cc(OC)cc(OC)c1 107705302 OECGMMHSXHXTBF-UHFFFAOYSA-N 467.378 5.020 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 138959500 WMLIAQJMQIMHRH-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4Cl)C3=O)o2)cc1 215123533 NIRYROVGPUIQGX-SRZZPIQSSA-N 455.894 6.178 0 40 JKAB O=C(NCCSCc1c(F)cccc1Cl)c1ccc(CN2CCCc3ccccc32)cc1 216453666 YKKOEBVIEIOCDM-UHFFFAOYSA-N 469.025 6.095 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(Cl)cc1 222534953 XELBNKDAWMPFDD-YADARESESA-N 475.029 5.230 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 222630339 HSYSDYIMCPZYJJ-SANMLTNESA-N 479.020 5.131 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1C 222750478 KDBPFECIZQAWKR-MHZLTWQESA-N 490.619 5.234 0 40 JKAB O=C(NCc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 222784045 YVFDMHQUACYIOU-UHFFFAOYSA-N 491.440 5.005 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 222845265 JZHYJFRSAGJWSQ-QHCPKHFHSA-N 477.070 5.553 0 40 JKAB CC[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(C)cc2)c1)c1ccc2c(c1)CCCC2 223123319 TVPOZQUWMUYURG-MHZLTWQESA-N 476.642 5.580 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c1 223394656 MSBSPKSYOAJJCX-RPWUZVMVSA-N 478.543 6.064 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 223427290 XAZBJPWQKNUSSG-IRPSRAIASA-N 470.657 5.709 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1C 223708852 ZJCUVEABPWWLKV-CUNXSJBXSA-N 460.593 5.231 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 223775430 MDPXZHBGELCGGV-MHZLTWQESA-N 490.669 5.013 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 224153705 VFBJPVRSRIUQBT-AREMUKBSSA-N 463.021 5.357 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224219789 KACDKDLPTOLKGZ-GDLZYMKVSA-N 484.684 6.045 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)c1 224248679 LYMHQEJCYPRXSG-RPWUZVMVSA-N 455.539 5.525 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)o1 224288022 RSAMFUYAGFKODR-IZZNHLLZSA-N 483.593 5.922 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224365548 JNRCPYSOYRPUCQ-JOCHJYFZSA-N 481.851 6.056 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2cccnc2)N1c1ccc(Br)cc1 224490085 DDDNVJORZLIXFW-PKTZIBPZSA-N 490.430 5.266 0 40 JKAB CCOc1ccc(C(=O)N2CCc3ccccc3C2)cc1COc1ccc(-c2ccccc2)cc1 224558982 UWWLJONIARQBKJ-UHFFFAOYSA-N 463.577 6.530 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1 224617163 MNQOVGJQOHHNPZ-DQEYMECFSA-N 457.555 5.623 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1 224667430 VDOFXJCPWMGHQM-WDYNHAJCSA-N 496.680 7.359 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224707612 QZOPZZXHQSFEED-LJQANCHMSA-N 491.072 5.887 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 224738329 YXHPRZPSKZZMBF-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccn3C)cc2)cc1 224746446 OHKXANICCYADIR-JWQCQUIFSA-N 456.571 5.398 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224769401 QZSREKULWVUJOH-MUUNZHRXSA-N 488.697 5.950 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)CSCc2ccc(Cl)cc2F)cc1 224783260 FXEPPPVWZXGZAB-UHFFFAOYSA-N 466.361 6.805 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(Br)cs2)c(OC)c1 224795305 QRFGYHHQVLCBRE-RBUKOAKNSA-N 476.421 5.100 0 40 JKAB Cc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224795312 QKJOQOYHYYKTEQ-SANMLTNESA-N 495.088 5.905 0 40 JKAB CCOc1ccc(C(=O)Nc2c(CC)cccc2CC)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224828335 HFYRRVMDMBLNRK-UHFFFAOYSA-N 494.657 5.592 0 40 JKAB CN(c1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224830978 QXSFOXBLUJBMED-UHFFFAOYSA-N 482.911 5.114 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1-c1ncc(-c2ccccc2)o1 224895561 NAUMFMHCHLWTOP-UHFFFAOYSA-N 466.924 7.707 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1 225050626 IJNHHQKJHSDMRA-RRPNLBNLSA-N 467.642 5.655 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 225137780 WCDNDGHTGMHYDL-CVEARBPZSA-N 485.452 5.698 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 225160846 FGGGTQZNQTWGSU-VWLOTQADSA-N 487.109 6.387 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 225166841 XZUPZYPRXZBPHY-MSOLQXFVSA-N 481.489 6.198 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 225543530 QPCWYSMPLXLUAZ-NDEPHWFRSA-N 456.630 5.437 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)Cc3cccc(Br)c3)c2)cc1 225618675 UZCQZFINLYHDEO-UHFFFAOYSA-N 465.391 6.180 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 225693305 LHCYTAIGRMMMBI-SIBVEZHUSA-N 499.482 6.801 0 40 JKAB O=S(=O)(Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1cc(Cl)c(Cl)cc1Cl 226856010 KJYPPYRYFIJQAI-UHFFFAOYSA-N 497.614 7.547 0 40 JKAB O=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2)Nc1ccccc1 238881768 BGPYFUTVJQCLFC-UWEUENHESA-N 483.058 5.854 0 40 JKAB COc1ccc(CCCN2C(=O)CCc3c(C)nc([C@H]4CCCN(C5CCCCC5)C4)nc32)cc1 257203165 AOXMFCRBTDYRTQ-QHCPKHFHSA-N 476.665 5.218 0 40 JKAB O=C(c1cc(-c2ccc(F)cc2)no1)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257213077 CGCBDFKZHYHDLV-OAQYLSRUSA-N 451.885 5.690 0 40 JKAB CC(C)c1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)c1 257221360 DOSRLWYCZSXAFU-OPXMRZJTSA-N 483.031 6.380 0 40 JKAB Cc1nonc1COc1ccccc1C(=O)N1CCC[C@H]1c1cccc(Cc2cccc(F)c2)n1 257228588 FULGWSRZIIDSFM-VWLOTQADSA-N 472.520 5.059 0 40 JKAB CCCCC[C@]1(O)CCN(CC(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1Oc1ccccc1 257254634 KEBGVMLRTFCWMM-UPVQGACJSA-N 464.528 5.109 0 40 JKAB C[C@H](CCC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@]12C 263612141 XWHDRNFEELYSBY-JFHXSWHGSA-N 496.779 9.175 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c1ccc(Cl)cc1 408530107 KQRIMNSTAGREFW-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB Clc1ccc(COc2ccc(Cl)cc2CNc2ccc(Br)c(Cl)c2)cc1 408559065 XFFBYVCWNHZEID-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB CCOc1c(I)cc(CNc2ccc(Br)cc2C)cc1OC 408610893 OXUVHJMGERYZAI-UHFFFAOYSA-N 476.152 5.382 0 40 JKAB CCOc1cc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)cc(Cl)c1OC 408632761 SGSMZAVIDSCUGK-MFOYZWKCSA-N 496.372 5.412 0 40 JKAB COc1ccc(NC(=O)c2ccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc2)c(OC)c1 408674134 XNSFGJWEGOASHP-UHFFFAOYSA-N 471.296 5.064 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2cccc(Cl)c2)c1 408697168 FNCLJAOUPUEVEY-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB O=C(COC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Br)cc2)n1)c1ccccc1 408697268 IHYREWBEWMLPFZ-UHFFFAOYSA-N 496.748 5.390 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(F)c3)nc2-c2ccc(Br)cc2)cc1 408699548 XTKLYBIXYJCRSP-UHFFFAOYSA-N 481.325 5.487 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)s1)c1cccc(Br)c1 408835812 YGJDWNCYMXRWCC-UHFFFAOYSA-N 469.791 7.145 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(C)c2)c2ccc(C)c(C)c2)cc1 408920221 BPUAIXYRDGCEQP-UHFFFAOYSA-N 496.698 5.165 0 40 JKAB O=C1N/C(=C\c2ccccc2OCc2cccc3ccccc23)C(=O)N1Cc1ccc(Cl)cc1 408941412 VSUCQYZBMWXPCS-XYGWBWBKSA-N 468.940 6.165 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 409011469 FONBTQTXMLJXSC-UHFFFAOYSA-N 470.353 5.566 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C1=O 409051959 FKHKSCOCSQZKHT-UNOMPAQXSA-N 494.382 6.012 0 40 JKAB COc1cc2c(cc1C)-c1nc(NC(=O)c3ccccc3I)sc1CC2 409052170 QPVKAPXIXGMNAA-UHFFFAOYSA-N 476.339 5.083 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)Cc2ccc(F)cc2)cc1 409055993 LXOIQYXRZLYYFN-UHFFFAOYSA-N 462.546 5.117 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)C1=O 409107519 RYIFXDDCGWKENA-SGEFVQMOSA-N 496.368 5.179 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 409112058 ASNFAIWIHZSUCI-UHFFFAOYSA-N 464.631 5.571 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3cccc(Cl)c3)c(Br)c2)cc1 409116073 TURAWQPIMTXTIX-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(C)cc3)n(-c3ccc(F)cc3)c(=O)c2c1C 409116250 INRIQGZTOIRZFZ-UHFFFAOYSA-N 481.618 5.886 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(I)c1OCC 409116802 LTPTYFSZJQDOJB-UHFFFAOYSA-N 489.353 6.493 0 40 JKAB CC1(C)OC(=O)C([C@@H](c2ccccc2OCc2ccc(Cl)cc2)c2c[nH]c3ccccc23)C(=O)O1 409121798 WOMGIFMRWUFGBQ-DEOSSOPVSA-N 489.955 5.985 0 40 JKAB COCCN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 409132153 LMHVSIBNJWYQLO-HYARGMPZSA-N 498.398 5.864 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409171861 CJCFSFRXISXJHU-ZAUZBPKXSA-N 458.989 6.897 0 40 JKAB CCOc1cc(C(=S)N2CCc3ccccc3C2)ccc1OCCOc1ccccc1Cl 409192728 ACUFUZMYLBGBEE-UHFFFAOYSA-N 468.018 5.930 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(Br)cc2)nc1-c1ccc(Cl)cc1 409193901 HHOZJOVBWGCKEJ-UHFFFAOYSA-N 491.838 6.780 0 40 JKAB Cc1ccc(-c2sc(NC(=O)CCC(=O)c3ccc(C)cc3C)nc2-c2ccccc2)cc1 409194524 MTYFRYUPDAYHFR-UHFFFAOYSA-N 454.595 7.004 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OCc1ccc(Cl)cc1 409197491 GVXZZHFLIJWHQA-SRZZPIQSSA-N 468.336 6.234 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409234084 YVJUZMAWQSEEAQ-FYJGNVAPSA-N 450.922 5.384 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@@H](c2c(Cl)cccc2Cl)N1c1ccccc1 409334382 XGJKSJGTNMDPSP-AREMUKBSSA-N 459.376 7.359 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCOc3ccccc3)CC(=O)O)ccc2O1 585267657 RXBWDSZYJGQYBQ-MHZLTWQESA-N 497.950 5.021 0 40 JKAB Cc1nc(/C=C/C(=O)N2CCC(c3cc4ccccc4c(Nc4nccs4)n3)CC2)cs1 585291122 KYVCATIOXZHJLJ-VOTSOKGWSA-N 461.616 5.619 0 40 JKAB COc1ccc2nc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)sc2c1 643551895 OTDJNHHRBFIEKY-UHFFFAOYSA-N 458.461 6.431 0 40 JKAB Cc1onc(-c2ccncc2)c1C(=O)N1CCCCCOc2ccccc2Oc2ncccc2C1 643562702 MNVVLTUZAKWSCX-UHFFFAOYSA-N 470.529 5.437 0 40 JKAB CCCC[C@H](CC)Cn1[nH]c2c(-c3cccs3)c3[nH]s[nH]c3c(-c3cccs3)c2[nH]1 1776010958 LFYQLFDJCJQDAK-AWEZNQCLSA-N 457.694 7.966 0 40 JKAB CSc1ccccc1NC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 848736 VOWQRPOPROPIRN-UHFFFAOYSA-N 462.884 6.043 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=S)Nc2ccccc2OC)cc1 884059 HDSDPQVTLRIZED-UHFFFAOYSA-N 473.598 5.253 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC3CCCCC3)cc2c1 1224464 FSQFTPLRQLUDMV-UHFFFAOYSA-N 477.630 5.083 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccccc2OC)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 1327056 YDTMGOZFVNAPMC-UHFFFAOYSA-N 471.557 5.396 0 40 JKAB CCOc1ccccc1OCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1744490 CXDIQSWZPPPOAL-UHFFFAOYSA-N 462.977 6.365 0 40 JKAB Cc1cccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3)nc3sc4c(c3c2=O)CCCC4)c1 1887992 GHRMLPCACQDKOI-QGZVFWFLSA-N 475.639 5.754 0 40 JKAB COc1ccccc1-c1c(-c2ccc(OCc3ccc(C)cc3)cc2O)ncnc1C(F)(F)F 2339870 MMWKELBDGMDHCJ-UHFFFAOYSA-N 466.459 6.431 0 40 JKAB biogenic CN(C)c1ccc([P@@](=O)(OCc2ccccc2)[C@@H](O)c2ccc(Cl)cc2Cl)cc1 2380166 FXJXHRFXWLVXFH-KPURRNSFSA-N 450.302 5.871 0 40 JKAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)/C(Cl)=C(\Cl)C(Cl)=C(Cl)Cl 2387968 NAXWTUICFGCIKX-PKNBQFBNSA-N 472.539 5.476 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2-c2ccc(Cl)cc2)cc1 2454082 COSNNEYAIUTNKD-UHFFFAOYSA-N 477.033 6.750 0 40 JKAB COc1ccc(-c2cnc(-c3ccc(-c4ccccc4Br)o3)c3[nH]c4ccccc4c23)cc1 2627781 JXESHANGJPSOCD-UHFFFAOYSA-N 495.376 8.081 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2cccs2)oc1SCc1ccccc1Cl 2721784 BDZIUOCJOZPGOA-UHFFFAOYSA-N 482.435 6.835 0 40 JKAB CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(-c2cccc(OCC)c2)nc2ccccc12 2753588 HGXYCIJSRWNHFQ-UHFFFAOYSA-N 474.582 6.353 0 40 JKAB O=C(COC(=O)c1cccc(-c2cccc(C(=O)OCC(=O)c3ccccc3)c2)c1)c1ccccc1 2775834 SGCZLEXNALGEON-UHFFFAOYSA-N 478.500 5.433 0 40 JKAB COc1ccccc1N1CCN(c2ncnc3scc(-c4ccc(Br)cc4)c23)CC1 2889069 DHIPDUQIVYJGIB-UHFFFAOYSA-N 481.419 5.456 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cccc(I)c1 3205768 SATGWVZEVLOUEA-UHFFFAOYSA-N 467.262 5.317 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc(C)c1C 3337831 JCVRVFAEIFRAHM-UHFFFAOYSA-N 488.565 5.552 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)c(C)c2)cc1 3340618 SLYBWMDZGKURNR-HXUWFJFHSA-N 464.631 5.647 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c(C)n1CC(F)(F)F 3416902 LLHXZBDADGCAKV-UHFFFAOYSA-N 474.508 5.542 0 40 JKAB O=c1[nH]c(SCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)nc2sc3c(c12)CCCC3 3420668 DGMGOVWBYMOAPS-XMMPIXPASA-N 480.586 5.903 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 3440023 FERHBAQTDPPBQO-UHFFFAOYSA-N 450.494 5.438 0 40 JKAB C[C@H](Oc1ccccc1F)C(=O)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3655471 BWDUTERTNOZKMZ-AWEZNQCLSA-N 482.305 5.971 0 40 JKAB FC(F)(F)c1cccc(Oc2cc(Oc3cccc(C(F)(F)F)c3)nc(-c3ccccc3)n2)c1 4106085 VYAYYZBPSSNOII-UHFFFAOYSA-N 476.376 7.766 0 40 JKAB CCCC[C@H](CC)COC(=O)C[C@@H](C(=O)OC[C@@H](CC)CCCC)P(=O)(OCC)OCC 4428656 AFEXHLCFNWEGEY-FKBYEOEOSA-N 478.607 6.530 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3cccc(C)c3)cc2c1 6442473 INNSYNFIBSOLFC-UHFFFAOYSA-N 461.562 5.383 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C(C)(C)C)C4)c1 6600674 AGUPQUZBUKMHJK-INIZCTEOSA-N 499.702 6.371 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 8453957 BNCLUKHSEJVMNQ-QWHCGFSZSA-N 468.358 5.504 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2SCC(=O)c2ccccc2)cc1 8591700 BQWSSYIFRMIDOY-UHFFFAOYSA-N 467.543 5.597 0 40 JKAB aggregator CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2cc(C)ccc2C)CC1=O 8606507 RFJBQDLSPKQFMX-XMMPIXPASA-N 497.639 6.432 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(OC)cc3)CC2=O)cc1 8606603 SZKOYBBGXJSJTO-NRFANRHFSA-N 485.584 5.433 0 40 JKAB O=C([C@H](Sc1nnc(-c2ccccc2Br)o1)c1ccccc1)N1CCCCC1 8704843 FMIWQZRICDRVLC-GOSISDBHSA-N 458.381 5.345 0 40 JKAB COc1ccc(-c2csc(N3N=C(c4ccc(C)cc4)C[C@@]3(O)C(F)(F)C(F)F)n2)cc1 8750695 GJFCXECMRNLCOI-OAQYLSRUSA-N 465.472 5.331 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3)nc2c1 8831943 IVUIUCNIFVNOIG-UHFFFAOYSA-N 454.570 7.177 0 40 JKAB CCCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)nnc1-c1ccncc1 8861610 KGEIFRJLLPWYKU-QFIPXVFZSA-N 486.601 5.122 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1 8904471 LTAVBYXBLDURDA-UHFFFAOYSA-N 478.420 5.094 0 40 JKAB CC(C)c1ccccc1-n1c(CS(=O)(=O)c2ccc(Cl)cc2)nc2cc(Cl)ccc2c1=O 8925797 GCZRIYAMQNAYNS-UHFFFAOYSA-N 487.408 5.790 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)o1 8965707 SIDRVXSTVYZOOH-INIZCTEOSA-N 477.517 5.576 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1 9063977 RMJKAQQZRQEBQX-UHFFFAOYSA-N 458.587 5.700 0 40 JKAB COc1cc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccc(Cl)cc1 9088661 LKAXSKHNMDRDJN-ZJYVBTJHSA-N 474.988 5.565 0 40 JKAB COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1nc2ccc(C)cc2s1)C(F)(F)F 9111293 CVTOQKCXXFWZIT-GOSISDBHSA-N 492.306 5.185 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Br)c1)N(c1cccc(C)n1)C3=O 9161271 KJNAJSWOGJDHPV-OAQYLSRUSA-N 461.315 5.317 0 40 JKAB N=C1S[C@@H](Cc2ccc(Br)cc2)C(=O)N1c1ncc(Cc2ccc(Cl)cc2)s1 9165449 BXKZLBWDTJECLH-KRWDZBQOSA-N 492.851 5.776 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(Cc3cccs3)n2-c2ccccc2)c1C 9207268 QMNKFWCSBJGVNM-QGZVFWFLSA-N 464.616 5.431 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)c1cc(Cl)sc1Cl 9217683 UWFWMEXLGMZCKC-UHFFFAOYSA-N 474.822 6.189 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3ccccc3Cl)n2)cc1Br 9319102 CUGDXFIIXLSDAK-UHFFFAOYSA-N 482.812 5.361 0 40 JKAB O=C(Cn1ccn2nc(-c3ccc(Cl)cc3)cc2c1=O)Nc1ccc(OCc2ccccc2)cc1 9327610 AQLUCRCZQPALNV-UHFFFAOYSA-N 484.943 5.034 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 9424226 GZDUMZKBMZQIHH-GHTZIAJQSA-N 457.418 6.475 0 40 JKAB CC(C)C[C@H](C(=O)OCC(=O)C(C)(C)C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 9425806 IOSJZOHHYXFNLH-SECBINFHSA-N 497.202 5.469 0 40 JKAB COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@]3(c3ccccc3)C2=O)c1 9428547 SOTFIHHJHUBBKJ-FEVNIDIWSA-N 476.532 5.068 0 40 JKAB CCOc1ccc(-c2cc(OC(=O)c3oc4cc(C)ccc4c3C)cc3sc(=O)oc23)cc1 9430756 FWEAXTNXTHKXCB-UHFFFAOYSA-N 460.507 6.502 0 40 JKAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1nc(-c2ccc(F)c(F)c2)cs1 9464266 YONJLCYEHDWEDK-UHFFFAOYSA-N 475.571 5.283 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1ccc(C(C)(C)C)cc1 9499754 HOLJGNCPSVDQDY-UHFFFAOYSA-N 457.043 6.264 0 40 JKAB CC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)c1 9509360 QIPBMLUKANCZMP-UHFFFAOYSA-N 477.369 5.273 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccccc3F)n2C2CC2)c2ccccc2)c1 9512375 ZWYIFOQKTBFMEH-QHCPKHFHSA-N 474.561 5.900 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3F)nnc2-c2ccccc2)cc1 9562186 AGNLAJBGHMMFCP-UHFFFAOYSA-N 468.941 5.466 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 9592342 NQTMSVYUOLPLFD-UHFFFAOYSA-N 487.006 5.818 0 40 JKAB O=C(CCCc1nc2ccccc2s1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 9634344 HNEGBTFIANWWRG-UHFFFAOYSA-N 452.967 5.514 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)nnc1-c1cccs1 9647548 CPGXQJZWCYFURM-LJQANCHMSA-N 462.600 5.286 0 40 JKAB CCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(=O)c3ccccc3C)n2)cc1 9948658 TWCZATWCHJNEDT-UHFFFAOYSA-N 485.588 5.297 0 40 JKAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccccc1SCc1ccsc1 9954366 QYCVZOZWXKICCM-UHFFFAOYSA-N 460.628 6.278 0 40 JKAB COc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 9963711 IEZQFIJOAUOPFH-UHFFFAOYSA-N 478.398 5.003 0 40 JKAB Cc1cc(CSc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)no1 9995994 IELPNORNEDNKNP-UHFFFAOYSA-N 499.658 5.481 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cccc(NC(=O)C(C)C)c1 10035136 ZOKNXZXVDCHIIE-BQYQJAHWSA-N 496.199 5.467 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)s1 10037265 JYHLXBNBUICKHD-INIZCTEOSA-N 497.627 5.415 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Br)cc2)cc1Cl 10119213 UCGOHQARYSGRJQ-UHFFFAOYSA-N 483.749 5.852 0 40 JKAB Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12 10187712 MXTONRWDVPALGA-UHFFFAOYSA-N 490.972 5.154 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4ccccc4)oc3C)nnc2-c2ccncc2)cc1 12478420 VZCKSAZDQGGRJW-UHFFFAOYSA-N 469.570 5.984 0 40 JKAB COc1ccccc1[C@@H]1c2sc(=O)n(-c3ccccc3)c2SC[C@@H]1C(=O)Nc1ccccc1 12861700 KTWWCPCFVCCOIK-UNMCSNQZSA-N 474.607 5.400 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1csc(-c2ccccc2)n1)OCc1ccccc1 13098430 FFOXDIMQOICWHC-DEOSSOPVSA-N 472.566 5.391 0 40 JKAB Cc1ccccc1COc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3C)cc2)cc1 13147967 NTYCBZXUFSEKFA-UHFFFAOYSA-N 458.579 6.294 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2Cl)cc1 13497736 YLQWPNDLXXEXAV-SANMLTNESA-N 497.060 5.782 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(F)c2)c1 13497970 IFWNAUHZEVFWLN-VWLOTQADSA-N 466.578 5.272 0 40 JKAB COc1cc(OC)cc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498109 DJEXBEZZRNDKDB-AREMUKBSSA-N 496.604 5.280 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1 13498246 FMROPZMGAOICAF-VWLOTQADSA-N 450.579 5.571 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1 13498318 PNKHRPRZQQYXEI-SANMLTNESA-N 462.615 5.441 0 40 JKAB Cc1cc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498869 JWGPGPRRYSJHMU-MHZLTWQESA-N 484.648 5.646 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499479 IYNCSRJYKCUWFS-AREMUKBSSA-N 476.669 5.923 0 40 JKAB Cc1cccc2cc([C@H](c3nnnn3C(C)C)N(CCc3ccccc3)Cc3cccs3)c(=O)[nH]c12 13503391 KQKQLPLSLBOBIA-AREMUKBSSA-N 498.656 5.300 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1OC 13616501 ORPYWXMSKAQZED-OFVILXPXSA-N 479.374 6.017 0 40 JKAB CCCCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13679372 LRCSXMLLEIKLFN-DEOSSOPVSA-N 485.005 5.278 0 40 JKAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 13768984 LDXVWFULKHKEMT-UKDVSSAZSA-N 493.431 5.317 0 40 JKAB CS(=O)(=O)c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccco3)n2)cc1 14227107 OIPJYZHZJXNROX-SFHVURJKSA-N 455.586 5.224 0 40 JKAB COc1ccc(C(=O)O)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1 14274521 CLYHDIRYZDAJEZ-JXMROGBWSA-N 491.352 5.487 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccc(Cl)cc2Cl)cc2ccccc2c1Br 14274819 SRLDWRUFGCEQPK-UHFFFAOYSA-N 484.202 6.045 0 40 JKAB CCCCc1ccc(NC(=O)CN(C2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 14361020 AWMJOVVIQWSZMZ-UHFFFAOYSA-N 477.070 6.035 0 40 JKAB CCN(CC)c1ccc(NC(=O)/C=C/c2cccs2)cc1S(=O)(=O)Nc1ccc(OC)cc1 14361333 PPRHGWJUFSEMSC-FYWRMAATSA-N 485.631 5.056 0 40 JKAB O=C(Cc1csc(-c2ccccn2)n1)Nc1ccc(-c2nc3ccccc3n2C(F)F)cc1 14802049 YHUBNVBRGCATMJ-UHFFFAOYSA-N 461.497 5.798 0 40 JKAB COc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(F)cc2)cc1OC 16227410 XGVZWPDUEZIONP-UHFFFAOYSA-N 474.370 5.517 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(c2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)CC1 16347236 CAVDRGANJFHXQX-UHFFFAOYSA-N 473.448 5.110 0 40 JKAB O=C(O[C@@H](C(=O)c1ccc(Cl)cc1)c1ccccc1)c1cccc(I)c1 16477196 MODHKATYPANTEL-HXUWFJFHSA-N 476.697 5.726 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2cccc(-c3nc4cc([C@@H](C)CC)ccc4o3)c2)cc1 16638290 POGLRJXCOCSUJD-NRFANRHFSA-N 470.613 8.220 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1Cl 16675642 JIVWCXVJEPEHHK-KWUUDPFMSA-N 451.953 6.072 0 40 JKAB Clc1ccccc1[C@@H]1CC(c2ccc(I)cc2)=NN1c1ccccc1 16740860 JOXOTCOULDKIDC-NRFANRHFSA-N 458.730 6.300 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc(Oc5ccccc5)cc4)c23)cc1 16755607 OFQYMMWPUZQIOX-UHFFFAOYSA-N 483.618 7.190 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)s4)=NN23)c1 16758686 OBSCJLPCEMHXPS-KNQAVFIVSA-N 455.377 6.070 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)cc1 16841186 HAPXCDMHEQNQLS-UHFFFAOYSA-N 452.539 5.483 0 40 JKAB Cc1ccc(-c2cnoc2NC(=O)CSc2nc(O)cc(-c3ccc(Cl)cc3)n2)cc1 16841398 JAXFODNRBSVKRG-UHFFFAOYSA-N 452.923 5.197 0 40 JKAB CCOC(=O)c1ccc(NC(=O)[C@H](C)n2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1 16894571 YYCPOOCWDJHUQC-AWEZNQCLSA-N 481.961 5.155 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)c(Cl)c1)c1cc(Cl)ccc1Cl 17209047 LSSFBLRAECXLIP-UHFFFAOYSA-N 497.766 6.274 0 40 JKAB COc1ccc(NC(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1Cl 18185206 KZZYOWROBNUNAC-UHFFFAOYSA-N 453.951 5.124 0 40 JKAB COc1ccc(Cl)cc1-c1n[nH]c(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)n1 19929211 NKFKYVGAHYFRSO-UHFFFAOYSA-N 468.753 5.783 0 40 JKAB O=C(c1cnc2c(c1)c(-c1ccc(Br)cc1)nn2-c1ccccc1)c1ccccc1O 20095035 PUMPTZXWIDUKNZ-UHFFFAOYSA-N 470.326 5.787 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(CSc2ccc(Cl)cc2)cc1 20244231 DUXFTLFGMNRUOX-UHFFFAOYSA-N 466.990 5.357 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1C 20448492 OIIVUXLVNNUASH-KRWDZBQOSA-N 454.979 5.349 0 40 JKAB Cc1ccccc1NC(=O)[C@H](C)SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12 21937426 JPIAXEIRIAZYIW-HTAPYJJXSA-N 454.555 5.087 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1cccc(Cl)c1 22564899 CFWUOOSTOCGAGB-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB COc1cccc(Cn2nc(-c3ccc(OC)c(OC)c3)cc2-c2ccc(OC)c(OC)c2)c1 22567986 UIVQYGPCESGRCJ-UHFFFAOYSA-N 460.530 5.308 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc(-c2nc3ccccc3o2)c1O 22745887 HORNKNOIMQDVHM-UHFFFAOYSA-N 487.968 6.442 0 40 JKAB O=C(c1ccc(F)cc1F)N1CCC(C(=O)N(Cc2cccs2)Cc2cccs2)CC1 24466053 AGZQBSFOGWEOLC-UHFFFAOYSA-N 460.571 5.169 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24612993 AZECXMWIELYBPI-UHFFFAOYSA-N 498.645 5.299 0 40 JKAB CCCOP(=O)(OCCC)[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 26780102 HRYOIBAJDKGZJK-IBGZPJMESA-N 458.417 6.572 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5ccccc5c4)ccc3o2)cc1C 32116431 YXYKAHLNWKMLMU-UHFFFAOYSA-N 451.551 6.392 0 40 JKAB CCOc1ccc(C(=O)Nc2c(C)nn(COc3ccc(Cl)cc3Cl)c2C)cc1OCC 32609881 DUWQTTFKXOZPEO-UHFFFAOYSA-N 478.376 5.893 0 40 JKAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1oc2ccc(F)cc2c1-c1cnn(-c2ccccc2)c1 32913484 KCOTUHLQJYECJC-UHFFFAOYSA-N 480.499 5.804 0 40 JKAB CCCc1c(C(=O)Nc2ccc(OCC)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026833 UZNVYISBODVAGV-UHFFFAOYSA-N 467.529 5.679 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4ccc(Cl)cc4F)nc23)cc1 33262630 AVPQLSBDWYEYPC-UHFFFAOYSA-N 473.982 5.494 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1 33417692 JIAUNDCAVWMITD-XKZIYDEJSA-N 477.383 5.107 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1cccc2ccccc12 33731092 ZTTXOXXNFHHFMA-UHFFFAOYSA-N 466.946 5.312 0 40 JKAB Cc1cc(C)c2cc(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 33937253 KAJRDQYTUXNHJB-ZEQKJWHPSA-N 492.668 5.015 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3ccc(Cl)cc3C)n2)cc1Br 34967301 FLXMLUXLJLLWFP-UHFFFAOYSA-N 467.772 5.561 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2Cl)c(NC(=O)c2cc(C)no2)c1 36783930 IZNATTGTVNFPPP-UHFFFAOYSA-N 498.388 5.365 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 44847774 JOYOGGMWDOVUOM-HSZRJFAPSA-N 496.991 5.126 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2nc(-c3ccc(C)cc3)oc2C)c2ccccc2OC)cc1 48989782 JQZFSDHENJKXJU-UHFFFAOYSA-N 478.570 5.371 0 40 JKAB O=C(Nc1ccc(Cn2cnc(C(=O)NCc3ccccc3Cl)c2)cc1)c1ccc(Cl)cc1 49421872 FBFRFUVQZWLTQO-UHFFFAOYSA-N 479.367 5.421 0 40 JKAB CCC(=O)N1c2ccccc2[C@@H](N(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc2)C[C@@H]1C 54313840 NTOKLNOFSANHCR-OUTSHDOLSA-N 496.655 5.118 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)c(C)c1 57428664 HGEXXTSJLAZASH-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cc(F)ccc3F)nc3ccsc3c2=O)c1 57488291 VAOFPRJTXLXHCQ-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N(C)Cc1ccccc1N1CCCC1 59420065 MUUMSGOEPNEJSQ-UHFFFAOYSA-N 467.411 5.124 0 40 JKAB Nc1c(Br)cc2nc(-c3cccc4c(Cl)cccc34)oc2c1Br 70461318 CDEHQAUBBMHOIY-UHFFFAOYSA-N 452.533 6.409 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CN6C(C)=O)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 70673051 CUIHFVBXGFUGAP-KFQJCUQPSA-N 497.720 6.117 0 40 JKAB biogenic CC(=O)[C@]1(O)CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C 87493093 NSQQMZRUOOXBOU-BTISQGDLSA-N 498.748 7.049 0 40 JKAB O=c1[nH]c(CN2CCN(c3cccc(Cl)c3)CC2)nc2scc(-c3ccc(Cl)cc3)c12 95949723 KHKOPEMNQLIHCR-UHFFFAOYSA-N 471.413 5.281 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1cccc(I)c1)c1ccccc1 100448927 NWEOLGJXJDJEJQ-HNNXBMFYSA-N 470.310 5.035 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1OC 101132980 BIKJDPZMJZZOFU-XRHLQHRESA-N 458.514 5.867 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)[nH]c2-c2ccc(C)cc2)cc1 102237929 GFHYRGMBIRMUTK-TZYAJKAJSA-N 459.659 6.394 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OCc5ccccc5)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 102756401 PQWOEEQMSCRUAP-ZGIBFIJWSA-N 490.559 5.625 0 40 JKAB NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12 106179971 CAVBLZMNWJPVQT-YYWHXJBOSA-N 455.587 5.043 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(F)cc1 106709125 HSRSWKGZTFMVTC-MYYYXRDXSA-N 477.557 6.348 0 40 JKAB O=C(O)c1ccccc1-c1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)o1 106716957 XMQOBVAEJHBELH-GRSHGNNSSA-N 474.321 6.188 0 40 JKAB COc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@@]2(C)c3c(sc4ncn(CCc5ccco5)c(=O)c34)C[C@H]12 108238975 RBHRLCFHKQSZOZ-UJUOIFIWSA-N 486.637 5.872 0 40 JKAB C[C@@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc[nH]1 108823453 LGUVWFPADBSLJV-XSLAGTTESA-N 454.571 5.297 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 222556527 FFWDMMNHHVYTCZ-HSZRJFAPSA-N 461.071 5.522 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1OCC 222815630 KNUVGMNTPIHOHU-LJQANCHMSA-N 489.056 5.402 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 223020922 HGCOJUKKAWYUKH-HNNXBMFYSA-N 485.452 5.698 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1 223091003 HQWBYDVJGSSFCU-DLBZAZTESA-N 495.458 5.153 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 223227278 YIIXZDARBUJPCV-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 223265260 ARUVNDRARZTROR-UHFFFAOYSA-N 485.049 5.812 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1Cc1cccnc1 223471152 NRTBQTQZXPSKRQ-GOTSBHOMSA-N 490.430 5.203 0 40 JKAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223668797 RBJXRUZQCNMZEB-SFTDATJTSA-N 476.385 5.184 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223736764 VFYFNLPBCINCIQ-GDLZYMKVSA-N 470.657 6.241 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 223896722 AUDOSYSSUCOMES-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c2ccccc2O1 223973101 KQZKTKDSGHLKCP-VWLOTQADSA-N 492.641 5.465 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1cccc(Cl)c1 224492464 XVJPLXYOKCFLMQ-UHFFFAOYSA-N 468.956 5.419 0 40 JKAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc3c4c(cccc24)CC3)S1(=O)=O 224571112 PCCMJFBLMUVQLM-UHFFFAOYSA-N 480.589 5.506 0 40 JKAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1Sc1ccccc1 224589805 HOTKJRCJEPMGIK-QFIPXVFZSA-N 470.616 5.030 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1Cl 224620133 CAJQFVNVASMCOG-DNQXCXABSA-N 461.974 6.186 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccccc1C(F)(F)F 224783144 CTTZWARTLSKCDJ-UHFFFAOYSA-N 476.520 5.142 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224788411 JCRKWZMSKQUYRJ-GDLZYMKVSA-N 498.667 5.888 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)c(OC)c1 224815011 JRCCJXBYJPERQL-DQEYMECFSA-N 474.561 5.206 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224836507 ZZDQYPKBECQGMS-NDEPHWFRSA-N 472.629 5.155 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224881201 JJDAYINDLTVWHI-UHFFFAOYSA-N 470.856 5.292 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 224935332 USOBQEWYHITROD-KRWDZBQOSA-N 481.420 5.105 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)c2ccc(C)cc2C)cc1 224943900 MWUXEJGBSKLESE-UHFFFAOYSA-N 491.657 5.436 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225128135 PBSLFJYWIGVRGU-LJQANCHMSA-N 489.081 5.448 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225157951 XVYAYZMSVYHTKI-VWLOTQADSA-N 485.628 5.222 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 225202966 GTPJJOFNMCKQQY-JLPGSUDCSA-N 454.551 5.418 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 225299747 OFXGFVYADFTYRX-QHCPKHFHSA-N 495.422 5.768 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 225306494 LQKMAHDPRTVCQK-LJAQVGFWSA-N 486.656 5.710 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 225351343 RUEURAGRTKIFGP-IZZNHLLZSA-N 472.589 5.976 0 40 JKAB Cc1ccc2c(c1)[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C)CC(C)(C)O2 225492368 GXDLWCLDWZWZPA-UAPYWLNTSA-N 460.599 5.554 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 225528605 HIHROQLXAGLWAA-WIOPSUGQSA-N 454.680 5.567 0 40 JKAB CC(C)CCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2ccccc2c1=O 225535635 CTHINLXHIBZWDK-UHFFFAOYSA-N 485.407 5.547 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225576858 IVCVLWSALDLRFV-BWKNWUBXSA-N 452.639 5.393 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 225608520 BCJLGZZDXWWGIV-XMSQKQJNSA-N 475.029 5.012 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 225633103 ZOWOEAKEAAICNU-WMZHIEFXSA-N 459.030 5.366 0 40 JKAB CN(c1ccc(CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225987468 SFZXRCHBZDVQRD-UHFFFAOYSA-N 483.804 5.653 0 40 JKAB CC(C)C(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(Br)ccc2O)C1 257250913 JONSNMKQJUBZRI-TUNNFDKTSA-N 466.803 5.932 0 40 JKAB COc1ccccc1CN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)cc1)O2 257255912 KJJUQIBVKJNOLI-HHHXNRCGSA-N 479.960 5.012 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cnc3ccccc3c1)C2)C1(c2cccc(F)c2)CCOCC1 257300765 RVPFTSWIWCPVBP-UIOOFZCWSA-N 458.577 5.434 0 40 JKAB CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCCN2CCCC[C@H]2C)cc1 260816879 RNOBHPGEUOBCDL-XMMPIXPASA-N 460.703 6.526 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C)cc2)cc1Cl 408554924 VOZAJPOTXJELDI-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1 408580143 QGDHKTNCUCZCGB-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C(=O)c3c(-c4ccc(Cl)cc4)cc4ccccn34)ccc21 408636155 MAMUXEQEOCRCLV-UHFFFAOYSA-N 491.978 7.209 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cccc4ccccc34)cc2)cc1C 408647491 TZNRUAQCZPDPHP-UHFFFAOYSA-N 496.563 6.150 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(C(=O)Nc4ccccc4)c3)C(=O)[C@@H]2C1 408689701 ZDFBCMOICHDQQG-LADGPHEKSA-N 479.536 5.037 0 40 JKAB Cc1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccc(Br)cc2)cc1Cl 408692073 CTTSEALKTWCRII-UHFFFAOYSA-N 481.781 5.589 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408694956 LIEVSHBRXFBWAX-LJQANCHMSA-N 497.375 5.729 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(F)cc2)cc1Cl 408696448 BNRVJGBHEUYHDE-UHFFFAOYSA-N 499.771 6.358 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccccc3C)n2)c1 408696815 CCUFAGDAHTVMJD-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(F)cc2)c(C)c1 408697903 MMWDRWTWHJFQRV-UHFFFAOYSA-N 479.353 6.013 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3C)nc2-c2ccc(Br)cc2)cc1Cl 408699730 YVSNGXQWYGVAJS-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704028 IPDRIXUXROKMJT-QHCPKHFHSA-N 491.827 6.673 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2s1 408750896 TUWOAHSWSRERFW-ZWKOTPCHSA-N 497.642 5.473 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)Nc2ccccc2)cc1 408787400 ZISIOIIUXOWZAO-UHFFFAOYSA-N 491.012 6.296 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 408923465 YAUJBABUTZMXQW-UHFFFAOYSA-N 476.066 8.177 0 40 JKAB Cc1cccc(NC(=O)Cn2cc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)c1 408932924 FTECTTKHBWLFIT-OYKKKHCWSA-N 498.970 5.335 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(C)C 408996792 AQTSKCHTLWREOM-DEOSSOPVSA-N 450.966 5.260 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc3)C(=O)O2)cc1 409009073 UPZOHGWVTNXGME-BWAHOGKJSA-N 469.537 5.947 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 409009427 FPPKENOOFGNKDK-MDBUFAAASA-N 493.940 5.055 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O 409058125 RMPAQZIQXZCYKI-RQZCQDPDSA-N 484.332 5.311 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)Cc2ccc(Cl)cc2)cc1 409087336 SXZXXRFZPYLHMU-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC(C)C)c(Cl)c3)C2=O)cc1 409100330 VFUSREWGHZNRHE-UDWIEESQSA-N 474.966 5.201 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409110750 GKZCGVKJMMWEDU-UHFFFAOYSA-N 466.386 5.999 0 40 JKAB Cc1ccccc1NCc1cc(Br)ccc1OCc1ccc(Br)cc1 409113256 HFQCWHZTNNHXLJ-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB CCOc1cc(CNc2ccccc2C)cc(Br)c1OCc1cccc2ccccc12 409121953 WCRXATHLAWRBLS-UHFFFAOYSA-N 476.414 7.501 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409179875 OVZVEMFQYZINKZ-YTNBGDRUSA-N 477.435 7.220 0 40 JKAB Cc1sc(NC(=O)CCC(=O)c2ccc(C(C)C)cc2)nc1-c1ccc(Cl)c(Cl)c1 409203256 XFICWUDQYDZKQA-UHFFFAOYSA-N 461.414 7.150 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O 409237169 HXAWNDIAVAAFSP-WOJGMQOQSA-N 496.368 5.343 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccc(Br)cc4)cc3)C2=O)cc1 409237672 KTPKHPJNWRYJRU-OEAKJJBVSA-N 477.358 5.429 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C(=O)N1c1cccc(Cl)c1 409354913 AMCSZLSSMVUOOD-AUEPDCJTSA-N 497.378 7.376 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1C 409359641 NFJIBQDZHVSQAU-UHFFFAOYSA-N 491.798 5.683 0 40 JKAB CCOc1cc(C)c(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1C(C)C 409384112 BDJZYMRRFZRXQU-OYKKKHCWSA-N 478.614 5.138 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)Nc1cccc(C)c1C 409410672 ZOQJZROKSSDLBW-UHFFFAOYSA-N 496.938 6.337 0 40 JKAB COc1ccc(-c2ccc(C(=O)O)c(COc3cccc(Cl)c3)n2)c(OCc2ccccc2)c1 585265297 IEMHPIITRPFZIR-UHFFFAOYSA-N 475.928 6.267 0 40 JKAB CN1CCCCN(C(=O)CCC2CCCC2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643560822 BSOLDDGNUONTRK-RUZDIDTESA-N 462.634 5.342 0 40 JKAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC(C)(C)C)Cc3ccccc31)N2Cc1nccs1 643577612 CGMISHHFXFGTCJ-PKTZIBPZSA-N 482.694 5.088 0 40 JKAB CC(C)Oc1ccc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@H]3c3ccccc3)CC2)cc1 2037978511 ZLONZJLWCADYSH-WJOKGBTCSA-N 497.683 6.186 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)c1 707580 LEAVJJXUZVDQSX-UHFFFAOYSA-N 493.610 5.605 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)cc1 837144 UINGIWLYYDZKDE-UHFFFAOYSA-N 452.304 5.050 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nnc([C@@H]3CCCO3)s2)ccc1OCc1ccc(Cl)cc1 938662 DWIGHQGUDXIUQV-SSVWKNEZSA-N 471.966 5.283 0 40 JKAB Cc1cc(C)cc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccccn2)c1 1336206 JNESNCKCAXKENC-SANMLTNESA-N 461.631 5.526 0 40 JKAB Cc1cccc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1 1365088 ZMPOXCDCRSSRJZ-XMMPIXPASA-N 461.631 5.905 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 1374019 OTZKSYCOBVJQNL-HSZRJFAPSA-N 478.666 5.437 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)C[C@H](C)CC5)cc1 1376569 RMDVZUDWYRADOF-CQSZACIVSA-N 493.658 5.521 0 40 JKAB COC(=O)c1cc(C(=O)OC(C)(C)C)c(-c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc12 1704069 IWJQRZBUKMBNKG-UHFFFAOYSA-N 482.529 5.283 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1ncnc2sc3c(c12)CC[C@@H](C)C3 1913471 AAUIRQVCMBLUNL-MRXNPFEDSA-N 453.677 6.794 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc1Br 2051957 PAGUXSQRAWQUHK-UHFFFAOYSA-N 492.156 6.825 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc12 2075178 LHWCJINGDBOXCU-UHFFFAOYSA-N 463.555 5.500 0 40 JKAB COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3Cl)n2)cc1OC 2119476 LESKEPYEDCEBBQ-UHFFFAOYSA-N 485.971 6.026 0 40 JKAB biogenic OC1=NC(=S)S/C1=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 2262338 VRXOTPCTGWTRDB-XQNSMLJCSA-N 473.022 7.794 0 40 JKAB CCc1ccc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2Cc2cccnc2)cc1 2324302 GYNUGSXZZDZUJU-VWLOTQADSA-N 458.949 5.447 0 40 JKAB CSc1nc(N2CCN(C)CC2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CC(C)(C)OC4 2396590 IRPLVYNALRDBAH-UHFFFAOYSA-N 491.686 5.232 0 40 JKAB COc1ccc(-c2c/c(=N\c3nc(-c4ccc(OC)cc4OC)c(C)s3)c3ccccc3o2)cc1 2418785 IDRDGGURTPJZPB-BYNJWEBRSA-N 484.577 6.790 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCC(C)C 2421512 RCVOVWOJDMOBKM-VWLOTQADSA-N 473.525 5.483 0 40 JKAB CCOC(=O)c1oc2cc(OCc3c(F)cccc3Cl)ccc2c(=O)c1-c1ccc(OC)cc1 2448024 AQQNKRZSGPTPPQ-UHFFFAOYSA-N 482.891 6.017 0 40 JKAB biogenic Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)cc12 2629924 ZVKZDIUDNBJALY-UHFFFAOYSA-N 479.320 5.032 0 40 JKAB Cc1sc2ncnc(S[C@H](C)C(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)c2c1C 2643036 WRXDHXKOYZYCLE-LLVKDONJSA-N 495.482 6.858 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 2648447 SWPWVDKIADGLMW-UHFFFAOYSA-N 450.604 5.262 0 40 JKAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(C)c2)cc1 2717623 UKBPZHJYZJZERY-XMMPIXPASA-N 478.614 5.396 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[C@H](C(C)(C)C)C2 2757109 MTGIVFAYTHAEIF-HNNXBMFYSA-N 453.560 5.435 0 40 JKAB CCN(CC)c1ccc(C(=O)NC(=S)Nc2nc(-c3c(C)cc(C)cc3C)cs2)cc1 3188318 XDEYEUNUQLKRHP-UHFFFAOYSA-N 452.649 5.708 0 40 JKAB CC1(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4(C)CCCC4)cc3)cc2)CCCC1 3218732 JPBBEEDXMCGQJW-UHFFFAOYSA-N 468.619 5.557 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1CCc1ccccc1 3221105 SLPRTFOKUWRHTH-UHFFFAOYSA-N 472.614 5.544 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cc12 3233206 IPWURHCDMDNOIY-IQGLISFBSA-N 469.582 5.119 0 40 JKAB C[C@@H](Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)C(=O)Nc1cc(Cl)cc(Cl)c1 3247799 FXBWLVYEXIOHTJ-SECBINFHSA-N 476.863 6.743 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)ccc1Br 3274651 LQJVHZFKFRBJBR-UHFFFAOYSA-N 483.391 5.388 0 40 JKAB COc1ccc(-c2csc(NC(=O)COC(=O)Cc3ccc(-c4ccccc4)cc3)n2)cc1 3278798 KJPULQKTWWNOPO-UHFFFAOYSA-N 458.539 5.210 0 40 JKAB COc1cccc(/C=C/C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1OC 3302494 IOZARJXXIIWRTB-UWHSVAFCSA-N 486.351 5.947 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1CC(C)C)CC[C@@H](C)C3 3325363 DUDCFLIQFACAAK-OAHLLOKOSA-N 455.649 5.278 0 40 JKAB Clc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C2CCCCC2)c(Cl)c1 3428359 MDAHVSQFNVSGQK-UHFFFAOYSA-N 486.428 7.099 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3N2)cc1 3584038 UAULIHHGCKMLQU-WMZOPIPTSA-N 484.400 5.823 0 40 JKAB COc1ccccc1-n1cc(-c2ccccc2)c2c(SCc3c(F)cccc3Cl)ncnc21 3658720 KMWJYILAPPPXTC-UHFFFAOYSA-N 475.976 7.181 0 40 JKAB CC(C)(C)c1ccc2c(c1)[C@@H]1c3ccc(C(C)(C)C)cc3[C@H]2[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 6075551 YDPRTFBCZWYQHW-YVHASNINSA-N 481.611 6.817 0 40 JKAB COc1ccccc1[C@H]1CC(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)=NN1C(C)=O 8432357 DSYUCLMTLMVNFF-RUZDIDTESA-N 469.972 6.570 0 40 JKAB COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1cccs1 8443446 AKAMZWXAZWATRK-ASXFNGKXSA-N 490.507 6.793 0 40 JKAB C[C@H](NC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)c1ccccc1 8444643 XEWLPHULGYTRGJ-FASAQXTFSA-N 493.327 5.797 0 40 JKAB Cc1ccc(OCCCCn2c([C@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1 8754963 WMNWIABFKQTQED-NRFANRHFSA-N 474.004 6.378 0 40 JKAB O=c1c(-c2nc(-c3ccc(Cl)cc3)no2)cc(Cl)cn1Cc1ccc(Cl)cc1Cl 8762410 RERQYAWTETVOQB-UHFFFAOYSA-N 467.139 6.227 0 40 JKAB CCC(CC)C(=O)Nc1ccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1 8782401 QKOWZIQHHGAVNX-UHFFFAOYSA-N 458.971 5.398 0 40 JKAB O=C(Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1)c1ccc(NC(=O)c2cccs2)cc1 8833642 KPXYUFXGFLNXQU-UHFFFAOYSA-N 472.957 6.449 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1 8835540 VMEVIVXDFGAGED-UHFFFAOYSA-N 483.615 5.315 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)cc1OCCC 8867877 NPXQJAWGSPPBQN-LJQANCHMSA-N 481.593 6.152 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)OCC(=O)C(C)(C)C)cc4C3=O)cc2)cc1 8875081 JHTITQBSYZUXAU-UHFFFAOYSA-N 471.509 5.360 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 9064966 ZJFQMVVUSNFECM-UHFFFAOYSA-N 452.004 5.981 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nn(-c3ccc(C)cc3)ccc2=O)cc1 9205985 VFSVPWOYXFHCOZ-UHFFFAOYSA-N 493.519 5.169 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1sc2cc(Cl)ccc2c1Cl 9215772 MOIDQJYUSGMQCB-UHFFFAOYSA-N 455.391 7.737 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1 9216088 XOPAQOVLXQARNO-HSZRJFAPSA-N 457.493 5.634 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9236951 MIUCIOKSDVFRPJ-WOJBJXKFSA-N 481.503 5.362 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 9284754 XVOYVOKEYLWAEU-AWEZNQCLSA-N 496.869 5.727 0 40 JKAB Cc1cc(C)n(-c2nc(SCc3ccc(Cl)cc3)c3c4c(sc3n2)COC(C)(C)C4)n1 9292055 XLMPEEUPMXZYBX-UHFFFAOYSA-N 471.051 6.291 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3F)C2)cc1OC 9434092 BVZAMTXXTQOZIK-QGZVFWFLSA-N 473.298 5.190 0 40 JKAB CCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(Br)cc3C)c2c1 9445967 KUZSUEYVWJIGPN-UHFFFAOYSA-N 479.805 7.441 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(C)c5)[C@@H](C)C4)ncnc32)cc1 9531119 IRQMQBQGXMHIOB-QHCPKHFHSA-N 489.623 6.120 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(F)c3)n2C2CCCCC2)cc1OC 9539813 PNQZONWSDALGNS-UHFFFAOYSA-N 484.597 5.646 0 40 JKAB Cc1sc2nc(/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)N3CCCC3)[nH]c(=O)c2c1C 9544851 GPIODWIJOUUGDV-XQNSMLJCSA-N 485.609 5.343 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(Cc3cccs3)n2C2CC2)c2ccccc2)c1 9586910 PALZZZAOJGKVJF-XMMPIXPASA-N 474.655 6.354 0 40 JKAB CN(c1ccc(-c2csc(NC(=O)CCc3ccc(-c4ccccc4)o3)n2)cc1)S(C)(=O)=O 9670378 PZJHNHUYJRWYDB-UHFFFAOYSA-N 481.599 5.037 0 40 JKAB O=C(COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1C(=O)c1ccccc1)N1CCCCC1 9781694 YOKHOSBTEGYVFN-SANMLTNESA-N 467.569 5.069 0 40 JKAB COc1ccc(/C=C(/CC(=O)N2CCC[C@@H]2c2cccs2)c2nc3ccccc3s2)cc1OC 9812503 AIDGWBQTRPEHSK-OHUBLEDJSA-N 490.650 6.669 0 40 JKAB COc1ccc(C(C)=O)cc1CC(=O)N(c1cccc(Cl)c1)c1nc2ccccc2s1 9958563 JQVDBEWHUDEXTB-UHFFFAOYSA-N 450.947 6.068 0 40 JKAB Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)COc1ccc(Cl)cc1C 10035186 ZOXWXBKDAPIQSD-UHFFFAOYSA-N 465.962 5.657 0 40 JKAB Cc1cc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)ccc1NS(=O)(=O)c1ccccc1 10112029 XVYAQDUIOKZGGE-IBGZPJMESA-N 450.604 5.584 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](Sc2nnc(Cc3csc(C)n3)o2)c2ccccc2)c1 11104011 QPQIZEJBFVSVGA-OAQYLSRUSA-N 450.589 5.514 0 40 JKAB Cn1/c(=N\C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2ccc3ccccc3c21 11847346 QXIICCOOGHBGFC-BYCLXTJYSA-N 451.576 6.411 0 40 JKAB CCCCCCc1cc2c3c(c(=O)oc2cc1OCc1cc2c(cc1Cl)OCO2)CCCC3 11866669 UYEVRZSAYKOLEA-UHFFFAOYSA-N 468.977 6.756 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(Br)c2)n2nc(-c3ccco3)nc2N1 12377846 OCFFSYWJEULGIL-FQEVSTJZSA-N 476.334 5.228 0 40 JKAB Cc1nc(N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)sc1C(=O)O 12576293 CPHYKHVTMGKAGT-FAMVBUEOSA-N 465.525 6.229 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cccc2c1=O 12746804 CHDXWZMGCXESRO-UHFFFAOYSA-N 470.544 5.256 0 40 JKAB C[C@H](NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1 12817868 BRGWSQIDPGQGAD-KRWDZBQOSA-N 482.993 5.121 0 40 JKAB CC1(C)C[C@@H](NC(=O)c2cccc3ccccc23)C[C@@](C)(CNC(=O)c2cccc3ccccc23)C1 13129280 RJCPESNYZWKYPZ-GPNASLBKSA-N 478.636 6.738 0 40 JKAB Cc1ccc2nc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3C(F)(F)F)c2c1 13388669 PVOPUHDBYZGDPL-UHFFFAOYSA-N 453.489 6.355 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2Cl)c1 13497960 DAXUHSBJBRLDCP-VWLOTQADSA-N 483.033 5.786 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500757 GGBYISCKZMEKBD-VWLOTQADSA-N 486.664 5.473 0 40 JKAB Cc1ccc(C(=O)N2CCc3cc(-c4csc(NC(=O)CN5CCCCCC5)n4)ccc32)cc1 13564975 CVCSORFACAGOGV-UHFFFAOYSA-N 474.630 5.136 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1[C@@H](C)Oc1ccccc1 13850211 LEGXNSVZXQPNKX-GFCCVEGCSA-N 485.824 6.129 0 40 JKAB CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)cc1 14272832 AXABSQBPKWQGRM-UHFFFAOYSA-N 457.578 5.535 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(-c2ccccc2)cc1 14275386 PAKLEFPHZDITTH-UHFFFAOYSA-N 479.630 6.435 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)c3)oc2c1 14277994 FVIXWCJAXMEVIS-XYOKQWHBSA-N 489.358 8.022 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3ncc(Cl)c(Cl)c3Cl)c2C)cc1 15088851 UVBDRCKAGMVNHQ-UHFFFAOYSA-N 495.790 5.751 0 40 JKAB COc1ccc([C@@H]2SCC(=O)N2c2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1OC 15106110 MOFDJFJUXUWVRF-VWLOTQADSA-N 474.607 6.273 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCC[C@@H]3C)sc3c2CC[C@H](C)C3)cc1 15946848 ZLYZFZWAWPZMOA-ROUUACIJSA-N 469.651 5.337 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc([C@@H](CC(C)C)NC(=O)OC(C)(C)C)o1 15975062 PMECRQGELOGGOX-MRXNPFEDSA-N 469.007 5.374 0 40 JKAB COc1ccc(CCNC(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)cc1 16992309 VDQDYJJJRYAULM-UHFFFAOYSA-N 482.656 5.097 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3F)c3ccccc32)cc1C 17052837 ZLFAUVSADOJXDP-UHFFFAOYSA-N 450.535 5.010 0 40 JKAB Cc1cccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3-c2ccccc2)c1 17135414 BXKGELRNLDZTSC-UHFFFAOYSA-N 474.612 6.327 0 40 JKAB CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OCc1cccc2ccccc12 19881909 PWLBDSVINDQDQQ-UHFFFAOYSA-N 484.556 5.472 0 40 JKAB CCOc1ccccc1NC(=O)Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3 19996402 PSSZSBQUSGKIOS-UHFFFAOYSA-N 459.571 5.041 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(CN4CCc5ccccc54)cc3)c2)cc1 20111495 WACZCZNFNRHKMM-UHFFFAOYSA-N 488.631 7.030 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cc(Br)ccc2Cl)CC1 20412514 WMVZDENLDJCEFG-UHFFFAOYSA-N 499.236 5.313 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 20495750 SFORNMSXIQKNDK-VWLOTQADSA-N 464.631 5.383 0 40 JKAB COc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@H]3C)cc2)c1 20572290 UKEICDHDBYKFPJ-MRXNPFEDSA-N 485.606 5.173 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Cl)c4)nc3c2)c(OC)c1 21595492 NCAKBKUTJNCTFN-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB COc1ccc(Cl)cc1NC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 22503925 XUNDZQHOTGSRDT-UHFFFAOYSA-N 477.995 5.196 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cc3ccccc3o2)cc1 22580076 IQHFMFOVJGLIFL-UHFFFAOYSA-N 468.336 6.763 0 40 JKAB O=C(Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1ccc(-c2ccc(Br)cc2)o1 22744999 BPSVZKCINTVWLU-UHFFFAOYSA-N 487.309 5.762 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccc(C)cc4C)cc3)nc2c1 22745670 HRCQMPSXBGRNLQ-SFHVURJKSA-N 487.625 6.517 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@H](C)C3CC3)o2)cc1 23078371 CNVMUIAFCAOKOQ-LJQANCHMSA-N 464.635 5.502 0 40 JKAB COc1ccccc1C1=N/C(=C\c2cn(C)c3ccccc23)C(=O)N1CCc1c[nH]c2ccc(F)cc12 25185797 ZKIUNXCQRPIBEL-YSMPRRRNSA-N 492.554 5.680 0 40 JKAB Cc1nc2cc(C(=O)OCC(=O)Nc3ccccc3-c3ccccc3)ccc2n1-c1ccccc1 25394430 JBJWYVQEOHFJKD-UHFFFAOYSA-N 461.521 5.796 0 40 JKAB O=c1c(Nc2ccc(F)cc2)nnc(SCc2cccc(Br)c2)n1C1CCCCC1 28527562 LMPVZIWYKMRTCU-UHFFFAOYSA-N 489.414 6.081 0 40 JKAB Cc1c(C(=O)N2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)[nH]c2c1C(=O)CCC2 29255576 SIKVVBKNLXFRNU-UHFFFAOYSA-N 468.022 5.182 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)C(Cl)(Cl)Cl 32115451 DBFVXEVVOFQMNE-UHFFFAOYSA-N 485.126 5.610 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)c3ccc(OC)c(Br)c3)sc2c1 32118705 AVUWBOXZLQGUFV-UHFFFAOYSA-N 478.437 5.537 0 40 JKAB O=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1ccc(OCc2ccccc2)cc1 32127905 VEDWMELSONNKOF-UHFFFAOYSA-N 470.528 7.479 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)n2[C@@H]2CCCC[C@H]2C)c1 32858239 DMUPRRXBJXQBNV-XMSQKQJNSA-N 498.674 5.139 0 40 JKAB Cc1cc(NC(=O)CNc2ccc(Cl)cc2NC(=O)c2ccco2)ccc1Br 32932740 XBUOZJKRXKNYBJ-UHFFFAOYSA-N 462.731 5.307 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccccc4F)cc3s2)cc1 33018347 JNLMHOFRRYNVPO-UHFFFAOYSA-N 466.563 6.119 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4ccn(Cc5ccccc5F)n4)c23)cc1 36619069 ZSSIHYZYLBOWPP-UHFFFAOYSA-N 483.503 5.412 0 40 JKAB Cc1c(-c2nc(-c3ccccc3Cl)no2)oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12 38487778 OOAKYRKSUJUCLB-UHFFFAOYSA-N 471.966 5.532 0 40 JKAB COc1ccc(NC(=O)OC(C)(C)C)cc1C(O)c1cc(NC(=O)OC(C)(C)C)ccc1OC 39109059 KNSWXZHFQUPJEU-UHFFFAOYSA-N 474.554 5.480 0 40 JKAB COc1ccc(NC(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)c(OC)c1 39852312 IFLWDYFBTYGXAF-UHFFFAOYSA-N 473.476 5.889 0 40 JKAB CCCCCCN(CCCCCC)c1ccc(/C=N/Nc2nc3ccccc3nc2Cl)cc1 41127786 LZUUGGULHFCHGZ-XHLNEMQHSA-N 466.073 7.696 0 40 JKAB CCOc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 44886131 ZRWGVFYESDHYRZ-UHFFFAOYSA-N 472.994 5.086 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nc3ccccc3c2=O)nc1 49656688 GGFDKKDOQHQDFD-UHFFFAOYSA-N 478.577 5.487 0 40 JKAB Cc1ccc(CSc2nnc(-c3ccco3)o2)c(CSc2nnc(-c3ccco3)o2)c1C 55104058 NHQKKWXJVSOTJI-UHFFFAOYSA-N 466.544 6.174 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 59294280 TZLCIAQTDYRYJK-UHFFFAOYSA-N 469.566 5.485 0 40 JKAB C[C@H](Sc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)C(=O)Nc1nccs1 59489640 JWCFNCHTPVSZEJ-NSHDSACASA-N 458.565 5.264 0 40 JKAB COc1ccc(-c2noc(CN3CCN(c4ncnc5sc(-c6ccccc6)c(C)c45)CC3)n2)cc1 62271376 HCMSGFYPNCVGBE-UHFFFAOYSA-N 498.612 5.048 0 40 JKAB CCc1ccc(-n2nc(-c3nc(-c4ccccc4Br)no3)c3ccccc3c2=O)cc1 64950101 WPZAJDSAASVBFY-UHFFFAOYSA-N 473.330 5.428 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)c(C)c1 64985598 PTACIZQLNRVVCV-VWLOTQADSA-N 492.641 5.504 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCc3ccc(F)c(Cl)c3)nc3ccsc3c2=O)cc1C 67673686 RCANQHCXLUUJAF-UHFFFAOYSA-N 488.009 5.265 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2ccc(N(C(=O)OC(C)(C)C)C3CCC3)nc2)cc1 72215480 DLBNGEHZRKCDIS-HSZRJFAPSA-N 485.650 5.600 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@H]1CCCN1C(=O)OCc1ccccc1)C1CCC1 72215498 ZOXQZISMXTWVJL-JOCHJYFZSA-N 451.567 5.849 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1 72230076 MBRWOZAGTFMXFT-ASSNKEHSSA-N 450.749 6.135 0 40 JKAB Cc1occc1-c1nnc(SCc2csc(Nc3ccccc3)n2)n1Cc1ccccc1 89544251 NJRJDGHOHWUMON-UHFFFAOYSA-N 459.600 6.387 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)cc1 89629726 VTMGRVRTAQWFRB-UHFFFAOYSA-N 465.505 5.814 0 40 JKAB CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 101360692 GEQAKVQGBSMXMJ-UWHLTILDSA-N 469.368 5.124 0 40 JKAB C[C@@H](NC(=O)CSc1ccccc1C(=O)Nc1ccccc1-c1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 102334454 LBMZWRNPCRGOQJ-ZRAZWPEBSA-N 484.665 6.639 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCN(c2ccccc2Cl)CC1 102978756 OMWALZQMTQAELV-WZGNDQMWSA-N 451.836 5.113 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)CC23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)c(Cl)c1 103208785 QRNUBMJUIAMVSE-TUKZGULFSA-N 468.819 5.563 0 40 JKAB CCOC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2)cc1 103591707 JJVXTNLAKYSHRK-VWLOTQADSA-N 451.522 5.972 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1OC(C)=O 106719624 ZVFDOVRJCQSVLP-NVMNQCDNSA-N 452.315 5.164 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2CNc2ccc(Cl)c(Cl)c2)cc1 106974632 OAYIIWGVMIEMBO-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)C(C)C)c1 108918275 WGZUROWFZORHHP-LJQANCHMSA-N 463.434 5.850 0 40 JKAB Nc1c(C(=O)Nc2cccc3ncccc23)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 215673747 WOYQWGHELQIMTR-UHFFFAOYSA-N 470.501 6.426 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(Cl)c1 222685756 JMQKFNXMVRFCGW-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NC(C)(C)C)cc1 222776546 SAZRSJCXOSYUJR-OAQYLSRUSA-N 485.628 5.221 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 222834121 POJYMHWQSAGWLD-XMMPIXPASA-N 485.411 5.067 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)NCc3cccc4ccccc34)cc2)S(C)(=O)=O)cc1C 222844322 XYKNIDSVARCFBR-UHFFFAOYSA-N 472.610 5.353 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 223165943 AFZWIHBKMCSYRC-NDEPHWFRSA-N 480.608 5.303 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 223456094 XOYCCNUKVABSQT-RUZDIDTESA-N 499.051 5.738 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1 223459446 STOHZXVOTQMKHA-IRPSRAIASA-N 470.657 5.791 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 223543218 CCDGWABBDYQEEF-NRFANRHFSA-N 481.489 6.198 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 223818790 YZPJDAMBWCDXTA-QFIPXVFZSA-N 481.489 6.199 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223865580 FGTKJXZVFITCAG-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCC3)c2C)cc1 223970781 PLJIEZQHPIJFAG-IZZNHLLZSA-N 473.646 5.751 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223996315 YOYCKJMYWPHIIG-VSGBNLITSA-N 495.652 5.933 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 224014634 RAADFEJWKMUTNM-GDLZYMKVSA-N 470.657 5.909 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224064085 XNVDLBDTUUTYFF-HSZRJFAPSA-N 459.030 5.102 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 224243236 IRPPPOAIPHUKCP-VWLOTQADSA-N 483.439 5.702 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224253354 LCFWKMKMAWUGEU-SVBPBHIXSA-N 452.627 6.283 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)c1 224377219 SRWBBVMGBZKWOI-LJQANCHMSA-N 479.448 5.487 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 224665565 SCLGGQDPXAKQNT-QGZVFWFLSA-N 463.018 5.188 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccccc1 224791239 QLURPDBSQTVXJE-LJQANCHMSA-N 459.055 5.688 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 224799421 QISZWAREIWNJGN-FQEVSTJZSA-N 485.839 5.605 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)nc1 224862075 VVKYNRUBZIULJX-DHIUTWEWSA-N 461.978 5.112 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224867015 XKPBGFLNNSFMSU-SANMLTNESA-N 493.047 5.500 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224902300 WIBQLZUNVUGHRR-MHZLTWQESA-N 477.048 5.664 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2cccc(C)c2C)cc1 224907659 LGUQYCJCBKYZGB-UHFFFAOYSA-N 477.630 5.046 0 40 JKAB COc1cccc(CN(C(=O)CSCc2cc(C)cc(C)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224932322 JNVCXYZZXAPTEY-JOCHJYFZSA-N 482.690 5.411 0 40 JKAB Fc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)cc1 225054847 DOWIJZTVBKQPTO-FTJBHMTQSA-N 472.589 5.955 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccs2)ccc1NC(=O)C(C)(C)C 225091411 PFOPRDZUBAVGCG-LEWJYISDSA-N 466.632 5.313 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(Cl)c1 225201101 ALSFTZZIAZVHTQ-KRWDZBQOSA-N 491.857 5.511 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225216609 TZJLIQOPQWTWMJ-QHCPKHFHSA-N 452.982 5.206 0 40 JKAB C[C@@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)C1 225577713 YGZYJFSMWQWBRV-OAQYLSRUSA-N 471.041 5.528 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1Cl 225725726 OEKIONFMFBXQGX-KRWDZBQOSA-N 479.846 5.225 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1snnc1-c1ccc(Br)cc1 225786115 QTTRNYRKNJPZBG-UHFFFAOYSA-N 452.333 6.012 0 40 JKAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)Nc1ccc(Oc2ccccc2)cc1 225819534 RPXXNVOVYCQVSO-UHFFFAOYSA-N 464.319 5.863 0 40 JKAB O=C(c1cccc(OCCN2CCCC2)c1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257291044 QFILMSQUKRSFHD-VWLOTQADSA-N 477.008 5.249 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)cc2)S(C)(=O)=O)c1 260826501 BVWRZWUEZGQIJO-OAQYLSRUSA-N 476.642 5.331 0 40 JKAB O=C1CS[C@@H](c2ccc(OCc3cccc(F)c3)c(Br)c2)N1c1ccc(Cl)cc1 408556150 HYZDIPBHAVECNY-QFIPXVFZSA-N 492.797 6.599 0 40 JKAB O=C(NC1CCCCCCC1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 408616455 GNELFGNVFPHQGO-UHFFFAOYSA-N 476.642 5.925 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2ccccc2Cl)cc1 408618486 JPJUHSHPRBAKLU-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB CCn1c(S/C(=C\c2ccc(OC(C)C)c(OC)c2)C(=O)O)nnc1-c1ccc(Cl)cc1 408634077 ORHZUNAOXKBIFW-MOSHPQCFSA-N 473.982 5.632 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c(C)c1 408663614 APHIDDGQZUXRRT-UHFFFAOYSA-N 489.369 6.077 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 408670366 ZOKOXBUIMMIJED-UVWWXKGLSA-N 493.644 6.225 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(NC(=O)c5ccccc5)c4)cc3)C(=O)[C@@H]2C1 408677126 DSNUNDKRPYFRIH-JWQCQUIFSA-N 479.536 5.037 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1 408694580 KNAJHMVQLSXCQE-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2cccc(C)c2)cc1 408695593 RMZLORXKIIISPE-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nn2-c2ccc(C)cc2)cc1 408699574 XXYDHFIUQGOFEW-UHFFFAOYSA-N 487.559 6.258 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)cc1 408706241 YKALMISLYMXTOF-IBGZPJMESA-N 466.603 5.499 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]12 408719805 FSAIQQNFQBISFD-TYMAPWMDSA-N 489.615 6.409 0 40 JKAB O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc2nc(SCc3cccc(F)c3)sc2c1 408748999 DKDJTANWXDKIAA-AFHBHXEDSA-N 454.548 5.189 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S1 408800188 NNXLPNTWVHECCK-UHFFFAOYSA-N 480.780 6.678 0 40 JKAB O=C1OC(Cc2ccccc2)=N/C1=C/c1ccccc1OC(=O)c1ccc(Br)cc1 408847044 SHVQANQPQUFXEU-HMMYKYKNSA-N 462.299 5.207 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2c(F)cccc2Cl)cc1 409006374 NLPQVSWJEPHZGN-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccc(Cl)cc2)o1 409006534 KHYWGFSPWNIXPY-JTQLQIEISA-N 458.754 5.901 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc(Cl)cc2Cl)cc1 409055898 QIADOITXGYBYRB-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)ccc1OCc1cccc(Cl)c1 409110131 RXMZRGMJYXCZSD-IWIPYMOSSA-N 461.989 6.861 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)cc(Br)c1OCc1ccccc1Cl 409111557 JHDUMFXXCXJBGQ-UHFFFAOYSA-N 474.826 7.255 0 40 JKAB CCOc1cc(CNc2ccccc2CC)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409113453 GCUUZCFPLONXKR-UHFFFAOYSA-N 464.820 7.799 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)cn(Cc3ccc(F)cc3)c12 409139576 OFZLELNZWGRXFR-OYKKKHCWSA-N 490.987 7.285 0 40 JKAB O=C1S/C(=C\c2ccccc2Sc2ccc(Cl)cc2)C(=O)N1CCCc1ccccc1 409141836 KJGZJTBTPRCJDY-QJOMJCCJSA-N 466.027 7.160 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21)NCc1ccccc1 409142565 AIYFEBKJJYTCLX-IWIPYMOSSA-N 467.550 5.199 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)o1 409170885 XSBVEKCASGEPCG-UHFFFAOYSA-N 461.568 5.879 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 409172203 CZDOGEOHTGIHRJ-PMERELPUSA-N 478.617 6.423 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 409172936 GSWJIIHVPGALTN-JLPGSUDCSA-N 474.582 6.002 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c2ccccc2)cc1 409180279 XQRAIEZSGFDFRI-QHCPKHFHSA-N 482.319 5.065 0 40 JKAB O=C(NCCSCc1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409180796 VSDXNTRLZUVVEJ-QNSQRMHMSA-N 468.666 6.646 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Br)c2)C1=O 409237267 HOWQJRZWTDIODQ-LICLKQGHSA-N 484.177 5.638 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]21 409336534 OYWHPHAYAPTJGY-HFHBXGEPSA-N 459.973 6.914 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)cc2)cc1C 409340676 AGUCUFLHDZABDJ-YDZHTSKRSA-N 492.984 6.215 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O 409360479 ABXHHJQAKNVGDI-UCQKPKSFSA-N 492.528 5.088 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(C)c2)cc1 409369924 HSGWIUMZHISWAW-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccccc4)c3)C2=O)c(C)c1 409374410 OTRPVXBJRYVOEB-HZHRSRAPSA-N 472.566 6.079 0 40 JKAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)c1cc(F)cc(F)c1)CC2 643564852 JOHQKQRMJWXLBT-UHFFFAOYSA-N 484.587 5.231 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccccc1 650620 WXBIAIDOFRNLOX-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)cc1Cl 650979 JXRWJQIZDFUODA-UHFFFAOYSA-N 463.994 5.275 0 40 JKAB O=C1c2ccccc2C(=O)N1c1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 873017 XICYCBVBDYLBRC-UHFFFAOYSA-N 460.445 5.080 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)Cc2ccco2)cc1 873871 KTQIGORDXUHJDM-UHFFFAOYSA-N 487.792 5.378 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2cccs2)Cc2cc3ccc(C)cc3[nH]c2=O)c(C)c1 923334 RTEUQQGXCWZWQU-UHFFFAOYSA-N 466.628 5.214 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1ccccn1 1339097 XDDUVQYFYKKIIL-HSZRJFAPSA-N 451.567 5.115 0 40 JKAB Cc1ccc(O)c2c(NCCCCCCNc3cc(C)[n+](C)c4c(C)ccc(O)c34)cc(C)[n+](C)c12 1699931 KFJVWGALDRVXMQ-UHFFFAOYSA-P 488.676 5.371 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4cc(C)c(Cl)c(C)c4)c3)nc2c1 1864060 IVQIOZCFMDURLW-OAHLLOKOSA-N 497.422 7.949 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)Oc2ccccc2)c2ccc3oc(C)c(C(=O)OC)c3c2)cc1 2061456 XXODHUZFDRZXPQ-UHFFFAOYSA-N 493.537 5.485 0 40 JKAB aggregator COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc2c1CC[C@@H](C(C)(C)C)C2 2093134 SRPKSDCFPIJCFJ-MRXNPFEDSA-N 478.054 6.445 0 40 JKAB Cc1c(OC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)ccc2c3c(c(=O)oc12)CCC3 2094469 POWLVVVBCBJHDL-VWLOTQADSA-N 497.547 5.033 0 40 JKAB biogenic COc1ccccc1-c1coc2cc(OCc3cc(=O)oc4cc(C)cc(C)c34)ccc2c1=O 2095435 KGGKIOMZPQHKNW-UHFFFAOYSA-N 454.478 5.771 0 40 JKAB biogenic CCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCC4)c3ccccc3n2)cc1 2105850 PUDRLGCETYABLF-UHFFFAOYSA-N 470.594 6.443 0 40 JKAB Fc1ccc(CSc2nncn2NCc2c(OCc3ccccc3)ccc3ccccc23)cc1 2177941 OFOVBWBOYVDQRA-UHFFFAOYSA-N 470.573 6.185 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccc(OC)cc1 2203287 YPPPQDKTMNIRHE-UHFFFAOYSA-N 480.615 5.058 0 40 JKAB Cc1ccc(Nc2nnc(-c3ccc(C)c(CN4C(=O)c5ccccc5C4=O)c3)c3ccccc23)cc1 2227176 PPDSOBSOIKHWHZ-UHFFFAOYSA-N 484.559 6.453 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c(C)c1 2234022 SMLZDYSMUADDQJ-FQEVSTJZSA-N 482.606 5.226 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 2357833 VXNFBLRNJRSBNV-HSZRJFAPSA-N 468.534 5.778 0 40 JKAB CCCn1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2360237 KYGCFOVZHVVETE-UHFFFAOYSA-N 487.669 6.118 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2377912 HNDBBRGQSINQDT-OAQYLSRUSA-N 480.973 6.058 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(N)n([C@H](C)c3ccccc3)c3nc4ccccc4nc23)cc1C 2403282 AKAWEQHGESISKR-GOSISDBHSA-N 456.571 5.226 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 2422442 JVAPSYWNJQZRSO-ZLNRFVROSA-N 483.351 5.443 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2cccc(C)c2)cc1 2454311 WBCQCACNOFDYIC-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2ccc(Cl)cc2Cl)cc1 2684527 NGECTNVWNHPOPM-UHFFFAOYSA-N 475.445 6.091 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3ccc(F)cc3c2=O)cc1 2694426 UYTYTYBWLIBAEC-UHFFFAOYSA-N 453.510 5.284 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3C)nc3c(oc4ccccc43)c2=O)c1 2715951 UCLQYRMIBOQPLG-UHFFFAOYSA-N 471.538 5.180 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)sc2c1CC[C@H](C)C2 2742102 CRZGKSFOLNDURP-SFHVURJKSA-N 498.648 7.134 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4C)cc3N2)cc1OC 3012124 CGZXTVCCGLEOOU-JXFKEZNVSA-N 494.901 5.775 0 40 JKAB O=C(Oc1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1)c1ccc(Cl)cc1Cl 3154630 RWVLYHUHWJJNJE-UHFFFAOYSA-N 490.553 7.392 0 40 JKAB O=C(Nc1c2n(c(=S)n(-c3ccc(SC(F)F)cc3)c1=O)CCCCC2)c1ccccc1 3264609 YWQCIULIYGCENO-UHFFFAOYSA-N 473.570 5.662 0 40 JKAB CCc1ccc(N(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)c2nc3ccccc3s2)cc1 3271966 GAWRVZYDJRYBTO-UHFFFAOYSA-N 465.600 5.088 0 40 JKAB CCOc1cc(C(=O)O[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc(OCC)c1OCC 3294399 PTIVVKQSCYSODN-HHHXNRCGSA-N 476.569 6.281 0 40 JKAB Cc1ccc(C)c(-c2cc(NC(=O)CSc3nncn3-c3ccccc3)n(-c3ccccc3)n2)c1 3330475 ZIUWMMCVRZJAMR-UHFFFAOYSA-N 480.597 5.468 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@H](C)c3ccccc3)nnc2-c2ccc(OC)cc2)cc1 3336604 FHMJKWOGOJVDDW-LJQANCHMSA-N 488.613 5.311 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1 3534868 MVJBAVDYISYOOM-MRXNPFEDSA-N 452.967 5.209 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccc(Br)cc4)cc3C(F)(F)F)n2)cc1 3766620 DUMFDGWWECNRIL-UHFFFAOYSA-N 480.309 6.453 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1-c1ccccc1 6135405 XEHCJFJOYXOROX-UHFFFAOYSA-N 494.620 6.395 0 40 JKAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)C(=S)Nc1cccc(Cl)c1)OCO3 6445308 BADYKYPSGHIARO-UHFFFAOYSA-N 495.963 5.449 0 40 JKAB O=C(N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 8435304 LZLUWJVPZAMWMC-SSGAXFJESA-N 481.409 6.482 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCc4ccccc4Br)sc3c2)cc1 8438252 STTOLVLXONWASV-UHFFFAOYSA-N 485.428 6.612 0 40 JKAB CC1=CC(=O)O[C@@H]2C=C(OCCCCCCCCOC3=C[C@H]4OC(=O)C=C(C)[C@@H]4C=C3)C=C[C@@H]12 8439357 URWAYUXQNQLNOT-QEGGNFSNSA-N 466.574 5.243 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]12 8452418 HKRQPUCSUHNIGE-FLLYCIPJSA-N 489.615 6.409 0 40 JKAB CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(c1ccc(C)cc1)C2=O 8690240 IPCRUEQPMDNBMA-UHFFFAOYSA-N 452.535 6.058 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1Cl 8741219 LNSBDTGRZDYGSX-QIRXHVEBSA-N 498.431 7.131 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)N1CCCc2ccccc21 8900216 BUAKRMIYSAMRMI-UHFFFAOYSA-N 495.004 5.223 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccc2ccccc2c1 8923550 QKMLTUMHKNLYPM-MHZLTWQESA-N 476.359 6.154 0 40 JKAB COCCCn1c(S[C@@H](C)c2nc(N)c3c(C)c(C)sc3n2)nnc1-c1ccccc1Cl 9118433 BYTXMVHUXWWLGK-AWEZNQCLSA-N 489.070 5.692 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccccc1Cl 9142447 SLOWKOLWASYJAK-SOFGYWHQSA-N 451.762 6.433 0 40 JKAB COc1ccc(OC)c(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccc(C)cc3)n2)c1 9185083 XFZLZDIZBJSQLW-UHFFFAOYSA-N 499.596 5.526 0 40 JKAB CSc1nc(N2CCCC[C@@H]2C)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 9193210 MQXSYWZADLFUOY-AWEZNQCLSA-N 456.681 6.315 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9209711 NGTTWHZZAPLEFE-RDPSFJRHSA-N 479.330 5.429 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)c3ccccc3n2)cc1 9219590 PEVHZQDLYOACJI-HXUWFJFHSA-N 462.553 5.807 0 40 JKAB CCCCN(CCCC)c1nc(SC)nc2c1sc1nc(-c3ccco3)c3c(c12)CCC3 9233823 KISZMANHQUZNAK-UHFFFAOYSA-N 466.676 7.117 0 40 JKAB CCCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)c1 9408956 MWMBGGLFVPHGLH-IBVKSMDESA-N 461.562 5.076 0 40 JKAB COc1cc(CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)ccc1OCc1ccccc1 9495490 LNRJLLIFKZHVFC-UHFFFAOYSA-N 456.498 5.050 0 40 JKAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3cc(C)ccc3C)=NN12 9499475 ONNVCNWTEDLDFO-JOCHJYFZSA-N 454.412 5.421 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1 9534867 MMFSWSQSISZLLG-QFIPXVFZSA-N 477.611 5.099 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-n1cccc1)Nc1c(Cl)cccc1Cl 9707809 WGLOLERMQUSCGK-UHFFFAOYSA-N 450.376 5.157 0 40 JKAB COc1cc(OC)c(NC(=O)c2cc3ccccc3cc2OCC(=O)Nc2cc(C)on2)cc1Cl 9712190 KYHZCCHRZWFFMR-UHFFFAOYSA-N 495.919 5.077 0 40 JKAB Cc1cccc(-c2nnc(S)n2CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c1 9730040 VHUQNZAWYBUNHL-UHFFFAOYSA-N 486.420 5.067 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCC(C)C)cc1F 9751300 KPPRSQUPOCFBMZ-UHFFFAOYSA-N 453.539 5.367 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(C)n1-c1ccc(C)c(C)c1 9763274 XPICLAWCNJLMDS-UHFFFAOYSA-N 473.440 5.557 0 40 JKAB COCCCn1c(SCc2nc3ccccc3c(C)c2Cl)nnc1-c1ccccc1Cl 9816263 QPDZGOXEFCEEFJ-UHFFFAOYSA-N 473.429 6.437 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)c(C)c1 9834627 YXCHQTCYCBTNGA-UHFFFAOYSA-N 459.527 5.132 0 40 JKAB Cc1ccc(COc2ccc(-c3cc(C(F)(F)F)c4c(C)nn(-c5ccc(C)cc5)c4n3)cc2)cc1 9970921 OMSLXJALMUATBQ-UHFFFAOYSA-N 487.525 7.611 0 40 JKAB COc1ccc([C@H]2CCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)c(OC)c1 10024144 QGKSLLDLSDQEOS-RBNVVWFDSA-N 477.586 5.222 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3)oc2cc1C 10120426 PSZWTJUQQRSJKI-UHFFFAOYSA-N 491.374 7.608 0 40 JKAB COc1ccc(-c2c(NC(=O)c3cc(OC)c(OC)c(OC)c3)oc3c(C)cccc3c2=O)cc1 11691982 PZYCPUWMSHSLAP-UHFFFAOYSA-N 475.497 5.055 0 40 JKAB Cc1c(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnn1-c1ccc2noc(-c3ccccc3)c2c1 12274450 JRSOSMGTFUEOEO-UHFFFAOYSA-N 497.864 6.308 0 40 JKAB Brc1ccc(C2=Nc3ccc(Br)cc3C(c3ccccc3)=NN2)cc1 12485063 IWJZTOJXBUBNOB-UHFFFAOYSA-N 455.153 5.646 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C12CC3CC(CC(C3)C1)C2 12532946 FQCOYQXXHNNUKC-HFESIUDZSA-N 484.669 6.019 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCCOc1ccc(Cl)cc1C 12541447 ITPASZDVNIBPBM-UHFFFAOYSA-N 477.001 5.080 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3nc4ccccc4n3CC(C)C)cs2)cc1 12546381 HWLMXMFKIPEQFL-UHFFFAOYSA-N 450.633 5.931 0 40 JKAB COc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2Cl)cc1OC(F)F 12605203 WFEIHWWELSERAO-UHFFFAOYSA-N 496.919 5.312 0 40 JKAB COc1cccc(-c2nc(CSc3ncc(C(=O)O)n3-c3ccccc3)cs2)c1OC 12627576 NAAIHNXCLDPGPB-UHFFFAOYSA-N 453.545 5.004 0 40 JKAB COc1ccc(CN(C)C(=O)CSc2ncnc3scc(-c4ccc(F)cc4)c23)cc1OC 12776157 PPPGGYXHVLFVAV-UHFFFAOYSA-N 483.590 5.265 0 40 JKAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)NCCc3c[nH]c4ccccc34)ccc2c1=O 12898856 ZVAOYIYWOYCEJR-UHFFFAOYSA-N 498.535 5.121 0 40 JKAB biogenic CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(Oc3ccccc3)c2)c1 13102789 VWJOZVAPLKRLNU-UHFFFAOYSA-N 492.984 6.210 0 40 JKAB COC(=O)c1cc(CSc2nnc(COc3c(C)cccc3C)n2-c2ccccc2)oc1C 13116971 UJJOQERJCZCLGS-UHFFFAOYSA-N 463.559 5.443 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2S[C@@H](C)C(=O)c2ccc(Br)cc2)c1 13128970 KLALMAWVTZRPFN-SFHVURJKSA-N 492.442 6.293 0 40 JKAB Cc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)[C@H](c2nnnn2C2CCCC2)C(C)C)cc1 13500334 LJSOLULKAZMJDR-MHZLTWQESA-N 484.648 5.646 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nc(C4CCCCC4)nc(NCCNC(=O)c4ccco4)c23)C1 13510239 KNWCIYKMFWFJJN-SFHVURJKSA-N 480.678 6.325 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(SCc4ccc(OC)cc4)c23)CO1 13554468 QRSLEUGGOQMLMI-HSZRJFAPSA-N 460.690 6.734 0 40 JKAB COc1cc(-c2nc(-c3ccccc3)c(-c3cc(C)ccc3C)[nH]2)ccc1OCc1ccccc1 13598816 WIOXBCZODWZRNS-UHFFFAOYSA-N 460.577 7.615 0 40 JKAB CC[C@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713715 BSODUCMZEFHTQQ-JOCHJYFZSA-N 472.994 5.624 0 40 JKAB Cn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(Cl)cc1Cl 14069805 HBLYITVPVDOKPI-UHFFFAOYSA-N 462.189 5.827 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1 14274183 DEENLWAZGLFIBF-UHFFFAOYSA-N 481.577 5.645 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc4ccccc4c3)CC2)cc1 14291203 AABKLJSOXMGDFB-UHFFFAOYSA-N 483.999 6.016 0 40 JKAB CSc1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 14411100 KPSWHZIZSGQGCE-UHFFFAOYSA-N 461.008 5.204 0 40 JKAB Cc1cc(C)c2sc(N(Cc3ccccc3)C(=O)c3cccc(CS(C)(=O)=O)c3)nc2c1 14635056 YGVABWAAHJSGPR-UHFFFAOYSA-N 464.612 5.305 0 40 JKAB Cc1cc(SCC(=O)N2N=C3/C(=C/c4ccco4)CCC[C@H]3[C@H]2c2ccco2)nc2c(C)cccc12 16044544 WBJYOIZPYCGELP-UNYKDAJMSA-N 497.620 6.953 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 16044777 VVMLDOYOGRSVTB-OAQYLSRUSA-N 486.490 5.231 0 40 JKAB O=C(Nc1ccc(F)cc1)Nc1ccc(Sc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)cc1 16428444 OATBRFNTCDNONP-UHFFFAOYSA-N 490.535 7.404 0 40 JKAB O=S(=O)(Nc1ccc(Sc2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1 16491532 UCFCAAJTGJOZQR-UHFFFAOYSA-N 496.635 5.439 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc([C@H](C)CC)ccc4o3)c2)c1 16678276 KMEIDLBVXRRITP-GOSISDBHSA-N 487.625 6.924 0 40 JKAB Cc1ccc(OCc2nnc(SCc3c(F)cccc3F)n2-c2ccc(Cl)cc2)cc1 16789403 RVAUMAGAJRNPDZ-UHFFFAOYSA-N 457.933 6.379 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 16915158 XVZDLTIPAVXKKD-UHFFFAOYSA-N 455.605 5.016 0 40 JKAB CCc1cc([C@H](c2ccc(OC)c(OC)c2)N2CCOCC2)c(NC(=O)c2ccccc2)s1 19880741 VPQVTJYLBKHPAV-DEOSSOPVSA-N 466.603 5.002 0 40 JKAB Cc1ccc([C@H](c2nnnn2C2CCCCC2)N(Cc2cccnc2)Cc2ccccc2Cl)cc1 20098693 VCLHPUKCCWLANO-HHHXNRCGSA-N 487.051 6.327 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4ccc(C)cc4C)cc3c2)cc1C 20447995 GAHBKZURVGDFSX-UHFFFAOYSA-N 494.638 5.913 0 40 JKAB CCCCN1C(=O)CC[C@H](C(=O)Nc2nc(CN3CCC(C)CC3)cs2)[C@H]1c1ccccc1OC 21135741 FVKIRZYCGQRVLO-WIOPSUGQSA-N 498.693 5.102 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4cccnc4)n3[C@@H]3CCCC[C@H]3C)n2)cc1OC 21275063 MGBRXMLVFSRRKT-VQIMIIECSA-N 492.605 5.451 0 40 JKAB Cc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4cccc(Cl)c4)nc23)cc1C 21663740 DFQSQABJSMHAOM-UHFFFAOYSA-N 456.933 5.225 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(Br)cc3C)o2)cc1Cl 22748106 OXIRTIRQCOMKCC-JXMROGBWSA-N 489.822 6.506 0 40 JKAB COc1cccc2sc(N(C[C@H]3CCCO3)C(=O)c3c(-c4ccccc4Cl)noc3C)nc12 22889705 CKWHSKODFBIYHU-OAHLLOKOSA-N 483.977 5.748 0 40 JKAB CCOc1c(Cl)cc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)C[C@H]2CCCO2)cc1Cl 27743872 CDIHMNHFQYQDLZ-QGZVFWFLSA-N 498.403 5.239 0 40 JKAB Cc1ccc(-c2nc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)co2)c(C)c1 29961066 JSEWKLPZMFWYEB-UHFFFAOYSA-N 450.892 5.348 0 40 JKAB CC(C)Oc1ccccc1NC(=O)NCCCCCCNC(=O)Nc1ccccc1OC(C)C 32109850 OPYOBRYDWFDTAJ-UHFFFAOYSA-N 470.614 5.765 0 40 JKAB COc1ccc(/C=C\C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1 32203988 SSIXTKQLYGJPNB-WCIBSUBMSA-N 483.749 6.571 0 40 JKAB COc1ccc(OC)c(NC(=O)Cn2c(COc3ccc(Br)cc3)nc3ccccc32)c1 32957906 SAWYXGLIHUPRIH-UHFFFAOYSA-N 496.361 5.034 0 40 JKAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)CC1 33529193 FEMCNAFNZOTPOV-KPKJPENVSA-N 499.080 5.048 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)c1 33601484 CLHXVXPUXLIWMR-UHFFFAOYSA-N 496.633 5.122 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)c2ccccc21 33651359 QADYCFIYLZCBBG-NHDPSOOVSA-N 483.977 5.388 0 40 JKAB O=C(CSc1nnc(Cc2ccc(Cl)cc2)o1)Nc1cc(C(F)(F)F)ccc1Cl 34702300 SPVWZEVKHSKFMZ-UHFFFAOYSA-N 462.280 5.717 0 40 JKAB Cc1nc(S)sc1CC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 40017207 SCSXBANPIHEBJL-UHFFFAOYSA-N 469.035 5.447 0 40 JKAB S=c1sc(Nc2cccc(Br)c2)nn1CN(Cc1ccccn1)[C@H]1CCSC1 40149123 INAOCCLLTJUZAH-KRWDZBQOSA-N 494.509 5.540 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1cccc(Cl)c1)Nc1ccc(Cl)cc1 44087221 IKYUENNHQSBELJ-UHFFFAOYSA-N 454.382 6.577 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 44792457 WNGGWURBBHLNRP-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB Cc1cc(C(=O)N[C@@H](c2ccccc2)c2ccccc2C)ccc1NS(=O)(=O)c1ccccc1 44900676 XJUCAILAGKVINF-MHZLTWQESA-N 470.594 5.624 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc2ccccc2c1=O 51357447 ADMAZYITLGSYGD-UHFFFAOYSA-N 459.571 5.576 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1 51357493 BNAYWMUJMHIHNY-UHFFFAOYSA-N 487.478 5.334 0 40 JKAB COc1ccccc1[C@H](C)NCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 53201224 IHJBXDKSMAFCKB-INIZCTEOSA-N 471.479 5.256 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5nsnc5c4)ccc3o2)cc1C 57313593 SGYXUBXFCMLVHZ-UHFFFAOYSA-N 459.556 5.243 0 40 JKAB CC(C)(C)OC(=O)N1CCN(c2ccc(-c3noc(-c4ccc(Cl)cc4Cl)n3)cc2)CC1 63111078 YCUHSLUIBGBWKP-UHFFFAOYSA-N 475.376 5.768 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1ccc(F)c(Cl)c1 67216583 DJOIKUBYFFRFEF-UHFFFAOYSA-N 480.373 5.624 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc2c(c1)OCO2)CC(=O)O3 79188706 CINYCWKQJMPHMI-ZLGIQDIYSA-N 492.524 5.044 0 40 JKAB CCCC[C@H](CC)CN1c2ccc(Br)cc2Sc2cc(Br)ccc21 90426455 BKMNQLRBGNJKPI-AWEZNQCLSA-N 469.286 8.031 0 40 JKAB COc1cc2nc(SCCC(=O)c3ccccc3)n(C3CCCCCC3)c(=N)c2cc1OC 100330640 RSWDVAMNEDSGJR-UHFFFAOYSA-N 465.619 5.793 0 40 JKAB CC(C)N(C(=O)CSc1nnc(COc2ccccc2F)n1[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)C(C)C 102232594 ILBGOBJQQBINAV-ANULTFPQSA-N 488.673 5.731 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 108126217 YIOOOOZVUQCRKH-UHFFFAOYSA-N 493.412 5.935 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)[C@]4(C)C[C@H]5C=C[C@H]4C5)c3)s2)cc1 108574677 KEANFKAUNGJZEA-NNSISHGFSA-N 460.559 5.007 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1Cc1ccccc1Br 215098259 PUGNCVJXLUJXAA-LPYMAVHISA-N 498.373 6.404 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)c1 215108090 FBOKJFOHEPEBIW-FSJBWODESA-N 467.949 6.603 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 222503554 VOTKJUMTIYBCQF-MBSDFSHPSA-N 477.070 5.553 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 222709633 UCWZODQARUENPL-RUZDIDTESA-N 497.010 5.270 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 222842254 CBSBLCDIZUHGHJ-IBGZPJMESA-N 469.412 5.660 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 223131194 PMMYCUIWDIROCV-KRWDZBQOSA-N 495.845 5.123 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)c(Cl)c1 223177646 LAFZSORTTIZKHR-VWLOTQADSA-N 483.439 5.621 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C(C)C 223197531 KGIHIZKXTNQNLO-MOPGFXCFSA-N 489.454 5.283 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccccc1 223365079 GXYZAOSMSABBSP-VWLOTQADSA-N 481.061 5.598 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 223414574 CTEQSBFWZXFEGW-LOSJGSFVSA-N 475.017 5.707 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)ccc1C 223467278 VMNYOROSQSWECR-LBNVMWSVSA-N 486.656 5.545 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)NC(C)(C)C)cc1 223532916 JKFRJUKZTAPRDF-QHCPKHFHSA-N 477.476 6.211 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 223689795 UKJLDLRXWUWLCO-CPJSRVTESA-N 497.010 5.413 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2C)o1 223738609 QYTVHICFLLRYCJ-DHIUTWEWSA-N 469.994 5.229 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 223776619 HSYSARXHSKYUND-ZEQRLZLVSA-N 496.419 6.834 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 223832746 PLLWTUVMCJJZBE-HXUWFJFHSA-N 465.059 5.485 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224067757 CKUWMHZEEDERHM-SANMLTNESA-N 499.655 5.346 0 40 JKAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1COc1ccccc1 224086410 NALAOEJAAZYHRJ-UHFFFAOYSA-N 459.283 5.131 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224151579 VCJJFUMXLWAQOM-XMMPIXPASA-N 473.082 6.079 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(CC)cc1 224187989 WBVHQGJUTKAYLR-HHHXNRCGSA-N 493.047 5.448 0 40 JKAB COc1cccc(OCc2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc2OC)c1 224257895 HDOKDQOSNZLMDB-UHFFFAOYSA-N 480.992 5.207 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224287613 CBCRAEXLWQLZLT-HHHXNRCGSA-N 486.656 5.545 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 224426604 AKBPHRSJLVLSQG-XZOQPEGZSA-N 483.399 6.495 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccc(C)cc1 224472772 ITYAMMGPGNDWNU-UHFFFAOYSA-N 463.883 6.897 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224479120 IGUMLMJDRIAURP-RPWUZVMVSA-N 480.420 7.134 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1cccc(Cl)c1 224495084 WIBFJMOHVISPQN-JXMROGBWSA-N 491.031 5.789 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 224535438 UAGMUXJIINDQGY-RUZDIDTESA-N 483.439 5.702 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(Cl)cccc1Cl 224705617 BFCYIFRGUFFFBE-AWEZNQCLSA-N 486.237 5.240 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 224874841 HEBKFHRILZEYAI-RUZDIDTESA-N 499.438 5.537 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 224892531 AFRJWDYJQOFXPU-MHZLTWQESA-N 493.047 5.664 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)NC(c3ccccc3)c3ccccc3)o2)cc1 224923676 HGFSSMUSIRBDIH-UHFFFAOYSA-N 474.560 6.927 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 224946537 QAQBKHQHFGTPOK-MRXNPFEDSA-N 453.435 5.337 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 225297861 JJHHBCJYYXBWEN-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225325278 RILWBBKSCJTLOT-JOCHJYFZSA-N 499.866 6.139 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225628742 YEDFHEFKJZLFPB-CPJSRVTESA-N 471.085 6.292 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 225722210 DTTWQBJBVCBMAW-QVKFZJNVSA-N 453.385 5.397 0 40 JKAB CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1C(F)(F)F 225766448 LWSGIYUVPPWZDT-UHFFFAOYSA-N 460.323 7.252 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2cccc(OCc3ccccc3Cl)c2)cc1OCC 225780556 RMXDHPDQEMNMHN-GOSISDBHSA-N 453.966 6.207 0 40 JKAB O=C([C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N1CCc2cc(Br)ccc21 225906747 CCBQJRVJQCBTAR-MRXNPFEDSA-N 468.222 5.557 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3Cc4ccccc4C3)n2)cc1 225944497 SKNNERGBAAKRLO-UHFFFAOYSA-N 472.662 5.172 0 40 JKAB COc1ccc(C2OCC(C)(C(=O)Nc3ccc(OCC(C)C)c(C(F)(F)F)c3)CO2)cc1OC 225954074 MDFYZHQDZYNGLP-UHFFFAOYSA-N 497.510 5.448 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225970469 MHALUCITZDQBPP-NRFANRHFSA-N 478.710 5.254 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225972735 FBQHVAUNVBPEKP-QZTJIDSGSA-N 458.075 5.411 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N[C@@H]2Cc1ccccc1 257226016 FIUIAOYAQQEDDJ-FJYFZNAYSA-N 475.633 5.614 0 40 JKAB CC(C)CC(=O)N[C@]1(C)C[C@](C)(Cc2ccc(Br)cc2)O[C@@H]2C[C@H](C)CC[C@H]21 257232349 GKMZPYAEIRZJOB-FYFHWUFJSA-N 450.461 5.896 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(F)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 257268766 MNCKWMUMDMXWGD-BVSLBCMMSA-N 474.502 5.622 0 40 JKAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)C4(c5ccccc5F)CCOCC4)C3)n2)c1 257302121 SBPUXJSMIGXKOD-XMMPIXPASA-N 472.604 5.574 0 40 JKAB CC(C)CCC[C@]1(C)Oc2c(O)cccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 257314959 UZHCNAJJIVMPCS-AIUHUKMKSA-N 473.654 6.465 0 40 JKAB COc1ccc(-c2ccc(CN3C[C@@H](c4ccc(F)c(F)c4)[C@@]4(CCCC(=O)N4)C3)cc2)cc1 257317923 VLSTUCFSPNJQIN-RBJSKKJNSA-N 462.540 5.279 0 40 JKAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1 260790701 GLWIOVZJUJVPNS-NBGIEHNGSA-N 496.629 5.218 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCSCc2c(F)cccc2Cl)cc1 408547799 NBCRZSBKUHEXMG-UHFFFAOYSA-N 493.025 5.252 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)Nc1cccc(F)c1 408582777 XPERDWUGZSZNFY-UHFFFAOYSA-N 499.329 5.357 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 408611760 RGDTUVJAORMQJG-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2cc(Cl)ccc2C)cc1 408620313 NQDAPEHLGMGJNY-UHFFFAOYSA-N 487.021 5.578 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)ccc1OCc1ccccc1F 408634103 PBUMOMKSCGXSSE-XKZIYDEJSA-N 451.475 5.772 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@@H](C)C=CC[C@H]2C1=O 408655331 ROKQDLAQBGGRRW-OZPQRRJYSA-N 499.394 5.209 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc2ccccc12 408669062 WAOKXGLFXUEIHM-YRTUYQHASA-N 487.596 6.253 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 408669538 HMDQXOYTTBNRDF-UHFFFAOYSA-N 475.715 5.708 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)c(C)c1 408697455 JLJMPIHHKUNXIW-UHFFFAOYSA-N 480.351 5.898 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cccc(Cl)c3C)n2)cc1 408697954 KHYYIPNTKZLSIQ-UHFFFAOYSA-N 451.357 6.364 0 40 JKAB Cc1cccc(Cl)c1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 408698278 OORDCGVIKMAIPK-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nc2-c2ccccc2)c1C 408698661 QZYIDZFSLDGYCH-UHFFFAOYSA-N 489.417 6.689 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(Cl)cc2)c(C)c1 408699945 XPQHZWYXHVRIEQ-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSc3ccc(C)cc3)cc2)cc1 408701015 QAHGPEDNVYSKRV-UHFFFAOYSA-N 486.684 5.064 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704311 LRIPNMQWNSKEOD-DEOSSOPVSA-N 480.973 5.153 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2s1)c1ccccc1 408750793 RVDDUVPNQHWYTJ-DLBZAZTESA-N 454.573 5.101 0 40 JKAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 408921817 XYADAYMEBSUNSK-UHFFFAOYSA-N 454.617 5.285 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408972807 VTWBRFZZBFFTNN-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O 409060366 RBJPPGPIAIJNGZ-XKZIYDEJSA-N 486.376 6.822 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1c(F)cccc1F 409089711 JUEFHROHALCIRL-UHFFFAOYSA-N 499.366 5.144 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(C)=O)cc4)o3)C2=O)cc1 409106175 QPVREGZNSXOBMM-OEAKJJBVSA-N 490.537 5.223 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1Cl 409140033 HJNAWHPISNRSKL-QHCPKHFHSA-N 485.964 5.873 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2cccc(C(F)(F)F)c2)cc1 409174032 QDCPKCQVZNZTSG-HHHXNRCGSA-N 472.510 7.380 0 40 JKAB O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Cn2nnc3ccccc32)cc1 409175224 YCPFXXXPVCDPCZ-UHFFFAOYSA-N 457.493 5.309 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409175706 AOHPOKSYSZGYBH-NXTWQOBISA-N 496.960 7.908 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1OCC 409181795 FAGLWQIROFVAOY-MTJSOVHGSA-N 488.993 5.511 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N1c1ccc(Cl)cc1 409193705 KYMXUNSZBSPXLE-VCHYOVAHSA-N 495.181 7.257 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2cccc3ccccc23)C1=O 409215280 WSPQCHHGCGZKHD-XHFXOGKZSA-N 475.566 5.797 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1CCc1ccccc1 409218263 ZTYYEEYKPGZNMY-XYGWBWBKSA-N 456.542 6.108 0 40 JKAB CCc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409389137 MKFRVNHOIQCLBM-UHFFFAOYSA-N 466.603 5.017 0 40 JKAB CCOc1cc(C(=O)N2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccccc2OC)cc(OCC)c1OCC 504170834 UPMJQMWLDRYCIQ-GZWANVBQSA-N 497.632 5.400 0 40 JKAB biogenic O=C(NCC1(c2ccccc2)CCOCC1)Nc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 509862889 IFMFLLHUCPOWLK-UHFFFAOYSA-N 497.517 5.828 0 40 JKAB CC(C)c1ncc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)cn1 643570238 TVUFSLQHYZGXCB-UHFFFAOYSA-N 490.692 5.340 0 40 JKAB COc1ccc(-c2nc(-c3cc4cc(Br)cc(Br)c4oc3=O)cs2)cc1 1775968317 BXTHHVSZYMPNHM-UHFFFAOYSA-N 493.176 6.117 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)C[C@H](C)CC4 1339605 KJJAHRMWKLNKQJ-CYBMUJFWSA-N 479.631 5.081 0 40 JKAB CC(C)c1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2c3c(sc2n1)C[C@@H](C)CC3 1375693 ORRSWEQETHIEJC-AWEZNQCLSA-N 454.617 5.686 0 40 JKAB Nc1nc(-c2ccccc2)c(-c2ccccc2)c(-c2nc(N)nc(-c3ccccc3)c2-c2ccccc2)n1 1588450 VIGCSNVHXHTHDG-UHFFFAOYSA-N 492.586 6.766 0 40 JKAB in-vitro COc1ccc(C2=C[C@@H](c3ccc(OC)c(OC)c3)c3c(c4ccccc4oc3=O)O2)cc1OC 1748908 DLTJNJHNAJBVMS-IBGZPJMESA-N 472.493 5.393 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C(=O)OCC)c1C 1786805 HUQSGTQFKBFDOW-UHFFFAOYSA-N 488.565 5.877 0 40 JKAB S=C(Nc1ccc(Cl)cc1)c1c(-c2ccccc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 1827068 DNCJOBYPPNPOTQ-UHFFFAOYSA-N 482.052 7.852 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccccc1C(C)C 1935472 XNPAPGZGQBIIFW-UHFFFAOYSA-N 457.979 6.386 0 40 JKAB COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(Cl)cc23)cc1 2074101 HEFGZTHGJBEYFU-UHFFFAOYSA-N 463.946 5.468 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@@H](C)C2 2084792 LMUBCVDFMPFYKI-OLZOCXBDSA-N 470.418 6.151 0 40 JKAB O=C(NCc1ccc(F)cc1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1 2123451 UNGVVKNVSUZVPW-UHFFFAOYSA-N 474.333 6.215 0 40 JKAB biogenic C[C@@H](c1ccc(-c2ccccc2)c(F)c1)c1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1 2182984 SESMRUNMXQKRIK-AWEZNQCLSA-N 468.479 6.830 0 40 JKAB CC(C)CCSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 2309279 YQGMLXUUDGXCFV-UHFFFAOYSA-N 472.698 7.049 0 40 JKAB biogenic Cc1ccc(-c2cn3c(C(=S)Nc4ccccc4C)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1 2336319 XMLWLBFFQYOPCX-UHFFFAOYSA-N 493.651 7.955 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2CC)cc1 2454012 UCPUTWSOFDOIIO-UHFFFAOYSA-N 459.015 5.604 0 40 JKAB O=C(C[C@H](Sc1ccc(Cl)cc1Cl)c1ccccc1)c1ccc(Br)cc1 2578605 XVQSORJMSSMCTF-NRFANRHFSA-N 466.227 7.862 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N3CCN(c4ccccc4)CC3)cc12 2621662 FGROOUUOZVAMEN-UHFFFAOYSA-N 450.995 5.070 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1N[C@H](NC(=O)C(C)C)C(Cl)(Cl)Cl 2666967 BVNBIIKKPSNCRP-SFHVURJKSA-N 463.814 5.472 0 40 JKAB Cc1cc(OC(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c(C(C)C)cc1Cl 2689835 XRRBLSBZCHWIJV-LJQANCHMSA-N 450.240 6.201 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(Nc3cccc(C)c3)sc(C(=O)c3ccccc3)c2N)cc1 2705680 BVUULFGOVKXDKL-UHFFFAOYSA-N 462.596 5.755 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cccc(Cl)c4)cc3N2)cc1 3011554 IMPZQRAPKZKZPU-MJGOQNOKSA-N 464.875 5.135 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C)c4C)cc3N2)cc1OC 3012162 FNNKYUUQJCJFFJ-UWJYYQICSA-N 474.483 5.430 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccs2)n(CCc2ccccc2)c2nc3ccccc3nc12 3197465 WUGQNKJNQNPPDL-UHFFFAOYSA-N 470.554 5.318 0 40 JKAB O=C1O[C@](c2ccccc2)([C@]2(c3ccccc3)C=C(c3ccccc3)C(=O)O2)C=C1c1ccccc1 3200916 FUHYVYPVITWHSL-ROJLCIKYSA-N 470.524 6.058 0 40 JKAB CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1 3222205 GSPPBEFZWIDKQE-UHFFFAOYSA-N 483.391 5.499 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccc(OC(F)(F)F)cc1)CC2 3235306 LATXUOXFGHMDCZ-NRFANRHFSA-N 463.477 5.452 0 40 JKAB CC(C)(C)C(=O)CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1 3295775 PPYVQFDGWPLFQE-UHFFFAOYSA-N 468.673 5.936 0 40 JKAB O=C(CCN1c2ccccc2Sc2ccccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1 3296444 BVKGYLVUOXGJDT-UHFFFAOYSA-N 483.559 6.047 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1[C@H](CC)N(C)C 3349114 AKBBKPXFHKZEQE-FQEVSTJZSA-N 495.649 5.730 0 40 JKAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)C1CCN(C(=O)c2ccc(F)cc2)CC1 3447439 VCEGTFVCMJRYPF-UHFFFAOYSA-N 490.556 5.051 0 40 JKAB CC(C)N(C(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1)C(C)C 3492111 AFJCAWFFLLQGOH-UHFFFAOYSA-N 463.529 5.086 0 40 JKAB CCCCNC(=O)CSc1nc2ccc(NC(=O)c3ccccc3Br)cc2s1 3664018 FJNKEZZHODNVCF-UHFFFAOYSA-N 478.437 5.320 0 40 JKAB CC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)c1ccc(-c2ccccc2)[nH]1 6074749 KRPZPJUHCBZAPI-AREMUKBSSA-N 484.575 5.514 0 40 JKAB COc1ccc(C(=O)CSc2nc(-c3ccc(OC)cc3)nc3sc4c(c23)CCCC4)cc1 7060394 XRNOHYHUKOEAED-UHFFFAOYSA-N 476.623 6.229 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3c(C)cc(Br)cc23)cc1C 8383509 GUUIIFNPPCXTQP-UHFFFAOYSA-N 488.381 6.629 0 40 JKAB Cc1ccc(-c2c3c(nc4sc(C(=O)Nc5ccc(Oc6ccccc6)cc5)c(N)c24)CCCC3)o1 8400590 DSVJCMZBCPKNAO-UHFFFAOYSA-N 495.604 7.370 0 40 JKAB Cc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c2N)cc1 8427180 UGXQKCPMGQCZNO-UHFFFAOYSA-N 454.982 7.405 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)o1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 8453294 ZOYYSSZZMPNNJJ-MRXNPFEDSA-N 452.586 5.330 0 40 JKAB Cc1cc(C)cc(OCCn2c([C@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)c1 8606473 WSFOOVMCOHIRQL-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCc1sc2ccccc2c1Cl 8724109 HDKANJQDEYTIPM-AWEZNQCLSA-N 478.014 6.364 0 40 JKAB Cc1ccc(C)c(OCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)c1 8871268 GGCLPUIUCIDIPH-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB C[C@@H](Sc1nnc(S[C@H](C)c2nnc(-c3ccccc3)o2)s1)c1nnc(-c2ccccc2)o1 8880834 FKJSCULRASSWCF-ZIAGYGMSSA-N 494.627 6.345 0 40 JKAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nnc1-c1cccnc1 8886981 HOOBACOBBTVORA-KDOFPFPSSA-N 482.610 5.571 0 40 JKAB CCCN1C(=O)[C@@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2cc(Br)ccc21 8920192 IUPHGAJWKWDGBC-RUZDIDTESA-N 464.359 5.333 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 9109924 LVRXXRJEVITDOM-CQSZACIVSA-N 471.604 5.131 0 40 JKAB CSc1nc(SCc2ccc(F)cc2)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 9209679 HTGXHXURDNZQCU-UHFFFAOYSA-N 469.676 7.080 0 40 JKAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12 9223914 KMDKJOPHPKTFCZ-UHFFFAOYSA-N 475.332 5.311 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2Cl)cc1 9237084 XWTCRPIINLJVJX-YADHBBJMSA-N 492.004 5.395 0 40 JKAB CCCCCOc1ccc(C(=O)Nc2nnc(-c3cc(OCC)c(OCC)c(OCC)c3)o2)cc1 9274813 DIOHFGCDHXMNPF-UHFFFAOYSA-N 483.565 5.754 0 40 JKAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(SCc4ccc(Cl)cc4)s3)c2C)no1 9387007 NVKZZMVSEUULIK-UHFFFAOYSA-N 491.063 6.163 0 40 JKAB CCCCC1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2)CC1 9391191 RHQXAHFCCCYNOA-AJEPASEPSA-N 483.678 5.933 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(Cl)ccc2Cl)cc1 9413801 KTSQHWYGBWYCSK-UHFFFAOYSA-N 455.297 6.253 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)c1c[nH]c2ccccc12 9460282 PJOKOHPGBGUSGR-MAUKXSAKSA-N 450.539 5.108 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2)CC1 9491695 FGNPOZYUNVSTIJ-UHFFFAOYSA-N 480.406 5.159 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1cc(C(F)(F)F)ccc1Cl 9493445 FJFLSIXUWUOVIF-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(NC[C@@H]3CCCO3)s2)c2ccccc2)c1 9530758 VCIJIZIJQHQAMA-ICSRJNTNSA-N 454.621 5.218 0 40 JKAB C[C@H](Nc1cccc(C(=O)NC2CC2)c1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9671240 VCTQNPIEIMFNHH-HJPURHCSSA-N 476.964 5.004 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2Cl)c2sccc23)cc1C 9971059 QUHXHFJZTPIHTR-UHFFFAOYSA-N 484.006 5.054 0 40 JKAB COC(=O)C1=NN(c2ccccc2Cl)[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 9971665 HSTQLJAEZMRPIG-DEOSSOPVSA-N 462.962 5.434 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 10110515 JRQHOTHYVCZRJR-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccc(C(C)(C)C)cc1 10111944 BMBYDQCIVXWKTQ-ONOMSOESSA-N 486.681 6.292 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc2C)cc1 10111994 FRUHLZCAQBJKKU-HXUWFJFHSA-N 464.631 5.893 0 40 JKAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 10119934 QZLZYWXVCVVUNL-DHZHZOJOSA-N 477.933 5.427 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2ccc(C(F)(F)F)cc2)cs1 10648097 WLTVNEXMRNEZAL-UHFFFAOYSA-N 450.438 5.212 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(c2ccc(Cl)cc2)CC1 12325100 RGKDRGZAZYSBMI-SANMLTNESA-N 475.976 5.348 0 40 JKAB COCCOc1cc(NC(=O)[C@@](C)(O)CSc2c(Cl)cccc2Cl)c(Cl)cc1Cl 12338621 PPDDBPAVYPMMFX-IBGZPJMESA-N 499.243 5.807 0 40 JKAB O=C1N[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccc(Cl)cc1 12579357 FOVMWFZSKBFUCP-PXKPWODBSA-N 459.958 5.399 0 40 JKAB O=C(CCSc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12631564 NZZDWAAWLFVKMO-UHFFFAOYSA-N 473.447 5.289 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 12638766 PKYGKHCUFALHSN-MRXNPFEDSA-N 454.448 5.584 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)C1CCCC1 12715613 LRSCJZIIYWARKA-MUUNZHRXSA-N 487.619 6.396 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 12771418 PCDPMTZQZMHHGV-HXUWFJFHSA-N 474.605 5.362 0 40 JKAB COc1ccc2c(c1)c(CC(=O)OCC(=O)C(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 13059341 FIJPOZGCSHNWHQ-UHFFFAOYSA-N 455.938 5.001 0 40 JKAB CCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 13072287 TZNKRXDDRIUQQY-UHFFFAOYSA-N 485.577 5.441 0 40 JKAB CC(C)CCn1c(=O)c2ccccc2n2c(=S)n(CN3CCC[C@@H]3c3cccs3)nc12 13073161 VAWXPJISFIFNIS-LJQANCHMSA-N 453.637 5.082 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SC1c2ccccc2-c2ccccc21 13108011 MDVNKHOGBDPXHR-UHFFFAOYSA-N 473.617 7.439 0 40 JKAB CCCCc1ccc(Nc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1 13131568 AJQZVMHZXCSVQA-UHFFFAOYSA-N 458.631 6.277 0 40 JKAB Clc1ccc([C@]2(Cn3ccnc3)OC[C@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 13207499 GNZHVEIGGFMLSP-JYFHCDHNSA-N 481.379 6.204 0 40 JKAB in-man COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)Cc2cccs2)c1 13497941 OWGVTLSWOOIPNW-AREMUKBSSA-N 497.060 5.782 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1 13498057 FLESDJAVGNWJFC-AREMUKBSSA-N 462.615 5.441 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499556 BYHSGEUDOPSYQR-DEOSSOPVSA-N 476.625 5.413 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500305 KGJSYRNSIQEUQF-MUUNZHRXSA-N 492.627 5.271 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500928 MBTJTFVWIYAGAW-XMMPIXPASA-N 474.609 5.383 0 40 JKAB COc1ccccc1CN1C(=O)N(c2ccccc2)[C@H](N(O)C(=O)Nc2ccccc2)C1(C)C 13511667 ZXNWLVKTMHZUNN-HSZRJFAPSA-N 460.534 5.165 0 40 JKAB Cc1cccc(N2CCN(c3c4c(nc5cc(-c6ccc(F)cc6)nn35)CCCC4)CC2)c1C 13562780 GWRGXGLTVUPSNB-UHFFFAOYSA-N 455.581 5.358 0 40 JKAB COc1cccc(-c2ocnc2C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 13565436 IAWQZKRRQJTSIZ-UHFFFAOYSA-N 489.522 5.176 0 40 JKAB CCC(=O)Nc1cc(C(=O)CSc2nnc(-c3cccs3)c(-c3cccs3)n2)ccc1OC 13566461 JBMNYOKTOKAGIA-UHFFFAOYSA-N 496.639 5.661 0 40 JKAB CCC[C@@H](C)NC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584464 MAKVOKFJUIHQAG-OAHLLOKOSA-N 465.040 5.439 0 40 JKAB Cc1ccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 13675303 IXJGGCGAXDMLAJ-OAQYLSRUSA-N 478.658 6.201 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(C)cc1 13713593 DXNTYQLBOGIISQ-BJKOFHAPSA-N 456.546 6.007 0 40 JKAB Clc1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)c1 13786852 BUULQEGIVKOLHY-XXBNENTESA-N 483.749 6.074 0 40 JKAB COc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 13787095 IXBALEIDQQGARE-FSSWDIPSSA-N 469.324 5.053 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1C1CCCCC1 13943858 YFNTTXAHQRWLJI-MHZLTWQESA-N 475.419 8.020 0 40 JKAB O=C(CSc1ncccn1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2 14076786 RXHCXCMNVDSGNS-UHFFFAOYSA-N 458.996 5.053 0 40 JKAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 14274135 YSUMZDNVOMKQQY-UHFFFAOYSA-N 499.423 6.311 0 40 JKAB Cc1c(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 14357685 FETHIABTNJWOFL-IUODEOHRSA-N 496.576 6.204 0 40 JKAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 14397366 KNFLHHYSJFBVDA-HSZRJFAPSA-N 488.993 5.254 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1ccc(-c2nc3ccccc3s2)cc1 14778936 CMIOLRXQTOOPJC-UHFFFAOYSA-N 459.958 6.843 0 40 JKAB Cc1ccc2oc(C(=O)Nc3nc(-c4ccc(I)o4)ns3)c(C)c2c1 15859969 OQCRPFLEKLZRNA-UHFFFAOYSA-N 465.272 5.018 0 40 JKAB COc1cccc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1OCc1ccccc1F 16348777 DBPQBQAAKTXXKL-UHFFFAOYSA-N 484.596 7.611 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OCC 16741299 HIYKLXNYBNSDKA-SANMLTNESA-N 484.552 5.824 0 40 JKAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1 17191229 JILBBQNHXMKIQW-UHFFFAOYSA-N 460.477 5.099 0 40 JKAB COc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccccc2Br)c1 17198056 ARMCITBGAXTYDL-UHFFFAOYSA-N 463.331 5.146 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)c(Cl)c1 20454765 OKAXSBWHGIGTAB-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 20481057 HHNAFADJEUQRHG-MHZLTWQESA-N 476.642 5.388 0 40 JKAB Cc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c(C)c1 20492806 WXHCYEXLNWKSDT-KRWDZBQOSA-N 483.461 5.029 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1 20493029 KTUZQPVHSIFDHR-XMMPIXPASA-N 466.603 5.038 0 40 JKAB CCOc1ccc(NC(=O)N2CCC3(CC2)N=C(SCC)C(c2ccc(C)c(C)c2)=N3)cc1 20578223 DKNWVAHWFGLMBB-UHFFFAOYSA-N 464.635 5.681 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(OC)cc4)cc3n2)cc1 20611036 WNVONDISCNTXCI-CXUHLZMHSA-N 455.562 5.236 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(C)s3)c3cc(Br)ccc32)cc1 21344039 LBKXWDHRRGZENM-HSZRJFAPSA-N 470.388 5.135 0 40 JKAB Cc1ccc(OCCNC(=O)Nc2cccc(NC(=O)NCCOc3ccc(C)c(C)c3)c2)cc1C 22078768 KIBVWRADNCJXTO-UHFFFAOYSA-N 490.604 5.321 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)NC(c1ccccc1)c1ccccc1 22503528 KLVKXQMIFHPJKB-UHFFFAOYSA-N 497.620 5.739 0 40 JKAB Cc1nc(NC(=O)c2cccc3c(Br)cccc23)ccc1I 22578652 LQPWADGJUSYNLQ-UHFFFAOYSA-N 467.104 5.163 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc3ccccc3c2)cc1 22714262 QEPOSYIYNCDGEQ-UHFFFAOYSA-N 478.375 7.170 0 40 JKAB CCn1c(C)cc(C(=O)CSc2nnc(CNc3cccc(OC)c3)n2C2CCCCC2)c1C 22719476 HUJGPRZQKHPMFG-UHFFFAOYSA-N 481.666 5.817 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 27663962 RXJJAANDXZSKDJ-LJQANCHMSA-N 464.370 5.083 0 40 JKAB O=c1/c(=C\c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)sc2nc(Cc3ccccc3)nn12 28166515 XCFOWCDHGSLUFC-XDHOZWIPSA-N 487.890 5.222 0 40 JKAB CC(=O)c1cccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)c1 28209151 BXIIJODVLPXNSH-UHFFFAOYSA-N 482.558 5.320 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1)c1ccc(OC)cc1 30848648 LXIJEXDNHZQWGZ-OAQYLSRUSA-N 472.994 5.339 0 40 JKAB C[C@H](C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)n1cnc2ccccc21 31834596 PPLXXJVTZAJPSK-OAHLLOKOSA-N 452.436 5.507 0 40 JKAB COc1cc(CN(Cc2ccco2)c2ncnc3c2cnn3-c2cc(C)ccc2C)cc(OC)c1OC 32620488 AVMKODCEPOFAIK-UHFFFAOYSA-N 499.571 5.258 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(SCc3c(Cl)cccc3Cl)s2)c1 32727406 WCUCUBJZHANDRC-UHFFFAOYSA-N 472.444 5.877 0 40 JKAB COc1ccc(CN(Cc2nnc(-c3ccccc3Br)o2)[C@@H](C)Cc2cccs2)cc1 32836179 SRXMKAKKYPAOAJ-KRWDZBQOSA-N 498.446 6.203 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cccc(C)c4)cc3s2)c1 33019142 LFUUICJIPPFLCK-UHFFFAOYSA-N 476.627 6.596 0 40 JKAB CCc1ccccc1OCC(=O)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1 33025881 LZYLTDOQZYOQTN-UHFFFAOYSA-N 479.989 5.220 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2c3ccccc3cc3ccccc23)C1=O)Nc1ccc(F)cc1F 33558236 ACNIYSOAFKGMCH-YDZHTSKRSA-N 474.488 5.946 0 40 JKAB COc1cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc(Br)c1OC 33648067 ZGLOPBILIOFDLX-UHFFFAOYSA-N 455.304 5.173 0 40 JKAB CCOc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCc1cccc(Cl)c1 33861692 XCSGAORBGHYBJK-UHFFFAOYSA-N 482.871 6.488 0 40 JKAB Fc1ccc([C@@H](c2nnnn2C2CCCCC2)N(Cc2ccc(Cl)cc2)C[C@H]2CCCO2)cc1 33936909 IVYPRBAHEYHSQN-RPBOFIJWSA-N 484.019 5.741 0 40 JKAB CCc1ccc(NC(=O)CSC2=NC3(CCN(CC)CC3)N=C2c2ccc(Cl)cc2)cc1 35372659 NJNSPNZPTVYTNO-UHFFFAOYSA-N 469.054 5.288 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 38756850 DTBVIEOKEFBILJ-XMMPIXPASA-N 450.604 5.075 0 40 JKAB O=C(Nc1ccc(I)cc1)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 38834830 LNRXORDJTXLRJD-CYBMUJFWSA-N 489.184 5.449 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 39747834 FEBPKCHKKRKBPX-UHFFFAOYSA-N 465.062 6.791 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1 40717651 BSQUXASMQVNSHJ-UHFFFAOYSA-N 465.981 5.547 0 40 JKAB CCOC(=O)CN1[C@@H](c2ccccc2Cl)Nc2ccc(Br)cc2[C@H]1c1ccccc1 49563693 LZVYYGKXLJBVMU-RPWUZVMVSA-N 485.809 6.181 0 40 JKAB Cc1nn2c(N3CCN(Cc4ccc(Cl)cc4)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1 54274603 IVEOYDSMWFCVJL-UHFFFAOYSA-N 474.052 5.978 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)c3)nn12 57316895 KXECDRLXUQLNEA-UHFFFAOYSA-N 484.368 6.234 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)NCCC1=CCCCC1 57472621 KHAOYHFPPGSIKW-UHFFFAOYSA-N 468.022 5.197 0 40 JKAB Cc1cccc(N(C)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1 57472806 KCZPCTMJPFLELK-UHFFFAOYSA-N 463.990 5.162 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641838 WFJQYAYZLCZUPA-AREMUKBSSA-N 486.664 5.738 0 40 JKAB CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)N(C)Cc1ccc(C)cc1 58278402 KHQODDOLNAXOAM-UHFFFAOYSA-N 476.598 5.444 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(=O)(=O)c2ccccc2)cc1C 59382415 QLGUJIDDRMEREU-UHFFFAOYSA-N 484.577 6.037 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4c(C)cc(C)cc4C)sc3c2)c1 59459163 RHUMXXKHPOHLCD-UHFFFAOYSA-N 475.639 6.513 0 40 JKAB CCCCOc1ccc(OC)cc1NC(=O)c1oc2ccccc2c1CSc1nnc(C)s1 62566507 XEWUYRZRBKHJQF-UHFFFAOYSA-N 483.615 6.325 0 40 JKAB Cc1cccc(-c2noc(-c3cn(Cc4ccc(NC(=O)Nc5ccc6c(c5)OCO6)cc4)cn3)n2)c1 64860081 OPTVBBUJETXALD-UHFFFAOYSA-N 494.511 5.330 0 40 JKAB C[C@H](CCC(=O)Nc1cccnc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 70666288 VVEBJZDKDJCYQK-FKKYTCBOSA-N 468.682 5.427 0 40 JKAB biogenic CCOc1ccc([C@@H]2CC(c3c(C)nc4ccccc4c3-c3ccc(C)cc3)=NN2C(=O)COC)cc1 95946308 SPUMGHDOAIKBJD-NDEPHWFRSA-N 493.607 6.241 0 40 JKAB COC(=O)C[C@@H](c1ccc(C(C)C)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96116035 RBDXOBILZBRSAO-FQEVSTJZSA-N 458.510 5.690 0 40 JKAB biogenic CC(=O)N(c1nc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cs1)c1cccc(C)c1C 96924520 QTBCJRVUQPQQRT-AQTBWJFISA-N 477.611 6.460 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]5[C@@]6(C)CCC[C@@](C)(C(=O)O)[C@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)cc1 100749791 YAHGOSRWKWIBRM-QKFRLBDFSA-N 489.656 6.010 0 40 JKAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 101167434 LWODHHPUMNDSQK-VSKRKVRLSA-N 453.325 5.353 0 40 JKAB Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2ON1c1ccccc1 101249750 JKWILGWXNXPJPA-BDTNDASRSA-N 452.432 5.065 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CCC3)c1 103004816 BXJBVYOTKFVDOG-MNDPQUGUSA-N 452.510 5.809 0 40 JKAB Oc1cc2c(cc1Cl)[C@H](c1ccccc1)[C@@H]1CCC[C@@H]3[C@@H](c4ccccc4)NC(=S)N[C@]13O2 103007060 OJVFCCKMQFSLLN-RYEKIXQFSA-N 477.029 5.902 0 40 JKAB C[C@@H](NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103012801 VCTLWRVWJKWCLW-RBIXGPFMSA-N 451.570 6.240 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCCOc1ccccc1 106680592 VMZYFZIZYQTYOT-BWAHOGKJSA-N 475.566 5.780 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(C)c1 106687682 FCRAHPQJIQHRNG-OYKKKHCWSA-N 479.985 6.473 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OCC(C)C 106725006 RCZJDVSGQBGYIO-MTJSOVHGSA-N 490.419 6.119 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1 107618033 BJKFEWKYBZKHSK-HSZRJFAPSA-N 450.560 5.432 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCCOc2ccccc2Cl)cc1 108227278 MEMWELVOCPVBBN-QFIPXVFZSA-N 470.978 5.566 0 40 JKAB O=C(O[C@H]1CCc2c(cc3ccc4cccc5ccc2c3c45)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 136198809 UVSLXJSTZCHCPR-NYDCQLBNSA-N 496.562 7.654 0 40 JKAB in-vitro CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 222447140 YJURFDAREIKJRD-MUUNZHRXSA-N 456.630 5.849 0 40 JKAB CC[C@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccc2c(c1)CCCC2 223104010 IIBMQGXWDYAHLX-VWLOTQADSA-N 459.461 6.352 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 223368943 GKMAGLSYYVLWQO-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223428897 WUTAVAKKMPTXFE-RUZDIDTESA-N 469.412 5.832 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCCc1ccc(OC)c(OC)c1)c1ccccc1 223482090 VGVFDTQHAXSCBT-NDEPHWFRSA-N 492.591 5.072 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 223494597 GBMGVNRDOUYALC-HXUWFJFHSA-N 469.840 5.911 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccccn1 223550531 VMGFYIYBYPJMJM-RRPNLBNLSA-N 461.594 5.593 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)cc1 223704526 IMXDORIMZWARGJ-AMGIVPHBSA-N 476.592 5.068 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 223713034 WCCYFQRWDYULCK-RPBOFIJWSA-N 497.064 5.377 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 223793763 CJTDEVFYPWNOPX-IBGZPJMESA-N 459.055 5.358 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223815652 AXDDLMCVYIQUJD-DEOSSOPVSA-N 456.602 5.226 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 223836210 ASAKIFZLENFBMP-UIOOFZCWSA-N 499.592 5.924 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)OC)cc3)o2)cc1 223841892 GGMUCEIGUKERHR-CLJLJLNGSA-N 499.592 5.704 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1C 223908841 DITYEZSJHLGJRX-SXOMAYOGSA-N 467.642 5.732 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 224012769 OPBLHFJXSDDLHN-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)c1 224311990 QLLSUFWJLYXYEQ-CLJLJLNGSA-N 454.599 5.675 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 224360148 GEMHBKWDVXNRCA-CLJLJLNGSA-N 495.677 6.783 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 224419685 KPCOHMDQRGMTEW-LJQANCHMSA-N 485.455 6.269 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 224436597 ZZGWBIDXENVEQO-XMMPIXPASA-N 491.459 6.019 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1COc1ccccc1C(C)(C)C 224516480 ZVYYANIBTCQYAT-QFIPXVFZSA-N 459.630 6.713 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 224693900 KIRMQYCYFGVBKK-HSZRJFAPSA-N 459.030 5.224 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)ccc1Br 224925261 UJLQBRIEZRXHQM-SFTDATJTSA-N 469.452 5.886 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1nccs1 225036771 SIFCXNSDYREMKJ-BJKOFHAPSA-N 488.686 5.420 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 225138624 QFQLAQXLPZEYNV-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 225150337 OSDZFJFXMVSPTF-NFQMXDRXSA-N 456.586 5.853 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 225694146 UWUNBBYIOYPFDV-YWZLYKJASA-N 469.384 5.233 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Cl)s1)Nc1cccc2ccccc12 225698386 BOVGEAFVILPYDG-ZEQRLZLVSA-N 493.057 5.951 0 40 JKAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N[C@H]3CC4(CCCCC4)Oc4ccccc43)ccc21 225701180 VOLAZCWBFONFCM-IBGZPJMESA-N 472.632 5.149 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12 225726624 KYLRQAHKUXMPSU-FQEVSTJZSA-N 495.461 5.724 0 40 JKAB C[C@H](NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 225844594 JLNIVOVUIBLCBJ-HNNXBMFYSA-N 475.397 5.236 0 40 JKAB C[C@@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225934744 VMKXTHXWPTXIAU-GOSISDBHSA-N 473.090 5.376 0 40 JKAB O=C(c1ccccc1Cn1cccn1)N1CCC[C@H](c2cccc(Cc3ccccc3F)n2)C1 257203232 APDSEEURZFODFK-QHCPKHFHSA-N 454.549 5.076 0 40 JKAB C[C@@]1(Cc2ccc(F)cc2)C[C@H]2[C@H](CCCN2C(=O)CCCc2cn[nH]c2)N1c1ccccc1 257279082 OEYMOANRFJKORQ-UNCTUWKVSA-N 460.597 5.143 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3ncccc13)C2)C1(c2cccc(F)c2)CCOCC1 257282273 OTCBBDNEHKHAOX-DQEYMECFSA-N 458.577 5.434 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccccc2)CCCN(C(=O)c2c(F)cccc2F)C1 257301668 RZIGVUIBIVWZOP-GDLZYMKVSA-N 492.566 5.315 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3ccc4cc[nH]c4c3)C2)ccc1Cl 257344256 ZWIBRIFINVEFOY-NDEPHWFRSA-N 496.051 5.040 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Br)c1OC(C)C 408553576 ATZPYPORRNQVHN-HXUWFJFHSA-N 470.816 6.067 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(Br)cc2CNc2cccc(C(=O)O)c2)c1 408612635 TWPKKYXUQMTDTB-UHFFFAOYSA-N 469.335 5.085 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(Cl)c1Cl 408613898 YKNGUIGCSNKNAF-UHFFFAOYSA-N 466.430 6.271 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)cc3C)c(Cl)c2)cc1 408618364 FXBQQZWHCJRRGA-UHFFFAOYSA-N 488.993 5.174 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)c2ccc(C)cc2C)cc1 408625223 IMCQYPHONLTALH-UHFFFAOYSA-N 498.648 5.713 0 40 JKAB CCc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4cc(C)ccc4C(C)C)cc3)CC2=O)cc1 408639113 FHGXGGZRJOFFQJ-JOCHJYFZSA-N 456.586 6.465 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1cccc(Cl)c1Cl 408665160 UYTCSBJCOROTER-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408694121 BXXRKEAVVRVHBY-NRFANRHFSA-N 489.391 5.046 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc(Cl)cc2Cl)nc1-c1ccc(F)cc1 408694809 MODOHBNLKWXTFJ-UHFFFAOYSA-N 475.738 6.594 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cc(Cl)ccc3C)nn2-c2ccc(C)c(Cl)c2)cc1 408698861 QCWAIMLCWQMTRV-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704621 QOTJZOHRRVBCTO-HSZRJFAPSA-N 457.382 6.020 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccc(C)cc1 408817666 WTKJABJIUZYIEY-GRSHGNNSSA-N 462.365 5.401 0 40 JKAB COc1ccc(/C=C2/N=C(c3sc4cc(Br)ccc4c3Cl)OC2=O)c(OC)c1 408848250 VCRFTBIZSRWSTD-VGOFMYFVSA-N 478.751 5.679 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(F)cc2)N[C@H]1c1cccc(Br)c1 408985889 BJODGJPLZRNHQP-IBGZPJMESA-N 463.372 5.359 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)cc(I)c1OC 408988617 IOHVIFPDFHBOIV-UHFFFAOYSA-N 496.370 5.345 0 40 JKAB O=C(O)c1ccc(COc2ccc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)cc2)cc1 409006379 JFLYLKXNRZAWOD-KQWNVCNZSA-N 459.523 5.243 0 40 JKAB COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccc(-c4ccccc4)cc3)sc1C2 409053793 POVMCVKFEPFSQX-UHFFFAOYSA-N 477.383 6.405 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)cc1 409083190 UWFZUMDVPWAILF-TUXGATLDSA-N 489.615 6.516 0 40 JKAB Cc1cccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)c1 409116626 KWQXYHZSCKHPAJ-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccc(C)c(C)c2)cc1 409116905 MQKCBUPKWQRACZ-UHFFFAOYSA-N 484.621 6.113 0 40 JKAB CCOc1ccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 409121025 VHRNHEYYLGBXGP-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CCc1ccc(NCc2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)cc1 409136503 UXFFZISWNMPWEF-UHFFFAOYSA-N 460.799 6.865 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1CCCc1ccccc1 409143620 MUEAEKLIEUHQSX-RCCKNPSSSA-N 457.473 6.635 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccccc3-c3ccccc3)cc2)cc1 409181595 DCIRHJGOPPGVMV-UHFFFAOYSA-N 450.490 5.921 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(F)cc1 409230645 DTYULPPXISVDMO-OEAKJJBVSA-N 460.505 5.205 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1C 409354813 ACEWZBRWHZNPSW-UHFFFAOYSA-N 479.433 5.345 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc1C 409381439 MFMKYOGXYUJZIA-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB CCc1ccc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(Cc3ccccc3OC)n2)c1 585264788 MWYUNRXKYNXJEY-UHFFFAOYSA-N 476.960 5.953 0 40 JKAB O=C(c1ccccn1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3)C2)CC1 643569207 NIXUSSOYLLQWII-UHFFFAOYSA-N 483.656 5.612 0 40 JKAB CCOc1ccc(CN2CCCCCCCN(C(=O)C(C)C)c3ccc(C(=O)O)cc3C2)cc1 643583174 UXFJBKYZLAMYQY-UHFFFAOYSA-N 466.622 5.739 0 40 JKAB CC1=CC(C)(C)N2C(=O)[C@]3(C=C(c4ccccc4)N(c4ccccc4)C(=S)N3)c3cccc1c32 2033970195 ZPVMNYDDPWEDNL-LJAQVGFWSA-N 463.606 5.860 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)N[C@@H](C)c3ccccc3)cc12 884629 DCGSUZIKBCCBGD-IBGZPJMESA-N 461.656 5.844 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2Cc2ccccc2)cc1 899496 FKSRLBJKEUPJKF-UHFFFAOYSA-N 488.613 5.343 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2Cc2ccccc2)c1 916251 SVHGJCPDBXYMAR-UHFFFAOYSA-N 458.587 5.253 0 40 JKAB CC[C@H](C(=O)OCc1ccccc1)n1cnc2sc(C(=O)Nc3ccccc3C)c(C)c2c1=O 958460 CVTLGPZVXSWIMQ-HXUWFJFHSA-N 475.570 5.022 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ncnc4sc5c(c34)CCCC5)cc2)cc1OC 968814 QGIUSBRSBQESSB-UHFFFAOYSA-N 461.543 5.632 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 1331588 IUDUMJVBWCHSLU-MHZLTWQESA-N 472.585 5.829 0 40 JKAB Cc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(F)cc1 1332132 QWOCYGLBWDNUOP-XMMPIXPASA-N 458.468 5.090 0 40 JKAB Cc1cccc(CCN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 1341693 MURHYOHMKCTMNR-SANMLTNESA-N 462.565 5.602 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1374996 YQJYFKZJUHNBHA-DEOSSOPVSA-N 458.610 5.040 0 40 JKAB COc1cccc(Cn2cnc3c(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)c(C)c(C)cc32)c1 1391914 ABAWMOHWAAMSEK-UHFFFAOYSA-N 490.412 5.818 0 40 JKAB Cc1ccc(CS(=O)(=O)c2nnc(COc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1 1396271 ISTZWLHSVDBSLW-UHFFFAOYSA-N 487.503 5.147 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1c1ccccc1)c1ccc(Br)cc1 1443988 ZSJGBXSGVTXCSJ-FQEVSTJZSA-N 465.372 5.229 0 40 JKAB aggregator CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(Cl)c(Cl)c2)n2c1Cc1ccccc1C2 1574912 GLEUIBHWRJBULF-UHFFFAOYSA-N 488.371 5.126 0 40 JKAB S=C(NCN(c1ccccc1)c1ccccc1)C(=S)NCN(c1ccccc1)c1ccccc1 1679677 BBYILGZMXVXLQC-UHFFFAOYSA-N 482.678 6.412 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COc4ccc(Br)cc4)cc3)sc2c1 1738374 GETRAUPNSFZSQN-UHFFFAOYSA-N 453.361 6.052 0 40 JKAB CC(C)OC(=O)COc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc2c1 1748320 ZTGCXVQZNJEKBY-UHFFFAOYSA-N 498.453 6.602 0 40 JKAB Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4ccc(Br)cc4)ccc3c2=O)c1 1774661 ZXCRJDRBDKRPGP-UHFFFAOYSA-N 465.299 6.184 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=O)c4cccc5c(Br)cccc45)c3)nc2c1 2081712 RVONRTAGNKLEAZ-UHFFFAOYSA-N 457.327 6.971 0 40 JKAB Cc1cccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nc3sc(C)c(C)c3c2=O)c1 2143331 VXEKXRGXZTVFAY-UHFFFAOYSA-N 461.439 6.972 0 40 JKAB Cc1c(NC(=O)COc2ccc(C3CCCCC3)cc2)cccc1-c1nc2ccccc2s1 2144626 SYASSUOCJYPDIK-UHFFFAOYSA-N 456.611 7.337 0 40 JKAB CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12 2148032 OEIUJEHBIFAQNV-XMMPIXPASA-N 499.563 5.611 0 40 JKAB biogenic COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1 2245077 IZTZYBZRKBGMES-RPWUZVMVSA-N 489.000 5.844 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OC)c(COc3ccccc3F)c2)cc1 2272098 UODHGCATDREVSD-NDEPHWFRSA-N 484.527 6.193 0 40 JKAB CC(C)CCSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCCC1)Cc1ccccc1-2 2293681 NEWFAFIFDRRTGN-UHFFFAOYSA-N 450.692 7.312 0 40 JKAB Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccccc2)cc1 2302777 GTKOIKBHPMURHF-LJAQVGFWSA-N 494.602 7.284 0 40 JKAB Cc1nnc(Sc2nc(Nc3ccc(Cl)cc3)nc(Nc3ccc(Cl)cc3)n2)s1 2318025 MSTLDBVWEBIBBT-UHFFFAOYSA-N 462.391 5.977 0 40 JKAB CC(C)Cc1nc2sc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc3c2c2c1CCCC2 2319303 KGKICTBSMSREAX-UHFFFAOYSA-N 492.692 7.524 0 40 JKAB O=C(N[C@@H](c1ccccc1)c1ccc(Br)cc1)C(O)(c1ccccc1)c1ccccc1 2375725 TWGWTTZNKDHFCY-VWLOTQADSA-N 472.382 5.591 0 40 JKAB CC(C)(C)OC(=O)Nc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2385674 WYLWBBYGCWMWES-DEOSSOPVSA-N 488.540 5.698 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1OC 2422503 RGAWGJPETQDREB-IBGZPJMESA-N 482.945 5.287 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1 2476104 QMRBIBYOKMUPSC-UHFFFAOYSA-N 488.660 5.277 0 40 JKAB CC(C)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2704334 XUNWIFHAUPTVOP-VWLOTQADSA-N 453.494 5.391 0 40 JKAB COc1ccc(CC(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2C(C)(C)C)cc1OC 2718616 KNEVMQNJPURYAH-UHFFFAOYSA-N 475.010 5.916 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2c1CCCCCC2 2745072 BYPAWKFSSMTVSY-UHFFFAOYSA-N 489.634 6.032 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5F)CC4)ncnc32)cc1 2974907 OSKIVAMYLHFRRU-UHFFFAOYSA-N 493.586 5.952 0 40 JKAB Cc1cc(Nc2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)n(-c2ccccc2)n1 3195955 FXLJSBZXDWTTIE-UHFFFAOYSA-N 461.573 5.194 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc21 3215617 CBNKDVHCNRVNFR-UHFFFAOYSA-N 475.614 5.631 0 40 JKAB O=C(Nc1ccccc1N(CCc1ccccc1)C(=O)c1ccc(F)cc1)c1ccc(F)cc1 3238165 PGKZYEQCRULCQU-UHFFFAOYSA-N 456.492 6.107 0 40 JKAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(=O)NC2CCCC2)c(C)c1 3286695 LURCYZIYGTYRKU-UHFFFAOYSA-N 470.642 5.779 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)c(Cl)c1)N1C(=N2)C(O)=Nc2ccccc21 3289944 BPRAJYXGVMRGRJ-QFIPXVFZSA-N 474.351 6.729 0 40 JKAB C[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)Nc1cccc(C(F)(F)F)c1 3304853 XPCNEJTZIWBAJS-INIZCTEOSA-N 480.446 5.137 0 40 JKAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2ccc(Cl)cc2Cl)c1 3353979 JHKNBYFMBSGPJK-HNNXBMFYSA-N 475.397 5.063 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C(=O)c2ccccc2)c2ccccc2)nnc1-c1ccncc1 3378979 OVYCZDQNEUVKFX-SANMLTNESA-N 462.578 6.354 0 40 JKAB Cc1ccc(-n2c(SC[C@H]3COc4ccccc4O3)nc3sc(C)c(C)c3c2=O)c(C)c1 3442387 VVDPCRCFIXAQDJ-GOSISDBHSA-N 464.612 5.613 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(COc3ccccc3)n2-c2ccc(C)cc2)cc1 6280244 FVIZWYHXLCGGGL-FQEVSTJZSA-N 486.597 5.477 0 40 JKAB Cn1c(SCc2cccc(Br)c2)nnc1-c1ccc(NC(=O)c2ccc(F)cc2)cc1 8438227 WXVQHXXTSLRHHL-UHFFFAOYSA-N 497.393 5.928 0 40 JKAB CC1=CC(=O)O[C@@H]2C=C(OCCCCCCCCOC3=C[C@H]4OC(=O)C=C(C)[C@H]4C=C3)C=C[C@@H]12 8439351 URWAYUXQNQLNOT-XDZVQPMWSA-N 466.574 5.243 0 40 JKAB CC(=O)C1=NN(c2ccc(Br)cc2)[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 8442450 KEVDKNGRQHVBLY-DEOSSOPVSA-N 491.414 5.960 0 40 JKAB C=Cc1ccc(CSc2nc(-c3ccc(Cl)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 8589144 LMWNMDKAVBOUOF-UHFFFAOYSA-N 488.012 6.625 0 40 JKAB Cc1ccc(N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccc(F)cc2)cc1 8590051 AYJAGPYZMHVWFE-QHCPKHFHSA-N 488.584 5.498 0 40 JKAB Cc1ccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)oc2c1C 8612392 OODKZDYSKKUSQH-UHFFFAOYSA-N 486.593 5.532 0 40 JKAB O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1ccccc1Cc1ccccc1 8629536 NENNKQSYRDBHNK-UHFFFAOYSA-N 492.984 5.057 0 40 JKAB CC(C)N(C(=O)Cn1c([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21)c1ccccc1 8755991 XUDRXXSUUPGVPU-FQEVSTJZSA-N 487.003 5.652 0 40 JKAB CCCC1CCC(c2ccc(-c3ccc(OC(=O)c4cncc(Br)c4)cc3)cc2)CC1 8781429 JDNJVBQJMDFIQX-UHFFFAOYSA-N 478.430 7.804 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2csc(-c3ccccc3)n2)ccc1C 8826180 BZENBJOMHQYOQN-UHFFFAOYSA-N 493.610 5.109 0 40 JKAB Cc1ccc(-n2c(SCc3cc(Cl)cc4c3OCOC4)nnc2-c2cccnc2)c(C)c1 8826264 FEBZWFOGQYWIHK-UHFFFAOYSA-N 464.978 5.758 0 40 JKAB CCCCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(C)n2)c1 8845991 TXNNJVWYWXCTGJ-DEOSSOPVSA-N 458.489 5.564 0 40 JKAB O=C(Nc1nc2ccc(NC(=O)c3ccc(-c4ccccc4Cl)o3)cc2s1)c1ccco1 8902770 BQVUHOVRIYAOOU-UHFFFAOYSA-N 463.902 6.307 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OCc4ccccc4)c(OC)c2)N3)C1 8919888 HDIJGHQJURBOCL-IBVKSMDESA-N 490.669 7.306 0 40 JKAB Cc1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]5[C@](C=C4C(C)C)(CC[C@H]4[C@](C)(C(=O)O)CCC[C@]54C)[C@@H]3C2=O)c1 9033575 MRRXYEYSIFOGFP-XNNROGHKSA-N 489.656 6.010 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)Nc2ccccn2)c1 9096592 QGHCVKDEFKSQRP-LJAQVGFWSA-N 488.547 5.422 0 40 JKAB Brc1ccc2c(c1)[C@@H]1CC(c3ccc4c(c3)OCO4)=NN1[C@@H](c1cccs1)O2 9158172 NYNYFHDDZPGMIR-HRAATJIYSA-N 455.333 5.482 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1OC 9202594 RKYWNELJKCPCCN-UHFFFAOYSA-N 480.362 6.042 0 40 JKAB C/C(Cl)=C\CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)C[C@@H](C(C)C)OC3 9215838 NPYVTVIQGTYRJZ-KWJIGKFDSA-N 461.052 6.088 0 40 JKAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(F)c(Cl)c1 9250450 SCUZGFCNQQKNLE-UHFFFAOYSA-N 458.942 5.417 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 9410361 VSIHVXJNRRILEB-IUODEOHRSA-N 478.780 6.061 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C)c3ccccc3C2(C)c2ccccc21 9425857 DPROWWOLCDAHMY-CCSVULQMSA-N 465.549 5.033 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)COCc1cc(-c2cccs2)on1 9436408 QRHVDXTZGJKNML-UHFFFAOYSA-N 456.955 5.073 0 40 JKAB FC(F)(F)c1cc(Cl)c2nnc(SCc3nnc(-c4ccc(Br)cc4)o3)n2c1 9465204 NNVNNMJZSSKELO-UHFFFAOYSA-N 490.692 5.506 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccc(Cl)c2)N2N=CNC2=N3)cc1OC 9500515 HHLHMTXLWUGYLE-DQEYMECFSA-N 472.932 5.161 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 9517673 GLVJJTQKQAKHTE-UHFFFAOYSA-N 463.872 5.219 0 40 JKAB O=C(NCc1nnc(SCc2ccc(Cl)cc2Cl)o1)c1cccc(C(F)(F)F)c1 9518618 RQOFUVKOHLMBNZ-UHFFFAOYSA-N 462.280 5.618 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccc(Cl)cc1)Nc1ccc(F)cc1F 9599207 YLHQXJODVPEZHN-UHFFFAOYSA-N 461.965 6.242 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nc3ccc(F)cc3s2)ccc1Cl 9631911 XFXLMWDQOLOZON-UHFFFAOYSA-N 475.954 5.166 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1cnc2ccc(F)cc2c1N1CCN(Cc2ccccc2)CC1 9834777 PJIMXOPFXSKGDB-UHFFFAOYSA-N 496.007 5.182 0 40 JKAB O=C(CSc1ccccn1)Nc1ccc(-c2ccc(NC(=O)CSc3ccccn3)cc2)cc1 9861264 APVWMOSAMXYICM-UHFFFAOYSA-N 486.622 5.605 0 40 JKAB CCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(=O)Cc3ccccc3)n2)cc1 9948630 SYINILPYPUUECO-UHFFFAOYSA-N 485.588 5.183 0 40 JKAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC 10131062 VYJRSNIUSHGISF-VCRXTVNUSA-N 474.966 5.201 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC 10131066 VYJRSNIUSHGISF-YQNUULROSA-N 474.966 5.201 0 40 JKAB CC(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 10331226 TXYQWTNTLKXMOW-UHFFFAOYSA-N 456.995 5.836 0 40 JKAB CC(C)n1c(SCC(=O)N(C)Cc2ccc(Br)cc2)nc2cc(Cl)ccc2c1=O 10870343 XNWKZAHRBZZMIX-UHFFFAOYSA-N 494.842 5.144 0 40 JKAB CN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1 11667185 NWWJDWUMJZVPOP-UHFFFAOYSA-N 457.599 5.514 0 40 JKAB O=C(Nc1cc(Cl)ccc1OC[C@H]1CCCO1)c1cccc(OCCOc2ccccc2)c1 12137914 DMYAZWNDNPLQPQ-HSZRJFAPSA-N 467.949 5.608 0 40 JKAB COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1CN1CCCC[C@@H]1c1cccnc1 12318399 OGINYXKCGXTSFR-IAPPQJPRSA-N 452.602 5.534 0 40 JKAB O=c1[nH]c(=S)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N2 12376613 WDAAMUDSVRRMNI-UHFFFAOYSA-N 484.425 5.146 0 40 JKAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1Cl 12462304 FJHIONDNNNLIEX-XMMPIXPASA-N 452.938 5.267 0 40 JKAB OCCn1c(CSc2ncnc3sc(-c4ccccc4)cc23)nc2ccc(Cl)cc21 12546402 QOXOUIADQFJDQX-UHFFFAOYSA-N 452.992 5.646 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)N3CCc4ccccc4C3)cc12 12584271 KVPAWVFOMPALBK-UHFFFAOYSA-N 455.510 5.240 0 40 JKAB COc1ccc2c(Cl)c(C(=O)O[C@H](C(=O)c3ccccc3)c3ccccc3)sc2c1Cl 12624654 KDYDPFIOSJNFFG-NRFANRHFSA-N 471.361 6.998 0 40 JKAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)C(=O)Nc2ccccc2)[C@@H]2CCCc3ccccc32)o1 12641741 WDHHQVNFOQBLQP-ILBGXUMGSA-N 487.600 5.089 0 40 JKAB O=C(Nc1ccc(F)cc1)N(Cc1ccccc1Cl)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12711053 QHMRIHILDLSYEV-UHFFFAOYSA-N 479.895 5.284 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 12738625 WOURHUYODXILAD-UHFFFAOYSA-N 462.557 5.009 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)[C@@H]1COc2ccccc2O1 12980882 VNTJZXSYICBPPU-SFHVURJKSA-N 488.359 5.133 0 40 JKAB O=C(C1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1)N1CCCCC1 13099086 SIGSWHHTTPEAGC-UHFFFAOYSA-N 483.641 5.649 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c1C 13115409 QUAIGVKJNCONMW-UHFFFAOYSA-N 451.979 5.861 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1oc2ccccc2c1COc1ccccc1 13141202 LJDWOWQSMIUWAA-UHFFFAOYSA-N 461.470 5.068 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4nc5c(s4)CCCC5)n12)CC[C@@H](C)C3 13499819 AFCMFCZXEBDANQ-GFCCVEGCSA-N 498.703 5.092 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CCc3ccccc3)CC(=O)NC3CCCC3)cc12 13502638 MBVXWOMDNIPPIK-UHFFFAOYSA-N 486.641 5.139 0 40 JKAB COc1ccc(CCN(Cc2cc3cc(C)cc(C)c3nc2Cl)C(=O)c2ccccc2OC)cc1 13562011 FKHMJTAHYYTBCC-UHFFFAOYSA-N 489.015 6.407 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](Sc2ccc(NC(=O)/C=C(/C)C(=O)O)cc2)c2ccccc2)cc1 13579260 WHWMSQZBESMOFH-VCLNNIJQSA-N 488.565 5.331 0 40 JKAB CC[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712628 BKWRQCJRDDDZRM-NRFANRHFSA-N 475.035 5.675 0 40 JKAB COc1ccccc1OCc1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@@H]3c1ccccc1 13770669 VWKQMAVNUBYZAS-SANMLTNESA-N 486.531 6.151 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1ncnc2cc(-c3ccc(Cl)cc3)sc12 14095317 QSBDCHGUOCYHLY-UHFFFAOYSA-N 499.017 5.710 0 40 JKAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 14157337 IKKHOXPJUIMMFK-HNNXBMFYSA-N 491.573 5.068 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(C)c4)cc3n2)c(C)c1 14275836 XEAGHVOQAOPKLP-UHFFFAOYSA-N 486.645 5.319 0 40 JKAB O=C(Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cc2ccccc2o1 14276158 GLXIYQUMTOZIKX-UHFFFAOYSA-N 484.364 6.119 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 15912248 QDUABENSOQMDGJ-UHFFFAOYSA-N 484.597 5.686 0 40 JKAB Cc1c(CCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c(=O)oc2c(C)c(OCc3ccccc3)ccc12 15954750 XWJHVXOLYFNZRI-DJUQAAIZSA-N 489.612 5.075 0 40 JKAB biogenic COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 16194113 RIOIBLZPSLNWOC-UHFFFAOYSA-N 475.328 5.129 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCC(=O)c1ccc(Cl)cc1 16492157 BPSXHDIQHLRAEZ-UHFFFAOYSA-N 463.942 6.180 0 40 JKAB CN(CC(=O)Nc1ccccc1Sc1ccccc1)CC(=O)Nc1c(Cl)cccc1Cl 16636150 PDEOBVAVPIPRBV-UHFFFAOYSA-N 474.413 5.654 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1Br 16692151 WPXMNNFFTNSCNK-UHFFFAOYSA-N 470.801 5.238 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)cc1)c1ccccc1Br 16789452 NEGRESZUXOZQSC-UHFFFAOYSA-N 485.794 5.720 0 40 JKAB CCOc1ccc(-c2nc(Cn3ccn4nc(-c5ccc(CC)cc5)cc4c3=O)c(C)o2)cc1OC 16840087 HIUAXLLYOYAWAB-UHFFFAOYSA-N 484.556 5.144 0 40 JKAB Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCN(Cc4ccccc4)CC2)CC[C@H](C)C3)c1 19907265 NLRMHHJBOXRUQH-NRFANRHFSA-N 487.669 5.392 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 20450416 FSJZPRCEPTWFOY-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB CC1CCN(c2ccc(-c3cccc(NS(=O)(=O)c4ccccc4C(F)(F)F)c3)nn2)CC1 20604363 OOPLMLXQMVFYLU-UHFFFAOYSA-N 476.524 5.200 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(Cl)cc2Cl)n2c1nc1ccccc12 20801994 WXDXHHHJTHBFCC-LEWJYISDSA-N 474.388 5.649 0 40 JKAB CN1CCc2nc3sc(C(=O)Nc4cccc(C(F)(F)F)c4)c(N)c3c(-c3cccs3)c2C1 20813774 ZUNCCJRXKHLEER-UHFFFAOYSA-N 488.560 5.866 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)c(C)c1 20895007 FRSXLJVXRHXEAC-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3cccc(Cl)c3)=C(C)Nc3nc4ccccc4n32)cc1OC 20970449 CLEQPSNNVDAORG-DEOSSOPVSA-N 474.948 5.635 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)nnc2c1-c1ccc(Cl)cc1 21006165 GDUABXWFZBVXIK-UHFFFAOYSA-N 475.858 5.171 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3cc(C)c(C)cc3C)c(C)c2)cc1C 22537396 JWJXRRJBVDBMHI-HSZRJFAPSA-N 494.657 5.594 0 40 JKAB Cc1cccc(-n2c(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)nnc2-c2c[nH]c3ccccc23)c1 23631535 JEGXURMGEVDODY-KRWDZBQOSA-N 478.581 5.814 0 40 JKAB FC(F)(F)c1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 25337438 CUOTVPFQJIYIBU-GBXCKJPGSA-N 452.432 5.719 0 40 JKAB CSc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1C(=O)N1CCCCCC1 26120121 YMMNSZSEFQFQNZ-UHFFFAOYSA-N 486.703 5.068 0 40 JKAB O=C(Nc1c(F)cc(Br)cc1Br)c1ccc(Cn2cc(Cl)cn2)cc1 27969566 PFVGCLQJCCGNAW-UHFFFAOYSA-N 487.554 5.501 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](CC(C)C)c3ccccc3)c2C)cc1 30755643 MNHFCNGPNCSXKJ-RUZDIDTESA-N 450.604 5.621 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c2ccccc2)cc1 30756960 ODIYTQCIJJMVRA-GDLZYMKVSA-N 498.648 6.240 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 30866530 VEVWEVZPWOUJTL-XMMPIXPASA-N 466.603 5.517 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3cc(Cl)ccc3C)c2c1 32985751 AQVIEOMYSHNDIR-UHFFFAOYSA-N 474.944 6.058 0 40 JKAB Cc1ccc(C)c(CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CC(C)C)c1 33077000 ABVIWVVFUPDMFT-UHFFFAOYSA-N 451.636 5.347 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 34720342 VZOWFJVHFQXCNS-KRWDZBQOSA-N 463.386 5.186 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 35362067 SFXCIIPEFOZSLD-UHFFFAOYSA-N 471.022 5.601 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(OCc3ccccc3)cc2)N1Cc1cccnc1 38609140 RGTHGYKHYUCNMM-MHZLTWQESA-N 474.516 5.512 0 40 JKAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N(C1CC1)[C@H]1CCCc2ccccc21 40071050 RIAQLVZEPINNSL-FQEVSTJZSA-N 461.612 5.255 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(O)c(-c2nc3cnccc3o2)c1 41091568 XJBWSSTXWHQZSX-UHFFFAOYSA-N 468.307 5.154 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H](C(=O)c4ccccc4)[C@H](c4ccccc4)C[C@H]32)C1 43736097 JWFNKWCLKCAFGV-DKWNKNGBSA-N 496.691 7.774 0 40 JKAB CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 44843474 FQSLSZZSQKKXHX-KRWDZBQOSA-N 472.607 5.254 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)COc3ccc(Cl)cc3Cl)c2)cc1 44945939 YQDHGNBQNKCRTA-UHFFFAOYSA-N 456.369 6.539 0 40 JKAB CC(C)c1ccc(Cn2c(=O)c3sccc3n3c(SCc4ccc(Cl)cc4)nnc23)cc1 45924545 KJJQKLFVHLMCRK-UHFFFAOYSA-N 481.046 6.223 0 40 JKAB COc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)cn2)cc1OC 49421800 AUXCQGJZXJHNGW-UHFFFAOYSA-N 490.947 5.107 0 40 JKAB CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c(C(=O)OCC)c1C 57313060 IJCJMZYZSUDNOH-WYMLVPIESA-N 453.516 5.322 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1 57315788 STRAGFHTCVNBCU-ZRDIBKRKSA-N 481.335 7.059 0 40 JKAB Clc1ccc(-c2nc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)no2)cc1 57963573 UIZBKZGHNQAFBX-UHFFFAOYSA-N 465.991 6.051 0 40 JKAB Cc1ccc(-c2noc(-c3nn(-c4cccc(Br)c4)c(=O)c4ccccc34)n2)cc1C 64949970 URSKWWCJXRNMDS-UHFFFAOYSA-N 473.330 5.482 0 40 JKAB COc1cccc(-c2nc(-c3noc4ccc(C(=O)NCc5ccccc5OC)cc34)co2)c1 96037834 HRXHRXZVMYWBMU-UHFFFAOYSA-N 455.470 5.097 0 40 JKAB COc1ccc(N(C(C)=O)c2nc(/C=C3/N=C(c4ccc(Cl)cc4Cl)OC3=O)cs2)cc1 96634997 AZLUVCAWECKLIV-VXLYETTFSA-N 488.352 5.488 0 40 JKAB C[C@@H](NC(=O)CCSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)c1ccccc1 96935736 JEUPBGYNXZUNFZ-CBTVAOKPSA-N 473.573 5.570 0 40 JKAB O=C(Nc1ccc(C23C[C@H]4C[C@@H](CC(c5ccccc5)(C4)C2)C3)cc1)C(c1ccccc1)c1ccccc1 100484360 BMHWGXOGXJRLOP-UVCBCKOPSA-N 497.682 8.247 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3cccs3)s/c(=N\c3ccccc3)n2C[C@@H]2CCCO2)cc1 100840833 CTHMJOGVCUTKOR-UMQBKLLPSA-N 475.639 6.250 0 40 JKAB O=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc2ccccc2c1 102740521 QUENEMRYTACVHE-ISJGIBHGSA-N 489.358 6.198 0 40 JKAB COc1cc(Br)c(Br)c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c1O 106681368 AJELQBURLYUMCT-AUWJEWJLSA-N 499.180 5.162 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)N1Cc1ccc(F)cc1 106689488 YINATENBHTXRNI-QQXSKIMKSA-N 469.537 6.794 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4c4cccc(=O)o4)[C@@H]3C[C@H](OC(C)=O)[C@@H]2C1 118927282 JIXFLADOJASNHC-VXKWSAJFSA-N 470.606 5.239 0 40 JKAB CCc1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 144804233 WGEBIKYWOAOREB-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc1OCc1c(F)cccc1Cl 214043587 QZFQYHINRNLSHI-YDZHTSKRSA-N 483.948 6.303 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1 214058610 YJLIHIJNRYCBQR-ZVHZXABRSA-N 458.970 6.580 0 40 JKAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223137644 OYAGWSSXSBDPDM-KRWDZBQOSA-N 499.445 5.004 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 223260981 AJSGRIBPYGOLLQ-CUBQBAPOSA-N 488.697 5.783 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 223271514 MULXDXKEGYYEEZ-XMMPIXPASA-N 467.034 5.208 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 223324390 MENGXYCCJAZPCQ-QHCPKHFHSA-N 457.401 5.633 0 40 JKAB O=C(NCCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223362216 ITJHIYFMNGQEGH-PMERELPUSA-N 497.038 6.012 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223406851 FMHYBONFNBSFPN-IBGZPJMESA-N 491.503 6.557 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccccc1OC)c1ccccc1 223415883 CAQJGGINYMFLOX-SANMLTNESA-N 464.993 5.535 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCOc3cccc4ccccc34)c2)cc1 223550058 GYEOHMVRIBXHQW-UHFFFAOYSA-N 495.000 5.411 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223769704 OBGVJILAHLCFKT-IZZNHLLZSA-N 469.614 5.124 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1 223790942 LILFPLUGWKVMRF-IZZNHLLZSA-N 454.599 5.757 0 40 JKAB Cc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223808072 XFNKATXQBCMDCT-LJQANCHMSA-N 459.055 5.607 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cccc(Cl)c1 223890158 NGWAVEMJTLJSGJ-INIZCTEOSA-N 497.886 5.279 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c(C)c1 223970605 DKXZGGOTGFILBO-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224063887 HQFQWKWUGNBCQU-NRFANRHFSA-N 464.650 5.401 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 224195285 KYFFUXXNVVKWMC-VWLOTQADSA-N 452.664 5.403 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 224217266 BHKDPDLPUPWWAJ-LOSJGSFVSA-N 460.002 6.789 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 224349969 HFCUCJJGMBBHJO-CLJLJLNGSA-N 474.029 7.043 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 224387747 VVBHQQOCMNOICV-MRXNPFEDSA-N 453.435 5.275 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1c1ccc(Cl)cc1 224458662 CVRUEBHHBCQDQN-XZOQPEGZSA-N 465.409 6.356 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccc(C(C)(C)C)cc1 224526963 IOHDLPJVKZWJBC-UHFFFAOYSA-N 495.619 8.006 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 224547071 DDEWEVMNECWZPH-BJKOFHAPSA-N 496.419 6.834 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccc(OC)cc1 224601862 VGESSXSGCUVRGD-UHFFFAOYSA-N 459.586 5.768 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 224700615 OYELRXHUOWIKHF-INIZCTEOSA-N 497.463 5.842 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc3ccccc23)[C@@H](C)C(=O)NC2CCCCC2)cc1 224750682 HPZOAELVVFNNLN-QFIPXVFZSA-N 458.602 5.393 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224781027 HATIRDWTRFEIQX-IBGZPJMESA-N 457.014 5.147 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 224845590 CDAQRRKFVIXIGG-OAQYLSRUSA-N 460.593 5.778 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 224872316 VYSXCDKCBHELAD-KRWDZBQOSA-N 495.878 6.446 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 224902234 SLLLDUVSONRBNG-MRXNPFEDSA-N 497.850 5.892 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2Cl)c(C)c1 224912170 SYICZIOFZAXNJM-UHFFFAOYSA-N 484.021 5.610 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)ccc1Cl 224949839 ACDAKVUVCMVJQW-AREMUKBSSA-N 497.010 5.331 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)cc1Cl 224965026 WBMMTOGKGYGGJD-RPBOFIJWSA-N 475.017 6.020 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nnc(SCc2ccc(Br)cc2)s1 224983471 ILIZTHSYCSJQFD-UHFFFAOYSA-N 496.455 6.441 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225309066 UHHILFAQKQDTOI-LJAQVGFWSA-N 486.631 5.766 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 225576307 RROBXSIUSCUCFJ-KAYWLYCHSA-N 499.615 5.321 0 40 JKAB Cc1ccsc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc2ccccc12 225698213 VGFXINORLUYNMD-ZEQRLZLVSA-N 472.639 5.606 0 40 JKAB CC(C)(Oc1ccc(F)cc1)C(=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257221179 DNVDOVPNDZOPGX-SFHVURJKSA-N 456.945 5.622 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)o1 257287764 PRKHXTKCVYSUSZ-QHCPKHFHSA-N 460.509 5.171 0 40 JKAB Cc1cccc(-c2cccc([C@@H]3CCCN(C(=O)c4cccc(Cn5ccnc5C)c4)C3)n2)c1 257288360 PTXRMTFCDRIGPS-AREMUKBSSA-N 450.586 5.630 0 40 JKAB COc1cc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c(OC)cc1Cl 408573321 BCMVOVYBWWJNEJ-RUZDIDTESA-N 482.989 5.384 0 40 JKAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl 408644778 HJGUZZVSCBFAPU-UHFFFAOYSA-N 451.133 5.641 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 408645039 JNBPWVNXUYEFTC-UHFFFAOYSA-N 499.781 6.966 0 40 JKAB Cc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1 408665091 TXWWMVBIHOPBSX-UHFFFAOYSA-N 495.373 5.384 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1 408670733 JFGNJRLZTJVWOW-UHFFFAOYSA-N 485.721 5.164 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1C(C)C 408695040 OGYHVUCOGJQADZ-UHFFFAOYSA-N 495.022 5.074 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2ccc(F)cc2)cc1Cl 408699667 VOLQHJMNLOOIPE-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]12 408733650 ZCSIUZOFAVDUCK-XDOPXQJJSA-N 485.539 5.670 0 40 JKAB CCCc1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1cc(OC)cc(OC)c1 408829584 MXGSSQNYFGWRKY-UHFFFAOYSA-N 472.563 5.058 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C1=O 408919256 VJRUMXLRIGGWEM-MSVKLTOBSA-N 471.940 5.035 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc2)c1 408927031 SFOXTNIEMIFVKL-UHFFFAOYSA-N 461.008 5.321 0 40 JKAB Cc1cccc(COc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4F)C3=O)cc2)c1 408941608 WJWXUSBCFMWJGV-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 408976480 AYQOEDQETARFBQ-HSZRJFAPSA-N 465.391 6.072 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1Cl 409016149 USNZZNNVIYWUKA-SDLDRHLBSA-N 472.994 5.809 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4cccc5ccccc45)cc3)C2=O)cc1 409017132 WXSVYTUZUJTBKX-WPWMEQJKSA-N 491.547 5.259 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1cccc(F)c1 409023355 KTDOOWQYIOLZFA-KEBDBYFISA-N 494.382 6.011 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(C)cc1 409058427 XTPJSKYNRAKEPO-ODLFYWEKSA-N 476.392 5.790 0 40 JKAB O=C1NC(=O)/C(=C/c2cn(CCCOc3ccccc3Cl)c3ccc(Br)cc23)S1 409138935 KDSAFJBSJCDSDG-GRSHGNNSSA-N 491.794 5.850 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1CC1CCCCC1 409139962 CETZIXSLELTDDZ-WSDLNYQXSA-N 476.425 7.189 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccs3)C2=O)ccc1Cl 409164969 QIMOYSVVBTXKJF-GZTJUZNOSA-N 478.979 5.033 0 40 JKAB CCOc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1OC 409184673 ZCTAKYVEDVJBHH-PMERELPUSA-N 478.592 6.768 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409204217 CTXRHFCTJXASDU-LPYMAVHISA-N 497.378 6.064 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2c(C)n(Cc3ccccc3F)c3ccccc23)C1=O 409207987 AFSFXTCDLYZXLI-UCQKPKSFSA-N 480.561 5.517 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCC(=O)Nc1ccccc1 409252645 CUYGVWAFHNKZGC-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)c1 409352202 ZFVUWUMEASNWLA-CIAFOILYSA-N 466.946 5.892 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2cccc(F)c2)c(OCC)c1 409370311 ORPVEAGIBVPGNS-HSZRJFAPSA-N 468.550 5.571 0 40 JKAB CC(C)[C@@H]1C[C@H](c2cccc(Cl)c2)CO[C@H]1c1ccc(OCCN(C(C)C)C(C)C)cc1 585292424 MAZKHNBOPHKRJI-WIRXVTQYSA-N 458.086 7.355 0 40 JKAB Cc1ccc(C(=O)N2CCCCCCCCN(C(=O)C3CC3)c3ccccc3C2)cc1-n1cccn1 643557250 LBFJZSFCJPXIKL-UHFFFAOYSA-N 484.644 5.920 0 40 JKAB COc1ccccc1NC(=O)c1cc(-c2cccs2)nc2c(C)cc(Br)cc12 992689 SIYTZHAGVDPCBE-UHFFFAOYSA-N 453.361 6.295 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(COc2cccc3cccnc23)n1-c1ccccc1 1222344 QTXVIHJKDYBHFU-UHFFFAOYSA-N 497.580 5.134 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3Cl)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1C 1371100 MOXBXHMJZXMEIQ-UHFFFAOYSA-N 463.940 6.172 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1)[C@H](C(=O)Nc1ccc(N(C)C)cc1)C(C)C 1410673 LSDQYCPYGFENLL-NDEPHWFRSA-N 457.618 5.296 0 40 JKAB Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NNC(=S)NCc4ccccc4)ncnc32)cc1 1642614 ZTVMUOPEACFMIT-UHFFFAOYSA-N 499.043 6.041 0 40 JKAB O=C(OCCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)c1ccccc1Cl 1827909 SUMSCJZGQXCHBE-UHFFFAOYSA-N 455.366 6.553 0 40 JKAB O=c1oc(-c2ccc(Br)cc2)nc2scc(-c3ccc(Br)cc3)c12 1833434 OETXLUZSJIZCGZ-UHFFFAOYSA-N 463.150 6.109 0 40 JKAB CC(=O)c1cc(OC(=O)c2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl 2065978 WJOCGSKBPGVNSI-UHFFFAOYSA-N 498.145 6.941 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1 2074346 CMGNUJAEGWTLHD-UHFFFAOYSA-N 470.642 5.773 0 40 JKAB Cc1c(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)cccc1-c1nc2ccccc2s1 2145255 KIDVMPIJYPCAHV-UHFFFAOYSA-N 472.422 6.705 0 40 JKAB CCCc1sc(N(C(=O)c2ccccc2F)c2ccc(OCC)cc2)nc1-c1ccccc1 2176586 OXDBLYSTTLDPQM-UHFFFAOYSA-N 460.574 7.279 0 40 JKAB Cc1cccc(OCCOc2ccc(Br)cc2/C=C2/N=C(c3ccccc3)OC2=O)c1 2180137 ASSACPJOZPFBPV-CJLVFECKSA-N 478.342 5.560 0 40 JKAB CC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(S1)N(C(C)=O)N=C(c1ccccc1)N2c1ccccc1 2190544 YIPBEERORDMYDV-RUZDIDTESA-N 489.988 5.138 0 40 JKAB O=C(CSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCCC1)Cc1ccccc1-2)c1ccccc1 2299041 VEJBBEQMOPRBJI-UHFFFAOYSA-N 498.692 7.149 0 40 JKAB O=C(CSCc1ccc(Cl)cc1Cl)Nc1ccc(-c2nc3ccccc3s2)cc1 2364316 WHBCXRBILNHIIU-UHFFFAOYSA-N 459.423 7.142 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 2453679 FFNYGCHKPRDUJC-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB O=S(=O)(C[n+]1sc(Nc2ccc(Br)cc2)nc1-c1ccccc1)c1ccccc1 2690438 BBWUJQACPASNQN-UHFFFAOYSA-O 487.424 5.035 0 40 JKAB COc1cccc(Cn2cc(S(=O)(=O)c3ccc(C(C)C)cc3)c(=O)c3cc(F)ccc32)c1 2693908 MHBXMOANBBEVQZ-UHFFFAOYSA-N 465.546 5.154 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4Cl)noc3C)c2C(=O)OC)C1 2748430 NPFNKGOVQVOFKX-ZDUSSCGKSA-N 458.967 5.919 0 40 JKAB Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc(Br)cc3C)sc2n1 2924610 RWHFWIKWQASLBY-UHFFFAOYSA-N 473.440 5.868 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4C)c3N2)cc1OC 3012502 VTIUVTXDRXNITF-XLIONFOSSA-N 494.901 5.775 0 40 JKAB O=c1c2c(-c3ccc(F)cc3)csc2nc(SCCOc2ccccc2)n1-c1ccccc1 3200819 LLLPXEQBTXRSEL-UHFFFAOYSA-N 474.582 6.424 0 40 JKAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccc(C(F)(F)F)cc1 3273545 CCRCWMCJVSKLTL-UHFFFAOYSA-N 472.488 5.880 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1-c1cccnc1 3286816 PZDWVWJQRKDSPX-UHFFFAOYSA-N 485.657 5.988 0 40 JKAB O=C(CSc1nnc(NC2CCCCC2)s1)N1c2ccccc2Sc2ccccc21 3302102 AESHRGDHQJXRFT-UHFFFAOYSA-N 454.646 6.204 0 40 JKAB CCOC(=O)c1cc(-c2cc(OC)ccc2OC)nc2c1c(C)nn2-c1ccccc1C(F)(F)F 3356842 RLMWQBGWMBSZRT-UHFFFAOYSA-N 485.462 5.609 0 40 JKAB CSc1nc2ccc(NC(=O)c3ccc(COc4ccc5c(C)cc(=O)oc5c4)cc3)cc2s1 3361063 LMRGRTBQXWWFJO-UHFFFAOYSA-N 488.590 6.264 0 40 JKAB CCCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nc2sc3c(c2c1=O)CCC3 3361891 KMRMVVSXHLEGDJ-UHFFFAOYSA-N 481.643 5.391 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc3c(c2)OCCO3)n1-c1ccc(Cl)cc1 3399755 AKJODHDNTCMZGL-UHFFFAOYSA-N 493.972 5.343 0 40 JKAB Cc1sc2nc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)n(C(C)C)c(=O)c2c1C 3442663 XCDRSRXYRDBEBD-SFHVURJKSA-N 473.664 5.228 0 40 JKAB Cc1ccccc1C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1c(C)c(C)cc(C)c1C 3653733 GJYUFGSABLMFLH-UHFFFAOYSA-N 481.595 5.432 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)c(C)c1 3655430 DBVVZKSCNQKFAQ-UHFFFAOYSA-N 492.369 6.369 0 40 JKAB COc1cc2cc(CN(Cc3ccco3)C(=S)Nc3ccc(C)cc3C)c(=O)[nH]c2cc1OC 6195456 WIMNGJXZAUSGFE-UHFFFAOYSA-N 477.586 5.154 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4c(C)cccc4C)sc3n2)cc1 6246277 TXJFFRNSNAZHSI-UHFFFAOYSA-N 463.606 7.390 0 40 JKAB O=C(CSc1nnc(CNc2ccccc2Cl)n1-c1ccccc1)OC1CCCCC1 6474843 KVSHXIWSNAARPP-UHFFFAOYSA-N 456.999 5.501 0 40 JKAB CCCCN1C(=O)N2[C@@H](c3ccc(Cl)cc3)N(CCCC)C(=O)N2[C@H]1c1ccc(Cl)cc1 8384679 YLSIKPDHTGYSBR-VXKWHMMOSA-N 475.420 6.681 0 40 JKAB COc1ccccc1/C=C/C1=NN(c2ccc(Cl)c(Cl)c2)[C@@H](c2ccccc2OC)C1 8397155 XTUWQIDZQGJHMW-HRBBJJPOSA-N 453.369 7.031 0 40 JKAB COc1ccc(CN(CC[C@]2(Cc3ccccc3)C[C@H](C)N(C)C[C@H]2C)C(C)=O)cc1OC 8398725 QMYJRGWDZJUCJC-RZIGYZOXSA-N 452.639 5.032 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2)CN1c1cccc(C(F)(F)F)c1 8752899 AUOGZGVISDKYID-HXUWFJFHSA-N 493.529 6.435 0 40 JKAB Cc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 8755795 WAXQZBMUDFVBDE-NRFANRHFSA-N 474.004 6.378 0 40 JKAB Cc1ccccc1N1C(=O)N(Cc2ccc(Br)cc2)c2ccccc2S1(=O)=O 8757130 PXLZRXWKXNJDLJ-UHFFFAOYSA-N 457.349 5.093 0 40 JKAB O=C1N(c2ccccc2)C(=O)C2(Cc3ccc(Cl)cc3N3CCCC[C@H]32)C(=O)N1c1ccccc1 8773691 GJWKJOLYLRDZJL-DEOSSOPVSA-N 485.971 5.441 0 40 JKAB CC1(C)O[C@]2(CC[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]32C)CN1C(=O)CSC1=NCCN1 8856745 FJIROWAKFHDSJC-WMBGMUJQSA-N 487.754 5.445 0 40 JKAB biogenic COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cc1Cl 8898364 TUXFGXWPCKOIRZ-UHFFFAOYSA-N 486.852 6.019 0 40 JKAB Cc1cc(I)ccc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 8900630 ZOHGVTNMICUBJP-WEVVVXLNSA-N 498.147 6.818 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)c1 8904450 ZVPRMJYJRZDJPK-SFHVURJKSA-N 458.002 5.074 0 40 JKAB CCOc1ccc(Br)cc1[C@@H]1N=C(O)c2c(sc3c2CC[C@@H](C(C)(C)CC)C3)N1 8919976 DFRGIFOHBULMOO-ZUOKHONESA-N 477.468 6.879 0 40 JKAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2ccccc2C)cc1 8994890 FNDIVLKYGYXRIE-MHZLTWQESA-N 486.616 5.106 0 40 JKAB Cc1cccc2c1N(C(=O)c1ccccc1Br)C(C)(C)c1ssc(=S)c1-2 9034176 DQMSYXIBMGZJLU-UHFFFAOYSA-N 462.459 7.173 0 40 JKAB Cc1ccc(CSc2nc(-c3ccc(Cl)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116352 JZXMGOIEDYAAQU-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1 9242848 GFVFTXFSYHAPOF-UHFFFAOYSA-N 491.617 5.075 0 40 JKAB COc1ccc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(Cl)cc2)cc1OC 9327733 RDHSPUNLZMEHBI-UHFFFAOYSA-N 470.308 6.036 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2 9391360 CBDVBEQRLAAESX-LIKJAAGDSA-N 489.656 6.042 0 40 JKAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(CCC)c2cc1Cl 9448934 WZFXPSZSAGDXPP-OAQYLSRUSA-N 485.964 5.790 0 40 JKAB COc1cccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=S)Nc2ccccc2)c1OC 9461348 IRTKCFLCCOHECX-OAQYLSRUSA-N 496.430 6.014 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1CCCSc1nnc(-c2cccnc2)n1-c1ccccc1 9489605 ZNMVVRREABQCMI-UHFFFAOYSA-N 491.576 5.261 0 40 JKAB COc1cc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccc(Cl)cc2)cc(OC)c1 9599178 LPFATTCOXYKSCB-UHFFFAOYSA-N 472.010 5.591 0 40 JKAB Cc1ccc(NC(=O)CCC(=O)c2cccs2)cc1S(=O)(=O)Nc1ccccc1Cl 9662530 BOEHZYDPIZPUSW-UHFFFAOYSA-N 462.980 5.112 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCc2ccc(Cl)cc2)c1 9669316 WNAISUVLCJFKHZ-SSEXGKCCSA-N 493.006 7.285 0 40 JKAB O=C(CSc1nnc(-c2cccc(Br)c2)o1)N1CCC(Cc2ccccc2)CC1 9728867 VDWHCBPDZBOPOE-UHFFFAOYSA-N 472.408 5.073 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCC(C)C)cc1Cl 9751277 YWUKFSMBSVVGGX-UHFFFAOYSA-N 485.993 5.582 0 40 JKAB COc1ccc(C2=NN(c3ccccc3)[C@@H](c3cn(-c4ccccc4)nc3-c3cccs3)C2)cc1 10013376 WHAKHKKDLWZFCE-HHHXNRCGSA-N 476.605 6.965 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 10329452 FLJXYSGJJPCKLQ-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 10449703 JIYBPWNMVDSTQV-INIZCTEOSA-N 475.397 5.167 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)cc1 11398041 VENXAOLHPHEIHI-UHFFFAOYSA-N 480.442 5.725 0 40 JKAB CCc1nnc([C@H]2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)s1 11614289 DYWVYJROYYAUFW-TZIWHRDSSA-N 464.974 6.096 0 40 JKAB CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC 11865726 NPMINJJXYOULDJ-OSPHWJPCSA-N 494.588 5.652 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 12374696 RZXMAHDUKVMLDP-UHFFFAOYSA-N 472.486 5.500 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(-c2ccccc2)nc2ccccc12 12549137 YGKIPGMSNKLPNI-UHFFFAOYSA-N 485.609 5.719 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)CCN2c3ccccc3Sc3ccccc32)cc1 12624366 IIAKTPVXIABTNT-UHFFFAOYSA-N 479.649 7.865 0 40 JKAB Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCCC4)c4ccccc4C)sc3nc2c1 12635400 ACJNMQYJLSHZJR-UHFFFAOYSA-N 471.626 6.162 0 40 JKAB CN(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)c1ccccc1 12656883 BJNGTTHNPZBKGY-UHFFFAOYSA-N 470.642 6.282 0 40 JKAB COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)n2)cc1 12687820 YZURFXQPECBZHD-NWDGAFQWSA-N 451.379 5.145 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1sc(-c2ccc(Cl)cc2)nc1C 13002265 DFCFHEUQRJGPNM-UHFFFAOYSA-N 481.927 5.892 0 40 JKAB O=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 13098234 UTNZVBWNKAXHBK-UHFFFAOYSA-N 456.825 5.237 0 40 JKAB O=C(OCC(=O)c1ccc(Cl)cc1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1 13372166 DEFAOJKCEMJKCL-KGENOOAVSA-N 498.760 5.300 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccc(OC)c2)cc1 13497948 VPKMMJZKYQJSKZ-MHZLTWQESA-N 492.641 5.137 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4c(C)cccc4C)n12)CC[C@H](C)C3 13499757 NZHSKCCCBSGZFD-ZDUSSCGKSA-N 465.648 5.374 0 40 JKAB FC(F)(F)c1cc(-c2cccc3ccccc23)nc2c(-c3nc(-c4ccccc4)no3)cnn12 13644818 QIAXPMKBTAFXNZ-UHFFFAOYSA-N 457.415 6.285 0 40 JKAB CCCCCC1CCC(c2ccc(-c3noc(-c4ccc(OC(=O)c5ccccc5)cc4)n3)cc2)CC1 13893005 SXSQCBXHKCPKAY-UHFFFAOYSA-N 494.635 8.477 0 40 JKAB O=C(Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c12)c1ccccc1Cl 13899012 FJNNIKFCBPTVPN-UHFFFAOYSA-N 474.010 7.415 0 40 JKAB Cc1ccc(-c2nn(Cn3cc(Cl)cn3)c(-c3ccc(C)c(C)c3)c2Br)cc1C 13960680 HONQZHCCRWEDFM-UHFFFAOYSA-N 469.814 6.569 0 40 JKAB CCc1ccccc1-n1nc(-c2ccc(OC)c(OC)c2)c(C)c1-c1ccc(OC)c(OC)c1 13960813 VTVVAVSPZFUGBS-UHFFFAOYSA-N 458.558 6.112 0 40 JKAB O=C(Cc1csc(NC(=O)c2cccs2)n1)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 14092792 WMLPCRGVYCDXLH-NRFANRHFSA-N 468.003 5.559 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](NCc2ccc(C(=O)N3CCCCC3)cc2)c2ccccc2)c1 14165274 YCJUEWLEYOFGQT-MHZLTWQESA-N 455.602 5.399 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)c1 14271276 KMOUCGXJGQSQSR-UHFFFAOYSA-N 454.379 5.258 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)nc2c1 14272380 NPGHHOMQLBSQJP-UHFFFAOYSA-N 468.597 7.485 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)ccc3o2)c(C)c1 14278215 ZRIMPJCVPYUWMT-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB Cc1cccc(COc2c(Br)cc(/C=C3\SC(=N)NC3=O)cc2Br)c1 15227521 XDIPSPXKIZXFDA-NVNXTCNLSA-N 482.197 5.238 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCCOc4cccc(C)c4)sc3c2)cc1 15832824 QFBYJPLMGQQCNB-UHFFFAOYSA-N 450.585 6.037 0 40 JKAB OCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCO)cc2)cc1 16123537 AHWGWVDOZZYPAR-UHFFFAOYSA-N 498.796 6.935 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 16194536 YBQYKWWBHQLABD-RMKNXTFCSA-N 472.759 6.851 0 40 JKAB COc1cc2sc(/C=C/c3ccc(C)s3)[n+](CCCS(=O)(=O)O)c2c2sccc12 16404941 ZNNWYUWGCYKIMJ-VOTSOKGWSA-O 466.651 5.230 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)/C(=C/c1ccco1)c1ccccc1 16450718 YCGDPOBUYLOHJS-OQKWZONESA-N 478.957 5.913 0 40 JKAB O=C(c1ccc(Br)cc1)c1ccc(N(c2ccccc2)c2ccc3ccccc3c2)s1 16487899 XBTQIHKVOMVBJD-UHFFFAOYSA-N 484.418 8.365 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)[C@]2(OC(c3ccccc3)(c3ccccc3)c3ccccc32)S1 16682622 KJCDZFWSYKBGFG-SSEXGKCCSA-N 492.600 6.249 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)Nc1ccc(Cl)cc1Cl 16688147 LMKHPGPJNUGGBW-UHFFFAOYSA-N 488.371 6.687 0 40 JKAB CCOc1cc(CNCCc2ccc(OC)cc2)cc(Br)c1OCc1ccc(F)cc1 16688498 ABEISIACMSKJDA-UHFFFAOYSA-N 488.397 5.907 0 40 JKAB Cc1cccc(CSc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)c1 16758021 BZLYXLRDYREPMF-UHFFFAOYSA-N 456.014 7.650 0 40 JKAB Cc1ccc(C)c(-n2c(-c3ccccc3)nn(CC(=O)Nc3c(Cl)cccc3Cl)c2=S)c1 16769752 BQRDHBGPPPZCOK-UHFFFAOYSA-N 483.424 6.633 0 40 JKAB COc1ccc(OC)c(/C=C/c2cc(-c3cc(OC)ccc3OC)nc3cc4c(cc23)OCO4)c1 18197260 FIXBVCFQYVQBSR-AATRIKPKSA-N 471.509 5.835 0 40 JKAB Cc1cc2sc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)nc2cc1Cl 18270752 KMSAILAVEWZIJW-MYNGYRLFSA-N 456.954 5.655 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)c(Cl)c1 19820321 TZHRKIIIMVSSIS-XZOQPEGZSA-N 494.378 5.659 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)cc1 19856126 OFJRUMLVSAMSOI-UHFFFAOYSA-N 450.604 5.426 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1)c1ccc(C)cc1 19934453 SHUJLQFNRSZPGA-DEOSSOPVSA-N 487.021 5.120 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(F)c(Cl)c2)o1)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 20145447 AFYXTAUZXUYPBV-BJMVGYQFSA-N 472.299 6.797 0 40 JKAB O=S(=O)(c1ccccc1)c1cnc2ccc(F)cc2c1N1CCN(c2cccc(Cl)c2)CC1 20382126 PNZWOTWTHYFCFF-UHFFFAOYSA-N 481.980 5.187 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 20486926 FZSSQSOPSPACDA-HSZRJFAPSA-N 466.603 5.517 0 40 JKAB COC(=O)c1c(NC(=O)c2cc3cccc(OC)c3o2)sc2c1CCN(Cc1ccccc1)C2 20885935 BMNFPVHLSAHNHY-UHFFFAOYSA-N 476.554 5.100 0 40 JKAB Cc1ccn2c(=O)cc(COc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)nc2c1 21100271 LDCHBJPXYPGARZ-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB CC(C(=O)Oc1c(Cl)cc(Cl)cc1Cl)C(=O)Oc1c(Cl)cc(Cl)cc1Cl 22130422 MFYQIVLDMHJIIH-UHFFFAOYSA-N 476.954 6.754 0 40 JKAB Cc1ccc(N2CCC[C@@H](C(=O)N(Cc3nc(-c4ccc(Cl)cc4)no3)C3CCCCC3)C2)cc1 22255972 IBSRSGHTWGRLKP-JOCHJYFZSA-N 493.051 6.276 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccc(C)c(Cl)c2)cc1 22277999 MLIGCGMAXCDKDF-UHFFFAOYSA-N 479.001 5.944 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccc(C)cc2)cc1 22278619 SSYAOFGNHKMXQF-UHFFFAOYSA-N 468.644 5.674 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430594 WSNIOORYQDXMNA-AREMUKBSSA-N 464.631 5.383 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 22818629 GPGCNKNSYKCZBZ-UHFFFAOYSA-N 498.410 5.525 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc12 25355048 FZNJDGFOOZEGGZ-UHFFFAOYSA-N 465.022 5.443 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1ccc(C(=O)NC[C@@H]2OCCc3ccccc32)cc1 26504645 LMEQIDVRDJGHDU-MHZLTWQESA-N 450.538 5.065 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4cccc(C)c4)cc3c2)cc1OC 28208928 FNKGUNSGBAWUBO-UHFFFAOYSA-N 496.610 5.304 0 40 JKAB Cc1ccccc1N1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C(C)C)cc2)CC1=O 31903584 XWPQHPBYHQGJHF-RPWUZVMVSA-N 483.612 5.429 0 40 JKAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)Nc1cccc(Br)c1 32578491 YTLRSEPLLOVICB-UHFFFAOYSA-N 450.292 5.184 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 33385961 XNWBWOUSSPMZIB-OMLVZSMESA-N 471.340 6.381 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(F)cc2)cc1 33656599 HHIYXOLTLXREQH-UHFFFAOYSA-N 497.375 5.365 0 40 JKAB O=C(c1ccc2ccccc2n1)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@H]1c1cccs1 33788888 VSYKJQIOLHKXBN-SWWVQVEHSA-N 455.608 6.795 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2c(Cl)cccc2Cl)cc1 35225967 XVOJQSJFVGQDKR-OAQYLSRUSA-N 475.397 6.340 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)c4n[nH]c(-c5ccccc5)c4[C@H]3c3ccccc3OC)c2c1 36353277 WNXMQCVPMXQAER-MUUNZHRXSA-N 478.552 5.363 0 40 JKAB CCOc1ccc(COc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)cc1OCC 36611461 XAWXQZCKYWNTPD-UHFFFAOYSA-N 476.598 5.907 0 40 JKAB Cc1cc(NC(=O)[C@H](Sc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)c2ccccc2)no1 40012671 NHMHJUSVBRQPQY-XMMPIXPASA-N 496.596 5.715 0 40 JKAB C[C@H]1CC[C@@H](C)N1[C@@H]1CCCN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)C1 40149319 UHEKSDAEVXTPOK-HSALFYBXSA-N 497.734 5.094 0 40 JKAB CC[C@H](NC(=O)c1cccc(NC(=O)c2ccc3[nH]cnc3c2)c1)c1ccccc1OC(F)F 40158614 DQNJYCUSVKWBRT-IBGZPJMESA-N 464.472 5.298 0 40 JKAB C[C@H]1[C@]2(O)CC[C@H]3[C@]4(C)CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]5(C)[C@H]4CC[C@@]31CO2 42887783 ZXENWDWQTWYUGY-UUZWCOCASA-N 472.710 6.652 0 40 JKAB biogenic,in-vitro Cc1ccc(-c2cnc(SCC(=O)N3CCc4ccccc43)n2-c2ccc(Cl)cc2)cc1 44087568 VDXSILHHCNBWQB-UHFFFAOYSA-N 460.002 6.183 0 40 JKAB Cc1ccc(N([C@H](C)C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(C)(=O)=O)cc1 44840762 LJEIFVKFDKNPQL-HXUWFJFHSA-N 492.641 5.317 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CSCc3ccccc3Cl)c2)cc1 44845840 DBZBIMWIAJBCMS-UHFFFAOYSA-N 467.034 6.762 0 40 JKAB Cc1ccc2c(NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cccc2n1 57313422 DTRNCTMDDSAZDK-UHFFFAOYSA-N 466.360 5.693 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccsc2c1=O 57426084 CTLHANDSDMDPCB-UHFFFAOYSA-N 456.420 5.542 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641454 XHCXPPQLBQZKGX-MHZLTWQESA-N 484.648 5.790 0 40 JKAB Cc1nc(-c2cccc(NC(=O)c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)c2)oc1C 59422069 KEGFQSVCSMNGPS-UHFFFAOYSA-N 460.843 6.069 0 40 JKAB COc1ccc(Cn2c(SCc3ccccc3C(F)(F)F)nc3ccccc3c2=O)cc1 67258854 CIBWERHOYTYUKZ-UHFFFAOYSA-N 456.489 5.765 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)N[C@H](C)CCc4ccccc4)nccn3n2)cc1 67290445 UMTMOJKHLZARNY-LJQANCHMSA-N 460.603 5.025 0 40 JKAB Cl[C@@]1(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)C(c2ccccc2)=C1c1ccccc1 68603892 WFKDVVPWZJKAFW-PGUFJCEWSA-N 481.038 9.247 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5[C@H](C)[C@@H](C)CC[C@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2[C@]1(C)C(=O)O 85978339 YJBVHJIKNLBFDX-GPCINOHRSA-N 498.748 7.660 0 40 JKAB in-man Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@H]4c4ccccc4)[C@H]3C2=O)c1C 102649611 ZTMDAOVPDGXQFZ-RHLLYWABSA-N 464.565 5.485 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1Cc1ccc(Cl)cc1 106686193 LULGBPDFVPIXRB-WQRHYEAKSA-N 462.379 6.974 0 40 JKAB COc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)c1OC 106938227 HIPDXYHXFVSSRR-HYBUGGRVSA-N 465.347 5.709 0 40 JKAB C[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 169683106 PAHKVTMROASHBS-PJQXDXOGSA-N 461.315 5.865 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 222494905 OALYAEBNFSDRKS-DEOSSOPVSA-N 485.024 5.098 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 223031868 WJRJFYFMARMXPX-QGZVFWFLSA-N 495.845 5.123 0 40 JKAB CC[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C)c1ccc2c(c1)CCCC2 223067552 RFAAMBDCHFGLSV-VWLOTQADSA-N 462.615 5.556 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 223084954 ZANSSCXVJZOSTI-VWLOTQADSA-N 481.061 5.349 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223749600 GVSUEHJHOSXIFP-IZZNHLLZSA-N 469.614 5.129 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223849270 DUEJPNCKBQGLTD-PKTZIBPZSA-N 464.953 5.548 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 223930315 QLITXMXAWJSHAO-SFHVURJKSA-N 493.500 6.093 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c1 224189695 RXASTPWYABHMGY-RPWUZVMVSA-N 455.539 5.305 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 224209477 AXUGOSCGLVTJPR-QGZVFWFLSA-N 467.462 5.416 0 40 JKAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1SCc1ccc(Cl)cc1 224241424 QYKJJRYAPVNYHP-VWLOTQADSA-N 466.046 7.307 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 224245309 MCKYNDMIYZMANF-KRWDZBQOSA-N 467.462 5.416 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 224453272 RRWFZMSCGXGCJM-SANMLTNESA-N 495.038 5.967 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccc(Cl)c(C)c1 224547102 RFVGPRAOPNSNPF-UHFFFAOYSA-N 464.993 5.589 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Cl)c1 224560135 ARYUQODNZIKWIQ-DNQXCXABSA-N 460.990 5.711 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1COc1ccccc1OC 224583607 LCBZUXAJCBJJQK-UHFFFAOYSA-N 491.565 5.927 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1cccc(OC)c1 224593431 DLCNTEFTOZIEAO-UHFFFAOYSA-N 479.882 6.597 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224720455 VFZNOGUWKZVLJC-QHCPKHFHSA-N 462.678 6.091 0 40 JKAB Cc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224756024 MVLJUKDFCUNMRC-OAQYLSRUSA-N 487.109 6.387 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)ccc1Cl 224780713 GVWKWLUXVJMDIC-SFHVURJKSA-N 477.432 5.547 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224782512 HLNRCWOHCZGQTF-LJAQVGFWSA-N 484.640 5.327 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 224902230 XQWKDOYHCLCTTQ-GOSISDBHSA-N 465.421 5.404 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 224937814 DAFIZDAVQHHCOC-KRWDZBQOSA-N 465.421 5.439 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1Cl 224953202 CKONDFSSWQEJKG-RPBOFIJWSA-N 475.017 6.020 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 224963466 PADDCHQXXMPDGB-MHZLTWQESA-N 493.022 5.721 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225050908 VUSKAZOJMONBAB-IZLXSDGUSA-N 496.684 5.413 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1C 225090785 CZMUPSZNSPJNLP-AREMUKBSSA-N 464.650 5.555 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)cc1C 225165003 XBRPRSLTYZYHKF-IZLXSDGUSA-N 495.652 6.015 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 225194394 RNQFNJTZENSVKQ-IBGZPJMESA-N 471.812 5.359 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 225211455 HZLBFGJYYWASSV-IAGOWNOFSA-N 451.007 5.044 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(C)c1 225247574 WXGWCVFPQAJYEL-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 225503419 SRTYZGKUXCTDHK-HXUWFJFHSA-N 485.049 5.592 0 40 JKAB Cc1ccc(-n2c(SCc3nc(-c4ccccc4Cl)no3)nc3ccccc3c2=O)cc1 225529569 YHFQIZDAGWPTTN-UHFFFAOYSA-N 460.946 5.690 0 40 JKAB C[C@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)C1 225554300 JPFXPRKAVCQQGX-QFIPXVFZSA-N 469.069 6.681 0 40 JKAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225587460 UTFUHMGMSPDHMB-JOCHJYFZSA-N 460.977 5.118 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225635876 PNRVEOWBWLAZAA-DEOSSOPVSA-N 499.438 5.375 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225675438 JULJYGJZGHNWTJ-LJQANCHMSA-N 459.030 5.206 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 225690320 HNVHFKKTDWWQHI-AOMKIAJQSA-N 465.421 5.267 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3c(C)cc(C)cc3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 225855224 QSJQMADLAFHFDE-UHFFFAOYSA-N 492.666 6.602 0 40 JKAB CCc1ccccc1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225864210 PWHSAGDSXJGMKY-UHFFFAOYSA-N 454.979 5.296 0 40 JKAB CCc1cc(Br)cc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)NCC(C)C)cc1 226051838 DRZZGKPJHWUNBZ-UHFFFAOYSA-N 495.483 5.080 0 40 JKAB O=C1c2ccccc2CN1c1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 226286584 SFSPEYRBJMZCHL-UHFFFAOYSA-N 486.696 5.913 0 40 JKAB C[C@H](OC(=O)c1ccccc1SCC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)c1ccc(F)cc1 245228224 KSXKJWWTQCGDDP-GLQQBBBESA-N 483.605 5.287 0 40 JKAB CCCc1ccc(OCC(=O)O)c(-c2cc(-c3cccc(F)c3)n(CCc3ccccc3)n2)c1 257223480 DXNVFSDLWBNYSO-UHFFFAOYSA-N 458.533 6.015 0 40 JKAB Cc1c(C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4ccncc4c2)C3)cccc1N1CCOCC1 257260458 LCXUHTHMZFFLJR-UIOOFZCWSA-N 455.602 5.006 0 40 JKAB Cc1ccc2oc(C(=O)N3CCCC[C@@H]3C[C@H](NC(=O)C(C)(C)C)c3ccccn3)c(C)c2c1 257314422 UWWHZYITRBJVAG-OFNKIYASSA-N 461.606 5.733 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCC(=O)O)CCc3ccccc3)ccc2O1 257327163 XAGKHZWJCGOFNV-NDEPHWFRSA-N 477.988 5.436 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCCCC3)C2)cc1 257342738 ZPYJHXNQRWAYMT-PMERELPUSA-N 494.651 5.827 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 408546619 GALHRCCYVHCFTH-UHFFFAOYSA-N 450.604 6.008 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1NC(=O)c1ccc(Cl)cc1 408551639 LRPNGPPRKFYJKF-UHFFFAOYSA-N 458.967 5.327 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 408564574 XAPXPRDRLONQBJ-QHCPKHFHSA-N 490.934 6.385 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)nc2c1 408576345 XINGVFHECJWAIX-WYMLVPIESA-N 493.588 6.898 0 40 JKAB O=C(CN(C1CCCCC1)C1CCCCC1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408583900 YMAHRSTYCHXJSE-UHFFFAOYSA-N 493.717 6.785 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)C2CCCCC2)cc1 408620098 JZIUHLSJUFGEFS-UHFFFAOYSA-N 472.651 5.479 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)c1C 408645684 AKTXZOMXBLGZSF-PTRHGPIFSA-N 484.390 5.093 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccccc1)Nc1ccc(Oc2ccc(Cl)cc2)cc1 408667338 QJDCEGXZDLZIRJ-UHFFFAOYSA-N 452.894 5.033 0 40 JKAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 408678841 ILYKLDSDGAJRDK-OAQYLSRUSA-N 456.539 5.039 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccccc2)cc1Cl 408693652 BMIDQMIAWOCUCI-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(C)cc3C)nn2-c2ccc(Cl)c(Cl)c2)c1 408694027 HJUNIUBWDGRKFD-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408699237 SIKUECSRDNMUKU-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB CN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C1=O 408819772 SXNBZWJSWVFYDC-SXGWCWSVSA-N 485.730 5.190 0 40 JKAB O=C(CSCc1cccc(Br)c1)NCCSCc1ccc(Cl)cc1Cl 408925268 LTGKQPWPYGIBHN-UHFFFAOYSA-N 479.292 6.039 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1C 409091880 VLXYLYYQCFMWHG-UHFFFAOYSA-N 474.844 7.804 0 40 JKAB Cc1cccc(NCc2ccc(OCc3ccc(Br)cc3)c(Br)c2)c1 409111089 BQDFGIXZBZSXTG-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCc3ccc(Cl)cc3)c(OCC)c2)cc1 409122092 YYUGKVNFKPWMLG-UHFFFAOYSA-N 490.825 7.091 0 40 JKAB O=C(NCCSCc1ccco1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409172498 JLLKLVVDFGXQDI-SURISGSSSA-N 458.627 6.239 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1OCC 409175807 VCVYZDGWGOYDJV-BKUYFWCQSA-N 488.993 5.593 0 40 JKAB CCC(=O)Oc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccc(C)cc2)OC1=O 409193267 IHEZVUDCAVHIDM-SXGWCWSVSA-N 493.151 5.180 0 40 JKAB Cc1ccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(Cl)cc3)n2C)c(Cl)c1 409196662 QXKRTUCPPRPPSA-PNHLSOANSA-N 453.394 6.777 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OC(C)C 409365430 ZINWXOQBZDXCPH-LPYMAVHISA-N 468.575 5.164 0 40 JKAB Cc1cc2nc3s/c(=C\c4cn(Cc5ccc(F)cc5)c5ccccc45)c(=O)n3c2cc1C 409394197 XAPIJHZSDIIWSW-MXAYSNPKSA-N 453.542 5.216 0 40 JKAB O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1cccc(Cl)c1)CC2 643558220 MCBWNHFINBPFFY-UHFFFAOYSA-N 475.416 5.599 0 40 JKAB CC(C)C(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1 643570741 QJEJMFUOGPJXIB-UHFFFAOYSA-N 466.641 5.698 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 628653 LFKOZEGAEALRKU-UHFFFAOYSA-N 450.604 5.317 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1Br 817482 JDMOIVRJRXAZKM-UHFFFAOYSA-N 452.308 5.612 0 40 JKAB Cc1nc2ccccn2c1-c1csc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)n1 873738 REOALCZUKXMKGG-UHFFFAOYSA-N 459.383 6.540 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2ccco2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c(C)c1 923405 IHJXSSFELXXEDM-UHFFFAOYSA-N 464.587 5.054 0 40 JKAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)N1c2ccccc2Sc2ccccc21 1332891 WBQHTPALGLGSGJ-HNNXBMFYSA-N 470.579 6.528 0 40 JKAB Cc1ccc(C(=O)N2CCc3cc(-c4csc(NC(=O)Cc5ccc6c(c5)OCO6)n4)ccc32)cc1 1354611 AQJCRTCQXLWAON-UHFFFAOYSA-N 497.576 5.231 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1 1380165 QVLDDXWBOOZYSM-SANMLTNESA-N 474.557 5.579 0 40 JKAB COc1cccc(Cn2cnc3c(NS(=O)(=O)c4cc(Cl)ccc4Cl)c(C)c(C)cc32)c1 1391915 DLBKZQRPRWTIGH-UHFFFAOYSA-N 490.412 5.818 0 40 JKAB aggregator O=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCCC[C@@H]1c1cccnc1 1421909 KCEBQFZLXXJHLI-OAQYLSRUSA-N 477.490 5.276 0 40 JKAB CCc1ccc(Oc2coc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc3c2=O)cc1 1775169 ZHIDYUHPIQTPOY-UHFFFAOYSA-N 455.293 6.674 0 40 JKAB COc1ccc(-c2oc3ncn4nc(-c5cccc(C)c5)nc4c3c2-c2ccc(OC)cc2)cc1 1787061 HRPCFXBJLVQXHI-UHFFFAOYSA-N 462.509 6.197 0 40 JKAB O=C1C(Sc2ccc(Cl)cc2)=C(N2CCc3ccccc3C2)C(=O)N1Cc1ccccc1 1810724 RDHNEXFJBRTWRR-UHFFFAOYSA-N 460.986 5.271 0 40 JKAB COc1cc([C@H]2Nc3ccc(Cl)cc3[C@H](c3ccccc3)O2)cc(Br)c1OC 1820635 AGQWTHPBLXQOFQ-UNMCSNQZSA-N 460.755 6.350 0 40 JKAB Cc1ccc2c(c1)NC(C)(C)c1ss/c(=N\c3cc(Cl)ccc3Oc3ccccc3)c1-2 1888800 LYUHIEVIJXKFJX-PNHLSOANSA-N 465.043 8.124 0 40 JKAB CCOc1cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cc(Cl)c1OCc1cccc(C)c1 2062412 RMOWSPHZEBSXIZ-WSDLNYQXSA-N 465.908 6.110 0 40 JKAB CCC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3cc2oc1=O)C(=O)O 2115559 DSXITESIBAFKCN-FQEVSTJZSA-N 467.905 5.080 0 40 JKAB biogenic Cc1c(OC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)ccc2c(-c3ccccc3)cc(=O)oc12 2160079 QWADFNNXNMEPJP-UHFFFAOYSA-N 491.584 6.005 0 40 JKAB biogenic COc1cc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(C)cc2)N2N=CNC2=N3)cc(OC)c1OC 2231991 RVVAQCYQICJDNW-SVBPBHIXSA-N 496.567 5.133 0 40 JKAB COc1cc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(C)cc2)N2N=CNC2=N3)cc(OC)c1OC 2231996 RVVAQCYQICJDNW-KAYWLYCHSA-N 496.567 5.133 0 40 JKAB CCCCn1c(=O)nc2n(-c3ccc4ccccc4c3)c3c(cc-2c1=O)c(C)nn3-c1ccccc1 2259709 SJORDOLWDYUXHE-UHFFFAOYSA-N 475.552 5.100 0 40 JKAB O=c1c2ccccc2nc(Cc2ccccc2)n1-c1cc(Br)ccc1Br 2276599 GJMPJXBFUCBGSP-UHFFFAOYSA-N 470.164 5.502 0 40 JKAB CCCCCCSc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1 2318175 HATGFWNZEKDUPE-UHFFFAOYSA-N 478.399 5.971 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 2330286 KRAOICYFEAXAJO-QHCPKHFHSA-N 468.534 5.778 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OCc4ccccc4Cl)ccc3c2=O)cc1 2418415 ZIIZUPCMGPAKIP-UHFFFAOYSA-N 460.835 6.720 0 40 JKAB biogenic CCCN(CC(=O)Nc1ccc(Br)cc1)CC(=O)Nc1ccc(Cl)cc1Cl 2651964 WZILAOPHVABPKJ-UHFFFAOYSA-N 473.198 5.045 0 40 JKAB CCc1ccc(C(=O)c2cnc3cc4c(cc3c2S(=O)(=O)c2ccc(Cl)cc2)OCCO4)cc1 2693158 GSSLHJOKMCFAIX-UHFFFAOYSA-N 493.968 5.286 0 40 JKAB Cc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4cccc(C)c4C)CC3)c2c1 2693744 YXZCKDYQSLUKFS-UHFFFAOYSA-N 471.626 5.319 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3cc(C(=O)OC)ccc3C(=O)OC)c3ccccc3n2)cc1 2738823 BBSIXGWJJRPYKQ-UHFFFAOYSA-N 484.508 5.126 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)sc2c1CC[C@@H](C)C2 2752707 AHALJJLXCDYZQS-UKRRQHHQSA-N 450.000 5.808 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3011212 SBDHIIFOXBQSEY-RDTXWAMCSA-N 499.276 5.831 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCc3cc(=O)n4cc(Br)ccc4n3)c2n1 3250506 FFVFRNNRXWFBMB-UHFFFAOYSA-N 465.134 5.199 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1 3267630 KPVDTJOQFUVPHL-UHFFFAOYSA-N 497.645 6.462 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1F 3274685 RLZDSRWRKYVLRS-UHFFFAOYSA-N 463.376 5.234 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@@H](C(C)(C)C)C3)c1C 3292512 UVKXUYQPZZCRNO-GOSISDBHSA-N 490.600 5.547 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(I)cc2)c2ccc(C)cc2)cc1 3294216 XMPJFZSBISIBID-JOCHJYFZSA-N 470.306 5.689 0 40 JKAB CCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 3309564 HDLOYUSAKAOKBQ-UHFFFAOYSA-N 488.609 6.636 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N[C@H]3CCCc4ccccc43)c2c1C 3365321 WYFRORIIOFEWHC-NRFANRHFSA-N 489.666 6.958 0 40 JKAB Cc1nnc(S[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n1-c1ccccc1 3405825 XTKXXTCGKOGHQE-NRFANRHFSA-N 468.504 6.067 0 40 JKAB CCc1cc2c(COC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)cc(=O)oc2cc1O 3426302 YYUBUQOCFOYEKR-UHFFFAOYSA-N 491.952 6.348 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1oc2c(Cl)cccc2c1C 3435447 UNYJUPRCMXKGDI-UHFFFAOYSA-N 458.942 5.281 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1 3552146 ZMKTUCKIKIVIKC-HNNXBMFYSA-N 453.999 5.308 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccn2C)c1 8680618 DHMLVPJKLCKZOH-AREMUKBSSA-N 479.646 5.251 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)cc1 8752309 VLEHQSKFBWOTLN-JOCHJYFZSA-N 496.611 5.397 0 40 JKAB CCOC(=O)c1ccc(NC2=C[C@@H](c3cccc(F)c3)N(c3ccc(C(=O)OCC)cc3)C2)cc1 8846745 SEGDEZYFARFOJH-SANMLTNESA-N 474.532 5.736 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 8861800 DBPMFJTXBWXPAT-JKSUJKDBSA-N 451.571 5.182 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](Cc3ccccc3)N1C(SCc1ccccc1C)=N2 8888431 GVHYDDYUELXAAQ-JOCHJYFZSA-N 471.582 5.147 0 40 JKAB COc1c(C(=O)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc2ccccc2c1Br 8899873 WFSIUWQCPLOPOL-UHFFFAOYSA-N 487.353 6.980 0 40 JKAB COc1cc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc(OC)c1OC 8983909 HGURJWFLASDWPS-UHFFFAOYSA-N 491.569 5.264 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3O)nc2c1 9064922 DQTCYUBSRAPNFZ-UHFFFAOYSA-N 467.550 6.043 0 40 JKAB CCCCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OCCC)cc2)cc1 9085918 MZQZIWNJORNYAD-LMSSTIIKSA-N 456.586 6.897 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(Cc4ccccc4)o3)[C@H](c3ccco3)C2)cc1 9127749 KHGAJEXXJCVZAT-NRFANRHFSA-N 458.543 5.032 0 40 JKAB O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1ccc(Cl)cc1 9169305 HWBRFPYDYSOYNF-UHFFFAOYSA-N 476.023 5.281 0 40 JKAB Nc1ncc(-c2ccc(Cl)cc2)c(-c2ccc(OCc3c(Cl)cccc3Cl)cc2O)n1 9187462 RBOUUKKWQCQREH-UHFFFAOYSA-N 472.759 6.638 0 40 JKAB biogenic O=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1ccc(F)cc1Cl 9190405 TYSPPDDDKBCFKM-UHFFFAOYSA-N 475.936 5.493 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2CC)cc1 9237052 WHXDVHFIYCRGDB-BJKOFHAPSA-N 485.613 5.304 0 40 JKAB O=S(=O)(c1cccc(-c2cs/c(=N\c3ccccc3)n2Cc2cccnc2)c1)N1CCCCC1 9293618 MSPBHIOJBUOPSF-SGEDCAFJSA-N 490.654 5.067 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 9345449 DWNYDRVGEOFHSO-ZEQRLZLVSA-N 488.906 5.070 0 40 JKAB Cc1ccc(CSc2nc3ccccc3n2C(=O)COc2ccc(Cl)cc2Cl)cc1 9354967 OWBQCXPGTVIDPP-UHFFFAOYSA-N 457.382 6.663 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCc2ccccc2)c1 9355526 WDBRIUPDKZHUGN-HKBQPEDESA-N 488.587 6.640 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccc(C(F)(F)F)cc2)n1-c1ccccc1 9382832 JNOFVSHWVCHZGD-UHFFFAOYSA-N 498.555 6.003 0 40 JKAB Cc1nn([C@H]2CCOC(C)(C)C2)c2c1[C@H](c1ccc(OCc3ccccc3)cc1)SCC(O)=N2 9432034 VXDFNOMMMZPKJY-OFVILXPXSA-N 477.630 6.325 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9450257 GNWSZEDDUMCKFD-QHCPKHFHSA-N 468.534 5.860 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9487948 DHCDRLXKXMIVLR-IBGZPJMESA-N 471.296 5.545 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C 9492343 IWNRPCGSBICIFB-BEFAXECRSA-N 472.014 5.484 0 40 JKAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9544537 UZGWSLPKWMZFGT-LJQANCHMSA-N 463.950 5.188 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(-c4cccc(C)c4)o3)cc2)cc1 9548720 ZQLICGGBSKLAGS-UHFFFAOYSA-N 488.569 5.427 0 40 JKAB C[C@@H](c1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 9548843 DNHBGWUTYRZGRX-IBGZPJMESA-N 489.620 5.027 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nnc2-c2cccc(OC)c2)cc1 9562167 OXAXUGYLFUKIQM-UHFFFAOYSA-N 486.597 5.023 0 40 JKAB O=C(CSC1=NC2(CCCC2)N=C1c1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1 9599302 JDAQKCXCEPAGJA-UHFFFAOYSA-N 466.821 6.490 0 40 JKAB Cc1csc(SCc2c(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)oc3ccccc23)n1 9619256 UACWTXKRFNIKDN-ZDUSSCGKSA-N 465.556 5.462 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1cccc(Cl)c1Cl 9631930 WAVQLWLPOBKTRI-UHFFFAOYSA-N 455.676 5.439 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)NCc2ccc(Cl)cc2Cl)nnc1-c1cccnc1 9632869 VDJJJWDHUTWUKG-UHFFFAOYSA-N 484.412 5.353 0 40 JKAB COc1cccc(-c2nc3c(c(SCc4cccc(F)c4)n2)Cc2c(CO)cnc(C)c2O3)c1 9673590 PQUOIJHEQLSLMA-UHFFFAOYSA-N 475.545 5.476 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3sc4c(c3c2=O)CCCC4)c1 9763586 MKLYHDYGYHRJDG-UHFFFAOYSA-N 479.602 5.504 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccc(C)cc3)o2)cc1 9798192 BIVJQOFUTDMEOI-UHFFFAOYSA-N 451.573 5.441 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)c(C)c4)n2)Cc2ccccc2O3)cc1 9859676 BLQRRKUHSVMFIV-UHFFFAOYSA-N 467.594 6.496 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)n(-c2ccccc2)n1 9984303 AZSDWWRYGFECLJ-UHFFFAOYSA-N 469.545 5.661 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)cc2)cc1 10111978 AIEZBWNLAPWAGL-LJQANCHMSA-N 450.604 5.584 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1)C(=O)NCc1ccco1 10215037 XOHQLPJNQRTUOR-QGZVFWFLSA-N 464.591 5.274 0 40 JKAB COCCn1c(SCc2nc(-c3ccccc3)oc2C)nc2ccc(Br)cc2c1=O 11211422 NZDXBRSUXXSTEY-UHFFFAOYSA-N 486.391 5.061 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2c(F)cccc2Cl)c(OC)c1 11758410 FXVGZQKFMARBML-UHFFFAOYSA-N 468.868 5.747 0 40 JKAB O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1C(F)(F)F 12284889 JKLSCBNJWDJHOF-UHFFFAOYSA-N 454.448 5.654 0 40 JKAB CC(C)Oc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 12321049 VARALEBLHKQXKZ-ZCYQVOJMSA-N 487.814 7.676 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)c1 12479167 VWRVFQCRWNBKMG-MHZLTWQESA-N 474.601 5.472 0 40 JKAB Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCCC(=O)N[C@@H](C)c4ccccc4)nnc23)c1 12528363 XSXVHOTUYQUTKM-FQEVSTJZSA-N 497.624 5.010 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccccc1Oc1ccccc1 12541369 BEKMOPMEEAZJML-UHFFFAOYSA-N 462.546 5.365 0 40 JKAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@@H](c2ccc(C(F)(F)F)cc2)N1 12559132 VLWHBJYFGYHPTN-OAQYLSRUSA-N 451.473 6.238 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c3ccccc3n2)cc1 12623561 NOQFOYCLYSSLOS-UHFFFAOYSA-N 471.582 5.247 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)NC12CC3CC(CC(C3)C1)C2 12648574 YUDOWNAWGKIYBH-UHFFFAOYSA-N 492.714 5.350 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCc1nnc(-c2ccc(Br)cc2)o1 12917308 WZPKTWRGULXQKW-UHFFFAOYSA-N 489.391 5.563 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)N4CCCCCC4)c23)C1 13065342 GTOAYJKGQCVZCJ-QGZVFWFLSA-N 457.709 6.214 0 40 JKAB CCc1ccc(-c2nn(CN3CCc4cc(OC)c(OC)cc4[C@H]3c3ccccc3)c(=S)o2)cc1 13071701 JQKHKZHDMIXPPB-AREMUKBSSA-N 487.625 6.057 0 40 JKAB Cc1cc(=O)c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)nn1-c1ccccc1Cl 13095209 VIXOPVNOLLVMLT-UHFFFAOYSA-N 490.913 5.456 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC4)c1 13095820 QLCIJJTZGCRYMO-UHFFFAOYSA-N 461.612 5.034 0 40 JKAB C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1cccc(Cl)c1Cl 13097579 JZLXXQJUZDTUAX-GFCCVEGCSA-N 490.309 5.194 0 40 JKAB COc1ccc([C@@H](CC(=O)c2ccccc2)[C@@H]2C(=O)N(Cc3ccc(Cl)cc3Cl)N=C2C)cc1 13150339 HRPNSIGCKYCBPV-ZEQKJWHPSA-N 495.406 6.393 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495818 JBFNUGBAVVNOQU-RUZDIDTESA-N 472.637 5.164 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1OC 13497904 BQXOUVORELFJQI-SANMLTNESA-N 496.604 5.280 0 40 JKAB Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1 13513764 IABSRIOMHKPDIS-UHFFFAOYSA-N 471.626 6.162 0 40 JKAB CC(C)c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 13514291 FCHPHEUBGZCJLH-NZQKXSOJSA-N 453.405 6.876 0 40 JKAB O=C(Nc1cccc(NC(=O)N2CC[C@@H](c3ccccc3)C2)c1)N1CC[C@@H](c2ccccc2)C1 13564127 LFHWTGRFELLXLW-DNQXCXABSA-N 454.574 5.729 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)NC3CCCCC3)cc2)cc1 13585459 KWGRISUVTMZJRH-UHFFFAOYSA-N 492.641 5.218 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 13672955 SNAMKSWKPJNDHA-MHZLTWQESA-N 479.045 5.785 0 40 JKAB CC[C@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713859 PTIOLQLYNLBKFF-HSZRJFAPSA-N 485.005 5.063 0 40 JKAB Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)o1 13739392 GXNNSDSMWWWUDF-HXUWFJFHSA-N 475.444 5.759 0 40 JKAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1 13750050 KSOGNQDYAOTGEQ-LRDDRELGSA-N 454.980 5.066 0 40 JKAB Cc1ccc(-c2cc(C)nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1 14152916 URRRKZIHSSDTRM-UHFFFAOYSA-N 451.901 6.163 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc(NC(C)=O)cc2)n1CCc1ccccc1 14169760 PZTRUCXBRMMXFU-UHFFFAOYSA-N 486.597 5.130 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)c2oc3ccc(Br)cc3c2C)cc1 14185461 WWCOMKIZUHKMMX-UHFFFAOYSA-N 456.361 6.421 0 40 JKAB C[C@H](OC(=O)c1ccccc1SCc1cscn1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 14249483 COQMJHZKQVOLDF-INIZCTEOSA-N 482.627 5.848 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc2c(c1)OCCO2 14274065 QXFOHXIMQBGXPS-UHFFFAOYSA-N 481.986 5.515 0 40 JKAB O=C(CCCc1c[nH]c2ccccc12)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 14357656 UXAYBUAMMAJYLR-DEOSSOPVSA-N 489.959 5.658 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)ccc1Br 15018974 AWJUXEPLHHYGAN-UHFFFAOYSA-N 457.353 5.030 0 40 JKAB COc1ccc(Cl)cc1-c1nnc2sc(-c3cc(-c4ccccc4)nc4ccccc34)nn12 15084399 NUTVNJNSPDSZAG-UHFFFAOYSA-N 469.957 6.397 0 40 JKAB COc1ccccc1[C@H]1[C@H](C(=O)Nc2ccc(F)cc2Cl)CCC(=O)N1c1ccc(C)cc1 15327175 NFWUZRGOQUROLM-NLFFAJNJSA-N 466.940 5.919 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 15906535 IHOIFNZBCUNNSJ-HPZUDSRNSA-N 497.372 7.708 0 40 JKAB Cc1ccc2c(CC(=O)OCc3nc4scc(-c5ccccc5Cl)c4c(=O)[nH]3)coc2c1 16044134 VJCXAAFCSCJVDA-UHFFFAOYSA-N 464.930 5.646 0 40 JKAB Clc1ccc([C@@H]2[C@@H](c3ccccc3)N[C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 16478151 RWHGNXSPUOHXDW-SLGZMBILSA-N 484.042 8.476 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(Cl)c(C)c2)CC1=O 16902490 YCIWGPNMOYQIMO-LJQANCHMSA-N 475.976 5.606 0 40 JKAB CCc1ccccc1Cc1cc(C)cc(C)c1S(=O)(=O)Cc1cc(Cl)cc(Cl)c1O 18194789 FVGCQEXVXNGMFY-UHFFFAOYSA-N 463.426 6.443 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 18323392 DGPDLHVHLXWXGT-NPMXOYFQSA-N 467.518 5.010 0 40 JKAB biogenic C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 19856639 JJFWDWLMEQSMHE-INIZCTEOSA-N 478.492 5.291 0 40 JKAB c1ccc(CN2CCc3c(sc4ncn5nc(COc6cccc7ccccc67)nc5c34)C2)cc1 20065805 NCUIYQCGNQZZKJ-UHFFFAOYSA-N 477.593 5.630 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 20490831 ALQWDMBEPRYOOZ-CLJLJLNGSA-N 496.636 5.790 0 40 JKAB COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 20611389 HXTGDZLWNJYACQ-UHFFFAOYSA-N 480.307 6.718 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2cccs2)cc1 20855058 HPXZKVGOWVWDKI-OAQYLSRUSA-N 450.361 5.959 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(F)c(Cl)c2)cc1C 21353777 OSXJWIODLJZHIG-UHFFFAOYSA-N 452.960 5.235 0 40 JKAB CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1 22057935 CTLSGPNTAAJWSZ-ZQHSETAFSA-N 471.641 6.948 0 40 JKAB Cc1ccc(C)c(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1 22274589 NFHQEZXVTJEUSH-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 22429889 SKGVSPZMWSVMIL-NRFANRHFSA-N 477.413 5.456 0 40 JKAB CCOc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2nc(-c3cccs3)oc2C)cc1 23608212 XUXJEMHNOCGLHL-UHFFFAOYSA-N 458.561 5.094 0 40 JKAB O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)[C@H]1CCCN(C(=O)c2ccco2)C1 25349799 OJYYIFMWGFLWQM-GHTZIAJQSA-N 475.976 5.215 0 40 JKAB COc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)NC(C)=C2C(=O)Nc2ccccc2C)ccc1O 31829989 DYOARMIAODMEGM-UHFFFAOYSA-N 497.595 5.530 0 40 JKAB COc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)c1 32127847 JWYFFBNAPCOJOB-UHFFFAOYSA-N 453.523 5.783 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1 33028258 NHEYPDMBBYGSFV-UHFFFAOYSA-N 479.602 5.047 0 40 JKAB Cc1ccc2c(c1)c(=O)n(CCCOC(C)C)c1nnc(SCc3ccccc3Cl)n21 33256497 BWCZQIOFOUXXRY-UHFFFAOYSA-N 456.999 5.113 0 40 JKAB CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1ccccc1N1CCN(c3cccc(Cl)c3)C[C@@H]12 33428962 PNLMRLOKUZEJAQ-IAPPQJPRSA-N 471.004 5.309 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 34719194 GXOHTGDQMJHUIE-UHFFFAOYSA-N 461.798 5.464 0 40 JKAB CCOc1c(Cl)cc(C(=O)Nc2ccc(Cl)cc2Cl)cc1OCc1ccccc1 35124878 IWAHJWQUANHDAJ-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB COc1cccc(C(=O)CSc2nnc3c4c(-c5ccc(F)cc5)csc4ncn23)c1 35289017 BHOHAPNSWUIUAJ-UHFFFAOYSA-N 450.520 5.129 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc(OCc2ccccc2Cl)cc1 35645229 QYKBBNQXGYQRFS-SRZZPIQSSA-N 489.811 7.117 0 40 JKAB O=C(c1ccccc1)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@@H]1c1ccco1 35683991 CSMKXXLFPDYSDQ-XMMPIXPASA-N 471.538 5.072 0 40 JKAB CC(C)(C)c1ccc(OCCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)cc1 36089879 AWKOZZYMPBAKKQ-XHPQRKPJSA-N 484.621 5.602 0 40 JKAB CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C 36265367 JZFSMVXQUWRSIW-ZWWLJMGGSA-N 456.711 7.234 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(OCCSc2ccccc2)cc1 38754864 BSFCTHAHJNBILE-UHFFFAOYSA-N 451.897 6.782 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cl 39986521 CAUCETAXBFOCBK-UHFFFAOYSA-N 499.338 5.060 0 40 JKAB CC(C)N(C(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)c1ccc(Nc2ccccc2)cc1 40157885 IMLSMINDMVMEHT-UHFFFAOYSA-N 474.582 6.052 0 40 JKAB CC(C)NC(=O)CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(OC(F)F)cc1 44088286 FYRJVQZBGLTTDP-UHFFFAOYSA-N 496.377 5.520 0 40 JKAB CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](c3nc(-c4ccccc4)no3)C(C)C)cc2)cc1 48290863 HNKAJFKZASTEEA-XMMPIXPASA-N 490.585 5.038 0 40 JKAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)cc(C)c1 57488239 GRQPBHFTEPPOED-UHFFFAOYSA-N 463.628 5.205 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2 58886052 CNYHWWNHZYZMMF-UHFFFAOYSA-N 475.397 6.204 0 40 JKAB O=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)c2cn(Cc3ccccc3)c3ccccc23)CC1 62575442 RJNFJLKXZLLOJK-UHFFFAOYSA-N 487.003 5.723 0 40 JKAB Cc1cc(Sc2ncccn2)ccc1NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 62595124 DKPBPULVSMGGFF-UHFFFAOYSA-N 497.502 5.062 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccccc2)C[C@@H]1c1ccc2nccnc2c1 65532325 BXTRGVOVNGITJF-HHHXNRCGSA-N 471.564 6.241 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1nc2ccccc2s1 67216666 SVONHUPMJQQMJD-UHFFFAOYSA-N 485.015 5.441 0 40 JKAB CCN(c1c(S(=O)(=O)c2ccc(F)c(Cl)c2)cnc2cc(F)ccc12)C1CCCCC1 71775293 VANGRACUMCKVCM-UHFFFAOYSA-N 464.965 6.158 0 40 JKAB Oc1ccc(/C=C2\c3cc(O)cc(O)c3[C@@H](c3ccc(O)cc3)[C@H]2c2cc(O)cc(O)c2)cc1 72320225 BIQMSWPBPAKGSE-BHNBGTCQSA-N 454.478 5.390 0 40 JKAB biogenic,in-vitro C[C@H](CC/C=C(\CO)C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 72937984 YWPLTMNXKKXXII-HJTGRKLOSA-N 472.710 6.206 0 40 JKAB biogenic O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 89825908 LTFIKPRHGUHRLE-SANMLTNESA-N 477.582 5.032 0 40 JKAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 100210945 JZNSHSOKIWJMSS-BJESRGMDSA-N 451.353 5.055 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(O)=C2[C@@H]1c1cccs1 100426976 CBYNEMMKENIHOJ-PPHZAIPVSA-N 466.562 7.205 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2cccs2)N3)C1 100598189 CIQCHBQMFZXTHL-QCBOUXAHSA-N 452.546 5.646 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc(C(F)(F)F)c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 102765907 IDXWPVHIESARKE-HKBOAZHASA-N 472.850 5.410 0 40 JKAB CCOc1ccc(C2=C[C@@H](c3c(F)cccc3Cl)n3c(nc4ccccc43)N2)cc1Cl 102799576 CEEHKFZVBBTSOM-NRFANRHFSA-N 454.332 6.937 0 40 JKAB CC(C)(C)C(=O)CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F 104367451 UTFPIBJNUNPITC-GZTJUZNOSA-N 465.377 6.225 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C2=O)cc1 214458892 UMOXIMAHTXNFTI-UDWIEESQSA-N 454.345 6.254 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 222507895 HCFYHLGZCKVLQE-NRFANRHFSA-N 467.462 5.559 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222580069 XGYPIJQDFGTILO-HKBQPEDESA-N 498.711 6.463 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 222627361 WADYNNNCVKVKCQ-VWLOTQADSA-N 497.010 5.270 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 222688716 DCKNBRHFFYABPD-QFIPXVFZSA-N 499.866 6.138 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1)c1cccc(Cl)c1 222776726 CFLLGSUBGNWFIO-UHFFFAOYSA-N 479.001 5.389 0 40 JKAB CC[C@H](C(=O)NCc1ccc2ccccc2c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222809152 PKEHJFHQQPATPE-OAQYLSRUSA-N 465.402 5.008 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 223013981 BPMXOIXBAZNWRZ-SFHVURJKSA-N 479.448 5.629 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 223029594 CVBOPBKWRACBEW-UXHICEINSA-N 461.071 5.522 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 223088630 WUMIPOZJUROCPW-DLBZAZTESA-N 451.007 5.044 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 223425460 VWYQOAJOQUKEAL-NRFANRHFSA-N 485.049 5.646 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1C 223428006 CWXPULLOJHHREG-IBGZPJMESA-N 471.022 5.865 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223437829 VTWFUPYRPKTFQN-RPBOFIJWSA-N 485.565 5.221 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 223595086 AEFXADCQTITUTF-FNZWTVRRSA-N 497.466 6.091 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 223759229 WKSBFRPYUXCNDW-RXFWQSSRSA-N 497.010 5.413 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(N4CCN(c5ccccc5)CC4)nc3)CCCC2)cc1 223984052 RCXWFRNCNWADNQ-UHFFFAOYSA-N 489.664 5.346 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1C1CCCC1 224010287 DTADCOVOLXNRTR-DQEYMECFSA-N 460.603 5.521 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 224066567 BPYNSLQOJKBFMU-AREMUKBSSA-N 479.020 5.194 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)c1 224227417 YGNJWOWANMTSAV-BJKOFHAPSA-N 467.623 5.968 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 224287978 OYDMFJHXZXNZTE-VWLOTQADSA-N 482.983 5.024 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C(=O)OC)cc1 224353980 MYPLLYPUQDTAIX-UIOOFZCWSA-N 482.609 5.398 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n(-c2ccccc2)c1C 224385463 HQHCMCMUCKGIFT-URLMMPGGSA-N 480.681 7.098 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224411829 NSBLEOFNBSNKKO-MHZLTWQESA-N 490.619 5.376 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224446166 NGNVPECYBCFCFS-PKTZIBPZSA-N 459.502 5.356 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 224512879 XADXMLWQWDTSCR-DEOSSOPVSA-N 471.428 6.023 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccc(OC)cc1 224603647 KYZUDXHSPWSFLN-UHFFFAOYSA-N 485.605 7.076 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccn3C3CCCC3)cc2)cc1 224700450 BMQGHLQNEANGMP-FQLXRVMXSA-N 494.664 7.276 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224768136 RUQFKIHMQDYWGU-MHZLTWQESA-N 474.670 5.393 0 40 JKAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878877 ZMJXCLFNFYNEBW-PKTZIBPZSA-N 490.972 5.107 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224897409 FZXSSKDKWMFISL-MUUNZHRXSA-N 491.075 6.000 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)ccc1F 224913318 MZRPYKHHUFRUKV-JWQCQUIFSA-N 477.992 6.928 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 224969889 YTRYZPRAFSXIEE-SFHVURJKSA-N 465.421 5.241 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 225048193 PULPLDDCNBZWJS-WOJBJXKFSA-N 461.071 5.853 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1 225135256 PDXATTYLTJICIN-JOCHJYFZSA-N 491.495 5.324 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1OC 225201228 BZBJZJFCDZRFOF-CLJLJLNGSA-N 489.645 5.532 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)N[C@H](C)CC)cc1 225307128 AJPMRXHYFLQTGF-MSOLQXFVSA-N 463.449 5.820 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225327078 PBLJBCWIFKUANN-OAQYLSRUSA-N 499.866 5.976 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCSc1ccccc1 225354037 LAGWZNFXSUZWEX-VWLOTQADSA-N 452.664 5.468 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl 225380837 WTKCSONRGCVHMT-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1C1CCCC1 225527184 BBURETLJPHQXOR-SVBPBHIXSA-N 487.673 5.616 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2O1 225542298 AMWJBBZZEFQMRT-FQEVSTJZSA-N 470.616 5.361 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225556306 IEJVRVFIPISIBN-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225589813 ROQDCHWCMZNAAN-HHHXNRCGSA-N 472.629 5.057 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 225692033 MCRULDKEBBFSPM-KSFYIVLOSA-N 483.867 6.302 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1OC 225696426 LLLHCZSYBAHQFM-OXJNMPFZSA-N 481.420 5.103 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c(C)n1C 225703068 AHBOGRGQUPIXBT-SVBPBHIXSA-N 483.641 5.191 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 225747044 LZCSFXWRKRQEPB-JTSKRJEESA-N 465.421 5.403 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 225987356 LCZMUBAEFZQTAV-UHFFFAOYSA-N 463.386 5.308 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)Cc5conc5C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 230402327 KGRUVADREYTUHF-GCMVIICMSA-N 493.732 7.663 0 40 JKAB Cc1ncsc1-c1cc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)ccn1 257281200 OOCFITJCPVOBGQ-JOCHJYFZSA-N 462.550 5.599 0 40 JKAB O=C1CCCC[C@H]2[C@@H](C[C@H](Cc3ccc(F)cc3)N2Cc2ccccc2OCc2cccnc2)N1 257334282 YFGMOXBBTGBTDU-VJGNERBWSA-N 473.592 5.044 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CC[C@@H]2NC2(C)C)[C@@]1(C)CC3 263597178 GLNZMDUERMXBBH-KQTBIYSISA-N 483.781 7.834 0 40 JKAB COC(=O)c1c(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)sc2c1CCN(C)C2 408563459 MYDDFTQUVRUAQM-XMHGGMMESA-N 466.990 5.355 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 408573858 PAGQDFZHLYNEQX-ACCUITESSA-N 491.399 8.182 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC(c2ccccc2)c2ccccc2)ccc1C 408623066 XVGQQARUWUCQMC-UHFFFAOYSA-N 470.594 5.624 0 40 JKAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 408624449 QHLSIPVEDUDLBY-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB O=C(O)/C(=C/c1ccc(Sc2nc3ccccc3s2)o1)Sc1nc2ccccc2[nH]1 408635174 XOPKTOKROQFBKR-BOPFTXTBSA-N 451.554 6.135 0 40 JKAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)c1C 408642943 PWKHDSJHXYJIQQ-QHCPKHFHSA-N 450.538 6.241 0 40 JKAB COc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 408666096 NSILVLKVCVUZNC-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccccc2Cl)nc1-c1ccc(Cl)cc1 408698228 MLXVPVXIABDUGK-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB O=C(c1cc2cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc2s1)N1CCCC1 408713148 LWFPWALSOUXAEQ-UHFFFAOYSA-N 455.388 5.245 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)c3ccccc32)cc1 408867101 ITCFNJUINKWDFJ-QFEZKATASA-N 499.567 5.812 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408919858 DKICFCLFDXJLCP-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCc1ccc(Cl)cc1 408988175 HIYRWNMIDWCNNE-UHFFFAOYSA-N 466.990 6.574 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 409020312 NUXHKALNEOHCJC-BRABVMKYSA-N 496.426 7.016 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccccc2OCc2ccc(Br)cc2)C1=O 409062677 YVCZTSQKJGOREU-HMAPJEAMSA-N 496.382 6.278 0 40 JKAB COc1cc(CNc2ccccc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409115689 SVLBWFYBRVDWCL-UHFFFAOYSA-N 462.365 5.146 0 40 JKAB O=C1S/C(=C/c2cc(Cl)cc(Br)c2O)C(=O)N1CCCc1ccccc1 409131175 KAHYJCYHVJKLCP-MHWRWJLKSA-N 452.757 5.477 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 409139443 AVLZQCRZECSIFI-AWEZNQCLSA-N 454.511 5.080 0 40 JKAB Cn1c(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)s/c1=N\C(=O)c1ccc(Cl)cc1 409207248 UPKHJEMYUDMJAO-YCNYHXFESA-N 481.020 7.482 0 40 JKAB O=C(CN1C(=O)N/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O)Nc1ccccc1F 409209296 FIJBFVZWWQKEOB-WGOQTCKBSA-N 495.510 5.089 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O 409225623 RLJWXQJMASKDBF-CIAFOILYSA-N 484.936 5.706 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409314739 SGTCIEJVNSHFRL-UHFFFAOYSA-N 464.921 5.069 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 409409344 NTURYCFOPGGYAS-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB COc1cc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(Cc3ccccc3)n2)cc1OC 585264472 CUWJEMSVCYOATG-UHFFFAOYSA-N 478.932 5.399 0 40 JKAB CCOc1cc(OC)ccc1-c1ccc(C(=O)O)c(COc2ccc(Cc3ccccc3)cc2)n1 585265027 FNCVEIKORGMGPU-UHFFFAOYSA-N 469.537 6.024 0 40 JKAB CC1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Br)cc2)N3)CC1 675296 DNJCLKMETDTTAP-NVXWUHKLSA-N 471.321 5.178 0 40 JKAB CC1(C)CN(c2ccccc2)C(=O)[C@H]1OC(=O)[C@@]1(C)CC2c3ccccc3C1c1ccccc12 688160 LZMBHLSPUFNMEO-YANQQZHQSA-N 451.566 5.659 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)c4ccccc4Cl)c3)n2C)cc1 694046 LMSAHJFRXQIXAO-UHFFFAOYSA-N 492.004 5.427 0 40 JKAB COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C 871579 VVTTVZSXLGKWLY-UHFFFAOYSA-N 486.855 5.613 0 40 JKAB CC(C)Oc1ccccc1NC(=O)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 936098 QOWJMTZRCQDUJR-UHFFFAOYSA-N 489.959 5.157 0 40 JKAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 1055957 QBXIFJXBNLHWQY-UHFFFAOYSA-N 468.884 5.193 0 40 JKAB COc1ccccc1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC 1327053 IEFZGVDBIPZTHJ-UHFFFAOYSA-N 471.557 5.396 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 1331868 FVZFKRHDDIFSAL-HHHXNRCGSA-N 470.594 5.390 0 40 JKAB Cc1ccc(SC2=C(Nc3ccc(Cl)cc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1 1913096 VXJVQBFNUNTQPE-UHFFFAOYSA-N 473.356 6.430 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1 1953763 DXTLSDCAOBNOSO-UHFFFAOYSA-N 476.335 5.295 0 40 JKAB O=C(c1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1C(=O)c1nc2ccccc2s1 2191350 SVCKCTKEAURPQR-UHFFFAOYSA-N 459.530 6.097 0 40 JKAB COc1cc2c(cc1NC(=S)NC(=O)/C=C/c1ccc(Br)cc1)oc1ccccc12 2225762 UCTAOPBJIXZXKY-DHZHZOJOSA-N 481.371 5.884 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1 2226021 YGHSXBDOEHYNGQ-UHFFFAOYSA-N 470.381 6.225 0 40 JKAB COc1ccc(/C=C2\c3ccccc3-c3ccc(C(=O)CCCCN4CCCCC4)cc32)cc1OC 2227491 ZGWIGGITTAKIII-VFCFBJKWSA-N 481.636 7.112 0 40 JKAB CCCCCOC(=O)c1c(N)n(-c2ccc(OC(F)(F)F)cc2)c2nc3ccccc3nc12 2406550 CNLKTWFPIPSGLO-UHFFFAOYSA-N 458.440 5.402 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2cccc(C)c2)cc1 2444232 CNXYDKALCSCOCK-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB Clc1ccc(CSc2nc(CCc3n[nH]c(SCc4ccc(Cl)cc4)n3)n[nH]2)cc1 2581610 KGJNDCGACGGMHC-UHFFFAOYSA-N 477.446 5.599 0 40 JKAB CCc1c(C)sc2nc(SCC(=O)Nc3ccc(OC)cc3)n(-c3cccc(C)c3C)c(=O)c12 2635572 JZHLOIDBTPIKFI-UHFFFAOYSA-N 493.654 5.674 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3cccc(F)c3)c2c1C 2657964 CSPRZQNFRZMNHA-UHFFFAOYSA-N 453.564 6.351 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3011238 ZQLYMIQQSQIRCL-RDTXWAMCSA-N 499.276 5.831 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)ccc21 3215716 ZPPVEEJKQXEJER-UHFFFAOYSA-N 475.614 5.631 0 40 JKAB O=C(Nc1ccccc1N(CCc1ccccc1)C(=O)c1ccccc1F)c1ccccc1F 3227863 ZLMINFADWDBFSH-UHFFFAOYSA-N 456.492 6.107 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc(Br)ccc2Cl)c(C)n1Cc1cccs1 3296178 OPNNBGLJHPIWQZ-UHFFFAOYSA-N 466.784 5.670 0 40 JKAB COc1ccc(C)cc1-n1c(SCC(=O)c2ccc(Cl)cc2Cl)nc2ccccc2c1=O 3327946 IPHSDORNVMAJDF-UHFFFAOYSA-N 485.392 5.985 0 40 JKAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(C)c1 3347236 NLAXIJRKJNOMMC-UHFFFAOYSA-N 497.580 5.241 0 40 JKAB CCCCCOc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC 3636454 QSKXWCQBBKAAJE-QHCPKHFHSA-N 474.623 5.114 0 40 JKAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCC)cc4)c(=O)n3n2)cc1 3649231 GPMYAAUGPQJITO-NKFKGCMQSA-N 463.603 5.114 0 40 JKAB COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc1C2 3651683 FNLRKBJYLSZOJE-UHFFFAOYSA-N 457.393 6.035 0 40 JKAB COCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1ccc(OCCC(C)C)c(OC)c1 3655681 KRPVHSFGFRWBKE-RUZDIDTESA-N 479.573 5.035 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)c(O)c2)cc1 4089545 UNAOOTCJCVWQSJ-UHFFFAOYSA-N 489.597 6.123 0 40 JKAB COc1ccc(NC(=O)COc2ccc(C(=O)Nc3c(C(C)C)cccc3C(C)C)cc2)cc1 4291142 MXKSUJDARVVNKF-UHFFFAOYSA-N 460.574 6.212 0 40 JKAB c1ccc(CN(Cc2ccccc2)c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)cc1 7500208 VPTNBOIEKNYSFL-UHFFFAOYSA-N 468.644 8.100 0 40 JKAB COc1cccc(/C=C(/CC(=O)Nc2ccc(N3CCOCC3)cc2)c2nc3ccccc3s2)c1 8687603 BBRZYKRLSUTSMP-FXBPSFAMSA-N 485.609 5.711 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1 8835695 SEBFBEQTVLLAKE-CXUHLZMHSA-N 483.593 6.335 0 40 JKAB O=C(Cc1csc(SCc2ccc(Br)cc2)n1)N1CCN(c2ccccc2)CC1 8854508 WHTBPPFFNDASRI-UHFFFAOYSA-N 488.476 5.089 0 40 JKAB CCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 8869820 CNVDSCAUVUITRA-XMMPIXPASA-N 471.663 5.383 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cccc4cccnc34)cc12 8898382 HVHZKKAIXDDKGN-UHFFFAOYSA-N 484.533 5.528 0 40 JKAB COc1c(C(=O)Nc2cccc(Cl)c2N2CCCCC2)cc2ccccc2c1Br 8901092 QZNJHRZIAZVDCH-UHFFFAOYSA-N 473.798 6.507 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(N2CCOCC2)c(Cl)c1 8901134 AOUSNGGQSUIAQJ-XBXARRHUSA-N 477.775 6.395 0 40 JKAB Cc1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2ccccc2)o1 8986308 WENGEXDFEVJBBO-UHFFFAOYSA-N 450.538 6.100 0 40 JKAB O=C(CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1ccc(F)cc1F 9118427 WKWBDDKFHKDJSV-UHFFFAOYSA-N 457.546 5.053 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(F)cc1F 9142406 YMCFJZYHHBKBQH-XBXARRHUSA-N 453.297 6.058 0 40 JKAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3sc4ccccc4c3Cl)o2)n1 9224272 WJIZUUBAXSBVQI-UHFFFAOYSA-N 481.994 5.716 0 40 JKAB COc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccc(Cl)cc1Cl 9233739 VZZDJERAZSRJSU-NWVWQQAFSA-N 463.405 5.309 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238282 QOUFQZIZRBNNCC-VQTJNVASSA-N 481.503 5.362 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(COc5c(C)cccc5C)nc4c32)cc1 9281264 ZIQPKZGBORZBOC-XMMPIXPASA-N 480.524 5.320 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)Nc3nc4ccccc4n32)cc1 9289573 LMNOQNQBQYQHJX-QHCPKHFHSA-N 478.474 5.991 0 40 JKAB Cc1nn2c(C)c(C(=O)Nc3ccccc3Cl)nnc2c1-c1ccc(Br)cc1 9305375 JVMMLFWQDKMDNA-UHFFFAOYSA-N 456.731 5.076 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nnc2-c2ccc(C(C)(C)C)cc2)cc1 9308010 JEMIJUFJVVDBGK-UHFFFAOYSA-N 498.696 7.394 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 9308387 DQFIBMUAPZZXCF-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccccc3NC(=O)c3ccccc3)n2)cc1OC 9349151 AVRQISRSLWLHBR-UHFFFAOYSA-N 459.527 5.332 0 40 JKAB CCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(C)c(C)c3)c3ccccc23)cc1 9394723 RUDMFEVUIBKCFI-UHFFFAOYSA-N 485.653 5.981 0 40 JKAB CCOCc1c(C(=O)Nc2nc(-c3ccc(CNC(C)=O)s3)cs2)oc2ccccc12 9467852 ZUSXCHSQFDYAEP-UHFFFAOYSA-N 455.561 5.043 0 40 JKAB O=C(NC1CCCCCCCCCCC1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 9519445 MQJJYJPFENUQAW-UHFFFAOYSA-N 479.665 5.626 0 40 JKAB Nc1c(C(=O)c2cccs2)sc2nc(C3CC3)cc(-c3ccc(Br)cc3)c12 9524266 BQZMGSPBCWPVDN-UHFFFAOYSA-N 455.402 6.478 0 40 JKAB Cc1c(CC(=O)NCCc2ccc(O)cc2)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 9531741 LQFOECVNSZINND-UHFFFAOYSA-N 485.511 5.569 0 40 JKAB CCOc1ccccc1NC(=O)CSc1ccc(-c2sc(-c3cccs3)nc2C)nn1 9578057 IWWYMOSJTZRXNP-UHFFFAOYSA-N 468.629 5.767 0 40 JKAB Cc1nc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n(C2CCCC2)c1C 9714850 XAKJAWKJXFLLID-OAQYLSRUSA-N 455.624 5.232 0 40 JKAB C[C@@H](c1nnc(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)n1-c1ccc(F)cc1)N(C)C 9730863 YLJFGGODPXERHC-JKSUJKDBSA-N 496.637 5.272 0 40 JKAB CCOc1cc(C(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)cc(OCC)c1OCC 9739615 WDWGVXFZLVNBML-UHFFFAOYSA-N 491.587 5.112 0 40 JKAB COc1ccc(NC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1Cl 9784895 XHYLUAVMEOZOMU-UHFFFAOYSA-N 451.335 5.284 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(oc4ccccc43)c2=O)cc1 9834349 QACZZTGNAYYMTN-UHFFFAOYSA-N 475.501 5.010 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cc2ccccc2o1 9850243 SLLASMOAJUXIJR-UHFFFAOYSA-N 485.609 6.418 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@H](C)C(=O)Nc3cccc(C)c3C)n2)cc1 9908096 KCKUOWOHPPKGHI-OAQYLSRUSA-N 481.604 6.032 0 40 JKAB CC(=O)N1c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2C(C)=CC1(C)C 9968905 NWGYLFXHKDWNIC-UHFFFAOYSA-N 457.617 7.618 0 40 JKAB Cc1ccc(C(=O)N2c3ccccc3N=C(c3ccc(Cl)cc3)C[C@H]2c2ccccc2)cc1 10013808 LGYLQVAAIXINOP-NDEPHWFRSA-N 450.969 7.561 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccc2)cc1C 10212493 JNCNJEKGELZRGH-UHFFFAOYSA-N 482.531 6.301 0 40 JKAB CCOC(=O)/C(=C\c1cccc(OCc2ccccc2)c1)c1nc2sc(C)c(C)c2c(=O)[nH]1 10218573 QQJODSWYVUORTN-STZFKDTASA-N 460.555 5.284 0 40 JKAB CCOP(=O)(OCC)c1nc(/C=C/c2ccccc2)oc1NCc1ccc2c(c1)OCO2 12111482 QHOGVQKKFFKHEY-ACCUITESSA-N 456.435 5.077 0 40 JKAB COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccccc2)cc1 12371044 BTIUUSMPSONBJO-UHFFFAOYSA-N 455.543 5.344 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(Cl)c1 12411184 SKKOLNZZVPMZGS-UHFFFAOYSA-N 488.931 5.207 0 40 JKAB COC(=O)c1ccc(COc2ccc([C@H]3C4=C(Nc5nnnn53)[C@H](C(C)(C)C)CCC4)cc2)cc1 12537598 KEZPUHHFIAGSLY-VWNXMTODSA-N 473.577 5.154 0 40 JKAB COc1ccc(-n2c(C)nnc2SCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)cc1 12554680 IXYSAPGLOAGFNV-UHFFFAOYSA-N 482.993 5.248 0 40 JKAB Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)NC[C@@H]2CCCO2)c(C)c1 12600375 RIFLBKZPXKCMFV-FQEVSTJZSA-N 456.011 5.197 0 40 JKAB CCCCCCOc1ccc(-c2nnc(-c3cc(OC)c(OC)cc3NC(=O)[C@H]3C[C@H]3C)o2)cc1 12870101 UMMAEDSXGUTUBC-XLIONFOSSA-N 479.577 5.974 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2cc(Cl)sc2Cl)c(O)n1)c1cccc2ccccc12 12976499 XREILFJKVANKCE-LLVKDONJSA-N 491.425 5.735 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)c1cc(C)n(C(C)C)c1C 13040257 PYRATDCDGDHSOM-ZHACJKMWSA-N 457.933 5.412 0 40 JKAB CCc1ccc(-c2nn(CN3CCc4cc(OC)c(OC)cc4[C@@H]3c3ccccc3)c(=S)o2)cc1 13071699 JQKHKZHDMIXPPB-SANMLTNESA-N 487.625 6.057 0 40 JKAB COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3[C@H]2c2cccc(Cl)c2)cc1 13121940 TWRUFDHASJVGCE-RUZDIDTESA-N 459.933 5.232 0 40 JKAB aggregator O=c1cc(O)nc(SCc2ccc(Br)cc2)n1-c1ccc(Cl)c(Cl)c1 13129031 TUNSKRZFFCIRQV-UHFFFAOYSA-N 458.164 5.300 0 40 JKAB C[C@@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 13129036 QKWLMGRFCWNYCY-MRXNPFEDSA-N 483.442 6.215 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)c(OC)c1 13497847 PAPDQUQJHRNNSZ-RUZDIDTESA-N 498.670 5.198 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 13498621 FACOPNJIVSBWAP-XMMPIXPASA-N 480.657 5.200 0 40 JKAB Cc1ccnc(NS(=O)(=O)c2ccc(/N=c3\ssc4c3-c3ccccc3NC4(C)C)cc2)n1 13532387 CWCKBZMUHOZDAA-QLYXXIJNSA-N 495.655 5.269 0 40 JKAB COc1ccc(CNc2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)cc1OC 13562751 PLPBBNNWHSGSEE-UHFFFAOYSA-N 470.960 6.346 0 40 JKAB C[C@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]1ON(c1ccccc1)[C@@H]2c1ccccc1 13617550 POFJLUIMNQZBLM-ZFGGDYGUSA-N 453.325 5.435 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13678306 CYOZTVWWLXTHTC-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB CCc1nnc2sc(-c3ccc(CNC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3)nn12 13954801 DNNIZEKPEQKBKH-UHFFFAOYSA-N 463.950 5.259 0 40 JKAB Cc1nn(Cc2cccc3ccccc23)c(C)c1NS(=O)(=O)c1ccc(Br)cc1 14226002 FVGBGMJZJFOCGF-UHFFFAOYSA-N 470.392 5.265 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c1 14271235 RUGAASXKQOUNTB-UHFFFAOYSA-N 461.587 5.174 0 40 JKAB NC(=O)c1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCCC2 14274124 MOUZXPBYXDMMBC-UHFFFAOYSA-N 494.425 5.419 0 40 JKAB CCc1ccc(N[C@@H](CC(=O)c2ccc(C)cc2)c2ccc(I)cc2)cc1 14920510 WBFYOROZVNXHRP-QHCPKHFHSA-N 469.366 6.588 0 40 JKAB CCOc1ccc(-n2c(CN[C@@H](C)c3ccc(OCC)c(OCC)c3)nc3ccccc3c2=O)cc1 16047187 MQYIRIBSLHSPHB-FQEVSTJZSA-N 487.600 5.433 0 40 JKAB COc1ccc(NC(=S)NC(=O)COc2ccc(C3CCCCC3)cc2)cc1Br 16226663 FLECCDFKPHAQDZ-UHFFFAOYSA-N 477.424 5.397 0 40 JKAB O=C(NCCCCCCCCCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1 16428389 QEFRTYLIHYUUFH-UHFFFAOYSA-N 474.596 6.809 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)c1ccc(Cl)c(Cl)c1 16789240 NQMPENCIFAIKLD-UHFFFAOYSA-N 474.369 5.780 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(Br)cc2)oc1NCc1ccc(OC)cc1 16806277 KFYQACRNFRPETH-UHFFFAOYSA-N 495.310 5.616 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3ccc(C)cc3)[C@H](c3cccc(OC)c3OC)C2)cc1 17051174 HMMLFFBMXRZUNF-DEOSSOPVSA-N 476.598 5.491 0 40 JKAB C/C(Cl)=C/CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3 20057747 JCYDEJRUSKWZOJ-AQTBWJFISA-N 494.085 6.240 0 40 JKAB C[C@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 20234229 OFUNRZRDWSSGBW-INIZCTEOSA-N 463.386 5.066 0 40 JKAB CCCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)Nc3nc4ccccc4n32)cc1OCC 20672336 JEMOQEQUPKMFFU-VWLOTQADSA-N 463.578 5.854 0 40 JKAB COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(F)cc1 22073691 ZPYLTPIUOQAQNI-KMOWTAILSA-N 458.017 6.761 0 40 JKAB COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1F 22073693 GRSRZFVRVZGERG-AWYKWWOESA-N 458.017 6.761 0 40 JKAB O=C1C[C@@H](N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)C(=O)N1c1cccc(Cl)c1 22780691 XYSSWJJXZFNWDV-RSXGOPAZSA-N 494.422 5.033 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1cccc(C(F)(F)F)c1 23099492 XRMLUIYIEYWRDL-LBPRGKRZSA-N 470.904 5.186 0 40 JKAB CC(=O)N(c1nc(CN2CCC[C@H](c3nc4ccccc4s3)C2)cs1)c1c(C)cc(C)cc1C 23989415 JTIONBZIIFREEH-NRFANRHFSA-N 490.698 6.742 0 40 JKAB Cc1ccc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(C)(C)C)c1 26781421 PJRZOOCZBHCZAT-MHZLTWQESA-N 472.673 5.439 0 40 JKAB Cc1cccc(NC(=O)c2c(-c3ccccc3)c3c4n(c(-c5ccc(F)cc5)cn24)CCCC3)c1 27299471 ZSKBOGFKRZZGBV-UHFFFAOYSA-N 463.556 7.111 0 40 JKAB COc1ccccc1NC(=O)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(F)cc4)cn13)CCCC2 27300037 LGFGELNFKOVYQH-UHFFFAOYSA-N 493.582 7.120 0 40 JKAB COc1ccccc1NCc1nnc(SCC(=O)N(C)c2ccccc2)n1-c1cccc(C)c1C 28047517 AWIYBOBJRXQRAR-UHFFFAOYSA-N 487.629 5.260 0 40 JKAB CCOc1ccc(-c2nc(-c3cccc(NC(=O)c4cccc(OC)c4OC)c3)no2)cc1OCC 28221795 AIVNXHAOXIBSIS-UHFFFAOYSA-N 489.528 5.471 0 40 JKAB COc1ccc(Nc2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccc(C)cc2)cc1 28628053 DEGQHMRYZDAGNZ-UHFFFAOYSA-N 454.935 5.888 0 40 JKAB CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)O)C[C@H](O)[C@]3(C)CC[C@]21C 31538141 RUJQEBHXYLCSKV-UPUNVFHVSA-N 470.694 6.413 0 40 JKAB COc1ccc(C(=O)c2sc(Nc3ccccc3F)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1 33058375 DBIJIQAVEXPTCN-UHFFFAOYSA-N 496.585 5.594 0 40 JKAB CCCCCCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)N=C2O)cc1OCC 33737835 DKDOHTFCBNHWOZ-PGMHBOJBSA-N 494.544 5.338 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)ccc3o2)c(Cl)c1 35176694 HABRKICPRSDCTQ-UHFFFAOYSA-N 456.929 7.586 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(C)cc1C)C(c1ccc(Cl)cc1)=N2 35372637 ASAHNOGJKPJQQV-UHFFFAOYSA-N 469.054 5.342 0 40 JKAB CCC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@H]1c1c(F)cccc1Cl 35684016 ZRYNQQUWTGIDEX-QFIPXVFZSA-N 485.968 5.368 0 40 JKAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3C)cn(Cc3ccc(Cl)cc3Cl)c12 39556682 NKCHPGSDYGGIEK-JMIUGGIZSA-N 458.414 5.588 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3nccs3)n2-c2cccc(C(F)(F)F)c2)cc1 44087789 QGZRIMWHKQPJSU-UHFFFAOYSA-N 474.533 6.054 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1 57316542 GLTJNMGNUCBHLJ-OVCLIPMQSA-N 492.689 5.031 0 40 JKAB CC(C)c1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)c1 57487843 ANYVFQQCKXDCIR-UHFFFAOYSA-N 470.019 5.955 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3)nc2c1 59294147 INQKUGYDBYCSLJ-FYWRMAATSA-N 493.588 6.898 0 40 JKAB C[C@H](Sc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1)C(=O)Nc1nccs1 59489636 DNIIFHITRJMTHW-AWEZNQCLSA-N 468.629 5.443 0 40 JKAB CCn1nc(C)c2nc(SCc3ccccc3Cl)n(Cc3ccc(Cl)cc3)c(=O)c21 64817201 XHVCQPRKKNYFGT-UHFFFAOYSA-N 459.402 5.569 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(Br)cc2)cc1 71328037 RBSKTYBAYOHOKF-UHFFFAOYSA-N 488.451 5.937 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@@H]2CCCCN2C(=O)c2ccccc2)cn1)C1CCCCC1 72215718 QUBIJGQDVPKVNH-DEOSSOPVSA-N 463.622 6.523 0 40 JKAB COc1ccc(/C=C2/N=C(SCc3nnc(-c4ccccc4)o3)N(c3cc(C)cc(C)c3)C2=O)cc1 96481837 BKDDDIXAKRCCFA-LFVJCYFKSA-N 496.592 6.039 0 40 JKAB Cc1ccc(C(=C2[C@@H]3C=C[C@@H]2[C@H]2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]32)c2ccc(C)cc2)cc1 100982514 HDSSIKKOKLEAJW-KBJUPQRZSA-N 499.532 6.746 0 40 JKAB C[C@H](OC(=O)c1ccccc1SCC(=O)N[C@@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2)C(=O)c1ccc(F)cc1 102401774 KSXKJWWTQCGDDP-SJWLEXSCSA-N 483.605 5.287 0 40 JKAB CC1(C)CC2=Nc3ccccc3N[C@H](c3cccc(OC(=O)c4ccc(Cl)cc4)c3)C2=C(O)C1 102926845 UTGBNMDSUOFNIJ-AREMUKBSSA-N 472.972 7.431 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(O)=C2[C@H]1c1ccco1 102985349 GNXDNUXGJMSOOB-IIMAJNMQSA-N 484.596 7.419 0 40 JKAB Cc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)Cc2ccc(Cl)cc2)o1 104149700 VDSVNJXZHCNPHN-MHZLTWQESA-N 474.988 7.277 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)cc1 106692380 GMZAOJQTAQQTCY-QFEZKATASA-N 456.542 6.374 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccccc1F 106971722 JOGYBKYSIMVLPO-UHFFFAOYSA-N 485.180 7.095 0 40 JKAB C=C[C@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)C1=O 107796777 IIJQLKQAXQHZCI-SJWFJVLYSA-N 456.589 5.343 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)cc1 107826883 QHGFVAVKBIAHOI-SFHVURJKSA-N 487.021 5.520 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)cc1 108897388 UHGZHSKRQHZBMN-SHNDDRJUSA-N 470.635 5.077 0 40 JKAB C[C@@H]1[C@@H](NC(=O)CNc2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)CCC[C@H]1C 108919532 ILENHIYCXDOXTH-VCBZYWHSSA-N 499.371 6.613 0 40 JKAB C[C@H](CC[C@@](C)(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118917994 YTYFNWLHEUUCIW-XCQILPMSSA-N 450.707 7.250 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O)N1CCCC1 205857862 UBPAGYGMPFHMGM-LFVJCYFKSA-N 472.566 5.078 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 222628641 XUCXODIIGYATKM-SANMLTNESA-N 481.011 5.434 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Cl)cc(Br)c3OC)N21 222688618 HIJZZNUBRUWUKJ-OAUYIBNBSA-N 452.805 5.486 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1OCC 222740449 DIJPTKXBQZEIRO-OAQYLSRUSA-N 468.638 5.057 0 40 JKAB O=C(NCc1cccnc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223072148 XVSNAJCLMHCXSA-NDEPHWFRSA-N 498.026 5.234 0 40 JKAB C[C@@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCC2 223187712 DSGAPUXUXVTLDM-QGZVFWFLSA-N 486.996 5.041 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 223312723 CQZCBEVHFBFNOT-QFQXNSOFSA-N 463.021 5.437 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 223455602 BTNVQIRPMUGNJO-VWLOTQADSA-N 499.051 5.489 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccccn1 223547384 NEWGZXZUWTXQFM-PKTZIBPZSA-N 490.430 5.203 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 223558986 HRUOEGMRSSUZLB-SSEXGKCCSA-N 478.592 5.324 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223807935 RSVXUNSRCHOQSQ-LJQANCHMSA-N 459.055 5.358 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 223888908 KTPPQHWCVDJELD-DEOSSOPVSA-N 493.475 6.219 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 224015785 OZDITJFEAYSQHE-SFHVURJKSA-N 475.054 5.058 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 224157069 XVQDZSSNTYBZAL-DEOSSOPVSA-N 473.082 5.748 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224158994 AQSAYKPNKODIJK-MHZLTWQESA-N 488.697 5.783 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 224212857 DJLHFARJVZQMLK-BJKOFHAPSA-N 454.555 5.056 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1 224218450 JEIHYDOGWZTWSN-BJKOFHAPSA-N 489.984 6.179 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 224218644 GUEDGEAZTOMMKE-LOSJGSFVSA-N 460.002 6.789 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 224275503 LAUDOQYFZJEBOR-FQEVSTJZSA-N 451.010 5.615 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224337952 GJXIAVSETGBNII-KRWDZBQOSA-N 499.866 5.995 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)c1 224387355 XMFJHQXMRXXUFA-SXOMAYOGSA-N 497.620 6.429 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2ccco2)N1c1ccc(Br)cc1 224491082 UFYFOHKYBDBAPE-VXKWHMMOSA-N 479.403 5.464 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccc(C(C)(C)C)cc1 224518844 GLIQZNLWPKQPEI-UHFFFAOYSA-N 486.439 7.199 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 224530634 QPNNEFQOFICAEB-DEOSSOPVSA-N 454.636 5.044 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 224579974 HMLTYJUNLKFFTM-RPWUZVMVSA-N 494.041 6.665 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224757274 OICZPUZJBQCRLT-UHFFFAOYSA-N 470.566 5.176 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224789644 WDRBHEWAAFDERB-NDEPHWFRSA-N 454.614 5.236 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C(C)C)[C@H](Cc1ccccc1)C(=O)NC(C)C 224792708 DRHGWYUAKJGYMS-MUUNZHRXSA-N 486.656 5.662 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224819610 FRJBMBPEJLAIQG-GDLZYMKVSA-N 468.641 5.627 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 224875425 XWCCWKALIWRHIE-QFIPXVFZSA-N 499.479 5.945 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 224907457 CHIXXHPUIDXXTP-XMMPIXPASA-N 491.097 5.801 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 224908452 ORISYOGYGQKXEI-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB COc1ccc(CN(C(=O)CCSc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224957003 JFROOUDJNRFOKW-OAQYLSRUSA-N 468.663 5.352 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)cc1Cl 224965212 OGMSRJHZYOVNNJ-RPBOFIJWSA-N 475.017 6.020 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 224986014 GBDLLPJIIICHKJ-UHFFFAOYSA-N 495.000 6.090 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccc2)N1CCCNc1ccccc1 225050417 SOFAKBQQDZIPLR-CLJLJLNGSA-N 453.615 5.347 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 225068081 MBIXRQNJGOPACU-RUZDIDTESA-N 452.664 5.485 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 225148967 BHLPAOYSRIDEDH-QGZVFWFLSA-N 463.405 5.238 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(F)c1)Nc1ccccc1 225533473 RCRNYINBXKQKAT-IZZNHLLZSA-N 485.588 5.013 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 225567826 BGMCHFWFWUFHDL-QGZVFWFLSA-N 451.394 5.094 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225610268 KKHCZHMURQSYEI-GOSISDBHSA-N 463.449 5.991 0 40 JKAB CCSc1nnc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)s1 225625156 GGPYXTZYBVVROZ-IBGZPJMESA-N 491.063 5.330 0 40 JKAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)s1 225700972 UXYZVIKKZVNSKD-UHFFFAOYSA-N 497.067 5.269 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 225756772 KSDWJRLLAZCGTR-UHFFFAOYSA-N 464.631 5.647 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225970687 JYJMDAQUAVHIPE-JOCHJYFZSA-N 492.737 5.502 0 40 JKAB Cc1ccccc1[C@@H]1CC(c2c(C)nc3cc(Cl)ccc3c2-c2ccccc2)=NN1C(=O)C(C)C 226782930 RWQJRCRIXAILPO-MHZLTWQESA-N 482.027 7.506 0 40 JKAB O=C(c1cncc(Cc2cccc(F)c2)c1)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257206670 BELKPGGRGBBVIL-QHCPKHFHSA-N 455.533 5.410 0 40 JKAB O=C(c1ccc(Cc2ccc(F)cc2)nc1)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1 257223545 DXVWHFSQQLWQRA-AREMUKBSSA-N 455.533 5.758 0 40 JKAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408554523 SUVLRFBTIIREHO-UHFFFAOYSA-N 479.385 5.374 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)sc2n1 408618146 DQUFDPSWRNENOK-UHFFFAOYSA-N 487.865 6.616 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2cc3c(ccc4ccccc43)o2)cc1 408628132 USFYHEFXCGNWSJ-UHFFFAOYSA-N 490.968 6.601 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(Br)cc2)c1 408698349 MRGUPVVTITYHIN-UHFFFAOYSA-N 483.369 6.411 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408701584 AHMJXFJDFMJQIK-UHFFFAOYSA-N 461.798 5.464 0 40 JKAB CCC[C@@H]1Nc2ccc(Br)cc2[C@@H](Nc2ccc(Br)cc2)[C@H]1CC 408718150 MMFQWIOMUVOUSI-QRFRQXIXSA-N 452.234 6.985 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)cc1 408727626 FUHDTHZDHFSJMI-NSIYGSDQSA-N 461.561 5.899 0 40 JKAB CCOc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 408840703 DDZMINDUZVQZPQ-KGENOOAVSA-N 461.901 5.611 0 40 JKAB CCOc1cc(C)c(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1C(C)C 408928619 FVQCTWZETFMELF-UDWIEESQSA-N 457.368 5.373 0 40 JKAB CCCc1sc2nc(SCc3ccccc3Cl)n(-c3ccc(CC)cc3)c(=O)c2c1C 409117715 OPMQJUFAOPKRAG-UHFFFAOYSA-N 469.075 7.216 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 409167485 MOKALWLFYHQKPM-OAHLLOKOSA-N 495.453 6.222 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3c(OC(C)C)ccc4ccccc34)C2=O)c1 409169948 TVFKCIQXLYCCDR-UCQKPKSFSA-N 492.622 6.024 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccc(Br)cc23)C1=O)Nc1ccc(Cl)cc1 409172579 DCNWMZAKZCCGLU-IDUWFGFVSA-N 490.766 5.259 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)c2)o1 409177348 FDAMDCLZPYIXTJ-UHFFFAOYSA-N 452.677 5.515 0 40 JKAB Fc1ccc(COc2c(Br)cc(Br)cc2CNc2ccc(F)cc2)cc1 409196666 XLFZUBMNGQUUPT-UHFFFAOYSA-N 483.150 6.681 0 40 JKAB COc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409263586 HZHFJMIISQLIPT-UHFFFAOYSA-N 496.629 5.278 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409350111 SLRTYHRTXJHBLQ-QGZVFWFLSA-N 486.041 5.098 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc2cc(Cl)ccc2o1 409353897 UGOKMVJPWCBDEK-UHFFFAOYSA-N 480.899 6.114 0 40 JKAB CC[C@@H](C)n1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c2ccccc21 409370533 SKBKFEHXOZCRJP-YNJLWJOVSA-N 473.598 5.234 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 409382159 PLXIRESDAVDIQB-UHFFFAOYSA-N 478.957 6.185 0 40 JKAB CC(C)(C)C(=O)N1CCC(Cc2ccc(Nc3ncc(-c4ccc(F)cc4)s3)nc2)CC1 585263060 ZFPGLHDMJJTONT-UHFFFAOYSA-N 452.599 5.915 0 40 JKAB COc1cccc(CC[C@@H]2O[C@@H]3c4cc(Br)ccc4OC(C)(C)[C@H]3C[C@H]2C(=O)O)c1 585264416 BGTFYIZPNUMCCV-FCIYXJNOSA-N 475.379 5.409 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CC[C@](C)(Cc2ccc(C(C)C)cc2)O3)cc1 585267605 PSYGAPBJAUMJSN-WJOKGBTCSA-N 485.624 6.172 0 40 JKAB CCc1nccn1CCCOc1cccc(CN2CCC[C@](COc3ccccc3F)(OC)CC2)c1 585270215 DBCIBPWSGGJOBX-LJAQVGFWSA-N 495.639 5.504 0 40 JKAB O=C(Nc1nc([C@@H]2CCCN2Cc2ccc(Cl)cn2)cs1)c1ccc(Br)cc1 585272809 QZOPJEUOOQLBBU-SFHVURJKSA-N 477.815 5.543 0 40 JKAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1ccc(C(C)(C)C)cc1 643567029 LNDXGAOHNNNRAE-XMMPIXPASA-N 450.623 5.396 0 40 JKAB Cc1cccc(CC(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2Cc2ccccc2)c1 643581930 GYQBXLKEVUEFIA-LJAQVGFWSA-N 476.620 6.182 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2cccc(Br)c2)nc2ccccc12 672900 XUPLKKHKAVOVRD-UHFFFAOYSA-N 461.315 5.323 0 40 JKAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 687612 NKNIRWXTZNUYLP-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB COc1ccc([C@@H]2[C@H](Oc3ccc(Cl)cc3C)C(=O)N2c2cc(C)ccc2C)cc1OC 720669 PAXAERPSOZIFMG-RPBOFIJWSA-N 451.950 5.818 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C(C)=O)c2)n1-c1ccc(C)cc1 793586 JOQCLLKCXGQVRJ-UHFFFAOYSA-N 472.570 5.185 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2Cc2ccccc2)cc1 916273 IYGKBKCLVAVIDH-UHFFFAOYSA-N 458.587 5.253 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2-c2ccccc2)cc1 1224340 YBQMNCRBRVLLTL-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 1331733 HZTRHEOQNSGWED-MHZLTWQESA-N 490.575 5.655 0 40 JKAB Cc1ccc(/N=c2\scc(-c3ccc(Oc4ccccc4)cc3)n2CCN2CCOCC2)cc1 1468282 YDLOITDEUXJNHD-ZIADKAODSA-N 471.626 5.882 0 40 JKAB CCCCCOC(=O)COc1ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc2c1 1770023 MWZZHZJXUQXXRX-UHFFFAOYSA-N 464.436 6.025 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C(C)(C)C)C4)c3ccccc3n2)cc1 2085596 NOKBRIFSVAVABL-LJQANCHMSA-N 497.664 6.774 0 40 JKAB C[C@@H](CCc1ccccc1)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2CCc2ccccc2)C1=O 2091806 FITVVARDQARDLR-GJDOKZOISA-N 491.635 5.459 0 40 JKAB biogenic CCCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)cc1)N(C(C)=O)c1ccccc1-2 2094818 RCDGMPODZHDHFX-HSZRJFAPSA-N 450.564 5.274 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(NC(=O)c3cccc(C)c3)cc2s1 2181765 JMDYYHLPZPXXNW-UHFFFAOYSA-N 489.666 6.713 0 40 JKAB FC(F)(F)COc1nc(NCc2ccccc2)nc(Nc2ccc(OC(F)(F)Cl)cc2)n1 2192064 XQDJETMZSRZNDY-UHFFFAOYSA-N 475.805 5.336 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4c(Cl)cccc4Cl)n12)CCCC3 2210487 NQLLMCAZFGTZMZ-UHFFFAOYSA-N 467.472 6.539 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)ccc1Br 2227925 JSQOKLWKSLFTCN-UHFFFAOYSA-N 497.393 5.875 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12 2394583 LTYJYBDDXZJMRN-UHFFFAOYSA-N 460.411 6.704 0 40 JKAB Cc1cc(C)nc(Nc2nc(-c3ccccc3)nc3sc(-c4nc5ccccc5c(=O)[nH]4)c(C)c23)n1 2395792 WZTMIKCSCXHZOB-UHFFFAOYSA-N 491.580 5.721 0 40 JKAB Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O 2410046 IGYJUWUTOCSWLQ-BDTNDASRSA-N 453.325 5.353 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1OC 2414624 OJNPEYRMCUZFCB-FQEVSTJZSA-N 482.945 5.368 0 40 JKAB COc1cccc(NC(=O)c2c(-c3ccccc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)c1 2443625 NZIUJFSYRVVDDU-UHFFFAOYSA-N 461.565 6.672 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccc(C)cc2)cc1 2453104 NGRHFJKCEOVQKQ-UHFFFAOYSA-N 482.968 5.775 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c(C)c1 2594760 XDWHJUMJFHPDCV-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB COc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccccc2)cc1OC 2597362 OMOZKQMTLDJZHX-UHFFFAOYSA-N 472.397 6.551 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(OC)c(OC)c3)nnc2-c2ccccc2)cc1Cl 2627511 SJEKDSWANNUCJM-UHFFFAOYSA-N 495.988 5.589 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1Nc1nc2ccccc2nc1N1CCCCC1 2646211 HLYBEWKNTUPTJG-UHFFFAOYSA-N 458.587 6.269 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 2650657 WFGFKADBTFYANE-UHFFFAOYSA-N 468.500 6.865 0 40 JKAB Cc1cc(Br)c(NC(=O)CN2CC=C(c3ccccc3)CC2)c(Br)c1 2657605 GZVUUGJNOOWHTH-UHFFFAOYSA-N 464.201 5.248 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c(C)c1 2658890 CVBHJUBBLXYHPV-FQEVSTJZSA-N 454.530 5.044 0 40 JKAB Cc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)N3CCCc4ccccc43)c1C2 2713408 SQPCXOUMJVKXBR-UHFFFAOYSA-N 479.605 6.220 0 40 JKAB O=C(CSC1=Nc2ccccc2C2=N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12)c1ccc(F)cc1 2964244 GECHKJWCGOPWIW-HSZRJFAPSA-N 482.540 5.124 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C)c4)cc3N2)cc1OC 3012135 AAHRBLZVOCJLPA-UZLBHIALSA-N 460.456 5.121 0 40 JKAB Cc1cccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)c1 3145487 ANHCTVCUCMLWMP-OAHLLOKOSA-N 495.657 5.170 0 40 JKAB CCN(CC)c1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1 3188409 KXURHASUUBUJGB-UHFFFAOYSA-N 466.676 6.081 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ccccc1Oc1ccccc1 3268775 BWGIYFVBTDXWJZ-UHFFFAOYSA-N 480.545 6.551 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)s3)c3ccccc3n2)cc1OC 3281989 ZNEVCMBCJOXKEX-UHFFFAOYSA-N 467.930 5.674 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)ccc1Br 3292417 ALLCWNKIBCZLQV-UHFFFAOYSA-N 494.418 5.439 0 40 JKAB COc1ccc(/C=C/C(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1OC 3345046 GLAMARZHOIMBKA-OSJHKOOESA-N 460.961 5.800 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 3447367 SRLAAUYSBPLVHV-QGZVFWFLSA-N 490.560 5.023 0 40 JKAB CCCCN1C(=O)C(c2ccccc2)(c2ccccc2)OC1=C(c1ccccc1)c1ccccc1 3844489 SCNNEOKVOFPCHQ-UHFFFAOYSA-N 459.589 7.006 0 40 JKAB biogenic COc1ccc(C(=O)[C@@H](CC[C@H](CNC(C)(C)C)C(=O)c2ccc(OC)cc2)CNC(C)(C)C)cc1 6075186 RPSRHRCHOHZXED-PSWAGMNNSA-N 496.692 5.558 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Cl)c1OCc1ccccc1F 8431471 QNONGWVZHAALOE-MTJSOVHGSA-N 451.881 5.720 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc(I)c1OC(C)C 8437742 QHNXFEPQBZKSFD-SXGWCWSVSA-N 497.716 5.085 0 40 JKAB O=c1c2ccc(Cl)cc2nc(SCc2nc(-c3ccccc3Cl)no2)n1C[C@H]1CCCO1 8705445 SIJCEADKPVLECD-CQSZACIVSA-N 489.384 5.225 0 40 JKAB c1ccc(Cn2c(CSc3nc4ccccc4n3Cc3ccccc3)nc3ccccc32)cc1 8716722 CADIVNGLPXSTQX-UHFFFAOYSA-N 460.606 6.775 0 40 JKAB COc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1 8754947 WHCKRWYJRUYHBU-LJQANCHMSA-N 475.976 5.688 0 40 JKAB CC1(C)C[C@]2(CCO1)Oc1ccc(Br)cc1[C@@H]1CC(c3cccc4ccccc34)=NN12 8837642 CFFYDAMLLGDXEE-OZXSUGGESA-N 477.402 6.431 0 40 JKAB CC(=O)N(c1nc(/C=C/C(=O)N(C)Cc2ccccc2N2CCCCC2)cs1)c1ccccc1F 8862059 LKMOJODDTLGLNQ-CCEZHUSRSA-N 492.620 5.629 0 40 JKAB CCc1ccc(OCCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 8871276 DLFHQMQEMUVFGK-NRFANRHFSA-N 474.004 6.242 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)NCCc4ccsc4)c(C)c3cc2c1-c1ccccc1 8877070 RWSKPEBRTUGCLP-UHFFFAOYSA-N 457.551 5.786 0 40 JKAB biogenic COc1cc2c(cc1OC)[C@H](COc1ccc(C(C)C)cc1)N(C(=O)[C@@H](C)Oc1ccccc1)CC2 8878059 NRCPSWJXAUQOJG-ZBLYBZFDSA-N 489.612 5.800 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(Cl)c(Cl)c1 8901846 RTRWYGADMZDHGC-UHFFFAOYSA-N 488.802 5.862 0 40 JKAB CCN(CC)c1ccc2c(c1)Oc1cc(Cl)c(Nc3ccccc3)cc1[C@]21OC(=O)c2ccccc21 8934588 MWQVWKAVNPGBJR-SSEXGKCCSA-N 496.994 7.498 0 40 JKAB Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 9015931 ODIDMQZZPSHRFJ-YDXRHMNESA-N 496.632 5.645 0 40 JKAB O=C(Cc1cccc2ccccc12)N[C@H](OC[C@@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl 9033804 QEHNLADBQYXELH-XKCSPQBFSA-N 483.867 5.476 0 40 JKAB biogenic COc1ccc(-c2c(-c3ccc(OCc4ccc(Cl)cc4)cc3O)n[nH]c2C)cc1OC 9130681 DJBCYHQYFGZTHH-UHFFFAOYSA-N 450.922 6.007 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c(C(=O)O)c1OC 9215738 IYFAHPNSDSFLCK-FIPFOOKPSA-N 480.520 5.798 0 40 JKAB C[C@H](c1ccccc1)N(C)C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1 9224235 DCHAININKZPSSH-LJQANCHMSA-N 476.577 5.297 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 9242257 XYNGNKQEORMEAM-UHFFFAOYSA-N 458.326 5.574 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2cc(C)ccc2O[C@H]3c2ccc(SC)cc2)cc1OC 9291733 SZHLKRQEEWPADB-SXOMAYOGSA-N 498.608 5.538 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2-c2ccc(C)cc2)cc1 9308900 BOMUOLBUPZSDLX-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@@H]1c1ccc(C)cc1 9345044 WGWACVZMEGCAEC-CLJLJLNGSA-N 466.610 6.485 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(Cc3ccccc3)cc2)c(C(=O)OCC)c1C 9363701 UHCLFOZNIZDSJQ-UHFFFAOYSA-N 451.544 5.253 0 40 JKAB Cc1cccc(-n2c(CNC(=O)c3c(F)cccc3Cl)nnc2SCC(=O)c2ccccc2)c1 9369021 INLVEPMQUZHMSJ-UHFFFAOYSA-N 494.979 5.273 0 40 JKAB CCCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1CCc1ccccc1 9390911 ZXMSVBVMLTZRIR-UHFFFAOYSA-N 452.668 5.246 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2cccc(OCc3ccccc3)c2)N1C[C@@H]1CCCO1 9408950 VFIYEWMKCORNQF-DWACAAAGSA-N 481.552 5.086 0 40 JKAB CC(C)N(C(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)C(C)C 9466049 HDHYCRGSRXFXLM-UHFFFAOYSA-N 487.467 5.493 0 40 JKAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(Br)cccc3s2)cc1 9599653 JADSMIIZOBHFAL-UHFFFAOYSA-N 496.452 5.122 0 40 JKAB CCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3Cl)c2=O)CCCCC4)cc1 9615544 BZQAJOAMMYYDGD-UHFFFAOYSA-N 481.017 5.583 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C 9615936 IJLQOPKSEAMJNW-UHFFFAOYSA-N 487.629 5.675 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)n1-c1ccccc1 9779201 UFZHCYVCHRBBMW-KRWDZBQOSA-N 487.585 5.080 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O)N1CCCCC1 9850428 JRSKIVQLUGDFOE-LDADJPATSA-N 464.465 5.014 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3C)C4=O)sc2C)cc1 9883326 COXIMJMPGXREEI-UHFFFAOYSA-N 483.549 5.488 0 40 JKAB CCOc1ccc(NC(=O)[C@H](C)Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc1 9908116 NHKHVCJIUCADQB-FQEVSTJZSA-N 497.603 5.813 0 40 JKAB COc1ccc(CN(CC[C@@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1OC 9913354 LEOCRMFSMDUZLO-DQEYMECFSA-N 491.628 6.318 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)c2cc(Cl)sc2Cl)sc2c1CCN(C(=O)OCC)C2 11024119 QQJMGLFXFJZACF-UHFFFAOYSA-N 477.391 5.060 0 40 JKAB COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)NCCc1c[nH]c2ccccc12 12296957 VQLKCMVAOHDGGM-UHFFFAOYSA-N 466.537 5.241 0 40 JKAB biogenic O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)Cc1c[nH]c2ccccc12)C1CCCCC1 12475780 BMSCOEBKRRJHLG-HHHXNRCGSA-N 477.674 6.123 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(F)c(F)c(F)c(F)c3F)nc3ccccc32)cc1 12529007 CGLRIEDSXWOLBH-UHFFFAOYSA-N 479.430 5.460 0 40 JKAB CCCOc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1OCC 12546639 UGTIYQPSDVSNTK-UHFFFAOYSA-N 496.629 5.852 0 40 JKAB CCOc1ccc2nc(N/C=C3/C(=O)N(c4ccccc4F)C(=O)c4ccccc43)sc2c1 12560543 VHTVVCKMUMQZRU-NBVRZTHBSA-N 459.502 5.474 0 40 JKAB Cc1cccc(-n2c(SCC(=O)NCc3ccc(F)cc3)nnc2-c2ccccc2Cl)c1 12591346 KNSCAGBKIIJTAW-UHFFFAOYSA-N 466.969 5.444 0 40 JKAB CC(C)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCCC3)nn2C)cc1 12602766 HCGVRYLSCUFLJK-CAOCKLPOSA-N 464.654 6.018 0 40 JKAB biogenic,in-vitro FC(F)(F)c1cnc(SCC[C@](F)(Br)C(F)(F)Br)c(Cl)c1 12956042 IITVYPSJIOSIIX-MRVPVSSYSA-N 481.481 6.284 0 40 JKAB C[C@@H]1CCCCN1C(=O)CSc1nc(CCc2ccccc2)nc2sc3c(c12)CCCC3 13027858 GEQMLHGHZOEKNA-GOSISDBHSA-N 465.688 5.848 0 40 JKAB CN(Cc1ccc(C(C)(C)C)cc1)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H]2CCCO2)c1=S 13069206 FPSWPEUKNSTGCT-HSZRJFAPSA-N 485.097 6.300 0 40 JKAB C[C@@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13076166 MRCHAKFUADHNHI-SECBINFHSA-N 450.923 5.737 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@H](C)Oc2ccc(F)cc2)o1)c1ccc(Br)cc1 13114967 YUAWJJRRZKJCDK-STQMWFEESA-N 480.359 5.081 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(F)c2)c1 13497969 IFWNAUHZEVFWLN-RUZDIDTESA-N 466.578 5.272 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(Cc1ccccc1)C(=O)Cc1cccs1 13498161 XDSJLSMJMVDHDW-RUZDIDTESA-N 450.579 5.259 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499578 VYNXUDSSEYHIPO-MHZLTWQESA-N 490.696 6.313 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)[C@H](c2nnnn2C2CCCCC2)C(C)C)cc1 13500342 NVMVEGQIAIWUMF-NDEPHWFRSA-N 498.675 6.036 0 40 JKAB CCOc1ccc2nc(Cl)c(CN(C(=O)c3ccccc3OCC)C3CCC(C)CC3)cc2c1 13562037 LXOXNQCIGLXPKN-UHFFFAOYSA-N 481.036 6.907 0 40 JKAB Cc1ccccc1-n1c(/C=C/c2ccc(F)cc2)nc2ccc(I)cc2c1=O 13563208 NFBMXVCGXKOAHL-MDWZMJQESA-N 482.296 5.608 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1C 13648800 LTFSHDQBMHTBLF-SANMLTNESA-N 474.582 5.198 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)c1 13803712 ZREQCITYMNJUBG-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB CCc1ccc(-c2nc3cc(NC(=O)COc4ccc(C5CCCCC5)cc4)ccc3o2)cc1 14272526 NRKJRDMUPSJJOA-UHFFFAOYSA-N 454.570 7.122 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3n2)cc1 14272668 JMUJOWAPWBXTAJ-UHFFFAOYSA-N 470.573 5.884 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 14273017 VNRABJCJISBMGP-UHFFFAOYSA-N 471.384 6.804 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Cl)cccc34)cc2Cl)CC1 14273457 KFPBZMYXCSHNHF-UHFFFAOYSA-N 470.400 5.848 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(-c2ccc(Cl)cc2Cl)o1 14274126 VCOIIWBZWJNZBJ-UHFFFAOYSA-N 493.721 7.052 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c(F)c1F 14274894 WJGZXCJYZLQYSY-UHFFFAOYSA-N 484.858 5.824 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16000314 MCXRWGDUDUJXOW-CBPXPLCBSA-N 494.494 5.165 0 40 JKAB O=C(CSC(c1ccccc1)c1ccccc1)Nc1cc2c(cc1Br)OCCO2 16008676 CHWHXBACOXFICZ-UHFFFAOYSA-N 470.388 5.682 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3)nc2c1 16346656 WNQPSMVHNWCMDW-ACCUITESSA-N 482.967 7.985 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CN[C@@H](C)c4ccc(Cl)cc4Cl)[nH]c(=O)c23)cc1 16634317 BYYIFCRPFBJZJS-ZDUSSCGKSA-N 458.414 6.426 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1-c1ccccc1 16789328 ORLVIHKYXDTFIM-UHFFFAOYSA-N 474.586 5.284 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc4cn[nH]c4c3)n2Cc2ccco2)cc1 16807910 JZXJLEGNXYWHPB-UHFFFAOYSA-N 486.601 5.491 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c(-c3ccccc3)csc2c1=O 16845240 NPFVBKBRKIZHLD-UHFFFAOYSA-N 486.018 5.538 0 40 JKAB CC(C)(C)OC(=O)Nc1cccc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)c1 18026194 BYYBZWANYFMYMF-UHFFFAOYSA-N 474.311 5.203 0 40 JKAB Cc1nn(-c2ccccc2)c(O)c1C(c1ccccc1Cl)c1c(C)nn(-c2ccccc2)c1O 18250237 FEXIHZPNFWLXDE-UHFFFAOYSA-N 470.960 5.920 0 40 JKAB CCn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nnc1-c1cccc(NC(C)=O)c1 19929467 ZYONIRXPGRRFKC-UHFFFAOYSA-N 471.586 5.380 0 40 JKAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(OCCSc2ccccc2)cc1 20041383 AZQIUWVPUAAKSZ-UHFFFAOYSA-N 496.632 6.083 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3Oc3ccccc3)cc2Cl)cc1 20111559 QANKDLWMGHZZLI-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 20452243 KOCYVUSXFZOHJI-SFHVURJKSA-N 470.616 5.232 0 40 JKAB CCc1ccc(OCC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c(Br)c1 20488882 PEABLJPDVVTHAV-UHFFFAOYSA-N 494.429 6.558 0 40 JKAB O=C(Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12)c1cc(-c2ccccc2)on1 21149522 OQPLWXHFTUEMBO-UHFFFAOYSA-N 487.309 6.334 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1 21548935 KWTDNYWMQJKEKM-DIYXEPMQSA-N 469.629 5.940 0 40 JKAB Cc1ccccc1-n1cc(-c2ccccc2)c2c(N3CCN(C(=O)c4ccccc4F)CC3)ncnc21 21796628 QGNPFMJQJOQUGF-UHFFFAOYSA-N 491.570 5.497 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)cc1 22324913 CSHGRBNNSULTGD-IYBDPMFKSA-N 454.596 5.057 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H](CC)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431254 QMVIFUHSNBRNGH-SANMLTNESA-N 480.630 5.165 0 40 JKAB CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4F)cc3Cl)CC2)cc1 22755682 QZJRKJBYJNQCBJ-UHFFFAOYSA-N 495.982 5.483 0 40 JKAB CCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(CC)cc3)n2)cc1OC 23126830 QPLQCGZEAORFEZ-UHFFFAOYSA-N 499.614 5.260 0 40 JKAB c1ccc(-c2ccc(Oc3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)cc2)cc1 25265960 SQVVMBNNYYDKDJ-UHFFFAOYSA-N 479.605 6.650 0 40 JKAB FC(F)(F)c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN23)cc1 25337443 CUOTVPFQJIYIBU-YKSBVNFPSA-N 452.432 5.719 0 40 JKAB COc1ccccc1C(=O)Nc1c(C)nc(Nc2ccc(C)cc2)nc1Nc1ccc(C)cc1 28049287 CRORSWWZNBEZKJ-UHFFFAOYSA-N 453.546 6.150 0 40 JKAB CCOc1ccccc1NC(=O)c1nc(SCc2ccccc2Cl)ncc1Br 28293329 NUZDTTWNGCQYFH-UHFFFAOYSA-N 478.799 5.836 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccccc4)sc3c2)cc1 33018855 OVGNFBPDENHMNI-UHFFFAOYSA-N 462.600 5.657 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3ccccc3F)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1 33058373 JRGXPQQBDGQRFT-UHFFFAOYSA-N 480.586 5.894 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5ccccc5s4)c3)o2)cc1C 34695615 UPMUGEKYPLEHEM-UHFFFAOYSA-N 458.970 7.746 0 40 JKAB CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S 35039564 HQEXWXRFNZDMKJ-GUBFPNNNSA-N 476.019 5.620 0 40 JKAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc(Cl)cc2)[C@H]2CSCN21 35374547 RJGKIQRTYIVUHE-PSELDJGJSA-N 490.028 5.116 0 40 JKAB COc1ccc(NC(=O)NC[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccncc4)o3)C[C@H]2C(C)C)cc1 35442797 YMUDFSIJMDLYCJ-HFMPRLQTSA-N 475.593 5.359 0 40 JKAB biogenic,in-vitro COc1ccc(-c2csc(-c3nnn(-c4cc(C(F)(F)F)ccc4Cl)c3N)n2)cc1 38486925 ACUGHRUOMKOSOE-UHFFFAOYSA-N 451.861 5.321 0 40 JKAB O=C(NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12)C1CCCCC1 39706922 SYLSWBHFZZZRSJ-UHFFFAOYSA-N 457.437 6.386 0 40 JKAB O=C1CSC(N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@@H]3[C@H]2c2ccc(Cl)cc2)=N1 51329680 NMRUTKPFVSXXCK-BCAKAMLXSA-N 456.398 6.219 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)Nc1ccc(F)cc1Cl 67207757 KYLUOMHDOCESCL-UHFFFAOYSA-N 493.695 5.538 0 40 JKAB O=C(CCc1nc(-c2ccsc2)no1)N[C@@H](c1ccccc1)c1ccc(Br)cc1F 69946272 ATGUURCMWVSMCH-NRFANRHFSA-N 486.366 5.538 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 70698287 QNCSSTYPDRITJP-ZWWVIQJBSA-N 491.760 8.648 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2N(C(=O)OC(C)(C)C)C2CCCC2)cc1 72215660 HYFFWFRYFDFJNI-XMMPIXPASA-N 499.677 5.990 0 40 JKAB Cc1ccc(OCc2nn(CN3CCCCC3)c(=S)n2-c2ccc(C(C)(C)C)cc2)cc1 72329972 BMLRYGUKKAOGLH-UHFFFAOYSA-N 450.652 6.032 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@H]12 100521577 AUYPTYLMTORAHP-ZSRGRNNSSA-N 489.615 6.409 0 40 JKAB O=C(N/C(=C/c1ccccc1)[P@@](=O)(NCc1ccccc1)c1ccccc1)c1ccccc1 100812395 ZTXZCBUVQLSKPX-DHOPRSKXSA-N 452.494 5.808 0 40 JKAB O=C1[C@H](Sc2ccc(Cl)cc2)[C@H](Sc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1 100912055 CGAFHOTUXQPNQZ-OYRHEFFESA-N 474.434 6.184 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 101706185 MDZKJHQSJHYOHJ-DHDGIHNCSA-N 472.710 6.204 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(C)cc1 102985378 BGUIUABQNYMYKF-NLGDKJDOSA-N 478.636 8.125 0 40 JKAB CCc1ccc(NC2=C[C@H](c3cccc(Br)c3)N(c3ccc(CC)cc3)C2=O)cc1 103681338 JQGQKZUTWUSJKS-RUZDIDTESA-N 461.403 6.658 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCc2ccc(Cl)cc2)n1C 108064687 MIDQVGIXDMUIBE-LLVKDONJSA-N 455.798 5.559 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222716066 ADMRVBPDUXVDPF-KRWDZBQOSA-N 465.034 5.353 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1C 223418278 DKJRACSYECLXEF-NRFANRHFSA-N 450.604 5.069 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(F)cc1 223422742 RAKQENBYJBHJRJ-WXVAWEFUSA-N 476.592 5.068 0 40 JKAB O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223504239 GUAUGKRRIGRITO-SSEXGKCCSA-N 496.582 5.334 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 223629637 ZKDLRERDWCGZGM-AREMUKBSSA-N 497.466 5.929 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223735428 QCABWWAPOMPIFS-VWLOTQADSA-N 452.639 5.395 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223806855 IFUVZXIHNQPCIC-GOSISDBHSA-N 493.500 6.011 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1ccc(Oc2ccccc2)nc1 223999548 WGAOMQRKEWEGKX-UHFFFAOYSA-N 452.023 6.716 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)ccc1NC(=O)C(C)C 224111789 RTSINDUQMKJENB-UIOOFZCWSA-N 487.673 6.078 0 40 JKAB COc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1COc1ccc(C(C)(C)C)cc1 224188413 MOVNKUFAWNMFIE-SFHVURJKSA-N 451.994 6.716 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 224226712 UVFIILZKCHLLHC-RUZDIDTESA-N 471.041 5.674 0 40 JKAB COc1cccc(OCc2cc(C(=O)Nc3ccc(I)cc3)ccc2OC)c1 224253015 SVBNHEMRXUGBRA-UHFFFAOYSA-N 489.309 5.140 0 40 JKAB CC[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1)c1ccc(OC)c(OC)c1 224283820 YWEXTYIVNINEKH-YVUGPFRESA-N 464.587 5.112 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 224356326 SMXSEJJDJFVVEX-DEOSSOPVSA-N 473.082 5.830 0 40 JKAB COc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224480381 XTDHCYKELHAJKU-IBGZPJMESA-N 477.070 5.410 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224761574 MVVMFGQXKZZXFL-FQEVSTJZSA-N 473.082 5.997 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1Cl 224778929 JRLOAJPJCPPJQR-UHFFFAOYSA-N 491.440 5.241 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1ccncc1 224861790 ONGIEWLSKJDTKD-LOSJGSFVSA-N 490.032 5.479 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224932591 GWUZFOMXLXXTON-HHHXNRCGSA-N 492.660 5.781 0 40 JKAB COc1cccc(CN(C(=O)CSCc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224952773 BQRLEONAXGHACD-OAQYLSRUSA-N 468.663 5.103 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)n1C 224982585 KSWYGVYKQOIXTK-JWQCQUIFSA-N 480.081 5.795 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1)c1ccc(OC)c(C)c1 225040452 JTRVJICLVOBPOK-HSZRJFAPSA-N 466.603 5.302 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 225040846 WTPRTEZAPCCOQO-SJORKVTESA-N 495.845 5.122 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(CC)cc1Br 225124568 TUXYJANDQFPKCV-JOCHJYFZSA-N 489.454 5.032 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 225145201 ZZIQTPJWQDVSQX-UHFFFAOYSA-N 485.049 5.285 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 225210973 ZJRKTRZIERDLEM-AREMUKBSSA-N 468.613 5.584 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 225344497 RVAIIWSSYUELRE-QZTJIDSGSA-N 465.421 5.321 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 225361400 WFTCHOQVVRZVHW-GDLZYMKVSA-N 486.656 5.710 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 225512444 HLRFGNGZCLMTNN-RDPSFJRHSA-N 459.030 5.530 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 225558134 LXVKGLAZLBLALW-CVDCTZTESA-N 461.071 5.604 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225606943 RUXIYLKHJAOHTB-SKCUWOTOSA-N 491.075 6.584 0 40 JKAB C[C@@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991714 JINSJABUBFNSBB-QGZVFWFLSA-N 476.065 5.836 0 40 JKAB CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]54C)[C@@H]2[C@H]1OC3=O 245377602 NJVHLJAPSJFFSB-KLXAPWBXSA-N 454.695 6.972 0 40 JKAB CCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 254519711 OWNHVLJNXHRURU-FCVYVCDASA-N 457.743 8.143 0 40 JKAB COc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2C(=O)O)[C@@H](C)c2ccccc2)c(OC)c1 257251832 JSLMDFJYLBLYFU-FQEVSTJZSA-N 491.584 5.694 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4[nH]ncc4c2)C3)cn1 257320051 VVCYXXKXBUGQBR-VXKWHMMOSA-N 453.546 5.080 0 40 JKAB COc1cc(C(=O)N(CCc2ccccc2)CC(=O)O)cc2c1O[C@](C)(Cc1ccc(Cl)cc1)C2 257324462 WOUDBIXEGVDNHF-MUUNZHRXSA-N 493.987 5.054 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cccn3-c3ccc(Br)cc3)N21 260752861 AEPHQIHAUTZEIC-CZAAIQMYSA-N 453.409 5.614 0 40 JKAB Cc1cc(C)cc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)c1 260838350 RESIQLXOQPQDCZ-JOCHJYFZSA-N 476.642 5.255 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(C)cc1 260937116 PAVNRBZANNECKC-OAQYLSRUSA-N 476.642 5.119 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C(=O)NC1CCCCC1 408557509 NFIAMJBTGPFRSU-UHFFFAOYSA-N 474.932 5.531 0 40 JKAB CCCc1s/c(=N\C(=O)C(c2ccccc2)c2ccccc2)n(CC)c1-c1ccc(Cl)cc1 408561385 IPNJIJXJLLDLCE-HYOGKJQXSA-N 475.057 7.102 0 40 JKAB CCCc1s/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(CC)c1-c1ccc(F)cc1 408564043 XFUWZVOMYYNYKE-LCUIJRPUSA-N 458.555 5.095 0 40 JKAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408576363 GQHMUZBDLXTVJS-GOSISDBHSA-N 496.394 5.223 0 40 JKAB COc1ccc(-c2cnn3c(-c4ccc(OCc5ccc(Cl)cc5)cc4)cc(C)nc23)cc1OC 408599156 FMQHLLABQZTHGY-UHFFFAOYSA-N 485.971 6.621 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C(=O)c3ccc(C)cc3)C(=O)[C@H]2C1 408655879 SAKRIXPOFBACST-UXPWSPDFSA-N 499.394 5.272 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1cc(Cl)ccc1O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408656388 MBICRDAZQRFFJO-LMHXZZLNSA-N 470.739 5.143 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccccc3C)cc2)c1 408667078 IZKXMIAHZZKYMP-UHFFFAOYSA-N 488.584 6.120 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1cccc(Cl)c1Cl 408676472 OHSDEUFUHYTZOS-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3c(C)cccc3C)nn2-c2ccc(Br)cc2)c1 408697909 MPFVCQLRCPTRAR-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB O=C(COC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1)c1ccccc1 408698870 SKPRDQJWNUIQIG-UHFFFAOYSA-N 486.742 5.934 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccccc3F)nc2-c2ccc(Br)cc2)c(C)c1 408699703 VVTJLMSEKRGTFQ-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc3ccccc23)C1 408701050 QLYMTOCXPLHFAL-OAQYLSRUSA-N 466.603 5.011 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)cc3)cc2)c1 408706160 WMJBYIXWHTZOGG-UHFFFAOYSA-N 463.603 5.347 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)cc1 408706242 YKALMISLYMXTOF-LJQANCHMSA-N 466.603 5.499 0 40 JKAB Cc1cccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2sc3ccccc3c2Cl)c1 408842272 IRFUMLPVJXHUDX-UHFFFAOYSA-N 460.942 5.764 0 40 JKAB Cc1ccc(COc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2)cc1 408882895 ONOLLDNCCDDFGC-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CSCc2cc(C)cc(C)c2)cc1 408924321 GTBQLYBETQOPSB-UHFFFAOYSA-N 484.643 5.293 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F 409023024 FBSOSHIHFMJODM-UHFFFAOYSA-N 471.312 5.106 0 40 JKAB CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(I)c2)C1=O 409071679 HWKCZDLZIVNJDC-LICLKQGHSA-N 499.757 5.580 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2ccncc2)cc1C 409105700 JDRKFHNXUZCQNA-UHFFFAOYSA-N 463.994 5.639 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)c2ccccc21 409122379 XJZGOESUSDPDMJ-UNOMPAQXSA-N 456.344 7.009 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@H]3C)c3c(CC)cccc23)C1=O 409140192 GBVFGMHLTFBVQA-RHTHQAGFSA-N 453.608 5.051 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(C(C)C)cc2)nc1-c1ccc(OCC)cc1 409203042 VWYHHHZDYHTARO-UHFFFAOYSA-N 464.631 6.886 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C1=O 409233013 UEDTXVHHIVWRNW-FYJGNVAPSA-N 472.393 7.172 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C 409342973 HSAHRCVZQPVNHX-UHFFFAOYSA-N 471.380 5.338 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2c(C)cccc2C)c1 409376346 XHTMPMLUBNSDDO-XMMPIXPASA-N 477.586 5.089 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2C)c1 409409474 PJIHEJSKKYMYSA-UHFFFAOYSA-N 477.413 5.649 0 40 JKAB Cc1sc2nc(CS[C@@H](C)C(=O)N3CCCCC[C@H]3c3cccn3C)nc(O)c2c1C 512556692 FPOKXNGPJLSKDY-WMZOPIPTSA-N 458.653 5.118 0 40 JKAB COc1cc(-c2nc(O)c3ccccc3n2)cc(Br)c1OCc1ccc(C)cc1 575411020 YPMOBWBGHCMDQQ-UHFFFAOYSA-N 451.320 5.661 0 40 JKAB COc1cccc(C(=O)n2nc(Nc3ccc(Cl)cc3)cc2Nc2ccc(Cl)cc2)c1 575443250 RFYQKGQDQCFUDA-UHFFFAOYSA-N 453.329 6.374 0 40 JKAB CC(C)CN1Cc2ccccc2CC2(CCN(C(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)CC2)C1=O 585105807 PBCOWHITXIJGLE-DQEYMECFSA-N 465.037 5.293 0 40 JKAB CC(C)Oc1cc(Cl)ccc1-c1ccc(C(=O)O)c(CCc2cc(Cl)cc(Cl)c2)n1 585264947 CBDAAUVGGYTSSQ-UHFFFAOYSA-N 464.776 6.979 0 40 JKAB Cc1ccc(CN(CCC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)cc2)O3)cc1 585268240 YDRKFGQIGQWAOX-NDEPHWFRSA-N 477.988 5.702 0 40 JKAB O=C(Cc1c(F)cccc1Cl)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643570018 YHVXFIMKPKVYNQ-UHFFFAOYSA-N 471.016 6.148 0 40 JKAB CN1CCCCCCN(C(=O)CCc2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581871 FQTVELQREWNAFG-VPUSJEBWSA-N 497.079 6.137 0 40 JKAB CSC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1570003520 MFIQGXJTYADYPK-UHFFFAOYSA-N 470.763 8.740 0 40 JKAB CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 877782 BNCXZGFOYDHURO-UHFFFAOYSA-N 487.910 5.452 0 40 JKAB COc1cc2cc(CN(C(=S)Nc3ccccc3)C3CCCCC3)c(=O)[nH]c2cc1OC 895348 HIAJDEUQSUQSHU-UHFFFAOYSA-N 451.592 5.077 0 40 JKAB COC(=O)c1c(N[C@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)sc2c1CCCC2 911086 LLSINABKANAAGH-INIZCTEOSA-N 467.827 5.013 0 40 JKAB CCc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1 997277 WSQZETMFHYCMBX-UHFFFAOYSA-N 453.336 5.281 0 40 JKAB COc1ccc(CSc2ncnc3c2sc2nc(-c4ccco4)c4c(c23)CC(C)(C)OC4)cc1 1253549 HVXFNSQFWNYHJQ-UHFFFAOYSA-N 489.622 6.652 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@](O)(CC(=O)c2ccncc2)c2cc(Br)ccc21 1320463 JFIYABBUEYYRFW-SANMLTNESA-N 493.401 5.283 0 40 JKAB COc1cc2cc(CN(C(=O)Nc3ccc(Cl)cc3)C3CCCC3)c(=O)[nH]c2cc1OC 1335668 LGTOOGIJGYJINS-UHFFFAOYSA-N 455.942 5.175 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1ccco1)c1ccc2c(c1)OCO2 1382738 CMNCARPSVPCIBG-HSZRJFAPSA-N 466.921 5.109 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1ccc(OC(C)C)cc1)N(C(C)=O)c1ccccc1-2 2104210 XYQUOYQVVYBISH-RUZDIDTESA-N 478.618 6.052 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)n(CCc2ccccc2)c2nc3ccccc3nc12 2277181 SCZWPWDEBRFKMG-ISLYRVAYSA-N 490.563 5.656 0 40 JKAB Cc1ccc(C)c(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)C)c3)c3ccccc23)c1 2299274 CXIUVYRMTPJIKG-UHFFFAOYSA-N 474.630 6.042 0 40 JKAB Cc1ccc([C@H](NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 2320318 HPZLXLZOLFFMMK-WUFINQPMSA-N 474.560 5.108 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(-c2ccc(Br)cc2)o1 2345014 VYROECUABGMHDE-UHFFFAOYSA-N 484.419 5.826 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1 2365559 BEVXMTSNHGZQIL-UHFFFAOYSA-N 483.424 6.534 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)Nc4nccs4)ncnc3c2c2c1COC(C)(C)C2 2377964 DMIPHQLWKKXXTA-UHFFFAOYSA-N 499.687 5.477 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2c(C)ccc(C)c2C)cc1 2393601 ADYHXXVFXAYYHZ-UHFFFAOYSA-N 458.558 5.093 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)s1 2424296 NFZDRWZJXRNZRL-SFHVURJKSA-N 472.353 5.572 0 40 JKAB CCN(CC)C(=NC(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl)C(Cl)Cl 2577747 UEMAQLWUHCQEDA-UHFFFAOYSA-N 463.192 6.862 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](Sc1nnc(-c2cccs2)o1)c1ccccc1 2625467 WECGMAHGHSCQFF-QGZVFWFLSA-N 495.935 6.942 0 40 JKAB aggregator O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 2663281 KMVIDGQGTVYREV-UHFFFAOYSA-N 468.884 5.090 0 40 JKAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ncc(C)s2)c1 2663446 HLLHSVZNQXHBIV-UHFFFAOYSA-N 493.610 5.108 0 40 JKAB O=c1c2ccccc2n2c(=S)sc(-c3cccc(Cl)c3)c2n1Cc1ccc(Cl)cc1 2693542 LHUKFPKPRBCHPZ-UHFFFAOYSA-N 469.418 7.067 0 40 JKAB CCOC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccccc2)cc1 2980337 YJZWJUZXEFUYOX-XMMPIXPASA-N 490.556 5.091 0 40 JKAB O=C(Oc1ccc(Cl)cc1Cl)c1ccc(C(=O)Oc2ccc(Cl)cc2Cl)cc1 3014409 XLLTWJPZNWZUCC-UHFFFAOYSA-N 456.108 6.739 0 40 JKAB biogenic O=C(Nc1cccc(NC(=O)Nc2cccc(Cl)c2Cl)c1)Nc1cccc(Cl)c1Cl 3114746 NTULNFVUEIMSCV-UHFFFAOYSA-N 484.170 7.588 0 40 JKAB O=C(OCC(=O)N(CCc1ccccc1)CCc1ccccc1)c1cc2c(s1)CCCCC2 3420744 FDHAZHPGIAAQPE-UHFFFAOYSA-N 461.627 5.488 0 40 JKAB CC/C(=C/C=C/[C@H]1C=C[C@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@H]1O[C@@H]([C@H](C)C(=O)O)CC[C@@H]1C 4016153 HSZFOQSMGNAIJM-RSCVXHKTSA-N 465.634 6.213 0 40 JKAB Cc1c([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)c2ccccc2n1Cc1ccccc1 4107621 JVYJZXWATWWTMW-HRFSGMKKSA-N 483.681 7.065 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCC(Cc2ccccc2)CC1 6149051 ZUTSMGOGJNQYIF-HHHXNRCGSA-N 498.675 5.321 0 40 JKAB CCCC(CCC)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(CCC)CCC)c(O)c2)cc1O 8417664 HKGCMZNDNNRDGO-UHFFFAOYSA-N 482.665 6.998 0 40 JKAB CC(=O)Oc1c(Br)cc2c(C)c(-c3ccccc3)c(=O)oc2c1Br 8448207 FNQJJBKZZMNUBM-UHFFFAOYSA-N 452.098 5.219 0 40 JKAB O=C(Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cccs1 8686480 KTXBCLQBGBIRKR-UHFFFAOYSA-N 495.548 5.420 0 40 JKAB O=c1c(Cl)cc(C(F)(F)F)cn1CCCc1nc(-c2cccc(C(F)(F)F)c2)no1 8726940 DLUKFKUSZROJNX-UHFFFAOYSA-N 451.754 5.222 0 40 JKAB Fc1ccc(-c2nc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@H]3CCCO3)cs2)cc1 8748848 PKPIFPQZCVMPOC-HXUWFJFHSA-N 487.025 6.332 0 40 JKAB Cc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)cc1 8752741 PSSGHIBUBYVSBY-HSZRJFAPSA-N 453.586 5.951 0 40 JKAB O=C(Nc1ccccc1Cl)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8758976 ZCPISCCKIRWMNP-SFHVURJKSA-N 492.406 6.357 0 40 JKAB CC(C)N(Cc1ccccc1Cl)C(=O)Nc1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O 8925762 VSNWXPPHMZHTLI-UHFFFAOYSA-N 489.906 5.314 0 40 JKAB COc1ccc(NC(=O)Nc2cnn(-c3c(Cl)cc(Cl)cc3Cl)c2-c2ccccc2)cc1 8925865 BGKORULTAIGJKD-UHFFFAOYSA-N 487.774 7.152 0 40 JKAB CCOC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1CSc1ccc(C)cc1 9015964 QDCKRKAGUXGING-UHFFFAOYSA-N 450.589 5.916 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)cc1 9062448 JMAUFJFMPUERDS-GIDUJCDVSA-N 471.498 5.018 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)C1CCN(Cc2ccc(F)cc2)CC1 9063585 LMDMVZCYVCCFBC-UHFFFAOYSA-N 455.426 5.394 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C(C)C)cc3)c3nc(C)ccc3c2=O)cc1 9268133 OMTMNNLWRSFXAY-UHFFFAOYSA-N 467.569 5.260 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)c1 9282754 NHEUJTNGLCRJSQ-RUZDIDTESA-N 452.554 6.161 0 40 JKAB CCN(CC)C(=O)[C@@H](Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1 9415994 ZNHSQNUGTSBNSZ-RDPSFJRHSA-N 495.668 5.655 0 40 JKAB COCCCn1c(-c2ccc(C)cc2)c(NC(=O)c2cccs2)s/c1=N/c1ccccc1 9427343 KQLZQVZFCLHKEV-OCEACIFDSA-N 463.628 6.108 0 40 JKAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(Cl)cc3Cl)=NN12 9461611 XPNJTYFFDOGIAX-HXUWFJFHSA-N 495.248 6.111 0 40 JKAB Cc1ccc2nc3c(cc(C(=O)Nc4cccc(C(F)(F)F)c4)n3Cc3ccccc3)c(=O)n2c1 9488114 SAXPUTSWVQXJIK-UHFFFAOYSA-N 476.458 5.277 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1ccccc1C(F)(F)F 9569403 VDPCZLNSWBJYEZ-UHFFFAOYSA-N 460.477 5.099 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)c1ccc(Br)cc1 9637343 LVWTZKYWABYDNN-UHFFFAOYSA-N 494.414 5.643 0 40 JKAB COc1ccc(CCn2c(SCc3cc(C)on3)nc3sc4c(c3c2=O)CCCC4)cc1OC 9700539 ZKQVLTQSAHSXRO-UHFFFAOYSA-N 497.642 5.185 0 40 JKAB COc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)cc1 9716033 MBZNXMLBMQOKJH-UHFFFAOYSA-N 469.950 5.135 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@H](C)O)cc4)c(Cl)c3N2)cc1 9781033 HDWPAJWJBOYYBC-JBBXEZCESA-N 494.901 5.511 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9816763 RCAXVJRMQABRIF-GOSISDBHSA-N 471.966 5.007 0 40 JKAB CC(C)c1ccc(CNc2nc(NCc3ccc(C(C)C)cc3)n(C(=O)c3ccco3)n2)cc1 9847141 MZPUBRXOJRNRIW-UHFFFAOYSA-N 457.578 6.031 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1CSCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 9882921 VPXKSJVLPGCFBU-UHFFFAOYSA-N 451.636 5.271 0 40 JKAB Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)c1C 9909478 UILAIVJVJHFPPX-UHFFFAOYSA-N 477.615 5.656 0 40 JKAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 10119951 HDAIEHRQHDZCML-UHFFFAOYSA-N 486.340 5.681 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C/c1cccc(OCCOc2ccc(C3CCCCC3)cc2)c1 12349739 RPZTWYSMJZWMLL-SGWCAAJKSA-N 467.565 6.537 0 40 JKAB CCOC(=O)c1c(NC(=O)C(=O)c2c(-c3ccccc3)n(C)c3ccccc23)sc2c1CCCC2 12413832 OCPLHSQXNZPBAF-UHFFFAOYSA-N 486.593 5.784 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1ccsc1)c1ccc2c(c1)OCO2 12483003 SZQGCKOZOFZJOR-AREMUKBSSA-N 494.588 5.382 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(C)n(Cc4ccc(-c5ccccc5)cc4)c(=O)c3c2)cc1 12834083 CPYIHPITJNWIBK-UHFFFAOYSA-N 475.548 5.681 0 40 JKAB COc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)N3CCCc4ccccc43)c2N1 12847616 MHDKRQQHLCMGSP-NQIIRXRSSA-N 456.468 5.145 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)COc4ccc(C5CCCCC5)cc4)c3)nn12 12855841 RCBUTDWIVUISFT-UHFFFAOYSA-N 475.618 5.789 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Oc3ccc(C(=O)CC)cc3)c2)cc1 13109341 HZWUKUIRWRTYTO-UHFFFAOYSA-N 481.570 5.031 0 40 JKAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3ccccc3Oc3ccccc3)C2=O)cc1 13110268 AQVJUPMKKRBHFV-UHFFFAOYSA-N 494.547 5.492 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(COc3ccc(Cl)cc3)n2N)c2ccccc2)c1 13113154 CEYSXVUZJGRCON-HSZRJFAPSA-N 494.020 5.313 0 40 JKAB O=C(O[C@@H](CNS(=O)(=O)c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1 13147981 FQVRCTYWCIWYJK-SANMLTNESA-N 457.551 5.230 0 40 JKAB Cc1ccc(-n2c(SCc3cc(-c4ccccc4)on3)nnc2-c2ccc(Cl)cc2)cc1 13149358 IDLCULNKDMUCOT-UHFFFAOYSA-N 458.974 6.843 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(F)cc2)n(-c2nc3ccccc3n2Cc2ccc(F)cc2)n1 13527805 BVTHKCHWWVEKIF-XNTDXEJSSA-N 469.495 5.509 0 40 JKAB Fc1ccc(Cn2nnnc2[C@@H](c2ccc(C(F)(F)F)cc2)N2CCc3ccccc32)cc1 13561738 FGBZIFABFRAPKL-JOCHJYFZSA-N 453.443 5.031 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)ccc3s2)cc1 13584388 AROUGFUHPMQPMF-UHFFFAOYSA-N 499.057 6.336 0 40 JKAB COc1cccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)c1 13647709 UUSJNFHDJIJMCU-FQEVSTJZSA-N 480.630 5.065 0 40 JKAB Cc1cccc(CCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 13673212 FWXZFIVHXMQLOX-UHFFFAOYSA-N 491.440 5.246 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1[C@H](C)Oc1ccccc1 13850113 ZQKDDAKIRURFJN-ZDUSSCGKSA-N 484.931 5.841 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 14277352 JCFPHEABCZIGON-OAHLLOKOSA-N 488.440 6.759 0 40 JKAB O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 14900851 HOEWPJIGHQBDCB-INIZCTEOSA-N 459.493 5.282 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H]([C@@H](C)CC)C(=O)N12)C(=O)Nc1ccc(C)c(Cl)c1 15783595 ITIRPIZGHMECJG-WVFSVQOHSA-N 483.037 5.804 0 40 JKAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CC(c1ccccc1)c1ccccc1 16011386 AXBBDCXKGKJCBE-UHFFFAOYSA-N 459.977 6.349 0 40 JKAB Clc1cccc(N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccc(Br)cc2)c1 16398903 CEUXLCWSVPTFKV-NRFANRHFSA-N 490.626 7.221 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nccn2nc(-c3cccc4ccccc34)cc12 16840671 PMWYGWHYHKCKDP-UHFFFAOYSA-N 458.974 6.242 0 40 JKAB Fc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Sc3nc4ccccc4s3)n2)cc1 17161748 LDYUKDRGMXVLNF-UHFFFAOYSA-N 464.526 6.398 0 40 JKAB CCOC(=O)c1oc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1NC(=O)Nc1ccc(C)cc1 17173011 OYJGVGUCMXRTRV-UHFFFAOYSA-N 491.547 7.291 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 17178005 MAPSQKTXAGZGLK-UHFFFAOYSA-N 491.638 5.780 0 40 JKAB C[C@@H]1CCCN(c2ccc3cccc(OCC(=O)Nc4ccc(OC(F)(F)F)cc4)c3n2)C1 17245616 HLLBAEUCDWXANR-MRXNPFEDSA-N 459.468 5.387 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c(Cl)c2)cc1C 17252735 ZNRMDPCNKGERDF-UHFFFAOYSA-N 473.385 6.098 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(CSc3nnc(COc4ccc(Cl)cc4)o3)o2)cc1 19929109 MDWQKPNKAKMTBX-UHFFFAOYSA-N 456.955 5.942 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc(OC)cc1 19931460 VDEAODAYYAYNQC-SHQCIBLASA-N 495.044 6.004 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(CN2CCCc3ccccc32)cc1 20041875 CEMBOEAIEOQLJS-UHFFFAOYSA-N 476.664 7.360 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 20046968 HBONLEHZPTWLGM-SANMLTNESA-N 474.582 5.745 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4oc(-c5ccc(C(C)C)cc5)nc4c3)o2)cc1Cl 20411283 BGDAKFVGADWNBA-UHFFFAOYSA-N 470.956 8.092 0 40 JKAB Cc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c2ccccc2)cc1 20454029 GNTILFVHGNPZJF-AREMUKBSSA-N 497.060 5.096 0 40 JKAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)cc2)C1 20459497 DOGKHGIWAOBWFA-LJQANCHMSA-N 498.048 5.625 0 40 JKAB Cc1ccc(SCC(=O)N(CCCN2CCOCC2)c2nc3cc(C)cc(C)c3s2)cc1 20589494 VSPKSSYUWMPDSK-UHFFFAOYSA-N 469.676 5.069 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(C(C)C)cc2)n2c(nc3ccccc32)N1 20797395 KQVSMCYCYBTZSA-RUZDIDTESA-N 456.977 6.741 0 40 JKAB FC(F)(F)c1cccc(-c2nnn3c2nc(NCc2cccs2)c2cc(Cl)ccc23)c1 20859612 CXLDFAFEDYORRJ-UHFFFAOYSA-N 459.884 6.290 0 40 JKAB O=C(c1cc(-c2ccccc2)nc2ccccc12)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 21487121 HMGSNVGQWOJKBK-YVPCWLHJSA-N 499.570 7.525 0 40 JKAB C[C@H](NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2 22073948 RYOAHTNASNMCJM-BTVKBFDZSA-N 478.891 7.920 0 40 JKAB Cc1ccc(CNCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 22076709 KXXZQJTVGROGCK-UHFFFAOYSA-N 465.218 6.933 0 40 JKAB Cc1cccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)c1 22371433 MBGVNYVSTNQBSL-DEOSSOPVSA-N 469.006 5.038 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC)cc1 22371963 XWFDKNFPKOTFJD-XMMPIXPASA-N 487.021 5.120 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(C)c(Cl)c4)cc3n2)cc1 22535132 AEHBJQOPLTXCRS-UHFFFAOYSA-N 453.373 6.631 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@H](C)c1cc(C)c(C)cc1C)c1ccccc1 22536190 IAYPBCWZCXAWGK-JOCHJYFZSA-N 480.630 5.002 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1C(=O)N1CCC(C)CC1 26119211 BRAYPEIDKFAQTA-UHFFFAOYSA-N 480.655 5.748 0 40 JKAB O=c1c(Nc2ccc(OC(F)F)cc2)nnc(SCc2ccc(Cl)cc2)n1-n1cccc1 28534882 PQRBDSUZRMGLJU-UHFFFAOYSA-N 475.908 5.042 0 40 JKAB CC(C)C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccccc1 30870269 ZKTCEDHKEBTXHS-OFNKIYASSA-N 497.488 5.439 0 40 JKAB CCCCc1ccc2nc(NC(=O)c3cc(Br)cc(Br)c3OC)sc2c1 32118768 ULQKKVXHCIFVSS-UHFFFAOYSA-N 498.240 6.425 0 40 JKAB C[C@H](CNC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1nc2ccccc2n1C(F)F 32855858 DHKVPEMUIQRGOT-SNVBAGLBSA-N 462.711 5.690 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccc(C)cc4)cc3s2)cc1 33018314 FZQLLZDJOJEOBD-UHFFFAOYSA-N 462.600 6.288 0 40 JKAB O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(Cl)cc1Cl 33616438 QUABMDNEUAWIQC-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)cc1Br 38615692 OJDCAIMRYOOTFS-UHFFFAOYSA-N 464.315 5.996 0 40 JKAB O=C(Nc1ccc(I)cc1)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 38834829 LNRXORDJTXLRJD-ZDUSSCGKSA-N 489.184 5.449 0 40 JKAB CCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)c3ccccc3n2)cc1 39370712 UGOOBPCJFKOWAW-UHFFFAOYSA-N 456.502 5.470 0 40 JKAB CCCCCCOc1ccc([C@@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)Nc3ncnn32)cc1 39427756 HXRHRNDGKOAZIW-RUZDIDTESA-N 491.592 5.182 0 40 JKAB COc1ccc(NC(=O)CS[C@@H]2OC(c3ccc(C)cc3)=N[C@@H]2c2nc3ccccc3s2)cc1 41154892 ZQPWYEKOGJBXNA-BVAGGSTKSA-N 489.622 5.829 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c(C)c1 44841265 YYRFJVNLOCCFRV-QZTJIDSGSA-N 483.461 5.029 0 40 JKAB CC(C)c1ccc(Cn2c(=O)c3sccc3n3c(SCc4ccccc4Cl)nnc23)cc1 45924541 KXIPXBVMPLWOEF-UHFFFAOYSA-N 481.046 6.223 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)Nc1cccc(Cl)c1 57417028 JZIAVMDVQJLCKD-UHFFFAOYSA-N 459.955 5.030 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1C)c1ccccc1 57488762 FROSHABNRIPFRA-UHFFFAOYSA-N 453.564 5.040 0 40 JKAB Clc1cccc(-c2nnn3c2nc(N2CCC(Cc4ccccc4)CC2)c2ccccc23)c1 67262680 NUGQWQYVGRVTDA-UHFFFAOYSA-N 453.977 6.057 0 40 JKAB O=C(O)CCC(=O)N1N=C(c2ccsc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 71924255 YWGYJODIWNXVBM-HSZRJFAPSA-N 470.554 5.143 0 40 JKAB C[C@H](CC/C=C(\CO)C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 72940742 VEPCBVRKVVOSDM-KCHVJCDVSA-N 470.694 6.414 0 40 JKAB biogenic CC[C@@H](C)c1ccc([C@@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C(C)C)cc1 89942360 FDNDXCBTGPAKGY-MWTRTKDXSA-N 451.032 5.182 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccc(Cl)cc2)C[C@H]1c1ccc(Cl)cc1 95946216 VJGTTYPOXCVLKI-VWLOTQADSA-N 474.391 7.215 0 40 JKAB Cc1c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)noc1-c1ccc(F)cc1 95989748 WQXAISWOOCBYEM-UHFFFAOYSA-N 477.530 5.975 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(O)=C2[C@@H]1c1ccc(C)cc1 100425956 ITCRTGRDPHHZKY-DJUQAAIZSA-N 450.582 7.264 0 40 JKAB Cc1cc(Br)cc(Cl)c1OC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102314366 HJODKJFUVQUOLO-NYYJTOMGSA-N 476.636 6.440 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104303456 DGNLCZITFRQYEH-MQXWNXJFSA-N 480.389 5.291 0 40 JKAB Brc1ccc([C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 104339790 BSXCFJBRZOKMED-WJOKGBTCSA-N 489.456 8.616 0 40 JKAB COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)c3c(sc4ncn(CCc5ccco5)c(=O)c34)C[C@H]12 108238970 RBHRLCFHKQSZOZ-CPVANYHMSA-N 486.637 5.872 0 40 JKAB CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 137914822 FPAWZWCFCCVLGZ-FDFHNCONSA-N 450.947 5.113 0 40 JKAB CC1=C(c2cccc(O)c2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21 205987544 KJAAPZIFCQQQKX-MUUNZHRXSA-N 461.533 5.442 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 222502661 UAOTXNAIZZFRBP-JPYJTQIMSA-N 477.070 5.304 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 222602303 FZNLUFRLCNAVJV-JOCHJYFZSA-N 459.030 5.348 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 222657710 GLGIRTXUISLHFB-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 222688193 LWXVBNRAOIRZSQ-JOCHJYFZSA-N 465.421 5.321 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222782983 DVWOUXRUEAZVBS-MUUNZHRXSA-N 474.620 5.397 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)N[C@@H](C)CC)cc1OCC 223071321 GRCWBLKHKCPEBR-PMACEKPBSA-N 489.056 5.402 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223071615 OYCMTNZHABOASJ-SFTDATJTSA-N 462.402 5.657 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 223181336 JVOPSGWBQMMEOL-SANMLTNESA-N 495.088 5.907 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)ccc2Cl)c1 223183053 ICWCCTROVFHMGX-KRWDZBQOSA-N 469.006 5.429 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 223301377 XBTPYGOEMNRXFF-UFHPHHKVSA-N 456.630 5.401 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 223312438 QZFSEXTXZDDCRW-QFQXNSOFSA-N 463.021 5.437 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(CC)cc1 223400081 PEXLGTVFHIZNFS-MHZLTWQESA-N 477.048 5.611 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223436901 GRUWEMOHHQJIJM-LOSJGSFVSA-N 476.001 6.176 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223438277 VWFHNSHKHFINOQ-DQEYMECFSA-N 485.565 5.221 0 40 JKAB COc1ccccc1CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223492521 BHVCEVDBKOFCKW-SSEXGKCCSA-N 496.582 5.463 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1C 223596563 ODAPJSRGLPZGDY-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 223671272 QAHFAXMJLNIKLF-SANMLTNESA-N 497.466 5.929 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223679565 JOMKDECCSSPYJB-INIZCTEOSA-N 453.435 5.088 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1 223695260 NCAXCGDDAHHVFX-FDJRJZQMSA-N 462.615 5.740 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 223845885 RHVZGZIJXVMPDC-HNNXBMFYSA-N 471.425 5.309 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)ccc1Cl 223870893 GPFJFMOEOMLHRG-RPWUZVMVSA-N 460.990 5.717 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)ccc1Cl 223966541 PQXNFKMIVSWPQV-INIZCTEOSA-N 497.850 5.810 0 40 JKAB Cc1c(Br)cnc(NC(=S)NCC2(c3ccccc3)CCCCC2)c1Br 223991631 JIJASMLKXBFWCG-UHFFFAOYSA-N 497.300 6.104 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc2c(c1)OCO2 224022541 RHCYITJXNOQDRQ-JWQCQUIFSA-N 454.555 5.087 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1NC(=O)C(C)C 224082242 VEDMSCPKVBTPKP-UIOOFZCWSA-N 496.640 5.347 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)c1 224545998 JZXUIWIQNRSCIR-BJKOFHAPSA-N 471.538 5.226 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)cc1OCC 224698653 SOCBAUHPWXWQFH-QHCPKHFHSA-N 494.676 5.591 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1C1CCCCC1 224867187 PZUIWBOESFAGRZ-DQEYMECFSA-N 481.065 6.541 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224904934 LUVJKFFEVAGZAL-GOSISDBHSA-N 493.500 6.260 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)N[C@H](C)CC)cc1OCC 225162756 QTZUIYCTQVXLND-WOJBJXKFSA-N 489.056 5.402 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1 225331544 YRBCYGQOIZULHT-GDLZYMKVSA-N 470.657 5.792 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1cccnc1 225337035 DTOQXNYQWWWDJQ-VSGBNLITSA-N 497.668 5.908 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 225365361 BRLBRWLSPLNWAE-NDEPHWFRSA-N 456.630 5.402 0 40 JKAB O=C(NCC1=N[C@@H](c2ccccc2)c2ccccc2-n2cccc21)c1ccc(OC2CSC2)cc1 225375788 SRABGFARVMJLJQ-NDEPHWFRSA-N 479.605 5.294 0 40 JKAB CCCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225438150 XMKJOAJVHCDBRR-XMMPIXPASA-N 485.466 5.638 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 225557810 BUOBIOQFSJWQJN-WMZHIEFXSA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 225614544 MXWXXJUYRRPFOQ-YWZLYKJASA-N 485.839 5.748 0 40 JKAB CC(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c1 225699641 VKGHBLQJBAJKAB-KAYWLYCHSA-N 483.641 5.619 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(Cl)cc(Oc2ccccc2)n1 225923363 DFTSXKJURFPUBH-UHFFFAOYSA-N 471.369 6.322 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 225984290 NMPGWFDAKOQLPO-UHFFFAOYSA-N 463.386 5.308 0 40 JKAB O=C(O)c1cc(Cl)cc2c1N[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]21 247420741 RDFIXTNXKOUBJW-YOLYEPCISA-N 489.843 7.372 0 40 JKAB CC(C)CCC[C@@]1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(C(=O)OC(C)(C)C)CCO3 257291895 QJCJMMCUHSYSHM-YEGMCMDBSA-N 475.626 5.453 0 40 JKAB CCn1c(SCc2nc(O)c3c4c(sc3n2)CCCC4)nnc1-c1ccc(Cl)cc1Cl 408583040 RGGHVWFPRKLDBC-UHFFFAOYSA-N 492.457 6.153 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)c2ccccc2C)cc1 408627337 ZILJBHODGLBCRR-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB O=C(O)/C(=C/c1cc(Br)c(O)c(Br)c1)Sc1nc2ccccc2o1 408634807 UYLUHDIVLIIDEW-QPEQYQDCSA-N 471.126 5.276 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3)c2)c(C)c1 408642551 NCNUPBFPFBZDFC-GOSISDBHSA-N 496.394 5.854 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(NC(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)cc3s2)c1 408750815 RZWPEFZZUUQLOF-GKHNXXNSSA-N 496.610 5.067 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C1=O 409009713 BNQJPRDVMSLQHJ-ONDHQXCVSA-N 490.375 5.016 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(C)c2)cc1 409105884 JPCCVDBDMYXJJN-UHFFFAOYSA-N 456.615 5.768 0 40 JKAB CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)c2ccccc21 409116570 MJKIMRRBQOOKLK-NDENLUEZSA-N 498.804 6.597 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2c(Cl)cccc2Cl)cc1 409171689 FCQBDQRMHJMPIN-MHZLTWQESA-N 473.403 7.668 0 40 JKAB Cn1c(-c2ccc(Cl)cc2)c(-c2ccccc2)s/c1=N\C(=O)c1ccc(Cl)cc1Cl 409206138 MNADBOZHLFPFMX-VYIQYICTSA-N 473.812 7.122 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 409231789 KRJOXFSAKCHSAX-NDENLUEZSA-N 484.339 5.347 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OCC)c2)C1=O 409246674 AEQXIFZNBRYATM-DEDYPNTBSA-N 490.419 6.182 0 40 JKAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Br)C1=O 409330605 LADNXANCQBPGGR-ONDHQXCVSA-N 489.391 5.301 0 40 JKAB CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)c2ccccc21 409341576 DSIVVKZGGIUMAN-GIJQJNRQSA-N 473.476 5.315 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O)Nc1cccc2ccccc12 409353067 GFJRKBWDCPOVFD-OEAKJJBVSA-N 488.952 6.428 0 40 JKAB Cc1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)ccc1Br 409410732 PAALIQDQRSCJDB-UHFFFAOYSA-N 487.419 5.736 0 40 JKAB COc1ccccc1-c1cc(-c2cc(-c3ccccc3)ccc2OCC(=O)O)nn1Cc1ccccc1 585264590 IWLRWNVXRWLLMX-UHFFFAOYSA-N 490.559 6.404 0 40 JKAB COc1ccc(OC)c(CCc2nc(-c3cc(OC)ccc3OC(C)C)ccc2C(=O)O)c1 585265970 WFTKFNJWYUCUAA-UHFFFAOYSA-N 451.519 5.045 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCC(=O)O)Cc3cccc(F)c3)ccc2O1 585267505 OSFXQFCQWJZEDW-MHZLTWQESA-N 481.951 5.533 0 40 JKAB O[C@]1(COc2ccc(Cl)c(Cl)c2)CCCN(Cc2cccc(OCCn3ccnc3)c2)CC1 585274049 UWKQFDXSBDLKLK-RUZDIDTESA-N 490.431 5.065 0 40 JKAB CCN1CCCCCCN(C(=O)CCc2ccccc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582964 WPXOJQGOWQMKRU-SANMLTNESA-N 478.677 5.978 0 40 JKAB Cc1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Br)cc2)N3)n1 681691 UNNYXDQNZCQLED-GOEBONIOSA-N 480.288 5.262 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccc(Br)cc1 686671 GHOCREVSBMCZJT-UHFFFAOYSA-N 467.392 5.612 0 40 JKAB Cc1ccccc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(c1ccccc1)c1ccccc1 831408 OOJSNTSDEGVPTQ-LJAQVGFWSA-N 487.603 5.974 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 862952 VDLSLZKLSGSRNA-UHFFFAOYSA-N 455.465 5.079 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1 887992 NWUMOPSJXSPKTH-UHFFFAOYSA-N 456.523 5.024 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(O)cc1 922527 CBWCGOGODVAOEJ-MHZLTWQESA-N 492.641 5.224 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)cc1 1058747 WDTXSKZQGIZGTF-UHFFFAOYSA-N 461.568 5.482 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2F)c1 1332204 AIQXZWZYHLVBDF-RUZDIDTESA-N 472.495 5.398 0 40 JKAB Fc1ccc([C@H](c2nnnn2C2CCCC2)N(Cc2cccnc2)Cc2ccccc2Cl)cc1 1338460 VUIYAHVXTNPMFU-RUZDIDTESA-N 476.987 5.768 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3cccc(F)c3)cc2C)nnc1-c1cccs1 1342533 OYUAXSUITAIISS-UHFFFAOYSA-N 495.605 5.457 0 40 JKAB CC(C)=C[C@H]1[C@H](C(=O)N(Cc2ccco2)C2(C(=O)Nc3ccccc3C)CCCCC2)C1(C)C 1405378 DJAZFIUUQBLXNA-UKILVPOCSA-N 462.634 6.497 0 40 JKAB CC[C@H](C)[C@@H](C(=O)Nc1nc(-c2ccc(Br)cc2)cs1)N1C(=O)c2ccccc2C1=O 1770316 XFICBEBXJSRJGX-DJJJIMSYSA-N 498.402 5.222 0 40 JKAB Cc1cc(C)c(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(C)c1 1797172 PXAVTYOVXKMSBN-UHFFFAOYSA-N 475.032 7.282 0 40 JKAB CCCCOc1cccc(C(=O)Nc2cc(-c3nc4cc([C@@H](C)CC)ccc4o3)ccc2Cl)c1 1863209 KRFKQTOOTUWMLQ-SFHVURJKSA-N 477.004 8.093 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccc(Br)cc2c1-c1cnn(-c2ccccc2)c1 2051045 URWJODQBUOGXFQ-UHFFFAOYSA-N 477.745 6.932 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c3cc2c1-c1ccccc1 2115881 UWIMGWVOJPYTOY-QFIPXVFZSA-N 475.541 5.289 0 40 JKAB biogenic Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)cc(=O)c2cc1Cl 2225715 HWEIBLJFRBLKNQ-UHFFFAOYSA-N 496.972 5.470 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1OC 2246155 RRSNSRLPLYTGPP-RPBOFIJWSA-N 490.922 5.301 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2ccc(C)cc2)cc1 2253377 HQHKAFYHEFCHLA-DQEYMECFSA-N 468.582 5.499 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2401863 KIEHLGZZLYAOFK-UHFFFAOYSA-N 478.470 6.331 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc(OCc2ccccc2)cc1 2443490 UUZZJXIUAJJQPS-UHFFFAOYSA-N 496.592 5.896 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2c(F)cccc2F)cc1 2451367 HWEQPXKNTVUZMQ-UHFFFAOYSA-N 473.932 6.079 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)COc2ccc(Cl)cc2Br)c2ccccc21 2646728 OEFUAQQKGDMFFG-UHFFFAOYSA-N 468.778 7.006 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)c1C 2655028 WHZURWLMGBTIBK-GFCCVEGCSA-N 484.401 5.882 0 40 JKAB O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1cc(-c2ccccc2)nc2ccccc12 2669172 JIMWSFZRZUCNLW-UHFFFAOYSA-N 455.970 6.855 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(Nc3c(C)cc(C)cc3C)sc(C(=O)c3ccccc3)c2N)cc1 2705695 BHXJAWLPEOWRGB-UHFFFAOYSA-N 490.650 6.371 0 40 JKAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1 2790739 PHCLCOGCLFVONR-UHFFFAOYSA-N 465.800 6.332 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc3[nH]c(C)c(C)c3c2)n1-c1ccccc1 2911375 VLFFXDBLBDVLHX-UHFFFAOYSA-N 481.625 6.380 0 40 JKAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(NC(=O)c3ccc4c5c(cccc35)CC4)cc2)C1 2998792 YQFJBIHHCWYFEL-WVXBCFDCSA-N 452.598 6.232 0 40 JKAB CCOC(=O)c1ccccc1-c1csc(N(C(=O)Nc2cccc(Cl)c2)c2ccccc2)n1 3069962 WELWSYZBUANKBR-UHFFFAOYSA-N 477.973 7.010 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(-c2ccc(Cl)cc2)cc1 3181416 QLGRSIGIFGCBBT-PAIGMYNKSA-N 461.948 6.404 0 40 JKAB O=C(Nc1ccc2cc(Br)ccc2c1Br)c1ccc(Br)cc1 3181963 IAMLMIOTSIJKOY-UHFFFAOYSA-N 483.985 6.380 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2cc(F)ccc2F)nnc1-c1cccnc1 3294236 SOOANQUVVCDSIL-UHFFFAOYSA-N 479.556 5.463 0 40 JKAB Cc1sc2nc(CSc3nnc(-c4ccccc4F)n3CCc3ccccc3)[nH]c(=O)c2c1C 3341967 ZXMCXAUOPHLBHP-UHFFFAOYSA-N 491.617 5.534 0 40 JKAB O=C1OC(c2ccccc2I)=N/C1=C/c1ccc(-c2cccc(Cl)c2)o1 3373305 UGCTXGSCDXZRBV-GZTJUZNOSA-N 475.669 5.549 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 3441181 SEQOMHIIMLHISW-WZONZLPQSA-N 498.608 5.337 0 40 JKAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)C(=O)Nc1ccc2c(c1)OCO2 3447371 XKOXZIWPUIGNQG-ZDUSSCGKSA-N 471.966 5.013 0 40 JKAB Cc1ccc(N(CCC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c2ccccc2)cc1 3458594 VNUKFZBGZKVPIB-UHFFFAOYSA-N 487.419 5.290 0 40 JKAB COc1ccc(Cc2nc(Oc3ccc(-n4ccnc4)cc3)c3c4c(sc3n2)CCC4)cc1OC 3486558 LADQAQAMCYPJTH-UHFFFAOYSA-N 484.581 5.766 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(OC)c1)N(C(C)=O)c1ccccc1-2 3655212 BZNMDFRAGNLBSJ-RUZDIDTESA-N 494.617 5.672 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccc(Br)cc3)nc(Cl)c2c1C 3886942 IMEMBIIMAXUMPO-UHFFFAOYSA-N 457.802 5.885 0 40 JKAB CC(=O)O[C@@H]1C[C@H]2[C@H]3CC[C@@]4(C)[C@@]5(C)CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H](C)C1=O 5004615 AVTQWXDHYDOGAB-PVOAITHSSA-N 484.765 7.999 0 40 JKAB O=C(Nc1cccc(F)c1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cc4ccccc4s3)c(=O)n1C2 5410608 KZSUTGVECIVYOD-FUHWJXTLSA-N 459.546 5.520 0 40 JKAB biogenic,in-vitro CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1CNS(=O)(=O)c1ccc(Cl)cc1 6303456 RYGGJDBAVFYNBN-UHFFFAOYSA-N 481.042 6.269 0 40 JKAB CC(C)Cc1ccc([C@@H](C)C(=O)Nc2cccc(NC(=O)[C@H](C)c3ccc(CC(C)C)cc3)n2)cc1 8452396 DEZPWQUIJOJRMR-DHIUTWEWSA-N 485.672 6.963 0 40 JKAB Cc1ccccc1OCCCCn1c([C@@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 8755417 IWXKVSSVYIGYOF-HSZRJFAPSA-N 453.586 6.033 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3cc(C)cc(C)c3)c(S(=O)(=O)c3ccccc3)c2N)cc1 8756815 UMXSSDNIOWUFLF-UHFFFAOYSA-N 476.623 6.063 0 40 JKAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810311 WZQVGOLPLZFFQE-INIZCTEOSA-N 460.958 5.031 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccc(Cl)c(C)c3)C2)nc2ccccc21 8828287 ABNVCNHLHLNVRH-LJQANCHMSA-N 475.976 5.606 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(-c4ccco4)n3C3CCCCC3)cs2)c1OC 8851918 WTYWMSLCNRNVEM-UHFFFAOYSA-N 482.631 6.476 0 40 JKAB Cn1c(C[S@](=O)Cc2c(Cl)cccc2Cl)nnc1SCc1c(F)cccc1Cl 8855279 QJXDTWFCDVTAHB-NDEPHWFRSA-N 478.829 5.656 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 8900976 RRTSLGFCHHNLHS-UHFFFAOYSA-N 491.330 7.504 0 40 JKAB CCOC(=O)C1=C(C)Nc2sc(C(=O)C34CC5CC(CC(C5)C3)C4)c(N)c2[C@@H]1c1cccs1 8965138 SZAJDWNMYPXHQI-SCEFEDFDSA-N 482.671 6.185 0 40 JKAB c1ccc(OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)cc1 9209845 JYNCJIUSGGONQP-VWLOTQADSA-N 456.505 6.142 0 40 JKAB COc1cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)ccc1OCc1ccccc1Cl 9218012 IXCQRSQNQHRFMD-UHFFFAOYSA-N 450.922 5.072 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)cc2)cc1Cl 9237201 SCRYCBBZIZVNNV-YADHBBJMSA-N 492.004 5.313 0 40 JKAB CCCc1ccc(C(=O)[C@@H]2[C@@H](C(C)=O)N3c4ccc(F)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 9291907 VZKAIMHIEHYSMG-KWYVSSJISA-N 494.566 5.340 0 40 JKAB O=C(COc1ccccc1F)Oc1ccc2oc(=O)sc2c1-c1ccc(Br)cc1 9339703 GJXKUTCXQCOMOS-UHFFFAOYSA-N 475.291 5.408 0 40 JKAB COc1ccc([C@H]2c3cccn3CCN2C(=S)Nc2ccc(Br)cc2)cc1OC 9391171 IWHVJHRHKCWLIR-NRFANRHFSA-N 472.408 5.070 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nn(-c3ccc(Cl)c(Cl)c3)c(=S)s2)c1 9494858 QIIYHJOWSBIWMB-LLVKDONJSA-N 484.455 6.292 0 40 JKAB COc1cccc(-c2nc3ccc(Cc4ccc5nc(-c6cccc(OC)c6)oc5c4)cc3o2)c1 9553788 BQADLXFPPZROEO-UHFFFAOYSA-N 462.505 6.911 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)c1ccc(NC(=O)c2ccccc2)cc1 9587752 YVMDULWBJCINNW-UHFFFAOYSA-N 494.370 5.726 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9593833 ZMLQQMWYSUXXBR-SFTDATJTSA-N 479.968 5.444 0 40 JKAB FC(F)(F)c1ccc2c(c1)nc(SCc1csc(C34CC5CC(CC(C5)C3)C4)n1)n2C1CC1 9614352 MQRLXGJIVILDEE-UHFFFAOYSA-N 489.632 7.607 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3c(Cl)ccc(C)c3Cl)nnc2-c2ccncc2)cc1 9666252 FWGPXLOUAIXHFW-UHFFFAOYSA-N 498.439 6.238 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccccc2Cl)cc1 9679166 PMIDRWNGQCDSLC-HSZRJFAPSA-N 478.777 6.551 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(oc4ccccc43)c2=O)cc1 9834371 CMOSSGOWAANDGN-UHFFFAOYSA-N 491.956 5.525 0 40 JKAB COc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)nc2c1Cc1ccccc1O2 9859689 WFVJUKRHKSTYBA-UHFFFAOYSA-N 469.566 5.888 0 40 JKAB CCn1c(SCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)nnc1-c1ccoc1C 9953182 KTMLJWBLVXDOBH-UHFFFAOYSA-N 478.574 5.037 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4oc(Cc5ccccc5)nc4c3)o2)cc1Cl 10120102 OMFXLEJHONCAGW-SDNWHVSQSA-N 468.940 7.292 0 40 JKAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 10338262 XGRLRFWOJBFACJ-SNVBAGLBSA-N 470.205 5.402 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1cc(-c2ccccc2)on1 11916709 URXDTTSBMPGWRU-UHFFFAOYSA-N 457.555 5.464 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(OC)ccc2OC)cc1 12195887 KQXHUNCRHXKQPF-JYFHCDHNSA-N 464.949 5.998 0 40 JKAB COCCOC(=O)c1c(C)n(CCc2cccc3ccccc23)c2c1cc(O)c1ccccc12 12372305 HIIODBURDSBNNQ-UHFFFAOYSA-N 453.538 6.008 0 40 JKAB biogenic,in-vitro CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2ccco2)cc1 12479517 BLTJHEXEDNYQTI-SANMLTNESA-N 478.564 5.650 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 12481245 WYGMTXRTQAUFDT-UHFFFAOYSA-N 485.289 6.373 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 12555340 WEXBTNHBMIADGA-QFWMQHCXSA-N 475.050 6.793 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c1 12636535 UTUOPXPEJUEZJB-LJQANCHMSA-N 452.510 5.597 0 40 JKAB CC(C)c1nc(SCC(=O)Nc2ccccc2C(F)(F)F)c2c3c(sc2n1)CCCC3 12639977 HDAXJOWLIZTUQC-UHFFFAOYSA-N 465.566 6.443 0 40 JKAB CSc1ncccc1C(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 12653466 IWJLFQDCIXDRQA-VWLOTQADSA-N 481.577 5.491 0 40 JKAB COc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2[C@@H](C)CCc2ccccc2)cc1 12661002 XEFNRHLMYBKBMA-LTYGUSDISA-N 485.609 5.982 0 40 JKAB COc1ccccc1CN(Cc1cccs1)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O 12687168 MJQFJSNMGIZURM-UHFFFAOYSA-N 469.651 5.243 0 40 JKAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 13063082 BEGFSBRWANWSNB-UHFFFAOYSA-N 481.371 5.830 0 40 JKAB Fc1ccccc1-c1nn(CN2CCC[C@@H]2c2nc3ccccc3s2)c(=S)n1-c1ccccc1 13070336 OTQLQOUMVQEULJ-JOCHJYFZSA-N 487.629 6.614 0 40 JKAB O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@H](c1ccc(Cl)cc1)N2)c1ccco1 13127344 IYQCXUQBJZSNKQ-MSOLQXFVSA-N 454.317 5.577 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccnc1)N(C(=O)c1ccc(Cl)nc1)C1CCCCC1 13150616 CMIUDBSUFRSZNC-HSZRJFAPSA-N 455.002 5.095 0 40 JKAB CCOc1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 13502073 JYVKVAGHJPQFGE-XMMPIXPASA-N 463.603 5.379 0 40 JKAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccc1 13506475 JTPSHAXOEWVHCJ-SANMLTNESA-N 489.641 5.010 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(C)o3)c(-c3ccc(C)o3)n2)cc1 13568448 SAXATDPIVNVYQD-UHFFFAOYSA-N 462.531 5.332 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13680799 WYFJJKWAJMJFAA-KRWDZBQOSA-N 469.434 5.297 0 40 JKAB O=C1CS[C@H](c2cccc(Oc3cccc(C(F)(F)F)c3)c2)N1CCN1CCCCC1 13973970 OXERQIDIBZFTGR-JOCHJYFZSA-N 450.526 5.558 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)c1 14152896 SMUKKHCSHWGSTG-UHFFFAOYSA-N 495.910 5.642 0 40 JKAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC[C@H](C)c1ccccc1 14244494 CFCKLCBZDBZMBV-IRXDYDNUSA-N 463.628 5.193 0 40 JKAB Cc1cc(NC(=O)c2ccccc2C)n(-c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)n1 14359059 MCLMIEKDVNAIDT-UHFFFAOYSA-N 490.394 6.446 0 40 JKAB COc1ccc(OC)c(N2CC(=O)N(c3ccc(C)c(C)c3)[C@@H](/C(C)=C/c3ccccc3)C2=O)c1 15412925 CDJGFDFEKPEGFX-HACONHBVSA-N 470.569 5.173 0 40 JKAB Cc1cnc(NC(=O)c2nc(SCc3ccccc3Cl)ncc2Sc2ccccc2)s1 15860700 CGIMVAUOLFIHOS-UHFFFAOYSA-N 485.059 6.591 0 40 JKAB CC(C)CC(=O)Nc1ccc(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)cc1 16045769 MMTHCLDUIDCAJV-UHFFFAOYSA-N 455.510 5.706 0 40 JKAB C[C@@H]1S[C@@]2(C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)N(c2ccc(Cl)cc2)C1=O 16608189 VHRMQLYIASVYPF-MYUZEXMDSA-N 490.028 5.024 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nc2c1 16611073 JNIWYEATGPGJSN-INIZCTEOSA-N 457.599 6.752 0 40 JKAB Cc1ccc(-n2c(SCc3nc(-c4cccc(Cl)c4)no3)nc3ccsc3c2=O)cc1 16842196 GNNACTINNHWNPY-UHFFFAOYSA-N 466.975 5.751 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4ccccc4)no3)nc3ccsc3c2=O)cc1 16843021 ZAFPESPVIKEQFD-UHFFFAOYSA-N 462.556 5.188 0 40 JKAB COc1ccc(CN2CN(c3nc4ccccc4s3)CN(c3nc4ccccc4s3)C2)cc1 19899419 QAASGFUTAWSHAL-UHFFFAOYSA-N 473.627 5.616 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)N[C@@H](CC(C)C)c3ccccc3)cc2)S(C)(=O)=O)cc1 20038859 WXXNHNNBHQBFIT-SANMLTNESA-N 464.631 5.478 0 40 JKAB COc1ccc(C(=O)N2C(=S)C(c3ccc(Cl)cc3Cl)=NC23CCCCC3)cc1OC 20152283 IGLCDLUOWSYHHI-UHFFFAOYSA-N 477.413 5.944 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4ccccc4)cc3c2)cc1Cl 20448141 JEOBQGKWGGMBCS-UHFFFAOYSA-N 487.002 5.641 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(Cl)cc1 21935781 FFIKGHMVHWMSBP-RBUKOAKNSA-N 454.983 5.105 0 40 JKAB CC[C@H](C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255355 ZWQSCUPTHFRCDD-IBGZPJMESA-N 475.976 6.410 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c(N2CCOCC2)c1 22636656 OIKWZNKAEUPZQE-UHFFFAOYSA-N 464.374 5.255 0 40 JKAB CC(C)n1ncc2c(C(=O)O[C@H](C)C(=O)c3ccc(NC(=O)C(C)(C)C)cc3)cc(C3CC3)nc21 23080906 SIXQAAIZYJAKMV-MRXNPFEDSA-N 476.577 5.302 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccc(OCc2ccccc2)cc1 25390110 MRNOWGFVAVONGI-UHFFFAOYSA-N 466.563 5.731 0 40 JKAB CCCCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 28208838 MOURHAONYYVYFO-UHFFFAOYSA-N 476.642 5.742 0 40 JKAB Cc1ccc(NC[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)cc1C 28296569 FSXNDSDKPUHARG-SSEXGKCCSA-N 496.654 8.218 0 40 JKAB Cc1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)ccc1Br 30752227 JYNLOCWDQKUFPT-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1 32111843 GOOWBCMGUXTVQZ-UHFFFAOYSA-N 470.044 6.222 0 40 JKAB O=C(COC(=O)c1ccccc1Cl)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 32124699 UOOXEQFDSIVSHC-UHFFFAOYSA-N 482.989 5.006 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)cc1Cl 33264921 UHELIAWDWKUKGV-UHFFFAOYSA-N 491.016 5.495 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2cc(-c3ccccc3)sc2c1=O 33278162 OVHBAIMLYXFLCC-UHFFFAOYSA-N 470.019 5.838 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccc(-c2ccccc2)cc1 35264081 BHMXILSELUMLSF-UHFFFAOYSA-N 452.897 6.060 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(NC(=O)c2ccccc2)s1)c1ccc(Br)cc1 35671802 YPUQEUHKQYKWNC-UHFFFAOYSA-N 478.371 6.077 0 40 JKAB C(=C\c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)\c1ccc(OCc2ccccc2)cc1 38233533 DNTQLVRXOUFTAQ-MSUUIHNZSA-N 498.622 8.594 0 40 JKAB COc1ccc(-c2csc(NC(=O)CCc3nc(-c4ccc(Cl)cc4)no3)n2)c(OC)c1 39995418 ADRMTJAYSOVDGM-UHFFFAOYSA-N 470.938 5.102 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 40156216 GPLCQAGXPKXTHL-UHFFFAOYSA-N 460.405 5.475 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1Cl 44886308 ZUWGXDOUOOLVCX-UHFFFAOYSA-N 457.979 5.678 0 40 JKAB CCN(CC)Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 44904384 NAQBJKDJSUMFKI-UHFFFAOYSA-N 486.037 5.543 0 40 JKAB CCC[C@H](CNC(=O)c1cc(SC)ccc1Cl)NC(=O)c1cc(SC)ccc1Cl 58264076 JYJJWALLWSDTLC-CYBMUJFWSA-N 471.475 5.766 0 40 JKAB Cc1cccc(-n2nc(-c3nc(-c4ccccc4Br)no3)c3ccccc3c2=O)c1 64949782 XTAFJQGQCMKAJS-UHFFFAOYSA-N 459.303 5.174 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)NCc1ccc(F)cc1Cl 67216656 KTULFFSIMMEDOA-UHFFFAOYSA-N 494.400 5.302 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccsc3c2=O)c1C 67217153 KDUSVGSAWFCKOL-UHFFFAOYSA-N 463.628 5.918 0 40 JKAB CCC[C@@H](C)[C@@]1(CC)C(=O)N=C(SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N=C1O 95471930 QZGYSQMYUZVERV-MRXNPFEDSA-N 488.694 6.588 0 40 JKAB CSc1ccc(Cl)c(C(=O)N2CCN([C@H](c3ccccc3)c3cc(C)ccc3C)CC2)c1 96183740 XPUGUXJEAPHVJJ-AREMUKBSSA-N 465.062 6.226 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccc(C)cc4N(C(C)=O)[C@H](c4ccc(F)cc4)C3=C(O)C2)cc1 100427146 DIXLXEQBUVYAEO-ONOMSOESSA-N 470.544 6.713 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2nc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)C1 100583655 VQFYVBSMMJCOSI-OYHNWAKOSA-N 477.918 5.504 0 40 JKAB CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@H]13 100744798 FYZFYVOGEUZQNZ-NMZOAHERSA-N 491.628 5.407 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4cccc(OC)c4)C3=C(O)C2)cc1 101431145 WBXJKNDBTIKCIF-LGGPFLRQSA-N 468.553 6.274 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=S)Nc3ccccc3)[C@@H](c3cccnc3)C2=C(O)C1 102644104 ZAXRXVHJZCQGPI-VWLOTQADSA-N 454.599 6.745 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1Cl 102702896 ONSLCKWIYPZTSG-YPAWHYETSA-N 453.325 5.353 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1Cc1ccccc1 106681333 SDSNPVJIPIQWFQ-OYKKKHCWSA-N 458.970 6.580 0 40 JKAB CCN(CC)c1ccc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)cc1S(=O)(=O)Nc1ccccc1OC 108886762 MJQAJGZBMKPXHA-UFYCRDLUSA-N 485.650 5.107 0 40 JKAB CC(C)(C)c1ccc(OCCOc2ccc(Br)cc2/C=C2/SC(=N)NC2=O)cc1 113831080 CSHZAAXHOQWGMU-CPNJWEJPSA-N 475.408 5.343 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2cccc(C)c2C)cc1 113938231 DOAUQJOQFDAVKG-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB Cc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 164962890 XECURQRUWOYEGP-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC(C)(C)OC(=O)N1CCC2(CC1)c1cc(Br)ccc1-c1ccc(Br)cc12 218637608 MHXUPJUFZFNWKC-UHFFFAOYSA-N 493.239 6.509 0 40 JKAB CCCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222804800 JGBWMIBATUIWAS-KRWDZBQOSA-N 451.394 5.096 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 223045291 IJHWUBJPESFPNA-SFTDATJTSA-N 461.418 5.188 0 40 JKAB CC[C@H](NC(=O)[C@@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223114186 KFLTXWRABPZRCE-ZHRRBRCNSA-N 482.568 5.006 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)N[C@@H](C)CC)cc1 223246046 SFICCDGSBJAFCH-RBUKOAKNSA-N 473.455 5.276 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccc(OC)c(C)c1 223249244 CAUUBNHVWWNKJH-HSZRJFAPSA-N 480.630 5.611 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccccc2Oc2ccccc2)c1 223346368 GVJKVAPMYNPZFL-MOHJPFBDSA-N 454.551 6.258 0 40 JKAB CC[C@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223362885 XURPTARQYOBRPH-FDDCHVKYSA-N 495.085 5.511 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 223395670 UZERUPZPUVPIHH-NRFANRHFSA-N 465.034 5.434 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 223409845 MLNZRGTZXURVJE-RUZDIDTESA-N 499.051 5.489 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 223410038 YXKUGKJQBKCXNI-VWLOTQADSA-N 499.051 5.489 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 223441143 HDRTUGYOUNUSLV-IZZNHLLZSA-N 499.592 5.530 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(CC)cc1 223490611 RWGUYKVPGTYUGG-HHHXNRCGSA-N 460.593 5.097 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 223596066 AUVKZSPCASRQLL-INIZCTEOSA-N 453.435 5.088 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 223747104 LCNLSEWHUYUCMH-WNCULLNHSA-N 490.619 5.376 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223783683 FAXOMAPAPIJGPD-NDEPHWFRSA-N 491.075 6.586 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 223815144 XGEMEDLPNOKMFP-INIZCTEOSA-N 497.463 5.842 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N(C)C)cc1 223889212 YVIJDDDKEWYSGO-IZZNHLLZSA-N 469.614 5.124 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1ncc(Br)cc1Cl 224000273 WTRFSZWSTLYFHS-UHFFFAOYSA-N 473.267 6.339 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 224068616 PECQOCSDGRQEKB-HHHXNRCGSA-N 474.670 5.644 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1 224148428 MFTIRCQIRNFHMY-SFHVURJKSA-N 491.495 5.404 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccccc1 224201531 PHQIYIBHJPZCGR-SANMLTNESA-N 495.088 5.989 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c1 224362034 SFHIFSBORKPDGD-SVBPBHIXSA-N 452.627 6.481 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1COc1ccc(C(C)(C)C)cc1 224522296 VYBJQICEQXIHQM-UHFFFAOYSA-N 471.519 7.233 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 224604672 ATYLKZTVLBIPSU-VWLOTQADSA-N 452.664 5.137 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 224779132 OAVQLUADRFOQIO-UHFFFAOYSA-N 465.059 5.559 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 224780503 KGKAKIIOFLHDKN-IBGZPJMESA-N 491.459 5.855 0 40 JKAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 224807107 QEVNNYRKTVUTIN-PMERELPUSA-N 499.680 5.377 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 224871797 LGFOZAVIQHNTKY-QFIPXVFZSA-N 465.421 5.124 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccccc2-c2ccccc2)S(C)(=O)=O)cc1 224904195 FBHMBJDXHHMIQY-QHCPKHFHSA-N 492.685 6.266 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)ccc1F 224909003 QMZNGDXSAXYBQS-PKTZIBPZSA-N 463.969 5.545 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 224919119 GHQUYHHTUUUHAR-MUUNZHRXSA-N 489.059 5.972 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)C 225061837 LKBPEZNMBDXXEX-SANMLTNESA-N 497.466 6.009 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225143551 VLQMYDHKKHYQPA-FQEVSTJZSA-N 485.068 5.883 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1C 225149410 DBNULOLHEZNHMN-FTJBHMTQSA-N 482.613 5.101 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 225158395 UMZRECODCCOWTN-HSZRJFAPSA-N 479.423 5.931 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1OC 225183934 MOVGPXLESCGOSH-UIOOFZCWSA-N 491.661 5.615 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCCC3)c2)N1c1ccc(OC2CCCC2)cc1 225382313 RILQXIMWPCOVDZ-NSOVKSMOSA-N 486.685 6.887 0 40 JKAB C[C@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccc(C(C)(C)C)cc1 225407419 SSAMDJFUGLISDQ-FQEVSTJZSA-N 472.698 7.560 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 225548706 AXCDIFXUNJBZOF-MHZLTWQESA-N 474.670 5.231 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225641004 WNMQZFIXSMNZTH-BTYIYWSLSA-N 469.840 5.911 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 225657143 AHMDRVUXZWGIAC-HHHXNRCGSA-N 493.047 5.448 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 225693128 SCCWLXTWGBHRHZ-HRAATJIYSA-N 493.431 5.377 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 225746863 FQMZMOZDLACWJA-WZONZLPQSA-N 495.516 6.257 0 40 JKAB Nc1cc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)ccc1Cl 226303346 GSKSOJSMVKZDMQ-UHFFFAOYSA-N 459.815 6.405 0 40 JKAB CC(C)c1ccc2oc(-c3cc(Br)c[n+](Cc4ccc(F)cc4Cl)c3)nc2c1 226308462 LVNJQLTWHHQAJA-UHFFFAOYSA-N 460.754 6.509 0 40 JKAB COC(=O)c1ccc([C@@H]2Nc3ccc(I)cc3[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1 247809905 BWWHCJFQSJQSLV-IQUZMVKNSA-N 459.327 5.374 0 40 JKAB O=C(CCCNc1ncnc2ccccc12)N1CCC[C@@H]1c1cncc(Cc2cccc(Cl)c2)n1 257298678 RMVQDODWQNIVLB-RUZDIDTESA-N 487.007 5.220 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@]1(C)O 257808146 ZZTYPLSBNNGEIS-IKRXNVMOSA-N 472.710 6.204 0 40 JKAB endogenous,in-man C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 407947172 TYXBDWQIJIOJKW-DLWORKIQSA-N 490.725 5.113 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1NC(=O)c1ccccc1F 408554574 CIKYUHHRMCAMGR-UHFFFAOYSA-N 464.518 5.431 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1NC(=O)c1ccc(Cl)cc1Cl 408557403 MNFHYWJDJITGNJ-UHFFFAOYSA-N 479.385 5.672 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)cc2)cc1 408564600 YDASZBFFBUELSS-UHFFFAOYSA-N 458.627 6.556 0 40 JKAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)sc2n1 408622532 QXZMKUNLFJEFFO-UHFFFAOYSA-N 453.420 5.963 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C2)cc1 408637210 HNGAFGAKEMPLET-JOCHJYFZSA-N 485.580 5.864 0 40 JKAB Cc1ccc(C)c(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)c1 408646929 RLJKQFFRTIHOTJ-UHFFFAOYSA-N 488.584 6.003 0 40 JKAB CC[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3ccc(C)cc3)cc2)C1)C(=O)c1ccccc1 408664165 YWMJBCXJLJPVIJ-BWKNWUBXSA-N 457.526 5.345 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1cccc2ccccc12)Nc1cc(C(F)(F)F)ccc1Cl 408665558 FVXCWTGFFTZLBB-UHFFFAOYSA-N 492.881 5.803 0 40 JKAB O=C(c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1)N1CCCCCC1 408680517 HWWXCPKLMKDVCY-PAIGMYNKSA-N 476.576 5.099 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1nc(-c2cccc(Cl)c2)n(-c2ccccc2)n1 408693825 FKUMQSDXWKFSJK-UHFFFAOYSA-N 453.727 5.603 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2ccc(C)cc2)cc1 408694018 HGURBKUZJMQNFB-UHFFFAOYSA-N 460.537 6.596 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1\S[C](Nc2ccccc2)N([C@@H]2CCCC[C@H]2C)C1=O 408814892 HZTCJALJWDUWMS-GZABKKFDSA-N 456.031 6.793 0 40 JKAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)c1 408925083 IYRZRRVHEYZULA-UHFFFAOYSA-N 454.617 5.285 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1 409008192 WGAAIBJCHRDLJX-CYBMUJFWSA-N 452.363 5.864 0 40 JKAB Cc1nc2c(-c3ccccc3)c(-c3cccc(Br)c3)nn2c(N)c1-c1ccccc1 409072413 VJYVRJNUCPYJOF-UHFFFAOYSA-N 455.359 6.383 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccccc2)cc1 409104724 HRIHNLQBEMQXSV-UHFFFAOYSA-N 466.969 6.020 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409124341 BMOAPUJQBFUETH-OEAKJJBVSA-N 486.033 6.853 0 40 JKAB Cc1cc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)ccc1Br 409178240 FVDSKMBLWWRWSM-RUZDIDTESA-N 495.442 5.827 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccccc2)cc1 409321889 HVHMQAZSUQGHTD-UHFFFAOYSA-N 466.603 5.351 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1 409357271 PPBFDFSIPKENJQ-XYLCRUHJSA-N 460.555 5.692 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCn4ccc(C)n4)cc3)CC2)c1 585272999 MLOJBHJEKSLEHD-HHHXNRCGSA-N 484.040 5.028 0 40 JKAB Cc1c(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cccc1-c1ccc(OC(F)(F)F)cc1 643551972 WQFTVGMANZPTQT-UHFFFAOYSA-N 490.909 6.303 0 40 JKAB CCN1CCCCN(C(=O)c2ccccc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562119 FEHDSFGLYQBMFL-VWLOTQADSA-N 456.586 5.075 0 40 JKAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCN(C)c1ccc(F)cc1)CCOCCO2 643574028 XZRJSQAIBMCNQW-UHFFFAOYSA-N 490.619 5.243 0 40 JKAB CCN1CCCCCCN(C(=O)CCC(F)(F)F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581859 FAKQMMFKJCJYSS-IRLDBZIGSA-N 468.560 5.584 0 40 JKAB CC[C@H](C)[C@@H]1OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)CC(C)=C[C@H](C)[C@@H](O)C(C)=C[C@H]1C 1772591936 VFPHWJWFSBZGGT-UCGUKZABSA-N 469.666 5.237 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)c(C)c1 645226 YFMZMBXHWYFPTJ-UHFFFAOYSA-N 470.399 5.244 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(O[C@H](C)C(=O)OCC(C)C)ccc3c2=O)cc1 710190 VGOSUQABNNBIEF-CQSZACIVSA-N 480.435 5.579 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2-c2ccccc2)c(C)c1 886603 VYBWYGXBIJRMTC-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)/C=C/c3ccccc3)S(=O)(=O)c3ccc(C)cc3)cc12 944461 OSHDPKXYKNTSOB-LFIBNONCSA-N 473.550 5.688 0 40 JKAB CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1 1001079 ZJTCZCHBPZQMNO-RUZDIDTESA-N 475.386 6.117 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)sc2nc3c(cc12)C(=O)CCC3 1103142 KERCBWPKUBCZNA-UHFFFAOYSA-N 475.957 5.534 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccc(C)cc2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 1335730 IBOJWFBZYNSZEQ-UHFFFAOYSA-N 487.556 5.097 0 40 JKAB O=C(c1ccc(Cl)cc1)N(CCc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1 1359907 CGPVOSIFFDLBMO-UHFFFAOYSA-N 452.341 5.115 0 40 JKAB Cc1nc(C)c(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)s1 1365090 QZFXFZLRFDOSNP-QHCPKHFHSA-N 465.594 5.736 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccccc2F)cc1 1365137 WGORJICMRKRYSK-DEOSSOPVSA-N 495.620 5.745 0 40 JKAB CCCC(=O)N1CCc2cc(-c3csc(NC(=O)c4ccc(-c5ccccc5)cc4)n3)ccc21 1365752 NTLDFGIEPJNBSB-UHFFFAOYSA-N 467.594 6.419 0 40 JKAB Cc1nc2c(cc1NC(=O)Nc1ccccc1)nc(C)n2Cc1ccc(Br)cc1 1372438 JKSUVKGOFJBYIZ-UHFFFAOYSA-N 450.340 5.503 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)cc1 1377340 VGFKAPGOGLRMFT-AWEZNQCLSA-N 480.659 5.773 0 40 JKAB C[C@@H]1C(=O)N(Cc2cccc(Cl)c2)c2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1 1381904 VGGQXMWQESKNIK-OAHLLOKOSA-N 458.867 5.941 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2cc(Oc3ccc(Br)cc3)nc3ccccc23)cc1 2078899 JPBHZWPGHLIPSV-UHFFFAOYSA-N 476.326 6.138 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 2085813 HICMNPFHGRJNDQ-UHFFFAOYSA-N 485.680 6.628 0 40 JKAB CCOc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@H]2c2ccc3c(c2)OCO3)cc1 2137329 MNIUNTIYBRXBBA-VWLOTQADSA-N 463.921 5.395 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 2217814 WWWFDLWILAOKSC-HSZRJFAPSA-N 484.533 5.560 0 40 JKAB COc1cccc(-c2c(NC(=O)c3ccc(Cl)cc3)n(-c3ccc(C)cc3)nc(C)c2=O)c1 2221097 IPOKGIKLFDEFRE-UHFFFAOYSA-N 459.933 5.431 0 40 JKAB COc1ccc(CSc2nc3sc4c(c3c(=O)n2C2CCCCC2)C[C@H](C(C)C)OC4)cc1 2269209 BWGVGOPAHSGAGD-OAQYLSRUSA-N 484.687 6.361 0 40 JKAB CCCCNC(=O)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccc(C)cc1 2319088 AHZKHDBIFXGHRO-JWGURIENSA-N 481.390 5.705 0 40 JKAB Cn1cc([C@H]2c3ccccc3C=CN2[S@](=O)Oc2ccc(Br)cc2)c2ccccc21 2335632 DDGIVERJFYMYEJ-HLADLETHSA-N 479.399 5.974 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2394372 RINSMUVCSHLLDA-UHFFFAOYSA-N 480.033 5.682 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(OC)cc1 2452764 YIRDCNORLLGPGC-UHFFFAOYSA-N 472.614 5.853 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c(OC)c1 2651284 OCNYPFFPFNVTFH-UHFFFAOYSA-N 451.573 5.047 0 40 JKAB O=C(COC(=O)COc1ccc(C(=O)c2ccccc2)cc1)Nc1ccc(Cl)cc1C(F)(F)F 2661870 VZWXBRGOLMFSSZ-UHFFFAOYSA-N 491.849 5.151 0 40 JKAB CCOc1ccc2ccccc2c1C(=O)N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccc(F)cc1 2724690 BLGCBMNPQZUJBA-MHZLTWQESA-N 472.491 5.701 0 40 JKAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 3187866 GDTORHRVGUCFTI-MUUNZHRXSA-N 498.604 5.542 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[P@@](=O)(Nc1ccccc1C(F)(F)F)N(C)C(c1ccccc1)=N2 3197712 JBTIEDRNNNAZSB-PGUFJCEWSA-N 495.445 6.154 0 40 JKAB O=C(COC(=O)c1ccc(-c2ccccc2)cc1)COC(=O)c1ccc(-c2ccccc2)cc1 3363620 HABBYYCTLABOLA-UHFFFAOYSA-N 450.490 5.604 0 40 JKAB COc1cc2nc(SCc3c(C)noc3C)n(CCC3=CCCCC3)c(=O)c2cc1OC 3447663 KKEPHSWMMVBKEH-UHFFFAOYSA-N 455.580 5.201 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656063 SKSCOXUZZYMDRP-MHZLTWQESA-N 497.547 5.754 0 40 JKAB CC1=C(c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)nc(NC#N)n2)Sc2ccccc2N1 5615771 LRIKDJVQDYSWLE-UHFFFAOYSA-N 468.464 5.547 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2F)c1 6146695 VBLVMYOWRISBPN-UHFFFAOYSA-N 477.355 5.258 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccccc4Cl)c(N)c23)cc1 6157188 LYFNYNXWCMBNIC-UHFFFAOYSA-N 485.996 7.127 0 40 JKAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccccc2)cc1 6500768 TYRNKQWMTLZMCY-VWLOTQADSA-N 487.625 5.049 0 40 JKAB Cc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(Cl)cc5)c(=O)n42)c2ccccc2CC3)cc1 8398279 USKCOVPCRCQECR-OCEWKHMESA-N 469.009 5.281 0 40 JKAB CCC(C)(C)[C@H]1CCc2nc3sc(C(=O)N4c5ccccc5Sc5ccccc54)c(N)c3cc2C1 8416878 DOTDGMGLJRCPQR-SFHVURJKSA-N 499.705 7.863 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nnc(NC(=O)CCc3ccccc3)s2)c(C)c1 8443514 INTIKWMMHKGBQW-QGZVFWFLSA-N 454.621 5.154 0 40 JKAB Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(Cc2c(F)cccc2Cl)c2ccccc23)c1 8595430 LQIJPUFKGBYXCV-RUZDIDTESA-N 466.965 5.576 0 40 JKAB aggregator COc1ccc([C@@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCCCC2)cc1 8613386 KQSUABYXRZXKAW-OAQYLSRUSA-N 471.395 5.469 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1F)c1ccccc1Cl 8810379 XRQKEOBRSKDTMY-UHFFFAOYSA-N 483.746 5.295 0 40 JKAB O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc(Cl)c(Cl)c1 8831886 SPSMOYJGBNTAPL-UHFFFAOYSA-N 452.124 7.361 0 40 JKAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 8832822 HLKDXUWERGHQJB-UHFFFAOYSA-N 483.376 5.823 0 40 JKAB CC(C)Sc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)n1 8916968 GJNDPWXZXOJSRZ-UHFFFAOYSA-N 491.038 5.346 0 40 JKAB CCOc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1ccc(OC)c(OC)c1 8917862 PWBHLTXQQFXZOH-YKVRKKEDSA-N 465.590 5.011 0 40 JKAB biogenic CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1 8921089 HOAMHGYAWHLODR-FQEVSTJZSA-N 491.638 5.141 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccc(Cl)cc1 9047695 VQFKUWIAPMGNCU-UHFFFAOYSA-N 464.978 5.445 0 40 JKAB CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)c(CSc2nc3ccccc3s2)c1 9076551 OXPHJNIVNRMVPB-XMMPIXPASA-N 475.639 6.574 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4cccc(Cl)c4)cc3O)ncnc2C(F)(F)F)cc1 9129630 PCGSKMZASOXWCE-UHFFFAOYSA-N 486.877 6.776 0 40 JKAB biogenic Cc1ccc(Nc2nc(N)nc(CSc3nc4cc(Cl)ccc4n3CC(C)C)n2)cc1 9201958 TZNIIDXPSYRFRR-UHFFFAOYSA-N 454.003 5.457 0 40 JKAB CC(=O)N(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 9216041 VRWFVUUNMMHXQU-UHFFFAOYSA-N 495.748 7.837 0 40 JKAB C[C@H]1CCc2c(sc3nc([C@@H](C)N4CCC(c5nc6ccccc6s5)CC4)[nH]c(=O)c23)C1 9222184 NMCLCLWUVWXDEA-LSDHHAIUSA-N 464.660 5.660 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1cccs1 9224335 IWLAQFKVLDFVDO-LJQANCHMSA-N 476.627 5.290 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c(Br)cc1O 9233476 OKYMHNQPSLVLGK-OMCISZLKSA-N 489.174 5.707 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)COc3c(Cl)cc(Cl)c4ccc(C)nc34)c2C)cc1 9245344 NVJPVZWFRALRBG-UHFFFAOYSA-N 469.372 5.978 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccc(Cl)cc2)cc1 9296226 KMRBDRUFBPJQAU-UHFFFAOYSA-N 486.822 6.651 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc2-c2cccc(C)c2)cc1 9308948 PMKDGOWPHDZODF-UHFFFAOYSA-N 456.615 6.405 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2cccc(OC)c2)cc1 9309509 LJGHUYYALBSZBY-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)c4cccs4)nn32)cc1 9346300 HPFPLCIUCCYQGK-RTBURBONSA-N 465.966 5.400 0 40 JKAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)cc(OCC)c1OCC 9363814 YFXCHHCBAZTFPM-UHFFFAOYSA-N 488.009 5.721 0 40 JKAB O=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1cc(-c2cccs2)nc2ccccc12 9404695 KGEWEYZNXBHONO-UHFFFAOYSA-N 463.587 7.077 0 40 JKAB Nn1c(S[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)nnc1C1CC1 9463100 AZIUNUPHDRMWRN-INIZCTEOSA-N 467.904 5.014 0 40 JKAB CCn1c(SCc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)nnc1-c1cccs1 9464489 VEDHAGZVZNZBQW-UHFFFAOYSA-N 450.589 5.580 0 40 JKAB CC(C)C(=O)Nc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1 9478628 GAWHPFCJSUGLGR-UHFFFAOYSA-N 459.575 5.331 0 40 JKAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c(C)c1 9494088 VAICZFNGJDGZCL-MHZLTWQESA-N 464.009 5.041 0 40 JKAB C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)C1=O 9886241 UPCAYEJVDLFULG-VULFUBBASA-N 455.602 5.641 0 40 JKAB CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)n2ncnc2N1 9905507 QHXPCFZNEPGERT-RUZDIDTESA-N 485.975 5.116 0 40 JKAB CCOc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3cccc(OC)c3)n2Cc2ccco2)cc1 9953088 DBESRYCINYWELR-QGZVFWFLSA-N 463.559 5.357 0 40 JKAB C[C@@H](C(=O)c1ccc(Cl)cc1)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 10058845 XTIJWSQFVXZPRZ-IZHWHUGBSA-N 484.777 5.356 0 40 JKAB CCCCCCc1c(C)c2ccc(OCCOc3ccc4c(C)cc(=O)oc4c3)cc2oc1=O 11866859 GEDIQQCECOMHMG-UHFFFAOYSA-N 462.542 6.097 0 40 JKAB CCc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(C)cc4)c3c2N)cc1 12250056 UCGDKETYIRLFQM-UHFFFAOYSA-N 463.606 7.336 0 40 JKAB CC(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1 12285323 DNOOATXXIZSAIJ-SANMLTNESA-N 478.386 5.580 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccc(OC)c(OC)c3)n2C)cc1 12319524 BDJLXPMXMDQKMT-RQZHXJHFSA-N 460.555 5.188 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCC45CC6CC(CC(C6)C4)C5)c3N2)cc1 12420615 RGTPODQVQVCXGT-UPAYFYNVSA-N 488.554 5.498 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(Cl)cc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)s1 12485069 PAHOETAPNHVEEI-QHCPKHFHSA-N 482.049 6.250 0 40 JKAB Cc1nc2ccccn2c1-c1nc(CCC2CCCCC2)c(C(=O)c2c(C)[nH]c3ccccc23)s1 12564586 ONGRRXHEUNABKG-UHFFFAOYSA-N 482.653 7.300 0 40 JKAB CCOc1ccc(Nc2nc(Cc3nnc(SCc4c(F)cccc4Cl)o3)cs2)cc1 12636402 AGKXJBHJIKUTLA-UHFFFAOYSA-N 476.986 6.344 0 40 JKAB O=C(c1ccc(Br)cc1)N(CCc1ccccc1)c1nc(-c2ccccc2)cs1 12711585 VZCVBAHWOPTMEK-UHFFFAOYSA-N 463.400 6.462 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(COc2ccc(F)cc2Br)cs1 12819322 VQMLOTRFZYFWID-UHFFFAOYSA-N 455.736 5.962 0 40 JKAB Cc1ccccc1Cn1cc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)cn1 12849344 GGOBVKCSMPJODD-VXKWHMMOSA-N 480.494 5.349 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1 12973090 ARYBSOHVPYIYFO-UHFFFAOYSA-N 494.491 5.009 0 40 JKAB CN(Cc1c(F)cccc1Cl)Cn1nc(-c2ccc(F)cc2)n(-c2ccccc2)c1=S 13072613 LHXQPWDHLXTDGE-UHFFFAOYSA-N 456.949 6.091 0 40 JKAB CCOc1ccc(CN(C)Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)cc1 13073738 SJXKCDWDQLWIFA-UHFFFAOYSA-N 479.049 6.271 0 40 JKAB Fc1ccccc1-c1nnc(SCc2nc(-c3cccc(Br)c3)no2)n1C1CC1 13126838 LMJVVXNYMGLOKW-UHFFFAOYSA-N 472.343 5.524 0 40 JKAB COc1ccc(C)cc1-n1c(SCC(=O)N2[C@@H](C)CCC[C@H]2C)nc2cc(Cl)ccc2c1=O 13134080 AYFQNAPCGUDUKD-CALCHBBNSA-N 486.037 5.238 0 40 JKAB Cc1ccc(-n2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)c(-c3ccccc3)n2)cc1 13149140 FSKGZYJAXWWKIW-UHFFFAOYSA-N 456.977 5.464 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN[C@H](c2ccc(F)cc2)c2cccs2)cc1 13165307 YJGPOCUMCBQRJT-AREMUKBSSA-N 489.572 5.466 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)N(C1CCCCC1)C1CCCCC1 13303929 FFJLPIBXMVNJJM-AREMUKBSSA-N 493.648 5.780 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500771 JFTXXRAXBPCIKP-VWLOTQADSA-N 472.637 5.512 0 40 JKAB Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1 13502606 JAXAHKZGCHRICV-UHFFFAOYSA-N 460.603 5.265 0 40 JKAB CCCSc1nc(SCc2ccccc2Cl)c2c3c(sc2n1)CO[C@@](C)(CC)C3 13514082 LDPFQERPNWTCNH-QFIPXVFZSA-N 465.109 7.381 0 40 JKAB COc1ccc2c(c1)c(-c1csc(NC(=O)CCCc3c[nH]c4ccccc34)n1)c(C)n2C 13548540 PGCIJPCXKKWRJZ-UHFFFAOYSA-N 458.587 6.062 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)NCc3ccccc3)cc2c1 13584338 JDPZSDCDWRPNCW-UHFFFAOYSA-N 485.030 5.451 0 40 JKAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1C 13683003 GTAGADFBGCQYHW-UHFFFAOYSA-N 463.386 5.592 0 40 JKAB Cc1ccc(Cl)cc1N(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 13838706 OZZUDLCHEHGDKF-UHFFFAOYSA-N 490.817 5.539 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2Cl)n1C 13870599 ZCOXZKMKQSXVQN-ZDUSSCGKSA-N 451.379 5.301 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccc(C)cc3o2)c1 14270252 DISHUMQTGGIXGW-UHFFFAOYSA-N 467.934 5.298 0 40 JKAB COc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)ccc1OC1CCCC1 15082345 LKSJRETXSVCGBP-SFHVURJKSA-N 481.545 6.057 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1csc(-c2ccc(C)cc2)n1 15512795 XTDNJBSOIDINDG-UHFFFAOYSA-N 467.591 5.005 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)Cc1cccc(C(F)(F)F)c1)Nc1ccccc1Br 15966246 TUUUFJGAJBJLHM-UHFFFAOYSA-N 495.295 5.271 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ccc(Cl)cc1C(F)(F)F 16490439 FGAIYUDDFBQWKI-UHFFFAOYSA-N 484.883 5.177 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 16611477 ZBGIZDSLAAVNTK-XLHSGLJYSA-N 481.979 6.056 0 40 JKAB O=C(COc1ccc(F)cc1)Oc1cc(-c2ccc(Br)cc2)c2oc(=O)sc2c1 16742317 QWYLOWKZCMQEEE-UHFFFAOYSA-N 475.291 5.408 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2-c2ccc(Cl)cc2)c1 16789130 GVLIFYQIRPVHRO-UHFFFAOYSA-N 493.032 6.451 0 40 JKAB COc1ccc2c(c1)CC[C@@H]1C2=NN(c2nc(-c3ccc(Cl)cc3)cs2)[C@]1(O)C(F)(F)F 16957612 WZFKUWONJMCCRH-DYESRHJHSA-N 479.911 5.510 0 40 JKAB ClC1=Cc2ccccc2[C@H](O[C@H]2c3ccccc3C=C(Cl)c3ccccc32)c2ccccc21 17144014 RDAJICPJPUQGDX-KYJUHHDHSA-N 467.395 8.683 0 40 JKAB FC(F)(F)c1ccc(Sc2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)nc1 20030709 SWIWWXFLMXYJIV-UHFFFAOYSA-N 453.411 6.668 0 40 JKAB Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1ccccc1 20052417 AWMHGZDQCFCXIC-GDLZYMKVSA-N 494.042 6.724 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)sc2c1 20275239 PYPBUGDMDNIDTQ-UHFFFAOYSA-N 493.997 5.821 0 40 JKAB CC[C@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20486325 HCDIBEUECPFAGG-NDEPHWFRSA-N 498.648 6.272 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 20488447 QYPXXKXTWSEOEN-UHFFFAOYSA-N 475.035 6.122 0 40 JKAB C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1 20572270 YHJHBLRPKIHXEV-OAHLLOKOSA-N 473.570 5.304 0 40 JKAB Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)CN(CCc1ccc(Cl)cc1Cl)CO2 20610357 NKLDDIKIIYTWJH-UHFFFAOYSA-N 466.364 6.470 0 40 JKAB biogenic Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1 20766449 ULRRBUSHDHVFSQ-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB CSc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)cc1 20797415 PCTODBIPCONZAD-QHCPKHFHSA-N 460.990 6.339 0 40 JKAB Cc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)Cc3cccc4ccccc34)nc12 20801088 AQWPNKNOKNWGDR-UHFFFAOYSA-N 480.033 5.319 0 40 JKAB C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl)c1ccc(F)cc1 21912436 AHTRQDXKHZYAHM-FYSMJZIKSA-N 463.940 5.179 0 40 JKAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 22532646 WBUWWPBSKOMAGS-KRWDZBQOSA-N 450.966 6.296 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1 22536342 JBTPTXBLUKRYBU-UHFFFAOYSA-N 454.526 5.552 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1c(F)c(F)c(F)c(F)c1F 22708994 PEUKRMBNHGCKJO-UHFFFAOYSA-N 473.184 6.749 0 40 JKAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)cc1Cl 22715528 OQOKACHSZCPJAG-UHFFFAOYSA-N 461.267 5.050 0 40 JKAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)c3c(C)cc(C)cc3C)nnc12 23053391 RTLXBGVGXYQCLQ-UHFFFAOYSA-N 498.608 5.001 0 40 JKAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)C3(c4ccccc4)CCC3)cc2Cl)c1 24777104 FGVXVTOIEFYTLI-UHFFFAOYSA-N 482.989 5.056 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)no2)cc1C 27582554 CQOYDACZEKAFLR-UHFFFAOYSA-N 485.927 6.863 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 30860604 BGDZGDHGYGRPJO-XMMPIXPASA-N 452.576 5.013 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 30869199 AAXXALPZJKBDCD-MGPUTAFESA-N 487.449 5.060 0 40 JKAB O=C(c1cccc(Oc2ccccc2)c1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 31587937 RZBQMPJUXHMLKX-GOSISDBHSA-N 466.463 5.560 0 40 JKAB Cc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 32204083 QLYPHCDWAFHADY-UHFFFAOYSA-N 458.370 5.681 0 40 JKAB COc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2C)ccc1OCc1ccc([N+](=O)[O-])cc1 32752671 BYVYJFOOOGOCRG-XDHOZWIPSA-N 477.904 5.690 0 40 JKAB Cc1nc(-c2ccc(CCNC(=O)C[C@@H]3Sc4ccc(C(F)(F)F)cc4NC3=O)cc2)cs1 32857766 FGAIOTLEPYVNGP-FQEVSTJZSA-N 491.560 5.299 0 40 JKAB Cc1cccc(C)c1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2Cl)CC1=O 33004203 HGVDXKRRSXSWCS-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)c(C(=O)OCC)c1C 34702025 PHOWSMSADXGAKJ-UHFFFAOYSA-N 455.532 5.539 0 40 JKAB COc1ccc(CCN[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1OC 35518798 KVKVTXXHHKHGET-HSZRJFAPSA-N 492.925 5.888 0 40 JKAB Cc1nc2nc(N3c4ccccc4C[C@@H]3C)[nH]c(=O)c2c(=S)n1-c1ccc(Cl)c(Cl)c1 40386936 APYQYXGFAXJFNU-NSHDSACASA-N 470.385 5.536 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3cc(C)on3)n2-c2cccc(C(F)(F)F)c2)cc1 44087796 UIJDYHIUFMDEME-UHFFFAOYSA-N 472.492 5.894 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](CC(C)C)c3ccccc3)cc2)cc1 44901329 NGVCOFYIVBDWLW-RUZDIDTESA-N 482.671 5.751 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 57487921 AGBHDBRGEHOYJO-UHFFFAOYSA-N 455.992 5.394 0 40 JKAB CCCCCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(Br)cc2)cc1 59483199 IQRJMBNBCGHAJK-XMMPIXPASA-N 465.391 6.789 0 40 JKAB COc1cccc(C(=O)Nc2ccc3nc(S[C@H](C)C(=O)Nc4nccs4)sc3c2)c1 59489623 YLWSGYRKPCJYLS-GFCCVEGCSA-N 470.601 5.133 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@@H]1CCCCN1C(=O)OC(C)(C)C)C1CCCCC1 72215771 LYMQLOLFHSZZLY-NRFANRHFSA-N 459.631 6.618 0 40 JKAB O=S(=O)(NCCc1c(-c2ccccn2)[nH]c2ccc(F)cc12)c1ccc(Oc2ccccc2)cc1 73633063 VNOKMAGPOVQKSC-UHFFFAOYSA-N 487.556 5.682 0 40 JKAB IC1(I)C=CC(c2ccc(-c3ccccc3)cc2)=CC1 87492718 QSTKFDDQSYPSAS-UHFFFAOYSA-N 484.118 6.263 0 40 JKAB c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1 90755066 WRWCNKMJAJDJOS-UHFFFAOYSA-N 462.596 9.779 0 40 JKAB CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21 95929292 UMMZNBODWZKESZ-NRFANRHFSA-N 486.881 5.320 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 102077093 CCJAVYGIRYDGIO-XXVOEFFYSA-N 476.532 5.289 0 40 JKAB CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cccc(OCc2ccccc2)c1 102642509 MMYLSAWIYYFTEG-PMERELPUSA-N 480.608 7.468 0 40 JKAB O=C(Nc1s/c(=N/c2ccccc2)n(C[C@H]2CCCO2)c1-c1cccs1)c1ccco1 102681836 OHMGKRFRKFHNND-GSWFEHRJSA-N 451.573 5.535 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1cccc(OCCCC)c1 102862500 CDSWAZGYUJRWRF-SSEXGKCCSA-N 488.672 8.238 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccccc1SCC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 104749812 OEASMIYGHQOVIL-QQURRQIPSA-N 450.648 5.843 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)cc(Br)c1OCc1ccccc1 107031195 FMUTXHZHNXHCGN-UHFFFAOYSA-N 477.196 6.411 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=S)Nc4ccccc4)c3)C2=O)cc1C 113559944 MWPZLBUSHICYMZ-JOCHJYFZSA-N 461.612 5.537 0 40 JKAB CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC=O 118785097 DHEYZLWFAKSQIZ-UHFFFAOYSA-N 473.920 5.444 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(Cl)cc1 222474090 ZQCXFHJLERPRIF-DVECYGJZSA-N 475.029 5.230 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(Cl)cc1 222535071 XELBNKDAWMPFDD-CYFREDJKSA-N 475.029 5.230 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222586959 FTIJIAIBWNQJHF-MUUNZHRXSA-N 456.630 5.258 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1cccc2ccccc12 222831420 PXOHVDZUZMVSDX-UHFFFAOYSA-N 464.974 5.005 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1OC 223125521 SMZKTJBPLWCMIJ-XMMPIXPASA-N 464.993 5.015 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccccc2Sc2ccccc2)cc1 223253894 CIINZRRGXCSQMZ-MOHJPFBDSA-N 470.550 5.849 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 223370740 CJCINNXJHBYHLC-IRPSRAIASA-N 470.657 5.709 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccccc1 223395706 SETKIUHRGMRCFJ-ZEQRLZLVSA-N 489.442 5.808 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223415662 HVVXYIQJVRURHS-LJQANCHMSA-N 477.476 6.383 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 223564819 ZUNLZENQQHMJFN-QFIPXVFZSA-N 491.495 5.406 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223756828 XGCIUWOKAABCFY-SVBPBHIXSA-N 468.626 5.734 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Br)c2)cc1 223868542 GLXHITZBEBKMBA-GOTSBHOMSA-N 491.414 5.518 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223969207 AZNPDALPENFTNR-INIZCTEOSA-N 463.405 5.021 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224075936 SWLZEUNMDDZVEN-MRXNPFEDSA-N 463.405 5.021 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1ccc(C(C)(C)C)cc1 224181509 DQOFMZXRMUSGAY-UHFFFAOYSA-N 458.385 7.131 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224416386 FWTUXLZIAWFINC-SFHVURJKSA-N 463.449 5.678 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1C 224422426 ZMQIKMYFMBBZGF-AREMUKBSSA-N 490.619 5.376 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224445716 PSKZRLYPWOLYHS-DHIUTWEWSA-N 459.502 5.356 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224507832 KTOIYQZIHNGPIR-DEOSSOPVSA-N 456.630 5.441 0 40 JKAB O=C(NCC1CCCCC1)C1=C(c2ccccc2)c2ccccc2N(Cc2ccccc2)S1(=O)=O 224590399 AARGSEIEQZGSOL-UHFFFAOYSA-N 486.637 5.493 0 40 JKAB Cc1ccccc1CN(C(=O)CC(c1ccccc1)c1ccccc1)[C@H](C)C(=O)NC1CCCCC1 224697423 FDLSAYXRQMLCEA-RUZDIDTESA-N 482.668 6.383 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 224918404 WKSZRVPERFXGSL-RUZDIDTESA-N 483.439 5.701 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224956025 PHCTUBGCMNUJNT-UHFFFAOYSA-N 475.386 7.148 0 40 JKAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225052916 CPCYAIZHDDNTKH-CLJLJLNGSA-N 497.624 5.045 0 40 JKAB COC(=O)c1cc2cc(NC(=S)NCCNc3cc(C)nc4ccc(C)cc34)ccc2s1 225231349 YYBVDGBUARUINQ-UHFFFAOYSA-N 464.616 5.251 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 225324363 JRKVJZDMXAYPMC-DEOSSOPVSA-N 457.014 5.147 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(CC)cc1 225365864 NLTYIKPFMRYDFG-PMERELPUSA-N 484.684 6.046 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1cccc2ccccc12 225377163 OSVVTBPXBDEGFJ-LJAQVGFWSA-N 470.657 6.071 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(OC)cc1 225426779 GWSAPSHPBVBEQH-HHHXNRCGSA-N 493.047 5.448 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1 225582029 CLQWJAMOMCBQOK-KAYWLYCHSA-N 481.625 5.182 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 225690273 HNVHFKKTDWWQHI-KSFYIVLOSA-N 465.421 5.267 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCCC4)cc(C(F)(F)F)n3)CCCCC2)cc1 225991365 JLEXQNBCNKPSIC-UHFFFAOYSA-N 495.590 5.813 0 40 JKAB COc1cc(N)cc(Br)c1NC(=O)c1ccc(-c2ccc(Br)cc2C)o1 227147800 HSBSRBCYEMJRBK-UHFFFAOYSA-N 480.156 5.623 0 40 JKAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2cccc(Cl)c2)C1)N1CCCCC1 257208119 BKVRTZNKSPHASI-SANMLTNESA-N 454.998 5.044 0 40 JKAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCC2(CC1)C[C@H](Oc1ccccc1)CO2 257236497 HCLKQMJANDEBLD-SANMLTNESA-N 461.533 5.247 0 40 JKAB Cc1nc2cc(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc2n1C1CCCCC1 257262432 LLJXUXCBBYOHMD-UHFFFAOYSA-N 453.608 5.266 0 40 JKAB C[C@@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)ccc2O1 257275513 NPRUDDPTXKSDAY-HHHXNRCGSA-N 481.951 5.185 0 40 JKAB CC(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)C[C@@H](Cc2cncc3ccccc23)C1 257309807 UCLLPSQUMBJCMT-QHCPKHFHSA-N 463.581 5.065 0 40 JKAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCCN4CCC(C)CC4)CCOCC3)c2)c1 257341781 ZLYAHKFHMVEXBQ-UHFFFAOYSA-N 462.678 5.548 0 40 JKAB CO[C@@H]1C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@]2(C)CC[C@H](OC(C)=O)C[C@]12O 257348974 KKZZRXPTKPNXLC-UUIOFDRHSA-N 476.742 6.779 0 40 JKAB CC1(C)O[C@@H]2O[C@H]([C@H](COCc3ccccc3)OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1 271778013 RNPMTPOOMRPILB-MJOVFQHFSA-N 490.596 5.250 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1OC 408548107 PHJBZMSOVQOUPS-UHFFFAOYSA-N 483.899 5.564 0 40 JKAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 408553266 PMWLJUPPTNJRDL-UHFFFAOYSA-N 479.385 5.374 0 40 JKAB O=C1CS[C@@H](c2ccc(OCc3ccc(Cl)cc3Cl)cc2)N1c1ccc(Cl)cc1 408560278 YKTHEXKZTGIQPF-QFIPXVFZSA-N 464.801 7.004 0 40 JKAB CC(C)c1cc(I)ccc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 408596652 SNZPXKXOOJITMF-UHFFFAOYSA-N 493.197 5.848 0 40 JKAB CC(C)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O 408599843 MGNQUYKMXJYPPK-YBFXNURJSA-N 489.391 5.159 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 408625734 WWORIDSMLZWTKX-UHFFFAOYSA-N 480.630 5.258 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)c2ccccc2)c1C 408645683 AKTXZOMXBLGZSF-JRSMBCBASA-N 484.390 5.093 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2c(CC)cccc2CC)cc1 408663996 IMNHBXKSCQISAY-UHFFFAOYSA-N 496.604 5.059 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1C 408678904 JPPJFCIXUXJRBG-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)cc1 408688991 XJDNYYIIPWSAAX-QFIPXVFZSA-N 467.801 6.743 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1 408700171 BMYVTPCNLMCUAQ-MRXNPFEDSA-N 485.433 5.165 0 40 JKAB C[C@@H]1[C@H]2C[C@@H](CC1(C)C)N(C(=S)Nc1ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c1)C2 408735970 ZABGIXVNHBCKKB-PBXXJUDPSA-N 492.692 7.417 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 408811148 MBUIEOAHCMGPMH-HMAPJEAMSA-N 483.948 6.698 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccc(OC)c(Br)c3)sc2C)c(OC)c1 408831265 QLKCJTUILYDQPR-UHFFFAOYSA-N 463.353 5.159 0 40 JKAB O=C1S/C(=C\c2cc3c(cc2Br)OCO3)C(=O)N1Cc1ccc(Cl)cc1 408872052 JRSSXRGXSMMRPK-SOFYXZRVSA-N 452.713 5.068 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408972485 CRJDCWCOBWQMJR-DEOSSOPVSA-N 481.415 5.518 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(Br)cc3)N2[C@H]1c1ccccc1 408988639 IQGOBUUJFMOCAN-FQEVSTJZSA-N 455.377 5.744 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1C 408999504 DBUYSUNAPFFBSD-QHCPKHFHSA-N 481.390 5.542 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccc3ccccc3c2)o1 409008183 VYYFQXZJNQSZJS-ZDUSSCGKSA-N 474.369 6.400 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)C1=O 409015130 AOJGZWLMOVIAMQ-YRIIZNAFSA-N 494.396 5.869 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N1c1ccccc1Cl 409060806 WCXHPXPRGLGDDH-MTJSOVHGSA-N 490.795 7.467 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1cccc(Cl)c1 409113326 AIBBWAVAMNICNU-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(Cc3ccccc3Cl)c3ccc(Br)cc23)C1=O 409123018 DHJVWDQPIQOFNU-JMIUGGIZSA-N 489.822 6.552 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)C1=O 409168793 SYRULPQJQCXCFJ-CXUHLZMHSA-N 470.150 5.248 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C(=O)O[C@H](C(=O)c3ccc(Cl)cc3)c3ccccc3)c2)cc1 409176449 NPOFBBCECITZJA-MHZLTWQESA-N 483.951 6.682 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccco3)c3ccccc3)cc2)cc1 409177780 HDQHJILODYOHPL-XIEYBQDHSA-N 458.539 5.568 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 409190800 WICSIKDQONGSBH-OQLLNIDSSA-N 471.703 5.194 0 40 JKAB O=C(O)COc1c(Cl)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl 409203413 XVLPFPSVXLRQFI-MKMNVTDBSA-N 458.706 5.351 0 40 JKAB Fc1ccccc1COc1c(Cl)cc(CNc2ccc(Br)cc2)cc1Cl 409206734 WRRXHUKKFPRERD-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cn(Cc4ccc5ccccc5c4)c4ccccc34)C2=O)cc1 409231590 LMYPMHZDIUKCRA-OGLMXYFKSA-N 471.560 6.244 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3ccc4c(ccn4Cc4cccc(F)c4)c3)C2=O)c1 409246362 BPOKWGUQBUHTNE-MFKUBSTISA-N 456.542 6.374 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(Br)c2)cc1 409379719 ZQJPVMDHMXUKIY-UHFFFAOYSA-N 483.406 6.094 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3)ccc2C)cc1C 409410416 WVLYUTRBRRZDJZ-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB COc1ccc([C@H](NC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)C(C)C)cc1OC 604419461 XSZSGVFEGPHPOP-HSZRJFAPSA-N 455.530 5.270 0 40 JKAB Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)ccn1 606302964 TYHZKVRSTQLUQC-GOSISDBHSA-N 484.000 5.608 0 40 JKAB O=C1CN(C(=O)CCn2ccnc2)CCCCCCOc2ccccc2Oc2ccc(Cl)cc2N1 643568183 MJXRHRXCPDTTHI-UHFFFAOYSA-N 496.995 5.139 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)N1CCC[C@@]2(CC1)CN(c1ccc(F)cc1)C(=O)O2 1848355664 BRUCSBWJQJVUDS-MUUNZHRXSA-N 458.533 5.443 0 40 JKAB COc1cc(OC)c(NC(=O)c2sc3nc4c(cc3c2N)C[C@H](c2ccccc2)CC4)cc1Cl 691719 MDRKETAQNYTKQI-OAHLLOKOSA-N 494.016 6.074 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 879811 XPLMJZVNCIOMFA-GOSISDBHSA-N 475.589 5.314 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)cc1C 916236 MBGZLAORMDOIKV-UHFFFAOYSA-N 458.587 5.253 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)c3ccccc3n2)c1 996392 MSLJWMOFGVVVRL-HNNXBMFYSA-N 471.582 5.448 0 40 JKAB CCOC(=O)c1c2n(c3cc(Br)c(OC)cc13)CCN(c1cccc(Cl)c1)C2 1103279 APEWUIZCDFAAPG-UHFFFAOYSA-N 463.759 5.263 0 40 JKAB Cc1ccc(-c2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)o2)c(Br)c1 1125617 VYLPTGLNRJVCKT-WOJGMQOQSA-N 457.711 5.768 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccccc1)c1ccccc1C 1331573 YRMJRNMLXDSHDK-LJAQVGFWSA-N 498.648 5.694 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c12 1378265 RCOAYWXAUBEGTJ-UHFFFAOYSA-N 475.932 5.453 0 40 JKAB O=C(c1ccccc1)c1oc2ccccc2c1CS(=O)(=O)c1ccc(Br)cc1 1388584 CZSKQKWDQAOQTL-UHFFFAOYSA-N 455.329 5.400 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(NCCc4ccc(OC)c(OC)c4)ncnc32)cc1 1447644 MRTSRDOGGNSHAJ-UHFFFAOYSA-N 480.568 5.768 0 40 JKAB COC(=O)c1ccc(N2C(=O)C(Sc3ccc(C)cc3)=C(Sc3ccc(C)cc3)C2=O)cc1 1913121 MBRUCIYRHMXEJJ-UHFFFAOYSA-N 475.591 5.759 0 40 JKAB COc1ccc(OC)c(-c2nc(C(=O)NCCC3=CCCCC3)cc3c2[nH]c2ccccc23)c1 2133438 IWPOHZIXJQGNHE-UHFFFAOYSA-N 455.558 6.021 0 40 JKAB biogenic CCCCCCc1c(C)c2cc3c(-c4ccc(Br)cc4)coc3c(C)c2oc1=O 2227064 GTTPTKGIPAGKND-UHFFFAOYSA-N 453.376 7.708 0 40 JKAB biogenic COc1ccc(-c2cn3c(C(=S)Nc4ccccc4)c(-c4ccc(C)cc4)c4c3n2CCCC4)cc1 2351905 WWWHXKHOPGHBQT-UHFFFAOYSA-N 491.660 7.516 0 40 JKAB CCn1c(SCC(=O)c2cccs2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2388243 WJHPGFYSTLOKOX-UHFFFAOYSA-N 450.629 5.725 0 40 JKAB CSc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1 2406659 ODUXLVMYMWVODL-NRFANRHFSA-N 493.382 5.731 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1 2454339 DLKQQNPDULDEBT-UHFFFAOYSA-N 463.006 6.442 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc(C(=O)Nc2ccccc2Br)nc1 2752235 PRZHBHBHQSMXFX-UHFFFAOYSA-N 475.140 5.111 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1ccc(Cl)cc1 2799558 XAOJOZAURKDCCU-ZDUSSCGKSA-N 451.901 5.613 0 40 JKAB O=C(c1cccs1)n1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)C(F)(F)F 3250252 FOEOEWIWHXWWPI-UHFFFAOYSA-N 456.449 5.545 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Br)c3)n2-c2ccccc2)cc1 3278830 UBVWWNONMBHESR-UHFFFAOYSA-N 495.402 5.436 0 40 JKAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(=O)N(C(C)C)C(C)C)c(C)c1 3278852 XBULKPALVWAQMS-UHFFFAOYSA-N 486.685 6.366 0 40 JKAB CC(C)c1ccccc1N(C(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)c1nc2ccccc2s1 3336907 XGOQMYPOTJCFOC-JOCHJYFZSA-N 483.637 6.176 0 40 JKAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1ccc(Cl)cc1Cl 3359351 MBZCRUPNYPVKHD-DHZHZOJOSA-N 493.350 5.436 0 40 JKAB O=S1(=O)c2ccccc2N[C@@H](c2cccc(OCc3ccccc3)c2)N1Cc1ccccc1 3633478 MXBPNYNVHSJJBS-HHHXNRCGSA-N 456.567 5.581 0 40 JKAB Cc1ccccc1C(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccccc1 3653572 AKWZSWNGYVUARG-UHFFFAOYSA-N 475.547 5.352 0 40 JKAB C[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2[C@@H]1C 3947456 WCGUUGGRBIKTOS-HZEBJKRWSA-N 456.711 7.090 0 40 JKAB biogenic,in-man COc1cc(C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)ccc1OCc1ccc(Cl)cc1 4078384 QUTQAILLFVFPLV-UHFFFAOYSA-N 485.411 6.824 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C)CC[C@@]23C)C1(C)C 5731935 UMRPOGLIBDXFNK-WXIXITPASA-N 468.766 8.740 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1cc(C)c2ccc(OC)cc2n1 6143152 UQKUIJWZJBTMAK-UHFFFAOYSA-N 492.622 6.188 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)nc3ccc(F)cc23)cc1 6973785 JDVITXNHJYNCGB-UHFFFAOYSA-N 498.377 5.938 0 40 JKAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 8396179 RDAKHYUINPSVJZ-ZBBKGZSWSA-N 496.673 5.346 0 40 JKAB Cc1cc(C(F)(F)F)nc2sc(C(=O)N3c4ccccc4Sc4ccccc43)c(N)c12 8412979 IQPKGCNBIHHRNE-UHFFFAOYSA-N 457.502 6.649 0 40 JKAB CCc1nnc(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)s1 8453406 UXNCVMIBPOUNBW-JOCHJYFZSA-N 451.488 6.562 0 40 JKAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccc(C)cc3Cl)c2=O)cc1 8768591 ARJUUHBCRIOCLW-UHFFFAOYSA-N 490.003 5.785 0 40 JKAB O=C(Nc1ccc(I)cn1)c1ccc(-c2cc(Cl)ccc2Cl)o1 8832018 KDMYMLHRHMBPNI-UHFFFAOYSA-N 459.070 5.505 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1 8832122 VKCHNAVVPXEQNK-UHFFFAOYSA-N 463.320 7.216 0 40 JKAB O=c1/c(=C/c2ccc(-c3ccc(F)cc3)o2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 8854951 XVAJYHGUQOPGNR-ULJHMMPZSA-N 464.521 6.037 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 8869577 HXCVAKFCVQOVJH-HHHXNRCGSA-N 483.564 5.768 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2cc(C)cc(C)c2)CC1=O 8871306 ZOIHHFJVINLCRE-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1c(Cl)c(C)c(Cl)c(C)c1Cl 8898736 ABCZDQNIERMICI-UHFFFAOYSA-N 490.774 6.793 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)n2C(C)C)cc1 8931258 HSXRBHZYRGXJQT-UHFFFAOYSA-N 465.623 5.256 0 40 JKAB COc1ccc(-c2c(C)noc2-c2ccc(OCc3ccccc3Cl)cc2O)cc1OC 9058845 CIYWVABYCVFWOI-UHFFFAOYSA-N 451.906 6.272 0 40 JKAB biogenic COc1cccc(-c2nc3c(c(SCc4ccc(F)cc4)n2)Cc2c(CO)cnc(C)c2O3)c1 9116358 ZERFYELZVLSSIB-UHFFFAOYSA-N 475.545 5.476 0 40 JKAB COc1ccccc1[C@H]1C[C@H](c2ccc(Cl)cc2)Nc2nc(NC(=O)COc3ccccc3)nn21 9158041 KHSUVCNQYRVFLE-FGZHOGPDSA-N 489.963 5.104 0 40 JKAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 9159428 ILMPGOMHZRFJFW-ZLNRFVROSA-N 483.351 5.443 0 40 JKAB COc1ccc2nc(NC(=O)c3nc(SCc4ccccc4C)ncc3Cl)sc2c1 9206903 FIXHKKUMNXHNBC-UHFFFAOYSA-N 456.980 5.601 0 40 JKAB COc1cc(C(=O)Nc2ncc(Cc3ccccc3)s2)ccc1OCC(=O)Nc1ccc(F)cc1 9222521 UETITLCUCRQTTE-UHFFFAOYSA-N 491.544 5.151 0 40 JKAB CCc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccc(Cl)cc2)cc1 9296223 CCRBIZSKZBENKO-ROUUACIJSA-N 469.054 6.032 0 40 JKAB COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)CC(c1ccccc1)c1ccccc1 9343965 ZWZUVTIEUOXKKF-UHFFFAOYSA-N 490.559 6.854 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)CCc4ccccc4)nn32)cc1 9346254 CGEULKKSVQPGTL-DNQXCXABSA-N 487.991 5.658 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(-c4ccco4)n3C3CCCCC3)cs2)cc1 9415426 BRRALEPHLIKGAP-UHFFFAOYSA-N 493.658 6.282 0 40 JKAB CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)COc2ccc(Cl)cc2Cl)c2ccccc21 9425622 CKFLGNQKPZTUHA-OSPHWJPCSA-N 483.395 6.292 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)c(C)n1Cc1ccco1 9464736 UGJGGAIGIORIHF-MRXNPFEDSA-N 455.511 5.383 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1CCOC)CCCC3 9539886 GXJGVJHDJRXJIF-INIZCTEOSA-N 485.675 5.228 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc(OCC)c1OCC 9569230 LWKCKGMPFXIWEL-UHFFFAOYSA-N 478.545 5.321 0 40 JKAB O=c1c2c(nc(SCc3ccc(F)cc3)n1-c1ccc(OC(F)(F)F)cc1)CCS2 9602907 ZORNUWOFJJLAIH-UHFFFAOYSA-N 454.470 5.211 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2 9636253 JZQKQDKMLCALMT-UHFFFAOYSA-N 462.594 5.251 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1c(Cl)cccc1Cl)oc1ccccc12 9664473 IGGJKZVGKGKQER-GFCCVEGCSA-N 458.297 6.085 0 40 JKAB C[C@H](c1nnc(SCC(=O)N[C@@H]2CCCc3ccccc32)n1-c1ccc(F)cc1)N1CCCCC1 9729417 NWLWQQCGWZXLEL-NTKDMRAZSA-N 493.652 5.239 0 40 JKAB CCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2c(oc3ccccc32)c1=O 9751643 HGMXIYKWPKDRHD-UHFFFAOYSA-N 495.910 5.956 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1 9752483 PJQPZPIOQJUABQ-UHFFFAOYSA-N 451.523 5.436 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)c4cccc(OCc5ccccc5)c4)ccc3o2)c1 9778318 PQAGOCAXMRIUFT-UHFFFAOYSA-N 450.494 6.335 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9818465 YFVIRZSURWIBNA-UHFFFAOYSA-N 468.604 5.504 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1c2ccccc2OC[C@@H]1c1ccccc1 9865360 DTXANCAAHRFBKD-HXUWFJFHSA-N 463.946 5.649 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)o2)cc1 9865601 KJDFPNWAYDNYJP-QGZVFWFLSA-N 450.589 5.153 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 10111850 WPVSLHVIDLGPOE-JOCHJYFZSA-N 492.685 5.928 0 40 JKAB Cc1ccc(C(=O)OCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)cc1NC(=O)c1ccco1 11285366 DVHZUNWDIZRKEO-UHFFFAOYSA-N 497.479 5.038 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN(CC)CC)cc1OC 11614713 JGVSAASEEBLNCC-DEOSSOPVSA-N 499.007 5.131 0 40 JKAB Cc1ccc(COc2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)cc2Cl)cc1 12447715 HEXKZBUAUYTERT-UHFFFAOYSA-N 450.969 7.952 0 40 JKAB CC[C@@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1 12492227 WTFUNSADCREGCP-ZHRRBRCNSA-N 480.596 6.656 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)Nc4ccc5c(c4)NC(=O)[C@H](C)O5)cc3)sc2c1 12555850 IVYYKJHUDXLLQG-HOTGVXAUSA-N 472.570 5.430 0 40 JKAB CC[C@H](NC(=O)Cn1c(-c2cscn2)nc2ccccc21)c1ccc(Br)cc1 12560076 IKEUDFRTPAXHJL-INIZCTEOSA-N 455.381 5.190 0 40 JKAB COc1ccc(-n2c(S[C@H](C)c3nc(C)no3)nnc2-c2cc(Cl)ccc2OC)cc1Cl 12594688 VKGKFNGZGXSDSC-LLVKDONJSA-N 492.388 5.803 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1 12598968 LSEZXQPTLBPQSA-GFCCVEGCSA-N 493.104 6.238 0 40 JKAB CCOc1ccc(Oc2ccc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)cc2)cc1 12682971 RNIVEJVUJIHTHX-UHFFFAOYSA-N 451.466 5.375 0 40 JKAB CCN(CC)C(=O)c1cccc(NC(=O)CSc2nccn2-c2cccc(Cl)c2C)c1 12738826 VZUUUDXIVXKJOZ-UHFFFAOYSA-N 456.999 5.047 0 40 JKAB COc1ccc([C@@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@H]2C(=O)Nc2ccc(C)cc2)cc1 12861503 HFQAAQXEUNKLNW-PKTZIBPZSA-N 488.634 5.709 0 40 JKAB COc1cccc([C@@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@H]2C(=O)Nc2ccc(C)cc2)c1 12861548 NTVCMFGKHQQDAC-PKTZIBPZSA-N 488.634 5.709 0 40 JKAB Cc1ccc(-c2csc3ncn(Cc4nc(-c5cccc(Br)c5)no4)c(=O)c23)cc1 12982920 RZRCCXQXTHABGP-UHFFFAOYSA-N 479.359 5.294 0 40 JKAB CN(Cc1ccc(Cl)c(Cl)c1)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H]2CCCO2)c1=S 13071936 NAJGISXXMHIRNM-GOSISDBHSA-N 497.879 6.310 0 40 JKAB COc1ccc(-c2nc(C(=O)N3CCCC[C@@H]3c3nc4ccccc4s3)cs2)cc1OC 13110107 OXGHGBZIYFJHCE-GOSISDBHSA-N 465.600 5.804 0 40 JKAB O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1ccc(OCc2ccccc2)cc1 13132149 VZLILVONAUBUAP-UHFFFAOYSA-N 452.535 6.920 0 40 JKAB CCOc1cccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2F)c1 13502151 YZJYGEFBKADWHD-AREMUKBSSA-N 475.564 5.456 0 40 JKAB O=C(Nc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13678475 WDTMQRLPBVAIJC-KRWDZBQOSA-N 477.413 5.327 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(C)c(Cl)c2)cc1 13895923 LRJOLHJWBQAANI-UHFFFAOYSA-N 481.376 5.583 0 40 JKAB CCc1sc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)nc1-c1ccccc1 13944788 HQUAITVURNZHGC-SFHVURJKSA-N 493.032 5.537 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1 14272710 IQCNTRZLURWFMK-UHFFFAOYSA-N 456.933 6.457 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)c1 14275094 ZGOALWWNYNARJV-UHFFFAOYSA-N 495.988 6.015 0 40 JKAB COc1cc([C@H]2SC(c3ccccc3)=Nc3c2c(C)nn3-c2ccc(F)cc2)cc(OC)c1O 15086025 YXSRYSMYSZFULN-XMMPIXPASA-N 475.545 5.957 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)COc1ccc(Cl)cc1C 16283121 BMNPESBQDGWGHX-UHFFFAOYSA-N 456.933 5.861 0 40 JKAB Cc1ccc(NC(=O)NC[C@@H]2CCC[C@@H](CNC(=O)Nc3ccc(C)c(Cl)c3)C2)cc1Cl 16312982 DKEXXOXITNUUNW-QZTJIDSGSA-N 477.436 6.360 0 40 JKAB Cc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1NC(=O)OCc1ccc(Cl)cc1 16347536 MCMSQELKJKILGA-UHFFFAOYSA-N 459.329 6.799 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(CSc2nnnn2Cc2ccccc2)cs1 16448020 GNJMAMOXZAMOEL-UHFFFAOYSA-N 490.536 5.174 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc(-c2ccccc2)cc1 16493087 JJLDDFVFPOJECH-UHFFFAOYSA-N 499.595 7.442 0 40 JKAB CCOc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc(F)cc1 16688503 KHYNKRCPLSMMTP-UHFFFAOYSA-N 488.353 5.584 0 40 JKAB CCOC(=O)C(C)(C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 16758099 YVDIGLUXQDNHDI-UHFFFAOYSA-N 466.006 6.483 0 40 JKAB Cc1cccc(-n2c(-c3ccccc3)nn(CC(=O)Nc3cc(Cl)ccc3Cl)c2=S)c1 16769341 OWOBNUGBHUBJHH-UHFFFAOYSA-N 469.397 6.324 0 40 JKAB COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nc3ccsc3c2=O)cc1 16842983 IQHDFNHCDWGZEE-UHFFFAOYSA-N 462.556 5.107 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccc(OCc4ccccc4F)cc3)cc(C(F)(F)F)c12 16957265 XFDUTFJQFNSOIU-UHFFFAOYSA-N 477.461 7.133 0 40 JKAB Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)Cc3cccs3)c(=O)[nH]c2c1 19973036 IZEMWYLGHPJQBS-QHCPKHFHSA-N 488.617 5.024 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H]3CCCc4ccccc43)cc2)cc1Cl 20021083 KPPOHDGWUJKILZ-DEOSSOPVSA-N 485.005 5.022 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccccc1OC(F)F)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2 20133437 PBKHTEVQSYQDNO-LJQANCHMSA-N 471.533 5.146 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20483947 ICHXAQOYQDVYNA-QHCPKHFHSA-N 456.995 5.111 0 40 JKAB Cc1ccc([C@H](NC(=O)COc2ccc(C(C)(C)C)cc2Br)c2ccccc2)cc1 20487323 CBIFJUQCNDNZIC-RUZDIDTESA-N 466.419 6.340 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(-c4cc(Cl)ccc4Cl)n3N)cs2)cc1OC 21285544 FRFJQZDUDKHBGY-UHFFFAOYSA-N 494.429 5.399 0 40 JKAB CCCOC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1 21963876 RSHBJZRHKIOYTM-SANMLTNESA-N 484.681 5.892 0 40 JKAB COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1nnnn1-c1ccc(C)cc1 22108153 ROVXCJDCOSGXEU-FWMRXGEISA-N 487.648 5.253 0 40 JKAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1ccc(F)cc1Cl 22111212 IPZYSWKKLISDCH-UHFFFAOYSA-N 471.945 5.126 0 40 JKAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)S(C)(=O)=O)cc1 22231655 PIRCEMIMHKIWTG-UHFFFAOYSA-N 493.412 5.286 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430526 YVNNVUQGTQBQFA-SANMLTNESA-N 464.631 5.383 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(C(C)C)cc2)cc1 22706326 DXLWWOSWPKTPPS-UHFFFAOYSA-N 470.396 7.141 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(C(C)C)ccc3o2)c1 22749713 QXHSOZMJPMRQMT-UHFFFAOYSA-N 491.569 5.468 0 40 JKAB CCCCC1CCC(C(=O)Nc2nnc(-c3ccccc3-c3cccc(C(=O)O)c3)s2)CC1 27914172 IHWYONZNCCDRQO-UHFFFAOYSA-N 463.603 6.505 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3cc(OC)cc(OC)c3)c2c1 32985756 CADZJCCVKPFIAM-UHFFFAOYSA-N 486.524 5.113 0 40 JKAB CCN(CC)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3ccccc3Cl)nc2c1 33077901 RFYAMPGCCVULRM-UHFFFAOYSA-N 496.007 5.953 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)o2)cc1 33445645 LYUHCQUOAWFXAH-HXUWFJFHSA-N 494.960 5.462 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl 34705126 PHGOITUEGZECSA-HXUWFJFHSA-N 477.461 6.414 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)nc2c1 35106925 TYOJGKVJSOLKGW-UHFFFAOYSA-N 481.404 8.392 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)NCc1ccc(-c2nc3ncccc3o2)cc1 57333635 BPBKJNFSOLLGHA-CMDGGOBGSA-N 454.313 5.535 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 57335672 AGKDSASRWZDQCB-UHFFFAOYSA-N 498.454 6.112 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3ccsc3c2=O)c1 57488254 RQZXTTNXZUZASM-UHFFFAOYSA-N 463.628 5.720 0 40 JKAB C[C@@H](Sc1nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2s1)C(=O)Nc1nccs1 59489627 VDIKPOSBLNQVTN-CQSZACIVSA-N 496.683 6.422 0 40 JKAB O=C(NC1CCCCC1)c1ccc2oc(-c3cc(Cl)c(Br)c(Cl)c3)nc2c1 59843006 CBKAHTNIKZAIAX-UHFFFAOYSA-N 468.178 6.627 0 40 JKAB Cc1ccc(-n2cnnc2SCC(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)cc1C 65610210 OPNBZKQPYWJTCD-UHFFFAOYSA-N 472.574 5.259 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cnn(-c4ccc(OC)nn4)c3C(F)(F)F)ccc21 69541532 VIBZRLKJQKMFGZ-UHFFFAOYSA-N 480.450 5.070 0 40 JKAB O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccccc1 101005241 JWVSQLRRWBJTEA-NRFANRHFSA-N 462.340 5.893 0 40 JKAB O=C1N[C@@H](c2ccc(-c3ccccc3Cl)o2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 102692513 KUYQRMQSFAKNDF-BBTUJRGHSA-N 499.272 5.357 0 40 JKAB O=C1/C(=C/Nc2ccc(Br)cc2)c2ccccc2C(=O)N1c1ccccc1Cl 103005233 MEWDKAPHOJGXOY-QGOAFFKASA-N 453.723 5.743 0 40 JKAB O=C(OCc1cc(Cl)c2c(c1)OCCCO2)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 103070758 DWHMVHCODCKPJR-VKFLQFAXSA-N 455.776 5.278 0 40 JKAB Cc1ccc(NC(=O)NC[C@@H]2CCCN(CC(=O)N[C@H](c3ccc(C)cc3)c3cccs3)C2)cc1 106186327 MJSSFQOHALEEGY-WXVAWEFUSA-N 490.673 5.104 0 40 JKAB CCCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCC 106708412 WIOUNPLCXKTSAQ-MOSHPQCFSA-N 490.419 6.182 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 107599841 WSHJVZCLZPDSIO-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 108773196 AJWIVXFZNSJABI-UHFFFAOYSA-N 471.022 5.403 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@H]([C@H](C)C5=NC[C@H](C)CC5)[C@@]4(C)CC[C@@H]32)C1 135639423 DQCWPGBLFVRMDS-WLMGVJRSSA-N 497.720 6.546 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 216479313 PHNPWEIDVOGJOQ-UHFFFAOYSA-N 486.977 5.350 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1cccc2ccccc12 222536759 TZKSIOLTTAUKTJ-NDEPHWFRSA-N 468.572 5.298 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 222736712 JEUCZGRDEQZHOW-QHCPKHFHSA-N 479.448 5.793 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 222782341 RYUIJCFAXJDSAT-HXUWFJFHSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 223028528 JJPXDULGKOJRAF-CVEARBPZSA-N 453.435 5.418 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N(C)Cc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c1 223232213 LEHHKUKPUPXYTP-UHFFFAOYSA-N 471.022 5.195 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 223258664 LFAURPLANOXQJS-LVXARBLLSA-N 479.020 5.274 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 223262674 GBWGUSFDRUGZCP-GDLZYMKVSA-N 470.657 5.827 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1C(C)C 223301375 AQJGAFRRYGMJPV-NRFANRHFSA-N 494.657 6.036 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 223328794 NQAANUHGYOJUNP-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 223407941 YIJMNQOCTONSER-GOSISDBHSA-N 465.421 5.323 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 223416188 HWGVQXZYUNCVBP-NEEKEDPPSA-N 498.711 6.606 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 223431568 OOGMUIDDQKWBHQ-RPBOFIJWSA-N 458.562 5.193 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1 223459508 STOHZXVOTQMKHA-SVEHJYQDSA-N 470.657 5.791 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2ccccc2F)cc1 223592587 QPCJYHGTTKXXLH-UHFFFAOYSA-N 474.557 5.220 0 40 JKAB COc1ccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 223608610 WCOVCNKMZOJRKL-UHFFFAOYSA-N 481.058 5.183 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 223684692 GHIPTXYHHIKVBY-AREMUKBSSA-N 497.466 5.929 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1 223758872 VMDCLMNTCVRMDJ-CUNXSJBXSA-N 476.592 5.068 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 223788977 LMPGFKPNKDNGSA-JWQCQUIFSA-N 497.649 6.058 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223857215 VPVXVXCEGMOXJI-JOCHJYFZSA-N 489.059 6.338 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2C)cc1 224092320 RSNISXUNGURGSR-UHFFFAOYSA-N 456.567 5.608 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1cccc(Cl)c1 224150362 DEWAMUSMJHLILS-UHFFFAOYSA-N 485.411 5.852 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224150877 TUXHXYOWXLIFLZ-SFHVURJKSA-N 473.455 5.276 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224373761 PPQUKWQUYCXIOK-SFHVURJKSA-N 495.447 5.351 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 224375376 PASDNYARETWSGD-IZLXSDGUSA-N 481.669 6.239 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 224412916 CMUWHAJDGIPTRM-PKTZIBPZSA-N 484.383 6.965 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)cc1 224483278 FBXQAWNNLNUQAI-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1COc1ccccc1C(C)C 224566480 ISJVVMVMYWZCHR-UHFFFAOYSA-N 457.492 7.059 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COCc1ccccc1 224753705 KKZZXAMRATVWSC-UHFFFAOYSA-N 458.602 5.381 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3cc(NS(=O)(=O)c4ccccc4)ccc3Cl)s2)cc1 224800082 YHUCNFROWDCVGZ-UHFFFAOYSA-N 484.990 5.220 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 224811182 KLRBAEMURKIIDU-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C)c(C)c2)cc1 224859148 AWQQIODSQOCQHA-UHFFFAOYSA-N 492.519 5.344 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 224893704 VGWQCMWRYMSUBA-IBGZPJMESA-N 491.459 6.019 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1 225168685 XCIGUESAFHGOGG-FQEVSTJZSA-N 468.613 5.368 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 225188654 UTPASCSATLQNMD-QHCPKHFHSA-N 460.977 5.114 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 225341787 KSPLBWMMQOHTII-NDEPHWFRSA-N 456.630 5.402 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCN3CCCCCC3)c2)cc1 225400804 MQNXYOKJSWHRPM-UHFFFAOYSA-N 451.680 5.768 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225448037 RVMRMVONWHLUNV-ZEQRLZLVSA-N 456.630 5.583 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 225460790 ZMUOAOXIHPHYIH-AREMUKBSSA-N 497.466 6.092 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 225506624 IMUSCERWKXBOPN-MUUNZHRXSA-N 490.619 5.541 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 225508847 OBBOKOHSFJJZOZ-HHHXNRCGSA-N 490.619 5.378 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 225669409 UPHRZXQHSIJDMO-WZONZLPQSA-N 495.516 6.257 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)c2ccccc12 225753053 TXRMXKADMLZPME-UHFFFAOYSA-N 456.413 7.776 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1NC(=O)C(C)C 225876536 JFRMASHADXLQEQ-UHFFFAOYSA-N 456.589 5.596 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225917574 YYMKOKOXFGYRNC-HXUWFJFHSA-N 490.677 5.450 0 40 JKAB C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)n2)C1 225999719 XGLKCOQEUFXKMD-INIZCTEOSA-N 494.492 5.055 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)NCc4ccccc4)cc3)c2)cs1 226052779 VQDHKJDKUZWUJM-UHFFFAOYSA-N 491.638 5.168 0 40 JKAB CCc1cc(Br)cc(CC)c1NC(=O)c1ccc(I)cc1 226095648 QWDQMFJKKHUCLW-UHFFFAOYSA-N 458.137 5.431 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)[C@@H]1COC(C)(C)O1 252429277 RFBPCRPOQNGDCR-GRCYNQBISA-N 488.646 6.604 0 40 JKAB COc1ccc([C@H]2CCCN2c2ncc(C(=O)O)c(COc3cc(C(C)C)ccc3C)n2)c(OC)c1 257231028 GEXHUZIGCPQXPE-XMMPIXPASA-N 491.588 5.544 0 40 JKAB CC(C)CCC[C@@]1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 257231283 GGAMARLYRBBEBJ-CAKYRVLISA-N 457.655 6.759 0 40 JKAB O=C(O)c1sc([C@H]2CCCN2S(=O)(=O)CCCc2ccccc2)nc1CCCc1ccccc1 257339898 ZDPMJGGBCCPVDI-HSZRJFAPSA-N 498.670 5.116 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)cc1 260935009 NZGQZIVKOMNWKU-JOCHJYFZSA-N 464.631 5.377 0 40 JKAB CCOc1c(I)cc(CNc2ccc(Br)c(Cl)c2)cc1OC 408559131 UKZGJDYAPTUVRH-UHFFFAOYSA-N 496.570 5.727 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408642286 MRTOQZWNRVEBHU-SNVBAGLBSA-N 476.585 5.709 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cc(C)ccc3C)cc2)cc1 408644483 GEKCHHAOQHJKLV-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1c(C)cccc1C 408675342 HTMFYNJIXWIWIL-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2cccc(C)c2C)cc1 408696623 CQGPEDNUYCMBTQ-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1 408699062 RGGYQYFNORWZDO-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(F)cc2)cc1 408699887 WTBRWBYHHFZYTA-UHFFFAOYSA-N 450.901 5.686 0 40 JKAB O=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N(CCO)c1ccccc1 408735875 XTJASBFAPCZJAY-UHFFFAOYSA-N 460.537 5.995 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)c1 408750522 OICYHBHOCAOIPG-RTBURBONSA-N 479.627 5.324 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4)c(OC)c3)S2)cc1 408778101 AWHLRZNISDRQPV-OFCKJYIJSA-N 481.017 6.090 0 40 JKAB COc1ccc(-c2sc(NC(=O)C(c3ccccc3)c3ccccc3)nc2-c2ccccc2)cc1 408833984 KSLSBUYDUOTNLD-UHFFFAOYSA-N 476.601 7.256 0 40 JKAB Cc1ccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1 408930456 XJRANYSUBFHULL-MFKUBSTISA-N 486.593 5.866 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=N1 408991904 RLFHJFOAURVKMS-RUZDIDTESA-N 470.598 5.280 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)cc1 409003978 MZTDGQUDRMLUII-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc(Cl)c4)c(OC)c3)C(=O)O2)cc1 409009004 QMPMIOPSZDRSPP-BKUYFWCQSA-N 477.900 5.311 0 40 JKAB CCOc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc1Br 409016598 DVICLFYCKQPRAC-TVNQGELYSA-N 463.191 5.445 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2cccc(Cl)c2C)cc1 409028666 PVJSZCALMATUPP-UHFFFAOYSA-N 481.376 5.583 0 40 JKAB Cc1ccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)cc1C 409112324 LCMQPAOYCGFIMB-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB Fc1ccccc1COc1ccc(Br)cc1CNc1ccc(Oc2ccccc2)cc1 409115169 IXBMRKSQXZSACL-UHFFFAOYSA-N 478.361 7.572 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 409116146 UEFHBPLKEOGWON-UHFFFAOYSA-N 457.020 6.263 0 40 JKAB Cc1ccc(C)c(NCc2cc(Br)c(OCc3ccccc3F)c(Br)c2)c1 409116889 MLSIHPIERZKMFS-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB O=C(Nc1ccccc1C(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1 409178525 KQEVHVBYRYVIMC-AREMUKBSSA-N 469.924 6.373 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1O 409191239 DZYXTLPLTDIVKD-LZYBPNLTSA-N 454.729 5.448 0 40 JKAB NC(=O)C1CCN(C(=S)c2ccc(OCc3cccc4ccccc34)c(Br)c2)CC1 409206311 UDRUHFKYWNCXAL-UHFFFAOYSA-N 483.431 5.054 0 40 JKAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409358589 MAFRFCBVPJXZNQ-UHFFFAOYSA-N 492.432 5.134 0 40 JKAB O=C(CCC1CCC1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccncc3)C2)CC1 643568758 JYUBONAANRTXJJ-UHFFFAOYSA-N 489.704 5.878 0 40 JKAB CCCN1CCCCCCCN(C(=O)CC[C@H]2CCCO2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583156 JLNQLZFAQXGCDU-INOCPDNRSA-N 498.708 5.981 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C/c2cc(C(C)C)c(OC)cc2C)C(=O)O)o1 1526042629 WGJYRGHLZVRXCH-KEBDBYFISA-N 474.966 6.057 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cc(F)cc(F)c3)ccc2O1 2037872597 VIXLEWRIJHOZFT-MHZLTWQESA-N 499.941 5.210 0 40 JKAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(-c2ccccc2)cc1 829737 PWLMFNQYNPUZQZ-UHFFFAOYSA-N 460.530 5.327 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@@H](C)c4ccccc4)c(Cl)c3n2)cc1 848622 WFJSJYGXUZMORZ-AWEZNQCLSA-N 458.871 5.868 0 40 JKAB Cc1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(c2ccccc2)c2ccccc2)c1 1063483 OFLWIESYTKBVOM-GDLZYMKVSA-N 487.603 5.974 0 40 JKAB biogenic COc1ccc([C@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@]32c2ccccc2)cc1 1137217 UXUOYKZOFGFALT-WWDWLDGVSA-N 494.522 5.207 0 40 JKAB COc1ccc2cc(CN(Cc3cccs3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 1327526 OFODMTZIKBBCGG-UHFFFAOYSA-N 453.951 5.486 0 40 JKAB O=C(CSc1nc(CCc2ccccc2)nc2sc3c(c12)CCCC3)N1CCCCC1 1372104 FGTANRQDGZOENE-UHFFFAOYSA-N 451.661 5.460 0 40 JKAB COc1ccc(Nc2nc3nc(C(Cl)(Cl)Cl)nc4c(Cl)cc(Cl)c(n2)-n-3-4)cc1 1586038 SOHOZGMEVYOJHM-UHFFFAOYSA-N 478.554 5.486 0 40 JKAB Cc1ccccc1C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1959510 LDFHWOHZIXRSQJ-UHFFFAOYSA-N 458.819 6.660 0 40 JKAB biogenic CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 2093771 YERDBUQADBAMFG-RUZDIDTESA-N 499.563 6.159 0 40 JKAB biogenic C=Cc1ccc(COc2cc3oc(C)c(-c4ccc5c(c4)OCCO5)c(=O)c3cc2CC)cc1 2140492 XBILSJIEGUKARG-UHFFFAOYSA-N 454.522 6.324 0 40 JKAB biogenic CCOC(=O)c1cccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)c1 2246952 ZJJKZUXPPYGJKU-UHFFFAOYSA-N 473.330 5.575 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@H]1c1ccc(F)cc1 2251184 KTTQWHWXFAJFKK-PKTZIBPZSA-N 460.509 5.838 0 40 JKAB O=C(CCCCCNC(=O)OCc1ccccc1)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 2264403 RXGMYNNMGNTYSS-UHFFFAOYSA-N 497.975 5.717 0 40 JKAB Cc1ccc(-n2ncc3c(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)ncnc32)c(C)c1 2367477 ISIAMOSAINZZNX-UHFFFAOYSA-N 453.377 5.066 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)N1CN(CCC2=CCCCC2)c2nc3ccccc3nc21 2410930 FNRHBVTUHOKIPQ-UHFFFAOYSA-N 454.983 5.147 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2cccc(C)c2)cc1 2423304 JPDNXGZRMQYJIY-DQEYMECFSA-N 468.582 5.499 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2443419 VZNFZYOOIHBDHO-UHFFFAOYSA-N 492.486 7.595 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2ccc(OC)cc2)cc1 2451175 GWCBHNVAEDDPGE-UHFFFAOYSA-N 496.539 5.351 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1sc3ccccc3c1Cl)oc1ccccc12 2635771 ONEXUIGTLQYESR-ZDUSSCGKSA-N 479.941 6.647 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 2720918 JLAGVZVJMGUOOY-UHFFFAOYSA-N 478.936 5.390 0 40 JKAB O=c1c2ccccc2nc(SCc2cn3cc(Br)ccc3n2)n1-c1ccc(F)cc1 3235435 CCLNULMIKNZZKM-UHFFFAOYSA-N 481.350 5.227 0 40 JKAB Cc1cc(Br)cc(Cl)c1OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3274579 VFERHSGSOYTUDU-UHFFFAOYSA-N 486.815 5.195 0 40 JKAB CCOc1ccc(OCCSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2C(C)C)cc1 3284083 VMYXZONFPTZSIF-UHFFFAOYSA-N 489.641 6.636 0 40 JKAB COc1ccccc1O[C@H](C)C(=O)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3655462 QMPLNVBBTZQQPU-OAHLLOKOSA-N 494.341 5.841 0 40 JKAB COc1ccc(-c2c3c(nc4sc(C(=O)NCCc5ccccc5)c(N)c24)CC(C)(C)CC3=O)cc1 3672703 AOVZMXSDMCUTMS-UHFFFAOYSA-N 499.636 5.682 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 3764359 FRRISKRGILPMHM-IFRROFPPSA-N 475.856 5.843 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1 3764490 PMHFMTKILGIBQG-UHFFFAOYSA-N 465.361 7.782 0 40 JKAB CCN(CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1C 6078282 LCDBEDCGHFPHKC-UHFFFAOYSA-N 464.679 5.303 0 40 JKAB CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1cccc(Cl)c1 6510988 AFZODIMDBGLTEO-UHFFFAOYSA-N 466.368 5.956 0 40 JKAB COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 6924995 ZJCBLQIKJKIYSO-ZJSXRUAMSA-N 453.325 5.755 0 40 JKAB O=C(Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21)Nc1ccc(F)c(Cl)c1 8590603 HMWITZDLXJGHIO-UHFFFAOYSA-N 491.371 5.700 0 40 JKAB CC(C)(C)[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc5ccccc5c4)c4ccccc43)c2C1 8765748 YBJZUFNWOQZLDP-OAQYLSRUSA-N 483.633 7.691 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OCC 8868363 QDJGMVNFSPWEDF-DEOSSOPVSA-N 459.498 5.237 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@@H](C)Oc3ccccc3F)o2)c(C)n1Cc1cccs1 8899264 SWIDNXYDQXCEAI-MRXNPFEDSA-N 471.579 5.852 0 40 JKAB CCOC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@H]1c1ccc(OC(=O)c2ccc(C)cc2)cc1 9110388 BFBNQLJSXPZVQI-VWLOTQADSA-N 479.532 5.921 0 40 JKAB Cc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)n1C 9129474 MYADFZNMCZRWKL-LJQANCHMSA-N 458.587 5.489 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(Cl)cc2)c1 9233106 DSFQVXHONNKEMS-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C(=O)c3ccc(C)cc3)c3ccc(C)cc3)o2)c(OC)c1 9254784 YCKDQPCFRWNDDJ-XMMPIXPASA-N 460.555 6.087 0 40 JKAB CCCOc1ccc(Br)cc1[C@H]1NC(S)=NC(C)=C1C(=O)Nc1ccccc1 9304757 WXIYDBXLZFUBKG-LJQANCHMSA-N 460.397 5.081 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1Cc1ccccc1)N(C)C 9375771 NZANSSNTTSYISE-IBGZPJMESA-N 478.449 5.377 0 40 JKAB CCCn1cc(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(C)cc2)c2ccccc21 9391789 CNFMKYUPPSIOOS-MUUNZHRXSA-N 497.664 6.838 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccc2c(c1)CCCC2 9414428 VLAGNZZPKRAICI-FQEVSTJZSA-N 483.641 5.237 0 40 JKAB COc1ccc(-c2cc(OC(=O)COc3ccc(Cl)c(C)c3)cc3sc(=O)oc23)cc1 9430713 INIDUGKUXHZIJE-UHFFFAOYSA-N 456.903 5.476 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)Nc1cccc2ccccc12 9497201 DADPQILDRFJPSU-UHFFFAOYSA-N 474.973 6.124 0 40 JKAB CCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)s1)C1CC1 9577923 WVWXQWWUOBUFHX-OAHLLOKOSA-N 498.678 5.046 0 40 JKAB Cc1cc(C)c(Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3c4c(sc32)CCCCC4)c(C)c1 9615468 VJLMTNOVYYSMQU-UHFFFAOYSA-N 472.654 6.073 0 40 JKAB CC[C@H](C)c1ccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)cc1 9659475 YCCIDZCZTKTHCS-SFHVURJKSA-N 474.626 6.502 0 40 JKAB COc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2C)cc(OC)c1 9670755 VXXBFPDVIFFXPD-UHFFFAOYSA-N 495.992 5.039 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3Cl)nn2[C@@H]1c1cccs1 9731896 CXLIDZUHVJOTNM-OAQYLSRUSA-N 477.977 5.596 0 40 JKAB Cc1ccc(-n2c(C)nnc2SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 9798880 MIOUMVBZGWDVQQ-UHFFFAOYSA-N 492.626 5.042 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3cccc(C)c3)cc2)n2ncnc2N1 9906841 LBGUPRYUEJUJGJ-VWLOTQADSA-N 451.530 5.093 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(OCc3ccc(F)cc3)cc2)n2ncnc2N1 9907082 AIXYJBAFVOKDDI-RUZDIDTESA-N 469.520 5.232 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2C[C@H](C)N(C(=O)C3CC3)c3ccccc32)cc1 10153232 IDJSSKPYYMULNR-FNZWTVRRSA-N 460.599 5.467 0 40 JKAB CN(Cc1ccccc1)C(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10433873 BKNXNPVFPLSDEO-UHFFFAOYSA-N 477.413 5.232 0 40 JKAB O=C(Nc1ccc(OCCOc2ccccc2)cc1)c1ccccc1OCCc1ccccc1 10508584 IIXPTFNYIDZEFE-UHFFFAOYSA-N 453.538 6.018 0 40 JKAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(C(F)(F)F)cc1 11119109 YDGBWOWZELNGFU-UHFFFAOYSA-N 460.477 5.082 0 40 JKAB C[C@@H]1Cc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)n(Cc3ccccc3)c(=O)c2S1 11726566 CLWBHQDOMGPENK-CQSZACIVSA-N 491.560 5.078 0 40 JKAB Cc1cc(C)cc(OCCn2c([C@H]3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)c1 12062201 WZPREPZFUWNQLV-QFIPXVFZSA-N 457.549 5.387 0 40 JKAB O=C1/C(=C\Nc2ccc(N3CCOCC3)cc2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 12524416 QBMOTCJMPZNFRD-ULJHMMPZSA-N 493.485 5.182 0 40 JKAB Clc1ccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)c3c4c(sc3n2)CCC4)cc1 12530878 FXVHPSJIIFQUHW-UHFFFAOYSA-N 475.061 6.577 0 40 JKAB C[C@@H](Cc1cccs1)N(Cc1ccccc1)C(=O)c1cc(-c2cccs2)nc2ccccc12 12540840 XANPKGWKNXUKKN-FQEVSTJZSA-N 468.647 7.298 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)CSc1ccc2ccccc2c1Br 12587191 BENQZTNUUFFMNI-GJZGRUSLSA-N 450.398 5.027 0 40 JKAB COc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)n2)cc1 12687812 YZURFXQPECBZHD-RYUDHWBXSA-N 451.379 5.145 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN[C@@H](C)c2cccc3ccccc23)cc1 12915595 CEEUZCRAUSKIQT-IBGZPJMESA-N 453.542 5.390 0 40 JKAB COc1ccc(-c2nn(CN3CCc4cc(OC)c(OC)cc4[C@H]3c3ccccc3)c(=S)o2)cc1 13072848 GGBOLMUFLUQDRV-RUZDIDTESA-N 489.597 5.504 0 40 JKAB CCOc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc(Cl)c1OCC(=O)N(C)C 13074950 SWSMOVXBYKSOLN-SFQUDFHCSA-N 494.975 5.329 0 40 JKAB CSc1ccccc1NC(=O)CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1 13450348 NAUXKRMDNAGBDC-UHFFFAOYSA-N 453.511 5.988 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13494666 VGBZFICPBNCZBA-DEOSSOPVSA-N 456.594 5.092 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)Cc1cccs1)c1cccc(C(F)(F)F)c1 13497657 AJVMNRXAQLHKMD-JOCHJYFZSA-N 492.588 6.204 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2c(C)cccc2C)c1 13497993 LDSISIIGZOMSSU-HHHXNRCGSA-N 476.642 5.749 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500697 RBOTWVICMQLJEL-QHCPKHFHSA-N 458.610 5.122 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500740 VGLSRMLGCULHNZ-JOCHJYFZSA-N 462.598 5.023 0 40 JKAB COc1cccc(OC)c1C(=O)NCCNc1nc(C2CCCCC2)nc2sc3c(c12)CCCC3 13510209 TUPHCPFDZOIRSF-UHFFFAOYSA-N 494.661 5.477 0 40 JKAB O=C(NCc1ccco1)/C(=C/c1ccc(Sc2nc3ccccc3o2)o1)NC(=O)c1ccccc1 13574877 OSYJAEQMSYQYNR-QNGOZBTKSA-N 485.521 5.252 0 40 JKAB Cc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)c(C)c1 13618817 IDCLYNCBBYUBNB-UHFFFAOYSA-N 452.598 6.598 0 40 JKAB Cc1ccccc1OCc1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@H]3c1ccccc1 13776305 DRDFPPKIDCTTSE-AREMUKBSSA-N 470.532 6.451 0 40 JKAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/c1nc2cc(-c3ccccc3)ccc2o1 14093523 RNNHMTAQDVWDLR-XSFOEPMVSA-N 453.951 5.183 0 40 JKAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)NC[C@@H](c1cccs1)N1CCOCC1 14168099 IXOKCLSYSDSGQH-DEOSSOPVSA-N 477.605 5.158 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)c1 14270543 UQOASFZQBQFUQG-UHFFFAOYSA-N 450.951 5.409 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1 14275470 KMLUCVFCYXVFBK-UHFFFAOYSA-N 494.576 5.904 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2Cl)CC1 14279296 JEBUTLVVTLESCA-UHFFFAOYSA-N 486.399 5.954 0 40 JKAB CC(C)(C)c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 15049573 ZCLUNTYSYRZZEZ-WQRHYEAKSA-N 462.493 5.678 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1OC 15224687 AFAJSZSLEGCXRS-HYBUGGRVSA-N 499.792 6.362 0 40 JKAB CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1ccccc1Sc1ccc(Cl)cc1)C(=O)C2 15913362 DYSBQIKMDLUQGL-NYHFZMIOSA-N 450.025 5.628 0 40 JKAB CCCNCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1OC)CC[C@@H](C(C)(C)C)C2 15946027 YKOXYHMSYBJYGV-MRXNPFEDSA-N 487.666 5.107 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccco4)c(OC)c2)N3)C1 15946246 DRDDXOWKHJZZKN-WAIKUNEKSA-N 494.613 6.539 0 40 JKAB O=C(NC(=S)Nc1cccc2ccccc12)c1cc(I)ccc1Cl 16545035 FJBXTGRWBTUEPK-UHFFFAOYSA-N 466.731 5.225 0 40 JKAB CCOc1cc(CNCc2ccccc2Cl)cc(Br)c1OCc1ccccc1Cl 16688676 QXZMMUDBPTVGPT-UHFFFAOYSA-N 495.244 7.023 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1OC 16753514 ZRTVUUMIYHHYOU-RUZDIDTESA-N 470.525 5.121 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2-c2ccc(Cl)cc2)c1 16789116 QFDRCMOZBPXVTP-UHFFFAOYSA-N 486.931 5.605 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3OC)CC2=O)cc1 16902517 ZDYJFRFOLFASRS-HXUWFJFHSA-N 471.557 5.043 0 40 JKAB CCOc1cc(C(=O)Nc2cc(-c3cn4cccnc4n3)ccc2C)cc(OCC)c1OCC 17307105 DJTKUCXMEDEVNI-UHFFFAOYSA-N 460.534 5.153 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CN2CCc3ccccc32)cc1 20106283 CHOCUFOSMUVPJU-UHFFFAOYSA-N 450.607 6.794 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 20456953 LPODYQJVTIOJHX-PPHZAIPVSA-N 460.599 5.351 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2C)c(C)c1 20489178 MQQCSUNIVNLODD-GDLZYMKVSA-N 498.648 6.240 0 40 JKAB O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1 20494886 MIJLRWWICJZOLH-JZTLMNBPSA-N 489.314 5.682 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(F)c(Cl)c5)o4)cc3n2)cc1 20610630 FHHXIUFMPRPOHV-UHFFFAOYSA-N 474.923 6.849 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(F)c(Cl)c5)o4)cc3n2)cc1 20611230 KTDWHAPLMQCGFK-UHFFFAOYSA-N 474.923 6.596 0 40 JKAB Cc1ccc(N2CCN([C@H](C(=O)O)c3c[nH]c4ccc(OCc5ccccc5)cc34)CC2)c(C)c1 20728594 CRWVOJOMRYAMGI-NDEPHWFRSA-N 469.585 5.312 0 40 JKAB CCc1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 22276417 VQRSYIBPEZRVKG-UHFFFAOYSA-N 487.419 5.154 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(C)c4)cc3n2)cc1 22564596 UHJZOWQZYNEJKC-UHFFFAOYSA-N 457.603 5.507 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)OCc1ccc(-c2cccc(Cl)c2Cl)o1 22566453 NTNGCKHNSRNFSD-UHFFFAOYSA-N 459.369 7.423 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(OCC)cc2)cc1 22708019 VWACAJOXPCJTBP-UHFFFAOYSA-N 472.368 6.416 0 40 JKAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1cccc(C(=O)N2CCCC2)c1 23151645 YTHGNZDXPLCGKN-UHFFFAOYSA-N 464.363 5.308 0 40 JKAB CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O)C(c1ccccc1)c1ccccc1 24754988 AWHSUEZCVVTUGD-AREMUKBSSA-N 496.394 5.008 0 40 JKAB CCOc1ccccc1NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209123 MPKZWAWRMTUGEO-UHFFFAOYSA-N 484.574 5.517 0 40 JKAB COc1cc2sc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)nc2cc1Cl 32126878 LXQYTNPOJCQTRI-UHFFFAOYSA-N 462.914 5.984 0 40 JKAB CCSCn1nnc(-c2ccc(Br)cc2)c1C(=O)Nc1cccc(Cl)c1 32611874 FEXOQGMXQPUICG-UHFFFAOYSA-N 451.777 5.324 0 40 JKAB Cc1ccc(C(=O)CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2CCC(C)C)c(C)c1 32944587 VSKIBXOJXPCYRU-UHFFFAOYSA-N 479.646 5.173 0 40 JKAB Cc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccccc2)cc1C 33058308 RKJSWNZAZYCDDK-UHFFFAOYSA-N 462.596 5.755 0 40 JKAB Cc1cccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCCC4)ccc3n2)c1C 33087660 KBHDXMBACPDWFI-UHFFFAOYSA-N 483.659 5.065 0 40 JKAB COc1ccc(-c2noc(-c3cc(N4CCN(c5ccccc5Cl)CC4)nc4ccccc34)n2)cc1 33140364 LKFWVQBUOIIZRJ-UHFFFAOYSA-N 497.986 5.940 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCc1ccccc1 33507412 IIWHHJCKEFQGOB-OEAKJJBVSA-N 493.537 5.280 0 40 JKAB CC1(C)COc2c(-c3ccccc3)nc3sc4c(=O)n(N)c(-c5ccccc5)nc4c3c2C1 39321607 JFIQNNLVWJQDOX-UHFFFAOYSA-N 454.555 5.015 0 40 JKAB Cc1cccnc1NC(=O)C1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CC[C@@H](C)C4)CC1 40149378 KUYACAAKJBSVQC-QGZVFWFLSA-N 498.656 5.437 0 40 JKAB O=C(Nc1sc2c(c1C(=O)OCc1coc(-c3ccccc3)n1)CCCC2)c1cccnc1 40150416 LCYCXTNVKAVHGF-UHFFFAOYSA-N 459.527 5.286 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)cc1 40485526 RZAMISPMVFQVMF-JOCHJYFZSA-N 468.322 5.650 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 44792059 QPYSKGSFGJILPW-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 44900253 TVXOIJLYHYOXHY-SANMLTNESA-N 494.657 5.938 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(C)c1 44900844 JEOTWVMCYGITIB-MSOLQXFVSA-N 483.461 5.029 0 40 JKAB Cc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccc(Cl)c(Cl)c1 45890497 KTVPZVPYWIKNJC-UHFFFAOYSA-N 466.988 5.970 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2s1 59294435 SOGDHHLOTNMHBG-UHFFFAOYSA-N 470.348 5.920 0 40 JKAB O=C(Nc1ccc(Br)cc1Br)c1ccc(CN2CCSCC2)cc1 62606652 ZMXQYWWTJGZTOC-UHFFFAOYSA-N 470.230 5.013 0 40 JKAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1 62625950 TXPSCYBQJHNQNN-HFZDXXHNSA-N 499.533 5.148 0 40 JKAB COc1cccc(NC(=O)Nc2ccc(Cn3cnc(-c4nc(-c5cccc(C)c5)no4)c3)cc2)c1 64859662 JYVGSDWGLXFHFU-UHFFFAOYSA-N 480.528 5.609 0 40 JKAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(Cl)cc5)oc4C)ccn3n2)cc1 64977360 YKMHUGJJZFQOHS-UHFFFAOYSA-N 488.975 6.007 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4cccc(C(F)(F)F)c4)nccn3n2)cc1C 67289643 HLSVXHPYPGGJIZ-UHFFFAOYSA-N 456.493 5.763 0 40 JKAB COc1ccc([C@H](CC(=O)NCc2ccccc2)c2c[nH]c3cccc(OC)c23)c(OC)c1OC 85875325 UVHPCXBQJKRXMR-FQEVSTJZSA-N 474.557 5.041 0 40 JKAB biogenic COc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccc(OC)c(OC)c3)C2)c(OC)c1 95945338 SABQRDCXTNEEHR-QFIPXVFZSA-N 480.948 5.366 0 40 JKAB COc1ccc(OC)c(C(=O)COc2ccc3occ(-c4cc(OC)c(OC)c(OC)c4)c3c2)c1 96116505 WKBIWROHGXGHRD-UHFFFAOYSA-N 478.497 5.405 0 40 JKAB biogenic Cc1c(-c2nnc3sc(-c4cccc(I)c4)nn23)oc2ccccc12 96194134 PEEMMDBBFBNZEB-UHFFFAOYSA-N 458.284 5.179 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 100145072 JXSVIVRDWWRQRT-SYHACYDZSA-N 488.709 5.033 0 40 JKAB Cc1ccccc1C1[C@H]2C(Cl)(Cl)[C@]2(c2ccccc2)O[C@]2(c3ccccc3)[C@@H]1C2(Cl)Cl 100558475 YHVRYBGHWQMKOI-MOUTVQLLSA-N 490.257 7.507 0 40 JKAB Cc1c(C)c2ccc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)c(C)c2oc1=O 100765566 WAWWVADOXYXALS-GRGXKFILSA-N 477.557 5.356 0 40 JKAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Nc5nc(CN6CCCC6)cs5)(C4)C2)C3)cc1 100790239 ZMYNCXSQALAOMX-JKRLWXMKSA-N 451.636 5.224 0 40 JKAB Cc1cc(O)c(C(C)C)cc1NC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2 100891806 NFBXOXWUYBCCEM-MTPGRUBUSA-N 473.415 5.112 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1cccc(F)c1 102765029 BTMFSNWJQHGSAJ-HBMCJLEFSA-N 457.288 5.184 0 40 JKAB O=C1CS[C@@]2(C(=O)N(CN3CC[C@H](c4ccccc4)C3)c3ccccc32)N1c1ccc(Cl)cc1 103027163 KMYPEBMEKUQHKI-DCFHFQCYSA-N 490.028 5.066 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2)Nc1ccccc1 103081639 HVKGLNNNMGOXSE-RGEXLXHISA-N 478.504 5.246 0 40 JKAB COC(=O)c1ccc([C@@H]2C3=C(O)C[C@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 104082967 NWKWMMKIBJZEKK-RNWIMVQKSA-N 480.564 6.352 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O)N1CCCC1 106769814 OKWNCCCXHKBLMN-QQXSKIMKSA-N 495.604 5.502 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222584195 BGJLOJARXYPHBF-MUUNZHRXSA-N 472.629 5.095 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1OCC 222776099 PYWFCDFBJJFMRZ-OAQYLSRUSA-N 468.638 5.057 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 223316553 VINYEPWEKAQHKC-DEOSSOPVSA-N 487.402 5.451 0 40 JKAB CC(C)OCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223358686 COQZDNXFXKFNDC-LJAQVGFWSA-N 472.629 5.321 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccccc1 223406048 IMNQGIDGQOCUOF-QFIPXVFZSA-N 480.630 5.083 0 40 JKAB CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 223525571 PLURXPMPZJYBOM-SANMLTNESA-N 480.992 5.024 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 223901045 SLTKICFHQRAWAH-JOCHJYFZSA-N 481.489 5.950 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)oc2ccccc23)ccc1C 223940937 ZQNAFEAEDOLCHP-UHFFFAOYSA-N 470.550 6.256 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 224239333 MDAUAFRZLFHHAT-VWLOTQADSA-N 464.650 5.538 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224355234 SOVDHNMSIPDYIQ-HXUWFJFHSA-N 471.425 5.309 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224412227 KEADTHYQKNNCRY-DQEYMECFSA-N 459.546 6.057 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224424019 RBSOQURUFHFEAF-HHHXNRCGSA-N 474.620 5.540 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1c1ccc(Br)cc1 224503622 MAGOLPBTTUCPDN-GOTSBHOMSA-N 481.463 6.328 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 224618086 KTNVINFGTDWUGF-PKTZIBPZSA-N 482.392 6.531 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1cccc2ccccc12 224628849 ISWXUYLJVNCSPV-UHFFFAOYSA-N 480.391 7.054 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)c(OC)c1 224823312 AXOWXBKSLDJPMD-DQEYMECFSA-N 462.619 5.583 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)c1 224846278 SCZVQTDQQJWYMM-RPBOFIJWSA-N 456.571 5.067 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 224877792 DCJFFYGQDKSSTO-SFHVURJKSA-N 493.500 6.093 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 225157277 PHIOZILMANVMMJ-SJORKVTESA-N 495.845 5.122 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1NC(C)=O 225315109 JYKMMWDSGGXTAQ-SXOMAYOGSA-N 497.624 5.325 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 225332424 GDVNVIONRUYWOG-MSOLQXFVSA-N 465.421 5.484 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1)c1ccccc1 225583634 ICCZVQNHYFKNHC-SANMLTNESA-N 450.985 5.905 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225660519 FQABOAGHLKWXOS-SKCUWOTOSA-N 474.620 6.070 0 40 JKAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1 225844744 PLNCOVNWTWNWAW-UAPYWLNTSA-N 476.598 5.255 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 225848969 LOQLDHMZSDTIFP-UHFFFAOYSA-N 486.618 5.842 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225937809 VADLBSHBAXXLAG-RTBURBONSA-N 487.117 5.479 0 40 JKAB C[C@@H](NC(=S)Nc1nc(N2CCCCC2)cc(N2CCc3ccccc3C2)n1)c1ccccc1 225958235 QJFUWGKMZQOUPE-HXUWFJFHSA-N 472.662 5.077 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(Cl)cc(Sc2ncccn2)n1 225981957 AUSWQQHOQVDKDJ-UHFFFAOYSA-N 491.473 5.523 0 40 JKAB Cc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991279 JEPYQAYBXKYQGL-UHFFFAOYSA-N 475.637 5.633 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC=C2C3=CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]21C 253609200 GYUGTSINMCTVDX-OYTOYGDQSA-N 488.756 9.174 0 40 JKAB COCC(=O)N1CCC2(CC1)CN(Cc1ccc(-c3ccccc3)cc1)C[C@@H]2c1ccccc1 257220198 DJYKVELULZPMEU-MUUNZHRXSA-N 454.614 5.208 0 40 JKAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)CCCN2CCCCCC2)n1 257248621 JEMIRYCMQCKIAE-JOCHJYFZSA-N 489.586 5.454 0 40 JKAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OC)n(CCc2ccccc2)n1 257286702 PMRAGHWZQICJAY-UHFFFAOYSA-N 470.569 5.884 0 40 JKAB CC(C)c1ncc(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)cn1 257289824 QAIPGTJQCBIPEF-UHFFFAOYSA-N 486.660 5.310 0 40 JKAB Cc1c(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cncc4ccccc24)C3)cccc1N1CCOCC1 257319785 VUALHJJQTWHZMC-DQEYMECFSA-N 455.602 5.006 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1[C@H]2CC[C@H]1CC(Cc1cnc3ccccc3c1)C2 257336573 YPAUZKDMUZMMLT-ZEQRLZLVSA-N 450.542 5.443 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1 408559318 WMOOGVUINRNEQT-MRXNPFEDSA-N 458.967 5.031 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(C)cc3C)cc2)c1 408661746 CHRYPRMWAAVWPP-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)cc2)cc(C)c1Br 408667787 RBUVLWXPYXGVAV-UHFFFAOYSA-N 481.774 5.010 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nc1-c1ccccc1 408693841 FVGHCDCLZNYUPK-UHFFFAOYSA-N 480.955 6.941 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c(C)c1 408694815 IAMQBIWGUVDDRQ-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3ccc(Br)cc3)n2)cc1 408697212 GCRBPFUPBRQYEP-UHFFFAOYSA-N 461.363 5.820 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cc(Cl)ccc3C)nn2-c2ccc(Cl)c(Cl)c2)cc1 408698205 MDMPVYBWIBYNHZ-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3)n2)cc1 408699545 UQQHGBMTGYIMCE-UHFFFAOYSA-N 461.363 5.820 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C1\N=C(c2cccc(Cl)c2)OC1=O 408718468 ZAIXNLSICKHJRG-AUWJEWJLSA-N 471.532 5.218 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)[C@@H]1CSCN1C(=O)OCc1ccccc1 408739141 YISAMRNCETZZBE-IBGZPJMESA-N 463.397 5.223 0 40 JKAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1 408748472 ATBJIHSXXSXJFC-GJZGRUSLSA-N 495.453 6.725 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccc(F)cc3)C2=O)cc1C 408928795 JXNLIZAIVSMONW-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1Cl 408933537 AQPFONHYBJAFGT-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB COc1ccc(N(C)C(=O)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1 408977090 CXUJUJCHKCSOJT-UHFFFAOYSA-N 472.595 6.764 0 40 JKAB Cc1ccc(COc2ccc([C@@H]3Nc4c(C(=O)O)cccc4[C@@H]4c5ccccc5C[C@@H]43)cc2)cc1 408995723 MZBOSMXKXDYFMN-AWCRTANDSA-N 461.561 6.743 0 40 JKAB COc1ccc2ccc(OC)c(/C=C3\SC(=O)N(CCOc4ccc(F)cc4)C3=O)c2c1 409050820 ALYRRDVNMBIIBN-HMAPJEAMSA-N 453.491 5.111 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 409093483 ZTZQMOKKFKWOFI-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB CCCc1sc2nc(SCC(=O)c3ccccc3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409109935 OEARBBBROODKLG-UHFFFAOYSA-N 464.612 5.692 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccccc1F 409111056 AKUJILZKHGSDJL-UHFFFAOYSA-N 463.936 7.471 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3ccccc32)cc(Br)c1OCc1ccccc1F 409122148 ZUEYMWJEGJMGRA-WQRHYEAKSA-N 468.322 6.059 0 40 JKAB Cc1ccc(COc2ccccc2C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 409149440 GGKNACPLVNPREV-QHCPKHFHSA-N 451.975 6.034 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409172974 JXTZQTKYZKIUOQ-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409180954 ZPZFZIVRPZHGCC-RZVVXSKCSA-N 491.635 6.471 0 40 JKAB Cc1sc(NC(=O)COC(=O)c2cc(-c3ccc(C=O)o3)ccc2Cl)nc1-c1ccccc1 409181140 XQFATMSSHGPTCN-UHFFFAOYSA-N 480.929 5.640 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl 409190199 MNKVGNUOEHOCEK-CXUHLZMHSA-N 486.760 5.830 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(F)c(Cl)c2)cc1)c1ccccc1 409233025 UFFZFWUAFNZUOM-INIZCTEOSA-N 460.958 5.090 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c2ccccc12 409236679 GEIOYJSODDKYEB-CIAFOILYSA-N 450.491 5.053 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OCc3ccc(F)cc3)C2=O)c1 409246534 CMKBIMCHIAMURF-LPYMAVHISA-N 495.348 5.569 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(Cl)c4)C3=O)cc2)cc1 409248628 HKWPLAZOQXQPEZ-XKZIYDEJSA-N 495.025 6.475 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OCC(C)C 409357300 PTUPPHGYYVXYRW-FBHDLOMBSA-N 488.993 5.367 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1c(C)cc(C)cc1C 409369349 BGYQCCKERBBTCR-VWLOTQADSA-N 491.613 5.397 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1Sc1ccccc1 409410569 ODIQCKVDIQYVNV-UHFFFAOYSA-N 492.597 5.811 0 40 JKAB CCCc1nc(COc2cccc(Br)c2)c(C(=O)O)cc1-c1cccc(Cl)c1 585265605 UVOBOIPZAROBBB-UHFFFAOYSA-N 460.755 6.394 0 40 JKAB Cc1cc(OCCCc2nc(-c3ccc(Cl)cc3OC(C)C)ccc2C(=O)O)cc(C)c1Cl 585265896 UJKUHZGOMVQQRG-UHFFFAOYSA-N 488.411 7.169 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CC[C@@](C)(Cc2ccc(Cl)cc2)O3)cc1 585267342 KNXDXAYCXLRGKA-NDEPHWFRSA-N 477.988 5.702 0 40 JKAB COc1ccc(CNC(=O)c2ccc3c(c2)CN(CC(C)C)CCCCCCCN3C(C)=O)cc1 643573590 RVTPTPJRIJVDFD-UHFFFAOYSA-N 479.665 5.400 0 40 JKAB COc1ccc(-c2ccc3c(c2)CN(C2CCOCC2)CCCCCCCN3C(C)=O)cc1OC 643577940 KFUULODRPKBTBA-UHFFFAOYSA-N 480.649 5.669 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C(C)C)COc2ccccc2C1=O 643583996 HJBYRCFLJVYCSB-RUZDIDTESA-N 485.068 5.851 0 40 JKAB COCCN1CCCCCN(C(=O)Cc2ccc(C)cc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643584073 LAAWCCOIEPHNBS-SANMLTNESA-N 494.676 5.132 0 40 JKAB O=C(COc1cccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)c1)Nc1ccc(F)cc1 637794 PLBXCOFPEMLMLH-HHHXNRCGSA-N 485.490 5.753 0 40 JKAB O=C(Nc1cnc2ccccc2c1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 677214 BNRTUXRZBNFAMB-UHFFFAOYSA-N 467.838 5.869 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(OC)c2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 778417 WLOSIFBUGCJUMB-UHFFFAOYSA-N 458.923 5.010 0 40 JKAB CC(C)(C)n1nnnc1[C@H](c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1cccs1 1338685 JDMUUJCZFGDJFY-QFIPXVFZSA-N 452.027 5.935 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4)Nc1ccccc1Cl 1376586 ROTPKMXHSZOZJV-UHFFFAOYSA-N 470.023 5.479 0 40 JKAB COc1ccc(CN2C(=S)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 1440560 VNLUQIGVLSNABI-JOCHJYFZSA-N 497.979 5.019 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)c(C)c2)sc2c1CC[C@@H](C(C)(C)C)C2 1916562 CAMZKRVOTHHCOV-CQSZACIVSA-N 450.000 5.665 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cc1 2051097 ITWIMBRIHBZWJP-UHFFFAOYSA-N 482.030 5.629 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3cc(Br)ccc3n2)cc1 2079230 ZWOAGBLCKXIJSJ-UHFFFAOYSA-N 490.353 6.021 0 40 JKAB CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3cccc(Cl)c3)CC(=O)N21 2111516 YUHQYGXZNXYCBW-CUBQBAPOSA-N 499.998 5.105 0 40 JKAB biogenic O=C(COc1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1)N1CCCCC1 2234509 SHPDHXRAGOMOGN-UHFFFAOYSA-N 472.976 6.085 0 40 JKAB Cc1ccc(C)c(-n2c(N)c(C(=O)NCc3ccccc3Cl)c3nc4ccccc4nc32)c1 2249541 MOSZVDZNEDOEHD-UHFFFAOYSA-N 455.949 5.356 0 40 JKAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl 2265555 CGLLARUDBOKDLO-IBGZPJMESA-N 457.910 5.145 0 40 JKAB CN(C)c1ccc([P@@](=O)(OCc2ccccc2)[C@H](O)c2ccc(Cl)cc2Cl)cc1 2380164 FXJXHRFXWLVXFH-PZGXJGMVSA-N 450.302 5.871 0 40 JKAB Oc1c(Cl)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1Cl 2561346 UTXYWXPNUCOENT-UHFFFAOYSA-O 469.391 7.977 0 40 JKAB COc1cc(CC(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)cc(OC)c1OC 2629111 OOJPRLZXSPMNLV-UHFFFAOYSA-N 450.516 5.296 0 40 JKAB CC(C)c1ccc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccccc2)cc1 2715983 KOBWUEMTVHNQSL-UHFFFAOYSA-N 494.613 6.400 0 40 JKAB O=C(Nc1ccc(OC(F)F)c(Cl)c1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 2792304 NPICVPXSPAOLRH-WFSAKUOBSA-N 457.308 5.121 0 40 JKAB Cc1ccccc1OCC(=O)Oc1cccc2c(OC(=O)COc3ccccc3C)cccc12 3014527 YKRQDWNSHXZHJW-UHFFFAOYSA-N 456.494 5.425 0 40 JKAB CCCCC[C@H](CC)n1c(NC(=O)c2cccs2)c(C(=O)OCC)c2nc3ccccc3nc21 3205326 ITYCWMJDRBIWDF-KRWDZBQOSA-N 478.618 6.606 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3nc4ccccc4s3)c3ccccc3n2)cc1OC 3248851 CITPXVMPZNVUCZ-UHFFFAOYSA-N 499.548 5.324 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccc(Cl)cc1 3299593 PYQWODDMIXYPOD-UHFFFAOYSA-N 476.989 5.278 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)N(Cc2ccccc2)C(C)(C)C)nnc1-c1cccnc1 3352176 YXOZONJIHJLDMS-UHFFFAOYSA-N 499.684 6.372 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1Cl)N1C(=N2)C(O)=Nc2ccccc21 3436526 QHIPYBYALNFJAC-JOCHJYFZSA-N 474.351 6.729 0 40 JKAB O=C(Oc1cc(Cl)cc(Cl)c1)c1ccc(C(=O)Oc2cc(Cl)cc(Cl)c2)cc1 3848666 GCSNTBUYULEZHM-UHFFFAOYSA-N 456.108 6.739 0 40 JKAB biogenic CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)c1C 8438405 AIBSDPPHPFLXOD-UHFFFAOYSA-N 478.614 7.108 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccc(Cl)cc1C(F)(F)F 8640510 HGLGOVHCVHFBNJ-UHFFFAOYSA-N 473.929 5.266 0 40 JKAB Cc1cc(C)cc(N2C(=O)N(Cc3ccc(Br)cc3)c3ccccc3S2(=O)=O)c1 8757052 VORMVHPMGFLZQV-UHFFFAOYSA-N 471.376 5.401 0 40 JKAB O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 8782791 UATSORGDFWLUQU-DZGCQCFKSA-N 498.958 5.551 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1cccc(OCc2ccccc2)c1 8832225 QGQGXWNRTKFLGL-UHFFFAOYSA-N 452.489 5.699 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccc1C)=C(C)N2 8843521 JLJFXOFDZXWMHL-GOSISDBHSA-N 459.497 5.255 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1cccc2c(Cl)cccc12 8898931 GWESKFHWAPZZRQ-UHFFFAOYSA-N 483.807 8.329 0 40 JKAB COc1c(C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc2ccccc2c1Br 8900843 KAQQGMRRTSRJIA-UHFFFAOYSA-N 489.369 6.424 0 40 JKAB COc1ccc(CN2C(=O)N(C3CCCCC3)[C@@H](N(O)C(=O)NC3CCCCC3)C2(C)C)cc1 8926399 QJRVIBKWAGVYCJ-QHCPKHFHSA-N 472.630 5.104 0 40 JKAB Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(F)cc2)C3=O)cc1 9243559 GMWAYUQWUXZHHN-HSZRJFAPSA-N 452.316 6.581 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccc(Cl)cc2)cc1 9308964 IVALWAMLEWBFED-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCc1nnc(-c2ccccc2)o1 9350461 OFLHMRGKGPUVLR-UHFFFAOYSA-N 499.596 5.513 0 40 JKAB FC(F)(F)c1cccc(CSc2cn(Cc3ccc(Br)cc3)c3ccccc23)c1 9391703 XFBIFIOBXMYQFQ-UHFFFAOYSA-N 476.361 7.763 0 40 JKAB COc1cc(C(=O)Oc2cc(-c3ccc(C)cc3)c3oc(=O)sc3c2)cc(OC)c1OC 9408847 QYIMNCZYIXUDFJ-UHFFFAOYSA-N 452.484 5.075 0 40 JKAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 9447895 RYBQNKSSZWEZGG-OAQYLSRUSA-N 483.948 5.326 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](Sc1nnc(-c2ccc(OC)cc2)o1)c1ccccc1 9463510 RAZOYUKYSMQCTM-JOCHJYFZSA-N 461.543 5.616 0 40 JKAB COc1ccc(C(=O)[C@@H](Sc2nnc(C)n2-c2cccc(C)c2)c2ccc(OC)cc2)cc1 9492644 VRJUNJQPQXYWBW-VWLOTQADSA-N 459.571 5.618 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccccc12)c1ccc2c(c1)OCO2 9518374 JXOMCLQZLZXLLV-UHFFFAOYSA-N 452.825 5.459 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1cccc(Cl)c1Cl 9572497 KTNGOBOOYYSWCU-UHFFFAOYSA-N 474.348 5.506 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccnc3Cl)n2-c2ccc(C)cc2)cc1 9632822 JEXAJHJMMXSAIW-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB COc1ccc([C@@H]2CCCCCN2C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 9669596 VREWIPXYCIAOOX-DEOSSOPVSA-N 454.998 5.345 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2scc(-c3cccs3)c2c1=O 9751978 RGNGJPNTRJYJFK-UHFFFAOYSA-N 492.047 5.599 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(C)c(C)c2)cc1 9939544 RAQPERIOTFGEMX-UHFFFAOYSA-N 483.593 6.042 0 40 JKAB COc1ccc(-n2c(SCC(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)nnc2-c2ccncc2)cc1 9953098 QSBXKVVCIKRIEM-IBGZPJMESA-N 499.640 5.186 0 40 JKAB O=P(Oc1ccc2ccccc2c1)(Oc1ccc2ccccc2c1)Oc1ccc2ccccc2c1 12360515 PDMLSWLQHBTLJF-UHFFFAOYSA-N 476.468 8.791 0 40 JKAB COc1ccc(S(=O)(=O)NC[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)cc1C 12445943 IOFATHVLOIXNOR-PKTNWEFCSA-N 469.691 6.116 0 40 JKAB biogenic,in-vitro O=C(NC1CCCCC1)[C@H](c1cccnc1)N(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12 12475504 HFVBOMWBNCTXRQ-LJAQVGFWSA-N 480.612 5.324 0 40 JKAB O=c1c(Cl)c(Nc2ccc3c(c2)OC2(CCCC2)O3)cnn1-c1ccc(C(F)(F)F)cn1 12511362 ROCJWDGCEIRMJF-UHFFFAOYSA-N 464.831 5.085 0 40 JKAB Cc1oc2cc(OC(=O)c3cn4c(C)cccc4n3)ccc2c(=O)c1-c1c(F)cccc1Cl 12519876 FDJWWCBYHRQZLM-UHFFFAOYSA-N 462.864 5.736 0 40 JKAB Cn1c(SCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nc2ccccc21 12546292 WKJTXBNMJLOHEV-UHFFFAOYSA-N 484.503 5.575 0 40 JKAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 12655618 RGVFUYNQSOINKU-OXJNMPFZSA-N 491.499 6.000 0 40 JKAB CCCCc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)cc1 12685768 PNKQQQRZLYXQAB-UHFFFAOYSA-N 456.995 5.760 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc4cc(Cl)ccc4o3)n2C[C@@H]2CCCO2)cc1 12749862 KGTJNRQTOSSFNC-IBGZPJMESA-N 483.977 5.507 0 40 JKAB CCOC(=O)[C@]1(C)CC(=O)[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 12864050 MNTBINLIQTYDBQ-OACKCUGDSA-N 496.732 6.811 0 40 JKAB biogenic O=C1[C@@H](c2cccc(Cl)c2Cl)CC(c2ccc(Cl)cc2)=NN1Cc1cccc(Cl)c1 12956867 OPFQGCGDCKKLNZ-LJQANCHMSA-N 478.206 7.221 0 40 JKAB COc1cccc(-c2noc(COC(=O)c3ccccc3SCC(=O)Nc3ccc(C)cc3)n2)c1 13038695 ARAHWRXVRDYBIK-UHFFFAOYSA-N 489.553 5.141 0 40 JKAB O=C(OCc1nc(-c2ccc(Cl)cc2)no1)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 13100893 GZUAHUUQDBGAQA-MQVJKMGUSA-N 451.013 5.436 0 40 JKAB C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)c1ccc(C(C)(C)C)cc1 13109666 MCNGFDOURBTWRI-MRXNPFEDSA-N 462.512 5.429 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1ncc(Cl)cc1Cl 13141036 PWXWLOCILHSUKO-UHFFFAOYSA-N 460.346 5.019 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498159 MOGYYYQQYSGKQR-AREMUKBSSA-N 464.606 5.567 0 40 JKAB COC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c1 13498300 HUIMYYDKJFJMJL-SANMLTNESA-N 490.625 5.219 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13499024 VANKUEGBLASGQC-RUZDIDTESA-N 474.609 5.239 0 40 JKAB CCOc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(OCC)cc1NC(=O)c1cccs1 13502709 IFTNUQKPSBIJOM-UHFFFAOYSA-N 468.619 5.953 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 13958618 HTJSPOFFDOYUDC-GFCCVEGCSA-N 454.419 6.635 0 40 JKAB COc1ccc(NC(=O)c2ccccc2NC(=O)CNC(c2ccccc2)c2ccccc2)cc1 14077444 GMRIPPMWMKOYPW-UHFFFAOYSA-N 465.553 5.265 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)c1cccs1 14121983 ZSOOFJOYGASQES-FPOVZHCZSA-N 475.639 5.105 0 40 JKAB COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3cc(C)sc3C)nc3c2cnn3C(C)C)c1 14270422 OTRJNJJEPOMJOA-UHFFFAOYSA-N 491.617 5.077 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccccc1C(C)C 14272849 ZMRJZSVCGYXNDQ-CMDGGOBGSA-N 453.174 5.996 0 40 JKAB Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1 14274245 VPKKAVAMLLINNN-UHFFFAOYSA-N 495.604 5.953 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 14358811 XUCKKGTUIZONQP-UHFFFAOYSA-N 455.627 6.663 0 40 JKAB COc1ccc(-n2c(SCCc3ccccc3)nnc2-c2sc3ccccc3c2Cl)cc1 15441303 XBMNNDHOUOGADX-UHFFFAOYSA-N 478.042 7.146 0 40 JKAB C[C@H](NC(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)C12CC3CC(CC(C3)C1)C2 15980222 WRNNLMWPLYDHPZ-QRYOHXEKSA-N 480.124 6.130 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3c(ccc4ccccc34)N12 16001761 JQGVMZCUNUMEHY-FQNXFSSYSA-N 484.555 5.402 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2)C(=O)NCC1CCCCC1 16044674 BGSGVIMOPOIQIP-RILMWAFASA-N 474.626 6.025 0 40 JKAB COc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc(F)cc1 16195538 QYBNMOULURRFMG-UHFFFAOYSA-N 474.326 5.194 0 40 JKAB COc1cc(CNc2ccc(N3CCCC3)cc2)cc(Br)c1OCc1ccc(F)cc1 16195547 DZUGYBJQMFJPJG-UHFFFAOYSA-N 485.397 6.388 0 40 JKAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccccc1N1CCCC1 16282004 CHBAMJNDJXRWDZ-UHFFFAOYSA-N 468.189 5.138 0 40 JKAB O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1c(F)c(F)c(F)c(F)c1F 16545486 DBSZBFGRNWYJFT-UHFFFAOYSA-N 454.807 6.565 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)c1 16637080 FUYGNYWPMATEEP-UHFFFAOYSA-N 462.015 5.268 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Br)c2)N1CCc1ccccc1 16749723 IXXGUCJHSCLAFK-JOCHJYFZSA-N 460.327 5.343 0 40 JKAB COc1cccc(-n2c(SCc3nc(-c4ccccc4Cl)no3)nc3ccsc3c2=O)c1 16843006 OKQBMIHCEXHRQH-UHFFFAOYSA-N 482.974 5.452 0 40 JKAB O=S(=O)(c1ccc(F)cc1)N(CCc1c[nH]c2ccc(F)cc12)Cc1ccc(Cl)cc1 16957296 PGLYJZQSFUVQSV-UHFFFAOYSA-N 460.933 5.533 0 40 JKAB CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(F)cc23)Cc2ccco2)cc1 17307980 RXPKLVWPPGKUKO-UHFFFAOYSA-N 451.567 6.049 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@H]1c1ccc(SC)cc1 19820829 KFPCLXDEOWEDLG-RPBOFIJWSA-N 485.609 5.382 0 40 JKAB O=C(C[C@@H]1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 19962074 JASTXFMOHTVHOS-JOCHJYFZSA-N 450.489 5.122 0 40 JKAB COc1c(C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc2ccccc2c1Br 20139274 KABJMHKUDRPLNS-UHFFFAOYSA-N 486.749 6.269 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)ccc1-c1ccc(CO)o1 20152028 WKGLKMKQOWXCPD-UHFFFAOYSA-N 479.783 5.290 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 20347247 KZRMLYWDYQDDBF-UHFFFAOYSA-N 493.582 5.625 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 20460012 SBLNLVDHTTWMIS-QFIPXVFZSA-N 476.957 5.384 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)N[C@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1 20460813 MCWGGHYMZGMSRP-XMMPIXPASA-N 485.049 5.747 0 40 JKAB COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@H]3C)cc2)cc1 20572274 VLLRQAWMMUYRLV-MRXNPFEDSA-N 485.606 5.173 0 40 JKAB COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3ccccc3C)cc2s1 20895191 XEDWLNYPHWJIRX-UHFFFAOYSA-N 464.612 6.345 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(CN4CCCc5ccccc54)cc3)ccc21 22510904 UBZFJJSCBSIGFK-UHFFFAOYSA-N 459.593 7.020 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 22515203 KZYCUVHVFKYSFI-HSZRJFAPSA-N 452.576 5.209 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2s1 22710146 FWDPEBKEKJZVEI-UHFFFAOYSA-N 474.369 6.854 0 40 JKAB Cc1ccc(Cn2nc(-c3cccc(Br)c3)cc2-c2cccc(Br)c2)cc1 22739118 FVLKHKPOGGNRPJ-UHFFFAOYSA-N 482.219 7.099 0 40 JKAB O=C(Nc1nc(CN2CCCCC2)cs1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F 25942973 SPMFLBZQFLVTQZ-UHFFFAOYSA-N 469.920 5.239 0 40 JKAB O=C(CSc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)s1)c1ccccc1 27579883 YMQNWIQHCFXTTE-UHFFFAOYSA-N 456.936 5.074 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 30850446 LTTGAJYJTYKUCM-QFIPXVFZSA-N 480.630 5.083 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1 30943343 GWIDONIBWFTWTL-IBGZPJMESA-N 463.405 5.801 0 40 JKAB CC(C)CC1=NN(C(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)[C@](O)(C(F)(F)F)C1 32100775 ABVDHKPHIYILKL-XMMPIXPASA-N 462.512 5.277 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCc3ccc(F)cc3Cl)nc2c1 33076951 MJBAVKXZASGJOV-UHFFFAOYSA-N 461.990 5.277 0 40 JKAB Nc1nnc(SCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)s1 33592209 HEPMTPXUFYLREN-CRQYIDQLSA-N 461.616 5.036 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1sc2cc(Cl)ccc2c1Cl 33771464 YQKJVWHKQCTAQD-UHFFFAOYSA-N 498.416 7.143 0 40 JKAB CC(=O)c1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=S)c1 35039768 LSFRBHFXXFFHOY-JAIQZWGSSA-N 474.390 6.862 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)c1 35105322 XXYAMSKFGLBZPR-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccccc2OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1 35372115 XIMMSDQEGJBDIW-UHFFFAOYSA-N 487.625 5.764 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1 39744592 CWGYQSBGYDERGN-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB CCc1ccc(-c2c(C(=O)NCCCOC(C)C)sc3c2cnc2ccc(Cl)cc23)cc1 45943987 GDLLUGFNIGDQBT-UHFFFAOYSA-N 467.034 6.877 0 40 JKAB O=C1CSC(N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@@H]3[C@@H]2c2ccc(Cl)cc2)=N1 51329684 NMRUTKPFVSXXCK-KYCHXARBSA-N 456.398 6.219 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)CC1 57317134 DVFAGXIOTKMYBU-KRWDZBQOSA-N 478.420 5.094 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCc3ccccc3Cl)nc3ccsc3c2=O)c(C)c1 57488421 MBWCESVQMZGKQM-UHFFFAOYSA-N 470.019 5.126 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2F)C(=O)N1c1ccc(Cl)c(Cl)c1 59418227 CDYAMJSPKFVMSX-SRZZPIQSSA-N 474.340 6.952 0 40 JKAB Cc1ccc(-n2cc(-c3nc(-c4ccc(Br)cc4)no3)c3ccccc3c2=O)cc1 67245249 UULZUCVZSSFKDL-UHFFFAOYSA-N 458.315 5.779 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)cc1 67689369 SHEVVQFKAOMRSA-UHFFFAOYSA-N 479.989 5.228 0 40 JKAB CC(C)Cn1ccc2c(NC(=O)Cc3nn(Cc4ccccc4)c(=O)c4ccccc34)cccc21 71288523 QGZOIJLYAKMLMU-UHFFFAOYSA-N 464.569 5.237 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)[nH]n2)cc1 72331251 FAQOTGMEHUSAAR-UHFFFAOYSA-N 452.986 5.180 0 40 JKAB CSc1ccc2cc(CNc3ccc4c(c3)N(C(=O)CN(C)C)c3ccccc3CC4)c(=O)[nH]c2c1 72336288 LSCAVIGUTBKMTL-UHFFFAOYSA-N 498.652 5.187 0 40 JKAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)Nc1ccccc1Oc1ccccc1 95350284 ZXHRMOHLWIMKBK-UHFFFAOYSA-N 450.520 5.271 0 40 JKAB O=C(O)c1ccc(OCCCCCCCCCCCCCCCOc2ccc(C(=O)O)cc2)cc1 95871266 FVCHWCQLRUSXMC-UHFFFAOYSA-N 484.633 7.612 0 40 JKAB COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccc(Cl)cc3)C2)c(OC)c1 95945109 FTOLVRGVFZGDRC-QHCPKHFHSA-N 470.978 5.206 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2ccc(OCc3ccccn3)cc2)S1 96117161 UFQMHRUCSVCBSM-KNQAVFIVSA-N 464.591 5.167 0 40 JKAB Cc1cccc(N2C(=S)N(C(=O)c3ccc(Br)o3)[C@H]3C[C@@]2(C)Oc2ccccc23)c1 100033640 RFDFRJRIWFSJQJ-GAJHUEQPSA-N 483.387 5.838 0 40 JKAB Cc1nn(-c2ccccc2)c(O)c1C(c1ccc(F)cc1)c1c(C)nn(-c2ccccc2)c1O 100079329 JGMPLNOVZNZNGU-UHFFFAOYSA-N 454.505 5.405 0 40 JKAB COc1ccc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 101037959 XQOMMHZCPXMMNP-VABKMULXSA-N 499.350 5.062 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4ccccc4c3)nnc2-c2ccccc2)cc1 101190036 HMUJOHZLTVULPL-UHFFFAOYSA-N 450.567 6.127 0 40 JKAB Cc1ccc2c(c1)N(C(=O)C(C)C)[C@@H](c1ccc(F)cc1)C1=C(O)C[C@@H](c3ccccc3)CC1=N2 102883220 ZJBSHRRXJLLMBX-ZTOMLWHTSA-N 468.572 7.340 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1cccs1 104082686 JOISOZCMNGDPJM-CBZJRKILSA-N 490.556 6.302 0 40 JKAB CC(C)C(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(OCc2ccccc2)cc1 104151299 IHISFDAIUOYKHY-PMERELPUSA-N 494.635 7.714 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2cccc3ccccc23)c(C)cc1Br 138928283 NYDRRYSWCWFVGY-UHFFFAOYSA-N 483.362 5.120 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1 195636794 WETUIMICCRXFMB-NRFANRHFSA-N 451.364 5.566 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(Sc4ccc(Cl)cc4)cc3)N21 222689434 RPIHVOSPAHMHHA-OFAXGOBFSA-N 452.048 6.866 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 222787838 LVEHVCMWLGGPCN-OAHLLOKOSA-N 485.452 5.698 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc2Cl)c1 222934222 RLZNODXGJYNWAI-SFHVURJKSA-N 483.033 5.819 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 222951644 DHEJRKKXABPRAB-BJKOFHAPSA-N 453.055 6.224 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 223090358 PIJSJZGFOBXBKS-HOTGVXAUSA-N 485.452 5.698 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 223176190 HFOFXYDTFNCHON-HHHXNRCGSA-N 486.656 5.448 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc2ccccc12 223183052 LTLHRHFVPMXPPS-RBUKOAKNSA-N 497.433 5.313 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)cc1Cl 223246890 DEUKTWFRUWDOBV-PKTZIBPZSA-N 455.027 5.228 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)s1 223258550 AWGJQQBGHBIZFY-UHFFFAOYSA-N 466.676 5.747 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 223286364 FITQVBDVSRYGMU-KRWDZBQOSA-N 467.462 5.809 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 223292938 XCDYADOOLANOBO-RBJSKKJNSA-N 456.630 5.401 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223402714 STUTXHBITCBBMN-LOSJGSFVSA-N 460.002 6.476 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 223540538 NGNZZHBMDPFYHE-RXFWQSSRSA-N 481.011 5.576 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 223654023 SIBUGNMGODILJG-LVXARBLLSA-N 478.633 5.473 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 223898863 QIFJWNDOHOHKOV-GOSISDBHSA-N 477.045 5.828 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223963230 OETIUQPUACSESA-RRPNLBNLSA-N 496.640 5.079 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)c(C)c3)ccc2Cl)c(C)c1 223966299 MEQARKPNXKMNGH-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 224186815 CQOXRRCXYWQJML-SANMLTNESA-N 464.650 5.538 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc2ccccc2c1Br 224212729 JPYUGDQWVKXLDZ-QFIPXVFZSA-N 497.433 5.233 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)c1 224248769 LYMHQEJCYPRXSG-DNQXCXABSA-N 455.539 5.525 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224255713 BLJNQTFSNNPZNP-RUZDIDTESA-N 476.592 5.068 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1C 224282604 GFYUDGWGFUTDQH-IZZNHLLZSA-N 474.029 7.097 0 40 JKAB Cc1ccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224288765 SXLHORPATXRRRR-SANMLTNESA-N 495.038 5.885 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224311140 CECABLHLSNSKNF-MHZLTWQESA-N 491.075 6.054 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1CSc1ccc(C)cc1 224340075 HXIHZGPFNWCXKN-UHFFFAOYSA-N 467.634 7.139 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1 224363967 CWMPCQGUOZBSNY-KAYWLYCHSA-N 485.678 7.435 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COc1ccccc1C 224378482 PHESHJKUDNEYED-UHFFFAOYSA-N 487.983 7.671 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224410864 GXHDRTLTBAUPEJ-MHZLTWQESA-N 474.620 5.622 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 224598295 QWRRWAYWZVVHRR-DEOSSOPVSA-N 457.014 5.147 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3C)cc2)c(C)[nH]1 224660288 NMFPGZKGOAICEK-CLJLJLNGSA-N 454.599 6.304 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1CSc1ccc(C)cc1 224667505 XOQXKABFFCSRTR-UHFFFAOYSA-N 485.674 8.090 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 224758849 SSPCVMVTCBDHMQ-NDEPHWFRSA-N 472.629 5.354 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224818040 NOQASRBXXBKIJX-HHHXNRCGSA-N 492.660 5.532 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224865201 ZLDZHERZRFSXMV-LJQANCHMSA-N 475.460 6.101 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C)cc1 225220192 YLIJGUAELWMAAN-LJQANCHMSA-N 459.428 5.024 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1NC(C)=O 225316323 UUOIMXPKUMHBFQ-LOSJGSFVSA-N 475.618 5.142 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225377648 WNZPGPBHFLRZFO-SJORKVTESA-N 497.488 5.567 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 225494672 FREOPABUPUHGKE-XXBNENTESA-N 461.071 5.604 0 40 JKAB C[C@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)C1 225523264 BHKKDQPDGOGVNS-OYRHEFFESA-N 455.042 6.147 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 225658855 YIFPQINCYMBGEU-QGZVFWFLSA-N 467.462 5.416 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225676125 HMTBTTVXZWPWAP-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 225712267 RWXSNJXHFNEGHZ-JPYJTQIMSA-N 479.448 5.711 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2cccc3ccccc23)cc1 225743562 JCKPTUIJQVRUGY-XHPQRKPJSA-N 470.594 5.430 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2cccc(OCc3ccccc3Cl)c2)cc1OCC 225780578 RMXDHPDQEMNMHN-SFHVURJKSA-N 453.966 6.207 0 40 JKAB C[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225918581 XOQKWEJPPLQOFG-HXUWFJFHSA-N 499.640 6.394 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)C1 225976374 UWWGKBKRKWDRHJ-FQEVSTJZSA-N 496.700 5.251 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)C2)cc1NCc1ccccn1 257217376 CYRVFORJNQFQJU-QFIPXVFZSA-N 450.586 5.645 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@H]3c3cncc(Cc4cccc(F)c4)n3)CCCC2)cc1 257298451 RLQSYTLXVDZYFI-SANMLTNESA-N 459.565 5.391 0 40 JKAB O=C(O)c1sc([C@@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1COc1ccccc1Cl 257306192 STFWLMOMFGRAPC-SFHVURJKSA-N 491.396 5.633 0 40 JKAB CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(OCCC)c2)n(CCc2ccccc2)n1 257320586 VXLPMNNASAADBQ-UHFFFAOYSA-N 498.623 7.126 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(C(F)(F)F)cc3)N2)cc1 257342819 ZQGLWMRTVUZMQX-HVCNVCAESA-N 498.593 6.606 0 40 JKAB O=C(COc1ccc(Cl)cc1/C=C1\C(=O)Nc2ccccc21)Nc1ccc(Cl)c(Cl)c1 408553769 PLMOFDHAUNPJLY-YVLHZVERSA-N 473.743 6.157 0 40 JKAB O=C1CS[C@@H](c2c(OCc3ccc(F)cc3)ccc3ccccc23)N1c1ccc(Cl)cc1 408554200 CGSZXCVOSMUNDL-SANMLTNESA-N 463.961 6.990 0 40 JKAB Cc1ccc(C)c(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(C)c3C)cc3cc(Cl)ccc32)c1 408576272 GDGLWKSZTFKXGW-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB Cc1cccc(NC(=O)C(=O)Nn2c(C(=O)Nc3c(C)cccc3C)cc3cc(Cl)ccc32)c1C 408578058 KDXSMAMBMOAXFE-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Br)c1OCc1cccc(F)c1 408609957 PRHGULIFFNTVSP-UHFFFAOYSA-N 499.207 7.485 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C/c2cc(Cl)ccc2OC(C)C)C(=O)O)n[nH]1 408630890 DNOJFDZLEMVTOY-GIJQJNRQSA-N 480.373 5.792 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704047 JAOKOEDWQDKPBX-XMMPIXPASA-N 466.946 5.095 0 40 JKAB Cc1ccc(C2=N/C(=C/c3ccccc3OC(=O)c3sc4cc(C)ccc4c3Cl)C(=O)O2)cc1 408839228 PAWVFAZQJPIYHR-XSFVSMFZSA-N 487.964 6.735 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 408918812 PHFGAUWEKKKRQV-ZRDDSIGQSA-N 453.847 5.453 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1c1ccccc1 409012637 QZWKGYFRLIDIDB-WSDLNYQXSA-N 462.336 6.094 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)cc1)c1ccccc1 409138647 GATLOFJNTXTMSB-HNNXBMFYSA-N 479.385 5.050 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)o2)c(Br)c1 409213248 SZINFWPGXDMQNV-ODLFYWEKSA-N 474.763 6.912 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4ccccc4Cl)C3=O)cc2)cc1 409238139 VWQGOHQGYDSJOL-HMAPJEAMSA-N 452.000 7.036 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2cccc(Cl)c2)cc1 409269398 ISQRNJURXPPQDA-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1ccccc1 409387486 BKJNWFRXOVVQLI-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB COc1ccc(-c2ccc(C(=O)O)c(Cc3ccc(Cl)cc3)n2)c(OCc2ccccc2)c1 585265979 WQVYYERLAMPVCF-UHFFFAOYSA-N 459.929 6.279 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C(C)C)COc2ccccc2C1=O 643566157 AFLOEVUBUGAPEJ-JOCHJYFZSA-N 476.539 5.507 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCC2)CCCCCO3)cn1 643580648 YZYLBMYAWUVFGR-UHFFFAOYSA-N 469.629 6.150 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCCc3ccccc3)cc2Cc2cccc(c2)C1 2037949552 YPZFFSACCHTYTO-UHFFFAOYSA-N 470.657 6.025 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O 692989 VXPFPIVORYZAPL-UHFFFAOYSA-N 471.365 5.666 0 40 JKAB CC(C)=C[C@@H]1[C@@H](C(=O)N(Cc2ccco2)C2(C(=O)Nc3ccc(C)cc3)CCCCC2)C1(C)C 721600 UVMUSYZPINLBQU-RPBOFIJWSA-N 462.634 6.497 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCC(C)CC4)c(Cl)c3N2)cc1OC 867097 OOJPENVCNSERCZ-WMLDXEAASA-N 486.922 5.086 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N(c3ccccc3)c3ccccc3)nnc2-c2cccnc2)cc1 900138 YDFFAYHMRGGVJX-UHFFFAOYSA-N 477.593 6.095 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cc1cccs1 922082 JARRGNJTLGJUEI-SANMLTNESA-N 464.606 5.649 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=O)Nc3ccc(OC)cc3)cc2c1 1327214 DKHQUTFJEHOION-UHFFFAOYSA-N 471.557 5.342 0 40 JKAB O=C(CSc1nnc2c3ccccc3nc(Cc3ccccc3)n12)Nc1nc2ccccc2s1 1327725 OWKUORRAKMLBJI-UHFFFAOYSA-N 482.594 5.209 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)c1ccccn1)c1cccc(C(F)(F)F)c1 1338992 UBSFTZZAMAWVPR-QFIPXVFZSA-N 487.547 5.999 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@@H](C)C[C@H](C)C1 1340488 SIUMYQXCQMFAED-PMACEKPBSA-N 492.689 5.396 0 40 JKAB O=C(c1ccccc1F)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2nc1Cl)OCO3 1367927 LNEQIWRAAQVWFI-UHFFFAOYSA-N 466.871 5.738 0 40 JKAB Cc1ccccc1CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)NCc1ccccc1 1371053 LQANIFXOMSNMJL-UHFFFAOYSA-N 453.586 5.408 0 40 JKAB COC(=O)c1ccc([C@@H](C)Sc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)o1 1425439 NBYTVLOKBWOYEP-CQSZACIVSA-N 466.584 5.559 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)sc2c1CCCC2 1776777 HFVLKERQAGFZGD-JQIJEIRASA-N 491.609 6.043 0 40 JKAB CCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3C(=O)c3ccc(Cl)cc3)cc2oc1=O 1907154 DDKAHTRTGSEVTD-UHFFFAOYSA-N 489.911 5.036 0 40 JKAB CCc1cc(OCCCCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)ccc1Cl 2244631 YOZXLGBWKFJZRV-UHFFFAOYSA-N 491.031 6.927 0 40 JKAB CC(C)N(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 2274634 VBECXNLOACCKAQ-UHFFFAOYSA-N 495.792 8.698 0 40 JKAB O=C1C(Nc2cccc(C(F)(F)F)c2)=C[C@@H](c2ccccc2)N1c1cccc(C(F)(F)F)c1 2321134 OPKUBMIVQJGYPI-NRFANRHFSA-N 462.393 6.808 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)N1C(=N2)C(Nc2cccc(F)c2)=Nc2ccccc21 2337418 WCQUPLJOBHKUBB-NDEPHWFRSA-N 498.565 7.115 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccs3)sc2c1 2360794 TZKJMZZHNQBYBE-NRFANRHFSA-N 458.564 6.337 0 40 JKAB C/C=C/c1ccc(OCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)c(OC)c1 2369625 FDRQBMBNOLQPRA-XBXARRHUSA-N 456.542 5.583 0 40 JKAB Cc1ccc(Cn2c(N)c(C(=O)N[C@@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 2415541 PIBLTKKDJPUJJZ-FQEVSTJZSA-N 463.585 5.275 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OCc4ccc(Cl)cc4)ccc3c2=O)cc1 2439602 SLGAKXLVFWGLFA-UHFFFAOYSA-N 460.835 6.720 0 40 JKAB biogenic O=C(Cn1nnc(-c2ccccc2Cl)n1)Nc1c(Cl)c(Cl)cc(Cl)c1Cl 2618804 TZFNDNOGYKCACE-UHFFFAOYSA-N 451.528 5.246 0 40 JKAB Fc1ccc(-c2cc3ncnc(SCCOc4ccc(Br)cc4)c3s2)cc1 2656147 PEJGJTUKQUDSBQ-UHFFFAOYSA-N 461.381 6.431 0 40 JKAB COc1cc(CC(=O)N(c2nc3ccccc3s2)c2c(C)cccc2C)cc(OC)c1OC 2726161 UIPPLFODNNJZDS-UHFFFAOYSA-N 462.571 5.846 0 40 JKAB Cc1c(-c2ccc(Br)cc2)nn(-c2cccc(F)c2)c1-c1ccc(Br)cc1 2733497 KQJBCOCJTOBRKD-UHFFFAOYSA-N 486.182 7.179 0 40 JKAB CCOc1ccccc1-n1c(S)nnc1-c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)F 2792476 IMEWOTMLCHVOBJ-AEFFLSMTSA-N 468.533 5.181 0 40 JKAB CN(C(=O)/C(=C/c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1)c1ccccc1 3207868 QMUKJDYOASSRCI-LHLOQNFPSA-N 455.504 7.159 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3Cc3ccccc3)c2)cc1 3283553 GAKVZMWWAKIMHG-UHFFFAOYSA-N 486.593 5.363 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(SCc3ccccc3)c2c1C 3297173 JWWQSFQLOXYTPK-UHFFFAOYSA-N 466.653 6.761 0 40 JKAB Fc1cc(Br)ccc1COc1c(I)cc(Cl)c2cccnc12 3312756 GTOGGLYUKQFLOI-UHFFFAOYSA-N 492.513 5.973 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)COC(=O)c1c(C)noc1C 3446356 VBQHEXVSWZACCA-UHFFFAOYSA-N 497.356 5.299 0 40 JKAB Cc1cc(C)cc(N(CCC(=O)Nc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)c1 3452126 ZIDGSBADSSIRTJ-UHFFFAOYSA-N 458.583 5.681 0 40 JKAB O=C(COc1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 4109865 YEXLEIFHCJACEZ-UHFFFAOYSA-N 457.290 5.476 0 40 JKAB O[C@H](Cc1cccnc1)[C@H](Cc1ccc(Br)cc1)c1cc(Cl)cc(Cl)c1 4110383 YGJBVTBRKAALKD-NHCUHLMSSA-N 451.191 6.081 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc(Cl)cc1Cl 4427909 WNLJNVKKPSDBGS-UHFFFAOYSA-N 453.350 6.600 0 40 JKAB c1ccc2c(c1)-c1ccccc1C21CCc2nc3c(nc2C1)CCC1(C3)c2ccccc2-c2ccccc21 5105232 VUJHCBKCUXYFMG-UHFFFAOYSA-N 488.634 7.387 0 40 JKAB CC(=O)O[C@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]2C(=O)O)C(=O)C1 8386998 XAJFPZPUIZSONS-BWVKTOMCSA-N 462.671 6.283 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc2nn(-c3ccc(C)c(C)c3)nc2c1 8767582 JIJLVOPNEGCNLR-UHFFFAOYSA-N 451.324 5.061 0 40 JKAB COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(Oc2ccccc2)cc1 8781563 UGMRYUNSLYMDFW-UHFFFAOYSA-N 496.544 6.092 0 40 JKAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(C(C)C)cc2)c(OC)c1 8816184 OVWLJSYUUFCFEU-HHHXNRCGSA-N 482.584 6.105 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 8832816 FCCYINMRMYBYJN-KPKJPENVSA-N 495.387 6.293 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nc(C)nc3sc(C)c(C)c23)cs1 8861072 WMXNTDAHBIGCDL-UHFFFAOYSA-N 454.646 6.358 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 8869808 ZINZNPJLPONVNF-RUZDIDTESA-N 485.690 5.773 0 40 JKAB CCOc1ccccc1NC(=O)CSc1ccc(-c2sc(-c3ccccc3OC)nc2C)nn1 8875863 INFVFCVUTMTWBT-UHFFFAOYSA-N 492.626 5.714 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 8926541 WEULEBTWJMYHSC-UHFFFAOYSA-N 492.475 5.132 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 8927649 JCQVZUKKULENAM-LJQANCHMSA-N 458.381 5.578 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)Cc3cccc4ccccc34)s2)cc1 9062336 QYWAIIAGXSGXLC-UHFFFAOYSA-N 494.576 5.800 0 40 JKAB COc1cccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)c1 9142224 XYDANSYMPNZYFP-UHFFFAOYSA-N 459.571 5.431 0 40 JKAB CC(=O)NC(=O)c1cc2cc(Br)ccc2o/c1=N\c1ccc(Cl)cc1Cl 9144558 HNQYCOWFLSQVNC-NKFKGCMQSA-N 454.107 5.011 0 40 JKAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCc1ccc(Cl)cc1Cl 9262590 SLEYYHXILWLQMP-UHFFFAOYSA-N 489.350 6.097 0 40 JKAB CCOc1cccc2c1O[C@H](c1cccc(OC)c1)N1N=C(c3ccc(Br)cc3)C[C@H]21 9281979 UBCCOCABRYZCIN-RCZVLFRGSA-N 479.374 6.099 0 40 JKAB Cc1ccc(NC(=O)[C@H]2CCCN2c2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 9291014 YRTVNZUWJARNEI-HSZRJFAPSA-N 465.561 5.275 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)cc1 9354788 WHAFXHJLUHBYQB-UHFFFAOYSA-N 491.638 6.097 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2ccc3ccccc3c2)c2ccccc12)Nc1ccc(F)cc1 9391995 RNQPZRNMNOSHKV-UHFFFAOYSA-N 497.595 6.094 0 40 JKAB Brc1cc(Br)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1)O2 9397113 SBFMBBGUTDYABX-UNMCSNQZSA-N 484.191 6.454 0 40 JKAB COc1cc(-c2nnc(COc3ccc(Cl)cc3C3CCCCC3)o2)cc(OC)c1OC 9442336 RBHSCKSDORWDDJ-UHFFFAOYSA-N 458.942 6.043 0 40 JKAB CS(=O)(=O)Cc1ccc(C(=O)N(Cc2ccc(OCc3ccccc3)cc2)c2ccccc2)cc1 9467421 KPPFWMSVWBOOGV-UHFFFAOYSA-N 485.605 5.657 0 40 JKAB C[C@H]1CC[C@@H]2C[C@H](C)CC[C@@H]2N1C(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 9556698 BDLZVHHBUDLPDL-AWQBJMPUSA-N 489.607 6.169 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Br)c3ccccc23)c1 9601308 FVANRLDBJBAHQS-UHFFFAOYSA-N 457.393 5.908 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nc3ccccc3c2=O)cc1OC 9632577 ITSFTGCSPWGJTK-UHFFFAOYSA-N 497.576 5.287 0 40 JKAB COc1ccc(-c2cc(=O)c3cc(NC(=O)c4ccccc4Br)ccc3o2)cc1 9660258 RNGABGHCVXMDAZ-UHFFFAOYSA-N 450.288 5.483 0 40 JKAB biogenic Cc1ccc(-n2c(SCC(=O)N3c4ccccc4NC(=O)C[C@H]3C)nnc2-c2ccccc2)cc1 9672659 SXPAZOBQCVTRBV-LJQANCHMSA-N 483.597 5.099 0 40 JKAB C[C@H](c1nnc(SCC(=O)N[C@H]2CCCc3ccccc32)n1-c1ccc(F)cc1)N1CCCCC1 9729424 NWLWQQCGWZXLEL-DVECYGJZSA-N 493.652 5.239 0 40 JKAB COc1cc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)ccc1OCc1cccs1 9740598 JMDFTELBZFPJGA-KOSHJBKYSA-N 450.560 5.081 0 40 JKAB O=C(COC(=O)c1cc2c(s1)-c1ccccc1OC2)Nc1c(Cl)cccc1C(F)(F)F 9817916 NCLHYQQJQZAWSB-UHFFFAOYSA-N 467.852 5.775 0 40 JKAB Cc1ccc(NC(=O)CNc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)c(C)c1 9949109 LLDACJZAWCYFLH-UHFFFAOYSA-N 475.503 5.304 0 40 JKAB CCCn1c(SCc2nnc(-c3c(-c4ccccc4)noc3C)o2)nc2ccc(C(F)(F)F)cc21 11021827 AIDULYKCNULYCN-UHFFFAOYSA-N 499.518 6.771 0 40 JKAB Cc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)Nc1ccc(Cl)cc1 12311908 GTUKASJLFPRAAD-UHFFFAOYSA-N 459.011 5.604 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(C)cc32)cc1OCC 12485845 IGYCURNQNXMAHG-UHFFFAOYSA-N 478.390 5.989 0 40 JKAB COc1cccc2c(SCC(=O)Nc3nc(-c4ccccc4)cs3)nc(-c3ccccc3)nc12 12486341 LZYFIBKOVLXMEY-UHFFFAOYSA-N 484.606 6.160 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)cc2)n1Cc1ccccc1 12494154 VWCWBEBKGWTNMS-LJQANCHMSA-N 458.587 5.430 0 40 JKAB O=C1N[C@@](c2ccccc2)(C(F)(F)F)Sc2nc(-c3ccccc3)c(-c3ccccc3)n21 12523716 KPGFCBWFKBOJTI-HSZRJFAPSA-N 451.473 6.296 0 40 JKAB Cc1nn(CN(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c(=S)n1-c1ccccc1 12553597 XHQHPNZLBXYPLE-UHFFFAOYSA-N 452.971 5.037 0 40 JKAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)cc(CCC)c12 12662155 QUGQBUPXGIEVKH-OAQYLSRUSA-N 465.546 5.445 0 40 JKAB biogenic CC1CCN(c2nnc(S[C@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2C2CC2)CC1 12823093 PIHMYXFNODOTSL-CYBMUJFWSA-N 487.979 5.641 0 40 JKAB CCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(-c3cccc(Br)c3)nc2C)cc1 13001464 HVMJAIQOAFMTRC-NTEUORMPSA-N 465.347 5.648 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C 13017897 MOASBNLGVZGJDR-UHFFFAOYSA-N 473.913 5.346 0 40 JKAB Fc1ccccc1-c1nnc(SC[C@@H]2CN(Cc3ccccc3)CCO2)n1CCc1ccccc1 13148285 LWNJBRDEYRXNNE-DEOSSOPVSA-N 488.632 5.320 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495770 RHYMEEWKWHUJCN-JOCHJYFZSA-N 478.666 5.492 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(F)cc2)c1 13502257 DEXSIWRUOFDGJH-RUZDIDTESA-N 461.537 5.066 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2ccccn2)cc1 13502359 ATQLKTIVDQELKN-NDEPHWFRSA-N 485.628 5.355 0 40 JKAB Cc1cccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 13675301 YERANVCGGFLYAC-RUZDIDTESA-N 450.991 5.353 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)cc2)c(C)c1 14006993 BIVGDVMJVCCMIZ-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB O=C(c1cc(C2CC2)nc2ccccc12)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 14021297 QHDHFGMJWOPXTD-UHFFFAOYSA-N 460.887 5.142 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 14153895 OKINPAKTGVJDDU-UHFFFAOYSA-N 450.347 5.747 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 14154068 OYSSNYVEDYQYTR-UHFFFAOYSA-N 456.995 5.881 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)c1 14270869 AUBCFJXKYTYILM-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1cc(Cl)ccc1Cl 14275285 DRWNFIBNFJMHOW-UHFFFAOYSA-N 477.760 5.977 0 40 JKAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCC(c2nc3ccccc3s2)CC1 14728995 KEHLMTNODCEFLG-CQSZACIVSA-N 458.509 6.306 0 40 JKAB COc1ccc(-c2nnc(SC[C@H](O)CO[C@H](c3ccccc3)c3ccc(C)cc3)n2C)cc1 15242732 URRNMVGERZGNCA-ILBGXUMGSA-N 475.614 5.058 0 40 JKAB Cc1cc(S(=O)(=O)[C@H](CNC(=O)c2ccc(C(C)(C)C)cc2)c2cccs2)ccc1F 15781058 MCWBWSAABNDJCD-JOCHJYFZSA-N 459.608 5.438 0 40 JKAB Cc1ccc2c(C)c(C(=O)Nc3nc(-c4ccc(I)o4)ns3)oc2c1 15859967 OLGZDMBHJNHCBB-UHFFFAOYSA-N 465.272 5.018 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(=O)n(Cc2cccc(Cl)c2)c1 15883246 PYPYZLGYBKMJKM-UHFFFAOYSA-N 474.788 5.840 0 40 JKAB O=C(c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O)N(C1CCCCC1)C1CCCCC1 15883322 AJSAIHCXCMODKM-UHFFFAOYSA-N 461.581 5.692 0 40 JKAB O=C1/C(=C\Nc2ccc(Cl)cc2Cl)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 15906422 YJSBUZJPJFXDJH-VBKFSLOCSA-N 477.269 6.652 0 40 JKAB CC1=NN(c2ccc(C)c(C)c2)C(=O)[C@]12C(c1ccccc1)[C@@]21C(=O)N(c2ccc(C)c(C)c2)N=C1C 16312296 MYLNLLXDVUNJGP-PGSZONDNSA-N 490.607 5.836 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(-c4nc5ccccc5o4)ccc3Cl)o2)cc1Cl 16313044 UMMHPCALDCKOQH-JLHYYAGUSA-N 489.358 8.022 0 40 JKAB O=C(CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccccc1)Nc1cccc(Cl)c1 16845299 OYLSTWDPPMQEKI-UHFFFAOYSA-N 493.013 5.439 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)cc1 17042143 KCPZPIWUAAUHOE-UHFFFAOYSA-N 468.582 5.523 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(Cl)cc3)c(=O)[nH]2)cc1C 17052757 PQAPFDCRLPLBMK-UHFFFAOYSA-N 489.047 5.506 0 40 JKAB Cc1ccc(COc2ccc(C(=S)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1 19842192 YSUWFBPFZOTHJD-UHFFFAOYSA-N 492.688 6.657 0 40 JKAB O=C(c1ccccc1)N1CCN(c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2)CC1 20096563 TUGBXQDLNTUPNR-UHFFFAOYSA-N 453.586 5.100 0 40 JKAB COc1ccc(CN(Cc2ccccc2Cl)[C@@H](c2ccc(F)cc2)c2nnnn2C(C)(C)C)cc1 20098701 NICHJMDYAVXFNM-VWLOTQADSA-N 494.014 6.021 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1ccc(Br)cc1)Nc1ccc(Cl)cc1 20152194 SOCKNLYUNNZAJT-UHFFFAOYSA-N 490.854 6.336 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 20493292 XWOPLVUNRTXTKA-RUZDIDTESA-N 450.991 5.386 0 40 JKAB CCOc1ccc(NC(=O)c2nnc3c(-c4ccc(Br)cc4)c(CC)nn3c2C)cc1 20672849 OXJNWHFPOOXFGM-UHFFFAOYSA-N 480.366 5.076 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)c3cc(C)n(CCc4cccs4)c3C)o2)c1 21999205 DJIKQRILMHDDTB-UHFFFAOYSA-N 467.616 5.655 0 40 JKAB CN(C(=O)CSc1ccccc1C(=O)NCCc1ccc(C(F)(F)F)cc1)C1CCCCC1 22373819 BLQDSPUCSDFBPB-UHFFFAOYSA-N 478.580 5.561 0 40 JKAB O=C(CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccc(F)cc1 22409550 CNLHZCMPIONQBP-UHFFFAOYSA-N 467.957 5.403 0 40 JKAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22431801 FFCMTVYJVKNYPK-LJQANCHMSA-N 487.021 5.038 0 40 JKAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CCc3c[nH]c4ccccc34)cc2Cl)c1 22974681 BQAYRRFCKFNWCT-UHFFFAOYSA-N 495.988 5.048 0 40 JKAB CC(C)c1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1 23126837 WCKDYKJHERBAND-UHFFFAOYSA-N 483.571 5.142 0 40 JKAB Cc1ccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Sc2ccc(C)cc2)cc1 28290536 KJMAYOKPKWQPBP-UHFFFAOYSA-N 471.651 7.098 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3s2)cc1 33018333 KJGHZLCVUFMUCC-UHFFFAOYSA-N 476.627 6.596 0 40 JKAB O=C(/C=C\c1ccccc1)N[C@@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl 33246797 LCOIAYJMPKXARU-JZHDPFOFSA-N 479.820 5.047 0 40 JKAB CCn1c(SCc2nc(-c3ccc(C)cc3)no2)nc2cc(-c3ccccc3)sc2c1=O 33278207 RVHZDIFSTPOLAO-UHFFFAOYSA-N 460.584 5.796 0 40 JKAB Cc1ccc([C@@]2(Br)[C@H](C(=O)c3ccccc3)SC(=N)N2c2ccccc2)cc1 34736839 ZZHXKYPAEIBZJN-GMAHTHKFSA-N 451.389 5.982 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)C1=O 34846652 CYNCFAIKMICCOV-HWQJWEFDSA-N 458.605 5.567 0 40 JKAB COc1cccc(N(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc3ncccc3c2)c1 35313111 GWIKJNGOBQYODT-HHHXNRCGSA-N 499.636 6.142 0 40 JKAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCc3c(Cl)cccc3Cl)co1)CC2 36365372 HTKVOJMNOPJYKL-UHFFFAOYSA-N 476.356 5.101 0 40 JKAB Fc1ccc(Cn2nc(-c3cccc(OC(F)F)c3)c(Cl)c2-c2cccc(OC(F)F)c2)cc1 36611584 OGXIJEAKUCNZJD-UHFFFAOYSA-N 494.847 7.261 0 40 JKAB O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 39745069 TXGZXDWSMGSNBS-UHFFFAOYSA-N 479.983 5.260 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)N3CCCCC3)n2-c2ccc(OC(F)(F)F)cc2)cc1 44087996 FQSJACCMTYGKIT-UHFFFAOYSA-N 475.536 5.851 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C(C)C)cc2)c1 44880996 WFHOGAMKGSULPM-FQEVSTJZSA-N 466.603 5.634 0 40 JKAB O=c1c2sc3ncccc3c2nc(SCc2cccc(Cl)c2)n1Cc1ccc(F)cc1 45923644 VRUPXFLTXIGKJT-UHFFFAOYSA-N 467.978 6.139 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)cc1C 45924190 GEVAKCGQRDIVKY-UHFFFAOYSA-N 485.634 5.955 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(Cn2cnc(C(=O)Nc3cccc(Cl)c3C)c2)cc1 49421990 BTYVNXRMKLVCBW-UHFFFAOYSA-N 474.948 5.406 0 40 JKAB CC(C)c1ccccc1Oc1c(C(F)(F)F)oc2cc(OCC(=O)Nc3ccccc3)ccc2c1=O 54214619 DDWSBALYLRBHEU-UHFFFAOYSA-N 497.469 6.745 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3n2)cc1 57335594 XDRCJDGLRJJRAH-UHFFFAOYSA-N 479.378 5.542 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)Cc2ccccc2)cc1 59444135 IKORWTYFPWTMBC-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB O=C(CSC1=Nc2ccccc2N=C(c2cccc(Cl)c2)C1)Nc1ccc2c(c1)OCCO2 64775090 SSKGQBFXZOUMEX-UHFFFAOYSA-N 477.973 6.038 0 40 JKAB COC(=O)COc1cc(-c2ccc(Cl)cc2)nc2ccc(NC(=O)c3cccc(OC)c3)cc12 65034038 JKSSVMMMIBBKMF-UHFFFAOYSA-N 476.916 5.368 0 40 JKAB O=C(Nc1nccs1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(F)cc1Cl 67295315 ODZDADLTLJNTKY-MOHJPFBDSA-N 478.730 5.929 0 40 JKAB COCC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccccc1F 95116673 ZCZOZNNTPNUSJK-VWLOTQADSA-N 487.962 6.327 0 40 JKAB CCOc1ccc2cc([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1 95532183 PSUVBVXXSOEMJW-QFIPXVFZSA-N 465.937 5.138 0 40 JKAB Brc1ccc2c(c1)O[C@H](c1ccccc1)n1c-2cc2cc(Br)ccc21 96029282 KPQPIDWSRMFMHO-OAQYLSRUSA-N 455.149 6.773 0 40 JKAB COCc1nn2c(c1-c1ccccc1)NC(=O)[C@H]2CC(=O)Nc1ccc(Oc2ccccc2)cc1 96194536 BTRDYOCNTWAVHI-HSZRJFAPSA-N 468.513 5.011 0 40 JKAB O=C(COc1ccc(Cl)cc1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 96398755 ACAHMXQUKMSWIH-MNXZQSGMSA-N 492.953 6.820 0 40 JKAB CC(=O)c1ccccc1NC(=O)CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1 96506612 FQQLHRTZQKHYCA-HZHRSRAPSA-N 473.529 5.144 0 40 JKAB COc1ccc([C@H]2C=C(Nc3ccc(Cl)cc3)C(=O)N2c2ccc(Cl)cc2)cc1OC 100561540 MQZFQOPVCCCRKK-OAQYLSRUSA-N 455.341 6.095 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(F)cc1 102736740 XHYRUJWPXZAJNZ-HKBOAZHASA-N 457.288 5.184 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccccc3C(C)C)c3ccccc3C2=O)cc1 103005216 VNOFRCXTRAZNJV-ULJHMMPZSA-N 454.526 5.627 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccc(I)cc3)cc2)cc1 107682822 RYDOELCDIYPXLB-UHFFFAOYSA-N 459.352 6.144 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 108952521 IXANCUALGUNLNW-HSZRJFAPSA-N 450.560 5.350 0 40 JKAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccccc3)[C@@]21C 123351617 UUJIBKBLRCGCFZ-ARRYJEOKSA-N 496.688 6.343 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222548639 FPSXFDNMEZBWEL-MHZLTWQESA-N 477.048 5.603 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222704005 LAYBRIXHQYRSGG-NDEPHWFRSA-N 491.075 5.912 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)ccc1Cl 222812352 UOHQVYPBRKKKMM-INIZCTEOSA-N 451.394 5.013 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc2C)c1 222933041 OJLMTJBXGNLQKY-FQEVSTJZSA-N 462.615 5.474 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223191416 WHACCAMQNOSHJU-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC(C)(C)C)cc1OCC 223215727 HTYHSQSWQKMKKF-XMMPIXPASA-N 482.665 5.447 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 223227646 LWPGBQZROFBDFH-AREMUKBSSA-N 460.643 5.253 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 223324288 ATPVCOGVNLKQII-HSZRJFAPSA-N 487.021 5.120 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 223368107 MWCHQIWAMUTDFY-HSZRJFAPSA-N 457.401 5.633 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223887656 LMEJHSQPWARFPV-HXUWFJFHSA-N 452.614 5.532 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 223897111 UTUMRBSKNWYXJB-OAQYLSRUSA-N 485.839 5.749 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)c1 223985552 DBUSCZXECOCBJM-UIOOFZCWSA-N 483.597 5.016 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1Cl 224047991 ZGBVAJVAHSPOJA-PKTZIBPZSA-N 485.053 5.494 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)ccc1NC(=O)C(C)C 224079638 QCJUUYXPIQNLKW-CLJLJLNGSA-N 496.640 5.347 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 224193838 LMCOZSJULJMDCG-FTJBHMTQSA-N 453.615 5.429 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224285614 NFEUZHRTEFMNMQ-QHCPKHFHSA-N 493.500 6.342 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224515317 LUBNLPUXBJJQDW-LJQANCHMSA-N 476.231 5.786 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 224600120 XJTJSTXFNNCLRF-NDEPHWFRSA-N 472.629 5.647 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)S(C)(=O)=O)c(C)c1 224649616 HDHHCJPYKCLSMJ-UHFFFAOYSA-N 484.621 5.774 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224706462 YTYUQEYQMQOIKD-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 224727108 YONNGDSKSPAUSF-XMMPIXPASA-N 459.030 5.387 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224789759 BXNAFCYQPAWTOX-NDEPHWFRSA-N 454.614 5.236 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 224844480 NOFJONIUCMSCOA-QGZVFWFLSA-N 467.462 5.809 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 224846453 RVKFTSGZEAFXTL-JOCHJYFZSA-N 481.489 5.974 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224868047 DCEYMLUOEQULJN-PMERELPUSA-N 482.668 5.853 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCc1cccc2ccccc12 225126779 NTLCATJFAFPEIU-GDLZYMKVSA-N 470.657 6.337 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225150049 XSRARIHYIKKRKJ-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1C 225211068 FEXAZJWEFFNJNR-RUZDIDTESA-N 468.613 5.386 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 225251266 LOENFQGVLOMWGZ-RUZDIDTESA-N 451.010 5.759 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 225279362 RYUSVWRDTVPCEE-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1NC(C)=O 225332065 TXMMPXGCNSIUQO-UIOOFZCWSA-N 489.645 5.532 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)cc1 225349896 CGVOIYJVZFZCPT-UIOOFZCWSA-N 460.647 6.353 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(OC)c(C)c1 225527502 ROXOPVBZNGAZHG-QHCPKHFHSA-N 487.021 5.363 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(Cl)cccc1Cl 225547391 YXUTWVHZTNIYOP-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1Cl 225614594 XMISARPBPOVPIO-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCCCc2ccc(F)cc2)n1 225968458 RECYGUPZUJVAFS-UXHICEINSA-N 484.689 5.150 0 40 JKAB C[C@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)C1 225978619 VITDDIAUUFTZFK-INIZCTEOSA-N 495.590 5.669 0 40 JKAB O=C(c1ccc(-c2ccccc2Br)o1)N1c2ccccc2Sc2ccc(Cl)cc21 226363175 KMKWJGSCMCGZKN-UHFFFAOYSA-N 482.786 7.806 0 40 JKAB COC(=O)c1cccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)c1C 250896801 VUVDSJMASUSLHD-HNJSHPOXSA-N 466.581 6.330 0 40 JKAB Cc1cc2cc(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(O)nc2cc1C 253500296 AROSIMDYIAPRSY-RSXGOPAZSA-N 492.668 5.427 0 40 JKAB C[C@@H](CNc1ncc(C(=O)O)c(COc2ccc3c(c2)CCCC3)n1)Oc1ccccc1Cl 257206192 BCGMWNVUEVZAQS-INIZCTEOSA-N 467.953 5.165 0 40 JKAB Cc1nc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)co1 257240068 HRXTZGKRWFUCMF-MUUNZHRXSA-N 496.051 5.655 0 40 JKAB CCCc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3Br)cc2)cc1 257245707 IQRUWFIKKSYPHH-UHFFFAOYSA-N 458.377 5.187 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4ccncc34)CC2)cc1NCc1cccnc1 257265800 MAIUNWJQAQQDCM-HSZRJFAPSA-N 464.613 6.035 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3CCC4(CC3)CC(=O)NC[C@H]4c3cccc(F)c3)CCCC2)c1 257286763 PMYFHHDQHYTMOG-VWLOTQADSA-N 462.609 5.167 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(OCc4ccc(C(=O)O)cc4)cc3)N21 260762787 HKQZESGGPCZAKD-QDSKXPNFSA-N 459.571 5.338 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 408546211 RKSLUDORLJLEHR-UHFFFAOYSA-N 468.644 5.243 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(OC)c2)cc1 408557568 OTIFOYPHWZDSMU-UHFFFAOYSA-N 461.345 5.640 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc(Cl)cc1 408557708 HLBWBZAERQVUHX-UHFFFAOYSA-N 498.910 5.811 0 40 JKAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccccc1Sc1ccccc1 408589505 IBTKQKHJQWDQGH-UHFFFAOYSA-N 496.654 5.338 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 408674373 ZPJPBSCBKUITFN-UHFFFAOYSA-N 475.715 5.708 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(OCc5ccccc5)cc4)cc3)C(=O)[C@H]2C1 408686742 SRJYVTXXVVCVQV-FTJBHMTQSA-N 466.537 5.364 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccccc2)c1 408693610 AYMAOWCIRROVMJ-UHFFFAOYSA-N 460.537 6.596 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(C)c(C)c3)nn2-c2ccc(Cl)c(Cl)c2)c1 408699259 SMCYXVZQWMPOSH-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408701245 UYBKOLIROYRSSX-UHFFFAOYSA-N 485.005 5.949 0 40 JKAB O=C(Nc1c(F)cccc1F)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704576 PUIGPQVCGLFDRW-QHCPKHFHSA-N 458.917 5.645 0 40 JKAB Cc1c(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl 408819705 RITANIZJHKRXSR-OYKKKHCWSA-N 493.415 7.546 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc2ccccc2c1 409014703 YDPTYIKSYZVCOP-WGOQTCKBSA-N 496.538 6.050 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccc(Cl)cc2)cc1 409083469 AQJXRDSFUMDDDQ-ROUUACIJSA-N 455.027 5.778 0 40 JKAB CCCc1sc2nc(SCc3cccc(Cl)c3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409120100 VCAJDOLIZSHOBO-UHFFFAOYSA-N 475.466 7.307 0 40 JKAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccc1Cl 409122971 CVHFXHHZUKDSKU-UHFFFAOYSA-N 483.804 5.159 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(CC(=O)N3CCCCCC3)c12 409125392 DBXHZNTZGSFMQY-HMAPJEAMSA-N 467.635 5.299 0 40 JKAB COc1ccc(OC)c([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)c1 409173969 OIWRBHUSJLDMRD-LJAQVGFWSA-N 464.565 6.378 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Br)cc1 409174818 VQJYBXHYAQFTMW-FYJGNVAPSA-N 497.776 6.087 0 40 JKAB CCOc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(OC(C)=O)cc3)c3ccccc3n2)cc1 409184263 WOLJFUNTYRJZQD-UHFFFAOYSA-N 469.493 5.266 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O 409232367 OHEPQLGBFOASMC-CPNJWEJPSA-N 492.391 5.110 0 40 JKAB COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl 409239009 YJBUPXGIEMRKPM-LZYBPNLTSA-N 486.760 5.435 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O)Nc1cccc2ccccc12 409355285 JVSVITZVWNASNT-UNOMPAQXSA-N 456.445 5.534 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)C2CCCCC2)c(C)c1 409367407 XKJOXECFZRDXFO-UHFFFAOYSA-N 463.043 5.536 0 40 JKAB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)o1 409389421 AZJLEFCRAABFTJ-QRVIBDJDSA-N 472.522 5.306 0 40 JKAB CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OCC 604381423 RRBISTZDGPMZFF-FQPCFBMWSA-N 462.564 5.858 0 40 JKAB biogenic,in-vitro Cc1c(C(=O)Nc2ccc(-n3ccnc3C(C)C)cc2)cccc1-c1ccc(OC(F)(F)F)cc1 643551926 RJDCSDIBEBQHJK-UHFFFAOYSA-N 479.502 7.122 0 40 JKAB O=C1NC[C@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)c1ccc(F)cc1)C2 643558559 FNPWDXAWQVGEIU-VWLOTQADSA-N 458.961 5.084 0 40 JKAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)Cc2cccc(C)c2)Cc2cc(F)c(F)cc21 643581655 ZPFUMSRYOWQHQF-UHFFFAOYSA-N 485.619 5.092 0 40 JKAB CC(C)C(=O)NC1(C(=O)N2CCC(c3cccc(Nc4ncc(Cl)s4)n3)CC2)CCCCC1 2037835007 QQSXZOHAJNOJOF-UHFFFAOYSA-N 490.073 5.116 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1 921713 CPSMTVFQWJKOOH-RUZDIDTESA-N 490.991 5.170 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1 1223725 ITBWBWBNHZIDDW-UHFFFAOYSA-N 480.977 5.092 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccncc2)N(C(=O)Cc2cccs2)c2cccc(C)c2C)cc1 1354165 YJDPMYQDPRWJSJ-MUUNZHRXSA-N 499.636 5.402 0 40 JKAB CCOc1ccc(-c2cc(C)n3nc(C(=O)N(Cc4ccccc4)c4ccccc4)cc3n2)cc1 1413566 SRHDIVQNZJMCNG-UHFFFAOYSA-N 462.553 5.950 0 40 JKAB CC(=O)Oc1c(Br)cc2c(c1Br)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 1425518 YFXBZZWBPIJJDQ-WTQHVZSLSA-N 470.201 5.562 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(Cl)cc1Cl 1840334 NWPHNGZPDLLZPV-UHFFFAOYSA-N 476.351 6.129 0 40 JKAB Cc1sc2nc(SCc3ccc(Cl)cc3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1 1927661 XJAUINVVXCEZRJ-UHFFFAOYSA-N 475.038 7.368 0 40 JKAB CCCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C(C)(C)C)C3)cc1 1944456 WMUOGKCRWADYIJ-GOSISDBHSA-N 457.636 6.046 0 40 JKAB COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 2088763 QVXMYIZFBUEIRC-UHFFFAOYSA-N 496.824 7.629 0 40 JKAB Cc1c(CCC(=O)N[C@H](C(=O)O)c2ccccc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 2123897 PLCQFHMTOTVIMM-QHCPKHFHSA-N 475.541 5.328 0 40 JKAB biogenic CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 2195927 DMKVYYJHINVJPO-JOCHJYFZSA-N 488.952 6.205 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)Nc4cccc(Cl)c4)ncnc3c2c2c1CCC2 2233424 NFSSQYDWGGHYCW-UHFFFAOYSA-N 483.062 6.311 0 40 JKAB O=c1c2c3c(sc2nc(SC[C@H]2CCCCO2)n1-c1ccc(Br)cc1)CCCC3 2334949 IBEBTEFVQWSFDQ-MRXNPFEDSA-N 491.476 5.750 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(OCc5c(F)cccc5Cl)ccc34)c(=O)oc12 2348517 CNWYPPQZRLVLJC-UHFFFAOYSA-N 478.859 5.947 0 40 JKAB COc1ccccc1NC(=O)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 2360308 IJAUCCDBHJCLBA-UHFFFAOYSA-N 475.592 6.980 0 40 JKAB CC[C@@H](C)NC(=O)c1c(N)n(-c2ccc(Cl)c(C(F)(F)F)c2)c2nc3ccccc3nc12 2368430 DOWSVBQWGPYFKC-LLVKDONJSA-N 461.875 5.356 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)c1ccccc1Br 2373858 UFVDKRAQLPRHHJ-UHFFFAOYSA-N 475.820 6.749 0 40 JKAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 2395619 OGFPLRAZAONDIM-QFIPXVFZSA-N 497.975 5.716 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Cl)c2)cc1OC 2411732 IQJLLWGSYWQOPV-XMMPIXPASA-N 475.928 5.252 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCOC(C)C)ccc1OCC(C)C 2417604 MWYUNZBKPLZJJP-AREMUKBSSA-N 493.600 5.505 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1C 2450507 RGKQPPJGQRLNHN-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc(OC(F)(F)F)cc4)cc23)cc1 2586520 OSDCXLXIEYETJD-UHFFFAOYSA-N 490.485 6.200 0 40 JKAB O=C(CN(c1ccc(SC(F)F)cc1)c1nc2ccccc2s1)NCc1ccc2c(c1)OCO2 2630044 YVWGBAOSCOPBDQ-UHFFFAOYSA-N 499.564 5.794 0 40 JKAB CC(C)CNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1 2650524 IHUBSYUEARRZHD-UHFFFAOYSA-N 457.043 5.750 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccc(Cl)cc2Cl)cc1 2684529 GMMGQMHMFVDNQI-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc3ccccc3c2)sc2c1CC[C@@H](C(C)(C)C)C2 2745342 QDJLPINCYUNAFM-GOSISDBHSA-N 451.588 5.856 0 40 JKAB CCc1ccc(N[C@H](CC(=O)c2ccc(CC)cc2)c2ccc(I)cc2)cc1 3193957 ZTSAFROUOOZZQW-XMMPIXPASA-N 483.393 6.842 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)cc12 3207354 KFYRPGOCCXMEFF-UHFFFAOYSA-N 486.519 5.503 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccccc1 3291664 ZFEAZCLCUICVPI-SWDTZWKESA-N 469.459 5.959 0 40 JKAB CCc1ccc(-c2nc(NC(=O)CSC(c3ccc(F)cc3)c3ccc(F)cc3)sc2C)cc1 3330257 YATFWMFGAHYUOR-UHFFFAOYSA-N 494.632 7.420 0 40 JKAB CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1 3367128 FWLRJLOKSMAHAL-UHFFFAOYSA-N 458.992 5.066 0 40 JKAB CCCn1c(C)cc(-c2csc(NC(=O)c3cc(-c4ccc(OC)cc4)nc4ccccc34)n2)c1C 3446223 ILVLYOITFLXTQG-UHFFFAOYSA-N 496.636 7.115 0 40 JKAB COc1ccc(CCN2[C@H](CC(=O)c3ccccc3)CCC[C@H]2CC(=O)c2ccccc2)cc1OC 4974263 YKGUBONTOOBZNT-SVBPBHIXSA-N 485.624 6.015 0 40 JKAB CC(C)(C)c1ccc2c(c1)OCc1n[nH]c(n1)COc1cc(C(C)(C)C)ccc1OCCOCCO2 5823169 PDNKHMUOJIIFNM-UHFFFAOYSA-N 495.620 5.346 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc3c(C)cc4cc(CC)ccc4n23)sc(C)c1C 6135383 NDAZMEPFNOCMAO-UHFFFAOYSA-N 482.631 5.339 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 6297387 WRDDYOOBLSTLKB-UHFFFAOYSA-N 495.629 6.766 0 40 JKAB Cc1ccc2oc(C(=O)c3cccc(Cl)c3)c(-c3cnc4c(c3)COc3ccccc3-4)c2c1 8411665 ZXQNEKHJIJJRKG-UHFFFAOYSA-N 451.909 7.247 0 40 JKAB COc1ccc2c(c1)c(CC(=O)NCCSc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 8426655 FCRUDPDBXUYKNG-UHFFFAOYSA-N 493.028 5.751 0 40 JKAB biogenic,in-vitro COc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1c1cccc(Br)c1 8427267 WXNBHDYGURSFBC-NRFANRHFSA-N 486.207 6.576 0 40 JKAB Cc1cccc(N(C(=O)COc2ccccc2)[C@H]2[C@H](Oc3ccccc3)C(=O)N2c2cccc(C)c2)c1 8439679 RFNWERHKORQZJD-XZWHSSHBSA-N 492.575 5.536 0 40 JKAB CCOc1ccccc1NC(=O)c1cccc(NC(=O)[C@@H](C)c2cccc(C(=O)c3ccccc3)c2)c1 8452553 WVICUMTXMVRULP-NRFANRHFSA-N 492.575 6.311 0 40 JKAB COc1cc2c(cc1NS(=O)(=O)c1ccc(I)cc1)oc1ccccc12 8674481 SSOXQOMGLUDSSQ-UHFFFAOYSA-N 479.295 5.000 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2ccc(OC)cc2)CC1=O 8755401 YKZCHYMTNUGMFY-QHCPKHFHSA-N 483.612 5.987 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=O)C(Oc4ccccc4)Oc4ccccc4)cc3O)nc2c1 8767562 FYRNYMGJPIZFLH-UHFFFAOYSA-N 480.520 6.240 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3Cc3c(C)c(C)cc(C)c3C)CC2=O)cc1 8828181 SYGIMFWMMNIVFD-JOCHJYFZSA-N 453.586 5.847 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 8832447 GVVKFLOIAFIBKT-LLVKDONJSA-N 465.413 5.021 0 40 JKAB CC1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1 8835738 RVEKBFWSQMHBMJ-UHFFFAOYSA-N 488.440 6.617 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1OC 8969120 XADRVDGCPASHLF-VWLOTQADSA-N 486.531 6.248 0 40 JKAB CCCCN(CCCC)C(=O)CSc1ncnc2c1sc1nc(CCC)c3c(c12)CCCC3 9008093 WDQOILKNGUGRTG-UHFFFAOYSA-N 484.735 6.592 0 40 JKAB COc1ccc(OC)c(-c2noc(CSc3nnc(-c4ccccc4)n3-c3ccc(C)cc3)n2)c1 9185068 GWZGQPFUSGUMPT-UHFFFAOYSA-N 485.569 5.602 0 40 JKAB Cc1nc2cc(NC(=O)CSc3nnc(-c4cc5ccccc5o4)n3-c3ccccc3)ccc2[nH]1 9189759 RNXKRWUONQVJOR-UHFFFAOYSA-N 480.553 5.596 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cc(Cl)ccc2C)cc1 9238170 CQNNOXMZCOODKI-YADHBBJMSA-N 476.005 5.613 0 40 JKAB COc1cccc(-c2c(NC(=O)c3cc(OC)c(OC)c(OC)c3)oc3ccc(Cl)cc3c2=O)c1 9253853 YWKPJHRZWMBZRP-UHFFFAOYSA-N 495.915 5.400 0 40 JKAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCc2ccccc2)cc1 9288222 MSNYVXVCRFOBCC-AREMUKBSSA-N 469.541 5.094 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2ccc(C)c(C)c2)cc1 9295373 UFZNPVSEKAMSKR-LOSJGSFVSA-N 485.613 5.180 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 9309370 ZIUFXDOQFWGSFC-UHFFFAOYSA-N 470.642 6.579 0 40 JKAB O=C(Cn1c2c(sc1=O)[C@H]1c3ccccc3OC[C@@H]1CS2)Nc1cc(Cl)ccc1Cl 9346031 IGAPDPNDRNAMHU-ADLMAVQZSA-N 479.410 5.102 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1 9354601 JGWJXTBUZUGOLO-UHFFFAOYSA-N 456.567 6.472 0 40 JKAB CC(C)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n2)cc1 9367501 PJLNVCJAOHKBRW-RTBURBONSA-N 497.686 5.852 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12)c1cc(Br)ccc1Cl 9413865 PFVPXGKCTDADMG-UHFFFAOYSA-N 487.712 6.492 0 40 JKAB Cc1nc(NCC(=O)Nc2ccccc2Br)c2c(-c3cccs3)csc2n1 9441917 SIVBKPXJOOAGMU-UHFFFAOYSA-N 459.394 5.541 0 40 JKAB O=C(CC1(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)CCCC1)NC1CC1 9477218 RKARMHPHIZWWDM-UHFFFAOYSA-N 473.495 5.125 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc(-c3ccc4c(c3)OCO4)o2)c2ccccc2)c1 9480922 NVEUFWLVWFZNES-QFIPXVFZSA-N 459.527 5.554 0 40 JKAB O=C(CCC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 9539417 PREMRYLIDDYEID-UHFFFAOYSA-N 494.466 5.247 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)c3c[nH]c4ccccc34)n2-c2ccccc2F)cc1 9672639 FSCRPXMYFWQHIM-UHFFFAOYSA-N 488.544 5.450 0 40 JKAB COCCn1c(-c2ccc(F)cc2)cnc1NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 9720971 GRZNZHWFQIDFOU-UHFFFAOYSA-N 453.602 6.248 0 40 JKAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 9788779 ZZAMLSAYBIQRRZ-UHFFFAOYSA-N 450.992 5.275 0 40 JKAB O=C(COC(=O)c1ccccc1Sc1ncnc2sc3c(c12)CCC3)Nc1cccnc1Cl 9960433 XQSXSMBJPWWDSQ-UHFFFAOYSA-N 497.001 5.175 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3C)nc(N[C@@H](C)C(=O)Nc3ccccc3)n2)c(C)c1 10059963 KWJOXUJLQBWYCJ-NRFANRHFSA-N 481.604 6.032 0 40 JKAB CCCCCCC1CCC(C(=O)N[C@@H](C(=O)Nc2ccc(Br)c(C)c2)C(C)C)CC1 10490687 KAFCXAMMJWBQFB-YABDQXBESA-N 479.503 6.614 0 40 JKAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CSc2nncn2-c2ccccc2)cc1 10552059 SVGJBSOSLJKULU-UHFFFAOYSA-N 480.977 5.843 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)c3ccc(Br)cc3)ccc12 11866674 JJMCMXYMVFGYMC-UHFFFAOYSA-N 477.354 6.025 0 40 JKAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)CSCc3ccccc3)n2)cc1OC 12442285 CQPVLYXLNGZJQR-UHFFFAOYSA-N 480.615 5.193 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)N(C)c4nc(-c5ccccc5)cs4)c23)cc1 12469674 SWKISDRKBBXQGT-UHFFFAOYSA-N 488.663 6.545 0 40 JKAB Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2ccccc2Cl)c(C)c1 12474014 WVLQHWZXWDIYOK-UHFFFAOYSA-N 496.011 6.020 0 40 JKAB Cc1ccc(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1C 12483359 ALNMNHXTKSWHKG-MHZLTWQESA-N 460.643 6.131 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1 12498931 QVAGCUNLYVRMRC-UHFFFAOYSA-N 494.620 6.098 0 40 JKAB CCc1nc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c2c(CC)c(C)sc2n1 12500072 HCFJSHIVKQZXGP-UHFFFAOYSA-N 474.866 6.816 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1 12600724 DNHXEOSGRONDBD-PCCBWWKXSA-N 482.738 7.018 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CC2)NC1CCCC1 12653278 UPMKLFLHIGKJID-OBGWFSINSA-N 460.961 5.591 0 40 JKAB CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 12654597 PBWOIPCULUXTNY-JPZUXHSHSA-N 456.755 8.596 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12795903 ZRRNAAQASLPKIH-CQSZACIVSA-N 471.007 5.498 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1 12908646 RITZWLHONDPMBH-UHFFFAOYSA-N 470.044 6.861 0 40 JKAB FC(F)(F)c1cnc(Oc2ccc(-c3nccc(-c4ccc(Cl)cc4Cl)n3)cc2)c(Cl)c1 12958437 KQJQWTYAAYCSOJ-UHFFFAOYSA-N 496.703 7.977 0 40 JKAB O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C1(c2ccc(Cl)cc2)CCC1 13097574 LPBBNJYVXRCJOK-UHFFFAOYSA-N 450.947 5.470 0 40 JKAB COc1ccc(N(Cc2c(C)nn(-c3ccccc3)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 13150433 UZWVJVNMCYOPSJ-UHFFFAOYSA-N 482.005 5.547 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccc(OC)c2)c1 13497945 ZUMANRLKOXTDPL-HHHXNRCGSA-N 492.641 5.137 0 40 JKAB Cc1cc(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)n1C[C@H]1CCCO1 13526572 ZDHXSLJKITZJAL-HSZRJFAPSA-N 471.626 6.316 0 40 JKAB Cn1c(SCc2ccccc2)nnc1C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 13565125 KVMKIBHUWYUMRA-UHFFFAOYSA-N 460.525 5.146 0 40 JKAB COc1ccc(-c2nc(/N=c3\cc(-c4ccc5c(c4)OCO5)oc4ccccc34)sc2C)c(OC)c1 13576402 KVPNHACCLMRCIC-XHLNEMQHSA-N 498.560 6.510 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)c2)cc1 13648738 DYFMUDZQCMRPDZ-LJQANCHMSA-N 450.604 5.584 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)cc1C 13954479 TWZZWCQAVIVQGT-UHFFFAOYSA-N 462.553 5.569 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1 14269732 SKKZBLMLYJOPOV-UHFFFAOYSA-N 473.554 5.437 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(O)cc3O)n2[C@H]2CCCC[C@@H]2C)cc1 14357835 PJQAJLFMQQEJDB-YWZLYKJASA-N 453.564 5.091 0 40 JKAB CCOc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc(Br)c1OCC 15016199 BHORDBFTYOBZPX-UHFFFAOYSA-N 489.413 7.389 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 15084334 BGBZNKDSDIKUPA-UHFFFAOYSA-N 481.323 5.052 0 40 JKAB CSc1ccc(Cl)c(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c1 15910203 GEENWTBPTURPBB-FQEVSTJZSA-N 489.380 5.843 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3F)nc3ccccc32)cc1 15979611 ICXIPCZLEWWTKQ-UHFFFAOYSA-N 457.477 5.572 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)ccc3o2)cc1 16691929 HYEMOEGPMULYTE-LHHJGKSTSA-N 477.973 6.073 0 40 JKAB CCn1c(S[C@@H](C)C(=O)Nc2ccccc2Sc2ccccc2)nnc1-c1ccccc1OC 16863401 XQGHAQSSYPCMCP-SFHVURJKSA-N 490.654 6.244 0 40 JKAB COc1ccc(-n2c(SCC(=O)OCc3ccccc3)nnc2-c2c[nH]c3ccccc23)cc1 16955049 GYDUOLOQNRCBQX-UHFFFAOYSA-N 470.554 5.260 0 40 JKAB Cc1cc(N(C)C)nc(Nc2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)n1 17013797 VAUOCIRJZDYMPZ-UHFFFAOYSA-N 475.574 5.188 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1ccc(Br)cc1 18188174 RQHFDMPZWSUWKG-DSNGMDLFSA-N 499.364 5.653 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCSCc2ccc(Cl)cc2)cc1 19856912 SHROLQILEWBHMV-UHFFFAOYSA-N 489.062 5.137 0 40 JKAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 20139835 NNCLICHEZUUCKF-UHFFFAOYSA-N 452.304 6.022 0 40 JKAB COc1ccc(CCn2c(C3CCN(Cc4ccc(F)cc4Cl)CC3)n[nH]c2=S)cc1OC 20259059 BPOLOBDYELALTQ-UHFFFAOYSA-N 491.032 5.373 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(Cl)cc3Cl)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448563 WHPUFULTJYQZBN-CYBMUJFWSA-N 495.815 6.039 0 40 JKAB Cc1ccc([C@@H]2CC(=O)c3cn4nc(SCc5ccc(Br)cc5)nc4nc3C2)cc1 20632478 BBHDHLRMTPNEOV-KRWDZBQOSA-N 479.403 5.400 0 40 JKAB CC[S@@](=O)c1ccccc1C(=O)O[C@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1 22227683 FGYZYZRWDMZEAH-UGDMGKLASA-N 455.963 5.313 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)COc2c(C)cc(C)cc2Cl)cc1 22534673 YLQPANRPHJEZOK-UHFFFAOYSA-N 452.938 5.141 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 22563878 ZWIDIRKJRQFCSB-FMIVXFBMSA-N 457.357 6.952 0 40 JKAB Fc1ccc(-c2csc3ncnc(Sc4nnc(-c5cccs5)n4C4CC4)c23)cc1 24759118 ACLOCBRBYRFMIV-UHFFFAOYSA-N 451.577 6.304 0 40 JKAB CC1=C(C(=O)OC(C)C)C(c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(C(=O)OC(C)C)=C(C)N1 26963049 MARBJQIGPCMTAJ-UHFFFAOYSA-N 492.399 6.391 0 40 JKAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 29765779 ILTPGYOZQIOZDP-QPJJXVBHSA-N 485.515 5.326 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c2ccccc2)cc1 30852534 HRVYUWVRHVPKQH-MHZLTWQESA-N 470.594 5.340 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)c3cccc(I)c3)sc2c1 32119249 XLXHGMNVQUBZKF-UHFFFAOYSA-N 495.411 5.370 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)Nc2ccc(Nc3ccccc3)cc2)cs1 32904333 KTNRCILSNCLZLI-WUKNDPDISA-N 454.555 6.223 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccccc3F)cc2s1)Nc1ccccc1F 33018398 XWWKLUXZZUCQSS-UHFFFAOYSA-N 470.526 5.949 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 33403870 UXTDXTXEBXJQLO-UHFFFAOYSA-N 459.845 6.569 0 40 JKAB Cc1cc2cc(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C 33937248 AROSIMDYIAPRSY-AOYPEHQESA-N 492.668 5.015 0 40 JKAB COc1ccc(CCn2cnc3c4ccccc4n(Cc4ccc(F)cc4Cl)c3c2=O)cc1OC 35400269 PJAMNIRYGDOEEQ-UHFFFAOYSA-N 491.950 5.452 0 40 JKAB CC(C)(C)c1cc(-c2nc3ncccn3c2Nc2ccc(Br)cc2)cc(C(C)(C)C)c1O 35615911 QLSFCYKINGXONZ-UHFFFAOYSA-N 493.449 7.203 0 40 JKAB COc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(SC)cc3)no2)c1 38487242 CSJXVBVFJBTPSX-UHFFFAOYSA-N 473.601 5.021 0 40 JKAB CCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 39985430 GSHIIJIPNKVVEA-UHFFFAOYSA-N 479.385 5.435 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=O)CSc3ccc(Cl)cc3)cccc2c1Cl 57316069 SZHXGUITULAFLS-UHFFFAOYSA-N 467.443 6.467 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1 57425423 LBARTHXSXPSGCX-UHFFFAOYSA-N 455.992 5.199 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1 67689394 ZGRZUJDGROJEKH-LJQANCHMSA-N 492.044 5.328 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(CCc3cccc(F)c3)C(=O)c3ccc(OCC(C)C)cc3)cc2c1 95951671 AXKZHPRIYSYDHF-UHFFFAOYSA-N 486.587 5.896 0 40 JKAB O=C1c2nn(-c3ccccc3)c(-c3cccs3)c2[C@@H](c2cccc(O)c2)N1c1nccs1 96336163 JJUCLHXFYRTLEU-OAQYLSRUSA-N 456.552 5.513 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1Cc1c(F)cccc1Cl 98087015 CUWAXSHIAYEQLU-UUYOSTAYSA-N 488.367 6.948 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(O)=C2[C@H]1c1cccc(Cl)c1 100426780 SROHGBSEHMNVCT-UZTOHYMASA-N 477.391 7.563 0 40 JKAB COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3N=C3CC(C)(C)CC(O)=C32)cc1OC 102881814 FLAAVFCBWBOASF-MUUNZHRXSA-N 482.580 6.806 0 40 JKAB O=C(COc1cccc(C(F)(F)F)c1)/N=c1\c2c3c(sc2nc2n1CCCCC2)CCCC3 103455378 HWPIEUGBWPTAIE-QUPMIFSKSA-N 475.536 5.228 0 40 JKAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OC 106700486 AZXKDJAEJFLVGM-OCKHKDLRSA-N 496.368 5.180 0 40 JKAB Clc1cccc(COc2ccc3ccccc3c2CNc2ccc(Br)cc2)c1 107029176 OYXVVSHYDYLUBW-UHFFFAOYSA-N 452.779 7.447 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1C 108234388 GSONJYRGYSXYAZ-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CCCO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@@H](CC)C(C)C)C1 118913402 KIPSMTPEMGYLOP-UMWFLQPWSA-N 454.783 9.235 0 40 JKAB C[C@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(O)(c1ccccc1)c1ccccc1 118927392 AWOIZWYFDCFUTJ-UURBFDEQSA-N 484.724 7.499 0 40 JKAB C[C@H](O)Cc1ccccc1CC[C@@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 205478136 RWRGFZSADIWLFS-LXYVAKDESA-N 458.001 6.648 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C1=O)N1CCCCC1 205805926 UEWZFBXITDEVHF-FYJGNVAPSA-N 488.968 5.107 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2cc(Cl)cc(Cl)c2)cc1 213714801 TZRDBUPKYSPKBC-KRWDZBQOSA-N 477.413 5.375 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)Nc4cccc5ncccc45)sc3n2)cc1 215674803 KTTIESRCMNVJRF-UHFFFAOYSA-N 494.498 6.373 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 222523518 WUXZGHHNKWYWJP-PMERELPUSA-N 498.667 5.717 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 222631279 HDOLYWTXPPUWJB-AREMUKBSSA-N 463.021 5.295 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 222679667 OWOGJWXJLOBCPS-LBPRGKRZSA-N 494.271 5.697 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222991886 GOOQUPBAYARNDE-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223010128 DKEJOXZFBOLHCT-MRXNPFEDSA-N 499.866 6.138 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223347994 IYZPBIQRNDRXJR-NRFANRHFSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 223356177 KYQRMPWCUAOWCQ-VWLOTQADSA-N 465.037 6.148 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223411847 QYDJXHXPPPGAJE-KAYWLYCHSA-N 483.641 5.125 0 40 JKAB O=C(NCc1ccncc1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223427585 OAICJCGQISWKHS-LJAQVGFWSA-N 498.026 5.754 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3cccc4ccccc34)c(Cl)c2)cc1 223550210 UICUFHFWRALPNX-UHFFFAOYSA-N 495.000 5.411 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223805392 SRTOVKBTNRVBNE-HSZRJFAPSA-N 492.019 5.177 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 223924856 WSVOUQIZFXLTDI-IBGZPJMESA-N 473.455 5.449 0 40 JKAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc2c3c(cccc13)CC2 224018941 VJJITEKIHUTISA-UHFFFAOYSA-N 494.975 5.565 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 224021390 AWXWFCNUFFXLSF-VWLOTQADSA-N 483.439 5.702 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 224202258 CITBHGNCHWGFKY-AREMUKBSSA-N 463.021 5.439 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc2ccccc2c1Br 224212679 JPYUGDQWVKXLDZ-JOCHJYFZSA-N 497.433 5.233 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 224276321 HEJNNUYPBGEWPL-SANMLTNESA-N 493.047 5.502 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 224278937 MCOKOZXIVANVPE-AREMUKBSSA-N 463.021 5.357 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 224285109 HPNISGSYGJALSC-XMMPIXPASA-N 482.983 5.024 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 224423649 LOIIEPZCIXQINM-NRFANRHFSA-N 451.394 5.096 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 224437671 WRNZXQBTPZQPAT-IBGZPJMESA-N 459.776 5.272 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1C1CCCCC1 224462045 ZHMPFZGKXBXSIV-LOSJGSFVSA-N 465.066 6.836 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 224556839 MSZQMLLVPWCMRO-VWLOTQADSA-N 468.663 5.185 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224724291 XIYIGOBGMISYKW-IBGZPJMESA-N 487.482 5.621 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224780966 JXBRLDRVVZWBMJ-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 224849642 SPKCCYONAGHIOB-SANMLTNESA-N 463.021 5.437 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224932547 GWUZFOMXLXXTON-MHZLTWQESA-N 492.660 5.781 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1 224986951 RONSDMXECFOXEM-UHFFFAOYSA-N 458.967 5.245 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C)c(C)c1 225056673 PSZFGHFSBVLHJF-SANMLTNESA-N 450.623 5.247 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)cc1C 225070173 VFQVZRDCMCRRIH-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 225099850 QNHBAQLADWMAST-RUZDIDTESA-N 452.664 5.485 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1 225168720 XCIGUESAFHGOGG-HXUWFJFHSA-N 468.613 5.368 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225242917 ZPEGUCJDGSZVLB-SSEXGKCCSA-N 498.667 5.717 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 225251435 QQEKYTTVNVAUMA-OAQYLSRUSA-N 451.007 5.046 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 225513968 JLFJIZLRNRYUNB-SANMLTNESA-N 497.010 5.414 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)C(Cc1ccccc1)(Cc1ccccc1)c1ccccc1 225944181 JQSXZZHWUBIFLR-UHFFFAOYSA-N 475.510 6.947 0 40 JKAB Cc1cc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(O)nc2cc1C 253500459 PGSNHSLHVLPSHU-AOYPEHQESA-N 492.668 5.255 0 40 JKAB Cc1cc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccccc3Cl)o2)c2c(C)noc2n1 257216175 CTLKEVHATSBZON-HXUWFJFHSA-N 450.926 5.439 0 40 JKAB Cc1c(C)n(C)c2ccc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(Cl)c5)n4)C3)cc12 257219166 DFVUNXCUNIPWMI-QFIPXVFZSA-N 458.005 6.530 0 40 JKAB CC(C)C(=O)N[C@]1(C)C[C@H](c2cc(Cl)cc(Br)c2O)O[C@@H]2C[C@H](C)CC[C@H]21 257268324 MLDZZYJOCPQTRV-UMGDAMFDSA-N 458.824 5.605 0 40 JKAB CC(C)CN1C[C@@]2(CCN(C(=O)CC(F)(F)F)[C@@H](c3ccccc3)C2)N(c2ccccc2)C1=O 257283915 PALVMLAKTBQOCM-RDGATRHJSA-N 473.539 5.640 0 40 JKAB O=C(N1CCC[C@@H](Cc2ccc3cnccc3c2)CC1)C1(Cc2ccc(F)cc2)CCOCC1 257313194 URJBPAGVPWGXPH-JOCHJYFZSA-N 460.593 5.585 0 40 JKAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260912199 ANGCPGAFBMHTJK-GOTSBHOMSA-N 493.069 5.040 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(F)cccc3F)ccc2Cl)cc1C 408546053 PVJNGYDGCIHLMG-UHFFFAOYSA-N 450.894 5.288 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)ccc21 408575519 NUIBCMRKNKRADN-UHFFFAOYSA-N 471.025 8.012 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)o1 408634063 OJQKHUHUSRZMAG-ODLFYWEKSA-N 472.353 6.565 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Br)cc4)C3)cc2)c1 408650129 ZNOTYXXNCGMWCH-QGZVFWFLSA-N 465.347 5.541 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Br)cc3)n2)cc1 408694275 IGKWGQMICPWFFF-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)[C@H]1C[C@H](O)CN1C(=O)Oc1ccccc1 408737003 KQQDXUAKBKRYES-RBBKRZOGSA-N 485.565 5.050 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S1 408804478 AHVJHRAJRQWKRF-UHFFFAOYSA-N 454.575 5.770 0 40 JKAB Cc1cc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)ccc1Br 408858711 OOOJYFFVMLOSCS-UHFFFAOYSA-N 464.407 5.332 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(Cl)cc3)N2[C@@H]1c1cccc(Br)c1 408991572 QMLFICSDDVUCHX-HXUWFJFHSA-N 489.822 6.398 0 40 JKAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)c1ccc(C2CCCCC2)cc1 409000552 XJKATQYQVOOEQC-MHZLTWQESA-N 469.581 5.502 0 40 JKAB Cc1cccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 409006132 MLCDBIONCACIAI-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB Cc1ccc(C)c(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 409006384 NMDUQMCZSAKMQZ-UHFFFAOYSA-N 495.403 5.579 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1Cl 409020274 NKESVABIDHTXKZ-YQODDJSKSA-N 472.994 5.809 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3c(CC)cccc23)C1=O 409145105 PZGXBNJGCTUCLJ-XKZIYDEJSA-N 487.452 7.395 0 40 JKAB O=C1S[C@@H](Cc2ccccc2OCc2ccccc2F)C(=O)N1Cc1ccc(Cl)cc1 409149871 TXHQKWAYBCTEFE-QFIPXVFZSA-N 455.938 5.865 0 40 JKAB O=C(CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 409175176 WWWUUZDFCOCFAQ-DEOSSOPVSA-N 456.325 5.880 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C(=O)O[C@@H](C(=O)c3ccc(C)c(C)c3)c3ccccc3)c2)cc1 409176907 APLFFFZSPGAUGZ-GDLZYMKVSA-N 477.560 6.645 0 40 JKAB CC(C)c1cc(I)ccc1NC(=O)CSc1ccc2ccccc2c1 409177072 CEIHNBZTCVZDAN-UHFFFAOYSA-N 461.368 6.299 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C1=O 409214820 ZCVUTBAXHOWDKQ-GEWRUKCFSA-N 497.016 6.029 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1c1cccc(Cl)c1 409215265 WJBROFLLYKRWJC-UFFVCSGVSA-N 490.795 7.467 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409267986 YMVZSGHGVCGUDI-UHFFFAOYSA-N 487.427 6.947 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2c(C)cccc2CC)n1CC 409343727 HYIOKCUSKDNYCQ-UHFFFAOYSA-N 468.623 5.186 0 40 JKAB CC(C)(C)OC(=O)N1CCN(CC2=CC(C)(C)N(C(=O)c3ccccc3)c3ccccc32)CC1 584906302 UPDDPJMHRLRGKS-UHFFFAOYSA-N 461.606 5.062 0 40 JKAB Cc1nc(Nc2nc(C)c(C)s2)cc([C@@H]2CCCCN2C(=O)/C=C/c2csc(C)n2)n1 585291819 SZIKHQHYRGVVBV-SGQUHAKNSA-N 454.625 5.134 0 40 JKAB COC[C@@H](C)Oc1ccc(NC(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2C)cc1 643551975 WZSZARCKYHTNGU-MRXNPFEDSA-N 459.464 6.227 0 40 JKAB CCn1cnc2cc(C(=O)N3CCCCCOc4ccccc4Oc4ncccc4C3)ccc21 643563109 VKLYEUXJUCGJQN-UHFFFAOYSA-N 456.546 5.449 0 40 JKAB CC(C)CCN1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)Cc1ccc3c(c1)OCCCO3)C2 643567387 FDKDNNNUNIXEIA-FTJBHMTQSA-N 491.676 5.114 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)Cc1c(F)cccc1Cl 643584044 JFJSUUJCBZSXCO-IBGZPJMESA-N 475.004 5.210 0 40 JKAB COc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1cc(OC)c(O)c(Br)c1Cl 624375 VPYOQIZHGGFJMT-NRFANRHFSA-N 489.753 5.596 0 40 JKAB CCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(SCC(=O)c3ccc(OC)cc3)nc2s1 641445 XGQRFQXCNQGWHC-UHFFFAOYSA-N 471.003 5.647 0 40 JKAB COC(=O)c1ccc(NC(=O)c2c(NC(=O)c3cccc(F)c3)sc3c2CCCC3)cc1 644127 WTGIYJIMDWYZBM-UHFFFAOYSA-N 452.507 5.057 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCC(C)CC4)c(Cl)c3N2)cc1OC 867100 OOJPENVCNSERCZ-PBHICJAKSA-N 486.922 5.086 0 40 JKAB COc1ccc(CN(CC[C@@H](c2ccc(OC(C)C)cc2)c2ccccc2OC)C(C)=O)cc1 1322687 HTYLNQBFAPPYEB-MHZLTWQESA-N 461.602 6.062 0 40 JKAB COc1cc2cc(CN(Cc3cccs3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1OC 1335700 KCUVGXLFDCRYRA-UHFFFAOYSA-N 483.977 5.495 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCCC4)c1 1377456 JSKXPALTSXUNKW-UHFFFAOYSA-N 457.621 5.442 0 40 JKAB CCN(CC)C(=O)c1ccc(-c2nnc(Sc3nc4ccccc4s3)c3ccccc23)cc1 1782385 SESKUURVKPFCEP-UHFFFAOYSA-N 470.623 6.540 0 40 JKAB CCc1ccc(C(=O)COC(=O)c2ccc(COc3ccc(Br)cc3)cc2)cc1 1867202 CLEIUINRFWTWBW-UHFFFAOYSA-N 453.332 5.630 0 40 JKAB O=C1C(Nc2cccc(Br)c2)=C(Sc2ccccc2)C(=O)N1Cc1ccccc1 1907289 DIDOSOAEHKBJGS-UHFFFAOYSA-N 465.372 5.434 0 40 JKAB O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)c(Cl)c1 2056863 FRECNFBOYFQVNF-UHFFFAOYSA-N 454.140 6.805 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccc(Cl)cc5)cn24)CCCC3)cc1 2215604 BQMZUMMPNNRBMN-UHFFFAOYSA-N 494.038 7.934 0 40 JKAB CCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc(OC)c2)c2ccccc2)C[C@H]1C 2250681 NQDOWQKQMNQWID-DFHRPNOPSA-N 470.613 6.789 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)N4CCCC4)ncnc3c2c2c1COC(C)(C)C2 2329162 NBROWELEBIRZEB-UHFFFAOYSA-N 470.664 5.004 0 40 JKAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)ncnc32)cc1 2408575 OBKRFAZQYNZWDG-UHFFFAOYSA-N 477.899 5.527 0 40 JKAB O=c1c(Oc2ccccc2Br)coc2cc(OCc3ccc(F)cc3Cl)ccc12 2440423 NHSITYSETLZTSO-UHFFFAOYSA-N 475.697 6.719 0 40 JKAB biogenic COc1ccc(Cl)cc1-n1c(S[C@H](C)C(=O)c2ccc(C)cc2)nnc1-c1cccc(Cl)c1 2629350 VKEVPLKCSCCRJL-MRXNPFEDSA-N 498.435 6.922 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c(C)n1C[C@H]1CCCO1 2662290 JJVQYGKEBXCDJP-HXUWFJFHSA-N 491.592 5.041 0 40 JKAB COc1ccc(S(=O)(=O)c2c(Nc3ccccc3F)sc(C(=O)c3ccccc3)c2N)cc1 2694284 HQCDFHSBPLBMPJ-UHFFFAOYSA-N 482.558 5.285 0 40 JKAB CC[C@@H](C(=O)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccc(F)cc1)c1ccccc1 2724316 KCQLEIRZZURAMO-HYBUGGRVSA-N 481.365 5.652 0 40 JKAB C[C@H](NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)c1ccccc1 2737903 FMFVIQLGUXTQEU-ZDUSSCGKSA-N 489.295 5.669 0 40 JKAB O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NC1CCCCC1 2968011 MXXFHCHCBJVIJJ-OAQYLSRUSA-N 481.021 5.071 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2ccc(Oc3ccccc3)cc2)OC1=O 3208501 ZYWXVMBWIWUHJE-KQWNVCNZSA-N 455.901 5.971 0 40 JKAB CCN(CC)CCNC(=O)c1cc(Sc2nc3cc(Cl)ccc3s2)nc2ccccc12 3226964 BJVDZCDCFSPJLD-UHFFFAOYSA-N 471.051 5.721 0 40 JKAB O=C(Nc1nc2ccccc2s1)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 3250550 NGTQBCJROPRTGX-UHFFFAOYSA-N 478.382 5.656 0 40 JKAB CC(C)c1ccccc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3256517 SRXKRHXCESFQAO-UHFFFAOYSA-N 457.452 5.763 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 3287009 OFXZMBGONPECRJ-FQEVSTJZSA-N 453.542 5.848 0 40 JKAB CCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12 3309148 FSOJSJQQEWLMJY-UHFFFAOYSA-N 492.553 5.608 0 40 JKAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)NC(c1ccccc1)c1ccccc1 3371649 PPBXOTMJPXFPSS-UHFFFAOYSA-N 472.368 5.601 0 40 JKAB C[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)Nc1ccccc1-c1ccccc1 3373662 DMFOUPFNZQSCOO-YMNYDYPGSA-N 459.592 6.588 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2cccnc2)c(C)c1 3377901 PJJXRNDTQLCHMY-UHFFFAOYSA-N 484.412 5.984 0 40 JKAB Cc1ccc2nc(NC(=O)c3ccccc3SCC(=O)Nc3ccc4c(c3)OCO4)sc2c1 3422226 SFSYRUWPYPQWMD-UHFFFAOYSA-N 477.567 5.317 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)NCCc1ccc(Cl)cc1Cl 3533962 GOTAHHGLQGIQIL-UHFFFAOYSA-N 487.206 5.257 0 40 JKAB CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3ccc(SC)cc3)N2C1=O 3636876 UYLMOXRFMOOZJL-CTNGQTDRSA-N 452.601 5.191 0 40 JKAB Nc1nc2n(n1)[C@H](c1ccc(OCc3ccccc3)cc1)C[C@@H](c1ccc(Br)cc1)N2 3642484 PSQROQYUTWPKOZ-VXKWHMMOSA-N 476.378 5.348 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)c1 5946294 QTNDHCOTHJWYSO-UHFFFAOYSA-N 475.570 5.815 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccncc1 6289377 QWQYVXLSHHELCG-LPYMAVHISA-N 466.946 5.559 0 40 JKAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1cccc(Cl)c1 6442737 IORSXAMCIBRXSN-UHFFFAOYSA-N 492.988 5.414 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3)C2=O)c1 6886552 SOKILLOPRIOTOO-HZHRSRAPSA-N 458.539 5.249 0 40 JKAB COC(=O)Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2cccc(C)c2)s1 8715553 XELSIAUUVJKLAX-UHFFFAOYSA-N 468.538 5.663 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)c2)cs1 8754388 CCTGDNNGRWFTSF-UHFFFAOYSA-N 453.618 5.504 0 40 JKAB Cc1ccc(C(C)C)c(OCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 8756203 CFEOPHBUQXLTPO-OAQYLSRUSA-N 471.576 6.207 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)cc1C 8810524 SZVXMRDTMBCKKO-UHFFFAOYSA-N 467.349 5.802 0 40 JKAB Cc1nc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1I 8832022 UXCWFIVNWBFIBT-UHFFFAOYSA-N 473.097 5.814 0 40 JKAB CC(C(=O)Nc1ccc(NC(=O)c2ccccc2Cl)cc1)(c1ccccc1)c1ccccc1 8843196 WFPOZEYZZXSVMA-UHFFFAOYSA-N 454.957 6.537 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc(F)c(F)c4)nn3)s2)cc1 8875817 WODFKMBNGJZZKU-UHFFFAOYSA-N 484.553 5.593 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 9139611 QLWKYLCNAYXWJH-UHFFFAOYSA-N 455.798 6.046 0 40 JKAB O=C(CSc1nnc(C(c2ccccc2)c2ccccc2)o1)Nc1ccc(Cl)c(Cl)c1 9199937 KQZGVLQLSBOXQA-UHFFFAOYSA-N 470.381 6.287 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 9237965 MRZRUISVNYGDAP-NHCUHLMSSA-N 495.967 5.144 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1 9238155 PVDTUTJNZCWUJR-RTWAWAEBSA-N 495.530 5.670 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 9282945 OWVPAWQDGGJOBA-MRXNPFEDSA-N 479.552 5.908 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3-c3ccccc3)n2-c2ccccc2)cc1 9309163 FSAJGPSHJQKFEG-UHFFFAOYSA-N 476.605 6.641 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(OC)cc2)cc1 9309455 YDDMWNJLHVYKPC-UHFFFAOYSA-N 474.586 5.381 0 40 JKAB COc1ccc(OC)c([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)c1 9345282 KZUHWRCMBWUSEU-UIOOFZCWSA-N 498.608 5.886 0 40 JKAB O=S(=O)(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(F)cc1 9367631 OOVQDQWVRMSTIH-OAQYLSRUSA-N 459.340 5.128 0 40 JKAB Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc12 9427528 QFJZMUXKXUNBRD-UHFFFAOYSA-N 457.621 5.119 0 40 JKAB Cc1ccc(C(=O)Oc2ccc([C@H]3Oc4ccccc4[C@H]4CC(c5ccc(C)cc5)=NN43)cc2)cc1 9438762 ZHCWKUBSAVXAFK-PQHLKRTFSA-N 474.560 6.765 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12)c1cccc(C(F)(F)F)c1 9518479 PXKRHZVHBVDFGM-UHFFFAOYSA-N 468.387 5.685 0 40 JKAB Cn1cnnc1Sc1ccc(Cl)cc1NC(=O)c1ccccc1COc1ccccc1 9721765 HKKVDKYHWUWRQA-UHFFFAOYSA-N 450.951 5.451 0 40 JKAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Cl)n1C1CCCC1 9728840 SQZFKYCTPRJHEY-HNNXBMFYSA-N 459.019 5.183 0 40 JKAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)[C@@H](CC)c4ccccc4)c3)nc2s1 9858760 LSPLHKVGRVWKLS-QFIPXVFZSA-N 476.602 5.205 0 40 JKAB CCOc1cc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(=O)c1ccccc1OC 10002291 TVYQYPIAOOVBDI-DEDYPNTBSA-N 477.900 5.311 0 40 JKAB CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1 10253069 BLNGBTZYYPEWSE-UHFFFAOYSA-N 461.417 5.153 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 10449815 PWMHBWVHAWKNCN-QFIPXVFZSA-N 482.605 5.674 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nnc(COc4ccc(F)cc4)s3)cc12 12474968 PXSGRVYQMFOFMI-UHFFFAOYSA-N 465.535 5.217 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1csc(-c2ccc(Cl)cc2)n1 12485475 HRDAVSNKKBQWLC-UHFFFAOYSA-N 468.793 5.871 0 40 JKAB COc1cccc2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc(-c3ccccc3)nc12 12486294 AVGHUXMBFQZWSV-UHFFFAOYSA-N 469.488 6.055 0 40 JKAB Cc1nc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)c(Cl)cc1Cl 12532578 WAOAIBKFKCDSDV-UHFFFAOYSA-N 471.413 6.020 0 40 JKAB COc1ccc(Br)cc1CN(C)C(=O)c1cc(-c2cccnc2)nc2ccccc12 12533992 BLRHEGJHPJRKPC-UHFFFAOYSA-N 462.347 5.340 0 40 JKAB CCc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 12542534 SPSIGGQPZAVSSN-UHFFFAOYSA-N 467.573 5.354 0 40 JKAB O=C(Nc1nc(-c2ccccc2)cs1)c1cc(-c2cccnc2)nc2c1cnn2Cc1cccs1 12549053 YECXPVFBVBOLFV-UHFFFAOYSA-N 494.605 5.979 0 40 JKAB CC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2nnc(-c3ccc(Cl)cc3)o2)cc1 12549335 RTKKCSTYZDKEIX-UHFFFAOYSA-N 499.951 5.123 0 40 JKAB CCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2c3c(sc2n1)C[C@@H](C(C)(C)C)CC3 12638473 BJSZGSSATZZMSO-IBGZPJMESA-N 462.663 5.367 0 40 JKAB COc1ccc(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C2CCCCC2)cc1OC 12654508 AUZAZYFXNLCPSM-UHFFFAOYSA-N 455.942 5.382 0 40 JKAB CC(=O)Nc1ccc2c(CSc3nc(-c4cccs4)nc4ccccc34)cc(=O)oc2c1 12777441 SCQOCNVRIXMWAZ-UHFFFAOYSA-N 459.552 5.715 0 40 JKAB CN(C)[C@H](CNC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1ccccc1Cl 12801594 WEZPFTRPNMHLNG-DNQXCXABSA-N 484.427 5.274 0 40 JKAB CCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3N2)cc1 12848463 JCKDKTYLRSZZBV-BJKOFHAPSA-N 497.565 5.064 0 40 JKAB Cc1cc(C(=O)Cn2c(=O)c(C(F)(F)F)nc3ccccc32)c(C)n1CCc1cccs1 12979501 XJHJQJJKHXQHGQ-UHFFFAOYSA-N 459.493 5.021 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc(C)ccc2OC)cc1 13025533 RRZAXTORBUEQEZ-AREMUKBSSA-N 476.573 5.442 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(NCc3ccccc3)s2)c2ccccc2)cc1Cl 13095878 JLNWVRRHALHRJM-NRFANRHFSA-N 481.046 6.584 0 40 JKAB CCOc1cc(/C=C/C(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)ccc1OCC(C)C 13095980 PCBBJUKONRHJDY-BJFJQTCSSA-N 467.606 5.808 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2c(C)cccc2C)cc1 13498062 MZDPNDFSUCAYSD-MHZLTWQESA-N 476.642 5.749 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1 13499240 CPIYTZDGOXKRNW-SANMLTNESA-N 476.669 5.868 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499630 MPKDLHLTWBXGOW-QHCPKHFHSA-N 492.693 5.882 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13501071 YSSWZYKJFBYHIL-VWLOTQADSA-N 470.621 5.076 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)C[C@H](C(C)(C)C)C2)C(=O)NC(N)=O 13526826 GKEQKDPPRLTCGW-JQVFANFKSA-N 491.613 5.186 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)NCCc3ccccc3)cc2c1 13584346 REZKCZQXHWMASA-UHFFFAOYSA-N 499.057 5.493 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3cccc(C)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609933 JJOBTCZOBHEOJP-UHFFFAOYSA-N 464.612 5.986 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3c(F)cccc3F)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609979 WUEVCUHPSFGTEU-UHFFFAOYSA-N 486.565 5.955 0 40 JKAB COc1ccc(-n2nc(C)c3c2N=C(O)C[C@H]3c2cccc(OC)c2OCc2cccc(F)c2)cc1 13655083 VHIXNYYKTRAGNG-QHCPKHFHSA-N 487.531 6.040 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)N1c2ccccc2Sc2ccccc21 13717261 POIILEWVQGJUBV-UHFFFAOYSA-N 456.954 7.406 0 40 JKAB Cc1cccc(C)c1OCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1 13892889 GALTZAYAUXZKJR-MRXNPFEDSA-N 460.599 5.851 0 40 JKAB Brc1ccccc1-c1nnc(CN2CCc3sccc3[C@H]2c2cccs2)o1 14110629 PCVLSSGLSRFFEW-IBGZPJMESA-N 458.406 5.770 0 40 JKAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)Nc1ccccc1Cc1ccccc1 14180700 OEQIMKYRHDPORE-UHFFFAOYSA-N 469.610 5.533 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(N4CCCC[C@H]4C)cc3)o2)cc1Cl 14271898 KTBLJXZZQIWQDR-QGZVFWFLSA-N 468.022 6.414 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)NN=C/C(Br)=C/c1ccccc1 15022544 GJNLPZMVCLVRGU-CNOOIEFSSA-N 458.208 5.765 0 40 JKAB CCOc1ccc2ccccc2c1[C@@H]1NC(=O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1 15945023 ZESDWBJBRODFIF-AREMUKBSSA-N 469.610 5.712 0 40 JKAB C[C@H](CCc1ccccc1)N1CC(=O)N2[C@@H](CCc3ccccc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16042122 FITVVARDQARDLR-MXUAVAHLSA-N 491.635 5.459 0 40 JKAB biogenic CCC[C@@H](C)NC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2OC)c1 16044079 UUBXWGOTOLFEIT-HXUWFJFHSA-N 466.603 5.009 0 40 JKAB CC(=O)N1N=C(c2cccc3ccccc23)O[C@@H]1c1ccccc1OCc1cccc2ccccc12 16157528 MPLDGGMNQSRVRP-WJOKGBTCSA-N 472.544 6.811 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N(Cc2ccccc2)[C@@H](C)C2CC2)c1 16280146 DRNYZVZBFAQTRM-IBGZPJMESA-N 459.681 5.023 0 40 JKAB Cc1ccc(N2C(=O)C(=O)[C@@](C(=O)O)(C(c3ccccc3)c3ccccc3)[C@@H]2c2ccccc2)cc1 16292846 NPFKNCOPJQPVNK-JTSJOTPCSA-N 475.544 5.555 0 40 JKAB CCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16688584 NVRDKHMREJKSLA-UHFFFAOYSA-N 494.802 6.613 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(Br)cc2)oc1NCc1ccccc1Cl 16742508 LKFSHWUTUYHCCZ-UHFFFAOYSA-N 499.729 6.261 0 40 JKAB O=C(Cc1csc(NC(=O)c2ccc(Cl)cc2)n1)Nc1ccc(Br)cc1F 17155593 LVHQRFJKLPSYOC-UHFFFAOYSA-N 468.735 5.132 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(OC)cc2)cc1 17270878 URTQFUMKJLHDNH-UHFFFAOYSA-N 494.613 5.268 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N(C)Cc3cccc(Cl)c3)n2Cc2ccco2)c1 18972725 LEOKJKJLYJRYTH-UHFFFAOYSA-N 466.994 5.299 0 40 JKAB CCC[C@H](C)NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 19856534 AWCLTMRVSNIYRY-NRFANRHFSA-N 450.604 5.309 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=N[C@@H]2c2ccccc2)cc1 19899576 QIGOAHGJRGIJBW-XMMPIXPASA-N 451.530 5.415 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 20104353 GUEUTQLLPWSBIA-QFIPXVFZSA-N 472.994 5.554 0 40 JKAB Cc1ccc(C2=C(Cl)/C(=C\CN3CCOCC3)[C@H](c3ccccc3)c3ccccc3O2)cc1 20171507 TXANAMIQWJXMDT-SUAMDDGLSA-N 458.001 6.386 0 40 JKAB C[C@H]1Cc2cc(C(=O)NCCC3=CCCCC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448411 NOTJDEKEGOEZRB-KRWDZBQOSA-N 459.011 5.100 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3cccc4ccccc34)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449479 TYQPZECLRAXIJN-QGZVFWFLSA-N 460.530 5.371 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(F)cc2)cc1 20457421 GVISJOBUQOKCIU-VWLOTQADSA-N 468.594 5.233 0 40 JKAB CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3cnc4ccccc4c3)C2)cc1 20503247 URHCFEXFAXIDFF-NZQKXSOJSA-N 453.611 5.405 0 40 JKAB biogenic,in-vitro CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1 20611231 LJDDWVIALSENCK-UHFFFAOYSA-N 470.960 6.765 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc21 20766473 QQXUIZDRQAOPBJ-UHFFFAOYSA-N 494.922 5.753 0 40 JKAB C[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1ccccc1-c1ccccc1 21865962 AWOKYEYRXWIQRY-SFHVURJKSA-N 497.517 5.554 0 40 JKAB CCOc1ccc2nc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)sc2c1 22818501 MHSMHNRGRFQSFT-DHZHZOJOSA-N 498.029 6.443 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 23224672 GCFKWHJPWCVLLE-JFEPRVOOSA-N 495.107 5.678 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 26690421 MDZKJHQSJHYOHJ-UPMAXNIISA-N 472.710 6.204 0 40 JKAB COc1ccc(C(=O)N2c3ccccc3N=C(c3ccc(OC)cc3)C[C@@H]2c2ccccc2)cc1 26894764 PZKUQAQCOGOSGV-GDLZYMKVSA-N 462.549 6.616 0 40 JKAB CCCCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccccc5Cl)o4)c(=O)n3n2)cc1 28467579 USYZPRVQAVICSK-PXLXIMEGSA-N 477.973 5.458 0 40 JKAB CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1 28637181 XSQYWMLMQVUWSF-FXFLHSNUSA-N 458.727 6.949 0 40 JKAB biogenic,in-vitro COc1ccc(-c2nc3c(s2)CN([C@H](C(=O)O)c2c[nH]c4cc(Cl)ccc24)CC3)cc1 31814323 FLBFTIOAQNADNG-NRFANRHFSA-N 453.951 5.137 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 32127339 ZHNDAEDGHPTQLG-UHFFFAOYSA-N 471.296 6.360 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 33750904 RVHVLKRWBIBNNR-OAQYLSRUSA-N 458.942 5.826 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4cccc(C)c4)c(OC)c3)C2=O)o1 34690115 PJLRKZDRLJWJBD-YDZHTSKRSA-N 493.537 5.199 0 40 JKAB Cc1ccc2nc(-c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)o3)cc(C(=O)O)c2c1 36636097 JIVNBXFCYAOWRC-UHFFFAOYSA-N 465.349 7.206 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(C)c3)nnc2-c2ccccc2O)c(C)c1 38166436 GLBXUXHRQPLPMQ-UHFFFAOYSA-N 479.005 5.949 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2ccccc2Br)cc1 40485754 DKTJJMABZATANM-QFIPXVFZSA-N 484.777 6.164 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1 44087527 FHJJHKTXOPHMJA-UHFFFAOYSA-N 484.408 6.586 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C(C)C)cc2)cc1C 44885395 NIGQOYBVXMOBCZ-HXUWFJFHSA-N 466.603 5.634 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3ccsc3c2=O)c1 57487441 WPFCXYUVGCTHLK-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)NC[C@@H](c3c(F)cccc3Cl)N(C)C)c2Cl)cc1 58143329 COFLIFLEQOJYJE-IBGZPJMESA-N 463.384 5.027 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc(OCc2ccc(Br)cc2)cc1 59186094 FUPKZIOJPQRZOE-JAIQZWGSSA-N 474.276 6.540 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)C[C@@H]1c1ccc2nccnc2c1 62602290 GVVGTMAEDLASAS-AREMUKBSSA-N 487.563 5.534 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2Cl)nc2ccsc2c1=O 67216364 FBHJWKJJQFOBDS-UHFFFAOYSA-N 471.991 5.148 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O 67910655 JPGOJQJBPLCRQP-ZYYPUKKZSA-N 488.709 5.175 0 40 JKAB biogenic,in-vitro CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 77285891 UVZUFUGNHDDLRQ-ZTBJLFQJSA-N 490.772 9.253 0 40 JKAB biogenic CSc1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc1 79191876 QCSIKCTWVCXWFQ-ISKYRRHISA-N 494.609 6.037 0 40 JKAB O=C(O)CCC(=O)N1N=C2/C(=C\c3ccccc3Cl)CCC[C@H]2[C@@H]1c1ccccc1Cl 89809495 ALXMPPFYNAVIHA-YPODGNFJSA-N 457.357 5.981 0 40 JKAB CCc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)cc1 100396522 XXAASYXVLIWCKO-MBKTURHJSA-N 495.406 5.213 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ncnn4[C@@H](c4cccc(Br)c4)C3=C(O)C2)c(OC)c1 102680194 VWVNZEXTQBCKGB-FPTDNZKUSA-N 481.350 5.123 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 102732735 GSCIUQJEBZPKDM-HBMCJLEFSA-N 473.743 5.698 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C(=O)N1Cc1ccc(F)cc1 106688986 YNKBWMVMIWXEKP-XYGWBWBKSA-N 472.541 6.096 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1Cl 106980218 HTKHNIPJVCXNQX-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB c1cc(-c2cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc3o2)ccc1-c1cnc([C@@H]2CCCN2)[nH]1 204725940 LQDFANGNPJUOPQ-VXKWHMMOSA-N 464.573 5.729 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC(C)CC4)cc3)cc2)c1 216485493 OCFPXPOTTMVLKX-UHFFFAOYSA-N 477.630 5.280 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222536826 NNQZRZPHPIVJJF-GDLZYMKVSA-N 470.657 5.567 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 222752196 KZUPWZVGTAHLMH-HXUWFJFHSA-N 490.258 6.175 0 40 JKAB O=C(NCc1ccc2ccccc2c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 222771248 AJNAKYAEQBSNLH-UHFFFAOYSA-N 450.947 5.224 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2ccc(C)cc2C)cc1 222834304 HGYOUWWOMCRSKO-UHFFFAOYSA-N 472.610 5.277 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223035703 SKRZEQCMNZFFBS-JOCHJYFZSA-N 485.628 5.222 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 223314976 YMNUXOLWYJNHAO-GOSISDBHSA-N 465.421 5.486 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 223404362 RYCTYQRERHXECZ-VWLOTQADSA-N 499.051 5.489 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 223406530 DSUQLZGGJMWEFX-OAQYLSRUSA-N 465.034 5.434 0 40 JKAB COc1ccccc1N(CC(=O)N[C@@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccc(C)cc1 223420766 DPHFRRHVMYGBKY-QFIPXVFZSA-N 480.630 5.002 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 223610627 KXKKCGSXFNIABO-QHCPKHFHSA-N 461.071 5.605 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 223700237 KDTYRXMAVUTKGN-KDYSTLNUSA-N 495.038 5.967 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 223818197 DJOZIOSLURQSSC-NRFANRHFSA-N 451.394 5.096 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)cn2)C1 223916462 DOACLFAYVSTDHO-CALCHBBNSA-N 455.027 5.964 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 224019110 RKHDMXSZEOQEFG-INIZCTEOSA-N 467.462 5.559 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 224212724 CBWYSLQJWOFFEY-DNQXCXABSA-N 454.555 5.056 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1C 224283567 FOWYBWMJDADITE-CLJLJLNGSA-N 474.029 7.097 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224410513 MGOCVOCWWMDEKV-RRPNLBNLSA-N 464.569 6.342 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 224412602 JKALKVLJJBNPSD-GOTSBHOMSA-N 459.502 5.356 0 40 JKAB Cc1cccc(C)c1N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 224652477 VOWUIFATSXPTRW-UHFFFAOYSA-N 450.560 5.388 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224774215 PGYHGFQLQZPYRS-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224790092 SIBUZLXLMYYGPZ-NDEPHWFRSA-N 470.613 5.073 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 224906417 WNVBUPNBFFVGAR-SFHVURJKSA-N 461.433 5.792 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)ccc1Br 224935136 GTYBQUVKTFLYHP-LEWJYISDSA-N 455.425 5.712 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)s1 224977060 WAVCCJATLRCYKV-DNQXCXABSA-N 483.106 6.518 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccccc1 225127949 NOVXPVKBDORNAL-LJQANCHMSA-N 459.055 5.688 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 225148279 GPMAPZRSBDHIQK-OAQYLSRUSA-N 477.048 6.292 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 225187131 AQFXREIKWHFBJI-XMMPIXPASA-N 471.041 5.592 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 225195851 RIAQIOYEKOHIBA-NRFANRHFSA-N 467.462 5.809 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 225201648 NOQVYVLFVNRCDP-LJQANCHMSA-N 471.022 5.284 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 225254945 YJXQVSJQKXLTOO-NRFANRHFSA-N 451.007 5.046 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 225313687 MUBWGGOOICOSPI-JKSUJKDBSA-N 453.435 5.418 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)ccc1C 225320170 ABPHGQAZGNMOOT-SANMLTNESA-N 450.623 5.111 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 225326386 FFKFOAQRJIGRAM-LJQANCHMSA-N 471.812 5.359 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 225352581 FARJJQSECGTHHJ-FTJBHMTQSA-N 498.608 5.535 0 40 JKAB Cc1ccccc1-c1nc2sc(=Cc3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2n1 254753702 PFGFFCGYZVPSGM-UHFFFAOYSA-N 454.338 5.241 0 40 JKAB Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc(C(F)(F)F)c3c(c12)CCCC3 257173862 ZNKCXKFZCZPUSZ-UHFFFAOYSA-N 459.415 6.047 0 40 JKAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)c3cccc(Cn4ccnc4C)c3)C2)n1 257214894 CNXBGTMZLPATEA-DEOSSOPVSA-N 466.585 5.330 0 40 JKAB CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2ccc3[nH]ccc3c2)CC1 257316132 VEHMBBKFVKXBEO-UHFFFAOYSA-N 481.640 5.878 0 40 JKAB CC[C@@H](C)CN1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 257339663 ZCRJZLPXGVRKQE-DFHRPNOPSA-N 471.085 6.204 0 40 JKAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc2c(c1)CCCC2 260945441 VDJDHCGZNVVBDU-UKILVPOCSA-N 489.081 5.028 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1NC(=O)c1ccc(Cl)cc1 408559104 LEDVVMNAJXSTKH-UHFFFAOYSA-N 477.007 5.514 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NC1CCCCCCC1 408581765 AJWYFKRFXWUVSJ-UHFFFAOYSA-N 485.433 5.402 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c2ccccc12 408600158 WAUJSFNTHNWKFC-UHFFFAOYSA-N 481.419 5.535 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)ccc1OCC(=O)Nc1ccccc1 408604650 FFELENKMVVFENB-UHFFFAOYSA-N 469.379 5.786 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)cc1Cl 408650237 ZYPHDYUPXNOZOV-GFCCVEGCSA-N 456.167 5.364 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(C)c(C)c3)cc2)cc1 408673086 YLYYPWFVUTVDSZ-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(CSc2ccccc2)cc1)c1cccc(Cl)c1 408682544 YWXONPXMVVMVQZ-UHFFFAOYSA-N 489.062 5.817 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cc(Cl)ccc3C)n2)c1 408697757 JDOSJKVPFZJCOS-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB CC(=O)c1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408704215 LBIKXRYJIYJHGP-RUZDIDTESA-N 464.974 5.569 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1)c1cccc(Br)c1 408722477 JJJWYQOSURNZAK-UHFFFAOYSA-N 469.791 7.145 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 408780513 COQDYOJJFVXVQR-HSZRJFAPSA-N 456.489 5.732 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)S1 408797891 CZFGXNARLSSBTG-UHFFFAOYSA-N 486.016 7.144 0 40 JKAB CCCCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)c2ccccc12 408799004 JPSMJFLDXNECRJ-DCPOIQDPSA-N 499.700 8.073 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408974159 WCSXDXLEHYQXDX-DEOSSOPVSA-N 470.516 5.774 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 409027515 DXLXLIGANGVFAQ-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cc2Cl)cc1 409037845 UHNWBJDYJSVULN-HMAPJEAMSA-N 483.420 6.485 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(OCC)ccc4ccccc34)C2=O)cc1 409095253 BOMSSQBAFLLGJN-HZHRSRAPSA-N 476.554 5.312 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409111756 BYBUPDMSAAPLIJ-IBGZPJMESA-N 456.995 5.030 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cn(Cc3ccccc3F)c12 409137445 VFQLAVLMUWVTCW-QFEZKATASA-N 488.559 6.767 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2CC)cc1 409150561 CFMDDTVQASNBBX-MRXNPFEDSA-N 459.015 5.693 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)ccc1OCc1ccccc1Cl 409246234 GUMDCMFWLAROTG-KGENOOAVSA-N 461.967 5.391 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cc2cc(Br)ccc2o1 409348278 OMJTZQMWDRCBGB-UHFFFAOYSA-N 487.379 5.213 0 40 JKAB O=C(COc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1Br)Nc1ccc(F)cc1 409379613 YNXCSAAMXOPNIX-UHFFFAOYSA-N 498.179 6.525 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 409393963 ZOHOIEQOIHOCHG-UHFFFAOYSA-N 477.033 6.366 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3)ccc2C)c1 409410365 VUAKQQGBKHTTOT-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB O=C(Nc1nc([C@H]2CCCN2Cc2ccc(Cl)cn2)cs1)c1ccc(C(F)(F)F)cc1 585268791 QGOQWUQUTZLGTF-GOSISDBHSA-N 466.916 5.800 0 40 JKAB OC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2cccc(OCCCn3cccn3)c2)CC1 585273623 PVYUGULGFCGIRG-UHFFFAOYSA-N 490.431 5.065 0 40 JKAB COc1cccc(NC(=O)c2ccc3c(c2)CN(C(C)C)CCCCCCCN3C(C)=O)c1 643575513 LHUZSXWPFZKVGQ-UHFFFAOYSA-N 451.611 5.475 0 40 JKAB CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]3C[C@H](O)[C@]12C 2061000767 SOFRKDBOODGBCL-XPWSRKFSSA-N 460.743 6.501 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)c(Cl)c3N2)cc1 675212 JVAMHQLNJPHCHN-MSOLQXFVSA-N 478.902 5.178 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865908 SVUCVVSWXNPEBK-RDJZCZTQSA-N 476.911 6.664 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccccc2)cc1 877719 ZVBVOLZKSCPVEB-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)nnc1-c1cccs1 1016910 GAXKDJKLVSMAQF-OAQYLSRUSA-N 473.627 5.497 0 40 JKAB Cc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)cc1F 1332030 IFKMJYNFFVJMEV-XMMPIXPASA-N 476.458 5.229 0 40 JKAB Cc1ccc(CN(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2F)cc1 1332190 FIPBAOIDHDLRCF-VWLOTQADSA-N 472.495 5.086 0 40 JKAB O=C(c1ccco1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1 1341393 IDDPCRZLFMEROI-UHFFFAOYSA-N 483.959 5.272 0 40 JKAB COc1cc(-c2noc([C@@H]3CCCN(C(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc(OC)c1OC 1364124 SQQAKHRTQLJHNB-GOSISDBHSA-N 479.577 5.080 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2F)N(c2ccc(Br)cc2)C3=O)cc1 1404627 FHFJVLRVCLDPKH-XMMPIXPASA-N 492.348 6.127 0 40 JKAB Cc1cccc(C(=O)Nc2ccccc2SC[C@@H]2CSc3nc4ccccc4c(=O)n32)c1 1406143 APQFYGNTGVHQRA-GOSISDBHSA-N 459.596 5.396 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc5ccccc5cc4OC)c3)nc2c1 1858813 VNRDWZXARZKDES-QGZVFWFLSA-N 484.983 8.076 0 40 JKAB Cc1ccc(C)c(Oc2coc3cc(OCC(=O)Nc4c(C(C)C)cccc4C(C)C)ccc3c2=O)c1 1913239 XBTQYGJJZPWSKN-UHFFFAOYSA-N 499.607 7.466 0 40 JKAB COC(=O)c1c(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)sc(C)c1-c1ccccc1 1980014 WXWGNGNDGFSIAD-FQEVSTJZSA-N 490.581 5.160 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cc(Cl)ccc1Cl 2053061 XMGBNJKEOPMRSC-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB CCOc1ccc(-c2nc(C(=O)NCc3ccc(C)cc3)cc3c2[nH]c2ccccc23)cc1OC 2118073 BPKLZPVCCAYHNJ-UHFFFAOYSA-N 465.553 6.029 0 40 JKAB biogenic CCOC(=O)C1=NN(c2ccccc2)C2=NC3=C(CCc4ccccc43)[C@H](c3cccc(OC)c3)N12 2181258 MUVJKBNZRAKFTJ-SANMLTNESA-N 478.552 5.162 0 40 JKAB CSc1nc2n(n1)[C@H](c1cccs1)C1=C(N2)c2ccccc2O[C@H]1c1ccc(Cl)cc1 2249753 NUESNSVZKLWPCN-RTWAWAEBSA-N 465.003 6.275 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(Cl)cc4Cl)n12)CCCC3 2340201 IDSPBGQRWXLUAS-UHFFFAOYSA-N 492.457 5.818 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 2346304 UILKHHWXTZIEQL-JOCHJYFZSA-N 472.497 5.609 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)ccc1O 2353166 BGQJBVPGMARNAX-AREMUKBSSA-N 499.563 5.311 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccccc2)cc1 2446026 PNHQMDGXYVGYGM-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2-c2ccc(C)cc2)cc1 2453352 YXLKCIROIZLWHJ-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB Cc1ccc(C)c(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2cccc(Cl)c2)c1 2635792 KYTDHAUNPQGXOL-UHFFFAOYSA-N 473.989 6.547 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3nnc(-c4ccccc4)o3)nnc2-c2ccccc2)cc1 2645837 BOPROHKCDHAAQO-UHFFFAOYSA-N 468.542 5.024 0 40 JKAB C[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)CCC3)n1-c1ccc(F)cc1)N1CCCCC1 2650523 JFOBHXWBUGTTBZ-GOSISDBHSA-N 479.625 5.173 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)[C@@H](CCSC)N3C(=O)c4ccccc4C3=O)cc2)cc1 2650817 BWXCYWPEABEWQP-XMMPIXPASA-N 490.581 5.234 0 40 JKAB FC(F)(F)c1cccc(Nc2ncnc3scc(-c4ccc(Br)cc4)c23)c1 2888968 IUXDNOOZVSQYGP-UHFFFAOYSA-N 450.283 6.883 0 40 JKAB Cc1ccc(C)c(-c2csc(NP3(=O)C=C(c4ccccc4)OC(c4ccccc4)=C3)n2)c1 3166372 RNAAFJVVCPPRFE-UHFFFAOYSA-N 470.534 8.144 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 3202732 MLBULISSMFCOGM-UHFFFAOYSA-N 484.577 5.478 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1 3236730 OKQQMJKSULULHW-FQEVSTJZSA-N 481.625 5.645 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1Cl 3250033 ZNIXTXYYANSHRF-UHFFFAOYSA-N 496.268 6.039 0 40 JKAB CCC(C)(C)c1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C(C)(C)CC)c1 3252376 DDFWOCIYGYESAV-UHFFFAOYSA-N 454.611 5.018 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O 3292664 VBUCCSPRZZFVBT-UHFFFAOYSA-N 455.297 5.445 0 40 JKAB COc1ccccc1N(C(=O)c1cncc(Br)c1)c1nc(-c2ccc(C)cc2)cs1 3328010 GJDSMPSGZDPLRS-UHFFFAOYSA-N 480.387 6.263 0 40 JKAB C[C@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)Nc1cccc(C(F)(F)F)c1 3332566 HXKFVUHDHLCFNZ-VLURKWGBSA-N 451.491 5.939 0 40 JKAB CCCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)c1 3643720 PDMIJPXZOYPRBH-NRFANRHFSA-N 461.543 5.272 0 40 JKAB CCc1ccc(O[C@H](C)C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1 3655632 WKBAPYQFUJCMFB-MRXNPFEDSA-N 492.369 6.395 0 40 JKAB CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 4426987 MLFJLIKFPYFOMO-VWLOTQADSA-N 476.989 5.825 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2C)n1-c1ccccc1 6135406 APBICJIKKBMFOA-UHFFFAOYSA-N 456.615 6.098 0 40 JKAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 6141571 BNRIJHHWNWBPNZ-GFCCVEGCSA-N 499.397 5.040 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1C 8414270 BIIZYLWHULHMQD-MTJSOVHGSA-N 459.398 5.759 0 40 JKAB Cc1ccc(C)c(OCCn2c([C@H]3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)c1 8587005 MSPIBXJVJOBAJD-QFIPXVFZSA-N 457.549 5.387 0 40 JKAB CC1CCN(C(=O)[C@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)CC1 8766659 LYDLMQHNVHPHAH-FQEVSTJZSA-N 464.009 5.323 0 40 JKAB COc1ccc(-c2cs/c(=N/c3ccccc3OC)n2CCc2c[nH]c3ccccc23)cc1 8771429 HRBQBNQJXIVBDR-ORIPQNMZSA-N 455.583 6.190 0 40 JKAB Cc1nn(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cnn(Cc4ccccc4)c3)c12 8782492 CFBCMSCMOYJVEC-UHFFFAOYSA-N 456.937 5.094 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(Cl)cc3)CC2=O)c(C)c1 8828235 FRKOVEALHRRDCB-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)Cc4ccc(Cl)cc4)cc3n2)cc1 8831205 LZEYNUWOQKZBOO-UHFFFAOYSA-N 463.994 5.000 0 40 JKAB O=C(Nc1ccccc1)Nc1nnc(-c2ccccc2SCc2ccc(Cl)cc2)s1 8914250 VRVNPWDMFPIXKB-UHFFFAOYSA-N 452.992 6.795 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@]2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1 8920211 KYYJQWFPEVVLIJ-PMERELPUSA-N 488.616 6.534 0 40 JKAB CCCOc1ccccc1/C=C1\N=C(c2cc(I)ccc2Cl)OC1=O 8989872 HMEYJWQFKDGLMW-YBEGLDIGSA-N 467.690 5.078 0 40 JKAB Cc1cc(C)nc(-n2nc(C)c3c2N=C(O)C[C@H]3c2ccccc2OCc2cccc(F)c2)n1 9054249 ZIMAHAXBQOELCG-NRFANRHFSA-N 457.509 5.429 0 40 JKAB CCC1=NN(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2cccc(Cl)c2)c2ccccc21 9075429 RSRBTJPHIVWOJX-RUZDIDTESA-N 460.990 6.241 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(-c2cc3ccccc3oc2=O)c1 9158153 CYSLWTPFWSZXEL-UHFFFAOYSA-N 458.473 6.521 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)c1c(ncn3nc(-c4ccc(N(C)C)cc4)nc13)O2 9161278 NBDHQMSMWIEKBK-VWLOTQADSA-N 499.578 5.637 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)c1 9193148 NLPGUAIXFGQRRD-JOCHJYFZSA-N 465.336 6.170 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)c1 9238125 OKFZMDLDWUHQIW-VXKWHMMOSA-N 476.005 5.613 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@H]2C)c(C)n1-c1nccs1 9254570 KACGRZASDQWNLM-IIBYNOLFSA-N 492.674 5.930 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccccc2F)C(=O)N1Cc1ccc(Cl)cc1 9295706 AURHYAFXNNQRBM-XKZIYDEJSA-N 453.922 6.295 0 40 JKAB COc1ccc(CCCc2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)n2C)cc1C 9327636 WKSQUURFNNQOHH-UHFFFAOYSA-N 469.998 5.303 0 40 JKAB C[C@H](C(=O)Nc1cccc2ccccc12)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 9371471 GVZLPPFHZOVDJU-SECBINFHSA-N 482.150 6.077 0 40 JKAB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)nc12 9427401 XLXHJHJSTJGVQL-KBPBESRZSA-N 478.039 5.177 0 40 JKAB COc1cc(C2=C/C(=C3/N=C(c4ccc(C)cc4)OC3=O)c3ccccc3O2)cc(OC)c1OC 9430337 VJVRNQGKDHSBMH-QQTULTPQSA-N 469.493 5.169 0 40 JKAB Cc1ccc(CNC(=O)c2c(N)n(Cc3ccccc3Cl)c3nc4ccccc4nc23)cc1 9461755 HHJUVTAVRJUFEL-UHFFFAOYSA-N 455.949 5.107 0 40 JKAB COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc(Br)c1OC 9593095 JTNIVGTUHMLCRL-JTSKRJEESA-N 471.376 5.770 0 40 JKAB Cn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1Cl 9601187 HCGIRXAKRZCGQO-UHFFFAOYSA-N 481.493 6.375 0 40 JKAB CN(C)c1ccc([C@H](CNC(=O)CSc2ccc3c(c2)OCCO3)c2c[nH]c3ccccc23)cc1 9641284 OMUOPZYAFMOXBX-QHCPKHFHSA-N 487.625 5.046 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(C)cc2)sc2c1CC[C@H](C(C)(C)CC)C2 9762568 DMLPRAJLIQYACP-KRWDZBQOSA-N 472.676 5.901 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1ccccc1-c1ccccc1C(=O)NCc1ccc(Cl)cc1 9850438 IVQHJFQVTSGBLZ-UHFFFAOYSA-N 489.402 6.520 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl 10119220 VWRNSLGOERBFQT-UHFFFAOYSA-N 473.743 6.397 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2)cc1Cl 10338375 IRCRESALZMEKBH-UHFFFAOYSA-N 485.049 6.318 0 40 JKAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1 11512965 RVNGWMBNBDGWRR-UHFFFAOYSA-N 464.978 6.391 0 40 JKAB COc1cc(OC)c(C2=CCN(C(=O)c3sc(-c4ccsc4)nc3C)CC2)c(OC)c1 11918917 MBZBHVGETQXIFL-UHFFFAOYSA-N 456.589 5.135 0 40 JKAB COc1cccc(C(=O)c2c(N)c(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccn23)c1 12342098 PINYQEMFXMVZEQ-UHFFFAOYSA-N 454.313 5.320 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(-c4ccc(-c5ccccc5)cc4)c(N)c23)cc1 12370999 HOLRPSUZDZSFFA-UHFFFAOYSA-N 484.624 8.555 0 40 JKAB O=C(CSc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1)c1ccccc1 12468086 ZAKFREGRNRRNMW-UHFFFAOYSA-N 474.632 6.059 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(C(=O)Cc1c[nH]c2ccccc12)c1ccccc1 12475545 SXIUSZHBXNAYSV-LJAQVGFWSA-N 483.587 6.073 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)C(F)(F)F)s1 12492267 SDAAGRPUBRGFPQ-LJQANCHMSA-N 456.505 5.277 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1 12567470 XFRMZNIWXOSWFJ-KGLIPLIRSA-N 484.672 5.844 0 40 JKAB FC(F)(F)c1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc4c(c3)OCCO4)=NN21 12575869 HLWCZXNEAIPAKG-RDPSFJRHSA-N 452.432 5.719 0 40 JKAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ncc(Cl)cc1Cl 12621202 PUMPJEZXXDPVJK-UHFFFAOYSA-N 467.312 5.037 0 40 JKAB COc1cc(C(=O)N(Cc2ccc(C)cc2)Cc2cc3cccc(C)c3[nH]c2=O)cc(OC)c1OC 12643663 RMBSSYMHCFCORR-UHFFFAOYSA-N 486.568 5.013 0 40 JKAB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 12661561 XFIWQQAILDPLJC-RBSGYFCJSA-N 475.629 5.702 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2COC(=O)c2cnc3c(cnn3C(C)C)c2)cc1 12927658 QOKMMCYSCJVOET-UHFFFAOYSA-N 467.529 5.231 0 40 JKAB O=C(CN1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1)Nc1ccccc1C(F)(F)F 12974702 HNJOQWBJDBMASH-UHFFFAOYSA-N 491.897 5.015 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)N3N=C(c4ccc(C)cc4)C[C@H]3c3ccco3)o2)cc1 13117472 AIUFHHWRXSFSQU-QFIPXVFZSA-N 488.569 5.040 0 40 JKAB CC1(C)C[C@@H](NC(=O)c2cccc3ccccc23)C[C@](C)(CNC(=O)c2cccc3ccccc23)C1 13129282 RJCPESNYZWKYPZ-QNLPTKCRSA-N 478.636 6.738 0 40 JKAB CCCOc1ccc(C(=O)N(c2nc(-c3ccc(C)cc3)cs2)c2ccccc2OC)cc1 13150457 PJNDOSVFHJWYIG-UHFFFAOYSA-N 458.583 6.894 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2OC)C(=O)c2cccs2)cc1 13497379 YJDCIPNKUVHCBM-SANMLTNESA-N 492.641 5.598 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499272 CWJFAIODYDIQTD-QHCPKHFHSA-N 450.631 5.254 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500829 LZGOZWRCWPLRBG-DEOSSOPVSA-N 490.627 5.651 0 40 JKAB COc1ccc2nc(Cl)c(CN(Cc3cccc(C)c3)C(=O)c3ccccc3Cl)cc2c1 13562062 OGOXRDPIOFXFOV-UHFFFAOYSA-N 465.380 6.701 0 40 JKAB CN(Cc1ccccc1)C(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584441 JQVXOVYOQZGBJA-UHFFFAOYSA-N 499.057 5.793 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 13633395 OSWVYQWMTOAGMW-UHFFFAOYSA-N 488.993 5.180 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1)S(C)(=O)=O 13671379 IMDFTYDYLJBBGK-NRFANRHFSA-N 478.658 5.750 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](CCC)NC(=O)OC(C)(C)C)c(Cl)cc12 13748873 FUGDKIWUOXORPL-QGZVFWFLSA-N 451.947 5.388 0 40 JKAB COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1c(Cl)cccc1Cl 13895564 KLUNWMYFTFKBAB-KMOWTAILSA-N 474.472 7.276 0 40 JKAB COc1ccc(NC(=O)CSc2ncnc3cc(-c4ccc(F)cc4)sc23)cc1OC 14109775 RHDNLZFBMQMEMZ-UHFFFAOYSA-N 455.536 5.245 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1 14270792 KQFOGGJEPPXFSA-BJMVGYQFSA-N 450.416 6.253 0 40 JKAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1 14272728 ARSQXAFPOUHKRB-UHFFFAOYSA-N 471.344 5.695 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1cccc2ccccc12 14275744 MKZIBAVMCVGOSV-UHFFFAOYSA-N 499.595 7.442 0 40 JKAB O=C(N[C@H](OC[C@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1ccc(Br)cc1 16041446 VOUZVBHUPLKNBV-UWWQBHOKSA-N 498.676 5.156 0 40 JKAB biogenic CC(=O)C1=NN(c2ccccc2)[C@]2(O1)SC(c1ccccc1)(c1ccccc1)c1ccccc12 16138899 KAJPZWOLQVFHIE-GDLZYMKVSA-N 462.574 6.275 0 40 JKAB O=C(Oc1ccc2ccccc2c1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 16739505 VNHRPJUQZADNAN-UHFFFAOYSA-N 452.513 7.336 0 40 JKAB COc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1 16837171 VUGWAJZAMDSDKC-UHFFFAOYSA-N 463.628 6.052 0 40 JKAB Cc1nc(SCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n(C2CCCCC2)c1C 19353480 KXUBSPPTKUZNPU-UHFFFAOYSA-N 480.600 5.465 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(Cl)c1 19820174 PJFNTLTUKKSKGS-DHIUTWEWSA-N 459.933 5.005 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](c2ccccc2)c2ccccc2C)ccc1C 20050517 HRVBHCQIMSVBSH-MUUNZHRXSA-N 484.621 5.932 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccccc2Cl)cc1 20061193 IYRYGVUVIJDSOY-UHFFFAOYSA-N 495.453 5.975 0 40 JKAB Clc1cccc(N2CCN([C@H](c3ccc4ncccc4c3)c3nnnn3C3CCCCC3)CC2)c1 20098419 QYXWTSFNJZQMTQ-AREMUKBSSA-N 488.039 5.292 0 40 JKAB C[C@@]12C[C@@H](c3ccccc3O1)N(C(=O)c1ccc(Br)o1)C(=S)N2c1ccc(F)cc1 20156208 OIJKFHCUAZMEHE-AOMKIAJQSA-N 487.350 5.669 0 40 JKAB CN1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 20267734 DSNSVSLVQUUDOT-UHFFFAOYSA-N 482.030 5.064 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 20456096 WGGZAGULBVLXML-UHFFFAOYSA-N 461.008 5.286 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccccc1 20459859 XZAHEOCPIPHCAQ-NRFANRHFSA-N 456.995 5.639 0 40 JKAB CCCn1cnc2nc(CSc3ccccc3NC(=O)Nc3ccc(C)cc3Cl)cc(=O)n21 21800956 XTBIIMWHWBFMCV-UHFFFAOYSA-N 482.997 5.199 0 40 JKAB Cc1nn(C)c(C)c1-c1cc(C(=O)N(Cc2ccccc2)c2ccccc2)c2c(C)nn(C)c2n1 22574063 IWMNMKAXSVEWQN-UHFFFAOYSA-N 464.573 5.141 0 40 JKAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)s1 24698933 FWYHKAKQMJHSIU-UHFFFAOYSA-N 476.627 5.224 0 40 JKAB CCCCC1=N[C@@H]2Sc3c(SCc4ccc(Cl)cc4Cl)ncnc3[C@H]2C2=C1CCC2 26464365 AVXDPLOFTBECEZ-DENIHFKCSA-N 476.498 7.716 0 40 JKAB CCOc1ccc(N[C@H](c2ccncc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 26770940 MVXNMYIHBFVFQY-RUZDIDTESA-N 457.599 6.612 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 27570287 PJACSAYKRMJJCH-MHZLTWQESA-N 476.667 5.432 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(C)c(C)c2)CC1=O 27789081 GSBJCWCDVSVKTG-FQEVSTJZSA-N 490.003 5.915 0 40 JKAB Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 28225380 FYGBPFONZGNDGS-AWEZNQCLSA-N 497.220 6.024 0 40 JKAB COc1ccc(-c2nc3c(s2)CN([C@@H](C(=O)O)c2c[nH]c4ccc(Br)cc24)CC3)cc1 31815777 UKXLPGBVUJZJAI-OAQYLSRUSA-N 498.402 5.247 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2cc(C)ccc2C)CC1=O 31903478 AVARIZAKZLFLRT-QHCPKHFHSA-N 483.612 6.041 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Cl)c4Cl)ccc3o2)cc1C 32116394 RJTFJOALUGMOTH-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)COc4ccc(Br)cc4)ccc3o2)cc1C 32116716 BACXGJAXZQMBER-UHFFFAOYSA-N 451.320 5.892 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3cccc(F)c3)csc2C(=O)n2nc(C)cc2C)cc1 32951173 MUDZAHGTHATADD-UHFFFAOYSA-N 483.590 5.190 0 40 JKAB CCOc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCc4c(F)cccc4Cl)nc32)cc1 32952827 TUKGTIFEMCSKCF-UHFFFAOYSA-N 494.038 5.999 0 40 JKAB CCCCOc1ccc(-c2cc3c(N4CCN(c5cccc(Cl)c5)CC4)nccn3n2)cc1 33048709 GPBWONTUSBKNCT-UHFFFAOYSA-N 461.997 5.555 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)cc1 33660560 SZPRAYQDCNFATG-UHFFFAOYSA-N 482.602 5.246 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2cccc(C)c2)c(OC)c1 33725448 CKMVJOHIKLTTFE-QHCPKHFHSA-N 450.560 5.350 0 40 JKAB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1cccc(Cl)c1 33749089 YARWXRUSLKAPMB-STBIYBPSSA-N 452.945 6.007 0 40 JKAB O=C(c1ccc2ccccc2n1)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 33788889 VSYKJQIOLHKXBN-SXCLQXCESA-N 455.608 6.795 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OCc1ccc(F)cc1 33889159 DBLFQHVPUGBCME-NHDPSOOVSA-N 451.881 5.720 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 34890241 NHSWWESYYWBUKA-UHFFFAOYSA-N 493.460 6.346 0 40 JKAB COc1ccc(/C=C2/CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)O)cc1OC 35341733 YVSHAVPARTZDGZ-STZFKDTASA-N 466.537 5.507 0 40 JKAB O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1ccccc1OCc1ccc(Cl)cc1 35623379 FMJOYAFVUHXBFZ-XIEYBQDHSA-N 490.028 5.712 0 40 JKAB COC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=S)n2[C@@H](C)c1ccccc1 36617206 UCGHJRUQNNXRIR-ZDUSSCGKSA-N 451.935 5.170 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 38772112 RULPSQRJDLGWIV-HSZRJFAPSA-N 452.576 5.209 0 40 JKAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(CN2CCc3ccccc3C2)cc1 38831751 KUZHOHBVNMFDFG-UHFFFAOYSA-N 453.630 5.161 0 40 JKAB CCOC(=O)c1nnc2c(-c3cccc(Cl)c3)c(C(C)C)nn2c1CSc1ccc(C)cc1 40385119 ZKESHQZYNUYSLY-UHFFFAOYSA-N 481.021 6.346 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCc2cc(=O)n3c(-c4ccccc4)csc3n2)cc1 41076387 JENVHPLYPOSEGR-UHFFFAOYSA-N 452.579 6.328 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3C(C)C)o2)c1C 59176161 OHTCANKNSGEMOU-UHFFFAOYSA-N 490.423 5.882 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@H]1c1ccc(OCc2ccc(C)cc2)cc1 59227902 UIEFRKJKPRABRR-VWLOTQADSA-N 486.959 5.418 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1ccc(F)c(Cl)c1 67216459 OZDSBNPUIYICMR-UHFFFAOYSA-N 480.373 5.624 0 40 JKAB O=c1c2sccc2nc(SCc2cccc(Br)c2)n1CCCN1CCCCC1 71327637 VSZAOPAECPRBRJ-UHFFFAOYSA-N 478.481 5.389 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CCc5ccccc5C4)n12)CCCC3 100392506 WIEJZGKSELOQHJ-UHFFFAOYSA-N 477.659 5.018 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1 100394599 VCCDHZOMQAAVQE-ILWGZMRPSA-N 458.945 5.666 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(O)=C2[C@H]1c1ccc(C)cc1 100425962 ITCRTGRDPHHZKY-YUDQIZAISA-N 450.582 7.264 0 40 JKAB CCOC(=O)c1cc(OC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc(C(=O)OCC)c1 105100358 RALOPXWWFVRHLD-FNZWZJOASA-N 493.394 5.069 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc1OCC 106732551 UJCFAVDEMZXTDS-MOSHPQCFSA-N 476.392 5.873 0 40 JKAB CCOc1c(I)cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC 107998867 JJLLPJFELVHKGA-UHFFFAOYSA-N 489.309 5.743 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C 195529876 QKQPMFNHNDGCHO-OLPIVMHESA-N 471.573 5.085 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1Cc1ccc(F)cc1 214215121 OGNMKFGSSWTKMN-ZMOGYAJESA-N 476.960 6.719 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 222509535 AHYDHJCMHCNPCH-OAQYLSRUSA-N 485.452 5.698 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 222790918 AGTPJXIPYYINQV-HHHXNRCGSA-N 460.593 5.089 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 222835161 UVLYPDUWBYHLTE-XMMPIXPASA-N 499.438 5.375 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 222976615 DRZMLEMBEQMZBW-QLXKLKPCSA-N 481.017 5.614 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223065786 UOSHVROWPNMJDT-MSOLQXFVSA-N 465.421 5.321 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2C)cc1NC(=O)C(C)C 223165600 FMXAZSMPCYNECI-RUZDIDTESA-N 482.671 5.688 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 223170211 KLPRMVKEIXACKK-UHFFFAOYSA-N 478.658 5.248 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 223180689 UOZDKHUVFUQGAD-AREMUKBSSA-N 495.088 5.658 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223226286 VCIBAGVFIQSMKL-SFHVURJKSA-N 465.421 5.323 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 223295702 KYVLDOVCYCXBRU-OUTSHDOLSA-N 494.635 5.773 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223435100 CVMQMVZUDOTZSE-RPWUZVMVSA-N 476.005 5.102 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223470237 XEJVFGSJSLPKHM-GOTSBHOMSA-N 479.531 5.459 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223830293 YAIKMKJILQPYNW-SVBPBHIXSA-N 468.626 6.065 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 223865985 RMZRCEJOKXBFRM-MRXNPFEDSA-N 459.373 5.079 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 223895936 KRQYRRUCZQZPIO-OAQYLSRUSA-N 493.431 5.378 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223990977 AJZFPRABZFWCOI-LOSJGSFVSA-N 498.564 5.175 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)S(C)(=O)=O 224050881 IWIKKYHKGCSAOB-UHFFFAOYSA-N 456.995 5.085 0 40 JKAB COc1ccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 224076153 VHVBJQRBBDBXLV-INIZCTEOSA-N 463.405 5.021 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 224151959 CWYVHWRJNAYVFV-NDEPHWFRSA-N 488.697 5.703 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 224190180 QSXOHNKFIVLKNI-SSEXGKCCSA-N 492.663 6.327 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1C 224275585 GUFQKZSCCAHODE-KAYWLYCHSA-N 467.642 5.732 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)cc1 224277419 TYJJSGWIHARLCQ-SXOMAYOGSA-N 468.626 6.065 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(C)cc1 224289129 PSOOZXQOILSYPE-HHHXNRCGSA-N 492.660 5.534 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1CSc1ccc(C)cc1 224337424 FYZNRIAFZGUBSM-UHFFFAOYSA-N 466.817 7.508 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 224377359 HWUNRJOHHAQFFG-SFHVURJKSA-N 481.489 5.806 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224409557 QKEUXVGGSIYFJP-IBGZPJMESA-N 479.448 5.650 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(C3CCCC3)c2)N1c1ccc(Br)cc1 224514028 AOIIUKZTTMRZHG-FGZHOGPDSA-N 467.436 5.938 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 224598339 QWRRWAYWZVVHRR-XMMPIXPASA-N 457.014 5.147 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1CSc1ccccc1 224658085 RJSZYNRTXSDNBV-FMIVXFBMSA-N 472.654 5.849 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccccc2C(C)C)S(C)(=O)=O)cc1 224840858 VULVMMLSTAOMIX-OAQYLSRUSA-N 458.668 5.722 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1OCC 224842501 IFVBFNBVFKOGCP-OAQYLSRUSA-N 498.639 5.422 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1ccncc1 224861837 ONGIEWLSKJDTKD-DQEYMECFSA-N 490.032 5.479 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224866093 AEMNHDDEGBPDBP-GDLZYMKVSA-N 484.640 5.381 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224872635 LHISKGSKFWTBOH-RUZDIDTESA-N 491.503 6.629 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2ccc(Cl)cc2C)cc1 224903232 RMYTXWXJEQIUBW-UHFFFAOYSA-N 498.048 5.391 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 225152375 QISCSIUVDDSVOE-KQWNVCNZSA-N 468.534 6.066 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(CC)cc1 225285326 HFMMJDHPEILVGI-GDLZYMKVSA-N 470.657 5.738 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)c(C)c1 225332347 GHVSMZDLNPTIJH-GDLZYMKVSA-N 486.656 5.547 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 225431223 NUOBIDGLVLAPAK-SANMLTNESA-N 497.010 5.414 0 40 JKAB COc1ccc(-c2cc3ccccc3n2C[C@H](O)CN(Cc2ccccc2)[C@@H]2CCCC[C@H]2O)cc1 245228700 CPUSEDMZFOPLDE-XOPMNVLASA-N 484.640 5.484 0 40 JKAB C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(=O)O 253532294 RLTDMRMWVUCOAI-QCJMNPBJSA-N 470.694 6.724 0 40 JKAB biogenic,in-vitro CC1(C)[C@H](CC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C[C@@H]1C(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 253595860 JXULHEGZLRKCOQ-HYJXUOKTSA-N 456.715 5.701 0 40 JKAB C[C@@]1(Cc2ccccc2)Cc2cc(CCC(=O)N(CCC(=O)O)Cc3cccc(Cl)c3)ccc2O1 257259297 KXSHPQCILPGWQZ-GDLZYMKVSA-N 492.015 5.712 0 40 JKAB C[C@]1(NC(=O)Cc2ccc(Cl)cc2)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccccc2)C1 257271303 MXSXCTFAZSMNBL-RMTZWNOUSA-N 454.397 6.704 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 260851017 BLOSCRHYUNCQIT-NQHRYMMQSA-N 462.619 5.026 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccccc1 260941258 SDRASCWCRVBRHT-JOCHJYFZSA-N 464.631 5.247 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 408531322 MTQRNZNETCPWEL-GFCCVEGCSA-N 481.323 5.052 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1NC(=O)c1cccc(Cl)c1 408552532 QNUPSNTWPMNLCW-UHFFFAOYSA-N 458.967 5.525 0 40 JKAB C[C@H](NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Cl)ccc21)c1ccccc1 408576225 FWZUNJGKGQXUNQ-HNNXBMFYSA-N 495.366 5.148 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C(=O)N1Cc1cccc(Br)c1 408600985 IAYURSJBKZENCI-VXLYETTFSA-N 476.298 6.224 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)c3ccc(OCc4ccccc4)c(OC)c3)cc2)cc1 408618304 FZXLUDRIUGWIIY-UHFFFAOYSA-N 455.510 6.327 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)Cc1ccc(Cl)c(Cl)c1 408626397 YODZQPAPRGKIBI-UHFFFAOYSA-N 489.730 5.066 0 40 JKAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1ccc(Br)c(Cl)c1 408648057 CDOBPXSCDCDJTI-YJPXFSGGSA-N 490.781 5.129 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 408666398 HUVSQNVVCNXWCA-UHFFFAOYSA-N 497.684 5.566 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)N(C)C4CCCCC4)cc3)C(=O)[C@H]2C1 408683859 NQIXVHDLUWSKPJ-NOZRDPDXSA-N 499.611 5.189 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(NC(=O)c5ccc(C)cc5)cc4)c3)C(=O)[C@H]2C1 408689696 ZCIURHKEASONAN-UIOOFZCWSA-N 493.563 5.345 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2ccc(Cl)cc2)c1 408694346 JHOVIXDJDJVERF-UHFFFAOYSA-N 480.955 6.941 0 40 JKAB Cc1ccccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1 408697778 JIJLWPMHMCSGID-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB CCN(c1ccc(C(=O)NCc2ccccc2Cl)cc1)S(=O)(=O)c1ccc(SC)cc1 408704255 ZANRVCBBMOUEFI-UHFFFAOYSA-N 475.035 5.207 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nccs1)C(c1ccccc1)c1ccccc1 408739159 YSQYRQGGMVWOOV-DEOSSOPVSA-N 480.593 5.123 0 40 JKAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1Cl 408777482 AIGNXDXHEGHQIR-ZGOFBEGVSA-N 495.044 6.480 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N1Cc1ccc(Cl)cc1 408869527 PURSNHAUVMNHPK-UUYOSTAYSA-N 488.367 6.948 0 40 JKAB COc1ccc(Br)c2c1-c1nc(Nc3cccc(C(F)(F)F)c3)sc1CC2 408896225 QRIBOLCRUHZPFA-UHFFFAOYSA-N 455.299 6.442 0 40 JKAB COc1cc(OC)c(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1Br 409054258 INSCVAZOHXPFEX-PXNMLYILSA-N 454.729 5.361 0 40 JKAB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1F 409087899 UXLCZAIJJNSYKK-NDENLUEZSA-N 458.917 5.292 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1 409102945 BXRQFNZOWDDCLI-ZVHZXABRSA-N 475.566 5.715 0 40 JKAB Cc1ccc(Cl)cc1NCc1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409111021 AAXDKYGGSUKTAD-UHFFFAOYSA-N 475.630 8.453 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)NC1CCCC1 409146807 KXUOKIRJZYPQBM-XKZIYDEJSA-N 479.989 5.594 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O)Nc1ccc(Cl)cc1 409151130 GJKNNXDEWLRLEL-ODLFYWEKSA-N 456.882 5.414 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(Cn2nnc3ccccc32)cc1 409173420 MQMUOCPQZNQVQM-HHHXNRCGSA-N 481.939 5.914 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C2=O)cc1 409177310 DFPKUVGFDCZQSG-IWIPYMOSSA-N 490.556 5.642 0 40 JKAB COc1ccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(C)cc3)n2C)cc1Br 409194311 JWLFRDXRRTTWGP-RFBIWTDZSA-N 493.426 6.241 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)C1=O 409240029 NZPKDQSAFFZPEE-XDHOZWIPSA-N 476.392 5.791 0 40 JKAB S=C(Nc1ccc2ccccc2c1)Nc1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1 409336206 MXFWDWWTNWFXRM-UHFFFAOYSA-N 460.566 6.582 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)cc2Cl)N[C@H]1c1ccccc1OCC 409336793 QILGVDQOTMFVTD-NRFANRHFSA-N 479.429 6.163 0 40 JKAB COc1ccccc1Cn1nc(-c2c(C)cc(C(C)C)cc2OCC(=O)O)cc1-c1ccc(F)cc1 585264408 ALTQWBDHRKKDOX-UHFFFAOYSA-N 488.559 6.308 0 40 JKAB COc1ccc(C(=O)N2CCCCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)cc1 643582233 OZZGAYGTFQMQDZ-RSXGOPAZSA-N 464.606 5.174 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)cc1 649406 WLLXMJLFERIPLP-UHFFFAOYSA-N 472.614 5.523 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1sc2nc(-c3ccc4c(c3)OCO4)ccc2c1N 661448 UCNQXHNAIHMFGT-UHFFFAOYSA-N 453.907 5.189 0 40 JKAB CCOC(=O)COc1c(OC)cc(Cl)cc1[C@H]1Nc2ccccc2C(=O)N1c1cccc(C)c1 679672 UWSGFHNZNKXDSS-VWLOTQADSA-N 480.948 5.370 0 40 JKAB aggregator COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)C4CCCCC4)cc3s2)cc1 716560 ZEYFEUUWBMODQS-UHFFFAOYSA-N 455.605 5.555 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccco3)cc2c(=O)n1Cc1ccc(-c2ccc(Cl)cc2)cc1 930735 RGDYUVLVMRSETO-UHFFFAOYSA-N 469.928 5.919 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cccc(-c2cc3ccccc3oc2=O)c1 1762376 URXJNUPKUJXQST-UHFFFAOYSA-N 492.918 7.174 0 40 JKAB CCc1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccccc4C)ccc3c2=O)cc1 1915215 PFOKAYOAOWHYBW-UHFFFAOYSA-N 454.444 7.054 0 40 JKAB CCc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)cc2)cc1 1953779 MKYOHKDCTZBPEZ-UHFFFAOYSA-N 451.954 5.065 0 40 JKAB CC(C)(C)c1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)cc1 2088645 FHDSNUQAGFEQRT-UHFFFAOYSA-N 467.588 6.301 0 40 JKAB C[C@@H]1C[C@@H](C)CN(C(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccc(Br)cc23)C1 2108056 WUSGJUJBBCXOSV-QZTJIDSGSA-N 479.462 7.080 0 40 JKAB CCCCc1ccc(N2COc3c(cc4c(-c5ccc(OC)cc5)cc(=O)oc4c3C)C2)cc1 2114348 XPCAGRJDSFEVQI-UHFFFAOYSA-N 455.554 6.476 0 40 JKAB biogenic C[C@@H](NC(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)c1ccccc1 2188461 XUIZZBSJBPKNBN-OAHLLOKOSA-N 482.030 6.172 0 40 JKAB CCOc1ccc(-n2sc3c(c2=S)-c2cc(C)ccc2N(C(=O)C(F)(F)F)C3(C)C)cc1 2280789 FWCXKVIDEKCVME-UHFFFAOYSA-N 478.561 6.786 0 40 JKAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CC(c1ccccc1)c1ccccc1 2368605 SEMHMCXBEHZRNG-UHFFFAOYSA-N 477.358 5.878 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 2433851 LVHZUIQYAUAIMY-MHZLTWQESA-N 495.619 6.504 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccc(OC)cc2)cc1 2449992 AGHULYWRHUKRNG-UHFFFAOYSA-N 488.613 5.689 0 40 JKAB O=C(c1ccc(Br)cc1)c1nc(N2CCCCC2)c2c3c(sc2n1)CCCC3 2628586 SRKBBKGLBDCGTC-UHFFFAOYSA-N 456.409 5.554 0 40 JKAB CC(=O)c1ccc(OCCCC(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1 2655893 MPZRBTJXKMHESR-NDEPHWFRSA-N 455.510 5.697 0 40 JKAB Cc1ccc(NC(=S)N[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c(C)c1 2682901 OPLNQQPRTMPVLK-CKDFRHGISA-N 456.826 5.116 0 40 JKAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c(C)c2cc1C 2704488 MFYLPWZYRKSYHG-UHFFFAOYSA-N 453.520 5.016 0 40 JKAB CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(CC)cc3)cnc3ccc(OC)cc23)cc1 2715797 RAORQIUJDMILCG-UHFFFAOYSA-N 475.566 5.268 0 40 JKAB O=C1[C@H](Cc2c[nH]c3ccccc23)N=C2c3ccccc3N=C(SCc3ccccc3F)N12 2964254 UXQVZGSCTCPKOG-QHCPKHFHSA-N 454.530 5.442 0 40 JKAB Cc1cccc(C)c1-n1c(CSCc2ccccc2)nc2c(Cl)cc(Cl)cc2c1=O 3049157 RISLFYISEGUMJT-UHFFFAOYSA-N 455.410 6.743 0 40 JKAB Cc1ccc(NC(=S)N[C@H](NC(=O)CCc2ccccc2)C(Cl)(Cl)Cl)c(C)c1 3137263 XAZHMLDAHPPAPA-SFHVURJKSA-N 458.842 5.035 0 40 JKAB CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)N1CCc2ccccc21 3245591 BCFTYFHSIJDYFV-UHFFFAOYSA-N 481.592 6.551 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1Br 3299571 YWHSRTUALHIPMB-UHFFFAOYSA-N 462.372 5.943 0 40 JKAB Cc1ccc(/C=C/C(=O)Nc2ccccc2CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)o1 3324832 PCCBHCKZGITAQA-WUKNDPDISA-N 485.587 7.577 0 40 JKAB CCCn1c(C)cc(C(=O)CSc2nn(-c3ccc(Cl)c(Cl)c3)c(=S)s2)c1C 3326060 ADWRHVMRXYBTMK-UHFFFAOYSA-N 472.488 6.773 0 40 JKAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)cc2N)sc(C)c1-c1ccc(C)cc1 3329436 MWOWJRIOGQWZTI-UHFFFAOYSA-N 486.977 5.240 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)Nc1ccc(OC(F)F)cc1 3351864 NYNIGPPZVABNSW-UHFFFAOYSA-N 460.695 6.054 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nnc2-c2ccc(Cl)cc2)cc1Cl 3372418 DBTOWKOCOYERMI-UHFFFAOYSA-N 493.419 7.006 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(C)n1-c1ccon1 3412663 GZLAHJJLRPVNNC-UHFFFAOYSA-N 455.543 5.305 0 40 JKAB COc1ccc(N(Cc2cc(OC)c(OC)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 3414115 KZWMOLNBGZEVFP-UHFFFAOYSA-N 461.967 5.070 0 40 JKAB CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@@H](CC)C(=O)N32)cc1OCC 3636868 BFLYIYCHPJHDNP-UPVQGACJSA-N 494.613 5.266 0 40 JKAB O[C@H]1C[C@H]2CCCC[C@H]2C[C@]1(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 5385375 AIBSLSNLTJLQEI-JDZJWIEASA-N 458.598 5.993 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(C3CCCC3)S(=O)(=O)c3ccccc3Br)cc12 6321714 OMCLJKIHQZDYHZ-UHFFFAOYSA-N 489.435 5.041 0 40 JKAB CCOC(=O)[C@@H]1CCCc2c1[nH]c1c(C(=O)N(C(=O)NC3CCCCC3)C3CCCCC3)cccc21 8453975 HQQZRTAHWJLNBM-XMMPIXPASA-N 493.648 5.968 0 40 JKAB COc1ccccc1CCNC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O 8612891 RAGIAQLWFSCXFM-UHFFFAOYSA-N 461.558 5.364 0 40 JKAB CCOCCCn1c(SCc2ncc(-c3ccccc3)o2)nc2sc(C)c(C)c2c1=O 8719125 MYTBWFXHSUNJPU-UHFFFAOYSA-N 455.605 5.449 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3cc(Cl)ccc3C)C2)nc2ccccc21 8755170 XDWFKQJZZDDIAN-LJQANCHMSA-N 475.976 5.606 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccccc21)c1ccc(C2CCCCC2)cc1 8783328 VFLRZHBATBRIFX-GDLZYMKVSA-N 457.545 5.881 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)N(c4ccccc4Cl)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8788884 ZWEFIDAVWUMVRN-NGOKVRLYSA-N 469.972 6.213 0 40 JKAB biogenic Cc1c(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)cccc1-c1nn2c(C)nnc2s1 8832831 UWWIBCNAPSRUIJ-JLHYYAGUSA-N 476.631 5.119 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](C)n1cnc2scc(-c3ccc(Br)cc3)c2c1=O 8844018 AHVVZTFZWUFKGR-CQSZACIVSA-N 498.402 5.486 0 40 JKAB O=C(OCc1cc(=O)n2ccsc2n1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 8881515 ODUVIPLFPCPXHF-UHFFFAOYSA-N 453.932 5.043 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3cccc4ccccc34)c3cc(Cl)ccc32)cc1 8922689 PAAABIUVZSBYKT-NDEPHWFRSA-N 455.941 5.809 0 40 JKAB CC[C@@H](C)c1ccccc1OCCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 8985755 OKNDOLUGCDISNT-JYVDLOGNSA-N 484.621 5.818 0 40 JKAB CCN(CC)CCCNc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CCC3 9089996 OJHFETXTIFSQCW-UHFFFAOYSA-N 457.713 5.792 0 40 JKAB COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccc(Cl)cc2)c1 9120004 AQEUNDMMNZQSPS-UHFFFAOYSA-N 465.358 5.079 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2F)n1C1CCCCC1 9167244 XLWKAUDWSUDYPN-MRXNPFEDSA-N 454.571 5.717 0 40 JKAB CC(=O)Nc1cc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)ccc1O 9216824 JMHDBPOMMQDGLZ-UHFFFAOYSA-N 470.982 5.353 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2)cc1Cl 9237205 HHZRNRXWTDELTI-NHCUHLMSSA-N 477.977 5.005 0 40 JKAB Cc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(Oc4ccccc4)cc3)sc2c1 9241513 YXBMZUQNLIGZEG-UHFFFAOYSA-N 451.551 6.639 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCc1ccccc1Cl 9295804 LFPNEYQNMFJDTK-HMAPJEAMSA-N 495.000 5.589 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1nc(C)c(C)s1 9302385 QQCGUGOJTWDOHY-UHFFFAOYSA-N 467.620 5.143 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)N1CCc2ccccc2C1 9439633 CKUVNJRSXNFRJS-UHFFFAOYSA-N 467.399 5.054 0 40 JKAB COc1ccc(CSc2nnc(-c3cc4ccccc4o3)n2-c2ccccc2)cc1Br 9463823 SGEDHEMDUHSNPJ-UHFFFAOYSA-N 492.398 6.744 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(-n3nncc3-c3ccc(Br)cc3)cc2)cc1 9489833 JJYSEDSCDNYHFA-UHFFFAOYSA-N 491.389 6.128 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cccc(Br)c2)cc1C 9518404 JEQSAZAVGQQNNX-UHFFFAOYSA-N 463.331 6.317 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21 9614508 GBIYMYNLJAVVSI-XIFFEERXSA-N 489.615 6.793 0 40 JKAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 9663215 CHFKHKKRHYLVQN-IBGZPJMESA-N 461.635 5.578 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCC(c2ccccc2)=N1 9664510 DBUBJHDCYOVLHC-UHFFFAOYSA-N 465.648 5.164 0 40 JKAB Cc1csc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2CC(C)C)n1 9699364 VEIGWBXIDPTYEM-UHFFFAOYSA-N 456.424 5.404 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(Cl)cc1Cl 9699368 OJEAFVYICCKHNM-UHFFFAOYSA-N 453.370 5.778 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)c(Cl)c1 9752549 ROCHQHFQDUNHEH-UHFFFAOYSA-N 467.978 5.950 0 40 JKAB CCOc1ccc2nc(SCC(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C(C)C)[nH]c2c1 9966811 OTPQRFYMJGMKRE-UHFFFAOYSA-N 485.997 5.194 0 40 JKAB COc1ccc(CCC2CCN(CC(=O)Nc3c(Cl)cccc3C(F)(F)F)CC2)cc1 11419969 QRIDKWLLSXRNPD-UHFFFAOYSA-N 454.920 5.651 0 40 JKAB O=C1N(Cc2ccc(Cl)cc2)c2ccccc2C12c1cc(O)ccc1Oc1ccc(O)cc12 12377353 GPESFTAFEFZSEH-UHFFFAOYSA-N 455.897 5.738 0 40 JKAB O=C(/C=C/c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 12531183 FRAAVLIBOXJXGK-KPKJPENVSA-N 491.794 5.555 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nc(C)c(C)n1C[C@H]1CCCO1)c1ccccc1 12552996 AGHBHUWBUQEVDR-QPPBQGQZSA-N 465.619 5.468 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccc(Br)cc3)c(-c3nc4ccccc4[nH]3)cc12 12569566 SKQRBYLNTQWAIU-UHFFFAOYSA-N 480.369 6.702 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 12599896 KRNVBAWJRPOJQV-PNCHPQGNSA-N 451.588 6.124 0 40 JKAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1csc(-c2ccc(Cl)cc2)n1 12769831 OTEPZPLPGHMOLR-UHFFFAOYSA-N 453.873 5.193 0 40 JKAB COc1cc(OC)c(OC)cc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 12802248 DRJCLEFADQKEIC-MDWZMJQESA-N 493.357 5.344 0 40 JKAB COc1ccccc1NC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C(C)(C)O2 12875647 PHTOFOBRFKJCLB-UHFFFAOYSA-N 468.912 5.444 0 40 JKAB O=C(OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1)c1ccc2c(c1)OCO2 12979254 COFKTGPPJJFMDT-UHFFFAOYSA-N 490.512 5.068 0 40 JKAB CCn1c2ccccc2c2cc([C@@H](C(=O)NC3CCCC3)N(C(=O)c3ccco3)C3CCCC3)ccc21 13025655 BHYDXBCVIYOFNI-LJAQVGFWSA-N 497.639 6.592 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 13109560 NAEXQGBIBYTXIV-UHFFFAOYSA-N 454.913 6.385 0 40 JKAB COC(=O)[C@@H](C)Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1 13116903 DZYOKXVBELMNNB-MRXNPFEDSA-N 465.962 6.034 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494782 NZKGOXUFRVTDAC-AREMUKBSSA-N 470.621 5.400 0 40 JKAB CCCOc1ccc(C2=NNC(c3ccc(OC)cc3)=Nc3ccc(OC(F)(F)F)cc32)cc1 13503423 NTRBIPSBHGSPEE-UHFFFAOYSA-N 469.463 5.817 0 40 JKAB O=C(CCCCN1CCCCC1)c1ccc2c(c1)-c1ccccc1/C2=C/c1ccc2c(c1)OCO2 13511551 MMPUYPQTPISBPV-IMRQLAEWSA-N 465.593 6.824 0 40 JKAB Cc1cccc(-n2c(/C=C/c3ccccc3C)nc3ccc(I)cc3c2=O)c1 13597275 AUMOYXFPQGTZMP-JLHYYAGUSA-N 478.333 5.778 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c2C)cc1 13681242 GUCDKQHFJFLBMR-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 13940693 ZBVPZTVHJSGIED-OJOFMDDYSA-N 462.927 7.055 0 40 JKAB O=C(CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)Nc1cccc(C(F)(F)F)c1 13955616 GTJZHAZZAFKUEX-XMMPIXPASA-N 463.459 5.761 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1 13987853 ZIMDKHNPVXDHMR-UHFFFAOYSA-N 462.615 5.159 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc([C@H](C)Oc3ccc(F)cc3)o2)c2ccccc2)c1 14240959 RHRRDQSAZAYEHY-MBSDFSHPSA-N 477.561 6.438 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)ccc1-c1cc2ccccc2oc1=O 14276335 IVUQJENGPRUUKC-UHFFFAOYSA-N 483.376 6.202 0 40 JKAB COc1c(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)cc2ccccc2c1Br 14279018 JJDUWAFEFPRIFH-UHFFFAOYSA-N 494.374 5.338 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)c3ccc(Oc4ccccc4)cc3)o2)c1 15304090 MYOYOKOBBSLCFQ-UHFFFAOYSA-N 474.582 6.848 0 40 JKAB CCOC(=O)C1CCN([C@H](c2ccc(F)cc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 15441100 DSAYOBQULYPJFC-RUZDIDTESA-N 494.632 6.121 0 40 JKAB COc1ccc([C@@H]2CCCN2C(=O)C2CCC(C(=O)N3CCC[C@@H]3c3ccc(OC)cc3)CC2)cc1 15534999 MVEBHGIOJTWLQA-SAQZFTKTSA-N 490.644 5.537 0 40 JKAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl 16116169 CCZVRNHXLAKDKF-RXJAJXMTSA-N 472.371 6.417 0 40 JKAB CCOc1cc(OCC)c(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1Br 16161855 XHPOZJJZQREBPH-ZRELAVNMSA-N 477.424 5.409 0 40 JKAB Cc1cc(OC(=O)c2ccc(C(=O)Oc3cn(-c4ccccc4)nc3C)cc2)n(-c2ccccc2)n1 16283372 OKVFPRMLDWZGBC-UHFFFAOYSA-N 478.508 5.113 0 40 JKAB Cc1ccc(C(=O)C[C@@H](Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc1 16291832 BVTJPGHQZNYVGF-JOCHJYFZSA-N 468.462 8.139 0 40 JKAB C[C@H]1S[C@]2(C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)N(c2ccc(Cl)cc2)C1=O 16608187 VHRMQLYIASVYPF-DNOBIOAJSA-N 490.028 5.024 0 40 JKAB O=C1C[C@@H](c2ccc(Br)cc2)N[C@H](c2ccc(Br)cc2)[C@H]1c1ccccc1 19201783 GWXVHIWWZSJFAP-ACIOBRDBSA-N 485.219 6.340 0 40 JKAB Cc1nc(Nc2nc(-c3ccccc3)cs2)ncc1C(=O)Nc1ccc(Oc2ccccc2)cc1 19819570 FDLMYZXNOHOFKS-UHFFFAOYSA-N 479.565 6.697 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(Cl)cc2)c(C)c1 20004909 MEQRJZPQJPRPRL-HYBUGGRVSA-N 485.049 5.032 0 40 JKAB Cc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c2ccccc2)cc1 20454027 GNTILFVHGNPZJF-SANMLTNESA-N 497.060 5.096 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 20483553 YPKXVZIGDBKPEF-PMERELPUSA-N 498.648 5.713 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCC)c(OC)c1 20633421 QQCGDUFFEWPKCR-AREMUKBSSA-N 469.541 5.433 0 40 JKAB Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1 21595988 CFHQJRIKNHIPBK-JQIJEIRASA-N 495.629 7.058 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccnc1Nc1cccc(Br)c1 22072905 SUFPRBDLJNQDKK-UHFFFAOYSA-N 452.230 5.739 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 22278699 XDHRTVROLHKYHC-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB Cc1ccc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 22512282 OSQRPNPXQJIZIF-KRWDZBQOSA-N 483.461 5.029 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 22524605 VSTOQAQWEANQRN-MHZLTWQESA-N 452.554 5.608 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1 22715738 BFPGNLXSXWXQEY-MRXNPFEDSA-N 479.374 6.788 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4c(OC)cccc4OC)c3)nc2c1 22747721 VTOBAMVQHXDBJF-INIZCTEOSA-N 489.597 6.152 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1Cl 22755686 STOACXGONAYDFN-UHFFFAOYSA-N 495.988 5.909 0 40 JKAB CCN(CC(=O)Nc1ccccc1Cc1ccccc1)Cc1nc(O)c2ccc(Cl)cc2n1 23908664 JJTXBXBOHFFWMC-UHFFFAOYSA-N 460.965 5.040 0 40 JKAB CCCc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)cc1 24928089 RIJWYKCZDWGZFF-UHFFFAOYSA-N 477.413 5.928 0 40 JKAB O=c1/c(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)sc2nc(/C=C/c3ccccc3)nn12 26842386 PHWBQEUUWXBEOZ-KRWXNTFSSA-N 466.349 5.436 0 40 JKAB COc1ccccc1-c1csc(NC(=O)c2cc(Br)c(Br)s2)n1 28232796 CXOBCIXTYXRHCO-UHFFFAOYSA-N 474.199 5.658 0 40 JKAB CCc1ccc([C@@H]2c3c(-c4ccc(OC)cc4)nn(C)c3C(=O)N2CCc2ccccc2)cc1 32593555 MJVFIGNNZMRVOM-HHHXNRCGSA-N 451.570 5.446 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCc1cc(=O)c2c(C)ccc(C)c2[nH]1 33067701 PCNVSNOBJWLABC-UHFFFAOYSA-N 462.619 5.751 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3ccc(F)cc3Cl)nc2c1 33074089 IRWFNFUWMYRDNJ-UHFFFAOYSA-N 496.007 5.669 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)cc1Cl 33714834 OBPYSVNFYRHYAE-UHFFFAOYSA-N 458.798 5.382 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc4oc(-c5ccccc5F)nc4c3)o2)cc1C 33741670 YSVMACDCUPANGX-UHFFFAOYSA-N 485.540 6.638 0 40 JKAB O=C(Nc1nc(C(c2ccccc2)c2ccccc2)cs1)C(c1ccccc1)c1ccccc1 33789722 CXGJSOHDCHOTHL-UHFFFAOYSA-N 460.602 7.094 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccc(C)c(Cl)c2)cc1OC 35352887 ZNCQEWWTGXIIRU-UHFFFAOYSA-N 459.711 5.303 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccccc3SC)cc1)=NCC2 35623004 HYXLPWZWCWMKBZ-UHFFFAOYSA-N 461.587 5.658 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 35645403 HTZJKTCDQMDVLT-SRZZPIQSSA-N 489.811 7.117 0 40 JKAB COc1ccc(-c2noc(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCCC4)n2)cc1 35671342 CNJUEYJQOWPOLN-UHFFFAOYSA-N 465.962 6.258 0 40 JKAB CCc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(F)c3)n2)cc1 38651888 CXFRKWHGKDQEDA-UHFFFAOYSA-N 457.552 5.300 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)C1CCN(Cc2ccccc2F)CC1 39772014 QHAMDKGIZXPOJA-UHFFFAOYSA-N 455.426 5.394 0 40 JKAB O=C1C[C@H](C(=O)Nc2cccc3ccccc23)c2c(nc(Nc3ccc(Cl)cc3Cl)[nH]c2=O)N1 40399526 BYIZKMUWVKQVTA-HNNXBMFYSA-N 494.338 5.038 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3nccs3)n2-c2cccc(C(F)(F)F)c2)cc1 44087742 BTKCOVLHAODBBY-UHFFFAOYSA-N 490.532 5.754 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 44900160 GNBZZYVNFIMLDB-DEOSSOPVSA-N 495.000 6.090 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)NCC(F)(F)F)cc3)c3c(C)noc3n2)cc1 45328946 UGQXBIFPECYINS-UHFFFAOYSA-N 468.435 5.051 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cc3ccccc3)nc3ccccc3c2=O)nc1 49672395 FHAJOMIFCGNUFI-UHFFFAOYSA-N 492.604 5.411 0 40 JKAB Cc1ccc(C)c(-c2cc3c(SCc4nc(-c5ccc(Cl)cc5)oc4C)nccn3n2)c1 57510899 HTWVSWJUMRYSBI-UHFFFAOYSA-N 460.990 6.922 0 40 JKAB COC(=O)CN(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 57531171 FJFFYICNSSRDOM-JIPXPUAJSA-N 470.613 6.144 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12 59500405 YAOKKESNEVLQAV-ZQFKLAOWSA-N 458.355 5.410 0 40 JKAB biogenic Cc1cc(C)n(CC(=O)Nc2ccc(Cl)cc2F)c(=O)c1-c1nc(-c2ccc(Cl)cc2)no1 62728219 QUFNMOKUOBKLBM-UHFFFAOYSA-N 487.318 5.267 0 40 JKAB Cc1cc(C(=O)CSC2=N[C@@H]3SC=C(c4ccccc4)[C@H]3C(=O)N2C)c(C)n1-c1nccs1 70503713 WJXWWJWPPAIRFR-NHCUHLMSSA-N 494.667 5.025 0 40 JKAB Cc1cc(C)cc(-n2nnnc2SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1 73667048 BOKDJWICILOWFK-UHFFFAOYSA-N 452.624 5.555 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(OC(C)C)cc2)cc1 85876986 CDDHAXIBBPNNSQ-FQEVSTJZSA-N 472.493 5.402 0 40 JKAB biogenic CC(C)(C)[C@@H]1C/C(=C/c2ccccc2Br)c2nc3ccccc3c(C(=O)O)c2C1 89642979 CKIMEKMFZCINQF-TXQCQQFXSA-N 450.376 6.845 0 40 JKAB O=C(CSc1nnc2ccccn12)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 96494712 OBVAJBMFLMIYJN-WTEKXHNASA-N 491.667 5.768 0 40 JKAB O=C(COc1ccccc1F)NC[C@H]1CC[C@H](c2ncc(Cl)cc2-c2ccncc2)CC1 100492865 BNBMDVQEHPXXPD-IZAXUBKRSA-N 453.945 5.405 0 40 JKAB C[C@]12CC3CC(C(=O)NCCCn4nc(C(F)(F)F)c(Cl)c4C4CC4)(C1)C[C@](C)(C3)C2 102648363 WZGLMMNFHKJQAB-BZTYOFRGSA-N 457.968 5.936 0 40 JKAB COc1cc([C@@H]2C3=C(O)C[C@H](c4ccc(O)cc4)CC3=Nc3c2c(C)nn3-c2ccccc2)ccc1O 102718997 LPUDVUJEPXJHEX-NGOKVRLYSA-N 493.563 6.208 0 40 JKAB CCCCc1c(O)n(-c2ccc(C)c(C)c2)c(SCC(=O)Nc2ccc(Cl)cc2)nc1=O 102860793 BMEWHYQXYXEZCL-UHFFFAOYSA-N 472.010 5.282 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)c2ccccc21 106727735 XLMZENRYDOHQKI-NDENLUEZSA-N 455.377 6.050 0 40 JKAB O=C1Nc2ccc(Br)cc2[C@]12Oc1ccccc1[C@H]1CC(c3ccccc3Cl)=NN12 106937392 SVXJJSLSYLLMBH-OFNKIYASSA-N 480.749 5.451 0 40 JKAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@H]12 195529833 AXAFXBOWUJFOJU-OZXSUGGESA-N 459.981 5.158 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2F)C(=O)N1Cc1cc2c(cc1Cl)OCO2 205666574 MTTKKBPXKBMRCW-AUEPDCJTSA-N 497.931 6.023 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 214767052 HITFCFDAOAWNGV-GIJQJNRQSA-N 499.202 7.797 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 222552514 LORSPRORCVDVTN-KDYSTLNUSA-N 460.618 5.503 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 222769714 NANHNGSFQBJJIR-QGZVFWFLSA-N 489.830 5.923 0 40 JKAB CCOc1ccc(N(CC(=O)NCc2cccc3ccccc23)S(=O)(=O)c2ccc(C)cc2)cc1 222835606 UIIZJAKYTAMSBA-UHFFFAOYSA-N 488.609 5.059 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)cc2C)cc1 222943822 CUCIFPUUSQDOGU-HXUWFJFHSA-N 462.615 5.474 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 223323963 ZCLBVHIHQREFBF-INIZCTEOSA-N 469.840 5.913 0 40 JKAB CC(C)OCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223363579 MJPUIAVQCPUYLK-NDEPHWFRSA-N 493.047 5.584 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 223511542 DYNGYFMLZLLWQS-IBGZPJMESA-N 477.070 5.555 0 40 JKAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 223517488 MJKFUTVLLJTUBD-GOSISDBHSA-N 481.489 5.603 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 223528980 MDCGXRASSLTICN-NRFANRHFSA-N 499.866 6.056 0 40 JKAB COCc1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 223590145 MZYXXODENQRJAN-UHFFFAOYSA-N 493.412 5.282 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223903945 JOUYKIAHNVQGAU-SFHVURJKSA-N 493.500 6.011 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 224093870 IJYCIAHTGALITB-IBGZPJMESA-N 471.022 5.284 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(CC)cc1 224102998 ZNDQSQSIYUAJLS-LJAQVGFWSA-N 470.657 5.656 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1C 224281423 VIXCIRCDIGJQCG-RPBOFIJWSA-N 469.566 5.834 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224282287 NSFGLVVVZQDFFQ-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1SCc1ccc(Cl)cc1)Cc1ccccc1 224296211 XLRJQFZFYQKKIE-UHFFFAOYSA-N 475.035 5.033 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 224595021 RVCXVVBFUNJGEC-HSZRJFAPSA-N 461.071 5.461 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccc2ccccc2c1 224647766 GEHHMDLGYFLNGZ-UHFFFAOYSA-N 494.635 6.397 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224784924 OLNOXOSEDVZZIG-HKBQPEDESA-N 496.695 6.442 0 40 JKAB O=C(NCc1ccccc1CN1CCCCC1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 224839763 PGRXUHUXUVZREK-UHFFFAOYSA-N 474.476 5.508 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c(C)c1 224873337 IKBHNHJHOWUBQD-AREMUKBSSA-N 493.047 5.500 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224896673 WHXRRQSUVUYUMC-LJQANCHMSA-N 491.459 5.855 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1cccnc1 225037679 ZRBAHDKKZHNEBG-SVBPBHIXSA-N 482.657 5.359 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)cc1 225056128 LFULGFIHMPQTIP-IZZNHLLZSA-N 498.608 5.515 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 225078714 JXULSCSRLHTPIF-IRXDYDNUSA-N 495.845 5.122 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 225172697 NROLMNDBJVFWRB-CVEARBPZSA-N 453.435 5.418 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)cc1 225358170 REVOWBLKZXQENE-UIOOFZCWSA-N 454.599 5.837 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccn2)N1c1ccc(OC2CCCC2)cc1 225361992 VWZOCNQIBDRUJO-KAYWLYCHSA-N 481.625 5.766 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)c1 225450450 DQWZUPVHHHBACH-PQPBAKKCSA-N 464.565 5.882 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1S(=O)(=O)Nc1ccccc1 225513272 PMJZDAWEYVHIFA-UHFFFAOYSA-N 484.990 5.220 0 40 JKAB COc1ccccc1Cn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nc2ccccc2c1=O 225531368 KLVUKFGZBCNWMI-UHFFFAOYSA-N 490.972 5.449 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)c1 225627430 VMIRKQBULQFDKM-SVBPBHIXSA-N 487.673 5.616 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c(C)c1 225760199 NZHOBWBLSBWNQT-MUUNZHRXSA-N 486.656 5.403 0 40 JKAB O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 225796882 YXEQXPDLWSWHQJ-UHFFFAOYSA-N 461.433 5.070 0 40 JKAB COc1cccc(C(=O)N2C[C@H]3CC[C@H](Cc4ccc(F)cc4)[C@H]3C2)c1OCc1ccccn1 257222358 DSZVYCLHVVOUFF-DNRQZRRGSA-N 460.549 5.149 0 40 JKAB C[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4)cc3)[C@H]1CCCCCN2 257335066 YINVRNXMPFFUOL-YCVJPRETSA-N 461.650 5.039 0 40 JKAB Cc1cc(Nc2cc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(C(C)(C)C)n2)[nH]n1 257335580 YKVRRRHKYJKQMZ-UHFFFAOYSA-N 485.007 5.437 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccccc1F 408577312 YHPCPNKJUPYKRC-UHFFFAOYSA-N 472.847 5.551 0 40 JKAB Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)c1C 408591609 ITMYTBHLPNBIFG-NRFANRHFSA-N 477.413 5.139 0 40 JKAB Fc1cccc(COc2ccc(Br)cc2CNc2ccc(Cl)cc2Cl)c1 408607288 KOEUUHDDJGZICU-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](C)CCc2ccccc2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408618938 GWGPZQDKVGLYMG-SFHVURJKSA-N 490.547 5.566 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(OC)cc2OC)cc1 408628555 YTNQCHCBBAZLDE-UHFFFAOYSA-N 482.385 5.415 0 40 JKAB CCn1c(S/C(=C\c2cc(C)n(-c3cccnc3)c2C)C(=O)O)nnc1-c1ccc(Cl)cc1 408631484 FDFZQPYNWPBGRK-BKUYFWCQSA-N 479.993 5.639 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)cc1C 408698053 NDAIAMYLIZVVGO-UHFFFAOYSA-N 480.351 5.898 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1 408698811 PTBDYRHJICSZPT-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1 408748981 DDDFPLVSWYNGBC-HZPDHXFCSA-N 495.453 6.725 0 40 JKAB CCOc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl 408838202 CTFUWCVKZDOVHC-CIAFOILYSA-N 496.346 6.264 0 40 JKAB COc1ccc(Br)c2c1-c1nc(Nc3cc(Cl)cc(Cl)c3)sc1CC2 408886655 HXLZSLCGVYMZPA-UHFFFAOYSA-N 456.192 6.730 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCc2cccc3ccccc23)=N1 408989079 JSVRYHTYNOPBPN-HHHXNRCGSA-N 463.606 6.686 0 40 JKAB COc1cc([C@@H]2NC(SCc3ccccc3)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408994331 YNFXQNPHZCSIPW-VWLOTQADSA-N 457.599 5.850 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1C 409004379 AVPRNGUEMIFFTE-CYBMUJFWSA-N 452.363 5.864 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409075450 VQVPGXZBUZGLQQ-WSDLNYQXSA-N 480.923 5.468 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccccc4C)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409080331 NCKTXPSHYJMISM-YQHHHJOQSA-N 477.560 5.436 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3/C(=O)N(C4CCCCC4)C(=S)N3C)cc2Cl)cc1 409084971 NNGXSSKRPQAJKI-HMAPJEAMSA-N 489.468 6.613 0 40 JKAB CCOC(=O)c1sc(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)Nc2ccc(C)c(C)c2)c1C 409115015 JNUOSGCGSDGLRH-UHFFFAOYSA-N 486.615 5.212 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1 409121810 WPKQXFKJEAQYRR-IWIPYMOSSA-N 476.414 6.880 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409125539 ATFDUQALIJRFHQ-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB O=C1S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 409127506 NENFXNKSBOXNAI-FMCGGJTJSA-N 497.378 7.376 0 40 JKAB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O 409133777 RTLGNURGWJKOPI-WOJGMQOQSA-N 482.783 5.364 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)c1 409171044 YWBBJIBHLWKLMX-HZHRSRAPSA-N 458.539 5.249 0 40 JKAB Fc1ccc(COc2c(Cl)cc(CNc3ccc(Br)cc3)cc2Cl)cc1 409197758 OEFYXJOHLQGZFO-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)N2 409336135 LUUZEROWWZRRER-WPFQWDPVSA-N 459.973 6.914 0 40 JKAB CC1=C(C(N)=O)[C@@H](c2cccc(Cl)c2Cl)N2C(c3ccc(-c4ccccc4)cc3)=CSC2=N1 409337398 TVOFYSFBSGCLDB-XMMPIXPASA-N 492.431 6.878 0 40 JKAB O=C(C1CCC1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1 643570381 CFSCYOFAGLKXNL-UHFFFAOYSA-N 478.652 5.842 0 40 JKAB COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)c(F)c1)CN2Cc1ccc(-c2ccccc2)cc1 1848354095 YZAPTFYUKSWZHF-INNMJMHTSA-N 476.567 5.095 0 40 JKAB CN([C@@H](c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)(C)C)[S@](=O)C(C)(C)C 1857795259 YSMXOXQPJSTCQV-XYFQYJLHSA-N 477.739 7.940 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(Cl)ccc2OC)sc(C(=O)Nc2ccccc2OC)c1C 668543 PVTATMHYQZCHGI-UHFFFAOYSA-N 488.949 5.018 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)Nc2cc(C)cc(C)c2)c1C 871550 MVUHDTSSCRMLHT-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccccc2OC)cc1 882789 DHLZZGVMIAKKOV-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 959943 PPPNGPXWHKFCOP-UHFFFAOYSA-N 499.876 5.389 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(COc3ccc(Cl)cc3)o2)c(C(=O)OCC)c1C 997746 VTWWNYWDBWJCHT-UHFFFAOYSA-N 491.949 5.488 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccc(C)cc1 1222351 HUGOATPQBSFSCP-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)Nc2ccc(C)cc2)cc1 1224657 WPYTVDKVKLFISW-UHFFFAOYSA-N 471.626 5.861 0 40 JKAB CCOc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@@H]2c2ccccc2F)cc1 1404934 CAIXLRXOUPEMTL-SANMLTNESA-N 475.951 5.312 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)c2)cc1Cl 1954143 YVIZXNGPHIYHJI-UHFFFAOYSA-N 472.372 5.465 0 40 JKAB Cc1c(CC(=O)N[C@@H](C(=O)O)c2ccccc2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 2100829 GYIFDGMOJPFJNQ-RUZDIDTESA-N 481.504 5.308 0 40 JKAB biogenic CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCC(=O)c1ccc(Cl)cc1 2107480 HUKNRCDFGCUSCE-UHFFFAOYSA-N 490.939 6.099 0 40 JKAB biogenic CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCc5ccc(F)cc5)nnc4c23)CO1 2210475 DKCLNVYPYYKARS-OAQYLSRUSA-N 460.625 5.734 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2sc3c(c2c1=O)CCCC3 2233621 UZLPFUSHVHFKHK-UHFFFAOYSA-N 487.956 5.277 0 40 JKAB CCCCCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12 2284966 FNXBZUADQJALHJ-UHFFFAOYSA-N 495.583 5.788 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccccc3)sc2c1 2354120 YXSBAHPOAPAZGY-QFIPXVFZSA-N 454.507 5.551 0 40 JKAB COc1ccc(OC)c([C@H](Nc2ccccc2)[P@](=O)(OC(C)C)c2ccc(N(C)C)cc2)c1 2373672 AMLIVZGNDRQPCJ-UTONBFNKSA-N 468.534 5.909 0 40 JKAB Cc1sc2nc(SCC(=O)c3ccccc3Br)n(Cc3ccco3)c(=O)c2c1C 2415331 UHCIOGSJXFYLON-UHFFFAOYSA-N 489.416 5.454 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2cc(C)ccc2C)cc1 2422351 QFEULLQCIMELAD-UHFFFAOYSA-N 456.586 6.328 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2ccc(C(C)(C)C)cc2)cc1 2428187 PBOIZWJDMSTWPT-UHFFFAOYSA-N 472.585 5.465 0 40 JKAB CCOc1ccc2nc(Cc3ccc(Cc4nc5ccc(OCC)cc5s4)s3)sc2c1 2666568 CQAALKURHBOSAJ-UHFFFAOYSA-N 466.653 6.947 0 40 JKAB CCOc1ccc(CCNc2nc3c(-c4cccc(F)c4)nnn3c3ccccc23)cc1OCC 2698915 BMZJROJQRHYCCX-UHFFFAOYSA-N 471.536 5.536 0 40 JKAB CC(C)Cn1c(S)nnc1-c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(C(C)C)cc1)N2 2790968 OJSAIMOKMCQFQP-SJLPKXTDSA-N 464.561 5.870 0 40 JKAB CCn1ncc([C@H](C)NC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)c1C 2794039 AAOZXABAZZOIEP-JTQLQIEISA-N 482.919 5.146 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[P@@](=O)(N1CCCCC1)/C(=C1\N(C)c3ccccc3C1(C)C)C=N2 3206747 VLBBUHQOYMGWMF-UXYPNSKUSA-N 485.572 5.925 0 40 JKAB Cc1cc(C)cc(-n2c(SCc3ccccc3)nnc2-c2ccc(Br)cc2)c1 3286996 BVMNOKFLLINQHI-UHFFFAOYSA-N 450.405 6.606 0 40 JKAB CCCCN(CC(=O)Nc1ccc2c(c1)c1ccccc1n2CC)S(=O)(=O)c1ccc(Cl)cc1 3303667 AKQUZPCFIXBVGI-UHFFFAOYSA-N 498.048 5.897 0 40 JKAB Cc1ccc(C(=O)[C@H](Sc2nnc(-c3ccco3)n2-c2ccccc2)c2ccc(C)cc2)cc1 3304414 JDEYNJBHELEXGL-AREMUKBSSA-N 465.578 6.860 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(OCc3c(C)noc3C)cc2)c2ccc(C)cc2)cc1 3355510 CUQLHZNMDMGRHU-MUUNZHRXSA-N 469.537 6.268 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCc1ccc(Br)cc1 3360446 OJRDJGPVMDLMLG-UHFFFAOYSA-N 478.431 6.631 0 40 JKAB O=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)Nc1cccnc1Cl 3385807 XRBLEHCIQGOSAT-UHFFFAOYSA-N 492.048 6.307 0 40 JKAB CCOc1ccc(-c2nc(COC(=O)c3ccc(-n4nc(C)cc4C)cc3)cs2)cc1OC 3433408 GBFRAVAQXZYIPW-UHFFFAOYSA-N 463.559 5.377 0 40 JKAB COc1ccccc1CN1C(=S)N[C@@H](c2ccccc2F)C(C(=O)Nc2ccccc2C)=C1C 3434217 VBHNQANHDZNZSK-VWLOTQADSA-N 475.589 5.487 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc4c(c3c2)CCCC4)c(C)c1 3635711 GMXYPKAAFMGUNH-UHFFFAOYSA-N 465.615 6.231 0 40 JKAB COc1ccc(Cl)cc1Nc1nc(Nc2cc(Cl)ccc2OC)nc(N2CCCCCC2)n1 3636359 YYQDGFMQULGFLN-UHFFFAOYSA-N 489.407 6.063 0 40 JKAB C[C@H](CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)Nc1ccccc1 5812258 YILFDYHDKCFLPX-RUZDIDTESA-N 465.593 7.413 0 40 JKAB Cc1ccc(-n2c(N)c(C(=O)NCCCc3ccccc3)c3nc4ccccc4nc32)cc1Cl 6150528 LBVXHNGHHLFOCK-UHFFFAOYSA-N 469.976 5.480 0 40 JKAB O=C(O)Cc1sc(Nc2ccc(Br)cc2)nc1-c1ccc(Oc2ccccc2)cc1 6473899 AGUAMNXUTBXIIL-UHFFFAOYSA-N 481.371 6.736 0 40 JKAB CCN(CC)CCOC(=O)c1ccc2nc(NC(=O)c3ccc(Cl)cc3Cl)sc2c1 6511893 YIUJTWWGGKZNSS-UHFFFAOYSA-N 466.390 5.354 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccncc1 8439173 XZOFTHKFWLZJEU-LPYMAVHISA-N 450.491 5.045 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@H]2C[C@H]2c2ccccc2)sc2c1CC[C@@H](c1ccccc1)C2 8454245 USNGRHCTNMXYBY-PUHATCMVSA-N 459.611 6.330 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2nc3sc4c(c3c(=O)n2C)CCCC4)cs1 8641937 DEKMZIVMDKUSOX-UHFFFAOYSA-N 496.683 5.112 0 40 JKAB O=C(c1ccccc1)[C@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@H]2c3ccccc3C=NN12 8665987 MDWKFJXQRZSVAR-NRMWJOOOSA-N 497.554 5.169 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 8755310 ONTCOIVUIUPGRJ-UHFFFAOYSA-N 486.874 5.575 0 40 JKAB CCc1ccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8756099 LVNQWDHBRJGXBT-JOCHJYFZSA-N 471.576 6.118 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8758983 QGJGBYMSVSWSGF-GOSISDBHSA-N 475.951 5.843 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cc(Cl)cc(Cl)c1 8759026 ACPCGKGAJIDQIU-UHFFFAOYSA-N 459.152 5.537 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1F)c1ccccc1Cl 8810391 XDWCVENLGYQZQI-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB COC(=O)c1sc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)nc1C 8833082 KGRHVGBSZSNAFV-VMPITWQZSA-N 496.397 5.331 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@H]2c2ccc(C(C)C)cc2)cc1 8845511 FYYBJWPMKRCTNL-GDLZYMKVSA-N 495.623 6.319 0 40 JKAB CC(C)C1CCC(C(=O)N[C@H](C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)C(C)C)CC1 9195306 KEVANLSHSGZVHV-FGJIOPLASA-N 471.041 6.674 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Sc4ccccc4)o3)C2=O)cc1C 9234183 QQTMTGQJLBVUAY-DEDYPNTBSA-N 464.568 5.723 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cc(C)ccc2C)cc1 9238177 GSROJXDNBSOYAM-DHIUTWEWSA-N 455.587 5.268 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1C 9364868 VDODLWIESRUWAW-UHFFFAOYSA-N 467.403 5.445 0 40 JKAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)C1(c2ccc(Cl)cc2)CCCC1 9391598 UJIVORVJGMSXTF-UHFFFAOYSA-N 458.414 6.376 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 9410357 QWYXBBHNWWJDRA-FGZHOGPDSA-N 494.521 5.657 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)n2)c1 9548824 JOSSHCOBHSVSMA-UHFFFAOYSA-N 474.563 5.056 0 40 JKAB O=S(=O)(c1cccc(-c2[nH]nc(-c3ccccc3)c2-c2nc3ccccc3[nH]2)c1)N1CCCC1 9597210 MJAWFBHKWHODIW-UHFFFAOYSA-N 469.570 5.072 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21 9614505 AGHDMPZPLVQWPI-WJOKGBTCSA-N 467.609 6.005 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2C2CCCCC2)no1 9631871 WIWPWMGBXBCLKR-UHFFFAOYSA-N 466.394 5.784 0 40 JKAB COc1cccc(-c2c([C@@H]3c4ccccc4C(=O)N3Cc3ccc(C)o3)c3ccccc3n2C)c1 9667354 FYNDBUUZUWCLED-LJAQVGFWSA-N 462.549 6.501 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)COc1cccc(C)c1C 9668122 MIIXKYHORGZVEZ-UHFFFAOYSA-N 461.612 5.781 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@H]1c1ccc(F)cc1 9731897 GJUUWMBYHWXIHH-NRFANRHFSA-N 461.522 5.082 0 40 JKAB COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2COc2ccc(C(C)C)cc2)cc1 11882593 VLAJSJCVXISTEC-HHHXNRCGSA-N 489.612 5.583 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCC(C)C)cc2)cc1 12137862 ZQCGGMBYFOYQBN-UHFFFAOYSA-N 452.576 5.189 0 40 JKAB Cc1ccccc1NC(=O)c1sc2nc(-c3ccc(Cl)cc3)cc(-c3ccco3)c2c1N 12250433 KTYALUHUTAEKDM-UHFFFAOYSA-N 459.958 7.020 0 40 JKAB CCOP(=O)(OCC)[C@@](NC(=O)OCc1ccccc1)(c1c[nH]c2ccccc12)C(F)(F)F 12411248 WZHQBWMTTMYJPV-NRFANRHFSA-N 484.411 6.076 0 40 JKAB CCc1ccccc1NC(=O)c1cccc(-n2cnc3c(sc4nc(C)cc(C)c43)c2=O)c1 12415064 BCRYINGBKNNOOW-UHFFFAOYSA-N 454.555 5.427 0 40 JKAB COc1ccc([C@@H](NC(=O)COc2ccc(-c3ccccc3)cc2Cl)c2nccn2C)cc1 12550727 QFQCSCYIWQHEIH-RUZDIDTESA-N 461.949 5.034 0 40 JKAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1C 12569420 AFFJQTWRORSDMH-UHFFFAOYSA-N 451.737 5.861 0 40 JKAB O=C(Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)NC2CCCCC2)c1)NC1CCCCC1 12573068 KCAFAWCBJHANLS-UHFFFAOYSA-N 474.499 5.832 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)c3ccccc3SCc3noc(C)n3)cc2)cc1 12745444 QZSMNWNIQZDRHH-UHFFFAOYSA-N 461.543 6.114 0 40 JKAB CC(=O)c1sc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1-c1ccccc1 12812795 DOHGBDXEBHFHJW-UHFFFAOYSA-N 474.508 5.282 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)CN(CCc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12879297 MSIQJWXLCNEFNB-NJHZRGNWSA-N 477.608 5.005 0 40 JKAB biogenic O=C(Nc1cc(Cl)cc(Cl)c1)[C@H](Sc1nnc(Cc2ccccc2)o1)c1ccccc1 12996652 WAGIYCDJSBRYKL-OAQYLSRUSA-N 470.381 6.439 0 40 JKAB CCOc1ccc(-c2nc(CSCC(=O)N3c4ccccc4NC(=O)C3(C)C)cs2)cc1 13015246 QXJVPEQODJEULF-UHFFFAOYSA-N 467.616 5.206 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13064646 FOJSPEQPQMDTHB-HHHXNRCGSA-N 484.648 5.466 0 40 JKAB S=c1n(CN2CCC[C@H]3CCCC[C@@H]32)nc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 13071826 SZCSMJCCQBHWHP-IRLDBZIGSA-N 462.619 5.470 0 40 JKAB CC(C)NS(=O)(=O)c1ccc(-c2ccc([C@@H]3Nc4ccccc4-c4nc5ccccc5n43)o2)cc1 13115619 JRTQWQQQEAQZCE-HHHXNRCGSA-N 484.581 5.622 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1 13117862 CZUFQWWMXJGMJX-XMMPIXPASA-N 486.399 5.561 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494749 MJXPALPUGXASAU-DEOSSOPVSA-N 472.637 5.430 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494822 OKZHVIUPUMBWGN-MHZLTWQESA-N 498.675 6.099 0 40 JKAB COc1cc(OC)cc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 13497677 SWMSMWOILIVIEA-XMMPIXPASA-N 484.643 5.203 0 40 JKAB Cc1nc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@H](C)CC5)sc1C 13502590 XDNMMMCIVRCKSR-SNVBAGLBSA-N 484.676 5.145 0 40 JKAB Cc1ccc(COc2cccc(C(=S)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2)cc1 13547804 GOCKLZKXJMTAOY-UHFFFAOYSA-N 492.688 6.657 0 40 JKAB CCC[C@H](C)NC(=O)COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 13585553 HAPFSOLYGRUZFT-QFIPXVFZSA-N 480.630 5.074 0 40 JKAB O=c1c(Oc2ccccc2Br)coc2c3c(ccc12)OCN(Cc1ccco1)C3 13691805 GUOIRUZOVPBZPH-UHFFFAOYSA-N 454.276 5.293 0 40 JKAB biogenic COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2cc(Cl)ccc2Cl)cc1 13758655 GVFGHBVDLZMBRE-UHFFFAOYSA-N 483.395 6.628 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@@H]3c2ccc(F)cc2)cc1 13811127 GNAKXBTVWURKSS-JWQCQUIFSA-N 486.572 6.016 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c1 14153952 MNMMWMQAPZHUPA-UHFFFAOYSA-N 493.368 5.142 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccc(OCc2ccccc2)cc1 14274172 NFZSFEDUQYRPNT-UHFFFAOYSA-N 495.560 5.906 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2Cl)CC1 14279290 NHAZMXLLSGEYAO-UHFFFAOYSA-N 492.019 5.620 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1 15042017 UGHGSEXEUFCVDZ-UHFFFAOYSA-N 470.381 5.482 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(I)cc1Cl 16194554 ZXBWEOIUPNTXFL-GORDUTHDSA-N 482.532 5.912 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)c3)nc2c1 16611080 GRKBKCNKYWJIIT-OAHLLOKOSA-N 478.017 7.097 0 40 JKAB CCCC[C@@](CC)(CCCNC(=O)Nc1cccc(Cl)c1)CNC(=O)Nc1cccc(Cl)c1 16637598 PWLIBILEVGDZSV-VWLOTQADSA-N 493.479 7.303 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(-c4ccccc4)cc3)nnc2-c2ccccc2Cl)cc1 16789154 DBAREUXMOANBKX-UHFFFAOYSA-N 496.035 7.538 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)c1ccccc1Br 16789207 GIMFOUIAPXHVIE-UHFFFAOYSA-N 488.794 5.977 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccc2ccccc2c1 19825486 UXLUDPRTUUXQLX-UHFFFAOYSA-N 451.555 5.272 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2C)c1 20111115 YINYXEZUKBBXTK-NDEPHWFRSA-N 484.621 5.932 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cccc(-c2ccc(CO)o2)c1 20151121 NSXMWEFGESJDSA-RMKNXTFCSA-N 454.309 6.658 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3cc(-c4ccncc4)nc4c(C)cc(C)cc34)n2)c1 20344947 LDSXLBAXYANGMJ-UHFFFAOYSA-N 496.592 6.307 0 40 JKAB CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccccc4Cl)n32)C1 20392695 NLXKKSOHOKLBSR-UHFFFAOYSA-N 494.045 5.029 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCCCCC4)cc3c2)cc1C 20448059 PZHHRBAOQOYKKI-UHFFFAOYSA-N 472.632 5.060 0 40 JKAB CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OCCC(C)C)c(OCC)c1 20633507 CFWATBRLNWKIRE-VWLOTQADSA-N 463.578 5.712 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)cc1C 20767138 JOJZSLXUMACGGX-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(CC)cccc2CC)cc1C 22268639 TVIVZFAZBRMWGJ-VWLOTQADSA-N 494.657 5.047 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1 22310272 OSKYOAUPVARPKS-HSZRJFAPSA-N 469.006 5.038 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1 22430547 DJKWEJXRYFJYNR-UHFFFAOYSA-N 468.644 5.558 0 40 JKAB CCc1c(-c2ccc(OC)cc2)nn(Cc2cccc(C(=O)OC)c2)c1-c1ccc(OC)cc1 22562826 MGYFZLGYRZUORY-UHFFFAOYSA-N 456.542 5.632 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccc(OC)cc4)cc3-c3ccc(OC)cc3)n2)cc1 22705623 ADRVXLVLMXITGH-UHFFFAOYSA-N 469.566 6.356 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 22707422 NADULPHVNVLLSU-INIZCTEOSA-N 471.384 6.777 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(C)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nc2c1 22710212 QDLYFBKQXJPABB-LLVKDONJSA-N 474.429 7.265 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2s1 22740760 PAHKRUARISHUFU-UHFFFAOYSA-N 483.549 6.061 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@@H]1CCCO1)c1nc2c(F)cccc2s1 22889736 FDMGDKNBWGVPSO-AWEZNQCLSA-N 471.941 5.878 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc3ccccc3c2)sc2c1CCN(Cc1ccccc1)C2 23153736 FOWVEHQQEKRPOA-UHFFFAOYSA-N 456.567 5.499 0 40 JKAB Cc1ccc(C)c(NC(=S)N[C@@H](C)[C@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)c1 23182500 JDSSXESZIAALLY-NBGIEHNGSA-N 482.694 5.742 0 40 JKAB Clc1ccc(OCc2nnc(SCc3csc(-c4ccccc4)n3)n2Cc2ccco2)cc1 23994943 ODGVGSSHDKVDDU-UHFFFAOYSA-N 495.029 6.568 0 40 JKAB CC(=O)O[C@H]1C=C2C(=CC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)[C@]2(C)CCC(=O)C[C@@H]12 25548637 YLJSYWPEEOESBD-OGIAVUFRSA-N 452.679 7.081 0 40 JKAB Cc1ccccc1CSc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 27795231 RGRSTJBSDYRSDW-UHFFFAOYSA-N 468.607 6.606 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccncc2)c1 28047383 VSMBLYLOAMCYDC-UHFFFAOYSA-N 485.491 5.088 0 40 JKAB C[C@@H]1Cc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2N1C(=O)c1ccccc1 28206966 NDXITPKMBPMQAB-OAHLLOKOSA-N 460.477 5.098 0 40 JKAB Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)Cc1ccc(Br)cc1 28224942 JYWWGXPJWKAFOP-UHFFFAOYSA-N 477.200 5.254 0 40 JKAB COc1ccc(NC(=O)c2nc(SCc3ccccc3Cl)ncc2Br)cc1 28402951 JUXOBNSWPSCZTF-UHFFFAOYSA-N 464.772 5.446 0 40 JKAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Sc2ccccc2)cc1 32125251 WWXNBYFGIULFIB-UHFFFAOYSA-N 454.617 5.096 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1ccc(Cl)c(Cl)c1 32127517 CYJYKORVYOVJPK-UHFFFAOYSA-N 492.387 7.082 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c(C)c1 33499694 AFWBRYYUSWIEIR-UHFFFAOYSA-N 452.576 5.047 0 40 JKAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1 33655406 BPNLJZQGDYCUED-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB COc1cccc(/C=N/c2ccc3nc(-c4cccc(I)c4)oc3c2)c1O 34132436 IXNPYZSMFMORRX-FSJBWODESA-N 470.266 5.564 0 40 JKAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S 35040059 PDFVMWZZBHVPCN-JQFNYASXSA-N 460.533 5.008 0 40 JKAB FC(F)Oc1ccc(/C=C2/CCC[C@H]3C2=NN(c2ccccc2)[C@H]3c2ccc(OC(F)F)cc2)cc1 51330383 FIWOXFYZQXGXPG-PDJLYPKISA-N 496.504 7.690 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(OC)cc2)cc1 67689877 QWKRFJQAOMTYRP-UHFFFAOYSA-N 493.654 5.588 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N[C@H](c4cccc(Cl)c4)C3=C(O)C2)cc1OC 100426528 SGSYMFQWQRFZCT-XRHLQHRESA-N 460.961 6.986 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@H]3C2=O)c(C)c1 101101393 HBQJJBSTVTVRNC-VJBWXMMDSA-N 477.358 5.117 0 40 JKAB Cc1cccc(N[P@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3)N2C)c1C 102140927 XGQNESDEXMHCKR-MGBGTMOVSA-N 455.502 5.752 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cc(OC)ccc1OC 102509821 KTKZBYSFGZYERD-NDEPHWFRSA-N 476.617 7.077 0 40 JKAB CC(C)CCn1c(SCC(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(Cl)ccc2c1=O 103063360 KXUGVRWDUMTELB-VIPLHTEESA-N 462.059 5.129 0 40 JKAB Cc1ccccc1CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)[C@H](C(=O)Nc1ccccc1)[C@@H](C)N2 107173572 OEDTVTZDFYOPNC-QFWMQHCXSA-N 487.604 5.676 0 40 JKAB CCOc1cc(C(=S)N2CCCCC2)cc(Br)c1OCc1ccccc1Cl 107617183 PVWNHBVMXHDPIR-UHFFFAOYSA-N 468.844 6.242 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2cccc(Cl)c2C)cc1 108920155 AGENGKOQNTURML-HSZRJFAPSA-N 498.004 5.434 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](c5ccnn5-c5ccccc5)[C@@]4(C)CC[C@@H]32)C1 118925829 JDTBPYJXTXCPSS-YYLRFZLMSA-N 458.646 6.850 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2c(C)cccc2C)cc1 139126327 KODDXINEBZNKSQ-UHFFFAOYSA-N 460.530 5.305 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223139909 DIURZEGUIXEDJS-SFHVURJKSA-N 481.489 5.869 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)COc2ccc(C(C)C)cc2Br)cc1C(C)C 223328409 OTRGZLNRTULDAI-KRWDZBQOSA-N 462.428 6.269 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 223426889 BSCFCMKOWYKDDK-UFHPHHKVSA-N 456.630 5.401 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)s2)cc1 223525047 VXGJJNQWVJMSDT-UHFFFAOYSA-N 456.571 5.024 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 223569943 YARHKQGJOKSYBC-LJQANCHMSA-N 495.483 5.285 0 40 JKAB O=C(NCCOc1ccc2ccccc2c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 223620991 NNWRBFOFDHNPIV-UHFFFAOYSA-N 480.973 5.103 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 223755236 ZULSXCCVPGFOGC-DQEYMECFSA-N 473.623 6.320 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC1CCCC1 223757026 QPBUVAKFQGPGOS-KRWDZBQOSA-N 463.405 5.157 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1 223835610 FHJXHCJIJSGMST-CQSZACIVSA-N 473.853 5.433 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223965596 QCIZHLIDAMOXTF-SFHVURJKSA-N 489.454 5.069 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCC3)c2C)cc1 223970831 PLJIEZQHPIJFAG-CLJLJLNGSA-N 473.646 5.751 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3)o2)N1c1ccc2c(c1)OCO2 224028750 AFTLRLWQHVFTGV-RPWUZVMVSA-N 475.957 5.901 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(SC)c(NC(=O)C(C)C)c3)ccc21 224105392 VIVQTDWNFAAMLS-UHFFFAOYSA-N 481.643 5.932 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccccc1Cl 224140472 FBMFLGQFXAOYCB-UHFFFAOYSA-N 457.957 6.447 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224216896 TXTNXKSEDSBOOW-HHHXNRCGSA-N 486.656 5.545 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 224271155 QWUBQLGXQILRQS-RUZDIDTESA-N 483.439 5.702 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224300885 YEURMVAKAGBPOG-SANMLTNESA-N 463.021 5.806 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 224386232 KORFHQOYMXQGFP-CQSZACIVSA-N 490.258 6.032 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224551057 VZEBVMRLKYGJEB-RRPNLBNLSA-N 468.626 5.983 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1 224599057 QTVKZSFACSECJD-DNQXCXABSA-N 459.596 6.017 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)c1ccc(Oc2ccccc2)cc1 224707871 DFAHZLYQMIGAAL-UHFFFAOYSA-N 490.625 5.675 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224839221 FESDJEFOWPGTGJ-NRFANRHFSA-N 463.021 5.806 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224844026 MGBTXBGJLYPYLL-NDEPHWFRSA-N 486.681 5.786 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(N2CCCC2)cc1)S(=O)(=O)c1ccccc1 224900808 RAJFDWXTHITOBV-UHFFFAOYSA-N 484.021 5.083 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1F 224911476 LNLBNXURMTZBLO-BJKOFHAPSA-N 498.410 7.273 0 40 JKAB O=C(Nc1ccccc1Br)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224941994 KHCRLWUYJYITOH-UHFFFAOYSA-N 498.174 6.786 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1Cl 224965778 AQUHGASXKUDOFF-BJKOFHAPSA-N 478.980 5.851 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225088944 PMUPPSZEQWANKJ-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1 225549283 FHOSOCYGMXCTIB-AREMUKBSSA-N 460.643 5.172 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C2CCCC2)c1 225560838 BRCNHGJZMPPITB-KAYWLYCHSA-N 487.673 5.562 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 225583910 NBMQJYFIXMNMFW-QFIPXVFZSA-N 464.631 5.247 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 225684160 YAFXUSVIGUBRFE-FDDCHVKYSA-N 463.449 5.957 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 225844761 UIXJNWAMWSGKAH-UHFFFAOYSA-N 491.794 5.106 0 40 JKAB CC1CCN(c2cc(N3CCCCCC3)nc(NC(=S)NCCCc3ccccc3)n2)CC1 225965364 OZHWESFPDAIBKI-UHFFFAOYSA-N 466.699 5.013 0 40 JKAB C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)/C(=C\c3ccc(Br)cc3)C[C@H]12 253499704 SQSATFFWMCAYDW-COLHWLQKSA-N 457.452 6.127 0 40 JKAB C[C@@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccc(Cl)cc3)ccc2O1 257209417 BQHKPZVZHPGYHC-HHHXNRCGSA-N 481.951 5.533 0 40 JKAB Cc1nc(-c2ccccn2)sc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C)[C@@H]2Cc1ccccc1 257216741 CVWLGIOVEGUZHH-FJYFZNAYSA-N 472.658 5.212 0 40 JKAB CCCOc1ccc(CC(=O)O)cc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2ccc(Cl)cc2)O1 257247500 IZHDFMNKZNHKCH-ARNLJNQMSA-N 459.970 5.244 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408559103 XMNQYIJZPVLPSA-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1C(C)C 408594649 JDQPDTAVARXRLV-UHFFFAOYSA-N 460.603 5.884 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccccc1C(=O)c1ccccc1 408599747 KAENNDZMXTUUIM-UHFFFAOYSA-N 491.572 5.348 0 40 JKAB O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408614820 IKVJMAGJKRTVPZ-OAHLLOKOSA-N 474.388 5.048 0 40 JKAB COc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)cc1Br 408632423 ISZJTOIWFATBKJ-PXNMLYILSA-N 497.754 5.388 0 40 JKAB CCOc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc(Br)c1OC 408633832 MHOWCQOSRYDVGA-YBEGLDIGSA-N 450.310 5.215 0 40 JKAB O=C(O)/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 408634808 UZCFXJKKRISTSE-BOPFTXTBSA-N 496.957 6.228 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)cc2)c1C 408666780 PNFKGEKFXYHGFA-UHFFFAOYSA-N 481.774 5.010 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 408667323 QDZSAWIVSVVZBS-WSUBETFTSA-N 479.573 5.302 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 408675824 KXFBLBBDUQLAAF-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cc(Cl)ccc3C)n2)cc1C 408694305 IQPFIIFWIRTRSW-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(Nc1ccc(F)cc1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1 408696255 YSKWGHYDLIAOEZ-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2cccc(C)c2)cc1 408698737 SAGRQQLNVJZIAT-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2cccc(Cl)c2)nc1-c1cccc(Cl)c1 408699205 SFMRUKXSCSJOFF-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2cccc(C)c2)cc1 408699954 XRLJYNNAEXZCPW-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccccc3OCc3ccc(Cl)cc3)S2)cc1 408776083 LPUIRGRITLDQFP-LWUPDDLQSA-N 450.991 6.081 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1 408818173 PDICUJYITWMRCZ-SXGWCWSVSA-N 468.756 5.356 0 40 JKAB Cc1ccc(COc2ccccc2/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 408867131 IXCWFCKIRNDEPE-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB CCOc1ccc(C2=N/C(=C/c3ccc(OCc4c(Cl)cccc4Cl)cc3)C(=O)O2)cc1 409009019 QRDCQPJNLMZSCL-OEAKJJBVSA-N 468.336 6.316 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)Cc2ccccc2Cl)cc1 409066446 VOSBIXMJSHEKEB-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1C 409107125 VEVPXSZTJXJJTO-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CCCc1sc2nc(SCc3ccc(C)cc3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409110532 DPMZWAQMUCAANU-UHFFFAOYSA-N 450.629 6.317 0 40 JKAB Cc1ccc(Cl)cc1NCc1cc(Cl)cc(Cl)c1OCc1cccc2ccccc12 409111517 JEMCGUDDHIYEEW-UHFFFAOYSA-N 456.800 8.300 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)ccc1OCc1ccc(Cl)cc1Cl 409113852 GAVBGGJZMWHIFF-BKUYFWCQSA-N 468.380 6.878 0 40 JKAB COc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1 409114323 JCCHRPDOCRRCBF-UHFFFAOYSA-N 477.196 6.411 0 40 JKAB Cc1ccc(C)c(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)c1 409117479 OTHFRUCWTNEMAF-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(C)cc1 409118724 UDURIQNDHJHXQX-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2cc(Cl)ccc2C)cc1 409128274 DZKQRMLMRDTKPW-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(F)cc3)C2=O)cc1 409160229 PYXBIDJQPBIKAI-UCQKPKSFSA-N 492.528 5.088 0 40 JKAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)C(C)C)cc1 409161990 YDMQVLMXHOEHJR-XMMPIXPASA-N 487.629 5.135 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Br)cc1 409179217 PXUVIYBVPSBICP-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB COc1ccc(C(=O)[C@H](OC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2)cc1 409181600 DDHOECVAHHIUOH-MUUNZHRXSA-N 479.557 6.753 0 40 JKAB Cn1c(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)s/c1=N\C(=O)c1ccccc1Cl 409192783 BBUFPNOMXGBOJJ-YCNYHXFESA-N 481.020 7.482 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O 409230987 HLXYVNMVNOUAKD-KGENOOAVSA-N 465.347 5.484 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3c(C)cccc3C(C)C)cc2)S(C)(=O)=O)cc1C 409263366 KMVKJYHEFJMUHE-UHFFFAOYSA-N 464.631 5.954 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1Br 409343622 FEPSMIWCIFQTKC-WQRHYEAKSA-N 489.391 5.140 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)c1 409369865 GQLDJISATVLUOB-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB CCc1cc(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)sc1-c1ccccc1 585152268 IEAFZDLYMCYQFV-NRFANRHFSA-N 474.047 5.460 0 40 JKAB CC(C)c1nccn1CCOc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1 585280506 OSLJPNHKXRHGAX-NDEPHWFRSA-N 481.612 5.021 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2noc3c2CCCCC3)Cc2ccccc21 643553300 KGCPAMJAQLMZMD-UHFFFAOYSA-N 465.638 5.929 0 40 JKAB COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)C(C)C)CC3)C2)cc1 643570624 LESNEEJSGFQVFT-UHFFFAOYSA-N 478.677 5.567 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccc(C)cc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582649 DGVBCDHXBZTGIE-SANMLTNESA-N 478.677 5.896 0 40 JKAB CC1=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2 1569989233 AEFFENQISAXIKE-UHFFFAOYSA-N 488.586 6.287 0 40 JKAB in-vitro Cc1cccc(-c2cccc([C@@H]3CCCN(C(=O)C4(c5ccccc5F)CCOCC4)C3)n2)c1 2037845497 GNPSMHQERVOPFK-HSZRJFAPSA-N 458.577 5.651 0 40 JKAB COCC(=O)N1CCCCCCCCN(S(=O)(=O)Cc2cccc(Cl)c2)Cc2ccccc21 2037885080 WSYPGEULTBHLJV-UHFFFAOYSA-N 493.069 5.006 0 40 JKAB CC(C)(C)CCN1CCCCCCCN(C(=O)c2ccncc2)c2ccc(C(=O)O)cc2C1 2037949728 WCWMGFZOBAFNEY-UHFFFAOYSA-N 451.611 5.629 0 40 JKAB CC(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccccc2)cc1 921793 CRNMXRVWUUOJEK-SANMLTNESA-N 456.590 5.437 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)[C@H]1COc2ccccc2O1)c1ccc(F)cc1 930990 WJFDJMATZGIKIN-ILBGXUMGSA-N 494.588 5.250 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)ccc2OC)cc1 976898 GUIGRCJUUVLNAC-UHFFFAOYSA-N 495.004 5.260 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 1331731 HZTRHEOQNSGWED-HHHXNRCGSA-N 490.575 5.655 0 40 JKAB CC(=O)N1CCc2cc(-c3nc(NC(=O)c4ccccc4-c4ccccc4)sc3C)ccc21 1365673 LYFKZYZEDHDIFV-UHFFFAOYSA-N 453.567 5.947 0 40 JKAB O=C(Nc1ccccc1)Nc1cnn(-c2c(Cl)cc(Cl)cc2Cl)c1-c1ccccc1 1394787 HDXOPSUNBMTXMB-UHFFFAOYSA-N 457.748 7.144 0 40 JKAB Cc1cccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)oc3c2)c1 1807467 ITCBYMABKCHLMM-UHFFFAOYSA-N 496.481 7.429 0 40 JKAB O=C(Cc1ccccc1)NC(NNc1ccc(Cl)c(Cl)c1)(C(F)(F)F)C(F)(F)F 2050389 FRJRGGLCOBMUCZ-UHFFFAOYSA-N 460.205 5.090 0 40 JKAB CCCc1ccc(-c2cc(C(=O)Nc3sc(C)cc3C(=O)OCC)c3ccccc3n2)cc1 2105840 LKXJKUGHGGZLRE-UHFFFAOYSA-N 458.583 6.653 0 40 JKAB COc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(=O)c4ccc(-c5ccccc5)cc4)ccc32)cc1 2157550 UHAGROHNODQFNS-UHFFFAOYSA-N 475.544 7.036 0 40 JKAB biogenic COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Br)cc2)N2N=CNC2=N3)cc1 2251320 VCRJCXJBDADUEL-BJKOFHAPSA-N 487.357 5.262 0 40 JKAB CCCc1nc2sc3c(c2c(=O)n1NC(=O)CC(c1ccccc1)c1ccccc1)C[C@@H](C)CC3 2274125 ZJAVTPLZHJXQCV-IBGZPJMESA-N 485.653 5.828 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1ccc(F)cc1Cl 2635468 UKPXCMBSEICLRA-UHFFFAOYSA-N 467.927 5.241 0 40 JKAB CCOc1ccc2nc(SCC(=O)c3cc(C)n(C[C@H]4COc5ccccc5O4)c3C)sc2c1 2635948 PZOAPNLDFRLPSI-IBGZPJMESA-N 494.638 5.928 0 40 JKAB COc1ccc(CC(=O)N(c2ccc(Oc3ccccc3)cc2)c2nc3ccccc3s2)cc1 2651559 GVRUTPXDGFXVSG-UHFFFAOYSA-N 466.562 7.005 0 40 JKAB CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)[C@@H](C)CCc4ccco4)cc3n2)cc1 2730097 IFZJBRKEJSRBCS-KRWDZBQOSA-N 484.522 6.225 0 40 JKAB O=C(Nc1ccccc1Br)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2747377 VAYRKECBBCZSDE-UHFFFAOYSA-N 472.169 7.223 0 40 JKAB CCOc1ccc(C2=C[C@H](c3ccccc3OC(F)F)n3c(nc4ccccc43)N2)cc1Cl 2918476 VVGARHLJMDBHGQ-OAQYLSRUSA-N 467.903 6.746 0 40 JKAB O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1Sc1nc2ccccc2o1)c1ccccc1 3227068 VPHNYYAPVFHOHH-ZEQRLZLVSA-N 458.564 5.848 0 40 JKAB CCCN(CC1CC1)C(=O)CSc1nnc(-c2ccccc2Cl)n1-c1cc(C)ccc1C 3252996 TXCHVAFUUAARDT-UHFFFAOYSA-N 469.054 5.945 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1-c1ccncc1 3270087 HEQZSDDFVLHKAL-UHFFFAOYSA-N 478.021 5.825 0 40 JKAB O=C(Nc1ccc(F)cc1Cl)c1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cc1 3271285 HPYYGKOCNQVVEX-UHFFFAOYSA-N 486.924 5.847 0 40 JKAB COc1cccc(/C=C(/C(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)c2ccccc2)c1 3295928 WTTCXGJFZGQXTN-WPWMEQJKSA-N 469.537 5.722 0 40 JKAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n3c(SCC(=O)c4ccc(Cl)cc4)nnc23)c1 3304346 JULDYGYHPOJWQS-UHFFFAOYSA-N 474.973 5.279 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F)c1ccccc1CCc1ccccc1 3340542 PGZRCQBVLHLKLF-UHFFFAOYSA-N 467.409 6.684 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)Nc1ccc(Br)cc1 3411786 FQDFGSJLJAPLTJ-UHFFFAOYSA-N 461.385 5.537 0 40 JKAB COc1ccc(-c2c/c(=N\c3nc(-c4ccc(OC)cc4)c(C)s3)c3ccccc3o2)cc1 3647533 PLSWQAQXSKKJML-WEMUOSSPSA-N 454.551 6.781 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)cc1 6089581 GQTVXGCVVIKNTO-UHFFFAOYSA-N 493.588 6.642 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)N[C@H](C)c2ccccc2)cc1 6283226 PJWZNJCKSVMZCK-LJQANCHMSA-N 487.625 5.183 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 6300423 VFXZAFPDXHGHSB-FQEVSTJZSA-N 473.617 5.922 0 40 JKAB O=C(COC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccc(Cl)c(Cl)c1 8384174 WKLKUOQVJUSZJH-UHFFFAOYSA-N 453.281 5.750 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=Nc3ccccc3S2)cc1OC 8398763 ONNJNIOVTJVRHY-QHCPKHFHSA-N 454.389 6.824 0 40 JKAB Cc1ccc(S[C@@H](c2ccccc2)[C@@H](Cn2cncn2)C(=O)c2ccc(Br)cc2)cc1 8439728 FRYQDDYCEDXJMK-ZCYQVOJMSA-N 492.442 6.382 0 40 JKAB COc1cc2c(cc1NC(=S)NC(=O)C1c3ccccc3Oc3ccccc31)oc1ccccc12 8744346 KATZFEVBLOYQGE-UHFFFAOYSA-N 480.545 6.345 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(Cl)cc3)CC2=O)cc1 8752287 YSICBICQGGCHHE-FQEVSTJZSA-N 459.977 5.988 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)cc1 8752493 IHLODKQNQDUQFD-JOCHJYFZSA-N 466.585 5.307 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)N(c4ccc(F)cc4F)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789072 PUUINUFWVDMAPL-MMTVBGGISA-N 471.507 5.838 0 40 JKAB biogenic O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1c1nccs1 8827458 IYVUIVGLWROXNQ-MRXNPFEDSA-N 463.729 5.960 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)c3)oc2c1 8831049 JTYPIKNTNJVTCT-UHFFFAOYSA-N 473.598 6.273 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)COc1ccc(C(C)(C)C)cc1 8832186 VWKUNKWZFSWQFZ-UHFFFAOYSA-N 456.590 6.167 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)ccc3Cl)oc2c1 8893309 MLMGXVRSYXXTMV-NTUHNPAUSA-N 490.028 7.106 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)c1 8901046 CHFDGBJEBHTSHH-UHFFFAOYSA-N 478.203 6.673 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(C)c(Cl)c4)o2)N3)C1 8919622 JKWRIUCCBSMEEU-WAIKUNEKSA-N 469.050 7.940 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1 9041279 JKISJEOGLJEIQT-GRKNLSHJSA-N 492.575 6.525 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1 9101246 DCUFILPCSADBHB-UHFFFAOYSA-N 455.411 5.319 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)n1 9209896 SSIDJGSCDMDBJY-FQEVSTJZSA-N 481.733 5.662 0 40 JKAB S=C1N[C@@H](c2ccc(Cl)c(Cl)c2)N2C(=S)N[C@@H](c3ccc(Cl)c(Cl)c3)N12 9236516 FDAXIIYQUQQIAI-ZIAGYGMSSA-N 464.230 5.293 0 40 JKAB CC(C)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9293691 RBFYMBCXCUSEOI-DQEYMECFSA-N 455.949 5.663 0 40 JKAB Clc1ccc(Cl)c(Nc2nc(Nc3cc(Cl)ccc3Cl)nc(N3CCOCC3)n2)c1 9317153 VAGFVSAIUHSOBV-UHFFFAOYSA-N 486.190 5.809 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 9345708 JYAROVVCNYINGP-CLJLJLNGSA-N 498.677 6.899 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)s2)cc1 9365425 PMUHSXSKWUTHTL-UHFFFAOYSA-N 470.620 5.317 0 40 JKAB CCCCC1CCC(C(=O)Nc2nnc(SCc3cccc(C(F)(F)F)c3)s2)CC1 9366740 PAKFPSRCWFHFOT-UHFFFAOYSA-N 457.587 6.784 0 40 JKAB COc1ccc2c(C)c(CCC(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c(=O)oc2c1 9367324 PTGNQEMZPRWFMX-UHFFFAOYSA-N 453.498 5.225 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](Sc1ccc(Cl)nn1)c1ccccc1 9387827 YEVWKYAMOFJSNB-KRWDZBQOSA-N 458.292 6.274 0 40 JKAB COc1cccc(-n2c(=O)c3ccccc3n3c(S[C@H](C)C(=O)c4ccc(C)c(C)c4)nnc23)c1 9495245 SARCMUNODVHSBE-GOSISDBHSA-N 484.581 5.022 0 40 JKAB Cc1cccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@H]4c2ccccc2)c1 9583769 MRMSSBLDADBEII-XMMPIXPASA-N 470.536 5.880 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(c3c(C)[nH]c4ccccc34)c3cc(Br)ccc32)c(C)c1 9614479 UZZODFNJBVEHOA-AREMUKBSSA-N 475.386 5.638 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccc1-c1cc2ccccc2oc1=O 9730656 HLLHQVLXDOCUNO-UHFFFAOYSA-N 455.897 6.934 0 40 JKAB CC1CCN(c2ccc(NC(=O)CSc3nnc(-c4cccnc4)n3Cc3ccccc3)cc2)CC1 9847665 OXKKLEPDAFPQMJ-UHFFFAOYSA-N 498.656 5.356 0 40 JKAB CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1cccc(C)c1 9934389 ZMPHZBWOFBFCTE-HHHXNRCGSA-N 495.583 5.492 0 40 JKAB Cc1cccc(Cn2c(=O)n(-c3ccc(F)c(Cl)c3)c(=O)c3sc4ccccc4c32)c1 9959732 HPMVVWHQCYUHSP-UHFFFAOYSA-N 450.922 5.516 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3C)nc(N[C@@H](C)C(=O)NCc3ccccc3)n2)c(C)c1 10059975 SXXKNRAYKOBKAU-QFIPXVFZSA-N 495.631 5.709 0 40 JKAB O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 10120113 HAHZZKPJQOPYNI-UHFFFAOYSA-N 463.320 7.238 0 40 JKAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(Br)cc2C)cc1 11116715 HNJLLJYHJQTTCE-NHCUHLMSSA-N 472.408 5.274 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(N4CCCCC4)n3C3CC3)cs2)cc1OC 11777318 OQTTWFXSGRTCBN-UHFFFAOYSA-N 457.625 5.036 0 40 JKAB CCc1ccc(NC(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccc(C)cc4)c3c2N)cc1 12249952 KDCWNDGSGCSSCY-UHFFFAOYSA-N 477.633 7.644 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)cs1 12550529 PVHDVFPWMKQFLT-MRXNPFEDSA-N 496.637 5.462 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc(Cl)cc2Cl)cc1 12624527 MUMYQENKLGIYFL-QFIPXVFZSA-N 455.341 5.759 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1 12689681 PTJGWTPCPILWKL-UHFFFAOYSA-N 471.513 5.384 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 12772896 QUJBXBJQDXPIDP-UHFFFAOYSA-N 483.804 5.937 0 40 JKAB CCC(=O)N(c1nnc(S[C@H](C)C(=O)N(CC)c2cccc3ccccc23)s1)C1CC1 12791301 NLKHICRAVCPVTN-OAHLLOKOSA-N 454.621 5.130 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)N(C)CC(=O)Nc3c(Cl)cccc3Cl)cccc2c1=O 12796062 VWCHHIHOLMXYSI-UHFFFAOYSA-N 495.362 5.786 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCC(=O)N(C)Cc4ccco4)n(C4CCCC4)c(=O)c23)C1 12815532 SPHQIWZUJXFGQG-HNNXBMFYSA-N 471.648 5.042 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 12823195 DFAMDBJXUQJHOK-UHFFFAOYSA-N 483.804 5.937 0 40 JKAB C[C@H](OC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)Nc1ccc(Cl)cc1Cl 13015362 GCYQIAZKJPRIAN-ZDUSSCGKSA-N 486.442 5.811 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)cc1OC 13026282 KVXPUZUQRZPNHK-HHHXNRCGSA-N 490.600 5.090 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)c(F)c2)cc1 13026544 ITZWWYYQXDNSNF-XMMPIXPASA-N 450.510 5.183 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N(C)Cc4ccc(Cl)c(Cl)c4)c23)C1 13040955 OHQZFGAERJIBFR-HNNXBMFYSA-N 491.488 5.592 0 40 JKAB CCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OCC 13075040 UFFMTGKBBYHRQW-UHFFFAOYSA-N 494.293 5.995 0 40 JKAB CCc1ccccc1N(C(=O)c1ccc2c(c1)OCCO2)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1 13496070 KSVKHVGNVWPIQR-SANMLTNESA-N 490.575 5.462 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499527 UEYNDHACKFPWLU-AREMUKBSSA-N 488.636 5.449 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500944 UPSAHDWRCNCYKJ-HSZRJFAPSA-N 476.650 5.543 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 13842655 AMDDKLHEVCFLRY-UHFFFAOYSA-N 479.433 6.038 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@@H](C)Nc1ccccc1OC 13945059 VZNHHMRKULRPKT-CYBMUJFWSA-N 463.966 5.003 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)CCc1ncc(-c2ccc(F)cc2F)o1)c1ccccc1 14068864 BPFRHDIZRDATFB-KRWDZBQOSA-N 475.495 5.682 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nn4c(CC)nnc4s3)cc2C)cc1 14273904 CZFVFKLZRNXGCA-UHFFFAOYSA-N 494.646 5.029 0 40 JKAB COc1cc(C(=O)OCC(=O)N2[C@@H](C)CCC[C@@H]2C)ccc1OCc1ccc(Cl)cc1Cl 15913595 MMOZPWGOBNNEBL-HOTGVXAUSA-N 480.388 5.527 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 16755614 BKDXJWDQRJJHCA-UHFFFAOYSA-N 468.991 5.701 0 40 JKAB COc1cccc(Cn2c(SCc3nc(-c4ccc(Cl)cc4)no3)nc3ccsc3c2=O)c1 16843262 BEOZWARGOCZMOO-UHFFFAOYSA-N 497.001 5.511 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1Cl 19820678 FVTAJAYEILTCLF-ZEQRLZLVSA-N 473.960 5.048 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1cc(-c2ccc(CO)o2)ccc1Cl 20150911 QUIBUOIAGGYIMR-BJMVGYQFSA-N 488.754 7.311 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Cl)nc3ccsc3c2=O)cc1 20561943 KAVXGTYSPCXOMP-UHFFFAOYSA-N 471.991 5.148 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1 20583132 JHZHUYKWHIBSHL-UHFFFAOYSA-N 490.654 6.052 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 20767134 RULMUGLCKUXXLA-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)cc1 22324909 CSHGRBNNSULTGD-HZPDHXFCSA-N 454.596 5.057 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22430305 ZOYPDZFBYZQABW-HHHXNRCGSA-N 494.657 5.411 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430864 FLPKWIZOEGETEV-HSZRJFAPSA-N 456.995 5.111 0 40 JKAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl)c1ccc(OC)cc1 22531015 BQEKWVVLTGCIRQ-QHCPKHFHSA-N 472.994 5.339 0 40 JKAB O=C(NC(=S)Nc1cccc2c(O)cccc12)c1ccc(-c2ccc(Br)cc2)o1 22578717 IFMMPCTWCOOTTD-UHFFFAOYSA-N 467.344 5.695 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)cc1 22713297 KTBQEPMKSVVXDU-GOSISDBHSA-N 477.004 7.803 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cc(OC)cc(OC)c2)cc1 22746082 YLLABYGPVVUNHG-UHFFFAOYSA-N 488.367 6.034 0 40 JKAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1ccccc1Oc1ccccc1Cl 24401090 HZPZDXLKWOOCGI-UHFFFAOYSA-N 489.885 5.777 0 40 JKAB Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 28225376 FYGBPFONZGNDGS-CQSZACIVSA-N 497.220 6.024 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1)c1ccc(Br)s1 29707663 MKVVWOUJSPYEKP-UHFFFAOYSA-N 451.777 5.401 0 40 JKAB CC(=O)N1CCC(C(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)(c2ccccc2)CC1 32702557 CUIAWVIDRNYPCJ-UHFFFAOYSA-N 450.966 5.139 0 40 JKAB COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccc(OC(F)(F)F)cc2)cc1 33363688 RDMCFTQPJCXPFT-UHFFFAOYSA-N 486.493 7.781 0 40 JKAB C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)CO 33818836 AZPOACUDFJKUHJ-GPEQXWBKSA-N 456.711 6.631 0 40 JKAB biogenic COc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Cl)c1OCc1ccccc1F 33860148 SEJGKZRGEBDOMW-UHFFFAOYSA-N 485.024 5.560 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 35377212 OPPZFKULPSJAAY-NSHDSACASA-N 455.798 5.559 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 35898019 HCPJAXQSNCEVHB-SEONNTABSA-N 481.614 5.659 0 40 JKAB COc1ccc2cc(COC(=O)c3cccnc3SCc3c(C)noc3C)c(Cl)nc2c1 36774925 VHPRHGZXKOTQLK-UHFFFAOYSA-N 469.950 5.546 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)NCc1ccc(-c2nc3ncccc3o2)cc1 57333739 CHGVSNZRSMTSNA-UHFFFAOYSA-N 466.335 5.126 0 40 JKAB CN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)c1cccc(Cl)c1 67216750 CYBJBWGQSWYGSR-UHFFFAOYSA-N 476.410 5.509 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3ccsc3c2=O)ccc1F 67217780 LENKZZSZZMNEQO-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB O=C(Nc1ccccn1)c1cc2cc(Br)ccc2o/c1=N\c1cccc(Cl)c1 67295092 VRFLCQOWXLYUJM-DAFNUICNSA-N 454.711 5.728 0 40 JKAB CCCN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 72214748 ZGQZUFYMWMJARV-OAQYLSRUSA-N 459.612 5.067 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccc(Cl)cc3)[C@H](c3ccccc3F)C2=C(O)C1 102514373 SDTJXDDXEORGTE-MUUNZHRXSA-N 488.990 7.514 0 40 JKAB COc1cc([C@H](c2c(O)n[nH]c2C)[C@@H]2C(C)=NN=C2O)ccc1OCc1c(Cl)cccc1Cl 102553043 VURMXIKCTUTWBL-FPOVZHCZSA-N 489.359 5.412 0 40 JKAB CC1(C)CC2=Nc3ccccc3N([C@H]3OC(=O)c4ccccc43)[C@H](c3ccccc3)C2=C(O)C1 102663287 AERQYSXUKAEPHE-SXOMAYOGSA-N 450.538 6.822 0 40 JKAB O=C1C[C@H](c2ccc(Br)cc2)N[C@@H](c2ccc(Br)cc2)[C@@H]1c1ccccc1 104260028 GWXVHIWWZSJFAP-MZYLBHOOSA-N 485.219 6.340 0 40 JKAB aggregator CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccc(F)cc1 106682851 WTPDQZXTQJAHTQ-OYKKKHCWSA-N 497.975 6.693 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCc1ccccc1 106689258 CTILALOQACNXKB-XKZIYDEJSA-N 483.948 6.303 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCc2ccc(Cl)c(Cl)c2)n1CC 107611086 SVUHKJDRJNNONB-UHFFFAOYSA-N 452.407 6.183 0 40 JKAB CC(=O)O[C@@H]1/C(=C/c2ccccc2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 123389112 NNZUOOHTQOJCFO-JHSJJSQVSA-N 464.646 6.586 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1Cc1ccccc1Cl 214085638 QJESGJYURRNVOK-WGOQTCKBSA-N 485.992 7.309 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OCc1ccc(C)cc1 215110602 RIBFRCWSIWGEKV-WYMPLXKRSA-N 497.975 6.612 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)c1 215274370 XXNUMAQTUAKNGA-YDZHTSKRSA-N 467.949 6.603 0 40 JKAB Nc1c(C(=O)Nc2ccc(C(F)(F)F)cn2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 215710626 HIXZNXLYSPPBEF-UHFFFAOYSA-N 488.438 6.292 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 222567764 RLPBGFALDKTAAN-MBSDFSHPSA-N 495.516 5.991 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Br)c(OC(C)C)c(OC)c3)N21 222658655 ASPSPHQOTUUQLD-CDHQVMDDSA-N 476.440 5.619 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 222703991 AIBRYRMLOSBUQA-FQEVSTJZSA-N 490.258 6.175 0 40 JKAB O=C(NCc1ccc2ccccc2c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 222780296 IWGMOEZZOCCMQO-NDEPHWFRSA-N 487.024 6.197 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)c2)cc1 223216902 NVSABGTWADKISD-QGZVFWFLSA-N 469.006 5.429 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C(=O)NCCC(C)C)c2ccccc2)cc1OC 223324462 VDTFHFVZPXGIRI-LJAQVGFWSA-N 488.628 5.179 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCCc1ccc(OC(C)C)cc1 223363127 CHAHKUAVSSWWAC-BWAHOGKJSA-N 462.615 5.364 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223382765 ASIZWVYTRQWGCU-QFIPXVFZSA-N 492.019 5.176 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1C 223424350 NYSZRAVCEUFFEG-LSYYVWMOSA-N 486.656 5.545 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 223479080 AHWURPKFSVFLPF-WXVAWEFUSA-N 493.047 5.582 0 40 JKAB CCOc1ccc(N(Cc2ccc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)cc1 223486325 VCAPTQNYCJMHGN-QFIPXVFZSA-N 494.657 5.468 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc4ccccc34)ccc2C)c1 223529062 OBZFWNNGGCRXSM-UHFFFAOYSA-N 488.609 5.375 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223539880 VLZHJFVMPGWGMJ-FQEVSTJZSA-N 487.830 6.051 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 223629259 WBWUCNJZZCGZAW-OAQYLSRUSA-N 465.421 5.267 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 224187909 ILQHNOKWVOGVIM-SANMLTNESA-N 493.047 5.502 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 224221709 XWIBOPHWRJDVKW-NRFANRHFSA-N 467.462 5.479 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)cc1 224287606 XJQACDVGXCXSKH-IZZNHLLZSA-N 483.593 5.922 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224377276 YXMXVUBUUKPVRU-VSGBNLITSA-N 482.653 6.572 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 224381021 YUSYYNHXOYWRRI-IZZNHLLZSA-N 483.593 6.340 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224382997 RSGHBLDAJYSCDT-SVBPBHIXSA-N 497.620 6.649 0 40 JKAB CC(C)Sc1nnc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)s1 224448387 KVIMXHMXRILRGH-FQEVSTJZSA-N 470.645 5.065 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cn2)N1c1ccc(Cl)cc1 224475146 NOOSGNWTOMNPHV-FCHUYYIVSA-N 466.397 5.751 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2ccccn2)N1c1ccc(Br)cc1 224508507 WWMBCHNIKYITHN-PKTZIBPZSA-N 490.430 5.266 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)cc2)cc1COc1ccc(Cl)c(C)c1 224541060 KWMLXGWFTMSOSO-UHFFFAOYSA-N 453.966 5.607 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224638856 RNFFZHHKDIXNOY-RUZDIDTESA-N 487.109 6.121 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 224810169 PBTHOZTZHQTAFN-HXUWFJFHSA-N 479.020 5.738 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224838096 HKWUNKXNXXPQCE-RUZDIDTESA-N 479.020 5.192 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 224838963 VQBIZJIFJMTTLY-QHCPKHFHSA-N 463.449 5.732 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 224866193 JBHZYVUCJDVIMA-LJQANCHMSA-N 491.459 6.019 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 224880708 REGMOUGDSZHZLP-INIZCTEOSA-N 453.435 5.337 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224903239 ZRCVMUUAJHWNDW-AREMUKBSSA-N 495.088 5.905 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224924404 BNWRHEDMLIAJJL-MHZLTWQESA-N 477.048 5.664 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 224946734 RCMFKSBYMZXBMG-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB CC[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224973277 HSVAUBNQFKVYLK-OAQYLSRUSA-N 484.449 5.167 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 224979726 DQXCGFUGSSJLBF-AREMUKBSSA-N 481.011 5.576 0 40 JKAB Fc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1 225051264 WHPAQKGBDORDPT-IZZNHLLZSA-N 471.605 5.486 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1cc(Br)ccc1Cl)c1ccccc1 225069507 QVCIBHBPXFVCON-CQSZACIVSA-N 457.755 5.846 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(C)cc1 225202293 CDOICNIJZQGXBD-LJQANCHMSA-N 491.495 5.573 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)s2)cc1 225430840 CJZNQFDTTOZQNN-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 225586278 TWBQSFHPYTZHOT-IIBYNOLFSA-N 451.394 5.094 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 225661815 BECLYJACMLSGPT-RDPSFJRHSA-N 486.628 5.278 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1 225687723 IIBDFKPHPNPJCY-SBUREZEXSA-N 479.448 5.657 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 225694205 VDFRCGGQAUSESN-VFNWGFHPSA-N 469.384 5.233 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1Cl 225725703 OEKIONFMFBXQGX-QGZVFWFLSA-N 479.846 5.225 0 40 JKAB CCSc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225803596 QSPFZMJNDIZQFC-UHFFFAOYSA-N 491.059 5.678 0 40 JKAB C[C@@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225918432 FGXQDVIDAGZVQP-HXUWFJFHSA-N 499.640 6.252 0 40 JKAB C[C@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCC[C@@H]2C)n1)c1ccccc1 225961422 VDHOCMCWHQVOEJ-PMACEKPBSA-N 452.672 5.283 0 40 JKAB COC(=O)/C=C/c1cc(Cl)c(OCc2cccc(Br)c2)c(Br)c1 226341182 KMGKPFUMVVQPFP-AATRIKPKSA-N 460.549 5.630 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]23C)C1(C)C 245380353 XFGCWXJSPYRAAG-WFGANGCGSA-N 484.765 7.808 0 40 JKAB biogenic,in-vitro CC(C)c1ccc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)c1 257209612 BRCFDEXKEWUQDM-UHFFFAOYSA-N 481.379 7.100 0 40 JKAB O[C@@H]1[C@H](NCc2ccccc2)CC[C@H]1N(CCc1c[nH]c2ccccc12)Cc1cccc(F)c1 257277857 NZUFVQDBOYRRAW-MPFGFTFXSA-N 457.593 5.033 0 40 JKAB Cc1nc(Cc2ccccc2)sc1C(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257321601 WCIFYSHRAXGMFC-JOCHJYFZSA-N 461.562 5.738 0 40 JKAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccc(Cl)cc2)C1)N1CCCCC1 257322727 WHCMGXRMYPLMON-AREMUKBSSA-N 454.998 5.044 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(Br)c2)cc(Cl)c1OCc1ccc(C)cc1 408554195 QRCPQHWXZBRCHB-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1NC(=O)c1ccc(Cl)cc1Cl 408555767 GDAOKLYXUVWSIP-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NC1CCCCCCC1 408613454 UKUTVHRADLEBKH-UHFFFAOYSA-N 497.488 5.456 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)cc1 408617302 ANKDLZAZUODKPE-UHFFFAOYSA-N 485.433 5.354 0 40 JKAB COc1cccc(Oc2ccc(NC(=O)c3cc(Cl)c(OCc4ccccc4)c(OC)c3)cc2)c1 408619595 JSZJOPFYXPSBSE-UHFFFAOYSA-N 489.955 6.981 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)N1CCCCC1 408620232 IXKFGQKIHKJXTK-UHFFFAOYSA-N 462.615 5.012 0 40 JKAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 408621025 KTSHJXHSMDZRNG-UHFFFAOYSA-N 491.491 5.025 0 40 JKAB CCn1c(S/C(=C\c2ccc(Sc3ccc(C)cc3)o2)C(=O)O)nnc1-c1ccc(Cl)cc1 408634884 XPEKUOMGCPTRKQ-ZHZULCJRSA-N 498.029 6.889 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(Br)cc3)c2C)cc1 408669730 OCFHXZPZFGPOGW-UHFFFAOYSA-N 489.369 6.077 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)NCc1ccccc1 408675782 KKNQILQMGOAVIX-UHFFFAOYSA-N 488.565 5.218 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CCCC[C@H]2C1=O 408682907 KHHIVGVOHGNGID-HDICACEKSA-N 465.764 5.379 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2cc(C)ccc2C)cc1 408695326 PYOHQCRGLRYEOI-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2cccc(Cl)c2)cc1 408696910 GBRWWRSMTWDNEZ-UHFFFAOYSA-N 482.323 5.289 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2c(Cl)cccc2Cl)CC1 408700388 FICSSLRXWVIWMY-UHFFFAOYSA-N 485.433 5.165 0 40 JKAB Cc1cc(Br)ccc1OCC(=O)N(C)Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1 408714304 NTIRKONZZDUESO-UHFFFAOYSA-N 472.383 5.142 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)O)cc2)C1=O 408803093 LEUFGAZJWQZXCU-HJJJKZITSA-N 451.568 5.204 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3cccc(F)c3)cc2)C(=O)N1CCOc1ccc(F)cc1 409050945 FATITCPQPZKTCH-HAHDFKILSA-N 467.493 5.659 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)C1=O 409056776 IFOUAKITAHSXQZ-ZDLGFXPLSA-N 466.784 6.126 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n(-c3ccccc3)c(=O)c2c1C 409114758 JEDFWVABFMUPAE-IAGOWNOFSA-N 469.676 5.590 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)c2ccccc21 409114871 LRQQIGORWKFCBU-JAIQZWGSSA-N 486.826 7.769 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 409116976 PWICXTUPPKJISJ-UHFFFAOYSA-N 468.884 5.193 0 40 JKAB CC(C)(C)c1ccc(OCCn2cc(C(=S)N3CCc4ccccc4C3)c3ccccc32)cc1 409200997 MXCXJCADBWGFRT-UHFFFAOYSA-N 468.666 6.752 0 40 JKAB Cc1ccc(C2=N/C(=C/c3cccc(OCc4cccc5ccccc45)c3)C(=O)O2)cc1Cl 409202519 UCRUFUVHMIDXJE-CVKSISIWSA-N 453.925 6.725 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OCc1ccccc1Cl 409204801 KTCCVGKNWATZHH-NHDPSOOVSA-N 468.336 6.234 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O)Nc1ccc(F)c(Cl)c1 409219891 WGJOZKICSYLNLS-VIZOYTHASA-N 459.713 5.461 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)ccc2ccccc12 409358235 KUEPVNPIYNLTCM-UHFFFAOYSA-N 487.412 5.893 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3Cl)c(Br)c2)cc1 409376435 YAQWPZLWEQPZRK-UHFFFAOYSA-N 475.770 5.741 0 40 JKAB CCc1cccc(CC)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409390121 JMXKAVRQEWLHMO-KRWDZBQOSA-N 469.434 5.158 0 40 JKAB O=C(c1cc2ccccc2cc1O)N1CCC[C@]2(CCCN2c2ncnc3ccccc23)CC1 585100085 FJBADLJMFVZSBW-NDEPHWFRSA-N 452.558 5.154 0 40 JKAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1sc2cccc(Cl)c2c1Cl 606422440 IGZAXSHBOQOXGN-UHFFFAOYSA-N 496.394 7.130 0 40 JKAB O=C1C[C@@H]2CCN(CCCc3ccccc3)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 1534646528 MULVFVSHDZGHNG-UIOOFZCWSA-N 462.634 5.263 0 40 JKAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)N2CC[C@H](c3ccccc3)c3ccccc32)CC1=O 1615055008 FVPXCTQDVDAKNI-QQKQFIJSSA-N 452.598 6.122 0 40 JKAB CN1CCCCN(C(=O)c2cccc(F)c2)[C@@H](Cc2ccccc2)COc2ccc(Cl)cc2C1=O 1615072892 CEYNSSUQALLZTE-DEOSSOPVSA-N 494.994 5.477 0 40 JKAB Cc1nonc1COc1ccccc1C(=O)N1CCC[C@@H](c2cccc(-c3ccccc3F)n2)C1 2037845333 AHIRTXWUMJZFNI-LJQANCHMSA-N 472.520 5.178 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NCCc3ccccc3)sc2c1 706004 DJKZUHCMHMEPSC-UHFFFAOYSA-N 461.612 5.308 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1ccccc1C(F)(F)F 924502 CDIUUXVEOYCVBY-UHFFFAOYSA-N 461.513 5.595 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 1371341 RVTWTPYYYQEVPL-UHFFFAOYSA-N 489.959 5.761 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)c(C)c1 1848159 UNQPFAYLYRMHAA-UHFFFAOYSA-N 451.555 5.317 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 1860888 DEIXUFHYNINCFE-RMKNXTFCSA-N 489.811 7.584 0 40 JKAB COc1ccc(OC)c(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)cc3c2[nH]c2ccccc23)c1 2129029 VINWMBXBONCEOG-UHFFFAOYSA-N 481.508 5.059 0 40 JKAB biogenic CC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@@H]2c2sccc2C)cc1 2144802 RGIMGUPUEJEQNG-HSZRJFAPSA-N 452.967 5.596 0 40 JKAB O=C(NCCc1c[nH]c2ccccc12)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1 2161329 JZMDPSMFHVAFBM-UHFFFAOYSA-N 474.520 5.566 0 40 JKAB biogenic CC(C)(C)c1ccc(/C=C2/N=C(c3cc(I)ccc3Cl)OC2=O)cc1 2187666 RIQJSFPZNDUEMQ-LICLKQGHSA-N 465.718 5.587 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc3ccccc23)cc1 2213172 DNSHGPJEWRTBRW-UHFFFAOYSA-N 480.593 6.039 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)OC3CCCCC3)c3nc4ccccc4nc32)cc1Cl 2403316 NJHDYPFHSPMISZ-UHFFFAOYSA-N 450.926 5.307 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 2444387 HOBYHZHRVKZWDA-UHFFFAOYSA-N 499.423 6.371 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1-c1ccc(Cl)cc1 2450245 ACYUOEDFZQACJD-UHFFFAOYSA-N 468.941 5.466 0 40 JKAB Cc1ccc(-n2nnnc2-c2cnn(-c3ccc(Cl)c(Cl)c3)c2-c2ccccc2C)cc1 2578032 SWJLBVRHVSLZKG-UHFFFAOYSA-N 461.356 6.106 0 40 JKAB Brc1cc2c(c(CSC/C=C/c3ccccc3)c1)O[C@@H](c1ccccc1)OC2 2655121 FCVOVHSSNOUFOV-REXAPNPKSA-N 453.401 7.004 0 40 JKAB Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)c1C 2714463 DOCWRWCSPXSZRM-UHFFFAOYSA-N 494.042 6.684 0 40 JKAB CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc(C(=O)N(CC)CC)c1C 2753147 RYGBJHLVXXSKMK-UHFFFAOYSA-N 472.394 5.666 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(Cl)c3)c2C(=O)OC)cc1 2889720 CYLIBHZYPSFHFC-UHFFFAOYSA-N 450.343 6.160 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(I)cc4)cc3)sc2c1 3177242 ASJIMIKJLAFZJC-UHFFFAOYSA-N 470.335 6.129 0 40 JKAB CCO[P@](=O)(c1ccccc1)[C@H](NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 3200382 OYPMNMUIJNWYSA-YHAMSUFESA-N 455.105 5.406 0 40 JKAB S=C(NCCc1ccccc1)Nc1ccc(Cl)cc1NC(=S)NCCc1ccccc1 3231607 YMABGVGEKYZBSH-UHFFFAOYSA-N 469.079 5.398 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2COC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 3367917 ZXLWVRCPDRWQBE-UHFFFAOYSA-N 468.340 6.603 0 40 JKAB Cc1cc(C(=O)O[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)c(C)o1 3372584 QCQCRMSSJHCJHP-LJQANCHMSA-N 451.828 6.105 0 40 JKAB Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C2CCCC2)n(-c2ccccc2)n1 3449202 ORMBGKRMPUYEKF-UHFFFAOYSA-N 494.020 5.390 0 40 JKAB CCCC(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccc2cccnc12 3653991 VQKREURPHDIKSY-UHFFFAOYSA-N 478.551 5.078 0 40 JKAB O=C(NCCCc1cn(Cc2ccccc2)c2ccccc12)N(c1ccccc1)c1ccccc1 3765548 GNHCTIALLUJTPI-UHFFFAOYSA-N 459.593 7.170 0 40 JKAB CC[C@@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 4647349 RNHALBZMXDEODU-MRXNPFEDSA-N 450.539 5.827 0 40 JKAB COc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2)c(OC)c1 6239601 MJXNOAMQQCBZJU-OAQYLSRUSA-N 459.933 5.304 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2)sc(CN2CCCCC2)c1-c1cccs1 8387659 PHZLYKHZPDISAC-UHFFFAOYSA-N 454.617 5.892 0 40 JKAB CCCCOc1ccc(NC(=O)c2sc3nc4c(c(-c5ccc(C)o5)c3c2N)CCCC4)cc1 8400593 YUNLZKVFQPQDJK-UHFFFAOYSA-N 475.614 6.757 0 40 JKAB O=C(Nc1ccc(Cc2ccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)cc2)cc1)[C@H]1C[C@@H]1c1ccccc1 8427383 HYQQCDKCKRHDNM-VTMRUAGOSA-N 486.615 6.762 0 40 JKAB C[C@H](O)c1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 8444531 YOAVPYJRALZHHX-ZBINZKHDSA-N 470.904 5.564 0 40 JKAB COC(=O)C1=C(C)Nc2sc(C(=O)C34CC5CC(CC(C5)C3)C4)c(N)c2[C@@H]1c1cccs1 8448509 IREZVLDCPFDBDF-QBEITHOYSA-N 468.644 5.795 0 40 JKAB C[C@@H](C(=O)Oc1ccccc1C(=O)Oc1ccccc1)c1cccc(C(=O)c2ccccc2)c1 8452348 IYGUKXBBAKYZKZ-HXUWFJFHSA-N 450.490 5.846 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)CN1C(=O)C[C@@H](c2ccccc2)Sc2ccccc21 8604520 MATUMSWFZYBLKJ-QHCPKHFHSA-N 460.555 5.072 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)n1 8614305 HVHHMQARWYAWTP-UHFFFAOYSA-N 466.950 5.883 0 40 JKAB CC(C)=C[C@@H]1c2c(c3ccccc3n(C)c2=O)O[C@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@H]12 8659483 LBLJNMFGSWDKRO-BRBPODBZSA-N 482.580 5.361 0 40 JKAB biogenic CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CCCOc1cccc(C)c1C 8717297 VGVVCDGFBKLNFG-UHFFFAOYSA-N 497.613 6.024 0 40 JKAB COc1ccc(NC(=O)CN(C(=O)C[C@@H]2[C@H](c3c(C)[nH]c4ccccc34)C2(C)C)C2CC2)cc1 8748981 YIXLNTMNASUWAB-AJTFRIOCSA-N 459.590 5.244 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 8767696 UAGANMCUXBZPSX-UHFFFAOYSA-N 471.007 5.521 0 40 JKAB CC1(C)C[C@@](CC(=O)NCC[C@H](Cc2ccccc2)c2ccco2)(c2ccc(Cl)cc2)CCO1 8770479 NNHQZCXHSUMHBD-RNWIMVQKSA-N 480.048 6.683 0 40 JKAB biogenic CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cc1 8831751 NTRHVKBGMFGSEK-UHFFFAOYSA-N 460.043 5.882 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)c(Cl)c1 8835451 VSUDZXYJOBFCNP-UHFFFAOYSA-N 498.007 7.250 0 40 JKAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)Cc1csc(-c2ccccc2Cl)n1 8851888 NVIBDZUZVNXVIF-SFHVURJKSA-N 490.028 6.478 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1-c1ccccc1)N1CCc2ccccc2C1 8861109 BNKFMICXCRXODX-UHFFFAOYSA-N 491.016 5.177 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl 8894712 QODFHTVOQPQYGH-UHFFFAOYSA-N 474.348 5.302 0 40 JKAB Cc1ccc2oc(C(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)cc(=O)c2c1 8915769 XSVAPGJYXSBMHZ-UHFFFAOYSA-N 472.884 6.006 0 40 JKAB CC(C)Oc1ccc([C@@H](CC(=O)NCC[C@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)C(C)C)cc1 9033895 XZKPBLMFKDUVKB-CMYDWJSCSA-N 479.705 7.099 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2ccc(-c3sc(-c4ccccc4)nc3C)nn2)c1 9116621 LUKQZZZKEYFIFC-UHFFFAOYSA-N 478.599 5.324 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)c1ccccc1 9283600 KQAOTOAGKNYGAA-UHFFFAOYSA-N 464.388 5.731 0 40 JKAB COc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1ccccc1Cl 9315573 DVPZGIFXAJIFCK-ZRDIBKRKSA-N 488.927 5.783 0 40 JKAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(Cl)cc1Cl 9328574 LIRPQFQJZIXSMX-NSHDSACASA-N 456.424 5.484 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1 9366793 VWNMSBHYPKPNBI-UHFFFAOYSA-N 459.518 6.184 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cc(C)ccc3C)c3cc(Br)cc(C)c3n2)cc1 9371751 LDIMSKNGPXMHTC-UHFFFAOYSA-N 459.387 7.150 0 40 JKAB Cc1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)c2c1 9409386 IJUGXRLOYZLKHM-UHFFFAOYSA-N 459.571 5.188 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)OCc3ccccc3)nc3c([nH]c4ccccc43)c2=O)cc1 9416402 GTVCUKDEBFAOQR-UHFFFAOYSA-N 485.565 5.101 0 40 JKAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cccnc1 9464591 HICFJJLCRLKPRH-BEFAXECRSA-N 471.424 5.829 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](Sc2nncs2)c2ccccc2)sc2c1CC[C@H](C)C2 9582736 HNZKOCDTTSBUTE-UGSOOPFHSA-N 473.645 5.373 0 40 JKAB O=C1COc2ccccc2N1CC(=O)N(c1ccccc1)c1nc(-c2ccc(F)cc2)cs1 9595235 KZDITYIRIVPBPZ-UHFFFAOYSA-N 459.502 5.040 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cs1 9643600 JCUVQOVTJQSXIB-UHFFFAOYSA-N 492.601 5.123 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(Cl)c4)nc3c2)cc1 9906640 JLKZOGKLZPZCDT-INIZCTEOSA-N 494.016 6.761 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2C[C@H]2CCCO2)c1 10058891 RDNJDUIDBOARGL-GDJIYFAZSA-N 468.553 5.576 0 40 JKAB CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)c1ccc(OC)cc1 11692385 SOBXRXQYMZRNMT-UHFFFAOYSA-N 470.565 6.853 0 40 JKAB biogenic O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(C[C@H]1CCCO1)C(=O)Cc1cccs1 12477532 VKHSOBLWUZWYGX-ZJSXRUAMSA-N 475.054 5.142 0 40 JKAB Cc1cc(NC(=O)c2cccc(C)c2C)n(-c2nc3ccccc3n2Cc2ccccc2F)n1 12529245 GQIYAWKBKXGFIE-UHFFFAOYSA-N 453.521 5.587 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(C)c1 12565683 WNPXFKJPHSSPMA-UHFFFAOYSA-N 469.570 5.463 0 40 JKAB COc1ccc(CCn2c(C)c(-c3ccccc3)s/c2=N\C(=O)c2ccccc2)cc1OC 12577771 RTRLIVDKWQUDFK-DQSJHHFOSA-N 458.583 5.526 0 40 JKAB c1ccc(-n2cc([C@H]3Nc4ccccc4-c4nc5ccccc5n43)c(-c3ccc4c(c3)OCCO4)n2)cc1 12601334 AKIIIEATIDDUMB-HKBQPEDESA-N 497.558 6.300 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(NP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)c1 12631378 GEDKKENKBKZUTH-UHFFFAOYSA-N 494.553 6.435 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc(COc3ccc(Cl)cc3)o2)cs1 12767305 PYCSDEOHSZLVJP-UHFFFAOYSA-N 472.979 5.735 0 40 JKAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccccc1OCc1ccc(F)cc1 13059617 SCFOPFGEHXXBHF-UHFFFAOYSA-N 479.939 5.347 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(C[C@H]2CCCO2)c2nc(-c3ccc(Cl)cc3Cl)cs2)c1 13072002 WDDDTAACRLKHPB-GOSISDBHSA-N 491.440 6.325 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1ccc(Cl)cn1 13117505 AHDPRLQVZMCTEJ-GFCCVEGCSA-N 464.378 5.013 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NC[C@@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12 13126569 VUOHRESJMIQVSS-BHBYDHKZSA-N 492.623 5.446 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 13134042 VKVKMUNLOJTFBN-WSOZGMELSA-N 488.028 5.600 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495820 KIQISABJJRVSHF-AREMUKBSSA-N 470.621 5.134 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498861 QSNCRJQWDYVBQO-DEOSSOPVSA-N 476.625 5.269 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499492 AYUNZVIYRUWXGU-NDEPHWFRSA-N 498.675 5.856 0 40 JKAB Cc1cccc2cc(CN(Cc3ccccc3Cl)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 13500221 JKAJYLCCCFJOSN-XMMPIXPASA-N 493.055 5.631 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3cccs3)c(-c3cccs3)n2)cc1NC(C)=O 13566462 MRLGFYVWSPJURX-UHFFFAOYSA-N 482.612 5.271 0 40 JKAB Cc1ccsc1-c1nnc(S[C@@H](C)C(=O)c2ccc3c(c2)CC(=O)N3)nc1-c1sccc1C 13566499 LQWYBBPRDNFNNT-AWEZNQCLSA-N 492.651 5.804 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3cccc(C)c3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609937 ZRWBOSSKAZOCDT-UHFFFAOYSA-N 478.639 6.294 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13678222 VUQLYRMUENRCNK-LBPRGKRZSA-N 496.243 5.481 0 40 JKAB O=C(COc1ccc(Cl)cc1Br)Nc1ccccc1C(=O)NCCc1ccccc1 13683784 KLDPGBHFHCKNIX-UHFFFAOYSA-N 487.781 5.093 0 40 JKAB CSc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc1 13788103 ZQKZWPWZSLAQMV-GSDHBNRESA-N 466.562 5.613 0 40 JKAB Cc1cc(C)nc(O[C@@H](C(=O)O)[C@](SCc2ccccc2)(c2ccccc2)c2ccc(F)cc2)n1 13896235 GULRMEJABIDYNL-LSYYVWMOSA-N 488.584 5.942 0 40 JKAB O=C(CN1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1)Nc1ccccc1C(F)(F)F 14094498 UDEYTUNCRRXJIB-UHFFFAOYSA-N 497.546 5.138 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 14154935 DVABIVYSAFFNOX-UHFFFAOYSA-N 479.385 5.672 0 40 JKAB COc1cc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)ccc1-c1cc2ccccc2oc1=O 14276348 WYXDZSCTDMEBBN-XNTDXEJSSA-N 498.604 6.118 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3n2)c(C)c1 14278590 NCKCZNIECMZKJA-UHFFFAOYSA-N 485.676 6.429 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2C[C@@H](C)N(C(=O)C3CC3)c3ccccc32)cc1 14607275 IDJSSKPYYMULNR-IBVKSMDESA-N 460.599 5.467 0 40 JKAB O=C1C[C@@H](c2ccc(OCCc3ccccc3)cc2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1 15082767 SEPYAECHQXHCIS-QFIPXVFZSA-N 487.552 6.348 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 15946093 ZQZWYMWAHGFOAO-NYHFZMIOSA-N 499.474 7.741 0 40 JKAB CC1=NN(c2ccc(C)c(C)c2)C(=O)[C@]12C(c1ccccc1)[C@]21C(=O)N(c2ccc(C)c(C)c2)N=C1C 16312290 MYLNLLXDVUNJGP-FIRIVFDPSA-N 490.607 5.836 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(-c4nc5ccccc5o4)ccc3C)o2)cc1Cl 16347297 SQHCIMIYYAFFJS-WYMLVPIESA-N 468.940 7.677 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2Cc2ccco2)cc1 16788775 RSSUSSWCEVBLBV-UHFFFAOYSA-N 454.555 5.779 0 40 JKAB Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2cccc3ccccc23)nn1 16992378 AWOFEELLRHLQKU-UHFFFAOYSA-N 474.636 6.521 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 17287959 VRESDXDLBDJLQB-UHFFFAOYSA-N 479.627 5.555 0 40 JKAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 18017322 CDQLDNJOBPZFQI-HXUWFJFHSA-N 468.582 5.543 0 40 JKAB CCCOc1ccc([C@H]2[C@H](C(=O)OCC)C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)cc1 19820654 BYKAKBIGWDLDLN-SVBPBHIXSA-N 497.595 5.183 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 19932758 JQIKYMUKKCNISU-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 20043402 OXCUBMRINGHDED-XMMPIXPASA-N 452.576 5.013 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2cc(Cl)ccc2C)cc1 20461939 APJBVAMVPKZZPJ-NRFANRHFSA-N 485.049 5.646 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(SC)cc2)n2c1nc1ccccc12 20675686 ZQGGTJAAZMKLRP-FCHUYYIVSA-N 451.592 5.064 0 40 JKAB CCOC(=O)c1nnc2c(-c3ccc(F)cc3)c(CC)nn2c1CSc1ccc(C)cc1 20797720 OUCCWYAUNYXSEP-UHFFFAOYSA-N 450.539 5.270 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(OCC)cc1 21005712 NRWBZLCTSXCBRM-SANMLTNESA-N 469.541 5.433 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CCC2)Nc1ccc(F)c(F)c1 21586470 JZIJOKQADQDUEY-DTQAZKPQSA-N 474.463 5.778 0 40 JKAB Cc1ccc(Sc2nc3ccc(C)cc3cc2/C=C2/N=C(c3ccccc3C)OC2=O)cc1 21596633 MGCXVAPAUVJNST-PCLIKHOPSA-N 450.563 6.656 0 40 JKAB O=c1c(I)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)oc2ccccc12 21997133 QVEKVKIDFAIGCJ-UHFFFAOYSA-N 484.133 6.102 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3nc(-c4cccc5ccccc45)cs3)o2)cc1Cl 22707292 BVAZAMXEWIFABR-WYMLVPIESA-N 470.981 7.837 0 40 JKAB COc1ccc(-c2nn(-c3ccc(C)c(C)c3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 22715505 RUNYZZGUVXOQTQ-UHFFFAOYSA-N 478.976 6.511 0 40 JKAB CCCCCOc1ccc([C@@](O)(c2ccccc2OC)[C@@H](CN2CCOCC2)c2ccccc2)cc1 27242440 UVBHGFSXINBPSV-IGYGKHONSA-N 489.656 5.616 0 40 JKAB C[C@H]1Cc2cc(S(=O)(=O)Nc3cccc(Cl)c3Cl)ccc2N1C(=O)c1ccccc1 28206947 XTSOOJQLYJQHLX-AWEZNQCLSA-N 461.370 5.386 0 40 JKAB Cc1c(Cl)cccc1N(Cc1nc2n(n1)CCCCC2)C(=O)Nc1ccc(Cl)c(Cl)c1 28527596 RPXCKBDZHMOBQR-UHFFFAOYSA-N 478.811 6.512 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3ccc(Oc4nccnc4N4CCC(C)CC4)cc3)CC2)c1C 33296719 CUZMASGEIWFCIE-UHFFFAOYSA-N 485.632 5.084 0 40 JKAB COc1ccc2nc(SCC(=O)N3N=C4/C(=C\c5ccco5)CCC[C@@H]4[C@@H]3c3ccco3)[nH]c2c1 33481543 JGOCKSXENTXRSV-XKTNMOEVSA-N 488.569 5.673 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 33785576 BMZVCSCQMLZAMJ-UHFFFAOYSA-N 470.566 5.182 0 40 JKAB O=C(c1ccccc1)[C@H]1[C@@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@H]2c3ccccc3C=NN12 34743830 MDWKFJXQRZSVAR-UUEOAETPSA-N 497.554 5.169 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1sc2ccccc2c1Cl 35263616 TVTHFVWYRKKSOC-UHFFFAOYSA-N 477.394 6.261 0 40 JKAB CN1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1F)C(c1ccc(C(C)(C)C)cc1)=N2 35397152 UZIXATLDNJVRPG-UHFFFAOYSA-N 466.626 5.118 0 40 JKAB COc1ccc(CN2C(=O)C(O)=C(c3ccc(OC)cc3)[C@@H]2c2ccccc2Br)cc1 40485396 JWMPGOVYQROAMJ-QHCPKHFHSA-N 480.358 5.519 0 40 JKAB Cc1ccc(CSc2ncc(Cl)c(C(=O)NCCC(=O)Nc3ccc(C)cc3C)n2)cc1 41156866 YYGRKMXJPJEVCS-UHFFFAOYSA-N 469.010 5.106 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(OC)cc1 44901787 DXRGVKZVONAPAN-SHQCIBLASA-N 460.599 5.351 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)Nc3ccccc3O)CC2)c1 57289904 KOLZMRUESHLFSQ-SANMLTNESA-N 457.574 5.040 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)cc1F 57472673 NAHRNXUDJLUYRS-UHFFFAOYSA-N 467.953 5.277 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)cn2-c2cccc(C)c2)c1 57509479 JTYYUJHVMATYLW-UHFFFAOYSA-N 457.555 5.616 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)NCCC1=CCCCC1 67207769 VDSJNRGREVWTPU-UHFFFAOYSA-N 473.346 5.113 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1OC 67216310 IDCJICMVIYIGRH-UHFFFAOYSA-N 465.600 5.057 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(OC)c(F)c2)cc1 71328075 LMKHPDJYILLVST-UHFFFAOYSA-N 457.571 5.322 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 72099662 MNAUAMDEFOJPCS-PTHRTHQKSA-N 486.781 9.206 0 40 JKAB Nc1nc(N2C(=O)C(O)=C(c3ccccc3)[C@H]2c2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1 72332393 MQJRPBSJYMXRNZ-HXUWFJFHSA-N 478.339 5.214 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(OCC(C)C)cc2)cc1 85879643 OGUMTHYLLNJXII-NRFANRHFSA-N 486.520 5.650 0 40 JKAB biogenic C[C@@H]1Oc2ccccc2C=C1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 96115783 LBPOKOVKEVUSKJ-LIRRHRJNSA-N 468.461 5.128 0 40 JKAB biogenic Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2ON1c1ccccc1 102767814 JKWILGWXNXPJPA-BHIFYINESA-N 452.432 5.065 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccc(Cl)cc3Cl)c3ccccc3C2=O)cc1 102996548 BXKURHUVPLVWAO-ZHZULCJRSA-N 481.335 5.810 0 40 JKAB O=C(Nc1ccc(Br)cc1C(F)(F)F)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 103716532 XLJJKJKKSZYEKG-SNVBAGLBSA-N 461.665 5.113 0 40 JKAB C[C@H]1C[C@@H](c2ccc3ccccc3c2)NCCN[C@@H](c2ccc3ccccc3c2)C[C@@H](C)NCCN1 104191149 RJXXRYZDGHULIV-LOWUIPEASA-N 480.700 5.705 0 40 JKAB O=C1S/C(=C\c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1c(Cl)cccc1Cl 106715941 VLBGMYNMWIXQSQ-FMQZQXMHSA-N 482.186 6.474 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)SCCS5 118919178 ZVQGNXVEMQLIQF-IXTGJRFUSA-N 460.837 9.204 0 40 JKAB CC(C)[C@]12CO[C@]3(O1)[C@H](O)[C@@]1(C)[C@@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@]46CC[C@]1(C)[C@H]3[C@@H](C)C2 140483998 SUGCQRXFUUJLDY-KBXULPHRSA-N 472.710 5.545 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1Cc1ccc(F)cc1Cl 205687836 SMQWEVQBYFCYON-VXLYETTFSA-N 481.854 6.994 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)N1Cc1ccccc1Cl 214109150 CRGNTTDWNLOZQW-LPYMAVHISA-N 470.377 6.809 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 222605402 VLDGITUVUOHCSC-OFVILXPXSA-N 452.639 5.128 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1OCC 222855366 JHGUMHXLNNHLBF-IBGZPJMESA-N 489.056 5.402 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1 223321015 RDZFWQGXLNWWID-UFHPHHKVSA-N 456.630 5.482 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 223449160 HIVCRECBVBXMQI-FQEVSTJZSA-N 485.839 5.748 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccccn1 223547320 NEWGZXZUWTXQFM-GOTSBHOMSA-N 490.430 5.203 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1 223818315 YCIXLFLWEGPOQI-JOCHJYFZSA-N 481.420 5.105 0 40 JKAB Cc1nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)c(Cl)cc1Br 224000878 CHMWMBMBCKWARD-UHFFFAOYSA-N 487.294 6.648 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SCC(C)C)s3)ccc2C)c1 224083180 JBFMOAHPDCQQLZ-UHFFFAOYSA-N 490.676 5.265 0 40 JKAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccccc1Cl 224132032 MKMUWXHEUGWDJK-UHFFFAOYSA-N 450.749 6.164 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 224157122 XVQDZSSNTYBZAL-XMMPIXPASA-N 473.082 5.748 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccccc1C(C)(C)C 224175159 SRLGLSFJBLJCIT-UHFFFAOYSA-N 497.660 7.975 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 224190543 BRFJWNVTFFKUKU-SANMLTNESA-N 479.020 5.057 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccc(Cl)c(C)c1 224206247 FGAGJFAQAUAMEC-UHFFFAOYSA-N 484.301 7.161 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccccc1C(C)C 224231149 FMLZNOJYAKPEFR-UHFFFAOYSA-N 481.592 7.229 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c1 224361958 SFHIFSBORKPDGD-SXOMAYOGSA-N 452.627 6.481 0 40 JKAB CCOc1ccc(C(=O)NCc2ccccc2Cl)cc1COc1ccc(C(C)(C)C)cc1 224518693 GWRNBIPYRGHGIQ-UHFFFAOYSA-N 451.994 6.545 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 224546859 RBQHWYZDUIHGDW-BJKOFHAPSA-N 496.419 6.834 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)c1 224547393 LKAGKICKMGQSLK-DQEYMECFSA-N 476.001 6.489 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccc(Cl)c(C)c1 224549553 SJACPKNKUUREFC-UHFFFAOYSA-N 486.011 7.146 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224671534 QISLVYWXLOOMMJ-HNNXBMFYSA-N 451.369 5.151 0 40 JKAB Cc1cccc(C(C)C)c1N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)S(C)(=O)=O 224860669 OVNFWAKHYMRCID-UHFFFAOYSA-N 456.652 5.395 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224862706 VRCFBVMFDAPENX-LJAQVGFWSA-N 468.641 5.545 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 224901476 UAKABIXQMPTRCG-VWLOTQADSA-N 466.984 5.186 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cn2)cc1Cl 224951111 KRHLVCIKOPUFIP-BJKOFHAPSA-N 476.005 5.415 0 40 JKAB Cc1ccc(C(=O)NCCSCc2c(F)cccc2Cl)c(I)c1 225015423 MIMARWBHGOKXAD-UHFFFAOYSA-N 463.743 5.055 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)Cc1c(Cl)cccc1Cl 225098461 RZHVDOVSOIJMQZ-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 225246310 FPYHDDWYZMJROI-HSZRJFAPSA-N 495.422 5.768 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 225308814 JVMSHKPLLONZQE-RTBURBONSA-N 485.455 6.411 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225308967 SMXMUCZDYUNDKL-PMERELPUSA-N 482.668 5.935 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 225335033 MAWAFMMFBTUHIX-MSOLQXFVSA-N 487.427 5.857 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1 225338964 JNLIQLHXZOQZAW-SXOMAYOGSA-N 484.625 5.845 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)c1 225345845 WAUXZURUMSNBJS-UHFFFAOYSA-N 463.839 5.653 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 225350650 NOQGBVOBOVFDDE-WUFINQPMSA-N 497.668 5.903 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 225355377 FJAZNXKVSAHFQK-IZZNHLLZSA-N 499.592 6.004 0 40 JKAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C 225367544 PJJOELTUUAQMJI-IZZNHLLZSA-N 460.647 6.018 0 40 JKAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(CSc4ccccc4)cc3)ccc21 225689378 JBZKPMGQDYIPHX-UHFFFAOYSA-N 456.614 5.176 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 225689394 LWFBRCBSFCWYOF-JOCHJYFZSA-N 460.593 5.537 0 40 JKAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)ccc21 225709080 QEGVNVDLLXXNIQ-UHFFFAOYSA-N 456.614 5.596 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCCCc2ccccc2)n1 225965685 BAPPJLDIGXQCRI-NRFANRHFSA-N 466.699 5.155 0 40 JKAB COc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225984787 KFSRMWVZCMNQFU-UHFFFAOYSA-N 488.101 5.563 0 40 JKAB C[C@@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225987047 JGVMCGWBAFTULM-QGZVFWFLSA-N 492.520 6.351 0 40 JKAB Cc1csc(=Nc2ccccc2)n1CCCCCCn1c(C)csc1=Nc1ccccc1 252672238 PQWQJXSLJKTAFH-UHFFFAOYSA-N 462.688 6.755 0 40 JKAB CCc1ccc([C@@H]2CN(Cc3ccccc3)[C@H]3CCN(C(=O)COc4ccccc4)C[C@H]32)cc1 257229357 FXTTYDVPWQRNCX-AWCRTANDSA-N 454.614 5.145 0 40 JKAB Cc1cc(C)n(-c2cccc(C(=O)N3CCC[C@H]3c3cccc(Cc4ccccc4F)n3)c2)n1 257305277 SPGAWLNPWIUHQD-MHZLTWQESA-N 454.549 5.591 0 40 JKAB CC(C)CN1C(=O)C2(CCN(C(=O)c3ccc4ccccc4n3)CC2)C[C@@H]1Cc1ccc(F)cc1 257325212 WRYSMRRFEGWQEM-DEOSSOPVSA-N 473.592 5.096 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](c3n[nH]cc3-c3cccc(F)c3)C2)cc1NCc1cccnc1 257344157 ZVZRWBBEQYNRBG-QHCPKHFHSA-N 469.564 5.551 0 40 JKAB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C 257455539 JLYBBRAAICDTIS-NPJYLXJRSA-N 476.742 5.471 0 40 JKAB biogenic,in-vitro CC[C@@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(Cl)cc1)S(C)(=O)=O 260759677 CVWNHTNQDYXYRX-SFTDATJTSA-N 479.042 5.083 0 40 JKAB COc1cc(C(=O)Nc2cc(Cl)ccc2Cl)cc(Cl)c1OCc1ccc(C)cc1 408551513 DIIAFAZRNZVHQH-UHFFFAOYSA-N 450.749 6.795 0 40 JKAB CCc1s/c(=N\C(=O)c2ccccc2I)n(CC)c1-c1ccc(C)cc1 408563747 XAXYWEIXMHCQJI-LNVKXUELSA-N 476.383 5.453 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)nc2c1 408576371 XPSZHFIHDJCNLA-NTCAYCPXSA-N 493.588 6.898 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)c(Cl)c2)cc1 408584177 MSBBFBDWXHKMCV-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB CC(C)OC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 408620496 JRMQXBUDRHFHFE-LYWOHPCHSA-N 489.571 5.675 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1 408621006 KREZTKVNDBRLQF-UHFFFAOYSA-N 491.613 5.064 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccc(C(C)C)cc2)cc1 408622197 UZDRMDIEYLAXDQ-UHFFFAOYSA-N 480.674 5.399 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1 408643868 CNDGZNRACCMMOQ-UHFFFAOYSA-N 482.920 5.042 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1cccc(C(F)(F)F)c1 408661840 DCJJMYSBQZRECB-UHFFFAOYSA-N 486.446 5.398 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Br)cc3)n2)c(C)c1 408695318 PWRGSYHFOPGCEU-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1ccccc1-n1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)nc1-c1cccc(Cl)c1 408696524 BYJZWMNXHWFOLT-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(F)cc2)cc1 408698167 LQQABDOMCGDLMM-UHFFFAOYSA-N 467.298 5.097 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408699351 SXLAYWZCSRNVNC-UHFFFAOYSA-N 471.775 6.709 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]12 408719193 AERGJSMYIJEYIE-XOLWELMFSA-N 497.594 6.555 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]12 408720414 OADSSPFSCDLNDA-ZLROPWDRSA-N 489.615 6.409 0 40 JKAB Cc1ccc(C(=O)CSc2nc3ccc(NC(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)cc3s2)cc1 408749812 JBBSFVHYHDAHDO-WWLNLUSPSA-N 478.595 5.041 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)c(C)c1 408750637 PRWAJYRYXJNVAT-QZTJIDSGSA-N 479.627 5.324 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(Br)cc2)C(=O)N1c1ccccc1 408819673 RAOXIFKRQGVHES-STZFKDTASA-N 466.356 6.269 0 40 JKAB CN(C(=S)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)c1ccccc1 408982756 YYEHRHQSKHJKGU-UHFFFAOYSA-N 458.637 6.920 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(C)cc3)N2[C@H]1c1ccc(OC)cc1OC 408992196 SIQDBKZEDUNQCY-QHCPKHFHSA-N 450.560 5.307 0 40 JKAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1 409055639 CSJXIEIZXIZVBO-UHFFFAOYSA-N 481.445 5.191 0 40 JKAB Cc1cc(C)c(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 409114629 KPVOJUXVAZZCFP-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCCc1sc2nc(SCc3ccccc3F)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409116618 JSEXXGCZFHBTLX-UHFFFAOYSA-N 468.619 6.538 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)c(Br)cc1OCc1ccccc1 409148979 VHMPTCHTDYQJMV-UDWIEESQSA-N 492.391 5.110 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 409171843 BULPFPVFFLGXEJ-QGZVFWFLSA-N 475.035 5.877 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc2ccccc2c1 409174740 OKMQPIBPFXZVNY-UHFFFAOYSA-N 474.630 6.193 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccc(COc3ccc(Br)cc3)cc2)cc1C 409179379 QUPJGQNWNYHPLN-UHFFFAOYSA-N 453.332 5.685 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409191429 HDHKZAAQFCYUAI-MBNTZHJCSA-N 466.784 6.521 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCc1cccc2ccccc12 409336294 NJQNXEPCVFNGFK-UHFFFAOYSA-N 496.632 7.464 0 40 JKAB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409359586 KHVHQMURGPUIFO-UHFFFAOYSA-N 452.580 5.272 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(C)C)cc3)c(C)c2)cc1 409383546 ZSTVGXJRZGSSFZ-UHFFFAOYSA-N 452.576 5.245 0 40 JKAB COc1cccc(-c2cc(-c3cc(C)ccc3OCC(=O)O)nn2Cc2ccccc2)c1OC 585264801 NVFQYUKSRLGCLA-UHFFFAOYSA-N 458.514 5.054 0 40 JKAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1c(Cl)cccc1Cl 643567115 RIWOHDOMAPRKJJ-HXUWFJFHSA-N 463.405 5.405 0 40 JKAB COc1ccc(-c2nc(-c3cc(Cc4ccccc4)ccc3O)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547205846 YORPQWNDUKNYEA-UHFFFAOYSA-N 480.520 5.683 0 40 JKAB biogenic CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H](Cc3cccc(-c4cnc5ccc(Cl)cn45)n3)[C@H]2C1 2037845424 DHBQIUAMNVDZNO-BBTUJRGHSA-N 467.013 5.875 0 40 JKAB COc1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 729671 HVQLGOJIRJEMHG-XZOQPEGZSA-N 458.341 5.855 0 40 JKAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1)Nc1cccc(Cl)c1 786801 SGFMJGFHGVUWTI-UHFFFAOYSA-N 467.957 5.403 0 40 JKAB Cc1ccc(C)c(NC(=S)N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 836779 ULGCRFSDTFBMJN-MRXNPFEDSA-N 465.233 5.370 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C)n2Cc2ccccc2)cc1 916423 RGCCBCQBCQPJAR-UHFFFAOYSA-N 472.614 5.507 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)c1C 1104234 QRWLKJQXOFUYCL-UHFFFAOYSA-N 490.669 5.816 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3cc(C)cc(C)c3)nc2c1 1106237 VPUAAPMOZXFSMJ-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327713 FEHLFBCDTNWFKS-UHFFFAOYSA-N 490.003 6.165 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 1331819 YXQDYVYAISHHLC-AREMUKBSSA-N 458.558 5.521 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)c1ccccn1 1339085 ZPGQCURFKMYXOB-QHCPKHFHSA-N 468.022 5.629 0 40 JKAB C[C@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)c5ccc6c(c5)OCCO6)nnc4c23)C1 1339697 MSBGSKSYXLQVFD-ZDUSSCGKSA-N 492.626 5.087 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)nnc1-c1cccs1 1342505 GDESBDJLIQTYQR-UHFFFAOYSA-N 477.615 5.318 0 40 JKAB Cc1nc(C)c(C(=O)N(c2cccc(C)c2C)[C@H](C(=O)NCc2ccco2)c2ccccc2)s1 1365016 MQUGEYXDLLGQCG-DEOSSOPVSA-N 473.598 5.674 0 40 JKAB Cc1c(N2C(=O)CS[C@H]2c2cccc(Oc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 1661635 NXACTPXYFBRHGY-SANMLTNESA-N 457.555 5.055 0 40 JKAB O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12 1795855 KZQPMYPTQOXHCZ-UHFFFAOYSA-N 485.326 6.777 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cc(Cl)ccc1Cl 2082893 VYYBWBTYTGUZSS-UHFFFAOYSA-N 471.369 5.678 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNCc1ccccc1 2083394 KCUNRRRNZPJVQM-NDEPHWFRSA-N 460.621 6.743 0 40 JKAB Cc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c(-c2ccccc2)c1C(=O)O 2197114 FLJFZKOURMBWOB-UHFFFAOYSA-N 489.597 5.206 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)c1C 2208105 XDLJRJVEEPWHFS-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 2241243 AMOJZRQWEJGINP-UHFFFAOYSA-N 475.788 6.265 0 40 JKAB CSc1nc(NCCc2ccccc2)c2sc3nc(C)c4c(c3c2n1)CC(C)(C)OC4 2251682 SZNANDVDXDRTGI-UHFFFAOYSA-N 450.633 5.776 0 40 JKAB Cc1cc(NC(=O)c2c(N)n(-c3ccc(Cl)cc3)c3nc4ccccc4nc23)n(-c2ccccc2)n1 2329276 XCMWPUVIIQGEJW-UHFFFAOYSA-N 493.958 5.556 0 40 JKAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1 2373688 HZMRYWSHYKDEHL-OOWIMERYSA-N 456.954 6.937 0 40 JKAB CCc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1 2693323 KATIOZHPCJZGDH-UHFFFAOYSA-N 457.559 5.033 0 40 JKAB Cc1cccc(N2CCN(c3c(C(=O)c4ccccc4)cnc4cc5c(cc34)OCCO5)CC2)c1C 2693619 FDDUVSVMUDBEMZ-UHFFFAOYSA-N 479.580 5.180 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2cn(Cc3ccc(Cl)cc3)c3ccc(F)cc3c2=O)cc1 2694410 KUHLDFZQJAFDSI-UHFFFAOYSA-N 469.965 5.799 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cc(-c2cccs2)nc2ccccc12 3235337 LBVZUHGIBBPFTC-UHFFFAOYSA-N 481.543 7.225 0 40 JKAB O=C(CCc1nc2ccccc2s1)O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 3263592 QBYQSCAXAGAROP-QHCPKHFHSA-N 485.392 6.459 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1cccnc1Cl 3283326 HAPOTLDBZAKFAV-UHFFFAOYSA-N 452.297 5.399 0 40 JKAB COc1ccc(-c2nnc(SCc3ccc(Br)cc3F)n2CCc2ccccc2)cc1 3294183 XZPIXRCHPRALDE-UHFFFAOYSA-N 498.421 6.390 0 40 JKAB O=C(OCc1csc(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 3307499 NCIYULJNYMCRJO-UHFFFAOYSA-N 490.606 5.309 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1 3347247 CTVSRSDFAPGAKH-UHFFFAOYSA-N 494.016 5.704 0 40 JKAB COc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(Br)cc1Br 3349178 PDAAJDSQLRIONR-UHFFFAOYSA-N 493.151 5.169 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2cc3c(C)nn(Cc4ccc(C)cc4)c3s2)c1C 3380155 CSBXFDADJWSJQA-GOSISDBHSA-N 493.629 5.428 0 40 JKAB Cc1cccc(C)c1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2c1N 6443431 DRTMXJAZLLAXGN-UHFFFAOYSA-N 484.024 7.735 0 40 JKAB Cc1ccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)oc2c1C 8612386 LLKOSFOXXHOISP-UHFFFAOYSA-N 476.554 5.125 0 40 JKAB CC1=C[C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N2c2ccc(Cl)cc21 8744300 MADIIQGSOCQSKO-MYGLTJDJSA-N 483.395 5.389 0 40 JKAB Cc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c(C)c1 8755836 NVZCVCUYDQIZDU-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c(Cl)c(C)c2cc1Cl 8809408 FCXHHUNSXKSUJD-QGZVFWFLSA-N 478.328 5.409 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccc(Cl)cc1 8817508 IZYASTVBCVBFJY-NRFANRHFSA-N 483.977 5.046 0 40 JKAB Cc1nc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)ccc1I 8899766 OMIPFSQBKQCUCO-UHFFFAOYSA-N 499.563 5.589 0 40 JKAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 9062676 MWLHDVVQWJHEKZ-UHFFFAOYSA-N 466.984 5.587 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)NCCC(C)C)c1 9095175 DQROSPUFSWYHHA-GDLZYMKVSA-N 481.596 5.551 0 40 JKAB COc1cccc(CSc2nc(-c3cccc(F)c3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116416 YXLOCIRRUYDSPJ-UHFFFAOYSA-N 475.545 5.476 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccc(F)cc4)cc3O)nc(N)nc2C(F)(F)F)cc1 9129717 PJTPQNHQYMZKRQ-UHFFFAOYSA-N 485.437 5.844 0 40 JKAB biogenic O=C(CSc1nnc(C(c2ccccc2)c2ccccc2)o1)Nc1ccc(Br)cc1 9199953 WHFKPIRZNWMOEQ-UHFFFAOYSA-N 480.387 5.743 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C(=O)N1CCCCC1 9226722 VLCKULDJMPBBHQ-AWEZNQCLSA-N 465.775 5.135 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)c1ccc(Cl)cc1Cl 9232357 CGKPTGJKGDCFDD-JTQLQIEISA-N 461.128 5.079 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1 9304857 ALDZRQIGGNPLTO-CQSZACIVSA-N 475.412 5.011 0 40 JKAB O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 9308214 ZHLITAZSEXHESR-UHFFFAOYSA-N 477.899 5.278 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CSc2ncc(C(F)(F)F)cc2Cl)cs1 9349528 GVWZVRQAEXHDRD-UHFFFAOYSA-N 473.929 6.196 0 40 JKAB C/C(Cl)=C\CSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 9356765 RBIRPUMNRQSTJJ-NTCAYCPXSA-N 471.051 5.462 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)s2)cc1 9365956 HNNFGSDEJSGZPO-UHFFFAOYSA-N 486.928 5.502 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc5ccccc5c4)cc3)CC2)cc1 9526224 QXXYFORHLHYCJO-UHFFFAOYSA-N 465.553 5.063 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1cc(Cl)ccc1Cl 9536027 MRVMOLIZKRDTMQ-INIZCTEOSA-N 481.380 5.301 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc(C(=O)c2ccccc2)cc1 9543744 HTQKZQVMTURKEF-UHFFFAOYSA-N 453.350 6.600 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1 9585880 VTVNDLDZIDXUPZ-UHFFFAOYSA-N 450.372 6.297 0 40 JKAB O=C(NC1CC1)[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1ccccc1 9646062 MSNLWCQSWPZEPH-OAQYLSRUSA-N 453.011 5.826 0 40 JKAB C[C@@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)CC(=O)N1CCN(c2ccc(F)cc2)CC1 9805912 OYOPYAWLGDMSJT-NRFANRHFSA-N 475.564 5.322 0 40 JKAB CCOC(=O)c1cc(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)ccc1N1CCOCC1 9907813 SVXWIWMKECTDNZ-DHZHZOJOSA-N 494.975 5.574 0 40 JKAB COc1cccc(CNc2nc(NCc3cccc(OC)c3)n(C(=O)/C=C/c3ccc(F)cc3)n2)c1 9948491 ILZDDFRMESXMND-SDNWHVSQSA-N 487.535 5.012 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)c4ccccc4)c2)N3)C1 10059388 WJLIFIVFKCMINO-JPYJTQIMSA-N 460.599 6.547 0 40 JKAB Cc1cccc(CCCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 10110729 NHFKNLOKMHDAKJ-UHFFFAOYSA-N 485.049 5.210 0 40 JKAB Cc1cc(C)c2nc(N(Cc3ccccn3)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1 10218438 BDULEWCIYGPCMS-UHFFFAOYSA-N 479.627 5.095 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)c2)CC1 10276350 ZMISVHYJFDBJNL-GOSISDBHSA-N 477.070 5.549 0 40 JKAB O=C(Nc1ccc(Cl)c2ncsc12)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 10337201 YZBAJJGOBYXYCK-UHFFFAOYSA-N 484.002 5.344 0 40 JKAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(C[C@@H](O)Cn1c3ccc(Cl)cc3c3cc(Cl)ccc31)C2=O 11582544 KHZYQDIAJQXNLP-WEVXLUSXSA-N 473.400 5.274 0 40 JKAB CCN(CC)CCN(C(=O)c1cccc2ccccc12)c1nc2c(OC)ccc(OC)c2s1 12140909 LOTNNLZTFDHOGF-UHFFFAOYSA-N 463.603 5.455 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OCC)c2O[C@@H]3c2ccc(C(=O)OC)cc2)cc1 12196005 QZMAMVBYFZCVKC-RPLLCQBOSA-N 472.541 5.513 0 40 JKAB COc1ccccc1CN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)c1ccccc1C 12494024 RZKOUYZHKOBQGF-UHFFFAOYSA-N 474.944 5.777 0 40 JKAB CCCn1c(-c2ccc(-c3cccc(Cl)c3Cl)o2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 12546230 BFIMWYAOFSXPEX-UHFFFAOYSA-N 495.366 5.578 0 40 JKAB C[C@@H](NC(=O)COC(=O)/C(=C/c1cccs1)c1cccs1)C12CC3CC(CC(C3)C1)C2 12635063 GGSSLGYUABVXQJ-VKQOAGJSSA-N 455.645 5.615 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)C4CCCCC4)c3)cc2)c1 12644704 LSOAZAFGQFIZMV-UHFFFAOYSA-N 478.614 5.993 0 40 JKAB CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N[C@@H](C)c3ccccc3)c(=O)cc21 12660636 UKDWAHQBWMMNNT-JTSKRJEESA-N 460.574 5.119 0 40 JKAB biogenic CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=O)Nc3cccc(Cl)c3)cc2c1 12706634 XYADJIGFYWESRW-UHFFFAOYSA-N 469.029 5.510 0 40 JKAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)Nc1cccc(Br)c1 12801560 KPWCEVGZHNDWJN-ZDUSSCGKSA-N 482.407 5.643 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCC(C(F)(F)F)CC2)c1 12811543 CKQCVUQSKIWFRW-UHFFFAOYSA-N 488.959 5.012 0 40 JKAB CC(C)[C@@H](NC(=O)CCCSc1nc2ccccc2s1)c1ccc2c(c1)OCCCO2 13097403 PPCRNQAZGQWJCV-HSZRJFAPSA-N 456.633 5.843 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl 13112709 RCZQLUHBBDLQMY-UHFFFAOYSA-N 474.985 5.988 0 40 JKAB O=C(COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)N1CCOCC1 13128639 SAHFHWSVAWKLSO-UHFFFAOYSA-N 458.945 5.460 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(Cl)c2)c1 13497961 XIVGCNAMJVIESX-RUZDIDTESA-N 483.033 5.786 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500278 DPUOFJVQXMMIFT-SANMLTNESA-N 486.664 5.328 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(F)cc2)c(OC)c1 13502212 QENVVEOGIIQAFG-SANMLTNESA-N 491.563 5.075 0 40 JKAB Clc1ccccc1CN(Cc1ccccc1)[C@H](c1cccs1)c1nnnn1C1CCCCC1 13564333 ASZPOQBNHQUMCG-RUZDIDTESA-N 478.065 6.685 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 13880147 RDGRDHIEUFEKCR-QHCPKHFHSA-N 457.382 6.020 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1nc(-c2ccc(Br)cc2)cs1 13955868 BIRHYBACLVQUKJ-UHFFFAOYSA-N 463.400 6.733 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 14153859 QVVKSXFTBOFVHL-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB COc1cc(OC)c(C2CCN(C(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)CC2)c(OC)c1 14166638 BBHDATMTWJIQRT-UHFFFAOYSA-N 486.568 5.849 0 40 JKAB O=C(COc1ccccc1C(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1)Nc1ccc(Br)cc1 14235709 VYQUNGRWFLYFIW-YOEHRIQHSA-N 499.327 5.318 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c(F)c1F 14278320 XDYWFJOOIMUSRG-UHFFFAOYSA-N 495.226 6.075 0 40 JKAB CC[C@@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O 14944526 SIEKDDPHAWVLRJ-OIFPXGRLSA-N 498.918 5.611 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1 15088557 SDDKSPZAQFLGEO-HDICACEKSA-N 482.577 5.475 0 40 JKAB COc1ccc(-c2csc3c2NC(=O)C[C@@H]3c2ccc(OCc3ccccc3F)cc2)cc1OC 15106943 MIMGKDYLCVTZEQ-OAQYLSRUSA-N 489.568 6.625 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(-c4ccoc4C)n3Cc3ccccc3)cs2)c1 15517006 VDPHKYHEVHJOKQ-UHFFFAOYSA-N 474.611 6.319 0 40 JKAB COc1ccc(CCN2C(=O)CS[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 15913007 JYXZQVPVUQQQSJ-MUUNZHRXSA-N 485.609 5.373 0 40 JKAB CCc1ccc(C(C)(c2ccc(OC(=O)[C@@H]3C[C@@H]3C)cc2)c2ccc(OC(=O)[C@@H]3C[C@@H]3C)cc2)cc1 16050391 NXQFFRXFDWBLCC-KDOVTMOGSA-N 482.620 6.726 0 40 JKAB Clc1ccc(Sc2c(-c3ccccc3)nc3ccc(Cl)cc3c2-c2ccccc2)cc1 16492442 FMLKVSPVRSYJDM-UHFFFAOYSA-N 458.413 9.027 0 40 JKAB COc1ccc2cc(Br)ccc2c1CC(=O)Nc1nc(-c2ccccc2)cs1 16739519 VHQJXQNBTGHJGL-UHFFFAOYSA-N 453.361 5.916 0 40 JKAB CCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OCCC(C)C)c(OCC)c1 16751933 SZHYBONHMPHBQP-VWLOTQADSA-N 463.574 5.962 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccccc2Cl)cc1C 17249612 GBZHHHSAEHANCU-UHFFFAOYSA-N 452.967 5.313 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 20105015 RLCRPPWVBXJQRS-OAQYLSRUSA-N 488.993 5.254 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(CN2CCc3ccccc32)cc1 20483580 IQBSGAMSVYEKGZ-UHFFFAOYSA-N 454.957 6.947 0 40 JKAB CCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1 20529121 QLOCGRDJXMUDHQ-UHFFFAOYSA-N 458.002 5.076 0 40 JKAB O=C1C[C@@H](c2ccc(Cl)cc2)Cc2nc3nc(SCc4ccc(Br)cc4)nn3cc21 20632623 OAGUHNWCTSPMDJ-HNNXBMFYSA-N 499.821 5.745 0 40 JKAB Cc1cc(C)c(-c2n[nH]c3c2[C@H](c2cccc(Br)c2)N(Cc2ccco2)C3=O)c(O)c1 20868146 BYKRNNMRJUMKMI-QHCPKHFHSA-N 478.346 5.500 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(COC(=O)CCC(=O)c3cc(C)sc3C)cs2)cc1 21238916 PNRSXSCTSMJBNL-UHFFFAOYSA-N 456.589 5.017 0 40 JKAB CN(C(=O)CSc1ccccc1C(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1)C1CCCCC1 22009447 NABANUMRMIHHEX-NRFANRHFSA-N 493.673 5.061 0 40 JKAB CCn1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cc(C(F)(F)F)ccc21 22237014 FZHFNQFNVBWIIU-UHFFFAOYSA-N 497.439 5.021 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)c(Cl)c1)c1ccccc1 22508536 YHVIQTSUWPYYKE-MRXNPFEDSA-N 473.425 6.356 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(OC(C)C)cc2)cc1 22743661 TVEVPTNBKZJOQQ-UHFFFAOYSA-N 486.395 6.804 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)cc1 22744682 JFKJLAGVNRSKDL-UHFFFAOYSA-N 486.645 5.264 0 40 JKAB CCOc1ccc(C(=O)N2CC(=O)Nc3cc(Cl)ccc3[C@H]2c2ccccc2)cc1OCC 28047966 DQSSJYWQCCBXJG-RUZDIDTESA-N 464.949 5.321 0 40 JKAB CC(C)c1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1 31903613 MCEYHMCJLALNKH-ZJSXRUAMSA-N 487.575 5.259 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccc(OC(C)C)cc4)ccc3o2)cc1Br 32115710 UNCHRBKBUULACW-UHFFFAOYSA-N 481.346 6.305 0 40 JKAB COc1ccc(-c2nnc(SCc3nccn3Cc3ccccc3)n2-c2ccccc2)cc1 32778936 FRCRAPCMFQXUMB-UHFFFAOYSA-N 453.571 5.480 0 40 JKAB Cc1sc2nc(CN3CCOCC3)nc(NC[C@@H](C)c3nc4ccccc4n3C(F)F)c2c1C 32869687 GSEIJCRVHXRELJ-CQSZACIVSA-N 486.592 5.101 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3s2)cc1 33000502 BVIRDXUOKVXMAD-UHFFFAOYSA-N 498.029 6.006 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(Cl)cc3)CC2=O)cc1 33320846 IZZXLDZSOGXZDE-NZQKXSOJSA-N 490.003 5.213 0 40 JKAB Cc1ccc(Cl)cc1NCc1ccc(OCC(=O)Nc2ccccc2Cl)c(Br)c1 34720330 VLFLQMGGDXRTNP-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB CCCOc1cc(Br)c(/C=C2\C(=O)N(c3ccccc3)C(=S)N=C2O)cc1OCC 34857170 NGLNJHDAEMUNIJ-WJDWOHSUSA-N 489.391 5.308 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2Cl)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1 35646486 SRBCHHGOSQXVJO-ZDLGFXPLSA-N 494.197 6.908 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)cc1 36808988 URBDWSBDLHSCTG-UHFFFAOYSA-N 486.641 5.913 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1C 38536852 FJRMSGYQNFLUDL-UHFFFAOYSA-N 471.888 5.668 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(OCCSc4ccccc4)cc3)ccc21 44904707 JYDCIWWITKOONB-UHFFFAOYSA-N 466.606 7.238 0 40 JKAB CCOc1ccccc1NC(=O)c1cn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cn1 49422120 HDGBCODCRGQHQM-UHFFFAOYSA-N 474.948 5.488 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3\N=C(c4ccc(Cl)cc4Cl)OC3=O)cc2OC)cc1 59194621 QJXNTUSOWGYCTH-JAIQZWGSSA-N 498.318 5.574 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Cl)ccc2o/c1=N\c1ccc(C(F)(F)F)cc1 67293000 VDOLYKDMJWBFIO-DRDSEJSMSA-N 450.844 5.246 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc(Cl)cc2[C@H](O)c2ccccc2)c(Br)c1 72230063 RYLUCKLILHZVMJ-JOCHJYFZSA-N 474.782 5.819 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2ccc(Br)cc2F)S1 96117175 CISDJWDCWFQQOV-LRDDRELGSA-N 454.365 5.094 0 40 JKAB COC(=O)c1ccc(COc2ccc(/C=C3/N=C(C45CC6CC(CC(C6)C4)C5)OC3=O)cc2)cc1 96398819 FDAKMUHGAIRAMY-DHRITJCHSA-N 471.553 5.565 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccc(Cl)cc1 100032668 FVPFNADCVYTUNI-KHVXQDHOSA-N 491.975 5.600 0 40 JKAB CC[C@@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)NC1CCCCC1 100156228 LBTBSRAMPLSCLN-NYMACZPPSA-N 451.950 5.071 0 40 JKAB COc1cc(OC)c([C@@H]2C3=C(O)C[C@H](c4ccc(O)cc4)CC3=Nc3onc(C)c32)cc1OC 102726596 DDIRAZDKXCUYPC-MYYSRTQBSA-N 462.502 5.322 0 40 JKAB Cc1ccc(C)c(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccc(Br)cc4[C@H]3C2)c1 102763783 SCMBRGBBTHJBKM-VWNXMTODSA-N 451.339 6.447 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc(Cl)c1O 106732558 VUYRABGAXSRIMJ-SXGWCWSVSA-N 468.756 5.443 0 40 JKAB O=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1Cc1c(F)cccc1Cl 106736891 RUMZKGDNJMZRCK-CHHVJCJISA-N 489.693 5.026 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 216411589 LYYAMVRBXLSFAQ-SFHVURJKSA-N 487.021 5.196 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 222550216 YHMLVVYDKUFTTQ-RUZDIDTESA-N 451.010 5.758 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 222565810 RFIUZKKRMBHXPJ-AUSIDOKSSA-N 461.071 5.338 0 40 JKAB CC[C@H](NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1)c1ccc(OC)c(C)c1 222776725 STYXIOWPLKSACE-QFIPXVFZSA-N 490.691 5.027 0 40 JKAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223117205 NYLNSNJXJZPVTL-DHIUTWEWSA-N 497.488 5.684 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223221407 YSMPQQLPHAEADJ-HXUWFJFHSA-N 457.058 5.904 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(F)cccc1Cl 223256666 WDZPHGLXTVAGOD-CABCVRRESA-N 483.809 5.116 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c2ccccc2O1 223257429 WQUSUEXZQQZMPZ-JOCHJYFZSA-N 491.053 5.327 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccccc1Cl)c1ccccc1 223413656 OHKWUARGYXGUDE-RUZDIDTESA-N 469.412 6.180 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)cc1 223456288 PDIRYAFTRCUIOL-BJKOFHAPSA-N 458.612 5.702 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 223741121 PHTCPWCTLPUKLJ-LXFBAYGMSA-N 490.619 5.376 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)OC)o2)cc1 223842263 DWBOSXVZBCHSOD-FTJBHMTQSA-N 499.592 5.704 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C2CCCC2)N1c1ccc(N2CCOCC2)cc1 223928236 DIJXYWJWEWRUJM-CLJLJLNGSA-N 473.646 5.012 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223932067 LLAAPIWALAFYQZ-MRXNPFEDSA-N 463.405 5.021 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Cl 223945546 NIKIQQGODHHGNS-OAQYLSRUSA-N 481.420 5.105 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3Cl)ccc2Cl)c1C 223962804 IXLXYCPWBOCEJQ-UHFFFAOYSA-N 493.412 5.220 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1C 224064622 GCRZBBKBATXBLY-MHZLTWQESA-N 472.629 5.157 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)c1 224255298 UDXPRENEDGKGGF-DQEYMECFSA-N 469.566 5.614 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1C 224282127 ANZDMTXJNJLHLV-DQEYMECFSA-N 494.447 7.442 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 224327664 OMRLJCWIGVMWAA-LOSJGSFVSA-N 481.650 6.222 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224346579 ZTEPATKBRIDBOZ-VMPREFPWSA-N 474.633 6.765 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 224377488 AWOXJIDRGGKTIH-UIOOFZCWSA-N 482.609 5.871 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)c1 224523561 HKWSAQYGYUNKLF-DQEYMECFSA-N 455.587 5.070 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2C)o1 224583342 FNGGGBBSKWFTQL-DQEYMECFSA-N 476.001 6.489 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1cc(C)cc(C)c1C 224610684 LGBKSKXDWFKUMG-UHFFFAOYSA-N 491.937 7.514 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 224808939 ACXHIPYENMGCNP-OAQYLSRUSA-N 469.840 5.769 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)c1 224815665 FHOGGPBPZUIUIK-IZZNHLLZSA-N 486.597 5.075 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224943234 NIUKRBFWUPCLMT-HSZRJFAPSA-N 461.071 5.444 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 225005886 XAMPFCAZLHUNFV-XMMPIXPASA-N 473.082 6.079 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(C)c1 225055675 ALBUNWXPFOHRQM-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225213403 QDSVPCRLQDYFPA-HOTGVXAUSA-N 485.452 5.698 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 225219273 XIIPXQDDLIQUIQ-QHCPKHFHSA-N 493.500 6.342 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n(-c2ccccc2)c1C 225358806 FNRKQSMSBHTMBB-WDYNHAJCSA-N 496.680 6.762 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1 225546394 IAGSNJCRLWXBEA-KAYWLYCHSA-N 487.673 5.562 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 225558048 LXVKGLAZLBLALW-AUSIDOKSSA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 225668809 OYZROSLSHPKVIQ-HRAATJIYSA-N 467.462 5.808 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 225720432 BHJDKCYMGADTAE-OPAMFIHVSA-N 499.479 6.088 0 40 JKAB CC(C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c2ccccc12 225780516 MGCCMWIGRIZIGB-UHFFFAOYSA-N 458.385 6.621 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NC3(c4ccccn4)CCCC3)c2)cc1 225865755 WTTGVPZHBLSYBR-UHFFFAOYSA-N 457.643 6.366 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225972418 NDBATJDIOIFUIO-QZTJIDSGSA-N 491.627 5.776 0 40 JKAB Cc1cccc(CN(CC(=O)NCc2cccc3ccccc23)S(=O)(=O)c2ccc(Cl)cc2)c1 226019057 VBQDHLHPCVZRNT-UHFFFAOYSA-N 493.028 5.309 0 40 JKAB Cc1c(C=O)c2ccccc2n1C(=O)c1ccc(-c2ccc(Br)cc2Br)o1 226765160 HMGKJYPVPBNSLJ-UHFFFAOYSA-N 487.147 6.236 0 40 JKAB O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1OCc1cccc(Cl)c1 257215328 CPPSHYCIKMGERS-UHFFFAOYSA-N 469.868 5.057 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@@H](c4n[nH]cc4-c4ccc(Cl)cc4)C3)CCOCC2)cc1 257255320 KHARKOSGXQFYJX-OAQYLSRUSA-N 464.009 5.493 0 40 JKAB Cc1nc2ccc(C(=O)N3CCC[C@H]3c3cccc(-c4cccc(C(F)(F)F)c4)n3)cc2[nH]1 257258804 KVPMTZQKCBRGQK-QHCPKHFHSA-N 450.464 5.929 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(C(C)(C)C)ccc2OCC(=O)O)C1 257326109 WVVZTFMKDQFSMI-ZEVJAHDQSA-N 473.997 5.589 0 40 JKAB CC(=O)N[C@H]1C[C@@H](c2ccccc2)O[C@@H](c2ccc(-c3ccccc3C(=O)O)cc2OCC(C)C)C1 257328516 XFZOORDDSZYJDN-MYELJEHHSA-N 487.596 6.184 0 40 JKAB COc1cc(C(=O)Nc2cccc(Cl)c2Cl)cc(Cl)c1OCc1ccc(C)cc1 408555902 ZQWDKWDCPLLMOM-UHFFFAOYSA-N 450.749 6.795 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 408596062 PCJJGOFZCOQITE-UHFFFAOYSA-N 473.385 5.585 0 40 JKAB Clc1ccc(NCc2ccc(OCc3ccccc3Cl)c(Br)c2)c(Cl)c1 408606623 JHQLPERHGYRPAP-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(CN(c4ccccc4)S(C)(=O)=O)cc3)ccc21 408626809 XMXDZNSCDIGVFZ-UHFFFAOYSA-N 497.620 6.033 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc(Cl)c(Cl)c1 408643893 CPHVSKXCLGDHGV-UHFFFAOYSA-N 451.309 6.004 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cc(Cl)ccc3C)n2)cc1 408696266 YZDVUSMJKOMYTE-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(C)ccc3C)n2)c1 408698594 OJAQYNYLKFCSGR-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c2ccccc2)cc1 408920640 LHXUFHHBPOFLLE-NHFJDJAPSA-N 484.577 5.675 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4F)cc3)C(=O)O2)cc1 409003990 NHQBIRFDCORPRH-ULJHMMPZSA-N 459.473 5.568 0 40 JKAB COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccc(F)cc1 409082808 SXZLKYXHBZAWNW-STZFKDTASA-N 454.567 5.146 0 40 JKAB Clc1ccc(-n2c(Cc3ccccc3)nnc2SCCOc2ccccc2Cl)cc1 409105278 MBXLUVKGYNDZSZ-UHFFFAOYSA-N 456.398 6.336 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(F)cc4)o3)C2=O)cc1 409106611 OFRSYIAOZRDMSV-FYJGNVAPSA-N 466.490 5.159 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C1=O 409128071 DNYCAQJBFYSNJK-FYJGNVAPSA-N 488.392 6.408 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1 409149251 ZTMKPJNBKCFVKL-UHFFFAOYSA-N 471.453 6.557 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(Br)cc1OC 409149444 GJCIVAHCLXLIHW-GOSISDBHSA-N 484.799 5.317 0 40 JKAB CCCN1C(=O)N/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 409227121 OZCCHIWDXNGDAJ-KGENOOAVSA-N 465.347 5.484 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)c(C)c1 409233798 XKMFEILPJKLLBP-CIAFOILYSA-N 467.930 5.932 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C1=O 409234794 YFQLQAANKHQEHH-CPNJWEJPSA-N 462.365 5.101 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409255943 MMRAIDRHUGQFAO-UHFFFAOYSA-N 454.954 5.685 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccc(C)c(Cl)c2)cc1 409319883 NEIDPFTUHHRWNN-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1cc2ccccc2o1 409357562 JANMEPFDZOZQOH-UHFFFAOYSA-N 475.599 5.874 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 409358877 HLVSAFQZNCAHQR-UHFFFAOYSA-N 465.019 5.563 0 40 JKAB Cc1ccc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 409410338 VJMRYXMZIQWUHN-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 409410735 PBGZKESPWOPMAP-UHFFFAOYSA-N 471.022 5.607 0 40 JKAB Brc1ccc2c(c1)C[C@@H]1c3ccc(Br)cc3O[C@@H](c3ccccc3)N21 504689135 HACUEQQWPJQVLD-CTNGQTDRSA-N 457.165 6.407 0 40 JKAB Cc1ccc(CN(CCC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(C(C)C)cc2)O3)cc1 585267110 JJWUHIUDNUQNPM-HKBQPEDESA-N 485.624 6.172 0 40 JKAB COc1ccc([C@H](NC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C(C)C)cc1OC 604418644 SKSHICUPVLYJRJ-WZONZLPQSA-N 453.608 5.600 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(Cc2ccc(C(F)(F)F)cc2)Cc2cc(C(=O)O)ccc21 643583046 JQFPUNAWZAGZEJ-UHFFFAOYSA-N 490.566 6.359 0 40 JKAB O=C1C[C@@H]2CCN(C(=O)Nc3cccs3)C[C@@H]2CCOc2ccc(C(F)(F)F)cc2N1 1534646391 IYDXGXGDZMTUCL-KBPBESRZSA-N 453.486 5.048 0 40 JKAB Cc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c3ccccc3n2)c1 670557 CVBZHCMKVKNHKL-MRXNPFEDSA-N 455.583 5.748 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)c(Cl)c3N2)cc1 867069 MTSYHSDIWBWCBE-MSOLQXFVSA-N 462.903 5.478 0 40 JKAB CCn1c(CNc2ccccc2Cl)nnc1S[C@@H](C)C(=O)Nc1cccc2ccccc12 900373 RSSUFPVVQWGICK-INIZCTEOSA-N 466.010 5.836 0 40 JKAB COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(Cl)c(Cl)c2)cc1 1084908 PMDDGHJHKVRDPS-DEOSSOPVSA-N 451.353 6.271 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2ccc(SC)cc2)N2CCOCC2)cc1 1236161 NFQXBCXHSTZPGF-XMMPIXPASA-N 482.671 5.769 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C 1325935 ZGUFGJSQCKAGRG-QHCPKHFHSA-N 462.663 5.137 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1 1331760 JLQGWLJGBNBGAQ-MHZLTWQESA-N 472.585 5.829 0 40 JKAB CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)c4ccc(Cl)cc4)o3)cs2)cc1 1332930 DLZPPXXKQXQOPX-UHFFFAOYSA-N 487.006 5.888 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(=O)O)n3C3CCCCC3)cc12 1352279 JXFNOIFERLORFT-UHFFFAOYSA-N 453.593 5.336 0 40 JKAB CC(=O)N1CCc2cc(-c3csc(NC(=O)c4cc5c(C)nn(-c6ccccc6)c5s4)n3)ccc21 1365646 FBDJDDPWIJZYKD-UHFFFAOYSA-N 499.621 5.680 0 40 JKAB O=C(c1cccnc1Sc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ccccc2)CC1 1388817 JOGPIGWCDBRGGY-UHFFFAOYSA-N 478.927 5.262 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cccc(C(=O)Nc2ccc(Cl)cc2Cl)n1 1500081 GOZRSTFAMVWHLI-UHFFFAOYSA-N 455.128 6.200 0 40 JKAB O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1cccc(Br)c1 1510699 JDTRZDKWTIIDSB-UHFFFAOYSA-N 485.144 5.430 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCC3 1764322 ZGHWOUNFKFWLBI-UHFFFAOYSA-N 467.015 5.873 0 40 JKAB CC(C)(C)c1ccc(Oc2coc3cc(OC(=O)c4ccc(Br)cc4)ccc3c2=O)cc1 1807452 RBVKRQFKIAHCFT-UHFFFAOYSA-N 493.353 6.865 0 40 JKAB CCCCCOC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1904891 XGLDPWVBMFXNJY-UHFFFAOYSA-N 468.855 6.244 0 40 JKAB O=C(COc1ccc(-c2ccccc2)cc1)Nc1nc(-c2ccc(Br)cc2)cs1 1904898 MBUALZLKEKNWRW-UHFFFAOYSA-N 465.372 6.257 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1cc(C)ccc1C(C)C 1935443 AFPMTCNPUFTDJD-UHFFFAOYSA-N 472.006 6.695 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(-c4nnc(-c5ccccc5)o4)c(N)c23)cc1 2060639 CQTPPRAHFRQMEZ-UHFFFAOYSA-N 476.561 6.938 0 40 JKAB CCOC(=O)C1=C(C)N(Cc2ccccc2)C(C)=C(C(=O)OCC)C1c1ccc(Cl)cc1 2069435 IKEWCMYLXDPLGD-UHFFFAOYSA-N 453.966 5.614 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C1=O 2099853 NGSMAGCFGAZXBJ-XHPQRKPJSA-N 464.590 7.256 0 40 JKAB CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C3CCCCCCC3)CC(=O)N21 2111556 FFTOQYCMHLSYDU-ABYGYWHVSA-N 485.628 5.364 0 40 JKAB biogenic CC[C@@H](Oc1ccccc1)C(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 2154330 FNFSMWHMWKQJMH-HHHXNRCGSA-N 492.531 6.076 0 40 JKAB Cc1cc(C)cc(OCC(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 2236216 PKLIRONJMKNZFB-UHFFFAOYSA-N 467.319 5.597 0 40 JKAB CC(C)CO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2384157 ONVCWDWTUOKPNJ-UVMMSNCQSA-N 464.590 7.263 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3 2391849 COLOTLTUOUKLHC-UHFFFAOYSA-N 495.626 5.026 0 40 JKAB CSc1nc(NCc2ccccc2)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 2450086 RTCGUZXWQRIGLB-UHFFFAOYSA-N 478.687 6.623 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCC(c4nc5ccccc5o4)CC3)cc12 2633352 REFQVGHVANPEQH-UHFFFAOYSA-N 476.989 6.210 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc2cc(C)c3ccccc3n12)c1ccccc1 2648961 SYAZSWYFRPNZGC-VWLOTQADSA-N 468.582 5.980 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccccc1-c1ccccc1 2652595 VZONFLLLSRCAGH-UHFFFAOYSA-N 462.505 5.411 0 40 JKAB CC(=C(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl)N(C)C 3049070 UQEYCHXTHSKCKL-UHFFFAOYSA-N 461.176 5.713 0 40 JKAB O=C(Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(F)cc2)c1)c1ccc(F)c(F)c1 3143952 WOIWBBFWTKUBFK-UHFFFAOYSA-N 453.391 7.080 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2OC[C@H]2CCCO2)sc2c1CCCC2 3195998 QJKHRAOKBIGERO-OAHLLOKOSA-N 453.564 5.048 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1cc(Cl)ccc1Cl 3220379 WVOORNUMGRTRLR-UHFFFAOYSA-N 459.358 5.624 0 40 JKAB O=C(COc1ncnc2scc(-c3ccccc3)c12)Nc1cc(C(F)(F)F)ccc1Cl 3285491 QNEBPUCVRLECOA-UHFFFAOYSA-N 463.868 6.048 0 40 JKAB COc1cc(C(=O)OCc2cccc(C(F)(F)F)c2)ccc1OCc1ccc(Cl)cc1Cl 3294224 YGABJPLKMZETHX-UHFFFAOYSA-N 485.285 6.957 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3c(s2)CCCC3)c1 3321059 XHTFMNXHPFQEMK-UHFFFAOYSA-N 476.023 5.143 0 40 JKAB Cc1cc(Br)c(NC(=O)CNc2ccccc2Cc2ccccc2)c(Br)c1 3325019 FNCFLPMMAZPZRQ-UHFFFAOYSA-N 488.223 6.161 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 3364162 BKHXKSBWWRNDKT-UHFFFAOYSA-N 478.961 5.090 0 40 JKAB COc1cc(OC)c(C(=O)OCC(=O)c2cc(C)n(CCc3ccc(Cl)cc3)c2C)cc1OC 3371082 WBLYBABIOYXSBS-UHFFFAOYSA-N 485.964 5.067 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)cc1 3414137 HYKQBBKXFHIXBA-UHFFFAOYSA-N 474.561 5.260 0 40 JKAB Cc1ccc(-c2cc(NC(=O)COC(=O)c3cc4c(s3)CCCCC4)n(-c3ccccc3)n2)cc1 3438649 NSUVDUVMZVWRIQ-UHFFFAOYSA-N 485.609 5.974 0 40 JKAB Brc1ccc([C@@H]2C[C@@H](c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1 3642328 DWJXAPPONFZEJG-GOTSBHOMSA-N 461.363 5.766 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@]2(Nc3sc4c(c3C(=O)N2c2ccccc2)CC[C@H](C)C4)S1 3672047 GVZKHAHECVZDFS-YHAMSUFESA-N 488.638 5.712 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(NC(=O)c3ccco3)ccc2C)nc2ccccc2c1=O 4399655 UCJLUCRTWXFSPR-UHFFFAOYSA-N 490.585 5.081 0 40 JKAB O=C(Nc1cccc(Cl)c1)OC[C@@H](CN1CCCCC1)OC(=O)Nc1cccc(Cl)c1 4803256 REARRABFLTYFOA-HXUWFJFHSA-N 466.365 5.645 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)C(=O)Nc1cccc2ccccc12 6177202 LWNQNBBKJHAOSP-SFHVURJKSA-N 466.566 5.912 0 40 JKAB CCCC[C@@H](C(=O)Nc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 6481421 FBJNDYIVOXUPPA-MJSQZNGASA-N 464.565 5.076 0 40 JKAB O=C(CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)c1ccccc1 8397436 JYPLXCXXWWPRET-UHFFFAOYSA-N 451.345 5.123 0 40 JKAB COc1ccccc1OCCCCn1c([C@@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21 8606482 QSTVKKQPXAJSMA-HXUWFJFHSA-N 490.003 6.078 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)Nc1ccccc1C(F)(F)F 8609129 VVSFWNXHHAASDK-UHFFFAOYSA-N 475.829 5.514 0 40 JKAB O=C(OCc1cc(=O)n2ccsc2n1)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CCC2 8632624 FRABNRFDTQJOMN-DTQAZKPQSA-N 469.522 5.131 0 40 JKAB CC[C@](C)(NC(=O)c1ccccn1)C(=O)N[C@@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C 8751026 YQCVBBBVRGSOFD-PRYPTUMTSA-N 462.421 5.531 0 40 JKAB C[C@H](CCc1ccccc1)Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12 8756792 GEENLIAVCUEART-QGZVFWFLSA-N 492.004 5.197 0 40 JKAB Brc1cc(Br)c2nc(-c3ccc(Oc4ccccc4)cc3)ccc2c1 8762622 DWDFIAATKYFNCA-UHFFFAOYSA-N 455.149 7.219 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nc(-c2ccc(F)cc2)cs1 8824763 HEKVHPFKVAEHHE-UHFFFAOYSA-N 486.512 5.724 0 40 JKAB COc1cc(C(=O)N[C@@H](C)c2nc3ccccc3n2Cc2c(F)cccc2Cl)cc(OC)c1OC 8828230 CHXRHOOLAYWRRW-HNNXBMFYSA-N 497.954 5.394 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1Cl 8832597 SFOUEKHIRAAZRG-UHFFFAOYSA-N 469.994 5.015 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)c1 8835242 SDAYXFVSSJTQKV-UHFFFAOYSA-N 480.977 5.705 0 40 JKAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)ccc2C)cc1 8836432 XZFNSHFFSPYRHF-UHFFFAOYSA-N 454.939 5.145 0 40 JKAB Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)cc1Cl 8838231 OXPPGZLGDUGRHN-ZUQPMPHSSA-N 463.408 7.591 0 40 JKAB CCN(CC)CC(=O)N1N=C(c2ccco2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 8867307 HGENVHOJUWMFOK-VWLOTQADSA-N 467.573 5.152 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3c(C)cccc3C)CC2=O)cc1 8871527 GAKBDGIOOZJSKY-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)cc1 8900464 MAMCZKHYTVFCFP-HXUWFJFHSA-N 499.659 6.415 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(Br)cc3)c3ccccc32)c(C)c1 8927806 FVUWJJVMGCAJQJ-VWLOTQADSA-N 464.359 5.073 0 40 JKAB Cc1ccccc1-n1c(C)nnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9111819 GYIANFYFZDFFJZ-LJQANCHMSA-N 479.656 5.477 0 40 JKAB CCOc1cc([C@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2Cc2ccc(F)cc2)ccc1O 9124320 LOHMXNRJNOJPGM-SANMLTNESA-N 487.531 5.388 0 40 JKAB COc1ccc(Cc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)cc1 9158945 VNGOSBZASYLEEU-SANMLTNESA-N 470.532 6.163 0 40 JKAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@H](c1ccc(Cl)cc1)N2 9209440 PDANSFPEHRKEIY-PLACYPQZSA-N 494.382 5.187 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)cc1C 9295136 UAYPOXKZXBFWSX-VXKWHMMOSA-N 476.005 5.613 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(OCC)cc2)cc1 9307358 GZHYTRWHVYSGOO-UHFFFAOYSA-N 488.613 5.771 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2ccc(C)cc2)cc1 9309452 LHVYIEACXNPMLS-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@@H]3c2cccc(OC)c2)cc1 9344960 YZIDACLFBLQCFE-CLJLJLNGSA-N 498.608 5.886 0 40 JKAB O=C(Nc1ccc(OCc2nnc(-c3ccccc3Br)o2)cc1)c1ccccc1 9349172 QJNULWLAIPQNEU-UHFFFAOYSA-N 450.292 5.330 0 40 JKAB O=C(NCCn1cc(SCc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccccc1 9391830 SPCNOKBDHLSYPF-UHFFFAOYSA-N 455.410 6.670 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1 9444253 MVCCPWXEVWQLGR-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)o2)cc1C 9480914 OLYFPINIFFPRLI-LJQANCHMSA-N 486.597 5.575 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1 9493986 RRRKGVMFVWDUFQ-UHFFFAOYSA-N 478.545 5.036 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(F)c(F)c2F)n1-c1ccc(C)cc1 9507921 CBERADOLMNYJIB-UHFFFAOYSA-N 484.503 5.399 0 40 JKAB COc1ccc(-c2cn(-c3ccc(F)cc3)c(SCC(=O)Nc3cc(F)ccc3F)n2)cc1OC 9512861 IYIJJFSVGGNRBF-UHFFFAOYSA-N 499.514 5.705 0 40 JKAB Cc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2Cl)c1S(=O)(=O)c1ccccc1 9558975 VKBDTRMSCBAAGE-UHFFFAOYSA-N 497.400 5.071 0 40 JKAB CCN(CC)c1ccc(NC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)c(C)c1 9573665 LJMSBJHNPSZIGF-UHFFFAOYSA-N 472.014 5.776 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(F)cc2)c1C 9834228 ZXKRZFBFGLIPED-UHFFFAOYSA-N 473.529 5.619 0 40 JKAB COc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)Nc4ccc(C)c(C)c4)sc3n2)cc1 9910404 DQPNFEWVAGKCBG-UHFFFAOYSA-N 469.566 6.683 0 40 JKAB C[C@H](NC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1nc2ccccc2n1C(F)F 9910863 UGZCAGSZGOTAHL-HRAATJIYSA-N 496.945 5.823 0 40 JKAB Cc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1NS(=O)(=O)c1ccccc1 10315214 QQNMHIVOKKLLHB-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)cc1F 11916580 IQEYHYVPVMRQAB-UHFFFAOYSA-N 485.446 5.049 0 40 JKAB COc1ccc2c(c1)O[C@@]1(c3ccc(OC)cc3O[C@@H](C)C(=O)O)CCCC[C@@H]1C21CCCCC1 12364886 XGAICFLKIPNUFE-YXLARRHKSA-N 480.601 6.236 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(Cl)c1)Nc1cccnc1Cl 12522988 UJOKESZRWWNCJB-UHFFFAOYSA-N 491.791 5.415 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2cccc(C)c2)c(F)c1 12534279 ZMGBSVZJIOIJOT-UHFFFAOYSA-N 499.571 5.797 0 40 JKAB CC(C)N(C(=O)COC(=O)/C=C/c1cccc2cccnc12)c1ccc(Nc2ccccc2)cc1 12537210 SLNSAKSAKYRAPI-QGOAFFKASA-N 465.553 5.976 0 40 JKAB CCCCCCc1ccc(NC(=S)N[C@H](NC(=O)N(C)C)C(Cl)(Cl)Cl)cc1 12546763 URQUCRKJNMEMAR-OAHLLOKOSA-N 453.867 5.063 0 40 JKAB O=C(/C=C/c1cc(F)cc2c1OCOC2)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 12556688 FDOWBSNJKFNOAR-ISGGHPHESA-N 497.448 5.506 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(Oc2ccccc2)c1 12563208 BQXGTELTEDTZRT-UHFFFAOYSA-N 462.546 5.365 0 40 JKAB COc1ccccc1-n1cc(-c2ccc(Cl)cc2Cl)nc1SCC(=O)c1cccs1 12569735 OYFMBPIOFKGILC-UHFFFAOYSA-N 475.422 6.891 0 40 JKAB O=C(c1oc2ccccc2c1CSC1CCCCC1)N1CCS(=O)(=O)c2ccccc21 12598964 GGSBVBRXKWYGHW-UHFFFAOYSA-N 455.601 5.433 0 40 JKAB O=C(c1ccccc1SCc1cn2ccccc2n1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12628992 CXUVEFXDIJUKEV-LJQANCHMSA-N 484.650 6.256 0 40 JKAB CCCN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)C1=CCCCC1 12636701 ANJHHBQXHZDQHX-UHFFFAOYSA-N 488.701 7.020 0 40 JKAB CCn1c(SCC(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)nnc1-c1ccc(Cl)cc1 12677443 FUPYRYWZLJQEKX-LJQANCHMSA-N 498.077 6.074 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1 12711579 SRVUZVOKQKVKKE-UHFFFAOYSA-N 485.012 6.805 0 40 JKAB Cc1oc2nc(S[C@H](C)C(=O)N3C[C@H](C)C[C@@H](C)C3)nc(NC(=O)c3ccccc3)c2c1C 12753103 ZOXZLVWIZGELOW-IIDMSEBBSA-N 466.607 5.077 0 40 JKAB Cc1nc(-c2ccc(CCNC(=O)CCc3ncc(-c4ccccc4Cl)o3)s2)cs1 12774151 CYDFKSKHOLHQNN-UHFFFAOYSA-N 458.008 5.780 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1OCC 13009754 UUHJYNWDFVBYKJ-UHFFFAOYSA-N 486.576 5.381 0 40 JKAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3cc(Cl)ccc3N3CCCC3)nc2n1 13029108 CPAWAPRVLXDFQL-UHFFFAOYSA-N 493.036 5.539 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1Cl 13032079 HETVHQCCSKASLW-DEOSSOPVSA-N 493.995 5.065 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1cc(C)nc2ccccc12 13068233 OSYUNRCVGACGBS-UHFFFAOYSA-N 480.567 5.305 0 40 JKAB FC(F)(F)c1ccccc1Nc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3 13138389 QJTJDKORKJZODF-UHFFFAOYSA-N 491.991 7.888 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)c1OC 13497834 URKXJSROESTCMX-DEOSSOPVSA-N 498.670 5.198 0 40 JKAB Cc1cccc(C)c1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498132 VTVKAJFYWMCLLZ-SANMLTNESA-N 464.606 5.880 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13501122 FTGGCISFBUTVQQ-XMMPIXPASA-N 462.642 5.614 0 40 JKAB Cc1cccc2cc(CN(Cc3ccccc3)C3(c4nnnn4C4CCCCC4)CCCC3)c(=O)[nH]c12 13501236 OMJMLAOAYDBTED-UHFFFAOYSA-N 496.659 5.800 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3c4ccccc4C[C@H]3C)ccc2Cl)c(C)c1 13672227 DMTZMLWKJZEUSE-QGZVFWFLSA-N 454.979 5.349 0 40 JKAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc(C)c1Br 13683682 UPLDILBWLZVDII-UHFFFAOYSA-N 459.384 5.146 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cc5ccccc5nc4Cl)[C@@H]3C2=O)cc1 13751373 ZQMYTSYIOLXNNG-HJOGWXRNSA-N 469.928 5.248 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nc(COc3ccccc3C)n[nH]2)c2ccccc2)c1 14115653 GNIOUSTYCLWHOJ-XMMPIXPASA-N 458.587 5.781 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 14153271 AGDBXSFUVWHPMH-HHHXNRCGSA-N 486.618 6.457 0 40 JKAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1 14270554 OBTOPFOTCCZMSB-UHFFFAOYSA-N 464.978 5.797 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(OCc2ccccc2)cc1 14271983 ASPPXQGHCMAIOL-UHFFFAOYSA-N 466.562 6.803 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccccc4)c3)C2=O)cc1 15009183 ZHPPVLAJXVPWEP-XQNSMLJCSA-N 474.538 5.553 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 15222584 MJRCEDLKCFAVGE-DMTYEBIYSA-N 475.544 5.287 0 40 JKAB Cc1cc(NC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)ccc1Br 15770908 LLFTWTUSYHRKPL-UHFFFAOYSA-N 462.347 5.254 0 40 JKAB O=C(Nc1ccccc1)[C@@H]1C2CCC(C(=O)Nc3ccccc3)(CC2)[C@@H]1C(=O)Nc1ccccc1 16037338 BIQHFKIBZFVIGF-MXTWYLJDSA-N 467.569 5.325 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)COc1ccc(C(C)C)cc1 16284359 GDSAQNPCWJSVNH-UHFFFAOYSA-N 450.542 6.023 0 40 JKAB O=c1/c(=C/c2ccc(Cl)cc2Cl)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 16478256 XJUZZTCJEMSOCN-PNZYDNNZSA-N 489.427 5.626 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(Cl)c2)c1 16751742 LOQHVPVXWKEISU-OAQYLSRUSA-N 452.293 5.858 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)(C)C)n2Cc2ccco2)c1 16788939 LPWYGOHIULBFJV-UHFFFAOYSA-N 460.603 5.923 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(Cl)cc2)CN1c1ccc(Cl)cc1 16903550 PDOBIAUGNGSWBR-DYESRHJHSA-N 496.394 5.304 0 40 JKAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1cccc(C(F)(F)F)c1 17191240 GQWBYOVFOBZMPX-UHFFFAOYSA-N 460.477 5.099 0 40 JKAB COc1cc(C(=O)N2CCc3cc(-c4csc(C)n4)ccc32)cc(OC)c1Br 18235819 YZWNRPLSDIIWLR-UHFFFAOYSA-N 459.365 5.101 0 40 JKAB Cc1ccc(N2CCN(C[C@H](O)COc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)cc1Cl 19879593 ZCXOWBCLEBDKDJ-DEOSSOPVSA-N 499.438 5.095 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 20109129 WDPLKFPGMABUQX-FQEVSTJZSA-N 477.413 5.456 0 40 JKAB CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 20767228 YXXGQHHGBNMHIJ-UHFFFAOYSA-N 470.978 5.133 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4cccnc4)n3[C@@H]3CCCC[C@@H]3C)n2)cc1OC 21275055 MGBRXMLVFSRRKT-QFBILLFUSA-N 492.605 5.451 0 40 JKAB Cc1ccc(Sc2nc3ccccc3cc2/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1 21596678 DRHBLOKPAAENMH-HZHRSRAPSA-N 456.954 6.692 0 40 JKAB CCOc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4cccc(Cl)c4)nc23)cc1 21663718 YWKNCUIYGGPYDS-UHFFFAOYSA-N 472.932 5.007 0 40 JKAB Clc1ccc(COc2ccccc2CNCCCSc2nnnn2-c2ccccc2)cc1 22108745 HIZHHJLELOSDAB-UHFFFAOYSA-N 466.010 5.167 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1 22277267 WSCTUEOBSZOAPI-UHFFFAOYSA-N 495.000 5.644 0 40 JKAB O=C(NCc1cccc2ccccc12)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 22503624 UUBROGDQKHGALS-UHFFFAOYSA-N 471.582 5.303 0 40 JKAB CC(C)C[C@@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccccc1 22529780 PQLFZAKKLHUDTR-GOSISDBHSA-N 477.841 5.316 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccccc2Cl)cc1 22571279 BOPSKVMDSBSRPN-UHFFFAOYSA-N 462.760 6.671 0 40 JKAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1 22739076 SFEUTCIQNQXTDX-UHFFFAOYSA-N 482.030 6.531 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)s1 23043155 GPOWVDIHNHCCMT-INIZCTEOSA-N 454.621 5.210 0 40 JKAB COc1ccc(C(=O)COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1Br 24522624 AXBKCIGXSBUNPT-UHFFFAOYSA-N 493.313 5.214 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C(=O)N1CCCC1 26114566 JNUQMQUHENNUJQ-UHFFFAOYSA-N 468.600 5.238 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1 27136786 DKOVMELWBHYCDM-SAPNQHFASA-N 453.586 5.424 0 40 JKAB Cc1c(C)n(C)c2ccc(C(=O)Nc3c(Br)cc(F)cc3Br)cc12 27976649 OEBJYPPIQLFLLP-UHFFFAOYSA-N 454.137 5.712 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(CNc3ccccc3C)n2-c2cccc(C)c2C)c1 28047504 KCQVZVRQHSUCHF-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3cccc(OC)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209307 VTPYLIRDIGFPIJ-UHFFFAOYSA-N 494.638 6.076 0 40 JKAB O[C@@H](Cn1c(Cc2ccccc2)nc2ccccc21)Cn1c2c(c3cccc(Cl)c31)CCCC2 28296817 OOVNNLSKRPXZGQ-NRFANRHFSA-N 470.016 6.175 0 40 JKAB COc1ccc(-c2cc3ncn(CC(=O)Nc4ccc(OC(F)F)c(Cl)c4)c(=O)c3s2)cc1 32768161 XXTIVVSVUUQACX-UHFFFAOYSA-N 491.903 5.027 0 40 JKAB Cc1cc(SCC(=O)Nc2ccccc2Cl)nc2ccc(S(=O)(=O)N3CCCCC3)cc12 33087643 MRDTWBYFHGBEMW-UHFFFAOYSA-N 490.050 5.102 0 40 JKAB C(=C1/CCC[C@@H]2C1=NN(c1ccccc1)[C@@H]2c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 33498554 KKHRZOQVNYEPPG-RLCDQECMSA-N 452.510 5.945 0 40 JKAB Cc1ccc(/C=C2\CN(C)CC3=C2N=C2SC=C(c4ccccc4)N2[C@@H]3c2ccc(C)cc2)cc1 34847930 BZAHCLJEYYVCBQ-DSZCBWBRSA-N 475.661 7.045 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@@]21C 38320750 MMDZLOYYVBYGCO-RJVRFGKZSA-N 456.677 8.401 0 40 JKAB FC(F)Oc1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(-c4ccccc4)cc3)=NN21 40487530 WAIBOLVXECTKDZ-LBNVMWSVSA-N 468.503 7.197 0 40 JKAB Cc1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1NC(=O)c1ccccc1 43831863 WFKNFWDBPBCYJK-UHFFFAOYSA-N 482.506 5.014 0 40 JKAB CCOc1ccc(-c2csc3c(=O)n(Cc4cccc(Br)c4)cnc23)cc1OCC 49002886 WTFNEZIKKPVNKZ-UHFFFAOYSA-N 485.403 5.733 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1F 57487548 RDKDVBNETASIMC-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2cccc(C)c2C)nc1 67294759 MVAIYJATFBDAAD-PNHLSOANSA-N 462.347 6.000 0 40 JKAB CC(C)c1ccc([C@H]2C[C@H](c3cc(Br)ccc3OC(F)F)n3nnnc3N2)cc1 72332429 BNNXXLMLYNBKGT-IAGOWNOFSA-N 464.314 5.307 0 40 JKAB CCOc1cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)cc(OCC)c1OCC 96194210 XPPBHGWDPULSRU-UHFFFAOYSA-N 464.547 5.771 0 40 JKAB CC(=O)N(c1nc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cs1)c1c(C)cccc1C 96924523 YHPHUVQROPCQIO-AQTBWJFISA-N 477.611 6.460 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1cc(OC)ccc1OC 102509826 KTKZBYSFGZYERD-MUUNZHRXSA-N 476.617 7.077 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)[C@H](C(=O)c1ccccc1F)[C@H]1OC(=O)c2ccccc21 102916313 OYQRUSYPABDFAO-UGKGYDQZSA-N 486.282 5.051 0 40 JKAB C[C@H]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@@H]1c1ccccc1 104121328 GCOKRXFNFSQDRI-SYBRLPANSA-N 474.647 9.642 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 107694833 UAXXTMDBVJBJQV-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222621256 TVFPMLAFXFGESQ-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 222767035 YMJPWPAVNVQFIH-GOSISDBHSA-N 469.412 5.679 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)NCc1cccc2ccccc12)S(=O)(=O)c1ccccc1 222832954 HKAYIOZHJNQHTR-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc2c(c1)CCCC2 223092320 ZMKPVNLTGNCOMO-VWLOTQADSA-N 489.081 5.028 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F 223195095 DUUSDJMRLAHJRP-IRXDYDNUSA-N 495.458 5.153 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C)cc1 223232673 OJJGQYFIXFVIBI-RBUKOAKNSA-N 459.428 5.022 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 223279863 LDPKRNAVGYCJGH-QHCPKHFHSA-N 457.401 5.633 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)ccc2C)c(C)c1 223428996 ZSCSYUGOHFJVRH-JOCHJYFZSA-N 464.631 5.829 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1C 223435027 KWIMIBYYSBIGFM-HXUWFJFHSA-N 468.594 5.208 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 223589997 NLXLLPHCEJUXSM-INIZCTEOSA-N 453.435 5.088 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223812223 SVLRWTQNHBYIKY-FQEVSTJZSA-N 457.014 5.120 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 223875595 ZOFPGIJURFAQEW-MRXNPFEDSA-N 451.394 5.049 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 223985529 LHNVULNTHDYTPG-HHHXNRCGSA-N 460.618 5.505 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224258387 WWNYRTCRSMEFNV-SANMLTNESA-N 493.047 5.582 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224291771 SUPVPMANKZWLED-RRPNLBNLSA-N 467.642 5.737 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 224329546 YDCZZELMDRDDRN-VWLOTQADSA-N 484.974 5.327 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Br)c2)cc1CSc1ccc(Cl)cc1 224347960 VCGSUKYFTYWVNX-UHFFFAOYSA-N 462.796 6.656 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 224405731 ROKGCKCYQRFVLQ-XMMPIXPASA-N 468.613 5.368 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C(C)C 224492546 YOMXRAHSXUHKRF-FCHUYYIVSA-N 469.452 6.020 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccccc2)N1c1ccc(Oc2ccccc2)cc1 224644733 SRMCIVNYIZTHCJ-VMPREFPWSA-N 488.616 6.842 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 224738734 SRTQTMHPHWIJKY-OAQYLSRUSA-N 469.840 5.769 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COCc3ccccc3)c2)cc1 224753032 PDJDNISUMGTPQG-UHFFFAOYSA-N 461.558 6.011 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 224789651 HYZNPFGGHVHECH-INIZCTEOSA-N 497.850 5.892 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224811909 PPHCZSILURGLCR-RUZDIDTESA-N 479.020 5.192 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 224818425 PAAFVDSJYFUXOS-INIZCTEOSA-N 481.851 6.056 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 224855408 NHAULYPNPADVIV-QHCPKHFHSA-N 472.488 5.612 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1ccco1 224863319 CRVBMPLYWLORDM-RPWUZVMVSA-N 479.005 5.677 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 224893791 LXZYZDAWVZSXCS-HHHXNRCGSA-N 475.032 5.581 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 224929972 BCHDLUQCVICYDE-RUZDIDTESA-N 466.984 5.186 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224942978 RXFUKKCDWIFTRJ-UHFFFAOYSA-N 471.713 6.816 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1cc(Br)ccc1Cl)c1ccccc1 225069549 QVCIBHBPXFVCON-AWEZNQCLSA-N 457.755 5.846 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 225087796 BYUOXBNLOZRZBX-SANMLTNESA-N 497.466 6.009 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 225144137 CBCCZDJWAWMLEJ-OAQYLSRUSA-N 471.041 5.510 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)cc1 225151884 YBFCQKWYOQHWGD-HXUWFJFHSA-N 456.627 5.234 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 225166599 NMPVIOZIZKUUBI-WOJBJXKFSA-N 451.010 5.758 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225310211 RAHATTLDMXZESY-QZTJIDSGSA-N 493.475 6.002 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1C 225353041 ZPWIEUIQKNPABQ-IZLXSDGUSA-N 482.653 6.453 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSc2ccc(Cl)cc2)c1 225473729 DJMOWMJWDHAZLQ-QNGOZBTKSA-N 457.020 5.389 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 225505693 PFTIDPBOWJSFIH-SANMLTNESA-N 481.011 5.578 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)s1 225698292 WALANRTXQFPLFY-RPBOFIJWSA-N 472.639 5.606 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1 225744402 JHAYITSJMVURBF-UUOWRZLLSA-N 477.476 6.211 0 40 JKAB O=C(COc1ccc(F)c(Cl)c1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257206154 BCCAANHYXPPZNR-INIZCTEOSA-N 463.336 5.496 0 40 JKAB Cc1nc2cc(C(=O)N(CCC(=O)O)CCc3cccc(Cl)c3)ccc2n1-c1ccccc1 257211856 CATIIYDNBRFJJT-UHFFFAOYSA-N 461.949 5.147 0 40 JKAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCCn3cc(C)cn3)cc2)CC1 257243014 IFEICPQTFNLLHG-LJAQVGFWSA-N 477.649 5.419 0 40 JKAB CC(C)(Oc1ccc(F)cc1)C(=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257251113 JPLCDJPUTUMJBZ-SFHVURJKSA-N 456.945 5.622 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2cccnc2-c2cncs2)o1 257276038 NSDCEJFXKWEFRM-FQEVSTJZSA-N 460.559 5.160 0 40 JKAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCn3cc(C)cn3)cc2)CC1 257278118 OAWAPCLXHHEKQN-NDEPHWFRSA-N 481.612 5.250 0 40 JKAB O=C(c1cccc(OCCN2CCCC2)c1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257291043 QFILMSQUKRSFHD-RUZDIDTESA-N 477.008 5.249 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2cccc(Cl)c2)cc1 260828853 DKOMPYUHMQIYNE-HXUWFJFHSA-N 497.060 5.600 0 40 JKAB CCCOc1c(Br)cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OCC 408553647 ASCLJCWXDHFGNI-FQEVSTJZSA-N 470.816 6.069 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2ccc(Cl)cc2)cc1OC 408568778 UNSPZKGEQQMYPD-UHFFFAOYSA-N 485.005 5.061 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCc1ccccc1F 408605437 HFJYOGWLDAKHHP-UHFFFAOYSA-N 474.326 5.876 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1cccc(OC(C)C)c1)S(=O)(=O)c1ccccc1 408619146 MLCWWIVECASMQA-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)O[C@H](C)C(=O)c4ccccc4)CC3=O)cc2)cc1C 408637944 OFIOGRCNWMCLGH-IFMALSPDSA-N 457.526 5.263 0 40 JKAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1=O 408661808 OMZOPDMKVZWZAD-JOCHJYFZSA-N 486.568 5.139 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 408672849 XNKDVXYPDRIWDX-UHFFFAOYSA-N 465.336 6.313 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)c1 408686161 SCQMUVDMCNPXGI-RAWLKHAVSA-N 498.582 5.952 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1C(C)C 408695312 RPBIFZBNFUTQST-UHFFFAOYSA-N 495.022 5.074 0 40 JKAB Cc1ccccc1CNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704228 LCPUEPCFRGSYGM-RUZDIDTESA-N 450.991 5.353 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(F)cc4)c(OC)c3)S2)cc1 408775361 GCQDGEGOVVUQHP-RISWYLRJSA-N 464.562 5.575 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4F)c(OC)c3)S2)cc1 408779378 VWLKTESNBZLVPG-ARLGEPFESA-N 499.007 6.229 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 408919010 RPVDFINNRIHAMU-YQORSWRPSA-N 488.292 6.106 0 40 JKAB O=C1N/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1Cc1ccc(Br)cc1 408929889 PIYVYZLKJMSCGQ-WOJGMQOQSA-N 489.778 5.940 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 408977446 DLDMBZCDOPZOID-UHFFFAOYSA-N 497.831 5.519 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 409005488 FDJSIOJANQCPMB-UQQQWYQISA-N 494.012 6.597 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)N1c1ccccc1 409009808 IGGDAOQAEQGZPN-LFVJCYFKSA-N 454.913 6.170 0 40 JKAB COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccc(Cl)cc1Cl 409038082 DMMIHCAIVXTAIQ-MTJSOVHGSA-N 499.419 6.185 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(CC)cc2)cc1 409098147 PRRVPKKPZFFPNF-UHFFFAOYSA-N 458.587 5.626 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 409111420 CFZBAOJZXHZTMA-UHFFFAOYSA-N 485.049 5.916 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCc1cccc(F)c1 409119610 XFMMMNOAENFBQI-UHFFFAOYSA-N 458.371 6.795 0 40 JKAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 409178244 LJMVYJINZCMTBO-UHFFFAOYSA-N 461.008 5.570 0 40 JKAB CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)C1=O 409187650 SWBOWSSJKNFLKG-LZYBPNLTSA-N 483.181 5.457 0 40 JKAB COc1ccc(NCc2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(OC)c2)cc1 409257842 QNYYMHGWWFTLAM-UHFFFAOYSA-N 485.378 5.404 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 409355317 CTYFXYYEKSLPBF-SFHVURJKSA-N 483.852 6.195 0 40 JKAB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 409364413 XACMIBCLXGYFLC-UHFFFAOYSA-N 471.410 5.425 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2Cl)c1 409384040 XJGMNFQFPRIKDH-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB CN(C)c1nc2ccccc2cc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccccc4)coc3c21 524729110 CYMMCVIVUZFLFB-SFHVURJKSA-N 478.504 5.221 0 40 JKAB biogenic Cc1c(C(=O)Nc2ccc(N3CCC(O)CC3)cc2)cccc1-c1ccc(OC(F)(F)F)cc1 643551654 DHWCUVRQMHJIIO-UHFFFAOYSA-N 470.491 5.774 0 40 JKAB CC(C)CC(=O)N1CCCN(C)CCN(C(=O)c2ccc3nc(C(C)C)[nH]c3c2)Cc2ccccc21 643554330 GQLFLYUIAWWZPM-UHFFFAOYSA-N 489.664 5.043 0 40 JKAB COc1cc(C(=S)N2CCCC2)cc(I)c1OCc1ccccc1Cl 686325 GVRFTOMGMKJRDS-UHFFFAOYSA-N 487.790 5.304 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)N[C@@H](C)c2ccccc2)cc1 884009 JJOFPBZDPDEEAN-FQEVSTJZSA-N 471.626 5.483 0 40 JKAB COc1ccc2nc(-c3ccccc3)nc(SCC(=O)Nc3nc4ccccc4s3)c2c1 906259 IXKXJQQXYLXZKA-UHFFFAOYSA-N 458.568 5.646 0 40 JKAB CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 916011 VERGYFOBHHRRBZ-UHFFFAOYSA-N 497.418 5.524 0 40 JKAB COc1ccc(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3c(C)cc(C)cc3C)cc2)cc1Cl 937781 SBSNOBJJKUVIOM-SFHVURJKSA-N 466.965 5.932 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1cc2ccccc2o1 952931 PFWQRTWALYAYKD-UHFFFAOYSA-N 451.500 5.608 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 1336154 WFYBSPFRWZCNAJ-XMMPIXPASA-N 451.567 5.048 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OCc4ccc(Br)cc4)ccc3c2=O)cc1OC 1463871 XYUKHCINAURFHB-UHFFFAOYSA-N 481.342 6.127 0 40 JKAB biogenic CCCCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1810566 BPYCWBRZVXHTAB-GOSISDBHSA-N 468.648 5.393 0 40 JKAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N32)cc1 2094487 TUOMUVBXHBWSIN-FIBWVYCGSA-N 481.640 5.867 0 40 JKAB biogenic CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccc(Cl)cc2)cc1 2128600 KIODGNJCZZNZOG-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB O=C(N[C@H](OC[C@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 2129637 OXYYGWFHYWELQU-QGPMSJSTSA-N 454.225 5.047 0 40 JKAB biogenic CCOc1cc(CNc2cccc3ccccc23)cc(Br)c1OCC(=O)NC(C)(C)C 2177958 PHPJGPBEZMOHSD-UHFFFAOYSA-N 485.422 5.907 0 40 JKAB aggregator Cc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc4c(c3c2)CCCC4)c(C)c1 2184374 HUQLHYAUVKPPBR-UHFFFAOYSA-N 494.012 6.618 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2ccccc2)cc1OC 2218627 OBYZPHMZUUNRQL-VWLOTQADSA-N 489.955 5.560 0 40 JKAB Cc1nc(N)nc(-c2ccc(OCc3ccccc3Cl)cc2O)c1-c1ccc(Cl)cc1 2218634 IUSHGMIBSADQJU-UHFFFAOYSA-N 452.341 6.293 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1cccs1 2255270 XKBNDJNPXFJSNN-LEWJYISDSA-N 482.993 6.414 0 40 JKAB Cc1ccc([C@]2(C)CC(C)(C)N(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1 2288333 RZSNTAHQKHGLGK-SANMLTNESA-N 453.413 7.829 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccc(Cl)cc2)cc1 2378999 KJWBIERHRTWTSI-UHFFFAOYSA-N 485.012 6.780 0 40 JKAB CC(C)(C)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 2402991 YWFKFXPPTADJJT-AVRDEDQJSA-N 496.401 5.577 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C 2413032 HYKXBRXXCIDVGZ-AREMUKBSSA-N 487.552 5.873 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2ccc(C(C)C)cc2)cc1 2424437 KUGCPTNLHSDWHC-UHFFFAOYSA-N 456.586 6.445 0 40 JKAB O=C(C[C@H](Sc1ccc(Cl)cc1)c1ccccc1)c1ccc(I)cc1 2570738 RMYGGZDKKIRAQL-NRFANRHFSA-N 478.782 7.051 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccc(C)c(C)c3)c3ccccc3n2)cc1 2769200 NVIVPZYZYOKXNO-QFIPXVFZSA-N 452.598 7.189 0 40 JKAB CCOc1ccccc1NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 3261589 YWICMUCBQMQVII-UHFFFAOYSA-N 476.960 5.880 0 40 JKAB COc1ccc(OCCSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)cc1 3283535 LIJDXZWOSBTGNF-UHFFFAOYSA-N 488.451 6.393 0 40 JKAB O=C1/C(=C\Nc2ccnn2Cc2ccco2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 3342937 BXKWBXJSVLBQKW-STZFKDTASA-N 478.430 5.183 0 40 JKAB COc1ccc(O)c(C(=O)c2cc(C(=O)Nc3ccc(C)c(C)c3)c(=O)n(-c3ccc(C)c(C)c3)c2)c1 3373565 QATINLFSGMLHGJ-UHFFFAOYSA-N 496.563 5.269 0 40 JKAB Cc1cccc(N2C[C@@H](C(=O)N(Cc3ccccc3)c3nc4c(C)c(C)ccc4s3)CC2=O)c1C 3405944 IUSVZVFUBFUHBN-QHCPKHFHSA-N 483.637 6.116 0 40 JKAB CCn1c(SCC(=O)c2cc(C)n(Cc3ccccc3)c2C)nnc1-c1ccccc1OC 3408563 HOEQOQDYUYUWSN-UHFFFAOYSA-N 460.603 5.415 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)C(c1ccccc1)c1ccccc1 4109811 HIHDQXZDFABADC-UHFFFAOYSA-N 483.559 5.951 0 40 JKAB Cc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nnc2-c2ccccc2Cl)cc1 4185651 JSHLZUYTGNMQTF-UHFFFAOYSA-N 459.924 7.207 0 40 JKAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(-c3ccsc3)nc1[C@H]2CC(=O)Nc1cccc(O)c1 4222547 ZMTYTWDBCLFMQC-NWVKHJTRSA-N 498.670 5.022 0 40 JKAB biogenic,in-vitro Cc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@@H](C(C)(C)C)C4)c(C)c1 6023359 ZSQAXQUXQLGZJI-LJQANCHMSA-N 461.627 7.155 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3c3cccnc3)cc2)cc1 6023588 TVQWGWPNVFXFHC-VWLOTQADSA-N 477.630 5.547 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccccc4)c(N)c23)cc1OC 6162826 OHVLJUFLGQBBKT-UHFFFAOYSA-N 481.577 6.482 0 40 JKAB CCc1ccc2nc(-c3cccc(C)c3)nc(SCC(=O)Nc3nc4c(s3)CCCC4)c2c1 6844309 IROQOOWVEYEFBH-UHFFFAOYSA-N 474.655 6.234 0 40 JKAB CC(C)(C)c1cc(O)c(Sc2cc(Cl)c(Cl)cc2Cl)c(=O)n1-c1ccccc1 8384903 XLIBXYRGBONSMO-UHFFFAOYSA-N 454.806 6.952 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c1 8452529 WTRLAFRUZKLBGU-IBGZPJMESA-N 479.020 6.932 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)o1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc(F)cc1 8453292 OLRZTBJBUMDSHJ-JOCHJYFZSA-N 476.508 5.485 0 40 JKAB O=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccc(C(F)(F)F)cc1 8610155 ZDEZASPOLVQHJU-UHFFFAOYSA-N 476.524 5.344 0 40 JKAB O=c1c2ccc(Cl)cc2nc(SCc2nc(-c3ccccc3Cl)no2)n1C[C@@H]1CCCO1 8705444 SIJCEADKPVLECD-AWEZNQCLSA-N 489.384 5.225 0 40 JKAB Cc1sc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)[nH]c(=O)c2c1C 8763071 JWXFOJJHFNTLGM-UHFFFAOYSA-N 471.677 5.643 0 40 JKAB aggregator CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(C)cc3)CC2=O)cc1 8828154 XSHUUMWNXQRSQF-NRFANRHFSA-N 455.558 5.343 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)ccc3O)nc2c1 8835194 HYTSIAFDENKZHL-UHFFFAOYSA-N 489.597 5.979 0 40 JKAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccc(F)cc2)cc1 8869752 VPYCWINMPFPHAZ-DEOSSOPVSA-N 491.588 5.146 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 8898723 LHVITIUKJOVOOC-DHZHZOJOSA-N 490.346 7.417 0 40 JKAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N[C@H]2C[C@@H](C)CC(C)(C)C2)s1 8912485 QLNFOAMBTLNGAL-SJORKVTESA-N 484.709 5.095 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)o1 8938064 XFQPDVQEQZTEIY-HXUWFJFHSA-N 458.518 5.198 0 40 JKAB CCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3ccc(C(C)=O)cc3)ccc2c1=O 9049171 MJABIVAVWCMKAN-UHFFFAOYSA-N 487.508 5.513 0 40 JKAB CC(C)N(C(=O)Cn1c([C@H](Sc2ccccc2)c2ccccc2)nc2ccccc21)c1ccccc1 9060453 WTDAKYBOGXQEQP-SSEXGKCCSA-N 491.660 7.360 0 40 JKAB C[C@H](c1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(Cl)cc1)N(C)C 9101026 NUHWSFLSYHAFBJ-LJQCHSNASA-N 459.059 5.421 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@H]2c2ccc(Cl)cc2)cc1OC 9124630 GCGDZCICOPMPCW-AREMUKBSSA-N 489.959 5.241 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)cc1 9194716 KRZFSDMPAXDTKP-UHFFFAOYSA-N 466.493 5.969 0 40 JKAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)cc1 9245773 NUPNZNXNQNZDDP-UHFFFAOYSA-N 490.673 5.969 0 40 JKAB CCc1ccc(C2=NN(c3ccccc3)[C@@]3(CC2)SC(C(C)=O)=NN3c2cccc(Cl)c2)cc1 9300946 ZGIDJPDYKQETQM-HHHXNRCGSA-N 489.044 6.717 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cccc(OC)c1 9307621 QIYSVSOAPBIFJI-UHFFFAOYSA-N 474.586 5.283 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2cc(C)c(Cl)c(C)c2)cc1 9345224 FSZMVTFKBMCILE-UHFFFAOYSA-N 462.977 6.202 0 40 JKAB CC(C)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n2)cc1 9354719 IXDPLTHMBLRNLO-UHFFFAOYSA-N 491.638 6.011 0 40 JKAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc(C)c(C)cc3s2)cc1 9388707 QIJRNXCOIFAOQY-UHFFFAOYSA-N 479.627 5.376 0 40 JKAB O=C(NCc1nnc(SCc2ccc(F)cc2)n1Cc1ccccc1)C12CC3CC(CC(C3)C1)C2 9390904 SOXXTUZLNVOAPI-UHFFFAOYSA-N 490.648 5.590 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)c1cccc3ccccc13)CC2 9391258 UXQYEGMPPXWDSI-AREMUKBSSA-N 471.528 5.815 0 40 JKAB CCc1ccc(C(=O)CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(F)cc2)cc1 9396197 PHDZGDAVQZKKRR-SFHVURJKSA-N 452.599 5.491 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@@H](C)C3)cc21 9435361 FBYQMKVRAFOENS-CALCHBBNSA-N 491.028 5.519 0 40 JKAB COc1ccc(OC)c(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCCCC4)c1 9477894 NGYHOSWXZRSOSD-UHFFFAOYSA-N 463.559 5.677 0 40 JKAB Cc1ccc(-c2nn3c(C(C)C)nnc3c3ccccc23)cc1NS(=O)(=O)c1ccc(F)cc1 9546076 VMPIUIIVMWAQQN-UHFFFAOYSA-N 475.549 5.316 0 40 JKAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N(C)Cc4ccc(Cl)s4)o3)cc2C1 9609957 KOMIQWNEGXKFSH-NSHDSACASA-N 454.042 5.389 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1c(Cl)cccc1C(F)(F)F 9620037 GEAHQTRJVIRWBY-UHFFFAOYSA-N 491.926 6.164 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)n2-c2ccccc2)c1 9711741 VIGUNJUUDPYTEL-IBGZPJMESA-N 483.597 5.099 0 40 JKAB Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(Cl)cc3)nc2c1 9986019 KCUNDWXAEXGZLO-UHFFFAOYSA-N 459.358 5.789 0 40 JKAB CCn1ncc2c(C(=O)Nc3ccccc3I)cc(-c3cccs3)nc21 11326566 VZIJBUOHFWHQCR-UHFFFAOYSA-N 474.327 5.037 0 40 JKAB CCCOC(=O)c1cc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1N1CCOCC1 12363357 NGIKPOIHMCSMMO-XBXARRHUSA-N 463.361 5.049 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1 12494048 DYLNNRFYSXAPLV-IBGZPJMESA-N 458.587 5.435 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1)c1ccccc1 12629521 FELGIAXAKYGTMY-NRFANRHFSA-N 466.606 6.722 0 40 JKAB Cc1ccc2c(C)c(CCC(=O)NC[C@H](c3cccs3)c3c[nH]c4ccccc34)c(=O)oc2c1 12764791 QIMYWILBUXKGIU-QHCPKHFHSA-N 470.594 5.834 0 40 JKAB CS(=O)(=O)Nc1cc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)ccc1F 12772253 LEQMFUZMCGGSSS-UHFFFAOYSA-N 498.967 5.015 0 40 JKAB COc1c2c(cc3c1[C@H](CC(=O)[C@@]1(C)CC4=C(CCCC4(C)C)C[C@@H]1C)N(C)CC3)OCO2 12861099 NHRVEPPXQUAVEI-XJTARGMPSA-N 453.623 5.855 0 40 JKAB biogenic COCCN(C(=O)c1nsc(Cl)c1Cl)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 13027133 CGJDDQLQRAJGMF-LJQANCHMSA-N 484.449 5.037 0 40 JKAB Cc1cccc(-c2nn(CN(C)CC(=O)Nc3ccc(F)cc3)c(=S)n2[C@@H]2CCCC[C@H]2C)c1 13073112 MAQKFXILLJASOY-AUSIDOKSSA-N 481.641 5.808 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)c(C)c3)c2)cc1 13098642 WTNGOBHULXJFEK-UHFFFAOYSA-N 473.392 5.143 0 40 JKAB CCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)nc2sc(-c3ccccc3)cc2c1=O 13112863 DXQZGJGACAWJDQ-UHFFFAOYSA-N 492.651 5.224 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499119 MGIYYMAYEVWTCU-SANMLTNESA-N 486.664 5.676 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500912 MJVMRFYUUBSGDN-XMMPIXPASA-N 460.582 5.075 0 40 JKAB CC(=O)c1cccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1 13502426 IICUKQNWOCXPDO-AREMUKBSSA-N 455.558 5.121 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@H](C)Oc1ccccc1 13850061 DIKREMKWZYLCRQ-ZDUSSCGKSA-N 451.379 5.476 0 40 JKAB Cc1sc(-n2nc(-c3ccc(F)cc3)c(Cl)c2-c2ccc(F)cc2)nc1-c1ccccc1 13960735 ILGALNUEEWSUGY-UHFFFAOYSA-N 463.940 7.570 0 40 JKAB COc1ccc(-c2nnc(SCc3csc(-c4ccc(C(C)C)cc4)n3)o2)c(OC)c1 14076947 WBJBFMBNCNBQRE-UHFFFAOYSA-N 453.589 6.293 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccc(Oc3ccccc3)cc2)cc1 14153411 AKKLSFRUPKOMHQ-UHFFFAOYSA-N 492.641 5.822 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14278932 XOWXNSPQGSEOAJ-UHFFFAOYSA-N 485.289 6.361 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 14400002 MGPXBOIDNWQJKL-UHFFFAOYSA-N 493.412 5.900 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nc(SCc4cc(=O)n5oc(C)cc5n4)sc3c2)cc1 15864500 PPVPMODLEMSKQM-UHFFFAOYSA-N 492.582 5.149 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1 16269680 PEMDLRDJRVMDQO-UHFFFAOYSA-N 497.374 5.096 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1cccc(C(=O)NCc2ccc(Cl)cc2Cl)c1 16386301 QXHCHSOKEITTTD-UHFFFAOYSA-N 482.194 6.160 0 40 JKAB CCCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 16638527 DBRKWMLSOITRAG-UHFFFAOYSA-N 461.227 6.623 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2c(-c3ccccc3)csc2c(=O)n1CC 16845135 FKBUSQIUDFCNDI-UHFFFAOYSA-N 463.628 5.747 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846759 CZUYBRNHGTVJIA-UHFFFAOYSA-N 492.626 5.143 0 40 JKAB CCOc1cc(C(=O)Nc2nn(CC(C)C)c3nc4ccccc4cc23)cc(OCC)c1OCC 17251720 MIRURUHFLWVJTJ-UHFFFAOYSA-N 476.577 5.689 0 40 JKAB C/C=C\C(/C=C\C)(C(=O)OCCN(CC)CC)C(/C=C/C)(/C=C/C)C(=O)OCCN(CC)CC 17299495 JRINUDKUYYDBPW-QCFGPZPQSA-N 476.702 5.034 0 40 JKAB FC(F)(F)c1cccc(C2N(Cc3ccc(Cl)cc3)CCN2Cc2ccc(Cl)cc2)c1 19322475 WORDOPBYXUWEKB-UHFFFAOYSA-N 465.346 7.029 0 40 JKAB Cc1ccc(-c2c/c(=N\CCCCCCCCCCC(=O)O)c3cc(Cl)ccc3o2)cc1 19793960 QCOAMBJKHXIYRA-RMLRFSFXSA-N 454.010 7.558 0 40 JKAB CC(C)Cc1ccc([C@@H](C)C(=O)Nc2cc(C(=O)NCCc3ccccc3)ccc2Cl)cc1 19881485 MXFXYLIRAMIDOM-HXUWFJFHSA-N 463.021 6.253 0 40 JKAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1C(=O)N1CCCCCC1 20105486 RRAFNTBHNKMDEA-MHZLTWQESA-N 492.641 5.088 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C/C(=N/Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O 20275701 REMKSAJXPGKXIJ-ZWOVILAISA-N 470.570 5.675 0 40 JKAB COc1ccc(-n2c(SCCCc3ccccc3)nc3sc4c(c3c2=O)CCN(C)C4)cc1 20391377 SFIIDDZMFJMPGV-UHFFFAOYSA-N 477.655 5.169 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 20412575 ZWJVFTUPLZSWAS-UHFFFAOYSA-N 486.399 5.810 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)c1cccc(C(=O)Nc2c(Cl)cccc2Cl)n1 20429061 NCXWZASNWMNUHX-UHFFFAOYSA-N 455.128 6.200 0 40 JKAB Cc1cc2nc(N3CN(C[C@H]4CCCO4)CN(c4nc5cc(C)c(C)cc5s4)C3)sc2cc1C 21123029 FRUPPLNGQBGVPM-HXUWFJFHSA-N 493.702 5.820 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3CC(C)C)n2)cc1C 21800980 VMXZIQSQWSSGEX-UHFFFAOYSA-N 476.606 5.100 0 40 JKAB CCn1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c2cc(C(F)(F)F)ccc21 22236816 DUTNFBXTCMGQRR-UHFFFAOYSA-N 462.777 5.965 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 22274790 JLVIQFITIGPDJG-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1 22534635 ONZRPYACYJCHOZ-OAHLLOKOSA-N 452.913 6.818 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1cc(Cl)c(OC)c(Cl)c1 22707371 HPZCADGNVYGGFV-UHFFFAOYSA-N 471.340 6.688 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1 22749910 DTELTHRPBXREFF-UHFFFAOYSA-N 491.613 5.380 0 40 JKAB O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 26364938 ABJRIPAKMNRXMY-UHFFFAOYSA-N 469.975 5.539 0 40 JKAB O=C(CSc1nnc(Cc2ccc(Cl)cc2)n1-n1cccc1)Nc1ccccc1Cl 27752509 KLJGFJGGYNPZDT-UHFFFAOYSA-N 458.374 5.019 0 40 JKAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)ccc21 28206642 RXIDTOMQNMVWDQ-UHFFFAOYSA-N 482.605 5.281 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209105 RXUNURIXBXSZDI-UHFFFAOYSA-N 488.993 6.080 0 40 JKAB CC(C)(C)c1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N2CCCC2)cc1 28290103 NMIZCIATVUFDBW-OAQYLSRUSA-N 497.433 5.420 0 40 JKAB Cc1cc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)ccc1Cl 31903665 BASPCGKHHDFJQX-LJQANCHMSA-N 494.422 6.641 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccc(C(=O)O)o1 33563710 YUVUBBDKXRWUIC-NHDPSOOVSA-N 499.928 5.455 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)cc1 33692104 ZHQOTYSVJNIPNU-UHFFFAOYSA-N 453.380 5.950 0 40 JKAB Cc1cc(NC(=O)CSc2ncnc3nc(N4CCC[C@H](C)C4)sc23)ccc1Br 35533596 HLISPWUIEVWEEN-LBPRGKRZSA-N 492.468 5.124 0 40 JKAB O=C(N[C@@H](C(=O)O)c1ccccc1Br)OCC1c2ccccc2-c2ccccc21 38528719 YSSWSOALPZVFGM-OAQYLSRUSA-N 452.304 5.114 0 40 JKAB CCN(c1ccc(C(=O)N[C@H](C)c2ccc(C)cc2C)cc1)S(=O)(=O)c1ccc(SC)cc1 38771600 CTZZPRAQDUKRCV-HXUWFJFHSA-N 482.671 5.732 0 40 JKAB C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 39600316 UKVGAWCNOIELAQ-QEGFVTESSA-N 454.739 8.516 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnnn3-c3ccc(C(C)C)cc3)ccc21 39976037 XYOJBDZFRBYELM-UHFFFAOYSA-N 470.602 5.644 0 40 JKAB S=c1sc(Nc2cccc(Br)c2)nn1CN(Cc1ccccn1)[C@@H]1CCSC1 40149122 INAOCCLLTJUZAH-QGZVFWFLSA-N 494.509 5.540 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1cccc2c(Cl)cccc12 57328279 OHYWRDSVTVCJIS-UHFFFAOYSA-N 472.957 5.501 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2cccnc2)cc1 59472984 UNIHMMCGCKLDOF-UHFFFAOYSA-N 457.555 5.038 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccc(NS(=O)(=O)c4ccccc4)cc3s2)cc1 59489654 LOHXCUURUHUZEC-UHFFFAOYSA-N 497.667 5.951 0 40 JKAB CC(=O)N(CCCP(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1 65748929 XRFOPUVTELUIOT-UHFFFAOYSA-N 467.502 5.984 0 40 JKAB in-vitro C[C@H](CCC(=O)NCc1ccncc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 70712694 NWKYELOPIHPQSE-HLXOTOIPSA-N 482.709 5.105 0 40 JKAB biogenic CC1=C[C@@H](CNC(=O)CC2(CC(=O)O)CCCC2)[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2[nH]1 72320911 LNMGTPBFSWSSCH-FKBYEOEOSA-N 465.638 5.501 0 40 JKAB biogenic,in-vitro COc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCCOc2ccc(OC)cc2)cc1 96398711 LYKOGYSCZGLBCW-VZCXRCSSSA-N 481.548 5.975 0 40 JKAB Cc1nn(-c2ccccc2)c(O)c1C(c1cc(Cl)ccc1O)c1c(C)nn(-c2ccccc2)c1O 100165106 QALCTWJKOQERMK-UHFFFAOYSA-N 486.959 5.625 0 40 JKAB O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(Cl)cc1 101001634 GPEREBKSEVQNCA-OAQYLSRUSA-N 496.785 6.547 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N[C@H](c4ccc(OC)c(OC)c4)C3=C(O)C2)cc1 101165124 HAHGJXQYHCBUIU-WHLCRQNOSA-N 456.542 6.341 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(N2CCCC2=O)c(Cl)c1 102672476 DDLBXOYAQVXENY-ZNAOMFPMSA-N 465.819 5.529 0 40 JKAB COc1cc(OC)c([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(C)C)cc1OC 102709837 RUWKRICDLOUWEK-SANMLTNESA-N 478.589 6.161 0 40 JKAB COc1cc([C@H]2Nc3cc(C)c(C)cc3N=C3CC(C)(C)CC(O)=C32)ccc1OCc1ccccc1 102874424 VDHBEJLXOAYNDO-SSEXGKCCSA-N 482.624 7.762 0 40 JKAB CCOc1ccc(CCC(=O)O)cc1-c1cc(-c2ccc(F)cc2)n(CCc2ccccc2)n1 103298829 NQPUDTNUBHNBBQ-UHFFFAOYSA-N 458.533 6.015 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1Cc1c(Cl)cccc1Cl 106716263 NATMZEMHYHNUTN-ZDLGFXPLSA-N 496.824 7.628 0 40 JKAB COc1c(Br)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1OCc1ccccc1 108275936 OINRVTYOTDWYOP-UHFFFAOYSA-N 480.280 6.308 0 40 JKAB CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118922102 ZMZSWQGXOQDHQU-QMPHLDJVSA-N 469.710 6.188 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3c(C)c(C)n(-c4ccc(Cl)cc4)c3C)N21 222671672 NGEZVSBZXXRRII-VEXUSMLFSA-N 451.039 6.430 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222744254 MUGCHZURIQXMKP-MUUNZHRXSA-N 474.620 5.397 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223090789 DHAMVPNYTPDRPI-INIZCTEOSA-N 497.488 5.567 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 223126993 WMDBHTAUDQPWNL-LJAQVGFWSA-N 464.609 5.549 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 223163103 FTIGRRMBSQYEIM-MHZLTWQESA-N 493.047 5.584 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccc(OC)c(C)c1 223249303 CAUUBNHVWWNKJH-QHCPKHFHSA-N 480.630 5.611 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 223361807 NTZOWOMMLULIPJ-SFHVURJKSA-N 495.447 5.495 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223364433 RPQUDWSPCHSTAQ-SFHVURJKSA-N 493.475 6.003 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 223689742 UKJLDLRXWUWLCO-NLFFAJNJSA-N 497.010 5.413 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 223880335 OAQOWZXBNJZCST-MRXNPFEDSA-N 453.435 5.337 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cc(C)cc(C)c1 223889889 LPAYAIVMVXLDCN-IBGZPJMESA-N 491.495 5.243 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 223910040 LDGYAJVHIHPHMU-LOSJGSFVSA-N 472.639 6.069 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223924294 JFOSQVXLHCVHOO-SFHVURJKSA-N 461.433 5.711 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224278186 SVLJINGYFPAEPE-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224376898 CKHJXUFXZNSSBN-KRWDZBQOSA-N 465.421 5.124 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1COc1ccc(Cl)c(C)c1 224548968 OVDRLBAXLNDVMF-UHFFFAOYSA-N 452.938 5.837 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1COc1ccc(-c2ccccc2)cc1 224556302 PDXGSFBJWXWPEB-UHFFFAOYSA-N 483.564 6.601 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Cl 224566500 HVJQAJUFGVKMTH-JOCHJYFZSA-N 493.431 5.247 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1cc(Cl)cc(Cl)c1 224736113 UPKYRZCGYJRVGY-UHFFFAOYSA-N 492.428 5.164 0 40 JKAB COc1ccc(-c2cnc(CCC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)o2)c(OC)c1 224872131 LHZVJQCSHAPGTH-UHFFFAOYSA-N 478.932 6.376 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)NC(c1ccccc1)c1ccccc1 224881931 JJBXHEIVYGLVMG-UHFFFAOYSA-N 461.359 5.943 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 224892360 QUKRAXUTVUJGNG-UHFFFAOYSA-N 465.336 6.451 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)CC1 224895135 MWYFVTZLSBIVNW-UHFFFAOYSA-N 457.961 5.933 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 224901580 QOYNNGDBIYUDTJ-VWLOTQADSA-N 483.439 5.701 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 224909614 SIJYYLHULKJSTR-JOCHJYFZSA-N 465.421 5.124 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccc(Cl)cc1C(F)(F)F)S(C)(=O)=O 224920105 GOIRWKCMZUWNIA-OAHLLOKOSA-N 470.985 5.238 0 40 JKAB C[C@H](CNC(=O)CCCN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccccc1 224932136 IMLSDKODTIDWNA-CQSZACIVSA-N 477.841 5.113 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224977824 YNFCRZKSKUDHHE-LJAQVGFWSA-N 486.631 5.766 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 224986293 YQZWREPXYIOFGX-UHFFFAOYSA-N 479.385 5.590 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 225279842 VEANWHUZFMNPNK-CABCVRRESA-N 471.812 5.358 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225279948 DVXTUNLDCNMQBI-SSEXGKCCSA-N 498.711 6.473 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1C1CCCCC1 225502737 IWEYVIFLPQZVTI-SVBPBHIXSA-N 487.673 5.616 0 40 JKAB COc1cc(C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)ccc1OCc1ccccn1 257222395 DTCURMDILWCFSI-JOCHJYFZSA-N 467.569 5.312 0 40 JKAB CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 257394918 CGPBVNAIDFBRJG-RDNRSLHMSA-N 456.711 7.400 0 40 JKAB endogenous,in-man O=C(CSCc1ccc(Br)cc1)NCCSCc1c(Cl)cccc1Cl 408543005 BURIFNOJFHSCEG-UHFFFAOYSA-N 479.292 6.039 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1NC(=O)c1ccccc1 408555742 FYMGJFXUVLFHKV-UHFFFAOYSA-N 474.538 5.541 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2[C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1 408556654 KYWCVZHQBOWDAM-HSZRJFAPSA-N 488.834 6.769 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Sc3ccccc3)CC2)cc1 408559559 MMGFRQYNNGIESM-UHFFFAOYSA-N 496.654 5.276 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)cc1 408563491 NMMNKROFWVRULF-UHFFFAOYSA-N 467.678 8.007 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(Cl)c3)cc3cc(Cl)ccc32)c(C)c1 408578751 LYAANPRSLBYDDA-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Oc1ccccc1 408592080 NSGIFCYRONGCKP-UHFFFAOYSA-N 499.032 6.094 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccccc3N(C)S(=O)(=O)c3ccc(C)cc3)ccc21 408608567 OARHMLHWAQSGTH-UHFFFAOYSA-N 497.620 6.200 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccccc3Cl)cc2)cc1 408643530 BKUQQTVPFOQDPN-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2cccc(Cl)c2)c1C 408693770 DFIVZYZWCCWTTJ-UHFFFAOYSA-N 494.982 7.249 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]12 408720728 XQIVDDFVHQWIBA-QYRZKEDASA-N 461.561 5.711 0 40 JKAB COc1ccc(Br)c2c1-c1nc(Nc3ccc(Cl)c(Cl)c3)sc1CC2 408897271 RCWIXQJIWLYFSF-UHFFFAOYSA-N 456.192 6.730 0 40 JKAB O=C1S/C(=C/c2cc(Br)c(Sc3ccccc3)o2)C(=O)N1c1ccccc1 408961204 LGOKZHNFMMSYJP-SFQUDFHCSA-N 458.358 6.434 0 40 JKAB COc1ccc(Br)cc1[C@@H]1Nc2ccc(C(=O)O)cc2[C@H]2c3ccccc3C[C@H]12 408994438 HPFCNJAZHCAFKD-PMOQBDJRSA-N 450.332 5.627 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 409004249 OVWJXZCRDSJSGO-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1C 409004718 YERCYGUADLVUSK-JOCHJYFZSA-N 451.364 5.046 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)NCCSc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1 409029016 XDVJVTHKIPDIRB-UHFFFAOYSA-N 489.062 5.137 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 409047977 NVVXDUVQFWMUQY-STZFKDTASA-N 469.393 6.177 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OC)c2)C1=O 409075375 XRGUSPSYKPDMRB-LICLKQGHSA-N 482.783 5.746 0 40 JKAB Cc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409183509 UNPZVPFFFOPCEW-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB C[C@]12C(=O)N(c3ccccc3OC(=O)c3cccs3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 409196910 RYQZASDRUSDKCL-ZJNPCZJOSA-N 491.568 5.754 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc3ccccc23)cc1)c1ccccc1 409229278 MMGMIJOVICQSRE-HXUWFJFHSA-N 458.583 5.451 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)c(I)c2)C1=O 409231255 JBZFXADFSHXHLG-XDHOZWIPSA-N 493.366 5.625 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409249634 KTQOHRLGELXBHV-OEAKJJBVSA-N 476.960 5.719 0 40 JKAB CN(C)c1ccc(NC(=O)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1 409337864 XZXBEJPNCZMZTH-UHFFFAOYSA-N 471.611 6.797 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1OCC 409340794 AXECKBSABKGKRM-HAHDFKILSA-N 482.602 5.556 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1 409357267 PPBFDFSIPKENJQ-XMSCMFJESA-N 460.555 5.692 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Cl)ccc1OCc1c(F)cccc1Cl 409376880 DSKJAKUUFFBOBU-OAQYLSRUSA-N 493.387 6.479 0 40 JKAB O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 409412172 SNTFVFFKISRZHO-UHFFFAOYSA-N 498.604 5.259 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)N4CC[C@]5(O)CCCC[C@H]5[C@H]4c4ccccc4)c(C)c3cc2c1C 504285783 WMNMVTJBERCIRD-FPHQXIGGSA-N 499.607 5.902 0 40 JKAB biogenic CCCc1ccc(OCCCc2nc(CC(C)C)c(-c3cccc(Cl)c3)cc2C(=O)O)cc1 585265681 XOKPBCSNJVJKCN-UHFFFAOYSA-N 466.021 7.263 0 40 JKAB CCOc1ccc(CC(=O)N2CCOCCOc3ccc(CC)cc3Cc3cccc(c3)C2)cc1 643574166 GQPGHGYLXVYWKM-UHFFFAOYSA-N 473.613 5.219 0 40 JKAB CC(C)CCNC(=O)c1cnc(Nc2cccc(C3CCN(C(=O)C4CCCCC4)CC3)n2)s1 2037836288 YFBPZSCQLIQVKG-UHFFFAOYSA-N 483.682 5.344 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3C)n2Cc2ccccc2)cc1 874124 PSVBXRADUBBOCU-UHFFFAOYSA-N 458.587 5.350 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3c(C)nn(-c4ccccc4)c3Cl)n2)c1 880979 WJPKODGUORUEMD-UHFFFAOYSA-N 454.939 5.227 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 950101 LJQKZVVOASABAA-UHFFFAOYSA-N 477.611 5.065 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)Nc1ccc(Cl)cc1 1223728 LSFJDALMEKOVKM-UHFFFAOYSA-N 450.951 5.083 0 40 JKAB Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCO3)cc1 1331654 DMVPYVKHPDOXNU-MUUNZHRXSA-N 498.604 5.419 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(Cc1ccccc1Cl)C(=O)c1ccco1 1341719 FXVHCKBGKPSOFC-HSZRJFAPSA-N 451.954 5.161 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(F)cc4)n12)CCCC3 1376475 URPXLJDVCUIJMH-UHFFFAOYSA-N 455.584 5.211 0 40 JKAB O=C(CN1CCC(n2cnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc(Cl)c(Cl)c1 1380371 VURFVKMUAIXYQV-UHFFFAOYSA-N 471.310 5.638 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1 1467365 PPXSXYOFPXKWSG-DEOSSOPVSA-N 483.597 5.507 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccc4ccccc34)cs2)cc1 1508843 TVBZHELUSVLNFO-UHFFFAOYSA-N 465.600 5.246 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)c(Cl)c2)c2ccc(OC(=O)c3ccco3)cc12 1522213 GWDZVBCTORPWAH-UHFFFAOYSA-N 453.878 5.590 0 40 JKAB CCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(SCC(=O)Nc3ccc(Cl)cc3)nc2s1 2180566 FGSAUQKEYCCUNZ-UHFFFAOYSA-N 490.437 6.047 0 40 JKAB CCOC(=O)C1=NN(c2ccc(F)cc2)C2=NC3=C(CCc4ccccc43)[C@@H](c3ccc(C)cc3)N12 2181269 VSTZMTLVRZJBIZ-AREMUKBSSA-N 480.543 5.601 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)c1ccc(Cl)c(Cl)c1 2198985 QJIWZUVNELCOFX-UHFFFAOYSA-N 458.345 6.355 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1 2220253 UCOGQVWMZZQJQX-OAHLLOKOSA-N 461.543 5.505 0 40 JKAB CCCCCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 2315384 AMNIGQPPKNJTMS-HXUWFJFHSA-N 496.702 6.173 0 40 JKAB COc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccccc2F)cc1 2326038 SZTBJGHQPSAODI-UHFFFAOYSA-N 460.361 6.681 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(C)=C(C(=O)OCC)C1c1ccc(Cl)cc1 2341406 LOEIDMCOPBCGSL-UHFFFAOYSA-N 483.992 6.017 0 40 JKAB CCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2366316 XLBKOBWEJYUQHW-ZUKKLESISA-N 450.563 7.017 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2-c2ccc(Cl)cc2)c1 2447669 BNNUOZPTUSIPEN-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB COc1ccc(/C=C2/N=C(SCc3c(C)noc3C)N(c3ccc(OC(F)F)cc3)C2=O)cc1 2664618 MFXZIOZDRXGXAO-CIAFOILYSA-N 485.512 5.579 0 40 JKAB CC[C@H](Sc1nnc2c3cc(Br)ccc3n(C)c2n1)C(=O)N[C@H](C)c1ccccc1 2745909 JGOMVXBDRKTCPM-ACJLOTCBSA-N 484.423 5.027 0 40 JKAB CCn1c(SCC(=O)c2ccccc2)nnc1-c1cccn(Cc2ccc(Cl)cc2Cl)c1=O 3041855 BKYKMPRQCCFNST-UHFFFAOYSA-N 499.423 5.457 0 40 JKAB Cc1cccc(NC(=S)Oc2cccc(C(=O)Nc3ccc(Br)cc3)c2)c1C 3088515 NHPIKBCUHGIJDK-UHFFFAOYSA-N 455.377 6.094 0 40 JKAB CC1=CC(C)(C)N(C(=O)c2ccc(F)cc2)c2ccc([C@@]3(C)c4ccccc4NC(C)(C)[C@H]3C)cc21 3139614 AHVFUWHJXQKDDY-KTBRYMIGSA-N 482.643 7.814 0 40 JKAB Clc1nc(Nc2ccc(Nc3ccccc3)cc2)nc(Nc2ccc(Nc3ccccc3)cc2)n1 3146889 BXPUOVMANHPZOK-UHFFFAOYSA-N 479.975 7.499 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1cccnc1 3308904 KMEVSNITNKSXGO-UHFFFAOYSA-N 498.381 5.270 0 40 JKAB O=C(Oc1ccc(F)cc1C(=O)c1ccnn1-c1ccccc1)c1ccc(Cl)c(Cl)c1 3312597 PUIHRHCEKOVRPI-UHFFFAOYSA-N 455.272 5.768 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)Nc1ccccc1-c1ccccc1 3317655 KWAFHKGLZVEHCN-UHFFFAOYSA-N 498.991 7.079 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)CSc2nnc(NCc3ccccc3)s2)c2ccccc21 3329177 SOZNCQRLBSHVGW-UHFFFAOYSA-N 470.623 6.284 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)COc1ccc(-c3ccccc3)cc1)oc1ccccc12 3329287 MZRMHEQXZHGBBP-IBGZPJMESA-N 495.531 6.211 0 40 JKAB CCOc1ccc(-c2nnc(SCC(=O)N(C(C)C)C(C)C)n2-c2ccccc2F)cc1 3551165 QMVNQXUZGGBFME-UHFFFAOYSA-N 456.587 5.210 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1 3631059 LCSSLJOHHZUPMD-UHFFFAOYSA-N 479.561 6.152 0 40 JKAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)c1 3655617 GHZDPTLCJHNMQD-SFHVURJKSA-N 459.517 6.641 0 40 JKAB O[C@H](Cc1cccnc1)[C@@H](Cc1ccc(Br)cc1)c1cc(Cl)cc(Cl)c1 4110381 YGJBVTBRKAALKD-LEWJYISDSA-N 451.191 6.081 0 40 JKAB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 5221077 APODVSVTRILENH-OUWAXPNUSA-N 470.738 7.322 0 40 JKAB CCOC(=C\C=C\C1=[N+](C)c2ccccc2C1(C)C)/C=C/C=C1/N(C)c2ccccc2C1(C)C 5389909 LXORXZFOTBZDMR-UHFFFAOYSA-N 453.650 7.037 0 40 JKAB COc1ccc(N(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 6136604 CGDGROQJGGOOEN-NDEPHWFRSA-N 494.595 5.532 0 40 JKAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1 6408594 XGJMAWVIBBKKOB-DEOSSOPVSA-N 460.626 5.074 0 40 JKAB COc1cc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc(OC)c1OC 6906234 UMEQXSRSAYNVDT-UHFFFAOYSA-N 497.495 5.292 0 40 JKAB Cc1cccc(OC(=O)[C@H](CC(C)C)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 8721900 VNSRNCFKUKLHDK-LBPRGKRZSA-N 489.182 6.225 0 40 JKAB O=C1N(c2ccccc2)C(=O)C2(Cc3ccc(Cl)cc3N3CCC[C@@H]32)C(=O)N1c1ccccc1 8773693 RSFBRXFCPVSRNF-HSZRJFAPSA-N 471.944 5.051 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 8780987 RPIBUNFJTBWGEK-UHFFFAOYSA-N 497.375 5.731 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC[C@@H](C)C2 8815582 XCERDEOBBJHGLF-CQSZACIVSA-N 464.612 6.419 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)ccc1-c1cc2ccccc2oc1=O 8835843 WPVZXVISBHGELA-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)nnc1-c1ccco1 8860755 BGTMWDWPLPWXNZ-OAHLLOKOSA-N 469.617 5.151 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3cccc(C)c3)CC2=O)cc1 8871437 WUKDHCJRTKXEIO-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB O=S(=O)(c1cccc(-c2nnc(SCc3csc(-c4ccccc4)n3)o2)c1)N1CCCCC1 8894654 XYOWSABOLSBRHP-UHFFFAOYSA-N 498.655 5.327 0 40 JKAB O=C(NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12)c1ccccc1 8924289 LONGRTIDXLLWON-UHFFFAOYSA-N 451.389 6.120 0 40 JKAB Cc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccccc2)N3)n(-c2ccccc2)n1 9183783 BUFMVJWYQQNIGA-UYAOXDASSA-N 466.467 5.290 0 40 JKAB CCc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2cccc(Cl)c2)CCCC3)cc1 9242750 IOSJPMMPRHCOCJ-UHFFFAOYSA-N 494.038 7.879 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1C 9260962 NEATWZMVLAMTED-UHFFFAOYSA-N 474.424 5.045 0 40 JKAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccc(C(C)C)cc4)nnc23)cc1 9283524 IFSCORPQEXGWPO-UHFFFAOYSA-N 497.624 5.255 0 40 JKAB CCCc1ccc(C(=O)[C@@H]2[C@@H](C(C)=O)N3c4ccc(C)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 9290542 AINFAIUKXTUSAE-SVYISMGTSA-N 490.603 5.510 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)ccc21 9293642 KGRDGSIWJCHJAQ-UHFFFAOYSA-N 464.594 7.084 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N(C)[C@@H](C)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 9366574 CTXZJJFWKDSLMY-PMACEKPBSA-N 481.641 5.265 0 40 JKAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c(C(=O)c2ccccc2)c1 9367572 JCSGSPQITKYWGF-NHCUHLMSSA-N 490.625 5.145 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)C3CCC(N4C(=O)c5ccccc5C4=O)CC3)cc2)cc1 9371453 TVQBTGZPZYNOTP-UHFFFAOYSA-N 496.607 6.570 0 40 JKAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc3ccccc3c2)cc1 9391293 OBJCWGDYFXMYNY-MHZLTWQESA-N 483.564 5.684 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1 9408995 PRCTYOUIIJAJAO-AREMUKBSSA-N 457.530 5.690 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)s1 9424267 KNAWDMGNKHWVTC-GHTZIAJQSA-N 494.241 7.368 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N(CC)CC)cc21 9435501 MUKUFOJXOXYFRW-UHFFFAOYSA-N 458.599 5.237 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2C[C@H]2CCCO2)cc1 9580710 AOFIEIBFVZCVTE-RUZDIDTESA-N 485.609 5.775 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc(Cl)cc1F 9585516 DPMDPTITRGAXMI-UHFFFAOYSA-N 477.348 5.763 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccoc2CC3)cc1 9595539 KIMIZXAQQIJDHQ-UHFFFAOYSA-N 481.430 5.289 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)cc1 9669106 NOIMWOOYUKCMBB-UHFFFAOYSA-N 461.434 5.269 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C(=O)NC2CC2)c2ccccc2)n1-c1ccc(Cl)cc1 9669430 NJXWUJWZTSSZLA-HSZRJFAPSA-N 491.016 5.708 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c(C)n1Cc1ccco1 9684455 RNPVUOXOOLOEAU-QFIPXVFZSA-N 494.592 5.298 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4sc5ccccc5c4Cl)o3)n2)c(OC)c1 9742063 HBNFEBMDMSTLPK-UHFFFAOYSA-N 486.962 5.964 0 40 JKAB CCCCCC1CCC(c2ccc(-c3noc(-c4ccc(Br)cc4)n3)cc2)CC1 9762202 VMLRQBNZFFNOON-UHFFFAOYSA-N 453.424 8.020 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1 9906503 AQHLDPSDGJALSB-UHFFFAOYSA-N 482.359 5.393 0 40 JKAB COc1ccc(CN2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 9934005 CAAOKUDADJWHPQ-JOCHJYFZSA-N 498.366 5.368 0 40 JKAB CCN(CC)CCN(C(=O)c1cc(Cl)sc1Cl)c1nc2cc3c(cc2s1)OCO3 10066871 YEZIOHJMKAMTSO-UHFFFAOYSA-N 472.419 5.382 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc2oc(Cc3ccccc3)nc2c1 10120095 LFZDPDUAUYMGLI-NTCAYCPXSA-N 454.913 6.984 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCCSCc1ccccc1Cl 10332976 PQJBTDWQKUNNHM-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)c1 10434434 XYCUGQBIGSIBMF-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB O=C(CCCCC(=O)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1 11565610 PNZRHQKPWCKFGQ-UHFFFAOYSA-N 454.162 5.349 0 40 JKAB Cc1cc(N2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2cccc(OC(C)C)c2)no1 11614351 BESMGKGGTNMSSO-JOCHJYFZSA-N 464.905 5.588 0 40 JKAB O=S(=O)(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(Br)cc1 11758704 OWQBPQBEJJJEMM-UHFFFAOYSA-N 491.354 5.112 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)cs2)c(OC)c1 12210653 PMRPTZOXDWDEQP-UHFFFAOYSA-N 455.388 5.865 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2ccco2)cc1 12479533 ZVYVPZLJFWCDEP-XMMPIXPASA-N 466.603 5.572 0 40 JKAB CN1/C(=C2\C=NN(C)[P@]2(=Nc2ccc([N+](=O)[O-])cc2)N2CCOCC2)C(C)(C)c2ccccc21 12559167 DFZPDOXSYZTLMD-VEJILBAHSA-N 480.509 5.160 0 40 JKAB COc1ccc(/C=C2\SC(=O)N(CCCC(=O)Nc3ccc(Cl)cc3Cl)C2=O)cc1 12600569 NRASLCMPNQNRML-WQRHYEAKSA-N 465.358 5.457 0 40 JKAB CC(C)N(CCn1c(SCc2nnc(-c3ccccc3Cl)o2)nc2ccccc2c1=O)C(C)C 12800860 IVVAZEOWUCQSLA-UHFFFAOYSA-N 498.052 5.511 0 40 JKAB CC(=O)N(c1nc(/C=C2\N=C(c3ccc(OC(C)C)cc3)OC2=O)cs1)c1c(C)cccc1C 12878450 OEXSHYHVCQCBMY-XKZIYDEJSA-N 475.570 5.576 0 40 JKAB CCN(CC)Cc1nc(NCCSc2ccc(Br)cc2)c2c(C)c(C)sc2n1 13095872 XWQJFFWCVCOKNI-UHFFFAOYSA-N 479.513 6.117 0 40 JKAB CC[C@@H](C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1 13097102 GFLQENXAGQOQCX-OAQYLSRUSA-N 497.639 6.241 0 40 JKAB COc1ccc(-c2csc(NC(=O)COC(=O)c3oc4ccccc4c3CSC)n2)cc1 13134128 WYADLUGOGJLPKE-UHFFFAOYSA-N 468.556 5.223 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)n2)cc1C 13147650 NZKFTMBTLUYIRB-DEOSSOPVSA-N 469.610 5.715 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OC3c4ccccc4-c4ccccc43)cc2)C1 13149418 KLKYRKFTUGOGIT-RTBURBONSA-N 461.583 5.280 0 40 JKAB Clc1c(Br)cc(Oc2ccc(OCc3ccccc3)cc2)cc1Br 13150215 VQKKXKUMAZLYBI-UHFFFAOYSA-N 468.572 7.236 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)c1OC 13497833 URKXJSROESTCMX-XMMPIXPASA-N 498.670 5.198 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2ccccn2)cc1 13502358 ATQLKTIVDQELKN-MUUNZHRXSA-N 485.628 5.355 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 13556023 NAJHJSAUNUBDKN-HSZRJFAPSA-N 468.534 5.778 0 40 JKAB COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 13558214 YCBSMEKEDOHEQI-QHQGJMPNSA-N 470.738 7.178 0 40 JKAB biogenic,in-vitro CC[C@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N(c1ccccc1)S(C)(=O)=O 13711414 JVAXDUXGIHEPIQ-XTOQWRRBSA-N 466.647 5.338 0 40 JKAB Clc1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 13786850 BUULQEGIVKOLHY-CVDCTZTESA-N 483.749 6.074 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@@H](C)Oc1ccccc1 13850055 YDTWMGAFSFAXFA-CYBMUJFWSA-N 451.379 5.476 0 40 JKAB CCCCOCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(F)cc2)n(C)c2ccccc12 13943854 SBSSOONVJQTFNN-LJAQVGFWSA-N 470.588 6.736 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1ccc(-c2cccc(Cl)c2)o1 14271156 ABNIOXRLOXGNEY-UHFFFAOYSA-N 470.175 6.143 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)cc3)nc2c1 14275488 FAUVFMHIVWOATJ-MRXNPFEDSA-N 489.597 6.152 0 40 JKAB Cc1ccc(C(=O)[C@]2(C)[C@@H]3c4ccccc4OC(=O)[C@@]32C(=O)Oc2ccc(Br)cc2)cc1 14944496 GKTYJXHLNRCVOJ-MZBJOSPHSA-N 491.337 5.255 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccc(F)cc1 15783672 CAWFBIMXEDFTTE-PKTZIBPZSA-N 486.572 5.177 0 40 JKAB O=C(Nc1nc(N(Cc2ccccc2)Cc2ccccc2)nc(C(F)(F)F)n1)Oc1ccccc1 16157626 GCHGAFDJNYHATJ-UHFFFAOYSA-N 479.462 5.708 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 16322920 GGPPBSVNQHKOQL-SSDOTTSWSA-N 463.572 6.259 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Oc1ccccc1 16479232 YAUNOONJZLIAJX-UHFFFAOYSA-N 486.593 5.351 0 40 JKAB O=c1nc2n(c3sc4c(c13)CCCC4)[C@H](c1ccccc1)[C@H](Sc1ccccc1)CS2 16779158 YFWOPFLPBSMLDU-IFMALSPDSA-N 462.665 6.193 0 40 JKAB O=C1c2c(/C=C/c3ccc(Cl)c(Cl)c3)nc3ccccc3c2C(=O)N1CCN1CCCCC1 16929965 FMEXYMLLUKMJGC-PKNBQFBNSA-N 480.395 5.794 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSC2CCCCC2)cc1 16953485 GHLVMFFSDMOPKW-QHCPKHFHSA-N 487.463 6.201 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2c(Cl)cccc2Cl)cc1)S(=O)(=O)c1ccc(C)cc1 19938027 CHBBXYAMAKBOMD-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20049109 JHMPHMIONBLUDM-UHFFFAOYSA-N 498.004 5.019 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 20105528 OQXQJWVOEZXIBG-HSZRJFAPSA-N 452.576 5.209 0 40 JKAB Cc1ccc2c(c1)[nH]c1c(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)ncnc12 20442900 VBLVKWDFTGRTAN-HHHXNRCGSA-N 468.004 5.985 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)cc(C)c4OC)cc3n2)cc1 20610120 FMRMJLUEROGIGV-UHFFFAOYSA-N 465.351 5.315 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](CC(C)C)C(=O)N12)C(=O)Nc1ccc(C)c(Cl)c1 21936697 YHMGIONWUFQXNA-SFTDATJTSA-N 483.037 5.804 0 40 JKAB Oc1c([C@H](c2cccc(F)c2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ncnn12 22031244 MZGKKGMQMHGFJE-VWLOTQADSA-N 499.615 5.132 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)N[C@H](CC(C)C)c3ccccc3)cc2)S(C)(=O)=O)c1 22517436 NMLZIOXQHOUPMP-AREMUKBSSA-N 464.631 5.478 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cc(C)c(I)cc2C)cc1Cl 22529187 UEGCAESVIWHMJB-UHFFFAOYSA-N 450.103 5.476 0 40 JKAB Cc1cc(C)cc(NC(=O)Cc2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)c1 24970019 RFOZGUQUGIGFPS-UHFFFAOYSA-N 463.386 5.592 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1C(=O)N1CCCCCC1 26120022 OEMYZEQGKVLDAB-UHFFFAOYSA-N 453.029 5.187 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CCCn2c(C)csc2=O)c1 26362709 UFIMWMRXKDGAJX-UHFFFAOYSA-N 466.481 5.457 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2Cl)cc1C 27020023 RNRJMPBYCQAQEU-SWDTZWKESA-N 473.960 5.353 0 40 JKAB CN(c1ccc2sc(C(=O)Nc3ccc(F)cc3)cc2c1)S(=O)(=O)c1ccc(F)cc1 28209094 VIGCNLBGKUXICZ-UHFFFAOYSA-N 458.511 5.257 0 40 JKAB Cc1cc2oc(C(=O)NC[C@H](c3ccc(C(C)C)cc3)N3CCCCC3)cc(=O)c2cc1Cl 28292692 PIBXSHJKPDRTQB-HSZRJFAPSA-N 467.009 5.835 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)c(C)c1 33597492 HSRQPIJXTTXRRP-GOSISDBHSA-N 472.994 5.014 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1cccc(Cl)c1 35087474 DDULGFIFOOJJIJ-QFIPXVFZSA-N 483.977 5.125 0 40 JKAB COC(=O)C[C@]1(C)C(C(C)(C)C(=O)OC)=CC[C@@H]2[C@@H]3CC[C@@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]21 36371355 MGWDQABSOUWUTG-MYPIPJIISA-N 488.753 7.606 0 40 JKAB CC(C)C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccccc1 38755626 MWHGPNJXXCRDPG-WMZHIEFXSA-N 497.488 5.439 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2ccccc2Br)cc1 40485311 NFUPWSALGVLKIX-JOCHJYFZSA-N 450.332 5.511 0 40 JKAB COc1ccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)[C@@H]2c2ccccc2Br)cc1 40485390 ORTMGYAMFFHTQP-QHCPKHFHSA-N 464.359 5.819 0 40 JKAB O=C(CCc1cccc(Oc2ccc(F)cc2)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 44450288 NRHXTCPRZFAGRG-UHFFFAOYSA-N 473.470 5.313 0 40 JKAB COc1ccc(CC(=O)N2CCC(c3nnc(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1 57761784 UNOZKAVTKPRULY-UHFFFAOYSA-N 464.569 5.163 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2s1)c1ccc(F)cc1 59489728 FZIBROFCKFKPNC-UHFFFAOYSA-N 491.396 6.970 0 40 JKAB Cc1ccc(-n2ncc(C(=O)Nc3ccnc(Sc4ccccn4)c3)c2C(F)(F)F)cc1 60340618 DHNOVKXBVRSNJU-UHFFFAOYSA-N 455.465 5.393 0 40 JKAB CCOc1ccc(-n2c(SCc3nnc(Cc4ccccc4)o3)nnc2-c2cccc(OC)c2)cc1 62579888 VFICSMJAUZUEPN-UHFFFAOYSA-N 499.596 5.608 0 40 JKAB CSc1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc(C)cc2)cc1 64558321 PQOHAZNSJFLUHW-QHCPKHFHSA-N 479.623 5.352 0 40 JKAB O=C(c1cnc2ccc(F)cc2c1Nc1ccc(OCc2ccccc2)cc1)N1CCCCC1 64819985 FFDHTEHYXYBMLJ-UHFFFAOYSA-N 455.533 6.323 0 40 JKAB O=C(CSc1nccn2nc(-c3cccs3)cc12)Nc1ccc(Br)cc1F 67290109 XAFLFIQIDLAKDS-UHFFFAOYSA-N 463.357 5.090 0 40 JKAB CC(C)[C@H](NCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)c1ccc(C2CCCCC2)cc1 84456268 YARKIBQPHNEDBU-VWLOTQADSA-N 477.070 5.717 0 40 JKAB CSc1ccc(C2=C(C(=O)Nc3ccc(C)cc3C)[C@H](C)Nc3nc4ccccc4n32)cc1 96191723 RHCVEXYIAMCUSB-SFHVURJKSA-N 454.599 6.087 0 40 JKAB COc1cc(-c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 96308057 SBLXLYCIOLISCT-UHFFFAOYSA-N 478.173 6.887 0 40 JKAB CCOc1ccc(-n2cc(-c3nc(-c4ccccc4Br)no3)c3ccccc3c2=O)cc1 96324293 RHVYGMYFMLDSHF-UHFFFAOYSA-N 488.341 5.869 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/Nc1ccc(Oc2ccccc2)cc1 100278196 GTSBCSSTRUOSQJ-WUKNDPDISA-N 482.492 5.554 0 40 JKAB O=C1/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)NC(=S)N1C1CCCCC1 105017985 CKANQYUSKAJWTA-STZFKDTASA-N 471.420 5.418 0 40 JKAB O=C1S/C(=C\c2ccc(I)cc2)C(=O)N1Cc1c(F)cccc1Cl 106735225 PHPNQRSQZDKPNW-NVNXTCNLSA-N 473.694 5.320 0 40 JKAB Fc1ccc(NCc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)cc1Cl 107043350 SDLBXJYHHNSSAF-UHFFFAOYSA-N 460.763 8.130 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118923185 CACJBZFPYKHUDV-RTTISAPCSA-N 455.815 8.962 0 40 JKAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc(C)c4)C3=O)o2)cc1 214624510 OUPJLSXWDRYJGB-LFVJCYFKSA-N 475.566 6.448 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1Cc1c(Cl)cccc1Cl 214717164 NOAOROVYMIBTIE-DJKKODMXSA-N 499.202 7.797 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 222859628 IUXULNXTPJIRDO-IBGZPJMESA-N 451.010 5.758 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 222861224 XHWACCQHMMMLAM-SFHVURJKSA-N 459.030 5.348 0 40 JKAB COc1cccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 223028611 AVSRKBXLGNRDPW-MRXNPFEDSA-N 481.033 5.053 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 223070334 REKQQXIDEPEXFW-DLBZAZTESA-N 451.007 5.044 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1Cl 223088267 CKWAJJBNLXSYIH-XZOQPEGZSA-N 455.002 5.970 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 223419680 IHQIDFMKRBNTEZ-VWLOTQADSA-N 478.976 5.111 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC 223541355 DXYMDXNZYBQHFL-IBGZPJMESA-N 481.420 5.103 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 223789798 PTNBAEPGMGHAHP-UHFFFAOYSA-N 471.450 5.520 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 223888261 PGDVVESBMSKISM-JOCHJYFZSA-N 499.866 6.058 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1C 223964728 VWLGTJKVAZPORT-GOSISDBHSA-N 461.433 5.629 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 223968890 IUQJARXAZJVUFK-UHFFFAOYSA-N 499.445 5.005 0 40 JKAB Cc1cccc(Nc2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCCCC3)cn2)c1 224004654 GPLZOCJNDLMRNB-UHFFFAOYSA-N 465.066 6.976 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 224218047 GEWWBWYNAHLSNE-LOSJGSFVSA-N 469.566 5.834 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1 224241646 ABDUYMWTSMDQIZ-SANMLTNESA-N 479.020 5.194 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)c1 224321684 JMMIFSKMRDUUEO-CLJLJLNGSA-N 482.609 5.453 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 224359922 FRMFUAGKDDRROP-MHZLTWQESA-N 492.660 5.615 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224376375 YKZOJBVZTQMPSZ-GOSISDBHSA-N 493.475 5.859 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224382950 RSGHBLDAJYSCDT-RRPNLBNLSA-N 497.620 6.649 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224389405 NXATWBLWHYWPSR-QGZVFWFLSA-N 497.488 5.425 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)c1 224477205 OEPNSFHLAPBHIF-GOTSBHOMSA-N 475.957 5.870 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 224490793 ATMAVSXYRHIHEH-JOCHJYFZSA-N 497.850 5.892 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 224579274 VHFFTGWDJAPRLJ-NSOVKSMOSA-N 476.605 6.211 0 40 JKAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2C)cc1 224687861 KREWLSJRKXGYBC-CLJLJLNGSA-N 454.599 6.181 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224769363 QZSREKULWVUJOH-NDEPHWFRSA-N 488.697 5.950 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 224790406 QNRRHWCBHDKJLC-LJQANCHMSA-N 459.055 5.439 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 224799010 XAQJKMKQYCSHKG-QHCPKHFHSA-N 463.449 5.732 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846127 KVGCSFJSAGFZKQ-SANMLTNESA-N 463.021 5.356 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1 225100786 ORQUOSZMNMHEAY-SANMLTNESA-N 466.691 6.042 0 40 JKAB COc1cccc(CN(C(=O)CCSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225116449 FNQYNOCZTWOVNF-HHHXNRCGSA-N 490.669 5.342 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CC)c2C)cc1C 225155493 TVRNIANHSUAHRA-LOSJGSFVSA-N 461.635 5.354 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1OC 225183092 YNHBNMPCVBPKGJ-ZEQRLZLVSA-N 477.634 5.172 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1 225204097 CAIOIMXSNZBEPG-IBGZPJMESA-N 471.439 5.248 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 225204421 JKOIRWQEVRXBOX-ZWKOTPCHSA-N 481.489 6.198 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 225222202 RWDKHICRYVULSI-RUZDIDTESA-N 451.010 5.759 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 225226904 JDAGRRKHJPIMJF-LJQANCHMSA-N 471.439 5.166 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)cc1)Nc1ccccc1 225533590 YBZMQIYAVLEIGW-IZZNHLLZSA-N 485.588 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 225694522 CNXRHYPBGLJFJR-AVRDEDQJSA-N 479.448 5.711 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225757084 CRXMQXHEUGTOFI-MUUNZHRXSA-N 486.656 5.403 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2c(C)cc(C(C)C)cc2OCC(=O)O)C1 257224290 FBDVOXOHNIRRHK-ZEVJAHDQSA-N 457.542 5.209 0 40 JKAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3ccccc3Cn3ccnc3C)CC2)n1 257302919 SEZXRHBNYUHRKK-UHFFFAOYSA-N 467.573 5.150 0 40 JKAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCC4(CC3)CO[C@@H](Cc3cccc(F)c3)C4)c2)n1 257310823 UGTPPVIORUCHHE-VWLOTQADSA-N 474.580 5.230 0 40 JKAB COC(=O)c1cccc(Cn2cc(/C=C3\NC(=O)N(Cc4ccccc4Cl)C3=O)c3ccccc32)c1 408545268 XEFRWHQXKSCDHB-OYKKKHCWSA-N 499.954 5.223 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)cc(Cl)c2O)C(=O)O)o1 408634711 WTAWCNWJNQYCHD-RZNTYIFUSA-N 473.721 5.629 0 40 JKAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)CC1=O 408639313 FQCBCOVCBZFDGL-DEOSSOPVSA-N 484.640 7.027 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H](C)C=CC[C@H]2C1=O 408644173 GXFKOUWTYFQCOL-PYYHNFOQSA-N 499.394 5.209 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)cc2)c1 408680581 NUAOPRJOSNZOHJ-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1C 408682404 YCSXRQJETQWIFB-FQEVSTJZSA-N 474.582 5.663 0 40 JKAB O=C(NCCC1=CCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705105 YDZRFLIWYBKAHW-RUZDIDTESA-N 455.023 5.735 0 40 JKAB COc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)c1 408719148 HLLBOTXPMRUBER-UAPGQXJBSA-N 463.533 5.021 0 40 JKAB CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1OCC 408805539 GLEIZNSAHXRSBD-FXXWCRQVSA-N 465.639 6.538 0 40 JKAB CCCc1sc(NC(=O)c2ccc(Br)cc2)nc1-c1cc(OC)ccc1OC 408823645 OCUDKUBVFMJDED-UHFFFAOYSA-N 461.381 5.795 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)SCc2ccccc2)cc1 408921664 BYKGSIVTWKRKCZ-SFHVURJKSA-N 470.616 5.065 0 40 JKAB Cc1ccc(COc2ccc([C@@H]3Nc4c(C(=O)O)cccc4[C@H]4c5ccccc5C[C@@H]34)cc2)cc1 408995727 MZBOSMXKXDYFMN-NLDZOOGBSA-N 461.561 6.743 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 409006950 SXSLYKKJSAVNKR-UHFFFAOYSA-N 495.403 5.525 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1Cl 409019467 ZGBOLYVLQKWFHR-GJUHEBOISA-N 479.385 5.846 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)Cc2ccccc2)c(C)c1 409057453 QFGUHJSLCUALKH-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(CC)cc2)cc1 409100040 PJPBCULXYANRCG-UHFFFAOYSA-N 477.033 6.443 0 40 JKAB Cc1c(/C=C2\Sc3ccccc3NC2=O)c2ccccc2n1Cc1ccc(Br)cc1 409108656 YBCROECNUZWRPW-OYKKKHCWSA-N 475.411 6.846 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1Cl 409108950 ZSSIEQPLSSGJEV-RGVLZGJSSA-N 469.324 5.678 0 40 JKAB CCOc1cc(CNc2ccccc2C)cc(I)c1OCc1ccccc1 409113664 FIABDKAHBYKJDQ-UHFFFAOYSA-N 473.354 6.189 0 40 JKAB Cc1ccc(COc2c(Br)cc(Br)cc2CNc2ccc(C)c(C)c2)cc1 409121150 YSMCSXKMVMJDFN-UHFFFAOYSA-N 489.251 7.328 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3Cl)C2=O)c1 409150777 DQQHLEAWQBRWEW-FRKPEAEDSA-N 453.372 5.390 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1OC 409179767 SZTPJGZZKBOILL-RIWZNOJBSA-N 468.575 5.164 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)N1c1ccc(Cl)cc1 409196235 UTOZNXVMJNLFJP-PCLIKHOPSA-N 471.965 7.313 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O 409212918 SEQHVIATYUDZPR-WGARJPEWSA-N 498.604 6.078 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)cc1 409326276 JGAPJLAZHBPAQQ-UHFFFAOYSA-N 498.910 5.201 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)cc1 409334370 XIWFEPCEFXZICE-UHFFFAOYSA-N 452.561 5.065 0 40 JKAB O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)Cc1cccc(Cl)c1)CC2 643557982 DBPQXPYFNJDPNY-UHFFFAOYSA-N 489.443 5.528 0 40 JKAB CN1CCCCN(C(=O)Cc2ccccc2Br)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562022 IHZRGUBILDTSJN-VWNXMTODSA-N 499.449 5.076 0 40 JKAB CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cn(Cc2ccccc2)c2ccccc12 622451 DQINTUMABDETLO-BUVRLJJBSA-N 457.986 5.947 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2s1)NC[C@@H]1CCCO1 707426 KXHAZUOSQYKNCN-AWEZNQCLSA-N 496.441 5.243 0 40 JKAB O=C(NC1(C(=O)Nc2ccccc2)CCCCC1)c1cccc(N2C(=O)CS[C@@H]2c2ccccc2)c1 716468 JBZRPMVGZNKMND-HHHXNRCGSA-N 499.636 5.537 0 40 JKAB Cc1cccc(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)n1 845216 QQWZMACXVJLZIL-UHFFFAOYSA-N 476.256 5.133 0 40 JKAB CC1(C)C[C@@]2(C[C@H](c3ccccc3)c3ccc(OC(=O)c4ccccc4)cc3O2)NC(=S)N1 881824 NYJJFHMASJKIOR-AMGIVPHBSA-N 458.583 5.163 0 40 JKAB COc1cc(Cl)c(S(=O)(=O)NCCc2c(C)[nH]c3ccc(Br)cc23)cc1Cl 1072132 LSLGLWAHBSWTLH-UHFFFAOYSA-N 492.222 5.075 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccccc3OC)c(=O)[nH]c2c1 1327564 QUPIFPFHXTVPLH-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)Nc2ccc(OC)cc2)cc1 1353233 JIXATPBJOALPOR-UHFFFAOYSA-N 457.530 5.088 0 40 JKAB CC(=O)c1cccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NCc2ccco2)c2ccccc2)c1 1365028 JPPAKSQFFXIGQE-DEOSSOPVSA-N 487.581 5.260 0 40 JKAB Cc1nc(C)c(C(=O)N(c2cccc(Cl)c2)[C@H](C(=O)NCc2ccco2)c2ccccc2)s1 1365031 CRBHNFZUNJBIDL-QFIPXVFZSA-N 479.989 5.711 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc3c4c(-c5ccc(F)cc5)csc4ncn23)cc1 1373430 LXPLZPRZXLFVDY-UHFFFAOYSA-N 479.562 5.275 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(F)c2)N(c2ccc(Br)cc2)C3=O)cc1 1404620 YABVJUILBVOPKY-XMMPIXPASA-N 492.348 6.127 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 1409919 KWHSVCHWPHPIIE-LJAQVGFWSA-N 478.548 5.367 0 40 JKAB CCOC(=O)[C@@H](CC)Oc1ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc2c1 1770040 LSWNHVAEXKNBGM-QGZVFWFLSA-N 450.409 5.633 0 40 JKAB CC(C)(C)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)C4CCCCC4)ccc3c2=O)cc1 1807484 PEENDRIYVWQELE-UHFFFAOYSA-N 488.502 7.387 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(Cl)c(Cl)c4)c3)nc2c1 1865206 CMJXFRJEIKXFOY-CYBMUJFWSA-N 473.787 8.221 0 40 JKAB C[C@]1(C(=O)Nc2nc(-c3cccc4ccccc34)cs2)CC1(Br)Br 2091495 GIGAAQXJNWKURN-QGZVFWFLSA-N 466.198 5.798 0 40 JKAB Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N32)cc1 2104549 UYLVNWIGHRZTTD-LBNVMWSVSA-N 453.586 5.052 0 40 JKAB biogenic CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C 2149841 VUARJHKXVUEBJO-JOCHJYFZSA-N 479.573 5.599 0 40 JKAB biogenic CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4cccc(Cl)c4)o3)ccc21 2184315 UMWMOLCPEVQKEE-UHFFFAOYSA-N 462.962 6.249 0 40 JKAB Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(SC(=S)N3CCC(C)CC3)n2)c1 2238279 WTRSGHGHXFOBGR-UHFFFAOYSA-N 464.664 6.085 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1C 2338200 NZALRDWDMUJGCA-UHFFFAOYSA-N 473.385 6.098 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 2357639 ROHCQQYXFWEPDA-UHFFFAOYSA-N 489.453 6.266 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1c(-c2ccccc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 2406045 ZITIAZSORKKRSS-UHFFFAOYSA-N 465.984 7.317 0 40 JKAB Cc1cc(C)n(-c2nc3sc4c(c3c3nnc(SCc5ccc(F)cc5)n23)CC(C)(C)OC4)n1 2408656 YODJREKUMUTVIT-UHFFFAOYSA-N 494.621 5.424 0 40 JKAB COC(=O)c1c(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)sc2c1CC[C@@H](C)C2 2636972 VKWOXIZCPBHTHR-SECBINFHSA-N 462.782 5.637 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2703889 FJJRDSGPRRJPKZ-JOCHJYFZSA-N 460.555 5.632 0 40 JKAB CC(C)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2704336 XUNWIFHAUPTVOP-RUZDIDTESA-N 453.494 5.391 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](Nc2ccccn2)c2cccc(Br)c2)c1C 2709621 YLYQPDXLTCRYGH-NRFANRHFSA-N 482.403 6.569 0 40 JKAB O=C(NCc1cccs1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 2756351 DYMXTCHODIDHLD-HOCLYGCPSA-N 485.329 5.297 0 40 JKAB Cc1cccc(-n2nc3c(c2NC(=O)c2ccccc2I)CSC3)c1C 3008311 ZMCFKFYDJVBDBC-UHFFFAOYSA-N 475.355 5.093 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4Cl)cc3N2)cc1 3011563 PZOFPZSOJZPNDW-HKUYNNGSSA-N 464.875 5.135 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)c(C)c4)c3N2)cc1OC 3012402 PQPVJEHOYMLWMF-WIYYLYMNSA-N 474.483 5.430 0 40 JKAB O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 3193690 IBFINLBHJZTJEA-MFOYZWKCSA-N 453.108 6.905 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3256508 SOTOKPFVSMYSLW-INIZCTEOSA-N 471.479 6.153 0 40 JKAB CCCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1c(CC)cccc1CC 3291096 QSSBZJPMNMPUAP-UHFFFAOYSA-N 491.488 6.374 0 40 JKAB COc1ccc(-n2c(SC[C@@H]3CCCCO3)nnc2-c2ccc(C(C)(C)C)cc2)cc1Cl 3293695 CHQIRJOQLRVMGT-FQEVSTJZSA-N 472.054 6.555 0 40 JKAB Cc1cc(C(=O)CSc2nnc(COc3ccccc3Cl)o2)c(C)n1Cc1ccco1 3318297 MDZMJEBSIMMCNX-UHFFFAOYSA-N 457.939 5.337 0 40 JKAB O=C(OCc1c(Cl)cccc1Cl)c1cc(-c2cccc(Br)c2)nc2ccccc12 3319929 FWHWDZWFKKONOD-UHFFFAOYSA-N 487.180 7.328 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)c1C 3351609 YSXNIAKXNRNPEY-LJQANCHMSA-N 490.629 5.544 0 40 JKAB COc1ccc(-c2nnc(SCc3cc(=O)oc4cc(C)ccc34)n2CCc2ccccc2)cc1 3365014 NJCDDCCLDXUENU-UHFFFAOYSA-N 483.593 5.904 0 40 JKAB CCOc1ccc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 3401233 AHBAONPLAZFRSX-UHFFFAOYSA-N 459.527 5.037 0 40 JKAB O=C(Nc1nc(-c2ccccc2Cl)cs1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 3428864 LXELAHVDHPXDDA-HXUWFJFHSA-N 463.946 5.262 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1 4090906 LVGJWJNATDCYBL-UHFFFAOYSA-N 491.613 5.380 0 40 JKAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)c1ccccc1 6144534 AHIFDVPPABCIJE-AWEZNQCLSA-N 478.353 5.222 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)N[C@H](C)c3ccccc3)cc12 6321868 OQEFUYXUKORMAG-HXUWFJFHSA-N 473.617 5.922 0 40 JKAB CCOc1ccc(NC(=O)CSc2cc(C)nc(SCC(=O)c3ccc(C)cc3)n2)cc1 6601139 NEFHCOLOIXCCGX-UHFFFAOYSA-N 467.616 5.198 0 40 JKAB CCCCSc1nnc2c(n1)O[C@H]([C@@H]1CC=C(C)C[C@@H]1C)Nc1ccc(Br)cc1-2 8452857 UHCQCXZPMIPCEM-YYFZDKIDSA-N 475.456 6.316 0 40 JKAB CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 8455890 QJRWJSAEZKPDSG-OALUTQOASA-N 451.544 5.575 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)NCc1ccc(Cl)cc1 8592763 VGTRZYQLGJRZIC-UHFFFAOYSA-N 476.410 5.163 0 40 JKAB COc1cccc(C2=NN3[C@H](C2)c2cccc(OC)c2OC32CCN(Cc3ccccc3)CC2)c1 8717744 KGUQZSAYQSESMF-AREMUKBSSA-N 469.585 5.240 0 40 JKAB O=C(c1ccccc1)[C@H]1[C@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 8742939 RZUGCPXSWKNNQI-ACXCVDCASA-N 486.527 5.136 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 8744463 MJIMMXRDPQQIMF-CAFXQFFASA-N 482.605 5.337 0 40 JKAB CC(=O)Oc1ccccc1/C=C/c1cc(C(F)(F)F)n(-c2nc(-c3ccccc3)cs2)n1 8754072 WHYYUHCMEZTQJE-VAWYXSNFSA-N 455.461 6.110 0 40 JKAB CSc1ccc([C@@H](CC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(Br)c2)cc1 8783294 AAUGNXNWZWVJKX-XMMPIXPASA-N 482.487 7.895 0 40 JKAB O=C1N[C@H](c2ccc(-c3ccccc3Cl)o2)[C@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 8915328 KUYQRMQSFAKNDF-OPYAIIAOSA-N 499.272 5.357 0 40 JKAB Cc1ccc(-n2nc3c(c2NC(=O)C2(c4ccc(Cl)cc4)CCCC2)C[S@](=O)C3)c(C)c1 8919793 RFCSRCJVUUUYQH-JGCGQSQUSA-N 468.022 5.355 0 40 JKAB COc1ccc2o/c(=N\c3ccc(C)cc3)c(C(=O)Nc3nc(-c4cccs4)c(C)s3)cc2c1 9059431 JTJVEQFVEZUDCP-RFBIWTDZSA-N 487.606 6.728 0 40 JKAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCCCOc4ccc(Cl)cc4)nnc23)cc1 9124808 SOCANXQQDFTSDU-UHFFFAOYSA-N 492.988 5.257 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC(C)C)cc2)cc1 9216552 IIWIQSZPXHXEAZ-XNMGPUDCSA-N 462.977 6.768 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4ccccc4Cl)nc13)O2 9235109 QHIGDZDBJUSDNB-JOCHJYFZSA-N 491.942 5.620 0 40 JKAB COc1ccc(C=C(C(=O)Nc2ccccc2Cl)C(=O)Nc2ccccc2Cl)cc1O 9244568 HMECRNSQXZVEPW-UHFFFAOYSA-N 457.313 5.368 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2cccc(OC)c2)cc1 9309525 FJKMFCGVWSKAMY-UHFFFAOYSA-N 488.613 5.608 0 40 JKAB Cc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3ccc(C)cc3)C2)cc1 9310835 XVFMQZFQIXAVSB-GDLZYMKVSA-N 489.022 7.923 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCCc4ccccc4)n12)[C@H](C)CCC3 9345096 OMRAOYNZTKACSW-OAHLLOKOSA-N 454.690 6.616 0 40 JKAB CC(C)OCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 9355573 ATLIWBVSINTWRX-HHHXNRCGSA-N 493.434 7.502 0 40 JKAB COc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccccc3Oc3ccccc3)sc2c1 9402057 OUNWZXCCEDCMEP-UHFFFAOYSA-N 467.550 6.339 0 40 JKAB Cc1ccc(Cl)c2sc(N(Cc3ccccn3)C(=O)c3ccccc3Oc3ccccc3)nc12 9402760 JUNBMYNTPBGBAX-UHFFFAOYSA-N 485.996 7.292 0 40 JKAB CCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(OC)cc4)c3N2)cc1 9410430 YSDVNFWVVPHGFX-LEWJYISDSA-N 458.484 5.044 0 40 JKAB COc1ccc2nc(SCC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)[nH]c2c1 9425064 FPIZQXXWMKKCOI-UHFFFAOYSA-N 460.584 5.887 0 40 JKAB COc1ccc(-n2c(=O)c3ccccc3n3c(S[C@H](C)C(=O)c4cc(C)c(C)cc4C)nnc23)cc1 9496225 DVSYWWSDKWBZON-LJQANCHMSA-N 498.608 5.331 0 40 JKAB Cc1ccc(-c2[nH]c(-c3ccc(F)cc3)nc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 9512832 CBMYKFAOQAJVKP-UHFFFAOYSA-N 475.545 5.693 0 40 JKAB O=C(/C=C/c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1nc2ccsc2c(=O)[nH]1 9513694 UXMGGKWOKLGIAG-DHZHZOJOSA-N 469.488 5.246 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1nnc(-c2ccc(F)cc2)o1 9533268 CYPUXTVONOTPNV-ZDUSSCGKSA-N 471.945 5.888 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)N(C1CCCCC1)C1CCCCC1 9630883 WTLRALMWGNNBEH-NRFANRHFSA-N 488.723 5.772 0 40 JKAB COc1cc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)cc(Br)c1O 9763550 LIGURYVQDCMVBO-UHFFFAOYSA-N 475.386 6.923 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@@H]4C)c(Cl)c3N2)cc1 9781061 OXIAARDTXJYHNH-APHBMKBZSA-N 456.896 5.220 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCc3cccc4ccccc34)cc2)n2ncnc2N1 9908193 RUHPMFSOOWQPFZ-MUUNZHRXSA-N 487.563 5.938 0 40 JKAB COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)CSc3ccccc3)nc12 10187740 BMRFJWLONYUYOO-UHFFFAOYSA-N 451.573 5.034 0 40 JKAB CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1 10253052 LBQKMXLASKZBHO-UHFFFAOYSA-N 455.388 5.092 0 40 JKAB Oc1nnc(-c2ccc(Cl)cc2Cl)c2c1Nc1nnnn1[C@H]2c1ccc(Cl)cc1Cl 10298308 NFFQWYJVSNXTQV-INIZCTEOSA-N 481.130 5.144 0 40 JKAB COc1ccc(-c2c/c(=N\c3ccc(OC)cc3OC)c3cc(Br)ccc3o2)cc1 12082722 LNYCBMSXDLSUMZ-YYADALCUSA-N 466.331 6.121 0 40 JKAB COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN23)ccc1OCc1ccccc1 12194502 LWCKSRPSLLQXBB-VIZCGCQYSA-N 462.549 6.517 0 40 JKAB COc1ccc([C@@H]2SCC(=O)N2c2ccc(N3C(=O)CS[C@@H]3c3ccc(OC)cc3)cc2)cc1 12436761 HANDNWHGYQXGFV-WMPKNSHKSA-N 492.622 5.261 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(Br)cc2F)cc1)S(C)(=O)=O 12463046 QMLRICJFDZUALX-UHFFFAOYSA-N 491.382 5.115 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1 12476026 QGFUJRATJURJMO-HHHXNRCGSA-N 494.632 5.657 0 40 JKAB Cc1ccc([C@@]2(C(F)(F)F)NC(=O)n3c(nc(-c4ccccc4)c3-c3ccccc3)S2)cc1 12523719 DFPVTRHZXDEVDC-XMMPIXPASA-N 465.500 6.604 0 40 JKAB O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC(c1ccccc1)c1ccccc1 12555483 UIMKHMKCYZYPKX-UHFFFAOYSA-N 477.633 6.277 0 40 JKAB O=C1/C(=C\Nc2c(Cl)cccc2Cl)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 12558597 RGBKFMWESCQYTA-QINSGFPZSA-N 477.269 6.652 0 40 JKAB O=C(/C=C/c1cccc(F)c1)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl 12573292 AOHMCEPPFHLLFJ-NYYWCZLTSA-N 465.333 5.585 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)cc1)C1CCC(C(=O)Nc2ccc(N3CCCCC3)cc2)CC1 12614591 NPOBDLNQBOBVKY-UHFFFAOYSA-N 488.676 6.051 0 40 JKAB Cn1c(Cc2ccccc2)nnc1SCc1nc2cc(Cl)ccc2n1Cc1ccccc1 12801554 TZMKSDYTFXGJHM-UHFFFAOYSA-N 460.006 5.750 0 40 JKAB CC1CCN(C(=O)[C@@H](C)OC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc(Cl)cc2)CC3)CC1 13040507 AAIPCQMJCKWUIG-OXMAITBSSA-N 489.015 6.179 0 40 JKAB COc1ccc(-c2nc(COC(=O)c3c4c(nc5ccccc35)CCCCC4)cs2)cc1OC 13055982 FUQAAACNBSKJEU-UHFFFAOYSA-N 474.582 6.001 0 40 JKAB CC(C)N(CCn1c(SCc2ccc(Cl)cc2Cl)nc2ccccc2c1=O)C(C)C 13075736 BMQXZTWZHJXYMQ-UHFFFAOYSA-N 464.462 6.114 0 40 JKAB CC[C@H](C)c1ccc(N/C=C2/C(=O)N(c3ccc(OC)c(OC)c3)C(=O)c3ccccc32)cc1 13129377 LCERGDQBMGVZQJ-KHCKMINHSA-N 456.542 5.857 0 40 JKAB CCOC(=O)c1sc2nc(C)nc(S[C@H](C)C(=O)N[C@@H](C)CCc3ccccc3)c2c1C 13134806 UCCZNCCAVUIHQP-GOEBONIOSA-N 471.648 5.103 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(Cl)cc2)cc1 13498031 TYWYNBHHNBJBCQ-RUZDIDTESA-N 483.033 5.786 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccc(F)cc1 13498169 OGBIYOVLUUBFJH-XMMPIXPASA-N 454.542 5.402 0 40 JKAB Cc1sc2nc(C34CC5CC(CC(C5)C3)C4)nc(SCC(=O)N3CCCC[C@@H]3C)c2c1C 13510510 OCTKKHBPWQIUKG-AHMCPXQXSA-N 469.720 6.269 0 40 JKAB Cc1cc2c3c(c1)[C@]1(NCCc4c1[nH]c1ccccc41)C(=O)N3C1(CCCCCC1)CC2(C)C 14162405 KCTCKOKFTBTJBQ-SSEXGKCCSA-N 453.630 5.987 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)ccc1Br 14269514 UJRPKTFNHVHDTA-UHFFFAOYSA-N 455.377 5.463 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14274793 ADYZZHIQYILAIK-UHFFFAOYSA-N 494.614 7.340 0 40 JKAB COc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)ccc1OC1CCCC1 15107440 OHXWBDFCECUCAF-SFHVURJKSA-N 463.555 5.917 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2cccc(Cl)c2)c1 15913770 FJZJVVGOTLMVQR-KDURUIRLSA-N 469.054 6.086 0 40 JKAB COc1ccc(/C=C/C(=O)Oc2ccc([C@@H]3N=C(O)c4c(sc5c4CC[C@H](C)C5)N3)cc2)cc1 15947553 HJHXAMYBDYSXAP-SJZVDKCFSA-N 474.582 5.929 0 40 JKAB CC(C)c1ccccc1-n1c(SCc2ccc(Br)cc2)nnc1-c1cccnc1 15982188 SCUKYRZGQPQIRE-UHFFFAOYSA-N 465.420 6.508 0 40 JKAB COc1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)cc1OC 16227416 NOBINTGJCWARAH-UHFFFAOYSA-N 456.380 5.378 0 40 JKAB Oc1nc(/C(Cl)=C/c2cccc(/C=C(\Cl)c3nc(O)c4ccccc4n3)c2)nc2ccccc12 16441314 SWROXAKFNCEVNU-AXPXABNXSA-N 487.346 6.458 0 40 JKAB Cc1cccc(-n2c(CSc3ccccc3)nn(CC(=O)Nc3c(C)cccc3C)c2=S)c1 16769530 SCOQMHXKGIKKJY-UHFFFAOYSA-N 474.655 6.260 0 40 JKAB COc1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CC(=O)Nc2ccc(C)cc2)c1=S 16769615 OHGVAGHTNMATQL-UHFFFAOYSA-N 499.423 6.333 0 40 JKAB Cc1cc(Nc2ccccn2)n(-c2ccc(S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)n1 16778278 LHKXCVNOEAMTPX-UHFFFAOYSA-N 466.566 5.819 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(Nc4ccccc4)n3)cc2)cc1C 17011352 AMVIKVJMSAUBJH-UHFFFAOYSA-N 475.574 5.390 0 40 JKAB COc1ccccc1-c1noc(CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)n1 18763231 RHXKIMOLTWEBGQ-UHFFFAOYSA-N 456.527 5.045 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 20050049 JYTVCHCIAMAXJD-SANMLTNESA-N 480.630 5.281 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 20151091 QNSFGWKILWFRSS-YRNVUSSQSA-N 487.861 7.023 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 20234325 NLRVNAXBGKXSQN-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 20611168 HOKRLWFKXUVMOB-ZDUSSCGKSA-N 459.308 5.581 0 40 JKAB CCOC(=O)c1nnc2c(-c3ccc(F)cc3)c(CC)nn2c1CSc1ccc(Cl)cc1 20797745 DNVYBHBIRLCWJC-UHFFFAOYSA-N 470.957 5.615 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CN1C[C@H](C)O[C@@H](C)C1 21540069 BKNYJMHKWWKAEI-OALUTQOASA-N 478.614 5.307 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)COc4ccc(C5CCCCC5)cc4)ccc3o2)c1 21579438 GMMIIFMVUYJINC-UHFFFAOYSA-N 456.542 6.569 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)n1-c1ccccc1 22206188 AUVIIJROQOPCNW-UHFFFAOYSA-N 494.620 6.176 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc1 22531238 LWRMIRUVQNIWNP-MRXNPFEDSA-N 450.991 7.148 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1c(F)c(F)c(F)c(F)c1F 22535988 GUJWWXAYTDLGCA-UHFFFAOYSA-N 454.354 6.596 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c(C)c1 22708061 MOMMQYOCURSIMJ-UHFFFAOYSA-N 472.397 5.989 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCc4c[nH]c5ccc(C)cc45)cc3n2)cc1 22751699 FYBRZIXQDGHWQH-UHFFFAOYSA-N 493.489 5.186 0 40 JKAB O=C(NCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 24625105 CBPHBLYFXZWUNQ-HXUWFJFHSA-N 454.492 5.070 0 40 JKAB O=C(NCCN1CCCC1)c1cc(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 25186109 OUKAQLOSRCUGOH-UHFFFAOYSA-N 478.021 5.142 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(Cl)cc3)CC2=O)cc1 27792767 AFZXHDSNYZBLBH-HXUWFJFHSA-N 459.977 5.852 0 40 JKAB COc1ccc(OC)c(-c2cc(C(=O)Nc3ncc(Cl)cc3Cl)c3ccccc3n2)c1 27976767 PRGFYBKUEOBTOZ-UHFFFAOYSA-N 454.313 5.873 0 40 JKAB Cc1ccc(C)c(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)c1 28209077 URAALDBPRSQISJ-UHFFFAOYSA-N 468.575 5.735 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)cc1 30855768 XJMGSDFDROAKJF-HXUWFJFHSA-N 491.657 5.588 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1Cl 32116535 VEEVDRHQZJNTNQ-UHFFFAOYSA-N 479.989 6.291 0 40 JKAB O=S(=O)(c1ccc(CSc2ncnc3scc(-c4ccc(F)cc4)c23)o1)N1CCCC1 32931608 DVAISNQVNHJQPK-UHFFFAOYSA-N 475.592 5.167 0 40 JKAB Cc1ccc(C)c(NC(=O)Cn2c([C@@H](C)NC(=O)c3ccc(Cl)cc3Cl)nc3ccccc32)c1 32957751 CYHIKJUBBJKPML-QGZVFWFLSA-N 495.410 6.090 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C(C)C)c(C)c1 33087545 NPGKLXYVEMJLJB-UHFFFAOYSA-N 452.580 5.035 0 40 JKAB O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccc(-c2ccc(Cl)cc2Cl)o1 33582962 YHHSUBPXMMXALP-UHFFFAOYSA-N 457.338 6.239 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(-c4nc5ccccc5o4)cc3)o2)cc1C 35045961 XFTIEHMHBDMVBJ-UHFFFAOYSA-N 467.550 6.498 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc3c4c(-c5ccc(F)cc5)csc4ncn23)c1 35314515 HUXFEFROLQKDAS-UHFFFAOYSA-N 480.546 5.137 0 40 JKAB O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C\c1ccc(Br)o1 35647026 BMPLOQVZHAFRNC-WDZFZDKYSA-N 451.651 5.606 0 40 JKAB O=C(NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)C1(c2cccs2)CCCC1 38565264 UPQVOXUJKIMPFG-LJQANCHMSA-N 463.621 5.092 0 40 JKAB CCN1/C(=C/C2=C/C(=C/c3sc4cc(C)ccc4[n+]3CC)CC(C)(C)C2)Sc2cc(C)ccc21 39440308 JMKAGOTZFXGVJD-UHFFFAOYSA-N 487.758 8.429 0 40 JKAB O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc(NC(=O)c2ccoc2)cc1C(F)(F)F 40142381 WCVSFTXPVOQIPI-UHFFFAOYSA-N 470.407 5.172 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 44839660 RJBZRNYPTFKXPV-RUZDIDTESA-N 466.603 5.517 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 44849704 IZTGHNPSXZUVQX-NRFANRHFSA-N 462.930 5.076 0 40 JKAB CCc1ccc(-c2c(C(=O)NCCCc3ccccc3)sc3c2cnc2ccc(F)cc23)cc1 45944019 NCTNMNUETYPSLU-UHFFFAOYSA-N 468.597 7.181 0 40 JKAB Cc1ccc2c(Nc3ccc(Br)c(C)c3)c(C(=O)N3CCCC[C@H]3C)cnc2n1 49005211 JCYYOCKANJPVPY-MRXNPFEDSA-N 453.384 5.767 0 40 JKAB S=C1NC2=C(CCC/C2=C\c2ccc(Cl)cc2Cl)[C@@H](c2ccc(Cl)cc2Cl)N1 51330515 AXHXMKCLSMBUIF-GPVYEGESSA-N 470.252 7.341 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c(OC)c1 57316015 MLNCNINRFKCAPE-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)Nc1ccc(Cl)cc1 57489122 JVTZAPYNPPTOGI-UHFFFAOYSA-N 462.021 5.146 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)o2)c1 59179657 SRKPOKQKYNUBHD-UHFFFAOYSA-N 483.590 5.376 0 40 JKAB Cc1sc2nc(CSc3ccc(Br)cc3)nc(N[C@H]3CCC(=O)NC3)c2c1C 62628309 VJPDUVGWRDLLST-AWEZNQCLSA-N 477.453 5.053 0 40 JKAB O=C1c2c(c(-c3ccccc3)nn2-c2ccccc2)[C@@H](c2ccc(Cl)cc2)N1c1ccc(O)cc1 66088174 GNJXIBHTDKHBHK-HHHXNRCGSA-N 477.951 6.648 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)N1CCC(Cc2ccccc2)CC1 67216208 LVLXKWZJDJLLAK-UHFFFAOYSA-N 493.629 5.160 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1ccc(F)c(F)c1 67216649 NLUIEBSQBMBAFZ-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3cc(F)ccc3F)nc3ccsc3c2=O)c1 67216999 OTEFFOPUKQZDCI-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nc3ccsc3c2=O)c1C 67217307 WCQHGJWNEQMEPO-UHFFFAOYSA-N 463.628 5.918 0 40 JKAB Cc1nnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1C1CCCCC1 84291253 ITDPYCQDGGVYHH-UHFFFAOYSA-N 489.689 5.118 0 40 JKAB O=C(NCc1ccccc1)c1ccc(NC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 100186071 UAFGQZAFSWDIJP-WWVRUBFXSA-N 467.407 5.289 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)[C@H]2C=C[C@H]1C2 100519872 WMSOLZOEXGHKDD-GTXVLXIYSA-N 470.183 6.316 0 40 JKAB CN1C(=O)[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2c3ccccc3O[C@]13CCCC[C@H]23 100871921 ZCDLMRWPLDMLNU-SRLHSOGQSA-N 480.608 5.366 0 40 JKAB Cc1ccc2c(COC(=O)c3c4c(nc5ccccc35)/C(=C\c3cccs3)CCC4)cc(=O)oc2c1 102433293 YRHXRSUXCSDTTQ-CYVLTUHYSA-N 493.584 6.945 0 40 JKAB CC1(C)CC2=Nc3ccccc3N[C@@H](c3cccc(OC(=O)c4ccc(Cl)cc4)c3)C2=C(O)C1 102926843 UTGBNMDSUOFNIJ-SANMLTNESA-N 472.972 7.431 0 40 JKAB CCOC(=O)c1ccsc1N/C=C1/C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21 103004038 OUKZJMRHTSVSBC-GHRIWEEISA-N 452.919 5.218 0 40 JKAB Cc1cc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)n(-c2nc(-c3ccc(Cl)cc3Cl)cs2)n1 103159844 JMPVXTLILKGKGQ-YRBFXIGRSA-N 475.445 6.166 0 40 JKAB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@H]13 105366190 FYZFYVOGEUZQNZ-UXSNYSLHSA-N 491.628 5.407 0 40 JKAB biogenic CCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccc(C)cc1 107618988 HMYYOTSSVCGOHO-UHFFFAOYSA-N 469.379 5.786 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 108980352 JNXZBPQZNFMQSL-LJQANCHMSA-N 497.879 6.678 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 118916189 WXPROVOMHYNFTO-NMPWDIHESA-N 498.663 7.400 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 214814936 JYVNDHKHRIKPHD-VXLYETTFSA-N 498.309 7.509 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 222636283 FHFOJHBMVLTIFV-MRXNPFEDSA-N 453.435 5.007 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 222657576 QWTJSWNQHKPQFX-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 222754699 XRAURWCNIDCKHK-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223030955 JIFAGXFEQYERQM-HHHXNRCGSA-N 490.669 5.645 0 40 JKAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223278867 UWHMEVMDBOSSLS-MUUNZHRXSA-N 472.629 5.184 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223604398 LSWWPUSJDYEJFG-QFIPXVFZSA-N 481.489 5.950 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccccc2)cc1 223769876 VIYBGHOSNPJAMG-UHFFFAOYSA-N 470.594 5.335 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 223852984 JYBBWWJNMAVBPL-RXFWQSSRSA-N 497.466 6.091 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(Cl)c1 223879601 ZSCVJPLROYPARE-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 223974108 ZNAHHGOFPBGWGL-SFHVURJKSA-N 493.500 6.011 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 224061655 BYYSGHNCDVTIQD-UHFFFAOYSA-N 474.557 5.296 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 224063818 VFMGHCFJCZIIOD-AREMUKBSSA-N 479.020 5.194 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl 224109952 QMQXRGLCTHXBRA-SANMLTNESA-N 481.011 5.496 0 40 JKAB COc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1OC 224379634 UOBWNSBUAIICLN-QGZVFWFLSA-N 495.447 5.133 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 224390209 MXEDFZAHFPJIKS-RUZDIDTESA-N 497.010 5.413 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 224644426 SWOSQEGQGYIKOC-KRWDZBQOSA-N 479.473 5.952 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224737956 HCLFCALMXIEYGR-MHZLTWQESA-N 474.670 5.393 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 224802759 YRIVWLSZURKQNZ-QFIPXVFZSA-N 499.479 5.945 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1CCCNc1ccccc1 225038616 IDMACFATDTXAQH-CLJLJLNGSA-N 488.060 6.000 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](CC)C(=O)NC2CCCCC2)cc1 225153651 LHMSYFSBHZZEMT-SANMLTNESA-N 469.069 6.091 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225192136 DICHBPGDHJNXDT-WOJBJXKFSA-N 457.058 5.902 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 225406033 NNALFGGJSRWSNZ-UHFFFAOYSA-N 456.995 5.484 0 40 JKAB C[C@@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1 225550910 OAJNITMLEYVVNM-OAQYLSRUSA-N 455.042 6.434 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1)Nc1ccccc1F 225621470 QKXJMPHPUSDTPC-DQEYMECFSA-N 477.609 5.139 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)c1 225630263 RXPKKRKCNYSDFT-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225744951 OMNXKCFQVMDWAQ-NDEPHWFRSA-N 488.697 5.641 0 40 JKAB CCOC(=O)COc1ccc(NC(=O)C(Cc2ccccc2)(c2ccccc2)c2ccccc2)cc1 225936071 VMTWSJGMDJKTMV-UHFFFAOYSA-N 479.576 5.796 0 40 JKAB CC1(C(=O)N2CCC[C@@H](c3nccnc3Oc3ccccc3F)C2)CCN(C2CCCC2)CC1 257213171 CGLJCHVIAYCKKC-HXUWFJFHSA-N 466.601 5.159 0 40 JKAB CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]2C1 257310330 UEQNCYDTBRJGRX-RZDNYABWSA-N 493.044 5.109 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 260920150 FYMXYIYPFHRTMW-GCJKJVERSA-N 495.085 5.511 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2C)c1 408543029 BYGBVHVNJXPZAD-UHFFFAOYSA-N 489.062 5.588 0 40 JKAB O=C1CS[C@H](c2cc(Cl)ccc2OCc2ccccc2Cl)N1c1ccc(Cl)cc1 408558177 QHODYXLGBNJXBB-JOCHJYFZSA-N 464.801 7.004 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)nn12 408575203 SOBLBYYOADXRQM-UHFFFAOYSA-N 470.341 5.980 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1ccc(C(F)(F)F)cc1 408613134 ZYDWPZYUUBHTEZ-UHFFFAOYSA-N 484.883 5.177 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2ccc(C(=O)O)cc2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 408632914 HKZABZZPYDAERJ-WQRHYEAKSA-N 468.874 5.566 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3c(C)cccc3C)cc2)cc1 408646362 OPPFZLRALBBGFU-UHFFFAOYSA-N 474.557 5.559 0 40 JKAB COc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2c(C)cccc2C)cc1 408647082 SLIIWBMNILEYLF-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)c2ccc(Br)cc2C1=O 408670357 INIXDPVYLRTEAT-UHFFFAOYSA-N 485.721 5.164 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3C)cc2)cc1Cl 408671026 RVKSHEHQZZODER-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408678597 TUIHSOWLZGBWKV-UHFFFAOYSA-N 456.851 6.408 0 40 JKAB Cc1cccc2c(C(=O)Nc3cccc(C(=O)Nc4ccccc4)c3)cc(-c3ccccc3)nc12 408679901 HJAWVFWPFPZRGO-UHFFFAOYSA-N 457.533 6.715 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(F)cc2)c1 408696036 VKBCTWNSPNAEBK-UHFFFAOYSA-N 464.500 6.426 0 40 JKAB Cc1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1C 408704211 LAEOWXCTPUBDMA-VWLOTQADSA-N 450.991 5.983 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc2sc(C(=O)N3CCCC3)cc2c1 408713441 YVAXVINQEJKUIC-UHFFFAOYSA-N 458.605 5.070 0 40 JKAB COc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)c1sc2cc(C)ccc2c1Cl 408837857 ADIQWGBAFRWRJB-UHFFFAOYSA-N 490.968 5.772 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C3CCCC[C@H]3[C@@]2(O)C(F)(F)F)cc1 408958555 YYVVXVWNQJXSTO-HYBUGGRVSA-N 460.496 5.031 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409005212 SEBIPVFMNWOXHW-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1 409052290 GZUFGNCGDOAAQJ-UHFFFAOYSA-N 468.641 6.065 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3ccc(Cl)cc3)n(-c3ccc(C)cc3)c(=O)c2c1C 409116582 JLUSGSWSXFNHHL-UHFFFAOYSA-N 484.046 6.011 0 40 JKAB Cc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)c(C)c1 409204400 GSSSPKNRXCJDGX-UHFFFAOYSA-N 475.013 7.349 0 40 JKAB Cc1s/c(=N\C(=O)c2ccccc2I)n(C)c1-c1ccc(Cl)cc1 409204703 JMJTUPVGPYJTNW-UZYVYHOESA-N 468.747 5.061 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2cc(C)cc(C)c2)cc1 409270130 CLUOQUNRCHTWET-UHFFFAOYSA-N 464.631 5.878 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4ccccc4c3)ccc2Cl)c1C 409381470 MMHBSBHMKCZCTC-UHFFFAOYSA-N 464.974 6.163 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409410792 PZUXTWORXKDLOU-UHFFFAOYSA-N 472.994 5.053 0 40 JKAB C[C@@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1 585266272 FKJQXIMYIWXPEP-AREMUKBSSA-N 484.379 5.657 0 40 JKAB CC(C)(C)OC(=O)N1CCc2nc(C(=O)Nc3cccc(Br)c3Cl)sc2C1 1772715217 ZKAHJQDDNLLCLY-UHFFFAOYSA-N 472.792 5.105 0 40 JKAB COc1ccc(CC2CCN(C(=O)c3ccc(CSc4nc5ccccc5s4)cc3)CC2)cc1 1889281971 URJHPYXBXSLRIH-UHFFFAOYSA-N 488.678 6.692 0 40 JKAB CC(=O)[C@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O 2332242329 DKDIARNUOPAFKR-RGSMBNMASA-N 472.666 6.507 0 40 JKAB COc1cccc(NC(=O)N2C[C@H]3C[C@H](Oc4ccccn4)[C@@H](n4c(C)nc5ccccc54)C[C@H]3C2)c1 2332242768 OXVIVYBZNMTRKG-BKJLSBSTSA-N 497.599 5.311 0 40 JKAB COc1cc2cc(CN(CCc3cccc(C)c3)C(=S)NC3CCCCC3)c(=O)[nH]c2cc1OC 896094 VVHJCCXHDHZQSO-UHFFFAOYSA-N 493.673 5.106 0 40 JKAB COc1cccc(N(C(=O)/C=C/c2ccc(C)o2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c1 906373 ULTSSWPUTBURMU-ZSNJSTEGSA-N 462.546 5.426 0 40 JKAB COc1ccc2cc(CN(CCc3ccccc3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2c1 920186 IWENZAQKXHXITN-UHFFFAOYSA-N 457.599 5.287 0 40 JKAB CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccc(Cl)cc32)cc1 990102 SDWAYLFNNQQRIK-LJAQVGFWSA-N 469.968 6.063 0 40 JKAB CCc1cc([C@H](c2cccc(Cl)c2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1235989 DNQZZRSPWRLIBK-DEOSSOPVSA-N 468.066 5.943 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccc(OC)cc3)cc2c1 1327197 FCWZTUOGWJABAT-UHFFFAOYSA-N 469.585 5.684 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccco1)c1ccc2c(c1)CCC2 1382729 FVDRHYMSYFWYMA-VWLOTQADSA-N 462.977 5.869 0 40 JKAB COc1ccc(NC(=O)CSCC(=O)Nc2cc(OC(C)C)c(Cl)cc2Cl)cc1 1387572 NJRMOWXCKHUMET-UHFFFAOYSA-N 457.379 5.100 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(OC)cc4)c3)nc2c1 1862393 LNIYIQJPQDOSBY-HNNXBMFYSA-N 494.016 6.797 0 40 JKAB COc1c(Br)cc([C@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc1Br 2062584 XLHBUZLKJQSAEI-HNNXBMFYSA-N 472.202 5.015 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)sc2c1CCCC2 2084079 FEEYQEGZCXGVFY-UHFFFAOYSA-N 493.412 6.716 0 40 JKAB O=C(Nc1ccccc1NC(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl 2086319 CLHMIMDMFISNAR-UHFFFAOYSA-N 454.140 6.805 0 40 JKAB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(Cl)c(Cl)c1 2252187 MKAWLZAEMYGNKE-UHFFFAOYSA-N 462.340 5.393 0 40 JKAB COc1cccc(C(=O)N(c2ccccc2)[C@@H]2C[C@H](C)N(C(=O)c3ccc(C)cc3)c3ccccc32)c1 2269629 GQKJXHLYLMBFKF-YUDQIZAISA-N 490.603 6.831 0 40 JKAB CCn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nc2sc3c(c2c1=O)CCCC3 2389475 MSPRFWRFCDRXAZ-UHFFFAOYSA-N 460.624 5.999 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2ccccc2C(C)C)cc1 2398687 RQMVMCYTLKDBCY-UHFFFAOYSA-N 456.586 6.445 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccc(Cl)cc3)c3nc4ccccc4nc23)cc1 2419823 YSQGKPJFXOBUAD-UHFFFAOYSA-N 462.962 5.010 0 40 JKAB CCCCc1ccc(-c2c3oc(N)c(C(=O)OCC)c3cc3oc(N)c(C(=O)OCC)c23)cc1 2420758 MEQWHKCHXIGQTB-UHFFFAOYSA-N 464.518 5.706 0 40 JKAB CCCCCCSc1nnc2c3c4c(sc3nc(SCCC)n12)CO[C@@](C)(CC)C4 2422106 FWQYZAMJEAHKNJ-QFIPXVFZSA-N 464.726 6.755 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2433776 CMGFQUBBVNHTDX-QFIPXVFZSA-N 472.497 5.690 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1 2629820 LAYIYUKQVUPWLO-UHFFFAOYSA-N 485.537 5.166 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)cc1 2634648 WUERMJYPIMNGLP-UHFFFAOYSA-N 478.492 5.118 0 40 JKAB COc1cc2ncc(C(=O)c3ccc(C)c(C)c3)c(S(=O)(=O)c3ccc(C)cc3)c2cc1OC 2712953 MMTCTVKZQKPWTK-UHFFFAOYSA-N 475.566 5.241 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccccc1Cc1ccccc1 2799361 YUBMKGDOOUTSDJ-GOSISDBHSA-N 493.554 6.873 0 40 JKAB CC(C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)c1ccccc1 3219186 NSQRUDITRZSFJE-UHFFFAOYSA-N 495.551 5.521 0 40 JKAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCc1csc(-c2ccccc2)n1 3271563 YPRRIRLWIJSSNL-INIZCTEOSA-N 470.595 5.619 0 40 JKAB O=C(O[C@@H](c1ccccc1)c1ccc(Cl)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1 3308695 WQQVGSJMNZWIBS-VWLOTQADSA-N 466.886 7.972 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccc(F)cc1)Nc1ccc(OCc2ccccc2)cc1 3321658 VSHNESWXTKYOOZ-UHFFFAOYSA-N 485.511 5.779 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)c(Cl)c1 3332708 XMEWSCGMCKCGOI-UHFFFAOYSA-N 452.761 5.500 0 40 JKAB CCc1ccc(OCc2nnc(SCc3cc(C(=O)OC)c(C)o3)n2[C@@H](C)c2ccccc2)cc1 3345834 FRVRJYVCCUWBCC-SFHVURJKSA-N 491.613 6.009 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cn3)n2C2CCCCC2)cc1 3347383 ZFWQYQAEFQQOFX-UHFFFAOYSA-N 457.987 5.238 0 40 JKAB COc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccc(OC)cc2)cc1 3367855 QSJSUXHWNILWFH-UHFFFAOYSA-N 472.397 6.551 0 40 JKAB COc1ccc(N(Cc2cn(-c3ccccc3)nc2-c2ccccc2)S(=O)(=O)c2ccccc2)cc1 3384272 DBUZPWRZSPABLS-UHFFFAOYSA-N 495.604 5.943 0 40 JKAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 3385030 QJLVPKIDTLTQGB-UHFFFAOYSA-N 491.926 5.139 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CNc3ccc(Br)c(C)c3)cc2)cc1 3412198 XDTHNCPRMUMMNS-UHFFFAOYSA-N 468.351 5.069 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 3449813 OXCDTPZRFPBDML-GOSISDBHSA-N 450.539 5.028 0 40 JKAB CCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl 5946144 DUJGAPINEHNRON-AWEZNQCLSA-N 478.795 5.775 0 40 JKAB CCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCCCCC)cc3C2=O)cc1 8427225 GHLLJDWKQJOQOI-UHFFFAOYSA-N 451.519 5.181 0 40 JKAB CC1(C)CC(=O)c2c(oc3c2cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c2ccccc23)C1 8438985 LLOIPUWPDOHKLK-UHFFFAOYSA-N 488.392 6.849 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(Br)cc1 8440482 LVFOYHZFPYNZLZ-QFIPXVFZSA-N 489.291 5.726 0 40 JKAB CCOc1ccccc1NC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CCCCC2 8589775 FONIAOFJIKFUQL-UHFFFAOYSA-N 499.032 6.339 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)nc2ccccc21 8755735 VMMLEXHAISGWAV-LJQANCHMSA-N 475.976 5.606 0 40 JKAB O=C(Nc1ccccc1Cl)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8758979 ZCPISCCKIRWMNP-GOSISDBHSA-N 492.406 6.357 0 40 JKAB COc1ccc(OCc2n(CC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)c3ccccc3[n+]2C)cc1 8763978 YBINXMKLOILQMU-VAPDBKPJSA-N 465.614 5.057 0 40 JKAB CCCN(CCC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCC3 8817582 NPXXUUBLBQGNOY-UHFFFAOYSA-N 485.675 5.075 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc(Cl)c(Cl)c1 8835667 KAFPHCWMLLVXCG-UHFFFAOYSA-N 484.364 6.119 0 40 JKAB CCOC(=O)c1c(CN2CCC(C)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12 8846820 GAXBUCDRNXECAF-UHFFFAOYSA-N 485.422 5.566 0 40 JKAB O=C(CSc1nc2ncc(Br)cc2[nH]1)Nc1cc(C(F)(F)F)ccc1Cl 9012280 QXHDSNRXNCQPBN-UHFFFAOYSA-N 465.682 5.123 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)cc3O)nc2c1 9064877 DPLIJPIGKNSEAT-UHFFFAOYSA-N 465.962 5.851 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3ccc(C)cc3)(N3CCCC3)C(C)(C)C)ccc21 9090462 UFRONSXNRXRQQO-XIFFEERXSA-N 457.602 8.090 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1 9167104 YQPAXKXCGIROGU-UHFFFAOYSA-N 452.388 5.316 0 40 JKAB COc1cc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc(OC)c1 9307416 JMUYPJIKSCZAPW-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccccc2Cl)cc1 9308930 PYRBVWUBECWSNI-UHFFFAOYSA-N 482.968 5.856 0 40 JKAB C[C@@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 9338945 OTKRSUUSYLZMCO-JPYJTQIMSA-N 455.587 5.004 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(Cl)c(Cl)c1 9426128 AWUAGJJJEUUXSN-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB Cc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)o1 9668415 YWZOYYDTVHJWFF-HHHXNRCGSA-N 497.392 7.244 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 9703315 OHTWPVBNGKFJQA-UHFFFAOYSA-N 475.589 5.747 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccc(F)cc3)n2C)cc1 9783413 OKESDTLWFAWBGQ-UHFFFAOYSA-N 468.579 5.017 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3c(oc4ccccc43)c2=O)cc1 9834343 LPAIYWDHQTXMKL-UHFFFAOYSA-N 471.538 5.180 0 40 JKAB CC1=Nc2ccccc2N=C(NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]1c1ccc(Cl)cc1 9846872 ZFMKZTHHVWQCPV-MHZLTWQESA-N 463.968 7.357 0 40 JKAB Cc1noc(C)c1CSc1ncccc1C(=O)Nc1nnc(-c2ccc(C(C)C)cc2)s1 9885167 JBJRUNFGYKOLJM-UHFFFAOYSA-N 465.604 5.873 0 40 JKAB CC(C)(C)c1ccc(N(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 10370633 RLTMMEBGHAVKIP-UHFFFAOYSA-N 463.814 5.349 0 40 JKAB CCCCCCc1c(C)c2ccc(O[C@@H](C)C(=O)NCC3CCC(C(=O)O)CC3)c(C)c2oc1=O 11865621 UGEYFXNCYJMMDU-MWXLCCTBSA-N 485.621 5.307 0 40 JKAB biogenic Cc1ccc2c(c1)[C@@]1(Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN31)C(=O)N2 12124628 PGSMYNGYERQITO-ZJSXRUAMSA-N 494.776 5.760 0 40 JKAB O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(-c2nc3ccccc3s2)s1 12378204 AYPCKGPTVRTGDY-UHFFFAOYSA-N 487.587 6.507 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c1C 12546475 VKGJLQCOYJOHSU-UHFFFAOYSA-N 468.022 5.778 0 40 JKAB CC1=NN(C(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2C)[C@](O)(C(F)(F)F)C1 12566921 CRCGEOMIIYHPIZ-QGZVFWFLSA-N 493.454 5.825 0 40 JKAB Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl 12635749 ZJQNLXROMDVLDQ-UHFFFAOYSA-N 495.362 6.661 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Br)c2)n1-c1ccccc1 12642743 LZUYYHJBDIBORC-OAHLLOKOSA-N 483.391 5.718 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](C)CCc1ccco1 12659421 DCGSXJFNFLTPDH-MBDBOSSJSA-N 459.671 6.150 0 40 JKAB biogenic O=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1 12716480 DKBKBVJVQAIEPN-VWLOTQADSA-N 496.654 5.300 0 40 JKAB C[C@H](Sc1ncccc1C(=O)O[C@H](C)c1nc(C(C)(C)C)no1)c1nc(C(C)(C)C)no1 12775422 ZYZZHVAYOYZNLI-OLZOCXBDSA-N 459.572 5.214 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccccc3)=NN2C(=O)CCCC(=O)O)cc1 12779332 ALPXGVLWUZAQSL-HHHXNRCGSA-N 492.579 5.780 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CN1CCN(c2ccccc2)CC1 13056336 ZALMJBFMUANOTF-UHFFFAOYSA-N 484.021 5.006 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccccc3OC)o2)cc1 13163945 IITLLQGHZGHNAA-UHFFFAOYSA-N 467.572 5.141 0 40 JKAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)CSc1ncc(-c2ccc(F)cc2)n1C1CCCC1 13562200 KGGOONCMWGTCOI-QGZVFWFLSA-N 467.585 6.403 0 40 JKAB CC(C)(C)CC(=O)N1CCc2cc(-c3csc(NC(=O)c4ccc5ccccc5c4)n3)ccc21 13565763 LWTNHSCDFXCDSN-UHFFFAOYSA-N 469.610 6.541 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1cccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)n1 14246127 NSJYUOHQHJBSOE-UHFFFAOYSA-N 485.672 8.080 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)/C=C/c4ccccc4)cc3)nc2c1 14269304 UEFKTTNVNSHBGY-XNTDXEJSSA-N 455.583 5.822 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nn(-c4ccccc4)c(=S)s3)n2)cc1 14608264 YLJSNMJJHMYGHZ-UHFFFAOYSA-N 456.643 5.826 0 40 JKAB CC[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 15945455 FHTKIQIEDRTGJA-FKIZINRSSA-N 457.393 6.714 0 40 JKAB O=C(CSCCSCC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 16400736 VALYSUCDZCBDFF-UHFFFAOYSA-N 488.266 5.744 0 40 JKAB NS(=O)(=O)c1ccc(CCNCc2c(OCc3ccccc3Cl)ccc3ccccc23)cc1 16525950 ICBIYMPGJRVOFE-UHFFFAOYSA-N 481.017 5.052 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3ccc(Br)cc3)no2)n1-c1ccccc1 16842952 XUUTULPEZDUIQQ-UHFFFAOYSA-N 497.399 5.552 0 40 JKAB O=C(c1ccccc1)[C@@H](Nc1nc2nc(-c3ccccc3)c(-c3ccccc3)n2[nH]1)c1ccccc1 17005552 HEFXNBYMHGTKPG-SANMLTNESA-N 469.548 6.428 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)c1 17988498 FIMDTVCAEJFFQU-NMNUPHIUSA-N 488.971 5.674 0 40 JKAB CCc1ccc(Cc2cc(C)cc(C)c2S(=O)(=O)Cc2cc(Cl)cc(Cl)c2O)cc1 18194767 BRUAFRUKFGAGCR-UHFFFAOYSA-N 463.426 6.443 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)/C(=C/c3ccccc3)c3ccccc3)c2)cc1 20038118 VHNRJIXOMINKGY-XHLNEMQHSA-N 459.589 7.394 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 20108701 KBAZSBBCBWHDFT-XMMPIXPASA-N 471.022 5.420 0 40 JKAB COc1ccc(S[C@H](C)C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1OC 20450203 QUBHQVJOLZRJPB-CYBMUJFWSA-N 460.448 5.541 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)cc1C 20766391 PYCZMLWKPKFARE-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3CC(C)C)n2)c(Cl)c1 21800993 VLZJBSDEOOCZDE-UHFFFAOYSA-N 497.024 5.445 0 40 JKAB CCCN(Cc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)Cc1nnc(-c2cccs2)o1 22011166 XMVOUCMJLNHBFB-UHFFFAOYSA-N 462.575 5.471 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)o2)cc1Cl 22712297 SQLYBDGNTZDTBD-SDNWHVSQSA-N 476.359 7.445 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)cc2s1 22740729 BZESZEUONIKKOB-UHFFFAOYSA-N 483.549 6.061 0 40 JKAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3cccc(Cl)c3Cl)c3ccccn23)cc1OC 22760907 NWPMIGJCPYNYLD-UHFFFAOYSA-N 484.339 5.329 0 40 JKAB COc1ccc([C@@H](CNCc2ccc(OCc3csc(C)n3)c(OC)c2)N2CCCCC2)cc1 22928669 DXDBVCJNGBXYQX-RUZDIDTESA-N 481.662 5.365 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)c3cc(C)c(C)cc3C)o2)c1 23055097 XJWQRFMFJSVCLQ-GOSISDBHSA-N 487.647 5.056 0 40 JKAB Cc1nc2sc([C@@H](c3ccc(Cl)cc3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 23156943 HIKJUAMQFXSKQE-OAQYLSRUSA-N 453.011 5.502 0 40 JKAB O=C(O[C@@H]1c2ccccc2C(=O)N1C1CCCCC1)c1cn(-c2ccccc2)nc1-c1ccccc1 23485201 QMHCHSVTARCRHB-GDLZYMKVSA-N 477.564 6.183 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NCC(=O)N[C@H](c1ccccc1)c1ccc(OC)cc1 24978769 QQVVQEFQEJJDBT-RUZDIDTESA-N 488.506 5.057 0 40 JKAB COc1cc(CN[C@@H]2CCOc3ccccc32)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1 25357265 HPNCARURVSEURN-OAQYLSRUSA-N 470.928 5.119 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)N[C@@H]1CCCc2ccccc21 25422751 JKADPWLVBXDWQH-JOCHJYFZSA-N 462.018 6.024 0 40 JKAB CCCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 27743464 GQUNIUDOBOZHSR-IBGZPJMESA-N 470.418 5.002 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccc(Cl)cc3)c(C(=O)Nc3ccc(C)cc3)n2)cc1 28292739 NNIQEWAQXXGDHS-UHFFFAOYSA-N 492.069 7.443 0 40 JKAB CC(=O)Nc1cc(-c2csc(C)n2)ccc1OCC(=O)Nc1ccccc1Sc1ccccc1 32814325 FRLNTRZCEMSWQK-UHFFFAOYSA-N 489.622 6.246 0 40 JKAB CCc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)cc4)sc3c2)cc1 33018325 JXIDJPDTVPEVPB-UHFFFAOYSA-N 476.627 6.542 0 40 JKAB CCc1cccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3cccs3)c2)c1 33264948 VJYNTCBXPMCQSI-UHFFFAOYSA-N 476.627 5.157 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 33736867 VTLULZSVBIUCIS-KAGYGMCKSA-N 453.608 5.683 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)Cc2ccc(Cl)cc2)c(C)c1 35238537 DNVLQCIHZDDOKH-UHFFFAOYSA-N 492.975 5.373 0 40 JKAB COc1ccccc1Cn1cnc2c3ccccc3n(Cc3cccc(C(F)(F)F)c3)c2c1=O 35400236 XPZFNDVCCNKDDD-UHFFFAOYSA-N 463.459 5.475 0 40 JKAB CCOc1ccc(-c2nc(CSc3nccn4nc(-c5cc(C)ccc5C)cc34)c(C)o2)cc1 38486626 KURAEEHLXIAMQD-UHFFFAOYSA-N 470.598 6.668 0 40 JKAB CCOC(=O)CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1cccc(C(F)(F)F)c1 44087852 UUSAITYYMXEIOJ-UHFFFAOYSA-N 475.319 6.520 0 40 JKAB CN(CC(F)(F)F)C(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 48313651 FDQHWNMMTMJFNM-UHFFFAOYSA-N 496.938 5.370 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1C 57488866 XIGHAAVUSKIMGO-UHFFFAOYSA-N 467.591 5.496 0 40 JKAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(Oc2ccccc2)cc1 58163277 KYYSHDMUXBTSPP-UHFFFAOYSA-N 455.480 5.258 0 40 JKAB CCN(CC)c1ccc2cc(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)c(=O)oc2c1 59514460 AHOSRUGOFKNWRF-UHFFFAOYSA-N 462.933 6.337 0 40 JKAB COc1cccc(-c2csc3ncc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(=O)n23)c1 64787942 IZUFQGZKOANBMZ-UHFFFAOYSA-N 479.867 5.356 0 40 JKAB CCc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)cc1 67295233 WBPVXMMZHUHCRM-GFMRDNFCSA-N 454.349 5.699 0 40 JKAB COC(=O)c1ccc([C@@H]2Nc3ccc(Cl)cc3N=C3C[C@H](c4ccc(Cl)cc4)CC(O)=C32)cc1 102648679 IRGPYYOOWYRBFP-QYBDOPJKSA-N 493.390 7.409 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C\Nc3ccc(SC(F)F)cc3)c3ccccc3C2=O)cc1 102995831 UKWWYDIZCVTCIB-JCMHNJIXSA-N 466.509 6.040 0 40 JKAB CCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OCC)n(CCc2ccccc2)n1 103298810 JIIPCZHWVCBCKP-UHFFFAOYSA-N 456.542 5.955 0 40 JKAB CCc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(CC)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 103561110 NBVIIJGHGFYGBM-OFGNKZJFSA-N 475.588 5.965 0 40 JKAB CCCCNc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)s1 104330861 XXZMLYRWCUGFLL-YABAGIITSA-N 497.646 5.851 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1 105093782 JMUYIMDYHOMASS-HSZRJFAPSA-N 482.964 5.161 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1 106683831 YNCLNGYAXVQKON-UCQKPKSFSA-N 492.984 5.902 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1C 106690286 JVXZNPBSYNVRMD-OYKKKHCWSA-N 490.556 5.697 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(Br)cc3)cc2Cl)c1 108276227 YHIYTXZVOSGHFY-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118926950 CBBTWAWCVXJVTL-QCYZZNICSA-N 468.744 7.296 0 40 JKAB O=c1/c(=C/c2ccccc2Cl)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 139151350 NERJJSIRZHSIAA-CVGPFBNFSA-N 461.011 5.034 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1 205816200 PDJJAZKJSJKOQI-CIAFOILYSA-N 468.734 6.026 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4Cl)C3=O)o2)cc1 214441959 RAZHGUNOXXCLIR-SRZZPIQSSA-N 472.349 6.693 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O 215233651 QJWLJIQMYKBJHU-CNHKJKLMSA-N 452.315 5.357 0 40 JKAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCc3ccccc3C(F)(F)F)c2c1 215698877 JXSKSHOSPFCDBO-CFRMEGHHSA-N 493.485 5.283 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 222703525 WBFBSDXUQVYMTP-FQEVSTJZSA-N 490.258 6.175 0 40 JKAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 222931470 CPHRIPXGOKRSMN-RTWAWAEBSA-N 455.425 5.263 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1 223133888 NJTYVWHQSQLXNC-MHZLTWQESA-N 474.670 5.562 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 223161612 IOXOQRYOHGBSOP-IBGZPJMESA-N 483.033 5.210 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2ccccc2Cl)cc1 223163967 UMOPMGYGUULKDP-IBGZPJMESA-N 483.033 5.210 0 40 JKAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C 223189746 KWNPENRMNLPIJJ-UAPYWLNTSA-N 476.598 5.255 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1C(C)C 223298911 HOOANIHXHAWLCQ-HXUWFJFHSA-N 498.620 5.339 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 223329750 FZJDEYRENOHDIS-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223359910 CZXBYOXOCVQVCA-LJQANCHMSA-N 491.503 6.557 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223402490 VCOTXWUJGVCRRN-LOSJGSFVSA-N 469.566 5.521 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 223408076 URJNEKIIKDHKHO-GOSISDBHSA-N 465.421 5.323 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(C)cc1 223408969 VVYIGCYVLUQFKM-RUZDIDTESA-N 464.606 5.002 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 223483830 FDAKRQBGECDDPW-QHCPKHFHSA-N 493.475 6.218 0 40 JKAB Cc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)Cc2ccccc2)cc1 223490149 MLCHXCIKCXABJY-PMERELPUSA-N 480.583 5.763 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 223529247 BYWHTZZQTVZYSO-NRFANRHFSA-N 479.448 5.711 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2ccc(C)cc2C)cc1 223549864 SQTYCESHKBDVFD-UHFFFAOYSA-N 484.621 5.698 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)cc1 223552826 XUBZJMMMKHPFEC-RPBOFIJWSA-N 456.571 5.308 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 223815602 WRHKZGHMEWKYES-DEOSSOPVSA-N 450.554 5.081 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)OC)o2)cc1 223842315 DWBOSXVZBCHSOD-IZZNHLLZSA-N 499.592 5.704 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 223950824 MYRUVLSWVSOMDZ-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)cn2)C1 223988755 SPTFFGRXSFAFAS-RTBURBONSA-N 457.087 6.016 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)c1 224228752 KEDFIGDIQXOEOA-ZEQRLZLVSA-N 462.981 6.150 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccccc1OC 224246652 BXHMLXNAILUKOP-UHFFFAOYSA-N 471.578 6.686 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224269928 YOZFUGLRSWSJMR-JOCHJYFZSA-N 477.048 6.052 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1C(=O)N1CCC(C)CC1 224325754 VEVPOQFIIWNTIL-UHFFFAOYSA-N 494.638 5.981 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1CSc1ccc(Cl)cc1 224348548 TULNGVSBNHOCRB-UHFFFAOYSA-N 452.790 7.200 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)OC)o2)cc1 224355444 RGZYOWLABUUPQV-IZZNHLLZSA-N 483.593 5.868 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1OC 224408643 SAKCRMINELFPRC-NRFANRHFSA-N 493.431 5.247 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 224447905 JTGPTGQISBEPRP-QHCPKHFHSA-N 477.432 5.547 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1ccncc1 224456355 AKMNREYYDFFMQE-RPBOFIJWSA-N 474.033 5.774 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1COc1ccc(C(C)(C)C)cc1 224521381 LPTVYBQOVUBLDA-UHFFFAOYSA-N 451.994 7.176 0 40 JKAB O=C(Nc1nnc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)s1)c1ccc(Cl)cc1Cl 224600553 GAUFZCAKLVQWLZ-UHFFFAOYSA-N 498.200 5.205 0 40 JKAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 224645931 TYBXGIICTVKOBM-SSEXGKCCSA-N 499.680 5.377 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1CSc1ccccc1 224658016 ZWFCFJLIQNBETL-UHFFFAOYSA-N 460.643 5.957 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3ccc4ccccc4c3)S(C)(=O)=O)cc2)c1 224689986 JSPRBGDTIHLYBC-UHFFFAOYSA-N 474.582 5.205 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 224700314 JOOGLECUWAATIA-QHCPKHFHSA-N 461.071 5.461 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224767925 SXNQDTVUJMOCHA-MHZLTWQESA-N 474.670 5.560 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)c1 224832756 SZQCQEDGWGZNRK-CLJLJLNGSA-N 486.597 5.075 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)Nc1ccc(Cl)c(C(F)(F)F)c1 224877663 YVTBEGSJWCJGSG-UHFFFAOYSA-N 473.676 6.348 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 224879941 CYRWJXSENHBJGF-SXOMAYOGSA-N 497.023 6.562 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 224954347 SFNKUZAAYLASRA-HHHXNRCGSA-N 493.022 5.721 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225127372 YBAZHSSDGFOSNX-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB Nc1c(-c2cccc(Br)c2)c(C(F)(F)F)nn1-c1cccc(C(F)(F)F)c1 225181363 UAAWWDYOHUWFKF-UHFFFAOYSA-N 450.180 5.922 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 225189500 KOCFCCZZCKEYNU-VWLOTQADSA-N 470.654 5.624 0 40 JKAB COc1ccc(/C=C/C(=O)N2CCS/C2=C/c2csc(Nc3ccc(OC)cc3)n2)cc1 225249962 HLRFTRXMQNJAGD-LVPMAKIWSA-N 465.600 5.491 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 225270331 UQKCYXGANNFVOH-GJZGRUSLSA-N 471.812 5.358 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 225285398 AXEDTTFLUKFCMX-PMERELPUSA-N 484.684 6.299 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 225355929 KXFYABHSUWYRPX-JOCHJYFZSA-N 481.489 5.950 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 225360853 IBDZHLKKISZUJS-OAQYLSRUSA-N 451.394 5.014 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2ccc(OC(C)C)cc2)cc1 225476506 BMNUYHOBDJPGNA-BWAHOGKJSA-N 478.614 5.064 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)c1 225513900 WUVPUEAKCSPORF-KRWDZBQOSA-N 467.462 5.477 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2)S(C)(=O)=O)c1 225562614 SFJHBMJCGLKTEG-QFIPXVFZSA-N 492.685 6.058 0 40 JKAB C[C@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)C1 225579804 YTARHNACXCASQE-FQEVSTJZSA-N 457.014 5.138 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 225596064 JQSHKBWCOSKRBN-INIZCTEOSA-N 453.435 5.418 0 40 JKAB CCc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225795601 OMYIEAARUXWURN-INIZCTEOSA-N 487.046 5.367 0 40 JKAB COC(=O)c1cn(C(=O)c2ccc(-c3ccc(Br)cc3Cl)o2)c2ccccc12 226766426 GAVZPHFNLWYQQR-UHFFFAOYSA-N 458.695 5.792 0 40 JKAB C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 253532293 RLTDMRMWVUCOAI-KLNJOUTQSA-N 470.694 6.724 0 40 JKAB biogenic,in-vitro CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@@]12C 253590100 PYXFVCFISTUSOO-UQQXLTBMSA-N 460.743 6.501 0 40 JKAB endogenous,in-man O=C1CCCN1Cc1cccc(C(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)c1 257285161 PFXHUYDTYMELBC-HSZRJFAPSA-N 496.533 5.585 0 40 JKAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 408560683 NKRYBQICUPVDBP-UHFFFAOYSA-N 485.638 5.896 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cccc1C(C)C)c1ccc(C)cc1 408587128 QOQPGUSHEKAZPO-UHFFFAOYSA-N 480.630 5.578 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4c(C)cccc4C)C3)c2)c(C)c1 408642398 ONRFQOAKTKQOEC-JOCHJYFZSA-N 455.558 5.164 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3c(C)cccc3C)cc2)c1 408646533 PFUXFAMNJSLCLN-UHFFFAOYSA-N 488.584 6.003 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 408674646 AXWASNLQPZWBIX-UHFFFAOYSA-N 478.932 5.497 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C(=O)[C@H]2C1 408679319 GOEVHQWUTMFDRY-VWNXMTODSA-N 486.955 6.230 0 40 JKAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)c2c1 408682730 LJLCQJRWTYMILG-UHFFFAOYSA-N 457.533 6.715 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc(Cl)cc2Cl)nc1-c1cccc(Cl)c1 408693675 BRLNDTZPKLTWAL-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2cccc(Cl)c2)cc1 408696824 CHNPVPFZFORIPE-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Cl)c3C)nn2-c2ccc(Cl)c(Cl)c2)c1 408697433 HLCSVIUTDJAPQU-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)S1 408814448 ZEYCQQKKQJJQOA-UHFFFAOYSA-N 472.565 5.909 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc2ccccc2c1 408828803 WCCNFIKVIHVGJB-BKUYFWCQSA-N 498.398 6.246 0 40 JKAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)cc1 408927463 VOEVTNGQPULISJ-IBGZPJMESA-N 484.643 5.089 0 40 JKAB Cc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1Cl 408972384 BDDCAIBQAQSZRY-VWLOTQADSA-N 450.991 5.717 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 409013658 NENRODUMGBYGPB-HIQXPHMNSA-N 496.028 7.306 0 40 JKAB O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc2ccccc12 409056739 HZCFTEGIZQBSMH-UHFFFAOYSA-N 482.964 5.462 0 40 JKAB COc1c(Cl)cc(Br)cc1/C=C1\SC(=O)N(c2ccccc2Cl)C1=O 409060577 UXAFPBBAHNTRPU-AUWJEWJLSA-N 459.148 6.005 0 40 JKAB CCc1ccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)cc1 409115472 MNAJDVKTOUVIMW-UHFFFAOYSA-N 465.218 7.509 0 40 JKAB CCc1ccccc1NCc1cc(Br)cc(Br)c1OCc1ccc(F)cc1 409117560 OMMWUJPRCURPPQ-UHFFFAOYSA-N 493.214 7.104 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O 409127719 JNLKHOTUPRIJHB-WOJGMQOQSA-N 482.783 5.364 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc5c(c4)OCO5)C3=O)o2)cc1 409163612 UZPATWNTTXRTAT-JAIQZWGSSA-N 494.550 5.143 0 40 JKAB Cc1cc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)ccc1Br 409181542 CMNPXDFFBVFCGR-WPFQWDPVSA-N 487.441 7.306 0 40 JKAB O=C(Cn1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1 409236530 SRBBGJAOMFIIMX-OEAKJJBVSA-N 484.943 5.026 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 409249707 LBZMZCLOCIVHML-GOSISDBHSA-N 456.995 5.259 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409358337 DVOPSXFXUOCJDF-UHFFFAOYSA-N 481.018 5.263 0 40 JKAB CCCc1ccc(OCc2nc(N3CCC[C@@H]3c3ccc(Br)cc3)ncc2C(=O)O)cc1 585266244 ZENAAIVAAJDVSH-HSZRJFAPSA-N 496.405 5.810 0 40 JKAB COc1ccc(-c2ccc3c(c2)CN(CC(C)C)CCCCCCCN3C(C)=O)cc1OC 643550976 OIIUERVVOMYDQK-UHFFFAOYSA-N 452.639 6.146 0 40 JKAB Cc1ccc2cc(C(=O)N3CCCOc4ccccc4C(=O)N(C)Cc4cccc(c4)C3)oc2c1 643555520 ACLPRJMSYMTYHS-UHFFFAOYSA-N 468.553 5.438 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)C1 643574000 WKBZYYMCEVQPFU-UHFFFAOYSA-N 488.676 5.693 0 40 JKAB O=C1C[C@@H]2CCN(Cc3cc(-c4ccccc4)no3)C[C@@H]2CCOc2ccc(-c3cccnc3)cc2N1 1534646695 PAFUUZLWRQXKFI-ZCYQVOJMSA-N 494.595 5.653 0 40 JKAB COc1c(S(=O)(=O)Nc2cccc(-c3cn4ccc(C)cc4n3)c2)ccc(Cl)c1Cl 629440 UQEYQWRSFOQIKP-UHFFFAOYSA-N 462.358 5.426 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NC4CCCCC4)c(Cl)c3N2)cc1 866961 SYPVEUREICQVLF-JKSUJKDBSA-N 456.896 5.268 0 40 JKAB O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)N1C[C@H]1COc2ccccc2O1 954003 QOQBVIULKLYVTB-BVZFJXPGSA-N 475.595 5.015 0 40 JKAB Brc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2)cc1 1080384 MLIXMOSTTVOKLF-GOTSBHOMSA-N 457.331 5.253 0 40 JKAB COc1ccc(N2C(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)SC2=S)cc1 1082841 KRUAPLKBJIPPNP-UDWIEESQSA-N 452.513 5.578 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1093856 LPAYXYGWTUIHJJ-UHFFFAOYSA-N 497.375 5.365 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)S(=O)(=O)c2ccc(C)cc2)cc1 1335213 CFXOCBSSNAQVFR-UHFFFAOYSA-N 460.599 5.153 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)Nc2ccccc2OC)cc1 1352884 PWFXRXFHWBQJBJ-UHFFFAOYSA-N 457.530 5.088 0 40 JKAB CCc1ccccc1N(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)s1 1365964 GMWVHKNJHDWYRL-HXUWFJFHSA-N 452.542 5.704 0 40 JKAB COc1cc2cc(CN(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)c(=O)[nH]c2cc1OC 1377560 ZRYLYACXLWONHU-UHFFFAOYSA-N 497.378 5.695 0 40 JKAB Cc1cc(C)cc(C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccc(C(C)(C)C)cc2)c1 1512214 DXWVXLKRAZANBX-UHFFFAOYSA-N 454.570 5.544 0 40 JKAB CCOc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c(C)cc(Br)cc23)cc1 2079558 FVZBKMHCTAULFG-UHFFFAOYSA-N 461.359 6.624 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 2201319 SEGWQZXDTXYGMT-HSZRJFAPSA-N 486.524 5.999 0 40 JKAB COc1ccc(CCNC(=O)c2c(N)n(CCC3=CCCCC3)c3nc4ccccc4nc23)cc1OC 2290809 DNSMVKYJFXTTML-UHFFFAOYSA-N 499.615 5.047 0 40 JKAB CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 2344199 ZIDCZFBBNHQJJV-ZEQRLZLVSA-N 493.419 6.520 0 40 JKAB CCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2366315 XLBKOBWEJYUQHW-QVWWMRLHSA-N 450.563 7.017 0 40 JKAB CCCn1c(SCC(=O)Nc2nccs2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2399512 DKZOJCNROSRQBA-UHFFFAOYSA-N 480.659 5.266 0 40 JKAB CC[C@H](C)OC(=O)c1c(N)n(-c2ccc(OCc3ccccc3)cc2)c2nc3ccccc3nc12 2426177 OKKWNEWBCRSCCB-SFHVURJKSA-N 466.541 5.690 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cccc(C)c1 2447749 ZGJLVGCXOQWNTQ-UHFFFAOYSA-N 458.587 5.583 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1Cc1ccco1 2450233 MJFPRTUEIWZJQB-UHFFFAOYSA-N 462.575 5.100 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)cc1 2451800 BXPHHGXOCKRECW-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)COc4ccccc4)c3)nc2c1 2590394 GKWCSASGRXWOGQ-INIZCTEOSA-N 494.016 6.554 0 40 JKAB C[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1Cc1ccccc1)N(C)C 2651632 ZWCYBRIRNSSZGE-AWEZNQCLSA-N 497.974 5.352 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(F)cc3)o2)sc2c1CC[C@H](C)C2 2744915 STQPNYLITRUCAA-HNNXBMFYSA-N 471.550 6.003 0 40 JKAB O=C(Nc1ccc(Cl)cc1)C(=O)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12 3048698 SUKVSBOXYWJLEN-UHFFFAOYSA-N 478.257 6.173 0 40 JKAB Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)c2nc3ccccc3nc2n1Cc1ccccc1 3208265 ZUSRKWYLEGFDPW-UHFFFAOYSA-N 461.447 5.486 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)Nc1ccccc1OC(F)F 3283896 ZWCGOCUVICVWKG-UHFFFAOYSA-N 482.870 5.952 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1cccnc1 3292040 RNBSBZTXSDSQFR-UHFFFAOYSA-N 487.629 5.502 0 40 JKAB COc1ccc(-c2cc(Nc3ccccc3NC(=O)C(F)(F)F)n(-c3ccccc3)n2)cc1 3300711 XEQAAUNDTRVFRU-UHFFFAOYSA-N 452.436 5.792 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2Cc2ccco2)cc1 3302631 WJGLTJZTRHNPQX-UHFFFAOYSA-N 489.597 5.630 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)N(C)c1ccccc1 3360107 XNWGLWHQEAVXPK-INIZCTEOSA-N 452.967 5.383 0 40 JKAB O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3389379 JDWYPEPDZAIAHX-UHFFFAOYSA-N 492.397 5.048 0 40 JKAB COC(=O)C1=N[C@@]2(SC23c2ccccc2-c2ccccc23)C2(O1)c1ccccc1-c1ccccc12 4265432 MLMUOYHIUSTBCO-SSEXGKCCSA-N 473.553 5.880 0 40 JKAB biogenic CCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)cc1 5946259 NIICAJNGFMBMSY-UHFFFAOYSA-N 461.612 6.269 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)cc1Cl 5949354 IHZCPDNYSBBJQG-UHFFFAOYSA-N 498.029 6.156 0 40 JKAB Cc1cccc(OCc2nnc(S[C@@H](C)C(=O)Nc3c(C)cccc3C)n2-c2ccccc2)c1 6442706 VDIIXBUAMFAMGU-NRFANRHFSA-N 472.614 5.891 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](CC(C)C)n2nc(SCc3ccccc3C)nc2N1 8594859 AWGVSEAPYGLGMC-OAQYLSRUSA-N 482.053 6.458 0 40 JKAB O=C1O[C@](c2ccccc2)(c2ccc(Cl)cc2)C[C@H]1/C=C(/c1ccccc1)c1ccc(Cl)cc1 8652449 VDUSSYSWTYXXAX-DBRQKGPASA-N 485.410 7.932 0 40 JKAB Cc1ccc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)c(C)c1 8757161 KXYDLEFJWBSEIH-UHFFFAOYSA-N 460.477 5.658 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C)c(C)c4)cc3n2)c(C)c1 8832219 IMNGUMKHMJZKCQ-UHFFFAOYSA-N 471.605 5.518 0 40 JKAB Cc1ccccc1/C=C/c1nc2ccc(I)cc2c(=O)n1-c1ccccc1 8837934 MQRPXEAPHHDBTR-SDNWHVSQSA-N 464.306 5.469 0 40 JKAB Cc1sc2ncn([C@H](C)C(=O)Nc3ccccc3C(F)(F)F)c(=O)c2c1-c1ccc(F)cc1 8844015 CFTSAROBKISOOG-GFCCVEGCSA-N 475.467 5.791 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(-c3ccccc3F)n2C2CC2)cs1 8898278 WADQOIIQFVOQHG-UHFFFAOYSA-N 479.606 6.161 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2F)CC1 9063491 MEBWZGARAFVDOZ-UHFFFAOYSA-N 455.426 5.394 0 40 JKAB CCc1ccc(CSc2nc(-c3ccccc3C)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116418 SFRZLYWNNHJJEJ-UHFFFAOYSA-N 469.610 6.199 0 40 JKAB CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1cccnc1)[C@]21C(=O)Nc2ccccc21 9309159 SIIKHIDEESCFAH-SQRAXXTESA-N 491.591 5.060 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9336128 MLFRERWIQNHSNT-LJQANCHMSA-N 475.599 5.269 0 40 JKAB Cc1noc(C)c1COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1 9339418 UDGITYQGMYSSRV-HHHXNRCGSA-N 483.524 5.366 0 40 JKAB CCCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1 9382929 AJNJFAZIHVQIHW-UHFFFAOYSA-N 450.511 5.213 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2)Nc1cc(F)ccc1F 9390370 XAQQVFIDWKBTLT-GHRIWEEISA-N 486.474 5.501 0 40 JKAB O=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9404539 SFIHVTHTHGNRAD-UHFFFAOYSA-N 491.638 5.365 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3ccc(Cl)cc3)[C@@H](c3cccc(OC)c3OC)C2)cc1 9443982 JQNYGWBWVKWXFR-HSZRJFAPSA-N 497.016 5.836 0 40 JKAB Brc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)cc1 9462817 QMGHAOZFCMFBQS-MFXVKMIXSA-N 473.414 7.047 0 40 JKAB O=C(c1ccc(Cl)cc1)N1N=C(c2ccc(Br)cc2)C[C@H]1C1Nc2ccccc2N1 9517142 CMEUIRSREBLWTK-NRFANRHFSA-N 481.781 5.585 0 40 JKAB Cc1ccc(-c2nn3c(C(C)C)nnc3c3ccccc23)cc1NS(=O)(=O)c1ccccc1 9546072 AFIQQAGWDYKLKX-UHFFFAOYSA-N 457.559 5.177 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1ccccc1C(F)(F)F 9571826 UOKHLRLKRJZZDG-UHFFFAOYSA-N 486.494 5.747 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)NCCc1cccs1 9589159 IZJPPSSHWZKVSZ-UHFFFAOYSA-N 494.045 5.582 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3cc(C)n(C4CC4)c3C)nnc2[C@H](C)N2CCCCC2)cc1 9645728 KDEFFOPHSBIOBJ-FQEVSTJZSA-N 493.677 5.551 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)cc1F 9750029 HQPPRSIKGHVYNV-UHFFFAOYSA-N 479.558 5.431 0 40 JKAB C[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 9780881 PAHKVTMROASHBS-JGFGOQIWSA-N 461.315 5.865 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)c1ccc(Br)cc1 9790628 IZARCPVDDKZCQF-LIRRHRJNSA-N 490.398 5.389 0 40 JKAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 9846740 PIZKIGHQELROBJ-UHFFFAOYSA-N 454.917 5.064 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(OCc3ccccc3F)cc2)n2ncnc2N1 9906898 QFBGGFYYTZKQMD-SANMLTNESA-N 483.547 5.541 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@H](C)C(=O)Nc3cc(C)ccc3C)n2)cc1 9908100 QUUNPIFDVNKZLK-OAQYLSRUSA-N 481.604 6.032 0 40 JKAB Cc1ccc(Cl)cc1-n1ncc2c(Nc3ccc(Oc4ccc(Cl)cc4)cc3)ncnc21 10253957 ZRIAPKMLTSASFQ-UHFFFAOYSA-N 462.340 6.967 0 40 JKAB O=C(Oc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1sc2ccccc2c1Cl 12137475 FUMMQQOYKOOLFU-UHFFFAOYSA-N 499.396 7.861 0 40 JKAB COc1ccccc1CN(C(=O)Cc1c[nH]c2ccccc12)[C@H](C(=O)NC1CCCCC1)c1ccco1 12475845 MHISXNQVUDVGMD-LJAQVGFWSA-N 499.611 5.531 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)COc4ccc(Cl)cc4C)cc3)sc2c1 12497175 ROOREIYABOSVBO-UHFFFAOYSA-N 482.030 6.126 0 40 JKAB Brc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(-c5ccccc5)cc4)=NN32)cc1 12559122 PUBUEKSACBIQNN-XTEPFMGCSA-N 481.393 7.358 0 40 JKAB Cc1ccc(-n2c(SCc3cn4ccsc4n3)nc3sc4c(c3c2=O)CCCC4)cc1 12623990 SBYCKUQWRNYGDF-UHFFFAOYSA-N 464.641 5.636 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OC(=O)CCCCCNC(=O)OCc3ccccc3)ccc12 12661894 SJMDGQVMQRMSRE-UHFFFAOYSA-N 479.573 5.836 0 40 JKAB biogenic CCC(=O)N(c1nnc(SCC(=O)c2cc(C)n(Cc3ccccc3Cl)c2C)s1)C1CC1 12676759 SOBINBKXWMELJS-UHFFFAOYSA-N 489.066 5.539 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCN3CC)C(=O)Nc3cccc(Cl)c3)cc2c1 12708912 BMJVYXRJURWRDL-QFIPXVFZSA-N 483.012 5.099 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 12783106 QICFZDCNLDKNRT-VWLOTQADSA-N 496.654 5.342 0 40 JKAB COc1ccccc1-c1cc(COC(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)on1 12905202 ZOOHTBYSQSVJMO-DEOSSOPVSA-N 464.562 5.146 0 40 JKAB CCCOc1c(Br)cc(/C=C/C(=O)c2ccc(O)c(CCCl)c2)cc1OC 13013634 MELIHQZUIOFNDJ-GQCTYLIASA-N 453.760 5.630 0 40 JKAB COc1ccc(CN(C)Cn2nc(Cc3ccccc3)n(-c3cccc(C)c3)c2=S)cc1OC 13071965 NORXAWOZFSYOKB-UHFFFAOYSA-N 474.630 5.409 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)/C=C/c1ccc(Br)s1 13095998 OZVGARPPFPYADL-QPJJXVBHSA-N 481.721 5.293 0 40 JKAB CCCN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)Cc1nnc(-c2ccco2)o1 13164481 CEOPXCOIZOHPOV-HXUWFJFHSA-N 493.951 5.166 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc(CC)ccc2[nH]c1=O 13499237 YJQZWGLBTPLFDI-RUZDIDTESA-N 474.609 5.329 0 40 JKAB Fc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C5CCCCC5)CC4)n3n2)c1 13562741 IMRKFOPZACXWMX-UHFFFAOYSA-N 455.581 5.657 0 40 JKAB CC[C@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713531 QPZSKQNOEPKEFO-AUJBFMOVSA-N 480.674 5.646 0 40 JKAB CCOc1cccc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1OCc1ccccc1Cl 13729759 ZVLBLVOHFKSENJ-ZBBKGZSWSA-N 454.054 7.012 0 40 JKAB Cc1ccc(-c2c([C@@H]3c4ccccc4C(=O)N3Cc3ccc(F)cc3)c3ccccc3n2C)cc1 13942416 FFTOXORUVDGBFM-PMERELPUSA-N 460.552 7.038 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2cc(Cl)ccc2Cl)cc1 14154314 FYOZBYVTKGKROU-UHFFFAOYSA-N 491.440 6.061 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccc(Cl)c(Cl)c1 14275416 QIWLSLMDLLGGEB-UHFFFAOYSA-N 475.788 6.317 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)cc1 15669802 GUFWFRMNDGWTHH-QGZVFWFLSA-N 478.504 6.203 0 40 JKAB Cc1ccc(SCCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc1 15881858 RNJNUZSJNIQOCR-UHFFFAOYSA-N 479.696 6.442 0 40 JKAB O=C(Oc1cc(-c2cccc(C(F)(F)F)c2)c2oc(=O)sc2c1)c1cccnc1Cl 15906703 CLFGZXLVEDGLGX-UHFFFAOYSA-N 451.809 5.808 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccccc1Sc1ccccc1 16491696 LWUVJHUVRGQMOP-UHFFFAOYSA-N 482.627 5.076 0 40 JKAB COc1ccc(NCc2nn(CC(=O)Nc3ccc(Cl)cc3)c(=S)n2-c2ccccc2)cc1 16769734 WHWIQJDBCYOKDR-UHFFFAOYSA-N 479.993 5.316 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 16788871 OENDRSCSKWDOMK-UHFFFAOYSA-N 499.423 6.371 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2c(-c3ccc(C)cc3)csc2c1=O 16846788 QHXRCNIMARXZMV-UHFFFAOYSA-N 484.046 6.146 0 40 JKAB CCN1CCC[C@@H](Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc3ccc(Cl)cc23)C1 16975554 PQFAFWJBAOARNU-MRXNPFEDSA-N 450.801 6.230 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1 18164163 JMMLNUUELLOJTF-YUXAGFNASA-N 492.497 6.031 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N1CCC2(CC1)N=C(SCc1ccccc1)C(c1ccccc1)=N2 20132459 HDWFDMQLEOCGRW-UHFFFAOYSA-N 489.044 6.499 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc(Cl)cc2)c2ccccc23)cc1 20355962 GEZHSQAQYCDFDJ-UHFFFAOYSA-N 492.004 5.499 0 40 JKAB Fc1ccc2[nH]c3c(N4CCN([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)ncnc3c2c1 20439340 NQHVNCPTDFLEKF-AREMUKBSSA-N 471.967 5.815 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(Br)cc5)o4)cc3n2)cc1 20609961 TUOFGEJTWZIULD-NTCAYCPXSA-N 499.368 6.403 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 21005703 BWUJEXGXAAXIHS-DEOSSOPVSA-N 459.933 5.688 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(Cl)cc1 21227221 RHQLSGTYWPCZNG-MRXNPFEDSA-N 492.004 5.114 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1 21576920 SJUVQTSRIJERBV-UHFFFAOYSA-N 469.541 5.046 0 40 JKAB Cc1c(Cl)cccc1NC(=O)Nc1ccc(SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 21801048 QQGCHMRPAAJXAO-UHFFFAOYSA-N 482.997 5.370 0 40 JKAB CC[C@H](C)N(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22256282 LRNUVEXNTWTEII-RBBKRZOGSA-N 492.620 5.106 0 40 JKAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N[C@H]1CCCc2ccccc21 22307552 LLCYZGDCFAXKTC-QHCPKHFHSA-N 488.531 5.095 0 40 JKAB O=C(NC(=S)Nc1cccc2c(O)cccc12)c1cccc2c(Br)cccc12 22531531 YPZXIOKKOFWLNS-UHFFFAOYSA-N 451.345 5.588 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N(C)C2CCCC2)cc1 22534815 SCEMHHCSUYWNGM-UHFFFAOYSA-N 462.615 5.405 0 40 JKAB O=C(c1ccc(-c2nnc(-c3ccccc3)o2)cc1)N1CCN(Cc2cccc3ccccc23)CC1 22889664 BAHCIAUDOSADJG-UHFFFAOYSA-N 474.564 5.515 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1c2ccccc2SC[C@H]1c1ccccc1 23042611 QMUXTTNMUOWZHM-QFIPXVFZSA-N 485.638 5.647 0 40 JKAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCCC[C@H]1c1nc2ccccc2s1 24386625 MRSVMQNCARHQJL-QFIPXVFZSA-N 461.635 5.925 0 40 JKAB O=C(N[C@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1Cl 27496277 OSQQGGXZSPWLFI-CQSZACIVSA-N 457.966 5.608 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccncc2)cc1 28402168 GFXRVAXDFLHPLF-UHFFFAOYSA-N 465.966 5.112 0 40 JKAB CC(=O)N1CCc2cc(C(=O)[C@H](C)NC[C@H](c3ccccc3)c3c[nH]c4ccccc34)ccc21 28654322 WRLFNFFZUCMLKI-UQBPGWFLSA-N 451.570 5.070 0 40 JKAB C[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1)c1ccc(C(F)(F)F)cc1 30115564 BOIQHAKHTJUECA-FXAWDEMLSA-N 454.492 5.588 0 40 JKAB O=C(Nc1ccc(-n2ccc(C(=O)O)n2)cc1)c1cccc(COc2ccc3ccccc3c2)c1 36614285 HFBXMEKCDONIAY-UHFFFAOYSA-N 463.493 5.555 0 40 JKAB Cc1c(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 36617617 FWYPIUGRJDLFLG-UHFFFAOYSA-N 497.986 5.302 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)Cc4cccc5ccccc45)cc3)o2)cc1 39744848 MFLNIYOPEDLOER-UHFFFAOYSA-N 478.508 5.332 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(C)cc2)cc1 44802640 ZTXPDFWKMGZHAG-UHFFFAOYSA-N 492.519 5.247 0 40 JKAB CC(C)(C)c1cc(N2CCN(Cc3ccccc3)CC2)n2ncc(-c3ccc(Cl)cc3)c2n1 54284497 FYELGPIQBPJRMA-UHFFFAOYSA-N 460.025 5.669 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3ccsc3c2=O)c1 57488267 PDAGDYXYUUJAPW-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 59477611 WNYAANZZVIDDCS-UKTHLTGXSA-N 475.331 7.714 0 40 JKAB O=c1/c(=C\c2cccs2)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 59567817 ZYRLRTDDAZIKNQ-XOYGFPHKSA-N 461.011 5.034 0 40 JKAB Nc1c(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C2CC2)sc2ncccc12 64370071 MRQLANNSCNCEFP-UHFFFAOYSA-N 491.429 5.510 0 40 JKAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4cc(Cl)cc(Cl)c4)nccn3n2)cc1 67290579 HSVVNFOHPZPSDL-UHFFFAOYSA-N 473.385 5.833 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1F 67689910 RMRVOGZHDYKYBW-UHFFFAOYSA-N 473.982 5.338 0 40 JKAB O=C(CCCc1ccc2cccnc2n1)NCc1cc(-c2ccc(F)c(C(F)(F)F)c2)no1 72315715 SWKGPCNQBPGWNX-UHFFFAOYSA-N 458.415 5.082 0 40 JKAB in-vitro O=S(=O)(c1ccccc1)N(Cc1ccc(Cl)cc1)Cc1nc(-c2ccc(Cl)cc2)no1 101150471 OSAAIPRGTIJMEX-UHFFFAOYSA-N 474.369 5.435 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 101361157 DZGVUFMZKLGRPH-XPGKHFPBSA-N 476.557 5.300 0 40 JKAB COc1cc([C@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccccc4Cl)nn32)ccc1O 102680007 SPIYXEAXRPEZKQ-NRFANRHFSA-N 468.966 5.610 0 40 JKAB CCOC(=O)CN1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(OC)c(OC)c1OC 102701303 PLDJJCFOJQYDRV-VWLOTQADSA-N 494.588 5.541 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)C(=O)[C@@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21 102964405 YRDZXMGIXPRCGR-ATIYNZHBSA-N 473.500 5.176 0 40 JKAB CCOC(=O)[C@@H]1C[C@@]2(c3ccccc3)C(=O)[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1 104077416 CRJBDNJRGXZVMW-VEYDHLCMSA-N 484.595 6.639 0 40 JKAB COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 107690741 NROAMZOOKXOBBA-UHFFFAOYSA-N 464.930 5.249 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C)c3ccccc3n2)cc1 138659620 URSSQQQXPAKUFD-UHFFFAOYSA-N 460.917 5.668 0 40 JKAB O=C(Nc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)c1ccc(Br)cc1 139141302 NJYFXSQVBHSNHI-UHFFFAOYSA-N 487.353 6.746 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222548718 FPSXFDNMEZBWEL-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB CC[C@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(C)c(C)c1)S(C)(=O)=O 222628140 DWJMJJQRUPWCGD-DHIUTWEWSA-N 472.651 5.047 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 222791625 GUJHWRWHCXKYAI-OAQYLSRUSA-N 485.452 5.698 0 40 JKAB Cc1cc(C)cc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)c1 222910002 RESIQLXOQPQDCZ-QFIPXVFZSA-N 476.642 5.255 0 40 JKAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 222931415 CPHRIPXGOKRSMN-SFTDATJTSA-N 455.425 5.263 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223257970 RZPIJXHZRWZUIH-XMMPIXPASA-N 452.639 5.393 0 40 JKAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223285546 GXHKIEVOAJHTIY-NHCUHLMSSA-N 461.418 5.183 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223356383 MSROYGWOLPHFHY-JOCHJYFZSA-N 495.516 6.588 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1OC 223449611 KWYHSVVDZAZUHU-IBGZPJMESA-N 481.420 5.103 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1Cl 223488859 WSRXURKENXNJHI-PKTZIBPZSA-N 463.969 5.233 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223839658 QURIFQQWHCKIRN-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C(=O)OC)cc1 223840675 MICCNXKBCRHOIL-CLJLJLNGSA-N 498.608 5.235 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Br)cc3)o2)cc1 223872894 DKTXSUISUOHTKP-DHIUTWEWSA-N 492.398 5.987 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223971788 FMPSZYYGSPDRIW-VSGBNLITSA-N 495.652 5.684 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 224216663 CIQCVPXKCYWMCO-RPWUZVMVSA-N 480.420 7.134 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 224239900 RUHUMPNBJDWDFF-GOSISDBHSA-N 481.489 6.055 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 224243147 PWBZHZJFPUGTNY-AREMUKBSSA-N 466.691 5.711 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 224311872 NAXDWEIHTFLDKY-SFHVURJKSA-N 465.034 5.541 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 224323110 XLIAATYEEYLKAL-RUZDIDTESA-N 495.088 5.987 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)cc1 224329075 WMJCMLJZKSBMKN-FTJBHMTQSA-N 454.599 5.620 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 224427129 PHONLOLAZQKEIG-AREMUKBSSA-N 460.593 5.313 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)c1 224546696 YHUJRABEUBWUMR-DNQXCXABSA-N 496.419 6.834 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1OCC 224726112 HVZXDPXOXHEHLJ-HSZRJFAPSA-N 494.676 5.591 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COCc1ccccc1 224752843 ZEPREHJMYXLPOU-UHFFFAOYSA-N 453.538 6.847 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224784436 WPUPMHHNTZYYHG-MUUNZHRXSA-N 456.630 5.319 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 224875748 DHVKLSQXHUKZQL-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224878224 NAHAAJIQHAOYEZ-ZEQRLZLVSA-N 476.989 5.417 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Br)cc3F)o2)cc1 224918940 YJEYXPZFQZOPQD-UHFFFAOYSA-N 481.321 6.561 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1c(F)cccc1Cl 225128805 JZKWJAUOQPFBDF-DEOSSOPVSA-N 459.005 5.586 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225156129 XXAMYRHWDWQGSW-XMMPIXPASA-N 499.051 5.300 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225194403 SPUNIGQVRRGNOH-FQEVSTJZSA-N 489.591 5.053 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 225194891 HTUUYPPMEDDJAY-HXUWFJFHSA-N 453.435 5.419 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c2ccccc2O1 225273797 DJHAAEFBSQIAKZ-HSZRJFAPSA-N 499.032 5.953 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225620083 MNMSOZVKTCGMIL-QHCPKHFHSA-N 487.452 5.472 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 225684042 KKZCSAQDYAUBTJ-YCRPNKLZSA-N 469.840 5.911 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1C 225782536 FHCIKGAXINYIPS-UHFFFAOYSA-N 458.992 5.182 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2ccccc2[C@H]2OC[C@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21 257208783 BNOLDOWDTCHFSC-ZGZOUGAKSA-N 455.639 6.679 0 40 JKAB COc1cccc(C(=O)N2CCC[C@H](Cc3cccc4[nH]ncc34)CC2)c1OCc1ccccn1 257337020 YRANVAWAXJSQLV-FQEVSTJZSA-N 470.573 5.031 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N[C@H](C)C(C)C)cc1 260892630 BBSZDJBFYGDWBE-OAQYLSRUSA-N 450.604 5.165 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3Cl)ccc2Cl)c1C 408545863 PBDSBMKXMZMTJB-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB COc1cccc(C2=NN(C(=O)COc3ccc(C4CCCCC4)cc3)[C@](O)(C(F)(F)F)C2)c1 408563626 QKCZOIARSIINSG-XMMPIXPASA-N 476.495 5.009 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)c2ccc(C)cc2)cc1 408611125 RTQFYOFXNNFSPX-OAQYLSRUSA-N 482.671 5.050 0 40 JKAB CCn1c(S/C(=C\c2cccc(Cl)c2Cl)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408632525 JKQYQWPBVXAYBL-YVLHZVERSA-N 480.373 5.507 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)Nc1cccc(Cl)c1Cl 408664542 RETHQMGBXDQGTP-UHFFFAOYSA-N 451.350 5.019 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c(C)c1 408694196 FHBHPGRPZGCUEK-MRXNPFEDSA-N 493.412 5.817 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc(Cl)cc2Cl)nc1-c1ccccc1 408696240 YMRVYEGGKUNNFI-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB O=C(COC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1)c1ccccc1 408696415 BEZWWOVVKHQDIB-UHFFFAOYSA-N 452.297 5.281 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2ccc(F)cc2)cc1 408698546 NYYRZHCKCPOMIA-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc3ccccc23)nc1-c1ccc(Br)cc1 408699022 QXTIFVSHUQSPJM-UHFFFAOYSA-N 483.369 6.411 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3ccc(Br)cc3)n2)c1 408699058 RFZDPNSDKZOBHD-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB Cc1ccc(C)c(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@H](c4ccccc4)[C@H]3C2=O)c1 408732459 RTRMZGAVHFGPRX-MXGGMJLHSA-N 499.566 5.978 0 40 JKAB CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1OCC 408805541 GLEIZNSAHXRSBD-LJHKDMSPSA-N 465.639 6.538 0 40 JKAB CN1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 408811969 AWSAZJSFZGRCJN-NDENLUEZSA-N 454.345 5.847 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 409093516 AJRDDAFOBQDNIH-PCLIKHOPSA-N 468.940 6.478 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc2-c2ccccc2)cc1 409106806 PGMQGSMNVOTNBK-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(Cc3ccc(Cl)c(Cl)c3)c12 409141006 GPCWLDXPGNMAMB-NHDPSOOVSA-N 473.425 7.004 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(COc2ccc(Br)cc2)cc1 409183857 UGBPYEZJKDTHKZ-UHFFFAOYSA-N 451.147 6.587 0 40 JKAB Cc1ccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)n2C)c(Cl)c1 409205029 NHBNUSWBNLJGIP-GCUVURNUSA-N 495.047 7.791 0 40 JKAB Fc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1 409206343 UZZOJKIVVNFDIY-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)cc1 409340214 SIBCYGPUFRYZTB-WOJGMQOQSA-N 459.365 5.248 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(C(C)C)cc4)C3=O)o2)cc1 409349139 UQQBCAWOAGQHEN-ZVHZXABRSA-N 488.565 5.948 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2c(Cl)cccc2Cl)cc1 409370905 DEQRIRHLECOKSB-XMMPIXPASA-N 497.378 5.901 0 40 JKAB CCCc1cccc2c1OC(C)(C)[C@H]1C[C@@H](C(=O)O)[C@H](CCc3ccccc3OCC)O[C@H]21 585264770 LYXGWOOGQSXETN-CDTXBXJGSA-N 452.591 5.989 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)Cn1cc(C(F)(F)F)cn1 643581876 FUAGNGWGHSVDMF-QFIPXVFZSA-N 486.538 5.350 0 40 JKAB CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2ccc(F)cc2)Cc2cc(F)c(F)cc21 643588893 LHTFYRXDNXFQNO-UHFFFAOYSA-N 495.545 5.005 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2ccccc2C)c1C 647561 TWESVRYNOHVEHS-UHFFFAOYSA-N 456.951 5.700 0 40 JKAB COc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)c1 904914 MLFBTFWGZOPKII-UHFFFAOYSA-N 490.610 5.324 0 40 JKAB C[C@@H](NC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)c1ccccc1 999476 XEWLPHULGYTRGJ-ZNZDAUKMSA-N 493.327 5.797 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2c(Cl)cccc2Cl)C1=O)Nc1nc(-c2ccccc2)cs1 1236539 OBRRGVMHJZTDDQ-MFOYZWKCSA-N 490.393 5.792 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(Cc1cccs1)C(=O)Cc1cccs1 1331569 XSXKOUKOXUVOSJ-SANMLTNESA-N 474.651 5.747 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccccc2OC)cc1 1430339 VJRDMWHREGMSGM-QHCPKHFHSA-N 459.527 5.073 0 40 JKAB O=C(Oc1c(Br)cc(Cl)c2cccnc12)N(c1ccccc1)c1ccccc1 1792715 YLEADPCJNPOQJN-UHFFFAOYSA-N 453.723 6.988 0 40 JKAB Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)Nc1ccc(I)cc1 2084363 CFOIATKRERKZEL-UHFFFAOYSA-N 498.751 6.721 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc4ccccc34)OC2=O)cc(Cl)c1OCc1ccccc1F 2084770 GDYPYACDCSLUBJ-OYKKKHCWSA-N 487.914 6.564 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)OC)cc1)N(C(C)=O)c1ccccc1-2 2104370 WXNYEIZLHLMBOQ-XMMPIXPASA-N 492.601 5.442 0 40 JKAB CC(C)Cc1nc2sc3c(SCc4ccc5ccccc5c4)ncnc3c2c2c1CCC2 2239103 CMBSRRGEWSIJFF-UHFFFAOYSA-N 455.652 7.372 0 40 JKAB CC(C)(C)c1ccc(-c2nc3nc4ccccc4nc3n2-c2cccc(Br)c2)cc1 2254146 GJLBLVSHPOEMEN-UHFFFAOYSA-N 457.375 6.696 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(CSCc2ccc(Cl)cc2)s1 2325211 PLOFNMOIHILYFI-UHFFFAOYSA-N 459.811 6.576 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Cl)c(Cl)c1)N(c1nc(C)c(C)s1)C3=O 2431626 ATPZKGOTSRQVMR-LJQANCHMSA-N 471.365 6.231 0 40 JKAB CCOc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nnc2-c2cccc(Cl)c2)cc1 2632984 BEIAFMKXLUDTIP-UHFFFAOYSA-N 496.017 5.348 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)NC2CC2)nnc1-c1ccc(Cl)cc1Cl 2637671 VQVTWSVEXUSKHI-UHFFFAOYSA-N 461.418 5.735 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2c(ccc4ccccc24)O3)c1 2693913 PKPHXJZIEPNYAA-UHFFFAOYSA-N 489.600 7.033 0 40 JKAB COc1ccccc1N1CCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(C)cc23)CC1 2698703 ITRREZDFAMHMQY-UHFFFAOYSA-N 487.625 5.020 0 40 JKAB COc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2C)CCCC4)c1 3240844 AUAHKSOUGOMFAW-UHFFFAOYSA-N 491.638 5.374 0 40 JKAB Cc1cccc(Nc2ccccc2C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1C 3298954 JHELIVUALLSXSN-UHFFFAOYSA-N 477.870 5.910 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4)n3-c3ccc(C)cc3)n2)cc1 3303093 QRHDEGPGJGNODZ-UHFFFAOYSA-N 497.649 6.405 0 40 JKAB C[C@@H](Sc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)C(=O)NCc1ccccc1 3376966 QXCCUTCMZZMNEA-LJQANCHMSA-N 497.645 5.911 0 40 JKAB CCCCOc1ccc(C(=O)O[C@@H](C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)cc1 3379102 RCLZNNSYNUXPPF-XMMPIXPASA-N 451.950 6.364 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2ccccc2Cc2ccccc2)cc1 3405546 FTNCVKFGXNARSY-QZQOTICOSA-N 469.588 7.090 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c1 4089927 TXERKVWTCIOTOL-UHFFFAOYSA-N 487.625 6.708 0 40 JKAB Cc1ccccc1C1=N/C(=C\c2ccc(OCc3ccccc3)cc2OCc2ccccc2)C(=O)O1 8395968 RQLWXAZWRYJGRE-VEILYXNESA-N 475.544 6.498 0 40 JKAB CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1cc(C)c(C)cc1C 8439082 UVTPQAMPIQJNGE-UHFFFAOYSA-N 471.575 5.365 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(CC(C)C)cc1 8455883 TWPDCEJRGGNGBO-UXHICEINSA-N 471.619 5.928 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCCc3ccccc3)CC2=O)c1 8758635 PQKXRGBYTFPSSY-OAQYLSRUSA-N 455.558 5.207 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 8832349 MLTGILNIHBJKPG-PKNBQFBNSA-N 457.357 7.034 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)ccc3O)oc2c1 8835180 KCVLPAZYGPQDGF-UHFFFAOYSA-N 487.968 6.442 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2ccc(Cl)cc2)o1 8835774 DWYMYIOVRPUKPU-UHFFFAOYSA-N 493.938 6.346 0 40 JKAB CC(C)Cn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)nnc1-c1ccco1 8943140 WVSPWGQNIMMOEY-QGZVFWFLSA-N 497.671 5.787 0 40 JKAB COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2 8961397 YAHROYQKKBIPQL-UHFFFAOYSA-N 458.923 5.124 0 40 JKAB Clc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)cc1Cl 9007743 DQKFWDHOOJUBFA-RUZDIDTESA-N 478.423 6.529 0 40 JKAB CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 9009339 RZRQGDKTTVPNGT-UHFFFAOYSA-N 450.539 5.656 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc(NC(C)=O)cc2)cc1 9052818 IHOFZRJPYGPDRK-MRXNPFEDSA-N 463.559 5.025 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(Cl)c2)cc1 9238159 WLWUNLVDEWWXIM-LEWJYISDSA-N 461.978 5.305 0 40 JKAB C[C@@H](C/C=C/CSc1nc2c(c(=O)[nH]1)[C@H](C1CCCC1)Cc1ccccc1-2)c1ccccc1 9310849 NTRWOKLMPLFBHI-UZXLYKSHSA-N 456.655 7.109 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4ccc(Cl)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1 9358359 QIQUPIJNNLPCJE-FQEVSTJZSA-N 472.328 5.093 0 40 JKAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C)c(C)c2)cc1 9391291 PGZMJLLOYHCTMS-RUZDIDTESA-N 461.558 5.148 0 40 JKAB COc1ccc(CN2CCCN(C(=O)c3ccc(CSc4nc5ccccc5[nH]4)cc3)CC2)cc1 9466857 YOKOPICLGILQSW-UHFFFAOYSA-N 486.641 5.212 0 40 JKAB CN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)C1CCCCC1 9493133 JRHMSJWXTIQMGI-UHFFFAOYSA-N 476.433 5.519 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2c(-c3ccccc3)noc2C)ccc1C 9506911 ITWXTLPLGWSPCB-UHFFFAOYSA-N 477.542 5.020 0 40 JKAB CCOc1ccc2ccccc2c1C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(OC)cc1 9569312 JIUKWBXXTGMTKS-XMMPIXPASA-N 495.622 5.254 0 40 JKAB COc1cccc(NCc2nnc(SCc3cn4cc(C)ccc4n3)n2C2CCCCC2)c1 9607899 ZFPSMQCVTVPBSE-UHFFFAOYSA-N 462.623 5.652 0 40 JKAB CC[C@H](c1nnc(SCc2ncc(-c3ccc(Cl)cc3)o2)n1Cc1ccccc1)N(C)C 9633709 MTTPNMZHUJQXRY-HXUWFJFHSA-N 468.026 5.940 0 40 JKAB Cc1ccccc1/N=c1\oc2ccc(Cl)cc2cc1C(=O)Nc1ccc(-c2ccccc2)cc1 9659628 VLVUEDMIKOQKBJ-OVXWJCGASA-N 464.952 7.546 0 40 JKAB CCCCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)cc1 9670780 KZXVJXWCQVHSFV-MUUNZHRXSA-N 471.557 5.009 0 40 JKAB Cc1nn(C)c(C)c1/C=C/C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 9672045 PJYDFYYHDPQKLW-CCEZHUSRSA-N 459.981 5.215 0 40 JKAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 9790502 YRSPFOQBVDBSQR-WNJJXGMVSA-N 497.982 5.166 0 40 JKAB COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCc2nccn2C(F)F)cc1OC 9882903 UFBRFBOTLXCBQD-GHRIWEEISA-N 491.494 5.687 0 40 JKAB Cc1ccc(NC(=O)CNc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)cc1Cl 9908078 QERYEKXHURYNHG-UHFFFAOYSA-N 495.921 5.649 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)n1nc(NCc2cccs2)nc1NCc1cccs1 9933349 KFOSRSJPDFONBV-JXMROGBWSA-N 455.996 5.632 0 40 JKAB CC(=O)Oc1ccc(C(=O)Nc2ccc3nc(-c4ccc(Br)cc4)oc3c2)cc1 9948878 BXDBPAJOPPIVGQ-UHFFFAOYSA-N 451.276 5.435 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3oc(Cc4ccccc4)nc3c2)cc(OCC)c1OCC 10120019 AYPOSANJTNRZFR-UHFFFAOYSA-N 460.530 5.867 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1ccccc1-c1nc2ccccc2s1 10218948 CJIVVZDFPMEBNU-UHFFFAOYSA-N 454.548 5.295 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc5ccccc45)cc3C[C@@H]2C)cc1 10326623 KPVANAJUROBFII-IBGZPJMESA-N 456.567 5.540 0 40 JKAB CCCCCCC1CCC(C(=O)N[C@H](C(=O)Nc2ccc(Br)c(C)c2)C(C)C)CC1 10490682 KAFCXAMMJWBQFB-XPJNUEMQSA-N 479.503 6.614 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccc(NC(=O)c4ccco4)cc3)cc2)cc1C 11362025 JIIKUKCOQSCDIA-UHFFFAOYSA-N 489.553 5.202 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2cc(C)cc(C)c2)cc1OCCC 11915564 HNDVNVJBTFUALJ-SFHVURJKSA-N 453.539 5.337 0 40 JKAB CCc1noc([C@@H](C)Sc2nnc(-c3ccc(OC)cc3)n2-c2cccc(C(F)(F)F)c2)n1 12521501 GTQRPSWLVZKKAK-CYBMUJFWSA-N 475.496 5.760 0 40 JKAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccc(Cl)cc1Cl 12560749 BZFUQTKBRPPLIY-UHFFFAOYSA-N 493.368 5.208 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)CSc2ccc(C)cc2C)c1 12583561 GFVWQVZGERHWDN-UHFFFAOYSA-N 470.616 5.152 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 12623529 TUXNCFFMEUHVPU-UHFFFAOYSA-N 480.492 5.810 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)c3ccc(Cl)cc3)cc2c1 12644983 LQBQPILHMUNPRX-UHFFFAOYSA-N 467.352 5.686 0 40 JKAB Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)cc1 12738833 MKYQKQIVCCPGLT-UHFFFAOYSA-N 495.612 5.171 0 40 JKAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 12998269 KNFZLCSIBPIOFD-UHFFFAOYSA-N 491.450 5.172 0 40 JKAB C[C@H](Sc1nnc(S[C@H](C)c2nnc(-c3ccccc3)o2)s1)c1nnc(-c2ccccc2)o1 13096878 FKJSCULRASSWCF-OKILXGFUSA-N 494.627 6.345 0 40 JKAB COc1ccccc1-c1nn(CN2CC[C@H]3CCCC[C@@H]3C2)c(=S)n1-c1ccc(Cl)cc1 13098092 RYGPSBWTFCLKHW-RTBURBONSA-N 469.054 6.202 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1-c1ccc(Cl)cc1 13098755 PKWZSKXPJMYGMB-QGZVFWFLSA-N 479.005 5.566 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)NCc3ccccc3)cnc2n1Cc1ccccc1OC 13500054 ZSVJKCBPGGMTLY-UHFFFAOYSA-N 457.578 5.461 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3nc2Cl)C(=O)c2ccccc2F)cc1OC 13561983 LBRCLVFKYRQMHP-UHFFFAOYSA-N 492.978 6.504 0 40 JKAB CC1CCN(c2ccc(C(N)=O)cc2NC(=O)c2ncoc2-c2ccc3ccccc3c2)CC1 13565460 UXIICCAFAZDKHY-UHFFFAOYSA-N 454.530 5.082 0 40 JKAB Cc1cccc(CNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)c1 13671694 KSRGLSAUIFNZNB-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB Cc1ccccc1-n1c(SCc2ccc3ccccc3c2)nc2sc3c(c2c1=O)CC(C)(C)OC3 13942686 LKIRCOPKQWTEMA-UHFFFAOYSA-N 498.673 7.052 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1 14055453 JVLJPCFDZBMOAW-UHFFFAOYSA-N 461.934 5.434 0 40 JKAB CCCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 14273619 NRQSSCSOVVWRBH-UHFFFAOYSA-N 464.009 5.703 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1Cl 14276520 KLKABRBTVRHQBJ-ZDUSSCGKSA-N 494.082 5.177 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)(C)C)cc2)c(C)c1 14666316 XYKZMUHXRQCHAT-UHFFFAOYSA-N 466.603 5.419 0 40 JKAB Fc1ccc(OCc2nc(CSc3nnc(NCCc4cccs4)s3)cs2)cc1 14703989 RFLPKVBWJIAFHD-UHFFFAOYSA-N 464.638 5.721 0 40 JKAB Cc1nc(/C=C/C(=O)Oc2ccc3c(=O)c(-c4c(F)cccc4Cl)c(C)oc3c2)cs1 14772004 CSWPXSLSOFLSSI-RMKNXTFCSA-N 455.894 5.945 0 40 JKAB CCOC(=O)c1c(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)sc2c1CC[C@@H](CC)C2 15838732 DYGAHPLYUIWMKT-CQSZACIVSA-N 488.005 6.030 0 40 JKAB CCOc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2[C@H](C)CCc2ccccc2)cc1 15910612 TZNOOMWPXYZWRE-CICFYOOESA-N 499.636 6.372 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CNCCc3ccccc3)sc3c2CC[C@H](C)C3)cc1 15946844 CYPBRBXQQAKYGG-IBGZPJMESA-N 491.657 5.295 0 40 JKAB CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(OCCC(C)C)OCCC(C)C 16134168 CPLIZGXESZAKKW-UHFFFAOYSA-N 459.364 5.872 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)sc2c1 16321486 WPECJEFQRPERDQ-UHFFFAOYSA-N 470.963 5.295 0 40 JKAB CCOc1ccc(NC(=S)c2c3cc(-c4ccccc4)n4c3c(n2-c2ccccc2)CCCC4)cc1 16776880 PFPUUAYUBLQVRI-UHFFFAOYSA-N 491.660 7.622 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(-c3ccccc3)csc2c1=O 16845031 ZYCRIRIEFJCREK-UHFFFAOYSA-N 475.517 5.412 0 40 JKAB C[C@@H](C(=O)N1c2ccccc2[C@@](C)(c2ccccc2)CC1(C)C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 18286068 HYBFQIXAQRMZGS-GNYLLDTRSA-N 458.602 5.072 0 40 JKAB O=C1C2[C@@H](c3ccccc3)N3CN([C@@H]2c2ccccc2)[C@@H](c2ccccc2)C1[C@@H]3c1ccccc1 19331210 RCVDZIWSDINDPY-IKTFRGFKSA-N 456.589 6.355 0 40 JKAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1)c1ccc(Cl)cc1 20023769 XVYDWMSVBADAIF-RTBURBONSA-N 471.022 5.190 0 40 JKAB CSc1nc(NCCCN2CCOCC2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4 20358076 AFCAJJLQPZGSRU-UHFFFAOYSA-N 491.686 5.251 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cccc3c(Cl)cccc23)CC1 20412561 CLPRMECEMYKYLQ-UHFFFAOYSA-N 470.400 5.704 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1NS(C)(=O)=O 20461845 RMPGNDOYUXNNSP-UHFFFAOYSA-N 479.602 5.169 0 40 JKAB CCCSC1=NC2(CCN(C(=O)NCc3ccccc3)CC2)N=C1c1ccc(Cl)cc1 20578489 YJERFUJEIMUFOE-UHFFFAOYSA-N 455.027 5.386 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc3nn(-c4ccc(C(C)C)cc4)nc3c2)c(Br)c1 20610694 TWHVMCMGFAVDOA-UHFFFAOYSA-N 493.405 5.941 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 20767192 JMTNMIFKWCQVIL-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1ccccc1OC 21005653 RKMJPNULLRQTIA-VWLOTQADSA-N 455.514 5.043 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 21123848 CNESIZQSNYICEY-AVQBUJNVSA-N 497.639 5.580 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1 21124416 AZNJTNBIAZVSHI-UHFFFAOYSA-N 472.029 5.322 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN[C@H]2CCC[C@@H](C)[C@@H]2C)cc1 21548937 KWTDNYWMQJKEKM-YDWBPBGQSA-N 469.629 5.940 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2C(C)C)cc1C 22268648 OPSHTFQIETWTTB-RUZDIDTESA-N 494.657 5.354 0 40 JKAB O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1 22535908 QYNQYIYUIVIZJR-UHFFFAOYSA-N 453.995 5.713 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)Cc2cccc(Cl)c2)cc1 22535931 PGWMMASWPHGMMO-QFIPXVFZSA-N 499.076 5.642 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1cc(Br)ccc1OC 22718088 NIQKEJSLTAAAOP-UHFFFAOYSA-N 481.346 6.144 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4nn5c(C)nnc5s4)cc3C)o2)cc1Cl 22748183 MYGFZIKRYXBCGL-DHZHZOJOSA-N 489.988 6.343 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2OC)cc1Br 22754494 MAUJKBIZKJFPMH-UHFFFAOYSA-N 495.373 6.534 0 40 JKAB COc1ccc(-c2nn(CN3C[C@H](C)O[C@@H](C)C3)c(=S)n2-c2ccccc2C(C)C)cc1 25157155 DZRQCPBUBPQLNQ-OALUTQOASA-N 452.624 5.269 0 40 JKAB O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 26291858 SUHVAWFXNHKQBT-GXTWGEPZSA-N 472.861 5.097 0 40 JKAB C[C@@H]1CCCC[C@@H]1NC[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 28296592 ABGJQFSDZULDCZ-HAFIXEQPSA-N 488.675 7.658 0 40 JKAB CC[C@]1(C)Cc2nc3sc4c(=O)n(Cc5c(Cl)cccc5Cl)cnc4c3cc2CO1 32096565 RBDFOULRROPENT-JOCHJYFZSA-N 460.386 5.603 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)COc4ccccc4C)c3)nc2c1 32109344 UKBOPZJYTLWYPT-UHFFFAOYSA-N 465.962 5.657 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cccc2ccccc12 32114960 IGCJSBXKYFVZBS-UHFFFAOYSA-N 493.922 6.706 0 40 JKAB Cc1sc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)nc1-c1ccccc1 32124584 UPJUQURSDPUCFY-UHFFFAOYSA-N 471.538 5.166 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccccc4F)c4ccccc34)C2=O)CC1 33658326 UYEZYWHRWQNIPZ-OYKKKHCWSA-N 491.588 5.124 0 40 JKAB CCCCc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)cc1 35039547 UVGCFGVITUMPAV-KOEQRZSOSA-N 494.081 7.667 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 35263611 OVIVDSJFZHMETH-UHFFFAOYSA-N 456.885 5.555 0 40 JKAB CCOC(=O)c1nnc2c(-c3cccc(Cl)c3)c(CC)nn2c1CSc1ccc(C)cc1 40385001 YJWMXIGPYSIHIO-UHFFFAOYSA-N 466.994 5.785 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1 57316595 AOAVKLFEYVYKER-UHFFFAOYSA-N 487.463 5.806 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1CCN(c2ncnc3sc(-c4ccccc4)c(C)c23)CC1 58171216 OKVMXBKDBDIQGH-UHFFFAOYSA-N 471.630 5.044 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)cc(C)c2)cc1 67216830 KDZUNMGXPVFQPQ-UHFFFAOYSA-N 477.655 6.137 0 40 JKAB CC(C)N(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1C(=O)OCc1ccccc1 72214949 IPTRKGWLRXZTSV-JOCHJYFZSA-N 453.583 6.095 0 40 JKAB COc1ccccc1[C@H]1CC(=O)Oc2cc3c(c(O)c21)C(=O)O[C@H](C)CCCC(=O)CCC/C=C/3 79188411 MYNUBSUOSNTHMV-WVKSKVRFSA-N 478.541 5.324 0 40 JKAB O=C1C[C@H](c2ccc(Br)cc2)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96115826 ZALSFTWVNAWHCI-MRXNPFEDSA-N 479.282 5.075 0 40 JKAB biogenic CCOc1ccccc1NC(=S)N1[C@H]2CC[C@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2 100433968 NHHQLSZIODZLFW-TWSBKSAYSA-N 482.694 5.046 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c3cc(Br)ccc3n2)cc1 101987119 HCEJKWOPQZQTPB-BJJLKGPWSA-N 491.473 7.342 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)c5cc(C)n(C[C@@H]6CCCO6)c5C)(C4)C2)C3)cc1 102251166 GJGCUGIYGJQUPV-SGQSZCSUSA-N 489.656 5.856 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C[C@@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)c2)c1 102649630 KCHDVIINTSGJCS-WMISLZHDSA-N 464.565 5.485 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Br)cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 102695045 CIVBBXOPQCRVEW-ACRUOGEOSA-N 483.749 5.154 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 102768193 DNMZZPBAOQSDOY-NJYVYQBISA-N 490.840 5.549 0 40 JKAB Cc1ccc2c(c1)N(C(=O)C(C)C)[C@@H](c1ccc(F)cc1)C1=C(O)C[C@H](c3ccccc3)CC1=N2 102883214 ZJBSHRRXJLLMBX-MNNSJKJDSA-N 468.572 7.340 0 40 JKAB Clc1ccc(Oc2cccc([C@@H]3C=C(c4ccc(Br)cc4)Nc4nnnn43)c2)cc1 102949844 GOQBWPMSECEHPM-NRFANRHFSA-N 480.753 5.937 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl)c1ccc(C(=O)c2ccccc2)cc1 107552464 VBXZMTZVNIPMOV-UHFFFAOYSA-N 474.343 6.708 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118923186 CACJBZFPYKHUDV-USLGTUIESA-N 455.815 8.962 0 40 JKAB C[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 208924146 BDQQWAARJITZPR-MRXNPFEDSA-N 463.386 5.066 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C(=O)N1Cc1ccc(Cl)cc1 214140807 SSFFLFOBPCEXQI-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1Cl 216261422 QOTHRAQNMPOONP-HSZRJFAPSA-N 484.961 5.136 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222584498 DDCZLHXPNVATIL-HHHXNRCGSA-N 493.047 5.440 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 222591266 QCRABPVHNVMCSU-HSZRJFAPSA-N 473.375 5.061 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)s1 222597712 JCFAQSJSZAGCSR-UHFFFAOYSA-N 476.649 5.019 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 222600809 AMFUBYBGANKUIT-OAQYLSRUSA-N 451.007 5.044 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 222755836 SRXFYJJQKFRZQD-QFIPXVFZSA-N 497.488 5.567 0 40 JKAB CC[C@H](NC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc2c(c1)CCCC2 223104319 ZBVXHVRQSXHKIN-VWLOTQADSA-N 459.461 6.352 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1 223273013 IRSZCRDWXLSEPZ-RUZDIDTESA-N 481.061 5.598 0 40 JKAB O=C(NCc1ccc(Cl)cc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223352264 DMYGQGKCRJAQGU-GDLZYMKVSA-N 483.011 5.969 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1Cc1cccnc1 223372939 PCBOUTAELLTXQV-IZZNHLLZSA-N 453.615 5.116 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1cccc2ccccc12 223449911 IKIISYMTXHRJHZ-GDLZYMKVSA-N 482.599 5.688 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(C)c1 223637393 JBRSIWCGBKNLPV-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223739149 SFFPSMFGTDEOAS-RXFWQSSRSA-N 481.011 5.576 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223814778 XQTHFFRCRNUWPK-LJQANCHMSA-N 459.055 5.358 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 224065092 SPPIGSWOGRJWIJ-SANMLTNESA-N 463.021 5.357 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)c1 224119542 ZXQXMLXTQVIJFS-GOSISDBHSA-N 491.495 5.323 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 224155882 NGIDYISNOYVMMG-VWLOTQADSA-N 481.061 5.598 0 40 JKAB COc1ccccc1CNC(=O)c1ccc(OC)c(COc2ccc(-c3ccccc3)cc2)c1 224222565 QXOYQDOKXRNLMX-UHFFFAOYSA-N 453.538 5.880 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1cc(C)cc(C)c1 224294100 LZNVHSSMSUYJIM-UIOOFZCWSA-N 454.599 5.675 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 224349202 XCMKFYCOQSJGKN-JWQCQUIFSA-N 494.447 7.388 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 224356379 SMXSEJJDJFVVEX-XMMPIXPASA-N 473.082 5.830 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 224368995 PDDLAJXVBJDOIE-DEOSSOPVSA-N 456.627 5.483 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 224439986 UPRXJHQWULBOHB-QHCPKHFHSA-N 491.459 5.855 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1Cl 224620265 CAJQFVNVASMCOG-ZEQRLZLVSA-N 461.974 6.186 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2sccc2C)cc1 224658203 KPJBJFCEZBHDNO-RPWUZVMVSA-N 457.624 6.729 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1 224658676 SFUBNJSZIXHZLG-RPWUZVMVSA-N 478.042 7.074 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 224706286 XAWINQLDKUCJME-OAQYLSRUSA-N 460.640 5.358 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224707055 CCOQDSLEDLBBOH-JOCHJYFZSA-N 452.664 5.652 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 224789588 DGULEOFIODLCSZ-QGZVFWFLSA-N 463.405 5.238 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 224811961 JXIODWIBYOUWFF-JOCHJYFZSA-N 481.489 6.055 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224896735 FDWZJZSGQVVHOL-SANMLTNESA-N 463.021 5.356 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 224937965 CUFZXALTOUZRGN-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 225078598 JXULSCSRLHTPIF-IAGOWNOFSA-N 495.845 5.122 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 225126534 OBCWXMUQSFRIFS-MRXNPFEDSA-N 497.850 5.892 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 225157618 HHLFTJBXERBHRA-XMMPIXPASA-N 468.638 5.059 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 225226938 WNOLYKHXTOJEOA-OAQYLSRUSA-N 485.452 5.699 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 225610762 KHUGFCTVNBWFPU-FNZWTVRRSA-N 465.037 6.148 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 225710407 ZPZLYWXNPVCMNU-MBSDFSHPSA-N 463.449 5.957 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225761950 VLJCKBSUQKMREG-MUUNZHRXSA-N 456.630 5.340 0 40 JKAB O=C(NCc1nc(-c2cccc(Cl)c2)no1)c1cccc(OCc2ccccc2Cl)c1 225781399 UHLDTURCOJWHQY-UHFFFAOYSA-N 454.313 5.552 0 40 JKAB Cc1ccc(OC[C@H](C)NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1C 225791230 OEFYLDMKPZGZFH-NRFANRHFSA-N 474.670 6.586 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc3sncc3c2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 226041942 WPBYXTQPQGDKEI-UHFFFAOYSA-N 493.654 5.360 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3ccc(C)cc3[nH]c2=O)C[C@H]1c1ccc2nccnc2c1 226779623 KOOIZYKABFWYFI-SANMLTNESA-N 473.536 5.144 0 40 JKAB COc1ccc(CN(C(=O)COc2c(Cl)cccc2C(=O)O)[C@@H](C)c2ccccc2)c(OC)c1 257251587 JRKFAUDDTMSGIC-KRWDZBQOSA-N 483.948 5.224 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CCCN(C(=O)c3ccccc3)C2)ccc1Cl 257273023 NEXMBJQXZKUHKC-MHZLTWQESA-N 469.025 5.352 0 40 JKAB CCCOc1ccc(CCC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 257315279 VAPMXHDFZRTPIE-UHFFFAOYSA-N 495.406 7.319 0 40 JKAB O=C(c1cccnc1-c1cncs1)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257320239 VVWZFUURPRABSZ-IBGZPJMESA-N 450.951 5.415 0 40 JKAB Cc1cccc(CCN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)cc2)O3)c1 257327294 XAVVSGPGARBUNX-MUUNZHRXSA-N 477.988 5.354 0 40 JKAB O=C(c1cc(-c2ccc(F)cc2)no1)N1CCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257339067 ZABSIADNHDFCQL-NRFANRHFSA-N 451.885 5.690 0 40 JKAB Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3n2)cc1 408571751 FBJHVCFHYBVMOF-FYWRMAATSA-N 493.592 5.824 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2Cl)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 408604797 FFSILJCWKCRCFR-UHFFFAOYSA-N 479.791 6.593 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1 408614048 XRVCDJPBHSXKMN-UHFFFAOYSA-N 497.060 5.569 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Oc3cccc(OC)c3)cc2)cc1OC 408623338 SNKKXRGQRVKURN-UHFFFAOYSA-N 486.362 6.300 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(-c4ccc(C(C)=O)cc4)o3)C(=O)O)n[nH]2)c1 408631091 BWSQWDVBBYCVMJ-XKZIYDEJSA-N 491.525 5.169 0 40 JKAB C[C@@H](NC(=O)COC(=O)CCC(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1)c1ccccc1 408645040 JDJFMYNNYMQANU-GOSISDBHSA-N 497.016 5.631 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)c1 408679814 HDPFPWXUULGIMD-RAWLKHAVSA-N 498.582 5.952 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2cccc(Cl)c2)c(C)c1 408697407 HCBVXPBEMQTYRN-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3cc(Cl)ccc3C)n2)c1 408697689 LBRVUVFFDDBBLC-UHFFFAOYSA-N 466.900 5.305 0 40 JKAB O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc3nc(SCc4cccc(F)c4)sc3c2)[C@H]2C=C[C@H]1C2 408749000 DKDJTANWXDKIAA-FEBSWUBLSA-N 454.548 5.189 0 40 JKAB O=C(O)c1ccc(CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)cc1 408750345 LREBPZOTRKAHIM-UHFFFAOYSA-N 454.960 6.193 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4)c(Cl)c3)S2)cc1 408786011 DTXOCSXXVGNKFM-WDONWYDGSA-N 485.436 6.734 0 40 JKAB COc1ccc(C2=N/C(=C/c3cccc(OC(=O)c4ccc(Br)cc4)c3)C(=O)O2)cc1 408989197 SLNDJCQDMMPJRI-KGENOOAVSA-N 478.298 5.021 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1c1ccccc1Cl 409055692 ALDFLNOCOCXMEK-ZDLGFXPLSA-N 450.730 7.148 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409056141 FIKXCFNUWVXWKG-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=C1/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)NC(=S)N1C1CCCCC1 409079251 JARZVVUTLBAKLP-NDENLUEZSA-N 479.404 6.102 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Sc4ccc(C)cc4)o3)C2=O)cc1 409108130 RYPMZQCEKSNAMO-KGENOOAVSA-N 494.594 5.813 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)c2ccccc21 409121427 WWAGFHGRUNVXQF-XKZIYDEJSA-N 480.377 6.710 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CCOc4ccccc4F)c4ccccc34)C2=O)cc1 409137543 XAKNPFFOYWGLFX-XYGWBWBKSA-N 472.541 6.409 0 40 JKAB O=c1c2c3c(sc2nc(SCCOc2ccc4c(c2)OCO4)n1-c1ccccc1)CCCC3 409149482 HMJFQAUDOHDBTR-UHFFFAOYSA-N 478.595 5.226 0 40 JKAB Fc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2F)cc1 409193162 DFESKAYXUNJVTB-UHFFFAOYSA-N 483.150 6.681 0 40 JKAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c2ccccc21 409226612 VMEMEYPCMZUFIX-OCKHKDLRSA-N 457.914 5.129 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 409337812 WNIRDPOAVPSUTD-SEEPXDQQSA-N 487.433 6.207 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cc2cc(Br)ccc2o1 409356218 GAFXAPLYSISEEN-UHFFFAOYSA-N 491.798 5.858 0 40 JKAB CC(C)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1 409358281 LBYMSGZYRIBFKM-UCQKPKSFSA-N 460.555 5.550 0 40 JKAB CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccc(Cl)cc4)ccc3O2)cc1 585266762 HACYZSGPNQXHKP-MUUNZHRXSA-N 477.988 5.566 0 40 JKAB COC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCn3nc(C)cc3C)c2)CC1 585272404 SVPISLADWIXDLZ-UHFFFAOYSA-N 484.040 5.292 0 40 JKAB O=C(CN1CCc2ccccc2C1)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643569219 NZOXTGJQDDENPV-UHFFFAOYSA-N 495.711 6.434 0 40 JKAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCc3ccc(C)cc3)ccc21 643571011 RBLFSGXESBYULY-UHFFFAOYSA-N 498.671 5.639 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(Cc3c(F)cccc3F)CC2)C(=O)N1 643579206 UVFHHYJEKPJYDL-QHCPKHFHSA-N 484.631 5.883 0 40 JKAB COCc1ccccc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C)CCCCCO2 643579925 LRCIKXZESSVJEL-UHFFFAOYSA-N 472.629 5.348 0 40 JKAB CCCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2ccc(F)cc2c1=O 669560145 ZPXLFEPAXWIXSN-UHFFFAOYSA-N 475.343 5.050 0 40 JKAB O=C(Nc1ccc(Br)c2cccnc12)c1ccc(Cn2cc(Br)cn2)cc1 647171 FXIWHOSHJNVENM-UHFFFAOYSA-N 486.167 5.257 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)Cc1cccs1 922514 UUMIPRQSMQGDNO-SANMLTNESA-N 462.615 5.215 0 40 JKAB CCn1c(CNc2cccc(Cl)c2)nnc1S[C@H](C)C(=O)Nc1cccc2ccccc12 976286 SKYYHATVBHMVIS-MRXNPFEDSA-N 466.010 5.836 0 40 JKAB Cc1cc(Cc2cc(Cc3cc(C)cc(C(C)(C)C)c3O)c(C)cc2C)c(O)c(C(C)(C)C)c1 1688210 KPIWBQQKOPSARL-UHFFFAOYSA-N 458.686 8.108 0 40 JKAB in-vitro Cc1ccccc1-n1c(SCc2cccc3ccccc23)nc2nc3c(cc2c1=O)CCCC3 1796089 CWJYNRLCWQCUQD-UHFFFAOYSA-N 463.606 6.413 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)c1 2194604 OMOOJPNSOUKMDB-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc4ccccc4c3)nnc2-c2ccccc2F)cc1 2224769 QUEWMEULIMTDQP-UHFFFAOYSA-N 469.541 6.210 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(I)cc3)c3ccccc3n2)cc1 2285521 AOBIJNQWYRYNIX-UHFFFAOYSA-N 480.305 5.767 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccccc3)sc2c1)c1ccc(Br)cc1 2371451 XAPBSEDHNIFCTE-UHFFFAOYSA-N 455.402 6.603 0 40 JKAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccccc1OC 2378427 LOVWXKWIFSVRGY-XYFQYJLHSA-N 452.535 6.292 0 40 JKAB CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccccc3C)c(N)c2c1-c1ccc(Cl)cc1 2392185 FPODPHKTRRVNCI-UHFFFAOYSA-N 479.989 6.245 0 40 JKAB Cc1c(-n2c(SCC(C)C)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 2618923 QPJWQPSLAGVVLG-UHFFFAOYSA-N 453.999 5.134 0 40 JKAB Cc1ccc(Nc2nc(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)cs2)cc1 2621042 GEKZXFRMMWXFJW-GOSISDBHSA-N 469.661 5.986 0 40 JKAB Cc1sc2nc(SCC(=O)N3c4ccccc4C[C@@H]3C)n(-c3ccccc3)c(=O)c2c1C 2635230 SFJASYDFEZBWIG-HNNXBMFYSA-N 461.612 5.134 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(OC)c4)n2)Cc2cc(C)ccc2O3)cc1 2688060 FBRVHRGMYSDGQM-UHFFFAOYSA-N 499.592 5.897 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCCC4)sc2c1 2753258 SIVWYGMNTPAUOD-UHFFFAOYSA-N 462.036 7.011 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1ncnc2sc(C)c(C)c12 2886841 JJQXWVLONLOGII-UHFFFAOYSA-N 487.628 5.846 0 40 JKAB CCOc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(OC)c(OC)c2)C[C@@H]3C(F)(F)F)cc1 3012567 FXXRBNOLSAZLGC-WIYYLYMNSA-N 490.482 5.212 0 40 JKAB COc1ccc(Nc2nnc(S[C@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)s2)cc1 3221443 RZRJNQVOICXSBN-QFIPXVFZSA-N 476.627 6.379 0 40 JKAB CCOC(=O)c1c(C)n(CCc2ccccc2)c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc12 3246450 YUQVORBHGXKKEM-UHFFFAOYSA-N 490.987 6.040 0 40 JKAB O=C(CSc1nnc(Nc2ccc(SC(F)F)cc2)s1)N[C@@H]1CCCc2ccccc21 3314769 XOCWHTNEJUEDCV-QGZVFWFLSA-N 478.615 5.882 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1)c1ccc(Br)s1 3328236 KQEWEAZAHRDSEA-UHFFFAOYSA-N 495.811 5.652 0 40 JKAB O=C(CCCc1nc2ccccc2s1)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 3331293 AOMYCUMFKYRMPY-AREMUKBSSA-N 463.530 6.109 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(OCCC(C)C)cc2)N2C(=O)CCSC2=N1 3637560 LBPSACKHHCYERO-VWLOTQADSA-N 478.614 5.505 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 3881985 MIJYXULNPSFWEK-WIWIRLGMSA-N 456.711 7.234 0 40 JKAB biogenic CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OCC(C)C)c4)cc3n2)cc1 4122930 KCWDMLLITFTEES-UHFFFAOYSA-N 471.605 5.862 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)Nc3ccccc3CC)cc2c1 6135060 MYBAMHRSMAVHSK-UHFFFAOYSA-N 464.679 5.194 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C)C3 8432444 UZTBGHAWYMUUQO-MRXNPFEDSA-N 456.633 5.398 0 40 JKAB CC(=O)c1cccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c2N)c1 8446000 UHUJVZYYSOUOJM-UHFFFAOYSA-N 498.007 7.321 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1 8453313 KOJOCTVLKSAWET-UHFFFAOYSA-N 476.532 6.028 0 40 JKAB COc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)nc3ccccc32)cc1 8752860 RLQUWOSUNKEUFS-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB CCc1ccc(NCc2cc3cc(OC)c(OC)cc3n(CC(=O)Nc3ccc(C)c(C)c3)c2=O)cc1 8756990 OROKKGGQDXFXQM-UHFFFAOYSA-N 499.611 5.449 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc(NCc3ccccc3)s2)cs1 8900182 NCMLOVICBMUNIX-UHFFFAOYSA-N 453.618 5.584 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 8926536 YOPYCEOCNLJALK-UHFFFAOYSA-N 476.476 5.675 0 40 JKAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O)c1ccc(-c2ccccc2)cc1 8966184 PLKYTPBOONPVQA-WENCNXQZSA-N 477.564 5.151 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1OC 8969117 XADRVDGCPASHLF-RUZDIDTESA-N 486.531 6.248 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3c(Cl)nc4sccn34)n2)cc1Br 9112327 FRNQHVKZTYAAEB-UHFFFAOYSA-N 469.773 5.196 0 40 JKAB Oc1cc2ccccc2cc1-c1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@H]3c1ccccc1 9191851 HEJFCERCOXHMQM-HHHXNRCGSA-N 492.538 7.089 0 40 JKAB COc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 9210380 IXBALEIDQQGARE-VSKRKVRLSA-N 469.324 5.053 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9237046 QOJQDMSLGPAUBN-BHBYDHKZSA-N 486.612 6.905 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(C)n1-c1nccs1 9244988 NGJBHDTWPNRMBF-UHFFFAOYSA-N 461.572 5.366 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N[C@H](C(N)=O)c3ccccc3)c2c1C 9255119 YUTBWBBLJMNSPI-FQEVSTJZSA-N 492.626 5.107 0 40 JKAB Cn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCC(=O)c1ccc(Cl)cc1Cl 9328999 KVOLECZUGCVUOR-UHFFFAOYSA-N 483.808 5.322 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@@]2(c2ccccc2)C(=O)N1c1ccc(Cl)cc1 9334802 NGKKCMHSBRWVPL-WWPJHQMMSA-N 480.951 5.713 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3cccc(C(F)(F)F)c3)s2)c1C 9364823 LKSFPDYEWQRSTQ-UHFFFAOYSA-N 466.510 5.157 0 40 JKAB CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3cccc(Cl)c3)oc3ccccc23)n1 9431800 INKMJCNWDALHHW-UHFFFAOYSA-N 487.368 6.146 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(CN4CCCC4)cc3)n2Cc2ccco2)c1 9484352 FMQWWSPPPIWAOY-UHFFFAOYSA-N 487.629 5.221 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCO2 9491496 LDCBNHTVZZAMPO-INIZCTEOSA-N 456.527 5.054 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2cc(C(C)C)no2)nnc1-c1cccnc1 9509002 XEQCBSZWGMNMHC-UHFFFAOYSA-N 476.606 5.296 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccc(C)cc5)nc4c32)cc1OC 9584250 HRLGABSPMIQKJT-HSZRJFAPSA-N 466.497 5.108 0 40 JKAB Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)N[C@@H](CCCc1ccccc1)c1ccccc1 9636882 GGNMGQHGQAUHCP-MHZLTWQESA-N 471.576 5.426 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1 9761234 KYYJQWFPEVVLIJ-SSEXGKCCSA-N 488.616 6.534 0 40 JKAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3c2=O)cc1C 9857091 JYVVPZKFQYNRSK-UHFFFAOYSA-N 495.000 5.052 0 40 JKAB O=C(CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)N1CCN(c2ccc(F)cc2)CC1 9968994 DVADJSWHQZJLMG-UHFFFAOYSA-N 484.647 5.447 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)Cc4ccc(Cl)cc4)ccc3o2)cc(OC)c1OC 10120229 GZUFSHRXYYSDRO-UHFFFAOYSA-N 452.894 5.355 0 40 JKAB COc1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F 10272263 CCKNOAYOJLVIGT-RDUMOYBVSA-N 474.588 6.263 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1C 10275451 RPKJALMELFPTCL-UHFFFAOYSA-N 459.571 5.050 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 10328967 PKEJXROYYQOEEP-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB COc1ccc(CNC(=O)CCc2c(C)c3cc4c(C(C)(C)C)coc4c(C)c3oc2=O)cc1OC 11867419 TZPUHIJEXOYAST-UHFFFAOYSA-N 491.584 5.720 0 40 JKAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3cccc(F)c3)[nH]2)cc1 12252163 LJRDTTBDDITYMW-UHFFFAOYSA-N 481.574 5.088 0 40 JKAB CCc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2Cc2ccc(OC)c(OC)c2)cc1 12413248 NVLAJEFUELHHLW-DEOSSOPVSA-N 475.585 5.266 0 40 JKAB biogenic O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1CCCc1ccccc1)Nc1ccc(Cl)cc1 12469001 YUWUPTSRCONQRA-DEOSSOPVSA-N 492.044 5.299 0 40 JKAB Ic1ccccc1C=C(c1nc2ccccc2s1)c1nc2ccccc2s1 12578858 NVISUEMTGQLECC-UHFFFAOYSA-N 496.398 7.100 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2cccc(Cl)c2Cl)NC(=O)N1 12619163 SCSUZXLSWLSINJ-MRXNPFEDSA-N 455.139 5.023 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN(C)CCOc1ccc(Cl)cc1 12630642 VCYNKPGDEIGCGB-UHFFFAOYSA-N 479.023 5.256 0 40 JKAB CN(Cc1c(F)cccc1Cl)C(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O 12732463 FRHCEVVCYSFZQM-UHFFFAOYSA-N 477.967 5.023 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 12781257 CIDHXLPVBWIMRN-HNNXBMFYSA-N 486.018 5.584 0 40 JKAB Cc1nc2ccc(NC(=O)Nc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2Cl)cc1 12834121 RJVGYTVIABRHQF-UHFFFAOYSA-N 494.982 6.718 0 40 JKAB CCc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)c2c(C)c(C)sc2n1 13027919 QEUJZKABPNGFSH-UHFFFAOYSA-N 463.653 6.792 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)CN3CCN(c4ccccc4C)CC3)sc3c2CCCC3)cc1 13042294 VLTUPEZYYXZXIJ-UHFFFAOYSA-N 487.669 5.235 0 40 JKAB CCc1ccc(CN(C)Cn2nc(COc3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)cc1 13071902 WBHVJNGDMFFNRG-UHFFFAOYSA-N 493.076 6.347 0 40 JKAB Cc1sc2nc(CN3CCCC3)nc(NC[C@@H](c3cccs3)c3c[nH]c4ccccc34)c2c1C 13138635 IGDKOZFKJGACOA-OAQYLSRUSA-N 487.698 6.691 0 40 JKAB O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)Nc1ccc2c(c1)OCO2 13141937 IQWMGINJNUSCAD-UHFFFAOYSA-N 476.488 5.579 0 40 JKAB CC(=O)Nc1ccc(-c2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)cc1 13477069 BZKJTPAATZGWNI-QYVRTBTHSA-N 484.555 5.709 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(OC)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13495106 AMFOKEGCFTYUSO-VWLOTQADSA-N 486.620 5.100 0 40 JKAB CCOc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 13671787 PRCNMNCKDPZHEZ-UHFFFAOYSA-N 472.994 5.086 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 13672989 ZHLGABKPGSDDKI-UHFFFAOYSA-N 450.604 5.084 0 40 JKAB Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccccc2Br)cc1 13751555 UFNCFAUOBWFVBE-UHFFFAOYSA-N 461.359 5.754 0 40 JKAB CC1=C(C)[C@H](NC[C@@H]2CCCO2)N(C[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]32)C1=O 13940049 UKAOSFBZTLJMQZ-VHEUPOIISA-N 478.721 6.094 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccccc3OCC(=O)Nc3ccccc3F)sc2C)cc1 14501742 WYDVMPMYVWXWBD-UHFFFAOYSA-N 491.544 5.536 0 40 JKAB CC[C@H](NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccc(C)cc1 14602525 YXSZGQCEAHJOCH-IBGZPJMESA-N 459.999 5.011 0 40 JKAB Cc1noc(C)c1CCC(=O)Oc1ccc2c(=O)c(-c3c(F)cccc3Cl)c(C)oc2c1 15355914 JPKDPGBFLBZDBP-UHFFFAOYSA-N 455.869 5.704 0 40 JKAB Cc1c(C(=O)Nc2ccc(C(C)C)cc2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1 15671393 JGSSUBWGFPKZBC-UHFFFAOYSA-N 471.948 6.413 0 40 JKAB CN1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1c(C(F)(F)F)cccc12 15971280 MRJZHBOTFXSZKK-YQOVMPOYSA-N 485.893 5.130 0 40 JKAB COc1cccc(NC(=O)COc2ccc(C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)cc2)c1 15980336 CCPVJVLDFNJXCI-DKODJIDWSA-N 462.590 5.047 0 40 JKAB C[C@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 16035770 GTTIXROAKNPTQZ-YGRGUWMTSA-N 485.936 6.593 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C1=O 16225365 PMCHHCDXVNGUTR-BKJLSBSTSA-N 467.952 5.772 0 40 JKAB O[C@@H](CNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12)c1ccccc1 16477375 COXQDJVIZHLCDA-VWLOTQADSA-N 452.381 6.549 0 40 JKAB CCC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(C)cc3)[C@H]2c2c[nH]c3ccccc23)cc1 16609927 BYFCIBFADWQOEP-NDEPHWFRSA-N 465.557 5.753 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c(Cl)cc(NS(=O)(=O)c3ccccc3)cc12 16807650 VJYMSUZPHDJZPY-UHFFFAOYSA-N 498.988 5.578 0 40 JKAB Cc1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C 17147512 CZMWQXTVRLEREW-UHFFFAOYSA-N 481.021 6.079 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)C1CCN(C(=O)c2ccc(Br)cc2)CC1 19676980 JMOHTBNXVTXPEN-UHFFFAOYSA-N 456.167 5.247 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cccc2ccccc12 19818287 RBXQBWHBGDRONA-RPBOFIJWSA-N 455.558 5.351 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 20041213 RLWWBKYBJBTIHL-QHCPKHFHSA-N 471.022 5.420 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1cc(Br)ccc1OCc1ccccn1 20112188 PUORPTODGSKYBQ-HSZRJFAPSA-N 464.363 5.148 0 40 JKAB biogenic O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1cc(I)ccc1Cl 20138571 GRIFUYUNGIEHLR-UHFFFAOYSA-N 488.108 5.603 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(Cl)c3Cl)sc2c1 20411872 JILFGPSQAVWBBW-UHFFFAOYSA-N 468.387 5.295 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCc2cccc3ccccc23)cc1 20423868 LDKHVZSGSZIQTP-MUUNZHRXSA-N 494.616 5.912 0 40 JKAB COc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1 20456023 ANFSKDFCVSGWEO-AWEZNQCLSA-N 495.384 5.209 0 40 JKAB O=S(=O)(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1ccc(F)c(C(F)(F)F)c1 20604352 WWMYZEZYZJEOHE-UHFFFAOYSA-N 480.487 5.093 0 40 JKAB Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc2nn(-c3ccc(C(C)C)cc3)nc2c1 20610692 SGIJCVQAOYTLCR-UHFFFAOYSA-N 469.372 6.177 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc5ccccc45)cc3)CC2)cc1 21123646 JUWIZEDTCRDLEW-UHFFFAOYSA-N 463.581 5.617 0 40 JKAB N[C@H](CC(=O)O)[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1 21301680 OXEBLPITORULDN-VWNXMTODSA-N 470.352 5.235 0 40 JKAB O=C(N[C@@H](c1ccccc1)C(Cl)(Cl)Cl)N[C@H](c1ccccc1)C(Cl)(Cl)Cl 21487021 CGVDWNUCPSQMJI-OKILXGFUSA-N 475.030 6.509 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccc(OC)cc1 21937114 GMSANOGNALYHPS-RPWUZVMVSA-N 498.608 5.047 0 40 JKAB CCc1n[nH]c(=S)n1NCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12 22110394 VCOJOILNKQKABW-UHFFFAOYSA-N 459.402 6.286 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 22427932 LPFRGSSQNYCEMM-LJAQVGFWSA-N 484.621 5.405 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22429508 OWXKBHSOXFRKPP-IBGZPJMESA-N 456.995 5.030 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 22514324 VJHBYQRBARTZNJ-UHFFFAOYSA-N 492.984 5.972 0 40 JKAB COc1cccc(-c2nc(CSc3cc(C(=O)NC4CC4)c4ccccc4n3)cs2)c1OC 23107377 QOTSBWRXZYWHRM-UHFFFAOYSA-N 477.611 5.560 0 40 JKAB O=C(NCc1ccccc1CN1CCOCC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 23955879 IGMHSLXAUVOICL-UHFFFAOYSA-N 454.492 5.135 0 40 JKAB COc1ccc(NC(=O)c2ccccc2NC(=O)CCc2c(C)nc3c(cnn3C(C)C)c2C)cc1 24971444 XEFBFIJGYZVNLC-UHFFFAOYSA-N 485.588 5.461 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1 26119129 YYKHTWAGCZZWHT-UHFFFAOYSA-N 460.665 5.424 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 28208737 IJFRJBOFPTXOHN-UHFFFAOYSA-N 469.006 5.361 0 40 JKAB CCc1ccc(-n2c(SCc3cc(=O)n4c(n3)sc3ccccc34)nnc2-c2ccncc2)cc1 32876738 YVEZIJJQPSIYCD-UHFFFAOYSA-N 496.621 5.407 0 40 JKAB Cc1cc(SCC(=O)Nc2ccc(Cl)cc2)nc2ccc(S(=O)(=O)N3CCCCC3)cc12 33087645 NDEDHYSVALUSHH-UHFFFAOYSA-N 490.050 5.102 0 40 JKAB CCOc1cc(C(=S)N2CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1 33719282 KOHBZUWTVHGVGI-UHFFFAOYSA-N 468.844 6.242 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(c(-c3cc(OC)c(O)c(OC)c3)nc3c(-c4ccccc4)c(C)nn23)C1 35324696 HYQXEYHDRFLJAQ-NRFANRHFSA-N 485.628 6.636 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)cc1 35671750 NMJOZYLILVMZQQ-UHFFFAOYSA-N 485.609 6.377 0 40 JKAB CN1C(=O)[C@]2(CC(O)=Nc3c2sc(C(=O)O)c3-c2ccccc2)c2cc(Br)ccc21 36353713 OHHRUKBAVOXFOX-JOCHJYFZSA-N 483.343 5.130 0 40 JKAB Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(F)c4)cc3)cc2)cs1 40152756 QQMADKNXZQCTLL-UHFFFAOYSA-N 497.573 5.223 0 40 JKAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)N3CCCC[C@H]3c3nc4ccccc4n3C)c12 40156270 LDBGJZQSRYSWNF-QHCPKHFHSA-N 469.520 5.591 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3nc(C)cs3)n2-c2ccc(OC(F)F)cc2)cc1 44088183 XUYDQSRLFAJWJD-UHFFFAOYSA-N 486.569 5.945 0 40 JKAB CC[C@@H](c1ccc(F)cc1)N(Cc1cccc(F)c1)Cc1nnc2n(C)c(=O)c3ccccc3n12 48311877 SWIRGTZMUBRDIT-QHCPKHFHSA-N 473.527 5.013 0 40 JKAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2cccc(Cl)c2)o1 57317073 KDAVODNWXSGVDT-UHFFFAOYSA-N 456.723 6.553 0 40 JKAB COc1cc2ccccc2cc1C(=O)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317259 GQUXBLGRTVCANS-UHFFFAOYSA-N 452.835 5.021 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1 57328031 XTNPBAFJPTTYFT-CSKARUKUSA-N 483.380 5.401 0 40 JKAB Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CC=C(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1 57589615 JFKYPPAYAIFKQR-HHHXNRCGSA-N 498.606 5.346 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641557 GHBALCAXRFTHTP-MUUNZHRXSA-N 498.675 6.099 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)c2c(C)oc(C)c2Br)cc1 58735865 QQUWOFGXMVIWDY-UHFFFAOYSA-N 450.716 6.366 0 40 JKAB CSc1nc2ccc3nc(Nc4nc5c(Cl)ccc(Cl)c5s4)sc3c2s1 62007437 FHDJQITVTRMDOL-UHFFFAOYSA-N 455.442 7.288 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(F)cc3Cl)nc3ccsc3c2=O)c1 67216837 BJSITTCSCLDDCU-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc2cc(Cl)ccc2o/c1=N\c1ccccc1C(F)(F)F 67292991 KMTPXAHJIAFVHX-VCTQWCSZSA-N 450.844 5.246 0 40 JKAB CC1(C)C[C@@H](C(=O)O)[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 70466441 AOWMBRPPHGNFDX-UPVFEIPXSA-N 456.711 7.090 0 40 JKAB C[C@@H](NC(=O)Nc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F)c1cccc(OC(F)F)c1 71853379 UAYHXFKSRPKCJQ-CQSZACIVSA-N 493.432 6.442 0 40 JKAB Cc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)C2)c1 95116032 WJKVMBMWQSJCPU-XMMPIXPASA-N 461.974 5.737 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(F)c(Cl)c4)o3)C2=O)cc1 98086518 KBSWPXCUDLVHGC-JAIQZWGSSA-N 470.909 5.723 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H]5OC(=O)[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 100747741 LRSKMNLPUCXLLZ-UQDKBXKESA-N 498.748 7.335 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1cccnc1)C(c1nc3ccccc3s1)=C(c1ccccc1)N2 102152267 RKJDUPAEARQCQH-MHZLTWQESA-N 497.627 7.311 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccc(Cl)cc1 102695855 KWRCYCMVQGXSCO-UREYCDDHSA-N 499.072 8.479 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(OC(C)C)cc1 102984634 WFEAKMCOMLURLZ-GDLZYMKVSA-N 474.645 7.847 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cn(CCOc4ccccc4)c4ccccc34)C2=O)cc1 106703169 YLGVPCYJGYGHSH-ONUIUJJFSA-N 468.578 6.265 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 108222656 SDVXHXMLXXPGLT-UHFFFAOYSA-N 495.384 5.210 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)N1Cc1ccccc1F 214361996 RURDFIKQUHAFJX-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc(C(C)(C)C)cc1 216433010 CDHJUYVWECZXOF-GOSISDBHSA-N 477.070 5.057 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 223132756 LIACNTIREBGDHL-NDEPHWFRSA-N 488.697 5.621 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)cc(C)c1C 223241479 ASMMVWMJMRTLAD-QUCCMNQESA-N 489.454 5.085 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 223284047 HRVMXPPQFHTZLN-OAHLLOKOSA-N 471.812 5.359 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1C(C)C 223308188 SQMJNYCXMIIAKI-HXUWFJFHSA-N 472.651 5.101 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223348209 IAAJFSRHJOYXBX-HSZRJFAPSA-N 473.057 5.738 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223359021 HGFRIPQMZLYUGX-HXUWFJFHSA-N 469.840 5.911 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 223379205 YETNYVXIICFFQO-QGZVFWFLSA-N 467.462 5.809 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223438975 YKGRTPOKIPRYGA-MHZLTWQESA-N 474.620 6.070 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)cc1 223475264 DJYFHLZAPAATNC-RPBOFIJWSA-N 456.571 5.308 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223483277 RADJCNCPPPXKDW-NRFANRHFSA-N 499.866 6.056 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 223652729 ZRIQOUHYTVDLRQ-IBVKSMDESA-N 497.010 5.413 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 223704632 YAFUHRLNOLZDEF-HSZRJFAPSA-N 461.071 5.854 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2c(F)cccc2Cl)cc1 223711123 IGJVOGQJVBYTIN-HMAPJEAMSA-N 472.969 5.201 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 223981146 SQWODXKHPXOBJZ-VWLOTQADSA-N 498.664 5.149 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1 223983189 CFZWLASYNBBXQS-JWQCQUIFSA-N 453.571 5.008 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1Cc1ccccc1 224011173 UBEJIBVXCJVSKR-RRPNLBNLSA-N 482.609 5.454 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 224012554 WCZDSVUHHLRCEZ-OAHLLOKOSA-N 451.369 5.151 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(F)cccc1Cl 224065556 GGLKODKCBXLWPQ-AREMUKBSSA-N 481.011 5.496 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224071824 XILVKDSOIFRRNP-XMMPIXPASA-N 475.098 5.979 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)c(C)c1 224140151 XUYRSYGYVIHMER-MUUNZHRXSA-N 472.629 5.157 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224242464 VJWROOOAILKTTF-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224300837 YEURMVAKAGBPOG-AREMUKBSSA-N 463.021 5.806 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 224421819 WYRGCHNYJXQTJD-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224618782 WYMWESUETDYYPT-ZEQRLZLVSA-N 461.974 6.186 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)cc2)S(C)(=O)=O)c(C)c1 224649232 SUYUOMANYICWSK-UHFFFAOYSA-N 499.636 5.508 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1CSc1ccccc1 224652551 DGKNOYPHTIFOIN-UHFFFAOYSA-N 460.368 6.532 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCCC1 224679173 WXMAZKCEBMESDM-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 224732106 YKVWPQIDYYRPQT-JOCHJYFZSA-N 465.034 5.292 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 224797636 XOOUQDRTLJQBIM-QHCPKHFHSA-N 479.448 5.569 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 224845383 FVEZNFUHMSWKLM-HSZRJFAPSA-N 463.449 5.732 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)cc1Cl 224973577 BVUVWGNGCHZEGC-ZEQRLZLVSA-N 460.990 5.711 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)nc1 225036904 JMHFCGPMBQYWKG-FTJBHMTQSA-N 468.630 5.050 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)o1 225055813 BFYIUTCCDMPNEP-UIOOFZCWSA-N 498.608 5.515 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1OC 225176757 AUIBMMWIHAFODL-RTWAWAEBSA-N 473.023 5.331 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 225268282 UVBLQTRNXZQVJH-ROUUACIJSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225271902 SXRQOOOTCQMQBU-CVEARBPZSA-N 485.839 5.666 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 225345815 AEOSZCGQGCXXEC-KGLIPLIRSA-N 473.803 5.660 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)nc1 225363746 RFRAFWRBLGMMDR-IZLXSDGUSA-N 495.652 6.074 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2ccccn2)N1c1ccc(OC2CCCC2)cc1 225378485 ZTHRIWDMIDVTNR-WUFINQPMSA-N 495.652 5.825 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225488217 UWURJAMBSUQYND-CVDCTZTESA-N 461.071 5.934 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCCC2)cc1)C1(c2ccc(Cl)cc2)CCCC1 225523818 QLSJTAPWJIIUJB-UHFFFAOYSA-N 455.042 6.435 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1Cl 225571302 MGIAQZRHBNOYSZ-XMMPIXPASA-N 469.412 5.230 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 225747911 PXCYEBDDNLNDJJ-XMSQKQJNSA-N 479.448 5.711 0 40 JKAB Cc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1C 225793245 RRNOVMFAOOSZNM-KRWDZBQOSA-N 487.046 5.421 0 40 JKAB CCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225797650 RUUSQABBLOATBV-UHFFFAOYSA-N 458.992 5.128 0 40 JKAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)Nc1cc(C(F)(F)F)ccc1Cl 225819384 IOUYMVRVIBTBGY-UHFFFAOYSA-N 474.664 5.743 0 40 JKAB CCOC(=O)c1cccc(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)c1C 225863673 DDFULCOZSBJLOH-UHFFFAOYSA-N 450.526 5.946 0 40 JKAB Nc1nnc(/C=C/c2cc(Cl)c(OCc3cccc(Br)c3)c(Br)c2)o1 226341820 WSVRURFCABBMIF-SNAWJCMRSA-N 485.563 5.580 0 40 JKAB C[C@]12CC[C@H](OC(=O)c3ccccc3)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](OC(=O)c3ccccc3)CC[C@H]12 253498498 WXPROVOMHYNFTO-FJJNVKLUSA-N 498.663 7.400 0 40 JKAB O=C(c1ccnc(Oc2cccc(F)c2)c1)N1CCC2(CC1)CO[C@@H](Cc1cccc(F)c1)C2 257221517 DPJXEZXVSFTKGV-DEOSSOPVSA-N 464.512 5.406 0 40 JKAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCCN3[C@@H](C)CCC[C@H]3C)CCOCC2)c1 257281258 OOINTZBSMCZSQG-ZRZAMGCNSA-N 496.667 5.610 0 40 JKAB CCN(C(=O)C(c1ccccc1)c1ccccc1)[C@@H]1C[C@H](c2ccccc2)OC2(CCNCC2)C1 257315308 VATAELJCUMETAV-VSGBNLITSA-N 468.641 5.710 0 40 JKAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)c3ccccc3Cn3ccnc3C)CC2)cc1 257343044 ZRFVOVSEMGJPML-UHFFFAOYSA-N 467.573 5.150 0 40 JKAB CCC[C@@H]1O[P@](=O)(N2C[C@H](C)N([P@]3(=O)OC[C@@H](CC)[C@H](CCC)O3)C[C@@H]2C)OC[C@@H]1CC 301054468 RROZLMYGJFJQTM-MJGHIVTMSA-N 494.550 6.081 0 40 JKAB CCc1ccc(-c2csc(NC(=O)Cc3csc(-c4ccccc4)n3)c2C(=O)OC)cc1 334161254 XFGFERYAHBQYAQ-UHFFFAOYSA-N 462.596 6.069 0 40 JKAB Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 408560675 NFECXKAFWSMMCJ-UHFFFAOYSA-N 471.611 5.413 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1Cl 408582561 DFXJVXYWZSSPJL-UHFFFAOYSA-N 487.021 5.592 0 40 JKAB CSc1nc(N2CCCC2)c2cc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)sc2n1 408617112 BRNILGCVNQHGSE-UHFFFAOYSA-N 473.838 6.226 0 40 JKAB CCOc1c(Br)cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc1OC 408634553 RKYIJPVPXHKPOX-YBEGLDIGSA-N 450.310 5.215 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)cc1 408637315 IIIOCPPUARKDAC-JOCHJYFZSA-N 457.526 5.183 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(C)cc3C)n2)c1 408699468 XASBXCDUXABXMU-UHFFFAOYSA-N 462.937 5.474 0 40 JKAB O=C(O)CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)NC3CCCCC3)cc2s1 408748222 AJIJRXWHGOUVQX-UHFFFAOYSA-N 483.615 5.178 0 40 JKAB CCCCCCC1=NN(C(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)[C@](O)(C(F)(F)F)C1 408958224 XXYNVVBJUNNWFR-AREMUKBSSA-N 490.566 6.201 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 408987332 WNFQQYCTVQRPAZ-JOCHJYFZSA-N 466.647 5.480 0 40 JKAB CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)N(C)C1=S 409049676 ZNBYFYMFKFVUBR-YVLHZVERSA-N 451.375 5.001 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccccc1 409058546 YIAAZYKHKFEILV-HAHDFKILSA-N 465.958 6.559 0 40 JKAB CCCc1sc2nc(SCC(=O)NCc3ccccc3)n(-c3ccccc3)c(=O)c2c1C 409116433 IZKRNRURTBPYQM-UHFFFAOYSA-N 463.628 5.117 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409120235 VCRZNRFJJSPBAX-KWKXUMAYSA-N 463.408 7.542 0 40 JKAB Cc1ccc(COc2ccc([C@@H](c3c[nH]c4ccccc34)C3C(=O)OC(C)(C)OC3=O)cc2)cc1 409122205 YQFGWYXGWOLHNY-VWLOTQADSA-N 469.537 5.640 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3cccc(C)c3)C2=O)cc1 409158976 MEPSWBWSXNEZST-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(COc2c(C)cccc2C)o1 409164439 ILYALWOHIYUXAN-UHFFFAOYSA-N 476.396 5.376 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1N1C(=O)c2ccccc2C1=O 409180642 XOWGNKJTBPSOKJ-SANMLTNESA-N 495.918 5.922 0 40 JKAB Clc1ccccc1NCc1ccc(OCc2cccc3ccccc23)c(Br)c1 409182993 QNHQKSGEUBCESI-UHFFFAOYSA-N 452.779 7.447 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OC(C)C 409217563 QCOFFUTYAUYZNO-RQZCQDPDSA-N 482.783 6.139 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4C)C3=O)cc2)cc1 409237423 IPMKMGUJMPPNOI-HAHDFKILSA-N 474.607 6.130 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1 409313473 BTIYAAOQCIKREZ-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c1 409382344 SFGLSVIPCQBEBM-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB Cc1ccc(S(=O)(=O)n2nc(Nc3ccccc3Cl)cc2Nc2ccccc2Cl)cc1 575442915 IKIYAPXRFIGDJG-UHFFFAOYSA-N 473.385 6.223 0 40 JKAB COc1ccc(Cl)cc1-c1cccc(CC2(C(=O)NC3CCN(C)CC3)CCC(OC)CC2)c1 585263081 JGPZGZWCQCMABN-UHFFFAOYSA-N 485.068 5.344 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc4ncccc4c3)CC2)C1 643579171 VIDKFLJWBWSGRL-UHFFFAOYSA-N 499.699 6.365 0 40 JKAB COc1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C)cc3)N2C1=S 625277 XGPVFWGDCYGEPZ-RCZVLFRGSA-N 453.567 5.133 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2ccc(Cl)cc2)C1 643973 IXXRLHHWHCSWPS-CQSZACIVSA-N 456.995 6.650 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C)cc2)c1 906873 GHXPCADDCOAPDY-UHFFFAOYSA-N 472.570 5.088 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)cc1 922035 FHOMQQKVYFWVKP-HHHXNRCGSA-N 494.632 5.657 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)cc1 1059863 XXAJLXYHZYOGIH-UHFFFAOYSA-N 487.562 5.030 0 40 JKAB COc1cc(-c2ccc(NC(=O)c3cccc(F)c3)c(OC)c2)ccc1NC(=O)c1cccc(F)c1 1103470 MVCVKEAMLFNZNS-UHFFFAOYSA-N 488.490 6.154 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 1325953 PAWWRYAYPOOXLI-QFIPXVFZSA-N 469.054 5.173 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2Br)C1 1347127 PLCZQQXUTKPSJF-LJQANCHMSA-N 499.430 5.156 0 40 JKAB COc1ccc(C)cc1N(C(=O)c1sc(C)nc1C)[C@@H](C(=O)NCc1ccco1)c1ccccc1 1364998 GBGQHDRLHAAIJD-XMMPIXPASA-N 489.597 5.374 0 40 JKAB COc1ccc(NC(=O)N(Cc2ccc(Cl)cc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 1378248 CGSUERMECKFIAY-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3ccc(C(=O)OC)cc3)cc12 1463689 RFWHRSPAYLBWHC-UHFFFAOYSA-N 460.482 5.651 0 40 JKAB aggregator,biogenic CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1Nc1ccc(OCc2ccccc2Cl)cc1 1770425 CFQSRUKWHNBFSN-UHFFFAOYSA-N 481.379 7.349 0 40 JKAB COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1 1789948 FIQQLJZRRJZKJB-PMERELPUSA-N 466.625 7.038 0 40 JKAB biogenic,in-vitro Cc1cccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3)nc3sc4c(c3c2=O)CCCC4)c1 1887990 GHRMLPCACQDKOI-KRWDZBQOSA-N 475.639 5.754 0 40 JKAB Cc1cc(C)c(NC(=O)COc2c(-c3ccccc3Cl)oc3ccc(C)cc3c2=O)c(C)c1 1941995 MOHNIVWZNMZDES-UHFFFAOYSA-N 461.945 6.365 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccccc3)oc(Nc3ccc(C)cc3)c2C(=O)c2ccccc2)cc1 2077800 WBTQLYZTZXWHMT-UHFFFAOYSA-N 486.571 7.790 0 40 JKAB Cc1cccc(NCc2nnc(SCC(=O)Nc3c(Cl)cccc3Cl)n2-c2ccccc2)c1 2083546 IVDSZFAUUZPCSA-UHFFFAOYSA-N 498.439 6.225 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccccc1OC)N(C(C)=O)c1ccccc1-2 2095151 CYIBOODSDSSJKS-QHCPKHFHSA-N 450.564 5.274 0 40 JKAB CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)c12 2095194 LZGCTVNGMKLJDR-QHCPKHFHSA-N 485.536 5.107 0 40 JKAB biogenic Brc1ccc(-c2nc(Cc3nc(-c4ccc(-c5ccccc5)cc4)cs3)cs2)cc1 2190617 KQCRAIZSZLYZOW-UHFFFAOYSA-N 489.463 7.954 0 40 JKAB CC[C@H](C)c1ccc(OCCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)cc1 2203393 MTAFBEPVRKCVMT-NRFANRHFSA-N 456.586 6.445 0 40 JKAB O=P(Nc1ccc(I)cc1)(Oc1ccccc1F)Oc1ccccc1F 2222757 XZCLSEVMWJTHHA-UHFFFAOYSA-N 487.180 6.247 0 40 JKAB COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)c(OC)c1 2228294 IGKNYERIRUINBP-TUMTZTIRSA-N 474.601 5.164 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2C[C@H](C)O[C@@H](C)C2)sc2c1CCCC2 2310882 CFDBVIKOKVOMRN-HOTGVXAUSA-N 466.607 5.104 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccc5c(c4)OCO5)n12)C[C@@H](C(C)C)OC3 2316280 LFFAAEOCSMWSMP-HNNXBMFYSA-N 486.644 5.179 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@H](c2ccc(F)cc2)C[C@H](c2ccc(Cl)cc2)N3)cc1 2402030 UAXIHAYAKSJLCI-PKTZIBPZSA-N 491.954 5.407 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)s1 2403002 NSADBLSAEQQNRW-IBGZPJMESA-N 469.925 5.385 0 40 JKAB CCCCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl 2406040 YVBQOOIGDRSKHU-UHFFFAOYSA-N 453.395 5.730 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2Cc2ccco2)cc1 2450843 KRYMERGNBAFLMA-UHFFFAOYSA-N 495.604 6.449 0 40 JKAB CCOc1ccc(C(=O)c2cnc3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)cc1 2713700 ZWTINJJWMDVVIB-UHFFFAOYSA-N 451.931 5.351 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc2c1CCCCC2 2738570 JYNBKVYGXMSSFN-UHFFFAOYSA-N 498.648 7.360 0 40 JKAB O=C(CSc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1)c1ccccc1 2974098 KZXDTLCAYLGSRT-UHFFFAOYSA-N 469.610 5.410 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)cc(Cl)c4)cc3N2)cc1 3011539 PDXWRWMFNKOYGX-WMZOPIPTSA-N 485.293 6.111 0 40 JKAB CC(C)n1c(CSCc2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)cc1 3134850 ZSSOBTJHPRSPIY-UHFFFAOYSA-N 472.894 7.545 0 40 JKAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3c4ccccc4Sc4ccccc43)ccc21 3164232 DXRFBVNRJLRVIM-UHFFFAOYSA-N 469.543 5.507 0 40 JKAB COc1ccc2c(c1)c(CC(=O)N1CCc3ccccc31)c(C)n2C(=O)c1ccc(Cl)cc1 3215712 VRWFERDJZCNRSR-UHFFFAOYSA-N 458.945 5.432 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccccc1Oc1ccccc1 3216602 WMEWRPGPNLXAMD-UHFFFAOYSA-N 452.510 5.701 0 40 JKAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccc(Cl)cc1C(F)(F)F 3228480 BBLXKOADNZECMF-UHFFFAOYSA-N 474.822 5.963 0 40 JKAB O=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(Cl)c(Cl)c1 3239072 PSOZKTQPMWZUIQ-UHFFFAOYSA-N 457.524 5.514 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nc3ccccc3c2=O)cc1Cl 3289473 KUBIMTVNTRLYRG-UHFFFAOYSA-N 499.817 6.085 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1ccc(Cl)cc1)Nc1ccccc1OC(F)F 3355749 REFLLNMZLOGCOH-UHFFFAOYSA-N 492.960 5.981 0 40 JKAB Cc1cc(Br)c(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)c(Br)c1 3358286 CTETZMKKSLLKOP-UHFFFAOYSA-N 494.183 5.116 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2cccc(C)c2)c1 3417956 ASXLEERUMZZWHN-SFHVURJKSA-N 457.555 5.016 0 40 JKAB CCOc1ccc(C(=O)OCc2c(C)cc(C)c(COC(=O)c3ccc(OCC)cc3)c2C)cc1 3427686 SOTZFJCMJXXQOH-UHFFFAOYSA-N 476.569 6.123 0 40 JKAB Brc1ccc(-c2ccc(Cc3ccc(-c4ccc(Br)cc4)o3)o2)cc1 3848500 BZDBYSYTYRGQFY-UHFFFAOYSA-N 458.149 7.322 0 40 JKAB biogenic Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCc1cccc(S(=O)(=O)N(C)C)c1 6153385 AGHGPGXMWZLEGG-UHFFFAOYSA-N 498.073 6.044 0 40 JKAB O=C(NC[C@H]1CCCO1)[C@@H](c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1 8685898 JARWWLDFLXGFFO-YIXXDRMTSA-N 499.636 5.422 0 40 JKAB COc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1 8758341 YZFDIHIVOSEUEJ-IBGZPJMESA-N 459.521 5.174 0 40 JKAB COc1ccccc1[C@H]1CN2C(=O)N(c3ccc(C)cc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789372 ZCVCEPOADZQOBI-PIKZIKFNSA-N 451.526 5.314 0 40 JKAB biogenic COc1ccc(CC(=O)Nc2nnc(SCc3ccc(C(F)(F)F)cc3)s2)cc1OC 8793952 HPAOSBDOGUGABS-UHFFFAOYSA-N 469.510 5.048 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cccc(Cl)c2N2CCCC2)c1Cl 8832367 SYYYTXJDQKAYNB-UHFFFAOYSA-N 462.204 6.535 0 40 JKAB Cc1csc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)cc(=O)n12 8861486 SHNFTHUJMSEXEX-UHFFFAOYSA-N 457.650 5.106 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc(NC(C)C)s1 8879250 MDWBPUFAKQLUBN-UHFFFAOYSA-N 468.651 5.056 0 40 JKAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)n2)c1 8917490 WPJTXVUWPUFVRK-UHFFFAOYSA-N 481.483 5.218 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1 9041277 JKISJEOGLJEIQT-QCENPCRXSA-N 492.575 6.525 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)c1 9051774 FFCAERMUYNPBOQ-DNVCBOLYSA-N 499.658 5.396 0 40 JKAB Brc1ccc(-c2nnc(CSc3nnc(C4CC4)n3Cc3ccccc3)o2)cc1 9056298 PAPGPYCKKFEXIM-UHFFFAOYSA-N 468.380 5.309 0 40 JKAB Cc1ccc(CSc2nc(-c3ccccc3F)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116355 QXMJCEBUFHANID-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2F)n1C1CCCCC1 9167237 XLWKAUDWSUDYPN-INIZCTEOSA-N 454.571 5.717 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(Cc3ccccc3)n2-c2ccc(C)cc2)n1 9185059 HEKNFLVBICLTKD-UHFFFAOYSA-N 483.597 5.908 0 40 JKAB C[C@]12C(=O)N(c3cccc(OC(=O)Cc4ccccc4)c3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 9203372 IQGDEBPMDLCYPU-FYAHSGHXSA-N 499.566 5.621 0 40 JKAB Cc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1 9233377 WXRGLIIZMDMECL-XMMPIXPASA-N 486.535 5.585 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 9235935 XZLPRKLXIBSUDB-UHFFFAOYSA-N 486.685 6.087 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9404922 GVAHCAHNMSKEHC-UHFFFAOYSA-N 474.586 5.047 0 40 JKAB COc1ccc(C[C@H](NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)c2ccc(OC)cc2)cc1 9579001 MLGNAKJFBRGKLW-HOFKKMOUSA-N 487.600 5.048 0 40 JKAB Cc1ccccc1CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1 9600074 RUQIJPWZCSXQFL-UHFFFAOYSA-N 454.802 5.807 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NCc3ccc(F)cc3)n2C2CCCCC2)cc1 9632317 YKEQXKDOEYMKNS-UHFFFAOYSA-N 454.571 5.007 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)sc(C)c1C 9634667 NZQOSSHYCGOTAS-UHFFFAOYSA-N 483.637 5.388 0 40 JKAB CC(=O)c1ccc(N2C(=O)N(Cc3ccc(C(C)(C)C)cc3)c3ccccc3S2(=O)=O)cc1 9663745 UTUNEXYTPFLBGO-UHFFFAOYSA-N 462.571 5.522 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)cc1OC 9670611 NNCVDTAFWOCFGL-UHFFFAOYSA-N 495.004 5.395 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2ncnc3sccc23)cc1OC 9683437 FIRAYYGIDFGFSX-KRWDZBQOSA-N 496.639 5.240 0 40 JKAB CCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccccc1OC 9703447 LOJCILCDXZQMAI-SFHVURJKSA-N 458.587 5.760 0 40 JKAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)CC1 9835328 XKVVQHOFRPWRSH-UHFFFAOYSA-N 468.479 5.335 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)nc2c1Cc1ccccc1O2)Nc1ccccc1 9859609 DRTPKKDMBZALTI-UHFFFAOYSA-N 459.958 6.224 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)NC1CCN(C2CC2)CC1 9962035 SROWUEQNOISKCM-JLHYYAGUSA-N 452.558 5.042 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 10110762 RDNUHXBDMKHGDD-UHFFFAOYSA-N 471.022 5.429 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)COc4ccccc4)cc3)nc2c1 10119796 VICJQABYXJRVIJ-UHFFFAOYSA-N 451.320 5.837 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2)c1 10372426 FIMOWSOCCLYDLD-UHFFFAOYSA-N 464.631 5.973 0 40 JKAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3o2)cc1 12140115 RIRYNOIZHBOJHC-SFHVURJKSA-N 475.570 5.310 0 40 JKAB CSc1cccc(-n2nnc(C(=O)OCc3nc(-c4ccc(OC(C)C)cc4)oc3C)c2C)c1 12416117 YPYOVQGCDAPISV-UHFFFAOYSA-N 478.574 5.405 0 40 JKAB O=C(c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1)N(c1ccccn1)c1ccccn1 12569570 CTTYISFTLWVFQY-UHFFFAOYSA-N 452.905 5.356 0 40 JKAB COc1cccc(-c2nnc(S[C@H](C)C(=O)N(C)Cc3cccc(F)c3)n2-c2ccccc2)c1 12608640 XCBCWIAOFVTQJX-GOSISDBHSA-N 476.577 5.221 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)n2)cc1 12630862 QJGOWDHJFHOOAW-HSZRJFAPSA-N 455.583 5.352 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc2ncccc2c1)N(C(=O)c1ccc(O)cc1)C1CCCC1 12635983 BCPSWGBMNOOUEZ-SANMLTNESA-N 457.574 5.125 0 40 JKAB COc1ccc([C@@H](NC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)c2ccccc2)cc1 12750095 LZIKZDYIQLHZCP-SANMLTNESA-N 481.577 5.039 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1c(C(C)C)cccc1C(C)C)S(=O)(=O)c1ccccc1 12769682 MTRGVENYAORTRL-UHFFFAOYSA-N 464.631 6.076 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)Cn1nc(-c2ccccc2Br)[nH]c1=S 12787498 GEQLWCFKSFTBGW-LBPRGKRZSA-N 460.426 5.630 0 40 JKAB Cn1c(SCC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)nc2scc(-c3cccs3)c2c1=O 12800194 DMVKGJBLFJGQNE-UHFFFAOYSA-N 497.667 5.683 0 40 JKAB CSc1ccc(CN(C)C(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1 12822510 YERRJFABYDFOOQ-UHFFFAOYSA-N 463.628 5.204 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13064800 AYEQGGGNYWHQCZ-HSZRJFAPSA-N 450.631 5.172 0 40 JKAB COc1ccccc1OCCC(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1 13134570 GIHPKNSOUVRJEH-UHFFFAOYSA-N 471.962 5.451 0 40 JKAB COc1cc(OC)c(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)cc1OC 13146398 HPESHRMLCSZWPF-UHFFFAOYSA-N 487.961 5.313 0 40 JKAB COc1ccc(OC)c(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c1 13498325 JWFCOQYKMJJXFN-HHHXNRCGSA-N 492.641 5.450 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500436 VPCXPJMFQASSSQ-RUZDIDTESA-N 474.609 5.321 0 40 JKAB Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)c1cc2cc3cccc(C)c3nc2s1 13513791 WWPMKNGZDWBCTM-UHFFFAOYSA-N 471.626 6.162 0 40 JKAB CSc1ccccc1N[C@@H](O)c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 13609629 SKPIWQGEXLPDRI-HQRMLTQVSA-N 452.477 5.507 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2CC)cc1 13871661 NNXJJWVTHTUMDX-CQSZACIVSA-N 462.978 5.524 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCC(C)C)c1 13942429 AICTYEDWKNWRPC-MUUNZHRXSA-N 454.570 6.443 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(F)(F)F)ccc1Cl 14154798 UBMWBXUQMFGEJX-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB CCSc1nnc(NC(=O)CSc2nnc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n2)s1 18196072 LCZXCKAKHFJXSU-UHFFFAOYSA-N 494.671 5.517 0 40 JKAB Cc1ccn2c(NC(=O)C3CCN(C(=O)c4cccs4)CC3)c(-c3ccc(F)cc3)nc2c1 18699779 FPMHPJUBAAUFAO-UHFFFAOYSA-N 462.550 5.001 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccccc5Cl)o4)ccc3o2)cc1 20411290 ATNBRFDHLZDSLF-UHFFFAOYSA-N 456.929 7.784 0 40 JKAB Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 20491151 HJGIIRCBPKDAPK-CLJLJLNGSA-N 496.636 5.790 0 40 JKAB Cc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2ncc(-c3ccc(Cl)cc3)c2n1 20503724 KDXCJYIZRNHFQH-UHFFFAOYSA-N 494.042 6.270 0 40 JKAB Cc1cccc(NC(=O)N2CCC3(CC2)N=C(SCc2ccccc2)C(c2ccccc2)=N3)c1 20578383 LSGQETNIVKYCAL-UHFFFAOYSA-N 468.626 6.154 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1 20610264 FHDPFEKDWFSCMI-UHFFFAOYSA-N 483.380 6.593 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@H](C)C(=O)Nc1cc(Cl)ccc1Cl 20984306 DKTYJHCFXZIHGE-CYBMUJFWSA-N 466.752 5.384 0 40 JKAB Cc1cc(C)c(NC(=O)CNC(=O)CSc2nc3ccccc3n2CCc2ccccc2)c(C)c1 21277154 RPWRRTAJAOLNOG-UHFFFAOYSA-N 486.641 5.051 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1 21576116 HCMMDLMEJMNNOU-UHFFFAOYSA-N 497.595 5.826 0 40 JKAB COc1ccc(C(=O)N2c3ccc(C)cc3[C@H](N(C(=O)C(F)(F)F)c3ccc(C)cc3)C[C@H]2C)cc1 22756069 UQQRIRADBSPUQZ-KBMIEXCESA-N 496.529 6.388 0 40 JKAB COCCn1c(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nnc1-c1ccccc1 24168563 JEBMCMXJNXYJGQ-RUZDIDTESA-N 468.582 5.789 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)s1 24988496 MINWVUCUMGTAGM-FQEVSTJZSA-N 486.619 5.489 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2ncnc3sc(C)c(C)c23)cc1 25398123 QZPANCHEJIXTMR-QFIPXVFZSA-N 488.638 5.787 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cccc(Br)c1 32114733 UHRVLNXKPIIHBZ-UHFFFAOYSA-N 463.665 6.441 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=N/[N+]2=C2/NC(=O)S/C2=C\c2ccc(Cl)cc2)cc1 32594623 XKRBUMZACXPVCH-IBNIFWCESA-O 474.993 6.106 0 40 JKAB COc1ccc(CCN2C(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)cc1 35039538 QQPXMPLPPNUVCH-LFVJCYFKSA-N 496.053 6.372 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)cc3)c(Sc3ccc(Cl)cc3)o2)cc1 35681691 OQVWQDMEEJGSQT-UHFFFAOYSA-N 455.366 7.360 0 40 JKAB CCOc1ccc(-c2nc(CN(c3ccccc3OC)S(=O)(=O)c3ccc(C)cc3)c(C)o2)cc1 48989223 JDQHQSFLOBDAKS-UHFFFAOYSA-N 492.597 5.761 0 40 JKAB COc1ccc(-c2nc(CN(c3ccc(OC)cc3)S(=O)(=O)c3ccccc3)c(C)o2)cc1 48989890 LKTAJTHGLNTULV-UHFFFAOYSA-N 464.543 5.063 0 40 JKAB O=C(Nc1ccc2nc(C3CCC3)[nH]c2c1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 58163401 FRXKDBZYQLQAGX-UHFFFAOYSA-N 464.522 5.023 0 40 JKAB CC(C)Cc1ccc(C(=O)CCC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 58217494 DNJQEUSRXKMYQW-UHFFFAOYSA-N 461.528 5.001 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 59444153 XDVRLHBJXFJXIH-UHFFFAOYSA-N 477.413 5.174 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1 67689793 JGTXYSSWLBQGTL-UHFFFAOYSA-N 476.410 5.544 0 40 JKAB Cc1cc(C)n(Cc2cccc(C(=O)Nc3ccccc3SC[C@@H]3CC3(Cl)Cl)c2)n1 72278400 IWXRVQPKXHDFHP-IBGZPJMESA-N 460.430 6.086 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccc2ncccc2c1 79046948 JCLCOEPHVNGFKU-SANMLTNESA-N 472.548 5.831 0 40 JKAB CCc1ccc2c(CSc3nnc(-c4ccoc4C)n3Cc3ccccc3)cc(=O)oc2c1 89289510 QPSJWECDLYPYLW-UHFFFAOYSA-N 457.555 5.856 0 40 JKAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)ccc1OCC(C)C 96113762 YQZWGLLBFCRDLI-SHQCIBLASA-N 485.536 5.368 0 40 JKAB biogenic CC(C)(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 101155097 KSVSTAIYMSQLPT-VXNXHJTFSA-N 495.406 6.342 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccccc1F 101493415 DUUSGSXXPDBQLV-UGDMGKLASA-N 482.599 7.956 0 40 JKAB O=C(NC1CCC(CC2CCC(NC(=O)[C@@H]3C[C@@H]4CC[C@@H]3C4)CC2)CC1)[C@H]1C[C@@H]2CC[C@@H]1C2 102118464 GRLOPYRBEPJKGO-PLYNSSHKSA-N 454.699 5.599 0 40 JKAB Brc1cc2c(cc1Br)[C@@H]1O[C@@H]2[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]21 104228938 NMTADBHECJTOGJ-DLDWUFQQSA-N 480.199 6.861 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3F)C2=O)o1 107971581 MSBAXYPQSNHLLT-CIAFOILYSA-N 467.474 5.021 0 40 JKAB CC(C)C/C=C/C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 118924940 YGYAZLJSDLJTFP-GTXSUSRMSA-N 496.820 9.542 0 40 JKAB O=C(O)[C@]12C[C@@H]3C[C@H](C1)C[C@](n1ncc(Nc4cccc(C(F)(F)F)c4)c(Cl)c1=O)(C3)C2 217504373 KTOSLFZUUZNLMP-QZZOABPMSA-N 467.875 5.039 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 222556177 QKMZRQNTFWHTJI-SSEXGKCCSA-N 498.667 5.635 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 222658970 PTGUQARCWPKZEU-QFIPXVFZSA-N 481.489 6.116 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 222753190 BYLHATBUQJFKFG-HXUWFJFHSA-N 471.812 5.358 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC(C)(C)C 222905797 DTZFKHOSWUPOCK-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223066450 OUAYASRGDDAPTI-MUUNZHRXSA-N 490.669 5.721 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 223226907 AWJLACXXGKXLCJ-MUUNZHRXSA-N 488.697 5.621 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223359921 PUYKKZUBGJPVQV-SETSBSEESA-N 484.684 6.045 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223371163 WSSALJUNWKIBDM-GOSISDBHSA-N 462.204 5.396 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223415171 FQQPTPQVGNERTK-KRWDZBQOSA-N 495.447 5.277 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2ccc(C)cc2)cc1 223417478 WRTLMDWMJPEZDJ-QFIPXVFZSA-N 480.630 5.002 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)cc1C 223420332 WEYJQMDFPSTJPM-QHCPKHFHSA-N 478.658 5.686 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1 223459334 STOHZXVOTQMKHA-VAVYLYDRSA-N 470.657 5.791 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 223486193 DVPSWNLHFGLFDA-OAQYLSRUSA-N 499.479 6.088 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1OC 223496747 KDGBIJDDWBGUDM-LJQANCHMSA-N 481.420 5.103 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223832625 LDYHGLCWPYWFSD-LOSJGSFVSA-N 476.001 6.571 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 223965229 AGQOSYGPPOCKOT-HNNXBMFYSA-N 483.823 5.502 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2Cl)c1 223966869 KHBYXXLVXQNGHI-UHFFFAOYSA-N 477.413 5.384 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1C 224279492 MBINRCDVHAOSJH-FQLXRVMXSA-N 474.633 6.819 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1cc(C)cc(C)c1 224294017 LZNVHSSMSUYJIM-FTJBHMTQSA-N 454.599 5.675 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224315066 OVHSSKASHPRGBU-AREMUKBSSA-N 477.048 5.746 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1COc1cc(C)cc(C)c1 224539097 IODMCLWUEWPOOW-UHFFFAOYSA-N 489.593 6.535 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 224547123 DDEWEVMNECWZPH-DNQXCXABSA-N 496.419 6.834 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224551851 BYWWCWLPZSQYBB-QFIPXVFZSA-N 481.489 5.806 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1ccc2ccccc2c1 224641433 CBJPSDYAPZTTME-UHFFFAOYSA-N 466.364 7.377 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 224736379 QYDSXBOJOZTZLP-QFIPXVFZSA-N 465.034 5.292 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224867177 PBVRGXJRAWTBEE-NDEPHWFRSA-N 472.604 5.376 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224907388 HMAGZSCIMBWANV-SFHVURJKSA-N 463.449 5.993 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 224958268 GXVUEKFTUDCLRU-RUZDIDTESA-N 464.606 5.083 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 224958599 UIDJTIISAUUBLG-UHFFFAOYSA-N 457.744 6.899 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225135565 HJNDCNBKHQVYNL-WOJBJXKFSA-N 461.071 5.522 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)cc1C 225154506 LODWDVKPAJIXFU-CLJLJLNGSA-N 485.613 5.358 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 225196569 FSULDLIKNFRIIZ-RBUKOAKNSA-N 452.982 5.204 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225318931 IVGVSHFULWMWOE-HHHXNRCGSA-N 494.676 5.628 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 225358334 YBWPBQYIRGQDOS-UHFFFAOYSA-N 462.921 5.161 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 225368872 LHGRPWFBHSEFOP-NDEPHWFRSA-N 472.629 5.239 0 40 JKAB COC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@H]1[C@@H]2CC[C@@H](C2=C(C)C)[C@@H]1C(=O)O 225589066 PWOUHRSFYLGPIH-SKRFAOSISA-N 467.587 5.318 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 225687682 KDWVFIIIWSBDLF-AVRDEDQJSA-N 479.448 5.711 0 40 JKAB O=C(CCc1nc(-c2ccccc2Cl)no1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 225812297 CNLIAIFIBCSYSQ-UHFFFAOYSA-N 463.765 5.999 0 40 JKAB O=C(CCc1nc(-c2cccc3ccccc23)no1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 225830423 MRHQWFVOKQTXGS-UHFFFAOYSA-N 479.380 6.499 0 40 JKAB CCc1cccc(CC)c1NC(=O)CCc1nc(-c2ccc(I)cc2)no1 225840227 KJXJUILXZLDZAA-UHFFFAOYSA-N 475.330 5.037 0 40 JKAB FC(F)(F)c1cc(Sc2ncccn2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225919696 QQSHAEAQETXXJP-UHFFFAOYSA-N 488.520 5.183 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2c(C)cc(C)cc2nc1O)C[C@H]1CCCO1 253500496 RIPXTVCAQJJNDV-QPPBQGQZSA-N 480.657 5.067 0 40 JKAB CCCOc1ccccc1-c1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)[nH]n1 257235135 GWPKXJQEEALXBS-XMMPIXPASA-N 474.536 5.561 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c2ccccc2O1 260793243 HPDLHTWFXGGHIV-HNAYVOBHSA-N 499.460 5.347 0 40 JKAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260922404 GPJDQZBPTNBCQB-QVKFZJNVSA-N 483.461 5.294 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 408620250 NMYHXEOHTRDJBL-UHFFFAOYSA-N 494.613 5.622 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCCC1 408622740 QWLANMMOLMBFNM-UHFFFAOYSA-N 469.434 5.418 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccc(Cl)c(Cl)c1)Sc1nc2ccccc2[nH]1 408632399 FMIUKKJKHJUZQP-MTJSOVHGSA-N 471.365 6.667 0 40 JKAB CCOC(=O)Cn1c(C)c(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)c2ccccc21 408633003 IUBOKZZINPCXGO-NDENLUEZSA-N 496.976 5.169 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3CC(=O)N([C@H](C)c4ccccc4)C3)cc2)c1 408644029 QPELUQYMTIVSPW-FYYLOGMGSA-N 456.586 6.459 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 408666386 HTVZLSOFKNLTTN-UHFFFAOYSA-N 475.342 5.768 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(F)cc2)cc1 408695398 QJZONWAKOCZKSL-UHFFFAOYSA-N 480.499 6.127 0 40 JKAB C[C@H](Oc1ccc(Br)cc1)C(=O)N(C)Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1 408714102 ISJOZSQKPKRWIK-HNNXBMFYSA-N 472.383 5.223 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]12 408720577 VUWVWRZJTGQLJO-ITWZUIQWSA-N 475.588 6.101 0 40 JKAB CCCc1sc(NC(=O)c2cccc(Br)c2)nc1-c1ccc(Br)cc1 408821290 FSQVVNKUAKBJCX-UHFFFAOYSA-N 480.225 6.540 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C(=O)N1c1ccccc1 409020364 OMTXUBTYDOKTTA-LFVJCYFKSA-N 499.364 6.279 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C1=O 409075630 SNJBFYTYUQEDSE-DTQASYIRSA-N 484.332 5.309 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 409086547 VWMLELDGBYQKKI-UHFFFAOYSA-N 491.440 5.694 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(I)c1OCc1ccccc1F 409110715 YBRITSROLHBJOB-UHFFFAOYSA-N 491.344 6.247 0 40 JKAB Cc1ccc(NCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1C 409114707 IEKRKTWWEKESEY-UHFFFAOYSA-N 455.212 8.108 0 40 JKAB Cc1cc(NC(=O)Cn2nc(COc3ccc4c(c3)CCCC4)oc2=S)ccc1Br 409153052 HETJXAFSHJEEHY-UHFFFAOYSA-N 488.407 5.373 0 40 JKAB Cc1ccc(C(C)C)c(OCCSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)c1 409199002 MXLPSVOKSNLSKL-UHFFFAOYSA-N 464.656 6.667 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Br)cc4)cc3)C(=O)O2)cc1Cl 409204798 KPUBQUAADQCPBQ-MTJSOVHGSA-N 496.744 5.975 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 409214214 WFYBQUOFTUWKAD-YXHQGMJNSA-N 453.438 5.343 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc(F)c1 409226227 PYHUQKDBAGCXQO-OEAKJJBVSA-N 460.505 5.205 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccccc3)o2)C1=O)Nc1cccc(F)c1 409232327 NXGAPCKVPRPPBY-LDADJPATSA-N 454.504 5.245 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409250045 VVVBGEDFYXPBJY-VXLYETTFSA-N 452.359 6.027 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O 409346363 KWQOELNEJFIGJK-XYGWBWBKSA-N 488.609 6.311 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CCCC1 409362533 RCLJNIKEUZBYPG-UHFFFAOYSA-N 459.468 5.189 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C2=O)c(C)c1 409365964 YECRZFIDFNSJMF-YSMPRRRNSA-N 495.604 5.981 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 409379015 UCUYUHWMIQDZAW-JOCHJYFZSA-N 454.523 5.181 0 40 JKAB CC1(C)[C@H]2CC[C@@H](CNC(=O)[C@@H]3C[C@@H](c4ccn(C(C)(C)C)n4)[C@H](c4ccc(Cl)cc4)N3)[C@H]1C2 409412919 DJSWGDDAOIHPSU-OFPZDURHSA-N 483.100 5.667 0 40 JKAB NC(=O)c1cc(-c2csc(NC(=O)CC3(Cc4nc5ccccc5s4)CCCCC3)n2)c[nH]1 521499162 YSSLHKYYRZNUIH-UHFFFAOYSA-N 479.631 5.369 0 40 JKAB COCc1nnc(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4ccccc4F)C[C@H]3C(C)C)c2)s1 585292633 LTBWVZLAVHJWJI-HMHJJOSWSA-N 499.608 5.359 0 40 JKAB COc1cccc(/C=C(\CC(=O)O)c2nc3cc(C(F)(F)F)ccc3s2)c1OC(F)F 592982485 NERJIKSIAGCFOT-YRNVUSSQSA-N 459.392 5.940 0 40 JKAB Cc1ccc(CNC(=O)CN2CCCCCCOc3ccccc3Oc3ncccc3C2)cc1 643575182 FSRDRIUNGVFKJA-UHFFFAOYSA-N 459.590 5.254 0 40 JKAB O=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1cccc(F)c1F)CCCCCO2 643583168 TYJAFDHXWIWMSV-UHFFFAOYSA-N 451.513 5.819 0 40 JKAB CC(=O)c1ccc2cc(NC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)ccc2c1 675081346 AKAJBTMWNKSKCW-NDEPHWFRSA-N 494.547 5.446 0 40 JKAB O=C(Nc1ccc(Cl)cn1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845214 XCEQLWABQVAJKP-UHFFFAOYSA-N 496.674 5.478 0 40 JKAB COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)cc1Br 971057 WVZWZXHBPKMTGC-JOCHJYFZSA-N 490.444 5.146 0 40 JKAB Cc1ccc(C(=O)CSc2nnc(Cc3csc(Nc4cccc(Cl)c4)n3)o2)cc1 1372361 SGMOPNZGHLYQLX-UHFFFAOYSA-N 456.980 5.797 0 40 JKAB Cc1sc2ncn3c(SCC(=O)N(Cc4ccccc4)c4ccccc4)nnc3c2c1C 1379195 DOSPAQYKCBKJAW-UHFFFAOYSA-N 459.600 5.281 0 40 JKAB Cc1ccc(N(C(=O)c2ccc3c(c2)OCCO3)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 1382651 WYOYSEBRUJZAGB-HHHXNRCGSA-N 488.559 5.352 0 40 JKAB CCOC(=O)c1c(C)n(C)c2c1cc(OC(=O)c1cccc(Br)c1)c1ccccc12 1817444 JKCWZCDCLFOFIZ-UHFFFAOYSA-N 466.331 5.798 0 40 JKAB CCc1cc(I)ccc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 1840391 RZGIIEKEABKESZ-UHFFFAOYSA-N 486.136 6.673 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 2093906 YTQRLERBLHOYPW-UHFFFAOYSA-N 498.648 6.459 0 40 JKAB aggregator CCOC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)sc2c1CCC2 2106700 LAXINZVZVKSIFA-LBPRGKRZSA-N 487.672 5.274 0 40 JKAB CCCCCOc1ccccc1/C=c1/sc2nc(-c3ccc(Cl)cc3Cl)nn2c1=O 2196492 VQKLWHMPEFVOGG-XDHOZWIPSA-N 460.386 5.242 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(C)c(C)cc3o2)c1 2213317 FNJOBCFGPVMBFG-UHFFFAOYSA-N 497.576 6.106 0 40 JKAB Oc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)n(Cc4ccccc4)c3ncn2n1 2363223 LNTQFOZBAIOQSI-UHFFFAOYSA-N 493.570 6.834 0 40 JKAB COc1ccccc1Oc1coc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc2c1=O 2398079 UOFZIBPYZQZZRK-UHFFFAOYSA-N 479.488 6.931 0 40 JKAB biogenic COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(=O)Nc2cccc(F)c2)cc1 2453961 ZWDVSYQUOYYUAD-UHFFFAOYSA-N 498.967 5.378 0 40 JKAB O=C(CSc1nc(O)c2cnn(-c3ccccc3)c2n1)Nc1ccc(Oc2ccccc2)cc1 2625405 NLZCIHYZIWCJFO-UHFFFAOYSA-N 469.526 5.044 0 40 JKAB CN(C)c1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1 2715020 VMFYIZPQXAKFJS-UHFFFAOYSA-N 484.401 6.660 0 40 JKAB CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2cccs2)cc1 2722598 WCKPTBMEHPDCEK-UHFFFAOYSA-N 479.671 6.387 0 40 JKAB O=C1OC(c2ccc(I)cc2)=N/C1=C\c1ccc(OCc2ccccc2)cc1 3087416 SSVMLNJMYDWRQV-STZFKDTASA-N 481.289 5.215 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)cc(OC)c1OC 3207471 ITBROLGBNDJVIF-UHFFFAOYSA-N 482.458 6.199 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc(OC(F)F)cc1 3295015 SKNXWFNNWZCVDU-UHFFFAOYSA-N 487.919 5.315 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCC1)Nc1ccc(Br)cc1F 3295784 DQPIFVUIPQXSPF-UHFFFAOYSA-N 493.377 5.832 0 40 JKAB CCC[C@H](CNC(=O)COC(=O)/C=C/c1nc2ccccc2s1)c1ccc(Cl)cc1Cl 3297427 VCRRHUUHGPAUNA-AUECHBEKSA-N 477.413 5.860 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1ccccc1Br 3303315 JMCPNDHTUXVFNK-UHFFFAOYSA-N 486.341 5.950 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)Nc1ccc(Cl)cn1 3349906 QICAXAWVHVALIJ-CQSZACIVSA-N 455.996 5.223 0 40 JKAB COc1cccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)c2cccc(C)c2)CCCC3)c1 3391579 LSZCZWVELDXOSC-UHFFFAOYSA-N 460.577 6.959 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cs1)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 3434864 HOISRCCLHAXFGF-UHFFFAOYSA-N 491.585 6.607 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1 3469607 UYFFQMHYNDGGNJ-UHFFFAOYSA-N 458.892 7.402 0 40 JKAB O=C(/C=C/c1cccc(Cl)c1)Oc1ccc(Cl)cc1NC1=NS(=O)(=O)c2ccccc21 3583325 NGOIZPRZTXAZPO-DHZHZOJOSA-N 473.337 5.173 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(C(=O)Nc3cccc(-c4nc5cc(C)c(C)cc5o4)c3C)o2)cc1 3764519 WNSQPVYAOAMXNZ-UHFFFAOYSA-N 494.547 7.109 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)c1 4121914 CFWASOKTMWBNBR-UHFFFAOYSA-N 498.048 5.795 0 40 JKAB CC(C)(C)c1ccc2c(c1)OCCOCCOc1ccc(C(C)(C)C)cc1OCCOCCO2 4256038 ODEWVZWKIFSVMI-UHFFFAOYSA-N 472.622 5.544 0 40 JKAB CCCC(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)CCC)ccc1C21OC(=O)c2ccccc21 4897346 CGMHIZMGYHYHML-UHFFFAOYSA-N 472.493 5.666 0 40 JKAB O=NN(Cc1ccccc1)c1ccc(OCc2ccccc2)c(NC(=O)CCC2OCCO2)c1 5004756 HUOJIMAGDQXDRZ-UHFFFAOYSA-N 461.518 5.045 0 40 JKAB Nc1c(S(=O)(=O)Cc2ccc(Cl)cc2)sc2nc(-c3cccs3)cc(-c3ccccc3)c12 6059958 CGNMFNGFLOQNGA-UHFFFAOYSA-N 497.066 6.901 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1ccccc1Cl 6297338 SUFXBOYSBOHBFG-UHFFFAOYSA-N 484.002 5.517 0 40 JKAB O=C(NC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1)Nc1ccccc1 8384253 JXTUKYUGWKXINS-UHFFFAOYSA-N 486.531 5.732 0 40 JKAB CSc1ccc(-c2nc(-c3ccc(Sc4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1 8408184 BLBVOTSKWPJCFE-UHFFFAOYSA-N 450.632 8.284 0 40 JKAB COC(=O)c1c(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)sc2c1CCCC2 8613707 KFTLUNPQVIKQAZ-UHFFFAOYSA-N 491.997 5.541 0 40 JKAB COc1cc2c(cc1NC(=S)NC(=O)/C=C/c1ccc(OC)c(OC)c1)oc1ccccc12 8691797 YCJKTVAXKUUAAR-PKNBQFBNSA-N 462.527 5.138 0 40 JKAB COC(=O)CSc1nc(N)c2c3c(sc2n1)[C@H](c1ccccc1)S[C@H](c1ccccc1)C3 8691960 LTUBZXHKUVACMY-PXNSSMCTSA-N 479.652 5.659 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1 8708998 KJMWKXRLNJKCNG-SFHVURJKSA-N 492.674 5.179 0 40 JKAB O=C(NCc1ccccc1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8759092 BMOHPAMHDJUXQC-NRFANRHFSA-N 471.988 5.381 0 40 JKAB O=C1N(c2ccccc2)C(=O)C2(Cc3ccc(Cl)cc3N3CCC[C@H]32)C(=O)N1c1ccccc1 8773695 RSFBRXFCPVSRNF-QHCPKHFHSA-N 471.944 5.051 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCOc2ccc(Cl)cc2)CN1c1cccc(C(F)(F)F)c1 8828273 AOGJEFJGDNXYAT-QGZVFWFLSA-N 499.920 6.308 0 40 JKAB Cc1ccc(C)c2nc(O)c([C@@H](c3nnnn3C(C)(C)C)N3CC=C(c4ccc(F)cc4)CC3)cc12 8829034 HGIYRZXALMDXGX-VWLOTQADSA-N 486.595 5.317 0 40 JKAB aggregator O=C(CSc1nc(CC(=O)Nc2ccc(C(F)(F)F)cc2)cs1)Nc1ccc(F)cc1 8851993 HKQZQLJXMHAAFQ-UHFFFAOYSA-N 469.485 5.213 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccccc3C)n2C)cc1 8861087 CACBPCUYOLQYCC-VWLOTQADSA-N 497.624 5.269 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 8899022 LJJDSNCMCPTFEK-UHFFFAOYSA-N 479.388 8.091 0 40 JKAB O=C(COc1ccccc1)NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12 8924261 BFVXJTSFZUFYJE-UHFFFAOYSA-N 481.415 5.885 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(Cl)cc23)cc1Cl 8955372 BVUJCJAHROHXRI-UHFFFAOYSA-N 454.382 6.643 0 40 JKAB Ic1ccc(-n2cnc3nc4c(c(-c5ccccc5)c32)CCCC4)cc1 9034279 AKMJTPOEJBNKON-UHFFFAOYSA-N 451.311 5.571 0 40 JKAB COc1cc(-c2c(NC(=O)c3ccccc3Cl)n(C)c3ccccc3c2=O)cc(OC)c1OC 9187313 WJPBADOCMGVIMM-UHFFFAOYSA-N 478.932 5.137 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccccc2F)cc1 9307331 GFGXSZLNGMHXAV-UHFFFAOYSA-N 455.942 5.940 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)c(F)c3)n2-c2ccc(Cl)cc2)c1 9308118 VPLXGRMHSBRQQA-UHFFFAOYSA-N 466.969 6.074 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccc(Cl)cc2)cc1 9308968 MRSHQMVJUGJYSC-UHFFFAOYSA-N 479.005 5.890 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2-c2ccc(Cl)cc2)cc1 9308978 PGGPLTXPFVMMDU-UHFFFAOYSA-N 470.932 5.905 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C)cc3C)s2)cc1 9365233 VQLHINNRWORZTN-UHFFFAOYSA-N 470.620 5.317 0 40 JKAB COc1ccccc1[C@@H]1c2c(oc3c(Cl)cc(Cl)cc3c2=O)C(=O)N1c1cc(C)on1 9446907 RREFVJNBMKFANL-GOSISDBHSA-N 457.269 5.155 0 40 JKAB CC1(C)C[C@](CC(=O)NCC[C@@H](c2ccc(F)cc2)c2ccco2)(c2ccc(Cl)cc2)CCO1 9458941 OGNVOVUYZHPJQL-CUBQBAPOSA-N 484.011 6.627 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1nnc(-c2ccc(F)cc2)o1 9533270 CYPUXTVONOTPNV-CYBMUJFWSA-N 471.945 5.888 0 40 JKAB Cc1cc2nc(N(Cc3ccccn3)C(=O)c3ccccc3Oc3ccccc3)sc2cc1C 9545396 OZGOAPITSQOXOL-UHFFFAOYSA-N 465.578 6.947 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](Sc1nncn1C)c1ccccc1 9597054 AKJOSKDNNJKWHE-FQEVSTJZSA-N 478.599 5.192 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccc(Cl)c(Cl)c1)Nc1ccc(F)cc1 9599255 APTJPZABFOWWGT-UHFFFAOYSA-N 478.420 6.756 0 40 JKAB O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1 9634781 LKXKMHMBMGYPGO-UHFFFAOYSA-N 484.562 5.402 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CN3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cs2)cc1 9647066 CTJMPMBLEMYNIR-JOCHJYFZSA-N 463.603 5.131 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 9660068 QBLIOKVKWPTCOK-UHFFFAOYSA-N 484.983 7.751 0 40 JKAB COc1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Br)cc3s2)cc1OC 9829692 PYWXELZFNSAUKW-UHFFFAOYSA-N 484.375 5.318 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)COc3ccccc3)cc2)cc1 9851489 AGZIROGTQWPOTM-UHFFFAOYSA-N 461.587 5.128 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 9892773 LZSSGCZXIZVJTO-QGZVFWFLSA-N 467.533 5.001 0 40 JKAB CCc1ccc(Nc2nc(NCC(=O)Nc3ccc(C)cc3)nc(Nc3ccc(CC)cc3)n2)cc1 10059919 GXBZMAFTBOTARW-UHFFFAOYSA-N 481.604 5.843 0 40 JKAB Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1 10186309 UHWUPNFFQFTRRN-QFIPXVFZSA-N 486.622 5.277 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cccc(NS(=O)(=O)c2ccccc2)c1 10314964 VGOHTDZNKMPGFP-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1NC(=O)[C@H](CC)Oc1ccc(C)cc1 12137390 HBRHXKABRFNQQE-UIOOFZCWSA-N 460.574 5.896 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 12193973 QMYPAXCISJEOPZ-AOYPEHQESA-N 465.424 7.842 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 12469529 ZDWRHOKEIRJQTH-FDLXOXMRSA-N 482.934 5.736 0 40 JKAB Cc1cc(NC(=O)c2ccco2)n(-c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)n1 12483398 ACCAQOJQKBPCIZ-UHFFFAOYSA-N 466.328 5.731 0 40 JKAB COc1cc(/C=C/c2nc3ccccc3s2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 12532471 JAFYSLBBUWBEGO-ZRDIBKRKSA-N 484.499 6.512 0 40 JKAB COc1ccc(NC(=O)[C@@H](OC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1Cl 12566862 HOFZZKFNQAWPOB-UCWRNDPWSA-N 453.966 5.788 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccccc1OCc1ccc(F)cc1 12630732 GLOURKITSOHDIK-SANMLTNESA-N 465.528 5.995 0 40 JKAB C[C@]12C(=O)N(CCC3=CCCCC3)CC(=O)N1C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 12867403 PGFNLQCJDZIOOV-ZTOMLWHTSA-N 488.031 5.743 0 40 JKAB biogenic CC(=O)NCc1ccc(C(=O)CSc2ncnc3cc(-c4ccc(Cl)cc4)sc23)s1 13018482 VNTKFLFSCKENKM-UHFFFAOYSA-N 474.032 5.684 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1 13024953 LWRZQLXDEDSXGT-XMMPIXPASA-N 464.949 5.583 0 40 JKAB Cc1ccc2nc(N(Cc3ccccc3)C(=O)[C@H]3CC(=O)N(c4cccc(C)c4C)C3)sc2c1 13029836 CNGVEFFEEKCXHR-QFIPXVFZSA-N 469.610 5.808 0 40 JKAB CCc1cccc2c(C(=O)[C@H](OC(=O)[C@H]3CC(=O)N(c4ccccc4OC)C3)c3ccccc3)c[nH]c12 13073688 VABGEABXZXNAKX-KCWXNJEJSA-N 496.563 5.259 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 13388388 JBQGUNRNUPAYEJ-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccc(OC)c2)C(=O)c2cccs2)cc1 13497383 DBHYRQDFSVNYKH-SANMLTNESA-N 492.641 5.598 0 40 JKAB COC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13498232 YDNZCICMISXBNK-SANMLTNESA-N 490.625 5.219 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13499298 XOFXBZRIXINQFA-VWLOTQADSA-N 462.642 5.614 0 40 JKAB CCc1ccc2nc(Cl)c(CN(CCc3ccc(OC)cc3)C(=O)c3ccccc3OC)cc2c1 13562012 NKDPWXNHBROSBL-UHFFFAOYSA-N 489.015 6.353 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc5c(c4)CCC5)cc23)cc1OC 13564737 DJMRBCUFSOEFHE-UHFFFAOYSA-N 492.579 5.499 0 40 JKAB Cc1c(CCC(=O)Nc2ccc(Cn3cncn3)cc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 13625223 GNEWPJZUFLYBES-UHFFFAOYSA-N 484.556 5.356 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1 13803603 BCFTZPBAVXPLAC-UHFFFAOYSA-N 477.348 5.763 0 40 JKAB CCOc1ccccc1NC(=O)N([C@H](C)c1ccccc1)[C@@H]1CCn2c1nc1ccccc1c2=O 13975430 SOPVWDQOGYVMHP-NTKDMRAZSA-N 468.557 5.535 0 40 JKAB Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1 14274220 VJSBSRIVPNPNLT-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1 14396208 JAYHGOITLCMPRK-UHFFFAOYSA-N 454.617 5.326 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 14398068 PEMPOIPWUDGQFW-ZDUSSCGKSA-N 499.803 5.854 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 14633220 LOCJENIKGPYYHZ-ALOPSCKCSA-N 486.625 5.483 0 40 JKAB CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC(C)=O)c(Cl)c1)N(C(C)=O)c1ccccc1-2 15016019 YHRLPVPFVYCQLE-QHCPKHFHSA-N 498.992 5.454 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1ccccc1OCC)N(C(C)=O)c1ccccc1-2 15016095 DYXYQGFMXAKLKC-XMMPIXPASA-N 464.591 5.664 0 40 JKAB C=C/C(=C\C=C(/C)F)NC(=S)NCc1cccc(CNC(=S)Nc2ccc(F)cc2)c1 16136507 PWHKLJQCBHNOIJ-YVUGBWANSA-N 458.603 5.220 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 16226811 TZMFIWDYSDRGKB-UHFFFAOYSA-N 484.733 6.137 0 40 JKAB Fc1ccc(CCNCc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)cc1 16525938 WCNHKTRFTAKSTG-UHFFFAOYSA-N 454.372 7.197 0 40 JKAB CCOc1cc(CNCCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccccc1Cl 16688692 LQSFSZMDTAMXHP-UHFFFAOYSA-N 490.427 6.321 0 40 JKAB CC(C)CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)c1 16750303 FSIXSGFSLWTPEI-VWLOTQADSA-N 463.574 5.578 0 40 JKAB C[C@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 20108570 BMRJVOBEODLIBP-NRFANRHFSA-N 488.584 5.712 0 40 JKAB c1ccc(-c2nsc3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncnc23)cc1 20150941 QGHWEVDJWKCICP-UHFFFAOYSA-N 463.610 5.665 0 40 JKAB O=C(Nc1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1)c1c(F)cccc1F 20405674 GVYFSKQJVCPBTJ-UHFFFAOYSA-N 496.867 5.611 0 40 JKAB CCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(CC)cc4)CC3)cc2)c1 20528950 QXFXAZSHNWKDQI-UHFFFAOYSA-N 471.601 5.253 0 40 JKAB Cc1c(-c2nsc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)nnn1-c1ccccc1C(F)(F)F 20848606 RDUYWFLOPKRSQI-UHFFFAOYSA-N 486.523 5.663 0 40 JKAB CCOc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 22074159 KMAFQZYFVXMJAK-QGZVFWFLSA-N 474.826 6.931 0 40 JKAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 22431897 MZNKYTDPSUHFHI-IBGZPJMESA-N 487.021 5.038 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 22579751 RPPZUMNPKPOJJV-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(OCc5ccccc5)cc4)cc3)nc2c1 22712809 YRMXWLKDLVLGGE-NRFANRHFSA-N 476.576 7.840 0 40 JKAB Oc1c([C@@H](c2ccccc2F)N2CCC(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22852119 TZXNTVVUAUHPPH-HSZRJFAPSA-N 488.588 5.940 0 40 JKAB O=C(Nc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1Cl)c1cccs1 25286681 KHEXQQXGFOAGQB-XBXARRHUSA-N 466.006 5.125 0 40 JKAB COc1cc([C@@H]2NC[C@H](c3ccc(Cl)cc3Cl)c3c2[nH]c2ccccc32)cc(OC)c1OC 25461348 STSQQIFVGFWTEQ-KOSHJBKYSA-N 483.395 6.325 0 40 JKAB COc1ccc(-c2nnc(SCCn3c(=O)oc4ccccc43)n2C2CCCCC2)cc1 26025136 QNEACRAPICFNLY-UHFFFAOYSA-N 450.564 5.159 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1 33416076 FRZIGMHEWZZMRH-UDWIEESQSA-N 495.329 5.432 0 40 JKAB O=C1S/C(=C\c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1ccc2ccccc2c1 33643382 TUQSBFZMOUKCEV-ONUIUJJFSA-N 451.547 6.655 0 40 JKAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)CC1 35394596 ZAFIZJODBHRSQY-QPJJXVBHSA-N 496.822 5.366 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)[C@@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)cc1 36580098 ZJMRIKJITQOFAO-GBOFZUNWSA-N 468.669 5.571 0 40 JKAB Cc1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]5[C@](C=C4C(C)C)(CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]54C)[C@@H]3C2=O)c1 38555701 MRRXYEYSIFOGFP-MKDDCPFHSA-N 489.656 6.010 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nccn1-c1ccc(C(=O)NCc2ccc(C)o2)cc1 38654019 VWDBGESZUDVZAU-UHFFFAOYSA-N 488.613 5.305 0 40 JKAB Cc1nnc2sc(-c3cc(-c4ccc(-c5ccc(C(C)C)cc5)o4)nc4ccc(F)cc34)nn12 39988993 CMVNKHSKULXDPR-UHFFFAOYSA-N 469.545 6.899 0 40 JKAB O=S(=O)(c1ccc(Cl)c(Cl)c1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 41091740 RQIRHDDLXVILQJ-UHFFFAOYSA-N 495.859 5.743 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1 44880912 SJMBEXVFJAIIHV-DEOSSOPVSA-N 452.576 5.013 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)cc1F 57487961 WCZIODIYFVGWDK-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@@H](c2nc(Nc3ccc(Cl)cc3)cc(-c3ccncc3)n2)C1 57774973 XFYVOZYYFZNITO-QGZVFWFLSA-N 451.958 5.660 0 40 JKAB COc1cccc([C@@H](C)N(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c2cnn(C)c2)c1 58129537 HTZYKUBSAKRKJP-QGZVFWFLSA-N 464.953 5.464 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(Cl)cc1Cl 59057331 VTFIPXWHHLTXRH-UHFFFAOYSA-N 471.211 7.890 0 40 JKAB CCC1=NN(c2ccccc2)[C@]2(SC(C(=O)OC)=NN2c2ccc(C)cc2)c2ccccc21 59122355 YTEPGPOAOYNRGU-AREMUKBSSA-N 456.571 5.480 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2nc3ccccc3s2)nc2ccsc2c1=O 67217484 OWSLXMRUVARNJJ-UHFFFAOYSA-N 482.587 5.235 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C2CC2)cc1 100427203 IWWCADKXPNGOOU-JHOBJCJYSA-N 478.592 6.964 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccco1 100429267 RHXKHWNXNOYWAQ-ZTOMLWHTSA-N 460.533 7.144 0 40 JKAB CCOC(=O)C1=C(C(C)(C)C)O[C@]2(C(C)(C)C)O[C@]1(C(C)(C)C)OC(C(C)(C)C)=C2C(=O)OCC 100981779 ACGVLRHQSNEIGM-HNRBIFIRSA-N 494.669 6.275 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@@H](O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2cccc(Cl)c2)CC1 101016606 AGNKGRUZCMNMIR-VPUSJEBWSA-N 494.422 5.582 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 103718797 WOVMAEZFZOWUPX-SNVBAGLBSA-N 461.665 5.113 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1Cc1cccc2ccccc12 106725562 BNLRNNHDMJKNNV-HMAPJEAMSA-N 477.994 7.474 0 40 JKAB CC(C)[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 107907309 SYVUXAJXFOVXAY-SFHVURJKSA-N 483.852 6.195 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1 199407539 HVDMLIJMFZVWPW-SSEXGKCCSA-N 474.560 6.598 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3cccc(OCc4c(F)cccc4Cl)c3)C2=O)cc1 214494826 VTNGPLVFJOIBOV-YDZHTSKRSA-N 467.949 6.603 0 40 JKAB CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 222517806 RAUZSPJQLXVRQS-DEOSSOPVSA-N 475.460 6.182 0 40 JKAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222987326 GPJDQZBPTNBCQB-YCRPNKLZSA-N 483.461 5.294 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 223599897 LJPSRESVHLZJMI-HXUWFJFHSA-N 465.059 5.485 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 223638612 NIQOPOGJUSBJAY-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 223671209 QAHFAXMJLNIKLF-AREMUKBSSA-N 497.466 5.929 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 223762878 YWZJABVAUKMRPU-AFMDSPMNSA-N 499.001 5.716 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 223846394 SSMULHZUVIYUOZ-QFIPXVFZSA-N 465.421 5.268 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1 223905115 IDNJOBJNIVLSEY-FTJBHMTQSA-N 453.615 5.424 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)cc1NC(=O)C(C)C 223959817 SURUDFPQCVAUKV-NRFANRHFSA-N 488.675 5.508 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1Cl 224048095 ZGBVAJVAHSPOJA-DHIUTWEWSA-N 485.053 5.494 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224396653 JHCPFDLYNUSPFP-VWLOTQADSA-N 468.613 5.368 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)c1 224525088 UQODXJQLNZUAON-RPWUZVMVSA-N 495.435 6.365 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)c1 224543526 KQEITLPSWUBREJ-JWQCQUIFSA-N 475.017 6.020 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccccc1C(C)C 224569439 XRBFERGTMYQMNB-UHFFFAOYSA-N 458.602 5.750 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)c(OC)c1 224798832 LIPZIPLISMJTAA-CLJLJLNGSA-N 485.613 5.078 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 224877285 IFZUMHITYPUOAJ-QGZVFWFLSA-N 451.007 5.295 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1C 224879467 MUFOXYZHKPPQTP-LOSJGSFVSA-N 475.017 6.025 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccc(F)cc2)o1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 224928956 MAKMRZKXMODHMN-UHFFFAOYSA-N 495.476 6.129 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n(-c2cccc(Cl)c2)c1C 225007336 ZNOQXNSBYMZDEE-LOSJGSFVSA-N 465.066 6.366 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c(C)[nH]1 225064326 BJFGZBSJMKCVPL-SVBPBHIXSA-N 497.624 5.221 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 225268810 ZTBPGAMNSTWDCU-QZTJIDSGSA-N 495.447 5.493 0 40 JKAB O=C1CCCN1c1cccc(NC(=S)NCCSCc2c(Cl)cccc2Cl)c1 225366214 ZRIXBOOOHHMAAQ-UHFFFAOYSA-N 454.448 5.340 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225366606 HFPQBSGETZKGMI-SFTDATJTSA-N 452.639 5.257 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1 225432634 QZKIJAFRKWIDJY-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 225588825 ZKIYKXRSFXUENY-CVDCTZTESA-N 461.071 5.853 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(OC)cc1 225603471 NRVBUZBHCRRAHU-YADARESESA-N 475.029 5.230 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225632133 MSJAYHGQGNTERW-XMSQKQJNSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 225644272 HBNHZSXFGIBUFP-VGOFRKELSA-N 465.034 5.683 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 225695889 LRZWXERMJRRUPL-HRAATJIYSA-N 451.394 5.094 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 225729660 TZGKUMSJSYPTIW-MHZLTWQESA-N 474.670 5.581 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225745859 INWLZTCUPFGFNY-AREMUKBSSA-N 497.466 5.948 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)ccc1O[C@H](C)CC 225752375 NNNQJLIFXDFBEB-MRXNPFEDSA-N 478.416 6.798 0 40 JKAB O=C(CCc1nc(-c2ccccc2Cl)no1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225811380 BDYRXQROVVZRGX-UHFFFAOYSA-N 487.003 5.256 0 40 JKAB O=C(CCc1nc(-c2ccc(I)cc2)no1)Nc1cccc2ccccc12 225838194 KVEAGBJCLSRSNP-UHFFFAOYSA-N 469.282 5.066 0 40 JKAB CCN(c1ccc2sc(C(=O)N(C)c3ccc(OC)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 225853348 FBUSVDVPPNGSGL-UHFFFAOYSA-N 494.638 5.710 0 40 JKAB COc1ccc(-c2nc3cc(Br)cc(Br)c3[nH]2)cc1Br 226343607 CZNYVOZIOYDDLE-UHFFFAOYSA-N 460.951 5.526 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1 245377196 IUIQRGPGPXBRHV-HJJDGDTKSA-N 450.648 6.098 0 40 JKAB CN1CCC(Cc2ccccc2F)(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)CC1 257226705 FLTWXFKWKSXIDD-UHFFFAOYSA-N 459.609 5.110 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccc4ncccc24)C3)cn1 257337166 YRSLBLGBLFCRHT-GOTSBHOMSA-N 464.569 5.751 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2ccc(O)cc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 257339489 ZBYWMTRTPMUQJU-LLGBQNBKSA-N 471.638 6.385 0 40 JKAB COc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 260707704 AZQVALWYADAABH-GOSISDBHSA-N 471.646 5.192 0 40 JKAB COc1ccc(NC(=O)COc2ccc(CNc3ccc(Br)cc3)cc2OC)cc1 408557614 PLFFWRREJURQKO-UHFFFAOYSA-N 471.351 5.096 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccccc2Br)n(CC)c1-c1ccc(Cl)cc1 408562266 ONCSKWKEEKJOAY-FLFQWRMESA-N 463.828 6.346 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)cc1 408594421 RQDGESCAKWQERB-IBGZPJMESA-N 458.624 5.046 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 408627654 OGXKZRDAJZKBIX-UHFFFAOYSA-N 494.613 5.094 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)N[C@H](C)c3ccccc3)cc2)c1 408662552 FHTQHQDNLGWCIX-OAQYLSRUSA-N 474.557 5.317 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)N4CCCCCC4)cc3)c3cc(C)ccc3n2)cc1 408688457 WUDPMJXQAMNJOR-UHFFFAOYSA-N 493.607 6.487 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nc1-c1ccc(F)cc1 408694754 MGQXBSXGUCRTHJ-UHFFFAOYSA-N 464.500 6.426 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1 408694856 NHCFFHVSZSPNRD-UHFFFAOYSA-N 454.617 5.331 0 40 JKAB CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 408732809 ZOSBSHOPGWKJRB-PJYWLYPCSA-N 458.355 5.194 0 40 JKAB CSc1cccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 409006506 OHBXAHHSSNFVOY-UHFFFAOYSA-N 495.453 5.545 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccc(C)cc1 409075163 PCZCUBWPYAPMHZ-XDHOZWIPSA-N 476.392 5.791 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccccc2)cc1C 409097617 MXUQQCDMOVJZDE-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CCCc1sc2nc(SCc3cccc4ccccc34)n(-c3ccccc3)c(=O)c2c1C 409121893 VNOATXPFMCUJRU-UHFFFAOYSA-N 456.636 7.154 0 40 JKAB CCOc1cc(Br)c(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409141961 OXIQMUAHNCYQFQ-QGZVFWFLSA-N 470.772 5.321 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 409146046 QCFOCKGOPYDMIJ-HSZRJFAPSA-N 485.964 5.873 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(C(C)C)cc2)nc1-c1ccc(Cl)c(Cl)c1 409204747 JCBHQXCQZAKIHK-UHFFFAOYSA-N 489.468 7.794 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 409230236 COTOGRKBGBKLGY-NDENLUEZSA-N 484.339 5.347 0 40 JKAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)cc1 409339270 GKVVXLZMLQZYTI-PCLIKHOPSA-N 486.593 6.064 0 40 JKAB CC(C)COc1ccc(CCc2nc(N3CCC[C@@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc1 585266207 WUJKOTQNOTUMBZ-RUZDIDTESA-N 480.008 5.990 0 40 JKAB CC(C)COc1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc1 585266213 WUJKOTQNOTUMBZ-VWLOTQADSA-N 480.008 5.990 0 40 JKAB Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)C[C@@H]4C)cc(C(F)(F)F)c2)cn1 642771999 CMJJZRAAQMUAFH-INIZCTEOSA-N 492.505 5.366 0 40 JKAB in-vitro COc1cccc(-c2ccc3c(c2)CN(CCC(C)C)CCCCCCCN3C(C)=O)c1F 643551055 QQDQMNRGZCJHGT-UHFFFAOYSA-N 454.630 6.666 0 40 JKAB CCCC[C@@H](CC)Cn1[nH]c2c(Br)c3[nH]s[nH]c3c(Br)c2[nH]1 1776011042 TZILUTJNACRBQC-MRVPVSSYSA-N 451.232 6.034 0 40 JKAB CCc1c(-c2ccc(C=O)cc2)c(CC)c(-c2ccc(C=O)cc2)c(CC)c1-c1ccc(C=O)cc1 2237365294 YWLNECSQPIVGQJ-UHFFFAOYSA-N 474.600 7.812 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(C)cc3C)cc12 645616 BNQBZMGHQAQCCO-UHFFFAOYSA-N 495.984 6.250 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 676475 TXFAMQHLUOSWNQ-AWEZNQCLSA-N 471.406 5.010 0 40 JKAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C)c(C)c4)cs3)cc2)n1 848825 OYHGWICVDBVXOF-UHFFFAOYSA-N 465.604 5.378 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccccc2Br)cc1 862179 MFNBKCMREIODMW-UHFFFAOYSA-N 495.402 5.436 0 40 JKAB Cc1cc2cc3c(cc2n2c(SCC(=O)N4c5ccccc5CCc5ccccc54)nnc12)OCO3 877494 PNNPETRGHSOSCQ-UHFFFAOYSA-N 494.576 5.475 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC3CCCCC3)cc12 878726 FBSZHZYMVRPRLC-UHFFFAOYSA-N 477.630 5.083 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)N[C@@H](C)c2ccccc2)cc1 884170 QEDIDIDEUBFNHF-NRFANRHFSA-N 485.653 5.791 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C(C)C)cc2)cc1 921823 BJVBXIYERLKNSK-MUUNZHRXSA-N 498.627 5.640 0 40 JKAB Cc1cc(C)c2cc(C)c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2c1 932960 KNOIAVBHMNLYRH-UHFFFAOYSA-N 497.686 5.456 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(c4ccc(F)cc4)C3=O)c2)c1 938706 QVQXYQCBTDMWDZ-UHFFFAOYSA-N 463.896 5.131 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 1224587 CKTKRKRBJGSAAA-UHFFFAOYSA-N 473.598 5.335 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(C)cc2)C(=O)c2cccs2)cc1 1333549 CQYDXPUMYNPABF-SANMLTNESA-N 476.642 5.898 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccnc1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 1336193 IVUHDIPKWZPWIZ-VWLOTQADSA-N 482.049 5.558 0 40 JKAB Fc1ccc(CN(Cc2ccco2)[C@@H](c2ccc(F)cc2)c2nnnn2C2CCCCC2)cc1 1346009 SWAVIENSWGNFMS-VWLOTQADSA-N 463.532 5.841 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374123 XUVZDHQZSBNLCJ-RUZDIDTESA-N 488.636 5.130 0 40 JKAB COc1ccc(-c2csc(-n3ncc(C(=O)NCc4ccc(Cl)cc4)c3C(F)(F)F)n2)cc1 1403167 AYMGYPWIVOOKQF-UHFFFAOYSA-N 492.910 5.607 0 40 JKAB CCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 1770183 IGOIMNXVDCCHHZ-OAHLLOKOSA-N 464.436 5.941 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@@H]1c1ccccc1Cl 2250934 GQACXJFTVDWGBN-DHIUTWEWSA-N 476.964 6.352 0 40 JKAB Nn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccc(Cl)cc1Cl 2265599 JOTRSXPSZLSWTD-UHFFFAOYSA-N 470.385 5.364 0 40 JKAB CCc1ccc([C@]2(C)CC(C)(C)N(C(=O)c3ccc(Cl)c(Cl)c3)c3ccccc32)cc1 2270258 BDKHPOPITOFTEC-MHZLTWQESA-N 452.425 7.691 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2-c2ccccc2C)C2(CCCC2)Cc2ccccc2-3)c(C)c1 2304766 CSNOMPDQZNTVIR-UHFFFAOYSA-N 492.688 7.485 0 40 JKAB COc1ccc(OC)c(S[C@@H](CC(=O)c2ccc(Br)cc2)c2ccccc2)c1 2380089 YXQGCECIOHBTOW-QFIPXVFZSA-N 457.389 6.573 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(Cl)cc2)o1 2396663 QQROJLMFPASPKB-FQEVSTJZSA-N 485.009 6.305 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1 2408591 JUZZUELWIYMOPX-KAYWLYCHSA-N 496.636 6.314 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2C)n2ncnc2N3)cc1OC 2707198 ZMYJCBXNKNDYFE-CLJLJLNGSA-N 452.514 5.164 0 40 JKAB COc1ccc(-c2nn(Cc3cccc(F)c3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 2733405 LZNRVLWHKUOXDR-UHFFFAOYSA-N 482.939 6.092 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(OC)cc3)c3ccccc3n2)cc1 2768929 FARQAIPCSZQAGU-HXUWFJFHSA-N 454.570 6.580 0 40 JKAB O=C1C[C@H](c2ccccc2I)c2cc(Br)c3ccccc3c2N1 2774557 MFFIXLSQVYGPSS-CQSZACIVSA-N 478.127 5.681 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(OC)cc3OC)n2)cc1 2798504 FVHHYESOVROMEG-UHFFFAOYSA-N 493.507 5.309 0 40 JKAB CC(=O)c1c(-c2ccccc2)c(C(=O)c2ccc(Br)cc2)n2c1C[C@@H](c1ccccc1)N=C2 3131457 JZALSULFHAACIO-QHCPKHFHSA-N 497.392 6.525 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1ccc(Br)cc1 3134800 LOAZULWXBXFWAX-UHFFFAOYSA-N 468.873 6.440 0 40 JKAB Cc1cc(C)c2nc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)sc2c1 3229578 PIBCADMCILWPPE-OUKQBFOZSA-N 490.588 7.164 0 40 JKAB Cc1nc2cc(COC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCCC4)c3)ccc2s1 3236529 WZPRPEZCBONBQQ-UHFFFAOYSA-N 479.023 5.180 0 40 JKAB CCOC(=O)CC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)cn1-c1ccccc1OC 3243445 BVDPCYHRVKCHGG-UHFFFAOYSA-N 479.385 5.469 0 40 JKAB CCOc1cc(/C=C/C(=O)Nc2c(C)cc(C)cc2Cl)ccc1OCCOc1ccccc1 3324890 SUTGEWBSFLYVQS-ACCUITESSA-N 465.977 6.465 0 40 JKAB CCCOc1ccc(C(=O)CCC(=O)OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)cc1 3326075 XPLAUVDLTPYHNC-NDEPHWFRSA-N 478.516 5.929 0 40 JKAB COc1cccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CCCC4)c1 3339206 BMFMCLLUPODABK-UHFFFAOYSA-N 462.596 5.310 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)c1ccc(OC(F)F)cc1 3340136 UPEGTNKYJVWUSP-UHFFFAOYSA-N 483.515 5.903 0 40 JKAB CCC[C@H](C)c1ccc(OP(=O)(C[C@H](C)CC(C)(C)C)Oc2ccc([C@H](C)CCC)cc2)cc1 4777491 NZQNNXDFDGDRJS-BZVGRUIRSA-N 486.677 10.217 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 6016946 GUURAQZAFUOAGA-UHFFFAOYSA-N 496.592 5.900 0 40 JKAB CC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)cc1 6074162 FBQOUAKLIPDCMA-UHFFFAOYSA-N 463.562 6.667 0 40 JKAB CCc1ccccc1NC(=O)c1sc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2c1N 6135450 OFFBTDOBXHFSGS-UHFFFAOYSA-N 463.606 7.336 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)N[C@H](C)c3ccccc3)cc2c1 6196722 ARAIBYFTMLLZDJ-GOSISDBHSA-N 461.587 5.158 0 40 JKAB Cc1cccc(OCCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 8756086 VMOGZNIOPXHBGQ-NRFANRHFSA-N 457.549 5.864 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(C)c(C)c3)CC2=O)c1 8758596 LJSDFLQENZZEBO-NRFANRHFSA-N 485.584 5.270 0 40 JKAB COc1cc2c(cc1OC)CN1C(=S)N(c3cc(Cl)ccc3Oc3ccccc3)C(=O)[C@@H]1C2 8770465 NKBYAQXNCTWVQQ-FQEVSTJZSA-N 480.973 5.208 0 40 JKAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)cc1 8810572 DYQBJKWNNKNLKL-UHFFFAOYSA-N 496.347 5.144 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1F)c1ccccc1F 8810692 MQEOVIFGOQMSKV-UHFFFAOYSA-N 490.837 5.690 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3OC)CC2=O)cc1 8828251 YFGKLYIMDJFUOP-JOCHJYFZSA-N 469.585 5.597 0 40 JKAB FC(F)(F)c1cccc(-c2cc3ccccc3nc2Sc2ccc(Br)cc2)c1 8855496 FSWPEHBFSMCXAD-UHFFFAOYSA-N 460.318 7.834 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N2CCCCC2)cc1 8858231 VLYORXSOBDIREU-QJOMJCCJSA-N 498.501 5.757 0 40 JKAB CC[C@@H](C)c1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 8871321 KWANIEVXMTWZCY-IFMALSPDSA-N 488.031 6.803 0 40 JKAB Cc1ccccc1NC(=O)C(=Cc1ccc(O)c(Br)c1)C(=O)Nc1ccccc1C 8879995 IGUCKOXEGOHDGX-UHFFFAOYSA-N 465.347 5.432 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccc(N2CCCCC2)cc1 8897540 CYMNAIDRJVPCBE-UHFFFAOYSA-N 484.629 5.110 0 40 JKAB CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)[C@@H]1N(O)C(=O)Nc1cccc(C(F)(F)F)c1 8934560 GHJUPZCBWKUUJI-QGZVFWFLSA-N 499.536 5.296 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)c1 9062467 ABVODUCUZKDEFS-NTEUORMPSA-N 471.498 5.018 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2[C@@H](C)C(=O)NCc2ccco2)cc1 9095153 HJMHLDUYNRCZQC-AFJIDDCJSA-N 489.575 5.986 0 40 JKAB O=C(COc1ncnc2ccc(Br)cc12)Nc1cc(C(F)(F)F)ccc1Cl 9119924 ZISHNVSPTWHAPJ-UHFFFAOYSA-N 460.637 5.082 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)c1 9223251 PTCCAEMJMBONAO-UHFFFAOYSA-N 469.541 5.612 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 9345448 DWNYDRVGEOFHSO-BJKOFHAPSA-N 488.906 5.070 0 40 JKAB COc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1S(=O)(=O)c1ccc(C)cc1 9368627 VWZJEVCYRKNLEY-JOCHJYFZSA-N 485.403 5.306 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1ccccc1OC(F)F 9403179 ZUGIALDHRBHPPG-UHFFFAOYSA-N 476.524 5.922 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)COCc1cc(-c2cccs2)on1 9436409 ZATKFLRTAHLKQE-UHFFFAOYSA-N 456.955 5.073 0 40 JKAB O=c1c(Cl)c(N2CCC[C@@H]2c2nc3ccccc3s2)cnn1-c1ccc(C(F)(F)F)cn1 9470798 XUAYCRIBFYNUIA-CQSZACIVSA-N 477.899 5.251 0 40 JKAB Cc1csc(NC(=O)c2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)ccc2Cl)n1 9491371 DOBSRYVXUKFRPJ-UHFFFAOYSA-N 498.029 5.753 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccc(C)cc5)nc4c32)cc1 9583994 RKJAIPFBEIVPQZ-VWLOTQADSA-N 470.532 6.547 0 40 JKAB COc1cccc(-c2nc(CC(=O)N3CCC[C@H]3c3nc4ccccc4s3)cs2)c1OC 9642154 XGXMIQJNNJDENZ-SFHVURJKSA-N 465.600 5.343 0 40 JKAB COc1ccccc1-n1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nnc1-c1cccs1 9671741 CWDAREVLRYMHKN-UHFFFAOYSA-N 481.990 6.000 0 40 JKAB COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2ccc(OC)c(OC)c2)cc1 9674190 OVHRXEGCVAVRKD-UHFFFAOYSA-N 475.570 5.500 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 9781079 USJAKYHNGIVAAA-RKLWJJNISA-N 458.887 5.739 0 40 JKAB Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 9892794 KZZVBZWMWKULDJ-UHFFFAOYSA-N 466.360 5.693 0 40 JKAB COc1cc(CN2CCC[C@H](C(=O)N(C)Cc3ccccc3)C2)ccc1OCc1ccccc1 9933453 UHRNIJLAKBMBGU-SANMLTNESA-N 458.602 5.145 0 40 JKAB C[C@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 10111809 CDWALXMJGPFJMT-IBGZPJMESA-N 485.049 5.710 0 40 JKAB CC(C)OCCCn1c(S[C@H](C)C(=O)N(C)C2CCCCC2)nc2cc(Cl)ccc2c1=O 10345597 ZVXXMYDWZDJZFT-QGZVFWFLSA-N 480.074 5.137 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)cc1 10368214 KLKYXXBCSRIEFV-SFHVURJKSA-N 486.597 5.080 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2ccc(C(C)C)cc2)cc1 10449733 LANBXTOUDZTKOE-OAQYLSRUSA-N 462.615 5.292 0 40 JKAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1 12140124 DYYUATRYHWTTSH-SFHVURJKSA-N 495.670 5.504 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1OC 12194786 DRUJEWWUUOPBNQ-CUNXSJBXSA-N 480.992 7.143 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)nc3ccccc23)cc1 12424678 BELZOSBCKGYSRD-UHFFFAOYSA-N 476.627 5.571 0 40 JKAB COc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(Br)cc32)cc1 12485287 XCQDZEMUHJOZJV-UHFFFAOYSA-N 485.179 5.654 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2cc(Cl)ccc2Cl)c1 12588872 BBWNXBZOCGGAMH-UHFFFAOYSA-N 461.436 5.063 0 40 JKAB C[C@@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)c1ccc(F)cc1 12631046 GADKXDRBNQEBEF-OAHLLOKOSA-N 458.480 6.606 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1cccc(C(F)(F)F)c1 12700634 FJPZDLRHOBVYSU-UHFFFAOYSA-N 457.481 5.511 0 40 JKAB Cc1cc(Cl)ccc1OCCCC(=O)N(Cc1ccc(C(=O)NC2CC2)cc1)Cc1ccco1 12790254 DXTNNYCTZCRJGG-UHFFFAOYSA-N 480.992 5.522 0 40 JKAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N[C@H]1CCSc2ccc(F)cc21 12896257 QIWQQHSSCAUZQJ-QFIPXVFZSA-N 487.600 5.064 0 40 JKAB O=c1c2cc(Cl)c(Cl)cc2c(-c2ccc(F)cc2)nn1-c1ccc(OC(F)(F)F)cc1 12958307 IRUGCLIJFBYGSQ-UHFFFAOYSA-N 469.221 6.397 0 40 JKAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1 13042191 CCGGOBUITSVGFM-UHFFFAOYSA-N 499.611 5.088 0 40 JKAB Cc1nc(-c2ccc(CNC(=O)c3cccc(S(=O)(=O)Nc4ccccc4F)c3)s2)cs1 13117561 KDCACDLXMMJCTE-UHFFFAOYSA-N 487.603 5.050 0 40 JKAB CN(C(=O)c1ccccc1SCC(=O)NCC1CCCCC1)C(c1ccccc1)c1ccccc1 13148662 PMEIRXIBXYSDOA-UHFFFAOYSA-N 486.681 6.337 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2)cc1OC 13497916 MROZTZNOYMHWPL-SANMLTNESA-N 478.614 5.141 0 40 JKAB Cc1sc2nc(C(C)C)n3c(SCC(=O)Nc4nc(C(C)(C)C)cs4)nnc3c2c1C 13500022 WCKHCBOZPQDJRW-UHFFFAOYSA-N 474.681 5.564 0 40 JKAB Cc1cccc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 13500263 FZQFPGXYDQWJKN-JOCHJYFZSA-N 464.639 5.039 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500807 WGRFRTCPSXSGNZ-VWLOTQADSA-N 486.664 5.820 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2ccoc2C)c1OC 13512644 JOOVCBFPPXMBAP-AREMUKBSSA-N 490.600 5.438 0 40 JKAB COc1cc(C(=O)OCC(=O)N[C@H](C)CCc2ccccc2)ccc1OCc1ccccc1Cl 13525240 PVEYPHMBNNCEQN-LJQANCHMSA-N 481.976 5.222 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)c4n[nH]c(C)c4[C@@H]3c3ccc(Cl)cc3Cl)c2c1 13550686 HPJHBNIIVHKESP-QFIPXVFZSA-N 455.345 5.303 0 40 JKAB COc1ccc([C@]2(CCNC(=O)N3c4ccccc4Sc4ccccc43)CCOC(C)(C)C2)cc1 13756071 XTTKDZJSKIFSLY-GDLZYMKVSA-N 488.653 6.925 0 40 JKAB CC(C)CCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(Cl)cc2Cl)n(C)c2ccccc12 13942482 LYJALJGQBDTBHS-MHZLTWQESA-N 477.435 7.743 0 40 JKAB Cc1ccc(-c2nn(Cc3c(F)cccc3Cl)c(-c3ccc(C)cc3)c2Br)cc1 13960563 OFUIGNIQEJBWTM-UHFFFAOYSA-N 469.785 7.437 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)N1Cc1cccc2ccccc12 14132420 UXRWGXKVAUGRKR-WGOQTCKBSA-N 485.992 7.309 0 40 JKAB O=C(CN1CCN(C(=O)c2ccccc2SCc2ccsc2)CC1)Nc1ccccc1Cl 14141737 TYOPEUUFQNXJQH-UHFFFAOYSA-N 486.062 5.090 0 40 JKAB CC1CCN(Cc2csc(NC(=O)c3cc(Br)c(Br)s3)n2)CC1 14170392 BMEGRONLXFLGGX-UHFFFAOYSA-N 479.263 5.214 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3n2)cc1 14272670 FUJIYBCSKMDCIO-UHFFFAOYSA-N 450.926 5.269 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)c(F)c1F 14274870 LLJZYFHQSAIAKL-UHFFFAOYSA-N 489.450 5.495 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2C[C@H](C)N(C(=O)c3ccco3)c3ccccc32)cc1 14607257 HLOJMIJUOUAVTF-LVXARBLLSA-N 486.593 5.964 0 40 JKAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)CC(=O)N2 15083375 YLQANJVNMWMTOO-IBGZPJMESA-N 480.355 5.331 0 40 JKAB Cc1ccc([C@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCC(C)CC2)o1 15860501 FNMUZYAMTSVLMD-IBGZPJMESA-N 459.384 5.608 0 40 JKAB COc1ccc2c(c1)c(CC(=O)N1c3ccccc3C[C@H]1C)c(C)n2C(=O)c1ccc(Cl)cc1 15906069 KNBGDXJGOBGOHK-QGZVFWFLSA-N 472.972 5.821 0 40 JKAB Cc1c(CSc2nccn2C)c(C)c(CSc2nccn2C)c(C)c1CSc1nccn1C 15931004 ROTIOUCUDQCKLG-UHFFFAOYSA-N 498.747 5.689 0 40 JKAB O=C(NC[C@H]1CCC[C@H](CNC(=O)NC23CC4CC(CC(C4)C2)C3)C1)NC12CC3CC(CC(C3)C1)C2 16137638 XVLOGMUOGIHPEJ-FBMKDOFISA-N 496.740 5.329 0 40 JKAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1nc2ccc(Cl)cc2s1 16282013 YRNQILNVDGWOSE-UHFFFAOYSA-N 490.604 5.801 0 40 JKAB COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1 16576124 VCCOANSTZFQUCS-DPDSROAVSA-N 484.478 6.731 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccccc4Cl)ccc3o2)cc1 16691969 ZFOBKKQVJARMOU-UHFFFAOYSA-N 481.961 5.439 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(OC(F)F)cc2)N2CCOCC2)c1C 19938404 ZBCQRDQBIOIDIY-FQEVSTJZSA-N 462.518 5.233 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc2ccccc12 20009586 RVILDQFKBMXIHZ-HSZRJFAPSA-N 495.000 5.030 0 40 JKAB O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 20140005 ZMZDKTRCXUUJGV-UHFFFAOYSA-N 462.716 6.911 0 40 JKAB Cc1cc(C)c2c(n1)sc1c(N3CCN(Cc4c(C)ccc5ccccc45)CC3)ncnc12 20358220 XRTBSCDKCAQQQA-UHFFFAOYSA-N 453.615 5.640 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 20490689 RZZJQMQMPGOAON-QHCPKHFHSA-N 456.995 5.111 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2Cl)CC1 20528988 DOJHAMOROSRIFK-UHFFFAOYSA-N 478.818 5.050 0 40 JKAB O=S(=O)(N[C@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1)c1ccc2c(c1)CCCC2 20530535 SRQRIHLRCKAMDJ-HSZRJFAPSA-N 479.989 5.337 0 40 JKAB O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 20533876 ISEVGZYBTMXJMZ-UHFFFAOYSA-N 463.368 5.566 0 40 JKAB Cc1c(C(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)oc2ccc(F)cc12 20674314 SSMSUZOEAOOBLA-UHFFFAOYSA-N 498.514 5.183 0 40 JKAB CCc1cccc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)c1 21117692 UPNXBKCEXCNQBF-UHFFFAOYSA-N 460.477 5.603 0 40 JKAB CC(C)COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c1 21577631 YYZICXZXTCEEBC-UHFFFAOYSA-N 497.595 5.682 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)n2)s1 21903641 HNYUTGYOMURFSX-SNVBAGLBSA-N 470.403 5.221 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)ccc3o2)cc1C 22740237 KTNQZXGOESZGRX-JLHYYAGUSA-N 482.967 7.985 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(Cl)c1 23351951 QTIPSIRLRKSVMG-OLZOCXBDSA-N 450.395 5.031 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3ccc(F)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209290 PRWGLWCVDVOKDY-UHFFFAOYSA-N 482.602 6.206 0 40 JKAB CCN(CC)[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccccc1Cl 28296108 ZORREEMDVWONAS-HXUWFJFHSA-N 476.802 5.570 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Br)cc4)ccc3o2)cc1C 32116359 MMOCYSLXNWINJY-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB O=C(COC(=O)c1cccc(Cl)c1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 32124601 GRGVNPOAMDPBPG-UHFFFAOYSA-N 482.989 5.006 0 40 JKAB O=C(Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccc(-c2cc3ccccc3oc2=O)cc1 32126271 MZRKULYGHBBHSV-UHFFFAOYSA-N 483.549 5.159 0 40 JKAB O=C(Nc1nc(SCc2ccccc2)ns1)c1cc(=O)c2cc(Cl)cc(Cl)c2o1 32593905 LXIMULLJODDDGR-UHFFFAOYSA-N 464.355 5.496 0 40 JKAB CCOP(=O)(OCC)[C@@H](NC(=O)/C=C/c1ccccc1)c1nnc(Nc2ccccc2)s1 32624705 NWNPGPAKBLVEEM-UHPIZROJSA-N 472.507 5.376 0 40 JKAB CCc1ccc(-c2noc(CSc3ccc(-c4ccc(Br)cc4)nn3)n2)cc1 33022046 NKTLETLJZSBUHU-UHFFFAOYSA-N 453.365 5.811 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3C(C)C)n2C)c1 33400889 GEESQRIIGKQVET-UHFFFAOYSA-N 489.439 5.319 0 40 JKAB COc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)c(OC)c1 35042944 DFTIGDOCLFYPAD-JAIQZWGSSA-N 475.353 6.353 0 40 JKAB Cc1ccc(NC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)c(Cl)c1 35399823 QPEWPSANGXBMKM-UHFFFAOYSA-N 474.923 5.139 0 40 JKAB C[C@H](Cn1cnc2c3cc(F)ccc3n(Cc3c(F)cccc3Cl)c2c1=O)c1ccccc1 35400508 BTVUFWJFBCPQRB-MRXNPFEDSA-N 463.915 6.135 0 40 JKAB O=C(COC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)Nc1ccccc1-c1ccccc1 39622568 GHJFEHMTFQMYIN-LOSJGSFVSA-N 482.580 5.231 0 40 JKAB CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1ccccc1Sc1ccc(Br)cn1 40146624 BAJGPPNWDPJFCD-UHFFFAOYSA-N 496.430 5.160 0 40 JKAB Cc1nnc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2ccc(OC(F)(F)F)cc2)s1 44087927 PUKCYERMVIIVGE-UHFFFAOYSA-N 491.520 5.329 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C)cc3C)ccc2Cl)c1 44842027 VHGRIDZELFYMPR-GOSISDBHSA-N 456.995 5.557 0 40 JKAB Cc1cc(-c2cc(C(=O)OCC(=O)c3ccc(N4CCCC4=O)cc3)c3c(C)noc3n2)c(C)s1 45682652 RMDNAYPINGVHGX-UHFFFAOYSA-N 489.553 5.043 0 40 JKAB CCOC(=O)C1CCN([C@H](c2cccnc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 54105783 SQXATYBUFOLKEP-XMMPIXPASA-N 477.630 5.377 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](c2ccccc2)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c1 58158656 WMANKICZALCTRO-MUUNZHRXSA-N 466.585 5.504 0 40 JKAB O=C(Nc1cccc(F)c1)Nc1cccc(Oc2cc([C@@H]3CCCNC3)nc(-c3ccncc3)n2)c1 72341351 WYHOVOSGRHWXJQ-LJQANCHMSA-N 484.535 5.581 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)c4ccccc4)[C@H](c4ccco4)C3=C(O)C2)cc1 100429444 CQSGQIRHQUVHOS-SMSORMJASA-N 490.559 7.152 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 101075238 QUZFCEYKBMIPLK-FSSWDIPSSA-N 487.770 6.006 0 40 JKAB COc1ccc(-c2csc(C3=C(O)CN(c4ccc(OC(F)(F)F)cc4)C3=N)n2)cc1OC 102723496 BVUUCLQLLDCWHS-UHFFFAOYSA-N 477.464 5.492 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc(Br)c2)cc1 102735196 MMGWILSYFVCSPU-GMAHTHKFSA-N 498.218 6.762 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 102834342 BBRXBVOLGWCDDC-ZLAQHTEHSA-N 457.416 5.488 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C/Nc3ccc(SC(F)F)cc3)c3ccccc3C2=O)cc1 103005440 YASLEXZACBSGOU-PXLXIMEGSA-N 494.519 5.818 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103031982 BSUDOZZKUSJKRF-YVTWGWGSSA-N 481.445 5.278 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(C)cc1 106974999 NXKNKKKRSCDBAX-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 141311503 UAPQAVOUTGDJNF-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(NCc2cnc[nH]2)cc1-c1cccc2ccccc12)C(=O)O 167552595 ODTFPKNIFYMEHP-RUZDIDTESA-N 456.546 5.071 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OCC(=O)OC 214796406 LXNANIWCCZWGTO-VXLYETTFSA-N 496.368 5.180 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 222453995 YDKOBYRZSIGSGL-HSZRJFAPSA-N 461.071 5.853 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1)c1ccc2c(c1)CCCC2 223042277 DOJXNLWXNYTDMX-HHHXNRCGSA-N 492.641 5.037 0 40 JKAB CC[C@H](NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223107771 GOPLQFVCUWFXTI-QHCPKHFHSA-N 463.043 5.033 0 40 JKAB CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223119478 WKHJZJKFUGPLQM-XMMPIXPASA-N 455.385 5.270 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1 223166930 JWGRSNIRBKLFDH-NDEPHWFRSA-N 472.629 5.273 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223288703 HCFXSIZYJALXBT-QFQXNSOFSA-N 463.021 5.437 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 223291339 BJQIGGDHJTYINF-SVEHJYQDSA-N 486.656 5.709 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 223325878 SWGBGUWWONFKQW-HXUWFJFHSA-N 465.421 5.223 0 40 JKAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223423917 SZICXRUNDFLVOR-HHHXNRCGSA-N 463.021 5.815 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1C 223447489 NJAWDBYVDFVSIK-UYAOXDASSA-N 497.488 5.338 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 223483090 YXLCUQUYJBGPIT-UFHPHHKVSA-N 456.630 5.401 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1c1ccc(N2CCOCC2)cc1 223942232 HPASSZGQJYJCBW-SVBPBHIXSA-N 487.673 5.402 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1C 224144253 OYSUHFKGUXNTRX-MUUNZHRXSA-N 486.656 5.465 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCOc3ccc(C)c(Cl)c3)c2)cc1 224163012 XQCAUXWZKUTZBW-UHFFFAOYSA-N 493.412 5.220 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 224198858 GQPYUMJJIXSXRA-JOCHJYFZSA-N 477.432 5.547 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)c1 224293816 PWPJMXWCAMZFQH-RPBOFIJWSA-N 477.008 6.459 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224378972 MFTPUFJRYDKBFM-LOYHVIPDSA-N 488.660 7.326 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 224388051 NZEWVZRPOYBFJC-HNNXBMFYSA-N 487.880 5.928 0 40 JKAB COc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1COC(C)C 224429236 QCVORYIEDURKJU-UHFFFAOYSA-N 458.602 5.168 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1-c1cccnc1 224457495 KJRQPTJDHOWFCG-DNQXCXABSA-N 460.006 5.715 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 224506734 MITGYLBSURRJLA-NRFANRHFSA-N 465.421 5.241 0 40 JKAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCSCc1ccc(Cl)c(Cl)c1 224602629 FGSLKNOMLDCXDK-JOCHJYFZSA-N 452.447 6.079 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224706156 DSNSIOXEYZATPG-HSZRJFAPSA-N 466.691 5.711 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccn3C(C)C)cc2)cc1 224746573 YQSSUSIYDBYYGS-SXOMAYOGSA-N 484.625 6.442 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1C 224806466 VBMXRZHSPPYGSW-SSEXGKCCSA-N 498.667 5.690 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224822825 JWNJMZNBTFOBQK-UHFFFAOYSA-N 472.994 5.120 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 224873682 ZQNYBTMPAMNKKE-QFIPXVFZSA-N 483.867 6.159 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224896894 RHZDIYXVTYECJH-HHHXNRCGSA-N 477.048 5.664 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)ccc1F 224909807 CQMGCANSNZYQAL-DNQXCXABSA-N 496.032 7.104 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 224920013 TUTBOUYPPSPEFD-MHZLTWQESA-N 493.047 5.664 0 40 JKAB CCCOc1ccccc1CCCNC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1 224922969 RRURHHAFIWVIFU-CLCOLTQESA-N 462.615 5.365 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1Cl 224973362 JKRLHMNSARRZSR-DHIUTWEWSA-N 453.011 5.837 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 225029284 LABLZNQULWHTAB-FGZHOGPDSA-N 467.978 5.608 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)cc1C 225152285 WKNTUPRNOQILRI-UIOOFZCWSA-N 473.646 5.669 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1C 225168404 SZAKBUJDTBOUHP-RRPNLBNLSA-N 496.640 5.160 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 225289755 IJXYFZQIOJYPPL-NDEPHWFRSA-N 488.697 5.952 0 40 JKAB Cc1cccc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225291346 CMYMBUSDBQGIGC-PMERELPUSA-N 482.668 5.935 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1C 225312974 XFVRPGUAPVIRSJ-NDEPHWFRSA-N 486.656 5.547 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 225360806 KZIJSHQRYIBRGK-NRFANRHFSA-N 451.394 5.014 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)cc1 225575440 ZVPDRCZTTRQDPP-SXOMAYOGSA-N 487.673 5.698 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)S(C)(=O)=O)c1 225652588 ZWNVNQYGZBMNAV-UHFFFAOYSA-N 460.958 5.314 0 40 JKAB CCSc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225746857 JZAKMLIMVRXRES-UHFFFAOYSA-N 456.614 5.024 0 40 JKAB O=C(N[C@H]1CC2(CCCCC2)Oc2ccccc21)c1cccc(OCc2ccccc2Cl)c1 225776599 OOUCQHVYDAZNFQ-VWLOTQADSA-N 461.989 6.876 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1)S(C)(=O)=O 225858847 FBCOBUZPPISKED-UHFFFAOYSA-N 476.520 5.541 0 40 JKAB O=C(O)c1cc(NC(=S)Nc2cccc(Cl)c2)cc(NC(=S)Nc2cccc(Cl)c2)c1 226346019 FIKAOHOCXMEJLQ-UHFFFAOYSA-N 491.425 6.309 0 40 JKAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)C2(c3ccccc3F)CCCC2)c1 257284360 PCJJNQQZCVLCPF-QHCPKHFHSA-N 460.553 5.049 0 40 JKAB O=C(C[C@H]1CN(C(=O)c2cc3ccccc3[nH]2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1 257293028 QNWFAEYGOLHURQ-CPJSRVTESA-N 480.008 5.134 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3ccccc32)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408551371 KLSHOGSSSBKZNW-YVLHZVERSA-N 469.324 5.512 0 40 JKAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 408561834 VUQBCVYSEKBNRE-UHFFFAOYSA-N 496.532 5.246 0 40 JKAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc3c(c2)c2ccccc2n3CC)ccc1OCC 408586622 PHLHCRSDUWWMAU-UHFFFAOYSA-N 481.574 5.582 0 40 JKAB COc1cc(CNc2ccc(Br)cc2C)ccc1OCc1cccc2ccccc12 408614084 YEIGYFURYGVNFZ-UHFFFAOYSA-N 462.387 7.110 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3ccc(F)cc3)c(OCC)c2)C(=O)O)n[nH]1 408631863 MJNFZVHCZLKJGH-MOSHPQCFSA-N 457.527 5.092 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1C 408645898 MLTKITMBXBUARL-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)cc1 408688990 XJDNYYIIPWSAAX-JOCHJYFZSA-N 467.801 6.743 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Br)cc2)n1 408700156 ZDHAJBDBABMJJN-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB O=C1c2ccccc2C(=O)N1CCN(C(=O)Nc1cccc(Cl)c1)c1cccc2ccccc12 408723840 TYRWPTBLWJIGCO-UHFFFAOYSA-N 469.928 5.828 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)c(C)c4)sc3c2)cc1 408749679 IOAFRDIWZXUIHB-UHFFFAOYSA-N 461.612 6.205 0 40 JKAB Cc1cc(Br)c(NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1C 408977375 DBANBVIXKDHUNV-OAQYLSRUSA-N 451.364 5.566 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccc(C)cc1 409005839 WUTPOEMREVILRP-BKUYFWCQSA-N 491.927 5.619 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409009229 CFNVEVZVDRWYHW-BXUJETTOSA-N 474.966 5.201 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C1=O 409015718 RXZNHDUMTAUWHM-NSMHLIOHSA-N 486.420 7.560 0 40 JKAB CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)NC1=S 409087395 TZVDXTPWWRMNJO-YVLHZVERSA-N 455.794 5.693 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 409121526 XPPYGFKXVGDENN-UHFFFAOYSA-N 471.022 5.607 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)sc2c1CCCC2 409128512 PCQWFCKINDLCGN-UHFFFAOYSA-N 472.031 6.612 0 40 JKAB O=C(CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F 409173038 KUMWMEOTRIWPLJ-XMMPIXPASA-N 489.877 6.245 0 40 JKAB COC(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)c1 409182702 NXIFJTLKGPOEGC-HNJSHPOXSA-N 466.581 6.330 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1Br 409235392 PBGPOZKTCZCQPN-LICLKQGHSA-N 495.782 5.176 0 40 JKAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)C1=O 409331513 NLNDGPFKFOUYPQ-OEAKJJBVSA-N 460.555 5.647 0 40 JKAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCc1ccc(Cl)cc1Cl 409343414 HHSPOQFVNQFUDO-UHFFFAOYSA-N 455.798 5.481 0 40 JKAB CC(C)COc1ccc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)cc1 643567205 UYFZJYFQHBIDMQ-URLMMPGGSA-N 497.683 6.213 0 40 JKAB Cc1nc(C)c(CC(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3CCC(C)C)s1 643567326 CGMGMOQRXSIFRY-PKTZIBPZSA-N 454.684 5.026 0 40 JKAB CC(C)c1ccc2c(c1)NC(=O)C[C@@H]1CCN(C(=O)Nc3cccc(Cl)c3)C[C@@H]1CCO2 1534646918 WHJXDRPJKIBZDX-OALUTQOASA-N 455.986 5.745 0 40 JKAB COc1ccc(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc3c2Cl)cc1 848620 HUXUZXVQAAFUBE-UHFFFAOYSA-N 474.870 5.316 0 40 JKAB COc1cc2cc(CN(C(=S)Nc3ccc(F)cc3)C3CCCCC3)c(=O)[nH]c2cc1OC 895358 RDHYHPHOYIVEDH-UHFFFAOYSA-N 469.582 5.216 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccccc1Br 907414 DDSUYWFJXFDCCY-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1 1320632 RTQXEZHLLWDKOB-DEOSSOPVSA-N 456.325 5.009 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1335616 BFXXYXMWHMPTIX-UHFFFAOYSA-N 491.975 5.823 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccn1)N(C(=O)Cc1cccs1)c1ccccc1Cl 1336214 VHJXRFWDXXUCRA-XMMPIXPASA-N 468.022 5.562 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 1375174 VFMNDLNMKPQCOR-VWLOTQADSA-N 474.609 5.059 0 40 JKAB CCOC(=O)CSc1nc2c(c(=O)n1CCc1ccccc1)[C@](C)(CC)Cc1ccccc1-2 1407717 YMINLOOQAVKFHL-HHHXNRCGSA-N 462.615 5.032 0 40 JKAB O=C(C[C@@H]1C(=O)N(C2CC2)C(=S)N1CCc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1 1441804 MMXDZOHQNNGYFD-LJQANCHMSA-N 496.847 5.178 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 1746577 HUUKGIUXSBGGMB-UHFFFAOYSA-N 490.239 7.145 0 40 JKAB O=c1c(Oc2ccc3ccccc3c2)coc2cc(OCc3ccc(Br)cc3)ccc12 1772383 NEKITFGXVOEAOG-UHFFFAOYSA-N 473.322 7.080 0 40 JKAB COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1COc1cc(C)c(Cl)cc1C(C)C 1825161 OCPXRXSUTGWHTL-MUUNZHRXSA-N 475.032 7.076 0 40 JKAB biogenic O=C(N[C@H](c1ccccc1)c1ccccc1Br)C(O)(c1ccccc1)c1ccccc1 1889360 RUHSVRBPBPBGSD-RUZDIDTESA-N 472.382 5.591 0 40 JKAB O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1Cl)c1ccccc1Br 1994239 XERIEPQUKTUHDA-UHFFFAOYSA-N 493.582 6.348 0 40 JKAB O=C1C(Nc2ccc(Cl)cc2)=C[C@H](c2ccc(Br)cc2)N1c1ccc(Cl)cc1 2061306 WCEJIXJTDXVYDJ-OAQYLSRUSA-N 474.185 6.840 0 40 JKAB O=C(c1ccccc1)c1nc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 2062725 TUJGRCQJYMVDFR-UHFFFAOYSA-N 487.602 8.981 0 40 JKAB CCOc1cc(/C=C2/N=C(c3cc(F)c(F)cc3Cl)OC2=O)ccc1OCc1ccccc1C 2081759 YKNRTCALBLCBKX-LSHDLFTRSA-N 483.898 6.249 0 40 JKAB CCOc1ccc(NC[C@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3cc(C)cc(C)c32)cc1 2083430 DWBXNJQJRUHQAG-NDEPHWFRSA-N 490.647 7.464 0 40 JKAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c12 2095708 YBSQHOZNLJXYKR-NRFANRHFSA-N 479.573 5.485 0 40 JKAB biogenic CCCCCCCCOc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC 2152070 PMFGUSIDXULIJE-RDGATRHJSA-N 450.579 5.604 0 40 JKAB biogenic CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C)(C)OC3 2183443 CQTJCBIPBMLQNN-UHFFFAOYSA-N 486.659 5.432 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(F)cc3)cc12 2184833 RMZRFYFVMJLFMW-UHFFFAOYSA-N 481.501 5.093 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1 2202224 JBTDIKGHDFRZBQ-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2cccc(Cl)c2)S1 2207231 RWLIYSSOAHBGIK-QFIPXVFZSA-N 474.007 5.455 0 40 JKAB COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2F)cc1COc1ccccc1F 2276048 MIVUQMFLDNEWBI-MHZLTWQESA-N 472.491 6.324 0 40 JKAB Cc1cccc(-n2c(SCc3ccccc3)nc3ccc(I)cc3c2=O)c1 2366770 FSJSAMQSHMPRBH-UHFFFAOYSA-N 484.362 5.591 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1 2452190 KFFTUYJMDCJXNA-UHFFFAOYSA-N 497.451 6.843 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1 2652500 SZBVOXWWHSTKMN-UHFFFAOYSA-N 468.578 5.725 0 40 JKAB CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1nc(-c2ccccc2Cl)cs1 2652545 OAGMAQCTRVREEO-GOSISDBHSA-N 488.362 7.211 0 40 JKAB O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CC=C(c2ccccc2)CC1 2972120 PCXLJBSBIOFTAZ-UHFFFAOYSA-N 459.615 5.181 0 40 JKAB CCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccccc4)cc3C2=O)cc1 3195780 XKYSINNKUFNQIW-UHFFFAOYSA-N 457.482 5.053 0 40 JKAB biogenic O=C(Cc1ccc(Br)cc1)OCC(=O)N1c2ccccc2Sc2ccccc21 3234290 ZGXIYBDFSOEMTP-UHFFFAOYSA-N 454.345 5.364 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1oc2ccc(OC)cc2c1C)c1ccccc1 3291534 RQMZLSKUVOFUDY-VWLOTQADSA-N 459.498 5.685 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)cc1N 3326227 NWTRYNRGLHVCIG-ZDUSSCGKSA-N 472.950 5.011 0 40 JKAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 3379161 HCOVKZRKBHNGKD-UHFFFAOYSA-N 454.558 6.102 0 40 JKAB Cc1ccc(C)c(OCCSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c1 3434004 UQQBHJIJRPJXJC-UHFFFAOYSA-N 459.571 5.510 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)cc1 3667022 NJZYLRPUSQCZLM-UHFFFAOYSA-N 493.629 6.716 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C=C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 4293049 RHWCHIRIOBZLHF-VYPKCPFRSA-N 488.665 5.484 0 40 JKAB CCCc1nc2ccc(NC(=O)NCC)cc2c(=O)n1Cc1ccc(-c2ccccc2Cl)cc1 6510957 WYWDUMQZCWLCHT-UHFFFAOYSA-N 474.992 5.859 0 40 JKAB CCC(=O)Oc1c(Br)cc(Cl)cc1/C=C/c1ccc2cccc(OC(=O)CC)c2n1 8397710 YJKZFSOMPPKHDM-PKNBQFBNSA-N 488.765 6.452 0 40 JKAB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)c(Br)cc1OCC(=O)O 8444155 XPCNPNMAMZQASS-HSZRJFAPSA-N 497.345 5.082 0 40 JKAB CCc1ccc(-c2noc(CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)n2)cc1 8733737 KVJOHISSBIJBEJ-HXUWFJFHSA-N 465.554 5.168 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2 8761572 ZHSNJMOZTAVNHP-UHFFFAOYSA-N 484.459 5.052 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=S)NCCNc1cccc2ccccc12 8781444 CUQHRRLZWZVQLJ-UHFFFAOYSA-N 485.453 5.845 0 40 JKAB Cc1ccc(S(=O)(=O)n2ccc(-c3ccc(OCc4ccc(Cl)cc4Cl)cc3)n2)cc1 8782084 DRPJAMYUSYHFER-UHFFFAOYSA-N 473.381 5.981 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)CN(Cc4ccc(C)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789117 IXNGRIJRBZOWBY-FKAPRUDGSA-N 477.608 5.270 0 40 JKAB biogenic Cc1sc2nc([C@H](C)Sc3nnc(-c4cccs4)n3-c3ccccc3)[nH]c(=O)c2c1C 8826282 PMKFITDCBODYAA-AWEZNQCLSA-N 465.629 5.764 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)COc1ccc2ccccc2c1 8832189 GZEVBZOJFOTDLB-UHFFFAOYSA-N 450.542 6.023 0 40 JKAB CCOc1ccc([C@@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)cc1 8845560 XDFMTYBICMWLNX-MUUNZHRXSA-N 497.595 5.594 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](CC3CCCCC3)N1C(SC/C=C/c1ccccc1)=N2 8925855 QDNFGSIFNAPOKT-VTJDKEBTSA-N 489.641 6.079 0 40 JKAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@H](c2ccc(C(C)C)cc2)N(Cc2cccnc2)C3=O)c1 9124246 HBRLIIZIUTZUNL-SANMLTNESA-N 452.558 5.663 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1 9160999 SLURXALAJBSMMS-SANMLTNESA-N 468.553 6.124 0 40 JKAB O=C(Nc1ccccc1N1CCCC1)c1ccccc1SCC(=O)N1CCc2ccccc21 9224198 HVSLVMFEBUSLGW-UHFFFAOYSA-N 457.599 5.221 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3 9234007 YFBAQTGSOGEDLC-UHFFFAOYSA-N 463.990 5.604 0 40 JKAB COc1cc(/C=C/[C@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1cccc(Cl)c1 9238026 ANWOUESZPZWQTI-SYJLOCQFSA-N 489.015 5.873 0 40 JKAB COc1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 9281193 CYUVJUMRWHEBGI-NZQKXSOJSA-N 469.766 6.353 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1cccnc1 9336202 RHLOLWASVFXVSM-OALUTQOASA-N 455.587 5.096 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)NCc4ccccc4)ncnc3c2c2c1CCCC2 9397189 YAUBLDFQSJFYDF-UHFFFAOYSA-N 476.671 5.725 0 40 JKAB Cc1cccc(CSc2nnc(Cn3c(=O)sc4ccccc43)n2CCc2ccccc2)c1 9413340 WRCQKNQAEOPMJQ-UHFFFAOYSA-N 472.639 5.546 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3cccc(C)c3)s2)n1 9431849 OKHGDQXCYIKCEI-UHFFFAOYSA-N 452.030 5.337 0 40 JKAB COc1ccc(OCC(=O)Nc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)cs2)cc1 9464567 FOAQXYPLPBBLPT-UHFFFAOYSA-N 459.527 5.089 0 40 JKAB C[C@@H](Sc1ncnc2scc(-c3ccccc3)c12)C(=O)Nc1ccc(N2CCOCC2)cc1 9511969 LMASQMXMCJPFHH-QGZVFWFLSA-N 476.627 5.314 0 40 JKAB Cc1c(C(=O)c2ccc(Cl)cc2)oc2cc(NC(=O)c3ccccc3Br)ccc12 9659939 MMYHAXRGXGQPJA-UHFFFAOYSA-N 468.734 6.640 0 40 JKAB biogenic C[C@@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9727358 UEGGRBWUCVENFN-SNVBAGLBSA-N 479.559 5.264 0 40 JKAB CCC(=O)N(c1nnc(SCC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)s1)C1CC1 9831868 IHCPOGMZAIRIFP-MRXNPFEDSA-N 466.632 5.080 0 40 JKAB O=S(=O)(c1ccc2ccccc2c1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1 9872181 CSDALZPBILTRGD-UHFFFAOYSA-N 467.978 5.677 0 40 JKAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 9913380 YYYSPZIKRWRKBY-QFIPXVFZSA-N 492.373 5.650 0 40 JKAB CC[C@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2c(C)cccc12)C(=O)c1ccccc1 9933845 HMPRBDLBZJZXSO-DEOSSOPVSA-N 488.381 6.791 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@H](C)CCCC(C)C)nnc2-c2ccncc2)cc1 10249872 SCSCGQNOMPGUIU-LJQANCHMSA-N 467.639 5.151 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(OC(C)C)cc3)cc2)S(C)(=O)=O)c1 10338791 LDQIOTKXJQJJIC-UHFFFAOYSA-N 452.576 5.001 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(-c4ccncc4)n3-c3ccccc3)cs2)cc1OC 11308981 FBGQUTAKTFYTSW-UHFFFAOYSA-N 487.610 5.762 0 40 JKAB CC[C@@H](C(=O)Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)c1ccccc1 11855321 ZGJPCZJSQPYDPZ-HXUWFJFHSA-N 481.581 5.483 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccc(OC)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 12124338 WXTWOWUTTPBKTO-IAPPQJPRSA-N 458.558 6.125 0 40 JKAB CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nc3ccccc3s2)c(C(=O)OCC)c1C 12139832 GJDYSNZLXNHNGT-GFCCVEGCSA-N 478.617 5.139 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12)c1ccc(-c2ccccc2)cc1 12140431 IACMPHZTNJHGQA-UHFFFAOYSA-N 476.488 6.333 0 40 JKAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2sc(C)c(C)c2-c2nc3ccccc3s2)cc1 12361219 QPMJSOLHTXXDNL-UHFFFAOYSA-N 470.641 5.753 0 40 JKAB CCOc1ccc(N[C@H](C)C(=O)Nc2ccc(Br)cc2Br)cc1OC 12557505 WBXSTEFSRCABOE-LLVKDONJSA-N 472.177 5.058 0 40 JKAB O=C(NCc1ccncc1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 12557771 LJFCGZJUVIIBLM-UHFFFAOYSA-N 492.000 5.061 0 40 JKAB O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2 12682349 KWEZPXOKVMNOMW-DOEIMJQGSA-N 454.979 5.273 0 40 JKAB Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2 12858794 IZOIQFFEBHOSCY-UHFFFAOYSA-N 475.683 6.691 0 40 JKAB Cc1ccccc1-c1noc(CSCC(=O)Nc2ccc(Br)cc2Br)n1 12868493 MJFLXTNRGRJFIG-UHFFFAOYSA-N 497.212 5.442 0 40 JKAB Cc1ncc(-c2ccc(NC(=O)[C@@H](CC(C)C)NC(=O)c3ccc(Cl)cc3Cl)cc2)o1 12922299 XFKXWAGSJPLBJW-HXUWFJFHSA-N 460.361 5.740 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13032076 LZIBZHZJJOXROX-XMMPIXPASA-N 493.995 5.065 0 40 JKAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)Nc1cccnc1Cl 13059247 FRNJIQUDJFSRNZ-OUKQBFOZSA-N 498.926 5.529 0 40 JKAB CCc1ccc(C(=O)Cn2cnc3scc(-c4ccc(Br)cc4)c3c2=O)cc1 13133888 CDZXPSPKGJTLDB-UHFFFAOYSA-N 453.361 5.333 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCc3cc(=O)oc4c(C)c(C)ccc34)c2n1 13148828 NATBBJKIZLOKEB-UHFFFAOYSA-N 472.324 5.695 0 40 JKAB Cc1cc(C(=O)CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)c(C)n1CC(F)(F)F 13163734 AOISFPLOZDZLAH-UHFFFAOYSA-N 483.562 5.669 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 13498311 JZBHGIBLHKUEOU-RUZDIDTESA-N 450.579 5.571 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1 13498344 HGAFZBVTARRAAM-SANMLTNESA-N 462.615 5.128 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500306 KGJSYRNSIQEUQF-NDEPHWFRSA-N 492.627 5.271 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(F)c2)c(OC)c1 13502214 CRSKGFXNACAPLA-SANMLTNESA-N 491.563 5.075 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2Cc2ccco2)c1 13803823 VMTNXPQBWYCVEO-UHFFFAOYSA-N 481.577 6.237 0 40 JKAB Cc1cccc(-c2nnc([C@@H](C)Sc3nnc(Cc4ccccc4)n3-c3ccccc3)o2)c1 14153343 XPNARSAZUHAMBH-LJQANCHMSA-N 453.571 6.070 0 40 JKAB COc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)ccc1OCc1ccc(Cl)cc1 14161604 OHSMUOICQOUANU-UHFFFAOYSA-N 450.922 5.307 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3o2)c1 14270875 IJNUDFKQRAIJDT-UHFFFAOYSA-N 451.551 6.392 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc(Cl)cc1Cl 15225612 ZOEPMTFRVAUQPN-UHFFFAOYSA-N 456.354 5.423 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(N2CCCC2=O)cc1)Nc1ccc(/N=N/c2ccccc2)cc1 15513014 XQWSVJPNDJRMFZ-BDLGZOMNSA-N 468.513 5.424 0 40 JKAB Cc1ccccc1CSc1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1 15987451 YPUZCVOFQSRESW-OAQYLSRUSA-N 464.591 5.960 0 40 JKAB Fc1ccccc1COc1ccc(Br)cc1CNCCc1c[nH]c2ccccc12 16449987 NJUBPIXZGJAFHM-UHFFFAOYSA-N 453.355 5.981 0 40 JKAB O=C(NCCC(c1ccccc1)c1ccccc1)C(=O)NCCC(c1ccccc1)c1ccccc1 16477345 ZAZPTVXVFDSBSG-UHFFFAOYSA-N 476.620 5.663 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)ccc3o2)cc1 16691973 AKCZSBLYJRBKLS-UHFFFAOYSA-N 465.962 5.603 0 40 JKAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(C(C)C)cc3)c12 16993173 VRKJVMCOXUKFED-IBGZPJMESA-N 494.642 5.204 0 40 JKAB COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 17042032 PNOBRSZVHGHIMK-AREMUKBSSA-N 481.556 5.102 0 40 JKAB O=C(Cn1cc(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c2ccccc21)N1CCCCCC1 17200898 JOMGPXSIHUXUDV-UHFFFAOYSA-N 478.536 5.037 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 19823411 RSUDAWFAFFPLPG-UHFFFAOYSA-N 493.592 5.639 0 40 JKAB Clc1ccc([C@H](c2nnnn2C2CCCC2)N(Cc2ccccc2)Cc2cccs2)cc1 20098739 RQBLOCWUHIMPPL-XMMPIXPASA-N 464.038 6.295 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2cccc(C(F)(F)F)c2)cc1 20235896 NXQYEVMZZMTOSU-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3)nc2c1 20353351 LWEBXBGIYJVFIR-GPGPQOAVSA-N 497.664 7.658 0 40 JKAB CC(C)(C)c1ccc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1 20479764 DNINNVOTBULGEV-UHFFFAOYSA-N 466.625 5.998 0 40 JKAB biogenic Cc1ccc([C@@H](NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc2)cc1 20484818 TWRNWRSVCIWODE-CYFREDJKSA-N 471.022 5.017 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(N4CCCCC4)cc3)c2)cc1 20487902 RVBFCLVNIYONGA-UHFFFAOYSA-N 455.602 6.479 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)c2nonc12)c1cc(-c2ccccc2Cl)nc2ccccc12 20533872 ZFYODHPMISCCGN-UHFFFAOYSA-N 485.931 5.180 0 40 JKAB Cc1cccc(-c2nc(CSc3nc4c(oc5ccccc54)c(=O)n3C3CCCC3)c(C)o2)c1 21657965 RMUKPVJGMHFODB-UHFFFAOYSA-N 471.582 6.822 0 40 JKAB CC(C)CCn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nc2c(oc3ccccc32)c1=O 21658262 DMJDYTKFENRECY-UHFFFAOYSA-N 480.977 6.185 0 40 JKAB COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCc1ccccc1F 22110717 FZQZVXRDTXBHJJ-UHFFFAOYSA-N 466.538 5.087 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 22427926 GNXIWYCNCCREPO-AREMUKBSSA-N 480.630 5.103 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N[C@@H](C)c4cc(C)c(C)cc4C)cc3C[C@@H]2C)cc1 22606136 HCVZGCZQKARIQY-VXKWHMMOSA-N 476.642 5.551 0 40 JKAB CN(Cc1ccccc1C(F)(F)F)C(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1 24993633 YOMPYKROUVIOCF-QFIPXVFZSA-N 474.910 5.879 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(Cl)cc3)CC2=O)cc1 27792764 AFZXHDSNYZBLBH-FQEVSTJZSA-N 459.977 5.852 0 40 JKAB Cc1ccc(C(=O)N[C@H](N(CC2CCCCC2)CC2CCCCC2)C(Cl)(Cl)Cl)cc1 27987761 TWQHULVSWVZJIH-HSZRJFAPSA-N 473.916 6.884 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2C)c1 28047554 LTIHQPHEDCXZJW-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 28066360 VNUOXKWLIPTHOT-RPBOFIJWSA-N 498.608 5.182 0 40 JKAB O=C(Nc1cccc(CN2CCCC2=O)c1)c1ccc(CSc2ccc(Cl)cc2)cc1 29290405 QGEYUZHHSUNXHI-UHFFFAOYSA-N 450.991 6.007 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)cc1 30752142 UNQBQRKIBWYCLS-UHFFFAOYSA-N 477.413 6.344 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccc2ccccc12 32116563 ZDYNERIVRNYWPD-UHFFFAOYSA-N 459.299 6.368 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1cccc(Cl)c1 32204009 JFRNKSFXXKFEDZ-UHFFFAOYSA-N 476.772 6.582 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)c2ccccc2OCc2ccccc2Br)cc1 32707948 XTWQZQQUZCUBCL-UHFFFAOYSA-N 484.346 5.222 0 40 JKAB Cc1sc2ncn(CC(=O)N(Cc3ccco3)C3=CCCCC3)c(=O)c2c1-c1ccccc1 32736466 MJOJNGIQOIAQOV-UHFFFAOYSA-N 459.571 5.513 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccco4)sc3c2)c(Cl)c1 33320706 QXVXFXCBZYQAHK-UHFFFAOYSA-N 487.006 5.904 0 40 JKAB Cc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)O[C@H](C)C(=O)NC2CCCC2)cc1 33739654 HQNBAHBCRYPQQY-JUJXNAJKSA-N 454.570 5.634 0 40 JKAB O=C1N/C(=N\c2ccccc2C(F)(F)F)S/C1=C/c1ccc(OCc2ccccc2Cl)cc1 35645199 JSEDNWIJFZUJHV-FYJGNVAPSA-N 488.918 6.829 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2C(F)(F)F)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 35646719 MEOLAMUBGMBZAU-ZDLGFXPLSA-N 493.850 6.419 0 40 JKAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1cc(C2CC2)nc2onc(C)c12 40024925 BIXMEKLFOYXGEG-UHFFFAOYSA-N 461.349 5.206 0 40 JKAB CC(=O)Nc1cccc(-n2cnnc2S[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)c1 40066744 RXEJSJHQEWODSK-RUZDIDTESA-N 456.571 5.559 0 40 JKAB CCc1cccc2c(C3CCN(C(=O)CCn4c(-c5ccc(C)cc5)n[nH]c4=S)CC3)c[nH]c12 40157599 PYWYQBUTBNODSW-UHFFFAOYSA-N 473.646 5.756 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)cc2C)cc1 44849932 QSMDUQDGFWYNSN-MUUNZHRXSA-N 484.621 5.932 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(C)cc3C)nccn2n1 46005361 HQWYFSHMEBTLSQ-UHFFFAOYSA-N 460.603 5.923 0 40 JKAB COc1ccc([C@H](NCc2nc(O)c3cc(Br)cc(Br)c3n2)C(C)C)cc1 49590084 SQLBOMXNHFKDAM-GOSISDBHSA-N 495.215 5.356 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H]1C[C@H](C)N(C(=O)Cc2csc(-c3ccsc3)n2)c2ccccc21 58161509 JQMBJPNHDIYCRV-GQIGUUNPSA-N 453.633 5.238 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccccc2Cl)c2ccccc23)cc1C 67341346 DVNHMAYTEIKFKM-UHFFFAOYSA-N 463.950 5.124 0 40 JKAB O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)[C@H]1CCCN(Cc2cccnc2)C1 69653696 DLHFYUFBZLQSKR-KRWDZBQOSA-N 461.418 5.286 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1sc2cc(Cl)ccc2c1Cl 72229904 INIAFXUPVCAZLW-HXUWFJFHSA-N 462.785 7.196 0 40 JKAB O=C(c1ccc(S(=O)(=O)O)cc1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 95481742 BVNCVADDZKIAMF-XQEAGORVSA-N 472.566 5.370 0 40 JKAB O=C(NOCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1)c1ccccc1 95947485 HBCNRPSACIRPHR-XECPOGQRSA-N 465.553 5.171 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2ccc(OCc3ccccn3)cc2)S1 96117164 UFQMHRUCSVCBSM-SIKLNZKXSA-N 464.591 5.167 0 40 JKAB O=C1C[C@H](c2ccc(Cl)cc2Cl)c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc23)O1 96222255 MNUDQQPDKQRLFR-QGZVFWFLSA-N 453.277 5.913 0 40 JKAB biogenic Brc1cc2c(cc1Br)[C@@H]1O[C@@H]2[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]21 101016312 NMTADBHECJTOGJ-RDRKRMAOSA-N 480.199 6.861 0 40 JKAB O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(F)cc1 101017865 ROZWSZSAKLHHIJ-NRFANRHFSA-N 480.330 6.032 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(Cl)c1OCc1ccccc1Cl 107043294 OEGAJUXRZYZJJC-UHFFFAOYSA-N 454.756 7.376 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1sc2cc(Cl)ccc2c1Cl 108938617 OJZNXAQTWZQTHV-UHFFFAOYSA-N 450.416 5.935 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 214256436 QMLGXFUSJRVVSY-ZVHZXABRSA-N 497.975 6.693 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 222508088 YVNOIMGPWMWVMF-OAQYLSRUSA-N 467.462 5.559 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222672416 OSDSYXADXHPAIK-SANMLTNESA-N 479.020 5.131 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 222851565 PTQIMWHKYGPUQP-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)cc1 222973589 FDQSFCFVAIYTFS-UHFFFAOYSA-N 493.006 5.622 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223025380 KKNMMFXPXDIUOE-MHZLTWQESA-N 476.642 5.337 0 40 JKAB CC(C)OCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223068840 IMBRWWCJUFMRDY-GDLZYMKVSA-N 486.656 5.191 0 40 JKAB CC[C@H](NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1)c1ccc2c(c1)CCCC2 223139231 GNVZAWYTTXCMKH-NRFANRHFSA-N 460.665 5.311 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 223241587 OUNUYAHGJCVXPO-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1C 223409472 BAXKHDDMZVHMLW-SANMLTNESA-N 478.633 5.144 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 223494469 ONAABXFFLHNKOR-HXUWFJFHSA-N 453.385 5.397 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 223646993 XQTLXQYHNSARFI-AJTFRIOCSA-N 493.047 5.582 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 223835102 NZEHKUNDUPHLIJ-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 223838545 PCEVOLOCXFMVJN-QHCPKHFHSA-N 463.449 5.958 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)c1 223876577 KKAFOMIFDYDCKJ-DHIUTWEWSA-N 491.956 5.576 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1C 223938076 OEUBFBFZZSPYLL-SFHVURJKSA-N 477.432 5.465 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)oc3ccccc34)ccc2C)cc1 223944422 LDANZNIBVNXYHD-UHFFFAOYSA-N 470.550 6.256 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224115073 RTBILCUBTSTLFY-QHCPKHFHSA-N 459.055 5.688 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 224216440 RVNLRVGKMIOVSV-ZEQRLZLVSA-N 480.420 7.134 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224446210 NGNVPECYBCFCFS-XZOQPEGZSA-N 459.502 5.356 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 224523319 KNNPHWGGPSTFNL-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 224545176 OMWMGDJDGGHBFU-UHFFFAOYSA-N 453.369 6.744 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)(C)C 224601384 IYTFMUQLPNBHLX-RUZDIDTESA-N 480.649 5.238 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1COc1cccc2ccccc12 224633315 KWBBRKRXQWWSFG-UHFFFAOYSA-N 455.510 5.856 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 224645197 ONMIMGCVHHWKOY-MRXNPFEDSA-N 497.463 5.842 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 224740705 WMIPWWSUTXUOIG-QFIPXVFZSA-N 465.034 5.292 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)ccc1Cl 224786013 CBRCGZGHOLVXSU-HHHXNRCGSA-N 493.047 5.500 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1 224802119 HYCCEPUCBHILGJ-KRWDZBQOSA-N 495.845 5.042 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccccc2)o1 224880263 OLJQXJPLURXMPI-GOTSBHOMSA-N 480.014 6.362 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224909414 DOMULIJZJAETRQ-JOCHJYFZSA-N 465.421 5.124 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 224935294 USOBQEWYHITROD-QGZVFWFLSA-N 481.420 5.105 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225125939 ROTDRILQWZVAMP-LJAQVGFWSA-N 484.640 5.245 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 225341115 SJQMSJNEALJGAO-HHHXNRCGSA-N 460.593 5.233 0 40 JKAB Fc1cccc(Cl)c1CSCCNC(=S)Nc1ccc(Br)c(Cl)c1 225368569 ZPFHDWAKRHLTRV-UHFFFAOYSA-N 468.244 6.115 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225547683 ZBCMLCMDDUSABP-QGZVFWFLSA-N 451.394 5.094 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 225639425 UTPZSLOQZNMZEQ-IIBYNOLFSA-N 451.394 5.094 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 225844125 FYSKFDUYNATDGN-NRFANRHFSA-N 464.631 5.323 0 40 JKAB S=C(Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1)NC1CCCCC1 226008922 LSINHVFFMRVTLK-UHFFFAOYSA-N 470.646 5.136 0 40 JKAB O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccc2ccccc12 226021416 RPZYRAJNWWZTFX-UHFFFAOYSA-N 496.991 5.140 0 40 JKAB CN1CCN(CC(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@@H]3[C@H]2c2ccc(Cl)cc2)CC1 254327875 ZGYQVMZTTCMRKW-DYRSULLYSA-N 497.470 5.364 0 40 JKAB CCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 254519719 OWNHVLJNXHRURU-FENLLQQESA-N 457.743 8.143 0 40 JKAB CCC[C@H]1CC[C@H](c2ccc([C@H]3CCCC[C@]3(C(=O)O)[C@H]3CC[C@H](CCC)CC3)cc2)CC1 255003871 DEFWTKBSRYXQMS-UIXZRDAPSA-N 452.723 9.096 0 40 JKAB Cc1cc(C)n(CCCC(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)n1 257252969 JWYNAXRYUBGNOK-NRFANRHFSA-N 459.516 5.443 0 40 JKAB CCCOc1cc(-c2cccc(C(=O)O)c2)ccc1[C@H]1C[C@@H](NC(C)=O)C[C@@H](c2ccccc2)O1 257312023 UMDCFKCMCPTSSM-GYGTVUFYSA-N 473.569 5.938 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3ccc4ccnn4c3)CC2)cc1NCc1ccccn1 257314205 UVTMOQBWRJXRAD-JOCHJYFZSA-N 453.590 5.135 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3ccncc13)C2)C1(Cc2ccc(F)cc2)CCOCC1 257316491 VFVVEUCNFGWJCT-SVBPBHIXSA-N 472.604 5.726 0 40 JKAB Cc1ccccc1CN(CCc1c[nH]c2ccccc12)C(=O)COc1c(Cl)cccc1C(=O)O 257326197 WWFJGFNXNYPMHW-UHFFFAOYSA-N 476.960 5.478 0 40 JKAB C[C@@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CCc3cccc(Cl)c3)CC(=O)O)ccc2O1 257334719 YHCDQGSYRXPPPO-MUUNZHRXSA-N 495.978 5.114 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccc(C)cc2C)cc1 260915110 CNWQQIQPIYRCRP-XMMPIXPASA-N 478.658 5.610 0 40 JKAB Cc1cccc(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(Cl)c3)cc3cc(Cl)ccc32)c1 408583473 ZWWAGKVVDYHTCG-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1ccc(F)cc1 408588375 VTPOAHMSIHBANK-UHFFFAOYSA-N 497.375 5.284 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(C)C)cc3)ccc2Cl)cc1C 408630429 UMRWOSPLBCVPLW-UHFFFAOYSA-N 472.994 5.797 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)cc1 408637531 AFVCFNAGLWAWED-KRWDZBQOSA-N 465.347 5.541 0 40 JKAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1C 408655298 RNLRVNWBDYWVGT-KDURUIRLSA-N 487.383 5.026 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(Cl)c3C)n2)c1C 408696970 CWGZTIPBYTYAED-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2ccc(F)cc2)cc1 408698012 KZVFBYFHKHHRMP-UHFFFAOYSA-N 450.901 5.686 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cc(Cl)ccc3C)n2)c1 408698035 LHFRIJQYJBDBGU-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(F)cc4)c(OC)c3)S2)cc1 408779636 GUNLKWYARLLZRZ-ARLGEPFESA-N 499.007 6.229 0 40 JKAB CCOc1ccc(NC(=S)Nc2ccc3nc(-c4ccc[nH]4)c(-c4ccc[nH]4)nc3c2)cc1 408978192 LAWRXACBDWWQMQ-UHFFFAOYSA-N 454.559 5.828 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(F)cc4)c(OCC)c3)C(=O)O2)cc1 409009023 QURYUNMSRFPAET-HAHDFKILSA-N 461.489 5.547 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 409028695 QIUSVDAITHPXIF-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccccc1 409147273 VMDRMOCRDZSSEY-UHFFFAOYSA-N 486.593 5.505 0 40 JKAB O=C(OCc1ccc(Cl)cc1Cl)c1ccc(COc2ccc(Br)cc2)cc1 409176158 JAPBQDXBSYHYND-UHFFFAOYSA-N 466.158 6.692 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2c(F)cccc2Cl)cc1 409181063 VIVHGMMIYJNSRT-MHZLTWQESA-N 456.948 7.153 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCC(=O)O 409209611 GTUFOHICRSMSQT-LZYBPNLTSA-N 468.314 5.096 0 40 JKAB CC(C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Br 409234055 YHFQQGOLLMCBJO-GIJQJNRQSA-N 493.354 5.050 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409252659 UKPXUYKGLMHUHC-UHFFFAOYSA-N 487.427 6.893 0 40 JKAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 409356487 GZOWMIIMEXWASF-UHFFFAOYSA-N 483.682 5.065 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3Cl)C2=O)CC1 409362766 GORYCQDPZUVQHO-HYARGMPZSA-N 485.005 5.214 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2cccc(Cl)c2Cl)cc1 409411228 UZFSWGUIZFCQLT-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB CCN1CCCCN(C(=O)COc2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643561893 DKOWMOCVRPUVII-NOZRDPDXSA-N 485.024 5.194 0 40 JKAB Cc1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)c1 643588750 KAKYROUOVROVSN-UHFFFAOYSA-N 462.678 5.981 0 40 JKAB O=C1C[C@@H]2CCN(C(=O)Nc3ccc(F)cc3F)C[C@@H]2CCOc2ccc(-c3ccccc3)cc2N1 1534646493 MJWUJBXSHUPAEK-SFTDATJTSA-N 491.538 5.913 0 40 JKAB CC(C)N1CCOc2ccccc2CCCCC2(CCN(C(=O)C3CCCCC3)CC2)C1=O 2037884825 OXUJTFMLNRQGGG-UHFFFAOYSA-N 454.655 5.218 0 40 JKAB COc1ccc2c(c1)c(CC(=O)NCCc1c[nH]c3ccccc13)c(C)n2C(=O)c1ccc(Cl)cc1 719921 TZEPSZHSUYEGHK-UHFFFAOYSA-N 499.998 5.683 0 40 JKAB biogenic COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(C)c2C)c1C 872056 IMKDXXWVZOFIQZ-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB COc1ccc(NC2=C(Sc3ccc(C)cc3)C(=O)N(c3ccc(C)cc3C)C2=O)c(OC)c1 951852 BHPPHCRDZIWBLH-UHFFFAOYSA-N 474.582 5.618 0 40 JKAB COc1cc2cc(CN(Cc3ccc(Cl)cc3)C(=O)NC3CCCCC3)c(=O)[nH]c2cc1OC 1335761 DXNYBEYLTQWKEH-UHFFFAOYSA-N 483.996 5.243 0 40 JKAB Cc1ccc(CN(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 1365085 NLIXQCMZDCORDF-VWLOTQADSA-N 475.658 5.901 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=O)NCc2ccccc2)cc1 1371069 MAEQIKDEQULWNT-UHFFFAOYSA-N 455.558 5.066 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NC(C)C)cc1 1812052 YKSKJGKISMOBEC-BKUYFWCQSA-N 473.356 5.558 0 40 JKAB CCOc1ccc2nc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc2c1 1821753 DLKFVDISIIVTBJ-UHFFFAOYSA-N 480.455 6.463 0 40 JKAB O=C(COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ccc(-c2ccccc2)cc1 2068049 LWJBIIFTDSPNPZ-UHFFFAOYSA-N 469.924 6.299 0 40 JKAB Cc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCCC4)c3ccccc3n2)c1 2086401 BSQLKNDVLCQTMA-UHFFFAOYSA-N 469.610 6.282 0 40 JKAB CCc1sc(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2Cl)nc1-c1ccc(C)cc1 2170831 WSDNJYSEYDXZOX-UHFFFAOYSA-N 481.448 7.895 0 40 JKAB CCOc1cc(C(NC(=O)c2ccc(Cl)cc2)NC(=O)c2ccc(Cl)cc2)ccc1OC 2172489 HMZDSNBXRQUNOQ-UHFFFAOYSA-N 473.356 5.259 0 40 JKAB COc1ccc(Cc2nnc(NC(=O)CCCOc3ccc(Cl)cc3Cl)s2)cc1OC 2191118 VGEUBABMUPIUDV-UHFFFAOYSA-N 482.389 5.251 0 40 JKAB Clc1ccc(OCc2nnc(SCc3ccc(Br)cc3)n2Cc2ccco2)cc1 2202241 XNWYQLIANKKWST-UHFFFAOYSA-N 490.810 6.207 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2ccc(C)cc2)cc1 2214407 FTJVDQOJKVTOML-RUZDIDTESA-N 473.956 5.860 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(OC(C)C)cc3)sc2c1 2218462 NUXVZHKMWPUBHD-XMMPIXPASA-N 498.560 5.948 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCc5ccccc5Cl)nnc4c23)CO1 2240249 MTZNPFJNMPPRKZ-NRFANRHFSA-N 477.080 6.248 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)cc1 2325452 QSXLQAPGXUUVMG-UHFFFAOYSA-N 475.593 5.650 0 40 JKAB c1ccc(N2CP(c3ccccc3)CN(c3ccccc3)CP(c3ccccc3)C2)cc1 2345567 KKDTXGTXBIRTIO-UHFFFAOYSA-N 454.494 6.458 0 40 JKAB O=P(O[C@@H](c1ccccc1)C(F)(F)F)(O[C@@H](c1ccccc1)C(F)(F)F)c1ccccc1 2345579 KOHHXEABFXHNTG-PMACEKPBSA-N 474.337 7.145 0 40 JKAB CCCCCOc1ccc([C@@H]2SCC(O)=Nc3c2c(C)nn3[C@@H]2CCOC(C)(C)C2)cc1 2358960 MFRUQQALSQCUOW-XXBNENTESA-N 457.640 6.315 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@@H]2c2ccccc2)cc1OC 2364680 OAAVHRLSBOOHPF-VWLOTQADSA-N 469.537 5.215 0 40 JKAB Fc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1 2427368 OOVJLDBCCMSDSC-PKTZIBPZSA-N 475.321 5.392 0 40 JKAB COc1ccc(C(=O)c2sc3nc(-c4ccc(OC)cc4)cc(-c4ccc(OC)cc4)c3c2N)cc1 2479588 NITLXVGWAHYBPD-UHFFFAOYSA-N 496.588 6.469 0 40 JKAB O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1cc(-c2cccs2)nc2ccccc12 2664883 IKYMILDOKCFQSW-UHFFFAOYSA-N 492.354 5.091 0 40 JKAB COc1cc2c(=O)c(C(=O)c3ccc(Cl)cc3)cn(Cc3ccc(Cl)cc3)c2cc1OC 2693363 XPLSVCOEHXFQKD-UHFFFAOYSA-N 468.336 5.605 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccccc1OC)N(C(=S)Nc1ccc(C)cc1C)CC2 2717704 ZXYWDYHMNVWRQQ-QHCPKHFHSA-N 492.641 5.704 0 40 JKAB O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1nc2ccccc2s1 2722280 RIYLFVWPDKFBGD-UHFFFAOYSA-N 496.013 5.365 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)cc(Cl)c1OCc1ccc(C)cc1 2739920 XXBKHXLIOPYMJC-UCQKPKSFSA-N 461.945 6.279 0 40 JKAB O=C(CSC1=Nc2ccccc2C2=N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12)c1ccc(F)cc1 2964243 GECHKJWCGOPWIW-QHCPKHFHSA-N 482.540 5.124 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4Cl)cc3N2)cc1 3010953 XEBREBJTDNDQJT-YJBOKZPZSA-N 485.293 6.111 0 40 JKAB CCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc(OC)c2)c2ccccc2)C[C@@H]1C 3043597 ZXEGFJPLCRXGGD-IDISGSTGSA-N 456.586 6.399 0 40 JKAB Cn1nc(-c2ccccc2)c(COC(=O)c2ccc(Cl)cc2Cl)c1Oc1ccc(F)cc1 3048573 KYRFGMXCIHWPTL-UHFFFAOYSA-N 471.315 6.682 0 40 JKAB O=P1(Nc2nc(-c3ccc(F)cc3)cs2)C=C(c2ccccc2)OC(c2ccccc2)=C1 3181759 KMHZCQLZNRUPRF-UHFFFAOYSA-N 460.470 7.667 0 40 JKAB O=C(CNC(=O)c1ccccc1)O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 3242874 RYBIYPPJKCXLPB-OAQYLSRUSA-N 490.865 5.012 0 40 JKAB aggregator O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1c(Cl)cccc1Cl 3272261 SNXUSPFLBBNDCG-UHFFFAOYSA-N 473.381 6.168 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1ccc(-c2ccccc2)cc1 3280781 HGDSBPARGYMKHQ-RUZDIDTESA-N 476.359 7.197 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cccnc1 3293656 AIOMCLNXTSZQQM-UHFFFAOYSA-N 478.021 5.838 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2-c2ccccc2C(C)C)cc1 3302407 OGOAPCTZNJTCTF-UHFFFAOYSA-N 450.608 5.217 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(OC)c1 3304324 XJQMKSSAZORFQV-UHFFFAOYSA-N 475.570 5.455 0 40 JKAB Clc1ccc(-c2nn(-c3ccccc3)cc2CSc2nnc(C3CC3)n2-c2ccccc2)cc1 3334692 QHTVZLYFCIDUPT-UHFFFAOYSA-N 484.028 6.943 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(OC(F)(F)F)cc2)sc2c1CC[C@H](C)C2 3338139 XJMQCYZRXZLXND-STQMWFEESA-N 499.507 5.132 0 40 JKAB CCc1ccc(OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c(Br)c1 3642301 WWIPAVZIQOEDPS-UHFFFAOYSA-N 451.364 6.157 0 40 JKAB O=C(CSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccccc1)Nc1ccc(SC(F)F)cc1 3766915 GGCILSCVEFGJET-QNGOZBTKSA-N 495.576 6.117 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 3881984 MIJYXULNPSFWEK-OXMWSNLISA-N 456.711 7.234 0 40 JKAB biogenic COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 4293116 ZKHVKSAMEUAGEN-PCNIWDQPSA-N 490.681 5.708 0 40 JKAB CCC(C)(C)[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(F)cc4)c4ccccc43)c2C1 6023449 XWADUJXAAKZRLW-QGZVFWFLSA-N 465.590 7.067 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)cc1 6245234 NAAJUPPVSILZTR-SFHVURJKSA-N 479.005 5.927 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 6501244 TYTGQQPFKDTGQU-KNWZFJHESA-N 461.561 5.792 0 40 JKAB CC(=O)O[C@H]1CC[C@](C)([C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCCC(C)C)[C@H]2C(=O)O)C(=O)C1 8387001 XAJFPZPUIZSONS-PJGWRJOPSA-N 462.671 6.283 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OCCC(C)C)c2)sc1C 8606308 HHADOVRHLGBLNX-HSZRJFAPSA-N 474.582 6.041 0 40 JKAB Cc1ccc(CN2CC(=O)N3[C@@H](c4ccc(C(C)C)cc4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 8738276 QVJQXVOPWZQHPZ-OFSOJUDTSA-N 477.608 5.485 0 40 JKAB biogenic COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@](O)(C(F)(F)F)C2)cc1OC 8753864 VGYYQTRXBYAESH-HXUWFJFHSA-N 483.899 5.346 0 40 JKAB CC(C)(Cc1ccccc1)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OC[C@@H]1CCCN2CCCC[C@H]12 8762677 BNZBMEAXYPORLG-GMQQYTKMSA-N 492.660 5.153 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1F)c1ccc(Cl)cc1Cl 8810548 QXLOTISNTDZHKW-UHFFFAOYSA-N 491.730 5.978 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NCCc3c[nH]c4ccccc34)n2C2CCCCC2)cc1 8855969 SRSRBUSAFFADDO-UHFFFAOYSA-N 489.645 5.391 0 40 JKAB CCCc1oc2cc(C)c(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc2c1C(=O)OCC 8870370 GHURGBUFBQAHNF-UHFFFAOYSA-N 492.553 5.390 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)NCc3ccc(Cl)cc3)nn2)s1 8875922 CQNQNRYVLJZCHW-UHFFFAOYSA-N 497.045 5.646 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3cc(Br)cc(C)c3OC)sc2c1 8903172 CCYBHHQDVPPHED-UHFFFAOYSA-N 477.380 5.585 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(Cc2c(F)cccc2Cl)CC1 9063680 ADHXOJUKODZZFM-UHFFFAOYSA-N 452.957 5.909 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)cc1 9064781 XLLVDYGUIRHKLD-UHFFFAOYSA-N 457.599 6.482 0 40 JKAB CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)COc1nc2ccccc2s1 9190032 BBWWDEFMIBAYFB-HHHXNRCGSA-N 477.029 6.850 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9236955 MIUCIOKSDVFRPJ-UXHICEINSA-N 481.503 5.362 0 40 JKAB COc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)c1 9238113 SBXGKXRYUTXEPX-LEWJYISDSA-N 477.977 5.005 0 40 JKAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@@H]2C)n1 9285632 IZSYWIACYUOAPU-FXAWDEMLSA-N 487.637 5.203 0 40 JKAB Cc1nc(COc2ccc(C(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc2)cs1 9336247 NYAKQZCOJQACSM-UHFFFAOYSA-N 493.610 5.108 0 40 JKAB CC(C)Sc1nc2sc3c(c2c2nnc(SCc4ccccc4Cl)n12)CC(C)(C)OC3 9345703 DVARPRBYIUIXTE-UHFFFAOYSA-N 491.107 6.637 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)cc1 9364229 JIHVFTFHNFOPHY-UHFFFAOYSA-N 460.584 5.497 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)COc1ccc(Cl)cc1)CC2 9391252 HPQFDCMGTOKLGZ-QHCPKHFHSA-N 485.939 5.080 0 40 JKAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Cc3coc4ccc(C(C)C)cc34)cc2)c1C 9409306 RLOPKTYELCIJTR-UHFFFAOYSA-N 467.547 5.143 0 40 JKAB Cc1ccc(S(=O)(=O)CCC(=O)N(Cc2ccccc2)c2nc3c(C)cccc3s2)cc1 9524405 MMVGJMGRXVGZTM-UHFFFAOYSA-N 464.612 5.310 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1cc(Cl)cc(Cl)c1 9536099 BWQRIPUNQWGYGS-GOSISDBHSA-N 481.380 5.301 0 40 JKAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)Nc1cccc(Cl)c1Cl 9585885 BIILQRZESXUGOX-UHFFFAOYSA-N 470.790 6.642 0 40 JKAB CCN(CC)c1ccc2cc(-c3nc(-c4ccc(C)cc4)cs3)/c(=N/c3ccccc3)oc2c1 9635956 HAIGIPLTZJWWMM-HYOGKJQXSA-N 465.622 7.610 0 40 JKAB CCOC(=O)c1ccc(Nc2nc3ccccc3nc2Nc2ccc(C(=O)OCC)cc2)cc1 9783046 MBDSTLLOIMFSLL-UHFFFAOYSA-N 456.502 5.470 0 40 JKAB COc1ccc(Nc2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3ccc(C)cc23)cc1OC 9847353 OIVYMOCTDASLSM-UHFFFAOYSA-N 468.962 5.790 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(Cl)cc2)c2sccc23)cc1C 10272485 MVJOMRYXTYQLNJ-UHFFFAOYSA-N 469.979 5.186 0 40 JKAB Cc1ccc([C@@H]2Cc3cc(C(=O)Nc4ncc(Cc5ccccc5)s4)ccc3C(=O)O2)cc1 11689847 BVVLQAVOXNYWOP-DEOSSOPVSA-N 454.551 5.749 0 40 JKAB CCn1ncc2c(C(=O)Nc3nc(-c4ccc(CNC(C)=O)cc4)cs3)cc(-c3ccccc3)nc21 11738226 PWTLJOFPQNTHKP-UHFFFAOYSA-N 496.596 5.130 0 40 JKAB O=C(c1ccc(Br)cc1)N(Cc1ccco1)c1nc(-c2ccc(Cl)cc2)cs1 12469236 FLGHOEPZMVAAOJ-UHFFFAOYSA-N 473.779 6.666 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3ccc(C)cc3C)(Oc3ccccc3)C(C)(C)C)ccc21 12492152 BBXUEADYHLSKBR-PSXMRANNSA-N 494.619 9.382 0 40 JKAB CC(=O)c1sc(N2N=C3/C(=C/c4ccccc4Cl)CCC[C@H]3[C@H]2c2ccccc2Cl)nc1C 12500685 TVUDQEUXLLGPQC-WDFKAYBOSA-N 496.463 7.762 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)CC2)c(F)c1 12511557 HPXCTGLTHQAQJM-UHFFFAOYSA-N 461.320 5.558 0 40 JKAB Cc1ccc(-c2nc(S[C@H](C)C(=O)N3c4ccccc4C[C@@H]3C)[nH]c2-c2ccc(C)cc2)cc1 12531393 AHJUIFQDXGIUOF-LEWJYISDSA-N 467.638 6.819 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(S[C@@H](C)C(=O)Nc3ncc(Cl)cc3Cl)nc2c1 12546899 SBPKZMZHXGJIEF-AWEZNQCLSA-N 484.408 6.732 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1ccc(Oc3ccccc3)cc1)CC2 12583972 LXXCWTFQGUTFKQ-HHHXNRCGSA-N 471.578 6.346 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCC(=O)c2ccc3c(c2)CCCC3)cc1 12591406 QOGRMAVZOBEPEO-UHFFFAOYSA-N 456.542 5.428 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@H](C)C3 12639649 SUKKQOAVIWCWOQ-AWEZNQCLSA-N 453.633 5.823 0 40 JKAB Nc1nc(CSc2nnc(-c3ccccc3)n2Cc2ccco2)nc(Nc2ccc(Cl)cc2)n1 12877616 WOXSHQZKVWJSEX-UHFFFAOYSA-N 490.980 5.043 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1cc(C(=O)O)ccc1Cl 13113098 CANLXGQMRMTVSG-UHFFFAOYSA-N 488.972 5.672 0 40 JKAB COc1ccc(C(=O)c2sc(-c3c(C)nc4sccn34)nc2-c2ccccc2F)cc1OC 13134668 QLKIAIFVAUYEGQ-UHFFFAOYSA-N 479.558 5.882 0 40 JKAB Cc1cc(C)cc(C(=O)N/C(=C(\NC(=O)c2cc(C)cc(C)c2)c2ccncc2)c2ccncc2)c1 13212887 DXQZOLIKURAPNH-DQSJHHFOSA-N 476.580 5.396 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c(=O)n2c1oc1cc(Cl)ccc12 13495558 IQZFDLXKSIVHCZ-UHFFFAOYSA-N 466.921 5.426 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(Cc1ccccc1Cl)C(=O)c1ccccn1 13502122 GTSFNWZCBDIVDN-VWLOTQADSA-N 479.983 5.707 0 40 JKAB O[C@@]1(C(F)(F)F)CC(c2ccc(Cl)cc2)=NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1 13643076 YYYCAKXDRYEVSG-QGZVFWFLSA-N 492.832 5.743 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 13940786 VXTWEEPUVGEIHI-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB COc1cccc(-c2nn(-c3nc(-c4ccccc4)c(C)s3)c(-c3cccc(OC)c3)c2Cl)c1 13960795 OIAKXEBVXNUZSI-UHFFFAOYSA-N 488.012 7.309 0 40 JKAB COc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 14270423 MNEWZNIDOOZTHV-WEVVVXLNSA-N 463.342 5.494 0 40 JKAB COc1cc2sc(NC(=O)COc3c(Cl)c(C)c(Cl)c(C)c3Cl)nc2cc1Cl 14278128 KOYPWCVBBOPPGO-UHFFFAOYSA-N 480.200 6.553 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)c2C(N)=O)C1 14279086 NTAHQBVHCLLCIZ-GFCCVEGCSA-N 491.440 6.817 0 40 JKAB O=C(OCc1csc(COc2ccc(F)cc2)n1)c1csc(NCc2ccccc2)n1 14672294 QEKXDTFKXYKTDL-UHFFFAOYSA-N 455.536 5.287 0 40 JKAB COc1cc([C@H]2SC(c3ccccc3)=Nc3c2c(C)nn3-c2ccc(F)cc2)cc(OC)c1OC 15086013 NJBLJALBQRFWLT-RUZDIDTESA-N 489.572 6.260 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)cc3)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 15277394 IZRNEQYYDWQKDN-OHYPFYFLSA-N 487.028 6.198 0 40 JKAB O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)Nc1ccc(Br)cc1F 15880655 PKFIBQMNHBYRDL-UHFFFAOYSA-N 483.750 5.523 0 40 JKAB N=C1NC(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Br)c2)S1 15932088 YUOYWSDFVOHPGT-AUWJEWJLSA-N 458.164 5.474 0 40 JKAB CCn1c(S[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2sc3c(c2c1=O)CC[C@H](C)C3 16051057 CAHFVMWXGDEEMQ-QWHCGFSZSA-N 497.602 5.414 0 40 JKAB c1ccc(C2=NN(c3cc(N4CCOCC4)nc(-c4ccccc4)n3)[C@@H](c3ccccc3)C2)cc1 16493402 CMZMSJBFABMBKH-AREMUKBSSA-N 461.569 5.336 0 40 JKAB CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)Sc2c1nc(C1CCCCC1)n2C(C)=O 16777915 UBUCTWFSGGSVDJ-UHFFFAOYSA-N 451.379 5.718 0 40 JKAB CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4cc(C)ccc4C)nc32)cc1 16840422 GPIMQMHPOKGWBU-UHFFFAOYSA-N 498.655 5.251 0 40 JKAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 20044211 NLHLDFIGOBJHPM-KRWDZBQOSA-N 472.994 5.418 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4OC)cc3)nc2c1 20314129 KNCPDYJWCSDUBL-INIZCTEOSA-N 459.571 6.144 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(F)cc1 20449522 DESJWKGSJUEBFT-CQSZACIVSA-N 458.942 5.180 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)CC2)cc1 20528573 QNHUJSHGRVDEHZ-UHFFFAOYSA-N 469.629 5.761 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)c5cccc(Cl)c5)cc4s3)cc(=O)n2o1 20583406 CGDAQBMCFRHRRX-UHFFFAOYSA-N 482.974 5.404 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1 20766443 ZHHGKRAYIUGTQU-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB CCOc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n[nH]2)cc1 21017168 VVKHEAXIXYPPAQ-UHFFFAOYSA-N 466.585 5.023 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1ccc(-c2ccccc2)cc1 21123617 AKXZYBTZDQEVFU-RGVLZGJSSA-N 487.603 5.968 0 40 JKAB Cc1ccc(C(=O)Nc2c(C(=O)N3CCN(c4cccc(C)c4)CC3)[nH]c3ccc(C)cc23)cc1 21361418 LOBQNZYAFHXJAF-UHFFFAOYSA-N 466.585 5.308 0 40 JKAB O=C(Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)[nH]c2ccccc12)c1ccc(Cl)cc1 21361890 PUGWFMKXYDFIII-UHFFFAOYSA-N 476.939 5.175 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](CC(C)C)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 21936843 ILXUGLPSHZZHLF-DHIUTWEWSA-N 476.646 5.965 0 40 JKAB CCN(CC)CCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 22075160 QFXZFLGMCLPZGR-UHFFFAOYSA-N 490.269 5.775 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c(C)c1 22314984 TYRLFMSUAQTEHD-GOSISDBHSA-N 491.440 5.683 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4cccc(OC)c4)cc3n2)cc1 22752822 ZQXVAJNUAYWDSA-UHFFFAOYSA-N 494.020 5.552 0 40 JKAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCC[C@H]1c1nc2ccccc2s1 23989398 OPSQEGPWWZEUHA-DEOSSOPVSA-N 496.636 5.167 0 40 JKAB CC[C@H](C)c1ccc(-c2cc(C(=O)Nc3ccccc3N3CCOCC3)c3ccccc3n2)cc1 25389934 OFBLFFZEMUBUQF-NRFANRHFSA-N 465.597 6.504 0 40 JKAB S=c1sc(SCCOc2ccccc2)nn1CCOc1ccc(Cl)cc1Cl 27233722 JDYUMJSNMZZFKP-UHFFFAOYSA-N 459.445 6.231 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12)Nc1ccc(Cl)cc1 27489047 SMMFNXOQWZNFGR-GDLZYMKVSA-N 491.978 6.672 0 40 JKAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc(Br)cc3)CC2=O)c1 27792584 KIMHNTFPRLYRBL-IBGZPJMESA-N 460.375 5.676 0 40 JKAB CCOc1ccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Br)cc1 28292876 MYIVYLFXIMVYDV-UHFFFAOYSA-N 462.344 5.322 0 40 JKAB Cc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)no2)cc1C 32623510 DCJIVRNLALAGQZ-VWLOTQADSA-N 461.606 5.059 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1cccc(C(F)(F)F)c1 32691991 KFCBQONPEBESIY-UHFFFAOYSA-N 453.489 6.493 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)Nc1ccc(Br)cc1 32692526 KFCKTSLVLAQNRI-UHFFFAOYSA-N 489.178 5.449 0 40 JKAB COc1ccccc1Cn1c(SCc2nc(-c3ccccc3OC)oc2C)nc2ccccc2c1=O 32984750 HWGAXFVMTZMKKV-UHFFFAOYSA-N 499.592 5.718 0 40 JKAB Cc1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1OCc1cc(=O)n2cccc(C)c2n1 33067915 UNFOLJNTYXSIJZ-UHFFFAOYSA-N 479.989 5.275 0 40 JKAB O=C(/C=C\c1ccc(Cl)cc1)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@H]1c1cccs1 34704224 ZRKFPFYGTIJGMD-IANXMLMNSA-N 465.043 7.299 0 40 JKAB COc1c2c(cc3c1[C@H](CC(=O)c1ccc4noc(-c5ccccc5)c4c1)N(C)CC3)OCO2 36636075 XNRBWDKGFKKHMX-NRFANRHFSA-N 456.498 5.034 0 40 JKAB COc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1Cl 38757083 OSTKRWFCKPGGOX-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OCC 40014460 PQYCWCUQSINEHT-DEOSSOPVSA-N 474.488 5.183 0 40 JKAB Fc1ccc(CSc2ncc(-c3ccc(Br)cc3)n2-c2ccc(F)cc2)cc1 44087194 SEJNPBYFDPBRBA-UHFFFAOYSA-N 457.343 6.872 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1ccc2[nH]c(Cc3ccccc3F)nc2c1 48354425 LFKXEYBNJAHJTB-UHFFFAOYSA-N 457.484 5.487 0 40 JKAB COc1ccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(C(C)C)cc4)c3)cc2)cc1 49422067 SNJJFBUQTSRSNB-UHFFFAOYSA-N 482.584 5.497 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc3ccccc3c2)cc(C)c1I 57314008 XVRPOSFVUVZVQO-UHFFFAOYSA-N 460.340 5.188 0 40 JKAB FC(F)Oc1ccc(/C=C2/CCCC3=C2NC(=S)N[C@@H]3c2ccc(OC(F)F)cc2)cc1 57374830 DZRFTSODYJNBTQ-LJQBUTKESA-N 464.484 5.930 0 40 JKAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 59677972 FZDXOKHPRPEFTQ-CMISJSSVSA-N 496.632 5.075 0 40 JKAB CCc1ccc(N(CC)C(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)cc1 67689403 YJYQHNKNMWUNSQ-UHFFFAOYSA-N 492.044 5.806 0 40 JKAB COc1c2c(cc3c1[C@@H](c1ccco1)CC(=O)O3)/C=C/CCCC(=O)CCC[C@H](C)OC2=O 79188798 HDNRNUXKLQQPKY-QCKLZESPSA-N 452.503 5.211 0 40 JKAB COc1ccc([C@@H]2c3c(ncn(Cc4ccccc4)c3=N)Oc3ccc4ccccc4c32)cc1OC 101129915 WOTMKIHKBBMCBV-SANMLTNESA-N 475.548 5.867 0 40 JKAB COc1cccc([C@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)c1 101178240 TXGYZICECONAGD-DFXYEROKSA-N 496.563 6.110 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 102050472 NZZIQFXKDQKBEW-SILNSSARSA-N 466.537 6.117 0 40 JKAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N(Cc1ccccc1)Cc1ccccc1 102190108 MBWHSRHCTMUTMW-XWYWGPMTSA-N 496.445 5.493 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@H](c3c(F)cccc3Cl)C2=C(O)C1 102645442 XRESBBMEOGOUHA-MUUNZHRXSA-N 488.990 7.514 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccc(Cl)cc1 106685866 LPOPXAFKLXUESL-XKZIYDEJSA-N 453.922 6.295 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1Cl 107027955 MAOHDZWQOWESIK-UHFFFAOYSA-N 476.798 6.701 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(Cc2c(F)cccc2Cl)c2ccccc12 111673840 LYLYEQWXZDEIHB-OYKKKHCWSA-N 475.976 6.087 0 40 JKAB O=C(OCc1ccccc1)c1ccc(OCCOc2ccc(C(=O)OCc3ccccc3)cc2)cc1 112999072 KZRMDZPUXBGINF-UHFFFAOYSA-N 482.532 5.858 0 40 JKAB O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 169616393 IKVVNVZYSFCTFY-IPMXHECSSA-N 469.540 6.829 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]23)cc1 170612442 DPGGBJAWSFEQMS-XJMVPUPPSA-N 494.638 5.115 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1Br 215270233 ZWDKCEAOOYSUST-LZYBPNLTSA-N 456.720 5.487 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222782765 NURPLFWQVFFUOO-MHZLTWQESA-N 460.593 5.089 0 40 JKAB COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222848776 JCFHDWXJBGLNPK-GOSISDBHSA-N 485.411 5.278 0 40 JKAB CS(=O)(=O)N(CCCC(=O)NCc1cccc2ccccc12)c1ccc(Cl)c(Cl)c1 222888250 CSOLVIFSYLUHEB-UHFFFAOYSA-N 465.402 5.009 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 222902858 CJNJLYHSIGUYKX-QFIPXVFZSA-N 491.495 5.057 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1)c1ccc2c(c1)CCCC2 223055367 DYIFJQPLEAQYTL-AREMUKBSSA-N 476.642 5.864 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 223132708 LIACNTIREBGDHL-MUUNZHRXSA-N 488.697 5.621 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccco1 223360772 FWWLVPMAVPRRRC-YADHBBJMSA-N 468.003 6.245 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 223366264 YXTCXUCHFKPIQO-CUNXSJBXSA-N 493.047 5.582 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc2c3c(cccc13)CC2)S(=O)(=O)c1ccccc1 223474809 LGRWJCQEXCAPTJ-UHFFFAOYSA-N 470.594 5.335 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccncc1 223513502 HEKGXOJDUDDZNW-GOTSBHOMSA-N 481.408 6.216 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 223543621 ZIKLHOLILGLLKU-QFIPXVFZSA-N 495.516 6.506 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 223565372 VVMPTCJEJAARHM-LJQANCHMSA-N 451.032 5.176 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223598824 ZASSNCNDSYDYMK-QFQXNSOFSA-N 463.021 5.437 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 223688719 UNILNSFQALIWFM-LXFBAYGMSA-N 474.620 5.540 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 223794001 PUCMRWQDXAAXQS-NRFANRHFSA-N 453.385 5.399 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 223942460 ZQPJJUFPORSVJK-KRWDZBQOSA-N 479.473 5.952 0 40 JKAB Cc1ccccc1Nc1ccc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)cn1 223999694 SKSBLMDZGVOZMH-UHFFFAOYSA-N 465.066 6.976 0 40 JKAB Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Nc1cccc(C)c1C 224056839 UPYGHSYRVGEGRN-UHFFFAOYSA-N 476.520 5.361 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224186440 XOKVSSSHYBQOFJ-HHHXNRCGSA-N 456.630 5.401 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 224216746 CIQCVPXKCYWMCO-DNQXCXABSA-N 480.420 7.134 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)C 224931200 LLQZONLVHFHWNU-HHHXNRCGSA-N 492.660 5.532 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(C(F)(F)F)cc3)o2)c(OC)c1 224933682 GORVATFGCUQODH-UHFFFAOYSA-N 468.431 6.297 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)o1 225120361 BXOCYHPHYAOYKU-RTWAWAEBSA-N 454.983 5.408 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1OC 225176788 AUIBMMWIHAFODL-LEWJYISDSA-N 473.023 5.331 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 225204373 JKOIRWQEVRXBOX-QZTJIDSGSA-N 481.489 6.198 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 225299550 JGRYTHZJTXIAAA-CABCVRRESA-N 455.813 5.521 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225361192 YVOXFYVJXBHGSJ-JOCHJYFZSA-N 493.475 6.003 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccccc4)cc3)s2)cc1 225591084 LXJMJDUDUSZDQI-VWLOTQADSA-N 486.622 5.540 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)c1 225626072 VRSCBROSTQNMLG-RRPNLBNLSA-N 487.673 5.453 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 225695760 DEMQBZRRAZWDKS-QVKFZJNVSA-N 453.385 5.397 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(N4CCCCC4)n3)CCCCC2)cc1 225991633 PCUNMVBCRSWDEM-UHFFFAOYSA-N 462.038 5.448 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 253609218 HWVAWHHNNDOXDU-TYUMNGEOSA-N 470.782 8.986 0 40 JKAB O=C(CCCNc1ncnc2ccccc12)N1CCC[C@H]1c1cncc(Cc2cccc(Cl)c2)n1 257298679 RMVQDODWQNIVLB-VWLOTQADSA-N 487.007 5.220 0 40 JKAB Cc1ccc2oc(C(=O)N3CCCC[C@H]3C[C@H](NC(=O)C(C)(C)C)c3ccccn3)c(C)c2c1 257314423 UWWHZYITRBJVAG-REWPJTCUSA-N 461.606 5.733 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)Oc3cc(C)ccc32)cc1 260932902 NHDWCKMQSJUGCT-WXVAWEFUSA-N 492.641 5.062 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)cc1 408545886 PDUGFZJYRGVGRX-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB COc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCc1cccc(Cl)c1 408614167 ZGUJKHBNEIBCCE-UHFFFAOYSA-N 476.754 6.000 0 40 JKAB CCn1c(S/C(=C\c2cc(Cl)cc(Cl)c2O)C(=O)O)nnc1-c1ccc(Cl)cc1 408634826 VEDNSXPYXNPLHO-NVNXTCNLSA-N 470.765 5.849 0 40 JKAB CC[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C1)C(=O)c1ccccc1 408637458 KRPLWBCVVBBZFB-CUNXSJBXSA-N 499.607 6.334 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3c(C)cccc3C)cc2)cc1 408648035 WSWWOFOPRPCRHG-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(Cl)c1 408694434 GZGATSBLAIRZJB-UHFFFAOYSA-N 469.312 5.197 0 40 JKAB CCN(c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 408703913 VVVNJDBZUUUJBR-UHFFFAOYSA-N 475.035 5.207 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1)c1ccc(Cl)cc1 408749703 IYKPBNGKVPXVBY-FJAKRLOMSA-N 480.998 5.236 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)O)cc3s2)c(C)c1 408749824 JCLIPMRRULUYOK-ZWKOTPCHSA-N 497.642 5.473 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3Cl)cc2)c1 408925167 KMSUXWNMVVBNEH-UHFFFAOYSA-N 475.035 5.630 0 40 JKAB CC(=O)O[C@@H](C(=O)N1c2ccc(C)cc2-c2c(ssc2=S)C1(C)C)C1=CC=CCC1 408977936 ZSGBAEYBLXIXEO-LJQANCHMSA-N 457.642 6.304 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C1=O 409017860 VZNYSMQANUGAFS-YQCVNYCESA-N 451.975 6.907 0 40 JKAB CCc1ccc(NCc2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)cc1 409120143 RXIYVHJSGBIMBS-UHFFFAOYSA-N 493.214 7.104 0 40 JKAB COc1ccc(OCCn2cc(/C=C3\SC(=O)N(c4ccccc4)C3=O)c3ccccc32)cc1 409148220 XVPBVGFKFZVRQV-UQQQWYQISA-N 470.550 5.970 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)/C(=C/c1ccccc1)c1ccccc1 409178055 INEGMGZRUHRGLV-LYBHJNIJSA-N 488.996 6.320 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccccc4)c3)C2=O)c(C)c1 409178563 MTMBCIGZVZAVCC-HZHRSRAPSA-N 458.539 5.771 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(C)c3)cc2Br)C1=O 409224467 HTAPVMBHWZFZJO-RGVLZGJSSA-N 476.392 5.791 0 40 JKAB CN(c1ccccc1C(=O)Nc1ccccc1Sc1ccccc1)S(=O)(=O)c1ccccc1 409325431 YNQPPBZFKBHBRN-UHFFFAOYSA-N 474.607 5.915 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1 409331047 CDDFJCZFZNVYLL-CPPMQADQSA-N 499.950 5.179 0 40 JKAB CC1=C(C(N)=O)[C@@H](c2cccc(Cl)c2Cl)NC(SCC(=O)Nc2cccc(Cl)c2C)=N1 409337910 ZHFUAPFTKLCNLB-LJQANCHMSA-N 497.835 5.087 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccccc2)c1 409342246 ARKDBGZIFDUZSA-UHFFFAOYSA-N 486.597 5.540 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1OC 409353125 HDDDMBNIVXYYDY-LQFJMUIISA-N 459.951 5.445 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc2Cl)c1C 409380270 AVLCREFGGQQWLG-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(Oc3ccccc3)cc2)cc1 409411475 XHIPRKOMKRPCMD-UHFFFAOYSA-N 490.556 5.760 0 40 JKAB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@]3(C)[C@H](O)C[C@H](O)C(C)(C)[C@H]3CC[C@@]12C)C(=O)O 514288254 YQXLCRFLNIXKQV-QJRFNWPSSA-N 472.710 6.371 0 40 JKAB biogenic,in-vitro CCC(C)(C)c1ccc2c(c1)[C@H]1O[C@@H](COc3ccccc3Cl)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585265168 XKQDGDZWNUSVOH-CVKIWWORSA-N 473.009 6.425 0 40 JKAB CC(C)(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)O)CC4CCCCC4)ccc3O2)cc1 585267424 NNDWVJNQIVZQBY-PMERELPUSA-N 477.645 6.028 0 40 JKAB O[C@@]1(COc2ccc(Cl)c(Cl)c2)CCCN(Cc2cccc(OCCn3ccnc3)c2)CC1 585274051 UWKQFDXSBDLKLK-VWLOTQADSA-N 490.431 5.065 0 40 JKAB CN1CCCCN(C(=O)c2ccccc2)[C@H](Cc2ccccc2)COc2ccc(Cl)cc2C1=O 643561476 NSESZCNHMUKNQX-XMMPIXPASA-N 477.004 5.338 0 40 JKAB CC(C)Cc1cc(C(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2Cc2ccccc2)on1 643582097 POPDHHPAQMJEHM-MHZLTWQESA-N 495.623 6.131 0 40 JKAB CN([C@@H](c1ccccc1P(C(C)(C)C)C(C)(C)C)c1cccc2ccccc12)[S@](=O)C(C)(C)C 1857795049 IQYXPXYFJPUPIE-QRRWFCJLSA-N 495.713 8.027 0 40 JKAB CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3O)[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)O4)cc2)CC1 2037850111 YEWRVLQETPLQIL-CTUHWIOQSA-N 477.649 5.477 0 40 JKAB COc1ccc([C@H]2[C@H](Oc3ccc(Cl)cc3C)C(=O)N2c2cc(C)ccc2C)cc1OC 720667 PAXAERPSOZIFMG-DQEYMECFSA-N 451.950 5.818 0 40 JKAB CC[C@@H]1CCCCN1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 825580 GIRJCYXOQINEEL-CQSZACIVSA-N 481.316 5.582 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccc(OC)cc3)C3CCCC3)cc2c1 879515 CBNMHRMINJXBAE-UHFFFAOYSA-N 451.592 5.077 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 922084 URSCGWOSKHSJEI-MHZLTWQESA-N 494.632 5.657 0 40 JKAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)c1ccc(Cl)c(Cl)c1 992803 HXNGRGPWGCVAFL-UHFFFAOYSA-N 488.710 5.487 0 40 JKAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4cccc(C(F)(F)F)c4)ncnc32)cc1C 1346448 FYOGKAQKQHPNSI-UHFFFAOYSA-N 457.481 5.182 0 40 JKAB O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Br)cc1 1415134 CIXBPKZMECVYCI-UHFFFAOYSA-N 452.786 5.353 0 40 JKAB Cc1cc(Oc2coc3cc(OC(=O)c4ccc(Br)cc4)ccc3c2=O)cc(C)c1Cl 1775226 JEFKVTLJXTVUOF-UHFFFAOYSA-N 499.744 6.837 0 40 JKAB COc1ccc(-n2c(SCCC(C)C)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1 1776685 DGDZZUGDIGPCTE-IBGZPJMESA-N 458.649 5.691 0 40 JKAB Cc1ccc(NC(=O)Cn2cnc3scc(-c4ccc5ccccc5c4)c3c2=O)cc1Cl 1789807 QYLNRJMDSJEJHU-UHFFFAOYSA-N 459.958 5.879 0 40 JKAB C[C@@H](Oc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1)C(=O)Nc1ccccc1C(F)(F)F 1791578 HDNHJCNJXJEZJC-CYBMUJFWSA-N 497.300 6.671 0 40 JKAB CCc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)cc1 1913214 USPPSHHVFNGJLF-UHFFFAOYSA-N 497.469 5.862 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(OC)c2OC)sc2c1CCCCCCCCCC2 2088825 UAEVYRXHCBBREL-UHFFFAOYSA-N 459.608 6.024 0 40 JKAB CCOc1ccc(-c2cc(OC(=O)c3ccccc3Br)c3c(C)oc(C)c3c(=O)c2)cc1 2103595 JVCRASCFJHALDX-UHFFFAOYSA-N 493.353 6.457 0 40 JKAB biogenic CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2218928 WBCXEPURUQMDAM-QHCPKHFHSA-N 486.524 5.999 0 40 JKAB Fc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 2255198 LKEULIYCPWQMLE-XZOQPEGZSA-N 465.315 5.937 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12 2310977 HLPOTDKMLDJSLG-UHFFFAOYSA-N 462.936 7.039 0 40 JKAB COC(=O)c1c(NC(=S)NC(=O)c2cccnc2)sc2c1CCCCCCCCCC2 2316554 CWYGJOGOZMNKML-UHFFFAOYSA-N 459.637 5.276 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccccc2SCc2ccccc2F)s1 2346316 VNDSSPKLLJLUHP-UHFFFAOYSA-N 470.982 6.934 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(N4CCC(Cc5ccccc5)CC4)c23)CO1 2401862 QFPNZASNLJZMBE-RUZDIDTESA-N 453.677 6.114 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 2442538 UBHNGFJLKSVNGX-UHFFFAOYSA-N 486.931 5.509 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)c3cc(C)n(Cc4ccco4)c3C)c3ccccc3n2)cc1 2616307 MVSYBTLOFFPMLW-UHFFFAOYSA-N 494.547 6.010 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c1C 2626132 IOTRPTXRVPJXPQ-UHFFFAOYSA-N 464.566 5.113 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc3ccccc3c2)sc2c1CC[C@H](C(C)(C)C)C2 2745341 QDJLPINCYUNAFM-SFHVURJKSA-N 451.588 5.856 0 40 JKAB O=C1c2cc(Br)ccc2N[C@H](c2cccc(Oc3ccccc3)c2)N1c1cccc(F)c1 2746643 FMQQTAKZSXSJJJ-VWLOTQADSA-N 489.344 7.152 0 40 JKAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4Cl)c3n2)cc1 2770556 CLMQAVKNZPZYJG-UHFFFAOYSA-N 463.271 5.902 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F 2908784 CRSDWHZAMAIHOH-UHFFFAOYSA-N 495.935 5.850 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccccc4Cl)ncnc32)cc1Cl 2974952 YIHQSTHWUOGDAH-UHFFFAOYSA-N 459.380 7.315 0 40 JKAB O=C(CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)c1cccs1 3227812 YOUOCRFESSIEAP-UHFFFAOYSA-N 480.665 6.206 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(C)ccc1NC(=O)C1(c2ccc(Cl)cc2)CCCC1 3236543 YUDNNOKITNIOON-UHFFFAOYSA-N 499.032 5.908 0 40 JKAB O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccc(Oc2ccccc2)c1 3263743 VJIFJEJKWXPWNX-UHFFFAOYSA-N 483.364 6.312 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)COc1ccccc1-c1ccccc1 3266061 IAAUCWJSZZLSFL-UHFFFAOYSA-N 475.541 6.415 0 40 JKAB COc1ccc(OCCSc2nnc(-c3ccccc3Br)n2Cc2ccccc2)cc1 3316140 GSZFFHWHSSYPRX-UHFFFAOYSA-N 496.430 5.936 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Br)sc2c1CCCCC2 3368259 DKIFZVNAHYSGMB-UHFFFAOYSA-N 472.788 5.237 0 40 JKAB C[C@H]1CCc2c(sc3nc([C@H](C)Nc4cc(Cl)ccc4Sc4ccccc4)[nH]c(=O)c23)C1 3476712 LYTFVSLPTLZLFU-GJZGRUSLSA-N 482.074 7.087 0 40 JKAB CCOC(=O)C(C(=O)OCC)=C(Nc1ccccc1F)SCc1ccc(Cl)c(Cl)c1 4105468 LSVKCKSZJHDQJP-UHFFFAOYSA-N 472.365 5.816 0 40 JKAB COc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1 6296375 KXWVOYQDGJSRKS-UHFFFAOYSA-N 456.951 5.063 0 40 JKAB Cc1ccccc1[C@@H]1C(/C=c2\sc3nc4ccccc4n3c2=O)=C(c2ccccc2)Oc2ccccc21 8387506 VUPLKWXHXONNGM-MORHJCRNSA-N 498.607 6.353 0 40 JKAB COC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1cc(C)c2ccccc2n1 8433125 XTTWBQTZZHHSKN-UHFFFAOYSA-N 454.598 5.851 0 40 JKAB C[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(Br)cc4)c4ccccc43)c2C1 8438996 OXGDOACFLFJOIF-CQSZACIVSA-N 470.388 6.274 0 40 JKAB CCCSc1nc2ccc(NC(=O)c3sc4nc(-c5ccncc5)ccc4c3N)cc2s1 8451035 CODVUHZIQFLYHD-UHFFFAOYSA-N 477.640 6.305 0 40 JKAB COc1ccc(-c2c3c(nc4sc(C(=O)c5ccc(C)cc5)c(N)c24)CC[C@H](C(C)(C)C)C3)cc1 8451225 BEUIHPNOLWWADJ-FQEVSTJZSA-N 484.665 7.245 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1Cl 8741218 LNSBDTGRZDYGSX-MVCMDTNUSA-N 498.431 7.131 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3cccc(C)c3)CC2=O)cc1 8752536 ZIUUZYALSQMYHX-NRFANRHFSA-N 455.558 5.343 0 40 JKAB CSc1cccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)c1 8753129 JWOSUZIOOLOFCN-NRFANRHFSA-N 498.652 5.720 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)sc2ccccc12 8763289 ZCDRLVWNKHNZFH-UHFFFAOYSA-N 499.544 5.869 0 40 JKAB CCCn1c(SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nc2ccccc2c1=O 8777262 XTQRKSIMZOSCQR-CYBMUJFWSA-N 450.391 5.083 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3Cl)CC2=O)cc1 8828156 XDRMJCOUFURDTD-FQEVSTJZSA-N 490.003 6.078 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccccc2N2CCN(C)CC2)c1Cl 8832681 SCWBZTINVCYUGB-UHFFFAOYSA-N 456.801 5.033 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)Cc2ccccc2)cc1OC 8856765 YBJPNMPWDOCVHV-UHFFFAOYSA-N 472.541 5.041 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 8868830 LREGZORPEQLFOH-UHFFFAOYSA-N 478.902 5.608 0 40 JKAB Cc1cc2oc3c(c2cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C[C@H](C(C)(C)C)CC3 8870325 CUBIZPHZKUYVPO-LJQANCHMSA-N 453.648 6.991 0 40 JKAB COc1ccc(N2C(=O)/C(=C\c3ccc(Br)cc3)S[C@H]2c2ccc(C)cc2)cc1 8917139 UYJNHEGEPDNWGR-NLZIUFDSSA-N 466.400 6.586 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)cc1 8920543 XNGQNGXGRLBFHU-UHFFFAOYSA-N 458.558 7.058 0 40 JKAB C[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)c1nc(=O)c2c(-c3ccco3)csc2[nH]1 8938496 TYKNZIZVDPPTJU-MRVPVSSYSA-N 457.886 6.165 0 40 JKAB Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCC(=O)c4c[nH]c5ccccc45)nnc23)c1 9124737 NQPIUAXGHGMCDO-UHFFFAOYSA-N 479.565 5.107 0 40 JKAB COc1cc(-c2nnc(COc3c(Cl)cc(Cl)c4ccc(C)nc34)o2)cc(OC)c1OC 9157818 AQPVECMCNWINBH-UHFFFAOYSA-N 476.316 5.505 0 40 JKAB COc1cccc(NCc2nnc(S[C@H](C)c3nnc(-c4cccs4)o3)n2C2CCCCC2)c1 9209158 SBTIJFMVHDYSDX-MRXNPFEDSA-N 496.662 6.369 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1 9309474 UTAAABKQYSQOPT-UHFFFAOYSA-N 477.033 6.661 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1S(=O)(=O)Nc1ccc(OC)cc1 9319758 KHIRHDIKULDPTR-UHFFFAOYSA-N 492.601 5.076 0 40 JKAB COC(=O)COc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1-c1ccccc1 9323644 WUMXJIAACKTSEQ-UHFFFAOYSA-N 456.450 5.434 0 40 JKAB biogenic COc1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1 9328021 VVIXGCOWUNMKFO-UHFFFAOYSA-N 477.538 5.215 0 40 JKAB Cc1ccc(SCc2cc(O)nc(S[C@H](C(=O)c3ccccc3)c3ccccc3)n2)cc1 9358780 VBXZPVKIPRIIFT-VWLOTQADSA-N 458.608 6.499 0 40 JKAB O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1cc(Cl)cc(Cl)c1 9366412 UHDVOEKRJCLJJW-UHFFFAOYSA-N 479.414 5.169 0 40 JKAB COc1cccc2c1OC1(CCC(c3ccccc3)CC1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 9461522 PHGZEWYGBOBDFC-MCSXIPJESA-N 458.989 6.946 0 40 JKAB COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccccc3Cl)c2)c2ccccc12 9471643 AZOLXDGCKUJYKS-UHFFFAOYSA-N 474.948 5.048 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(OC)cc1)c1ccccc1 9508236 PNJIHMXIOZSAPO-UHFFFAOYSA-N 474.586 5.097 0 40 JKAB COc1ccc(CC(=O)Nc2c(C(=O)Nc3cccc(Cl)c3)oc3ccccc23)cc1OC 9518328 QMUQYSAQYDJONC-UHFFFAOYSA-N 464.905 5.537 0 40 JKAB O=C(CSC1=NC2(CCCCCC2)N=C1c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 9599189 QLNYGITVGFEPBL-UHFFFAOYSA-N 494.875 7.270 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C2CCCCC2)cc1 9631722 HUNZPUXTPPMISI-GOSISDBHSA-N 450.608 5.428 0 40 JKAB O=C(CSc1ccccn1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 9635459 PQKVUVXORSBDBO-KRWDZBQOSA-N 490.448 5.272 0 40 JKAB O=C1CC[C@@]2(C(=O)OCc3cc(F)cc4c3O[C@H](c3ccccc3)OC4)Sc3ccccc3N12 9665458 BKNUMZYRKMGQOF-RSXGOPAZSA-N 477.513 5.106 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1cccc(Cl)c1Cl 9667857 JMEJJQDUEJYVOJ-NCMKUFGYSA-N 499.191 5.897 0 40 JKAB Cc1ccc(C)c(OCCSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c1 9833647 OYNGSALURQXSMS-UHFFFAOYSA-N 462.640 6.114 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccccc2)c1 9834444 DCKKAMOWHUCUPT-UHFFFAOYSA-N 469.566 5.539 0 40 JKAB O=C(NCCCCCc1nc(-c2cccs2)no1)c1ccc(NC(=O)c2cccs2)cc1 9930138 GAPRRPPNYWCJCX-UHFFFAOYSA-N 466.588 5.255 0 40 JKAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCC(CCN4CCC(C)CC4)CC3)C2=O)cc1 9933880 UZOSVQBRMOEBOE-HHHXNRCGSA-N 483.697 5.112 0 40 JKAB C[C@@H](c1nnc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)cc1)N1CCCCC1 9952434 YTGHMDXLUWMAQJ-KRWDZBQOSA-N 464.570 5.296 0 40 JKAB CC(C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccncc2)c2nc3ccc(Cl)cc3s2)cc1 10254405 AQQFSGHAFUJKJT-UHFFFAOYSA-N 486.018 5.374 0 40 JKAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 10371618 SRFSLULNEWCVSY-KRWDZBQOSA-N 475.035 5.593 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(c2cccc(Cl)c2)CC1 12322291 INUNAVLYGJGSLG-SANMLTNESA-N 475.976 5.348 0 40 JKAB Cc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3ccc(C)cc3)C2)cc1 12436649 XVFMQZFQIXAVSB-LJAQVGFWSA-N 489.022 7.923 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)c2n1 12520647 JQZIUZYLLSQKFP-HXUWFJFHSA-N 489.790 5.522 0 40 JKAB O=C(COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)NCCC1=CCCCC1 12650131 AAOIYJCHTDTQDW-UHFFFAOYSA-N 493.401 5.828 0 40 JKAB c1ccc(-c2cc3c(N4CCN(Cc5ccco5)CC4)nc(-c4ccccn4)nc3s2)cc1 12777147 OLFAZEKRUUIBHL-UHFFFAOYSA-N 453.571 5.336 0 40 JKAB CCc1ccccc1N(C(C)=O)c1nc(CN2CCC(c3nc4ccccc4s3)CC2)cs1 12913374 IVTXVHYJCUIXSV-UHFFFAOYSA-N 476.671 6.379 0 40 JKAB Cc1ccccc1NC(=O)Cn1c(CN2CCC(C)CC2)nc2scc(-c3cccs3)c2c1=O 12928419 KRLZDKJSKWOUNA-UHFFFAOYSA-N 492.670 5.366 0 40 JKAB CCCCc1noc([C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)n1 13010600 JAJAIJJPXFXZTJ-HZPDHXFCSA-N 452.584 5.184 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(CCOc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C 13038394 USVHNKGORSQXAC-UHFFFAOYSA-N 487.644 5.495 0 40 JKAB CCOc1ccc(-c2nn(CN(C)Cc3ccccc3C)c(=S)n2-c2ccccc2F)cc1 13073533 YPGGETFUCLTWHO-UHFFFAOYSA-N 462.594 6.006 0 40 JKAB C[C@@H](Sc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)C(=O)NC1CC1 13112288 MDERBRJKZNVOGP-CYBMUJFWSA-N 450.951 5.364 0 40 JKAB COc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)cc1Cl 13135008 RTXLCAYRZYIRII-UHFFFAOYSA-N 465.358 5.079 0 40 JKAB Cc1ccc(O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1 13407883 SBTHHXGXXIXSNQ-HTPUTFLASA-N 476.789 9.784 0 40 JKAB biogenic CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 13497672 PDNQWXRZSKROKA-DEOSSOPVSA-N 466.628 5.388 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1 13498189 UAQXDOMWEZROQU-AREMUKBSSA-N 496.604 5.280 0 40 JKAB CCOc1cc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O 13607449 ZKTHAUVEDZILFI-RIEVBORMSA-N 493.431 5.405 0 40 JKAB CC(C)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13681396 UZJGUJFADDPOOC-QHCPKHFHSA-N 470.978 5.058 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1cccc(OCc2ccccc2)c1)c1ccccc1 13684635 NEEREUAKYIAEQV-OAQYLSRUSA-N 450.538 6.009 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 13955578 SOWYSERRIGAIQM-UHFFFAOYSA-N 455.714 6.709 0 40 JKAB FC(F)Oc1ccc(-c2cc(-c3ccc(OC(F)F)cc3)n(Cc3ccc(Cl)cc3)n2)cc1 13960786 UJLJGYGFEORBLI-UHFFFAOYSA-N 476.857 7.122 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 14278526 ZKDWRSRVWQSSLK-FYWRMAATSA-N 496.998 7.418 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 14396145 AJXZTDGFLOVJHT-HNNXBMFYSA-N 479.385 5.509 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1C 14398311 ILVARUZAJHAPQS-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB COc1ccc(OCc2nc3c(s2)C[C@]2(C)CC[C@@H]([C@H](C)C(=O)N4CCCC4)[C@H](O)[C@H]2[C@@H]3C)cc1 15709052 OHJYZBPATDIPTM-VPIACMIQSA-N 498.689 5.042 0 40 JKAB biogenic,in-vitro O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16037699 NDGDTVJOLCAILI-KEZOAJOQSA-N 489.358 5.392 0 40 JKAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N23)cc1 16042265 CIIFUZRGTLOEED-UHSQPCAPSA-N 481.571 5.316 0 40 JKAB biogenic CCOc1cc([C@H]2NC(=O)c3c(sc(C)c3C)N2)ccc1OC(=O)c1cccc2ccccc12 16185150 YTBKDYCGTZXFJD-DEOSSOPVSA-N 472.566 5.990 0 40 JKAB COc1cc(CNCCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16195604 XLAOQVADSSQAPY-UHFFFAOYSA-N 495.244 6.676 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1 16283130 KIDJLCSEYYIJNW-UHFFFAOYSA-N 455.004 6.568 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c([nH]c4ccccc43)c2=O)cc1 17052107 JKQCXTMKCOOKEJ-UHFFFAOYSA-N 474.973 5.560 0 40 JKAB COc1ccc(Cc2nnc(SCc3nnc(-c4ccc(C(C)(C)C)cc4)o3)o2)cc1OC 19929178 KWHNVCYEALLXEI-UHFFFAOYSA-N 466.563 5.317 0 40 JKAB O=C(NC(Nc1ncc(Cl)cc1Cl)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1 19944295 RRNLDVKKYUJGGR-UHFFFAOYSA-N 466.596 5.705 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 19946911 NZSDDOXFGLVMLR-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 20050006 VVHLAFSLANFZHA-UHFFFAOYSA-N 464.587 5.229 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)c2cc(C)cc(C)c2)cc1 20235167 RGCNWYURLHGYTB-UHFFFAOYSA-N 490.669 5.288 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)c1 20412608 NYKYLFLYBQTEJO-UHFFFAOYSA-N 472.029 5.094 0 40 JKAB O=C1C[C@H](c2ccc(F)cc2)Cc2nc3nc(SCc4ccc(Br)cc4)nn3cc21 20671496 KKUVZADMXJWKKN-OAHLLOKOSA-N 483.366 5.231 0 40 JKAB CN1CCc2nc3sc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(N)c3c(-c3cccs3)c2C1 20814553 NDDQHAPLZYVBEW-UHFFFAOYSA-N 478.687 5.294 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)no2)cc1 20896738 LRDMWZDKFAOHDN-UHFFFAOYSA-N 487.581 5.473 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1C 21306121 ZKPMWGOIQZXOKG-MRXNPFEDSA-N 493.412 5.817 0 40 JKAB Clc1ccccc1COc1ccc(Br)cc1CNC1C2CC3CC(C2)CC1C3 22073812 YHQVOHICJOYSDF-UHFFFAOYSA-N 460.843 6.596 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccc(C)cc1 22518845 YMUIHBZDTOPZLC-QHCPKHFHSA-N 450.604 5.602 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc(C)c(C)c2)cc1 22562440 DYQSILOZEYAQTQ-UHFFFAOYSA-N 456.369 6.634 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)COc1cc(C)ccc1C(C)C 22565460 ZNAYWCCQIYRDIF-UHFFFAOYSA-N 458.558 6.570 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1 22576415 HSASPPVUBQLKDZ-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 24828584 SBRPMLPRVYWCLL-UHFFFAOYSA-N 450.947 5.475 0 40 JKAB Cc1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1C 32641076 AOTVBTFWDYCEAZ-PKOBYXMFSA-N 488.984 5.251 0 40 JKAB Cc1cc(SCC(=O)Nc2cccc3ccccc23)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087604 YNTMQPZJBOKBBR-UHFFFAOYSA-N 491.638 5.212 0 40 JKAB Cc1ccc(C)c(NC(=O)CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)c1 33502806 RVLPYQZSJSQJRA-HZHRSRAPSA-N 459.546 5.558 0 40 JKAB CCCCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=S)cc1 35039762 QFUOZXGWBRILPC-HMAPJEAMSA-N 488.461 8.002 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccccc3CC)=NC2=O)ccc1OCc1ccccc1Cl 35042842 SSKDKWOGQMEUKS-PCLIKHOPSA-N 493.028 6.963 0 40 JKAB O=C(O)c1cc(-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)nc2ccc(Cl)cc12 36636095 PLSGHOZMBYJMSB-UHFFFAOYSA-N 485.767 7.551 0 40 JKAB COc1ccc2[nH]cc(CCn3ccc4c(cnc5c(-c6ccc(Cl)cc6)c(C)nn54)c3=O)c2c1 40397673 GYBRVXBXKDNPSI-UHFFFAOYSA-N 483.959 5.406 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc(F)cc3)[C@H]2c2ccc(Br)cc2)cc1 40485529 RZAMISPMVFQVMF-QFIPXVFZSA-N 468.322 5.650 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CC(c3ccccc3)c3ccccc3)c2)cc1 44845590 BVBBKTPTVJFJSC-UHFFFAOYSA-N 461.605 7.376 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)ccc3Cl)oc2c1 57335618 RDLFBKZEKLIJIM-UHFFFAOYSA-N 499.792 7.015 0 40 JKAB O=C1[C@@H]2[C@H](c3ccccc3)CC[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 59475090 MARMYPJJDQYSAR-CJRSTVEYSA-N 460.371 5.916 0 40 JKAB Nc1c(-c2nnc(SCc3cccc(Cl)c3)n2Cc2ccco2)sc2ncccc12 64370114 QKDRBVPWENJZTD-UHFFFAOYSA-N 453.980 5.724 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)cc1 67216552 INKUEQAJDPMGOW-UHFFFAOYSA-N 471.991 5.230 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4cc(F)ccc4F)ncc3S2(=O)=O)cc1 67260178 UBNFGCVNHFPUCT-UHFFFAOYSA-N 495.576 5.731 0 40 JKAB CCOc1c(Br)cc(Br)cc1CNc1ccc(Cl)cc1Cl 70138218 BEILVFDLIYCJPX-UHFFFAOYSA-N 453.989 6.529 0 40 JKAB O=C(Nc1sc(-c2ccc(Oc3ccc(Cl)cc3)cc2)nc1-c1cccs1)c1ccco1 82087244 AFQGCXMKBLWUKS-UHFFFAOYSA-N 478.982 7.830 0 40 JKAB COc1ccc(C(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)cc1Br 85681896 VHTNIQNYSXDYKW-UHFFFAOYSA-N 457.324 5.171 0 40 JKAB CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CCC(=O)[C@](C)(CO)[C@@H]2CC4)O1 96023808 KHSHJGYTLGFEMC-LBQQCSDXSA-N 456.667 5.804 0 40 JKAB biogenic CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Oc1nnc(OC)c2ccccc12)c1ccnc2ccc(OC)cc12 96125877 QYAGUVQGBVMPOM-OJQLMSSBSA-N 484.600 5.436 0 40 JKAB COc1cc(-c2coc3ccc(OCc4cc(F)cc5c4OCOC5)cc23)cc(OC)c1OC 96221439 VOCIYYVAEDYTKO-UHFFFAOYSA-N 466.461 5.710 0 40 JKAB biogenic Cc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1C 101353288 AHWVRBXMXAHJKZ-FXSPECFOSA-N 461.949 5.591 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4nc(C(F)(F)F)nn4[C@@H](c4ccccc4)C3=C(O)C2)cc1OC 102703394 UWFNKIJQZBHGTC-VFNWGFHPSA-N 470.451 5.379 0 40 JKAB CN(CCCc1cc(-c2ccccc2)no1)C(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 104196667 MIRNRSPJOYAFBJ-RDNZODCXSA-N 457.412 5.467 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1 106937368 UZZUYCDCTSYUMD-GGAORHGYSA-N 463.331 5.478 0 40 JKAB C[C@H]1CN(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)C[C@@H](C)C3)C[C@H](C)O1 195528691 IUNYWLBEPKSFKE-QIYFVYAQSA-N 484.596 5.150 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 222628670 IJMPZXGJMZOSQW-UHFFFAOYSA-N 476.407 6.479 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 222703294 JQJALOORNPMNTI-HXUWFJFHSA-N 455.813 5.521 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 222777947 MGPISKGXPXZVAH-NDEPHWFRSA-N 474.620 5.397 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 223084594 SPPKEKQXXWBNQJ-UHFFFAOYSA-N 496.698 5.241 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(C)cc1 223148084 WIHXXMDILABPDZ-MOPGFXCFSA-N 491.495 5.572 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)ccc2C)c1 223182551 NHDHESIFBJVOFQ-HXUWFJFHSA-N 462.615 5.392 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(CC)cc1 223262592 GOTRWFGMDKGMOU-NDEPHWFRSA-N 456.630 5.266 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 223314600 IKAOPGNGFAWWKK-YWEHKCAJSA-N 456.630 5.401 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)cc1 223347611 ZDATYVNYKAUSJE-IURUZKCNSA-N 486.637 6.170 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 223451911 XFAZFBDPJBGXHC-JOCHJYFZSA-N 495.516 6.506 0 40 JKAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223557885 CEXQEAQJMMNKAV-GOSISDBHSA-N 481.489 5.603 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Br)c2)cc1 223868603 GLXHITZBEBKMBA-PKTZIBPZSA-N 491.414 5.518 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 223948693 QSXPNDXDJYDFDP-QHCPKHFHSA-N 495.060 5.445 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1ccc(Sc2ncccn2)nc1 223979675 WSUUIFYPIRVYAE-UHFFFAOYSA-N 456.040 5.475 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1ccc(N2Cc3ccccc3C2)nc1 224004082 VBSYTWSEOYVJFA-UHFFFAOYSA-N 477.077 6.444 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 224023515 APBGKZBVTJXIAK-MHZLTWQESA-N 474.670 5.562 0 40 JKAB COc1ccc(CN(C(=O)CCc2cccc3ccccc23)[C@@H](C)C(=O)NC2CCCC2)cc1 224073296 SGSGUHYFZJMECC-NRFANRHFSA-N 458.602 5.257 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)c1 224222461 QOZPOTMOSYADDU-LOSJGSFVSA-N 469.566 5.614 0 40 JKAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1COc1ccc(C)c(C)c1 224289661 BMWRSSGDGNHPNA-UHFFFAOYSA-N 487.337 5.748 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 224367858 INFVGOCYQOSOKR-XMMPIXPASA-N 456.627 5.234 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 224377579 AWOXJIDRGGKTIH-IZZNHLLZSA-N 482.609 5.871 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224639965 JGNHVJASVXNMRR-RUZDIDTESA-N 464.650 5.272 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl 224729124 RBRDMGNGQUSBSS-QGZVFWFLSA-N 491.857 5.511 0 40 JKAB COc1cc2c(cc1S(=O)(=O)Nc1cccc(C(=O)c3ccc(C(C)(C)C)cc3)c1)CCCC2 224800496 LTJZMKZVXRYHTI-UHFFFAOYSA-N 477.626 5.903 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1ccc(Cl)c(Cl)c1 224898997 YMPRLQQKSGQLAL-UHFFFAOYSA-N 495.403 5.071 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 224903138 FDJWXODPBIDXPR-INIZCTEOSA-N 481.851 6.056 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224904466 HEPSESWLMBXRCJ-QGZVFWFLSA-N 479.448 5.613 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)ccc1Br 224919541 KUBCHFUTYYHTLE-DHIUTWEWSA-N 490.430 5.515 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2cc(Br)ccc2OC)cc1 224951056 WQGQBFJFJCJVHL-UHFFFAOYSA-N 498.782 5.713 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1NS(=O)(=O)c1ccccc1 225151000 YIFLNXDSRQYZGX-UHFFFAOYSA-N 481.599 5.005 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 225153188 DGVITARCDAYQQY-VWLOTQADSA-N 455.042 5.756 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 225212844 VXXGRAGEAOMTAU-SJORKVTESA-N 451.007 5.293 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 225279112 BNPLMMCDANMUIO-JOCHJYFZSA-N 465.034 5.685 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1NC(C)=O 225317198 CQSXOQSNTPQAEB-RPBOFIJWSA-N 477.634 5.225 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cccc(Cl)c1 225377782 YOZUIOKPJARJAP-DEOSSOPVSA-N 457.014 5.018 0 40 JKAB CC(C)CSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)s1 225412648 JPRHQUJTIWYLAF-UHFFFAOYSA-N 459.468 5.444 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=S)Nc2ccc(Cl)cc2)cc1OC 225465148 OPGZRNMPFVIBPJ-UHFFFAOYSA-N 469.994 5.139 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 225559388 UCPORVKFJJKETL-MBSDFSHPSA-N 479.061 5.743 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)N[C@H](C)CC)cc1OCC 225579512 NVYYRPSVJIJOQW-RDGATRHJSA-N 482.665 5.447 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225587422 PHNGYBSKKZCEKV-NDEPHWFRSA-N 470.657 5.611 0 40 JKAB S=C(NCCCSCc1ccc(Cl)cc1)Nc1ccc(CSc2ccccc2)cc1 225609596 SXSWDNXWFQMEON-UHFFFAOYSA-N 473.132 7.242 0 40 JKAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)NC(c1ccccc1)c1ccccc1 225821085 XECUQRLIGJNLDP-UHFFFAOYSA-N 462.347 5.338 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C 253590093 PYXFVCFISTUSOO-FKHIRPLBSA-N 460.743 6.501 0 40 JKAB endogenous,in-man COc1cccc(C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)c1OCc1ccccn1 257329030 XICMPYQMUHQHIH-QFIPXVFZSA-N 467.569 5.312 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1 408554564 CBMRNEQRJFFAMV-UHFFFAOYSA-N 465.358 5.445 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccccc1F 408597120 WLMDNLIQQOZELJ-UHFFFAOYSA-N 463.376 5.214 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)Cc1ccc(Cl)c(Cl)c1 408620219 KSXGVWFWEBIPFV-UHFFFAOYSA-N 495.453 5.545 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4)c3)ccc21 408620575 PIQZQFSLZIUMLW-UHFFFAOYSA-N 483.593 6.176 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccc(F)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 408634758 UARPXBLDQWYQJG-BKUYFWCQSA-N 482.920 6.326 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408635428 BBOXDHSKPSVTOA-UHFFFAOYSA-N 477.269 6.753 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4cccs4)CC3=O)cc2)c1 408637427 KHEJZFVQDUIIGX-LJQANCHMSA-N 477.582 5.751 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(C)c2)cc1C 408674993 OJZXWUNUDNWINN-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB O=C(c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1)N1CCCCCC1 408680526 HWWXCPKLMKDVCY-XQOSCOKLSA-N 476.576 5.099 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)C(=O)[C@H]2C1 408687633 UZOHBGOBBXIRHU-IRXDYDNUSA-N 462.855 5.457 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nc2-c2ccccc2)c1 408698918 SWBALMWNDSRAKE-UHFFFAOYSA-N 489.417 6.689 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1 408705999 SLCWYKNIQJOUHH-HNNXBMFYSA-N 479.385 5.509 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1 408728114 VSJWTDIGDSPBAW-UHFFFAOYSA-N 456.567 5.572 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)S1 408811825 RTIVUZUMFGNFDD-UHFFFAOYSA-N 479.553 5.493 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1c1ccccc1Cl 409070961 NTVKNQAQUVHPEC-NHDPSOOVSA-N 490.795 7.467 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3ccccc32)cc(Br)c1OCc1ccc(C)cc1 409112013 AJXOHYDBPAWMET-NDENLUEZSA-N 464.359 6.228 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)C1=O 409136754 ZFQHGTRPFVTBBT-UKWGHVSLSA-N 473.367 6.036 0 40 JKAB O=C(NCCSc1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409167046 IBYIHJLYBDSFBG-DHYWSWINSA-N 454.639 6.505 0 40 JKAB O=C1S/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)N1Cc1ccccc1F 409174328 SAXCVKBGSMPAIQ-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O 409180878 TVZGCLBLVGGWKL-CIAFOILYSA-N 466.946 5.485 0 40 JKAB O=C(OCc1ccc(Cl)cc1)c1ccccc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 409184206 YGNKZHWAWBUUJO-UHFFFAOYSA-N 460.700 5.804 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1cccc(Cl)c1 409184638 YIIKEGPLXAOQBM-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1 409208491 BZJPUTQNUABKEU-ITYLOYPMSA-N 452.579 6.277 0 40 JKAB CCOc1ccc(NCc2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(OC)c2)cc1 409271128 JYZJCJRGGFKBCD-UHFFFAOYSA-N 499.405 5.794 0 40 JKAB O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)Cc1ccccc1F)CC2 643558491 OCLJVRVGMOWTIP-UHFFFAOYSA-N 472.988 5.013 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)c1 1083102838 IHGYPYUAAGXPGH-INIZCTEOSA-N 473.356 5.725 0 40 JKAB CCc1ccc(/N=c2\oc3c(OC)cccc3cc2-c2n[nH]c(=Nc3cccc(OC)c3)s2)cc1 1889249503 LZCOWMPJMFFPRV-FVDSYPCUSA-N 484.581 5.929 0 40 JKAB Cc1cc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1 646565 OYYOVNLOICFNQB-UHFFFAOYSA-N 475.521 5.449 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)Nc1cccc2ccccc12 862439 HSCMTGYRFXUTHW-UHFFFAOYSA-N 460.342 5.839 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1 1333542 DLSUVVKEQQKNMR-HSZRJFAPSA-N 452.576 5.182 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1 1336103 GFUJCVCDYMHAGD-RUZDIDTESA-N 464.587 5.310 0 40 JKAB COc1ccc2nc(Cl)c(CN(Cc3cccc(C)c3)C(=O)COc3ccccc3)cc2c1 1339505 HNNYIYFSPFXGCO-UHFFFAOYSA-N 460.961 5.813 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCc2ccccc2[C@H]1Cc1ncc(C(F)(F)F)cc1Cl 1396894 RXDNVIKITNBMAH-OAQYLSRUSA-N 465.302 6.390 0 40 JKAB CC(C)(C)CC(C)(C)Nc1nc(NC(C)(C)CC(C)(C)C)nc(NC(C)(C)CC(C)(C)C)n1 1571229 DBUFHHJVYLAZLZ-UHFFFAOYSA-N 462.771 7.752 0 40 JKAB O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)c1 2188011 LFDIMQMZPHWGRF-UHFFFAOYSA-N 466.349 6.661 0 40 JKAB Cc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)ccc1Br 2199241 KPEHBZDCMQGMEY-UHFFFAOYSA-N 475.393 5.307 0 40 JKAB Cc1cc(-n2c(-c3ccc(C(C)(C)C)cc3)nc3nc4ccccc4nc32)ccc1Br 2230906 CISPPZUCRNKPOB-UHFFFAOYSA-N 471.402 7.004 0 40 JKAB CCOC(=O)[C@]1(C)C=C(Nc2cccc(C(F)(F)F)c2)C(=O)N1c1cccc(C(F)(F)F)c1 2332726 BLOUFBMHAOXECJ-FQEVSTJZSA-N 472.385 5.389 0 40 JKAB CC(C)c1ccc([C@@H](Nc2ccccc2)[P@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1 2374203 NDJSHYUDDQBHNA-LWQYYNMXSA-N 490.628 7.940 0 40 JKAB CSc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 2436565 BFXGAWZOEWEZHZ-OAQYLSRUSA-N 477.611 5.623 0 40 JKAB COc1ccccc1-c1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccc(Cl)cc1 2444483 NFTJHLSYRALILU-UHFFFAOYSA-N 476.816 7.195 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 2475890 VUJLUDFOESRLRP-CZUORRHYSA-N 482.821 5.317 0 40 JKAB CCOc1ccc(-c2nnc3c4cc5c(cc4n(Cc4ccc(Cl)cc4)cc2-3)OCCO5)cc1 2693386 LKPVASMILHOLKH-UHFFFAOYSA-N 471.944 6.075 0 40 JKAB O=C(c1sc2ccccc2c1Cl)N1c2ccnn2[C@H](C(F)(F)F)C[C@@H]1c1ccccc1 2785857 OJMKWLVUHFONCS-WBVHZDCISA-N 461.896 6.646 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCc2nc3ccccc3s2)ccc1Cl 3247948 RLIIXBRKKXUYOT-UHFFFAOYSA-N 472.975 5.132 0 40 JKAB CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1cc(-c2ccco2)nc2ccccc12 3254738 JSLCEGXNUFCMBJ-UHFFFAOYSA-N 489.475 5.472 0 40 JKAB COc1ccccc1-c1nnc(SCc2ccc(Br)cc2F)n1CCc1ccccc1 3284589 VNTNKEOQYSVNMS-UHFFFAOYSA-N 498.421 6.390 0 40 JKAB CCc1cccc2c(C(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3C(C)C)c[nH]c12 3291485 PXNDURRPPZPAKD-UHFFFAOYSA-N 481.625 6.471 0 40 JKAB O=C(CNc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1cccc(C(F)(F)F)c1 3307327 MWHBOSJKBNXFQN-UHFFFAOYSA-N 481.396 6.027 0 40 JKAB Cc1cccc(Oc2ccccc2NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)c1 3422140 UBWHRPZIXRDHJK-AREMUKBSSA-N 450.538 5.767 0 40 JKAB Cc1cc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)c(C)n1C[C@H]1CCCO1 3442654 DUCGYEDSGQSTOJ-LJQANCHMSA-N 493.654 5.234 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4C)nc3c2)c1 4089919 DPKFRGYGVNQZMA-UHFFFAOYSA-N 473.598 6.417 0 40 JKAB COc1ccc(N[C@H]2Oc3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2C)OCO4)cc1 5741774 MQCLPRQZBLMVHK-WXWDTJSGSA-N 479.529 5.048 0 40 JKAB Ic1ccc(Nc2nc(NC3CCCCC3)nc(NC3CCCCC3)n2)cc1 6444963 ZGDYRSAHYZREKM-UHFFFAOYSA-N 492.409 5.709 0 40 JKAB C1CCC(SCCSc2nn3c(SCCSC4CCCCC4)nnc3s2)CC1 8443509 ZWHURLAODGMXHR-UHFFFAOYSA-N 474.812 6.502 0 40 JKAB C[C@H]1CC[C@@H]2[C@H](CC[C@H](C)N2C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)C1 8444841 OYOKCOXTBXCBKO-FWTHMSADSA-N 482.550 5.943 0 40 JKAB COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccco4)=NN32)cc1Br 8717621 CCSRSYCZFLHYJL-VGOFRKELSA-N 455.308 5.302 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cc(C)ccc4C)C3)nc3ccccc32)cc1 8752985 SEDOISFLJNLQMB-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(CC)cc1 8765815 COGVZNTXDSCYPO-UHFFFAOYSA-N 457.548 5.002 0 40 JKAB COc1cc(NC(=O)c2cc(Br)ccc2OC)ccc1NC(=O)c1cccs1 8832301 NQPHMXXMRNJSPO-UHFFFAOYSA-N 461.337 5.032 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)CN3CCC(C)CC3)sc3c2CC[C@H](C(C)(C)C)C3)c(C)c1 8918711 UWXXFEJOOAEHJO-NRFANRHFSA-N 495.733 6.439 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nnc1-c1cccs1 8965849 WVTKUOGUKAQSQM-OAHLLOKOSA-N 469.617 5.151 0 40 JKAB Cc1ccc(NCc2ccc(N3N=C(c4ccccc4)C(C)(C)[C@H]3c3ccccc3)cc2)c(C)c1 9009905 XLEYFYFQMTYPJI-WJOKGBTCSA-N 459.637 7.907 0 40 JKAB CCn1c(S[C@@H](C)C(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)nnc1-c1ccco1 9056518 ZLPRZRGSKAYUOW-KXBFYZLASA-N 495.992 5.663 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1cccc(Cl)c1 9086104 SWSDDKPVFNDNEN-QFIPXVFZSA-N 450.007 5.962 0 40 JKAB CCCCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 9130346 RBFRMMBEFZLAKJ-QFIPXVFZSA-N 485.577 5.094 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)NCc3ccc(OC)cc3)nnc2-c2cccc(C)c2)cc1 9163069 LHKBFYJNRVCUID-UHFFFAOYSA-N 488.613 5.059 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)cc1 9215619 MYJFTGOJXDEEJA-HSZRJFAPSA-N 480.347 5.896 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)COc3ccc(Nc4ccccc4)cc3)n2)cc1 9224013 YESDSAMLFFJPHA-UHFFFAOYSA-N 472.570 5.207 0 40 JKAB COc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238110 RSFMNIJRRFRJAY-NHCUHLMSSA-N 477.977 5.005 0 40 JKAB COc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)c1 9238114 SBXGKXRYUTXEPX-RTWAWAEBSA-N 477.977 5.005 0 40 JKAB COc1ccc(-n2cnc3cc(Nc4nnc(-c5ccc(C)cc5)c5ccccc45)ccc32)cc1 9246564 QYOSMRVEFSNPHD-UHFFFAOYSA-N 457.537 6.696 0 40 JKAB CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(-c4ccc(Cl)cc4)n3)c2)CC1 9281865 UUYSPPMHCWYPLN-UHFFFAOYSA-N 491.034 5.094 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2c3c(nc4ccccc24)CCCCC3)cs1 9283256 YCGIPVWKPZSCOG-UHFFFAOYSA-N 485.609 5.807 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2-c2ccc(Cl)cc2)cc1 9309277 HPODFSYCJFCBTF-UHFFFAOYSA-N 478.961 5.356 0 40 JKAB O=C(CCOc1ccccc1)Nc1ccc(Cc2ccc(NC(=O)CCOc3ccccc3)cc2)cc1 9363733 VDWAAHMIUMYJJJ-UHFFFAOYSA-N 494.591 6.093 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9396438 AKGOPQKVVXIKGC-IBGZPJMESA-N 495.668 5.809 0 40 JKAB COCCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc2c1=O 9413014 VEFQOBOCZUELBD-UHFFFAOYSA-N 489.622 5.355 0 40 JKAB Cc1nnc(Sc2nc(CSc3ccc(Br)cc3)nc3sc(C)c(C)c23)o1 9459956 NDATTWSJUUSGRH-UHFFFAOYSA-N 479.450 6.206 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NCC12CC3CC(CC(C3)C1)C2 9493285 FMEZVGVLSILHPF-UHFFFAOYSA-N 462.619 5.011 0 40 JKAB C[C@@H](Sc1nnc2n1CCCCC2)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 9633989 ZRWONHKQXPSPTF-MRXNPFEDSA-N 463.632 5.324 0 40 JKAB COc1ccc2c(CC(=O)O[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)coc2c1 9665804 POILGARSAQQVIZ-NSHDSACASA-N 455.816 5.227 0 40 JKAB CCc1sc(NC(=O)c2cc3cccc(OC)c3oc2=O)nc1-c1ccc(-c2ccccc2)cc1 9679103 ZJPGJCKTXYCPLF-UHFFFAOYSA-N 482.561 6.407 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(Nc3ccccc3Cl)s2)cs1)c1ccccc1F 9835719 IJMFQGZNYKBVEN-UHFFFAOYSA-N 492.026 6.508 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(Cc2cccs2)n1C1CC1 10021605 VJURGIUYECVAFT-AWEZNQCLSA-N 469.661 5.187 0 40 JKAB c1ccc(CN2CCC([C@@H]3Nc4ccccc4C(c4ccccc4)(c4ccccc4)O3)CC2)cc1 12376406 APIJLMWKWCHWJI-WJOKGBTCSA-N 460.621 6.659 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1sccc1C 12478107 BXQFXPXJUKXPQJ-VWLOTQADSA-N 496.698 5.888 0 40 JKAB CCOc1ccc(C2=Nc3ccc(Cl)cc3C(c3ccc(N4CCOCC4)cc3)=NN2)cc1 12497814 RRWNUDBWVYAAJG-UHFFFAOYSA-N 460.965 5.009 0 40 JKAB CCOc1ccc(-c2cc(OC)c3c(C)oc(C)c3/c(=N/c3ccc(OC)c(OC)c3)c2)cc1 12662226 KQDONHGAPDOAFS-BYNJWEBRSA-N 459.542 6.374 0 40 JKAB biogenic CCOc1cc2c(cc1CN[C@@H](C)c1nc3scc(-c4cccs4)c3c(=O)[nH]1)O[C@H](C)C2 12769827 CZXNSCWUBBGTJO-KGLIPLIRSA-N 467.616 5.286 0 40 JKAB CCOc1cc2c(cc1CN[C@@H](C)c1nc3scc(-c4cccs4)c3c(=O)[nH]1)O[C@@H](C)C2 12769832 CZXNSCWUBBGTJO-KBPBESRZSA-N 467.616 5.286 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)c(C)c(C)c1C 12781574 RPVMKYHMXQVSPJ-UHFFFAOYSA-N 499.658 5.120 0 40 JKAB COc1ccc([C@@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@@H]2C(=O)Nc2ccccc2)cc1 12861645 CVUUJMWVPAQYQK-VXKWHMMOSA-N 474.607 5.400 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(C)cc(-c3ccccc3)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1 12955014 KEWIWBWNCGSQIM-UHFFFAOYSA-N 498.431 6.320 0 40 JKAB Cc1ccc(SCC(=O)OCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)c(C)c1 13096111 WMGPIUBBHRNWEV-UHFFFAOYSA-N 470.015 6.422 0 40 JKAB CCCn1c(SCC(=O)c2cc(C)n(CCc3ccccc3)c2C)nnc1-c1ccncc1 13112292 KGLWRSJTAZZHIQ-UHFFFAOYSA-N 459.619 5.386 0 40 JKAB O=C(Nc1ccc(OC(=O)c2cccc(I)c2)cc1)c1ccc(Cl)cc1 13114501 AMPRIAPBGGMOEQ-UHFFFAOYSA-N 477.685 5.416 0 40 JKAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 13125931 PSPIMEDGESTONF-UHFFFAOYSA-N 468.557 5.039 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)c3ccc4c(c3)-c3ccccc3C4)c2n1 13148997 MGUSZRILWUULTM-UHFFFAOYSA-N 492.358 6.226 0 40 JKAB CCOCCCN(C(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccc1Cl 13497169 CREIRRFYFSQKHY-QFIPXVFZSA-N 463.043 5.461 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 13499365 YYLJWRRVQISCJQ-RUZDIDTESA-N 488.636 5.212 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499549 WJVPWAHFTZXOKQ-XMMPIXPASA-N 464.658 5.563 0 40 JKAB CCc1cccc(C)c1N1C(=O)C[C@H](Sc2ccc(NC(=O)C3CCCCC3)cc2)C1=O 13578955 YFQLKDJBJNRXIO-QFIPXVFZSA-N 450.604 5.500 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c1 13674141 WIYINJVJOAUHJU-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13676909 VEBSYNWOJDQQIA-GFCCVEGCSA-N 496.243 5.481 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 13871328 PKSVJXJDVOZNDI-AWEZNQCLSA-N 464.513 5.267 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cccc(NC(=O)C(C)C)c3)o2)cc1Cl 13946142 QBWHMTWVRUTSCK-ZRDIBKRKSA-N 482.005 6.029 0 40 JKAB COc1ccc(-c2cc(NC(=O)CCC(=O)c3ccc4c(c3)OCCCO4)ccc2OC)cc1 13986782 MTAXJMYWQZAVKR-UHFFFAOYSA-N 461.514 5.134 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 14155819 DKYIHEWEBMCGDQ-UHFFFAOYSA-N 450.604 5.790 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1ccc(Cl)c(C)c1 14272326 QMKYBGHUJFSFCT-UHFFFAOYSA-N 464.949 6.606 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 14273062 BQTLYXBIPMCZOF-UHFFFAOYSA-N 465.303 5.709 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc1Cl 14275561 QVXCKJYTKXFRMR-UHFFFAOYSA-N 479.989 6.291 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=O)COc4ccc(C5CCCCC5)cc4)ccc3Cl)oc2c1 14277826 UWHUAAYXQASWOI-UHFFFAOYSA-N 474.988 7.522 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(Cl)cc(Cl)c3)ccc2C)cc1 14361012 VCUHVBCLOYBWPU-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Br)c(C(C)C)cc3-c3[nH]c4ccc(F)cc4c3[C@@H]21 15021814 IISBECMZSNLIHV-WYMJOSIYSA-N 498.436 7.578 0 40 JKAB C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N(C)Cc1ccc(OCc2ccc(Cl)cc2)cc1 15497068 FTZYGLSRLCCEIL-KRWDZBQOSA-N 453.926 5.286 0 40 JKAB Cc1ccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Sc2ccccc2)cc1 15860679 GQWTTXRIPQBEJC-UHFFFAOYSA-N 461.587 6.620 0 40 JKAB COc1cc(C(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc(OC)c1OC 16070062 JRUBQNWWHGRBJI-IBGZPJMESA-N 464.949 5.409 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)ccc1Br 16282198 VHPGGLLEPFPFPZ-UHFFFAOYSA-N 468.760 5.104 0 40 JKAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O 16358087 DVJHYFHEPULCLF-MHZLTWQESA-N 470.598 5.054 0 40 JKAB CCOc1cc(CNCCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccc(Cl)cc1 16688466 TZTJAXBIHQPFSN-UHFFFAOYSA-N 490.427 6.321 0 40 JKAB O=C1N[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)/C(=C/c2cccc(Cl)c2Cl)S1 16754508 MBNQKABRHQJJIY-WAXRUWQZSA-N 494.403 6.688 0 40 JKAB Cc1cccc(C)c1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(Cl)cc2)CC1=O 16902561 ZWQBJCGKCXRBHF-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB COc1ccc([C@H]2CC(=O)N(CC(=O)Nc3cccc(C)c3)c3ccccc3S2)cc1OC 17123173 MLYCRHXUAWCVDT-XMMPIXPASA-N 462.571 5.221 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1OCC 17315501 WLBDTUHISJHWIN-UHFFFAOYSA-N 461.566 5.179 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nnc(COc3ccc(Cl)cc3)n2C)cc1 18781790 DQDNJHSPSSEWPS-OAHLLOKOSA-N 472.998 5.150 0 40 JKAB COc1cccc(CN2COc3c(Cl)cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)c1 20412238 BYDHTSJPOSWMOE-UHFFFAOYSA-N 461.945 5.706 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(OC(C)C)cc3)cc2Cl)cc1 20483909 YOMGCSSVHQSKGY-UHFFFAOYSA-N 472.994 5.166 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c1 20495746 NBJKWJAMPKQONH-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(CCC)Nc3nc4ccccc4n32)cc1OCC 20672290 ZKLILEMIDICUFU-RUZDIDTESA-N 463.578 5.856 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc(OC)c4)nc3c2)cc1Br 21579126 VHVAJFSTWQFZQQ-UHFFFAOYSA-N 467.319 5.917 0 40 JKAB c1ccc(COc2ccc3ccccc3c2CNCCSc2nnnn2-c2ccccc2)cc1 22107809 NRDYGMONCLSFLF-UHFFFAOYSA-N 467.598 5.276 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1 22109891 FSSRYAAECPSYEQ-UHFFFAOYSA-N 453.395 5.531 0 40 JKAB COc1ccc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(OC)cc3)c2Cl)cc1 22567444 HYZVUNSLHMKSAB-UHFFFAOYSA-N 459.760 7.184 0 40 JKAB COc1ccc(Cl)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 22568880 CWKRGEOTPGXMND-JXMROGBWSA-N 461.370 6.097 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 22821219 GAUFGULZANCOQX-UHFFFAOYSA-N 499.806 8.436 0 40 JKAB COc1ccc(NC(=O)[C@H](C)Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)cc1Cl 24228518 GFMMZBLDBPWIEE-KGLIPLIRSA-N 494.448 5.325 0 40 JKAB CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(c3cccc(Cl)c3)C[C@@H]12 25184439 ATKMJTOMDZRCRQ-VPUSJEBWSA-N 491.422 5.654 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1C(=O)N1CCCCCC1 26119766 SMVVHIWVXACDFF-UHFFFAOYSA-N 473.447 5.532 0 40 JKAB Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(OCC(C)C)cc3)on2)N2CCCCCC2)cc1 28296141 DDDZWVOTFFZDSK-HHHXNRCGSA-N 475.633 6.032 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1nc2ccccc2n1C(F)F 32879863 QDYXLZFROIYJGD-AWEZNQCLSA-N 485.947 6.838 0 40 JKAB CCOC(=O)[C@@H]1c2cnc(Nc3ccc(C)c(Cl)c3)n2C(=O)N[C@H]1c1ccc(C(C)(C)C)cc1 32936472 ANXJJVVYMFCOSC-YADHBBJMSA-N 480.996 5.845 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)NCc2ccco2)c1 32984571 MPBMMNSJJBKQMF-UHFFFAOYSA-N 466.584 5.072 0 40 JKAB CCCc1c(C(=O)Nc2ccc(NC(C)=O)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026850 IPOBZRYPAOGTOX-UHFFFAOYSA-N 480.528 5.239 0 40 JKAB COc1ccc(CCN2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)SC2=S)cc1 35039708 SBOIGUWDQVJQTD-BKUYFWCQSA-N 490.433 6.706 0 40 JKAB CCCC/N=C1\S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1CCCC 35041963 ZDWYSVCNKPKXDE-ACWMPWAISA-N 457.039 6.792 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccccc2F)c(OCC)c1 35125216 PXRQUKXTUJUFLZ-HSZRJFAPSA-N 468.550 5.571 0 40 JKAB Brc1cc(-c2cc(Br)c(Br)s2)sc1Br 35618392 BFEVWSRLCFSTRU-UHFFFAOYSA-N 481.854 6.527 0 40 JKAB biogenic Cc1n[nH]c(-c2ccc(OCCN3CCN(c4ccccc4F)CC3)cc2O)c1-c1ccccc1 39354377 BVRJSFGZWLHOMJ-UHFFFAOYSA-N 472.564 5.098 0 40 JKAB Cc1cc2nc(COc3cc(Cl)ccc3NC(=O)c3ccccc3C(F)(F)F)cc(=O)n2o1 41077227 JXTHLAZTRQCSOL-UHFFFAOYSA-N 477.826 5.099 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1 57316431 NXAIALVCTOYXSE-UHFFFAOYSA-N 457.393 5.637 0 40 JKAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCC(CN4C[C@H](C)O[C@H](C)C4)CC3)o2)cc1 58312984 VGUNBNCPIHBVCR-SZPZYZBQSA-N 473.617 5.278 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1sc2ccccc2c1Cl 59186152 CKGYBWUDUYMQAC-UHFFFAOYSA-N 496.463 6.783 0 40 JKAB CCOc1ccccc1N1CCN(Cn2nc(-c3cccnc3)n([C@@H]3CCCC[C@H]3C)c2=S)CC1 62556314 MLIPDVPDLXZUHZ-FYYLOGMGSA-N 492.693 5.406 0 40 JKAB CC(C)[C@H](NC(=O)/C=C/c1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1)C(=O)O 62715279 HCFZMLLFGDQIPE-NWMLYGLHSA-N 488.422 5.564 0 40 JKAB COc1cc(OC)c(Nc2c(C(=O)N3CCSCC3)cnc3ccc(Cl)cc23)cc1Cl 64471945 RGBCVKOHAVLBBK-UHFFFAOYSA-N 478.401 5.491 0 40 JKAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c1C 67198679 GISNIZFBEVMAME-UHFFFAOYSA-N 470.278 5.491 0 40 JKAB Cc1cccc(Cl)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 67216745 QWPUBMJCTRYGNX-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB O=C(Nc1nccs1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(Cl)cc1F 67295326 DBRYASFNYYVEFT-MOHJPFBDSA-N 478.730 5.929 0 40 JKAB Cc1ccc(CSc2nc3ccsc3c(=O)n2-c2ccc(Br)cc2)cc1C 71327542 QTQRGLXHGMZHKU-UHFFFAOYSA-N 457.418 6.119 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2N(C(=O)OC(C)(C)C)C(C)C)cc1 72214957 RZBVHNYFHLOZRR-QFIPXVFZSA-N 473.639 5.456 0 40 JKAB CSc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3CCC(C)C)n2)cc1 73679824 PJRDRSVSMASNOH-UHFFFAOYSA-N 452.605 5.507 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(Nc2nc(-c3ccccc3)c3ccc(C)cc3n2)cc1 79046870 WEZHUJHCHDUACB-UHFFFAOYSA-N 460.537 6.610 0 40 JKAB O=C(Nc1ccc(SCc2cccnc2)cc1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 89794042 KUOCXZZFAUQZOX-AEYMSQMJSA-N 475.658 5.520 0 40 JKAB Cc1cc(C)n(C(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccc(C)c(C)c2)n1 98212010 NZVLMBVZFTUIQE-UHFFFAOYSA-N 479.627 5.359 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(O)=C2[C@H]1c1ccc(C)cc1 100429476 QFFORMHEPFFYOZ-SMSORMJASA-N 466.581 6.964 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)cc1 101113231 DPGGBJAWSFEQMS-YDMAYZOUSA-N 494.638 5.115 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1 102159627 SUGPTCPIEDWDQW-SESVDKBCSA-N 493.390 6.319 0 40 JKAB CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1[C@@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@@H]1C2 108238712 JCFVUQKPWFHZHI-VRUYNSFCSA-N 495.685 6.488 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 112247119 DYHBUOPBVJGQJU-WGLRJPCISA-N 450.626 7.667 0 40 JKAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccc(C)cc1 113944717 XPFGYICCMOIWQR-AVRDEDQJSA-N 483.461 5.111 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O)Nc1ccccc1 214642263 HEBSEOMQBVEQNX-YBFXNURJSA-N 473.337 5.928 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)c2ccccc2)cc1 215819567 ARHWGSFXCPSCNN-NLRVBDNBSA-N 485.565 5.070 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222592931 JEQOBSNGJPSEFS-HHHXNRCGSA-N 477.048 6.194 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1 222623661 AHQCIIVCYVCGHR-HSZRJFAPSA-N 499.836 5.031 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 223227378 NFFAUGGQZCOCAT-AREMUKBSSA-N 495.088 5.658 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223400020 RSQWIAXYAYNWIP-IZZNHLLZSA-N 455.583 5.913 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)ccc1Cl 223550183 AGFDTNXTQBHWRG-ZEQRLZLVSA-N 460.006 5.402 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223662115 KBWFKKCWMLYCDF-QFIPXVFZSA-N 475.029 5.066 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N(C)C)cc1 223889265 YVIJDDDKEWYSGO-UIOOFZCWSA-N 469.614 5.124 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224078887 HYIPXFJDOUJKOC-LJQANCHMSA-N 459.055 5.092 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224140898 AYDRRXDNYCIGNQ-DEOSSOPVSA-N 457.014 5.365 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 224326721 CCPZDVMNOQGGPH-DEOSSOPVSA-N 473.082 5.748 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 224378922 HGQACWADWSBBLX-MRXNPFEDSA-N 485.452 5.555 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 224488095 VASJLXOXLCTSQO-QHCPKHFHSA-N 477.432 5.547 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccccc1OC 224578221 RMEWDAQOEPRRAM-UHFFFAOYSA-N 483.564 6.504 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 224582328 WELJGMPZWQUEIO-BJKOFHAPSA-N 471.538 5.226 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 224612011 HRGZWFYJHVMBKM-SANMLTNESA-N 479.020 5.057 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1Cl 224620219 CAJQFVNVASMCOG-BJKOFHAPSA-N 461.974 6.186 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224642092 XQEJFYIOYQPBBC-NDEPHWFRSA-N 486.656 5.409 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224674660 PWIPBYVSDOBEAE-SFHVURJKSA-N 493.500 6.093 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 224806801 AHSWWTBKENXZLU-SANMLTNESA-N 499.482 6.659 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224814762 PZOAVMFYDWVYPF-GDLZYMKVSA-N 484.640 5.381 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 224876747 KMDOELOAMCVSQT-MRXNPFEDSA-N 465.396 5.541 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cn1 224879762 PMBZMJLVECMUMJ-YADHBBJMSA-N 482.396 5.457 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)NCc1ccc(Cl)cc1Cl 224883688 AVPVVTLWNOBQLX-UHFFFAOYSA-N 454.151 5.660 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1ccccc1 225042304 QBQJTTLFJUQDTB-URLMMPGGSA-N 495.696 6.023 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(C)cc1 225201104 ZIYITDSJTOVAAW-GOSISDBHSA-N 477.468 5.183 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 225216430 PUPLNIPQDWGRNK-RUZDIDTESA-N 470.654 5.624 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1Cl 225257971 WBDQXYVBQBTOJG-KRWDZBQOSA-N 479.846 5.369 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225269892 NTZAYRPAWOIDIJ-PMERELPUSA-N 482.668 5.935 0 40 JKAB O=C1CCCN1c1ccc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)cc1 225342346 LPVUEODZALQJBO-UHFFFAOYSA-N 454.448 5.340 0 40 JKAB C[C@@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1 225551435 VSYWOMYMCQTMQR-JOCHJYFZSA-N 469.069 6.824 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 225745829 KYPUKYQQRDWGGW-SANMLTNESA-N 481.011 5.434 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)nnc2-c2ccccc2Cl)cc1 245228325 QFADGKLLKILVID-YZZKKUAISA-N 499.080 6.019 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12 248242681 FQDHNMDEXZELOD-JWLWIDMJSA-N 476.576 5.401 0 40 JKAB O=C(Oc1ccccc1-c1ccccc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 250542043 UKIAXAJQWRFKKY-YTXLWCDMSA-N 461.517 5.130 0 40 JKAB O=C(Cc1ccc2c(c1)CCCO2)Nc1ccccc1OCCn1ccc(-c2ccccc2)n1 257253370 JYPKAOVMNIPIQO-UHFFFAOYSA-N 453.542 5.135 0 40 JKAB Cc1ccccc1CCN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(Cl)c(F)c1)O2 257264756 LVXGYAWKQKKVME-NDEPHWFRSA-N 495.978 5.493 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCC(=O)O)CCc3ccccc3)ccc2O1 257327162 XAGKHZWJCGOFNV-MUUNZHRXSA-N 477.988 5.436 0 40 JKAB Cc1ccc2[nH]c(C(=O)N(CC(=O)O)Cc3ccc4c(c3)CC(C)(C)O4)c(-c3ccccc3)c2c1 257331847 XUNHZNLTKFNZRV-UHFFFAOYSA-N 468.553 5.584 0 40 JKAB C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)c1ccnc(Cc2ccccc2)c1 257332580 XXXUUDIZXXFEIZ-PHFAJRBNSA-N 465.641 5.419 0 40 JKAB COc1ccccc1CN(Cc1c[nH]c2ccccc12)C(=O)COc1ccc(Cl)cc1C(=O)O 257338264 YWQVFHKZMCVIFI-UHFFFAOYSA-N 478.932 5.136 0 40 JKAB O=C(O)c1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)o1 408542689 NEEUSSJPKSFDFR-JJFYIABZSA-N 492.940 5.871 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)NC1CCCCC1 408592892 MFLAMAQBKCKIIS-UHFFFAOYSA-N 474.932 5.531 0 40 JKAB COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)ccc1OCc1ccccc1Cl 408634411 QWGQGSAHBJTAQF-XKZIYDEJSA-N 467.930 6.287 0 40 JKAB CCc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 408647545 URXOPYDMFQOOBB-UHFFFAOYSA-N 479.363 6.567 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 408678319 FNSTUKGHIXFCBB-HSZRJFAPSA-N 472.994 5.554 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1C(C)C 408682326 XFYLAEUWCIJLEC-UHFFFAOYSA-N 488.631 5.037 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)Nc4ccc(C)cc4)cc3)C(=O)[C@H]2C1 408683376 MRTODUGUCHBANY-NOZRDPDXSA-N 493.563 5.345 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1 408695947 WGCKGMQGJFRDMB-HXUWFJFHSA-N 474.582 5.663 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)c1 408907792 RZTJTDIGWMUERB-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCc1cccc(F)c1 408992917 UZMMQQMSWNJHDJ-UHFFFAOYSA-N 464.562 6.450 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)oc1ccccc12 409003265 ROODUMBVBVSOMQ-QHCPKHFHSA-N 469.541 6.142 0 40 JKAB CCc1ccccc1NC(=O)CN(Cc1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 409070789 NENZABCECXCDBN-UHFFFAOYSA-N 456.995 5.040 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCc1ccc(Cl)cc1 409110155 SQSLLGVQAZBJLR-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3c(CC)cccc23)C1=O 409129121 IUMHEQNPEXUUJI-HMAPJEAMSA-N 453.007 6.742 0 40 JKAB COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)cc1OC 409174917 VRLIPZDMVISMGF-DQFUCLPLSA-N 482.624 5.973 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C(F)(F)F)o3)C2=O)c1 409213303 UCVITXMRAZXNQW-UDWIEESQSA-N 486.471 5.949 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)C1=O 409216405 KXMSRVJWUZRETL-FYJGNVAPSA-N 489.977 5.307 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 409323685 PCIQSVMQHACAFZ-UHFFFAOYSA-N 485.049 5.603 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(CSCc2ccc(C)cc2)n1CC 409361934 QMYWXUTZITYZCF-UHFFFAOYSA-N 454.665 5.641 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 409377759 JSAPGWCACBSVPO-UHFFFAOYSA-N 486.475 5.269 0 40 JKAB Cc1cc(OCC(=O)O)c(-c2cc(-c3cccc(F)c3)n(Cc3ccccc3)n2)cc1Br 585264493 DSBAWPYHTFRKNY-UHFFFAOYSA-N 495.348 5.939 0 40 JKAB O=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Cl)cc2)nc1CCc1cc(Cl)cc(Cl)c1 585266110 JSLGGJOLKQSJBF-OAQYLSRUSA-N 476.791 6.262 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CC[C@@](C)(Cc2cccc(Cl)c2)O3)cc1 585267675 TUQFNFGPZDDZGE-NDEPHWFRSA-N 477.988 5.702 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3c(F)cccc3Cl)Cc3ccccc31)N2C 643577533 RQOXNTWYEWBAAZ-RTWAWAEBSA-N 486.031 5.050 0 40 JKAB CCN1CCCCCCN(C(=O)C2Cc3ccccc3C2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582247 PLZQNLPSIKXPIN-PXJZQJOASA-N 488.672 5.656 0 40 JKAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC2(CC1)CO[C@@H](Cc1ccccc1Cl)C2 2037846303 WMPBDPGCRVGRCR-QFIPXVFZSA-N 462.981 5.128 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC[C@@H]3CCCO3)Cc3ccccc31)N2CCC(C)C 2037942946 QUKCLLQXESFBBY-PVHODMMVSA-N 497.724 5.390 0 40 JKAB Cn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1 917329 DSWFHNSHMYKPOC-UHFFFAOYSA-N 494.020 5.390 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc2ccccc12 1093251 YNTCZWZQULQQJZ-UHFFFAOYSA-N 456.995 5.455 0 40 JKAB CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2CCCCC2)[C@@H]1c1ccccc1 1107392 OMKFIWWDQJFIGR-QFIPXVFZSA-N 450.633 5.227 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)N[C@@H](C)c2ccccc2)c1 1224890 VOGTZWCXLVTTSB-FQEVSTJZSA-N 499.636 5.246 0 40 JKAB CCOc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(Cc1ccc(C)cc1)C(=O)c1cnccn1 1331942 GBKQQFSGUHEGKT-HHHXNRCGSA-N 498.558 5.345 0 40 JKAB CCOc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(C)cc2)cc1 1333173 GSTOGZFMHZUKTK-SANMLTNESA-N 484.531 5.350 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)nnc1-c1cccs1 1342501 LFPYEWVPEYKQSC-UHFFFAOYSA-N 498.033 5.663 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccco2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)cc1 1353935 HTOYCPHMRONJBN-SANMLTNESA-N 492.572 5.118 0 40 JKAB CCC(=O)N1CCc2cc(-c3nc(NC(=O)c4ccccc4-c4ccccc4)sc3C)ccc21 1366699 MLMKEQMGZKGYEL-UHFFFAOYSA-N 467.594 6.337 0 40 JKAB COc1ccc(CCNC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)cc1OC 1377316 XDEBZBQMUPRCHS-HNNXBMFYSA-N 497.686 5.162 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2cccc(F)c2)cc1 1430338 ZISBSLXIVQOQME-AREMUKBSSA-N 485.515 5.541 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3sc(C)c(C)c23)sc2c1CCCCC2 1802714 AZUVJRIJCGHPFL-UHFFFAOYSA-N 475.661 5.546 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)Cc4ccc(Cl)cc4)c3)nc2c1 1859013 LURGBVMYFNNODY-HNNXBMFYSA-N 453.369 7.496 0 40 JKAB COc1cc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CCCC3)ccc1OCc1ccccc1C 1912553 CMSAHPJBSMRHEB-WYMLVPIESA-N 476.598 5.274 0 40 JKAB Cc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 1926445 PYIFBMSFPMDIIG-UHFFFAOYSA-N 467.568 5.322 0 40 JKAB CCn1c2ccccc2c2cc(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)ccc21 2163102 QZMVTSRLBCTWRZ-JBXMWWLNSA-N 487.628 7.619 0 40 JKAB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1CCc1ccc(F)cc1 2220190 TUXWOYWHWMXDQG-UHFFFAOYSA-N 457.553 5.169 0 40 JKAB Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)c(Cl)c2)N3)cc1C 2252088 AGMHNYJWIMBGFV-HKUYNNGSSA-N 483.321 6.719 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Br)c2)cc1 2415956 TZRPTRUZKCOSEU-QHCPKHFHSA-N 490.353 5.352 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1C 2627629 FBXAJCQAELXERZ-KRWDZBQOSA-N 450.564 5.128 0 40 JKAB CCCCCCn1nc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)c2ccccc2c1=O 2643826 ZQZUTQTULPSOCG-UHFFFAOYSA-N 460.530 5.057 0 40 JKAB CCOc1ccccc1Oc1coc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc2c1=O 2666334 SQZFPQAPEVYDEC-UHFFFAOYSA-N 493.515 7.321 0 40 JKAB biogenic COc1ccc(-c2nnc3c4cc(OC)c(OC)cc4n(Cc4cccc(OC)c4)cc2-3)cc1 2691381 NQWVQFTYRQLJDD-UHFFFAOYSA-N 455.514 5.286 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)Nc3cccc(Cl)c3)C2=O)cc1 2768121 FAWSERFHGAZDHK-QHCPKHFHSA-N 478.017 5.222 0 40 JKAB O=C(Nc1ccc(-c2noc(CCCOc3ccc(Cl)cc3Cl)n2)cc1)c1cccs1 2931004 YTTDJYDZEJUHIZ-UHFFFAOYSA-N 474.369 6.369 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4C)cc3N2)cc1 3011636 GAMCMLDLJCCZSP-HKUYNNGSSA-N 464.875 5.766 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1ccc(C(F)(F)F)cc1 3134803 HBOKACGQZFCSFT-UHFFFAOYSA-N 457.974 6.696 0 40 JKAB Cc1ccc(OCCSc2nc3cc(-c4ccccc4)sc3c(=O)n2-c2cc(C)ccc2C)cc1 3316990 MMLFGXLGHXDNKJ-UHFFFAOYSA-N 498.673 7.211 0 40 JKAB COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c(OC)c1 3340242 MNKXVTGQOZXWTC-UHFFFAOYSA-N 466.946 5.031 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)c3ccccc3n2)o1 3358953 CFDPAGCRWQFOJE-UHFFFAOYSA-N 463.541 6.040 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)NCCC1=CCCCC1 3420149 MDXDYHFGZINIQE-QGZVFWFLSA-N 468.026 5.470 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1 3498360 XCIFBXWGGPNHGD-AWEZNQCLSA-N 470.381 5.812 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1O[C@H](C)CC 3769410 AOLHCBFMZATSQS-STCDJXRXSA-N 480.413 6.806 0 40 JKAB Brc1ccc(C2=NN3[C@H](c4cccc(Br)c4)Oc4ccccc4[C@H]3C2)cc1 4257793 GEEOQAWQJOABNL-IRLDBZIGSA-N 484.191 6.454 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1)Oc1ccccc1 5225451 SRYANBUIRFFRIW-QFIPXVFZSA-N 478.346 5.269 0 40 JKAB biogenic CCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 6135139 NEXVTMXSHMJXLC-UHFFFAOYSA-N 472.614 5.283 0 40 JKAB CC[C@@H](Sc1nnc(-c2ccc(NC(=O)c3ccc(C)cc3)cc2)n1C)C(=O)Nc1nccs1 8438415 SYUKYFLPIORACU-LJQANCHMSA-N 492.630 5.009 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4cc(C)cc(C)c4)c(N)c23)cc1 8441170 OECPVRKXNUAKMJ-UHFFFAOYSA-N 479.605 7.090 0 40 JKAB COc1ccc(-c2nc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)cs2)cc1OC 8708034 JMWCQZXNKJZRIL-UHFFFAOYSA-N 475.574 5.065 0 40 JKAB Nc1c(C(=O)Nc2ccc(F)c(F)c2)sc2nc(-c3cc(Cl)ccc3Cl)ccc12 8783380 XCFPSKNLQFXHLI-UHFFFAOYSA-N 450.297 6.383 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCC[C@@H]3c3cccs3)[C@H]2c2ccccc2)cc1 8825429 YNYVLOJYADKJPI-PPJWLVRDSA-N 460.599 5.605 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc5ccccc5o4)cc3n2)c(C)c1 8832209 XXQRLDYGMSVBFM-UHFFFAOYSA-N 453.546 5.882 0 40 JKAB CCOCN(C(=O)Cn1c(/C=C/c2ccccc2)nc2ccccc21)c1c(C)cccc1CC 8860204 YAPCYCDPBBYTQN-VHEBQXMUSA-N 453.586 6.105 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(I)c3)cc2)cc1 8900882 VCCCORPXBXCTCP-UHFFFAOYSA-N 498.364 6.093 0 40 JKAB CC[C@@H](C)C(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc(Cl)c2)c2ccccc2)C[C@@H]1C 8983992 IAGHJXPZZKYIBB-BVFVYWQFSA-N 461.005 6.899 0 40 JKAB Brc1ccc(-c2cn3c4ccccc4nc3n2CCCNC2CCCCC2)cc1 9009004 GIOBDYCABBGGOW-UHFFFAOYSA-N 451.412 6.031 0 40 JKAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@@H]1CC=CC[C@@H]1Cc1ccccc1 9011709 WSORQWPPBVMMIY-SJLPKXTDSA-N 467.363 5.481 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1C 9050081 JPNFJSVNBYJAMV-SFHVURJKSA-N 456.571 5.717 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ccccc24)C3=O)cc1 9201972 FWJGDMQVXNLIAC-SFHVURJKSA-N 463.489 5.377 0 40 JKAB C[C@H](NC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)c1ccc(-n2ccnc2)cc1 9223091 DEULQPQHNYSPFU-FQEVSTJZSA-N 482.609 5.045 0 40 JKAB CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 9256443 HHWDLHCGDYYVIK-MHZLTWQESA-N 492.641 5.003 0 40 JKAB COc1cc(CN(C(=O)C2c3ccccc3Oc3ccccc32)C2CC2)ccc1OC(F)F 9335964 UKMWVIOFNVTGKT-UHFFFAOYSA-N 451.469 5.725 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@H](C)Oc2ccccc2F)o1)c1cccc2ccccc12 9337552 RUOJCGHNPRDXFN-HOTGVXAUSA-N 451.523 5.471 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccccc1F 9347693 OCOYFJUBIBBUDP-DHIUTWEWSA-N 494.954 6.492 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SC/C=C/c2ccccc2)n1-c1ccccc1 9382803 JYWAFDKQYICHLG-FMIVXFBMSA-N 456.596 5.498 0 40 JKAB C[C@@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9461640 XJCSSAKJSDAGOB-GFCCVEGCSA-N 484.557 5.196 0 40 JKAB CCc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Cl)c(Cl)c1)N(c1cc(C)on1)C3=O 9488118 DUXQQVSVFXLVOK-HXUWFJFHSA-N 455.297 5.708 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(C)cc2)N2N=CNC2=N3)c1OC 9488273 PUZKQFJLGCJRED-AOYPEHQESA-N 486.959 5.470 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 9593665 GUHRNZJCHRTCCX-UHFFFAOYSA-N 462.497 5.010 0 40 JKAB COc1ccc(CSc2nc3scc(-c4ccc(F)cc4)c3c(=O)n2-c2ccccc2)cc1 9614387 JOHNDVZZEGHZLP-UHFFFAOYSA-N 474.582 6.554 0 40 JKAB Cc1cccc(-n2c(SCC(=O)NCc3ccccc3)nc3sc4c(c3c2=O)CCCC4)c1 9763617 HPJQQXZYVKMMIZ-UHFFFAOYSA-N 475.639 5.043 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3)o2)cc1OC 9874486 SBUKMVUYEREGQR-JOCHJYFZSA-N 495.988 6.188 0 40 JKAB O=C(Cn1c(=O)n(C2CCCCC2)c(=O)c2ccccc21)Nc1ccc(Oc2ccccc2)cc1 9926722 WNRKRLQEVLDRJD-UHFFFAOYSA-N 469.541 5.099 0 40 JKAB CCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(=O)c3cccs3)n2)cc1 9948650 DPEQHWAKMVNIFL-UHFFFAOYSA-N 477.590 5.050 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nc(-c2ccccc2Br)n[nH]1 9990649 AIAQQXDBODDNOP-GFCCVEGCSA-N 488.436 5.156 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2)c2ccc(C(C)C)cc2)cc1 10110208 HVWDCBZVORNKOT-UHFFFAOYSA-N 464.631 5.063 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2)cc1C 10314237 IFZNCQRTZBWSIU-UHFFFAOYSA-N 464.631 5.973 0 40 JKAB Cc1cc(C(=O)NCCSCc2ccccc2Cl)ccc1NS(=O)(=O)c1ccccc1 10314418 QLKJQFAMWMTBJO-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCCC4)cc3)cc2)cc1 10314475 YCAOKYVMRRGDHR-UHFFFAOYSA-N 493.629 5.124 0 40 JKAB COc1ccc(N([C@H](C)C(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1Cl 10331520 AJEPQWJOTOILCU-MRXNPFEDSA-N 491.034 5.293 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](CC(=O)NCCc3ccccc3)c3ccc(OC)cc3)[nH]2)cc1 10381821 MCGQYRFKPOMHIY-DEOSSOPVSA-N 488.613 5.071 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)NCc1cccs1 11019043 YSNRGHRHVYNHKH-UHFFFAOYSA-N 499.459 5.226 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)no2)cc1 11915156 FCPYQKFFCSOWJT-UHFFFAOYSA-N 477.542 5.066 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccc(C)c(C)c4)c(N)c23)cc1 12250047 DIKLLSSXKANCHW-UHFFFAOYSA-N 463.606 7.390 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O 12319119 RTGSBQTXXZFRDD-PRRYLYCMSA-N 497.591 6.897 0 40 JKAB COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccc(F)c(Cl)c1 12371101 UTEZTYBRNJDSAW-UPVQGACJSA-N 480.923 5.236 0 40 JKAB biogenic,in-vitro CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 12553125 IYLXEKZVEMPQBB-GOSISDBHSA-N 499.036 5.104 0 40 JKAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cc4ccc(C)cc4nc3Cl)C2)cc1 12562770 AIQMGJRRHVAZMX-RUZDIDTESA-N 492.000 5.745 0 40 JKAB CCn1c(S[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)nnc1-c1cccs1 12589582 HLPSEWCFVSTHTO-IBGZPJMESA-N 488.560 6.517 0 40 JKAB O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1)C1CCCCC1 12600201 DVVLAFLLCXRMDO-UHFFFAOYSA-N 471.804 5.422 0 40 JKAB Cc1nn(-c2ccccn2)c2c1[C@@H](c1ccccc1OC(F)F)N1C=C(Cl)C=C(Cl)C1=N2 12659839 YMACNCBOOLCTDA-LJQANCHMSA-N 474.298 5.829 0 40 JKAB O=C(N[C@@H](CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccccc1)c1ccccc1 12690970 ZIFACKWWQJQXIJ-LOSJGSFVSA-N 470.569 5.073 0 40 JKAB COc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)c1 12707253 FROLOEYTUSXJMV-UHFFFAOYSA-N 477.567 5.579 0 40 JKAB Cc1c(Cl)cnc(NC(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)c1Cl 13017612 FUEGLMRAJNJNQL-AGUYFDCRSA-N 475.463 5.181 0 40 JKAB CCCCCCc1ccc(C(=O)[C@@H](C)Sc2nc(O)c3cnn(-c4nc(C)cc(C)n4)c3n2)cc1 13028000 SJDMNZASEJZTKZ-GOSISDBHSA-N 490.633 5.414 0 40 JKAB CCCOc1c(Cl)cc(/C=C/C(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1OC 13095388 MIXBXYMPGRLLAB-YIXHJXPBSA-N 468.908 6.126 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H](c1ccccc1)N1CCC(C(=O)N2CCCCC2)CC1 13096845 JBENXXOBFSBGFG-QHCPKHFHSA-N 474.432 5.398 0 40 JKAB O=C(CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)NCC12CC3CC(CC(C3)C1)C2 13098443 IBOSKNDQJLHXPW-UHFFFAOYSA-N 498.596 5.605 0 40 JKAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCCOc4ccc(Cl)cc4)nnc23)cc1 13098716 BIUKOBBTPZYHOK-UHFFFAOYSA-N 476.989 5.420 0 40 JKAB Cc1ccc(Nc2nc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cs2)cc1 13098967 FLAPIQOQDAAEPL-UHFFFAOYSA-N 467.948 5.585 0 40 JKAB Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 13102860 QRWGSALDQIHBOM-UHFFFAOYSA-N 483.033 5.670 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 13128867 ZMSBVJXLZHWQMP-UHFFFAOYSA-N 489.576 5.011 0 40 JKAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc(CNC(=O)C(C)(C)C)s4)o3)cc2C1 13164745 FEAFOEJEKJGQJG-ZDUSSCGKSA-N 489.688 5.622 0 40 JKAB COc1ccc(C(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)cc1 13303445 AKUOCSBQMZIMDY-BLTSBOQESA-N 458.508 6.410 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N(C(=O)Cc1cccs1)c1ccccc1 13497724 YWOVFTOACIXNLO-DEOSSOPVSA-N 453.007 5.777 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500786 NRZXYERPMUBEMZ-RUZDIDTESA-N 470.621 5.482 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)Nc3ccc(Cl)cc3)cnc2n1Cc1ccc(Cl)cc1 13509803 BSPJQUVLYSCJRS-UHFFFAOYSA-N 482.415 7.081 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)sc2c1 13525491 CTIWJTSJXSTGDR-UHFFFAOYSA-N 499.621 5.945 0 40 JKAB Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O 13615737 OWOKQWCWRGTRSA-ZIAGYGMSSA-N 472.657 5.271 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)ccc3O)oc2c1 14270269 VHRCDRPCRHLKCG-VZUCSPMQSA-N 463.946 5.689 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc2oc(-c3ccccc3)nc2c1 14278176 VDGLKWWVPBDHJT-DHZHZOJOSA-N 475.331 7.714 0 40 JKAB CCCOc1c(Cl)cc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1OCC 16044453 RPESVIUXNGIOBS-UHFFFAOYSA-N 464.002 5.017 0 40 JKAB Cc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1C 16903573 WROXJJZFQMDZMJ-OFNKIYASSA-N 490.003 5.267 0 40 JKAB CCOC(=O)c1ccc(/N=c2/sc3ccccc3nc2Nc2ccc(C(=O)OCC)cc2)cc1 16958724 PDRBKBDXNLQMAH-ZZIIXHQDSA-N 473.554 5.626 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2c[nH]c3ccccc23)c1 16960652 JNBDFPPDUZLDRU-UHFFFAOYSA-N 455.543 5.155 0 40 JKAB C[C@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C(=O)[C@H]12 18247157 ADOZJXDBDKWGTP-DNKZPPIMSA-N 479.532 5.095 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 19856041 HFCVAPYWBHLFMJ-UHFFFAOYSA-N 450.604 5.480 0 40 JKAB CC(C)=C1[C@H]2CC[C@@H]1[C@H]1C(=O)N(c3sc4c(c3C(=O)NC3CCCCC3)CCCCC4)C(=O)[C@H]21 20161411 PGOZGOSYRGWFHL-IYRWYFENSA-N 480.674 5.561 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 20488547 OMFCGTVQMVNGSA-INIZCTEOSA-N 491.034 5.577 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)sc2c1CCC2 20567859 LLBIJEDTBJMZRL-UHFFFAOYSA-N 460.599 5.224 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1 20610283 HDJFUESFEZCNQS-DTQAZKPQSA-N 484.943 6.385 0 40 JKAB O=C1[C@H]2CCC[C@@H]1CC(C(=O)N(C[C@@H]1CCCO1)c1nc(-c3ccc(Cl)cc3Cl)cs1)C2 21336703 KKJDGWQFKWRFNC-ONYGOOLBSA-N 493.456 6.024 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccc(-c2ccccc2)o1 21577627 XYMIDTJMQWJMHA-UHFFFAOYSA-N 491.547 5.908 0 40 JKAB Cc1cccc(NC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@@H](c4ccccc4)C(=O)N23)c1C 21937446 JHFOXKCYPFVNIA-JPYJTQIMSA-N 468.582 5.395 0 40 JKAB COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1cccnc1 22076908 DCGJYBYOYNATAK-GWKODMSMSA-N 485.466 6.126 0 40 JKAB CCOc1cc(CNc2nnnn2CC)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22111944 WFSSBQPMJCZMGT-UHFFFAOYSA-N 456.761 5.243 0 40 JKAB O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22201230 MTMWKKFYUVEVRU-UHFFFAOYSA-N 490.579 5.360 0 40 JKAB c1ccc2c(c1)oc1ccc(Oc3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)cc12 25426432 HZKDMMFUTVCGGG-UHFFFAOYSA-N 471.582 6.094 0 40 JKAB Cc1cccc(NC(=O)CSc2oc(-c3ccccc3)nc2-c2nc3ccccc3s2)c1 27562154 QBAXIAOYCJEVKM-UHFFFAOYSA-N 457.580 6.658 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3c(C(=O)c4ccc(Cl)cc4)oc4ccccc34)no2)cc1 27662621 KFDQUTYQYMCSKO-UHFFFAOYSA-N 456.885 6.533 0 40 JKAB COc1cccc(NC(=O)c2nc(SCc3ccc(C)cc3)ncc2Sc2ccc(C)cc2)c1 28292867 BZMLRMUNJYCAOA-UHFFFAOYSA-N 487.650 6.798 0 40 JKAB Cc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccc(C)cc2)cc1 28403501 KKLVCMFDQFMMQC-UHFFFAOYSA-N 475.614 6.928 0 40 JKAB Cc1cc(=O)n2nc(CSc3ncc(-c4ccccc4)n3-c3c(C)cccc3C)sc2n1 29839056 NOTGSSXGVWXIHG-UHFFFAOYSA-N 459.600 5.221 0 40 JKAB Cc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc2c1N(C)S(=O)(=O)c1ccccc1-2 33272023 QVLIJKSPMYVQTB-UHFFFAOYSA-N 480.895 5.725 0 40 JKAB COc1ccccc1CN1CCc2nc(SCc3nc(-c4ccc(C)cc4)oc3C)nc(O)c2C1 33287204 CIJMHJVNZGXIOK-UHFFFAOYSA-N 488.613 5.313 0 40 JKAB COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2ccc(C)cc2)[C@@H]3c2ccc(OC)cc2)cc1 33388776 YQWVHAXUEHLAOI-OMOGKKHASA-N 466.581 6.449 0 40 JKAB COc1cc(C(=O)Nc2ccc(I)cc2)ccc1OCc1ccc(C)cc1 34887776 YQAKNDCGNOCSAE-UHFFFAOYSA-N 473.310 5.440 0 40 JKAB CC1CCN(C(=S)c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)CC1 35078857 JLJFNDQYMVZIFC-UHFFFAOYSA-N 473.263 6.742 0 40 JKAB O=C(Nc1ncc(Cl)cc1Cl)c1cc2nccc(-c3cc(Cl)cc(Cl)c3)n2n1 36614419 VXIBSRPJYDEDJU-UHFFFAOYSA-N 453.116 5.657 0 40 JKAB CCOc1c(Br)cc(Br)cc1CNc1ccc(Cl)c(Cl)c1 37200377 SNPUCYFKNXUUIQ-UHFFFAOYSA-N 453.989 6.529 0 40 JKAB O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OC(F)(F)F)cc1 39145709 BQTSAOSBQOAEAK-QFIPXVFZSA-N 471.431 5.640 0 40 JKAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 39742285 FSBFFVYXOPEXGZ-UHFFFAOYSA-N 450.529 5.072 0 40 JKAB O=C(N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320488 BMFFJEKLSVVFDJ-QFIPXVFZSA-N 484.321 5.123 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1c(Cl)cc(Cl)cc1Cl 57315771 ONLHWWDOJYGLAG-VQHVLOKHSA-N 451.762 6.433 0 40 JKAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 57488070 MVZQYYCOFBQKJC-UHFFFAOYSA-N 470.019 5.241 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 57523043 DVBZYJGPDQQTCG-UHFFFAOYSA-N 476.602 5.321 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 57641127 ANZOGWRLLCDKGB-AREMUKBSSA-N 486.620 5.182 0 40 JKAB Cc1ccc2[nH]cc(C(=O)CSc3nnc(-c4ccc(O)cc4)c(-c4ccc(O)cc4)n3)c2c1 57761804 ITYBDGGIFHSHFT-UHFFFAOYSA-N 468.538 5.382 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(CSCc2ccccc2)cc1 59960972 NESLCTLCXOJTSK-UHFFFAOYSA-N 467.678 7.840 0 40 JKAB Cc1c(Br)c(N)c(Br)c2nc(-c3ccc(Cl)cc3Cl)oc12 73639524 UUUQRIJAIFGAIK-UHFFFAOYSA-N 450.945 6.217 0 40 JKAB C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc(O)cc1)CC(=O)O3 79194023 JXQFZIFQZZUTOS-ORHBMKTGSA-N 464.514 5.021 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1C 100893580 VKVKBVQYPQPHFH-VJBWXMMDSA-N 477.358 5.117 0 40 JKAB CCOc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)ccc1OCc1ccccc1 105688949 MSANLXPMQZCFGE-GIGWZHCTSA-N 482.605 6.968 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1 106701187 YSGPHWKUAIRFFT-XYGWBWBKSA-N 459.567 6.209 0 40 JKAB CCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1OC 106937356 ACQRMTGXEJBFJA-PXDATVDWSA-N 479.374 6.099 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2cccc(Cl)c2)cc1 143445731 PHMWTSAXDJXDOC-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C1=O)Nc1ccccc1 214647187 CBCVELBMQAUSJO-HYARGMPZSA-N 478.957 5.594 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1 222547389 XZUSWVLLPPEKOZ-QFQXNSOFSA-N 452.639 5.473 0 40 JKAB CC(C)CSc1nnc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)s1 222611729 JIABMUWWYPZILD-OAQYLSRUSA-N 484.672 5.313 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223048841 YKDQEDSUXBXCDZ-MUUNZHRXSA-N 490.669 5.721 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1 223090943 HQWBYDVJGSSFCU-IAGOWNOFSA-N 495.458 5.153 0 40 JKAB CC[C@@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1)c1ccc2c(c1)CCCC2 223123112 NPSYBASTGQLLSL-AREMUKBSSA-N 462.615 5.272 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1 223200239 HAXILNBJEUIUFA-UHFFFAOYSA-N 494.613 5.007 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 223272283 DWQBGXOXRGEDBL-SANMLTNESA-N 495.088 5.658 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 223327925 AMQHGBSSOVLNSB-GOSISDBHSA-N 479.448 5.829 0 40 JKAB CCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223339136 KQAYOOBNJKYKTM-XMMPIXPASA-N 455.385 5.790 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccccc1 223395561 NFFPIQDAUYALNQ-RPWUZVMVSA-N 489.442 5.808 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 223405923 ACMNDSBTQOIVIJ-RUZDIDTESA-N 479.020 5.112 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 223542454 ZRCOBCDOCZPGMX-QFQXNSOFSA-N 495.088 5.987 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 223806537 JSQKTSKJRIBYRJ-XMMPIXPASA-N 459.030 5.531 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223871337 KGIIOXWULJGNFS-RRPNLBNLSA-N 462.578 5.908 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 223922440 BKBNGADMEIIWLR-INIZCTEOSA-N 453.435 5.088 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1C 223975166 HLKHKVLLXDDKSZ-SFHVURJKSA-N 477.432 5.465 0 40 JKAB COc1cccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 224016476 WNPGQMOKUFODKX-GOSISDBHSA-N 475.054 5.307 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1cccc2ccccc12 224151262 GNPOPRNFLNJBTO-WJOKGBTCSA-N 492.663 6.247 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 224158748 IQKUYTOBAXVKAQ-RUZDIDTESA-N 495.088 5.987 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 224197710 HDTTXHSACVWLCB-VWLOTQADSA-N 466.984 5.188 0 40 JKAB COc1ccc(C(=O)N[C@H](C)c2ccc(F)cc2)cc1COc1ccc(-c2ccccc2)cc1 224225096 OTXYXRJZIYGBDJ-HXUWFJFHSA-N 455.529 6.571 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)c1 224227303 YGNJWOWANMTSAV-ZEQRLZLVSA-N 467.623 5.968 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 224284827 UBHYYKISUGNFLZ-VWLOTQADSA-N 487.109 6.056 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 224423595 LOIIEPZCIXQINM-OAQYLSRUSA-N 451.394 5.096 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 224478642 SEJUMVZSYUWVRS-HXUWFJFHSA-N 453.435 5.170 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224478937 YFPNJOKYGRCYRH-RPWUZVMVSA-N 489.984 6.179 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224504070 TWEHGHKGLKEOBD-ZEQRLZLVSA-N 489.442 6.120 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccc(C(C)(C)C)cc1 224520967 FLEUCNOZLNEEGM-UHFFFAOYSA-N 482.418 6.977 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 224558474 FSOGGWGEOONITA-DNQXCXABSA-N 483.622 5.668 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccn2)N1c1ccc(Oc2ccccc2)cc1 224626550 VXSJAUUQACLNGN-VSGBNLITSA-N 489.604 6.237 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1CSc1ccccc1 224654725 VJTOWTSPQDXZPV-UHFFFAOYSA-N 467.634 7.220 0 40 JKAB CCCCOCc1cc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1OCC 224731614 VEVFDCPGYZAJPU-UHFFFAOYSA-N 453.966 7.100 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 224881589 NZVCAVNPARHGFJ-MRXNPFEDSA-N 453.435 5.419 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(N4CCCC4)cc3)cc2)S(C)(=O)=O)cc1C 224908263 WLVZTDABLQEZOI-UHFFFAOYSA-N 477.630 5.122 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1C 224908631 JSOKQPLWMKOPLC-CLJLJLNGSA-N 456.590 6.114 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224962470 RZSOLJDZMQUVLV-MUUNZHRXSA-N 488.603 5.212 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n(-c2ccccc2)c1C 225060002 ZUQTYQIXPMRMES-VMPREFPWSA-N 495.696 6.272 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)c3cccc(OCc4ccccc4Cl)c3)ccc21 225168690 NNOQLRCLASWEMA-UHFFFAOYSA-N 452.963 6.129 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225303895 ADCQFYVFQYQAHJ-IRXDYDNUSA-N 499.866 5.974 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 225310619 CYYYFBQPWZUJPT-WMZOPIPTSA-N 465.421 5.321 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)S(C)(=O)=O)c1 225423267 FZQBHTDLXAXAOQ-QFIPXVFZSA-N 464.631 5.021 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 225463184 CDMKZPZYXULLQK-MHZLTWQESA-N 492.660 5.864 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 225523683 HHLHEUFFFPCOMN-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 225524404 RQHGKXLRLBUIHD-RUZDIDTESA-N 481.061 5.268 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)cc1)Nc1ccccc1 225533620 YBZMQIYAVLEIGW-CLJLJLNGSA-N 485.588 5.013 0 40 JKAB Fc1ccc(COc2ccc(CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 225533987 WMWBFOKMYHAOCZ-UHFFFAOYSA-N 468.903 6.564 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 225639457 UTPZSLOQZNMZEQ-HRAATJIYSA-N 451.394 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 225749287 RKJQGNJVUXEHFY-FDDCHVKYSA-N 463.449 5.875 0 40 JKAB C[C@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981803 XOLWTSNJXQIRLQ-INIZCTEOSA-N 478.493 5.961 0 40 JKAB O=C1c2ccccc2CN1c1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 226286144 KFPATSPWWHRVSD-UHFFFAOYSA-N 455.311 6.571 0 40 JKAB CCCc1cnc(Nc2cc(C)nc([C@H]3CCN(C(=O)c4n[nH]c5ccc(C)cc45)C3)c2)s1 257245777 IRACOQPUQSXJQP-KRWDZBQOSA-N 460.607 5.357 0 40 JKAB COc1ccccc1-c1cccc(CN2C[C@@H](c3cc(F)cc(F)c3)[C@@]3(CCCCC(=O)N3)C2)c1 257269597 MQPKMGAJQBIVEF-LITSAYRRSA-N 476.567 5.669 0 40 JKAB CCCCc1ccc(N(Cc2ccc(C(=O)NC[C@H](CC)CCCC)cc2)S(C)(=O)=O)cc1 260842738 VWYQYXAAGFEDPK-JOCHJYFZSA-N 472.695 5.942 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1C(C)C 260914855 BSROQVXDJKMDFF-ROUUACIJSA-N 481.058 5.121 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1C 408556226 ZQXSVODEANPCIN-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB C[C@@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408556962 LEQUIMGTZXZVBQ-SFHVURJKSA-N 491.440 5.377 0 40 JKAB COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1 408559478 ZXNQDSVNFYKRIC-QHCPKHFHSA-N 460.382 6.360 0 40 JKAB CCCc1s/c(=N\C(=O)c2cc(Cl)ccc2OC)n(CC)c1-c1ccc(Cl)c(Cl)c1 408559697 BGZHZFBWAJZSSX-ROMGYVFFSA-N 483.848 6.899 0 40 JKAB Clc1cc(NCc2ccc(OCc3cccc4ccccc34)c(Cl)c2)ccc1Br 408559961 XJSKPLFMIOMGQI-UHFFFAOYSA-N 487.224 8.100 0 40 JKAB CCCCOc1ccc(C(=O)/N=c2\sc(CC)c(-c3ccc(Br)cc3)n2CC)cc1 408562680 RIFWNLBVMYGDDE-LCUIJRPUSA-N 487.463 6.481 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1 408613693 ZKFRSELBOLUYSY-UHFFFAOYSA-N 483.754 6.424 0 40 JKAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 408656448 SIPLGJFTYISHIA-PGYGGLOZSA-N 499.394 5.128 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)Nc1ccc(F)cc1 408666129 GCJOAATUMMLARJ-UHFFFAOYSA-N 479.305 5.599 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)c(C)c2)cc1 408675045 PSDJDELFJIFPFO-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccccc5)cc4)cc3)C(=O)[C@@H]2C1 408679073 GBNOKMIEXKQSMD-JWQCQUIFSA-N 479.536 5.037 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(C(=O)Nc5ccccc5)c4)cc3)C(=O)[C@@H]2C1 408684312 OSFFPMVSAWYKFM-JWQCQUIFSA-N 479.536 5.037 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 408695439 UWEFSYYEBQVOAH-UHFFFAOYSA-N 479.385 5.834 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)nc2-c2ccc(Br)cc2)cc1 408695736 SOCSIITYLPOTLX-UHFFFAOYSA-N 481.325 5.487 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2-c2ccc3ccccc3c2)cc1 408725071 NYDWHDSBCKCCNG-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1cccc2ccccc12 408812716 PKYYWUARUSXCFB-NHDPSOOVSA-N 484.371 5.856 0 40 JKAB O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1ccc(N2Cc3ccccc3C2)cc1 408971346 GDZFXOAQGAKXNV-UHFFFAOYSA-N 451.526 5.076 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCC(=O)Nc2ccccc2C(C)C)=N1 408991634 QTNLUWGJZKIBGI-HHHXNRCGSA-N 498.652 6.095 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)Oc2ccc(Cl)cc2Cl)o1 409008193 WGAAIBJCHRDLJX-ZDUSSCGKSA-N 452.363 5.864 0 40 JKAB CCCc1sc2nc(SCCCc3ccccc3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409109987 PAHNWURLTGWDIO-UHFFFAOYSA-N 462.684 7.050 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)cc1OC 409117228 LEHDFGZANDCGLN-GQIPDIMPSA-N 454.570 6.253 0 40 JKAB COc1cc(CNc2ccccc2)cc(I)c1OCc1ccccc1F 409119178 RDNONUWJUPIZGU-UHFFFAOYSA-N 463.290 5.630 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3ccccc32)cc(Br)c1OCc1ccc(F)cc1 409119316 RYJYDGHNBMAJHB-ZDLGFXPLSA-N 454.295 5.669 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Br)c1OCc1ccc2ccccc2c1 409168438 RJDWGTHXFFMEGR-FYJGNVAPSA-N 495.373 5.493 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1Cl 409237185 HZXQWQDALIADAU-LPYMAVHISA-N 497.378 6.064 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1cccc(C)c1 409239140 GPWUDFRJGPVMHA-ZVHZXABRSA-N 490.987 6.027 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O 409242996 UCQNRSOHAKROKE-LICLKQGHSA-N 466.342 5.717 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O)Nc1ccc(F)c(F)c1F 409346756 PLWXOIAQWNGRBQ-YVLHZVERSA-N 458.417 5.039 0 40 JKAB CCCCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 409356077 DUENZJUKFNKIQB-UHFFFAOYSA-N 450.604 5.710 0 40 JKAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 409366914 XHXWFCUPUXLMDF-BUVRLJJBSA-N 468.534 5.677 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccccc1Cl 409369657 DOXCGZJKFQLIBY-UHFFFAOYSA-N 479.791 6.675 0 40 JKAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)cc1C 409410534 NRPYNNHVFPGESV-NRFANRHFSA-N 482.671 5.697 0 40 JKAB O=C(c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1)N1CCC(OC2CCCC2)CC1 503318921 VHBACCLYWBSFPE-UHFFFAOYSA-N 490.551 5.578 0 40 JKAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N(Cc3ccccn3)c3ccc(Cl)cc3)C2)c1 515623762 CPRFXRQISIVROW-OAQYLSRUSA-N 461.993 5.437 0 40 JKAB CCCn1ccc(C(=O)N2CCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)n1 643568394 RERYTMGXNJTMBQ-UHFFFAOYSA-N 496.995 5.382 0 40 JKAB COc1ccc(CNc2ccc3c(c2)CNCCCCCCCN3C(=O)c2cccnc2)cc1OC 643574077 AQDDLXQUQAGGKZ-UHFFFAOYSA-N 488.632 5.411 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)N(Cc2nnc(-c3ccc(F)cc3)o2)c2ccccc2S1(=O)=O 1889263480 ONCLSZVZWQXZLD-UHFFFAOYSA-N 498.923 5.173 0 40 JKAB CC(C)(C)OC(=O)NCCCCCCCCCCCCCCCCNC(=O)OC(C)(C)C 2362804921 SIKBGWAZDORFLG-UHFFFAOYSA-N 456.712 7.497 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 674253 PMBXTOHONJJYLI-AAEUAGOBSA-N 495.741 6.817 0 40 JKAB COC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 778427 RCYZDNVVYYAIAX-UHFFFAOYSA-N 456.951 5.320 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccc(F)cc1 903552 MTTDUVNDTWRJCR-UHFFFAOYSA-N 482.968 5.429 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)[C@@H]1COc2ccccc2O1)c1cccc(F)c1 930993 YTKVZRCJBDQJEQ-UKILVPOCSA-N 494.588 5.250 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1646531 DFGBNRVNUUXDRA-UHFFFAOYSA-N 454.351 7.871 0 40 JKAB O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1ccccc1F 1979546 DVHLDPAQKKHJOM-UHFFFAOYSA-N 462.782 6.491 0 40 JKAB biogenic CC(C)OC(=O)C(Sc1ccccc1)(Sc1ccccc1)P(=O)(OC(C)C)OC(C)C 2054187 XJMQWSLGMDTOQX-UHFFFAOYSA-N 482.604 7.220 0 40 JKAB Cc1c(CC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 2159333 HCVJTPGPAUQTBA-QFIPXVFZSA-N 481.932 5.244 0 40 JKAB biogenic CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Cl)c1OCCOc1ccccc1 2180118 PEOWTQZKTDJGHA-JWGURIENSA-N 463.917 5.541 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@@H](C(C)(C)C)C3 2283466 ZOKSZSODJMHGES-HXUWFJFHSA-N 468.732 7.330 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CC(C)(C)OC3 2286448 ANGIZZDXTHPPHD-UHFFFAOYSA-N 456.677 6.224 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 2347201 POFGWIYHQIMDOU-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB Cc1ccc(C(=O)OCc2ccc(Cl)cc2)cc1N1C(=O)c2c(C)nc3ccccc3c2C1=O 2355587 WWENGAZEMWDCLW-UHFFFAOYSA-N 470.912 5.663 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1 2356747 TUTXCVPZANHODO-UHFFFAOYSA-N 468.966 5.369 0 40 JKAB O[C@H](CNCCOc1ccccc1OCc1ccccc1)COc1cccc2[nH]c3ccccc3c12 2540745 BBRBNXRUKJWSHW-HSZRJFAPSA-N 482.580 5.308 0 40 JKAB in-vitro Cc1cccc(C)c1NC(=O)CSc1nc(-c2ccccc2)nc2c1Cc1cccc(C)c1O2 2713124 NRMBEGULQHFXPP-UHFFFAOYSA-N 467.594 6.496 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3c([nH]c4ccccc43)c2=O)cc1 2720825 YHVINZNYMWATNF-UHFFFAOYSA-N 488.544 5.136 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 2799763 COEWRFDFPSKTJY-CYBMUJFWSA-N 451.901 6.244 0 40 JKAB Cn1nc(C(F)(F)F)c(CSCc2ccccc2Cl)c1Oc1ccc(Cl)cc1Cl 3049213 OZQMXHZWPNWTNW-UHFFFAOYSA-N 481.754 7.625 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2C)c1 3237736 DKPXDWMACGUGCI-UHFFFAOYSA-N 477.973 5.281 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 3277687 JKEVVFMORLEFGP-SFHVURJKSA-N 495.714 5.682 0 40 JKAB CSCC[C@H](C(=O)Oc1c(Cl)cc(Cl)c2ccc(C)nc12)N1C(=O)c2ccccc2C1=O 3294511 RVTSUNANIIIMLA-GOSISDBHSA-N 489.380 5.173 0 40 JKAB COc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2C(C)C)cc1 3302472 KKQJRCAWXMMNAJ-UHFFFAOYSA-N 484.452 7.665 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1cc(C(F)(F)F)ccc1Cl 3304181 LCTHCTCEUIZUKV-UHFFFAOYSA-N 479.936 6.761 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)NCCC3=CCCCC3)nnc2-c2cccc(C)c2)cc1 3319832 MVOWKRICRWYCBR-UHFFFAOYSA-N 476.646 5.740 0 40 JKAB CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)cc1 3328233 UJSHHRZVZQSIHH-UHFFFAOYSA-N 489.420 5.561 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)COc1ccc(Nc2ccccc2)cc1)c1ccccc1 3333438 DLZOOERSQGJIDS-NRFANRHFSA-N 465.553 5.939 0 40 JKAB O=C(Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1cccc(Cl)c1)C(F)(F)F 3335963 QJFFXARIDKZQRH-UHFFFAOYSA-N 456.855 6.437 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(OCC)cc2)cc1 3345502 VOQQNLSNCMJYRR-UHFFFAOYSA-N 487.629 5.801 0 40 JKAB Cc1ccc(C)c(-c2nnc(O[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc23)c1 3347545 HLPVRTVOEDQDKT-MRXNPFEDSA-N 499.920 6.992 0 40 JKAB O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1 3388904 BHXQMBQGKMGQIV-UHFFFAOYSA-N 468.578 5.895 0 40 JKAB O=S(=O)(c1cccc(-c2nnc(SCc3cnc(-c4ccccc4)s3)o2)c1)N1CCCCC1 3457506 DOEPVQMATOUBTL-UHFFFAOYSA-N 498.655 5.327 0 40 JKAB CCN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1nc2c(C)cccc2s1 3538523 FCAZOVFEMFOLGO-UHFFFAOYSA-N 465.600 5.097 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc(=O)sc3c2)cc1C 3653807 CYQCXXCZADNYLA-UHFFFAOYSA-N 487.986 5.469 0 40 JKAB Cc1c(C(=O)NC(=S)Nc2nc(-c3ccc(Br)cc3)cs2)oc2ccccc12 3768050 IUTJIVFTAMUPBL-UHFFFAOYSA-N 472.389 5.754 0 40 JKAB CCCSc1nnc2c(n1)O[C@@H](c1c(F)cccc1Cl)N(C(=O)CC)c1ccccc1-2 8397666 OVOKJRXRIKYOEV-NRFANRHFSA-N 458.946 5.667 0 40 JKAB CCCCN(CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(-c3ccccc3)cccc12 8667853 ADWFYVIJDPDVJI-SSEXGKCCSA-N 487.087 8.158 0 40 JKAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)c2ccc3c(c2)OCCO3)cc1 8686467 LHOGNGVYBQEXRM-DEOSSOPVSA-N 478.614 5.126 0 40 JKAB Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)cs2)c1 8726381 CNDJSZDFDHOIJP-IBGZPJMESA-N 480.630 5.749 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1F)c1ccc(F)cc1 8810845 KOTQHVJXWOTGGS-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)C34CC5CC(CC(C5)C3)C4)c3cc(Cl)ccc32)cc1 8922900 AHVURNGGHZGGDX-JCQZWOIFSA-N 464.005 5.558 0 40 JKAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2O)cc1OC 8972220 KHIWSBRHNXGMNQ-UHFFFAOYSA-N 463.921 5.348 0 40 JKAB biogenic CC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 9056652 QHJBXSKJIYZAJP-CQSZACIVSA-N 470.982 5.167 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccc(C(=O)O)cc1 9064737 OLZRSSDRQHGKKG-PKNBQFBNSA-N 461.326 5.478 0 40 JKAB COc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)c1 9064947 GMDWUNJOYAIXDF-JXMROGBWSA-N 463.342 5.494 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)Nc4cccc(C)c4C)sc3n2)cc1 9109778 LWYLFZWDBGKTQL-UHFFFAOYSA-N 493.632 7.399 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(CCC3=CCCCC3)c2C)o1 9126345 SIZWVFDZFDGRGS-UHFFFAOYSA-N 451.592 6.029 0 40 JKAB C/C=C(C)/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C(\C)C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C 9131070 UIUDUFUTTXCNJT-FVZQQWSKSA-N 469.666 6.794 0 40 JKAB biogenic Cc1ccc(NC(=O)N(O)[C@@H]2N(NC(=O)Nc3cccc4ccccc34)C(=S)SC2(C)C)cc1 9144974 OJDWQDVFAOVGTQ-FQEVSTJZSA-N 495.630 5.546 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccc5ccccc5c4O)nc3c1[C@@H]2c1ccccc1 9158724 JLDJHBRFNCHSAH-HSZRJFAPSA-N 458.477 5.642 0 40 JKAB Cc1ccc2c(c1)[C@H]1CC(c3ccc(Cl)cc3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 9235379 FKPZSVAJAFGRGC-AREMUKBSSA-N 458.005 6.184 0 40 JKAB Clc1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@H]4c2ccccc2)cc1 9281726 CHGJJBHVCMUZNW-HSZRJFAPSA-N 460.924 6.884 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2c[nH]c3ccccc23)N1c1ccc(C)cc1 9309583 KJSKJXJPDHGLQJ-VWLOTQADSA-N 458.949 6.032 0 40 JKAB CCOc1cc(C(=O)n2nc3c4c(cccc42)C(=O)c2ccccc2-3)cc(OCC)c1OCC 9319158 AFXAPSKDRJZOPE-UHFFFAOYSA-N 456.498 5.132 0 40 JKAB C[C@@]12C[C@@H](NC(=O)N1c1cccc(C(=O)Nc3ccc4c(c3)OCCO4)c1)c1cc(Cl)ccc1O2 9319861 GULNPGOJCLMOTO-FQRUVTKNSA-N 491.931 5.133 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 9410356 QWYXBBHNWWJDRA-FCHUYYIVSA-N 494.521 5.657 0 40 JKAB CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3OC)=NN12 9452387 GMMAWGWVQDMRHL-OAQYLSRUSA-N 470.411 5.203 0 40 JKAB CSc1nc(NC[C@H]2CCCO2)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 9498538 RXXGEGHFSLILRU-CQSZACIVSA-N 472.680 5.602 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)NC[C@H](c1cccs1)c1c[nH]c2ccccc12 9503658 ZYMHCFCGHNNCAW-GBXCKJPGSA-N 463.578 5.071 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4cccc(F)c4)nn3)s2)c1 9578011 DSBLBYDAIOXDCD-UHFFFAOYSA-N 466.563 5.454 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(COc5ccccc5)nc4c32)cc1 9584003 PBOKCUOTAOMEBE-AREMUKBSSA-N 486.531 6.151 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2C)c1 9670879 LVGNVBQCFUDQHV-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 9730266 WSPRSIIIQQMMKH-UHFFFAOYSA-N 483.933 5.129 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@H]4C)c(Cl)c3N2)cc1 9781060 OXIAARDTXJYHNH-DAXOMENPSA-N 456.896 5.220 0 40 JKAB Cc1cc(C)cc(-n2ncc3c(=O)n(Cc4cc(F)cc5c4O[C@H](c4ccsc4)OC5)cnc32)c1 9812880 YCBPJJAFRHQOSU-AREMUKBSSA-N 488.544 5.056 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(OCc3ccc(C)cc3)cc2)n2ncnc2N1 9905578 NPOFHOWOENZRDT-AREMUKBSSA-N 465.557 5.402 0 40 JKAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N23)cc1 11766875 USWCTGIYKDAKAX-RSXGOPAZSA-N 479.536 5.472 0 40 JKAB biogenic CCCCc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N3CCC(C)CC3)CC2=O)cc1 12062226 MWDLBIITNBCFKL-HSZRJFAPSA-N 472.633 5.158 0 40 JKAB O=C(CCS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1 12080561 YUBADBNKYXECNL-UHFFFAOYSA-N 462.596 5.203 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1ccc(Br)c(C(F)(F)F)c1 12338465 GYQDKKTWIHNLKP-UHFFFAOYSA-N 473.195 6.186 0 40 JKAB O=C(CCCCN1CCCCC1)c1ccc2c(c1)/C(=C\c1ccc3c(c1)OCO3)c1ccccc1-2 12360523 JHSDAYRDRGDIQU-IMRQLAEWSA-N 465.593 6.824 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(-c2nc(CN3CCOCC3)cs2)cc1 12374738 WEXJJZYOWUKIGF-UHFFFAOYSA-N 451.636 5.187 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2cccc(C(F)(F)F)c2)N2C[C@H](C)C[C@@H](C)C2)c1C 12485535 YIYHGBBJAPVMAK-LNPFQXMTSA-N 490.591 7.296 0 40 JKAB Cc1ccc(-n2cnn(CN(C)[C@H](c3ccc(Cl)cc3)c3nccn3C)c2=S)c(C)c1 12560412 WJUIAICXHKGRLG-OAQYLSRUSA-N 453.015 5.086 0 40 JKAB CC(C)c1ccc(N(CC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c2nc3ccccc3s2)cc1 12566574 HPMIYZJQAJCYSQ-DWACAAAGSA-N 461.675 6.985 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](OC(=O)c2cccc(O)c2)c2ccccc2)sc2c1CC[C@@H](C)C2 12578020 GSIVOXRKDVKLPL-MWTRTKDXSA-N 493.581 5.292 0 40 JKAB COc1ccc(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1S(=O)(=O)Nc1ccc(C)cc1 12631089 BRPGKJNAYCSXLD-KRWDZBQOSA-N 495.626 5.247 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(Cc2ccccc2)[C@H](C)C2CC2)nnc1-c1cccnc1 12633408 RYTGXTNZUMBBKB-OAQYLSRUSA-N 483.641 5.557 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)C(C)(C)Oc4ccc(Br)cc4)c3)nc2c1 12650889 SBTXPUUZFVKHBH-UHFFFAOYSA-N 493.401 6.979 0 40 JKAB Cc1nc(C2CC2)[nH]c(=O)c1C(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1 12799004 PJULSPSJRMZKIU-UHFFFAOYSA-N 456.365 5.122 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12861074 ZVMUWRKOEOGWNV-UHFFFAOYSA-N 468.951 5.336 0 40 JKAB Cc1ccc(NC(=O)Cc2csc(COc3ccc(Cl)cc3)n2)c(Br)c1 12974577 QXJRLBSSOYMUNW-UHFFFAOYSA-N 451.773 5.628 0 40 JKAB C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CCC2 13014772 UXWDHXJPWLTRDR-XVNZFQOISA-N 458.558 5.556 0 40 JKAB CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)s1 13114760 RBJVGUPPCVJAHM-UHFFFAOYSA-N 493.658 5.460 0 40 JKAB O=C(Cc1csc(-c2ccccn2)n1)OCC(=O)N1c2ccccc2Sc2ccccc21 13141465 YGURTYAUDCHSHI-UHFFFAOYSA-N 459.552 5.120 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1 13145388 VHPQPYJZOARKMB-UHFFFAOYSA-N 488.565 5.817 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCCC1 13500190 HZDBGBZWFUOVGW-VWLOTQADSA-N 494.684 5.735 0 40 JKAB Fc1ccc(Cn2nnnc2[C@H](c2ccc(C(F)(F)F)cc2)N2CCc3ccccc32)cc1 13561737 FGBZIFABFRAPKL-QFIPXVFZSA-N 453.443 5.031 0 40 JKAB O=C(c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)N1CCc2ccccc21 13667594 PRWQXAFTHDIWQK-UHFFFAOYSA-N 468.578 5.285 0 40 JKAB CN(C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 13675048 DPYMKKHKPBRUMD-UHFFFAOYSA-N 482.911 5.217 0 40 JKAB Fc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 13776936 MGMUUBGBQNUQSL-AUSIDOKSSA-N 467.294 5.559 0 40 JKAB CSc1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 14155064 PRYFXALKKLYENC-UHFFFAOYSA-N 481.426 5.549 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)ccc3Cl)nc2c1 14272182 KQDCKUVWYOULKE-UHFFFAOYSA-N 469.368 7.215 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2)o1 14275462 GJMCWJBMWXICSZ-UHFFFAOYSA-N 488.956 6.238 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 14278045 XFSGDGDKQOAKTA-YRNVUSSQSA-N 481.379 7.586 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccc(Cl)cc2)cc1 14413559 ZYNVCOSDOMGJMC-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)c(Br)cc1OCc1ccc(C)cc1 16681430 RWUDHRGWEJPUME-JAIQZWGSSA-N 476.392 5.791 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c(C)cc(NS(=O)(=O)c3ccccc3)cc12 16807652 YNDANRWXQWUBLS-UHFFFAOYSA-N 478.570 5.233 0 40 JKAB Cc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3ccc(C)c(Cl)c3)c3ccccc23)cc1 17041712 GYRYBXOHPBLAIC-UHFFFAOYSA-N 466.990 5.524 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccccc2SC)S(=O)(=O)c2ccc(Cl)cc2)cc1 19856436 NKCOVCSERGTTGO-UHFFFAOYSA-N 491.034 5.295 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1 19931687 KBDGZWUSQSEHIB-RUZDIDTESA-N 466.603 5.322 0 40 JKAB COc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 20236544 WUQNSCOMZDRPMY-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N[C@@H]2CCCC[C@H]2NC(=O)COc2cc(C)ccc2C(C)C)c1 20357280 IHUHUHFOTKKZHW-CLJLJLNGSA-N 494.676 5.552 0 40 JKAB Cc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@@H]3C)cc2)c1C 20417909 QJCJCQSIVFBLEG-KRWDZBQOSA-N 483.634 5.781 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC)cc1 20455572 SOUVAPOBDWUELE-HSZRJFAPSA-N 487.021 5.120 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 20570496 HZBUCWOCWBSEJV-UHFFFAOYSA-N 486.528 5.422 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccccc3OCC)CC2)N=C1c1ccc(OC)cc1 20578355 ADLBHCFLSSQXNV-UHFFFAOYSA-N 480.634 5.463 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CCc3nc(CSc4nc5ccccc5o4)no3)n2)cc1 21355511 CUQPPHHICBRWON-UHFFFAOYSA-N 477.571 5.506 0 40 JKAB CCCCCCn1c(SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)nc2ccccc21 21373447 NOVLZTKWIMYTKG-FQEVSTJZSA-N 487.691 5.370 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 21576802 OSSQISQIEVWPDU-UHFFFAOYSA-N 497.639 5.940 0 40 JKAB CCOc1cc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)cc(OCC)c1OCC 21580371 PXXBUGYPUXJFOV-UHFFFAOYSA-N 475.545 5.687 0 40 JKAB COc1cc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)ccc1-c1ccc(CO)o1 21596016 GEUVJFNYFPGXSF-GXDHUFHOSA-N 474.538 5.234 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1ccccc1OCc1ccc(Cl)cc1Cl 22110560 AELDGIAGZMKPPD-UHFFFAOYSA-N 487.412 6.246 0 40 JKAB COc1cccc(CNn2c(-c3ccncc3)n[nH]c2=S)c1OCc1ccc(Cl)cc1Cl 22110662 ZMQUSIFHHSUJJS-UHFFFAOYSA-N 488.400 5.641 0 40 JKAB CCc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 22508563 FPARBIBUFYLUCF-PMERELPUSA-N 498.648 5.659 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(C(C)C)ccc3O)o2)cc1Cl 22537070 PMRRUBVRMPASIK-DHZHZOJOSA-N 454.979 6.264 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc5c6c4CCCN6CCC5)c23)C1 25777773 UUYQZZSMGDLSIM-SFHVURJKSA-N 490.673 5.139 0 40 JKAB CCCN(c1ccc2sc(C(=O)NCCc3ccccc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209247 MFVOKLCLYWCQQH-UHFFFAOYSA-N 492.666 5.788 0 40 JKAB Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1ccc(COc2cccc(Cl)c2)o1 28229864 HXYJADZLWFKWPR-UHFFFAOYSA-N 453.901 5.765 0 40 JKAB NC1=NC2=C(CCC/C2=C\c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)S1 28293837 AMMITHZBEDSBIV-IZLCOFNUSA-N 490.264 6.836 0 40 JKAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4ccc(Cl)cc4F)cc3)n2)cc1 32578512 OMXNSOZJNNRMOB-UHFFFAOYSA-N 453.857 5.222 0 40 JKAB CCN(CC)[P@@]1(=Nc2cccc(C(F)(F)F)c2)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C 32693762 NRNWXEVVBOYDLB-VYNDZEEYSA-N 489.526 7.280 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)cc1 33000493 JEBXKNMJDOUGQZ-UHFFFAOYSA-N 451.548 5.727 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 33415206 ZIIVHFBMHBMKOP-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)Nc2ccccc2C)cc1Cl 33504152 BQONBDWDAOEAQM-MOSHPQCFSA-N 498.029 5.834 0 40 JKAB C=CCc1cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N=C2O)cc(OC)c1OCC 33579624 XVBDHMAPQFAEDQ-XSFVSMFZSA-N 450.560 5.056 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)cc1C 34879959 MOWDFBKAJYQFDT-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1N=C(c2cccs2)C[C@H]1c1cccs1 35770824 UZRLEAKDVWEPLV-XLIONFOSSA-N 471.673 5.230 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 38755936 QBBKZIDNCYWSMS-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1 39748803 NJLSPKCESVIQNV-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB O=C(CNc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F)Nc1ccc(OC(F)F)cc1 40155662 CVTRNGNBZHXLJA-UHFFFAOYSA-N 479.405 5.610 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 44900169 BZKXWYIPGGVCQD-FQEVSTJZSA-N 491.038 5.057 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2c(sc3ncccc32)c1=O 48988287 UWHWMZSVGYAKBY-UHFFFAOYSA-N 476.986 5.330 0 40 JKAB CCOc1ccc(N(C(=O)/C=C/c2ccc(C(=O)NC)cc2)c2nc3ccccc3s2)cc1 58647675 CAXWZTSIIDCITQ-LICLKQGHSA-N 457.555 5.433 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2C)c1 59294296 QBYTWSWCFSYVMF-UHFFFAOYSA-N 451.548 5.146 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(Oc3ccc(F)cc3)c(C(F)(F)F)c2)cc1 59417209 ANHRSIHLXXGYQB-UHFFFAOYSA-N 461.455 6.952 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(F)c(Cl)c1 67292444 NTMFHDVVDKDCFV-UZGAPFOWSA-N 479.733 5.129 0 40 JKAB Cc1c(-c2nnc3sc(-c4cccc(OCc5ccccc5Cl)c4)nn23)oc2ccccc12 96194224 YFYYMELPVWEUCH-UHFFFAOYSA-N 472.957 6.807 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OC 98087006 NFRIWKOEVFLQQL-GHOUAXAESA-N 466.386 6.416 0 40 JKAB O=C1/C(=C\Nc2cccc3ccccc23)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 100406716 CVJIAFDIJRUKQP-KQWNVCNZSA-N 458.439 6.499 0 40 JKAB O=C1[C@H]2CC[C@@H](c3ccccc3)C[C@@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 101464149 YVSVXKPWJPJXJM-WTNAPCKOSA-N 466.364 6.859 0 40 JKAB CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102738162 MHVHYYNMBVRZLE-KWXIBIRDSA-N 486.568 5.234 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1c1ccc(C)cc1 102866283 IJDHIMQCXLSYDB-NYULUDCUSA-N 487.625 5.420 0 40 JKAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccccc5c4[C@H]4CC[C@H](C(C)(C)C)C[C@@H]4[C@@H]3C2=O)cc1 102955062 NGHZDEOYHINSAY-CSMYDFASSA-N 484.596 5.926 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O)N1CCCC1 106765495 BNDXVZSYHOQHJT-XKZIYDEJSA-N 479.989 5.002 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(F)cc3)cc2Br)c(C)c1 108221784 ZADAMLHESQURPS-UHFFFAOYSA-N 457.343 5.835 0 40 JKAB CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC(C)(C)[C@@H]3C(C)(C)[C@@]132 118936179 ZGVKDKWTAFHTSH-PHKJWMKESA-N 456.799 9.005 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@H]3CC(=O)[C@]23C[C@@H]13 118936309 YGYBXBXRWYWXHH-HHUFISPXSA-N 456.711 7.218 0 40 JKAB CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)C[C@H]1OC(C)=O 123243766 OXIWJSLKPDAMRJ-ZFQULLPCSA-N 488.753 7.581 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccc(F)cc3)c3ccc(F)cc3)[C@H]2C(=O)N1c1c(F)cc(F)cc1F 169537184 BRZVXHAFVVBIFJ-QXVOXHNYSA-N 493.431 5.806 0 40 JKAB O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)c(O)c(-c3ccc(C(=O)O)cc3)c2)cc1 199994021 QTOQRCNXHQVRPO-UHFFFAOYSA-N 454.434 5.488 0 40 JKAB CC[C@@H](Sc1nc2ccsc2c(=O)n1Cc1ccc(C)cc1)C(=O)Nc1ccccc1OC 206594572 XIQVVDRQZWBZAN-OAQYLSRUSA-N 479.627 5.333 0 40 JKAB CC[C@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc(OC)cc1 216455838 YUCDRKMMTCCYFU-QFIPXVFZSA-N 458.967 5.031 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 222687311 VFTDDRWVKJMZLH-GFCCVEGCSA-N 477.816 5.182 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 222740240 MDUXQOPKOVZMGV-HSZRJFAPSA-N 473.375 5.061 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 223033015 NKEBIDCRNVQPJY-HOTGVXAUSA-N 485.452 5.698 0 40 JKAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)c1 223181614 WORCIGNZYNANLE-HNNXBMFYSA-N 451.394 5.100 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 223213197 VSQOYNZEWHHQKX-AREMUKBSSA-N 479.020 5.112 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)/C(=C/c1ccco1)NC(=O)c1ccccc1 223292340 LSEWFWAUBLPFCT-STZFKDTASA-N 475.397 5.407 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1C(C)C 223353131 CBXCSDHSBPECBO-GOSISDBHSA-N 481.058 5.204 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 223375826 PKPRGDQGEFXXMY-YWEHKCAJSA-N 488.697 6.032 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 223481368 VPRQKBBMWSGGBP-VWLOTQADSA-N 452.957 5.666 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2cccc3ccccc23)ccc1Cl 223529308 UWWJRWILHYKFTN-UHFFFAOYSA-N 495.000 5.411 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)cc(C)c1 223686188 INRBMTJMVUPZRP-NEKDWFFYSA-N 490.619 5.376 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 223830685 WXQGRFCMTQFAOW-IZZNHLLZSA-N 489.044 6.410 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223830827 KGYQVJOWIWZJGM-ZEQRLZLVSA-N 476.005 5.497 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223971061 WPXBWTPXYYKKOU-KAYWLYCHSA-N 487.673 6.141 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)cc1 223995228 PUPDVHGTVBWEEN-DQEYMECFSA-N 453.571 5.008 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)cc1 224004043 XFTVMTXWOMYWRT-QDPGVEIFSA-N 472.629 5.101 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 224019157 RKHDMXSZEOQEFG-MRXNPFEDSA-N 467.462 5.559 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 224109563 MIXAYTLXABIJFE-SANMLTNESA-N 463.021 5.357 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1cccc(Cl)c1 224149185 OXVUCGPHOLYXAB-UHFFFAOYSA-N 471.984 6.770 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224180593 AZCORCQVOMSBRK-MHZLTWQESA-N 472.629 5.237 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1cc(C)cc(C)c1 224200053 JMIWGFFTTYGCSH-UHFFFAOYSA-N 451.566 6.410 0 40 JKAB COc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1COc1ccc(-c2ccccc2)cc1 224224756 SSJHQXLAZMWFCL-FQEVSTJZSA-N 471.984 7.086 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 224332139 FEFLKXYIDYXFIL-IZZNHLLZSA-N 471.651 6.874 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224445613 OCRQHDYTIZYPSU-LOSJGSFVSA-N 459.546 6.057 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1ccccc1Cl 224478205 CVPISBPKKAIIPG-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc3ccccc23)cc1COc1ccc(C(C)(C)C)cc1 224520484 ZCKJBBJDGAFEKQ-UHFFFAOYSA-N 453.582 7.367 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1cc(C)cc(C)c1 224567651 VOXUUQPZJKNBQQ-AREMUKBSSA-N 482.690 5.411 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2OC)c1 224576935 WCANOAQQIUGENO-JWQCQUIFSA-N 456.571 5.067 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(Cl)ccc2C)o1 224584544 NPXVGBBPNSDQHI-JWQCQUIFSA-N 476.001 6.489 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C)c(Cl)c2)o1 224584829 XZWYFODGRVYWQK-DQEYMECFSA-N 476.001 6.489 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(Cl)cc1 224677141 KOGWIETUAIZSSM-INIZCTEOSA-N 497.886 5.527 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 224700255 LPDKRWGRUUNSBY-LJQANCHMSA-N 473.455 5.447 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(Cl)cc1 224725464 PMBQYTRHUWWKIS-KRWDZBQOSA-N 495.845 5.203 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224793626 MGYIZFPWZCULRO-SANMLTNESA-N 497.466 6.009 0 40 JKAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c1 224878780 OUPSKFBLJWJXTA-GOTSBHOMSA-N 490.972 5.107 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1C 224941661 HJZVGVCOBQPSSU-UHFFFAOYSA-N 477.630 5.128 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224951494 AHAYYKDSFMIKDY-UHFFFAOYSA-N 467.750 6.985 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 225068845 JILOBPHLHXJRFM-RUZDIDTESA-N 452.664 5.734 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)c(C)c1 225119175 OEZYEGSRYYUOEI-AREMUKBSSA-N 450.623 5.247 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)cc1Cl 225122806 ADBWQODENATXGE-GOTSBHOMSA-N 482.053 5.889 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 225277080 KPYQGUZJKXLJLL-HOTGVXAUSA-N 469.840 5.911 0 40 JKAB Fc1cccc(Cl)c1CSCCNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1 225368083 YWFAZSGILMGVOY-UHFFFAOYSA-N 457.345 6.371 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225631491 ISLQSOKCNYQZDN-ZDUSSCGKSA-N 459.776 5.270 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225656120 NNPXFERMFQBIHP-NLFFAJNJSA-N 454.630 5.778 0 40 JKAB COCCOc1ccc(NC(=O)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc2)cn1 225944264 RPUDHNMMDFHYBI-UHFFFAOYSA-N 466.581 5.469 0 40 JKAB CCOC(=O)c1cc(I)c(OCc2cccc3ccccc23)c(OCC)c1 226325288 BPSXBRWUFXQQQB-UHFFFAOYSA-N 476.310 5.599 0 40 JKAB Cc1nc2cc(C(=O)N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)ccc2n1-c1ccccc1 257204135 ATDSHIOEYZAPPA-UHFFFAOYSA-N 467.447 5.080 0 40 JKAB Cc1cc(C)n(-c2cccc(C(=O)N3CCC[C@H](c4cncc(Oc5ccccc5)n4)C3)c2)n1 257208739 BNKWPXMZZWJJOG-QFIPXVFZSA-N 453.546 5.091 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2F)C1 257216730 CVVYMRHRZBPZFB-GDLZYMKVSA-N 474.576 5.176 0 40 JKAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OCC)CC2)cc1 408557047 KOFZWNSBQKCJBV-UHFFFAOYSA-N 479.042 5.121 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)cc1NC(=O)c1ccc(Cl)cc1 408557970 PFTXJKYOYSDQEZ-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1 408646493 OWNGESOQAMGQKA-UHFFFAOYSA-N 460.530 5.332 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1C 408677348 CTHWOUNYLMIINK-QGZVFWFLSA-N 492.519 5.529 0 40 JKAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3cccc(C(=O)Nc4ccccc4)c3)c2c1 408688205 WLCROASWVKYBRF-UHFFFAOYSA-N 457.533 6.715 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 408695517 VUMFIYIVRKVAIZ-JOCHJYFZSA-N 493.412 5.899 0 40 JKAB O=C(Nc1cccc(F)c1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Br)cc2)n1 408698727 RYJYYORFNFROMO-UHFFFAOYSA-N 455.262 5.227 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)c(OC)c3)S2)cc1 408781893 FNSRISDGUBUZSA-KLKBWYFJSA-N 490.581 5.134 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 408865240 CAXHAUBYXRPILE-AREMUKBSSA-N 497.085 5.777 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4cccc(F)c4)cc3)C2=O)c1 408930710 BAIDAHBHVJGFNX-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1c1ccccc1Cl 409061149 WGEHWRZMRFIBAE-QPEQYQDCSA-N 489.572 5.812 0 40 JKAB CC(C)c1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409062447 VCNOKRUXIHQGOA-UHFFFAOYSA-N 491.440 5.946 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccncc2)c1 409102117 ZYINCONAAIBTPP-UHFFFAOYSA-N 469.492 5.387 0 40 JKAB Cc1ccc(COc2c(Cl)cc(Cl)cc2CNc2ccc(Oc3ccccc3)cc2)cc1 409120699 VSYRNEDTGPYRSN-UHFFFAOYSA-N 464.392 8.285 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1OCc1ccc(Br)cc1 409133367 MCAJYYFXZDPTKL-DEDYPNTBSA-N 492.391 5.110 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4F)c3)C2=O)c(C)c1 409180541 ZFDUWHIFPBPIOF-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSCc2c(Cl)cccc2Cl)cc1 409181254 AEAVFHNYBFDOJH-UHFFFAOYSA-N 495.453 5.975 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409265648 NEUCIGAGCRUDBH-IFYYMMSRSA-N 462.515 7.254 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Cl)c(OCc2ccccc2)c(OC)c1 409376468 AZRFOVWVSGMIKM-NRFANRHFSA-N 470.978 5.695 0 40 JKAB Cc1cnc(Nc2cc(C3CCN(C(=O)[C@@H]4CCCCN4C(=O)OC(C)(C)C)CC3)ccn2)s1 585262666 QLPQUGBUTCPZKW-FQEVSTJZSA-N 485.654 5.086 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)CCc2cc(C(=O)N(CC(=O)O)Cc3ccccc3Cl)ccc2O1 585266973 FBBLUQLZMYFJFN-HHHXNRCGSA-N 498.406 6.047 0 40 JKAB Cc1ccccc1-c1ncc(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)cn1 643562457 VPWSNEKBZNVSFE-UHFFFAOYSA-N 498.671 5.298 0 40 JKAB CCCN1CCCCCCN(C(=O)Cc2cccnc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581891 GFEIZDPJQDYRBO-VPUSJEBWSA-N 477.649 5.269 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H]1c3c(C(F)(F)F)nn(-c4ccccc4)c3OC(C)(C)[C@H]1CS2 642831 XZIPNQQJIIEHSP-ICSRJNTNSA-N 496.558 6.410 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)Nc1ccccc1Br 651084 MLPCWLOYOARHEW-UHFFFAOYSA-N 495.402 5.192 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4)c(Cl)c3N2)cc1 674831 SPIVNILPLWYUBP-IAGOWNOFSA-N 464.875 5.135 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1)OCc1ccccc1 829468 DSWHPGDHHZAUEY-XMMPIXPASA-N 496.592 5.768 0 40 JKAB Cc1ccc(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)cc1 845225 IHELCOZLCCKKPT-UHFFFAOYSA-N 475.268 5.738 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865869 AXGCSSKRRNJHGZ-WCQYABFASA-N 461.296 6.164 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)cc1 886635 ZARYYMNEYMSGFW-UHFFFAOYSA-N 494.020 5.662 0 40 JKAB CCc1ccc(NC(=S)N(Cc2ccccc2OC)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 928142 MABKATYCUTTZMZ-UHFFFAOYSA-N 487.625 5.507 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3ccc(C)cc3)c(C(=O)Nc3cccc(C)c3C)sc2n1 1320806 HLTXOEKKPOWKIN-UHFFFAOYSA-N 474.586 5.138 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1 1333220 HAEDMQUTQJOKRD-RUZDIDTESA-N 454.505 5.259 0 40 JKAB CCc1ccc(Oc2coc3cc(OC(=O)c4c(Cl)ccc(Cl)c4OC)ccc3c2=O)cc1 1775214 VMWADPKZAZGSPW-UHFFFAOYSA-N 485.319 6.682 0 40 JKAB COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2cccc(C)c2)C[C@@H](C(C)C)OC4)cc1 1820773 QYWVJEDQBVRRIH-QFIPXVFZSA-N 492.666 6.154 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc1 2060182 BGIAQYBWRQCSGM-UHFFFAOYSA-N 458.377 6.426 0 40 JKAB CCCCc1ccc(-c2csc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C(=O)OCC)cc1 2109102 OPVPUNRPNYVSGT-RTWAWAEBSA-N 483.630 6.320 0 40 JKAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)cc1 2231051 SYSALKAHLPVYDG-UHFFFAOYSA-N 481.581 5.488 0 40 JKAB CC(C)CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@H](C(C)(C)C)C3 2272608 HUPIFVBKSFOYBH-IBGZPJMESA-N 454.705 6.796 0 40 JKAB O=C(COc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccccc1)C[C@H](c1ccc(Cl)cc1)N2 2427060 MDPFEIKSRYWGNJ-FGZHOGPDSA-N 459.937 5.095 0 40 JKAB Clc1cccc(-c2c(-c3nnnn3-c3ccccc3)cnn2-c2ccc(Cl)c(Cl)c2)c1 2556107 KIYFSVYZOREABF-UHFFFAOYSA-N 467.747 6.142 0 40 JKAB CCCCCC[C@H](C)n1nc(O)c2c1NC(=O)CS[C@@H]2c1ccc(Br)cc1 2605586 OSVMSWUEFJVHMO-SCLBCKFNSA-N 452.418 5.657 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)NCc1ccc(F)cc1 2633830 CWQBITQDTHZIPT-UHFFFAOYSA-N 493.629 5.264 0 40 JKAB CCOC(=O)c1[nH]c(CSc2ncc(C(F)(F)F)cc2Cl)c(C(=O)OCC)c1C 2636475 AWLTXAJECBJLRG-UHFFFAOYSA-N 450.866 5.036 0 40 JKAB Clc1ccc(Cc2nnc(-c3cccc(COc4ccc(Br)cc4)c3)o2)cc1 2804067 MOYIYAJLWYBACO-UHFFFAOYSA-N 455.739 6.322 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 3117291 AUEBYKNPNUVRSR-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB Cc1cccc(OP(=O)(Nc2ccc(SC(F)(F)F)cc2)Oc2cccc(C)c2C)c1C 3185521 QFWKEMUBBQIBDQ-UHFFFAOYSA-N 481.476 8.210 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)s1 3208614 LCCWRTPGVZHRPU-UHFFFAOYSA-N 460.169 6.866 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12)NCc1ccco1 3219530 SVZCQBVSVFAYRF-UHFFFAOYSA-N 462.505 5.635 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1 3279470 LLMDBQRHKBBFJW-NDEPHWFRSA-N 480.520 6.133 0 40 JKAB Cc1c(-c2nc(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)s2)c(=O)n(-c2ccccc2)n1C 3305420 LKPWRYYVHYFOOA-UHFFFAOYSA-N 485.996 6.159 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1c(Cl)cccc1Cl 3319723 PMVCWYRMJGOEIQ-UHFFFAOYSA-N 461.399 6.033 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)NCc1ccc(Cl)cc1 3321689 ROUGVXABLXXSES-UHFFFAOYSA-N 483.424 5.709 0 40 JKAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)NC(c2ccccc2)c2ccccc2)n1 3451507 FTXIZDSRSPYBAS-UHFFFAOYSA-N 464.978 5.132 0 40 JKAB CCN(CC)CCCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc(-c2ccc(Cl)cc2)cs1 6511278 HSUNFSLSXJAEIT-UHFFFAOYSA-N 484.109 7.140 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 6924450 RUCRJDMKMPLSCC-UHFFFAOYSA-N 465.336 6.660 0 40 JKAB Cc1nc(C(=O)Nc2cccc(Cl)c2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl 8773056 XYJMTQMZENNVOR-UHFFFAOYSA-N 474.175 6.229 0 40 JKAB aggregator COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(-c2nc3ccc(C)cc3o2)ccc1Cl 8831933 GUXHRVKBSLQUED-UHFFFAOYSA-N 461.732 7.024 0 40 JKAB COc1cccc2c1O[C@@]1(CCOC(C)(C)C1)N1N=C(c3ccc(Br)cc3)C[C@@H]21 8836985 ADZFJINDIQVETQ-WMZHIEFXSA-N 457.368 5.287 0 40 JKAB biogenic COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1OCC(=O)c1c(C)[nH]c2ccccc12 8877326 LWJDURVSXWAHQO-UHFFFAOYSA-N 497.547 6.145 0 40 JKAB biogenic Fc1ccc(Sc2cc(CSCc3ccc(Cl)cc3)nc(-c3ccccn3)n2)cc1 8888093 GSKPGTVXIAPGOH-UHFFFAOYSA-N 453.995 6.916 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)ccc12 9033963 GAKMYIRCFYICHD-QFIPXVFZSA-N 477.557 5.306 0 40 JKAB biogenic O=C(Nc1cc(F)ccc1F)c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1 9101257 LSPXRALVWXBKLO-UHFFFAOYSA-N 455.411 5.319 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3cccnc3)n2-c2ccccc2C)c1C 9128072 TTZNEWMPKWITHY-GOSISDBHSA-N 489.601 5.123 0 40 JKAB COCc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc2c1-c1ccc(Cl)cc1 9261161 TZWZWJRRPKLNMJ-UHFFFAOYSA-N 486.708 7.189 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C)c(C)c3)c3cc(Br)cc(C)c3n2)cc1 9371779 LMIWNHCVWOEQJD-UHFFFAOYSA-N 459.387 7.150 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)N1CCN=C1SCc1cccc(C(F)(F)F)c1 9381088 FSEOQHSTQHXESO-UHFFFAOYSA-N 454.517 6.047 0 40 JKAB CCc1cccc(CC)c1-n1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1S[C@@H](C)CC 9390879 BANAYEHIWGDHED-CBKZDSQWSA-N 480.722 6.115 0 40 JKAB COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1OC 9397264 SSEANXOSIDUMBM-NLFFAJNJSA-N 450.922 5.608 0 40 JKAB CCCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)c1 9408954 MWMBGGLFVPHGLH-FNZWTVRRSA-N 461.562 5.076 0 40 JKAB Brc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)cc1 9462940 XLWUHVIYJNABNX-VWLOTQADSA-N 488.429 5.985 0 40 JKAB O=C(Cc1cccs1)Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1 9491008 PWJRDXIISLYBDG-UHFFFAOYSA-N 454.545 5.045 0 40 JKAB COc1ccc(Cn2c([C@H](CCSC)NC(=O)c3ccccc3)nc3ccccc32)cc1F 9493563 NHGCVIANFKAKMD-QFIPXVFZSA-N 463.578 5.457 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)on1 9644455 NGLUCFARYLRSHI-UHFFFAOYSA-N 451.527 5.090 0 40 JKAB CCOc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@H](C)c3ccc(Cl)cc3Cl)o2)cc1 9647116 NVKAIKMLAYBYSH-CHWSQXEVSA-N 466.390 5.800 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)o2)cc1OC 9670475 PNGNMXDNKAUSIX-UHFFFAOYSA-N 473.860 5.157 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(C3CC3)n2Cc2ccccc2)c2ccccc2)c1 9815564 PODBMDJQNGEKMF-VWLOTQADSA-N 468.626 6.293 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)c3ccc4ccccc4c3)sc2c1 9833688 YHGBSZSIOZNDBA-UHFFFAOYSA-N 484.602 6.685 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)n2ncnc2N1 9905429 RQYAQOQJMOZDOQ-DEOSSOPVSA-N 471.948 5.438 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)[C@H]2[C@H]([C@H]4CC[C@@H]2C4)[C@H](c2ccccc2)N3)CC1 9907580 IOIZBKUMHAOUEQ-GZENYTQFSA-N 493.651 5.954 0 40 JKAB CC(C)CN(CC(C)C)C[C@@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 9968839 FOJPZCWYJLWHLP-AREMUKBSSA-N 468.663 5.010 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1NC(=O)c1ccccc1C 10060020 JYXKCBJHVKOFTB-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB C[C@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 10111807 IRVGCOQDFBYEEW-IBGZPJMESA-N 485.049 5.710 0 40 JKAB CCCOc1cccc(C(=O)Nc2ccc(-c3nc4cc(CC)cc(Br)c4o3)cc2)c1 10119738 RVCBRHUKCOHRHG-UHFFFAOYSA-N 479.374 6.861 0 40 JKAB CSc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 11859573 POLMJDIEAXQIPX-FSSWDIPSSA-N 484.499 5.478 0 40 JKAB CC1(C)O[C@]2(CC[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)CN1C(=O)CSC1=NCCN1 12402485 FJIROWAKFHDSJC-HEKVMWRDSA-N 487.754 5.445 0 40 JKAB biogenic COc1ccc(-c2ccc(C3=NNC(c4ccc(Cl)cc4)=Nc4ccc(OC)cc43)cc2)cc1 12497704 JREVFVOFOTUOFZ-UHFFFAOYSA-N 467.956 6.458 0 40 JKAB O=C(CSc1cc(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2n1)NCc1ccccc1 12551118 IUEKXFMDXIIFLI-UHFFFAOYSA-N 495.526 5.914 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(C4CC4)nc(N4CCN(C(=O)c5ccccc5)CC4)c23)C1 12638413 HLWXCBFABHTDTD-HXUWFJFHSA-N 474.674 5.682 0 40 JKAB CCc1ccc([C@H]2CN3C(=O)CN(Cc4ccccc4Cl)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12872405 FYQZMVBQAZOSPJ-DJUQAAIZSA-N 498.026 5.615 0 40 JKAB biogenic O=C(COc1ccc(C2SCCCS2)cc1)OCc1nc(-c2ccc(Cl)cc2)no1 13068371 JKBIQHAYRHIPGV-UHFFFAOYSA-N 462.980 5.381 0 40 JKAB CN(Cc1ccccc1)Cn1nc(COc2ccc(Cl)cc2)n(-c2ccccc2)c1=S 13074150 BUIKEQSEACNFNC-UHFFFAOYSA-N 450.995 5.725 0 40 JKAB CC(=O)N1C[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2NC2CCCCC2)Oc2ccccc21 13100617 VJCWUASLPPUVPZ-JOCHJYFZSA-N 461.484 5.203 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccc2c(c1)-c1ccccc1C2 13129325 DYFGWDRNDJMGGV-UHFFFAOYSA-N 495.003 6.585 0 40 JKAB Cc1ccc(N[P@]2(=O)C3=C(N4CCCCC4)CC(C)(C)CC3=NN2c2ccccc2)cc1C 13302887 FZGVXVMJWFOBFS-MGBGTMOVSA-N 462.578 7.302 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(OC)cc2)c1 13498050 IVGSYQMDQLVADY-MHZLTWQESA-N 492.641 5.531 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCC3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13499045 FJZJVIVICYBBPF-SANMLTNESA-N 476.669 5.779 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13499311 PURMLDJEBBXDJR-AREMUKBSSA-N 498.656 5.476 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1ccc(OC)cc1 13502111 ZYEPHIDJXUFJGH-HHHXNRCGSA-N 487.600 5.326 0 40 JKAB CN(CC(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)CC(C)(C)C)cs1)C1CCCCC1 13565773 HHLCRAVIPMSFTI-UHFFFAOYSA-N 468.667 5.338 0 40 JKAB COC(=O)[C@@](Nc1nc2ccc(Cl)cc2s1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C 13570574 YKJOJACQXFLITD-INIZCTEOSA-N 488.852 5.836 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Sc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2 13601481 POBDTPKUVCLCDF-UHFFFAOYSA-N 450.991 5.710 0 40 JKAB COc1ccc(-n2nc(-c3ccccc3)c3c2N=C(O)C[C@@H]3c2ccc(OC)cc2OC)cc1 13682722 IXIIXTNUMIHNPK-JOCHJYFZSA-N 455.514 5.689 0 40 JKAB O=c1/c(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2nc(/C=C/c3cccs3)nn12 13776846 OEABMOPGFKYQER-FHZYVREQSA-N 471.485 5.209 0 40 JKAB Cc1cccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C(C)(C)C)C5)cc2)c1 13894284 UZNHPUBZSJPQMG-HXUWFJFHSA-N 488.653 6.569 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)Nc1cccc(Cl)c1Cl 13955488 KCBWQQAKFFSFNJ-RUZDIDTESA-N 478.379 6.357 0 40 JKAB Brc1ccc(-c2nnc(CN3CCC[C@H](c4nc5ccccc5s4)C3)o2)s1 14124668 CKRLEHLQSYWVDX-LBPRGKRZSA-N 461.410 5.550 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc2ccccc2c1 14270437 WWMRYEZSZBTFKH-UHFFFAOYSA-N 458.930 5.823 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1cc(Cl)ccc1Cl 14272015 ZVOFKZSZHXVIHH-UHFFFAOYSA-N 468.192 7.829 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4ccc(C5CCCCC5)cc4)ccc3o2)cc1 14272557 YWWWZTXTTDQJQW-UHFFFAOYSA-N 456.542 6.569 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 14273074 QIIBBLOITGEKNA-CQSZACIVSA-N 469.324 6.398 0 40 JKAB O=C(NC(=S)Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccc2ccccc2c1 14275202 SUPORDUUFCYDES-UHFFFAOYSA-N 473.941 6.134 0 40 JKAB O=C(Nc1nc(-c2ccccc2Cl)cs1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 14375614 LMTMXWQUDAYWPE-UHFFFAOYSA-N 472.957 5.474 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)cc1 14413593 GOMNQMIDUDQKFS-UHFFFAOYSA-N 476.520 5.663 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1c(C)cccc1C 15783735 GFRDGEQZYMHUHG-ISKFKSNPSA-N 482.609 5.785 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1Cl 15840271 UUSQQMFBXZBZHO-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 16430053 ZBGLUJAORGHWAP-VMPITWQZSA-N 458.326 5.921 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCCOc3c(C)cccc3C)CC2=O)c1 16776831 MWTCPXYOCRMHCT-JOCHJYFZSA-N 499.611 5.660 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc4c(c3)OCO4)nccn2n1 16842411 GRXXBZZPBFLVFG-UHFFFAOYSA-N 476.558 5.035 0 40 JKAB CCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccccc3)n2)cc1 16845733 QGLYPTCZBPIMJI-UHFFFAOYSA-N 462.556 5.188 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1 16977692 SRXUGPQWBFSEEE-UHFFFAOYSA-N 461.012 5.299 0 40 JKAB COc1cccc(/C=C\c2nc3ccccc3nc2/C=C/c2cccc(OC)c2OC)c1OC 16997768 SJKUEZWJMOLRGB-JRDMOELTSA-N 454.526 6.005 0 40 JKAB CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1 17289638 NDCSLSQMEBPVPR-HSZRJFAPSA-N 457.615 5.141 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1)c1ccc(C)cc1 20042210 TXQPBPMXRKYTBF-RUZDIDTESA-N 450.604 5.151 0 40 JKAB CSc1nc(SC(C)C)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20393566 JLWGFXAQRZNWCZ-UHFFFAOYSA-N 476.693 5.150 0 40 JKAB Cc1ccc([C@@H](NC(=O)COc2ccc(C(C)(C)C)cc2Br)c2ccccc2)cc1 20487320 CBIFJUQCNDNZIC-VWLOTQADSA-N 466.419 6.340 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3n2)cc1 20610628 IPUQBWRZRPFLIR-UHFFFAOYSA-N 456.933 6.710 0 40 JKAB Clc1ccc(COc2ccc(CNCc3ccccc3Cl)cc2Br)cc1 20876431 XUOTYENVNWNYOR-UHFFFAOYSA-N 451.191 6.625 0 40 JKAB CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1 21576834 UHVMWQFJZCUXJU-UHFFFAOYSA-N 453.542 5.210 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccc(Cl)cc1 21576869 YEHDVRFTVZPBEW-UHFFFAOYSA-N 459.933 5.301 0 40 JKAB CC(C)Oc1ccc(-c2noc(CSc3nc(O)c4[nH]cc(-c5ccccc5)c4n3)n2)cc1 21731030 JWBRSKOJCFOLSP-UHFFFAOYSA-N 459.531 5.460 0 40 JKAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1 23151321 MNMRMNDFGOWWHZ-JOCHJYFZSA-N 480.362 5.189 0 40 JKAB CC(C)(C)c1ccc(OCc2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccccc2)cc1 26506406 JUEGCOBIWMLOEL-UHFFFAOYSA-N 475.589 6.258 0 40 JKAB COc1ccc(-c2nc3c(c(S[C@@H](C)C(=O)Nc4cccc(OC)c4)n2)COC(C)(C)C3)cc1 27792816 KICRUNLGHNLTJG-INIZCTEOSA-N 479.602 5.131 0 40 JKAB Cn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NC(=O)c3ccc(C(C)(C)C)cc3)cc21 28049053 NUZMTZAPTONCQJ-UHFFFAOYSA-N 480.033 6.231 0 40 JKAB O=C(Nc1cnn(Cc2ccc(F)cc2Cl)c1)c1ccc(COc2ccc(F)cc2F)o1 28230769 DVLGMDSJUJYNJC-UHFFFAOYSA-N 461.827 5.426 0 40 JKAB CC(C)Oc1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 30870500 LDFLTBLUKVEVAW-NDEPHWFRSA-N 474.626 5.221 0 40 JKAB O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1cc(-c2ccc(Br)cc2)on1 32622359 AVCUSPXUIWCIRA-NRFANRHFSA-N 454.368 5.061 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c(/C=C/c2ccc(F)cc2)nc2ccccc21)[C@@H](C)COC 32664144 IBRHZULQIPYIMV-LXKWBGADSA-N 485.603 6.285 0 40 JKAB O=C(N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1)c1ccc(F)cc1Br 32936590 PRZHFVLQCFLMKZ-FQEVSTJZSA-N 456.290 5.248 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)Cc2ccc(Cl)cc2)c(C)c1 33854711 FFMOKTZIIKICRQ-UHFFFAOYSA-N 485.049 5.712 0 40 JKAB O=C(COc1ccc2c(c1)OCO2)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 34780111 SWNQDWSXWLGZHT-DWHHXGELSA-N 478.595 5.740 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2Cc1ccc(Br)cc1 35400880 OEXIJWDRCUCGMY-UHFFFAOYSA-N 492.804 6.172 0 40 JKAB CCc1ccc(Cn2c(=O)c3sccc3n3c(SCc4cccc(OC)c4)nnc23)cc1 35528256 RZUMVQYRLVIXNL-UHFFFAOYSA-N 462.600 5.017 0 40 JKAB O=C(CCc1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)Nc1c(Cl)cccc1Cl 36621634 LLKHXVPEDFMLCF-UHFFFAOYSA-N 470.238 5.281 0 40 JKAB Cc1c(NC(=O)c2sc(-c3ccccc3)cc2OCc2ccccc2)c(=O)n(-c2ccccc2)n1C 40140050 INXLMCVUNFVOMW-UHFFFAOYSA-N 495.604 6.044 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)n1Cc1ccccc1 40159133 ZCUWJNQKPQSSOV-AWEZNQCLSA-N 472.492 5.431 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(OC)c4)nc3c2)cc1 40717339 LAERHCKVNBGNMT-UHFFFAOYSA-N 475.570 5.809 0 40 JKAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 58978794 PQOLTBATDACOMG-UHFFFAOYSA-N 464.631 5.909 0 40 JKAB CCc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1 59723545 IDMVDTKBNOJWBO-UHFFFAOYSA-N 451.320 5.837 0 40 JKAB COc1ccc(-n2c(SCc3noc(-c4ccc(Cl)cc4)n3)nnc2-c2ccncc2)cc1 62640584 FBQSDZGEXNBCQJ-UHFFFAOYSA-N 476.949 5.334 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2scc(-c3ccc(Cl)cc3)c2-n2cccc2)c1 64472748 TTZLUAHVENWAKD-UHFFFAOYSA-N 450.947 6.288 0 40 JKAB S=C1NC2=C(CCC/C2=C/c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1 67172419 IWXXDSJDIVRJJH-LJQBUTKESA-N 490.264 6.252 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccsc2c1=O 67216387 CZRIXQJMCVEORW-UHFFFAOYSA-N 492.409 5.493 0 40 JKAB Cn1cc(-c2ccc(Cl)cc2)c2ncn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c21 67235726 LFJJMNMGGWZUIJ-UHFFFAOYSA-N 495.288 5.366 0 40 JKAB CC[C@@H]1CCCCN1c1cc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)ncn1 67255828 AVPXGWBRRUFFBD-CQSZACIVSA-N 458.937 5.649 0 40 JKAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)c(OC)c1 67295241 KBKBUAPDBLYMEE-GFMRDNFCSA-N 486.347 5.154 0 40 JKAB CC(=O)N1C[C@H](C)CC[C@]12O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 70691890 NMSBQRSQYHTTIB-OMRXZHHXSA-N 457.699 5.626 0 40 JKAB biogenic O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1cccc2c(Br)cccc12 72229890 PXNHIHZDYCFTSO-HSZRJFAPSA-N 466.762 6.590 0 40 JKAB CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@@H](O)C(C)(C)[C@H]6CC[C@]54C)[C@@H]2[C@@H]1OC3=O 72332806 BVJDDPRBYGBPKD-PCKPYFNISA-N 456.711 6.764 0 40 JKAB O=C1N/C(=C\c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1 98087045 IMNWTNWRIFKHEJ-FMCGGJTJSA-N 459.908 5.575 0 40 JKAB Cc1ccc(N2C(=S)N[C@H]3c4cc(C)ccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1 100030349 FUOKBFBNJPJIIM-FXSPECFOSA-N 478.017 5.756 0 40 JKAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccccc1 100193098 RXKIFPMKGZZJJH-ZPZUNKDASA-N 495.756 5.877 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1NC(=O)c1cc(Cl)cc(Cl)c1 101132491 WEZBTZKNNKXXCV-FNZWZJOASA-N 493.272 7.539 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@@H]1c1ccc(F)cc1 101468001 RSNIEKVOYQDHIZ-UGDMGKLASA-N 496.626 8.083 0 40 JKAB CN(Cc1cccs1)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 104305986 POJZQQRITOFCLA-VKAVYKQESA-N 458.539 5.192 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)c1C 107540118 MFWYKTJVXOAQOE-SFHVURJKSA-N 472.994 5.014 0 40 JKAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CC(C)C)C(=O)O)C2=O)cc1 110708469 RBKIAXKCRAQBPK-JSZIULHXSA-N 463.665 6.126 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccccc3Cl)cc2)c1 138559579 QFWOXBMOFPDELL-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 147584355 MYFZLZDRMOBZSZ-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB CCCC[Sn](CCCC)(CCCC)NC(=S)NC12CC3CC(CC(C3)C1)C2 195860465 UAFLCBSVEIPYBI-UHFFFAOYSA-M 499.397 6.765 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)/C(=C/c1c(Cl)cccc1Cl)NC(=O)c1ccccc1 215704244 VIKFFBFXLBLBJL-MOSHPQCFSA-N 495.284 6.302 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)c1ccc(C)cc1 216335849 FAYSPMQBUABWPU-GDLZYMKVSA-N 498.648 6.272 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 222564645 MTPSMHDHVGQQTO-WIOPSUGQSA-N 454.680 5.301 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 222750938 YZQUQXHVECJLCD-OAQYLSRUSA-N 465.421 5.321 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 222865663 ZYBKKHWEIQNCJV-MRXNPFEDSA-N 451.007 5.044 0 40 JKAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 222941071 RKZWFRPJJYMQTE-LEWJYISDSA-N 455.967 5.322 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccccc2Sc2ccccc2)c1 223088811 IPGFDODGYHYJGA-MOHJPFBDSA-N 470.619 6.617 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)Cc2ccccc2)c2ccc(C)cc2)cc1 223145626 OTIZDOHVAHZECY-UHFFFAOYSA-N 482.671 5.050 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cccc(C)c1 223195792 BAKFLNMNRLLCCG-MOPGFXCFSA-N 491.495 5.323 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223240482 SXVRUVBCLCQNLZ-QGZVFWFLSA-N 478.203 5.232 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223311509 MHDVPBGDVBZZIP-JOCHJYFZSA-N 463.449 5.777 0 40 JKAB Cc1cccc(N(CCCC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1C 223333921 FEDLHPAEVDSDOX-UHFFFAOYSA-N 468.644 5.640 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223378531 FCHCQPWUJPGAAW-IBGZPJMESA-N 495.516 6.177 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1C 223422011 YWABQEDUKPBGPG-QFIPXVFZSA-N 464.631 5.377 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223876082 BSZSUODGWMXYGC-DNQXCXABSA-N 471.538 5.231 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 223879235 MAFRSJITPUEPFL-INIZCTEOSA-N 453.435 5.088 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 223887609 NUHMCYVDGBOTMY-JWQCQUIFSA-N 496.665 5.725 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 223969539 WUPIAOSQNHFHFE-GOSISDBHSA-N 461.433 5.629 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1ncc(Cl)cc1Br 223994934 XDKWBPXTUXQXOX-UHFFFAOYSA-N 473.267 6.339 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1COc1ccc(-c2ccccc2)cc1 224219030 ZCVXPSGYWHZPGD-UHFFFAOYSA-N 469.537 6.211 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)c1 224245104 SHDSKKUVVGNJIB-ZEQRLZLVSA-N 454.555 5.056 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1 224356778 LXBKZHBSMOJEKU-UXHICEINSA-N 458.450 6.206 0 40 JKAB COc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1OC 224379587 UOBWNSBUAIICLN-KRWDZBQOSA-N 495.447 5.133 0 40 JKAB COc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224456528 VAGWGLQGXKJVQS-SFHVURJKSA-N 463.043 5.020 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cn1 224579111 HZGGIOXFWDCKET-PKTZIBPZSA-N 461.978 5.106 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 224764388 XGCYQVHEVLXIOF-MUUNZHRXSA-N 486.681 5.619 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)c(OC)c1 224813619 PKQMVXKGTRDWLD-DQEYMECFSA-N 456.571 5.067 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224898441 ZTWNIDPPSUYFSL-GOSISDBHSA-N 461.433 5.711 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)ccc1Br 224921744 DKVWMGLZEXSQOZ-DHIUTWEWSA-N 490.430 5.515 0 40 JKAB C[C@@H](NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1)c1ccc(Cl)cc1 224957148 NBAJDPLDBUPWJL-OAHLLOKOSA-N 481.777 6.916 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)cc2)S(C)(=O)=O)c1 224975310 RHVXGDONXSNGLY-UHFFFAOYSA-N 491.657 5.512 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)N[C@H](C)CC)c(Br)c1 225078880 DWZQRHNFRQNEAF-RTBURBONSA-N 489.454 5.031 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)ccc2C)cc1 225151059 OBLDQJLXPYRZKM-UHFFFAOYSA-N 495.626 5.314 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 225198371 PFJWYLVOYOGEBO-QGZVFWFLSA-N 472.994 5.257 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1C 225240534 FFOCAJGPMCPXJN-PMERELPUSA-N 498.667 5.771 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 225301815 NXPDESWIDPQANX-DEOSSOPVSA-N 454.636 5.044 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225335399 GVHHIQQSMOFHIP-ROUUACIJSA-N 493.475 6.002 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225336198 WKMBQHTXOJKYQP-ROUUACIJSA-N 479.448 5.828 0 40 JKAB CC(C)Oc1ccc(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225569511 FKWBFGYUAYTQSZ-UHFFFAOYSA-N 488.697 6.922 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 225740231 ZDFCODJQVKUJQA-FDDCHVKYSA-N 463.449 5.875 0 40 JKAB COC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(I)c1 226333939 NQHORKQTLDKGSS-XVNBXDOJSA-N 463.098 5.363 0 40 JKAB CCCC(=O)N[C@]1(C)C[C@H](c2cc(Cl)cc(Br)c2O)O[C@@H]2C[C@H](C)CC[C@H]21 257337390 YSPMYZXUFLOBFW-UMGDAMFDSA-N 458.824 5.749 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccccc2C)cc1 260941172 RGMGPTYQUGLCLU-HSZRJFAPSA-N 464.631 5.301 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 408554854 DONYEVBUBYJGEN-UHFFFAOYSA-N 485.005 5.949 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)cc1 408564624 ZYBLLIYUQVUIFF-UHFFFAOYSA-N 499.032 5.622 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(C)cccc3C(C)C)C2)cc1Cl 408625688 UAOUEHBMUXQHRN-SFHVURJKSA-N 479.042 5.210 0 40 JKAB CCCc1nc(S/C(=C\c2cc(Br)c(Sc3ccccc3)o2)C(=O)O)n[nH]1 408630540 BGQJSFNWNWLBGL-UVTDQMKNSA-N 466.382 5.482 0 40 JKAB CCCc1nc(S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)O)n[nH]1 408632281 PPZGGLDTDJCNFE-JAIQZWGSSA-N 487.412 6.285 0 40 JKAB O=C(Cn1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)c2ccccc21)Nc1ccc(F)cc1 408632370 FATXWGJWRTZQJB-QRVIBDJDSA-N 486.528 5.513 0 40 JKAB Cc1cc(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)c(C)cc1Br 408640719 IMGQWQXIJMUCMO-GFCCVEGCSA-N 456.167 5.364 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C 408675134 GSAHAEWIYBMTLC-UHFFFAOYSA-N 487.021 5.592 0 40 JKAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(I)cc2)cc1 408679313 VVTHLXVADJGION-UHFFFAOYSA-N 480.305 5.341 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 408679531 NKAATSQCLFKKCC-HSZRJFAPSA-N 472.994 5.554 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)NC2CCCCC2)nc1-c1ccc(Br)cc1 408692097 DILKTMJBGZIYKU-UHFFFAOYSA-N 473.802 5.721 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccccc2)cc1 408699592 YAVRFRLIBYTKSV-UHFFFAOYSA-N 477.362 5.656 0 40 JKAB O=C(c1ccc(CN2CCN(c3ccccc3)CC2)cc1)N1CCC(Cc2ccccc2)CC1 408830896 TYSGTCHZANDEEB-UHFFFAOYSA-N 453.630 5.104 0 40 JKAB O=C(CCSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408920206 BFPGPJIHWOSBDY-UHFFFAOYSA-N 480.533 5.627 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)o1 408962164 QOYUUPDWAMZEOI-GRSHGNNSSA-N 471.296 5.353 0 40 JKAB O=C(CSCc1cccc(Br)c1)Nc1ccccc1C(=O)NCc1ccccc1 409023144 OUWUFPFVTFGVFF-UHFFFAOYSA-N 469.404 5.251 0 40 JKAB O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NC1CCCCCC1 409029226 WZRURJWRRRVRCI-UHFFFAOYSA-N 488.959 5.393 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4cccc5ccccc45)cc3)N(C)C2=S)cc1 409033484 FKRPSXAXNCHVEX-USHMODERSA-N 494.616 6.422 0 40 JKAB O=C1N/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C(=O)N1C1CCCCC1 409077089 CUHAMZSDSXSOEN-NDENLUEZSA-N 479.791 6.451 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1 409171591 ALSURTUXHHCKKH-MHZLTWQESA-N 483.951 6.682 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(I)c1OCc1cccc(F)c1 409178375 LOIHZSLODFYROD-UHFFFAOYSA-N 497.735 6.283 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1OC 409184403 XVNCXTZTIDCTPA-SYZMQFJCSA-N 488.993 5.509 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C1=O 409211809 OQRBVAXTUPGNLD-HXJASHHUSA-N 477.941 5.436 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)c2ccc(Br)cc2)C1=O 409221949 BUVQLQIBNNPZQU-VCHYOVAHSA-N 480.767 5.420 0 40 JKAB Clc1ccc(OCc2ccccc2Cl)c(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1 409331403 CEENAPBAUYVJMI-UHFFFAOYSA-N 471.387 8.297 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)C2=O)CC1 409347083 OAALIXPWVUNSRM-XDHOZWIPSA-N 478.492 5.260 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Br)cc2)n1C 409356955 OVPUFBAKQZPQCL-LBPRGKRZSA-N 465.804 5.014 0 40 JKAB COc1ccc(CN2CCOCCOc3ccc(-c4c(C)noc4C)cc3Cc3cccc(c3)C2)cc1 643565314 CJULWSJTMRTEGN-UHFFFAOYSA-N 498.623 5.969 0 40 JKAB CCOc1cccc2c1OCCCCCN(C(=O)C[C@@H]1CCCCO1)CCN(Cc1ccccc1)C2 643574536 ZKBCGIHHZOKOOP-MHZLTWQESA-N 494.676 5.438 0 40 JKAB CCOc1ccccc1NC(=O)c1sc(NC(=O)c2ccc(C)cc2)c(C(=O)OC)c1C 871503 RVPNWXPXEHNYCW-UHFFFAOYSA-N 452.532 5.055 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccc(OC)cc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 883996 MPTPWAZVOWSZJG-UHFFFAOYSA-N 487.625 5.643 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)[C@@H]1COc2ccccc2O1)c1ccc(F)cc1 930987 WJFDJMATZGIKIN-ZCYQVOJMSA-N 494.588 5.250 0 40 JKAB Cc1cc2cc(CN(Cc3ccco3)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1Cl 931570 YZHOZYGJRSBPTK-UHFFFAOYSA-N 466.006 5.202 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1Cc1cccs1)Nc1ccc(Cl)cc1 1073422 IKZKJNBYNJYZOI-LJQANCHMSA-N 490.437 5.586 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3cc4cc(OC)ccc4nc3Cl)C2)cc1 1246924 WVPAKYWMBAOSIH-JOCHJYFZSA-N 461.905 5.490 0 40 JKAB CC1(C)Cc2c(sc3nc(SCC(=O)NC(c4ccccc4)c4ccccc4)nc(N)c23)CO1 1302633 ZIPNCSSFXDLDLW-UHFFFAOYSA-N 490.654 5.123 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCCc2ccccc21 1418643 WYZLDXXKZDNSEN-XJKSGUPXSA-N 466.916 5.851 0 40 JKAB Nc1c(Br)cc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccccc2)cc1Br 1839807 HQQVCEZQICQETI-FQEVSTJZSA-N 489.163 5.575 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(Cl)cc4Cl)c3)nc2c1 1862940 AUHZSRJSNFRZHX-USYSOWRXSA-N 499.825 8.620 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(Br)cc3)sc2c1 2181649 DUKJWHKGZBJULF-UHFFFAOYSA-N 497.439 6.595 0 40 JKAB CC(C)[C@@H]1Cc2c(sc3nc(SCC(=O)Nc4ccccc4)n(C4CCCCC4)c(=O)c23)CO1 2239651 XKBIZTZLAADHED-FQEVSTJZSA-N 497.686 5.791 0 40 JKAB CC(C)c1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 2436291 NGVAIIWZADRYEF-PGRDOPGGSA-N 482.374 5.403 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(oc4ccccc43)c2=O)cc1 2692612 PSTVUDFXQGJWKP-UHFFFAOYSA-N 489.984 5.884 0 40 JKAB Cc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccccc2)c(C)c1 2699176 CSLQXLMHXLWMPG-UHFFFAOYSA-N 462.596 5.755 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(C)cc3)nc3c(oc4ccccc43)c2=O)cc1 2713462 QMEJNUPTJKYALN-UHFFFAOYSA-N 485.565 5.239 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 2937378 KVAYGDOLACBHRM-MHZLTWQESA-N 496.607 5.541 0 40 JKAB O=P1(Nc2ccc(SC(F)F)cc2)C=C(c2ccccc2)SC(c2ccccc2)=C1 3174492 QIEJGZCIMYKAKY-UHFFFAOYSA-N 457.507 8.435 0 40 JKAB O=P1(NNC(=S)Nc2ccc(Cl)cc2)C=C(c2ccccc2)OC(c2ccccc2)=C1 3205846 ZETHKSNIRZUEJX-UHFFFAOYSA-N 467.918 6.437 0 40 JKAB O=C(CSc1nnc(Nc2ccc(SC(F)F)cc2)s1)N[C@H]1CCCc2ccccc21 3314771 XOCWHTNEJUEDCV-KRWDZBQOSA-N 478.615 5.882 0 40 JKAB COC(=O)c1c(NC(=O)COC(=O)c2ccccc2Nc2cccc(C)c2C)sc2c1CCCC2 3315509 XAERTPMZWNJCEJ-UHFFFAOYSA-N 492.597 5.569 0 40 JKAB Cc1ccc(N(C(=O)c2cccc(OCc3c(C)noc3C)c2)C2=NCCCS2)cc1Cl 3348463 DXRQSKDBMCPHBJ-UHFFFAOYSA-N 469.994 5.972 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)C(C)C)cc1 3398923 LFABZZFPDOLQBN-QFIPXVFZSA-N 485.675 5.358 0 40 JKAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 4087882 NOVQUHIWXZUHAG-UHFFFAOYSA-N 458.370 5.301 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccccc4)c3c2N)cc1 6245238 MONDWFCUNKCZEY-UHFFFAOYSA-N 469.997 7.427 0 40 JKAB CCOc1ccccc1NC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc2c1CCCCC2 8445644 BHSDTOQZAUXJNR-UHFFFAOYSA-N 478.614 5.858 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 8453953 BNCLUKHSEJVMNQ-STQMWFEESA-N 468.358 5.504 0 40 JKAB Cc1ccc(C(=O)N(C)c2ccc(OCc3nnc(-c4ccccc4Br)o3)cc2)cc1 8709468 BYPGEDJQOHOMSC-UHFFFAOYSA-N 478.346 5.663 0 40 JKAB Cc1ccc(Oc2ccccc2NC(=O)CSc2nnc(N3CCCC3)n2Cc2ccco2)cc1 8723878 VIIUCBCRPJJDOF-UHFFFAOYSA-N 489.601 5.351 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3ccc(NC(C)=O)cc3)cc2)cc1 8749346 MKJZVKHHFBXJAN-UHFFFAOYSA-N 463.559 5.027 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1 8813673 KSQDXVOPMAOCQV-UHFFFAOYSA-N 460.537 6.351 0 40 JKAB C[C@@H](Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)C(=O)Nc1ccc2c(c1)OCO2 9051587 BKFMMLJKNVDSTG-SNVBAGLBSA-N 451.982 5.165 0 40 JKAB COc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3C3CCCCC3)sc2c1 9095731 CEXRZPKIGONDHA-UHFFFAOYSA-N 480.619 5.194 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1 9189838 DCQPDJUGZHIGFK-UHFFFAOYSA-N 463.578 6.053 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nnc2-c2cccc(C)c2)cc1 9308058 GUTFRWWSAADUIJ-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1cccc2ccccc12 9366828 BPBYKZKXWSJHFM-UHFFFAOYSA-N 456.390 5.998 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCC)cc1OC 9409246 BGWMZFHNOHMQFF-SANMLTNESA-N 463.578 5.705 0 40 JKAB COc1cccc2c1OC1(CCC(c3ccccc3)CC1)N1N=C(c3ccc(Cl)c(Cl)c3)C[C@H]21 9461964 YBJFDEAUURVSFK-RVSWETABSA-N 493.434 7.600 0 40 JKAB Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)c(C)n1C1CC1 9492075 ZFKPQWKQXLCVRL-UHFFFAOYSA-N 454.665 6.164 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)cc1 9526027 VYTNMRUWTIJTQR-UHFFFAOYSA-N 482.536 5.491 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)Nc1ccc(F)cc1F 9632591 UJCATBOJWRICIX-NTCAYCPXSA-N 460.436 5.388 0 40 JKAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 9669631 PCKCDZGTHDNPQV-UHFFFAOYSA-N 482.972 5.204 0 40 JKAB C[C@H](NC(=O)[C@@H](C)Sc1nnc(Cc2cccs2)n1C1CC1)c1ccc(Cl)cc1Cl 9799878 VPIDNAZCYJOQLK-QWHCGFSZSA-N 481.474 5.930 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(OC)c(OC)c3)c2c1 9847357 MMBPYXBBFDJAJE-UHFFFAOYSA-N 498.988 5.881 0 40 JKAB CCOc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccc(F)cc1 9934699 VPZREEBDACKGBQ-SANMLTNESA-N 499.546 5.323 0 40 JKAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)[C@H]1CCCC[C@@H]1c1nc2ccccc2s1 9960578 OWZWKMDEKPBQIO-IRXDYDNUSA-N 479.627 5.262 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)c1ccccc1C 10060048 BTCGPERMFDODHF-UHFFFAOYSA-N 498.910 5.729 0 40 JKAB COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)c2cccc3ccccc23)c1 10246554 IHXBUFVEILDUQE-UHFFFAOYSA-N 466.493 6.108 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(C)c(Cl)c1 10299775 DMIXBXMSOVYZKC-UHFFFAOYSA-N 494.947 5.078 0 40 JKAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1 11117265 TVIRKXLMMAIDLM-RTWAWAEBSA-N 472.408 5.274 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)Nc1ccccc1OC(F)F 12312164 WLTDAWDCNKRFBO-INIZCTEOSA-N 494.951 5.110 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(Cl)cc1 12468480 OHDBDTWJXFGXAM-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C12CC3CC(CC(C3)C1)C2 12532945 FQCOYQXXHNNUKC-HWWKNPRSSA-N 484.669 6.019 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2cc(Cl)ccc2N(C)C)cc1 12543500 LYPOJLPEOOGLOB-UHFFFAOYSA-N 453.995 5.698 0 40 JKAB CCN(C(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1)C1CCCCC1 12560429 FNMFMIIJSCAZDP-UHFFFAOYSA-N 488.959 5.954 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)n1-c1ccccc1 12608182 ARWSFZJLSHEZPB-SFHVURJKSA-N 474.586 5.794 0 40 JKAB O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NCc1ccc(Cn2ccnc2)cc1 12628838 BMQMAYQCDVHKSI-UHFFFAOYSA-N 481.987 5.296 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(-c2ccccc2)cc1 12682077 GUYDSXZUAYRECW-MRXNPFEDSA-N 459.527 5.102 0 40 JKAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2cc(-c3cccs3)on2)CC1 12732268 HKILWVXMULRKHI-IBGZPJMESA-N 456.539 5.131 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)N[C@@H]3CCSc4c(F)cccc43)C2)c2ccccc12 12764620 WRSXBZKWRNVPNV-UZUQRXQVSA-N 478.589 5.193 0 40 JKAB CCc1c(C)sc2nc(S[C@@H](C)C(=O)NCc3ccco3)n(-c3cccc(C)c3)c(=O)c12 12783812 DSXVJUPNXOWREM-INIZCTEOSA-N 467.616 5.016 0 40 JKAB CC(=O)Nc1cccc(C(=O)O[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)n1 12840764 QVWZPKGUOXTPIY-HXUWFJFHSA-N 491.853 5.249 0 40 JKAB C[C@H]1CCc2c(sc3nc(SCc4nc(-c5ccccn5)no4)n(-c4ccccc4)c(=O)c23)C1 12918750 MGFHRMKOARDYOQ-HNNXBMFYSA-N 487.610 5.309 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)o1 13002237 LSNMUODYTOOBDU-OAQYLSRUSA-N 459.596 6.017 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccc(OC)c2)C(=O)c2ccco2)cc1 13026782 QAWKJFPMPBLZQP-AREMUKBSSA-N 460.574 5.293 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C2CCCC2)cc1 13062645 IBLYIDLEUHAMTP-UHFFFAOYSA-N 459.619 6.700 0 40 JKAB COc1cc(C(=O)OCC(=O)c2ccc3ccccc3c2)ccc1OCC(=O)Nc1ccc(F)cc1 13074538 SLTBOHQYXCPYDS-UHFFFAOYSA-N 487.483 5.045 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 13096019 HFJORNXEHWYMJU-UHFFFAOYSA-N 452.916 7.614 0 40 JKAB CCOc1ccc(-n2c(SCc3nc4ccccc4s3)nc3sc4c(c3c2=O)CCC4)cc1 13141886 KSROBACGGBRALX-UHFFFAOYSA-N 491.663 6.237 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4Cl)[C@@H]3C2=O)cc1 13511326 ODJHQDUYRVGTKL-HJOGWXRNSA-N 462.933 5.180 0 40 JKAB COc1ccc(Cl)cc1CN1CCN(c2cc(C(C)C)nc3c(-c4ccccc4)cnn23)CC1 13556892 HXDDMSNYYFHNBC-UHFFFAOYSA-N 476.024 5.504 0 40 JKAB Cc1ccc(NC(=O)Nc2nnc(COc3ccc(Br)cc3Br)s2)cc1 13569392 NLSPCVBPIQKFEY-UHFFFAOYSA-N 498.200 5.595 0 40 JKAB O=c1n(Cc2ccc(Cl)cc2Cl)c2sc3c(c2c2nc(-c4cccnc4)nn12)CCCC3 13690063 ZGAUWCWLLYFPHI-UHFFFAOYSA-N 482.396 5.402 0 40 JKAB CCCCN(CCCC)CCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 13733537 HXXIAGXTPVNHIY-UHFFFAOYSA-N 495.933 7.063 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@H]2C(=O)N1c1ccc(Br)cc1 13748275 DXAKBAZQJKEEPE-QHAWAJNXSA-N 483.749 5.154 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 13811284 VIPVGUQBJJVGMS-VXKWHMMOSA-N 465.003 5.928 0 40 JKAB CCOC(=O)c1ccc(NCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)cc1 14086612 AKXODKMLKMIHFP-MUUNZHRXSA-N 477.564 5.806 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)c1ccc2ccccc2c1 14270975 NBJZYIYNJULOGF-UHFFFAOYSA-N 455.518 5.148 0 40 JKAB CCC1=Nc2ccccc2N=C(NC(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(OC)c(OC)c1 14608112 CMSQQHMJKHXGPX-VWLOTQADSA-N 471.513 5.172 0 40 JKAB COc1ccc(CN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)[C@H](C)Cc2cccs2)cc1 14628629 FVGHUBHJPADXHH-MRXNPFEDSA-N 479.570 5.027 0 40 JKAB COc1c(Br)cc([C@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)cc1Br 15947738 ODZISSJIPTWNRT-BCTVWOGZSA-N 486.229 5.835 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1 15987272 KSOGNQDYAOTGEQ-BLLLJJGKSA-N 454.980 5.066 0 40 JKAB COc1ccc2[nH]c(SCc3ccccc3CSc3nc4cc(OC)ccc4[nH]3)nc2c1 16227790 NUKKXISSKGSXDX-UHFFFAOYSA-N 462.600 6.041 0 40 JKAB CCOc1cc(CNC2CCCCCC2)cc(Br)c1OCc1ccccc1Cl 16688650 XBSNUXJNYJOCFQ-UHFFFAOYSA-N 466.847 6.893 0 40 JKAB Cc1cccc(N2C(=O)[C@H]3[C@H]4C[C@@H](C(C)(C)C)CC[C@@H]4c4c([nH]c5ccccc45)[C@@H]3C2=O)c1C 17253591 PGQYUCVWQUYKGG-MYKUUNQBSA-N 454.614 6.618 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3F)c2-c2nc3ccccc3s2)C1 17297219 SOGALNPIQWRBDD-UHFFFAOYSA-N 481.574 5.931 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)C[C@@H](c3ccc(OC)cc3)Sc3ccccc32)cc1 17306494 KVJZRVNFKIEECF-DEOSSOPVSA-N 490.581 5.081 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(Cl)c1 19820180 PJFNTLTUKKSKGS-GOTSBHOMSA-N 459.933 5.005 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)c(Cl)c1 20411111 UAMGKZJEODZBTP-UHFFFAOYSA-N 455.923 5.429 0 40 JKAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 20766816 VXDLEUSYQPFRRK-UHFFFAOYSA-N 458.942 5.181 0 40 JKAB CCCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(OC)cc3)nc2s1 20983073 AIMILEFAHHFUSY-UHFFFAOYSA-N 480.615 5.047 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H](CC)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 22515179 PRAQCSPYWPNJRD-XMMPIXPASA-N 487.021 5.202 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1cccc(C)c1 23043267 PFPNTRWIFGBMSZ-UHFFFAOYSA-N 489.391 5.209 0 40 JKAB CCCCC1CCC(c2nn3c(CC)c(-c4ccc(C5CCC(CCC)CC5)cc4)nc3s2)CC1 23226909 BUFGHSOLWIULLF-UHFFFAOYSA-N 491.789 9.558 0 40 JKAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)[C@@H]1C 23956172 LCDFURMWZBNWHD-RKVPGOIHSA-N 456.995 5.714 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1OCc1cccnc1 24749981 SXPYJLLLORKYLK-UHFFFAOYSA-N 481.577 6.122 0 40 JKAB CCN(CC(=O)Nc1ccc(Oc2ccccc2Cl)cc1)CC(=O)Nc1c(F)cccc1F 24834869 WQDJKAZXGWDWHG-UHFFFAOYSA-N 473.907 5.310 0 40 JKAB COc1ccc([C@@H](Nc2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1OC 26770867 IXSVFFNOQNRHQC-AREMUKBSSA-N 472.610 6.836 0 40 JKAB COc1ccc(-c2cn3cc(Br)cc(Br)c3n2)cc1Br 27023732 AVFWWXMGHAGRQY-UHFFFAOYSA-N 460.951 5.297 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccc(OC)cc1 30753606 UEWBIZHSDAFOEA-QFIPXVFZSA-N 487.021 5.647 0 40 JKAB O=C(Nc1ccccc1SCc1ccsc1)c1ccc(F)cc1I 31712599 BWMSWJTUHIACBB-UHFFFAOYSA-N 469.344 6.036 0 40 JKAB COc1ccc([C@H]2[C@H](C(=O)Nc3cc4c(cc3Cl)OCO4)CCC(=O)N2c2ccc(C)cc2)cc1 32496410 NQKMOWYFNGBHFS-IBVKSMDESA-N 492.959 5.509 0 40 JKAB O=C(Nc1ccccc1)c1c(-c2ccccc2)c2c3n(c(-c4cccc(Cl)c4)cn13)CCCC2 32604251 AOKLTCFCKRMNGL-UHFFFAOYSA-N 465.984 7.317 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 32691638 SONBWDTXSFYKOC-UHFFFAOYSA-N 469.566 5.718 0 40 JKAB CCN(Cc1ccc(Br)s1)C(=O)Cc1csc(-c2ccccc2Cl)n1 32741407 ZIMXSWHIFAFNCV-UHFFFAOYSA-N 455.830 5.879 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)c1ccc(Br)s1 32939926 VCPFHQYVEBOUFC-CQSZACIVSA-N 498.855 5.577 0 40 JKAB CCn1nc2c(-c3ccc4c5c(n(CC)nc35)-c3ccccc3C4=O)ccc3c2c1-c1ccccc1C3=O 34253221 ARCAURIQGNHJJN-UHFFFAOYSA-N 494.554 6.516 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1Cl 35271054 ZKFAQCWUXYXZDA-UHFFFAOYSA-N 458.370 5.681 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)n2-c2ccc(Cl)cc2)cc1 35387806 CEUJMBQGDLQPHU-UHFFFAOYSA-N 464.978 5.005 0 40 JKAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CCCC2 38753869 ABXRQRQIHWRRQN-UHFFFAOYSA-N 457.573 5.397 0 40 JKAB C[C@@H](C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccccc1)S(C)(=O)=O 38756161 DQMAXNFGUFTFKS-IBGZPJMESA-N 478.614 5.008 0 40 JKAB O=C(CSc1nnc(-c2ccc3ccccc3c2)o1)N1CCN(Cc2c(F)cccc2Cl)CC1 40127969 QNSVGXBLUNUFML-UHFFFAOYSA-N 496.995 5.119 0 40 JKAB O=C1C[C@@H](C(=O)Nc2cccc3ccccc23)c2c(nc(Nc3cc(Cl)cc(Cl)c3)[nH]c2=O)N1 40399449 LCAFCVRTFNUPDF-QGZVFWFLSA-N 494.338 5.038 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(F)cc3)cc2)cc1C 44901601 HGNUQDPMMWJXFJ-UHFFFAOYSA-N 458.580 5.115 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 44949336 ZRXVZTMVQXSOOL-MHZLTWQESA-N 480.608 7.186 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)c(OC)c1 57313738 QZZAEUHACFHDBW-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)/C=C/c1ccc(-c2ccccc2)o1 57315621 WYIWZMIMINBHNS-JQIJEIRASA-N 462.553 6.764 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)cc3n2)cc1Cl 57316170 BBUDURJDTJOCCQ-UHFFFAOYSA-N 477.008 6.476 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NCc3ccc(-c4ccc(Br)cc4)o3)o2)cc1Cl 57317085 LRMCATNCITYVTC-JLHYYAGUSA-N 496.788 7.261 0 40 JKAB CSc1nc2ccc3nc(Nc4nc5c(Cl)cc(Cl)cc5s4)sc3c2s1 62007436 MYDHYVVAKOIFSC-UHFFFAOYSA-N 455.442 7.288 0 40 JKAB Cc1cccc(-c2noc(-c3sc4ncn(Cc5cc(F)cc(F)c5)c(=O)c4c3C)n2)c1 67260294 WULBBONRBKUSNW-UHFFFAOYSA-N 450.470 5.118 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccccc2c1=O 67689366 FXRWGMARFYYLJZ-UHFFFAOYSA-N 483.943 5.846 0 40 JKAB CCN(CC)[C@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(C(C)(C)C)cc1 94992815 YKNJBBHAFUOKTL-HSZRJFAPSA-N 477.605 5.223 0 40 JKAB Cc1cccc([C@H]2CC(c3c(C)nc4ccccc4c3-c3ccccc3)=NN2C(=O)CCC(=O)O)c1 95946307 APSMBGHQHJAYNI-AREMUKBSSA-N 477.564 6.061 0 40 JKAB Cc1ccccc1[C@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2ON1c1ccccc1 96298257 RBBCIPDUDXIEHR-FKBYEOEOSA-N 452.432 5.065 0 40 JKAB CC(C)N(C(=S)/N=c1\ss/c(=N\C(=S)N(C(C)C)C(C)C)n1-c1ccccc1)C(C)C 100370115 JAJZLPACYFDJOP-SXAUZNKPSA-N 495.809 5.209 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N4C(=O)c5ccccc5[C@@H]4C3=C(O)C2)cc1OC 100750391 SBSGQJMKZQKZQW-CBZJRKILSA-N 452.510 5.881 0 40 JKAB biogenic CC(C)(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@]3(C)c2ccc(Cl)cc2)cc1 102112712 BVZKSNZXXRGMSY-MHZLTWQESA-N 456.977 6.070 0 40 JKAB COC(=O)c1ccc([C@H]2C3=C(O)C[C@@H](c4cccs4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 102655337 DPRDJNGMYRECJS-DCFHFQCYSA-N 498.604 6.495 0 40 JKAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(C)c2)=N[C@@H]1c1ccc(Cl)cc1 103828454 FBPQBZSSKLLYCJ-JOCHJYFZSA-N 472.010 5.166 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 105022971 DGNLCZITFRQYEH-QYOFDKIESA-N 480.389 5.291 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2cccc3ccccc23)C(=O)N1Cc1ccccc1F 106697825 VDLMIGIKCLDXPA-QQXSKIMKSA-N 469.537 6.794 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cn(Cc4ccc(F)cc4Cl)c4ccccc34)C2=O)cc1 106707381 ZXMQXJHWGHCKKS-ROTLSHHCSA-N 490.987 7.027 0 40 JKAB Fc1ccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 106979976 NXZKJVQTFNNFFI-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB CCOc1c(Cl)cc(C(=O)Nc2ccccc2Br)cc1OCc1ccccc1 108198773 QSHYEVQHYGADEO-UHFFFAOYSA-N 460.755 6.333 0 40 JKAB CCN(CC)c1nc2sc(C(=O)Nc3cccc(S(=O)(=O)C4CCCC4)c3)cc2s1 108236535 BINCTTCFPNRMAA-UHFFFAOYSA-N 463.650 5.173 0 40 JKAB CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@@H](OC(C)=O)C=C12 118932455 KFYYRJPCJHIFRL-YZHUDCKPSA-N 486.737 7.501 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(OCC)c2)C1=O 205675445 NEOOWAJJIVRRHE-BUVRLJJBSA-N 491.565 5.417 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 222751392 UAFHAAKYZOLGBS-SANMLTNESA-N 481.011 5.434 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 222769520 YKSPETOKZRYOBL-SFHVURJKSA-N 455.385 5.270 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 222825330 SHBHJANGGJJCKM-DEOSSOPVSA-N 499.438 5.375 0 40 JKAB Cc1ccc(N(CC(=O)NCc2cccc3ccccc23)S(=O)(=O)c2ccc(Cl)cc2)cc1C 222845250 FRIYBNDCWZFTCX-UHFFFAOYSA-N 493.028 5.622 0 40 JKAB CC(C)CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223141589 YBEYEPMMFXDUHT-NDEPHWFRSA-N 491.075 6.075 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 223313759 RJUGWFBEOQHHBH-FQRUVTKNSA-N 497.466 6.091 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1C[C@@H]1CCCO1 223324117 KTIOPFBMYLELRV-UZQPLGKSSA-N 474.413 5.800 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 223324534 ZVNOVFCTIRQRQB-FQEVSTJZSA-N 487.880 6.073 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223411800 QYDJXHXPPPGAJE-RRPNLBNLSA-N 483.641 5.125 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223432823 OZMODRSABVODFP-XMMPIXPASA-N 454.630 5.778 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)cc1Cl 223478369 HOOGJKAZPYUWDZ-ZEQRLZLVSA-N 460.990 5.871 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 223479987 JMHYRJQUGJHVKK-HSZRJFAPSA-N 493.475 6.183 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 223493859 JTGCYMKPKLCIIF-NRFANRHFSA-N 479.448 5.711 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccncc1 223510821 YUWNNNDPAJJQLI-SVBPBHIXSA-N 461.594 5.593 0 40 JKAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 223751549 WDFIZVDKHYPKEF-UHFFFAOYSA-N 491.012 5.810 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 223808645 VZWGVHKAEWBSOC-QFIPXVFZSA-N 465.034 5.436 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1C1CCCC1 224010126 DTADCOVOLXNRTR-JWQCQUIFSA-N 460.603 5.521 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 224196312 JVNKENGZWWYTLT-AREMUKBSSA-N 479.020 5.194 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(CC)cc2)c2ccc(C)cc2)cc1 224215852 FOXHEMGLQFMOCF-NRFANRHFSA-N 480.630 5.029 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224221020 DGOBNZNPGIVBCS-HHHXNRCGSA-N 491.075 6.136 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224409694 BRVBMAPPYIBWDR-QGZVFWFLSA-N 499.866 5.995 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 224446796 QMAZSFRKZPRYKJ-DHIUTWEWSA-N 484.383 6.965 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 224448386 VRGJXWKPHKOTDD-OAQYLSRUSA-N 481.395 5.378 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccccc1C(C)C 224565308 VVLNLHXPYBPQOH-UHFFFAOYSA-N 468.391 6.803 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 224801132 XXJYTRCVRWFLGL-HSZRJFAPSA-N 493.475 5.877 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224819181 ZWJCJXAFBARVPK-SFHVURJKSA-N 487.021 5.050 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)c1 224832372 OMALOADLKAQPAC-CLJLJLNGSA-N 488.613 5.336 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1c(F)cccc1F 224886843 HPCDGVUYAKOOJA-UHFFFAOYSA-N 458.486 5.049 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225034370 PDGRGKDBCFTRED-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225146118 PNOOGIUOKSWBCR-OAQYLSRUSA-N 469.069 6.262 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 225384437 XZNODTJCBJAJBW-IRXDYDNUSA-N 481.033 5.053 0 40 JKAB C[C@@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCCCC3)cc2)C1 225548478 LVSNYKZQXWLEKU-JOCHJYFZSA-N 452.614 6.167 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225566220 SVKRKYCCOYMRTB-HHHXNRCGSA-N 472.629 5.057 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 225694002 NSMAHHKERXSPCT-QVKFZJNVSA-N 485.839 5.748 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 225751778 PBLUGYAWMYAPRO-MBSDFSHPSA-N 477.070 5.553 0 40 JKAB CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1C(=O)OC 225766522 CYCRNGMNCCTIQW-UHFFFAOYSA-N 450.362 6.019 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(CSc4ccccc4)cc3)CCCC2)cc1 225810351 VMBPMNNNVXCWJB-UHFFFAOYSA-N 450.648 6.916 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccc(C)c(C)c1 225816302 OJAKWYFDTRJYSA-AREMUKBSSA-N 478.658 5.768 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)Cc2cccc(Cl)c2)cc1 226029397 RNGQJPIWPNAOCC-UHFFFAOYSA-N 493.028 5.309 0 40 JKAB O=C(c1cccc(Cn2ccnc2)c1)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257289046 PWSYONMJBMDPKB-HSZRJFAPSA-N 479.506 5.708 0 40 JKAB Cc1c(C)n(CCC(=O)NCc2ccc([C@@H]3CCCN3C3CCCCC3)nc2)c2ccccc12 257297344 RGVXWDGQJOIUBS-NDEPHWFRSA-N 458.650 5.829 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCc2cccc(F)c2)c(Br)c1 408605343 GOLWLDUXNVNOLC-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB CCc1nnc(S/C(=C\c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C(=O)O)o1 408632129 NQQJNZNXPKUVIP-YVLHZVERSA-N 451.331 5.736 0 40 JKAB COc1cc(OC)c(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1Br 408634797 UTAJGWKOAYSBJG-PXNMLYILSA-N 497.754 5.388 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)O[C@H](C)C(=O)c4ccccc4)CC3=O)cc2)cc1C 408637945 OFIOGRCNWMCLGH-IRLDBZIGSA-N 457.526 5.263 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc(C)c3)cc2)cc1 408644920 IKGOTDFVKQPMMA-UHFFFAOYSA-N 476.529 5.087 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 408674745 BYWBOYWBFPKQHF-UHFFFAOYSA-N 476.532 6.619 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccccc4C)cc3)C(=O)[C@@H]2C1 408686377 SHWFTYWDSDVQFQ-ISKFKSNPSA-N 466.537 5.885 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Br)cc2)c2ccc(Cl)cc2)cc1 408688709 WYYCOODMIYYSLU-QFIPXVFZSA-N 477.807 6.199 0 40 JKAB O=C(Nc1cccc(Br)c1)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1 408696568 ASRAJMMPYQZXAS-UHFFFAOYSA-N 498.178 5.712 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Cl)c3)cc2-c2ccc(-c3ccccc3)cc2)c1 408725892 QRDXWGAFOLMLJV-UHFFFAOYSA-N 463.968 7.420 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1-c1cccc2ccccc12 408727201 VCLPDFICASSNIU-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2s1 408751161 XELUUFNGXNCNBL-RTBURBONSA-N 493.654 5.830 0 40 JKAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 408790538 SFSBFBAWGMALON-BIWBSIMWSA-N 495.044 6.480 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccc(Cl)c(Br)c1 409019716 WUDSSEGAZCGERT-UHFFFAOYSA-N 489.178 5.449 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)Cc2ccc(F)cc2)cc1 409071805 PRRAKIHXUQMBIW-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 409084408 BOORTRCYRYMUNO-XKZIYDEJSA-N 475.441 6.305 0 40 JKAB CCOc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCc1ccc(F)cc1 409116931 MPUPRODDINGOIU-UHFFFAOYSA-N 458.371 6.795 0 40 JKAB CCCc1sc2nc(SCc3cccc(F)c3)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409117546 PEMJZISEEYYVDC-UHFFFAOYSA-N 468.619 6.538 0 40 JKAB CCCc1sc2nc(SCc3ccccc3Cl)n(-c3ccc(F)cc3)c(=O)c2c1C 409122257 ZRVVXABGEDNTQR-UHFFFAOYSA-N 459.011 6.793 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc21)NC1CCCC1 409130673 XGISTKKQMANHQI-QRVIBDJDSA-N 477.561 5.076 0 40 JKAB CCOc1ccc(N([C@@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1 409317485 UJDJRPRAQHEEMU-KRWDZBQOSA-N 488.993 5.324 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@@H](c4ccccc4)[C@@H]3C2=O)cc1C 409336236 TVNXFJSMDLXZFD-ZPNBPFPUSA-N 499.566 5.978 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(-c4ccccc4)cc3)N2[C@H]1c1ccccc1OCC 409336386 OOBNMPWAPZJIIF-NDEPHWFRSA-N 496.632 7.048 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2c(C)cc(C)cc2C)N[C@H]1c1cc(OC)c(OC)c(OC)c1 409337883 YRTZZNPSPCTBFV-DEOSSOPVSA-N 498.645 5.408 0 40 JKAB CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)c2ccccc21 409350896 WDRSMBVPWOHTEJ-ZVHZXABRSA-N 469.566 6.050 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)c1 409407244 DWRNCMMEDUZFCR-UHFFFAOYSA-N 476.985 6.369 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2C)c1 409410822 QQULFJDPDZOWOY-UHFFFAOYSA-N 477.413 5.649 0 40 JKAB CC[C@H](C(=O)N1CCCCCN(C)C(=O)c2ccccc2OC[C@H]1Cc1ccccc1)c1ccccc1 643561049 LJPNHLFFSUENSV-IZLXSDGUSA-N 498.667 5.955 0 40 JKAB COc1ccccc1OCC(=O)N1CCCCCCN(C)C(=O)c2ccccc2OC[C@@H]1CC(C)C 643584926 WQDIRKKAICKHTD-QHCPKHFHSA-N 496.648 5.042 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3C(F)(F)F)cc2c1 913955 JJBUXLMJMSCBIE-UHFFFAOYSA-N 486.515 5.246 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccccc3C)n2Cc2ccccc2)c1 916291 WJACHNHERIOLRP-UHFFFAOYSA-N 458.587 5.253 0 40 JKAB Cc1ccc(C)c(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 1333742 ZVCDPKCOTTXTFR-DEOSSOPVSA-N 452.645 5.802 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1 1400109 GRZKDCTUAASTMN-UHFFFAOYSA-N 456.342 5.066 0 40 JKAB COc1c(Cl)ccc(Cl)c1C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 1775219 VOYITYOMVOBSKN-UHFFFAOYSA-N 491.710 6.773 0 40 JKAB CCCCCc1cc2c3c(c(=O)oc2cc1OCc1cc(OC)c(OC)c(OC)c1)CCC3 1805012 QOBRXNWOPQNDKL-UHFFFAOYSA-N 452.547 5.619 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)sc2c1CCC2 1895069 LRGZGQZIRNFFFK-UHFFFAOYSA-N 473.645 5.028 0 40 JKAB Clc1ccccc1COc1c(Cl)cc(CNc2ccc(Oc3ccccc3)cc2)cc1Cl 2093889 RTNBIWLVRMRMCX-UHFFFAOYSA-N 484.810 8.630 0 40 JKAB Clc1cccc(-n2nc3c(N4CCCC4)nnc(-c4ccccc4)c3c2-c2ccccc2)c1 2181190 NXGMQSXNSQBPBR-UHFFFAOYSA-N 451.961 6.403 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)c(F)c2)cc1OC 2224360 NNUIZEJUBGXWEP-DQEYMECFSA-N 490.922 5.301 0 40 JKAB COc1ccc2c(-c3cc4ccc(OCc5ccc(Cl)cc5Cl)cc4oc3=O)cc(=O)oc2c1 2225302 DWUADQFYSCGCIL-UHFFFAOYSA-N 495.314 6.461 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)[C@H](CC)c1ccccc1 2339426 VMJKDVZIUQFSQF-QGZVFWFLSA-N 455.670 7.380 0 40 JKAB Cc1cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3 2343460 YXHCXXXZIXEVJL-HSZRJFAPSA-N 463.530 5.152 0 40 JKAB c1ccc(Cn2c(-c3ccccc3)c(-c3ccccc3)c3c2ncn2nc(-c4ccccc4)nc32)cc1 2378018 HZOBATDBYAQSDI-UHFFFAOYSA-N 477.571 7.128 0 40 JKAB COC(=O)c1nc(-n2nc(-c3ccccc3)c3nc4ccccc4nc32)sc1-c1ccccc1 2445085 ITOMFNWHHUQAAW-UHFFFAOYSA-N 463.522 5.546 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)(C)C)nnc2-c2ccc(C)cc2)cc1 2449267 ICXUZVFJKMQRJC-UHFFFAOYSA-N 486.641 6.280 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc(Oc2ccccc2)cc1 2454316 SWQKZXWQYBMFEE-UHFFFAOYSA-N 482.565 6.110 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(CCc4ccc(F)cc4)c3C)o2)cc1 2619879 ZEPJHVNXAHYQCZ-UHFFFAOYSA-N 465.550 5.520 0 40 JKAB C[C@@H](c1nnc(SCC(=O)Nc2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1)N(C)C 2650420 VMGWFDYBYQCSOZ-INIZCTEOSA-N 472.058 5.572 0 40 JKAB CCc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2Cl)cc1 2651032 BVVKKUWDRTVDRQ-OUKQBFOZSA-N 472.372 5.304 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccccc3Cl)o1)Nc1ccccc1-2 2743156 UIOQUVUPLJOTMX-HSZRJFAPSA-N 479.005 7.237 0 40 JKAB COc1cccc(N2C(=O)c3cc(Br)ccc3N[C@H]2c2ccc(Cl)cc2Cl)c1 2747606 KCYXXMQBOIPCPD-HXUWFJFHSA-N 478.173 6.536 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3011205 VCSLGPJIHZYPRS-SCLBCKFNSA-N 499.276 5.831 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1cccc2ccccc12 3154902 VQNVEIPEKDGWDY-IOXNAGQWSA-N 480.361 5.743 0 40 JKAB biogenic Cc1ccc([C@@H](NC(=O)Nc2nc(-c3ccccc3)cs2)C(Cl)(Cl)Cl)cc1F 3187724 FITCISGPDGCZAY-MRXNPFEDSA-N 458.773 6.491 0 40 JKAB Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)c(C)c1 3258460 YQXCOKGPOVENLY-UHFFFAOYSA-N 472.618 5.556 0 40 JKAB Cc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl 3261174 GPWXQXRAAXXRMF-UHFFFAOYSA-N 459.358 5.789 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)s1 3265452 XCFGEWGIQADPMT-HEHNFIMWSA-N 453.585 5.215 0 40 JKAB COc1cccc(NC(=O)[C@H](OC(=O)c2cc(-c3ccco3)nc3ccccc23)c2ccccc2)c1 3288063 HWFTZHAAWHBCMJ-HHHXNRCGSA-N 478.504 6.040 0 40 JKAB Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)Cc4ccccc4)ccc3Cl)cc2s1 3366752 XRZIETIUQHFEOF-UHFFFAOYSA-N 486.018 5.331 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC[C@@H](O)CN(Cc2ccco2)Cc2cccs2)cc1 3384414 VGVXOTXSLWOWKB-DEOSSOPVSA-N 461.627 6.109 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OCCC(C)C)c2)s1 3643726 PIBZASOECFWKJM-NRFANRHFSA-N 461.543 5.128 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccc(C)cc3)C2)cc1OC 4201928 FUVIPYUVBWECPG-GOSISDBHSA-N 469.335 5.359 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)OC(c1ccccc1)c1ccccc1 4994591 FXKDAMAZTNJSOQ-UHFFFAOYSA-N 450.560 5.199 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4cccc(Cl)c4)sc3n2)cc1 6157067 BPFNWENWUQRLGG-UHFFFAOYSA-N 485.996 7.127 0 40 JKAB CCOC(=O)C1=CS[C@]2(S1)C(C(=O)OCC)=CSC1=C2c2ccccc2N(CC)C1(C)C 8432490 HSVLUVATDPNHTB-DEOSSOPVSA-N 489.684 5.791 0 40 JKAB CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@@H](C)C[C@@H]3[C@@H]2c2cccs2)n1 8455417 XEKLZCIREFFVCS-IGRULWSKSA-N 471.051 6.362 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)c(C)c1 8810520 DGMXYGAVTNTFQC-UHFFFAOYSA-N 467.349 5.802 0 40 JKAB COc1ccccc1NC(=O)c1cc(SCC(=O)N2CCC(c3ccccc3)=N2)nc2ccccc12 8825890 YGJISKQREBQQTE-UHFFFAOYSA-N 496.592 5.224 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 8833107 JAIIGCZRHATDMY-UHFFFAOYSA-N 487.625 6.105 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 8899128 FYHSCVOBDMGBKH-UHFFFAOYSA-N 482.150 7.369 0 40 JKAB O=C(CCCC(=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1)Nc1cccc2ccccc12 8922231 QQYNBXHOZGYSSE-UHFFFAOYSA-N 485.492 5.187 0 40 JKAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1OC 8922761 VVKMVAXPNHTKBP-RUZDIDTESA-N 486.351 5.018 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9042126 LGECEKOIEJPHEE-AZGAKELHSA-N 477.402 6.870 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc(Cc3cccs3)n2C2CC2)c2ccccc2)c1 9054470 UAUGJAQDQUKHJM-DEOSSOPVSA-N 474.655 6.354 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N(c1ccccc1)c1ccccc1 9059066 ZWSWNLDZJSPHJE-QFIPXVFZSA-N 488.616 7.051 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(Cc2ccc(Cl)cc2)CC1 9063404 YPFBKANZBGBCMU-UHFFFAOYSA-N 471.881 5.908 0 40 JKAB Cc1ccc(-c2nc3c(c(SCc4cc(C)ccc4C)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116451 LNHRNSULELICBG-UHFFFAOYSA-N 469.610 6.253 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)c1ccc2c(c1)OCCO2 9125830 UTNADIFLTULFCG-UHFFFAOYSA-N 453.539 5.336 0 40 JKAB Cc1cccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 9191623 VGMHTRSHDUHMQB-FQEVSTJZSA-N 459.977 5.988 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 9232728 DFSOJVMDXNAWHV-ZVHZXABRSA-N 479.985 6.473 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(Cl)cc2)c1 9308377 LRLAXMREYXFAGV-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB O=C(CSc1nnc(NC(=O)c2cccc3ccccc23)s1)Nc1ccccc1C(F)(F)F 9365703 GSNWGNHDJJIVBI-UHFFFAOYSA-N 488.516 5.693 0 40 JKAB Nc1c(C(=O)c2ccc(Br)cc2)sc2nc(C3CC3)cc(-c3cccs3)c12 9404273 SVABKIDVIFVIEB-UHFFFAOYSA-N 455.402 6.478 0 40 JKAB Brc1cc2c(cc1CSc1nnc(Cc3cccs3)n1C1CC1)OCO2 9462913 UPMIXTYMOVXEFL-UHFFFAOYSA-N 450.383 5.049 0 40 JKAB C[C@H](c1nnc(SCc2coc(-c3cccs3)n2)n1-c1ccc(F)cc1)N1CCCCC1 9470826 PRASVGJCSZTMKM-MRXNPFEDSA-N 469.611 5.962 0 40 JKAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1 9640123 YPBYVRUJRCXOGK-UHFFFAOYSA-N 465.600 5.068 0 40 JKAB CC(=O)N(c1nc(/C=C/C(=O)N2CCC[C@H]2c2nc3ccccc3s2)cs1)c1ccccc1F 9741493 DWDRLMRGKGUZSZ-IWGBCORSSA-N 492.601 5.953 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2cccs2)sc2c1CC[C@H](C(C)(C)CC)C2 9763200 PCCJTURSEPXSLN-ZDUSSCGKSA-N 464.678 5.654 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(F)c(Cl)c4)n2)Cc2ccccc2O3)cc1 9859690 SXLBSWCMUYEVIR-UHFFFAOYSA-N 491.975 6.672 0 40 JKAB Cc1cc(CSc2ccccc2C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)no1 9866505 OBFKNISPZUJNAR-UHFFFAOYSA-N 459.575 5.513 0 40 JKAB CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccccc1 9972586 NPMOOBNEFHATLA-XQNSMLJCSA-N 486.593 5.058 0 40 JKAB Cc1ccc2nc(COc3ccc(C(=O)N[C@H](c4ccc(Cl)cc4)c4nccn4C)cc3)cn2c1 10393132 XDBRWWIGRAOQRI-RUZDIDTESA-N 485.975 5.128 0 40 JKAB CCn1c(SCC(=O)N2CCc3cc(Br)ccc32)nnc1-c1cc2ccccc2o1 10675308 BTEBXYWORBAFHE-UHFFFAOYSA-N 483.391 5.155 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1OCc1cccnc1 12523267 QJRFDJMRNLCUJS-UHFFFAOYSA-N 492.409 6.413 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(S[C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1 12546830 KJLRUJZXIKPSDZ-HXUWFJFHSA-N 499.636 5.866 0 40 JKAB Cc1ccc(NC(=O)CSc2cc(C)c3ccccc3n2)cc1S(=O)(=O)N1CCCCCC1 12551441 WUFFMTHNILEMOR-UHFFFAOYSA-N 483.659 5.147 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc4ccccc4c3)[C@H]2c2cccs2)cc1 12551644 IZGPGXQZNNSGJO-WMEMMNBJSA-N 498.604 5.874 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)N(Cc1ccco1)C1=CCCCC1 12552947 DTAJQSBTYAHBCH-FQEVSTJZSA-N 484.647 5.357 0 40 JKAB COc1ccc(-c2csc(/C=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2)cc1OC 12660273 JEBWZBIKWIFTAL-ACCUITESSA-N 471.607 6.912 0 40 JKAB CCCOc1ccc2ccccc2c1CN(C)C(=O)c1cccc(CN2C(=O)CSC2=O)c1 12794071 IORFESCMGMZOOR-UHFFFAOYSA-N 462.571 5.096 0 40 JKAB CC(C)(C)c1ccc(/C=C2\SC(=O)N[C@]23Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)cc1 13017255 ZIBXVENCRJFMAM-MPUJPUOBSA-N 481.621 6.679 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2C(C)=O)cc1 13026818 OSPGWFZLCYHSQX-AREMUKBSSA-N 458.558 5.492 0 40 JKAB O=c1[nH]c(CN2CCN(c3ccccc3Cl)CC2)nc2scc(-c3ccccc3Cl)c12 13042121 RULLJCXTTUAZPU-UHFFFAOYSA-N 471.413 5.281 0 40 JKAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc(-c2ccc(Cl)s2)cs1 13137970 FHHQIXUOIQFABZ-INIZCTEOSA-N 454.404 5.572 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1 13497448 WHIREYNCCQYZCW-RUZDIDTESA-N 476.598 5.309 0 40 JKAB Cc1nc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nc(O)c1Cc1ccccc1 13517250 WOTDBNCMHNQEOI-UHFFFAOYSA-N 485.996 6.395 0 40 JKAB COc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)cc1Cl 13571888 JHJZFVOPVXZOOE-OAQYLSRUSA-N 498.029 5.582 0 40 JKAB C[C@H]1CCc2c(sc3nc(-c4ccc(OCCSc5ccc(Cl)cc5)cc4)[nH]c(=O)c23)C1 13898544 NTYMSDGGBDQRGP-HNNXBMFYSA-N 483.058 6.601 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 13936149 ISFBXHPOSVVWDW-UHFFFAOYSA-N 466.415 5.912 0 40 JKAB O=C(CCCSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)N1CCOCC1 14070197 VYKITSSXUKECMW-UHFFFAOYSA-N 495.004 5.336 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 14154138 HVRXIRKRHMWWHF-UHFFFAOYSA-N 477.413 5.698 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)ccc3Cl)oc2c1 14275476 ZXEWKZHOUBTRGY-UHFFFAOYSA-N 490.799 6.890 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)COc1c(Cl)c(C)c(Cl)c(C)c1Cl 14277697 FWTPDZNPUHNKJS-UHFFFAOYSA-N 488.802 7.133 0 40 JKAB O=C(Nc1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1)c1cc2ccccc2o1 14278870 KOTGNTZGNFCZFB-UHFFFAOYSA-N 481.360 7.459 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 14398067 PEMPOIPWUDGQFW-CYBMUJFWSA-N 499.803 5.854 0 40 JKAB COc1cc(C2SCCS2)ccc1OCC(=O)Nc1ccc(Br)c(C)c1 14734137 GQEDOFWVXDUTLB-UHFFFAOYSA-N 454.411 5.262 0 40 JKAB C[C@]1(C(=O)c2ccc(F)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)Oc1ccc(Br)cc1 14944500 FOCHYBGYINZYKW-AMDXRBSFSA-N 495.300 5.086 0 40 JKAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4ccc(F)c(Cl)c4)c(Cl)c1=O)(C3)C2 16385572 MUEIRPJHJZSBMC-DRUBFKJYSA-N 466.340 5.203 0 40 JKAB C[C@@H](NCc1cc(Br)ccc1OCc1ccccc1F)C12CC3CC(CC(C3)C1)C2 16576155 MBAJSHPIROISNK-ZFGQVMFLSA-N 472.442 6.862 0 40 JKAB CCOC(=O)C[C@@H](CC)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OCC)cc1 16757524 LUEIXVQSUXIXDM-JOCHJYFZSA-N 475.614 6.310 0 40 JKAB COc1cccc2c1ncc1c(-c3ccc(C)cc3)c(C(=O)NCCCc3ccco3)sc12 16846985 DWKZMADKWMEKAT-UHFFFAOYSA-N 456.567 6.389 0 40 JKAB O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccccc1I 17170910 VGMLGJPOMDWWDG-UHFFFAOYSA-N 463.325 5.277 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc(F)cc1)c1cc(Cl)ccc1Cl 17208436 XCAYMWALRLSLHG-UHFFFAOYSA-N 477.348 5.489 0 40 JKAB CCOc1ccc(/N=c2\ssc3c2-c2cc(C)ccc2N(C(=O)c2ccco2)C3(C)C)cc1 18066137 OEVMCIOTZGRYDA-PNHLSOANSA-N 476.623 6.905 0 40 JKAB CCc1cc(C)cc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2OC)c1 18115140 HWPAPWOVQFZJLI-UHFFFAOYSA-N 490.625 5.868 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccc(Cl)cc2)cc1 19856676 NCNFKPWRTPCPFU-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 20448622 MJVPWFZVAKYQFL-CQSZACIVSA-N 491.396 5.394 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20482753 YQXKPERIYHDMLS-QHCPKHFHSA-N 471.022 5.420 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1)c1ccccc1 20491275 SEZMOKCKZPOEOV-QFIPXVFZSA-N 456.995 5.111 0 40 JKAB CC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 20549784 LPIIKOGITYMZCS-WAGURGNTSA-N 477.582 5.819 0 40 JKAB COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)cc4C)sc3c2)c1 20895044 IRNMOMWECHXALD-UHFFFAOYSA-N 477.611 5.905 0 40 JKAB CCOc1ccc([C@H](CNC(=O)c2oc3cc(C)cc(C)c3c2C)c2c[nH]c3ccccc23)cc1OC 20899491 XMIUCTBCKLEALH-QHCPKHFHSA-N 496.607 6.809 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cccc(C(F)(F)F)c3)o2)cc1Cl 22574598 UEDKKRWLBAMWDD-CSKARUKUSA-N 464.896 6.454 0 40 JKAB CCCCn1nc(C)c2c(C(=O)N3CCN(Cc4cccc(Cl)c4)CC3)cc(C3CC3)nc21 22576508 SVFMMSAYMKRKEX-UHFFFAOYSA-N 466.029 5.029 0 40 JKAB COc1cccc(-c2cc(-c3cccc(OC)c3)n(-c3nc(-c4ccc(Cl)cc4)cs3)n2)c1 22710011 VHOHFCGVXANDHX-UHFFFAOYSA-N 473.985 7.000 0 40 JKAB COc1cc(CN(C(=O)c2cccc3c(Cl)cccc23)C2CCCCC2)ccc1OCC(N)=O 22718011 PQTCRFYWZUFDGJ-UHFFFAOYSA-N 480.992 5.341 0 40 JKAB CCOc1ccc2nc(NC(=O)CCc3csc4nc(-c5ccc(OC)cc5)cn34)sc2c1 23234434 NAJCNEDIAKKPLS-UHFFFAOYSA-N 478.599 5.651 0 40 JKAB O=C(OCc1ccccc1)c1ccc(COC(=O)c2c3c(nc4ccccc24)CCCC3)cc1 24522716 SABILVKAMIRYRR-UHFFFAOYSA-N 451.522 5.828 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1 27019448 BYIQGUPJPKEQEU-INAYMIEASA-N 481.596 5.688 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O)Nc1ccc(F)cc1F 33468203 BFFBCOWJXAQVCA-WQRHYEAKSA-N 472.494 5.384 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 33636432 DWHXNPXZMDCEJA-UHFFFAOYSA-N 465.358 5.079 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2CC(=O)Nc1ccccc1 35400123 RKSIVHYWUGEEOV-UHFFFAOYSA-N 456.933 5.000 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1CCc1ccccc1)C(=O)N[C@@H](C)c1ccccc1 36805728 PURRDNOUAIBRMM-PMACEKPBSA-N 476.671 5.531 0 40 JKAB Cc1noc(-c2ccc(NC(=O)c3cc(-c4cccs4)nc4c3cnn4C(C)C)c(C)c2)n1 40152493 RAPXXLRVHRHONM-UHFFFAOYSA-N 458.547 5.660 0 40 JKAB Cc1ccc(OCCN2C(=O)COc3ccc(-c4nc(-c5ccccn5)sc4C)cc32)cc1 40601762 WBGVQOFIKAGNLZ-UHFFFAOYSA-N 457.555 5.293 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 44885929 HDIFWHNLOGYWBO-UHFFFAOYSA-N 461.798 5.215 0 40 JKAB COc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(C)c(C)c4)cc3)cn2)cc1 49422173 UPNITCGEXWHNLM-UHFFFAOYSA-N 454.530 5.061 0 40 JKAB C[C@@H](NC(=O)c1cc2ccccc2cc1NC(=O)OC(C)(C)C)c1ccc(S(C)(=O)=O)cc1 58024290 VKWLCNQQTPKGII-MRXNPFEDSA-N 468.575 5.081 0 40 JKAB Cc1ccc(C)c(Nc2nc(N(Cc3ccc(F)cc3)C[C@H]3CCCO3)nc3nccnc23)c1 61997299 BCCDTFXQHLAKMD-OAQYLSRUSA-N 458.541 5.105 0 40 JKAB COC(=O)c1cc(-c2cccc(C(F)(F)F)c2)ccc1NC(=O)CCc1nnc(-c2ccccc2)o1 62587315 NJDYMXWHEJUTKA-UHFFFAOYSA-N 495.457 5.780 0 40 JKAB CCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1 62590154 UNEZWJSKCJSJDQ-UHFFFAOYSA-N 478.397 5.956 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)c3ccc(Cl)cc3)c(CN(C)C)c12 62718619 JIXPASOGTPURNU-UHFFFAOYSA-N 477.944 6.211 0 40 JKAB COc1ccc(CSc2ncc3c(n2)-c2ccccc2N(Cc2ccc(C)cc2)S3(=O)=O)cc1 67260160 HUVTWNUIBZHMKZ-UHFFFAOYSA-N 489.622 5.462 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 69370295 HYHXIEXWRZUFPU-JIPXPUAJSA-N 498.627 5.322 0 40 JKAB Cc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)s2)c(C)o1 70634998 LEBTVZSXKIVTEL-UHFFFAOYSA-N 490.916 5.403 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1CCC[C@@H](OC(=O)Nc2ccccc2)C1 77200169 LXEGUUAXIZVLQZ-QZTJIDSGSA-N 453.926 5.593 0 40 JKAB COC(=O)C[C@@H](c1ccc(Cl)cc1)c1oc(CSc2ccc(Cl)cc2)cc(=O)c1O 96335899 KKKDIAYQJAKRGM-SFHVURJKSA-N 465.354 5.640 0 40 JKAB Cc1cccc(NC(=S)NCCN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)c1C 96758994 GLVTZPASONZAGH-LDADJPATSA-N 490.448 5.089 0 40 JKAB COc1cccc([C@H]2C=C(c3ccc(Br)cc3)Nc3nc4ccccc4n32)c1OC 101639845 KAWMPPIBDQDRSH-OAQYLSRUSA-N 462.347 5.872 0 40 JKAB CC(C)CC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc(F)c3)CC(O)=C2[C@@H]1c1ccccc1 102003825 FPBSWRUUWPEISC-RCRUUEGKSA-N 468.572 7.422 0 40 JKAB CCc1ccc(C(=O)CSc2nnc(COc3ccccc3F)n2[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 102225033 WDIWGDYFJFISKQ-VGSGFSFPSA-N 493.648 6.531 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1 102727185 SYDQJPRGIOPDIL-VTERFDHCSA-N 463.986 6.478 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103031900 TXLBSHCMIHEEIS-ANLDWBKCSA-N 459.011 5.095 0 40 JKAB CCOc1c(I)cc(C(=O)NCc2ccccc2)cc1OCc1ccccc1 107645652 AJWHNZKLVNYSKK-UHFFFAOYSA-N 487.337 5.199 0 40 JKAB C[C@H](NC(=O)Cc1ccc(Cl)cc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 108976482 IMKWIHKRTMRYJI-BVZFJXPGSA-N 472.029 5.151 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(S[C@@H]2CC(=O)N(c3c(Cl)cccc3Cl)C2=O)cc1 113562083 JMCMIAVNRSJKRM-LJQANCHMSA-N 486.380 6.062 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H]([n+]5ccc6ccccc6c5)CC[C@]4(C)[C@H]3CC[C@@]21C 118925647 ZREHRAZNNWTFMO-KKTBWZNCSA-N 498.819 9.710 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)c2cc(C)ccc2C)cc1OC 222580958 JHJBEPPAURBKNI-CEZZIEKDSA-N 464.587 5.030 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 222652053 SZIDDSLOASSZKA-JOCHJYFZSA-N 465.034 5.683 0 40 JKAB O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223135353 XMQBFUUSUHKPSC-GDLZYMKVSA-N 497.038 5.839 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 223212041 PZZBWWICSWDDKZ-JOCHJYFZSA-N 459.030 5.366 0 40 JKAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 223217957 AZLNPUAGDVJIIA-FCHUYYIVSA-N 474.461 5.103 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c2ccccc2O1 223281643 AWANETYKXGQUCO-OAQYLSRUSA-N 493.069 5.393 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1C(C)C 223312366 ZGGHVEYDRBPPRH-IBGZPJMESA-N 466.603 5.419 0 40 JKAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223388435 MSNIQUPFLQQSFI-AREMUKBSSA-N 499.438 6.059 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 223425851 FIDPMGJIIXPEDG-SFHVURJKSA-N 463.043 5.164 0 40 JKAB Cc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223813647 ZYUJAGMVCNUALK-HXUWFJFHSA-N 473.082 5.997 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 223898361 VDYWYCUEFOSFGV-NRFANRHFSA-N 453.385 5.399 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 223941247 FTHLETNKWQCNII-AREMUKBSSA-N 499.482 6.803 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)ccc1C 224099597 RONWFSAFXKZOTE-MHZLTWQESA-N 472.629 5.157 0 40 JKAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224403037 SVSMXRVZZHBBJZ-UHFFFAOYSA-N 477.973 5.379 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 224422092 UGFYIYBNLBIZGP-CQSZACIVSA-N 473.803 5.518 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccccc1C(C)(C)C 224514394 OHRGPCJHYJIAMB-UHFFFAOYSA-N 490.619 6.063 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)c1 224543315 JNWXMVWUDHRVMG-CLJLJLNGSA-N 454.599 5.675 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)c(C)c1 224578842 AWLNDPTYRXQXSD-DQEYMECFSA-N 475.017 6.020 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 224760360 WWSCDYBROFNSNP-AREMUKBSSA-N 478.633 5.224 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 224811137 BPDJFSBDQWWZDM-FQEVSTJZSA-N 473.082 5.830 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1 224882061 WVNQBPMNCOLHJC-GOTSBHOMSA-N 491.956 5.576 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)c1 225151984 JSJXRNAJQHBBRT-OAQYLSRUSA-N 470.654 5.542 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)N1CCS/C1=C/c1csc(Nc2ccc(F)cc2)n1 225252873 XICPSIYRPJZALU-LFVJCYFKSA-N 473.598 6.880 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 225391674 PCTWALRATSPSRS-QFIPXVFZSA-N 481.033 5.055 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCc3ccc(-n4ccnc4)cc3)c2)cc1 225454658 UQZZPDIBSUVKHZ-UHFFFAOYSA-N 468.626 5.887 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)N[C@H](C)CC)cc1OCC 225519119 VPULOGHSLIJOBS-RCZVLFRGSA-N 482.665 5.447 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 225720269 FUXCOJKHGNZRLR-SIBVEZHUSA-N 499.482 6.801 0 40 JKAB Cc1ccc(CC(C(=O)Nc2ccc(OCCN(C)C)nc2)(c2ccccc2)c2ccccc2)cc1 225937806 UCFHDNQCZHMBND-UHFFFAOYSA-N 479.624 5.498 0 40 JKAB FC(F)(F)c1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225994531 YAFJOGFXCQSEED-UHFFFAOYSA-N 488.535 5.323 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(C)c(C)c2)Cc2cccc(Cl)c2)cc1 226029834 BYYIMSLETKOWLA-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB COc1ccc(-c2ccc(/C=C/C(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1Cl 226363804 MEENGNPBJHEABQ-UKTHLTGXSA-N 494.399 8.105 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)NC(=O)c2ccccc2OCc2cccc(Cl)c2)cc1 257210432 BUOKEWSVIJDRLE-UHFFFAOYSA-N 457.979 5.335 0 40 JKAB COc1cc(Br)cc([C@@H]2C[C@](C)(NC(=O)CC(C)C)[C@H]3CC[C@H](C)C[C@@H]3O2)c1O 257259970 LAUXUKNKPSKHAI-NOHKJHHESA-N 468.432 5.351 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1 260922364 GMUIZOVHKAZARU-OAQYLSRUSA-N 450.604 5.236 0 40 JKAB Cc1ccc(-n2nc(C)c(N3C(=O)c4cccc5c(N6CCCC6)ccc(c45)C3=O)c2C)cc1C 408529837 KDMSUXQKPQQXQO-UHFFFAOYSA-N 464.569 5.660 0 40 JKAB O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(F)c1 408547878 OEMUTZUJFGGRHV-UHFFFAOYSA-N 494.519 5.591 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1cccc(Cl)c1 408556787 KKUBDZLCLWAWEQ-XMMPIXPASA-N 474.409 6.750 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)C2)c(C)c1 408560315 OMDFVLUWLKBVMC-JOCHJYFZSA-N 478.614 5.444 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccc(Cl)cc2C)cc1 408581897 VBROPHVAQMDSOQ-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(C)C)cc3)ccc2C)c(C)c1 408628674 ZVOSKYXOAVHRQY-UHFFFAOYSA-N 452.576 5.452 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(Sc4ccc(C)cc4)o3)C(=O)O)n[nH]2)c1 408633997 QUXCPBGEKOEJTF-MOSHPQCFSA-N 495.582 5.759 0 40 JKAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)CC1=O 408638982 DQKWENVSWSYDKQ-KRWDZBQOSA-N 450.922 5.523 0 40 JKAB Cc1cc(NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)c(C)cc1Br 408640720 IMGQWQXIJMUCMO-LBPRGKRZSA-N 456.167 5.364 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cccc(Cl)c3)cc2)cc1 408645398 KKJMOPWHOWSXKF-UHFFFAOYSA-N 482.920 5.042 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1cc(Cl)ccc1Cl 408646930 QJRHAONFKMSGGR-UHFFFAOYSA-N 451.309 6.004 0 40 JKAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)Nc4ccc5c(c4)oc4ccccc45)CC3=O)cc2)cc1 408682954 KKJIMEAXYKRMMH-LJQANCHMSA-N 492.531 6.379 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5cccc(C)c5)cc4)cc3)C(=O)[C@@H]2C1 408682994 MELVTAFKOOQMGU-CLJLJLNGSA-N 466.537 5.885 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(C)cc3C)nc2-c2ccc(Br)cc2)cc1 408694265 ICAQCLCQTMQPMV-UHFFFAOYSA-N 491.389 5.965 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 408694380 FCOIODWAMRFKLW-HSZRJFAPSA-N 496.991 5.126 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2cc(Cl)ccc2C)cc1 408695039 OGYLRGAFSNADNR-UHFFFAOYSA-N 494.982 7.249 0 40 JKAB CS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)cc1 408695937 VRFPBLARIWZRRJ-UHFFFAOYSA-N 471.022 5.115 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Br)cc3)n2)c1 408696452 ACAMLLOKFCHQGP-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)N=C3N=CNN32)cc1 408704297 LKWFIBMPDHVAIA-QFIPXVFZSA-N 451.958 5.081 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)c(C)c1 408748916 CRNYJJYDCIQAOZ-OALUTQOASA-N 450.629 6.193 0 40 JKAB Cc1cc(C(C)C)cc(C)c1CSc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1 408982232 JDRIMLRBHRBAJI-WFDFDODZSA-N 488.678 6.640 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 408998277 AWNFOLASKKNYLX-QFQXNSOFSA-N 460.574 5.018 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1cccc(F)c1 409100413 NDLBBZPNCPRCAP-CIAFOILYSA-N 466.896 5.554 0 40 JKAB CCOc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1 409113247 ACXRLWOEIGMMGS-UHFFFAOYSA-N 491.223 6.801 0 40 JKAB CCN1C(=O)/C(=C\c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)c2ccccc21 409129323 GHZQWWSCXTWPGI-NDENLUEZSA-N 498.804 6.597 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(F)c1 409142608 BBYKHRCUKLIVHC-JOCHJYFZSA-N 471.937 5.878 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1OC 409152515 JERZLLFQMPBVAV-BKUYFWCQSA-N 486.615 5.271 0 40 JKAB O=C1S/C(=C/c2ccc(O)c(Br)c2)C(=O)N1Cc1cccc(Br)c1 409157317 IMLHSNWQRRXCIN-OVCLIPMQSA-N 469.154 5.154 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 409174416 SMUJVQHJJGSQSV-XMMPIXPASA-N 454.954 5.548 0 40 JKAB O=C1S/C(=C/c2cc(Br)c(Br)o2)C(=O)N1c1ccc(Cl)cc1 409194749 QOQBSXOQYMSWSX-IZZDOVSWSA-N 463.534 5.699 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O)Nc1ccccc1Br 409329372 FLZPANXLYJMECP-OVCLIPMQSA-N 486.174 5.431 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3ccc(C(=O)N4CCCC[C@@H]4C)cc3)c3cnn(C(C)C)c3n2)c(C)o1 614938759 GBKALPAVKBQBMX-SFHVURJKSA-N 499.615 6.156 0 40 JKAB O=C(c1cc(C2CC2)[nH]n1)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643568727 FCBIKVOWESLKAH-UHFFFAOYSA-N 456.634 6.290 0 40 JKAB CN1CCCCCCN(C(=O)c2ccc(Cl)cn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582151 MYODEXWLYPZBPC-VWNXMTODSA-N 470.013 5.213 0 40 JKAB COc1ccc(C(=O)CN2C(=O)CN=C(c3cccc(C)c3)c3c2sc2c3CCCC2)cc1 924573 MFPFQKQBQIJWPF-UHFFFAOYSA-N 458.583 5.011 0 40 JKAB CC(C)c1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCCC2 1250670 ULXPUSVJPCLJRZ-UHFFFAOYSA-N 452.605 5.243 0 40 JKAB O=C(CSc1nc(O)cc(-c2ccccc2)n1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1 1267333 IQQNEZYMMMEPNQ-UHFFFAOYSA-N 480.549 5.902 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)C[C@H](C)CC4 1339616 NZPSTTOEARHJMI-CYBMUJFWSA-N 477.659 5.689 0 40 JKAB COc1ccc(CCNc2cc(-c3ccccc3)nc3cc(-c4cccc(C)c4)nn23)cc1OC 1341326 XNCQIYXGEGQXFV-UHFFFAOYSA-N 464.569 6.044 0 40 JKAB CC(C)c1ccc(-c2noc([C@@H]3CCCN(C(=O)c4ccc(Br)cc4)C3)n2)cc1 1360153 GLULTKYHSQZIPU-LJQANCHMSA-N 454.368 5.642 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1-c1cccc(OC)c1)C1(CCCCC1)Cc1ccccc1-2 1815210 RXBCDEZNXVYYTP-UHFFFAOYSA-N 488.697 7.339 0 40 JKAB COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2cccc(C)c2)C[C@H](C(C)C)OC4)cc1 1820772 QYWVJEDQBVRRIH-JOCHJYFZSA-N 492.666 6.154 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 1859300 DZDFZUOKLYJNGG-VQHVLOKHSA-N 473.743 7.116 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 1889732 DXOJSOKDSUDBRA-UHFFFAOYSA-N 486.376 7.411 0 40 JKAB Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(O[C@H](C)C(=O)OC(C)C)ccc3c2=O)c1 1904862 IRNCLPQBWDSFDV-OAHLLOKOSA-N 464.436 5.940 0 40 JKAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)N32)cc1 2150620 REBDNGNSDPWJKJ-UPVQGACJSA-N 485.927 5.091 0 40 JKAB biogenic O=C(CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3)c1ccc(F)cc1 2258677 FFWGWZKEHKMNPG-UHFFFAOYSA-N 471.582 6.509 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)c1 2262822 LKKSVJJEGPYXFZ-UHFFFAOYSA-N 482.030 5.629 0 40 JKAB CSc1nc(N2CCC(Cc3ccccc3)CC2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2412229 LQGJVNGIRMJFOT-UHFFFAOYSA-N 488.726 7.033 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)s1 2422719 UDFCRVXSSXZTBA-IBGZPJMESA-N 486.380 5.900 0 40 JKAB O=c1oc2ccc(Br)cc2c(-c2ccccc2)c1-c1ccc(Br)cc1 2581715 HLGATZTWYNFCNH-UHFFFAOYSA-N 456.133 6.652 0 40 JKAB biogenic Cc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)N=C2SCC(=O)N2CCCC2)cc1 2616136 OASMENBRRWULQB-MOSHPQCFSA-N 474.413 5.401 0 40 JKAB C[C@H](Nc1ccc(Br)cc1)c1nnc(SCC(=O)NC(C)(C)C)n1-c1ccccc1 2738551 KNSJONRSHKYADS-HNNXBMFYSA-N 488.455 5.210 0 40 JKAB CCCCN(CCCC)P(=O)(/C=C(\Cl)c1ccccc1)/C=C(/Cl)c1ccccc1 3164555 WPFVBJGDMQPSHH-KDMDJZHMSA-N 450.390 8.642 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)/C(=C/c1ccc(F)cc1)c1ccsc1 3219950 ANQRIJJGOIDZPQ-XQNSMLJCSA-N 470.591 5.241 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)COc1ccc2c(=O)c(-c3c(F)cccc3Cl)c(C)oc2c1 3271409 SNGKCBHXMDOJDV-UHFFFAOYSA-N 475.903 6.612 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1OC(F)F)N1C=C(Cl)C=C(Cl)C1=N2 3309771 ZNVWMARQULSOKW-FQEVSTJZSA-N 473.310 6.434 0 40 JKAB CCOc1ccc(N2C[C@H](C(=O)N(c3cc(C)cc(C)c3)c3nc4ccccc4s3)CC2=O)cc1 3325616 PZPORFRCRVCQRJ-HXUWFJFHSA-N 485.609 6.030 0 40 JKAB Cc1ccc(-c2csc3ncnc(Sc4nc(C5CCCCC5)n(-c5ccccc5)n4)c23)cc1 3354041 PHHPWOIAHNDSFV-UHFFFAOYSA-N 483.666 7.446 0 40 JKAB CCC[C@H](CNC(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C)c1ccc(Cl)cc1Cl 3357335 QXGRIYOLYFKINB-OAHLLOKOSA-N 485.433 5.487 0 40 JKAB Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3ccc(COc4ccccc4)o3)cs2)c1 3406684 JQVVOSPVEMFYFB-UHFFFAOYSA-N 476.554 5.470 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1 4122933 CXPKXNJENGEQAK-UHFFFAOYSA-N 463.969 5.489 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1cccc(Br)c1 4427915 QUQFPQISLUSBSJ-UHFFFAOYSA-N 463.356 6.056 0 40 JKAB CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1 6078165 KDISMMPGRRBZMK-UHFFFAOYSA-N 464.679 5.384 0 40 JKAB O=C1[C@@H](Oc2ccc(Cl)cc2)[C@@H](c2ccc3c(c2)OCO3)N1c1cccc(C(F)(F)F)c1 8430536 XFMPQJNEXNNEOX-RTWAWAEBSA-N 461.823 5.623 0 40 JKAB Cc1ccc(-c2csc(N3N=C(c4ccc5ccccc5c4)C[C@]3(O)C(F)(F)C(F)F)n2)cc1 8750749 TYCRJKFXZGUCFS-DEOSSOPVSA-N 485.506 6.475 0 40 JKAB Cc1ccc(OCCCn2c([C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)nc3ccccc32)cc1 8752937 YXTMPSZLFOAJEP-FQEVSTJZSA-N 493.529 6.353 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1F)c1ccccc1Cl 8810389 IXQCLHGAPLLNOX-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB Cc1ccccc1OCc1c(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)oc2ccccc12 8818911 OQEGRLISZPYXQS-UHFFFAOYSA-N 488.996 7.273 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc1Cl 8831029 FNCASPHWSSISJI-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8832364 HTIIBJWWDJASKF-UHFFFAOYSA-N 451.737 5.996 0 40 JKAB COc1ccc(-n2c(N)c(C(=O)N[C@@H](C)CCCC(C)C)c3nc4ccccc4nc32)cc1OC 8871083 YOKQRNFRZYJTTN-KRWDZBQOSA-N 475.593 5.118 0 40 JKAB CC(C)(C)OC(=O)NCC1CCC(C(=O)Oc2ccc3cc(-c4ccccc4)c(=O)oc3c2)CC1 8918513 AVYDMCSEIJLISV-UHFFFAOYSA-N 477.557 5.697 0 40 JKAB biogenic CCCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)cc1 8923712 LMBMPYZCEZEGLY-SANMLTNESA-N 468.380 5.953 0 40 JKAB CCCCCCOc1ccccc1/C=c1\sc2nc(-c3ccccc3)c(-c3ccccc3)n2c1=O 8996964 IWORCVGDLQNFCV-QLYXXIJNSA-N 480.633 6.597 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1C 9064721 MWSCJFXZFXLDEK-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB COc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3cccc(Cl)c3C)c2c1 9225154 CQMMETOHIKUQLJ-UHFFFAOYSA-N 461.949 5.223 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)C1=O 9296394 ZAXINVKEAUORJZ-ODLFYWEKSA-N 479.863 6.868 0 40 JKAB O=C1OC(c2ccccc2Cl)=N/C1=C1/C=C(c2ccc3c(c2)OCCO3)Oc2ccccc21 9305231 ZFWLDKWIVPGOPA-MOHJPFBDSA-N 457.869 5.259 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2cccc(C)c2)cc1 9308367 VLQMBYHKBGRZNM-UHFFFAOYSA-N 498.530 6.001 0 40 JKAB CCOc1ccc(C(=O)c2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccn23)cc1 9316800 AXHUNAUQJYGBRB-UHFFFAOYSA-N 467.447 5.422 0 40 JKAB O=C(OCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)c1ccc(Cl)cc1Cl 9354611 MTZSXFGVTWMAKU-UHFFFAOYSA-N 497.378 5.590 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)c3cc(C)n(C4CC4)c3C)n2Cc2ccco2)c1 9366321 SNPHNRBSRZFFPN-UHFFFAOYSA-N 462.575 5.323 0 40 JKAB Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)Nc3c(C)cc(C)cc3C)c3ccccc32)c1 9394618 FDQQMXJVFLJBHD-UHFFFAOYSA-N 499.680 6.344 0 40 JKAB COCCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccc(C)c1 9452115 MCANRICFEHIOQI-UHFFFAOYSA-N 458.587 5.298 0 40 JKAB CCc1ccccc1NC(=O)c1sc2nc(-c3ccc(OC)cc3)cc(-c3ccc(C)cc3)c2c1N 9471428 XQIJQLPZBNXXNP-UHFFFAOYSA-N 493.632 7.344 0 40 JKAB C[C@@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)c1nnc(-c2ccc(F)cc2)o1 9482159 JLJBFBYXGJVCTR-CQSZACIVSA-N 488.566 5.045 0 40 JKAB Cc1oc2cc(OCC(=O)N3CCc4ccccc4C3)ccc2c(=O)c1-c1ccc(Cl)cc1 9485585 OAORATRDKFUWOZ-UHFFFAOYSA-N 459.929 5.386 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)n2C2CCCCC2)c1 9644081 DWQZHWVITDKVOV-LJQANCHMSA-N 491.661 5.474 0 40 JKAB Cc1ccc(CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)o1 9668414 YWZOYYDTVHJWFF-MHZLTWQESA-N 497.392 7.244 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@H]2c2cccc(Br)c2)cc1 9679156 DDQHJDCSMURNES-HSZRJFAPSA-N 478.777 6.551 0 40 JKAB C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 11065483 IEDOJLGXJIGIIR-GOSISDBHSA-N 497.064 5.765 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc(Cl)cc2)oc2ccccc12)c1cc(-c2ccccc2O)n[nH]1 12062606 PWBCWKZCUNGAER-UHFFFAOYSA-N 472.888 5.687 0 40 JKAB Cc1cc(NC(=O)C(=O)c2c(C)[nH]c3ccccc23)n(-c2nc(-c3ccc(F)cc3)cs2)n1 12442058 WIRKLBWNHFVBIM-UHFFFAOYSA-N 459.506 5.054 0 40 JKAB Cc1ccc(-c2csc(N(CCc3ccccc3)C(=O)COc3ccc(Cl)cc3)n2)cc1 12469038 PDLSTIRFRUIXBX-UHFFFAOYSA-N 463.002 6.427 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2O)n1CCc1ccccc1 12496761 PABKODKIUIYSHP-FQEVSTJZSA-N 472.614 5.630 0 40 JKAB CN1CCN(c2ccc(Cl)cc2NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1 12532833 FMWHVZGMXABVBS-UHFFFAOYSA-N 471.992 5.197 0 40 JKAB COc1ccc(Cn2c(SCc3nc4ccccc4n3C(F)F)nc3ccccc3c2=O)cc1 12544706 KUCNHLPMVMYTDR-UHFFFAOYSA-N 478.524 5.491 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 12555331 ULFVGKBHARROBD-NYDSKATKSA-N 491.600 6.906 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3)c2)cc1 12567148 YHFMTWMFCIHHGW-UHFFFAOYSA-N 479.602 5.129 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)c1 12624626 IIFAFCLNXPCYPS-UHFFFAOYSA-N 469.532 6.451 0 40 JKAB C[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 12644204 HBXRHLCVQHIQCV-SNVBAGLBSA-N 456.392 5.291 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)o1 12807791 BIPNUVXZWZELBT-AVRDEDQJSA-N 477.561 5.541 0 40 JKAB CCCc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)c2c(C)c(C)sc2n1 13027956 CRROYQIACOWCIA-UHFFFAOYSA-N 477.680 7.182 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)Nc1cccc(Cl)c1Cl 13131908 CZFAAORIZANEIF-UHFFFAOYSA-N 491.783 6.719 0 40 JKAB CCOc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498125 PJJFERYHQCBQHT-AREMUKBSSA-N 480.605 5.662 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O 13500759 UPLSZTFHUBJHGI-VWLOTQADSA-N 486.664 5.473 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500993 XQSONDMSNVPBTN-MHZLTWQESA-N 496.615 5.050 0 40 JKAB CC(C)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13681667 WOKQDAPCLAKLKZ-UHFFFAOYSA-N 469.434 5.297 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1OC 13776167 HKJVTHSMXOVXCA-JIPXPUAJSA-N 494.975 6.007 0 40 JKAB C[C@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 13870505 MKCORKUSAWWHRA-AWEZNQCLSA-N 486.022 5.463 0 40 JKAB CCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccc(Br)cc32)cc1 13940407 ZJXYRGKRUKGICX-HHHXNRCGSA-N 492.413 5.636 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1 14270652 VDCNOPMFEMVYKW-UHFFFAOYSA-N 467.550 5.461 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(Br)cn1 14274995 OXSVZCSVMRHMEG-ZZXKWVIFSA-N 497.201 5.937 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)c1 14275361 ANQMZGCDQGWWLD-UHFFFAOYSA-N 475.639 6.577 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(NC(=O)Cc2ccccc2)cc1 14278827 QXSRVHWKCPRGJF-NTCAYCPXSA-N 491.374 7.087 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)[C@H]2c3cc(Br)ccc3OC(=O)[C@@H]2C(=O)c2ccccc2)cc1 15306243 WFAVJZATFYOORT-GMWOSMDTSA-N 477.354 5.778 0 40 JKAB O=C(Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21)Nc1ccc(F)cc1 15680850 GOYUUBLMCZWMPJ-UHFFFAOYSA-N 456.926 5.046 0 40 JKAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c3ncsc23)cc1 15729836 DWNIPDJRTSKUHR-UHFFFAOYSA-N 486.018 5.413 0 40 JKAB COc1ccc(C2=NC(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N2)cc1 15906822 XIWKCYJORBDVIT-UHFFFAOYSA-N 483.464 6.995 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3N=C(O)c4c(sc5c4CCN(Cc4ccccc4)C5)N3)o2)cc1Cl 15947376 NQXKRQNZDXIULU-RUZDIDTESA-N 490.028 6.957 0 40 JKAB CCCc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 16007142 VZKAIMHIEHYSMG-WKUVLXMOSA-N 494.566 5.340 0 40 JKAB Cc1cc(NC(=O)Cn2nc(C3CCCCC3)n(-n3cccc3)c2=S)ccc1Br 16777929 FHZPUGFPAHEBBX-UHFFFAOYSA-N 474.428 5.284 0 40 JKAB CCOP(=O)(OCC)C(Nc1cccc(-c2ccccc2)c1)P(=O)(OCC)OCC 16890223 ICZVZXKVOZFHKI-UHFFFAOYSA-N 455.428 6.581 0 40 JKAB COc1ccc(-c2nc(C)c(CCNC(=O)c3cccc(C(F)(F)F)c3)s2)cc1OC 16991940 NMYBGOBMFXKKMQ-UHFFFAOYSA-N 450.482 5.127 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc(Cl)cc1 17083413 SYYDSBMEEJNWOI-QHCPKHFHSA-N 470.750 5.110 0 40 JKAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccccc1Cl)Nc1ccc(Br)cc1 19898792 DZKTUTKJPQKIQR-HXUWFJFHSA-N 498.764 5.099 0 40 JKAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)cc2)C1 20112219 FCDNAPDEHMPKRW-JOCHJYFZSA-N 455.602 5.143 0 40 JKAB FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)nc2n1 20218686 LLHXSMONYOQRLC-UHFFFAOYSA-N 460.809 5.647 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c2ccccc2)cc1 20490824 YHQJEFWAGBGLMZ-NDEPHWFRSA-N 484.621 5.481 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(Cc2cccnc2)C4)cc1 20651022 WSLWHNDKUDOHKW-UHFFFAOYSA-N 468.431 5.235 0 40 JKAB biogenic COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(F)cc2)c2ccccc12 20883453 SFNYOZLNETVLFJ-CQSZACIVSA-N 467.953 6.217 0 40 JKAB Cc1ccc2c(c1)-c1c(sn(-c3ccc4ccccc4c3)c1=S)C(C)(C)N2C(=O)C(C)C 21267037 YHORCTGPWSWLCV-UHFFFAOYSA-N 458.652 7.635 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc([C@H](C)CC)cc4)cc3n2)cc1 22706893 JTJYWAKURZSQTI-HXUWFJFHSA-N 470.617 6.603 0 40 JKAB CCC(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)CC1 22714158 YUEINZAEADPTRJ-ACCUITESSA-N 477.992 5.619 0 40 JKAB Cc1ccccc1NC(=S)N[C@@H](C)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182414 FWTFCZVDZKIDBR-CYFREDJKSA-N 468.667 5.434 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(Cl)c1 23351954 QTIPSIRLRKSVMG-STQMWFEESA-N 450.395 5.031 0 40 JKAB CCOC(=O)Cc1nnc(SCc2csc(-c3ccc(Cl)cc3)n2)n1Cc1ccco1 23983688 PEQPTRYSSSXNHO-UHFFFAOYSA-N 474.995 5.094 0 40 JKAB COc1cc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)ccc1OCc1ccccn1 24752517 XRMARBNKOXVTEF-UHFFFAOYSA-N 496.386 5.808 0 40 JKAB Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)c1Cl 25765420 IGUKUISKECUGCN-UHFFFAOYSA-N 478.763 5.010 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@H](Nc2ccccc2C(F)(F)F)c2cccnc2)c1C 26770932 YNUYOOULYPCZJA-HSZRJFAPSA-N 481.543 7.233 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC(C)CC4)cc3)cc2)c1 30872686 DMAUJLGFJZXYCJ-UHFFFAOYSA-N 491.657 5.588 0 40 JKAB CN(C)C(=O)Oc1ccccc1CSc1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1 30952899 PGQSPWXTTDTSNN-UHFFFAOYSA-N 481.577 5.892 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCc1ccccc1Cl 32107149 BCZYOOSHHBJSFX-HMAPJEAMSA-N 478.932 5.424 0 40 JKAB C=Cc1ccc(CSc2nc3cc(C(=O)N(CC)CC)ccc3c(=O)n2-c2ccc(F)cc2)cc1 33077913 FRWZNQBDMABGTC-UHFFFAOYSA-N 487.600 5.942 0 40 JKAB CCc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(C)cc(C)cc1C 33689556 KREICMQANWBEFZ-UHFFFAOYSA-N 485.049 5.657 0 40 JKAB C=CCc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(OC)c1OCc1ccc(F)cc1 34839623 GIKBEMWJHMVMCG-LPYMAVHISA-N 490.487 5.237 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 35544423 JQTUDHGRHRNGGP-PNLZDCPESA-N 464.993 5.961 0 40 JKAB O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C\c1ccc(Br)o1 35647022 NDIBGLUCOTWXKN-WDZFZDKYSA-N 451.651 5.606 0 40 JKAB Cc1ccc(Nc2nc(Sc3ccc(Cl)cc3)c(Sc3ccc(Cl)cc3)s2)cc1 57291950 BSVZPZOZLJEIQW-UHFFFAOYSA-N 475.491 8.804 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)c1 57489469 GBWYIFQIOURRCI-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)Nc1ccc(Cl)cc1Cl 58960098 NMIRTCUGUOVOGT-UHFFFAOYSA-N 492.737 6.853 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)o2)c1 59179591 TZBGLQCJCAKKKC-UHFFFAOYSA-N 466.390 6.118 0 40 JKAB O=c1/c(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)sc2nc3ccccc3n12 59678192 HTZJZDIGRZWBGM-YVLHZVERSA-N 489.803 5.617 0 40 JKAB CCOc1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1 67207360 QBFDIUINPPNDSK-UHFFFAOYSA-N 467.323 5.005 0 40 JKAB Cc1cc(C)c(CSc2nc3ccsc3c(=O)n2CCc2ccc(Cl)cc2)c(C)c1 71327649 QFASFLFKBDOLLM-UHFFFAOYSA-N 455.048 6.572 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Br)cc3F)nc3ccsc3c2=O)cc1 71327675 WZPMSXRVHXPUGD-UHFFFAOYSA-N 477.380 5.650 0 40 JKAB COc1ccc(CNC(=O)C[C@@H](c2ccc(OC)cc2OC)c2c[nH]c3cccc(OC)c23)cc1 85878985 MMAFKOODBSGEFO-QFIPXVFZSA-N 474.557 5.041 0 40 JKAB biogenic O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc2sc3ccccc3c2s1 89872960 FKSJWTGMSGXUIW-UHFFFAOYSA-N 456.614 5.543 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccc(Cl)cc3)C(c3nc(-c4ccccc4)no3)=C2C)cc1 98212154 QRZYDROKJINPSK-XMMPIXPASA-N 487.028 6.819 0 40 JKAB COCCCn1c(-c2ccc(C)cc2)c(NC(=O)c2cccs2)s/c1=N\c1ccccc1 100921907 KQLZQVZFCLHKEV-QPLCGJKRSA-N 463.628 6.108 0 40 JKAB COc1cc([C@H]2C3=C(O)CCCC3=Nc3nc(SCc4cccc(C)c4)nn32)cc(OC)c1OC 102676545 ICDZCFINHACNAU-QHCPKHFHSA-N 492.601 5.576 0 40 JKAB Cc1cc(C)cc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)c1 102715291 UEVQERKSIRJSAR-DNVJHFABSA-N 477.358 5.117 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3)C2=O)cc1 102734425 AHVAHEGIIFNXEB-CCDWMCETSA-N 476.960 5.570 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCC[C@H](c2nc3ccccc3s2)C1 104824281 QATBSUGUSYASKQ-RNODOKPDSA-N 470.392 5.545 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1Cc1cccc2ccccc12 106720488 ORACKVLZABWKEI-QQXSKIMKSA-N 469.537 6.794 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1OC 107753701 XSMIVMPQYSLNTO-UHFFFAOYSA-N 495.384 5.088 0 40 JKAB COc1cc(-c2cc(C(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c3ccccc3n2)cc(OC)c1OC 108914342 JVBCGXWWTSCWOO-WKRCXCSHSA-N 460.574 5.482 0 40 JKAB [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O 113076277 KMORYPPLOJOJLK-ADLQCKKRSA-N 491.672 6.644 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)NCCCS5 118936244 AYEFUMBGNDUPHC-HCFGUJCPSA-N 459.828 8.531 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1Cc1cccc2ccccc12 209535625 LXIBTWGHMNZCOT-YDZHTSKRSA-N 480.372 7.643 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 222496289 FMMMHMULLBLXAU-AOMKIAJQSA-N 465.421 5.267 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 222702243 LBRRVDHWSVFUHJ-JOCHJYFZSA-N 493.475 6.002 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 222809307 AQRZGTAFXATTAF-KRWDZBQOSA-N 465.421 5.484 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccc2c(c1)CCCC2 223056512 HBLYIONUTGJEOU-AREMUKBSSA-N 490.669 6.173 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)c1 223107431 FLDCVMUKIKHOQH-GOTSBHOMSA-N 470.564 6.196 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1C(C)C 223313373 WRUBQQSORUFYAW-NRFANRHFSA-N 494.657 6.036 0 40 JKAB CC[C@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 223332833 NYNBYVZIUUBGMK-HTAPYJJXSA-N 481.058 5.202 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223348847 DYHVXIRHXMHDPG-QHCPKHFHSA-N 459.030 5.564 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1C(C)C 223357709 GKUITNXWGZTSFX-HXUWFJFHSA-N 472.651 5.183 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 223373039 MEZMUYMHIORPRM-HOFKKMOUSA-N 474.670 5.642 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 223534830 SHXMBTZCORDINZ-KRWDZBQOSA-N 471.450 5.521 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223775899 OFABNWCACUCIRW-RPWUZVMVSA-N 471.538 5.226 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 223897246 NROBJATUMLXTOQ-HXUWFJFHSA-N 469.384 5.235 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 223897770 LYHRIWNNIVEYEH-JOCHJYFZSA-N 479.448 5.713 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(C3CCCC3)c2)N1c1ccc(N2CCOCC2)cc1 223954253 ZECDGJSOXWUYOZ-CLJLJLNGSA-N 473.646 5.012 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NC(C)=O)cc3)o2)cc1 223990125 CAJVNOOSEUSFRJ-KAYWLYCHSA-N 498.608 5.876 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)c1 224227467 YGNJWOWANMTSAV-DNQXCXABSA-N 467.623 5.968 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224253302 LCFWKMKMAWUGEU-RRPNLBNLSA-N 452.627 6.283 0 40 JKAB COc1cccc(OCc2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2OC)c1 224259070 QUKGMIGAZSZSSH-UHFFFAOYSA-N 471.578 6.686 0 40 JKAB COc1cccc(OCc2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2OC)c1 224259579 NIZFZOMVYQVFHU-UHFFFAOYSA-N 465.855 6.207 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224278126 SVLJINGYFPAEPE-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 224289545 KCYJFIIONZKFJY-RUZDIDTESA-N 479.020 5.274 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224322446 RNQRKTPLJSGESG-VWLOTQADSA-N 493.047 5.582 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 224526745 HPZYYPPQOWIQBF-QHCPKHFHSA-N 491.459 5.855 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 224611743 NTKXNVUGAHMPIL-XZOQPEGZSA-N 480.515 5.774 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(C)s3)cc2)cc1 224692829 OLGSTQIZKIQPQV-DQEYMECFSA-N 457.624 6.729 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 224740212 MZFYJNLOWGENEA-NRFANRHFSA-N 451.007 5.151 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(SCc2ccccc2Cl)s1 224993525 LLRRMEOTTMWLQW-UHFFFAOYSA-N 454.404 5.933 0 40 JKAB Cc1ccc(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)c(I)c1 225014856 FPRHKEUFQVIEAV-UHFFFAOYSA-N 480.198 5.570 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 225135382 WWWUEMZFNXOEDP-QFIPXVFZSA-N 465.034 5.354 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1C 225154606 YWQYELSEIYQINC-FTJBHMTQSA-N 473.646 5.832 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225195255 HNUBBXXHFYNMEC-HSZRJFAPSA-N 461.071 5.524 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 225326926 IWHCISWSOYFAAQ-AREMUKBSSA-N 482.690 5.742 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 225368957 KPCODNIGIDHRHL-NDEPHWFRSA-N 472.629 5.239 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 225525262 ANYUYFHBUWYLHQ-VWLOTQADSA-N 499.051 5.407 0 40 JKAB C[C@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4F)CCCCC3)cc2)C1 225545245 BBGASRXOAPFWPM-SZPZYZBQSA-N 452.614 6.023 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225605880 ISOFSRRLAJFNJI-HTAPYJJXSA-N 465.421 5.403 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 225665799 BZQDRJCHQUNIGG-AUSIDOKSSA-N 456.602 5.224 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 225697252 BLYYVTDEDYNSMM-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 225712598 GYKMSMYOQAEIPH-YADARESESA-N 493.475 6.183 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)N[C@H](C)CC)cc1 225718043 JSAKCWMFAUQNKL-KOSHJBKYSA-N 477.476 6.211 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225760380 NWIGNLGAWAFJET-HHHXNRCGSA-N 477.048 5.603 0 40 JKAB O=[P@](O[C@@H](c1ccccc1)C(F)(F)F)(O[C@H](c1ccccc1)C(F)(F)F)c1ccccc1 239331385 KOHHXEABFXHNTG-GQTODVCNSA-N 474.337 7.145 0 40 JKAB O=C(N1C[C@H]2[C@@H](Oc3ccc(Cl)cc3)CC[C@H]2C1)C1(Cc2ccc(F)cc2)CCOCC1 257241853 HZXDHKWLVTUEGL-IEXUWNMDSA-N 457.973 5.134 0 40 JKAB O=C(C[C@H]1CN(C(=O)c2cccc(Cl)c2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1 257294418 QUARTJPOOFERDM-CVDCTZTESA-N 475.416 5.306 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1 260919540 MAXHSIYNCAUCFF-NLSFWIRASA-N 453.995 5.455 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1 408550022 ARJBZTZLMWBZSK-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB CCOc1c(Br)cc(Br)cc1[C@@H]1SCC(=O)N1c1ccc(Cl)cc1 408556346 IZBWMNMNSVJOLO-KRWDZBQOSA-N 491.632 6.042 0 40 JKAB COc1ccc(C2=NN(C(=O)COc3ccc(C4CCCCC4)cc3)[C@](O)(C(F)(F)F)C2)cc1 408563585 OVNYRMPXEVLGCT-XMMPIXPASA-N 476.495 5.009 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)cc1Cl 408597585 ZMOSGVMPEQMIER-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CC(C)c1ccc(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 408605449 IWLYKMOBRCTLGK-UHFFFAOYSA-N 498.648 5.911 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCc1cccc(F)c1 408605967 HWMSXXNQWYTDPQ-UHFFFAOYSA-N 468.725 6.580 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)ccc1OCc1ccc(Br)cc1 408610638 QUVYNOJJKJCQAD-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 408678322 FOCORELMPRLLOB-QHCPKHFHSA-N 472.994 5.554 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 408696172 XFIQGUWGIVSDMQ-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1 408696470 ADPYFCBRZGPHEG-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB O=C(NCCC1=CCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705106 YDZRFLIWYBKAHW-VWLOTQADSA-N 455.023 5.735 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 408838119 ROWPXTUKTLBHHM-UHFFFAOYSA-N 480.077 5.325 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)C1 408979893 SWIQUFMWZYXIFJ-XRHLQHRESA-N 473.667 7.128 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)cc(I)c1O 408992498 TTZDANZAYNAVIH-UHFFFAOYSA-N 482.343 5.042 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1Cc3ccccc3[C@@H]21 409000993 ZOUZMWMEIJJIQY-HZFUHODCSA-N 481.979 7.088 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 409010526 FHTFRNCNCUBTPG-VRCTWVPOSA-N 468.962 5.331 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2ccc(Cl)cc2Cl)cc1 409052927 FDBYCHUTRSPLSU-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O 409072422 CCOJLOKVTISQDO-NSMHLIOHSA-N 481.957 5.670 0 40 JKAB O=C1S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C(=O)N1Cc1ccccc1 409141653 ILIYMXZIOSFCME-ITYLOYPMSA-N 468.578 6.347 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccccc2)nc1-c1ccc(Br)cc1 409196701 YQHQMEFWZJHZLV-UHFFFAOYSA-N 457.393 6.127 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/NC(=O)N(Cc4cccc(C)c4)C3=O)cc2Cl)cc1 409225830 LUXHJJXKQCQPED-OEAKJJBVSA-N 489.959 5.067 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 409355890 FNJSZAGOZOKTMI-UHFFFAOYSA-N 492.432 5.157 0 40 JKAB O=S(=O)(c1nc(-c2ccccc2)oc1-c1ccc(Cl)cc1)N1CCc2ccccc2C1 606422294 KEZIEWMUGMDZLI-UHFFFAOYSA-N 450.947 5.409 0 40 JKAB O=C(COc1ccccc1)N1CCCCCCCNCc2cc(-c3ccc(F)cc3F)ccc21 643576388 VSOWJTSNMZCQGO-UHFFFAOYSA-N 464.556 6.098 0 40 JKAB CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@H]1CC[C@](C)(O)[C@H]2[C@H]3[C@@H](CC[C@@]21C)C3(C)C 1077995395 HWFSHYBHNVCQPE-YFPSJCASSA-N 472.622 5.408 0 40 JKAB biogenic CC(=O)O[C@@H]1C[C@]2(C)[C@@H](CC=C3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O 1569985943 XLGDRQJDRPAHDF-YYZGOIGISA-N 498.704 6.615 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1CCc1ccccc1)Nc1ccccc1 709793 UZUNXJRAMOXKHK-JOCHJYFZSA-N 497.542 5.279 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 726404 IXNGAXSKMXZMBX-UHFFFAOYSA-N 457.359 5.143 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1)C(c1ccccc1)c1ccccc1 831418 JTEIKSXOXPVUNG-MUUNZHRXSA-N 479.624 5.476 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 875336 PDQFAWUTHWJIQK-UHFFFAOYSA-N 475.589 5.774 0 40 JKAB Cc1cccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1 884942 LRUOXAYSZLMDIH-UHFFFAOYSA-N 485.609 5.581 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc3c(C)cc4ccc(OC)cc4n23)cc1C 928544 MKPKKQKYUJHYLF-UHFFFAOYSA-N 463.607 5.085 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2C)c1 1331575 DVGVVWMLHSNISD-LJAQVGFWSA-N 498.648 5.694 0 40 JKAB Clc1ccc(-c2csc3ncnc(Sc4nnc5sc6ccccc6n45)c23)cc1 1896278 IVZKMFHLYYBJDO-UHFFFAOYSA-N 451.989 6.420 0 40 JKAB CCCSc1nnc2c(n1)O[C@H](c1cc(Cl)ccc1OC)N(C(C)=O)c1ccccc1-2 2087244 GKAKRTNRQHRQSH-OAQYLSRUSA-N 456.955 5.147 0 40 JKAB COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)cc3c2[nH]c2ccccc23)cc1OC 2125735 PDVHCYIPOCZPJQ-UHFFFAOYSA-N 455.489 5.469 0 40 JKAB biogenic CCCCCCc1c(C)c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c(C)c2oc1=O 2200092 BMIRSPSDOWDYFY-UHFFFAOYSA-N 468.546 5.778 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@H]2c2ccccc2F)cc1OC 2209809 FWHLBFHGFRLQCS-RUZDIDTESA-N 487.527 5.354 0 40 JKAB CC(C)C(=O)Oc1ccc2cc(-c3nc(-c4ccc(Br)cc4)cs3)c(=O)oc2c1 2210374 PJMYNNPNCFFDKR-UHFFFAOYSA-N 470.344 5.907 0 40 JKAB biogenic COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@H]3c2ccc(Cl)cc2)cc1OC 2224528 XYMKQUXTLNOTIE-UIOOFZCWSA-N 486.959 5.470 0 40 JKAB COc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C(C)C)cc2)N2N=CNC2=N3)c1OC 2231966 HNXZWUXVSFFSLO-XTEPFMGCSA-N 480.568 5.631 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2cccc(OC)c2)cc1 2372997 YXWCCWCZZRFNRP-DQEYMECFSA-N 484.581 5.199 0 40 JKAB O=S(=O)(c1cccc(Cl)c1)N1CN(Cc2ccc(Cl)cc2)c2nc3ccccc3nc21 2403704 VAPWMNWQKIVCMJ-UHFFFAOYSA-N 471.369 5.110 0 40 JKAB Cc1ccccc1CN1CCc2c(OCC(=O)N3CCC(Cc4ccccc4)CC3)cccc2C1=O 2716579 WJYMKFBNEPQKGB-UHFFFAOYSA-N 482.624 5.054 0 40 JKAB O=C(c1sc2ccccc2c1Cl)N1c2ccnn2[C@@H](C(F)(F)F)C[C@@H]1c1ccccc1 2785859 OJMKWLVUHFONCS-NVXWUHKLSA-N 461.896 6.646 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)N(Cc1ccccc1)Cc1ccccc1 2798911 ZDCVDTFJUWNOSP-UHFFFAOYSA-N 499.583 6.545 0 40 JKAB COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccc(Cl)cc1C 2889779 TZKXMGPUUUUPML-UHFFFAOYSA-N 450.343 5.834 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccccc1 3328352 LXXDAAFYHJDSRD-UHFFFAOYSA-N 499.390 5.335 0 40 JKAB CC(C)c1ccc(C(=O)[C@H](C)OC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c(C(C)C)c1 3329470 FSNRTJONLQJFAW-NRFANRHFSA-N 471.597 6.145 0 40 JKAB COc1ccccc1N(C(=O)[C@H]1COc2ccccc2O1)c1nc(-c2ccc(C)cc2)cs1 3336402 CVCKDNWMBSQJPN-XMMPIXPASA-N 458.539 5.632 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)C(=O)NCCC1=CCCCC1 3365426 QYSGINGJOWYASV-GOSISDBHSA-N 482.049 5.586 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cc(Br)ccc3Cl)n2)c(OC)c1 3408025 PQHUREXPCIMOQN-UHFFFAOYSA-N 453.745 5.496 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C 3410589 ABHQDMXISZGVME-QZTJIDSGSA-N 484.581 5.121 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCC3 3442335 NBNLAZVJGLJQTE-UHFFFAOYSA-N 468.644 5.955 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc(=O)sc3c2)cc1 3653778 ZGRUXVKMXYLXKV-UHFFFAOYSA-N 467.568 5.188 0 40 JKAB Cn1cc([C@H]2c3ccccc3C=CN2[S@@](=O)Oc2ccc(Br)cc2)c2ccccc21 4440853 DDGIVERJFYMYEJ-AYWVHJORSA-N 479.399 5.974 0 40 JKAB C[C@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(O)(c1ccccc1)c1ccccc1 4706386 AWOIZWYFDCFUTJ-XXNKEUCMSA-N 484.724 7.499 0 40 JKAB O=C(c1cccc(Br)c1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 8431576 QSLMIHHIUOQVJE-BOSJPIGCSA-N 471.398 6.886 0 40 JKAB Nc1cc(S(=O)(=O)c2ccc(/C=C/c3ccccc3)c(N)c2)ccc1/C=C\c1ccccc1 8615541 IPKWQPSVRUGIDP-HEEUSZRZSA-N 452.579 6.025 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)n2)cc1 8686972 VJHUYDLSNDDSJO-UHFFFAOYSA-N 479.583 5.180 0 40 JKAB aggregator COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2CCOc2cccc(C)c2)CC1=O 8755703 OUOQHZBAVFSLNY-LJQANCHMSA-N 475.976 5.606 0 40 JKAB Cc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1F 8756936 IEKQHXMMCGEPHA-UHFFFAOYSA-N 484.474 5.882 0 40 JKAB CCOC(=O)C1CCN([C@@H](c2cccc(F)c2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 8763548 PGNMAYRAIUWYRK-VWLOTQADSA-N 494.632 6.121 0 40 JKAB COc1ccccc1NC(=O)[C@@H](C)n1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O 8844013 XRFMMESWZXXBGU-MRXNPFEDSA-N 459.571 5.212 0 40 JKAB Cc1cccc(Oc2ccc(N3C(=O)c4ccc(C(=O)OCC(=O)C(C)(C)C)cc4C3=O)cc2)c1C 8875086 KJHHQKPPPGCVPG-UHFFFAOYSA-N 485.536 5.668 0 40 JKAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ccc2c(c1)OCO2 9116205 TXOVAYPFVDQHOS-CYBMUJFWSA-N 493.368 5.014 0 40 JKAB C=Cc1ccc(CSc2nc(-c3ccc(F)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116475 XYBUJWRXLKJBJM-UHFFFAOYSA-N 471.557 6.110 0 40 JKAB O=C(c1cccc2ccccc12)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1 9130358 FPPHRTIOJCBVBJ-NRFANRHFSA-N 463.530 5.068 0 40 JKAB CC1(C)Cc2nc3sc4c(=O)n(CC(=O)N(c5ccccc5)c5ccccc5)cnc4c3cc2CO1 9161001 PDBWLRLLHIQHBJ-UHFFFAOYSA-N 496.592 5.222 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1ccncc1 9232704 CYSMPIVBVSQPPA-WSDLNYQXSA-N 484.936 5.698 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Br)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 9272146 CIVBBXOPQCRVEW-NJDAHSKKSA-N 483.749 5.154 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 9284712 ZSFMECXPIXDSFT-UHFFFAOYSA-N 480.615 5.152 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C[C@@H](c2ccc(Cl)cc2)N3)cc1 9291051 LUPJKPOLTRDORA-HOIUMKBESA-N 485.975 5.738 0 40 JKAB COc1ccc(CSc2nnc3c4c5c(sc4nc(SC(C)C)n23)CCCC5)cc1 9292108 HKIJTOLQCGGDLP-UHFFFAOYSA-N 456.662 6.019 0 40 JKAB Cc1cccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2-c2ccc(Cl)cc2)c1 9309039 VZILZYPGWJAYAQ-UHFFFAOYSA-N 460.817 7.495 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1 9309296 XXJLKCFSNAZCIP-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3nc4ccccc4s3)nc12 9326507 RNBXZBXOQCFQOR-UHFFFAOYSA-N 466.975 5.810 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)Cc3cccc4ccccc34)s2)c1C 9364936 RUSIJUUWNWIPKM-UHFFFAOYSA-N 462.600 5.220 0 40 JKAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCc2ccc(C)cc2)cc1 9382891 UOCOLURFBJUEEY-UHFFFAOYSA-N 474.611 5.301 0 40 JKAB CCCCSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(C(F)(F)F)cc1 9390763 NRRUNZGZEQAYSJ-UHFFFAOYSA-N 464.513 5.117 0 40 JKAB CCOc1cc(Br)c(CSc2nnc(-c3ccccc3OC)o2)cc1OCC 9465219 UAAOYHHMWWJDHK-UHFFFAOYSA-N 465.369 5.597 0 40 JKAB CCCn1nc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c2cc3ccccc3nc21 9496784 HVGXUFPJAMJRJF-UHFFFAOYSA-N 462.550 5.443 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12 9518516 YJYKLLIBELXHEI-UHFFFAOYSA-N 478.888 5.371 0 40 JKAB Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4cccc(Oc5ccccc5)c4)CC3)nc12 9544100 XSRBIFYGBGTIIG-UHFFFAOYSA-N 463.990 6.013 0 40 JKAB C[C@@H](CCc1ccco1)NC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 9547311 VYQYDFOOYULOBM-INIZCTEOSA-N 451.906 5.223 0 40 JKAB CCC(=O)N(c1nnc(S[C@@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)s1)C1CC1 9577908 HCRTZVVDTOMQED-OAQYLSRUSA-N 480.615 5.118 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)c1 9805525 YQCXKOJFCADAAW-JAIQZWGSSA-N 496.928 5.282 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 9886244 TYLZRPAQDBPYOU-UHFFFAOYSA-N 489.553 5.018 0 40 JKAB COc1cc2c(cc1NC(=O)COC(=O)c1c(-c3ccccc3)noc1C)oc1ccccc12 9963919 JFHOIUGKGMDKCO-UHFFFAOYSA-N 456.454 5.354 0 40 JKAB Cc1cccc(Nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2S(=O)(=O)c2ccccc2)c1C 9969911 DBUVEDKQOILRSM-UHFFFAOYSA-N 497.041 6.408 0 40 JKAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1 10010489 PIXKJQQEVSRSRB-UHFFFAOYSA-N 492.790 5.828 0 40 JKAB C[C@@H]1C[C@@H](C)CN(C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)C1 11612286 KZNBPVRNIXGECF-IIDMSEBBSA-N 494.271 5.658 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 12137452 SKFUQGQNOMLHST-XMMPIXPASA-N 452.576 5.209 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2ccco2)cc1OC 12478839 NMEMNGQHXADEGS-AREMUKBSSA-N 476.573 5.129 0 40 JKAB Cc1cc(C)c(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c(C)c1 12483226 HERIXPBJEYOTGU-NDEPHWFRSA-N 474.670 6.439 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)c(C)n1Cc1ccco1 12539209 YECQRYIKBHSZBT-UHFFFAOYSA-N 469.610 6.314 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 12600096 HOSPZAQWTFQBQX-NYVOZVTQSA-N 450.608 5.425 0 40 JKAB COc1cc(OC)cc(C2=N/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C(=O)O2)c1 12619315 BUHWNPBMWGVTCR-UNOMPAQXSA-N 454.276 5.071 0 40 JKAB Cc1ccc(-c2csc(N(C(=O)CSc3nnnn3C3CC3)c3cccc(C)c3)n2)cc1 12688823 AXYPUPSXKVSMAE-UHFFFAOYSA-N 462.604 5.205 0 40 JKAB COc1ccc([C@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@H]2C(=O)Nc2ccccc2)cc1 12861655 CVUUJMWVPAQYQK-FGZHOGPDSA-N 474.607 5.400 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)c1 12871686 GIMTZYUCMDDSRU-UHFFFAOYSA-N 492.601 5.098 0 40 JKAB CN(Cc1ccc(Cl)c(Cl)c1)Cn1nc(-c2ccc(Cl)cc2)n(C[C@@H]2CCCO2)c1=S 13071934 NAJGISXXMHIRNM-SFHVURJKSA-N 497.879 6.310 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CCC[C@@H](C(=O)O)C4)c(C)c3cc2c1-c1ccccc1 13628401 WXMYMOBHXIZVFO-LJQANCHMSA-N 473.525 5.079 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)cc1Cl 13673710 MONJBZQZRSPCAF-UHFFFAOYSA-N 454.400 6.095 0 40 JKAB O=C1[C@H]2[C@@H]3C[C@@H]([C@H]4C(c5ccc(Cl)cc5Cl)=NO[C@@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1 13731116 UKVDKEJGRSWNGK-NWHBDHKZSA-N 477.347 5.321 0 40 JKAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 14122257 COIKCCJFPYMRQQ-UHFFFAOYSA-N 465.604 5.040 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 14153555 ZUEFZBKHWUTWPQ-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc2C)c1 14154611 WDPALLVWNGMTDG-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)o1 14242950 MDYJASFNUIPNBW-DLBZAZTESA-N 463.534 6.135 0 40 JKAB CCOc1cc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc(OCC)c1OCC 14272480 WEBUCVHMGFHHKR-UHFFFAOYSA-N 472.563 5.276 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 14273625 FOFCNASETHZYFB-UHFFFAOYSA-N 470.400 5.333 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1NC(=O)c1ccccc1 14274187 LUEPSXHQLNWSAK-UHFFFAOYSA-N 495.604 5.953 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cccc(OCc2ccccc2)c1 14275391 YLEAWRDOHJQNKR-UHFFFAOYSA-N 478.577 5.936 0 40 JKAB O=C(O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4F)C3=O)o2)cc1Cl 15008558 FKEIATYBXDMVSM-VXLYETTFSA-N 457.866 5.674 0 40 JKAB Cc1cccc(-c2cc(N3CCC(C(N)=O)CC3)nc(SCc3ccc(Cl)cc3)n2)c1 15859165 PBHRXVDZAIWSBW-UHFFFAOYSA-N 453.011 5.099 0 40 JKAB CCC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@@H]2c2ccc(CC)cc2)cc1 16161590 KNYBQFIMHFSSGP-HHHXNRCGSA-N 474.992 6.179 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(-c4nc5ccccc5[nH]4)ccc3C)o2)cc1Cl 16347287 NKTBODRRSSGFQX-WYMLVPIESA-N 467.956 7.412 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 16610545 SGQHRUJQZKAJRF-FQEVSTJZSA-N 477.630 5.242 0 40 JKAB O=C(COc1ccc(Br)cc1)n1c(SCc2ccccc2)nc2ccccc21 16791049 CINBEROBZBAEFO-UHFFFAOYSA-N 453.361 5.810 0 40 JKAB COCCCn1c(SCc2nc(-c3ccc(Cl)cc3)oc2C)nc2ccccc2c1=O 16991567 SKIAPFRXTZXIOB-UHFFFAOYSA-N 455.967 5.342 0 40 JKAB O=C(Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1)c1ccccc1 17919608 HWYWVSVKZPGSLT-SALAOISXSA-N 471.512 5.302 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008191 GYZAEITXAIMFPD-RUZDIDTESA-N 490.556 5.146 0 40 JKAB C[C@H](NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 20010726 PBAOLJVOKRHNLS-SFHVURJKSA-N 491.440 5.104 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)N[C@H](CC(C)C)c3ccccc3)cc2)S(C)(=O)=O)cc1 20038856 WXXNHNNBHQBFIT-AREMUKBSSA-N 464.631 5.478 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)ccc1-c1ccc(CO)o1 20140024 YZIVAPYWZLJPMD-UHFFFAOYSA-N 458.297 6.267 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1cnc2scc(-c3ccc(F)cc3)n2c1=O 20767973 GWRYCAKKLYCNBJ-UHFFFAOYSA-N 455.514 5.082 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 22278176 RYSXTXPVTBAQEL-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)c2ccccc2C)cc1 22430168 AGBLVCCAIXNUTE-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=S)NC(=O)c2ccc(OCC)c(Cl)c2)cc1 22818468 XIMOCPGQFUXGRS-UHFFFAOYSA-N 498.004 5.032 0 40 JKAB O[C@H](COC(c1ccccc1)c1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22924886 IPYZWZOSRVLJDW-HKBQPEDESA-N 492.663 5.561 0 40 JKAB COc1ccc(Br)cc1-c1nc(COC(=O)[C@]2(C)CC2(Cl)Cl)cs1 23502085 PYVXIYAAJCLSJX-HNNXBMFYSA-N 451.169 5.208 0 40 JKAB COC(=O)c1occc1CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 24885258 JOMLBKVYPFKYKL-UHFFFAOYSA-N 464.524 5.379 0 40 JKAB O=C(Cc1csc(-c2ccco2)n1)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 24929200 VIFPUNCVOPRDES-XBXARRHUSA-N 458.539 5.463 0 40 JKAB CCCOP(=O)(OCCC)[C@H](NC(=O)c1ccc(Br)cc1)c1ccccc1 26779849 RQHNDOWWRNWYLP-FQEVSTJZSA-N 454.301 5.924 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(C)cc2C)CC1=O 27789072 WOSHCGXVHDCVOW-HXUWFJFHSA-N 490.003 5.915 0 40 JKAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)cc1 27795784 WMUNVJNHUZOUTD-NRFANRHFSA-N 467.591 5.164 0 40 JKAB O=C(CCCc1nc2ccccc2s1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 32676228 JHDCDHDIJRUNPD-UHFFFAOYSA-N 450.585 5.685 0 40 JKAB CCCc1c(C(=O)Nc2cc(OC)ccc2OC)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026859 ZHSRUIBSRBYNJP-UHFFFAOYSA-N 483.528 5.298 0 40 JKAB O=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc(Cl)c3)nc2c1)N1CCCC1 33077864 BUIGKQPYWKUSEH-UHFFFAOYSA-N 493.991 5.707 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)Nc5ccc(Cl)cc5)cc4s3)cc(=O)n2o1 33267253 LYKUDZSMECHPRT-UHFFFAOYSA-N 497.989 5.795 0 40 JKAB COc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(C)cc1 33437593 IZQHHIAAHQMZPA-UHFFFAOYSA-N 473.956 7.281 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4N(c5ccccc5)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 33652623 BXTWQZJDEZPOJO-NGYIHQMCSA-N 461.734 8.628 0 40 JKAB CCOc1cc(/C=C2/SC(=S)N(C(C)(C)C)C2=O)ccc1OCc1ccc(Cl)cc1 35039608 XTZZQGQHMHWBEG-DEDYPNTBSA-N 462.036 6.317 0 40 JKAB Fc1ccc(COc2ccc(-c3nc4c(-c5ccccc5)cnn4c4c3CCCCCC4)cc2)cc1 35326074 RTGUUNOUQJLJOC-UHFFFAOYSA-N 477.583 7.440 0 40 JKAB Cc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(Cl)cc3)n2)cc1C 38651886 KGGAJKHJHYUEPV-UHFFFAOYSA-N 459.980 5.560 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 38754557 DQKLUUWGVHXPOF-UHSQPCAPSA-N 488.653 5.987 0 40 JKAB CC(C)C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccccc1 38755623 MWHGPNJXXCRDPG-AUSIDOKSSA-N 497.488 5.439 0 40 JKAB Cc1ccccc1OCCCn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2ccccc21 39556578 LGZHWXSJIUIZKF-MOHJPFBDSA-N 467.594 5.681 0 40 JKAB Cc1ccc(-c2cc(NC(=O)c3cccc(CS(C)(=O)=O)c3)nc(-c3ccccc3)c2)cc1 40012901 CNLSDOZZMUWNDA-UHFFFAOYSA-N 456.567 5.521 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)Cc2ccccc2)cc1 59435491 PSYSSRIIBOAEHI-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB c1ccc(Nc2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1 59753566 BHPYPHDPVXIXEX-UHFFFAOYSA-N 488.634 10.234 0 40 JKAB CC(=O)N1CCc2cc(C(=O)Nc3cc(-c4ccccc4C)nn3Cc3ccccc3)ccc21 60358804 NEECCDXHEFUICH-UHFFFAOYSA-N 450.542 5.068 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)c1 64985485 LUIOWESKRWCULT-RUZDIDTESA-N 478.614 5.196 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)N(C)c2ccccc2)cc1 71328096 SXTMWCWGEDHEQC-UHFFFAOYSA-N 463.647 6.123 0 40 JKAB CC(C)c1ccc(O[P@@](=O)(Oc2ccccc2)Oc2cc(C(C)C)cc(C(C)C)c2)cc1 77273536 YRHIJLBOQLOKIP-JGCGQSQUSA-N 452.531 8.702 0 40 JKAB in-vitro COc1ccc2c(c1)C(S(=O)(=O)c1ccccc1)=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OC(C)=O 77302378 DSDJVRLMXSLPID-WIOQOGMWSA-N 466.599 5.365 0 40 JKAB in-vitro Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCCC[C@@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)o1 89526080 IQRMRIJKUZIIGN-RTWAWAEBSA-N 493.608 5.454 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 89825910 LTFIKPRHGUHRLE-AREMUKBSSA-N 477.582 5.032 0 40 JKAB CCC[C@@H](C)[C@@]1(CC)C(=O)N=C(SCC(=O)N(c2ccccc2)c2ccccc2)N=C1O 95471911 DOLCIQBSJVILRN-GOSISDBHSA-N 451.592 5.770 0 40 JKAB COc1ccc(CN(Cc2ccc(OC)cc2)C[C@H]2Cn3c(-c4ccc(F)cc4)cnc3CO2)cc1 96269413 AXFONHRPLLRQEL-MHZLTWQESA-N 487.575 5.308 0 40 JKAB biogenic,in-vitro Cc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)n1-c1ccccc1 96499360 UHOAXCPGXIYTQG-QDBNXJIRSA-N 499.596 5.677 0 40 JKAB COc1ccc([C@H]2CC3=Nc4nc5ccccc5n4[C@@H](c4cccnc4)C3=C(O)C2)cc1OC 102661073 AGAQDRPFHRZRMY-QYBDOPJKSA-N 452.514 5.514 0 40 JKAB Cc1cc(C)cc(N(C(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)c2nc(-c3ccc(Br)cc3)cs2)c1 102706093 CADISRIFAJARQF-NRSPTQNISA-N 495.486 7.680 0 40 JKAB CC(C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc1Br 106696928 VIIJVZCXHONAGL-ZDLGFXPLSA-N 450.329 5.612 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1CCOc1ccccc1 106755270 LQQDOOGFHGYTNK-MOSHPQCFSA-N 460.338 6.369 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(C(F)(F)F)c3)C2=O)cc1Cl 107930816 ANPPXXYKVQMDHM-LZYBPNLTSA-N 470.856 5.042 0 40 JKAB COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(SC)cc5)c(=O)n42)c2ccccc2CC3)c1 142852383 DRQJDRSODUTYMJ-QPJBPQEWSA-N 496.657 5.049 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 222503916 VZSFDKQVJUCYCP-HYBUGGRVSA-N 456.652 5.208 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(Cl)cccc1Cl 223224356 KFMFNYUOBLTTPH-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 223226238 KNDLTGNARHTMNK-QFIPXVFZSA-N 461.071 5.604 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 223292994 XCDYADOOLANOBO-YWEHKCAJSA-N 456.630 5.401 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(CC)cc1 223322211 FCRYOWISNBIDIS-GOSISDBHSA-N 463.449 5.822 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223354705 FHSTZZMOASATOJ-OUTSHDOLSA-N 486.656 5.491 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1C 223428377 KKGINFAGWRYZLU-FQEVSTJZSA-N 485.049 6.174 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223445517 TYXTUMZTOGOENX-OAQYLSRUSA-N 499.479 6.088 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)NC(C)(C)C)cc1 223487243 MOGTTWQWQJVCCJ-QHCPKHFHSA-N 477.476 6.211 0 40 JKAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223561460 MLPJJDBJWZAJAC-MUUNZHRXSA-N 458.602 5.314 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccc(Cl)cc2)cc1 223565140 TWXKBTVTCSAXTG-UHFFFAOYSA-N 451.032 5.175 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 223583418 QVOOKAKWEMZANT-HXUWFJFHSA-N 469.384 5.233 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 223704260 RWQFMVMYQWCIBQ-QHCPKHFHSA-N 461.071 5.605 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 223793050 DDEGQHCUROXYKM-UIOOFZCWSA-N 487.650 6.710 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Br)cc3)o2)cc1 223872838 DKTXSUISUOHTKP-XZOQPEGZSA-N 492.398 5.987 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC 223900481 SWTNZZNCFJJOJL-FQEVSTJZSA-N 481.420 5.105 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223987832 MJYNVEKLFGXFPB-BJKOFHAPSA-N 489.004 5.056 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 224200511 UNHIKQJPUMXHBP-DEOSSOPVSA-N 473.082 5.748 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(Cl)cc3)o2)c1 224314698 GJXNTRQPRSBAHJ-RPBOFIJWSA-N 492.069 7.273 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 224347056 ZCPSYZSGSUHQOH-LOSJGSFVSA-N 457.624 6.565 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 224381542 CQVIQCMHJKTNHT-INIZCTEOSA-N 469.840 5.769 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224540044 VFAJOZFUERXNHI-FTJBHMTQSA-N 469.614 5.124 0 40 JKAB CCOc1ccc(-c2cnc(CCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1 224860928 UEZTUTWRYIZLHX-UHFFFAOYSA-N 495.623 5.607 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1Cl 224952352 TYJBQCHEAIHXKS-LOSJGSFVSA-N 493.032 5.980 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224974668 YJCYWANJODDESP-IBGZPJMESA-N 457.014 5.147 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224982642 WTMISUQYVPCHNY-GDLZYMKVSA-N 486.631 5.684 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225293499 TUVRUSYSOKBXHQ-PMERELPUSA-N 482.668 6.017 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1 225351984 ZOUZIJIPDZPASS-RRPNLBNLSA-N 484.625 5.845 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 225457950 PKYVZINRSHCISU-OXJNMPFZSA-N 451.394 5.094 0 40 JKAB Cc1ccc(CSCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1 225560111 DZPZSQMECPCARC-KQWNVCNZSA-N 450.629 5.185 0 40 JKAB O=C(Nc1ccc(OC2CSC2)cc1)C(Cc1ccccc1)(c1ccccc1)c1ccccc1 225936376 BYMGDGAMPFYWKO-UHFFFAOYSA-N 465.618 6.348 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@H]4c4ccccc4)[C@H]3C2=O)cc1 226919844 PJISADQMTSMWKJ-LUWWFQEOSA-N 470.956 5.522 0 40 JKAB CC(C)n1nccc1CN1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 257213901 CJPNKAHUOJMIJD-UHFFFAOYSA-N 474.649 5.174 0 40 JKAB CCOc1ccc(-c2cc(C(=O)N3CCC[C@H](c4ncc(Cc5ccccc5)o4)C3)[nH]n2)cc1 257222421 DTFFMPBMCJDQPL-NRFANRHFSA-N 456.546 5.074 0 40 JKAB C[C@H](CCC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@]12C 263612140 XWHDRNFEELYSBY-HLNMJPQYSA-N 496.779 9.175 0 40 JKAB O=C(O)c1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)cc(Nc3ccc(C(=O)O)cc3)c2)cc1 299817048 QPDKZYKUPNCXJF-UHFFFAOYSA-N 483.480 6.012 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccco3)ccc2Cl)c1 408545775 OEFCLWJCGRVDRN-UHFFFAOYSA-N 479.023 5.014 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(C)C)ccc2Cl)c1 408547896 OJKLOPASJDZBPD-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB COc1ccc(NC(=O)COc2ccc(CNc3cccc(Cl)c3C)cc2Br)cc1 408556198 IZPOVGDFKMKIOG-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(Cl)c2)cc1NC(=O)c1cccc(Cl)c1 408558844 KKKGVKZNTOKQSW-UHFFFAOYSA-N 495.384 5.454 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1Br 408594167 GLTDGVDARVBPAX-UHFFFAOYSA-N 483.391 5.041 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccccc1 408618274 FMVDPUHVBBEOBK-UHFFFAOYSA-N 473.956 7.362 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)c(C)c2)cc1 408675086 RAHGMTDWTAATRJ-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB COc1cccc(C(=O)C[C@H](c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 408676621 BASJMDZKFUWHHD-HSZRJFAPSA-N 463.382 6.098 0 40 JKAB O=C(Nc1cccc(F)c1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Br)cc2)n1 408697907 MONMCWCUWVTWRH-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2ccc(Br)cc2)c1 408698589 OHRICEUOEDZVFG-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2cc(Cl)ccc2C)cc1 408699605 VDMAHUBQQHNWSW-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB O=C(Oc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1)c1ccc(F)cc1 408725007 IDEQBOFRACNRFZ-JAIQZWGSSA-N 488.323 6.593 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)cc2-c2cccc3ccccc23)c1 408726770 ULQKIDIFDMVISM-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)S2)cc1 408791388 WXSCEAMYRXDBNE-CBYYHRJHSA-N 485.436 6.734 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)O 408802177 YIFYKUQVTKBCMU-OPHWXPLVSA-N 495.621 5.603 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccccc1Cl 409032446 CCJGHFFPEHIMJY-JCMHNJIXSA-N 479.001 5.922 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccc(Cl)cc2)cc1 409099594 REZWAUBOMZQWLH-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1c1cccc(Cl)c1 409102287 YOCYCYAURXIPEE-BUVRLJJBSA-N 454.913 6.170 0 40 JKAB CCCCOc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1 409173993 OYPSEUDCKRSSLG-HKBQPEDESA-N 476.620 7.540 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)CSCc1c(Cl)cccc1Cl)c1ccccc1 409179638 SEJGJJKRECLXIJ-INIZCTEOSA-N 473.425 6.356 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 409179673 SHZKDKDKTSLYJH-RMTZWNOUSA-N 499.950 5.577 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl 409193784 LSXVCBZRSZBUNZ-JAIQZWGSSA-N 482.319 5.874 0 40 JKAB COc1cc(CNc2ccc(C)cc2)cc(Br)c1OCC(=O)Nc1ccccc1 409268900 ZGMFEQAWNOAXPN-UHFFFAOYSA-N 455.352 5.396 0 40 JKAB CCCCCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409309409 GRMUJRTWXCWEIB-UHFFFAOYSA-N 477.841 5.144 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 409411989 PBDVCGHTEUMGRN-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1cccc(-c2nc(-c3ccccc3)c(S(=O)(=O)CC(=O)Nc3ccc(Cl)cc3)[nH]2)c1 585148591 LEVKMWJAORRXNZ-UHFFFAOYSA-N 465.962 5.118 0 40 JKAB CCc1nnc(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4ccccc4F)C[C@H]3C(C)C)c2)s1 585292659 MTHPWLKTSFVLDA-HMHJJOSWSA-N 483.609 5.775 0 40 JKAB CC(C)(C)OC(=O)N1CCCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1 643565864 LXEBXVUUOFFECN-UHFFFAOYSA-N 474.985 6.261 0 40 JKAB CC(=O)N1CCCCCCCN(CC(=O)N2CCCC[C@H]2Cc2ccccc2)Cc2ccccc21 643576296 ZWIUHNGQGHFVDM-NDEPHWFRSA-N 475.677 5.429 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2 673781 LJBLJXHLMIMHFF-WBVHZDCISA-N 473.257 6.242 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)NCCc1ccccc1 714412 XYDZWPJTGCBBTD-UHFFFAOYSA-N 482.030 5.653 0 40 JKAB CCOc1ccc(-c2cc(C)n3nc(C(=O)Nc4ccc(Br)cc4)cc3n2)cc1 730645 WZFDABZDVKDQOH-UHFFFAOYSA-N 451.324 5.118 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)C4CCCCC4)c(Cl)c3n2)cc1 848621 AAHVQQBJKZARTD-UHFFFAOYSA-N 450.892 5.782 0 40 JKAB COc1ccc(-n2c(COc3ccccc3C)nnc2SCC(=O)Nc2ccccc2Cl)cc1 904842 ROZPRALPLZFPEY-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB COc1ccc(-c2csc(N(Cc3ccco3)C(=O)COc3ccc(Cl)cc3)n2)cc1 929171 YCAOEIQAPDCAIN-UHFFFAOYSA-N 454.935 5.677 0 40 JKAB CCc1ccc(-c2csc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)n2)cc1 937372 VVFUBOKICMPVHT-UHFFFAOYSA-N 477.380 5.413 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(Cc1cccs1)C(=O)Cc1c[nH]c2ccccc12 1336051 DPQQTKMYHWFXGH-AREMUKBSSA-N 491.682 6.052 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccnc1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 1336195 IVUHDIPKWZPWIZ-RUZDIDTESA-N 482.049 5.558 0 40 JKAB Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1ccc(Cl)cc1 1340044 HSFOIAFQTVGHIR-UHFFFAOYSA-N 455.996 5.179 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2n1CC(=O)N1[C@H](C)CCC[C@H]1C 1340474 GLEMKFRBIQEGSR-WOJBJXKFSA-N 492.689 5.681 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1371318 WKYOJXNXNDLKDG-UHFFFAOYSA-N 459.521 5.527 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(C(C)C)n12)CCCC4 1376474 VUZFHEQTMUVUQE-UHFFFAOYSA-N 451.621 5.380 0 40 JKAB CC1(C)Cc2c(sc3nc(SCCNc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 2182007 OQZQOTWDJDCTSL-UHFFFAOYSA-N 463.628 5.503 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(F)c(F)c2)cc1 2215957 OGGZHPTXMUZYQO-UHFFFAOYSA-N 466.513 5.164 0 40 JKAB Cc1ccc2c(c1)N(C(=O)COc1ccc3ccccc3c1)C(C)(C)c1ssc(=S)c1-2 2269996 WWGWBLXFHJASBF-UHFFFAOYSA-N 463.649 7.328 0 40 JKAB CCCCCOC(=O)c1c(NC(=O)c2ccccc2)n(Cc2ccccc2)c2nc3ccccc3nc12 2282458 VMTWNNPEHDXMOX-UHFFFAOYSA-N 492.579 6.232 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 2326932 YBZCWMWZWFEODR-UHFFFAOYSA-N 455.967 5.856 0 40 JKAB CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 2407220 GYVLQDOJMOHBOP-UHFFFAOYSA-N 482.949 5.004 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 2411173 QXTFUVZUJVPLSX-SANMLTNESA-N 471.528 5.852 0 40 JKAB Cc1ccc(Cl)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1 2412372 RTZDEUGNNNFRQE-UHFFFAOYSA-N 459.358 5.789 0 40 JKAB O=C(Nc1ccc(SC(F)(F)F)cc1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 2561633 OPSFOIPFGRHPIW-UHFFFAOYSA-N 492.828 7.410 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2cc(C)ccc2O3)cc1 2693281 MQTYLWCTHYHQCG-UHFFFAOYSA-N 487.556 6.027 0 40 JKAB CCOc1ccc(C(=O)c2cnc3ccc(Cl)cc3c2S(=O)(=O)c2ccc(OCC)cc2)cc1 2715801 HJGFQNMDTOQOGE-UHFFFAOYSA-N 495.984 5.749 0 40 JKAB CCOC(=O)c1ccc(NC(=S)N2CCS[C@@H]2c2ccc(Br)s2)cc1 2728389 WYUHNZQKNCEZIY-OAHLLOKOSA-N 457.440 5.132 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)s4)nc4ccccc34)c2C(=O)OC)C1 2752290 HKXDAGZABLMSDW-INIZCTEOSA-N 490.650 6.887 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccccc1OC)N(C(=O)c1cccc(Cl)c1)CC2 3006482 MZVAOKUKSWAESP-OAQYLSRUSA-N 467.949 5.184 0 40 JKAB C[C@H]1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1 3132980 ZAADVSUONBYVDJ-AWEZNQCLSA-N 493.312 6.594 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1ccccc1Sc1ncnc2sc3c(c12)CCCC3 3192714 AFMMYEJYKPPQHD-UHFFFAOYSA-N 467.019 7.019 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(C)cc1 3217748 NXVKRYTXZDMPBR-UHFFFAOYSA-N 459.542 5.328 0 40 JKAB C[C@H]1C[C@H](C)CN(Cn2c(=S)oc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc32)C1 3246236 ISTLVQVHJQJHOE-GJZGRUSLSA-N 466.028 5.353 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 3252461 OKPMUDINUSUCGG-UHFFFAOYSA-N 490.357 5.731 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)C(=O)Nc1ccc2c(c1)OCO2 3287625 NLBXHXOEUZPCRX-KRWDZBQOSA-N 492.645 6.206 0 40 JKAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1)c1cccc2ccccc12 3307514 AGFUPXQGSLEIOK-UHFFFAOYSA-N 479.605 5.993 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12)c1ccc(Cl)s1 3314193 FFAMXPMVHXINIU-UHFFFAOYSA-N 483.976 7.323 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)s3)nc3sc4c(c3c2=O)CCCC4)cc1 3317855 DEJXCXKTTVFYGY-UHFFFAOYSA-N 487.071 6.324 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Br)cc1)c1ccc(Cl)s1 3328250 OVCKUPZUDPKNLU-UHFFFAOYSA-N 495.811 5.652 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccccc3c2=O)c1 3362784 XFWHZLDMILDGOI-UHFFFAOYSA-N 455.583 5.222 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1cc2ccccc2o1 3670849 VLEUVYXMRMOMLB-UHFFFAOYSA-N 467.706 6.909 0 40 JKAB CC(C)COP(=O)(OCC[C@H](C)OP(=O)(OCC(C)C)OCC(C)C)OCC(C)C 4705696 TXHSKPOIYCONSU-FQEVSTJZSA-N 474.512 6.705 0 40 JKAB C[C@H]1CCCC2=C1[C@H](c1ccc(Cl)cc1)n1c(s/c(=C/c3ccc(Cl)cc3)c1=O)=N2 5844509 GABSYHKVFPHDHM-HEXJYYSESA-N 455.410 5.342 0 40 JKAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6409851 KACSXISQRNTSRO-VWLOTQADSA-N 474.653 5.464 0 40 JKAB CCN(CC)C(=O)/C(NC(=O)c1ccccc1)=C(/Sc1nc2ccccc2o1)c1ccccc1 8397293 MDFBKRDLKMQFSA-VHXPQNKSSA-N 471.582 5.587 0 40 JKAB CCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OCCOC)c(C)oc3c3ccccc23)cc1 8438979 JCPWYLXHHQBQKN-UHFFFAOYSA-N 467.543 5.061 0 40 JKAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2-c2ccccc2)cc1)N1CCCCC1 8440439 LXUKYJQZABPPSZ-RQZHXJHFSA-N 475.639 5.613 0 40 JKAB CCOc1cc(-c2nc(-c3ccc(-c4ccccc4)nc3OCC)no2)cc(OCC)c1OCC 8590383 MKEXRZKPTRKTSY-UHFFFAOYSA-N 475.545 6.060 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc54)sc3c2)c1 8673687 HEQAXTPBNXRPDK-UHFFFAOYSA-N 459.596 5.538 0 40 JKAB aggregator COc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(Cl)c(C)c4)C3)nc3ccccc32)cc1 8828290 QTDDZHFUZLIIPD-IBGZPJMESA-N 475.976 5.606 0 40 JKAB CCCCOc1cccc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)c1 8831995 DPZUEHJJZFHFIK-UHFFFAOYSA-N 458.558 7.058 0 40 JKAB COCc1cc(C)nc2sc3c(c12)N[C@H](C1CCCCC1)N(c1cccc(C(F)(F)F)c1)C3=O 8846808 KHSBTFGTXGMBMU-QFIPXVFZSA-N 489.563 6.749 0 40 JKAB CCCn1c(SCc2cccc(C(F)(F)F)c2)nc(-c2ccccc2)c1-c1ccccc1 8857049 AAPJPDGBQBCJHQ-UHFFFAOYSA-N 452.545 7.938 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nnc1-c1ccco1 8860753 BGTMWDWPLPWXNZ-HNNXBMFYSA-N 469.617 5.151 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@H](C)Oc3ccccc3F)o2)c(C)n1Cc1ccc(F)cc1 8861157 XNYYCXRXQLDHAB-KRWDZBQOSA-N 483.540 5.929 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1nc(-c2ccccc2)cs1 8897301 QHXCUNLYHOEKBW-CYBMUJFWSA-N 453.618 5.584 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2 8910163 XLFWOYDZSTVYRT-UHFFFAOYSA-N 492.000 5.115 0 40 JKAB COc1cc(C(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(Br)cc2)cc(OC)c1OC 9090658 WVOASOGWPGZKAE-OAQYLSRUSA-N 495.373 5.466 0 40 JKAB Oc1cc(OCc2cccc(Cl)c2)ccc1-c1n[nH]cc1Oc1ccccc1Br 9160240 ZPVVXUDSPVPMCB-UHFFFAOYSA-N 471.738 6.570 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(C(c3ccccc3)c3ccccc3)o2)cc1 9200002 DMIJKHUTYSCVCI-UHFFFAOYSA-N 473.554 5.157 0 40 JKAB COc1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 9281194 CYUVJUMRWHEBGI-REWPJTCUSA-N 469.766 6.353 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1-c1ccc(Cl)cc1 9307537 KFSZCAIIJUBISE-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c(C)c1 9308111 WBVYHYWWIABGLE-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(Cl)cc3)sc3ccccc3c2=O)cc1OC 9328018 XOSYPZOETWVNAC-UHFFFAOYSA-N 451.931 5.851 0 40 JKAB CCOc1ccccc1C(=O)N(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C1CCCCC1 9426404 PQZXAEZTQDWJDX-UHFFFAOYSA-N 465.550 5.128 0 40 JKAB COc1ccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccc(Br)cc2)cc1 9429858 DYCDUKRQHJPQIX-UHFFFAOYSA-N 450.288 5.483 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 9445769 QXCOFPCHDQCSHQ-UHFFFAOYSA-N 488.613 5.435 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)Nc2ccccc2)c1 9457218 ZAXCJROCHSACIZ-QFIPXVFZSA-N 496.489 5.593 0 40 JKAB CCn1c(S[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)nnc1-c1cccs1 9477706 WRSBIVCNKGPAQJ-NRFANRHFSA-N 462.600 5.701 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)c(Br)c1 9478378 QNBHUKIRIRUTKG-UHFFFAOYSA-N 453.362 5.223 0 40 JKAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12 9591653 QXRFYJMNIZDNAM-QGZVFWFLSA-N 459.517 6.506 0 40 JKAB Cc1sc2nc(CN3CCC(C)CC3)nc(N[C@H](c3ccccc3)c3nccn3C)c2c1C 9647474 AIMXCYYDCUVTQF-HSZRJFAPSA-N 460.651 5.475 0 40 JKAB Cc1cccc(-c2nnc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)o2)c1 9753645 SDRUHMBSKZKPIK-UHFFFAOYSA-N 451.621 6.086 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](Sc1nnc(-c2cccs2)n1C1CC1)c1ccccc1 9797391 UKKIGUHNDYJZRU-JOCHJYFZSA-N 476.627 6.212 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C)c(Cl)c2)c2ccccc23)c1 9829930 IAQBRDUWVDKVGZ-UHFFFAOYSA-N 477.977 5.433 0 40 JKAB Clc1ccc(-c2nnc(CSc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)o2)cc1 9875219 DETXXCWMWFHIRA-UHFFFAOYSA-N 473.389 5.517 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)c1cc(Cl)cc(Cl)c1 10300426 SOVVMOBCBDXCOB-UHFFFAOYSA-N 497.375 5.284 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1 10335379 LFENLPYRRLPQEA-UHFFFAOYSA-N 480.586 5.313 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1 12137627 ONBXAMHXDPCMSR-GUYCJALGSA-N 454.748 5.066 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc3noc(-c4ccc(Cl)cc4)c3c2)cc1 12292823 WWVMFGOZXLSJFS-POURPWNDSA-N 491.978 7.699 0 40 JKAB COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccc(F)c(Cl)c1 12371099 UTEZTYBRNJDSAW-VWNXMTODSA-N 480.923 5.236 0 40 JKAB biogenic,in-vitro C[C@H](Oc1cccc(Br)c1)c1nc(-c2ccc(OCc3cccc(F)c3)cc2)no1 12401967 KOSGOMLZSMWHIG-HNNXBMFYSA-N 469.310 6.357 0 40 JKAB NC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCCSc1nc2ccccc2s1 12531852 VCHXMDDSXWUNMW-UHFFFAOYSA-N 453.614 5.635 0 40 JKAB O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1C(=O)c1ccc(Cl)cc1 12582937 HJVUFLHTWSNZTR-UHFFFAOYSA-N 497.978 5.957 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)c(F)c2)c1 13025851 ITUXMPUFDKGKIA-XMMPIXPASA-N 450.510 5.183 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN(C)CC(=O)Nc1cccc(C)c1C 13059107 FXHCGBKWJWOEIX-UHFFFAOYSA-N 493.629 5.026 0 40 JKAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCC[C@@H](c3nc4ccccc4s3)C1)C2=O 13062135 BLDJLVGQWZBAAV-GDZHNBNXSA-N 468.667 5.350 0 40 JKAB COCCn1c(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1cccc(C)c1 13114944 SPNRYKXALBUPSO-HNNXBMFYSA-N 479.433 5.176 0 40 JKAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc3c(c1)oc1ccccc13)C2=O)c1ccccc1 13478026 OBFJQWZETAVIDF-UHFFFAOYSA-N 475.456 5.426 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13498470 ACPSKAJVYMJTAV-MHZLTWQESA-N 496.615 5.118 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499571 RETQJXOEBNHYDP-RUZDIDTESA-N 462.642 5.533 0 40 JKAB Cn1c(SCc2cccnc2)nnc1C1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1 13565091 SRCXSVOTKUEGRO-UHFFFAOYSA-N 484.629 5.640 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2Cl)n1-c1c(Cl)cccc1Cl 13584356 XUBMHOSLTDYDTD-PKNBQFBNSA-N 462.163 7.170 0 40 JKAB COc1ccc(-c2nc(/N=c3\cc(-c4cccs4)oc4ccccc34)sc2C)cc1OC 13728508 FUSIONRQPCIXKC-NLRVBDNBSA-N 460.580 6.843 0 40 JKAB CCOc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 13788396 FPSDNMWJSNNGOE-VJBWXMMDSA-N 483.351 5.443 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)ccc1OCc1cccc2ccccc12 13940087 AQSPCSWDEGCZJK-KRWDZBQOSA-N 482.605 6.517 0 40 JKAB COc1ccc(Cn2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)cc1 13960590 XGTCYSFVXLWDSR-UHFFFAOYSA-N 498.218 6.799 0 40 JKAB C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14186152 DSLGANBLZFYQJV-AWEZNQCLSA-N 464.971 5.399 0 40 JKAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccccc3)ccc21 14253343 HXOPBAOVPGCGAS-UHFFFAOYSA-N 489.000 5.141 0 40 JKAB COc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1-c1cc2ccccc2oc1=O 14278993 OXDZWBLXWRAVMU-CQSZACIVSA-N 484.335 6.181 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2Cl)c1C 14405554 UEAKXRRWAXVHKV-UHFFFAOYSA-N 459.377 6.111 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc(Cl)c1O 15008691 CMBXBIGUMRBGDI-YAXRCOADSA-N 468.314 5.063 0 40 JKAB COc1ccc2nc(Sc3ccc(Cl)cc3)c(/C=C3/N=C(c4ccccc4)OC3=O)cc2c1 15303872 GHLKTBLRDLXVJZ-HZHRSRAPSA-N 472.953 6.393 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4)cc3)S2)cc1 16161902 HPBVBJNAUDTMJC-GJFKPFFXSA-N 495.442 6.190 0 40 JKAB Cc1ccc2c(NC(=S)NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cccc2n1 16348821 UIOJWEPKGADEFT-JXMROGBWSA-N 482.392 6.636 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(-c2ccc(Cl)cc2)o1 16399423 RLPDSZFWQOCYRH-UHFFFAOYSA-N 474.929 5.930 0 40 JKAB CCOP(=O)(OCC)c1nc(Cc2ccc(Cl)cc2)oc1NCCc1ccc(OC)cc1 16750207 LMTOXPOXATYDBG-UHFFFAOYSA-N 478.913 5.473 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 16752939 JRKAGMNHFZCKME-RUZDIDTESA-N 496.579 5.007 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2-c2ccccc2)cc1 16789354 KASQTPCVKHBDAC-UHFFFAOYSA-N 472.614 6.009 0 40 JKAB Cc1cc(NC(=O)c2ccc3ccccc3c2)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17135726 ZOLKUVANLKJEJS-UHFFFAOYSA-N 489.539 5.038 0 40 JKAB Cc1cc(OCCn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)ccc1Cl 18190466 XUULNTKNKSSBFH-UHFFFAOYSA-N 460.677 6.190 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c(C)c1 19856824 CLNYEEOBNGBXLE-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 20238870 VHZQNWBRRILSMT-UHFFFAOYSA-N 462.467 6.949 0 40 JKAB CCCCCC(=O)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20347274 LAUHOFMRHUPHIE-UHFFFAOYSA-N 469.629 5.753 0 40 JKAB CCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(C(C)(C)C)cc3)nc2s1 20583278 SKYXXAGWORUEMF-UHFFFAOYSA-N 492.670 5.946 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)Nc1ccc2nn(-c3ccccc3)nc2c1 20609883 JRBBQVSIZIVIPL-NTCAYCPXSA-N 485.341 6.095 0 40 JKAB O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1cc2nc(C(F)F)cc(C(F)F)n2n1 22704071 NQTGXALNECCYGP-UHFFFAOYSA-N 468.414 5.255 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(Br)cc3)o2)cc1Cl 22712093 NYMXLHGQCLFZPE-PKNBQFBNSA-N 475.795 6.197 0 40 JKAB COC(=O)c1cccc(Cn2nc(-c3ccc(OC)c(OC)c3)cc2-c2ccc(OC)c(OC)c2)c1 22746384 AMDXMECDNZKYKZ-UHFFFAOYSA-N 488.540 5.086 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2s1 22751654 RWYRVZQISDMMSM-WEVVVXLNSA-N 493.441 5.868 0 40 JKAB CC(=O)c1ccccc1Oc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 25777951 VWTBIWVLNCOIGD-UHFFFAOYSA-N 451.573 5.247 0 40 JKAB CCN(C(=O)c1cc2cc(Br)cc(Br)c2oc1=O)C1CCCCC1 27529378 DOUHTEZIXPEONK-UHFFFAOYSA-N 457.162 5.113 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N(Cc1nc2n(n1)CCCCC2)c1ccc(Cl)cc1 28527540 CRKWRVDWWXRTAF-UHFFFAOYSA-N 464.784 6.203 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCCSCc1ccc(Br)s1 30513458 HCGBUFUANSFSQI-UHFFFAOYSA-N 464.454 5.035 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(N4CCOCC4)cc3)c2)cc1 30755203 NACZHNKOGMZUAF-UHFFFAOYSA-N 457.574 5.325 0 40 JKAB NC(=O)N[C@H](CC(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccccc1F 32794855 RNFYJAUZUBIQBN-NTKDMRAZSA-N 478.955 5.008 0 40 JKAB O=C(c1ccc(SCc2cscn2)cc1)N1CCC(c2nc3ccccc3s2)CC1 32902068 SIWRLWQLQXDAFN-UHFFFAOYSA-N 451.642 6.065 0 40 JKAB C[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2oc(-c3cc(F)ccc3Br)nc2c1 32916020 WYZDHHCCAPSIJF-CYBMUJFWSA-N 482.309 5.153 0 40 JKAB C[C@H](Oc1ccccc1)C(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1 33000419 YQRQBQWVVVKHIV-INIZCTEOSA-N 463.584 5.433 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1 33636287 QJHLXWAQMGZMQY-UHFFFAOYSA-N 493.972 5.056 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 34720478 FJYOQUOXASNAPW-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3o2)cc1Cl 35145158 WGQWLRFNFWGAGG-UHFFFAOYSA-N 489.871 6.577 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(c(-c3ccc(OC)cc3)nc3c(-c4ccc(Cl)cc4)cnn23)C1 35324699 SSSVJYMEKZSSMN-HXUWFJFHSA-N 460.021 7.266 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(Cl)c1C)C(c1ccccc1)=N2 35372834 OISRDOHZZUYBQO-UHFFFAOYSA-N 455.027 5.034 0 40 JKAB COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC(C)=O)ccc5[C@@H]4CC[C@@]3(C)[C@H]2OC(C)=O)cc1 36612207 XTWNDBCQIVBUMG-DQEJSTFXSA-N 474.597 6.102 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)CC2)cc1 36628177 OIXPIKOKOQBUSZ-UHFFFAOYSA-N 487.607 5.667 0 40 JKAB O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)[C@H]1CCCN(C(=O)c2ccoc2)C1 36811563 PFWRMRZKBOKEKR-LBPRGKRZSA-N 497.429 5.221 0 40 JKAB COc1cccc(NC(=O)Nc2ccc(Cn3cnc(-c4nc(-c5cccc(F)c5)no4)c3)cc2)c1 64859672 RBSKEFIAUYFCJZ-UHFFFAOYSA-N 484.491 5.440 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4ccccc4F)ncc3S2(=O)=O)cc1 67260164 QNUSVGRWYGWGHV-UHFFFAOYSA-N 477.586 5.592 0 40 JKAB COc1cccc2cc(C(=O)Nc3cccc(C)n3)/c(=N/c3cccc(OC(F)(F)F)c3)oc12 67295744 SAOHMXXYHQDRMA-FAJYDZGRSA-N 469.419 5.528 0 40 JKAB COc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccc(Cl)cc1 80339084 MMWRKBPOTJKSCP-UHFFFAOYSA-N 493.772 6.453 0 40 JKAB O=C(Nc1ccccc1)c1c(SCc2ccccc2)nc(-c2ccccc2)c2c1CCCC2 95117558 ATQLLWQVHQYKQU-UHFFFAOYSA-N 450.607 7.172 0 40 JKAB Cc1ccc2c(-c3cc4c(CN5CCN(c6ccccc6)CC5)cnc(C)c4o3)cc(=O)oc2c1 95477935 OHAMLNPHQDJFJH-UHFFFAOYSA-N 465.553 5.540 0 40 JKAB CNC(=S)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccccc1F 95945951 GRLURWWKZZWHOH-QFIPXVFZSA-N 490.991 5.643 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](c5ccccc5)C4)[C@H]3C2=O)c1 100394602 RBGSEQTVCUGZGY-XUAKBXRPSA-N 470.956 5.522 0 40 JKAB COc1cc(-c2cc(C(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c3ccccc3n2)cc(OC)c1OC 103012828 JVBCGXWWTSCWOO-OOSNJVJTSA-N 460.574 5.482 0 40 JKAB CC(C)c1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2 103083341 DUWKBIDEVBUGNM-JZJYNLBNSA-N 496.632 7.092 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1cccc(F)c1 104082653 UTCYFHTZJRINDC-AFJIDDCJSA-N 484.527 6.241 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OCC(C)C 106701499 AWOGRTXAQIYKQM-FBHDLOMBSA-N 480.413 6.663 0 40 JKAB CC(C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 106751231 RWZYCCJGQHYHRR-WQRHYEAKSA-N 479.339 5.315 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)c(C)c1 138903922 RREKOUCGHMGLFS-UHFFFAOYSA-N 479.363 6.621 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1ccccc1Cl 205705572 SMUVDFIOHQVNGE-CIAFOILYSA-N 489.977 5.306 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 223017227 UMFUJQHRUBWFFD-SFHVURJKSA-N 477.476 6.381 0 40 JKAB O=C(NCc1ccncc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223072290 XOTQANYLQOGMPJ-NDEPHWFRSA-N 498.026 5.234 0 40 JKAB CC[C@H](NC(=O)COc1ccc(C(C)(C)C)cc1Br)c1ccc2c(c1)CCCC2 223082206 IPOFMVZBHLWALG-QFIPXVFZSA-N 458.440 6.272 0 40 JKAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(CN2CCc3ccccc3C2)cc1 223098740 OKGDFIRXPQGLKI-UHFFFAOYSA-N 460.990 5.669 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 223316151 HMUPGTMGGFLRDX-NRFANRHFSA-N 459.373 5.079 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 223351196 NFIKWGBPHWKTKB-VWLOTQADSA-N 499.438 5.457 0 40 JKAB O=C(NCc1ccccn1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223435919 XGMHGHWZHKOJJB-MUUNZHRXSA-N 499.998 5.200 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)o1 223476970 AGPOZDWQUIMSEO-ZEQRLZLVSA-N 460.990 5.871 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 223909939 LDGYAJVHIHPHMU-DQEYMECFSA-N 472.639 6.069 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 224023781 CMRMFSSVNIKBPV-MHZLTWQESA-N 474.670 5.395 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1c1ccccc1 224176179 YJUMFHMIOKVXKO-GOTSBHOMSA-N 475.415 5.812 0 40 JKAB CC[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224176336 ZGMKENAWFYBGSH-MRXNPFEDSA-N 499.445 5.004 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccc(C(C)(C)C)cc1 224180921 ANTPGSDWWOVITD-UHFFFAOYSA-N 468.391 6.587 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)c1 224222380 QOZPOTMOSYADDU-JWQCQUIFSA-N 469.566 5.614 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)c1 224250881 KNCFIISZMRDFHL-RPBOFIJWSA-N 460.002 6.789 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224321803 RJFPLQCIIIRALX-SANMLTNESA-N 477.048 5.746 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224399052 QLSXVBLMSBUINR-UHFFFAOYSA-N 476.941 6.293 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 224411090 URUKXEWHWNTACJ-XZOQPEGZSA-N 482.005 6.795 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc2ccccc2c1Br 224731154 XIFNKIRIXBVBQZ-LJQANCHMSA-N 497.433 5.233 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 224756732 GOHOWFVOVWLEBH-IBGZPJMESA-N 471.439 5.085 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224779493 NXUQJSIUQZAJPB-LJAQVGFWSA-N 484.640 5.381 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224815034 FHUBUTLPOBZEGN-NDEPHWFRSA-N 488.603 5.212 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224839183 WMWPCXHFNOQNCX-MHZLTWQESA-N 493.047 5.500 0 40 JKAB Cc1cccc(C(C)C)c1N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)S(C)(=O)=O 224859487 QEJAHEUOEYQVCE-UHFFFAOYSA-N 482.621 5.196 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1cc(Cl)ccc1O 224876460 YXSDZSHLAJANOK-ZEQRLZLVSA-N 460.990 5.717 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1 224916665 RDNHSTNGSKTYIR-DQEYMECFSA-N 486.572 5.284 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)cc1OCC 224943062 RCYPLMWSVFJQCJ-URPBSQGJSA-N 462.546 5.034 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 224947664 BQEGHXNQIAPBPJ-MRXNPFEDSA-N 483.461 5.179 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(Cl)c2)cc1 224966759 KKYYWKILQXXKBL-JWQCQUIFSA-N 491.016 5.720 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224981506 RMDXIHDVMCKILP-MHZLTWQESA-N 492.660 5.532 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 225076297 CVABQPYRSPKEOU-KRWDZBQOSA-N 472.994 5.257 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 225189372 QUKIORPXEVRIHU-HSZRJFAPSA-N 477.045 5.828 0 40 JKAB COc1cc(CN2CCN(C(=S)Nc3ccc(Oc4ccccc4)cc3)CC2)cc(OC)c1OC 225223667 ONTUROCHXRTINM-UHFFFAOYSA-N 493.629 5.019 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 225315631 MPJMDNVFAOTRAL-IRXDYDNUSA-N 497.488 5.567 0 40 JKAB CC(C)CCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2ccccc2c1=O 225538230 JPZTUDSLRPHLHN-UHFFFAOYSA-N 474.508 5.804 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)/C(=C/c3cccs3)NC(=O)c3cccc(C)c3)ccc21 225692855 QFPLPWBHFZSGRM-BWAHOGKJSA-N 479.605 6.594 0 40 JKAB Cc1ccc([C@@H](NC(=S)Nc2ccc(CSc3ccccc3)cc2)c2ccccc2)c(C)c1 225768087 OXXPHZQAUQOPFH-NDEPHWFRSA-N 468.691 7.672 0 40 JKAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1cccc(OCc2ccccc2Cl)c1 225778796 PYRCCJYXGRUMCE-OAQYLSRUSA-N 464.949 5.080 0 40 JKAB CC(C)Oc1ccc(NC(=O)C(Cc2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12 225936281 HUBKYLRNPJJIGM-UHFFFAOYSA-N 485.627 7.795 0 40 JKAB Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981311 XEIGBQWGDNLFGX-QZTJIDSGSA-N 472.102 5.719 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(N4Cc5ccccc5C4)n3)CCCCC2)cc1 225991817 GVEPCJOMFMCSKG-UHFFFAOYSA-N 496.055 5.978 0 40 JKAB C[C@H]1C[C@@H](C)CN(CCC(=O)O[C@@H]2CC[C@@H]3[C@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)C1 253487986 UZYZRISMGTUDCJ-KBKGMNQPSA-N 457.699 5.878 0 40 JKAB O=C(O)c1ccc([C@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 257227222 FOEKUKDAIHYTOQ-OAQYLSRUSA-N 455.341 5.660 0 40 JKAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2ccc(OCCN3CCCC3)cc2)CC1 257231124 GFJHFBMFISWNOG-UHFFFAOYSA-N 493.475 5.528 0 40 JKAB Cc1cccc(C2(C(=O)N3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccccc3)CCOCC2)c1 257232686 GLYHBRHCKWEJJZ-WNJJXGMVSA-N 474.645 5.006 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3Cl)n2)cc1OC 408546344 HKHCHPASJIXAHZ-UHFFFAOYSA-N 483.899 5.564 0 40 JKAB CCOc1cc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)ccc1OC(C)C 408631439 JCPFCRINLSHVAY-JAIQZWGSSA-N 489.981 5.537 0 40 JKAB O=C(O)/C(=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12)Sc1nc2ccccc2o1 408635157 XKCBMWOVVYISAT-MYYYXRDXSA-N 487.964 7.431 0 40 JKAB O=C(Nc1ccc(Br)cc1F)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408636318 OEUVJHSJJBVWAE-UHFFFAOYSA-N 471.713 5.983 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3)cc2)c(C)c1 408706036 TZUGWACDBNQAMY-UHFFFAOYSA-N 472.994 5.555 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4cccc(F)c4)c(OC)c3)S2)cc1 408791252 XSGQNPRQYAFIFX-ARLGEPFESA-N 499.007 6.229 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3F)c(Br)c2)C(=O)N1c1ccccc1 408810174 JAUWQVXRLBSBQO-BKUYFWCQSA-N 484.346 6.408 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 408917769 AZMSBNIIYKAMQS-CAZKKTPXSA-N 488.292 6.106 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 408921645 BRGAYFXCECKHPW-UHFFFAOYSA-N 489.062 5.654 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(Br)cc2)C(=O)N1CCc1ccccc1 409005963 HNOBGQRTANQQPI-KQWNVCNZSA-N 494.410 6.307 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2CC(C)C)ccc1Br 409094813 ABMFSYSZNWBVLL-UHFFFAOYSA-N 473.440 5.327 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccccc2)cc1C 409100493 OBSJNTPFVIYQIN-UHFFFAOYSA-N 466.969 6.074 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1 409102641 ZDPGWRJYCDKSBS-UHFFFAOYSA-N 463.990 5.885 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409114162 CTQOSDKKESZUCO-ZPTXYVIGSA-N 452.554 6.022 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2cc(C)ccc2C(C)C)n1C 409159219 QIRVNCNXNVUNHN-UHFFFAOYSA-N 475.014 5.219 0 40 JKAB Cc1nc(S/C(=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)O)n[nH]1 409190134 LFACQGUZHUMRNG-MTJSOVHGSA-N 451.935 5.717 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 409208618 CXCYHPNEDZNNQU-RGVLZGJSSA-N 494.396 5.952 0 40 JKAB CCCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O 409212305 PRGSROIMFLKOEJ-MOSHPQCFSA-N 450.387 6.799 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1 409214290 XFPRGQSTUJNQRW-OEAKJJBVSA-N 465.958 6.559 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)c4ccccc4)C3=O)o2)cc1 409227681 ZSHPGBXBJRPJKV-HYARGMPZSA-N 461.495 5.043 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)o1 409240113 FPGIYKOFEHFRJF-RGVLZGJSSA-N 487.364 6.237 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)cc1 409258783 XQYJQZVRRGUGKK-NEEDUVGISA-N 450.626 7.578 0 40 JKAB CCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409265790 PFPDEAHGWOBVRE-SMCZIWJPSA-N 479.624 6.375 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc2cc(Cl)ccc2o1 409352527 WKJSWNVRWSAASW-UHFFFAOYSA-N 491.798 5.858 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O)N1CCc2ccccc2C1 409362986 HWEQUVPGKUXCIG-STZFKDTASA-N 476.579 5.052 0 40 JKAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2)cc1C 409378515 PMYSLYGQQHUGKA-CYBMUJFWSA-N 491.824 5.003 0 40 JKAB CC(C)(C)OC(=O)N1CCc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2C1 643550283 HWFNKKGBDWVJMJ-UHFFFAOYSA-N 484.959 5.885 0 40 JKAB Cc1ccccc1CN1CCN(c2ncccn2)CCCN(C(=O)CC(C)C)c2ccccc2C1 643563324 PRANLFWHDUZFMG-UHFFFAOYSA-N 471.649 5.077 0 40 JKAB CC(C)c1ccc(CN2CCOCCOc3ccc(C(C)C)cc3Cc3cccc(c3)C2)cc1 643565348 CXPJLLQJOOFGIR-UHFFFAOYSA-N 457.658 6.935 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccccc2OC)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581800 AOQZKUKUDCRHKV-SQHAQQRYSA-N 478.633 5.564 0 40 JKAB CCN1CCCCCCN(C(=O)CCC2CCCC2)[C@@H](C(C)C)COc2ccccc2C1=O 643585018 ZWCBEIFPGKTLIP-RUZDIDTESA-N 456.671 5.925 0 40 JKAB COc1ccc([C@@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccc(C)c(C)c2)cc1OC 720692 VQIPYJFQSMXXMS-JWQCQUIFSA-N 451.950 5.818 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 866890 TUSCLPVPTKFANV-DOTOQJQBSA-N 460.843 6.195 0 40 JKAB Cc1cc(-n2nc3ccccc3n2)c2oc(SCC(=O)c3ccc4ccccc4c3)nc2c1 1013299 KBBKQMHOAAKBIS-UHFFFAOYSA-N 450.523 5.998 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375425 VXGMSYKYSOKPEU-HSZRJFAPSA-N 476.650 5.462 0 40 JKAB Cc1ccc(NC(=O)Oc2ccc(C(C)(C)C)cc2)cc1NC(=O)Oc1ccc(C(C)(C)C)cc1 1739655 PPITWRKDRQBUPF-UHFFFAOYSA-N 474.601 7.812 0 40 JKAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)s1 1779614 WMBHQKKKQODTML-UHFFFAOYSA-N 479.008 5.022 0 40 JKAB COc1ccccc1NC(=O)c1sc2ncn(CCCOc3ccc(Cl)cc3)c(=O)c2c1C 1791509 GABGSTBBYBFDNR-UHFFFAOYSA-N 483.977 5.150 0 40 JKAB CCOc1ccc(Oc2c(C)oc3cc(OCc4c(F)c(F)c(F)c(F)c4F)ccc3c2=O)cc1 1799807 CSWOPSXABMOXRO-UHFFFAOYSA-N 492.396 6.567 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)c(C)c1 1846059 XSUCMBSGVWFDOR-UHFFFAOYSA-N 457.603 5.596 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O 1953916 DGVPBNZPZROXGR-UHFFFAOYSA-N 494.378 5.640 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc2c1CCCCCCCCCC2 2060391 NBPFFEXRHLXMSQ-UHFFFAOYSA-N 469.691 7.694 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(OCCC)cc1)N(C(C)=O)c1ccccc1-2 2104205 IZOCXQYEFUZHTP-VWLOTQADSA-N 478.618 6.054 0 40 JKAB COc1cccc(-c2nc(C(=O)NCc3ccc(Cl)cc3Cl)cc3c2[nH]c2ccccc23)c1 2113447 HLLKPKNCTNJRST-UHFFFAOYSA-N 476.363 6.629 0 40 JKAB biogenic Cc1cc(OC(=O)[C@@H](CSCc2ccccc2)NC(=O)OC(C)(C)C)c2c(C)cc(=O)oc2c1 2161230 RBDWPMHFKLPBHS-LJQANCHMSA-N 483.586 5.142 0 40 JKAB biogenic COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)cc1 2203146 LBNPCTRLPQOWMV-UHFFFAOYSA-N 488.613 5.511 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 2207011 KCEQTRNXSFUHAT-DEOSSOPVSA-N 482.561 6.168 0 40 JKAB O=C(O)c1ccc(Cl)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 2240562 KDRUERVLJQMQQW-UHFFFAOYSA-N 489.340 5.179 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@H](c2cccs2)N1c1ccc(Oc2ccc(Cl)cc2)cc1 2298758 KGZJJAOMNWJGEI-AREMUKBSSA-N 473.985 7.122 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3cccc(C(F)(F)F)c3)cc12 2320402 GUZIWCRXBILPFI-UHFFFAOYSA-N 470.443 6.883 0 40 JKAB biogenic Cc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 2326756 YZWZLYFIYBYZIN-OAQYLSRUSA-N 458.926 6.114 0 40 JKAB COc1ccc(OC)c([C@H](Nc2ccccc2)[P@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)c1 2398465 PWAITVJOGPNWHN-QRRWFCJLSA-N 482.561 6.157 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C(F)(F)F)nnc1-c1ccc(OC)cc1 2429564 INYALYAJAAARAH-UHFFFAOYSA-N 470.904 5.377 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1 2452969 UZKVURUGFDJPIP-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F 2645331 XWTROZHJSRWINU-UHFFFAOYSA-N 455.782 6.096 0 40 JKAB CCOc1ccc(S(=O)(=O)c2cn(Cc3ccc(Cl)cc3)c3ccc(OCC)cc3c2=O)cc1 2687965 CMONPXLLGMXPQY-UHFFFAOYSA-N 498.000 5.333 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3ccc(I)cc3)c3ccccc3n2)cc1 2741421 BPMWHRKWWTYQGF-UHFFFAOYSA-N 478.333 6.321 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c2C(=O)OC)C1 2752358 VVJQVBFXKSIDFR-INIZCTEOSA-N 474.582 6.419 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C(=O)OC)C1 2759793 ILSVGQXMXMLTNY-HNNXBMFYSA-N 453.560 5.435 0 40 JKAB FC(F)(F)[C@H]1C[C@@H](c2ccc(Cl)cc2)Nc2cc(-c3nnc(S)n3Cc3ccco3)nn21 2791155 SXELDPONTBUXMK-GOEBONIOSA-N 480.903 5.385 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3011194 QUBKKQXPUFMNSH-KSSFIOAISA-N 464.831 5.178 0 40 JKAB O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1 3065892 RXALPQWBTGPDGS-UHFFFAOYSA-N 488.521 5.230 0 40 JKAB CCCCOc1ccc([C@H](CC(=O)c2ccccc2)Nc2ccc(I)cc2)cc1 3162256 ZIEOIHHUKFGLTI-DEOSSOPVSA-N 499.392 6.896 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)N[C@@H](C)c4ccccc4)c4ccccc4n3)ccc2c1 3220056 SINDEPOKQWEBBC-FQEVSTJZSA-N 490.559 6.098 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)cc2)c(C)c1 3256340 LXDZRSLWXNQQBT-UHFFFAOYSA-N 459.586 6.284 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(Cc2ccc3c(c2)OCO3)c1C 3257012 YEDBFHZVUWPYHD-UHFFFAOYSA-N 492.380 6.112 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(O)cc3O)nc3sc(C)c(C)c3c2=O)c(C)c1 3312190 BRQJPJURPDKAHU-UHFFFAOYSA-N 466.584 5.067 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c1 3326806 MOSNRIRYLIAIFZ-GOSISDBHSA-N 469.541 5.614 0 40 JKAB Cc1ccc(Nc2nnc(SCc3cc(F)cc4c3O[C@@H](c3ccccc3)OC4)s2)c(C)c1 3426327 WFNZLGAUZBYEME-QHCPKHFHSA-N 479.602 6.938 0 40 JKAB COc1ccc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C(C)C)cc1 3426558 MKIDIXNEKCFTJQ-UHFFFAOYSA-N 465.600 5.445 0 40 JKAB Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(Sc2nc3ccccc3s2)n1 3772089 QCDAQZLAPGBLDT-UHFFFAOYSA-N 456.600 6.737 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 4018824 HVAKYCKRURBOMM-GKWNLDQDSA-N 450.530 5.304 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)NC4CCCCC4)c(N)c23)cc1 6157155 LDNJQPUWQMBFBT-UHFFFAOYSA-N 457.599 6.284 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2-c2ccccc2)cc1Cl 6280524 KECKFORZWCBQGQ-UHFFFAOYSA-N 498.439 6.225 0 40 JKAB C[C@H](O)c1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 8444533 YOAVPYJRALZHHX-PSOPSSQASA-N 470.904 5.564 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1 8614313 NXANBEPQUBAHOI-UHFFFAOYSA-N 461.572 5.271 0 40 JKAB O=C(O)CCC(=O)N1N=C(c2cccs2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 8686191 FAMKTXRFSGOAAK-QFIPXVFZSA-N 470.554 5.143 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12)c1ccc(Cl)cc1Cl 8722177 LZTSVQSYBCDWKK-UHFFFAOYSA-N 470.739 6.902 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc2ccccc2c1 8782963 VKDZZHFSHYXXRF-HHHXNRCGSA-N 475.466 5.866 0 40 JKAB Cc1cc2oc3c(c2cc1NS(=O)(=O)c1ccc(Br)cc1)C(=O)CC(C)(C)C3 8870345 VDQIHVZSSRUKCN-UHFFFAOYSA-N 462.365 5.460 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4oc(-c5ccc(C(C)C)cc5)nc4c3)o2)cc1Cl 8903002 VKQDYXGYXGCYAG-NTCAYCPXSA-N 496.994 8.492 0 40 JKAB CCCCN1C(=O)[C@](O)(CC(=O)c2c(C)c(C)cc(C)c2C)c2cc(Br)ccc21 8920451 AEBKTTOFUAJRKP-DEOSSOPVSA-N 458.396 5.290 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(-c3ccccc3F)n2C2CC2)cs1)c1ccccc1F 8939031 WNFXUKWJTONALJ-UHFFFAOYSA-N 483.569 5.992 0 40 JKAB O=C(CCc1ccccc1)Nc1nnc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)s1 9014115 ZZIZCOPHCPGWDH-UHFFFAOYSA-N 474.611 5.092 0 40 JKAB CC(=O)N(CC[C@]1(c2ccc(C)cc2)CCO[C@@H](C(C)C)C1)Cc1ccc(OC(C)C)cc1 9033790 QIZGCKNXFZPTNC-WDYNHAJCSA-N 451.651 6.294 0 40 JKAB biogenic O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccccc1C(=O)O 9064754 BSRPNTCLKINCPH-JXMROGBWSA-N 461.326 5.478 0 40 JKAB Cc1ccccc1OCC(=O)NC(=S)Nc1cc(C)c(O)c(-c2nc3ccccc3s2)c1 9064889 ZFDBFNGUESGAKO-UHFFFAOYSA-N 463.584 5.178 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)c3nnc(-c4ccc(F)cc4)o3)nnc2N2CCCC2)cc1 9117963 DJWGOUXYBSHEQQ-MRXNPFEDSA-N 450.543 5.218 0 40 JKAB O=C1COc2ccc(C(=O)CSc3nnc(-c4ccccc4Cl)n3-c3ccccc3F)cc2N1 9127171 XULDWRBVGYBAEX-UHFFFAOYSA-N 494.935 5.033 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C1=O)Nc1ccccc1 9128760 WTKUSGWKLLEOFX-YZSQISJMSA-N 494.572 6.094 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4c(F)cccc4Cl)cc3O)n[nH]c2C)cc1OC 9158434 CGOREMWJQJPMSF-UHFFFAOYSA-N 468.912 6.146 0 40 JKAB CCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCc1ccccc1 9186338 QCOLDMQQDOVKRQ-UHFFFAOYSA-N 468.351 5.209 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)c3ccc(Cc4ccccc4)cc3)o2)cc(OCC)c1OCC 9274819 UVNOFRSPYLJWHY-UHFFFAOYSA-N 487.556 5.776 0 40 JKAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@H](c1ccc(C(C)(C)C)cc1)N(Cc1cccnc1)C3=O 9293765 PRYHFULLKVLFKL-DEOSSOPVSA-N 452.554 5.848 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccccc1 9295170 AEAOYBQULGUKKS-PKTZIBPZSA-N 492.004 5.217 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2cccc(C)c2)cc1 9307991 CMDCHFKFISXIFB-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nc(C3CC3)n(-c3ccccc3)n2)cs1 9464377 ILQZUUZNFDRLQU-UHFFFAOYSA-N 461.616 5.887 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)c2ccccc2)cc1 9469247 SDWORJRTUTVJAJ-CYFREDJKSA-N 489.620 5.810 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1-c1ccccc1 9497343 PXASBMBPMGWEKS-UHFFFAOYSA-N 458.587 5.583 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c2ccccc2S1 9497531 MDYVSWPHFCITBC-KRWDZBQOSA-N 450.633 5.213 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1 9540156 ZPLWBSAECJNZCB-QHCPKHFHSA-N 476.573 5.049 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccc(Br)cc1F 9540221 ROQYRRYBVIKEFA-UHFFFAOYSA-N 498.377 5.077 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](C(C)C)n2nc(SCc3ccccc3C)nc2N1 9608529 DPUODQZSEDCZRE-NRFANRHFSA-N 468.026 6.068 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)c1C 9613369 PRDJIHHJVHGRTE-UHFFFAOYSA-N 497.523 5.110 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(-c4nc5ccccc5s4)s3)n2)c1 9640045 NBWINAMEIBFYMS-UHFFFAOYSA-N 479.608 6.418 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)c3nnc(-c4ccccc4)o3)n2C2CCCCC2)cc1 9646323 OFYRZQHGTZWKLE-KRWDZBQOSA-N 461.591 6.362 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)[nH]c1-c1ccccc1)Nc1ccc2c(c1)OCCO2 9674213 SMUVAISDNUFHLR-UHFFFAOYSA-N 461.518 5.385 0 40 JKAB O=C(Nc1ccccc1)N1CCC[C@H](C(=O)N2CCc3sccc3[C@H]2c2cccs2)C1 9683475 GJQZOPIRWKCZEJ-JTSKRJEESA-N 451.617 5.228 0 40 JKAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1 9725275 PXJLUBUQRZTBRV-UHFFFAOYSA-N 483.977 5.278 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)CCc1ccco1)Nc1ccc(Cl)c(C(F)(F)F)c1 9883371 DGGNTVPLWHWNCF-UHFFFAOYSA-N 454.832 5.145 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12)Nc1ccccc1 9934485 DODOWGMURLVTGP-LJAQVGFWSA-N 457.533 6.019 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C(C)C)nc3ccccc3c2=O)cc1 9962114 KEROAGNNOJQABT-UHFFFAOYSA-N 473.598 5.557 0 40 JKAB COc1ccc(NCc2cc3ccc(C)cc3n(CC(=O)Nc3cc(C)ccc3C)c2=O)cc1OC 10273895 LIYKVPCVDYGTTN-UHFFFAOYSA-N 485.584 5.195 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(C)c(C)n(Cc3ccccc3)c2NC(=O)c2ccccc2F)cc1C 11692094 RVMVNFUFQIUFAC-UHFFFAOYSA-N 490.600 5.994 0 40 JKAB Cc1ccc2c(c1)[C@@]1(Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN31)C(=O)N2 12124526 WKXHPIGRWUIXME-ZJSXRUAMSA-N 460.331 5.106 0 40 JKAB CC(=O)Oc1ccc([C@@]23CCC[C@@H]2C2(CCCC2)c2ccc(OC(C)=O)c(C)c2O3)c(O)c1C 12372433 XGPOIZRGNMZKFT-YWEHKCAJSA-N 464.558 5.759 0 40 JKAB Cc1ccccc1CCN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccn1 12477382 HYRBJPJSFJPJTE-MHZLTWQESA-N 475.658 5.256 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2F)cc1 12478544 YAKCVZGWHQOROW-XMMPIXPASA-N 450.510 5.264 0 40 JKAB Cc1cccc(N(C(=O)Cc2ccsc2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 12482832 GGTMLSTZQRIXSZ-AREMUKBSSA-N 464.606 5.962 0 40 JKAB O=C(CSc1nnc(Nc2ccc(SC(F)F)cc2)s1)Nc1ccc(Cl)cc1F 12540556 ZWFMINHNHRMZTN-UHFFFAOYSA-N 476.958 6.120 0 40 JKAB O=C1Nc2ccccc2/C1=C/c1ccc(OCc2ccc(I)cc2)c(Cl)c1 12628315 YQJNXWWSDAIESY-WQRHYEAKSA-N 487.724 6.016 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c(C)n1Cc1ccco1 12637138 NZJJLHYAVCFPOI-UHFFFAOYSA-N 486.572 6.108 0 40 JKAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 12683489 HOMUFPSPCDKGDD-UHFFFAOYSA-N 463.584 5.196 0 40 JKAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1cccc(C(F)(F)F)c1 12785521 BXDDZNQAKVKPBS-UHFFFAOYSA-N 452.476 5.425 0 40 JKAB CCOC(=O)CC(=O)C[C@H](O)/C=C/c1c(C(C)C)nc(-c2ccccc2)n1-c1ccc(F)cc1 12957897 DAKSKMZHQSLQEF-JXVRESAISA-N 464.537 5.088 0 40 JKAB Cc1noc(CSc2ccccc2C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)n1 12982110 KJHHKDSTSMXEIN-UHFFFAOYSA-N 462.600 5.925 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCc1ncc(-c2ccc(Cl)cc2)o1 13001647 IJPCJTNJLXIHNA-UHFFFAOYSA-N 466.752 5.332 0 40 JKAB O=C(CSCc1csc(-c2ccco2)n1)Nc1ccc(Br)cc1Br 13012188 RYNXDOCZDAPZCG-UHFFFAOYSA-N 488.226 5.800 0 40 JKAB CCc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1 13026460 GPTRYBQYWDGCKN-AREMUKBSSA-N 476.573 5.306 0 40 JKAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c(C)c1 13030173 PIRRNCSMFMVDEM-MUUNZHRXSA-N 499.590 5.021 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2c[nH]c3ccccc23)nc2cc(Cl)ccc2c1=O 13129004 BWBZRQXSPUHZTL-UHFFFAOYSA-N 459.958 5.804 0 40 JKAB O=C(c1sccc1-c1ccccc1)N1CCN(C(=O)c2sccc2-c2ccccc2)CC1 13129167 DUTAUJKHJISIPG-UHFFFAOYSA-N 458.608 5.742 0 40 JKAB O=C(c1cccc(C(=O)N(c2ccccn2)c2ccccn2)c1)N(c1ccccn1)c1ccccn1 13282905 JKWZRURULWTJIV-UHFFFAOYSA-N 472.508 5.224 0 40 JKAB CC(C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)N(C1CCCCC1)C1CCCCC1 13303933 FFJLPIBXMVNJJM-SANMLTNESA-N 493.648 5.780 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500096 DEYLNVKHYQZBOH-QFIPXVFZSA-N 450.631 5.254 0 40 JKAB Nc1c(C(=O)Nc2ccc(Oc3ccccc3)cc2)sc2nc3cc4c(cc3cc12)CCC4 13564166 WQYNPHUSVYUTIF-UHFFFAOYSA-N 451.551 6.565 0 40 JKAB Cc1onc(-c2ccccc2)c1C(=O)N(C(=O)c1c(-c2ccccc2)noc1C)c1ccccn1 13944189 HBWXKRNSFUOBSI-UHFFFAOYSA-N 464.481 5.496 0 40 JKAB CSc1ccccc1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 14135406 SLXHLIXUGXUGDU-UHFFFAOYSA-N 495.453 5.545 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1Cl 14275806 GTETTYCMCNOEES-UHFFFAOYSA-N 494.020 5.641 0 40 JKAB COc1c(C(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cc2ccccc2c1Br 14291072 IFULUWWTDMWZCH-UHFFFAOYSA-N 488.813 5.268 0 40 JKAB CCn1c(SC[C@H](O)c2ccccc2)nnc1-c1cc(-c2ccccc2)nc2ccccc12 14788819 SMKSDWGTQCQNRJ-VWLOTQADSA-N 452.583 6.006 0 40 JKAB O=C1C[C@@H](c2ccc(OCCc3ccccc3)cc2)c2sc(C(=O)O)c(-c3ccccc3)c2N1 15084781 TVNYBMSXLXWITL-QFIPXVFZSA-N 469.562 6.209 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(C(C)(C)C)cc2)on1 15673709 ZWCORVDXDRJVLC-ZEQRLZLVSA-N 459.634 5.456 0 40 JKAB biogenic,in-vitro COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ncc(Cc3cccc(C(F)(F)F)c3)s1)=C2 15838688 KXPRIAOJPWREDT-UHFFFAOYSA-N 492.906 6.343 0 40 JKAB CCc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)CC1=O 16044298 DWUCIYHUVLWZTR-LJQANCHMSA-N 492.959 5.230 0 40 JKAB Cc1ccc(-c2sc(NC(=O)C(c3ccccc3)c3ccccc3)nc2-c2ccccc2)cc1C 16312631 WVJJATRLQDTFKY-UHFFFAOYSA-N 474.629 7.865 0 40 JKAB Cc1cccc2c(=O)n(CCC(=O)Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)cnc12 16469580 VFDQQEIZGHIAOW-UHFFFAOYSA-N 494.473 5.005 0 40 JKAB CC(C)c1ccc(CN(C(=O)c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc2)cc1 16575867 HIVKJBTYKWDGNM-UHFFFAOYSA-N 462.618 7.934 0 40 JKAB C[C@H](NCc1cc(Br)ccc1OCc1ccccc1)C12CC3CC(CC(C3)C1)C2 16576150 YOHGDFIQDCZVFO-FJDLLSKQSA-N 454.452 6.723 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC 16737132 NGNIOQMFFDHPJM-VWLOTQADSA-N 470.525 5.434 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCc1ccc(F)cc1 16742509 JNYLUIXDFDXFOY-UHFFFAOYSA-N 454.438 6.137 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccsc1-c1nc(-c2cccc(Br)c2)no1 16846945 ZICYHRLWLCNYPL-UHFFFAOYSA-N 494.367 5.192 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1NCCC1=CCCCC1)c1cc(Cl)ccc1Cl 17207462 YNFLOZFGJMCZFX-UHFFFAOYSA-N 477.417 6.040 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1Cl)c1cccs1 17209173 JZXAZGFNPRMQHF-UHFFFAOYSA-N 451.360 5.543 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 19829003 YFWUNCLEWHEQEZ-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB COc1ccccc1OCc1nnc(SCc2nnc(-c3ccc(C(C)(C)C)cc3)o2)o1 19928533 WQMYSNXBRKKVKW-UHFFFAOYSA-N 452.536 5.297 0 40 JKAB CC(C)OC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1 20195594 JKPNAPOEVMQNKX-UHFFFAOYSA-N 465.362 5.075 0 40 JKAB Cc1ccc(SCCNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20235302 NNDQSVKVQFGORY-UHFFFAOYSA-N 496.698 5.531 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)c(C)c1 20895033 KULAQWLHOKZNSU-UHFFFAOYSA-N 465.575 6.035 0 40 JKAB O=C(CSc1nnc2sc3ccccc3n12)N(Cc1cccs1)c1ccc2c(c1)OCCO2 21258020 BZVZTKMTCRWZDH-UHFFFAOYSA-N 494.623 5.102 0 40 JKAB CC(C)n1cnc2nc(CSc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)cc(=O)n21 21801042 DERVTXWQMFSOKY-UHFFFAOYSA-N 486.960 5.201 0 40 JKAB CCOc1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22278017 NTIFEEUQNOZJRJ-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 22428291 UYUNFAGEGBMUGY-RUZDIDTESA-N 450.604 5.273 0 40 JKAB Cc1ccc(-c2nn(Cc3c(F)cccc3Cl)c(-c3ccc(C)c(C)c3)c2Cl)cc1C 22535175 PQUSGMNFDVTMMV-UHFFFAOYSA-N 453.388 7.945 0 40 JKAB O=C(NC(=S)Nc1cccc2c(O)cccc12)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 22563852 CIAAFSSORLUEBZ-UHFFFAOYSA-N 457.338 6.239 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4ccc(Br)cc4)cc3)nc2c1 22715788 LIDRPSHPCSSMDC-INIZCTEOSA-N 479.374 6.788 0 40 JKAB COc1ccc(NC(=O)COc2ccc(C(C)C)cc2)cc1S(=O)(=O)Nc1ccccc1Cl 22895454 VKOXDKTUYCTVCA-UHFFFAOYSA-N 488.993 5.290 0 40 JKAB NC(=O)CCCCCn1c(SCc2ccc(Cl)cc2Cl)nc2ccccc2c1=O 24045702 QPVGWZSNTPELLF-UHFFFAOYSA-N 450.391 5.041 0 40 JKAB O=C([C@@H]1Cc2cc(Cl)ccc2O1)N(Cc1ccccc1)c1nnc(SC(F)F)s1 24766008 RMLQBPCMRIIQIZ-HNNXBMFYSA-N 453.923 5.043 0 40 JKAB Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)c1ccccc1Br 28228841 JDSMWCSYTGAUEF-UHFFFAOYSA-N 468.273 5.570 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3Cl)sc2c1 33000629 KAIARWYTPFYKCW-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1 33025891 KGNRUKNMCIHUSG-UHFFFAOYSA-N 465.962 5.291 0 40 JKAB Cc1ccc(Sc2ccc(N3CCC(C(=O)N4CCC(Cc5ccccc5)CC4)CC3)nn2)cc1 35399593 PWPIXIUMLLWQBR-UHFFFAOYSA-N 486.685 5.634 0 40 JKAB FC(F)Oc1ccc(/C=C2/CCCC3=C2N=C2N=CNN2[C@H]3c2ccc(OC(F)F)cc2)cc1 38181328 BLHWFBFPZNZLER-JQFUVSSDSA-N 472.442 5.670 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1c(C)c(Br)c(N)c(Br)c1C 45890562 QCPJURVBKVRTGW-UHFFFAOYSA-N 478.184 5.825 0 40 JKAB CCCCOc1ccc2oc(C)c(C(=O)Nc3nnc(SCc4ccc(C)cc4)s3)c2c1 46086585 ZUUUCQXVFWZDHY-UHFFFAOYSA-N 467.616 6.625 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)c(C)c1 57428530 VOBGDMQREKPDAP-UHFFFAOYSA-N 463.628 5.666 0 40 JKAB CC(C)c1cc(C(=O)N2CCCC[C@@H]2C(=O)Nc2cc(Cl)ccc2Cl)nn1C(C)(C)C 58329669 BCFHKXOOLOZDNY-LJQANCHMSA-N 465.425 5.702 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)o2)c1 59179654 SKTLTHBYVISGMW-UHFFFAOYSA-N 483.590 5.378 0 40 JKAB O=C(CC(=O)Nc1ccc(Br)cc1Cl)Nc1ccc(Br)cc1Cl 62701849 SAVYJZAIQVANNC-UHFFFAOYSA-N 480.971 5.486 0 40 JKAB CCOc1ccccc1NC(=O)Nc1ccc(Cn2cnc(-c3nc(-c4cccc(C)c4)no3)c2)cc1 64859844 UDVSCQKKTAAUAE-UHFFFAOYSA-N 494.555 6.000 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985601 VWMWIHJOFVJRMN-VWLOTQADSA-N 492.641 5.450 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccsc2c1=O 67694731 KLJXSAWICRKLAJ-UHFFFAOYSA-N 475.945 5.661 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3ccccc3)C[C@H]2c2cccc(Br)c2)cc1 89638850 GDQLVPPIXQNCFB-QFIPXVFZSA-N 455.377 5.298 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)N2c4ccccc4C=C[C@H]32)cc1 100821528 BKWVHPVCOJWRHQ-HPQIJTKRSA-N 492.575 5.138 0 40 JKAB CC(C)[C@]12CC[C@@](C)(O1)[C@H](Oc1cccc(Cl)c1CNS(=O)(=O)c1ccc(F)cc1)C2 100941355 RQDFPMJEAUJJQG-DNVJHFABSA-N 467.990 5.073 0 40 JKAB COc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccc(F)cc4)nn32)cc1 101019249 KPVZBDVAAMNUQA-OMHSXHNCSA-N 467.504 5.134 0 40 JKAB CSc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 103187976 HAJUGEUHVOQGPR-YPAWHYETSA-N 484.499 5.478 0 40 JKAB C[C@]12CC[C@@H]3c4ccc(OCc5c(F)c(F)c(F)c(F)c5F)cc4CC[C@@H]3[C@H]1CCC2=O 105366287 YICMAVKYWQMGFT-DWJUFWINSA-N 450.447 6.386 0 40 JKAB biogenic Cc1ccc(C(=O)[C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 106937205 BPONIWPOZOTVEY-RDGATRHJSA-N 451.353 6.363 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cccc(Cl)c2C)cc1OCC 108077150 KYXUVVWWWCYWIP-UHFFFAOYSA-N 473.738 5.693 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@@H]2[C@@H](C)C2=NC[C@@H](C)CC2)C1 118928757 AVFPEFZPKZCVMP-RMQSOBIYSA-N 499.736 6.626 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)c1 139078276 YYEKJAZKQZATIZ-UHFFFAOYSA-N 460.530 5.305 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12 222627470 NJIPWKQLALGTJO-UHFFFAOYSA-N 450.925 7.600 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222737331 QZXAWEICIKRFEI-NDEPHWFRSA-N 490.619 5.234 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 222928345 ARLXMOBPHLIRFU-UHFFFAOYSA-N 457.979 5.678 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 223018692 VNQUJEYAZPBEGZ-HNNXBMFYSA-N 469.840 5.911 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 223317837 NXZZBADDHVAUQV-GOSISDBHSA-N 487.427 5.859 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1Cl 223336692 FTVLFSLYZBSDPH-FGZHOGPDSA-N 452.942 5.431 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 223346485 VMOVOJACDDGNFL-FQEVSTJZSA-N 495.845 5.203 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 223537937 PQQVVIFQIQNSRX-OAQYLSRUSA-N 465.421 5.403 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223970223 KZJGKBAUZRXURD-GOSISDBHSA-N 475.460 5.965 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 223978982 SIUSJPILTNVQNB-NDEPHWFRSA-N 488.697 5.703 0 40 JKAB Cc1c(Cl)cnc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)c1Br 224016162 VKNYPHOIFXYCPJ-UHFFFAOYSA-N 489.266 5.494 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 224103126 ZNBNSIROSVYPRK-PMERELPUSA-N 484.684 6.217 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 224246884 JVXANPJGZWOINK-INIZCTEOSA-N 485.452 5.555 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)c1 224248470 CMIYQARZTBQEPX-RPWUZVMVSA-N 455.539 5.525 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224255513 ZIXBKTIRTGKSEJ-SANMLTNESA-N 493.047 5.582 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 224350752 VMPUZSFXSSHWGP-CLJLJLNGSA-N 483.593 6.088 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 224375844 UYLQBPYUVOJIQR-CLJLJLNGSA-N 456.590 6.312 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224458210 ZQCATVIJXLQRKT-SANMLTNESA-N 460.593 5.231 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2OC)cc1 224577290 BHNKEHCRLUJYBI-DQEYMECFSA-N 456.571 5.067 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)cc1 224613597 DZIRCTZOPFXCLL-DQEYMECFSA-N 456.571 5.154 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 224641028 MNQRVSBRPXNKOK-HSZRJFAPSA-N 461.433 5.445 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224657601 VTPHOWVPKPOVBI-GDLZYMKVSA-N 470.657 6.097 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 224776006 NFKFMIQITAFFHF-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224816885 OCCOSMRIXGGQDQ-NDEPHWFRSA-N 472.604 5.376 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)ccc1F 224912108 QLLIHRDNZWAQJK-DQEYMECFSA-N 477.992 6.928 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccc(OC)cc3)ccc21 224918816 UCIGDUWLKZCTFT-BWAHOGKJSA-N 495.604 6.294 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)c(Cl)c1 225066488 UZQMNZOLLWMKTB-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB Cc1ccsc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)C)c(Cl)c1 225120706 UYSIBJKTQDRYOU-WOJBJXKFSA-N 471.051 5.877 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccccc1 225342481 IEIRCNCPHQEDJW-WDYNHAJCSA-N 496.680 6.513 0 40 JKAB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2c(-c3ccccc3)c[nH]c2c1=O 225541405 UXDNQHLQUTXPSI-UHFFFAOYSA-N 492.910 5.332 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Cl)s1 225541632 GXGVMTGRKWAQLH-FCHUYYIVSA-N 471.051 5.360 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCCC2)cc1)C1(c2ccccc2Cl)CCCCC1 225554418 SZKUSEBNQKFHCR-UHFFFAOYSA-N 469.069 6.826 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(Cl)cccc1Cl 225595602 NKXJSFVNVYFSKF-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB O=C(c1ccc(NC(=S)NCCCSCc2ccc(Cl)cc2)cc1)N1CCCCC1 225610763 GPWFWWFPYUAHBQ-UHFFFAOYSA-N 462.084 5.576 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 225720954 JQHIHUMYGCJYHM-JTSKRJEESA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 225747828 XMAQFUSUBVERHB-HTAPYJJXSA-N 479.448 5.711 0 40 JKAB CCOc1ccc([C@H](C)NC(=S)Nc2ccc(Br)c(Cl)c2)cc1OCC 225750627 WQHQKRQYGQOFQI-LBPRGKRZSA-N 457.821 5.948 0 40 JKAB CC1CCN(c2cc(N3CCCCCC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)CC1 225960300 DRDAVCFYUJBFAY-HXUWFJFHSA-N 452.672 5.141 0 40 JKAB O=C(c1ccnc(Cc2ccccc2)c1)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257219524 DHCBLQCGKHBRBD-HSZRJFAPSA-N 455.533 5.410 0 40 JKAB Cc1ccc(Oc2cccc([C@@H]3CCCN(C(=O)c4cccc(Cn5ccnc5)c4)C3)n2)cc1 257230310 GBRPXIRCHYWTAK-XMMPIXPASA-N 452.558 5.447 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccc(F)cc2)cc1 260928683 KLQREBQWNDFSGC-OAQYLSRUSA-N 498.620 5.222 0 40 JKAB COc1ccc(NC(=O)COc2ccc(CNc3ccc(Cl)cc3)cc2Br)cc1 408554203 CGWURUQKQWFRST-UHFFFAOYSA-N 475.770 5.741 0 40 JKAB COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1 408554921 GHMRPDSCGZKNJO-HSZRJFAPSA-N 460.382 6.360 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1ccc(Cl)cc1Cl 408557296 GJQSBCJKUPKGHM-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB CCCc1s/c(=N\C(=O)c2cccc(Cl)c2)n(CC)c1-c1ccc(Cl)c(Cl)c1 408560867 FIUGYDHKXQBMOI-DAFNUICNSA-N 453.822 6.890 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)COc3ccc(C4SCCS4)cc3)cc2)cc1 408569512 OILJTBWDPRYKFC-UHFFFAOYSA-N 453.585 5.984 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)Cc2ccccc2)cc1C 408586226 LZPQMIJBSZBOHT-UHFFFAOYSA-N 480.630 5.265 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(c3cccc4ccccc34)S(C)(=O)=O)ccc21 408615894 UGMQFDDDRMSRKW-UHFFFAOYSA-N 471.582 5.372 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2ccc(C)c(Cl)c2)cc1 408625510 VKJLCYCHUMECON-UHFFFAOYSA-N 487.021 5.578 0 40 JKAB CCc1nnc(S/C(=C\c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)O)o1 408630564 BUUJPGFOJUVVFH-YVLHZVERSA-N 451.331 5.736 0 40 JKAB O=C(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408636487 RBCDGCINEKZQFZ-UHFFFAOYSA-N 478.379 5.445 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(F)cc4)CC3=O)cc2)c1 408637444 KQHWUAZBGVTUQT-NRFANRHFSA-N 489.543 5.829 0 40 JKAB COc1cccc(C(=O)C[C@H](C(=O)c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 408681289 HOFTVNBUMNQTHF-HSZRJFAPSA-N 491.392 5.609 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccccc1Br 408728805 UMPIHDHOYXNZKB-WJQBNGMASA-N 482.377 5.873 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)c1 408750726 QYDXVWWXZXZOIR-UHFFFAOYSA-N 480.567 5.556 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nccn4C)cc3s2)c1C 408988242 RQROEGQALIOFAX-UHFFFAOYSA-N 497.671 5.108 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 409105339 INAIXIMXQIPIAV-IDUWFGFVSA-N 498.715 7.737 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n(-c3cccc(C)c3)c(=O)c2c1C 409114326 JCZDAWFKCGDOQP-HDICACEKSA-N 483.703 5.898 0 40 JKAB CC[C@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OC 409126919 OQVKTFDMPSVJCY-BXUJETTOSA-N 482.440 6.252 0 40 JKAB CCOc1cc(Br)c(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC 409145293 NKGXGSBFGHLMGQ-IBGZPJMESA-N 498.826 5.707 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409163799 XWYCHNWRNVLMBR-OAQYLSRUSA-N 486.041 5.118 0 40 JKAB Cc1ccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccc(C)c(C)c3)c3ccccc3)cc2)cc1 409181744 FPKWHMLIGRBKCD-SSEXGKCCSA-N 464.561 6.972 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C1=O 409241140 IZWYNHGJLPIRER-LDADJPATSA-N 479.339 5.317 0 40 JKAB CCc1ccc(NCc2ccc(OCC(=O)Nc3cccc(C)c3)c(Br)c2)cc1 409268722 YDEFGLULKDJONV-UHFFFAOYSA-N 453.380 5.950 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1C 409332515 PVSNIRBFAMHVFF-UHFFFAOYSA-N 459.015 5.000 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 409359389 ODAKSPNWRLQLMQ-JLPGSUDCSA-N 488.565 5.652 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccc(F)cc2)cc1 409411048 SUIZRNSYMSWHOB-UHFFFAOYSA-N 490.556 5.335 0 40 JKAB COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C 575628996 CVPGTSZIDQGGGX-YSMZEJPTSA-N 488.709 6.325 0 40 JKAB O=C([C@@H]1C[C@@H]1c1ccc(Cl)cc1)N1CCC2(CC1)Cc1ccccc1CN(CC1CC1)C2=O 585105885 WMUYNPNMYDLVBT-JWQCQUIFSA-N 463.021 5.047 0 40 JKAB CCCOc1ccc(CN2CCC(Nc3nc(C)nc4sc(C)cc34)CC2)cc1Cn1ccnc1 585292501 JVFONEZXVPOFDJ-UHFFFAOYSA-N 490.677 5.418 0 40 JKAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1=O 643564906 MRGQWMPXCCJBHC-UHFFFAOYSA-N 483.052 5.145 0 40 JKAB O=C1C[C@@H]2CCN(Cc3cc(-c4ccccc4)no3)C[C@@H]2CCOc2ccc(C(F)(F)F)cc2N1 1534646407 JVOVWDWJTJBQPZ-OALUTQOASA-N 485.506 5.610 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccccc2)cc1 877710 IWKMXTBJNNPPOG-UHFFFAOYSA-N 495.608 5.772 0 40 JKAB CCOc1ccc(OCc2ccc(C(=O)Nc3ccc(Cn4nc(C)cc4C)cc3)cc2)cc1 1009269 RWTHRRSLJLVCAG-UHFFFAOYSA-N 455.558 5.778 0 40 JKAB COc1ccc(C2=NCC(=O)N(CC(=O)c3cccc(Cl)c3)c3sc(C)c(C)c32)cc1 1329320 WLGWAGMIQGJZGZ-UHFFFAOYSA-N 452.963 5.094 0 40 JKAB O=C(Oc1ccc2c(-c3ccccc3)c(C(=O)Nc3ccc(Cl)cc3)c(=O)oc2c1)c1ccccc1 1616264 VYDGPJIBTHUJNO-UHFFFAOYSA-N 495.918 6.585 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 1857832 TVAKCBJXLPWGAG-RMKNXTFCSA-N 473.743 7.116 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4F)c3)nc2c1 1866345 TXWPCISGROXUKV-CQSZACIVSA-N 481.980 6.928 0 40 JKAB CC(C)C[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O 1909282 ITXLENKRCIZDQK-QHCPKHFHSA-N 474.944 5.220 0 40 JKAB COc1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2C(=O)c2ccccc2)c1 2030613 PYAFAIOKKQHHQG-UHFFFAOYSA-N 464.521 5.739 0 40 JKAB O=C(COC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1)c1ccc(-c2ccccc2)cc1 2068058 XLQWHRIQEOCTOX-UHFFFAOYSA-N 469.924 6.299 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc2c1CCCCC2 2083711 YJDYZABLPJNMMG-UHFFFAOYSA-N 498.648 7.360 0 40 JKAB CSCC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3cc2oc1=O)C(=O)O 2115746 SUQMFFPLMCQXPQ-FQEVSTJZSA-N 499.972 5.033 0 40 JKAB biogenic CSc1nc(SCC(=O)Nc2ccc(Br)cc2)c2c3c(sc2n1)CCCC3 2209791 MIINFGPKSVWAIK-UHFFFAOYSA-N 480.478 5.785 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3N2)cc1 2217094 SMMKBMOEFISEMA-AEFFLSMTSA-N 468.401 6.123 0 40 JKAB CSc1nc2n(n1)[C@@H](c1cccs1)C1=C(N2)c2ccccc2O[C@H]1c1ccc(Cl)cc1 2249752 NUESNSVZKLWPCN-SFTDATJTSA-N 465.003 6.275 0 40 JKAB C[C@H](NC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12)c1ccccc1 2291747 SFSGYKJZUZJHKW-HNNXBMFYSA-N 486.373 5.409 0 40 JKAB CC[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)Nc1ccc(Br)cc1 2326237 JXROCCNKFMXJAG-OAHLLOKOSA-N 492.464 5.146 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3c2=O)cc1 2434853 NDHBVCJVYZQNJT-UHFFFAOYSA-N 474.818 6.360 0 40 JKAB biogenic COc1ccc(CCN(C)Cn2nc(-c3ccncc3)n(-c3ccc(Cl)cc3)c2=S)cc1OC 2616225 OMYMZHBTHLEBMA-UHFFFAOYSA-N 496.036 5.268 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)NCCC1=CCCCC1 2627644 GSELPVWDYZGQCE-QGZVFWFLSA-N 471.026 5.727 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2cccc(OCc3c(C)noc3C)c2)c2ccc(C)cc2)cc1 2650642 WEVWVIPDAHKKKL-MUUNZHRXSA-N 469.537 6.268 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1N[C@@H](NC(=O)C(C)C)C(Cl)(Cl)Cl 2666968 BVNBIIKKPSNCRP-GOSISDBHSA-N 463.814 5.472 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C(C)C)cc1)cn2Cc1ccccc1Cl 2693900 APGOYWYLNUUVJD-UHFFFAOYSA-N 496.028 6.058 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2cccc(O)c2)N1Cc1ccccc1 2704675 QOVLJCGKKHIKRU-NRFANRHFSA-N 462.299 5.007 0 40 JKAB COc1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 2758811 NCDKICPBDXNMSP-FCHUYYIVSA-N 477.866 5.912 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)n2)cc1 2803264 KZHNWGHHUGOQKM-UHFFFAOYSA-N 452.358 6.189 0 40 JKAB Cc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2SCc2cccc(C(F)(F)F)c2)cc1C 3128566 AEYJCFPXVJRTGQ-UHFFFAOYSA-N 487.469 6.619 0 40 JKAB O=C(COC(=O)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)c1ccc(C2CCCCC2)cc1 3406126 UMAFQZPYEMPUHQ-HOFKKMOUSA-N 481.589 5.190 0 40 JKAB O=C(OCc1ccc(Cl)cc1Cl)c1ccccc1SCc1ccc(Cl)cc1Cl 3409474 BBRLJSHSYSVING-UHFFFAOYSA-N 472.220 7.950 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@@H]1c1c(C)nn(-c2ccc(C)cc2)c1Cl 3437706 VUADPDZCJVRRDD-JOCHJYFZSA-N 499.398 5.904 0 40 JKAB CC(C)(C)[C@H](/C=C/c1ccc(Cl)cc1Cl)NC(=O)[C@@H](NC=O)c1ccc(Cl)cc1 3764876 QLMCTVQWWGCICM-DVFNVHRYSA-N 453.797 5.678 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC[C@@H]2C4=CC(C)(C)CC[C@]4(C)CC[C@@]23C)C1(C)C 5731928 FKMDSFSBFAGDCK-ISIGFSAZSA-N 468.766 8.740 0 40 JKAB Cc1ccc([C@H]2O[C@@H](COCc3ccc(Cl)cc3)[C@@H](OCc3ccc(Cl)cc3)[C@H]2O)cc1 5882292 JCRFRNVHMVKZKM-QEGGNFSNSA-N 473.396 5.905 0 40 JKAB O=c1oc2c(cc(NS(=O)(=O)c3ccc(Br)c4ccccc34)c3ccccc32)s1 6142826 PYSHKAUWOLBVOO-UHFFFAOYSA-N 486.368 5.724 0 40 JKAB CC(C)OC(=O)N(CCOC(=O)Nc1ccccc1Cl)CCOC(=O)Nc1ccccc1Cl 6190573 ZBBDQXAAPGFDGD-UHFFFAOYSA-N 498.363 5.638 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1C 6410225 ROTNMILAEWIFOD-UHFFFAOYSA-N 484.980 5.329 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc3)cc12 8439096 KEZNLVLOWVLZNE-UHFFFAOYSA-N 495.528 5.401 0 40 JKAB CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 8739995 RQBNSDSKUAGBOI-VLBLYBHXSA-N 460.743 6.741 0 40 JKAB biogenic CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2cc(C)cc(C)c2)CC1=O 8755279 UXQLJICGQUACIV-QHCPKHFHSA-N 453.586 5.815 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3ccccc3SCC(=O)NC(C)C)ccc2OC)cc1 8772533 UNXGFEIVYNVIGP-UHFFFAOYSA-N 464.587 5.240 0 40 JKAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810606 GNSOMWQRAUKFPC-OAHLLOKOSA-N 495.403 5.684 0 40 JKAB CCCCc1ccc(NC(=O)CSc2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1 9118416 JWXVOMLATJIWPS-UHFFFAOYSA-N 477.674 6.117 0 40 JKAB Cc1noc(-c2ccc(OCc3ccc(F)cc3)cc2O)c1-c1ccc(Br)cc1 9129154 FXACXTFUGHQZTC-UHFFFAOYSA-N 454.295 6.503 0 40 JKAB biogenic Cc1ccc(-c2cn3c(C(=O)Nc4ccc(Cl)cc4)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1 9185588 JONFKTHZZFLIQQ-UHFFFAOYSA-N 498.001 7.764 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3cccc(C)c3)CC2=O)c1 9210555 YUBQTQIFPAJATN-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2Cc2ccco2)cc1 9234907 SUDCBWCVZMVYBL-UHFFFAOYSA-N 490.629 5.880 0 40 JKAB CCc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccccc3Oc3ccccc3)sc2c1 9241933 UNQXUFAEVVHFDB-UHFFFAOYSA-N 465.578 6.893 0 40 JKAB O=C(COC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(F)cc1)Nc1ccccc1Cl 9244587 FJMWQQGBGFYFNV-UHFFFAOYSA-N 461.276 5.180 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)cc1 9408940 QLFWAAKWEYTHIA-IBVKSMDESA-N 461.562 5.076 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(Cl)cccc3s2)cc1 9440483 DNMKAIAQVKJGFA-UHFFFAOYSA-N 457.964 5.027 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)CCSc2ccccc2)c1 9444293 KICRFBDJCWSBHD-UHFFFAOYSA-N 477.007 5.270 0 40 JKAB Cc1cc(N2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)no1 9448420 GWAWYLUSFDHDIJ-JOCHJYFZSA-N 462.933 6.099 0 40 JKAB Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)c4cccs4)[C@@H](c4ccco4)C3)c(-c3ccccc3)c2c1 9489511 YNXCHCBLWDSSFO-JOCHJYFZSA-N 479.561 6.150 0 40 JKAB CC(=O)N(c1nc(/C=C/C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cs1)c1ccccc1F 9503736 IZWQWDIYRXHGLB-FKVRIVCVSA-N 493.560 5.115 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)nnc1-c1ccco1 9566801 HVBJIZZPHDQBQU-UHFFFAOYSA-N 475.546 5.327 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2Cl)cc1Br 10035164 UQAXMYQRTOHZCZ-UHFFFAOYSA-N 482.614 5.935 0 40 JKAB CC1=C(C)[C@@H](c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)N(Cc2ccccc2)C1=O 10060168 BIYAXOIAKXLYFU-SANMLTNESA-N 471.398 7.017 0 40 JKAB Cc1c(CC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 11867359 XDXQVCUGAVVYSQ-URAOTHONSA-N 485.580 5.519 0 40 JKAB biogenic CCc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1O 12473863 OHNGEZTZKGWYFQ-UHFFFAOYSA-N 464.978 5.587 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2cccc(C(F)(F)F)c2)N2C[C@@H](C)C[C@H](C)C2)c1C 12485581 YIYHGBBJAPVMAK-KXNSMUHISA-N 490.591 7.296 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2 12542960 GGASNESFORAKER-VOTSOKGWSA-N 487.427 5.889 0 40 JKAB Cc1sc2nc([C@@H](C)Oc3ccc(Br)cc3Br)[nH]c(=O)c2c1C 12771080 WGYYXLYFRDYECS-MRVPVSSYSA-N 458.175 5.266 0 40 JKAB O=C(CN1CCC[C@@H](c2nnc3n2CCCCC3)C1)Nc1ccccc1Sc1ccc(Cl)cc1 12794915 UZZZMUKHWLOTFF-LJQANCHMSA-N 496.080 5.627 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13064880 PFCNMRYRXSBQAG-HHHXNRCGSA-N 484.648 5.466 0 40 JKAB O=C(COC(=O)CSc1ccc2ccccc2c1)Nc1nc(-c2ccc(F)c(F)c2)cs1 13069062 KUFGTKKULOQMMD-UHFFFAOYSA-N 470.522 5.516 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)-c2ccccc2C3)c1 13110136 BMSLYSIOONMLTD-UHFFFAOYSA-N 454.551 5.335 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)N3Cc4ccccc4C[C@H]3C(=O)O)nc2c1 13134397 HNVSMPFSSSWFCV-VWLOTQADSA-N 484.577 5.041 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCCOc1cccc(Cl)c1 13137961 UIADTYAAHFHJGY-UHFFFAOYSA-N 463.053 6.025 0 40 JKAB CC(C)C(=O)N[C@@H](n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl 13208747 RKRLFUXBLVROIV-SFHVURJKSA-N 456.826 5.970 0 40 JKAB Cc1ccccc1CCN(Cc1cc2cccc(C)c2[nH]c1=O)[C@@H](c1nnnn1C1CCCC1)C(C)C 13500518 AOZZECPTOAKFDB-MUUNZHRXSA-N 498.675 5.689 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500745 OSKHHZQUTAKDEH-NRFANRHFSA-N 464.639 5.183 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(OC)c2)cc1 13502374 IRHFXLFOQLXJLG-HHHXNRCGSA-N 487.600 5.326 0 40 JKAB C/C(=C\C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1)C(=O)O 13579134 CGWWPVMUUNZINC-ZKQHCESOSA-N 453.347 5.082 0 40 JKAB C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 13632395 VQLLGFDJTUFGPP-KRWDZBQOSA-N 450.966 6.296 0 40 JKAB O=C(O)CCCC(=O)N1N=C(c2ccco2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 13648141 WHBJYDJCXRWKIF-QHCPKHFHSA-N 468.513 5.065 0 40 JKAB Cc1ccc(C)n1-c1nc2ccc(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2s1 13728831 SFQWWOWLKXEALM-UHFFFAOYSA-N 466.006 5.481 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)[C@@]2(CCC(c3ccc(CC)cc3)=NN2c2ccccc2)S1 13810320 QFZUFBVDISSSQH-NDEPHWFRSA-N 484.625 6.037 0 40 JKAB O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1 13937395 VFWITKBTYRTAQT-UHFFFAOYSA-N 496.397 5.332 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCC[C@@H]1c1nc2ccccc2s1 14182704 JKNKZQFXGKRDJD-HXUWFJFHSA-N 475.643 5.269 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)cc1Cl 14270144 JXISITCBRKQCCZ-UHFFFAOYSA-N 467.934 5.298 0 40 JKAB O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)C(c1ccccc1)c1ccccc1 14272133 JSJTUCIGAPFOEY-UHFFFAOYSA-N 473.359 7.572 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NCc1ccc(-c2nc3ccccc3o2)cc1 14277977 BSBNBUUBBFETLH-ZRDIBKRKSA-N 489.358 7.391 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)c3sc4cc(C)ccc4c3Cl)c2)c1C 14405450 PBGVUMAHBOCWKC-UHFFFAOYSA-N 495.048 6.981 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 14411219 NJSGLRBCSHAPSH-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 14411573 MVECCPADUQPCDR-UHFFFAOYSA-N 471.022 5.825 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1C 15018973 PCNZYGRGZUQIDF-UHFFFAOYSA-N 457.353 5.030 0 40 JKAB C[C@H](NC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1)c1cccs1 15280863 GIRXBEUYBWZDOS-KRWDZBQOSA-N 453.633 5.318 0 40 JKAB O=C(Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1)c1nc2ccccc2s1 15391654 ZSXZOJQZAGYAIA-UHFFFAOYSA-N 472.595 5.452 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)c3cccnc23)n1-c1ccccc1)c1ccccc1 15441317 ZJAMXZIMDYIJCD-UHFFFAOYSA-N 486.984 6.023 0 40 JKAB O=C(CN1CCc2sccc2[C@@H]1c1cccs1)Nc1ccc(Cl)cc1C(F)(F)F 15548592 VIIORWACHQQUTE-LJQANCHMSA-N 456.942 6.068 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 15978093 FGYNWDDVMWPICQ-JLHGSKIFSA-N 486.033 6.778 0 40 JKAB CN(C)/C=C/C(=S)N(c1ccccc1)c1ccc(N(C(=S)/C=C/N(C)C)c2ccccc2)cc1 16163021 IGYHNQFWFUKZBT-FLFKKZLDSA-N 486.710 6.768 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 16385393 QGTJSVYCRLOJQC-UHFFFAOYSA-N 476.191 6.072 0 40 JKAB O=C(NCc1ccc(Cl)cc1)NC[C@H]1CCC[C@@H](CNC(=O)NCc2ccc(Cl)cc2)C1 16401504 SJVPPZPQXUAIHW-BGYRXZFFSA-N 477.436 5.098 0 40 JKAB O=C(NC[C@H]1CCC[C@H](CNC(=O)Nc2ccc3c(c2)CCC3)C1)Nc1ccc2c(c1)CCC2 16431299 YAMZMWOVZCNNPV-PMACEKPBSA-N 460.622 5.414 0 40 JKAB Clc1ccc(-n2nc3c(c2-c2cccc(Br)c2)-c2ccccc2CC3)cc1Cl 16524025 QHNOKCOHUJAKLM-UHFFFAOYSA-N 470.197 7.374 0 40 JKAB Cc1cs/c(=N\c2ccccc2)n1CCCCCCn1c(C)cs/c1=N/c1ccccc1 16607281 PQWQJXSLJKTAFH-ZQZMJUSDSA-N 462.688 6.755 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(OC)cc3)nnc2-c2ccc(C)cc2)cc1 16740114 XSCHXJUUBNSMEL-UHFFFAOYSA-N 459.571 5.625 0 40 JKAB CCOc1ccc(NC(=O)Cn2nc(COc3ccccc3)n(-c3ccc(C)cc3)c2=S)cc1 16769118 ZCKCAWUASBFDOP-UHFFFAOYSA-N 474.586 5.328 0 40 JKAB O=C(N1CCN(c2cc(Cl)ccc2Cl)CC1)N1c2ccccc2Sc2ccccc21 16780229 WYYUZZDTNKOCBT-UHFFFAOYSA-N 456.398 6.538 0 40 JKAB C[C@H](Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)C(=O)c1ccccc1 18085822 FTIVNJFUQLAFOX-JCGDYVMLSA-N 499.566 5.733 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 19931651 POYULPDQGGFXOQ-MHZLTWQESA-N 488.609 6.054 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1)c1ccccc1 20037985 CALHCPGPUCQRBD-MHZLTWQESA-N 470.594 5.340 0 40 JKAB O=C(c1ccccc1)N1CCN(c2ccccc2NC(=O)C2(c3ccccc3)CCCC2)CC1 20096574 AGKFJCNBWMBELU-UHFFFAOYSA-N 453.586 5.100 0 40 JKAB COC(=O)c1sccc1NC(=O)N[C@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1 20220600 KWVFEHHODJILLO-QGZVFWFLSA-N 468.922 5.149 0 40 JKAB CCOc1cc(CNn2c(C)n[nH]c2=S)cc(Br)c1OCc1ccc(Cl)cc1 22112347 AHJOWDPRSITFJW-UHFFFAOYSA-N 483.819 5.386 0 40 JKAB C[C@@H](Sc1nnc(NC[C@@H]2CCCO2)s1)c1nc(-c2cccc(C(F)(F)F)c2)no1 22226445 DZDAUCMQAYBIGH-MFKMUULPSA-N 457.503 5.051 0 40 JKAB CC[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 22227347 YDSXFOKJGDDUGJ-XIFFEERXSA-N 478.595 5.195 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 22370956 YNVARPWOBDNDSF-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)o1 22748422 KUFTZPKKABMSIP-UHFFFAOYSA-N 490.409 5.848 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nnc2-c2ccncc2)cc1C 24919641 JVMYJOIIIABQEX-UHFFFAOYSA-N 484.412 5.984 0 40 JKAB Cc1c(NCC(=O)Nc2cc(Cl)ccc2F)cccc1C(=O)N1CCc2sccc2C1 24984658 SFMZDMCPTYGMPD-UHFFFAOYSA-N 457.958 5.098 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)nc3ccccc32)cc1 25393210 YILUHKAPVPOGRC-UHFFFAOYSA-N 485.609 6.459 0 40 JKAB Cc1sc2c(c1C)c1nc(-c3ccccc3)nn1c(=O)n2CC(=O)c1ccc(Br)cc1 32097396 MOZYFKJVHGYVKP-UHFFFAOYSA-N 493.386 5.035 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1nc(NCc2ccco2)ncc1Cl 32915807 ZTOKKCUWQRHPCN-UHFFFAOYSA-N 460.346 5.288 0 40 JKAB CC(C)Cc1ccc(-c2ccc(SCc3nc(-c4ccc(F)c(Cl)c4)no3)nn2)cc1 32951357 XPUGUPNDIVUDBV-UHFFFAOYSA-N 454.958 6.477 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(F)c4)cc3s2)c1 33000467 BKVWDEXLHJJCIN-UHFFFAOYSA-N 451.548 5.727 0 40 JKAB COc1cc(OC)cc(-c2noc(CSc3ccc(-c4ccc(Br)cc4)nn3)n2)c1 33262501 DWRPPILFTYHVLI-UHFFFAOYSA-N 485.363 5.266 0 40 JKAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)ncn2)cc1 33311993 STGWQJZXCNBOCD-UHFFFAOYSA-N 450.970 5.018 0 40 JKAB COc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Cl)c1OCc1ccc(F)cc1 33386049 NHCYLNAMNIEENO-UHFFFAOYSA-N 485.024 5.560 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(C)c(Cl)c2)cc(I)c1OCC 33658616 QIKINHWJKQXXEA-UHFFFAOYSA-N 459.711 5.303 0 40 JKAB CCN1C/C(=C/c2ccc(OC(F)F)cc2OC(F)F)c2nc3ccccc3c(C(=O)O)c2C1 35362246 DBNKUGMMBWCXEO-ZROIWOOFSA-N 476.426 5.512 0 40 JKAB Cc1cc(C)c(NC(=O)Cn2nc3c(Oc4ccc(C(C)C)cc4)nc4ccccc4n3c2=O)c(C)c1 35424997 LGFBSLPHTXCGNV-UHFFFAOYSA-N 495.583 5.524 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 35646583 IDBPBLYCNBCWSV-ZDLGFXPLSA-N 493.850 6.419 0 40 JKAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 44873359 DKBCHLPDZLRHLH-PMERELPUSA-N 499.680 5.377 0 40 JKAB Cc1ccccc1-c1csc2c(=O)[nH]c(N3CCC[C@H](C(=O)NC4CCCCCCC4)C3)nc12 49421429 XEYYGACIGYLNMB-IBGZPJMESA-N 478.662 5.406 0 40 JKAB Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)cc(C)c1I 57316042 HEQOFCXGJZRWJU-UHFFFAOYSA-N 450.103 5.232 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)c1 59483376 NOJONDPKEWGVHU-UHFFFAOYSA-N 466.631 7.739 0 40 JKAB CCN(CC)CCOc1cc(NC(=O)c2[nH]c3ccc(Br)cc3c2Cl)ccc1OC 62626343 LWDPZBOTWMBGOL-UHFFFAOYSA-N 494.817 5.565 0 40 JKAB Cc1cc(NC(=O)c2scc(-c3ccc(F)cc3)c2-n2cccc2)ccc1Br 64872349 BUPHREHOXBTCNE-UHFFFAOYSA-N 455.352 6.668 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)Nc1cccc(C(F)(F)F)c1 67217487 ZYCULEQGXYESMW-UHFFFAOYSA-N 495.573 5.512 0 40 JKAB CC(C)(O)c1ccccc1CC[C@H](O)c1ccccc1/C=C/c1ccc2ccc(Cl)cc2n1 71606057 XBVRITAEUIMAPP-QMVUCBSLSA-N 458.001 6.952 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2 89697037 DMURVJHFVKFVTO-UHFFFAOYSA-N 489.984 5.807 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2ccccc2OCc2ccccn2)S1 96116656 GCEWQAZEMHAPKE-AVRDEDQJSA-N 464.591 5.167 0 40 JKAB Cc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3C)C[C@@H]2C)cc1 96346870 ASRGVVDALNHLCO-DEOSSOPVSA-N 473.624 6.419 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@]23CC[C@@](C)(c4nc5ccccc5nc42)C3(C)C)sc2c1CCCC2 100920200 FCICFHPJLBJUAP-NSOVKSMOSA-N 489.641 5.715 0 40 JKAB CCOc1ccc(CCn2cnc3c(c2=N)[C@@H](c2ccccc2)c2ccc(O)cc2O3)cc1OCC 101094559 ZNYVPLKLRICCAC-SANMLTNESA-N 483.568 5.394 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)ccc2ccccc12 101188879 KVJDPMVLVPFLLS-UHFFFAOYSA-N 452.967 5.240 0 40 JKAB O=C([C@@H](Cc1ccccc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1c2ccccc2CCc2ccccc21 101482804 MZUINXNGBDABOZ-INNMJMHTSA-N 478.592 5.236 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCCOc1ccc(C)cc1 106697501 BGFRCGVYKKLKCE-XYGWBWBKSA-N 493.556 5.837 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Cl)c(OCc2ccccc2F)c(OC)c1 107947346 IASWNCAVSMQHMZ-NRFANRHFSA-N 488.968 5.835 0 40 JKAB CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CC[C@@H](C)C3)cc2)Oc2cc(O)ccc21 205433695 KDVXAPCZVZMPMU-XBBWARJSSA-N 457.570 5.883 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1Cl 214349178 DASGYPDSOBSNOO-YDZHTSKRSA-N 483.948 6.303 0 40 JKAB CC(C)n1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c2ccccc21 215095189 ASWADJCVLJHAQS-RGVLZGJSSA-N 455.377 6.221 0 40 JKAB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@H](CCC)C(=O)O)C2=O)cc1OC 222167509 FGTYSBPZOWEEFI-RDAULUQDSA-N 493.691 6.278 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 222561855 NXVCJJXOPBTWKA-UWJYYQICSA-N 465.421 5.137 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCC3)ccc2Cl)c(C)c1 222653790 AVQZBRHDTAUBAK-UHFFFAOYSA-N 467.056 5.163 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 222671789 ZBNXMPMSJPHQFH-MHZLTWQESA-N 477.048 5.603 0 40 JKAB C[C@H](NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222990742 SVYVBVSNERLWJD-INIZCTEOSA-N 483.461 5.296 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 223425465 BPNMQZOQWVEXLO-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 223431865 BRKREIJNWPQJPD-LOSJGSFVSA-N 458.562 5.193 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccccn1 223547197 NEWGZXZUWTXQFM-XZOQPEGZSA-N 490.430 5.203 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 223808870 GWIMSRVOMLHLRG-HSZRJFAPSA-N 459.030 5.566 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223831424 AAZISLUCXUJRSU-IBGZPJMESA-N 459.055 5.358 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 223946686 LQMNCWWRGZXYEZ-UHFFFAOYSA-N 485.609 5.651 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 223950868 MYRUVLSWVSOMDZ-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)ccc1Cl 224042293 SNAWQVBAPYDTJO-MRXNPFEDSA-N 451.394 5.013 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccccc2Sc2ccccc2)cc1 224134931 QHGAZGHIHXQBIN-MOHJPFBDSA-N 486.618 6.318 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 224216521 RVNLRVGKMIOVSV-BJKOFHAPSA-N 480.420 7.134 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1 224230238 UWKFUQUNHBBLGZ-SANMLTNESA-N 450.623 5.363 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1CSc1ccccc1 224326642 PJQLKEWWNCYISA-UHFFFAOYSA-N 455.579 6.819 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 224349121 XCMKFYCOQSJGKN-RPBOFIJWSA-N 494.447 7.388 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 224426659 AKBPHRSJLVLSQG-DHIUTWEWSA-N 483.399 6.495 0 40 JKAB COc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224450626 BHPZQNDEJHPELB-IBGZPJMESA-N 477.070 5.410 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1cccc(Cl)c1 224495022 NQJHFIRHVMDYJR-UHFFFAOYSA-N 479.020 5.897 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2C)o1 224583390 FNGGGBBSKWFTQL-RPBOFIJWSA-N 476.001 6.489 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1cc(C)cc(C)c1C 224612946 FLFVWXUOJVFNMH-UHFFFAOYSA-N 493.647 7.432 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)cc1 224665248 PLSNWFDNBCRBRK-UIOOFZCWSA-N 454.599 6.006 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)cc1 224977263 LMWBDZMIBLNLMK-QGZVFWFLSA-N 451.950 6.426 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 225284357 LEXRDGOZTHBZMA-DLBZAZTESA-N 467.462 5.559 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 225294176 GVEDLSKWUNZESN-RUZDIDTESA-N 489.487 6.409 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 225312829 ZMDJQRCXLXQEGZ-DLBZAZTESA-N 451.394 5.013 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 225314043 NULPAFYCQLONHU-HHHXNRCGSA-N 460.593 5.233 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)nc1 225363778 RFRAFWRBLGMMDR-WUFINQPMSA-N 495.652 6.074 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 225549490 IJSHVVMKWSOBKO-WIOPSUGQSA-N 482.665 5.447 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 225557739 ZVUNXRDPOMZCKK-DHLKQENFSA-N 454.680 5.567 0 40 JKAB O=C(c1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225588344 STKWCWYSSSWPLQ-UHFFFAOYSA-N 450.941 5.561 0 40 JKAB O=C(c1ccc(NC(=S)NCCCSCc2ccccc2Cl)cc1)N1CCCCC1 225608083 ZXIYIOIINUJJRY-UHFFFAOYSA-N 462.084 5.576 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1)Nc1ccccc1F 225619018 CFTDEQMSSIHWJH-UIOOFZCWSA-N 486.572 5.482 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1 225782502 VNJIRTQOERFKFG-UHFFFAOYSA-N 458.992 5.182 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCc3ccccc3F)CC(=O)O)ccc2O1 257248186 JCOBQKHXUNTIQQ-HHHXNRCGSA-N 481.951 5.185 0 40 JKAB COc1cccc(-c2cc(-c3cc(C(C)(C)C)ccc3OCC(=O)O)nn2CC(C)C)c1OC 257251440 JQTPRJJKKUIIEQ-UHFFFAOYSA-N 466.578 5.651 0 40 JKAB Cc1ccc(Oc2ccc(F)cc2C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 257306043 SSQRRAQPLLHTKT-UHFFFAOYSA-N 453.413 5.064 0 40 JKAB CC1(C(=O)N2CCC[C@@H](c3nccnc3Oc3ccc(F)cc3)C2)CCN(C2CCCC2)CC1 257313311 URTWKNILXMXOSB-HXUWFJFHSA-N 466.601 5.159 0 40 JKAB O=C1CS[C@@H](c2cc(Cl)ccc2OCc2cccc(Cl)c2)N1c1ccc(Cl)cc1 408556335 IWVMWSPIVXMICG-QFIPXVFZSA-N 464.801 7.004 0 40 JKAB CCOC(=O)c1c(NC(=O)Cn2cc(C=O)c3ccccc32)sc2c1CC[C@H](C(C)(C)C)C2 408600098 UKZLMEAMCYACDK-KRWDZBQOSA-N 466.603 5.482 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1C(=O)N1CCCC1 408601756 HDAGJQYSJDUITF-UHFFFAOYSA-N 452.601 5.183 0 40 JKAB Clc1ccc(NCc2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)c(Cl)c1 408604037 CWEXZGAXDCFTBY-UHFFFAOYSA-N 461.603 8.145 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1cccc(OC(C)C)c1)S(=O)(=O)c1ccccc1 408617998 INRJCWWIFZKPIW-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cc3c(ccc4ccccc43)o2)cc1 408628652 ZLZFRVDDONCPCS-UHFFFAOYSA-N 456.523 5.948 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)c(C)c1 408639033 DVENFJYRJIIJHX-NRFANRHFSA-N 456.586 6.385 0 40 JKAB C[C@@H](NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1)c1ccccc1 408645560 LFGJZZHHNKFKEH-GOSISDBHSA-N 480.948 5.272 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1 408659062 VLVNWINUSXZIRW-LJQANCHMSA-N 463.917 5.220 0 40 JKAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl 408669680 YCFGTEJSAZHAQS-UHFFFAOYSA-N 457.741 5.246 0 40 JKAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408679393 WKIWQQKXNORPON-UHFFFAOYSA-N 456.851 6.408 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(C)c3)n(-c3cccc(Cl)c3C)n2)c1 408698330 PFRLQODBFQTVQM-UHFFFAOYSA-N 462.937 5.474 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2c(C)cccc2C(C)C)CC1 408701322 WFPJIFGWPVBGMP-UHFFFAOYSA-N 472.651 5.290 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)cc1 408750347 LSINPPRWWPOZIM-UHFFFAOYSA-N 477.567 5.286 0 40 JKAB CCOC(=O)COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1 408805651 BLKXJNWFBAMONX-IOSRVKNLSA-N 479.622 5.683 0 40 JKAB CCOc1cc(/C=C2/N=C(Cc3ccccc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl 408839583 UNYZOIXNAPTPKZ-CIAFOILYSA-N 496.346 6.150 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O 409010040 DBVDEKJIHATGBY-YQCVNYCESA-N 479.529 5.546 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)o2)cc1C 409014564 NAPXGEZAQANVJR-UHFFFAOYSA-N 494.642 5.725 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nnc2-c2ccccc2)cc1 409102290 RMZNEHVQMKNJAT-UHFFFAOYSA-N 493.430 5.990 0 40 JKAB CCOc1ccc2ccc(OCC)c(C[C@@H]3SC(=O)N(c4ccc(Cl)cc4)C3=O)c2c1 409144297 XUSVCJJVPRMGIW-QFIPXVFZSA-N 455.963 6.102 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccccc1C 409198665 CSAIHYNLYHZLMX-MTJSOVHGSA-N 461.901 5.529 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3cc(Cl)ccc3C)cc2Cl)cc1Cl 409255763 IRTZBNBNBDLBNK-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB O=C(COc1ccc(CNc2ccc(F)cc2)cc1Br)Nc1ccccc1Cl 409376908 BUGLEFXNZVJUQD-UHFFFAOYSA-N 463.734 5.871 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCN(C(C)C)C(C)C)cc3)CC2)cc1 585271825 KHUFLTASTNTHDV-LJAQVGFWSA-N 468.682 5.289 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2F)CO[C@H]1c1cccc(OCC(=O)NC2CCCCCC2)c1 585291595 AQRFMTCTNOWANE-ONALNCHISA-N 467.625 6.561 0 40 JKAB CCCOc1cccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)c1 643576013 CZFMXBXWFDMWFC-UHFFFAOYSA-N 457.618 6.238 0 40 JKAB CCOP(=O)(OCC)OC1=CC[C@@H]2[C@@H]3CC[C@H]4CC5(CC[C@]4(C)[C@@H]3CC[C@]12C)OCCO5 1776011326 MFPXBVUASQONDD-ZLBIGGGMSA-N 468.571 6.464 0 40 JKAB O=C(N1CCC[C@@H](c2cccc(-c3cccc(Cl)c3)n2)C1)C1(c2ccccc2)CCOCC1 1848355690 HIPKKTMKMBZYAA-JOCHJYFZSA-N 461.005 5.856 0 40 JKAB CN(CCCC(=O)N1CCCC[C@H]1c1nc(=N)[nH]cc1-c1ccc(Cl)cc1)c1ccccc1 2037834780 NQZTZJAAPJMPPF-QHCPKHFHSA-N 464.013 5.180 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1Cl 903722 RJATYTYBOFAIPL-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccccc2C)n1Cc1ccccc1 916299 WVYIPXHFOYUGJY-UHFFFAOYSA-N 472.614 5.507 0 40 JKAB COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2S[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1 925446 HESICDJOGWOXAG-FQEVSTJZSA-N 487.629 5.624 0 40 JKAB CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)c1ccc(OC)c(OC)c1 929383 VXFZLZPRWRDNBY-UHFFFAOYSA-N 470.547 5.067 0 40 JKAB COc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)c4ccccc4)ccc32)cc1OC 999197 DRIJIWWNZAZBHL-UHFFFAOYSA-N 457.526 5.631 0 40 JKAB CN(C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)c1ccc(OC(F)(F)F)cc1 1078061 QYIMXTPUGDBMQQ-UHFFFAOYSA-N 470.329 5.183 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 1333597 PRGYECLIGVWUPQ-SANMLTNESA-N 499.571 5.041 0 40 JKAB O=C(O)c1cc(C(=O)CCCC(=O)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2c1O 1565925 RQLNRATZCRXDRH-UHFFFAOYSA-N 472.449 5.037 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccc(Cl)cc1Cl 1746124 AGAAQGJLCDRRBI-UHFFFAOYSA-N 459.423 7.463 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC(C)C)cc1 2082571 QHHYYLALLSBRJP-HSZRJFAPSA-N 453.510 5.081 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)cc1OC 2107097 APPJJSWSXOKKBS-MHZLTWQESA-N 483.564 5.722 0 40 JKAB biogenic CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 2227489 KOJFXNCSSQCVHV-XMMPIXPASA-N 498.560 5.868 0 40 JKAB CCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cc(OC)c(OC)c(OC)c1 2233016 PCSONKLYYBRECP-URNDWHGUSA-N 498.560 5.919 0 40 JKAB CCCCc1ccc(-n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1 2315283 PIHHHQGCGGIQCT-UHFFFAOYSA-N 463.585 5.471 0 40 JKAB CCCCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2328662 MWGDJFAFHIESKI-UHFFFAOYSA-N 472.654 6.443 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@H]3c2ccc(C(C)C)cc2)cc1OC 2344467 RNUWEULFCBQNDM-WDYNHAJCSA-N 494.595 5.940 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1OC 2418442 LUPRROOJXPABRT-XMMPIXPASA-N 490.943 5.779 0 40 JKAB O=S(=O)(c1ccc(F)cc1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31 2419559 XVHCDBAINOELBI-RUZDIDTESA-N 452.595 5.910 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(OC(C)C)cc4)c3)nc2c1 2590262 PGIAQEYCNBGQBO-KRWDZBQOSA-N 462.977 7.701 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C)c1-c1ccc(Cl)cc1Cl 2767276 AHPITBHSLWXOCQ-UHFFFAOYSA-N 478.397 6.858 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)c1ccc(Cl)cc1Cl 2976670 UULJGIDZEFRINU-QFIPXVFZSA-N 490.412 5.557 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1CS(=O)(=O)c1cccc(C(F)(F)F)c1 3133628 UNRMOHPFBJFNPG-UHFFFAOYSA-N 478.875 6.310 0 40 JKAB Cc1oc2cc(OCC(=O)c3cccc(C(F)(F)F)c3)ccc2c(=O)c1-c1ccc(F)cc1 3244400 JDQCFKJOLMBHNE-UHFFFAOYSA-N 456.391 6.188 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 3256008 MRJRTBOLWFCAGK-UHFFFAOYSA-N 499.272 5.782 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1 3304358 SZPSGRCTWQYGDR-GOSISDBHSA-N 451.950 6.228 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SC(c3ccccc3)c3ccccc3)n2Cc2ccccc2)cc1 3317009 RHVYXLPJEGMFBF-UHFFFAOYSA-N 489.688 8.173 0 40 JKAB Cc1ccc(-n2c(SCc3ccccc3F)nc3sc4c(c3c2=O)CCCC4)cc1Cl 3319869 SCKUVRWNSSMNTR-UHFFFAOYSA-N 471.022 6.719 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1 3331556 RKVIODMPMOOFMO-UHFFFAOYSA-N 451.737 6.898 0 40 JKAB Cc1cc(C)cc(N(CCC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 3336776 QZSBOLXRZRWBNN-UHFFFAOYSA-N 491.440 6.143 0 40 JKAB COc1ccc(OCCSc2nnc(-c3ccc(C)cc3)n2-c2cc(OC)ccc2OC)cc1 3352575 BRPLTZRMSZCWCA-UHFFFAOYSA-N 477.586 5.440 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)C(=O)N(C)c1ccccc1 3356174 SYIBVQIVTDMVAO-GOSISDBHSA-N 463.006 5.790 0 40 JKAB CCCn1c(=O)c2ccccc2n2c(SCc3cc(=O)oc4cc(C)c(C(C)C)cc34)nnc12 3376506 IATWVQVXQNUCNQ-UHFFFAOYSA-N 474.586 5.285 0 40 JKAB CCOc1ncccc1C(=O)O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 3378988 IGWWPSMMYGJPNS-LJQANCHMSA-N 478.854 5.689 0 40 JKAB O=C(COc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1)Nc1cccc(C(F)(F)F)c1 3449147 QBTFYFBCTFVORC-UHFFFAOYSA-N 497.429 5.130 0 40 JKAB O=C(Nc1cccc2ccccc12)c1cccc(NC(=O)c2cc(Br)ccc2Cl)c1 4511070 UJPVWWQTZHRTHM-UHFFFAOYSA-N 479.761 6.760 0 40 JKAB Cc1ccc(C(=O)CSc2nnc(COc3cccc4cccnc34)n2-c2ccccc2)c(C)c1 6195217 OQZXKRCEYYQQBW-UHFFFAOYSA-N 480.593 5.986 0 40 JKAB CCCc1nc2ccc(NC(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1 6510943 WLNSYDDBZOCVRK-UHFFFAOYSA-N 473.576 6.317 0 40 JKAB COC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O 8399471 WLSMBNIBMFIGDI-NTUHNPAUSA-N 488.768 5.056 0 40 JKAB CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)n1 8455425 LAYGSBQLNPJVMR-MSXZJTTLSA-N 457.024 6.116 0 40 JKAB COc1ccccc1-c1nc2c(c(SCc3cc(C)ccc3C)n1)Cc1c(CO)cnc(C)c1O2 8589194 QIFYNQBIKLQOMH-UHFFFAOYSA-N 485.609 5.954 0 40 JKAB Nc1c(C(=O)c2ccc(Br)cc2)sc2nc(C3CC3)cc(-c3ccccc3F)c12 8643002 XLRIQFYHVJBTLY-UHFFFAOYSA-N 467.363 6.556 0 40 JKAB CCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCCCCCCCCC2 8742114 AATCXRMOPQYQFC-UHFFFAOYSA-N 496.629 5.379 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2c(C(C)C)cccc2C(C)C)c1 8750855 DOXPWAYCQUECLU-UHFFFAOYSA-N 451.032 5.870 0 40 JKAB Cc1cccc(C)c1OCCn1c([C@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21 8754848 WRUUFBLJAATDAN-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1F)c1ccc(Cl)cc1Cl 8810535 ZYLFQABKXVOKNL-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1F)c1ccc(F)cc1 8810801 MAIPAWLKZUBARK-UHFFFAOYSA-N 471.312 5.002 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 8816863 KLUWSKVVTVHYGT-CUBQBAPOSA-N 458.558 6.125 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)ccc1Br 8832837 RUKUSPAKBQFNOM-UHFFFAOYSA-N 478.209 5.800 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OC 8846268 BRHQLDRNFINHAK-AREMUKBSSA-N 484.552 5.429 0 40 JKAB O=c1c2cc(Cl)c(Cl)cc2c(-c2ccc(Cl)cc2)nn1-c1ccc(Br)cc1 8855259 UWGKSCKFKKAVMA-UHFFFAOYSA-N 480.576 6.775 0 40 JKAB CC(=O)C1=NN(c2cccc(C)c2)[C@]2(CCC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 8869042 KDGWJKDZIZGRJC-AREMUKBSSA-N 475.017 6.463 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1 8893152 UNMSJTQZVBOTBK-ZRDIBKRKSA-N 498.460 6.474 0 40 JKAB CCCCOc1ccc(/C=C2/S[C@H](c3ccc(C)cc3)N(c3ccc(OC)cc3)C2=O)cc1 8915974 QDSQUQFJTWBBIL-QVOHLBINSA-N 459.611 7.002 0 40 JKAB COc1ccc([C@H](CCNC(=O)C[C@@]2(c3ccc(Cl)cc3)CCOC(C)(C)C2)C(C)C)cc1 9034078 YJBBJEJNSXJJKI-NAKRPHOHSA-N 472.069 6.512 0 40 JKAB biogenic Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1 9115011 ZOIHLJZEVLRTTE-SANMLTNESA-N 465.532 5.240 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C2CCCCC2)c1 9130871 HJALXXIVZYJZER-UHFFFAOYSA-N 479.650 5.752 0 40 JKAB COc1cc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccccc1 9210445 LDWNWCCGYDTSNB-HPXJJZNJSA-N 454.570 5.301 0 40 JKAB O=C(COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)Nc1ccccc1Cl 9245385 VNAMZWFDRMTPLF-UHFFFAOYSA-N 484.895 5.089 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc4ccccc4n32)cc1OC 9288547 BHDBCZLZQYBVCZ-VWLOTQADSA-N 454.530 5.290 0 40 JKAB CCCC[C@H](CC)Cn1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc21 9335122 OOZISTNIAIYRTE-KRWDZBQOSA-N 473.577 5.042 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9469263 WRVUMDHUIYUQBF-HSZRJFAPSA-N 498.608 5.161 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Oc3ccccc3)c2)sc1C 9556553 WXNUKONVGVHILG-XMMPIXPASA-N 480.545 6.408 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccccc3OC(F)F)n(C3CCCC3)c(=O)c2c1C 9716035 AJMBQQPGIWVXST-UHFFFAOYSA-N 479.574 5.522 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3SCc3cc(C)on3)cc2)cc1 9746016 XWUVFONTNAWPBX-UHFFFAOYSA-N 487.581 6.179 0 40 JKAB O=C(Nc1ccccc1)c1ccc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 9883470 WITIJORHBUKXNT-UHFFFAOYSA-N 491.016 6.390 0 40 JKAB Cc1noc(C)c1CSc1ncccc1C(=O)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 9885166 YVIWWSCGGFGAJH-UHFFFAOYSA-N 491.598 5.239 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2N1S(=O)(=O)c1ccccc1 10325723 AVXUOCYIWFBGEJ-NRFANRHFSA-N 498.604 5.658 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(C)c(C)n(Cc3ccccc3)c2NC(=O)C2CCCCC2)cc1C 11692092 JPSZALXEQWLXFY-UHFFFAOYSA-N 478.658 6.122 0 40 JKAB COc1cccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2ccccc2OC)c1 12285106 NBXBYVVFLFPDJQ-PNHLSOANSA-N 479.330 5.697 0 40 JKAB COc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1 12492105 RKRFIXRMKUFVJQ-IBGZPJMESA-N 454.514 5.151 0 40 JKAB CC[C@H](C)NC(=O)CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1CC 12807752 UVBBQZRLTFSLIB-SFHVURJKSA-N 459.619 5.495 0 40 JKAB Cc1ccc(C)c(-n2c(S[C@@H](C(=O)N3CCCCC3)c3ccccc3)nc3ccccc3c2=O)c1 12850618 LUBVEWQFXSDLPQ-AREMUKBSSA-N 483.637 5.848 0 40 JKAB COc1ccc2c(CCNC(=O)CCc3c(C)c4cc5c(C)coc5c(C)c4oc3=O)c[nH]c2c1 12895274 ODQVIDVDQMLNBW-UHFFFAOYSA-N 472.541 5.246 0 40 JKAB biogenic COc1cccc(-c2nc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)cs2)c1OC 13008877 CNRBAJOUZDOYGI-UHFFFAOYSA-N 465.600 5.457 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C(C)=O)cc2)cc1 13025502 UAMLISVNFCNTJU-SANMLTNESA-N 474.557 5.328 0 40 JKAB CCc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3cccs3)C2)cc1 13027652 PHYBCRAOMRPZPN-AREMUKBSSA-N 495.051 7.930 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 13037732 GUWCTRWYHKQLHD-YULRPQQCSA-N 496.673 5.002 0 40 JKAB CC[C@H](C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1 13097103 GFLQENXAGQOQCX-NRFANRHFSA-N 497.639 6.241 0 40 JKAB C[C@@H]1CCCN(C(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2C(F)(F)F)C1 13098768 DFXQHOJYCVMVDP-OAHLLOKOSA-N 494.970 5.957 0 40 JKAB O=c1[nH]c(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)nc2scc(-c3ccc(F)cc3)c12 13112199 VCXYCLQWBKEXGN-FQEVSTJZSA-N 477.561 5.289 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13497587 YTHGAXWSUCCKIX-RUZDIDTESA-N 464.587 5.228 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)Cc2cccs2)c1 13497942 OWGVTLSWOOIPNW-SANMLTNESA-N 497.060 5.782 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(C)cc2)C(=O)Cc2cccs2)cc1 13498024 LASMIDRGPUZTKO-MHZLTWQESA-N 476.642 5.437 0 40 JKAB CC(=O)c1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498095 JWVLNNDBPMAOSB-AREMUKBSSA-N 478.589 5.466 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 13502069 UVWPOGZULQALGS-XMMPIXPASA-N 461.587 5.183 0 40 JKAB CCc1ccccc1NC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584386 HQRDAXHGHRKKLV-UHFFFAOYSA-N 499.057 6.336 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)ccc1OCc1cccc(C)c1 13928583 RZQAEQZZMAYUPS-XKZIYDEJSA-N 492.369 6.080 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 14135506 FDMLCUCBFAPAJO-UHFFFAOYSA-N 471.022 5.294 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)cc1 14154828 VSIZOTFMGJCERP-UHFFFAOYSA-N 494.682 6.104 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccccc1C(=O)O 14270130 FAFJIXXGQJPMQM-SOFGYWHQSA-N 461.326 5.478 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl 14270531 UDBVQSKFGXZFOO-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB COc1c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc2ccccc2c1Br 14272079 YYNJXMYLPVSLPP-UHFFFAOYSA-N 472.342 6.407 0 40 JKAB Cc1cc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)ccc1NC(=O)c1ccco1 14278734 XXWTZVSZIKFAAN-UHFFFAOYSA-N 481.763 6.435 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3c(C)nn(-c4ccc(F)cc4)c3Cl)n2)cc1F 14632989 HOTLTVOHAIZYJU-UHFFFAOYSA-N 460.893 5.497 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N[C@H]1CCCc2ccccc21 14806213 LDDMGQPAFXMYFH-HXOBKFHXSA-N 490.028 5.714 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@@]4(C)[C@@H]3CC[C@@]12C 14926449 UVZUFUGNHDDLRQ-OMJMTLGYSA-N 490.772 9.253 0 40 JKAB Cc1cc2c(cc1Br)C(=O)[C@](CN1CCCCC1)(Sc1ccc(Cl)cc1)CO2 15229090 ZOFSPLQYCSXNQB-JOCHJYFZSA-N 480.855 6.003 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)c1 15570626 PXYQEMRSKLFBOM-UHFFFAOYSA-N 468.575 5.154 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccccc3F)nc2C(=O)Nc2ccccc2)cc1 15860696 PZCBIBNSVQNPFK-UHFFFAOYSA-N 461.587 6.620 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2ccccc2)c1 15981110 FIGXLYPSJPOBTP-KADOXKNZSA-N 464.653 7.563 0 40 JKAB Cc1ccccc1-c1nc2cc(NCc3ccccc3OCc3ccc(Cl)cc3)ccc2o1 16363070 OWGAKJNDWCTDNK-UHFFFAOYSA-N 454.957 7.648 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1 16490434 GFNJGYMNHCYJIR-UHFFFAOYSA-N 474.538 5.297 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc5ccccc5c4)c3)nc2c1 16611179 DMIDJKMCEJBLKN-GOSISDBHSA-N 479.605 7.288 0 40 JKAB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccccc1 16788676 XTJBKBKYEROMTQ-UHFFFAOYSA-N 460.403 5.251 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3ccc(C)cc3)[C@@H](c3cccc(OC)c3OC)C2)cc1 17051171 HMMLFFBMXRZUNF-XMMPIXPASA-N 476.598 5.491 0 40 JKAB O=C(COc1cccc2ccc(N3CCC(Cc4ccccc4)CC3)nc12)Nc1ccc2c(c1)OCO2 17178736 WQVGRZKKAJFRAW-UHFFFAOYSA-N 495.579 5.440 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3Cl)n2)cc1Br 17181070 NTWQVCYZQOTAHG-UHFFFAOYSA-N 458.164 6.140 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OP1(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1 17245101 ILNDRNPLRNSGRF-XCIGCYOISA-N 486.548 9.017 0 40 JKAB CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 18037986 MHVHYYNMBVRZLE-PVHODMMVSA-N 486.568 5.234 0 40 JKAB COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ncc(Cc3ccc(C(C)C)cc3)s1)=C2 19809930 BBGJJNUOLJROFR-UHFFFAOYSA-N 466.990 6.448 0 40 JKAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)c1ccc(Cl)cc1 20023075 XUXBVLUTTJDYML-HNNXBMFYSA-N 479.385 5.050 0 40 JKAB FC(F)(F)c1cc(-c2cccs2)nc2c(-c3ccccc3)c(COc3ccccc3)nn12 20069302 KRFFYFVVBQTJIR-UHFFFAOYSA-N 451.473 6.723 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OCCC(C)C)cc2)n2c1nc1ccccc12 20675864 SLULCXVOLZJUKL-UIOOFZCWSA-N 491.632 5.767 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc2nsnc2c1 21595821 UBQUNEMESKIKGK-UHFFFAOYSA-N 482.015 5.748 0 40 JKAB COc1cc(CNC2CCCCCCC2)cc(Br)c1OCc1ccccc1Cl 22076293 PNQUSEDJDAGCJI-UHFFFAOYSA-N 466.847 6.893 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 22535780 KFFQBFBBOLWZRN-JOCHJYFZSA-N 499.076 5.642 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cccnc2Cl)cc1 22572814 OIEMSLVWVUEZHH-UHFFFAOYSA-N 463.748 6.066 0 40 JKAB CCc1c(-c2ccc(OC)cc2)nn(-c2nc(-c3ccccc3)c(C)s2)c1-c1ccc(OC)cc1 22738805 RBFXCIFDCOJKCF-UHFFFAOYSA-N 481.621 7.218 0 40 JKAB COc1ccc(OC)c(NC(=S)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 22740859 WCPIACAZZUCOLP-UHFFFAOYSA-N 483.584 5.086 0 40 JKAB COc1cc(NC(=O)c2scc(-c3ccc(F)cc3)c2-n2cccc2)cc(OC)c1OC 23125671 RCFCXKAGTLAPPN-UHFFFAOYSA-N 452.507 5.623 0 40 JKAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)c1cccc(C(F)(F)F)c1 24227495 INHYNINJUTYIPJ-UHFFFAOYSA-N 460.525 5.247 0 40 JKAB CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(OC(F)F)cc1 26981961 VAZMUEDAQYUCQI-IBGZPJMESA-N 450.551 5.076 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4ccccc4C)cc3c2)cc1OC 28208925 WXWNUSAYJSRYNQ-UHFFFAOYSA-N 496.610 5.304 0 40 JKAB CCc1ccc2oc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCCCC3)cc(=O)c2c1 28402810 LVLVNKOHAQZEAL-DEOSSOPVSA-N 460.618 5.610 0 40 JKAB CCOc1cc2c(cc1NC(=O)[C@H]1CCCN(C(=O)c3cccc4ccccc34)C1)O[C@H](C)C2 29129591 SHYVFEKCDHDABN-QUCCMNQESA-N 458.558 5.053 0 40 JKAB Cc1ccc(OCc2nc(CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3CC3)cs2)cc1 30300711 GVALTMLXLUUGGK-UHFFFAOYSA-N 460.521 5.783 0 40 JKAB COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1OC 30848291 SWFMLEJCIZAYKE-UHFFFAOYSA-N 488.993 5.038 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(OCCSc2ccccc2)cc1 30849748 SRSARGUNISWCSS-UHFFFAOYSA-N 483.677 7.578 0 40 JKAB O=C(Nc1ccc(-c2nccs2)cc1)c1cccc(C(=O)Nc2ccc(-c3nccs3)cc2)n1 31835608 USWIEYJERGWIBG-UHFFFAOYSA-N 483.578 5.833 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2c(-c3cccc(F)c3)csc2C(=O)Nc2ccccc2)c1 32984623 MYYWUGCBBAXZBM-UHFFFAOYSA-N 480.586 5.940 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)c(Cl)c1)c1ccccc1 33475454 LWEKNGRSPPLPNX-AWEZNQCLSA-N 497.375 5.190 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3O)nc2c1 38173230 KMQNEICASDBKDV-UHFFFAOYSA-N 497.576 6.512 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)[nH]n1 38655049 SUOMYBXOQZXRNG-UHFFFAOYSA-N 481.984 5.264 0 40 JKAB Cc1cc(Br)c(NC(=O)CN[C@H](C)C23CC4CC(CC(C4)C2)C3)c(Br)c1 40161489 FYZDLOIYYLKIRR-BUBBNXEVSA-N 484.276 5.653 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(OC(C)C)c3)cc2Cl)cc1 44901559 SZEGGQJFJCMSBR-UHFFFAOYSA-N 472.994 5.166 0 40 JKAB Cc1nc(C)c2c(C)c(C(=O)N3CCC(c4ncc(-c5ccc(F)c(F)c5)[nH]4)CC3)sc2n1 58130521 XQQVRIPMAZULGQ-UHFFFAOYSA-N 467.545 5.305 0 40 JKAB Clc1cccc(-c2nnn3c2nc(N2CCN(c4cccc(Cl)c4)CC2)c2ccccc23)c1 67262740 CJZXJYSDJXUZMS-UHFFFAOYSA-N 475.383 5.578 0 40 JKAB O=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)NC1CCN(Cc2ccc(F)cc2)CC1 95473322 KYVUZSJSHFBFAJ-JOCHJYFZSA-N 453.989 5.235 0 40 JKAB Cn1c(=O)c(C(=O)C[C@H](Nc2cccc3ccccc23)c2ccc3c(c2)OCO3)c(O)c2ccccc21 100362089 QZXRXLHJYSXYAG-QHCPKHFHSA-N 492.531 5.552 0 40 JKAB Cc1c(C)c2cc(Cl)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)cc2oc1=O 101344896 FOWKDSRPABLVDA-PUZFROQSSA-N 497.975 5.701 0 40 JKAB COc1ccccc1[C@@H]1C2=C(O)CC(C)(C)CC2=Nc2ccccc2N1C(=O)c1ccccc1 102498815 DKZVVIHBPPOYHU-HHHXNRCGSA-N 452.554 6.802 0 40 JKAB Cc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)Cc2ccc(Cl)cc2)o1 104149698 VDSVNJXZHCNPHN-HHHXNRCGSA-N 474.988 7.277 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 105007830 TXLBSHCMIHEEIS-RSDWARBZSA-N 459.011 5.095 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)C2=O)cc1 106781804 QYOIXIPPGHJRHW-STZFKDTASA-N 473.472 6.389 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3cccc(OCc4cccc5ccccc45)c3)C2=O)cc1 214496845 JQZNACROWFJEDL-WPWMEQJKSA-N 465.574 6.964 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 216292792 LGNUECXPNUWRQW-VWLOTQADSA-N 474.582 5.745 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 222508521 POMZGHMZHSVYCI-OAQYLSRUSA-N 467.462 5.808 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222674591 CXQGCDPRZPSRDQ-INIZCTEOSA-N 498.410 5.050 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 222679608 OWOGJWXJLOBCPS-GFCCVEGCSA-N 494.271 5.697 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(Br)cc4F)o3)N21 222714503 FGPNURGBBQYALD-LVXYXVKQSA-N 472.383 6.223 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc2C)cc1C 222933486 XFKGVLASQPDNAW-NRFANRHFSA-N 476.642 5.782 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC(C)(C)C 222944395 LJASFXFVOMJUOL-MRXNPFEDSA-N 451.394 5.013 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(Cl)cc1 223132156 DKVVEJRIZOMPQM-RUZDIDTESA-N 481.061 5.517 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(OC3CCCC3)cc2)cc1OC 223132740 MPUMJMBTJMDXEP-QJOMJCCJSA-N 492.597 5.496 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 223136768 ZLKHDNMQNBMVQV-OAQYLSRUSA-N 491.495 5.404 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 223401732 FWGZWTBHHMUGLW-FQEVSTJZSA-N 451.394 5.094 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 223417777 HTBMIKJKEMVYRI-QDPGVEIFSA-N 491.075 6.136 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 223419469 BAKYJOHJEIHWRW-IBGZPJMESA-N 485.455 6.413 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1Cl 223527603 CMRVTWRUMSPXEL-DHIUTWEWSA-N 463.969 5.233 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(C)cc2)o1 223719092 UPBFTRXENFRVJT-DHIUTWEWSA-N 467.616 5.060 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 223778639 SPFAMQYUXYLYDD-DQEYMECFSA-N 476.001 6.489 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)cc1 223790280 XKDLTJJDMPFENA-FTJBHMTQSA-N 470.598 5.457 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 223933950 AYQVOSFXMYZGET-HSZRJFAPSA-N 493.475 6.021 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)cc1 223942854 XJTLASDCJPYJNA-VSGBNLITSA-N 495.652 5.194 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 224067322 CXLRYQSLEKAZPU-HHHXNRCGSA-N 474.670 5.562 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)ccc1NC(=O)C(C)C 224086993 PXJMSBRKUBBBDP-BJKOFHAPSA-N 475.662 5.718 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 224099181 JMALDENPZJCZAV-VWLOTQADSA-N 480.630 5.083 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224115986 FFMVPLMSOQBFAA-QHCPKHFHSA-N 477.045 5.579 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccccc1Cl 224135188 WGPBUTLBUPCPCM-UHFFFAOYSA-N 470.274 6.852 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1C 224265717 OBPCAEIBOBSZGJ-WUFINQPMSA-N 466.654 6.342 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc1OCC 224271801 XQOCENGWKRDLKC-HXUWFJFHSA-N 489.056 5.260 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1cc(C)cc(C)c1C 224281436 IEGOJAIVZCYMNR-UHFFFAOYSA-N 462.565 5.301 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1COc1cccc2ccccc12 224302816 VKCDVBTUKBSNEB-UHFFFAOYSA-N 451.444 6.699 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 224326669 DRMDAPNVYCVXMS-XMMPIXPASA-N 473.082 5.748 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 224330080 VVAURXKBQPSXHY-MHZLTWQESA-N 460.593 5.151 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1CSc1ccc(C)cc1 224337649 LULSMZKNZJGTNE-UHFFFAOYSA-N 460.368 6.450 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 224340194 UTKDLXHQDRFFMX-HXUWFJFHSA-N 495.845 5.042 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224340386 IRFIOWSNISSWTR-KRWDZBQOSA-N 499.866 5.832 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 224345545 LEFTWBCPANNYRT-LOSJGSFVSA-N 468.582 5.310 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2cc3c(cc2OC)CCCC3)c1 224353388 NYTORAZYMHXMMG-UHFFFAOYSA-N 473.978 5.829 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)n1-c1cccnc1 224362669 FJYIAUJXJCLHKM-CLJLJLNGSA-N 453.615 5.876 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F 224458518 ZTGSTLSHQAJAAI-VWLOTQADSA-N 464.556 5.062 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccccc2)N1c1ccc(Br)cc1 224503810 DXXDZBSHWFBZKQ-GOTSBHOMSA-N 475.415 5.812 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 224615870 VJWJFKOFIBBADL-XZOQPEGZSA-N 480.014 6.362 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 224690616 PJSNCDXYJGGYPD-XMMPIXPASA-N 459.030 5.387 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224840964 WSVISBQKONIXQY-MHZLTWQESA-N 492.660 5.532 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224976675 MHSYHJTXYDMLET-HHHXNRCGSA-N 490.619 5.294 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 225134931 DVXCYUKBHSMBQD-HZPDHXFCSA-N 453.435 5.418 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1C 225232835 VOPZUOHGLBMUCS-LJQANCHMSA-N 491.495 5.324 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(F)cc1 225312696 SGAZAWQMKRVFKO-HHHXNRCGSA-N 476.592 5.069 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225606351 YQXKYZCBXKTIKM-NTKDMRAZSA-N 459.030 5.564 0 40 JKAB CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c2ccccc2O1 225701228 QVMXLQRTVLPJCD-GOSISDBHSA-N 460.621 5.005 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 225744677 RTTUWXKFEZCISW-HKBQPEDESA-N 492.663 6.185 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1Cl 225784834 GOSHJOCNVDFNQK-UHFFFAOYSA-N 479.410 5.527 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1 253500590 XVYMUPJACHGULJ-AOYPEHQESA-N 492.668 5.571 0 40 JKAB CC(C)=CCC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 255260736 QFPLAAZRZNKRRY-QPOZJWKMSA-N 454.695 7.320 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)C1 257218311 DCPROADPEKCKNK-JWQCQUIFSA-N 485.411 5.378 0 40 JKAB CC[C@@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(Cl)ccc1C)S(C)(=O)=O 260761940 FGIFECJRVXMIMD-SFTDATJTSA-N 493.069 5.392 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1)S(C)(=O)=O 260912451 AYUUVERRNWPFAF-JOCHJYFZSA-N 490.669 5.639 0 40 JKAB CCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(OCC)cc3)c(C)s2)n1CC 408560778 OYGWADYVLHIYGQ-UHFFFAOYSA-N 459.641 5.202 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 408594174 GQVXVKNVUWCASB-UHFFFAOYSA-N 486.519 5.780 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Cl)cc1C(F)(F)F 408622781 RDVJWLFXFIAZLV-UHFFFAOYSA-N 486.874 5.332 0 40 JKAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2cccc(C(=O)Nc3ccc(C)cc3C)c2)CC1=O 408640435 HXNWOKSZGDHFOQ-LJQANCHMSA-N 491.975 5.209 0 40 JKAB Cc1c(NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)ccc(Br)c1Cl 408647735 VLTPVJYYTZOVCM-JTQLQIEISA-N 476.585 5.709 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)cc1 408689589 YRFAUUWKQPBTOU-QFIPXVFZSA-N 467.801 6.743 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2ccc(F)cc2)cc1 408697980 KPDSQBOEKQBOBI-UHFFFAOYSA-N 450.901 5.686 0 40 JKAB CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 408734875 GONFSRMBIJPOCM-ZKKFKWFVSA-N 467.874 5.930 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2cccc(C)c2C)cc1 409026615 UOSRJZQNXUQYDH-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=O)N(c4ccccc4Cl)C3=O)c2c1 409062183 PEELXJXVEMSSEM-HMAPJEAMSA-N 453.947 6.532 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)Cc2ccccc2Cl)cc1 409065882 VBIGIKNLMGZTAX-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CC(C)CN1C(=O)S/C(=C\c2cn(CCOc3ccc(OC(C)C)cc3)c3ccccc23)C1=O 409135491 RLJFDSCKKLAOIU-MYYYXRDXSA-N 478.614 6.200 0 40 JKAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)N2NC=NC2=N1 409182494 LPLKFLTXSWJGEO-DEOSSOPVSA-N 496.995 5.194 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2Br)cc1 409240687 LTOZGTVAFIBDFY-HYARGMPZSA-N 477.358 5.429 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 409337811 WNIRDPOAVPSUTD-HKKFXGGESA-N 487.433 6.207 0 40 JKAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)cc3)C2=O)cc1 409339906 ZQNQSHCQXLWNRL-WOJGMQOQSA-N 459.365 5.248 0 40 JKAB O=C1S/C(=C\c2cccc(OCCOc3ccccc3)c2)C(=O)N1c1ccc(Cl)cc1 409359296 MYHGNPJNHOVLBO-JWGURIENSA-N 451.931 6.039 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)Nc3cnn(Cc4ccncc4)c3)cc12 503825812 FYGIUWKJEHKMMD-UHFFFAOYSA-N 462.966 5.000 0 40 JKAB CC[C@@H]1c2ccsc2CCN1C(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 519501025 BVUYPCQHJCRGEV-JOCHJYFZSA-N 480.033 6.422 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(C(C)C)ccc2OCC(=O)O)cc1-c1cccc(F)c1 585265038 SBTUFVGMOAIARD-UHFFFAOYSA-N 474.532 6.000 0 40 JKAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1ccccc1C(F)(F)F 643566346 JHCQMZONKPFEMJ-OAQYLSRUSA-N 462.512 5.117 0 40 JKAB COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1Cl 1965885738 NZXSWCLCRDCHGN-UHFFFAOYSA-N 479.024 6.798 0 40 JKAB CC(C)(C)OC(=O)N1CCO[C@@H](c2cccc(Nc3ncc(Cc4ccccc4)s3)n2)C1 2037835860 DFSOHRIPZXMJER-HXUWFJFHSA-N 452.580 5.181 0 40 JKAB COc1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2cc(C)ccc2C)cc1OC 720666 PAXAERPSOZIFMG-LOSJGSFVSA-N 451.950 5.818 0 40 JKAB COc1cc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(OC)cc1Cl 883856 TXFNKWDHICRTAE-UHFFFAOYSA-N 483.899 5.564 0 40 JKAB Cc1ccc(N(CCOC(=O)c2ccc(C(C)(C)C)cc2)C2=NS(=O)(=O)c3ccccc32)cc1 977604 WFWYMGLPVCKPQX-UHFFFAOYSA-N 476.598 5.105 0 40 JKAB CCOc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1cnccn1 1331946 WMDKQZMAURBYLV-AREMUKBSSA-N 484.531 5.037 0 40 JKAB CCCCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1903177 GHFVWUCVNIFHQP-SFHVURJKSA-N 468.648 5.144 0 40 JKAB COc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(Cl)c1OCc1ccccc1Cl 2061441 GHUUPEQGVUEPRR-YVLHZVERSA-N 460.338 5.987 0 40 JKAB CCCCCCc1cc2cc(-c3csc(Nc4ccc(C(=O)OCC)cc4)n3)c(=O)oc2cc1O 2063636 ILIQTWIYCMJNJF-UHFFFAOYSA-N 492.597 6.665 0 40 JKAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3cccc(I)c3)c2c1 2073169 QLHOSGUEKSWOOK-UHFFFAOYSA-N 464.306 6.067 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(c2ccc(Br)cc2C)C4)cc1 2120868 CNVSMNJUYCEHPQ-UHFFFAOYSA-N 478.342 5.896 0 40 JKAB biogenic CC(C)c1ccc(OCC(=O)NC(=S)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)cc1 2145351 XZPXQOVMAMFAGO-UHFFFAOYSA-N 495.608 5.589 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccccc3F)sc2c1 2205057 HWKYUNAZKOXBDZ-JOCHJYFZSA-N 472.497 5.690 0 40 JKAB O=c1oc2c(Cl)cc(Cl)cc2cc1-c1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1 2207826 AMVIGUQJXKFUPS-UHFFFAOYSA-N 462.357 7.462 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1ccc(Cl)c(C(F)(F)F)c1 2359459 RTRNFGWXNRYWPK-UHFFFAOYSA-N 493.898 5.384 0 40 JKAB COc1ccc([C@H](Nc2ccccc2)[P@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1 2392319 WHERADOQGLYDQG-XQJOSWFISA-N 478.573 6.825 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc(F)c(F)c1 2432881 IFQRHNJEDFUIQG-UHFFFAOYSA-N 490.919 5.161 0 40 JKAB c1ccc(Cc2nc3c4c(-c5ccccc5)c(-c5ccccc5)n(Cc5ccco5)c4ncn3n2)cc1 2437552 RHTXZMWSAVMUNA-UHFFFAOYSA-N 481.559 6.645 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2cccc(C)c2)cc1 2454040 LFESGNMUIULGJK-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C)C4)cc1C 2606519 BOOZUBDVUZQREF-INIZCTEOSA-N 489.666 5.920 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2cccc(C)c2)cc1 2715929 NQTJDQQFUICMLC-UHFFFAOYSA-N 455.539 5.480 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccc(OC)cc3)c3ccccc3n2)cc1 2768928 FARQAIPCSZQAGU-FQEVSTJZSA-N 454.570 6.580 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1ccc(Br)cc1 3244579 OOQVZLSVDWJUEX-UHFFFAOYSA-N 476.417 6.085 0 40 JKAB O=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)Nc1c(Cl)cccc1Cl 3264161 JBLWHHLBDSHOCT-UHFFFAOYSA-N 468.258 6.475 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F 3293698 FYJUIPOSCAXTRZ-UHFFFAOYSA-N 492.595 6.132 0 40 JKAB CCOCCCn1c(SCc2cc(=O)oc3cc(C)ccc23)nnc1-c1ccc(Cl)cc1 3295562 BTOHPLBWXVXFRT-UHFFFAOYSA-N 469.994 5.732 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)n1-c1ccc(Cl)cc1 3298140 YDVSAQAACRKSBV-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB Cc1cccc(OCCSC2=N/C(=C/c3ccco3)C(=O)N2c2ccc(OC(F)F)cc2)c1 3319261 WUIDWUOWJWJVPG-RCCKNPSSSA-N 470.497 5.745 0 40 JKAB Cc1ccc(Sc2ccc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)cc2)c(C)c1 3344559 IDRQSRPAKYSCFJ-UHFFFAOYSA-N 477.589 6.406 0 40 JKAB COc1cc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)ccc1OCc1ccccc1 3353898 SJUMAYYDEOWOBP-UHFFFAOYSA-N 466.537 6.087 0 40 JKAB CCc1ccc2nc(NC(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)sc2c1 3371478 BITUEZUWLYVRNU-UHFFFAOYSA-N 451.621 5.335 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccc(Cl)cc1 3405109 LRXWHMWXFFVGMS-UHFFFAOYSA-N 479.030 6.540 0 40 JKAB O=C(CSc1ncccc1C(=O)Nc1nc2ccccc2s1)Nc1ccccc1OC(F)F 3419510 YCMVUHHYZNNNMJ-UHFFFAOYSA-N 486.525 5.276 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccccc1 3563011 FNWXYAUSTADROJ-QFIPXVFZSA-N 475.526 5.336 0 40 JKAB Cc1ccc(C2=N/C(=C/c3ccccc3OC(=O)c3ccccc3Br)C(=O)O2)cc1 3671074 LDYVFJXXFNDSNU-XSFVSMFZSA-N 462.299 5.321 0 40 JKAB O=C(NCCCCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 5496973 VRICXTOVZHGVEU-UHFFFAOYSA-N 468.726 5.992 0 40 JKAB CC(C)(C)[C@H]1CC[C@@H]2c3c([nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2C1 5957646 IKTVSAXCEBKIPT-KPWLDSHBSA-N 470.569 5.699 0 40 JKAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1 6135585 YIQVKRINOMJEAI-UHFFFAOYSA-N 469.920 5.313 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2Cl)n1-c1ccccc1 6177089 VHKMRKMNTXUYSG-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB Brc1cccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)[nH]2)c1 8408061 UABMIMOULBLLMT-UHFFFAOYSA-N 467.366 7.966 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1O[C@H](C)CC 8439201 MCPHHFQQFQTOTO-NWGMWSOJSA-N 472.538 5.077 0 40 JKAB CCOc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)CN(Cc1ccccc1)CC3 8599332 PTCPRKYDWZFHRJ-UHFFFAOYSA-N 458.587 5.088 0 40 JKAB Nn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccccc1Cl 8647437 MFKSQAMHZMWRCJ-UHFFFAOYSA-N 465.991 5.234 0 40 JKAB CCc1ccc(NCc2cc3cc(OC)c(OC)cc3n(CC(=O)Nc3cc(C)cc(C)c3)c2=O)cc1 8756967 FJWQZKPGNXXSNO-UHFFFAOYSA-N 499.611 5.449 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1 8833360 ZHEUEIKKMACCSH-UHFFFAOYSA-N 492.604 6.244 0 40 JKAB CCCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)c1 8845507 BQJSOJNVCSWRIN-MUUNZHRXSA-N 497.551 5.435 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(C)cc2C)CC1=O 8871297 MCXOVUYDRHBZNF-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2ccccc2C)CC1=O 8871349 NJQFPTQKIGKKEG-HSZRJFAPSA-N 483.612 6.123 0 40 JKAB CCn1c(Sc2c(O)nc3ccc(F)cc3c2-c2ccc(Cl)cc2)nnc1-c1ccccc1 8892165 PBTDNGWMIICBQL-UHFFFAOYSA-N 476.964 6.830 0 40 JKAB O=C(NC(=S)Nc1ccc(C(=O)OC2CCCCC2)cc1)c1ccc(Cl)c(Cl)c1 8904161 XEBPTRSMIHTCHW-UHFFFAOYSA-N 451.375 5.610 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(Cl)c4Cl)o2)N3)C1 8919605 JNUNLIUBKXRGAJ-MCMMXHMISA-N 489.468 8.285 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4ccc(Cl)cc4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1 9019819 NUARSRIUBWIUCH-NRFANRHFSA-N 486.355 5.483 0 40 JKAB CC(=O)Nc1cccc(Oc2nc(-c3cccnc3)nc3sc(C)c(-c4ccccc4)c23)c1 9124921 KMEQTFMLRVPXQW-UHFFFAOYSA-N 452.539 6.479 0 40 JKAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 9166764 QPZBZKYHAKUULG-UHFFFAOYSA-N 479.558 5.185 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)n1 9193049 MOCUXFLUFUONJB-HSZRJFAPSA-N 489.369 6.132 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc(C)cc5)nc4c32)cc1 9359407 ISMHHIFEPISWKV-RUZDIDTESA-N 470.532 6.547 0 40 JKAB C[C@@H](NC(=O)c1cccc(Br)c1)c1nc2ccccc2n1Cc1ccccc1F 9370134 CNEXUBWEZHRCAC-OAHLLOKOSA-N 452.327 5.477 0 40 JKAB CCn1c(SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)nnc1-c1cccs1 9415521 QJDVTAOQLRAXSC-LJQANCHMSA-N 458.609 5.225 0 40 JKAB O=c1c2c3c(sc2n(Cc2ccc(Cl)cc2Cl)c(=O)n1-c1cccc(Cl)c1)CCCC3 9428509 JWHGDPFERLWCNS-UHFFFAOYSA-N 491.827 6.101 0 40 JKAB Cc1nc(NC(=O)CSc2nnc(-c3ccccc3F)n2CC(C)C)c(Cl)cc1Cl 9478099 UKTLVWVNNQHTOH-UHFFFAOYSA-N 468.385 5.481 0 40 JKAB CCn1c(CN2CCCCCC2=O)nnc1SCc1cn(-c2ccccc2)nc1-c1ccccc1 9503278 RNFKUWAEHSVMQA-UHFFFAOYSA-N 486.645 5.346 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12)c1ccc(Br)cc1 9518469 DEEXMNDFGRPAJM-UHFFFAOYSA-N 479.286 5.429 0 40 JKAB Clc1ccc(-c2nnc(SCc3nc(-c4cccc(Cl)c4)no3)n2C[C@H]2CCCO2)cc1 9578993 ZVQGWHUZKMOXBV-GOSISDBHSA-N 488.400 5.773 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cc1F 9585910 KHLHWGUZTXIGAU-UHFFFAOYSA-N 456.930 5.418 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9596050 FFIJVHVNYLXNQK-UHFFFAOYSA-N 454.578 5.045 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1 9671227 HDHRUJXWVVGBBX-VWLOTQADSA-N 455.537 5.603 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)N3CCC(c4nc5ccccc5s4)CC3)o2)c1 9754685 GYMKPNYFXJKASW-UHFFFAOYSA-N 480.615 5.065 0 40 JKAB C[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 9777529 WENCKAUDAMOZMJ-MNOVXSKESA-N 457.408 5.408 0 40 JKAB COc1ccc(CNc2nnc(SCC(=O)N3CC[C@H](C)Sc4ccccc43)s2)cc1 9862227 LNAJPSORQPHSRE-HNNXBMFYSA-N 472.661 5.168 0 40 JKAB COc1ccc(C(=O)n2nc(NCc3ccccc3Cl)nc2NCc2ccccc2Cl)cc1 9948580 PRENLZHBTFPIHJ-UHFFFAOYSA-N 482.371 5.506 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3c4ccccc4C[C@@H]3C)ccc2Cl)c1C 10112466 CRKZAGOXFRBHLD-INIZCTEOSA-N 454.979 5.349 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Cl)cc2C)cc1Cl 10119215 KRNRUNRNRLWAKC-UHFFFAOYSA-N 453.325 6.052 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 10366047 QHSFMJGLAOEWOI-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB CCCc1n[nH]c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccc(OC)cc2)n1 11463362 YXVGWGSEILASCR-DEOSSOPVSA-N 485.613 5.389 0 40 JKAB O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(C(=O)c2ccccc2)cc1 11847408 KPJNWPFODBDZOD-UHFFFAOYSA-N 452.491 5.400 0 40 JKAB CCOc1ccc(C2=NNC(c3ccccc3)=Nc3ccc(Br)cc32)cc1OCC 12487093 OOOMZNGSHYRUOH-UHFFFAOYSA-N 464.363 5.680 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCOc2ccc(Cl)cc2)CN1Cc1ccc(F)cc1 12539566 XMCGKEUGZMEAMF-LJQANCHMSA-N 463.940 5.424 0 40 JKAB C[C@H](NC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2)C12CC3CC(CC(C3)C1)C2 12542193 SOPQLEUSDXUFKI-GBDSAGLOSA-N 479.668 6.128 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nccn2-c2ccccc2C(C)C)oc(C)c1C(C)=O 12628097 AOWBQCXQGSSBNU-UHFFFAOYSA-N 469.563 5.007 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c(C)n1CCC(C)C 12683034 STOHUGHTRSPJFN-UHFFFAOYSA-N 487.522 6.348 0 40 JKAB COc1ccc(NC(=O)[C@@H](Sc2nnc(N3CCCCC3)n2C2CC2)c2ccccc2)cc1Cl 12698186 BFAODTYQQSZSLG-QFIPXVFZSA-N 498.052 5.737 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C[C@H]2CCCO2)cc1 12774184 XJMWMCWYYWBHJC-QGZVFWFLSA-N 493.416 5.170 0 40 JKAB O=C(CSc1nc2ccccc2s1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 12783776 MNDMACITMUEFTB-UHFFFAOYSA-N 456.980 5.283 0 40 JKAB CCOCCCn1c(SCc2nnc(-c3ccccc3Cl)o2)nc2cc(Cl)ccc2c1=O 12800871 FVNUTRCZMFSWNC-UHFFFAOYSA-N 491.400 5.472 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1 12911509 PBGNTGKKDYSKPS-UHFFFAOYSA-N 486.399 5.267 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Cn1c(C)cc(-c2csc(C)n2)c1C 12935880 HBWLKHDZMQSRPT-UHFFFAOYSA-N 479.433 5.331 0 40 JKAB CN(CC(=O)Nc1ccccc1Br)CC(=O)Nc1ccccc1Sc1ccccc1 12976805 XTYUXAVGBGCVPC-UHFFFAOYSA-N 484.419 5.109 0 40 JKAB CCc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3cccs3)C2)cc1 13027655 PHYBCRAOMRPZPN-SANMLTNESA-N 495.051 7.930 0 40 JKAB CCc1cccc2c(C(=O)[C@@H](OC(=O)[C@@H]3CC(=O)N(c4ccccc4OC)C3)c3ccccc3)c[nH]c12 13073691 VABGEABXZXNAKX-PBBNMVCDSA-N 496.563 5.259 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2cccc3ccccc23)ccc1C 13133902 KMVJVHIAQZTNEM-UHFFFAOYSA-N 460.555 5.139 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)/C=C/c2cc(OC)ccc2OC)c1 13146156 TXUTUJUTBUGLJS-KPKJPENVSA-N 473.447 6.175 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cc1cccs1 13498082 LPZIBJURRKIWEY-VWLOTQADSA-N 450.579 5.259 0 40 JKAB Cc1cc2cc(CN(CCc3ccccc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C 13498853 AGSLGVJCJUTKLX-SANMLTNESA-N 486.664 5.328 0 40 JKAB CC(=O)c1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 13502304 XWXDIKOBGYYDKN-AREMUKBSSA-N 473.548 5.260 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3nc2Cl)C(=O)c2ccccc2F)cc1OC 13561980 GKJUPQLCFJUWBM-UHFFFAOYSA-N 492.978 6.504 0 40 JKAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1c(Cl)cccc1Cl 13844361 VNQNKWJGANWRHQ-UHFFFAOYSA-N 492.215 5.739 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1cccc(Br)c1 14095122 PMGPPSJZASPKMI-UHFFFAOYSA-N 453.365 5.499 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 14291025 GKHXTJPQLPVRCR-UHFFFAOYSA-N 489.959 5.066 0 40 JKAB CCC[C@H](CNC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 14358449 JUEIJUVSIHDAES-MRXNPFEDSA-N 484.807 5.853 0 40 JKAB Cc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccccc2)c(C)c1 14413684 XVOZNDVIHZXPQR-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3cc(C)n(C4CC4)c3C)nnc2-c2ccncc2)cc1C 15019405 ROMSNELTTDHRKN-UHFFFAOYSA-N 457.603 5.674 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)c2)cc1 15940646 OMSKQOOTJVSACN-UHFFFAOYSA-N 457.555 5.034 0 40 JKAB CC[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 15945451 FHTKIQIEDRTGJA-YUNKPMOVSA-N 457.393 6.714 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1 16284335 ZHTXCNNLFXCCOV-RUDMXATFSA-N 483.355 5.705 0 40 JKAB O=C(CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1cccc2ccccc12 16451261 IFGMKOAYLPGNFG-MUUNZHRXSA-N 471.940 6.379 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)NN1C 16682616 JWLCIAGIGZRFMU-HSZRJFAPSA-N 499.398 5.404 0 40 JKAB CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1 16688606 BCCDNWLCHUHZCM-JOCHJYFZSA-N 456.380 5.250 0 40 JKAB CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1 16751147 DHHSZGLQCQLMMS-AREMUKBSSA-N 469.537 5.726 0 40 JKAB CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc3ccccc3c2)c2cc(Br)ccc21 17083394 CDRFZIWUJJGZIN-XMMPIXPASA-N 452.348 5.210 0 40 JKAB CCOC(=O)c1c(N/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=O)c3ccccc32)sc(C)c1C 18083558 QSAQXOADAQYTQM-HYARGMPZSA-N 474.582 5.798 0 40 JKAB COc1cccc(NC(=O)N2CCC3(CC2)N=C(SCc2ccccc2)C(c2ccccc2)=N3)c1 20578220 ZZLBYJFQLMDWPT-UHFFFAOYSA-N 484.625 5.854 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2s1 21595546 DMZZHWUDRKCJOR-UHFFFAOYSA-N 453.376 5.078 0 40 JKAB CCOc1cc(CNCCN(CC)CC)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22075670 ROMQJFURYACNQD-UHFFFAOYSA-N 459.845 6.056 0 40 JKAB COc1cc(CNC2CCCCCCC2)cc(Br)c1OCc1ccccc1F 22076319 KBOVPQPYEVVHAO-UHFFFAOYSA-N 450.392 6.378 0 40 JKAB CCn1c(SCc2cc(-c3ccccc3OC)no2)nc2sc3c(c2c1=O)CCCC3 26253230 RMTKPVYSCNORSH-UHFFFAOYSA-N 453.589 5.313 0 40 JKAB CCc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cc(Cl)ccc4OC)C3)nc3ccccc32)cc1 27789089 RHNXBMGUVFBIEH-HXUWFJFHSA-N 490.003 5.860 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)c3cccc4cccc2c34)cc1 28914511 WLYDJQISWNYVDZ-AREMUKBSSA-N 461.521 5.187 0 40 JKAB CC[C@@H](C)c1ccccc1OCCCn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 31903648 USBPYXDOYXLHEV-RPWUZVMVSA-N 481.640 6.848 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)cc1C 33018278 UWZZOUDSIYFFHZ-UHFFFAOYSA-N 476.627 6.596 0 40 JKAB Cc1cc(C)cc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)c1 33018290 SELUCNFHGYTJJU-UHFFFAOYSA-N 476.627 6.596 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cn(Cc4cccc(C)c4)c4ccccc34)C2=O)o1 33551603 XHZSDITUOHQVIG-ZMOGYAJESA-N 486.549 5.614 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3C)c(Br)c2)cc1 33600657 XIGXRTZOCCIQJY-UHFFFAOYSA-N 455.352 5.396 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 33734842 BRFMDMUVXNQTLT-QGZVFWFLSA-N 463.386 5.186 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc4ccccc34)C2=O)cc1Cl 33850665 GLFNGYCDVIHIHL-RGVLZGJSSA-N 452.919 5.177 0 40 JKAB C[C@]12CC[C@@H]3c4ccc(O[C@@H]5CCCCO5)cc4[C@@H](O)C[C@H]3[C@@H]1CC[C@@H]2O[C@H]1CCCCO1 34609768 MCLZNKNXAOPACD-WVINOQRPSA-N 456.623 5.851 0 40 JKAB in-vitro Clc1ccc2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1[C@H](c1ccccc1Cl)O2 35085416 QXVWPEUVPBDJGE-UNMCSNQZSA-N 474.185 6.998 0 40 JKAB CCOc1cccc2sc(N(CCn3nc(C)cc3C)C(=O)c3nc4ccccc4s3)nc12 35597625 YIJFFMFNHGMOCJ-UHFFFAOYSA-N 477.615 5.465 0 40 JKAB O=C(COC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)Nc1ccccc1-c1ccccc1 39622569 GHJFEHMTFQMYIN-DQEYMECFSA-N 482.580 5.231 0 40 JKAB Cc1noc(-c2ccc(Cl)cc2)c1C(=O)Nc1c(C(=O)Nc2ccc(F)cc2)oc2ccccc12 41097236 LJPLTHKAASQMRG-UHFFFAOYSA-N 489.890 6.693 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(OC(F)F)cc2)cc1 44088179 FUAOCQBEGVAMMG-UHFFFAOYSA-N 499.970 6.833 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cccc(Cl)c2C)cc1 44802817 OGRXDLIBSBBVRD-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CCc1ccc(NC(=O)COc2ccc(-c3ccc(I)cc3)cc2)cc1 48303340 WYNSOPJGLQULDE-UHFFFAOYSA-N 457.311 5.538 0 40 JKAB COc1ccc(CCC(=O)Nc2cc(C(F)(F)F)ccc2NC(C)=O)cc1Br 48356101 FYVRWSXWINHPHW-UHFFFAOYSA-N 459.262 5.006 0 40 JKAB CCN1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(C(C)(C)C)cc3)cc2Cl)CC1 57315957 RPQQPGFHRKVVJE-UHFFFAOYSA-N 458.046 5.576 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)cc1 59372709 DPGGBJAWSFEQMS-ZUAJZXQQSA-N 494.638 5.115 0 40 JKAB O=C(c1ccccc1O)N1[C@@H](c2ccccc2)Oc2c(ccc3cccnc23)[C@H]1c1ccccc1 59382527 VUMPVVNIYMXIOY-POURPWNDSA-N 458.517 6.263 0 40 JKAB C[C@H](CN1CCN(C(=O)c2cccc(Cl)c2Cl)CC1)OC(=O)c1cccc(Cl)c1Cl 69894311 SRSDKBNELJUZER-CYBMUJFWSA-N 490.214 5.304 0 40 JKAB COc1cccc(C2=NN(C(=O)C(C)(C)C)[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1 95116781 ZZRVIXAOODORNL-HHHXNRCGSA-N 478.596 6.272 0 40 JKAB COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2ccccc2Cl)[C@H]3c2ccc(OC)cc2)cc1 96400877 QEARSRXYQSDBRK-FCTMDRQJSA-N 486.999 6.794 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@@H]4C)c(Cl)c3N2)cc1 102681102 YOETVQNKBADGSU-MGBSGCIJSA-N 470.923 5.609 0 40 JKAB O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1cccc2ccccc12 106118712 SKLXVCLSCBKHRE-UHFFFAOYSA-N 485.952 5.421 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(Cl)c3)C2=O)cc1 106706808 JIERZZUOPSLUNB-QRVIBDJDSA-N 484.404 7.117 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)c1 108030492 AMOKGKVBINBOCP-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=C([N+](=O)[O-])C[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118913056 HBNDZPJHNAAEAB-HLWLMNQNSA-N 473.698 7.564 0 40 JKAB O=C(c1ccccc1)[C@H](OC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1 195529805 OXVYGEIGIWIHMI-LXYVVVQHSA-N 453.376 5.888 0 40 JKAB CCOc1ccc(-c2cnc(NCc3cc(OC)c(OC)c(OC)c3)n2C[C@H](C)CC)cc1 199414318 LQCGCECNNBRDQO-GOSISDBHSA-N 453.583 5.633 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 222496604 IINIACAKBGULMB-OPAMFIHVSA-N 465.421 5.267 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 222535826 DGUGGIWYBBMZRQ-DEOSSOPVSA-N 457.058 5.902 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222579972 YDZUZRFRXOVAGE-SSEXGKCCSA-N 484.684 5.902 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 222786732 BNEFBAOVMWVLDV-INIZCTEOSA-N 467.462 5.808 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 222905232 BOLBDWOOEWSINA-HNNXBMFYSA-N 453.435 5.418 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223118155 VRAYQELTWVSTRR-DNQXCXABSA-N 452.023 6.609 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1cccc2ccccc12 223266550 JXLAHFXMNHZPBV-SSEXGKCCSA-N 478.636 5.857 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 223303925 RGPGLMRQXKARDY-HSZRJFAPSA-N 485.411 5.148 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223318264 HUPZZVPCHDZGNC-MRXNPFEDSA-N 485.839 5.668 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 223374204 VTLNWLNGDMQWKP-SFHVURJKSA-N 493.475 6.003 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n(-c2ccccc2)c1C 223405121 ZYXNCHKKDFDDRW-KAYWLYCHSA-N 452.627 5.970 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 223420489 OJICMZAEHJCYMV-HNNXBMFYSA-N 471.812 5.359 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 223483688 SIFLFRXENZSINU-IRPSRAIASA-N 470.657 5.709 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 223594631 VLUMFZRXEDCTKQ-FQRUVTKNSA-N 481.011 5.576 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 223657060 CNOOIWHKYLFHSL-HSZRJFAPSA-N 461.071 5.605 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1F 223709423 GJJJCHWKXNLHIR-FQRUVTKNSA-N 464.556 5.062 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223756346 LPZIKJPHEKONQH-CLJLJLNGSA-N 460.647 6.191 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OCC)cc3)o2)cc1 223833306 KSXXNNQYMTZOBJ-SXOMAYOGSA-N 485.609 6.316 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 224018600 WBRBHKSZTOMZTQ-AREMUKBSSA-N 478.633 5.225 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1ccc(N2Cc3ccccc3C2)nc1 224023434 XPBILBGZKDRLHI-UHFFFAOYSA-N 479.049 5.290 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 224112114 CPBAJXWMQPMYIQ-NDEPHWFRSA-N 488.697 5.703 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224242403 VJWROOOAILKTTF-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 224324315 JSIDYINJDNGAQT-SANMLTNESA-N 481.011 5.578 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)cc2C)cc1 224362574 GUEPDCNBJYMPNW-UHFFFAOYSA-N 499.017 5.528 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 224417978 SIDSHRNXVLIBRY-INIZCTEOSA-N 469.840 5.769 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224458135 WJTBGJKIZJFJDX-AREMUKBSSA-N 460.593 5.231 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1 224502717 ABBYKGWXVIZERJ-ULURBUQBSA-N 466.537 5.273 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 224621977 XGLVGNLISVRHAY-LJAQVGFWSA-N 470.657 6.097 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 224816840 JIDBBBIFHHUKLB-KRWDZBQOSA-N 463.405 5.238 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1C1CCCC1 224866878 WJLRFKQCISIQNL-DNQXCXABSA-N 467.038 6.151 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(F)c1 224877208 HLXDEYIVCFHSFW-GOTSBHOMSA-N 464.953 5.548 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1Cl 224968779 UURKPHGZNDOTOS-DNQXCXABSA-N 476.005 5.166 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224969753 VHXPFCPPEITGCN-QGZVFWFLSA-N 465.421 5.439 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)ccc1Cl 224976155 HXTUDOPYAQPYRF-SANMLTNESA-N 497.010 5.331 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 224981256 MTKXAMFQXAHWRD-SANMLTNESA-N 496.623 5.363 0 40 JKAB Cc1ccc(CSc2nnc(NC(=O)c3ccc(C)cc3I)s2)cc1 225032430 QANWMUCETUEAPT-UHFFFAOYSA-N 481.384 5.304 0 40 JKAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225446468 DYRHDWWBYVJYLD-MUUNZHRXSA-N 456.630 5.585 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225552995 IDOXFESEQRWXTF-WZONZLPQSA-N 495.516 6.257 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225609083 FSOAAYWJCLCJBS-CPJSRVTESA-N 457.058 6.118 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 225617833 MGAIWWHKCSIMQR-RUZDIDTESA-N 481.061 5.268 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225760319 XKGDXNWVLYAMDJ-MHZLTWQESA-N 460.593 5.089 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225801237 YLEZDUZEMBAHFP-UHFFFAOYSA-N 487.046 5.908 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccc(C(C)C)cc2)cc1 225878737 AXTZPPOPKQOBQR-UHFFFAOYSA-N 474.692 5.106 0 40 JKAB CC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)CC1 225934388 IWXUUZFQBKTMLR-UHFFFAOYSA-N 468.026 5.645 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)C1 225961582 ADIABCCPJYSQQF-HBMCJLEFSA-N 466.699 5.387 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(N2CCCCC2)cc(N2CCCCC2)n1 225982472 KCXKNRMADHQUDG-UHFFFAOYSA-N 492.737 5.646 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1nc(Cl)cc(N2CCCC2)n1 225989225 GXGYSELMEGXRCV-UHFFFAOYSA-N 464.466 5.572 0 40 JKAB Cc1ccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1C 226014271 DITWMFYWNPJTFH-UHFFFAOYSA-N 491.440 5.464 0 40 JKAB O=C(O)c1ccc([C@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1CCCc1ccccc1 257334552 YGKOPNYIHBQRTO-RUZDIDTESA-N 478.976 5.351 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCSc2ccc(Cl)cc2)cc1OC 408564295 VBZKOGAZQGHTKU-UHFFFAOYSA-N 499.032 5.451 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408647233 WSQMAVKCUFAELH-CQSZACIVSA-N 475.759 6.431 0 40 JKAB CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Br)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408687952 VJEGSDYQISXYDN-WOJBJXKFSA-N 487.781 5.001 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2cccc(C)c2C)cc1 408693805 FBJYIOSZPOWBRT-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(C)cc2)cc1 408696292 ZJEWSMYMKAPBSU-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2cccc(Cl)c2)cc1Cl 408698709 RRUGHEQPPFBEOO-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1cccc(C)c1 408775432 HFQZSTPIJVBTDR-ASZNLBCTSA-N 474.626 6.135 0 40 JKAB CC(C)(C)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 408785249 VISLGRWVGPARRE-ASSGYOTOSA-N 482.674 5.678 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(OCCC(=O)O)cc2)C1=O 408819257 YUMQYFPJVXYNQO-XDQGBWCSSA-N 465.595 5.594 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\N=C(c4ccc(Cl)c(Cl)c4)OC3=O)cc2)cc1 408924796 RFEZIGXDOFBVIQ-MTJSOVHGSA-N 488.348 5.414 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1O[C@@H](C)CC 409063960 ASYBADRGFILGBF-YRIIZNAFSA-N 491.357 5.257 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)Cc2cccc(C)c2)cc1 409065783 UDMIFXZCOYABCV-UHFFFAOYSA-N 458.583 5.286 0 40 JKAB O=C1/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)NC(=S)N1C1CCCCC1 409081350 NTIYINXSXGYTIN-MOSHPQCFSA-N 461.414 5.963 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccc(Cl)cc2)cc1C 409096715 DXFBFGXKQBRUDY-UHFFFAOYSA-N 484.850 7.259 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccc(Cl)cc2)cc1 409109034 ZWSZYELZNQYXBU-UHFFFAOYSA-N 477.033 6.498 0 40 JKAB Cc1ccccc1OCc1nn(CC(=O)Nc2nc(-c3ccccc3)c(C)s2)c(=S)o1 409165403 XWPPDCQQQUUTHL-UHFFFAOYSA-N 452.561 5.164 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c1 409177555 CAEHEFAECAZHFG-UHFFFAOYSA-N 456.567 6.024 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 409240212 KBKNUIFHALXNOD-LPYMAVHISA-N 462.933 5.329 0 40 JKAB COc1cc(CNc2cccc(C)c2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409253740 YEEHSIDTFVANOX-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)cc1 409315222 IBSYLGMSUDOONP-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCCn3ccnc3C)cc2)CC1 585273024 MRMQVVILQZIZKM-LJAQVGFWSA-N 477.649 5.419 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3ccc(C(=O)N4CCCC[C@H]4C)cc3)c3cnn(C(C)C)c3n2)c(C)o1 614938626 GBKALPAVKBQBMX-GOSISDBHSA-N 499.615 6.156 0 40 JKAB O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1ccccc1Cl)CC2 643558122 JOVDSQAMOAWNKG-UHFFFAOYSA-N 475.416 5.599 0 40 JKAB O=C1NC[C@@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)c1ccc(F)cc1)C2 643558557 FNPWDXAWQVGEIU-RUZDIDTESA-N 458.961 5.084 0 40 JKAB COCC(=O)N1CCCCCCCCN(Cc2cccc(OC)c2OC)Cc2ccccc21 643558802 RZLYISFQWOLAKL-UHFFFAOYSA-N 454.611 5.040 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCC[C@@H]3CCCN(C)C3)ccc21 643573180 NWWWRBWYODOEDN-SANMLTNESA-N 498.756 5.313 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 1848355818 VKRWJHGPODDICH-JOCHJYFZSA-N 470.544 5.284 0 40 JKAB O=C(OCc1ccccc1)N1CCNC[C@@H](Cc2cccc(Nc3ncc(-c4ccccc4)s3)n2)C1 2037845778 KZZJYCPIKHPPAG-JOCHJYFZSA-N 499.640 5.349 0 40 JKAB COc1ccc(-c2coc3cc(OCCCCCC(=O)OCCCCCC(=O)O)ccc3c2=O)cc1 2060993789 WCMWJYGEWHQKOM-UHFFFAOYSA-N 496.556 5.596 0 40 JKAB CC(C)(C)c1cc(Br)ccc1OCOc1ccc(Br)cc1C(C)(C)C 2362803816 PCRXHLXQGBIXSJ-UHFFFAOYSA-N 470.245 7.222 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)cc2)cc1 651515 PUFVDCJAVAZKSL-BJKOFHAPSA-N 460.896 5.292 0 40 JKAB Cc1nc(S[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)c2c3c(sc2n1)CCCC3 706750 VSQFFQDTRLVWFB-IBGZPJMESA-N 469.607 5.331 0 40 JKAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCc2ccccc21 866836 WTIVDHIAXKANES-PXNSSMCTSA-N 495.332 6.443 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2Cc2ccccc2)cc1 874129 GHRDHHPVUCVHOM-UHFFFAOYSA-N 458.587 5.350 0 40 JKAB CCn1c(CNc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1ccccc1Cl 976321 VTVRLSRXDJGKLX-UHFFFAOYSA-N 470.813 5.601 0 40 JKAB O=C(c1ccccc1Br)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 1001089 QMJJBCOPGXYFES-DEOSSOPVSA-N 475.342 5.447 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327694 LUALKMRABGZAHW-UHFFFAOYSA-N 475.976 5.857 0 40 JKAB CCCCCCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 1753636 FFLBNDCDCCOAMB-UHFFFAOYSA-N 496.702 5.872 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(C)cc3Cl)nc2c1 1851394 AJIAWXYANTYIDL-XBXARRHUSA-N 487.770 7.424 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2c1CCCC2 1965309 DMIZYYCXSLIGNH-UHFFFAOYSA-N 461.580 5.252 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@@H](C(=O)c2ccccc2)c2ccccc2)cc1 2079104 OZKFIEIKWZGJED-SSEXGKCCSA-N 488.543 6.329 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc2c1CCCC2 2086438 DUWWDOVCPPNVNQ-UHFFFAOYSA-N 484.621 6.970 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4nc5ccccc5s4)c(C)oc3c2C)cc1 2099511 YZXUWYAWMDKBRV-UHFFFAOYSA-N 457.507 5.914 0 40 JKAB biogenic CCCCc1ccc(-c2csc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C(=O)OCC)cc1 2109101 OPVPUNRPNYVSGT-SFTDATJTSA-N 483.630 6.320 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)N2NC(SC)=NC2=N3)cc1 2249939 VECGQIVAEPCXKX-LOSJGSFVSA-N 468.582 5.499 0 40 JKAB CCCCCc1nc2sc3c(c2c(=O)n1NC(=O)CC(c1ccccc1)c1ccccc1)CCCC3 2274708 YEHXNWMITLJPCJ-UHFFFAOYSA-N 499.680 6.362 0 40 JKAB CCOC(=O)C1=C[C@@]2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)Nc1cc(OC)ccc12 2428010 BCMBRIHVCRVNNH-QHCPKHFHSA-N 491.656 5.385 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3011136 ZPEXODJSPVBAMZ-KDOFPFPSSA-N 498.383 5.543 0 40 JKAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Oc4ccccc4)c3)cc2)c1C 3231481 LEUYOPQTMORQSL-UHFFFAOYSA-N 463.515 5.137 0 40 JKAB O=S(=O)(c1cccc(-c2nnc(SCc3ccccc3F)n2-c2ccccc2)c1)N1CCCC1 3263895 HETCITULLLEDAY-UHFFFAOYSA-N 494.617 5.150 0 40 JKAB CN(Cc1ccccc1)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(SC(F)F)cc1 3266998 RCWVREYQSAEUBD-UHFFFAOYSA-N 497.596 5.395 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)C(C)(C)C)nnc2-c2ccc(Br)cc2)cc1 3296045 FLKGGSWLRYGTOM-UHFFFAOYSA-N 474.424 5.803 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3c(C)cc(C)cc3C)nnc2-c2ccc(C(C)(C)C)cc2)cc1 3302936 OMYLERJQNUVFKF-UHFFFAOYSA-N 483.681 7.440 0 40 JKAB Cc1cccc(Oc2ccccc2NC(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)c1 3336750 NXZYZBBTJDSOGU-UHFFFAOYSA-N 497.645 7.812 0 40 JKAB CCOc1ccc(NC(=O)COc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2OC)cc1 3403940 ROLOECLYTGROIA-UHFFFAOYSA-N 472.900 5.156 0 40 JKAB CCc1cc2oc(=O)cc(COC(=O)[C@@H](C)SCC(=O)Nc3ccc(C)cc3)c2cc1Cl 3409539 SOUDUZLSHQAMBE-OAHLLOKOSA-N 473.978 5.121 0 40 JKAB O=C1c2ccccc2N[C@@]2(C(=O)N(Cc3cccc4ccccc34)c3ccccc32)N1c1ccccc1 3617034 MSMMCXOHMKRBFL-JGCGQSQUSA-N 481.555 6.312 0 40 JKAB CCN1C(=O)/C(=C/c2cn(CCOc3ccc(C)c(C)c3)c3ccc(Br)cc23)N=C1S 3641881 FOOZJMGRGPHVJR-MTJSOVHGSA-N 498.446 5.588 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6135519 ZOCVZZSKSANHQZ-UHFFFAOYSA-N 477.611 5.280 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1C(=O)c1ccccc1Cl)Nc1ccc(Cl)cc1 6446857 MXXYXDXGMWDOQA-UHFFFAOYSA-N 482.392 6.276 0 40 JKAB CCOc1ccc(C(=O)[C@@H](CCCC[C@H](CN(C)C)C(=O)c2ccc(OCC)cc2)CN(C)C)cc1 6600743 CCXYPPLSKXZJFH-WMPKNSHKSA-N 496.692 5.466 0 40 JKAB Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)c1 8383350 JCNPESVRUGUEAH-IRBUOQPHSA-N 450.538 5.177 0 40 JKAB Cc1nc(C)c(C(=O)O[C@H]2C[C@@H](C(C)C)C[C@@H](C)[C@H]2C)cc1C(=O)O[C@H]1C[C@@H](C(C)C)C[C@@H](C)[C@H]1C 8386950 LPZFLVVVDYMPTQ-WYODPYQHSA-N 499.736 7.426 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccc(C)c(C)c4)sc3n2)cc1 8426003 RVVBDJXLKZCKGX-UHFFFAOYSA-N 463.606 7.390 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccc(C)cc4C)c(N)c23)cc1 8426045 ALDGAYQOXGEJCT-UHFFFAOYSA-N 479.605 7.090 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(O)cc2)N(c2ccc(Br)cc2)C3=O)cc1 8595548 ACBPSPLHLGJIET-QHCPKHFHSA-N 476.330 5.303 0 40 JKAB aggregator CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccc2c(c1)OCCO2 8665965 GIQLGOPORLZYBL-VWLOTQADSA-N 492.641 5.516 0 40 JKAB COc1cc(C(=O)Nc2ccc3nc(SCc4ccccc4)sc3c2)cc(OC)c1OC 8673810 FBTUAJMRLFUEMW-UHFFFAOYSA-N 466.584 5.867 0 40 JKAB COc1ccc(-c2cc3cc(OC)c(OC)cc3c(Cc3cccc4ccccc34)n2)cc1OC 8740515 VIBVGNRIVRXJSS-UHFFFAOYSA-N 465.549 6.680 0 40 JKAB biogenic Cc1cccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)c1 8752404 RCEASHVQNYTHPA-JOCHJYFZSA-N 466.585 5.307 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 8869369 RGJZILWQLMRXSW-QFIPXVFZSA-N 477.611 5.064 0 40 JKAB CCCOc1ccccc1NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 8879446 HAIMVUDZAKSNMC-UHFFFAOYSA-N 478.658 5.905 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)N(C)[C@H]3CCCc4ccccc43)n2Cc2ccco2)c1 8880587 HSJZHSIFVFGJCK-DEOSSOPVSA-N 488.613 5.223 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)c1 8917499 HHGZJZKERMICTH-UHFFFAOYSA-N 478.508 5.100 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 9064723 KIFSQNIGOCEMLM-UHFFFAOYSA-N 451.935 5.592 0 40 JKAB COc1ccc(CCN2C(=O)N(C3CCCCC3)[C@H](N(O)C(=O)NC3CCCCC3)C2(C)C)cc1 9144804 UGEHXZKEDKZJEA-XMMPIXPASA-N 486.657 5.146 0 40 JKAB COc1ccccc1-c1noc(CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)n1 9185030 XXILKSWFJRDBMH-UHFFFAOYSA-N 473.533 5.348 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3-c3ccccc3)nnc2N2CCOCC2)cc1 9205858 ZJSDCEDHCBHHAM-OAQYLSRUSA-N 499.640 5.199 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)cc1 9245094 ZHKCRAKIEFIUFD-JOCHJYFZSA-N 486.597 5.333 0 40 JKAB COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 9281463 LDXVWFULKHKEMT-OWAUWMPXSA-N 493.431 5.317 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccc(C)cc2OC)cc1 9345118 SBSXDLBQKLYMHX-UHFFFAOYSA-N 472.585 6.029 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 9373316 KCPVLWRCMPTCCM-DUXPYHPUSA-N 453.631 5.256 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)c1ccc2ccccc2c1 9391217 VPGGOMYLMIIZOI-SANMLTNESA-N 471.582 5.403 0 40 JKAB Cc1ccc(C)c(Cn2cc(SCC(=O)Nc3nc4ccc(C)cc4s3)c3ccccc32)c1 9394423 YRELULYKZDIETD-UHFFFAOYSA-N 471.651 6.955 0 40 JKAB CCCCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)c1 9408955 MWMBGGLFVPHGLH-FQRUVTKNSA-N 461.562 5.076 0 40 JKAB CCCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)c1 9409126 PAJBGMZPTKGAIO-MHZLTWQESA-N 477.605 5.712 0 40 JKAB CCCCOc1c(Cl)cc(C(=O)N(Cc2sccc2C)[C@@H]2CCS(=O)(=O)C2)cc1Cl 9431301 JXFLQDOZYHGXOD-MRXNPFEDSA-N 490.474 5.372 0 40 JKAB Cc1c(C(=O)N(Cc2ccco2)Cc2ccccc2Cl)oc2ccc(Br)cc12 9431930 JFZSXFIMHICMRV-UHFFFAOYSA-N 458.739 6.593 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@H](C)C(=O)N[C@H]3CCCc4ccccc43)o2)cc1 9469379 AGQIHPTVGVWXDW-VGSWGCGISA-N 450.608 5.257 0 40 JKAB COc1ccc(CCNc2cc(-c3ccccc3)nc3c(-c4ccccc4)cnn23)cc1OC 9510470 OZEPDLSSMYQLLE-UHFFFAOYSA-N 450.542 5.735 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccccc2C(F)(F)F)cc1OC 9518443 GTMZEKRHWPRXFY-UHFFFAOYSA-N 484.430 5.973 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c1 9672684 XUSKPKPBNNGWEB-HXUWFJFHSA-N 497.624 5.023 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21)NCc1ccccc1 9805843 ZQEFXXQGDQFPMB-ONUIUJJFSA-N 495.604 5.237 0 40 JKAB O=C(c1cccs1)n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1 9847100 GFNJYINCWDJKCL-UHFFFAOYSA-N 458.374 5.559 0 40 JKAB CCC(=O)n1nc(NCc2ccc(Br)cc2)nc1NCc1ccc(Br)cc1 9847113 CDOZRNVODPRRDH-UHFFFAOYSA-N 493.203 5.078 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccc(CN2CCCC2)cc1 10315005 JVHZBOCWOFZNIV-UHFFFAOYSA-N 485.609 5.489 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)NCc3cccc(NC(=O)C4CC4)c3)cccc2c1=O 10755168 WBRAMBQHBFUHHB-UHFFFAOYSA-N 452.510 5.047 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C)Cc3cccc(F)c3)n2CCc2ccccc2)cc1 11068058 JSRIMXFSBCXFTP-UHFFFAOYSA-N 490.604 5.086 0 40 JKAB C[C@H](NC(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1nc2ccccc2[nH]1 11911188 LJAZAOOBMCVKCX-AFJIDDCJSA-N 466.585 5.079 0 40 JKAB O=C(c1cccc(Cl)c1)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CCS(=O)(=O)C1 12111650 DRBXRKIDBGMYLQ-LJQANCHMSA-N 464.370 5.083 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2ccco2)cc1 12478639 KTPQOTLPKJMAEA-VWLOTQADSA-N 464.537 5.260 0 40 JKAB Cc1ccc(C(=O)[C@@H](Sc2nnc(CN3CCCC3=O)n2-c2ccccn2)c2ccc(C)cc2)cc1 12528094 DZMVAWCFCPEZBV-MHZLTWQESA-N 497.624 5.118 0 40 JKAB C[C@@H](c1nnc(SCc2csc(Nc3ccccc3)n2)n1-c1ccc(F)cc1)N(C)C 12549057 VJXLDDWIKGEDGP-HNNXBMFYSA-N 454.600 5.521 0 40 JKAB CCCN(CC1CC1)Cn1nc(COc2ccc(CC)cc2)n([C@H](C)CCCC(C)C)c1=S 12659700 IEMSEXKIXMPXFZ-JOCHJYFZSA-N 472.743 7.022 0 40 JKAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccc(N(CC)CC)cc2)o1 12745664 MSWMKZNRARPIRV-UHFFFAOYSA-N 465.044 5.439 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2c[nH]c3ccccc23)nc2sc3c(c2c1=O)CCCC3 13101642 KNLCZCCLGKRWSJ-UHFFFAOYSA-N 485.634 6.091 0 40 JKAB Cn1c(Cc2ccccc2)nnc1SCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 13112224 RMIMQHZLENUMFL-JOCHJYFZSA-N 472.639 5.378 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 13497873 PPZYBLOZZSBCCO-HHHXNRCGSA-N 494.632 5.657 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c1 13498291 FCWZDAFVVDADGN-HHHXNRCGSA-N 476.642 5.437 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500470 ZKVGHTOYAZVVCG-HSZRJFAPSA-N 478.666 5.429 0 40 JKAB CCOc1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1 13502149 HRMIWEBUTZXXHP-AREMUKBSSA-N 475.564 5.456 0 40 JKAB Cc1nc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@@H](C)CC5)sc1C 13502591 XDNMMMCIVRCKSR-JTQLQIEISA-N 484.676 5.145 0 40 JKAB CCN(Cc1ccccc1)[C@@H](c1cccc(C(F)(F)F)c1)c1nnnn1Cc1ccc(OC)cc1 13561785 ZFWSKZFXCDIUOI-DEOSSOPVSA-N 481.522 5.360 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3nc2Cl)C(=O)c2ccc(F)cc2)cc1OC 13561985 PUFFBMATARPIAK-UHFFFAOYSA-N 492.978 6.504 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716431 WZHCZABGYFFZJL-VWLOTQADSA-N 482.671 5.779 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1 13871283 NJDAICKURGNZQH-CYBMUJFWSA-N 465.406 5.555 0 40 JKAB Cc1ccc(C)c(Cn2nc(-c3ccc(C)c(C)c3)c(Br)c2-c2ccc(C)c(C)c2)c1 13960788 OIHJOMPDMPXZAQ-UHFFFAOYSA-N 473.458 7.878 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@H]1c1cccs1 14013511 VKNANMQBATXHRL-NRFANRHFSA-N 476.001 6.008 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1cccc2c(Cl)cccc12 14275283 KEOHYDIEANLWBT-UHFFFAOYSA-N 493.375 6.477 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1 14276295 WTPSOZGLSHPMRV-UHFFFAOYSA-N 488.440 6.617 0 40 JKAB c1ccc(-c2cc3c(N4CCN(Cc5cccnc5)CC4)nc(-c4ccccn4)nc3s2)cc1 14305891 YPZLEKSAWJRGHV-UHFFFAOYSA-N 464.598 5.138 0 40 JKAB COc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1OC(C)C 15082285 RUZRZPPNSRGYMY-MRXNPFEDSA-N 455.507 5.522 0 40 JKAB COc1cc([C@@H]2SC(c3ccccc3)=Nc3c2c(C)nn3-c2ccc(F)cc2)cc(OC)c1O 15086023 YXSRYSMYSZFULN-DEOSSOPVSA-N 475.545 5.957 0 40 JKAB O=C1c2cc(Br)cc(Br)c2OC[C@]1(CN1CCCC1)Sc1ccccc1 15229103 PBVALLOVMRZTCE-FQEVSTJZSA-N 497.252 5.414 0 40 JKAB Cc1ccccc1N(Cc1nnc(-c2ccc(Br)cc2)o1)S(=O)(=O)c1ccccc1 15398121 OGVFOPXOBMQFFJ-UHFFFAOYSA-N 484.375 5.203 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1cccc2ccccc12 15947610 QJLLMPFWWUGVRG-DXPJPUQTSA-N 498.604 6.683 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SC(c1ccccc1)c1ccccc1 16044059 LJYABJKZLIHBEW-UHFFFAOYSA-N 474.680 7.082 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc(-n5cnnc5)ccc4Cl)cc3)nc2c1 16610649 OIUMQLYQSSSGOT-MRXNPFEDSA-N 471.948 6.495 0 40 JKAB CCOc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1 16688607 BCCDNWLCHUHZCM-QFIPXVFZSA-N 456.380 5.250 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12 16713338 QJVBQXCVYSMVJU-UHFFFAOYSA-N 455.992 6.060 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Oc5ccccc5)cc4)nccn3n2)cc1 17051599 YEKIRZOVHRKYBG-UHFFFAOYSA-N 466.566 6.228 0 40 JKAB C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 20061054 WWSITVWJQOQSAF-OAHLLOKOSA-N 495.453 6.055 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccc1-c1ccc(CO)o1 20152450 AHSJKGMXWPENSU-UHFFFAOYSA-N 466.946 5.788 0 40 JKAB COc1ccccc1NC(=O)c1cc2cc3c4c(c2o/c1=N\c1cccc(F)c1)CCCN4CCC3 20237309 SROYIHXCTPWYLM-YCNYHXFESA-N 483.543 5.764 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCc4cc(=O)n5oc(C)cc5n4)sc3c2)c1 20583386 JIDAKHWHSMMQEM-UHFFFAOYSA-N 462.556 5.059 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)C(c1ccccc1)c1ccccc1 20611571 GQACREWISLZEIF-UHFFFAOYSA-N 451.364 5.056 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20898388 FJRLFXKFSCKWEN-UHFFFAOYSA-N 494.682 5.468 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(OC)c4)nc3c2)cc1 21579603 WXEYRXNBVDMDHV-UHFFFAOYSA-N 461.543 5.419 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)c1 21580172 BARYNKNGJAGQTM-UHFFFAOYSA-N 460.559 5.154 0 40 JKAB Cc1ccc(Sc2nc3ccc(C)cc3cc2/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1 21596629 HPEFOLMHQQXRDW-OVVQPSECSA-N 492.644 7.645 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 22233085 RGNLVAMAEAUXRJ-UHFFFAOYSA-N 493.412 5.286 0 40 JKAB CSc1cccc(NC(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1 22233170 RAAPEOYIVVAZSH-UHFFFAOYSA-N 491.034 5.046 0 40 JKAB Cc1cc(C)nc(Sc2ccc(NC(=O)Cc3ccc(OCc4c(C)noc4C)cc3)cc2)n1 22239749 JETWLSBDWVKFFI-UHFFFAOYSA-N 474.586 5.610 0 40 JKAB COc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3c(-c4ccccc4Cl)noc3C)nc12 22889699 CKWHSKODFBIYHU-HNNXBMFYSA-N 483.977 5.748 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 22917598 NDPLLDGUTOXKQU-MUNMYPBESA-N 479.546 5.716 0 40 JKAB C[C@@H](OC(=O)COc1ccc(Oc2ccccn2)cc1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 24984457 INKDVCKETCJGJB-GOSISDBHSA-N 476.529 5.052 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2)c1ccc(Cl)cc1 25336976 GNFMRWATKKWEPN-UHFFFAOYSA-N 470.956 5.486 0 40 JKAB CCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c(Cl)c2)cc1 25577664 QQXJAWCRSCXVGX-UHFFFAOYSA-N 486.977 5.037 0 40 JKAB CCOc1cc(OCC)cc(C(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)c1 26124393 AMWLYBNQYIWMKS-UHFFFAOYSA-N 450.926 5.432 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H]3CCCc4ccccc43)c(Cl)c2)cc1 30851563 GPKIXRHJXVGBSC-QHCPKHFHSA-N 454.979 5.257 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2Cl)cc1 30866317 IAADIGYDEVMIJM-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 30944173 BLOGMKXNBNISKZ-QFIPXVFZSA-N 453.413 6.111 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)C(c1ccccc1)c1ccccc1 32114818 DJGJIFHYEUGOQL-UHFFFAOYSA-N 474.894 7.197 0 40 JKAB CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccccc2OCc2ccccc2Cl)cc1 32958321 DBDULAFELGTZEP-UHFFFAOYSA-N 480.008 5.243 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1cc(C)cc(C)c1 33386415 HQOLNTWUCZGKFC-XMMPIXPASA-N 477.586 5.089 0 40 JKAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 33600724 DTMNETDIAWPEEH-SSDOTTSWSA-N 476.596 5.259 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@H](C(C)(C)C(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CC[C@]12C 33706470 IEDYCIDJMALOQO-OFOUQTHVSA-N 476.742 7.899 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1cccc(Cl)c1 35087472 DDULGFIFOOJJIJ-JOCHJYFZSA-N 483.977 5.125 0 40 JKAB C[C@H]1CCCCN1CC(=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 35316492 XNSULRDAZVJFJG-ZOIGGPQSSA-N 496.482 6.991 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4oc(-c5cc(Cl)ccc5Cl)nc4c3)o2)cc1C 35387212 KISPFYICBGANNQ-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB CCOc1ccc(-c2csc(-c3cc(NC(=O)C(=O)c4c(C)[nH]c5ccccc45)n(C)n3)n2)cc1 35683054 FILZQFYKZOLKFI-UHFFFAOYSA-N 485.569 5.220 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@H]4C)c(Cl)c3N2)cc1 36048438 BNMPQTIPKGJZJX-YALNPMBYSA-N 454.924 5.908 0 40 JKAB CCOc1ccc(-c2csc(-c3nnn(-c4cc(C(F)(F)F)ccc4Cl)c3N)n2)cc1 38486799 ZYYYCCUORBADDD-UHFFFAOYSA-N 465.888 5.711 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccc(Cl)cc1 39857492 WBVCACLIJKOMHM-IWIPYMOSSA-N 495.984 6.567 0 40 JKAB O=C1S/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1c1ccc(Cl)cc1 39860664 WHPZTOVLVJCQPD-BKUYFWCQSA-N 456.350 6.813 0 40 JKAB COc1cc(C(=O)C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc(Cl)c1OC 40150555 NPWUBBTUXTVAGJ-UHFFFAOYSA-N 480.998 6.591 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc(F)cc3)[C@@H]2c2ccccc2Br)cc1 40485532 XZFHQJMEWBGZFC-JOCHJYFZSA-N 468.322 5.650 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 44086473 PQJXVFWVYABYHC-UHFFFAOYSA-N 463.990 6.241 0 40 JKAB Cc1nc(-c2cccc(NC(=O)[C@H]3CCCN3C(=O)c3cc(Cl)ccc3Cl)c2)[nH]c1C 58061802 CPMFDCAJWWZSSF-HXUWFJFHSA-N 457.361 5.244 0 40 JKAB COc1ccc([C@@]2(C)CC(C)(C)N(C(=O)c3ccccc3-c3ccccc3)c3ccccc32)cc1 59501079 QMGPWPOOUDUHQA-JGCGQSQUSA-N 461.605 7.497 0 40 JKAB COc1cc(NC(=O)c2sc(-c3c(Cl)cccc3Cl)nc2C)cc(OC)c1OC 61721195 XHHOFBZNVMUPET-UHFFFAOYSA-N 453.347 5.703 0 40 JKAB Cc1ccccc1-n1c(-c2ccncc2)nn(CN(Cc2ccccc2)Cc2ccccc2)c1=S 62371664 OCTWHIBKJBHPDK-UHFFFAOYSA-N 477.637 6.434 0 40 JKAB O=C(NCCCc1nc(-c2ccncc2)cs1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 62626379 ZVDJUUFEJSCKHT-UHFFFAOYSA-N 491.926 5.426 0 40 JKAB CC(C)Cn1nc(CC(=O)Nc2cccc3c2ccn3Cc2ccccc2)c2ccccc2c1=O 95473201 IDSALHJWHJLNEP-UHFFFAOYSA-N 464.569 5.237 0 40 JKAB COc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)c1 95547458 SWAKWNNRVPGBQY-VKAVYKQESA-N 454.482 5.119 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3N=C3C[C@H](c4ccccc4)CC(O)=C32)cc(OC)c1OC 100425663 UUFWFJSCXOWSTJ-MYUZEXMDSA-N 456.542 6.341 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 100426619 MKPHVTAQTURYAD-MMTVBGGISA-N 472.972 6.919 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(O)=C2[C@@H]1c1ccccc1Cl 100991321 FODDKUWTGZMFIU-JMQGSBJISA-N 491.418 7.954 0 40 JKAB C1=C(c2ccc(-c3ccccc3)cc2)Nc2ncnn2[C@@H]1c1ccc(OCc2ccccc2)cc1 101214539 CHWBFOUGPWIOQE-LJAQVGFWSA-N 456.549 6.580 0 40 JKAB CCc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(OC)cc2)CC3)cc1 102431786 YYGZHVXNRAYMEV-NKFKGCMQSA-N 477.560 6.332 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1cccnc1 102649095 OXJLQCNZXKSALJ-VKGTZQKMSA-N 485.515 5.636 0 40 JKAB C[C@@H]1[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)CCC[C@H]1C 107048089 KFQMHCGSFGHVOD-SIFCLUCFSA-N 485.968 5.258 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2Br)cc(I)c1OCC 108252964 AYYAWWGBUUTHMO-UHFFFAOYSA-N 490.135 5.103 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 108521369 UOSACKSXACPQQM-YSFYHYPLSA-N 495.387 5.453 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@H](O)C[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 123271076 MYTBRYDTPUQNOA-SFGKDKODSA-N 458.727 7.032 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3ccc(OCc4cccc5ccccc45)cc3)C2=O)c1 214569449 VNOLFUPYAWXKEI-WPWMEQJKSA-N 465.574 6.964 0 40 JKAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 216271458 NOACXYBGILZQKJ-ZDUSSCGKSA-N 499.803 5.854 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)ccc2Cl)c1 216300108 SIJFLZCPSNDHHS-MRXNPFEDSA-N 460.958 5.388 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 222491081 YPLMCHSBZUETGH-DVECYGJZSA-N 491.097 5.943 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)NC(C)C)cc1 222692636 STJACYAZVUUZHN-QFIPXVFZSA-N 465.421 5.267 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(C)cc4Br)o3)N21 222714705 XEAGIPWMOVEFQB-UJUVCNOISA-N 468.420 6.392 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NCc3ccc4ccccc4c3)cc2)S(C)(=O)=O)c1 222812203 MXNPPQWSBAGXMN-UHFFFAOYSA-N 472.610 5.353 0 40 JKAB O=C(NCCc1ccccc1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223075241 XRHJEYJUTHELKX-SSEXGKCCSA-N 492.619 5.064 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 223161684 LXRJLAXLLVWMIJ-IBGZPJMESA-N 483.033 5.210 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1 223241736 XAPKEKNJUHTQAB-MOPGFXCFSA-N 491.495 5.404 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1C(C)C 223295826 SULPAVHSACZRQF-OAQYLSRUSA-N 494.657 5.752 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccco1 223363366 SRPGBPGAXOOAOK-YADHBBJMSA-N 470.381 6.414 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1Cc1cccnc1 223471106 NRTBQTQZXPSKRQ-DHIUTWEWSA-N 490.430 5.203 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 223535578 SHMBSEKZOYDIPL-AJTFRIOCSA-N 493.047 5.582 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc2Cl)c1 223602387 CHVNYDFOTPOOIW-UHFFFAOYSA-N 495.000 5.411 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223627757 IDYOWPFHLVSUIK-IBVKSMDESA-N 497.466 6.091 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 223631794 WARWMRHPKKEXNB-JOCHJYFZSA-N 477.070 5.304 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 223712063 IDMYCLBAZOMTTP-AJTFRIOCSA-N 492.660 5.614 0 40 JKAB CC(C)c1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 223767722 DHIPBQJJMNELPR-UHFFFAOYSA-N 472.994 5.073 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 223809308 OUDYWSSJLZHUST-FQEVSTJZSA-N 469.384 5.235 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)ccc1Cl 223870926 GPFJFMOEOMLHRG-BJKOFHAPSA-N 460.990 5.717 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)cc2)cc1 223931021 KNSHXVMGFHKEHG-UHFFFAOYSA-N 457.555 5.034 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 223978554 ZRTQFVPKSVAFEU-QGZVFWFLSA-N 479.473 5.703 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 223979119 SCJSGUZNYHDCCM-SANMLTNESA-N 495.088 5.740 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccccc1 224091075 LBJUJCBMPXYQCV-UHFFFAOYSA-N 450.966 5.198 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)c1 224175293 HKCKDPRFJPIPKN-GOTSBHOMSA-N 464.516 6.068 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 224249241 CWDMJDUGUFLZLG-ZEQRLZLVSA-N 480.420 7.134 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1C(=O)N1CCCC1 224319216 PJCRQOLRJDLQKS-UHFFFAOYSA-N 466.584 5.345 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 224417926 SIDSHRNXVLIBRY-MRXNPFEDSA-N 469.840 5.769 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1C 224633724 NRGIHEAYGKBLOZ-UIOOFZCWSA-N 454.599 6.006 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1CSc1ccc(C)cc1 224663542 UHWRKRQLQWUGTO-UHFFFAOYSA-N 479.951 7.611 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224749650 FSBLMMUBXZYMBL-LJQANCHMSA-N 487.438 5.003 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1)c1ccc(F)cc1 224757139 LNEYGJDXUBFNSZ-UHFFFAOYSA-N 489.572 5.030 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C)cc2C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224789051 AJMPNPNZHYPQNM-UHFFFAOYSA-N 472.994 5.038 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 224879597 DMDSDIYDINWJFQ-HSZRJFAPSA-N 477.070 5.161 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224918546 RYGDWCDGQCQITK-HHHXNRCGSA-N 477.048 5.746 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224924452 BNWRHEDMLIAJJL-HHHXNRCGSA-N 477.048 5.664 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)ccc1Br 224925085 ZUCVNEOQDWDLJQ-GOTSBHOMSA-N 481.463 6.246 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)ccc1Br 224944488 JMQCKZSTVWWSTO-BJKOFHAPSA-N 489.442 6.120 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224952424 OEBAJHZIWQMFFZ-NDEPHWFRSA-N 474.620 5.485 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225150129 KCQBHQHCSKSVBA-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225272413 POZMCZHAZJWZJR-PMERELPUSA-N 482.668 6.017 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 225312944 MRNGTENQRKGUKW-HUUCEWRRSA-N 471.812 5.358 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 225314403 LLKAPYAPNFDZBG-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB Oc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1 225377162 AQEXTSDWRRTJRB-VSGBNLITSA-N 496.636 6.076 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 225433476 JDNDZTZYQIDRCG-SANMLTNESA-N 463.021 5.439 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225453581 DSOJNEHJFLOXGM-VQTJNVASSA-N 461.071 5.587 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1 225567372 VQNHVWLYNGBMEN-NSOVKSMOSA-N 495.652 5.490 0 40 JKAB O=C(CCc1nc(-c2ccc(I)cc2)no1)Nc1ccc(Cl)c(Cl)c1 225838601 SABCRQXMQIUDJY-UHFFFAOYSA-N 488.112 5.219 0 40 JKAB Cc1nc(-c2cccc(NC(=O)c3ccc4c(c3)C[C@@H](C)N4S(=O)(=O)c3ccccc3)c2)cs1 226090840 FDHMTPZXTLZMRL-QGZVFWFLSA-N 489.622 5.511 0 40 JKAB CC[C@@H]1CC[C@@H]2[C@H](C1)S[C@@H]1C=C(SCC(=O)N(CC)CC)[C@H](c3ccccc3)C(=O)[C@@H]12 251923202 BKKRTCLDQOWXHK-LOVCHEJQSA-N 457.705 5.765 0 40 JKAB C/C=C(/C)C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 253481012 UFPQYBAJCMMCRR-PJOBFYPDSA-N 482.617 5.653 0 40 JKAB biogenic,in-vitro CC1(C)c2ssc(=S)c2-c2cc(C(=S)N3CCOCC3)ccc2N1Cc1ccccc1 253495897 VATMTOTUPNIJRE-UHFFFAOYSA-N 484.737 6.469 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2c(C)cc(C)cc2nc1O)C[C@H]1CCCO1 253500589 XPVPEIPACYUJPX-RDGATRHJSA-N 478.641 5.181 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](c4ncc(Cc5cccc(Cl)c5)o4)C3)[nH]n2)cc1 257205748 BALFQXHHZPBEJE-HXUWFJFHSA-N 460.965 5.637 0 40 JKAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OCC3(CCN(C(=O)CCc4ccccc4F)CC3)C[C@H]21 257264473 LUNMWUVLUJCDJN-WWEDSPNTSA-N 495.591 5.161 0 40 JKAB COc1cccc(CNC(=O)c2ccc3c(c2)[C@@H]2O[C@H](C)CC[C@H]2[C@](C)(CCC=C(C)C)O3)c1 257286602 PMFCJCBJBHZGGN-VZBPIRJLSA-N 463.618 6.379 0 40 JKAB CN(C)Cc1ccc(C(=O)N2CCC[C@@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)cc1 257306885 SWLJINUMQWUJOD-JOCHJYFZSA-N 467.535 5.849 0 40 JKAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4ccc(Cc5ccccc5)nc4)C3)o2)cc1 257333603 YCGFYXIJMFWWSU-XMMPIXPASA-N 467.569 5.280 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@@H](O)[C@H]32)C1 257349797 RGHBPBUUPRYQJV-GHKGYCNMSA-N 460.743 7.256 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 260939190 QQIJIXNMIUBTDK-HSZRJFAPSA-N 494.657 5.392 0 40 JKAB COc1cccc(C2=NN(C(=O)COc3ccc(C4CCCCC4)cc3)[C@@](O)(C(F)(F)F)C2)c1 408563624 QKCZOIARSIINSG-DEOSSOPVSA-N 476.495 5.009 0 40 JKAB CCCCOc1ccc(Br)cc1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 408566170 DVTOIPLBQYDVDY-UHFFFAOYSA-N 467.359 6.335 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1cccc(Cl)c1Cl 408595902 VZERSHATVMYXSR-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)ccc2C)c1 408610403 QNWOUBOVWDXJPR-UHFFFAOYSA-N 493.629 5.193 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccc3ccccc3c2)cc1 408667789 RCGQKYGWKMMBMM-UHFFFAOYSA-N 496.563 6.231 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)C1 408700165 BMMOHIMLYYDWQX-INIZCTEOSA-N 485.433 5.165 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 408706082 UYTVQHSOKNOLIJ-UHFFFAOYSA-N 463.814 5.449 0 40 JKAB S=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CC[C@@H](c2ccccc2)C1 408977453 DLWQUUVLMPBKJU-LJQANCHMSA-N 498.702 7.273 0 40 JKAB Oc1c(Br)cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)cc1Br 408985303 ANWJKLZJKVNUJU-UHFFFAOYSA-N 484.213 5.954 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc(SCc4ccc(F)c5ccccc45)sc3c1)[C@H]1C=C[C@H]2C1 408986876 PTFAIBKFFWQPCY-BEJOYRPXSA-N 486.593 6.192 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(Cl)cc1 409027781 DYMCVWSEFICDIH-UHFFFAOYSA-N 483.804 5.159 0 40 JKAB CC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 409027879 ICAMUYDUQAQPSC-UHFFFAOYSA-N 477.369 5.030 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1ccc(Cl)cc1Cl 409051176 BIGDYJWCQRBDIH-UHFFFAOYSA-N 459.398 6.116 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409061649 YZIBIJFFFJCOIN-QHCPKHFHSA-N 479.650 5.081 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1Cc1ccccc1F 409104955 LNRPMASYIMDELV-SSDVNMTOSA-N 471.315 5.804 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccc(F)cc1 409126642 MAFZYQWNYPCKTA-OEAKJJBVSA-N 455.551 6.030 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(C)cc3)C(C)C)n2CC)cc1 409130413 HJTUHFNOWRGGHI-HSZRJFAPSA-N 479.650 5.027 0 40 JKAB CCc1ccccc1NCc1cc(Br)c(OCc2cccc3ccccc23)c(OC)c1 409132606 KYNOQCFGTCJHTA-UHFFFAOYSA-N 476.414 7.364 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409148063 XEAVUBYSTBYGAU-WOJGMQOQSA-N 468.358 5.264 0 40 JKAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 409179902 PMNYCYXTBOSKPB-UHFFFAOYSA-N 461.008 5.570 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)c1ccc(Br)cc1 409223385 FFALVDXLIRDMAM-CXUHLZMHSA-N 470.266 5.387 0 40 JKAB CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 409339167 SMGKBNDQCYZPQK-FQEVSTJZSA-N 456.999 5.054 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1C 409352543 WNHHZYMOKZDVKY-UHFFFAOYSA-N 481.405 5.139 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCC(C)C)ccc2C)c(C)c1 409410437 XESZZRMCVKTXED-UHFFFAOYSA-N 493.629 5.051 0 40 JKAB Cc1cc(OC[C@]2(O)CCCN(Cc3cccc(OCCCn4cccn4)c3)C2)cc(C)c1Cl 585274252 UTJIBTGPBGWJMN-MHZLTWQESA-N 484.040 5.028 0 40 JKAB Cc1onc(C(C)C)c1C(=O)N1CCC2(CCCCc3ccccc3OCCN(C(C)C)C2=O)CC1 643554706 OBZZHPDQTKBWAH-UHFFFAOYSA-N 495.664 5.371 0 40 JKAB CN1CCCCCN(C(=O)c2cccc(Cl)c2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561255 YRQMFKPHCALFGX-RUZDIDTESA-N 491.031 5.728 0 40 JKAB CCN1CCCCN(C(=O)CCn2ncc3ccccc32)[C@@H](CC(C)C)COc2ccccc2C1=O 643582731 JYNSWTBTUYLPCC-DEOSSOPVSA-N 490.648 5.005 0 40 JKAB CC(C)(C)c1ccc(CN2CCOCCOc3ccc(C(=O)O)cc3Cc3cccc(c3)C2)cc1 643583038 ILAHLFVLZWHCNE-UHFFFAOYSA-N 473.613 5.684 0 40 JKAB O=C(N1CCC[C@H](Cc2ccc3cnccc3c2)CC1)C1(Cc2ccccc2F)CCOCC1 1848355836 YMYKXYXYENXALJ-QFIPXVFZSA-N 460.593 5.585 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 875371 PSROZKROPWHKGY-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccnc3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 883176 ZTAJQFRFZQVHIA-FQEVSTJZSA-N 456.615 5.178 0 40 JKAB C[C@H](Sc1nnc(-c2cccnc2)n1CCc1ccccc1)C(=O)Nc1cccc2ccccc12 890261 AJKYNHGGACQYSC-FQEVSTJZSA-N 479.609 5.855 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)c4ccncc4)ccc3c2=O)cc1OC 939991 QGWRDARRLVJABS-UHFFFAOYSA-N 471.387 5.110 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(Cl)cc2Cl)n2nc(-c3ccccc3)nc2N1 949721 KPZHHHBKWTXNPE-OAQYLSRUSA-N 477.355 5.575 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)c2ccccc2C)cc1 1104201 WPUBMWXKAAUBOM-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB O=C(Nc1ccc2c(c1)CCN(Cc1ncc[nH]1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1 1483723 XGJYPBLLKVZMKG-UHFFFAOYSA-N 476.502 5.906 0 40 JKAB CC(C)(C)c1c2c(c(C(C)(C)C)c3c1OCN(Cc1ccccc1)C3)OCN(Cc1ccccc1)C2 1679812 AXKSETRDCLGEDQ-UHFFFAOYSA-N 484.684 6.986 0 40 JKAB in-vitro CCCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 1770193 HCLNPLZPUWPGMV-INIZCTEOSA-N 478.463 6.332 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1ccc2ccccc2c1 1854846 FEGKBZRZWZTUBV-UHFFFAOYSA-N 496.360 6.857 0 40 JKAB Cc1ccc(Cl)cc1NC1=C(Sc2ccc(Cl)cc2)C(=O)N(Cc2ccccc2)C1=O 1907285 IOFLILPYEOAQNV-UHFFFAOYSA-N 469.393 6.287 0 40 JKAB Brc1ccc(-c2nc(Oc3ccc(-c4ccccc4)cc3)cc(-c3ccccc3)n2)cc1 2049938 KHOFBAHYYGCKJP-UHFFFAOYSA-N 479.377 8.032 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3ccccc3n2)cc1 2078706 SVZVQTKFGNZAAT-UHFFFAOYSA-N 460.327 6.012 0 40 JKAB Cc1cc2c(c(C(C)(C)C)c1)OP(Oc1ccccc1)Oc1c(cc(C)cc1C(C)(C)C)C2 2311858 ZZZYSKIUPRLPKI-UHFFFAOYSA-N 462.570 8.566 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 2318394 VTDJOXHJRKXJFK-SANMLTNESA-N 476.623 5.664 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)N2NC=NC2=N3)c(OC)c1 2343963 YSROHBGOMFJAAA-LOSJGSFVSA-N 490.922 5.301 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2cc(C)ccc2O[C@@H]3c2cccc(F)c2)cc1 2380659 NBMALYCWTAMMLK-LOSJGSFVSA-N 486.572 5.638 0 40 JKAB CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3cccc(Br)c3)cc2oc1=O 2395902 ZIPXEKIFCHYVBQ-UHFFFAOYSA-N 479.754 5.592 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)C[C@H](c2ccccc2)N3)cc1 2427493 KZGRMIHNEZTIJQ-GEEGQQTBSA-N 485.975 5.738 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nnc2-c2ccccc2)cc1 2453817 IUTXIUVHWSUZHG-UHFFFAOYSA-N 490.585 5.081 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2cccs2)n2ncnc2N3)cc1OC 2707316 IRLIXTTZDHBROJ-RPBOFIJWSA-N 472.570 5.615 0 40 JKAB Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1(c3ccc(Cl)cc3)CCCC1)CC(=O)N2 2724287 KGMMGXPSAJMUBQ-AREMUKBSSA-N 476.979 6.170 0 40 JKAB Clc1ccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)cc1 2733293 DIXMUMXBVZYWNF-UHFFFAOYSA-N 488.610 7.385 0 40 JKAB CCCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)sc2c1CCCC2 2753553 HNASGQWNCMPHRM-UHFFFAOYSA-N 488.609 6.953 0 40 JKAB O=C(NCC1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)c1ccc(Cl)cc1Cl 2790510 COORBUUWHMBPGU-UHFFFAOYSA-N 460.188 5.582 0 40 JKAB CCN(CC)CCCn1c(S)nnc1-c1ccc(COc2c(F)c(F)cc(F)c2F)cc1 2792485 GFHYHYBYOJJLIY-UHFFFAOYSA-N 468.520 5.101 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@@H]12 3060770 JWEWJDLUSNLIEH-KDXFCVBFSA-N 475.588 6.101 0 40 JKAB COc1ccc(COc2ccsc2C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 3134865 BGZTZGBSNLSVRK-UHFFFAOYSA-N 475.410 6.626 0 40 JKAB Cc1ccc(N[P@@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)cc1 3199064 UGFRQVDWIRCGEZ-XIFFEERXSA-N 459.465 5.582 0 40 JKAB Cc1cc(Br)c(NC(=O)COC(=O)c2cccc3ccccc23)c(Br)c1 3244898 YDSLTLPPZGFYPU-UHFFFAOYSA-N 477.152 5.469 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccccc1Sc1ccc(Cl)cc1 3297871 SVQFTUAMKFXMIT-VGOFMYFVSA-N 458.366 6.340 0 40 JKAB COc1ccc(-n2c(SCCOc3ccccc3F)nnc2-c2ccccc2)cc1Cl 3345873 CROQAUNTUDXRHW-UHFFFAOYSA-N 455.942 5.907 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 3409630 LZHCMNNJKWWVQZ-UHFFFAOYSA-N 481.323 5.052 0 40 JKAB O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1ccccc1Sc1ccccc1 3458313 WOFFISHOUAQGOX-UHFFFAOYSA-N 468.578 5.785 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1cc2ccccc2o1 4122014 VCZVAXWXXSAICJ-UHFFFAOYSA-N 487.428 5.707 0 40 JKAB Cc1ccc2cc([C@@H]3CC(c4ccccc4)=NN3C(=O)c3ccccc3Cl)c(Cl)nc2c1 4427710 VVKGBEKVJRRHNJ-DEOSSOPVSA-N 460.364 6.842 0 40 JKAB CC(C)c1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@@H](C(C)(C)C)C4)cc1 6023466 QLFGJARBHZOXBO-HXUWFJFHSA-N 475.654 7.661 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)Nc3cccc(C)c3)cc2c1 6135022 NZOSIUPXYWZFIM-UHFFFAOYSA-N 464.679 5.330 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CNC3CCCCC3)cc12 6144610 DFWGRTKYMKXIMY-QHCPKHFHSA-N 464.606 5.086 0 40 JKAB Cc1ccc(-c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)c3ccccc3n2)cc1C 8396373 BHCAGFOYEUXQFD-UHFFFAOYSA-N 456.589 7.361 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc4c(c3c2)CCCC4)c(C)c1 8439051 QEZSFJQVSOLXSA-UHFFFAOYSA-N 460.555 5.359 0 40 JKAB Cc1ccc(C(=O)N(c2ccc3oc4c(c3c2)CCCC4)S(=O)(=O)c2cc(C)c(C)cc2C)cc1 8439111 HTPZAQNRLQTBAX-UHFFFAOYSA-N 487.621 6.581 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)c1nc2ccccc2c(=O)[nH]1 8620874 ZICSCPFZWIMMLX-IBOXJLQUSA-N 463.493 5.469 0 40 JKAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)Nc1ccccc1Cc1ccccc1 8710489 BDVCKKZFDFYWOS-UHFFFAOYSA-N 483.641 5.185 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccccc2-c2ccccc2)cc1 8754246 BVVBOKHPPCLHPH-UHFFFAOYSA-N 452.510 5.632 0 40 JKAB Cc1ccc(Cc2cnc(NC(=O)c3oc4ccccc4c3COc3cccc(C)c3)s2)cc1 8818929 GYTQPRFNJSMFIH-UHFFFAOYSA-N 468.578 6.928 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)NC3CCCCC3)nc3c([nH]c4ccccc43)c2=O)c1 8860304 JGNOPPCWJPKQLJ-UHFFFAOYSA-N 460.603 5.025 0 40 JKAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5oc6c(c5c4)C(=O)CC(C)(C)C6)ccc1c23 8871873 BBTZZHTXXKVNFR-UHFFFAOYSA-N 488.565 5.522 0 40 JKAB Cc1ccc(NC2(c3nnnn3-c3c(C)cccc3C)CCC(C)CC2)cc1Br 8916658 CODAZWHDNMFRMP-UHFFFAOYSA-N 454.416 5.868 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3O)nc2c1 9064876 ROWRRVDAFHABKQ-UHFFFAOYSA-N 451.935 5.543 0 40 JKAB CC[C@@H](Sc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1CC)C(=O)Nc1cc(C)ccc1C 9095869 POKKNEXKEXQNHU-DYESRHJHSA-N 483.613 5.054 0 40 JKAB O=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1cc(C(F)(F)F)ccc1NC1CCCCC1 9126954 NBCPOOKKARSITO-UHFFFAOYSA-N 472.511 5.648 0 40 JKAB COc1cc(C2=C/C(=C3/N=C(c4cccc(Cl)c4)OC3=O)c3ccccc3O2)cc(OC)c1OC 9128751 UPZHZQSUGHUFJY-CLCOLTQESA-N 489.911 5.514 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 9142306 APOFHSGTQFNMHQ-UHFFFAOYSA-N 469.733 5.732 0 40 JKAB Cc1nc2[nH]c(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)nc2cc1Br 9210839 DQLYRRPTURQYCL-UHFFFAOYSA-N 479.709 5.432 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@@H]3c2cccs2)cc1OC 9291799 HECIWSYEUABQGC-XZOQPEGZSA-N 478.961 5.223 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccccc2)cc1 9296227 IWMCNPYQIGXAJI-UHFFFAOYSA-N 466.404 6.388 0 40 JKAB COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1CSc1ccccn1 9334978 NKYARRSVNCKYIZ-AREMUKBSSA-N 488.012 6.807 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccc(Cc3ccccc3)cc2)s1)Nc1ccc(F)cc1 9365773 NZZGTVHPQMEHKL-UHFFFAOYSA-N 478.574 5.251 0 40 JKAB C[C@@H](OC(=O)[C@@H](CC(=O)c1ccccc1)Nc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 9371682 LJPHGZFCDBZZDJ-OPAMFIHVSA-N 453.897 5.347 0 40 JKAB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2cc(Cl)sc2Cl)c1C(N)=O 9390699 DILRCHDQXCBTMK-UHFFFAOYSA-N 469.371 5.096 0 40 JKAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)nc12 9427451 BNTJRNBKGVOGQX-CQSZACIVSA-N 464.012 5.074 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n1C 9442528 MMBUHILNALFXJD-LJQANCHMSA-N 472.492 5.874 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl 9580310 JUQDTTXVCJYYDE-ZDUSSCGKSA-N 459.358 5.953 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1 9750084 YIVUUANQBUZGAP-UHFFFAOYSA-N 475.595 5.600 0 40 JKAB Brc1cc2c(c(CSc3nnc4ccccn34)c1)O[C@@H](c1ccccc1)OC2 9883455 FDCHTGIQUCKKMV-FQEVSTJZSA-N 454.349 5.392 0 40 JKAB CCc1ccc(Nc2nc(NCC(=O)Nc3cccc(OC)c3)nc(Nc3ccc(CC)cc3)n2)cc1 10059921 KSZJZNXKFMJQID-UHFFFAOYSA-N 497.603 5.543 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1)c1cccc(Cl)c1 10369318 BVGZSRBVLRSJKD-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccccc1 11214651 VPYBIUBJVGYNSC-RTWAWAEBSA-N 477.678 6.059 0 40 JKAB Cc1ccccc1N1C[C@H](c2nc3ccccc3n2CC(=O)N(CC(C)C)CC(C)C)CC1=O 12062056 ZSCYYJNBVZTJDK-JOCHJYFZSA-N 460.622 5.006 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 12477181 GLYKSVSEHZVLGF-SANMLTNESA-N 477.630 5.308 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)nc3ccccc32)cc1 12531806 ZAUOXBIIMNBEKX-JOCHJYFZSA-N 475.614 5.606 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccccc3C)n2C)cc1 12567458 FQOMVODTYBBTOJ-UHFFFAOYSA-N 464.616 5.186 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)n2)c1 12695360 XKKVBGMATVACAG-UHFFFAOYSA-N 493.614 5.016 0 40 JKAB CCC(=O)N(c1nnc(S[C@@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)s1)C1CC1 12851744 XCSLGMXBDCPDJE-LBPRGKRZSA-N 483.644 5.262 0 40 JKAB COc1cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)ccc1OCc1ccc(Cl)cc1 12906243 PFVXVYYKVRMSGJ-UHFFFAOYSA-N 450.922 5.072 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(C)cc2)C(=O)c2ccco2)cc1OC 13026322 VZDCPMGSCGOXGL-AREMUKBSSA-N 476.573 5.048 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(F)c(Cl)c2)cc1 13026539 WGMUYIJHOOJLOG-QHCPKHFHSA-N 470.928 5.528 0 40 JKAB COc1ccc(CCN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC 13026832 XGNJHOXCLLTMQC-MHZLTWQESA-N 490.600 5.090 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13064823 RUMMCLAKNTYTIL-VWLOTQADSA-N 462.642 5.533 0 40 JKAB CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494641 CAMFPXJTPISHOR-HHHXNRCGSA-N 496.590 5.164 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498166 YXYWPISHCRUWNM-SANMLTNESA-N 478.589 5.466 0 40 JKAB CCn1c(=O)c2c3c(sc2n2c(SCc4c(Cl)cccc4Cl)nnc12)CCCC3 13748246 AUMKZSRUUKHUMI-UHFFFAOYSA-N 465.431 5.604 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@H](c1ccccc1)N2 13758726 XEQIDEDCLMMJGU-MEBAVKDDSA-N 485.975 5.738 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3n2)cc1 13940824 FOFCZMZCDQFOQD-UHFFFAOYSA-N 470.573 5.803 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc1OC 14270689 WNAMFZDGPUAAAE-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccccc4)cc3n2)c(C)c1 14275846 ACNWZLLXSZQODZ-NTCAYCPXSA-N 498.656 5.410 0 40 JKAB C[C@@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 14359215 KLIQTAKNHLYQGM-KEFYMUALSA-N 495.428 5.318 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 14396573 IJSBESRENFVIRH-UHFFFAOYSA-N 458.967 5.247 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccccc2NC(=O)/C=C/c2ccc(Cl)cc2)c1C 14405627 ZUPYMZYWECHFJZ-NTCAYCPXSA-N 450.970 5.858 0 40 JKAB O=C(Nc1s/c(=N\c2ccccc2)n(C[C@@H]2CCCO2)c1-c1cccs1)c1ccco1 15227821 OHMGKRFRKFHNND-TZFALNRWSA-N 451.573 5.535 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OCc1ccc(F)cc1 15229320 DBLFQHVPUGBCME-SRZZPIQSSA-N 451.881 5.720 0 40 JKAB COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(F)cc2)cc(OC)c1OC 15277134 DBHKESZAFPSERY-UHFFFAOYSA-N 465.399 5.915 0 40 JKAB COc1ccc2c(c1)C=C(C(=O)Nc1ncc(Cc3ccc(Cl)c(C(F)(F)F)c3)s1)C=CO2 15838783 YILIYFUHYFQNEQ-UHFFFAOYSA-N 492.906 6.343 0 40 JKAB Cc1ccc(S[C@]2(CN3CCCCC3)COc3cc(C)c(Br)cc3C2=O)cc1 16310887 ZCLUWZGSGJZFAF-HSZRJFAPSA-N 460.437 5.658 0 40 JKAB O=C(Nc1cccc2ccccc12)Nc1cccc2c(NC(=O)Nc3cccc4ccccc34)cccc12 16544995 IHGXWQSTMRPCQY-UHFFFAOYSA-N 496.570 8.434 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(F)cc2)nn(CC(=O)c2ccc(Br)cc2)c1=S 16769313 SGWZNORUQPZSOM-UHFFFAOYSA-N 482.378 6.163 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc32)cc1 17050672 OEVAMLSNVWMUAR-UHFFFAOYSA-N 474.504 5.408 0 40 JKAB CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1 17315621 DVBQZXAWRUYYLG-UHFFFAOYSA-N 494.661 5.847 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1 17988813 SGGUBRGRTLZBKL-WDJPJFJCSA-N 492.497 6.031 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc(Cl)c3)[C@H]2C(=O)N1c1cccc2ccccc12 18157664 ALJAPPMJNKOOQK-UBFVSLLYSA-N 454.913 5.544 0 40 JKAB Cc1cccc(N(CC(=O)Nc2ccc(Br)cc2F)S(=O)(=O)c2ccccc2)c1C 19856138 AHYJPLUEGCECIM-UHFFFAOYSA-N 491.382 5.039 0 40 JKAB COC(=O)c1ccc(C2N(Cc3ccc(Cl)cc3)CCN2Cc2ccc(Cl)cc2)cc1 20220797 YDSZLUOHLCYFRS-UHFFFAOYSA-N 455.385 5.797 0 40 JKAB CCc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1 20448502 CLAOOCQAKNTUCP-INIZCTEOSA-N 454.979 5.295 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 20456165 MMYUQAXPDCMRKO-MUUNZHRXSA-N 488.584 5.235 0 40 JKAB CCN1CCc2c(sc(NC(=O)CSc3ccc(C)cc3)c2-c2nc3ccccc3s2)C1 20547165 HINMCAWWXFSTLO-UHFFFAOYSA-N 479.696 6.442 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1 21577645 BLJSSIYTDDLUCA-UHFFFAOYSA-N 497.595 5.682 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nc3ccccc3c2=O)c1 22079417 ICHZKHUJJIZBEE-UHFFFAOYSA-N 493.588 6.217 0 40 JKAB Cc1c(C=O)c2ccccc2n1CC(=O)Nc1nc(-c2ccc(Br)cc2)cs1 22535971 OQNMXCOWYASUIK-UHFFFAOYSA-N 454.349 5.287 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1 22564605 HPUNXQMYGRIHBN-UHFFFAOYSA-N 457.603 5.507 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)cc1 22712821 LVZKYNJFEYTFKH-NRFANRHFSA-N 476.576 7.693 0 40 JKAB Oc1c([C@@H](c2ccc(Cl)cc2)N2CCc3ccccc3C2)sc2nc(-c3ccco3)nn12 22851997 YDONDVCPQUYEGE-HXUWFJFHSA-N 462.962 5.558 0 40 JKAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)N(Cc1ccccc1)Cc1ccccc1 24608455 SAPHPVZOPXPKGR-UHFFFAOYSA-N 497.060 5.111 0 40 JKAB COc1ccc(-c2nnc(SCc3csc(Nc4ccccc4)n3)n2C[C@@H]2CCCO2)cc1 24925752 AZEQJGLEKSVEDI-NRFANRHFSA-N 479.631 5.625 0 40 JKAB O=C(CCCc1nc(-c2ccccc2)no1)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 29076774 UICBROOZDRZBKQ-UHFFFAOYSA-N 458.440 5.065 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 30757699 XHDUDMPTNFDGRH-DWXRJYCRSA-N 465.018 5.914 0 40 JKAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32115452 SQLPOAWPAYJQOD-GQCTYLIASA-N 459.861 5.546 0 40 JKAB Cc1ccccc1NC(=O)Cn1c([C@@H](C)NC(=O)c2ccc(Cl)cc2Cl)nc2ccccc21 32957747 WOTPQAGJKGFZMZ-MRXNPFEDSA-N 481.383 5.781 0 40 JKAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCc1cc(=O)c2c(C)ccc(C)c2[nH]1 33067695 FBRHXQYBQOGUMW-UHFFFAOYSA-N 469.010 5.589 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(O)cc(-c3sc(-c4ccccc4)nc3C)n2)cc1F 33170089 IEPDQSRPARHXDI-UHFFFAOYSA-N 466.563 5.459 0 40 JKAB COc1ccc(NC(=O)c2ccc(Oc3nccnc3N3CCC(C)CC3)cc2)cc1Cl 33296729 BXIPAPRORMCASX-UHFFFAOYSA-N 452.942 5.420 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 34722410 MLVCTLASTZINOI-ZDLGFXPLSA-N 496.824 7.628 0 40 JKAB Brc1cccc(-c2ccc(-c3cc(-c4ccccc4)nnc3-c3ccccc3)o2)c1 36636065 IEOBTBNIHULWMF-UHFFFAOYSA-N 453.339 7.500 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 38772767 PKBMDSLXYOIVDA-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4C)CC3)cc2)cc1C 39768639 WQSDFSHWUFXODG-UHFFFAOYSA-N 491.657 5.263 0 40 JKAB O=C(NC[C@H](c1cccc(Cl)c1)N1CCCC1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 40089256 BLCBVVTZOPZVMY-OAQYLSRUSA-N 488.440 5.874 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5nsnc5c4)ccc3o2)c(Cl)c1 57313861 SYTXTWPYFKIGRL-UHFFFAOYSA-N 479.974 5.588 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3ccsc3c2=O)cc1C 57428448 UGDZSJMDAMSGKH-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB Nc1ccc2nc(SCC(=O)Nc3ccc4nc(SCc5ccccc5)sc4c3)sc2c1 59506542 LBLXGAKFGXNWDR-UHFFFAOYSA-N 494.692 6.511 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccc(C)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccccc1Cl 72314631 YEYIQEBWVZHASZ-DEOSSOPVSA-N 455.945 5.855 0 40 JKAB COc1ccccc1C1(O)C[C@H]2CC[C@H](C1)N2c1nc(SC)nc(Cl)c1-c1ccccc1 100456719 UNHXHQOASPWNEW-QZTJIDSGSA-N 468.022 5.547 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccco4)C3=C(O)C2)cc1OC 100750379 RYOHQUMVBIBPHS-CLYVBNDRSA-N 458.514 5.867 0 40 JKAB biogenic O=C1[C@]2(c3ccccc3)C[C@@H](c3ccccc3)[C@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1 100982008 BVMDBHAZWKSPEE-HHAIEITISA-N 488.630 8.244 0 40 JKAB BrC1(Br)[C@@H]2C[C@@]34CC=CC[C@@]3(C[C@H]21)C4(Br)Br 101048489 GKRZJKHPXKOPBA-IMSYWVGJSA-N 475.844 5.335 0 40 JKAB Cc1cc(NC(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)ccc1Br 101094323 ZDRHWFALGNXYDB-UHFFFAOYSA-N 456.340 5.862 0 40 JKAB Cc1ccc2c(c1)[C@H]1NC(=S)N(CCc3ccccc3)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1 106811947 NAJAKGVKFPXKMP-XFAFFCHDSA-N 492.044 5.486 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCc2ccc(Cl)cc2)n1C 108064683 MIDQVGIXDMUIBE-NSHDSACASA-N 455.798 5.559 0 40 JKAB C[C@@H](Nc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 110555618 NIHUPTCLYMYRKC-NHAYFPRASA-N 456.995 6.064 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC([N+](=O)[O-])=C4C[C@@H](O[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C 118935161 PTNFHARHJDCXLV-OLSNINGUSA-N 476.658 7.209 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1F 214056180 BLFBITSVWWDZJC-BUVRLJJBSA-N 463.530 6.040 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222549744 CPMYSCBQMNDAIM-LJAQVGFWSA-N 470.657 5.567 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 223009788 HNJARGVKVDYCRV-KRWDZBQOSA-N 465.421 5.484 0 40 JKAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1 223267641 JXAOFZSINZKUPF-MHZLTWQESA-N 458.602 5.060 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 223583278 GJOPKWGDQDPHPM-LJQANCHMSA-N 469.384 5.233 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 223778367 UDDONZDAEMGORA-XMMPIXPASA-N 459.030 5.531 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)cc1 223944213 ISYIQAHXAZGKGY-SVBPBHIXSA-N 499.615 5.025 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Sc3ccccc3)o2)N1c1ccc2c(c1)OCO2 224027778 IFVHQBXYTCMBIY-ZEQRLZLVSA-N 473.579 5.732 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 224216054 JWWWJBOKVBSKBW-ZEQRLZLVSA-N 455.539 5.525 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 224279821 YXYHPUFLFMAOFO-VWLOTQADSA-N 487.109 6.387 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccccc1C 224373521 YRSOHKGREQFGAA-UHFFFAOYSA-N 464.776 7.185 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224462686 HFDGAQOQMCBMEG-HSZRJFAPSA-N 477.476 6.167 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1COc1ccc(-c2ccccc2)cc1 224552276 QRXAPMSUQZXQSO-JOCHJYFZSA-N 451.566 6.822 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 224591100 FIEMIEJZABFXFT-DEOSSOPVSA-N 452.639 5.251 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224729596 OZIVZIPTQHQDHV-QFIPXVFZSA-N 479.448 5.569 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 224779723 OLIHTLXNQCFBGI-LJAQVGFWSA-N 484.640 5.545 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 224808248 WUQYMNNYBSIWMB-QFIPXVFZSA-N 479.448 5.569 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)c(OC)c1 224818813 WYUTWKQHKLHIBI-JWQCQUIFSA-N 475.545 5.675 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)c1 224849570 NJHOYZBTFKYVQF-SVBPBHIXSA-N 484.625 5.683 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224866780 VDVLSIHTJJTIHU-LJAQVGFWSA-N 498.667 5.690 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 224867003 DFLMMNMCBVMPSX-QHCPKHFHSA-N 479.448 5.569 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 224893744 VGWQCMWRYMSUBA-LJQANCHMSA-N 491.459 6.019 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224907348 HMAGZSCIMBWANV-GOSISDBHSA-N 463.449 5.993 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)ccc1C 224953967 VEUXFQBUDCTJHY-UHFFFAOYSA-N 463.603 5.347 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224985609 CBJKTUKICMYKGU-MUUNZHRXSA-N 488.603 5.212 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 225005195 NKHNXDNRFOBPCJ-VWLOTQADSA-N 452.664 5.485 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)cc1 225055553 LZYUTDMPSLGYSU-IZLXSDGUSA-N 498.652 6.215 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 225221847 GUAPVUBETOBVJX-FQEVSTJZSA-N 485.466 5.475 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 225256978 KLTUKWNLNKLDCN-FQEVSTJZSA-N 487.482 5.839 0 40 JKAB COc1ccc2c(c1)[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1)CC(C)(C)O2 225356874 AUCNSBFGDOYRIS-UAPYWLNTSA-N 476.598 5.255 0 40 JKAB CC(C)(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1 225366900 DSHXSLGGSPADFJ-JWQCQUIFSA-N 460.647 6.137 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 225460053 YKVGFWLRRPZCCW-VWLOTQADSA-N 497.010 5.414 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 225461375 DOWOUCBADRNKFR-UHFFFAOYSA-N 499.017 5.244 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 226091820 SJOCQZPQVWBWHD-UHFFFAOYSA-N 481.365 6.050 0 40 JKAB CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C)[C@H](O)[C@@H]1O 248328654 CDDWAYFUFNQLRZ-CRJVBSAZSA-N 474.726 5.083 0 40 JKAB endogenous,in-man O=C1CCCN1CCOc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1cccc3occc13)C2 257256641 KMIJFMYWVMNHNU-GOTSBHOMSA-N 472.585 5.060 0 40 JKAB COc1cccc(-c2nccc([C@H]3CCCN3C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)n2)c1 257311368 UJCHBWGCJYLCBK-HXUWFJFHSA-N 467.451 5.025 0 40 JKAB Cc1sc(NC(=O)CN2CC[C@]3(CCCO3)[C@H](OCc3ccccc3)C2)nc1-c1ccc(F)cc1 257334048 YEIGJCZCWLXLGX-YIXXDRMTSA-N 495.620 5.036 0 40 JKAB O=C(c1cncc(Cc2cccc(F)c2)c1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257334285 YFGOPKFPYOAXHG-JOCHJYFZSA-N 473.523 5.549 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2ccccc2Cl)cc1 260840493 VNZVABYMXAVKJJ-HXUWFJFHSA-N 497.060 5.600 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2cccc(C)c2C)cc1 260930973 LRQYHBHKUDXDSC-XMMPIXPASA-N 478.658 5.610 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 408558121 PYJLNPPUCOGCHF-UHFFFAOYSA-N 456.951 5.169 0 40 JKAB Cc1cc(C)c(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(F)cc3)cc3cc(Cl)ccc32)c(C)c1 408575624 FEANWNIVFBDIEH-UHFFFAOYSA-N 492.938 5.320 0 40 JKAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1)C(=O)NC1CCCCC1 408596697 XMVHWLNRVBZBBO-CQSZACIVSA-N 471.406 5.010 0 40 JKAB Fc1ccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)cc1Cl 408607999 LLOOMNOWBIRGLM-UHFFFAOYSA-N 489.599 7.740 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCCC3)c(Cl)c2)cc1 408621433 LHINXSSGCKLONS-UHFFFAOYSA-N 495.041 5.147 0 40 JKAB CCn1c(S/C(=C\c2ccc(Cl)cc2Cl)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408632287 ILAWSLQGKBUSNX-NVMNQCDNSA-N 480.373 5.507 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)c1C 408645682 AKTXZOMXBLGZSF-HTUUBCJYSA-N 484.390 5.093 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 408664872 LAQIPRSURGKDCO-MEKIYTOJSA-N 467.562 5.108 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1C 408672956 PPJGVDKGQJHIRG-QYVRTBTHSA-N 498.582 5.952 0 40 JKAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3Cl)C(=O)[C@@H]21 408688322 VZABFYRAAYUGHB-JOTOCRJQSA-N 477.775 5.401 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2ccc(C)c(C)c2)c1 408694864 MVSVGKITHKWFOP-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Cl)c3)nc2-c2ccc(Br)cc2)c1 408697772 JHENTLZLYXVAAO-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2cc(Cl)ccc2C)cc1 408699165 VFRVDQQMYPWCIJ-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(C)c3)n2)cc1 408699415 UCRRLKITLOELPP-UHFFFAOYSA-N 475.390 6.128 0 40 JKAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(Br)c(Cl)c1 408704508 ORJNCUCOAORBME-UHFFFAOYSA-N 479.783 5.183 0 40 JKAB CC(C)(C)SCCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704903 VKQKDHSXFGHCEY-QFIPXVFZSA-N 463.068 5.376 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)S1 408800668 QLQOCIDBWQIAHX-UHFFFAOYSA-N 473.021 6.723 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)cc1C 408918342 JJPSZCGXCZSSMD-ZQFKLAOWSA-N 458.355 5.207 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3cccc(Cl)c3)cc2)c1 408925118 JTYJSBOTXYKUSD-UHFFFAOYSA-N 475.035 5.630 0 40 JKAB CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc12 408930037 RGSSOVVJJDOPRB-DEDYPNTBSA-N 451.320 5.094 0 40 JKAB O=C(c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CC[C@@H](c2ccccc2)C1 408978554 MSRXWRDBQBKSKR-HXUWFJFHSA-N 467.619 6.717 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2c(F)cccc2Cl)cc1 409004342 BYSTWWAIAOOCCP-UHFFFAOYSA-N 474.985 5.234 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4F)cc3)N(C)C2=S)cc1 409042030 XDBAAGUOWMPOBN-JLPGSUDCSA-N 462.546 5.408 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4Cl)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 409046209 JOEMQWASEDCGKV-OOIQZMFUSA-N 465.980 6.380 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3\NC(=S)N(C4CCCCC4)C3=O)cc2Cl)cc1 409092400 VLYFMJYSAGFRIA-BKUYFWCQSA-N 475.441 6.271 0 40 JKAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)cc1 409103976 XSFZQRXWAKCZCD-UHFFFAOYSA-N 499.356 5.650 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cn(Cc3ccccc3)c12 409130093 TZQRSYSDKOPEBY-MYYYXRDXSA-N 487.024 7.142 0 40 JKAB CCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc2)cc1 409176117 HTRBHOSPYCWYEX-UHFFFAOYSA-N 482.319 5.396 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CCC(=O)Nc3ccccc3Cl)cc2)cc1 409177365 FMCPTBOUIDNJFP-UHFFFAOYSA-N 479.916 5.012 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O 409217037 QYZCVEFHHYTWHT-RGVLZGJSSA-N 459.951 5.155 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O 409218958 YZQSQOQOGBWLKW-JLPGSUDCSA-N 475.566 5.798 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)o2)cc1 409362047 SCYLUNOPMUTZBR-UHFFFAOYSA-N 476.396 5.321 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 409408320 BODBAVCHICNBEG-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(O)c(Cl)c1)c1cn(CCC(C)C)c3cccc(c13)N2 524729592 ZTPDQRWVWHTOEX-QHCPKHFHSA-N 463.965 5.247 0 40 JKAB biogenic CCN1CCCCN(C(=O)c2ccccc2Cl)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562353 QKQBOKGNQVCZLU-VWNXMTODSA-N 454.998 5.428 0 40 JKAB CCOc1cccc(C(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@@H]2CC(C)C)c1 643584081 LGURIHNTBVKHQV-DEOSSOPVSA-N 480.649 5.667 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@H](O)C[C@@]12C 669679237 SHCBCKBYTHZQGZ-LFKBTOLTSA-N 476.742 5.471 0 40 JKAB CC(C)(C)OC(=O)COC[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 1772714839 ZOJBMYZJHTVRJA-MHZLTWQESA-N 489.612 5.159 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@H](c4cccc(-c5ccccc5F)n4)C3)CCOCC2)cc1 2037845478 FCGQDGWDZVUKAH-QFIPXVFZSA-N 458.577 5.651 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(C(=O)c2conc2-c2ccc(F)cc2)Cc2ccccc21 2037884090 XFEXEKQBZNYJIO-UHFFFAOYSA-N 477.580 6.076 0 40 JKAB CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1ccc(C)cc1 936529 FJBJVLZLHWIHQU-HXUWFJFHSA-N 454.983 5.384 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(Cl)c(C)c3)cc2)S(C)(=O)=O)cc1C 1099455 QBCNZNUSHTVDPP-UHFFFAOYSA-N 456.995 5.484 0 40 JKAB CC[C@@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 1365784 DTMUJBKXSZEIGA-VGOFRKELSA-N 461.528 5.681 0 40 JKAB Cc1ccccc1CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 1371052 FGIHTJCODPJWFE-UHFFFAOYSA-N 457.549 5.869 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374269 ORIHWOSIXKVEHE-MHZLTWQESA-N 496.590 5.164 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCC5(CC4)OCCO5)ncnc32)cc1Cl 1447556 DUCPGCVGWLEIJJ-UHFFFAOYSA-N 460.965 5.393 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccc(F)cc4)ccc3c2=O)cc1 1748223 KVBCRAWSFJMFFC-UHFFFAOYSA-N 460.379 6.331 0 40 JKAB Fc1ccc(/C=C2\CCCC3=C2N=C2SC=C(c4ccc(F)cc4)N2[C@@H]3c2ccc(F)cc2)cc1 1782346 SDTJDPZWFXVYIW-LIABPYSGSA-N 486.562 8.084 0 40 JKAB CC(C)Sc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 1793491 PWMBZBQGSBGSGS-FQEVSTJZSA-N 452.664 6.299 0 40 JKAB biogenic CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3ccc(Cl)c(Cl)c3)cc12 1837635 VDKZYRMIUIGYFS-UHFFFAOYSA-N 471.336 7.171 0 40 JKAB biogenic Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 2085607 QZWDOYVXGVZXFI-UHFFFAOYSA-N 492.644 6.551 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3nc(SCC(=O)NC4CCCCC4)sc3c2)cc1 2300821 GOFBECMWPCQPCH-UHFFFAOYSA-N 481.687 6.387 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccccc2F)cc1OC 2448991 NAISGWVMBKWXSA-VWLOTQADSA-N 473.500 5.046 0 40 JKAB O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 2461048 UOBPZSWAWHNEMR-UHFFFAOYSA-N 459.932 5.396 0 40 JKAB aggregator CCOC(=O)c1c(CN2C(=O)NC3(CCC(C)CC3)C2=O)nc2ccccc2c1-c1ccccc1 2656121 UUJPGVFITYAXHM-UHFFFAOYSA-N 471.557 5.079 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1[C@@H](CC)N(C)C 2664379 IPVQKTKSQWVQOB-JOCHJYFZSA-N 451.640 5.489 0 40 JKAB COc1cccc(Cn2cc3c(-c4ccc(OC)c(OC)c4)nnc-3c3cc4c(cc32)OCCO4)c1 2691959 YFZDRXIKDXPVCZ-UHFFFAOYSA-N 483.524 5.048 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3cccc(C)c3C)nc3c(oc4ccccc43)c2=O)cc1 2713543 VDYWHVIJCLOSCP-UHFFFAOYSA-N 483.593 5.847 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2cccc(OC)c2)c1C 2757934 FOAAIEYIPPTVTK-UHFFFAOYSA-N 452.532 5.055 0 40 JKAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1c(Cl)cc(Cl)cc1Cl 3216295 UYWDXDDWFYOZBG-UHFFFAOYSA-N 462.716 6.066 0 40 JKAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccccc2-c2ccccc2)cc1 3221568 VPPRLZDBDQSLSK-MUUNZHRXSA-N 482.605 5.416 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)NCc3ccccc3Cl)nnc2-c2ccccc2Cl)c1 3258480 NDIOXMBYBJCBFQ-UHFFFAOYSA-N 497.451 6.266 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccccc2Cl)cc1 3272693 UFJWESNIVCTQCM-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB O[C@H]1CCCN(Cn2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(F)c(Cl)c3)c2=S)C1 3277879 KJWIFMROXQOKTF-AWEZNQCLSA-N 487.815 5.584 0 40 JKAB CCOC(=O)c1[nH]c(COC(=O)/C(=C/c2cccs2)c2cccs2)c(C(=O)OCC)c1C 3307879 DAVNMLIXECLTDO-FOWTUZBSSA-N 473.572 5.084 0 40 JKAB O=C(COC(=O)c1oc2ccccc2c1CSC1CCCCC1)N[C@H]1CCCc2ccccc21 3314716 LEKSSWKXYYGUOU-DEOSSOPVSA-N 477.626 6.349 0 40 JKAB Cc1csc(N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c2ccccc2)n1 3340348 GGSORZGUGGJOFT-UHFFFAOYSA-N 489.622 5.177 0 40 JKAB CN(CC(=O)Nc1ccc(F)c(F)c1F)c1nc(-c2cccnc2)nc2sc3c(c12)CCCC3 3380195 AIFXDRZVVPUGFQ-UHFFFAOYSA-N 483.519 5.124 0 40 JKAB CCn1c(SCCOc2ccccc2Cl)nnc1-c1cc(-c2ccccc2)nc2ccccc12 3426423 JBJLCTZIISSTKZ-UHFFFAOYSA-N 487.028 7.005 0 40 JKAB COc1ccc(Br)cc1[C@H]1N=C(O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1 3647486 QFCDEXXJIIOIJK-NRFANRHFSA-N 484.419 5.506 0 40 JKAB CC[C@]1(C)Cc2ccccc2-c2nc(S[C@@H](C)C(=O)N(c3ccccc3)c3ccccc3)[nH]c(=O)c21 3771758 HWRGDMGFKASBNL-WENCNXQZSA-N 495.648 6.506 0 40 JKAB CCOC(=O)c1c(Nc2ccc(N3CCCC3)cc2)nnc(-c2ccccc2)c1-c1ccccc1 3953675 WBMVLYADAKSXSD-UHFFFAOYSA-N 464.569 6.331 0 40 JKAB COc1ccccc1NC(=O)C1=CNC(C)=C(C(=O)Nc2ccccc2OC)[C@H]1/C=C/c1ccccc1 5545318 PWUAIOFBJTWJCZ-ZJIOXEHGSA-N 495.579 5.372 0 40 JKAB CCOc1ccc(NC(=S)N(CCCN(CC)CC)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 6078225 MDFNVYURVGESRX-UHFFFAOYSA-N 480.678 5.166 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2cccc(Cl)c2)c(C)c1 6195310 XOBVSMOZWLGVQG-UHFFFAOYSA-N 463.006 5.859 0 40 JKAB O=C(Nc1ccc(F)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1Cl 8387082 XNFZAQVSADSPSA-MOSHPQCFSA-N 473.729 5.651 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N[C@@H](C)c4ccccc4)c(Cl)c3N2)cc1 8444549 YCBPAYVZVHKZLK-BMGDILEWSA-N 462.903 5.996 0 40 JKAB Cc1ccc(C(=O)N(C(=O)c2ccc(C)cc2C)c2nc(-c3ccccn3)cc3ccccc23)c(C)c1 8451281 OKPDUWFQPQRHIL-UHFFFAOYSA-N 485.587 7.018 0 40 JKAB COc1cccc(CN2C(=O)[C@]3(SCC(=O)N3c3ccc(C(C)C)cc3)c3ccccc32)c1 8594972 JGSGVRWLGIJNRO-HHHXNRCGSA-N 458.583 5.298 0 40 JKAB aggregator Cc1ccc2occ(CC(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)c2c1 8611990 UMQGYJHHRHCQRJ-UHFFFAOYSA-N 458.901 6.574 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)c1C 8725884 SMCFCGXXXPTBLF-GOEBONIOSA-N 474.030 5.054 0 40 JKAB COc1cccc(OCCCCn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c1 8754764 DJWIHWXVEHRORV-QHCPKHFHSA-N 469.585 5.420 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(Nc3ccc(F)c(F)c3)sc(C(=O)c3ccccc3)c2N)cc1 8756948 CRXXMJBKDXFESP-UHFFFAOYSA-N 484.549 5.724 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)COc1ccc(Cl)cc1Cl 8832200 ZEBPMLMHSRCIAK-UHFFFAOYSA-N 469.372 6.177 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc1Br 8898445 PXBSISVOTARFPX-HNNXBMFYSA-N 476.440 5.353 0 40 JKAB COc1ccc(-c2cc(SCC(=O)c3ccc(F)cc3)nc3c2CC[C@@H](C(C)(C)C)C3)cc1 8965134 LDGGUWICGDSSQB-HXUWFJFHSA-N 463.618 7.022 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccccc2)cc1 9027377 QDKWQOIQCQWJEO-UHFFFAOYSA-N 460.578 6.102 0 40 JKAB Cc1cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 9033995 CENSXQFGLNQQET-UHFFFAOYSA-N 493.600 5.991 0 40 JKAB biogenic Cc1ccccc1CN1CCC(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)CC1 9062913 JLSOUBHPGONUIT-UHFFFAOYSA-N 451.463 5.563 0 40 JKAB COc1ccc(-c2c(C)noc2-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O)cc1 9129887 MCXQDSRTGDXYTQ-UHFFFAOYSA-N 456.325 6.917 0 40 JKAB biogenic CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 9210394 KPWQILRCEXMZFN-RUZDIDTESA-N 454.526 5.815 0 40 JKAB CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)s1 9349002 OKIXNGKNBMIWIA-UHFFFAOYSA-N 480.615 5.226 0 40 JKAB O=C(c1ccccc1)c1sc(NC(=O)c2sc3ccccc3c2Cl)nc1-c1ccccc1 9363710 XGRPYDAOXJBVHU-UHFFFAOYSA-N 474.994 7.162 0 40 JKAB Cc1ccccc1CSc1cn(CCNC(=O)c2ccc3ccccc3c2)c2ccccc12 9392011 BKBRBIAMKNBRLD-UHFFFAOYSA-N 450.607 6.825 0 40 JKAB Cc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)c1C 9427845 LUQQATLKXVUTPC-UHFFFAOYSA-N 452.598 6.598 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N(CC)CC)cc21 9436036 ZRFJEURDXHQVDX-UHFFFAOYSA-N 464.990 5.273 0 40 JKAB Brc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)cc1 9462942 XLWUHVIYJNABNX-RUZDIDTESA-N 488.429 5.985 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C(=O)N(C)C)c3ccccc3)n2-c2ccccc2F)cc1 9468984 QGJGLROUFLDBTO-JOCHJYFZSA-N 462.550 5.004 0 40 JKAB O=C(CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)N[C@H]1CCSc2ccccc21 9535490 YWQCBFHTYHMNLO-NRFANRHFSA-N 490.028 5.384 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cc(C)ccc5C)CC4)ncnc32)cc1 9607109 DYNVILFTGQGGJI-UHFFFAOYSA-N 489.623 6.040 0 40 JKAB COc1cc(C)c(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1OC 9646222 UCLOEMBXTXASRI-OAQYLSRUSA-N 452.938 5.166 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 9933734 YMOCIZPBFRCTQN-QGZVFWFLSA-N 473.968 5.760 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OCc4ccccc4Cl)cc2)N3)C1 10059366 OBTRKLYMASDANK-HOYKHHGWSA-N 481.061 7.560 0 40 JKAB C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(C)(C)C)cc1 10111924 WVTMXZHSXLHAGJ-LJQANCHMSA-N 485.049 5.710 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccccc1 11214632 VPYBIUBJVGYNSC-LEWJYISDSA-N 477.678 6.059 0 40 JKAB O=C(c1ccccc1)[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccccc1 11363405 XDJVSQFWIVCEMI-SQJMNOBHSA-N 456.567 5.292 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(OCC)cc2)on1 11915127 JTCHYRSCCCAFPI-UHFFFAOYSA-N 462.527 5.898 0 40 JKAB Fc1ccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2CCc2ccccc2)cc1 12376365 RKXSLBJHSASQPK-YCNYHXFESA-N 450.582 7.498 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccccc2F)c1 12476038 UDELOYWUDUQYFG-MHZLTWQESA-N 494.632 5.657 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cccs1 12538361 WWKZXKMHDWYPBY-LBPRGKRZSA-N 490.532 5.541 0 40 JKAB Clc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c(Cl)c1 12561669 IRPIYDJVQDZUEA-RDPSFJRHSA-N 453.325 6.007 0 40 JKAB Cc1ccc(NC(=O)c2cc(F)cc(F)c2)cc1S(=O)(=O)Nc1ccc(Br)cc1 12564502 MYCCQBODLFBMNU-UHFFFAOYSA-N 481.318 5.089 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C3C[C@@H]4CCC[C@H](C3)C43SCCS3)ccc21 12602321 TXNYHRGKYQIQNZ-YQQQUEKLSA-N 450.673 6.756 0 40 JKAB COc1ccccc1-n1c(SCC(=O)NC(=O)Nc2ccc(C)cc2C)nnc1-c1cccs1 12607052 JYTXBFRGYHALAC-UHFFFAOYSA-N 493.614 5.062 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)cc1OCc1ccccc1 12617470 GQICBJSOGJSFIN-PDDLMNHVSA-N 462.549 6.517 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1 12618292 DWOUHHDXTRZIKD-NUJGCVRESA-N 457.617 6.186 0 40 JKAB CCOc1ccc(-c2nnc(S)n2CC(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)cc1 12767893 KUVKYVBBZDSMPD-UHFFFAOYSA-N 479.631 5.320 0 40 JKAB Cc1ccc([C@@H](NC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)c2cccs2)cc1 12784852 YDEUCHJMMDABAX-XMMPIXPASA-N 471.607 5.401 0 40 JKAB C[C@H](Sc1nnc(-c2cccnc2)n1C)c1nc2cc(Cl)ccc2n1Cc1ccccc1 12801571 YDTNTWFFRXTVKO-INIZCTEOSA-N 460.994 5.782 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Nc2cc(S(C)(=O)=O)ccc2C)cc1 12908221 KDTKWADQUFRJHZ-UHFFFAOYSA-N 462.571 5.127 0 40 JKAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccccc3N3CCCC3)[C@@H]2c2ccccc2)cc1 13108268 TZFCLGTUGGECCG-YWEHKCAJSA-N 469.585 5.418 0 40 JKAB Cc1cccc(N(C(=O)CCC(=O)Nc2ccccn2)[C@@H](C(=O)NC(C)C)c2ccc(Cl)cc2)c1 13501375 WDWYRWUWRCVUKM-AREMUKBSSA-N 493.007 5.061 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2cccc(F)c2)o1 13513457 CIHFWEMYTNHVLV-FQEVSTJZSA-N 468.554 5.791 0 40 JKAB COC(=O)c1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 13596180 WSNUUGWFDMGKIM-DEOSSOPVSA-N 480.973 5.153 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)c(Br)c1 13683959 FKRMUWUPTIBCQU-UHFFFAOYSA-N 495.417 5.694 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccc(OC)c4)=NN32)cc1 13759592 JYJOVWQAMGCFBP-UPVQGACJSA-N 465.347 5.709 0 40 JKAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(Cc1ccccc1)C3 13940892 ODZJEPAXGWKIGJ-UHFFFAOYSA-N 497.686 5.177 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(CN2CCCC2)cc1 14121379 KVWQKFXEDOCLSN-JOCHJYFZSA-N 462.421 5.372 0 40 JKAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)c1 14269240 FCSMUPXFRRLYCM-UHFFFAOYSA-N 473.554 5.599 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1C(F)(F)F)c1cccc(OCc2ccccc2)c1 14269508 LWLWFGYASOOEGG-UHFFFAOYSA-N 464.896 6.065 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)/C=C/c3ccccc3)CC2)cc1 14291240 IGFBVKDTARGTGN-NTCAYCPXSA-N 459.977 5.263 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1Cl 14411726 LGZOZZZDUDMZHN-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(C(C)C)cc1)N(CCCn1ccnc1)C3=O 15671142 VFGKBSYHCJLCKV-RUZDIDTESA-N 455.558 5.365 0 40 JKAB CCCN(CC1CC1)C(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 15979180 FZYCEONNJUMDHJ-UHFFFAOYSA-N 491.499 5.954 0 40 JKAB CCCCc1ccc(-n2c(SCC(=O)C34CC5CC(CC(C5)C3)C4)nnc2-c2ccc(C)cc2)cc1 15980015 DNDOBZYYCMPERH-UHFFFAOYSA-N 499.724 7.463 0 40 JKAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Sc2ccccc2)cc1Cl 16692761 KWARNTCZXVBJLY-UHFFFAOYSA-N 491.034 5.149 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccccc2)cc1 16788740 PVGDQCFMLDVTPC-UHFFFAOYSA-N 458.587 5.681 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCc4cccc(C(F)(F)F)c4)nn3)s2)cc1 16838440 JOUDJNLEAWYPLO-UHFFFAOYSA-N 473.545 6.895 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)cc1 17112891 CTUYAJMFVUBSHE-UHFFFAOYSA-N 466.578 5.517 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Br)c2)cc1C 17251085 QKPKDZSURWRXAZ-UHFFFAOYSA-N 483.391 5.554 0 40 JKAB O=C1C[C@H]2Sc3ccccc3N=C2N(Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1 20030963 UUVUDUISUGPWPM-JOCHJYFZSA-N 467.516 6.059 0 40 JKAB Cc1cccc(C(=O)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 20164156 FVMFGPJQGWVGNB-UHFFFAOYSA-N 489.619 5.795 0 40 JKAB CCc1ccccc1N(CC(=O)N(C)Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 20456739 CZDHVZYLWDUKOU-UHFFFAOYSA-N 471.022 5.065 0 40 JKAB C[C@@H]1CCc2sc3nc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)n4ncnc4c3c2C1 20478601 CASPWZFPOVHQKI-HXUWFJFHSA-N 494.668 5.375 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 20487530 BGHSAOIDYDMFNM-QFIPXVFZSA-N 480.630 5.083 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c(C)c1 20492805 WXHCYEXLNWKSDT-QGZVFWFLSA-N 483.461 5.029 0 40 JKAB COc1ccccc1NC(=O)N1CCC2(CC1)N=C(SCc1ccccc1)C(c1ccccc1)=N2 20578337 ZBYAWZFBAFAUCN-UHFFFAOYSA-N 484.625 5.854 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1 20610567 WMLWZENGJVRESV-UHFFFAOYSA-N 481.408 7.318 0 40 JKAB CCOc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(Cl)cc2)cc1 20970337 QNGMXYOAQCSDIG-DEOSSOPVSA-N 458.949 6.016 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1 21578113 QWEVWFBWDZENQO-UHFFFAOYSA-N 461.993 5.708 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2cccc(C)c2C)cc1 22347607 ZFILCGOWIXRMMM-QHCPKHFHSA-N 464.631 5.301 0 40 JKAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1 22562420 UBYHYKYSKRUBQQ-UHFFFAOYSA-N 456.365 5.078 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1 22706307 HHUUBYBAVQITBY-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB Cc1cc2oc(=O)cc(Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)c2cc1Cl 22984252 DIGDMEKREXDUPJ-UHFFFAOYSA-N 452.894 5.381 0 40 JKAB CCCCC1CCC(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)CC1 27743493 ZXZULGXHEYLZQQ-UHYCVJNDSA-N 460.467 5.506 0 40 JKAB CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H](c1ccc(C)cc1)c1c[nH]c2ccccc12 27991430 HUPBQUIPAWLEGL-SANMLTNESA-N 458.558 5.754 0 40 JKAB Cc1cc(NC(=S)NC(=O)COc2ccccc2C)ccc1NC(=O)c1cc2ccccc2o1 32114922 SUMMKYDFJJJIFU-UHFFFAOYSA-N 473.554 5.194 0 40 JKAB COc1ccc(Cl)cc1NC(=O)Nc1c(C)nn(COc2ccc(Cl)cc2Cl)c1C 32610406 TVBXQMULTXMYSG-UHFFFAOYSA-N 469.756 6.149 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)oc3C)nc3ccccc3c2=O)cc1 32984726 WYXFPILPOANOCN-UHFFFAOYSA-N 483.593 6.349 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2nc(SCCOc3ccccc3)sc2c1 33018508 RKAWYWFMOGJQRR-UHFFFAOYSA-N 479.583 5.883 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl 33674395 AIFKNDXXSYHPOJ-FQEVSTJZSA-N 486.041 5.199 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)C(F)(F)F)[C@@H](c3ccc(Cl)cc3)[C@H]2C1 33789138 ONVSAZJRVSLQAC-KNIUXPJKSA-N 467.318 6.925 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2ccc(C)cc2C)c1 34690390 JLMLIVSCOWYKBQ-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB CCOc1ccc([C@@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)cc1 35147354 IIBJFJMWXVGUMN-RUZDIDTESA-N 453.498 5.232 0 40 JKAB COc1ccc(-c2cc3c(O)nnc(SCc4nc(-c5cccc(C)c5)oc4C)n3n2)cc1OC 38655101 IWNISPSBEIGLRB-UHFFFAOYSA-N 489.557 5.078 0 40 JKAB Cc1nn(CC(C)C)c(C)c1CCC(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 39996394 APBJYNFUZXQLLC-UHFFFAOYSA-N 473.596 5.397 0 40 JKAB Cc1cc(NC(=O)C2CC2)sc1C(=O)Nc1ccc2[nH]c(-c3cc(F)ccc3F)nc2c1 40146857 LUDQMSTWMMIOKT-UHFFFAOYSA-N 452.486 5.479 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1cccc(Cl)c1)Nc1cccc(Cl)c1 44087219 SSEXFCOARAPXFJ-UHFFFAOYSA-N 454.382 6.577 0 40 JKAB COc1ccc(OC)c2c1[C@@H]1C(=C(C)C)[C@H]2[C@]2(Cl)[C@]1(Cl)C(Cl)=C(Cl)S2(=O)=O 45071355 KLPCBTCFKCSHRO-MJSCVDMRSA-N 470.201 5.222 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2s1 57316041 OECPBTYXNDSPHK-UHFFFAOYSA-N 499.017 5.993 0 40 JKAB Cc1cccc(-c2noc(-c3sc4ncn(Cc5ccc(F)cc5F)c(=O)c4c3C)n2)c1 67260315 MZILNZHPNFMBKR-UHFFFAOYSA-N 450.470 5.118 0 40 JKAB Cc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)[C@@H](c4ccccc4)C3)c(=O)[nH]c3ccccc23)cc1 69383084 YRKQQMWZFBYBBX-XMMPIXPASA-N 479.536 5.046 0 40 JKAB CC1CCN(C[C@@H]2CCCN(C(=O)c3ccc(COc4ccc(Br)cc4)o3)C2)CC1 84699921 PJJSJEKSRBXTPL-IBGZPJMESA-N 475.427 5.205 0 40 JKAB Cc1ccc2c(-c3cc4c(CNCc5ccc6c(c5)OCO6)cnc(C)c4o3)cc(=O)oc2c1C 96115222 HENQUWXPKQNIND-UHFFFAOYSA-N 468.509 5.545 0 40 JKAB biogenic O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Br)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 102695052 CIVBBXOPQCRVEW-HKBOAZHASA-N 483.749 5.154 0 40 JKAB O=C1/C(=C/Nc2ccc(SC(F)F)cc2)c2ccccc2C(=O)N1c1cccc(Cl)c1 103005433 DVJUQYLNUIWKRH-DEDYPNTBSA-N 456.901 6.295 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 103031921 OTIGFLZOVOYDKJ-WSOZGMELSA-N 481.445 5.278 0 40 JKAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@H]1c1c(OC)ccc2ccccc12 103828992 DEJFJZLZUNZBII-RUZDIDTESA-N 489.597 5.058 0 40 JKAB CC(C)[C@@H](C)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CC2 104400118 FQYAGAUSDPSAAO-SQFNAUOLSA-N 462.977 5.693 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccccc1 106708785 WBWKTUKOPXDRDP-UCQKPKSFSA-N 479.985 6.473 0 40 JKAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1OC 106715468 WHXLSMNKVTYDIJ-GRSHGNNSSA-N 496.368 5.180 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccccc1 106970711 AMLWVMQJWZTFCC-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB O=C(Nc1cccc(Cl)c1N1CCCC1)c1cc(I)ccc1Cl 107793083 XQUWDWAPOFCROH-UHFFFAOYSA-N 461.130 5.451 0 40 JKAB CCSC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118929434 YHZGZGRZDIHNML-JBZGATTQSA-N 460.724 7.193 0 40 JKAB O=C(COC(=O)CCC(=O)Nc1cccc2ccccc12)Nc1ccc(Br)cc1Cl 138512657 HZUFLNNSFFRIKV-UHFFFAOYSA-N 489.753 5.156 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCc1ccc(C)cc1 214681619 FPVAKVCXKFMKSO-BUVRLJJBSA-N 488.565 5.258 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 216370688 LDKBSVBIUPZCEN-NDEPHWFRSA-N 484.621 5.648 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 222819797 RIWMMAJHEJRRFJ-LJQANCHMSA-N 451.010 5.758 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223048901 YKDQEDSUXBXCDZ-NDEPHWFRSA-N 490.669 5.721 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 223289117 GDLZEKCBPUJQEH-CUBQBAPOSA-N 456.630 5.482 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 223310092 WFRWYNZBPDGOGC-LVXARBLLSA-N 479.020 5.274 0 40 JKAB CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223423485 HUXIPCGUHCJJOF-HHHXNRCGSA-N 479.020 5.195 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 223449008 GITAHJIZWUVTHL-FQEVSTJZSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(OC)cc1 223470843 PLIITUFPUALKIY-NEKDWFFYSA-N 472.629 5.101 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 223538058 HPAPHIPUXBPEJH-RXFWQSSRSA-N 481.011 5.576 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 223569991 YARHKQGJOKSYBC-IBGZPJMESA-N 495.483 5.285 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2cccc(C(F)(F)F)c2)cc1 223580657 UICLACFVMXWBIK-UHFFFAOYSA-N 484.584 5.540 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223788341 WFGCIFLKKFZZQB-DHIUTWEWSA-N 475.643 5.521 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 223928416 MIBOFRGXUSJODK-QHCPKHFHSA-N 463.449 5.958 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccccc3)o2)N1c1ccc(N2CCOCC2)cc1 223948527 LRIZIOVCYGPABR-KAYWLYCHSA-N 482.609 5.355 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)s2)cc1Cl 224038982 KIUPYAIDYMFWJX-RTWAWAEBSA-N 460.024 5.307 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F 224119083 VQIDEZMYKSOJTE-INIZCTEOSA-N 495.458 5.153 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224423965 RBSOQURUFHFEAF-MHZLTWQESA-N 474.620 5.540 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 224446753 QMAZSFRKZPRYKJ-XZOQPEGZSA-N 484.383 6.965 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 224456045 VLBSBRPTELHQLS-RUZDIDTESA-N 497.010 5.413 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2cccnc2)c1C 224558844 JQKCZZLXCCJNSD-LOSJGSFVSA-N 455.587 5.070 0 40 JKAB CN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NC(C)(C)CC(C)(C)C)S1(=O)=O 224573554 TWADXYSGQJURHJ-UHFFFAOYSA-N 461.027 5.210 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc3ccccc23)[C@@H](C)C(=O)NC2CCCCC2)c1 224723481 AAUJYAYVQJWYJL-QFIPXVFZSA-N 458.602 5.393 0 40 JKAB Cc1cccc(C(C)C)c1N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)S(C)(=O)=O 224858925 FOOUXIUVFKTKDH-UHFFFAOYSA-N 499.076 5.711 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 224880799 WGVNXJYBNQTZJZ-AWEZNQCLSA-N 473.853 5.682 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)ccc21 224892546 KXBBZSNOWAAVOM-UHFFFAOYSA-N 477.630 5.616 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c(Cl)c1 224998164 LYIBNYMVUYOIDB-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(CC)cc1Br 225124611 TUXYJANDQFPKCV-QFIPXVFZSA-N 489.454 5.032 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 225189613 BVNOWVSRYRQEGO-RUZDIDTESA-N 470.654 5.624 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C)cc1 225251120 MUEJSCDKDTZCBW-LJQANCHMSA-N 459.428 5.024 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 225278886 CAFFEGRHFKMLJU-HZPDHXFCSA-N 485.452 5.698 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225635947 WUMYRJXWGIWLSU-SANMLTNESA-N 493.047 5.402 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C1CCCC1 225683700 AEMUIPHCZBZSCB-FTJBHMTQSA-N 473.646 5.308 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1)c1ccc(OC)c(C)c1 225798164 DRCXNEOCMMTAHS-QHCPKHFHSA-N 466.603 5.302 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1 225808467 YTDTXFRDSSHROQ-HMAPJEAMSA-N 489.424 5.715 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 225814337 SFVJFYHEOLOXIG-FQEVSTJZSA-N 450.604 5.466 0 40 JKAB C[C@@H](NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 225863952 NENBCSBSMDLXOR-MRXNPFEDSA-N 489.424 5.626 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1C(F)(F)F 225955540 ZPPYABPRBDRNPY-UHFFFAOYSA-N 455.904 6.081 0 40 JKAB CC(C)n1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 252479016 AZMIVDJTARETKJ-UHFFFAOYSA-N 452.967 5.357 0 40 JKAB CCCc1ccc(OCC(=O)O)c([C@H]2C[C@@](C)(NC(C)=O)C[C@@H](c3cccc(Cl)c3)O2)c1 257201568 AIEOVUCHVNLSBH-ARNLJNQMSA-N 459.970 5.244 0 40 JKAB Cc1ccc(C(=O)N2CCOC[C@H](Cc3cccc4occc34)C2)cc1NCc1ccncc1 257303343 SGVCTNMGPXWYEG-JOCHJYFZSA-N 455.558 5.080 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1NC(=O)c1ccc(Cl)cc1 408554005 XZRZWLNGADVPOE-UHFFFAOYSA-N 466.946 5.555 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1cccc(F)c1 408613209 YACVDESQWKXSHK-UHFFFAOYSA-N 454.756 7.376 0 40 JKAB CC(C)OC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 408619751 HDZJIAYYZLSBSE-PJEHFJQTSA-N 489.571 5.675 0 40 JKAB Cc1cccc(C)c1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408639986 HTHDYCKYEMEMBN-SFHVURJKSA-N 479.374 5.850 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3)cc2)cc1C 408640534 JFKOMPYIKFDGEO-KRWDZBQOSA-N 469.368 6.394 0 40 JKAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 408655089 KUKZHLBTPXRCSO-YXVKNGOVSA-N 469.537 5.506 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)c(C)c2)cc1C 408674664 DVUYOAFLAWDIAL-UHFFFAOYSA-N 493.412 5.737 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2ccc(C)cc2C)c1 408693583 AKESPOFHRJAHEN-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(F)cc3)nc2-c2ccc(Br)cc2)c1 408696196 XOYKKKNYVOXNTD-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB O=C(COC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)c(Cl)c2)n1)c1ccccc1 408697863 MALYDLBGQLTNEX-UHFFFAOYSA-N 470.287 5.420 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(CC)cc3)nc2-c2ccc(Br)cc2)cc1 408698948 QFTUPWRGOYWPRQ-UHFFFAOYSA-N 491.389 5.910 0 40 JKAB O=C(O)c1ccc(COc2ccccc2/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1 408959881 HJFGCRLXYFXXAO-XKZIYDEJSA-N 479.941 5.854 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Br)c1OCc1ccccc1Cl 409031475 GWSPWLOQGLLUEX-YVLHZVERSA-N 495.826 5.110 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(Cl)c1OCc1ccccc1F 409100481 NWPURFXHJVIRFX-IUXPMGMMSA-N 477.841 6.578 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n(-c3ccc(OC)cc3)c(=O)c2c1C 409117803 NFACJUSWHGUNRM-IAGOWNOFSA-N 499.702 5.598 0 40 JKAB Cc1c(Cl)cccc1NCc1ccc(OCc2cccc3ccccc23)c(Br)c1 409119120 QRDKKVFLBQCTTG-UHFFFAOYSA-N 466.806 7.755 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)c(Br)c2)c2ccccc21 409120268 WBEATSNEAXOXJB-STZFKDTASA-N 466.350 6.464 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(CC(=O)NC3CCCC3)c12 409129113 ULRDRKPQWAORMM-HAHDFKILSA-N 473.598 5.503 0 40 JKAB CCN1C(=O)S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccc(Br)cc23)C1=O 409132688 KMZHGQMAPIDSOK-UWVJOHFNSA-N 493.785 6.301 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)c(C)c4)o3)N(C)C2=S)cc1 409144089 NGJPBVOWXVCJFG-STZFKDTASA-N 497.414 6.021 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 409167010 HWRXLPXMJUEYII-MUUNZHRXSA-N 490.694 5.475 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1OCC 409178162 FDWWWUWCRWPCET-HAHDFKILSA-N 482.602 5.556 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 409181331 BLVMZWBBPLZPMM-IBGZPJMESA-N 454.617 5.532 0 40 JKAB COc1ccc(-c2sc(NC(=O)CCC(=O)c3ccc(F)cc3)nc2-c2ccccc2)cc1 409200232 QZGUXOCKEXWZTN-UHFFFAOYSA-N 460.530 6.226 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(C)cc3C)cc2Br)c1 409263209 IHOJKUWVGUURJW-UHFFFAOYSA-N 453.380 6.004 0 40 JKAB O=C(Oc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1I 409266336 YDALEWXRDIHSNV-UHFFFAOYSA-N 457.292 5.787 0 40 JKAB CCOc1cc(CNc2ccccc2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409269374 ICQZMJOZWWXKBO-UHFFFAOYSA-N 483.406 6.094 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 409336507 ONBBNSVATMSLOZ-ATVSQVCMSA-N 494.701 5.795 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccncc1 409357076 IPVACQGYZXUODT-BKUYFWCQSA-N 452.919 5.564 0 40 JKAB CCCCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367270 PEKGOJMJOLIUHN-UHFFFAOYSA-N 492.685 5.827 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 409411470 XHFDIYOKKTULOF-UHFFFAOYSA-N 494.701 5.902 0 40 JKAB COc1cccc(CN2CCC3(CCCCc4ccccc4OCCN(C(C)C)C3=O)CC2)c1OC 643563662 JWOMJFDEFUVPCR-UHFFFAOYSA-N 494.676 5.328 0 40 JKAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)c1c(F)cccc1F)CC2 643565340 XAWZYGXATMHJMJ-UHFFFAOYSA-N 484.587 5.231 0 40 JKAB CCN1CCCCCCCN(C(=O)COc2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582842 BSUKXWPZEJFCJQ-IAPPQJPRSA-N 492.660 5.710 0 40 JKAB CN(C)c1cc(NC(=O)C(=O)Nc2cccc(Oc3ccnc4ccccc34)c2)cc(C(F)(F)F)c1 1615055707 MSHGQJVQXDHJEP-UHFFFAOYSA-N 494.473 5.689 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CCCC3)c(OC)c1 644091 OJNDJJPUYWFSPY-UHFFFAOYSA-N 454.523 5.288 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1)NC[C@@H]1CCCO1 716531 QVYAZVFBIRFFND-AWEZNQCLSA-N 496.441 5.243 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2-c2ccccc2)cc1 863310 OLRUXBDYVXNFRH-UHFFFAOYSA-N 479.403 5.736 0 40 JKAB COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)cc1 865689 CVTGSGOHOMDDSE-SJORKVTESA-N 464.875 5.135 0 40 JKAB COc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 878677 SULNWLMONROBGZ-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)Nc2ccc(F)cc2)cc1 884360 IAKLFAVUNZXFHW-UHFFFAOYSA-N 477.561 5.084 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)c2ccc(OC)cc2)cc1 970719 IZIXCIOIDIPLDB-UHFFFAOYSA-N 457.526 5.765 0 40 JKAB Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 1331613 KPOMTAQOAVXSEI-SANMLTNESA-N 458.583 5.279 0 40 JKAB Cc1ccc(C)c(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NCc2ccco2)c2ccccc2)c1 1365009 ABYIKXPMJHBVSR-DEOSSOPVSA-N 473.598 5.674 0 40 JKAB CCCC(CCC)(C(=O)Nc1ccc2nc(C)cc(N)c2c1)C(=O)Nc1ccc2nc(C)cc(N)c2c1 1646552 VAKZBAMTXDRZJJ-UHFFFAOYSA-N 498.631 5.728 0 40 JKAB CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C 2101138 GFSADSWYLWESJW-QZFXGGELSA-N 453.667 5.862 0 40 JKAB biogenic CCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@]4(O)CCCC[C@@H]4[C@H]3c3ccccc3)ccc12 2119656 VYBJTOSVDAFBJG-SUHSUELASA-N 475.585 5.019 0 40 JKAB biogenic COc1ccc(NC(=O)c2c(N)n(-c3cccc(Cl)c3)c3nc4ccccc4nc23)cc1OC 2195282 KVRUCYADCXTIBJ-UHFFFAOYSA-N 473.920 5.079 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NCc1ccc(Cl)c(Cl)c1 2226598 JUERLMBEJFYCGL-UHFFFAOYSA-N 470.385 5.045 0 40 JKAB CCCCCCSc1nnc2n(CCCCCC)c3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3 2248139 MKCLDEDNZAAEKE-NDEPHWFRSA-N 480.722 7.035 0 40 JKAB CCCn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2251182 AJFMZWQEOLSKAI-HXUWFJFHSA-N 487.669 6.198 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccc(OC)cc5)cn4c2C(=O)NC2CCCCC2)CCCC3)cc1 2410708 BBMUDDJTDLAMNW-UHFFFAOYSA-N 497.639 6.491 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2cc(C)ccc2C(C)C)cc1 2421051 GLOLUICCYJJQAE-UHFFFAOYSA-N 472.585 5.600 0 40 JKAB O=C(CCc1ccccc1)Nc1nc2n(n1)[C@H](c1ccccc1Cl)C[C@@H](c1ccc(Cl)cc1)N2 2431542 FSGQZQYDFZPKCU-GOTSBHOMSA-N 492.410 6.303 0 40 JKAB CNC(=O)CSc1nnc(-c2cc(Cl)ccc2OC)n1-c1ccc(Oc2ccccc2)cc1 2647006 XCSWULWVMVDQHT-UHFFFAOYSA-N 480.977 5.227 0 40 JKAB CC[C@H](c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1Cc1ccccc1)N(C)C 2659275 VFYSJYCPUZMBGD-LJQANCHMSA-N 477.556 5.089 0 40 JKAB Cc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)N(C)c3ccccc3)c1C2 2713406 UVQLLENWPLBONV-UHFFFAOYSA-N 453.567 5.904 0 40 JKAB CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(CC)cc3)cnc3ccc(F)cc23)cc1 2715798 MIOUHAXTZBLDJG-UHFFFAOYSA-N 463.530 5.399 0 40 JKAB Nc1cccc(-c2nc3cc(S(=O)(=O)c4ccc5oc(-c6cccc(N)c6)nc5c4)ccc3o2)c1 2742566 RHGPATLLEAKESN-UHFFFAOYSA-N 482.521 5.300 0 40 JKAB CC(C)N(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1)c1ccccc1 3227225 DNIVAXUCKLUCNH-UHFFFAOYSA-N 463.990 5.573 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12)NC1CCCCCC1 3235810 JZYFBMFHCCXPPL-UHFFFAOYSA-N 478.592 6.565 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1C 3254752 WJESBFKIVXDDBM-UHFFFAOYSA-N 450.947 6.354 0 40 JKAB CCO[C@@]1(c2cccs2)OC(c2cccs2)=C(c2cccs2)O[C@H]1c1cccs1 3268160 QXVGMZFEPIFXBI-VXKWHMMOSA-N 458.651 7.436 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1cc2c(C)nn(-c3ccc(Cl)cc3)c2s1 3275047 VMZVMGWPJXZHKE-GMAHTHKFSA-N 477.033 5.805 0 40 JKAB Cc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)c1 3285613 AMAWYCKWVRWSIW-LJQANCHMSA-N 462.663 6.785 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)COC(=O)c3cccnc3Cl)sc3c2CCCC3)cc1 3320645 DRTKTXNYSFCJNA-UHFFFAOYSA-N 468.962 5.010 0 40 JKAB O=S(=O)(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cc(C(F)(F)F)ccc1Cl 3331637 KLHTZVJAQJLXSW-UHFFFAOYSA-N 477.895 6.012 0 40 JKAB Cc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)NCCC3=CCCCC3)c3ccccc3n2)c(C)c1 3411284 JWUIBGFFLWLLTN-NRFANRHFSA-N 456.586 6.071 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cc(-c4cccs4)nc4ccccc34)o2)c(C)n1C1CC1 3417164 RYXKGQYTUJILKP-UHFFFAOYSA-N 486.622 6.742 0 40 JKAB CCCn1c(S(=O)(=O)Cc2ccc(C(C)(C)C)cc2)nc(-c2ccccc2)c1-c1ccccc1 6181438 NRHSWULWGHEDJM-UHFFFAOYSA-N 472.654 6.899 0 40 JKAB CCOc1cccc(OCC)c1NC(=O)CSc1nc(-c2ccccc2)nc2ccccc12 6631341 QXCOIYLMMAXRDF-UHFFFAOYSA-N 459.571 5.825 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C=C(c3ccccc3)OC2=O)[C@@H]1c1ccccc1 8430785 QLHUDUSIVLBNOW-YIXXDRMTSA-N 472.928 5.200 0 40 JKAB CCOc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4cc(C)cc(C)c4)sc3n2)cc1 8445864 BMYXGSSYZOPADE-UHFFFAOYSA-N 493.632 7.480 0 40 JKAB O=C(c1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1cn(Cc2ccccc2)c2ccccc12 8741345 RBLPKIQWCNGUSE-PMERELPUSA-N 455.561 6.681 0 40 JKAB C[C@@H]1CCN2c3cc(Cl)ccc3CC3(C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)[C@@H]2C1 8773721 KNFUOTWIWJKHHF-CLOONOSVSA-N 499.998 5.687 0 40 JKAB Cc1c(-c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)oc2ccc(F)cc2c1=O 8775459 JSCNEQZEVLDPPO-UHFFFAOYSA-N 457.910 5.386 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1F)c1ccccc1Cl 8810408 YVNFMIPGTIUXCT-UHFFFAOYSA-N 496.947 6.325 0 40 JKAB Cc1sc2nc([C@H](C)OC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c(=O)c2c1C 8825653 OIJFOVUDOZKVHQ-QMMMGPOBSA-N 464.387 5.557 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2c(C)c(C)cc(C)c2C)CC1=O 8828208 BNHNEMPDBPXYCK-QFIPXVFZSA-N 453.586 5.847 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(Cl)c(C)cc4O)c3[C@@H]2c2ccccc2F)cc1 8845170 VPVZJFQMADAAFG-SANMLTNESA-N 491.950 5.680 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1Br 8895288 IBACKKHGRSTKPF-UHFFFAOYSA-N 481.721 5.647 0 40 JKAB Cc1nnc(SCc2ccccc2)n1NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 8901287 IMPYXBQAQICNJY-CSKARUKUSA-N 485.396 6.229 0 40 JKAB Clc1ccc(C(c2ccc(Cl)cc2)c2nnc(C(c3ccccc3)c3ccccc3)o2)cc1 8927012 NNZMMHKLSAHORD-UHFFFAOYSA-N 471.387 7.737 0 40 JKAB CCc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@H](C(C)(C)CC)C4)cc1 8974119 HGOQUDLLWKMCJC-FQEVSTJZSA-N 475.654 7.490 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1 9064964 VXWJLEOINLJZML-MDWZMJQESA-N 464.015 6.452 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc(COc4ccc(C)cc4)n[nH]3)cs2)cc1OC 9120256 JBKVLZUEYRUOBZ-UHFFFAOYSA-N 468.604 5.515 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cs1 9245254 ZFRAGXINTUEYEN-UHFFFAOYSA-N 461.572 5.456 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc4ccccc4n32)c(OC)c1 9288543 QNJGYXJXCDFTTL-VWLOTQADSA-N 454.530 5.290 0 40 JKAB O=C(Nc1oc2ccccc2c(=O)c1-c1ccc(Br)cc1)c1ccc(Cl)cc1 9327667 SBUBQMCJZYVYEC-UHFFFAOYSA-N 454.707 6.128 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1cccs1)c1cccs1 9335486 HTKQDNWJLUXFTI-GHRIWEEISA-N 473.626 5.246 0 40 JKAB CCOc1ccccc1OCCCC(=O)N(Cc1ccccc1)[C@H](C)c1cccc(NC(C)=O)c1 9389846 KZUCRTUHJUFLKY-JOCHJYFZSA-N 474.601 5.993 0 40 JKAB CCOc1ccccc1C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc(F)cc1 9391255 JUKVNYWLHGOTCY-QHCPKHFHSA-N 465.521 5.060 0 40 JKAB O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9443095 CISOMAIHIPYMNU-UHFFFAOYSA-N 461.798 5.003 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)sc2c1CCN(C(C)=O)C2 9640063 QMZIVHPXTSEEAZ-UHFFFAOYSA-N 497.623 5.030 0 40 JKAB CC(=O)N(c1nc(CSc2nc(C3CC3)n(-c3ccccc3)n2)cs1)c1ccccc1F 9816547 MDHCAMAXXCKDPU-UHFFFAOYSA-N 465.579 5.717 0 40 JKAB O=C(CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)N1CCCc2ccccc21 9883034 XNPUSVKJCZZBGC-UHFFFAOYSA-N 484.606 6.085 0 40 JKAB COc1ccc(-c2s/c(=N\C(=O)c3ccc(OC)c(OC)c3)n(C)c2-c2ccc(OC)cc2)cc1 10042276 JKCCUMUVEKOWEO-DQSJHHFOSA-N 490.581 5.196 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 10314480 KIAFAGGCJXBSSI-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)c1ccccc1SCc1ccccc1 10329115 FKIYEUXCSGWMPL-UHFFFAOYSA-N 462.467 6.949 0 40 JKAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 10684328 JBEUMIYLEJMVIN-OAHLLOKOSA-N 461.400 5.292 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)C(C)(C)Oc2ccc(Cl)cc2)cs1 11482033 AOCBISXXXPACNI-UHFFFAOYSA-N 458.967 5.187 0 40 JKAB FC(F)(F)c1ccc(/C=C\c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1 11679874 ZTFBIUXIQYRUNT-JYRVWZFOSA-N 468.479 6.057 0 40 JKAB O=C(NC(NCCOC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1 12429019 OJHSLZFFOHJDNT-UHFFFAOYSA-N 498.895 5.466 0 40 JKAB CC(C)(C)c1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)cc1 12623466 PDDHITNQHSFAGR-UHFFFAOYSA-N 453.991 6.584 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)n2CC(C)C)cc1 12656674 SLEXADNRVKUWLC-TUACAJSNSA-N 487.710 6.172 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)OCCSCC(=O)Nc3cccc(Cl)c3C)o2)cc1 12707635 IBJXMGXMLQGYNY-UHFFFAOYSA-N 492.022 5.014 0 40 JKAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N(C4CCCCC4)C4CCCCC4)C3=O)ccc2c1 12869600 YLYDMMHOOPSXHE-GDLZYMKVSA-N 491.632 5.109 0 40 JKAB FC(F)(F)c1cccc(-c2nnnn2-c2cc(OCc3ccccc3)c(Cl)cc2Cl)c1 12960092 FPRPHNXVXPLLTG-UHFFFAOYSA-N 465.262 6.234 0 40 JKAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1nc(C45CC6CC(CC(C6)C4)C5)cs1)(C3)C2 13008099 FVXSLPAGYYHPMA-UWVRYCPNSA-N 453.652 5.025 0 40 JKAB O=C(CSc1nc(CCc2ccccc2)nc2sc3c(c12)CCCC3)NCCc1ccccc1 13027851 RKSWNEKDKWVSCC-UHFFFAOYSA-N 487.694 5.806 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C 13032209 WYDKTELBKGWMAD-SANMLTNESA-N 487.604 5.029 0 40 JKAB Cn1c(SCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)nnc1C1CC1 13116274 LRTWVPWHXKHAKG-UHFFFAOYSA-N 479.606 5.281 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 13128129 GYKZYULSPXYHEG-UHFFFAOYSA-N 498.609 5.062 0 40 JKAB COc1ccc(C(C)=O)cc1COC(=O)c1ccccc1OCc1ccc(Cl)cc1Cl 13129534 HFETZQXRGGYXRP-UHFFFAOYSA-N 459.325 6.141 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1 13131749 UZTSBDMMRJSSJV-LITSAYRRSA-N 463.556 6.409 0 40 JKAB Cc1ccc(-c2csc(NC(=O)[C@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)n2)cc1 13135082 WFHOUXUQBREKPX-AWEZNQCLSA-N 470.645 5.294 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2C)cc1 13497442 XYIXGIKAAVOXDF-AREMUKBSSA-N 476.642 5.898 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2OC)cc1 13498053 VSJDHZVDCQUYTL-AREMUKBSSA-N 478.614 5.141 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499438 RABRPDHSRVXDGO-QHCPKHFHSA-N 478.666 5.492 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(Cc1ccccc1Cl)C(=O)c1ccccn1 13502121 GTSFNWZCBDIVDN-RUZDIDTESA-N 479.983 5.707 0 40 JKAB c1ccc(CSc2nnc3c4c5c(sc4nc(SCc4ccccc4)n23)CCC5)cc1 13514119 SQUTWDPRDPSUGE-UHFFFAOYSA-N 460.653 6.412 0 40 JKAB COc1ccc(-c2[nH]c(-c3ccc(OCc4ccccc4)c(OC)c3)nc2-c2ccccc2)cc1 13552548 YFYOMSXXXFUGAE-UHFFFAOYSA-N 462.549 7.007 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CC[C@@H](c1ccccc1)C2)c1ccc(Cl)cc1 13575563 MLIJTSBAUNGYCE-HXUWFJFHSA-N 455.941 6.200 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13678221 VUQLYRMUENRCNK-GFCCVEGCSA-N 496.243 5.481 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc2ccccc2c1 13751383 CYFFLCICLQOQOT-DSNGMDLFSA-N 454.913 5.544 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CC(c3ccccc3Cl)=NN1C1(CCN(Cc3ccccc3)CC1)O2 13787439 WYMGHHKMSKGCID-SANMLTNESA-N 458.005 6.184 0 40 JKAB CCc1ccc(O[C@@H](C)C(=O)Nc2ccc(NC(=O)[C@@H](C)Oc3ccc(CC)cc3)cc2)cc1 14039982 HTEOOPFULWSKAG-BGYRXZFFSA-N 460.574 5.623 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 14271271 PGEWFTXOIHQJIK-UHFFFAOYSA-N 471.538 5.334 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccc(Cl)cc2C)cc1 14411341 ZOVUPINYUSFZGE-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CCn1ncc2c(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)cc(-c3cccs3)nc21 14777654 UEHAVFIQMVKAKW-UHFFFAOYSA-N 475.555 5.284 0 40 JKAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1cccc(OCc3ccccc3Cl)c1)CC(=O)N2 15083850 JPSKCIXVZOMQEZ-GOSISDBHSA-N 480.355 5.331 0 40 JKAB O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 15225682 YFPUHFZCVOZYIZ-UHFFFAOYSA-N 468.516 6.369 0 40 JKAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1 15391484 JTLLTCFVSIBLPL-UHFFFAOYSA-N 455.388 5.228 0 40 JKAB COc1ccc(C)c2sc(N3CCN(C(=O)c4ccccc4Oc4ccccc4)CC3)nc12 15882433 DTGTVTKBDMEOBG-UHFFFAOYSA-N 459.571 5.368 0 40 JKAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1Cc1ccc(Cl)cc1 16031535 FVTHLJDYOKXTBC-CLJLJLNGSA-N 483.999 5.291 0 40 JKAB biogenic Cc1ccc2nc(Nc3cccc(/C=C/C(=O)O)c3)c(Nc3cccc(/C=C/C(=O)O)c3)nc2c1 16348366 ILJIZZRZLICCAE-JOWSBRCASA-N 466.497 5.621 0 40 JKAB O=C(CSc1nc(-c2cc3ccccc3oc2=O)cs1)Nc1nc2ccccc2s1 16525663 TYYGUBMFNKSDBA-UHFFFAOYSA-N 451.554 5.257 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(OCc3ccccc3)cc2)N1c1ccccn1 16736078 IRQCPITWAQZPIY-SANMLTNESA-N 460.489 5.517 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCC2)c1sc2ccccc2c1Cl 16753407 OQGWQTRHZSLQLI-UHFFFAOYSA-N 468.003 5.682 0 40 JKAB Cc1ccc(SCc2nn(CC(=O)Nc3c(C)cc(C)cc3C)c(=S)n2-c2ccccc2)cc1 16769389 VCYHIKZPTISSFW-UHFFFAOYSA-N 488.682 6.568 0 40 JKAB Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 17052161 OOALGLUCAAAQGJ-UHFFFAOYSA-N 485.535 5.255 0 40 JKAB Cc1ccc([C@H](NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)c2ccccc2)cc1 20110592 MJUCNSQTPJZPJR-HHHXNRCGSA-N 470.594 5.624 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 20492509 PFNKZYKNIIMKBI-QFIPXVFZSA-N 472.994 5.554 0 40 JKAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 20492962 LGRPFUPBASQWMC-AWEZNQCLSA-N 465.358 5.200 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20493747 QOWLLNZMLILZDZ-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB CC(C)c1ccc([C@@H]2CC(=O)c3cn4nc(SCc5ccc(Cl)cc5)nc4nc3C2)cc1 20671805 PYCWZKFDIUWCJO-IBGZPJMESA-N 463.006 6.106 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 22428453 PKPBRKLFYZYBTR-UHFFFAOYSA-N 461.008 5.286 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccc(C)cc1 22527892 WLYRMEZHPAZREH-HSZRJFAPSA-N 450.604 5.602 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 22534283 HIIGHOPNOICBNT-MRXNPFEDSA-N 458.967 5.031 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)Cc2ccccc2Cl)cc1 22535952 DSDZJHQBYWLGRN-JOCHJYFZSA-N 499.076 5.642 0 40 JKAB O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCN(c2ccccc2Cl)CC1 23053482 VUDUCGKBWPZRNP-UHFFFAOYSA-N 468.409 6.233 0 40 JKAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 23990013 JWEIWZHWGYDYPK-UHFFFAOYSA-N 470.957 5.010 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccccc2OC)n1C1CCCCC1)c1ccccc1C 24755573 PFVBUSDWZVYTDM-UHFFFAOYSA-N 464.635 5.913 0 40 JKAB C[C@@H](c1nnc(SCc2csc(-c3ccco3)n2)n1-c1ccc(F)cc1)N1CCCCC1 25353771 YMNGSJKSWKWKSQ-INIZCTEOSA-N 469.611 5.962 0 40 JKAB CCCCCOc1ccc([C@@](O)(c2ccccc2OC)[C@H](CN2CCOCC2)c2ccccc2)cc1 27242452 UVBHGFSXINBPSV-BVRKHOPBSA-N 489.656 5.616 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1c(F)cc(Br)cc1Br 27977318 NGGUCOLJMMMMBN-UHFFFAOYSA-N 495.190 5.725 0 40 JKAB COc1ccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)cc1OCc1cccnc1 32832252 MAIKRPZELTWQNQ-UHFFFAOYSA-N 482.462 5.434 0 40 JKAB COc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1 33527408 VHBFCGGYEVNZTG-HYARGMPZSA-N 462.889 5.434 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1Cl 33720510 XEYSGSPZIHLWKR-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)cc2C(F)(F)F)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 35646842 LCHREUTYUOQJEN-ZDLGFXPLSA-N 493.850 6.419 0 40 JKAB Cc1cccc(NC(=O)Cn2cc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 39556848 QYBOEEGJMBISAB-OEAKJJBVSA-N 484.943 5.339 0 40 JKAB Cc1nc2nc(N3c4ccccc4C[C@H]3C)[nH]c(=O)c2c(=S)n1-c1cc(Cl)cc(Cl)c1 40386941 VOBKAEWILCKJBQ-LLVKDONJSA-N 470.385 5.536 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3nnc(C)s3)n2-c2cccc(C(F)(F)F)c2)cc1 44087793 LTHNYPVQTIYHLK-UHFFFAOYSA-N 489.548 5.757 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 49932081 UIPPODLKCFDRJH-NEWJYFPISA-N 489.358 5.392 0 40 JKAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)cc1C 57488550 FSYUVRLBPKNPMZ-UHFFFAOYSA-N 463.628 5.205 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)/C=C/c4ccccc4)cc3s2)cc1 59459204 GPDMONVGJXRSRP-OVCLIPMQSA-N 487.650 6.802 0 40 JKAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5C)oc4C)ccn3n2)cc1 64977362 ZPXKYAUHPVHDPO-UHFFFAOYSA-N 468.557 5.662 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(NC(=O)C2(c3cccs3)CCCC2)s1 70635084 MSDYEQFAGYUDRQ-UHFFFAOYSA-N 488.660 5.180 0 40 JKAB Cc1noc(C)c1-c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 95082661 GRGGJSHXLHVROE-SANMLTNESA-N 482.536 5.493 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N[C@@H](c4cccc(Cl)c4)C3=C(O)C2)cc1OC 100426520 SGSYMFQWQRFZCT-MYUZEXMDSA-N 460.961 6.986 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(O)=C2[C@@H]1c1ccc(OC)cc1 100429305 NBMXHYFAFIQFLW-CHJDUVSTSA-N 466.581 6.964 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13c4c(OC)ccc(OC)c4[C@H](C[C@@H]12)[C@H](C(C)C)[C@H]3O 100748311 DLBTTXKMLBYQCR-VJLAHQNYSA-N 470.650 5.471 0 40 JKAB CCOc1cc(C(=O)NCC23C[C@@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)cc(OCC)c1OCC 100887030 BOUIQJVVMMEDSQ-FEMCMSFOSA-N 491.672 6.459 0 40 JKAB Cc1c(-c2ccccc2)c(-c2ccccc2)c(C)c(-c2ccc3c(c2)CCCC3)c1-c1ccccc1 104189132 RGIBQFPPUDQEIL-UHFFFAOYSA-N 464.652 9.850 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc(Cl)c1OCC(=O)OC 106682656 VKIRKHSDPXUULA-ZDLGFXPLSA-N 496.368 5.180 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 109034339 UMMDGRWIKOXTED-UHFFFAOYSA-N 483.406 6.094 0 40 JKAB CCCC[Sn](CCCC)(CCCC)OC(=O)[C@@H](OC(C)=O)c1ccccc1 195998896 WJLNJZMTFIOXKN-ZWACTXNCSA-M 483.237 6.180 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222946368 CXIFMAIXIBKPLP-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 222985835 QHLDURSTGWXOHX-HNNXBMFYSA-N 453.435 5.418 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 223085182 HDXIJUAKPSVMCI-RUZDIDTESA-N 481.061 5.349 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223143717 HXRMZIAQCYSFTI-OAHLLOKOSA-N 471.812 5.359 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 223414510 GFEGHDANWRGECI-INIZCTEOSA-N 485.452 5.699 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccccc1Cl)c1ccccc1 223417996 DJAJTOAOEGZASL-DEOSSOPVSA-N 469.412 6.036 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n(-c2cccc(Cl)c2)c1C 223485952 ATZQEIUBOIVJSA-UIOOFZCWSA-N 488.060 6.019 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 223499437 XCOIGSFMJNDHHS-UHFFFAOYSA-N 471.450 5.520 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C(=O)NCc2ccccn2)c2ccccc2)cc1 223564937 CUVLACBKAKIETF-PMERELPUSA-N 493.607 5.109 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223634874 FKIZACXCVFFPLC-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1OC 223700684 JJNCCWFMMRALTR-LMKKRCETSA-N 496.563 5.282 0 40 JKAB CCCC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223804049 UXSJLERKZJAEJW-AVRDEDQJSA-N 459.428 5.104 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 223832293 ALFVJPGJATWWQX-NRFANRHFSA-N 463.021 5.806 0 40 JKAB Fc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c1 223943830 NDMVFLFKYRFPBI-KAYWLYCHSA-N 499.615 5.025 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 223946354 OCDIZKUVCSBTQE-JOCHJYFZSA-N 463.043 5.164 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)[C@H]1CCCN(Cc2ccccc2Cl)C1 223953064 LEQWBKFDOPIGJV-SFHVURJKSA-N 459.040 5.335 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1cc(C)cc(C)c1C 224277152 DQCNWLRRNODKRC-UHFFFAOYSA-N 454.364 6.214 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 224282051 ZWVRXMCHUCDQTA-QGZVFWFLSA-N 495.458 5.011 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 224290065 VGCRVADJVFFIEE-UHFFFAOYSA-N 464.631 5.467 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1 224380033 RNLKABYYMXPFJK-GOSISDBHSA-N 463.449 5.678 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224429306 FJLSTYOTVNQLQV-BJKOFHAPSA-N 461.587 6.450 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccc(C)cc1 224470184 CTAUZFPTLDZNNH-UHFFFAOYSA-N 465.593 6.815 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Cl)cc1 224481985 UNKZMMCVNNJRBB-BJKOFHAPSA-N 489.000 5.489 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1c1ccc(Br)cc1 224503576 MAGOLPBTTUCPDN-DHIUTWEWSA-N 481.463 6.328 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224522070 MUHUOJKYNKQUDE-FTJBHMTQSA-N 469.614 5.129 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224619475 FCEIZCUQYAXAEK-DNQXCXABSA-N 471.538 5.231 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 224774037 FDGDMOAJWGNTKM-NRFANRHFSA-N 453.385 5.255 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 224875711 DHVKLSQXHUKZQL-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 224904418 YEBPZBKDKAJUQU-INIZCTEOSA-N 485.839 5.586 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)ccc1F 224915478 KNHKXFPGNAWPEZ-KAYWLYCHSA-N 470.617 6.422 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224924926 MBBIDWYOPGPMLL-NDEPHWFRSA-N 491.075 6.000 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1Cc1cccnc1 225036349 ULKPZCJETMMJPR-VSGBNLITSA-N 496.684 5.418 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1Cl 225080332 ATVMNZHTTRYNSP-IAGOWNOFSA-N 495.845 5.122 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1 225104921 GAWXNKNGKUDDFS-JOCHJYFZSA-N 491.495 5.324 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 225131223 FLAPJQPQPKXMPI-VWLOTQADSA-N 487.109 6.387 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1C 225319343 QVVIXGQHDBGXNH-AREMUKBSSA-N 480.649 5.256 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 225528804 RPTLJYZVCXZUGD-CVDCTZTESA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 225685987 WYIBDCUHIJCNBR-MBSDFSHPSA-N 463.449 5.875 0 40 JKAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1)c1ccc(C)cc1 225789674 RMDNKEANYFVKBW-NRFANRHFSA-N 487.046 5.503 0 40 JKAB COc1c(-c2nn3c(-c4c(C)nc5ccccn45)nnc3s2)cc2ccccc2c1Br 227143220 ZSXVHPBTYMGMNY-UHFFFAOYSA-N 491.374 5.400 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccs2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)cc1 245242107 ZJMRIKJITQOFAO-QPOHIBMRSA-N 468.669 5.571 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@H]([C@@](C)(O)[C@H]5CC(C(C)C)=NO5)[C@@]4(C)CC[C@@H]32)C1 253499639 LTQKKHOXGJGNJU-RIXRSQHVSA-N 471.682 6.049 0 40 JKAB biogenic CC1(C)CCC(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)CC1 257212522 CDVCCWHDMDVWGW-LEOXJPRUSA-N 475.052 5.702 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)N3CCC4(CCCCC4)C3)N[C@H]2c2ccc(Cl)cc2)n1 257240202 HSNGVJSSYCOGDK-NHTMILBNSA-N 469.073 5.661 0 40 JKAB CC(C)C[C@H]1CN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)CC[C@H]1Nc1ccccc1 257251409 JQQMRIXAIUCUAZ-GHTZIAJQSA-N 455.986 5.013 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)c2ccccc2F)CC[C@@H]1Oc1ccc(Cl)cc1 257320959 VZMJFLFUBJUGRG-LVXARBLLSA-N 494.994 5.438 0 40 JKAB CC1(C(=O)N2CCC(c3cncc(-c4cccc(Cl)c4)n3)CC2)CCN(C2CCCC2)CC1 257340262 ZFGCRJUMBJOERG-UHFFFAOYSA-N 467.057 5.548 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)Cc2ccccc2)cc1Cl 408584895 WHPJXBCYUPZFGT-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 408611067 PYAZBPASBHKTJU-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(O)c(Br)c2)C(=O)O)o1 408634547 VZWLCUOIDZDQHQ-CHHVJCJISA-N 483.727 5.085 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1cc(Cl)ccc1OC 408639421 WOXDAOZAWBAUPS-UHFFFAOYSA-N 452.967 5.511 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(C)cc3C)cc2)c1 408643954 CXIKOSMZMWPQJM-UHFFFAOYSA-N 488.584 6.003 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 408672621 OCRXHPDERFGYHP-UHFFFAOYSA-N 467.352 6.171 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)c1 408675284 UUKVELKQJQJCDI-UHFFFAOYSA-N 452.576 5.047 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(NC(=O)c5ccc(C)cc5)cc4)cc3)C(=O)[C@H]2C1 408682920 LRQXCELMDZRCCM-FTJBHMTQSA-N 493.563 5.345 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2ccc(Br)cc2)c1 408694553 KFVDISAEMUZSSV-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1ccccc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408698408 NLYCBZPTCWXESC-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(C)cc3C)cc2-c2ccc(-c3ccccc3)cc2)c1 408725003 NMNIKTNXFQTKQD-UHFFFAOYSA-N 457.577 7.384 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1Br)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 408728803 UMPIHDHOYXNZKB-HKDRDPIHSA-N 482.377 5.873 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1)c1ccc(Cl)cc1 408748495 AZFDXHMSZPLWQL-FJAKRLOMSA-N 499.013 5.386 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)Nc1ccc(Cl)cc1 408749676 ILYOIXZSAIXBQK-UHFFFAOYSA-N 488.421 6.586 0 40 JKAB COc1cccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2sc3cc(C)ccc3c2Cl)c1 408840420 BGXDYCZRIQWZJV-UHFFFAOYSA-N 490.968 5.772 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccccc1 408913835 UKCDCWQQWNBNAX-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB Cc1ccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)cc1 409118690 TVEKXMXSHBWFSC-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB Cc1cc(-c2ccc(/C=C3\SC(=O)N(CC(=O)c4ccccc4)C3=O)o2)ccc1Br 409127080 GQUVCBHDZKKCNM-MTJSOVHGSA-N 482.355 5.937 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C2=O)c1 409159247 ZSNDJSURINZKIH-NDENLUEZSA-N 468.531 5.483 0 40 JKAB Cc1cccc(OCc2nn(CC(=O)Nc3nc(-c4ccccc4)c(C)s3)c(=S)o2)c1 409162375 DHWQPDKXMWIODY-UHFFFAOYSA-N 452.561 5.164 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2cccc(Cl)c2Cl)cc1 409181044 ZHOHZLBMODXMNJ-HHHXNRCGSA-N 473.403 7.668 0 40 JKAB Cc1ccc(COc2ccc(CNc3ccc(Br)cc3)cc2Br)cc1 409198945 MQMQFZOCMBXUBX-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2cc(C)ccc2C)nc1-c1ccc(Br)cc1 409201684 PCTJNNGNHXCVFN-UHFFFAOYSA-N 485.447 6.744 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O)Nc1ccc(F)c(Cl)c1 409220247 ZYEPSHIHKYYICP-GRSHGNNSSA-N 474.872 5.553 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409255946 MNPLRFZUIVZVBP-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB COc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409273530 YVKDLIHWGWVBTN-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cc2cc(Br)ccc2o1 409365850 YVANMXAJZBEKJM-UHFFFAOYSA-N 487.379 5.213 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1Cl 409391883 OZEVIQFLICYYQW-UHFFFAOYSA-N 491.396 5.071 0 40 JKAB Cc1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1S(=O)(=O)Nc1ccccc1 409410004 SLEPNFNQLOZIHW-UHFFFAOYSA-N 493.025 5.252 0 40 JKAB Cc1cc2c(cc1-c1ccnc(N3CCOCC3)n1)N(C(=O)c1ccccc1)C(C)(C)C[C@H]2C 618257336 VXIPSMZBOUYNSR-HXUWFJFHSA-N 456.590 5.221 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2ccccc2F)Cc2cc(-c3cncnc3)ccc21 643563318 PAVAYQRGKFOGAH-UHFFFAOYSA-N 476.596 5.228 0 40 JKAB O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 647437 NRCZAZKIAPHUMK-CTNGQTDRSA-N 484.457 5.180 0 40 JKAB CCOc1ccc(NC(=O)c2sc(NC(=O)CCc3ccccc3)c(C(=O)OC)c2C)cc1 871281 YWUISDXADRHRMT-UHFFFAOYSA-N 466.559 5.065 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 952129 RUIZUVFDTCVUPF-UHFFFAOYSA-N 463.748 6.225 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 972191 HSCZHBQBOHDKHD-UHFFFAOYSA-N 456.567 5.643 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1nc(-c2ccccc2)cs1 1107624 TWHPCWHNTUYKKM-UHFFFAOYSA-N 469.595 5.789 0 40 JKAB CCOc1cc([C@@H]2NCCc3c2[nH]c2ccc(OC)cc32)ccc1OCc1ccccc1Cl 1280438 HXGLMENZPYKXFP-SANMLTNESA-N 462.977 6.043 0 40 JKAB biogenic COc1ccc(Cl)cc1N(C(=O)C(F)(F)F)[C@H](C(=O)NC1CCCCC1)c1cccs1 1365897 ZSBVDHGRMGLGRB-SFHVURJKSA-N 474.932 5.496 0 40 JKAB CCN(CC)CCOc1ccc2ccccc2c1[C@H](Cc1ccccc1)NCc1ccccc1 1595214 LIDPMJYLACTNTF-LJAQVGFWSA-N 452.642 6.634 0 40 JKAB O=c1c2c(nc(SCc3ccc(Cl)cc3)n1-c1ccccc1)-c1ccccc1CC21CCCCC1 1812023 PFLWPBWXMZUESV-UHFFFAOYSA-N 499.079 7.603 0 40 JKAB COC(=O)c1c(NC(=O)CSc2ncnc3sc(C)c(C)c23)sc2c1CC[C@H](C)C2 1927138 CSZJDHUHJRFXDG-JTQLQIEISA-N 461.634 5.012 0 40 JKAB CCOC(=O)C1=C[C@]2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)N(CC)c1ccccc12 2060898 GUIASQRDXQIVKM-XMMPIXPASA-N 489.684 5.791 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(C)c1)N(C(C)=O)c1ccccc1-2 2103866 RTVDWTQLUXSLQS-XMMPIXPASA-N 464.591 5.582 0 40 JKAB COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1 2108248 COJKTSQFSLKATI-QLZDYINWSA-N 499.607 5.836 0 40 JKAB biogenic,in-vitro Clc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccccn2)cc1 2202780 WHTFKHSTRXJFBB-UHFFFAOYSA-N 457.784 6.038 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccccc2)cc1 2203471 NSIVHBZYLWCQMX-OAQYLSRUSA-N 486.641 6.399 0 40 JKAB COC(=O)c1ccc(N[C@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 2256941 GTRXOIVEAGOKTC-SANMLTNESA-N 473.465 6.935 0 40 JKAB CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)cc12 2258033 GLGSHQMQVMIEOX-UHFFFAOYSA-N 494.950 5.985 0 40 JKAB COc1cccc(NC[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)c1 2293670 LXBDTJOEOVUKLR-MUUNZHRXSA-N 498.626 7.610 0 40 JKAB CCCN(CCC)C(=O)CSc1nc2c(c(=O)n1CCC)C1(CCCCC1)Cc1ccccc1-2 2329136 ZZHQIUIOFCESEI-UHFFFAOYSA-N 481.706 5.819 0 40 JKAB COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 2329515 WOMHICSJZCXVSU-UHFFFAOYSA-N 471.007 5.312 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccccc3F)sc2c1 2342345 YNSKTCXHMNKLJE-QFIPXVFZSA-N 456.498 5.854 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)N1CCc2ccccc2C1 2624699 LWEGCGXJWONHAA-SFHVURJKSA-N 466.676 5.501 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Sc1nnc(-c2cccs2)o1)c1ccccc1 2625464 VTNCNCUMJSHYAA-KRWDZBQOSA-N 495.935 6.942 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nc3ccccc3s2)ccc1C 2653733 SIAWXRGSIPPBMC-UHFFFAOYSA-N 451.573 5.072 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)nc3c2Cc2ccccc2O3)cc1 2688560 CWARKMNAOCGVMT-UHFFFAOYSA-N 485.565 5.588 0 40 JKAB Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)c1C 2713975 GNEJLGAORIQNDI-UHFFFAOYSA-N 477.587 6.170 0 40 JKAB COC(=O)c1sc2ncn3nc(-c4cccc(COc5cc(C)ccc5Cl)c4)nc3c2c1C 2804852 PTZUUCAFESJUJC-UHFFFAOYSA-N 478.961 5.642 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(OC)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 3003398 RCBIQIYIMAETKE-BKUYFWCQSA-N 477.900 5.311 0 40 JKAB Cc1ccccc1Nc1nnc(SCC(=O)NCCc2ccc(Cl)cc2Cl)s1 3292371 NXODVSZQKFNHFS-UHFFFAOYSA-N 453.420 5.348 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1cccnc1 3294470 PLGWNKUHRXHCSA-UHFFFAOYSA-N 469.035 6.144 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2C)cc1F 3344781 IYCKVQCEPRZMHC-UHFFFAOYSA-N 467.957 5.469 0 40 JKAB CN(Cc1ccccc1)C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 3360359 FCKDLPUJUKPZFO-UHFFFAOYSA-N 479.005 5.250 0 40 JKAB CC[C@@H](CO)Nc1nc(CSc2ccc(Br)cc2)nc2sc3c(c12)CCCC3 3371279 FRPVOSCZYZNLIE-AWEZNQCLSA-N 478.481 5.808 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc(Cl)c(NC(=O)COc3ccc4ccccc4c3)c2)c1 8453390 ABSQLBSWLNDGFQ-UHFFFAOYSA-N 458.945 6.380 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1)c1ccccc1F 8586732 HIXCWVJJKPBFHT-UHFFFAOYSA-N 460.530 5.474 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)Nc3ccc(C(=O)N(C)C)cc3)nc2c1 8622244 NYBOMOKUZSYURJ-UHFFFAOYSA-N 471.582 5.343 0 40 JKAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)N(c1ccccc1)C1CCCCC1 8725955 HKJOXQZXZUEISC-UHFFFAOYSA-N 475.662 5.321 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCCOc3ccc(C)cc3C)CC2=O)c1 8758621 IQRUVMVYIVKVQL-JOCHJYFZSA-N 499.611 5.660 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(C)c(OC(=O)c5ccc6c(c5)OCO6)cc34)oc12 8764550 VWTPWQGXAGJZHI-UHFFFAOYSA-N 470.433 5.471 0 40 JKAB biogenic CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC 8846244 IKKAPHCVNBXJIM-RUZDIDTESA-N 470.525 5.039 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2Cl)CC1 8897143 ITVBMDBDRHCQMR-KPKJPENVSA-N 499.080 5.048 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc4c(Br)cccc34)c2C(N)=O)C1 8901363 QKCGEYSRGZTLDB-CYBMUJFWSA-N 485.447 6.166 0 40 JKAB CCc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)cc(=O)c2c1 8917663 LXZJQSTYMLWZON-UHFFFAOYSA-N 486.593 5.478 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccc(Cl)cc5Cl)nc4c32)cc1 9192106 MTMSUNBQYDNSIZ-OAQYLSRUSA-N 491.334 6.098 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2ccc(Cl)cc2Cl)cc1 9209525 PXKZVRAHMGMMNA-UHFFFAOYSA-N 483.395 6.628 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)n1 9209988 BNZJNKXDMFIXQN-FQEVSTJZSA-N 471.727 6.206 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2C)cc1 9237102 MJAVHKYENJKDPP-XZOQPEGZSA-N 471.586 5.050 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 9242852 DPVUAZWHYXXNFG-UHFFFAOYSA-N 455.465 5.079 0 40 JKAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5C)nc4c32)cc1 9281294 ODZWPGYKPDWGSN-RUZDIDTESA-N 470.532 6.547 0 40 JKAB O=C(Nc1cccc(Cl)c1)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccc(F)cc1 9295291 KPNKKLHLXCONQT-VXKWHMMOSA-N 495.967 5.047 0 40 JKAB COc1cc(C(=O)Nc2sc3ccccc3c(=O)c2-c2cccc(C)c2)cc(OC)c1OC 9327979 GZYZOVWIIZEVAW-UHFFFAOYSA-N 461.539 5.515 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 9345774 COECLEWRFLNKQY-BJKOFHAPSA-N 487.991 5.658 0 40 JKAB COc1ccc([C@@H]2CC(=O)c3cnc(Nc4nc(-c5ccccc5)c5ccccc5n4)nc3C2)cc1 9347733 JLFQRWMVHMYERB-FQEVSTJZSA-N 473.536 5.752 0 40 JKAB CCn1cc(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(C)cc2)c2ccccc21 9391779 DDBFBFXOZIDPIH-MHZLTWQESA-N 483.637 6.448 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(Br)cc2)N1CCc1ccccc1 9409139 XRGVGFPIFRAUDD-XMMPIXPASA-N 474.358 5.333 0 40 JKAB COc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)c(OC)cc1Cl 9410714 KAPJVPVWKDEAGO-SJKOYZFVSA-N 470.835 5.059 0 40 JKAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12 9427437 BERRNZNTCYZLIT-UHFFFAOYSA-N 498.029 5.652 0 40 JKAB Cc1c(CC(=O)NCCc2c[nH]c3ccccc23)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 9435574 QICOGFIIODELHC-UHFFFAOYSA-N 484.596 5.512 0 40 JKAB Cc1nc2sc3c(SCc4ccc(Br)cc4)ncnc3c2c2c1COC(C)(C)C2 9461614 SMXJCOSTQFSDBJ-UHFFFAOYSA-N 486.460 6.454 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 9556596 BUZXCCUIPHVJCW-OAQYLSRUSA-N 474.538 5.299 0 40 JKAB O=C(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)c1ccc(C(F)(F)F)cc1 9568936 ICIQCMRCXIHTMM-UHFFFAOYSA-N 450.873 5.103 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)ccc1OCc1ccc(Cl)cc1 9659453 MYWYUBYZDGKFSU-AWEZNQCLSA-N 466.990 6.017 0 40 JKAB COc1ccc(OC)c(-c2c([C@H]3c4ccccc4C(=O)N3Cc3ccc(C)o3)c3ccccc3n2C)c1 9668909 FCEQZGUTYCZZEE-SSEXGKCCSA-N 492.575 6.509 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)Nc1ccc2c(c1)OCCCO2 9671931 ZZGZRZIVHCLRSU-UHFFFAOYSA-N 490.560 5.025 0 40 JKAB CCCCCC[C@H](C)NC(=O)[C@@H]1CS[C@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 9850574 SLTWEJFLRIURIQ-NBHGPNQESA-N 455.064 6.166 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@H]2c2c(-c3cccc(OC)c3)[nH]c3ccccc23)cc1 9971002 SALHTYYLPQURIY-PMERELPUSA-N 474.560 6.598 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 10110733 FGAFWTIVPWEBPX-NDEPHWFRSA-N 458.627 5.174 0 40 JKAB COc1cc(C(=O)N(Cc2ccccc2)c2nc3c(F)cccc3s2)cc(OC)c1OC 10187501 RWOOWVMLDWLZMF-UHFFFAOYSA-N 452.507 5.308 0 40 JKAB COc1cc(C(=O)N2C(=S)C(c3ccccc3)=NC23CCCCCC3)cc(OC)c1OC 10433633 AIFNGYUNUMRKJA-UHFFFAOYSA-N 452.576 5.035 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)cc1F 11916031 YSFZZMFBUJTBNF-UHFFFAOYSA-N 498.466 5.790 0 40 JKAB CCCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 12193856 GSMMDYXGJMBJND-NOZRDPDXSA-N 453.369 7.025 0 40 JKAB COc1ccc(S(=O)(=O)NC[C@@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)cc1C 12445949 IOFATHVLOIXNOR-JCYYIGJDSA-N 469.691 6.116 0 40 JKAB biogenic,in-vitro CCc1ccccc1Nc1nc(N)nc(CS[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)n1 12526898 XOWLDXLIYYPQCB-ZDUSSCGKSA-N 476.528 5.039 0 40 JKAB COc1cccc(NCc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)n2C2CCCCC2)c1 12534437 YLCQSUVULSIEFX-UHFFFAOYSA-N 490.633 5.013 0 40 JKAB CCN(CC)CCCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 12705997 GJOCBPFTAKTAGW-UHFFFAOYSA-N 469.029 5.564 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)c1 12860805 BCZWMCNZRXRFAE-UHFFFAOYSA-N 450.991 7.066 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)N1CCC(c2nc(-c3c(Cl)cccc3Cl)no2)CC1 12896954 HCRODVPUNVQRAV-UHFFFAOYSA-N 472.781 5.265 0 40 JKAB Clc1ccc(CSCc2cc(Sc3cccc(Cl)c3)nc(-c3ccccc3)n2)cc1 12960649 RGWIBUJNQISKBF-UHFFFAOYSA-N 469.462 8.035 0 40 JKAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(Oc3cc(Cl)ccc3Cl)c2c1C 13071374 VNVUGKCKTKWDEL-UHFFFAOYSA-N 480.417 6.261 0 40 JKAB CCCN(CCC)S(=O)(=O)c1cccc(C(=O)N(C)Cc2cccc(Cl)c2Cl)c1 13110197 JVLXHQSGEQVWDG-UHFFFAOYSA-N 457.423 5.076 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1 13116204 HMCFWUODVGZGPJ-UHFFFAOYSA-N 498.510 5.335 0 40 JKAB CCc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)cc1 13129107 JOZJJBHLLNJGLP-ICMONGIJSA-N 494.701 5.404 0 40 JKAB O=C(CCCSc1ccc(Cl)cc1)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 13138023 VAEZYSAYGCFLAN-RUZDIDTESA-N 472.965 6.703 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)/C=C/c4ccc(Br)o4)cc3)sc2c1 13138135 ANWZMCRSEBHGLX-DHZHZOJOSA-N 497.370 5.822 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2s1 13148142 RMPJBXOAPAPUPO-UHFFFAOYSA-N 469.897 6.110 0 40 JKAB CCCN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)Cc1nnc(-c2ccco2)o1 13164482 CEOPXCOIZOHPOV-FQEVSTJZSA-N 493.951 5.166 0 40 JKAB COc1ccc(C)cc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498117 LKRZLNFYVYRPIA-AREMUKBSSA-N 480.605 5.580 0 40 JKAB Cc1cc(SCC(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nc2ccccc12 13525423 QWFIUEGSCRZYBJ-VWLOTQADSA-N 460.530 5.698 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1 13945993 KXJCKAZQGMIMKY-CYBMUJFWSA-N 466.832 5.608 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 14091395 RSIJYHOIMCFDTP-UHFFFAOYSA-N 470.023 5.397 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=O)c2cc3ccccc3c(Br)c2OC)c1 14273098 LXGTZLAGYMRVMS-UHFFFAOYSA-N 455.352 5.992 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccc(C)c(C)c3)c(-c3ccccc3)s2)cc1Br 14406254 PXZKUUSHJRHWIG-UHFFFAOYSA-N 493.426 7.117 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccc(F)cc3)nc2C(=O)Nc2ncc(C)s2)cc1 15860676 GZWRRVJAMIHSTO-UHFFFAOYSA-N 482.631 6.385 0 40 JKAB COc1cc(-c2nc(SC(=O)c3ccc(Cl)cc3)nc3c2CCCC3)cc(OC)c1OC 16195280 QOVAZZRVYCEDKX-UHFFFAOYSA-N 470.978 5.634 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)Nc3ccccc3)c2)c1 16489644 BSAXGABSFYQTDS-UHFFFAOYSA-N 486.553 5.807 0 40 JKAB CCOc1cc(CN[C@@H](C)CC)cc(Br)c1OCc1ccc(Cl)cc1Cl 16610308 UARCVQKUPVHTDH-ZDUSSCGKSA-N 461.227 6.622 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)Nc1ccc(F)cc1F 16789201 AZZGVGVESQQXOR-UHFFFAOYSA-N 460.893 5.249 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2F)nc2c(-c3ccc(C)cc3)csc2c1=O 16846763 IKUYJGBVSHKXKU-UHFFFAOYSA-N 453.564 5.323 0 40 JKAB CCOC(=O)c1ccc(NC(=O)[C@H](C)n2cnc3sc(C)c(-c4ccc(Cl)cc4)c3c2=O)cc1 16894591 YSLWHDBKQUUPAW-AWEZNQCLSA-N 495.988 5.463 0 40 JKAB CCc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 16903538 XMTVSOCNKKINNG-REWPJTCUSA-N 490.003 5.213 0 40 JKAB CC(C)N1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2-c2nc3ccccc3s2)C1 17113398 DZTKCOPEXSLBTG-UHFFFAOYSA-N 451.592 6.183 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccccc2)cc1 19810137 ARPUDNYVFLJPJL-UHFFFAOYSA-N 499.423 6.371 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 19820408 DZFYRTRXPZCHED-BJKOFHAPSA-N 473.960 5.314 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccnc2)N2CCN(Cc3ccccc3)CC2)c1C 19879503 DOQQOUIZNMDRQW-AREMUKBSSA-N 486.641 5.512 0 40 JKAB CCc1ccc2c(c1)c(-c1ccc(Cl)cc1)c(C(=O)N1CCC(N3CCCCC3)CC1)n2C 19894359 FXISUNSXMFEZOR-UHFFFAOYSA-N 464.053 6.152 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)Cc2cccc(Cl)c2)cc1 20012449 CIVKLULNBQZTQE-RUZDIDTESA-N 483.033 5.033 0 40 JKAB Cc1ccccc1[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 20110395 CMEPRUKLXLUAAK-MUUNZHRXSA-N 470.594 5.096 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1 20611286 GRYUBQZRBSWIPF-UHFFFAOYSA-N 472.932 6.212 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(SC)cc2)cc1 20970041 HLXYSBDRMCZEOF-VWLOTQADSA-N 454.599 6.248 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Br)cc4)o3)cc2s1 21596029 ZEAJPXZJYDGAQN-FMIVXFBMSA-N 496.386 6.319 0 40 JKAB CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(C(C)C)cc1 21807555 OHBBRVSRHSZUOY-QHCPKHFHSA-N 463.578 5.049 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1cccc(Cl)c1 21935788 DFOOIFGQCPRFQN-OALUTQOASA-N 454.983 5.105 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 22232153 LSIIRBWTJHWEEU-UHFFFAOYSA-N 493.412 5.286 0 40 JKAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22429915 BLZANOBUQHPZIG-MRXNPFEDSA-N 493.412 5.075 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)COc2ccc(C)c(C)c2)cc1 22743665 FYRDTDURWQKKFQ-UHFFFAOYSA-N 486.395 6.399 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1)c1ccccc1 22974586 NMMPXDKKUXIIRD-HXUWFJFHSA-N 470.978 5.128 0 40 JKAB CCc1ccc(-c2n[nH]c(S[C@@H](C)c3nc4scc(-c5cccs5)c4c(=O)[nH]3)n2)cc1 23040004 SUHZRZABHPURSU-LBPRGKRZSA-N 465.629 5.914 0 40 JKAB C[C@H](Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(=O)N(C)Cc1cccc(F)c1 24093192 HLPCHFUDCPFIPY-OALUTQOASA-N 499.631 5.232 0 40 JKAB Cc1ccc(-c2ccc(OC[C@H](O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C)c2)cc1 25336234 VKFPZHOPUOZEDK-AREMUKBSSA-N 484.562 5.551 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1 27022479 BLNCKLNFTIJYQE-UHZLMNHSSA-N 487.588 5.030 0 40 JKAB COc1ccccc1[C@@](O)(c1ccc(OCCC(C)C)cc1)[C@H](CN1CCOCC1)c1ccccc1 27242722 BELXYVCEEJINES-VEEOACQBSA-N 489.656 5.472 0 40 JKAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 30751663 AFMJVRYUCPETGO-OAQYLSRUSA-N 458.967 5.245 0 40 JKAB CCOc1cccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 32116473 RHHGDVDJNWGGBB-UHFFFAOYSA-N 453.292 5.614 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)c(C)c1 34701387 XFAUORROEDXZSP-IBGZPJMESA-N 487.021 5.322 0 40 JKAB COc1cc(-c2noc(-c3cn(-c4cccc(C)c4)c(=O)c4ccccc34)n2)cc(OC)c1OC 38486891 XRKHTTIBBZJOQY-UHFFFAOYSA-N 469.497 5.042 0 40 JKAB O=C(/C=C/c1cccc2cccnc12)Nc1ccc(NC(=O)c2ccoc2)cc1C(F)(F)F 40142384 ZOQHAJNUQHPNKH-RMKNXTFCSA-N 451.404 5.751 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)N3CCCCC3)n2-c2ccc(OC(F)(F)F)cc2)cc1 44087959 XENJYLUCVSOHLG-UHFFFAOYSA-N 491.535 5.551 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 44901230 FWENTRGELMIZJU-DEOSSOPVSA-N 466.603 5.517 0 40 JKAB CCN1CCN(C(=O)c2sc3c(c(-c4ccc(Cl)cc4)nn3-c3ccccc3)c2Cl)CC1 57270309 BVPIWHHWDVRUOL-UHFFFAOYSA-N 485.440 5.839 0 40 JKAB Cc1cccc(Cl)c1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1 57425516 FBWBKOLEQJGNNQ-UHFFFAOYSA-N 455.992 5.199 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cc(F)ccc3Cl)nc3ccsc3c2=O)c1 57487478 RLOIMIVZPOQHRY-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)[C@@H](C)Oc3cc(C)ccc3Cl)n2)cc1 59299855 JBKTWJLLMJPYBP-LSDHHAIUSA-N 457.983 5.375 0 40 JKAB COc1cc(OC)c(NC(=O)Cn2cccc2-c2nc(-c3cccc(Cl)c3)no2)cc1Cl 67208080 VGPQILUCSHWVEW-UHFFFAOYSA-N 473.316 5.168 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@H](C)CCc3ccccc3)nc3ccsc3c2=O)c(C)c1 67217349 CLDQRISEGHHTJP-LJQANCHMSA-N 477.655 5.294 0 40 JKAB C[C@H](Cn1cccn1)N(Cc1coc(-c2cccc(F)c2)n1)Cc1coc(-c2cccc(F)c2)n1 69350964 BYCAXZSJPHGCDE-GOSISDBHSA-N 475.499 5.562 0 40 JKAB O=C(c1ccc(-c2nc3ccccc3s2)o1)N(C[C@H]1CCCO1)c1nc2ccccc2s1 72105832 MRKZIXZFXCCMKB-OAHLLOKOSA-N 461.568 5.992 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(Br)c3)C[C@H]2c2ccc(F)cc2)cc1 89638807 XLFNXABRFNHNJQ-QFIPXVFZSA-N 473.367 5.437 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2oc3ccccc3c2C)ccc1C 89651359 QUYLBCSQAPEKST-UHFFFAOYSA-N 450.516 5.111 0 40 JKAB COC(=O)CN1C(c2ccc(N(C)C)cc2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1 95618969 GILXIZKQAMUVRD-DEOSSOPVSA-N 478.390 5.171 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@H]2C1=O 101081964 DARZNMVGTHKPQI-FSSWDIPSSA-N 453.325 5.353 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@H]1c1cccnc1 101395984 RWEXTGKKDCBDJB-PZGXJGMVSA-N 465.597 6.949 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 101487129 XFGCWXJSPYRAAG-WJSBNABNSA-N 484.765 7.808 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc2c(c1)OCO2 102676412 SSDWZRQHJNXSIH-FGDXQGKASA-N 473.550 5.553 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(-c4ccc(N5C(=O)[C@@H]6CC=C(C)C[C@H]6C5=O)cc4)cc3)C(=O)[C@H]2C1 103193285 USXPKYNWACJRSN-POYMRFPPSA-N 480.564 5.045 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c(OCC)c1 106724288 CSMSJQOEHUNWHP-ODLFYWEKSA-N 462.365 5.483 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccccc3OCc3ccc(Cl)cc3)C2=O)cc1 106781036 ZGCDHWPCJDMQPM-JLPGSUDCSA-N 479.985 6.343 0 40 JKAB C[C@@H](NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)[C@@H]1C[C@H]2CC[C@H]1C2 110500458 VCTLWRVWJKWCLW-LRMUKNQESA-N 451.570 6.240 0 40 JKAB CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)S2)cc1 110702102 MSVVBWOICWAVJZ-KOEQRZSOSA-N 492.044 6.657 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1F 214323812 MEMCWYHNSJYQFY-LPYMAVHISA-N 453.922 6.295 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C(=O)N1Cc1cccc2ccccc12 214868202 LGEVPTCNMFLRNM-WGOQTCKBSA-N 485.992 7.309 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 214883232 SMYBJHABEHXNCS-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1cc(C)cc(C)c1 222494386 NQMHZSKJBZUWGD-AREMUKBSSA-N 478.633 5.062 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)c(C)c1 223404275 PGLLWPUWNXWYGX-IRPSRAIASA-N 486.656 5.545 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)cc1 223704575 IMXDORIMZWARGJ-CUNXSJBXSA-N 476.592 5.068 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223715408 XGTIHRCQTPYIOI-AJTFRIOCSA-N 460.593 5.313 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 223751983 OAVCMNFVSHAJIN-UHFFFAOYSA-N 478.658 6.027 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 223832431 BHHDOJXDTQDIPI-QGZVFWFLSA-N 479.473 5.952 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)cc1 223840377 MXPVHGNTFOOALT-IEUUHXEXSA-N 486.568 5.402 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 224010152 HKQSGVVGJOMPBD-INIZCTEOSA-N 491.415 5.131 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 224279137 HAWBVFYMROOCCE-MHZLTWQESA-N 477.048 5.666 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 224584339 FNWIEZVOEZVWER-JWQCQUIFSA-N 485.565 5.534 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl 224615624 KMBVPJKWYOBONT-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224626548 VRWKBZNMRRAVEA-HHHXNRCGSA-N 462.678 5.825 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1cccc2ccccc12)[C@@H](C)C(=O)NC1CCCCC1 224701498 VREYYYQHMJLAJX-QHCPKHFHSA-N 456.630 5.947 0 40 JKAB Cc1cc(Cl)ccc1N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 224768183 VFNBKRFFOOAINK-UHFFFAOYSA-N 470.978 5.733 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1C 224779601 OTUPQEUNEXTOQU-LJAQVGFWSA-N 484.640 5.381 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 224875608 NRDFTYIVMJAMDT-AREMUKBSSA-N 495.088 5.738 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 225053376 RFMOBPZTWBJHGQ-SJORKVTESA-N 451.394 5.013 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1Cl 225146993 SODWUPIATVTCFE-SFHVURJKSA-N 461.433 5.792 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 225151158 QWMAEUDGLQQGFB-DEOSSOPVSA-N 471.041 5.592 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 225198177 JMMIBIGSDNXLTP-INIZCTEOSA-N 485.452 5.699 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225216576 TZJLIQOPQWTWMJ-HSZRJFAPSA-N 452.982 5.206 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 225265335 VEOCZZAWKOVWAA-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1C 225300937 IUDIZLDPSHBDBK-XMMPIXPASA-N 475.460 6.101 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 225524673 KSPJXZYOXHHXRE-QPPBQGQZSA-N 452.639 5.393 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 225596581 GXULECYXJQPSDK-RUZDIDTESA-N 481.061 5.268 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C2CCCC2)c1)Nc1ccccc1F 225621521 QKXJMPHPUSDTPC-LOSJGSFVSA-N 477.609 5.139 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225631320 DPVIDFGDALLANE-CYBMUJFWSA-N 476.231 5.785 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 225728898 LKQGLLGVLUGNLY-AREMUKBSSA-N 460.643 5.191 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225739900 REAMXVKOKRWALF-MUUNZHRXSA-N 472.629 5.095 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225967865 DNCZCPYYCQQKHW-BGYRXZFFSA-N 484.689 5.008 0 40 JKAB CCN(CC)c1ccc(NC(=O)COc2ccccc2C(=O)Nc2cc(C)cc(C)c2)c(C)c1 226794589 HLQMWPFGTGCFAU-UHFFFAOYSA-N 459.590 5.728 0 40 JKAB CC1(C(=O)N2CCC(Cc3cccc4cccnc34)CC2)CCN(C(=O)c2cccc(F)c2)CC1 257216695 CVSHAKFTTOWOAS-UHFFFAOYSA-N 473.592 5.098 0 40 JKAB CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(C(=O)C3(c4ccc(C)cc4)CCCCC3)CC[C@H]21 257239534 HPTMXWSMMOFICM-ZONZVBGPSA-N 462.609 5.199 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N[C@H]2c2ccc(Cl)cc2)n1 257259631 KZGGMARMNLNVFP-HJNYFJLDSA-N 457.405 5.770 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](Cc3ccc4[nH]ncc4c3)CC2)cc1NCc1ccncc1 257285626 PIANBKDNLYCYHN-NRFANRHFSA-N 453.590 5.363 0 40 JKAB CCN(CCCNC(=O)C1(Cc2cccc(-c3cc(C)cc(C)c3)c2)CCOCC1)Cc1ccccc1 257307916 TUSBPPMZDSENPB-UHFFFAOYSA-N 498.711 6.338 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2cccc(C)c2C)cc1 260914830 BRWGTTLYHFTAFI-JOCHJYFZSA-N 476.642 5.173 0 40 JKAB O=C(COc1c(Br)cc(CO)cc1Br)Nc1ccc(Cl)c(Cl)c1 408550434 DZYWTXYUEXIDSH-UHFFFAOYSA-N 483.971 5.028 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1cccc(F)c1 408553554 AHJQGQUMAUGMPO-DEOSSOPVSA-N 457.954 6.235 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)O)n[nH]1 408633131 WEJNANGZLDASTN-ODLFYWEKSA-N 494.400 5.869 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(Br)cc3C)c3ccccc3n2)cc1 408647662 UBQNVDRMBGAUMO-UHFFFAOYSA-N 489.369 6.077 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1C 408665371 LPKSKIOOXBXTBL-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(NC(=O)c5ccc(C)cc5)cc4)cc3)C(=O)[C@@H]2C1 408682922 LRQXCELMDZRCCM-IZZNHLLZSA-N 493.563 5.345 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 408698089 NNWSTSRNEVHBOX-UHFFFAOYSA-N 483.355 5.819 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Br)cc2)n1 408698185 LVYFLFGCOYGDPI-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB CCc1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704556 POLGEEYHDVNNMD-VWLOTQADSA-N 450.991 5.929 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)c1 408751104 WLLRZORYIBGGET-QZTJIDSGSA-N 479.627 5.324 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408972492 CTBIPLONDKTVCA-AREMUKBSSA-N 497.085 5.679 0 40 JKAB CCOc1cc(/C=c2/sc3nc4c(C)c(C)ccc4n3c2=O)ccc1OCc1ccccc1F 408975121 HUMMZFCNQHSXKL-ZVHZXABRSA-N 474.557 5.191 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1 408980195 PTGXSPSTGQICOT-NRFANRHFSA-N 462.493 5.062 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OCc1ccccc1Cl 409003626 ITBATMNEVWSDTP-MTJSOVHGSA-N 498.362 6.324 0 40 JKAB CCc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1 409118460 QJMGXJYRALVKMN-UHFFFAOYSA-N 475.224 6.965 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2cccc(Br)c2)cc1 409165931 BCYZKPRTAIXHMG-HHHXNRCGSA-N 483.409 7.123 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O 409208051 AKTSGTRZKPWORZ-RGVLZGJSSA-N 459.951 5.155 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O 409212980 SRUFBIFBMNGUSN-RGVLZGJSSA-N 459.951 5.155 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Cl)c1OC(C)C 409221780 VEPNVKPHYMFOOM-VXLYETTFSA-N 492.956 5.340 0 40 JKAB COc1cc(-c2nc(O)c3ccccc3n2)cc(Br)c1OC(=O)c1cccs1 409261688 CTPAVPDCKMOWCX-UHFFFAOYSA-N 457.305 5.054 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 409264755 PXIMQXLXSDIRRT-UHFFFAOYSA-N 466.603 5.180 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cc2cc(Cl)ccc2o1 409347423 PRACXHZHDQEVTO-UHFFFAOYSA-N 461.374 6.057 0 40 JKAB CCOc1cc(C(c2c(-c3ccc(C)cc3)n[nH]c2O)c2c(-c3ccc(C)cc3)n[nH]c2O)ccc1O 409372768 QEUZTSULSNVWIC-UHFFFAOYSA-N 496.567 5.779 0 40 JKAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 409407929 AZVVPSXACLTKNS-FQEVSTJZSA-N 493.629 5.193 0 40 JKAB Cc1ccc(CS(=O)(=O)Cc2ccc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)o2)cc1 575616052 OPPIZFJFQCODRZ-UHFFFAOYSA-N 462.449 5.439 0 40 JKAB CCn1nc(C2CC2)cc1C(=O)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643569069 KJONSYAZNFSGNV-UHFFFAOYSA-N 484.688 6.784 0 40 JKAB Cc1ccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cccc5ccncc35)C4)CCOCC2)cc1 2037846150 RUIQGFHMFBYLJI-SVBPBHIXSA-N 454.614 5.604 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 879797 MTGUYHNGCYWFIY-UHFFFAOYSA-N 477.561 5.084 0 40 JKAB CCOc1ccc(-c2nnn([C@H](C)C(=O)N3c4ccccc4Sc4ccccc43)n2)cc1OCC 932063 VLOSJZJFFGQZQY-QGZVFWFLSA-N 487.585 5.528 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2-c2ccccc2)c1 976588 BQFAIRHPHOXHSJ-UHFFFAOYSA-N 471.630 5.844 0 40 JKAB CC[C@@H](OC(=O)c1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1)C(=O)c1ccccc1 1264162 LUFCSYQESIKTHW-OAQYLSRUSA-N 492.325 5.068 0 40 JKAB CC(C)[C@H]1Cc2c(sc3nc(SCC(=O)Nc4ccccn4)n(C4CCCCC4)c(=O)c23)CO1 1306019 HEBMQVDKQSXPDZ-GOSISDBHSA-N 498.674 5.186 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1CCc1ccc(F)cc1)Nc1ccc(Cl)cc1 1306973 OZHLFFLQHRFWLE-JOCHJYFZSA-N 481.980 5.053 0 40 JKAB Cc1ccc(CN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 1333530 LISVBDVJMMYCFA-QHCPKHFHSA-N 452.645 5.951 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCO3)cc1 1333827 OQCWDRMPPICHSA-AREMUKBSSA-N 476.598 5.161 0 40 JKAB CCOc1ccc(Oc2cc(NC(=O)c3cccc(F)c3)cc(NC(=O)c3cccc(F)c3)c2)cc1 1504756 KTVBXEBISBMEMW-UHFFFAOYSA-N 488.490 6.660 0 40 JKAB COc1cc(-n2c(CCc3nc(-c4ccc(Cl)cc4)no3)n[nH]c2=S)c(OC)cc1Cl 1573951 CQNKSAXDSRQCOK-UHFFFAOYSA-N 478.361 5.089 0 40 JKAB CCCC(CC)(C(=O)Nc1ccc2nc(C)cc(N)c2c1)C(=O)Nc1ccc2nc(C)cc(N)c2c1 1646557 DPTCMMDXTIEGIB-UHFFFAOYSA-N 484.604 5.338 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 1784920 KQOUXOVFBXQUKW-KRWDZBQOSA-N 480.678 5.890 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2c(C)cc(Br)cc2C)sc2c1CC[C@@H](C)C2 1925927 DSKNLAWCPKJXRF-GFCCVEGCSA-N 480.424 5.446 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)c2C(N)=O)C1 2092708 IQZUSYOLGPDBMA-WZONZLPQSA-N 478.683 6.470 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SC/C=C/c5ccccc5)nnc23)CCCC4)cc1 2234824 ZTCAMHXNQZMGNI-JXMROGBWSA-N 484.650 6.088 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@@H]3c2cccs2)cc1 2246326 PGPSAVDOVADQRN-FCHUYYIVSA-N 460.584 5.630 0 40 JKAB COc1ccc([C@@H](Nc2ccccc2)[P@@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)cc1OC 2264537 SZNFVEJMPHWEHP-FOPBOCKXSA-N 482.561 6.157 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1SC(F)(F)F)c1ccccc1 2269951 OTVYGWGTRXEEPV-UHFFFAOYSA-N 476.505 5.786 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)N2NC=NC2=N3)c(OC)c1 2343961 YSROHBGOMFJAAA-DQEYMECFSA-N 490.922 5.301 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(C(C)C)cc1)N(c1nnc(CC(C)C)s1)C3=O 2403208 LYOJBXABHJVLQP-DEOSSOPVSA-N 487.625 6.333 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C)C4)c1 2606521 FOAPRFFVDXHPSM-KRWDZBQOSA-N 475.639 5.611 0 40 JKAB O[C@@H](COc1c(Cl)cccc1Cl)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 2624231 USAYHOLINZCYHF-HSZRJFAPSA-N 486.439 5.381 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 2625236 QHQQGWYXZQDAAY-UHFFFAOYSA-N 458.543 5.011 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)CCc2c[nH]c3ccccc23)sc2c1CC[C@@H](C)C2 2649828 SDSBGIHSFVTARK-CVEARBPZSA-N 482.602 5.034 0 40 JKAB C[C@@H](Sc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2721783 OUKZLEVINDMKIM-CQSZACIVSA-N 462.017 6.743 0 40 JKAB Cc1ccc2nc(NC(=O)c3cccc(C(=O)Nc4nc5ccc(C)cc5s4)c3)sc2c1 2750369 OYIPIVXLEVRRAF-UHFFFAOYSA-N 458.568 6.027 0 40 JKAB Cc1ccc(-c2csc3nnc(SCC(=O)Nc4nc(-c5ccccc5)ns4)n23)cc1 2889390 PGTRZFHLLJAWSL-UHFFFAOYSA-N 464.601 5.016 0 40 JKAB Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1NC(=O)c1ccco1 3239882 VFZDMFSNITUFID-UHFFFAOYSA-N 481.719 5.596 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F 3251666 RWLTVBGJZQOKNE-KRWDZBQOSA-N 461.562 5.769 0 40 JKAB COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1OCc1ccccc1 3284606 QTKXIANACUBXPG-OAQYLSRUSA-N 497.547 6.251 0 40 JKAB O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1cccc(Br)c1 3291499 JDTYYIZHHCBZBH-UHFFFAOYSA-N 471.854 6.221 0 40 JKAB CC(=O)c1sc2nc(CSc3nnc(-c4cccnc4)n3[C@@H]3CCCC[C@H]3C)[nH]c(=O)c2c1C 3332838 JKHVORWAEVWPHG-CXAGYDPISA-N 494.646 5.193 0 40 JKAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1 3349138 XOXVRYSIPWMDRT-UHFFFAOYSA-N 484.581 5.340 0 40 JKAB Cc1cc(-c2csc(NC(=O)c3ccccc3C(F)(F)F)n2)c(C)n1Cc1ccccc1 3380593 WYRBVWASPSJRPO-UHFFFAOYSA-N 455.505 6.548 0 40 JKAB O=C1c2ccccc2C(=O)N1CCCCSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 3443538 UNAGFYKZKMJGDP-UHFFFAOYSA-N 472.545 5.242 0 40 JKAB CCOc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2c1 3445877 DWNPNEZHMFMQQQ-UHFFFAOYSA-N 493.610 5.089 0 40 JKAB C[C@@H](Cc1cccs1)N(Cc1ccccc1)C(=O)c1ccccc1NS(=O)(=O)c1cccs1 6152475 WKDSOIPUCFMXLK-IBGZPJMESA-N 496.679 5.884 0 40 JKAB CCCn1c(S(=O)(=O)Cc2ccccc2Cl)nc(-c2ccccc2)c1-c1ccccc1 6181444 IDGQBYFEBKHHCZ-UHFFFAOYSA-N 450.991 6.254 0 40 JKAB Cc1ccc(C(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)c(C)c1 6195220 TWLDJDLLDMJIMU-UHFFFAOYSA-N 478.415 6.289 0 40 JKAB COc1ccc(CCNC(=S)N(Cc2cc3ccc(C)cc3[nH]c2=O)C2CCCCC2)cc1OC 6409489 OQDZVJHUZPZKTK-UHFFFAOYSA-N 493.673 5.106 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)OC1CCCCC1 6474851 LBBPWZFUYOZTOE-UHFFFAOYSA-N 472.408 5.665 0 40 JKAB O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCS[C@H]1c1ccc(Br)cc1 8441379 NGQUMCQRGLPBDY-NRFANRHFSA-N 460.418 5.552 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 8750153 BTTSLIWZAVCPEA-UHFFFAOYSA-N 479.989 5.228 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2)CN1c1ccc(Cl)cc1 8755826 LRPVJXXIIASDNI-HXUWFJFHSA-N 459.977 6.069 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O 8843229 RTGSBQTXXZFRDD-IKKNDMBGSA-N 497.591 6.897 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O 8871356 KINXKWNYUFTPOV-QFIPXVFZSA-N 496.611 5.397 0 40 JKAB Cc1oc2cc(OCc3cccc(Oc4ccccc4)c3)ccc2c(=O)c1-c1ccc(Cl)cc1 8951272 TWISMEKBVPRGBD-UHFFFAOYSA-N 468.936 7.793 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3Cc3ccco3)cs2)cc1OC 9010685 NBNHSWPZWDNLBE-UHFFFAOYSA-N 491.594 5.471 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc5ccccc5c4)cc3O)oc2c1 9064861 BGQBTYGZFNZNNK-UHFFFAOYSA-N 453.523 5.789 0 40 JKAB COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3cc(C)ccc3C)C[C@@H]21 9087596 DVFUTYABNNCWPA-MHZLTWQESA-N 467.613 5.848 0 40 JKAB CCCCNc1ccc(S(N)(=O)=O)cc1NC(=O)c1cc(-c2cccs2)nc2ccccc12 9090938 XATPAEZCMUKBJS-UHFFFAOYSA-N 480.615 5.075 0 40 JKAB O=C(COc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)Nc1ccccc1Br 9120407 PKBHBMWACLKUGG-UHFFFAOYSA-N 459.727 5.372 0 40 JKAB CCN1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 9236556 UJNXRNOOXURDQZ-FYJGNVAPSA-N 468.372 6.238 0 40 JKAB Clc1ccccc1-c1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@H]3c1ccccc1 9281985 TWDRXHHWZQNOQO-HSZRJFAPSA-N 460.924 6.884 0 40 JKAB O=C(Cn1ccn2nc(-c3ccc(Cl)cc3)cc2c1=O)Nc1cc(C(F)(F)F)ccc1Cl 9319615 GZVREHLUHMMOJX-UHFFFAOYSA-N 481.261 5.127 0 40 JKAB Cc1cc(C)n2c([C@H](CC(C)C)NC(=O)[C@H](Sc3ccccc3)c3ccccc3)nnc2n1 9387059 DEBHPGFGCAYRFF-XZOQPEGZSA-N 459.619 5.478 0 40 JKAB CCOc1ccccc1OCCCC(=O)N(Cc1ccccc1)[C@@H](C)c1cccc(NC(C)=O)c1 9389844 KZUCRTUHJUFLKY-QFIPXVFZSA-N 474.601 5.993 0 40 JKAB O=C(Nc1ccncc1NC(=O)c1cc(Cl)sc1Cl)c1cc(Cl)sc1Cl 9404648 HSAZZCZXWQCBEE-UHFFFAOYSA-N 467.186 6.323 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 9414752 ASQFBYQSDQHMOK-INIZCTEOSA-N 471.026 6.090 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@H](C)C3)cc21 9435495 ARUYTGZMQLMMKA-PMACEKPBSA-N 498.664 5.873 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccc(C(C)(C)C)cc1 9499336 UFYYBWCVFBBVTG-UHFFFAOYSA-N 459.413 5.273 0 40 JKAB Cc1ccc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1 9508686 ZVXBZWVUAFJOEQ-UHFFFAOYSA-N 475.035 5.071 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)CSCc1ccccc1 9546001 IGWUBNHAVDNBDV-UHFFFAOYSA-N 461.008 5.321 0 40 JKAB CN1CCC(C(=O)Nc2ccccc2)(N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2)CC1 9562447 JBQLUNADGNPXNJ-UHFFFAOYSA-N 461.993 5.086 0 40 JKAB CSc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[C@H](C)C3)cc1 9636131 CTHZUCUCWOJXPJ-AWEZNQCLSA-N 450.654 7.124 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2nc(SCc3ccccc3Cl)nc2N1 9672758 XSGBQAUJGPSHTL-OAQYLSRUSA-N 494.045 6.213 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9715501 PGKHYTBXJXRABD-GOSISDBHSA-N 495.601 5.256 0 40 JKAB O=C(CSc1nnc(-c2cccc(Br)c2)o1)N(Cc1ccccc1)Cc1ccccc1 9728871 QDSYBEGGQQHNCD-UHFFFAOYSA-N 494.414 5.820 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)N1CCc2ccccc2C1 9729535 OYHVVXDMRBYLCK-LJQANCHMSA-N 472.589 5.198 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(Cl)c2)c2ccccc23)cc1 9969490 VGNOYPFPUWOADX-UHFFFAOYSA-N 477.977 5.631 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1 10369876 WOBNEEGUOPVOBL-UHFFFAOYSA-N 474.557 5.711 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)Sc3nnc(N4CCCC4)n3C3CC3)ccc21 11274724 YZPFHCXOJVGNJA-KRWDZBQOSA-N 474.634 5.460 0 40 JKAB O=C(COc1ccc(-c2ccccc2)cc1Br)Nc1ccc(OC[C@H]2CCCO2)cc1 12137181 OXFUQOCOWBMHFI-JOCHJYFZSA-N 482.374 5.691 0 40 JKAB COc1ccc(-n2c(SCc3cccc4ccccc34)nc3c(c2=O)SCC3)cc1OC 12140707 OEPCUDQQROZHKU-UHFFFAOYSA-N 462.596 5.343 0 40 JKAB COc1cccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccc(C)cc3)n2)c1OC 12415808 WAJPBJWZXRLODJ-UHFFFAOYSA-N 486.553 5.054 0 40 JKAB Cc1ccc(NC(=O)/C(=C/c2ccccc2OC(F)F)c2ccc(-c3ccccc3)cc2)cc1 12561557 WQEVXLQQUWCWAS-LGUFXXKBSA-N 455.504 7.443 0 40 JKAB COCCCn1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)c1C 12596072 FLDOBGHOEOVGRA-UHFFFAOYSA-N 475.618 5.068 0 40 JKAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 12599980 QQBSSWNJJLWNTE-UHFFFAOYSA-N 498.626 5.019 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc12 12624865 PFCRJWADNLZDSA-UHFFFAOYSA-N 493.894 5.863 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3)[C@@H](C)Cc3cccs3)CC2)cc1 12763792 ZACKNRJZVBZGBO-QFIPXVFZSA-N 496.698 5.117 0 40 JKAB Cc1ccc(CN2CC(=O)N3C[C@H](c4ccc(C)cc4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 12878705 ZPZLRNAOFAHFGE-HLADLETHSA-N 463.581 5.016 0 40 JKAB biogenic O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)NC(c1ccccc1)c1ccccc1 13096980 HZQANIMKHCTWOK-NRFANRHFSA-N 490.654 5.184 0 40 JKAB O=C(COC(=O)COc1ccccc1Cl)Nc1ccccc1Sc1ccc(Cl)cc1 13141984 LGTOHLFJIDZUMK-UHFFFAOYSA-N 462.354 5.705 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499012 UXWUBRZAGSMSGH-XMMPIXPASA-N 476.625 5.269 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499555 BYHSGEUDOPSYQR-XMMPIXPASA-N 476.625 5.413 0 40 JKAB COC(=O)c1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 13502396 YSVNOYDAVZKJHU-AREMUKBSSA-N 485.584 5.014 0 40 JKAB Cc1sc(NC(=O)CN(C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)CC(C)(C)C 13565774 GDYSQNLNLFKSEM-UHFFFAOYSA-N 482.694 5.647 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2Cl)cc1)c1cccc(Cl)c1Cl 13608671 NEENTQJHJFJINR-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB CC[C@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714894 LMTGVAACRXAZCH-OAQYLSRUSA-N 458.967 5.316 0 40 JKAB CC[C@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716646 SZMDJAXGGWYKHH-HSZRJFAPSA-N 487.021 5.932 0 40 JKAB CCCCSc1nnc2n(-c3ccccc3C)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 13775247 ZJHSDZFBILKVFP-UHFFFAOYSA-N 484.669 6.506 0 40 JKAB O=C(Nc1ccc(Cc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1)c1cccc(Cl)c1 13983600 LDUBKHCWDBTSRF-UHFFFAOYSA-N 475.375 7.089 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)cc1 14269874 SGSWZACKGRXATG-UHFFFAOYSA-N 451.555 5.263 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)cc1Cl 14270897 ZJEGVBVORZYVJS-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)c3)nc2c1 14274623 CAVFJAWBRRRHLQ-UHFFFAOYSA-N 485.996 7.045 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1cccnc1Cl 14278273 MCHFVVZBFCXMSP-UHFFFAOYSA-N 478.733 6.711 0 40 JKAB O=C1C[C@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1CN1CC=C(c2ccccc2)CC1 16045949 SIYYOAQKNHKWGP-AREMUKBSSA-N 453.542 5.209 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 16347572 PSXCTQLCUGWBLW-UHFFFAOYSA-N 495.431 8.700 0 40 JKAB O=S(=O)(c1ccccc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[n+]([O-])c1-c1ccccc1 16492418 NGTCBVJJDKNEDK-UHFFFAOYSA-N 471.965 6.293 0 40 JKAB O=Cc1cn(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)nc1-c1ccccc1 16492741 JDSVFAGDFHKNFQ-UHFFFAOYSA-N 454.327 6.330 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3cccc(Cl)c3)no2)n1-c1ccccc1 16842938 DCOURYLGTSTTME-UHFFFAOYSA-N 452.948 5.443 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2c(-c3ccc(C)cc3)csc2c(=O)n1C 16846142 WJLJBIDVUSSZEX-UHFFFAOYSA-N 486.018 5.363 0 40 JKAB Cc1cc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)ccc1Cl 16902773 OASAXHPTHXIKKO-OALUTQOASA-N 493.966 5.098 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3c([nH]c4ccccc43)c2=O)cc1 17052084 SHEVWEHCWVTKRK-UHFFFAOYSA-N 468.582 5.523 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1 18061417 VOLFQKQFFHZKNC-DQMJNTIXSA-N 458.945 5.666 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(CN2CCc3ccccc32)cc1 20107949 WELKEZAOODKSNK-UHFFFAOYSA-N 466.968 6.386 0 40 JKAB C[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 20458100 QHEMRSSOXSHQPG-FQEVSTJZSA-N 466.581 6.796 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 20610395 BPXHZGOUCMEAFT-JLHYYAGUSA-N 493.325 6.778 0 40 JKAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3ccc(F)c(Cl)c3)c2c1 20940310 FRKGGJMKIMMJDC-UHFFFAOYSA-N 479.939 5.362 0 40 JKAB CCOC(=O)C1=C(c2ccc(F)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(SC)cc1 21005757 CHPXMEBKWJQAGR-XMMPIXPASA-N 459.546 5.887 0 40 JKAB Cc1ccc(-c2cc(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)c3c(C)noc3n2)s1 22421805 UYTSMLIUYIPDMO-UHFFFAOYSA-N 457.559 5.085 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(C[C@H](C)c4ccccc4)o3)cs2)cc1OC 23973398 YOWTXAPOQCBLKN-HNNXBMFYSA-N 453.589 5.849 0 40 JKAB c1ccc(Cn2c(SCc3nnc(-c4cc5c(s4)CCCC5)o3)nnc2-c2cccs2)cc1 23989501 VJZSJMCLKPJHQZ-UHFFFAOYSA-N 491.667 6.338 0 40 JKAB COc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCCCC2)c(OC)c1 26770881 UFGKQZNFFZXSAQ-VWLOTQADSA-N 464.631 6.210 0 40 JKAB Cc1cccc2cc(/C=C3/N=C(c4ccccc4)OC3=O)c(Sc3ccc(Cl)cc3)nc12 27572986 UFODZIAOAMTKDF-PXLXIMEGSA-N 456.954 6.692 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3F)n2-c2cccc(C)c2C)cc1 28047450 COMJQJKILKIBIT-UHFFFAOYSA-N 492.576 5.342 0 40 JKAB Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)[C@@H](C)Oc1cccc(Br)c1 28247315 JDINQIOFQNDPHQ-GOSISDBHSA-N 478.390 5.870 0 40 JKAB COc1ccccc1NC(=O)c1nc(SCc2cccc(C)c2)ncc1Sc1ccc(C)cc1 28293369 BZBALUOCWDYYHN-UHFFFAOYSA-N 487.650 6.798 0 40 JKAB COc1ccc([C@H]2C[C@H](NC(C)=O)[C@@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c32)cc1OC 28405377 CHSGFRVZGJDKHM-VIICAESSSA-N 474.988 6.011 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)CSc1nc(NC(=O)c2ccccc2)c2c(C)c(C)oc2n1 32908113 QQFVCQPRMUNLNQ-MRXNPFEDSA-N 490.585 5.070 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)Nc1ccc(OCc2ccccc2)cc1 32950788 JCVJNMVGBWDTIT-UHFFFAOYSA-N 495.966 5.935 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(Cl)c(C)c3)CC2=O)cc1 33025768 TYASXWGHTDYESS-IRLDBZIGSA-N 490.003 5.267 0 40 JKAB Cc1cccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)c1 33026412 VGJRHPVYTNKUOA-UHFFFAOYSA-N 450.951 5.593 0 40 JKAB Cc1cc(S[C@@H](C)C(=O)Nc2ccccc2Cl)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087607 AUZXIHPCWYUDPJ-INIZCTEOSA-N 490.050 5.100 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1Cl 33689395 HCDQRFHRBONMCW-UHFFFAOYSA-N 474.727 6.681 0 40 JKAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCc4ccc(Br)cc4)cc3)ccc12 33690207 WJJHJCKDTHDJJR-UHFFFAOYSA-N 479.326 5.800 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)c3)nc2c1 34882518 LJOZNRCNQJJWJW-UHFFFAOYSA-N 470.956 7.894 0 40 JKAB CC(=O)c1ccc(N2C(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3)SC2=S)cc1 35039274 LDJWFMAXZAHFCW-OEAKJJBVSA-N 480.010 6.527 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2C)cc1 36808973 CJSBTKUTJOFRKH-UHFFFAOYSA-N 458.587 5.296 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@@H](Sc1ccc(NC(=O)/C=C(/C)C(=O)O)cc1)c1ccccc1 37019051 RMPVZHCILIJPKV-ULOIVOIOSA-N 488.609 5.999 0 40 JKAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1ccc(Cl)c(C)c1 38536805 CLOGNPDNXFVWII-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2C(F)(F)F)c(C)c1C 40115222 UUYLDRIMRYFSEU-HXUWFJFHSA-N 484.540 5.166 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(F)cc1)N1CCCCC1 44087175 CGWPUMBGGOSUGS-UHFFFAOYSA-N 474.399 5.546 0 40 JKAB Cc1ccc(-c2cc3c(SCc4nc(-c5ccc(OC(C)C)cc5)oc4C)nccn3n2)c(C)c1 45925467 QQRQILYJRZWDHB-UHFFFAOYSA-N 484.625 7.056 0 40 JKAB CCOc1ccc(-c2nc(CN(c3ccc(OCC)cc3)S(=O)(=O)c3cccs3)c(C)o2)cc1 48989817 PNHXDOJOPFSCAC-UHFFFAOYSA-N 498.626 5.904 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccc(-c2ccc(Br)cc2)o1 57317060 LMCVBYVJYQOFBX-UHFFFAOYSA-N 468.391 6.452 0 40 JKAB CC(C)CNC(=O)c1ccc(NCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1Cl 59806320 BHGPCZPRZSQKFW-UHFFFAOYSA-N 452.864 5.407 0 40 JKAB COc1cccc(-n2cc(-c3nc(-c4ccc(Br)cc4)no3)c3ccccc3c2=O)c1 67245195 MFSICDPJBAWSEV-UHFFFAOYSA-N 474.314 5.479 0 40 JKAB O=C(N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1)C1(c2ccc(Br)cc2)CC1 69946995 TXRLIBHIBIAMFY-INIZCTEOSA-N 470.342 5.076 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(Br)c3)C[C@@H]2c2cccc(C)c2)cc1 89638816 MDLBOFFXMHKRQP-HSZRJFAPSA-N 469.404 5.606 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)N1CCN(c2ccc(F)cc2)CC1 89857568 ZCSGCMFEIHZNIP-XNTDXEJSSA-N 492.554 5.787 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccc(Cl)cc2)C[C@@H]1c1ccccc1C 95946337 ATHCFNCFQHFSSH-AREMUKBSSA-N 468.000 7.260 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 102186076 XZYFVNJYAXNICQ-LNMJFAINSA-N 459.539 5.115 0 40 JKAB COc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C1=O 102758064 IXBALEIDQQGARE-BHDDXSALSA-N 469.324 5.053 0 40 JKAB CN1[C@@H]2c3ccccc3[C@H]1[C@@H]1[C@@H]2[C@H]2O[C@H]1c1cc3c(cc12)[C@H]1O[C@H]3[C@@H]2[C@H]1[C@@H]1c3ccccc3[C@@H]2N1C 104228954 PYSUFBAWMWFLQU-SIWQMOMJSA-N 472.588 5.886 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1cccc2c(Cl)cccc12 107678128 AZTKKJQMQIWWHL-UHFFFAOYSA-N 458.414 6.264 0 40 JKAB CCn1c(SCCOc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 107824857 LDBCSIIGAFFUSD-AWEZNQCLSA-N 465.406 5.267 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118933570 YSRULNAZMTVRCE-ZWWVIQJBSA-N 491.760 8.648 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1 214599191 WWLHMNJXNIIZFB-MFKUBSTISA-N 494.012 6.863 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](CC(C)C)c2ccccc2)ccc1C 216410938 LRFRNVJQWLYBOE-XMMPIXPASA-N 450.604 5.621 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222535360 FYYIPPDAYPGHJC-LJAQVGFWSA-N 486.656 5.403 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223127079 QDXYCSZTWHOHOT-AREMUKBSSA-N 495.088 5.989 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1 223144794 VSOAORDWIUQZBF-ZWKOTPCHSA-N 477.468 5.014 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)o1 223555061 DQGBXAMOJWGITP-ZEQRLZLVSA-N 460.990 5.871 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 223698766 CQPMTYZGTMEBDJ-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 223748411 OISWFUPFBNVTST-NRFANRHFSA-N 467.462 5.809 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)cc1 223752415 DKUYFXUQLCLJMN-JWQCQUIFSA-N 456.571 5.067 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223809707 JTZLWKDXHSTXNJ-JOCHJYFZSA-N 499.479 6.089 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 223888622 QNMLDQCGBUPKGQ-QFIPXVFZSA-N 479.448 5.713 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 224216303 BHJJQZSOBVUWCC-RPWUZVMVSA-N 455.539 5.525 0 40 JKAB COC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccc(-c4ccccc4)cc3)c2)cc1 224219643 HCBWICWATVXJAO-UHFFFAOYSA-N 467.521 5.980 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 224230931 BNPLWUHRLOPIDI-SSEXGKCCSA-N 482.668 6.383 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)cc1 224321934 OTSDITOOWAVFGH-FTJBHMTQSA-N 482.609 5.453 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224392231 KNIFKZJMLPMNEC-AREMUKBSSA-N 466.641 5.922 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224413715 FHGPWWNBGSSNAQ-BJKOFHAPSA-N 463.965 6.620 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 224421023 PWZRFWDSHOUNQR-SFHVURJKSA-N 479.448 5.685 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1c1ccc(Cl)cc1 224457169 IEYBRCXHJNKXAV-DHIUTWEWSA-N 488.041 6.313 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1ccco1 224458209 RSUHLNFOITXWPL-ZEQRLZLVSA-N 463.006 5.972 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccc(Cl)cc1 224497355 WFJDUQXCXFHDDJ-UHFFFAOYSA-N 469.965 5.307 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccccc3)o2)N1c1ccc(Br)cc1 224509086 MBKLQTJNPCJRPE-GOTSBHOMSA-N 476.399 6.281 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224696672 YJGXLBRANSOSAQ-RUZDIDTESA-N 457.058 5.976 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224820078 PWFCGQYHAAGRKZ-AREMUKBSSA-N 497.466 6.009 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 224846712 SBFVQIIDYXPVIN-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 224876415 DGGVPEVKGSYINJ-HSZRJFAPSA-N 493.475 6.075 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 224876805 BOCIISAWEAFQKX-KRWDZBQOSA-N 463.405 5.238 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 224913496 UNHXMEOFPMWPPW-INIZCTEOSA-N 453.435 5.337 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1Cl 224955734 GFMLCJHQVCTIJK-XZOQPEGZSA-N 455.027 5.920 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1Cl 224973530 OZHJIWDILGMTSK-DNQXCXABSA-N 467.038 6.227 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 225036475 XHURDCWSFHYVJH-RUZDIDTESA-N 487.109 6.138 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225153731 KPJJJNXMXICNDE-MHZLTWQESA-N 483.096 6.652 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225168453 RBEIOIBFWIAFBE-RBUKOAKNSA-N 459.030 5.348 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1C1CCCC1 225341826 UBDUPRZPXMXTRM-SXOMAYOGSA-N 474.674 6.579 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 225350016 YAYSGIGFCZRHEA-GDLZYMKVSA-N 486.656 6.037 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1 225375756 RHOHHUZKNGYFML-WDYNHAJCSA-N 494.664 6.679 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225401721 SLCCEGHXAGUHNG-NHCUHLMSSA-N 452.639 5.257 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225572732 WSRCOINBNZIWFG-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 225610832 QVZIYMKUKPFHPI-MBSDFSHPSA-N 495.516 6.588 0 40 JKAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cc(C)ccc2C)c1C 225628025 JRQGAAKJWPZANW-UIOOFZCWSA-N 475.662 5.138 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 225722304 DTTWQBJBVCBMAW-BTYIYWSLSA-N 453.385 5.397 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225917390 UGKDVWLMGPQXEQ-PMACEKPBSA-N 490.677 5.306 0 40 JKAB CCc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)cc1 226400010 XXAASYXVLIWCKO-BQNWQSOBSA-N 495.406 5.213 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(Cl)c(C)cc2OCC(=O)O)C1 257210341 BUEYVOIIVKCXOX-QZNHQXDQSA-N 466.361 5.253 0 40 JKAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCCN2C(=O)CCn2cnc3ccccc32)n1 257243282 IGEPCYCOLVHADE-XMMPIXPASA-N 489.023 5.357 0 40 JKAB C[C@]1(CCC(=O)O)Oc2ccccc2[C@H]2OC[C@@]3(CCCN(C(=O)CCC4CCCC4)C3)C[C@@H]21 257256537 KLWWKTOMFKAHSX-AXCRSINUSA-N 469.622 5.359 0 40 JKAB COc1ccc2c(c1)[C@@H]1O[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3C[C@H]1[C@@](C)(CCc1ccccc1)O2 257256911 KNJKTWDSPGOESJ-BZYVBHMXSA-N 493.644 6.182 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCCC[C@@H]3c3ncc(Cc4cccc(F)c4)o3)on2)c1 257313650 UTNCNKUSENDOHX-HSZRJFAPSA-N 461.493 5.436 0 40 JKAB Cc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 260710234 FDNZEUWTZKBCAK-SFHVURJKSA-N 455.647 5.349 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCC(C)C)c(Br)c3)C2=O)cc1 408600255 XQFUVMUTNNLDCV-JAIQZWGSSA-N 460.393 6.029 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1ccc(Cl)c(Cl)c1 408618941 GXAJQRJNKLSJIM-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)O)o1 408633383 MTNVSCHHKOYIKK-MTJSOVHGSA-N 496.928 6.079 0 40 JKAB O=C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1c(-c2ccccc2)cc2ccccn12 408635657 GUHARPHXLRVMEP-UHFFFAOYSA-N 499.614 5.723 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1 408672822 XFNLWKQLDGARMV-UHFFFAOYSA-N 466.921 5.341 0 40 JKAB CCOc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1OCC 408681832 UDVIDBLQOLFATI-UHFFFAOYSA-N 464.436 5.003 0 40 JKAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1 408695778 ZDBIHPPSKCFCCQ-UHFFFAOYSA-N 482.627 5.240 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1 408696784 BUEPOVVBLNOSKN-UHFFFAOYSA-N 453.727 5.603 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(Br)cc2)cc1C 408699385 TZIPMXSVHGIJRR-UHFFFAOYSA-N 497.396 6.719 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S1 408796081 DHZYDTYYXJUZNF-UHFFFAOYSA-N 469.926 5.378 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)S1 408797535 GMAXBLFDJJBKBO-UHFFFAOYSA-N 499.971 5.838 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 408809959 JPWDYTUYVUBKRU-HAHDFKILSA-N 479.985 6.867 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccccc1F 408813708 DOKIQQCGSODDKZ-NVMNQCDNSA-N 466.328 5.232 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)Cc2ccccc2)c(C)c1 409063673 AXEVGEPELRBBQO-UHFFFAOYSA-N 472.610 5.595 0 40 JKAB Cc1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)nc1-c1ccccc1 409152436 IZYYSHNYWHWBBS-UHFFFAOYSA-N 491.429 5.128 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4C)C3=O)o2)cc1 409156142 SDBSUOBKZXSZKX-HYARGMPZSA-N 490.537 5.107 0 40 JKAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3Cl)C2=O)ccc1Cl 409164886 PEXUNZIMKGLIDB-VCHYOVAHSA-N 493.368 5.235 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409175553 ZOOHUUPZPXNWDA-FURYIGOFSA-N 470.616 7.902 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccccc3Br)n2C)cc1C 409200404 LDXWPTXFXZCQQO-RFBIWTDZSA-N 477.427 6.541 0 40 JKAB Cc1ccc(C)c(OCCCSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)c1 409206579 XINKHMSBIHUMSA-UHFFFAOYSA-N 450.629 6.242 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)C2=O)cc1 409240541 LFZRYCNYGFZVFT-NDENLUEZSA-N 451.320 5.419 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 409243104 VNOHKKJLZJWMMH-HXUWFJFHSA-N 466.603 5.086 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C 409331392 CDCCAAOODVBMED-IBGZPJMESA-N 477.399 5.115 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)c1 409355589 DGMLHVADGUSDTN-UUYOSTAYSA-N 490.537 5.245 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2F)cc1C 585148599 WIESTAJJPDLTMH-UHFFFAOYSA-N 473.529 5.619 0 40 JKAB COc1ccc(OC)c(CCc2nc(-c3ccccc3OCc3ccccc3)ccc2C(=O)O)c1 585265444 MGYLAXQENZLABV-UHFFFAOYSA-N 469.537 5.828 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCc3ccc(F)cc3)ccc21 643573528 QEMGDBYOGHNPFR-UHFFFAOYSA-N 481.656 5.573 0 40 JKAB CN1CCCCCCN(C(=O)CC(C)(C)C)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583469 VUFLFPQOWYHJGY-DEOSSOPVSA-N 464.650 5.588 0 40 JKAB O=C(O)c1ccc2c(c1)CN(Cc1ccccc1Cl)CCCCCCCN2C(=O)c1cccnc1 643585035 YKMLKSLEIMRQJI-UHFFFAOYSA-N 492.019 6.046 0 40 JKAB COc1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)cc1 1614470954 LGQYJBOHKNIAPF-VGOFRKELSA-N 478.541 5.324 0 40 JKAB biogenic CCC(C)(C)c1ccc2c(c1)[C@H]1O[C@@H](CCc3ccc(F)c(F)c3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 2037872916 YYXDHDKXUSUBME-FKCCAMBISA-N 472.572 6.603 0 40 JKAB O=C(c1ccc(Br)cc1)[C@H](Cn1cncn1)[C@H](Sc1ccccc1)c1ccccc1 630092 CVCNPMAJRAVWTC-LADGPHEKSA-N 478.415 6.073 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3)c3cc(Br)ccc3n2)cc1 648453 DKCGBYFFJVBOAH-UHFFFAOYSA-N 451.295 6.064 0 40 JKAB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1cccc(Br)c1 684633 HZXXEGYZHJHGQV-HXUWFJFHSA-N 471.380 5.247 0 40 JKAB Cc1cc(OCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)ccc1Cl 793884 XNZOYFDOYLPKQC-UHFFFAOYSA-N 479.005 5.217 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N(C1CCCCC1)C1CCCCC1 896522 WWNHFENWSCSUCV-UHFFFAOYSA-N 479.650 5.568 0 40 JKAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1S[C@H](C)C(=O)Nc1ccc(C)cc1 917426 GIFXKQRSJOTZLR-OAHLLOKOSA-N 463.529 5.357 0 40 JKAB Cc1nc(-c2c(C(F)(F)F)oc3c(Br)c(O)c(Br)cc3c2=O)cs1 939004 IMCQJGWGROLEBQ-UHFFFAOYSA-N 485.075 5.474 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3Cl)cc2c1 1327448 ICMOMFXOVXZELG-UHFFFAOYSA-N 491.931 5.153 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)Nc3ccccc3F)cc2c1 1327480 BXXWUMABXOBDKV-UHFFFAOYSA-N 465.912 5.564 0 40 JKAB CCc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(OC)cc2)cc1 1333077 XUKFULGSCWFGAZ-SANMLTNESA-N 484.531 5.214 0 40 JKAB O=C(NCc1ccco1)c1ccc(-n2nc3c(c2-c2cccc(C(F)(F)F)c2)CCC3)cc1 1390529 DCPMKBDMNTXGSC-UHFFFAOYSA-N 451.448 5.570 0 40 JKAB CC[C@H](C)c1ccc(OP(=O)(C[C@H](C)CC(C)(C)C)Oc2ccc([C@H](C)CC)cc2)cc1 1665833 KGXPQRURDKBFNI-KCPKUPOKSA-N 458.623 9.437 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2c[nH]c3ccccc23)N1c1ccc(OC)cc1 1857192 AZLROLQWALKYEH-RUZDIDTESA-N 474.948 5.732 0 40 JKAB Cc1ccc2nc(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)nc4ccccc34)sc2c1 2082906 YDVMLDZWQBYGOS-UHFFFAOYSA-N 464.377 7.379 0 40 JKAB COc1ccc(-c2nc(C(=O)NCc3cccc(Cl)c3)cc3c2[nH]c2ccccc23)cc1OC 2120792 RKWSENBATCYOJS-UHFFFAOYSA-N 471.944 5.984 0 40 JKAB biogenic CCCOC(=O)c1ccc(Oc2c(C)oc3cc(OCc4cccc(OC)c4)ccc3c2=O)cc1 2152861 XVLOTJSKUXHNPG-UHFFFAOYSA-N 474.509 6.048 0 40 JKAB biogenic COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl 2207163 OCVCEJNLFCIYAR-UHFFFAOYSA-N 475.357 5.490 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3N2)cc1 2217101 SMMKBMOEFISEMA-FUHWJXTLSA-N 468.401 6.123 0 40 JKAB COc1ccc([C@H]2NC(=O)c3cnn(-c4ccccc4)c3N2)cc1COc1ccc(F)c(Cl)c1 2224343 OSWNJVVECBMGFA-HSZRJFAPSA-N 478.911 5.107 0 40 JKAB COc1ccc(NC(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 2224961 DSADMEJLKBRRIW-UHFFFAOYSA-N 496.010 7.325 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 2237966 BNRYLLHBINQBQS-UHFFFAOYSA-N 497.020 6.006 0 40 JKAB CC(C)(C)c1ccc(-c2nc3nc4ccccc4nc3n2-c2ccc(Br)cc2)cc1 2246812 LTZXDSPAWDNYNP-UHFFFAOYSA-N 457.375 6.696 0 40 JKAB COc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3sc4c(c23)CCCC4)c1 2248438 AEDGPFMMCPLZFS-UHFFFAOYSA-N 461.612 5.977 0 40 JKAB COc1ccc(Cl)c(Nc2nc(Nc3cc(OC)ccc3Cl)nc(N3CCCCCC3)n2)c1 2368280 YUDTTYJAEIEXDU-UHFFFAOYSA-N 489.407 6.063 0 40 JKAB CC(C)c1ccc([C@H](Nc2ccccc2)[P@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1 2374206 NDJSHYUDDQBHNA-QTQRRKOQSA-N 490.628 7.940 0 40 JKAB CCn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nc2nc3c(cc2c1=O)CCCC3 2384055 HEOQNWHJHXEZAN-UHFFFAOYSA-N 470.598 5.147 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)c1 2405883 ZVZMBEDORPHWIX-HXUWFJFHSA-N 481.961 5.255 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2Cc2ccco2)cc1 2453631 PPNCESQVMREBFN-UHFFFAOYSA-N 462.575 5.100 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21 2480393 XARAEQXJUYBDNT-FQEVSTJZSA-N 495.000 5.293 0 40 JKAB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccc(Cl)nc1 2570675 XMNYURUDGZABKA-UHFFFAOYSA-N 495.836 5.299 0 40 JKAB Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2nc(-c3ccccn3)cc(C(F)(F)F)c12 2638076 MPGJBVOSJBGOIS-UHFFFAOYSA-N 456.777 6.482 0 40 JKAB CC[C@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NC4CCCCC4)nnc23)cc1 2652624 KZVVUWHNYUDNEO-SFHVURJKSA-N 489.645 5.088 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(C)cc3)n2-c2ccc(OC)cc2)cc1 2655829 UMZUTUZFRYLMBR-GOSISDBHSA-N 474.586 5.379 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)cc2)cc1 2902249 NIXNCMQFBZUKPV-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccc(Cl)cc2Cl)o1 3069921 UZTPTHLHHOUUJL-UHFFFAOYSA-N 497.165 6.499 0 40 JKAB aggregator O=C(OC(c1ccc(NS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccco1 3170757 ZBMISTJQZCBCKJ-UHFFFAOYSA-N 493.381 5.257 0 40 JKAB CCN(CC)c1ccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)cc1 3188411 CKIJFWCAFARYSR-UHFFFAOYSA-N 460.628 5.936 0 40 JKAB COC[C@@H](C)n1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O 3295161 SVXNSCPLLIVFKN-GFCCVEGCSA-N 485.915 5.007 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2nnc(Nc3ccccc3C)s2)c2ccccc2)c1 3295747 OUOLYWGPFXRZHT-OAQYLSRUSA-N 462.600 6.071 0 40 JKAB aggregator Cc1ccc(-n2c(SCc3nc4ccccc4s3)nc3sc4c(c3c2=O)CCCC4)c(C)c1 3325581 ZHUYMHYNJMQQFN-UHFFFAOYSA-N 489.691 6.845 0 40 JKAB O=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)c1ccc(OC[C@@H]2CCCO2)cc1 3450861 CRBKEDCYAMKIPB-IGKIAQTJSA-N 464.489 5.348 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1 3469612 SYZLEECSWPMGAB-UHFFFAOYSA-N 474.891 7.281 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)N(CC)c2cccc3ccccc23)n1Cc1ccccc1)N(C)C 3553114 VLPJDFGNHUPDCS-DEOSSOPVSA-N 487.673 5.638 0 40 JKAB COc1ccc([C@H](C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 3615596 FLFMOSHOPSIWOT-AWNAFTTHSA-N 486.568 5.399 0 40 JKAB O=C(CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccccc1)Nc1ccc(SC(F)F)cc1 3766914 GGCILSCVEFGJET-RCCKNPSSSA-N 495.576 6.117 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)Cc2nonc2C(C)(C)[C@@H]1CC3 5004490 QZPOCNRXNVNMQU-WKTKDVAISA-N 452.727 8.295 0 40 JKAB O=C(CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)NC1CCCCC1 6474603 IHCHSYYXUNDURF-UHFFFAOYSA-N 456.015 5.074 0 40 JKAB Cc1cc(Br)cc2c(C(=O)O[C@H](C)C(=O)c3ccccc3)cc(-c3ccccc3)nc12 8384137 PNUDLUCVGRNWMI-QGZVFWFLSA-N 474.354 6.401 0 40 JKAB COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1COc1ccc(Cl)cc1Cl 8432243 WEPZEJUWJSBNOL-DEOSSOPVSA-N 453.369 6.297 0 40 JKAB COc1ccc(-c2c(Cl)nc(N3CCc4ccccc4C3)c(=O)n2-c2ccccc2)cc1OC 8453530 LTDIAECAJRNRAG-UHFFFAOYSA-N 473.960 5.133 0 40 JKAB O=C(COC(=O)CCCSc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccccc2)cc1 8686360 BVCQNERUSOKMJK-UHFFFAOYSA-N 461.543 5.409 0 40 JKAB CCN(CC)C(=O)[C@H](Sc1nnc(-c2ccccc2OC)n1-c1ccccc1)c1ccccc1 8861810 GRUHLPQBVIMYJU-XMMPIXPASA-N 472.614 5.645 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 8901901 CCDNJZBZRBPKOZ-UHFFFAOYSA-N 498.410 5.282 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)/C=C/c4ccco4)c2)N3)C1 8919565 LWUXCSQWZNPRON-HBEXEILPSA-N 490.625 6.930 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(Br)c4)o2)N3)C1 8920350 XBJAVRDZJHJLAX-IVZQSRNASA-N 499.474 7.741 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccc(Cl)cc4)cc2)N3)C1 8923472 UCYOKFYGUZOXBZ-JOCHJYFZSA-N 482.005 5.816 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)n1C 8966033 LQJFUPXLZVDFJU-QFIPXVFZSA-N 456.571 5.050 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc(N3CCCCC3)n2C[C@H]2CCCO2)c2ccccc2)cc1 9058083 CMFVLHNJHICERB-DNQXCXABSA-N 491.661 5.228 0 40 JKAB CCc1cccc(C)c1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 9064747 GJEUIOPNESHWRV-FMIVXFBMSA-N 459.398 6.651 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nc3ccccc3s2)ccc1OCc1ccc(Cl)cc1 9111279 HDOAQEJINUUQEF-UKTHLTGXSA-N 450.947 6.189 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(c2=O)[C@@H]2CCCC[C@@H]2S3)c1 9232034 ABXCKHUYHOWBJY-XLIONFOSSA-N 481.618 5.543 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3 9273138 SGDIIWJPWNFSGT-UHFFFAOYSA-N 493.588 5.828 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(COc5ccccc5C)nc4c32)cc1OC 9304689 AICVDNNVNFHTPT-RUZDIDTESA-N 496.523 5.020 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3CC)nnc2-c2cccc(C)c2)cc1 9309488 NQIMDQJNMHMIGJ-UHFFFAOYSA-N 486.641 6.243 0 40 JKAB O=C(CNC(=O)c1sc2ccccc2c1Cl)OCC(=O)c1ccc(Cl)c(Cl)c1 9440183 DHPJGTMLEDTXSA-UHFFFAOYSA-N 456.734 5.017 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccccc3SCC(=O)NCC3CCCCC3)cc2s1 9442477 SEDIKRJOPAUFMS-UHFFFAOYSA-N 453.633 5.646 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\Nc3ccccc3C(=O)N3CCCCC3)c3ccccc3C2=O)cc1 9493354 OLXLETIHROPTQH-PLRJNAJWSA-N 465.553 5.261 0 40 JKAB COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1F 9641191 NTGNLGACQRAJJM-UHFFFAOYSA-N 484.549 5.054 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1cccs1 9671168 FPKSRYROEMXQPN-AWEZNQCLSA-N 455.996 5.014 0 40 JKAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 9934146 GEPCLNCXCAZRLN-DEOSSOPVSA-N 493.510 5.120 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 10035193 KFAFBACFYKDJOT-UHFFFAOYSA-N 484.002 5.523 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3C)nc(N[C@@H](C)C(=O)Nc3ccc(F)cc3)n2)c(C)c1 10059971 HLHZUFSBWCTZNY-FQEVSTJZSA-N 499.594 6.171 0 40 JKAB COc1ccc(N(CCCC(=O)Nc2ccccc2-c2ccccc2)S(C)(=O)=O)cc1Cl 10335235 RGQDVKCJZLNUAF-UHFFFAOYSA-N 472.994 5.201 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CN2c3ccc(CC)cc3-c3ccccc3S2(=O)=O)cc1 11119468 WBIBWVUSPMVRGE-UHFFFAOYSA-N 492.597 5.020 0 40 JKAB COc1ccc(NC(=O)Cc2cc(Nc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1OC 11906972 OPXJDQDLHRGVFO-UHFFFAOYSA-N 473.529 5.194 0 40 JKAB COc1cc(-c2cs/c(=N\c3ccccc3Cl)n2C[C@H]2CCCO2)cc(OC)c1OC 12632823 QICLCKUOMLFKIE-IEQXMEILSA-N 460.983 5.307 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccoc2C)n1Cc1ccccc1 12789737 SGUAXEATLBHUME-UYAOXDASSA-N 474.630 6.528 0 40 JKAB COc1cc2c(cc1OC)CN(C(=O)CCc1c(C)c3cc4c(C)c(C)oc4c(C)c3oc1=O)CC2 12902647 CLXNXYUNPJXAFM-UHFFFAOYSA-N 489.568 5.308 0 40 JKAB biogenic O=C1CCc2cc(C(=O)Nc3nc(-c4ccc(NC(=O)c5ccccc5)cc4)cs3)ccc2N1 12915431 RADDCNRNBUDOJM-UHFFFAOYSA-N 468.538 5.199 0 40 JKAB COCc1c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)sc2cccc(F)c12 13109973 RACJUVXQIOKTJY-UHFFFAOYSA-N 450.539 5.424 0 40 JKAB CCOc1ccc(Oc2ccccc2NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1 13133755 DWUMXJVWNAGPQE-UHFFFAOYSA-N 456.567 7.479 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cc1cccs1 13498081 LPZIBJURRKIWEY-RUZDIDTESA-N 450.579 5.259 0 40 JKAB COc1ccc(-c2nc(/N=c3\cc(-c4ccc5c(c4)OCO5)oc4ccccc34)sc2C)cc1 13576944 MBYPXOBKHAGLKT-SGWCAAJKSA-N 468.534 6.501 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2C)c1 14154700 LWUMIGMZJLWQJL-UHFFFAOYSA-N 491.382 5.567 0 40 JKAB CCc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3ccco3)C2)cc1 14187536 UHCFASYQRPZORC-SANMLTNESA-N 478.983 7.461 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1cc2ccccc2c(Br)c1OC 14270995 SEYUELTWMPPNRJ-CQSZACIVSA-N 471.420 6.251 0 40 JKAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)COc4cccc5ccccc45)cc3n2)cc1 14272730 NPHSUAAKGHXOJT-UHFFFAOYSA-N 452.514 5.298 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(Oc2ccc(Cl)cc2)cc1 14278697 OZMDMTJZDOHRLD-ZRDIBKRKSA-N 484.766 8.351 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Sc2cc(C)c3ccccc3n2)ccc1C 14358166 RXWDFJPKUKIATH-SFHVURJKSA-N 471.648 5.001 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]12 15223683 VUWVWRZJTGQLJO-TVNKHIRZSA-N 475.588 6.101 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1cc(F)ccc1F 15783768 ZIYUCRYJEPKUTB-FGZHOGPDSA-N 490.535 5.447 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1nc(-c2ccc(Br)cc2)cs1 16194589 JUEPLYRQOLEHLL-QPJJXVBHSA-N 484.202 6.540 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2Cl)CC1 16574930 TUVGKGDKHTVXLN-UHFFFAOYSA-N 492.019 5.476 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4ccc(C(C)(C)C)cc4)c3)nc2c1 16610711 AYHXGJLENMLUMY-LJQANCHMSA-N 456.586 7.323 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)c3)nc2c1 16611205 QQZWOAGQSJDFST-SFHVURJKSA-N 487.625 6.922 0 40 JKAB CC[C@@H](CO)NCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 16611368 SYTDALKTWJBBFW-HNNXBMFYSA-N 463.199 5.204 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)cc1 16807893 UZQGRQJQZIMMJL-UHFFFAOYSA-N 458.587 5.545 0 40 JKAB COc1ccc(C(=O)Oc2ccc([C@H]3NC(=O)c4c(sc5c4CC[C@@H](C(C)(C)C)C5)N3)cc2)cc1 17086038 SQQDYUWMJZJGNC-KOSHJBKYSA-N 490.625 5.981 0 40 JKAB O=C(Nc1ccc(NC(=O)Nc2cccc3c2CCCC3)cc1)Nc1cccc2c1CCCC2 19075279 HCTDSYPQTVQTII-UHFFFAOYSA-N 454.574 6.732 0 40 JKAB O=C1C2[C@@H](c3ccccc3)N3CN([C@H](c4ccccc4)C1[C@@H]3c1ccccc1)[C@H]2c1ccccc1 19320503 RCVDZIWSDINDPY-KIASHNPRSA-N 456.589 6.355 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 19933930 BRNHLMGDOQFFJE-XMMPIXPASA-N 466.603 5.517 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2ccc(Cl)cc2C)N(C)S(=O)(=O)c2ccccc2)cc1 19935965 FGGHKQTZVDFXKZ-HSZRJFAPSA-N 472.994 5.048 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20012633 MLYRNMRBLGEMRF-OAQYLSRUSA-N 482.671 5.094 0 40 JKAB COc1ccccc1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 20036302 PTSHQYOTAZRUSH-UHFFFAOYSA-N 472.994 5.038 0 40 JKAB O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 20140296 HTWNMYADTJYLGX-UHFFFAOYSA-N 461.823 6.623 0 40 JKAB O=C(c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 20239626 ZTACVXRMEAODIR-UHFFFAOYSA-N 482.605 5.281 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(F)cc2)c2ccccc23)cc1 20356021 WNWZWMPGSVXEDS-UHFFFAOYSA-N 461.522 5.116 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 20452388 HTTGGTZXVNWSAP-IBGZPJMESA-N 456.995 5.030 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 20462534 CISGDGWCHRKREX-XMMPIXPASA-N 466.603 5.517 0 40 JKAB CCC(CC)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3cccc(Cl)c3)nc2s1 20583034 SUTYQGBLHNAJNN-UHFFFAOYSA-N 499.061 6.253 0 40 JKAB CCOc1ccc([C@H](CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1OC 20899487 PAZBSRFVUKUHBZ-KRWDZBQOSA-N 483.362 5.493 0 40 JKAB COc1cccc([C@H](CNC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)N(C)C)c1 22683729 GQDYIHNBTBQEQO-VWLOTQADSA-N 469.585 5.369 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NCc3ccc(-c4nc5ccccc5s4)cc3)o2)cc1Cl 22742603 WAXKJUYRTZVDDW-FYWRMAATSA-N 485.008 7.515 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@@H](c1ccsc1)N1CCc2ccccc2C1 22766039 LRMQLQHMEJSZJP-QHCPKHFHSA-N 478.017 5.894 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl 25424901 WMZRIDYKKOCOLZ-INIZCTEOSA-N 461.974 5.109 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 27384678 IXEJDTAPEIHMCX-UHFFFAOYSA-N 456.167 5.247 0 40 JKAB Clc1ccc(-c2nn(-c3ccccc3)cc2C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)cc1 27750641 KQFUISFXAZOKFP-GDLZYMKVSA-N 474.995 7.548 0 40 JKAB COc1ccc(C)cc1NC(=O)CSCc1csc(-c2cc(Br)ccc2OC)n1 32779058 RXKAMTPLZQEHTN-UHFFFAOYSA-N 493.448 5.770 0 40 JKAB CCOC(=O)c1ccc2nc(-c3cccc(OC)c3)cc(OCC(=O)Nc3c(C)cccc3C)c2c1 32985726 AQHHKHBVEKYHPT-UHFFFAOYSA-N 484.552 5.721 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2s1)Nc1ccccc1 33018260 BKXDQONLRPCREX-UHFFFAOYSA-N 486.981 6.464 0 40 JKAB FC(F)(F)c1cccc(-c2noc(CSc3ccc(-c4cccc(Br)c4)nn3)n2)c1 33021941 YNAZFLUAOYQWIB-UHFFFAOYSA-N 493.308 6.267 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1C 33026165 KAGMMUKOPXGNII-UHFFFAOYSA-N 486.018 5.058 0 40 JKAB Cc1ccc2nc(CSc3ccccc3NC(=O)Nc3ccccc3C(F)(F)F)cc(=O)n2c1 33026502 XELCYQWLGZOQPH-UHFFFAOYSA-N 484.503 5.958 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(-c4nc5ccccc5o4)c3)o2)cc1C 33599750 KKLKNUAAYCGRJP-UHFFFAOYSA-N 467.550 6.498 0 40 JKAB O=c1c2c3c(sc2nc(SCCOc2ccc(Cl)cc2)n1-c1ccccc1)CCCC3 33663217 BOEAKVGJCFWCQD-UHFFFAOYSA-N 469.031 6.151 0 40 JKAB CCOc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2cccnc2)[C@@H]3c2ccc(OCC)cc2)cc1 33751582 IYIGHXPUIHZNBE-YRDILSMKSA-N 481.596 6.316 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1NC(=O)c1cccc(Cl)c1 33764484 DCAGPZSQRJZVEX-UHFFFAOYSA-N 472.994 5.834 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 33939026 BHXNYXMSKAALSY-MXXWSYFGSA-N 477.942 7.447 0 40 JKAB COc1ccc(CCN2C(=O)/C(=C\c3ccccc3OCc3ccccc3Cl)SC2=S)cc1 35039222 RIVYPJLFGQSKOJ-LFVJCYFKSA-N 496.053 6.372 0 40 JKAB CC(C)c1ccc(NCc2cc3c(-c4cccc(F)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1 35533952 SGMHMWLHBYVJKY-UHFFFAOYSA-N 452.533 6.255 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2F)cc1 36183301 ADSXUJRQLMMZQK-UHFFFAOYSA-N 462.550 5.127 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](Sc2ccc(NC(=O)/C=C(/C)C(=O)O)cc2)c2ccccc2)cc1 37018953 WHWMSQZBESMOFH-AQLJSXSMSA-N 488.565 5.331 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccccc4)s3)c2)cc1OCC 39753059 MXMSOPLOOMDIQY-UHFFFAOYSA-N 488.569 5.507 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 44900869 BYZZHXSOZCHOFY-VWLOTQADSA-N 466.603 5.201 0 40 JKAB CSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3cccc(Cl)c3)n2)cc1 49001802 SYJCKNYMMLWNIS-UHFFFAOYSA-N 478.020 5.666 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)oc2c1 57313560 HODVYASFNONYDN-NTCAYCPXSA-N 493.588 6.898 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 57316052 MLNBWSOJTBQZLO-DHZHZOJOSA-N 481.335 7.059 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1 57472792 GLHKQPQEDLCGIT-UHFFFAOYSA-N 463.990 5.446 0 40 JKAB CCOc1ccc(-c2noc(-c3cn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)cc1OC 67245303 VGSZEVTWABGTEC-UHFFFAOYSA-N 467.525 5.732 0 40 JKAB Cn1c(-c2cccc(C(F)(F)F)c2)ccc1-c1cc(C(=O)O)c2cc(Br)ccc2n1 67299948 LBUHFUGUSXVOIX-UHFFFAOYSA-N 475.264 6.387 0 40 JKAB CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@H](O[C@@H]2CCCCO2)C[C@@H]2OC(=O)C[C@@H]21)O[C@H]1CCCCO1 82048887 SPXMZDMVHVZZPR-NKCSCJDRSA-N 464.643 5.534 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 100307868 MNFWZFBOPHBPIM-XCBLRWGCSA-N 461.561 5.792 0 40 JKAB COc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccccc4)nn32)cc1 101023298 CEQZNTMKBDKOMY-JOCHJYFZSA-N 457.921 5.248 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCCCO3)n1C1CC1)c1ccc2c(c1)CCCC2 101150831 XPSUVKBZVRFNQT-UHFFFAOYSA-N 461.587 5.295 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N[C@H](c4ccc(C(C)(C)C)cc4)C3=C(O)C2)cc1 101956703 XDTGDEJLEUTKRX-ONOMSOESSA-N 452.598 7.622 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cccc(OCCC)c1 102641329 UZKQPJLQFYROBD-LJAQVGFWSA-N 474.645 7.848 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(N(C)C)cc1 102675372 HWSHRYFTGHYBCB-HCHAXFNJSA-N 472.610 5.891 0 40 JKAB Cc1ccc(-n2nc(C)c([C@H](c3ccccc3Cl)c3c(C)[nH]n(-c4ccc(C)cc4)c3=O)c2O)cc1 102835681 JADYWUBJFIEWTI-HHHXNRCGSA-N 499.014 6.124 0 40 JKAB Cc1nc(Nc2ccccc2)sc1C(=O)CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C 102942218 KYAWNUYEAQSZHJ-UHFFFAOYSA-N 463.603 6.223 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N1Cc1ccccc1F 106698295 NRLGNQVHUIFATQ-CFRMEGHHSA-N 460.505 6.204 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4ccccc4c3)ccc2Cl)c(C)c1 107830855 WUDYIVOCQFHMGY-UHFFFAOYSA-N 464.974 6.163 0 40 JKAB CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1CO[C@H]([C@H](C)C(=O)O)C[C@@H]1C 107850028 PFAGZEWYROFOAJ-VKHGTFRZSA-N 465.634 6.070 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)c3)nn12 108950714 ZPQFPYMLBRUOKG-UHFFFAOYSA-N 494.690 5.143 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 222415362 HATOPWXYJAEIHM-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222537352 GSOIBALKRYFISW-SANMLTNESA-N 493.047 5.440 0 40 JKAB CCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)N[C@H](C)CC)cc1OCC 222611409 PFCVSLZRFYRHGM-RDGATRHJSA-N 482.665 5.181 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 222751663 CVAYCPNABBJHKI-HXUWFJFHSA-N 455.813 5.521 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 222788887 HHKIOCRNUDCBNO-OAQYLSRUSA-N 465.421 5.321 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222847099 OSOHNMVJRCNYKR-IBGZPJMESA-N 457.058 5.902 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223359109 QWQCYZXWPGYDPU-FQEVSTJZSA-N 469.840 5.911 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 223360327 DSALOIVOTRRNOY-XMMPIXPASA-N 485.411 5.148 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223511711 MHCIRVXNSZFVFN-QGZVFWFLSA-N 497.488 5.569 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1 223564535 PCQZUZWFNVALQS-LJAQVGFWSA-N 482.580 5.307 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc(C)c1Cl 223820525 OBEJUNQVQOXXJR-SFHVURJKSA-N 477.432 5.465 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1 223969437 UTJQJMFBRQFFLP-FIPFOOKPSA-N 472.629 5.183 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 224067884 AWUFYVYDKIFSAG-NDEPHWFRSA-N 488.697 5.703 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)[nH]c(C)c2I)c1 224225390 RYPNPKKWDAZNTB-UXHICEINSA-N 488.398 5.117 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224282216 REAMKNYKWRFFFL-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 224314869 SSVYLHNLJBFDIR-DEOSSOPVSA-N 473.082 5.830 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 224378975 HGQACWADWSBBLX-INIZCTEOSA-N 485.452 5.555 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 224445210 DNCLXSRZKLCNQU-XZOQPEGZSA-N 494.389 6.420 0 40 JKAB COc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c1 224450681 BHPZQNDEJHPELB-LJQANCHMSA-N 477.070 5.410 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 224480878 GRLIEIHJYQAWNL-QHCPKHFHSA-N 491.459 5.855 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)cc2)cc1COc1ccc(C(C)(C)C)cc1 224519177 HNKQZCMILNXGPI-UHFFFAOYSA-N 461.602 5.943 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)c(OC)c1 224813750 PKQMVXKGTRDWLD-JWQCQUIFSA-N 456.571 5.067 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 224845338 FVEZNFUHMSWKLM-QHCPKHFHSA-N 463.449 5.732 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 224858886 BSLNBCLMDDVYTP-UHFFFAOYSA-N 478.492 5.036 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1C1CCCC1 224866956 WJLRFKQCISIQNL-BJKOFHAPSA-N 467.038 6.151 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n(-c2ccccc2)c1C 224885908 CCNADLNGJALQDX-CLJLJLNGSA-N 489.044 6.334 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1Br 224925882 NJSRVAANUOBUPZ-LEWJYISDSA-N 455.425 5.285 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 225280664 CFQVUYTUVRIHLJ-NDEPHWFRSA-N 472.629 5.239 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 225283950 IPXJJNYXRUBZBP-HOTGVXAUSA-N 453.435 5.418 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 225632996 ILTZZZZPNFJJCZ-DVECYGJZSA-N 459.030 5.564 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225642860 IOJWNFLKBITCFT-SFHVURJKSA-N 477.476 6.165 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225643553 MOMZZFAQKFUFOL-MRXNPFEDSA-N 485.839 5.748 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)c1 225652403 MTPKGVSTBYEMDX-SXOMAYOGSA-N 499.615 5.321 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccccc1 225711777 BJJGPTVPWWGMLA-GOSISDBHSA-N 477.468 5.121 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(OC)cc1 225723993 AMAIFQXALDAAAB-KSFYIVLOSA-N 481.420 5.103 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 225724748 XFMIXMPOLZWJLU-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225757060 CRXMQXHEUGTOFI-NDEPHWFRSA-N 486.656 5.403 0 40 JKAB Cc1cc(N)cc(Br)c1NC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)o1 227145721 HVTMIYAGGVPYLC-VQHVLOKHSA-N 476.168 6.014 0 40 JKAB CCc1nccn1CCOc1cccc(CN2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)c1 257229040 FWLZEGWVOCQJHD-MUUNZHRXSA-N 498.067 5.201 0 40 JKAB Fc1cccc(Cc2cncc([C@@H]3CCCN3Cc3ccccc3OCCN3CCCC3)n2)c1 257269551 MQLPDDRMUOBZSH-MHZLTWQESA-N 460.597 5.018 0 40 JKAB CC(=O)N(c1ccc(F)cc1)[C@H]1COC2(CCN(C(=O)c3ccccc3-c3ccccc3)CC2)C1 257302221 SBZUEPUQYCGOHJ-RUZDIDTESA-N 472.560 5.310 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@@H](Cc3ccc4ccncc4c3)CC2)cc1NCc1ccncc1 257303599 SHWWZECFMBPREA-HSZRJFAPSA-N 464.613 6.035 0 40 JKAB O=C(CC1CCN(c2ncccn2)CC1)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257317819 VLGSNVJKXOOSFB-JOCHJYFZSA-N 498.553 5.246 0 40 JKAB O=C(CCn1cnc2ccccc21)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257342970 ZQUQIAQTXGWVGO-JOCHJYFZSA-N 467.495 5.589 0 40 JKAB Cc1ccc(CN(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 260830824 SUUOKPAKLJQVMF-HSZRJFAPSA-N 476.642 5.089 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1)Nc1ccccc1C(F)F 408545587 VPUUXSJTXIBWLG-UHFFFAOYSA-N 498.986 6.239 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2C)c1 408603759 FULPNTUVZJRONJ-UHFFFAOYSA-N 486.593 6.457 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1cccc(Cl)c1)Nc1ccc(Oc2ccccc2)cc1 408655393 CUFMSIGPLAJXME-UHFFFAOYSA-N 452.894 5.033 0 40 JKAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 408659042 VKYVCRZBEQTEBI-UHFFFAOYSA-N 487.726 5.183 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)c2ccc(Br)cc2C1=O 408671270 KGTSCQQKIPZBNP-UHFFFAOYSA-N 469.722 5.464 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3C)n2)c(C)c1 408693688 BXAOZPKDECXZPF-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Cl)cc1 408694941 KMMWHOYNBVHKGH-UHFFFAOYSA-N 469.312 5.197 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408695074 OXZKCTGHALOOSM-OAQYLSRUSA-N 479.385 5.590 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1 408695935 VQZRNPIAOWOJTO-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB Cc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1C 408703053 DKVLJUWIQIDDQS-RUZDIDTESA-N 450.991 5.983 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3cccc4ccccc34)sc2c1 408748731 BYSQSENXAHXHIQ-HHLQZUTDSA-N 468.603 6.053 0 40 JKAB Cc1ccccc1CSCC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 408921677 UMPRBCFFCLRIOP-UHFFFAOYSA-N 454.617 5.285 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(CSCc2ccccc2)cc1 408922497 BKGFWGVQYIRCFS-UHFFFAOYSA-N 469.675 7.973 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409008049 VFPKXUHVLBQYNV-YVLHZVERSA-N 451.375 5.049 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409018866 ZOLMPEIXGFSDOP-RGVLZGJSSA-N 469.324 5.678 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2C)c2cc(C)cc(C)c2)cc1 409023136 MRDQGGKQOBIKCP-UHFFFAOYSA-N 496.698 5.165 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O 409053461 KDNIJKMISJTDPM-MFOYZWKCSA-N 456.778 6.671 0 40 JKAB CCOC(=O)c1c(NS(=O)(=O)c2cccc3cccc(Cl)c23)sc(C(C)=O)c1C 409119892 USCMPOSDYHKPBC-UHFFFAOYSA-N 451.953 5.043 0 40 JKAB Fc1ccccc1COc1c(Br)cc(Br)cc1CNc1ccccc1 409121630 XFDANVTVQPZOSS-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(CC)C2=O)ccc1OCc1ccc(Br)cc1 409143596 GFIGIGPPKXBTBU-IBGZPJMESA-N 464.381 5.053 0 40 JKAB Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3c[nH]c4ccc(Br)cc34)C2=O)cc1 409143943 NOQONMUMQUGASX-UWVJOHFNSA-N 455.333 5.158 0 40 JKAB COc1ccc(C(=O)[C@H](OC(=O)c2cccc(NC(=O)c3ccccc3)c2)c2ccccc2)cc1 409178789 OSYMPPPHPJSGAW-HHHXNRCGSA-N 465.505 5.729 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(C)c(Br)c3)cc2)cc1 409180873 WPULMYQPSSNNHN-UHFFFAOYSA-N 467.315 5.325 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O 409199006 AVLHCMCYTKBROP-LFVJCYFKSA-N 475.566 5.798 0 40 JKAB COCCN1C(=O)S/C(=C/c2cccc(OC)c2OCc2ccc(Cl)cc2Cl)C1=O 409217861 XRICDPBJOJASLO-VCHYOVAHSA-N 468.358 5.264 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1 409317210 SOGQRNQKTKACPZ-UHFFFAOYSA-N 476.948 5.025 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C1=O 409353185 HUSGZEISNQSOJY-GIJQJNRQSA-N 465.358 5.376 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)ccc1Cl 409389650 HYGGYUDJJNGKOJ-UHFFFAOYSA-N 483.424 6.204 0 40 JKAB Cc1cc2nc3s/c(=C\c4ccccc4OCc4ccc(Cl)c(Cl)c4)c(=O)n3c2cc1C 409392758 NMKHACLOIDWCOR-FMCGGJTJSA-N 481.404 5.960 0 40 JKAB O=C(O)c1sc2c(c1Br)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 642884572 NJSSZLDWCXECOA-UHFFFAOYSA-N 470.344 5.474 0 40 JKAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1)N1CCCCC1 2037905392 WLMORADEZWXGMZ-SANMLTNESA-N 489.443 5.697 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)NC[C@H]4CCCO4)c(N)c23)cc1 630480 KBGRFJNHFKMJKV-LJQANCHMSA-N 459.571 5.130 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12 673121 PTTLDDAUBPYSCK-UHFFFAOYSA-N 456.498 5.348 0 40 JKAB S=c1n(CN2CCC(c3ccccc3)CC2)c2ccccc2n1CN1CCC(c2ccccc2)CC1 707431 JXFCIZJZNXHDLW-UHFFFAOYSA-N 496.724 6.846 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 866515 FSHMKVOCALCREH-HIFRSBDPSA-N 471.302 5.620 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(OC)c1 900809 LCSKVYQCUOXBJO-CYBMUJFWSA-N 463.481 5.299 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(SC)cc2)cc1 982858 KKNALLJJTHTXFC-UHFFFAOYSA-N 498.670 5.566 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SCC(=O)Nc4ccc(Br)cc4)nc(N)c23)CO1 1248401 GEKOVEUUATZWOA-HXUWFJFHSA-N 493.452 5.008 0 40 JKAB CCOC(=O)C1CCN([C@@H](c2ccc(F)cc2)c2cc(CC)sc2NC(=O)c2ccccc2)CC1 1298708 MCOOVTGJEUDWEF-VWLOTQADSA-N 494.632 6.066 0 40 JKAB Cc1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2F)c1 1332209 XAHAATUFMRSYQX-DEOSSOPVSA-N 458.468 5.090 0 40 JKAB COc1cc2cc(CN(C(=O)Nc3ccccc3F)C3CCCCC3)c(=O)[nH]c2cc1OC 1335680 YYLRUUVSBHERHO-UHFFFAOYSA-N 453.514 5.051 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCC3)c3ccccc3F)cc12 1339714 PZCXVFADBDLSFJ-UHFFFAOYSA-N 476.577 5.240 0 40 JKAB CC(=O)c1c(Cl)cc(Cl)c(Cl)c1Cc1c(Cl)c(Cl)cc(Cl)c1C(C)=O 1586786 JRIITRINHKMUNT-UHFFFAOYSA-N 458.983 7.603 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1 1861413 ZZPVXVWFJGJHFE-RMKNXTFCSA-N 467.352 7.079 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1sc2ccccc2c1Cl 1867449 ZVOWVJJJBYMBON-UHFFFAOYSA-N 489.383 8.422 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(C)cc3)cc12 2061269 NSAJEEDYRBMEFR-UHFFFAOYSA-N 493.537 5.621 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(c2ccc(Br)cc2C)CO4)cc1 2120674 XGXBDKSQQGHUDV-UHFFFAOYSA-N 492.369 6.204 0 40 JKAB biogenic C=Cc1ccc(COc2ccc3c(-c4cc5cccc(OC)c5oc4=O)cc(=O)oc3c2C)cc1 2136138 APUMXEOIUMIUAP-UHFFFAOYSA-N 466.489 6.105 0 40 JKAB biogenic COc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)nn4c2C(=S)Nc2ccccc2)CCCC3)cc1 2245834 HYRIPMPUYBMORP-UHFFFAOYSA-N 492.648 6.911 0 40 JKAB Cc1ccc([C@@H](Nc2ccccc2)[P@@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1 2397096 QTMGXRAMRGJSDR-UVMMSNCQSA-N 462.574 7.125 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OCC 2702783 PZGPMUPCTUIEPL-QFIPXVFZSA-N 476.554 5.577 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)sc2c1CC[C@H](C)C2 2752435 WOPWUCPZYVSIGT-INIZCTEOSA-N 484.621 6.744 0 40 JKAB C[C@@]12Oc3ccccc3[C@@H](NC(=S)N1c1cccc(F)c1)[C@H]2C(=O)Nc1ccc(Cl)cc1 2963183 KUKGLWXTURGBNR-IMSXRSKXSA-N 467.953 5.278 0 40 JKAB O=C1[C@@H]2CS[C@@H](c3cccc4ccccc34)N2C(=S)N1c1ccc(Br)cc1 3330753 NJTXFDCXMRWOHY-ICSRJNTNSA-N 455.402 5.350 0 40 JKAB CC[C@@H](C)n1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O 3364080 MBKXTGPSMICLPM-GOSISDBHSA-N 489.645 5.582 0 40 JKAB COc1cccc(Nc2nnc(S[C@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)s2)c1 3426349 RFUGCWQEFIYRGD-SFHVURJKSA-N 489.022 5.257 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2c(NC(=O)C(C)C)sc3c2CCC3)c2ccccc2)c1 3435167 WDIBRFUBWDTKHO-DEOSSOPVSA-N 490.625 5.985 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc4c(c3c2)CCCC4)cc1 3635703 OPDLJBUSWHAHSV-UHFFFAOYSA-N 451.588 5.922 0 40 JKAB CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 6078159 LRKRCMIJSVRKKT-UHFFFAOYSA-N 464.679 5.384 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 6142862 VXQGOCYQZDHQLP-UHFFFAOYSA-N 492.910 6.155 0 40 JKAB O=C(N/C(=C\c1cccc2ccccc12)c1nc2ccccc2[nH]1)c1cccc(Br)c1 8387634 KIKRUQLMTJRJHP-JLPGSUDCSA-N 468.354 6.407 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N(c3ccccc3)c3ccc4ccccc4c3)o2)cc1 8445882 PLVLPCPMAQJKNL-UHFFFAOYSA-N 451.551 6.655 0 40 JKAB COc1cccc(CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(C)c(Cl)c3)c3ccccc32)c1 8594962 XSCHHXBKOBQDLT-VWLOTQADSA-N 464.974 5.137 0 40 JKAB aggregator CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1 8832162 FOGFLKZYJLVNEZ-UHFFFAOYSA-N 456.933 6.023 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1nc(-c2ccccc2)cs1 8856311 IMISIJQAQUKLCT-UHFFFAOYSA-N 480.618 6.665 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCC2)c1cc(=O)c2cc(Cl)ccc2o1 8869642 YUIUGRJXNYBRBN-UHFFFAOYSA-N 492.984 5.221 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)n2C)cc1 8966202 FNDXWMUSTRFLTM-SFHVURJKSA-N 479.656 5.384 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2c(Cl)nc3sccn23)c1 9049567 IOUVJUCNWZCMMB-UHFFFAOYSA-N 467.856 6.121 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1ccc(Cl)cc1 9075537 IWRYMFUIBSOYMV-UBFVSLLYSA-N 454.913 5.544 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3cccc(F)c3)nc(SCc3cccc(F)c3)c1C2 9116404 JVAQYJLXOQUDBP-UHFFFAOYSA-N 463.509 5.606 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc(Br)c2)cc1OC 9191728 LVFRZAGWOFTRND-GBXCKJPGSA-N 465.347 5.709 0 40 JKAB CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Br)cc1)N(c1ccc(OC)cc1)C(=O)C2 9215631 DJXMYTVZKXCYTK-AREMUKBSSA-N 496.401 5.934 0 40 JKAB CCOC(=O)c1cc(Nc2ncc(F)c(Nc3ccc(Cl)c(C(=O)OCC)c3)n2)ccc1Cl 9234433 JFZGAYOKTHMZPZ-UHFFFAOYSA-N 493.322 5.763 0 40 JKAB CCOc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)c2cc3ccccc3oc2=O)cc1 9250194 NYSZCFPZVNCUEO-UHFFFAOYSA-N 488.565 5.431 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3OC)n2-c2ccc(Cl)cc2)cc1 9309211 QGLRQCUBXVIUDB-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3cc(C)cc(C)c3)c3ccccc23)cc1 9394605 DWPMFAKVJSBEFL-UHFFFAOYSA-N 485.653 5.981 0 40 JKAB CC(C)(C)c1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1 9409145 QPGFZNMFCOCPNW-HHHXNRCGSA-N 451.570 5.868 0 40 JKAB Cc1c(CC(=O)NCCc2c[nH]cn2)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 9418555 RXKLKJRMMMWDOP-UHFFFAOYSA-N 475.932 5.101 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3cccc(C)c3)oc3ccccc23)n1 9431847 QCXZUMUOBURBFJ-UHFFFAOYSA-N 480.977 6.191 0 40 JKAB Cc1cc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)n2C[C@@H]2CCCO2)no1 9492484 GHNHYCPQTXKSCJ-NRFANRHFSA-N 474.586 5.423 0 40 JKAB CCOc1ccc(C(=O)CCC(=O)Nc2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)cc1 9507204 PZHGVUUESXWARC-UHFFFAOYSA-N 480.586 5.105 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c(C)c1 9562445 AUIVLWYXLXIYDQ-UHFFFAOYSA-N 476.520 5.613 0 40 JKAB O=C(CCCCCn1c(=O)c2sccc2n(Cc2cccc(Cl)c2)c1=O)Nc1ccccc1 9598772 RXKKWXBJWTVIKM-UHFFFAOYSA-N 482.005 5.126 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(C)n1[C@H](C)c1ccccc1 9730304 SXPCAWPILRDWJL-GOSISDBHSA-N 457.603 5.678 0 40 JKAB O=C(CCSc1ccccc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3 9829738 STVSNUAGZCZJPF-UHFFFAOYSA-N 463.584 5.178 0 40 JKAB O=c1sc2ccccc2c(O)c1C(c1ccc(Cl)cc1)c1c(O)c2ccccc2sc1=O 9831802 WKQXMOLFJOXELJ-UHFFFAOYSA-N 478.978 6.081 0 40 JKAB COc1cc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(F)cc3)c2cc1OC 9838600 RMLUGDXTJNKKNH-UHFFFAOYSA-N 472.925 5.621 0 40 JKAB O=C(/C=C/c1ccccc1)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 9847080 URKXSNTXPWTYQO-XNTDXEJSSA-N 478.383 6.163 0 40 JKAB Clc1ccc(N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(Br)cc2)cc1 9969689 NLXNYSWFFVPBTO-OAQYLSRUSA-N 490.626 7.221 0 40 JKAB C[C@H]1C[C@@H](N(c2ccccc2)S(C)(=O)=O)c2ccccc2N1C(=O)c1ccc(Cl)cc1 10153323 CKYKYQSZDSIEFH-GAJHUEQPSA-N 454.979 5.286 0 40 JKAB CS(=O)(=O)c1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc4ccccc4c3)sc2c1 10528965 OEEZXTSWZKWLFJ-UHFFFAOYSA-N 473.579 5.095 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(NC(C)=O)cc2C(F)(F)F)ccc1OCC(C)C 10641357 SARHXFHYHOLNGM-UXBLZVDNSA-N 450.457 5.359 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccccc3)sc2c1 11614320 YXRZREQOGLQAMO-QHCPKHFHSA-N 452.535 6.276 0 40 JKAB Cc1c(C)c2ccc(O[C@@H](C)C(=O)N3CC[C@]4(O)CCCC[C@@H]4[C@@H]3c3ccccc3)c(C)c2oc1=O 11866930 ZPVWEGDUMYPORE-OHBOGYHYSA-N 489.612 5.380 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(=O)c2ccc(C)c(C)c2o1 12062519 SKCXJUPRNWTEQW-UHFFFAOYSA-N 461.539 5.876 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1nn(-c2ccc(C)cc2)ccc1=O 12111345 XOULHKWUNQNIMK-UHFFFAOYSA-N 473.554 5.007 0 40 JKAB CCCCCCOc1ccc(C(=O)NC(=S)N2CCCc3ccccc32)cc1Br 12137524 KOWKONSGQDAXCP-UHFFFAOYSA-N 475.452 5.876 0 40 JKAB COc1ccc([C@@H]2Cc3cc(C(=O)Nc4ncc(Cc5ccc(C)cc5)s4)ccc3C(=O)O2)cc1 12274137 FKKDIROBGPUVJT-VWLOTQADSA-N 484.577 5.757 0 40 JKAB CC(=O)C1=NN(c2ccccc2C)[C@@]2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1 12437061 LGWDAJWWWZGOBJ-SSEXGKCCSA-N 488.616 6.534 0 40 JKAB COc1ccc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)cc1OC 12471569 IXPWMHCIHCYDLW-AREMUKBSSA-N 485.584 5.488 0 40 JKAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)ccn2)c1 12527630 VEVMOQJBYUXRGF-UHFFFAOYSA-N 487.581 5.046 0 40 JKAB CC(C)CCOc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1 12533462 SNKODZBPKQDEMO-UHFFFAOYSA-N 456.636 7.920 0 40 JKAB Cc1nn(C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c(C)c1Sc1ccccc1 12600270 OGCNWZJEEISNJU-UHFFFAOYSA-N 456.596 6.254 0 40 JKAB CCc1ccc2c(c1)c(-c1ccc(Cl)cc1)c(C(=O)NCCc1c[nH]c3ccc(OC)cc13)n2C 12652701 WRZMZLJPHUJGDI-UHFFFAOYSA-N 486.015 6.524 0 40 JKAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)N(C)c3ccccc3)c2)cc1 12749772 JTUYJQXDZUJFNP-UHFFFAOYSA-N 486.593 5.367 0 40 JKAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCC(C(=O)Nc2ccccc2)CC1 12753426 XJUFQXPOQZSGTB-AWEZNQCLSA-N 453.892 5.037 0 40 JKAB C[C@]12C(=O)N(Cc3ccc(F)cc3)CC(=O)N1C[C@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 12875550 QKMPUTZMPRIDII-DFHRPNOPSA-N 487.962 5.192 0 40 JKAB biogenic O=C(CN1CCc2sccc2[C@@H]1c1cccs1)Nc1ccccc1I 12915790 UFXYRMRYILJTDJ-LJQANCHMSA-N 480.396 5.000 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCCO4)nnc2-c2ccccc2)cc1Cl 13131444 YPFOOSYCOZLVLF-UHFFFAOYSA-N 493.972 5.343 0 40 JKAB CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 13145372 VHFHNSWLNFZAKV-HNNXBMFYSA-N 452.532 5.300 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500154 CRCXWDDVWGFBPL-DEOSSOPVSA-N 464.658 5.644 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500462 APRJNWRNVNQFHB-VWLOTQADSA-N 490.608 5.021 0 40 JKAB COc1ccc(-c2nnc(S[C@@H]3Cc4ccccc4C3=O)nc2-c2ccc(OC)cc2)cc1 13566624 IAIWNENNRORZTA-JOCHJYFZSA-N 455.539 5.123 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13683359 HGUXFTITEATWDM-FQEVSTJZSA-N 497.787 5.242 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 13720959 PSFDAAOJVUCRIG-UHFFFAOYSA-N 453.292 5.532 0 40 JKAB O=C(O)Cc1sc(-c2cc3ccc(O)cc3oc2=O)nc1-c1ccc(Oc2ccccc2)cc1 13942249 QJOIJIGHESTCOH-UHFFFAOYSA-N 471.490 5.709 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1S(=O)(=O)Nc1ccccc1 14154174 ZGEYJJDFVAGDGG-UHFFFAOYSA-N 474.607 6.199 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1 14272462 IVQZVCOPOUEOPT-UHFFFAOYSA-N 451.773 6.022 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl 14410781 DWZVRUOCWJVCNY-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB COc1cc(OC)cc(-c2nnc(S[C@@H](C)c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)o2)c1 16047162 YDYDTWRLVXTWPU-NEPJUHHUSA-N 484.603 5.030 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccc(C(C)C)cc4)ccc3o2)cc1 16691951 KTJSOGDGRRNEEQ-UHFFFAOYSA-N 489.597 5.909 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4ccccc4)cc2)N3)C1 17085927 BDNYQZROTYMXDY-FDDCHVKYSA-N 460.599 5.972 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccc(OCc3ccc(F)cc3)c2)n2ncnc2N1 17086292 QGQOWYMTIJZVNR-VWLOTQADSA-N 469.520 5.232 0 40 JKAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)cc2)cc1 18057825 DIHHFVNTAAYRPO-FLCJAFJVSA-N 473.038 5.018 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1OC 20042309 QYYAPDRRCWUXNV-AWYKWWOESA-N 451.632 6.291 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)cc2)cc1 20050296 VGWSNPZTFXYTHS-MHZLTWQESA-N 470.594 5.624 0 40 JKAB Cc1ccc(CN(C)C(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20482852 OQYMMGWPUKLLSH-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 20484621 QJFPSAWEKUGVFC-QHCPKHFHSA-N 488.993 5.254 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 20677841 DWFLHTPHKKIACG-SANMLTNESA-N 495.957 5.632 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c(C)c1 21306465 WYQRQTNYWZPSKD-INIZCTEOSA-N 493.412 5.817 0 40 JKAB Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)ccc1NC(=O)c1ccco1 21595469 VLNNBEGDPBZFDL-SDNWHVSQSA-N 471.538 5.627 0 40 JKAB CCn1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c(=O)c2cc(C(F)(F)F)ccc21 22236832 PNTYPMHYQXPUOI-UHFFFAOYSA-N 452.432 6.085 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1 22427992 NBTBHSRGRUDROM-VWLOTQADSA-N 464.631 5.402 0 40 JKAB CCc1ccc(OCC(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)cc1 22564491 XPLOYGSDCAPBHF-UHFFFAOYSA-N 457.578 5.155 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(C)cc(C)c4o3)c2)c1 22572991 JKGOGSVIECJLMG-UHFFFAOYSA-N 463.990 6.509 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)NC[C@H](c1ccsc1)N1CCc2ccccc2C1 22766109 MBUNXBBRWSEMOM-OAQYLSRUSA-N 461.414 5.350 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc(C(F)(F)F)cc(C(=O)Nc2ccc(Cl)cc2)n1 22996519 BQBLBEKYZUYYBQ-UHFFFAOYSA-N 454.235 5.912 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3CCN(c4ccccc4O)CC3)cc2)cc1 25423622 XNJPGGNXGWOCNA-UHFFFAOYSA-N 473.617 5.633 0 40 JKAB CC1CCN([C@H](CNC(=O)C2C[C@@H]3CC[C@H](C2)C32SCCS2)c2cccs2)CC1 27573886 WJQSWKBOZWOWMQ-RAFMOHDBSA-N 450.739 5.250 0 40 JKAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(C)cc1 30757562 RTTJGTNTETYAOV-CJFMBICVSA-N 466.603 5.209 0 40 JKAB O=C(Nc1ccc(Cn2cnc(-c3nc(-c4cccc(F)c4)no3)c2)cc1)c1ccc(Cl)cc1 32974713 GLBDSIMXVZJSSC-UHFFFAOYSA-N 473.895 5.693 0 40 JKAB Cc1ccn2c(=O)cc(COc3cc(NC(=O)Nc4ccccc4C(F)(F)F)ccc3C)nc2c1 33068099 UCOXXMXDHGMZCT-UHFFFAOYSA-N 482.462 5.553 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)cn(C)c3c(=O)n2CCC(C)C)cc1C 33114524 BAYNNKRZSIHBJL-UHFFFAOYSA-N 488.657 5.796 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1cc(O)nc(SCC(=O)Nc2cccc(Cl)c2)n1 33170084 CYAXIHMLEQZLOA-UHFFFAOYSA-N 468.991 5.665 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)Nc1ccccc1Oc1ccccc1 33571820 KEXPRCJBUXUVKY-UHFFFAOYSA-N 492.528 5.436 0 40 JKAB Cn1cccc1C(=O)OCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 33702689 DLJBXOKKWNWFDD-WTEKXHNASA-N 465.600 5.128 0 40 JKAB C/C(=C\c1ccccc1)[C@H]1C(=O)N(c2ccccc2C)CC(=O)N1c1ccc(Br)cc1 35141408 ODNQFUGEYMTACX-AHNKUGAQSA-N 475.386 5.609 0 40 JKAB O=C(COc1ccc(Cl)cc1)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 35271590 NRRBFJUMGWGLPY-UHFFFAOYSA-N 474.369 5.138 0 40 JKAB c1ccc2ncc(CN3CCC[C@H]3c3nc(-c4ccc(OC5CCCCC5)nc4)no3)cc2c1 35425496 DPFSYEQYZIYPIH-DEOSSOPVSA-N 455.562 5.728 0 40 JKAB biogenic,in-vitro COc1ccc(-c2noc(CCC(=O)N(Cc3ccc(C)cc3)[C@H]3CCc4ccccc43)n2)cc1 40151929 LSABAFSZHKPUPG-SANMLTNESA-N 467.569 5.703 0 40 JKAB CC(C)c1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 44901317 VLAWAWAYGCQMDU-UHFFFAOYSA-N 456.995 5.237 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1 57328135 CKAAWMLMOQSVLN-NTEUORMPSA-N 456.571 5.217 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 67239959 FFZJRKHKLSJSGM-UHFFFAOYSA-N 497.418 5.213 0 40 JKAB Fc1ccc(OCc2nnc3sc(-c4cc(-c5ccccc5)nc5ccccc45)nn23)cc1 72333597 LYQCZICXERLEMY-UHFFFAOYSA-N 453.502 5.786 0 40 JKAB C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc(C(=O)O)cc1)CC(=O)O3 85877580 PXLRZTWYETUUBN-JENHHNONSA-N 492.524 5.013 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccc(Cl)cc2)C[C@@H]1c1ccc(Cl)cc1 95946217 VJGTTYPOXCVLKI-RUZDIDTESA-N 474.391 7.215 0 40 JKAB COc1ccc(N2C(=O)/C(=C\Nc3cc(Cl)ccc3N(C)C)c3ccccc3C2=O)cc1OC 101478924 UXUPRPUHKTYPFV-HKWRFOASSA-N 477.948 5.063 0 40 JKAB COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(C)=O)c(OC)c1OC 102576822 PSUBOHQVMCINTD-HSZRJFAPSA-N 450.535 5.525 0 40 JKAB CCN(c1ccc(N/C=C2/C(=O)N(c3ccc(Cl)cn3)C(=O)c3ccccc32)cc1)C(C)C 103004332 QLWTXOFAXOESMJ-XQNSMLJCSA-N 460.965 5.610 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)nc2c1 108149153 HIDGPVJUBQZZJR-UHFFFAOYSA-N 467.377 7.831 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(SC)cc1 113936673 CETRFDLUEVAWST-UHFFFAOYSA-N 498.670 5.765 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(Br)cc1)[C@@H]2O 118916170 SQSATFFWMCAYDW-VFAPJLIGSA-N 457.452 6.127 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1c(F)cccc1Cl 215174733 VSTURGJHUUXEHU-WSDLNYQXSA-N 471.912 6.434 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222663527 NMQKJSJEUDPLGX-MHZLTWQESA-N 477.048 5.603 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 223172347 WVTGRNBNEPNIBN-UHFFFAOYSA-N 499.076 5.593 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223221465 YSMPQQLPHAEADJ-FQEVSTJZSA-N 457.058 5.904 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 223300507 XJUAFTRRCYNELW-AREMUKBSSA-N 463.021 5.357 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 223311929 IRSWQCLDBDGNPU-QHCPKHFHSA-N 452.639 5.393 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 223365716 YCIIVIAECKRCGE-YWEHKCAJSA-N 472.629 5.237 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 223377470 IQBPGGROVXQCGK-CUBQBAPOSA-N 456.630 5.482 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 223429579 CZYOTGFQFGQABT-KCWPFWIISA-N 474.670 5.642 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C 223541137 VGOTZDNNYLDWGX-NVQXNPDNSA-N 493.047 5.582 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 223763867 XIPPJCWRKPRCFK-QDPGVEIFSA-N 474.620 5.540 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 223906767 FFIWGUSYJJFASL-HNNXBMFYSA-N 471.812 5.359 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 223991307 NMKSOCINIZJZGJ-HSZRJFAPSA-N 477.070 5.306 0 40 JKAB Cc1c(Br)cnc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)c1Cl 224016253 UGSGZXRBEWXDMV-UHFFFAOYSA-N 489.266 5.494 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224067373 YAYAHXXMLCIFCD-VWLOTQADSA-N 482.665 5.183 0 40 JKAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)c1C 224087858 YJWSEPXKBDBKPX-RPBOFIJWSA-N 475.662 5.600 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)o1 224184312 HVZWYEXLLYCFFJ-ZEQRLZLVSA-N 455.539 5.525 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C(=O)OC)cc1 224354106 MYPLLYPUQDTAIX-CLJLJLNGSA-N 482.609 5.398 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)OC)o2)cc1 224355406 RGZYOWLABUUPQV-FTJBHMTQSA-N 483.593 5.868 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 224358153 YQQZPODSCRUGQV-HSZRJFAPSA-N 477.045 5.579 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 224421722 RCBVZCNDIBFFEO-RUZDIDTESA-N 497.010 5.413 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1COc1ccc(-c2ccccc2)cc1 224551855 QRXAPMSUQZXQSO-QFIPXVFZSA-N 451.566 6.822 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Cl)c1 224559991 ARYUQODNZIKWIQ-ZEQRLZLVSA-N 460.990 5.711 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2cccc3ccccc23)S(C)(=O)=O)cc1 224684419 XCJGGLATUKAFDF-UHFFFAOYSA-N 466.647 5.751 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 224788904 PDFBTCCLJVZEAP-MHZLTWQESA-N 458.577 5.067 0 40 JKAB Cc1ccccc1CN(C(=O)CSc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224790922 UHUBJMLEZXMOGC-MUUNZHRXSA-N 486.681 5.786 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224813278 OGIYMLXRVNDLMJ-UHFFFAOYSA-N 492.519 5.177 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224817656 NLBANPVMSPBIPE-MUUNZHRXSA-N 454.614 5.236 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 224839007 VQBIZJIFJMTTLY-HSZRJFAPSA-N 463.449 5.732 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)c1 224846737 NSGNEJJQDADJEC-CLJLJLNGSA-N 470.598 5.375 0 40 JKAB Cc1cccc(C(C)C)c1N(CCCC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224858545 ZIGISYNRLBRBMY-UHFFFAOYSA-N 488.694 5.157 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)S(C)(=O)=O 224866508 XSSVKPUJKFIGPE-UHFFFAOYSA-N 478.492 5.112 0 40 JKAB O=C(Nc1c(F)cccc1F)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224952117 MYUMQHVADDWHHO-UHFFFAOYSA-N 455.258 6.302 0 40 JKAB CCn1c(=O)sc2cc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)ccc21 225091247 HLWRKLVNABEHAB-UHFFFAOYSA-N 495.626 5.061 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(F)cccc1Cl 225170403 WFOSIRVSDKIQAX-MRXNPFEDSA-N 468.997 5.185 0 40 JKAB Cc1cc(Nc2ccc(F)cc2)nc(NC(=S)NCCCNc2ccnc3cc(Cl)ccc23)n1 225228502 FHJLFDUEOMNCHX-UHFFFAOYSA-N 496.015 5.658 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 225302058 DWBWDZBOKDPUEE-VWLOTQADSA-N 468.663 5.185 0 40 JKAB Cc1cccc(-n2c(SCc3ccc(Cl)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)c1 225541839 LSSBTDQAPLBERM-UHFFFAOYSA-N 457.986 6.635 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1Cl 225547184 XXNGAWPSLHOLFM-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225613404 UPNNWLBDCUKSGE-QVKFZJNVSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225632365 HWRWXNNQQUDOOE-CYFREDJKSA-N 473.057 5.738 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)cc1 225651823 BRLBAIRSAKHUFD-VSGBNLITSA-N 495.652 5.490 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 225743676 XFAPYCPZKRCERR-ZHRRBRCNSA-N 465.421 5.267 0 40 JKAB CC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1C(=O)OC 225752118 LFQOTSQNNVHPBA-HNNXBMFYSA-N 464.389 6.408 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225759893 SRAZPBJEPBEPDS-HHHXNRCGSA-N 493.047 5.440 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1snnc1-c1ccc(Br)cc1 225783982 RTCSCNALMWZOIT-UHFFFAOYSA-N 457.122 5.122 0 40 JKAB O=c1c(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2nc(-c3cccc(Cl)c3)nn12 254745721 VXGKBNLYXVFMMC-UHFFFAOYSA-N 473.863 5.298 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)cc2)O3)cc1 257215767 CROKMEPRCCKPJZ-MUUNZHRXSA-N 477.988 5.241 0 40 JKAB COc1cc(CC(=O)N(CC(=O)O)Cc2ccccc2)cc2c1O[C@@H](c1ccc(Cl)cc1)[C@H](C)C2 257245521 IPWZQOYVAPORAN-DNOBIOAJSA-N 493.987 5.317 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@@H](Cc4ccc5ncccc5c4)CC3)CCOCC2)cc1 257254542 KDONLSRBMHMMBR-JOCHJYFZSA-N 458.602 5.163 0 40 JKAB O=C(c1ccnc(Cc2ccccc2)c1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257304779 SNCLWQMIQQAEDF-QHCPKHFHSA-N 471.988 5.924 0 40 JKAB Cc1cc(Nc2nccs2)cc([C@H]2CCN(C(=O)c3n[nH]c4c3C[C@H](C(C)(C)C)CC4)C2)n1 257308034 TVDWCHYMZISCHN-DLBZAZTESA-N 464.639 5.094 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@H](C)C3)c(Cl)c2)s1 260917995 KLUNHUJYHSRFAS-BSPFGIBGSA-N 497.133 6.764 0 40 JKAB CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260934999 NYLNSNJXJZPVTL-PKTZIBPZSA-N 497.488 5.684 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)c1ccc(Br)cc1 408594473 HHAVDRHZESDSTK-UHFFFAOYSA-N 468.376 5.285 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)ccc1OCC(=O)Nc1ccc(Cl)cc1 408610084 NMNMLBDIJBDWSX-UHFFFAOYSA-N 454.910 5.067 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)ccc1OC(C)C 408633761 PARYUTYMEWPHFG-STZFKDTASA-N 488.009 6.022 0 40 JKAB CC[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc(Oc3ccccc3OC)cc2)C1)C(=O)c1ccccc1 408637476 KXOKKMZVLVXGNY-REWPJTCUSA-N 473.525 5.045 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4Cl)C3)cc2)c1 408647849 XPXAEIZXFHAFOH-IBGZPJMESA-N 462.977 6.556 0 40 JKAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1cc(Cl)c(Cl)cc1Cl 408704531 PDGLYRLWZGDDTB-UHFFFAOYSA-N 469.777 5.728 0 40 JKAB Cc1sc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)nc1-c1ccccc1 408736835 IYQLNPXVBWRONP-QFIPXVFZSA-N 476.602 5.532 0 40 JKAB Cc1ccc(C(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)cc1 408749856 JPJMVDDBQDARIT-ROUUACIJSA-N 450.585 5.259 0 40 JKAB COc1cc(/C=C2/N=C(c3sc4cc(Br)ccc4c3Cl)OC2=O)ccc1O 408838868 JMOBBKHWITYIQY-WUXMJOGZSA-N 464.724 5.376 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)C1c3ccccc3C2(Cl)c2ccccc21 408918810 PHFGAUWEKKKRQV-ISQHLFTMSA-N 453.847 5.453 0 40 JKAB O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1cccc2ccccc12 408973013 XFCBLPVHNILSEX-UHFFFAOYSA-N 463.331 5.472 0 40 JKAB O=C1S/C(=C\c2cccn2-c2ccc(O)cc2)C(=O)N1Cc1ccc(Br)cc1 409022001 HMCDXSPXYBYBSO-UNOMPAQXSA-N 455.333 5.182 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3c(C)cccc3C)n(-c3ccc(F)cc3)c(=O)c2c1C 409111612 DBHQBHGXSWESNL-UHFFFAOYSA-N 495.645 6.195 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3c(C)cc(C)cc3C)n(-c3ccc(C)cc3)c(=O)c2c1C 409116239 OUTDUQJIAJBSRU-UHFFFAOYSA-N 491.682 6.283 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)NCc1cccs1 409128568 PRAXGYGHTPNUQP-QRVIBDJDSA-N 487.606 5.256 0 40 JKAB Cn1c(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)s/c1=N\C(=O)c1cccc(Cl)c1 409198572 CDBAHZRYQDVFGF-YCNYHXFESA-N 481.020 7.482 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)cc2)cc1 409253409 UJBFVDCWAVLMSO-XKZIYDEJSA-N 469.393 6.546 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1CC 409343240 HWHVDPXGZOMMFK-UHFFFAOYSA-N 495.432 5.622 0 40 JKAB COc1cccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c1OCc1ccc(Cl)cc1 409350200 UUQQVGJSHRLRNG-STZFKDTASA-N 451.931 6.169 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3cccc(Br)c3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409353808 RUTHLQJUTYRVSH-MUKKUYKPSA-N 461.322 5.364 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1 409364815 MFWQOLAJDVTGAU-YDZHTSKRSA-N 498.387 6.492 0 40 JKAB CN(C(=O)CN1CCC[C@@H]1c1csc(NC(=O)c2ccc(C(C)(C)C)cc2)n1)C1CCCCC1 585268824 ZWBNMCJGMXMYBE-HSZRJFAPSA-N 482.694 5.621 0 40 JKAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 649446 QEAFYFVQEZQFFP-UHFFFAOYSA-N 474.586 5.343 0 40 JKAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Br)cc4)c3N2)c1 676214 XQCNQWJKGXKCTR-ROUUACIJSA-N 495.299 5.567 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc(Br)o1 679027 WMSJYHCFMANSFA-UHFFFAOYSA-N 453.626 6.034 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C)cc2C)cc1 786296 NVGKWWPKNRXURC-UHFFFAOYSA-N 458.587 5.214 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 865622 IJBDUNSWUIEJPV-LSDHHAIUSA-N 455.267 6.103 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 875262 YVIUTWARBHYLKE-UHFFFAOYSA-N 475.589 5.774 0 40 JKAB Cc1cccc(NCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)c1 877644 OWDRSHUMTUYDHB-UHFFFAOYSA-N 463.994 5.572 0 40 JKAB O=S(=O)(NCc1ccccc1Cl)c1ccc(-c2nnc(SCc3ccc(F)cc3)o2)cc1 905489 GPVKKTMQEFJFFM-UHFFFAOYSA-N 489.981 5.300 0 40 JKAB Cc1ccc(-c2csc(N(C[C@H]3CCCO3)C(=O)c3ccc(Br)cc3)n2)cc1 932705 PEPMWSYJHQZWFY-LJQANCHMSA-N 457.393 5.707 0 40 JKAB COc1cc(C)c(NC(=O)c2ccc(C(=O)Nc3cc(C(C)C)c(OC)cc3C)s2)cc1C(C)C 981521 NEQCGXWMBXBSFL-UHFFFAOYSA-N 494.657 7.134 0 40 JKAB CCc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)cc1 1332160 MWSUELJTZUPFOS-AREMUKBSSA-N 468.532 5.513 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)Nc5ccccc5Cl)nnc4c23)C1 1339619 ISVGBIBKGGHZPF-GFCCVEGCSA-N 484.050 5.725 0 40 JKAB CCOC(=O)c1nc(-c2ccccn2)c(-c2cn(C)c3ccccc23)nc1NC(=O)c1ccccc1 1424410 RJPMJNSYUCNGPS-UHFFFAOYSA-N 477.524 5.126 0 40 JKAB O=C(O)c1cc(-c2ccc(-c3ccc(Cl)c(Cl)c3)o2)nc2ccc(Br)cc12 1790022 CIKYWKHFLQPTOW-UHFFFAOYSA-N 463.114 6.929 0 40 JKAB CCOc1ccc([C@@H](Nc2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 1890810 VIEVHJHATQZHGG-RUZDIDTESA-N 457.599 6.612 0 40 JKAB CCCCc1ccc(NC(=O)Cn2cnc3scc(-c4ccc5ccccc5c4)c3c2=O)cc1 1970791 KBRSZDJSSTUIGW-UHFFFAOYSA-N 467.594 6.260 0 40 JKAB O=C(Cc1ccccc1)N[C@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 2066232 BKXYCKAFFPUYEZ-OAHLLOKOSA-N 461.003 6.114 0 40 JKAB Cc1cc(Cl)ccc1NCc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1-c1ccccc1 2083557 HSUOYYPYYZGDIG-UHFFFAOYSA-N 498.439 6.225 0 40 JKAB CCCCCC(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(C(=O)c2cccc(OC)c2)c2ccccc21 2183559 DTQOUCRPFIRZDO-DWACAAAGSA-N 470.613 6.789 0 40 JKAB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1-c1ccc(Br)cc1 2294448 DIBVXIYNJXGYOO-UHFFFAOYSA-N 490.405 5.539 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 2352934 MQXSYMSQJATQQL-UHFFFAOYSA-N 488.613 5.593 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(SC)cc2)cc1 2407440 BFYVFAZWKOYCEN-XMMPIXPASA-N 491.996 5.965 0 40 JKAB COc1cc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccccc1Cl 2411723 OVTZZXQAXCJTQD-FCAYZRQCSA-N 474.988 5.565 0 40 JKAB Cc1sc2nc(CSc3nnc(-c4cccnc4)n3[C@@H]3CCCC[C@H]3C)[nH]c(=O)c2c1C 2645826 QAQUTFYCXGTIRF-CXAGYDPISA-N 466.636 5.298 0 40 JKAB CCC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccc(C)c4)nc4ccccc34)c2C(N)=O)C1 2740553 VPDJMAIIBSAGPX-GOSISDBHSA-N 483.637 6.528 0 40 JKAB COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CCCCC2 2742717 SYIQGKLAEFBLGJ-UHFFFAOYSA-N 456.391 5.908 0 40 JKAB Cc1ccc(-c2csc3ncnc(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)c23)cc1C 2889007 SOCBYBDPIOFKRX-UHFFFAOYSA-N 469.441 6.609 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nnc(C3CC3)s2)c(Cl)cc1Cl 3229527 AWEFQFFCLJJWKE-UHFFFAOYSA-N 497.429 5.190 0 40 JKAB CCCCCCc1c(C)c2ccc(OCC(=O)Nc3c(C)cccc3C(C)C)c(C)c2oc1=O 3233806 CLZZFYZMJCCLET-UHFFFAOYSA-N 463.618 6.982 0 40 JKAB C[C@H](OC(=O)COc1ccc(Cl)cc1Br)C(=O)c1ccc(Br)cc1 3337172 GIPSWZKCQXUDCM-JTQLQIEISA-N 476.548 5.058 0 40 JKAB CCCCCCN(CCCCCC)C[C@H](O)c1cc(-c2ccccc2)nc2cc(Cl)ccc12 4366741 PLZLIONALBGTMH-LJAQVGFWSA-N 467.097 8.051 0 40 JKAB CCc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(OC)c(OC)c3)n2)cc1 6844016 LGQGXORCVFJNJU-QFIPXVFZSA-N 475.639 6.807 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@@](O)(C(F)(F)F)C2)c(OC)c1 8753886 ISWAKHYIKVJMLI-FQEVSTJZSA-N 483.899 5.346 0 40 JKAB FC(F)(F)c1cnc(Nc2cccc(Nc3ncc(C(F)(F)F)cc3Cl)n2)c(Cl)c1 8763320 UREDCOBIPQNUHC-UHFFFAOYSA-N 468.188 6.703 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1Cl 8835703 UEGYUMPWIZBAHP-WEVVVXLNSA-N 490.368 5.374 0 40 JKAB CC(C)(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 8837481 IQSMPUBUFWANEO-ZCYQVOJMSA-N 461.403 6.989 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 8902122 DHXREAFQBVAPIF-UHFFFAOYSA-N 489.959 5.310 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc3o2)cc1OC 8903874 UQNYWZOPJVRSMC-UHFFFAOYSA-N 499.375 7.286 0 40 JKAB COC(=O)c1c(NC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)sc2c1CCC2 8916539 IDIAGCYLKQGVIZ-UHFFFAOYSA-N 474.007 5.320 0 40 JKAB CCOC(=O)c1ccc(-c2ccc([C@@H]3N=C(O)c4c(sc5c4CCN(C(=O)OCC)C5)N3)o2)cc1 8921714 GUJPAYWGXFEYSL-OAQYLSRUSA-N 495.557 5.128 0 40 JKAB Cc1cc(CSc2nc3ccc(Br)cc3c(=O)n2[C@H](C)c2ccccc2)no1 8943914 AWYCYTMBMYRSPO-CQSZACIVSA-N 456.365 5.357 0 40 JKAB CC(C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 9064743 CRJKHLCAPMPVFF-FMIVXFBMSA-N 459.398 6.903 0 40 JKAB CCCCNC(=O)[C@H](C)N1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12 9095135 PHJJEFQOMLCZSY-WTYVLRPYSA-N 465.597 5.993 0 40 JKAB Cc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1Cl 9142407 BFAKFLFXGZZILH-RMKNXTFCSA-N 465.789 6.742 0 40 JKAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N2c3ccccc3Sc3ccccc32)n1 9252392 JRYLXHNFJLFBDL-UHFFFAOYSA-N 481.002 6.055 0 40 JKAB Brc1ccccc1-c1nnc(CSc2nnc(C3CC3)n2Cc2ccccc2)o1 9256222 MALRDJOMNBWCCS-UHFFFAOYSA-N 468.380 5.309 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)c1ccc(-c2ccccc2)cc1 9308176 QXZGFOUDRFOUFS-UHFFFAOYSA-N 469.541 6.368 0 40 JKAB COc1ccc([C@@H](O)[P@@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)cc1 9310483 IEEDKELFULDVCX-IDXRIAFOSA-N 459.567 5.833 0 40 JKAB COc1ccccc1NC(=O)CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 9363524 IEMNKZKJYDDPHM-UHFFFAOYSA-N 498.633 6.135 0 40 JKAB O=C(C[C@H]1C(=O)N(CCc2ccccc2)C(=S)N1Cc1ccc(F)cc1)Nc1ccc(Cl)cc1 9425703 GYVRFJCXLPNGQF-QHCPKHFHSA-N 496.007 5.048 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(Cc5cccs5)n4C)cc3)sc2c1 9442937 ZPDOFRRCIPTSQB-UHFFFAOYSA-N 491.667 5.783 0 40 JKAB O=C(Cc1cccc2ccccc12)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 9465547 QEMUJSCKKGJUTL-UHFFFAOYSA-N 462.347 5.386 0 40 JKAB COc1ccc(C)c2sc(N3CCN(C(=O)c4cccc(Oc5ccccc5)c4)CC3)nc12 9544030 AXJOUFGHKOSBJB-UHFFFAOYSA-N 459.571 5.368 0 40 JKAB Cc1cc(-c2nn3c(COc4ccc(Br)cc4)nnc3s2)c2ccccc2n1 9547308 ONYUFCNYPOKUPP-UHFFFAOYSA-N 452.337 5.051 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc[nH]3)n2-c2cccc(C(F)(F)F)c2)cc1 9579631 SSUYZDIVDFAWDJ-UHFFFAOYSA-N 458.465 5.265 0 40 JKAB CCCCN1C(=O)CC[C@H](C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)[C@@H]1c1ccc(OC)cc1 9778536 RICAIEQYGCGSFB-SYVJQLTCSA-N 491.657 5.748 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)CC1 9789109 HYALRLHCTGUWAL-UHFFFAOYSA-N 497.526 5.261 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc3c2=O)cc1 9856792 XADIGCAUJPHPOY-UHFFFAOYSA-N 495.000 5.250 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)[C@@H]2[C@H]([C@H]4CC[C@@H]2C4)[C@H](c2ccccc2)N3)CC1 9907581 IOIZBKUMHAOUEQ-RIYBGJEYSA-N 493.651 5.954 0 40 JKAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 9934266 XCROSGAWGUYQRU-XMMPIXPASA-N 459.521 5.063 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(Nc3ccc(OC)c(OC)c3)c2c1 9969963 CPZDJFFBZAJXBK-UHFFFAOYSA-N 464.543 5.227 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nnc(-c3c[nH]c4ccccc34)o2)C1=O 11241753 RIBILCSBHCSLMN-LJQANCHMSA-N 466.950 5.185 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nc(SCc2ccc(F)cc2)ncc1Br 11916316 DUHFIVNPWSTZKX-UHFFFAOYSA-N 452.736 5.576 0 40 JKAB CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(OCCC(C)C)c(OCC)c1 12062893 TXENQGYSMUTZIR-VWLOTQADSA-N 463.574 5.880 0 40 JKAB Cc1ccc(OC(=O)c2ccc([C@H]3Oc4ccccc4[C@H]4CC(c5ccc(F)cc5)=NN43)cc2)cc1 12276096 JLKCGSGPBJICKY-XRKRLSELSA-N 478.523 6.596 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(c2ccc(Cl)cc2)CC1 12322647 MRGXOHVKDVGJSV-SANMLTNESA-N 475.976 5.348 0 40 JKAB C[C@H](CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 12401784 YIXNZIYJWFRIIJ-HXUWFJFHSA-N 466.750 9.024 0 40 JKAB c1ccc(C2=NN(c3ccccc3)[C@H](c3cn(-c4ccccc4)nc3-c3ccc4ccccc4c3)C2)cc1 12497547 JMVPDONMNFUPJF-XIFFEERXSA-N 490.610 8.048 0 40 JKAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(SCc2cccnc2)cc1 12550370 XFGYMTYONLJRMM-UHFFFAOYSA-N 467.598 5.758 0 40 JKAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(c3cccc(Cl)c3)CC2)cc1Cl 13040039 XNFTZOGCDIJYGK-DEOSSOPVSA-N 454.401 5.804 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1OC 13498111 MPIXKPHMEGTHLQ-AREMUKBSSA-N 496.604 5.280 0 40 JKAB CC(C)(C)c1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)c4ccccc4)cc3c2=O)cc1 13513552 DILTYNQFXRKXOO-UHFFFAOYSA-N 451.570 5.872 0 40 JKAB Brc1cc(Br)c2c(c1)[C@H]1CC(c3cccs3)=NN1[C@@H](c1ccccc1)O2 13685853 LQGHWRQWKKJQQD-YLJYHZDGSA-N 490.220 6.515 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 13777201 KRQCFZNUKDVABU-QHAWAJNXSA-N 473.743 5.698 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@H]4c2ccc(OC)cc2)cc1 13779276 ZUBAVSJQPYIZRI-RUZDIDTESA-N 486.531 6.248 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 13871287 WNWOITKDCHAWSZ-CYBMUJFWSA-N 465.406 5.555 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 13893110 SUXWJSNVPWJTKK-UHFFFAOYSA-N 450.925 7.600 0 40 JKAB CC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 14274952 GMKRBJQYWSUGQM-VQHVLOKHSA-N 474.369 5.738 0 40 JKAB Cc1sc(NC(=O)c2cncc(Br)c2)nc1-c1ccc(Br)cc1 14911531 SRSFKBVHBDPIKA-UHFFFAOYSA-N 453.159 5.291 0 40 JKAB CCCC(=O)N1c2ccccc2-c2nnc(SCC)nc2O[C@@H]1c1ccccc1OC1CCCC1 15016331 WVCNQAJZVANQIZ-AREMUKBSSA-N 490.629 6.196 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)cc1 15222587 MJRCEDLKCFAVGE-JZTSUELASA-N 475.544 5.287 0 40 JKAB CCOc1ccccc1NC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CC[C@@H](C)C2 16157481 KRXQWIPEPGKUEH-MRXNPFEDSA-N 499.032 6.195 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4cc5ccccc5oc4=O)c(C)c3)o2)cc1Cl 16313065 JBVMUODNWIXDGB-SDNWHVSQSA-N 495.962 7.642 0 40 JKAB O=S(=O)(c1ccccc1)c1c(-c2ccccc2)nc2ccc(Cl)cc2c1-c1ccccc1 16492434 FSWPLRUIOSCOOW-UHFFFAOYSA-N 455.966 7.055 0 40 JKAB O=S(=O)(N[C@H](c1nnc(-c2ccccc2)o1)c1ccccc1Cl)c1ccc2c(c1)CCCC2 16493599 AIRHUMBNKFBAOW-QHCPKHFHSA-N 479.989 5.337 0 40 JKAB C[C@H](NC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)N[C@@H](C)c2ccccc2)c1)c1ccccc1 16576893 DYXOACWCAQSKTG-VXKWHMMOSA-N 486.660 6.278 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)N(C)Cc2cccc(Cl)c2Cl)cc1 16590263 WBZYUYCXBNIYFA-MRXNPFEDSA-N 486.399 5.713 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(OCc5ccccc5)cc4)c3)nc2c1 16610840 PSHGKFDLLMMGIC-OAQYLSRUSA-N 476.576 7.840 0 40 JKAB CCOc1cc(CNCc2ccncc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16688591 ILSVGYUMRIYMNB-UHFFFAOYSA-N 451.781 6.309 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccn2n1 16842413 QHXKBSRNOVKLJN-UHFFFAOYSA-N 490.585 5.077 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(C)cc3Cl)nccn2n1 16842415 FIFFXTIGJCNXDQ-UHFFFAOYSA-N 481.021 6.268 0 40 JKAB CCc1ccc(NC(=O)[C@H](CC)n2cnc3sc(C)c(-c4ccc(C)c(C)c4)c3c2=O)cc1 16895670 ZADCZXREFJMKTE-QFIPXVFZSA-N 459.615 6.202 0 40 JKAB O=C1C[C@@H](C(=O)Nc2ccc(C(=O)N(C3CCCCC3)C3CCCCC3)cc2)C2(CCCCC2)O1 16957133 ZOSWYQSPHOXFPU-VWLOTQADSA-N 480.649 5.999 0 40 JKAB O=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccc(F)c(C(F)(F)F)c1 17156639 NPESCGLEVMCSEF-UHFFFAOYSA-N 494.514 5.483 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H]2CCCc3ccccc32)c(C)c1 20013359 KAQZWDJFYZDEQR-MHZLTWQESA-N 490.669 5.039 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4sc5ccccc5c4Cl)cc3)nc2c1 20342409 ICMJOJKVXUQZOE-HNNXBMFYSA-N 460.986 8.129 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449563 RENLCDYGWBMULD-CQSZACIVSA-N 478.467 5.237 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 20459742 CTLRAMSSRWCAJG-RUZDIDTESA-N 466.603 5.038 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 20462537 CISGDGWCHRKREX-DEOSSOPVSA-N 466.603 5.517 0 40 JKAB CC(C)(C)C(=O)Nc1ccc2nc(SCc3cc(=O)n4c5c(sc4n3)CCCC5)sc2c1 20984443 BEHFAKGESXLJOG-UHFFFAOYSA-N 484.672 5.521 0 40 JKAB C[C@@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1Cl 21937202 YCGDMTZWSLNANX-ZHRRBRCNSA-N 489.000 5.302 0 40 JKAB S=c1[nH]nc(-c2ccccc2)n1NCc1cc(Br)ccc1OCc1ccccc1 22110091 CTUDLZAZDQECEB-UHFFFAOYSA-N 467.392 5.693 0 40 JKAB CCn1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c(=O)c2cc(C(F)(F)F)ccc21 22236830 QURGPMGFZLWDDY-UHFFFAOYSA-N 466.459 5.872 0 40 JKAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 22509104 RJICQZVGUGKWBK-OAHLLOKOSA-N 479.385 5.509 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 22522112 LGCUYEAKJHQCKF-UHFFFAOYSA-N 478.957 6.185 0 40 JKAB Cc1ccc([C@H](NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c2ccccc2)cc1 22522491 WQPKTEUMJWLMQY-AREMUKBSSA-N 491.012 5.969 0 40 JKAB CC[C@H](C)C(=O)N1c2ccc(OC(=O)c3ccccc3)cc2-c2c(ssc2=S)C1(C)C 22705993 OCECVFSKHFPTCX-AWEZNQCLSA-N 469.653 7.053 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3cccc(Cn4ccnc4)c3)[C@@H]2c2cccs2)cc1 25178694 XXCYYCFOKYREBU-WIOPSUGQSA-N 456.571 5.034 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)c2ccc(Br)cc2)cc1 27525244 MEJPXRZUCKEHLK-UHFFFAOYSA-N 494.414 5.892 0 40 JKAB COc1ccccc1NC(=O)c1nc(SCc2ccc(Cl)cc2)ncc1Br 28291974 DZFXUTXKUXTCQH-UHFFFAOYSA-N 464.772 5.446 0 40 JKAB CCc1ccc([C@H](CNC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)N2CCCC2)cc1 28293060 JTQZOSSPPGUCQA-PMERELPUSA-N 479.624 6.040 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 30869186 AAXXALPZJKBDCD-FOIQADDNSA-N 487.449 5.060 0 40 JKAB CCCOc1ccc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4C)CC3)ccc2c1 31903921 VGQUWSOKYOBPJG-UHFFFAOYSA-N 459.011 5.101 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)ccc1Cl 32111949 DVEVMSJLFKCHFP-UHFFFAOYSA-N 477.347 7.281 0 40 JKAB COCc1c(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)oc2ccccc12 32721687 MKCNHRBGKFDRCW-UHFFFAOYSA-N 451.526 5.704 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(C)c4)sc3c2)cc1 33000470 MGKIAIULEHSBSA-UHFFFAOYSA-N 477.611 5.987 0 40 JKAB O=C(CCC(=O)N1CCC[C@H]1c1nc2ccccc2s1)Nc1ccc(Br)cc1 33326076 USBIRPUMYRPYLT-KRWDZBQOSA-N 458.381 5.141 0 40 JKAB COc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(C)cc1 33736198 SMRFWPDTUKNRGK-UHFFFAOYSA-N 459.325 5.929 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 38756989 PTKIOFUBRJTKLT-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB Cc1cccnc1NC(=O)C1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CC[C@H](C)C4)CC1 40149379 KUYACAAKJBSVQC-KRWDZBQOSA-N 498.656 5.437 0 40 JKAB Cc1ccc(-c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)cc1 44320951 IRLNOBJUCJFHQP-LJAQVGFWSA-N 477.560 6.196 0 40 JKAB CCCCOc1ccc2oc(C)c(C(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)c2c1 46086078 FQEXNDMJTPMCGE-UHFFFAOYSA-N 485.511 7.289 0 40 JKAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCN(c5cc(Cl)ccc5C)CC4)nc23)c1 48989996 VERKBUQROLJJES-UHFFFAOYSA-N 450.995 5.248 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642199 RDUMLUWFRBBEIN-SANMLTNESA-N 484.648 5.790 0 40 JKAB Cc1ccc(-c2noc(-c3nn(-c4ccc(Br)cc4)c(=O)c4ccccc34)n2)cc1C 64949941 NJSHQDIHGYIIDU-UHFFFAOYSA-N 473.330 5.482 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccccc3C(C)C)nc3ccsc3c2=O)cc1C 67690019 QGLVXTAALCWBKQ-UHFFFAOYSA-N 477.655 5.977 0 40 JKAB COC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 91302028 MZUBVPBNBBPHLG-UHFFFAOYSA-N 465.815 5.977 0 40 JKAB CC1(C)CC2=NC(Nc3nc4ccccc4o3)=N[C@@H](c3cccc(Br)c3)C2=C(O)C1 101101708 GULKAKQNXZVFBT-FQEVSTJZSA-N 465.351 6.186 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)CC(C)C)[C@@H](c4ccc(F)cc4)C3=C(O)C2)cc1 101439114 CSXQOSJXANIMDW-UGDMGKLASA-N 498.598 7.431 0 40 JKAB COc1cc(OC)c([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(C)=O)cc1OC 102703305 DTKDQENZJWCJQS-RUZDIDTESA-N 450.535 5.525 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)Nc1ccccc1C 106681082 ZLWRNICCGFZCRP-IWIPYMOSSA-N 488.565 5.258 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)cc1 106782337 UZWAZCJSKBHOIS-JWGURIENSA-N 467.631 6.411 0 40 JKAB Fc1ccc(NCc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1Cl 106983109 MZYDWYLKCLHKOU-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB COc1cc(C(=S)N2CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1 107611202 UXSUPQHIWDMYHA-UHFFFAOYSA-N 454.817 5.852 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1 222400719 YJSCQNQNWZNVRD-DJUAPZDMSA-N 489.997 5.036 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 222845644 LWBUPMCYQXRRGX-JOCHJYFZSA-N 497.488 5.567 0 40 JKAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc2c(c1)CCCC2 222966993 FUQOCEJTHUWJQW-QGZVFWFLSA-N 469.006 5.511 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 223126942 WMDBHTAUDQPWNL-GDLZYMKVSA-N 464.609 5.549 0 40 JKAB O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223209544 WKWCGSGSRSWPCE-SSEXGKCCSA-N 494.610 5.715 0 40 JKAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223244334 QZVVAAMJURMXKC-FGZHOGPDSA-N 475.445 5.573 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 223246311 DOILQUDLJRQMDU-UXHICEINSA-N 487.482 5.837 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223346162 JYDDUVRLTZKHAK-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 223401683 DMJGQGGXCCRFLZ-VWLOTQADSA-N 483.439 5.702 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 223712986 WCCYFQRWDYULCK-DQEYMECFSA-N 497.064 5.377 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2Cl)c1 223958057 NPXGOTOCPGDQEM-UHFFFAOYSA-N 463.386 5.075 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224016573 LYAFWOGETFFPAU-SANMLTNESA-N 466.666 5.649 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)ccc1NC(=O)C(C)C 224086665 ADYMVWJSRQMQJF-UIOOFZCWSA-N 487.673 6.078 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 224151046 DLXQXAJLZAPNGT-LJQANCHMSA-N 487.482 5.837 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)cc1 224199311 BCAKYVVOZZXUFL-JWQCQUIFSA-N 457.624 6.620 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1CSc1ccc(Cl)cc1 224351664 ZJGOUZWLTMBHNA-UHFFFAOYSA-N 488.052 7.484 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224387308 WLCKFSHDSVLFCE-SANMLTNESA-N 493.047 5.582 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224389481 FBJRYRVKZWYHOG-SFHVURJKSA-N 481.489 5.974 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1cccc(Cl)c1 224486160 XKMUKQPGQLURQT-UHFFFAOYSA-N 464.776 6.555 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1COc1ccc(Cl)c(C)c1 224549948 MQWWPQFYNJTXFD-KRWDZBQOSA-N 458.385 6.771 0 40 JKAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3C)cc2)c1C 224667315 FVYYPSFLKQUXCK-NSOVKSMOSA-N 482.653 6.798 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224783318 ZRGMVODZHBMQAH-MUUNZHRXSA-N 472.629 5.155 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)c(OC)c1 224797552 HJPMRTHYTQQJLC-SVBPBHIXSA-N 499.640 5.138 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224804222 LFPGAKHHGLWDQY-OAQYLSRUSA-N 463.021 5.806 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224811019 RURPPTRTABKCDK-LJAQVGFWSA-N 468.641 5.545 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)o1 224882863 RQNJUALVQUPYEK-DNQXCXABSA-N 496.419 6.840 0 40 JKAB COc1cccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224954537 KIPUROCUZWHAIV-KRWDZBQOSA-N 477.432 5.411 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225013039 YTLNCNAJDKENMV-IAGOWNOFSA-N 451.394 5.013 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225050708 YSBIXPNXHNSQPU-KAYWLYCHSA-N 467.642 5.655 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1 225104966 GAWXNKNGKUDDFS-QFIPXVFZSA-N 491.495 5.324 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 225127526 BXNOPXHPFWUCDZ-SFHVURJKSA-N 493.500 6.093 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 225178243 KGJBRNMMZMHNSQ-VWLOTQADSA-N 471.041 5.592 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 225290527 FATFCMQRHMLBTK-MUUNZHRXSA-N 488.697 6.034 0 40 JKAB S=C(NCCSCc1ccc(Cl)cc1)Nc1ccc(Br)c(Cl)c1 225303028 CWZSOLXOIZMDME-UHFFFAOYSA-N 450.254 5.976 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225327112 PBLJBCWIFKUANN-NRFANRHFSA-N 499.866 5.976 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)c(C)c1 225342297 OJFLAHPRHRTCIK-UHFFFAOYSA-N 457.448 5.698 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 225548899 BTBIDQPOMUFSRU-RUZDIDTESA-N 481.061 5.268 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1 225578735 GOYLXMNKBVGNPM-SXOMAYOGSA-N 482.609 5.651 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 225633162 ZOWOEAKEAAICNU-CVDCTZTESA-N 459.030 5.366 0 40 JKAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1 225642933 GHARDJJSDDDXSG-OAHLLOKOSA-N 451.394 5.100 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 225751281 AXHBCOMMZSAKGB-FDDCHVKYSA-N 477.070 5.304 0 40 JKAB Cc1nc(-c2cccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc5ccccc5c4)C3)c2)cs1 226089319 GWPVONSZCVUVFH-JOCHJYFZSA-N 491.638 5.311 0 40 JKAB CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]21C 257173861 ZMZSWQGXOQDHQU-VRGBDYRBSA-N 469.710 6.188 0 40 JKAB COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257204419 AUNJWCCHVFQAJX-IBGZPJMESA-N 454.954 5.021 0 40 JKAB C[C@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccc(Cl)cc3)ccc2O1 257209418 BQHKPZVZHPGYHC-MHZLTWQESA-N 481.951 5.533 0 40 JKAB O=C(Cc1ccccc1)N[C@@H](C[C@@H]1CCCCN1Cc1ccc(Cl)c(Cl)c1)c1ccccn1 257291665 QICCAYUAOKFJOQ-NVQXNPDNSA-N 482.455 6.233 0 40 JKAB Cc1ccc(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)c(OCc2ccc(Cl)cc2)c1 257292436 QLLVSZTWZGAQBB-UHFFFAOYSA-N 483.895 5.365 0 40 JKAB O=C(OCc1ccccc1)N1CC[C@H](O)[C@H]([C@H](Nc2cccc(F)c2)c2ccc(Cl)cc2)C1 257301055 RWUVYIGKTDVJLA-DSNGMDLFSA-N 468.956 5.652 0 40 JKAB CC(C(=O)N1CCOC[C@@H](Cc2cccc3ccncc23)C1)(c1ccccc1)c1ccccc1 257313568 UTFPUCZYMPCXEB-QHCPKHFHSA-N 450.582 5.259 0 40 JKAB Cc1nc2ccccn2c1CC(=O)N1CCC[C@]2(CO[C@@H](c3ccc(F)cc3)[C@H](C(C)C)C2)C1 257314143 UVMSMIXGEUDKDM-MXSCXNJPSA-N 463.597 5.367 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3ccnc(Cc4ccccc4)c3)C2)o1 257344356 ZWWLOKWGMNYHTG-DEOSSOPVSA-N 467.569 5.280 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NCc1ccccc1Cl 408530341 KJRKGGVCCJQUFE-UHFFFAOYSA-N 499.803 5.143 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)c(Cl)c1)c1ccc(Cl)cc1 408532390 UWGIICDBXYKKRB-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB Fc1ccc(COc2ccc(CNc3ccc(Br)c(Cl)c3)cc2Br)cc1 408555786 ILSUSLGKHKOVNF-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1NC(=O)c1ccc(Cl)cc1Cl 408559364 WQOFOXVLUBXHRU-UHFFFAOYSA-N 483.417 5.423 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408559403 WVLGHRYQNVKMKI-QHCPKHFHSA-N 486.593 5.672 0 40 JKAB CCCc1s/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)n(CC)c1-c1ccc(Br)cc1 408563249 UZKXMFFGELLBBD-PNHLSOANSA-N 487.507 6.595 0 40 JKAB Cc1c(Cl)cccc1NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(F)cc2)cc2cc(Cl)ccc21 408579758 OUKKYYRUNDHADK-UHFFFAOYSA-N 499.329 5.357 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3)c(Cl)c2)cc1 408584942 WXWDSLKSYXQFAM-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC2CCCCCCC2)cc1 408620308 NPUOZRHAECUTHP-UHFFFAOYSA-N 490.669 6.233 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1NC(=O)c1ccccc1 408621586 LOZWCAXDGVFTDS-UHFFFAOYSA-N 472.566 5.627 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c(C)c1 408625389 SKPCYJHPLVHXDC-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1C 408643083 FMFLZQUXCGXAOG-UYGSHGSRSA-N 499.394 5.048 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)c(Cl)c1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408650502 FTKFDUFRLIHWQD-CSKPTYFESA-N 489.185 6.091 0 40 JKAB CCCCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1OC 408816409 YNOVBMOJDBLURX-YDWSRCQLSA-N 479.666 6.928 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@@H](c1ccc(OC(=O)c3ccccc3)cc1)N2 408993471 DGCCEPFIMKLMNZ-FPNNDXFKSA-N 461.517 6.075 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1C 409004885 YERCYGUADLVUSK-QFIPXVFZSA-N 451.364 5.046 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OCc1ccc(Cl)cc1 409005236 SSHBYKBCTSCFDN-MTJSOVHGSA-N 498.362 6.324 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1ccccc1F 409024122 WOKATEJWHOORJW-KEBDBYFISA-N 494.382 6.011 0 40 JKAB O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccc(Cl)cc1 409025356 PRVAWZLKLOLLTQ-UHFFFAOYSA-N 491.805 5.248 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 409107766 QJEQZBGTESPACC-UHFFFAOYSA-N 456.615 5.768 0 40 JKAB Cc1ccc(C)c(NCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)c1 409110959 AKOJLKNPOVFNJH-UHFFFAOYSA-N 455.212 8.108 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)c(C)c1 409112690 FXMJQSQSCUHKDW-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(Cc3ccc(Cl)c(Cl)c3)c12 409124198 AFVOOKMKSJTELL-JJFYIABZSA-N 487.452 7.251 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1)c1ccccc1 409124227 AOOMGAZFHDDBBC-QRUUQNQBSA-N 480.995 7.010 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc21)NC1CCCC1 409126664 MGBCQTINYZCMEJ-UQQQWYQISA-N 487.625 5.369 0 40 JKAB O=C1S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)N1c1cccc(Cl)c1 409140843 GESDBCNCKZCWCD-KSEXSDGBSA-N 497.378 7.376 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)c2ccccc12 409157032 OUFYCYJTWKCYSC-CIAFOILYSA-N 464.568 5.245 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409175705 AOHPOKSYSZGYBH-LNLJWIGCSA-N 496.960 7.908 0 40 JKAB Fc1ccccc1COc1c(Br)cc(Br)cc1CNc1ccc(Cl)cc1 409179396 MKVMCQNWXMSEQU-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB Clc1ccc(NCc2c(OCc3ccc(Br)cc3)ccc3ccccc23)cc1Cl 409197276 AKIOCOGUFJMPCA-UHFFFAOYSA-N 487.224 8.100 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1 409334365 XHXOTTXLKIMEFJ-UHFFFAOYSA-N 452.363 5.810 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1cc2cccc(OC)c2o1 409351553 UFLCVRQGHHBORQ-UHFFFAOYSA-N 494.573 5.016 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O 409353285 IOBCIIMPGOLPII-LZYBPNLTSA-N 465.756 5.086 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 409411511 IEAZERXASDQNSZ-UHFFFAOYSA-N 450.347 5.747 0 40 JKAB C/C(=C\CC[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C)C(=O)O 1534691096 SNZQBBATMLGADX-KEXQJRECSA-N 468.678 6.499 0 40 JKAB CCOc1ccccc1-c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(F)c4)o3)C2)n[nH]1 2037845669 GADYNQJOXGTALH-LJQANCHMSA-N 474.536 5.213 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)C[C@H]3CCCCO3)Cc3ccccc31)N2CCC(C)C 2037942990 WXGRKEXBJHBRRU-KWXIBIRDSA-N 497.724 5.390 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCc3cccc(OC)c3)cc2Cc2cccc(c2)C1 2037949503 MCZGMOHWYWNTAC-UHFFFAOYSA-N 486.656 5.991 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 868937 QXARRXNDPDAETP-UHFFFAOYSA-N 477.369 5.963 0 40 JKAB CCOc1ccc(NC(=O)c2sc(NC(=O)c3ccc(Cl)cc3)c(C(=O)OC)c2C)cc1 872017 JBUMYKUCQBQDNR-UHFFFAOYSA-N 472.950 5.400 0 40 JKAB Cc1cc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2cc1C 1222685 IUWQGIZLYODZRL-UHFFFAOYSA-N 478.614 5.427 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccccc1)c1ccccc1 1331789 IHABKMHFDBKPFI-MUUNZHRXSA-N 484.621 5.386 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(Cc1ccccc1)C(=O)Cc1cccs1 1336061 AAZDCIYUPZFEHG-SANMLTNESA-N 464.606 5.649 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2Br)C1 1347123 PLCZQQXUTKPSJF-IBGZPJMESA-N 499.430 5.156 0 40 JKAB Cc1sc(NC(=O)c2ccccn2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1 1354598 ZRQPLDXOSHRCAD-UHFFFAOYSA-N 458.518 5.108 0 40 JKAB O=C(COc1c(Cl)cc(Cl)c2ccccc12)NC1c2ccccc2Oc2ccccc21 1593456 GARDXJUYWPJGOY-UHFFFAOYSA-N 450.321 6.537 0 40 JKAB O=C(O)[C@@H](Nc1ccc(Oc2ccc(N[C@@H](C(=O)O)c3ccccc3)cc2)cc1)c1ccccc1 1735579 FCFCTWPTIVYEBK-WMPKNSHKSA-N 468.509 5.955 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](CC)NC(=O)OCc3ccccc3)ccc12 2149899 XPHTXKHHJUFPPO-OAQYLSRUSA-N 451.519 5.054 0 40 JKAB biogenic O=C1c2ccccc2N[C@@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)N1c1ccccc1 2177265 WCRBLJYISXLFNN-AREMUKBSSA-N 475.375 7.344 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21 2211121 VNWFESGOAAJZPI-SANMLTNESA-N 470.536 6.569 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SC/C=C/c4ccccc4)n12)CC(C)(C)OC3 2211689 ZTJIUQOIZAJXHL-JXMROGBWSA-N 454.646 5.718 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1sc2ccccc2c1Cl 2315993 KENLFNOFSIJIEC-UHFFFAOYSA-N 460.986 8.047 0 40 JKAB O=C(NC[C@H]1CCCO1)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1 2319341 UGXFAXISNDFUDR-NBOCOGBRSA-N 485.367 5.320 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1 2324221 ILGHCGVYPJGHCT-UHFFFAOYSA-N 485.034 5.621 0 40 JKAB COc1ccccc1[C@@H]1c2c(oc3ccc(C)cc3c2=O)C(=O)N1c1nc2ccc(F)cc2s1 2325609 KVUVAWVIHJFEKQ-JOCHJYFZSA-N 472.497 5.609 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 2358652 XILHCHOZIDNTTQ-QHCPKHFHSA-N 468.534 5.860 0 40 JKAB O=C(CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CCCC3)Nc1cccc2ccccc12 2383641 OIAWNFPYZUBYII-UHFFFAOYSA-N 492.604 5.544 0 40 JKAB aggregator O=C(CSc1nc2nc3c(cc2c(=O)n1-c1cccc(Cl)c1)CCCC3)Nc1ccccc1 2395069 FLHMKYHCSYWZDR-UHFFFAOYSA-N 476.989 5.044 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccccc2)cc1 2406997 BDSNIOZGIWBDDK-QHCPKHFHSA-N 490.353 5.352 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 2411649 WWAQQCWJAKODCQ-SFHVURJKSA-N 483.343 5.161 0 40 JKAB Cc1ccc(COc2ccc(-c3nc(N)nc(C(F)(F)F)c3-c3ccc(Cl)cc3)c(O)c2)cc1 2439738 YJGKJMVYEFQDQQ-UHFFFAOYSA-N 485.893 6.658 0 40 JKAB biogenic Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3c([nH]c4ccccc43)c2=O)c1 2720704 KJIHBERDTVMYBK-UHFFFAOYSA-N 490.535 5.493 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)cc1 2753150 VYBLCTMDQHLZGB-UHFFFAOYSA-N 452.554 6.728 0 40 JKAB O=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)Nc1ccc(Nc2ccc(Cl)nn2)cc1 2782088 UVFBEGCQUYZVLD-UHFFFAOYSA-N 485.297 5.649 0 40 JKAB CCCCOc1ccc([C@H](CC(=O)c2ccc(C)cc2)Nc2ccc(Br)cc2)cc1 2843382 ZRVYLUPSFXDZBT-VWLOTQADSA-N 466.419 7.363 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 3012888 ZKIKCANHBKTUFA-UKRRQHHQSA-N 478.780 6.061 0 40 JKAB Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(C(C)(C)C)cc2)cc1 3108306 WWVJJIYQPQXYSD-UHFFFAOYSA-N 468.597 6.016 0 40 JKAB O=C(Nc1ccc(CSc2cccc(C(F)(F)F)c2)cc1)c1cccc(C(F)(F)F)c1 3117035 QPZIOYLOUHMODI-UHFFFAOYSA-N 455.423 7.269 0 40 JKAB COc1cnc(SCc2ccc(Cl)cc2Cl)nc1Oc1cc(Cl)cc(Cl)c1 3133176 IGRSXDYYQUWMIO-UHFFFAOYSA-N 462.185 7.183 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)cc1 3228406 CCPIYWHLWAESMA-UHFFFAOYSA-N 491.598 5.763 0 40 JKAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCCCc2ccccc2)c(C)c1 3287032 ZCVMMZHGSSGUHS-UHFFFAOYSA-N 463.650 7.353 0 40 JKAB CCc1ccc2c(COC(=O)c3cccc(NS(=O)(=O)/C=C/c4ccccc4)c3)cc(=O)oc2c1 3330465 VEUZYUUBYVPHBR-BUHFOSPRSA-N 489.549 5.125 0 40 JKAB O=C(COC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)c3ccccc3)s2)s1)c1ccccc1 3390026 DMPYUJXEVISNRO-UHFFFAOYSA-N 490.558 5.556 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)Nc3ccc(F)c(F)c3)[C@H]2c2cccs2)cc1 3421232 IVJKYYAAKFGXQB-UUOWRZLLSA-N 484.524 5.001 0 40 JKAB Cc1cccc(-n2c(S[C@H](C)C(=O)Nc3ccc(F)c(F)c3F)nc3ccccc3c2=O)c1C 3445592 RBNNHHFSADXPKB-OAHLLOKOSA-N 483.515 5.539 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(F)cc1 4124277 XZYFVNJYAXNICQ-OHQAAIJDSA-N 459.539 5.115 0 40 JKAB COc1ccc(/C=C/c2nc3ccccc3nc2/C=C/c2ccc(OC)c(OC)c2)cc1OC 5023651 MHPVIYRBVXAEQU-UTLPMFLDSA-N 454.526 6.005 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 6147236 STORRHQDFOCLSB-UHFFFAOYSA-N 466.609 5.952 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1cc(Br)ccc1Br 8387065 JVZMLLRPSKYLDV-HXUWFJFHSA-N 474.148 5.993 0 40 JKAB O=C(c1ccc(Br)cc1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 8431567 MOHXOZGGMPXPHZ-LTXCWQKFSA-N 471.398 6.886 0 40 JKAB CCOc1cc(C(=O)NCCc2csc(-c3ccc(C)cc3)n2)cc(OCC)c1OCC 8601123 JXESRMPCJYEGRK-UHFFFAOYSA-N 454.592 5.287 0 40 JKAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(C)c(Cl)cc1OC 8605274 JSKMAZARQKNGOU-UHFFFAOYSA-N 465.980 5.281 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2N2CCCC2)n1Cc1ccccc1 8726017 ZJURHZJQOGKHKR-UHFFFAOYSA-N 473.602 5.226 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)c1 8835191 RUWODCWVCJWDKL-UHFFFAOYSA-N 489.597 6.123 0 40 JKAB FC(F)(F)c1nn(-c2ccccc2)c(-c2ccccc2)c1OCc1ccc(Cl)cc1Cl 8855267 OYJHYXHORVHNLW-UHFFFAOYSA-N 463.286 7.444 0 40 JKAB O=C(NC1CCCCC1)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1 8858209 SMFPPWWHMQLJEW-QJOMJCCJSA-N 482.502 6.185 0 40 JKAB CCOc1c(Cl)cc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1Cl 8869818 FTGWPNJWMMPMKE-IBGZPJMESA-N 498.472 5.519 0 40 JKAB CCC(C)(C)[C@H]1CCc2oc3cc(C)c(NS(=O)(=O)c4cccc5cccnc45)cc3c2C1 8870420 PPOSJIFTJHNCCX-IBGZPJMESA-N 462.615 6.631 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@H]3C)cc2)cc1Br 8898450 PXBSISVOTARFPX-OAHLLOKOSA-N 476.440 5.353 0 40 JKAB Brc1ccc2o/c(=N\c3nccs3)c(-c3nc(-c4ccccc4)cs3)cc2c1 8915867 VLQDNPIHUQOMPC-PLRJNAJWSA-N 466.385 6.675 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nccs2)cc1 8916460 YDTNHHYGLOGGQN-HXUWFJFHSA-N 450.491 5.317 0 40 JKAB Oc1cc(OCc2ccc(F)cc2Cl)ccc1-c1n[nH]cc1-c1ccc(Br)cc1 9160478 JJBMVMMNRZEQSW-UHFFFAOYSA-N 473.729 6.583 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc(Br)c1O 9233390 AYUJSHWTMLHFNE-FRKPEAEDSA-N 486.746 5.582 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cc2cc(Br)ccc2o1 9303182 YJVDZWQMLUTKQO-UHFFFAOYSA-N 455.264 5.302 0 40 JKAB COCCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1c[nH]c2ccccc12 9382323 DKLKTKMRCQXREK-UHFFFAOYSA-N 476.389 5.110 0 40 JKAB Cc1cc(C)c2c(CC(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)coc2c1 9430886 RELAFLVQAYDOCZ-UHFFFAOYSA-N 472.928 6.883 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)nc2-c2ccc(C)cc2)cc1 9442710 JBTRKSTYQHNNPO-UHFFFAOYSA-N 470.554 5.282 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)NCCc2ccccc2)nn1 9578173 GIKYCQZUHNTTBU-UHFFFAOYSA-N 464.591 5.166 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)Nc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)nc3c2)c1 10120259 REOQWLMQVSXVQU-INIZCTEOSA-N 476.529 5.950 0 40 JKAB CC(=O)N1c2ccccc2[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C 10153235 ZIFQDFPBHYWHJS-OSPHWJPCSA-N 454.979 5.422 0 40 JKAB CN(C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccccc1 10285394 NVQFDDPBAKQNMU-UHFFFAOYSA-N 482.911 5.217 0 40 JKAB O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)C1CCN(C(=O)c2cccs2)CC1 10695375 QLRVRMSEXSDZRX-JOCHJYFZSA-N 457.599 5.030 0 40 JKAB O=C(COc1ccc(-c2ccccc2)cc1Br)Nc1ccccc1C(=O)N1CCCC1 12138013 MPEYAUSQOQEHHN-UHFFFAOYSA-N 479.374 5.370 0 40 JKAB COc1ccccc1NC(=O)c1nnn(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)c1C 12274488 RECRMWQXAIOFMK-UHFFFAOYSA-N 459.893 5.298 0 40 JKAB Cc1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCc2ccc(S(N)(=O)=O)cc2)cc1C 12462271 GKIYDNXGXKEYBU-FVDSYPCUSA-N 481.618 5.095 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1 12494045 DYLNNRFYSXAPLV-LJQANCHMSA-N 458.587 5.435 0 40 JKAB CCn1c(=O)n(CCC(=O)Nc2nc(C)c(-c3nc4ccccc4n3C(F)F)s2)c2ccccc21 12506873 LXMOJTCBWSTCKS-UHFFFAOYSA-N 496.543 5.028 0 40 JKAB COc1cc(-c2cc(C(=O)N(C)Cc3ccccc3Cl)c3ccccc3n2)cc(OC)c1OC 12549111 WIPOKBGILOWYAV-UHFFFAOYSA-N 476.960 5.853 0 40 JKAB CC(C)(C)P(=NC(=S)Nc1ccc(F)c(F)c1F)(N1CCCCCC1)N1CCCCCC1 12558603 YCVQTPBOFBPCCZ-UHFFFAOYSA-N 488.604 7.382 0 40 JKAB Cc1nn(-c2ccccc2)c(N)c1C(c1cccc(Cl)c1)c1c(C)nn(-c2ccccc2)c1N 12570755 YOFJJWLZTNIRRJ-UHFFFAOYSA-N 468.992 5.673 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 12595330 NDAKPZUJIFSTFA-INIZCTEOSA-N 485.629 5.066 0 40 JKAB O=C1CCCN1c1ccc(NCc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)cc1 12739637 VXQBGHCOODDELG-UHFFFAOYSA-N 450.951 5.044 0 40 JKAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1csc(-c2ccc(Cl)cc2)n1 12770439 DWQUICXEMHEXOF-UHFFFAOYSA-N 469.872 5.073 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)NC(c1ccccc1)c1ccccc1 12795526 ZISGITHNCNSTJS-UHFFFAOYSA-N 491.620 5.386 0 40 JKAB CC[C@H](NCc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)[nH]1)c1ccc(Br)cc1 12796570 GWHHJTAIJCDNHE-IBGZPJMESA-N 482.447 6.272 0 40 JKAB COc1ccccc1[C@H]1c2sc(=O)n(Cc3ccccc3)c2SC[C@H]1C(=O)Nc1ccccc1 12861573 NYWFGVJGKXXAOX-FYYLOGMGSA-N 488.634 5.459 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)c1 13145756 UKOVGVNBGDVTJP-GOSISDBHSA-N 474.561 5.454 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccccc1F 13498248 LYDFQPMJWCHQIC-VWLOTQADSA-N 450.579 5.571 0 40 JKAB CCOc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13498381 DCXXHOJWGYMKHU-AREMUKBSSA-N 462.615 5.523 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 13499349 UBTHKSGSTJWGMU-RUZDIDTESA-N 478.641 5.314 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499546 LDZYBYREBWYIAH-VWLOTQADSA-N 472.637 5.430 0 40 JKAB Cc1occc1C(=O)N(c1ccc(F)cc1)[C@H](C(=O)NCc1ccc(F)cc1)c1ccc(F)cc1 13503538 FYZDMZVDKLUERH-VWLOTQADSA-N 478.470 5.710 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccccc2F)N(C(=O)Cc2cccs2)c2ccccc2)cc1 13505968 PRLFFDPFGDACPZ-MHZLTWQESA-N 488.584 5.529 0 40 JKAB CCc1ccc2nc(Cl)c(CN(Cc3cc(OC)c(OC)c(OC)c3)C(=O)C3CC3)cc2c1 13562002 LXRYUMGSRLOWTP-UHFFFAOYSA-N 468.981 5.415 0 40 JKAB COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1OC 13777129 ULABSGKNSQAIOJ-PISWEHOVSA-N 493.431 5.317 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 13785473 IPJCHLHPQMFQBX-PXJZQJOASA-N 475.032 7.850 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCc1ccc(Cl)cc1 13940143 VMXISAGGKHHDJJ-HZHRSRAPSA-N 475.972 6.570 0 40 JKAB CC(C)[C@H](NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc2c(c1)OCCCO2 14129218 RGAQARKYDYRPQD-DEOSSOPVSA-N 496.608 5.186 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)c1C 14153727 SXNRQAQRLGOMMC-UHFFFAOYSA-N 450.894 5.288 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)c(Cl)c1 14269104 IEVUHJBPUBHAPO-UHFFFAOYSA-N 463.946 5.774 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 14272642 LWODRDSQCIELBF-UHFFFAOYSA-N 465.695 6.855 0 40 JKAB O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)c1ccc(Cl)s1 14360112 CJQFOVCSBCJSTQ-UHFFFAOYSA-N 466.937 6.793 0 40 JKAB O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 14643589 ZVVQHBUIAUETGM-UHFFFAOYSA-N 483.565 5.906 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](Sc1ncnc2c1cnn2-c1ccc(F)cc1)c1ccccc1 14803903 CYYJFBKIXAJTKR-XMMPIXPASA-N 499.571 5.825 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c1 16284513 ZXBKQCQLFQMSTR-UHFFFAOYSA-N 497.580 5.026 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(SCc4ccccc4C)ncnc32)cc1Cl 16758064 JQZJTFWOAMJLIU-UHFFFAOYSA-N 456.014 7.650 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c1 16789089 IQMQCTRBRYIQNE-UHFFFAOYSA-N 456.615 6.271 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC 16806133 QNIKKXDTUHODRQ-VWLOTQADSA-N 470.525 5.270 0 40 JKAB CCN1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1 16837206 PNUBDVUGVNIWGA-UHFFFAOYSA-N 484.046 6.074 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 19857352 RAXFIWGEBVEJIT-JCOHCIRGSA-N 492.685 5.335 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)COc1ccc(C(C)(C)C)cc1Br)c1ccccc1 20106470 BXNGQTHXGZIYQI-VWLOTQADSA-N 466.419 6.340 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccccc3F)c(Cl)c2)cc1 20452952 YXWHBSBWHXQEDL-UHFFFAOYSA-N 493.025 5.252 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1 20458439 KRNUJCAELDHKCB-NRFANRHFSA-N 462.428 6.038 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4ccccc4c3)c(Cl)c2)cc1 20460780 UTYCEXZAMKMZGW-UHFFFAOYSA-N 450.947 5.855 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)cc1 20461515 LTWYWAODRITMDB-FQEVSTJZSA-N 482.602 5.136 0 40 JKAB Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 20491157 MDVSJAVQDUAZJE-BJKOFHAPSA-N 486.572 5.312 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)COc4c(C)cc(C)cc4Cl)cc3n2)cc1Cl 20610895 ZHRLYHZDKAYIHS-UHFFFAOYSA-N 471.344 5.370 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2Cl)n2c(nc3ccccc32)N1 20797511 WXKXJHGMCFAPIW-QFIPXVFZSA-N 483.786 6.924 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1Cl 21124190 BIHLLFKVWYBHFE-UHFFFAOYSA-N 498.838 5.602 0 40 JKAB CC(C)n1cnc2nc(CSc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)cc(=O)n21 21525761 SOPLDBBXIQSIMW-UHFFFAOYSA-N 487.507 5.035 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)nc2c1 21595907 HPTKHNKYMHRBQJ-RVDMUPIBSA-N 482.967 8.184 0 40 JKAB Cc1nc(Nc2ccc(F)cc2)sc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22245976 QLQZEOHRZDLBEY-UHFFFAOYSA-N 486.616 5.882 0 40 JKAB Cc1cccc(-c2nn(-c3nc(-c4ccc(Cl)cc4)cs3)c(-c3cccc(C)c3)c2C)c1 22562317 QRIAUGCDEAHXKB-UHFFFAOYSA-N 456.014 7.908 0 40 JKAB COc1ccc(-c2nc(CSc3nnc4ccc(C(F)(F)F)cn34)cs2)cc1OC 24144177 MDUZGBOGIRDPFH-UHFFFAOYSA-N 452.483 5.181 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(COc2ccccc2C(=O)Nc2ccccc2)o1 31678920 JCABKJULCHCKEL-UHFFFAOYSA-N 452.470 5.531 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4cc(Br)ccc4Cl)ccc3o2)cc1C 32116577 OAYZIOXKMXWEHK-UHFFFAOYSA-N 455.739 6.780 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3o2)cc1C 32116721 JMCYACALWZYGMT-UHFFFAOYSA-N 451.551 6.392 0 40 JKAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)c12 32870617 VBEQONYVKVDCBD-NRFANRHFSA-N 459.477 5.086 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)N(CCc3ccccc3)Cc3ccccc3)o2)c1 36187378 OHJHQZIYHJOFBJ-UHFFFAOYSA-N 473.598 5.321 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)C1CCN(Cc2c(F)cccc2Cl)CC1 39755609 NYUSIFBRDAVINP-UHFFFAOYSA-N 469.025 6.622 0 40 JKAB CCn1c(Sc2ncnc3scc(-c4ccc(Cl)cc4)c23)nnc1-c1ccncc1 40020222 GOBQCXYALQVUDJ-UHFFFAOYSA-N 450.980 5.836 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccc(C)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 46059063 LKFAONQKVCFMAD-UHFFFAOYSA-N 464.612 5.986 0 40 JKAB CCCCOc1ccc2oc(C)c(C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)c2c1 46086498 QZFZVQFKLKVGAA-UHFFFAOYSA-N 456.567 7.449 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(Cc5ccccc5)CC4)ncnc32)cc1Cl 54387957 IHQAQQOHRBUVKD-UHFFFAOYSA-N 494.042 6.372 0 40 JKAB COc1ccc(Br)cc1CN(C)Cc1csc(-c2ccc(OC)c(OC)c2)n1 57293402 KURNTQAFELVZLK-UHFFFAOYSA-N 463.397 5.230 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)cc1 57522910 OZHLBMMLBLERTD-UHFFFAOYSA-N 472.614 5.800 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@H]1c1ccc(OCc2ccc(F)cc2)cc1 59227922 SOTDPKUDXLECFO-DEOSSOPVSA-N 490.922 5.249 0 40 JKAB c1ccc(-c2ccc(N3Cc4cc5c(cc4C3)CN(c3ccc(-c4ccccc4)cc3)C5)cc2)cc1 59475363 LZQHVDBXVYMMJA-UHFFFAOYSA-N 464.612 8.061 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3Cl)oc2c1 59477560 COFUACZAVKLGOI-GXDHUFHOSA-N 454.913 7.369 0 40 JKAB O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1 59488295 SCZFIQYPFKEDQY-NDENLUEZSA-N 474.321 5.106 0 40 JKAB c1ccc(Cc2nc(CN(CCn3cccn3)Cc3csc(Cc4ccccc4)n3)cs2)cc1 70038653 KNCMUOKYOKNVAS-UHFFFAOYSA-N 485.682 5.680 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1-c1cc(OC)c(OC)cc1C2 95474441 HHXBGUQNVRGQGJ-UHFFFAOYSA-N 459.470 5.044 0 40 JKAB ClC1(Cl)[C@@H]2C(c3ccccc3)[C@H]3C(Cl)(Cl)[C@]3(c3ccccc3)O[C@]21c1ccccc1 100563847 ARIVSUNOHKGQHS-SSGKUCQKSA-N 476.230 7.199 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4Cl)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 100982537 AOEOMIYDIBLDOG-TUJIQRHUSA-N 497.978 5.781 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)cc2)cc1 102097007 CZWLFBTUHJVFNG-LGPLSSKUSA-N 481.548 5.108 0 40 JKAB Cc1ccc(-n2nc(C)c([C@H](c3cccc(O)c3)c3c(C)[nH]n(-c4ccc(C)cc4)c3=O)c2O)cc1 102835935 MSEGNVWBYBIFCF-HHHXNRCGSA-N 480.568 5.176 0 40 JKAB CCc1cccc(C)c1N/C=C1/C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 102957633 YKMAFBOBISHWQN-PXLXIMEGSA-N 450.460 6.216 0 40 JKAB O=C1/C(=C/Nc2ccc(SC(F)F)cc2)c2ccccc2C(=O)N1c1ccc(Cl)cn1 103005444 OFKMHQFQZRAGGX-LDADJPATSA-N 457.889 5.690 0 40 JKAB CCOc1ccc(NC(=O)C(=O)[C@H](C(=O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)cc1 103014498 QTEXSGJHQLZBJL-LBNVMWSVSA-N 493.515 5.157 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1F 106780959 HYYCWGBDOYQZOE-XYGWBWBKSA-N 493.556 5.837 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(Cl)cc1 107030695 ZESOCWFNDYSIQC-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)C(c1ccccc1)c1ccccc1 138539925 DRMUDPGMZKMWAH-UHFFFAOYSA-N 472.766 5.725 0 40 JKAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3cccc(C(=O)N4CCCCCC4)c3)c2c1 139033799 XBSLVBCBRIJTKG-UHFFFAOYSA-N 463.581 6.479 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2)cc1 165206538 CVGYDUJBRDVYGJ-UHFFFAOYSA-N 452.304 5.050 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1Cl 214125338 BLXBCYIEINKVDR-LPYMAVHISA-N 470.377 6.809 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2C)c1 222560547 IQPKHTWPPMSTAI-UHFFFAOYSA-N 462.493 5.053 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222654992 GVHSAMWUIDZBFJ-MUUNZHRXSA-N 491.075 5.993 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 222862605 XHTIZSBTOIQLGV-CQSZACIVSA-N 455.813 5.521 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223027251 VTCIDKCWMNEPRX-HHHXNRCGSA-N 492.641 5.037 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccccc1 223398113 SFUPJBAAHVICIR-WUFINQPMSA-N 460.606 6.198 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223415715 HVVXYIQJVRURHS-IBGZPJMESA-N 477.476 6.383 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)(C)C 223451504 JATBHGCRPUKQTL-AREMUKBSSA-N 490.619 5.278 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223773366 KRZGEPBPYWZEKR-IZZNHLLZSA-N 454.599 5.675 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 223942381 LSXJSPDNFPOWMO-OAQYLSRUSA-N 485.839 5.749 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 223943802 UROZFJHSTAGFDB-NRFANRHFSA-N 469.840 5.913 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224210044 GIXXUZXEJIQFKU-KRWDZBQOSA-N 467.462 5.665 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n(-c2ccccc2)c1C 224416975 ASFXDHBUTJIJIZ-IZZNHLLZSA-N 456.590 6.114 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F 224458465 ZTGSTLSHQAJAAI-RUZDIDTESA-N 464.556 5.062 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224507202 WKQXRDIVQSKACK-SANMLTNESA-N 497.466 6.459 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 224618042 KTNVINFGTDWUGF-GOTSBHOMSA-N 482.392 6.531 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1cccc2ccccc12 224631397 RMTDEQRXDRTBHU-UHFFFAOYSA-N 466.364 7.377 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224674773 RQBWWAALZMNDRO-SFHVURJKSA-N 493.500 6.093 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 224815282 NUJCXXFNYVBPBO-OAHLLOKOSA-N 471.425 5.309 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)c(OC)c1 224818871 PFFKUADOXKXFIC-DQEYMECFSA-N 492.000 6.189 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224820264 URGDXBDLLZTMIU-HXUWFJFHSA-N 456.627 5.234 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)ccc1Br 224920643 XMRLXKOXQXWFDA-NHCUHLMSSA-N 455.425 5.712 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(N4CCCC4)cc3)c2)cc1 224923426 VZBAVUOWUHLHNA-UHFFFAOYSA-N 469.994 5.302 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224946504 CEMFCUVOSNXQRY-MHZLTWQESA-N 460.593 5.231 0 40 JKAB Cc1ccc2[nH]c(-c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)c4ccccc4)cc3)nc2c1 225264329 BHZKRCLAAIZALV-UHFFFAOYSA-N 465.940 6.675 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(OC2CCCC2)cc1 225366458 FAQOTMGDRNVOLV-MSLLRLGPSA-N 488.657 5.561 0 40 JKAB CCCCCn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccccc2c1=O 225530937 LZYCOTVETUHHJE-UHFFFAOYSA-N 474.508 5.948 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)c1 225636502 QWDZSEUVCTVASC-NSOVKSMOSA-N 496.636 5.960 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 225677586 OFMSIGOBVOFLKX-MRXNPFEDSA-N 485.452 5.555 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1cccc(OCc2ccccc2Cl)c1 225778678 AGZMHXDSWVQFJA-UHFFFAOYSA-N 462.977 6.188 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2Cl)c1C 225812931 VXFAKLPORZDXAM-UHFFFAOYSA-N 496.938 5.706 0 40 JKAB C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)n2)C1 225987028 QKDXUEBZHYOQLF-KRWDZBQOSA-N 492.520 6.208 0 40 JKAB Nc1nnc(CCc2cc(Cl)c(OCc3ccc(F)cc3Cl)c(Br)c2)o1 226342503 QAHIDYDFSMMTHU-UHFFFAOYSA-N 461.118 5.224 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C[C@@H](c5ccccc5)[C@H]4C3)cc2)cc1 226395901 KYYXOERTNPUFPG-HAARDXOJSA-N 450.538 5.177 0 40 JKAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)c2ccccc2Nc2ccccc2)c1 257206005 BBLMCMWTVQOFOD-VWLOTQADSA-N 465.557 5.455 0 40 JKAB O=C(N1CCC[C@H](Cc2cnc3ccccc3c2)CC1)C1(Cc2ccccc2F)CCOCC1 257241872 HZZMGXVGFBQNCL-QFIPXVFZSA-N 460.593 5.585 0 40 JKAB O=C1CCCN1Cc1cccc(C(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)c1 257285162 PFXHUYDTYMELBC-QHCPKHFHSA-N 496.533 5.585 0 40 JKAB O=C(O)COc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(CCc2ccccc2)n1 257287262 PPEKPHKAKSEOBN-UHFFFAOYSA-N 490.943 5.204 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 257293634 QQLYPVJAVASNIA-GDLZYMKVSA-N 492.015 5.365 0 40 JKAB Cc1c(C(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(Cl)c3)o2)sc2ncnc(O)c12 257313685 UTQMEZQRYWSYKO-QGZVFWFLSA-N 468.966 5.305 0 40 JKAB CCOc1cc(COc2c(Br)cc(C=O)cc2OC)ccc1OCc1ccccc1 408539261 GKVMZFGCBYOIDN-UHFFFAOYSA-N 471.347 5.827 0 40 JKAB CCOc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccccc1 408559835 ZIGQZPKVGBJMMJ-UHFFFAOYSA-N 479.385 5.123 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1NC(=O)c1cccc(Cl)c1 408560057 ZVXGEKCSIRTMSJ-UHFFFAOYSA-N 472.994 5.915 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)Cc2ccccc2)c(C)c1 408610149 OAOGBFTWLQVBIK-UHFFFAOYSA-N 456.652 5.032 0 40 JKAB COc1cccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(=O)(=O)c2ccccc2)c1 408630439 UQPOGXCWOOYFNX-UHFFFAOYSA-N 488.565 5.322 0 40 JKAB COc1ccc(NC(=O)c2ccccc2N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c(OC)c1 408673227 QKXWIVULLABZFB-UHFFFAOYSA-N 471.296 5.064 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2ccc(C)cc2C)c1 408695855 UBKGGDBIEWTEKF-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1 408699045 RBPFKOFWHLAWHJ-UHFFFAOYSA-N 478.166 6.800 0 40 JKAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccc(F)cc2)c1C 408699202 VKXDCODPISJAAU-UHFFFAOYSA-N 463.896 5.383 0 40 JKAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)oc12 408701821 GJPHFHJAFJACPZ-UHFFFAOYSA-N 456.907 5.148 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2s1 408750894 TUWOAHSWSRERFW-QZTJIDSGSA-N 497.642 5.473 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc(C(=O)O)c2)N[C@H]1c1c(OC)ccc2ccccc12 408869624 SMWBUHIDLINXTE-XMMPIXPASA-N 490.581 5.317 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccc(C(=O)O)cc1 409091218 RRPDMVSXNUACJY-GRSHGNNSSA-N 469.415 5.484 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1c1cccc(Cl)c1 409098669 JFYBCNNCYVLZID-CIAFOILYSA-N 483.749 5.779 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccc(Cl)cc2)cc1 409106267 QRXAGKPYYHXZRT-UHFFFAOYSA-N 477.033 6.498 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1Br 409124631 BAOAKGMBBSLUPR-WASCAKKMSA-N 474.420 6.296 0 40 JKAB COc1c(Cl)cc(Br)cc1C[C@H]1SC(=O)N(c2ccc(Cl)cc2)C1=O 409146896 VLEUNBXOKZMDLT-CQSZACIVSA-N 461.164 5.576 0 40 JKAB COc1ccc(-c2s/c(=N\C(=O)c3cc(Cl)ccc3OC)n(C)c2-c2ccc(OC)cc2)cc1 409197459 FVCGUPAZWYTKED-SGEDCAFJSA-N 495.000 5.841 0 40 JKAB Cc1ccc(-c2sc(NC(=O)CCC(=O)c3ccc(F)cc3)nc2-c2ccccc2)cc1C 409206364 NLKVVEIYVCSHFO-UHFFFAOYSA-N 458.558 6.835 0 40 JKAB COc1cccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c1OCc1ccc(Cl)cc1Cl 409206408 JGYUKDJNHXRCRM-CIAFOILYSA-N 483.351 5.674 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1ccc(F)c(Cl)c1 409227358 XYYZHMNRIVNMIZ-RZNTYIFUSA-N 475.712 5.167 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 409241595 KCHQIHOBPBRPQU-XDHOZWIPSA-N 474.966 5.121 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)c(OCC)c1 409364703 YCYKNOXJOLNPKF-OEAKJJBVSA-N 476.554 5.312 0 40 JKAB CCCOc1ccccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c(C(C)C)c1 585266667 KEFCABBPABNVAW-UHFFFAOYSA-N 472.006 6.038 0 40 JKAB CCc1nccn1CCOc1cccc(CN2CCC[C@@](O)(COc3cc(C)ccc3Cl)CC2)c1 585273435 OIDBFNADRPJAPC-NDEPHWFRSA-N 498.067 5.282 0 40 JKAB Cc1ccccc1-c1cc(C(=O)NCc2ncc(-c3ccccc3)o2)c2cnn(C(C)C)c2n1 613639513 KBALRSNORPFSFH-UHFFFAOYSA-N 451.530 5.573 0 40 JKAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2cc(F)cc(F)c2)Cc2cc(F)c(F)cc21 643581600 XFHMSYVAHCOWOM-UHFFFAOYSA-N 493.545 5.133 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(C(=O)c2ccc(Br)cc2)Cc2ccccc21 643589188 PSBFZSZPESFYGS-UHFFFAOYSA-N 471.439 6.045 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3ccccc3OCCN(Cc3c(F)cccc3Cl)CCCC[C@H]12 2037981147 WUFKFPUACXXTMP-ILBGXUMGSA-N 475.004 5.164 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 805461 ZZACVXKCASFQHH-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB CCCC(=O)N(c1ccc2oc(-c3ccccc3)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccccc1 844095 GENLVHAEHIMWIM-UHFFFAOYSA-N 491.565 5.799 0 40 JKAB COc1ccc(OC)c(-c2csc(N(C[C@@H]3CCCO3)C(=O)c3ccc(C(C)(C)C)cc3)n2)c1 881079 AEPFHZNVEVKMTA-NRFANRHFSA-N 480.630 5.951 0 40 JKAB COc1ccccc1-n1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C)cc1 907216 DEPMHKRMVXGHSF-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 917417 OZNUBSUIZLCADW-UHFFFAOYSA-N 483.947 5.622 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)cc1Cl 959926 KZLWRMADJCKZOW-UHFFFAOYSA-N 480.351 5.332 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)cc1 1336280 MZIAHBYAEHLWJT-UHFFFAOYSA-N 453.593 5.013 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)cc1 1377248 BOLRQZKNVNKXLB-ZDUSSCGKSA-N 451.617 5.627 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c(Cc2ccccc2)nc2ccccc21)[C@H](C)COC 1470645 MTWWRDXWLMLIHN-JOCHJYFZSA-N 455.602 5.566 0 40 JKAB CCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1OC 1748260 QASVFRMABYYWTD-VZUCSPMQSA-N 473.392 6.022 0 40 JKAB CCCCn1c(C)c(C(=O)OCC)c2cc(OC(=O)/C=C/c3ccccc3)c3ccccc3c21 1808216 VWYZCZDRWPCCAJ-WUKNDPDISA-N 455.554 6.699 0 40 JKAB COc1ccc(-n2c(SCCc3ccccc3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1 1814847 BXRCBKRVBIAVFK-QFIPXVFZSA-N 492.666 5.888 0 40 JKAB CCCSc1nc2c(c(=O)n1Cc1ccccc1)[C@](C)(C1CCCCC1)Cc1ccccc1-2 1867821 BGYZZEGIPQAMBX-LJAQVGFWSA-N 458.671 6.855 0 40 JKAB Brc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccc(Br)cc2)cc1 2028543 JMTDTQPQOVZKCB-UHFFFAOYSA-N 454.165 6.936 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)cc1OC)N(C(C)=O)c1ccccc1-2 2104319 HZOFZBGQYYRFCQ-VWLOTQADSA-N 494.617 5.672 0 40 JKAB COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3cccc(OC)c3)n2)cc1 2115921 CEUIDZLUYNXGOM-UHFFFAOYSA-N 451.526 5.373 0 40 JKAB biogenic CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OCc1ccc(Br)cc1 2140733 UUQDMQIVSDYKMJ-UHFFFAOYSA-N 493.353 6.135 0 40 JKAB biogenic Cc1ccc(C)c(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1C 2203056 BXNPECMBKBIWHL-UHFFFAOYSA-N 462.977 5.738 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)cc1 2204529 TWZGBVRTTMJWIM-UHFFFAOYSA-N 472.614 5.811 0 40 JKAB CCCCSc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1 2332010 DTDLDCNULOLSRO-UHFFFAOYSA-N 450.345 5.191 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)c(C)c1 2348854 MSEFGWZSOZEOPU-UHFFFAOYSA-N 452.601 5.616 0 40 JKAB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3/NC(=S)NC3=O)c2-c2ccccc2)cc1 2355172 PVXSSQPJBPTABN-JJIBRWJFSA-N 493.588 5.333 0 40 JKAB O=c1c2cc3c(nc2nc(SCc2c(Cl)cccc2Cl)n1-c1ccccc1)CCCC3 2389510 ZXGUAIWOUAFATQ-UHFFFAOYSA-N 468.409 6.259 0 40 JKAB COc1ccc(-c2cn3c(C(=O)Nc4ccccc4)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1 2440122 OVACAABVYYYABL-UHFFFAOYSA-N 479.555 6.811 0 40 JKAB CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cccnc3Cl)c2C1 2633748 WXAOIQUBXPKJLD-INIZCTEOSA-N 465.981 5.620 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 2636369 NQLICRGBRMYEHV-UHFFFAOYSA-N 452.535 5.605 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)OCc1nc2ccccc2s1 2637245 DPPYTKLXTWONKT-FQEVSTJZSA-N 450.947 5.554 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)sc2c1CCCC2 2739907 AKQXKCVKEUYLON-UHFFFAOYSA-N 490.650 7.031 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)[C@H](Sc1ccccc1)c1ccccc1 2745631 RDAHOZJNQZOPTE-RUZDIDTESA-N 452.604 7.435 0 40 JKAB CCc1ccccc1-n1c(S)nnc1-c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)F 2791225 GDAPWKBNFQXMTD-HKUYNNGSSA-N 452.534 5.345 0 40 JKAB CCCc1sc(N(C(=O)c2ccccc2C)c2ccc(OCC)cc2)nc1-c1ccccc1 3079564 DNRALBZCDSCLGB-UHFFFAOYSA-N 456.611 7.448 0 40 JKAB CCOC(=O)c1c(NC(=O)/C(=C/c2ccc(OC(F)F)cc2)c2ccccc2)sc2c1CCCC2 3173215 MAASRXOECOJBPB-LTGZKZEYSA-N 497.563 6.584 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(Br)cc2)oc1NCc1ccccc1 3200417 BEJUKZXTXYTTEB-UHFFFAOYSA-N 465.284 5.608 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nnc2-c2cccnc2)c(C)c1 3259585 ZLXSCTTZQOTYFR-UHFFFAOYSA-N 455.587 5.018 0 40 JKAB COc1ccc2c(Cl)c(C(=O)OCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)sc2c1Cl 3307664 XKKPPJUAPUESFU-CQSZACIVSA-N 496.412 5.854 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N(CCc1ccccc1)Cc1ccccc1 3357552 SANXMMLYBZNFKV-UHFFFAOYSA-N 463.990 5.754 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(SCC(=O)Nc3ccccc3C(=O)O)nc3ccccc3c2=O)cc1 3448041 XYVIKTKAMWPINC-QGZVFWFLSA-N 487.581 5.328 0 40 JKAB CCOC(=O)[C@H](CC)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OCC)cc1 3658782 BQDGINPYCJAACB-QFIPXVFZSA-N 461.587 5.920 0 40 JKAB COc1cc(Br)ccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)Nc2nc3ccccc3n21 4787306 YTLGSVHKTASTBM-QHCPKHFHSA-N 496.405 5.972 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccccc1Cl 6297420 XNIXWIIMNZRXDS-UHFFFAOYSA-N 453.976 5.752 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2cccc(Cl)c2)[C@H]3c2ccc(OC)cc2)cc1 8431660 BVUWWCYWGOARFJ-FYPUJLFESA-N 486.999 6.794 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc4ccccc4c3)cc12 8439918 FAKKEBVIHIHELM-UHFFFAOYSA-N 483.545 6.133 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccccc3SCc3c(C)noc3C)sc2C)cc1 8718608 NVWMZLKTAAFLFJ-UHFFFAOYSA-N 465.600 6.277 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1c(O)ccc2ccccc12 8833296 LOUAVMOAGUKNRX-JXMROGBWSA-N 483.376 6.639 0 40 JKAB COc1cc2c(cc1/C=C/C(=O)N(Cc1ccc(OC)c(OC)c1)Cc1cccs1)O[C@@H](C)C2 8880170 AECUDWWDTCTGCE-LNENJAERSA-N 479.598 5.340 0 40 JKAB C[C@H](Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)C(=O)Nc1ccc(F)c(F)c1F 8943547 GKTDGHODLJMERX-ZETCQYMHSA-N 496.388 6.507 0 40 JKAB CCOc1cccc2cc(C(=O)Nc3nc(-c4ccccc4)c(C(=O)c4ccccc4)s3)oc12 8960759 CSBCLNMOTPZBRS-UHFFFAOYSA-N 468.534 6.438 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4cc5ccccc5o4)c3)s2)cc1 9062320 ZIXZFYAGUPLPDQ-UHFFFAOYSA-N 470.510 5.465 0 40 JKAB COc1ccc(-n2nc(C)c3c2NC(=O)C[C@H]3c2ccc(OCc3ccc(F)cc3)c(OC)c2)cc1 9186415 JMDLTFHJOYUZKE-QHCPKHFHSA-N 487.531 5.390 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1 9192407 JSYBOGBAUXYCQX-HSZRJFAPSA-N 457.493 5.634 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc(C(C)(C)C)cc1)N(Cc1cccnc1)C3=O 9240696 SXROAVWDWRNBAP-DEOSSOPVSA-N 472.972 6.193 0 40 JKAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(Oc2ccccc2)c1 9288225 ZPRSGJAESPPBFB-VWLOTQADSA-N 455.514 5.307 0 40 JKAB COc1cccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccc(Cl)cc2)c1 9309045 GINVDZJTXRHMPZ-UHFFFAOYSA-N 476.816 7.195 0 40 JKAB CCn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCC(=O)c1ccc(Cl)cc1Cl 9328978 PSHLEWXZZGHNCI-UHFFFAOYSA-N 497.835 5.805 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(Cn2cc(C(F)(F)F)cc(Cl)c2=O)cs1 9438949 PZMXPXJANDIDMH-UHFFFAOYSA-N 455.889 5.327 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc3n2C)cc1 9447564 VAJIVQUYZGPRGD-UHFFFAOYSA-N 452.432 5.485 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3ccccc3)O2)[C@@H](c2ccc(Br)cc2)N2N=CNC2=N1 9461770 HJCNNKDNSZARKL-PKTZIBPZSA-N 491.776 5.907 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 9498628 INNTWZVCPHVIQS-UHFFFAOYSA-N 481.803 5.024 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc5ccccc45)cc3)CC2)cc1 9526226 MJQTWXQHFBGLPM-UHFFFAOYSA-N 465.553 5.063 0 40 JKAB COc1ccccc1[C@H]1CC(c2ccccc2)=NN1C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S1 9597359 GICCECBKNHBBSX-ILBGXUMGSA-N 498.608 5.182 0 40 JKAB O=C(CSC1=NC2(CCCC2)N=C1c1ccc(Cl)c(Cl)c1)Nc1ccc(F)cc1 9599253 BTRGMQWFDBSDEJ-UHFFFAOYSA-N 450.366 5.976 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)s1 9599876 VATBAISLSTYMLM-UHFFFAOYSA-N 491.038 5.481 0 40 JKAB OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)CC1 9601623 GQCXCPZLOPKGIO-UHFFFAOYSA-N 493.676 6.775 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C2CCCCC2)sc(C)c1C 9635624 ACCTWSJASBBTIT-UHFFFAOYSA-N 450.000 6.260 0 40 JKAB CCCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c1C 9684878 DRSVSCUSPBLWCF-HXUWFJFHSA-N 456.587 5.067 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4ccccc4o3)ccc2N2CCCC2)cc1 9712067 WFHKGOHBTJRSDS-UHFFFAOYSA-N 491.569 5.095 0 40 JKAB O=C(c1ccccc1SCc1ccccc1F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9762474 RCILPBIEHYIWOF-UHFFFAOYSA-N 461.562 5.238 0 40 JKAB COc1ccc(C(C)=O)cc1Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O 9793900 XAVQBPYJGVYYEK-UHFFFAOYSA-N 469.360 5.147 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCc2nnc(-c3ccco3)o2)n1C1CCCCC1 9834205 UOHUPWDNDJHFJQ-UHFFFAOYSA-N 485.997 6.259 0 40 JKAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2CCc2ccccc2F)cc1 9892389 OODUARXIASYHJZ-RUZDIDTESA-N 473.548 5.105 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1 10358349 NMRBHZSPMRGDRZ-UHFFFAOYSA-N 485.339 5.490 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1)c1cccc(Cl)c1Cl 10367119 BGKQCCKMZXZNKF-UHFFFAOYSA-N 485.339 5.490 0 40 JKAB COc1ccc([C@H]2Cc3cc(C(=O)Nc4ncc(Cc5ccc(F)cc5)s4)ccc3C(=O)O2)cc1 12274747 HYMYCHLILHZSBO-XMMPIXPASA-N 488.540 5.588 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc12 12413735 UMXGRQOBRXRWCG-UHFFFAOYSA-N 498.988 5.578 0 40 JKAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccc(OC(C)C)cc3)n2)cc1OC 12442247 UESRTKADNNYLDK-UHFFFAOYSA-N 478.574 5.361 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(C[C@H]1CCCO1)C(=O)Cc1cccs1 12477536 VKHSOBLWUZWYGX-QPPBQGQZSA-N 475.054 5.142 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1 12485126 ZFKCVWOFZLOJTC-VWLOTQADSA-N 475.658 6.214 0 40 JKAB CCCn1c(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)nc2ccccc21 12546498 BULSLRRUDBXAEO-UHFFFAOYSA-N 477.589 6.542 0 40 JKAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C(C)C)c(C)c2)c1 12569482 QDKCAVICIGWLEQ-UHFFFAOYSA-N 465.615 6.333 0 40 JKAB C[C@H](CNC(=O)CSc1nnc(Nc2cccc(Br)c2)s1)c1ccccc1 12636000 LJUIXJXRQNFRDR-CYBMUJFWSA-N 463.426 5.056 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 12656264 PYXFVCFISTUSOO-NNPVNEDQSA-N 460.743 6.501 0 40 JKAB biogenic COc1ccc(C(=O)N2CCC[C@H](C(=O)N(C)Cc3ccc(Cl)cc3)C2)c2ccccc12 12781373 FCIMWFQQODTJQJ-IBGZPJMESA-N 450.966 5.013 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)COc1ccc(F)cc1Cl)CC2 12786589 IQPFROAYOFKWQV-RUZDIDTESA-N 455.913 5.049 0 40 JKAB Cc1ccc(OCCC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)cc1 13003938 UXIKRJUMIOTKSL-UHFFFAOYSA-N 460.452 5.043 0 40 JKAB CCc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1 13026462 GPTRYBQYWDGCKN-SANMLTNESA-N 476.573 5.306 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(Cl)cc2)cc1 13026528 UQZALNOZOXFORK-QHCPKHFHSA-N 452.938 5.389 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4ccccc4c3)ccc2Cl)cc1 13130003 TZEKJFLTMPNMSQ-UHFFFAOYSA-N 480.973 5.945 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)c1C 13137477 QSOXYKVSWCKTLK-UHFFFAOYSA-N 454.571 5.712 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1OC 13497903 BQXOUVORELFJQI-AREMUKBSSA-N 496.604 5.280 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13499040 GZFLLGZWOXXAIM-AREMUKBSSA-N 488.636 5.629 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500065 BAAALFQOJCXVNQ-RUZDIDTESA-N 476.669 5.923 0 40 JKAB Cc1ccc(-c2csc(N(Cc3ccccc3)C(=O)c3c(C)nn(-c4ccccc4)c3Cl)n2)cc1 13502016 LCWKEWWURHJJBU-UHFFFAOYSA-N 499.039 7.113 0 40 JKAB C[C@@H]1C[C@H](N(C(=O)Nc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 13592735 NDVVEFWJJDJTEP-NLFFAJNJSA-N 451.526 6.498 0 40 JKAB COc1ccc([C@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccc(F)cc4)nn32)cc1 13759107 UETQRXNBFSBUPR-XDKDIUNFSA-N 469.520 5.224 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)c1c(ncn3nc(-c4cccnc4)nc13)O2 13817237 GQVFPCNAVXFGKO-QFIPXVFZSA-N 491.942 5.620 0 40 JKAB COc1cccc(-c2c([C@H]3c4ccccc4C(=O)N3C3CCCCC3)c3ccccc3n2C)c1 13943871 HBEXJCLBCIVAKO-GDLZYMKVSA-N 450.582 6.732 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 13997910 CHSSRUMPVMMMEB-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CC(C)(C)c1cc(NC(=O)CN2CCC(c3nc4ccccc4o3)CC2)n(-c2ccccc2)n1 14125825 KEXNDWAHSQIEPA-UHFFFAOYSA-N 457.578 5.129 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2C)c1 14154348 NSXQGMSSKBKZJF-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB O=C(COc1ccccc1Cl)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 14272586 LXECKLLJOAHAGX-UHFFFAOYSA-N 454.913 6.833 0 40 JKAB CCC[C@@H](C)NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 14411591 JSJTVROPUDRXBX-OAHLLOKOSA-N 476.948 5.167 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2cccc(C)c2)cc1 14411787 CALGWOCDPHLHEB-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2ccc(F)cc2)cc1OC 15042486 CNBZQTFGRUYMQJ-LJQANCHMSA-N 456.564 5.374 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)C(c4ccccc4)c4ccccc4)c3)nc2c1 16610681 SJNMUTAHAZAPQK-OAQYLSRUSA-N 460.577 7.779 0 40 JKAB COc1ccc([C@H]2CC(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc3S2)cc1OC 16959775 MRNWPAYFWWMNKA-HSZRJFAPSA-N 482.989 5.566 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@@H]1c1ccc(OCC)cc1 19820817 WRZXVLGHFHIXOP-CLJLJLNGSA-N 483.568 5.059 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 19931974 IDXYAWLQVNEUAG-VWLOTQADSA-N 480.630 5.103 0 40 JKAB C[C@H](NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 20012041 JMUDCVPVWNNDGF-INIZCTEOSA-N 495.403 5.201 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 20106455 YWVOBCSGOSHRRR-MYUZEXMDSA-N 495.044 6.004 0 40 JKAB COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 20235159 IIOXLMORRCNEKM-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 20462598 IOQAGTQPAXAKLK-HSZRJFAPSA-N 472.994 5.554 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1cccc2c(Cl)cccc12 21124704 VCCSJMJNQVYWRB-SFQUDFHCSA-N 496.010 6.108 0 40 JKAB COCCCn1c(C)cc(C(=O)CSc2nnc(SCc3ccc(OC)cc3)s2)c1C 21471067 SUNIZLSHDKBWAF-UHFFFAOYSA-N 477.677 5.269 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 22274864 WRAVLXQOLTXNCA-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nc2c1 22754197 RKPPOYZRQLLUST-JTQLQIEISA-N 494.847 7.610 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c1 22755310 VMHFENJMYLJPNB-UHFFFAOYSA-N 495.608 5.798 0 40 JKAB CCOc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccc(Cl)cc3Cl)c3ccccn23)cc1 22761065 GIUKQMJLCDAJAS-UHFFFAOYSA-N 468.340 5.710 0 40 JKAB COC(=O)[C@H](N[C@@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1)c1cccc2ccccc12 23017700 JUFDASFVZXYPQR-SXOMAYOGSA-N 489.015 5.579 0 40 JKAB Cc1nc2sc([C@@H](c3ccc(C(C)C)cc3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 23157177 WPHNPBMPDCVDFX-XMMPIXPASA-N 460.647 5.972 0 40 JKAB Cc1cc(-c2cc(C(=O)N3CCN(C)C[C@H]3c3ccccc3)c3cnn(C(C)C)c3n2)c(C)o1 24836409 RPVLAXBFOGEHPO-VWLOTQADSA-N 457.578 5.018 0 40 JKAB CSc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1C(=O)N1CCC(C)CC1 26119366 PUCLRHGYDFBBLZ-UHFFFAOYSA-N 494.682 5.349 0 40 JKAB COc1ccc([C@@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1OC 30848670 XCQWRMRXUPINMV-WHLCRQNOSA-N 490.625 5.012 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(Cc2ccc(C(C)(C)C)cc2)c(O)n1)C12CC3CC(CC(C3)C1)C2 32724067 TWRCTAFQELAWTE-OINFGROXSA-N 494.705 5.279 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N3c4ccccc4NC(=O)C[C@@H]3C)cc12 32736065 FYDDSUIGSUJGMN-AWEZNQCLSA-N 464.978 5.485 0 40 JKAB Cc1cccc(C)c1NC(=O)CCc1nc(CSc2nc(-c3cccs3)cs2)no1 33087437 ZRKDNNOBVRJVRQ-UHFFFAOYSA-N 456.618 5.735 0 40 JKAB Cc1c(Cl)cccc1-n1c(C)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1C 34807100 LPFPGMSHXNKLFQ-OCSSWDANSA-N 466.972 6.315 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](c2ccc(Br)cc2)N2Cc4ccccc4C[C@H]32)cc1 35369359 IHCCNYSQNVISOB-ZGFBMJKBSA-N 487.397 5.045 0 40 JKAB O=C1/C(=C/c2cn(CCCOc3ccccc3Cl)c3ccccc23)NC(=S)N1c1ccccc1 39556269 IGSGAKFAMUASMN-QJOMJCCJSA-N 488.012 6.026 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1 39748666 NKFPQLAGHSRYGC-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB O=C(CCc1c[nH]c2ccccc12)Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F 40134416 VORALTHRAVUCTD-UHFFFAOYSA-N 469.438 6.149 0 40 JKAB COc1ccc(CN2C(=O)C(O)=C(c3ccc(OC)cc3)[C@@H]2c2cccc(Br)c2)cc1 40485400 ANNDPSQRHBVUEE-QHCPKHFHSA-N 480.358 5.519 0 40 JKAB CSc1ccc(CN2C(=O)C(O)=C(c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 40485716 LUTVATFBSTXRSC-QFIPXVFZSA-N 466.400 6.224 0 40 JKAB Cc1cc(OCCn2cc(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)ccc1Cl 41078063 JNGITQSITHQHTL-MYYYXRDXSA-N 485.996 5.452 0 40 JKAB Cc1nc(N2N=C3/C(=C/c4ccccc4Cl)CCC[C@@H]3[C@@H]2c2ccccc2Cl)sc1C(=O)O 51330199 ONUOOOBDZQOZPY-WEAGKPILSA-N 498.435 7.258 0 40 JKAB CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2C(F)(F)F)c1 59253990 CNBRTCVYMFZBST-UHFFFAOYSA-N 459.399 5.308 0 40 JKAB O=C(O)c1cc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)ccc1Cl 60188052 CHERTHIULYKQID-SSVHHLKVSA-N 481.935 5.462 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1 62606621 DDURXVRCWSBTPV-UHFFFAOYSA-N 496.427 5.057 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3cc(C)c(C)cc3C)nc3ccccc3c2=O)cc1OC 67207021 BMEMENWSUMTIEU-UHFFFAOYSA-N 474.582 5.303 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccsc3c2=O)c1C 67217306 JJTHEYSLAQVGOL-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB O=C(COC(=O)COc1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 72330843 BCVFJCPFOIOFTH-UHFFFAOYSA-N 456.631 5.226 0 40 JKAB Cc1cc2cc(CN(C)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3C)c(=O)[nH]c2cc1C 72336324 QOSSALUAVKEMTO-UHFFFAOYSA-N 490.648 5.147 0 40 JKAB CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 95483645 RSYSVVPXMQQROL-VJBWXMMDSA-N 467.352 5.607 0 40 JKAB Cc1cc(C)c(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc45)[C@H]3C2=O)c(C)c1 100949531 WHEUFGRVKOTSBF-PKXQUSJVSA-N 462.549 5.816 0 40 JKAB CCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 101041391 MQUJYGBJYHJVTE-KKQCZIFWSA-N 459.384 5.325 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)ccc2ccccc12 101189266 GHPBUJTXNDGITM-UHFFFAOYSA-N 452.967 5.240 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cccc5c(Br)cccc45)c3)nn12 108135146 WSWOQNHRYLKANJ-UHFFFAOYSA-N 492.402 5.892 0 40 JKAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 197845301 NOGVXUBXKIXSBJ-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1 216365068 PSGARVOJXWPEFV-OAQYLSRUSA-N 458.602 6.568 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](CC)C(=O)NC(C)C)cc1OCC 222545173 VQPIEEKWJRMHPY-QHCPKHFHSA-N 489.056 5.402 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3-c3ccc(Br)cc3)N21 222707443 AEPHQIHAUTZEIC-MAODMQOUSA-N 453.409 5.614 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 222815036 RVICSEMXQMRZHO-MRXNPFEDSA-N 451.007 5.044 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F 223251760 YCKAEMBSIFTHHN-DLBZAZTESA-N 495.458 5.153 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 223496091 DMWITZLBRWXHOV-FQEVSTJZSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 223540779 GVIGRHJQYVTPHL-HFZDXXHNSA-N 479.020 5.274 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 223633390 YENBVJNYSRHZAN-QFIPXVFZSA-N 495.060 5.443 0 40 JKAB CC(C)(Cc1ccccc1)NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 223640633 MPVRFDRGNGALOK-UHFFFAOYSA-N 491.440 5.326 0 40 JKAB CC(C)(C)c1ccccc1OCCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 223668367 YOHDMRWTQOANCK-NDEPHWFRSA-N 488.653 5.567 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)c1 223758456 VXJJGXWTRSKKRM-JOCHJYFZSA-N 452.664 5.321 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 223829441 OUXPFKKWORJCPV-LOSJGSFVSA-N 484.581 5.146 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 223846210 CDUGRNFLFJVKHS-JOCHJYFZSA-N 499.479 6.089 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C)cc1 223993031 QPLDGKANDXKGGW-GIGWZHCTSA-N 486.656 5.491 0 40 JKAB COc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224048044 RBTLVZPCRJRQBB-SFHVURJKSA-N 475.054 5.307 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 224159886 UDDKQFJBLVPHEN-AREMUKBSSA-N 474.670 5.724 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 224186342 JZQWRHNCLARGGB-DEOSSOPVSA-N 499.438 5.539 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224225900 XQHBWBGNNNOHOS-SANMLTNESA-N 460.593 5.231 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COc1ccc(C)c(C)c1 224295393 VQOLOYWDYUAQDT-UHFFFAOYSA-N 487.983 7.589 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 224369879 ATMWYOSGKAQJMT-MHZLTWQESA-N 460.593 5.151 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 224448181 JHLGPXFOPAMPKR-QFIPXVFZSA-N 497.850 5.892 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c(C)c1 224456809 HAGWHFMGVDHFCG-SANMLTNESA-N 490.619 5.376 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1 224632589 QMILPDZPPUWCNE-HSZRJFAPSA-N 461.071 5.710 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1cccc2ccccc12 224634694 MAMSKXQRWAYTIJ-UHFFFAOYSA-N 466.581 5.780 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224641155 NVZAQSNJQAXXIB-SANMLTNESA-N 493.047 5.446 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224671507 OBKGRKSLJNRPDY-JOCHJYFZSA-N 497.639 5.446 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 224843639 CCYYELYZCSUDRT-NRFANRHFSA-N 469.384 5.091 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224844850 DHTNOMXXQPJLSE-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 224911213 LLSSWKDTKPIHSQ-QGZVFWFLSA-N 465.421 5.439 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 224947758 IYWGKXHCELLLEA-QGZVFWFLSA-N 467.462 5.728 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccn(C(C)C)c3)cc2Cl)CC1 224979275 HKYBXIBUACPNHK-UIOOFZCWSA-N 494.108 6.531 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c(C)c1 225055376 HULWHIMWDRRCJX-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 225186130 RXMLFMIPWWLJMP-FQEVSTJZSA-N 495.845 5.123 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225270320 TVSXTVKQZVGSKT-LJAQVGFWSA-N 498.667 5.771 0 40 JKAB S=C(NCCSCc1cccc(Cl)c1)Nc1ccc(CSc2ccccc2)cc1 225299373 FYQCPHSIZICBCE-UHFFFAOYSA-N 459.105 6.852 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCSCc3ccc(Cl)cc3)c2)cc1 225303654 ZQAUWFCKTKBJGN-UHFFFAOYSA-N 497.129 7.088 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225345625 WNRBIPWLWSDRDV-UONOGXRCSA-N 490.258 6.175 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 225362706 RVDFBPCSLHYUHD-SANMLTNESA-N 493.047 5.584 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(F)cc3)no2)n1Cc1ccccc1Cl 225536359 XMSUKIYZJWKBRT-UHFFFAOYSA-N 478.936 5.580 0 40 JKAB Cc1ccsc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc2ccccc12 225698194 VGFXINORLUYNMD-DNQXCXABSA-N 472.639 5.606 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225746211 GGQHKJFOOKEBBY-HHHXNRCGSA-N 472.629 5.095 0 40 JKAB C[C@@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225790104 QSEQWOHCYDJGEM-BTVKBFDZSA-N 488.600 5.226 0 40 JKAB S=C(NCCCc1ccccc1)Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1 225966101 NZRRBLROPWSULQ-UHFFFAOYSA-N 461.635 5.569 0 40 JKAB COc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225987319 VRTUJMCHDKCGLO-UHFFFAOYSA-N 488.101 5.563 0 40 JKAB Cc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225988904 WUJXMXUXZWREFE-IBGZPJMESA-N 472.102 6.006 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 226029977 ZIXIFTANBJXATQ-QGZVFWFLSA-N 489.424 5.162 0 40 JKAB Nc1nnc(/C=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)o1 226341847 FRXXWCSBZVAOEK-DUXPYHPUSA-N 475.557 6.124 0 40 JKAB CN(C)Cc1ccc(C(=O)N2CCC[C@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)cc1 257306886 SWLJINUMQWUJOD-QFIPXVFZSA-N 467.535 5.849 0 40 JKAB CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)cc1 257311305 UIVVYMVGZXDJMB-VJTSUQJLSA-N 481.040 5.904 0 40 JKAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3cccc(Cn4ccnc4C)c3)CC2)n1 257314138 UVMHIBREPHJEJK-UHFFFAOYSA-N 467.573 5.150 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccn3C)cc2Cl)C1 260917913 JWKGSRHJZZLOFR-JIROWCAOSA-N 480.081 5.733 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 408571448 BNFYPWREUXVJRM-FBMGVBCBSA-N 477.564 5.561 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)c1ccc(Cl)cc1Cl 408596230 QJMVQCYKYQHQCJ-UHFFFAOYSA-N 458.370 5.829 0 40 JKAB Cc1cc(Br)ccc1NCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12 408604713 FMCDLQJBOXVGTH-UHFFFAOYSA-N 466.806 7.755 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)ccc21 408620147 NBVXBOVJHFRPBM-UHFFFAOYSA-N 490.412 5.526 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc(OC)cc2OC)cc1 408627724 PDZRLZSJJSADQW-UHFFFAOYSA-N 482.385 5.415 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(N3CCCCC3)o2)C(=O)O)o1 408631932 HHDLECPXISKKNU-ATVHPVEESA-N 461.927 5.200 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(C)c3)n(-c3ccc(Br)cc3)n2)c1 408696534 CAOUYLHLESCJET-UHFFFAOYSA-N 493.361 5.275 0 40 JKAB CCOC(=O)Cn1c(C)c(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)c2ccccc21 408819844 UIBWWTIRSOWUAK-UHFFFAOYSA-N 468.986 5.238 0 40 JKAB COc1ccc(CSC2=NC(C)=C(C(=O)Nc3ccccc3)[C@H](c3ccc(C)c(OC)c3)N2)cc1 408990514 NMXVJGAHVIXPNP-SANMLTNESA-N 487.625 5.859 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C1=O 409126316 FIXIQCIOJVHSLS-LICLKQGHSA-N 456.322 5.394 0 40 JKAB Cc1ccc(C(=O)OCC(=O)c2ccccc2)cc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 409177925 DYNHFZQSKWLRFH-UHFFFAOYSA-N 468.292 5.142 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O 409212909 NIRZZIOQKVPWMH-BEXDPUPVSA-N 475.566 5.797 0 40 JKAB CC(C)OC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)c1 409344019 JOHXGYWDGPVVRY-NSIYGSDQSA-N 489.571 5.675 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O)Nc1cccc2ccccc12 409347188 MSGKUQLDUFLNRU-JCMHNJIXSA-N 486.574 6.259 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc4ccccc34)c(C)c2)cc1 409388236 SYKLWFQTJCZUQT-UHFFFAOYSA-N 460.555 5.275 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2C)c1 409411889 MXEIIEMAHAKORD-UHFFFAOYSA-N 477.355 5.258 0 40 JKAB CCN1CCCCN(C(=O)C2(c3ccccc3F)CCCC2)[C@@H](C(C)C)COc2ccccc2C1=O 643567072 PJTUMISYRJHBLB-AREMUKBSSA-N 494.651 5.826 0 40 JKAB CCN1CCCCCCCN(C(=O)CCC2CCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583130 ISZSRBRPTONOBV-VPUSJEBWSA-N 468.682 6.212 0 40 JKAB CC1(C)Oc2ccc(Cc3ccccc3)cc2[C@H]2O[C@@H](CCc3cccc(F)c3)[C@@H](C(=O)O)C[C@@H]21 2037872758 KYOUZTPSMKNRNY-KJNQLLBQSA-N 474.572 6.367 0 40 JKAB Cc1nc(NC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)sc1C(=O)N(C)C 681879 PFBCPNYNBAZHPC-UHFFFAOYSA-N 472.614 5.918 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 687431 AYCQAGVWKRIHSX-QHCPKHFHSA-N 493.677 5.390 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1 878084 NMMXZFFUUMIHQQ-UHFFFAOYSA-N 479.005 5.559 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2cccc(Cl)c2)cc1 1059839 RSKSFTRTXFRCAZ-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCc1cc([C@@H](c2ccc(SC)cc2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1298701 AACMGWXZRLKJGU-RUZDIDTESA-N 479.715 6.012 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)NCc3ccccc3)cc2c1 1327706 ZZKWPBVHTOJOLM-UHFFFAOYSA-N 469.585 5.190 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 1331803 WRTOCDCUIMAQMS-MHZLTWQESA-N 472.585 5.516 0 40 JKAB COc1cc(C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)cc(OC)c1OC 1453228 XIUAXNREUDCVTH-UHFFFAOYSA-N 453.347 5.319 0 40 JKAB Nc1c(Br)cc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1Br 2216124 IJFKVYREHIZRPL-UHFFFAOYSA-N 457.978 5.298 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc(F)c2)cc1 2223522 YXSZENIWEOTGOE-UHFFFAOYSA-N 478.549 5.115 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCO4)n2-c2ccc(Cl)cc2)cc1 2233421 IKFZAHDBMVDIGZ-UHFFFAOYSA-N 479.945 5.300 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@@H]3c2cccs2)cc1 2246327 PGPSAVDOVADQRN-FGZHOGPDSA-N 460.584 5.630 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N[C@H](c2c[nH]c3ccccc23)[C@@H]1c1c[nH]c2ccccc12 2255643 AAHDCZXPDNVUFO-IHLOFXLRSA-N 468.560 7.204 0 40 JKAB COc1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(-c4ccccc4)n23)CCC5)c1 2304329 HSTWRIALNFIXFJ-UHFFFAOYSA-N 487.610 5.234 0 40 JKAB Cc1cc(OCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)ccc1Cl 2305028 ZWIOTNKAHHNLSJ-UHFFFAOYSA-N 453.369 6.538 0 40 JKAB O=c1c2cc3c(nc2nc(SCc2ccc(Br)cc2)n1-c1ccccc1)CCCC3 2388910 WMBXOQYJVKHWTO-UHFFFAOYSA-N 478.415 5.714 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2cc(Cl)ccc2Cl)cc1 2407619 UGTYAWLIYKQXGI-UHFFFAOYSA-N 485.367 5.475 0 40 JKAB CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 2417346 XDDIEOIAGXVNKU-NRFANRHFSA-N 459.373 5.377 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)c1C 2627024 DWLCIYYELSJVJU-UHFFFAOYSA-N 465.600 5.187 0 40 JKAB CCOc1ccc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3cc4c(cc3c2=O)OCCO4)cc1 2693373 QYVTXWRULVUGMQ-UHFFFAOYSA-N 475.928 5.104 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)c2C(=O)OC)C1 2752858 FTOAOQLJNGQRML-CYBMUJFWSA-N 470.418 6.154 0 40 JKAB COC(=O)c1sc2ncn3nc(-c4ccc(OC)c(COc5ccccc5Cl)c4)nc3c2c1C 2803082 MQBRMDNXAYFYTC-UHFFFAOYSA-N 494.960 5.342 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[P@](=O)(Nc1ccccc1C(F)(F)F)N(C)C(c1ccccc1)=N2 3197715 JBTIEDRNNNAZSB-DHUJRADRSA-N 495.445 6.154 0 40 JKAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 3245641 FWBGQSFMJXYRRJ-UHFFFAOYSA-N 451.309 5.886 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)c3ccccc3n2)cc1 3270388 XQBGWKJECZKQOY-UHFFFAOYSA-N 473.580 6.447 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1ccc(Br)cc1 3271663 IMEWDOMPEXNICF-UHFFFAOYSA-N 489.414 6.083 0 40 JKAB COc1ccc([C@@H](CNC(=O)Cc2ccc(Cl)c(Cl)c2)c2c[nH]c3ccccc23)cc1 3350005 BQSDOBOLHYCFTR-HXUWFJFHSA-N 453.369 5.974 0 40 JKAB O=C(O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1cc(Br)ccc1Cl 3360633 OFJNTBUJGQBCSW-JOCHJYFZSA-N 468.734 6.365 0 40 JKAB Cc1ccc(OCc2n[nH]c(SCc3cc(F)cc4c3O[C@@H](c3ccccc3)OC4)n2)cc1 3434028 MHMKNWLYBHVTBW-DEOSSOPVSA-N 463.534 5.731 0 40 JKAB CC/C(=C/C=C/[C@@H]1C=C[C@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@H]1O[C@@H]([C@H](C)C(=O)O)CC[C@@H]1C 4016152 HSZFOQSMGNAIJM-WWWZHNQSSA-N 465.634 6.213 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)cc1Br 6075516 SSSVRMZVYVNRJX-UHFFFAOYSA-N 479.374 6.816 0 40 JKAB COc1cc(C(=O)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)cc(OC)c1OC 6906180 BAKBVHHOXLCNJC-UHFFFAOYSA-N 454.482 5.926 0 40 JKAB c1cc2c3c(cccc3c1)-c1c-2c2c(c3c1-c1cccc4cccc-3c14)-c1cccc3cccc-2c13 6920394 CUIWZLHUNCCYBL-UHFFFAOYSA-N 450.540 10.088 0 40 JKAB C=Cc1ccc(CSc2nc(-c3ccccc3Cl)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 8589142 GWIAIKRZDRIOBP-UHFFFAOYSA-N 488.012 6.625 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)cc4F)c3N2)cc1 8662699 PURIFYWJICBQCC-ZWKOTPCHSA-N 452.383 5.083 0 40 JKAB COc1ccc(OCc2nnc(SCc3ncc(-c4ccccc4)o3)n2-c2ccccc2F)cc1 8751754 PUAVKPZIUDSVFS-UHFFFAOYSA-N 488.544 5.941 0 40 JKAB CCc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1 8755965 YFSMPZYHXVGXQT-OAQYLSRUSA-N 474.004 6.242 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)c(Cl)c2)c1 8870996 SRKCLTMPDKRYGT-UHFFFAOYSA-N 452.967 5.753 0 40 JKAB O=C(COc1ccc(Br)cc1)N(Cc1ccc(Cl)cc1Cl)C[C@@H]1CCCO1 8916903 JDTBKQGZIPWWOB-SFHVURJKSA-N 473.194 5.343 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4cccc(Cl)c4)ccc3O)nc2c1 9064903 XMBDAVNYGWYGCH-UHFFFAOYSA-N 451.935 5.597 0 40 JKAB Cc1ccc(CSc2nc(-c3cccc(F)c3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116414 YZCJYUUVKWXJIA-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB Cc1[nH]nc(-c2ccc(OCc3ccc(F)cc3)cc2O)c1-c1ccc(Br)cc1 9130634 CIWSFRMAGRRRFT-UHFFFAOYSA-N 453.311 6.238 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(Cl)cc4)c3)nc2c1 9144486 HTQPOMQGGGYFJU-UHFFFAOYSA-N 455.341 6.943 0 40 JKAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@@H](c1ccc(Cl)cc1)N2 9209441 PDANSFPEHRKEIY-WOZUAGRISA-N 494.382 5.187 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2c(c(=O)n1-c1ccccc1)[C@@H]1CCCC[C@@H]1S2 9231996 FDKRTFOTNJROTL-QUCCMNQESA-N 463.628 5.404 0 40 JKAB CCCc1nnc2n1N[C@@H](c1ccc(OCC)cc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9239459 LAOKWPPLNHMFHT-VQTJNVASSA-N 491.539 5.046 0 40 JKAB Cc1c(Cl)cnc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c1Cl 9285823 RQINVIXZEYEDPJ-UHFFFAOYSA-N 476.414 5.737 0 40 JKAB COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc4ccccc4n32)c1 9288258 XUUAUVIWHCSSIO-DEOSSOPVSA-N 458.493 5.120 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1 9295264 OESJLTBEJQLPIS-ZEQRLZLVSA-N 489.576 5.011 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1 9295335 VNHUMTKIXYGXMV-DQEYMECFSA-N 485.613 5.180 0 40 JKAB CCc1ccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(C)cc2)cc1 9295363 ZSIVHEMJYJDVDT-JWQCQUIFSA-N 485.613 5.126 0 40 JKAB COc1cc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccc(Cl)cc2)cc(OC)c1OC 9327657 NZWALGHRLRNJFF-UHFFFAOYSA-N 465.889 5.392 0 40 JKAB CC(C)Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccccc1 9327778 JODJSPIBYVNYHY-UHFFFAOYSA-N 472.639 6.523 0 40 JKAB Cc1ccccc1C(=O)NCCn1cc(SCc2c(F)cccc2Cl)c2ccccc21 9391838 LLEOKPBSRZLNCB-UHFFFAOYSA-N 452.982 6.465 0 40 JKAB CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(OC)cc4)c3N2)cc1 9410433 YSDVNFWVVPHGFX-RTWAWAEBSA-N 458.484 5.044 0 40 JKAB in-vitro CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)c1 9425352 KXHZEQKAKMFVSA-HMMYKYKNSA-N 488.606 5.106 0 40 JKAB COc1ccc(-c2cc(OC(=O)COc3ccc(Cl)cc3C)cc3sc(=O)oc23)cc1 9430717 LFSNSDAOQKZTPV-UHFFFAOYSA-N 456.903 5.476 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 9436023 KTWKZANXUFBZOF-QGZVFWFLSA-N 491.028 5.663 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(OCc3ccccc3)cc2)no1 9451285 XDXUPOTUWFBPNT-VWLOTQADSA-N 482.467 5.557 0 40 JKAB CS(=O)(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1cccs1 9460745 KXJRAWNZHGKJQB-IBGZPJMESA-N 484.002 5.021 0 40 JKAB O=C(Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)Nc1cccc(F)c1 9568873 LQJPYSWZXOVJIW-UHFFFAOYSA-N 456.926 5.046 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)c1ccccc1Br 9597212 PISUOQSOPKPINB-MRXNPFEDSA-N 492.826 5.515 0 40 JKAB CCc1nnc(SCC(=O)Nc2cc(Br)ccc2Br)n1-c1ccccc1 9615025 GDKILKUDQKCAOT-UHFFFAOYSA-N 496.228 5.086 0 40 JKAB O=C(CSc1nnc(COc2ccc(F)cc2)o1)NCc1ccc(-c2ccc(Cl)cc2)o1 9634944 DFTHVAHVCABCHB-UHFFFAOYSA-N 473.913 5.110 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1Br 9635856 KLFLXHSHPHTLHQ-UHFFFAOYSA-N 476.436 5.726 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(-c5cccc(C)c5Cl)o4)cc3)sc2c1 9892039 IXJBCYNKEITRJM-UHFFFAOYSA-N 458.970 7.746 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccc(OCc3ccccc3Cl)c2)n2ncnc2N1 9934743 OUIVYCYFDQBLBW-VWLOTQADSA-N 485.975 5.747 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 10035198 JOKLULJPQCXJTI-UHFFFAOYSA-N 477.655 6.088 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@@H](C)C(=O)Nc3cccc(Cl)c3)n2)cc1 10059941 PHRPRGOPARLQGC-SFHVURJKSA-N 487.995 6.068 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10313838 MTHLSYLDWBPJSA-UHFFFAOYSA-N 491.440 6.083 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3c(Cl)cccc3Cl)ccc2N1S(=O)(=O)c1ccccc1 10325464 WNTVVURZPSHZLR-CQSZACIVSA-N 461.370 5.386 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2ccccc2Br)cc1Br 12137055 DZELRKMJEASLDL-UHFFFAOYSA-N 455.190 6.423 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)Sc3nnc(-c4ccccc4)n3CCOC)ccc21 12523045 FESWBXQZTDUDOC-LJQANCHMSA-N 499.640 5.839 0 40 JKAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCc4csc(-c5ccco5)n4)nnc23)cc1 12540557 FPAHPGMUZKNQPF-UHFFFAOYSA-N 487.566 5.051 0 40 JKAB O=C(COc1ncnc2ccccc12)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 12599808 IAAFXUJFNISKQC-HHHXNRCGSA-N 458.521 5.540 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1nnc2c(-c3ccc(Br)cc3)c(C)nn2c1C 12652976 ZCCDIHMRGWHFAR-UHFFFAOYSA-N 486.757 5.085 0 40 JKAB CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 12739094 XWXMFHKDYSAEBU-QGZVFWFLSA-N 489.593 5.395 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)Nc1ccc(C(C)(C)C)cc1 12784760 OMNIPLYPHGVUQP-IBGZPJMESA-N 471.630 5.805 0 40 JKAB Cc1cc(Br)c(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCC2)c(Br)c1 12901976 RZEFDSSBHMKGJK-UHFFFAOYSA-N 499.174 5.263 0 40 JKAB COc1ccc([C@H]2CCCN2Cn2nc(-c3cccs3)n(C[C@@H]3CCCO3)c2=S)c(OC)c1 12914085 VUXZWLGRORIQBQ-AZUAARDMSA-N 486.663 5.133 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccccc1C(F)(F)F)CC2 12987323 XHYPYCRMDVKXPF-HSZRJFAPSA-N 476.520 5.370 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc(C)n1-c1ccc(C)cc1 13057649 RMNDAVMOAOFALI-UHFFFAOYSA-N 498.655 5.582 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13064579 URIQKFZOOIBPBS-HSZRJFAPSA-N 450.631 5.172 0 40 JKAB CCc1cccc2c(C(=O)[C@H](OC(=O)[C@@H]3CC(=O)N(c4ccccc4OC)C3)c3ccccc3)c[nH]c12 13073695 VABGEABXZXNAKX-ONOMSOESSA-N 496.563 5.259 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nnc(-c4cc5c(s4)CC[C@H](C)C5)o3)[nH]c(=O)c2c1C 13116225 RHWIVZCFAYXVRI-CABZTGNLSA-N 458.634 5.691 0 40 JKAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 13844246 ZHFXHIGSIZEZBX-UHFFFAOYSA-N 492.215 5.739 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3sc(C)c(-c4ccc(F)cc4)c3c(=O)[nH]2)c1C 14116778 PFKSMTFDRUHSLV-UHFFFAOYSA-N 469.563 5.222 0 40 JKAB c1ccc(Cn2c(CCCCc3nc4ccccc4n3Cc3ccccc3)nc3ccccc32)cc1 15277470 WINJDROBCVCKTC-UHFFFAOYSA-N 470.620 7.048 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1F 15783674 BABNRHBDUCMXIE-XZOQPEGZSA-N 486.572 5.177 0 40 JKAB CN(c1ccccc1C(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccccc1 16188832 KJXAZSRFXCHGGF-UHFFFAOYSA-N 470.594 5.354 0 40 JKAB CCOc1cc(CNCCOC)cc(Br)c1OCc1ccc(Cl)cc1Cl 16688551 YTXCNXFRGHOROV-UHFFFAOYSA-N 463.199 5.470 0 40 JKAB COc1ccc2c(c1)CC[C@@H]1C(C(F)(F)F)=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@@H]21 16957337 RKJWGINWNACUPG-HKUYNNGSSA-N 463.912 6.514 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1 17246465 WFGYHKNYUFXJNT-UHFFFAOYSA-N 463.321 5.620 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(F)c3)c2-c2nc3ccccc3s2)C1 17297209 ZBGFGAGIMAQXHV-UHFFFAOYSA-N 481.574 5.931 0 40 JKAB COc1ccc(-n2nnnc2C2(NCCc3c(C)[nH]c4c(Cl)ccc(Cl)c34)CCCCC2)cc1 19848552 ILKRDHDYNQFUDK-UHFFFAOYSA-N 499.446 5.759 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(C)cc1 19855790 XGHUNKZMLGMBPI-UHFFFAOYSA-N 477.413 5.698 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1)c1ccccc1 20041934 RPRCEBULJFEPJB-XMMPIXPASA-N 468.644 5.180 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c2ccccc2)cc1 20106796 UERTYMJCCVBBNH-GDLZYMKVSA-N 498.648 6.240 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 20455434 OXUFYDJXTMUZAY-LJQANCHMSA-N 487.021 5.120 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)N[C@@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1 20509679 MTHIUHAHKBYIIT-IBGZPJMESA-N 472.854 6.320 0 40 JKAB CCCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3cccc(C)c3)nc2s1 20582977 KXGRJFRRPOIZKR-UHFFFAOYSA-N 464.616 5.347 0 40 JKAB Cc1cn2c(=O)cc(CSc3nc4ccc(NC(=O)c5cccs5)cc4s3)nc2s1 20984318 PFFYEKMEHZDGDA-UHFFFAOYSA-N 470.626 5.280 0 40 JKAB CCOc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1F 22074183 SLSLLRHUBLVKJK-QGZVFWFLSA-N 458.371 6.417 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(O[C@H](C)CC)c4)cc3n2)cc1 22563283 AUZSYBFHAIQYIF-HXUWFJFHSA-N 456.590 6.501 0 40 JKAB O=C(Nc1ccc(OC(F)F)cc1)c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1 22567885 TXZAMJOVSAGODC-UHFFFAOYSA-N 460.484 6.029 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc(C(C)(C)C)cc2)cc1 22741535 BOLNYWHQILGYIF-UHFFFAOYSA-N 484.423 7.315 0 40 JKAB O=C(CSc1nc(-c2ccccc2)n(-c2nc3ccccc3s2)n1)N1N=CC[C@@H]1c1ccccc1 22756685 XDVLNCTZVVLBOG-OAQYLSRUSA-N 496.621 5.596 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCOCC4)ncnc32)cc1Cl 23153886 XEBKCEGPAGGIAS-UHFFFAOYSA-N 461.997 5.184 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4cccc(Oc5ccccc5)c4)c23)C1 25391112 FOJUVBSWBOTUGT-IBGZPJMESA-N 487.625 6.233 0 40 JKAB COc1cc(CN(C(=O)c2oc3cc(C)cc(C)c3c2C)c2ccccn2)cc(OC)c1OC 27993438 DGDIOCBEENKZCV-UHFFFAOYSA-N 460.530 5.626 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(OCc2ccccc2)c1)N(CCCN(C)C)C3=O 32593443 ACUQTOYQROJKET-MHZLTWQESA-N 482.580 5.177 0 40 JKAB CCOC(=O)c1ccc2nc(-c3cccc(OC)c3)cc(OCC(=O)Nc3cccc(C)c3)c2c1 32985735 UBTTWHGNOXGOGY-UHFFFAOYSA-N 470.525 5.413 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1 33000371 VJAWVTZANFMZMN-HNNXBMFYSA-N 477.586 5.758 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 33563467 AAYFBFLPKBSMMA-UHFFFAOYSA-N 455.897 6.528 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Br)c2)cc1C 33853735 PYVJVZDSUZPEQU-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2c(C)cccc2C)cc1 34737792 BSBZGUQTFQCCHQ-XMMPIXPASA-N 477.586 5.089 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(C)c1)C(c1ccc(Br)cc1)=N2 35397202 AFDOLXRXZCDDCP-UHFFFAOYSA-N 499.478 5.143 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1 39762908 JISHFWXEENVTFB-UHFFFAOYSA-N 495.620 5.094 0 40 JKAB Cc1ccc(-c2cc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)nc(-c3ccccc3)c2)cc1 40043319 PZCHKBUQYQGZQR-UHFFFAOYSA-N 471.582 5.372 0 40 JKAB Cc1nc(NS(=O)(=O)c2ccc(Cl)cc2)sc1-c1csc(NC(=O)c2ccccc2)n1 40556519 KXJILDMPXSORJP-UHFFFAOYSA-N 491.019 5.282 0 40 JKAB Cc1ccc(N(C(=O)c2ccc(CN3C(=O)CCC3=O)cc2)c2nc3ccccc3s2)c(C)c1 48353661 IFOHFUHJTFKAFS-UHFFFAOYSA-N 469.566 5.541 0 40 JKAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(NCc2ccccc2)c(Cl)c1 57996629 GXHRTZWNMGYFSL-UHFFFAOYSA-N 451.998 5.223 0 40 JKAB Cc1nnc([C@H](Nc2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)c2ccccc2)n1C 65626215 SQZUWQUWECZXSX-XMMPIXPASA-N 489.608 6.059 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1cc(F)ccc1Cl 67217718 MLXUKZGQXFANHA-UHFFFAOYSA-N 481.908 5.249 0 40 JKAB CC(C)(C)OC(=O)NCCCCC(=O)c1cccnc1N(C(=O)OC(C)(C)C)C1CCCCC1 72215782 XDTJLVXTMJKKIQ-UHFFFAOYSA-N 475.630 6.034 0 40 JKAB Cc1cccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3cccc(Br)c3)C2)c1 89669265 ZQNIAQSALLLWFT-QFIPXVFZSA-N 453.767 6.402 0 40 JKAB CCOC(=O)c1c(NC(=O)CCCc2nc(-c3ccccc3Cl)no2)sc2c1CC[C@@H](C)C2 95481896 PTJDZRZMEANJKJ-CQSZACIVSA-N 488.009 5.714 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccc(Cl)cc2)C[C@H]1c1ccccc1 95945941 LPSANHSLRPPQCB-VWLOTQADSA-N 453.973 6.951 0 40 JKAB O=C(COC(=O)/C(=C\c1ccc(Cl)cc1)c1ccc(F)cc1)N[C@H]1CCCc2ccccc21 95982212 FMOHJIJRUMRYBC-NHOMFQCRSA-N 463.936 5.757 0 40 JKAB Cc1ccc(-c2ccc(N3CCC[C@H](C(=O)Nc4ccccc4Br)C3)nn2)cc1C 96097165 AMCWSBCVIQPLMY-IBGZPJMESA-N 465.395 5.378 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1cccc(O)c1 97165270 HGLFPGWOIDRCDZ-HSZRJFAPSA-N 457.917 5.252 0 40 JKAB CCOc1cc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(C)=O)ccc1OC(C)=O 102862456 OMYMVHDPKJXUBT-SANMLTNESA-N 462.546 5.823 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)C(=O)[C@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21 102964403 YRDZXMGIXPRCGR-BKMJKUGQSA-N 473.500 5.176 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 105007793 CAXXVHLIZSJIPE-WTGBTLMZSA-N 459.011 5.095 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3c(C)n(Cc4ccccc4F)c4ccccc34)C2=O)cc1 106707195 UEGAKDSJXJUQNK-YSMPRRRNSA-N 470.569 6.682 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc(Cl)c1OC 106712058 JAFBWMDUQUPMDN-PXNMLYILSA-N 458.750 5.901 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 205694496 KKUGOEPDWWCCQM-DJKKODMXSA-N 496.368 5.180 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 222634018 USKDTQURSYLWLD-HHHXNRCGSA-N 477.048 5.685 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 222945227 XMVZDFFGJYWJDZ-HNNXBMFYSA-N 453.435 5.418 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 223013889 NPSWCKRVCVRUGC-QGZVFWFLSA-N 479.448 5.828 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1)c1ccc2c(c1)CCCC2 223055280 IVXPLJIFKRTNHI-VWLOTQADSA-N 476.642 5.864 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223058872 ZZTZVTFJUHYJGH-PMACEKPBSA-N 457.058 5.902 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc2c(c1)CCC2 223196368 WNCUXLGWHAFUKN-KWMCUTETSA-N 491.056 6.094 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 223309961 WFRWYNZBPDGOGC-HFZDXXHNSA-N 479.020 5.274 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 223316412 PQAUDWOIPCXODU-NRFANRHFSA-N 481.489 5.949 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 223484183 OKPYDHGKCIIWQI-JOCHJYFZSA-N 495.516 6.339 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C)cc1 223572737 WOFQDKGUNFVQEH-FIPFOOKPSA-N 491.075 6.136 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223756251 LPZIKJPHEKONQH-FTJBHMTQSA-N 460.647 6.191 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OCC)c(OCC)c1 223869642 PNBBSBJKRPJVLB-QGZVFWFLSA-N 495.447 5.277 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223910727 XLTSIMNCRUGGDS-LOSJGSFVSA-N 458.562 5.724 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)cc1 223943026 XJTLASDCJPYJNA-NSOVKSMOSA-N 495.652 5.194 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1cccc2ccccc12 224062821 AMQCCKYYQCNDDS-HKBQPEDESA-N 492.663 6.247 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224244434 BBGJELZHGJBKFL-AREMUKBSSA-N 477.048 5.746 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 224269618 YJLHXQKDASBQSN-RUZDIDTESA-N 471.041 5.674 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224291952 FLKOTGRPCVSACY-RRPNLBNLSA-N 467.642 5.737 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(OC)cc2)cc1 224344870 BKEQSRUDSZULKL-CLJLJLNGSA-N 454.599 5.620 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 224365812 WYVIGXMXMVMGPQ-JOCHJYFZSA-N 481.851 6.056 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)c1 224483057 VVAUBJJZYRWLEJ-ZEQRLZLVSA-N 489.984 5.959 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224514147 RLOGIZAVBLWVPO-OAQYLSRUSA-N 479.448 5.613 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 224537987 ODBDXMONYUKUHG-KRWDZBQOSA-N 456.995 5.503 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 224615233 NLPNBCYOMJRLNG-RRPNLBNLSA-N 462.578 5.908 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccn3C(C)C)cc2)cc1 224746676 YQSSUSIYDBYYGS-KAYWLYCHSA-N 484.625 6.442 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224837648 GCENMLITMKFSGL-MUUNZHRXSA-N 456.630 5.319 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)c1 224860060 WHKLVSWVPKJUOJ-UHFFFAOYSA-N 478.658 5.194 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224893514 LCXAWJLUGVGEOL-IBGZPJMESA-N 491.459 5.855 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(C(F)(F)F)cc3)o2)cc1 224919193 WWBYGMCEYVXWFT-UHFFFAOYSA-N 452.432 6.678 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)ccc2C)cc1 224954093 CJNBDCNSURDJOO-UHFFFAOYSA-N 463.603 5.347 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)Cc1c(Cl)cccc1Cl 225066678 SOCRVPJGQDEOAL-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225151382 UVBCLFJMFIGZPD-AREMUKBSSA-N 485.068 6.099 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 225294145 GVEDLSKWUNZESN-VWLOTQADSA-N 489.487 6.409 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 225298853 HQTAMMJCDUZIDA-HSZRJFAPSA-N 479.448 5.794 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 225304474 LUDWWOMHUQCNCG-ROUUACIJSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 225304781 OELXHBZORKTMQM-ROUUACIJSA-N 479.448 5.828 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 225310281 RAHATTLDMXZESY-MSOLQXFVSA-N 493.475 6.002 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 225342956 GERZPMHWWYALGH-RUZDIDTESA-N 480.630 5.083 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225366507 HFPQBSGETZKGMI-NHCUHLMSSA-N 452.639 5.257 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 225369702 AFXZVWAYFKAFCC-QHCPKHFHSA-N 487.021 5.120 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225659507 FREPALPYTJZPGJ-DVECYGJZSA-N 456.602 5.224 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 225745134 QBNIITLAOMFNGC-SANMLTNESA-N 479.020 5.131 0 40 JKAB COC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)ccc1OC(C)C 225779671 KFVJKLXEOOKUIG-UHFFFAOYSA-N 466.361 5.254 0 40 JKAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1ccc(Br)cc1F 225804000 NJHJJIOGZMVREK-UHFFFAOYSA-N 458.209 5.228 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 225808753 ZUNVFGRUMRAOOZ-UHFFFAOYSA-N 477.007 5.113 0 40 JKAB S=C(NCc1ccccc1Cl)Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1 225938088 NIVLNRNIDUYXGE-UHFFFAOYSA-N 468.026 5.789 0 40 JKAB CCOC(=O)c1cc(Br)c(OCc2cccc(Br)c2)c(OCC)c1 226326479 VOYCNXIVBIYPHR-UHFFFAOYSA-N 458.146 5.366 0 40 JKAB CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 231426571 JFORRPAMMPWFGS-UHFFFAOYSA-N 471.450 5.335 0 40 JKAB C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 250913310 WCGUUGGRBIKTOS-YDHUALJHSA-N 456.711 7.090 0 40 JKAB biogenic,in-vitro Cc1nc(-c2ccccn2)sc1C(=O)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257228340 FTLIIOJMFWONNV-GOSISDBHSA-N 462.550 5.251 0 40 JKAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@H]1c1cccc(Cc2ccccc2F)n1 257320688 VYBAUUQMOYYGNS-MHZLTWQESA-N 454.549 5.342 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@H](c2nn(C(=O)OC(C)(C)C)cc2-c2ccc(C=O)cc2)C1 257329621 XKTIKWZAMUCZEB-IBGZPJMESA-N 455.555 5.260 0 40 JKAB Cc1csc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccc(Cl)cc2)n1 408544233 BJNJLNUKLCDTGF-UHFFFAOYSA-N 470.023 5.066 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C(C)C)cc2)cc1C 408551918 JRLAZQZWASHAIK-UHFFFAOYSA-N 466.603 5.554 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1ccc(Cl)cc1 408559745 YJZRMMZJHGKHAJ-UHFFFAOYSA-N 465.358 5.445 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)N[C@H](C)c2ccccc2)cc1 408577162 IIVLUESDEIHSHL-QGZVFWFLSA-N 488.975 5.057 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408629873 JNMIFGZEJJJXCH-DNOZHDGYSA-N 460.643 5.202 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CC=C(C)C[C@@H]2C1=O 408641234 CBUUMOFVUMNJHZ-RCZSKKKRSA-N 499.394 5.353 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cc(C)ccc4C)C3)cc2)c1 408643142 OXPIGVPEAYOYHE-JOCHJYFZSA-N 456.586 6.519 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1 408646016 NGOKRNUFKQQEFJ-HXUWFJFHSA-N 490.556 5.017 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 408651158 NBTRIQMOTNLAHH-LVCYWYKZSA-N 487.383 5.187 0 40 JKAB Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)cc1C 408688101 WDYRXLPEPPPXLJ-QYVRTBTHSA-N 498.582 5.952 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1 408693932 CCTWWDLKJMZBMS-UHFFFAOYSA-N 468.644 5.472 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(Cl)cc2)c1 408694702 LWNRSXNVUUAWAP-UHFFFAOYSA-N 494.982 7.249 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Br)cc3)n2)cc1 408696107 WETBCDJGUYAAKS-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cc(Cl)ccc3C)n2)c1 408697577 IDALYWDTIMVISK-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3OC)C(=O)[C@H]12 408719926 HQUSENUNBNJUOF-MPCVTRCCSA-N 491.587 5.801 0 40 JKAB COC(=O)c1ccc(NC(=O)c2ccc(-n3c(-c4ccccc4)ccc3-c3ccccc3)cc2)cc1 408732229 PRIWXOXYCBFNCF-UHFFFAOYSA-N 472.544 6.850 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(Br)cc2)C1=O 408806900 CCKHNZOGBBEHIW-CVMPDPLCSA-N 456.429 6.503 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1C 408918340 JJPSZCGXCZSSMD-QQNJPBSNSA-N 458.355 5.207 0 40 JKAB COc1cccc(/C=C2\N=C(c3sc4c(Cl)c(OC)ccc4c3Cl)OC2=O)c1OC 408974070 WRAJIJHJJIZCCQ-XFXZXTDPSA-N 464.326 5.578 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2cc(Cl)ccc2C)cc1 409024789 NZNHRELTDGHDNL-UHFFFAOYSA-N 461.027 5.159 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)c(Br)cc1OC 409049926 RLKURBMTXUHDBE-NDENLUEZSA-N 492.391 5.280 0 40 JKAB CCOc1c(Br)cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OC 409051951 OUMZOTSOYIVXDK-PDGQHHTCSA-N 496.354 5.111 0 40 JKAB CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(-c3ccccc3)nn2c1-c1ccccc1 409058381 OEHJBVSHNAYABF-UHFFFAOYSA-N 453.929 6.560 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)Cc2ccccc2Cl)cc1 409063022 FQWMZHPXIDAXNU-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB CCCc1sc2nc(SCc3ccc(F)cc3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409120086 XXRRWZZNISBZQB-UHFFFAOYSA-N 454.592 6.148 0 40 JKAB COc1cc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccccc1 409121457 ZYMDKVAHOQPURA-VWLOTQADSA-N 485.536 5.340 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Cl)c1OCc1ccccc1Cl 409132023 KLRRVAUPJRYAGU-XDHOZWIPSA-N 482.385 5.654 0 40 JKAB O=C(Cn1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)Nc1ccccc1 409190873 AEFBLTNRYPFKKI-OEAKJJBVSA-N 487.968 6.174 0 40 JKAB Oc1nc(-c2cn(Cc3cccc4ccccc34)c3ccccc23)nc2sc3c(c12)CCCC3 409267921 WVNQTHLLDRQDEU-UHFFFAOYSA-N 461.590 7.099 0 40 JKAB O=C(CNC(=O)C(c1ccccc1)c1ccccc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409334573 HJYKLXJUDQHLPD-UHFFFAOYSA-N 478.636 6.041 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1Br 409350716 SNHGBQQCHDHDEC-CAOOACKPSA-N 495.782 5.095 0 40 JKAB O=C(O)COc1ccc(-c2ccccc2)cc1-c1cc(-c2ccc(F)cc2)n(-c2cccc(Cl)c2)n1 585264601 KGZOOZSEAJXAPV-UHFFFAOYSA-N 498.941 7.129 0 40 JKAB Cc1ccc(OCc2ccccc2)c(-c2ccc(C(=O)O)c(COc3ccc(Cl)cc3)n2)c1 585265392 NIIONOFBJDZRCM-UHFFFAOYSA-N 459.929 6.567 0 40 JKAB Cc1cnn(CCCOc2ccc(CN3CCC[C@](O)(COc4cc(C)c(Cl)c(C)c4)C3)cc2)c1 585274613 XRWJRRBFPDNFEE-MUUNZHRXSA-N 498.067 5.337 0 40 JKAB CCCN1CCCCCCCN(C(=O)C2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584410 QAKVOYRSSUXMHL-VPUSJEBWSA-N 468.682 6.212 0 40 JKAB Cc1ccc2nc(-c3ccc(F)cc3)c(CNC(=O)CCOc3cccc(Br)c3)n2c1 1616032710 HSAQVYJPFMSBAI-UHFFFAOYSA-N 482.353 5.297 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 825673 TYTGQQPFKDTGQU-OREYSHIXSA-N 461.561 5.792 0 40 JKAB CCc1ccc(NC(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 865788 OAVAEHNNZAJGDX-ZFWWWQNUSA-N 499.356 6.182 0 40 JKAB C[C@H]1C[C@H](C)CCN1C(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 920104 MRKZHZIVSYRAIE-KGLIPLIRSA-N 467.513 5.020 0 40 JKAB COc1ccc(NCc2nnc(S[C@H](C)C(=O)Nc3ccccc3)n2-c2cccc(Cl)c2)cc1 925427 XRKQKYYFUUPXKK-QGZVFWFLSA-N 494.020 5.661 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCc5ccc(OC)cc5)nnc4c23)CO1 1302860 JHVRXQJCTHEHQM-QFIPXVFZSA-N 472.661 5.603 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 1374131 SEJITSHPIGPSPB-QFIPXVFZSA-N 464.639 5.183 0 40 JKAB Cc1cc(C)c2nc(Cl)c(CN(C[C@@H]3COCCO3)C(=O)Nc3ccccc3C)cc2c1 1378605 HNHIASYWDBWDDO-OAQYLSRUSA-N 453.970 5.263 0 40 JKAB CCCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1782893 IKAMKEPNXULMIE-GOSISDBHSA-N 484.647 5.093 0 40 JKAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)Nc1ccc(Oc2ccccc2)cc1 1783383 OFECURHTWKBKGW-UHFFFAOYSA-N 469.591 6.881 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4Cl)noc3C)c2C(=O)OC(C)C)C1 2091197 CHEFEICERMLZFI-OAHLLOKOSA-N 487.021 6.697 0 40 JKAB COc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1 2115849 KARQNMQBPQBNLE-IBGZPJMESA-N 490.694 6.899 0 40 JKAB CCCSc1nc(SCC(=O)Nc2cccc(C)c2)c2c3c(sc2n1)CO[C@](C)(CC)C3 2263442 AGEOQAHQVPNSTE-XMMPIXPASA-N 487.716 6.474 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 2339438 BUFOXHMNORNYET-JOCHJYFZSA-N 472.497 5.690 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4ccccc4)nc(SCc4ccccc4)c23)CO1 2361464 KXMGHTFIJXPUPT-UHFFFAOYSA-N 464.681 7.127 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2433778 CMGFQUBBVNHTDX-JOCHJYFZSA-N 472.497 5.690 0 40 JKAB CCC[C@H](C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1C 2643019 SVVSMTMIJBZVCR-IBGZPJMESA-N 450.652 5.937 0 40 JKAB COc1ccc(S(=O)(=O)c2c(Nc3ccccc3Cl)sc(C(=O)c3ccccc3)c2N)cc1 2713163 WWMLZEJOEQSBSI-UHFFFAOYSA-N 499.013 5.800 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3c(oc4ccccc43)c2=O)c1 2716037 UBMTUNHPLXVPNS-UHFFFAOYSA-N 485.565 5.488 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc3n2)o1 2745960 QHCCXSNHOMKLOD-UHFFFAOYSA-N 490.566 5.313 0 40 JKAB O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1 2782901 VSFBUUUJOCYWJK-UHFFFAOYSA-N 493.818 7.057 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)cn(Cc2ccc(Cl)c(Cl)c2)c1=O 3041650 FXTMLQSPARZDBD-UHFFFAOYSA-N 475.681 6.128 0 40 JKAB Clc1ccc(Cl)c(N2Cc3cc4c(cc3C2)CN(c2cc(Cl)ccc2Cl)C4)c1 3081551 YKTQECLHPLKEIO-UHFFFAOYSA-N 450.196 7.341 0 40 JKAB Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 3226040 OBKJNFYRWYYVEH-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ncc(Cl)cc1Cl 3255745 ZQPLSPRONSIUOB-UHFFFAOYSA-N 493.322 5.097 0 40 JKAB CCN(CC)c1ccc(C(=O)c2c(-c3ccccc3)c3c4n(c5c(F)c(F)ccc5n24)CCCC3)cc1 3257084 IIGWPWWLSKCHBE-UHFFFAOYSA-N 497.589 7.253 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)c2cc(Br)cc(S(=O)(=O)N3CCC(C)CC3)c2)cc1 3293323 MZMCVHHYBXCFDY-QGZVFWFLSA-N 493.467 5.636 0 40 JKAB COc1ccc2c(Cl)c(C(=O)OCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)sc2c1Cl 3307667 XKKPPJUAPUESFU-AWEZNQCLSA-N 496.412 5.854 0 40 JKAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ccc(SC(F)F)cc1 3317282 CLKPKXASGMSQKP-UHFFFAOYSA-N 497.498 5.789 0 40 JKAB Cc1ccccc1NC(=S)N(CC(=O)Nc1ccccc1Br)Cc1ccco1 3326887 PGLIKSBJOBSJEI-UHFFFAOYSA-N 458.381 5.188 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)c1C 3340332 PDNKKXLGYZESQA-UHFFFAOYSA-N 486.663 5.532 0 40 JKAB c1ccc(-n2c(Sc3ncnc4c3oc3ccccc34)nnc2[C@H]2COc3ccccc3O2)cc1 3344092 CZACLSOJPFMNIH-OAQYLSRUSA-N 479.521 5.620 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 3355636 NVNBFSPGTJKDGJ-UHFFFAOYSA-N 461.311 5.520 0 40 JKAB CC(C)c1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3Br)CC2=O)cc1 3618585 BPXGRPZVJMPACL-AWEZNQCLSA-N 480.200 5.327 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1ccc(F)cc1 4122717 DLONCVLNSYJVLY-UHFFFAOYSA-N 499.842 5.754 0 40 JKAB CCCCCCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21 6023603 FQCVHQHWQNKLNG-UHFFFAOYSA-N 476.646 6.338 0 40 JKAB CCN(CC)CCCN(C(=O)c1ccc(Br)cc1)c1nc(-c2ccccc2)cs1 6511316 PALHAXJWRMLVTN-UHFFFAOYSA-N 472.452 5.951 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccc(Cl)cc1 8435368 QGJRREZQWWJOKJ-VWLOTQADSA-N 474.391 7.215 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 8442806 VSBRIBHBELYYSZ-MDWZMJQESA-N 476.326 5.883 0 40 JKAB COc1ccccc1[C@H]1OC(c2ccccc2)=C(c2ccccc2)C(=O)N1c1ccc(C(C)=O)cc1 8452109 UBHRUAWRSJTBTD-WJOKGBTCSA-N 475.544 6.528 0 40 JKAB O=C(NCc1ccc(-c2ccc(Cl)cc2)o1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 8749985 AIBLFAOZKZKGNS-UHFFFAOYSA-N 457.357 5.422 0 40 JKAB CC1(C)CCCN(CCC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)C1 8789233 GIIVITVBAYMKJG-IWIWXMQLSA-N 457.699 6.022 0 40 JKAB biogenic Fc1ccc(-n2nc(SCc3nnc(-c4ccc(Br)cc4)o3)sc2=S)cc1 8825760 GZYCOZGPWLDCNF-UHFFFAOYSA-N 481.397 5.907 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1C 8831214 QTZSAQDGFHFEGX-UHFFFAOYSA-N 457.603 5.596 0 40 JKAB COc1cc(CSc2nc(CC(=O)Nc3nc4c(C)cccc4s3)cs2)cc(OC)c1 8853784 YMHYKAVRBSFIMF-UHFFFAOYSA-N 471.629 5.552 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)C(c1ccccc1)c1ccccc1 8899599 DAFOXLVPHCAHIB-UHFFFAOYSA-N 476.576 7.397 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(Cl)c4Cl)o2)N3)C1 8919598 JNUNLIUBKXRGAJ-DMZKTXOQSA-N 489.468 8.285 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc(-c2ccccc2)cc1 8923042 NSLOCWXTRAKSFO-PMERELPUSA-N 481.979 6.057 0 40 JKAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 9034160 MLYIIBWJQFUKAW-OAQYLSRUSA-N 485.964 5.958 0 40 JKAB O=C(COC(=O)COc1ccc(C2SCCCS2)cc1)Nc1cc(Cl)ccc1Cl 9254955 LUNJLKVJSSQNHD-UHFFFAOYSA-N 472.415 5.423 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)sc2c1CCCC2 9282696 GQSGFRFQCGSZPB-UHFFFAOYSA-N 483.659 5.907 0 40 JKAB CC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@@H](c2cccc(Cl)c2)n2c(nc3ccccc32)N1 9288215 XITMMFRPYKMTPQ-AREMUKBSSA-N 484.003 5.327 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OCC)cc2)cc1 9307114 UAXRIJLGYPZZDB-UHFFFAOYSA-N 474.586 5.463 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@H]1c1ccc(Cl)cc1 9344999 LQATXQMDCDHXRT-RPBOFIJWSA-N 487.028 6.830 0 40 JKAB CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccc(Cl)c2)N2NC=NC2=N3)cc1 9345146 RFQWMOLZZXBTES-RPWUZVMVSA-N 458.974 5.866 0 40 JKAB Nc1c(C(=O)Nc2ccc3ccccc3c2)sc2nc(-c3ccccc3)cc(-c3ccco3)c12 9370939 KEZMPFLBHKJNJR-UHFFFAOYSA-N 461.546 7.211 0 40 JKAB COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSCc2ccccc2)c1OC 9444048 WATZNLSLCJCITO-HXUWFJFHSA-N 452.601 5.376 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2CC)cc1 9497635 ZRHFXYVGMRQGFC-INIZCTEOSA-N 459.015 5.775 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)Cc2cccc3ccccc23)cc1OC 9515036 VNJSDQBQMPFXTO-UHFFFAOYSA-N 468.553 5.011 0 40 JKAB CC(C)c1ccc2c(c1)[C@@]1(C)CCC[C@@](C)(CNC(=O)c3ccccc3-c3ccccc3)[C@@H]1CC2 9614293 ZNZBVPWKVSFDBC-FLPLPDKSSA-N 465.681 7.917 0 40 JKAB Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9717746 OQJNHIDCXLYSBJ-GOSISDBHSA-N 477.567 5.308 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1 9783217 XSSVVZQIFQEHPW-UHFFFAOYSA-N 494.617 5.815 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(Br)c2)c1 9986324 UMUIYOFPABQUGX-UHFFFAOYSA-N 493.810 5.176 0 40 JKAB CCOC(=O)c1c(CN2CCN(c3ccccc3C)CC2)oc2cc(Br)c(OC)cc12 10013964 CSQQJNJFOOHFRI-UHFFFAOYSA-N 487.394 5.011 0 40 JKAB CC(C)(C)c1cc(C(=O)NCC(=O)OC(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1 10040818 JRILUUQTWSYZSA-UHFFFAOYSA-N 457.614 6.344 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2)cc1 10111839 VSVIYKOYSIXNLH-NRFANRHFSA-N 464.631 5.365 0 40 JKAB Cc1c(Cl)c(=O)oc2cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)c(Cl)cc12 11865679 SSHXNSYDMSOGNM-LJQANCHMSA-N 478.328 5.580 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O 12319124 RTGSBQTXXZFRDD-VGTADKHUSA-N 497.591 6.897 0 40 JKAB CCOc1cc([C@@H]2NN=C(c3ccccc3)S2)cc(Br)c1OCc1ccccc1 12468309 IWSVVNNMLVUDGB-HSZRJFAPSA-N 469.404 6.124 0 40 JKAB CCc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 12475440 GYIUHSVLJABNQK-PMERELPUSA-N 494.639 5.891 0 40 JKAB COc1cc2c(cc1NC(=O)CSc1nnc(C)n1-c1ccc(C)cc1)oc1ccccc12 12523004 AXZPMDBVBFMBGZ-UHFFFAOYSA-N 458.543 5.523 0 40 JKAB C[C@@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1C)c1nc2ccccc2n1C(F)F 12525497 SRFGIAWTRYVHBW-LLVKDONJSA-N 474.583 6.322 0 40 JKAB C[C@H](OC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)c1ccc(Br)cc1 12549329 UDVHKAAKPPLOGM-VIFPVBQESA-N 466.542 5.603 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 12555329 ULFVGKBHARROBD-MONBJTKQSA-N 491.600 6.906 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)c3nc(CC)no3)nnc2-c2ccccc2Cl)cc1 12588280 OOEIJQJVEXOBBF-AWEZNQCLSA-N 455.971 5.785 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)n1-c1ccccc1 12608180 ARWSFZJLSHEZPB-GOSISDBHSA-N 474.586 5.794 0 40 JKAB CCCCc1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(CCCC)cc3)cc2)cc1 12624114 GDLAPMDUWJYAIX-UHFFFAOYSA-N 458.606 7.660 0 40 JKAB Cc1ccc([C@H](C(=O)NCc2cccs2)N(C(=O)c2cccs2)c2cccc(C)c2)cc1 12635736 RJVVYCAKGMPRBS-XMMPIXPASA-N 460.624 6.131 0 40 JKAB Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(SCc4cccnc4)cc3)c12 12638851 VAPKMCPIMCFNHX-UHFFFAOYSA-N 452.539 6.138 0 40 JKAB C[C@H](c1nnc(SCc2ccccc2OC(F)F)n1-c1ccc(F)cc1)N1CCCCC1 12640834 ZXYJHYNMEIUJTB-MRXNPFEDSA-N 462.541 5.847 0 40 JKAB CCOC(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)c1ccc(NC(=O)C(C)C)cc1)n2CC 12648532 PMBUWMJRFRNWFU-INIZCTEOSA-N 467.591 5.191 0 40 JKAB C[C@@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12682686 LFFUFOIIXSBYSL-QGZVFWFLSA-N 457.559 5.587 0 40 JKAB CC1CCN(C(=O)[C@H](C)OC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc(Cl)cc2)CC3)CC1 13040508 AAIPCQMJCKWUIG-MXTRNAPSSA-N 489.015 6.179 0 40 JKAB Cc1cc(C)c(C(=O)OCC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c(C)c1 13129165 CMAIGBNVKDZBEU-HSZRJFAPSA-N 472.006 5.532 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1nc2c(F)c(F)c(F)cc2s1 13164425 AJCABZDENZAJRZ-UHFFFAOYSA-N 467.523 5.099 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)cc1OC 13497909 YGLWCCIXHZBCIS-HHHXNRCGSA-N 492.641 5.450 0 40 JKAB Cc1cc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C 13498885 RKOLFLSQAUNJQS-NDEPHWFRSA-N 498.675 6.036 0 40 JKAB Cc1ccc2cc(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1C 13499137 DYYKNVJXJRDKOB-SANMLTNESA-N 488.636 5.629 0 40 JKAB CC(=O)c1cccc(N(CC(=O)NC(C)(C)C)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1 13502615 ZNUYKGVPOFIFJL-UHFFFAOYSA-N 488.613 5.160 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc2Cl)cc1C 13669974 MEVMLMPSKALNES-IBGZPJMESA-N 499.076 6.546 0 40 JKAB COc1cc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc(OC)c1OC 13811220 AWVQYEIOXUAAEM-NIYFSFCBSA-N 494.931 5.337 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc(-c2nc3ncccc3o2)c1O 13828377 PHRHXXKHMHBXAO-UHFFFAOYSA-N 490.313 6.179 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)cc2)cc1 14154337 LOQZHHIZHVPDOZ-UHFFFAOYSA-N 459.998 7.985 0 40 JKAB Cc1cccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccc(Cl)cc2)c1 14155531 QCYJNZIXUUOWFD-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC[C@H](C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 14270080 AFSZYKUBPIUVRV-GDXASINISA-N 473.425 7.293 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1Cl 14273351 YBVKCLZAKATOFP-UHFFFAOYSA-N 461.798 5.320 0 40 JKAB CCCOc1ccccc1OCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F 14729153 QMMKESKELXHBKK-UHFFFAOYSA-N 462.424 5.357 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1cccc(Cl)c1Cl 15010847 VNGINRVZGROWHE-UHFFFAOYSA-N 455.297 5.051 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccccc3-c3ccccc3)cc2)cc1 15643823 NGCMTAQULXXWBF-UHFFFAOYSA-N 486.593 5.505 0 40 JKAB CCOc1ccc2oc(-c3ccccc3)c(C(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)c2c1 15880514 HLYUBGRWVILKGA-UHFFFAOYSA-N 475.497 5.555 0 40 JKAB biogenic O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 16491423 KULRQJBCEFARCR-UHFFFAOYSA-N 485.392 5.981 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846766 FHGMWUYJBAKQED-UHFFFAOYSA-N 453.564 5.323 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 19856429 VQHLPMPLNWGLNQ-UHFFFAOYSA-N 450.604 5.556 0 40 JKAB Cc1ccc2nc(N3CN(Cc4ccccc4)CN(c4nc5ccc(C)cc5s4)C3)sc2c1 19890978 DOHCESHULZZHOE-UHFFFAOYSA-N 471.655 6.224 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1 20448508 GTZAAVUZPPTJEE-QGZVFWFLSA-N 469.006 5.856 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccccc3)C2)cc1 20491292 MKUCQXDKIATBCF-ZEQRLZLVSA-N 468.582 5.173 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 20491586 XJGSRRPKEIZECK-QFIPXVFZSA-N 472.994 5.554 0 40 JKAB C[C@@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 20492238 PVLNNRWXRJIALO-OAHLLOKOSA-N 481.376 5.205 0 40 JKAB C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 20572269 GWAVXUOTAOLMAJ-HNNXBMFYSA-N 490.025 5.818 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)c(C)c1 20968781 ZYHDMKMJIVSZSI-UHFFFAOYSA-N 498.320 5.734 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2cccc(Br)c2)cc1 20970106 FDLJEERJZXWOSI-XMMPIXPASA-N 487.401 6.289 0 40 JKAB O=C(Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)[C@@H]1CCS(=O)(=O)C1 21589847 USHHBNPNQAKXOC-HXUWFJFHSA-N 497.620 5.397 0 40 JKAB Cc1oc(-c2ccccc2)nc1CSc1nc2c(oc3ccccc32)c(=O)n1CCC(C)C 21658258 HUCXZZXTZIVICX-UHFFFAOYSA-N 459.571 6.445 0 40 JKAB O=C(NCc1ccccc1Cl)c1ccc2c(O)nc3c(-c4cccc(C(F)(F)F)c4)nnn3c2c1 21867826 WHFZPRWKSYYMPU-UHFFFAOYSA-N 497.864 5.252 0 40 JKAB CCOc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1Cl 22073866 IAXJZWXCNJGDQQ-UHFFFAOYSA-N 460.445 7.030 0 40 JKAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 22275285 SHAKPLDZUVXTRF-UHFFFAOYSA-N 498.648 5.728 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c(C)cc1I 22743572 FLZUIKJVFHCBTI-UHFFFAOYSA-N 486.136 6.727 0 40 JKAB Cc1ccc2o/c(=N\Nc3ccc(Br)cc3)c(C(=O)NC3CCCCC3)cc2c1 23485184 NCKFREFWYGIOSX-VYIQYICTSA-N 454.368 5.494 0 40 JKAB Cc1ccc(-c2nnc([C@@H](C)NCc3ccccc3-c3ccc(CN4CCCC4)cc3)o2)cc1 25500787 UEWQIRBZDFMDAV-JOCHJYFZSA-N 452.602 6.159 0 40 JKAB C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCC(c2nc3ccccc3s2)CC1 26480131 UAJANAQALGHYSA-CYBMUJFWSA-N 467.944 6.175 0 40 JKAB COc1ccc(N(C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 27019772 DDQMIKYMVLZJFW-UHFFFAOYSA-N 480.767 5.147 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 30865561 ATVXKKWMDPRBEI-UHFFFAOYSA-N 476.985 5.660 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1 32127064 BHVLRIQPJWBMDR-UHFFFAOYSA-N 465.578 6.898 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(/Cl)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 32690925 WKEHJHQWLQZFHS-BILXGNRESA-N 483.162 9.158 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccccc4Cl)cc3s2)cc1 33018323 KTAXTASINSLSET-UHFFFAOYSA-N 483.018 6.633 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2c(C(=O)N3CCSCC3)cnc3ccc(Cl)cc23)cc1 33249353 VGOGOZQUTNDQFB-UHFFFAOYSA-N 475.035 5.033 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)Nc2cccc(C)c2)cc1 33620578 HEKGTWJJEPJWTM-XKZIYDEJSA-N 485.565 5.148 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cc4nn(-c5ccc(Cl)cc5)nc4cc3C)o2)cc1C 34705059 HNNXSJWQYWRQSG-UHFFFAOYSA-N 456.933 6.511 0 40 JKAB Cc1ccc(COc2c(Br)cc(CNc3cccc(Cl)c3)cc2Br)cc1 35252616 XRHHBOFFCFZGQT-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CC(C)c1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)cc1 35399641 OHPIZQSIWJDBMU-UHFFFAOYSA-N 450.542 5.162 0 40 JKAB COc1ccccc1NC1=NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)S1 35645555 QKKBEKSGZTVPJI-OEAKJJBVSA-N 480.973 6.019 0 40 JKAB COc1cc(C(=O)Nc2ccc3nc(-c4ccc(F)cc4)cc(OC)c3c2)cc(OC)c1OC 38486611 JQRLWFBCZCZKPB-UHFFFAOYSA-N 462.477 5.328 0 40 JKAB Cc1ccc([C@H](C)N(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)s1 40155953 NOARWEUSOLFTOR-INIZCTEOSA-N 455.045 5.108 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3nc(C)cs3)n2-c2ccc(F)cc2)cc1 44087036 SPQWXEYQUMFEMR-UHFFFAOYSA-N 454.552 5.183 0 40 JKAB COc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 44792718 QLHYIUQVNIYBIP-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB COc1ccccc1[C@@H](C)NCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 53201226 IHJBXDKSMAFCKB-MRXNPFEDSA-N 471.479 5.256 0 40 JKAB CN(CCCc1cc(-c2ccccc2)no1)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 58370217 KGDQJGJVHKXJFL-UHFFFAOYSA-N 458.537 5.250 0 40 JKAB O=C(NCCOc1cccc2ccccc12)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 59471996 OVSWTEMRSLMILU-GDLZYMKVSA-N 482.605 5.423 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)cc1Cl 67689756 COFXICQCTKNTQB-UHFFFAOYSA-N 489.981 5.038 0 40 JKAB COc1ccc2cc([C@@H](C)C(=O)N(CC(=O)Nc3cccc(C)c3C)C[C@@H]3CCCO3)ccc2c1 84218766 AZSSQRLAPPPNCS-RLWLMLJZSA-N 474.601 5.215 0 40 JKAB Nn1c(Cc2cccc3ccccc23)nnc1S[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 89825898 YTUSBHHFAHEURQ-NDEPHWFRSA-N 489.604 5.934 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccccc3)C2)c(OC)c1 95945254 MWBBOSPSFIAKFQ-SFHVURJKSA-N 455.308 5.051 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(O)=C2[C@H]1c1ccc(C)cc1 100429479 QFFORMHEPFFYOZ-YKGWIAGDSA-N 466.581 6.964 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)c3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@H]7C[C@H]67)[C@@H]5C4=O)c3)cc2)cc1 102085522 YYYRFYDDMGZMLN-HCKQMYSWSA-N 490.559 5.597 0 40 JKAB COc1ccc([C@@H]2C=C(Nc3ccc(C)c(Cl)c3)C(=O)N2c2ccc(C)c(Cl)c2)cc1 103764503 QQSMPJBDZGIURA-DEOSSOPVSA-N 453.369 6.703 0 40 JKAB O=C1S/C(=C\c2cn(Cc3cccc(Cl)c3)c3ccccc23)C(=O)N1Cc1ccc(Cl)cc1 106686656 MUHXPGHIAULQMW-CFRMEGHHSA-N 493.415 7.233 0 40 JKAB c1ccc(-n2c(-c3cccc(-c4nc5ccccc5n4-c4ccccc4)n3)nc3ccccc32)cc1 142608698 ZQNUBJOJRJGFNU-UHFFFAOYSA-N 463.544 7.093 0 40 JKAB C[C@H]([C@H](C(=O)Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F 203530914 NCRMKIWHFXSBGZ-CNBXIYLPSA-N 488.333 6.882 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)C2=O)cc1 214487391 DYGAKNPIGAMEDD-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222586129 FBLLXZFPVHOXFS-MHZLTWQESA-N 477.048 5.603 0 40 JKAB CCOc1c(OC)cc(Br)cc1[C@@H]1[C@H](c2ccccn2)N=C2SC[C@@H](CC)N21 222660279 HYUVNRWWKGJKRR-MDASCCDHSA-N 462.413 5.231 0 40 JKAB O=C(NCc1cccc2ccccc12)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 222828344 WKFNRAAARUZPLQ-NDEPHWFRSA-N 452.579 5.544 0 40 JKAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 222849650 TVJHRPCKDAHGKS-PMACEKPBSA-N 460.372 5.624 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)C)cc1Br 222922465 BHUCMPVOIIYTBR-INIZCTEOSA-N 495.845 5.158 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 223014035 BPMXOIXBAZNWRZ-GOSISDBHSA-N 479.448 5.629 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccccc2Cl)cc1 223076840 JBIPZHMROVQVPR-JCMHNJIXSA-N 454.979 5.062 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 223131133 PMMYCUIWDIROCV-QGZVFWFLSA-N 495.845 5.123 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccco1 223359990 FROWCSDNJIDEFD-UIOOFZCWSA-N 450.567 5.791 0 40 JKAB COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223430018 LBONWYQOLTXUCO-SANMLTNESA-N 499.438 5.459 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c2cc(C)ccc2C)cc1 223551203 WNRDUEPAYCWHFQ-UHFFFAOYSA-N 498.604 6.345 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 223592874 SOMBOIXCPFJFBM-NLFFAJNJSA-N 497.010 5.413 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1 223836121 HHMHROGCHLWPRF-CQSZACIVSA-N 473.853 5.682 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 223886953 BYYAXDWEMRBSFW-FQEVSTJZSA-N 485.839 5.749 0 40 JKAB C[C@H]1C[C@H](C)CN(c2ccc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)cn2)C1 223916522 DOACLFAYVSTDHO-IRXDYDNUSA-N 455.027 5.964 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 224019898 CWYTUASLVCYNNV-HHHXNRCGSA-N 472.629 5.355 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1OCC 224045027 DSVNTSFECMWGQN-IBGZPJMESA-N 489.056 5.402 0 40 JKAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1COc1ccccc1Cl 224134041 UMJBJRINDRCZMV-UHFFFAOYSA-N 493.728 5.785 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 224327008 ROTHCLNCASMQBX-QHCPKHFHSA-N 493.500 6.093 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1 224377175 HKKCWDSIXXGQEZ-IZZNHLLZSA-N 454.599 5.878 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1cccc(Cl)c1 224492744 LUSQXDUZMUXHAS-UHFFFAOYSA-N 480.992 5.289 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cccc(OC)c3)o2)cc1 224552813 AVKYLDLXRMAQMU-JWQCQUIFSA-N 485.565 5.314 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2ccco2)N1c1ccc(Oc2ccccc2)cc1 224632731 XBDSGZZTFNLXIA-IZLXSDGUSA-N 492.604 6.494 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(C3CCCC3)c2)N1c1ccc(Oc2ccccc2)cc1 224654004 NJZMNSVIHYAYOG-WUFINQPMSA-N 480.637 6.968 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1 224657157 IQMMNRRBSYLOBX-UHFFFAOYSA-N 485.049 5.361 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1CSc1ccc(Cl)cc1 224677875 BXOVIPIJHNIVIU-UHFFFAOYSA-N 485.024 6.133 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224777952 URMSRNCPLXDUDN-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224778803 HMUBPLAZYIWEQH-LJAQVGFWSA-N 468.641 5.627 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224786850 WYFHDHZAXKDASM-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224841886 CNILBRVAQDFKOE-GDLZYMKVSA-N 470.657 5.655 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2Cl)c1C 224912113 QMSWNTHDXJKMOQ-UHFFFAOYSA-N 484.021 5.610 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccccc1 224941726 HLOBNEDRVISPRF-UHFFFAOYSA-N 477.630 5.073 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1C 225053479 XLIQRPBAFZFCNU-WUFINQPMSA-N 481.669 5.964 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCCC1 225127237 ZEAGKIBVAWTHMY-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 225173815 OXMHGXHRMHXEID-SJORKVTESA-N 467.462 5.559 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)cc1 225340611 KLEUSYKNDLMXJO-JWQCQUIFSA-N 458.587 5.489 0 40 JKAB Cc1cc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)ccc1Br 225344999 GZSBHENJGYBAQQ-UHFFFAOYSA-N 464.281 6.284 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(OCCSc3ccccc3)cc2)c2ccccc2O1 225413312 KHJVBHVPEQAHRJ-RUZDIDTESA-N 461.627 6.670 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225453937 KPGQTNRWOVMPDM-MSOLQXFVSA-N 481.489 5.601 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 225523274 NJDOZBABHVHYQG-YKSBVNFPSA-N 475.098 6.243 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225700954 IGOSYTJRBCMEGS-OAQYLSRUSA-N 451.007 5.044 0 40 JKAB CCOC(=O)/C=C/c1cc(I)c(OCc2ccc(F)cc2Cl)c(OC)c1 226336774 BFYSHFRCJGZXTG-QPJJXVBHSA-N 490.696 5.248 0 40 JKAB Cc1ccc2cc(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(O)nc2c1C 253500564 WZUSHYPBRRGLCJ-RSXGOPAZSA-N 492.668 5.427 0 40 JKAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 408546590 URBRPXKPNFQWRG-UHFFFAOYSA-N 493.629 5.195 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2ccc(C)cc2)cc1 408574147 CNQZLUKNBNFXHD-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)N1CCCCC1 408588551 GSISWNVGIHQKLW-UHFFFAOYSA-N 461.893 5.177 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)c2C)cc1 408671674 TWMIIQDVMMAQPG-UHFFFAOYSA-N 479.363 6.621 0 40 JKAB COc1ccc(OC)c(NC(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)c1 408673283 ZLXYGHMEGBRRMX-UHFFFAOYSA-N 470.525 5.331 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)c(C)c2)cc1 408675112 SAIFSRZMLHKPDW-UHFFFAOYSA-N 488.993 5.174 0 40 JKAB Cc1cccc2c(C(=O)Nc3cccc(NC(=O)c4ccccc4)c3)cc(-c3ccc(Cl)cc3)nc12 408677721 DZXBLPFUEAYPNH-UHFFFAOYSA-N 491.978 7.368 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)cc1C 408706303 ZMRARXRPJFKIOR-IBGZPJMESA-N 487.021 5.780 0 40 JKAB O=C(Nc1ccc2nc(SCc3cccc(F)c3)sc2c1)c1ccccc1C(=O)N1CCCC1 408749165 DZACTCOPRQFAIW-UHFFFAOYSA-N 491.613 6.216 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccc(Cl)cc2)c1 409092464 YSOWVRFQIDDAIP-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)nnc1-c1ccccc1 409100184 QKVFTFZQTAJHQK-UHFFFAOYSA-N 499.356 5.867 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N1CCCc1ccccc1 409128037 KMNNKYPZVIKFPX-YZSQISJMSA-N 470.569 6.498 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1 409133253 NGWZURKYHYRBNW-WPWMEQJKSA-N 471.622 7.344 0 40 JKAB O=C(NCCSC1CCCCC1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 409174454 UHSLSCXLZSZVMH-AREMUKBSSA-N 468.688 5.299 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)o2)cc1 409175106 PYVRVPMREGHGIP-MOSHPQCFSA-N 464.568 5.723 0 40 JKAB CCCC1=C(C(=O)OCC)[C@H](c2cccc(OCc3c(Cl)cccc3Cl)c2)N2NC=NC2=N1 409179383 MPEFGMZZPLKEIQ-QFIPXVFZSA-N 487.387 5.449 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1c1ccc(Cl)cc1 409188161 BMKMZNAHVUIKTQ-PCLIKHOPSA-N 471.965 7.313 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2cc(C)ccc2C)c1 409377989 MHEURUIUIQHAQH-XMMPIXPASA-N 477.586 5.089 0 40 JKAB Cc1ccc(CCc2nc(-c3ccc(Cl)cc3OCc3ccccc3)ccc2C(=O)O)cc1 585265989 XDMRFWYCSSEASI-UHFFFAOYSA-N 457.957 6.773 0 40 JKAB Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)NC(C)C 585267741 WSKKMRBOBIEEPI-VWLOTQADSA-N 463.025 5.703 0 40 JKAB Cc1noc(C)c1-c1cc(C(=O)[C@H]2CCCO2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1 642813712 JVJJZWIZNYVCGD-LJQANCHMSA-N 451.523 5.330 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCN1C(=O)c1cc(F)cc(F)c1 643582418 YWCVQERLAACIKK-QFIPXVFZSA-N 458.549 5.157 0 40 JKAB COc1cccc(C(=O)N2CCOCCOc3ccc(C(C)C)cc3Cc3cccc(c3)C2)c1 643589403 RPYXQRVXTOWMIY-UHFFFAOYSA-N 459.586 5.461 0 40 JKAB O=C(c1cccc(-c2ccc(F)cc2)c1)N1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)O2 1848355862 NYRGVDAMTTYNCG-MHZLTWQESA-N 462.496 5.654 0 40 JKAB O=C(NCc1cccnc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 866855 NAAMWXVWGCFBEP-WBVHZDCISA-N 470.282 5.175 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 891319 JTGUZTCBZJBBNR-UHFFFAOYSA-N 489.572 5.146 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4cnn(Cc5ccc(F)cc5)c4)c3N2)cc1 900620 BTHMUQRTUWVHFQ-FGZHOGPDSA-N 480.494 5.191 0 40 JKAB COc1ccccc1-n1c(CNc2c(C)cccc2C)nnc1SCC(=O)NC1CCCCC1 907224 KVXQUYIDDNERBA-UHFFFAOYSA-N 479.650 5.046 0 40 JKAB O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)Nc1cccc(Cl)c1 924624 SBYCMSPNRVTCSE-UHFFFAOYSA-N 489.004 5.313 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@@H](C)CC5)c(C)c1 929568 GKHRLEKKABJBHY-LBPRGKRZSA-N 451.621 5.120 0 40 JKAB CC[C@H](C)[C@H](C(=O)Nc1nc(-c2ccc(Br)cc2)cs1)N1C(=O)c2ccccc2C1=O 1770318 XFICBEBXJSRJGX-ORAYPTAESA-N 498.402 5.222 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccc(Cl)c2ccccc12)c1cc(Cl)cc(Cl)c1O 1919973 TWQMBIJACCJZFB-UHFFFAOYSA-N 493.173 8.204 0 40 JKAB CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(OC)ccc1OC)c1ccccc12 1926240 ILWPSJLLSMNVQG-UHFFFAOYSA-N 497.569 5.669 0 40 JKAB CCOC(=O)c1c(Oc2ccc(C(=O)OC)cc2)nnc(-c2ccccc2)c1-c1ccccc1 1971309 DHYROFUUKOXFOC-UHFFFAOYSA-N 454.482 5.566 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1cc(Cl)ccc1Cl 2060717 ALYBIDKSEXOGRP-CAZKKTPXSA-N 499.191 5.897 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(C)c1)N(C(C)=O)c1ccccc1-2 2103868 RTVDWTQLUXSLQS-DEOSSOPVSA-N 464.591 5.582 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2cccc(O)c2)cc1 2214888 RFOWROFKZVYDHN-DEOSSOPVSA-N 475.928 5.257 0 40 JKAB CCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc(OC)c2)c2ccccc2)C[C@@H]1C 2250684 NQDOWQKQMNQWID-RBISFHTESA-N 470.613 6.789 0 40 JKAB CCOC(=O)CSc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCCC1)Cc1ccccc1-2 2295470 RIIYYCGEUSPPFZ-UHFFFAOYSA-N 474.626 5.621 0 40 JKAB biogenic COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 2353245 SUFWAWQQJRQOJZ-QFIPXVFZSA-N 482.517 5.248 0 40 JKAB COC(=O)c1ccc(Oc2coc3cc(OC(=O)c4ccccc4Br)ccc3c2=O)cc1 2404183 HBEUYJLNTSVSID-UHFFFAOYSA-N 495.281 5.354 0 40 JKAB biogenic CC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(N4CCC(Cc5ccccc5)CC4)c23)CO1 2405856 CGGFWVIKGCGUCA-HHHXNRCGSA-N 481.731 6.892 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 2441353 QWXXLVQEKQVKSQ-DEOSSOPVSA-N 494.374 6.205 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1cccc2ccccc12 2632259 APJFMWVLFDJSOW-UHFFFAOYSA-N 455.514 5.409 0 40 JKAB COc1ccc(-c2nnc(SCc3cccc(Br)c3)n2CCc2ccccc2)cc1 2645190 KBDMRSULCJDMAG-UHFFFAOYSA-N 480.431 6.251 0 40 JKAB Cc1cc(OC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)c(C(C)C)cc1Cl 2689856 MEJRAGVDAKVGGM-UHFFFAOYSA-N 484.685 6.855 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc2c1CCCC2 2737635 QEWLVHUOZJHHPL-HSZRJFAPSA-N 465.640 6.666 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1 2741504 MTRIDHZUPCIPLQ-MRXNPFEDSA-N 474.626 6.264 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3Cl)c2C(=O)OC)cc1 2889710 KALIDXDGAIJQRA-UHFFFAOYSA-N 464.370 6.550 0 40 JKAB Cc1nc2ccccc2c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C 3216570 VKKFSNXOOOSECO-UHFFFAOYSA-N 470.369 5.685 0 40 JKAB COc1cc(C=O)ccc1OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3243353 XJHYJDHEFRVADH-GXDHUFHOSA-N 458.901 5.633 0 40 JKAB CC(C)(C)OC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1 3323909 XGVKTSJMUFDVTI-UHFFFAOYSA-N 484.672 5.662 0 40 JKAB Cc1cc(-c2csc(NC(=O)c3cccc(C(F)(F)F)c3)n2)c(C)n1Cc1ccccc1 3421836 SUFLDFVHEOSWAO-UHFFFAOYSA-N 455.505 6.548 0 40 JKAB CC(C)C(=O)Nc1sc2c(c1C(=O)OCc1cc(F)cc3c1O[C@@H](c1ccccc1)OC3)CCC2 3431366 WJNZGWHTKRISFK-MHZLTWQESA-N 495.572 5.935 0 40 JKAB COc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1Cl 3644880 FTUZULNMZSEKMU-RUZDIDTESA-N 466.990 5.418 0 40 JKAB COc1ccc([C@@H](O)P(=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 3864896 ZOBOYBARNZZRMT-VEJPRNBUSA-N 494.653 7.834 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1cccc2ccccc12 4090589 JJKKSZDUJQWHFP-UHFFFAOYSA-N 458.930 5.823 0 40 JKAB Cc1cc(C2=N/C(=C\c3ccccc3OCCc3ccccc3)C(=O)O2)ccc1Br 8443247 VZDHQGIYBVYGCY-JWGURIENSA-N 462.343 5.724 0 40 JKAB COc1cccc(CSc2nc(-c3ccccc3OC)nc3c2Cc2c(CO)cnc(C)c2O3)c1 8589101 SRTSMWZUMHVERX-UHFFFAOYSA-N 487.581 5.345 0 40 JKAB COc1cccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3ccco3)C2)c1 8742868 CKHMAPWCHCUGJG-VWLOTQADSA-N 480.955 6.908 0 40 JKAB CCCC(=O)N(c1ccc2oc(C)c(C(=O)OC)c2c1)S(=O)(=O)c1ccc2ccccc2c1 8765825 URBCZSXIESROQB-UHFFFAOYSA-N 465.527 5.203 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1nnc(S)n1-c1ccccc1 8855437 HSKXZTUHGNFVQO-UHFFFAOYSA-N 489.095 5.547 0 40 JKAB FC(F)(F)c1cnc(SCC[C@@](F)(Br)C(F)(F)Br)c(Cl)c1 8873436 IITVYPSJIOSIIX-QMMMGPOBSA-N 481.481 6.284 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 8900161 BKESDZRROOXXPI-UHFFFAOYSA-N 495.406 7.867 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3cc(Br)ccc3OC)sc2c1 8903174 HECOWPPRFICMOD-UHFFFAOYSA-N 463.353 5.277 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2cccc(NC(=O)COc3ccc(C(C)(C)C)cc3)n2)cc1 8916703 IPDBFFFCCHAIRH-UHFFFAOYSA-N 489.616 5.712 0 40 JKAB CC1(C)NN=C(SCC(=O)N2c3ccccc3[C@](C)(c3ccc(Cl)cc3)CC2(C)C)N=C1O 8951280 ULPWHSSEFXPLJG-VWLOTQADSA-N 485.053 5.504 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 8952016 MDZKJHQSJHYOHJ-SXISEVPCSA-N 472.710 6.204 0 40 JKAB biogenic,in-vivo COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2ccc(Cl)c3ccccc23)cc1 9011900 WHUGQOPJJLXWKX-UHFFFAOYSA-N 456.929 5.958 0 40 JKAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1ccccc1-c1ccccc1 9157160 KYBOCUGNUSACTE-IBGZPJMESA-N 489.572 5.733 0 40 JKAB CC(C)c1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1 9225649 YAAOZYVXSCGWIK-SANMLTNESA-N 463.002 5.943 0 40 JKAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 9281465 LDXVWFULKHKEMT-NGXZDTIWSA-N 493.431 5.317 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2ccccc2C(C)(C)C)cc1 9292112 IDLACGCBJJZRDR-UHFFFAOYSA-N 456.586 6.229 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C)cc1 9295696 LSGFIHIJMTXXJV-MYYYXRDXSA-N 494.012 6.863 0 40 JKAB Cc1sc(NC(=O)CSc2nnc(-c3ccco3)n2CC(C)C)nc1-c1ccccc1 9329084 VXVJIHUFCRKFMK-UHFFFAOYSA-N 453.593 5.357 0 40 JKAB c1ccc(C2CCC3(CC2)Oc2ccccc2[C@H]2CC(c4ccc5c(c4)OCCO5)=NN23)cc1 9362740 KUJBBXCUFIJENV-UGGZBGRQSA-N 452.554 6.055 0 40 JKAB c1ccc(CN2CCC3(CC2)Oc2ccccc2[C@H]2CC(c4cccc5ccccc45)=NN23)cc1 9380035 VVNMFHBFXUABGX-GDLZYMKVSA-N 459.593 6.376 0 40 JKAB COc1cccc2sc(Nc3sc4c(c3-c3nc5ccccc5s3)CC[C@@H](C)C4)nc12 9381957 VCBVJRQLLLXARW-CYBMUJFWSA-N 463.653 7.512 0 40 JKAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 9445198 IWBOFNLTCDPHMA-INIZCTEOSA-N 465.600 5.265 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@H](C)Oc2ccccc2F)o1)c1ccc(-c2ccccc2)cc1 9516320 PDGKDICGJGWQGE-ROUUACIJSA-N 477.561 5.985 0 40 JKAB COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)c2ccc(OC)cc2)cc1 9578999 MLGNAKJFBRGKLW-KCWPFWIISA-N 487.600 5.048 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCC[C@H]2c2nc3ccccc3s2)C1 9583321 WOIGRSIGGOFFPV-PXNSSMCTSA-N 453.995 5.166 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)OCc3nnc(-c4ccc(Cl)cc4)o3)c2Cl)cc1 9634199 HHUZFOCBPDSUMT-UHFFFAOYSA-N 457.317 5.262 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(F)cc2)cc1 9679411 GVNNGOSCPVHPAW-SANMLTNESA-N 485.515 5.541 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCCOC(C)C)c1 9752027 QUZVYXUWZYEKSS-UHFFFAOYSA-N 497.642 5.411 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2C(=O)/C=C/c2ccc(OCc3c(C)noc3C)c(OC)c2)c1 9789305 DZPKRYVHEYYMSK-GPOLZQFCSA-N 492.572 5.273 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1 10003648 OZFNFYWDYGVVCT-OAHLLOKOSA-N 473.554 5.864 0 40 JKAB C[C@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10275876 DRHXTDJBWDJIOZ-GJZGRUSLSA-N 471.450 5.323 0 40 JKAB COc1ccc(Nc2nnc(SCc3nnc(-c4ccc(Br)cc4)o3)s2)cc1 10786485 QKDGBLBTLWNWGM-UHFFFAOYSA-N 476.381 5.395 0 40 JKAB Cc1nc(N)nc(-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O)c1-c1ccc(Cl)cc1 11865096 KIRNWPYNJRJKOX-UHFFFAOYSA-N 486.786 6.946 0 40 JKAB biogenic Cc1cc(NC(=O)C(=O)c2c[nH]c3ccccc23)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 12441852 SUNQYUUULRJJJL-UHFFFAOYSA-N 461.934 5.260 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C(=O)N(C)C)c3ccccc3)n2-c2ccc(C)cc2)cc1 12553392 DDKVYMHIXWPKFW-QHCPKHFHSA-N 458.587 5.173 0 40 JKAB CC[C@H](C)N(C(=O)CSc1nnc2n(-c3cccc(C)c3C)c(=O)c3ccccc3n12)[C@H](C)CC 12609671 XAQKZECNPFAGGF-KDURUIRLSA-N 491.661 5.168 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)NCc3ccc(C(F)(F)F)cc3)C2)c2ccccc12 12624305 PZIICJIBBDSUCJ-GOSISDBHSA-N 470.491 5.036 0 40 JKAB C[C@H]1CCc2c(sc3nc(COC(=O)c4c5c(nc6ccccc46)CC[C@@H](C)C5)[nH]c(=O)c23)C1 12624392 LPKYUWHVYPRSQK-CABCVRRESA-N 473.598 5.139 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1 12650728 UUJXUYGYVFOHKF-UHFFFAOYSA-N 477.005 5.961 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=O)Nc2ccccc2Cl)c1 12704771 OSBIERQBAHOPAC-UHFFFAOYSA-N 474.004 6.384 0 40 JKAB C[C@H]1[C@@H](c2ccccc2Oc2cccc(C(F)(F)F)c2)c2cc3c(cc2O[C@@]1(C)O)OCO3 12857466 MBCSENMNAYNPJH-NGSRUVMCSA-N 458.432 6.095 0 40 JKAB COc1ccc(NC(=O)[C@H]2CSc3c(sc(=O)n3Cc3ccccc3)[C@H]2c2ccccc2)cc1 12861476 VFUIHWYTLIJZDZ-GOTSBHOMSA-N 488.634 5.459 0 40 JKAB Cc1ncc(-c2ccc(NC(=O)[C@H](CC(C)C)NC(=O)c3ccc(Cl)cc3Cl)cc2)o1 12922305 XFKXWAGSJPLBJW-FQEVSTJZSA-N 460.361 5.740 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2C)c1OC 13026084 VRWINSDTHRJLFM-DEOSSOPVSA-N 462.546 5.052 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)Cc1csc(-c3ccccc3)n1)CC2 13076343 PXSDKPJZHRRIME-RUZDIDTESA-N 476.623 5.606 0 40 JKAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)c1ccc(Br)cc1 13114519 RAKOFTLIUKJAJZ-CQSZACIVSA-N 469.364 5.107 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13499034 UDLYVAWUSKNOEC-MUUNZHRXSA-N 498.675 6.036 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccnc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499553 IXLQONANSVQKRR-RUZDIDTESA-N 487.652 5.215 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13501085 PVNDRHNHNPJBHJ-DEOSSOPVSA-N 462.642 5.533 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13501156 LIXCSNAIIMCRGG-HSZRJFAPSA-N 450.631 5.254 0 40 JKAB COc1ccc([C@]23Oc4ccccc4[C@@H](c4ccccc4C)[C@@]2(C)C3(Cl)Cl)cc1OC 13541605 RWTZYLWRNWLSEF-SDHSZQHLSA-N 455.381 6.626 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1 13669389 AHMNALXHSXGRKS-IBGZPJMESA-N 450.604 5.584 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N(c1ccccc1)S(C)(=O)=O 13711415 JVAXDUXGIHEPIQ-KSUQMOORSA-N 466.647 5.338 0 40 JKAB COC(=O)CSc1nc(SC)nc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 13770196 PEQMNECBVNFNIE-UHFFFAOYSA-N 453.614 5.382 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(F)cc4)o3)[C@H]2C(=O)N1c1ccccc1 13776703 BMXLBVHMRKTPIY-UBFVSLLYSA-N 454.457 5.137 0 40 JKAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 13879541 IRERHBXLSOBDFK-UHFFFAOYSA-N 479.631 5.348 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)cc1 13960734 VEZZOZRRRWAHRP-UHFFFAOYSA-N 483.312 6.093 0 40 JKAB Cc1cc(-c2csc(-c3ccc(NC(=O)c4ccco4)cc3)n2)c(C)n1[C@@H]1CCS(=O)(=O)C1 14069868 KDHOBHXRKPKNBG-LJQANCHMSA-N 481.599 5.100 0 40 JKAB Cc1c(Cl)cccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 14269780 AFJOBUSTFWLCIP-JXMROGBWSA-N 465.789 6.742 0 40 JKAB COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1Cl 14273864 FTZIOZFJJAOJCX-UHFFFAOYSA-N 494.016 6.085 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 15783565 JBZLCDWYAXBKQP-FGZHOGPDSA-N 462.619 5.575 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 16134356 IUKUFHLMGPNVIC-PSUQPPDWSA-N 450.575 5.864 0 40 JKAB O=C(NC[C@@H]1CCC[C@@H](CNC(=O)Nc2cccc3ccccc23)C1)Nc1cccc2ccccc12 16544944 YYOPKGFDJRELPV-FGZHOGPDSA-N 480.612 6.743 0 40 JKAB Cc1ccc(CSc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1 16757997 TVWLJZLRBQCXDQ-UHFFFAOYSA-N 486.438 7.451 0 40 JKAB Cc1ccc(NC(=S)N[C@H](NC(=O)/C=C\c2ccccc2)C(Cl)(Cl)Cl)c(C)c1 16790893 OPLNQQPRTMPVLK-FYGXRCCRSA-N 456.826 5.116 0 40 JKAB COc1ccc([C@@]2(O)c3cccc(Cl)c3[C@@](O)(c3cccs3)c3cccc(Cl)c32)cc1 16949808 YMMWOIXDGZPPIO-RPBOFIJWSA-N 469.389 5.945 0 40 JKAB COc1ccc(CN2CCCN(Cc3ccc(OC)cc3OC)C2c2ccccc2F)c(OC)c1 19326108 DLCBGDBUFACSRB-UHFFFAOYSA-N 480.580 5.267 0 40 JKAB COc1ccc(Cl)cc1/C=C/C1N(Cc2ccccc2OC)CCCN1Cc1ccccc1OC 19326860 QVCOBYUZCCEMSB-DTQAZKPQSA-N 493.047 6.113 0 40 JKAB O=C(Nc1cccc(Br)c1)Nc1ccccc1C(=O)Nc1cccc(Br)c1 20246659 YHGAYAFBWXAJSK-UHFFFAOYSA-N 489.167 6.108 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)N[C@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1 20509665 OSXBWALBFHTUQW-OAQYLSRUSA-N 462.893 5.072 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 20533268 PIDIKGQVSUCSGW-TUGCOKMYSA-N 460.986 5.159 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1 20611229 JHDGMZXHUSEQMF-WYMLVPIESA-N 496.998 7.165 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1 21124062 YWJIWVUZIYQEHI-MDWZMJQESA-N 468.041 5.810 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)cc1 21273583 FBDYEMFWYWLJSC-UHFFFAOYSA-N 472.566 5.196 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(Cl)cc2)cc1 22276158 KOHSPYFOLDIUII-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCc1ccc(N2C(=O)C3=C(C2=O)[C@@H](c2ccc(SC)cc2)Nc2ccccc2S3)cc1 22565654 MBAKAZQPSVOZFN-HSZRJFAPSA-N 458.608 6.057 0 40 JKAB O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cc(Br)ccc1Cl 22569632 WKNMXEGTRDIPGM-UHFFFAOYSA-N 462.134 5.742 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(CN2CCCC2)cc1 22580017 DUEHWGAGINPAJN-UHFFFAOYSA-N 468.189 5.068 0 40 JKAB Cc1nc2sc([C@@H](c3cccc(Br)c3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 22626373 NLZILERRIQJSIN-OAQYLSRUSA-N 497.462 5.611 0 40 JKAB COC(=O)c1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)cc2-c2ccc(OC)c(OC)c2)cc1 22746388 RWQMCJXZPCXSBW-UHFFFAOYSA-N 488.540 5.086 0 40 JKAB Cc1ccc(C)c(NC(=S)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)c1 23182508 JDSSXESZIAALLY-CPJSRVTESA-N 482.694 5.742 0 40 JKAB O=C(c1ccc(F)cc1F)N1CCC(C(=O)N(CCc2ccccc2)Cc2cccs2)CC1 23294716 LYUBTRWCTNBEPD-UHFFFAOYSA-N 468.569 5.150 0 40 JKAB COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4ccc(C(C)C)cc4)c(=O)n31)c1ccccc1CC2 27095056 MCEBJYORIPFKJQ-PQRKSKNISA-N 492.644 5.451 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)no2)cc1F 27580156 YGQHSVJCOJXWPV-UHFFFAOYSA-N 479.533 5.505 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)c2cc(C)n(C)c2C)cc1Cl 33546596 XAOGDIREYZYDHU-NDENLUEZSA-N 483.977 5.257 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)C2=O)c1 33659176 LYFXRYNEFDDEFU-MYYYXRDXSA-N 486.593 5.866 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccccc2Cl)c(OCC)c1 34767541 OAMMWXDMGPBNKV-HSZRJFAPSA-N 485.005 6.086 0 40 JKAB COc1c(Br)cc(C(=O)Nc2ccccc2C(F)(F)F)cc1OCc1ccccc1 35103924 NNLUYZZGTKGUTA-UHFFFAOYSA-N 480.280 6.308 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cc5c(C)nn(-c6ccc(F)cc6)c5s4)cc3)sc2c1 35229257 WBXKFLHCHIDCQL-UHFFFAOYSA-N 498.608 7.372 0 40 JKAB C[C@@H](Oc1cccc2ccccc12)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 38754569 GXUYWICEBKXJGO-HXUWFJFHSA-N 451.566 6.774 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3cccc(C)c3)oc2NCc2ccc3c(c2)OCO3)cc1 39844661 PCYNYWMEIQILSX-UHFFFAOYSA-N 462.527 5.132 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1 40399541 LHGIVBBDKHYUJN-OAHLLOKOSA-N 486.359 5.008 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)cc1 40485762 WYJPPDSITSYYCB-JOCHJYFZSA-N 484.777 6.164 0 40 JKAB CCOc1cc(C(=O)Nc2nc(CN3CCC[C@@H](C)C3)cs2)ccc1OCc1cccnc1 43732097 HZRVFQYJNLRLPD-GOSISDBHSA-N 466.607 5.000 0 40 JKAB Cc1ccc(NC(=O)CCCNC(=O)c2nc(SCc3ccccc3Cl)ncc2Cl)cc1 46085562 QDOBIVFNKQSKSL-UHFFFAOYSA-N 489.428 5.533 0 40 JKAB CC1=C(C)[C@H](NC[C@@H]2CCCO2)N(C[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)C1=O 57211618 UKAOSFBZTLJMQZ-MBTOSLSFSA-N 478.721 6.094 0 40 JKAB O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)Nc1cc(Cl)cc(Cl)c1 59109414 WZPMWBUBEJFYFT-UHFFFAOYSA-N 494.094 6.094 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)N1CCCc2ccccc21 67207715 MBDROJXMXKLBMD-UHFFFAOYSA-N 481.325 5.086 0 40 JKAB Cc1c(Cl)cccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)NC[C@H]1CCCO1 67292512 APEOUNMMRXUNNX-ZLXSMEDCSA-N 475.770 5.298 0 40 JKAB CC(=O)N(c1nc(COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cs1)c1c(C)cc(C)cc1C 69930439 XUIFBGDEGCIGHT-FQEVSTJZSA-N 497.642 5.162 0 40 JKAB COc1cccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(C)ccc4[nH]c3=O)=NN2C(C)=O)c1 79098398 WMUSAHPFPILVKZ-VWLOTQADSA-N 451.526 5.210 0 40 JKAB COc1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc1 79193680 LGQYJBOHKNIAPF-ISKYRRHISA-N 478.541 5.324 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1cccc(O)c1)CC(=O)O3 85874687 YMBWRXAYJBJLRR-DCGFDDJFSA-N 464.514 5.021 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3cccc(F)c3)C2)cc1OC 89459877 SLIOHSRAUCWPDT-KRWDZBQOSA-N 473.298 5.190 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(O)=C2[C@H]1c1ccc(C)cc1 100425968 ITCRTGRDPHHZKY-WVXBCFDCSA-N 450.582 7.264 0 40 JKAB COc1ccc(-c2cs/c(=N/c3ccccc3)n2CCc2c[nH]c3ccc(OC)cc23)cc1 101379449 ZDXIRPJHLOZYJO-ORIPQNMZSA-N 455.583 6.190 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1ccccc1Cl 102656492 CAIWQXLXXVXLQY-MYUZEXMDSA-N 460.936 7.049 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1ccc(Cl)cc1 102707311 IWRYMFUIBSOYMV-DSITVLBTSA-N 454.913 5.544 0 40 JKAB COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 102723722 COLRNCLXYGUNNM-BHIFYINESA-N 469.324 5.053 0 40 JKAB O=C(O)[C@H]1[C@H](C(=O)Nc2ccc(Cl)cc2)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 104241687 AUEIDCNWVWJAST-WTVOAAGRSA-N 498.404 5.441 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccccc1SCC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104748301 OXLVZOYRDCGFOB-YGWSKSRPSA-N 492.729 7.219 0 40 JKAB COc1ccc(NCc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)cc1 107031633 GOXKRMGVWTUEDO-UHFFFAOYSA-N 462.771 6.311 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1ccccc1F 214336927 PAXZOWFKNHDRML-YBFXNURJSA-N 458.308 6.085 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 222819829 USIKETULIVEQRI-VWLOTQADSA-N 483.439 5.621 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)cc2C)cc1 222943765 CUCIFPUUSQDOGU-FQEVSTJZSA-N 462.615 5.474 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1C 223022561 NZHRKMRWFHMKCF-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 223065587 NOMCRCJQQYZYQN-OALUTQOASA-N 452.982 5.204 0 40 JKAB CC[C@H](NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223119684 VRESQYZZBBMNLS-QHCPKHFHSA-N 496.595 5.398 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223176365 MYKWQEKBQOAUJM-GOSISDBHSA-N 465.421 5.486 0 40 JKAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223426905 BSAWYLKTICEQMP-NDEPHWFRSA-N 486.999 5.952 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 223610351 YHVLTMUJYLUJDV-QHCPKHFHSA-N 461.071 5.605 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 223634745 RPEGEGZSWSRTNG-MRXNPFEDSA-N 453.435 5.088 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1 223666660 VUSATWBSMPCZKN-VWLOTQADSA-N 452.639 5.473 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 223728766 KFVZEOJCYAQWHB-RUZDIDTESA-N 499.438 5.457 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223876788 VRJREYNPXDIZNO-LBPRGKRZSA-N 462.204 5.396 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 223967281 NSHXXFXAMNBRCB-IBGZPJMESA-N 491.459 5.774 0 40 JKAB CC1CCN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)cn2)CC1 224022615 ZYYBUYKQMQRRCW-UHFFFAOYSA-N 459.059 5.006 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 224051852 BHGZDASHCYJCKD-CQSZACIVSA-N 455.813 5.521 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1C 224281689 ASUAPGURKQTENI-JWQCQUIFSA-N 469.566 5.834 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 224321165 HVESUVOYMXDNMB-RUZDIDTESA-N 497.466 6.091 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)cc1C(=O)N1CCC(C)CC1 224326706 MODPTIUEQYVWFY-UHFFFAOYSA-N 480.655 5.333 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224328951 KENJDAPIMYTPKK-JWQCQUIFSA-N 477.008 6.404 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1C 224928588 IIBYSRMBZNNNNF-SANMLTNESA-N 493.047 5.500 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224929743 URQJYBLKBDBAFE-AREMUKBSSA-N 466.666 5.505 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 224999221 ZJTXPZYKHMAOMD-MOPGFXCFSA-N 497.433 5.313 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 225135041 DVXCYUKBHSMBQD-HOTGVXAUSA-N 453.435 5.418 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 225248434 FGGIPSXTYYFCJF-QHCPKHFHSA-N 493.500 6.342 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225278363 ORVYUGUXTSMAMJ-IRXDYDNUSA-N 493.431 5.029 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 225357208 YRSXAPQUEMBIHV-NRFANRHFSA-N 485.452 5.699 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225523379 DSVWQIPGMNAXKN-HSZRJFAPSA-N 485.411 5.067 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225607428 ILIXIJAGQIWKMV-MRXNPFEDSA-N 485.839 5.748 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 225614459 LEVCKLJSCXFVDL-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225759832 LXPPNRDOJOXFCB-NDEPHWFRSA-N 472.629 5.095 0 40 JKAB FC(F)(F)c1cc(N2CCCCC2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225919425 ANAOIOLWEPQNCJ-UHFFFAOYSA-N 461.513 5.232 0 40 JKAB CCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 254519728 OWNHVLJNXHRURU-MMDNQHQTSA-N 457.743 8.143 0 40 JKAB COc1cccc2c1O[C@](C)(CCc1ccccc1)[C@H]1C[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21 257217058 CXFPUGRCYZZOEF-YFRGLCOOSA-N 493.644 6.182 0 40 JKAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4sc(-c5ccccn5)nc4C)C3)o2)cc1 257246741 IVPJSPLZZXIMBI-IBGZPJMESA-N 474.586 5.121 0 40 JKAB COc1cccc(OC)c1OCC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257342202 ZNNNBFVICMYXAI-HXUWFJFHSA-N 470.953 5.069 0 40 JKAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc2c(c1)CCCC2 260922554 HKQCWHGZSZLBTR-UKILVPOCSA-N 489.081 5.028 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)Nc1ccc(F)cc1 408577017 IBFBKZXIZATVEJ-UHFFFAOYSA-N 499.329 5.357 0 40 JKAB Cc1cccc(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccccc2)c1C 408628653 ZNADZGXCDWFBHY-UHFFFAOYSA-N 484.621 5.405 0 40 JKAB O=C(O)/C(=C/c1cn(Cc2ccccc2)c2ccccc12)Sc1nnc(-c2ccc(Cl)cc2)o1 408635263 YSHUOTNJBJOOHM-UCQKPKSFSA-N 487.968 6.611 0 40 JKAB COc1ccccc1Oc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1 408636998 FCLXRIFJIFKROE-PKOBYXMFSA-N 493.943 5.308 0 40 JKAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 408645148 HMFVRWUAYOSGOZ-CALCHBBNSA-N 493.774 5.062 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)Nc1ccccc1 408658020 KOGIHLZNUITZBH-OAQYLSRUSA-N 480.520 5.167 0 40 JKAB COc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2cccc(C)c2)cc1 408661770 CLXCJIGGXMYMLU-UHFFFAOYSA-N 476.529 5.087 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1S(=O)(=O)NC1CCCCC1 408675626 JWHIZMBTOYCRKO-UHFFFAOYSA-N 490.931 5.231 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)nc1-c1ccc(Cl)cc1 408697605 ILJPSGUMMYZIGP-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB COC(=O)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408704330 MBVRYKOFGXWXFI-XMMPIXPASA-N 480.973 5.153 0 40 JKAB COC(=O)c1ccc(NC(=S)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 408735989 ZJCQSSIDPKUJTC-UHFFFAOYSA-N 490.588 6.559 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1 408751187 XMLCHPBYCJPPAM-UHFFFAOYSA-N 459.552 5.136 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)S2)cc1 408773558 RWVFDAFGOMTMAJ-RISWYLRJSA-N 481.017 6.090 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc(C)cc1 408814171 RTCYESIXSUSNIC-WQRHYEAKSA-N 462.365 5.401 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc4c(c3)OCO4)c(Br)c2)C1=O 408820355 XCDJRBPQXKICJN-APSNUPSMSA-N 482.739 5.076 0 40 JKAB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2sc3ccccc3c2Cl)cc1C 408838452 FMNVHNZHSZYTTJ-UHFFFAOYSA-N 474.969 6.072 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)c1 408932442 XCARZPPBRSEBOM-UCQKPKSFSA-N 492.984 5.902 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21 409000420 YTTCBNVALQIQPO-PWLKQHPYSA-N 459.973 6.914 0 40 JKAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C 409092486 YYISDHZCGOAVEU-UHFFFAOYSA-N 454.905 5.596 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 409093508 AFNNJZXJNFNFGK-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB COc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccc(C)cc2)cc1 409118648 QDYWQUDRVSLGJG-UHFFFAOYSA-N 491.223 6.720 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc21)NCc1ccco1 409137641 WOZXBQQSWZTAEF-XYGWBWBKSA-N 499.592 5.220 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1OC(C)C 409142944 MCZQLCCICIVDFA-XSFVSMFZSA-N 490.419 5.914 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(C(F)(F)F)c3)C2=O)cc1Cl 409180606 XYYDIDALMULRQC-LZYBPNLTSA-N 454.857 5.342 0 40 JKAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1ccc(Oc2ccccc2)cc1 409196493 ZQOSBAATKGDJBI-ISLYRVAYSA-N 474.538 5.202 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc12 409231399 CWYLSCAVHIYEAA-FYJGNVAPSA-N 466.946 5.567 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3ccccc3OCc3ccc(Br)cc3)C2=O)c1 409241204 SATPUVFFMPSKNP-HYARGMPZSA-N 477.358 5.429 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 409264868 GRULGEYEIFDQSE-UHFFFAOYSA-N 450.604 5.480 0 40 JKAB CCOC(=O)COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCCC4)cc1Br 409337665 XIKHQYYUKMIORJ-UHFFFAOYSA-N 477.380 5.037 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)ccc2ccccc12 409365260 YELQKRNJWWQVPC-UHFFFAOYSA-N 460.603 5.710 0 40 JKAB Cc1ccc(-c2n[nH]c(O)c2C(c2cccc(Cl)c2)c2c(-c3ccc(C)cc3)n[nH]c2O)cc1 409367999 PLNJJFGOWUBKJE-UHFFFAOYSA-N 470.960 6.328 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 409371626 XNUDBXHVWAOROS-NRFANRHFSA-N 475.397 6.340 0 40 JKAB CC1(C)CCCN(CCC(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]5CCC(=O)[C@@]5(C)CC[C@H]43)C2)C1 504550854 GIIVITVBAYMKJG-XWVXACBUSA-N 457.699 6.022 0 40 JKAB COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C 575628994 CVPGTSZIDQGGGX-HXAYZCRUSA-N 488.709 6.325 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@@H](c4cccc(-c5ccccc5F)n4)C3)CCOCC2)cc1 2037845476 FCGQDGWDZVUKAH-JOCHJYFZSA-N 458.577 5.651 0 40 JKAB O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2ccc(Br)cc2)cc1 651190 AOTZUTZWZOGYQC-UHFFFAOYSA-N 462.347 5.525 0 40 JKAB COc1ccc(NC(=O)CCSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)cc1 920525 AVGWSHROBOIZDS-UHFFFAOYSA-N 463.481 5.301 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)cc1 971690 BSMHTNDUUBYMLV-UHFFFAOYSA-N 489.622 5.801 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 1093662 MSILEGLWLFAKTA-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3ccccc3c2=O)cc1OC 1329121 SUTPJBCLHWCAGY-UHFFFAOYSA-N 495.988 5.096 0 40 JKAB CC(C)c1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(Br)cc4)C3)n2)cc1 1360151 GLULTKYHSQZIPU-IBGZPJMESA-N 454.368 5.642 0 40 JKAB Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)NC4CCCCC4)ccc3c2=O)c1 1913259 BYRQRQFHRHFZAF-UHFFFAOYSA-N 489.490 6.049 0 40 JKAB Cc1cccc(Nc2nnc(-c3ccc(OCC(=O)N4CCCCC4)cc3)c3ccccc23)c1 2232095 OOQHFOMATPNWSF-UHFFFAOYSA-N 452.558 5.740 0 40 JKAB COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@]3(c3ccccc3)C2=O)c1 2233419 SOTFIHHJHUBBKJ-PVTPYKNESA-N 476.532 5.068 0 40 JKAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3 2265019 DLTFEMGBWYOIHC-HSZRJFAPSA-N 477.557 5.371 0 40 JKAB COc1ccc(/C=C/C(=O)N2c3ccccc3[C@](C)(c3ccc(C)cc3)CC2(C)C)c(OC)c1 2298821 HPWQKTIMJAGQPA-XYBKMLAYSA-N 455.598 6.547 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2cnccn2)cc1 2354696 JDJPZYZWXAVONK-UHFFFAOYSA-N 471.373 5.070 0 40 JKAB CCC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1[C@@H](C)c1ccccc1 2359477 FISRFJVSHHXVDN-SFHVURJKSA-N 484.581 5.375 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 2403285 XGUSWZOGRGKAFP-JOCHJYFZSA-N 476.554 5.332 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2-c2ccc(C)cc2)cc1 2446415 WHAONKQEHQQNBL-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1 2593091 KGYZHGREHVFKBP-BQYQJAHWSA-N 467.352 7.079 0 40 JKAB CCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1cn(CCCCN(C)C)c2ccccc12 2595886 HMKYGEUBUAGKMQ-UHFFFAOYSA-N 482.668 7.369 0 40 JKAB CCOc1ccc(-n2c(SCc3cc(C(C)=O)ccc3OCC)nnc2-c2cccnc2)cc1 2619888 AORGSTGJBVKEDF-UHFFFAOYSA-N 474.586 5.622 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)sc(CC)c1C 2645092 ZBHQUTSSNMMRFP-UHFFFAOYSA-N 484.647 5.044 0 40 JKAB CCCc1ccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)cc1 2808859 QHQKXBGSSXHMCD-UHFFFAOYSA-N 450.502 5.255 0 40 JKAB CCOC(=O)c1ccc(-c2csc(NC(=O)CSc3nc4cc(Cl)ccc4s3)n2)cc1 3215917 FBGSXZUVTXVQKZ-UHFFFAOYSA-N 490.031 5.981 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(SC(F)F)cc1)NCCc1ccccc1 3240502 VXEAPLMRKMXNMU-UHFFFAOYSA-N 497.596 5.095 0 40 JKAB Cc1ccc(NC(=O)[C@@H](OC(=O)/C(=C/c2cccs2)c2cccs2)c2ccccc2)cc1Cl 3266692 WDWDTDRFPLKBMU-VGBYGFDOSA-N 494.037 7.235 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 3296227 XBOWWBXNYBNANW-UHFFFAOYSA-N 485.996 6.991 0 40 JKAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)c1 3297787 AFQMSMWYYVXTSL-UHFFFAOYSA-N 497.595 5.532 0 40 JKAB O=C([C@H]1COc2ccccc2O1)N(c1ccc(SC(F)F)cc1)c1nc2ccccc2s1 3301459 FMWLIEQITBLHOJ-LJQANCHMSA-N 470.522 6.116 0 40 JKAB C[C@H](OC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)Nc1ncc(Cl)cc1Cl 3302387 KHKFEHKCIYELSE-AWEZNQCLSA-N 488.396 5.952 0 40 JKAB CCC[C@H](CNC(=O)CSc1nn(-c2ccccc2)c(=S)s1)c1ccc(Cl)cc1Cl 3302643 IICMEGABCYRUFL-CQSZACIVSA-N 498.526 6.762 0 40 JKAB CC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)nc1-c1ccccc1 3307236 TVOKJMWTQGAPCG-UHFFFAOYSA-N 491.594 5.374 0 40 JKAB Cc1cc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C)oc3c2)no1 3324930 JKEDVOFVNBBVMI-UHFFFAOYSA-N 482.492 5.875 0 40 JKAB CCc1cc2c(SCC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)ncnc2s1 3366004 YDCQWCNDFYSKIE-UHFFFAOYSA-N 476.652 6.570 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1)NC1CCCCC1 3533721 CLXCLOJYOWSSPR-UHFFFAOYSA-N 465.406 5.434 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)cc1 3653899 DJEQLASBIJMOEX-UHFFFAOYSA-N 493.562 5.760 0 40 JKAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1S[C@H](C)C(=O)Nc1cccc2ccccc12 6135643 XEZYHMHTYXSDPB-MRXNPFEDSA-N 499.562 6.201 0 40 JKAB Cc1ccc2c(c1)[C@@]1(Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN31)C(=O)N2 6162599 PGSMYNGYERQITO-XUZZJYLKSA-N 494.776 5.760 0 40 JKAB CC[C@@H]1CCCCN1C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 6632067 SXVVVGYHRLCGQG-YRGRVCCFSA-N 491.377 5.772 0 40 JKAB Cc1ccc(CSc2ncc(Cl)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2)cc1 8613720 WTXLQVWEVSXZLK-UHFFFAOYSA-N 473.023 5.022 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccccc3C)CC2=O)c(C)c1 8755635 INKNXWYDMQZXKI-DEOSSOPVSA-N 467.613 6.341 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2Cc2ccccc2Cl)CN1c1cccc(C(F)(F)F)c1 8828279 KNQIMMNFLHQVFS-QGZVFWFLSA-N 469.894 6.277 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2Cl)CC1=O 8871302 MDBSKJKQNNWRTG-IBGZPJMESA-N 475.976 5.688 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2cc(C)cc(C)c2)CC1=O 8871339 BWKJQRIDXJOADO-HSZRJFAPSA-N 483.612 6.041 0 40 JKAB CC[C@H](C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc(F)cc1)c1ccccc1 8877322 VCCKEZMSKOMMNY-UKILVPOCSA-N 463.549 5.542 0 40 JKAB CCCCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)nnc1-c1ccc(OC)cc1 8987313 UHRSNHBHPCJYGI-AWEZNQCLSA-N 462.978 5.666 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)NCCc1ccc(Cl)cc1 9095207 RFDPENXFJIBTRO-HHHXNRCGSA-N 471.988 5.424 0 40 JKAB Cc1ccc(C(=O)N[C@@H](CC(C)C)c2nc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCO3)cc1 9128211 JLNWYEZNXXATSN-QHCPKHFHSA-N 498.583 5.229 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2CCS[C@@H]2c2ccccc2F)nnc1-c1cccnc1 9220312 ILYIUDGSSUPNBL-XMMPIXPASA-N 491.617 5.143 0 40 JKAB O=C(Nc1cccc(Cl)c1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238346 JHWBULBPDIAAFG-VQTJNVASSA-N 465.941 5.135 0 40 JKAB CCn1c(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)nnc1-c1ccoc1C 9245753 CMBANGILLJVIBU-UHFFFAOYSA-N 496.614 5.025 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1cccc(Cl)c1 9296257 MIDYCBIMUCQZDI-UHFFFAOYSA-N 452.942 5.381 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccc(F)cc3s2)c1 9632846 IPSCKLWIZAPIHL-UHFFFAOYSA-N 489.981 5.162 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCc3cc(C)c(O)c(C)c3)nnc2-c2ccccc2F)cc1 9666171 GRXIYQYAZYGDHU-UHFFFAOYSA-N 476.577 5.113 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccc(Br)s1 9669943 XHKQPXBNYOOPRW-UHFFFAOYSA-N 471.405 5.187 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(N2CCCCC2)cc1 9672522 AVNHXSZDMDHRGC-INIZCTEOSA-N 453.637 5.451 0 40 JKAB COc1ccc(-c2cc(C3CC3)nc3sc4c(c23)N[C@@H](c2ccc(Cl)cc2)NC4=O)cc1 9805964 IUTRVLZVOIIHDT-HSZRJFAPSA-N 461.974 6.357 0 40 JKAB Cc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(Cc3cccs3)C2=O)cc1 9934003 ZIKOVIKHURUBQN-FQEVSTJZSA-N 453.951 5.076 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)Nc3nc4ccccc4n32)cc1 10035403 ZYPZOMHKBDWWCC-QHCPKHFHSA-N 478.474 5.991 0 40 JKAB CN(Cc1ccccc1)C(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10434180 LAECDGPTHIBIIW-UHFFFAOYSA-N 477.413 5.232 0 40 JKAB Cc1ccc(C(=O)OCc2ccc(C(=O)Nc3ccccc3)cc2)cc1NC(=O)c1ccco1 11300221 NVILAECQGIHVCN-UHFFFAOYSA-N 454.482 5.450 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]32C(=O)N(C)c3ccc(C)cc32)cc1 12124582 YLIVHOAWJHQCOP-JYFHCDHNSA-N 488.385 5.439 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)Nc1ccc(OC[C@@H]2CCCO2)cc1 12137135 CTKQTPSAKFCXAB-IBGZPJMESA-N 456.336 5.178 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(SC)cc2)cc1 12195929 DJXFIHAGOQDURC-ILBGXUMGSA-N 450.991 6.703 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 12319009 VOYNULGGQDAYBA-PJISXUAISA-N 498.619 7.011 0 40 JKAB COc1cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc(Cl)c1OCC(C)C 12603306 JFKMHBMHNZIPKJ-HXUWFJFHSA-N 462.377 5.290 0 40 JKAB CCOc1ccc(-n2c(SCc3cn4ccsc4n3)nnc2-c2cccc(Cl)c2)cc1 12659273 XINGZTHICQIYLU-UHFFFAOYSA-N 468.007 5.988 0 40 JKAB CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N[C@H](C)c3ccccc3)c(=O)cc21 12660637 UKDWAHQBWMMNNT-VGSWGCGISA-N 460.574 5.119 0 40 JKAB biogenic COc1ccc(C(=O)N(C2CCCC2)[C@@H](C(=O)NCc2ccccc2)c2cccs2)cc1OC 12705847 IFYKGJTWGPCHDR-RUZDIDTESA-N 478.614 5.208 0 40 JKAB Clc1ccccc1-c1noc(CSc2nnc(Cc3cccs3)n2C2CCCCC2)n1 12860600 QJFSOFRNYKCGQY-UHFFFAOYSA-N 472.039 6.431 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(C)cc4)N3C2=O)cc1 12882088 YIZPIKVEZBOFDH-AHWVRZQESA-N 479.536 5.136 0 40 JKAB biogenic Cc1cc(Br)c(NC(=O)CN(Cc2ccc(F)cc2)C2CC2)c(Br)c1 12913726 RVILVAGKLZOERI-UHFFFAOYSA-N 470.180 5.262 0 40 JKAB COc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc1OC 13030977 JQZKXICLIRYLEL-UHFFFAOYSA-N 457.574 5.081 0 40 JKAB CCCn1c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nnc1-c1cccc(C)c1 13112518 IDIWBXWUENVSDA-UHFFFAOYSA-N 450.530 5.619 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1c(Cl)cccc1Cl 13141106 TZTCZWAPICJVMH-UHFFFAOYSA-N 467.381 6.243 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C(C)=O)cc2)c1 13497954 BWOIJKKURJNSAN-MHZLTWQESA-N 490.625 5.335 0 40 JKAB COC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498087 TZLNVWMEDKLPPE-RUZDIDTESA-N 494.588 5.050 0 40 JKAB Cc1cc2cc(CN(Cc3cccnc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498871 BOXZXSSXCAOBHB-SANMLTNESA-N 485.636 5.041 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 13499310 MAMJCXFAKRTQHS-SANMLTNESA-N 482.588 5.008 0 40 JKAB CCCCCCOc1ccc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc1 13511704 YBYLLKLWFAVXEY-QFIPXVFZSA-N 464.027 5.129 0 40 JKAB CCN(Cc1ccccc1)[C@H](c1ccc(C(F)(F)F)cc1)c1nnnn1Cc1ccc(F)cc1 13561790 BWRIJHIOZBJMGU-HSZRJFAPSA-N 469.486 5.491 0 40 JKAB CCS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc21 13610509 NGRLHQYJEDMZHW-UHFFFAOYSA-N 452.601 5.192 0 40 JKAB O=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccccc1I 13634970 QCEUDPNDWCVEPL-UHFFFAOYSA-N 474.685 6.005 0 40 JKAB CCOc1cccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c1 13668263 BLJKXNRIYBYNFA-UHFFFAOYSA-N 493.412 5.611 0 40 JKAB CC(C)c1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 13668498 RNFRWNXLFWQBMC-QFIPXVFZSA-N 492.685 6.180 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@@H](C)Oc1ccccc1 13850063 VAJXWOKDADOFKY-CYBMUJFWSA-N 451.379 5.476 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OC(=O)c1cccc(C)c1 13924475 KDEVSBWQSBVWCS-MOSHPQCFSA-N 492.325 5.330 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1C 13937385 DKTDLXILTAQBNI-UHFFFAOYSA-N 480.442 6.220 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1cccc2c(NC(=O)Nc3cccc(Cl)c3)cccc12 13982621 YYYTZHNSNLHYQQ-UHFFFAOYSA-N 465.340 7.435 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(NCc2ccc(F)cc2)s1 14141424 CPIBEPKMGSECAL-CYBMUJFWSA-N 473.624 5.211 0 40 JKAB CC(C)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 14269776 FJRPOTMYAOCKFM-FMIVXFBMSA-N 459.398 6.903 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)C(C)C)CC2)cc1 14291124 JZGJWQCUXNBMHM-UHFFFAOYSA-N 458.002 5.076 0 40 JKAB CC1(C)C[C@@](C)(c2ccccc2)c2cccc3c2N1C(=O)[C@@]31SCC(=O)N1c1ccccc1 14671861 ZTGXDGPTYCSGSZ-NSOVKSMOSA-N 454.595 5.454 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(Cl)c1 15274956 YNJZSOXZPTVYPZ-UHFFFAOYSA-N 494.407 6.401 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCc1cc(=O)c2cc(C)cc(C)c2[nH]1 15865333 BSUMUYBCQNBIGB-UHFFFAOYSA-N 454.983 5.281 0 40 JKAB O=C(COc1ccccc1Cc1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 15912189 XEWJZEZPDOVKLK-VWLOTQADSA-N 470.956 6.281 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(C)C3CCCCC3)nnc2-c2ccccc2Cl)cc1 15981604 DVAVDJBQXZYKOA-UHFFFAOYSA-N 485.053 5.870 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](c1ccccc1)N1CCC[C@@H](C)C1 15981979 IYTJUHDUNCFUMJ-DVECYGJZSA-N 462.615 6.004 0 40 JKAB CCc1ccc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)n2-c2ccc(OC)cc2)cc1 16035723 ZPEHXSRTHZKZST-UHFFFAOYSA-N 478.017 6.495 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 16162367 CXXPSMMTYGRORS-UHFFFAOYSA-N 456.995 5.429 0 40 JKAB Cc1cccc(-n2c(-c3ccc(Cl)cc3Cl)nn(CC(=O)Nc3cccc(C)c3C)c2=S)c1 16769359 JWBYWBUDSKXPBI-UHFFFAOYSA-N 497.451 6.941 0 40 JKAB CC(C)N(C(=O)[C@H](C)Sc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)C(C)C 16832264 DIDYDHNCMJYZST-INIZCTEOSA-N 488.451 5.274 0 40 JKAB COc1cccc(-n2c(SCc3nc(-c4ccccc4C)no3)nc3ccsc3c2=O)c1 16843000 YRXYQXJQDUFAFE-UHFFFAOYSA-N 462.556 5.107 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2Cl)CN1c1ccc(Cl)cc1 16902890 RULIEVQNBUAMIH-XLIONFOSSA-N 496.394 5.304 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(Br)o3)n2)cc1Br 17821929 KDBLHOHZNALEGG-UHFFFAOYSA-N 458.131 5.189 0 40 JKAB CC(C)C[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccccc1 20488874 JGZNPYAVMGEYPK-WIOPSUGQSA-N 499.032 5.200 0 40 JKAB CCOc1ccccc1NC(=O)c1nnc2c(-c3cccc4ccccc34)c(CC)nn2c1C 20672776 UBGUUDRLJGKUMT-UHFFFAOYSA-N 451.530 5.466 0 40 JKAB O=C1Nc2ccccc2CC[C@H]1Sc1nnc(COc2ccc(Cl)cc2Cl)s1 20744919 BUNGLAFKAILICF-MRXNPFEDSA-N 452.388 5.470 0 40 JKAB CCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)cc1 20766403 MIWCIWDEJVXULY-UHFFFAOYSA-N 454.979 5.296 0 40 JKAB Cc1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)c(Cl)c1 21117667 RWUKXZRIDVSQDA-UHFFFAOYSA-N 486.018 5.085 0 40 JKAB CC1=CC(C)(C)N2C(=O)[C@@]3(S[C@H](C)C(=O)N3c3ccc(Oc4ccccc4)cc3)c3cc(C)cc1c32 21266996 QYOQYMDXNZXUMJ-KEEVHDRGSA-N 496.632 6.651 0 40 JKAB S=c1[nH]nc(-c2ccncc2)n1NCc1ccccc1OCc1ccc(Cl)cc1Cl 22110555 YOUTVWKMJRTDFO-UHFFFAOYSA-N 458.374 5.632 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 23534864 LWGJNMXVGMCWFB-UHFFFAOYSA-N 479.580 6.324 0 40 JKAB COc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)cc1 23888946 KKJHQRMTTHYUPS-UHFFFAOYSA-N 490.551 5.256 0 40 JKAB COc1ccc(-c2cc(NC(=O)CCn3cnc4c(C)cccc4c3=O)ccc2OC(F)F)cc1 24975799 FDJZIMJUJQGXKR-UHFFFAOYSA-N 479.483 5.011 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)cc1OC 32114942 IRSFTNXGBCYCQK-UHFFFAOYSA-N 471.623 5.013 0 40 JKAB COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1 32115261 UQEJWZPVQLCDLY-UHFFFAOYSA-N 473.888 5.562 0 40 JKAB Cc1cccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1 32115363 RMAXBCDRBRJQKB-UHFFFAOYSA-N 473.554 5.194 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCc2cc(=O)n3c(n2)sc2ccccc23)c1 32691765 SMSVBORAKWMYOP-UHFFFAOYSA-N 495.633 5.681 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1nc2ccccc2n1C(F)F 32879862 QDYXLZFROIYJGD-CQSZACIVSA-N 485.947 6.838 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccc(C)c(F)c4)cc3s2)cc1 33018488 XMJXPRMQCKJSTB-UHFFFAOYSA-N 496.589 6.127 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)/C(=C/c1ccccc1Cl)c1ccccc1 38753363 RCLGABOIHIRIDS-OQKWZONESA-N 490.972 5.110 0 40 JKAB O=C(C[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1cccc(OC(F)(F)F)c1 39964029 LXPXFBIFKUTIIB-QFIPXVFZSA-N 494.473 5.094 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2cccc(Cl)c2)cc1 44087264 AGPWQNIPUYBZQZ-UHFFFAOYSA-N 484.408 6.586 0 40 JKAB COc1ccccc1N(Cc1nc(-c2cccc(C)c2)oc1C)S(=O)(=O)c1ccccc1C 48989975 IZWWAPXWBZGHBF-UHFFFAOYSA-N 462.571 5.671 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3cc(F)ccc3Cl)nc3ccsc3c2=O)c1 67217069 QRBLBOFNEJMUDC-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(N(C(=O)OC(C)(C)C)C3CCCC3)nc2)cc1 72215571 RTBBRWVXFYJRPE-HSZRJFAPSA-N 485.650 5.600 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2cc3ccccc3n(CC(C)C)c2=O)S1 96117120 WOULCWZTVNBZRU-PGRDOPGGSA-N 480.634 5.164 0 40 JKAB Cc1ccc(C(=O)[C@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)c2ccco2)cc1 100151799 FVJCTUJDQHORGG-YGOYIFOWSA-N 465.299 5.125 0 40 JKAB aggregator CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C34C[C@@H]5C[C@H](CC(Cl)(C5)C3)C4)cc2)cc1 100739340 DIHHFVNTAAYRPO-RIZNVZOMSA-N 473.038 5.018 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccc(Cl)cc1Cl 101188904 XSFPOBGFHFHCGO-UHFFFAOYSA-N 457.386 6.156 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(O)=C2[C@@H]1c1cccnc1 101406699 UCTPCJLQWHNNDW-XJFCNFDWSA-N 479.624 7.520 0 40 JKAB COc1cccc([C@H]2C3=C(O)C[C@@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(=O)C2CC2)c1 101413219 NHXSVZUBFZGBBR-JHOBJCJYSA-N 478.592 6.964 0 40 JKAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl 206591636 JVGNGLKGFZYWOP-UHFFFAOYSA-N 484.046 5.301 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 222482836 WFYRILQESNTNEP-DEOSSOPVSA-N 485.024 5.098 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 223024765 PVYXIBZKMOSPMK-HHHXNRCGSA-N 493.047 5.303 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2ccc(C)c(Cl)c2)cc1 223165725 QEQHGSSHUGJVIW-FQEVSTJZSA-N 497.060 5.518 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)ccc2Cl)c1 223183113 ICWCCTROVFHMGX-QGZVFWFLSA-N 469.006 5.429 0 40 JKAB CCOc1ccc(N(Cc2ccc(C(=O)NCc3cc(CC)ccc3CC)cc2)S(C)(=O)=O)cc1 223376170 NZPSGUZDZXWFBS-UHFFFAOYSA-N 494.657 5.106 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 223399364 CNLVTJPWLJDRFZ-AREMUKBSSA-N 463.021 5.276 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1Cc1ccccc1 223401266 KCMJTDAFKRBABQ-RPWUZVMVSA-N 480.420 6.821 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 223471010 JACHRYGLGAXCSI-UFHPHHKVSA-N 456.630 5.401 0 40 JKAB Cc1ccc([C@@H](NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)c2ccccc2)cc1 223530173 YPYKYBKQXUUYCX-ULURBUQBSA-N 450.538 5.573 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 223585550 XZJBUGCCOUKICY-FQEVSTJZSA-N 453.385 5.397 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 223636372 WAXVJILGFDVYSY-XMMPIXPASA-N 487.402 5.451 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)c(C)c1 223686436 AZOYWDRTPDYFHC-NEKDWFFYSA-N 490.619 5.376 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223748908 AXSSCJZWACYVRI-XMMPIXPASA-N 475.098 5.914 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223807967 XUGJRFGAZFIDHU-LJQANCHMSA-N 459.055 5.358 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)ccc1Br 224040672 CHGHPMFJYRFCMN-INIZCTEOSA-N 495.845 5.122 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 224048967 RBWCILQVKMFKLA-KRWDZBQOSA-N 481.489 6.198 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1c1ccccc1 224158530 OKPBRFBSSZTZTL-GOTSBHOMSA-N 465.409 6.356 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224180635 AZCORCQVOMSBRK-HHHXNRCGSA-N 472.629 5.237 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 224355161 FWPOQFQMICDNTD-RUZDIDTESA-N 481.011 5.576 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1CSc1ccc(Cl)cc1 224389995 JLEPSSUPBLQDQV-UHFFFAOYSA-N 470.997 5.742 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224451355 FVRASLNWRUWSAM-HHHXNRCGSA-N 474.620 5.540 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(C)cc3)o2)c1 224527646 HHGLHSNRAACACW-LOSJGSFVSA-N 473.623 6.320 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 224646733 AQJMEJQTSFHBSB-HNNXBMFYSA-N 471.425 5.308 0 40 JKAB Cc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224783494 RJWZUAXQFCNVMF-NDEPHWFRSA-N 472.629 5.319 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 224895514 QIBZRTVZNQYUSJ-MUUNZHRXSA-N 489.059 5.972 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)CC1 224945108 HNBGFFYVEMBZJS-UHFFFAOYSA-N 483.362 5.186 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1Cl 224968914 ZKDDODFBWPZTPW-BJKOFHAPSA-N 494.041 6.665 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(C)cc1 225221285 YSCQEZQLUPUNPD-HXUWFJFHSA-N 489.454 5.250 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 225284037 NMDNADBQGFPMLI-DLBZAZTESA-N 467.462 5.726 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1NC(C)=O 225324439 BNPQFJUJQLXDCF-IZZNHLLZSA-N 483.597 5.016 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 225333875 KPCMYRJLXLCTJQ-LSDHHAIUSA-N 471.812 5.358 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225336158 WKMBQHTXOJKYQP-MSOLQXFVSA-N 479.448 5.828 0 40 JKAB COc1ccccc1Cn1c(SCc2ccc(C(C)C)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 225543687 YYRALERPPVJQQP-UHFFFAOYSA-N 495.648 6.864 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1 225554459 ZQFWOKXUUQYVDC-IZLXSDGUSA-N 495.652 5.436 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225602323 JEBPFSPTFPQSRC-CPJSRVTESA-N 471.085 6.292 0 40 JKAB CCN(c1ccc2sc(C(=O)NCCC3=CCCCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 225853712 VFXUIBBLBSMBDS-UHFFFAOYSA-N 482.671 6.045 0 40 JKAB CC1CCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)CC1 225975723 IGKVSUFBPRCFIQ-UHFFFAOYSA-N 478.493 5.818 0 40 JKAB Cc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@H]3C)c(=O)[nH]c2cc1C 229845298 AQMDXAXGJGWDIE-NIYFSFCBSA-N 468.605 5.177 0 40 JKAB O=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2)Nc1ccccc1 238881764 BGPYFUTVJQCLFC-DOWMQLCMSA-N 483.058 5.854 0 40 JKAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CN(Cc2cccc(Cl)c2)CCO1)N1CCCCC1 257218244 DCJKAUKGWKXLLL-VWLOTQADSA-N 477.432 5.046 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@H](c4nccnc4Oc4ccccc4)C3)CCOCC2)c1 257228611 FUODGXAIGJZHGZ-QHCPKHFHSA-N 471.601 5.340 0 40 JKAB CN(Cc1ccccc1)C(=O)CC1(COc2ccc(F)cc2)CCN(C(=O)CCC2CCCC2)CC1 257268485 MLWLRPLPXUHBSX-UHFFFAOYSA-N 494.651 5.832 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(F)cccc3F)ccc2Cl)c(C)c1 408546179 COWJRIKFSVZMAI-UHFFFAOYSA-N 450.894 5.288 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCCC1=CCCCC1 408636268 NCEYRCCEXYKIPP-UHFFFAOYSA-N 483.417 5.180 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc5ccccc45)C3)cc2)c1 408642064 NOIWMMIHVWZCPQ-HSZRJFAPSA-N 478.592 7.056 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408657041 MUDQJLSYDOYGDZ-LMHXZZLNSA-N 454.740 5.438 0 40 JKAB CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Br)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408687948 VJEGSDYQISXYDN-UXHICEINSA-N 487.781 5.001 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 408705967 RNPYVYJIKGEFFA-UHFFFAOYSA-N 462.921 5.161 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@H]1Cc3ccccc3[C@H]21 409000927 NYONPUUOAQJZKU-KJYTXNCISA-N 481.979 7.088 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 409014769 YLFRSHVVMGYLPH-NPRIEWAGSA-N 488.993 5.591 0 40 JKAB C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409024899 IULYDPLQVQBWOS-OAHLLOKOSA-N 479.385 5.579 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 409066265 HSPQKZRDSKYWPB-UNOMPAQXSA-N 494.382 6.012 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409099302 KYVGEHGRGIURGB-CAOOACKPSA-N 472.777 6.291 0 40 JKAB CCc1ccccc1NCc1cc(Cl)c(OCc2ccc(Br)cc2)c(OC)c1 409109729 JZTNSCOUTRZSTK-UHFFFAOYSA-N 460.799 6.865 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C1=O 409133708 MQKPRHRNRHBHJD-WOJGMQOQSA-N 482.783 5.364 0 40 JKAB Cc1cc(Br)ccc1NC(=O)Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S 409152572 JMABPBQNGYVPSZ-UHFFFAOYSA-N 488.407 5.373 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1Oc1nc(Cl)ncc1F 409165542 ZGMBTFBFDQGDSK-YBFXNURJSA-N 485.924 5.697 0 40 JKAB COc1ccccc1NC(=O)CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 409181828 FWPYVVJJWCNLMB-VWLOTQADSA-N 451.906 5.235 0 40 JKAB COc1cccc(C2=N/C(=C\c3cc(Br)ccc3OC(=O)c3ccc(C)cc3)C(=O)O2)c1 409189635 MANHFSRUDCDSRR-STZFKDTASA-N 492.325 5.330 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Cl)c1O[C@H](C)CC 409250032 PIZYROMISUZQBF-WMRWHDLOSA-N 499.995 5.010 0 40 JKAB Cc1c(Br)ccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)o2)c1C 409361645 QTEKBGKHMWLTRW-UHFFFAOYSA-N 490.423 5.882 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2C)c1 409410847 RDGLUNIETRAYDU-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3C)ccc2Cl)c1 409411440 WVIHCLGFXHITKN-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB COc1ccc(S(=O)(=O)n2nc(Nc3ccccc3Cl)cc2Nc2ccccc2Cl)cc1 575442961 LSWOTNDKDJGOLQ-UHFFFAOYSA-N 489.384 5.923 0 40 JKAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3cccc(OCCCn4nc(C)cc4C)c3)CC2)c(C)c1 585274120 WCOJQEPMPYHENZ-SSEXGKCCSA-N 491.676 5.382 0 40 JKAB C/C(=C\CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@@]45OC[C@]3(C(=O)C[C@]12C)[C@H]4CCC(=O)[C@@H]5C)C(=O)O 1565750585 MCUZNXISZNDGTB-QHHKUARRSA-N 470.650 5.610 0 40 JKAB CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2ccc(C)cc2)Cc2cc(F)c(F)cc21 2037885044 SQYLRQSJPIAEOX-UHFFFAOYSA-N 491.582 5.174 0 40 JKAB CN(CCc1ccccn1)C(=O)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 848468 WMMMFLBKJSLYGJ-UHFFFAOYSA-N 494.304 5.432 0 40 JKAB O=C(NCc1ccccc1)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 867003 OAQVYUSQNIXZQB-HZPDHXFCSA-N 452.839 5.266 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc1OC 878034 KDZCISKBPQPWJB-UHFFFAOYSA-N 486.597 5.023 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)Nc2ccccc2OC)cc1 884260 VJVDUVMTFUBQTG-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2Br)n1CC 886809 CTEQAJOTFQBXQH-UHFFFAOYSA-N 473.440 5.583 0 40 JKAB Cc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)cc2)c(C)c1 959990 XWMDFCHIELULSS-UHFFFAOYSA-N 473.960 5.030 0 40 JKAB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2cccc(Br)c2)c2cc(Cl)ccc21 990099 ZPKKFFWQMGNJTP-DEOSSOPVSA-N 484.777 5.418 0 40 JKAB Cc1cccc(CCN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)S(=O)(=O)c2ccc(F)cc2)c1 1222559 BPZPJRKYFUJLLE-UHFFFAOYSA-N 478.589 5.026 0 40 JKAB COc1ccc2cc([C@H]3CC(c4ccc(Br)cc4)=NN3C(C)=O)c(Cl)nc2c1 1302299 XTYQYFCBTBYZBW-HXUWFJFHSA-N 458.743 5.357 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327336 YUCMLOHMQXCKTM-UHFFFAOYSA-N 453.951 5.486 0 40 JKAB COc1ccc(CN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 1341678 YCJGVSVEPHUWND-VWLOTQADSA-N 464.537 5.260 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)c1 1783752 KDBVBBPEDUUMLI-QFIPXVFZSA-N 490.650 5.828 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)cc2)c1 1785798 HCZZRCKTUFSNJW-UHFFFAOYSA-N 473.960 5.030 0 40 JKAB CCC(C)(C)c1ccc(OC[C@@H](O)CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c(C(C)(C)CC)c1 1838882 ITCUJNFERKWPKY-AKFKNWHVSA-N 480.693 5.083 0 40 JKAB COc1ccc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1OCc1ccccc1F 2083884 AQPAKDGRQCNIRU-ZBKNUEDVSA-N 473.834 5.689 0 40 JKAB CCc1cc(=O)oc2c(C)c(OC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc12 2092902 KXKRDXHBBWAQGX-DEOSSOPVSA-N 485.536 5.107 0 40 JKAB biogenic CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(C)o1)Nc1ccc(Br)cc1-2 2104433 AAXPFBXOOMRBCO-LJQANCHMSA-N 475.412 6.378 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(-c3cccc(Br)c3)o2)sc2c1CCCC2 2138474 JPAZGGFIQAPEFB-UHFFFAOYSA-N 474.376 6.078 0 40 JKAB Cc1cccc(-n2c(SCc3ccc4ccccc4c3)nc3sc4c(c3c2=O)CCCC4)c1 2143365 CQOIGGGKVDAUCI-UHFFFAOYSA-N 468.647 7.080 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccs1)N(c1nc2ccc(C(C)C)cc2s1)C3=O 2196820 RGXBUPCZISHMTG-QFIPXVFZSA-N 472.591 6.646 0 40 JKAB Nc1ncc(-c2ccc(Cl)cc2)c(-c2ccc(OCc3ccc(Cl)cc3Cl)cc2O)n1 2219365 LHURRCJAGJQNEE-UHFFFAOYSA-N 472.759 6.638 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)n(-c2ccccc2)c2nc3ccccc3nc12 2283460 ULEBSPSASSUGRB-ISLYRVAYSA-N 462.509 5.402 0 40 JKAB CC[C@]1(C)Cc2ccccc2-c2nc(SCc3ccc(C)cc3C)n(Cc3ccccc3)c(=O)c21 2360058 SIVTUFYUELGKAD-WJOKGBTCSA-N 480.677 7.092 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)cc1 2720699 RXFINPSCSYGRQJ-UHFFFAOYSA-N 484.581 5.223 0 40 JKAB Cc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)c1cc(Br)ccc1Cl)CC(=O)N2 2724244 VGJHRHALCJKGNS-QFIPXVFZSA-N 469.766 5.595 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@H](C)c4cn(CC)nc4C)c3n2)s1 2794177 IGRXEYOJUKPFQM-GFCCVEGCSA-N 476.528 5.055 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4C)cc3N2)cc1OC 3012121 CGZXTVCCGLEOOU-OXJNMPFZSA-N 494.901 5.775 0 40 JKAB Cc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C(C)C)cc4)c(C)oc3c2)c(C)c1 3227522 HWJDGOGAOPEADJ-UHFFFAOYSA-N 471.553 6.651 0 40 JKAB CCOc1ccccc1NC(=O)COC(=O)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C 3273432 BWDKPIRATWHKTE-FQEVSTJZSA-N 472.891 5.376 0 40 JKAB O=C(CSc1cccc[n+]1[O-])N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 3296128 DKIDGIDWWUGRTM-UHFFFAOYSA-N 468.003 5.422 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccccc1OC(F)F 3361453 CWHYOAIOZJLZQI-UHFFFAOYSA-N 487.919 5.315 0 40 JKAB Cc1cc(C)n2nc(SCC(=O)c3cc(C)n(CCc4ccc(Cl)cc4)c3C)nc2n1 3412330 MDXYDJLBGMGYMX-UHFFFAOYSA-N 453.999 5.031 0 40 JKAB CCN(C(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1)c1nc2c(C)cccc2s1 3415270 BLMOSORLEXDIED-SFHVURJKSA-N 491.638 5.411 0 40 JKAB CCOc1cc(/C=C/C(=O)Nc2ccccc2OC(F)F)ccc1OCc1ccc(C(C)(C)C)cc1 3419964 WOOKMNLSMCXTDZ-GHRIWEEISA-N 495.566 7.215 0 40 JKAB CC[C@]1(C)Cc2ccccc2-c2nc(S[C@H](C)C(=O)N(c3ccccc3)c3ccccc3)[nH]c(=O)c21 3771760 HWRGDMGFKASBNL-PRAQEBQASA-N 495.648 6.506 0 40 JKAB CCCCCn1c(=O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(O)c2ccccc21 8397460 JEXBIPROIDELAV-UHFFFAOYSA-N 491.657 6.074 0 40 JKAB COc1ccc(-c2cc(OC(=O)c3ccccc3Cl)c3c(C)oc(C)c3c(=O)c2)cc1OC 8612826 BIPNZTFAYJLSFW-UHFFFAOYSA-N 464.901 5.967 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(Cl)c(Cl)c1 8831511 KBBQZAFEJUHAMT-UHFFFAOYSA-N 469.349 5.894 0 40 JKAB O=C(Nc1ccc(Br)cc1Cl)c1ccc(-c2cc3ccccc3oc2=O)cc1 8832295 DJUZKCVOEHBVFV-UHFFFAOYSA-N 454.707 6.128 0 40 JKAB CCOC(=O)c1c(/N=c2\scc(-c3ccc(Cl)cc3)n2-c2ccccc2)sc2c1CCCC2 8871586 RGQZCXSJEKMOQT-SGEDCAFJSA-N 495.069 7.209 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 9027305 ZQCQSCISQCTDOL-UHFFFAOYSA-N 491.060 6.924 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1cccc(Cl)c1Cl 9059399 IIQZWTDRRQXKJT-UHFFFAOYSA-N 484.330 6.299 0 40 JKAB Cc1cc(C)c(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 9064741 GYPVZMDGGPTORV-VMPITWQZSA-N 461.370 6.102 0 40 JKAB Cc1ccc2c(c1)C1=C([C@H](c3ccc(Cl)c(Cl)c3)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 9130776 UGHLUHMSMZINFN-PKTZIBPZSA-N 462.340 5.501 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(I)cc2)o1 9200408 TYMOYFHMSJZDDL-UHFFFAOYSA-N 485.734 5.034 0 40 JKAB COc1cccc(/C=C/c2nc3ccccc3c(=O)[nH]2)c1OCc1ccc(Cl)cc1Cl 9235716 OCEHCESQFAYTMC-ZRDIBKRKSA-N 453.325 5.988 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)c(C)c1 9238350 IZQFLZVMKBRDJT-VXKWHMMOSA-N 459.550 5.099 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(NCc1ccccc1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 9310566 IHRMUTXAWUQZGN-IZLMJLINSA-N 463.643 7.839 0 40 JKAB CCOC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)CC2CCCCC2)cc1 9391378 MHGPSBXZVCRQAA-RUZDIDTESA-N 495.616 5.356 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nc4ccc(Cl)cc4[nH]3)n2)c1 9466922 ZIXACGROJFGATO-UHFFFAOYSA-N 460.968 5.088 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(F)c(Cl)c2)c1 9584151 RQMOWVITBKUIBM-UHFFFAOYSA-N 471.312 5.349 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(Cl)c1 9594282 CKEBGNRTJDXQJG-UHFFFAOYSA-N 460.990 6.207 0 40 JKAB CCN(C(=O)Nc1cc(Cl)ccc1OC)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9607163 BIWNIIWIVVXQAZ-UHFFFAOYSA-N 470.038 7.578 0 40 JKAB COc1ccc(-c2nnc(SCc3nc(-c4ccccc4OC)no3)n2CCc2ccccc2)cc1 9778164 GSWMAIBKZPLQOE-UHFFFAOYSA-N 499.596 5.547 0 40 JKAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(CC)cc3)c(=O)c3cc(CC)ccc32)cc1 9855836 UZLGAOYWEHYRMG-UHFFFAOYSA-N 482.580 5.395 0 40 JKAB C[C@H](c1nnc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)cc1)N1CCCCC1 9952435 YTGHMDXLUWMAQJ-QGZVFWFLSA-N 464.570 5.296 0 40 JKAB O=C(CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)c1ccc[nH]1 9981898 YKWIHBHDRKTQSX-WOJGMQOQSA-N 474.344 5.820 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 10003039 MXBWIJXLQLFGKF-UHFFFAOYSA-N 465.918 5.312 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1NS(=O)(=O)c1ccccc1 10371463 DTYKMFPRMSWKJO-UHFFFAOYSA-N 491.613 5.111 0 40 JKAB CSc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)C(C)C)cc3)sc2c1 10830850 OOSWYZAGVMKKQO-UHFFFAOYSA-N 496.679 6.047 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 12193773 HUGVGHWDQKWRFI-XLJNKUFUSA-N 476.620 8.041 0 40 JKAB CCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OCC)cc4)=NN23)cc1OC 12194122 OAJZBHSYVZUAPS-VIZCGCQYSA-N 486.612 6.905 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2ccco2)cc1OC 12478843 NMEMNGQHXADEGS-SANMLTNESA-N 476.573 5.129 0 40 JKAB C[C@@H]1CCC[C@H](NC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)[C@@H]1C 12564686 LDDULYDQHBSECT-PWHSHALESA-N 466.626 5.360 0 40 JKAB COC(=O)CC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)cn1-c1ccccc1OC 12569736 XRYFFUZSMVOPHF-UHFFFAOYSA-N 465.358 5.079 0 40 JKAB CCOc1ccc([C@H]2N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C(=O)C2(F)F)cc1 12600251 SAGSIMYEOAWMDY-JOCHJYFZSA-N 450.510 6.394 0 40 JKAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4c(Cl)cccc4Cl)c(=O)c23)s1 12753857 PJDUNPMKTMOPEH-UHFFFAOYSA-N 450.372 5.440 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2ccc(CN3C(=O)CNC3=O)cc2)cc1 12933569 SGTBFASERQSRNM-UHFFFAOYSA-N 496.592 5.019 0 40 JKAB O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)NCc1ccc(Cl)c(Cl)c1 12957269 KHKHRROQBAQFBX-ONNFQVAWSA-N 481.206 7.209 0 40 JKAB O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccc(Cl)cc1Cl 13062704 FGJBZZJISZEHOD-UHFFFAOYSA-N 451.737 5.246 0 40 JKAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nn(CN3CCC(C)CC3)c2=S)c(C)c1 13071516 OEIFULLAJMXGPY-UHFFFAOYSA-N 456.659 6.454 0 40 JKAB c1csc(-c2nc(Sc3ncnc4sc5c(c34)CCCC5)c3c4c(sc3n2)CCC4)c1 13145873 ZHLGGSMNSFVYFX-UHFFFAOYSA-N 478.693 6.943 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2)cc1OC 13497915 MROZTZNOYMHWPL-AREMUKBSSA-N 478.614 5.141 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499561 ZRLXLMAMROESQU-XMMPIXPASA-N 464.658 5.563 0 40 JKAB Cc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)[C@H](c2nnnn2C(C)(C)C)C(C)C)cc1 13500216 ILKUMSBLCVSTCH-VWLOTQADSA-N 472.637 5.286 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500977 DQUXBSIBLYWJKW-VWLOTQADSA-N 486.664 5.554 0 40 JKAB Cc1cc(SCC(=O)O[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nc2ccccc12 13525419 QWFIUEGSCRZYBJ-RUZDIDTESA-N 460.530 5.698 0 40 JKAB Cn1c(CNC(=O)C2(c3ccc(Cl)cc3)CCCCC2)nnc1SCc1ccccc1 13565266 FJTZFUGQFVBFIC-UHFFFAOYSA-N 455.027 5.279 0 40 JKAB Cc1ccsc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)nc1-c1sccc1C 13566481 NMVPFOXJWTZPPA-UHFFFAOYSA-N 458.033 6.574 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c(C)c1 13647492 SPJBATBKWHMKFH-AREMUKBSSA-N 474.582 5.198 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 13673935 AYWRZWUCMZIEFY-MRXNPFEDSA-N 489.424 5.551 0 40 JKAB Cc1ccc(C)c(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccccc2Br)c1 13750393 YEDDSBXESHTIAW-UHFFFAOYSA-N 475.386 6.063 0 40 JKAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 13770821 PCHRNFDRVIKOHO-FKBYEOEOSA-N 453.325 5.353 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1I 13943195 MZJGCHJJZDEETA-UHFFFAOYSA-N 499.333 5.226 0 40 JKAB COc1cccc(Cn2nc(-c3ccc(OC)c(OC)c3)c(Cl)c2-c2ccc(OC)c(OC)c2)c1 13960577 QQNQFIHKUKMDIY-UHFFFAOYSA-N 494.975 5.962 0 40 JKAB CCOc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 14084585 QXORTCNEFVYTFY-LLVKDONJSA-N 471.888 5.927 0 40 JKAB O=C([C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1ccccc1)N1CCOCC1 14128516 FIQIVBIZCLDHTH-QFIPXVFZSA-N 483.037 5.406 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4ccccc4c3)c2C(N)=O)C1 14271574 SBWIXQYBCZNAOK-QGZVFWFLSA-N 465.644 5.278 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)ccc3O)nc2c1 14275165 YQJRGFZMUGXJLJ-UHFFFAOYSA-N 486.380 6.196 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1 14276542 FRJAZINHHXVFCX-INIZCTEOSA-N 487.691 5.160 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1 14277321 TUOFOYHUOKLNQM-INIZCTEOSA-N 498.446 6.215 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Oc1ccccc1)c1cc(Cl)ccc1Cl 14399088 JZKWTZLPITYBIK-UHFFFAOYSA-N 493.412 5.971 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NC(=O)C(Cl)(Cl)Cl 14405198 DTCQBDJRWQCQKT-UHFFFAOYSA-N 451.741 5.050 0 40 JKAB COc1cccc(C2(c3cccc(OC)c3)C[C@H]2C(=O)Nc2cccc(Br)c2)c1 15188713 MXHBPDOGJCSNQG-QFIPXVFZSA-N 452.348 5.411 0 40 JKAB C[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc(Br)ccc2OCc2ccccc2)N3)C1 15947780 AVXJPINBBBCVJI-FPTDNZKUSA-N 483.431 6.643 0 40 JKAB CN(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 16188148 YSACJBOIQQQMQX-UHFFFAOYSA-N 465.358 5.045 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1Cl 16284383 VNVWEJKDNVXIAS-UHFFFAOYSA-N 477.351 6.450 0 40 JKAB Cc1ccc(S[C@]2(CN3CCC[C@@H](C)C3)COc3cc(C)c(Br)cc3C2=O)cc1 16310870 OKVDLFGJKAENGO-MZNJEOGPSA-N 474.464 5.904 0 40 JKAB Cc1ccc2nc(-c3ccc(CNC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3)oc2c1 16348634 KWXFGSNOTRECCX-UHFFFAOYSA-N 487.353 6.756 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)N1C(=S)NC2=C(CCCC2)[C@@H]1c1ccc(Cl)cc1 16401251 OKHDYTPRLURSCL-IBGZPJMESA-N 453.416 5.442 0 40 JKAB Fc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 16401411 TVBVMRCUVLUGJX-UHFFFAOYSA-N 483.208 6.806 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2)oc1NCc1ccc(OC)cc1 16750885 REFYULCLOFIREK-UHFFFAOYSA-N 450.859 5.507 0 40 JKAB Cc1cccc(-n2c(CSc3ccccc3)nn(CC(=O)Nc3c(C)cc(C)cc3C)c2=S)c1 16769532 ANSBHVXYJICCFX-UHFFFAOYSA-N 488.682 6.568 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4[nH]3)[C@H](c3ccc(F)cc3)C2)cc1 16953452 QKXRIJVPDASAAS-QHCPKHFHSA-N 460.534 5.181 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2c[nH]c3ccccc23)cc1 17042206 IQIQEIVAYAXVJN-UHFFFAOYSA-N 469.570 5.463 0 40 JKAB Cc1cc(C)cc(Cc2cnc(NC(=O)C3=Cc4cc(Br)ccc4OC=C3)s2)c1 19809894 AIOVDBNVMBTPIP-UHFFFAOYSA-N 467.388 6.041 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)N[C@@H](C)c1ccc(Cl)cc1 20022370 SNEFQGXVUPXMGS-INIZCTEOSA-N 493.412 5.359 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1 20450741 FSSLFZYMOTZVHB-UHFFFAOYSA-N 491.657 5.588 0 40 JKAB Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc23)c1 20574175 VUBBWZBRSWQDSF-GDLZYMKVSA-N 499.636 5.147 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)cc3n2)cc1 20610050 OSSCUBWJTAWJRU-NTCAYCPXSA-N 454.461 5.480 0 40 JKAB CCCOc1cccc([C@H]2C(C(=O)OCC)=C(c3ccccc3)Nc3nc4ccccc4n32)c1 20672385 RXIXLPLLDSGRDO-SANMLTNESA-N 453.542 5.814 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(CC)cc1 21005615 DENGKTWYSCYWMB-AREMUKBSSA-N 453.542 5.597 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2s1 21595416 GDYZBBCWEVDQCX-UHFFFAOYSA-N 460.584 5.439 0 40 JKAB Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1 21595723 VALVLFYZIZNPSJ-JQIJEIRASA-N 479.561 6.590 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1 22532852 TXNFQHLQESTXDE-UHFFFAOYSA-N 452.004 6.306 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)COc1ccc(Cl)cc1Cl 22707375 BWZCNVHGJKERBG-UHFFFAOYSA-N 471.340 6.445 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)n(-c3nc(-c4cccs4)cc(C(F)(F)F)n3)n2)cc1 22712603 SYPQXNZMADTPEL-UHFFFAOYSA-N 476.527 7.360 0 40 JKAB COc1ccc(NC(=S)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1 22740855 STFLQUSOVVPDQS-UHFFFAOYSA-N 483.584 5.086 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C)c(O)c(-c2nc3ccccc3s2)c1 22820844 UFRXYXLVMZZNHH-UHFFFAOYSA-N 499.617 6.266 0 40 JKAB COc1c(Cl)cc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1Cl 27745667 XFGGEPFAYAPCLB-AWEZNQCLSA-N 497.227 5.138 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1cc2nc(N(C)C)n(-c3ccccc3)c2s1 31623973 XDMYEYMOBOYYDB-UHFFFAOYSA-N 476.602 5.380 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(OCc2ccccc2)cc1)N(CCCN(C)C)C3=O 32593442 ZLKJKJYZWRMULG-HHHXNRCGSA-N 482.580 5.177 0 40 JKAB CCOc1ccccc1[C@H]1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1C(=O)CC 32616819 CZGRFHSLLMMYOO-XMMPIXPASA-N 499.998 6.335 0 40 JKAB CCN(Cc1cccc(NC(=O)c2ccc(C3SCCCS3)cc2)c1)C(=O)C(F)(F)F 32832774 RDOZUBBAHNCNPP-UHFFFAOYSA-N 468.566 5.718 0 40 JKAB O=c1cc(CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)nc2sc3ccccc3n12 32910756 LNWCCMXCEGFAGV-UHFFFAOYSA-N 499.596 5.647 0 40 JKAB Cc1cccc(C)c1N1C[C@H](c2nc3ccccc3n2CCOc2ccccc2Cl)CC1=O 33004205 HGVDXKRRSXSWCS-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB OCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 34470098 QTMWXNFBOZZDCQ-UHFFFAOYSA-N 494.598 6.340 0 40 JKAB in-vitro C[C@H]1C[C@H](C)CN(CCC(=O)O[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1 35485018 UZYZRISMGTUDCJ-PHYDJZANSA-N 457.699 5.878 0 40 JKAB biogenic O=C(Nc1ccc(NC(=O)[C@H]2COc3ccc(Cl)cc3C2)c(C(F)(F)F)c1)c1ccoc1 40142382 OWUHAJAZDXGPII-CQSZACIVSA-N 464.827 5.394 0 40 JKAB Cc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1 41156200 XOJXPMJLFVLTCM-NRFANRHFSA-N 483.037 5.514 0 40 JKAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)c1ccc(C)cc1 44900282 FDOHCEKLSUMFLH-JOCHJYFZSA-N 483.461 5.111 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)cc3Cl)cc2Cl)cc1 44901885 DAHCTOAUVFRHHL-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 49872304 PZBGHZIQCYOWLL-YMHFVTRVSA-N 458.727 5.966 0 40 JKAB biogenic CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc5nsnc5c4)cc3n2)c(C)c1 57313129 HNIYPRAXSDMIJN-UHFFFAOYSA-N 471.590 5.141 0 40 JKAB Cc1cccc(N(C)C(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)c(C)c2)c1 57426356 OKYZYFFCWGSLFE-UHFFFAOYSA-N 463.628 5.187 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57642012 QPAAJYNHUVGIJB-AREMUKBSSA-N 484.648 5.790 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)N1CCCc2ccccc21 58960052 JRPSHKJCQSLWLD-UHFFFAOYSA-N 463.912 5.887 0 40 JKAB Cc1cc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)ccc1Br 59401658 WMQIQHPZNHXNGM-UHFFFAOYSA-N 478.434 5.328 0 40 JKAB Cc1ccc(OCc2nnc(SCc3c(C)[nH]c4ccccc34)n2-c2ccccc2)cc1C 59417510 JNLIMGCOAZMCAC-UHFFFAOYSA-N 454.599 6.545 0 40 JKAB Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3ccc(F)c(F)c3)c(=O)c12 67260460 FCIJCEXWNLCCAR-UHFFFAOYSA-N 470.888 5.463 0 40 JKAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1ccccc1C(F)(F)F 67292464 MYMAZZDIHLNZDE-XCOBICIUSA-N 495.295 5.355 0 40 JKAB Fc1ccc(Cl)c([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c1 72332639 TUVCAQYURZFPFX-RBBKRZOGSA-N 457.730 6.484 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2nc(SCc3ccc(C)cc3)nc2N1 80324663 WJAANTABULTMTR-XMMPIXPASA-N 467.598 5.806 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccc(N(c3ccccc3)c3ccccc3)cc1)CCC2 95950271 UJXDXADVLARHIN-GYHWCHFESA-N 482.583 8.280 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N[C@H](c4ccc(Cl)cc4)C3=C(O)C2)cc1OC 100426474 PXUJBQLAIXQWMM-DNOBIOAJSA-N 460.961 6.986 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(Br)cc1 100519894 YEJQQBPJHJVILR-BIPCEHGGSA-N 490.195 5.227 0 40 JKAB COc1ccccc1C(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 101008096 SNQCRYOJHWMDPS-OAQYLSRUSA-N 457.921 5.248 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)C(c4ccccc4)c4ccccc4)cc3)C(=O)[C@H]2C1 101974375 FDDSJPQUUFAILR-DQEYMECFSA-N 451.522 5.270 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1 102511954 SGGUBRGRTLZBKL-WUMKDDEVSA-N 492.497 6.031 0 40 JKAB CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1cccc(OCc2ccccc2)c1 102642512 MMYLSAWIYYFTEG-SSEXGKCCSA-N 480.608 7.468 0 40 JKAB CC1(C)CC2=Nc3ccc(C(=O)c4ccccc4)cc3N[C@H](c3ccccc3Cl)C2=C(O)C1 104087359 GDGKTRVJYNLDSK-AREMUKBSSA-N 456.973 7.442 0 40 JKAB O=C1S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1 106686702 WWIJIKFMAPDBBA-CFRMEGHHSA-N 476.960 6.719 0 40 JKAB Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2cccc(C)c2)cc1 107811285 XZNMDRYTSUBEOD-UHFFFAOYSA-N 472.614 5.811 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@@]21C 118930724 JTBDYRSHSZVOOZ-KYKVAOMQSA-N 470.782 8.940 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 222501287 LDHWQYAKXISNDF-HSZRJFAPSA-N 461.071 5.853 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 222532208 KFDUZPGHLUIBAG-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222585421 LODRSKBJYULEPC-MUUNZHRXSA-N 486.656 5.403 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c2cccc(C)c2)cc1 222914310 PDPURZVHMCRLDO-QFIPXVFZSA-N 476.642 5.255 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 223017821 GDTALGHLTIVGKL-LJAQVGFWSA-N 486.656 5.267 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 223033088 KZTHRKZRFAQRFG-DEOSSOPVSA-N 456.630 5.851 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 223358414 PUKSIXOMJALUDT-RBJSKKJNSA-N 456.630 5.401 0 40 JKAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223436796 SAYXYFPFGJWCGG-HHHXNRCGSA-N 479.020 5.651 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 223455285 FRWOSTBZEZGBPK-SANMLTNESA-N 478.633 5.144 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 223527526 NMOYSQBOEWVXTR-IBGZPJMESA-N 485.839 5.748 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 223539993 FXVJUCKXQSIFCA-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(OCC)c(OCC)c1 223646709 XDVZUUIFAWSYHA-RUZDIDTESA-N 482.665 5.449 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1 223758929 KWRJXQSOBKLLNM-AJTFRIOCSA-N 476.592 5.068 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223805402 SRTOVKBTNRVBNE-QHCPKHFHSA-N 492.019 5.177 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223832504 BUCSWKBIIOUETD-SFHVURJKSA-N 475.054 5.058 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 224112065 CPBAJXWMQPMYIQ-MUUNZHRXSA-N 488.697 5.703 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)ccc1Cl 224183817 UOOHQIYLJMXMBX-SANMLTNESA-N 493.047 5.582 0 40 JKAB COc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1COc1ccc(-c2ccccc2)cc1 224223706 GGJYTBYLDONHAO-UHFFFAOYSA-N 466.537 6.152 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224226271 QCNMAGRDSVLLEE-IZZNHLLZSA-N 453.615 5.429 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 224328969 FMQHLKQZYVCXDT-RUZDIDTESA-N 466.984 5.188 0 40 JKAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224399456 JDCOYMYABQQKJQ-UHFFFAOYSA-N 477.973 5.379 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1cccc(Cl)c1 224489391 ILECJISDTIZTPQ-UHFFFAOYSA-N 478.745 6.472 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224529412 APXOPIIGLOMPHZ-KAYWLYCHSA-N 468.626 5.734 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 224584195 FNWIEZVOEZVWER-DQEYMECFSA-N 485.565 5.534 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccc(C)c(C)c1 224622305 ZAYPAVOAIRRGSC-UHFFFAOYSA-N 481.592 7.112 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 224640977 MNQRVSBRPXNKOK-QHCPKHFHSA-N 461.433 5.445 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)c1cccc2ccccc12 224686228 GNYNMYONFYIING-UHFFFAOYSA-N 450.604 5.116 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)c(OC)c1 224797441 ZMAVGQPICRXZPC-RRPNLBNLSA-N 499.640 5.138 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1 224866362 HZZRTNCRHYDPMN-UHFFFAOYSA-N 484.584 5.616 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1C1CCCCC1 224867106 PZUIWBOESFAGRZ-RPBOFIJWSA-N 481.065 6.541 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224903520 LHUXTFLMILJSTJ-HNNXBMFYSA-N 499.841 6.195 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 225029361 LABLZNQULWHTAB-FCHUYYIVSA-N 467.978 5.608 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 225236914 GKPRREAYVJTMKL-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 225305492 BPDOMWHYNLWTJL-RUZDIDTESA-N 485.455 6.413 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1 225335848 YMDJEKPRAOVIKS-LOSJGSFVSA-N 455.587 5.232 0 40 JKAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 225380922 BSCSZAMEHMLRMM-FQEVSTJZSA-N 458.624 5.089 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1 225560744 BRCNHGJZMPPITB-SVBPBHIXSA-N 487.673 5.562 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(-c2ccccc2)c1 225561016 SLJAQHZXBVHXTO-NSOVKSMOSA-N 495.652 5.436 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccccc1 225643861 WQKGGHBPYXDKSY-DEOSSOPVSA-N 467.034 5.208 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 225747401 LCGQFWPIZMTPLY-YWZLYKJASA-N 469.384 5.233 0 40 JKAB CC1CCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)CC1 225970402 NUXKGTIIIJJONJ-UHFFFAOYSA-N 478.710 5.112 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)N1c2ccccc2Sc2ccc(Cl)cc21 226363789 QGSJEYGYSVNWNS-JXMROGBWSA-N 498.818 8.750 0 40 JKAB COC(=O)c1c(C)n(C(=O)c2ccc(-c3ccc(Br)cc3Cl)o2)c2ccccc12 226766391 SBGHIYAECNSXLT-UHFFFAOYSA-N 472.722 6.101 0 40 JKAB CN(CCCc1nc(N2CCCC[C@@H]2CCc2ccccc2)ncc1C(=O)O)c1ccccc1 257337717 YUBXFARCWRNAOF-XMMPIXPASA-N 458.606 5.236 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2cccc(Cl)c2)cc1 408693850 GADFLPAKFJUCIY-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3cccc(Cl)c3)nc2-c2ccc(Br)cc2)c1 408697229 GIFVPMQNLWLMII-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Br)cc3)n2)c1C 408698141 LKUKUCWMZGTMBX-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3c(C)cccc3Cl)nn2-c2ccc(C)c(Cl)c2)cc1 408698253 OGIAOJOMRAVUHA-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(Nc1cccc(F)c1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1 408698287 OSRAARMYCVAFJU-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2ccc(Cl)cc2)cc1 408699068 RHIQUBCGIPJINW-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704015 IKLQLHOIIVBDFH-RUZDIDTESA-N 480.973 5.138 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704859 UNMAZBMKWQSBHJ-HSZRJFAPSA-N 491.827 6.673 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 408719929 HQUSENUNBNJUOF-OIOCTNRISA-N 491.587 5.801 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1ccc(C(=O)Nc3cccc(Br)c3)cc1)C2=O 408723006 YWNLZWHJKPGLTC-FDDCHVKYSA-N 455.352 5.017 0 40 JKAB CCOC(=O)C1=C(C)N(C)C(SC)=N[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1 408732331 UPCHVSQEMRQQOH-QHCPKHFHSA-N 454.592 5.207 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(OCc4ccccc4F)c(Cl)c3)C2=O)cc1 409030027 BRATWKWCIBBPBQ-IWIPYMOSSA-N 497.975 6.482 0 40 JKAB CCCCOc1ccc(C2=N/C(=C/c3ccc(OC(=O)c4ccco4)c(OC)c3)C(=O)O2)cc1 409055797 DVXOMXOSMUBYKB-HMMYKYKNSA-N 461.470 5.031 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2ccccc2)c(C)c1 409055839 BKJYCLADECVIPA-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccccc1 409095186 HKUMUFUJIVQUNJ-UHFFFAOYSA-N 468.932 6.004 0 40 JKAB CCc1sc2nc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n(-c3ccc(C)cc3)c(=O)c2c1C 409109691 JJIMJRREQFQRBB-IAGOWNOFSA-N 469.676 5.508 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(CC(=O)NC3CCCCC3)c12 409140098 PWDDNJLJQUOARO-BKUYFWCQSA-N 453.608 5.097 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 409174415 SMUJVQHJJGSQSV-DEOSSOPVSA-N 454.954 5.548 0 40 JKAB Cc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)O2)cc1Cl 409207056 ZRCBVYMAAIYLTC-SSDVNMTOSA-N 472.755 6.879 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O)c1ccccc1 409226806 VREHOEKHBCMEDS-UDWIEESQSA-N 457.429 5.885 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4cc(Cl)ccc4C)C3=O)c[nH]c12 409340997 CZKDWKCHEANYKZ-OCKHKDLRSA-N 453.951 5.367 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)Oc3ccc(CC)cc3)n2CC)c1 409365341 YMFFDIMFGYKOHL-SFHVURJKSA-N 496.633 5.298 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1 409366667 UIBQRWLLSBIXHQ-KQWNVCNZSA-N 460.555 5.694 0 40 JKAB Cc1ccc(C(=O)NCCSCc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccccc1 409411267 VSABBBYLWBOZPX-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB O=C(Nc1cccc(NC(=O)c2cc3c(nc2O)CCCC3=O)c1)Nc1cccc2c1CCCC2 518745438 BXMHHAWRCTUXSU-UHFFFAOYSA-N 470.529 5.081 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(Br)s1)c1cn(CCC(C)C)c3cccc(c13)N2 524731752 JOLLENTYXTZZBL-JOCHJYFZSA-N 498.446 5.712 0 40 JKAB biogenic O=C(O)c1ccc2c(c1)CN(C1CCCCC1)CCCCCCCN2C(=O)COc1ccccc1 2037949752 ZXZJBEPCHSBFNK-UHFFFAOYSA-N 478.633 5.896 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 865728 PCJIUEFIPGMTKO-SWLSCSKDSA-N 460.403 5.876 0 40 JKAB Cc1ccc(OCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(Br)c1 1828685 NHIOOHBJNZKCKV-UHFFFAOYSA-N 483.793 6.257 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccccc1Cl 1948660 SCQBDCBPLWKNGY-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB Cc1ccccc1NC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(Cl)c2)sc2c1CCCC2 2186028 ASHSAZHBQLTGHA-INIZCTEOSA-N 469.006 6.247 0 40 JKAB aggregator CSc1nc2sc3c(c2c2nnc(SCc4ccc5ccccc5c4)n12)CC(C)(C)OC3 2211522 FZMPCJIGWXSFPF-UHFFFAOYSA-N 478.668 6.358 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2cccc(Cl)c2)cc1 2211998 JRKZXOUKHQAOTA-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1 2214189 RBFKPTNYWHLBMC-UHFFFAOYSA-N 498.395 5.071 0 40 JKAB COC(=O)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 2353248 SUFWAWQQJRQOJZ-JOCHJYFZSA-N 482.517 5.248 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(O)c(OC)c3)sc2c1 2439725 YWXQLLNZXKCXEC-QHCPKHFHSA-N 484.533 5.429 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1 2451605 AZQPEOHYHRWESX-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c1C 2634208 RYOHAWUCFVPLSK-LJQANCHMSA-N 475.614 5.295 0 40 JKAB COc1cc(CC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc(OC)c1OC 2637403 WUGVYBJJPXHKBC-UHFFFAOYSA-N 460.555 5.684 0 40 JKAB CC(=O)Nc1cccc(Oc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)c1 2650065 SJCXCCGHZZSUTR-UHFFFAOYSA-N 482.030 6.876 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1Cl)Nc1ccc(F)c(F)c1 2655175 NJENXTUJLHOOMR-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(F)cc2)n2ncnc2N3)c(OC)c1OC 2707400 XUKVYBLFZXKJAH-BJKOFHAPSA-N 486.503 5.003 0 40 JKAB CCOc1cccc(C(=O)Nc2ccc(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)c1 2744279 MJNMYKWBPXSUKN-UHFFFAOYSA-N 477.520 6.398 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4Cl)cc3N2)cc1OC 3012158 LVFLAGQWYLUHLN-DNVCBOLYSA-N 480.874 5.466 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(C)ccc4C)c3N2)cc1OC 3012523 NZJIIHLQIHDXMC-GHTZIAJQSA-N 474.483 5.430 0 40 JKAB O=C(O)c1cccc(NC(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)c1 3144052 WRJUAWXAECLUHS-UHFFFAOYSA-N 450.494 5.408 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(C(C)(C)C)cc2)nnc1-c1ccncc1 3221063 TXKGBPYFSDOTFA-UHFFFAOYSA-N 492.048 6.319 0 40 JKAB O=C(Nc1ccccc1Cc1ccccc1)c1ccccc1CSc1nnc(-c2ccccc2)o1 3294560 BFWYBSAQFYGKMI-UHFFFAOYSA-N 477.589 6.872 0 40 JKAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 3298432 ISUOXDOGBBZHLY-FNORWQNLSA-N 466.371 5.518 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1ccccc1-c1ccccc1 3334122 SMHJAPGKWLQSHY-UHFFFAOYSA-N 462.574 7.406 0 40 JKAB C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 3375961 XJYCORNHNNFWBB-KBPBESRZSA-N 464.422 5.316 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)N(c2ccc(SC(F)F)cc2)c2nc3ccccc3s2)c1C 3380325 ZWJLEEBTCMTSNF-UHFFFAOYSA-N 471.554 6.737 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C2CCCCC2)cc1Br 3441911 CDFOHXPKEUWJHE-UHFFFAOYSA-N 467.429 5.023 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)c1 3466394 USYNMDWVYZHEBU-GOSISDBHSA-N 491.638 5.445 0 40 JKAB O=C(Oc1ccc(C2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 3635617 ZZVSIRZCAYUXBC-UHFFFAOYSA-N 486.593 6.303 0 40 JKAB CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1 4121903 DEVZLAXHVCNHKF-UHFFFAOYSA-N 453.995 5.179 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cccc(Cl)c1 4121907 FAZYYSJNPFXCEJ-UHFFFAOYSA-N 460.386 5.270 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 4273445 MDZKJHQSJHYOHJ-JZPFIWAXSA-N 472.710 6.204 0 40 JKAB biogenic,in-vitro O=C(c1ccc(Br)cc1)[C@H]1[C@H](c2ccccc2)[C@@]12C(=O)c1cccc3cccc2c13 8438823 SONHMVPVNIZQRC-CLCZQPDDSA-N 453.335 6.333 0 40 JKAB CC(=O)c1ccc(N2C(=O)C(c3ccccc3)=C(c3ccccc3)O[C@@H]2c2ccc(Cl)cc2)cc1 8452111 LBNXHPOIOPEDQL-SSEXGKCCSA-N 479.963 7.173 0 40 JKAB CCOC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 8583020 URWMOOQDPAIZCO-UHFFFAOYSA-N 460.965 5.520 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c1C 8766871 VDGGTTRRMKGXJC-UHFFFAOYSA-N 475.639 5.674 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)c4cccc5c(Cl)cccc45)ccc3Cl)nc2c1 8831920 MWZLYVWTRFJYJN-UHFFFAOYSA-N 461.348 7.770 0 40 JKAB Brc1ccc(-c2nc(-c3ccc(Sc4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1 8854014 BDKRFAJYXWZKAO-UHFFFAOYSA-N 483.434 8.324 0 40 JKAB COc1cc(C)c(CSCC(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)cc1OC 8879281 NHDCCKUYOKDGOF-UHFFFAOYSA-N 481.614 5.149 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8893892 MECQHGCYCQMKNC-UHFFFAOYSA-N 482.801 6.643 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc(-c2ccccc2F)o1 9016111 LATPTXJAYJNMFM-UHFFFAOYSA-N 475.476 6.160 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CCN(Cc2ccccc2F)CC1 9063547 VCVKVDLVGAZHNR-UHFFFAOYSA-N 450.941 5.561 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC 9088101 KYKUELNNNAKNPK-DEOSSOPVSA-N 487.519 5.643 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1 9099315 NGNMOEXKGYADCM-ZDUSSCGKSA-N 468.629 5.944 0 40 JKAB CCOc1ccc([C@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2Cc2cccnc2)cc1OCC 9124534 IUKUPHGUXQUYKE-MHZLTWQESA-N 498.583 5.337 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)cc2)cc1 9284614 ZNSRRDHZVBFKMW-UHFFFAOYSA-N 474.966 5.034 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 9296078 AITRTUQTXCUAMI-OYKKKHCWSA-N 492.431 6.601 0 40 JKAB Cc1sc2nc(-c3cccnc3)nc(NCc3ccc(S(=O)(=O)N4CCCCC4)s3)c2c1C 9335641 WPPCMMCQMHCKNP-UHFFFAOYSA-N 499.687 5.218 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1Cc1ccccc1 9355566 GPQSPCOUBUFKKO-NDEPHWFRSA-N 483.398 7.887 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)[C@@H]1COC(C)(C)O1 9494607 RFBPCRPOQNGDCR-YNPXIAFVSA-N 488.646 6.604 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCC(=O)c3ccc(Cl)cc3)ccc2C)cc1 9539797 NGKKISLLGHCRSB-UHFFFAOYSA-N 486.977 5.059 0 40 JKAB Cc1c(NC(=O)[C@H](C)Sc2nc3ccccc3n2C2CCCCC2)c(=O)n(-c2ccccc2)n1C 9593362 NXDYOSPVXGNYDI-IBGZPJMESA-N 489.645 5.459 0 40 JKAB O=C(COC(=O)c1cc(-c2ccncc2)nc2ccccc12)Nc1nc2c(F)c(F)c(F)cc2s1 9631009 UNBFAIYTSYYJLX-UHFFFAOYSA-N 494.454 5.119 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3cccs3)o2)cc1 9662052 GOICNOKGKCAAFC-FQEVSTJZSA-N 476.583 5.277 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N[C@@H](c1ccccc1)c1cccs1 9664525 GYNPZCNNXZRCLA-FQEVSTJZSA-N 452.630 5.401 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(OC)cc2OC)cc1 9679278 NTLZNEMZWAPWJQ-MHZLTWQESA-N 497.551 5.329 0 40 JKAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1cccnc1 9689919 APWVROYJGLADJF-SQJMNOBHSA-N 497.668 6.089 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)o1 9870444 AUNKKOPFFMONKY-KGLIPLIRSA-N 472.567 5.270 0 40 JKAB CC(C)(C)c1ccc(C(=O)NCC(=O)O[C@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 10000320 PJWDQAXEIOAEHA-VWLOTQADSA-N 463.961 5.535 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cccc(Cl)c4)cc3)nc2c1 10119711 KHIOBHLHHCPRJG-UHFFFAOYSA-N 455.739 6.725 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3o2)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187203 YRTRZGKVLYQHBX-QGZVFWFLSA-N 487.990 5.002 0 40 JKAB COc1cccc(Oc2cnc(N)nc2-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O)c1 11866365 RWGKKDXXZFXDRQ-UHFFFAOYSA-N 484.339 6.118 0 40 JKAB biogenic CC(=O)c1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)cc1 12274493 KPGNVACISIHZER-UHFFFAOYSA-N 471.904 5.492 0 40 JKAB O=C(c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl)N1CCC(Cc2ccccc2)CC1 12498068 GFHYDKOWFMLZJY-UHFFFAOYSA-N 486.996 5.375 0 40 JKAB CC(C)c1ccc(NC(=O)CS[C@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 12568583 KCIAUDGCAZNXOT-MRXNPFEDSA-N 463.628 6.208 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccnc1SC 12616987 UTZAWMDGVZYODL-UHFFFAOYSA-N 477.405 5.724 0 40 JKAB Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5C[C@H](N=[N+]=[N-])CC[C@]5(C)[C@@H]4CC[C@]23C)cc1 12658371 UDEIYWGLDYMJJT-SOEOQSDNSA-N 471.667 6.791 0 40 JKAB biogenic Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2Cc2ccccc2)c1 12694105 HHRGWQXWVCHLOK-UHFFFAOYSA-N 493.430 5.795 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)oc(C)c1C(C)=O 12784860 BZKJJWSFDBGIGE-UHFFFAOYSA-N 495.582 5.370 0 40 JKAB CC(=O)Nc1ccc(-c2csc(NC(=O)Cc3nc(-c4ccccc4)oc3C)n2)c(F)c1 12823369 UAFMEUTXIMDPFX-UHFFFAOYSA-N 450.495 5.052 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CN(C)CC(=O)Nc4c(C)cc(C)cc4C)[nH]c(=O)c23)cc1 12860140 OJPALDNORIVKKF-UHFFFAOYSA-N 474.630 5.264 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 13095586 IABGYLZTDOXJBI-HFESIUDZSA-N 476.686 6.630 0 40 JKAB CC(C)(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1 13098821 AMVOVWWTIVUQMA-UHFFFAOYSA-N 491.440 5.917 0 40 JKAB CCCCO[C@]1(c2ccc(C)cc2)NC(SCC(=O)NCC(C)C)=NN=C1c1ccc(C)cc1 13133774 URWUWKWCSLCTTR-MHZLTWQESA-N 480.678 5.142 0 40 JKAB CCN(CCNC(=O)c1ccccc1NC(=O)c1ccccc1Br)c1cccc(C)c1 13149897 QQBVYRFZYBDFRZ-UHFFFAOYSA-N 480.406 5.266 0 40 JKAB COCc1nn2c3c(nnc2c1-c1ccc(Cl)cc1)C(=O)C[C@H](c1cccc(Cl)c1)C3 13639358 GLBFUVUEJVPRNX-OAHLLOKOSA-N 453.329 5.157 0 40 JKAB C[C@@H]1CCc2c(sc3nc(-c4ccc(OCc5ccc(Cl)cc5Cl)cc4)[nH]c(=O)c23)C1 13894714 VNPSCOLCQVMGFI-CYBMUJFWSA-N 471.409 6.662 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 14153268 AGDBXSFUVWHPMH-MHZLTWQESA-N 486.618 6.457 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 14197859 WFUJZMMFJCKLCG-CYBMUJFWSA-N 474.995 5.223 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5ccccc5c4)cc3n2)cc1 14270932 KNCOQGGALIQJPO-UHFFFAOYSA-N 465.582 5.571 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 14272941 WWXMFOKPXALUMU-XNJYKOPJSA-N 458.739 6.555 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)cc1C 14665133 GXDANMFKQOAUGQ-HXUWFJFHSA-N 480.630 5.808 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15963747 FDCQBIGOWIASBF-UHFFFAOYSA-N 470.978 5.559 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1 15982376 GVWKVYILUMYCMG-XJABCFGWSA-N 491.600 6.636 0 40 JKAB CCOc1cc(C(=O)Nc2cc(-c3nn4c(CC)nnc4s3)ccc2C)cc(OCC)c1OCC 16162653 JYMUYOVFWLDETN-UHFFFAOYSA-N 495.605 5.172 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccc(Cl)cc4)ccc3o2)cc1 16691955 OYFVUVFVHQXPNN-UHFFFAOYSA-N 481.961 5.439 0 40 JKAB COc1ccccc1N(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1cccs1 16694801 XRFHKCHYBPPYBD-UHFFFAOYSA-N 494.594 5.383 0 40 JKAB Cc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2Cc2ccccc2)cc1 16711523 PHZHKEQPZKPDNW-ZIADKAODSA-N 466.610 5.604 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1CCc1ccccc1 16735954 HWZONPWUFQJSQG-JOCHJYFZSA-N 450.321 5.888 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(Cl)cccc3Cl)nnc2-c2ccccn2)cc1 16789491 JAVSOUQBEUZGPE-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB COc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cccc(Cl)c2)cc1 16954080 NYVPTQVMLQACTR-UHFFFAOYSA-N 490.972 5.260 0 40 JKAB C[C@@H](NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)C12CC3CC(CC(C3)C1)C2 17355811 DSDDENNKIUPQFO-ASXFNGKXSA-N 473.455 5.022 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 19820410 DZFYRTRXPZCHED-RPWUZVMVSA-N 473.960 5.314 0 40 JKAB Cc1cc(C)cc(OCc2nnc(SCc3nnc(-c4ccc(Cl)cc4Cl)o3)o2)c1 19928370 POHMVIIHHJYEAD-UHFFFAOYSA-N 463.346 5.915 0 40 JKAB O=C(Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(-c2cc3ccccc3oc2=O)cc1 20143647 HETAXSSPLNUDOS-UHFFFAOYSA-N 471.896 6.118 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 20239956 FMIPUAJJAUXPBQ-UHFFFAOYSA-N 486.965 7.066 0 40 JKAB O=C(OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccc(C(F)(F)F)c1 20365196 KVCRNBUESCNOSR-UHFFFAOYSA-N 452.782 5.598 0 40 JKAB S=c1[nH]nc(-c2ccncc2)n1NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl 22111081 MEAOBRYMHFWYKF-UHFFFAOYSA-N 492.819 6.286 0 40 JKAB CCOc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCc1cccs1 22111322 NWNOHIVXOAZWMZ-UHFFFAOYSA-N 468.604 5.399 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N(Cc1nc(-c2cccc(C)c2)no1)C1CCCCC1 22256566 SEGITDFZGNGLPE-UHFFFAOYSA-N 475.998 5.231 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22430232 QHBXZNRZZHQGDD-HHHXNRCGSA-N 494.657 5.411 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1 22742454 PGDLBNOPJKHMIB-UHFFFAOYSA-N 484.987 7.237 0 40 JKAB CCOc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CC)CC2)cc1 23292169 CLSQDBSQSPLLCD-SANMLTNESA-N 477.674 5.743 0 40 JKAB CCOC(=O)c1ccoc1CSc1nnc(-c2ccc(OC)c(OC)c2)n1C1CCCCC1 23564152 BZLDRENXSONNPH-UHFFFAOYSA-N 471.579 5.530 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1 26124574 RHIKOUUGQVAKSY-UHFFFAOYSA-N 463.324 6.548 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12)Nc1ccc(Cl)cc1 27489049 SMMFNXOQWZNFGR-LJAQVGFWSA-N 491.978 6.672 0 40 JKAB CCCS[C@H](SCCC(=O)N(C)C)c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1 27644060 BWHZNDREKNKZPV-RFVXKRILSA-N 485.118 7.412 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2CN(C)Cn2ncc(Cl)c(Cl)c2=O)cc1C 28787823 XBFNJITYRDPROS-UHFFFAOYSA-N 468.388 5.109 0 40 JKAB COc1cc(C)c(Br)cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1 31904056 SHDPVRAWRMLFBO-UHFFFAOYSA-N 460.393 5.157 0 40 JKAB Cc1cc(NC(=O)c2cccc(I)c2)ccc1NC(=O)c1cc2ccccc2o1 32111920 CBFSJPIHUUOPMN-UHFFFAOYSA-N 496.304 5.850 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3Cl)sc2c1 32118788 UHNJMNRVCJUXRS-JXMROGBWSA-N 464.443 6.472 0 40 JKAB O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)c1cccc(CN2CCCC2=O)c1 32768194 XMPUFGKOEBHVEI-UHFFFAOYSA-N 465.625 5.975 0 40 JKAB COc1ccc(-c2nnc(SCc3nc(-c4ccccn4)no3)n2-c2ccccc2C(C)C)cc1 32777045 WZHHKGGYYLCORD-UHFFFAOYSA-N 484.585 5.804 0 40 JKAB C=CCc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(OC)c1OCc1cccc(F)c1 34799816 AKJMWZIXDZBJHK-LPYMAVHISA-N 490.487 5.237 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)cc1 35047627 DIWPHWXMASNSSP-BPXKWBHBSA-N 486.399 5.269 0 40 JKAB O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 35646358 MTGYHWULTIPHKW-ZDLGFXPLSA-N 483.298 7.164 0 40 JKAB COc1ccc(-n2c(-c3sc(Nc4ccc(Cl)cc4)nc3C)nc3ccccc3c2=O)cc1 40913373 PYSBXTJFECVYIU-UHFFFAOYSA-N 474.973 6.223 0 40 JKAB S=C(NCCc1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccc2nccnc2c1 58268767 NMIFJOGONNZKPL-VWLOTQADSA-N 472.017 5.552 0 40 JKAB COC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 59227814 DGUSCWOBCHGNMP-DEOSSOPVSA-N 495.000 5.031 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1)NCc1ccco1 59489600 QJPIMOSFNRGOPR-UHFFFAOYSA-N 492.409 5.857 0 40 JKAB Cc1ccc(C)c(NC(=O)Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)c1 67207332 LGKRUNDPBVSKCK-UHFFFAOYSA-N 451.324 5.223 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(Br)cc2)nc2ccsc2c1=O 67209180 VTBDWNVGSXHYFO-UHFFFAOYSA-N 486.416 5.249 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nc3ccsc3c2=O)c1 67216994 UGXAALTWFQOFHQ-IBGZPJMESA-N 477.655 5.294 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2c(-c3ccccc3)c[nH]c2c1=O 67239926 IEOOQJMYOMQBOU-UHFFFAOYSA-N 484.984 5.715 0 40 JKAB O=C(Nc1nccs1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(F)c(Cl)c1 67295319 IPNXSZMXUVFNLW-MOHJPFBDSA-N 478.730 5.929 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@@H]4[C@H](C[C@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C1 70687997 CVKZWRTYHCDWTE-RDBMPJHZSA-N 472.666 5.544 0 40 JKAB biogenic CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 70691972 YMEBDYSQHZKCMW-MSRYOSNVSA-N 484.721 7.065 0 40 JKAB biogenic CCc1ccc(OCc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)n2Cc2ccccc2)cc1 89286394 ZBRPFVZUWKEUOG-UHFFFAOYSA-N 497.624 5.076 0 40 JKAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c12 100764188 MTNONFBNNHZHJD-KDURUIRLSA-N 471.594 5.681 0 40 JKAB COc1ccc(-c2cs/c(=N/c3ccccc3OC)n2CCc2c[nH]c3ccc(Cl)cc23)cc1 101379426 YAKAQDLUTUUTSJ-KDJFERLWSA-N 490.028 6.844 0 40 JKAB COc1ccccc1NC(=O)CC1=C(C)/C(=C\c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 101466461 KOANBNHXEKADHU-ALVANARCSA-N 461.558 5.928 0 40 JKAB COc1ccc(-c2csc(C3=C(O)CN(c4ccc(Br)cc4)C3=N)n2)cc1OC 102724811 WTOLGRXKKAXHAN-UHFFFAOYSA-N 472.364 5.356 0 40 JKAB CSc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)c1 104258942 QNLPEBIMOMVAJU-LQNCWFGHSA-N 492.038 5.360 0 40 JKAB CC1(C)CC[C@@]23CC[C@]4(C)[C@@H](CC[C@@H]5[C@@]6(C)CC[C@@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O 105367687 BVJDDPRBYGBPKD-HPVCMHDKSA-N 456.711 6.764 0 40 JKAB Clc1cc(Cl)c(NN=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c(Cl)c1 107531121 DTAXELSSNDZOPI-UHFFFAOYSA-N 489.840 7.731 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 108240224 HNTZVYWOHIQVAW-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)cc1 110703617 XYBLLIMHQNJEFX-JCMHNJIXSA-N 496.430 6.447 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@]1(C)CCC(=O)O1 118921839 RVZSDYIRDJLCRT-ODLHRSJVSA-N 476.657 6.887 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc(Cl)c1OCC 214410398 KBEIAKGDIBLNJB-GIJQJNRQSA-N 486.804 6.681 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4cccc(C)c4)C3=O)cc2)cc1 214607401 CEHKFDOVGFIQMX-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 222542822 VECSNSRGSJSCLC-HHHXNRCGSA-N 477.048 6.194 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1 222674061 MMTGFNQBVPIVIZ-HSZRJFAPSA-N 499.836 5.031 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1NC(=O)C(C)C 222897840 PFVPOOVIGDGFHG-UHFFFAOYSA-N 466.934 5.476 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 223296999 MKXXDTHTBAHIHP-IGKIAQTJSA-N 472.629 5.237 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)ccc1C 223354440 HIMGKZZIHQYQCN-LEAFIULHSA-N 486.656 5.545 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 223362886 UJQBCZMQAZAFKF-JOCHJYFZSA-N 477.070 5.304 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 223537270 IYLXIJIPXCHKPJ-OAQYLSRUSA-N 499.479 6.088 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223546358 PYZVXNOLTXEGDD-GOTSBHOMSA-N 479.531 5.459 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 223741317 TYKDWHHWXMCOON-NEKDWFFYSA-N 490.619 5.540 0 40 JKAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2cccc3cccc1c23)[C@H](C)C(=O)NCC(C)C 224136805 KEWNFSNGMAOUGL-JOCHJYFZSA-N 485.628 5.078 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)cc1 224189399 CRSJNQFMMHKXIB-DNQXCXABSA-N 455.539 5.305 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 224243953 IVTNPMZJWBOINU-HNNXBMFYSA-N 471.812 5.215 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1C 224282565 GFYUDGWGFUTDQH-FTJBHMTQSA-N 474.029 7.097 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n(-c2cccc(Cl)c2)c1C 224422098 PRDOEITYSFJEJR-CLJLJLNGSA-N 491.035 6.767 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1ccncc1 224456468 AKMNREYYDFFMQE-DQEYMECFSA-N 474.033 5.774 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224519222 XTYDMRSUYPDJLB-JOCHJYFZSA-N 481.489 5.806 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 224526059 PSMHWJRUPAQRHJ-QHCPKHFHSA-N 477.432 5.547 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1cc(C)cc(C)c1C 224607090 TVJJQMQUXSXTNL-UHFFFAOYSA-N 472.412 6.826 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1cccc2ccccc12 224635006 YYYUPSXWMGJAQI-UHFFFAOYSA-N 496.607 5.789 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NCC(C)C)cc1OCC 224659385 OZJHOGVVIJOYON-RUZDIDTESA-N 482.665 5.305 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224668577 MCRJIOKKIOFSHA-NRFANRHFSA-N 450.623 5.229 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)c(OC)c1 224818918 PFFKUADOXKXFIC-RPBOFIJWSA-N 492.000 6.189 0 40 JKAB COc1ccc(-c2cnc(CCC(=O)N(Cc3ccccc3)Cc3ccccc3)o2)c(OC)c1 224870277 RESRJXSYXNPZEO-UHFFFAOYSA-N 456.542 5.520 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224923639 ORRLLPNYTDZGRG-GOSISDBHSA-N 491.459 5.801 0 40 JKAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c1C 224926868 YMNJTBPKZKVDEN-DHIUTWEWSA-N 499.478 5.394 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224947341 LNWZXSBSYHVXRD-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1C1CCCC1 225027996 IASRSWFWTWCZTO-VXKWHMMOSA-N 458.414 6.564 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 225121275 POYNSPUDNCZTHV-MHZLTWQESA-N 472.629 5.783 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccccc1 225127914 NOVXPVKBDORNAL-IBGZPJMESA-N 459.055 5.688 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225645366 LNLXUASQYXBHGC-SFHVURJKSA-N 465.421 5.239 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1 225706476 SBMGAQKNDBTWNE-LJQANCHMSA-N 491.495 5.262 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c2ccccc2O1 225845905 FFPPBFPGQJGGEO-XMMPIXPASA-N 478.614 5.324 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)Cc2ccccc2)c(C)c1 226033212 LUISILRWXPFCCF-UHFFFAOYSA-N 486.637 5.272 0 40 JKAB COc1ccc(CN(Cc2ccc(C(C)C)cc2)C(=O)COc2ccc(Cl)cc2C(=O)O)cc1 257237041 HEXUANLFKNTXKB-UHFFFAOYSA-N 481.976 5.778 0 40 JKAB C[C@]1(NC(=O)Cc2ccccc2)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(C(F)(F)F)cc2)C1 257264599 LVERMRUROOGVDL-RMTZWNOUSA-N 487.949 7.069 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@H]3c3cccc(Cc4cccc(F)c4)n3)CCOCC2)cc1 257321784 WDFJRVLJVXASBJ-MHZLTWQESA-N 474.576 5.232 0 40 JKAB Cc1cc(OC[C@]2(CC(N)=O)CCCN(C(=O)c3c(Cl)cccc3Cl)C2)ccc1Cl 257322500 WGFAFVMAILIBOI-QFIPXVFZSA-N 469.796 5.132 0 40 JKAB CC1(C)CC[C@]2(CO)C(=C3C=C[C@H]4[C@](C)(CC[C@H]5[C@@](C)(CO)[C@@H](O)CC[C@]54C)[C@@]3(C)C[C@H]2O)C1 257521009 QGNVMEXLLPGQEV-QVRUANRQSA-N 472.710 5.005 0 40 JKAB biogenic,in-vitro Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc2Cl)c1C 408545925 BRWDOLWIULCTHS-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)cc1 408641401 KJZJQZZIPGBZLC-LJQANCHMSA-N 458.558 5.777 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 408665289 LFNXRYQHSWHAEC-LJFZDNNRSA-N 451.563 5.408 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1 408674192 XXGLLXFRDIJQPQ-UHFFFAOYSA-N 492.600 6.928 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(NC(=O)c5ccccc5)c4)cc3)C(=O)[C@H]2C1 408677120 DSNUNDKRPYFRIH-DQEYMECFSA-N 479.536 5.037 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1 408679315 GOEVHQWUTMFDRY-ISKFKSNPSA-N 486.955 6.230 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2)cc1 408703373 QNNWWLQUXQPBGV-UHFFFAOYSA-N 472.994 5.555 0 40 JKAB CC(C)Sc1nc2ccc(NC(=O)c3ccccc3C(=O)NC3CCCCC3)cc2s1 408749300 NKSIISWOFLTGOU-UHFFFAOYSA-N 453.633 6.112 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4cccc(F)c4)c(OC)c3)S2)cc1 408775566 IRYUAWSGBIMPKT-LMSRTUJASA-N 464.562 5.575 0 40 JKAB O=C(O)c1ccc(COc2ccccc2/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1 408959594 BQCXUWCZAOSAJR-NHDPSOOVSA-N 497.334 5.364 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 408986878 PTFAIBKFFWQPCY-CZZZRKKCSA-N 486.593 6.192 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)Cc2cccc(C)c2)cc1 409062811 BFHFAFGVDCDMPK-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Br)cc3C)nnc2-c2ccccc2)c1 409094732 FUTWVUBYOIRFJI-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB Cc1ccc(C)c(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2Cl)c1 409115950 JYKDDNUBRROCHH-UHFFFAOYSA-N 455.212 8.108 0 40 JKAB COc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccc(F)cc2)cc1 409120457 ZOYAXDBEULQSOI-UHFFFAOYSA-N 495.186 6.550 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409129074 IMFPIWHYSMTORH-UHFFFAOYSA-N 485.049 5.916 0 40 JKAB O=C1S[C@H](Cc2ccc(OCc3ccccc3Cl)cc2)C(=O)N1Cc1ccc(Cl)cc1 409146043 QARBRWFNWIDFDB-JOCHJYFZSA-N 472.393 6.379 0 40 JKAB COc1ccc(C(=O)[C@@H](OC(=O)c2ccc(COc3ccccc3OC)cc2)c2ccccc2)cc1 409182460 LGLAKQGOBQTYDX-LJAQVGFWSA-N 482.532 6.064 0 40 JKAB COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl 409191079 ZJUIZQCMVMNYMA-OVCLIPMQSA-N 472.733 5.440 0 40 JKAB Fc1ccc(NCc2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)cc1 409195672 JXIUBMYOFLNLDX-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB Fc1ccc(NCc2cc(Br)cc(Br)c2OCc2cccc(Cl)c2)cc1 409196591 QCQFANXXTJMHFB-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)c(Cl)c4)C3=O)c[nH]c12 409223774 HNJOMQHBSFRVLC-LSCVHKIXSA-N 457.914 5.198 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C1=O)Nc1ccccc1 409234737 XVZLJKMMEAWRPA-BUVRLJJBSA-N 485.540 5.504 0 40 JKAB Cc1cccc(NC(=O)COc2c(Cl)cc(CNc3cc(Cl)ccc3C)cc2Cl)c1 409264786 QGHGPMHLYNQVGT-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2Sc2ccccc2)C1=O)N1CCc2ccccc2C1 409375602 MYQQFLRUAXXDAV-LFVJCYFKSA-N 486.618 5.459 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(C)cc(C)c2OCC(=O)O)cc1-c1ccc(Cl)cc1 585265180 XYOPDQJWDDSMJS-UHFFFAOYSA-N 476.960 6.008 0 40 JKAB CCOc1ccccc1CC[C@@H]1O[C@@H]2c3cccc([C@@H](C)CC)c3OC(C)(C)[C@H]2C[C@H]1C(=O)O 585265609 LKWIKYQKPJXRRG-WAKYIHAOSA-N 466.618 6.550 0 40 JKAB Cc1ccn(CCCOc2ccc(CN3CCC(Nc4ncnc5sc(C)cc45)CC3)cc2)n1 585295370 WZNQDBLKZZNISC-UHFFFAOYSA-N 476.650 5.050 0 40 JKAB CCCOc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(OCC)cc2)c1 606422238 DGRCFIMVUUJXEO-UHFFFAOYSA-N 455.558 5.657 0 40 JKAB COc1ccc(Cc2nnc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)s2)cc1 643551703 GPCBTHCJBLUFNE-UHFFFAOYSA-N 499.514 6.264 0 40 JKAB COc1ccc(C(C)C)cc1CN1CCC2(CCCCc3ccccc3OCC(=O)N(C)C2)CC1 643563624 GYTGJUVYGWTPAD-UHFFFAOYSA-N 478.677 5.665 0 40 JKAB O=C(O)c1ccc2c(c1)CN(Cc1ccccc1F)CCCCCCCN2C(=O)c1cccnc1 643584855 VJOUNWAQYKKMSI-UHFFFAOYSA-N 475.564 5.532 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@@H](c4cncc(Oc5ccccc5C)n4)C3)CCOCC2)c1 1848355757 FKEPYJRZYNNTAX-HSZRJFAPSA-N 471.601 5.340 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccc(C)cc2C)c1C 868909 GQCZKKHLHZIZAH-UHFFFAOYSA-N 491.396 6.271 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)NCc2ccccc2)cc1 884133 AVUCXSXVHMLYML-UHFFFAOYSA-N 471.626 5.230 0 40 JKAB O=C(Nc1cccc(O)c1)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl 1065648 KTKNXOYHLYKPSI-UHFFFAOYSA-N 467.234 5.680 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)C(F)(F)F 1365907 UPAHTSVYXXYXLX-SFHVURJKSA-N 458.933 5.483 0 40 JKAB CCC(=O)N(CC[C@@H](Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 1770519 OQPAAZXGWZAOIC-QHCPKHFHSA-N 459.542 5.299 0 40 JKAB Cc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)NC4CCCCC4)ccc3c2=O)cc1 1913255 IFVGKLRSVASESG-UHFFFAOYSA-N 475.463 5.740 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc2c1CCCCC2 2081847 DBBCLEOMBNWDJF-UHFFFAOYSA-N 484.621 6.970 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2cccc(Cl)c2C)cc1 2205915 ZPIWJIHTCFWFGK-UHFFFAOYSA-N 469.035 5.921 0 40 JKAB Cc1nn2c(N3CCN(C(=O)c4ccco4)CC3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 2209037 ZXFVSQCSNVZHQU-UHFFFAOYSA-N 477.996 5.211 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(C(C)(C)C)cc1)N(CCCOC(C)C)C3=O 2234679 JOAPRVSUBLHEFR-RUZDIDTESA-N 461.602 6.068 0 40 JKAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1OC 2367355 ULABSGKNSQAIOJ-WDNCENIBSA-N 493.431 5.317 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(F)cc2)cc1OC 2436312 IGCISSLQRPILSD-RUZDIDTESA-N 473.500 5.046 0 40 JKAB c1ccc(CCSc2nnc3c4c5c(sc4nc(SCc4ccccc4)n23)CCCC5)cc1 2445501 UKWZQFQZNVBIAT-UHFFFAOYSA-N 488.707 6.845 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2454011 MLWSYATYWUFQQG-UHFFFAOYSA-N 491.060 6.924 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCC(Cc5ccccc5)CC4)ncnc32)cc1 2714703 FOBCWNVVGFUTGM-UHFFFAOYSA-N 474.608 6.555 0 40 JKAB O=C(CSc1nc(NCCc2ccccc2)c2ccccc2n1)Nc1cccc(C(F)(F)F)c1 2941521 ZUMUEGXABCIEHI-UHFFFAOYSA-N 482.531 6.034 0 40 JKAB C[C@@H](CNC(=O)Nc1ccc(Cl)c(Cl)c1)OC(=O)Nc1ccc(Cl)c(Cl)c1 3217927 HVGJGBBBHDRZFE-VIFPVBQESA-N 451.137 6.059 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2CCc3ccccc3C2)cc1 3230452 QAQVACDOOHUXKW-UHFFFAOYSA-N 464.974 5.699 0 40 JKAB Cc1nn(CCc2nc(-c3ccccc3F)cs2)c2nc(-c3cccs3)cc(C(F)(F)F)c12 3253991 MHMPLEUATYFRLK-UHFFFAOYSA-N 488.535 6.992 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2cccc(Cl)c2Cl)sc2c1CCCC2 3296225 QPIRHBAKRZBHQD-UHFFFAOYSA-N 457.404 5.237 0 40 JKAB Cc1ccc2c(CSc3nnc(-c4ccncc4)n3-c3ccc(Cl)cc3)cc(=O)oc2c1 3354940 ZQZNBSVIAAPAAM-UHFFFAOYSA-N 460.946 5.690 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)c2ccccc21 3378411 HMULWHRLQAINAI-GDLZYMKVSA-N 465.553 5.287 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)N(C)Cc2ccc(C(C)(C)C)cc2)sc2c1CC[C@@H](C)C2 3430243 XYOGHGRYZQUEPF-MSOLQXFVSA-N 470.679 5.806 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N[C@H](C)c2ccc(F)cc2)n1-c1ccccc1 3495652 SWSIEFUSTVQBLV-QGZVFWFLSA-N 462.550 5.052 0 40 JKAB CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(C(=O)OCC)cc3)nc21 3656475 OYCYIEYDQCRPPC-HXUWFJFHSA-N 477.590 5.076 0 40 JKAB CCN(CC)CCC[C@H](C)Nc1cc(/C=C/c2ccc(Cl)cc2)nc2ccc(N(C)C)cc12 5208924 NISGBOWRPWBUSX-NKSQBSFPSA-N 465.085 7.047 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2c(C)cccc2C)n1-c1ccc(C)cc1 6280042 HFOCWWJMAMYHBC-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=c1/sc2nc3ccccc3n2c1=O 8400773 ZJMXJNXONGCUHA-DHRITJCHSA-N 456.611 5.323 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3C(=O)N(Cc4ccccc4)C4=CCCC[C@@]4(C)[C@@H]3CC[C@]12C 8622507 SJGAHRFDJFTJAT-UIAFZPMFSA-N 475.761 8.624 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2ccccc2SCc2c(C)noc2C)cc1Cl 8713022 AVLWUDGCNVLYDX-UHFFFAOYSA-N 460.939 5.041 0 40 JKAB COc1ccc(OC)c2nc3c(cc12)CCc1c-3n(Cc2ccc(Br)cc2)c2ccccc12 8763332 OBFYIHAUVKQPJB-UHFFFAOYSA-N 499.408 6.783 0 40 JKAB COc1ccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccccc3F)c(Cl)nc2c1 8771030 MCUHDLSPBCWJAW-RUZDIDTESA-N 473.935 6.336 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)Nc3ccccc3OC)cc2c1 8772971 TVYYDNVASGFAOE-UHFFFAOYSA-N 471.557 5.342 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1F)c1ccc(Cl)cc1 8810069 FSPQCDNRDVFANJ-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB Cc1oc2ccccc2c1-c1cs/c(=N/S(=O)(=O)c2ccc(F)cc2)n1-c1ccccc1 8834210 BEUZMWBBIFKUIV-SHHOIMCASA-N 464.543 5.689 0 40 JKAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1cccnc1 8887401 VIKZCSAIGJDRIK-SQJMNOBHSA-N 489.689 5.665 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)c1Cl 8902286 KTUCSPNYCAQBET-UHFFFAOYSA-N 491.246 5.686 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(c3c(C)[nH]c4ccccc34)c3cc(Br)ccc32)cc1 8923758 LBRBYMAOHCDWDJ-RUZDIDTESA-N 461.359 5.330 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 9056859 IEIDJXYTTUEJER-UHFFFAOYSA-N 457.744 7.123 0 40 JKAB COc1ccccc1-c1noc(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)n1 9185008 RXEPWTCTSFJKRG-UHFFFAOYSA-N 459.506 5.424 0 40 JKAB COCc1nn2c(C(F)(F)F)cc(-c3ccc(OC)c(OC)c3)nc2c1-c1ccc(Cl)cc1 9261072 AAOVNIVIZYVENC-UHFFFAOYSA-N 477.870 5.899 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)cc1 9309174 OTYNKYNHFKQZAK-UHFFFAOYSA-N 484.669 6.833 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@H]3c2cccc(OC)c2)cc1 9344955 YZIDACLFBLQCFE-UIOOFZCWSA-N 498.608 5.886 0 40 JKAB CCCCOc1ccccc1/C=c1\sc2nc(-c3ccccc3)c(-c3ccccc3)n2c1=O 9375197 UTTGJSQZDQQCTG-CLCOLTQESA-N 452.579 5.817 0 40 JKAB CC(C)c1ccc(CN(C(=O)c2sc3cc(Cl)ccc3c2Cl)[C@H]2CCS(=O)(=O)C2)cc1 9424757 RAGDOUOFUGSZKF-SFHVURJKSA-N 496.481 6.161 0 40 JKAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2[C@@H]2Nc3ccccc3C(=O)N2C2CC2)c1 9469335 IUYMBYCQPJVEEU-HHHXNRCGSA-N 466.541 5.285 0 40 JKAB COc1ccccc1-c1nnc(SCc2nnc(-c3ccccc3)o2)n1CCc1ccccc1 9509427 MIVAACQBJRDHPY-UHFFFAOYSA-N 469.570 5.539 0 40 JKAB COc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)c1 9531094 YYMSSXYOYUIAHY-UHFFFAOYSA-N 496.014 6.076 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)o4)=NN32)cc1 9590870 ULDXLLGPEGVPQY-DENIHFKCSA-N 455.377 6.315 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCc2ccc(Cl)cc2)cc1 9669308 NSLMSAHBWOQNAL-PMERELPUSA-N 477.007 7.585 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)c1 9933753 KISFQUBZEHJKEA-KRWDZBQOSA-N 489.530 5.693 0 40 JKAB Cc1ccc(Nc2nc(NCC(=O)Nc3cccc(Cl)c3)nc(Nc3ccc(C)cc3)n2)cc1 10059908 FBHHPADUFREXLQ-UHFFFAOYSA-N 473.968 5.680 0 40 JKAB CSc1cccc2sc(N(CCc3cccs3)C(=O)Cc3ccc(C)cc3C)nc12 10097438 YUTUCWURBMEETD-UHFFFAOYSA-N 452.670 6.515 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2)cc1 10111977 AIEZBWNLAPWAGL-IBGZPJMESA-N 450.604 5.584 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)cc2C)cc1 10314442 FIZNBDNYUIWTBO-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCSCc3cccc(C)c3)c2C)cc1 10368396 KDEKPKDXDBZHJH-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB CCN(c1ccc(C(=O)N2CCCc3ccccc32)cc1)S(=O)(=O)c1ccc(SC)cc1 10449623 JYDPXDQOLQOXKM-UHFFFAOYSA-N 466.628 5.217 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1cc2c(cc1Br)OCCO2 11413152 XFYSKWPHRNKBKC-UHFFFAOYSA-N 463.715 5.100 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc3noc(-c4ccc(C)cc4)c3c2)cc1 11666739 WKKVHBGGEIGFET-GRKNLSHJSA-N 471.560 7.354 0 40 JKAB O=C(CN1CCC(Cc2ccccc2)CC1)Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccccc1 11691991 VBEFLKVYXNLKHT-UHFFFAOYSA-N 486.999 6.007 0 40 JKAB CC(C)Cn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1 12401548 YFFKBQQZMCVGIT-JVCXMKTPSA-N 452.545 7.791 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)Sc3nnc(-c4ccccc4)n3CCOC)ccc21 12523046 FESWBXQZTDUDOC-IBGZPJMESA-N 499.640 5.839 0 40 JKAB CCOc1ccc2c(=O)c(-c3ccc4ccccc4n3)c(/C=C/c3ccc(OC)c(OC)c3)oc2c1 12524766 LXPSFVLELRXZLE-MHWRWJLKSA-N 479.532 6.595 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1)N1CCCc2ccccc21 12578353 SDLFCXYALUTWNB-UHFFFAOYSA-N 465.582 5.487 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CN(Cc1ccccc1)C2 12584076 MZXKOQDDNVXADN-NDENLUEZSA-N 450.494 5.218 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@H]1c1ccco1)c1ccccc1Cl 12589450 DFJLUHYGEQGBKS-PYBAQSHJSA-N 464.905 5.506 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2SCC(=O)N2CCc2ccc(F)cc2)cc1 12600280 YNHYMKTYJIRPOS-HHHXNRCGSA-N 473.573 5.504 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N(C)Cc2sccc2C)cc1 12683117 QUAUURPPNGDBEB-XMMPIXPASA-N 475.614 5.182 0 40 JKAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 12761421 VUAGPMOGQMYGEY-UHFFFAOYSA-N 499.636 5.896 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccccc1SC)CC2 12803899 BFYGWTJCVGXHFC-DEOSSOPVSA-N 454.617 5.073 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)NCc3ccco3)nc3sc(C)c(C)c3c2=O)c(C)c1 12813781 FYVQQGSCAXZHFC-KRWDZBQOSA-N 467.616 5.071 0 40 JKAB COC(=O)c1c(COC(=O)c2ccc(CN3CCCC3=O)cc2)nc2ccccc2c1-c1ccccc1 13029080 NXFLFTGZWNOPFR-UHFFFAOYSA-N 494.547 5.168 0 40 JKAB COc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2C[C@H](C)O[C@H](C)C2)cc1 13059207 GGOZONKTNSXQDC-FUMQJTLXSA-N 464.631 5.824 0 40 JKAB COc1ccc([C@@H](NCC(=O)N[C@@H](C)c2ccc(Br)cc2)c2ccccc2)cc1 13063072 CPORBTSCXVGILK-XDHUDOTRSA-N 453.380 5.014 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 13063694 DMNMZNGVMOIVSS-SANMLTNESA-N 470.621 5.021 0 40 JKAB CCCCc1ccc(-n2nnnc2SCc2csc(N(C(C)=O)c3ccccc3)n2)cc1 13117993 SMJGJHJFLYSACJ-UHFFFAOYSA-N 464.620 5.438 0 40 JKAB CCOc1cccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)c1 13668668 SVMJOGIQTBSSFB-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 13811187 BWJHHRWTRQKPFT-RRPNLBNLSA-N 496.636 6.575 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1 13894824 YETDJTGPHQPYQZ-UHFFFAOYSA-N 472.541 5.702 0 40 JKAB C[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 13988188 AFCUOPNROFQYBE-RKDXNWHRSA-N 457.732 6.419 0 40 JKAB Cc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(I)cc2)n1 14152814 DOMRTWDJGKNEDJ-UHFFFAOYSA-N 495.773 5.441 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1Cl 14154730 MNEGZTLHUUJVOC-UHFFFAOYSA-N 479.385 5.672 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)c1ccc(O)cc1O 14357424 NUARQPVJKATBJR-UHFFFAOYSA-N 450.947 5.887 0 40 JKAB C[C@@H](OC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(=O)Nc1ncc(Cl)cc1Cl 14358349 OAVZQVVHLGAWIN-SPILARAMSA-N 473.400 5.797 0 40 JKAB COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1Cl 14413583 NUHHVXWPHDCCJF-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14739440 AVORGACKQBTHGW-UHFFFAOYSA-N 450.604 5.311 0 40 JKAB Cc1cc2sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)nc2cc1Cl 16284305 AGZGBJLNGSPBPX-UHFFFAOYSA-N 462.383 6.298 0 40 JKAB Cc1ccc(-c2sc(NC(=O)c3ccccc3Br)nc2-c2ccccc2)cc1C 16312634 LPTHBDGUHWLBDH-UHFFFAOYSA-N 463.400 7.109 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc5ccccc5o4)c3)nc2c1 16611066 OAEULJJTRTXYKM-MRXNPFEDSA-N 469.566 6.881 0 40 JKAB CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(Cl)c5Cl)o4)c(=O)n3n2)cc1 16729590 VDXYLRNMXGJNKN-UNOMPAQXSA-N 484.364 5.331 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4c(C)cc(C)cc4C)nc23)cc1 16846066 RNBVLEAMEWMKGX-UHFFFAOYSA-N 463.628 5.626 0 40 JKAB O=C(NC[C@H]1CCC[C@@H](CNC(=O)Nc2nc3ccccc3s2)C1)Nc1nc2ccccc2s1 18208592 PSYLYPMJSGKUMK-IYBDPMFKSA-N 494.646 5.656 0 40 JKAB O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nnc(NCCc2ccccc2)s1 18254364 XEQLTNBBWOBBSN-UHFFFAOYSA-N 491.041 6.506 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3cc(Cl)ccc3OC)CC2)N=C1c1ccc(C)c(C)c1 20578559 UISQSHZPJILLHS-UHFFFAOYSA-N 485.053 5.944 0 40 JKAB CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(c3nc4ccccc4o3)CC2)cc1 21440089 PYWCADURKTYBGU-UHFFFAOYSA-N 454.574 5.231 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc2c(Cl)c(C(=O)NC(C)(C)C)sc12 21595681 RVNYVPXFXMJVOS-UHFFFAOYSA-N 485.820 6.651 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22430311 RTAUNWBDUQVOPM-PMERELPUSA-N 498.648 5.713 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 22508821 VOCFDTMQEZDRTD-UHFFFAOYSA-N 469.777 5.378 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 22535981 KZRIUUKAVCREFT-QFIPXVFZSA-N 499.076 5.642 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3cc(Br)ccc3OC)cc2s1 22710181 SJDSUXLQGQVYCN-BJMVGYQFSA-N 474.380 5.458 0 40 JKAB CC[C@H](C)c1ccccc1OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22836264 WARWMTJSACPRBM-RPLLCQBOSA-N 458.646 5.347 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)c2n1 23968705 ACFHSKSARKWPLC-FQEVSTJZSA-N 457.361 5.619 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 25868934 GAJYTUZSOMZEEY-UHFFFAOYSA-N 456.167 5.247 0 40 JKAB O=C(NCc1ccco1)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1 27061797 ZFAHECNVNDNGTD-HMAPJEAMSA-N 481.335 5.934 0 40 JKAB Cc1ccccc1OCC(=O)NC[C@H](c1ccc(Br)cc1)c1c[nH]c2ccccc12 27742498 XNBLVAVQYVLVEY-OAQYLSRUSA-N 463.375 5.566 0 40 JKAB CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccccc1Cl 28296106 ZORREEMDVWONAS-FQEVSTJZSA-N 476.802 5.570 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CN[C@@H](C)c1ccccc1 28296676 AADVVCGTHFIIKX-ABYGYWHVSA-N 474.648 7.304 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3cccc(C)c3)nc2c1 33074215 VIYKBYDOFBLELO-UHFFFAOYSA-N 471.626 5.380 0 40 JKAB Cc1ccc2cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCc3ccccc3)c(Cl)nc2c1 33435691 JNUFPDYXJKHBIB-JLPGSUDCSA-N 455.945 5.284 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3n2)cc1 33826464 IYOBZALRLNQFDU-UHFFFAOYSA-N 452.514 5.948 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(I)cc1 35023993 NFFWOYVHHSPONZ-UHFFFAOYSA-N 461.686 5.428 0 40 JKAB CCOc1cc([C@@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)ccc1O 35147360 ZDASUXIZYPOEAI-RUZDIDTESA-N 459.933 5.893 0 40 JKAB COc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1 35289634 OXVLNZPAHGVLIU-QHCPKHFHSA-N 485.506 5.329 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc(Oc5ccccc5)cc4)cc23)cc1 35533916 LYESPQYFCZUPRO-UHFFFAOYSA-N 498.586 7.094 0 40 JKAB CC(C)(C)c1ccc([C@@H]2C[C@@H]2C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C3CC3)cc2)cc1 36614288 UBFCARIDRZXMJS-VXKWHMMOSA-N 467.535 6.808 0 40 JKAB COc1ccc(-c2cc(OC)c3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3n2)cc1 38486610 ZYVLGHPPPKOSCG-UHFFFAOYSA-N 474.513 5.197 0 40 JKAB Cc1n[nH]c(-c2ccc(OCCN3CCN(c4ccc(F)cc4)CC3)cc2O)c1-c1ccccc1 39354656 LWTGENALVTVGIR-UHFFFAOYSA-N 472.564 5.098 0 40 JKAB CCN(c1ccc(C(=O)N[C@H](C)c2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 44843479 FQSLSZZSQKKXHX-QGZVFWFLSA-N 472.607 5.254 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 49925499 GYIOORMMYFZKSI-PBNWVGGGSA-N 496.566 5.668 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2cn(CC)c3ccccc23)n1C 57291706 ODZDUKIJMFLLIC-UHFFFAOYSA-N 464.591 5.051 0 40 JKAB Cc1cccc(N(C)C(=O)Cn2cccc2-c2nc(-c3ccc(F)c(Br)c3)no2)c1 67207691 KNMICVAANAJVLD-UHFFFAOYSA-N 469.314 5.078 0 40 JKAB Cc1ccc(-n2cc(-c3nc(-c4ccc(OC(C)C)cc4)no3)c3ccccc3c2=O)cc1C 67245286 FDTGESQUMHDUGP-UHFFFAOYSA-N 451.526 6.112 0 40 JKAB Cc1cc(Cl)ccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)NC[C@H]1CCCO1 67292517 XEGXHAAHGIVRMH-LYYOGKFUSA-N 475.770 5.298 0 40 JKAB Cc1cnn(CCN(Cc2coc(-c3cccs3)n2)Cc2coc(-c3cccs3)n2)c1 70004053 ZHOSERRENHBQSN-UHFFFAOYSA-N 451.577 5.327 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2c(C)cccc2CC)cc1 71328099 XFSFZLIIGIFJTR-UHFFFAOYSA-N 491.701 6.970 0 40 JKAB NS(=O)(=O)c1ccc(CCNP2(=O)C=C(c3ccccc3)SC(c3ccccc3)=C2)cc1 84525252 SOASEDICPXWYSX-UHFFFAOYSA-N 482.567 5.488 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 96398774 CJNZTWBLRZZOGU-FJPMNRIDSA-N 484.646 7.165 0 40 JKAB Cc1ccccc1C1[C@@H]2C(Cl)(Cl)[C@@]2(c2ccccc2)O[C@]2(c3ccccc3)[C@@H]1C2(Cl)Cl 100558474 YHVRYBGHWQMKOI-MSDWLKPSSA-N 490.257 7.507 0 40 JKAB COc1cc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)ccc1OCc1ccccc1Cl 101494553 CUODCQBHLYSPEO-QFIPXVFZSA-N 479.367 6.229 0 40 JKAB CC[C@@H](NC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2)c1ccc(C(C)C)cc1 102572971 IXWFAAUSESOWRL-VKQUCJINSA-N 485.470 5.727 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1cccc(Br)c1 102707095 LKKNGOPEDJTLJJ-DSITVLBTSA-N 499.364 5.653 0 40 JKAB C[C@H](NC(=O)CSc1nc2ccccc2c2nc(-c3cc4ccccc4o3)nn12)[C@H]1C[C@H]2CC[C@H]1C2 107542030 VKOVWSWDNMQUCY-RYLXDESZSA-N 497.624 5.724 0 40 JKAB CC[C@H](C)NC(=O)[C@H]1C[C@@H](C)N(C(=O)Cc2csc(-c3ccsc3)n2)c2ccccc21 110570520 JQMBJPNHDIYCRV-YRNRMSPPSA-N 453.633 5.238 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O 210807006 XLTFGADWPOPGHR-HZHRSRAPSA-N 458.539 5.249 0 40 JKAB O=C1S/C(=C/c2cccc(Cl)c2Cl)C(=O)N1Cc1ccc(I)cc1 215226400 BPTMIPLICUUYAO-RIYZIHGNSA-N 490.149 5.835 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3cccc4ccccc34)c(C)c2)cc1C 222810290 ZHVCYRBMWVBCJX-UHFFFAOYSA-N 488.609 5.261 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1 223124002 UVWZJEIEUIKINW-RPWUZVMVSA-N 461.587 5.433 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1Cl 223375780 ZZGFJSQICWBDBT-ZEQRLZLVSA-N 462.981 5.838 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 223495663 JKSPUMBEOQGWDO-QFIPXVFZSA-N 463.449 5.875 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 223550914 YMAXPDICGJCWSQ-INIZCTEOSA-N 453.435 5.088 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 223588139 UQODGRPISGGSGO-GOSISDBHSA-N 485.477 5.830 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCOc3ccc4ccccc4c3)c2C)cc1 223607065 ZWPDFSFDPWIGNJ-UHFFFAOYSA-N 474.582 5.066 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223876251 BSZSUODGWMXYGC-ZEQRLZLVSA-N 471.538 5.231 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223876661 HXJCIJNYGGOFDJ-LBPRGKRZSA-N 462.204 5.396 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccccc1Cl 224134814 SFSYMVKSHIVNDG-UHFFFAOYSA-N 464.718 6.082 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1Br 224212366 LUVMBXHGMSOLIE-QFIPXVFZSA-N 489.454 5.203 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)[nH]c(C)c2I)c1 224225471 RYPNPKKWDAZNTB-PMACEKPBSA-N 488.398 5.117 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 224685192 RWIANWQHRNGEND-QHCPKHFHSA-N 492.019 5.033 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3sccc3C)cc2)cc1 224692591 AIQQPYMYKZNCSF-ZEQRLZLVSA-N 457.624 6.729 0 40 JKAB CCCOCc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1OCC 224709207 KVUZOFVMABMGGX-UHFFFAOYSA-N 472.629 5.559 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224821664 ZTXDGBFLZJMTBL-MHZLTWQESA-N 474.670 5.560 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 224969215 ZFOXCLGHYRMDHI-INIZCTEOSA-N 485.839 5.586 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225126069 IQZPRWAIJLEMEJ-SSEXGKCCSA-N 498.667 5.553 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225161953 GJJANUOZUQRROK-IAGOWNOFSA-N 451.007 5.044 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 225225896 GZVKPCJWGPBNDM-OAQYLSRUSA-N 467.462 5.560 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 225272291 MXKBOEKSSAMLAO-ROUUACIJSA-N 465.421 5.321 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 225333124 PZNLTAIXUYCWFR-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2ccccn2)N1c1ccc(OC2CCCC2)cc1 225378558 ZTHRIWDMIDVTNR-IZLXSDGUSA-N 495.652 5.825 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 225461495 PSVVGLSOAOMAOD-MUUNZHRXSA-N 491.075 6.056 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)cc1 225596214 WFUDOHUZWDMFRW-SXOMAYOGSA-N 499.615 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 225748429 DMTMHHIITZPAFA-BTYIYWSLSA-N 469.840 5.911 0 40 JKAB C/C=C(/C)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 253481010 UFPQYBAJCMMCRR-ASDAJIOBSA-N 482.617 5.653 0 40 JKAB biogenic,in-vitro CC1(C)[C@H](CC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 253595862 JXULHEGZLRKCOQ-VJOZVSSTSA-N 456.715 5.701 0 40 JKAB Cc1c(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccccc3Cl)o2)sc2ncnc(O)c12 257254435 KDBADAKLHUKXBP-KRWDZBQOSA-N 468.966 5.305 0 40 JKAB COc1cccc(-c2cc(-c3cc(C)ccc3OCC(=O)O)nn2-c2ccc(Cl)cc2)c1OC 257321437 WBRQRLVBROEMSM-UHFFFAOYSA-N 478.932 5.649 0 40 JKAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@H](CC)N32)c(Br)c(Cl)c1O 260775247 PVQWDRHQUVOMGA-FJNPEDAXSA-N 482.831 5.581 0 40 JKAB Clc1cccc(COc2ccc(Cl)cc2CNc2ccc(Br)c(Cl)c2)c1 408556965 LHBMVPSKUOGCSV-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(CNc2ccccc2)cc1Br 408559208 XZEYVNCGZWTSHD-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB COc1cc(CNc2ccc(Br)cc2C)ccc1OCC(=O)Nc1ccccc1 408612573 SRKBVZCRLBBWQN-UHFFFAOYSA-N 455.352 5.396 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(=O)(=O)c2ccccc2)cc1C 408613220 VWAPYKGKGHRMCM-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1 408646427 OEDJYUPZCWKWLG-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1Cl 408667235 PSQAMPHCIQIIAZ-WSCWJOSJSA-N 486.008 6.062 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 408675338 HSXZMDDJZUFBTE-UHFFFAOYSA-N 487.770 6.787 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)c1 408703615 ULFRETRETFNVEJ-IBGZPJMESA-N 487.021 5.780 0 40 JKAB Cc1cc2nc3s/c(=C\c4cc(C)n(-c5ccccc5)c4-c4ccccc4)c(=O)n3c2cc1C 408774162 BOSSXEQJGWNASZ-ONUIUJJFSA-N 461.590 5.840 0 40 JKAB CCCc1sc(NC(=O)c2ccc(OC)c(Br)c2)nc1-c1cc(OC)cc(OC)c1 408820927 APBAKDKDPJFOIK-UHFFFAOYSA-N 491.407 5.803 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1cccc(F)c1 409005982 HWVRLTNLEQGAMP-UQQQWYQISA-N 477.557 6.082 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21)N1CCCCCC1 409122592 ABTSPLUNJGSCLE-IWIPYMOSSA-N 491.588 5.420 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3)c3ccc(Br)cc23)C(=O)N1c1ccccc1 409126815 HVDHCIQSAYLZEA-QRVIBDJDSA-N 489.394 6.693 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 409135164 VGUIOKHPPBLBPR-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1cccc(F)c1 409138896 JKPVASXZMBXELX-NLRVBDNBSA-N 491.584 6.473 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccccc1 409159867 ATSINTNATNXRCI-GOSISDBHSA-N 464.381 5.053 0 40 JKAB Cc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409174872 WPURIHFXYJGPFM-UHFFFAOYSA-N 461.027 5.159 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1C(=O)NC1CCCCC1 409176431 NCQJPFAQKOQFSN-UHFFFAOYSA-N 451.419 5.928 0 40 JKAB O=C(COC(=O)c1ccccc1Cl)Nc1nc(-c2ccc(Br)cc2)cs1 409195813 QQCXCTVUQJLZRJ-UHFFFAOYSA-N 451.729 5.022 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)C(=O)N1c1cccc(Cl)c1 409203530 YPDIGCFJFZTLEI-UDWIEESQSA-N 458.391 7.386 0 40 JKAB CC[C@H](C)Oc1c(Br)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409234431 WNSTYYQZNIUBAI-VAKHEIKFSA-N 479.758 5.386 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)cc1 409331933 FQXWVXXHVGYTOI-HQVUIPKPSA-N 493.559 5.142 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(F)cc1 409362592 RRISCQJYUMMWIZ-UHFFFAOYSA-N 485.437 5.908 0 40 JKAB CC(C)Cc1nc(Cc2ccc(Cl)cc2)c(C(=O)O)cc1-c1ccc(Br)cc1 585265066 FGEIMVDJTYQFJV-UHFFFAOYSA-N 458.783 6.652 0 40 JKAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2cccc(OCCCn3ccnc3C)c2)CC1 585273282 ZBHFODXJHZMDBV-GDLZYMKVSA-N 477.649 5.419 0 40 JKAB O=C(C1CC1)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CC2)c2ccccc2C1 643573154 UHEFVJALUMGZSL-UHFFFAOYSA-N 480.052 5.118 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c1 1614467061 FHVRGUDAYULVOA-JQOXRYDPSA-N 463.618 5.735 0 40 JKAB CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1-c1ccccc1 786927 YIHIAYQMEDHXLN-UHFFFAOYSA-N 473.602 5.317 0 40 JKAB CCOc1ccc(NC(=O)c2sc(NC(=O)Cc3ccc(Cl)cc3)c(C(=O)OC)c2C)cc1 871560 ZCVLEIAYYGVNIT-UHFFFAOYSA-N 486.977 5.329 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccccc3Cl)n2-c2ccccc2)c1C 877751 QCUIYCYKIIQETO-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 886813 CVWZJBCGMABFKS-XMMPIXPASA-N 452.963 5.375 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C)n2Cc2ccccc2)cc1 916516 HUZSPXBPASFUFN-UHFFFAOYSA-N 458.587 5.253 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2cccs2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c(C)c1 923398 CJJICSHWPKKNMJ-UHFFFAOYSA-N 480.655 5.523 0 40 JKAB Cc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2c(=O)n1Cc1ccc(Cl)cc1 930641 GRBQNOVXYCILLX-UHFFFAOYSA-N 453.329 5.704 0 40 JKAB Cc1ccc2cc(CN(Cc3ccco3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1C 931841 YGMVYASVHUGCAZ-UHFFFAOYSA-N 451.979 5.791 0 40 JKAB O=C(COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)Nc1cccc2ccccc12 959614 ZFSFURJTCKEYGC-UHFFFAOYSA-N 471.896 6.409 0 40 JKAB CCOC(=O)c1c(C)n(CC)c2ccc(OC(=O)COc3ccc(Cl)cc3Cl)cc12 1103531 QCMMXNFZQGQVBK-UHFFFAOYSA-N 450.318 5.438 0 40 JKAB COc1ccc(Cl)cc1N(C1=NCCCS1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 1327940 FBGYMYOCSWGNPX-UHFFFAOYSA-N 453.029 5.334 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2cccs2)c1 1333485 WQASPMMSKILYDT-QHCPKHFHSA-N 452.576 5.182 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)c3ccccc3Cl)cc2c1 1366853 ZQMDXARARVXGQM-UHFFFAOYSA-N 460.961 5.384 0 40 JKAB Cc1ccc(/C=C/C(=O)N2CCN(c3ncnc4sc5c(c34)CC[C@H](C(C)(C)C)C5)CC2)o1 1372026 QOGRAKNDQNWUBE-LNENJAERSA-N 464.635 5.106 0 40 JKAB Cc1nc2c(cc1NC(=O)Nc1ccc(Cl)cc1)nc(C)n2Cc1ccc(Br)cc1 1372441 QCRWQVAZGKEMDZ-UHFFFAOYSA-N 484.785 6.156 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(C(C)C)n12)C[C@H](C)CC4 1376519 WQQFYMWIXQJXGL-CQSZACIVSA-N 481.647 5.327 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(C)cc2)N(c2ccc(Br)cc2)C3=O)cc1 1404648 SCRSGNFXQDDBAG-VWLOTQADSA-N 488.385 6.296 0 40 JKAB Cc1cc(Oc2coc3cc(OC[C@@H](O)CN4CCC[C@@H](C)C4)ccc3c2=O)cc(C)c1Cl 1811008 BDGUKDLRNQCGNZ-APWZRJJASA-N 471.981 5.327 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 1832947 ZIGIYOVIQJWHFI-UHFFFAOYSA-N 470.956 7.442 0 40 JKAB CCCCCCC(=O)N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2066822 DTQGFWGGSWGDJY-AWEZNQCLSA-N 454.147 6.554 0 40 JKAB CC(C)Cc1ccc([C@H](C)C(=O)Nc2cc(C(=O)Nc3ccc(F)cc3)ccc2Cl)cc1 2069829 BFOBTIHGXXNIRA-KRWDZBQOSA-N 452.957 6.672 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)CCc2ccccc2)cc1OC 2094241 IKIMFFXSZLJZRG-UHFFFAOYSA-N 486.568 5.431 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)cc1 2208812 JRORJHUKQVEZEJ-HHHXNRCGSA-N 481.592 6.330 0 40 JKAB COc1ccc(/C=C/C(=O)N2c3ccc(C)cc3[C@@](C)(c3ccc(C)cc3)CC2(C)C)cc1OC 2265947 LMMBZXNCANBPHB-ODMPMCBYSA-N 469.625 6.855 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccccc2Br)n1-c1ccccc1 2338595 WFXFMTXNADFXEJ-UHFFFAOYSA-N 480.387 5.680 0 40 JKAB COc1ccc2c(c1)c(C(=O)CSc1ncnc3c1oc1ccccc13)c(C)n2Cc1ccccc1 2421227 QCWDOELCTPUFCS-UHFFFAOYSA-N 493.588 6.671 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2ccc(C)cc2)cc1 2450920 RMCOOUNMRCSPJI-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB CCc1cc([C@@H](c2ccc(Cl)cc2)N2CCC(C)CC2)c(NC(=O)c2ccccc2)s1 2551854 YJCPOIKQMMUAPN-XMMPIXPASA-N 453.051 7.038 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)CC(C)(C)C)c3N2)cc1OC 3012577 BKEZBMWDBQXUBR-LPHOPBHVSA-N 482.547 5.505 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccccc1Oc1ccccc1 3200944 KAJPJAKUHATOSR-UHFFFAOYSA-N 482.630 7.948 0 40 JKAB CCOc1ccc(/N=c2/scc(-c3ccc(CC)cc3)n2Cc2ccc3c(c2)OCO3)cc1 3299914 KHTRYSFNTNRFQS-BYYHNAKLSA-N 458.583 6.187 0 40 JKAB COC(=O)c1ccc(C)c(N[C@H](C)C(=O)Nc2c(Br)cc(C)cc2Br)c1 3371400 VTJGULBGYFLMDZ-GFCCVEGCSA-N 484.188 5.054 0 40 JKAB COc1ccc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccc(Cl)cc2)cc1 3428478 ZUIRAYZJCYJIQX-UHFFFAOYSA-N 486.380 5.432 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 3503751 KJNDGCRHQRDRNA-UHFFFAOYSA-N 474.985 5.180 0 40 JKAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCCc1ccc(Cl)cc1 3662582 DVZAODCAERAPIT-UHFFFAOYSA-N 497.831 5.201 0 40 JKAB Cn1nc(C(=O)Nc2ccc(Cl)cc2Cl)cc1C(=O)Nc1ccc(Cl)cc1Cl 4118965 DFRXRAIBEJDLAQ-UHFFFAOYSA-N 458.132 5.538 0 40 JKAB COc1ccc(C(=O)N(Cc2ccco2)[C@H](C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1OC 6074861 LSDBCAXDBSVVFG-QHCPKHFHSA-N 484.980 5.249 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2Cl)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1OC 6075057 XPICPSGYXXMHPE-QHCPKHFHSA-N 484.980 5.249 0 40 JKAB CCOc1ccc2nc(Sc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)sc2c1 6134305 YRFGDQCHNYFGNZ-UHFFFAOYSA-N 472.599 6.518 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 6599488 OGSXRJSVHCNEDR-UHFFFAOYSA-N 470.978 6.008 0 40 JKAB CCn1c(CNc2ccccc2Cl)nnc1S[C@H](C)C(=O)N(c1ccccc1)c1ccccc1 6878539 PTVIGHBIHXAWFU-LJQANCHMSA-N 492.048 6.409 0 40 JKAB CCOc1cc(/C=c2/sc3nc4c(C)cc(C)cc4n3c2=O)ccc1OCc1ccc(F)cc1 8442354 NSNAFDYEFJDPDE-ZVHZXABRSA-N 474.557 5.191 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1 8589797 BOVYZWMDNIVSMN-UHFFFAOYSA-N 458.905 5.903 0 40 JKAB COc1ccc(-c2cnc3c(-c4ccc(Cl)cc4)c(Cc4ccccc4)nn3c2N)cc1OC 8730749 BEMYTHGGXZBDBQ-UHFFFAOYSA-N 470.960 5.907 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3ccccc3)n2-c2ccccc2)nc2sc3c(c12)CCC3 8747418 WQRDVKUJIFJILF-UHFFFAOYSA-N 457.584 5.013 0 40 JKAB Cc1ccc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2cccc(Cl)c2)CCCN5CCC4)cc1 8756746 CHPBNEHYHGBORB-OVXWJCGASA-N 483.999 6.578 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1F)c1ccc(F)cc1 8810863 KWWSFXHUQKUPFZ-UHFFFAOYSA-N 494.519 5.597 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5ccccc5c4)ccc3o2)c(C)c1 8831168 ZYJJYVOVTKWLHY-UHFFFAOYSA-N 451.551 6.392 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)ccn2)c1 8846216 KVCLDACMWDGOBY-NRFANRHFSA-N 477.314 5.017 0 40 JKAB Cc1sc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c(=O)c2c1C 8882119 GURGQLUSXMWHLD-UHFFFAOYSA-N 484.006 5.447 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8900505 VUOPGRQZRQYCPM-UHFFFAOYSA-N 481.314 6.687 0 40 JKAB Cc1ccc(-n2nc3c(c2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CSC3)c(C)c1 8910006 YKNYMARLKYDIGN-UHFFFAOYSA-N 485.453 6.526 0 40 JKAB Cc1cc(O)c(-c2[nH]nc3c2[C@@H](c2ccc(Cl)cc2)N(Cc2cccnc2)C3=O)cc1Cl 9124060 DCRTYPSQBDWPMU-HSZRJFAPSA-N 465.340 5.538 0 40 JKAB Oc1cc2ccccc2cc1-c1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@@H]3c1ccccc1 9191853 HEJFCERCOXHMQM-MHZLTWQESA-N 492.538 7.089 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(OC(=O)c3cccc(C)c3)c2)c1 9252421 SBVKJZTXXXGPFV-UHFFFAOYSA-N 478.573 7.052 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2ccccc2Cl)cc1 9295386 PLCVYJVWHOTTOF-PKTZIBPZSA-N 492.004 5.217 0 40 JKAB CCN(CC)CCNc1nc(SC)nc2c1sc1nc(-c3ccco3)c3c(c12)CCC3 9309268 GGDJOZSBSSWWKC-UHFFFAOYSA-N 453.637 5.464 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1 9346323 AFRPCAIFVDJDSR-LOSJGSFVSA-N 456.546 5.660 0 40 JKAB Cc1noc(C)c1CSc1ncccc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 9353455 FFWDKLOJMHKDCP-UHFFFAOYSA-N 490.551 6.240 0 40 JKAB FC(F)(F)c1cccc(NC(=S)N2CCn3cccc3[C@H]2c2ccc(Cl)cc2Cl)c1 9391146 PVLOHYVRMCTHSJ-LJQANCHMSA-N 470.347 6.616 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(OCc3ccccc3F)cc2O)cc1OC 9410789 SOAKOURFORLYNO-UHFFFAOYSA-N 488.437 6.203 0 40 JKAB COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccc4ccccc4c3)C[C@@H]21 9461446 YJIHXKKAEDBRSG-LJAQVGFWSA-N 489.619 6.384 0 40 JKAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)Cc3coc4ccc5ccccc5c34)n2)cc1 9468155 YMAIZHPKSNAULA-UHFFFAOYSA-N 477.567 5.262 0 40 JKAB O=c1c2c(nc(SCc3cccc(F)c3)n1-c1ccc(OC(F)(F)F)cc1)CCS2 9602901 IQGJKOCSAAVVLX-UHFFFAOYSA-N 454.470 5.211 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2cc(Cl)cc(Cl)c2)cc1 9805332 RQZBQZGTDGDYSF-UHFFFAOYSA-N 491.440 6.259 0 40 JKAB Cc1cccc(C(=O)Nc2cccc(OCc3cc(=O)n4nc(C5CCCCC5)sc4n3)c2)c1 9858790 GHLLXPXXSNIKJN-UHFFFAOYSA-N 474.586 5.338 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc([C@@H](C)Oc2ccccc2F)o1 9870432 AUNKKOPFFMONKY-UONOGXRCSA-N 472.567 5.270 0 40 JKAB CCc1ccc(C(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1 9892222 MTXOTICSTXXEBD-VWLOTQADSA-N 488.971 5.151 0 40 JKAB biogenic CCc1cc(Br)c2oc(-c3ccc(NC(=O)COc4cccc(C)c4C)cc3)nc2c1 10119804 LOHRNBPNDOLWPL-UHFFFAOYSA-N 479.374 6.454 0 40 JKAB CC(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 12192736 HNSHWRRZNIZJQU-NOZRDPDXSA-N 481.821 7.468 0 40 JKAB COc1cccc(-c2[nH]nc3c2[C@H](c2ccc(O)cc2)N(CCc2c[nH]c4ccc(OC)cc24)C3=O)c1 12323703 YROPXJBVOQLSMF-NDEPHWFRSA-N 494.551 5.069 0 40 JKAB O=C(CN1C(=O)CS/C1=C\c1nc(-c2ccc(Cl)cc2)cs1)Nc1cccnc1Cl 12484647 AGXUUOJHZDZBFN-UWVJOHFNSA-N 477.398 5.024 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 12522040 XFYITBQKVOELOY-UHFFFAOYSA-N 453.546 5.100 0 40 JKAB CSc1ncc(C(=O)OCC(=O)Nc2ccccc2Oc2ccc(C)cc2)n1-c1ccc(F)cc1 12525236 JYILUFNDGYLFLJ-UHFFFAOYSA-N 491.544 5.630 0 40 JKAB CCN1CCN([P@@](=Nc2ccc(F)cc2)(c2c(C)nn(-c3ccccc3)c2C)C(C)(C)C)CC1 12559143 XEIGHXUMSINSAT-UMSFTDKQSA-N 481.600 6.137 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CCC2)C(=O)N1CCCC1 12683101 UMXATUCQIVLSFQ-KETZHDHUSA-N 484.552 5.008 0 40 JKAB CS(=O)(=O)Nc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)ccc1F 12796044 DSDBZXNFPBDNBX-UHFFFAOYSA-N 469.925 5.318 0 40 JKAB COc1cc(NC(=O)CCc2c(C)c3cc4c(C)c(C)oc4c(C)c3oc2=O)cc(OC)c1OC 12894414 KBHORPCBTVIQLO-UHFFFAOYSA-N 479.529 5.370 0 40 JKAB biogenic COc1ccc(CN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)C2CC2)cc1 13008970 COYCOWZXZWONRG-UHFFFAOYSA-N 451.592 5.326 0 40 JKAB C[C@@H]1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc2S1 13009999 QTBCOLYNCZQFFI-MRXNPFEDSA-N 498.592 5.024 0 40 JKAB COc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1OCc1ccc(Cl)cc1 13070220 FUSKLHKOELQWEK-UHFFFAOYSA-N 471.384 5.543 0 40 JKAB Cc1cc(C)cc(-n2c(SCCSc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 13134380 GTQHYXMRJGMVMY-UHFFFAOYSA-N 486.584 6.906 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500508 KQQLFBBLKZIEKQ-HHHXNRCGSA-N 484.648 5.380 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc3c(c2)CCC3)cc1 13502342 ZTAKKIIXXJJIIJ-MUUNZHRXSA-N 483.612 5.416 0 40 JKAB O=C(CSc1nc(C2CC2)nc2c1cnn2-c1ccccc1)Nc1ccc(F)c(Cl)c1 13561684 AMYFEHTZMIWYEZ-UHFFFAOYSA-N 453.930 5.216 0 40 JKAB CC(C)(C)c1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 13592153 UIEISAJAGWKUDK-NOZRDPDXSA-N 485.842 8.187 0 40 JKAB CCN(c1ccc2sc(C(=O)NC3CCCCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609897 AXQGNMINJQHBKQ-UHFFFAOYSA-N 456.633 5.487 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(C(C)(C)C)cc1 13670307 YXUSMHRJBQWKQF-QGZVFWFLSA-N 463.043 5.303 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13680582 IQYMKLZSWWMXDO-FQEVSTJZSA-N 497.787 5.242 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(OC)cc2)n2nc(SC)nc2N3)cc1 13805977 SQXBEUKMZYDILN-UIOOFZCWSA-N 498.608 5.886 0 40 JKAB O=C(c1cccnc1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 13817471 MZVZHDUUHPBUDG-XOEOCAAJSA-N 496.419 5.207 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2C(C)=C(C)C(=O)N2CCCOC(C)C)c1 13838430 XRSDYOXJLBOLIF-HHHXNRCGSA-N 462.590 5.887 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2OCc2ccc(Cl)cc2)N1c1ccc(C)cc1 13896252 SVLBBSZBKNWQGB-PMERELPUSA-N 496.010 7.155 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1Cc1cccc2ccccc12 14132418 CNVYSOXJRNLUSD-YZSQISJMSA-N 451.547 6.655 0 40 JKAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 14270501 XYUCIFBTVLNLGG-UHFFFAOYSA-N 468.003 5.817 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4cccc(C)c4C)cc3n2)c(C)c1 14272825 RSWKJQIKUFGUEB-UHFFFAOYSA-N 471.605 5.518 0 40 JKAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(NC(=O)/C=C/c3cccc(F)c3)c2)c1 14356990 DHZJLCMQCWGNGK-PKNBQFBNSA-N 489.366 5.349 0 40 JKAB CSc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)C4CCCCC4)c3)cc2s1 14358875 KRKGHPCIYHPSQW-UHFFFAOYSA-N 475.661 5.224 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 15020649 RDHJCCLZZHJMEX-GOSISDBHSA-N 450.995 5.523 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1 15947243 CDRVPNUYPZEOAP-XMMPIXPASA-N 489.641 6.072 0 40 JKAB COc1cc(CNCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16195609 RQFWTZXSVGAJEP-UHFFFAOYSA-N 481.217 6.633 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccc(OC(C)C)cc4)sc3c2)cc1 16575634 PMCAVYXIIBXTLP-UHFFFAOYSA-N 489.597 6.375 0 40 JKAB CC[C@@H](CCNC(=O)Nc1ccc(Cl)c(Cl)c1)NC(=O)Nc1ccc(Cl)c(Cl)c1 16611313 WSVRQBNGXRYSIO-NSHDSACASA-N 478.207 6.412 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Br)c2)N1CCc1ccccc1 16749720 IXXGUCJHSCLAFK-QFIPXVFZSA-N 460.327 5.343 0 40 JKAB CCC[C@H](C)NC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 19856345 JNMFAJYCNRDONE-FQEVSTJZSA-N 485.049 5.962 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccccc1 19934035 OKHGZVPNONHIGJ-AREMUKBSSA-N 491.012 5.969 0 40 JKAB O=S(=O)(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(Oc2ccccc2)cc1 20037859 XPDQFYIMOKSHGE-UHFFFAOYSA-N 468.427 5.997 0 40 JKAB CCCCCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccccc4)CC3)C2=O)cc1 20266107 DCDBNWPXDFRVNO-LYBHJNIJSA-N 465.619 5.072 0 40 JKAB CCOc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CCN(C)C4)cc1 20291895 IJVNGVULABXZCH-UHFFFAOYSA-N 463.628 5.126 0 40 JKAB Cc1c(Cl)ccc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc(-c3ccccc3)nc12 20295476 MZMCJMKHMCSRDO-UHFFFAOYSA-N 455.989 5.822 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 20460911 CHTTWBBCHQWDNO-LJQANCHMSA-N 456.995 5.030 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 20490673 XHOBPEMZNDEVLV-HXUWFJFHSA-N 498.670 5.188 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1cccc(OCc2ccccc2)c1 20611582 FXKBFSVNTDCPAV-UHFFFAOYSA-N 467.363 5.117 0 40 JKAB O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc21 20766784 AYRMXFXVDYKLLG-UHFFFAOYSA-N 460.530 5.373 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1Cl 20766823 LPHGKVUBWQHBOY-UHFFFAOYSA-N 458.942 5.181 0 40 JKAB CCOc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCc1ccccc1 22110749 XLNPBBWKDSJFRX-UHFFFAOYSA-N 462.575 5.338 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 22431877 XRXJLVHYZQZXLN-UHFFFAOYSA-N 489.062 5.903 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1C 22539546 HYSNCGRRMPSIFO-CPJSRVTESA-N 485.049 5.032 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1C 23127066 JBJVGKKJQOTOHY-UHFFFAOYSA-N 486.018 5.363 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 23224671 GCFKWHJPWCVLLE-KNSFSRGUSA-N 495.107 5.678 0 40 JKAB COc1ccc(-n2c([C@@H](C)N3CCCCC3)nn(CN3CCC[C@@H](C(F)(F)F)C3)c2=S)cc1 23841800 FDQSSOVAESQTPK-QZTJIDSGSA-N 483.604 5.191 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610736 QSCYIJLGFAERID-UHFFFAOYSA-N 499.032 5.100 0 40 JKAB Cc1cc(Oc2ccc(Cl)cc2Cl)nc(N2CC(=O)N(c3ccc(Cl)cc3)C2=N)n1 27644294 BFBSYVCEERSYEK-UHFFFAOYSA-N 462.724 5.325 0 40 JKAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1cccc2ccccc12)C[C@@H]1CCCO1 27995085 WAQSKMFYFQWJCV-FQEVSTJZSA-N 492.369 5.530 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)c(Cl)c1 30852071 QXFAQFIVBHRIJJ-HSZRJFAPSA-N 484.961 5.136 0 40 JKAB COc1ccc([C@@H](C)NC(=O)N[C@H](C)c2ccc(OC)c(Br)c2)cc1Br 31095471 YJTOWZJKOWCDOS-VXGBXAGGSA-N 486.204 5.350 0 40 JKAB CC(C)c1ccc(Nc2nnc(SCc3cc(=O)n4c(n3)sc3ccccc34)s2)cc1 32910178 BFHOTKGYFVLVMZ-UHFFFAOYSA-N 465.629 5.920 0 40 JKAB O=C(c1ccco1)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccccc1 32936401 FDZOBRZEEALYOM-DEOSSOPVSA-N 459.505 5.780 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccccc4)sc3c2)cc1F 33018905 IWGYGJVLUYXRHB-UHFFFAOYSA-N 480.590 5.796 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O)Nc1ccccc1 33722880 KEOMOGGWRRQLAD-YZSQISJMSA-N 494.572 6.094 0 40 JKAB CC(=O)O[C@H]1CC[C@H]2C(=CC[C@@H]3[C@@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)C1(C)C 34049063 CQQNBMVDVWGBMD-MJGAOAKXSA-N 468.766 8.740 0 40 JKAB C[C@]12CC[C@@H]3c4ccc(O[C@@H]5CCCCO5)cc4[C@@H](O)C[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1CCCCO1 34609767 MCLZNKNXAOPACD-IEIYAKKHSA-N 456.623 5.851 0 40 JKAB in-vitro COc1ccc(OC)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 35202246 BEWVCCBUFAHQRH-UHFFFAOYSA-N 474.966 5.027 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnnn3-c3ccc(C)c(C)c3)ccc21 39973607 LIXIIGLGIAFFTF-UHFFFAOYSA-N 456.575 5.138 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@]1(C)O 42875583 JPGOJQJBPLCRQP-HUVCIBQSSA-N 488.709 5.175 0 40 JKAB biogenic,in-vitro CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 57315769 KVJXVYIKWHQVCG-UHFFFAOYSA-N 461.993 6.977 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2CC)cc1 57523106 DIPVMVAILUJXRM-UHFFFAOYSA-N 460.603 5.485 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 59294086 LWVDBEILRBLTSN-UHFFFAOYSA-N 479.045 7.710 0 40 JKAB O=C(Nc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccccc32)cc1)Nc1ccc(Cl)c(Cl)c1 59474643 YUFBTVPUVXBSIH-QHCPKHFHSA-N 470.312 5.050 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1Cl 59557249 NBSIVHPTPZEVSZ-UHFFFAOYSA-N 454.401 5.876 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1cccc(Br)c1 59559217 LYLJEMXATKEFBN-UHFFFAOYSA-N 484.825 5.677 0 40 JKAB Cc1cccc(-c2noc(-c3cn(Cc4ccc(NC(=O)Nc5cccc(Cl)c5)cc4)cn3)n2)c1 64859881 DWIUANDJSPWPJF-UHFFFAOYSA-N 484.947 6.254 0 40 JKAB CCN1c2ccc(C(=O)Nc3ccc(Br)cc3F)cc2-c2ccccc2S1(=O)=O 65315075 VPNAEYGFPNVKIL-UHFFFAOYSA-N 475.339 5.036 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 84460252 JORKNXLKZARUNW-HHHXNRCGSA-N 478.600 5.025 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(c4ccc(Cl)cc4)[C@@]2(C)Oc2ccc(C)cc23)c(C)c1 100031379 RIQGKZQRCHFNPO-DPZBCOQUSA-N 492.044 6.065 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(O)=C2[C@H]1c1ccc(OC)cc1 100429383 BBQVFDXBFYEXJW-URAOTHONSA-N 482.580 6.664 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/Nc3nn4cc(C)nc4c4ccccc34)c3ccccc3C2=O)c(C)c1 102921683 OMDSEOHEEQLLMW-BUVRLJJBSA-N 473.536 5.448 0 40 JKAB COc1cccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(F)cc4)C3=C(O)C2)c1 104152970 RKQBKZVWTWGOSH-WTYVLRPYSA-N 456.517 6.404 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OCC 106723641 XWZQYMPBWOCUIY-UNOMPAQXSA-N 462.365 5.483 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 107935257 KQTRTGRKNNPALZ-LJQANCHMSA-N 463.434 6.024 0 40 JKAB Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)[C@H]2[C@H]4CC[C@H](C4)[C@@H]2S3)cc1 170620989 DPTHAGGFFIWJGR-ATWSUFBFSA-N 497.085 6.163 0 40 JKAB CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)o2)ccc1Cl 214233600 RUJTXIDVQGYTFM-CIAFOILYSA-N 485.920 6.152 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1c(Cl)cccc1Cl 222559495 AKJWOWXJMKCDDQ-KSFYIVLOSA-N 465.421 5.267 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 222605196 VLDGITUVUOHCSC-PXDATVDWSA-N 452.639 5.128 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 222904483 MXLJSKYDDKUCLS-AWEZNQCLSA-N 471.812 5.358 0 40 JKAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 222995607 GCBGHJGUYFKCFJ-GOTSBHOMSA-N 455.027 5.070 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 223088571 WUMIPOZJUROCPW-IAGOWNOFSA-N 451.007 5.044 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 223136187 AUTPBQVQSXMVCD-JKSUJKDBSA-N 485.452 5.698 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223191992 UXHHTVGCFNPIMM-LJQANCHMSA-N 473.853 5.433 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 223373289 MHJRZOOQESUYBM-CUBQBAPOSA-N 488.697 5.950 0 40 JKAB COc1ccc(CCNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)C(C)C)cc1 223418608 IJSLSANYFPLEML-AREMUKBSSA-N 479.020 5.433 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1Cl 223516101 PEBXDVJCARQCGU-ZEQRLZLVSA-N 460.990 5.871 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 223752555 KMRTVEROOGXYQE-RPWUZVMVSA-N 460.990 5.711 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223776349 ZTEQPIUYLUHNJP-DNQXCXABSA-N 471.538 5.226 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223791063 ZGNZGYXXNNWZSH-HSZRJFAPSA-N 495.516 6.589 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 223896850 BRZACPLBFYBHLC-JOCHJYFZSA-N 465.421 5.404 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 223903658 UCJFEDFYOOFAMH-KRWDZBQOSA-N 479.473 5.703 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)S(C)(=O)=O)c1 223971281 DPHHQWSPWUGDIK-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCSCc1c(Cl)cccc1Cl 223973897 KYTANLKSKLDUGI-HMAPJEAMSA-N 489.424 5.715 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 224018978 UFRPBJZJENGOHO-INIZCTEOSA-N 467.462 5.559 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n(-c2ccccc2)c1C 224035263 IMLDILFRBRQAQF-SXOMAYOGSA-N 482.609 5.703 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 224111719 QQABKNHNIIWIIL-MHZLTWQESA-N 474.670 5.562 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)c1 224254211 NSJCJMBSJREJMI-RPBOFIJWSA-N 468.582 5.144 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1C 224275682 FBAUJNUIMUAPFI-RPBOFIJWSA-N 492.570 6.685 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 224357097 SFGYJPUVDVSHJZ-QGZVFWFLSA-N 491.440 5.629 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1C 224450251 XFEDMTPCLXUNCD-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224452214 MCBFBYKGSXQFJK-ZEQRLZLVSA-N 473.529 5.444 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(Oc2ccccc2)cc1 224632558 CLJDVRJIVAAUIG-VCTRFXNDSA-N 496.636 6.032 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 224673918 JSFHBNLCSIICPW-QGZVFWFLSA-N 463.018 5.188 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 224702700 BOFTUYFEKXKTOV-OAQYLSRUSA-N 453.385 5.255 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224723643 JUVUTLURVQFQGN-OAQYLSRUSA-N 471.041 5.510 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224734316 CQBDFSVEGMFQFL-NRFANRHFSA-N 468.663 5.103 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224816773 QFWKQIWRGTZECW-PMERELPUSA-N 482.668 5.853 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1C 224874944 HBTAODVGVTWTSH-IBGZPJMESA-N 491.459 5.855 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1Cl 224884219 APFPIAOFTCRTOE-BJKOFHAPSA-N 496.419 6.840 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cn2)cc1Cl 224951026 KRHLVCIKOPUFIP-ZEQRLZLVSA-N 476.005 5.415 0 40 JKAB Cc1cccc([C@H](NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c2ccccc2)c1 224962134 DOXXCPXUOOHNDZ-HHHXNRCGSA-N 464.631 5.064 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1Cl 224968958 ZKDDODFBWPZTPW-DNQXCXABSA-N 494.041 6.665 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)cc1Cl 224969355 OBMBHQNKYUHUMR-ZEQRLZLVSA-N 479.964 6.320 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1C1CCCCC1 225041756 AGWXUMDRANRJCJ-IZLXSDGUSA-N 487.717 6.480 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 225154783 HUPFUVXJFPQZRX-XMMPIXPASA-N 475.460 6.182 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 225186757 IRVKBYKDYNUDNK-JOCHJYFZSA-N 460.977 5.114 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225291298 BHJXNMOVTZCJKJ-SSEXGKCCSA-N 482.668 5.935 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 225353827 VBPSFFALSPPXAI-FTJBHMTQSA-N 487.650 6.790 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 225368917 KPCODNIGIDHRHL-MUUNZHRXSA-N 472.629 5.239 0 40 JKAB CSc1ccccc1C(=O)Nc1ccc([C@@H]2CC(=O)c3cc4c(cc3-n3cccc32)OCCO4)cc1 225382222 ZSMMBROZDXUIJN-NRFANRHFSA-N 496.588 5.941 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 225432732 XXTFWRQNSCORJI-NDEPHWFRSA-N 491.075 6.056 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 225479387 JBKPJAIKKQOTHW-SANMLTNESA-N 481.011 5.578 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 225587996 RWXQUYMCZRDWLK-HTAPYJJXSA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 225693755 QCBHQSNBAFKZIT-FDDCHVKYSA-N 495.516 6.257 0 40 JKAB CCc1ccc(CC)c(CNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 225812435 HHSZYXSMMIHCMV-HXUWFJFHSA-N 480.630 5.075 0 40 JKAB S=C(NCc1ccc(Cl)cc1)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1 225935208 JROGTCKCZPCRAL-UHFFFAOYSA-N 473.090 5.377 0 40 JKAB Cc1nc(-c2cccc(NC(=O)c3ccc4c(c3)CCN4S(=O)(=O)c3ccccc3)c2)cs1 226089930 XERGGTXCQXYURZ-UHFFFAOYSA-N 475.595 5.122 0 40 JKAB Cc1cc(C)n(CCCC(=O)N2[C@H](c3cccc(C(F)(F)F)c3)C[C@]3(C)NC(=O)CCCC[C@H]23)n1 257276684 NUSIZBDTXSDCBA-HWBMXIPRSA-N 490.570 5.090 0 40 JKAB O=C(c1cccnc1-c1cncs1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257279075 OEYBSDMMZZWKQD-KRWDZBQOSA-N 464.978 5.457 0 40 JKAB C[C@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN(C(=O)CCC4CCCCC4)C3)C[C@H]21 257306206 STHQGUQAUHJMNC-GSDPDGKRSA-N 483.649 5.749 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCC[C@H](C)C4)cc3)CCCC2)cc1 260812540 FUCOCXPZBFRFDO-QFIPXVFZSA-N 450.623 5.647 0 40 JKAB CN(c1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 408546921 WYCPJIOUQBRXSV-UHFFFAOYSA-N 469.777 5.724 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCC(C)C)ccc2C)cc1C 408547838 NQHZKSDFWBIBCH-UHFFFAOYSA-N 493.629 5.051 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1cc2ccccc2o1 408615037 LDBFCCVBJAJGDL-UHFFFAOYSA-N 471.332 5.248 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc2Cl)c1 408628452 XNNAOQDVAQMMTN-UHFFFAOYSA-N 473.038 5.456 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2ccccc2C(=O)O)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408631953 BOWQEVMYHMVZKO-WQRHYEAKSA-N 467.890 5.301 0 40 JKAB CCc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)Nc4ccc(C)cc4C)c3)CC2=O)cc1 408638479 CNJGKVAKXMWNNZ-QFIPXVFZSA-N 455.558 5.110 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)Nc1cccc(Cl)c1 408643981 CLUUEMOTTFTWRU-UHFFFAOYSA-N 485.754 6.658 0 40 JKAB COc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1 408667209 PQWJMTUDKQLFBJ-NSXLHWASSA-N 467.562 5.108 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(F)cc3)cc2)c1 408671091 SPVKICSCVPNWHA-UHFFFAOYSA-N 492.547 5.950 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3Oc3ccccc3)c2)CC1 408701209 UILWDEDPPOQRJX-UHFFFAOYSA-N 485.005 5.805 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1)c1ccc(Cl)cc1 408751206 XSLSPDUKUSDVLI-CALCHBBNSA-N 471.003 5.604 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl 408839666 VGLPANJUFIGERD-NBVRZTHBSA-N 459.910 6.118 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 409092444 YHJZTZBYNDFRDR-UHFFFAOYSA-N 476.816 7.195 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccc(Cl)cc2)cc1C 409103840 WZZMOKPXNVTAMS-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB CCCc1sc2nc(SCCOc3ccc(C)cc3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409121294 YZEYUIMMEXVSDA-UHFFFAOYSA-N 478.683 6.750 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 409122704 AZAQACJWEFZUOS-NLRVBDNBSA-N 491.584 6.473 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(F)c1 409146613 UJPBSNHDONINNG-HSZRJFAPSA-N 485.964 6.268 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccccc2)cc1 409179976 RFXNZZPRPUGEAL-MUUNZHRXSA-N 452.506 6.055 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)Nc1ccccc1Br 409339547 VYAJJKUQKHDINV-OQLLNIDSSA-N 485.281 5.143 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2F)CO[C@H]1c1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 585290641 RVNXPVWPSFJTJI-ATZAZFCXSA-N 481.995 7.014 0 40 JKAB CCCC[C@@H](CC)COc1c(Br)ccc2c(OC[C@H](CC)CCCC)c(C=O)ccc12 1776010840 CLGFLHXLRQQTEH-NHCUHLMSSA-N 491.510 8.605 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1 654294 DHRLFQCVDYXJKN-UHFFFAOYSA-N 474.582 5.299 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 865324 QQBJUOIXJWWFGY-NVXWUHKLSA-N 454.374 5.815 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(C)cc3)cc2c1 879544 MSFJTLSTLIVKER-UHFFFAOYSA-N 475.589 5.774 0 40 JKAB COc1cc(C(=O)N(CCc2ccccc2)c2nc(-c3ccccc3)cs2)cc(OC)c1OC 882081 PBZWNHOCGXWLHH-UHFFFAOYSA-N 474.582 5.725 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c1 888286 VYWHHMGQJPDKKZ-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Br)cc2)n2nc(-c3cccnc3)nc2N1 940799 ZQZGTRHZEHBZPO-OAQYLSRUSA-N 487.361 5.030 0 40 JKAB Cc1cc(=O)oc2cc(OCC(=O)Nc3nc(-c4ccc(Br)cc4)cs3)ccc12 1030485 NATZEQYJAUGNCK-UHFFFAOYSA-N 471.332 5.005 0 40 JKAB CCOc1cc(NC(=O)c2ccc(Br)cc2)c(OCC)cc1NC(=O)Nc1ccccc1 1324579 NVJWORQRYTTXOQ-UHFFFAOYSA-N 498.377 6.143 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327649 BZFITRBEAXZXSN-UHFFFAOYSA-N 451.910 5.408 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)c(F)c2)o1 1333619 LYTIJQFKICTIJZ-XMMPIXPASA-N 454.567 5.473 0 40 JKAB Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1sc2ccccc2c1Cl 1743194 FPAYDMJYVACDDC-UHFFFAOYSA-N 488.124 8.587 0 40 JKAB O=C(NCc1ccccc1)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1 1771317 YQTOTXGFZFUJCE-ULJHMMPZSA-N 490.481 6.053 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCCC3)N1c2ccccc2Sc2ccc(Cl)cc21 2074154 PWMYSGDBDYHXKC-UHFFFAOYSA-N 496.082 7.145 0 40 JKAB COCCCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1 2074563 VTSALAUZOJENDF-UHFFFAOYSA-N 473.042 5.663 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCc1ccccc1Cl 2201103 VGYORIZAWUROSZ-UHFFFAOYSA-N 462.929 6.416 0 40 JKAB biogenic Cc1c(OC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)ccc2c3c(c(=O)oc12)CC[C@H](C)C3 2217317 BHZVQLJALBKZER-IVMQYODDSA-N 483.605 5.463 0 40 JKAB CC(C)Cc1nc2sc3c(SC/C=C/c4ccccc4)ncnc3c2c2c1COC(C)(C)C2 2221952 DOHYSESVMFPADF-DHZHZOJOSA-N 475.683 7.095 0 40 JKAB COc1ccc(CCNc2ncnc3c2oc2nc(CC(C)C)c4c(c23)CC(C)(C)OC4)cc1OC 2230727 NQLVIUDCYJGOIM-UHFFFAOYSA-N 490.604 5.493 0 40 JKAB CCOc1ccc(NC(=O)CSc2ncnc3c2sc2nc(CC(C)C)c4c(c23)CCC4)cc1 2397462 MWKOLJBXZDUDQR-UHFFFAOYSA-N 492.670 6.056 0 40 JKAB Cc1oc2cc(OCc3ccccc3Cl)ccc2c(=O)c1Oc1ccccc1Br 2399683 PQXAPFCEFNUFCC-UHFFFAOYSA-N 471.734 6.889 0 40 JKAB biogenic O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2404073 WOSZULVQTWDTIA-UHFFFAOYSA-N 459.461 5.916 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 2422487 MICUDCKTBRZGIU-IBGZPJMESA-N 467.934 5.009 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2c(C)cccc2Cl)cc1 2430234 XZNPWGSJHRZVHL-UHFFFAOYSA-N 477.004 6.673 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2-c2ccccc2)cc1 2444880 LKXLRWNLPMQRHD-UHFFFAOYSA-N 479.403 5.736 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(C)cc2)cc1 2450201 DPZQRUOFTJUEAS-UHFFFAOYSA-N 492.004 5.585 0 40 JKAB Cc1ccc(-n2nc(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)sc2=S)cc1Cl 2618400 PRXFUJWCMKTVAK-UHFFFAOYSA-N 490.075 6.660 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)n(-c2ccccc2)n1 2660740 LFNVQGHNQMZZIP-UHFFFAOYSA-N 490.608 5.633 0 40 JKAB O=C(Nc1nc2ccc(Br)cc2s1)c1ccccc1OCc1ccc(Cl)cc1 2663468 PYSNAEYPGTVAIF-UHFFFAOYSA-N 473.779 6.544 0 40 JKAB C[C@H](CNc1nc2c(-c3cccc(Br)c3)nnn2c2ccccc12)c1ccccc1 2713113 YGXXOBCQKPXBSI-MRXNPFEDSA-N 458.363 5.923 0 40 JKAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3163870 CUBDPYXFCHPVPD-UHFFFAOYSA-N 491.638 5.780 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1Cl 3203187 LTTSHZJVJRSMHK-UHFFFAOYSA-N 469.312 5.295 0 40 JKAB CCN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(SC(F)F)cc1)c1ccccc1 3240915 CPSSCPGOYIIWKG-UHFFFAOYSA-N 497.596 5.789 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)cc1 3263697 ZJKSSYSOZLPBGN-UHFFFAOYSA-N 478.592 6.547 0 40 JKAB CC(C)c1ccc(Nc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)s2)cc1 3273818 AVDSHEDKPKCYJI-UHFFFAOYSA-N 490.679 7.327 0 40 JKAB CCc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccc(Cl)c3)n2-c2cc(C)ccc2C)cc1 3294782 AWMRAKHABZGATE-IBGZPJMESA-N 491.060 6.886 0 40 JKAB Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)n1 3315129 LHJIRSYGOGFCCK-UHFFFAOYSA-N 494.645 6.973 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3scc(-c4ccco4)c3c(=O)n2-c2ccccc2)c(C)c1 3440240 JCAXTHZZEYNSIS-UHFFFAOYSA-N 487.606 6.055 0 40 JKAB CC(C)(C)c1cc(-n2c(-c3cccnc3)nc3cc4c(cc32)OCCO4)cc(C(C)(C)C)c1O 6014872 IOYQRAWLUFVHER-UHFFFAOYSA-N 457.574 6.159 0 40 JKAB CC(C)(C)NC(=O)[C@H](c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1 6075112 RNBFHCKZYUJYQA-VWLOTQADSA-N 471.626 6.042 0 40 JKAB COCCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc(-c2cc(OC)ccc2OC)cs1 6075326 DELZOBOTPMETAI-UHFFFAOYSA-N 454.592 5.418 0 40 JKAB CCC(=O)Nc1ccc(-c2nnc(SCc3ccc(C(=O)Nc4nccs4)cc3)n2CC)cc1 8438431 HHDPDXXEHLYHLK-UHFFFAOYSA-N 492.630 5.315 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2c1cc(NS(=O)(=O)c1cc(C)ccc1C)c1ccccc12 8438989 YCCSELNUQINWPG-UHFFFAOYSA-N 499.588 6.847 0 40 JKAB COc1cc(C(=O)Nc2cc(C)c(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc(OC)c1OC 8591049 LBBPHRRPMCGVJF-UHFFFAOYSA-N 468.893 5.440 0 40 JKAB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2cccs2)nc(-c2ccncc2)n1 8622987 BPAGIMJLSCAPKH-BDTNDASRSA-N 475.662 5.112 0 40 JKAB biogenic,in-vitro CC(C)CCSc1nnc2c3c4c(sc3nc(SCc3ccccc3)n12)CCCC4 8743508 BABOZPBXGDJXOB-UHFFFAOYSA-N 454.690 6.648 0 40 JKAB COc1ccc(OC)c([C@@H]2CC(c3c(-c4ccccc4)c4cc(C)ccc4[nH]c3=O)=NN2C(C)=O)c1 8774962 DPCXBIJFSDSNJJ-VWLOTQADSA-N 481.552 5.218 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccc(C)cc3Cl)nc2c1 8832140 PHILNCIQOGOKRI-UHFFFAOYSA-N 461.732 7.024 0 40 JKAB CCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)c1 8845508 BQJSOJNVCSWRIN-NDEPHWFRSA-N 497.551 5.435 0 40 JKAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCC23CC4CC(CC(C4)C2)C3)cc1 8856100 SGSNCNWEIRHRFS-VSFNCYNZSA-N 497.705 5.228 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 8868794 SVCWUZLIKZOOIN-NXQSREIDSA-N 458.528 5.490 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cc(Br)ccc1OC 8899630 AZNMTYUMOUWTQC-UHFFFAOYSA-N 495.373 6.650 0 40 JKAB Cc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H](c2ccco2)N2CCCC2)cc1 8917524 IDHKUXPOUZNTLL-PXDATVDWSA-N 454.526 5.077 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)c4ccccc4)c2)N3)C1 8919846 XPKGHSVVCLGOIJ-YADARESESA-N 474.626 6.937 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc(C(=O)Nc2cc(C)ccc2C)c1C 8926533 SRQXBJBDAWVCRD-UHFFFAOYSA-N 486.977 5.383 0 40 JKAB CC(=O)Nc1cccc(NC(=O)Cc2csc(SCc3ccc(Br)cc3)n2)c1 8935427 HGIXCMAEIFNXIN-UHFFFAOYSA-N 476.421 5.338 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc5c(c4)CC(=O)N5)cs3)[C@H](c3ccco3)C2)cc1 8987606 YDHIORYZPPCZSW-QFIPXVFZSA-N 456.527 5.262 0 40 JKAB CNC(=O)CSc1nnc(COc2ccccc2-c2ccccc2)n1-c1ccccc1C(F)(F)F 9023036 GBWZFHMXRUGCHQ-UHFFFAOYSA-N 498.530 5.370 0 40 JKAB COc1ccc(-c2nc3c(c(SCc4ccc(Cl)cc4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116337 JDOXPSJZYSOJCH-UHFFFAOYSA-N 492.000 5.990 0 40 JKAB COc1ccc(CNC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1OC 9127842 FJOYSTAIGKOPFE-UHFFFAOYSA-N 459.571 5.169 0 40 JKAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)N[C@H]1CCCc2ccccc21 9129139 UPIMGGIAMNJPRU-DHLKQENFSA-N 498.608 5.066 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1 9192182 DRDLVKUWBVKWND-NDEPHWFRSA-N 496.607 6.822 0 40 JKAB Cc1ccc(OCc2c(C(=O)Nc3ncc(Cc4ccc(C(C)C)cc4)s3)oc3ccccc23)cc1 9201805 PSPMFFIIIINZNZ-UHFFFAOYSA-N 496.632 7.743 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2ccc3c(c2)CCC(=O)N3)c1 9205076 VVRAWJFHEGSFFS-UHFFFAOYSA-N 468.582 5.026 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)s1 9209589 GYRBDNUBAGGWGX-HXUWFJFHSA-N 465.962 5.734 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCC[C@H]1c1nc2ccccc2s1 9253273 QWNGPFSLJBMJEJ-QHCPKHFHSA-N 497.686 5.157 0 40 JKAB Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(Oc4ccccc4)cc3)nc2c1 9273903 JJSLUIJXMQHJNY-UHFFFAOYSA-N 465.578 6.947 0 40 JKAB COc1ccccc1OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@H]3c1ccccc1 9281795 ONCMEBQGYPTRDY-AREMUKBSSA-N 486.531 6.151 0 40 JKAB Oc1cc(OCc2c(F)cccc2Cl)ccc1-c1n[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1 9282258 YAVGYLJBHYYHQI-UHFFFAOYSA-N 497.275 7.493 0 40 JKAB COc1ccc(Br)cc1-c1nc(COC(=O)CCc2c[nH]c3ccccc23)cs1 9284266 JYZBSBIWRZOKLW-UHFFFAOYSA-N 471.376 5.739 0 40 JKAB O=C1Nc2ccccc2/C1=C\c1ccc(OCc2ccc(I)cc2)c(Cl)c1 9296354 YQJNXWWSDAIESY-WOJGMQOQSA-N 487.724 6.016 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1 9409169 FLMHQEXWMIAAHW-SSEXGKCCSA-N 495.623 6.529 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CC1 9462944 LPPUCZAIBRYAEO-HXUWFJFHSA-N 453.995 5.166 0 40 JKAB O=P1(c2ccccc2)CN(c2ccccc2)CP(=O)(c2ccccc2)CN(c2ccccc2)C1 9554207 HKVBMBRSNCQXBN-UHFFFAOYSA-N 486.492 6.220 0 40 JKAB Cc1ccccc1-n1nnnc1C1(NN(c2ccccc2)c2ccccc2)CCC(C(C)(C)C)CC1 9724087 QANNNZUYJWMXHC-UHFFFAOYSA-N 480.660 6.745 0 40 JKAB Cc1nc(Cc2nnc(SCC(=O)N[C@H](c3ccccc3)c3ccc(Cl)cc3)o2)cs1 9865422 XVYWRZWBCZGQAG-OAQYLSRUSA-N 471.007 5.077 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3C)nc2c1 10003876 OUWAMEUMLBMZRE-UHFFFAOYSA-N 459.527 5.276 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4cccc(OCC(C)C)c4)ccc3o2)cc(OC)c1OC 10120257 DASXWQCGAHKTAE-UHFFFAOYSA-N 476.529 5.808 0 40 JKAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 10701634 UYMXZQCTQRDRRY-UHFFFAOYSA-N 473.451 5.025 0 40 JKAB COc1ccc(C(=O)[C@H](Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)c2ccccc2)cc1F 11865501 AATRRBGACGQTOC-SSEXGKCCSA-N 480.491 6.611 0 40 JKAB CCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 12193561 FYQZRWPJDDXPPI-XNMGPUDCSA-N 462.977 6.770 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(-c2nc3ccccc3s2)s1 12378206 DYDPUJLWCXIHTP-UHFFFAOYSA-N 453.548 7.085 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(Cl)cc1Cl 12532392 XJOKBIYRTGJHPA-HZPDHXFCSA-N 469.434 5.327 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2Cc2c(F)cccc2Cl)CN1Cc1ccc(F)cc1 12539708 NYCCMJSLFADRBM-KRWDZBQOSA-N 451.904 5.532 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(S[C@H](C)C(=O)Nc3ncc(Cl)cc3Cl)nc2c1 12546900 SBPKZMZHXGJIEF-CQSZACIVSA-N 484.408 6.732 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 12561237 IDHSWRAXURQYND-RBJSKKJNSA-N 451.545 5.797 0 40 JKAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)CCCC(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 12658908 JXKPZJLFMOOKFI-WZONZLPQSA-N 496.648 5.490 0 40 JKAB biogenic Cc1cc(C)c(C(=O)[C@H](C)Sc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1C 12782016 IRAJYQMUSODREO-IBGZPJMESA-N 499.658 5.200 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2Cn2nc(-c3ccccc3Br)[nH]c2=S)c1 12897147 OCMNMDFEQATXEQ-GOSISDBHSA-N 475.412 5.182 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1cccc(Cl)c1Cl)CC2 12995262 AWSLIGIIVJFLKE-QHCPKHFHSA-N 477.413 5.658 0 40 JKAB C[C@@H](OC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 13075987 XTBMCOLDTIABGZ-BLMTVLTRSA-N 476.598 5.153 0 40 JKAB COc1cccc(-n2nc(C)c(CCC(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)c2C)c1 13118119 XYVFETHRQVFOGT-UHFFFAOYSA-N 484.604 5.054 0 40 JKAB O=C(c1cc2c(s1)CCCC2)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 13164905 ULNTYUYNOGUTCH-UHFFFAOYSA-N 458.381 5.244 0 40 JKAB O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1 13372478 CVLNLGBFNQSDGT-UHFFFAOYSA-N 459.152 5.180 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1 13497703 CPBRBKYBBNQVTO-AREMUKBSSA-N 497.060 5.782 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)c1 13497940 LBJYFAFUSZJXKV-SANMLTNESA-N 480.605 5.267 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500164 ZLFHBEYJKTYQAD-VWLOTQADSA-N 474.609 5.140 0 40 JKAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2cccc(C)c2)cc1 13501815 ANKZGYMHOZWAMT-XMMPIXPASA-N 492.645 5.168 0 40 JKAB Cc1csc(NC(=O)CCC(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccccc2)n1 13505635 MXNJKSZOJSRLFV-VWLOTQADSA-N 490.629 5.004 0 40 JKAB COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C)cc3)c2)cc1Cl 14115606 DHJMAUIGQNZNPZ-UHFFFAOYSA-N 495.384 5.372 0 40 JKAB Cc1cc(OCC(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)ccc1Cl 14277554 KKWNSQWWNHUKMH-UHFFFAOYSA-N 477.800 7.249 0 40 JKAB COc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1OC1CCCC1 15082704 PTUHDOPPYGRMNC-SFHVURJKSA-N 481.545 6.057 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 15946776 ABUUMDJDWFQAMQ-GOSISDBHSA-N 483.678 5.584 0 40 JKAB CCC[C@@H](Oc1ccc(Br)cc1)c1nc2c3cc(OC)c(OC)cc3nc(S)n2n1 15962724 TXQUPVHAFRNVNR-MRXNPFEDSA-N 489.395 5.266 0 40 JKAB CCN1c2ccccc2Sc2cc(/C=C/[C@@]34NC(=O)CCN3c3ccccc3C4(C)C)ccc21 16681651 ARFQBIVYUATVIY-HPXJJZNJSA-N 467.638 6.336 0 40 JKAB CC(C)COC(=O)c1ccc(NC(=O)[C@@]23CC[C@@](C)(c4nc5ccccc5nc42)C3(C)C)cc1 16739531 MSCKIBAFIZVYJR-WUFINQPMSA-N 457.574 5.410 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1 16789128 XNSFHOTZKFFUHR-UHFFFAOYSA-N 470.381 6.225 0 40 JKAB CCCCOC(=O)c1ccc(N[C@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)cc1 16790942 AZEYUWOTFDVKPR-HXUWFJFHSA-N 457.785 5.490 0 40 JKAB Oc1ccc(-c2csc(N3N=C(c4ccc5ccccc5c4)C[C@@]3(O)C(F)(F)F)n2)cc1 16949286 APHNHOZAMQPONC-JOCHJYFZSA-N 455.461 5.534 0 40 JKAB Cc1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1 17180228 JQQCPGZCUOFUEI-UHFFFAOYSA-N 495.004 5.023 0 40 JKAB CC1=C(C(=O)OC2CCCCC2)C(/C=C/c2ccccc2)C(C(=O)OC2CCCCC2)=C(C)N1 19418220 AGWZTGSJYHLIJV-VHEBQXMUSA-N 463.618 6.219 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20043578 ZOKNXFYCMSOYKV-AREMUKBSSA-N 464.631 5.581 0 40 JKAB Cc1ccc(N2CCN(CN3C(=O)S/C(=C/c4ccccc4Cl)C3=O)CC2)cc1Cl 20266080 KDVZKJVHTRFTHG-UDWIEESQSA-N 462.402 5.118 0 40 JKAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 20456145 WCAXGCMFOOUWED-HXUWFJFHSA-N 493.412 5.899 0 40 JKAB CCCc1nnc2sc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nn12 20609668 PDKOJFXXXFNLMY-UHFFFAOYSA-N 488.425 6.579 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(Cl)cc2Cl)n2c1nc1ccccc12 20802003 WXDXHHHJTHBFCC-RTWAWAEBSA-N 474.388 5.649 0 40 JKAB CSc1ccccc1NC(=O)COc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 22233269 JGAROCZYEZVUAF-UHFFFAOYSA-N 491.034 5.046 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1Cl 22312121 VHUJZXFAKCOOGU-XMMPIXPASA-N 469.006 5.038 0 40 JKAB CC1CCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)cc2)CC1 22532973 JYFQSHSWNZEWFT-UHFFFAOYSA-N 481.593 5.111 0 40 JKAB Cc1cc(NC(=O)COc2ccc(C3CCCCC3)cc2)c(C)cc1I 22571843 GMNSWPQZPJNPEV-UHFFFAOYSA-N 463.359 5.973 0 40 JKAB Cc1ccc(-c2nn(-c3cc(Cl)cc(Cl)c3)c(-c3ccc(C)cc3)c2Br)cc1 22707977 FKQBUXYRXYBAMP-UHFFFAOYSA-N 472.213 7.892 0 40 JKAB Cc1cccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCN(c3ccccc3F)CC2)c1 22852345 LKNWJIXEYUDWBS-QFIPXVFZSA-N 489.576 5.116 0 40 JKAB CCOc1cc(CN(C(=O)c2cc(Br)ccc2F)C2CC2)ccc1OC(F)F 24310610 UNZOMTLEEMCUCQ-UHFFFAOYSA-N 458.274 5.393 0 40 JKAB O=C(NCc1cccc(Br)c1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 28539686 MZNAUCSYFFJWHG-UHFFFAOYSA-N 494.392 6.656 0 40 JKAB Cc1cccc(CSc2ncc(Sc3ccc(Cl)cc3)c(C(=O)Nc3ccccc3)n2)c1 28580700 FUZRUEIFYHXHOS-UHFFFAOYSA-N 478.042 7.134 0 40 JKAB O=C(c1ccco1)N1CCN(c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2Cl)CC1 30822864 CHWBKMYGXKJDNP-UHFFFAOYSA-N 477.992 5.346 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2s1 33018276 BWNZNKUSLUMGQR-UHFFFAOYSA-N 483.018 6.633 0 40 JKAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4ccc(F)c(Cl)c4)CC3)ncn2)cc1 33311998 ZMOIHPANGOZSAI-UHFFFAOYSA-N 468.960 5.157 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4C)o3)C(O)=NC2=S)cc1 33407223 MWJFBDFDZCYXRY-DEDYPNTBSA-N 460.511 5.187 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1ccc(C)c(Cl)c1 33445468 MYEKODFEIBYQLN-HSZRJFAPSA-N 498.004 5.434 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 33736868 VTLULZSVBIUCIS-RCZSKKKRSA-N 453.608 5.683 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1cccc(Br)c1 34933242 LGMANHNGXCXPEU-UHFFFAOYSA-N 455.695 5.155 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1Cl 35270349 TXGFWONZYFPCJS-UHFFFAOYSA-N 488.396 5.771 0 40 JKAB C=CCOc1c(Br)cc([C@@H]2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1OCC 35395020 PWOIGUWKFVKEFN-GOSISDBHSA-N 479.396 5.180 0 40 JKAB O=C1N/C(=N/c2ccccc2Br)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 35646813 CCNUJETUXIMVCU-WQRHYEAKSA-N 470.304 5.509 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CCCC[C@H]2c2nc3ccccc3s2)c1 36479430 GZMNIZAQOGPEFP-VXKWHMMOSA-N 465.619 5.204 0 40 JKAB O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)[C@@H]1CCCN(C(=O)c2ccoc2)C1 36811562 PFWRMRZKBOKEKR-GFCCVEGCSA-N 497.429 5.221 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)/C=C/c4ccccc4)cc3)s2)cc1 39755735 DNSREOYJKDFMSZ-FRKPEAEDSA-N 456.527 5.118 0 40 JKAB C[C@H](c1ccc(Cl)cc1)N(C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)C1CC1 40070286 OVFBJJIOQKDMOD-OAHLLOKOSA-N 499.435 5.285 0 40 JKAB Cc1csc(NC(=O)CSc2ncc(-c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)n1 44086107 UVDQKJGVAZHUSA-UHFFFAOYSA-N 475.426 6.342 0 40 JKAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)c3cccc(OCc4cccnc4)c3)n2)cc1 59274941 LCNZIBPZWOTGFM-QGZVFWFLSA-N 472.570 5.234 0 40 JKAB CCN1c2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2-c2ccccc2S1(=O)=O 64762090 QAJDMEIMZACSFX-UHFFFAOYSA-N 480.895 5.807 0 40 JKAB COc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(C)ccc4[nH]c3=O)=NN2C(C)=O)c(OC)c1 79112243 APKLWNUNFVWVST-RUZDIDTESA-N 481.552 5.218 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccccc3C(C)C)cc1)=NCC2 95929420 QBFISBIMCHCDAI-UHFFFAOYSA-N 457.574 6.059 0 40 JKAB O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(Br)cc(C(F)(F)F)c1 98072811 RAGWUTHREAXTCW-UHFFFAOYSA-N 482.627 5.941 0 40 JKAB O=C(O)c1cc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)ccc1Cl 100071626 CHERTHIULYKQID-DOOQXGAZSA-N 481.935 5.462 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1cccc(OCCC)c1 102641332 UZKQPJLQFYROBD-GDLZYMKVSA-N 474.645 7.848 0 40 JKAB COc1ccc(C(C)(C)C)cc1N/C=C1/C(=O)N(c2ccc(OC)c(OC)c2)C(=O)c2ccccc21 103004360 YHGILGWWBMWRSL-OQKWZONESA-N 486.568 5.650 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=Cc5c(ccc6ccccc56)N4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)cc1 103512015 XRMGIPUNQCJPDW-FKWFRFQNSA-N 484.555 5.421 0 40 JKAB O=C(/N=c1/sc(-c2ccccc2)c(-c2ccccc2)n1CCc1ccccc1)c1ccccc1 103845208 GRUHJUYYRODDFI-NVQSTNCTSA-N 460.602 6.867 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)c1OCc1ccc(Cl)cc1 214069141 UICYQQUXZOUMNA-HYARGMPZSA-N 465.958 6.164 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222494130 NCZNQJDUMZWMQU-MUUNZHRXSA-N 456.630 5.849 0 40 JKAB CC(C)CSc1nnc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)s1 222611660 JIABMUWWYPZILD-NRFANRHFSA-N 484.672 5.313 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(OCc3ccccc3Cl)cc2)cc1C(C)C 223330794 HOXKXTIVRDHBQP-LJQANCHMSA-N 451.994 6.850 0 40 JKAB CC[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223403118 PRKLYPKXNUHILE-QGZVFWFLSA-N 499.445 5.004 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 223628977 OXKJTGRQKPGTSB-NRFANRHFSA-N 465.421 5.267 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)(C)C)ccc2C)cc1C 223689845 QXYVWTUTOMAULA-UHFFFAOYSA-N 494.657 5.519 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 223879097 MQANQZQIJSUXAG-INIZCTEOSA-N 453.435 5.088 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 223929792 OAJFUMHCUMVEOB-QHCPKHFHSA-N 479.448 5.713 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 223984695 QKHSZEKFEKDSTL-DQEYMECFSA-N 471.561 5.147 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 224346276 QLUVTRRHUWOILY-FTJBHMTQSA-N 473.045 6.574 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 224377303 HWUNRJOHHAQFFG-GOSISDBHSA-N 481.489 5.806 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)c1 224387437 XMFJHQXMRXXUFA-SVBPBHIXSA-N 497.620 6.429 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224509556 XXASGUFHHLKJMF-QHCPKHFHSA-N 463.449 5.993 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1COc1ccccc1C(C)(C)C 224511320 NOQLBDQXKRYGED-UHFFFAOYSA-N 471.519 7.233 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)c(OC)c1 224817244 LTMPAHOIMJERRY-RRPNLBNLSA-N 484.625 5.683 0 40 JKAB Cc1cc(C)c(N(CCCC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)c(C)c1 224823966 ZSYQRZVBGGKXRY-UHFFFAOYSA-N 464.587 5.696 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 224875355 OVEHCIJRWIFBNL-VWLOTQADSA-N 481.061 5.597 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)ccc1F 224910272 BNONRIRGUBTDHH-BJKOFHAPSA-N 463.965 6.620 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225032481 OLSAZAXZBJDQBD-VWLOTQADSA-N 487.109 6.469 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 225035681 JSPIIJWEJPHSBI-VWLOTQADSA-N 499.438 5.537 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 225137709 WCDNDGHTGMHYDL-HZPDHXFCSA-N 485.452 5.698 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 225186667 JJVZSSMPWDGINF-HSZRJFAPSA-N 477.432 5.629 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225207782 ZFTISSHJKPTHKT-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 225208152 ZAOSWHJYXGLFPB-VWLOTQADSA-N 454.586 5.078 0 40 JKAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)s1)c1ccc(Cl)cc1Cl 225230194 WBRMEERFQICBTN-UHFFFAOYSA-N 498.200 5.205 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225353769 CGQIJBNAXOLSJC-VWLOTQADSA-N 487.109 5.872 0 40 JKAB C[C@@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)C1 225553882 NHTUEJMHOJUKMZ-FGZHOGPDSA-N 469.069 6.537 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 225568463 OYWBYGWXSKHGRK-MUUNZHRXSA-N 456.630 5.437 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(C(C)C)c1C 225684391 DZDSTJMWFIXHGN-IZZNHLLZSA-N 475.662 5.391 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225691192 FDHNUQBDLOOQAL-DFBJGRDBSA-N 491.503 6.772 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 225749400 AQIRYJAZYJJCFU-YCRPNKLZSA-N 453.385 5.397 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 225751372 LZRZLRRIOSMEJB-WZONZLPQSA-N 477.070 5.304 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 225864603 LLBORQRJFXQRGL-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB O=C([C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N1CCc2cc(Br)ccc21 225906765 CCBQJRVJQCBTAR-INIZCTEOSA-N 468.222 5.557 0 40 JKAB Cc1cc(-n2cccc2)cc2nc(-c3cc(I)ccc3Br)oc12 226248689 XLTYZHWCKQTPFM-UHFFFAOYSA-N 479.115 5.961 0 40 JKAB O=c1c(=Cc2ccc(-c3ccc(Cl)cc3)o2)sc2nc(-c3ccccc3Br)nn12 254764581 RANRTBSOAAJOCO-UHFFFAOYSA-N 484.762 5.042 0 40 JKAB Cc1nnc(S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)O)o1 408632109 ZEKKHVPYDLZRGG-JMIUGGIZSA-N 474.369 6.214 0 40 JKAB CCn1c2ccccc2c2cc(/C=C(\Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)O)ccc21 408635342 ZPDUTEAODFLQOX-HMAPJEAMSA-N 474.973 6.471 0 40 JKAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)c1 408636355 OVKAFYGPOPGKJX-UHFFFAOYSA-N 493.368 5.014 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)cc2)cc1 408639345 FTQHXKRKJBFGEC-SFHVURJKSA-N 462.977 6.421 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)c(C)c2)cc1C 408675106 RUGVRHHDTZUQHU-UHFFFAOYSA-N 493.412 5.737 0 40 JKAB Cc1cccc2c(C(=O)Nc3ccc(NC(=O)c4ccccc4)cc3)cc(-c3ccccc3)nc12 408679016 FYOUYXSHXKOOLN-UHFFFAOYSA-N 457.533 6.715 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccccc4C)cc3)C(=O)[C@H]2C1 408686380 SHWFTYWDSDVQFQ-VWNXMTODSA-N 466.537 5.885 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2cccc(Cl)c2)n(-c2ccc(F)cc2)n1 408696028 VFRXGDPRDYMWJR-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1)c1ccc(-c2ccccc2)cc1 408696880 FQCSBSQYMBWXGM-UHFFFAOYSA-N 477.495 5.780 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1ccc(C(=O)N(C3CCCCC3)C3CCCCC3)cc1)C2=O 408722894 YFBSGPVSRXKDCJ-PWUYWRBVSA-N 464.650 6.110 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C(=O)N1Cc1ccccc1F 409064293 CMIBOSUFUBKIRJ-CIAFOILYSA-N 499.311 5.399 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccc(Cl)cc2)c1 409118090 OTWJVAYFDFDKCF-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)c(Br)c2)c2ccccc21 409119505 SPPARWJQZULZHL-JCMHNJIXSA-N 462.387 6.634 0 40 JKAB O=C1S/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C(=O)N1CCCc1ccccc1 409137570 VYFAYIFTNBIQOO-LTGZKZEYSA-N 456.489 6.165 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409180266 QNBFLOIVRGDTOX-NEEDUVGISA-N 482.693 6.955 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1 409191920 QKBOJNSPVOIOKC-MOSHPQCFSA-N 496.744 5.975 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(Br)cc2)nc1-c1cc(C)ccc1C 409201170 WFEKCGJZWNYLSI-UHFFFAOYSA-N 485.447 6.744 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccc(F)cc4)c(Br)c3)C2=O)cc1 409248629 LQIRGJKRLJIKFZ-LPYMAVHISA-N 495.348 5.569 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409251911 AJTIKHGDOYMCRI-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409252842 XXPLTKBNOJONQI-WSDLNYQXSA-N 480.923 5.468 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3cccc(C)c3)c(Br)c2)cc1 409259897 HHRBYLRVAMOTIP-UHFFFAOYSA-N 469.379 5.786 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 409331231 DKEUTXLBUQQGRA-YFJHUXEUSA-N 469.924 5.170 0 40 JKAB CCc1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C 409367380 VTOQJUQGVKAORA-UHFFFAOYSA-N 464.631 5.312 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccccc2O)c(C)c1 409412492 PBIKZOJFRCEWDS-UHFFFAOYSA-N 458.587 5.604 0 40 JKAB Cc1cnc(Nc2cccc(C3CCN(C(=O)C4(NC(=O)CC(C)(C)C)CCCCC4)CC3)n2)s1 585263455 KKYZYBKJIYVTCS-UHFFFAOYSA-N 497.709 5.551 0 40 JKAB Cc1cccc2c1N(C(=O)C1CCCCC1)CCCN(C(C)C)CCN(C(=O)c1cccnc1C)C2 643568710 IVHSMHKVJNKEQK-UHFFFAOYSA-N 490.692 5.368 0 40 JKAB CCCN1CCCCCCCN(C(=O)CCC2CCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582835 BJIOMXUQNVAWAO-IAPPQJPRSA-N 482.709 6.602 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(Cl)c3)c2C(=O)NCc2ccco2)C1 643942 JWYTYRXZWWSGII-INIZCTEOSA-N 471.022 6.328 0 40 JKAB Cc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)cc1C 659285 NMTIXCZLSFZWCC-OALUTQOASA-N 493.327 6.175 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(COc2ccc3ccccc3c2)o1 668956 LXSSWRBWAOVWCC-UHFFFAOYSA-N 469.278 5.869 0 40 JKAB CC1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Cl)c(Cl)c2)N3)CC1 866849 DADVXYDZZDZGMA-NVXWUHKLSA-N 461.315 5.722 0 40 JKAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 867031 TTWRCEJYIVWEGS-JKSUJKDBSA-N 487.284 5.919 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)Nc2ccc(F)cc2)cc1 884119 NPLUHIJGGMEOKX-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB Cc1cc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1 900894 IBBZUYZIFLMPHJ-INIZCTEOSA-N 483.519 5.776 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2cccc(C)c2)cc1 921376 MTAFXIPGZMOXNF-SANMLTNESA-N 472.589 5.021 0 40 JKAB O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)c(Cl)cc1Cl 1062863 MERKRZAPWYVNCC-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB O=C(NCc1ccc(F)cc1)[C@@H](c1cccs1)N(C(=O)c1ccco1)c1cccc2ccccc12 1353835 WRQUQCMNCWXQOZ-AREMUKBSSA-N 484.552 6.338 0 40 JKAB Cc1sc2nc(Cc3ccccc3)nc(N3CCN(C(=S)NC4CCCCC4)CC3)c2c1C 1357335 WQPVYVFKCAETPU-UHFFFAOYSA-N 479.719 5.228 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375254 BWBGLMQYGSFQOV-DEOSSOPVSA-N 476.650 5.462 0 40 JKAB O=c1c(SCc2cccc(F)c2)c(SCc2cccc(F)c2)cnn1-c1ccccc1 1693198 QIHKZJQVQOBZCB-UHFFFAOYSA-N 452.551 6.095 0 40 JKAB CCN(C1=C(Sc2ccccc2)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O)c1ccccc1 1809097 DTWCOBOERZFEMP-UHFFFAOYSA-N 468.500 6.109 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(-c2nc3ccc(C)cc3o2)cc1 1866403 SMQCPUDOHIJFBI-UXBLZVDNSA-N 453.325 6.771 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccc(Br)cc1 2067693 YBICQFZEDZXOFE-UHFFFAOYSA-N 472.136 6.272 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)sc2c1CCCCC2 2081274 GFDULDDKOPFLTP-HNNXBMFYSA-N 450.000 5.952 0 40 JKAB CCCOC(=O)c1ccc(N2COc3ccc4c(-c5ccc(OC)cc5)cc(=O)oc4c3C2)cc1 2114385 RDFONSAJVZZOHH-UHFFFAOYSA-N 471.509 5.392 0 40 JKAB biogenic COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCCOc1ccccc1 2179836 FZDDYSZSZMVIPM-UHFFFAOYSA-N 482.989 5.650 0 40 JKAB CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc(F)c3)sc2c1 2195934 NSFLDXRDWGQBKF-HSZRJFAPSA-N 470.525 6.415 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(=O)OC)=NN2c2cccc(Cl)c2)S1 2201697 QEEDSQDNTWZJDT-QFIPXVFZSA-N 490.006 5.039 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4ccccc4C)c23)CO1 2231639 RRJNKOBMQYGAOW-QFIPXVFZSA-N 459.662 5.694 0 40 JKAB Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C(=O)C3(Cc4ccccc4N4CCC[C@H]43)C2=O)cc1 2241416 NMBUWLZUYIKCNF-VWLOTQADSA-N 465.553 5.015 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC(SC)=NC2=N3)cc1 2249938 VECGQIVAEPCXKX-RPBOFIJWSA-N 468.582 5.499 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(Cl)cc2)cc1 2441856 KITDGSPRMYTQFE-UHFFFAOYSA-N 465.966 5.112 0 40 JKAB Cc1cc(Cl)nc(Cl)c1C(=O)NC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 2581875 OTPCDSGIUGQDPM-UHFFFAOYSA-N 450.709 6.104 0 40 JKAB Cc1sc2nc(SCC(=O)N3c4ccccc4C[C@H]3C)n(-c3ccccc3)c(=O)c2c1C 2635229 SFJASYDFEZBWIG-OAHLLOKOSA-N 461.612 5.134 0 40 JKAB O=C1N(Cc2c(F)cccc2Cl)c2ccccc2S(=O)(=O)N1c1ccc(Cl)cc1 2699069 BWACEMULFPRXIC-UHFFFAOYSA-N 451.306 5.468 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccccc3Sc3ccccc3)cc2)cc1 3225454 UHWVTZHLNINURF-UHFFFAOYSA-N 474.607 6.199 0 40 JKAB Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 3323080 MDOUKSVIONBDFZ-UHFFFAOYSA-N 460.578 6.201 0 40 JKAB CCc1c(C)sc2nc(SC[C@H]3COc4ccccc4O3)n(-c3ccc(O)cc3C)c(=O)c12 3326298 KMLDKCCYOJRXGP-QGZVFWFLSA-N 480.611 5.264 0 40 JKAB CCn1c(SCC(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)nnc1-c1ccco1 3331291 DUJPMJYOFZIAHG-XMMPIXPASA-N 495.532 5.140 0 40 JKAB CCCn1c(C)cc(C(=O)COC(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)c1C 3348437 YFHANBRFCDXFAG-UHFFFAOYSA-N 469.994 5.917 0 40 JKAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)ccc1OCCC(C)C 3655719 AWODZXOSPZFHCJ-QFIPXVFZSA-N 491.569 5.218 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c(/C=C/c2ccccc2)nc2ccccc21)[C@@H](C)COC 4108693 JSWZUFVQQWBTTP-AWXSUDRSSA-N 467.613 6.146 0 40 JKAB CCC[C@H](C)c1ccc(OP(=O)(C[C@H](C)CC(C)(C)C)Oc2ccc([C@@H](C)CCC)cc2)cc1 4777492 NZQNNXDFDGDRJS-DSITVLBTSA-N 486.677 10.217 0 40 JKAB COc1cccc(/C=C/c2nc3ccccc3nc2/C=C/c2cccc(OC)c2OC)c1OC 5023650 SJKUEZWJMOLRGB-YTEMWHBBSA-N 454.526 6.005 0 40 JKAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)c1 5948435 MOVPKKSRSLBNCK-UHFFFAOYSA-N 477.611 5.888 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(OC)c(OC)c1 6297373 FRAVPTUJHPOUQV-UHFFFAOYSA-N 479.583 5.116 0 40 JKAB CCCCCc1ccc(-c2cn3nc(-c4ccc(C5CCC(CCCCC)CC5)cc4)sc3n2)cc1 8434983 HBKADUMSPGDNTJ-UHFFFAOYSA-N 499.768 9.712 0 40 JKAB Brc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 8717723 CGHKKQLRHSOHMO-VWLOTQADSA-N 488.429 5.985 0 40 JKAB CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CC[C@@H](C)OC(=O)Nc1ccccc1 8740204 YELQRGZMVJTXOF-WXSDTVQDSA-N 451.695 8.929 0 40 JKAB biogenic O=C1N[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)/C(=C/c2ccccc2Cl)S1 8763527 FTEQKSXOHZXYQZ-VYGFSGDLSA-N 459.958 6.035 0 40 JKAB CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(NCCc3ccccc3OC)c2cc1OC 8769231 FFYXEIZRPGBUFR-UHFFFAOYSA-N 489.572 5.385 0 40 JKAB biogenic O=C(CCc1ccccc1)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 8772898 FKRCPAFWQIZGCB-INIZCTEOSA-N 465.233 5.072 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)cc1 8810456 JWMOOLFTEWOWDE-UHFFFAOYSA-N 460.958 5.875 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc([C@H](C)CC)cc2)CC1=O 8871317 ZRFOZOGPUBOCEK-ISKFKSNPSA-N 497.639 6.548 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4Br)cc3n2)cc1 8894395 TXKFLHAXLNHCMV-UHFFFAOYSA-N 494.418 5.181 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)ccc3O)nc2c1 9064902 PTBCJEJDYJDRJQ-UHFFFAOYSA-N 465.962 5.906 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)ccc3o2)cc1 9189834 TUGQHORODNSUEW-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)Nc3cccc(C)c3)C3CCCCC3)n2)cc1OC 9201084 WLVBANWUADFACS-UHFFFAOYSA-N 450.539 5.429 0 40 JKAB CCCCN(C)c1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 9234066 URJAZMQOQSQCFL-UHFFFAOYSA-N 458.697 6.248 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1nnc(-c2cccs2)o1 9257038 YNXJKQWVSAYYLX-ZDUSSCGKSA-N 458.012 6.678 0 40 JKAB Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc(OCCC(C)C)c2)n1 9282748 LDGQDOZLTZOUOH-MHZLTWQESA-N 482.580 6.288 0 40 JKAB Cc1c(Cl)ccc2c(C(=O)Nc3ccc(Br)cc3)cc(-c3ccccc3)nc12 9371732 YGQZOADWHMJLAW-UHFFFAOYSA-N 451.751 6.878 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nc3c(c2=O)SCC3)cc1 9415867 AGNKEIYBHGZEKN-UHFFFAOYSA-N 451.400 5.488 0 40 JKAB CCc1ccc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3ccc(C(C)(C)C)cc3)c2c1 9418740 ZGJACFLDTIMWDW-UHFFFAOYSA-N 465.549 7.318 0 40 JKAB biogenic O=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1 9454245 IPNFLRIIHSEOLN-AWEZNQCLSA-N 488.845 5.691 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccc(C)cc1 9462334 SCCZCBILBCPKSO-BJKOFHAPSA-N 490.991 6.661 0 40 JKAB CCn1c(SCC(=O)N(C)Cc2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1Cl 9508621 KRODXRNCJCTPGT-UHFFFAOYSA-N 465.406 5.031 0 40 JKAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nnc(-c2ccccc2)c2ccccc12 9515805 PBMLDVUXPVTSMA-UHFFFAOYSA-N 473.598 5.455 0 40 JKAB CCOc1ccccc1-c1nnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)o1 9534840 BSUPGTLHUIGECA-KRWDZBQOSA-N 496.639 5.728 0 40 JKAB Cc1ccc(-c2nc3ccc(C)cc3c(C(=O)OCC(=O)Nc3cccc(C)c3C)c2C)cc1 9581380 ABXGVECYXYKBEL-UHFFFAOYSA-N 452.554 6.239 0 40 JKAB Cc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)c3)nn12 9593275 RGZLNVVRGYITTP-UHFFFAOYSA-N 480.347 5.436 0 40 JKAB C[C@H]1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2-c2nc3ccccc3s2)C1 9599561 PLMBOMPJQAHCBX-INIZCTEOSA-N 496.679 5.952 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccc(Cl)cc1Cl 9635622 LLYTZRFSKDDMCA-UHFFFAOYSA-N 457.386 6.156 0 40 JKAB CCOc1ccc(Nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2S(=O)(=O)CC)cc1 9824765 KQQYHWWVTUEHDE-UHFFFAOYSA-N 464.996 5.151 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2C(C)=C(C)C(=O)N2CCc2ccc(Cl)cc2)c1 9972391 ZJHCJKRHHKTLKD-MUUNZHRXSA-N 471.000 6.959 0 40 JKAB Cc1cc(C)c2sc(N(Cc3ccccc3)C(=O)CCS(=O)(=O)c3ccccc3)nc2c1 10187541 HPPDNPLMHSRJKP-UHFFFAOYSA-N 464.612 5.310 0 40 JKAB O=C(c1cc2cccnc2n(Cc2ccccc2F)c1=O)N(Cc1ccccc1)Cc1ccccc1 10188130 WZGCQKNIGIILMB-UHFFFAOYSA-N 477.539 5.427 0 40 JKAB CCn1c(SCC(=O)N(Cc2ccco2)C2=CCCCC2)nnc1-c1ccc(OC)cc1 10402683 BUXYRYKYUHSUOH-UHFFFAOYSA-N 452.580 5.145 0 40 JKAB C[C@@H](Sc1nnc(-c2cccc(Cl)c2)n1N)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 11308930 PYEBAYPPLINOAO-SECBINFHSA-N 476.311 5.104 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1cccc3ccccc13)c(C)n2C(=O)c1ccc(Cl)cc1 12372328 JOTQJMDMMBTGAG-UHFFFAOYSA-N 482.967 6.635 0 40 JKAB Cc1ccccc1NC(=O)[C@@H](C)Sc1ncc(-c2ccc(F)cc2)n1CC(=O)N1CCCCC1 12474734 YLJDQJZZMTTWNK-LJQANCHMSA-N 480.609 5.129 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2OC)C(=O)c2ccco2)cc1 12479523 JOWAXUCAVHNYKC-HHHXNRCGSA-N 490.600 5.520 0 40 JKAB CCc1ccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12485091 MFGWFGRHTJKOEB-VWLOTQADSA-N 475.658 6.159 0 40 JKAB O=C(CCCc1nc2ccccc2s1)OCC(=O)N(Cc1ccccc1)Cc1ccccc1 12550275 LRHYSCGFQFPWDU-UHFFFAOYSA-N 458.583 5.391 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)s2)cc1 12557425 JTQRKQODCXDUOC-OAHLLOKOSA-N 497.671 5.398 0 40 JKAB Cc1ccc(C(NC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)=C(Cl)Cl)cc1F 12558474 IJBLLOWRWHZLLH-UHFFFAOYSA-N 498.429 6.355 0 40 JKAB O=C(COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)c1cccc(Br)c1 12620891 DFWSLXSETIJKAP-FLCJAFJVSA-N 453.376 5.713 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1-c1ccccc1C 12636070 QYNDVYMLJZBERW-UYAOXDASSA-N 479.650 5.045 0 40 JKAB COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)N[C@H](C)c3ccc(Cl)cc3Cl)n2)cc1 12687831 YZURFXQPECBZHD-VXGBXAGGSA-N 451.379 5.145 0 40 JKAB COc1ccc(C(=O)N(Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1OC 12704305 OVZWYRCWRQUCDH-HSZRJFAPSA-N 484.643 5.269 0 40 JKAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(Cl)cc3Cl)nc2n1 12794906 MFFRFGTUFGFRKO-UHFFFAOYSA-N 458.374 5.593 0 40 JKAB Cc1ccc(-c2nnc(-c3ccc(C(=O)NCCc4cc(Cl)c5c(c4)OCCO5)cc3)o2)cc1 12982198 NWAIXHSCMGVEQS-UHFFFAOYSA-N 475.932 5.109 0 40 JKAB COc1cccc(-c2nn(CN(C)CC(=O)Nc3ccc(F)cc3)c(=S)n2-c2ccc(C)cc2)c1 13073116 GEYRKKWHBQJQCI-UHFFFAOYSA-N 491.592 5.054 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)c3cccs3)c12 13109541 FXUUHVLOELYOGO-UHFFFAOYSA-N 459.552 5.559 0 40 JKAB Cc1ccc(N(CCC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 13133813 NXMRAIVRQDMYRG-UHFFFAOYSA-N 463.386 5.526 0 40 JKAB CCCCCCn1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2sc3c(c2c1=O)CCC3 13134208 ALEKBAWPZNTINJ-QGZVFWFLSA-N 497.686 5.849 0 40 JKAB Cc1ccc(C)c(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)Nc2ccc(N(C)C)cc2)c1 13138220 RKTYNBABFFTZAV-UHFFFAOYSA-N 491.060 6.606 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499609 MDCMJMIRUCTVHO-RUZDIDTESA-N 474.609 5.059 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500664 WWFACJMEFSRVPV-VWLOTQADSA-N 478.641 5.170 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc2ccccc2c1 13759168 QUENEMRYTACVHE-UBFVSLLYSA-N 489.358 6.198 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(F)cc4)o3)[C@H]2C(=O)N1c1ccccc1 13776702 BMXLBVHMRKTPIY-DSNGMDLFSA-N 454.457 5.137 0 40 JKAB C[C@H](NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)C12CC3CC(CC(C3)C1)C2 14280036 NAMABTTWYZMHCS-DUXBZUBYSA-N 462.556 5.279 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)c1 14399755 UZDWBDHJQYYGHC-SFHVURJKSA-N 472.994 5.472 0 40 JKAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N2c4c3cccc4[C@@](C)(c3ccccc3)CC2(C)C)cc1 14671849 ACPYHQQOHWOFOU-WDYNHAJCSA-N 484.621 5.463 0 40 JKAB COc1cc(NC(=O)C2CCCC2)c(C(=O)OCc2nc(-c3ccccc3)oc2C)cc1OC 14845628 HGKNSVDJFAWVKR-UHFFFAOYSA-N 464.518 5.153 0 40 JKAB CCOc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c(Br)cc1OC 15016742 BYXDJMPFFQAAAM-FDDCHVKYSA-N 485.403 6.160 0 40 JKAB Cc1cc(C(=O)O)ccc1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1 15019492 XPXVUDJPDSQHCE-UHFFFAOYSA-N 484.537 5.418 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1cccs1 15947633 PUOXRPDYWJZYBJ-FKIZINRSSA-N 454.573 5.591 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3nc(Cl)c(Cl)c(Cl)c3Cl)n2)cc1OC 16006532 LIUHCKKRSHRJDC-UHFFFAOYSA-N 479.172 6.088 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccccc4Cl)c3)nc2c1 16611026 AVFBWBOHRHOXTQ-INIZCTEOSA-N 494.016 6.554 0 40 JKAB CCOC(=O)C(C)(C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1 16757919 MDSWHZLUKOASMX-UHFFFAOYSA-N 451.979 6.175 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)Nc1cc(C(F)(F)F)ccc1Cl 16807828 NPSGDHYUBZDVFR-UHFFFAOYSA-N 493.898 5.384 0 40 JKAB O=C(/C=C/C(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1c(Cl)cc(Cl)cc1Cl 16955260 PVAYWDBKLFNXLA-OWOJBTEDSA-N 474.938 6.674 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1 17085945 LNLAMNKDIHZEDR-QKKBWIMNSA-N 474.548 7.032 0 40 JKAB O=C(Cc1coc2ccc3ccccc3c12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19938356 NXGFHIKYLDEYJC-UHFFFAOYSA-N 460.577 6.062 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 20111725 VKKOTDJBSAEAHL-AREMUKBSSA-N 474.582 5.745 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c2ccccc2)cc1 20490924 AGVXNBRDCVMDHA-NDEPHWFRSA-N 484.621 5.932 0 40 JKAB CCOc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccccc2OC)cc1 20970381 SJUNOWFSXYGMLS-RUZDIDTESA-N 454.530 5.371 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3cccs3)on2)cc1 21786091 FMDOPUFOJBJGMP-UHFFFAOYSA-N 458.495 6.031 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2C(C)C)cc1C 22268645 OPSHTFQIETWTTB-VWLOTQADSA-N 494.657 5.354 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccc(Cl)cc2)cc1 22276107 YEJISNOOVNUVLW-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)CCC(=O)c2ccc(SC)cc2)cs1 22531950 VSCNFSPLJVANIK-UHFFFAOYSA-N 484.599 5.265 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc(-c2nc3ccccc3s2)c1O 22712020 VKSFYRHOTLEXML-UHFFFAOYSA-N 475.639 6.402 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)o2)cc1Cl 22740463 OALKDGFWSPTIDD-FEDLQFBMSA-N 483.077 6.517 0 40 JKAB COc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)nc12 22889333 GCDHCGVCUIYIEX-QFIPXVFZSA-N 472.610 6.039 0 40 JKAB CCOc1ccc(-c2noc(CSc3nc4cc(-c5ccccc5)sc4c(=O)n3C)n2)cc1 23127075 SMQYWAKZOAQPEJ-UHFFFAOYSA-N 476.583 5.403 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4oc5ccccc5c4C)cc3n2)cc1Cl 26580629 CWJPAVMZMLQINK-UHFFFAOYSA-N 475.961 5.564 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)O)cc3)cc3cc(OC)c(OC)cc23)cc1 27025657 HZYZTZWNTQJQDV-UHFFFAOYSA-N 471.509 5.873 0 40 JKAB Cc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1 32115394 PXEMHTKCZGAYIG-UHFFFAOYSA-N 457.889 5.862 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1 32125355 LUVROZNGZIGRTO-UHFFFAOYSA-N 479.568 6.001 0 40 JKAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)Nc1ccc(Br)c(F)c1 32578979 WKANYSSMEASSKU-UHFFFAOYSA-N 468.282 5.323 0 40 JKAB CN(C)c1ccc(NC(=O)c2cc(Br)c(Br)s2)c(C(F)(F)F)c1 32832472 QGJGCTIPKFVVQU-UHFFFAOYSA-N 472.124 5.610 0 40 JKAB O=C(CCc1ncc(-c2ccccc2)o1)Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 32912915 MYMBZIKSHLBOHO-UHFFFAOYSA-N 480.612 5.231 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)Nc2ccccc2)cc1C 32984576 SONIDOXEBMTHDJ-UHFFFAOYSA-N 476.623 6.109 0 40 JKAB Cc1ccccc1CSc1nc2cc(C(=O)N3CCCCC3)ccc2c(=O)n1-c1ccc(F)cc1 33077876 RHXGDEXVBKQVAR-UHFFFAOYSA-N 487.600 5.752 0 40 JKAB CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S 35039518 UTEWSVRFNYDIJL-GUBFPNNNSA-N 476.019 5.620 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccc(OC)cc3)=NC2=O)ccc1OCc1ccc(Cl)cc1 35645797 CUQYSVKMFMVZEE-BUVRLJJBSA-N 495.000 6.409 0 40 JKAB CC1(C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 36088471 QGOSJBZFTWGWDU-GSXZFILMSA-N 456.711 7.234 0 40 JKAB biogenic,in-vivo CC[C@@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 38771747 BRKOAOSOZYGFRJ-HSZRJFAPSA-N 474.985 5.250 0 40 JKAB Cc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1 41156194 ULDDYGLPKQIEAJ-QFIPXVFZSA-N 497.064 5.192 0 40 JKAB CC(C)C[C@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 44848744 XEFBCDSZOKAJSJ-FQEVSTJZSA-N 471.450 5.443 0 40 JKAB O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 44900940 BKCNKZKMRSKVDD-UHFFFAOYSA-N 480.567 5.081 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OCC)cc2)n1 46086116 JDDZXVJGHCZXGC-NRFANRHFSA-N 499.036 5.011 0 40 JKAB CCCSc1ncc(Br)c(C(=O)NCCCC(=O)Nc2ccc3ccccc3c2)n1 46086426 HJWOIDBRNPWVIO-UHFFFAOYSA-N 487.423 5.043 0 40 JKAB COc1ccccc1NC(=O)N1CCC(CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)CC1 49523757 YFZAMNCNEUASJQ-UHFFFAOYSA-N 470.013 5.221 0 40 JKAB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C 51347710 RKLKVACZKFQKLQ-ZXMLSGSOSA-N 480.693 5.383 0 40 JKAB COC(=O)CN1[C@@H](c2ccc(OC)cc2OC)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 57054011 FPBGCCNRTQPCEY-DQEYMECFSA-N 497.389 5.155 0 40 JKAB O=C(Cc1cccs1)Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCC2)cs1 57761833 CXEKDEDTADWUQG-UHFFFAOYSA-N 451.617 5.522 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OCc1ccc(Cl)cc1 59195065 OFUMVGQORDJHTE-MTJSOVHGSA-N 468.336 6.316 0 40 JKAB CSc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@@H](c3ccc4nccnc4c3)C2)cc1 62620605 PYYIAECVSSNPTL-AREMUKBSSA-N 483.666 5.620 0 40 JKAB COc1cccc2cc(C(=O)Nc3cccc(C)n3)/c(=N/c3ccc(OC(F)(F)F)cc3)oc12 67295754 SBCLHSJRCMUAKJ-FAJYDZGRSA-N 469.419 5.528 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(C)cc3Cl)nc3ccsc3c2=O)c1 67689940 VJIOXTCKNXWRNG-UHFFFAOYSA-N 486.018 5.208 0 40 JKAB CC(C)(O)c1ccccc1[C@@H](CCO)c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1 87492714 KNXODXRBRJRKDI-CMISUYLSSA-N 458.001 6.800 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cn1-c1cccc(F)c1 96324405 WHFMYVJRPIXLGP-UHFFFAOYSA-N 451.379 5.866 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 96335925 ZAWLVJBJHKZATC-NZQKXSOJSA-N 496.302 5.360 0 40 JKAB COc1cccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCC(=O)N2CCCC[C@H]2C)c1 97653918 IQKGLIAVNMSQRF-WYRWUVFZSA-N 491.657 5.697 0 40 JKAB O=S(=O)(Nc1ccc(Br)cc1F)c1ccc(Br)c(C(F)(F)F)c1 98072735 GPKYSDCVKQHGEF-UHFFFAOYSA-N 477.071 5.170 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)CC(C)C)[C@H](c4ccc(F)cc4)C3=C(O)C2)cc1 101439119 CSXQOSJXANIMDW-WKRVVKTRSA-N 498.598 7.431 0 40 JKAB COc1ccc(NC2=C[C@@H](c3cccc(Br)c3)N(c3ccc(OC)cc3)C2=O)cc1 103681831 WNJHZCAIUAIGJA-QHCPKHFHSA-N 465.347 5.550 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1sc2cc(Cl)ccc2c1Cl 107931267 FFDLLNNPFVFEND-UHFFFAOYSA-N 499.404 6.538 0 40 JKAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3cccc(Cl)c3)o2)CC1 108917782 KFHYNJGHPGDDNR-UHFFFAOYSA-N 472.372 5.564 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1c(F)cccc1Cl 222638187 NCJZTQLOWTZVHU-LBPRGKRZSA-N 477.816 5.182 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 222786317 YKQSLTXMEAEJNJ-INIZCTEOSA-N 467.462 5.559 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 223246262 DOILQUDLJRQMDU-VQTJNVASSA-N 487.482 5.837 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 223286748 BLZBNYYFLIOQMW-HXUWFJFHSA-N 453.435 5.337 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1C(C)C 223357643 HPDGCVGLCQMZHE-FQEVSTJZSA-N 472.651 5.039 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccccc1 223376413 AUGVJJSQVDXIIB-BJKOFHAPSA-N 479.436 6.352 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)ccc2Cl)c1 223428652 WLLBVWVHCHDEBA-FQEVSTJZSA-N 485.049 6.174 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(C)c1 223730905 ZBLAAWLXTHMUBM-VWLOTQADSA-N 483.439 5.621 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)ccc1NC(=O)C(C)C 224099803 FJKBRPIQSCTISR-ZEQRLZLVSA-N 461.635 5.544 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)(C)C 224123957 XZHMCGWPRJASJS-GOSISDBHSA-N 491.495 5.323 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1C 224187709 ZCNIVJDSIJGVLF-RUZDIDTESA-N 450.623 5.165 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccccc1OC 224247942 BWKZMOXTUGJCEB-UHFFFAOYSA-N 453.538 5.802 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1ccncc1 224359366 UTJUYGOJUUVDBO-NSOVKSMOSA-N 481.669 6.244 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 224389828 GBKWBPFOCSJHFW-RUZDIDTESA-N 481.011 5.576 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 224425080 FFBRZZBLYVGUFL-RUZDIDTESA-N 478.633 5.473 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 224510826 ZKRORUJFZQAUBA-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1cc(C)cc(C)c1 224537450 UHWYSZRDDBCMRE-UHFFFAOYSA-N 483.633 7.685 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)c1 224546383 DNURUGKQIQIHSJ-RPWUZVMVSA-N 471.538 5.226 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 224594664 SSNPOKZPNDARCW-RUZDIDTESA-N 454.680 5.425 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 224596098 QCEQZGYZAKFSNX-DHIUTWEWSA-N 464.953 5.548 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1COc1cc(C)cc(C)c1C 224616589 MJQRKMXTLGUXLV-FQEVSTJZSA-N 451.994 6.734 0 40 JKAB C[C@@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224703210 QWBONGBWICFQNK-AWEZNQCLSA-N 480.920 5.204 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COCc1ccccc1 224753537 PPSFBNNSJCPPMU-UHFFFAOYSA-N 451.566 6.322 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NCC(C)C)cc1OCC 224767918 KXKURECLNYVVKS-XMMPIXPASA-N 486.628 5.135 0 40 JKAB Cc1ccccc1CN(C(=O)CCSCc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224786640 AGOHZMABSIMXJS-MUUNZHRXSA-N 488.697 5.783 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 224797840 PKSCZFNTHJQOMX-QHCPKHFHSA-N 479.448 5.732 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 224844403 UENVCCWRDKHXOJ-NRFANRHFSA-N 453.385 5.255 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 225048607 HBLRCNKGMJWNKY-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1 225301066 KAENLTCAJJTXCX-VWLOTQADSA-N 489.487 6.409 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 225523716 HHLHEUFFFPCOMN-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 225589445 KNBURJCDNKONIT-ZHRRBRCNSA-N 499.479 6.088 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1)Nc1ccc(F)cc1 225596013 ZVVKMOLOGVWIKF-IZZNHLLZSA-N 485.588 5.013 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225687416 KHRHAMMPQXPHIC-ZHRRBRCNSA-N 499.866 6.056 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981325 XEIGBQWGDNLFGX-ROUUACIJSA-N 472.102 5.719 0 40 JKAB COc1ccc(C(=O)n2c(N)c(C(=O)Nc3cccc(Cl)c3C)c3ccccc32)cc1OC 226819802 FQICHUAHGFIOKW-UHFFFAOYSA-N 463.921 5.143 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]12 245380412 YHZHHIWVYMKDCH-CUTKCQJKSA-N 489.615 6.409 0 40 JKAB O=C(C[C@H]1CN(C(=O)c2ccccc2Cl)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1 257213017 CFWQVDXPCXMAOL-MBSDFSHPSA-N 475.416 5.306 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3ccc[nH]3)C2)ccc1Cl 257258162 KSPOKLZPYIRLMV-NDEPHWFRSA-N 480.052 5.686 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@H]3c3cncc(Cc4cccc(F)c4)n3)CCOCC2)c1 257314070 UVELZRIJBHKPTG-MHZLTWQESA-N 473.592 5.235 0 40 JKAB O=C(CN1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccc(OCc2ccccc2)cc1 257314858 UYURREVROSJCNH-PQHLKRTFSA-N 486.612 5.044 0 40 JKAB C[C@@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)ccc2O1 257330655 XPIQHDNQMJQVCZ-HHHXNRCGSA-N 463.961 5.046 0 40 JKAB CCCc1s/c(=N\C(=O)c2cccc(Cl)c2)n(CC)c1-c1ccc(Br)cc1 408561521 JDMNZQVNGCAKPK-FLFQWRMESA-N 463.828 6.346 0 40 JKAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 408644512 GYNIJIYXOLOQIT-ZYSHUDEJSA-N 487.383 5.106 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccc(C)c(C)c4)cc3)C(=O)[C@H]2C1 408689902 ZMZIXCKRZIICJY-RSXGOPAZSA-N 480.564 6.194 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2cccc(C)c2C)c1 408695041 OHALQIVEPBSEPL-UHFFFAOYSA-N 474.564 6.904 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2ccc(F)cc2)c1 408697718 LJIUPVODLNZNKL-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(Cl)cc2)cc1 408698372 MZYYWEOJRDIVEW-UHFFFAOYSA-N 454.917 6.002 0 40 JKAB S=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CC[C@@H](c2ccccc2)C1 408735015 JHXUBIMAZULDKQ-RUZDIDTESA-N 486.644 7.150 0 40 JKAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408814588 GBADUAAMCCOAMS-KEBDBYFISA-N 488.754 6.579 0 40 JKAB Cc1cccc(C2=N/C(=C/c3cc(Br)ccc3OC(=O)/C=C/c3ccccc3)C(=O)O2)c1 408839253 PNTSMKRAOUSNDU-BKAUEOKISA-N 488.337 5.721 0 40 JKAB O=C1S/C(=C\c2cccn2-c2cccc(Br)c2)C(=O)N1Cc1ccccc1F 409008884 OVSLWXKQZUWGLH-UNOMPAQXSA-N 457.324 5.615 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc(Br)c1OC 409058585 SWJOWLRXXRBHCY-BOPFTXTBSA-N 464.337 5.106 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1Cl 409091923 VSGIDKIBPHPMOH-CIAFOILYSA-N 483.351 6.068 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2cccc(C)c2C)cc1 409119636 SZWIVTFOLINSTQ-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O 409159490 MWNKUXVFSFNUFE-OEAKJJBVSA-N 490.556 5.697 0 40 JKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 409178817 ISHZNNJOINSBPT-OAHLLOKOSA-N 495.453 6.222 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O 409182214 JKFGFEBPEMXPFY-UCQKPKSFSA-N 495.000 6.265 0 40 JKAB COc1cc(CNc2ccc(F)cc2)cc(I)c1OCc1ccc(Cl)cc1 409205396 ICNYLWMOFQAIJX-UHFFFAOYSA-N 497.735 6.283 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409265650 NEUCIGAGCRUDBH-PWLKQHPYSA-N 462.515 7.254 0 40 JKAB CCCCCNC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 409323297 MYVMGKYYHNJCDD-UHFFFAOYSA-N 485.049 5.964 0 40 JKAB CC1=C(C(N)=O)[C@H](c2cccc(Cl)c2Cl)NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=N1 409337936 ZUYNWQPKCQEODE-IBGZPJMESA-N 497.835 5.087 0 40 JKAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Br)C1=O 409342103 DGYGLPACNQWEOU-UDWIEESQSA-N 497.370 5.286 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2cn(C(C)C)c3ccccc23)C1=O 409356766 NUCJJEXFAIDHNF-UFFVCSGVSA-N 467.978 5.859 0 40 JKAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1nc(C)sc1-c1ccccc1Cl 524731777 KGFZXYXPAZQFLH-GHTZIAJQSA-N 462.059 5.125 0 40 JKAB biogenic CN1CCN(C(=O)CCC2CCC2)CCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1=O 643567683 PNJPLZWLDGTQKK-UHFFFAOYSA-N 497.639 5.213 0 40 JKAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCOc3ccccc3)ccc21 643578765 PSYUKJREQMTTHT-UHFFFAOYSA-N 465.638 5.023 0 40 JKAB CN([C@H](c1ccc2ccccc2c1)c1ccccc1P(C(C)(C)C)C(C)(C)C)[S@](=O)C(C)(C)C 1857795228 WQJXKUBAQBXJIZ-QRRWFCJLSA-N 495.713 8.027 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(Cl)c1)Nc1cccc2ccccc12 650007 CVRKNWCNNOWWRO-UHFFFAOYSA-N 471.973 5.867 0 40 JKAB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 899179 JCPDEFUELXWAEZ-UHFFFAOYSA-N 478.647 5.381 0 40 JKAB Cc1ccc2nc(Cl)c([C@H]3CC(c4ccc(Br)cc4)=NN3S(C)(=O)=O)cc2c1 1306281 KYJXWIUXZXIYRU-LJQANCHMSA-N 478.799 5.070 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CCCC4)c1 1332718 OKZHPJLMUSDYRE-UHFFFAOYSA-N 455.605 5.196 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCCC1 1360102 HONIVWOIAUCXLO-UHFFFAOYSA-N 475.980 5.046 0 40 JKAB C[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)Nc4ccc5c(c4)OCO5)c23)C1 1377290 YBJVFSGYCMIXOV-LBPRGKRZSA-N 453.589 5.153 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC(=O)c3ccc(Cl)cc3)cc12 1759609 HZINHERAOMXAOY-UHFFFAOYSA-N 464.901 6.200 0 40 JKAB biogenic CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc(-c2ccccc2)cc1 1935387 CUILYPBZDHQBRH-UHFFFAOYSA-N 461.970 7.165 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3sc(C)c(C)c3c2=O)cc1 2143207 YYHJNXIDHDPFSC-UHFFFAOYSA-N 463.628 5.666 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OC 2164609 RMVLNPGFSZJNGB-SXGWCWSVSA-N 468.756 5.751 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1 2178954 ZAMIRINQGZGXLI-CQSZACIVSA-N 489.449 7.301 0 40 JKAB biogenic CC[C@@H]1CCc2c(sc3nc(SCc4ccc(OC)cc4)n(-c4ccccc4)c(=O)c23)C1 2186695 FVCZDMAQBITHKT-QGZVFWFLSA-N 462.640 6.263 0 40 JKAB Cc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccco2)c1 2215907 VIIKBMXWOJULEP-HHHXNRCGSA-N 484.563 6.877 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2F)cc1 2218539 IYLDYGDIQLDZAE-UHFFFAOYSA-N 478.549 5.115 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCc4ccc5ccccc5c4)c23)CO1 2226546 DTGMICAVXYYAMV-DEOSSOPVSA-N 452.670 7.100 0 40 JKAB CNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)ccc1C 2266257 SBQPCRQRIFAVGM-UHFFFAOYSA-N 472.492 5.276 0 40 JKAB COc1ccc(Cn2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 2291812 GDGLHERDTSAWDV-UHFFFAOYSA-N 451.530 5.093 0 40 JKAB CC(C)[C@@H]1Cc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 2293367 SLWKCZNCWFNSPJ-NRFANRHFSA-N 476.623 5.520 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3n2)cc1Cl 2314627 AVKYJEPGHWFQJR-UHFFFAOYSA-N 461.934 5.255 0 40 JKAB Cc1c(OC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)ccc2c3c(c(=O)oc12)CCC3 2391806 KVQBIGLMZDEXJS-VWLOTQADSA-N 483.520 5.163 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)C(c4ccccc4)c4ccccc4)c3)nc2c1 2593843 XRUHTRWQZLJKPI-FQEVSTJZSA-N 495.022 8.432 0 40 JKAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2C)cc1 2605581 SNVNRIDDSBMETN-UHFFFAOYSA-N 499.390 5.254 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3ccccc3OCc3ccc(F)cc3)n2)c1 2618113 SOYKWXVEISRFSE-UHFFFAOYSA-N 464.518 5.798 0 40 JKAB COC(=O)c1c(N[C@@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2672947 FANUXKVXLIAUPP-GOSISDBHSA-N 479.788 5.091 0 40 JKAB CCOc1ccc([C@H]2C[C@@H](c3cc(Br)ccc3F)n3ncnc3N2)cc1Cl 2918237 SQOISYUZZVNIAO-SJORKVTESA-N 451.727 5.378 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4cccc(Cl)c4)c3N2)cc1OC 3012363 WADFXUVVZWTAIJ-XLIONFOSSA-N 494.901 5.144 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 3258647 VTCOKDHPSZZJSU-UHFFFAOYSA-N 452.576 5.985 0 40 JKAB CC(C)N(Cc1ccccc1)Cn1nc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=S 3263384 PVZGERAZIGKCLT-UHFFFAOYSA-N 450.011 5.987 0 40 JKAB O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)Nc1ccc(OC(F)F)cc1 3295105 YIWYBVNFKVZABO-UHFFFAOYSA-N 498.485 6.452 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)c3ccccc3n2)cc1 3372170 QMBIJFPJLUBSFS-UHFFFAOYSA-N 482.323 5.408 0 40 JKAB Fc1ccc(-n2c(Cc3ccccc3)nnc2SCCSc2ccc(Cl)cc2)cc1 3408415 PPDORLXVQKTCSD-UHFFFAOYSA-N 456.011 6.535 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1 3770748 VLWIFHDHEMXFMN-UHFFFAOYSA-N 456.354 6.237 0 40 JKAB CCc1ccc(-c2cc(C(=O)NC3CCN(CC)CC3)c3cc(Br)ccc3n2)s1 6284284 YKSUNSHQUJGBJM-UHFFFAOYSA-N 472.452 5.502 0 40 JKAB CSc1nnc(-c2ccc(-c3nnc(SC)n3-c3ccc(C)cc3)cc2)n1-c1ccc(C)cc1 8398851 LZCJBRWGBGLHSL-UHFFFAOYSA-N 484.654 6.243 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3Cc3ccc(Cl)cc3)CC2=O)c1 8758518 LXSPMHSDNOYJCS-GOSISDBHSA-N 461.949 5.276 0 40 JKAB COc1ccccc1[C@@H]1CN2C(=O)N(c3ccccc3Cl)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789028 KROKLGCVFSQFNG-MYUZEXMDSA-N 471.944 5.659 0 40 JKAB biogenic O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(Br)cc1Cl 8831372 BTLWHZWDSBFOFF-QHHAFSJGSA-N 464.599 5.936 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccccc1I 8831874 UAAUQNXUAJRCLX-UHFFFAOYSA-N 455.255 5.055 0 40 JKAB COc1cc(C)c(NC(=O)c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC 8861990 AJRQNRQBTYZHMI-UHFFFAOYSA-N 488.462 5.301 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)cc3n2)cc1 8900192 GBGDDBGQDJFMRA-DHZHZOJOSA-N 489.362 6.948 0 40 JKAB O=c1c2cc(I)ccc2nc(/C=C/c2ccc(F)cc2)n1Cc1ccccc1 8914737 DWWBERUGFYMERY-MDWZMJQESA-N 482.296 5.359 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OCc5ccccc5)c4)cc3n2)cc1 8916056 GPTDEYGNBIYWTI-UHFFFAOYSA-N 464.525 5.569 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1cn(Cc2cccc(F)c2)nc1OCc1cccc(F)c1 9101854 KXLISSPKKPZPFP-UHFFFAOYSA-N 455.411 5.319 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4ccc(Cl)cc4)cc3n2)cc1 9226573 GTZOISBSQHMTRR-UHFFFAOYSA-N 469.372 6.087 0 40 JKAB Cc1cc(C)c(C(=O)Nc2ccccc2C)c(SCC(=O)c2cc3ccccc3oc2=O)n1 9250106 KUXZFUISTGVCNP-UHFFFAOYSA-N 458.539 5.341 0 40 JKAB C[C@@H](C/C=C/CSc1nc2c(c(=O)[nH]1)[C@@H](C1CCCC1)Cc1ccccc1-2)c1ccccc1 9310847 NTRWOKLMPLFBHI-LXAKAXFHSA-N 456.655 7.109 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCC(=O)OCc4ccccc4)ncnc32)cc1 9391801 WYHMLDOPMZSQGJ-UHFFFAOYSA-N 495.604 6.322 0 40 JKAB CCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)c1 9409157 PMNMUNJMCQEELD-HHHXNRCGSA-N 453.542 5.359 0 40 JKAB CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)cc2)cc1 9414049 VNRIVBAFNRLNBW-UHFFFAOYSA-N 479.330 6.099 0 40 JKAB COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccc(F)cc3F)c3ccccc3S2)cc1 9414485 PLODJYHYKVVMGT-QFIPXVFZSA-N 454.498 5.182 0 40 JKAB Clc1cccc(-c2nc3nc4ccccc4nc3n2-c2cccc(I)c2)c1 9428642 JCDVNEATGOXSCT-UHFFFAOYSA-N 482.712 5.894 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1ccc(I)cc1 9434590 JQXTWWLNNVWHBE-UHFFFAOYSA-N 466.662 5.042 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc(C)cc4)nn3)s2)c1 9577976 MLYNRCBBVBFEKG-UHFFFAOYSA-N 462.600 5.623 0 40 JKAB CCCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)nnc1-c1ccncc1 9619598 RGZNHBMQIKHLBS-UHFFFAOYSA-N 486.601 5.042 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)c1ccc[nH]1 9632668 LIRBASGRTODPSE-UHFFFAOYSA-N 453.365 5.059 0 40 JKAB O=C(NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc(OCc2ccccc2)cc1 9668132 ILLOZKIIBBMVRK-UHFFFAOYSA-N 450.563 5.964 0 40 JKAB CCOc1ccc(Nc2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(OCC)cc23)cc1 9838610 OXMWKUIHOXTGSP-UHFFFAOYSA-N 462.571 5.917 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 9892197 UJXIKOWCQRVBJH-UHFFFAOYSA-N 474.541 6.989 0 40 JKAB Cc1cccc(Nc2nnc(SCC(=O)N3CCc4sccc4[C@H]3c3cccs3)s2)c1 10136668 FZYGVKJBIFHNEG-FQEVSTJZSA-N 484.697 5.980 0 40 JKAB CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 10253130 SRZZTBALLKJXKR-UHFFFAOYSA-N 455.388 5.092 0 40 JKAB CC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 10253525 REMLKVHAOMIRQW-UHFFFAOYSA-N 452.557 5.103 0 40 JKAB CC(C)[C@@H](NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1cccs1 11018072 KCRDUSFZEIAROA-JOCHJYFZSA-N 468.673 5.587 0 40 JKAB CC(=O)N(c1nc(COc2ccc(Br)cc2Cl)cs1)c1c(C)cc(C)cc1C 11399422 QOBBVHXCEUIXFJ-UHFFFAOYSA-N 479.827 6.748 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)Cc1ccsc1)c1cccc2ccccc12 12483302 CMWWQDZXZYWIJS-GDLZYMKVSA-N 482.649 6.667 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12)Nc1cc(Cl)ccc1Cl 12486824 NXHTVJIMWHXZGJ-UHFFFAOYSA-N 474.800 6.988 0 40 JKAB CCc1ccc(C(=O)Nc2cc(C)nn2-c2nc3ccccc3n2Cc2ccccc2F)cc1 12529241 OYDGHKROCVWHOQ-UHFFFAOYSA-N 453.521 5.533 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)c2cc3c(s2)CCC3)ccc1Cl 12584683 MFFKWAMNIXYCHU-UHFFFAOYSA-N 461.008 5.358 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1 12598969 LSEZXQPTLBPQSA-LBPRGKRZSA-N 493.104 6.238 0 40 JKAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)N1c2ccccc2Sc2ccccc21 12612371 OCXFPSPUCNHVFY-UHFFFAOYSA-N 469.513 6.570 0 40 JKAB Clc1ccc2c(c1)[C@H]1CC(c3ccc(Br)cc3)=NN1[C@H](c1ccccc1Cl)O2 12617461 QXVWPEUVPBDJGE-IRLDBZIGSA-N 474.185 6.998 0 40 JKAB C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccccc5-c5ccccc5)nnc4c23)C1 12640720 PSNSSHGIDLULCF-MRXNPFEDSA-N 485.638 5.862 0 40 JKAB COc1ccc([C@H](CCNC(=O)C[C@]2(c3ccc(Cl)cc3)CCOC(C)(C)C2)C(C)C)cc1 12661948 YJBBJEJNSXJJKI-LEAFIULHSA-N 472.069 6.512 0 40 JKAB biogenic CCn1c(S[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)nnc1-c1ccc(OC)cc1 12754294 OLDJCLWVJOYXND-OAQYLSRUSA-N 486.641 5.683 0 40 JKAB Cc1csc(N(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c2ccccc2)n1 12854143 FBYNZGKLDUKYIO-UHFFFAOYSA-N 472.979 5.524 0 40 JKAB COc1ccccc1OCCNC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 12867234 MRBJRDXWKVBGBI-UHFFFAOYSA-N 487.025 5.010 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)NC[C@H](c3c(F)cccc3Cl)N(C)C)c2Cl)cc1 13026817 COFLIFLEQOJYJE-LJQANCHMSA-N 463.384 5.027 0 40 JKAB O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1ccccc1SCC(=O)N1CCCC1 13028572 VWZCDUIYMKVDDF-UHFFFAOYSA-N 479.583 5.630 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 13117989 VPIDNAZCYJOQLK-CHWSQXEVSA-N 481.474 5.930 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)cc12 13142033 YLEXEIKOTLZVTR-FQEVSTJZSA-N 477.586 5.032 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2n1 13148917 LUSVQOBOUXIRTC-UHFFFAOYSA-N 463.670 6.540 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13498256 WWTQYPGOQAEKMI-SANMLTNESA-N 462.615 5.441 0 40 JKAB COc1ccccc1CC(=O)N(C)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 14125157 KAYLGBYMRGTTLO-UHFFFAOYSA-N 459.977 5.462 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)Cc2ccc(Cl)cc2)cc1 14135484 AGFIQVIFUWIEMV-UHFFFAOYSA-N 471.022 5.403 0 40 JKAB Cc1nn(CN(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c(=S)n1C1CCCCC1 14229680 CFUOKWWBGILKBG-UHFFFAOYSA-N 459.019 5.553 0 40 JKAB CCCCc1ccc(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)cc1 14269991 DOGAJAXQRGBWKX-UHFFFAOYSA-N 471.420 6.080 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c1 14271256 DBKAFBFYLFAOTI-UHFFFAOYSA-N 473.554 5.601 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(Br)cc1 14274585 FPAMYUUHFNDXTL-JXMROGBWSA-N 496.213 6.542 0 40 JKAB Cc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(Cl)c(Cl)c1)C(=O)N3C(C)(C)C[C@H]2C 14671821 RKRATZWVFJUNGS-ZLOXQWCVSA-N 461.414 5.867 0 40 JKAB CCn1c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2sc3c(c2c1=O)CC[C@H](C)C3 16051056 CAHFVMWXGDEEMQ-STQMWFEESA-N 497.602 5.414 0 40 JKAB Cc1cc(C)c(NC(=O)Nc2cccc3ccccc23)c(C)c1NC(=O)Nc1cccc2ccccc12 16267689 BLUIRUDXPOWKSA-UHFFFAOYSA-N 488.591 8.206 0 40 JKAB CCCCCCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccc(F)cc5)o4)c(=O)n3n2)cc1 16736843 IOHXPYFZDQGWMW-JJIBRWJFSA-N 489.572 5.724 0 40 JKAB COc1ccc(C(=O)Cn2nc(CSc3ccc(C)cc3)n(-c3cccc(C)c3)c2=S)cc1 16769642 PCLGWVNGBMFFHJ-UHFFFAOYSA-N 475.639 6.204 0 40 JKAB Cc1cc(C)n(CC(=O)Nc2ccc(Cl)cc2)c(=O)c1-c1nc(-c2cccc(Cl)c2)no1 16841741 PIRLPLBGNGNUIW-UHFFFAOYSA-N 469.328 5.128 0 40 JKAB Cc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)n1 17013810 GYRJCFIFKVAXAD-UHFFFAOYSA-N 499.640 5.987 0 40 JKAB COc1ccc([C@H]2CC(=O)c3cn4nc(SCc5cccc6ccccc56)nc4nc3C2)cc1OC 19816512 KJRZESZDANTNEU-HXUWFJFHSA-N 496.592 5.500 0 40 JKAB CCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1cc(OC)cc(OC)c1 19928633 IMUGPZRKXCUACD-UHFFFAOYSA-N 452.363 5.264 0 40 JKAB Cc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 20034671 JRGZMGNPRNPQJQ-LEWJYISDSA-N 466.603 5.128 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccc(C(C)C)cc2)cc1 20059172 SCNDIBJBEBCWHV-NRFANRHFSA-N 450.604 5.191 0 40 JKAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)cc2)C1 20112221 FCDNAPDEHMPKRW-QFIPXVFZSA-N 455.602 5.143 0 40 JKAB COc1ccccc1[C@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)C1c2ccccc2Oc2ccccc21 20352912 AZCJHHSJTCPTHG-KNHXXRFOSA-N 469.581 5.828 0 40 JKAB biogenic CCCCc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1 20448754 ALKQJOJIGXTBSK-SFHVURJKSA-N 483.033 6.075 0 40 JKAB C[C@@]12Oc3ccccc3[C@@H](NC(=S)N1c1ccc(Cl)cc1)[C@@H]2C(=O)Nc1ccc(Cl)cc1 20641189 ZENBMVALXXRIMC-LGVFNWMJSA-N 484.408 5.793 0 40 JKAB CC1=CC(C)(C)N2C(=O)[C@@]3(S[C@@H](C)C(=O)N3c3ccc(Oc4ccccc4)cc3)c3cc(C)cc1c32 21266992 QYOQYMDXNZXUMJ-WRGVRERRSA-N 496.632 6.651 0 40 JKAB C[C@H](OC(=O)CCc1ncc(-c2ccccc2F)o1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 21803676 JVYWZMVEGRMIHM-LBPRGKRZSA-N 482.842 5.239 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccccc1F 22109830 LLBAXNUAAHXYAX-UHFFFAOYSA-N 451.365 5.117 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc(C(C)C)cc2)cc1 22706329 KMEZMNYFNDMCNQ-UHFFFAOYSA-N 470.396 7.141 0 40 JKAB C=Cc1ccc(Cn2nc(-c3ccc(OC)cc3)c(Br)c2-c2ccc(OC)cc2)cc1 22711308 RODPOBXVXYXBKK-UHFFFAOYSA-N 475.386 6.688 0 40 JKAB CCOc1ccc([C@H](CNC(=O)c2oc3ccccc3c2C)c2c[nH]c3ccccc23)cc1OC 27794566 VYMVHKGDKOZVDK-QFIPXVFZSA-N 468.553 6.192 0 40 JKAB Cc1ccccc1-n1c(CSc2ccc(Cl)cc2Cl)nn(CN2CCCCC2)c1=O 28527406 ZSTHCVBRHCVCEQ-UHFFFAOYSA-N 463.434 5.385 0 40 JKAB CCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)NC(C)=C2C(=O)Nc2ccccc2)ccc1O 28629530 LGDHXRXTLPQBOC-UHFFFAOYSA-N 483.568 5.303 0 40 JKAB O=C(NCc1cccc(COCc2ccco2)c1)NCc1cccc(COCc2ccco2)c1 31095662 ZUMWGZNETCBPGI-UHFFFAOYSA-N 460.530 5.306 0 40 JKAB COc1ccc(-c2noc(-c3sc(NC(=O)c4ccc(Br)cc4)nc3C)n2)cc1 31813404 SPSVTNOLNUEMIP-UHFFFAOYSA-N 471.336 5.192 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc5c(Br)cccc45)c3)nc2c1 32109334 SQNBQCFMOJPBJQ-UHFFFAOYSA-N 491.772 7.625 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1 32974864 QFUJXLKUBFOUMV-UHFFFAOYSA-N 497.624 5.141 0 40 JKAB Cc1oc(-c2ccccc2)nc1CSc1nc2ccccc2c(=O)n1-c1ccc(N(C)C)cc1 32984847 CQFNAYXPHGUGKL-UHFFFAOYSA-N 468.582 5.707 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCc1cc(=O)c2cccc(Cl)c2[nH]1 33067706 HFSAORFMHLBVSB-UHFFFAOYSA-N 469.010 5.788 0 40 JKAB CC(C)n1c(SCC(=O)N2CCCc3ccccc32)nc2c(-c3ccccc3)cn(C)c2c1=O 33114509 KEEMTMSCDJILGF-UHFFFAOYSA-N 472.614 5.054 0 40 JKAB Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)Nc3ccc(C(C)C)cc3)c2)o1 33265004 KKXHGSJAWUYETL-UHFFFAOYSA-N 488.613 5.558 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C2=O)o1 33382764 GTZDZRLMVIMTLN-GIJQJNRQSA-N 488.861 5.124 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 33679134 FVGODPJEYOSJFA-RVYFJEIFSA-N 476.407 7.822 0 40 JKAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCc1cccc2ccccc12 33900007 LYMCFIBLGYCSNY-WPWMEQJKSA-N 478.573 5.588 0 40 JKAB Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1 35329829 VZQQXRDLZDNKLX-UHFFFAOYSA-N 493.032 6.156 0 40 JKAB CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@@H]13 36673778 FYZFYVOGEUZQNZ-GNSBNEHLSA-N 491.628 5.407 0 40 JKAB Cc1ccc(-c2csc(C(=O)Nc3ccc(NC(=O)c4ccco4)cc3)c2-n2cccc2)cc1 38486953 LEIOVIOASKHFAM-UHFFFAOYSA-N 467.550 6.612 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc(OCc3ccc(C)cc3)c2)n2ncnc2N1 40916321 PQWONFWKSZWYTB-AREMUKBSSA-N 465.557 5.402 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3cccc(C)c3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073659 ZFUWTYCSIOPLSD-UHFFFAOYSA-N 480.611 5.686 0 40 JKAB CCOC(=O)C1=C(N)S[C@@]23CCCC[C@@]12Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3 50934993 NJCZKCAFIHETGK-SJORKVTESA-N 471.189 5.561 0 40 JKAB COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1OCc1ccc(C(C)(C)C)cc1 62715798 WQZDVEYPNCFBCD-RFDVBBEPSA-N 487.596 5.397 0 40 JKAB Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3ccc(F)cc3Cl)c(=O)c12 67260456 LXCVDZGKCYSMDQ-UHFFFAOYSA-N 487.343 5.978 0 40 JKAB CCCN(CCC)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3OC)c12 67334617 JVSPRNWKWYCAMM-UHFFFAOYSA-N 481.643 5.369 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccc(F)cc3)C2)c(OC)c1 95945302 CQHUYMZNAWZDJM-SFHVURJKSA-N 473.298 5.190 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cccc(N3C(=O)[C@H]4CC[C@H](c5ccccc5)C[C@@H]4C3=O)c2)cc1 101224415 YCAAKOLDLQEYNF-BIAIKVISSA-N 495.575 5.497 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccccc4Cl)C3=C(O)C2)cc1 101386646 HQRDKZBRMJUWBT-WHLCRQNOSA-N 472.972 6.919 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 102186010 KLURAKFRZWRWTE-ZULIPRJHSA-N 455.576 5.202 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1Cc1ccc(Cl)cc1 106689220 LNXPDNXBJKVPGD-QQXSKIMKSA-N 485.992 7.309 0 40 JKAB COc1ccc(NCc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 107030522 MLXXTBSFHZYCDM-UHFFFAOYSA-N 497.216 6.964 0 40 JKAB CC(C)(C)c1ccc(O)c(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 107740971 MVHDUICAAYYGPS-UHFFFAOYSA-N 453.416 6.338 0 40 JKAB C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(O)(c1ccccc1)c1ccccc1 118927386 AWOIZWYFDCFUTJ-LSXQZQSBSA-N 484.724 7.499 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 222532048 JPPMDSNXNHNLAK-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 222704051 AIBRYRMLOSBUQA-HXUWFJFHSA-N 490.258 6.175 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC(C)C)cc1 222792831 MHBHJMQYIVNSHG-HSZRJFAPSA-N 463.449 5.820 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)cc(C)c1C 223241364 ASMMVWMJMRTLAD-UYAOXDASSA-N 489.454 5.085 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 223331752 CBOGGOQFAXZOBD-GOSISDBHSA-N 481.489 5.869 0 40 JKAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223669376 CEVNPZRBOAFPFU-NHCUHLMSSA-N 476.385 5.184 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(OC)cc2)cc1 223771553 NVYAJGUFGIPEGD-JWQCQUIFSA-N 456.571 5.067 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1OC 223855811 MLRKJKYAEYBIFQ-FQEVSTJZSA-N 481.420 5.105 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(C3CCCCC3)c2)N1c1ccc(N2CCOCC2)cc1 223954436 JMCYPOFVCJIYDM-RRPNLBNLSA-N 487.673 5.402 0 40 JKAB S=C(NCC1(c2ccccc2)CCCC1)Nc1ccc(N2CCN(c3ccccc3)CC2)nc1 223974236 KUFTXFMSGYINEA-UHFFFAOYSA-N 471.674 5.207 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)c1cccc(Cl)c1 224068207 ZAIJGXNTGOFSQY-UHFFFAOYSA-N 491.012 5.810 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 224438710 CHGZJHGHAMVDQF-SFHVURJKSA-N 492.230 5.623 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224506013 MFOSTMFFJGNLHQ-QFIPXVFZSA-N 479.448 5.613 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1CSc1ccccc1 224652892 ZVZIORWQVLCHSO-UHFFFAOYSA-N 465.924 7.302 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(Cl)cc1 224677092 KOGWIETUAIZSSM-MRXNPFEDSA-N 497.886 5.527 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1c(F)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224793727 ZCOOQFAADDWLLD-SANMLTNESA-N 481.011 5.495 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)c(OC)c1 224799863 RDGGOQLBJJPMJE-DQEYMECFSA-N 491.016 5.720 0 40 JKAB COc1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC1CCCCC1 224877300 ZGKAPGMBXVEDGC-KRWDZBQOSA-N 493.431 5.247 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccccc3Sc3ccccc3)o2)cc1 224922692 GAULROYWUHTXRU-UHFFFAOYSA-N 492.600 7.811 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225155944 IGLVFJORJDWLJP-ROUUACIJSA-N 465.421 5.484 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 225167396 FKZCBJWEFJYECR-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225216869 HMIHLRYDUXUUBQ-OAQYLSRUSA-N 451.394 5.014 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 225334523 DPLNAXJDNJCTHH-OAQYLSRUSA-N 467.462 5.728 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1c1ccc(OC2CCCC2)cc1 225375346 DQKJYLQUAJBXOA-VSGBNLITSA-N 486.685 6.887 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1 225375812 RHOHHUZKNGYFML-VMPREFPWSA-N 494.664 6.679 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225596168 PQZPRLDWXJWPRC-INIZCTEOSA-N 483.461 5.177 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 225674801 CJDJDQNVGSFXSK-GOSISDBHSA-N 481.489 6.055 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 225700863 DTSUFLDFPJTUJB-NRFANRHFSA-N 477.468 5.014 0 40 JKAB O=C(Nc1nccs1)[C@@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)Nc1nccs1 247500163 POUUNVZHAQGZPK-FNAHDJPLSA-N 486.622 5.547 0 40 JKAB C/C=C(/C)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 253481013 UFPQYBAJCMMCRR-ZDSMAFBYSA-N 482.617 5.653 0 40 JKAB biogenic,in-vitro Fc1ccccc1CN1CCC(c2cc(NCc3ccccc3)nc(-c3cnccn3)n2)CC1 257207340 BHIDUHFMJIMRMT-UHFFFAOYSA-N 454.553 5.064 0 40 JKAB Cc1nc2cc(CCC(=O)N3CCC[C@H]3c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)ccc2[nH]1 257241368 HXUONCNTFMDHKG-SANMLTNESA-N 492.545 6.172 0 40 JKAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCCN3[C@@H](C)CCC[C@@H]3C)CCOCC2)cc1 257247621 IZUNXDQWJLQMCA-GOTSBHOMSA-N 496.667 5.610 0 40 JKAB CCN(C(=O)C1(c2ccccc2)CCCCC1)[C@@H]1C[C@@H](c2ccccc2)OC2(CCNCC2)C1 257278260 OBNKQYJOQKUUAE-SXOMAYOGSA-N 460.662 5.780 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3ccccc3c2)cc(Br)c1OCc1ccc(C)cc1 408551046 AJDVHKHKYOPFOY-UHFFFAOYSA-N 490.397 7.141 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1NC(=O)c1cccc(Cl)c1 408552954 SULLTWPFZMLUKW-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c(OC)ccc3ccccc23)C(=O)O)o1 408634289 TXRHHUAXMIUKJR-NDENLUEZSA-N 468.918 5.778 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3)c2)c(C)c1 408639603 GEVYFTIVIPLANB-SFHVURJKSA-N 496.394 5.854 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3CC=C(C)C[C@@H]3C2=O)cc1 408676033 COEZMMBOVFGWRW-GMAHTHKFSA-N 474.557 5.132 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Br)cc3)n2)cc1Cl 408698040 LKUBZVAVLMZBEI-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nn2-c2ccccc2C)cc1 408699535 XQPDGMSEWOELQP-UHFFFAOYSA-N 487.559 6.258 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1cccc(C)c1 408809869 SJPVAFAIJNTEGB-UHFFFAOYSA-N 494.036 6.698 0 40 JKAB CCCc1sc(NC(=O)c2ccc(Br)cc2)nc1-c1ccc(Br)cc1 408822325 LPIHRTHZWLBYTB-UHFFFAOYSA-N 480.225 6.540 0 40 JKAB CC(C)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 408935962 JBOUJFQZNXEOOT-UHFFFAOYSA-N 491.440 5.946 0 40 JKAB COc1ccc([C@H]2NC(SCc3ccccc3)=NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 408979413 QMDGHDYNNOCMST-RUZDIDTESA-N 473.598 5.550 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(C)c(Cl)c3)C2=O)c1 409020245 NBYAQKUPXITEKU-BKUYFWCQSA-N 465.962 5.423 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1cccc2ccccc12 409072358 NCPQIZPSKWJLNG-MFKUBSTISA-N 482.511 5.659 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 409111474 IWOGCGFSZNJASB-UHFFFAOYSA-N 489.593 6.566 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNc2ccc(Oc3ccccc3)cc2)cc1 409113100 HYIAFUBMRBMYEM-UHFFFAOYSA-N 494.816 8.086 0 40 JKAB Cc1ccc(COc2c(Br)cc(CNc3ccc(C)cc3)cc2Br)cc1 409115446 JDBJKCIEBKYYMS-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB Cc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)C(=O)O2)cc1Cl 409196996 ZIBOSBNJPNCOAS-LSHDLFTRSA-N 472.755 6.879 0 40 JKAB O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)Nc1nc2c(s1)CCc1ccccc1-2 409199569 HQQFYUSRXJQIEA-UHFFFAOYSA-N 454.551 6.303 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C1=O 409229155 KMSYJODYMZDYMJ-GIJQJNRQSA-N 483.779 5.927 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)C2)cc1 409230763 GFOKQJQUSJKURH-LJQANCHMSA-N 485.005 5.480 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O)Nc1cccc(F)c1 409235348 BLRAYTQCVUDDSV-WSDLNYQXSA-N 480.492 5.219 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cc(C)ccc4C)C3=O)o2)cc1 409343646 IISIPEVENFELBS-YDZHTSKRSA-N 474.538 5.441 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O)Nc1ccc(F)c(F)c1F 409355268 CFEGWABFPBPCFW-YBEGLDIGSA-N 490.484 5.523 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)Nc1ccc(F)c(F)c1F 409360630 QSKFJSUSIFVSNA-UDWIEESQSA-N 498.482 5.358 0 40 JKAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1C 409410887 RXTPJAVTTXZQNG-FQEVSTJZSA-N 468.644 5.389 0 40 JKAB COc1ccc(CN2CCC[C@](COc3ccc(C)cc3)(OC)CC2)cc1OCCn1cc(C)cn1 585271679 MSLYJPLJNFRISS-LJAQVGFWSA-N 493.648 5.038 0 40 JKAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3cccc(OCCCN4CCCCC4)c3)CC2)c1 585279611 DQZONMAOBRHREE-UHFFFAOYSA-N 487.084 5.309 0 40 JKAB CCOc1ccc(/N=c2/sc(NC(=O)c3ccc(OCC)cc3)c(-c3ccccc3)n2CC)cc1 606422316 LZGBUFAKYUNFNS-ZQHSETAFSA-N 487.625 6.519 0 40 JKAB CC(C)c1ncc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)cn1 643566739 JFBPPZPMDGYMDX-IZZNHLLZSA-N 469.633 5.091 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)N(CCO)Cc3ccccc3)ccc21 643575090 FRJYEJAARGVHFQ-UHFFFAOYSA-N 493.692 5.096 0 40 JKAB CN1CCCCCCN(C(=O)c2cccc3cc[nH]c23)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582062 JYTDFYBINDKPPK-RSXGOPAZSA-N 473.617 5.646 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccc3ccccc3n2)[C@@H](C(C)C)COc2ccccc2C1=O 643584634 RAVPOOKGDROHGG-HHHXNRCGSA-N 487.644 5.817 0 40 JKAB COc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 884618 APEVTIKZRRNIHL-UHFFFAOYSA-N 463.628 5.614 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)o2)c(C)c1 886563 NBYDUGAKPCOLBV-UHFFFAOYSA-N 458.543 5.337 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)Nc1ncc(Cc2ccc(F)cc2)s1 951007 GSDRPFZAXCUIQW-ZRDIBKRKSA-N 483.362 6.547 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1C(=O)C1CCCCC1)Nc1ccc(Cl)cc1 1224386 BFVHUYORCFVRCZ-UHFFFAOYSA-N 453.995 6.155 0 40 JKAB O=C(c1ccccc1)c1oc2ccccc2c1CS(=O)(=O)Cc1cccc(C(F)(F)F)c1 1388670 SZBXIINIKPAVRG-UHFFFAOYSA-N 458.457 5.798 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)N4c5ccccc5Sc5ccccc54)cc3)sc2c1 1755027 HHAICKSNYZNACW-UHFFFAOYSA-N 465.603 8.107 0 40 JKAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(OCc4ccccc4)cc3)c2c1 1775630 CZPGEEFMTZBSNY-UHFFFAOYSA-N 470.525 5.911 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3ncn(CC(=O)Nc4ccc(Br)cc4)c(=O)c23)C1 1787534 ZJOSIPBDXPPTHB-ZDUSSCGKSA-N 474.424 5.010 0 40 JKAB CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2OCc2ccccc2)NC(=O)N1Cc1ccccc1 1794940 LENMTYDVJPXDTI-NDEPHWFRSA-N 484.596 6.005 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nc3ccccc3s2)c1C 1849025 OIMANZLJAFWXSS-ZHACJKMWSA-N 469.393 7.239 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 1864011 VWAGJQRSUHRCGL-VQHVLOKHSA-N 489.811 7.584 0 40 JKAB Cc1ccc(SC2=C(Nc3cccc(C(F)(F)F)c3)C(=O)N(Cc3ccccc3)C2=O)cc1 1907296 BKXBBBKWZRZFAW-UHFFFAOYSA-N 468.500 5.999 0 40 JKAB COC(=O)c1c(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 2050080 OROMAQBFKDQIHG-UHFFFAOYSA-N 480.430 5.076 0 40 JKAB CCCCOC(=O)c1ccc(OC(=O)c2cc(Br)ccc2Br)cc1 2069884 RPRWSUAKBLZOKE-UHFFFAOYSA-N 456.130 5.388 0 40 JKAB CCCCCCc1cc2c3c(c(=O)oc2cc1OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CCC3 2097809 KEYVZJADIJPFNV-MRXNPFEDSA-N 457.567 5.223 0 40 JKAB biogenic C[C@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12)c1ccccc1 2105333 KPLRYMPBLXBQSZ-SFHVURJKSA-N 487.441 7.453 0 40 JKAB CC(C)(C)c1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)c3cc(Br)ccc3n2)cc1 2105600 YOKIBSXFXFITAX-UHFFFAOYSA-N 499.452 7.160 0 40 JKAB CC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(S1)N(C(C)=O)N=C(c1ccccc1)N2c1ccccc1 2190545 YIPBEERORDMYDV-VWLOTQADSA-N 489.988 5.138 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2222621 ZLOODKWENRVNKX-UHFFFAOYSA-N 494.469 5.568 0 40 JKAB CC(C)Cc1nc2sc3c(SCc4ccc(Cl)cc4Cl)ncnc3c2c2c1CCC2 2240257 ROABNGLKQPQHQJ-UHFFFAOYSA-N 474.482 7.526 0 40 JKAB COc1ccc(-c2c/c(=N\c3nc(-c4ccc(OC)c(OC)c4)c(C)s3)c3ccccc3o2)cc1 2425622 SXNZCDXFPBSDDY-QUPMIFSKSA-N 484.577 6.790 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nc2sc3c(c2c1=O)CCCC3 2640882 XCGRZUATMHPOPY-UHFFFAOYSA-N 475.639 5.195 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)sc2C)cc1 2651099 HHNDZYUHULNRIF-UHFFFAOYSA-N 482.561 6.461 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccccc2)cc1OC 2703546 PBRYBGPHIDABGC-DEOSSOPVSA-N 475.928 5.252 0 40 JKAB Cc1ccc(CN2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(O)cc2)cc1 2705014 WZQXBQQJNPGLHO-JOCHJYFZSA-N 476.326 5.315 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c([nH]c4ccccc43)c2=O)c1 2720700 VPEIFPITDICHIB-UHFFFAOYSA-N 472.545 5.354 0 40 JKAB O=C(Nc1ccc(Br)c2cccnc12)c1ccc(COc2ccccc2Cl)cc1 2755740 OCFAQBYSEILNEQ-UHFFFAOYSA-N 467.750 6.482 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)cn(Cc2ccc(Cl)cc2Cl)c1=O 3041793 IXMWQNBQORLPCE-UHFFFAOYSA-N 476.574 6.416 0 40 JKAB COc1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1NC(=O)c1ccc(Cl)cc1Cl 3062745 YTNXZTWSBAEXNE-UHFFFAOYSA-N 484.166 6.813 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Br)c3ccccc32)c(C)c1 3094944 SIYLGQWOQSAGFC-VUUXHMSQSA-N 458.355 5.207 0 40 JKAB C[C@H](Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)C(=O)Nc1cc(Cl)cc(Cl)c1 3247797 FXBWLVYEXIOHTJ-VIFPVBQESA-N 476.863 6.743 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)N[C@H](C)[C@@H](c3cccs3)N3CCCC3)cc12 3265072 QRDDWUOPKONADD-ZHRRBRCNSA-N 485.078 6.066 0 40 JKAB O=S1(=O)c2ccccc2N[C@@H](c2ccc(OCc3cccc(Cl)c3)cc2)N1Cc1ccccc1 3350205 DOMPRHLXEDPRNM-HHHXNRCGSA-N 491.012 6.234 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1Br 3665021 SSJXTWRAOSYDBI-UHFFFAOYSA-N 465.372 6.501 0 40 JKAB Cc1c(C(=O)N[C@H](C)CCc2cn(Cc3ccccc3)c3ccccc23)nnn1-c1ccc(F)cc1 3765591 UUTYVGTXOZTLMB-HXUWFJFHSA-N 481.575 5.469 0 40 JKAB Cc1nn(C(=O)Cc2ccccc2)c2c1[C@@H](c1ccc(/C=C\c3ccccc3)cc1)SC(=N)N2 5851578 WCEDXYBMEYAOQK-HTOVTZSWSA-N 464.594 6.428 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6244758 XAQFNMJFEJXOHL-UHFFFAOYSA-N 491.638 5.392 0 40 JKAB CCCCC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(OCCC)cc3)CC2)c(Cl)c1 8444165 XSWXUUOQTQEHQG-UHFFFAOYSA-N 458.002 5.220 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2c[nH]c3ccccc23)o1 8687063 AEGNAFCVMWVJIJ-HHHXNRCGSA-N 473.573 5.424 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N[C@@H](c1ccc(F)cc1)c1cccs1 8852853 JQQRAQZNUGBQIZ-QFIPXVFZSA-N 482.581 5.618 0 40 JKAB O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 9095742 FFZBHMKRPYUAPH-UHFFFAOYSA-N 491.516 5.023 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccc(Cl)cc1)N1CCCCC1 9125982 NMJPBGQVPSQMQP-SFHVURJKSA-N 482.053 5.149 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 9210990 IPCJQWFTUCRYIE-HHHXNRCGSA-N 482.580 6.514 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccccc2N2CCCC2)c1 9244485 QRXPSVBCWXIXJF-UHFFFAOYSA-N 461.587 5.279 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)cc1C 9295139 UAYPOXKZXBFWSX-FGZHOGPDSA-N 476.005 5.613 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)c1C 9364903 RNRMIOSAYPATEZ-UHFFFAOYSA-N 474.611 5.805 0 40 JKAB COc1ccc(COc2ccc(-c3n[nH]cc3-c3ccc(Br)cc3)c(O)c2)cc1 9409952 CGLRVJXYIBPMPA-UHFFFAOYSA-N 451.320 5.799 0 40 JKAB O=C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C1CCN(C(=O)OCc2ccccc2)CC1 9450957 PHPJRUNCKMFPES-UHFFFAOYSA-N 495.959 5.279 0 40 JKAB CCCc1nnc2c3ccccc3c(-c3ccc(C)c(NS(=O)(=O)c4ccccc4)c3)nn12 9488348 XCWSBIXSOKQRRY-UHFFFAOYSA-N 457.559 5.006 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2-c2ccccc2)cc1 9636249 ISFCIWBNGVUJPZ-UHFFFAOYSA-N 474.630 5.120 0 40 JKAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 9805436 METCSYHUQMVRFZ-BBRMVZONSA-N 458.411 5.175 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(Cl)cc1Cl 9848713 DZHALIRDDHXJAO-UHFFFAOYSA-N 476.216 6.309 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 9892761 IFCPOISMLQGNDD-IBGZPJMESA-N 453.550 5.415 0 40 JKAB CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccc(OCc3ccccc3Cl)cc2)n2ncnc2N1 9905486 AYOCIRVFIBRZCX-VWLOTQADSA-N 485.975 5.116 0 40 JKAB CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(C(=O)CC)cc3)nc21 10035045 IPTKYSBXFFGOEL-OAQYLSRUSA-N 461.591 5.492 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3Cl)oc2c1 10040202 CHOQKIOGQHFPIT-UHFFFAOYSA-N 465.918 5.312 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)COc4ccc(C5CCCCC5)cc4)cc3)oc2cc1C 10120440 YPAKWVOIMVDCIR-UHFFFAOYSA-N 468.597 6.855 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cc(Cl)ccc4Cl)cc3C[C@@H]2C)cc1 10326757 IGDGGELCWGYBHW-HNNXBMFYSA-N 475.397 5.694 0 40 JKAB O=C(c1ccccc1)[C@@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1ccccc1 11363406 XDJVSQFWIVCEMI-BWKNWUBXSA-N 456.567 5.292 0 40 JKAB CC[C@H](Sc1nc2ccccc2s1)C(=O)Nc1nnc(-c2ccc(OC)cc2OC)s1 11852414 YJMYMSOZFSYIRN-INIZCTEOSA-N 472.617 5.341 0 40 JKAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)N(Cc1ccco1)C1=CCCCC1 12135372 AMTJIPKBEYJQRX-UHFFFAOYSA-N 491.661 5.425 0 40 JKAB Cc1ccc(C(C)C)c(OCc2ccccc2C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1 12447318 LOUDPAIEHHGROQ-UHFFFAOYSA-N 457.570 6.991 0 40 JKAB Cc1ccccc1CCN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccn1C 12477918 BRCDMGWQDZTWRM-MHZLTWQESA-N 477.674 5.199 0 40 JKAB Cc1cccc(C)c1N(C(=O)Cc1ccsc1)[C@H](C(=O)NC1CCCCC1)c1ccccc1 12483325 QEZPRCBOURRMCK-MHZLTWQESA-N 460.643 6.131 0 40 JKAB CC[C@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1 12492225 WTFUNSADCREGCP-KSFYIVLOSA-N 480.596 6.656 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nc2cc(C(F)(F)F)ccc21 12549729 PIWNNYDESVTINC-UHFFFAOYSA-N 494.539 5.553 0 40 JKAB Cc1cccc(N2CCN(C(=O)CCc3ncc(-c4ccc(Cl)cc4Cl)o3)CC2)c1C 12562432 FSMOOTCSUWMKIH-UHFFFAOYSA-N 458.389 5.547 0 40 JKAB CCOC(=O)C1=C(C)N2C(=NC3=C(C[C@H](C)C/C3=C/c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)S1 12562449 FRVQCCCBFWYKDX-ZGUWFVQKSA-N 492.591 6.987 0 40 JKAB Cc1sc2nc(CS[C@H](C)C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)[nH]c(=O)c2c1C 12775028 QNKDRQGWNRVCSF-CMPLNLGQSA-N 470.447 5.407 0 40 JKAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCCCCC1 12854572 SDQPVPOCZILCBF-FQEVSTJZSA-N 456.652 5.348 0 40 JKAB O=C(CCCc1ccc(Br)s1)Nn1cnc2scc(-c3ccccc3)c2c1=O 12871397 OQICQIUUAURKFV-UHFFFAOYSA-N 474.405 5.042 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1cc(Cl)ccc1C)CC2 12987310 LAMPFNIZWWQPKY-DEOSSOPVSA-N 456.995 5.313 0 40 JKAB CCc1ccc(N(C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c2nc3ccccc3s2)cc1 13148788 JHZHKGXGRVAICV-PMACEKPBSA-N 461.587 5.089 0 40 JKAB COc1ccc(-c2cc(OC(=O)c3ccc(Cl)cc3)c3c(C)oc(C)c3c(=O)c2)cc1OC 13591892 FFITVHJBZSFFHQ-UHFFFAOYSA-N 464.901 5.967 0 40 JKAB O=C1OC(c2cccs2)=N/C1=C1/C=C(c2cccs2)Oc2ccc(Br)cc21 13623461 MVKFALMXEVTRKC-AQTBWJFISA-N 456.342 5.720 0 40 JKAB CCOc1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)c1 13668588 FVIBMQCSHCECCR-UHFFFAOYSA-N 492.519 5.247 0 40 JKAB O=S(=O)(c1cccc(-c2cs/c(=N\c3ccccc3)n2CCc2ccccc2)c1)N1CCCC1 13749311 UTYDYWIFHLSJJF-DQSJHHFOSA-N 489.666 5.476 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3c(OC)cc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 13750518 KLRBYZQGHRKUEC-RDGATRHJSA-N 462.933 5.686 0 40 JKAB Cc1cccc(NC(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccc(F)cc5)cn24)CCCC3)c1 13777384 RPVLSIUSBGLYAR-UHFFFAOYSA-N 498.001 7.764 0 40 JKAB Fc1ccc(/C=C2\CCCC3=C2N=C2SC=C(c4ccccc4)N2[C@H]3c2ccc(F)cc2)cc1 13786040 JIDODZZEYYQYFV-HXVPRAARSA-N 468.572 7.945 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C[C@@H](c2ccc(Cl)cc2)N3)cc1 13811271 NQHDKVBNYNZTLM-XZOQPEGZSA-N 473.964 5.268 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc(Br)cc1 14071250 DRYWGFVZYZEZGP-UHFFFAOYSA-N 451.777 5.112 0 40 JKAB CCc1ccc(O)c(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)c1 14269997 QOAPDNOBNWHFIK-UHFFFAOYSA-N 459.365 5.006 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)c(C)c4)cc3n2)c(C)c1 14278572 IJAXRBBJDCXFEQ-UHFFFAOYSA-N 492.023 5.863 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 14291037 OGDSKDOKZCQSSR-UHFFFAOYSA-N 478.036 5.949 0 40 JKAB CCN(C(=O)c1cc2c(C)nn(-c3ccc(Cl)cc3)c2s1)[C@@H](C)C(=O)Nc1ccc(C)cc1 14359998 UTYLEHOYDXVQKQ-KRWDZBQOSA-N 481.021 5.847 0 40 JKAB Cc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc(Cl)c(Cl)c1)C(=O)N3C(C)(C)C[C@@H]2C 14671824 RKRATZWVFJUNGS-ZAMGYDSWSA-N 461.414 5.867 0 40 JKAB CCN(CC)Cc1ccc(CNC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 14701605 FPUYSKAISHKDMG-AREMUKBSSA-N 478.036 5.359 0 40 JKAB CC(C)N(C(=O)COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)c1ccc(Nc2ccccc2)cc1 15278864 ZRCWSPAXEQPIKF-MHZLTWQESA-N 488.584 5.586 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 15480094 MFVAXSSKNDUCQD-GJZUVCINSA-N 457.574 5.034 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccn1)N1C(=N2)N(Cc2ccccc2)c2ccccc21 15911140 LWZCLBODMWFSCI-NDEPHWFRSA-N 468.564 6.193 0 40 JKAB COC[C@H](C)n1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1cccc(Cl)c1C 16065347 WLESRRFGOVOVFL-HOCLYGCPSA-N 493.004 5.285 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3cccc(Cl)c3)n2)cc1Br 16226750 DOUZTDIUUSIRAD-UHFFFAOYSA-N 482.812 5.361 0 40 JKAB Cc1cccc2cc([C@H]3CC(c4cccs4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc12 16362492 UAZJZXDSJBLZGA-HXUWFJFHSA-N 468.003 5.798 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1 16639235 RQKCULRLNKZSLL-UHFFFAOYSA-N 457.574 5.080 0 40 JKAB CC(=O)[C@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16757987 JPELWMQHIDGYQC-HNNXBMFYSA-N 452.377 5.920 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 16788686 HOPYKKOFCBOUNF-UHFFFAOYSA-N 488.922 6.337 0 40 JKAB CC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C)c(C)c(NS(=O)(=O)c3ccc(C)cc3)cc12 16807640 KPUINXCCWDLPHS-UHFFFAOYSA-N 460.599 6.176 0 40 JKAB O=C(Nc1cccc(NC(=O)N2CC[C@H](c3ccccc3)C2)c1)N1CC[C@@H](c2ccccc2)C1 18011512 LFHWTGRFELLXLW-PSWAGMNNSA-N 454.574 5.729 0 40 JKAB O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(Cc2ccc(F)cc2Cl)CC1 20028623 KCGQLZJFYZRLLQ-UHFFFAOYSA-N 499.924 5.084 0 40 JKAB CCc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1 20235250 DVSBIYQWZFWNSR-UHFFFAOYSA-N 491.440 5.376 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 20451401 AYGUQEXBFYARHD-UZUQRXQVSA-N 453.007 6.340 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1 20452590 SRQIRKSEHHMULL-UHFFFAOYSA-N 496.654 5.333 0 40 JKAB C[C@@H](Nc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3)c1ccccc1 20462792 SHVBJILVHLWXHD-MRXNPFEDSA-N 459.619 5.864 0 40 JKAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 20493982 GFSSHWKNUKKQBU-UHFFFAOYSA-N 497.425 5.534 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)cc1Cl 20766453 JYHPPPCUTPSDBR-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB Cc1ccc2nc(Sc3ccc(Cl)cc3)c(/C=C3/N=C(c4ccccc4C)OC3=O)cc2c1 21596615 YGKBSZJTVWRIKQ-BUVRLJJBSA-N 470.981 7.001 0 40 JKAB C[C@@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(Cl)cc1F 21937503 KCEFDNKMRHEDMX-SPLOXXLWSA-N 492.963 5.571 0 40 JKAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1CCc2sccc2[C@@H]1c1cccs1 22063579 OSVSVJYTMBBQJY-GAJHUEQPSA-N 458.674 5.026 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1Cl 22275083 QYJVVMJGVHAERA-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1)c1ccc(OC)cc1 22345305 ARSHQBLXTVGMRH-RUZDIDTESA-N 498.670 5.188 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22430308 ZOYPDZFBYZQABW-MHZLTWQESA-N 494.657 5.411 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1 22567220 OHLLVGUJFIDPNV-OUKQBFOZSA-N 459.575 5.191 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4c(OC)cccc4OC)c3)nc2c1 22569176 LKHXGXMILHVLRP-UHFFFAOYSA-N 461.543 5.201 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1Cl 22572853 UWXSWMNIKLTKIF-UHFFFAOYSA-N 463.773 7.184 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)C(Cl)(Cl)Cl)cc3)nc2c1 22706993 PINMBWYZWHBZDV-LLVKDONJSA-N 470.809 6.192 0 40 JKAB Clc1ccc(-c2csc(-n3nc(-c4ccc(Cl)cc4)cc3-c3ccc(Cl)cc3)n2)cc1 22740064 NXWLGPKAKJUJEE-UHFFFAOYSA-N 482.823 8.290 0 40 JKAB CCc1nc2sc([C@@H](c3cccc(Cl)c3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1 22854760 JHNCZOQSFYWDKI-HXUWFJFHSA-N 488.444 5.277 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607242 SXYLGAYLOAKXFC-UHFFFAOYSA-N 485.005 5.313 0 40 JKAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1ccccc1-c1nnnn1C1CC1 24761555 QEEGPOXQUOUIKP-UHFFFAOYSA-N 470.480 5.378 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 26309272 YZYQMMDPMIDARV-UHFFFAOYSA-N 494.060 5.721 0 40 JKAB Cc1cc(Sc2nn(CCOc3ccc(Cl)cc3Cl)c(=S)s2)nc(Cl)n1 27233701 KXYSWUWXQWWUAO-UHFFFAOYSA-N 465.840 5.963 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(F)cc5)cn4c2C(=O)Nc2cccc(C)c2)CCCC3)cc1 27300031 QAMYWHNVKWQFMW-UHFFFAOYSA-N 477.583 7.419 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3cc(C)cc(C)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209277 QOLCWAXTKJWDBO-UHFFFAOYSA-N 492.666 6.684 0 40 JKAB CCc1ccc([C@H]2c3c(-c4ccc(OC)cc4)nn(C)c3C(=O)N2CCc2ccccc2)cc1 32593554 MJVFIGNNZMRVOM-MHZLTWQESA-N 451.570 5.446 0 40 JKAB CCOc1ccccc1-c1nc(CC(=O)Nc2cccnc2Oc2ccc(OC)cc2)cs1 32915374 KOYYNPBSHKBNJW-UHFFFAOYSA-N 461.543 5.586 0 40 JKAB CCOC(=O)C1CCN(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)CC1 33740398 DXRSYJAHPQMYFI-BLBNAKLGSA-N 485.628 5.085 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 35273288 XBHCTKFQVLYUQO-UHFFFAOYSA-N 485.721 5.164 0 40 JKAB CC[C@H](C)c1ccc(OCCOc2ccc(Cl)cc2/C=C2\N=C(c3ccccc3)OC2=O)cc1 41082781 YZVHJIYBOXNLKS-ZVSYKFGMSA-N 475.972 6.656 0 40 JKAB CCN(c1ccc2sc(C(=O)NCc3ccccc3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073639 JITHSQXKQOWNAC-UHFFFAOYSA-N 480.611 5.055 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N[C@@H](c3ccccc3)c3nnc(C)n3C)cc12 62625821 LMIIYYACCINDNS-QFIPXVFZSA-N 491.020 5.064 0 40 JKAB COC(=O)COc1cc(-c2ccc(Cl)cc2)nc2ccc(NC(=O)c3cccc(C)c3)cc12 65034033 FFRPCWKPVKMWMG-UHFFFAOYSA-N 460.917 5.668 0 40 JKAB Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 67246494 OXKXZWJUZGUWFG-UHFFFAOYSA-N 464.875 5.223 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)c(C)c2)c(C)c1 67689987 KDZXKGICBIYSOT-UHFFFAOYSA-N 477.655 5.779 0 40 JKAB Cc1cc(=O)oc2c(C3=Nc4ccccc4S[C@@H](c4ccc(N(C)C)cc4)C3)c(O)ccc12 68734566 MEZOLHZZANVSEH-XMMPIXPASA-N 456.567 6.231 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4ccccc4Cl)=NN3C(=O)c3ccco3)c(Cl)nc2c1 71924217 JJHVDCHNSBJKAN-NRFANRHFSA-N 466.324 6.135 0 40 JKAB CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCCN2C(=O)OCc2ccccc2)cn1 72215171 XYCWSVKVYNVXHB-NFBKMPQASA-N 467.610 6.485 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4Cl)[C@H]3C2=O)cc1 101038388 ODJHQDUYRVGTKL-SMIHKQSGSA-N 462.933 5.180 0 40 JKAB Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 101105598 IGYJUWUTOCSWLQ-VSKRKVRLSA-N 453.325 5.353 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)[C@H]1C[C@@H]2CC[C@@H]1C2 103062746 FOUZHOVKULBYCM-HGPLWSSJSA-N 481.065 5.680 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OCC)n(CCc2ccccc2)n1 103298839 CCQXCZSCDUZFKO-UHFFFAOYSA-N 498.623 6.665 0 40 JKAB c1ccc(-c2ccc([C@@H](c3ccccc3)C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1 104340217 KBSDOLGMPUPDIH-DIPNUNPCSA-N 486.658 9.520 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1C[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 104385939 CMFBUDJRUJPXQM-GBRJYTSESA-N 488.840 6.784 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC(=O)Nc1ccccc1 106698124 LCIVQZNOGDCAPB-UCQKPKSFSA-N 492.528 5.088 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCc1cccc(Cl)c1 107035308 TWKWJGUZJHXTRZ-UHFFFAOYSA-N 457.184 7.500 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)[nH]1)Nc1nc(-c2ccc(Cl)cc2)cs1 107999403 OPMDWYPKWLKONV-UHFFFAOYSA-N 462.387 5.633 0 40 JKAB O=C(c1ccc(CNc2nc(=S)[nH]c3ccccc23)cc1)N1CCC(Cc2ccccc2)CC1 164769738 GQUODLJJTPTXLA-UHFFFAOYSA-N 468.626 5.999 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(OCCSc2ccccc2)cc1 216347852 OPXAOQDQARMZKX-UHFFFAOYSA-N 475.997 7.556 0 40 JKAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 222767095 YMJPWPAVNVQFIH-SFHVURJKSA-N 469.412 5.679 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccc(C)cc1 223206804 QEERQQADNVUIQP-RBUKOAKNSA-N 491.495 5.572 0 40 JKAB O=C(N[C@@H]1CC2(CCCCC2)Oc2ccccc21)/C(=C/c1cccs1)NC(=O)c1ccccc1 223281505 ZRUMDZIGYIGPNE-UDJLBMROSA-N 472.610 5.862 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 223311123 YEWVHMKUWYOWIU-YIXXDRMTSA-N 472.629 5.237 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)oc1ccccc12 223784002 OCGZZGHIQZNMEB-UHFFFAOYSA-N 490.968 6.073 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223790132 LTGQAHJMMMPDAI-LOSJGSFVSA-N 493.007 6.241 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223820742 HGROUYPDHUWTMK-LJQANCHMSA-N 457.014 5.318 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 223838488 PCEVOLOCXFMVJN-HSZRJFAPSA-N 463.449 5.958 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 223965194 AHGRFEPNEAPBRC-AJTFRIOCSA-N 490.669 5.342 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 224018282 SKPLWMALABTLQV-OAHLLOKOSA-N 453.435 5.418 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(-c3ccccc3)s2)c2cccc(Cl)c2)cc1 224110770 KSWLDGCTPLCWOV-UHFFFAOYSA-N 499.017 5.001 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c1 224189638 RXASTPWYABHMGY-DNQXCXABSA-N 455.539 5.305 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 224287398 NMONJELFKQWHOJ-HHHXNRCGSA-N 477.048 5.666 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1C 224337566 KTCIQOFHRAWPII-SFHVURJKSA-N 465.421 5.179 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 224368780 SKRHSJSUHXVXIX-HSZRJFAPSA-N 477.045 5.828 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)cc1 224396035 CDMMYYOVHMUILF-BJKOFHAPSA-N 461.587 6.450 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224506082 LHEQHIABOOTKJS-HXUWFJFHSA-N 471.812 5.278 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)c1 224524548 JXIDXQGGAHYWHY-DNQXCXABSA-N 478.980 5.851 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 224641350 KFXGLCURNKMULL-QHCPKHFHSA-N 461.433 5.445 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224643722 SKCUEGGAPVJUMN-LJQANCHMSA-N 459.055 5.358 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1c1ccc(Oc2ccccc2)cc1 224644573 APEXRDSSLMISKI-WDYNHAJCSA-N 494.664 7.358 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(OCC)c(CN(c3ccc(F)cc3)S(C)(=O)=O)c2)cc1 224806590 HOIPTPQGERIGKK-UHFFFAOYSA-N 498.620 5.786 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2C)c(C)c1 224869778 NOEIPFUXQSZWQZ-UHFFFAOYSA-N 478.492 5.564 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)cc2C)cc1 224957932 XEWGSDOBOTUDKJ-UHFFFAOYSA-N 463.603 5.347 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224959547 XVHNPFLBCDTMIG-HHHXNRCGSA-N 492.660 5.781 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1 225037082 PNCUQLCXQOJLAV-SANMLTNESA-N 466.691 6.042 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1 225144194 FDGMLUHMUBCEDO-FQEVSTJZSA-N 473.082 5.830 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)(C)C)cc1 225165852 DUAAPKBXOVHXFE-OAQYLSRUSA-N 466.641 5.922 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 225278678 LPIBNDFABOCJSJ-OALUTQOASA-N 485.455 6.411 0 40 JKAB CC[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(C)c(C)c1 225519153 UCBGMBOSTAFJNN-LEYFIJQKSA-N 478.614 5.421 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCC[C@@H](C)C4)cc3)CCCCC2)cc1 225559420 LTTRSIRLOHIEDM-HSZRJFAPSA-N 464.650 6.037 0 40 JKAB C[C@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1 225579882 CKHGHCGIZFOEHO-FQEVSTJZSA-N 457.014 5.280 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 225610815 QVZIYMKUKPFHPI-JPYJTQIMSA-N 495.516 6.588 0 40 JKAB Cc1cccc(C(=O)N2CCCc3cc(C(=O)Nc4ccc(Cc5noc(C(C)C)n5)cc4)ccc32)c1 226092040 QIIFRFVVRDMLJO-UHFFFAOYSA-N 494.595 5.938 0 40 JKAB Nc1ccc(F)c(NC(=O)c2ccc(-c3ccc(Br)cc3Br)o2)c1 226765376 SIJPBUVRKFIEFI-UHFFFAOYSA-N 454.093 5.445 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C(C)C)cc1 245093439 RNLMOWYDCJDYTQ-UHFFFAOYSA-N 460.603 5.827 0 40 JKAB O=C(c1cccc(Cc2ccccc2F)n1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257207830 BJMPKGFDLAOUSQ-NRFANRHFSA-N 473.523 5.549 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccccc2Cl)cc1 260947478 VYNIOKBYFHKGHP-OAQYLSRUSA-N 485.049 5.646 0 40 JKAB CCCc1s/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(CC)c1-c1ccc(Cl)cc1 408561905 LMIAHOJMBSJIAB-LCUIJRPUSA-N 475.010 5.609 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 408589969 IKSXJNWFWMLFNO-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408592299 LACFHVDSMRDQTL-OAQYLSRUSA-N 496.938 5.196 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)o1 408609012 NJKNNPBQCVECMQ-OAQYLSRUSA-N 472.488 5.459 0 40 JKAB Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1NC(=O)c1ccccc1 408611479 WIWLCBUSTWPSAM-UHFFFAOYSA-N 470.594 5.638 0 40 JKAB CCCCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)C2)cc1 408622262 MZYUUCSHQCUZSO-LJQANCHMSA-N 479.042 5.121 0 40 JKAB CCc1nc(S/C(=C\c2ccc(OCc3ccccc3F)c(Br)c2)C(=O)O)n[nH]1 408633549 ZZCBPPWHMYQDOY-YVLHZVERSA-N 478.343 5.066 0 40 JKAB CCOc1ccc(Cl)cc1/C=C(\Sc1nnc(-c2cc(Cl)ccc2OC)o1)C(=O)O 408633759 PAJNZPYGACNHMJ-MFOYZWKCSA-N 467.330 5.669 0 40 JKAB CCn1c(S/C(=C\c2cc(C(C)C)c(OC)cc2C)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408634033 REBFWTIUGUZXPB-QRVIBDJDSA-N 497.617 5.640 0 40 JKAB O=C(O)/C(=C/c1ccc(OCc2ccccc2Cl)cc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408634997 WGGZZJHEXBDEHI-BKUYFWCQSA-N 498.391 6.575 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc(Cl)c3C)cc2)c1 408670362 ZOCURQQIJSQCKQ-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 408676570 ATFQRNZPFOOPII-UHFFFAOYSA-N 459.716 5.500 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408681323 HSPJZJVQKVNRNN-WMZOPIPTSA-N 477.775 5.546 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1C(C)C 408696013 YZAMZGNTPQNXOE-UHFFFAOYSA-N 488.631 5.037 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2cccc(Cl)c2)c1C 408697356 GOUFCHMJSVGRKD-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB COc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703200 DZFGJTUCPFPBIB-XMMPIXPASA-N 452.963 5.375 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408705103 YDHHNCANNVUSOG-RUZDIDTESA-N 482.989 5.384 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 408705722 LZUZIVVGELVPHR-UHFFFAOYSA-N 462.921 5.161 0 40 JKAB CC12c3ccccc3C(C)(c3ccccc31)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 408722708 DVOISAFURZYUNI-URFUVCHWSA-N 458.355 5.194 0 40 JKAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(F)cc1 408775251 FRSLDIDXRZANMX-ZGOFBEGVSA-N 478.589 5.965 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4F)c(OC)c3)S2)cc1 408779380 VWLKTESNBZLVPG-SCRHHBKZSA-N 499.007 6.229 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCc2cccc3ccccc23)=N1 408989080 JSVRYHTYNOPBPN-MHZLTWQESA-N 463.606 6.686 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C(=O)O2)cc1 409002800 ATGNNUFVKNQOOC-ULJHMMPZSA-N 457.526 5.798 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2c(F)cccc2Cl)cc1 409007238 VWFYMCHHEPPLOS-UHFFFAOYSA-N 474.985 5.234 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1cccc(Cl)c1 409020731 SOCVYGJPHKAZMQ-UHFFFAOYSA-N 497.831 5.519 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2cccc(F)c2)c(Cl)c1 409034952 OMLYNXDAYWXOOU-STZFKDTASA-N 452.938 5.663 0 40 JKAB CCc1ccc(C2=NN(C(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)[C@@](O)(C(F)(F)F)C2)cc1 409098311 KWZZMFBQBCAOBZ-YUNKPMOVSA-N 475.294 5.211 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nnc2-c2ccccc2)cc1C 409101671 XCYVGMZJVRPHDL-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(Cc3ccc(Br)cc3)c3c(CC)cccc23)C1=O 409137185 VPHCRDRDPRTFDG-BKUYFWCQSA-N 483.431 6.461 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1F 409172773 IOTLDCHLTLYLOC-UDWIEESQSA-N 452.869 5.164 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cccc(Cl)c2)cc1 409178794 NLAFSCDWXVUGSD-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB C[C@@H](OC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1)C(=O)c1cccc(Cl)c1 409197774 OQVKENGPJARDAJ-CQSZACIVSA-N 486.749 5.783 0 40 JKAB O=C(CC[C@H](O)c1ccccc1)Nc1nc(-c2ccccc2)c(-c2ccc(-c3ccccc3)cc2)s1 409198661 CQYBFSQTVWNBBN-MHZLTWQESA-N 490.628 7.596 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)C1=O 409230554 FKVNLULISTYQDE-WOJGMQOQSA-N 452.359 6.027 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Cl)c1O[C@@H](C)CC 409250028 PIZYROMISUZQBF-REIAIGDLSA-N 499.995 5.010 0 40 JKAB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)cc1Cl 409345046 KEESEJQOXMUFKA-UHFFFAOYSA-N 476.216 5.902 0 40 JKAB CCN1CCCCCN(C(=O)CCC2CCCCC2)[C@@H](CC(C)C)COc2ccccc2C1=O 643583465 VGQLQONNEBQCFC-VWLOTQADSA-N 470.698 6.315 0 40 JKAB CCCn1ccc(C(=O)N2CCCCCCN(CC)C(=O)c3ccccc3OC[C@@H]2CC(C)C)n1 643584659 SMMONMZAONDFCX-QHCPKHFHSA-N 482.669 5.265 0 40 JKAB CC(C)(C)P(c1ccccc1[C@@H](N[S@](=O)C(C)(C)C)c1ccc2ccccc2c1)C(C)(C)C 1857795213 VMIJVPQONBLCFF-OOOSNSGVSA-N 481.686 7.685 0 40 JKAB Cc1nc(CC(=O)N2CCOCCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C2)cs1 2037884792 CNKIYWUGXFACEX-UHFFFAOYSA-N 499.636 5.085 0 40 JKAB CCOc1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1 645512 TWKAHLQGHMRSCJ-VWLOTQADSA-N 481.556 5.280 0 40 JKAB CCOC(=O)c1oc2cc(OCc3cccc(OC)c3)ccc2c(=O)c1-c1ccc(OC)cc1 728011 ZWGKIGSFOJNTOQ-UHFFFAOYSA-N 460.482 5.233 0 40 JKAB biogenic Cc1ccccc1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(c1ccccc1)c1ccccc1 831407 OOJSNTSDEGVPTQ-GDLZYMKVSA-N 487.603 5.974 0 40 JKAB biogenic CCOC(=O)c1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2-c2ccccc2)c1 907331 RVKICICDUOYZJU-UHFFFAOYSA-N 464.591 5.223 0 40 JKAB COc1ccccc1NC(=S)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 1224984 SQMCHHTZHYMYEK-UHFFFAOYSA-N 481.618 5.086 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1ccc(OC)cc1 1340141 DIJJVDZDEQVFMZ-UHFFFAOYSA-N 465.604 5.017 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)N1c1ccc(Cl)cc1 1387967 YLFKLMIUELJBKP-QHCPKHFHSA-N 488.918 5.838 0 40 JKAB Cc1ccc(S(=O)(=O)n2ccc(-c3cccc(OCc4c(F)cccc4Cl)c3)n2)cc1 1390015 MOFDWVSKMBRVMB-UHFFFAOYSA-N 456.926 5.467 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccccc4)ccc3c2=O)cc1 1772206 JUKHHXNXJMBOHC-UHFFFAOYSA-N 456.372 5.832 0 40 JKAB biogenic Cc1ccc(/C=C2\CCCC3=C2N=C2SC=C(c4ccc(C)cc4)N2[C@H]3c2ccc(C)cc2)cc1 1841207 YZZGODANIMLAAS-MXVRANJGSA-N 474.673 8.592 0 40 JKAB COc1ccc(-c2cc(C(=O)Oc3ccc(-c4cnc5ccccc5n4)cc3)c3ccccc3n2)cc1 1867363 FTGNZCRVHPZNAZ-UHFFFAOYSA-N 483.527 6.740 0 40 JKAB CCCCC[C@H](C)NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12 2108133 RYNDDCOTNXNQCG-SFHVURJKSA-N 481.478 7.660 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1C1CCCCCCC1 2120048 LXPZHKHJDSLDNW-SXOMAYOGSA-N 469.629 5.550 0 40 JKAB biogenic COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1OC 2223454 OYQFBIFFFOEWJZ-UHFFFAOYSA-N 469.291 5.232 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(F)cc4)Oc4ccc(Cl)cc43)[C@H](c3ccc(C)cc3)N2N1 2256852 UMOVCSXIKXGVQR-ZEQRLZLVSA-N 490.991 6.282 0 40 JKAB Clc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(Sc3nc4ccccc4s3)n2)cc1 2280842 CTHWLNGSSCMVSI-UHFFFAOYSA-N 497.436 7.427 0 40 JKAB CCCOc1cccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)c1 2308359 ZQNCVEPLEIMLGD-YVLHZVERSA-N 467.690 5.078 0 40 JKAB O=C(c1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)cc1)N(Cc1ccccc1)c1ccccn1 2309465 YUGMKSFUAQWVJH-UHFFFAOYSA-N 498.586 6.171 0 40 JKAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3 2366816 IOHQALIQYQRYLV-JOCHJYFZSA-N 477.557 5.371 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)c1 2403496 BBNWJTRPVFSORD-UHFFFAOYSA-N 465.600 5.017 0 40 JKAB COc1ccccc1Oc1coc2cc(OCc3ccc(Br)cc3)ccc2c1=O 2425475 GRIYZUNQXWHQTF-UHFFFAOYSA-N 453.288 5.935 0 40 JKAB biogenic CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(C)cc2)cc1 2435047 FZNBVTYVINOZQK-LJQANCHMSA-N 457.603 5.882 0 40 JKAB CCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1 2435840 NVSAYFNIHOFNHT-UHFFFAOYSA-N 490.585 5.358 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)N(C)C(c3ccccc3)c3ccccc3)cccc2c1=O 2640498 DPNWTVNQJMIPJQ-UHFFFAOYSA-N 459.545 6.630 0 40 JKAB Cc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(F)c(Cl)c3)c1C2 2713131 KRNGKBTYEPPTET-UHFFFAOYSA-N 491.975 6.672 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)NCc2ccccc2)cc1 2717588 NOGMSZFGDIVDDR-RUZDIDTESA-N 476.642 5.319 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2cc3ccccc3oc2=O)cc1 2721175 ORRZMGJBHGNUFT-UHFFFAOYSA-N 470.550 5.472 0 40 JKAB Cc1nn(CCCn2c(SCc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1Cl 2740972 AYHBMLBSYSNXQI-UHFFFAOYSA-N 459.402 5.591 0 40 JKAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(Cl)cc2)cc1 3006609 KLJQHLQVCFUHRQ-QHCPKHFHSA-N 467.949 5.184 0 40 JKAB O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1cc(-c2cccs2)nc2ccccc12 3177884 BLKMOLUJNIAFML-UHFFFAOYSA-N 488.446 7.707 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)n2)cc1C 3179714 UJZLRKYLBQOLAI-UHFFFAOYSA-N 457.580 6.656 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[P@](=O)(N1CCCCC1)/C(=C1\N(C)c3ccccc3C1(C)C)C=N2 3206751 VLBBUHQOYMGWMF-ZAEGDUQFSA-N 485.572 5.925 0 40 JKAB COc1ccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2C2CCCCC2)cc1OC 3282784 CVPWKBBVUKCTSC-UHFFFAOYSA-N 492.670 6.883 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(OC(F)F)cc3)nnc2-c2cccc(OC)c2)cc1 3292989 DSZHUCWFEVUNRA-UHFFFAOYSA-N 497.523 5.528 0 40 JKAB COC(=O)c1ccc(COc2ccc(/C=C3/N=C(c4ccc(C(C)(C)C)cc4)OC3=O)cc2OC)cc1 3315390 NRDQBTYJBIFYQT-LFVJCYFKSA-N 499.563 5.703 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN[C@H](C)c3ccccc3)cc12 3655849 MUURBTVDBPJICR-PXDATVDWSA-N 486.612 5.515 0 40 JKAB CCN1CCC[C@H](Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc3ccc(Cl)cc23)C1 5106014 PQFAFWJBAOARNU-INIZCTEOSA-N 450.801 6.230 0 40 JKAB COC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OC)C1c1ccc(Cl)cc1Cl 6077243 YGRWCSUHGCYACE-UHFFFAOYSA-N 489.399 5.557 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1nc(-c2ccccc2)cs1 6474510 NXACCYGMYWGSQQ-UHFFFAOYSA-N 459.556 5.382 0 40 JKAB CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCc1ccc(F)cc1 8425985 AODIKEVFBMXEGK-QFEZKATASA-N 474.557 5.191 0 40 JKAB O=C(c1ccc(Br)cc1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 8431572 MOHXOZGGMPXPHZ-XQEAGORVSA-N 471.398 6.886 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@H]12 8452419 HKRQPUCSUHNIGE-LCAOSWTRSA-N 489.615 6.409 0 40 JKAB O=C1CSC2=NC(c3ccccc3)=C[C@@H](c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)N12 8453245 WNRDGKRDGZFPSA-DEOSSOPVSA-N 482.996 6.220 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC 8682511 BRVRWKUUQOQGHO-QHCPKHFHSA-N 476.492 5.841 0 40 JKAB COc1ccc2nc(Sc3ccc(Cl)cc3)c(/C=C3\N=C(c4ccccc4)OC3=O)cc2c1 8817774 GHLKTBLRDLXVJZ-HAHDFKILSA-N 472.953 6.393 0 40 JKAB CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc3c4c(cccc14)C(=O)N3C)c1ccccc12 8870451 IRBXERAPPCCBOL-UHFFFAOYSA-N 484.533 5.641 0 40 JKAB COc1ccc(Cl)cc1NC(=O)/C=C/c1cc(Br)cc(Br)c1OC 8906403 YHAQEOVVGQXCEE-ZZXKWVIFSA-N 475.564 5.534 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1C[C@H](c1ccco1)N1CCCC1 8917520 WSSIJEFYACYBJC-HYBUGGRVSA-N 474.944 5.422 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 8965744 PHZXSVCOYUJDAA-DLBZAZTESA-N 476.005 5.441 0 40 JKAB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCSc1ccccc1 8984111 NCPHTEVOXFQXLD-UHFFFAOYSA-N 478.639 6.100 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(-c3ccc(C)c(C)c3)o2)cs1)c1ccccc1F 8985416 UCRSZPOXLSYBCD-UHFFFAOYSA-N 454.552 5.926 0 40 JKAB CCCCOc1cccc(NC(=O)c2sc3nc4c(c(-c5ccc(C)o5)c3c2N)CCCC4)c1 9057567 YEPDCKBHJMKHKX-UHFFFAOYSA-N 475.614 6.757 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2Cl)C1=O 9233538 FXEYZRCKPRRXPQ-LPYMAVHISA-N 472.393 7.172 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 9280846 JNDGZSHAQLSYOU-UHFFFAOYSA-N 454.338 6.972 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(COc5ccc(C)cc5)nc4c32)cc1OC 9281208 ILIVBABNOYKMSY-RUZDIDTESA-N 496.523 5.020 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9295371 BMPOQFYZKXMUDR-GOTSBHOMSA-N 492.004 5.217 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c(Br)c(Br)c1O 9296628 PWNLFRGOADPGDZ-XYOKQWHBSA-N 485.153 5.167 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(C)cc2)cc1 9307393 KOLJTDOVQZMUGU-IBGZPJMESA-N 491.060 7.140 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccccc2Cl)cc1 9308999 NJAZRQSFEYTRBH-UHFFFAOYSA-N 499.423 6.371 0 40 JKAB Cc1cc(C)cc(-n2nc3c(c2NC(=O)c2ccc(C(=O)c4ccccc4)cc2)CSC3)c1 9347263 FMBZNWSZDCOUAT-UHFFFAOYSA-N 453.567 5.719 0 40 JKAB Cc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccccc2Br)c(C)c1 9459145 NIEFSHJTOJNQQK-UHFFFAOYSA-N 475.386 6.063 0 40 JKAB C[C@@H](CCc1ccc(O)cc1)NC(=O)[C@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9514477 QIWGOKXFXGDQPQ-IRXDYDNUSA-N 493.654 5.116 0 40 JKAB Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 9570818 TXJMVXKFMPCKAJ-SFHVURJKSA-N 463.006 5.939 0 40 JKAB COc1cccc(C(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)c1 9578244 JYZVGPBOJSWXQE-UHFFFAOYSA-N 451.548 5.698 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)s1)NCc1ccc(F)cc1 9600029 QHXVGPTUXVTWMR-UHFFFAOYSA-N 478.574 5.005 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1ccc(N2CCCC2)cc1 9713826 XKZJEZKAJJSYKM-UHFFFAOYSA-N 458.591 5.092 0 40 JKAB COc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(Br)s3)nc12 9829702 KFPVZIICDVTHRW-UHFFFAOYSA-N 460.378 5.371 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(CNC(C)=O)cc4)cs3)[C@@H](c3ccco3)C2)cc1 9950101 NRFXDPWKZWMRCL-XMMPIXPASA-N 472.570 5.404 0 40 JKAB COc1ccc(-c2nc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)cs2)cc1OC 10109555 ZMGGXCWLQHLKKO-KRWDZBQOSA-N 451.573 5.414 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1 10112023 AOFPKWJOQPBROP-IBGZPJMESA-N 450.604 5.584 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)Nc1ccccc1I 11326579 APXJDRBIOLBBCT-UHFFFAOYSA-N 487.124 5.824 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(OCc3ccccc3)c2)no1 11614450 HPSDFCYROFHZSZ-VWLOTQADSA-N 482.467 5.557 0 40 JKAB CN(C)CCCN(C(=O)c1cccc(Br)c1)c1nc2ccc(Cl)cc2s1 12140932 PFTOOPXTALUOJM-UHFFFAOYSA-N 452.805 5.311 0 40 JKAB O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)c1ccc2c(c1)CCCC2 12376618 FZZZZJPMVDETRE-UHFFFAOYSA-N 480.555 6.957 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@H](c2cccc(OC)c2)N(c2ccc(OCC)cc2)C3=O)cc1 12411960 MYNLPLHXYOVARK-MHZLTWQESA-N 469.541 5.633 0 40 JKAB CN(C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2)c1ccc(OC(F)(F)F)cc1 12469523 ZQEUIAUWNOKRCE-XJKSGUPXSA-N 474.361 5.312 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cc2ccccc2o/c1=N\c1ccccc1 12481769 NOPSABSUGUBRFJ-YCNYHXFESA-N 456.505 6.461 0 40 JKAB Cc1nc(NC(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)sc1-c1nccn1C(F)F 12549542 XKDJSILQZHMLRV-UHFFFAOYSA-N 498.342 6.243 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 12562556 DFMJTCTVWLWANG-UHFFFAOYSA-N 478.536 5.205 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C(C)C)cc1 12791034 RHFFSGZWEMCIOR-UHFFFAOYSA-N 457.983 5.344 0 40 JKAB O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2nnc(-c3ccco3)n2C2CCCCC2)C1=O 12935386 IVAJFPGCUWTETO-OAQYLSRUSA-N 482.581 5.496 0 40 JKAB COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)c(Cl)c2)cc1 13095822 WLHQTPTZAOCJIY-UHFFFAOYSA-N 471.365 5.771 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(-c2ccccc2Br)n[nH]1 13112756 NRSWWNRZDKYKIE-JTQLQIEISA-N 467.776 5.016 0 40 JKAB COCc1nn2c3c(cnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@H](/C=C/c1ccccc1)C3 13638469 WVMHAMNBYFEVMA-JBVUFVISSA-N 469.541 5.018 0 40 JKAB COc1ccc([C@@H](NCC[C@H](c2ccc(F)cc2)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 13774453 RKZLOOJIGRCSPB-AVPJRLCVSA-N 479.592 6.320 0 40 JKAB CCOc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1 13936338 RDZUPWSWAQFKHW-UHFFFAOYSA-N 469.632 5.620 0 40 JKAB Cc1c(-c2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)c(Cl)c1 13960779 ISNKBAZZXBFGNA-UHFFFAOYSA-N 482.625 8.782 0 40 JKAB O=c1/c(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)sc2nc3ccccc3n12 14011304 UVUSQMHYVKUYEM-FMCGGJTJSA-N 476.388 5.767 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 14277662 IEFMGKBVTCRGTE-UHFFFAOYSA-N 499.806 8.436 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(OCC(C)C)cc4)cc3n2)cc1 14278627 GVEGQTUQENJSMH-UHFFFAOYSA-N 477.008 6.704 0 40 JKAB CCOc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)cc(Br)c1O 15016740 RUIRUFQHFFBDGE-VGOFRKELSA-N 471.376 5.857 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccccc2)cc1Cl 15912279 FMQFSASYERTOBO-CALCHBBNSA-N 471.026 5.478 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CC[C@]4(O)CCCC[C@H]4[C@@H]3CCCC)ccc12 15955783 HQHYUDWSTNBWEV-NDIVSWGXSA-N 483.649 5.535 0 40 JKAB biogenic Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1 16284532 HOBYOEGZHKKIEL-UHFFFAOYSA-N 479.609 6.132 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)c(Cl)c1 16840664 BMQXJGYFYQULLT-UHFFFAOYSA-N 458.974 6.242 0 40 JKAB Cc1cc(C)cc(-n2c(SCc3ccc(Cl)c(Cl)c3)nc3c([nH]c4ccccc43)c2=O)c1 17011005 SJTLWOLIHDZXDH-UHFFFAOYSA-N 480.420 7.083 0 40 JKAB CCN(CC)CC[C@@H](CNc1c(C)cnc2cc(Cl)ccc12)c1ccc(Cl)c(Cl)c1 17146727 HMWGASGKQAVXQS-SFHVURJKSA-N 464.868 7.431 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 18045156 OYNYQCXLYJQWRP-JQBYJRRVSA-N 453.847 5.755 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 20024545 DMKBGMBJDZFOEI-UHFFFAOYSA-N 494.457 5.080 0 40 JKAB COc1ccc(/C=C2/NC(=S)N(c3ccccc3)C2=O)cc1CSc1nc2ccccc2s1 20258672 HGUQCINILXPLOB-XSFVSMFZSA-N 489.647 5.859 0 40 JKAB CC(C)OC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1 20759871 SAJPKFDZXGFENH-UHFFFAOYSA-N 466.346 5.339 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccccc5C)CC4)ncnc32)c1 21796720 MSEHQVBFTXJPLK-UHFFFAOYSA-N 487.607 5.667 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1c(C)cc(C)cc1C 21935887 YVBGPAZNIASCJU-NHCUHLMSSA-N 462.619 5.377 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2ccc(C)cc2)cc1 22345285 CEBDIVZYSXVEQD-NRFANRHFSA-N 482.671 5.406 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 22430091 CTIIYXVIPYBDNB-GDLZYMKVSA-N 484.621 5.405 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2s1 22706977 GAFFAUYXIMYEJA-UHFFFAOYSA-N 470.664 5.454 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1cc(Cl)ccc1Cl 22751172 OZPHXOBAKFNTET-UHFFFAOYSA-N 492.840 7.050 0 40 JKAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(Cc2ncc(-c3ccc(Cl)cc3)o2)C1=O 23175028 YQJURJNEYKUAIN-FQEVSTJZSA-N 450.709 5.269 0 40 JKAB O=C(NCCCn1ccc2ccccc21)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23989552 TVIBIVXJYIRGPJ-UHFFFAOYSA-N 464.919 5.131 0 40 JKAB O=C(CN(Cc1ccc2c(c1)OCO2)C1CCCC1)Nc1ccc(Cl)cc1C(F)(F)F 24842871 IYOVJGMZCWFZOC-UHFFFAOYSA-N 454.876 5.471 0 40 JKAB C[C@@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)C12CC3CC(CC(C3)C1)C2 25423167 CKEFGUPIOKNMHX-IHAPDJFTSA-N 466.695 5.419 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)N1CCCC1 26114826 GZEKFXKVIFHFDZ-UHFFFAOYSA-N 478.945 5.118 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc(C)cc3C)cc2)S(C)(=O)=O)c1 30757534 CLQYLLWFXXXOPL-NRFANRHFSA-N 450.604 5.069 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c2ccccc2)cc1 30758232 JLZBPHUBWPEDQG-RUZDIDTESA-N 476.623 5.401 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccccc1 30850504 RGGWNSJFPZTBMW-LEAFIULHSA-N 458.627 5.978 0 40 JKAB COc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1 32115305 QKQMFWYZDLDIAR-UHFFFAOYSA-N 459.527 5.129 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CSc3nc4ccccc4c4nc(C)nn34)cs2)cc1 32871533 OINMBPNHHSUFKR-UHFFFAOYSA-N 474.615 5.582 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3s2)cc1 33018319 RZPFLEWBMSPRES-UHFFFAOYSA-N 483.018 6.633 0 40 JKAB CCOc1cc(/C=C2/SC(=N)NC2=O)cc(Br)c1OCc1ccccc1Cl 33293506 YCMFUIGFWVMHJN-CXUHLZMHSA-N 467.772 5.219 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@]23C)C1(C)C 34300429 DPJNHLGIKPTUJC-ZLCFVSOESA-N 470.782 8.820 0 40 JKAB biogenic Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 34695884 IDHSWRAXURQYND-YWEHKCAJSA-N 451.545 5.797 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)c1 34967113 GEQSSJSDYNKQBB-CYBMUJFWSA-N 461.381 6.011 0 40 JKAB O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1 35623381 RZNDDTFZRXINGE-XIEYBQDHSA-N 490.028 5.712 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccccc2O)c(C)c1 38172280 OSDCUNKPAZVAKL-UHFFFAOYSA-N 479.005 5.949 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cc4ccccc4nc3Cl)C2)cc1 40158759 ZKSUUGZHOJJSQT-DEOSSOPVSA-N 461.974 5.737 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(NC[C@@H](c4cccs4)N4CCOCC4)ncnc32)c1 41098033 YWVUAXVCVMNBFF-VWLOTQADSA-N 495.652 5.943 0 40 JKAB CCc1ccc(NC(=O)CCNC(=O)c2nc(SCc3cccc(C)c3)ncc2Cl)cc1 41155480 BCJWNMCQKNXWML-UHFFFAOYSA-N 469.010 5.052 0 40 JKAB CC(=O)Nc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3cc(C)cc(C)c3)cc(=O)oc2c1 49573897 GPTWZQFTLNBNQN-UHFFFAOYSA-N 497.576 5.360 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)cc1C)c1cccc(C)c1 57488452 OPYBMBILONCIOQ-UHFFFAOYSA-N 463.628 5.518 0 40 JKAB COc1ccc([C@@H](C)NC(=O)C2CCN(c3ncccc3-c3nc(-c4ccc(C)cc4)no3)CC2)cc1 71326341 WHGMJKTZQVWYPR-HXUWFJFHSA-N 497.599 5.209 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1)c1cccc(I)c1 72229863 QCOHYUQHZHJDEY-IBGZPJMESA-N 463.702 5.279 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)NCc2ccc(F)c(Cl)c2)nc2ccsc2c1=O 72328290 ORNJJFDBDUHNMS-UHFFFAOYSA-N 491.972 5.096 0 40 JKAB CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2NC(=O)OC(C)(C)C)cc1 94992637 KSUHMMKFIMSTQD-UHFFFAOYSA-N 451.548 5.973 0 40 JKAB O=C(CSc1nc2ccccc2[nH]1)Nc1nnc(SCc2cccc3ccccc23)s1 98087219 KDAODIZOVRMQIK-UHFFFAOYSA-N 463.613 5.591 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(O)=C2[C@H]1c1ccc(C)cc1 100426732 IPCAEQRCTCFXDU-ONOMSOESSA-N 471.000 7.609 0 40 JKAB CCCCCCOc1ccc(NC(=O)c2c(O)c3ccccc3n(CCCCC)c2=O)cc1 100702649 ZCTSPCINJSAAOA-UHFFFAOYSA-N 450.579 6.109 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N[C@H](C)c4ccccc4)c(Cl)c3N2)cc1 101192684 SNHDYHLIIMHQCQ-JEBQAFNWSA-N 478.902 5.696 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccc(C(C)(C)C)cc4)C3=C(O)C2)cc1 101398364 FDSOEHHKNOWKSR-FWUCURJTSA-N 494.635 7.563 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@H]4c4ccccc4)[C@H]3C2=O)c1 101464364 RBGSEQTVCUGZGY-JIKCRDEFSA-N 470.956 5.522 0 40 JKAB COc1ccc([C@H]2CC3=Nc4onc(C)c4[C@@H](c4ccc(OC)c(OC)c4OC)C3=C(O)C2)cc1 102732918 TZNHVILKXUDMCK-QMHKHESXSA-N 476.529 5.625 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(F)c(F)c3)[C@H]2C(=O)N1c1cccc2ccccc12 102766905 XFWGDLZHPZWKHE-SDHSZQHLSA-N 456.448 5.169 0 40 JKAB CCOc1ccc(C2=C[C@@H](c3cccc(OC)c3OC)n3c(nc4ccccc43)N2)cc1Cl 102799612 SXEOWOLTDCYYLO-QFIPXVFZSA-N 461.949 6.162 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@@H]4C)c(Cl)c3N2)cc1 103087688 OXIAARDTXJYHNH-RCBQFDQVSA-N 456.896 5.220 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl 106680511 VODVHUMSKYRKJW-OYKKKHCWSA-N 497.975 6.693 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1Cc1ccccc1F 106695694 JPZMTTWZSYPOAQ-QQXSKIMKSA-N 469.537 6.794 0 40 JKAB C[C@H](NC(=O)c1cccc(Cl)c1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 107784740 SRLFEQMAGVTXIB-GAJHUEQPSA-N 458.002 5.222 0 40 JKAB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)O)C2=O)cc1OC 110708548 JUPXVGRFEZPTBU-GBNHQUFPSA-N 465.637 5.497 0 40 JKAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O 205749167 WQMDFBXPFCPCGT-ONDHQXCVSA-N 493.366 5.705 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)Cc3c(Cl)cccc3Cl)c2)cc1 216344228 ZBHFYCWRPAEGEV-UHFFFAOYSA-N 491.440 6.485 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 222774541 LEFCXIKSLLKOII-RUZDIDTESA-N 483.439 5.539 0 40 JKAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc2c(c1)CCCC2 222945305 OLTGEOSMWQKGQD-GOSISDBHSA-N 475.054 5.275 0 40 JKAB COCc1nn2c(ncc3c(=O)n([C@@H]4CCC[C@@H](C)[C@@H]4C)ccc32)c1-c1ccc(Cl)cc1 223063225 YMBRWFYKKFJGLL-VWKPWSFCSA-N 450.970 5.508 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 223191504 CQFJEXXDGXWHDX-FQEVSTJZSA-N 453.435 5.419 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n(-c2cccc(Cl)c2)c1C 223297102 ZKVAJSAQELIMJE-GPUOULLFSA-N 481.065 5.602 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccco1 223356546 HBFMHNJSAFJQJN-FCHUYYIVSA-N 479.403 5.401 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223362220 PJDGPIVQHKOEMD-XMMPIXPASA-N 487.402 5.451 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1C 223367352 GFDPJPXVOXKRAE-UFHPHHKVSA-N 486.656 5.545 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1C 223435447 KACQLYFQXPTTES-HXUWFJFHSA-N 485.049 5.722 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 223568850 LYPMGHGUCWWCPT-HXUWFJFHSA-N 469.840 5.911 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3ccc4ccccc4c3)c(Cl)c2)cc1 223621077 NMSQWXIYFSNDRD-UHFFFAOYSA-N 495.000 5.411 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223869366 BZHQQHPZPWCZCI-INIZCTEOSA-N 497.463 5.842 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 223917415 CSYJNGHPXLXNHG-HNNXBMFYSA-N 487.880 6.073 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223950994 GHIGGAYNMYETBP-HNNXBMFYSA-N 471.812 5.359 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224223751 PVWYAIBWZCCCNT-SANMLTNESA-N 476.592 5.068 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3cccc4ccccc34)c2)cc1 224307542 YGBLDZMVLKHCRG-UHFFFAOYSA-N 483.564 6.637 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 224329585 MYPSQPKUPVQNSO-LOSJGSFVSA-N 493.463 6.919 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 224345418 QSMZZAOSVHZSIP-MRXNPFEDSA-N 469.840 5.769 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 224348799 HUPPAGTXZJRJLS-JWQCQUIFSA-N 469.566 5.779 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 224412864 CMUWHAJDGIPTRM-GOTSBHOMSA-N 484.383 6.965 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2cccc(OC(C)C)c2)cc1 224435524 RCMCBHOTWMTZBF-BWAHOGKJSA-N 478.614 5.064 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224451220 KLPFTVXGEFWPEU-AREMUKBSSA-N 460.593 5.231 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224694304 ROJKWEACLNUKSK-NDEPHWFRSA-N 491.075 6.442 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3nnc(NC(=O)c4ccc(C)cc4)s3)ccc21 224712103 COUWSFKJGVZVIJ-UHFFFAOYSA-N 491.598 5.027 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1 224810024 KOFCNLFIVLHVJQ-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)c1 224832673 SZQCQEDGWGZNRK-FTJBHMTQSA-N 486.597 5.075 0 40 JKAB CCCCc1ccc(N(Cc2ccc(C(=O)Nc3cccc(COC)c3)cc2)S(C)(=O)=O)cc1 224885575 AZGYLIRICSEPEO-UHFFFAOYSA-N 480.630 5.394 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 224904789 HQFMJSUGFAAZKR-KRWDZBQOSA-N 479.473 5.952 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)NC(c3ccccc3)c3ccccc3)o2)c(OC)c1 224938411 BIXCJAQTEACTDX-UHFFFAOYSA-N 490.559 6.545 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225003443 MOWDRUXFIFMRMX-SFHVURJKSA-N 461.433 5.445 0 40 JKAB Cc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c(I)c1 225020103 UOZODGAPQPRDBF-UHFFFAOYSA-N 463.702 6.298 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225143948 MXNGUBDOXYKCLC-LJQANCHMSA-N 457.014 5.147 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cn2)cc1C 225151304 RVYPDHXSZPIUPM-SXOMAYOGSA-N 496.640 5.410 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 225225985 OANBWKPULBQXOE-OAQYLSRUSA-N 467.462 5.560 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 225246193 YDFDUZKAQXRRQX-QFIPXVFZSA-N 495.422 5.768 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225251327 GWSWNQGHAHMRCQ-PMERELPUSA-N 482.668 6.017 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 225300385 APZQZEGQVAQVIV-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB C[C@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4F)CCCCC3)cc2)C1 225545274 BBGASRXOAPFWPM-VXKWHMMOSA-N 452.614 6.023 0 40 JKAB O=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccc(Cl)cc2)CCCCC1 225551074 WXTRYWBLDNRHBF-UHFFFAOYSA-N 455.042 6.435 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225613486 UPNNWLBDCUKSGE-BTYIYWSLSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 225632966 ILTZZZZPNFJJCZ-YADARESESA-N 459.030 5.564 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c2ccccc2O1 225669698 WJZLWJWMNSMSAM-DEOSSOPVSA-N 484.662 5.228 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccc(OC4CCCC4)cc3)ccc2n1Cc1ccccc1 225749344 BKOKWZNVZMAYHV-UHFFFAOYSA-N 480.611 5.234 0 40 JKAB O=C(Nc1ccccc1SCc1ccc(Cl)cc1)c1cccc(OCc2ccccc2Cl)c1 225779244 JQBJJICCSIYMEZ-UHFFFAOYSA-N 494.443 8.117 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225934929 RQVKEFOZABIMLC-KDURUIRLSA-N 487.117 5.479 0 40 JKAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1ccc(Br)cc1 240178561 ZABGJEAWHIGVOE-UHFFFAOYSA-N 495.402 5.220 0 40 JKAB CCN(CC)CCC[C@@H](C)NC(=O)[C@]1(Cc2cccc(-c3ccccc3OC)c2)CCCO1 257224526 FCDYLUKSDFMZAY-SKCUWOTOSA-N 452.639 5.081 0 40 JKAB Cc1ncsc1-c1ccc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccccc3Cl)o2)cn1 257276042 NSDJTXYECRKTGA-OAQYLSRUSA-N 464.978 5.723 0 40 JKAB CO[C@@H]1C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@]12O 257348976 KKZZRXPTKPNXLC-YKTFWRQGSA-N 476.742 6.779 0 40 JKAB COc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 260720630 STBCPDGBJZHHET-SFHVURJKSA-N 471.646 5.049 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)COc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c1 260767923 QXBGAHSSDXWUKH-HSZRJFAPSA-N 494.657 5.084 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCC(C)CC4)C3=O)cc2)cc1 408531358 MVKACOJLKABNJE-JCMHNJIXSA-N 466.628 5.441 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCCC[C@H]3C)nnc2-c2ccccc2O)c(C)c1 408545459 QULSOSIGSNFOAY-YLJYHZDGSA-N 450.608 5.044 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c(C)c1 408546117 QUDHNUKOOIUAPP-UHFFFAOYSA-N 456.995 5.935 0 40 JKAB Fc1ccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1Cl 408610716 RRUAESUIPAHDCM-UHFFFAOYSA-N 489.599 7.740 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(Cl)cc3)n2)cc1 408697631 IUILJTQORSYOQS-UHFFFAOYSA-N 481.781 6.165 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3Cl)cc2)c(C)c1 408925131 JXKSDRVWHBXOHQ-UHFFFAOYSA-N 475.035 5.630 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1 409156857 UADQIOZAMYLJHC-GEYIUBJWSA-N 456.589 5.261 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O 409180821 VWWYICKNCHTLHK-UHFFFAOYSA-N 451.453 5.573 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3cccc(C)c3C)cc2Br)c1 409254168 DKWNCHFSVYHBHP-UHFFFAOYSA-N 453.380 6.004 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)cc2)n1C 409338853 PMTNHRXAOQCYRT-LLVKDONJSA-N 455.798 5.559 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 409365226 ZEKWOUUDHPWIOA-UHFFFAOYSA-N 450.992 5.255 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)O)CCc4ccccc4)ccc3O2)cc1 585264686 UHUWYEFVRLSJIB-WJOKGBTCSA-N 485.624 5.906 0 40 JKAB CC(C)N1CCOCCOc2ccc(C(=O)N(C)CCc3ccccc3)cc2Cc2cccc(c2)C1 643579640 GBXUETUMJYXFDF-UHFFFAOYSA-N 486.656 5.212 0 40 JKAB O=C1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2C(=O)N1C1CCN(Cc2ccccc2)CC1 670417862 ZCCNQFJGHNUPHP-UHFFFAOYSA-N 454.614 5.415 0 40 JKAB CC(C)(C)OC(=O)N1C[C@H]2[C@@H](Cc3cccc(-c4cnc5ccc(Cl)cn45)n3)CC[C@H]2C1 2037845822 LLBVZYAAICGEPB-UWVAXJGDSA-N 452.986 5.485 0 40 JKAB C[C@@]1(CCC(=O)O)Oc2cc(OCCc3ccc(Cl)cc3)ccc2[C@@H]2O[C@H](CCCN)CC[C@H]21 2037879346 QBORZMHBLFMWLM-XPHONNTDSA-N 488.024 5.553 0 40 JKAB COc1ccc2o/c(=N\c3sc4c(c3C(N)=O)CCCC4)c(C(=O)Nc3ccccc3F)cc2c1 685743 DUYQUBGHMMYACV-JVCXMKTPSA-N 491.544 5.104 0 40 JKAB CC1=NN(c2ccc(C)cc2C)C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 809204 RTDGYQKLIVXIPH-LFVJCYFKSA-N 474.586 5.131 0 40 JKAB O=C(c1ccccc1)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1 848174 PDUSMUQBMVEHNU-UHFFFAOYSA-N 473.374 5.022 0 40 JKAB CC[C@H]1CCCCN1C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865781 SXVVVGYHRLCGQG-OUCADQQQSA-N 491.377 5.772 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1 915287 DIYSGNCVGSHOTJ-UHFFFAOYSA-N 471.630 5.438 0 40 JKAB CC[C@H]1CCCCN1C(=O)CSc1nnc2c3c4c(sc3nc(C(C)C)n12)CCCC4 1376497 PBFORTVUWADSGL-HNNXBMFYSA-N 457.669 5.224 0 40 JKAB CCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc2c1 1770906 QZCVJHJVSCSNQA-MRXNPFEDSA-N 498.453 6.602 0 40 JKAB Cc1cccc(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)c1C 1791739 PZWYQBDOTQJCMR-INIZCTEOSA-N 490.909 6.634 0 40 JKAB CCCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@H](C)CC4 1856189 RGXUHDPRZIYCIJ-MRXNPFEDSA-N 452.649 5.892 0 40 JKAB CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 2094148 NZULIRHBGNXAAE-DEOSSOPVSA-N 485.536 5.769 0 40 JKAB biogenic Cc1ccccc1NC(=O)CSc1nnc(-c2cccc3ccccc23)n1-c1ccccc1 2095765 QSJJKHYQLFHQHO-UHFFFAOYSA-N 450.567 6.127 0 40 JKAB CC1CCN(C(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccc(Br)cc23)CC1 2108062 DNLYQUDLZFNOBU-UHFFFAOYSA-N 465.435 6.834 0 40 JKAB CCn1c2ccccc2c2cc(N3COc4ccc5c6c(c(=O)oc5c4C3)CCCC6)ccc21 2112660 FLBHWARQEKPYPS-UHFFFAOYSA-N 450.538 6.156 0 40 JKAB biogenic CCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3c2=O)cc1 2154873 DJFSKJHKZLJBKY-UHFFFAOYSA-N 488.448 5.100 0 40 JKAB biogenic O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCCC4)c1ccc(F)cc1 2235569 FHFKGSXVPVPDGS-UHFFFAOYSA-N 490.585 5.088 0 40 JKAB COC(=O)c1ccc(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 2256940 GTRXOIVEAGOKTC-AREMUKBSSA-N 473.465 6.935 0 40 JKAB CN(C)c1ccc(C(CC(=O)c2ccc3ccccc3c2)CC(=O)c2ccc3ccccc3c2)cc1 2258831 LHTSPGVPDCHVPB-UHFFFAOYSA-N 471.600 7.689 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)n(-c2ccccc2C)c2nc3ccccc3nc12 2277547 WCXMWLFEXCXQHU-UHFFFAOYSA-N 484.943 5.965 0 40 JKAB Cc1cc(C)c(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(Cl)c1 2346194 QJLUIILAQJDJIW-UHFFFAOYSA-N 483.395 6.083 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 2346302 UILKHHWXTZIEQL-QFIPXVFZSA-N 472.497 5.609 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nnc2-c2ccccn2)cc1 2364016 HINUKRHYXGLXOZ-UHFFFAOYSA-N 459.575 5.192 0 40 JKAB Cc1ccc(OCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(Cl)c1 2369024 HPRDJTGCNLEZKK-UHFFFAOYSA-N 453.369 6.538 0 40 JKAB CCCCCOC(=O)c1c(N)n(-c2ccc(C(=O)OCCC)cc2)c2nc3ccccc3nc12 2400364 BEMMVNAQSAFRCL-UHFFFAOYSA-N 460.534 5.070 0 40 JKAB C[C@H](c1ccccc1)n1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21 2419762 ZLAOZFHKVQCDAL-OAHLLOKOSA-N 462.962 5.262 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)cc1C 2427566 LAKSKLHXGMMMKX-UHFFFAOYSA-N 470.598 5.729 0 40 JKAB CCOC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1CSc1nc2ccccc2s1 2431808 VCATWHZJBIEXCN-UHFFFAOYSA-N 493.639 6.217 0 40 JKAB CCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2ccccc2C)cc1 2439295 ZFHUARLHSXJCCW-UHFFFAOYSA-N 488.613 5.593 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 2704193 BGLXKFVVXMANQI-HSZRJFAPSA-N 461.901 5.214 0 40 JKAB CCn1ncc([C@@H](C)NC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)c1C 2794038 AAOZXABAZZOIEP-SNVBAGLBSA-N 482.919 5.146 0 40 JKAB CCOC(=O)c1sc2nc(SCc3cccc(F)c3)n(Cc3ccco3)c(=O)c2c1C 3010556 AYKDJVYRRQCRKS-UHFFFAOYSA-N 458.536 5.016 0 40 JKAB C[C@@H]1C[C@@H](C)CN(Cn2c(=S)oc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc32)C1 3246235 ISTLVQVHJQJHOE-HUUCEWRRSA-N 466.028 5.353 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1 3332705 YCDGGPRWWNVALL-UHFFFAOYSA-N 468.025 5.413 0 40 JKAB CC(=O)Nc1ccc(S[C@@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)cc1 3348364 IQMLLVYACQAWCK-OAQYLSRUSA-N 478.923 6.789 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1ccc(OC(F)F)cc1 3360037 LJFPIWOJUDSWEO-UHFFFAOYSA-N 467.855 6.196 0 40 JKAB CCN1C(=O)/C(=C/c2cn(Cc3ccccc3F)c3ccc(Br)cc23)N=C1S 3641863 LPRDFOIUVRWWNE-NVMNQCDNSA-N 458.356 5.080 0 40 JKAB C[C@@]12CC[C@H]3c4cc(C=O)c(OCc5ccccc5)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OCc1ccccc1 8665533 OGJQIOIIMVVCNI-YQHSNZDMSA-N 480.648 7.520 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccccc2SCc2ccccc2)s1 8739578 AKKMIJOMCURCHX-UHFFFAOYSA-N 487.437 7.448 0 40 JKAB COc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2ccccc2-c2ccccc2)cc1OC 8824454 HJSPUPPOVCFUJF-UHFFFAOYSA-N 498.604 6.354 0 40 JKAB CCOc1ccc(Br)cc1[C@@H]1N=C(O)c2c(sc3c2CC[C@H](C(C)(C)CC)C3)N1 8919979 DFRGIFOHBULMOO-RNODOKPDSA-N 477.468 6.879 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)sc2c1CCCC2 8951741 XUQGFGLHPHXINQ-HXUWFJFHSA-N 461.539 5.120 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OCc4ccccc4)c3c2)ccc1Cl 8974146 ZTYWSUCXWIXSPB-UHFFFAOYSA-N 469.946 5.861 0 40 JKAB Cn1c(SC(=O)Cc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 8989901 CKABDSBDGBFAOK-UHFFFAOYSA-N 450.991 5.330 0 40 JKAB O=C(Nc1nnc(SCC(=O)n2c3c(c4ccccc42)CCCC3)s1)c1ccccc1Cl 9013140 ALUUGORALQXUSB-UHFFFAOYSA-N 483.018 5.710 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)c1C 9058067 FKDCFQFPTUDASI-HIFRSBDPSA-N 459.637 5.524 0 40 JKAB COc1cc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4)=NN23)ccc1OCc1ccccc1 9066579 YRYPIJVPNQFBLM-NEEKEDPPSA-N 492.575 6.525 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCC(=O)Nc2cccnc2)cc1 9095208 PTBYNICDLDEGIZ-PMERELPUSA-N 486.575 6.112 0 40 JKAB COc1ccccc1[C@@H]1CC(c2cccs2)=NN1c1nc(-c2ccccc2)c2cc(Cl)ccc2n1 9137410 AEAKHIZWDOVDBN-DEOSSOPVSA-N 497.023 7.376 0 40 JKAB Cc1cccc(-c2noc(CN(C(=O)COc3ccc(C(C)C)cc3Br)C(C)C)n2)c1 9227095 LMBOOOCUZMMDER-UHFFFAOYSA-N 486.410 5.747 0 40 JKAB CC(C)CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 9236601 RMPJQBLWUYZMFG-YDZHTSKRSA-N 496.426 6.874 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)cc1Cl 9238248 PEOZENRLLPXROZ-LEWJYISDSA-N 461.978 5.305 0 40 JKAB CCOc1cc(-c2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)o2)cc(OCC)c1OCC 9274825 ONVWIDLWEGKBEU-UHFFFAOYSA-N 453.539 5.483 0 40 JKAB Cc1nc(SCC(=O)NCC(=O)Nc2cccc(C)c2C)c2c(-c3cccs3)csc2n1 9283946 WFUDRHOFMTXUEY-UHFFFAOYSA-N 482.656 5.192 0 40 JKAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(CSc3nc(C)cs3)cc2)c(OC)c1 9389997 UBOXFRQEJAPAMD-OAQYLSRUSA-N 454.617 5.738 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3C)s2)n1 9431848 FASTXPKCLOHPGA-UHFFFAOYSA-N 452.030 5.337 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1-c1ccncc1 9471065 JKXLLDIOCFWPFY-UHFFFAOYSA-N 489.004 5.020 0 40 JKAB CCN(CC)c1cc(C)nc(Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)n1 9573407 LNWYWHZISOVYSF-UHFFFAOYSA-N 454.372 5.390 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccc(Cl)c(Cl)c1 9679592 KNZFWLCNUIEGKY-UHFFFAOYSA-N 452.124 7.361 0 40 JKAB O=C(Nc1sc2nc(=O)c(Cc3ccccc3)nn2c1-c1cccs1)c1ccc(Cl)cc1 9833268 VRXTWZUNYOVUKT-UHFFFAOYSA-N 478.986 5.376 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccc(F)cc3)nc1SCC(=O)Nc1ccccc1F)O2 9859729 RHIVIXFYMIXVOX-UHFFFAOYSA-N 475.520 6.158 0 40 JKAB Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1 10406206 AGTATFZSEIYERK-UHFFFAOYSA-N 477.849 5.489 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OCC(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)ccc12 11692230 VCEHJOAUQITRKB-UHFFFAOYSA-N 483.586 5.188 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1 12192826 MJBQTEXHCHEOMD-LMSSTIIKSA-N 494.978 7.110 0 40 JKAB Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)c2ccc3c(c2)OCCO3)cc1 12462170 DDWHWDMWDFRVAE-UHFFFAOYSA-N 476.985 6.247 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)Cc1ccsc1)c1ccc2c(c1)CCC2 12483097 PNHSFNOIYVVTSY-NDEPHWFRSA-N 472.654 6.003 0 40 JKAB Cc1ccc(C(=O)[C@H](Sc2nnc(CN3CCCC3=O)n2-c2ccccn2)c2ccc(C)cc2)cc1 12528093 DZMVAWCFCPEZBV-HHHXNRCGSA-N 497.624 5.118 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CSc4nnc(NC[C@@H]5CCCO5)s4)[nH]c(=O)c23)cc1 12568642 AVLJKXLTJVVHPL-HNNXBMFYSA-N 485.660 5.003 0 40 JKAB Cc1c(NC(=O)[C@@H](C)N[C@H](CCCc2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 12667809 HFKSPCKNAULQJS-AJTFRIOCSA-N 482.628 5.165 0 40 JKAB CCOc1cc(C(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)ccc1OCCOc1ccccc1 12762206 UEHRIZMLRDYINR-UHFFFAOYSA-N 485.584 5.906 0 40 JKAB O=C(N[C@@H](c1ccccc1)C1CC1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 12788486 JHWJISGMRNNOHQ-FQEVSTJZSA-N 491.432 5.193 0 40 JKAB O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)C1(c2ccc(Br)cc2)CCCC1 12857204 SYNSZSAHPJMVDS-UHFFFAOYSA-N 462.347 6.103 0 40 JKAB CCCCC[C@@H](CC)NC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12863593 ZBQKSUCEUYOEIE-XBBWARJSSA-N 486.616 5.497 0 40 JKAB biogenic CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13064883 LNNXXMFCKHQIAS-SANMLTNESA-N 470.621 5.076 0 40 JKAB COc1ccccc1-n1c(-c2cccs2)nn(CN(C)Cc2ccc(C(C)(C)C)cc2)c1=S 13073517 OXDGKIPDMUZNBG-UHFFFAOYSA-N 478.687 6.527 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)nnc1-c1cccs1 13141869 NXONFNDDPZYNAY-UHFFFAOYSA-N 487.075 6.562 0 40 JKAB COc1ccc(-c2nnc([C@H](C)Sc3nnc(-c4ccccc4Cl)n3C3CCCC3)o2)cc1 13164939 OAOKAMXOGGGBLI-HNNXBMFYSA-N 482.009 6.626 0 40 JKAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)Oc3cc(Cl)ccc3Cl)ccc2Cl)C1 13165143 QZOUWQGOHZQCLG-GFCCVEGCSA-N 462.782 5.287 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495775 HPFJUMAPFOCBKK-DEOSSOPVSA-N 490.677 5.852 0 40 JKAB CCOC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13498368 ZRWJLASRGITMCX-SANMLTNESA-N 490.625 5.301 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13500902 HETFMJFEHLGNQM-XMMPIXPASA-N 474.609 5.465 0 40 JKAB CC(=O)C(C(C)=O)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)[C@H]3CCCC[C@]31N=2 13510660 POEVUWKCELIZDE-MUIGKXGOSA-N 474.604 5.180 0 40 JKAB Cc1cccc(C(=O)N(CCc2ccc(Cl)cc2)Cc2cc3cc4c(cc3nc2Cl)OCO4)c1 13562020 BNDSYKDCHKYDMS-UHFFFAOYSA-N 493.390 6.464 0 40 JKAB CCCCOc1ccc(NC(=O)CSc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1 13579708 OAYRMOFGPRLKEY-DHIUTWEWSA-N 464.587 5.052 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c(C)c1 13678951 MHZHOKOYBRGRDG-QGZVFWFLSA-N 469.434 5.099 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1 13842428 VIVQMIOXTKMNNC-UHFFFAOYSA-N 465.406 5.555 0 40 JKAB COc1ccc(-c2nn(Cc3cccc(OC)c3)c(-c3ccc(OC)cc3)c2Br)cc1 13960488 OCYBYTWSPPOYTR-UHFFFAOYSA-N 479.374 6.054 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccc1 13961124 ROHKMKFOQUIWRL-UHFFFAOYSA-N 476.584 5.339 0 40 JKAB COc1ccc(C)cc1-n1c(SCC(=O)N(C)C2CCCCC2)nc2cc(Cl)ccc2c1=O 13987880 RNAQUJSMNFSSNP-UHFFFAOYSA-N 486.037 5.239 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc2c(c1)CCCC2 14069037 OYJNUACYXAAHEO-MRXNPFEDSA-N 450.583 5.267 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(OC)c(OC)c1 14083500 QJQFSFOPFLXBCL-UHFFFAOYSA-N 467.378 5.020 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cc(C(C)C)ccc2O)cc2ccccc2c1Br 14270000 OWRKUHAXVBGBIH-UHFFFAOYSA-N 473.392 5.567 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(OCc2ccccc2)cc1 14274136 AGFKVZYNAJJHKX-UHFFFAOYSA-N 480.549 5.596 0 40 JKAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 14274805 OSKXFYNKQJFKTK-UHFFFAOYSA-N 499.423 6.311 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2nc(-c3ccc4ccccc4c3)cs2)c(F)c1F 14274923 RRHHFZVIIWQFJB-UHFFFAOYSA-N 491.491 5.655 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2)c1Cl 14277431 KEMWEBQOFNQJHY-UHFFFAOYSA-N 476.747 6.484 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(-c2ccc(Br)cc2)o1 14278144 GWJAKEDUSWKZEC-UHFFFAOYSA-N 475.367 7.238 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(C)c1Cl 14399119 OWVJCKGAVILLAR-QFIPXVFZSA-N 463.021 5.658 0 40 JKAB O=C(Cc1csc(-c2ccccc2)n1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 14502121 ADLXVARIVZEVNI-UHFFFAOYSA-N 464.594 5.581 0 40 JKAB COc1cc([C@@H]2CC(c3ccc(Cl)c(Cl)c3)=NN2c2ccccc2)cc(OC)c1OC 15277088 RGCSDQLECSJSIW-NRFANRHFSA-N 457.357 6.375 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@H]2C(=O)c2ccccc2)cc1 15306252 WFAVJZATFYOORT-FNVCAUGXSA-N 477.354 5.778 0 40 JKAB Cc1ccc(-c2csc3nc(CS[C@@H](C)C(=O)NCc4ccccc4Cl)[nH]c(=O)c23)s1 15494945 KQTXYHOOFMBBQG-ZDUSSCGKSA-N 490.075 5.613 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3Cl)c2)c(OC)c1 15913424 QCZGBBLXNVWUMZ-JLHYYAGUSA-N 486.977 5.118 0 40 JKAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3s2)c(O)c1 16047948 CNRLPVFEWWWMCV-UHFFFAOYSA-N 472.975 5.125 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)nnc1-c1cccnc1 16072103 JPPZWTXGFWXUGS-SFHVURJKSA-N 455.587 5.246 0 40 JKAB COc1cc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(Cl)cc2)c(OC)cc1C 16268181 MZDSFFFYYHQGFQ-VWLOTQADSA-N 488.975 5.943 0 40 JKAB O=C(CSCCSCC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 16384896 GOLNWCKFIVPNIG-UHFFFAOYSA-N 468.254 6.832 0 40 JKAB Clc1ccc2nc(N3N=C(c4ccco4)C[C@@H]3c3ccccc3Cl)nc(-c3ccccc3)c2c1 16492465 VBNMYBMGFCPAPB-XMMPIXPASA-N 485.374 7.552 0 40 JKAB Clc1cccc(Cl)c1Cc1ncc(-c2nnnn2-c2ccccc2)c(-c2cccs2)n1 16523944 UVGVGVMQEFUULQ-UHFFFAOYSA-N 465.369 5.745 0 40 JKAB COc1cccc2cc(C(=O)Nc3ccccc3F)/c(=N/c3sc4c(c3C(N)=O)CCCC4)oc12 17130885 NVAHQSFMFBAMLV-JVCXMKTPSA-N 491.544 5.104 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC[C@H](c5ccccc5)C[C@@H]4C3=O)cc2)cc1 17988692 CZWLFBTUHJVFNG-RNXOBYDBSA-N 481.548 5.108 0 40 JKAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 18113323 SCDMWIVARPGQQM-VSKRKVRLSA-N 497.776 5.462 0 40 JKAB COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc(OC)c(OC)c2OC)cc1 19330106 CIXUUYQISVXTLF-UHFFFAOYSA-N 492.616 5.136 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1Cl 19818301 PHBDJWAMZLLSLG-LEWJYISDSA-N 474.388 5.505 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cc1 19946274 KQNFCLIXJSLSQF-UHFFFAOYSA-N 472.566 5.621 0 40 JKAB Cc1ccc(CN(C)C(=O)CSc2nnc(COc3ccccc3F)n2-c2ccccc2)c(C)c1 20076519 VGLVCEAYNHBADK-UHFFFAOYSA-N 490.604 5.353 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)ccc3o2)cc1OC 20412056 QKGQRHPTJSBZOC-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 20481271 SFBGYUIXFRBCKC-UHFFFAOYSA-N 495.453 5.939 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1cccc(-c2nn3cnnc3s2)c1 20528538 CFXWCXGVYKYAIS-RMKNXTFCSA-N 482.352 6.072 0 40 JKAB Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](c4ccccc4)C(=O)N23)c(Cl)c1 21052993 GWQLUXIDDKUBFX-QFIPXVFZSA-N 474.973 5.352 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1ccc(Br)cc1 21124004 DJZCUMDLVGHIQJ-GIDUJCDVSA-N 490.401 5.063 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(Cl)cc1 21937275 QGJLBRNTPVJQGF-FGZHOGPDSA-N 489.000 5.822 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 22274195 ZNCUFOHDVRYCPR-UHFFFAOYSA-N 468.884 5.193 0 40 JKAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 22514831 JJDQGYBOHMPHSN-HSZRJFAPSA-N 472.994 5.554 0 40 JKAB CCCN1CCN(Cn2nc(-c3ccc(C(C)(C)C)cc3)n(-c3ccc(Cl)cc3)c2=S)CC1 22918029 PUOBXRAYSNTCKR-UHFFFAOYSA-N 484.113 6.006 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)nc3ccccc32)c1 23547351 SFJQEYSACABVCY-OAQYLSRUSA-N 493.654 5.087 0 40 JKAB COc1ccc(C)cc1CC(=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 29956632 RLBWYZZMXHORNW-QHCPKHFHSA-N 453.464 5.347 0 40 JKAB CCN(CC)CCC[C@H](C)Nc1cc(/C=C\c2ccccc2Cl)nc2cc(Cl)ccc12 31490221 CMLVHSVFSYNMGM-IFMUVIIVSA-N 456.461 7.634 0 40 JKAB O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(-c2ccc(Cl)cc2Cl)o1 32127090 NERCIJVQFDJBSQ-UHFFFAOYSA-N 458.153 7.422 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(F)cc3)cc(OCC(=O)N(C)c3ccccc3)c2c1 32985873 WASLGPVGQXPGOQ-UHFFFAOYSA-N 458.489 5.259 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3Cl)cc2)c1 33414873 ZEABFGRUMPEKIK-UHFFFAOYSA-N 493.412 5.106 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3cccc(C)c3C)c(Br)c2)cc1Cl 33649550 BUEIARSHOHWTAN-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cccc(Cl)c3C)cc1)=NCC2 34857559 IDRHNORSYZYAMG-UHFFFAOYSA-N 463.965 5.898 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccc(COc2ccccc2)cc1 35270377 CGUUXKUFODWNNB-UHFFFAOYSA-N 482.923 5.972 0 40 JKAB Cc1ccc(NC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc1Cl 35371883 CFDMMJNWOLCWAE-UHFFFAOYSA-N 474.923 5.139 0 40 JKAB Cc1cc(C)c(NC(=O)Cn2nc3c(Oc4cccc(C)c4C)nc4ccccc4n3c2=O)c(C)c1 35425256 KPCAJVMPKWFSKF-UHFFFAOYSA-N 481.556 5.017 0 40 JKAB C[C@H](NCCCCCCCCCCN[C@H](C)[C@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1 35993570 FLUZEKUQBMOUMU-BMAQFFHMSA-N 496.692 5.743 0 40 JKAB CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1OCC 38756356 DNIMPGYKHFUVGV-UHFFFAOYSA-N 482.602 5.165 0 40 JKAB CC[C@H](C(=O)N[C@H](c1ccccc1)c1ccccc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 44946624 XIEYZZOPSKNLJP-CLJLJLNGSA-N 464.631 5.062 0 40 JKAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3cnn(-c4ccc(Br)cc4)c3C)n2)cc1 45528507 MPLZNSWSGGYFGS-UHFFFAOYSA-N 496.390 5.277 0 40 JKAB Cc1nc(CN2CCN(c3nc(CSc4ccccc4)nc4sc(C)c(C)c34)CC2)cs1 57323180 PIYHCJHUJVNPAF-UHFFFAOYSA-N 481.716 5.688 0 40 JKAB Cc1cccc(-n2c(SCC(=O)N(C)c3cccc(Cl)c3)nc3ccsc3c2=O)c1 57487473 IISRYJAOQDKQIJ-UHFFFAOYSA-N 455.992 5.164 0 40 JKAB C[C@@H](CNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)c1ccccc1 59953538 MQOPRYTYBNWTMU-QHCPKHFHSA-N 484.621 5.616 0 40 JKAB Nc1c(-c2nnc(SCc3cc(F)cc(F)c3)n2Cc2ccco2)sc2ncccc12 64370112 MLKJQSLLJVYHIA-UHFFFAOYSA-N 455.515 5.349 0 40 JKAB COC(=O)COc1cc(-c2ccc(OC)cc2)nc2ccc(NC(=O)c3ccccc3Cl)cc12 65034094 ZPXOACKGWRACKQ-UHFFFAOYSA-N 476.916 5.368 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 67216469 AHDYGMMLFWJFHB-INIZCTEOSA-N 484.046 5.330 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)cc(C)c2)cc1Cl 67216791 BCMXXRPLAJZRKA-UHFFFAOYSA-N 486.018 5.457 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n(CCC(C)C)c(=O)c2[nH]1 67238244 CLBJTEMWFDXLRK-UHFFFAOYSA-N 453.395 5.117 0 40 JKAB Cn1c(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)nnc1-c1ccccc1Cl 68750577 IZEGQLMABDXNOY-UHFFFAOYSA-N 486.310 5.076 0 40 JKAB CCc1nc(CSc2nnc(-c3cc(Cl)ccc3OC)n2-c2ccc(OC)c(Cl)c2)no1 68753942 GMWXMQRIYNZHIE-UHFFFAOYSA-N 492.388 5.496 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2S[C@H](C)C(=O)N(C)c2ccccc2)cc1 69075923 DAHUPQULKLAISX-SYVPYPDPSA-N 499.592 5.252 0 40 JKAB N=C1C(C(=O)Nc2ccc(Cl)cc2)=C(Nc2ccccc2)S[C@H]1C(=O)NCCc1ccccc1 97840655 QFJNJQMJUNJXDB-HSZRJFAPSA-N 491.016 5.096 0 40 JKAB COc1ccc(OC)c2c1s/c(=N\C(=O)c1cc(-c3cccs3)nc3ccccc13)n2C 100908810 PKALTCFOWAJNIU-LCUIJRPUSA-N 461.568 5.275 0 40 JKAB Cc1cc(S[C@@H]2C(=O)[C@@H]3CC[C@]2(C)C3(C)C)nc(S[C@H]2C(=O)[C@@H]3CC[C@]2(C)C3(C)C)n1 100928237 RVSIIOSSRAPLCS-YVRWIMIZSA-N 458.693 5.757 0 40 JKAB COc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccccc4)nn32)cc1 101023296 CEQZNTMKBDKOMY-QFIPXVFZSA-N 457.921 5.248 0 40 JKAB C[C@H]1CC[C@@H]2C(=O)N(c3ccc(OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C(=O)[C@@H]2C1 102083592 GNMIVZXQCOWFFO-RRWZXMNXSA-N 453.538 5.541 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc(Cl)c3)CC(O)=C2[C@H]1c1ccc(C)cc1 102487197 YWMKWXWZIVCSFE-ONOMSOESSA-N 471.000 7.609 0 40 JKAB CCCOc1cccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)c1 102860915 QPHKOJKUWWYELD-GDLZYMKVSA-N 480.608 7.582 0 40 JKAB c1ccc2c(c1)-c1ccccc1[C@H]1[C@@H]2[C@@H](c2ccc3ccccc3c2)[C@H]1c1ccc2ccccc2c1 103107724 QYLYTMLNMITGTH-VKAPFSNZSA-N 458.604 9.422 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1cccs1 104082674 JOISOZCMNGDPJM-SOKVYYICSA-N 490.556 6.302 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c4ccccc4)CC[C@@H]32)C1 118914844 BRNCZORGZCWDRZ-DIWQWXMFSA-N 452.591 5.365 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6(CC[C@@H](C)CO6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 118917298 CZCROZIJKBXZDP-YYHZQSLSSA-N 456.667 6.285 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 222491223 YKSUFVHQAPGIFA-QFIPXVFZSA-N 489.454 5.085 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc2c(c1)CCCC2 223020016 MEHUOVGQMGYPLK-BHBYDHKZSA-N 484.665 6.221 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(OC)cc1 223123774 QCGRVEDHTHUOFP-RUZDIDTESA-N 464.993 5.015 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223275873 GREXWIJDXMHIHQ-FQEVSTJZSA-N 489.591 5.053 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223400223 FLSAJSUZLPPHLF-BJKOFHAPSA-N 455.539 5.213 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 223431758 BRKREIJNWPQJPD-DQEYMECFSA-N 458.562 5.193 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(OC)cc2)cc1 223432840 DZWRAQFUEZCHID-IZZNHLLZSA-N 470.598 5.062 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 223449958 RINUUTKJTHOITL-HXUWFJFHSA-N 467.462 5.808 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 223450509 RMSKBJGNWQPNHR-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC(C)(C)C)cc1 223483742 MXPRNSULEOEITL-JOCHJYFZSA-N 479.448 5.657 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 223493522 LOIGSNOSXFYOFW-HXUWFJFHSA-N 469.384 5.233 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223511752 MHCIRVXNSZFVFN-KRWDZBQOSA-N 497.488 5.569 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 223517615 WBWATMIKRDDXML-IBGZPJMESA-N 451.032 5.176 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC(C)(C)C)cc1OCC 223665911 XDJLROKOHDDPDZ-DEOSSOPVSA-N 498.664 5.147 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 223749262 GWZSLDYNLUWLDS-QFIPXVFZSA-N 481.489 5.950 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 223806567 NEDJNGMKOCDNII-QHCPKHFHSA-N 479.448 5.876 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 223941068 FIUPXKZUYIXWEB-MRXNPFEDSA-N 465.446 5.562 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccccc1C 224105473 NMSZJRKAXWWHBD-XYOKQWHBSA-N 456.586 5.054 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1 224185256 LMAZUHUTOUCTGE-HSZRJFAPSA-N 487.438 5.003 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1C 224260204 DMAYRDNFUUBLPY-LOSJGSFVSA-N 481.650 6.276 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 224314409 UBBJMIYWBWXAHX-HSZRJFAPSA-N 457.014 5.202 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1CSc1ccc(Cl)cc1 224350100 BFTBFIJLWDXFGM-UHFFFAOYSA-N 475.997 7.686 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 224383247 NRGLMJLRRBMKEY-LJQANCHMSA-N 485.455 6.269 0 40 JKAB Fc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224504848 UNUCPKNPARQRAO-XZOQPEGZSA-N 493.405 5.951 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1CSc1ccc(Cl)cc1 224677304 FLHCXYVWBGQLSH-UHFFFAOYSA-N 480.073 7.126 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)cc1 224694264 YLPFXAXEBIRKSU-JOCHJYFZSA-N 466.622 5.029 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224800735 WRHZLWRHKCFKSN-UHFFFAOYSA-N 484.593 5.566 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)ccc1F 224907971 REEFFPTYEVANOC-RPWUZVMVSA-N 472.545 5.195 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)cc1 224917144 IAWKPCZXFPDZHY-LOSJGSFVSA-N 487.556 5.753 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCCCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 224953411 USVTXTJHJOTWGJ-UHFFFAOYSA-N 498.048 5.473 0 40 JKAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 225074315 UOUPFYZDPBHPNH-NDEPHWFRSA-N 484.640 6.911 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225154402 NZYIOVULUICJEN-PMACEKPBSA-N 457.058 5.902 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 225173402 HZPGAKQLVXCECO-SFHVURJKSA-N 471.022 5.360 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)cc1 225483954 DJSBXCHBBSVONE-HHHXNRCGSA-N 460.593 5.233 0 40 JKAB CC[C@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccc(OC)cc1 225489795 PGTKHWFNOORZLQ-VWLOTQADSA-N 460.643 6.661 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 225515465 BFAIXRZHNPXVKX-MUUNZHRXSA-N 474.620 5.541 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)Cc3cccc(Br)c3)c2)cc1 225618638 HUVJNFXHINYXQS-UHFFFAOYSA-N 450.376 6.159 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)cc1 225694299 ZGUIJUBLWYRIPS-IBGZPJMESA-N 491.495 5.180 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 225743755 CEBFMSTVHFEIOP-HHHXNRCGSA-N 477.048 5.685 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2n1Cc1ccc(Cl)cc1 225783174 MRRPRJYKLVMZGG-UHFFFAOYSA-N 498.935 5.584 0 40 JKAB Nc1ccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)c(Cl)c1 226303225 MRWONDZHEQGIME-UHFFFAOYSA-N 459.815 6.405 0 40 JKAB COc1ccccc1[C@@H]1CCCN1c1ncc(C(=O)O)c(CCCc2cn(C)c3ccccc23)n1 257264567 LVAPQRTVDOLBRW-VWLOTQADSA-N 470.573 5.192 0 40 JKAB COCc1ccc(OC)c(CN2CCC[C@@H](c3cc(N4CCCCC4)nc(-c4cccnc4)n3)C2)c1 257287044 POGQFDCXMFKBCF-XMMPIXPASA-N 487.648 5.064 0 40 JKAB O=C(CN1CCC[C@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1ccc(Oc2cccnc2)cc1 257329590 XKRDZBLBGWOXKU-IBGZPJMESA-N 487.581 5.432 0 40 JKAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)cc2)C1 260408911 SUAYVLNUIQOSDK-FCHUYYIVSA-N 455.602 5.662 0 40 JKAB COc1cc(CNc2ccc(Br)cc2C)cc(Br)c1OCc1ccccc1 408603886 BZUSVLNDPLCZBE-UHFFFAOYSA-N 491.223 6.720 0 40 JKAB Cc1cc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)ccc1NC(=O)c1ccc(Cl)cc1 408613252 ZWPPEYXJMVUHGX-UHFFFAOYSA-N 491.012 5.969 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc(Br)cc1Cl 408648227 WFKBMEPNAQXQQW-VIFPVBQESA-N 481.557 5.359 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2cccc3ccccc23)nc1-c1ccc(F)cc1 408698542 NXTRQYAMJQJDAP-UHFFFAOYSA-N 456.908 6.441 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 408698831 SDCVJIPTYHUEOD-UHFFFAOYSA-N 461.363 6.073 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(Cl)ccc3C)n2)c1 408699897 WUJNNGWEVANIEO-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1 408705738 MMMWRXXGASWLAA-HNNXBMFYSA-N 479.385 5.509 0 40 JKAB O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc3nc(SCc4ccc(Cl)cc4)sc3c2)[C@H]2C=C[C@H]1C2 408750038 KALZCXUQUWSYGF-FEBSWUBLSA-N 471.003 5.703 0 40 JKAB CN1C(=O)S/C(=C\c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 408818628 PVCMJYPXSKPWHF-NDENLUEZSA-N 454.345 5.847 0 40 JKAB CCCCCCC1=NN(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)[C@@](O)(C(F)(F)F)C1 408953120 LNYCZFHBZIHZAX-SGTLLEGYSA-N 455.304 5.570 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@@H](c1cc3c(cc1Br)OCO3)N2 408994591 GSBXBJIZSVDZMP-MQNAVGNWSA-N 464.315 5.347 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)N1c1ccccc1 409011653 GZIVJYUXKRKALT-LPYMAVHISA-N 462.336 6.094 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)N(CC)CC)c3ccc(Br)cc23)C1=O 409124321 BJFIZEKHDDLMSK-ODLFYWEKSA-N 492.439 5.109 0 40 JKAB Cc1cc(C)c(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c(C)c1 409133168 ZXYIWUKIPLMGKR-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CSCc1c(Cl)cccc1Cl 409172188 CTHSDQBMTLSXHK-UHFFFAOYSA-N 462.467 7.466 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1ccc(Cl)cc1Cl 409177165 COYFIMIJBLCONM-UHFFFAOYSA-N 470.739 6.902 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OC(C)C 409203345 WOYMUKIQILTXQP-VCHYOVAHSA-N 496.810 6.529 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1OCc1ccccc1 409240505 UFUYMLGKEOWBGX-XSFVSMFZSA-N 461.967 5.391 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCc3ccc(Cl)cc3Cl)cc2)cc1 409344473 GZCXMRMCGXHQNW-UHFFFAOYSA-N 477.413 5.352 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c1 409344911 LLVKFOQTZRBZLU-ZVHZXABRSA-N 477.969 6.147 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc(COc2ccccc2)n1C 409355531 CIRCYFZPQWRVCY-UHFFFAOYSA-N 475.412 5.011 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cc3ccccc3nc1O)c1cn(CCC(C)C)c3cccc(c13)N2 524731639 FRLUKURIESKTIV-VWLOTQADSA-N 480.568 5.141 0 40 JKAB biogenic CCC(=O)N1CCCN(C)CCCN(C(=O)CCC2CCCCC2)Cc2cc(F)c(F)cc21 643581163 BCQCIDOMYBLWLM-UHFFFAOYSA-N 463.613 5.123 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)N1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)O2 1848355665 BRUCSBWJQJVUDS-NDEPHWFRSA-N 458.533 5.443 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(O)[C@H]5CC[C@]43C)[C@H]2C1 2332242356 JJSDHHVSUCIJHN-FUSUMYBOSA-N 456.667 6.167 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 674251 PMBXTOHONJJYLI-YPMHNXCESA-N 495.741 6.817 0 40 JKAB CCC(C)(C)[C@H]1CCc2nc3sc(C(=O)NCCc4ccc(OC)c(OC)c4)c(N)c3cc2C1 691895 ZIMPXYCXCTWSCQ-SFHVURJKSA-N 481.662 5.409 0 40 JKAB Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)COc1ccc(F)cc1F 718588 KPZCSKLFVKISKX-UHFFFAOYSA-N 450.485 5.071 0 40 JKAB biogenic,in-vitro Nc1c(C(=O)Nc2cccc3ccccc23)sc2nc3c(c(-c4cccs4)c12)CCCC3 756770 LQONEXUBWGFRCS-UHFFFAOYSA-N 455.608 6.891 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)Nc1ccc(Cl)cc1 846737 PITOJXAGHYQAJX-UHFFFAOYSA-N 468.003 5.320 0 40 JKAB O=C(NCc1ccccc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 866825 BCJOQKZBYLZDQK-AEFFLSMTSA-N 469.294 5.780 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccccc2)cc1 877694 WAHCQYUGCUKFNO-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4O)c3N2)c1 884004 LHVBCOLOBNBSBO-QAPCUYQASA-N 466.847 5.163 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)Nc3ccccc3OC)cc2c1 884029 KNEXURAEBFXCOU-UHFFFAOYSA-N 487.625 5.507 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 925386 OLDKZVCLYWDWFE-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB Cc1cc(C)nc(SC2=C(Nc3ccc(C)c(Cl)c3)C(=O)N(Cc3ccccc3)C2=O)n1 959896 FEHTUSJTZYDHNJ-UHFFFAOYSA-N 464.978 5.040 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)cc1 1377249 BOLRQZKNVNKXLB-CYBMUJFWSA-N 451.617 5.627 0 40 JKAB COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1sc2cc(F)ccc2c1Cl 2088397 OMSBBKFWMMFFFU-UHFFFAOYSA-N 480.369 7.115 0 40 JKAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 2093769 YERDBUQADBAMFG-VWLOTQADSA-N 499.563 6.159 0 40 JKAB biogenic COC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 2105463 USDHRKPTHUWUIZ-AWEZNQCLSA-N 478.397 6.531 0 40 JKAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)ccc12 2149164 LZMKEXFBIPUAKY-AREMUKBSSA-N 485.536 5.627 0 40 JKAB biogenic COc1ccc(-n2c(SCC(=O)Nc3c(Cl)cccc3Cl)nnc2-c2ccccn2)cc1 2206962 CXWSQKAYTUEBLG-UHFFFAOYSA-N 486.384 5.376 0 40 JKAB CCCCCSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 2222497 CYSPGDKGYPMLKG-UHFFFAOYSA-N 464.372 5.332 0 40 JKAB COc1ccc(NC(NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)cc1 2260752 CBYBOCZTOYYUSH-UHFFFAOYSA-N 461.189 5.665 0 40 JKAB FC(F)(F)c1cccc(N2CCN(c3ncnc4c3[nH]c3ccc(Br)cc34)CC2)c1 2288130 KPVPLUGZWTUHAB-UHFFFAOYSA-N 476.300 5.219 0 40 JKAB Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(Cl)c(Cl)c1 2291826 UODPOZYIUMFPGQ-UHFFFAOYSA-N 476.367 5.435 0 40 JKAB COc1ccc(-c2cn3c(C(=O)Nc4ccccc4)c(-c4ccc(C)cc4)c4c3n2CCCC4)cc1 2326822 RLOOQAFVAAOWBG-UHFFFAOYSA-N 475.592 6.980 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2)n([C@@H](C)c2ccccc2)c2nc3ccccc3nc12 2332326 FTOBKOPFQQOORP-SFHVURJKSA-N 464.525 5.623 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)c(C)c1 2332711 NIOLWVLRHVDVEQ-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2cccc(Cl)c2)cc1 2363535 SSJXEVLSQGKTDY-UHFFFAOYSA-N 477.033 6.552 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccc(C)cc2C)cc1 2427955 WQBJSOCZNDBMSD-UHFFFAOYSA-N 456.586 6.328 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(Cl)cc1-c1nc2ccccc2s1 2590198 SMQBQWLFYKXOEU-RMKNXTFCSA-N 489.811 7.584 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2ccccc2c1 2652094 NVWJYUKRKKKCOS-QGZVFWFLSA-N 486.000 6.255 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2ccccc2OC)c1C 2768059 BRENSNISBRHOIE-UHFFFAOYSA-N 472.950 5.400 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 3260647 NMYNIHFPGUXJAA-RUZDIDTESA-N 494.975 5.387 0 40 JKAB C[C@H](Sc1ncnc2scc(-c3ccc(Cl)cc3)c12)C(=O)Nc1cccc(Cl)c1Cl 3323939 FQZKIRHMPJVSLX-NSHDSACASA-N 494.856 7.438 0 40 JKAB C[C@H](OC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 3344975 CKVHQRZTEOYWPU-INIZCTEOSA-N 494.519 5.851 0 40 JKAB CCc1cc2c(SCC(=O)Nc3ccc(C(=O)Nc4ccccc4OC)cc3)ncnc2s1 3346590 ZTJDMMLNRPFALT-UHFFFAOYSA-N 478.599 5.245 0 40 JKAB CCc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)c(Cl)c2)cc1 3352856 IGPPRFFIDWJYDG-UHFFFAOYSA-N 463.990 6.134 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2-c2ccccc2)cc1 3364405 NQIHDFLLMZFPMV-UHFFFAOYSA-N 476.605 6.641 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3365372 LOAZSCONUQRUDP-UHFFFAOYSA-N 487.943 5.169 0 40 JKAB CC(=O)Nc1cc(C(c2ccccc2)c2ccccc2)cc(C(c2ccccc2)c2ccccc2)c1C 5700907 UCUKAMKBWQGRMY-UHFFFAOYSA-N 481.639 8.314 0 40 JKAB Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1C 6320790 ZQDDYIRVCVQQLT-HXUWFJFHSA-N 473.617 5.922 0 40 JKAB CCCCCCOc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 6471998 UVRQSUHQNDJDMJ-NRFANRHFSA-N 475.010 5.303 0 40 JKAB CCCc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2c(=O)n1Cc1ccc(Cl)cc1 6501574 GVALARKBXLYLRT-UHFFFAOYSA-N 481.383 6.348 0 40 JKAB CCOc1ccc(C(=O)[C@H](CCCC[C@H](CN(C)C)C(=O)c2ccc(OCC)cc2)CN(C)C)cc1 6600754 CCXYPPLSKXZJFH-CLJLJLNGSA-N 496.692 5.466 0 40 JKAB Cc1[nH]c2ccccc2c1C(c1ccccc1OCc1ccccc1Cl)c1c(C)[nH]c2ccccc12 8397471 FBMOHCPDGUNBEB-UHFFFAOYSA-N 491.034 8.679 0 40 JKAB CC(C)OC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)CCCC(=O)O 8454532 NHQMXIWAPMZEQR-UHFFFAOYSA-N 457.592 6.221 0 40 JKAB COc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl 8692747 BWHIYSHELXNBAM-UHFFFAOYSA-N 481.961 5.258 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2OC)CC1=O 8828223 AIPMANITEJKODY-JOCHJYFZSA-N 469.585 5.597 0 40 JKAB O=C(O[C@@H](CSc1nccn1-c1ccccc1)C(F)(F)F)c1cccc(C(F)(F)F)c1 8857262 YNHNCSUNGYEZNK-INIZCTEOSA-N 460.399 5.771 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)n1C 8861481 ACIJDYSSIZLVBT-IBGZPJMESA-N 485.613 5.012 0 40 JKAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1 8922757 URDBCHRFWXWZRM-XMMPIXPASA-N 456.325 5.009 0 40 JKAB Cc1cc(OC(=O)C2CCC(CNC(=O)OCc3ccccc3)CC2)c2c(C)cc(=O)oc2c1 8951911 YMUKQWICFQJKPK-UHFFFAOYSA-N 463.530 5.048 0 40 JKAB biogenic Cc1ccc(OCCOc2ccc(Cl)c(C)c2)c(/C=c2\sc3nc4ccccc4n3c2=O)c1 8985316 OPJGVMUDXIQVIA-IWIPYMOSSA-N 476.985 5.185 0 40 JKAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(=O)n(CC(=O)c5ccccc5)cnc4c23)CO1 8992343 HPCSJKYDXCGNPQ-UHFFFAOYSA-N 471.538 5.000 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccc(Cl)cc4)cc3O)ncnc2C(F)(F)F)cc1 9130143 XGZHIBRRJQEFPU-UHFFFAOYSA-N 486.877 6.776 0 40 JKAB biogenic CCOC(=O)c1ccc(N2COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)cc1 9153843 QIAINXDRDNEHTK-UHFFFAOYSA-N 455.510 5.225 0 40 JKAB CC(C)(C)c1ccc([C@@H]2CC(=O)c3cnc(NC(=O)Nc4ccc(Cl)c(Cl)c4)nc3C2)cc1 9158154 RCJZTVSWVKOOOQ-HNNXBMFYSA-N 483.399 6.638 0 40 JKAB CCc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(OCc2ccccc2)c1)N(c1cc(C)on1)C3=O 9187459 IFMXLUHEYVZCEK-HHHXNRCGSA-N 492.531 5.981 0 40 JKAB CCC(=O)N(CC[C@@]1(c2ccccc2OC)CCO[C@H](C(C)C)C1)Cc1ccc2c(c1)OCO2 9236628 OOAZQSPTORZMJI-XTEPFMGCSA-N 467.606 5.326 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)cc1OC 9281673 GAKCJOAPURXEED-MHZLTWQESA-N 483.564 5.523 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccc(F)cc2)c(C)c1 9295293 CYYLKJKXMFHNMI-BJKOFHAPSA-N 489.576 5.011 0 40 JKAB CCc1ccccc1NC(=O)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(C)cc1 9295338 RRZZPDIXYISTBN-RPBOFIJWSA-N 485.613 5.126 0 40 JKAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3Cl)=NN12 9307256 PMBJJOCTHSXIQN-FQEVSTJZSA-N 460.803 5.458 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2ccc(Cl)cc2)cc1 9309133 AIZFRGRJYFQEBH-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB CCCCN(CCCC)c1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 9311198 UPRYQXFOZWRSGG-UHFFFAOYSA-N 454.684 6.696 0 40 JKAB Cc1nnc(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)n1C1CCCCC1 9375934 GLLWLNWIJFSHDD-QGZVFWFLSA-N 455.653 5.200 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)COc1ccc(Cl)cc1)CC2 9391254 HPQFDCMGTOKLGZ-HSZRJFAPSA-N 485.939 5.080 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4[nH]3)[C@H](c3ccc(OC)cc3)C2)cc1 9444008 UTQDAOARJOHTLO-DEOSSOPVSA-N 472.570 5.050 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2N=CNC2=N3)cc1 9450098 YQNJJGWMNKCCSV-ZEQRLZLVSA-N 476.964 6.005 0 40 JKAB Cc1ccc(Cl)c2sc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nc12 9544094 KBEFBKZPFFXZNI-UHFFFAOYSA-N 462.018 5.739 0 40 JKAB CCc1sc(NC(=O)c2cc3cc(OC)ccc3oc2=O)nc1-c1ccc(Cc2ccccc2)cc1 9659907 BNXRKHLLJPYRSR-UHFFFAOYSA-N 496.588 6.331 0 40 JKAB CN(C)C(=O)[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1 9671102 NNGCTBKVRBURMU-HSZRJFAPSA-N 463.006 5.433 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C(C)C)cc2)c2ccccc23)c1 9829941 JMSSPVKDHMTBOR-UHFFFAOYSA-N 471.586 5.594 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(CNC(C)=O)cc4)cs3)[C@H](c3ccco3)C2)cc1 9950098 NRFXDPWKZWMRCL-DEOSSOPVSA-N 472.570 5.404 0 40 JKAB COc1ccc(-n2c(SCC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)nnc2-c2ccncc2)cc1 9953100 QSBXKVVCIKRIEM-LJQANCHMSA-N 499.640 5.186 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)OC)c3)C(=O)[C@@H]12 9968536 AJRZDGXCGOEGCX-MSRUFZRRSA-N 471.940 5.087 0 40 JKAB Cc1cc2oc(=O)cc(COC(=O)CNC(=O)c3sc4ccccc4c3Cl)c2cc1Cl 9985201 FBUCVJONXYEKBW-UHFFFAOYSA-N 476.337 5.096 0 40 JKAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 9985892 OXLFWUJRBAJHFS-UHFFFAOYSA-N 494.595 5.104 0 40 JKAB Cc1c(C)c(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)c(C)c1C 10059540 GYLWZDKXSSQPJL-MUUNZHRXSA-N 496.434 6.543 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)cc3)oc2cc1C 10120410 XPENUQGJOSAGAU-WYMLVPIESA-N 466.512 6.840 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1 10216746 IRGXNEZAEXAGBY-UHFFFAOYSA-N 490.581 5.720 0 40 JKAB O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@H]1[C@@H](S2)[C@H]2CC[C@@H]1C2)Nc1ccccc1 11612358 BGPYFUTVJQCLFC-CTDHHTNQSA-N 483.058 5.854 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(-c3ccccc3)cc(=O)[nH]2)cc1 11855249 KPJCXPUSWNLGOR-UHFFFAOYSA-N 497.580 5.391 0 40 JKAB Cc1cccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2nc3ccccc3s2)c1 12276383 ZNXLGXYOMRGQND-UHFFFAOYSA-N 462.600 5.600 0 40 JKAB Oc1c(Br)cc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1Br 12311375 OQTIXXLKBDCMKB-LJQANCHMSA-N 471.152 5.906 0 40 JKAB Cc1ccc(N2CCN(c3ccc(C)cc3)C23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1 12447797 QXPSCLBYDPDHMG-UHFFFAOYSA-N 477.583 6.169 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)o1 12475952 QFRLGHYJDOBGLN-HHHXNRCGSA-N 489.641 5.892 0 40 JKAB O=C(/C=C/c1ccc(Br)o1)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 12531292 IEFHMLCPHYJDAX-CSKARUKUSA-N 481.755 5.148 0 40 JKAB Cc1cccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2[C@H]2CCCC[C@@H]2C)c1 12620178 CYJJTLOQEMFULT-CVDCTZTESA-N 460.672 7.421 0 40 JKAB Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4ccc(C)cc4nc3s2)c(C)c1 12635845 HAFDCDXFSWYFFV-UHFFFAOYSA-N 471.626 6.080 0 40 JKAB CCOc1cc(-c2cc(OCC)c3c(C)oc(C)c3/c(=N/c3ccc(C)c(C)c3)c2)ccc1O 12659066 GCGPVRMXCXUQFI-BGABXYSRSA-N 457.570 7.069 0 40 JKAB biogenic CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)OC 12659549 NVOWDIQCHAOGBU-CKIZPIESSA-N 499.692 5.320 0 40 JKAB biogenic CCc1ccc([C@H]2CN3C(=O)CN(Cc4cccc(Cl)c4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12878183 QQLFQETTZWMJNH-HLADLETHSA-N 498.026 5.615 0 40 JKAB biogenic Cc1nc(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)sc1SCC(N)=O 12978521 FHQFENVCKIAGQP-UHFFFAOYSA-N 475.661 5.593 0 40 JKAB CC(=O)N[C@@H](CC(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(C)cc1 12982652 JJESQWMMMODGOF-HOFKKMOUSA-N 474.004 5.645 0 40 JKAB CN(Cc1ccc(Cl)cc1)Cn1nc(-c2ccc(Cl)cc2)n(C[C@@H]2CCCO2)c1=S 13070061 XGGGNFDZLVCWKT-FQEVSTJZSA-N 463.434 5.656 0 40 JKAB Cc1cccc(-c2nn(CN(C)CC(=O)Nc3ccc(F)cc3)c(=S)n2[C@H]2CCCC[C@@H]2C)c1 13073109 MAQKFXILLJASOY-CVDCTZTESA-N 481.641 5.808 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499013 UXWUBRZAGSMSGH-DEOSSOPVSA-N 476.625 5.269 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500157 RCXSBCLUPFMTKG-AREMUKBSSA-N 476.669 6.004 0 40 JKAB CCC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500167 PUCIMFOLQQDEET-MUUNZHRXSA-N 498.675 5.742 0 40 JKAB COc1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2C)cc1 13502183 WQSIUROFTXYNJT-AREMUKBSSA-N 457.574 5.236 0 40 JKAB COc1ccc([C@H](O)[P@@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)cc1OC 13597014 RLTJEKQEQDPJCD-CEKRXMJWSA-N 489.593 5.842 0 40 JKAB CCOc1cccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)c1 13670613 SOSUNSFCXCHPOS-UHFFFAOYSA-N 493.412 5.611 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOc1ccc(Cl)cc1Br 13785898 ATNSAZLTOPVFNL-UHFFFAOYSA-N 490.184 6.212 0 40 JKAB CCCCCCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 14032547 YYQXDJNQRQZCCU-UHFFFAOYSA-N 459.593 5.155 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccccc1Br 14270581 FZPZDIMKUKOLPN-UHFFFAOYSA-N 467.348 5.088 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(-c2ccccc2)cc1 14272322 QNSPPIKYAMBMKC-UHFFFAOYSA-N 462.549 7.546 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OCC)nnc2-c2ccco2)cc1 16789587 PTNRRFGNKHQWCX-UHFFFAOYSA-N 464.547 5.056 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 19856772 ZWZDNVOKDMSVPG-UHFFFAOYSA-N 491.440 6.170 0 40 JKAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cc(Cl)cc(Cl)c1 19909177 VVNNXNFCJQDFNL-UHFFFAOYSA-N 454.401 5.339 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2C)c(C)c1 20004521 GRAYIYCKWPWEME-HSZRJFAPSA-N 471.022 5.102 0 40 JKAB CCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](N3CCOCC3)C(Cl)(Cl)Cl)cc2)cc1 20027297 OZJOOOUFFDSHOT-QHCPKHFHSA-N 499.866 5.681 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 20048023 ABWJTHMVUJJRHD-DEOSSOPVSA-N 487.021 5.862 0 40 JKAB Cc1ccc(SCCNC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20234655 ANODRPHCPLIJAD-UHFFFAOYSA-N 489.062 5.061 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCN(C)C4)cc1 20331525 YBISUYPBTDXBAB-UHFFFAOYSA-N 498.073 5.780 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4ccc(Br)cc4)ccc3o2)cc1OC 20412031 MGTGEZQGJXHGDP-UHFFFAOYSA-N 483.318 5.292 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)ccc1Cl 20460750 GSQDVDSVUGISOJ-UHFFFAOYSA-N 493.368 5.223 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)c3ccnn3C)sc3c2CC[C@H](C(C)(C)C)C3)c(OC)c1 20467893 AZXVNMRJHJCGJL-HNNXBMFYSA-N 496.633 5.154 0 40 JKAB Cc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccco2)c(C)c1 21487046 ZQMGCVPSPFTDRF-UHFFFAOYSA-N 452.510 5.383 0 40 JKAB Cc1ccc(C(=O)Nc2cc(C)nn2-c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)cc1 21548897 HMZQUJGKKXRZBY-UHFFFAOYSA-N 490.394 6.446 0 40 JKAB CC1CCN(c2nnc(SCc3nc(-c4cccc(C(F)(F)F)c4)no3)n2C2CC2)CC1 21701533 ZWKIIRLGQYHLLO-UHFFFAOYSA-N 464.517 5.210 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(Cl)cc1 21937266 QGJLBRNTPVJQGF-YADHBBJMSA-N 489.000 5.822 0 40 JKAB CCOc1cc(CN[C@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22074199 UNSLPCUUPXODCX-MRXNPFEDSA-N 464.820 7.475 0 40 JKAB Cc1nc2sc([C@H](c3ccc(Cl)c(Cl)c3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 22626415 CHOMAMFINJPFQZ-NRFANRHFSA-N 487.456 6.156 0 40 JKAB COc1ccccc1-c1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 27332893 IQIARLSRIXQHRY-SSEXGKCCSA-N 488.543 6.318 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4cccc(C)c4nc3Sc3ccc(C)cc3)C(=O)O2)cc1OC 27572969 IGKQSMMGWYHGII-HZHRSRAPSA-N 496.588 6.365 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N(Cc1ccc(Cl)cc1Cl)[C@@H]1CCS(=O)(=O)C1 27745767 WRFRAHPAOREBKK-CQSZACIVSA-N 467.201 5.130 0 40 JKAB COc1ccc(C(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)cc1 27840141 AKUOCSBQMZIMDY-ZMOAAJBASA-N 458.508 6.410 0 40 JKAB CCCN(c1ccc2sc(C(=O)N3CCCCCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209339 IXEPKLJOXMVGEC-UHFFFAOYSA-N 470.660 5.831 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)cc1)c1ccc(C2CCCCC2)cc1 32109876 OUBRSVLTRWJGIS-UHFFFAOYSA-N 480.652 8.287 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)nnc1-c1ccncc1 32857742 RYYTWSJBIUOWQS-UHFFFAOYSA-N 465.966 5.537 0 40 JKAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3cc(Cl)ccc3C(=O)N3CCCC3)cc12 32931711 IYUXCAPJGCLVCR-UHFFFAOYSA-N 496.995 5.735 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1)Nc1ccc(Cl)cc1 33000656 UJDNWAXYJOIJII-UHFFFAOYSA-N 471.966 6.072 0 40 JKAB COc1ccccc1NC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3C)sc2c1 33018294 UTCLSCNAFMGUJB-UHFFFAOYSA-N 478.599 5.988 0 40 JKAB COc1ccc(C(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)n2C)cc1 33458743 UTXCVKOYDYDQRU-UHFFFAOYSA-N 466.390 5.117 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cc2cccc(OC)c2o1 33629740 SNFMISACLOLFDK-UHFFFAOYSA-N 460.918 5.243 0 40 JKAB COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)C1c2ccccc2Oc2ccccc21 33931312 AZCJHHSJTCPTHG-ZSNHWWIQSA-N 469.581 5.828 0 40 JKAB biogenic O=C(C[C@@H]1CO[C@H](c2ccc(Br)cc2)N1Cc1ccccc1)NCc1ccccc1 34132197 ALNKTXSULPGNPM-ILBGXUMGSA-N 465.391 5.055 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1cn(-c3ccccc3)nc1-c1cccc(Cl)c1)CC2 34864481 DFKHJQXLLDIVAL-CYVLTUHYSA-N 477.951 6.926 0 40 JKAB O=C1N=C(O)/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1Cc1ccco1 35078215 IKGJVJGCOFATIF-HZHRSRAPSA-N 452.466 5.514 0 40 JKAB COc1ccc(/C(=C/C(=C2/SC(=S)N=C2O)c2ccccc2)CC(=O)c2ccccc2)cc1 35586112 RZPXCOHDWBLDFJ-DXWKDWEQSA-N 471.603 6.751 0 40 JKAB COc1ccc(-c2nc(NC(=O)CSc3nnc(-c4ccc5ccccc5c4)o3)sc2C)cc1 36395191 JQAPETXAVTUEDC-UHFFFAOYSA-N 488.594 6.061 0 40 JKAB CC[C@H](C(=O)N[C@@H](c1ccccc1)c1ccccc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 38756652 MXIGVWDTEVVQIT-RPWUZVMVSA-N 471.022 5.099 0 40 JKAB CCc1cccc2c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cn(Cc3ccccc3)c12 39556696 RHLAMPONAGYZDQ-UQQQWYQISA-N 451.595 5.856 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(NC(=O)c2ccc(NC(=O)c3ccccn3)cc2)c1 40115077 JOTIDTBWDAGLFJ-UHFFFAOYSA-N 451.486 5.230 0 40 JKAB COc1ccccc1OCCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1 41076809 AHQGGEAZVIBQRY-QGZVFWFLSA-N 476.598 5.633 0 40 JKAB Nc1c(Br)cc2oc(-c3cccc4c(Br)cccc34)nc2c1Cl 41091576 KGAZCHUQGAMLBK-UHFFFAOYSA-N 452.533 6.409 0 40 JKAB O=C(CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)Nc1ccc(Cl)cc1C(F)(F)F 42385207 HGXDZMJXZRYSSQ-UHFFFAOYSA-N 493.879 5.524 0 40 JKAB Cc1ccccc1[C@H]1CC(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)=NN1C(=O)C(C)C 46085311 UBFPGSLWYUVWFD-HHHXNRCGSA-N 482.027 7.506 0 40 JKAB CC(C)C[C@@H]1N[C@H](C(=O)NCc2ccccc2)Cc2cn(Cc3cccnc3)c3cccc1c23 49171574 WVVMDRHYGOOTNP-UIOOFZCWSA-N 452.602 5.003 0 40 JKAB biogenic,in-vitro COc1ccc(CN2CCC(CNC(=O)c3ccccc3SCc3c(C)noc3C)CC2)cc1 60185746 SMHDGLCZRMNASZ-UHFFFAOYSA-N 479.646 5.234 0 40 JKAB Cc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(Cl)cc23)c(Br)c1 64471950 VRMRJTQEWJZIHX-UHFFFAOYSA-N 476.827 5.892 0 40 JKAB Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)N[C@@H](C)c4ccc(F)cc4)CC3)n2)cc1 71113371 QVHWRWLIQGTKNW-IBGZPJMESA-N 485.563 5.340 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2N(C(=O)OC(C)(C)C)C2CC2)cc1 72215420 ZPUVORQPUIMVPL-JOCHJYFZSA-N 471.623 5.210 0 40 JKAB O=c1oc2ccc(Cl)cc2c(O)c1[C@H]1c2cc(Cl)ccc2Oc2c1c(=O)oc1ccccc21 96191560 NDCKKXYEJXSAAM-LJQANCHMSA-N 479.271 6.198 0 40 JKAB O=C(COc1ccccc1Cl)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 96398750 OFZSURYDLHXGKO-ONFFIRDOSA-N 492.953 6.820 0 40 JKAB Cc1nnc(SCc2ccc(Cl)cc2)nc1/C=C/NOCc1ccc(Cl)cc1Cl 100104792 BBGSHWCTZDJBQX-CMDGGOBGSA-N 467.809 6.125 0 40 JKAB COc1cc2nc(SCc3ccc(C(F)(F)F)cc3)n(CCc3ccccc3)c(=N)c2cc1OC 100330680 VZUNELPNXAWMIS-UHFFFAOYSA-N 499.558 6.087 0 40 JKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)Cc4cccs4)[C@H](c4ccco4)C3=C(O)C2)cc1 100426071 UXQWBNUCWYBXEK-URAOTHONSA-N 494.616 7.442 0 40 JKAB COc1cc([C@H]2C3=C(O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc(OC)c1OC 100641693 YDUIKULFHHFVTE-SOKVYYICSA-N 488.540 5.875 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)c(Br)c1 101354160 PUWAGXBGBCNGQQ-UHFFFAOYSA-N 462.347 5.254 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1cccnc1 102649099 OXJLQCNZXKSALJ-GDJIYFAZSA-N 485.515 5.636 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Br)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1Cl 102693811 UEOMMGWREDPZEA-BHDDXSALSA-N 497.776 5.462 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1OC 106737321 QCRCMUQOKSOUOG-RSZRJMOXSA-N 475.950 5.491 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1 106782440 WBJSGJXZGMPTSC-UQQQWYQISA-N 475.566 5.698 0 40 JKAB COc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccccc1Cl 107595622 RUEGYTZPIGFWJQ-UHFFFAOYSA-N 467.034 5.421 0 40 JKAB CSc1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 113937864 HEOZDQUXYSIJNB-UHFFFAOYSA-N 454.617 5.168 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 222478594 VVJLTDYTXNOPRC-AUSIDOKSSA-N 475.029 5.066 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1 222646115 XQFGQDQNZQCXBQ-ULURBUQBSA-N 466.537 5.273 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(Br)cc4F)o3)N21 222714326 FGPNURGBBQYALD-PUCZYUMASA-N 472.383 6.223 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 222750604 FXKQTKDIXBVMDP-QFIPXVFZSA-N 479.448 5.828 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 222821175 KCTYXMACNGQNIY-VWLOTQADSA-N 499.438 5.375 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 222900216 YXOLMKSKSHDXJC-QGZVFWFLSA-N 465.034 5.683 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1 223146914 WYOQKCJIBFCTPX-MSOLQXFVSA-N 477.468 5.263 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(C)cc1 223234942 MXAZVJUNJFOKRQ-UXHICEINSA-N 489.454 5.249 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 223311022 KRWWTLSYENVQSR-CUBQBAPOSA-N 486.656 5.744 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1C[C@@H]1CCCO1 223322603 NBGCLNKSJFLVOH-WTOYTKOKSA-N 484.419 5.256 0 40 JKAB O=C(NCc1cccnc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223358042 KSJSMSPLLMHYCH-GDLZYMKVSA-N 463.581 5.101 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)(C)C)ccc2C)c1 223689933 KBIQOFMSKQSKDM-UHFFFAOYSA-N 494.657 5.519 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)cc1 223749737 BTMUGEWJHKWZOE-VXKWHMMOSA-N 461.616 5.131 0 40 JKAB CC(C)c1ccccc1OCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 223766385 FXFHDCCJNBOGPO-UHFFFAOYSA-N 487.021 5.097 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223832381 SKLUQVNXPYNKTC-LOSJGSFVSA-N 459.546 6.057 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 223947707 LVBRMYLCGRNJFN-HSZRJFAPSA-N 477.070 5.555 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)ccc2C)c1 223953390 HTPFIHIQCREAIZ-UHFFFAOYSA-N 494.657 5.519 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223962130 RDLRDIQPNOXQNQ-GOSISDBHSA-N 461.433 5.711 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(N4Cc5ccccc5C4)nc3)CCCCC2)cc1 224008878 QETYZZCJVGFWJG-UHFFFAOYSA-N 460.622 5.929 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1 224088744 YHFWYROLWNERBO-KRWDZBQOSA-N 477.468 5.014 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)[nH]1 224147725 RQAKSHNMZWXVOT-USAPXKEJSA-N 480.081 6.031 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224219722 KACDKDLPTOLKGZ-LJAQVGFWSA-N 484.684 6.045 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1c(Cl)cccc1Cl 224282527 KANXCJRCXJKYSB-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)c1 224316736 QNXHLIRYORBOLB-JWQCQUIFSA-N 494.447 7.442 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)C)cc1 224322771 LQIXSTNDVNDXRL-LJAQVGFWSA-N 488.647 6.048 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 224331263 YFLJTISIUFUWAJ-AREMUKBSSA-N 478.633 5.393 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 224332474 IISMQWFUKASEHQ-AREMUKBSSA-N 478.633 5.474 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 224346971 ZCPSYZSGSUHQOH-DQEYMECFSA-N 457.624 6.565 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224476914 OBCQHEIBMXVJAV-DHIUTWEWSA-N 475.957 5.870 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224522168 MUHUOJKYNKQUDE-CLJLJLNGSA-N 469.614 5.129 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccc(OC)cc1 224598252 FZBLZAZVEYRSKB-UHFFFAOYSA-N 456.336 5.688 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1OCC 224638011 HQSINNJMYHXEFB-IBGZPJMESA-N 475.029 5.012 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 224691677 HUAMSTVCGSWVEI-GOSISDBHSA-N 460.977 5.114 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc3ccccc23)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224812621 MPDMQYHTAHVKIV-GDLZYMKVSA-N 494.635 5.692 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)c(OC)c1 224815106 JRCCJXBYJPERQL-LOSJGSFVSA-N 474.561 5.206 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2C)c1 224869166 BKPGBIZRAZRXSM-UHFFFAOYSA-N 478.492 5.564 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccn(C(C)C)c3)cc2Cl)CC1 224979202 HKYBXIBUACPNHK-FTJBHMTQSA-N 494.108 6.531 0 40 JKAB Fc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1 225051300 WHPAQKGBDORDPT-UIOOFZCWSA-N 471.605 5.486 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)c(C)c1 225087837 LDKQUVAZWSSRDG-SANMLTNESA-N 450.623 5.247 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)N[C@@H](C)CC)c(Br)c1 225118637 UQGPADIRCVCIAV-RBUKOAKNSA-N 489.454 5.031 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 225169791 FSUZRPAUYDSUNM-QGZVFWFLSA-N 451.007 5.295 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225186781 KDELGBCZQHKJQU-MUUNZHRXSA-N 456.630 5.851 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 225255801 JQORZZLLAFIJIN-OAQYLSRUSA-N 468.997 5.185 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C)cc1 225315946 VQQLYXNUZQKCDE-SANMLTNESA-N 450.623 5.193 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 225378775 JZHQWLGNHXXNGP-DEOSSOPVSA-N 459.005 5.320 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 225608727 YIMKFWCISKHICV-QGZVFWFLSA-N 473.400 5.467 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1)Nc1ccccc1F 225616442 KIQSDKKFNVKVHL-CLJLJLNGSA-N 485.588 5.013 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 225644225 VIROCXCAJGZQSF-KRWDZBQOSA-N 472.994 5.257 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225644686 IQQBXJJSXPJYMH-ZHRRBRCNSA-N 499.479 6.088 0 40 JKAB CC[C@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 225649810 FDFPNIOFJDUNEX-QHCPKHFHSA-N 466.603 5.018 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 225686330 DGNVDFVBHZSSST-MGPUTAFESA-N 485.839 5.748 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2n1Cc1ccccc1 225741355 MWOCDWSPPKIXHG-UHFFFAOYSA-N 498.935 5.584 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 225751164 YZFYAKXECFTEEA-FDDCHVKYSA-N 477.070 5.304 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 226089754 RMDTVTGRNODENY-UHFFFAOYSA-N 485.403 5.070 0 40 JKAB Cc1ccccc1-c1nc2sc(=Cc3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2n1 254412347 SDEGMOZDHNGXHI-UHFFFAOYSA-N 454.338 5.241 0 40 JKAB CC(=O)Nc1cccc([C@@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@]23CCCCC(=O)N3)c1 257218084 DBUQRRBOIWIBNL-MFMCTBQISA-N 467.613 5.340 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)o2)c1 257254257 KCIVLDUUCBGPCN-DEOSSOPVSA-N 460.509 5.171 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cc(-c4ccccc4F)n[nH]3)o2)c1 257255361 KHDPTXCWURKZBM-XMMPIXPASA-N 460.509 5.171 0 40 JKAB CO[C@@H]1C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@]2(C)CC[C@@H](OC(C)=O)C[C@]12O 257348973 KKZZRXPTKPNXLC-LTBPHYSOSA-N 476.742 6.779 0 40 JKAB Fc1cccc(COc2ccc(Cl)cc2CNc2ccc(Br)c(Cl)c2)c1 408556147 IUFGDRPWDNUKRV-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(CNc2ccccc2Cl)cc1Br 408558383 UGSWUSVORIFOST-UHFFFAOYSA-N 475.770 5.741 0 40 JKAB CCOc1ccccc1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(OC)cc1 408625278 IYOOHRALVJJYBD-UHFFFAOYSA-N 476.392 5.252 0 40 JKAB COc1cc(Br)cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)c1O 408635345 ZQCQTVPDFFWTJW-AUWJEWJLSA-N 483.727 5.085 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4C)C3)c2)c(C)c1 408648975 YXRHGKQXDJVBIP-HXUWFJFHSA-N 475.976 5.509 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2C1=O 408662872 NYMQLAQQVUPJLD-CQSZACIVSA-N 497.334 5.146 0 40 JKAB CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408680192 PJDBERVJRQZTLU-UHFFFAOYSA-N 472.994 5.456 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Br)cc3)n2)cc1C 408694812 MOZZUAFIVDQSIB-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1)c1ccc(Cl)cc1 408696670 DHSOTTUBULYJIH-UHFFFAOYSA-N 496.748 5.390 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408972494 CTBIPLONDKTVCA-SANMLTNESA-N 497.085 5.679 0 40 JKAB Cc1cccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c1 409009219 CAUMVQPNAKVYKF-LPYMAVHISA-N 495.348 5.569 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccc(Br)cc23)C1=O 409127243 CCOXIRNKEWCVRU-JMIUGGIZSA-N 473.367 6.038 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1c(CC)cccc1CC)S(=O)(=O)c1ccc(C)cc1 409141652 WFNHNFPPGAWLDR-UHFFFAOYSA-N 464.631 5.516 0 40 JKAB O=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(COc2ccc(Br)cc2)cc1 409181384 CBZGOBDXLITXCM-UHFFFAOYSA-N 459.339 6.914 0 40 JKAB C[C@@H]1CCC[C@H]2C1=NN(C(=O)COc1ccc(C(C)(C)c3ccccc3)cc1)[C@]2(O)C(F)(F)F 409181638 FGPBTHAYZWSYAP-FTGWLVSGSA-N 474.523 5.277 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O 409214429 XVADRBGVWGEOCH-YSUUHWHMSA-N 466.534 5.207 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 409249710 LBZMZCLOCIVHML-SFHVURJKSA-N 456.995 5.259 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc(C)c1 409255784 ZQFWZBMHGHZXMW-BUVRLJJBSA-N 456.542 5.374 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1cc2cc(Br)ccc2o1 409367011 ZXCIQWVDMMMFED-UHFFFAOYSA-N 485.407 5.821 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C 409367177 IOFNJNNVHNPUGR-UHFFFAOYSA-N 492.685 5.875 0 40 JKAB O=C1S/C(=C/c2coc3c(Cl)cc(Cl)cc3c2=O)C(=O)N1c1cccc(Cl)c1 409384206 CBQBDJREUDWQID-SYZQJQIISA-N 452.702 5.994 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409386706 FVCQNLHXMIOWPJ-UHFFFAOYSA-N 489.012 5.651 0 40 JKAB CCCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4CCCC[C@H]4C(=O)O)CC3)n2)s1 585263652 XWOYAYPIGTVSAD-VQTJNVASSA-N 470.639 5.221 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(CC(=O)O)ccc1O[C@]2(C)CCCNC(=O)c1ccc(Cl)cc1 585266817 QINAVHJGERSIOJ-BOFIJKMZSA-N 471.981 5.185 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)C3CCC3)CC2)C(=O)N1 643579816 LUWOUQZNHIARGS-DEOSSOPVSA-N 454.655 5.122 0 40 JKAB CCN1CCCCCN(C(=O)c2ccc(F)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583393 SISAWDGVAJRMCM-SANMLTNESA-N 488.603 5.604 0 40 JKAB O=C(NCCc1ccccc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643584312 ZWXVLTTUJMUKEO-UHFFFAOYSA-N 499.655 5.125 0 40 JKAB CC(C)[C@H]1Oc2cccc(-c3cccc4c3P(C(C)(C)C)[C@@H](C(C)C)O4)c2P1C(C)(C)C 1772768961 IVUFJBFLMHJRJL-HLNXFCLESA-N 470.574 7.914 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(C)cc2)cc1 793880 SDEUPSBZRRJLET-UHFFFAOYSA-N 478.549 5.033 0 40 JKAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(Cl)c4)c3N2)c1 883995 VTETVVIPAXNDTK-ZWKOTPCHSA-N 485.293 6.111 0 40 JKAB COc1ccc(-n2c(CNc3ccc(Cl)cc3)nnc2SCC(=O)Nc2ccccc2)cc1 900446 FWKCUHLSXKDGOY-UHFFFAOYSA-N 479.993 5.272 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1 1022952 XTNDYXIITLEIGW-UHFFFAOYSA-N 484.002 5.941 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2cccs2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 1353987 DRSFEXQNECWRDD-DEOSSOPVSA-N 496.679 5.509 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(F)cc2)cc1 1365144 YOBQCHJPTUGUNG-DEOSSOPVSA-N 495.620 5.745 0 40 JKAB COc1ccc(C(=O)[C@@H](OC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c2ccccc2)cc1 2078741 ODOAONKMBOJVJJ-MHZLTWQESA-N 499.950 6.382 0 40 JKAB O=C(NC[C@@H](O)c1ccccc1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1 2114667 LILKYPQELFNMGE-HSZRJFAPSA-N 486.369 5.609 0 40 JKAB biogenic COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@H](C)C2 2182437 VPDISRKDKMDDSQ-ZDUSSCGKSA-N 472.969 6.179 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1cccc2ccccc12 2224949 DYUFIDNWUWAHEC-UHFFFAOYSA-N 471.973 5.867 0 40 JKAB COc1ccc([C@H]2SC[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N32)cc1COc1ccc(F)cc1 2269441 XRXYNSXKUCRNLA-XUZZJYLKSA-N 498.963 5.650 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)ccc1OCc1ccc(Cl)cc1 2291401 SITCZBCOIWUAJT-BKUYFWCQSA-N 451.881 5.801 0 40 JKAB CCCSc1nc(SCC(=O)Nc2ccc(C)cc2)c2c3c(sc2n1)COC(C)(C)C3 2445731 DIFLWGZPXIPVSU-UHFFFAOYSA-N 473.689 6.084 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc2-c2cccc(C)c2)cc1 2447341 VETPOEMPNSEQDW-UHFFFAOYSA-N 486.641 6.496 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2-c2ccc(OC)cc2)cc1 2629166 ANIWUCWACKHBOW-UHFFFAOYSA-N 490.585 5.074 0 40 JKAB COc1ccc(N(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2cccc(Cl)c2)cc1 2630974 HRFJRQMMRFNHED-UHFFFAOYSA-N 456.778 6.051 0 40 JKAB Cc1nc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c2c3c(sc2n1)CCC3 2639843 YQEWVIFXXGMTIQ-UHFFFAOYSA-N 477.659 5.702 0 40 JKAB Cc1cc(C(=O)CSc2nnc(Nc3ccccc3F)s2)c(C)n1Cc1ccc2c(c1)OCO2 2639926 ONNZSGQVFXIICI-UHFFFAOYSA-N 496.589 5.591 0 40 JKAB Cc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCCCC3 2686479 BIMQLRQYOWKMNC-UHFFFAOYSA-N 494.016 5.083 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C)c4)n2)Cc2cc(C)ccc2O3)cc1 2716017 IZONXFAKQPVPBY-UHFFFAOYSA-N 497.620 6.586 0 40 JKAB O=S(=O)(Nc1ccccc1C(F)(F)F)c1cccn1-c1ncc(C(F)(F)F)cc1Cl 3128164 WCYYMAWCZXVQSW-UHFFFAOYSA-N 469.794 5.364 0 40 JKAB COc1cccc(Cn2cnc3c(NS(=O)(=O)c4cc(Cl)cc(Cl)c4)c(C)c(C)cc32)c1 3133401 KVDNMOLMIIIGBB-UHFFFAOYSA-N 490.412 5.818 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCC(c2ccccc2)c2ccccc2)c1 3230517 GMARQKLNHGRFEK-UHFFFAOYSA-N 484.621 5.464 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(F)c(F)c1F 3244106 UHYOOGVWRMIFQU-UHFFFAOYSA-N 469.341 5.057 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3cc(-c4ccco4)nc4ccccc34)cc2)cc1 3254735 PQOZBTVYVXMIOS-UHFFFAOYSA-N 476.576 8.227 0 40 JKAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ncc(C(F)(F)F)cc1Cl 3271996 PKVMVSHQYGOECE-UHFFFAOYSA-N 462.811 5.173 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2C)c1 3349350 ZBSPLTDPECYPIP-UHFFFAOYSA-N 470.642 6.579 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1ccccc1OC)N(C(C)=O)c1ccccc1-2 3655217 KEQAABXGICHYDE-DEOSSOPVSA-N 464.591 5.664 0 40 JKAB OCc1cc(OCc2cc(-c3ccccc3)no2)cc(OCc2cc(-c3ccccc3)no2)c1 3844542 MUNYKAKNYPUVNS-UHFFFAOYSA-N 454.482 5.647 0 40 JKAB biogenic CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO[C@@H]4CCCCO4)CC[C@@H]32)C1 8382425 OGICZRVMLYDHFC-YEAAMXHTSA-N 460.655 5.689 0 40 JKAB biogenic,in-vitro CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccccc4)cnc3c2c1-c1ccc(OC)cc1 8386871 WCGYAUBRICMCEG-UHFFFAOYSA-N 471.538 5.156 0 40 JKAB COc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CCCCCCO)cc1F 8407761 DFRKOIWKNLRJKE-SLMZUGIISA-N 468.516 6.168 0 40 JKAB COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)ccc1OCC(C)C 8606531 ATVYBMCROIVRMX-AREMUKBSSA-N 473.529 5.164 0 40 JKAB aggregator O=c1[nH]c(SCc2c(F)c(F)c(F)c(F)c2F)nc(O)c1C(c1ccccc1)c1ccccc1 8694666 HQZPZDAVSOMQQZ-UHFFFAOYSA-N 490.453 5.644 0 40 JKAB CCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc12 8765710 LRQUEXPEGIZCRJ-UHFFFAOYSA-N 462.738 5.679 0 40 JKAB c1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccc6ccccc56)nc4c32)cc1 8766721 MNBLREIPKCDIBI-HHHXNRCGSA-N 476.539 7.384 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1F)c1cccc(Cl)c1 8810231 RESKWUWKIHKVIU-UHFFFAOYSA-N 473.740 5.839 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 8825466 BBWZWFIBIUGSMY-UHFFFAOYSA-N 495.004 5.228 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3s2)cc1 8830479 BXXCHCNAWZTQBS-LJQANCHMSA-N 465.625 5.836 0 40 JKAB aggregator O=C(/C=C/c1ccccc1)Nc1ccccc1C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 9062488 UPKKOBALYVNCFV-XNTDXEJSSA-N 471.498 5.018 0 40 JKAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 9129028 NLZVQDRVTHRQQR-UHFFFAOYSA-N 493.608 5.445 0 40 JKAB CC(C)c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9158115 UCCZDYZTTPGDCO-BKMJKUGQSA-N 491.385 6.544 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(Cl)c(C)cc4O)c3[C@@H]2c2ccc(F)cc2)cc1 9243648 BVLMNNDKUKQQJH-SANMLTNESA-N 491.950 5.680 0 40 JKAB CC(=O)c1oc2ccccc2c1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 9257825 XKVWERDGFHIFFV-UHFFFAOYSA-N 496.976 5.525 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)o1)N1c2ccccc2SC[C@@H]1c1ccccc1 9464417 FSVPUDJYDJOVKU-HXUWFJFHSA-N 463.559 5.848 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(F)c1)N(c1nc2ccc(F)cc2s1)C3=O 9510770 OWQQYJGRGQBFBY-NRFANRHFSA-N 460.461 5.739 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)cc12 9510789 RPCQAXKFSMQNMC-UHFFFAOYSA-N 463.958 5.342 0 40 JKAB Cc1ccc(-n2c(SCc3nc(N)nc(Nc4ccccc4C)n3)nnc2-c2ccncc2)cc1C 9672408 VHRKNZPVGSUEGC-UHFFFAOYSA-N 495.616 5.058 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)Nc2cccc(Cl)c2)c(C)c1 9745999 XHPLQXJFVVRBSW-OAQYLSRUSA-N 464.031 5.020 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(oc3ccccc32)c1=O 9751220 VCXSACOUCTYDRQ-UHFFFAOYSA-N 455.967 5.573 0 40 JKAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)c2ccc(Br)s2)nnc1-c1cccnc1 9814993 SWTGZQXXCOOWNC-UKRRQHHQSA-N 477.453 5.890 0 40 JKAB Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(NCc3ccccc3Cl)n2n1 9882066 NIUPRXHGAXDPNY-UHFFFAOYSA-N 467.964 5.444 0 40 JKAB COC(=O)c1cc(NCc2ccccc2OCc2ccc(Cl)cc2)ccc1N1CCOCC1 9933545 GKNWCYIWFMNINA-UHFFFAOYSA-N 466.965 5.154 0 40 JKAB Cc1cccc(-c2nnc(CSc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)o2)c1 10037366 VHVNFFJAHOSCBD-UHFFFAOYSA-N 452.971 5.172 0 40 JKAB COc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccccc3)nc12 10218467 LEBNAGBIOCONEA-UHFFFAOYSA-N 494.638 5.401 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc(Oc2ccccc2)c1 12311252 PQEKRVPMYBUBAY-UHFFFAOYSA-N 492.572 5.130 0 40 JKAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3c(F)cccc3Cl)n2)cc1OC 12442261 WZVMHYOLPPOOCX-UHFFFAOYSA-N 472.929 5.366 0 40 JKAB O[C@@H](COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCN(c2ccccc2)CC1 12558985 KMFACRWDKSDXLQ-RUZDIDTESA-N 471.428 5.283 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCCC1)c1cccs1 12582741 GUWCQCYHIFQBJF-UHFFFAOYSA-N 476.023 5.445 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 12595325 NDAKPZUJIFSTFA-MRXNPFEDSA-N 485.629 5.066 0 40 JKAB O=C(CSc1nc2ccccc2n1CCc1ccccc1)Nc1ncc(Cl)cc1Cl 12621627 XMKKOAAABBNOPV-UHFFFAOYSA-N 457.386 5.712 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)c1 12645552 QCKFFQNCAGLXRU-OAQYLSRUSA-N 450.608 5.075 0 40 JKAB CCc1ccccc1N(C(C)=O)c1nc(CSc2nnc(Nc3ccc(F)cc3)s2)cs1 12862881 NYPQQLMULJBKKA-UHFFFAOYSA-N 485.635 6.417 0 40 JKAB CCOc1cc(/C=C/C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCCOc1ccccc1 12898854 YETBIZIFDHVWIC-PKNBQFBNSA-N 479.480 5.065 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1c2ccccc2SC[C@H]1c1ccccc1 13002235 CJKOKJURKORVKD-IBGZPJMESA-N 489.578 5.438 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)c1cc(C3CC3)nc3c1cnn3C(C)C)CC2 13101430 DNIRGWLEZURPRN-MUUNZHRXSA-N 496.611 5.695 0 40 JKAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 13129278 QVTVVCWKCTVLOC-MMBGETBOSA-N 492.685 5.653 0 40 JKAB CC(=O)c1ccccc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(Cl)cc1 13141933 SATHOIXZQHLDBG-UHFFFAOYSA-N 498.391 5.626 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)[C@@H](NC(=O)c3ccc(OCC)cc3)C(C)C)cc2)cc1 13145486 NZWWMPMRSGHIIX-SANMLTNESA-N 476.573 5.669 0 40 JKAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2nc3ccccc3s2)ccc1Cl 13146138 XPQBPQYETWWOQQ-UHFFFAOYSA-N 492.409 5.681 0 40 JKAB COc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13496661 PNGYNHWASJFNTF-PMERELPUSA-N 495.623 5.861 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500625 QSYDFCOSGYKCGR-QHCPKHFHSA-N 450.631 5.110 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2ccccn2)cc1 13502362 SHTGPRZVPIRBSD-HHHXNRCGSA-N 471.601 5.313 0 40 JKAB CC(C)c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1 13514295 FCHPHEUBGZCJLH-NFBKMPQASA-N 453.405 6.876 0 40 JKAB COc1cccc2cc(C(=O)Nc3nc(-c4ccccc4)cs3)/c(=N/c3cccc(C)c3)oc12 13895126 GJENDGNZYLOBFO-SGEDCAFJSA-N 467.550 6.358 0 40 JKAB COc1c(C(=O)NC(=S)Nc2cccc(Cl)c2C)cc2ccccc2c1Br 14270014 IHOMMBXLJJOJGS-UHFFFAOYSA-N 463.784 5.700 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1C 14270477 IIKUEFVCSXCAQQ-UHFFFAOYSA-N 468.003 6.061 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)c3)nc2c1 14270708 BTYOPKHZXISSDX-KPKJPENVSA-N 461.974 6.291 0 40 JKAB O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(OCc2ccccc2)cc1 14274158 XCWLODDHHMOWPS-UHFFFAOYSA-N 495.560 5.906 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1nc(-c2ccc3ccccc3c2)cs1 14278150 XEMZRILSIBHZOY-CSKARUKUSA-N 491.399 8.182 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 14291061 FFFOUGZWHFZNSR-IBGZPJMESA-N 484.427 5.722 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 14397644 FREXJLSOFCFGHV-AWEZNQCLSA-N 498.910 5.566 0 40 JKAB C/C(=C\c1ccccc1)[C@H]1C(=O)N(c2ccccc2F)CC(=O)N1c1ccc(Br)cc1 15412577 QKGGPBNYEMOMTL-BRGVFWSASA-N 479.349 5.440 0 40 JKAB CC(=O)Nc1cccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)c1 15501298 JYTRDUHVFZDUNQ-UHFFFAOYSA-N 478.357 5.005 0 40 JKAB O=C(c1ccc(OCCN2CCCCC2)cc1)[C@@H]1c2ccc(O)cc2S[C@@H]1c1ccc(O)cc1 15919389 IKZMTNSYXDOFJH-XTEPFMGCSA-N 475.610 5.776 0 40 JKAB in-vitro Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1ccc(OCc2ccccc2)cc1 16284446 OJZZFKHYKQGEQJ-UHFFFAOYSA-N 484.559 6.713 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1Cl 16312738 UXNHVJVNYDKHTF-UHFFFAOYSA-N 486.000 5.971 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Br)cc4)ccc3o2)cc1 16692007 VLGITZNOYXYXKW-UHFFFAOYSA-N 496.386 5.783 0 40 JKAB CCc1nc2ccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2nc1CC 16695605 FXQGEWPXVPRRPF-UHFFFAOYSA-N 478.902 5.138 0 40 JKAB COc1ccc(NC(=O)[C@H](OC(=O)CCC(=O)c2cc(C)sc2C)c2ccccc2)cc1 16813272 CSZOGHVVLJUHOZ-XMMPIXPASA-N 451.544 5.260 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)cccc2c1=O 18236211 DUNJBDPQNGSDKW-HSZRJFAPSA-N 467.500 5.160 0 40 JKAB COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2Cc2cc(Cl)ccc2OC)cc1 19326883 YQUHLMXFIQODFQ-UHFFFAOYSA-N 481.036 5.643 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3Br)c(Cl)c2)cc1 19932917 DDANJRRYFVQANA-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 20487150 JQMIUEQODFZHNA-LJQANCHMSA-N 452.576 5.073 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 20610426 FMWQFSSHUVCZTN-UHFFFAOYSA-N 469.314 5.118 0 40 JKAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12 21115312 PQGXKRXMKVRZTM-CQSZACIVSA-N 478.574 5.353 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1 22109791 PSICSHZRWVKWDS-UHFFFAOYSA-N 467.820 5.632 0 40 JKAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1C 22274020 ZXZMYPNLRNCYKI-UHFFFAOYSA-N 498.648 5.728 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccc(C)c(Cl)c2)cc1 22277966 OJHZAVJDUPZNOS-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22429517 MPZVHCAKXVOSBW-XMMPIXPASA-N 471.022 5.420 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc(OCC)cc2)on1 27580056 SULMTFHMWWBTLY-UHFFFAOYSA-N 476.554 6.206 0 40 JKAB O=C(Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccccc1C(F)(F)F 27737949 DYIZLGODTPAEGC-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C(\C#N)C(=O)Nc3c(Cl)cccc3Cl)cc2OC)cc1 28941677 AOWWHCHGTSSSSX-SFQUDFHCSA-N 497.334 5.775 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)CCCNC(=O)c2ccc(F)cc2F)cc1 30582479 YVTSJIXOWKWMQR-UHFFFAOYSA-N 493.554 5.663 0 40 JKAB O=C(CSc1nc2ccccc2s1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 32124817 YIOXXURHZYKJJL-UHFFFAOYSA-N 493.679 5.897 0 40 JKAB Cn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(Br)cc1 32604906 OKRKVVQSFDENAJ-UHFFFAOYSA-N 472.195 5.282 0 40 JKAB COc1ccc(-c2noc(-c3ccccc3NC(=O)c3ccccc3Br)n2)cc1 32623745 XXBHEDXSUDXRDK-UHFFFAOYSA-N 450.292 5.427 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=O)COc4ccc(Cl)cc4-n4cnnc4)c3)nc2c1 32646820 WYWVMYWSCZPMRP-UHFFFAOYSA-N 459.893 5.055 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(Cl)cc4)sc3c2)c1 33000685 MABBRMVWJJXACB-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB COc1ccc(CNC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3[nH]nc(-c4ccccc4)c23)cc1 33085610 QDXCLVNQNNHIMM-UHFFFAOYSA-N 494.551 5.248 0 40 JKAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4cccc(Br)c4)CC3)ncn2)cc1 33311995 IDQNIBDSALVZHO-UHFFFAOYSA-N 495.421 5.127 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCc2nc3ccccc3s2)cc1Cl 33502998 IGTJWNGISIBFRD-PDGQHHTCSA-N 481.986 6.228 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCc1ccc(Cl)c(Cl)c1 33692537 MTZWHMZQECBALL-UHFFFAOYSA-N 450.435 6.908 0 40 JKAB COc1ccc2c(c1)[C@H]1NC(=S)N(c3ccccc3)[C@@](C)(O2)[C@H]1C(=O)Nc1ccc(C)cc1C 33703471 RZTXUFHGIGHWPQ-OASJLCFRSA-N 473.598 5.111 0 40 JKAB CCCCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N=C2O)cc1OC 34721101 SZECOOHQRQLOMV-GDNBJRDFSA-N 463.317 5.688 0 40 JKAB Cc1ccc([C@H]2Sc3nc(O)sc3[C@@H]3c4cc(Br)ccc4OC(=O)[C@@H]23)o1 34956193 ZAIUYIMMBWRWTH-MGPQQGTHSA-N 450.335 5.027 0 40 JKAB Cc1ccc(Nc2c(-c3cc(Br)ccc3O)nc3cnccn23)cc1Br 35622721 CQFQVRGGAYDRJZ-UHFFFAOYSA-N 474.156 5.679 0 40 JKAB CC(=O)O[C@@H]1CC(=O)[C@H](C)[C@@](C)(/C=C/C(C)=C/Cc2c(O)c(Cl)c(C)c(C=O)c2O)[C@H]1C 38471421 ACSLMZYXJATICN-YYRYUDPRSA-N 462.970 5.100 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)n1Cc1ccccc1 40159125 WWJSZNCKZYGANY-HNNXBMFYSA-N 487.412 6.321 0 40 JKAB COc1cccc2c(Nc3ccc(OC(F)(F)F)cc3)cc(C(=O)N3CCSCC3)nc12 49003032 MHUDUJDEIMJDOD-UHFFFAOYSA-N 463.481 5.075 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)[C@@H](C)C1 59483588 ZUVQEDRTZMBCRG-PMACEKPBSA-N 462.663 5.971 0 40 JKAB Cc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3NC(=O)c3ccccc3)c(O)n2)c1C 64774729 UWZPRULJAFROMP-GOSISDBHSA-N 499.596 5.233 0 40 JKAB CN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)c1cccc(Cl)c1 67689409 WXVLKCLXEUAYGR-UHFFFAOYSA-N 484.408 5.507 0 40 JKAB CC(=O)NC1(c2noc(CCC(=O)N(c3ccc4[nH]ccc4c3)[C@H](C)CC(C)C)n2)CCCCCC1 68842773 HHFYEXMMOMBMSH-HXUWFJFHSA-N 493.652 5.637 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCN(c2nc(-c3ccccc3)c3ccc(Cl)cc3n2)CC1 79060775 FAGUUFANOSXQOG-UHFFFAOYSA-N 463.368 5.566 0 40 JKAB Cc1c(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)ccc2c(-c3ccccc3)cc(=O)oc12 100765772 QWADFNNXNMEPJP-TYKWCNGQSA-N 491.584 6.005 0 40 JKAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2 100908670 TYWZRLHHHOWDNX-ZVDOUQERSA-N 492.366 5.097 0 40 JKAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 102253957 QVNUUWHYFXYWLC-SOUVJXGZSA-N 497.842 5.668 0 40 JKAB O=C(O)c1cccc([C@@H]2Nc3ccc(OCCNc4ccccn4)cc3[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)c1 102764772 RWPIEFXATPULIT-VWSCNBKHSA-N 455.558 5.567 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)c1C 103083364 NTICZQPTDSJHKX-SILNSSARSA-N 482.605 6.586 0 40 JKAB Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)c1C 104163689 FGCHGSXDUVWBTR-DEQYAXRXSA-N 473.998 5.255 0 40 JKAB CCOc1cc(/C=C2/SC(Nc3ccc(C)cc3)=NC2=O)ccc1OCc1ccccc1Cl 107937441 PIUPMBCXSQTTMR-BUVRLJJBSA-N 479.001 6.709 0 40 JKAB CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccccc1Cl 108920014 UWCXQUMDAQOTIS-UHFFFAOYSA-N 481.061 5.811 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118913269 UVZUFUGNHDDLRQ-JYVSYNMJSA-N 490.772 9.253 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 222520793 ALTYUNYJHVSGBR-LJAQVGFWSA-N 484.640 5.327 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCC3)ccc2Cl)c1 222562023 PZCFTDXLYYNPGV-UHFFFAOYSA-N 467.056 5.163 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 222657069 QHNYPRCKGGMMPT-NRFANRHFSA-N 467.462 5.726 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 223134593 GPFOVZOVBBTILX-QFIPXVFZSA-N 468.638 5.059 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCC2 223173199 HPYUESYPGJMKET-GOSISDBHSA-N 483.033 5.286 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 223270883 JZFVFYBZLSRJRU-DEOSSOPVSA-N 485.411 5.148 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 223290435 YWYPEWDIUMLROQ-RBJSKKJNSA-N 472.629 5.237 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)ccc1C 223351474 PFEPZTFRUAMJSX-VWLOTQADSA-N 479.020 5.112 0 40 JKAB O=C(NCc1cccnc1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223427393 UBIIZGZLMKRFEI-GDLZYMKVSA-N 498.026 5.754 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223744157 YHCZZSAZKFMDFE-CJFMBICVSA-N 497.010 5.413 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223744217 YHCZZSAZKFMDFE-NBGIEHNGSA-N 497.010 5.413 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)c(C)c1 224051864 ZCJWDYVASWNDQB-NDEPHWFRSA-N 472.629 5.157 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 224063831 HHZCKPGBXQCUMW-UHFFFAOYSA-N 474.557 5.296 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224078708 JGIDWGLWWCPUNU-IBGZPJMESA-N 459.055 5.092 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224124013 RLKRZCAKLQPGFI-SFHVURJKSA-N 491.495 5.323 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccc(-c2ccccc2)cc1 224221902 XOGGAIVHKALROQ-UHFFFAOYSA-N 496.582 6.043 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)c1 224229434 YIBSYZIIAHKKLS-RPWUZVMVSA-N 479.436 6.665 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224264810 DRMYERFEVSCZQB-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224282331 NSFGLVVVZQDFFQ-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Cl)cc1 224458470 UQDBPLVJBXHZJG-DNQXCXABSA-N 460.990 5.711 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(C)cc3)o2)c1 224527547 HHGLHSNRAACACW-DQEYMECFSA-N 473.623 6.320 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2OC)cc1 224577243 BHNKEHCRLUJYBI-LOSJGSFVSA-N 456.571 5.067 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 224612599 GRADUQSDCBGIAI-DHIUTWEWSA-N 491.414 5.518 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1cc(C)cc(C)c1C 224616375 BRFVUWSGDNPQPI-UHFFFAOYSA-N 486.656 6.169 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(Oc2ccccc2)cc1 224629156 OUGSVUGEZNZFGC-NSOVKSMOSA-N 489.604 6.237 0 40 JKAB COc1ccccc1N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)S(C)(=O)=O 224742405 LWBHCMNZLMPSOP-UHFFFAOYSA-N 486.593 5.166 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224810962 HUQYRLCRJFWKIR-HXUWFJFHSA-N 471.041 5.708 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 224906500 QDUFZRKZZTXZFR-OAHLLOKOSA-N 471.425 5.309 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)ccc1F 224909224 FXKWFQAFSMSBBD-WUFINQPMSA-N 478.596 6.650 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)ccc1F 224909768 CQMGCANSNZYQAL-BJKOFHAPSA-N 496.032 7.104 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 224912975 RQRVKTNRZIRQSX-CYBMUJFWSA-N 492.230 5.623 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1Cl 224950964 LVGNDEYENWQXBS-FGZHOGPDSA-N 496.061 5.785 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2-c2ncc(-c3ccc(Cl)cc3)o2)cc1OC 224958882 BIWLBANCIQPRDC-UHFFFAOYSA-N 462.933 5.652 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1Cl 224968654 UURKPHGZNDOTOS-ZEQRLZLVSA-N 476.005 5.166 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225050982 VUSKAZOJMONBAB-NSOVKSMOSA-N 496.684 5.413 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)C 225114449 HRTPSIHIWZIPRV-AREMUKBSSA-N 497.466 6.009 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1 225121912 NYVIUONLQQHWGZ-HHHXNRCGSA-N 464.650 5.754 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)cc1Cl 225122878 ADBWQODENATXGE-XZOQPEGZSA-N 482.053 5.889 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 225147651 VQPUJCLOUZMYHE-RUZDIDTESA-N 455.042 5.837 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225157891 LNJUFPWYIHDUCI-SFHVURJKSA-N 465.421 5.486 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 225158360 UMZRECODCCOWTN-QHCPKHFHSA-N 479.423 5.931 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 225213352 VOCOZAOXVYSFBW-HHHXNRCGSA-N 466.641 6.138 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225236632 OZPZAQDZXJAKOO-YADHBBJMSA-N 460.593 5.680 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225289881 DAWGZLLNWOGFOB-PMERELPUSA-N 498.667 5.771 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1 225350285 WEPDIQCBDRVGCI-SXOMAYOGSA-N 468.626 6.145 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1 225360482 AAWZKGKNLAPNOD-LJAQVGFWSA-N 470.657 5.792 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225401763 SLCCEGHXAGUHNG-LEWJYISDSA-N 452.639 5.257 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 225431937 BUAPKGREHXJJGB-AREMUKBSSA-N 497.466 6.092 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1cc(C(=O)N2CCC(Cc3ccccc3)CC2)[nH]n1 225546001 QOPYGPQMPJGEHH-UHFFFAOYSA-N 460.578 5.743 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)cc(C)c1Br 225548503 NDXNAWFCEFVITD-QGZVFWFLSA-N 495.845 5.040 0 40 JKAB FC(F)(F)c1cccc(C2(NC(=S)Nc3ccc(Br)c(Cl)c3)CCCC2)c1 225859742 ZMNDMNREOVPGIS-UHFFFAOYSA-N 477.777 6.877 0 40 JKAB Cc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975091 AHBITNGJDPZDJS-QGZVFWFLSA-N 458.075 5.473 0 40 JKAB CC(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)C[C@H](Cc2ccc3ncccc3c2)C1 257252796 JWECMAHPFZYSBP-XMMPIXPASA-N 463.581 5.065 0 40 JKAB COc1ccccc1[C@@H]1CN(C(=O)c2ccccc2Nc2ccccc2)C[C@]12CCCCC(=O)N2 257301928 SAPHKFRZJJFAGP-PWUYWRBVSA-N 469.585 5.107 0 40 JKAB CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2O[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C[C@@H]2C1 257310328 UEQNCYDTBRJGRX-CVEIBUCKSA-N 493.044 5.109 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NC3CCCCCC3)n2)C1 260708067 DAOTZCUROBACRY-FQEVSTJZSA-N 478.710 5.285 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1 408547822 NKNUZMZLNUQGNE-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl 408564538 ZFXZKSZJTXYENP-UHFFFAOYSA-N 483.348 5.259 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 408579908 LHUYXSMTUJVYCD-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 408593527 AQIAEURZQHMIHF-UHFFFAOYSA-N 489.439 5.296 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 408622881 NVXNFIMRSBMLPS-UHFFFAOYSA-N 487.021 5.578 0 40 JKAB CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)c2ccccc12 408634631 SRRRFIPIUBHDCR-MOSHPQCFSA-N 452.919 6.160 0 40 JKAB CSc1nc(N2CCCC2)c2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)sc2n1 408636035 KSCYHEQNGLIOAD-UHFFFAOYSA-N 472.945 5.938 0 40 JKAB O=C(COC(=O)CN(Cc1ccccc1)Cc1ccccc1)Nc1cccc(Cl)c1Cl 408671094 SPZZWCZYZAXVID-UHFFFAOYSA-N 457.357 5.178 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccc(C)c(C)c5)cc4)c3)C(=O)[C@@H]2C1 408687721 VIJCDKWYXYFSSK-KAYWLYCHSA-N 480.564 6.194 0 40 JKAB O=C(Nc1ccccc1Cl)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1 408696836 CKERHZKROVCBCF-UHFFFAOYSA-N 453.727 5.603 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1S(=O)(=O)NC(C)C 408701314 WDEKJEPQJLFSET-UHFFFAOYSA-N 488.993 5.470 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408702149 KCLWMDRWBOZJGX-UHFFFAOYSA-N 483.033 5.424 0 40 JKAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(Cc2ccccc2)c2ccccc12 408813106 FEPQXRDJTVXPBR-UHFFFAOYSA-N 458.558 5.051 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)o1 409007288 OXNRJCVINJEMSB-VIFPVBQESA-N 493.199 6.554 0 40 JKAB O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1cc(C(F)(F)F)ccc1Cl 409007452 QDDBVTNGDMSOLV-UHFFFAOYSA-N 497.926 5.930 0 40 JKAB CCOc1c(Br)cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OC 409008046 VFDNJFCYOCWKOT-AQTBWJFISA-N 462.365 5.135 0 40 JKAB CCOC(=O)c1c(-n2c(C)cc(/C=C3/SC(=O)N([C@@H](C)CC)C3=O)c2C)sc(C)c1C 409016040 UESNFSMRDKFGTK-HWQJWEFDSA-N 460.621 5.784 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(C)c2)c1 409107198 QWYDMIVJDRDMAZ-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CCc1ccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 409116215 OTTXCLIRSRHLEG-UHFFFAOYSA-N 475.224 6.965 0 40 JKAB CCCc1sc2nc(SCCOc3ccc(C)cc3)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409121209 XDOPVMHTYMESHE-UHFFFAOYSA-N 494.682 6.586 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C)cc1 409144682 ZUBFOOGWXACHTO-DEOSSOPVSA-N 482.001 6.043 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 409194678 QOCILLGKCIHOLJ-BGFDYXISSA-N 473.912 5.702 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(OC)c2)C1=O 409239189 GWAHPFKSULHYFH-DEDYPNTBSA-N 461.967 5.309 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)N1c1ccc(Cl)cc1 409242213 VOLKCYODNNSEDO-BUVRLJJBSA-N 489.358 6.823 0 40 JKAB COC(=O)c1cc(-c2ccc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)o2)ccc1Cl 409362176 SQHFHCQZFBAOSA-ODLFYWEKSA-N 474.321 6.281 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)c(C)c1 409389164 GMDJJTKBTSDQLL-UHFFFAOYSA-N 485.005 5.034 0 40 JKAB O=C(CSCc1c(F)cccc1Cl)NCCSCc1ccc(Cl)c(Cl)c1 409409360 OBNJMYKXMXCFHY-UHFFFAOYSA-N 452.831 6.069 0 40 JKAB COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1=CC2=CN(C)CC2=C1 575319538 BNKOTHLCKZXPNE-UHFFFAOYSA-N 485.346 5.902 0 40 JKAB Cc1ccc(CSc2nnc3n(CCC(C)C)c(=O)c4ccc(C(=O)NCC(C)C)cc4n23)cc1 575616532 QXXZYUTXMPYMND-UHFFFAOYSA-N 491.661 5.077 0 40 JKAB CCN1CCCCN(C(=O)c2c(F)cccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643561854 CHGFEHBBLOVVRU-GGAORHGYSA-N 456.533 5.053 0 40 JKAB C[C@H](c1ccccc1)N(C)P1O[C@H]2CC[C@@H]3CCCC[C@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1 2356096461 XSMQWBRTPGYQTF-BRVGROFHSA-N 469.650 8.123 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 674426 AEYVVCPIKFJJFH-UKRRQHHQSA-N 460.334 5.287 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3)c(=O)[nH]c2c1C 880407 GNYWZFXWCBFDJS-UHFFFAOYSA-N 455.514 5.108 0 40 JKAB Cc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 1331634 SXZONXSXCDVLCZ-MUUNZHRXSA-N 468.622 5.686 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374118 CYDCYRRCIPQJKI-XMMPIXPASA-N 458.610 5.122 0 40 JKAB O=C(Nc1ccc(F)cc1)c1ccc(OC(=S)Nc2ccc(I)cc2)cc1 1444700 XENKUXXAIVFYHC-UHFFFAOYSA-N 492.313 5.458 0 40 JKAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3scc(-c4ccc5ccccc5c4)c3c2=O)cc1 1789790 DNJOAPBNXZYOQK-UHFFFAOYSA-N 483.549 5.094 0 40 JKAB O=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1cc(-c2ccccc2)nc2ccccc12 1836120 GMNAGFDOOXYVIH-UHFFFAOYSA-N 453.501 6.731 0 40 JKAB COc1ccc(-c2oc3ccc(C)cc3c(=O)c2OCC(=O)Nc2ccccc2C(F)(F)F)cc1 1951702 RBRKQBABSQEEME-UHFFFAOYSA-N 483.442 5.813 0 40 JKAB Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(Cl)cc1Cl 2059678 VSPFNBCTCIRXJF-UHFFFAOYSA-N 452.453 7.717 0 40 JKAB COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[C@H](C(C)(C)C)C3 2066425 GRJUZZQNDHZGKZ-HNNXBMFYSA-N 456.633 5.172 0 40 JKAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1C 2092228 GMDAQESKSSXZEL-OAQYLSRUSA-N 451.519 5.109 0 40 JKAB biogenic Cc1cc(C)c(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OCc4ccccc4)c3c2)c(C)c1 2184855 LMKVRALHABWRPZ-UHFFFAOYSA-N 463.555 5.824 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc(NC(=O)c4ccco4)c(Cl)c3)o2)cc1Cl 2201301 XOXWNBBOVSCUFY-UHFFFAOYSA-N 455.297 6.659 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2c(C)cc(Br)cc2C)cc1 2204833 AKUYWDYFLFVINX-UHFFFAOYSA-N 479.374 5.530 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2218929 WBCXEPURUQMDAM-HSZRJFAPSA-N 486.524 5.999 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)c1ccc2ccccc2c1 2225581 RVCXCXJCGRGUCD-UHFFFAOYSA-N 455.539 5.627 0 40 JKAB Clc1ccc(OCc2nnc(SCc3c(Cl)cccc3Cl)n2Cc2ccco2)cc1 2347859 ULUNEPCMMHVEPU-UHFFFAOYSA-N 480.804 6.751 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)cc1 2363355 DHODFMYZHYJPGI-KRWDZBQOSA-N 481.021 6.484 0 40 JKAB Fc1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)n(Cc5ccccc5)c4ncn3n2)cc1 2368437 ZCQUQYOCGQBPMG-UHFFFAOYSA-N 495.561 7.267 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c1C 2624270 JNTANXPZLUUWSC-IBGZPJMESA-N 475.614 5.046 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5Cl)CC4)ncnc32)cc1 2715168 JVNDAGAZBOOJIN-UHFFFAOYSA-N 496.014 6.076 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3011192 QUBKKQXPUFMNSH-RDTXWAMCSA-N 464.831 5.178 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3011210 SBDHIIFOXBQSEY-KSSFIOAISA-N 499.276 5.831 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 3201908 ASMNBAJVIUYTGZ-CQSZACIVSA-N 494.922 5.751 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl 3290601 ZIPQSHZCDSLUPK-UHFFFAOYSA-N 464.827 5.128 0 40 JKAB CC(C)(C)NC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1 3294247 IYXIQMDURQBFRU-UHFFFAOYSA-N 469.661 5.176 0 40 JKAB COc1ccc(C(C)=O)cc1COC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 3350356 WUSWXEGXJWVNKD-UHFFFAOYSA-N 471.509 5.487 0 40 JKAB C[C@@H]1CCc2c(C(=O)OCC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)csc2C1 3396174 QBOFWLTZCICAMD-OAHLLOKOSA-N 455.963 6.114 0 40 JKAB Cc1cc(Br)cc(Cl)c1OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 3414091 MJKFIPLEVKTDIA-UHFFFAOYSA-N 469.722 5.329 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)NCc2cccc(C(F)(F)F)c2)c1 3434680 JYTUTGMHQFBOCU-UHFFFAOYSA-N 463.477 5.020 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc(-c2ccccc2)cc1 4427912 DCTHVABPXBXZAA-UHFFFAOYSA-N 460.558 6.960 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)S[C@H](c2ccccc2)C[C@@]1(O)c1ccccc1 5495831 FYUJQPOIMOOAFC-GCRMGGTCSA-N 450.603 6.993 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3c(C)cccc3C)nnc2-c2ccccc2O)cc1 6280276 CKOIKLNVGBBOGV-LJQANCHMSA-N 458.587 5.684 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(NC(=O)Cc4cccc5ccccc45)cc3s2)c(C)c1 8438425 ZYKQUZCYSYUUDC-UHFFFAOYSA-N 482.674 7.848 0 40 JKAB O=C(c1cccnc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 8444303 DREAZDBEZRPZSW-SPRIRYNYSA-N 462.380 6.825 0 40 JKAB Cc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(Oc5ccccc5)cc4)n3n2)cc1 8601459 GGBXVRHVGVDSSC-UHFFFAOYSA-N 490.610 5.080 0 40 JKAB aggregator CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3C(=O)N(Cc4ccccc4)C4=CCCC[C@@]4(C)[C@@H]3CC[C@@]21C 8622508 SJGAHRFDJFTJAT-BNWIOFOYSA-N 475.761 8.624 0 40 JKAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)cc1 8757021 AFKVTGAUBNSAMZ-UHFFFAOYSA-N 490.003 5.785 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)cc1Cl 8831934 NVQRMNNWCSJDKX-UHFFFAOYSA-N 461.732 7.024 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccc(Br)cc2)cc2ccccc2c1Br 8833234 BIPHLDKLKGRVBV-UHFFFAOYSA-N 494.208 5.500 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)cc3O)nc2c1 8835142 VBEGWCSVFREOTR-UHFFFAOYSA-N 489.597 5.924 0 40 JKAB FC(F)(F)c1cnc([C@@H](c2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)c(Cl)c1 8873761 IVIRWGHDUNXTNX-LJQANCHMSA-N 465.327 7.711 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cccc(C(F)(F)F)c1)N(C(=O)C1CCCCC1)CC2 8878715 JHFIVIIIRDUOSW-JOCHJYFZSA-N 477.523 5.808 0 40 JKAB Cc1ccccc1-c1nc2cc(NC(=O)COc3c(Cl)c(C)c(Cl)c(C)c3Cl)ccc2o1 8899865 QVYQKAGVMRTEHN-UHFFFAOYSA-N 489.786 7.398 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1cccc2ccccc12 9045784 VIQISXNXRTZIHO-VWLOTQADSA-N 499.592 5.546 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc2c(Cl)cccc12 9063976 DALYJZWKBJWHBQ-UHFFFAOYSA-N 456.958 6.163 0 40 JKAB Clc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2cccc(Cl)c2)cc1 9124029 JMRMOZTZLVVDOD-UHFFFAOYSA-N 452.370 6.410 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1Sc2nnc(-c3ccccc3)n2NC12CCCCC2 9189614 AXFAOKCPWPCBNB-GOSISDBHSA-N 473.524 5.323 0 40 JKAB biogenic CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)c1 9217454 BNFQTBJRZXLXAT-GOSISDBHSA-N 479.627 5.345 0 40 JKAB O=C(COc1ccc(C2SCCCS2)cc1)OCC(=O)c1ccc(Br)cc1 9245626 KBVIOLZTHWHDOI-UHFFFAOYSA-N 467.406 5.123 0 40 JKAB CSC1=NC2(CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)N=C1c1ccc(Cl)cc1 9300113 QYRKXZAKOXFFLP-UHFFFAOYSA-N 490.094 5.383 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccccc2Cl)cc1 9308391 DLPOVZVCFJFFRM-UHFFFAOYSA-N 493.032 6.334 0 40 JKAB O=C(CSCc1ccccc1)Nc1nnc(SCc2ccc(Br)cc2)s1 9391107 UAIBWQZBVXUUPC-UHFFFAOYSA-N 466.451 5.465 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1 9408996 PRCTYOUIIJAJAO-SANMLTNESA-N 457.530 5.690 0 40 JKAB Cc1ccccc1CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1 9413327 TUMIGVIBAGWZBR-UHFFFAOYSA-N 472.639 5.546 0 40 JKAB Cc1cc(C)c2c(CC(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)coc2c1 9430878 NPIIECBGGKKANN-UHFFFAOYSA-N 472.610 6.101 0 40 JKAB Cc1ccc(C(=O)CCC(=O)Nc2cc(S(=O)(=O)Nc3ccc(C)cc3C)ccc2C)cc1 9492792 DZMQSPFROQATCG-UHFFFAOYSA-N 464.587 5.323 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1ccccc1C(=O)NC1CC1 9548718 UMTVMZSKDGRYPQ-UHFFFAOYSA-N 469.566 5.632 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H](Sc1ccccc1)c1ccccc1 9680328 GXPVXZXOLRVVKU-OAQYLSRUSA-N 481.624 5.416 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N[C@@H]2CCCc3ccccc32)n1-c1ccc(F)cc1)N1CCCCC1 9729413 NWLWQQCGWZXLEL-YADARESESA-N 493.652 5.239 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 9881578 KWHZXGXAAWCVFL-VQTJNVASSA-N 495.668 6.025 0 40 JKAB COc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)Nc4ccc(C)cc4)sc3n2)cc1 9910418 PFIWRGOLBFYJPL-UHFFFAOYSA-N 455.539 6.375 0 40 JKAB Cc1ccc(-c2nc(NCc3ccccc3Cl)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1 9934890 LSLATWTXDGDKAM-UHFFFAOYSA-N 452.967 5.064 0 40 JKAB COc1cccc(-c2nc(CSc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)cs2)c1 10058734 VJMBVXQLXLQCHX-UHFFFAOYSA-N 491.642 5.515 0 40 JKAB O=C(CCS(=O)(=O)c1ccccc1)N(Cc1ccccc1)c1nc2c(Cl)cccc2s1 10187499 OJCDGKCZJKZLCE-UHFFFAOYSA-N 471.003 5.347 0 40 JKAB CC(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)c1 10253357 RHIVSAMSBWEJPC-UHFFFAOYSA-N 452.557 5.103 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)cc1C 10337930 VPTAPYGOJPVZDZ-UHFFFAOYSA-N 499.032 5.373 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)c1 12274483 LSHAWDYFUAQRTN-UHFFFAOYSA-N 489.919 5.307 0 40 JKAB Cc1ccc(-c2c/c(=N\[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3cc(Cl)ccc3o2)cc1 12374450 SKDDSZRDYGMPIL-SWWPGYFCSA-N 456.929 6.140 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2OC)C(=O)c2ccco2)c1 12479111 ODOXLBUJASOFGH-AREMUKBSSA-N 476.573 5.129 0 40 JKAB COc1cc(CN(C)C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)ccc1OC(F)F 12549060 HDWHPJUCJBMCGO-UHFFFAOYSA-N 463.484 5.422 0 40 JKAB CCN1CCN([P@](=Nc2ccccc2Cl)(c2c(C)cn(-c3ccccc3)c2C)C(C)(C)C)CC1 12559152 QABVASJZRRORDZ-UUWRZZSWSA-N 497.067 7.257 0 40 JKAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)NC(c1ccccc1)c1ccccc1 12562953 HFTKAUSRAHTCHR-UHFFFAOYSA-N 474.557 5.454 0 40 JKAB Cc1cccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2[C@@H]2CCCC[C@@H]2C)c1 12620186 CYJJTLOQEMFULT-WMZHIEFXSA-N 460.672 7.421 0 40 JKAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cc1F 12644215 JDYONGHTZSOZPD-MRXNPFEDSA-N 474.005 5.165 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(CC)cc3)=Nc3ccc(Br)cc32)cc1OCC 12707566 IGCLHKISDZTBDM-UHFFFAOYSA-N 492.417 6.243 0 40 JKAB COc1ccccc1NC(=O)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)C(C)(C)O2 12875627 IJFOOKWCMAPMLJ-UHFFFAOYSA-N 450.922 5.305 0 40 JKAB CCOc1cc(/C=C2/C(=O)Nc3ccccc32)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 13063230 ACCKGWICAZSFEI-UDWIEESQSA-N 482.458 5.614 0 40 JKAB CN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 13163861 UAXWTSUNRKIKSF-UHFFFAOYSA-N 458.996 5.052 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498078 CRKGQQZQEHUTOA-SANMLTNESA-N 480.605 5.267 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1 13499251 AXZLIOMLHYABIS-AREMUKBSSA-N 476.669 5.868 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)cc1)S(=O)(=O)c1ccccc1 13584953 HJMGDAPBHRYPIW-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB Cc1ccccc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 13676709 CCIIZOZPEZUSHX-HXUWFJFHSA-N 499.076 6.019 0 40 JKAB Cc1cc(OC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3 13748883 ZNBDAHCFFKRFLK-HHHXNRCGSA-N 497.547 5.553 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccc(F)cc4)nn32)cc1 13759104 UETQRXNBFSBUPR-PQDYJZNUSA-N 469.520 5.224 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2 14269653 RMOFAFMPCXLHJR-UHFFFAOYSA-N 467.388 5.464 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(F)cc1F 14270106 FFDXYAGOZQBMFQ-ZZXKWVIFSA-N 453.297 6.058 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1ccc2c(c1)OCCO2 14274064 HKPKHOCJKMWPJV-UHFFFAOYSA-N 483.908 5.185 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cccc2c(Cl)cccc12 14274665 WDTHVQQJXFIOCN-UHFFFAOYSA-N 475.932 6.567 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 14411524 MQYNQTFJVBAQEX-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nc(/C=C/c3cccs3)n[nH]2)c1 14809632 HYRVHFFBKBMXAX-VAWYXSNFSA-N 475.599 5.328 0 40 JKAB c1ccc(Cn2ccnc2Sc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1 15356837 IDBJVVMOPDMVDS-UHFFFAOYSA-N 499.665 5.587 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4sc5ccccc5c4Cl)c3)oc2c1 16348530 VEIJDTJXMOKAMI-UHFFFAOYSA-N 453.350 7.577 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 16479250 XKRSRAPXGULHJO-VWLOTQADSA-N 485.436 5.740 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1 16610527 IIMXBXXCZFDYRD-LJQANCHMSA-N 464.569 6.413 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 16750492 PGEMSBNGVFEGEA-BWKNWUBXSA-N 461.558 5.476 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(F)c(Cl)cc2Cl)cc1 17366590 NICJRQOYYXLYMP-UHFFFAOYSA-N 467.349 5.206 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 20012780 SIQNYLZUAWIASX-JOCHJYFZSA-N 496.698 5.402 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccccc1 20110211 JJFJCRXWJBMCPS-SANMLTNESA-N 491.012 5.969 0 40 JKAB O=C(CSc1nnc(-c2cc3ccccc3o2)n1Cc1ccccc1)Nc1ccccc1O 20193768 QILFNGVCZNYBCT-UHFFFAOYSA-N 456.527 5.176 0 40 JKAB Cc1cc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)ccc1Br 20239792 OYAZUMGKXLYMOM-XMMPIXPASA-N 481.415 5.784 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1C(=O)NCc1cccnc1 20241993 PLJUTTVDRGZPGH-UHFFFAOYSA-N 460.386 5.190 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccccc3Cl)o2)C(=O)N1CN1CCN(c2ccccc2)CC1 20266130 SPRJTHVYQFCXCX-XQNSMLJCSA-N 479.989 5.416 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)c3nc(-c4ccc(C)cc4)cc(C(F)(F)F)c23)cc1 20439891 QHIBJQFRMJEKQY-UHFFFAOYSA-N 459.471 7.090 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)N[C@@H](C)c3ccccc3)cc2c1 20448238 QLFPTPMCNBPDGZ-SFHVURJKSA-N 494.638 5.534 0 40 JKAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 20459901 IYUJFTUSIWGIOK-OAQYLSRUSA-N 493.412 5.899 0 40 JKAB COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1F 22073695 GRSRZFVRVZGERG-IHAPDJFTSA-N 458.017 6.761 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1 22109867 PFOFAGQFTDOJJO-UHFFFAOYSA-N 467.422 5.921 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)ccc1OCc1ccccc1Cl 22110000 LMUBTCAJHMHZBI-UHFFFAOYSA-N 452.967 5.592 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccccc1 22523421 MHEJBUZGTHNONO-GGXMVOPNSA-N 472.654 6.021 0 40 JKAB CN1CCN(CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@@H]3[C@H]2c2ccc(Cl)cc2)CC1 22918366 ZGYQVMZTTCMRKW-WKTQQXIRSA-N 497.470 5.364 0 40 JKAB O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc2c(Br)cccc12 26124127 GIBRCORAFNCPJK-UHFFFAOYSA-N 461.294 5.728 0 40 JKAB Brc1ccc(-c2cn3cc(-c4ccc(Br)cc4)n4c3c2CCCC4)cc1 27027275 BBINRSUYRGQHSY-UHFFFAOYSA-N 470.208 6.936 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 30848590 QOYNZEYWSGCVKU-UHFFFAOYSA-N 497.831 5.501 0 40 JKAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)COc1ccccc1OCC 32611290 AYECVDYYWXQTAM-UHFFFAOYSA-N 469.559 5.407 0 40 JKAB Fc1cccc(-c2nc3c(-c4ccc(Cl)cc4)cnn3c3c2CCCCCCCCCC3)c1 35323961 OYYWMABLUSHMRM-UHFFFAOYSA-N 462.012 8.075 0 40 JKAB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)ccc1OCc1ccccc1Cl 36612598 MEYSPSMKGGOEGD-VWLOTQADSA-N 491.975 5.503 0 40 JKAB O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OC(F)(F)F)cc1 39145710 BQTSAOSBQOAEAK-JOCHJYFZSA-N 471.431 5.640 0 40 JKAB O=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1cc(Br)ccc1Cl 39723911 ATXREYIGWZHSDP-UHFFFAOYSA-N 475.220 6.152 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1c1cccc(Cl)c1 39860597 BFLLEXKKWSOEPI-VCHYOVAHSA-N 450.730 7.148 0 40 JKAB Cc1cc2nc(COc3cc(NC(=O)c4ccc(Cl)cc4Cl)ccc3C)cc(=O)n2o1 41089664 NOMWPPGAOALVKS-UHFFFAOYSA-N 458.301 5.042 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cccc(C)c3C)cc2)cc1 44803120 DVCFMQDODKAFKF-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB Cc1ccc2c(Nc3ccc(Br)c(C)c3)c(C(=O)N3CCC[C@@H](C)C3)cnc2n1 49005358 HVBUXTWOJRLYDI-CQSZACIVSA-N 453.384 5.625 0 40 JKAB C[C@H](Cc1cccs1)N(Cc1ccc(Cl)cc1)C(=O)Nc1cccc(Cn2cccnc2=O)c1 57265245 CBDQISKLPYBXNE-LJQANCHMSA-N 493.032 5.672 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 57428397 BWMQCBIYWRHEBD-UHFFFAOYSA-N 462.383 5.485 0 40 JKAB COc1cc([C@@H]2NN=C(c3ccccc3)S2)cc(Br)c1OCc1ccccc1 59409185 PDRCPGZNJRWTID-JOCHJYFZSA-N 455.377 5.734 0 40 JKAB COC(=O)CCNC(=O)/C=C/c1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1 62715286 YSYOLAUHBUWWIL-KPKJPENVSA-N 474.395 5.018 0 40 JKAB COc1cc(-c2noc(-c3cn(-c4cccc(Cl)c4)c(=O)c4ccccc34)n2)cc(OC)c1OC 67245449 XBTBECIGSYXSSW-UHFFFAOYSA-N 489.915 5.387 0 40 JKAB CC(C)c1cccc(NC(=O)Cn2cc(-c3nc(-c4cccc(Br)c4)no3)ccc2=O)c1 67289154 KVSQOPZZAKRZPX-UHFFFAOYSA-N 493.361 5.090 0 40 JKAB COc1ccc(-c2cc(C(=O)N[C@@H](Cc3ccccc3)c3nc4ccccc4[nH]3)c3ccccc3n2)cc1 69809283 DMXNSQASDGQGJL-PMERELPUSA-N 498.586 6.501 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@H]1CCCN1C(=O)OCc1ccccc1)C1CCCCC1 72215738 LZFGROUXESFVFF-XMMPIXPASA-N 479.621 6.630 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1cccc(Oc2ccccc2)c1 89845841 HPMQRKDGGKUAKG-UHFFFAOYSA-N 452.536 5.944 0 40 JKAB COC(=O)C[C@@H](c1ccc(OCC(C)C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96114767 SVQMNDKDWKIRAF-QHCPKHFHSA-N 488.536 5.601 0 40 JKAB biogenic Clc1ccc(Nc2nc3nonc3nc2Nc2ccccc2I)cc1Cl 98086418 GDCKJUIDFBZODE-UHFFFAOYSA-N 499.099 5.411 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1 100031541 WVARTFHSVGTSMN-FXSPECFOSA-N 494.016 5.538 0 40 JKAB COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102329318 UOSUWXZXOBIBSY-SAKMYQHLSA-N 455.576 5.185 0 40 JKAB COc1cc([C@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc(OC)c1OC 102675584 STTNWIVVSZXGGE-QFIPXVFZSA-N 478.574 5.268 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@@H]4C)c(Cl)c3N2)cc1 103087708 BNMPQTIPKGJZJX-NXNVCVFFSA-N 454.924 5.908 0 40 JKAB COc1cccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccc(F)cc4)C3=C(O)C2)c1 104152967 RKQBKZVWTWGOSH-NGOKVRLYSA-N 456.517 6.404 0 40 JKAB COc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(c4ccc(Cl)cc4)[C@@]2(C)Oc2ccccc23)cc1 104785687 IJMXVEQLCBFMPO-HWBMXIPRSA-N 479.989 5.148 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OC(F)F 106717507 IVOZKXGSCCRRDX-PXNMLYILSA-N 460.285 5.840 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)C2=O)cc1 112298779 AZXBQVAOYVVEFW-QFIPXVFZSA-N 464.974 5.254 0 40 JKAB N=C1NC(=O)/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)S1 113831501 ZUNRCWQRDLEEBH-VGOFMYFVSA-N 486.160 5.068 0 40 JKAB C=C[Sn](C=C)(Sc1cccc2cccnc12)Sc1cccc2cccnc12 195905511 MCSOMHUOVIBKIY-UHFFFAOYSA-L 493.245 6.560 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)ccc1OCc1cccc2ccccc12 205766899 DZDGXIZECXRAJF-OEAKJJBVSA-N 477.538 5.027 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222449776 BUAOKWIVMKPULS-RUZDIDTESA-N 485.628 5.221 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 222490662 PAGRYWCRTCDZAG-JIPXPUAJSA-N 460.618 5.503 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222709339 AHQOXPLBKFJQLW-MHZLTWQESA-N 493.047 5.440 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 222749146 STHOICYTDHTJDJ-UHFFFAOYSA-N 464.631 5.647 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)ccc2Cl)c1 223183648 HNCOAULLBFFKIK-SFHVURJKSA-N 483.033 5.737 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCC(C)C)cc1 223283366 LUTATPZCHOMGHL-GDLZYMKVSA-N 486.656 5.430 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 223308003 QBGVCCFFUUMUPR-FKAPRUDGSA-N 492.663 6.327 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C)cc1 223346300 RNLKLFADCAVWFO-SANMLTNESA-N 463.021 5.357 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 223361375 NBMVFYZDMRYQHW-SFHVURJKSA-N 465.421 5.486 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 223416119 HWGVQXZYUNCVBP-SUYBVONHSA-N 498.711 6.606 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 223430323 CJYSOJOPBCFGIY-YWEHKCAJSA-N 488.697 5.783 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC(C)(C)C)cc1OCC 223440718 OTWPFESJHNJSIQ-QHCPKHFHSA-N 486.628 5.278 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 223471162 JACHRYGLGAXCSI-CUBQBAPOSA-N 456.630 5.401 0 40 JKAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223496037 CATGGFGIUDOWGU-NDEPHWFRSA-N 470.544 5.438 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 223624924 SCSYPXVRGAEBEE-SANMLTNESA-N 497.466 5.929 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 223651379 UGNJQBSFDPUKCY-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 223760641 SDLRNGBRJPTJTD-CUNXSJBXSA-N 490.619 5.376 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 223783095 MHJVHNHUVZNWGC-HSZRJFAPSA-N 459.030 5.368 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)cc1OCC 223784694 ZDQRTJVXBHAODL-JOCHJYFZSA-N 480.649 5.201 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2Cl)c1C 223962415 KDHQKXQBHVAVET-UHFFFAOYSA-N 477.413 5.384 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)COc1cccc2ccccc12 224111942 SFWBAGJWPSIJNZ-SFHVURJKSA-N 497.433 5.313 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224132804 CKLLVWSILKOICY-HXUWFJFHSA-N 453.435 5.170 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)c1 224243015 RTSLOTQULQQWTH-BJKOFHAPSA-N 478.543 6.377 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)c1 224293666 JPODTQKHFUOUOG-IZZNHLLZSA-N 456.615 5.935 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3cccc4ccccc34)c2)cc1 224304342 PYWMYKUONIZURB-UHFFFAOYSA-N 455.510 5.856 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 224348956 WRYODMHMZBIFNE-LOSJGSFVSA-N 469.566 5.779 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)c1 224525191 UQODXJQLNZUAON-DNQXCXABSA-N 495.435 6.365 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)c1 224624438 UCZGDCIVVMAKJR-ZEQRLZLVSA-N 471.538 5.011 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 224667379 QIIRGZKKHGEMSY-OAQYLSRUSA-N 467.462 5.665 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 224848342 YVHPNIVDHUFOBB-KRWDZBQOSA-N 463.405 5.238 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 224869054 RERHWYSKEASOQT-UHFFFAOYSA-N 478.492 5.564 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)cc1 224877491 JZGBDZNYRJNNSJ-XZOQPEGZSA-N 464.953 5.548 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1C 224879424 MUFOXYZHKPPQTP-RPBOFIJWSA-N 475.017 6.025 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225027679 OOZQEFVNEXAQSN-PMERELPUSA-N 482.668 6.465 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)c1 225346113 JIBGKQNZGGUJDZ-UHFFFAOYSA-N 457.448 5.698 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 225480162 GQQUINOTUVWFNC-OXQOHEQNSA-N 495.845 5.203 0 40 JKAB O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 225535918 BSOVMZZSWCOBCM-UHFFFAOYSA-N 468.626 5.912 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)cc1 225691058 SGIAXAJOXPPALD-IZLXSDGUSA-N 495.652 5.490 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)N[C@@H](C)CC)cc1 225715595 SONPEQOUKYQFEQ-GAJHUEQPSA-N 479.448 5.657 0 40 JKAB CN(c1ccc(CC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)S(=O)(=O)c1ccccc1 225981497 QFLNBKYDFPQSGY-UHFFFAOYSA-N 484.621 5.283 0 40 JKAB CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1 226069765 FCDHOGQSOFOHPM-SANMLTNESA-N 486.672 5.118 0 40 JKAB Cc1nc2cc(C(=O)N3CCC[C@@H](c4cccc(-c5ccc(F)cc5)n4)C3)ccc2n1-c1ccccc1 257212205 CCISWWIFUDNOQF-XMMPIXPASA-N 490.582 6.555 0 40 JKAB CC1(C)Oc2c(cccc2C(F)(F)F)[C@@H]2O[C@@H]3CCN(Cc4ccc(OCC(=O)O)cc4)[C@@H]3C[C@H]21 257240472 HTQVUZBJIGGFOR-FQOCKNPQSA-N 491.506 5.061 0 40 JKAB Cc1ccccc1Cc1cccc(C2CCN(C(=O)c3ccccc3Cn3cccn3)CC2)n1 257274744 NMLGBSKAXSUEBV-UHFFFAOYSA-N 450.586 5.245 0 40 JKAB OCCCN(Cc1ccc(OCc2ccccn2)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 257303790 SISWCLYLZBVOGI-AREMUKBSSA-N 495.623 5.014 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)cc1 408548726 TZSGSANSTXOCRG-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(F)cc1F 408593663 CJNPHKURZKQXPN-UHFFFAOYSA-N 454.502 5.039 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2cccc(Cl)c2)cc1 408630434 UOTUHYIPCXTWIS-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB O=C(O)/C(=C/c1cc(Cl)cc(I)c1O)Sc1nc2ccccc2o1 408632688 GXACKFYHZKBRBV-MLPAPPSSSA-N 473.675 5.009 0 40 JKAB CCc1nc(S/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)O)n[nH]1 408633143 WJMGJZPUCJXSBF-MFOYZWKCSA-N 450.347 5.471 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(C)c1Br 408646632 QGPYYQKTOVEDQQ-UHFFFAOYSA-N 489.369 6.077 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 408675581 JEUUAZOZIKXYNU-UHFFFAOYSA-N 462.505 6.229 0 40 JKAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 408675892 LQCMDQNEQFJBFM-UHFFFAOYSA-N 480.951 7.182 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 408682908 KHHIVGVOHGNGID-QZTJIDSGSA-N 465.764 5.379 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)C1 408700533 HNNLQGNLTHEDJR-MRXNPFEDSA-N 485.433 5.165 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704641 QTUYUYHTBCBXAZ-QHCPKHFHSA-N 491.827 6.673 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]23)cc1 408731268 JGAVOMAYRJRUTQ-QNMIOERPSA-N 499.950 5.179 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)ccc1OC(=O)c1cccc(C)c1 408764629 UZHFNUIVRZLQIG-NDENLUEZSA-N 492.325 5.330 0 40 JKAB CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1OC 408807814 OXYIXLJDLUXAJB-VHMGCPHUSA-N 451.612 6.148 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)cc2)N[C@H]1c1cccc(Br)c1 408988657 ISELMKRKBZSAAR-IBGZPJMESA-N 479.827 5.873 0 40 JKAB COc1cc(/C=C\[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409008341 WEUMLXSTCBWKCG-HJWRWDBZSA-N 462.546 5.428 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccccc1OCc1ccc(Br)cc1 409102730 TVNZEDFHHWXHBA-ODLFYWEKSA-N 474.276 6.540 0 40 JKAB CCOc1cc(CNc2ccccc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409110587 FFZPTBOWGMHDPJ-UHFFFAOYSA-N 476.392 5.536 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1OCc1ccccc1Cl 409111784 CQHROQNRDAMQHZ-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)Nc1ccc(Cl)c(Cl)c1 409166132 CKSPQLNUTHSPAT-UHFFFAOYSA-N 464.374 5.609 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O 409222483 DFCRAIANWRGCDD-WSDLNYQXSA-N 498.963 6.095 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C1=O 409240273 GEOBBZIAVRUGJH-FYJGNVAPSA-N 455.341 6.028 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21 409336537 OYWHPHAYAPTJGY-NRNZPPILSA-N 459.973 6.914 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(CNc2ccc(Br)cc2)cc1Cl 409375343 JHQGUIFFFFYBAM-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2Cl)cc1 409382590 UODBOEHKZPIORK-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(I)cc1 409411999 PJHMXXHNLDVTHW-UHFFFAOYSA-N 459.352 6.144 0 40 JKAB CC[C@H]1c2ccsc2CCN1C(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 519501026 BVUYPCQHJCRGEV-QFIPXVFZSA-N 480.033 6.422 0 40 JKAB COc1ccc(OC(C)C)c(-c2ccc(C(=O)O)c(COc3cccc(Br)c3)n2)c1 585265571 OFMYOCXJBQUPTF-UHFFFAOYSA-N 472.335 5.584 0 40 JKAB Cc1ccccc1NC(=O)COc1cccc([C@@H]2OC[C@@H](c3cccc(Cl)c3)C[C@H]2C(C)C)c1 585293343 VDJGZCMHEVTKNJ-FSEMWLHASA-N 478.032 7.183 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(Cc3cnn(C4CCCCC4)c3)CC2)C1=O 643562031 JBPUGFVQPIOPSZ-UHFFFAOYSA-N 478.681 5.234 0 40 JKAB O=C(Cc1ccc(F)cc1)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1 643568206 PGFVECDMNPDOLN-UHFFFAOYSA-N 496.582 5.459 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643581924 FXJRFUXVKBLARO-NDEPHWFRSA-N 497.038 6.527 0 40 JKAB O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)NCCc1nc(-c2ccccc2)cs1 1548347924 DPZKXIIVPFCPMY-UHFFFAOYSA-N 459.615 5.218 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(Br)c2)n2nc(-c3ccccc3)nc2N1 723830 HQGQFCVSBJTTPU-NRFANRHFSA-N 487.361 5.030 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2cccc(Cl)c2)c1C 871495 HFXYBEYNJJMMMK-UHFFFAOYSA-N 463.342 5.655 0 40 JKAB Cc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2c(=O)n1Cc1ccccc1Cl 930661 XWLKTQSDPNGTTF-UHFFFAOYSA-N 453.329 5.704 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1ccc(Cl)cc1 1340128 LPQBCTSWVOSZCM-UHFFFAOYSA-N 485.038 5.418 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccccc2F)N(C(=O)Cc2cccs2)c2ccccc2)cc1 1354069 PRLFFDPFGDACPZ-HHHXNRCGSA-N 488.584 5.529 0 40 JKAB Cc1sc(NC(=O)c2ccncc2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1 1354554 KZWNZZHFKKJFGI-UHFFFAOYSA-N 458.518 5.108 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375202 KYUMRSLLASQUIV-DEOSSOPVSA-N 476.600 5.179 0 40 JKAB COc1ccc(CCc2ccc(OC)c(OCc3ccccc3)c2)cc1COc1ccccc1 1719173 NVTQPWHPQMJVKM-UHFFFAOYSA-N 454.566 6.647 0 40 JKAB COc1ccc(Oc2coc3cc(OC(=O)c4ccccc4CCc4ccccc4)ccc3c2=O)cc1 1807430 CJVGYUVLKGEESD-UHFFFAOYSA-N 492.527 6.598 0 40 JKAB biogenic Cc1ccc(-c2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc3c2[nH]c2ccccc23)cc1 2130457 HMEOCKCLFCRALX-UHFFFAOYSA-N 474.608 6.086 0 40 JKAB biogenic CCOc1cc(C(=O)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)cc(OCC)c1OCC 2312748 BYLSHMUWBSYGAA-UHFFFAOYSA-N 488.584 7.067 0 40 JKAB Clc1ccccc1CSc1nnc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1 2328424 LRIGFVMVOUISOG-UHFFFAOYSA-N 490.072 7.840 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 2347048 FIARYTUSUODDIA-UHFFFAOYSA-N 456.354 5.423 0 40 JKAB CCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 2436973 OFNIZPCSBKBXIP-UHFFFAOYSA-N 488.613 5.593 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 2446470 SPRNNOYVHGOMDM-UHFFFAOYSA-N 491.350 6.250 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1 2594450 BDQZGQHYTZSGKM-OAHLLOKOSA-N 485.436 8.046 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)cc1 2618997 QFETZANZJUYZCY-UHFFFAOYSA-N 477.611 5.057 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c1C 2631486 SNTUKRZAGXDKHV-UHFFFAOYSA-N 464.978 5.710 0 40 JKAB CCOC(=O)c1oc2cc(OC(=O)/C=C/c3ccccc3)ccc2c(=O)c1-c1nc2ccccc2s1 2666260 ZYAWBXRBXZZHBP-NTCAYCPXSA-N 497.528 5.865 0 40 JKAB O=C(CS(=O)(=O)c1cn(Cc2cccc(F)c2)c2ccccc12)Nc1ccccc1C(F)(F)F 2722227 ZNSGSMCKCCPMRI-UHFFFAOYSA-N 490.478 5.260 0 40 JKAB O=C(CCCc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2 2759279 JOCCIIDJVHRXKB-UHFFFAOYSA-N 453.007 6.494 0 40 JKAB CCCOP(=O)(OCCC)[C@@H](Nc1cc(Cl)cc(Cl)c1)c1ccc(Br)cc1 3082311 BEYVGFRSCNOYHB-LJQANCHMSA-N 495.181 7.913 0 40 JKAB Cc1cccc(N[P@@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3)N2C)c1C 3197691 XGQNESDEXMHCKR-XIFFEERXSA-N 455.502 5.752 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(O)c1)c1cc(Cl)ccc1Cl 3220638 ZONZQPZTXCKQEV-UHFFFAOYSA-N 461.330 5.187 0 40 JKAB Cc1c(Cl)cccc1NC(=S)c1c(-c2ccccc2)c2c3n(c(-c4ccccc4)nn13)CCCC2 3243387 GOANVZSGQJNGOT-UHFFFAOYSA-N 497.067 7.556 0 40 JKAB CC(C)N(C(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)C(C)C 3274808 KBBNQEOGECBRAJ-UHFFFAOYSA-N 479.488 5.950 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)c(C)c1 3328446 VDMQTYZCOWLMBA-UHFFFAOYSA-N 489.420 5.615 0 40 JKAB COc1cc(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1OCc1ccccc1 3332261 FIBPCHYYJWIMQF-UHFFFAOYSA-N 483.520 5.862 0 40 JKAB CO[C@H]1CC[C@]2(C)[C@H](CC[C@]3(C)CC4=CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@H]23)C1(C)C 5119301 DJDONKFPLSVJGI-SLSYSBLJSA-N 454.739 8.002 0 40 JKAB CCCCOc1ccc(-c2nnn(CC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1 6481115 XMLHQIIHTPJEDM-UHFFFAOYSA-N 457.559 5.349 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 8451534 CHWVBXIUQPAYRL-AREMUKBSSA-N 494.934 6.838 0 40 JKAB CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 8455276 GUUTYHPPWUKZQX-BEVDRBHNSA-N 453.991 6.472 0 40 JKAB Cc1ccc2oc(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)cc(=O)c2c1 8612383 NKSUSRVJNATZNT-UHFFFAOYSA-N 455.441 5.778 0 40 JKAB COc1ccc(Br)cc1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12 8694310 MZWMCJPJVRTBIC-UHFFFAOYSA-N 459.387 7.217 0 40 JKAB COc1cc(/C=C/[C@@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccccc1 8788790 VLOSAJRSAJRTRB-MGEFZWHJSA-N 454.570 5.220 0 40 JKAB biogenic Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NC[C@H]2CCCO2)cc1 8818833 HQGNUJOYILFBGE-SPMKTWQFSA-N 499.394 5.628 0 40 JKAB COc1cccc(CNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c1 8826400 BFWFCXMQPYHVPK-UHFFFAOYSA-N 464.978 5.005 0 40 JKAB CCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 8833290 ZTUFDLYVAXTVPS-CSKARUKUSA-N 488.396 6.128 0 40 JKAB CC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(CCC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 8836647 FGRCPBYGGCGXPN-RUZDIDTESA-N 495.435 6.808 0 40 JKAB CCCCc1ccc2nc(NC(=O)c3cc(I)ccc3Cl)sc2c1 8958927 MPWCMMNUBIEEQE-UHFFFAOYSA-N 470.763 6.149 0 40 JKAB CCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9007708 QSTAJHDRRWPOFE-UKILVPOCSA-N 463.375 6.480 0 40 JKAB CCC(=O)N(CC[C@]1(c2ccccc2OC)CCO[C@@H](C(C)C)C1)Cc1ccc(OC(C)C)cc1 9033838 YXXOGRSJPNKHOX-DGPALRBDSA-N 481.677 6.384 0 40 JKAB biogenic CCc1cc(C)cc(OCCOc2ccc(Cl)cc2-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 9136290 CIXXSGJBRSXNQN-UHFFFAOYSA-N 495.044 6.512 0 40 JKAB COc1cccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2ccc(O)cc2)c1 9210949 OOBDLIVGMUUOKF-UHFFFAOYSA-N 457.533 6.840 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3c(OC(C)C)ccc4ccccc34)C2=O)c1 9234402 WTLKBYWFZUBKNF-OEAKJJBVSA-N 460.555 5.610 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccc(OC)cc2)cc1 9307967 YQYZTGKZPMUVHG-UHFFFAOYSA-N 488.613 5.689 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccc(C)cc2)cc1 9308376 MOICHAFDAOKRIY-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)Cc1ccc(-c2ccccc2)cc1 9343964 JXROGBXKFLYACU-UHFFFAOYSA-N 476.532 6.542 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(C)c(C)n2C2CCCC2)cc1 9367072 MIPITAZJTDVELQ-UHFFFAOYSA-N 478.618 5.607 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc3ccccc3s2)c1 9465312 SWECPFOSLGXSKE-UHFFFAOYSA-N 466.584 5.377 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nccn1-c1ccc(Cl)cc1 9546633 DHHVWRJPFWVBTN-UHFFFAOYSA-N 474.011 5.168 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c(C)c1 9553758 BDOLMRSPMMSGQN-UHFFFAOYSA-N 466.647 5.176 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9586506 ORANCKSBXVRZAK-KBXCAEBGSA-N 481.965 5.180 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)Nc2ncc(Cl)cc2Cl)n1Cc1ccccc1 9633112 SMVSCZXPCAIMCY-UHFFFAOYSA-N 474.373 5.327 0 40 JKAB C[C@@H](Sc1ncnc2c1cnn2-c1ccccc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9634266 RFFNSQPHWRTUJE-OAHLLOKOSA-N 482.594 5.634 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(F)cc2)cc1 9834223 UUTPDGLTBLNHFO-UHFFFAOYSA-N 459.502 5.310 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 9951605 XAKQOBGQEWVPID-DVECYGJZSA-N 469.614 5.063 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OCc4ccccc4Cl)cc2)N3)C1 10059364 OBTRKLYMASDANK-KOSHJBKYSA-N 481.061 7.560 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(O[C@@H](C)CC)cc4)cc3)nc2c1 10119794 DTRZQXXECPEMTK-INIZCTEOSA-N 493.401 7.249 0 40 JKAB Cc1csc(SCc2ccc(C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)cc2)n1 10656322 XWXGPXNJJFEECG-HXUWFJFHSA-N 452.580 5.136 0 40 JKAB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c(OC)c1 12401713 MMZCJIUBMRKRDI-DYFYJMJRSA-N 463.618 5.735 0 40 JKAB biogenic COc1ccccc1N(C(=O)Cc1c[nH]c2ccccc12)[C@H](C(=O)NC1CCCCC1)c1ccc(C)o1 12475896 ZRJBVJRRMLQQEI-LJAQVGFWSA-N 499.611 5.844 0 40 JKAB COc1ccc(Nc2ccc(NC(=O)C[C@](O)(c3nc4ccccc4s3)C(F)(F)F)cc2)cc1 12554466 PZEHDAIAMSNLIB-QHCPKHFHSA-N 487.503 5.827 0 40 JKAB O[C@H](c1cc2cc(Br)cc(Br)c2o1)c1ccc(Cl)cc1Cl 12956365 CXRYPRJYFTWQCG-AWEZNQCLSA-N 450.941 6.346 0 40 JKAB CCOC(=O)c1c(NC(=O)CNc2ccccc2CN(C)C2CCCCC2)sc(CC)c1C 13058350 CAHGTDDFLPOYMQ-UHFFFAOYSA-N 471.667 5.611 0 40 JKAB CC[C@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(=S)n(CN(C)Cc4ccc(C)cc4)nc23)cc1 13070156 KFZDHMVAOGDTKG-NRFANRHFSA-N 497.668 6.081 0 40 JKAB C[C@@H]1CCc2nc(NC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)sc2C1 13109127 DAGWSKBWSFBNAK-LLVKDONJSA-N 458.937 5.190 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ccc3c(c2)OCCO3)sc(-c2ccccc2)c1C 13134070 YALWSJUAIANFPM-UHFFFAOYSA-N 469.584 5.402 0 40 JKAB Cc1ccc(NC(=O)COC(=O)[C@@](C)(Cc2nc3ccccc3s2)c2ccccc2)cc1C 13150389 QOOSNAARNHZERT-MHZLTWQESA-N 458.583 5.595 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(C)cc4C)n12)CCCC3 13499876 DTPUKLHDPSGKPU-UHFFFAOYSA-N 451.621 5.128 0 40 JKAB COc1ccc(CN(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 13502291 XROSRGYIBDMYMO-AREMUKBSSA-N 475.564 5.062 0 40 JKAB c1ccc(CSc2nnc3c4c5c(sc4nc(SCc4ccccc4)n23)CCCC5)cc1 13514156 RYRMDXORRJMALN-UHFFFAOYSA-N 474.680 6.802 0 40 JKAB Cc1ccc2nc(-c3ccc(SCC(=O)N4c5ccccc5CCc5ccccc54)nc3)[nH]c2c1 13563973 QCMMPUGSZOFGLH-UHFFFAOYSA-N 476.605 6.489 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccc(Cl)cc1 14069322 YHLGPQZWFMZSOC-UHFFFAOYSA-N 472.195 5.282 0 40 JKAB Cc1nc(COc2ccc(/C=C/C(=O)Nc3ccccc3I)cc2)cs1 14208619 KFUMTOHYAKWFHE-DHZHZOJOSA-N 476.339 5.287 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc2c(c1)OCCO2 14269408 FUAKMEZLABKJLG-UHFFFAOYSA-N 465.918 5.046 0 40 JKAB O=C(COc1ccccc1Cl)Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1 14272615 PFMWBUWBSSWXFM-UHFFFAOYSA-N 457.711 5.928 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 14279189 OEYMIJLYXOSDIT-UHFFFAOYSA-N 499.998 5.473 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 14411403 CJGOKMXZXRXVPG-QHCPKHFHSA-N 457.382 6.020 0 40 JKAB Cc1cccc(-c2nc(CC(=O)Nc3ccc(NC(=O)c4ccco4)cc3C(F)(F)F)cs2)c1 14809759 QRGAJLOEZNMMLV-UHFFFAOYSA-N 485.487 6.164 0 40 JKAB Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCC(C)CC2)o1 15860534 LOWGUJLAQGCWFP-HXUWFJFHSA-N 472.383 5.209 0 40 JKAB O=C(Oc1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)c1cccs1 15946110 UCNXILHPGRHZMB-UHFFFAOYSA-N 487.147 6.382 0 40 JKAB CCc1cccc(CC)c1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15960786 VRJJQYXOHMANLU-UHFFFAOYSA-N 450.604 5.004 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(Cl)c(-c4nc5ccccc5o4)c3)o2)cc1Cl 16313083 JTZUMWMELNZTOK-JLHYYAGUSA-N 489.358 8.022 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccccc3C)nc3c(sc4ncccc43)c2=O)cc1 16844448 ICTYAANNHVCVOM-UHFFFAOYSA-N 486.622 5.402 0 40 JKAB CC1(C)CC(=O)C2(Cc3ccc(Br)cc3N3CC[C@H](Cc4ccccc4)C[C@@H]32)C(=O)C1 16957236 GLRAOORMWGXIJK-AUSIDOKSSA-N 480.446 5.778 0 40 JKAB Cc1c(N2C(=O)[C@@H](C)S[C@H]2c2ccc(OCc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 17197869 KSXOBQBTQJZIQW-NGOKVRLYSA-N 485.609 5.231 0 40 JKAB Cc1ccc(C2=C(Cl)/C(=C\CN3CCOCC3)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1 20102771 KUABJNYBUYPDTM-ORVZPOCUSA-N 475.991 6.525 0 40 JKAB CC(C)c1ccc(N(CC(=O)N(C)Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 20454149 UHTYFPSGWUCEJQ-UHFFFAOYSA-N 471.022 5.317 0 40 JKAB CCc1ccc(NC(=O)c2nnc3c(-c4ccc(Br)cc4)c(CC)nn3c2C)cc1 20672852 NPUANPCLGYJZTI-UHFFFAOYSA-N 464.367 5.239 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)/C=C/c1ccc(-c2ccccc2)o1 21146912 YXDBKKNOYWEFKE-ZRDIBKRKSA-N 489.358 8.022 0 40 JKAB COc1ccc(CCNC(=O)c2[nH]c3ccc(C)cc3c2NC(=O)c2cccc(C)c2)cc1OC 21362152 SSJGARDTIKHUGZ-UHFFFAOYSA-N 471.557 5.027 0 40 JKAB biogenic CCc1cc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2cc1OCC(=O)NCc1ccco1 21548978 VJWAOEIXXCFROZ-UHFFFAOYSA-N 495.531 6.103 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1 21595476 RQIPRVRFPWTQPE-UHFFFAOYSA-N 478.342 6.019 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)Cc2cccc(C)c2)cc1 22535968 PHTFNOHRYVICAI-DEOSSOPVSA-N 478.658 5.297 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc5ccccc5c4)cc3n2)cc1 22537041 MLYXEODJXNILPU-UHFFFAOYSA-N 454.961 6.822 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cccc2c(O)cccc12 22740537 BDKXNPDNTFVKPZ-CSKARUKUSA-N 483.376 6.639 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc(Br)ccc4Cl)cc3)nc2c1 22741237 SNZHCLOIXORTIC-CQSZACIVSA-N 483.793 7.677 0 40 JKAB CCOc1ccc(-n2c(SCc3nnsc3Cl)nnc2-c2ccccc2OC)cc1 23280262 IDJGIYXYBOPDBH-UHFFFAOYSA-N 459.984 5.139 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1C(=O)N1CCCCCC1 26120230 CUXQWHHRKAUNFO-UHFFFAOYSA-N 456.992 5.018 0 40 JKAB CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1c1nc2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2n1 27024349 VXIBCUGCSLNEHD-RHUQHSEXSA-N 461.201 5.064 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)no2)cc1C 27582361 YBVDIPVNXVZJAP-UHFFFAOYSA-N 486.597 5.476 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cc(C)ccc2C)c1 27753173 YQRNEHIPPAQCIA-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB Cc1cccc(C)c1NC(=O)COc1nc(CN2CCCCC2)nc2scc(-c3cccs3)c12 28616774 ASLUXYIWOPVHEM-UHFFFAOYSA-N 492.670 6.040 0 40 JKAB Cc1nc2ccccc2c(=O)n1CCC(=O)Nc1nc(-c2cc(Cl)sc2Cl)cs1 29790433 FMKGJKRUJMRNJU-UHFFFAOYSA-N 465.387 5.226 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1cc(Br)c(O)c(Br)c1 32116406 WKLKLFJVMBBMNQ-UHFFFAOYSA-N 451.114 5.088 0 40 JKAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1sc2ccccc2c1Cl 32116566 RYVULPJNFYMVFO-UHFFFAOYSA-N 461.562 6.038 0 40 JKAB CCCOc1ccc(/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)c3ccccc32)c(OCCC)c1 32665203 RLGCVMYKPWCIPB-OVVQPSECSA-N 485.580 5.996 0 40 JKAB CN(C)[C@@H](CNC(=O)COc1ccc(C2SCCCS2)cc1)c1ccccc1Cl 32747994 BAUYSLTXTJVADM-FQEVSTJZSA-N 451.057 5.007 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)NC1CCCCCC1 34738075 MMXLIRFUMIMUSC-UHFFFAOYSA-N 467.660 5.257 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 34857074 UXFZZIZTUCVAID-UHFFFAOYSA-N 453.372 5.512 0 40 JKAB CCc1ccccc1N1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S 35039495 JLSBJZNIIFFAIY-HZHRSRAPSA-N 466.027 6.887 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc4ccccc4c3)C2=O)ccc1OCc1ccccc1 35225702 UUIDDBSBWVGFFM-VEILYXNESA-N 495.600 7.054 0 40 JKAB CCOc1ccc(-c2csc(-c3cc(NC(=O)C45CC6CC(CC(C6)C4)C5)n(C)n3)n2)cc1 35683056 BYSSPBOWUMYMPB-UHFFFAOYSA-N 462.619 5.764 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(Cc2ccc(F)cc2)CC1 39742218 UGGNKMCDVUZONF-UHFFFAOYSA-N 455.426 5.394 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Nc3ccccc3C(=O)Nc3nnc(-c4ccccc4)o3)sc2c1 39767694 NYYRCUHQKFALHC-UHFFFAOYSA-N 488.956 6.418 0 40 JKAB COc1ccc(Cn2c(SCc3cccc(Cl)c3)nc3c(sc4ncccc43)c2=O)cc1 45922366 JLKRERGMYNXVIH-UHFFFAOYSA-N 480.014 6.009 0 40 JKAB COc1cccc(C(=O)N2CCC(CCCC3CCN(C(=O)c4cccc(OC)c4)CC3)CC2)c1 59474644 IINWNTSLHURDLL-UHFFFAOYSA-N 478.633 5.279 0 40 JKAB COc1cc(-c2noc(-c3cn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)ccc1OC(C)C 67245287 UZDVSJTYVFSQEU-UHFFFAOYSA-N 481.552 6.120 0 40 JKAB CCc1ccc(-n2cc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c3ccccc3c2=O)cc1 67245340 KMOPHYIOYSBGIZ-UHFFFAOYSA-N 453.498 5.287 0 40 JKAB CCn1c(SCC(=O)N(C)c2ccc(F)cc2)nc2c(-c3ccc(C)cc3)csc2c1=O 67245978 WAVAVCPNWVISCG-UHFFFAOYSA-N 467.591 5.348 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5cc(C)ccc5C)n4ccn3n2)cc1 67260671 HSVYJUBNXPHUSL-UHFFFAOYSA-N 457.603 6.132 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3cc(Cl)ccc3Cl)n(CCC(C)C)c(=O)c2[nH]1 67319372 PVXAJAZTPMPEAE-UHFFFAOYSA-N 453.395 5.117 0 40 JKAB O=C(O)CCCC(=O)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 71924248 DGSHAEZJBAAFEO-DEOSSOPVSA-N 484.581 5.533 0 40 JKAB C[C@H](CCC(=O)Nc1ccncc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 72326072 IYBYIAFKLGOYCG-FKKYTCBOSA-N 468.682 5.427 0 40 JKAB biogenic O=C(c1nc2ccccc2s1)N(C[C@@H]1CCCO1)c1nc2c(C(F)(F)F)cccc2s1 77099410 VTVLINXYFWSIHN-LBPRGKRZSA-N 463.506 5.751 0 40 JKAB C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1cccc(O)c1)CC(=O)O3 79191305 YMBWRXAYJBJLRR-JZIHBNFRSA-N 464.514 5.021 0 40 JKAB O=C(CCc1nc(CSc2nc(-c3ccc(F)cc3)cs2)no1)Nc1c(F)cccc1F 95481968 QHOWSENAYFQGLP-UHFFFAOYSA-N 476.505 5.474 0 40 JKAB O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2 95958142 IJORZRQHXPWSKW-VBKFSLOCSA-N 499.979 5.801 0 40 JKAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 100086051 XEFUOTZBTJLWHM-ZIAGYGMSSA-N 477.438 6.575 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1cccnc1 100429199 RJQDTCOEJWZVDR-CHJDUVSTSA-N 483.587 7.351 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(O)=C2[C@H]1c1ccco1 100429635 AJRWJLMJPJKPNL-XHCCPWGMSA-N 450.494 6.737 0 40 JKAB CSc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101130007 HAJUGEUHVOQGPR-VSKRKVRLSA-N 484.499 5.478 0 40 JKAB O=C(Nc1ccc(Br)c2cccnc12)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102438876 IMCGPLWPUCGCSJ-KAJWEHKCSA-N 486.801 5.176 0 40 JKAB O=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc2ccccc12 102738724 BKYIARLKJGAZHF-ISJGIBHGSA-N 489.358 6.198 0 40 JKAB Cc1ccc2c(c1)N(C(=O)C(C)C)[C@H](c1ccc(F)cc1)C1=C(O)C[C@H](c3ccccc3)CC1=N2 102883212 ZJBSHRRXJLLMBX-KPURRNSFSA-N 468.572 7.340 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccccc2)cc1 106119273 ZIYGRSDRMIHUAU-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Cc1c(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc2n1Cc1ccccc1 106689799 DJYKETJKBRWXNJ-MYYYXRDXSA-N 456.542 6.374 0 40 JKAB CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1C1CCCCC1 106937688 ISXRGHCHCYWYQC-NYULUDCUSA-N 477.605 5.465 0 40 JKAB CC(=O)Oc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)cc1 138897567 HVCPKAUQCHOTMR-UHFFFAOYSA-N 453.494 5.484 0 40 JKAB Nc1c(C(=O)Nc2ccc(C(F)(F)F)cn2)sc2nc3c(cc12)C[C@H](c1ccccc1)CC3 215707888 ZOBOBNDXEXJUST-CQSZACIVSA-N 468.504 5.817 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 222553765 RJGZGXGKKCBTQY-HXUWFJFHSA-N 455.813 5.521 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 222871642 BKFFRJXABBAUEK-SANMLTNESA-N 497.466 5.948 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C)cc2Br)o1 222984699 PLIMKJRPSCCSSU-VXKWHMMOSA-N 470.436 6.185 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223347641 NZKHRYXZYVSJIW-SANMLTNESA-N 479.020 5.112 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)cc1C(C)C 223367402 KNXUSIRQYNZESE-FQEVSTJZSA-N 480.630 5.443 0 40 JKAB COc1ccc(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223410233 VDTBTOOPIXHZAC-QFIPXVFZSA-N 480.630 5.002 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 223414281 JIZGRZUPWFYCBZ-RBJSKKJNSA-N 456.630 5.401 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1cccnc1 223476343 ASKQCGXVPLCBFK-PKTZIBPZSA-N 481.408 6.216 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(OC)cc1 223577197 ZKKLFBMIMDDCLK-NRFANRHFSA-N 465.421 5.267 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)NCCCc1cccc2ccccc12)S(C)(=O)=O 223708176 BFEKVOWGIWNDMI-UHFFFAOYSA-N 473.038 5.097 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 223797262 QRGPNYSSUOFZQT-HSZRJFAPSA-N 461.071 5.854 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223822730 VTKOQPLFKAJBHP-HXUWFJFHSA-N 455.042 5.872 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 223837066 KPRBUIPQIOJZRF-IZZNHLLZSA-N 490.028 6.879 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 223868580 RFNGVOIBLRMMIW-QGZVFWFLSA-N 463.018 5.188 0 40 JKAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 224030535 WKVRFIBOBFQKBR-HXUWFJFHSA-N 470.613 6.521 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 224084407 BOJMXQKUARKZBR-HNNXBMFYSA-N 485.452 5.698 0 40 JKAB Cc1ccc([C@@H](NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)c2ccccc2)c(C)c1 224301430 HYWBVLPXAWGOPQ-PQPBAKKCSA-N 480.633 6.350 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 224330033 VVAURXKBQPSXHY-HHHXNRCGSA-N 460.593 5.151 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 224345368 IHFGCJPPZKVBCU-LOSJGSFVSA-N 468.582 5.310 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 224407259 RJQRIKVUANEJSY-DHIUTWEWSA-N 482.506 6.207 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 224409482 FLVNMJXUSPBHJK-SFHVURJKSA-N 465.421 5.342 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224644501 UGASWDZQPDSIFE-IBGZPJMESA-N 459.055 5.688 0 40 JKAB C[C@@H](CNC(=O)c1ccc(CN(c2ccc3ccccc3c2)S(C)(=O)=O)cc1)c1ccccc1 224689080 LFPWBYULCAPQHZ-NRFANRHFSA-N 472.610 5.340 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1COCC(C)C 224743357 RAYKEQJXFXTLMC-UHFFFAOYSA-N 464.528 5.239 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224761361 DPYCFWPWGWDWLQ-SFHVURJKSA-N 493.500 6.342 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)c(OC)c1 224797750 UDTYZCTYZNJGOS-GOTSBHOMSA-N 491.642 5.140 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 224843570 IBPIXZHNNMVUIZ-HXUWFJFHSA-N 469.384 5.091 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)o1 224882937 RQNJUALVQUPYEK-BJKOFHAPSA-N 496.419 6.840 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(F)c(C)c1 224893417 HVTUOFVZXDWZGR-DQEYMECFSA-N 458.562 5.506 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1Cl 224969230 NBTOMLWZKURJRM-RPWUZVMVSA-N 461.974 6.181 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccn(C)c3)cc2Cl)CC1 225001703 WADOTKIIIZZMIS-BJKOFHAPSA-N 466.054 5.487 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225008354 DUNDYLWYKJGUKW-SJORKVTESA-N 467.462 5.559 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 225186097 RXMLFMIPWWLJMP-HXUWFJFHSA-N 495.845 5.123 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225369696 VHUCKMFAZNMIJL-NDEPHWFRSA-N 476.705 6.216 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225454141 YBXLEARIACEEOB-ROUUACIJSA-N 481.489 5.601 0 40 JKAB CC1CCN(CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)CC1 225577670 VMTFVEDHLGFSEX-UHFFFAOYSA-N 471.041 5.528 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 225739255 SEGCFUXFQXMXDA-MBSDFSHPSA-N 479.448 5.711 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225938444 COJRKZNBNZCNGI-UHFFFAOYSA-N 464.631 5.476 0 40 JKAB O=C1C[C@H](c2ccc(Br)cc2)N[C@@H](c2ccc(Br)cc2)[C@H]1c1ccccc1 229925440 GWXVHIWWZSJFAP-PUHATCMVSA-N 485.219 6.340 0 40 JKAB aggregator CC(C)(C(=O)NC[C@@H]1CC[C@@]2(C)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O)c1ccc(F)cc1 257262921 LNQNPMPKQILWMK-OVRYUQCNSA-N 453.598 5.102 0 40 JKAB CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 257322501 WGFDJHJRUSHNIX-UHFFFAOYSA-N 481.379 7.390 0 40 JKAB CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H]5CO[C@@H](C(C)(C)O)[C@@H](O)C5)CC[C@]4(C)C3=CC[C@H]12 257533220 RNETYSXHFSDFMM-BSHDTPKASA-N 472.710 5.698 0 40 JKAB biogenic,in-vitro Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2Cl)c1 408545852 OXOBZOOAQREWIP-UHFFFAOYSA-N 483.033 5.544 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1NC(=O)c1ccc(Cl)cc1 408553036 UWJPFNSWEWGKDC-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB O=C1CS[C@@H](c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)N1c1ccc(Cl)cc1 408553644 ASAGPCUCAOMJML-QFIPXVFZSA-N 482.791 7.144 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 408556236 IMHNMTQHFRWLFH-UHFFFAOYSA-N 461.798 5.464 0 40 JKAB CCCOc1ccc(Br)cc1C(=O)Nc1ccccc1I 408585493 GAOYVIFSEKZTEB-UHFFFAOYSA-N 460.109 5.095 0 40 JKAB CC(C)COc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 408600576 DPRYFVGJPATZOC-NVMNQCDNSA-N 466.784 6.378 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)ccc1OC(C)C 408631689 ALRFLUNKIALXJX-UNOMPAQXSA-N 460.939 5.794 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)c(C)c1 408635543 DIWLDKMRORPGJM-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB COc1ccccc1N1C[C@H](C(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)CC1=O 408638433 CFVQXBAUCABRAP-HXUWFJFHSA-N 458.558 5.911 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc(Cl)c3)cc2)cc1 408665323 LHYJKOLVPMCARE-UHFFFAOYSA-N 480.948 5.731 0 40 JKAB O=C(COC(=O)CCCC(=O)Nc1ccccc1Cl)Nc1ccc(Br)c(Cl)c1 408670360 ZNXFOIVBQBBFFM-UHFFFAOYSA-N 488.165 5.047 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 408719869 GUMPORYJNJNJEW-QYRZKEDASA-N 461.561 5.711 0 40 JKAB COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1Br 408808654 MVRVGAKRNNJXEC-HFSVPUNZSA-N 486.455 6.512 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408907806 SHQNNDBNVZQWHJ-KGVSQERTSA-N 498.885 5.951 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(CSc2ccccc2)cc1 408926612 UYNDGXKCCBBJJH-UHFFFAOYSA-N 488.634 5.813 0 40 JKAB Oc1nc(-c2ccc(OCc3ccc(Br)cc3)cc2)nc2sc3c(c12)CCCCC3 408992491 SXZYNPYMILUCHA-UHFFFAOYSA-N 481.415 6.674 0 40 JKAB CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 409103272 GGUSQAUUCPHMKS-LICLKQGHSA-N 452.757 5.738 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccc(Cl)cc2)cc1 409120540 WKKIAUPQQWBREV-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB COC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)c2ccccc21 409134724 PKKHXHKSGJKGJE-UWVJOHFNSA-N 475.353 5.358 0 40 JKAB O=C(O)CN1C(=O)S/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C1=O 409138915 JULWEDROQUWBKB-RGVLZGJSSA-N 498.354 5.302 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O 409160165 SUZGSBFNSTYGNN-HAHDFKILSA-N 495.000 6.347 0 40 JKAB COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1OC 409174919 VRLIPZDMVISMGF-YCWQJBQDSA-N 482.624 5.973 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)c1 409184627 YHNHLYQRJAXWRA-DTCCEFQNSA-N 482.693 6.955 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2cc(OC)ccc2OC)nc1-c1ccc(OCC)cc1 409199202 HMFMVXWESAECEY-UHFFFAOYSA-N 482.602 5.780 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1 409202803 SJQYNHSDEDPRFL-KQWNVCNZSA-N 479.985 6.207 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409246626 JTQIBKYRHAWSPW-RQZCQDPDSA-N 469.752 5.537 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409251945 RHGWQYJPKXEXKP-CIAFOILYSA-N 483.351 5.987 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(Br)c1OCC(=O)Nc1ccccc1 409259439 ZDWWDBYDZJHLMI-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB Cn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1cc2cc(Cl)ccc2o1 409340990 BPJDCXGAZCQEHE-UHFFFAOYSA-N 481.990 5.736 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)ccc2ccccc12 409344923 LNJKEYNEBFTQLB-UHFFFAOYSA-N 487.412 5.893 0 40 JKAB CC[C@@H](C)c1cccc2c1OC(C)(C)[C@H]1C[C@H](C(=O)O)[C@H](CCc3cccc(OC)c3)O[C@H]21 585265502 GLYYMIYALQDQAC-DNVINCOASA-N 452.591 6.160 0 40 JKAB CCCc1ccc(OCc2nc(N3CCC[C@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc1 585266196 WCAHKFUGHNOHMJ-QHCPKHFHSA-N 451.954 5.701 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3cccc(OCCCn4ccnc4C)c3)C2)c1 585274130 RWXGLASCBAJFRP-HHHXNRCGSA-N 484.040 5.028 0 40 JKAB CCC(CC)C(=O)N1CCCCN(CC)C(=O)c2ccccc2OC[C@@H]1Cc1ccccc1 643562483 MMEWQJZUAYGKEI-DEOSSOPVSA-N 450.623 5.197 0 40 JKAB Cc1ccccc1C(=O)N1CCCCCCN(C)C(=O)c2ccccc2OC[C@@H]1Cc1ccccc1 643583249 MIEBQHMFGADADF-SANMLTNESA-N 484.640 5.774 0 40 JKAB O=C(CCc1ccccc1)N1CCCN(Cc2coc(-c3ccc(F)c(C(F)(F)F)c3)n2)CC1 1614423276 ZEQVGNCECLDZEP-UHFFFAOYSA-N 475.486 5.167 0 40 JKAB CCCCCCc1cc2cc(-c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)c(=O)oc2cc1O 1889299861 CMWGSCXPMRWPOE-UHFFFAOYSA-N 484.983 7.552 0 40 JKAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)N(CC(=O)O)CC3CCCCC3)ccc21 2037940771 KDNILVQXYCUZBP-UHFFFAOYSA-N 499.696 5.321 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1 833357 YBUBPJJLBXFBPX-UHFFFAOYSA-N 477.973 5.383 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc(C(=O)Nc2cccc(C)c2C)c1C 872055 URJZMQGBGKGMDV-UHFFFAOYSA-N 486.977 5.383 0 40 JKAB CCOC(=O)[C@@H](CC)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 942672 JFKPWPGUDVTMOS-MRXNPFEDSA-N 480.435 5.217 0 40 JKAB CC(C)(C)CC(=O)N1CCc2cc(-c3csc(NC(=O)c4ccc5c(c4)OCO5)n3)ccc21 1355515 LBZBEXHEZAFBKX-UHFFFAOYSA-N 463.559 5.116 0 40 JKAB FC(F)(F)c1cccc(N(c2nc(Cl)nc(Cl)n2)c2nc(Cl)nc(Cl)n2)c1 1566918 WGEDUXWEOPBIMR-UHFFFAOYSA-N 457.030 5.159 0 40 JKAB COc1ccc(CSc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CC(C)(C)OC4)cc1 1807099 YSUSXPQYHOUJNB-UHFFFAOYSA-N 492.666 5.853 0 40 JKAB Cc1ccc(OCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(C(C)(C)C)c1 1829372 XWRCBYSPSWSZFU-UHFFFAOYSA-N 475.032 7.182 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 1838810 JRVDDCBHLUKSGU-BJMVGYQFSA-N 475.759 6.560 0 40 JKAB O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccc2c(Br)cccc12 1864038 SQTAVIUPLLALSX-UHFFFAOYSA-N 477.749 6.242 0 40 JKAB CCCCC(=O)NC(=S)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 2052099 LQKVOGBJCNBQPL-UHFFFAOYSA-N 482.403 6.414 0 40 JKAB O=C(Nc1nnc(-c2ccccc2SCc2ccc(Cl)cc2)s1)c1ccc(F)cc1 2154454 NRYAKOAEGPETDX-UHFFFAOYSA-N 455.967 6.542 0 40 JKAB CC1(C)c2ccccc2N(CC(=O)NCc2ccccc2Cl)[C@@]12C=Cc1c(ccc3ccccc13)O2 2190399 IIZGJGVBDVXDNV-WJOKGBTCSA-N 495.022 6.709 0 40 JKAB Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1C(=O)Nc1cccc(C(F)(F)F)c1 2192884 GHNYILVRFFJYJH-UHFFFAOYSA-N 498.814 6.648 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1 2208375 CBXWOFUEPDIXAY-UHFFFAOYSA-N 463.994 5.837 0 40 JKAB COc1cccc(C(=O)N(c2ccccc2)[C@H]2C[C@H](C)N(C(=O)c3ccc(C)cc3)c3ccccc32)c1 2269627 GQKJXHLYLMBFKF-JHOBJCJYSA-N 490.603 6.831 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc4ccccc34)OC2=O)cc(Br)c1OCC 2318109 RBWKLKPRFCXHGG-MOSHPQCFSA-N 466.331 5.744 0 40 JKAB CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3ccc(Br)cc3F)cc2oc1=O 2367680 LCELZNWVDFCVNV-UHFFFAOYSA-N 497.744 5.731 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)s1 2416576 GZNZKNBJAPSFCW-IBGZPJMESA-N 451.935 5.246 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2447184 ZGRZAYFXXIZFFJ-UHFFFAOYSA-N 488.632 6.719 0 40 JKAB Cc1ccc(-c2cn3c(C(=O)NC4CCCCC4)c(-c4ccccc4)c4c3n2CCCC4)cc1 2448925 IZXCBRFENNRNBO-UHFFFAOYSA-N 451.614 6.782 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2cccc(C)c2)cc1 2450789 DRKKJORQOWTYME-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2-c2cccc(C)c2)cc1 2453668 KNUSMRRAHGLPMF-UHFFFAOYSA-N 472.614 5.935 0 40 JKAB COc1ccc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccccc2)CCCN5CCC4)c(OC)c1 2689245 RRXHGPJQSWEZFA-GCUVURNUSA-N 495.579 5.634 0 40 JKAB COc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc(C)cc2)c1 2692607 HQMHWVBXXCPCQW-UHFFFAOYSA-N 485.565 5.239 0 40 JKAB COC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CC[C@@H](C(C)(C)C)C2 2750105 BNKFTKHLTWQKBT-MRXNPFEDSA-N 475.610 6.562 0 40 JKAB aggregator CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cc3ccccc3oc2=O)cc1 3006753 UPHIFQNUKCNDTB-VWLOTQADSA-N 499.563 5.191 0 40 JKAB CC(C)N(C(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)c1ccccc1 3226869 HMBGWPGETJQEMQ-UHFFFAOYSA-N 489.666 5.529 0 40 JKAB CCCCCCc1cc2c3c(c(=O)oc2cc1OCC(=O)Nc1cc(Cl)ccc1OC)CCCC3 3233813 HMARYSXVUCCNCB-UHFFFAOYSA-N 498.019 6.474 0 40 JKAB Cc1ccc(NC(=O)COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)c(Br)c1 3247752 MNPDZMMINZQUDP-SFQUDFHCSA-N 474.351 5.681 0 40 JKAB C[C@@H](CNC(=O)c1sc2ccccc2c1Cl)OC(=O)COc1ccc(Cl)cc1Cl 3256560 PDVBRNFQSPOIAA-NSHDSACASA-N 472.777 5.602 0 40 JKAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1cccc(Cl)c1Cl 3292068 AHEBRFKJAZCVFW-UHFFFAOYSA-N 496.379 5.071 0 40 JKAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1oc2ccccc2c1CSc1ccc(Cl)cc1 3297629 KNERFUQXIFBNJJ-UHFFFAOYSA-N 495.000 7.893 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)NCCc2ccc(Cl)cc2Cl)nc2ccccc2c1=O 3304418 YIKJLJHQNYHELM-UHFFFAOYSA-N 498.435 5.452 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1-c1ccncc1 3401501 XHSPSCGBFMIBKV-UHFFFAOYSA-N 476.005 5.511 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c(C)n1C1CC1 3415830 DUIIRQGMKVIGRF-UHFFFAOYSA-N 486.597 5.450 0 40 JKAB COC(=O)CC[C@H](C)[C@@H]1CCC2=C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]21C 3850276 XGUFSPGJOPBXGP-KQUNWSQOSA-N 488.665 5.772 0 40 JKAB biogenic C(=c1/c(-c2ccccc2)nn2c1nc1ccccc12)\[C@@H]1C(c2ccccc2)=NN2c3ccccc3N[C@H]12 4107466 UEUUCWMOVICBNK-YTYSZSPMSA-N 478.559 5.341 0 40 JKAB Clc1ccc(-c2nc3nc4ccccc4nc3n2-c2ccc(Br)cc2Cl)cc1 6143770 CFDCGHIAWAPFTJ-UHFFFAOYSA-N 470.157 6.705 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl 6146913 AVTYCUPRTPSWNC-UHFFFAOYSA-N 469.777 5.378 0 40 JKAB Cc1ccc(-n2c(CNc3cccc(Cl)c3)nnc2S[C@@H](C)C(=O)Nc2ccccc2)cc1 6280257 TUBOXMXTNYYQCV-SFHVURJKSA-N 478.021 5.961 0 40 JKAB CC[C@H]1CCCCN1C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 6821469 SXVVVGYHRLCGQG-SCRDCRAPSA-N 491.377 5.772 0 40 JKAB CCOc1cc2c(cc1OCC)[C@]1(C)N(CC2)C(C(=O)c2cccs2)=NN1c1ccc(C)cc1 8438094 LRXWZYUOWFNSDK-HHHXNRCGSA-N 475.614 5.601 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccc(Br)cc1 8440481 LVFOYHZFPYNZLZ-JOCHJYFZSA-N 489.291 5.726 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 8582576 JOXMFSLONNSWET-SANMLTNESA-N 496.615 5.121 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1Cl 8831588 LJZDWVUDEUKVQE-CYBMUJFWSA-N 464.056 5.087 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(N2CCCC2)cc1 8833086 JUESCGFVXPSXDN-FMIVXFBMSA-N 486.424 6.380 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3Cl)CC2=O)cc1 8871511 YIYDMQGEKLAWOW-HXUWFJFHSA-N 459.977 5.852 0 40 JKAB O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 8898633 YLOJSAJCLMJXRI-UHFFFAOYSA-N 481.273 5.866 0 40 JKAB C[C@]12C(=O)N(c3ccc(C(=O)NCCC4=CCCCC4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 8917815 DRYWCKFPLIHECU-LJAQVGFWSA-N 482.584 5.028 0 40 JKAB biogenic Cc1ccc(NC(=O)c2c(NC(=O)CN3CCC(C)CC3)sc3c2CC[C@@H](C(C)(C)C)C3)c(C)c1 8918710 UWXXFEJOOAEHJO-OAQYLSRUSA-N 495.733 6.439 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc(Br)c(OC)c(OC)c2)N3)C1 8919906 BRGLMJCYMWTHFX-XCLFUZPHSA-N 493.467 6.498 0 40 JKAB COc1cc([C@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OC(=O)c1cccs1 8923405 YDGWTARZLIQHLI-NRFANRHFSA-N 483.615 5.233 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2cc(Br)c3oc4c(c3c2)C(=O)CCC4)cc1C 8974132 FPHNCEQKBHTEKJ-UHFFFAOYSA-N 462.365 5.440 0 40 JKAB O=C(CSc1nc2cc(Br)cnc2[nH]1)Nc1ccc(Cl)c(C(F)(F)F)c1 9009611 IQTOZXXXLREKCE-UHFFFAOYSA-N 465.682 5.123 0 40 JKAB O=C(c1ccc(CSc2nc3ccccc3[nH]2)cc1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 9219506 VWCZLMAPMBNXSD-HXUWFJFHSA-N 467.598 5.751 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238119 ANXFHTSIHLNHHC-UXHICEINSA-N 465.941 5.135 0 40 JKAB COc1ccc(CCn2c(N)c(C(=O)N[C@H](C)CCCC(C)C)c3nc4ccccc4nc32)cc1 9345249 KDNBYAZSKJHEIL-LJQANCHMSA-N 473.621 5.363 0 40 JKAB COc1ccc(OC)c(-c2c([C@@H]3c4ccccc4C(=O)N3Cc3ccccc3)c3ccccc3n2C)c1 9355530 FATQFEPOQYZPJD-HKBQPEDESA-N 488.587 6.608 0 40 JKAB Cc1cc(Br)cc2c(C(=O)Nc3ccc(Br)cc3)cc(-c3ccccc3)nc12 9371766 FAPKRPZZILKQDB-UHFFFAOYSA-N 496.202 6.988 0 40 JKAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1cc(Cl)nc(Cl)c1 9373236 DRDPJQKZKXOPPI-MRXNPFEDSA-N 478.719 5.170 0 40 JKAB CCc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)cc1 9409178 LSQPGXDYDGGYCW-MHZLTWQESA-N 453.542 5.141 0 40 JKAB O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 9410527 FLYPKSWZESSQJN-RTWAWAEBSA-N 484.457 5.180 0 40 JKAB CSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)oc3ccccc23)n1 9431750 UHQLTNPOUVFPKG-UHFFFAOYSA-N 473.341 5.756 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCc4c[nH]c5ccc(Cl)cc45)c(C)c3cc12 9435806 SXFMIAKPYQBDFF-UHFFFAOYSA-N 476.960 5.891 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1nc(-c2ccc(F)cc2)cs1 9478231 NOURXSKLIVGJKV-UHFFFAOYSA-N 471.608 5.259 0 40 JKAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc(-c3ccc(OC)cc3)n2[C@H]2CCCC[C@@H]2C)cc1 9545622 UOSUDXMMOFGHCJ-JXQFQVJHSA-N 494.661 5.511 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nncn4-c4ccccc4)cc3)sc2c1 9562324 UPVGGWYSDXOENX-UHFFFAOYSA-N 457.584 5.583 0 40 JKAB Cc1cccc(OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)c1C 9583839 XCVVYUVFJYWBSX-MHZLTWQESA-N 484.559 6.759 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9616315 FCDQPDYPRGEADG-UHFFFAOYSA-N 492.929 5.309 0 40 JKAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4ccc(OC)cc4)=NN3C(=O)c3ccco3)cc2c1 9638764 WFZUHAMTEKKIEY-HSZRJFAPSA-N 475.932 5.880 0 40 JKAB O=C(Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccc(Br)cc12)c1cccnc1 9659836 MPMYTTIWIUAVMY-UHFFFAOYSA-N 455.695 5.727 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1 9671199 YQKJXOGEPBVYRL-UHFFFAOYSA-N 496.423 5.313 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(OCc3ccccc3)cc2)n2ncnc2N1 9934712 QYFYRLUSOUQCPH-DEOSSOPVSA-N 471.948 5.438 0 40 JKAB CCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(=O)c3ccc(F)cc3)n2)cc1 9948636 JETLHQXIJZEFKY-UHFFFAOYSA-N 489.551 5.127 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 10000455 GTAVFXPGCUZTDV-SLLRVGBYSA-N 474.645 6.229 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 10110517 AJTQPWLXRYHAFF-UHFFFAOYSA-N 471.022 5.429 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(Cl)cc4Cl)cc3C[C@H]2C)cc1 10326749 YOANFNBKEQKVRK-OAHLLOKOSA-N 475.397 5.694 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)cc1 11914119 CUFMEFWHJVYNBR-UHFFFAOYSA-N 483.911 5.424 0 40 JKAB Cc1cc(C)cc(OCCn2c([C@@H]3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)c1 12062202 WZPREPZFUWNQLV-JOCHJYFZSA-N 457.549 5.387 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCC45CC6CC(CC(C6)C4)C5)c3n2)cc1 12370984 HIMCMUCTEVOGEX-UHFFFAOYSA-N 484.522 5.370 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1 12474875 SVOZAOMNWDBJNE-LJAQVGFWSA-N 499.680 6.299 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 12541448 AOMIIXRTHDQEPU-SOFGYWHQSA-N 465.377 5.279 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(C(C)C)cc3)n2C[C@@H]2CCCO2)cc1 12763452 VPUHMYBHRLLZDJ-JPYJTQIMSA-N 480.634 5.375 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3c(C(C)C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)cc1 12999596 KTJYLWSCJSWYBI-UHFFFAOYSA-N 492.579 5.776 0 40 JKAB COc1ccccc1N1CCN(C(=O)Cc2sc(Nc3ccccc3)nc2-c2ccccc2)CC1 13039019 PLGAQZUVRNDBCG-UHFFFAOYSA-N 484.625 5.454 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccccc3N3CCCC3)[C@@H]2c2ccccc2)cc1 13108264 TZFCLGTUGGECCG-CUBQBAPOSA-N 469.585 5.418 0 40 JKAB Cc1nc(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c2cc(-c3ccccc3)sc2n1 13112153 WGKYSPDVVUFRAP-QGZVFWFLSA-N 490.654 5.623 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(CCC2=CCCCC2)C(=O)Cc2cccs2)cc1 13498007 RDCCRMBETKNZKT-HHHXNRCGSA-N 480.674 5.818 0 40 JKAB CCOc1cc(-c2ccc(OC)cc2)c/c(=N\c2cc(OC)cc(OC)c2)c2c(C)oc(C)c12 13540787 BIPUHKKHUPSTRD-XLVZBRSZSA-N 459.542 6.374 0 40 JKAB CCC1=NN(c2ccccc2)[C@@]2(SC(C(=O)OC)=NN2c2ccc(Cl)cc2)c2ccccc21 13659112 RKQQEUBAMHKSKR-VWLOTQADSA-N 476.989 5.825 0 40 JKAB CN(c1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1)S(=O)(=O)c1cccs1 13682136 IIJQTDGBPQSRET-UHFFFAOYSA-N 475.806 5.786 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)c1 13776657 PFLHLGZYSZANII-SUHSUELASA-N 474.601 5.164 0 40 JKAB O=C(Nc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)s1)c1sc2ccccc2c1Cl 13944529 PRMYCOZDCQPMHA-GFCCVEGCSA-N 454.964 5.179 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(Cl)cc2Cl)ccc1Cl 14154344 YHXBLWNVOWWXJT-UHFFFAOYSA-N 483.804 5.686 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2-c2ccccc2)cc1 15018881 ONFBCVMCXVGZSN-UHFFFAOYSA-N 456.527 5.420 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2-c2ccccc2)cc1 15018882 WKRXDOMLLCSDDZ-UHFFFAOYSA-N 468.538 5.614 0 40 JKAB Cc1ccccc1NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Sc1ccccc1 15860659 CWNZYVWQNIVKOX-UHFFFAOYSA-N 461.587 6.620 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1nc2ccccc2s1 15950183 HWXLWZJZBOQGPU-UHFFFAOYSA-N 479.583 5.297 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3ccc4ccccc4n3)cc2)cc1 15981284 RFFSTGGOSANMCC-UHFFFAOYSA-N 456.611 7.446 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15989323 VNJHCJMWQXBDRG-KEZOAJOQSA-N 489.358 5.392 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)COc1ccccc1-c1ccccc1 16045140 RRPFMFCNAGIIKY-UHFFFAOYSA-N 478.614 5.324 0 40 JKAB Cc1ccc(S[C@@]2(CN3CCCCC3)COc3cc(C)c(Br)cc3C2=O)cc1 16310883 ZCLUWZGSGJZFAF-QHCPKHFHSA-N 460.437 5.658 0 40 JKAB O=C(CN(C1=NCCCCC1)c1ccc(Br)cc1)c1ccc(Br)cc1 16768862 VCWNJOCHNCSHQJ-UHFFFAOYSA-N 464.201 5.873 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(CC)cc3)nccn2n1 16842389 BYPBNKMQPANZEY-UHFFFAOYSA-N 460.603 5.868 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)c(C)c1 20004555 CBLJTTUVYYXGKN-JOCHJYFZSA-N 491.440 5.447 0 40 JKAB CCCCCOc1ccc(-c2ccc(C(=O)N[C@H](N3CCOCC3)C(Cl)(Cl)Cl)cc2)cc1 20027298 OZJOOOUFFDSHOT-HSZRJFAPSA-N 499.866 5.681 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 20234607 SUYLQYKCQKUDCU-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB COP(=O)(OC)c1nc(Cc2cccc3ccccc23)oc1NCc1ccccc1Cl 20446040 HJAMODLPWJGLOW-UHFFFAOYSA-N 456.866 5.795 0 40 JKAB C[C@@H]1Cc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449659 DCTOGCJJRFLWSO-HXUWFJFHSA-N 492.616 5.061 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3ccc(Cl)cc3)nnc2c1-c1ccc(Br)cc1 20672835 DYUMAZONVKDSKU-UHFFFAOYSA-N 470.758 5.330 0 40 JKAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3c(C)cc(C)cc3C)c2c1 20940295 VUDPDLFFXVWRJQ-UHFFFAOYSA-N 469.585 5.495 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CSc4nnc5sc6ccccc6n45)[nH]c(=O)c23)cc1 21243926 JEAUREVSWGXUGN-UHFFFAOYSA-N 475.624 5.818 0 40 JKAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)n(C[C@H]2CCCO2)c1C 21568773 BTJCZSSXCJXXEX-GBXCKJPGSA-N 465.619 5.377 0 40 JKAB C[C@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1Cl 21937214 YCGDMTZWSLNANX-KSFYIVLOSA-N 489.000 5.302 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 22428190 CRTUDZCXZZLMKD-PMERELPUSA-N 498.648 5.713 0 40 JKAB O=C1C(O)=C(c2ccc3ccccc3n2)[C@H](c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1 25784793 ZYUUDAMZGYWHBA-DEOSSOPVSA-N 461.348 6.594 0 40 JKAB COc1ccc(/C=C\c2nc3ccccc3nc2/C=C\c2ccc(OC)c(OC)c2)cc1OC 31947813 MHPVIYRBVXAEQU-FOIMCPNXSA-N 454.526 6.005 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1Cl 32114654 XDJISOIZUBIZPL-UHFFFAOYSA-N 477.347 7.606 0 40 JKAB Cc1ccc(-n2c(SCc3cc(=O)n4c(n3)sc3ccccc34)nnc2-c2ccncc2)cc1C 32691763 VHXIYCIIQCEUJO-UHFFFAOYSA-N 496.621 5.461 0 40 JKAB O=C(COc1ccccc1-c1nc2ccccc2s1)Nc1cc2c(cc1Br)OCCO2 32865643 PGOLSPZZLAVUOP-UHFFFAOYSA-N 497.370 5.515 0 40 JKAB Cc1ccc2nc(CSc3ccccc3NC(=O)Nc3cc(F)ccc3F)cc(=O)n2c1 33026511 WOTCOGGWXFEWDR-UHFFFAOYSA-N 452.486 5.217 0 40 JKAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)N(C)C1=S 33496978 VKYHPTHZRRZNLZ-ULJHMMPZSA-N 472.610 5.654 0 40 JKAB C[C@@H]1C/C(=C/c2ccc(Cl)cc2)C2=NN(C(=O)C(F)(F)F)[C@@H](c3ccc(Cl)cc3)[C@H]2C1 33789137 ONVSAZJRVSLQAC-PGFCUMDBSA-N 467.318 6.925 0 40 JKAB Cc1ccc(C(=O)O)cc1N1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)SC1=S 35039246 CZOVADLYUDMAHW-LPYMAVHISA-N 496.009 6.331 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)c1 35419636 YVDYWEPEWAZOJU-UHFFFAOYSA-N 471.797 5.394 0 40 JKAB C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(=O)O 35456212 RLTDMRMWVUCOAI-FQONBHCDSA-N 470.694 6.724 0 40 JKAB biogenic,in-vitro COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4cc(C)n(Cc5ccccc5)n4)c23)cc1 36619208 RGVSJAVULPWJQF-UHFFFAOYSA-N 479.540 5.581 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 36666919 ZINZGGNYGYLSHD-UHFFFAOYSA-N 494.922 5.358 0 40 JKAB CCc1nn2c(ncc3c(=O)n(NC(=O)c4ccc(Cl)cc4Cl)ccc32)c1-c1ccc(F)cc1 40396849 GMNTWZZXJIRNAC-UHFFFAOYSA-N 496.329 5.103 0 40 JKAB O=C(O)c1ccc(CNCc2cc(Br)ccc2OCc2c(F)cccc2Cl)cc1 40739692 TVWFXTVLCFNAGT-UHFFFAOYSA-N 478.745 5.809 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)N[C@@H](C)c5ccccc5)C4)nc23)cc1 49421299 SFFVKDORCFDUOD-GHTZIAJQSA-N 472.614 5.054 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)cc1C 57488613 JNMVJWRJALDICC-UHFFFAOYSA-N 463.628 5.666 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 59195139 OFSZMNJDPBJJLE-NDENLUEZSA-N 482.319 5.956 0 40 JKAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12 64948530 PCZUJGPIGIZNEP-UHFFFAOYSA-N 471.966 5.676 0 40 JKAB CCc1ccc(-n2cc(-c3nc(-c4ccc(Br)cc4)no3)c3ccccc3c2=O)cc1 67245335 WTRPRUSMQCBGDR-UHFFFAOYSA-N 472.342 6.033 0 40 JKAB CN1c2ccc(Cl)cc2-c2nc(SCc3cccc(C(F)(F)F)c3)ncc2S1(=O)=O 67260131 ULQXOHOGHRBPLP-UHFFFAOYSA-N 471.913 5.247 0 40 JKAB Cc1sc(NC(=O)c2cc(Br)cnc2Cl)nc1-c1ccc(Br)cc1 68832241 KSBJFCVVAPXDHG-UHFFFAOYSA-N 487.604 5.944 0 40 JKAB CCCCC(Nc1nc(-c2cc(C)ccc2C)cs1)Nc1nc(-c2cc(C)ccc2C)cs1 71416413 HCLZZFGZLWTZRH-UHFFFAOYSA-N 476.715 8.208 0 40 JKAB COc1ccc(Cn2c(SCc3ccc(C(C)(C)C)cc3)nc3ccsc3c2=O)cc1 71768747 TUTBUOFFYYLQPR-UHFFFAOYSA-N 450.629 6.105 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1 72333404 YBUZQILTNHQJDG-UHFFFAOYSA-N 480.977 5.119 0 40 JKAB O=C(c1ccccc1F)N(C(=O)c1ccccc1F)c1nnc(-c2ccco2)c(-c2ccco2)n1 72336323 YUAUQVOMAPHNCU-UHFFFAOYSA-N 472.407 5.157 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(C)cc4)C3=C(O)C2)cc1 100426263 QLCFSNCLZPOPMB-PZGXJGMVSA-N 452.554 6.574 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn(Cc4ccco4)c(=N)c32)cc1OC 100973190 ZDYKQUBTQMQLOJ-DEOSSOPVSA-N 465.509 5.460 0 40 JKAB CC/C(NCCC(c1ccccc1)c1ccccc1)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O 101075699 NBSIFAFFMWLLEO-OCEACIFDSA-N 467.569 5.054 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3c(F)cccc3Cl)C2=O)c(C)c1 102765965 PINIHTSUYLLQKH-RJGXRXQPSA-N 450.897 5.147 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cn(Cc4cccc5ccccc45)c4ccccc34)C2=O)cc1 106703159 NXEWSQXBJFJLRE-RHANQZHGSA-N 488.612 7.388 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 106707086 DKXYOZLLNSOEST-QRVIBDJDSA-N 497.975 6.612 0 40 JKAB COC(=O)c1ccc(Cl)c(-c2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)o2)c1 107752669 GBQPVNIKZKHBAX-MUFRIFMGSA-N 483.911 5.646 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)nnc1-c1cccs1 108866617 PYDHKLRKJIJFNN-XLAORIBOSA-N 468.648 5.037 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@@]21C 123327796 DESKMGPXRKEZPC-AFUQXNEKSA-N 490.681 5.708 0 40 JKAB CCN(CC)c1ccc2cc(-c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)c(=O)oc2c1 137453147 JYZPXYHCAKTDQW-UHFFFAOYSA-N 455.945 6.570 0 40 JKAB CCc1ccccc1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 145636343 NRGIFXACFZCVBW-UHFFFAOYSA-N 477.413 5.385 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1Cc1c(F)cccc1Cl 215276172 QGEGAFHOJFDZSM-LPYMAVHISA-N 453.922 6.295 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222539838 FWNYGYCTJJVFCV-WMZHIEFXSA-N 475.029 5.066 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1 222636534 FLKYFDMWKQIVFZ-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222920034 FNVZDCGEGMYHOC-IBGZPJMESA-N 452.957 5.145 0 40 JKAB CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223119551 ISUWJXKNTWECBD-DEOSSOPVSA-N 455.385 5.270 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223145581 KTWLENYWCMLQPZ-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1Cl 223326000 QFYOOLVRLNAHGW-RTFZILSDSA-N 453.995 5.455 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1C(C)C 223328534 JJYDBXMEYIAPLW-KRWDZBQOSA-N 476.455 6.443 0 40 JKAB Fc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c(Br)c1 223364337 SUQNLLCMIFNYHL-FCHUYYIVSA-N 498.377 6.009 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 223402983 CMXOGAFNGJOHIS-ZEQRLZLVSA-N 489.984 5.866 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223407131 RLYGWQWUSGSUFZ-DQEYMECFSA-N 469.566 5.301 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223436777 GRUWEMOHHQJIJM-DQEYMECFSA-N 476.001 6.176 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)oc1ccccc12 223461384 BJNDJXNUVXMEOV-UHFFFAOYSA-N 456.523 5.420 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccc2c3c(cccc13)CC2)S(=O)(=O)c1ccccc1 223463127 FUXYTSJFVXBWAC-UHFFFAOYSA-N 456.567 5.081 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 223539740 VHDRCOTUXJUMLO-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 223546850 PCEOGRWOIQDKKM-CUNXSJBXSA-N 477.048 5.827 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)c1 223556466 SNSBRSSKSFLEQV-PKTZIBPZSA-N 490.972 5.261 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 223575161 QVKBUGVVZZCDGS-JOCHJYFZSA-N 495.516 6.339 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223787982 FYOQAHBZLRRWAO-KAYWLYCHSA-N 483.641 5.519 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 223992629 TVDBKYSTKYVXEC-HSZRJFAPSA-N 495.060 5.445 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)ccc1NC(=O)C(C)C 224112268 YBPIMYNKVIGDDD-SVBPBHIXSA-N 495.652 5.952 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 224175745 RYAYAQUSERCIGN-BWAHOGKJSA-N 454.551 6.258 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224287695 APQOPIBIPCCLRZ-MHZLTWQESA-N 486.656 5.545 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 224327924 HJBDQLMTBKQFDR-DEOSSOPVSA-N 473.082 5.997 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)c1 224522502 WWGJFNLDOUTGHX-YADHBBJMSA-N 461.616 5.131 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 224703729 ZFVAVVVWMYQFQG-HXUWFJFHSA-N 485.839 5.605 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 224797678 XOOUQDRTLJQBIM-HSZRJFAPSA-N 479.448 5.569 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1Cl 224953525 IEVVCZGLNHMKKM-ZEQRLZLVSA-N 476.005 5.166 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1C 225155640 RHXLNLWRRIYSFZ-IZZNHLLZSA-N 475.662 5.915 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225158993 YFDWYGVULAHIQP-MSOLQXFVSA-N 465.421 5.321 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCSCc1ccc(Cl)cc1 225271277 DBTWWFDLYMSCIY-JCMHNJIXSA-N 454.979 5.062 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 225283840 IPXJJNYXRUBZBP-HZPDHXFCSA-N 453.435 5.418 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)N[C@H](C)CC)cc1OCC 225549523 IJSHVVMKWSOBKO-RDGATRHJSA-N 482.665 5.447 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225595467 UMCZZOWHCYGPGF-INIZCTEOSA-N 453.435 5.336 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 225632497 XQUXDWQTFMIDEF-JTSKRJEESA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 225721448 SKOBOHAIMWZKDR-BTYIYWSLSA-N 469.384 5.233 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225800276 JSOJFPDXBYEYTO-UHFFFAOYSA-N 487.046 5.690 0 40 JKAB Cc1ccc2cc(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(O)nc2c1C 253500373 IEDKJRAHJOMPDJ-NOZRDPDXSA-N 478.641 5.037 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C 255976097 HFGSQOYIOKBQOW-XIGDWROSSA-N 472.710 6.060 0 40 JKAB biogenic COc1ccc(C2(C(=O)N3CCC(c4cccc(Cc5ccccc5)n4)CC3)CCOCC2)cc1 257264538 LUWXNLUXVNBAHU-UHFFFAOYSA-N 470.613 5.135 0 40 JKAB O=C(CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1)Nc1cccc(Cl)c1 408561355 IGUGZUMYWSNQPT-UHFFFAOYSA-N 453.709 5.187 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2C)cc1C 408616264 FNMNMHNPCSKDMA-UHFFFAOYSA-N 496.938 6.337 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(C(C)C)c(OC)cc2C)C(=O)O)o1 408634664 WGJYRGHLZVRXCH-JMIUGGIZSA-N 474.966 6.057 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)c(C)c1 408639251 FIUOAPNGKCKGHM-HSZRJFAPSA-N 450.538 6.241 0 40 JKAB CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408640284 IKZFNNIIXLYKRI-RUZDIDTESA-N 478.592 6.749 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2cc(C)cc(C)c2)cc1 408645003 IYPYFJBXJLHNAM-UHFFFAOYSA-N 488.584 5.949 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(C)c2)cc1 408648806 ZUDHPAQEIPYRPR-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c2)c1 408670235 IKBYALJCWMQHHS-UHFFFAOYSA-N 471.296 5.064 0 40 JKAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1C 408674955 NLMGTSKTBJTQNC-UHFFFAOYSA-N 470.616 5.152 0 40 JKAB CCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 408676493 DDJYRMWCOJTDAR-AGTZKDDFSA-N 498.582 5.898 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408696004 YPYUFNXEYYSMNJ-JOCHJYFZSA-N 493.412 5.899 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cc(Cl)ccc3C)nn2-c2cc(Cl)ccc2C)c1 408697429 HJKRUGRSXYAKTG-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704926 VTKLJEXSNWODQV-HHHXNRCGSA-N 479.045 6.491 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408705852 OQQWOYJVPXFJMT-UHFFFAOYSA-N 479.385 5.592 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2s1 408751083 WFECZEWSJMFMJC-IRXDYDNUSA-N 483.615 5.165 0 40 JKAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1 408924238 DYGXBLYBSMIYNH-UHFFFAOYSA-N 490.650 6.129 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCc1ccc(F)cc1 408985977 BNUKVDYDUJUXBG-UHFFFAOYSA-N 478.589 6.840 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(OCc3cccc(C)c3)ccc3ccccc23)C1=O 409011703 OGVDQLCSAJMQEK-WORIPGKHSA-N 475.566 5.715 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(Br)c(C)c3)cc2)S(C)(=O)=O)cc1 409028525 OGSULAKLVJIVTO-UHFFFAOYSA-N 487.419 5.284 0 40 JKAB CCc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccc(Cl)cc2)cc1 409087622 JFBSKMTYCIEIRP-UHFFFAOYSA-N 463.006 5.559 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409116533 OCAOGVGBCNCLHA-UHFFFAOYSA-N 479.627 5.448 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2c(CC)cccc2CC)S(=O)(=O)c2ccccc2)cc1 409121208 SXUZIZFKSMXTNS-UHFFFAOYSA-N 466.603 5.044 0 40 JKAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21 409127530 NORMJJCLMJQRNJ-JAIQZWGSSA-N 454.935 5.094 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 409138384 AXSKZNOIEFLGFJ-UHFFFAOYSA-N 464.631 5.647 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(CC)cc2)C1=O 409175196 XGOOVKTZMBJBHC-HZHRSRAPSA-N 460.555 5.476 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC(=O)OC 409195082 REXOWMQRBUGKLW-LICLKQGHSA-N 482.341 5.185 0 40 JKAB COc1ccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccccc3)n2C)cc1Br 409204190 DBRQMGBSJWKIIF-LCUIJRPUSA-N 479.399 5.933 0 40 JKAB Cn1c(-c2ccccc2)c(-c2ccccc2)s/c1=N\C(=O)c1ccccc1I 409206176 MVPYZBDBIHVXMS-BZZOAKBMSA-N 496.373 5.766 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)c2ccccc12 409356069 FGEAUMJXPYIVLO-BUVRLJJBSA-N 468.534 5.677 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)c(C)c2)cc1 409375128 FZFMFLSOZIIVAK-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)cc1C 409375735 OOOLRAFCGVWAQY-UHFFFAOYSA-N 486.999 7.379 0 40 JKAB CC(C)Cn1nc(-c2cc(OCc3ccccc3)ccc2OCC(=O)O)cc1-c1ccc(Cl)cc1 585265157 XCYGLYWECIZFEK-UHFFFAOYSA-N 490.987 6.569 0 40 JKAB COc1ccc(-c2ccc(C(=O)O)c(COc3cc(C)ccc3C)n2)c(OCc2ccccc2)c1 585265867 SXVFANSSYCIRKR-UHFFFAOYSA-N 469.537 6.230 0 40 JKAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCCn3ccc(C)n3)cc2)CC1 585273411 NQWLTXOHQTWFPU-LJAQVGFWSA-N 477.649 5.419 0 40 JKAB O=S(=O)(Nc1cccc2cccnc12)c1nc(-c2ccccc2)oc1-c1ccc(Cl)cc1 606422368 QPZMJUZETRUYCK-UHFFFAOYSA-N 461.930 6.011 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccc(Cl)cn2)[C@@H](CC(C)C)COc2ccccc2C1=O 643584658 SKKIWUDGEQYWOC-QFIPXVFZSA-N 486.056 5.707 0 40 JKAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc2ccccc2[nH]1 2037846583 SCRMYRSJSVBBNE-DYXRGMLLSA-N 455.602 5.173 0 40 JKAB CC(=O)Nc1cccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1 646576 FTXPGPZFXVRDGY-CYBMUJFWSA-N 460.481 5.240 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccc(Cl)cc3C)[C@H]2c2ccc(C(=O)OC)cc2)cc1 720684 OUAFAMQEINXCCT-DNQXCXABSA-N 493.943 5.147 0 40 JKAB O=C(Nc1ccccc1)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 990892 WICBQKUXBWCUJE-PAIGMYNKSA-N 470.528 5.336 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1F 1088861 FEXLRFNRYSTENV-UHFFFAOYSA-N 457.889 5.048 0 40 JKAB Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 1567316 GNZHVEIGGFMLSP-ZEQKJWHPSA-N 481.379 6.204 0 40 JKAB in-man Cc1cccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nc3sc4c(c3c2=O)CCCC4)c1 1813855 XEVLKEIITVIBEE-UHFFFAOYSA-N 487.477 7.234 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1cc(Cl)ccc1Cl 1882924 DQFGYIXEZFEAEY-UHFFFAOYSA-N 452.124 7.361 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc4c(c3c2)CCCC4)cc1 1890060 BLMCKJJNDFRIFD-UHFFFAOYSA-N 493.669 6.911 0 40 JKAB Cc1cc2nc(-c3cc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)ccc3O)oc2cc1C 2050910 QXKMEIQGAHYPTM-UHFFFAOYSA-N 458.901 6.983 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)cc1Cl 2052328 HOMBLQWMXFMBFU-UHFFFAOYSA-N 491.772 7.625 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c3cc(C)cc(C)c3n2)c1 2079755 HIVUHTOLULUEMT-UHFFFAOYSA-N 451.353 7.086 0 40 JKAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(C)s2)nc2ccccc12 2086572 YCOMXCYKXXTEOW-UHFFFAOYSA-N 484.602 7.039 0 40 JKAB CC(C)(C)c1ccc(OCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)cc1 2189257 BRNSCTLXARIELO-UHFFFAOYSA-N 486.641 5.552 0 40 JKAB Cc1ccccc1-c1nc2nc3ccccc3nc2n1-c1cccc(I)c1 2229393 HUPXAPGIFWJUFV-UHFFFAOYSA-N 462.294 5.549 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccc(Oc3nc(-c4ccncc4)nc4ccccc34)cc2)c1 2237197 ZMFNFBKNVMZTOY-UHFFFAOYSA-N 478.508 5.754 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)c(C)c1 2277893 WVNWUEVAWGAJKN-UHFFFAOYSA-N 451.114 5.187 0 40 JKAB Cc1cc(Cl)cc(C)c1OCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 2305046 XYHRNUAPKBNONI-UHFFFAOYSA-N 467.396 6.846 0 40 JKAB O=C1C(Nc2ccc(Br)cc2)=C[C@@H](c2ccccc2)N1c1ccc(Br)cc1 2338594 VPDMIFBMKKHBHS-NRFANRHFSA-N 484.191 6.296 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2cc(C)c(Cl)c(C)c2)cc1 2434112 SEFUTNATQUAFII-UHFFFAOYSA-N 477.004 6.592 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cc(-c5ccccc5)nn4-c4ccccc4)cc3)sc2c1 2656668 FCOLOLJGASWRMF-UHFFFAOYSA-N 486.600 7.377 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc(C)cc1 2692604 FQTHBSXYCURDJQ-UHFFFAOYSA-N 485.565 5.239 0 40 JKAB CC(C)(C)c1cc(-c2ccc(Cl)cc2)n(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)n1 2743341 PNDICLUTYLDMOT-UHFFFAOYSA-N 465.988 7.009 0 40 JKAB COC(=O)c1cc(C)sc1NC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2759201 AJXLQENOTCOASP-UHFFFAOYSA-N 481.371 6.073 0 40 JKAB O=c1cc(CSc2nc(Nc3ccc4c(c3)OCO4)c3ccccc3n2)nc2ccc(Cl)cn12 2948934 MVBGQQBYRCWISJ-UHFFFAOYSA-N 489.944 5.056 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4Cl)c3N2)cc1 3012619 PDUQDDAYKVGRPC-IRXDYDNUSA-N 469.294 6.411 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 3230139 VYUXWGQMVQASEZ-UHFFFAOYSA-N 450.240 5.352 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F 3251665 RWLTVBGJZQOKNE-QGZVFWFLSA-N 461.562 5.769 0 40 JKAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)OCC(=O)N1c2ccccc2Sc2ccccc21 3362301 ZAICVUCJHDNMNS-UHFFFAOYSA-N 499.544 5.033 0 40 JKAB Cc1ccccc1-c1nc2ccc(Cc3ccc4nc(-c5ccccc5C)oc(=O)c4c3)cc2c(=O)o1 3663491 RLRJUVQGNNSCLC-UHFFFAOYSA-N 486.527 6.231 0 40 JKAB COc1ccc(NC(=O)c2c(C)nn3c(C(F)(F)F)cc(-c4ccc(Cl)cc4)nc23)cc1OC 4181697 XIHKLOSOWLVLSN-UHFFFAOYSA-N 490.869 5.646 0 40 JKAB c1cc2sc3ccc(OCCCN4CCCCC4)cc3c2cc1OCCCN1CCCCC1 5492651 WDYBGTOAKZIVRX-UHFFFAOYSA-N 466.691 6.564 0 40 JKAB C[C@@H](Sc1nnc(CNc2cccc(C(F)(F)F)c2)n1-c1ccccc1)C(=O)Nc1ccccc1 6177445 PYLUFNLGMRKLHS-QGZVFWFLSA-N 497.546 6.018 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nn(C23CC4CC(CC(C4)C2)C3)cc1Br 8430462 HMLPGTKGYVKZLD-UHFFFAOYSA-N 450.380 5.976 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(c3ccc(Nc4ccccc4)cc3)C(C)C)o2)cc1 8710764 VGXJIVZQTHPPRH-UHFFFAOYSA-N 474.586 6.023 0 40 JKAB CC(C)N(C(=O)Cn1c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21)c1ccccc1 8755076 FTLWWWIPKNXMTO-FQEVSTJZSA-N 487.003 5.652 0 40 JKAB COc1ccccc1OCc1c(C(=O)Nc2ncc(Cc3cccc(C)c3)s2)oc2ccccc12 8818933 JDACGOTUGOFVLI-UHFFFAOYSA-N 484.577 6.628 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1NC(=O)c1ccco1 8832912 MEZZIBJFNINOGC-UHFFFAOYSA-N 485.565 5.546 0 40 JKAB COc1ccc(CCn2c(-c3ccc(C(C)(C)C)cc3)nc3nc4ccccc4nc32)cc1OC 8836477 CHTTWKJOQGDWDU-UHFFFAOYSA-N 466.585 6.204 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3F)n2C)c(C)n1CCc1cccs1 8862139 XHIJPWOKGMNQCD-UHFFFAOYSA-N 454.596 5.319 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(C)cc2)CC1=O 8871316 BZEVMHVESSYQNM-NRFANRHFSA-N 455.558 5.343 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OCc4ccccc4)c(OC)c2)N3)C1 8919893 HDIJGHQJURBOCL-FNZWTVRRSA-N 490.669 7.306 0 40 JKAB O=C(Cc1cccs1)NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12 8924269 JQTKLCRFRVSFCI-UHFFFAOYSA-N 471.445 6.110 0 40 JKAB CCOC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc12 8974131 CAALEERKKBMCKO-UHFFFAOYSA-N 480.380 5.406 0 40 JKAB COc1cccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2cccc(F)c2)c1OCc1cccc(F)c1 8990344 KGYPDPRDSZUCNM-QFIPXVFZSA-N 475.495 6.170 0 40 JKAB O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccc(SC(F)F)cc1 9167161 QJNXIRIBGYEWFI-UHFFFAOYSA-N 472.567 5.702 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)n1 9185046 PNDCQQPMVWNSFP-UHFFFAOYSA-N 469.570 5.984 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(Br)cc2)n1 9193179 ADMFQMCGOKUHLN-FQEVSTJZSA-N 465.278 5.148 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)nnc2N2CCOCC2)cc1 9205852 ZJSDCEDHCBHHAM-NRFANRHFSA-N 499.640 5.199 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5Cl)nc4c32)cc1 9210571 WTSXHOPYDGUZIE-DEOSSOPVSA-N 490.950 6.892 0 40 JKAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2c(C)cc(Br)cc2CC)cc1 9296369 OEJALVKYSFNILZ-UHFFFAOYSA-N 489.439 5.339 0 40 JKAB Fc1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccc(Cl)cc2)cc1 9296417 IGBAZCMWNJZHMW-UHFFFAOYSA-N 469.954 6.131 0 40 JKAB Cc1ccc(NC(=O)CSc2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)cc1C 9344354 DVAUNVPFYPFAEJ-UHFFFAOYSA-N 493.076 7.003 0 40 JKAB CCOc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@@H]3c2ccccc2OC)cc1OC 9346142 BDIZVKCFHCQOAW-VSGBNLITSA-N 496.567 5.215 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccccc1 9370675 YFTQFBKVCGFYPL-SANMLTNESA-N 465.984 6.452 0 40 JKAB CCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3OC)c3ccccc23)cc1 9394689 QLXPKFICFZOBGA-UHFFFAOYSA-N 487.625 5.373 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)CCC(=O)c1cccs1 9579598 FMPUHNQFTCXKGN-UHFFFAOYSA-N 462.980 5.112 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1ccc(Br)cc1)Nc1ccccc1 9599246 YAMNDDSHBHJVCE-UHFFFAOYSA-N 456.409 5.683 0 40 JKAB Cc1cc(C)cc(-c2nnc(SCC(=O)NCCC(c3ccccc3)c3ccccc3)o2)c1 9669428 UTMSVPVZCWCHLD-UHFFFAOYSA-N 457.599 5.784 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1 9689956 YSNKVVKYQSQPPH-UHFFFAOYSA-N 495.532 5.063 0 40 JKAB Cn1c(SCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)nnc1-c1ccccc1 9716013 WJKHPUXQTQGSAY-UHFFFAOYSA-N 466.570 5.066 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCC[C@H](c2nc3ccccc3s2)C1 9823139 QQJPUKMXYCSRFM-HNNXBMFYSA-N 471.007 5.498 0 40 JKAB C[C@@H](Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1ccc(Cl)cc1 9892755 SSCKJFUQFIDTDU-MRXNPFEDSA-N 459.941 5.451 0 40 JKAB O=C(NCCSCc1ccccc1F)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 10281317 JESPEFBQWUBJDR-MHZLTWQESA-N 494.657 5.306 0 40 JKAB C[C@H]1Cc2nc(SCC(=O)Nc3cccc4ccccc34)n(Cc3ccccc3)c(=O)c2S1 11726621 BDPSXHKVXRPUET-KRWDZBQOSA-N 473.623 5.212 0 40 JKAB Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)CCC2CCCC2)[nH]c(=O)c1Cc1ccccc1 11855392 YJHRXFYQHMRNFV-UHFFFAOYSA-N 487.629 5.492 0 40 JKAB COc1ccc(CNC(=O)CCc2c(C)c3cc4c(C(C)(C)C)coc4c(C)c3oc2=O)cc1 11867420 YETYSMWNDKYBRF-UHFFFAOYSA-N 461.558 5.711 0 40 JKAB Fc1ccc(-n2c(CN3CCCCC3)nnc2SCc2nnc(-c3ccccc3Cl)o2)cc1 12136534 GIPAEJIEUKBEOR-UHFFFAOYSA-N 484.988 5.388 0 40 JKAB CCc1ccccc1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2c1N 12250011 YZPCJTREPPWGQQ-UHFFFAOYSA-N 463.606 7.336 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)O[C@@]4(C)CCC[C@](C)(CCC=C(C)C)O[C@@]34C)c2c1 12363901 BUTUMPYYCCFCIX-GMQQYTKMSA-N 454.611 6.352 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2cccc(Cl)c2Cl)NC(=O)N1 12619167 SCSUZXLSWLSINJ-INIZCTEOSA-N 455.139 5.023 0 40 JKAB CCc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c2c3c(sc2n1)C[C@H](C(C)(C)C)CC3 12638488 MDIMPHFIUWSMSS-GOSISDBHSA-N 493.746 5.924 0 40 JKAB Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2)cc1C 12762658 NFPFAENBUPFSNR-UHFFFAOYSA-N 469.570 5.057 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccccc3)=NN2C(=O)CCCC(=O)O)cc1 12779328 ALPXGVLWUZAQSL-MHZLTWQESA-N 492.579 5.780 0 40 JKAB Cc1c(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)sc2nc(-c3ccco3)[nH]c(=O)c12 12786096 BYYXACXUQNMKSV-UHFFFAOYSA-N 477.571 5.015 0 40 JKAB COc1c(Br)cc(Cl)cc1NC(=O)c1cccc(OCc2cscn2)c1 12921455 DODGYKKCCRHXGD-UHFFFAOYSA-N 453.745 5.399 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)Cc1cccc2ccccc12)c1ccccc1 13063060 NNDJYLRXPHUIIM-HXUWFJFHSA-N 466.537 5.055 0 40 JKAB CC[C@H](c1nnc(SCc2nc(-c3cccc(Cl)c3)no2)n1Cc1ccccc1)N(C)C 13112320 DAIGLONTXLCBIH-LJQANCHMSA-N 469.014 5.335 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\Nc3ccc(N4CCCCC4)cc3)c3ccccc3C2=O)cc1 13129197 UBBFKQVDIYUYNF-DIBXZPPDSA-N 467.569 5.321 0 40 JKAB CCOc1ccc(C(=O)OCc2ccc(-c3cccc(Cl)c3Cl)o2)cc1Br 13129824 XBOPVKNOMODTBI-UHFFFAOYSA-N 470.146 6.772 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc4ccccc4c3)C2=O)ccc1OCc1ccccc1 13146165 SHBLYFAIMKNYFX-PKAZHMFMSA-N 481.573 6.664 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)Cc2cccs2)o1 13497536 HWSRLHQBOZGYLC-DEOSSOPVSA-N 471.022 5.674 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 13499214 XBLNBFFXLORARK-UHFFFAOYSA-N 481.017 5.498 0 40 JKAB Cc1ccc(C)c(N(CC(=O)NC(C)(C)C)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1 13502613 CSHTXSZTWMIWKA-UHFFFAOYSA-N 474.630 5.574 0 40 JKAB Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 13502631 LZKLDSZAHSQBMF-UHFFFAOYSA-N 472.614 5.409 0 40 JKAB Cc1ccc(CN(CC(=O)NC2CCCC2)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1 13502637 SKYSONXTSNUIPP-UHFFFAOYSA-N 486.641 5.405 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1)OCc1ccccc1 13574094 DSWHPGDHHZAUEY-DEOSSOPVSA-N 496.592 5.768 0 40 JKAB C[C@H]1CC2=C(N=C3SC=C(c4ccccc4)N3[C@@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1 13810573 ZXHHIROWEIPOGT-UMTNXRLFSA-N 482.599 8.191 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C2CCCCC2)cc1 14135462 DEPMMCUYTLGGCG-UHFFFAOYSA-N 494.682 6.108 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccccc1Cl 14275315 LABCPEOGZRCRJI-UHFFFAOYSA-N 492.840 7.050 0 40 JKAB COc1ccc(-c2csc3c2NC(=O)C[C@@H]3c2ccc(OCc3cccc(F)c3)cc2)cc1OC 15106949 NBYHEHVEGACWOE-JOCHJYFZSA-N 489.568 6.625 0 40 JKAB C/C(=C\c1ccccc1)[C@H]1C(=O)N(c2cccc(C)c2C)CC(=O)N1c1ccc(Br)cc1 15412955 JMOUXDIRPIAXFW-DXCHCPKQSA-N 489.413 5.918 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16000190 WYVLITHPQAOOSC-CBPXPLCBSA-N 495.387 5.453 0 40 JKAB COc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccccc1 16195709 GYPZNXFWTKUMRH-UHFFFAOYSA-N 465.391 5.850 0 40 JKAB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCC)nn32)cc1OC 17315382 BEBRAKSUZIPRDH-QFIPXVFZSA-N 479.606 5.033 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(C)cc1 20050192 ATZXYBNEQUDQMP-QHCPKHFHSA-N 456.995 5.355 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CSCc3ccc(Cl)cc3)c2)cc1 20110492 OQLDXRGJQYVWFK-UHFFFAOYSA-N 452.019 6.740 0 40 JKAB COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 20491296 SZBVYAZTNGMYMI-JWQCQUIFSA-N 498.608 5.182 0 40 JKAB COc1cc(CN2COc3c(Cl)cc4c(-c5ccccc5)cc(=O)oc4c3C2)cc(OC)c1OC 20502640 PMTUGORLDJXTMY-UHFFFAOYSA-N 493.943 5.491 0 40 JKAB CCCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1csc2c1CCCC2 20595935 APQLDJSCPRHLFR-UHFFFAOYSA-N 466.701 7.020 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1 21548917 GSIHNWXQXINMPT-KRWDZBQOSA-N 476.989 5.910 0 40 JKAB C[C@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(Cl)cc1F 21937499 KCEFDNKMRHEDMX-QKKBWIMNSA-N 492.963 5.571 0 40 JKAB COc1cccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3cccc(OC)c3)c2Cl)c1 22563835 RYVMWAPENURODI-UHFFFAOYSA-N 457.332 6.729 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cccc(Cl)c2Cl)cc1 22757604 GYCLWJKKLNNDHT-UHFFFAOYSA-N 497.205 7.324 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)N[C@@H]3CCCc4ccccc43)nc2c1 25423093 KIHMYEVZAPOHCZ-RUZDIDTESA-N 454.595 6.196 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N(C)c3ccccc3)n2-c2cc(C)ccc2C)c1 28247920 SVDHFZIREGGNKB-UHFFFAOYSA-N 487.629 5.260 0 40 JKAB CN(C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(C(C)(C)C)cc1 32622878 YBTYKVSPERYRQV-JOCHJYFZSA-N 452.982 5.241 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 32945204 ADGSQSRGGPUOQQ-UHFFFAOYSA-N 486.663 5.532 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3Cl)c(OCC)c2)cc1 33768348 MRKPOKZXSFPIGI-UHFFFAOYSA-N 454.954 5.767 0 40 JKAB CC[C@H]1CCCCN1CC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C)c1)CC[C@@H](C(C)(C)C)C2 33912335 DNSDVZRCKQMJSK-IRLDBZIGSA-N 495.733 6.663 0 40 JKAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@@H](c2ccc(Cl)cc2)[C@H]2CSCN21 35375591 RGTNNAVPXXMIQX-TVPUMLRDSA-N 497.041 5.229 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2c(C)noc2-c2ccc(C)cc2)cc1 35672305 PKLMFVRKDMUUOM-UHFFFAOYSA-N 480.520 6.587 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)C1CCN(Cc2ccccc2Cl)CC1 39756168 PYUUBCVDYBWJDV-UHFFFAOYSA-N 471.881 5.908 0 40 JKAB O=C(Nc1ccc(CNC(=O)[C@@H]2CC=CC[C@H]2c2nc3ccccc3s2)cc1)c1ccco1 40062097 KLZCMOOENQFSMB-WOJBJXKFSA-N 457.555 5.508 0 40 JKAB COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4Cl)sc3c2)c1 41078216 KRPXTKQRIXJYRJ-UHFFFAOYSA-N 484.002 5.941 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1 57316198 NDNYLTDYDBEUMC-SDNWHVSQSA-N 480.549 5.985 0 40 JKAB CCC(CC)(NC(=O)c1cnn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(C(F)(F)F)cc1 66124264 UIEIUOAVASUIBV-JOCHJYFZSA-N 484.566 6.639 0 40 JKAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCc4ccccc42)c2ccccc23)cc1 67240946 PQNFLXZDBNFGQU-UHFFFAOYSA-N 483.597 5.318 0 40 JKAB O=C1[C@@H]2C[C@@H](CN2Cc2ccc(F)cc2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 96111956 ZULISYZAERTXHS-GMAHTHKFSA-N 486.465 5.293 0 40 JKAB biogenic,in-vitro CCOC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(F)cc(F)c21 100877802 UBHGMPIJZFPSCY-GFMRDNFCSA-N 466.918 5.153 0 40 JKAB O=C(COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(Cl)cc1F 102419090 OFMBDHPCKCFGNX-CJKMCJCZSA-N 458.755 5.085 0 40 JKAB C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)c1ccccc1 108823501 INULRELTMTYKCU-AQCRLBJHSA-N 494.636 5.749 0 40 JKAB C[C@@H]1[C@@H](NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)CCC[C@H]1C 108862634 PPLHKITUTHCKBG-GUXCAODWSA-N 456.562 5.246 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 138762785 OVCAQDUZAOCCEJ-UHFFFAOYSA-N 470.875 5.266 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)/C(=C/c1ccccc1)c1ccccc1 215963900 XXAKLVFWAAUYBX-XIEYBQDHSA-N 455.539 5.062 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc4ccccc4c3)ccc2Cl)c1 222771760 UHJKSNUGLCYJEU-UHFFFAOYSA-N 479.001 5.841 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)Cc2ccc(Cl)cc2)cc1 222846196 BBHOZZIFBVXHDP-LJQANCHMSA-N 469.412 5.578 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(C)cc1 223162906 OTTYFOGOEXIEMM-MUUNZHRXSA-N 472.629 5.239 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 223317246 PXOYIBFWMNNFHB-OAQYLSRUSA-N 451.394 5.049 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223364344 LZPRVIIRHNCBFV-KRWDZBQOSA-N 499.866 5.976 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223375700 XCKLNUQJVWKMNN-CQSZACIVSA-N 473.803 5.662 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCCc1ccc(OC)c(OC)c1)c1ccccc1 223409969 OAHSBQYBBYMCNU-HHHXNRCGSA-N 495.019 5.196 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)C)cc1 223445960 AOJNZSIQKNGYQN-MUUNZHRXSA-N 474.620 5.658 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n(-c2ccccc2)c1C 223480504 RCHYVRZUNLSFDI-UIOOFZCWSA-N 453.615 5.365 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1C 223484433 YLGSOJWFUBUJRM-SFHVURJKSA-N 470.557 5.054 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 223856608 TUYDSWNVJQDVGJ-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)ccc1NC(=O)C(C)C 224100326 NBRLDTZDCSJAMK-SXOMAYOGSA-N 495.652 5.952 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc2c(c1)oc1ccccc12 224102571 GTZNVXZWQCRFNN-UHFFFAOYSA-N 462.571 5.567 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224223226 HOXOTJGBUPLASD-MHZLTWQESA-N 472.629 5.237 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1C 224285724 BRYUKUSGXZBXOC-VSGBNLITSA-N 466.654 6.592 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 224342348 RNRQIJLQERXQPY-VWLOTQADSA-N 497.466 6.091 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Br)c2)cc1 224407915 QLFSXTZMAKBUOD-GOTSBHOMSA-N 493.405 5.951 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 224419117 XCUILVNZPCRXTJ-AREMUKBSSA-N 495.038 5.967 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C)cc2)S(C)(=O)=O)c1 224435597 AQYDTBNUQWIHCF-UHFFFAOYSA-N 456.995 5.484 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1COc1cccc2ccccc12 224632721 AFSXHBVVEZFVII-UHFFFAOYSA-N 457.526 6.087 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1 224677832 JLVJGBUPZBLUEQ-RRPNLBNLSA-N 468.626 6.742 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224725874 IEFTZEOQDNYCAP-RUZDIDTESA-N 471.085 6.150 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 224780398 RQQAZMTWWGZUCN-FQEVSTJZSA-N 479.020 5.738 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C(C)C)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224792668 DRHGWYUAKJGYMS-NDEPHWFRSA-N 486.656 5.662 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 224902679 AWWLXXFCIUOYGH-GDLZYMKVSA-N 486.656 5.797 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2Cl)cc1C 224912275 ZMKGWTVKDQQHOS-UHFFFAOYSA-N 484.021 5.610 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225143912 MXNGUBDOXYKCLC-IBGZPJMESA-N 457.014 5.147 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 225157204 XDHUSEKLIQQSSS-QHCPKHFHSA-N 460.977 5.114 0 40 JKAB COc1cccc(OC)c1C(=O)N1CCS/C1=C/c1csc(Nc2ccc(F)cc2)n1 225253376 BNMGGDYVQUPAMT-XDHOZWIPSA-N 457.552 5.231 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225270735 XPJITEMWNJYHGG-LJAQVGFWSA-N 468.641 5.627 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 225273955 YKAJYNIRLQDNKD-XMMPIXPASA-N 491.459 5.937 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 225280307 LNNDQFUWYYYKGS-MSOLQXFVSA-N 493.475 6.002 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1 225335312 GBZVZVKEXIMOIR-PMACEKPBSA-N 474.449 5.870 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 225335427 GFVITASNBPOTKB-NRFANRHFSA-N 467.462 5.809 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 225383372 AIBJAHHAJQBRKA-QZTJIDSGSA-N 463.043 5.163 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225454922 DKTOACZZMPWLQE-MRXNPFEDSA-N 453.435 5.169 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 225456612 JFYRDJAMYMXVHF-HHHXNRCGSA-N 493.047 5.448 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 225481201 OSFCLUUKPXHLQK-MUUNZHRXSA-N 474.620 5.541 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(F)c1)Nc1ccccc1 225533448 RCRNYINBXKQKAT-FTJBHMTQSA-N 485.588 5.013 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1 225636409 RFEQLSSVWVOBRW-RUZDIDTESA-N 481.061 5.349 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225645294 CVZCSUNADPPMOH-QGZVFWFLSA-N 465.421 5.438 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(N2CCCC2)cc(N2CCCC2)n1 225920326 RQMJHMMVDYBAQF-UHFFFAOYSA-N 483.041 5.077 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 226518473 DGNLCZITFRQYEH-VAXLJCBTSA-N 480.389 5.291 0 40 JKAB CC[C@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)c1ccccc1 251329682 XXKMPSOWEGGEBU-LPPUWEFUSA-N 475.338 5.614 0 40 JKAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)C3(C)CCN(C4CCCC4)CC3)C2)n1 257225619 FHALKHZWLCCCHM-JOCHJYFZSA-N 461.650 5.508 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccn4nccc24)C3)c1 257226507 FKWUUHVUUCUFHQ-ZEQRLZLVSA-N 470.573 5.144 0 40 JKAB Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2Cc2ccccc2OCc2ccccn2)n1 257247472 IZEAIEDKKUHDCF-VWLOTQADSA-N 469.564 5.566 0 40 JKAB O=C(O)COc1cc(F)c(F)cc1-c1cc(-c2cccc(F)c2)n(CCc2ccccc2)n1 257267474 MHLPDGNAQKDASP-UHFFFAOYSA-N 452.432 5.341 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2ccnc(-c3scnc3C)c2)o1 257289282 PXXIAURCHWVUCL-JOCHJYFZSA-N 474.586 5.468 0 40 JKAB Cc1ccc(C(=O)N2CCC(Cc3cccc4cccnc34)CC2)cc1NCc1cccnc1 257307456 SYROIMCAOVCASR-UHFFFAOYSA-N 450.586 5.645 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1)S(C)(=O)=O 260770840 UKEJOXMUZPOPPI-JOCHJYFZSA-N 464.631 5.021 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2)S(C)(=O)=O)c1 260912402 AVECAAQTRATNQS-JOCHJYFZSA-N 464.631 5.377 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(OC)c(Br)c2)n(CC)c1-c1ccc(C)c(C)c1 408563350 VKGZSYPDUAETRF-LCUIJRPUSA-N 487.463 6.318 0 40 JKAB O=C(Nc1ccc(F)cc1)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Cl)ccc21 408578657 LHVGYMVMKVARTI-UHFFFAOYSA-N 485.302 5.048 0 40 JKAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(OC(F)F)cc1 408600206 WZEODSHFCGQLKX-UHFFFAOYSA-N 489.331 5.033 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)O)n[nH]1 408633487 YZZGCFCKRACHSU-XKZIYDEJSA-N 493.972 5.931 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4cc(C)ccc4C(C)C)cc3)C2)cc1 408639757 YQEAMONHKZBLIQ-QHCPKHFHSA-N 485.580 5.998 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1cc(C(F)(F)F)ccc1Cl 408648822 ZXWMWZHSTWNNRL-UHFFFAOYSA-N 484.861 6.370 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1C(C)C 408694186 FBLZEBDKKWFCRS-GOSISDBHSA-N 452.576 5.110 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12 408719241 AZWGGCXBNNRFSK-VTVDOTNSSA-N 489.615 6.409 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccccc2OCc2ccccc2)C1=O 408805402 AVOMNCBNMWBEPN-DJOQAZECSA-N 483.657 7.320 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409003196 FGMJTVHIXQVMIU-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCOc1cc(/C=C2/N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccccc1C 409003896 MAOOMQKGFONKPK-FYJGNVAPSA-N 491.927 5.619 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1cc(Br)ccc1OCc1cccc(F)c1 409098586 OJNKNVRYYDNHEL-GRSHGNNSSA-N 492.266 6.679 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1 409099015 PLNRUQBFOPASJK-UHFFFAOYSA-N 469.397 5.896 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC(C)C)ccc1Br 409106695 SQMKXGFEXQZTDT-UHFFFAOYSA-N 493.858 6.056 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409109301 BFUAWSXBXOUNTQ-UHFFFAOYSA-N 490.419 5.844 0 40 JKAB Cc1ccc(C)c(NCc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)c1 409121580 YPYPAXJSHOBYGC-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CCCc4ccccc4)C3=O)cn(Cc3ccc(F)cc3)c12 409123553 COPOVJSUFZVPDB-IMRQLAEWSA-N 498.623 7.060 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCCOc4ccccc4)c3)C2=O)c1 409154389 AAYXYCHZOVITBO-JJIBRWJFSA-N 488.565 5.128 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O)Nc1cccc(Cl)c1 409167140 HODQOYRECCLUSC-YBFXNURJSA-N 473.337 5.928 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)c4ccc(Br)cc4)C3=O)c[nH]c12 409226727 RZVSUXRSAZZSII-GRSHGNNSSA-N 469.360 5.412 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C1=O 409250552 RAHKXBXICXWFNA-CAOOACKPSA-N 491.223 7.326 0 40 JKAB CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)O)CCc4ccccc4)ccc3O2)cc1 585266680 GCBWWVFQYTWIMV-SSEXGKCCSA-N 471.597 5.345 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(Cl)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562116 DQOPAJLCUAVLQF-VWLOTQADSA-N 491.031 5.728 0 40 JKAB CC(C)N1CCN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(CC2CC2)CCCCCO3)CC1 643580660 ZJTNTIOZSCGYJH-UHFFFAOYSA-N 489.704 5.218 0 40 JKAB Cc1cnccc1CN1CCC(N2C(=O)NCCCc3ccccc3[C@H]2c2ccccc2)CC1 2037978378 SZTQWXRNHJONNF-MUUNZHRXSA-N 454.618 5.102 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2Cc2ccccc2)cc1 650521 UZQHIPAIUICKRE-UHFFFAOYSA-N 486.641 5.870 0 40 JKAB O=C(c1ccccc1)N1CCCC[C@H](Sc2ncnc3sc(-c4ccccc4)cc23)C1=O 710394 MWZFEHXDGRKTNG-FQEVSTJZSA-N 459.596 5.672 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)C(F)(F)F)c2C(=O)Nc2ccc(Br)cc2)C1 837699 ALEZKIKHIZIOCF-SECBINFHSA-N 461.303 5.389 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)Nc1ccc(Cl)cc1 916182 XOJLURSMNDNAEK-UHFFFAOYSA-N 464.978 5.290 0 40 JKAB Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4c5ccccc5Sc5ccccc54)o3)cc2c1C 1223308 KPMBVQKYLLQOKJ-UHFFFAOYSA-N 484.606 6.756 0 40 JKAB CCc1cc([C@H](c2cccc(OC)c2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1 1235995 CHUIUPSMCNTOKY-VWLOTQADSA-N 463.647 5.298 0 40 JKAB COc1ccc(C)cc1N(C(=O)c1sc(C)nc1C)[C@H](C(=O)NCc1ccco1)c1ccccc1 1364997 GBGQHDRLHAAIJD-DEOSSOPVSA-N 489.597 5.374 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccs2)n1CCc1ccccc1 1421376 XOXZFEQMRZCELA-UHFFFAOYSA-N 469.035 5.942 0 40 JKAB O=C(COC(=O)[C@@H](CC(=O)c1ccccc1)Cc1ccccc1)c1ccc(-c2ccccc2)cc1 1597592 FMPQADBPHYCLFK-MUUNZHRXSA-N 462.545 6.211 0 40 JKAB Cc1ccc(-c2csc3nc(SCc4c(C)noc4C)n(-c4ccccc4)c(=O)c23)cc1C 1895196 XPYZPUBEDRNVPI-UHFFFAOYSA-N 473.623 6.628 0 40 JKAB CCc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)c2)cc1 1954082 ZCEOZXAKRDJTGX-UHFFFAOYSA-N 451.954 5.065 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)C(c1ccccc1)c1ccccc1 2052206 YEPWZKXAFBDKPR-UHFFFAOYSA-N 463.562 6.140 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cc(-c2ccccc2)nc2ccccc12 2079693 OOBLDPWINKZCOL-LJAQVGFWSA-N 477.947 7.336 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)c4ccc(OC)c(OC)c4)c(N)c23)cc1 2119232 ZMJQPJNWZGVLEY-UHFFFAOYSA-N 496.588 6.469 0 40 JKAB CCn1c(NC(=O)c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c(=O)c2ccccc21 2206832 UFPGYVIJCASLLV-UHFFFAOYSA-N 471.771 6.901 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccccc1Oc1ccccc1 2327950 GVNNCQYHGZXSIK-UHFFFAOYSA-N 468.538 6.050 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)ccc1OCC(C)C 2420577 OKSFYXKJYCRKFW-XMMPIXPASA-N 459.498 5.175 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccc4c(c3)OCO4)cc(-c3nnc4n3CCCCC4)c12 2624748 PCMMDSPSXIDIFB-UHFFFAOYSA-N 464.529 5.110 0 40 JKAB O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 2637453 BRHPWASMOCYTIV-UHFFFAOYSA-N 498.866 5.110 0 40 JKAB Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 2649850 ITQHPADBJZQZPM-UHFFFAOYSA-N 465.431 6.173 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C(C)C)cc1)cn2Cc1cccc(F)c1 2693906 JOMLPOPAZWNYIF-UHFFFAOYSA-N 479.573 5.544 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCC(Cc5ccccc5)CC4)ncnc32)cc1 2714335 VPXOXKCPNDTSLF-UHFFFAOYSA-N 458.609 6.855 0 40 JKAB CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)c1ccc(Br)s1 2758555 MFWZTUOXNNKENH-UHFFFAOYSA-N 486.412 6.821 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 3217271 WXENKURSHRHPAJ-UHFFFAOYSA-N 465.336 6.313 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc4cc(Cl)ccc4o3)cc2)cc1 3228190 LGCNLQZUDVSXBV-UHFFFAOYSA-N 467.934 5.473 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 3262036 YXRIQEAQXDQIPB-QGZVFWFLSA-N 484.568 7.054 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)c2ccc(Br)s2)s1 3302685 BPTGFWDSEDHKIR-UHFFFAOYSA-N 456.412 5.479 0 40 JKAB C[C@@H]1CCc2c(sc3ncnc(Oc4ccc(Br)cc4Br)c23)C1 3321549 LDYQXZHUPNAVCV-SECBINFHSA-N 454.187 6.133 0 40 JKAB COc1ccc([C@@H](O)P(=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 3864894 ZOBOYBARNZZRMT-VPVHQAJDSA-N 494.653 7.834 0 40 JKAB CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2c(C)cc(C)cc2C)cc1 4118398 QANNSPLMUIHSOE-UHFFFAOYSA-N 464.539 5.552 0 40 JKAB CC[C@H](C)c1ccc(OP(=O)(C[C@@H](C)CC(C)(C)C)Oc2ccc([C@H](C)CC)cc2)cc1 4777473 KGXPQRURDKBFNI-CLVICBMASA-N 458.623 9.437 0 40 JKAB COc1ccc(-n2c(-c3ccccc3)c(C)c(-c3ccccc3)c(C(=O)c3ccccc3)c2=S)cc1 8384955 SUASNENRIWCBJG-UHFFFAOYSA-N 487.624 8.089 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1 8710983 CFWWNRIVVGKJTD-UHFFFAOYSA-N 476.989 5.445 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1CCC[C@@H](c2nc3ccccc3s2)C1 8724496 XSZIGYIBWZNHSH-QGZVFWFLSA-N 481.647 5.026 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N(C)CCc1ccccn1 8740417 JOXJOIGVDDZUSV-BFDJJOTRSA-N 456.671 5.516 0 40 JKAB biogenic Cc1ccc(OCCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8756117 UEELQBYDCGXTQU-NRFANRHFSA-N 457.549 5.864 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3OC)CC2=O)cc1 8828244 VLKCGZPDVAKALM-NRFANRHFSA-N 455.558 5.207 0 40 JKAB COc1ccc(Cl)cc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(C)cc2)n1 8852990 FZWPXPGRDYBJIR-UHFFFAOYSA-N 461.996 5.026 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(CC)cc2)CC1=O 8871344 NDWWHNBQPWYCBR-QHCPKHFHSA-N 483.612 5.987 0 40 JKAB COc1ccc2c(Cl)c(C(=O)Nc3nc(CN4CCC[C@@H](C)C4)cs3)sc2c1Cl 8986533 GLVGTSPNHNIYIQ-LLVKDONJSA-N 470.447 6.157 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)n[nH]c1-c1ccc(OCc2ccc(F)cc2)cc1O 9187798 GMRXQONEUAFUTB-UHFFFAOYSA-N 458.411 6.195 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5ccccc5c4)cc3n2)cc1 9190525 ZSHYEEKFVQNUJN-UHFFFAOYSA-N 493.636 6.352 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccc(Cl)cc2)cc1 9231965 HHXJTVHFKRJBNP-UHFFFAOYSA-N 482.968 5.856 0 40 JKAB CCCCOc1ccc(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCO4)cc1 9242260 WRIIXHFCCJEGTK-UHFFFAOYSA-N 461.543 5.446 0 40 JKAB CCc1cccc(C)c1NC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O 9250432 RBILQJVSCNAKSU-UHFFFAOYSA-N 485.403 5.134 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1 9314443 JDUXMMKQSBAFIY-HHHXNRCGSA-N 471.601 5.181 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@]3(c3ccccc3)C2=O)cc1 9427523 LMVBGQWMUPPPGU-WAKHXKBOSA-N 490.559 5.458 0 40 JKAB CC(C)c1ccc(CN(C(=O)Cc2coc3ccc(C(C)C)cc23)[C@H]2CCS(=O)(=O)C2)cc1 9430905 IBYVAQQIHHXWDQ-DEOSSOPVSA-N 467.631 5.438 0 40 JKAB CCCCCOc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(OCCCCC)cc3)n2)cc1 9446152 LVBFWYBUTPGSLA-UHFFFAOYSA-N 491.584 6.658 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(Cl)c2)s1 9463907 HRSILVYKPYKNRS-GHTZIAJQSA-N 459.796 6.715 0 40 JKAB COc1cccc(NCc2nnc(SCCCOc3ccc(F)cc3)n2C2CCCCC2)c1 9469717 PLNHVYJXNZIQAM-UHFFFAOYSA-N 470.614 6.104 0 40 JKAB O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1ccc(Oc2ccccc2)cc1 9498169 DZEFRLZNDXSMAC-UHFFFAOYSA-N 467.554 5.398 0 40 JKAB COc1cc(CN2CCN(c3ccccn3)CC2)ccc1OCc1cccc(C(F)(F)F)c1 9633545 ZLASIHBBKWEOMA-UHFFFAOYSA-N 457.496 5.010 0 40 JKAB O=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)NCc1ccco1 9647287 ZHABNTYAGMZDMP-UHFFFAOYSA-N 460.603 5.529 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 9667851 PBYJFULVVHQXGX-UHFFFAOYSA-N 487.552 5.455 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)NCc1ccc(C)cc1 9674348 OKFWJNQJJJBICO-BJKOFHAPSA-N 482.609 5.154 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(OCc4cscn4)cc3)cc2)cc1 9866930 MQDXLIVYDLAHEL-UHFFFAOYSA-N 459.527 5.235 0 40 JKAB C[C@@H]1S[C@@H](c2cccc(NC(=O)c3ccccc3Cl)c2)N(Cc2cccc(Cl)c2)C1=O 9883675 CWLLLNJRUXCIMA-OWJWWREXSA-N 471.409 6.408 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](C)Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 10059940 XREQUXKFJDCADW-IBGZPJMESA-N 453.550 5.415 0 40 JKAB CCOc1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 10294365 JTINECHVDWLIQD-UHFFFAOYSA-N 466.603 5.351 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(Br)c4)cc3C[C@@H]2C)cc1 10326674 STQKFIOUSIGJQG-INIZCTEOSA-N 485.403 5.150 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NC(=O)Nc2cccc(Cl)c2)c(C(=O)c2ccccc2)c1 11617424 CZMHJNYLRORYGU-UHFFFAOYSA-N 483.955 6.776 0 40 JKAB CCc1ccc(-c2nc(NC(=O)c3cc4ccccc4o/c3=N\c3cccc(C)c3C)sc2C)cc1 12285183 NNTKIOSMFRGFTP-YCNYHXFESA-N 493.632 7.529 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c2ccccc2)cc1 12468150 MGMMUXKPEQDLRK-XNZOBAPCSA-N 476.576 6.366 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12)N(C1CCCCC1)C1CCCCC1 12486797 ZPSCZJNINDMECC-UHFFFAOYSA-N 494.104 7.536 0 40 JKAB O=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)N1CCCCCC1 12539185 AQCVOPFOSMEZFO-UHFFFAOYSA-N 462.663 6.022 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@H]2C)c(OC)c1 12780507 LEJCRPLUWBJFAQ-UZLBHIALSA-N 452.580 5.084 0 40 JKAB COc1ccccc1[C@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)N3CCCc4ccccc43)c2N1 12847635 MHDKRQQHLCMGSP-WIYYLYMNSA-N 456.468 5.145 0 40 JKAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)Nc1ccccc1F 13075669 WEOGZFAJBVEAQW-CCEZHUSRSA-N 481.483 5.620 0 40 JKAB Cc1ccc(Nc2nc(CSc3nc4cc(Cl)ccc4c(=O)n3-c3ccccc3)cs2)cc1 13098590 UWDFWHACQXVNNB-UHFFFAOYSA-N 491.041 6.840 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)nnc1-c1ccco1 13114656 FSMMBBNYULRHBI-GOSISDBHSA-N 481.965 5.274 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1 13129079 HRYWGRSHKSVWLA-UHFFFAOYSA-N 462.527 5.125 0 40 JKAB COc1ccc2nc(C)cc(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2c1 13165319 FLOZBJXTOWAAEC-UHFFFAOYSA-N 459.540 5.742 0 40 JKAB COc1ccc(C(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1 13303449 AKUOCSBQMZIMDY-ZGZPZSEKSA-N 458.508 6.410 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12)Nc1ccccc1C(F)(F)F 13388948 JOOWHGIWFAJEKP-UHFFFAOYSA-N 473.907 6.700 0 40 JKAB CCc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 13497689 AWZVUCZTJJGIEW-XMMPIXPASA-N 452.645 5.748 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498163 OSJBFEYLZJXGNZ-AREMUKBSSA-N 493.604 5.221 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500594 GQUNQRZZJGQMDM-AREMUKBSSA-N 476.669 5.779 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1cccc(F)c1 13502107 UAHJBCUXGQRWDP-AREMUKBSSA-N 475.564 5.456 0 40 JKAB COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1c(Cl)cccc1Cl)NC(=O)c1ccccc1 13575828 PTFIEFMCKGSTBR-MOSHPQCFSA-N 485.323 5.110 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(OCc2ccccc2Cl)cc1 13687828 SPXFNTMWQWQHAH-UHFFFAOYSA-N 476.359 7.056 0 40 JKAB COc1ccc(-c2nc(C)c(C(=O)NCCC3CCN(Cc4ccccc4)CC3)s2)cc1OC 13691394 BRDVLOPLBOZZLZ-UHFFFAOYSA-N 479.646 5.168 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(C(C)C)cc1)N(c1nnc(CC(C)C)s1)C3=O 13770634 VLTZSQGKZZWGHO-HSZRJFAPSA-N 473.598 6.025 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c(C)cc(C)cc23)cc1 13856665 JPTXGFIIRTUEOI-UHFFFAOYSA-N 474.560 7.572 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)cc3O)nc2c1 14275066 RPLLHIUWINUOQZ-UHFFFAOYSA-N 486.380 6.196 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)Cc2ccccc2Cl)c1C(=O)N1CCOCC1 14389483 OJRSOVRVQOBDAH-UHFFFAOYSA-N 454.979 5.031 0 40 JKAB O=c1[nH]c(CN2CCc3sccc3[C@H]2c2cccs2)nc2sc(-c3ccccc3)cc12 15548802 QSXDQOYGHCYHBH-QFIPXVFZSA-N 461.637 5.922 0 40 JKAB CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccccc1 15945235 KJYVBYJUZCOAPA-NPMXOYFQSA-N 462.571 5.345 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc4ccccc4c3)nnc2-c2ccc(Cl)cc2)cc1 16788912 YLZHGHTWVUXQCS-UHFFFAOYSA-N 485.996 6.725 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2-c2ccc(C)cc2)cc1 16807891 DHQXQUBEUYTRHB-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB Cc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c(C)c1 16902853 ZDUKOTOWGWWOOT-REWPJTCUSA-N 490.003 5.267 0 40 JKAB Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCN(Cc4ccccc4)CC2)CC[C@@H](C)C3)c1 19907263 NLRMHHJBOXRUQH-OAQYLSRUSA-N 487.669 5.392 0 40 JKAB COC(=O)c1sc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c(C(=O)OC)c1C 20295126 XWOYMCMKCOVMNJ-UHFFFAOYSA-N 468.314 5.449 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3)nc2c1 20353241 MWRWEHBMKSNRRS-CQSZACIVSA-N 498.435 7.442 0 40 JKAB O=C(Nc1nc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2s1)c1ccco1 20411134 WZNWICHEZGLTHG-UHFFFAOYSA-N 491.381 5.575 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3cc(Cl)c(OC)c(Cl)c3)sc2c1 20411416 JZQGXPCTHHLNCZ-UHFFFAOYSA-N 453.347 5.821 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2Cl)CC1 20528753 QOXVDBCFXKNSHH-UHFFFAOYSA-N 478.818 5.050 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1 21123894 JBFIABCDASLJKA-IBGZPJMESA-N 486.056 5.566 0 40 JKAB COc1cc(Br)cc(/C=N/c2cccc(-c3nc4cc(C)c(C)cc4o3)c2)c1O 21963735 FZJWBMRSVXBNTB-BRJLIKDPSA-N 451.320 6.339 0 40 JKAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22431803 FFCMTVYJVKNYPK-IBGZPJMESA-N 487.021 5.038 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 22524973 VAESZQOXDXTGEK-UHFFFAOYSA-N 482.414 5.061 0 40 JKAB O=C(COc1cccc2ccc(N3CCN(c4ccccc4)CC3)nc12)Nc1cccc(Cl)c1 22714975 IXRTYKGOAOWGBI-UHFFFAOYSA-N 472.976 5.232 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CCN(Cc1ccccc1)C2 23153725 QKMOYNOFGTZRTB-UHFFFAOYSA-N 485.005 5.154 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2CN(C)C(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)cc1C 25460505 DLPOAYCLPHECRZ-DEOSSOPVSA-N 496.611 5.260 0 40 JKAB CCn1c(SCC(=O)c2cn(CC)c3ccccc23)nnc1[C@H](C)Nc1ccccc1OC 26120927 NGYFGXJBHDEDQB-KRWDZBQOSA-N 463.607 5.429 0 40 JKAB O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(-c2cccc(Cl)c2)o1 32126592 YQFFEQAHIBKAAN-UHFFFAOYSA-N 482.801 6.643 0 40 JKAB COc1ccc(Cn2c(SCc3nc(-c4ccccc4OC)oc3C)nc3ccccc3c2=O)cc1 32984768 VGXGPLDQUGFKSZ-UHFFFAOYSA-N 499.592 5.718 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2s1)NCc1ccccc1 33018909 BFUVKGPCDKCZQS-UHFFFAOYSA-N 484.553 5.627 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3cccc(C)c3C)c(Br)c2)cc1 33382191 WAOPJHJOKQLQTE-UHFFFAOYSA-N 483.406 6.094 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc5ccccc5c4)c3C)C(O)=NC2=S)cc1 33680541 XKGMROFJDPPYDC-YZSQISJMSA-N 479.605 6.481 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4C)c3C)C(O)=NC2=S)cc1 33715744 ZZXARJXAOQKPSX-KGENOOAVSA-N 478.017 6.290 0 40 JKAB COc1ccc([C@H]2N(C)C(=O)c3ccccc3O[P@@]2(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1 33763637 AHKNBUGWCMATPY-XSJBNIOMSA-N 499.328 5.826 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccccc2F)c(OCC)c1 35125219 PXRQUKXTUJUFLZ-QHCPKHFHSA-N 468.550 5.571 0 40 JKAB COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)COc2ccc3ccccc3c2)c1 36331933 GOKPYWXTNKSFGL-FMYROPPKSA-N 475.585 5.131 0 40 JKAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 38831339 PGUVYLWVEPHLFN-UHFFFAOYSA-N 474.476 5.508 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ncn2)C1 49006753 QZIYPAIRSVYKFA-BETUJISGSA-N 458.937 5.362 0 40 JKAB Cc1ccccc1-c1csc2c(=O)[nH]c(N3CCC[C@@H](C(=O)NCCC4=CCCCC4)C3)nc12 49421432 TWCHCCHDGNPMHW-HXUWFJFHSA-N 476.646 5.183 0 40 JKAB COCCOC(=O)c1c(C)n(CCCOC23CC4CC(CC(C4)C2)C3)c2c1cc(O)c1ccccc12 55103845 BNZBBDSYUIBSNV-UHFFFAOYSA-N 491.628 5.987 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1 57328365 SOLGBZXQRGAXNI-FYWRMAATSA-N 480.549 5.354 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)c(C)c1 57473443 KQROVFJZMVKCBG-UHFFFAOYSA-N 463.628 5.357 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccc(F)cc1 59186095 LCXISUCOAGQUSC-JAIQZWGSSA-N 457.423 6.315 0 40 JKAB CCOc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2cccc(C)n2)cc1 67294707 ZKCIFDDELDLYSK-PNHLSOANSA-N 478.346 5.782 0 40 JKAB C[C@H]1C[C@@H](C)CN2c3ccccc3C[C@]3(C(=O)N(c4cc(Cl)ccc4Cl)C(=O)N=C3O)[C@@H]12 71405185 SPJVHAQEQMRTBO-JUVSHSJESA-N 472.372 5.510 0 40 JKAB CCCCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2C(=O)OCc2ccccc2)cn1 72214974 YHGDFKJUSFZZOC-JOCHJYFZSA-N 453.583 6.097 0 40 JKAB CN(C)c1ccc2ccccc2c1-c1c(P(C2CCCCC2)C2CCCCC2)ccc2ccccc12 90502046 RPYPOPOEFOKJNA-UHFFFAOYSA-N 493.675 9.499 0 40 JKAB COc1cc(F)ccc1-c1ccc2nc(C3CCN(C(=O)CCC4CCCCC4)CC3)nn2c1 96155850 SKBCYKUIICEJQZ-UHFFFAOYSA-N 464.585 5.611 0 40 JKAB Cc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2nc(-c3ccccc3)c(C)c2n1 96766507 QJNVOGGIBHDVLE-UHFFFAOYSA-N 477.612 5.367 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(O)=C2[C@H]1c1ccc(Cl)cc1 100426955 JCNGHFBQADSCAT-AFJIDDCJSA-N 489.015 8.063 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)O[C@@H](C)C(=O)N5CCc6ccccc65)(C4)C2)C3)cc1C 101920560 CVTFJVRKLNALMN-MFSIIXQISA-N 457.614 5.662 0 40 JKAB COc1ccc(OC)c([C@H]2CC3=Nc4onc(C)c4[C@@H](c4cccc(Cl)c4)C3=C(O)C2)c1 102730681 CVVYXNWSHNNWSQ-NPMXOYFQSA-N 450.922 6.261 0 40 JKAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 102864380 SCDMWIVARPGQQM-BHIFYINESA-N 497.776 5.462 0 40 JKAB CCCCOc1ccc(NC2=C[C@H](c3ccc(F)cc3)N(c3ccc(OCCCC)cc3)C2=O)cc1 103767995 ZNRLEZNJHYIMSO-GDLZYMKVSA-N 488.603 7.267 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1 108879120 PPPMMRLXRFQCQC-FUMNGEBKSA-N 466.676 6.351 0 40 JKAB O=C(O)c1ccc(CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)cc3s2)cc1 140268077 NZZVLIRIKNOWJU-IRXDYDNUSA-N 470.572 5.116 0 40 JKAB CC(C)(C)OC(=O)N1CCC(c2ccnc(Nc3ncc(/C=C/c4ccccc4)s3)c2)CC1 143123738 QGRPZZWRLVGWDG-MDZDMXLPSA-N 462.619 6.567 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 170621089 YZAWMMKIZCUHBP-ACRUOGEOSA-N 490.840 5.549 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 222454209 KSDFBTCIALQXEI-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 222631495 JEDVNHDFCMQAJW-SANMLTNESA-N 495.088 5.844 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 222675935 KEEWKOSQUREUSL-MHZLTWQESA-N 477.048 5.685 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(F)(F)F)c2)c2ccc(Cl)cc2)cc1 222738583 HDYUASZYBQKFRJ-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1)S(C)(=O)=O 222833292 XDEMEZANUGKYCS-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 223366203 YXTCXUCHFKPIQO-AMGIVPHBSA-N 493.047 5.582 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccccc1 223395672 SETKIUHRGMRCFJ-DNQXCXABSA-N 489.442 5.808 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1C 223423936 RWRPDXKLALUXSN-UFHPHHKVSA-N 486.656 5.545 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 223428008 HWVNUSBUJQJZFZ-RPLLCQBOSA-N 472.629 5.237 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1cccnc1 223453699 KDRZEDJQZJLTFE-XZOQPEGZSA-N 480.424 5.747 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccccc2)c1 223468771 LEUBWRLLQXUZHB-UHFFFAOYSA-N 470.594 5.389 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1C 223730789 HDIBHPOEIGLXHR-VWLOTQADSA-N 483.439 5.621 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223749659 GVSUEHJHOSXIFP-CLJLJLNGSA-N 469.614 5.129 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)cc1 223942968 XJTLASDCJPYJNA-WUFINQPMSA-N 495.652 5.194 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 224010591 MUYNHBJZJVRYDJ-MRXNPFEDSA-N 497.463 5.842 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 224379799 RXOWMNSXGKIVDT-UIOOFZCWSA-N 457.574 6.781 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 224395770 NTTJFLRINUHTQM-NRFANRHFSA-N 467.462 5.479 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 224441325 GKEIZXADXDYDMY-PKTZIBPZSA-N 493.405 5.951 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2ccccn2)N1c1ccc(Br)cc1 224508454 WWMBCHNIKYITHN-GOTSBHOMSA-N 490.430 5.266 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224550964 VZEBVMRLKYGJEB-SVBPBHIXSA-N 468.626 5.983 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1ccccc1OC 224582819 DJFMTQJRMHKPGO-UHFFFAOYSA-N 471.937 5.596 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 224590143 VPTPVKZYXUVSSM-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 224604958 JESRMTVFSIHMJC-XMMPIXPASA-N 473.082 5.482 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 224674671 GJVGRDDHZQWOKD-INIZCTEOSA-N 497.463 5.842 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224693564 NNQXKQCVRWWGPO-IBGZPJMESA-N 487.482 5.621 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 224723270 WBZNKIVVRHQQDR-LJQANCHMSA-N 487.021 5.038 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Cl)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224789911 AOZCNQMKWYLUTQ-UHFFFAOYSA-N 479.385 5.075 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224789982 JHKHXMDFQNFQOK-UHFFFAOYSA-N 479.385 5.075 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224793837 OGPOBDBEIBHGFW-SANMLTNESA-N 497.466 6.009 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(CC)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224822403 ULHFTPALFDUNCI-UHFFFAOYSA-N 466.603 5.029 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224912231 REPPIGHBEMSSBX-CYBMUJFWSA-N 476.231 5.786 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1Cl 224964929 DZMUNRJKHHUHDX-DNQXCXABSA-N 460.990 5.711 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224993784 REZXPNAGBGFITK-HSZRJFAPSA-N 462.678 5.825 0 40 JKAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225053026 CPCYAIZHDDNTKH-UIOOFZCWSA-N 497.624 5.045 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br 225124517 NDSOLYDNSLSNIS-FQEVSTJZSA-N 495.845 5.123 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1 225291025 RSUKEASFEDEZJI-MUUNZHRXSA-N 456.630 5.484 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 225309118 ZWSQDGDFGBSUBJ-GDLZYMKVSA-N 470.657 5.711 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)cc1NC(C)=O 225324628 QDRFPGNFOPLAKI-KAYWLYCHSA-N 497.624 5.325 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C2CCCC2)N1c1ccc(OC2CCCC2)cc1 225366771 FHIXMFQMODTLLV-KAYWLYCHSA-N 472.658 6.497 0 40 JKAB O=C(Nc1ccc([C@@H]2CC(=O)c3cc4c(cc3-n3cccc32)OCCO4)cc1)c1cccs1 225381579 AABHLEPKNPACEN-SFHVURJKSA-N 456.523 5.281 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225644712 IQQBXJJSXPJYMH-AOMKIAJQSA-N 499.479 6.088 0 40 JKAB C[C@@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NC3CCCCCC3)n2)C1 226010389 IOSISZYVGHBIGU-LJQANCHMSA-N 464.683 5.242 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc(Br)c1O 226244102 SSXPCRPNTOGMFO-UHFFFAOYSA-N 471.376 5.169 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CCO)Cc3ccccc3)ccc2O1 257202217 AKYJZUQZLNVWIX-NDEPHWFRSA-N 464.005 5.230 0 40 JKAB Cc1nc(Cc2ccccc2)sc1C(=O)N1CCC[C@@]2(C[C@@H](Oc3ccccc3F)CO2)C1 257224807 FDKQZODFOXLNID-FQRUVTKNSA-N 466.578 5.024 0 40 JKAB O=C(c1ccccc1CN1CCCCC1)N1CCC2(CC1)C[C@H](Oc1ccc(Cl)cc1)CO2 257246158 ISVDLHOHTHNTEN-DEOSSOPVSA-N 469.025 5.169 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=S)N1 408604112 DKVNOSJODFBTGZ-HXUWFJFHSA-N 457.477 5.397 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2)cc1 408665870 QSPPTKDMHLSMQW-UHFFFAOYSA-N 482.920 5.042 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 408680161 ORGZVSZTMDIJAJ-LJQANCHMSA-N 460.555 5.355 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(F)cc2)cc1Cl 408696494 AGAADMKGIWLOMQ-UHFFFAOYSA-N 456.908 6.441 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)c(Cl)c2)C1=O)Nc1ccc(F)cc1 408870146 RZWIMEFKULYODH-XKZIYDEJSA-N 496.947 5.733 0 40 JKAB COc1cc(C(=O)Oc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc(OC)c1OC 408974861 HRORKDWYFHPEGN-UHFFFAOYSA-N 492.531 6.209 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1 408986254 OUUHRBBVYXEBDY-OYRHEFFESA-N 492.710 7.183 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1cccc(Cl)c1 409006296 IUCQSJXSPYJJHG-UQQQWYQISA-N 494.012 6.597 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C1=O 409015715 RXZNHDUMTAUWHM-IKMPRTQCSA-N 486.420 7.560 0 40 JKAB Nc1c(-c2ccc(Cl)cc2)cnc2c(-c3ccccc3)c(-c3cccc(Br)c3)nn12 409082444 SPUBTWIQVXCXJH-UHFFFAOYSA-N 475.777 6.728 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(C)C)S(=O)(=O)c1ccccc1 409132669 KLPJSEZHUKGXSR-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc2ccccc2c1 409223039 YPIBSGRUIQMNLS-WPWMEQJKSA-N 492.575 6.219 0 40 JKAB CCCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3C(C)C)c(OC)c2)C1=O 409363329 WAMBKRCAQDUDBE-HMAPJEAMSA-N 468.575 5.282 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 409376520 YQWDGBLWPPIKJF-UHFFFAOYSA-N 472.972 7.070 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1 409409291 GVZYVZQFDLPVBV-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB CCCc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(C(C)(C)C)cc3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264784 MUJFBVVZBQHUJO-MFYWSIJSSA-N 466.618 6.334 0 40 JKAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1ccc(Cl)c(Cl)c1 643567454 ZUJQOBFPBAQSKA-OAQYLSRUSA-N 463.405 5.405 0 40 JKAB CCOc1ccc(CC(=O)N2CCCCCCOc3ccccc3Oc3ncccc3C2)cc1 643576118 PPNFTVDDGAFFLE-UHFFFAOYSA-N 460.574 5.797 0 40 JKAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cc(F)cc(F)c3)CC2)C1 643589035 PFWRDXPXKXSXPO-UHFFFAOYSA-N 484.631 5.951 0 40 JKAB Fc1cc(Cl)c(Oc2c(F)cc(C(F)(F)F)cc2F)cc1I 1504250248 DWTPTLQLRVSFCE-UHFFFAOYSA-N 452.519 6.173 0 40 JKAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1C 879023 TZAZGVYHRLPHGD-UHFFFAOYSA-N 471.582 5.273 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2)n1-c1cccc(Cl)c1 882830 ZQMDKNOYXIHOOC-INIZCTEOSA-N 464.978 5.716 0 40 JKAB CC(C)OC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CC[C@H](C)C2 1082894 LXNJUMBYEUVMGV-LBPRGKRZSA-N 472.426 5.001 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1 1336060 OAWMIVUGNAPIRO-HHHXNRCGSA-N 492.616 5.856 0 40 JKAB COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccccc1Cl 1353288 JJAYTRJDCBSIRB-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB CCc1cc(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)ccc1Cl 1752570 LDKHRFBIBMQSSX-UHFFFAOYSA-N 483.395 6.028 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=O)c4cc(I)ccc4Cl)c3)oc2c1 2062230 MBVBWXZDHWGIDE-UHFFFAOYSA-N 488.712 6.314 0 40 JKAB CCCCCOC(=O)c1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2062900 WHAIGICTFKJLGI-UHFFFAOYSA-N 475.155 6.448 0 40 JKAB CCOC(=O)c1c(/N=c2\oc3ccccc3cc2C(=O)Nc2ccccc2F)sc2c1CCCC2 2088698 GVRMMBIFKZSFQA-JVCXMKTPSA-N 490.556 6.174 0 40 JKAB CC(C)(C)c1ccc(OC(=O)c2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1 2089173 INEGBOMPGLEVKJ-UHFFFAOYSA-N 470.619 7.604 0 40 JKAB O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)N(c1ccccc1)c1ccccc1 2222669 LGJRATDSCLERSH-UHFFFAOYSA-N 467.908 7.451 0 40 JKAB biogenic O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 2228504 XUBBWZUGTGYVPM-IUODEOHRSA-N 461.296 6.164 0 40 JKAB CC(C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)cc1 2244825 RQKGUIPULZKJIU-UHFFFAOYSA-N 476.587 5.302 0 40 JKAB CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 2356117 SEOMILFTFIEZPH-UHFFFAOYSA-N 452.923 5.030 0 40 JKAB CN(C)c1ccc([P@@](=O)(OC2CCCCC2)[C@H](O)c2ccc(Br)cc2)cc1 2371631 QYRUKALMYIMHOV-KDYSTLNUSA-N 452.329 5.459 0 40 JKAB CCCCCCOc1ccccc1/C=c1\sc2nc(-c3ccc(Br)cc3)nn2c1=O 2376624 WAAHFJURIJDTDD-HKWRFOASSA-N 484.419 5.087 0 40 JKAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc(Br)c2)N1Cc1ccco1 2408951 WXXHUQLBQNERBH-IBGZPJMESA-N 454.251 5.033 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccc(OC)cc2)cc1 2453988 NPKUTVOUSLIXRU-UHFFFAOYSA-N 490.585 5.081 0 40 JKAB CCc1cc([C@H](c2ccc(Br)cc2)N2CCC(C)CC2)c(NC(=O)c2ccccc2)s1 2551876 VUUUDKHKXOWDDS-DEOSSOPVSA-N 497.502 7.147 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(F)cc4)c3)nc2c1 2594396 RBAAWMXPLRJBEC-AWEZNQCLSA-N 481.980 6.928 0 40 JKAB CCC(CC)c1nnc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)s1 2617710 NLOSEHOMJKAXGA-IBGZPJMESA-N 456.999 5.595 0 40 JKAB Cc1csc(Nc2ccccc2)[n+]1CCCCCC[n+]1c(C)csc1Nc1ccccc1 2676954 PQWQJXSLJKTAFH-UHFFFAOYSA-P 464.704 6.749 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccccc2C)cc1 2684474 OFAWLDPOQNOUJH-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)sc2c1CC[C@@H](C)C2 2739724 FKLXHPLQJTWBEQ-OAHLLOKOSA-N 491.012 6.780 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 3059321 SUPSIHHNMPUXPU-UHFFFAOYSA-N 461.490 5.197 0 40 JKAB Cc1cc(N=c2sc(-c3ccccc3)c(-c3ccccc3)s2)ccc1I 3166842 VPJLNNFYRCLWMM-UHFFFAOYSA-N 485.415 7.289 0 40 JKAB COC(=O)CCCCCNc1sc(C(=O)c2ccccc2)c(N)c1-c1nc2ccccc2s1 3215922 UVELLMDAGZGUHY-UHFFFAOYSA-N 479.627 5.983 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cc5ccccc5cc4O)cc3)sc2c1 3257014 JWFWUYXRBTWSRH-UHFFFAOYSA-N 468.534 5.926 0 40 JKAB CC[C@H](C)CCCCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2ccccc2c1=O 3269399 MEWFHEBJQUQUGP-INIZCTEOSA-N 476.017 6.136 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)NCc1ccc(Cl)cc1 3274339 ZHHBIYRNKYFTOQ-UHFFFAOYSA-N 458.990 5.651 0 40 JKAB Cc1cc2nc(Nc3ccc(O)cc3)c(NS(=O)(=O)c3ccccc3C(F)(F)F)nc2cc1C 3309711 FIJBPGXNGQAADF-UHFFFAOYSA-N 488.491 5.515 0 40 JKAB COc1cc(CC(=O)N(c2nc3ccccc3s2)c2cccc(Cl)c2C)cc(OC)c1OC 3347507 BUYGRROLNUJUNW-UHFFFAOYSA-N 482.989 6.191 0 40 JKAB C[C@H](Cc1cccs1)N(Cc1ccccc1)C(=O)c1cc(-c2cccs2)nc2ccccc12 3392265 XANPKGWKNXUKKN-HXUWFJFHSA-N 468.647 7.298 0 40 JKAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCCC)cc4)c(=O)n3n2)cc1 3649237 HXJSKLVHMVRTLX-CLCOLTQESA-N 477.630 5.504 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1ccccc1 3769437 HOSGCVWZFOOMCG-ZVHZXABRSA-N 497.975 6.693 0 40 JKAB Cc1ccc2cc([C@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1 4171898 UEBIRPFOIZUUNF-OAQYLSRUSA-N 451.935 5.330 0 40 JKAB aggregator CSc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)c1 6146479 IYNYLVIHEIHEEJ-UHFFFAOYSA-N 477.405 5.224 0 40 JKAB CCOC(=O)C1=C(C(C)(C)C)O[C@@]2(C(C)(C)C)O[C@]1(C(C)(C)C)OC(C(C)(C)C)=C2C(=O)OCC 8384239 ACGVLRHQSNEIGM-VSGBNLITSA-N 494.669 6.275 0 40 JKAB CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)CC12CC3CC(CC(C3)C1)C2 8454511 OFKWLARTGIIOKZ-UHFFFAOYSA-N 479.686 7.434 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 8596844 MYTGWNIDLVNHJT-QGZVFWFLSA-N 491.028 5.663 0 40 JKAB O=C(Nc1ccc(OC(=O)c2ccccc2)c(-c2nc3ccccc3s2)c1)c1ccccc1 8687001 VVDQEWYMZIZMDY-UHFFFAOYSA-N 450.519 6.435 0 40 JKAB CC(=O)N(c1nc(CSc2ccc3ccccc3n2)cs1)c1c(C)cc(C)cc1Cl 8747616 BOKKNLYTFRRHGU-UHFFFAOYSA-N 454.020 6.938 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)c3)oc2c1 8831047 INJUXJPXGGCFCF-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 8833098 CHPRJUXFGCNTNJ-FMIVXFBMSA-N 489.380 5.957 0 40 JKAB CCc1ccc(-n2nc(C)c(=O)c(-c3ccccc3)c2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 8836339 UHDSNQRZKQVOST-UHFFFAOYSA-N 499.567 5.048 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1cccc(Br)c1)N(Cc1cccnc1)C3=O 8846002 GXGFHCVNUOQNSQ-OAQYLSRUSA-N 495.760 5.658 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)n2)cc1 8901900 SFFUCBSKGDJTAN-UHFFFAOYSA-N 469.617 5.204 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@H](C)Sc3nnc([C@@H](C)Oc4ccc(F)cc4)o3)n2)cc1 9049678 LXCRKMZKVKJELV-CABCVRRESA-N 498.605 6.154 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(c2=O)[C@@H]2CCCC[C@H]2S3)c1 9231995 XOCWQKOBSXVQFN-WOJBJXKFSA-N 481.618 5.543 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)cc2)cc1 9237048 RBGRUSJANUZOJW-PKTZIBPZSA-N 471.586 5.050 0 40 JKAB C[C@H](NC(=O)CSCc1nc2ccc(Cl)cc2n1CCO)c1ccc(-c2ccccc2)cc1 9245108 DKMXSACHNBQQOF-SFHVURJKSA-N 480.033 5.460 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)NCCC(=O)Nc1ccccc1Cl)CC2 9303271 HBDOCPILPWURPL-SANMLTNESA-N 493.991 5.043 0 40 JKAB CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1Cl 9303589 GOKRNYLWQNBQJM-LLVKDONJSA-N 465.362 5.120 0 40 JKAB CCCC[C@@H](CC)Cn1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc21 9335121 OOZISTNIAIYRTE-QGZVFWFLSA-N 473.577 5.042 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(CCC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 9348467 NHSPJWCREJJWJG-SANMLTNESA-N 475.017 6.463 0 40 JKAB O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9427369 WGICCYPBGCPQES-UHFFFAOYSA-N 470.403 5.030 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccc(Cl)cc3)C2)cc1OC 9434094 QMQZQXNHRDBKAL-QGZVFWFLSA-N 489.753 5.704 0 40 JKAB COc1cccc(NC(=O)[C@@H](Sc2nnc(C3CC3)n2-c2ccccc2)c2ccccc2)c1 9512540 LTEDWRBEJFMADK-QHCPKHFHSA-N 456.571 5.625 0 40 JKAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)Nc1ccccc1-c1ccccc1 9549239 CIMAMNDCDYJOGR-KRWDZBQOSA-N 479.005 5.834 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CCCOC(C)C 9751975 ZCECXNDUIZVPRJ-UHFFFAOYSA-N 483.565 5.136 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3c(oc4ccccc43)c2=O)c1 9834387 MYDXEWHUUJNBTC-UHFFFAOYSA-N 483.593 6.096 0 40 JKAB C=C1c2ccccc2C(=O)N1CC(=O)Nc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2s1 9884566 UIYWJDGNESDRNS-UHFFFAOYSA-N 480.471 5.442 0 40 JKAB Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccccc23)c1 9969488 OKUZIACSUKNTFQ-UHFFFAOYSA-N 457.559 5.286 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(COC(=O)COc3ccc(C(C)(C)C)cc3)cs2)cc1 10022865 CZGQOTOEHANSDP-UHFFFAOYSA-N 452.576 5.052 0 40 JKAB C[C@H](NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10111961 WZEGRLARAKRQEZ-NRFANRHFSA-N 494.657 5.207 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCSCc3ccc(Cl)cc3)ccc2C)cc1 10367129 PCRHCDVWVISVEC-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)c2)C1 12421519 DPXXDORGXHTVCO-IRXDYDNUSA-N 495.626 5.475 0 40 JKAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC(C)(C)C)c2ccc(C(C)C)cc2)c1 12488188 WRPLSTTZBIWLMY-AREMUKBSSA-N 489.616 5.130 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3N3CCCC3)nnc2-c2ccncc2)cc1C 12513300 UQGWXEGGLCKQBV-UHFFFAOYSA-N 484.629 5.277 0 40 JKAB CC[C@H]1CCc2sc(C(=O)OCc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)cc2C1 12546812 NELAEGNKDJKUMM-KRWDZBQOSA-N 478.618 5.024 0 40 JKAB COc1cccc(-n2c(=O)c3ccccc3n3c(S[C@H](C)C(=O)c4ccc(Cl)cc4)nnc23)c1 12593252 OKJOJUQYPBUIAI-OAHLLOKOSA-N 490.972 5.059 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@@H]1CCCN1CC 12635452 HLKBPVHAUAPMQP-QHCPKHFHSA-N 462.663 5.082 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C45CC6CC(CC(C6)C4)C5)nc(SCC(=O)NC4CCCC4)c23)C1 12636503 FGKOICWDJHKILO-XWFTZUCLSA-N 495.758 6.435 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)NCc1ccc(COCC(F)(F)F)cc1 12739104 NKLLWYSGQASMLA-UHFFFAOYSA-N 487.305 5.976 0 40 JKAB Brc1cc(COc2ncnc3sccc23)c2c(c1)CO[C@@H](c1ccccc1)O2 12783020 MEQCKFPFKFGELC-OAQYLSRUSA-N 455.333 5.641 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccccc2Br)cc(-c2nc3ccccc3s2)c1O 12843200 SFZNKVHGXKLTKD-UHFFFAOYSA-N 498.427 5.867 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(F)cc1)CCC2 13013996 AENMTDXXIDBXFC-LVZFUZTISA-N 496.538 6.055 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(C(=O)c1nsc(Cl)c1Cl)C1CCCC1 13027125 NXDJPHDJLNRGOK-FQEVSTJZSA-N 496.460 5.731 0 40 JKAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3cc(C)cc(C)c3)CCC(=O)N2c2ccc(C)cc2)cc1OC 13040707 OXLZMGCTKHLSPO-RBJSKKJNSA-N 472.585 5.752 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13063801 XACPBDNVFLNUOG-VWLOTQADSA-N 472.637 5.164 0 40 JKAB COc1ccc(CN(Cc2ccco2)C(=O)c2cc3sccc3n2Cc2ccccc2)c(OC)c1 13083067 KPCZLXKUMSOFSS-UHFFFAOYSA-N 486.593 6.204 0 40 JKAB CCC(=O)N1N=C(c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)C[C@H]1c1cccs1 13128630 BXSXFQHQWOHNNL-QHCPKHFHSA-N 456.571 5.697 0 40 JKAB Cc1nc(COc2ccc(C(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4F)c3)cc2)cs1 13165217 AQVSJODUAZDHQB-UHFFFAOYSA-N 497.573 5.223 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CC45C[C@@H]6C[C@@H](CC(Br)(C6)C4)C5)cc3)sc2c1 13303201 OYNSVCLDJLCFGH-LJQDGHHOSA-N 495.486 7.334 0 40 JKAB CC[C@](C(=O)Oc1ccccc1)(c1ccccc1)[C@](CC)(C(=O)Oc1ccccc1)c1ccccc1 13407076 LKEZWZBTXBTZFH-MEKGRNQZSA-N 478.588 6.894 0 40 JKAB biogenic CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499471 CVKWCOZUNIQKSY-MUUNZHRXSA-N 498.675 6.180 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc(OCC)ccc2[nH]c1=O 13500941 YDEYGRLBOLZAIL-VWLOTQADSA-N 490.608 5.165 0 40 JKAB CCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccccc5Cl)o4)c(=O)n3n2)cc1 13514283 FDBDSTXNJLPMQP-STZFKDTASA-N 463.946 5.068 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2[C@H](C)CCC[C@H]2C)cc1 13562601 DILIGUMBPFBSNO-WOJBJXKFSA-N 478.662 5.680 0 40 JKAB CC[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716772 WJKOLPLQBLJLOR-GOSISDBHSA-N 462.921 5.159 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)cc1 13786334 LUXDGPKZMNKCGZ-QHCPKHFHSA-N 463.892 5.382 0 40 JKAB Cc1cc(C)nc(O[C@@H](C(=O)O)C(OCCC2CCCCC2)(c2ccccc2)c2ccccc2)n1 13898485 YJAGPKXEACHSFM-SANMLTNESA-N 474.601 5.856 0 40 JKAB CSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 14155554 WQAXGMPHAFADFK-UHFFFAOYSA-N 461.008 5.732 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=O)c4cccc(I)c4)c3)oc2c1 14272366 JPBURWUEGLLRAB-UHFFFAOYSA-N 468.294 5.969 0 40 JKAB COc1c(C(=O)Nc2ccc(N3CCCC[C@H]3C)cc2)cc2ccccc2c1Br 14273696 NFEHSUGPSPOTHO-MRXNPFEDSA-N 453.380 6.242 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2cc(C)cc(C)c2)cc1 14411707 GPYTVKJSLBQBPK-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB COc1ccc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Sc2ccccc2)cc1 15860635 KDOIPYAERBXANR-UHFFFAOYSA-N 473.623 6.489 0 40 JKAB CCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@]4(O)CCCC[C@H]4[C@@H]3c3ccccc3)ccc12 15955870 VYBJTOSVDAFBJG-RVVSJWLRSA-N 475.585 5.019 0 40 JKAB biogenic C[C@H]1CCC[C@H](NC(=O)CNc2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)[C@@H]1C 15980987 ILENHIYCXDOXTH-KHYOSLBOSA-N 499.371 6.613 0 40 JKAB Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc(-c3ccc(Cl)cc3Cl)ccc12 16428493 NOEGALTZGUJKSR-UHFFFAOYSA-N 493.213 6.867 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 16491354 KDSQJICJXWQVTR-UHFFFAOYSA-N 474.932 5.321 0 40 JKAB Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCCOC(=O)c2ccc(C)cc2)CC[C@@H](C)C3)cc1 16749927 YNYKYYDVERLLIF-LJQANCHMSA-N 490.625 5.329 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nn(CC(=O)Nc3cccc(C)c3C)c2=S)cc1 16769297 LQWPFDGTIRWAFX-UHFFFAOYSA-N 497.451 6.941 0 40 JKAB Cc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1Cc1cccc(Cl)c1 19943477 MXQJEFQMDSHJML-UHFFFAOYSA-N 485.031 5.234 0 40 JKAB Cc1ccccc1CSCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 20061020 RSQYSHPWUABSOR-UHFFFAOYSA-N 495.453 5.975 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1 20458446 FGIUTMPSFWRLGU-AREMUKBSSA-N 456.567 5.315 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 20483543 IFSDBKALRIPXTM-XMMPIXPASA-N 466.046 7.378 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)COc4c(C)cc(C)cc4Cl)cc3n2)cc1 20610326 SQVDRPMYOFOQLR-UHFFFAOYSA-N 450.926 5.107 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(-c2ccc(F)c(Cl)c2)o1 21580687 ZAIYKKRVAIBXLJ-UHFFFAOYSA-N 461.880 6.543 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@H]1CCCO1)c1nc2c(F)cccc2s1 22889741 FDMGDKNBWGVPSO-CQSZACIVSA-N 471.941 5.878 0 40 JKAB CN(C)C(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12 23264771 DNUKZOXPPLQTEE-LJAQVGFWSA-N 459.549 5.622 0 40 JKAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCc2sccc2[C@@H]1c1ccccc1 23989454 WUTWJSRQPOPLRK-SANMLTNESA-N 479.605 5.149 0 40 JKAB O=C1C(O)=C(c2ccc3ccccc3n2)[C@@H](c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1 25784791 ZYUUDAMZGYWHBA-XMMPIXPASA-N 461.348 6.594 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1C(=O)N1CCCCCC1 26120029 AQTULRWIOPXKHT-UHFFFAOYSA-N 453.029 5.187 0 40 JKAB COc1cccc([C@@H]2NC(=O)c3c(sc4c3CCC4)N2)c1OCc1c(F)cccc1Cl 26532511 PKVKFBLHXMRGNC-OAQYLSRUSA-N 458.942 5.471 0 40 JKAB COc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCOCC2)c(OC)c1 26770875 KAISROIQIINBIZ-XMMPIXPASA-N 466.603 5.056 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4cccs4)nn3c2=O)cc1 27022404 OZWVSOTXJJZYGY-NTNSLMEJSA-N 493.617 5.092 0 40 JKAB COc1cc(CN(C(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c2ccccn2)cc(OC)c1OC 27579858 SDYCZZHTFNHZPE-QGZVFWFLSA-N 470.953 5.070 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)no2)cc1 27662619 BOGVPLDGEQTFNC-UHFFFAOYSA-N 461.543 5.366 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)c1C 27824958 MVQAFKZAVRABOC-UHFFFAOYSA-N 499.224 5.761 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)s2)ns1)c1cc(-c2ccc(Cl)cc2)on1 32593571 RPVQCXCITGUSTD-UHFFFAOYSA-N 467.757 5.590 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3-c3ccc(OC)cc3)c(C)o2)cc1 32984704 GJBWXHMSCHBGJC-UHFFFAOYSA-N 485.565 5.659 0 40 JKAB Cc1cc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)nc2c(C)cccc12 33489283 WBJYOIZPYCGELP-QIAMRUKRSA-N 497.620 6.953 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)ccc3Cl)nc2c1 34890178 FRHVGYOQIRLYOS-UHFFFAOYSA-N 470.956 7.894 0 40 JKAB COc1ccc(Cc2nnc3sc(-c4ccc(-c5cccc(Cl)c5Cl)o4)nn23)cc1 35104467 KWWOUNYHJIFIDK-UHFFFAOYSA-N 457.342 6.019 0 40 JKAB Cc1ccc(F)cc1NC(=O)Cn1nc2c(Oc3ccc(C(C)C)cc3)nc3ccccc3n2c1=O 35425004 RNEPDCKZVDUPSN-UHFFFAOYSA-N 485.519 5.046 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](OC(=O)c2ccccc2)C[C@@H]1CC3 36371490 YGRUIHLNVGMTQY-KQBVVSDASA-N 490.772 9.398 0 40 JKAB C[C@H](NC(=O)[C@@H](C)OC(=O)/C=C/c1c(Cl)nc2sccn12)c1ccc(Cl)cc1Cl 39608425 QAZMMGQPWRKTPS-PFDYWKIBSA-N 472.781 5.178 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 44900118 JIOVWKHVJACCHU-RUZDIDTESA-N 480.630 5.630 0 40 JKAB C[C@@H](N[C@H](c1ccc(F)cc1)c1cccs1)C(=O)Nc1ccc(Br)cc1F 57553703 BUNXEENNTHHAEK-CWTRNNRKSA-N 451.336 5.495 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 59444076 KDJUJCWSSZZZLD-UHFFFAOYSA-N 482.911 5.188 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C(C)C)cc1Cl 64987274 AGVRURNCLOXCFY-UHFFFAOYSA-N 472.998 5.380 0 40 JKAB Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(C)C)ccc1Br 67689896 WLKOYAUIAVXIGJ-UHFFFAOYSA-N 480.453 5.306 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)N[C@@H]3CCc4ccccc43)nc3ccsc3c2=O)cc1C 67690021 SXPPLIZTPMOIOR-OAQYLSRUSA-N 475.639 5.019 0 40 JKAB CN(C)c1nc2ccccc2cc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c21 96221420 BUNHYUCSPJFINW-GOSISDBHSA-N 478.504 5.221 0 40 JKAB biogenic COc1ccc([C@@H]2CC3=Nc4ccccc4N[C@@H](c4cccc(Cl)c4)C3=C(O)C2)cc1OC 100426523 SGSYMFQWQRFZCT-CLYVBNDRSA-N 460.961 6.986 0 40 JKAB COc1ccc(C(=O)Nc2nc3n(n2)[C@@H](c2ccc(OC)cc2)C=C(c2ccc(Cl)cc2)N3)cc1 100984344 GNOJKOBCPWEMDP-HSZRJFAPSA-N 487.947 5.257 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1 102077072 QTNVTSHMPDUSLU-GNIWQWAMSA-N 490.559 5.597 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)NC(=O)N(c2ccccc2)[C@@]1(O)C(F)(F)F 103307803 QHEUTGSTBAFPIA-JTAQYXEDSA-N 474.866 5.361 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)c(O)c2)c1 105022527 VUXOBRWGIYPINT-UHFFFAOYSA-N 459.571 6.067 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)c3cccc(C)c3n2)cc1 138757551 VKABJXPYDMTNML-UHFFFAOYSA-N 465.553 5.243 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)Nc1cc(Cl)ccc1Cl 139001065 UCFKQGGHYMBFFB-UHFFFAOYSA-N 451.350 5.019 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 222502730 UAOTXNAIZZFRBP-MBSDFSHPSA-N 477.070 5.304 0 40 JKAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 222936863 MEAKHEMRYMOLDM-NHCUHLMSSA-N 456.409 5.733 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 222939908 QXGUDSPHUBJNKB-INIZCTEOSA-N 493.431 5.029 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 223044861 MRBWDXWKRZCHFZ-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223310916 NSJOUBKHPVWNLH-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccc(C)cc1 223410828 FJRQCRQPMPOXBM-SANMLTNESA-N 478.633 5.393 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5conc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 223500757 KGRUVADREYTUHF-QROXQBBHSA-N 493.732 7.663 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 223684650 ZJNSEIKEDCBMOG-QDPGVEIFSA-N 474.620 5.622 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223708770 XHWLMJHGFAQXPW-NDEPHWFRSA-N 470.657 5.973 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1 223828956 FZXMHXXZOIAYOM-JWQCQUIFSA-N 456.571 5.154 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)c2C)cc1 224081538 XWBKHSLMPWBVQZ-UHFFFAOYSA-N 471.582 5.342 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 224239828 MQJGHNCDWYJRFR-FQEVSTJZSA-N 451.010 5.615 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)c1 224316084 POQOJKCDHSRJKE-RPBOFIJWSA-N 469.566 5.834 0 40 JKAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1CSc1ccc(Cl)cc1 224389806 SQKXXOCXHZDCCO-UHFFFAOYSA-N 467.034 5.599 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n(-c2ccccc2)c1C 224417022 ASFXDHBUTJIJIZ-UIOOFZCWSA-N 456.590 6.114 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1CSc1ccc(Cl)cc1 224680035 SXDCANMUTDMNSR-IBGZPJMESA-N 454.035 6.782 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)c(OC)c1 224803609 RTEWVVBRCYBJRA-KAYWLYCHSA-N 490.673 6.199 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 224904946 GPEJGURCWRPTRL-QGZVFWFLSA-N 465.421 5.439 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4ccccc4OC)CC3)o2)cc1 224921850 NMEXAOLZUGIXFV-UHFFFAOYSA-N 483.568 5.378 0 40 JKAB COc1cccc(CN(C(=O)CCSCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224948339 JZHASKBRBYDADQ-NRFANRHFSA-N 468.663 5.185 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nnc(SCc2ccc(Cl)cc2)s1 224983089 ZJZUSTUEMVBCOO-UHFFFAOYSA-N 452.004 6.332 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C 225087834 BYUOXBNLOZRZBX-AREMUKBSSA-N 497.466 6.009 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 225096887 SLHFMZZAQDGRGO-AREMUKBSSA-N 466.691 5.793 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 225156302 PUGBPMYLPKXOGK-NDEPHWFRSA-N 456.630 5.851 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225198481 VAZHCNRUUXOGFD-YADHBBJMSA-N 477.048 6.194 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225242924 DDUUMSZHDQLMIP-HZPDHXFCSA-N 485.452 5.698 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 225279536 ONODTTPZCYRNFI-SJORKVTESA-N 451.394 5.013 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 225302264 SPBBHZVNTVRBLK-AREMUKBSSA-N 482.690 5.493 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(C)cc1 225462335 VYVXPWIYOLUSLF-MHZLTWQESA-N 492.660 5.783 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2O1 225508433 IAVADVGJQCULJK-DEOSSOPVSA-N 478.614 5.608 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 225523544 DLQDVGHEQBNTAJ-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 225541622 UWDGEVXPCTVXGT-MHZLTWQESA-N 472.629 5.057 0 40 JKAB C[C@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1 225554386 UWVRVGUBGAXHLU-QFIPXVFZSA-N 469.069 6.824 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1 225595832 SFVIPSDETGYVDE-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 225723633 JJGWKHCDYAWXSS-LAUBAEHRSA-N 465.421 5.403 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225739476 ABYIAGPTJASJDX-PMERELPUSA-N 498.711 6.329 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 225745736 ZPJXXNXZWALROC-SANMLTNESA-N 463.021 5.295 0 40 JKAB CC(C)Oc1ccc(NC(=O)C2(C)COC(c3ccc(OC4CSC4)cc3)OC2)c2ccccc12 225922262 NPTOKOKJGCRAIW-UHFFFAOYSA-N 493.625 5.812 0 40 JKAB C[C@H](NC(=S)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1)c1ccccc1 225961883 KYAGTIVOYKADDX-SFHVURJKSA-N 499.669 5.028 0 40 JKAB COc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225973036 SKJLFMQQQSHIQO-QGZVFWFLSA-N 474.074 5.173 0 40 JKAB Cc1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981384 TZDAUGPBMPONQZ-UHFFFAOYSA-N 458.075 5.617 0 40 JKAB O=C(COc1ccccc1F)NC[C@H]1CC[C@H](c2ncc(Cl)cc2-c2ccncc2)CC1 253530797 BNBMDVQEHPXXPD-UAPYVXQJSA-N 453.945 5.405 0 40 JKAB CCOc1ccccc1-c1cc(-c2cc(C)ccc2OCC(=O)O)nn1CCc1ccccc1 257210953 BWWDSUZWMLQDKB-UHFFFAOYSA-N 456.542 5.630 0 40 JKAB O=C1[C@H]2[C@H](C[C@H](c3ccc(Cl)c(Cl)c3)N2Cc2ccccc2Cl)CN1c1ccccc1 257287824 PRRBOFFGYJVGPA-DQMJNTIXSA-N 471.815 6.625 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)cc2)N1 257329016 XIAZWWQYVVROMJ-BVSLBCMMSA-N 459.078 5.809 0 40 JKAB O=C(c1ccc2[nH]nnc2c1)N1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 257335223 YJEPDIXCKZSDPY-KRWDZBQOSA-N 451.452 5.059 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2ccc(Cl)cc2C)cc1 260941152 RCGVWAOMTYPEOZ-HXUWFJFHSA-N 497.060 5.518 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccccc1F 408558152 RXZFFSOBFDTCKS-UHFFFAOYSA-N 473.342 5.617 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2cccc(Cl)c2)cc1 408578815 BDUDQLSOQRLTGY-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408616681 BDLAKHKFKNBFKM-UHFFFAOYSA-N 482.602 5.015 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 408618615 LGJOPYSMDRLMGT-UHFFFAOYSA-N 494.613 5.094 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)c1cc2ccccc2o1 408623816 ZLFKRLOAEXNXCL-UHFFFAOYSA-N 461.326 5.793 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 408628510 YHTIKOSIBPMVOP-SFHVURJKSA-N 491.440 5.326 0 40 JKAB CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)CC1=O 408638983 DQKWENVSWSYDKQ-QGZVFWFLSA-N 450.922 5.523 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)c2)c(C)c1 408647356 WXUUMTOSDBVIEQ-QFIPXVFZSA-N 455.558 5.164 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)Nc4ccccc4)c3)c3cc(C)ccc3n2)cc1 408682699 LFTSMPURXDXDRK-UHFFFAOYSA-N 471.560 7.023 0 40 JKAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1)c1ccc(-c2ccccc2)cc1 408696848 FHAGVAIRIHYFLG-UHFFFAOYSA-N 493.950 6.294 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2cc(Br)ccc2O)C1=O 408805444 KBKHUEJDQVJQGU-WFWAGITPSA-N 472.428 6.209 0 40 JKAB CCCc1sc(NC(=O)c2ccc(OC)c(Br)c2)nc1-c1cc(C)ccc1C 408836131 YYNNFFAXUVIWNA-UHFFFAOYSA-N 459.409 6.403 0 40 JKAB Cc1cccc(C2=N/C(=C/c3ccccc3OC(=O)c3sc4cc(C)ccc4c3Cl)C(=O)O2)c1 408842806 KYWYDAFBRRPFKV-XSFVSMFZSA-N 487.964 6.735 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1-c1ccccc1)C1c3ccccc3C2(Cl)c2ccccc21 408918152 GXAHJVUBKHGGMO-OVSCLSOGSA-N 461.948 6.101 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 408922731 RMMNETHPXWYWNI-VGOFMYFVSA-N 477.369 5.455 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(C(F)(F)C(F)(F)F)C[C@]1(O)C(C)(C)C 408958203 XUACVWKDBLJHLX-FVMDXXJSSA-N 477.257 5.281 0 40 JKAB CN(C(=O)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)c1ccc2ccccc2c1 408979148 PBPQASSNICPTBG-UHFFFAOYSA-N 467.532 6.184 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc(Cl)c4)c(OCC)c3)C(=O)O2)cc1 409008812 JRRVDZFUGBXBPH-HMAPJEAMSA-N 491.927 5.701 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1ccc(F)cc1 409021680 SYXZGTULSSYUBT-DJKKODMXSA-N 480.355 5.621 0 40 JKAB CCOC(=O)c1c(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)sc2c1CCCC2 409117918 PMTSRDSXFSZUJF-CAPFRKAQSA-N 466.002 6.636 0 40 JKAB COc1ccccc1N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 409128795 GVHGHIJXJVSTEG-UHFFFAOYSA-N 498.910 5.201 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409146837 LLZQOGODGJXLML-QHCPKHFHSA-N 479.650 5.081 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ccc(Br)cc2)sc2c1CCCC2 409181993 HKSYIRWBCZREOJ-UHFFFAOYSA-N 454.411 5.297 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1 409182464 KZZDCJUUXVIDDM-UHFFFAOYSA-N 455.304 5.076 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(F)cc2)nc1-c1ccc(Cl)c(Cl)c1 409203826 ZPMUAASQTNWKKC-UHFFFAOYSA-N 465.377 6.810 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc(C)ccc1C 409362069 QYYZSDXEEXEEIW-UHFFFAOYSA-N 495.501 6.386 0 40 JKAB O=C1NCCCc2ccccc2CN(C(=O)c2ccc(C(F)(F)F)cc2)CCOc2ccccc21 643562330 PPHAXNGYJZCVOZ-UHFFFAOYSA-N 482.502 5.103 0 40 JKAB COc1ccccc1-n1c(SCC=C(C)C)nc2c(sc(=S)n2CCc2ccccc2)c1=O 1889296631 CDOITONIVROAPJ-UHFFFAOYSA-N 495.695 6.288 0 40 JKAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242736 MNQMPHFOWIHRIA-RXJAJXMTSA-N 485.563 5.441 0 40 JKAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(-c2ccccc2Cl)o1 684366 IXLOIMKGMRVONW-QHCPKHFHSA-N 478.961 6.008 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C)cc3)nnc2C2CCCCC2)cc1 873250 VHNTVZSDUPYCNX-GOSISDBHSA-N 450.608 5.751 0 40 JKAB O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1-c1ccccc1)Nc1ccccc1 877732 RQLXXZVVKXLBKJ-UHFFFAOYSA-N 483.519 5.629 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1 917134 MAJANGYBKQRULR-UHFFFAOYSA-N 464.978 5.251 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccc(C)cc1 925261 IWSPNMCUIFNYSF-UHFFFAOYSA-N 477.565 5.066 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3cc(C)c(Cl)cc3[nH]c2=O)cc1 931563 KLZFOLDXPLOPHU-UHFFFAOYSA-N 482.005 5.881 0 40 JKAB Cc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(F)cc1 1332130 QWOCYGLBWDNUOP-DEOSSOPVSA-N 458.468 5.090 0 40 JKAB CCc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccc(F)cc2)C(=O)c2cnccn2)cc1 1333065 FMVWFQRBMZDYGU-AREMUKBSSA-N 486.522 5.340 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCC3)Cc3ccc(F)cc3)cc12 1339725 ZEMZOXHGPZQVDX-UHFFFAOYSA-N 490.604 5.236 0 40 JKAB COc1ccc(-n2ncc3c(SCC(=O)N(Cc4ccccc4)c4ccc(F)cc4)ncnc32)cc1 1346632 IGNKOOQEKYNULZ-UHFFFAOYSA-N 499.571 5.289 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1sccc1S(=O)(=O)Cc1c(Cl)cccc1Cl 1393183 NEFKKYWEIWUIQX-UHFFFAOYSA-N 462.326 5.559 0 40 JKAB COc1ccc(NC(=O)CN(C(=O)C[C@H]2[C@H](c3c(C)[nH]c4ccccc34)C2(C)C)C2CC2)cc1 1414648 YIXLNTMNASUWAB-WXVAWEFUSA-N 459.590 5.244 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccccc1Cl)Nc1cccc(Cl)c1 1421181 KHSKRHYPGIMISH-OAQYLSRUSA-N 484.408 5.525 0 40 JKAB CC/C(=C(\CC)c1ccc(OC(=O)c2ccco2)cc1)c1ccc(OC(=O)c2ccco2)cc1 1570951 VUDMUAVGKIZQRY-VHXPQNKSSA-N 456.494 7.042 0 40 JKAB Cc1ccc(C)c(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1C 1905303 BNKMLXZCXDPOFU-UHFFFAOYSA-N 475.032 7.282 0 40 JKAB Cc1cccc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)c1C 2069720 HRSGNIMSUKLDAW-UHFFFAOYSA-N 454.957 7.128 0 40 JKAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1C 2092226 GMDAQESKSSXZEL-NRFANRHFSA-N 451.519 5.109 0 40 JKAB biogenic COc1ccc(C(=O)COc2ccc3c(-c4cc5cccc(OC)c5oc4=O)cc(=O)oc3c2C)cc1 2130993 QCZHGPCOHHQBTB-UHFFFAOYSA-N 498.487 5.154 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 2157043 KCGISVWCWMDRIF-SANMLTNESA-N 453.538 5.713 0 40 JKAB biogenic Cc1sc2nc(SCC(=O)c3ccccc3)nc(SCC(=O)c3ccccc3)c2c1C 2181071 RQWJYJNWBDCGNO-UHFFFAOYSA-N 464.637 6.258 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 2223221 WKKMWNBHCXPYIT-XMMPIXPASA-N 473.500 5.399 0 40 JKAB Cc1ccc(CNC(=O)c2c(N)n(-c3cc(Cl)cc(Cl)c3)c3nc4ccccc4nc23)cc1 2258073 MYWJVHBAAJUQPL-UHFFFAOYSA-N 476.367 5.701 0 40 JKAB CCCCCC(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(C(=O)c2ccccc2F)c2ccccc21 2290250 GJFVOGZEWGLACU-IDISGSTGSA-N 458.577 6.919 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl 2350297 ZJMXJYIPXJRSQQ-UHFFFAOYSA-N 495.915 5.604 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1 2416621 BMWJGEZRWMRUGD-UHFFFAOYSA-N 461.565 6.672 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2nn(-c3ccc(C)c(Cl)c3)nc2c1 2592915 KETYDKCRKVMMBO-XBXARRHUSA-N 487.774 6.350 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1 2593131 WOEMGWUFCOXGQM-FMIVXFBMSA-N 489.362 6.541 0 40 JKAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CCOc1ccc(Cl)cc1Cl 2640662 NIMNHHNIGMDEMK-DEOSSOPVSA-N 455.341 5.062 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c(C)c1 2656108 SDWTZTIHTPVVQH-UHFFFAOYSA-N 472.570 5.319 0 40 JKAB COc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(F)cc3)c1C2 2688363 PPDXJNUYCWAANO-UHFFFAOYSA-N 473.529 5.719 0 40 JKAB Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C(C)(C)C)cc1)cn2CC(=O)Nc1ccccc1 2694135 MXSWLFAYKPRRJK-UHFFFAOYSA-N 488.609 5.079 0 40 JKAB CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nc4c(s3)CCCC4)nc21 2751176 LEMNQVJGBWQFOD-KRWDZBQOSA-N 466.636 5.234 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1F 3024207 SKQIASDLGYNWGL-UHFFFAOYSA-N 479.360 5.526 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nc(-c4ccc(-c5ccccc5)cc4)cs3)cc12 3169869 XXTYZSUFYAGLPE-UHFFFAOYSA-N 492.629 7.438 0 40 JKAB O=C(Oc1cccc(Oc2ccccc2)c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 3247703 UYQKIACALHMWCF-SANMLTNESA-N 463.489 5.292 0 40 JKAB Cc1nn(CCc2nc(-c3cccs3)cs2)c2nc(-c3cccs3)cc(C(F)(F)F)c12 3253271 ULRACILGNPQNQK-UHFFFAOYSA-N 476.574 6.915 0 40 JKAB COc1cc(OC)c(NC(=O)c2cc3ccccc3cc2OCC(=O)NCc2ccco2)cc1Cl 3323397 OBEFFYGMPRPLTK-UHFFFAOYSA-N 494.931 5.051 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C2CCCC2)c1C 3336982 YEIKBLYCFSCDHY-UHFFFAOYSA-N 457.983 5.288 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3ccc(C)cc3)cc12 3635660 ZEQSCOKKWJUQSR-UHFFFAOYSA-N 483.586 5.529 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1ccccc1F 4122716 GEOUSBRBLZVVCW-UHFFFAOYSA-N 499.842 5.754 0 40 JKAB COc1ccc(OC)c(NC(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccccc4)c3c2N)c1 6246313 ILFNQNZFXFDZMG-UHFFFAOYSA-N 495.604 6.790 0 40 JKAB Cc1cc2cc(CN(C3CCCC3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2cc1C 6320634 GUNPMGFXLMPMLQ-UHFFFAOYSA-N 466.647 5.576 0 40 JKAB COc1ccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC 8442732 BVAIVGXZBLKFNF-UHFFFAOYSA-N 467.469 5.284 0 40 JKAB COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 8673741 KXUVSXVNYVXYKS-UHFFFAOYSA-N 468.575 6.176 0 40 JKAB CCCCCN(CCCC)Cc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1 8814650 YOOBTRICAHCGTF-UHFFFAOYSA-N 451.636 6.352 0 40 JKAB COc1ccccc1OCC(=O)Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)cs1 8861823 VIMXCONLEVEEES-UHFFFAOYSA-N 459.527 5.089 0 40 JKAB CCCCOC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12 8870371 FGKQNTLAKPHNRS-UHFFFAOYSA-N 492.553 5.526 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C(N)=O)C1 8896717 PHRYHTZLIATKDD-MRVPVSSYSA-N 498.482 5.620 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cccc(Cl)c2N2CCOCC2)c1Cl 8901111 MYLCWRZTQLDTBX-UHFFFAOYSA-N 478.203 5.771 0 40 JKAB CCOc1cc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccccc1 9015779 QNHFJLHYLONUDG-LMBVKRTCSA-N 468.597 5.692 0 40 JKAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 9063316 FNJTWOQIZJOXBD-UHFFFAOYSA-N 476.020 5.163 0 40 JKAB Cc1cccc(OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@H]4c2ccccc2)c1C 9215905 HHJPPVXJGVRSCZ-XMMPIXPASA-N 450.498 5.312 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N1CCc2ccccc2C1 9220831 ZKJXIENKOCUHHL-IBGZPJMESA-N 488.588 5.051 0 40 JKAB Cc1ccccc1N(CC(=O)N(c1ccccc1)c1nc(-c2ccc(F)cc2)cs1)S(C)(=O)=O 9254977 GDNFFBMQBAWDOO-UHFFFAOYSA-N 495.601 5.389 0 40 JKAB O=C(c1sc2cc(Cl)ccc2c1Cl)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9291457 ZBKVESFYBXEYCF-OAHLLOKOSA-N 454.400 5.038 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1 9295304 VPXUOWNWAQCUDA-ZEQRLZLVSA-N 489.576 5.011 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2cc(C)c3cccc(C)c3n2)cc1 9318363 FWIOXKVBOSRFID-UHFFFAOYSA-N 471.582 5.843 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nc(SC)ncc2Cl)cc1 9431743 IHUIGPYCLLCREC-UHFFFAOYSA-N 467.934 5.480 0 40 JKAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cccnc1 9464594 HICFJJLCRLKPRH-DNVCBOLYSA-N 471.424 5.829 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(Cc4cccs4)c3C)o2)cc1OC 9507641 CTYIQLSOIKLBLH-UHFFFAOYSA-N 469.588 5.257 0 40 JKAB COc1cccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(F)cc2)c1OCc1cccc(F)c1 9531121 MHRKJIRDTDRRQR-QFIPXVFZSA-N 475.495 6.170 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1)c1ccc(Cl)s1 9633910 LHGKKWZQVJCOID-ZDUSSCGKSA-N 458.996 5.295 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)o1 9645323 HTHGRVLPIOJYAU-NEPJUHHUSA-N 452.363 5.410 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(F)cc1Cl 9669633 WEFNXYWUUDEYSI-DYVFJYSZSA-N 478.952 5.175 0 40 JKAB Brc1ccc(-n2nc(-c3ccccc3)c3cnc4ccc(Br)cc4c32)cc1 9675864 VBVQXYZUCADVQB-UHFFFAOYSA-N 479.175 6.766 0 40 JKAB Clc1ccc2o/c(=N\c3cccc(Br)c3)c(-c3nc4ccccc4[nH]3)cc2c1 9679757 RALNECSEIRYERC-LVWGJNHUSA-N 450.723 6.624 0 40 JKAB O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 9713509 JEEOOKPOPBMWLB-UHFFFAOYSA-N 480.634 5.040 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCc1ccc(Cl)cc1 9761165 OJXRVCRPAPHKIG-UHFFFAOYSA-N 497.831 5.201 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)o1 9789084 MAFKBTDKVHNOJR-OAHLLOKOSA-N 456.574 5.231 0 40 JKAB Nc1c(C(=O)Nc2ccc(Br)cn2)sc2nc3c(cc12)C[C@@H](c1ccccc1)CC3 9805209 OUKXCUBVJGVFCO-AWEZNQCLSA-N 479.403 5.561 0 40 JKAB Cc1cc(-c2nnc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@@H]3CCCO3)o2)c(C)o1 9834220 VFARPCOMSRGNRY-KRWDZBQOSA-N 471.970 5.330 0 40 JKAB O=c1c2sccc2nc(SCc2nnc(-c3cc4c(s3)CCCC4)o2)n1Cc1ccccc1 9985996 YDQPPJOOBKEQBJ-UHFFFAOYSA-N 492.651 5.789 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 10110732 FGAFWTIVPWEBPX-MUUNZHRXSA-N 458.627 5.174 0 40 JKAB Cc1cccc(-c2nnc([C@@H](C)Sc3nnc(-c4ccccc4Cl)n3C3CCCC3)o2)c1 10213247 STZISXOKGMSTRL-MRXNPFEDSA-N 466.010 6.925 0 40 JKAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CC2CCCCC2)on1)N1CCC(Cc2ccccc2)CC1 12482338 GYKNQYSBQYJFAU-SVBPBHIXSA-N 477.693 5.437 0 40 JKAB biogenic,in-vitro O=C(CSc1nnc(CNc2cccc(Cl)c2)n1CCc1ccccc1)OC1CCCCC1 12496399 IJQLUJKVXUPJFM-UHFFFAOYSA-N 485.053 5.754 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)c(OC)c1 12539195 WAQNCVYTPOPVPA-UHFFFAOYSA-N 463.534 5.125 0 40 JKAB O=C(Nc1ccc2oc3ccccc3c2c1)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F 12556238 IRUBGWDCQBMANR-UHFFFAOYSA-N 490.363 6.457 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1ccc(N2CCCCC2)cc1 12608914 KINDCIPHKIPWGR-QGZVFWFLSA-N 486.041 5.157 0 40 JKAB CS(=O)(=O)N1CCCc2cc(-c3csc(Nc4cccc(C(F)(F)F)c4)n3)ccc21 12622373 FBTXEVWWZUKOLQ-UHFFFAOYSA-N 453.511 5.285 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)c(C)n1C 12632738 YZTVLORHAZIVED-UHFFFAOYSA-N 470.635 5.003 0 40 JKAB Cc1cccc(N(C(=O)c2ccc3c(c2)OCCO3)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 12638065 GILFEVAZWDLPMF-MHZLTWQESA-N 488.559 5.352 0 40 JKAB CC(C)CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)o2)cc1 12639283 HZMQDJSCQLZHFA-UHFFFAOYSA-N 461.490 5.298 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC 12659547 NVOWDIQCHAOGBU-VAURGBFWSA-N 499.692 5.320 0 40 JKAB biogenic CN(Cc1ccccc1F)C(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 12690655 FJHAHMWDYOYXBJ-UHFFFAOYSA-N 466.622 5.275 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1 12768311 SCCZDAOFRIZXOP-WOJBJXKFSA-N 457.599 5.004 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(F)cc3Cl)n2C[C@@H]2CCCO2)cc1 12790017 DDWBOWIUWKMAOP-KDOFPFPSSA-N 490.988 5.045 0 40 JKAB COc1ccc2c(=O)c(Oc3ccc(C(=O)N[C@H](C)Cc4c[nH]c5ccccc45)cc3)coc2c1 12901758 ZHCOYWOGXPAQBM-QGZVFWFLSA-N 468.509 5.436 0 40 JKAB biogenic Cc1cc(Br)cc(Cl)c1OC(=O)[C@H](NC(=O)c1c(F)cccc1F)C(C)C 13042513 MGWUFYQJTMQCRY-MRXNPFEDSA-N 460.702 5.049 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13064597 TYEOIYSNYMWRDA-HHHXNRCGSA-N 484.648 5.443 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3ccncc3)O2)[C@@H](c2ccc(Br)cc2)N2NC=NC2=N1 13122500 JXUBIVPIZLNBAS-YADHBBJMSA-N 492.764 5.302 0 40 JKAB aggregator CC[C@@](C)(Nc1ccccc1)c1nnnn1[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C 13163095 VDSFWQWQNAURBC-AINYZZLYSA-N 458.437 7.018 0 40 JKAB Cc1ccc2nc(NC(=S)NCCCCNC(=S)Nc3ccc4cc(C)ccc4n3)ccc2c1 13208068 FYZCVAOBVNDPTN-UHFFFAOYSA-N 488.686 5.453 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cc1c[nH]c2ccccc12 13496651 BSNBXJVPCRECAM-MUUNZHRXSA-N 469.585 5.441 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 13497649 HRSIWOMMNUCZJJ-HSZRJFAPSA-N 473.063 5.834 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c(OC)c1 13498399 WDXQTHOETNRBLL-AREMUKBSSA-N 478.614 5.141 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500948 RIFMHJCMXTULQT-RUZDIDTESA-N 498.656 5.476 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCCC2)cc1 13501505 DGHNRNNKZPOYGO-NDEPHWFRSA-N 490.648 5.070 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)Nc4ccc(Cl)cc4C)ccc32)cc1 13583697 BEKCWZFEDDBDSK-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB O=C(Nc1c(F)cc(Br)cc1Br)c1cc2nccc(-c3cccs3)n2n1 13644949 BASJFEZUPMBXAW-UHFFFAOYSA-N 496.159 5.374 0 40 JKAB O=C1c2ccccc2[C@@H](c2c(-c3ccccc3)[nH]c3ccccc23)N1C12CC3CC(CC(C3)C1)C2 13943790 ORRUXSLSEQLPST-DAPPSJOASA-N 458.605 7.349 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3C)n2)cc1 14069237 RXDDSSVILFKOBM-UHFFFAOYSA-N 455.996 5.298 0 40 JKAB Cc1cc(C)cc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)o2)c1 14254567 LGGIQYGIMJMGHF-LJQANCHMSA-N 486.597 5.575 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1cccc(Br)c1 14277572 VURLNKRBJBCVLL-UHFFFAOYSA-N 478.198 7.285 0 40 JKAB O=C1c2cc(Br)cc(Br)c2OC[C@@]1(CN1CCCC1)Sc1ccccc1 15229102 PBVALLOVMRZTCE-HXUWFJFHSA-N 497.252 5.414 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)CN3CCC[C@@H](C)C3)sc3c2CC[C@H](C(C)(C)C)C3)c(C)c1 15946561 AJQGTBLRFBMPQT-CTNGQTDRSA-N 495.733 6.439 0 40 JKAB CN(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 16188150 JUNMSURGXHTLJM-UHFFFAOYSA-N 480.973 5.545 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)N1c1ccc(C)cc1 16292869 UJBBKCNZDWYRSD-PMERELPUSA-N 461.565 6.502 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1C 16311947 NLXUAMDMQISNMT-UHFFFAOYSA-N 465.582 5.626 0 40 JKAB Cc1c(Cl)cccc1NC(=O)Cn1nc(CNc2cccc(Cl)c2)n(-c2ccccc2)c1=S 16769421 RDNXHQVVRYLVFJ-UHFFFAOYSA-N 498.439 6.269 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(OC)cc2)cc1 17307892 OGTJRBMVNZDEMY-UHFFFAOYSA-N 499.596 5.554 0 40 JKAB CC1(C)C[C@@H](NC(=O)Nc2cc(F)ccc2F)C[C@@](C)(CNC(=O)Nc2cc(F)ccc2F)C1 19075182 XZCPTCLHKJVFBN-VOIUYBSRSA-N 480.506 5.771 0 40 JKAB CCCOc1ccc([C@@H]2[C@H](C(=O)OCC)C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)cc1 19820652 BYKAKBIGWDLDLN-RRPNLBNLSA-N 497.595 5.183 0 40 JKAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(C)C)cc2)cc1Cl 20006141 NZJAQXRUQYQMAW-QHCPKHFHSA-N 487.021 5.000 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 20049963 QEMKUSIHEBEYQM-MHZLTWQESA-N 494.657 5.411 0 40 JKAB O=C(O)COc1ccc(NC(=O)c2ccc(Br)cc2)cc1-c1nc2ccccc2s1 20157987 RDYJIGBCEPAVFY-UHFFFAOYSA-N 483.343 5.442 0 40 JKAB CCOC(=O)c1c(NC(=O)CSCc2ccc(Br)cc2)sc2c1CCC2 20242023 RLENTBLLWTWEBI-UHFFFAOYSA-N 454.411 5.048 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20489511 WNINDBNEBVRWFO-IBGZPJMESA-N 487.021 5.120 0 40 JKAB CCc1n[nH]c(SCc2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)n1 20611428 HWYHABYVCAXUJU-UHFFFAOYSA-N 463.415 6.433 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(N2CCCCC2)c(F)c1 21577067 QDHDUEKJMZWHBE-UHFFFAOYSA-N 486.179 5.602 0 40 JKAB CCOc1c(Br)cc(Br)cc1CNn1c(-c2ccccc2)n[nH]c1=S 22110331 BHBJYQXQDJHOBU-UHFFFAOYSA-N 484.217 5.275 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccccc2)c1 22279068 MVGLJBIDZOXHRU-UHFFFAOYSA-N 470.594 5.804 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4Cl)cc3n2)cc1 22572980 VNRQNRAZGFJQMP-UHFFFAOYSA-N 463.969 5.246 0 40 JKAB O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccc2c(Br)cccc12 22707348 OKOHNZRDGGCVNC-UHFFFAOYSA-N 471.310 5.655 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4ccc([C@@H](C)CC)cc4)cc3n2)cc1 22749344 SDRLCVZSOUVTPN-IBGZPJMESA-N 491.035 6.948 0 40 JKAB Oc1c([C@@H](c2ccc(Br)cc2)N2CCCCC2)sc2nc(-c3ccco3)nn12 22852065 GXFVITVIZHGHNZ-MRXNPFEDSA-N 459.369 5.094 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613527 SWYUSKUXBKCXOV-UHFFFAOYSA-N 467.006 5.091 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1C(=O)N1CCCCCC1 26120504 ZKBJABMUEFHKNJ-UHFFFAOYSA-N 460.665 5.657 0 40 JKAB Cc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c2ccccc2)cc1 30863998 BQSGOXKPRNDJLW-SANMLTNESA-N 497.060 5.096 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(C/C=C/c2ccccc2)CC1 32104379 KPLNUOFKEQMIBV-XKDNJIINSA-N 481.596 5.204 0 40 JKAB O=C(NCCCN1CCCCCC1=O)c1ccccc1CSc1nc2ccccc2s1 32988745 WOGDHEXQUHCSSX-UHFFFAOYSA-N 453.633 5.111 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2cc(-c3ccccc3)[nH]c2c(=O)n1Cc1ccccc1 33022225 XQTUHHHBCFVKRB-UHFFFAOYSA-N 496.592 5.179 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2cc(-c3ccccc3)sc2c1=O 33278160 XKZIODNMVSASCN-UHFFFAOYSA-N 470.019 5.838 0 40 JKAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1ncnc2scc(-c3ccccc3)c12 33524339 SRZSRJHWBZUMTD-UHFFFAOYSA-N 460.584 5.214 0 40 JKAB CCN(CC)c1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 33568651 HYGGFXVZDFVPCJ-UHFFFAOYSA-N 452.432 6.181 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1NCc1ccc2c(c1)OCO2 33570465 NYUXLNFJLKHKAU-UHFFFAOYSA-N 468.918 5.169 0 40 JKAB CCCOc1c(I)cc(C(=O)NCc2cccc3ccccc23)cc1OCC 33606944 ACZYAAXIJNUAHH-UHFFFAOYSA-N 489.353 5.562 0 40 JKAB Cc1sc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)nc1-c1ccccc1 34800217 BTDGMSWVVDAONM-UHFFFAOYSA-N 482.634 6.906 0 40 JKAB C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3cccc(Br)c3)C[C@H]12 36054496 PNKGRZGCYRYABN-LBBJPJEISA-N 455.436 6.335 0 40 JKAB biogenic Cc1noc(C)c1COc1cccc(C(=O)Nc2cc(C)n(Cc3ccc(F)cc3Cl)n2)c1 36617849 GBOXEXQHEGFHST-UHFFFAOYSA-N 468.916 5.468 0 40 JKAB Cc1cc(-c2csc(NC(=O)c3ccc(NC(N)=O)cc3)n2)c(C)n1CCc1ccccc1 39975759 RVAWBRODOFZYAY-UHFFFAOYSA-N 459.575 5.214 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccccc1C 46085302 LTFSXLSATMWSHE-AREMUKBSSA-N 468.000 7.260 0 40 JKAB CC(C)Oc1ccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1 57316386 PQHZIRJYWCSVMG-UHFFFAOYSA-N 473.392 5.301 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)N1CCCc2ccccc21 57486964 WJJQQNWLXTXCRN-UHFFFAOYSA-N 468.435 5.083 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NCCC3=CCCCC3)nc3ccsc3c2=O)c(C)c1 57488470 VJQDIPPWPCUGLE-UHFFFAOYSA-N 453.633 5.163 0 40 JKAB O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1cc(Br)cnc1Cl 68837320 FGYXIHZNXNWXBB-UHFFFAOYSA-N 476.705 5.816 0 40 JKAB CS(=O)(=O)c1ccc(Oc2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)cc1 95959459 KYIVAOQNQFSPBB-UHFFFAOYSA-N 470.597 5.223 0 40 JKAB COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1cccc3c1ccn3C(C)C)C(=O)OC2 96116360 HEPQZAXOJBZTCA-VCHYOVAHSA-N 490.600 6.126 0 40 JKAB biogenic CCc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(C)cc2C)cc1 100031716 OYNYZNBBLVYGBH-VBOOUTDYSA-N 471.626 5.665 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1ccco1 100429275 RHXKHWNXNOYWAQ-PZGXJGMVSA-N 460.533 7.144 0 40 JKAB O=C(Nc1nc2ccc(Br)cc2s1)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2 102081954 BMTPKKTZVXFIAN-DQCONPEVSA-N 467.432 6.536 0 40 JKAB Cc1c(Cl)cccc1N/C=C1/C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 103004956 XMCGFVKQLHJHKS-CPNJWEJPSA-N 456.851 6.307 0 40 JKAB COc1cc([C@@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc(OC)c1OC 104494743 LWVCZVINEQSUJA-MHZLTWQESA-N 465.505 6.154 0 40 JKAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2 104915967 NJZRHVRGYWMWHE-PSTSRGLJSA-N 466.629 6.148 0 40 JKAB Fc1ccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 107027285 JTLISOXPJQTTPQ-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(Cl)cc1 107031629 JZJGRLJOOBLZHB-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 108177706 BCEFHQWVCXRPDN-ZDUSSCGKSA-N 463.390 5.071 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cccc(OC)c4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 112254926 OIYUWFNGEVOJQU-WPUBFDFZSA-N 493.559 5.136 0 40 JKAB CC(=O)O[C@H]1C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@]2(C)CCC12OCCO2 119174588 GFUNUEKYZAURLO-MDPBXTTLSA-N 486.737 7.313 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)c1 139727612 HTYAGNKBUOKHNV-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(C)cc3)ccc21 169277318 PFPSKFCJPIAQFF-UHFFFAOYSA-N 497.620 5.957 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 222444482 CPSMKVXUVOBISY-FQEVSTJZSA-N 495.845 5.122 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 222751448 AWJHHWJXITYMKJ-FQEVSTJZSA-N 455.813 5.521 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1 222871591 BKFFRJXABBAUEK-AREMUKBSSA-N 497.466 5.948 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 222981091 LMRQPLDGDYCWAD-HNNXBMFYSA-N 485.452 5.698 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2 223063008 LZNNSDXKWVDSRD-RUZDIDTESA-N 468.663 5.320 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 223307832 QBGVCCFFUUMUPR-OOWIMERYSA-N 492.663 6.327 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 223318858 BZLWEPPINHMCPN-SFHVURJKSA-N 479.448 5.829 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 223407623 SGQYFCLFUORWPZ-NRFANRHFSA-N 485.049 5.646 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 223439695 XZFNLWANUXTZNC-CLJLJLNGSA-N 490.028 6.485 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n(-c2cccc(Cl)c2)c1C 223450375 ICSGVJLJVDOCMZ-IZZNHLLZSA-N 488.060 6.019 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 223484129 OKPYDHGKCIIWQI-QFIPXVFZSA-N 495.516 6.339 0 40 JKAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223497498 ALSIMPYTZIEBGY-MUUNZHRXSA-N 460.593 5.691 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1 223502615 KFUVRLFNOUIPDJ-VWLOTQADSA-N 493.445 5.158 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 223529716 DINFMJKKGIOOJA-JOCHJYFZSA-N 493.475 6.020 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2ccccc2)cc1 223540945 JOUQNPPWABZYBV-UHFFFAOYSA-N 456.567 5.081 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 223568934 MKAHZMVOYMSYDB-QFIPXVFZSA-N 463.449 5.957 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223735545 GBVMDIJZXOMBOP-FGZHOGPDSA-N 488.034 5.405 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 223762814 YWZJABVAUKMRPU-NIYFSFCBSA-N 499.001 5.716 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)C)ccc2C)c1 223767241 IQTHUEUTUVOCBC-UHFFFAOYSA-N 466.603 5.036 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCC1 223827619 FLQDZPWPDRINOM-IBGZPJMESA-N 457.014 5.318 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223859619 SXGPPHCRLJERBI-HXUWFJFHSA-N 455.042 5.872 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 223912794 VQQHZWPRGXQOSK-QGZVFWFLSA-N 495.447 5.277 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 224017465 BWZYPHCMORBODP-QGZVFWFLSA-N 454.995 5.007 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224153831 SFXATLZHNSXLEB-AREMUKBSSA-N 497.466 6.011 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1ccc(-c2ccccc2)cc1 224217179 FSJQPGGYPYPAJI-UHFFFAOYSA-N 478.375 7.500 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccc(Cl)cc1 224503242 ICTHFWRLFHWZMO-UHFFFAOYSA-N 450.966 5.280 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 224632096 RSXAZBQBMISBQM-VWLOTQADSA-N 452.664 5.219 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccc2ccccc2c1 224639212 PDYNXOJNSGYMBP-UHFFFAOYSA-N 485.580 5.807 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1c1ccc(Oc2ccccc2)cc1 224654139 NJZMNSVIHYAYOG-IZLXSDGUSA-N 480.637 6.968 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 224760967 BVVYTLXWLIOTEJ-GOSISDBHSA-N 493.500 6.093 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(F)cc1 224962772 RXWMXBOLHLLSLM-HHHXNRCGSA-N 492.566 5.043 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccccc3)o2)N1CCCNc1ccccc1 225054679 VELKENCGRJKXFN-CLJLJLNGSA-N 454.599 5.816 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225255495 XPSQDSQZYVZNAU-NRFANRHFSA-N 485.452 5.699 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 225284548 YJKFYEQZRIRVHI-MSOLQXFVSA-N 481.489 5.867 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225324307 MYLWZEQJCWZUNC-DEOSSOPVSA-N 491.503 6.557 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccccc3Cl)no2)n1Cc1ccc(F)cc1 225530138 JVHBBRHKNBWTIA-UHFFFAOYSA-N 478.936 5.580 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C2CCCCC2)c1)Nc1ccccc1 225539145 IRHNNKNDPJHNAM-CLJLJLNGSA-N 473.646 5.390 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 225572160 KCJTVYVORIGBLH-UHFFFAOYSA-N 464.631 5.016 0 40 JKAB COC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2=C(C)C)[C@@H]1C(=O)O 225589006 PWOUHRSFYLGPIH-NKFCYASASA-N 467.587 5.318 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1snnc1-c1ccc(Br)cc1 225784153 BMTFTHGVVIELAO-UHFFFAOYSA-N 462.678 5.892 0 40 JKAB COc1cccc(-c2nccc([C@H]3CCCN3C(=O)C3(c4cc(C)cc(C)c4)CCOCC3)n2)c1 257232181 GJSZVHLEEGDHRZ-AREMUKBSSA-N 471.601 5.181 0 40 JKAB Cc1ccc(-c2coc3cc(OCCCCCC(=O)O)cc(OCCCCCC(=O)O)c3c2=O)cc1 263583734 WLCHZAUKAYLEMW-UHFFFAOYSA-N 496.556 5.816 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(Cl)cc3)cc3cc(Cl)ccc32)cc1 408581914 VEFIAHZXGDYKII-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 408585284 YMBUDZTWYZLWFK-LJAQVGFWSA-N 498.648 5.114 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3Cl)[C@@H](C)C(=O)c3ccc(C)cc3)C(=O)[C@H]2C1 408648657 KAQSHLDJBUPGLJ-LRQRDZAKSA-N 499.394 5.272 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)c1 408667759 KNHRINURUDBUDI-UHFFFAOYSA-N 488.584 6.120 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2cccc3ccccc23)nc1-c1ccc(Cl)cc1 408697941 KENHOEJPNUCFRE-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(F)c3)nc2-c2ccc(Br)cc2)c(C)c1 408698488 QDZCFNFIBUOKJZ-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc3ccccc3c2)nc1-c1ccc(Cl)cc1 408699708 YQUGVILGWJXDJQ-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB CCOc1cc(/C=C2/N=C(Cc3ccccc3)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 408839267 PRWJWHFGOIQOSP-AYRCYQIZSA-N 453.494 5.243 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC 409088265 KPVUIUUQBIURIW-UHFFFAOYSA-N 493.858 5.983 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3C)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409109334 BUVJPNVTCITKDV-UHFFFAOYSA-N 491.682 6.364 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCc1cccc(Cl)c1 409110001 PFIPUASLMDJLRL-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3C)n(-c3ccc(CC)cc3)c(=O)c2c1C 409114207 GJKFBLZDYUEVOZ-UHFFFAOYSA-N 491.682 6.310 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(Cl)c4)C3=O)cc2)c1 409165311 WEDKAUDJJRBMNR-YDZHTSKRSA-N 492.984 5.902 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1 409181474 BFSMFMGLIWFARL-LZYBPNLTSA-N 483.033 6.399 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(Cl)cc2Cl)cc1)c1ccccc1 409237538 XGXMIJVJKFFTJJ-QGZVFWFLSA-N 491.440 5.282 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1O[C@@H](C)CC 409250288 QIEXTNHDRMJZED-PVGUKEHMSA-N 480.413 6.806 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O)Nc1cccc2ccccc12 409343911 IROVYCVCNXUMCM-YZSQISJMSA-N 494.572 6.094 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O 409359472 OQGIQBACGFFMCW-UDWIEESQSA-N 468.918 5.284 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 409359903 OBYLPZDLJXNPEZ-QQXSKIMKSA-N 495.604 5.927 0 40 JKAB O=C1S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C(=O)N1Cc1ccc(F)cc1Cl 409382459 MZKHNBQQSGQCGB-XFQLMFQHSA-N 484.719 6.129 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(CSc4ccccc4)cc3)cc2)cc1 409412363 VDWAPWRBGZYVJV-UHFFFAOYSA-N 488.634 6.340 0 40 JKAB CCCCc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(CC)cc2)O3)cc1 585267128 JMYWJTPECKBUBJ-YTTGMZPUSA-N 499.651 6.255 0 40 JKAB Cc1cc(C)n(C)c(=O)c1C(=O)N1CCCCCCCCN(C(=O)CC(C)C)c2ccccc2C1 643554589 VWEOECAGOADNKC-UHFFFAOYSA-N 479.665 5.378 0 40 JKAB Cc1ccc(CN2CCOCCOc3ccc(-c4c(C)noc4C)cc3Cc3cccc(c3)C2)cc1 643565669 GOPJTUVBOURWRL-UHFFFAOYSA-N 482.624 6.269 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)COc1ccc(Cl)cc1 643582338 SWVFRQHSNQOCEA-DEOSSOPVSA-N 479.020 6.167 0 40 JKAB COc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(CC(C)C)C2)CC1 643588419 GQACYBSOPYDDFQ-UHFFFAOYSA-N 478.677 5.681 0 40 JKAB Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)Nc4cccc(Cl)c4)sc3n2)cc1 715867 DRFATQNONMEKHA-UHFFFAOYSA-N 459.958 7.020 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)N3c4ccccc4CCc4ccccc43)o2)c(C)c1 905477 OTWMORYEOBGOQT-UHFFFAOYSA-N 470.598 5.854 0 40 JKAB CC(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2cnccn2)cc1 921861 WJLVAQBEZARTLO-HHHXNRCGSA-N 488.607 5.572 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OCc1ccc(OC)cc1 1322817 JBVOUIPUTRETSL-UHFFFAOYSA-N 458.510 5.771 0 40 JKAB biogenic COc1ccc(CNC(=O)[C@@H](c2cccs2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 1353988 FLQWKEPDMWSDAF-XMMPIXPASA-N 480.611 5.040 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3cccc(Cl)c3)cc2c1 1371561 WNWJGVJXGISWEP-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(-c3ccc(Br)cc3)cs2)cc1 2082685 ZHBRKJQLIQMRBT-UHFFFAOYSA-N 480.309 6.453 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1ccccc1OCC(=O)OCC)Nc1ccccc1-2 2084677 CAQQOSRXTUYCSN-HSZRJFAPSA-N 480.590 5.266 0 40 JKAB O=C(N[C@@H](OC[C@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 2129638 OXYYGWFHYWELQU-KYJSFNMBSA-N 454.225 5.047 0 40 JKAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(C(C)C)cc5)c(=O)n42)c2ccccc2CC3)cc1 2138022 QCRWPRXLRRFIFR-PQRKSKNISA-N 492.644 5.451 0 40 JKAB O=C1c2ccccc2N[C@@]2(C(=O)N(C/C=C/c3ccccc3)c3ccccc32)N1Cc1ccccc1 2170814 YBNCSEWPXDNEQH-RCKGABTRSA-N 471.560 5.668 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCCC(C)C)n12)C[C@](C)(CC)OC3 2233600 GSOAYDBSKYPJPW-NRFANRHFSA-N 450.699 6.221 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2OC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2244641 XUUBDRHUWRKLSQ-UHFFFAOYSA-N 475.614 5.038 0 40 JKAB CCCCn1c(=O)nc2n(-c3ccc(Cl)c(Cl)c3)c3c(cc-2c1=O)c(C)nn3-c1ccccc1 2258414 NFPKHWVKIKHYKX-UHFFFAOYSA-N 494.382 5.253 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2ccc(C)cc2Br)cc1 2337576 QVBJOUVYKIGRIL-UHFFFAOYSA-N 479.374 5.612 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1cc(Cl)ccc1Cl 2353708 WQGFNYJCWNLICU-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C(C)C)cc3s2)cc1 2434109 RKCAEZQGXMEAMH-DEOSSOPVSA-N 482.561 6.285 0 40 JKAB COc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)cc1OC 2639587 MLMINFPNVUBMBL-UHFFFAOYSA-N 499.976 5.144 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OC 2703516 LOSGBFSNSPENFX-DEOSSOPVSA-N 456.498 5.125 0 40 JKAB Cc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)C[C@@H]2C)cc1 2714277 GJFKUWNTKXEYDP-DEOSSOPVSA-N 473.624 6.419 0 40 JKAB Cc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(C(C)C)cc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 2746352 GNTYJCRIYAKPDC-AREMUKBSSA-N 451.526 5.957 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)c3ccccc3n2)c1 2747450 DYEIFQWKKXKTTL-UHFFFAOYSA-N 455.514 6.425 0 40 JKAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C)N2C(=O)c1sc2cccc(OC(F)F)c2c1Cl 2791722 FHPXDCMYHSUZMW-NXEZZACHSA-N 461.868 5.906 0 40 JKAB CCOC(=O)c1ccc(NC(=O)Nc2nc(-c3cccs3)c(C(=O)C(F)(F)F)s2)cc1 3200850 PACQHCHIVPNWBO-UHFFFAOYSA-N 469.466 5.437 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1 3215291 WBZOPADVSLATBD-UHFFFAOYSA-N 483.951 5.634 0 40 JKAB COC(=O)c1c(NC(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CCC2 3257034 SLJFAMKOOPETFW-UHFFFAOYSA-N 484.382 5.340 0 40 JKAB CCCCOC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1 3287802 RVHYHPQUQKFNNG-UHFFFAOYSA-N 470.645 5.605 0 40 JKAB COc1cccc(CC(=O)N(c2ccc(Oc3ccccc3)cc2)c2nc3ccccc3s2)c1 3322321 ZWIAWJDEXRWACV-UHFFFAOYSA-N 466.562 7.005 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)c2ccccc21 3339226 QNCYQCXIZFNPEW-DEOSSOPVSA-N 484.577 5.557 0 40 JKAB CCc1cccc2c(C(=O)COC(=O)c3cc4c(C)nn(-c5ccc(Cl)cc5)c4s3)c[nH]c12 3348062 LDVVFOUMRYMTAC-UHFFFAOYSA-N 477.973 6.132 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccc(C(C)(C)C)cc1 3445717 VDRLDTMFYNTHLW-UHFFFAOYSA-N 462.663 5.891 0 40 JKAB CCOC(=O)Nc1cc(N[C@H](C)CCCN(CC)CC)c2ncc(-c3ccccc3)nc2n1 5049587 XORMPBDFXLHWRL-GOSISDBHSA-N 450.587 5.183 0 40 JKAB CCOC(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)OCC)c3cccc(Br)c3[C@@H]2c2ccccc21 5742957 XGZIXEADWJOTIM-CXTHYWKRSA-N 489.362 6.433 0 40 JKAB O=C(c1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1)N1CCCCC1 6474045 MVFMOCPJJLMYDP-UHFFFAOYSA-N 487.401 6.429 0 40 JKAB CSc1cc(-c2ccc(C)cc2)n(-c2ccc(Cl)cc2)c(=S)c1C(=O)c1ccc(C)cc1 8384913 ADRPUAOZBHPZHT-UHFFFAOYSA-N 476.066 8.097 0 40 JKAB Fc1ccccc1N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)cc1Cl 8427262 XZCSLDIBFPLPLN-NRFANRHFSA-N 464.165 7.251 0 40 JKAB COc1cc(CNc2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)cc(OC)c1OC 8430650 QFWGQYPUUBICKG-UHFFFAOYSA-N 472.372 6.029 0 40 JKAB C[C@@H](NC(=S)NC(=O)c1cc(Br)ccc1Cl)C12CC3CC(CC(C3)C1)C2 8443393 ANIJCHGAUMIWJJ-JIEKGTPASA-N 455.849 5.312 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C\c1cc(Br)ccc1OCc1ccc(F)cc1 8453087 DZPDRIFYFRXLAM-MOSHPQCFSA-N 452.279 5.512 0 40 JKAB CCOc1cc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)cc(OCC)c1OCC 8599378 SPTZINXRQXCZEJ-UHFFFAOYSA-N 467.566 5.292 0 40 JKAB CCc1cccc(C(C)C)c1NC(=O)C(=O)[C@H](CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)OC 8653174 CVXATYQXHDGXNY-KRWDZBQOSA-N 493.387 5.005 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21 8755106 NIWQSEDOYCWKSK-LJQANCHMSA-N 475.976 5.688 0 40 JKAB Cc1c(CC(=O)N(C)CCc2ccccn2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 8764238 BKVRRQNRNDOOPL-UHFFFAOYSA-N 452.510 5.153 0 40 JKAB biogenic CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C)oc2c1 8826496 IRECBNPBDIDGQS-WNSKOXEYSA-N 499.991 6.267 0 40 JKAB COc1ccccc1C(=O)C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 8923004 NSMRJYQNFZXZEC-DEOSSOPVSA-N 456.325 5.009 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccccc1C(=O)O 9064736 LGBNTHZCWFKWHS-PKNBQFBNSA-N 461.326 5.478 0 40 JKAB C[C@@H](c1nnc(S[C@H](C)C(=O)c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)N1CCCCC1 9245759 BFSCGXZUYUSWCS-ZWKOTPCHSA-N 477.609 5.798 0 40 JKAB CC(C)c1ccc(CNc2nc(-c3cccnc3)nn2C(=O)COc2ccc(Cl)cc2)cc1 9288859 HPBXNDDNVLLYBC-UHFFFAOYSA-N 461.953 5.448 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2-c2ccccc2)cc1 9309456 FGSXLYNECBZGNX-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB Cc1cc(C)n(-c2nc(SCc3ccc(F)cc3)c3c4c(sc3n2)COC(C)(C)C4)n1 9346106 ZWZZFNLZJOOCMW-UHFFFAOYSA-N 454.596 5.777 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)C1 9404656 OVDLLHNWXRVURH-OALUTQOASA-N 488.613 5.149 0 40 JKAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4o3)cc2)C1 9445422 QDFBZIBHXSIGQL-SFHVURJKSA-N 475.570 5.168 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N[C@H](C)c2cccc3ccccc23)o1 9448226 ZRFYIJZDGMAWNR-CVEARBPZSA-N 451.523 5.471 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 9498928 HYLFKAMKUQFEDD-UHFFFAOYSA-N 463.872 5.219 0 40 JKAB Cc1cc(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cc(C)c(Br)c(C)c3)c2c1 9499198 QEODRXDCZHYIDL-UHFFFAOYSA-N 493.832 7.804 0 40 JKAB CCOc1cc(/C=C/C(=O)OCc2nnc(-c3ccccc3Br)o2)cc(Cl)c1OC 9587855 ACGRRWITUMTWMB-CMDGGOBGSA-N 493.741 5.316 0 40 JKAB C[C@@H](Nc1nc(CSc2ccccc2)nc2sc3c(c12)CCC3)c1nnc2ccccn12 9606174 JVCHALMWNVPUIC-OAHLLOKOSA-N 458.616 5.688 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3Cl)nnc2-c2ccncc2)cc1 9665641 HUUNJLBKKKEKLH-UHFFFAOYSA-N 467.957 5.415 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 9762325 ONBLVHDNRIBVKK-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 9866978 XZPSFZPWGXLDOI-MRXNPFEDSA-N 463.632 5.125 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 9891957 ZTBRZYJMYQMMRS-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccc(OCc3ccccc3)c2)n2ncnc2N1 9892452 SEGJEVFBTWLNMD-VWLOTQADSA-N 451.530 5.093 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 10371092 WCCLXNHKYSRAHH-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)cc1 11915647 GJORUVMSVKRMSA-UHFFFAOYSA-N 485.471 6.049 0 40 JKAB COc1ccc(CN(C)C(=O)CSc2nc(-c3cccs3)nc3ccccc23)cc1OC 12424664 LBAUHSBPTMSXIL-UHFFFAOYSA-N 465.600 5.126 0 40 JKAB Cn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 12496668 VNNBYVMLFYRTPU-UHFFFAOYSA-N 456.786 5.118 0 40 JKAB O=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)N(C1CCCCC1)C1CCCCC1 12528798 YHMQAYGTZADCTB-UHFFFAOYSA-N 480.052 6.763 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@H](C)c3nnc(-c4ccc(F)cc4)o3)n2C)cc1 12533900 SKMSSDMIZCUHGV-OAHLLOKOSA-N 452.559 5.371 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nnc2-c2ccccc2C)cc1 12590662 NUHNMYKJPUKMKJ-UHFFFAOYSA-N 456.615 6.085 0 40 JKAB COc1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc4ccccc4c3)nn2C)cc1 12602736 QOXNVGGSEZWCAT-RWUBSVTLSA-N 496.611 5.675 0 40 JKAB biogenic,in-vitro CSc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 12617533 GGXCIBKJAHTEEU-AHKZPQOWSA-N 456.998 7.457 0 40 JKAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2c(Cl)cccc2Cl)c1 12619190 NZKWGVDHHACIQZ-UHFFFAOYSA-N 453.325 6.212 0 40 JKAB Cc1cccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2[C@@H]2CCCC[C@H]2C)c1 12620181 CYJJTLOQEMFULT-AUSIDOKSSA-N 460.672 7.421 0 40 JKAB CC(C)[C@@H](NC(=O)Cc1csc2nc(-c3ccc(F)cc3)cn12)c1ccc2c(c1)OCCO2 12628579 VUIXJHXGHJVIAW-XMMPIXPASA-N 465.550 5.029 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC(C)(C)C)c2ccncc2)c1 12645559 QCKFFQNCAGLXRU-NRFANRHFSA-N 450.608 5.075 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)NC3CCCCC3)cc2c1 12708736 WRGNVDPSURBEPG-UHFFFAOYSA-N 467.997 5.625 0 40 JKAB COc1ccc(-n2ccnc2SCC(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)cc1 12780571 YNHQVIVFKIWTAP-HXUWFJFHSA-N 464.616 5.337 0 40 JKAB COc1ccc([C@@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@H]2C(=O)Nc2ccccc2)cc1 12861663 CVUUJMWVPAQYQK-YADHBBJMSA-N 474.607 5.400 0 40 JKAB Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccccc3C(=O)NC3CC3)c2c1C 13018289 PURZZIWAPRJEDV-UHFFFAOYSA-N 474.611 5.604 0 40 JKAB CCCc1ccc(-c2csc(NC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)n2)cc1 13039648 ZXMRXDHXBBCLIV-UHFFFAOYSA-N 494.642 5.496 0 40 JKAB Cc1sc2nc(CN3CCC(C)CC3)nc(Oc3ccc4oc5ccccc5c4c3)c2c1C 13068403 AQOCHVQGBPUHFH-UHFFFAOYSA-N 457.599 7.232 0 40 JKAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1cccc(CN2CCCC2=O)c1 13126462 REPDEQNONFKDOW-UHFFFAOYSA-N 467.363 5.104 0 40 JKAB O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13127889 QBAIINITDRXXNY-UHFFFAOYSA-N 485.578 5.872 0 40 JKAB COC[C@H](C)n1c(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nc2ccccc2c1=O 13141068 MUMDUWPMZGQBKE-GAJHUEQPSA-N 477.561 5.215 0 40 JKAB COc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13497722 YRVFFVXFQHBKCG-VWLOTQADSA-N 483.033 5.786 0 40 JKAB C[C@H]1CCc2c(C(=O)OCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)csc2C1 13524994 BIIYPOUTCSLTPN-BTYIYWSLSA-N 482.989 5.654 0 40 JKAB O=c1oc(C2CCCCC2)nc2ccc(Cc3ccc4nc(C5CCCCC5)oc(=O)c4c3)cc12 13603152 VPHMNOMXDZSIDG-UHFFFAOYSA-N 470.569 6.376 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3F)ccc2C)c1 13671842 PBQATWBSZXMSPS-UHFFFAOYSA-N 486.634 5.215 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1C 13779012 WQTMRVXPDUQCJJ-VJBWXMMDSA-N 467.352 5.661 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl 13896147 KFYAKVSBNJCECZ-UHFFFAOYSA-N 487.692 7.170 0 40 JKAB CCCCC(=O)Nc1ccc(C(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)cc1 14008963 ZBNUBUKCIZNSRM-UHFFFAOYSA-N 475.545 5.337 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1 14071244 WVSPZJLGZADICX-UHFFFAOYSA-N 451.777 5.112 0 40 JKAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c(C)n1Cc1cccs1 14129014 BCQVAMRPTYUJPB-HHHXNRCGSA-N 471.582 5.018 0 40 JKAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)S(C)(=O)=O)cc1C 14153470 QAHCEAYGOFXLKT-UDOMRMFTSA-N 480.674 5.636 0 40 JKAB COc1ccc(OC)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 14269443 LVHHPJDPESKYAW-UHFFFAOYSA-N 451.331 5.397 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2nn(-c3ccc(C)c(Cl)c3)nc2c1 14272678 MBRBOEPXGRNLGR-UHFFFAOYSA-N 461.736 5.950 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)COc2ccccc2O3)c2ccccc21 15109170 WFVBSWXSLBYCJY-UHFFFAOYSA-N 474.516 6.351 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C/c1cccc(OCc2ccc(I)cc2)c1 15305886 NSXOEWUSPZBFDB-KGENOOAVSA-N 481.289 5.215 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl)c1ccc(Cl)cc1Cl 15906141 HPFJTGCUJOOJFI-UHFFFAOYSA-N 490.195 6.353 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)CC)c(Cl)cc12 16042814 XMDIAJCOOMYYMM-ZUOKHONESA-N 451.947 5.244 0 40 JKAB biogenic CN(C)P1(N(C)C)=NC(NN(c2ccccc2)c2ccccc2)=NC(C(Cl)(Cl)Cl)=N1 16163173 CDJGSPATLKNBMP-UHFFFAOYSA-N 486.775 5.537 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccc(Cl)cc4)c3)nc2c1 16610993 JDOQEMOOCUELQO-MRXNPFEDSA-N 494.016 6.554 0 40 JKAB CCC(=O)N1N=C(c2ccc(C)cc2)Sc2c1nc(-c1ccc(Cl)cc1)n2C(=O)CC 16777383 SGXYELFSPPSEMB-UHFFFAOYSA-N 452.967 5.773 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(Cl)cc1 16789053 XFCDBZMNZCCMHG-UHFFFAOYSA-N 493.032 6.198 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3ccccc3Cl)c2-c2nc3ccccc3s2)C1 16890392 BVIWRXFJIUDIGA-UHFFFAOYSA-N 468.003 5.835 0 40 JKAB Cc1nn(-c2ccccc2)c2c1N=C(/C=C/c1ccccc1)C[C@@H](c1ccc(-c3ccccc3)cc1)N2 16956619 YQQQDSBSGVKEMU-WBRZDWQSSA-N 480.615 8.191 0 40 JKAB COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)n2)cc1Br 17195426 AVSABLDECXVGQJ-QPJJXVBHSA-N 484.202 6.540 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(Nc4ccc(C)cc4)n3)cc2)cc1 17308122 CKZLEPOWDRWGIA-UHFFFAOYSA-N 489.601 5.780 0 40 JKAB COc1ccccc1[C@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)C1c2ccccc2Oc2ccccc21 20352916 AZCJHHSJTCPTHG-ACHDSSIZSA-N 469.581 5.828 0 40 JKAB biogenic CC[C@@H](NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 20488917 VJPZLFWKJRMGCA-HSZRJFAPSA-N 456.995 5.111 0 40 JKAB CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc(Br)c2)n2c(nc3ccccc32)N1 20969950 CXFJBYTUFOYTFQ-JOCHJYFZSA-N 477.337 5.866 0 40 JKAB O=c1[nH]c(CSc2ncnc3scc(-c4ccc(F)cc4)c23)nc2sc3c(c12)CCC3 21120439 IKXPNIABHPPZRC-UHFFFAOYSA-N 466.588 5.576 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)CC(C)C)cc1 22578933 LRJQCZPVMATGCU-UHFFFAOYSA-N 467.418 5.624 0 40 JKAB CCN1CCN([C@H](c2ccc(OC)cc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 22917892 XGJZTPYEAMPUGE-RUZDIDTESA-N 463.647 5.353 0 40 JKAB O=c1cc(CSc2ncnc3scc(-c4ccccc4)c23)nc2scc(-c3ccccc3)n12 25391201 HNCQNOMCFGSWCN-UHFFFAOYSA-N 484.631 6.387 0 40 JKAB Cc1cc(C(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)c(C)n1C[C@@H]1CCCO1 26112399 KHKYDJHYCVDBHU-VTHDOGFWSA-N 477.692 5.012 0 40 JKAB Cc1ccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Sc2ccc(Cl)cc2)cc1 28402982 GZJXFAOWRIOLQS-UHFFFAOYSA-N 496.032 7.273 0 40 JKAB CC(C)c1ccccc1O[C@H](C)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 30755765 WVEDUHCOHBGKEZ-HXUWFJFHSA-N 458.602 6.766 0 40 JKAB CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 30850354 OSHZPXXTTCQGTH-FQEVSTJZSA-N 488.609 6.170 0 40 JKAB COc1c(Cl)cc(Cl)cc1C1N(Cc2ccccc2)CCCCN1Cc1ccccc1 32109890 OTXOAHALYHCNIO-UHFFFAOYSA-N 455.429 6.799 0 40 JKAB CCN(CC)[P@]1(=Nc2ccccc2OC)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C 32693751 KMFAADVUJWTTQI-WPBABRETSA-N 451.555 6.270 0 40 JKAB Cn1c(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)nc2ccccc2c1=O 32946342 WKNJJVLUMNTWBJ-UHFFFAOYSA-N 468.003 5.469 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)Nc2ccccc2)c1 32984550 CKHNBAMIHVZYAP-UHFFFAOYSA-N 462.596 5.801 0 40 JKAB CCOC(=O)c1ccc2nc(-c3cccc(OC)c3)cc(OCC(=O)Nc3ccc(F)cc3)c2c1 32985725 NCMHNCJXWXIDIM-UHFFFAOYSA-N 474.488 5.244 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3cc(C)cc(C)c3)sc2c1 33000812 CDBUWTIXNLXDAU-UHFFFAOYSA-N 477.611 5.905 0 40 JKAB Cc1nnc(SCc2c(C(=O)NCCOc3cccc(Cl)c3)oc3ccccc23)s1 58161158 LIOMYOAFBQKVOV-UHFFFAOYSA-N 459.980 5.347 0 40 JKAB C[C@H](CC(=O)NCc1cn(-c2ccccc2)nc1-c1ccncc1)c1ccc(C(F)(F)F)cc1 60237955 ZLDCGZXXQMAURS-GOSISDBHSA-N 464.491 5.763 0 40 JKAB CCOc1ccccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)Nc1ccc(C)cn1 67294796 AELKQPJTQOIIDG-PNHLSOANSA-N 478.346 5.782 0 40 JKAB COc1ccc2cc([C@H](C)C(=O)N(CC(=O)Nc3cccc(C)c3C)C[C@H]3CCCO3)ccc2c1 72003840 AZSSQRLAPPPNCS-HFZDXXHNSA-N 474.601 5.215 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N[C@H](c4ccc(Cl)cc4)C3=C(O)C2)cc1OC 100426472 PXUJBQLAIXQWMM-XRHLQHRESA-N 460.961 6.986 0 40 JKAB COc1cc(C)cc(CCCC(=O)NC[C@H]2CC[C@H](c3ncc(Cl)cc3-c3ccncc3)CC2)c1 100492875 JNPVWHDOQTVNPX-PEPAQOBHSA-N 492.063 6.527 0 40 JKAB Cc1cc2c(cc1C)N[C@H](c1cc3c(cc1Br)OCO3)C1=C(O)CC(C)(C)CC1=N2 102498974 HBHCYSMVPQQGDU-HSZRJFAPSA-N 469.379 6.666 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(C)cc1 102985370 BGUIUABQNYMYKF-GOXGLGGOSA-N 478.636 8.125 0 40 JKAB COc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)c(F)c2)ccn1 222036629 ABSKJGYIWZMOAF-UIJXRGEYSA-N 461.533 6.177 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)c(Br)c1 222736153 TXQTVZNFLGLWGX-SFHVURJKSA-N 489.454 5.031 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 222756053 LLUVEAYOPPTDTG-JOCHJYFZSA-N 481.489 6.116 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 223015989 NJMPUNBTTDIKMV-HNNXBMFYSA-N 485.452 5.698 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 223210024 HTFRIVKHKVNUBU-MHZLTWQESA-N 493.047 5.584 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223280522 BQXBZOCLRVYVRH-MRXNPFEDSA-N 485.452 5.699 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 223305953 MUEANASTQBVXOE-SANMLTNESA-N 493.047 5.420 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 223314755 WBBJYXQHNNBCQX-SFHVURJKSA-N 465.421 5.323 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)c(C)c1 223461064 FLAXYDUIMGDULG-VAVYLYDRSA-N 486.656 5.545 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)s1 223576531 BLLJSKHIYZDGPA-HXUWFJFHSA-N 470.645 5.067 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 223657760 HVJWEBBVFHARPI-HSZRJFAPSA-N 461.071 5.854 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 223853116 AGWUEBPMIZCKRL-QFIPXVFZSA-N 479.448 5.713 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 223867625 DEJCEJVRYHXSAO-PKTZIBPZSA-N 480.515 5.774 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Cc1ccccc1Cl 223882928 GWTKXBWLEMSAOX-UHFFFAOYSA-N 487.065 5.208 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224022861 GVDNCHQLCLOOQU-LOSJGSFVSA-N 454.555 5.087 0 40 JKAB C[C@H](CNC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccccc1 224071595 UKVMWBTZNPLCHT-QGZVFWFLSA-N 491.440 5.493 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 224342919 LNIAXKNYBBTUJL-MRXNPFEDSA-N 485.452 5.555 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224349265 BFPKLYZPDCDBKM-HHHXNRCGSA-N 491.075 6.054 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 224439340 RHSVQFGVJQQKNO-IBGZPJMESA-N 473.853 5.682 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 224439722 GRBSDYXJRXNBCV-JOCHJYFZSA-N 481.489 5.787 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 224490345 ALZXECKXPCEBSD-XMMPIXPASA-N 475.460 6.019 0 40 JKAB CCOc1ccc(C(=O)NCc2ccccc2Cl)cc1COc1ccccc1C(C)(C)C 224507693 OBPJIWBQXYSFCH-UHFFFAOYSA-N 451.994 6.545 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224774173 PGYHGFQLQZPYRS-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224789920 LTHJKQALVBUZOQ-GDLZYMKVSA-N 468.641 5.545 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224932426 FRYIRWPTTHZGNR-LJQANCHMSA-N 489.081 5.448 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 224949530 DJXDIXRUEGIWOD-UHFFFAOYSA-N 498.048 5.549 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225013073 YTLNCNAJDKENMV-DLBZAZTESA-N 451.394 5.013 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)ccc1NC(=O)C(C)(C)C 225091445 PFOPRDZUBAVGCG-NHCUHLMSSA-N 466.632 5.313 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(C)cc1 225342993 KCLLTJNETWFWEA-HHHXNRCGSA-N 480.649 5.419 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225454958 DKTOACZZMPWLQE-INIZCTEOSA-N 453.435 5.169 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225488631 KKQNJKHXCFTOGJ-VGSWGCGISA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 225554162 OAUXQAYCCDPSGE-URXFXBBRSA-N 452.639 5.393 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c1 225608803 NDEYIBIHNSPPJF-RRPNLBNLSA-N 499.615 5.321 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)c1 225645365 REUGCMCWIHIIPQ-IZZNHLLZSA-N 473.646 5.308 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225722842 FFOQRLAXOBMRHZ-LHSJRXKWSA-N 487.830 6.051 0 40 JKAB O=c1sc2cc(S(=O)(=O)NCCSC3CCCCC3)ccc2n1Cc1ccc(Cl)cc1 225785814 NSDLWOWLJPMCPZ-UHFFFAOYSA-N 497.107 5.109 0 40 JKAB CC1CCN(c2cc(N3CCC(C)CC3)nc(NC(=S)NCc3ccccc3Cl)n2)CC1 225937260 ZLTPKPHDPODRPR-UHFFFAOYSA-N 473.090 5.089 0 40 JKAB Cc1ccc(-c2ccc(C(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1Cl 226363285 HWPRLKSZDMLORD-UHFFFAOYSA-N 452.362 8.005 0 40 JKAB CC[C@H](C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)CC1)c1ccccc1 257233076 GNQXKVFGVYRWBM-SANMLTNESA-N 497.079 5.924 0 40 JKAB O=C(O)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CCn1c(C2CCCCC2)nc2ccccc21 257239374 HOZJHYGRIWVOCU-UHFFFAOYSA-N 488.415 5.894 0 40 JKAB CC(C)c1ccccc1OCCNc1ncc(C(=O)O)c(CCCc2cn(C)c3ccccc23)n1 257263922 LSARYJIMRWMYSJ-UHFFFAOYSA-N 472.589 5.456 0 40 JKAB Cc1ccccc1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1 257321362 WBILFQGQXPCPSM-UHFFFAOYSA-N 469.025 5.352 0 40 JKAB CC[C@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260949581 XURPTARQYOBRPH-WZONZLPQSA-N 495.085 5.511 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1 408648686 YCOSUNKVXPHEFR-UHFFFAOYSA-N 496.947 5.432 0 40 JKAB CCc1cc(Br)ccc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(OC)cc1 408648693 YHANBUQNNKTMBN-UHFFFAOYSA-N 496.357 5.047 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4cc(C)ccc4C)C3)c2)c(C)c1 408649425 YDXDBFKFFAUDAB-QFIPXVFZSA-N 455.558 5.164 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1 408675324 HNQWFXWVOSUFTD-UHFFFAOYSA-N 483.348 5.259 0 40 JKAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 408693197 KJBRHIBTLULGCO-OAQYLSRUSA-N 488.993 5.254 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3ccc(Br)cc3)n2)cc1 408693797 DTMHFRZSKNGOMM-UHFFFAOYSA-N 477.362 5.656 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2ccc(Cl)cc2)cc1 408696732 BMKFDJDQLYJACK-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB CCn1cc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c(=O)c2cc(Cl)ccc21 408712991 FKBKFTVQRPNDQO-UHFFFAOYSA-N 453.325 6.373 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 408733450 XSHIUUKFKSWCNH-GSDPDGKRSA-N 485.539 5.670 0 40 JKAB Cc1ccc(C(=O)CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)cc1 408749855 JPJMVDDBQDARIT-QZTJIDSGSA-N 450.585 5.259 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)S1 408802173 YIERSRIGFDGBCF-UHFFFAOYSA-N 476.984 6.554 0 40 JKAB O=c1/c(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)sc2nc3ccccc3n12 408901732 BHQOVWZLFHTTPV-JAIQZWGSSA-N 471.340 5.482 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(CSCc2ccccc2)cc1 408906585 HXYUNBLBHOGKAP-UHFFFAOYSA-N 488.634 6.173 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(Cl)cc3)cc2)c1 408921346 GQNBDZDPCRETHB-INIZCTEOSA-N 461.008 5.569 0 40 JKAB COc1ccc(/C=C2\N=C(c3sc4cc(Cl)cc(Cl)c4c3Cl)OC2=O)cc1OC 408971066 HBVDCOKEQYNWOP-XGICHPGQSA-N 468.745 6.223 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 408974057 WOZWGULBSUVGMV-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCOC(=O)COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)cc1OCC 408987969 GNMLXBUMFYTWLZ-UHFFFAOYSA-N 456.564 5.064 0 40 JKAB CCc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 409026277 KTUBPQPHZBUCKV-UHFFFAOYSA-N 462.493 5.102 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccccc1F 409094206 BWVNZSRWYKTHBG-BKUYFWCQSA-N 455.963 6.867 0 40 JKAB CCc1ccc(C2=NN(C(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)[C@@](O)(C(F)(F)F)C2)cc1 409098308 KWZZMFBQBCAOBZ-ODXCJYRJSA-N 475.294 5.211 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409111363 AAXWYKFZHCXLMW-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3c(CC)cccc23)C1=O 409122824 BQXYWIFMNIJAPW-UUYOSTAYSA-N 487.452 7.395 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccc(Cl)cc1Cl 409182206 JIMPJGMUEIGENK-UHFFFAOYSA-N 469.286 6.583 0 40 JKAB Cc1nc(S/C(=C\c2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)O)n[nH]1 409192026 SPWUOHDFHNWTCT-GRSHGNNSSA-N 469.364 5.096 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O 409199926 FTHUSALUGDOXKK-SLDJAQPHSA-N 459.951 5.297 0 40 JKAB CCc1c(C(=O)N2CCN(C)CCCN(C(=O)CC(C)C)c3ccccc3C2)[nH]c2ccc(C)cc12 643554050 JRJFEYNWKYKKEN-UHFFFAOYSA-N 488.676 5.396 0 40 JKAB O=C(c1cccnc1)N1CCCCCCCNCc2cc(-c3cnc4ccccc4c3)ccc21 643574377 SZKPUFFAFHRFBG-UHFFFAOYSA-N 450.586 5.997 0 40 JKAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCC(C)(C)c3cccc(F)c3)ccc21 643577077 DAOCVDOACGKAOC-UHFFFAOYSA-N 495.683 6.061 0 40 JKAB CCCN1CCCCCCCN(C(=O)CC2CC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582773 AACFVIDCQLUUOR-RSXGOPAZSA-N 454.655 5.822 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 875430 SQUAMXKCNFGCBE-UHFFFAOYSA-N 472.614 5.338 0 40 JKAB COc1ccc(Cc2nnc(NC(=O)CC(c3ccccc3)c3ccccc3)s2)cc1OC 987635 PYKPSATUAMWEOC-UHFFFAOYSA-N 459.571 5.307 0 40 JKAB O=S(=O)(c1ccc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)cc1)N1CCCCC1 1031862 DFLYHBIUJJDDAC-UHFFFAOYSA-N 468.431 6.035 0 40 JKAB O=C1N=C(O)/C(=C/c2c(OCc3ccccc3F)ccc3ccccc23)C(=O)N1c1ccc(O)cc1 1178574 VKUPHZGGTYKYQZ-HAHDFKILSA-N 482.467 5.770 0 40 JKAB O[C@@H](c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCCN1 1568015 QFSFJKOAOYSRNK-REWPJTCUSA-N 480.452 6.629 0 40 JKAB CC(=O)c1sc2c(c1OC(=O)c1ccccc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 1644252 USYGJPYRCPTZKE-UHFFFAOYSA-N 498.585 5.994 0 40 JKAB O=C(O)[C@@]1(Nc2ccc(Br)cc2)C=C(c2ccccc2)[C@@](O)(c2ccccc2)C1 1675876 PFXBHAMNGFNJBY-RPWUZVMVSA-N 450.332 5.060 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc2c1C 2107861 ZCLULMKLHSYXEH-QFIPXVFZSA-N 495.959 5.171 0 40 JKAB biogenic CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)C[C@](C)(CC)OC3 2182999 ATWACYLXDBJWRM-VWLOTQADSA-N 486.659 5.514 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2ccccc2)cc1 2241017 AFRKTJPURSMBAV-DEOSSOPVSA-N 459.929 5.551 0 40 JKAB Cc1nc2sc3c(SCC(=O)N(C)c4ccccc4)ncnc3c2c2c1COC(C)(C)C2 2249852 UCLRUHISIXOKJM-UHFFFAOYSA-N 464.616 5.154 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2ccc(C)cc2)cc1 2253380 HQHKAFYHEFCHLA-JWQCQUIFSA-N 468.582 5.499 0 40 JKAB Cc1nn(-c2ccccc2)c(NC(=O)c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1=O 2338123 DJURTSVBBSOOPM-UHFFFAOYSA-N 450.325 5.767 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 2377491 MFOWZMIWOQXXNI-NRFANRHFSA-N 461.543 5.054 0 40 JKAB CCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cc(OC)c(OC)c(OC)c1 2382310 XZZITRNKAUEREN-SFRLIIPVSA-N 484.533 5.529 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)n1 2413413 LLXVLMNVHVLTRS-QGZVFWFLSA-N 487.762 5.724 0 40 JKAB Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Br)cc2)s1 2414451 NUQBJWBCGUAJJB-MRXNPFEDSA-N 488.750 5.119 0 40 JKAB O=S(=O)(c1ccc(Br)cc1)N1CCN=C1SCc1ccc(Cl)c(Cl)c1 2711715 JTDUGOQZLUBDCU-UHFFFAOYSA-N 480.236 5.050 0 40 JKAB O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 2721718 DOYMYVJAHNEBCK-UHFFFAOYSA-N 486.521 5.183 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 3167497 TYOWIFIWVGSPGX-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(N4CCCCC4)cc3)c3ccccc3n2)cc1 3247966 OXSMJVKSQFNSRL-UHFFFAOYSA-N 495.579 5.696 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 3253169 RBCHNYVBDRPYHQ-GOSISDBHSA-N 478.017 5.269 0 40 JKAB CCN(C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)c1ccccc1 3275236 JKASBIUAUCCFLF-UHFFFAOYSA-N 450.947 5.827 0 40 JKAB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1OCc1ccccc1 3284605 QTKXIANACUBXPG-NRFANRHFSA-N 497.547 6.251 0 40 JKAB COc1ccc(CSc2nnc(SCC(=O)Nc3ccc(C)cc3Br)s2)cc1 3343958 AQOTUNFUNVXQOO-UHFFFAOYSA-N 496.477 5.641 0 40 JKAB Cc1csc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)n1 3402709 JQQPSQIIAXOZSR-UHFFFAOYSA-N 463.584 5.099 0 40 JKAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)Nc1ccc2c(c1)CCC2 3406050 QSVUQABMBUERHD-UHFFFAOYSA-N 474.561 5.205 0 40 JKAB Cc1cc(C)c(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c(C)c1 3437958 NCTSHRCCSGMHQC-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc(-n2cccc2)cc1 4123158 UAKZREAHRQLFAZ-MUUNZHRXSA-N 470.956 5.181 0 40 JKAB CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 4426985 MLFJLIKFPYFOMO-RUZDIDTESA-N 476.989 5.825 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H](CO)[C@@H]([C@@]3(C)CC[C@H](OC(C)(C)C)C[C@]3(C)O)CC[C@]12C 8386981 AKVZSVSINCDHPZ-JMCRNDARSA-N 478.802 7.625 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccncc2)n2nc(SCc3ccccc3Cl)nc2N1 8591439 BLKCDPKQPAVWKD-QFIPXVFZSA-N 489.004 5.546 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccc(OC)cc3)[nH]2)cc1 8594716 NQBZBGASHLJNGA-UHFFFAOYSA-N 489.553 5.220 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1CCC[C@H](c2nc3ccccc3s2)C1 8724495 XSZIGYIBWZNHSH-KRWDZBQOSA-N 481.647 5.026 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)cc1Cl 8831897 QEAURDHLOWUYRQ-UHFFFAOYSA-N 461.732 7.106 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)c3)nc2c1 8835351 NTZHTVAOTMIFEU-UHFFFAOYSA-N 491.616 6.757 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(CCc4cccs4)c3C)o2)cc1OC 8897829 PRWVOHAZMGGWLY-UHFFFAOYSA-N 483.615 5.451 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc1Br 8902931 SSUAVEAAFPCPGP-UHFFFAOYSA-N 479.374 7.032 0 40 JKAB C[C@]12C(=O)N(c3cccc(OC(=O)Cc4ccccc4)c3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 9203381 IQGDEBPMDLCYPU-MTKNZQBHSA-N 499.566 5.621 0 40 JKAB CC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@H](c2cccc(Cl)c2)n2c(nc3ccccc32)N1 9288214 XITMMFRPYKMTPQ-SANMLTNESA-N 484.003 5.327 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@@H](c1ccc(C)cc1)N2 9292292 PUAUPSJXKVPORY-HPTWBWJOSA-N 483.547 5.532 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2ccccc2Cl)cc1 9309191 SGVVTEKKZFVNRJ-UHFFFAOYSA-N 470.932 5.905 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 9310095 UVXUOPYMMDHMMY-GBXCKJPGSA-N 499.792 6.362 0 40 JKAB C[C@H]1CCc2c(sc(Nc3nc4c(F)cccc4s3)c2-c2nc3ccccc3s2)C1 9381962 ZHDGQFKRKFQDGR-LBPRGKRZSA-N 451.617 7.642 0 40 JKAB Cc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)c(C)c1 9391823 VJCCVVAJFHTACM-UHFFFAOYSA-N 457.599 5.419 0 40 JKAB CCCCOc1ccc(C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1 9568889 MLWHMWYWAIGWPL-UHFFFAOYSA-N 454.983 5.263 0 40 JKAB CCOC(=O)Cc1csc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)n1 9584779 FCOHKWYWYNFKFQ-UHFFFAOYSA-N 457.964 5.431 0 40 JKAB Cc1ccccc1Nc1nc(N)nc(CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)n1 9634185 XGAAPBOKYVFQOY-UHFFFAOYSA-N 474.040 5.428 0 40 JKAB COc1ccc(OC)c(-c2c([C@@H]3c4ccccc4C(=O)N3Cc3ccco3)c3ccccc3n2C)c1 9668906 PQRHPMMDAVSUIG-LJAQVGFWSA-N 478.548 6.201 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9726020 XPMZPTXYWLMKNV-SFHVURJKSA-N 493.654 5.070 0 40 JKAB COc1ccc(NC(=O)CNc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc1 9908051 KPZWLDSXXGXELU-UHFFFAOYSA-N 469.549 5.035 0 40 JKAB CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 10693116 MYAMHTHTEXDGGW-UHFFFAOYSA-N 469.434 5.297 0 40 JKAB Cc1cc(OC(=O)[C@H](CSCc2ccccc2)NC(=O)OC(C)(C)C)c2c(C)cc(=O)oc2c1 11867391 RBDWPMHFKLPBHS-IBGZPJMESA-N 483.586 5.142 0 40 JKAB biogenic CC(=O)NCC(=O)N(c1ccccc1C)C1(C(=O)NC(c2ccccc2)c2ccccc2)CCCCC1 12285254 ARKXCDHCGNDWMM-UHFFFAOYSA-N 497.639 5.073 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC[C@@H]2CCCO2)cc1 12508528 DKUJHEBBFPVWBH-IBGZPJMESA-N 498.626 5.019 0 40 JKAB CSCC[C@H](NC(=O)CSc1cccc2cccc(Cl)c12)c1nc2ccccc2[nH]1 12529076 DSADOJUYPVCLPV-IBGZPJMESA-N 456.036 6.072 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)Nc3ccc(Cl)cc3)cc2c1 12708880 SEPFLACEDZNXDQ-UHFFFAOYSA-N 496.394 6.468 0 40 JKAB O=C(COc1ccc(Oc2ccccn2)cc1)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 12811068 QOHVKNVRPOKXSO-MUUNZHRXSA-N 487.483 5.743 0 40 JKAB Cc1c(NC(=O)CCSCc2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C 13015242 AJRFCSWQSPOJRZ-UHFFFAOYSA-N 450.391 5.053 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 13070688 QROCFIJIOMRCEA-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494643 CAMFPXJTPISHOR-MHZLTWQESA-N 496.590 5.164 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)[C@@H](c2nnnn2C2CCCC2)C(C)C)cc1 13498928 YBESMJQXDPSJHE-MUUNZHRXSA-N 498.675 5.954 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1 13499233 VGKFMQJHFJLPPT-HSZRJFAPSA-N 450.631 5.118 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4C(F)(F)F)n12)CC[C@@H](C)C3 13499685 FKPSIACIYLSXJP-LLVKDONJSA-N 491.564 5.522 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cn1Cc1ccccc1F)Nc1ccc(Cl)cc1 13568322 KMZBIXYIFYTFLJ-UHFFFAOYSA-N 451.954 6.122 0 40 JKAB O=C(Oc1ccc(Br)cc1C(=S)N1CCCCC1)c1ccc(Br)cc1 13590273 HKWYFHABGNYHSO-UHFFFAOYSA-N 483.225 5.592 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 13668364 LITSVEDGJGQTHR-JOCHJYFZSA-N 482.605 5.674 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 13678044 GEPUXXPKNVXWSO-UHFFFAOYSA-N 492.666 6.269 0 40 JKAB CCc1ccc(CN(C(=O)c2sc3cc(C)ccc3c2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 13750127 RQBSAHZAGIABAD-GOSISDBHSA-N 462.036 5.255 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(C(=O)O)cc1 14270134 OAVNMHQMLIDOJZ-SOFGYWHQSA-N 461.326 5.478 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)ccc3o2)cc1C 14274672 ZXZBERWNENZWPX-UHFFFAOYSA-N 485.996 7.045 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1cccc(Br)c1 14275419 LVOAZRALXVKPBZ-UHFFFAOYSA-N 485.794 5.773 0 40 JKAB O=C(COc1ccccc1F)N1N=C2/C(=C/c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 15906570 YHXRHIJYBLKGKK-XJUJFRCLSA-N 452.576 6.151 0 40 JKAB COc1ccc(C(=O)Oc2ccc([C@H]3N=C(O)c4c(sc5c4CCN(C(C)C)C5)N3)cc2)cc1 15947091 NVBIFOGZBGHMNA-QHCPKHFHSA-N 477.586 5.171 0 40 JKAB Cc1cc(C)c(NC(=O)Nc2ccc(Cl)cc2)c(C)c1NC(=O)Nc1ccc(Cl)cc1 16267685 UOMCXFQNBRAAKA-UHFFFAOYSA-N 457.361 7.207 0 40 JKAB COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 16780480 UPTNDPLGLDJKHI-UHFFFAOYSA-N 458.992 6.043 0 40 JKAB Cc1ccc(C)c(NC(=S)N[C@@H](NC(=O)/C=C\c2ccccc2)C(Cl)(Cl)Cl)c1 16790911 YKEPVTYEJGRNAL-RXQFDZFGSA-N 456.826 5.116 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCc2cccc(C(F)(F)F)c2)nn1 16837396 QGUGKHIIRDAUKG-UHFFFAOYSA-N 461.509 7.026 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)NCC34CC5CC(CC(C5)C3)C4)CC2)c2ccccc12 16912006 NRWMIJZAHJYDNQ-UHFFFAOYSA-N 460.618 5.033 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1Cl 19820676 FVTAJAYEILTCLF-RPWUZVMVSA-N 473.960 5.048 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(Cl)cc2)c(C)c1 20004915 MEQRJZPQJPRPRL-YKSBVNFPSA-N 485.049 5.032 0 40 JKAB Cc1cccc(N2CCN([C@@H](c3ccc(Cl)cc3)c3nnc(-c4cccc(F)c4)o3)CC2)c1C 20178564 ANZPBQZQWWXUFU-VWLOTQADSA-N 476.983 6.058 0 40 JKAB C[C@H]1CN(Cc2ccc(C(=O)Nc3ncc(Cc4ccccc4Cl)s3)cc2)C[C@H](C)O1 20219045 HFKAAUFNANBKDD-IRXDYDNUSA-N 456.011 5.249 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 20241955 DTHOBXYNXSJZTP-UHFFFAOYSA-N 460.470 7.333 0 40 JKAB Cc1cc2c(=O)n(-c3nn(Cc4ccc(Cl)cc4)cc3Br)c(=S)[nH]c2s1 20356943 ZUCNFNNSELKAPE-UHFFFAOYSA-N 467.801 5.079 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)ccc1Cl 20456823 OAFUDELVOCUGAM-UHFFFAOYSA-N 493.368 5.223 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)cc1 20457793 ZZMSRQXKCOXRMY-UHFFFAOYSA-N 472.404 5.778 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1cccc(Cl)c1Cl 20975403 XPJMZGRYMSQVSU-ZDUSSCGKSA-N 466.752 5.384 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431263 KENBPLWVJZZNDV-HHHXNRCGSA-N 494.657 5.493 0 40 JKAB COc1cccc(-c2nn(-c3nc(-c4ccccc4)cs3)c(-c3cccc(OC)c3)c2Cl)c1 22710014 WPUSASDZGLDHOO-UHFFFAOYSA-N 473.985 7.000 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccc(OC)cc4)cc3n2)cc1 22752817 MOAASOHUDYKBPM-UHFFFAOYSA-N 494.020 5.552 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2ccc(Cl)cc2)N2CCN(C)CC2)c1C 23292186 QAWJMVRCMNMDJT-HSZRJFAPSA-N 454.039 5.607 0 40 JKAB Cc1ccc(OCCCC(=O)N(CC(=O)Nc2ccccc2Br)Cc2ccco2)cc1 24751911 XFGMSTOTKFESPP-UHFFFAOYSA-N 485.378 5.177 0 40 JKAB Cc1nc2cc(C(=O)OCC(=O)NCc3ccc(Cl)cc3Cl)ccc2n1-c1ccccc1 25422260 XLTXFPDPBXUYEA-UHFFFAOYSA-N 468.340 5.114 0 40 JKAB Clc1ccc(-c2nc(CSc3nnc(CN4CCCC4)n3Cc3ccccc3)cs2)cc1 25572899 VNPLOXJNQZJVOH-UHFFFAOYSA-N 482.078 5.991 0 40 JKAB COCCCNC(=O)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 27017263 WXCJBKALWMQBFE-HKOYGPOVSA-N 464.949 5.056 0 40 JKAB Cc1ccc(C)c(CSc2nnc([C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)o2)c1 27407293 FWKVEPYSPIVFMT-JOCHJYFZSA-N 478.618 6.269 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cc1OC 27914361 XNPBHXHJGYVVTQ-UHFFFAOYSA-N 469.456 5.257 0 40 JKAB COc1cccc(-c2cc(C(=O)NC[C@H](c3ccc(C(C)C)cc3)N3CCCC3)c3ccccc3n2)c1 28403067 GURSRVNKCDGKNP-WJOKGBTCSA-N 493.651 6.601 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 30752167 LPXLQANHIONOOM-HSZRJFAPSA-N 479.042 5.040 0 40 JKAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)Nc1cc(C2CC2)nn1-c1ccccc1 32810190 XZXHYKINDGECAN-UHFFFAOYSA-N 477.520 5.541 0 40 JKAB Cc1nc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)sc1-c1nccn1C(F)F 32899771 JSOOIKXMFYKVDA-UHFFFAOYSA-N 457.510 5.165 0 40 JKAB COCCn1c(SCc2nc(-c3ccccc3)oc2C)nc2c(-c3ccccc3)cn(C)c2c1=O 33274002 HJSBRZXDSOWCFJ-UHFFFAOYSA-N 486.597 5.304 0 40 JKAB Fc1cccc(COc2ccc(Br)cc2C(=S)N2CCN(Cc3ccccc3)CC2)c1 33741014 KBSAWQMWBNYKED-UHFFFAOYSA-N 499.449 5.661 0 40 JKAB COc1cccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c1 35371942 AALSLWOLWIVFSP-UHFFFAOYSA-N 486.959 5.009 0 40 JKAB CC(=O)O[C@@H]1CC(=O)[C@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(Cl)c(C)c(C=O)c2O)[C@H]1C 38471420 ACSLMZYXJATICN-AOZFFLDGSA-N 462.970 5.100 0 40 JKAB CC[C@H](Oc1nc2ccccc2nc1-c1ccccc1NC(C)=O)C(=O)c1ccc(Cl)cc1 39411921 UXWZQHJEVYEFJG-QHCPKHFHSA-N 459.933 5.949 0 40 JKAB CCN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc2ccccc2c1 39986888 BBXJUEMYDYDFNT-UHFFFAOYSA-N 470.900 5.161 0 40 JKAB O=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1Sc1ccc(Br)cn1 40150408 SHQWADMXIDXSIE-UHFFFAOYSA-N 468.332 5.402 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)cc1 44903417 QRCCYWUXUBSYSF-HXUWFJFHSA-N 466.603 5.634 0 40 JKAB O=C(CC12CC3CC(C1)CC(CC(=O)N1CCc4ccccc4C1)(C3)C2)N1CCc2ccccc2C1 48368120 YTYYOWWTCNGWEC-UHFFFAOYSA-N 482.668 5.523 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(Oc2nc3ccccc3s2)CC1 49431007 XUIVDQUKRMSLQI-UHFFFAOYSA-N 453.951 5.597 0 40 JKAB O=C(c1ccccc1)[C@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 49925500 GYIOORMMYFZKSI-RACNZAJVSA-N 496.566 5.668 0 40 JKAB Cc1cccc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)ccc3o2)c1 57315735 YZYWLVDNVGAFKE-UHFFFAOYSA-N 465.347 6.362 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NCc1ccc(-c2ccc(Br)cc2)o1 57317048 XTHGEUJDMJCWAS-UHFFFAOYSA-N 479.168 5.719 0 40 JKAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1ccccc1NC12CC3CC(CC(C3)C1)C2 58152863 ATKBYRSYSUXWTO-DKODJIDWSA-N 458.606 5.243 0 40 JKAB CSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C(C)C)cc3)n2)cc1 67245167 WFMSWBQGRPOADR-UHFFFAOYSA-N 485.656 6.136 0 40 JKAB FC(F)(F)c1cccc(CNc2nc3c(-c4cccc(Cl)c4)nnn3c3ccccc23)c1 67261494 WPIYWSZTANMFTD-UHFFFAOYSA-N 453.855 6.229 0 40 JKAB CC(C)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1 67292246 VFFKIHZASMWHBB-VUFATCQFSA-N 469.379 5.460 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(C)c(C)c1 67690009 PAKDJGXDOAIEPC-UHFFFAOYSA-N 479.627 5.171 0 40 JKAB CC(C)(C)OC(=O)N(c1ccccc1)c1ccc([C@H]2CCCCN2C(=O)c2ccccc2)cn1 72215839 IBTTXNTYYVPSRR-XMMPIXPASA-N 457.574 6.522 0 40 JKAB CN(CCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C 95950106 JHMSFOFHTAYQLS-HSZRJFAPSA-N 482.577 5.016 0 40 JKAB C[C@@H](C(=O)Nc1ccc(I)cc1Cl)c1cccc(C(=O)c2ccccc2)c1 98073280 NTQMMFMIMFGYAE-CQSZACIVSA-N 489.740 5.918 0 40 JKAB Cc1cc(C)cc(N(CCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(Cl)cc2)c1 102228841 RCTQTHAXAKPLAU-UKDJSQQHSA-N 489.081 5.483 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C(C)C)cc1 102861350 DWIBFBWNCRXXRI-YUDQIZAISA-N 480.608 7.210 0 40 JKAB C[C@@H](NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)[C@H]1C[C@@H]2CC[C@@H]1C2 103124728 XGUCSWIMCGMIPP-WOCWXWTJSA-N 485.719 5.485 0 40 JKAB COc1ccc(/C=C2/S[C@H]3NC(c4ccc(OC)cc4)=C[C@@H](c4ccccc4)N3C2=O)cc1 104828404 AZXAFSRFEDFGJP-MGSVRRMCSA-N 456.567 5.289 0 40 JKAB Fc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN([C@@H]3CCCc4ccccc43)CC2)cc1 105972747 ZNNLMDBDJVWTJJ-VSGBNLITSA-N 467.588 6.239 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCc1ccccc1 106759542 KUHVKYLFNAEIOK-ULJHMMPZSA-N 461.539 5.390 0 40 JKAB O=C(COc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1Cl)Nc1ccccc1Cl 107682065 GVTSZOUVOYFYJR-UHFFFAOYSA-N 470.183 6.930 0 40 JKAB Cc1cccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccc(Cl)cc2)c1 107977771 MTYXTBXUZFQZMZ-UHFFFAOYSA-N 460.817 7.495 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 108252160 NXDAIQIZUNUSHM-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CSCc2cccc(Cl)c2)cc1 109072587 FCCHJAICFWWLEI-UHFFFAOYSA-N 475.035 5.630 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC([C@H]6C[C@@H](C)CN6C(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 118918074 SUEGNJCEKLWPFO-DNVNSNGASA-N 495.704 6.037 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(Cl)cc1 222474141 ZQCXFHJLERPRIF-CYFREDJKSA-N 475.029 5.230 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c(C)c1 222789533 FNHDCUSUZSQYAS-HHHXNRCGSA-N 490.619 5.234 0 40 JKAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222987263 GPJDQZBPTNBCQB-BTYIYWSLSA-N 483.461 5.294 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2C)cc1NC(C)=O 223045778 ZXYCFEPTPUZZBR-XMMPIXPASA-N 454.617 5.052 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)cc1Cl 223118720 ZJEOYQJEYKRZGK-RPWUZVMVSA-N 452.023 6.609 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1Cl 223361777 KMVBKGFRMMGPDC-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1F 223422556 NVFGDSJKPLNDJD-GJZUVCINSA-N 476.592 5.068 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 223474669 QHUPLBGHAPVOTA-LXFBAYGMSA-N 491.075 6.136 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 223754678 KLLSNBHFQABCLW-JIPXPUAJSA-N 495.038 5.967 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 223807670 SDNXIYSYZWUXIW-JOCHJYFZSA-N 465.034 5.436 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223925376 GJWACNQVWCUNSQ-GOSISDBHSA-N 477.432 5.465 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1c1ccc(N2CCOCC2)cc1 223942303 HPASSZGQJYJCBW-SXOMAYOGSA-N 487.673 5.402 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 223942651 HVEZOAWCOXAEJA-OAQYLSRUSA-N 469.384 5.235 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 224104619 RHRGIHARMDPBPW-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1c1ccccc1 224156901 WKPDDJCUINIJMM-PKTZIBPZSA-N 453.596 5.659 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccc(Cl)cc1 224163098 HDBATZSPEBOFTD-UHFFFAOYSA-N 475.997 7.331 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 224271293 VYPHVATVEUYYQH-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 224495278 UJCBEBYZNMXORN-RUZDIDTESA-N 499.438 5.539 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1ccccc1C(C)(C)C 224510759 CKZLVAXVFWKUOU-UHFFFAOYSA-N 472.412 7.521 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccccc1C(C)C 224566682 AMMUEWYQNZFRCO-UHFFFAOYSA-N 491.937 7.712 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc2ccccc2c1Br 224694269 NXHKFIIZOOHUSF-LJQANCHMSA-N 497.433 5.233 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)C 224790106 UQZSHPXNCQRTFO-HHHXNRCGSA-N 477.048 5.746 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224839403 GTXTXPIEQRJTKP-MHZLTWQESA-N 472.629 5.155 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1Cl 224884175 APFPIAOFTCRTOE-RPWUZVMVSA-N 496.419 6.840 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 225135990 KHMTUZVLMSPZTH-IRXDYDNUSA-N 467.462 5.559 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 225139006 YDGXKISTWVKFEU-QGZVFWFLSA-N 467.462 5.809 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 225161992 OKYFAFXMBRDNLM-QGZVFWFLSA-N 451.007 5.046 0 40 JKAB S=C(NCCSCc1ccc(Cl)cc1)Nc1ccc(CSc2ccccc2)cc1 225302635 HIACVIOFDGFBPF-UHFFFAOYSA-N 459.105 6.852 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 225332490 NJKWELGUVXOBJX-RBUKOAKNSA-N 479.448 5.793 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 225352494 MZSWSCIHXGGHBU-CLJLJLNGSA-N 498.608 5.535 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1 225358002 LWNAPPFGXDNWCD-UIOOFZCWSA-N 460.647 6.353 0 40 JKAB O=C(NCCSCc1c(F)cccc1Cl)C1CCN(Cc2ccc(Cl)cc2F)CC1 225578802 ZVNHFOLPXJCLKC-UHFFFAOYSA-N 473.416 5.533 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1C(C)C 225610065 JZKIHLQQHGKVDT-DQEYMECFSA-N 479.625 5.221 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 225694775 JPWCRSXXDRXAGL-QVKFZJNVSA-N 453.385 5.397 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)c1 225709685 XNJAWLNKLFUDMJ-LJQANCHMSA-N 491.495 5.180 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 225715766 KGZUOAAGFFKANF-UUOWRZLLSA-N 493.475 6.218 0 40 JKAB O=C(CC1(COc2ccc(F)cc2)CCN(C(=O)c2cccc(Cl)c2)CC1)N1CCCCC1 257243043 IFGZDEVSMSNVMB-UHFFFAOYSA-N 472.988 5.183 0 40 JKAB CC(C)Oc1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)c1 257243594 IHRJPGHFVXNAHB-OPXMRZJTSA-N 499.030 6.043 0 40 JKAB CCCc1ccc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)o1 257253937 KAYHDDKBBSEPJM-HHHXNRCGSA-N 489.056 5.104 0 40 JKAB O=C(c1ccnc(Cc2ccccc2)c1)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257267999 MJVFIDCBXBFTFD-QHCPKHFHSA-N 471.988 5.924 0 40 JKAB COc1ccc(CN(C(=O)COc2c(Cl)cccc2C(=O)O)[C@H](C)c2ccccc2)cc1OC 257314534 UXKLKNXFHYDRBJ-QGZVFWFLSA-N 483.948 5.224 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCN3CCCCC3)cc2)CC1 257330903 XQMVKMBRFWVKPE-UHFFFAOYSA-N 466.666 5.228 0 40 JKAB CNC(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)C2(c3cccc(F)c3)CCCC2)C1 257339484 ZBYKHUQOGLZZFF-QGZVFWFLSA-N 450.579 5.228 0 40 JKAB Cc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 260723309 XPZRFBZDIRPRML-LJQANCHMSA-N 472.102 6.006 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(Sc4ccc(Cl)cc4)cc3)N21 260778528 RPIHVOSPAHMHHA-LEOXJPRUSA-N 452.048 6.866 0 40 JKAB CCc1ccc(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccccc2)cc1 260928823 KYGZVIWDLPTYAL-JOCHJYFZSA-N 464.631 5.247 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(Cl)c2)c1 408551748 MHWRBLYVPDGOOZ-UHFFFAOYSA-N 472.994 5.527 0 40 JKAB CCCc1s/c(=N\C(=O)c2cccc3ccccc23)n(CC)c1-c1ccc(Br)cc1 408559709 BJJGJAQIBKOMNK-RFBIWTDZSA-N 479.443 6.846 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(CSc2ccc(Cl)cc2)cc1 408563456 MXYXKXMMKYQGEG-UHFFFAOYSA-N 479.045 6.901 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 408595758 NLVTWTRDBJOPID-UHFFFAOYSA-N 470.957 5.554 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408597908 WJCLPJLSZPKOQZ-HXUWFJFHSA-N 497.831 5.484 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Cl)c1OCc1ccc(Br)cc1 408604809 FHDZTSWRQHBTAR-UHFFFAOYSA-N 485.180 7.095 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C2)cc1Cl 408621499 LKQPBCACSUQXKE-CYBMUJFWSA-N 491.824 5.085 0 40 JKAB C[C@H](NC(=O)COC(=O)CCC(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1)c1ccccc1 408645044 JDJFMYNNYMQANU-SFHVURJKSA-N 497.016 5.631 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)c1 408673302 ZSAIFTLMVNDCSV-UHFFFAOYSA-N 488.540 5.199 0 40 JKAB Cc1ccc(NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(-c3ccccc3C)n2)c(C)c1 408726723 SZCRCGICZUYSSD-UHFFFAOYSA-N 457.577 7.384 0 40 JKAB COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1Br 408808661 MVRVGAKRNNJXEC-ZIRSXLEASA-N 486.455 6.512 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@@H]1Cc3ccccc3[C@H]21 409000922 NYONPUUOAQJZKU-BIYCFNCWSA-N 481.979 7.088 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1cccc2ccccc12 409032319 CNOOSEHZCJYBJH-ITYLOYPMSA-N 494.616 6.422 0 40 JKAB Cc1ccccc1NC(=O)CSc1n[nH]c([C@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)n1 409158357 RBFRUOCZDNERFX-LJQANCHMSA-N 492.432 5.278 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C1=O 409167190 HHRJWBWTOAIWRA-VXLYETTFSA-N 480.369 5.560 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409360228 MIGIKYUGGAIPQO-UHFFFAOYSA-N 481.474 6.077 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O)c1ccccc1 409379375 WNAKGEBUMZVNGD-FMQZQXMHSA-N 460.294 5.019 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2C)cc1C 409382582 UKNYJAQSIYXVTI-UHFFFAOYSA-N 498.648 6.255 0 40 JKAB COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCCN3[C@H](C)CCC[C@H]3C)CCCO2)cc1 585262490 FJMWHCMKAXFBAL-QLVXXPONSA-N 482.640 5.362 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](O1)c1ccc(CCC(=O)O)cc1O[C@@]2(C)CCCNC(=O)c1ccc(Cl)cc1 585266525 CEPJCNJMTHMVNI-QCACCYPYSA-N 486.008 5.575 0 40 JKAB COc1cccc(CN2CCCCCOc3ccccc3Oc3ncccc3C2)c1OCCN(C)C 643563716 OWPPLBTXEFAGTM-UHFFFAOYSA-N 491.632 5.388 0 40 JKAB COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)C4CCC4)CC3)C2)cc1 643570422 FKZJOQLOGVSJNN-UHFFFAOYSA-N 490.688 5.712 0 40 JKAB Cc1ncsc1C(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582207 WAXUKSTWBKXYDL-DEOSSOPVSA-N 469.610 5.710 0 40 JKAB CN1CCCCCCCN(C(=O)c2ccc3cc[nH]c3c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584051 JWNOMWFPFIMHTC-IAPPQJPRSA-N 487.644 6.036 0 40 JKAB Cc1ccc(-c2nnc(CN3C(=O)N(c4cc(Cl)ccc4C)S(=O)(=O)c4ccccc43)o2)cc1 1889263485 WAPIKKIFYDXTHM-UHFFFAOYSA-N 494.960 5.342 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(Br)cc2)cc1C 1100643 JGTMTCNOGVKPOC-JOCHJYFZSA-N 492.373 5.062 0 40 JKAB COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1 1221485 HLZYCCKPLPKSJF-UHFFFAOYSA-N 488.613 5.511 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1375542 KMFLAFGTWZWXEY-HSZRJFAPSA-N 458.610 5.040 0 40 JKAB COc1cccc(Cn2cnc3c(NS(=O)(=O)c4ccc(Cl)cc4Cl)c(C)c(C)cc32)c1 1391913 XIFYOYNGKSQHIM-UHFFFAOYSA-N 490.412 5.818 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c1C 1474840 IQWYCEVKWNTTKL-UHFFFAOYSA-N 494.418 5.439 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)C(c1ccccc1)c1ccccc1 2052192 QRFDIIJEPFFHCT-UHFFFAOYSA-N 463.562 6.140 0 40 JKAB COc1ccccc1OC(=O)c1ccc(-c2ccc(C(=O)Oc3ccccc3OC)cc2)cc1 2069587 YDKUDKFLRVXCKJ-UHFFFAOYSA-N 454.478 5.809 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CCC(C(=O)O)CC4)c(C)c3cc2c1-c1ccccc1 2117173 HRXCSEGXUYINJX-UHFFFAOYSA-N 473.525 5.079 0 40 JKAB biogenic O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1C1CCCCCCC1 2120046 LXPZHKHJDSLDNW-SVBPBHIXSA-N 469.629 5.550 0 40 JKAB biogenic COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1cccc(F)c1 2161870 FGILQJNLBTXJNI-QRVIBDJDSA-N 467.493 5.789 0 40 JKAB Cc1oc2cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)ccc2c(=O)c1-c1ccc(F)cc1 2322783 GABUSACHHMKYMN-JOCHJYFZSA-N 469.509 5.362 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)cc1 2328714 AQXMBDDDHCKABJ-UHFFFAOYSA-N 452.967 5.533 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc(Br)cc1 2376276 ZEZSOCLZGGBXSS-UHFFFAOYSA-N 475.393 5.141 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1c(-c2ccccc2)c2c3n(c(-c4ccc(F)cc4)cn13)CCCC2 2409877 MTYMZYQIXITRSO-UHFFFAOYSA-N 483.974 7.456 0 40 JKAB CCOc1ccc([C@H](c2cc(CC)sc2NC(=O)c2ccccc2)N2CCC(C)CC2)cc1 2551828 DBJJCXOZVOQQBB-AREMUKBSSA-N 462.659 6.783 0 40 JKAB Cc1ccc(C)c(Cn2c(=O)n(CCCCCC(=O)Nc3ccccc3)c(=O)c3sccc32)c1 2687317 GYRXNRKJOFRJMQ-UHFFFAOYSA-N 475.614 5.089 0 40 JKAB COc1cccc([C@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@@H]3c2cccc(C)c2)c1OC 2707358 BICWMTOZIPICNC-LOSJGSFVSA-N 452.514 5.164 0 40 JKAB CC(C)[C@H](C(=O)OCC(=O)C(C)(C)C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2727332 BBZMNOWWNFAISP-OAHLLOKOSA-N 483.175 5.079 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2c(Cl)cccc2Cl)sc2c1CC[C@H](CC)C2 2741535 JNCKGLJZVPPRCQ-NHAQELONSA-N 452.403 6.398 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccc(Cl)cc2)cc1Cl 3247979 VQUPQXZBMDNERS-IAGOWNOFSA-N 489.472 6.431 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC(c3ccccc3)c3ccccc3)c2)cc1 3291593 XRJGJVPPVOPEFZ-UHFFFAOYSA-N 486.593 5.040 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3CCCCCC3)nnc2-c2ccccc2Cl)cc1 3323913 HHZFBDPDXZMZKM-UHFFFAOYSA-N 471.026 5.481 0 40 JKAB CCOc1ccc(OCCSc2nnc(-c3cccc(C)c3)n2-c2ccc(OC)cc2)cc1 3328602 MEDKMTZQFXOYLY-UHFFFAOYSA-N 461.587 5.821 0 40 JKAB COc1cc(-c2cc(C(=O)OCC(=O)c3c(C)cc(C)cc3C)c3ccccc3n2)cc(OC)c1OC 3329071 GKOYEFDIAIDILX-UHFFFAOYSA-N 499.563 5.893 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCC(=O)N[C@@H](C)c3ccccc3)cc12 3330359 HAGJFKURUOSTMV-HNNXBMFYSA-N 467.978 5.142 0 40 JKAB COc1cc(-c2nnc(SCC(=O)Nc3c(C(C)C)cccc3C(C)C)o2)cc(OC)c1OC 3350070 DCSIKQZBCSQUOC-UHFFFAOYSA-N 485.606 5.740 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 3439338 VGMZTHWHGNKZKY-UHFFFAOYSA-N 464.974 5.933 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3Br)nc3ccccc3c2=O)c1C 3445131 XUSHOWDHKWYAIV-UHFFFAOYSA-N 494.414 5.496 0 40 JKAB COc1ccc2c(c1)O[C@]1(c3ccc(OC)cc3OCC(=O)O)CCCC[C@@H]1C21CCCCC1 3626611 FMMVRJFIUGGRRO-NAKRPHOHSA-N 466.574 5.847 0 40 JKAB O=C(Cc1ccccc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cc(Cl)ccc1Cl 3654265 QFJNQZDDGMNERF-UHFFFAOYSA-N 494.377 5.126 0 40 JKAB Oc1cccc(-c2csc(-n3nc(-c4ccc(Br)cc4)cc3C(F)(F)F)n2)c1 3766610 SSHFWCVIIBYCHL-UHFFFAOYSA-N 466.282 6.150 0 40 JKAB O=C(c1ccc(OCCN2CCCCC2)cc1)[C@@H]1c2ccc(O)cc2S[C@H]1c1ccc(O)cc1 3920908 IKZMTNSYXDOFJH-XCZPVHLTSA-N 475.610 5.776 0 40 JKAB in-vitro Cc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O 4105048 BJYURFGAYAOMRN-UHFFFAOYSA-N 458.823 5.720 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3c4[nH]c5c(C)cccc5c4[C@@H]4CC[C@H](C(C)(C)C)C[C@@H]4[C@H]3C2=O)cc1 5941051 NDBYGEVBXBDENB-OTIIAGLZSA-N 470.613 6.318 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2Cl)c(OCC)cc1NC(=O)c1ccc(C(C)(C)C)cc1 6600300 YCYLOQVVCKLNDI-UHFFFAOYSA-N 495.019 6.940 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H](C[C@H]4c4ccccc4)[C@H]3C2=O)c1 8383338 RBGSEQTVCUGZGY-ZIVGMFRUSA-N 470.956 5.522 0 40 JKAB COc1ccc(C(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@H]3[C@@H]2c2ccc(Cl)cc2)cc1 8444210 QFMUQNCPIUHLDZ-BLTSBOQESA-N 491.418 7.439 0 40 JKAB CC[C@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 8444614 NFICASCWFLKFEJ-FDQGKXFDSA-N 475.342 6.255 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810574 YHLMLDFWCFYNIG-UHFFFAOYSA-N 467.349 5.206 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1F)c1ccc(F)cc1 8810916 KFQCFDVBMPIPRB-UHFFFAOYSA-N 496.560 6.169 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1ccc(OCC(C)C)cc1 8832231 QEERLBBNBSWCMQ-UHFFFAOYSA-N 450.542 6.169 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1cc2ccccc2o1 8835468 XQWNOKFBMXRVIM-UHFFFAOYSA-N 489.556 7.035 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)cc1OCCC 8867898 KFRBGTUGZIBTBE-INIZCTEOSA-N 473.957 5.682 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc(OCc3ccc(Cl)cc3Cl)cc(O)c2C(=O)O1 8918343 DYWRIWPWRBGTRL-SEJWUHKESA-N 477.384 6.760 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@]32CCOC(C)(C)C2)c(OC)c1 8964558 KJIFKNUOHPRAEM-GBXCKJPGSA-N 487.394 5.295 0 40 JKAB biogenic COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1 8988581 AUZXMZVVBBKVFY-UHFFFAOYSA-N 480.490 5.036 0 40 JKAB Cc1oc2cc(OCC(=O)N[C@H](C)CCc3ccco3)ccc2c(=O)c1-c1ccc(Cl)cc1 9054152 RBNJDLRBESKUSG-MRXNPFEDSA-N 465.933 5.531 0 40 JKAB COc1ccc(-c2nc3c(c(SCc4cccc(C)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116369 ZGWSSCCRVSRYMY-UHFFFAOYSA-N 471.582 5.645 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 9156470 JJVHTRNSGTXBED-QGZVFWFLSA-N 471.648 5.083 0 40 JKAB COc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cccc(C)c3C)cc2)cc1 9202102 YCIFTLPJZMCUKI-UHFFFAOYSA-N 461.514 5.249 0 40 JKAB CCOc1cc2c(cc1OCC)[C@H](c1ccc(Br)cc1)N(c1ccc(OC)cc1)C(=O)C2 9215630 DJXMYTVZKXCYTK-SANMLTNESA-N 496.401 5.934 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O 9250410 SQVZAVMUAMNIAQ-UHFFFAOYSA-N 454.979 5.586 0 40 JKAB Cc1ccc(Cn2c(SCc3cc(=O)n4c(n3)sc3ccccc34)nc3ccccc3c2=O)cc1 9317215 FWRNPKNURUMKIK-UHFFFAOYSA-N 496.617 5.268 0 40 JKAB COc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C3C(O)=Nc4ccccc4N32)cc(OC)c1OC 9375549 GDQJVIDAYXMJJQ-XMMPIXPASA-N 495.539 5.448 0 40 JKAB CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCCC(C)C)c(OCC)c1 9409241 ZRLKPKLOBXSLGT-AREMUKBSSA-N 463.578 5.561 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@H](C)Sc3nnc([C@@H]4COc5ccccc5O4)o3)n2)cc1 9448767 DTVOBGLEOCLLCH-XOBRGWDASA-N 494.598 5.387 0 40 JKAB CCCSc1nc(SCc2c(Cl)cccc2Cl)c2c3c(sc2n1)CO[C@@](C)(CC)C3 9463885 TZWZVNQHRBYLPD-QFIPXVFZSA-N 499.554 8.034 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(NC[C@@H]3CCCO3)s2)c2ccccc2)c1 9530755 VCIJIZIJQHQAMA-AZUAARDMSA-N 454.621 5.218 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)c1c(ncn3nc(-c4ccc(F)cc4)nc13)O2 9583776 CQDOKOCXKGTEKD-QHCPKHFHSA-N 474.499 5.710 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2F)s1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9664259 OGIWJVSIASAPRT-HNNXBMFYSA-N 491.013 5.114 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(-c4ccncc4)n3C3CC3)c2C)cc1 9711835 OYZLRZACJCNRLE-UHFFFAOYSA-N 487.629 5.320 0 40 JKAB COc1cc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)ccc1OC(F)F 9730214 KNXVGZIZIBFFKJ-KGENOOAVSA-N 456.470 5.145 0 40 JKAB O=C(c1cccc(Cl)c1)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1 9907537 PHKHFQYZKJSQSS-UHFFFAOYSA-N 453.880 5.122 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@@H](C)C(=O)Nc3ccc(C)cc3C)n2)cc1 9908097 ZXHIZMXMSKEADM-NRFANRHFSA-N 481.604 6.032 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10336167 AMXFLPMNWFXKDM-UHFFFAOYSA-N 493.412 5.529 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N(Cc1ccccc1)Cc1ccccc1 10365383 IZPQRYYGHDKTRK-UHFFFAOYSA-N 470.594 5.638 0 40 JKAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NC12CC3CC(CC(C3)C1)C2 11120853 PCPNZGCULYTNNX-UHFFFAOYSA-N 464.631 5.071 0 40 JKAB COCCn1c(SCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)nc2ccccc21 11490451 PSPKIVJOYHITDN-JOCHJYFZSA-N 469.657 5.072 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3o2)cc1 12140118 YDUGNQJWWAGMLH-UHFFFAOYSA-N 489.597 5.700 0 40 JKAB CCCCc1cc(=O)oc2cc(C)c3c(c12)O[C@@H](c1ccc(OC)c(OC)c1OC)CC3=O 12296618 RLLRBTGQYHYMIO-LJQANCHMSA-N 452.503 5.176 0 40 JKAB biogenic Cc1ccc(C)c(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1 12485192 MVBLYEOXPKRCGN-VWLOTQADSA-N 475.658 6.214 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(CN4CC=C(c5ccccc5)CC4)[nH]c(=O)c3c2C)c(C)c1 12941544 DKZCDACKNGZFHS-UHFFFAOYSA-N 484.625 5.451 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3c(s2)CCCC3)cc1OC 13037823 NWRXOPSZSSKKOI-UHFFFAOYSA-N 460.559 5.144 0 40 JKAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c(C)n1CCc1ccc(Cl)cc1 13073357 WCCYHQZIQVDCCR-AREMUKBSSA-N 496.032 5.029 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494636 IWVBALSNIPPWSQ-SANMLTNESA-N 470.621 5.482 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 13500177 ARYSZQNGNFXGKE-RUZDIDTESA-N 478.641 5.314 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500979 MFBDYQOGKNYAML-SANMLTNESA-N 484.648 5.524 0 40 JKAB O=C(CCCC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1 13880352 MLHLAGRKZXLLRZ-UHFFFAOYSA-N 461.537 5.076 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)c1 14117106 RKGGJBBRQDPSKE-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2C)c1 14154619 KCHMYYRJKRJBSV-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2C)c(C)c1 14155841 LHTIEFBADNQWPH-UHFFFAOYSA-N 470.594 6.332 0 40 JKAB COCCCn1c(S[C@@H](C)C(=O)Nc2ccccc2OC(F)F)nnc1-c1ccccc1Cl 14248870 WKJWGKDHDMCMBI-AWEZNQCLSA-N 496.967 5.356 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)c(O)c2)cc1 14275050 FTGISCCXXXHXNF-UHFFFAOYSA-N 489.597 6.123 0 40 JKAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OCc2ccccc2)cc1 14291311 NQLBMCCPDMQIPM-UHFFFAOYSA-N 471.542 5.001 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=C3\C(=O)Nc4cc(Cl)ccc43)o2)cc1 14360359 FLHKNEAIAGUAFL-ZHZULCJRSA-N 456.951 5.123 0 40 JKAB COc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2sc3ccccc3c2Cl)cc1 15441305 MYMNINKNIRYYAI-JXMROGBWSA-N 490.053 7.617 0 40 JKAB Cc1cc(OCCCCn2c(CN(C)C(=O)c3ccco3)nc3ccccc32)ccc1Cl 15833708 RPFGKVPWNIZDIE-UHFFFAOYSA-N 451.954 5.723 0 40 JKAB COc1ccc2c(C)c(CC(=O)N3CC[C@]4(O)CCCC[C@H]4[C@@H]3c3ccc(Cl)cc3)c(=O)oc2c1 15954044 ZIVBOHTZHJHXDY-PAUTXSKSSA-N 496.003 5.201 0 40 JKAB biogenic CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccc(Cl)cc4)c3)nc2c1 16610995 JDOQEMOOCUELQO-INIZCTEOSA-N 494.016 6.554 0 40 JKAB CCOC(=O)[C@H](CC)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16757978 SQVXZWNBMSUIQQ-FQEVSTJZSA-N 496.430 6.284 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2cccc(C)c2)cc1 16788995 UZZNWVCEVRDVQP-UHFFFAOYSA-N 472.614 5.989 0 40 JKAB Nc1c(C(=O)Nc2ccccc2F)c2ccccc2n1C(=O)c1ccc(Br)cc1 16807296 NCLNJFCNALRFNX-UHFFFAOYSA-N 452.283 5.066 0 40 JKAB CCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(C)c3)n2)cc1 16846467 HGXARLWWVORIMP-UHFFFAOYSA-N 469.588 5.306 0 40 JKAB Clc1ccc([C@@H](NCc2ccco2)c2nnnn2C(c2ccccc2)c2ccccc2)cc1 16949778 ZDJADAXDCFYERX-XMMPIXPASA-N 455.949 5.436 0 40 JKAB C[C@H](C(=O)N1c2ccccc2[C@@](C)(c2ccccc2)CC1(C)C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 18286064 HYBFQIXAQRMZGS-UFMPZGBOSA-N 458.602 5.072 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)sc2c1CCC2 20275107 NMWVJSNWTVYNLO-UHFFFAOYSA-N 458.539 5.500 0 40 JKAB O=S(=O)(c1ccccc1)c1cnc2ccc(Cl)cc2c1N1CCN(c2ccccc2)CC1 20382036 FIOKEEGVUYUHAY-UHFFFAOYSA-N 463.990 5.048 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)Nc3c(C)cccc3C)cc2c1 20448270 JKPDXBKCDVYVHA-UHFFFAOYSA-N 494.638 5.913 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 20491360 RFKWSGVFUOSRTI-FTJBHMTQSA-N 496.636 5.790 0 40 JKAB CC1=NN(C(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)[C@@](O)(C(F)(F)F)C1 20569220 QOCUMXLNBUPCPF-QHCPKHFHSA-N 457.452 5.162 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1 20610321 INNYNLGGNNKFDJ-CQSZACIVSA-N 471.344 5.532 0 40 JKAB NC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(Cc1ccccc1)C2 23153784 VLXWCDTYJCHIDB-UHFFFAOYSA-N 467.594 5.325 0 40 JKAB CCc1ccc(OCc2nnc(SCc3nnc(-c4ccc(OC)cc4)o3)n2CC(C)C)cc1 23982945 LJIAMAPREJUXFL-UHFFFAOYSA-N 479.606 5.426 0 40 JKAB Cc1ccc(N2CCN(C[C@H](O)Cn3c4ccc(Cl)cc4c4cc(Cl)ccc43)CC2)cc1 28464374 DWGJRWQMICUWSN-QFIPXVFZSA-N 468.428 5.593 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(NC(C)=O)cc3)OC2=O)ccc1OCc1ccc(Cl)cc1 32099586 CTLVRMIEHCDWAW-LPYMAVHISA-N 476.916 5.231 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 32116586 AVALCYTZAYDBJK-UHFFFAOYSA-N 453.292 5.289 0 40 JKAB CC(C)(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N2CCOCC2)cc1 32622192 NLPYXEIFUFWLGB-HSZRJFAPSA-N 467.997 5.096 0 40 JKAB COc1ccccc1Nc1nc2sc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2s1 32928270 RKRPCQASPLDGHN-UHFFFAOYSA-N 480.615 5.081 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)NCc3ccc(C)cc3)c2c1 32985740 NPDCYXQTSUUXSO-UHFFFAOYSA-N 454.526 5.082 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4OC)sc3c2)cc1 33000713 NZUAOTIAIYSLNV-UHFFFAOYSA-N 479.583 5.297 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccccc4C)cc3s2)cc1 33018471 IGWSJXHBMHMQJY-UHFFFAOYSA-N 478.599 5.988 0 40 JKAB CCN(CC)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc(F)c3)nc2c1 33077906 UQLJVQMCWCCEAO-UHFFFAOYSA-N 479.552 5.438 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)c(C)c1 33264919 DILAUOSQGGRDAY-UHFFFAOYSA-N 484.625 5.458 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2Br)ccc1Cl 34718360 ATLHYMCCJWUAGM-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(N4CCCCC4)c(Cl)c3)o2)cc1C 34895250 KNARHMPBKKJHJU-UHFFFAOYSA-N 468.022 6.334 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2ccccc2CC)cc1 35104763 KLLPOQDRRBRCPW-DEOSSOPVSA-N 477.586 5.034 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSC1=NC2(CCN(C)CC2)N=C1c1ccc(C(C)(C)C)cc1 35397157 WNCWIHVQBUNZDN-UHFFFAOYSA-N 497.108 5.941 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Br)cc2)c(C)c1 35397186 VNTXZPZMJOYYAS-UHFFFAOYSA-N 499.478 5.061 0 40 JKAB CCOc1ccc(OCC(=O)Nc2cnc(C)n2-c2nc(-c3ccc(Cl)cc3)cs2)cc1 41124340 WRBVHXNIAIDDCG-UHFFFAOYSA-N 468.966 5.374 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1cccc(Cl)c1)N1CCCCC1 44087435 WNZIOLXNFBVFPF-UHFFFAOYSA-N 490.854 6.060 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c2ccccc2)cc1 44884930 GWWIPSPIZBNSNB-GDLZYMKVSA-N 498.648 5.789 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)o2)cc1C 51317329 DZLPWBWRCLMTAW-UHFFFAOYSA-N 465.493 5.128 0 40 JKAB COC(=O)CN(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 57531175 FJFFYICNSSRDOM-KDYSTLNUSA-N 470.613 6.144 0 40 JKAB O=C(CSc1nccn2nc(-c3cccs3)cc12)Nc1cc(C(F)(F)F)ccc1Cl 67290086 OPRMSUWEGFUKAJ-UHFFFAOYSA-N 468.913 5.861 0 40 JKAB c1ccc2c(c1)C1C3=C4C5c6ccccc6C(c6ccccc65)[C@H]4[C@@H]4CCCC[C@@H]4[C@H]3C2c2ccccc21 71782676 RRBWENYMZIHSCD-RAPSAEMMSA-N 488.674 8.917 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccc(N(CC(C)C)C(=O)OC(C)(C)C)nc2)cc1 72214597 UHEHKVDNQWWHBY-QHCPKHFHSA-N 487.666 5.703 0 40 JKAB O=C(COc1ncnc2ccccc12)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96464110 RTFYXBXOTANZNP-FQLDKAAJSA-N 454.486 5.018 0 40 JKAB Cc1ccc(S(=O)(=O)/N=c2\scc(-c3c(C)oc4ccccc34)n2-c2ccccc2)cc1 100894517 OANPURKHIBIUOC-QPLCGJKRSA-N 460.580 5.858 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 101104926 LDPWTLWMBAJVOW-JPMIEVGJSA-N 482.377 5.873 0 40 JKAB COc1ccc([C@H]2N[C@H](c3ccc(OC)cc3)[C@@H](c3ccccc3)C(=O)[C@H]2c2ccccc2)cc1 101163788 VSSKKPICNJFIMN-GOGZTAQTSA-N 463.577 6.226 0 40 JKAB C[C@]12C[C@@H](NC(=O)N1c1cccc(C(=O)Nc3ccc4c(c3)OCCO4)c1)c1cc(Cl)ccc1O2 101179732 GULNPGOJCLMOTO-IBVKSMDESA-N 491.931 5.133 0 40 JKAB COc1ccccc1NC(=O)CC1=C(C)/C(=C\c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 101466463 KOANBNHXEKADHU-ITSOREPYSA-N 461.558 5.928 0 40 JKAB O=C(CSc1ccc(Cl)cc1)N1c2ccccc2N=C2CCCC(O)=C2[C@@H]1c1ccco1 104232008 HUELHXWLTBBXJL-VWLOTQADSA-N 464.974 6.882 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1nc2ccccc2s1 107732926 HTBPJKXGOBQPMR-UHFFFAOYSA-N 481.647 5.649 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccccc1 216263522 OTMWMCIBFKSUAB-NDEPHWFRSA-N 484.621 5.481 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)(C)C)cc1 222478847 NEMRJYWKUVAVEQ-CJFMBICVSA-N 468.638 5.094 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222580141 PMNCLMQWMBFROU-SSEXGKCCSA-N 494.610 5.734 0 40 JKAB C[C@@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222845286 XAJVEXUYNSOMBK-IBGZPJMESA-N 473.444 5.960 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 223273453 RSPHBIASCVIAGA-AREMUKBSSA-N 495.088 5.907 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1C[C@@H]1CCCO1 223321022 RHLUQFSFCNBXJX-UCGXPXSYSA-N 454.599 5.177 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 223322283 HZHUUJQQWFJNLL-OAQYLSRUSA-N 464.631 5.193 0 40 JKAB O=C(NCc1ccncc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223363174 WUUFOXCRMHHUBE-MUUNZHRXSA-N 483.999 5.364 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)c2cccc(C)c2)cc1 223544717 ZCZAMAKJEKODEY-UHFFFAOYSA-N 485.609 5.123 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 223570337 JKFGHXMFFFFHNU-QFIPXVFZSA-N 479.448 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223572367 IQTFKRMVIKKGML-RXFWQSSRSA-N 497.466 6.091 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 223676145 JLQRDZMXQWJLAN-RUZDIDTESA-N 499.438 5.321 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1 223777363 KDWBKKGKXYUEML-JWQCQUIFSA-N 476.001 6.489 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223911821 ODGZSJALSZDASS-DQEYMECFSA-N 484.581 5.283 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc4c(c3)oc3ccccc34)ccc2C)cc1 224085368 VJYMJHWDWPGPKS-UHFFFAOYSA-N 470.550 6.256 0 40 JKAB Cc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1 224199051 PSAIYICGAYZFDX-DEOSSOPVSA-N 456.630 5.707 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1Br 224255934 LTKOLKCLMBVIGT-JOCHJYFZSA-N 489.454 5.203 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224344910 UMFSEVJPTPFBJC-QHCPKHFHSA-N 492.019 5.177 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)c1 224352559 UQTJSROIPKNJGB-LJQANCHMSA-N 495.516 6.033 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 224435021 BIAMAHSRCRSLBV-QFIPXVFZSA-N 481.851 6.056 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 224474265 FPRSGMPXECJBPF-FQEVSTJZSA-N 471.425 5.309 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(Cl)ccc2C)o1 224584404 NPXVGBBPNSDQHI-DQEYMECFSA-N 476.001 6.489 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccc2ccccc2c1 224642871 ZSMUUBLCSNYAKP-UHFFFAOYSA-N 489.571 7.862 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)c1 224815623 FHOGGPBPZUIUIK-FTJBHMTQSA-N 486.597 5.075 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 224836650 JNCHZQOJSSMBEI-QFIPXVFZSA-N 479.448 5.569 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224843199 LRDXWEDJCXKBFH-MUUNZHRXSA-N 472.604 5.376 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc(C(F)(F)F)cc1 224866029 LNYJUXBQBSEYEH-UHFFFAOYSA-N 476.520 5.142 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)ccc1Cl 224879670 DCOUITGMDGRXKH-ZEQRLZLVSA-N 495.435 6.370 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)c(C)c2)cc1Cl 224967974 PQGVRBDWTZAXJA-UIOOFZCWSA-N 489.044 6.328 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 225036049 LOBCJTITVPLXMA-VWLOTQADSA-N 452.664 5.485 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 225125891 DANSHSMPSQOKFD-GDLZYMKVSA-N 484.640 5.245 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225582552 IFDKMYXNXWCXSO-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 225604292 OUBDBMDPHNDBNK-KKSFZXQISA-N 495.845 5.203 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 225635582 REMIJEVFPJXTJN-NBGIEHNGSA-N 457.058 6.118 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 225640647 AOKBDGLJGWWBEG-MRXNPFEDSA-N 498.410 5.049 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)ccc1C 225653993 IWVHMVRQCHUUIO-LJAQVGFWSA-N 486.656 5.411 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2)o1 225674448 FCBVBVHKSLMHES-RRPNLBNLSA-N 498.608 5.352 0 40 JKAB C[C@@H](CC(C)(C)c1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225750204 UAEPLRYLSDJNJB-IBGZPJMESA-N 480.655 5.146 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1C(=O)OCC 225765514 VYYHOWBWVSXBBD-UHFFFAOYSA-N 457.998 6.536 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1 225923222 MMZICXWFOALEOU-HUUCEWRRSA-N 490.460 6.012 0 40 JKAB O=C(c1cc(-c2ccc(F)cc2)no1)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257213076 CGCBDFKZHYHDLV-NRFANRHFSA-N 451.885 5.690 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@H]2O[C@H]3c4cc(O)ccc4O[C@@](C)(CCc4ccccc4)[C@@H]3C[C@@H]2C1 257223392 DXDMDMOCMSVFCJ-YCRFMSTFSA-N 479.617 5.879 0 40 JKAB O=C(N1CCC[C@@H](c2nccnc2Oc2ccccc2)C1)C1(Cc2ccccc2)CCOCC1 257248705 JEVJHSZTQDNGDX-HSZRJFAPSA-N 457.574 5.014 0 40 JKAB O=C(CC1(COc2ccc(F)cc2)CCN(C(=O)c2ccccc2Cl)CC1)N1CCCCC1 257285766 PITGWKSOQFSNFG-UHFFFAOYSA-N 472.988 5.183 0 40 JKAB Cc1cc2cc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)ccc2o1 257333933 YDSCUEGEXQVMKN-FQEVSTJZSA-N 464.487 6.842 0 40 JKAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)n1 257339540 ZCDZYEWRGOLJCQ-UHFFFAOYSA-N 460.961 6.335 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2ccc(Cl)c(Cl)c2)cc1 408547612 JXKOAWXHZFIEIP-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB Cc1cccc(NC(=O)COc2ccc([C@H]3SCC(=O)N3c3ccc(Cl)cc3)cc2Cl)c1 408556146 HYGZEEURWRAUFM-XMMPIXPASA-N 487.408 6.098 0 40 JKAB Clc1ccc(COc2ccc(CNc3ccc(Br)c(Cl)c3)cc2)c(Cl)c1 408559568 WCLZOFIYPLQYSH-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1NC(=O)c1ccccc1 408561484 SXNSNAMTEUXKSL-UHFFFAOYSA-N 498.910 5.811 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccccc1C(F)(F)F)Nc1ccc(Oc2ccccc2)cc1 408654382 BKZRYVINXYSJCV-UHFFFAOYSA-N 486.446 5.398 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1 408694004 GXPJRFFKIAGZGK-UHFFFAOYSA-N 484.918 6.771 0 40 JKAB COc1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408703379 FNCVOCWQGPLBGV-XMMPIXPASA-N 452.963 5.375 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 408719941 HRLKUVSNHVOXQS-OREYSHIXSA-N 496.006 6.446 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)O)cc3s2)cc1C 408749410 GOYTXEZIULPSID-RTBURBONSA-N 497.642 5.473 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1Cl 408786324 PMIDQLBJFICZFI-OAIBDCNXSA-N 481.401 5.097 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)S2)cc1 408786735 VSOHJDZIESGPAV-ASZNLBCTSA-N 453.611 6.160 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(CSc2ccccc2)cc1 408906520 GMMBHKWRGQCDEX-UHFFFAOYSA-N 474.607 6.032 0 40 JKAB COC(=O)c1ccc(/C=C2\N=C(c3sc4c(Cl)c(OC)ccc4c3Cl)OC2=O)cc1 408971638 KPIHZTAIQPLJMP-LCYFTJDESA-N 462.310 5.348 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1OC 408974856 HPWSYWWFRGCMSM-UHFFFAOYSA-N 461.521 6.233 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 409019649 KBVQFSZUGLKAHW-JFENUBAZSA-N 480.811 6.516 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)Cc2ccccc2Cl)cc1 409063096 GUXDYXKRJOBHQX-UHFFFAOYSA-N 479.001 5.631 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc2ccccc2c1 409097916 HTQBBIRRRYIMQN-WGOQTCKBSA-N 496.538 6.050 0 40 JKAB CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C1=O 409104665 DISMILBTTNZSOW-UDWIEESQSA-N 455.377 5.817 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)cc2Br)cc1 409119184 RUEYBVUNIOAETA-CIAFOILYSA-N 497.776 6.087 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1cccc(F)c1 409135889 SSPXZCQSEFUKAB-UHFFFAOYSA-N 478.789 7.140 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)OC(c3ccccc3)c3ccccc3)cc2)cc1 409173447 NJQRTISBLBWEPJ-UHFFFAOYSA-N 463.577 7.183 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1OC 409177010 ALEXXBZNRSGEBJ-HMAPJEAMSA-N 468.575 5.166 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccc(-c2ccccc2)cc1 409181817 FSAFULZFXWVUGJ-UHFFFAOYSA-N 478.573 6.560 0 40 JKAB COc1cc(-c2nc3ccccc3s2)cc(Br)c1OCc1ccccc1Cl 409190419 MVLJMZAMFOHNHM-UHFFFAOYSA-N 460.780 6.967 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 409269400 ITFUIUWRXCBQKD-UHFFFAOYSA-N 463.386 5.390 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@H](c2c(Cl)cccc2Cl)N1c1ccccc1 409334386 XGJKSJGTNMDPSP-SANMLTNESA-N 459.376 7.359 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1 409360120 LBSHSVMVUQVFMH-UHFFFAOYSA-N 481.474 6.077 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1Cl 409376471 YIAFOLWEZIANPF-GLFIFPSUSA-N 485.005 5.139 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2ccccc2C)Cc2cc(-c3c(C)noc3C)ccc21 643563070 KKFYDAOVZFHBHY-UHFFFAOYSA-N 489.660 6.213 0 40 JKAB CC(C)Cc1cc(C(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)n(C)n1 643568734 FGCNTNPLHVZSHK-UHFFFAOYSA-N 486.704 6.622 0 40 JKAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)c2ccccc2Cl)Cc2ccccc21 643581276 IPOBEDWMDQWOIS-UHFFFAOYSA-N 491.035 5.026 0 40 JKAB CCN1CCCCCCN(C(=O)c2cccc(N(C)C)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581844 DCDWBQGFTSGUHC-IAPPQJPRSA-N 491.676 5.621 0 40 JKAB CCN1CCCCCCN(C(=O)C2CCCC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643582894 FHPDCJBLXVKHHA-SANMLTNESA-N 476.661 5.732 0 40 JKAB Fc1cc(C(F)(F)F)cc(F)c1Oc1cc(I)ccc1Br 1504250503 WYONHRGJHCWZRY-UHFFFAOYSA-N 478.980 6.143 0 40 JKAB C/C(=C\CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@]45OC[C@]3(C(=O)C[C@]12C)[C@@H]4CCC(=O)[C@@H]5C)C(=O)O 1565750584 MCUZNXISZNDGTB-IMLINJKSSA-N 470.650 5.610 0 40 JKAB Cc1cnc(Nc2cccc([C@H](CO)C3CCN(C(=O)c4cccc(Cl)c4F)CC3)n2)s1 2037834996 QCCWJEWOYVPGRW-QGZVFWFLSA-N 474.989 5.011 0 40 JKAB CC1(C)Oc2ccc(OCc3ccccc3)cc2[C@H]2O[C@@H](CCc3ccc(F)cc3)[C@@H](C(=O)O)C[C@@H]21 2037872805 WCXYBQNLLNAOOW-KJNQLLBQSA-N 490.571 6.356 0 40 JKAB C[C@H](c1ccccc1)N(C)P1O[C@H]2CC[C@H]3CCCC[C@@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1 2356096462 XSMQWBRTPGYQTF-NQABBZIISA-N 469.650 8.123 0 40 JKAB CC(=O)Nc1ccc(-c2nc3cc4nc(-c5ccc(NC(C)=O)cc5)sc4cc3s2)cc1 838088 JNPVGHRHYIXNLU-UHFFFAOYSA-N 458.568 6.157 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cccc(I)c3)c3ccccc3n2)cc1 853562 QXAMRLRTMRGGOR-UHFFFAOYSA-N 480.305 5.767 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)c(Cl)c3N2)cc1 866991 SZXIHEGLGONMBN-HZPDHXFCSA-N 466.847 5.163 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2cccc(C)c2C)c1C 871306 GLELOCPOTPZUHJ-UHFFFAOYSA-N 470.978 5.547 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)Nc2cc(C)ccc2C)c1C 871340 UIUJWVWLPASTEH-UHFFFAOYSA-N 466.559 5.038 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c12 875147 ZLLKPNSBAXVLQV-IBGZPJMESA-N 485.609 5.203 0 40 JKAB Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 900164 DPOGLVXWKDJCOP-UHFFFAOYSA-N 480.593 6.004 0 40 JKAB CCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OC)c(C(C)(C)C)oc3c3ccccc23)cc1 940632 FZVMUNVAHOVLSA-UHFFFAOYSA-N 465.571 6.033 0 40 JKAB COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccc(C)cc2)C(=O)Cc2cccs2)cc1 1331689 LJYKQZWGMVCOBQ-LJAQVGFWSA-N 498.648 5.694 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2n1CC(=O)N1[C@@H](C)CCC[C@@H]1C 1340467 GLEMKFRBIQEGSR-PMACEKPBSA-N 492.689 5.681 0 40 JKAB COc1ccc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CC[C@@H](C)C4)c(OC)c1 1375668 IPTNBSNXTFCWKD-CQSZACIVSA-N 471.648 5.688 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccc(Br)c1 1839145 URJHZPSOOGCZRQ-UHFFFAOYSA-N 472.330 5.195 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4c(C)c(OCC(=O)OCc5ccccc5)ccc34)c(=O)oc12 2130585 JKHPYMKBRZLSPL-UHFFFAOYSA-N 498.487 5.006 0 40 JKAB biogenic COc1cccc([C@@H]2Nc3ccc(C)cc3[C@H](OC(C)=O)C2(C)C)c1OCc1ccccc1F 2138591 IOPUZSYEEGJICE-SVBPBHIXSA-N 463.549 6.519 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 2144620 IYTQDCNOJMFKGX-UHFFFAOYSA-N 477.029 7.682 0 40 JKAB O=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1ccc(-c2ccccc2F)o1 2212996 SALUTQUFFGRDTJ-UHFFFAOYSA-N 455.255 5.253 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1 2214958 CGIYAZSZXQQYGK-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB CCCCCOC(=O)CSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 2224260 PMENAFPBTDRPOM-UHFFFAOYSA-N 487.691 6.115 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)c(F)c2)cc1OC 2224362 NNUIZEJUBGXWEP-RPBOFIJWSA-N 490.922 5.301 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 2296343 VCYUQBBWVZLXJB-VJNGENPBSA-N 475.588 6.101 0 40 JKAB CC1=CC(C)(C)N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(OC(=O)c3ccco3)cc21 2297540 WBZOCJLKVAFGBB-UHFFFAOYSA-N 471.340 7.040 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2cccc(Cl)c2)cc1 2332418 ABXUZFCGOIRIOE-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB Cc1ccc([C@H](Nc2ccccc2)[P@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1 2397095 QTMGXRAMRGJSDR-LHXZUMEBSA-N 462.574 7.125 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(Br)c2)N1c1nccs1 2424045 TWJJTJGGADKYHY-INIZCTEOSA-N 473.735 5.415 0 40 JKAB COc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccc(OC)cc2)cc1 2443607 UPMZUGZDRDVWJY-UHFFFAOYSA-N 495.988 5.492 0 40 JKAB COc1ccc([C@H]2[C@@H](C(=O)NCCC(C)C)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1 2512895 OVYBOXDTZGAZRX-SVBPBHIXSA-N 472.585 5.351 0 40 JKAB CCOc1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@@H](C)C3)cc(OCC)c1OCC 2742399 YZUUSDHUBWCMMZ-MRXNPFEDSA-N 489.634 5.887 0 40 JKAB CCOC(=O)c1c(NC(=O)c2csc3c2CCCC3)sc(C)c1-c1ccc(CC(C)C)cc1 2768262 ICIWLFLXSHVQSK-UHFFFAOYSA-N 481.683 7.291 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1)c1cc(Cl)ccc1Cl 3026852 JBXGHZVGVZYIAR-UHFFFAOYSA-N 452.124 7.361 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)s1 3178984 KMBRBINVVAGYEA-UHFFFAOYSA-N 490.381 6.050 0 40 JKAB C[C@H](NC(=O)COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12)c1ccccc1 3224896 ARGJZPQDMBAGTG-QFIPXVFZSA-N 486.571 6.603 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)Nc1cccc(C(F)(F)F)c1 3270105 CADSGIXBNBIMEU-UHFFFAOYSA-N 496.457 6.559 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)O[C@@H](C)C(=O)Nc1ncc(Cl)cc1Cl 3298265 YCTJDGYMQYDVNZ-VFNNOXKTSA-N 493.778 5.179 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3nc4ccccc4c(=O)[nH]3)cc2)cc1 3298725 AVUHQXJQCMUIMH-UHFFFAOYSA-N 473.598 6.134 0 40 JKAB O=C(COc1ccccc1-c1ccccc1)N(CCc1ccccc1)c1nc2ccccc2s1 3331051 NRPDXRLYPCVYMJ-UHFFFAOYSA-N 464.590 6.618 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1 3370318 BXRGZBGZUVZNMZ-UHFFFAOYSA-N 464.930 5.615 0 40 JKAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc2c1=O 3443793 BCMSYIYEOTUMIR-IBGZPJMESA-N 457.599 5.839 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1cccs1 4122010 LHNDORSGFZPPCZ-UHFFFAOYSA-N 453.436 5.023 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccccc1Cl 4122072 YUGNPWAOFFPDFU-UHFFFAOYSA-N 481.852 5.614 0 40 JKAB CCOC(=O)Nc1cc(N[C@@H](C)CCCN(CC)CC)c2ncc(-c3ccccc3)nc2n1 5049588 XORMPBDFXLHWRL-SFHVURJKSA-N 450.587 5.183 0 40 JKAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCCC4(CCCCC4)C3)cc2c1 6409357 MNYVSLBFCYWYFP-AREMUKBSSA-N 482.632 5.007 0 40 JKAB CCCc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2c(=O)n1Cc1ccccc1Cl 6510996 UWZSYMBIQHUMDU-UHFFFAOYSA-N 481.383 6.348 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1 8384168 ODBJCALSMGIAQW-AREMUKBSSA-N 494.934 6.838 0 40 JKAB CCC(C)(C)[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(C)cc4C)c4ccccc43)c2C1 8438957 FTLAVNCKAJUACL-FQEVSTJZSA-N 475.654 7.545 0 40 JKAB Nc1c(C(=O)Nc2ccccc2C(F)(F)F)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 8451204 VRMSFHUHNIZWIW-UHFFFAOYSA-N 489.522 7.484 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccccc3C)CC2=O)c(C)c1 8755626 INKNXWYDMQZXKI-XMMPIXPASA-N 467.613 6.341 0 40 JKAB O=C(Nc1cccnc1)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8777076 XDRCRBJJSYRGKU-GOSISDBHSA-N 458.949 5.099 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(C)cc2C)CC1=O 8871328 ZHZMQALNYJCZKK-QHCPKHFHSA-N 483.612 6.041 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 8900136 CTMVZDGOKMWUMS-UHFFFAOYSA-N 495.406 7.867 0 40 JKAB CN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2Cl)CC1 8902290 PYZMDNVXQAPPTM-QPJJXVBHSA-N 490.818 6.311 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)c1 8902870 NOMXTKRFFOAQHN-UHFFFAOYSA-N 494.598 5.447 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(F)c(Cl)c5)o4)ccc3o2)cc1OC 8903923 YDHZEXSKYPLMFX-UHFFFAOYSA-N 492.890 6.817 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3ccc(C)s3)s2)cc1 9062347 WQTUVRGSTSSWBP-UHFFFAOYSA-N 450.545 5.088 0 40 JKAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N12 9309265 XSQCPFOFYOILOK-UUROJUAVSA-N 480.539 5.086 0 40 JKAB Cc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(OCc3ccc(Cl)cc3)cc1)C(C)(C)N2 9327513 UIIJQZMCYZDACC-FVDSYPCUSA-N 479.070 7.910 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1[C@@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1 9339025 RYHUOPDWHQXKSS-KPURRNSFSA-N 494.595 5.353 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 9424858 YWUMASHNTKOWHY-UHFFFAOYSA-N 457.342 5.632 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1C(F)(F)F 9569439 DUQGQYZPXOAYFU-UHFFFAOYSA-N 478.467 5.238 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(COc5cccc(C)c5C)nc4c32)cc1 9584037 CAUVUWWWSCTIKZ-RUZDIDTESA-N 480.524 5.320 0 40 JKAB COc1cc(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2ccc(Cl)cc2)cc(OC)c1 9599203 QPZYUPOCENSHAB-UHFFFAOYSA-N 486.037 5.981 0 40 JKAB C[C@@H](c1nnc(S[C@H](C)C(=O)N2CCc3ccccc32)n1-c1ccc(F)cc1)N1CCCCC1 9644379 JUWSINUHDMYKIN-RBUKOAKNSA-N 479.625 5.023 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@H](C)Sc3nnc(-c4ccccc4OC)o3)n2)cc1 9644605 KIVOMOHUBNWRRU-AWEZNQCLSA-N 466.588 5.550 0 40 JKAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C 9665421 LIOIWLSAINCJSX-UHFFFAOYSA-N 459.413 5.081 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)cc4C)sc3c2)cc1 9850100 OXFGGLRHLJACOY-UHFFFAOYSA-N 477.611 5.905 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1NCCc1ccc(Cl)cc1)c1ccc(Cl)cc1 9858068 WBFRFYKFAWZFRU-UHFFFAOYSA-N 473.385 5.392 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2C(C)=C(C)C(=O)N2CCc2ccc(Cl)cc2)c1 9972389 ZJHCJKRHHKTLKD-NDEPHWFRSA-N 471.000 6.959 0 40 JKAB CCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nnc1-c1ccc(Cl)cc1 9983919 AYNUWKONMRUJOC-IBGZPJMESA-N 459.015 5.191 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2C3=C(CCCC3)C(=O)N2[C@H](C)c2ccccc2)c1 10059333 ZVNVUQRPEPIRNG-QJWGWKRISA-N 492.619 7.367 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c2C)cc1 10370785 LETMABVBUNBSDB-UHFFFAOYSA-N 486.593 5.936 0 40 JKAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1 11117219 TVIRKXLMMAIDLM-NHCUHLMSSA-N 472.408 5.274 0 40 JKAB CCOC(=O)c1csc(NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)c1-c1ccc(C)cc1 12062537 ADDIEVPKDAROPL-UHFFFAOYSA-N 473.554 5.007 0 40 JKAB Cc1oc2cc(OCc3cnn(-c4ccccc4)c3)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1 12139899 YCWLMGXGXAUDHM-UHFFFAOYSA-N 474.520 5.719 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)c(OC)c1OC 12196390 OIOJIFFFYFYUJF-HXOBKFHXSA-N 456.951 5.670 0 40 JKAB Fc1ccc(/N=c2\scc(-c3ccc(C4CCCCC4)cc3)n2Cc2ccc(Cl)cc2)cc1 12374490 RCGMJTLQRANXGQ-PNOGMODKSA-N 477.048 8.338 0 40 JKAB COc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)[C@]3(C)CC3(Cl)Cl)c1)O[C@H]1CCCC[C@@H]21 12402164 WGDMZWOWVWTFKZ-ONMDXVTGSA-N 490.427 6.372 0 40 JKAB Cc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2Cc2ccc3c(c2)OCO3)cc1 12462003 HVSCNDZAAATWOR-OLFWJLLRSA-N 468.500 6.553 0 40 JKAB O=C(NCCC(c1ccccc1)c1ccccc1)c1sc2cc(Cl)cc(Cl)c2c1Cl 12529516 CWZZUEKMTVASIV-UHFFFAOYSA-N 474.840 7.814 0 40 JKAB CSCC[C@H](NC(=O)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)c1nc2ccccc2[nH]1 12542013 QWOKVFAQKGAABQ-PMACEKPBSA-N 499.002 6.282 0 40 JKAB CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CSc1ccc(C(F)(F)F)cn1 12608749 LGDNGMMVDSVKCN-HNNXBMFYSA-N 453.530 5.075 0 40 JKAB COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1cc2cc3ccc(C)cc3nc2s1 12635825 XOVUQJHWBBMIBN-UHFFFAOYSA-N 473.598 5.472 0 40 JKAB C[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 12644209 HBXRHLCVQHIQCV-JTQLQIEISA-N 456.392 5.291 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1Cc1ccccc1 12800469 JFMPTGLPGDVRCS-VQTJNVASSA-N 471.630 6.021 0 40 JKAB CCCCC[C@@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 12877183 JNZRRNMBMPUZGF-VGSWGCGISA-N 482.621 5.244 0 40 JKAB biogenic O=C(NCCc1ccccc1)c1ccc(-n2nc3c(c2-c2cccc(C(F)(F)F)c2)CCC3)cc1 12959891 HYPUQLGJXYPSRJ-UHFFFAOYSA-N 475.514 6.019 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCCOc2ccc(Cl)cc2)c1 13039095 NUFZMWBVQIDION-UHFFFAOYSA-N 471.962 5.315 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CCC4)c1 13098753 PANSRJDOHDWQCZ-UHFFFAOYSA-N 489.666 5.537 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)SCc2ccc(Br)cc2)ccc1C 13134543 QCVBFQFZKYUIDG-INIZCTEOSA-N 499.496 5.048 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1Cl)N(Cc1ccccc1)C(=O)Cc1cccs1 13497738 PYICALFQOUOFGX-VWLOTQADSA-N 467.034 5.773 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499265 FHKHAAUDEDFWOS-XMMPIXPASA-N 476.600 5.261 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499588 OREPGGHJVJVOHO-MHZLTWQESA-N 484.648 5.466 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)ccc3s2)c1C 13584370 PIZZRGUYYUNMMD-UHFFFAOYSA-N 499.057 6.390 0 40 JKAB COCc1nn2c3c(cnc2c1-c1ccc(Br)cc1)C(=O)C[C@H](c1ccccc1)C3 13638384 DNEIXGDRMMKLMM-QGZVFWFLSA-N 462.347 5.218 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 13769609 CEGJJBMWMDOIIW-PXDATVDWSA-N 493.357 5.819 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CN3CCC[C@@H](c4nc5ccccc5s4)C3)cs2)cc1 14095904 OUOPZGXFKJZLPU-HXUWFJFHSA-N 476.671 6.379 0 40 JKAB O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCC[C@H](c2nnc3ccccn23)C1 14169582 VCSVESOQBFYLPE-FQEVSTJZSA-N 463.006 5.695 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)cc4Cl)cc3n2)c(C)c1 14272810 ZEVJMEGPFSFQRP-UHFFFAOYSA-N 461.997 6.098 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(OCc2ccccc2)cc1 14275396 NFYIFANYDOZCEL-UHFFFAOYSA-N 478.577 5.936 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1cccc2ccccc12 14358021 CLFOYGJTTYCNHZ-AREMUKBSSA-N 465.622 6.462 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)c2ccc(Br)s2)c1C(=O)N1CCOCC1 14389691 YHBCANSJDDBBHR-UHFFFAOYSA-N 491.432 5.272 0 40 JKAB COc1ccc(/N=c2\sc(C(=O)Nc3ccccc3Cl)cc(=O)n2-c2ccc(OC)cc2)cc1 15307192 DDERLYIFSQXDBC-RFBIWTDZSA-N 493.972 5.054 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)cc1 15669756 NQIWPYGPERBQFI-UHFFFAOYSA-N 483.640 5.445 0 40 JKAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 16011197 YCWRUHHOPROUPI-UHFFFAOYSA-N 483.012 5.245 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 16039182 GYIOORMMYFZKSI-CKPORNQBSA-N 496.566 5.668 0 40 JKAB O=C(Nc1ccc(C(=O)Nc2cccc3c(Br)cccc23)cc1Cl)c1ccccc1 16476820 LVHKAUCSEYMTNS-UHFFFAOYSA-N 479.761 6.760 0 40 JKAB S=C(Nc1ccc(N(C(=S)NC2CCCCC2)c2ccccc2)cc1)NC1CCCCC1 16487849 SZDZFHYSLIWYEQ-UHFFFAOYSA-N 466.720 6.651 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 16752039 MVBVOLFCJJOLTO-VWLOTQADSA-N 489.955 5.642 0 40 JKAB CCN(c1ccc(N/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)c3ccccc32)cc1)C(C)C 18098181 SBRSDPYJAXOXSF-OVVQPSECSA-N 469.585 5.566 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 19856179 QZXAYCWVYQIKFH-HXUWFJFHSA-N 466.603 5.704 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccc(Cl)cc1Cl 20152067 AMJWWWRHBJXNSG-UHFFFAOYSA-N 455.750 5.526 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1Cl 20234712 YPJJHTPNJGSAGV-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCN(Cc1ccccc1)C2 20356192 JGHNNYZTIZARNS-UHFFFAOYSA-N 489.424 6.042 0 40 JKAB Cc1ccc(CN(C)C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20452619 PFJOHSSINOTGMQ-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 20460129 MZHLCKOYVPWHRI-DCFHFQCYSA-N 452.554 6.127 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 20489748 QVSNXRCIXFQUNZ-SANMLTNESA-N 456.567 5.315 0 40 JKAB O=C(Nc1ccc(F)cc1)N1CCC2(CC1)N=C(SCc1ccccc1)C(c1ccccc1)=N2 20578192 VOYVBYCTGBGTBK-UHFFFAOYSA-N 472.589 5.985 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3n2)cc1Cl 20610888 LXSADDSSEJAVMT-UHFFFAOYSA-N 477.735 5.407 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(OCCC)cc2)n2c1nc1ccccc12 20675850 YSEISVKWHOMFSO-DNQXCXABSA-N 463.578 5.131 0 40 JKAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)NC3CCCCCCC3)ccc21 20767370 AXRTVHMPICQQGI-UHFFFAOYSA-N 461.027 5.324 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3cccs3)c3cc(Br)ccc32)c(C)c1 21343745 BJMAHKWYATVCKG-QHCPKHFHSA-N 470.388 5.135 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)c1 21579347 FVMPEUFMSQQJGT-UHFFFAOYSA-N 489.325 6.778 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)COc2ccc(C3CCCCC3)cc2)cc1 22708413 KLAZYWPWWMNCCB-UHFFFAOYSA-N 472.585 5.918 0 40 JKAB O=C(C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)N(Cc1ccccc1)Cc1ccccc1 24610507 NRHFWFSZKXZVLT-UHFFFAOYSA-N 497.060 5.111 0 40 JKAB O=C(c1ccccc1OC(F)F)N1CCN(C(=O)[C@@H]2CCCC[C@H]2c2nc3ccccc3s2)CC1 24765089 BQYPIGLKYMYGHD-QZTJIDSGSA-N 499.583 5.156 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccc(C)c(C)c3)c3c4n(c(-c5ccc(F)cc5)cn24)CCCC3)cc1 27299910 DSYMXOQPOSMMKF-UHFFFAOYSA-N 491.610 7.728 0 40 JKAB CC1CCN([C@@H](CNC(=O)C2C[C@@H]3CC[C@H](C2)C32SCCS2)c2cccs2)CC1 27573883 WJQSWKBOZWOWMQ-NXEWRWPSSA-N 450.739 5.250 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1 32115055 HBVWZOIJGYDJAX-UHFFFAOYSA-N 493.972 5.782 0 40 JKAB CCOC(=O)c1c(NC(=O)Cn2ccc3cc(Br)ccc32)sc2c1CCCC2 32124655 BSQSRJABERYUNT-UHFFFAOYSA-N 461.381 5.160 0 40 JKAB Cc1ccc(-c2nc(NC(=O)COc3cc(C)cc(C)c3)sc2NC(=O)c2ccco2)cc1 32624625 DTMFYNBRLGHHQD-UHFFFAOYSA-N 461.543 5.598 0 40 JKAB COc1ccc(NC(=O)Cn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)c(OC)c1 32957692 GCDIDPNMKYOZKS-UHFFFAOYSA-N 486.355 5.578 0 40 JKAB COc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)c5cccc(Cl)c5)cc4)cn3)n2)cc1 32974700 OYOVIQKGENGXAQ-UHFFFAOYSA-N 485.931 5.563 0 40 JKAB CCC(=O)Nc1ccc(CC)cc1-c1nc2ccccc2n(CC(=O)Nc2c(C)cccc2C)c1=O 33012269 QQZJWXGGACQFOP-UHFFFAOYSA-N 482.584 5.230 0 40 JKAB Cc1ccn2c(=O)cc(COc3cc(NC(=O)Nc4ccc(F)c(Cl)c4)ccc3C)nc2c1 33068093 ONIPMSXARBLTJU-UHFFFAOYSA-N 466.900 5.327 0 40 JKAB Cc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCCc4ccc(Cl)cc4)s3)c2C)cc1C 38654769 HMLVSMGRGQNQAJ-UHFFFAOYSA-N 466.010 5.250 0 40 JKAB COc1cccc(-c2cc(O)nc(SCc3nc(-c4ccc(OC(C)C)cc4)oc3C)n2)c1 45924692 VUUVNKRWEIHGDC-UHFFFAOYSA-N 463.559 5.901 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cccnc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641721 CCTZSTAKRSYNHU-SANMLTNESA-N 485.636 5.185 0 40 JKAB CC(C)N(C(=O)CN1CCN(c2ccccc2Cl)CC1)c1ccc(Nc2ccccc2)cc1 58160408 KMYOBJWVWHIYEM-UHFFFAOYSA-N 463.025 5.647 0 40 JKAB COc1ccc2oc(-c3cccc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)c3)nc2c1 59294103 IJYMFSVKZBVTFC-UHFFFAOYSA-N 458.558 6.597 0 40 JKAB COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1cccc3ccccc13)C(=O)OC2 62001670 QLMMYTUAJNAIDE-SFQUDFHCSA-N 459.542 5.744 0 40 JKAB biogenic Cc1cccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2cccc(C)c2C)n1 67294678 PASMMPVHYPQFBH-PNHLSOANSA-N 462.347 6.000 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)c(OC)c3)CC(O)=C2[C@H]1c1ccc(C)cc1 101489101 LUZBHPKFKFGUOJ-JPZYQRIQSA-N 496.607 6.972 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1OC 102125966 HUPSKHZKTBFACR-XMMPIXPASA-N 494.530 5.343 0 40 JKAB Cn1/c(=N\C(=O)c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)sc2ccccc21 104992799 IYIRAKPBKZUGQA-BYNJWEBRSA-N 485.487 5.017 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1cccc2ccccc12 106720192 VMZXNDUXANHELO-QQXSKIMKSA-N 469.537 6.794 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2cccc3ccccc23)C1=O)N1CCCC1 106765700 MSGCWUZQCDJEGA-JLPGSUDCSA-N 472.566 5.078 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1cc2ccccc2o1 108235409 VHVZGQCOHLMQOI-UHFFFAOYSA-N 496.017 6.219 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1ccc(Cl)cc1Cl 214443305 MBVQVTNGEQQYOG-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222474700 VSDQHBAYTXOFJN-MHZLTWQESA-N 491.075 5.956 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccccc1)C(=O)COc1ccccc1 222773764 ZYMHHCOXMCGLOP-GOSISDBHSA-N 471.384 5.106 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222776254 LPGGMWAXIWAALI-NDEPHWFRSA-N 490.619 5.234 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222850755 HBRIRSYBAPDIBV-GOSISDBHSA-N 471.384 5.106 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222941264 COJDNHWYMVIRGX-MRXNPFEDSA-N 451.394 5.013 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 223179445 FVOLJCYZYSFIBY-HXUWFJFHSA-N 465.421 5.403 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2cccc(OC(C)C)c2)c1 223195852 CXXAHJPTJWAZIT-BWAHOGKJSA-N 462.615 5.364 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)cc1 223414432 RCXOUFKHISKQQH-CLJLJLNGSA-N 470.598 5.062 0 40 JKAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223476922 MXIHZCUGXFUGKB-DEOSSOPVSA-N 473.375 5.929 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n(-c2cccc(Cl)c2)c1C 223524422 UDZDWSKQKZJHTA-CLJLJLNGSA-N 488.060 6.019 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 223539790 VHDRCOTUXJUMLO-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 223722550 AUNDQDKFHZVZNP-GOSISDBHSA-N 489.479 5.158 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 223833390 NBFZEGZAAYXNNV-MRXNPFEDSA-N 497.463 5.842 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 223853644 GWTFDYYEIFZHSX-NRFANRHFSA-N 453.385 5.399 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224195269 QFAZDMJESZUBRE-HHHXNRCGSA-N 488.697 5.783 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1CSc1ccc(Cl)cc1 224349393 HKJCBBAFABMUKF-UHFFFAOYSA-N 451.897 6.912 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224461227 RDHOWJPFMVZQKU-ZEQRLZLVSA-N 478.042 6.965 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1 224480781 SZWFMWYGKNBIEC-QGZVFWFLSA-N 497.488 5.425 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cc(C)[nH]c3C)cc2)cc1 224694482 SAYCQOGNUPGFIE-CLJLJLNGSA-N 454.599 6.304 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224748806 FJQAWSMBYININW-OAQYLSRUSA-N 471.041 5.674 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)ccc1Br 224926266 WVSIAAOMQJWRID-GOTSBHOMSA-N 483.479 6.329 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)ccc1Br 224935231 UDODVLYYPNIPLP-ZEQRLZLVSA-N 495.490 6.636 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1 224935972 ZCSISUFUBOZIHQ-SANMLTNESA-N 452.639 5.331 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1Cl 224952276 TYJBQCHEAIHXKS-DQEYMECFSA-N 493.032 5.980 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc[nH]3)cc2Cl)CC1 224977775 FXNAMHBEIVVMCW-PKTZIBPZSA-N 452.027 5.477 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1 225119087 QCOXJCIZJUQKPP-AREMUKBSSA-N 450.623 5.247 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 225230449 PWYJAHDXPPRSCG-FWMRXGEISA-N 494.701 5.360 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 225309135 ZWSQDGDFGBSUBJ-LJAQVGFWSA-N 470.657 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 225424535 IQFTWAWALFRQNW-OALUTQOASA-N 491.495 5.057 0 40 JKAB COc1ccccc1Cn1c(SCc2nc(-c3ccccc3C)no2)nc2ccccc2c1=O 225531410 IADXYPKKOQZZEG-UHFFFAOYSA-N 470.554 5.104 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 225536045 PJWCRIRROMKZHT-MRXNPFEDSA-N 453.435 5.169 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225611133 FERBXXGKEFGJDQ-RUZDIDTESA-N 499.438 5.539 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 225637576 ITAYKKUXVLFXEN-IBVKSMDESA-N 465.037 6.148 0 40 JKAB CCOC(=O)c1cc(NC(=S)N[C@H](C)c2ccc(OCC)c(OCC)c2)ccc1Cl 225751520 RFVKGJMYGXUZSU-CQSZACIVSA-N 450.988 5.362 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 225845104 CEDZXXBWJGLYOL-UHFFFAOYSA-N 477.369 5.006 0 40 JKAB S=C(NCCCc1ccccc1)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1 225966002 FLTCINYBBOMWKS-UHFFFAOYSA-N 495.652 5.751 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NC3CCCCCC3)n2)C1 226010654 MHKIKKZZBNMHIW-PMACEKPBSA-N 458.720 5.349 0 40 JKAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OC)n(Cc2ccccc2)n1 257228597 FUNBFMSEFBSJIA-UHFFFAOYSA-N 456.542 5.690 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2cc3ccccc3o2)C1 257230578 GCXMOLVSJPGLLB-CLJLJLNGSA-N 490.987 5.470 0 40 JKAB Cc1nccn1Cc1cccc(C(=O)N2CCC[C@@H]2c2cccc(Cc3cccc(F)c3)n2)c1 257250209 JLNUWSYASLGEIS-HHHXNRCGSA-N 454.549 5.342 0 40 JKAB O=C(c1ccnc(Cc2ccccc2)c1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257250402 JMJGGXFEWZNRFG-HSZRJFAPSA-N 455.533 5.410 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(C(=O)O)ccc2OCC(C)C)C1 257257716 KQUXWFGKFNRXTF-ARNLJNQMSA-N 459.970 5.561 0 40 JKAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC(c2cccc(Oc3cccc(F)c3)n2)CC1 257270121 MSWBMVLQVBVXPF-UHFFFAOYSA-N 456.521 5.278 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3ccnc(-c4scnc4C)c3)C2)o1 257275966 NRUBMVIJOARYII-FQEVSTJZSA-N 474.586 5.121 0 40 JKAB CC(C)c1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(C(F)(F)F)c3)N2)c1 257309409 UAUZOWAFEPPKKZ-VJTSUQJLSA-N 498.593 6.606 0 40 JKAB CC1(C(=O)N2CCC(c3nccnc3Oc3ccc(F)cc3)CC2)CCN(C2CCCC2)CC1 257335239 YJGSFCCCLAWJSA-UHFFFAOYSA-N 466.601 5.159 0 40 JKAB CC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)N[C@H](C)c3ccccc3)n2)CC1 260724310 YXJXKNRYBUREHJ-WOJBJXKFSA-N 452.672 5.139 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1C(C)C 260930912 LBFSXDZXCNDTHM-OALUTQOASA-N 493.069 5.059 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)N1N=C(c2ccc(F)cc2)C[C@]1(O)C(F)(F)F 408562771 BKTAZZRBOSVBNI-QHCPKHFHSA-N 464.459 5.140 0 40 JKAB CCCCOc1ccc(Br)cc1C(=O)OCC(=O)c1ccc(Br)cc1 408565802 APONHHVRDBEIIR-UHFFFAOYSA-N 470.157 5.430 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(C=O)cc2OCC)sc2c1CC[C@@H](C(C)(C)C)C2 408599704 JHYXMJUEMXRAEJ-QGZVFWFLSA-N 487.618 5.305 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(C)c(C)c3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2C1 408640666 BKILSWAAQXDGLN-PMACEKPBSA-N 499.394 5.192 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(C)cc2)cc1 408698603 OLTQDJIYYFXKJL-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccccc3C)n2)c1 408698648 QWGOQKFLWHTQHH-UHFFFAOYSA-N 493.361 5.275 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5ccc6ccccc6c5C4=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 408730072 FELGEYAEKVAUTL-QHGKVXFQSA-N 485.539 5.670 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc2ccccc2c1 408807126 CBVVYKNFOZLDNE-IMRQLAEWSA-N 481.573 7.058 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 408807231 CMVCGGPGHHQXGF-BKUYFWCQSA-N 469.921 6.308 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccccc2OCc2cccc(Cl)c2)S1 408815069 UEBKSNJBHODWMV-UHFFFAOYSA-N 465.982 5.999 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4)c(OCC)c3)C(=O)O2)cc1 409009090 VRNRXSACUHRSKZ-JCMHNJIXSA-N 491.927 5.701 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2ccccc2)c(C)c1 409074611 VVPWWXAFPRTCFY-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(C)c3C)n(-c3cccc(C)c3)c(=O)c2c1C 409113343 FOSZEAJADKNJMT-UHFFFAOYSA-N 491.682 6.364 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)c2ccccc21 409113789 IUNIBMWGGNKHEH-HMAPJEAMSA-N 492.413 6.642 0 40 JKAB Cc1ccc(NCc2cc(Br)ccc2OCc2ccc(Br)cc2)cc1 409116451 JBFQHQGNOLKYDW-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB CCOc1cc(Br)c(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409144551 KPSPICMDNMWMPJ-KRWDZBQOSA-N 470.772 5.321 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C1=O 409200479 HMYJRWMIBBSGIR-UDWIEESQSA-N 477.941 5.438 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)c2ccccc21 409334129 UEKVBDHIUNGJRD-NDENLUEZSA-N 498.402 5.489 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2C)n1C 409347229 NDIFQZZFZZKRKV-UHFFFAOYSA-N 482.993 5.249 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(-c4ccccc4)cc3)[C@](O)(C(F)(F)F)[C@H]2C1 409354595 ILZIZLSCSJSUCW-TYBLODHISA-N 458.524 6.269 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc(Br)cc1F 409381730 JFVDNWXHIRCMHY-UHFFFAOYSA-N 499.365 5.272 0 40 JKAB O[C@@]1(COc2ccc(Cl)c(Cl)c2)CCCN(Cc2cccc(OCCn3cccn3)c2)CC1 585270628 HCXHGWMRUOZNOM-VWLOTQADSA-N 490.431 5.065 0 40 JKAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)C3(c4cccc(F)c4)CCOCC3)C2)n1 2037845915 NQVOCYZMLLUVTK-OAQYLSRUSA-N 474.576 5.351 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)N[C@H](C)c2ccccc2)cc1 884172 QEDIDIDEUBFNHF-OAQYLSRUSA-N 485.653 5.791 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cccc(C)c2[nH]c1=O 894917 YOWKAEWJAHGTSP-UHFFFAOYSA-N 485.609 5.527 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccccc2)c1 916287 OEWMUVKODASFEM-UHFFFAOYSA-N 462.550 5.084 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OCC(=O)OCCC(C)C)ccc3c2=O)cc1OC 1770226 KDSVUPRVDOCSEX-UHFFFAOYSA-N 494.462 5.464 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCCC3 1821423 VRKQESZPHAURMZ-UHFFFAOYSA-N 481.042 6.263 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C)(C)SC3 1906847 DXMVZEVOJAVHGV-UHFFFAOYSA-N 458.718 6.996 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OCc4c(F)cccc4Cl)ccc3c2=O)c1 1915162 JUPLGEPEFGHSPG-UHFFFAOYSA-N 478.825 7.284 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc(C)c(C(=O)OC)c3c2)cc1 2061455 GUNFWRKFQSHJLI-UHFFFAOYSA-N 477.538 5.126 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 2196469 GLNMBICMCMJYGQ-UHFFFAOYSA-N 474.586 5.284 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCc4c(Cl)cccc4Cl)n12)CC(C)(C)OC3 2213084 FSMJGWWBSBDGAP-UHFFFAOYSA-N 479.458 6.352 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2OC)c1 2222237 XKQFYFUBDZEVLP-UHFFFAOYSA-N 461.543 5.419 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1OC 2251691 OJPCBUHGLUNVTM-UIOOFZCWSA-N 486.959 5.470 0 40 JKAB CCCCCCOC(=O)c1c(N)n(-c2ccc(N(CC)CC)cc2)c2nc3ccccc3nc12 2264257 XCIZALAXXNUBBW-UHFFFAOYSA-N 459.594 5.739 0 40 JKAB CCC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1[C@H](C)c1ccccc1 2359478 FISRFJVSHHXVDN-GOSISDBHSA-N 484.581 5.375 0 40 JKAB CC(C)(C)c1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 2401376 AIRSJGGMEKZHPZ-LJQANCHMSA-N 495.398 6.059 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(F)cc2)sc1C 2405189 GEWZOFYSYVFADT-GOSISDBHSA-N 485.334 5.518 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)c1ccccc1 2422152 HTCMFFITQWJTNB-OAQYLSRUSA-N 469.921 5.107 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)cc1 2432719 NBWPHCQOPTYFBN-UHFFFAOYSA-N 488.560 5.978 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1 2434799 BFYVMGIFZLNEOW-IBGZPJMESA-N 452.919 5.360 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccccc2Cl)cc1 2449264 NQBFEUOXZKRWQG-UHFFFAOYSA-N 487.387 6.419 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)cc4)n2)Cc2cc(C)ccc2O3)cc1 2716016 WKCBUXTYWLLINJ-UHFFFAOYSA-N 497.620 6.586 0 40 JKAB CCN(CC)C(=O)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 3014701 WSWAHAJVKGSQNI-PGMHBOJBSA-N 467.363 5.348 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)COC(=O)CSc2ccc3ccccc3c2Br)cc1 3265796 SVOJQERQUVXRPH-INIZCTEOSA-N 486.431 6.390 0 40 JKAB Cc1ccc(NC(=O)c2cc(C(=O)c3cc(C)ccc3O)cn(-c3ccc(C)cc3C)c2=O)c(C)c1 3291872 LJYVKMVCDCACRM-UHFFFAOYSA-N 480.564 5.569 0 40 JKAB COCCn1c(SCc2ccc(Br)cc2F)nc2sc3c(c2c1=O)CCCC3 3292913 JICVLMINNOLGES-UHFFFAOYSA-N 483.428 5.177 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccc(N(c4ccccc4)C(C)C)cc3)cc12 3300042 IUMVUEJJLWERLV-UHFFFAOYSA-N 466.610 7.194 0 40 JKAB CCc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 3355737 JMSXMBYAWOEWJV-UHFFFAOYSA-N 498.435 6.691 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 3426521 TXXVPPIEEHLVJR-WZONZLPQSA-N 492.645 5.265 0 40 JKAB Cc1cc(C)cc(-n2c(SCCSc3cc(Cl)ccc3Cl)nc3ccccc3c2=O)c1 3434262 OXTFHYDPPXRHMU-UHFFFAOYSA-N 487.477 7.194 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3O)nc2c1 4090594 PDKJEHSONWHIEE-UHFFFAOYSA-N 453.523 5.789 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)c3cccc(Br)c3)sc3c2CCCCC3)cc1 4195854 RQFREIFEQCBSKK-UHFFFAOYSA-N 499.430 6.293 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)cc1 5946238 XSHQXRPMLNOADJ-UHFFFAOYSA-N 475.570 5.815 0 40 JKAB Clc1ccc(OCc2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1 6474901 VIXZQSKBBOTHBW-UHFFFAOYSA-N 476.816 7.099 0 40 JKAB CCOC(=O)c1sc2nc3c(c(-c4cccs4)c2c1-n1cccc1)-c1ccccc1C3=O 8411835 XPKYMBQXCVFENX-UHFFFAOYSA-N 456.548 6.204 0 40 JKAB CCCc1n[nH]c(SCC(=O)NC[C@H](c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)n1 8719093 YFBFKOXWMIPJAR-QGZVFWFLSA-N 488.444 5.586 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cccc12)c1ccc(Cl)cc1 8722007 QDOPZMVMRVCRNU-UHFFFAOYSA-N 470.739 6.902 0 40 JKAB Cc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)cc1 8753058 ZGLCZXYMYLCSRS-LJQANCHMSA-N 490.401 5.707 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1cc2ccccc2o1 8831219 WLJHTDRQGVRRIB-UHFFFAOYSA-N 469.570 5.725 0 40 JKAB O=C(Nc1ccc(Br)cc1Cl)c1ccc(-c2ccc(Br)cc2)o1 8832293 NHZWPAZMTLZEJR-UHFFFAOYSA-N 455.533 6.377 0 40 JKAB CN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)cc2Cl)CC1 8832651 HCIWEKAIXWMKEN-DHZHZOJOSA-N 456.373 5.657 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(Nc3ccccc3)s2)cc1 8896828 VNWVUCFLRFHMED-UHFFFAOYSA-N 491.598 5.273 0 40 JKAB CCOc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1Cl 8898935 OPHROYQZAFUJOG-UHFFFAOYSA-N 477.800 7.575 0 40 JKAB COc1c(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc2ccccc2c1Br 8900235 TWOLPZGZBSFAIU-UHFFFAOYSA-N 491.320 5.736 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc(Cl)c(Cl)c1 8902108 VHPDCASQEDBWGG-UHFFFAOYSA-N 478.763 5.455 0 40 JKAB O=C(CCN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 8919694 NFMNNYSKOYNTOP-AREMUKBSSA-N 476.020 5.956 0 40 JKAB Cc1cc(C)c(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)c1C 8920136 VJNPIYBTUNRCIX-HKBQPEDESA-N 463.577 6.081 0 40 JKAB CCOc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1 8923002 AZDKFPRLDKSJMI-RUZDIDTESA-N 470.352 5.400 0 40 JKAB CCOc1ccccc1Oc1cncnc1-c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1O 9130120 SBFFIWVKQSFKNR-UHFFFAOYSA-N 483.351 6.926 0 40 JKAB biogenic CCOc1cc([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)ccc1O 9186434 LIEPOPJIKJBLKK-MGONOCMRSA-N 474.601 5.251 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2Cl)cc1 9237994 LHRFLDVODXYKTP-RTWAWAEBSA-N 477.977 5.005 0 40 JKAB CCOc1cc([C@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2Cc2ccccc2)ccc1O 9242749 YUGBGLHIYGROSD-SANMLTNESA-N 469.541 5.249 0 40 JKAB Cc1cc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)ccc1Br 9250460 KXMALMHYBSANKI-UHFFFAOYSA-N 499.430 5.695 0 40 JKAB CC(C)c1noc2ncc(C(=O)OCC(=O)Nc3ccccc3SCc3ccccc3)cc12 9255999 CSYHCGMCXRBLCQ-UHFFFAOYSA-N 461.543 5.434 0 40 JKAB CCCCn1c(-c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cs/c1=N\c1ccccc1 9292033 VYVUHIKCZQDVNN-WOBINFATSA-N 485.675 5.047 0 40 JKAB O=C(CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl 9316449 JIJIPXXOLJEYFK-DPSWKAHMSA-N 477.388 5.029 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccccn2)n1-c1cccc(Cl)c1 9382921 KRUMINBGJREWOD-UHFFFAOYSA-N 465.991 5.033 0 40 JKAB Cc1ccc(Cl)cc1-n1c(N)c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc21 9542479 QNSIANUKKXBDLP-UHFFFAOYSA-N 476.367 5.701 0 40 JKAB CCc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(OC)cc3)n2Cc2ccco2)cc1 9561799 JSXBZCYVYFVOOX-QGZVFWFLSA-N 462.575 5.277 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc3c(C)c(C(=O)c4ccc(Cl)cc4)oc3c2)cc1 9572627 SRLISVHJBRXYTN-UHFFFAOYSA-N 455.919 5.435 0 40 JKAB Cc1ccc(C)c(Sc2ccc(NC(=O)CN3C(=O)N[C@H](Cc4c[nH]c5ccccc45)C3=O)cc2)c1 9582018 JRNUJSJLFRGPGH-XMMPIXPASA-N 498.608 5.038 0 40 JKAB COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)nc1C 9592244 QPGKPOCKDQMFJP-OAQYLSRUSA-N 488.565 5.526 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(-n4cccn4)cc3)ccc2Cl)c(C)c1 9715765 CJVTWGHPDVDEHQ-UHFFFAOYSA-N 480.977 5.196 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(C3CC3)n2Cc2ccccc2)cs1)c1cccc(C)c1C 9815578 SMDNQSATRXXRDH-UHFFFAOYSA-N 489.670 6.254 0 40 JKAB CCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(Br)cc2s1 10066591 HBUXDBZMRRQNSI-CSKARUKUSA-N 464.454 5.509 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCc4ccccc43)ccc2Cl)c(C)c1 10112443 CIQAPVVKGBHODT-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1ccc(I)cc1 10120043 RHKIGBLZFDNHNM-UHFFFAOYSA-N 454.267 5.276 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)CSc4ccccc4)ccc3o2)cc(OC)c1OC 10120231 JMUHGENHGKYQMK-UHFFFAOYSA-N 450.516 5.251 0 40 JKAB Cc1ccc2nc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1 10218457 RYRYVLRXOSSJMG-UHFFFAOYSA-N 464.612 5.392 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1 10338900 NEIBRMQKYTZNOE-UHFFFAOYSA-N 490.556 5.837 0 40 JKAB O=C(CCSc1ccccc1)OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 12541625 ZXQSTBWRIWWZHX-MUUNZHRXSA-N 494.616 6.243 0 40 JKAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1cn(-c2ccccc2)nc1-c1cccs1 12558309 DUGZYNAJVLVDKS-XUZZJYLKSA-N 454.599 5.357 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1ccc(O)cc1)C1CCCCC1 12635988 YTVLMOTWDVQHOT-HHHXNRCGSA-N 471.601 5.515 0 40 JKAB COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4Cl)o3)n2C[C@@H]2CCCO2)cc1 13009987 ZTODZQZOVDYOSQ-KRWDZBQOSA-N 483.981 5.128 0 40 JKAB Cn1c(SCc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)nnc1-c1ccccc1 13096982 DYMVODFPMRPIRP-HSZRJFAPSA-N 494.414 6.145 0 40 JKAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(=O)N[C@@H](C)C(C)C)c(C)c1 13098873 FTMDTKULRRKUKL-NRFANRHFSA-N 472.658 5.881 0 40 JKAB O=C1/C(=C\Nc2cc(Cl)cc(Cl)c2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 13305679 WIIYVSFXMOBVCY-PDGQHHTCSA-N 477.269 6.652 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494553 CBWZBIPLKFXBSO-RUZDIDTESA-N 486.664 5.391 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 13498341 GJQIYLJBFLZENA-RUZDIDTESA-N 450.579 5.259 0 40 JKAB Cc1cc2cc(CN(Cc3ccc(F)cc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C 13498840 UMWGRPBNYGZLHF-RUZDIDTESA-N 490.627 5.425 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500406 CVXJVEFADUEDLH-AZGAKELHSA-N 492.668 5.015 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500799 MTWUBBUDRSRFBB-MHZLTWQESA-N 498.675 6.180 0 40 JKAB Cc1cccc2cc(CN(Cc3ccco3)C3(c4nnnn4C4CCCC4)CCCCC3)c(=O)[nH]c12 13501245 DNVCUIQYYOAVCU-UHFFFAOYSA-N 486.620 5.393 0 40 JKAB CCN(CC)CCNc1nc(SC)nc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 13511882 OFLXZKZXULYXME-UHFFFAOYSA-N 463.676 5.871 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc(Br)cc4C)c23)cc1 13512252 ANMPYMWKEIKBLW-UHFFFAOYSA-N 484.444 6.468 0 40 JKAB COc1cc(-c2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)[nH]2)ccc1OCc1ccccc1 13563247 SKIZMFJBLFFFID-UHFFFAOYSA-N 466.968 7.652 0 40 JKAB CCC(C)(C)Nc1c(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc2ccc(C)cn12 13563558 GAOMMYCOUZGCIG-UHFFFAOYSA-N 461.997 7.208 0 40 JKAB CCCCCN1C(=O)[C@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 13635407 DZBVAMIEIRVBSW-PMERELPUSA-N 484.644 5.849 0 40 JKAB CCOc1cccc(NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1 13667855 JTSFSWHDNTWCAT-UHFFFAOYSA-N 486.593 5.733 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)CCCNC(=O)OCc3ccccc3)c(Cl)cc12 13748994 UJQJNWFIBMQPFT-UHFFFAOYSA-N 471.937 5.401 0 40 JKAB CCc1ccc(-c2nc(-c3cc4cc(Br)ccc4oc3=O)sc2CC(=O)O)cc1 13940314 ANCJNLCUSIWUJY-UHFFFAOYSA-N 470.344 5.536 0 40 JKAB CCc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1 14269890 KMBXSQGZZQZGBX-UHFFFAOYSA-N 457.599 5.985 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 14273690 BSBUZDALVGQASK-LCJXNMAOSA-N 455.385 7.284 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NC(=O)CCC(=O)c1ccccc1 14405143 VLQDRZHWQMQPTI-UHFFFAOYSA-N 466.541 5.343 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@H](C)C(=O)Nc3ccc(Cl)cc3Cl)cccc2c1=O 15043499 YAQTUUVNXZXTJB-OAHLLOKOSA-N 496.346 6.259 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(c3c[nH]c4ccccc34)c3cc(Br)ccc32)c(C)c1 16193137 NEOGQUMSBOXUDI-VWLOTQADSA-N 461.359 5.330 0 40 JKAB Clc1ccc(CSc2ccc(Sc3ccc(SCc4ccc(Cl)cc4)cc3)cc2)cc1 16401877 NLDXEKWSQHBSRL-UHFFFAOYSA-N 499.553 9.729 0 40 JKAB C[C@H]1CN(Cc2ccc(C(=O)Nc3ncc(Cc4ccccc4Cl)s3)cc2)C[C@@H](C)O1 16676961 HFKAAUFNANBKDD-CALCHBBNSA-N 456.011 5.249 0 40 JKAB CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)s1 16749665 BRNSSWDQTACWBK-FQEVSTJZSA-N 459.571 5.815 0 40 JKAB COc1ccccc1N(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1ccccc1Br 17197592 QAYFXAMECJDRAT-UHFFFAOYSA-N 477.358 5.455 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(F)c1)c1cc(Cl)ccc1Cl 17246418 VCFLMLUUXQHHQN-UHFFFAOYSA-N 463.321 5.620 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 20024509 ONNUEWOCLGXGCI-UHFFFAOYSA-N 496.473 5.326 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccccc1 20111632 UGFKFUGCFCKJFB-NDEPHWFRSA-N 488.584 5.235 0 40 JKAB Cc1cc2nc(-c3cc(I)ccc3Cl)oc2c(Br)c1C 20156813 GSPHDNVXTFTYMN-UHFFFAOYSA-N 462.512 6.132 0 40 JKAB CC1=C(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)[C@@H](C)NN1Cc1ccccc1C 20418476 MFLQJZZSXKUPEQ-CQSZACIVSA-N 457.361 5.327 0 40 JKAB CCc1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448498 AALLGOSXCYALAT-INIZCTEOSA-N 454.979 5.295 0 40 JKAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc21 20767059 ABQPOFMABXMCLX-UHFFFAOYSA-N 459.011 5.102 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2Cl)CC1 21124176 PTOHXYLPEDIEAG-UHFFFAOYSA-N 498.838 5.359 0 40 JKAB COc1cc(CNC(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccccc1F 22076277 FEFFQJCXIPKQNZ-UHFFFAOYSA-N 452.408 6.480 0 40 JKAB COc1cc(CNCCCSc2nnnn2-c2ccccc2)ccc1OCc1cccc(Cl)c1 22109097 LEFXGBLXDAVLOE-UHFFFAOYSA-N 496.036 5.175 0 40 JKAB O=c1cc(CSc2nc(C(F)(F)F)nc3ccccc23)c2ccc(Br)cc2o1 22248912 AGAFHQNWIZPTPY-UHFFFAOYSA-N 467.266 5.810 0 40 JKAB CCOc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22275781 SCRWUPQJMXDIHH-UHFFFAOYSA-N 466.603 5.351 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22429895 IUPFBUBJSHKFNR-QFIPXVFZSA-N 491.440 5.765 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 22521891 IPPXIBABDMYJBA-HSZRJFAPSA-N 487.021 5.862 0 40 JKAB O=C(Cn1cnc2c(-c3ccccc3)csc2c1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 23126453 GGRPRWBCBOPHNO-UHFFFAOYSA-N 463.868 5.436 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(COc4cc(C)ccc4C)o3)cs2)cc1OC 23973504 BTMUJWXPJQKHEF-UHFFFAOYSA-N 469.588 5.698 0 40 JKAB COCCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccccc1 24758361 VBXMXXCPCCYELF-UHFFFAOYSA-N 460.559 5.115 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(COC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)cs1 25214482 NKTPEOGOPSVFNX-FQEVSTJZSA-N 485.565 5.077 0 40 JKAB Cc1ccccc1OCC(=O)NC[C@@H](c1ccc(Br)cc1)c1c[nH]c2ccccc12 27742480 XNBLVAVQYVLVEY-NRFANRHFSA-N 463.375 5.566 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)c2ccccc2)cc1 30758927 UJDGHHPRUGDQFJ-HHHXNRCGSA-N 470.594 5.624 0 40 JKAB CC(=O)N(c1nc(/C=C/C(=O)Nc2ccccc2N2CCCCCC2)cs1)c1ccccc1F 31097285 QOIPLPQHVHWQBU-CCEZHUSRSA-N 478.593 5.999 0 40 JKAB O=C(c1ccccc1OCc1ccc(F)cc1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 31585040 IYLCBADPXLIZQD-GOSISDBHSA-N 498.480 5.486 0 40 JKAB O=C(NCc1ccccc1)c1nc(SCc2ccc(F)cc2)ncc1Sc1ccc(Cl)cc1 32622447 VOKACDCNZDVOOH-UHFFFAOYSA-N 496.032 6.643 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C)cc2s1 33000710 ULWFUBLWHGVGIU-UHFFFAOYSA-N 463.584 5.596 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3C)c(Br)c2)cc1 33574044 COZSZIRMSCSUEK-UHFFFAOYSA-N 469.379 5.786 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccccc1 34744593 DRADRCROJMRTEJ-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB COc1ccc(C(=O)Nc2c(C(=O)c3ccc(OC)c(Br)c3)oc3ccccc23)cc1 38615697 RHCUTETWVUXPOF-UHFFFAOYSA-N 480.314 5.696 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(C(C)C)cc4)c3)cc2)c(OC)c1 49422061 WDMLZNFBTMXIAO-UHFFFAOYSA-N 498.583 5.577 0 40 JKAB Cc1ccc(C)c(N2CCN(c3nc4c(-c5ccc(Cl)cc5)csc4c(=O)[nH]3)CC2)c1 56987123 SSSOCPIGWKTTPB-UHFFFAOYSA-N 450.995 5.248 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3ccsc3c2=O)ccc1F 57428661 GKAYGEYSBCBDEP-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c(Cl)c1 57487535 YOPCZLUWTMFPII-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1ccc2nsnc2c1 59294099 FLYKDQHGSYUIMI-UHFFFAOYSA-N 495.593 5.014 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5cc(F)ccc5F)n4ccn3n2)cc1 67260705 IPOQGMGJHFWLLP-UHFFFAOYSA-N 465.529 5.793 0 40 JKAB CC(C)c1ccccc1NC(=O)Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O 67289162 FESGADZFIIJZHG-UHFFFAOYSA-N 493.361 5.090 0 40 JKAB O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@@H](c5nc6cc(C(F)(F)F)ccc6[nH]5)[C@@H]3O4)ccnc2N1 68764562 NGFFVZQXSRKHBM-YPAWHYETSA-N 478.430 5.296 0 40 JKAB CCc1c(Br)c(N)c(Br)c2nc(-c3ccc(C(C)(C)C)cc3)oc12 73642710 OGDKYBOROWCWMJ-UHFFFAOYSA-N 452.190 6.462 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)Cc5cn[nH]c5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 95949908 VZTPGUKTGYGPEQ-JWKSFHFVSA-N 492.748 7.398 0 40 JKAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2ccccc2OCCc2ccccc2)CCO1 96117723 QGARGWRPVRKNOW-NTKDMRAZSA-N 493.629 5.115 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(C)cc4C)C3=O)o2)cc1 96254754 GJRTVCXDJOKODP-OEAKJJBVSA-N 461.539 5.977 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@H](C4)[C@H]23)cc1 101113229 DPGGBJAWSFEQMS-LVWQONQHSA-N 494.638 5.115 0 40 JKAB COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102329320 UOSUWXZXOBIBSY-LNMJFAINSA-N 455.576 5.185 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C1=O 102731604 TUEBVZMUJOZKPU-BHIFYINESA-N 453.325 5.353 0 40 JKAB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102759286 XYZIWRRLWQCUOS-ZONZVBGPSA-N 486.568 5.098 0 40 JKAB CSc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)c1 104258937 QNLPEBIMOMVAJU-QTGCHDBNSA-N 492.038 5.360 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(F)cc3)cc2Br)cc1Cl 107976177 KNBVNBAWFTYOEK-UHFFFAOYSA-N 477.761 6.180 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)C2=O)cc1C 113626703 MEYJGDGBTRIFHY-JOCHJYFZSA-N 499.419 6.287 0 40 JKAB C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@H]12 139012636 FAMMXHVRIDWTLU-YXKFXFPPSA-N 477.775 5.401 0 40 JKAB CC(C)N(CCCCOCC(=O)OC(C)(C)C)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 147353720 TUQMNTRUQSTQNJ-UHFFFAOYSA-N 475.633 6.164 0 40 JKAB in-vitro CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222652290 DASXSBCJVVYURS-NRFANRHFSA-N 485.452 5.698 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 222786981 FIDNDBUJFJJHJM-IBGZPJMESA-N 471.812 5.358 0 40 JKAB COc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1OC 223016726 JOYQNUWVONOKQU-MRXNPFEDSA-N 495.447 5.275 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)ccc2Cl)cc1C 223183849 HLGLVPMUFBYVNB-GOSISDBHSA-N 483.033 5.737 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c1 223316966 FNTADRLFYRWESO-UHFFFAOYSA-N 498.988 5.241 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccco1 223356922 IISARGGMMZCVCQ-VXKWHMMOSA-N 479.403 5.401 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 223396527 UVWLSIHESRPLSH-VWLOTQADSA-N 479.020 5.112 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 223527792 MSKMBGZRFOMCCM-QDPGVEIFSA-N 491.075 6.054 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1C 223545765 UNWLBNZWBKZILU-RUZDIDTESA-N 493.445 5.076 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 223599073 MNXBPEFRKURVIP-QFQXNSOFSA-N 495.088 5.987 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 224158794 YJMGTAJYVOGDBC-DEOSSOPVSA-N 491.072 5.887 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c(C)c1 224224312 VBCJHOAKWLMHOA-HHHXNRCGSA-N 486.656 5.545 0 40 JKAB Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)ccc1Cl 224413043 HWSWVGFDDHXDPC-MRXNPFEDSA-N 485.839 5.524 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1COCC(C)C 224455174 CNWIFJHTSXKEAK-UHFFFAOYSA-N 451.950 6.005 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224476667 SCNDFUOFNKGAPM-IBGZPJMESA-N 476.231 5.786 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)c1 224540262 OPZDWNZKEKUFFG-RPWUZVMVSA-N 494.542 6.077 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 224632764 WLNADNNIZWNMRE-QGZVFWFLSA-N 451.394 5.094 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1Cl 224705288 PTLCISZBNVYGSX-AWEZNQCLSA-N 486.237 5.240 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224757364 TXSNIVQPSHSQCS-FQEVSTJZSA-N 499.493 5.981 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 224776657 KYLZWBPFXPTLKB-JOCHJYFZSA-N 481.489 6.055 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)c(OC)c1 224823550 HBQFOXHQTCKYNE-RPBOFIJWSA-N 456.571 5.067 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 224844651 WJZQHWGHASYIKC-OAQYLSRUSA-N 469.840 5.769 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1 224907840 OJFYEROVAIMQQS-IZZNHLLZSA-N 472.589 5.896 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)ccc1F 224910917 HDFMPWMLAILVIJ-RPWUZVMVSA-N 473.529 5.664 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224946034 VFUSWLJBZBOVPZ-CYBMUJFWSA-N 492.230 5.623 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224970741 GZZQIONREPGSDQ-XMMPIXPASA-N 475.098 5.834 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cc(Br)cs2)N1CCCNc1ccccc1 225034565 JPTMEOIOICXZMP-UXHICEINSA-N 473.465 5.380 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 225036194 WPFRMYQMEKUMNQ-AREMUKBSSA-N 466.691 5.793 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 225037119 MTCLMOYNRQMAFA-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)n1C 225126176 QDWCFOYVGVRETK-YADHBBJMSA-N 468.026 5.154 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 225151598 DVDPESUXQZEWSR-QGZVFWFLSA-N 463.018 5.437 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 225282764 UPMGWFDXUANYJX-NRFANRHFSA-N 467.462 5.809 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225676099 HMTBTTVXZWPWAP-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1)S(C)(=O)=O 225745443 AHTMOFFPZGCMMC-UHFFFAOYSA-N 492.626 5.040 0 40 JKAB COc1cc(N)cc(Br)c1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 227147736 YUERHUMDDFHEDZ-UHFFFAOYSA-N 456.123 5.859 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@]2(N=C(c3ccccc3)OC2=O)[C@@H]2c3ccccc3C=NN12 253487589 MDWKFJXQRZSVAR-GKDWDKOASA-N 497.554 5.169 0 40 JKAB Cc1ccc(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(OCc2cccc(Cl)c2)c1 257247709 JACPPJQCNVJJRC-UHFFFAOYSA-N 472.006 5.644 0 40 JKAB C[C@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3c(F)cccc3Cl)ccc2O1 257298839 RNLUYPTUXJMUBT-SANMLTNESA-N 485.914 5.282 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)sc2c1CCC2 408575410 LAUGJEVIRNCLIT-UHFFFAOYSA-N 472.031 6.612 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl 408592089 NTLZDAHRSPXILO-UHFFFAOYSA-N 472.994 5.590 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)Cc2ccc(Cl)cc2)cc1 408612596 SWEQFPDBQKYJCX-UHFFFAOYSA-N 463.043 5.068 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)O)n[nH]1 408632584 JSFWFZQUSYJSPE-ODLFYWEKSA-N 497.916 5.310 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)O)n[nH]2)c1 408634855 XHOASRNDDQVOKN-NDENLUEZSA-N 483.933 5.620 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cc(C)ccc3C)cc2)c1 408648653 XRSNPDORJAPKFB-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB O=C(COC(=O)CCC(=O)Nc1cccc2ccccc12)Nc1ccc(Oc2ccccc2)cc1 408666486 ZSFPNGXQWASLRM-UHFFFAOYSA-N 468.509 5.533 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1cccc(Cl)c1 408669010 VPCRGXIYHORMGV-UHFFFAOYSA-N 477.266 5.303 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 408673182 ZGIWLOVJXCVQNQ-UHFFFAOYSA-N 488.927 5.527 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3F)c(Cl)c2)C(=O)N1Cc1ccc(Cl)cc1 408870147 SACLIUUDONRVDP-UUYOSTAYSA-N 488.367 6.948 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)C(=O)O2)cc1 409008727 CFGMDHHJANZNKT-UUYOSTAYSA-N 498.362 6.324 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccccc1Cl 409074304 YZIAHYVZLWSALU-WOJGMQOQSA-N 452.359 6.027 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(Cc3ccc(Cl)cc3Cl)c12 409132352 ZLWPODGWCAGVHH-FBHDLOMBSA-N 473.425 7.004 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O 409154981 LAJDMRAQNZPAIS-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 409169786 ZZIFRSLZVJFFQT-MHZLTWQESA-N 473.403 7.668 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C(=O)N1c1ccc(Cl)cc1 409174435 TZRRKRLXYLFALE-BUVRLJJBSA-N 472.903 6.309 0 40 JKAB CCC(=O)Nc1cc(OC)c(C(=O)O[C@H](C(=O)c2ccc(C)cc2)c2ccccc2)cc1Cl 409178273 KHMFZNZOPDQVND-VWLOTQADSA-N 465.933 5.787 0 40 JKAB Cn1c(-c2ccc(Cl)cc2)c(-c2ccccc2)s/c1=N\C(=O)c1cccc(Br)c1 409204877 CZYGXIIDOGXJMS-RWEWTDSWSA-N 483.818 6.578 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3cccc(Cl)c3C)cc2Br)c1 409255447 KPBZKNJRMBMEKP-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2cccc(Br)c2)C1=O 409343497 HUSGZCBUTIYDNZ-LICLKQGHSA-N 497.208 5.847 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1Br 409356334 MIZHJZZAXZWQKY-ODLFYWEKSA-N 494.794 5.811 0 40 JKAB COc1cccc(C(c2c(-c3ccc(C)cc3)n[nH]c2O)c2c(-c3ccc(C)cc3)n[nH]c2O)c1OC 409371955 NBRUAYHEGBPQMM-UHFFFAOYSA-N 496.567 5.692 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1OCC(C)C 409374550 SPPIESQAIRSOEN-QRVIBDJDSA-N 496.629 5.720 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 409388945 OFWQBQUWJWOXRF-UHFFFAOYSA-N 489.012 5.434 0 40 JKAB CCn1cc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)c(C2CC2)n1 643567214 VEVILMHJRCUMHP-IZZNHLLZSA-N 483.660 5.272 0 40 JKAB O=C(CCc1ccccc1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643581923 FSLNGKMBJQTDSE-LJAQVGFWSA-N 476.620 6.264 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(C(=O)c2ccccc2Br)Cc2ccccc21 2037884945 KTADAWRBMVOJDA-UHFFFAOYSA-N 471.439 6.045 0 40 JKAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3ccccc3Cl)CCCC[C@H]12 2037981131 WHAHGPZATXRMBU-JWQCQUIFSA-N 457.014 5.025 0 40 JKAB COc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3ccc(C)c(C)c3)n2-c2ccccc2)cc1 648175 HXXWXUAPKWHDIU-FQEVSTJZSA-N 488.613 5.591 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c1 666595 JSZUTVLXDXURNE-UHFFFAOYSA-N 461.612 5.284 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3n2)cc1 678286 UTGJXIDHYYIJSL-UHFFFAOYSA-N 479.323 6.248 0 40 JKAB CC[C@@H](COC(=O)Nc1ccc(C)cc1)N1C(=O)CS[C@H]1c1ccc(Cl)cc1Cl 837052 OCSVIOFGWGIFOL-JXFKEZNVSA-N 453.391 5.903 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1 863633 PKZGFMGPSQGLOU-UHFFFAOYSA-N 460.559 5.072 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2-c2ccccc2)c1C 924628 NMNLFCKSLMBQSL-UHFFFAOYSA-N 482.613 5.276 0 40 JKAB Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1 925271 YPHLIHWWLZXBQP-PGRDOPGGSA-N 467.614 5.114 0 40 JKAB O=S(=O)(c1ccc(Br)cc1)N(C1=NCCCS1)c1cccc2ccccc12 1327945 MSCMSIJRZRADEC-UHFFFAOYSA-N 461.406 5.291 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2 1341724 AZIINQIARWDVCC-VWLOTQADSA-N 494.975 5.541 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)OC(C)C)cc2)sc2c1CC[C@H](C)C2 1785219 ABTNIUAERDPGJP-HOTGVXAUSA-N 473.591 5.021 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 1868090 NFRYEQZYHGBRFR-DHZHZOJOSA-N 466.320 6.427 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1cc(C)cc(C)c1 1944155 BRDAXKVAIIPVML-UHFFFAOYSA-N 488.403 5.989 0 40 JKAB COc1ccc([C@@H](CC(=O)c2ccc(Br)cc2)Sc2ccccc2N)cc1OC 2072384 DLFQCPHXXJCSDT-HSZRJFAPSA-N 472.404 6.155 0 40 JKAB COc1ccc(-c2c(C)s/c(=N\C(=O)c3ccccc3)n2-c2ccc(Br)cc2)cc1 2141405 RTUFAWFRHOVSAA-LCUIJRPUSA-N 479.399 6.026 0 40 JKAB CCOc1ccc(-c2cc(OC(=O)c3cccc(Br)c3)c3c(C)oc(C)c3c(=O)c2)cc1 2155387 GOLJBUFOSHLPJH-UHFFFAOYSA-N 493.353 6.457 0 40 JKAB biogenic CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)COc1ccc2ccccc2c1 2269519 KQBNVKNZKCVOOB-PMERELPUSA-N 470.012 7.394 0 40 JKAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c23)CS1 2346424 QCQNMQAQBIRFOF-UHFFFAOYSA-N 474.051 5.167 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)cc1 2354500 VZIBACFOUZGXNB-UHFFFAOYSA-N 482.993 5.445 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2-c2ccccc2)cc1 2379899 MNJKAHNWMGQPCC-UHFFFAOYSA-N 495.402 5.436 0 40 JKAB CCOC(=O)c1c(C(C)(C)C)oc2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc12 2394878 LKQHEODPHALZRQ-UHFFFAOYSA-N 456.491 5.152 0 40 JKAB biogenic O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Br)c2)N1c1ccc(Cl)cn1 2414793 UHDJPQDYNVGZCD-LJQANCHMSA-N 467.706 5.354 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C[C@@H](c2ccccc2)N3)cc1 2420219 JSLJGINKCOAHFS-GWXORZSJSA-N 451.530 5.085 0 40 JKAB COc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)c1 2420965 IPMSTBLDFFSDDR-JOCHJYFZSA-N 475.570 5.218 0 40 JKAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CN(CCc2ccccc2)c2nc3ccccc3nc21 2428559 GPWXFTGXPBFDPH-UHFFFAOYSA-N 485.396 5.152 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cccc(Cl)c1 2452904 LVJCRNSWHYKLFT-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB COc1cc(/C=C/C(=O)NCCOc2cccc3ccccc23)ccc1OCc1ccccc1 2553810 KDLCQCILNXXQLZ-BMRADRMJSA-N 453.538 5.636 0 40 JKAB CCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 2678321 SIIZMIZMXOEZGP-CQSZACIVSA-N 489.694 5.518 0 40 JKAB Cc1c(NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C 2753495 JIBCUCCMJCZOEX-UHFFFAOYSA-N 490.607 6.150 0 40 JKAB CCCCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 2886628 CWTPQBXXTSYCEP-UHFFFAOYSA-N 450.409 6.536 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 3003839 AYSBESHBMLFPEY-DEDYPNTBSA-N 465.864 5.442 0 40 JKAB O=C(Nc1ccccc1)N[C@@H](CC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3110419 ODUNBMWRFSJVRC-HNNXBMFYSA-N 454.568 6.127 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)c3ccc(Br)o3)cc12 3191221 XXYXFKVEXZRGGF-UHFFFAOYSA-N 455.260 5.851 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2CCCC[C@H]2C)nnc1-c1ccc(C(C)(C)C)cc1 3263222 AJXIYWIHEBJUKL-HXUWFJFHSA-N 462.663 6.033 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n(-c3ccccc3)c(=O)c2c1C 3267400 HTSUFMXSKAUBMN-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB O=c1c2c(-c3ccccc3)csc2nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccccc1 3267406 DXWMFIRQJHDISA-UHFFFAOYSA-N 495.456 7.713 0 40 JKAB CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1 3271203 GJXAKLKYOOJHGB-UHFFFAOYSA-N 474.582 5.087 0 40 JKAB Fc1ccccc1-c1nnc(SCc2csc(-c3ccccc3)n2)n1CCc1ccccc1 3271496 NAQBPSACRHWGMZ-UHFFFAOYSA-N 472.614 6.743 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccc(Cl)cc1Cl)N1C(=N2)C=Cc2ccccc21 3290183 SUUDYITUNDKJCR-VWLOTQADSA-N 491.809 7.807 0 40 JKAB COc1cccc([C@H]2c3c(C)nn(-c4ccc(Cl)cc4)c3N=C3N(c4ccccc4)N=NN32)c1 3328398 MTCQAYMOFRLUMR-QHCPKHFHSA-N 469.936 6.038 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)c3cc4ccccc4cc3O)ccc21 3335951 RIALWPXIXWUXEF-QGZVFWFLSA-N 452.510 5.857 0 40 JKAB CCC(CC)n1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc2c(c1)CCC2 3395353 OWESVRDRTLXGIG-UHFFFAOYSA-N 485.053 6.091 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)c3ccccc3n2)cc1 3409034 DUAJFNSTHQNWAE-UHFFFAOYSA-N 499.592 5.045 0 40 JKAB CO[C@H]1C[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@H](C)C1=O 5014959 KGBLDPDOHCHVMI-BRBVVZNYSA-N 456.755 8.082 0 40 JKAB O[C@H]1C[C@H]2CCCC[C@@H]2C[C@@]1(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 5385376 AIBSLSNLTJLQEI-DLQYFKQDSA-N 458.598 5.993 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1OC 5946091 ULGHZNFXEIRYCK-UHFFFAOYSA-N 491.613 5.530 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1Cl 6280540 AIZLJQLFYZFEFE-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CCn1c(S[C@@H](C)C(=O)N(c2ccccc2)c2ccccc2)nnc1-c1ccccc1OC 6878519 WQSAWWWHAVOBHU-IBGZPJMESA-N 458.587 5.819 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(C)cc3C)cc12 8439049 ZACSPLZTKCYVMI-UHFFFAOYSA-N 491.565 5.570 0 40 JKAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 8612602 HGQCMQITCKMHNM-QHCPKHFHSA-N 458.514 5.580 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccc(Cl)cc3)CC2=O)c(C)c1 8752786 LEFHOUWNSTXRLH-OAQYLSRUSA-N 474.004 6.296 0 40 JKAB Cc1ccc(C)c(Cn2c([C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)nc3ccccc32)c1 8752870 RBTPPBKQSKGUMW-FQEVSTJZSA-N 463.503 6.241 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N[C@H](C)c2ccc3c(c2)CCCC3)cc1 8762966 DGGQTYFITYCABS-UXHICEINSA-N 471.601 5.504 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc12 8765808 ZCUBPYCAYOBFQD-UHFFFAOYSA-N 497.956 5.607 0 40 JKAB CCOc1ccccc1N1C(=O)N2C[C@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789248 DBBILKSAEHCDTR-OLILMLBXSA-N 481.552 5.405 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1F)c1ccccc1F 8810678 JTEWUQVXOJXCBP-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB CC(C)(C)c1ccccc1NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 8825976 HCHYUJZYZSBUST-UHFFFAOYSA-N 476.686 6.414 0 40 JKAB CC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(CCC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 8836648 FGRCPBYGGCGXPN-VWLOTQADSA-N 495.435 6.808 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccccc2)oc2ccccc12)c1cc(-c2cc(Cl)ccc2O)n[nH]1 8845660 UTLAPEMOLLHOMQ-UHFFFAOYSA-N 472.888 5.687 0 40 JKAB CC(C)n1ncc2c(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)cc(C3CC3)nc21 8861348 ZARXLXSTGIGFTC-UHFFFAOYSA-N 455.566 5.127 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2Cl)cc1OCCC 8867905 MNHMIEGGZMOKHQ-HNNXBMFYSA-N 459.930 5.374 0 40 JKAB COc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4cccc(SC)c4)C3)nc3ccccc32)cc1 8871491 UYEYQJPKNITWHY-HXUWFJFHSA-N 487.625 5.756 0 40 JKAB O=C(NCc1ccccc1)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1 8873380 GYIOZUPIWOPMDA-TURZUDJPSA-N 499.574 5.022 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)c3)oc2c1 8899548 MQSPXQYDRGIVFC-UHFFFAOYSA-N 489.786 7.398 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccccc1-c1nc2ccccc2s1 8920616 NAZXIFGISYVULM-JLHYYAGUSA-N 465.372 6.386 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4cccc5ccccc45)c3)o2)cc1 9062245 QLQLRGZKSDDJIQ-UHFFFAOYSA-N 464.481 5.403 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1ccc(Br)cc1 9075333 RQHFDMPZWSUWKG-UBFVSLLYSA-N 499.364 5.653 0 40 JKAB CCC1=NN(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2cccc(Cl)c2C)c2ccccc21 9075523 XCLUSNMVAHRALE-SANMLTNESA-N 475.017 6.549 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1)Nc1ccc2cn[nH]c2c1 9123856 MOMPAAIDPIEGGM-UHFFFAOYSA-N 495.395 5.848 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2ccccc2Cl)cc1 9308188 ZWVPBUPKAHQNDA-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB Cc1cccc(NC(=O)CSc2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)c1 9344688 KUKKWSPQQCZPHS-UHFFFAOYSA-N 479.049 6.695 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1 9345215 QBOOXNGWAYVOBG-UHFFFAOYSA-N 471.973 5.867 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2ccccc2O[C@H]1c1ccc(C)cc1 9462282 WBOAMTGUEDOYIL-RPBOFIJWSA-N 452.583 6.177 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nc2ccc(F)cc2s1 9514487 QQUVPKDTOLVAOL-IBGZPJMESA-N 453.926 5.589 0 40 JKAB COC(=O)CCSc1nc(N)c2c3c(sc2n1)[C@@H](c1ccccc1)S[C@H](c1ccccc1)C3 9542122 YEDPHKJUGJXULD-GHTZIAJQSA-N 493.679 6.049 0 40 JKAB Fc1ccc(N2CCN(c3nc(Nc4cccc(F)c4)c4cnn(-c5ccccc5)c4n3)CC2)cc1 9573587 RLZISCIPZCSWPO-UHFFFAOYSA-N 483.526 5.164 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccc(Br)cc2c1NC(=O)C1CCCCC1 9659838 XHIZVIUAJDTURQ-UHFFFAOYSA-N 460.755 6.599 0 40 JKAB biogenic COc1cc(C(=O)N2CCN(c3ccccc3F)CC2)cc(Br)c1OCc1ccccc1 9662022 KAQRXPIZRKVVGF-UHFFFAOYSA-N 499.380 5.138 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2)N(c2ccc(Br)cc2)C3=O)cc1 9679076 PSYWNNWDWLMOMM-XMMPIXPASA-N 474.358 5.988 0 40 JKAB CCOc1cc(CN[C@H](C)c2cc(F)c(Cl)cc2Cl)cc(Br)c1OCC(N)=O 9712602 OPYSLVDTKZRQKD-SNVBAGLBSA-N 494.188 5.009 0 40 JKAB COc1cc2nc(SCc3cccc(Cl)c3)n3nc(-c4ccccc4)nc3c2cc1OC 9838592 ALLYXSBRUYFHIX-UHFFFAOYSA-N 462.962 5.907 0 40 JKAB C[C@H](Nc1nc(Nc2ccccc2F)nc(Nc2ccccc2F)n1)C(=O)Nc1ccccc1F 9933770 YPXKIQHHCUYYHE-AWEZNQCLSA-N 479.466 5.215 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@H](C)C(=O)Nc3cccc(Cl)c3)n2)cc1 10059942 PHRPRGOPARLQGC-GOSISDBHSA-N 487.995 6.068 0 40 JKAB O=C(Nc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1)c1sc2ccccc2c1Cl 10060070 WNFPVPDAAKUKNB-UHFFFAOYSA-N 497.428 7.927 0 40 JKAB O=c1cc(-c2ccccc2)[nH]c(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)n1 10493692 XVSVNEAIJFRLAM-UHFFFAOYSA-N 457.942 5.750 0 40 JKAB Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)C2c3ccccc3Oc3ccccc32)[nH]c(=O)c1C 11854992 NWZNYJMHHQILST-UHFFFAOYSA-N 495.564 5.177 0 40 JKAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c12 11865484 XPVKOPSUFZTQPM-FQEVSTJZSA-N 465.546 5.095 0 40 JKAB biogenic CCN(CC)CCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(OC)ccc(Cl)c2s1 12345268 KWKAUABRTIKBLI-UHFFFAOYSA-N 485.993 5.053 0 40 JKAB C[C@@H](NC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2)C12CC3CC(CC(C3)C1)C2 12542192 SOPQLEUSDXUFKI-VHHUBUANSA-N 479.668 6.128 0 40 JKAB O=c1/c(=C/c2ccccc2)sc2n1[C@H](c1ccccc1)C1=C(N=2)/C(=C/c2ccccc2)CCC1 12561458 PYQNIOYPGFEFOQ-BKAVNFTESA-N 460.602 5.483 0 40 JKAB CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CSc1ccc(C(F)(F)F)cn1 12608747 LGDNGMMVDSVKCN-OAHLLOKOSA-N 453.530 5.075 0 40 JKAB CCOC(=O)C1CCN(Cn2nc(-c3ccc(C(C)(C)C)cc3)n(-c3ccccc3)c2=S)CC1 12656207 DCHDMMPLIBCZLJ-UHFFFAOYSA-N 478.662 5.600 0 40 JKAB COc1ccc2nc(NC(=O)CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)sc2c1 12701948 CGEUQQJFXLAHLD-UHFFFAOYSA-N 485.594 5.555 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N[C@H](C)c3ccccc3Cl)CC2)c2ccccc12 12776367 LGQMVHYXNXIDLS-QGZVFWFLSA-N 450.966 5.231 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3Cl)n2C[C@H]2CCCO2)cc1 12788440 QYDRWCKAPRIDNP-LJQANCHMSA-N 487.025 5.134 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)C[C@@H](CC)CC4)cc1 12858089 MRPJYYSWXXUZDD-LBPRGKRZSA-N 491.535 5.841 0 40 JKAB COc1ccc(NC(=O)[C@H]2CSc3c(sc(=O)n3-c3ccccc3)[C@H]2c2ccccc2)cc1 12861633 RMQSCOHWOLYJQI-VXKWHMMOSA-N 474.607 5.400 0 40 JKAB CC(C)CCN1CC(=O)N2C[C@@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12872878 VXROSZNFMDZMPW-FNZWTVRRSA-N 494.433 5.008 0 40 JKAB biogenic O=C(Nc1ccc(Cl)cc1)c1nnc(/C(Cl)=C/c2ccc(-c3ccc(F)cc3)o2)s1 12934609 OEDYZGLDWLOFJR-BOPFTXTBSA-N 460.317 6.580 0 40 JKAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1nnc(-c2cccs2)o1 12983500 TWSYOFWVDKBOCH-JSGCOSHPSA-N 474.995 5.194 0 40 JKAB CCc1ccc(-n2c(-c3ccncc3)nn(CN(C)Cc3ccccc3Cl)c2=S)cc1 13073798 QFAZWVZHCHPWOB-UHFFFAOYSA-N 450.011 5.771 0 40 JKAB CC(C)CCOc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2O)cc1 13129411 HFXGBNYVKNORDK-UHFFFAOYSA-N 488.993 5.524 0 40 JKAB Cc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Nc1ccc(F)cc1 13145669 PCMHGPOMZNMXGQ-WUXMJOGZSA-N 478.467 5.606 0 40 JKAB Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c(C)c1 13502635 SWILBXUEZKWRFQ-UHFFFAOYSA-N 486.641 5.718 0 40 JKAB COc1ccc(-n2nc(C)c3c2N=C(O)C[C@H]3c2ccccc2OCc2ccc(F)cc2)cc1 13570855 GFOASFGJHHKCPE-QHCPKHFHSA-N 457.505 6.031 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OCc2ccccc2Cl)cc1)c1ccccc1 13684817 AZMZCLXAWRGECW-HXUWFJFHSA-N 484.983 6.662 0 40 JKAB COc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 13768982 LDXVWFULKHKEMT-PNTFMKQHSA-N 493.431 5.317 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)c1 13769066 QZLFTQAMPABJGM-BWKNWUBXSA-N 495.373 5.717 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 13842713 JWODURXGHBLLOT-UHFFFAOYSA-N 478.540 5.750 0 40 JKAB Cc1ccc(-c2nn(Cc3cccc(F)c3)c(-c3ccc(C)c(C)c3)c2Br)cc1C 13960652 XFQLSQFVXXMGLA-UHFFFAOYSA-N 463.394 7.401 0 40 JKAB CCCN(CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)Cc1nnc(-c2cccs2)o1 14254413 MBIVGRSXXIGUEW-KRWDZBQOSA-N 481.647 5.026 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1C 14272753 DJFYMRNFJGOZRM-UHFFFAOYSA-N 450.542 6.266 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1Cl 14278694 ICWJBFWZMXWFNE-UHFFFAOYSA-N 485.194 7.727 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@H](C)C(=O)Nc3cc(Cl)ccc3Cl)cccc2c1=O 15043585 SRRNYYBNQDVCRK-OAHLLOKOSA-N 496.346 6.259 0 40 JKAB FC(F)Sc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2C2CCCCC2)cc1 15910631 XUBFSNPJCNGWIW-ROMGYVFFSA-N 451.007 7.922 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)CN3CCC[C@H](C)C3)sc3c2CC[C@H](C(C)(C)C)C3)c(C)c1 15946563 AJQGTBLRFBMPQT-FPOVZHCZSA-N 495.733 6.439 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c(C)cc(NS(=O)(=O)c3ccc(F)cc3)cc12 16807667 BVWLPPNIAFITMS-UHFFFAOYSA-N 496.560 5.373 0 40 JKAB Cc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3c2cnn3-c2ccccc2)cc1 17042431 QHDSJZPLDYDRMB-UHFFFAOYSA-N 479.563 5.333 0 40 JKAB Cc1cccc(Nc2nnc(-c3ccc(C)c(CN4C(=O)c5ccccc5C4=O)c3)c3ccccc23)c1 17160153 GKTYSISLTHRPBP-UHFFFAOYSA-N 484.559 6.453 0 40 JKAB O=C(NC[C@H]1CCC[C@@H](CNC(=O)Nc2cccc3ccccc23)C1)Nc1cccc2ccccc12 18032489 YYOPKGFDJRELPV-SZPZYZBQSA-N 480.612 6.743 0 40 JKAB Cc1cccc(CN2C(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)n3c2nc2ccccc23)c1 19819438 NZSUXDGDFRCWRO-JOCHJYFZSA-N 478.474 5.480 0 40 JKAB CCc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 19856109 FAHPJVJBKGWUEN-UHFFFAOYSA-N 463.386 5.390 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2ccccc2Br)o1 19929281 KPFHGZQJWJYNOQ-UHFFFAOYSA-N 468.760 5.104 0 40 JKAB CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 20134815 ARBOYSYJLDCKLR-RPBOFIJWSA-N 498.608 5.263 0 40 JKAB Cc1ccc(SCCNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 20234562 MTMICSMZZICGOS-UHFFFAOYSA-N 489.062 5.061 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(F)cc1 20449535 VBMBVHICDYMBPG-HNNXBMFYSA-N 458.942 5.180 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 20459848 DZSPNHRCIWFLBT-JOCHJYFZSA-N 472.994 5.554 0 40 JKAB COc1ccc(CSCC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 20486133 NVTPQORSUIEIGI-UHFFFAOYSA-N 462.615 6.117 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20491979 KDJAULMJVBYBRP-UHFFFAOYSA-N 469.777 5.378 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCC[C@@H](c2nc3ccccc3s2)C1 20744642 VEFWCJOAIHRSIE-ZUOKHONESA-N 470.392 5.545 0 40 JKAB CSc1cccc(C(=O)N(CCCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)c1 20801509 LQRRUFQNWLCVJQ-UHFFFAOYSA-N 476.067 5.349 0 40 JKAB CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1 21319437 WBHBGRDABPJQLP-UHFFFAOYSA-N 460.905 5.005 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 21580523 UNZADNRAJYNXEW-UHFFFAOYSA-N 468.365 7.012 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)sc2c1CCCC2 21595987 HGSGDEYOZAPUPE-FYWRMAATSA-N 480.611 5.590 0 40 JKAB Clc1ccc(COc2cccc(CNCCSc3nnnn3-c3ccccc3)c2)c(Cl)c1 22107886 GXSQWSPRHLTNNG-UHFFFAOYSA-N 486.428 5.430 0 40 JKAB CC[C@H](C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22255948 GGVCXRVQGSHMTB-FPOVZHCZSA-N 467.013 5.742 0 40 JKAB C[C@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 22429883 BMLOYMFKTJIING-HNNXBMFYSA-N 481.376 5.205 0 40 JKAB COc1ccc(-c2cc(NC(=O)[C@@H]3CCCN(C(=O)c4ccc(F)cc4)C3)ccc2OC)cc1 25346810 LXZUGBDATYIGJQ-HXUWFJFHSA-N 462.521 5.001 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)c(Br)c1 26090078 LRRQBBKAFRXNRD-UHFFFAOYSA-N 486.416 5.249 0 40 JKAB Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)[C@@H](C)n1nc(C(F)(F)F)c(Cl)c1C 28230289 CLCDAGLGSBHNRI-GFCCVEGCSA-N 492.304 5.718 0 40 JKAB O=C(NCc1ccc(Cn2ccnc2)cc1)c1ccccc1CSc1nc2ccccc2o1 30216835 IPFFUDXGVSMLKP-UHFFFAOYSA-N 454.555 5.295 0 40 JKAB CC1=C[C@@H](CNCc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(Cc2c[nH]c3ccccc23)o1 30883027 DBIAMUOHMBNKIC-FXSPECFOSA-N 469.633 5.724 0 40 JKAB biogenic,in-vitro CCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1 32114996 KFWFSDIMGFVPJV-UHFFFAOYSA-N 473.554 5.519 0 40 JKAB CCc1ccccc1NC(=O)Cn1cc(-c2nc(-c3ccc(Cl)cc3)no2)c(=O)c2ccc(C)nc21 33284060 KAESOKSKLSVTEK-UHFFFAOYSA-N 499.958 5.276 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)Nc2ccc(C)cc2)cc1Cl 33504154 HKURYJGNBVEFNG-MOSHPQCFSA-N 498.029 5.834 0 40 JKAB O=C(COc1ccccc1F)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@H]1c1cccs1 33857082 YHXRHIJYBLKGKK-YPODGNFJSA-N 452.576 6.151 0 40 JKAB CC1=NN(Cc2ccccc2Cl)C(=O)[C@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@H]12 34859879 LNMNQAQWQRXAOG-RPLLCQBOSA-N 474.008 5.154 0 40 JKAB Cc1ccc(C)c(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1 35125479 GXWRVVARXRZEOQ-UHFFFAOYSA-N 466.647 5.176 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(Cl)c1)C(c1ccc(F)cc1)=N2 35372718 BODFEQFCHLVHSZ-UHFFFAOYSA-N 476.980 5.003 0 40 JKAB Cc1noc(-c2ccccc2)c1C(=O)Nc1nnc(SCc2cccc3ccccc23)s1 35671344 GNDKRNBWENQLFD-UHFFFAOYSA-N 458.568 6.199 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3ccc(F)cc3)no2)n1-c1ccc(F)cc1 45939284 YQFUGYGTZCGAGA-UHFFFAOYSA-N 454.483 5.068 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)CC2)cc1 57317170 ATLRLFXQONHILP-UHFFFAOYSA-N 484.383 5.217 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)cc(C)c2)cc1 57488158 LESMCGOXQIUGKN-UHFFFAOYSA-N 465.600 5.194 0 40 JKAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2cccc(Cl)c2)nc2ccsc2c1=O 57488833 RMQLTTGDALTWJI-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB COC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(C=CC(c3ccc(C)cc3)=NN2c2ccccc2)S1 59122809 CYYGOQLNMFXNIE-MHZLTWQESA-N 468.582 5.478 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1 59417614 XQGLVRGOXVKFLA-UHFFFAOYSA-N 486.662 7.304 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccccc3Cl)sc2c1)[C@H]1CCCC[C@H]1C(=O)O 59478030 UQWUMXVDXAFAAL-JKSUJKDBSA-N 461.008 6.072 0 40 JKAB CS(=O)(=O)Nc1ccc2nc(SCC(=O)c3ccc(-c4ccccc4)cc3)sc2c1 59497907 ZMZGKPHRLGCMJV-UHFFFAOYSA-N 454.598 5.310 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(c2ccc3[nH]ccc3c2)[C@@H](C)CC(C)C)ccc1OC 62595296 DRENMVMXMAMHQY-IBGZPJMESA-N 485.650 5.288 0 40 JKAB Cc1ccc(C(=O)CSc2nccn2-c2ccc(C(=O)NCc3cccs3)cc2)c(C)c1 67206556 JIHHMCBYXIXODG-UHFFFAOYSA-N 461.612 5.456 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2ccc(Cl)cc2)c(C)c1 67335206 JMSLOOQRCFVWPO-UHFFFAOYSA-N 498.073 6.010 0 40 JKAB CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@H]5[C@@](C)(CO)[C@H](O)CC[C@]45C)CC3=CC[C@@H]12 67913006 MRQRSMCZZRLXJG-AGTZBQNOSA-N 474.726 5.083 0 40 JKAB biogenic O=C(NCCc1ccncc1)c1cc2ccc(-c3ccc(C(F)(F)F)cc3)cn2c1-c1cocn1 96155512 WHQBCZVATXWGFS-UHFFFAOYSA-N 476.458 5.648 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(Cc4ccc(Cl)cc4)[C@@]2(C)Oc2ccccc23)c(C)c1 101353173 CYHUDTKBIPRGHP-DXBVXKBHSA-N 492.044 5.752 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)Nc5nc6cc(Cl)c(C)cc6s5)(C4)C2)C3)cc1 102078570 QIPPEQJELMNTSI-NNKNXWDPSA-N 451.035 7.043 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c1 102984125 IOCMFEBLMYHIKX-RBTNQOKQSA-N 498.689 5.834 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103031979 BSUDOZZKUSJKRF-VZHLBOQGSA-N 481.445 5.278 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)CC(C)C)[C@@H](c4cccnc4)C3=C(O)C2)cc1 103896758 IUAWZHWRSSCMOP-CHJDUVSTSA-N 481.596 6.686 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)/C=C/c1ccccc1 105301139 LULHSQHFOAPDAQ-ODKXKJDISA-N 490.665 8.166 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1 106680753 HNTVWFBOZGBBIH-HAHDFKILSA-N 479.985 6.554 0 40 JKAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N(Cc1ccccc1)Cc1ccccc1 107590660 BUVADPRZAIACLB-NDEPHWFRSA-N 498.648 5.470 0 40 JKAB Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)ccc2o1 107790359 WGUFNYJLDYTJGX-UHFFFAOYSA-N 498.520 6.098 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)ccc3Cl)nc2c1 107795084 UEDJBYVZEYEBHI-UHFFFAOYSA-N 456.929 7.586 0 40 JKAB Cc1ccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)s1 108423200 YZKGDFUQTKAHJE-UHFFFAOYSA-N 456.571 5.636 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc(OC)c1OC 214820800 JYATXJKKNJPSNZ-RQZCQDPDSA-N 454.331 5.256 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 216361933 AIWQTCNCBVNMPE-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222853526 KSFOZMBYPVTZMT-NRFANRHFSA-N 477.048 6.194 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 222950744 ZLWFCEUGXLHBCQ-SFHVURJKSA-N 477.468 5.016 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccc2c(c1)CCCC2 223056561 HBLYIONUTGJEOU-SANMLTNESA-N 490.669 6.173 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1 223118476 UUEBXGGGCRNQHF-PKTZIBPZSA-N 482.005 5.998 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 223321118 KCJRYZPWEMYXDR-MRXNPFEDSA-N 485.452 5.699 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 223481881 GXYKQSINKVBKOB-IBGZPJMESA-N 485.839 5.748 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 223836624 WQUPDJIQSGDZRZ-CLJLJLNGSA-N 490.028 6.879 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccc(Cl)cc1 223934910 IWCHSLWVJFDSOA-MRXNPFEDSA-N 497.886 5.528 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1cccc(Cl)c1 224146402 UNLIYUQXLUDIOA-UHFFFAOYSA-N 471.167 7.140 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 224158801 IQKUYTOBAXVKAQ-VWLOTQADSA-N 495.088 5.987 0 40 JKAB Cc1cccc(CN(C(=O)CCSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224228306 BBAKAPICNDLECY-MHZLTWQESA-N 488.697 6.032 0 40 JKAB Cc1ccc([C@H](NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)c2ccccc2)c(C)c1 224301481 HYWBVLPXAWGOPQ-ATWSJQDYSA-N 480.633 6.350 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(OC)c2)o1 224553372 XUUSGQRJHSPAIT-DQEYMECFSA-N 485.565 5.314 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(C)cc1 224590996 BUNVOONBPVPMMG-SANMLTNESA-N 466.622 5.029 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1 224676746 YHJJNRJJTYYKBO-MRXNPFEDSA-N 497.886 5.278 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)c(OC)c1 224798788 LIPZIPLISMJTAA-IZZNHLLZSA-N 485.613 5.078 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C)c2)cc1 224858822 IUVBZSAGXRTMGA-UHFFFAOYSA-N 478.492 5.036 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225050943 VUSKAZOJMONBAB-WUFINQPMSA-N 496.684 5.413 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(C)cc1 225159693 VNCKUHASWKZAHT-XMMPIXPASA-N 473.082 5.997 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(C)cc1 225232903 XEFVDSIOMUDLJR-LJQANCHMSA-N 491.495 5.324 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225351919 AYJMOPSNEMSZRG-XMMPIXPASA-N 491.459 5.801 0 40 JKAB Cc1cccc(-n2c(SCc3ccc(F)cc3Cl)nc3c(-c4ccccc4)c[nH]c3c2=O)c1 225542095 UPRPJWIWUVTNHO-UHFFFAOYSA-N 475.976 6.774 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C(C)(C)C)c1 225546468 JLAHKXJWGXIKTB-RPBOFIJWSA-N 475.662 5.202 0 40 JKAB C[C@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1 225577840 ZFCVJANVTVBFJJ-NRFANRHFSA-N 471.041 5.670 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 225589411 KNBURJCDNKONIT-KSFYIVLOSA-N 499.479 6.088 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 225614370 NGTKWVYCNLICTM-HRAATJIYSA-N 451.394 5.094 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 225618363 SGLHHEUQRXDGLA-VWLOTQADSA-N 479.020 5.228 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1 225711343 RRAGONDEIBOYBY-MRXNPFEDSA-N 497.886 5.384 0 40 JKAB COc1ccc(-c2nnc(NC(=O)COc3ccc4ccccc4c3Br)s2)cc1 225815297 QWKOVOIZBIBRBB-UHFFFAOYSA-N 470.348 5.147 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3c(C)cc(N)cc3Br)o2)c(Br)c1 226756311 HTKOKZWPACBXRR-UHFFFAOYSA-N 464.157 5.923 0 40 JKAB C[C@@H]1CC[C@@H](C)N1[C@H]1CCCN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)C1 245225393 UHEKSDAEVXTPOK-AQNXPRMDSA-N 497.734 5.094 0 40 JKAB Cc1ccc2cc(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(O)nc2c1 253500403 KFVXNDSBXOYGSF-NOZRDPDXSA-N 478.641 5.119 0 40 JKAB COCC(=O)N1CCC2(CC1)CN(Cc1ccc(-c3ccccc3)cc1)C[C@H]2c1ccccc1 257220199 DJYKVELULZPMEU-NDEPHWFRSA-N 454.614 5.208 0 40 JKAB CC(C)C[C@]1(O)CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C[C@@H]1Oc1ccc(F)cc1 257220560 DLFJKGQDSXNSQU-LMSSTIIKSA-N 492.591 5.487 0 40 JKAB Cn1cc(CCCc2nc(N3CCCC[C@@H]3CCc3ccccc3)ncc2C(=O)O)c2ccccc21 257227869 FRHMMOOWYHPJMM-XMMPIXPASA-N 482.628 5.834 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2cc(O)ccc2[C@H]2OC[C@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21 257245576 IQEOXPRXEZVPAE-ZGZOUGAKSA-N 471.638 6.385 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)cc1C)c1ccc(Cl)cc1 408527652 BFIANVLWEPTXIX-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(C(F)F)cc1 408544100 RWWFFHARYPPALA-UHFFFAOYSA-N 484.959 6.180 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(OC(C)C)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 408616033 UZXKJDBZNWCKPS-UHFFFAOYSA-N 452.576 5.452 0 40 JKAB COc1cc(C(=O)Nc2ccc(Br)c(C)c2)cc(Cl)c1OCc1ccccc1 408619593 JQIBFLQTAQRXBW-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)cc2C(C)C)cc(Br)c1OC 408621475 OEHRAXRHDBWVFF-UHFFFAOYSA-N 471.189 5.995 0 40 JKAB CCn1c(S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)O)nnc1-c1ccc(Cl)cc1 408634334 PVEPCODCLDJBJE-MOSHPQCFSA-N 486.380 6.750 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408635741 IBFWBWVSRDRNCO-UHFFFAOYSA-N 474.504 5.013 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)c2)c(C)c1 408649093 XGXYYPGISFTLDS-LJQANCHMSA-N 461.949 5.201 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2ccc(C)c(C)c2)cc1 408693981 GLDWCBYXEMEFDU-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2ccc(C)c(Cl)c2)c1 408696119 WKPFPCKWBCFKQU-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408698008 KYEWLUHBEDVSLF-UHFFFAOYSA-N 473.747 6.155 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)[C@@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1 408737001 KQQDXUAKBKRYES-IRLDBZIGSA-N 485.565 5.050 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3cccc4ccccc34)c(Br)c2)C1=O 408818359 XRRZOFAIBAGAOY-ODLFYWEKSA-N 488.790 6.501 0 40 JKAB O=C1OC(c2sc3cc(Br)ccc3c2Cl)=N/C1=C/c1ccc(Br)cc1 408848885 WWVNUIPAIPAYSL-NTUHNPAUSA-N 497.595 6.424 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(C(F)(F)C(F)(F)F)C[C@@]1(O)C(C)(C)C 408958205 XUACVWKDBLJHLX-XXFAHNHDSA-N 477.257 5.281 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc3ccccc23)N[C@@H]1c1ccc(OC)cc1OC 408993238 VWGCGWTXSYAITC-RUZDIDTESA-N 476.598 5.628 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409052380 DINOOCLHSWTYHX-JAIQZWGSSA-N 466.386 6.417 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCc1ccc(Cl)cc1 409113103 NMFQMQOKSRGZMD-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(F)cc3)n(-c3ccccc3)c(=O)c2c1C 409114737 IZCCOWVQVUTFAY-UHFFFAOYSA-N 467.591 5.578 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)c2ccccc12 409162234 YUNICDFNBLNWKO-UDWIEESQSA-N 454.345 5.847 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2)N1CCN(Cc2ccccc2)CC1 409181370 BRYJDHGMPFOQER-YUFMXMPISA-N 477.652 5.941 0 40 JKAB CCCc1sc(NC(=O)CC[C@@H](O)c2ccccc2)nc1-c1ccc(Br)cc1 409193209 FJNFZTCTLRYKBL-GOSISDBHSA-N 459.409 5.977 0 40 JKAB COc1ccc(OC)c(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(C)cc3)s2)c1 409194887 DWDPYRWJSJHNCQ-UHFFFAOYSA-N 486.593 6.404 0 40 JKAB O=C1S/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N1Cc1ccccc1F 409240445 KTKPNGDSNKSVFD-ZVHZXABRSA-N 460.505 6.204 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)C1=O 409361713 QQACUECLCOZAFK-QQXSKIMKSA-N 495.604 5.981 0 40 JKAB Cc1cc2nc3s/c(=C\c4cc(Br)ccc4OCc4ccccc4)c(=O)n3c2cc1C 409394067 VDNAPPXGJYMCIP-QRVIBDJDSA-N 491.410 5.415 0 40 JKAB Cc1cc(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4cccc(Cl)c4)C[C@H]3C(C)C)c2)no1 585293304 UPAGOJJLXZEXHF-CHZKFRDHSA-N 468.981 6.171 0 40 JKAB Cc1c(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cccc1-c1ccc(OC(F)(F)F)cc1 643551937 SVTWDFQNRIITLK-UHFFFAOYSA-N 490.503 5.353 0 40 JKAB CN1CC2(CCCCc3ccccc3OCC1=O)CCN(Cc1cn(C)c3cc(F)ccc13)CC2 643561641 YCXNPUIETRYVFS-UHFFFAOYSA-N 477.624 5.163 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccccc3OC)CC2)C1 643589119 RTFUJMSRVJYPBC-UHFFFAOYSA-N 478.677 5.825 0 40 JKAB CC(C)(C)[S@@](=O)N[C@H](c1ccccc1)c1ccccc1P(C1CCCCC1)C1CCCCC1 1857795046 IPTFAEDQOSFDCK-LHXZUMEBSA-N 483.702 7.600 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(-c3nnc(SCC(=O)Nc4c(C)cccc4C)n3C)c2)cc1 694093 BKVWFGBVOYVGQT-UHFFFAOYSA-N 485.613 5.390 0 40 JKAB Cc1ccc(-n2c(CNc3ccc(C)c(Cl)c3)nnc2SCC(=O)Nc2ccccc2)cc1 917397 DHKMHRABHKLYAO-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(Br)cc2)cc1C 1100642 JGTMTCNOGVKPOC-QFIPXVFZSA-N 492.373 5.062 0 40 JKAB CCc1cc([C@H](c2ccc(SC)cc2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 1298700 QUHWEHIKEXQOEA-DEOSSOPVSA-N 465.688 5.622 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 1341546 LEPAZOGMYBHTBI-RUZDIDTESA-N 459.546 5.075 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 1345791 XRKDALOFIWSTBS-UHFFFAOYSA-N 470.594 5.546 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nc(C(C)C)nc3sc4c(c23)CC[C@H](C)C4)c1 1375671 LIJIMZLQQIMUHI-AWEZNQCLSA-N 456.633 5.932 0 40 JKAB O=C(c1ccccc1)N1[C@@H](c2ccccc2)[C@@]1(c1ccccc1)C1(c2ccccc2)SCCCS1 1664242 OWEWDXOMHOASRU-KHHFXIDFSA-N 493.697 7.502 0 40 JKAB COc1ccc(NC[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)cc1 1816436 YAHDHFIINGEXPF-MUUNZHRXSA-N 498.626 7.610 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CC[C@H](C(C)(C)C)C2 1918422 DGRIDBWNPJZUSN-AWEZNQCLSA-N 464.425 6.091 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 2050841 ZAYIKUVLCBERQD-UHFFFAOYSA-N 465.695 6.612 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccccc1I 2055619 HJKIYVLYCVHZQU-UHFFFAOYSA-N 474.685 6.005 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](/C=C/c1cccs1)N(C(C)=O)c1ccccc1-2 2103968 JUOSNLMRNCACAJ-SJFMBGHLSA-N 452.605 5.667 0 40 JKAB CC(C)Oc1ccc(-c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)cc1 2107681 FTNVTTJFNTUDLJ-UHFFFAOYSA-N 479.624 6.083 0 40 JKAB Cc1sc(NC(=O)c2csc3c2CCCC3)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 2108011 UBWRRNFBWVKWSP-UHFFFAOYSA-N 452.645 6.313 0 40 JKAB O=C(COc1ccc(Br)cc1Cl)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2178431 GVYCZTBIOQBMQL-UHFFFAOYSA-N 479.157 6.004 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCc4ccc(Br)cc4)c23)CO1 2214971 NAWWUTIEDXFUEV-FQEVSTJZSA-N 481.506 6.709 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)cc1 2240960 XLYGVUCYOIHHSO-DEOSSOPVSA-N 494.374 6.205 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccccc1)CCC3 2250747 KMSKDAPRNNEBGA-UHFFFAOYSA-N 459.423 6.535 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCC(=O)c5ccccc5)nnc23)CCCC4)cc1 2272426 WPFNCTKGKRVMDJ-UHFFFAOYSA-N 486.622 5.257 0 40 JKAB Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 2290717 RDFMHVASBMGLSA-UHFFFAOYSA-N 475.474 5.147 0 40 JKAB Cc1ccccc1-n1c(SCCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2295005 CRNHTLBHMCQNQX-UHFFFAOYSA-N 492.688 7.301 0 40 JKAB Cc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 2326753 YZWZLYFIYBYZIN-NRFANRHFSA-N 458.926 6.114 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1 2340717 PVOHGBJDHLUHJN-UHFFFAOYSA-N 492.048 6.165 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2C[C@H]2CCCO2)ccc1OCCC(C)C 2344901 YCPCMKMNQNMWMA-KBMIEXCESA-N 495.547 5.090 0 40 JKAB CCn1c(SCC(=O)c2cccc(Br)c2)nc2sc3c(c2c1=O)CCCC3 2378686 SWYVXSIYFWRUNT-UHFFFAOYSA-N 463.422 5.094 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)c1 2411111 XKUXQRAPJWUMSJ-IBGZPJMESA-N 452.919 5.442 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 2416917 YZNSBNFDHBNWOP-QHCPKHFHSA-N 480.347 5.896 0 40 JKAB O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 2417624 YLZAOQQMHPQBSD-UHFFFAOYSA-N 450.281 6.709 0 40 JKAB CCc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccccc2OC)CCCC3)cc1 2440496 AWHJJAMOEBNLHR-UHFFFAOYSA-N 489.619 7.234 0 40 JKAB Brc1ccc(OCCSc2nnc(Cc3cccs3)n2C2CCCCC2)cc1 2642777 CGCLBGGGEQHLNC-UHFFFAOYSA-N 478.481 6.369 0 40 JKAB Cc1sc(NC(=O)[C@H](Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)nc1-c1ccccc1 2660087 OMJQIYJIDZBKJI-GOSISDBHSA-N 467.944 6.866 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1cc(-c2ccc(-c3cc(Cl)ccc3Cl)o2)nc2ccccc12 2671001 LCZMTWMMOUDLAG-UHFFFAOYSA-N 493.777 8.374 0 40 JKAB COc1cc2ncc(C(=O)c3ccc(C)cc3)c(N3CCN(c4ccc(F)cc4)CC3)c2cc1OC 2694461 VHIGYYQQFAHKBA-UHFFFAOYSA-N 485.559 5.257 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@@H](CC)C2 2754425 QEQFJBJDVRSDJR-CHWSQXEVSA-N 470.418 6.153 0 40 JKAB COc1ccc(CCn2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1OC 2970093 GMHYLCNWOUWQBA-UHFFFAOYSA-N 495.000 5.285 0 40 JKAB CCOC(=O)c1sc2nc(SCc3ccccc3Cl)n(Cc3ccco3)c(=O)c2c1C 3010466 FLSXBKYDHIOQDB-UHFFFAOYSA-N 474.991 5.530 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(OC)c(Cl)c4)cc3N2)cc1 3011587 OCGZAVYJRUMVLT-LPHOPBHVSA-N 480.874 5.466 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccc4ccccc4c3)n(-c3ccccc3)c(=O)c2c1C 3267441 WBSIQEGLAZGTIG-UHFFFAOYSA-N 471.607 5.948 0 40 JKAB Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc2)cc1Cl 3316496 JENUHMSUPLLDNJ-HXUWFJFHSA-N 463.839 6.084 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)cc1C 3328203 UZQCSSSLJTZVKV-UHFFFAOYSA-N 489.420 5.615 0 40 JKAB O=S(=O)(Nc1ccccc1Cl)c1ccc2oc(Nc3ccc(F)c(Cl)c3)nc2c1 3352224 CVAGNFPBWOMWFG-UHFFFAOYSA-N 452.294 5.818 0 40 JKAB COc1cccc(-c2nc(CC(=O)OCc3csc(CC(=O)Nc4ccccc4C)n3)cs2)c1 3365356 VSLQGGNTBSBPRA-UHFFFAOYSA-N 493.610 5.051 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nn(-c2ccc(C)c(Cl)c2)c(=S)s1 3383390 IAZJLMKHWCGDPN-UHFFFAOYSA-N 451.038 6.519 0 40 JKAB COc1ccc(-n2c(SCc3ccc(OC)c(F)c3)nnc2-c2ccccc2OC)cc1 3385570 ZNLACPGVIGLPOL-UHFFFAOYSA-N 451.523 5.392 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)n2-c2ccccc2C(C)C)cc1 3428063 XFTGJMLBHKQSLO-PMACEKPBSA-N 464.635 5.094 0 40 JKAB CN1CCN(c2nc(F)c(F)c(Sc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2F)CC1 3771004 JBFZZDNRRZFSHH-UHFFFAOYSA-N 467.601 5.703 0 40 JKAB COc1ccc(-n2c(CNc3ccccc3Cl)nnc2SCC(=O)c2ccc(Cl)cc2)cc1 6157302 CWZFYIKQHZLRFZ-UHFFFAOYSA-N 499.423 6.170 0 40 JKAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cc(-c2ccccn2)nc2ccccc12 6190246 IAYJNJFBWKORIZ-UHFFFAOYSA-N 477.593 5.564 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)c3cc(-c4ccccc4)nc4c(C)cc(C)cc34)cc2)cc1 8383732 OHEJOTKZAALVPQ-UHFFFAOYSA-N 458.561 7.872 0 40 JKAB CSc1ncc(-n2c(-c3ccc(Br)cc3)cs/c2=N\C(=O)c2ccccc2)cn1 8430925 YDEGYVGJUBEANM-DAFNUICNSA-N 483.416 5.221 0 40 JKAB CCN(CC)c1ncc2c(Nc3ccc(OC)cc3)nc(SCc3ccc(F)cc3)nc2n1 8450703 VUXUIHFDAYDWKL-UHFFFAOYSA-N 464.570 5.450 0 40 JKAB CC(C)OC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 8455819 DVEXRUJJXLNOLZ-BVNNNZQISA-N 496.412 5.973 0 40 JKAB COc1ccc(-c2nn(-c3ccc(C)c(Cl)c3)c3c2cnc2cc(OC)c(OC)cc23)cc1 8607106 BETXMZUMDPXODD-UHFFFAOYSA-N 459.933 6.228 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccc(C(F)(F)F)cc4)ccc32)cc1 8613978 DVQDRJHJPXFXSJ-UHFFFAOYSA-N 460.477 5.018 0 40 JKAB aggregator CCCOc1ccc(C(=O)[C@@H](CC[C@H](CNCC)C(=O)c2ccc(OCCC)cc2)CNCC)cc1 8691083 CKJMLCBLCIPXFD-WMPKNSHKSA-N 496.692 5.561 0 40 JKAB Cc1cc(C(=O)CSc2nnc(C3CCCCC3)o2)c(C)n1Cc1ccc2c(c1)OCO2 8707348 GJEGGOGTUZOBQN-UHFFFAOYSA-N 453.564 5.288 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccc2ccccc2c1 8835330 RHRFZTMFXFUDIU-UHFFFAOYSA-N 495.604 6.907 0 40 JKAB COc1ccccc1C(=O)c1c(N)c(-c2nc(-c3ccc(C)c(C)c3)cs2)c2ccccn12 8844879 RLPNJWZNPBAOIS-UHFFFAOYSA-N 453.567 6.168 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1=O 8871284 XNEOWFQHLNYLCI-KRWDZBQOSA-N 463.940 5.796 0 40 JKAB CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4C)cc12 8871875 XBHRAMCGJBTQAN-UHFFFAOYSA-N 492.553 5.242 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1C 8893002 MQHWBOQCXBQJKA-UHFFFAOYSA-N 486.449 7.014 0 40 JKAB COc1ccc(Cl)c(N2C[C@@H](c3nc4ccccc4n3CCOc3cccc(C)c3)CC2=O)c1 8915826 HKDAUHKMTUFOCD-IBGZPJMESA-N 475.976 5.606 0 40 JKAB COc1ccc(NC(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)c(OC)c1 9101294 BDXFXQTTZFBHOO-UHFFFAOYSA-N 479.483 5.058 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)n1 9210509 GZJILHQNAOWFQS-FQEVSTJZSA-N 465.278 5.148 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2Cl)cc1 9237995 LHRFLDVODXYKTP-SFTDATJTSA-N 477.977 5.005 0 40 JKAB CCc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(Oc4ccccc4)cc3)sc2c1 9241922 QVDQMICPILSOKG-UHFFFAOYSA-N 465.578 6.893 0 40 JKAB CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 9308236 PJBWDOWFHUAAOV-UHFFFAOYSA-N 485.657 6.029 0 40 JKAB C[C@]12C[C@H](NC(=O)N1c1cccc(C(=O)Nc3ccc4c(c3)OCCO4)c1)c1cc(Cl)ccc1O2 9319859 GULNPGOJCLMOTO-FNZWTVRRSA-N 491.931 5.133 0 40 JKAB O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Cl)cc1Cl 9363774 IILAPILQVALNRV-QGZVFWFLSA-N 470.150 5.298 0 40 JKAB CCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=O)c3cncc(Br)c3)ccc21 9421586 STMKJBPKCOUCQG-UHFFFAOYSA-N 497.422 5.165 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2Cc2ccco2)c1 9480219 IVMZVDISVIGSFQ-UHFFFAOYSA-N 456.930 5.418 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2nnc(-c3ccccc3F)n2C2CC2)c2ccccc2)c1 9512373 ZWYIFOQKTBFMEH-HSZRJFAPSA-N 474.561 5.900 0 40 JKAB Cc1c(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)oc2ccc(Br)cc12 9633295 IEORTWZCECEVCK-UHFFFAOYSA-N 456.214 5.318 0 40 JKAB O=C(Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1)Nc1ccccc1Oc1ccccc1 9784902 GKQIWHXMCATJBW-UHFFFAOYSA-N 478.961 6.414 0 40 JKAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)S(=O)(=O)c1ccc(Cl)nc1 9909807 RBZQBBSPCKFPTA-UHFFFAOYSA-N 487.412 5.121 0 40 JKAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 10220620 QRZHKVCIUUHONS-UHFFFAOYSA-N 476.023 5.279 0 40 JKAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 10220635 IGIAEHXIZKZLMI-UHFFFAOYSA-N 491.638 5.779 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCc2ccccc2Cl)cc1 10338888 ZKXYTOSZJNFVPZ-UHFFFAOYSA-N 497.831 5.543 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1)c1cccc(Cl)c1Cl 10370203 LCFXLELERLQGKI-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccc(OC)cc1 10672958 NWGGLEBIKHOXLZ-UHFFFAOYSA-N 460.559 5.497 0 40 JKAB Cc1ccccc1C(=O)N1CCC(C(=O)NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)CC1 10690432 DTGHBVXBOLUENU-AREMUKBSSA-N 465.597 5.277 0 40 JKAB COc1ccc([C@@H]2CCCN2CC(=O)N2CCc3sccc3[C@@H]2c2cccs2)c(OC)c1 11455051 PNRVGKMHCGSUKM-NBGIEHNGSA-N 468.644 5.138 0 40 JKAB OCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 11690484 XVGWJEUHIWIFGV-VWNXMTODSA-N 499.792 5.716 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)c1 12476363 RJWWKBDZMNWTNX-MHZLTWQESA-N 494.632 5.657 0 40 JKAB CCN(CC)P(=Nc1ccc(C(C)=O)cc1)(c1nc2ccccc2n1CC)N(CC)CC 12559638 DGUQYKJIQZBFSX-UHFFFAOYSA-N 453.571 5.931 0 40 JKAB FC(F)Oc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN23)cc1 12561658 BYCNYUQRMKRZTO-YKSBVNFPSA-N 450.441 5.302 0 40 JKAB Cc1ccc(C)c(N(C(=O)c2ccc3c(c2)OCCO3)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1 12714792 IKZXDSJCSCIJBC-SANMLTNESA-N 490.575 5.517 0 40 JKAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2)cc1)[C@H]1CCCCN1C(=O)c1cccs1 12742072 CTYZTOZRISAAJZ-AREMUKBSSA-N 487.669 5.322 0 40 JKAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 12848555 BZRJJPZWAKZLLQ-RBZFPXEDSA-N 455.571 5.743 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)C3(c4ccc(Br)cc4)CCCC3)c2C(N)=O)C1 12856995 KMLGUKWTOIQLMI-CYBMUJFWSA-N 461.425 5.185 0 40 JKAB Cc1cccc(C)c1NC(=O)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1 12908656 XPUGWLXDRBJGCE-UHFFFAOYSA-N 463.653 6.825 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccc(C(F)(F)F)cc1)c1ccccc1Br 12975213 BBNBWLKOEZPYKN-UHFFFAOYSA-N 477.280 5.650 0 40 JKAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(SC)c2)c1 13110201 CAVBRVNJVXPWQZ-UHFFFAOYSA-N 454.617 5.656 0 40 JKAB Cc1cc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)c(C)n1C1CC1 13112341 FJXSAMMQTWPAHB-UHFFFAOYSA-N 456.999 5.574 0 40 JKAB CC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)nc1-c1ccccc1 13112360 ZSTDCOYCSOPFBC-UHFFFAOYSA-N 491.594 5.090 0 40 JKAB COc1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc(Br)c1OCc1ccccc1 13112844 DLRNXJJAFNFQID-UHFFFAOYSA-N 481.173 6.596 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)Nc1ccc(N2CCOCC2)cc1 13113026 ILAAUIWGMWZULP-FQEVSTJZSA-N 485.609 5.965 0 40 JKAB O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@@H](c1ccc(Cl)cc1)N2)c1ccco1 13127342 IYQCXUQBJZSNKQ-ROUUACIJSA-N 454.317 5.577 0 40 JKAB COc1ccccc1/C=C(/CC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2)c1nc2ccccc2s1 13134173 MXUMKYSRFLKQNK-ZOWYXLOUSA-N 486.681 6.957 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1[C@@H](C)COC 13135024 PMVMRRUXMIMWPN-FGTMMUONSA-N 453.608 5.237 0 40 JKAB CCC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499530 REVKEPKHQSRINL-NDEPHWFRSA-N 498.675 5.660 0 40 JKAB Cn1c(C(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc2sccc21 13561500 XGQYLJKSARJLRP-AREMUKBSSA-N 489.616 5.821 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)ccc3s2)c1 13584365 ZTKSPENSEQIDQN-UHFFFAOYSA-N 485.030 6.082 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2Cc2ccco2)c1 13805058 AOLBLMDMLNNNQA-UHFFFAOYSA-N 468.966 5.288 0 40 JKAB Cc1ccccc1Cn1nc(-c2ccc(Cl)c(Cl)c2)c(C)c1-c1ccc(Cl)c(Cl)c1 13960765 OLDLRMQZCUCLKX-UHFFFAOYSA-N 476.234 8.496 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 14013550 URKJUSLQQUGRQZ-QHCPKHFHSA-N 452.576 5.209 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1Cc1cccc2ccccc12 14132168 UUWATONCCLSYGM-WGOQTCKBSA-N 485.992 7.309 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C)ccc2Cl)c1 14154877 HOCSFGPOTXISNU-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1ccc(CN2CCCC2)cc1 14182965 CEVYBOODYSPHQL-UHFFFAOYSA-N 485.031 6.061 0 40 JKAB O=C(N[C@H]1CCC[C@@H](C(F)(F)F)C1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 14197055 OLYGZISRNGYANA-DOMZBBRYSA-N 478.895 5.131 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CN[C@@H](c2ccc(F)cc2)c2cccs2)cs1 14241900 YFLRZWPFUXKTCJ-QHCPKHFHSA-N 451.592 6.216 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(CC)ccc4o3)c(O)c2)cc1 14275077 SVOQMIXEVVRAPZ-UHFFFAOYSA-N 489.597 6.069 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)ccc1NC(=O)c1cccs1 14276024 LXLPOGCWPBMAQG-UHFFFAOYSA-N 480.398 5.443 0 40 JKAB CC(C)c1ccc2oc(-c3cc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)ccc3Cl)nc2c1 14277866 YPKOYXBWLKVCTE-UHFFFAOYSA-N 483.395 7.721 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1Cl 14278726 ZPMPLOFWRSXLDR-UHFFFAOYSA-N 498.396 5.888 0 40 JKAB O=C1c2ccccc2C(=O)N1CCSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 14356982 VXUGQUDXODSWAW-UHFFFAOYSA-N 481.499 5.492 0 40 JKAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cc(Br)ccc1Cl 14581977 NTZAMRXRPGOZJU-UHFFFAOYSA-N 458.765 5.638 0 40 JKAB COc1ccc(/N=c2\sc(C(=O)Nc3ccc(Cl)cc3)cc(=O)n2-c2ccc(OC)cc2)cc1 15307189 MIAHKRKGUBBQTO-FVDSYPCUSA-N 493.972 5.054 0 40 JKAB COc1cc(NC(=O)N[C@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)cc(OC)c1 15778761 IOLBRBJAZXWWKN-OAQYLSRUSA-N 464.909 5.318 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(C)c(Cl)c1 15783543 VLXNSOIUXQYJNX-VQTJNVASSA-N 469.010 5.413 0 40 JKAB Cc1c(CCC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 15954899 OSNVCLZPZVHEDO-URAOTHONSA-N 485.580 5.601 0 40 JKAB biogenic COc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2cccs2)cc1 16695132 UVAHYULRQWTCHI-UHFFFAOYSA-N 478.595 5.258 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4cc(Cl)ccc4Cl)c23)cc1 16713336 BJMCUSFJVSZYAW-UHFFFAOYSA-N 460.411 6.704 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)nc2O)cc1 16806944 DRROCKILWSBPLD-UHFFFAOYSA-N 463.390 5.579 0 40 JKAB CC(C)CCn1c(SCc2nc(-c3ccccc3Br)no2)nc2ccsc2c1=O 16845789 FFPONKMSFIBIBG-UHFFFAOYSA-N 491.436 5.609 0 40 JKAB CCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(F)c3)n2)cc1 16846594 KDQBTHLRXIWSLE-UHFFFAOYSA-N 473.551 5.136 0 40 JKAB COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3)s2)cc1 16915396 RQHNBBGVIJLIEK-UHFFFAOYSA-N 456.527 5.980 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1 17086025 UFZUFCVNSVTSRO-ZSEKCTLFSA-N 475.441 7.320 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)Nc1ccc(F)cc1 17200830 JXQLDIIMPQXCFS-UHFFFAOYSA-N 461.497 5.425 0 40 JKAB COc1ccc([C@H](CC(=O)Nc2cc(Cl)ccc2C)N(C)S(=O)(=O)c2ccccc2)cc1 19935971 BDBDINWQUXUGJZ-QHCPKHFHSA-N 472.994 5.048 0 40 JKAB Cc1ccc(-n2c(SCCC(C)C)nc3sc4c(c3c2=O)CCN(Cc2ccccc2)C4)cc1 20033088 URAUFYBONSVPST-UHFFFAOYSA-N 489.710 6.452 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccc(C)cc1 20105451 XPBWFGBYWBSVSQ-VWLOTQADSA-N 482.671 5.813 0 40 JKAB Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)sc21 20394869 LNSFNTCXDRBHEM-UHFFFAOYSA-N 465.022 5.315 0 40 JKAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 20488210 MEGMFQNCWVSRLK-XMMPIXPASA-N 452.576 5.209 0 40 JKAB C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc(F)c2)cc1 20572286 PVBLRIYDHKPENA-OAHLLOKOSA-N 473.570 5.304 0 40 JKAB COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)c1 20894971 SNXHHXWHDJWKDW-UHFFFAOYSA-N 467.547 5.427 0 40 JKAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255469 VXGYSGDIVOGACI-UHFFFAOYSA-N 468.340 5.895 0 40 JKAB Cc1ccc(CN(C)C(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 22430001 XUUGRCWVVBOQGK-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1 22711769 UTAWVOSAEHQEEE-UHFFFAOYSA-N 475.570 5.762 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(C)c(O)c(-c2nc3ccccc3s2)c1 22741399 SPZOEMANLHOUNK-UHFFFAOYSA-N 484.002 5.766 0 40 JKAB Cc1ccc(-c2c(C)nn3c(N4CCN(CCOc5cccc6ccccc56)CC4)cc(C)nc23)cc1 27585800 KREVSQZSRRMOCA-UHFFFAOYSA-N 491.639 5.676 0 40 JKAB Cc1cccc(N2C[C@H](c3nc4ccccc4n3CCCCCOc3ccccc3)CC2=O)c1 27789065 BYOWXPHNLBLVGR-HSZRJFAPSA-N 453.586 6.115 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nc4ccc(Cl)cc4[nH]3)n2)c(OC)c1 32911165 CKAGZVAHTKTDHV-UHFFFAOYSA-N 460.968 5.088 0 40 JKAB CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCc4ccc(Cl)cc4)nc32)cc1 32948213 XGUKYVWLNZECQR-UHFFFAOYSA-N 462.021 5.849 0 40 JKAB Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2ccc3c(c2)OCCO3)nn1 33086759 OWNOYSSEQATQFE-UHFFFAOYSA-N 482.612 5.139 0 40 JKAB Cc1ccc(NC(=O)CCc2nc(CSc3nc(-c4ccc(C)cc4)cs3)no2)cc1 33087414 BLHXPBWCTCNQFP-UHFFFAOYSA-N 450.589 5.674 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc(Cn3cnc(-c4nc(-c5ccc(F)cc5)no4)c3)cc2)c1 33254903 UUMQDFACFOEDLH-UHFFFAOYSA-N 499.502 5.057 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2I)cc(Br)c1OCC 34746749 ZWPMPMCKLYCBGX-UHFFFAOYSA-N 490.135 5.103 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccc(C)cc1C 35132566 HDBJDLJDSWPGKM-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB CCOc1ccc(C2=NN3[C@H](c4ccc(C(=O)OC)cc4)Oc4c(OC)cccc4[C@H]3C2)cc1 36352254 ZPLOHGCXGRBBRE-BVAGGSTKSA-N 458.514 5.123 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4cccc(Cl)c4)cc3)s2)cc1 39743980 PVVQRCASXRTXIR-UHFFFAOYSA-N 464.934 5.372 0 40 JKAB Cc1nc(-c2ccc(CNc3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)o2)cs1 40012288 CPFMAVBRGKYMDF-UHFFFAOYSA-N 481.647 5.039 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)nnc2c1-c1ccc(OC)cc1 40372578 JHSROOLQPMEKGZ-UHFFFAOYSA-N 495.539 5.299 0 40 JKAB Cc1cc(Br)c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C 41091751 GVRSSOBCMUXWQV-UHFFFAOYSA-N 499.474 5.162 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 44791702 JYKPCFJPCWFPHV-UHFFFAOYSA-N 472.566 5.100 0 40 JKAB CCOc1ccccc1NC(=O)c1cn(Cc2ccc(NC(=O)CCc3ccc(OC)cc3)cc2)cn1 49422115 MPBRVGRXMRBQOR-UHFFFAOYSA-N 498.583 5.162 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)c(C)c1 57487803 DBEXBYYZPJPTDM-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1C 57488837 UQRKRVULMQYRBA-UHFFFAOYSA-N 469.563 5.024 0 40 JKAB O=C(Cn1nnc(-c2c(F)cccc2Cl)n1)Nc1cc(Cl)ccc1Oc1ccccc1 57963186 UQXPHAVCHZHFOD-UHFFFAOYSA-N 458.280 5.217 0 40 JKAB CC[C@@H](C)NC(=O)[C@H]1C[C@H](C)N(C(=O)Cc2csc(-c3ccsc3)n2)c2ccccc21 58161511 JQMBJPNHDIYCRV-GUXCAODWSA-N 453.633 5.238 0 40 JKAB CCCN(C(=O)c1ccc(C)c(NC(=O)c2ccccc2)c1)C1CCN(C(=O)c2ccccc2)CC1 62626294 PAYHNZXSJHDJBK-UHFFFAOYSA-N 483.612 5.404 0 40 JKAB CC[C@H](C(=O)Nc1ccccc1Cl)n1nc(-c2ccc(C)cc2)cc(NC(=O)C(C)C)c1=O 64605387 URYBENHXSGBENE-JOCHJYFZSA-N 466.969 5.056 0 40 JKAB O=c1c2sccc2nc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc(Br)cc1 71327553 PFSWIWIYWPYKLP-UHFFFAOYSA-N 497.361 6.521 0 40 JKAB O=C1c2ccccc2N[C@@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1ccc(Cl)cc1 72422434 CNFOSMGDIYHKSP-MUUNZHRXSA-N 483.930 5.951 0 40 JKAB CCC(C)(C)[C@@H]1C/C(=C/c2ccc(N3CCOCC3)cc2)c2nc3ccccc3c(C(=O)O)c2C1 96767555 XCSCTVGNIAKSIX-LFPSXHGSSA-N 470.613 6.309 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(c4cccc(Cl)c4)[C@@]2(C)Oc2ccccc23)c(C)c1 100030852 JWCOUDHRUMXTJH-FXSPECFOSA-N 478.017 5.756 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(C)cc1 102985375 BGUIUABQNYMYKF-ZOYWYXQUSA-N 478.636 8.125 0 40 JKAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@H]1C=C[C@@H]3[C@@]34C=Cc5ccc6ccccc6c5[C@@]13C=C4)C2 104293814 KUNXNOHNGRYAIH-ZFMXHCEUSA-N 489.619 5.539 0 40 JKAB O=C1N[C@H](N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)S/C1=C/c1ccc(F)cc1 107898701 NHAGSWMTBWSXMX-AIOSUMJJSA-N 495.623 6.610 0 40 JKAB Clc1ccc(OCCCc2nnc(SCc3ccc(Cl)c(Cl)c3)o2)c(Cl)c1 108229031 MROCOBLFPDKXMR-UHFFFAOYSA-N 464.201 6.987 0 40 JKAB COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)c3c(sc4ncn(Cc5ccccc5)c(=O)c34)C[C@H]12 108238001 WIFRLFNPVPKUEU-UTSVKBTJSA-N 482.649 6.085 0 40 JKAB CCCOc1ccc2[nH]c(C(=O)N[C@@H](CC(=O)OC)c3ccc(OCc4ccccc4)cc3)cc2c1 199417098 BUHHBACZRKILJH-SANMLTNESA-N 486.568 5.570 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C(=O)N1Cc1ccccc1Cl 214108619 VCLZZLTWNLTTRS-LPYMAVHISA-N 470.377 6.809 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 222786794 BNEFBAOVMWVLDV-MRXNPFEDSA-N 467.462 5.808 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222932434 BTZPLGRHLRVKLT-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 222970024 JKROTSWRYRBWQX-QGZVFWFLSA-N 465.421 5.484 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 223029538 CVBOPBKWRACBEW-VQTJNVASSA-N 461.071 5.522 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccccc1Oc1ccccc1 223148148 JNLAUWVIJRVPAY-UHFFFAOYSA-N 494.613 5.233 0 40 JKAB Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1S(=O)(=O)Nc1cccc(C)c1C 223182269 ATZIHWZRMGAXHM-HXUWFJFHSA-N 462.615 5.392 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223189903 NULDUVXMOLWCCI-LJQANCHMSA-N 459.030 5.350 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 223315627 LWSDLTRMFRGSAO-AMGIVPHBSA-N 493.047 5.582 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223382819 ASIZWVYTRQWGCU-JOCHJYFZSA-N 492.019 5.176 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 223400995 CNXLLJAPRQKMSJ-OAQYLSRUSA-N 465.034 5.434 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 223421055 ADYBXGVIIFVZQN-SFHVURJKSA-N 479.448 5.829 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C)cc1 223572682 WOFQDKGUNFVQEH-LXFBAYGMSA-N 491.075 6.136 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223578353 ORMPOUORBVNOCF-XMMPIXPASA-N 491.503 6.772 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 223655517 WOCNDRLDNPGFOM-OAQYLSRUSA-N 465.421 5.404 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 223687192 VCBXTVBFSJFTIV-DEOSSOPVSA-N 459.030 5.531 0 40 JKAB CCC1(CC)C[C@H](NC(=O)COc2ccc(Cl)cc2Br)c2ccccc2O1 223778706 PXHNWDXUABDXPW-KRWDZBQOSA-N 452.776 5.680 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223964702 ZMQIPRDIPRWRSA-IZZNHLLZSA-N 482.613 5.020 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COc1cccc(C)c1 224116007 PBVWJUTUILXEOS-UHFFFAOYSA-N 473.956 7.281 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224223350 RGRYCZUHSKTHLT-MHZLTWQESA-N 472.629 5.237 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1cccc2ccccc12 224326634 QHENQHKHMDHPNC-PMERELPUSA-N 496.626 6.078 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224389716 VUXVXRMPQWTVHF-MHZLTWQESA-N 491.075 6.054 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 224452121 LQPOLLYHSJEEKQ-QHCPKHFHSA-N 493.500 6.093 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224730777 JDOJIDWUEQVCTD-NDEPHWFRSA-N 491.075 6.442 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)c(OC)c1 224813706 PKQMVXKGTRDWLD-LOSJGSFVSA-N 456.571 5.067 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224841962 AULKDPKCYZZMPI-PMERELPUSA-N 484.684 6.216 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224867278 MKIFDKFVLOXDJY-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)ccc1F 224891481 YLAPBSCTYRADPZ-IZZNHLLZSA-N 471.605 5.568 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 224941340 RYWKWSWSUSQKQX-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB C[C@H](NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1)c1ccc(Cl)cc1 224947958 MCJVNCIESGQSER-HNNXBMFYSA-N 481.777 6.916 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225158144 WXCVQSXVFFXVEJ-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 225248921 QNANGKDZPNBPKM-CABCVRRESA-N 487.880 6.071 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 225278949 CAFFEGRHFKMLJU-CVEARBPZSA-N 485.452 5.698 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225283619 WTQATZAZFNNMNA-HKBQPEDESA-N 496.695 6.243 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 225312894 ZMDJQRCXLXQEGZ-IRXDYDNUSA-N 451.394 5.013 0 40 JKAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2)o1)Nc1ccccc1 225514056 NWYMJRYHWJIHSS-DQEYMECFSA-N 472.545 5.092 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCN4C[C@H](C)C[C@@H](C)C4)cc3)CCCC2)cc1 225531678 IVPITHKKJCVEOV-FGZHOGPDSA-N 450.623 5.502 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 225554072 OAUXQAYCCDPSGE-ZJSXRUAMSA-N 452.639 5.393 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c1 225608746 NDEYIBIHNSPPJF-KAYWLYCHSA-N 499.615 5.321 0 40 JKAB CC(C)c1ccc(-c2noc(CCC(=O)Nc3ccc(I)cc3)n2)cc1 225835846 NEBJLCMDGOCFTF-UHFFFAOYSA-N 461.303 5.036 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 226052102 ATAWXKMRGOVZOJ-UHFFFAOYSA-N 493.467 5.248 0 40 JKAB C[C@@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](c5ccccc5)[C@@H](C4)[C@@H]3C2=O)cc1)C(=O)c1ccccc1 226404062 POUUQZGFKYJEAO-UNVORNGXSA-N 493.559 5.044 0 40 JKAB Cc1cc(S[C@H]2C(=O)[C@H]3CC[C@@]2(C)C3(C)C)nc(S[C@H]2C(=O)[C@H]3CC[C@@]2(C)C3(C)C)n1 253479703 RVSIIOSSRAPLCS-SOUMRMEUSA-N 458.693 5.757 0 40 JKAB CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 253500929 RVMPLOSJMIQORE-ISZXNJLNSA-N 458.683 6.102 0 40 JKAB biogenic,in-vitro Cc1ncsc1-c1ccc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)cn1 257216118 CTEGBMOSDAEKST-JOCHJYFZSA-N 462.550 5.599 0 40 JKAB CC(C)CCC[C@]1(C)Oc2cc(O)ccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(C(=O)OC(C)(C)C)CCO3 257272764 NDTJBOYGQKFSAL-UZGGCZOTSA-N 475.626 5.453 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1NC(=O)c1ccccc1 408550731 HAJZGMDKEZOBAU-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3C)c2)cc1 408559470 XFXCBUIJRWMBRF-UHFFFAOYSA-N 452.576 5.399 0 40 JKAB CCCOc1c(I)cc(CNc2ccc(F)c(Cl)c2)cc1OCC 408613043 WSYZZOYEANVAOQ-UHFFFAOYSA-N 463.718 5.883 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)Cc2ccccc2)cc1 408624937 WAEYODORFDHQBY-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@H](C(=O)O[C@H](C)C(=O)c4ccccc4)CC3=O)cc2)c1 408639808 ZVWNGTCFVBPDAR-FYYLOGMGSA-N 485.580 6.078 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)c3ccccc3C2=O)cc1 408650654 MOQUSYHXTZMVCX-OAHLLOKOSA-N 481.335 5.227 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 408680871 SBNGEYHANNTPIN-QFIPXVFZSA-N 456.539 5.039 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408693885 ANSXOEDTEVWMLR-QFIPXVFZSA-N 458.967 5.245 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 408703070 MLSQFXCOPSNEOY-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@H](c4ccccc4)[C@@H]3C2=O)cc1 408730038 DOTSMDHRCFIQPW-NXBJLNSTSA-N 485.539 5.670 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1 408880581 JWWVAKMKQPUONC-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB O=C1S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)N1CCc1ccccc1 409007823 SGWMDBDMHYLTQN-DHDCSXOGSA-N 483.181 5.196 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1Cc1ccc(F)cc1 409017058 DWYRMYLGVXGHST-PCLIKHOPSA-N 452.485 5.651 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(SC)c1)S(=O)(=O)c1ccc(C)cc1 409028160 KQPMOYUTOMQZRL-UHFFFAOYSA-N 491.034 5.213 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)C1=O 409061720 GRKOBFKBOILUMJ-UNOMPAQXSA-N 450.387 6.717 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(C)c2)c1 409108906 WWNDIGKTGQQAPC-UHFFFAOYSA-N 477.033 6.552 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1Cl 409116060 KKHQYZJYLKLOCG-UHFFFAOYSA-N 494.418 8.376 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(C)cc4)C3=O)cn(Cc3ccccc3Cl)c12 409124289 ATVCDEKKNSAWOL-MYYYXRDXSA-N 487.024 7.455 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC 409156344 NYCDRYAALRRJHG-WOJGMQOQSA-N 495.384 5.466 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)CSc2ccc(Br)cc2)ccc1Cl 409182934 QLKIBFPQBJMBNQ-UHFFFAOYSA-N 456.789 5.790 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3c(OCc4ccc(F)cc4)ccc4ccccc34)C2=O)c1 409236888 HVWHFRODTJDJBK-WGOQTCKBSA-N 466.512 5.959 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc(Br)c1OCc1ccccn1 409267026 RKOGTPQDDFYWOH-UHFFFAOYSA-N 498.402 5.688 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)c1 409329797 INEUWZCEAKYZQU-UHFFFAOYSA-N 452.624 5.680 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=S)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 409331906 DZCCEWQGQJWDMN-FQEVSTJZSA-N 472.617 7.112 0 40 JKAB COc1ccc(CN2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)cc1OCCn1cc(C)cn1 585271676 MSLYJPLJNFRISS-GDLZYMKVSA-N 493.648 5.038 0 40 JKAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCCc2ccncc2)Cc2ccccc21 2037912793 HBWIACCGFYJOTI-UHFFFAOYSA-N 492.708 5.174 0 40 JKAB O=C(O)c1ccccc1C(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1 627058 FSFZXSFZNRCCRC-UHFFFAOYSA-N 470.356 5.271 0 40 JKAB C[C@H]1CCCCN1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 726865 CFCHBYKFWTZNKF-LBPRGKRZSA-N 467.289 5.192 0 40 JKAB O=C(NCc1cccnc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 866854 NAAMWXVWGCFBEP-RDJZCZTQSA-N 470.282 5.175 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCc3ccccc3)cc2c1 879310 REBHBTIJKZOANT-UHFFFAOYSA-N 457.599 5.004 0 40 JKAB O=C(c1ccccc1Br)N(CC(=O)N(c1ccccc1)c1ccccc1)Cc1ccco1 892461 CVBGKAVNIWIQCR-UHFFFAOYSA-N 489.369 6.049 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C)cc1C 928353 BYZSJXSVVASQLO-UHFFFAOYSA-N 453.608 5.446 0 40 JKAB COc1ccc(CCN(C(=O)c2ccccc2)c2nc(-c3ccc(F)cc3)cs2)cc1OC 932863 OQGXUPPYQSPYBW-UHFFFAOYSA-N 462.546 5.856 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(COc3cccc4cccnc34)n2-c2ccccc2)c1 976975 AZUBDKXLOBCHHG-UHFFFAOYSA-N 481.581 5.434 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 1065249 UQFMVWUPNNGDJG-MRXNPFEDSA-N 452.190 5.520 0 40 JKAB CCc1cc(I)ccc1NC(=O)COc1ccc(Cl)cc1Cl 1264186 CCJQUDVOONUDHE-UHFFFAOYSA-N 450.103 5.178 0 40 JKAB O=C(CNc1ccc2c(c1)Cc1cc(Br)ccc1-2)c1ccc(Br)cc1 1692040 XYEHLUNVFXJDNC-UHFFFAOYSA-N 457.165 6.078 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)N(c1ccccc1)c1ccccc1 2074091 ZBLRXDBAWRAZNE-UHFFFAOYSA-N 465.553 6.893 0 40 JKAB COc1ccc(-c2cc(=O)oc3cc(OC(=O)CCCNC(=O)OCc4ccccc4)ccc23)cc1 2093603 SGXYKVLUHHFQAA-UHFFFAOYSA-N 487.508 5.081 0 40 JKAB biogenic COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccccc2Cl)cc1OC 2106803 AJTWUWCRHSTXJO-UHFFFAOYSA-N 492.959 5.766 0 40 JKAB biogenic CCc1sc(N(C(=O)Cc2ccccc2)c2cccc(Br)c2)nc1-c1ccc(C)cc1 2170763 JPCRQNQQJZOTRR-UHFFFAOYSA-N 491.454 7.351 0 40 JKAB O=C1c2ccccc2N[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1C1CCCCC1 2190425 PNBATQOHHZIDRN-NDEPHWFRSA-N 471.988 5.940 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(C)cc2)cc1 2215277 AZSPAWZEFOVIJN-UHFFFAOYSA-N 463.006 6.189 0 40 JKAB Clc1ccc(-c2csc(-c3nc(-c4ccc(Cl)cc4Cl)cs3)n2)c(Cl)c1 2282765 RRFIKRKGMKSANO-UHFFFAOYSA-N 458.222 8.214 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2N)cc1 2374062 RXBNAYLSZGFWSE-UHFFFAOYSA-N 483.947 5.359 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C(=O)Nc3ccc4c(c3)c3ccccc3n4CC)ccc21 2395571 SDOCXTTURWIKHM-UHFFFAOYSA-N 474.564 6.519 0 40 JKAB CCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCC)cc3)c(-c3ccccc3)c2)cc1 2590110 WBCVJCLZHLUFCU-UHFFFAOYSA-N 478.588 7.697 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 2625255 DSXXKSWVDJVYFQ-UHFFFAOYSA-N 487.581 5.616 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cccnc2Nc2ccccc2F)c(C)n1Cc1cccs1 2636520 RCCMXQODDZEISX-UHFFFAOYSA-N 463.534 5.532 0 40 JKAB O=C(CSc1cccc2cccc(Cl)c12)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 2661018 INDZNDKWJQCJGS-UHFFFAOYSA-N 490.031 5.481 0 40 JKAB CCc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)(C)C)cc4)nnn3c3ccccc23)cc1 2698933 BOLVFTDQHKKHRB-UHFFFAOYSA-N 485.613 5.714 0 40 JKAB CCOC(=O)C1CCN([C@@H](c2ccccc2F)c2c(NC(C)=O)sc3c2CCCC3)CC1 2700648 ZVQHJKRHSXBPEY-QHCPKHFHSA-N 458.599 5.089 0 40 JKAB CCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(OC(C)C)cc3)nc3ccccc23)s1 2754717 REDFDXYPPYQMFZ-UHFFFAOYSA-N 474.582 6.352 0 40 JKAB CCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(Cl)s1 2768658 HFQPVKKXWVZJTE-UHFFFAOYSA-N 484.824 6.712 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)nc(-n3nc(-c4cccs4)cc3C(F)(F)F)n2)c1 2803292 RJGSTYUHPKCJHX-UHFFFAOYSA-N 470.398 6.104 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C)c4C)cc3N2)cc1OC 3012161 FNNKYUUQJCJFFJ-DYESRHJHSA-N 474.483 5.430 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1ccc(Cl)c(Cl)c1 3052544 KCLDYLAXJAFDLY-HSZRJFAPSA-N 489.811 6.126 0 40 JKAB O=S(=O)(Nc1cc(Cl)ccc1Oc1cc(Cl)c(Cl)cc1Cl)c1ccccc1 3065555 RKCMFAAIQLFNKF-UHFFFAOYSA-N 463.169 6.893 0 40 JKAB CCOC(=O)c1c(NC(=O)/C(=C/c2cccs2)c2ccc(F)cc2)sc2c1CCCC2 3215833 VWXXELMDDYNJGJ-XMHGGMMESA-N 455.576 6.184 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)cc12 3233205 IPWURHCDMDNOIY-BVZFJXPGSA-N 469.582 5.119 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccccc1Br 3238228 SMOLYYZMEFOVKQ-UHFFFAOYSA-N 452.329 5.766 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(Nc2ccccc2F)s1)c1ccccc1 3281997 YFFGFAGEDJUMAX-NRFANRHFSA-N 480.590 6.210 0 40 JKAB aggregator CCc1cccc(C)c1NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 3285689 YAIFOKJJZVADBR-UHFFFAOYSA-N 464.974 6.283 0 40 JKAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1 3323802 CXNBHDOHYGOFBX-QFIPXVFZSA-N 486.977 5.021 0 40 JKAB C[C@H](OC(=O)c1sc2cc(Cl)ccc2c1Cl)C(=O)Nc1ccc2c(c1)OCCO2 3347953 MDBUCCNMIZIILI-JTQLQIEISA-N 452.315 5.163 0 40 JKAB CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)c2C1 3371659 GSYYFTRYQOEYSX-CQSZACIVSA-N 486.399 5.883 0 40 JKAB CN(C(=O)c1cc2n(n1)[C@H](c1ccccc1)C[C@@H](c1ccccc1)N2)c1ccc(OC(F)(F)F)cc1 3623461 DTEIWHBSMFULMC-UPVQGACJSA-N 492.501 6.205 0 40 JKAB CC(=O)O[C@H]1CC[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@H]1C 5014953 NXKDUDYUASKXAY-PCSOSYQYSA-N 470.782 8.820 0 40 JKAB COc1ccc(C(=O)[C@H](CC[C@H](CNC(C)(C)C)C(=O)c2ccc(OC)cc2)CNC(C)(C)C)cc1 6075187 RPSRHRCHOHZXED-DNQXCXABSA-N 496.692 5.558 0 40 JKAB Cc1cc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)ccc1Cl 6194215 DQTVARARUXLKBA-UHFFFAOYSA-N 499.423 6.192 0 40 JKAB CCOCN(C(=O)Cn1c(COc2ccc(C)cc2)nc2ccccc21)c1c(C)cccc1CC 6284383 XTPSKLMFKLMTMP-UHFFFAOYSA-N 471.601 5.822 0 40 JKAB CCOC(=O)c1c(NC(=O)CN(C(=O)c2ccccc2)C2CCCCC2)sc2c1CCCC2 6599666 YPUMXDKMMNXRBY-UHFFFAOYSA-N 468.619 5.217 0 40 JKAB Cc1ccccc1/C=C/c1nc2ccc(I)cc2c(=O)n1-c1ccccc1C 8432530 MYUTXTKZFNPSLZ-SDNWHVSQSA-N 478.333 5.778 0 40 JKAB C[C@@H](NC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)c1ccccc1 8444430 QUBOFFLQXAYRNO-KYOSRNDESA-N 454.905 5.749 0 40 JKAB CC(C)(C)OC(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1cccs1)C(=O)O 8628491 RXCZEEXWQDYEOW-HXUWFJFHSA-N 469.628 5.751 0 40 JKAB Cc1c(OCC(F)(F)F)ccnc1-c1sc(NC(=O)c2ccccc2)nc1-c1ccccc1 8715597 RQPODWXTCVESTR-UHFFFAOYSA-N 469.488 6.374 0 40 JKAB Cc1cc(C)cc(OCCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)c1 8755121 FEYITIXYZJZACP-NRFANRHFSA-N 474.004 6.296 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1cccc2ccccc12)NC12CC3CC(CC(C3)C1)C2 8825203 CEIAYEMDKLMWKS-UHFFFAOYSA-N 470.638 6.269 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@H]2c2ccccc2F)cc1 8845521 BNHUMRRXRHUNRJ-AREMUKBSSA-N 471.532 5.335 0 40 JKAB CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)s1 8880563 JSXRKBWDIZDBOQ-UHFFFAOYSA-N 481.668 6.057 0 40 JKAB O=C1Nc2ccccc2/C1=C\c1ccc(OCc2ccc3ccccc3c2)c(Br)c1 9296353 ZZOAATAEFURKTA-HYARGMPZSA-N 456.339 6.674 0 40 JKAB O=C(CSc1nc2cc(Br)cnc2[nH]1)Nc1ccc(OCc2ccccc2)cc1 9308434 AHJRKUWGXPDUGS-UHFFFAOYSA-N 469.364 5.030 0 40 JKAB COc1ccc(OC)c(NC(=O)c2c(N)c(C(=O)c3ccc(Cl)c(Cl)c3)n3ccccc23)c1 9316768 KVOGDDUAZWKBNE-UHFFFAOYSA-N 484.339 5.329 0 40 JKAB Cn1c(-c2ccc(F)cc2)c([C@@H]2c3ccccc3C(=O)N2CCc2ccccc2)c2ccccc21 9355560 PZCUMLONVKLBFL-PMERELPUSA-N 460.552 6.772 0 40 JKAB Cc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)s2)c1 9365953 GSTODRSMFKTBNF-UHFFFAOYSA-N 486.928 5.502 0 40 JKAB O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 9404300 SPDFORLRZMFSIQ-UHFFFAOYSA-N 485.590 5.453 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@@H]2C1=O 9424001 TUEBVZMUJOZKPU-BDTNDASRSA-N 453.325 5.353 0 40 JKAB CCN(CC)C(=O)[C@@H]1CCCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)C1 9531167 OFWIFLCWXDUZFF-OAQYLSRUSA-N 471.580 5.311 0 40 JKAB CC(=O)c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)cc1 9531175 FSFADXHMLFUTDX-UHFFFAOYSA-N 491.570 5.756 0 40 JKAB CCn1c(SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)nnc1-c1ccoc1C 9664358 VTQCFSVLYNXPJJ-FQEVSTJZSA-N 456.568 5.065 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nc2c(oc3ccccc32)c1=O 9751637 AAXXFYXKACAEAG-UHFFFAOYSA-N 486.391 5.354 0 40 JKAB O=C(CSc1nncn1-c1ccccc1F)N1c2ccccc2SC[C@H]1c1ccccc1 9790866 FUTIHHSQHYXNJD-NRFANRHFSA-N 462.575 5.379 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NCc1ccc(-c2nc3ccccc3s2)o1 9871192 OTKSXXJBFLIVRP-UHFFFAOYSA-N 463.946 6.114 0 40 JKAB Cc1ccccc1C(=O)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl 9948610 XKYDOWODMKTVHZ-UHFFFAOYSA-N 466.372 5.806 0 40 JKAB CCOc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccccc12 9969500 XPKAKFSXZWJURA-UHFFFAOYSA-N 487.585 5.376 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3O)nc2c1 10003616 FMLZODCWTOXFQH-UHFFFAOYSA-N 475.526 5.179 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2ccc(Cl)cc2)cc1 10111856 ITYZZDGULBYPHE-HXUWFJFHSA-N 499.076 6.019 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)C)cc3)cc2)c(OC)c1 10371513 XETITAFQGQAHIS-UHFFFAOYSA-N 482.602 5.199 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(OCc3ccc(C)cc3)cc2)n2ncnc2N1 12342283 SPEAIUYEDTWWLN-HHHXNRCGSA-N 479.584 5.710 0 40 JKAB COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OCc1ccc(Cl)cc1Cl 12371675 DDZJOWUHIDIUTO-NHDPSOOVSA-N 483.376 5.351 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[P@@](=O)(N1CCCCC1)/C(=C1/N(C)c3ccccc3C1(C)C)C=N2 12524684 VLBBUHQOYMGWMF-DQNKWTKCSA-N 485.572 5.925 0 40 JKAB CSc1ccc(CN(C)CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)cc1 12532459 GLVNPTQBEKZSGM-LJAQVGFWSA-N 479.649 6.371 0 40 JKAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccnc1 12533483 JYFGLFWBDJNZTI-UZLBHIALSA-N 456.015 5.153 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 12550208 GSUVAGYMDJXLDT-UHFFFAOYSA-N 472.654 7.304 0 40 JKAB COc1ccccc1NC(=O)c1ccc(N[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1 12554851 AEVIKAGISZITHR-CQSZACIVSA-N 458.345 5.693 0 40 JKAB CC[C@H](NC(=O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1)c1ccc(OC)cc1 12591739 PPRXSSWRPVGAST-FQEVSTJZSA-N 463.534 5.077 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)N[C@H]3CCCc4ccccc43)nnc2-c2ccncc2)cc1 12597996 SGTWNTZSLVDZNJ-DFBJGRDBSA-N 499.640 5.402 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C)C3 12625167 FHUIEPQDSKUIDT-MRXNPFEDSA-N 489.666 5.920 0 40 JKAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1cccnc1 12634668 IFEDYUODNWOVMC-OXJNMPFZSA-N 456.015 5.153 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)cc1Br 12800442 PBVZSRVSPPCOIZ-UHFFFAOYSA-N 498.402 5.641 0 40 JKAB Cc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1 12834110 SZFKNWYJGFLXOH-UHFFFAOYSA-N 459.977 6.058 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)C(C)(C)CC(C)(C)C)cc3N2)cc1 12846914 GSWKVEIUKGZVDY-MJGOQNOKSA-N 466.548 5.839 0 40 JKAB C[C@@H](C(=O)N1c2ccccc2Sc2ccccc21)N1CCC(c2nc3ccccc3s2)CC1 12876570 RKDCAMBKGKRXFM-SFHVURJKSA-N 471.651 6.694 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(SCc3nc(-c4ccccn4)no3)nc3ccccc3c2=O)cc1 12918783 PSWYMDPSMBSCQJ-QGZVFWFLSA-N 469.570 5.637 0 40 JKAB FC(F)(F)c1nc2cc(Cl)c(Cl)cc2nc1Oc1ccc(Br)c(Cl)c1 12956517 STAFYYPXHDPOFJ-UHFFFAOYSA-N 472.475 7.164 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)c1cc(C)n(C(C)C)c1C 13040344 RELHYLGGLMWTHS-UHFFFAOYSA-N 462.377 5.586 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1OC)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494466 NVTJWEHFPRBMAJ-QHCPKHFHSA-N 488.636 5.049 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495906 VQYRZONXLIRGIT-HHHXNRCGSA-N 498.675 5.751 0 40 JKAB COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5cc(C)ccc5C)CC4)n3n2)c1 13562755 QHRIGUYMTMKQTE-UHFFFAOYSA-N 489.623 6.015 0 40 JKAB CCC[C@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584559 YAUWPIIEUFYKJI-AWEZNQCLSA-N 495.464 5.407 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)cc1 13842485 SSMAXMGGJCHFRE-UHFFFAOYSA-N 499.851 6.209 0 40 JKAB O=C(CSc1nnc(C2CC2)o1)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1 14235444 CMXIGBUSKIDFTA-UHFFFAOYSA-N 466.563 5.535 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(I)cc2F)cc1 14271051 VUXIKIDPVRSUCT-BJMVGYQFSA-N 468.335 5.080 0 40 JKAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)c(C)c3)nn12 14274000 FTBLIOGQRXBANA-UHFFFAOYSA-N 498.637 5.517 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1 14276182 RXNIJHWWWOUWCJ-UHFFFAOYSA-N 487.581 5.847 0 40 JKAB CCC[C@H](CNC(=O)CSc1nc(C)nc2sc3c(c12)CCC3)c1ccc(Cl)cc1Cl 14357933 SGWQQAQMXOKVGH-CQSZACIVSA-N 494.513 6.587 0 40 JKAB CC[C@H](C(=O)c1ccc(Br)cc1)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC)C(=O)OC 15320969 ACMUTRQCLIARHL-ZWKOTPCHSA-N 481.770 5.057 0 40 JKAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)N1CCC(Cc2ccccc2)CC1 15673310 SOBSSHZRVVLCQE-DQEYMECFSA-N 475.608 5.120 0 40 JKAB biogenic,in-vitro COc1cc(CNCCc2ccccc2F)cc(Br)c1OCc1ccc(F)cc1 16195533 RAIXQOLQJCCBGK-UHFFFAOYSA-N 462.334 5.647 0 40 JKAB Cc1ccc2cc([C@H]3CC(c4cccs4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1 16348834 LDKUQCJRSVQXQI-OAQYLSRUSA-N 468.003 5.798 0 40 JKAB CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccccc1 16441128 HFUQRWKHKDSYQH-KQWNVCNZSA-N 490.606 5.509 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Oc3ccccc3)c2)N2C(=O)CCSC2=N1 16729347 BKBHCISYFFWPCL-AREMUKBSSA-N 484.577 5.873 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3ccccc3)no2)n1-c1ccc(Cl)cc1 16843210 LPGYFPYHAAEIMH-UHFFFAOYSA-N 452.948 5.443 0 40 JKAB COc1cc(OC)cc(-c2nnc(SCc3nnc(-c4ccc(C(C)(C)C)cc4)o3)o2)c1 19929016 NMVYHMUEHXFANQ-UHFFFAOYSA-N 452.536 5.394 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 19933696 LFLICCJNIMYYEF-QHCPKHFHSA-N 487.021 5.862 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccc(C)c(C)c2)cc1 20235206 JHCKKZBKXDQTJM-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CCCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(CCc1ccc(OC)c(OC)c1)C3 20412302 OGPCIPXLXIAPPB-UHFFFAOYSA-N 457.954 5.201 0 40 JKAB biogenic O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1ccc(-c2ccc(Cl)cc2)o1 20611609 ZZDHSRPBMKHHQC-UHFFFAOYSA-N 461.743 5.451 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4ccc(Cl)c(Cl)c4)ccc32)cc1 20766077 VFXQEWPYWZKYCQ-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB CCN1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)CC1 20970646 PTRRHNRAVAJFFK-ZRDIBKRKSA-N 484.427 6.356 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1ccccc1Br 22531466 HIWFYFYEYWRUQE-UHFFFAOYSA-N 451.320 6.135 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3cccc4c(Cl)cccc34)c2)cc1 22563740 LMXSQTSYJSZISY-UHFFFAOYSA-N 456.973 7.295 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2s1 22710822 LTSRJSJHZHLUPD-UHFFFAOYSA-N 474.611 5.829 0 40 JKAB COc1ccc(-c2nn(Cc3cccc(C)c3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 22715509 WDIHQIASRGDRKB-UHFFFAOYSA-N 478.976 6.262 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc(-c2nc3ccccc3s2)c1O 22750025 QNKYXXUVFAECKG-UHFFFAOYSA-N 491.638 6.139 0 40 JKAB CC1CCN([C@@H](c2cccc(Br)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852022 JMKASTMVYUQVHN-KRWDZBQOSA-N 473.396 5.340 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)NCCc4ccc(Cl)cc4Cl)c(C)c3cc2c1C 30819224 MANWSRXGIZFSTG-UHFFFAOYSA-N 472.368 6.063 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 30851183 CRERXUBKNJLUIH-QFIPXVFZSA-N 456.539 5.039 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)ccc1NC(=O)c1cc2ccccc2o1 32111964 XBSHECMRQOKCAL-UHFFFAOYSA-N 471.582 6.244 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(Cn2cnc(-c3nc(-c4ccc(F)cc4)no3)c2)cc1 32974733 JRMKQPASLTXDQS-UHFFFAOYSA-N 469.476 5.048 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)Nc3cccc(C)c3C)cc2s1 33018284 YRDKYHJVZOWERG-UHFFFAOYSA-N 476.627 6.596 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2ccccc2n1)c1ccc(Br)cc1 33026148 MPCJWKVJPFWAEW-UHFFFAOYSA-N 466.360 5.002 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)c1 33445331 RBLHEDCOTDNVJV-UHFFFAOYSA-N 461.945 6.563 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(-c2ccccc2)cc1 33742400 QRQWSHBMDSRLAJ-UHFFFAOYSA-N 451.909 7.033 0 40 JKAB COc1ccc(C[C@@H]2NCCc3cc(OC)c(OCc4ccccc4)cc32)cc1OCc1ccccc1 34131474 DAUFGSWNTMEOHU-NDEPHWFRSA-N 495.619 6.291 0 40 JKAB biogenic Cc1ccc2c(Nc3ccc(I)cc3)c(C(=O)N3CCCCCC3)cnc2n1 49004772 HUQZFCBEPMSFLG-UHFFFAOYSA-N 486.357 5.303 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1c(F)c(F)c(F)c(F)c1F 57285488 HYHMLENPNZQARQ-UHFFFAOYSA-N 495.879 5.610 0 40 JKAB COc1ccc(-c2nc(CSc3nccn4nc(-c5cc(C)ccc5C)cc34)c(C)o2)cc1 57510904 PDRIGRLFSYMGNI-UHFFFAOYSA-N 456.571 6.277 0 40 JKAB FC(F)(F)c1cc(NC(=S)N[C@H]2CCCC[C@@H]2N2Cc3ccccc3C2)cc(C(F)(F)F)c1 59574060 KIDBBKIWFZMJNT-PMACEKPBSA-N 487.513 6.338 0 40 JKAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1 62288001 IPTYPLZQFTZAPH-UHFFFAOYSA-N 486.399 5.212 0 40 JKAB C[C@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C=C12 63896871 VLZRPLWEPPNQPC-ROWISCNYSA-N 462.556 5.142 0 40 JKAB Cc1ccc(-c2nnc(S[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)n2-c2ccc(C)cc2)cc1 89642595 IXCOVCUPVXMQID-LJQANCHMSA-N 486.597 5.077 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(O)=C2[C@H]1c1cccc(Cl)c1 100426783 SROHGBSEHMNVCT-XHCCPWGMSA-N 477.391 7.563 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4c(F)cccc4Cl)[C@H]3C2=O)c(C)c1 101236662 PINIHTSUYLLQKH-VJBWXMMDSA-N 450.897 5.147 0 40 JKAB COc1ccc(-c2csc(C3=C(O)CN(c4ccc(Cl)c(Cl)c4)C3=N)n2)cc1OC 102722848 UFRPMXUXZOAYRZ-UHFFFAOYSA-N 462.358 5.901 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1c(Cl)cccc1Cl 102857205 HZVBFUHAPBEOAU-AREMUKBSSA-N 485.455 8.366 0 40 JKAB C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(Cc4ccccc4)n3-c3ccc(F)cc3)cc21 103430017 PKGOMZCGLKMEDV-INIZCTEOSA-N 472.545 5.028 0 40 JKAB CCOc1ccc(-n2c(-c3ccc(Br)cc3)cs/c2=N/C(=O)c2ccccc2F)cc1 104171704 XEPYMDLSIMRNCH-SOYKGTTHSA-N 497.389 6.247 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OC(=O)c5ccccc5)CC[C@H]4[C@@H]3C(=O)C[C@H]2C1 118914846 BRNCZORGZCWDRZ-HUWVASAKSA-N 452.591 5.365 0 40 JKAB CCC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]23C)[C@@H]1c1cccc(F)c1 118916386 FTODTWDQQDCOFV-MJPXYSEDSA-N 450.642 7.134 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 138298669 UIPPODLKCFDRJH-YCAMKHIRSA-N 489.358 5.392 0 40 JKAB CCCC[Sn](CCCC)(CCCC)c1ccc(O[C@@H]2CCCCO2)cc1 169811556 YJAXDADTQJGSKA-LOSFGHDGSA-N 467.282 6.648 0 40 JKAB O=C1OC(c2ccccc2Br)=N/C1=C/c1cccc(OCc2ccccc2Cl)c1 205803825 HHFZPRIRGYDUOA-FYJGNVAPSA-N 468.734 6.026 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)cc2)cc1 214863647 RTOHQUPNKGZAGM-YZSQISJMSA-N 495.556 6.304 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 223013740 BXLGMYGTLSURRF-MRXNPFEDSA-N 465.421 5.267 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223047718 MGTWOARQZZTKCT-MUUNZHRXSA-N 490.669 5.721 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc2c(c1)CCCC2 223053849 UQLKETAWWCNBFS-SANMLTNESA-N 497.060 5.925 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(CC)cc1 223355075 NLUGAVAVOCDQBB-MHZLTWQESA-N 477.048 5.611 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1cc(C)cc(C)c1 223409768 OGPSDXDSHJNZTK-MHZLTWQESA-N 492.660 5.452 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(OC)cc1 223470893 PLIITUFPUALKIY-LXFBAYGMSA-N 472.629 5.101 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 223483821 RSVVHLSCYMQJRE-AJTFRIOCSA-N 460.593 5.231 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 223716908 YPLYESMQFZZWNO-HSZRJFAPSA-N 452.639 5.128 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2C)o1 223738560 QYTVHICFLLRYCJ-XZOQPEGZSA-N 469.994 5.229 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 223809548 PLQXINQELZAPHE-QFIPXVFZSA-N 465.034 5.436 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1 223829309 OUXPFKKWORJCPV-DQEYMECFSA-N 484.581 5.146 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1OC 223866140 YLCDUGZIOJFUTB-OSVNEOKWSA-N 464.587 5.030 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2sccc2C)ccc1NC(=O)C(C)C 224078392 MARBOQPGGKXQDH-LEWJYISDSA-N 450.633 5.532 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)o1 224255460 DOFPFQDCSFAFPI-LOSJGSFVSA-N 469.566 5.614 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 224339412 ZBFVXSJLFNBOJK-HNNXBMFYSA-N 471.812 5.215 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccccc1 224367400 UEHCUGHZUDKMIA-UHFFFAOYSA-N 455.579 7.068 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccccc3C)c2)cc1 224379010 NWVGYFUDIXALKZ-UHFFFAOYSA-N 461.558 6.182 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 224436229 VTONALYQEMXCPD-NRFANRHFSA-N 479.448 5.613 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 224632243 XYZKSBNLZXZNRB-HSZRJFAPSA-N 461.071 5.461 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCSCc1ccccc1Cl 224649873 DSBCAIBNDNEEFB-JCMHNJIXSA-N 454.979 5.062 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 224766242 JAMWHKYVJVDAFZ-VWLOTQADSA-N 483.439 5.701 0 40 JKAB Cc1cc(Cl)ccc1N(Cc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1)S(C)(=O)=O 224769373 DWZSSDWQBAFPEB-UHFFFAOYSA-N 465.059 5.559 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 224781080 NCIULQSBJLCAHG-AREMUKBSSA-N 491.031 5.418 0 40 JKAB COc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224931884 HPXANNGRQAXHBO-SFHVURJKSA-N 475.054 5.307 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)cc1 224940539 DBDGBKCBNLVZAM-UHFFFAOYSA-N 477.358 5.752 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 225144094 CBCCZDJWAWMLEJ-NRFANRHFSA-N 471.041 5.510 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225158778 YRMUZESPKZLSRG-RBUKOAKNSA-N 452.982 5.204 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 225398728 IDAIDBZVBLEVTO-SANMLTNESA-N 497.466 6.092 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C(C)C)c1 225542906 FLMFCNPGBBTFHY-RPBOFIJWSA-N 461.635 5.028 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 225693822 MMALQGWRYABPLL-VGOFRKELSA-N 465.421 5.403 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 225750628 IUEHMGGBDICHDS-VGSWGCGISA-N 463.043 5.163 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408535740 WESJSQGJPDHGLO-QGZVFWFLSA-N 463.386 5.186 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 408556944 FKXWZMLWVYYZKL-UHFFFAOYSA-N 486.593 5.672 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 408628527 YMUKVYDWCWHRHH-UHFFFAOYSA-N 494.613 5.622 0 40 JKAB O=C(O)/C(=C/c1cc(Cl)cc(Br)c1O)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408634812 VAUJKFNBCPEVRM-MLPAPPSSSA-N 487.162 5.464 0 40 JKAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 408670186 YONORFQFYZIKTK-KDSXSNECSA-N 494.588 5.058 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5cccc(C)c5)cc4)c3)C(=O)[C@@H]2C1 408682173 KDUFUNMLUUCZCA-IZZNHLLZSA-N 466.537 5.885 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)c(C)c1 408695140 QMZHZQOZHJEDPV-GOSISDBHSA-N 472.994 5.472 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nc2-c2cccc(C)c2)cc1 408697528 KEBCYFKSCKCBCS-UHFFFAOYSA-N 487.559 6.258 0 40 JKAB CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)C1=O 408815375 RGGRCGOYJLOAMT-PXNMLYILSA-N 473.175 6.001 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 408999166 PKSQLWBBKLZKSD-QFIPXVFZSA-N 450.922 5.051 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1 409019063 VPBKKIZERGAEQR-VIFPVBQESA-N 450.174 7.116 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1ccc(Cl)cc1 409109913 NTXHXVPLQSLBHS-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2cccc(F)c2)c(C)c1 409111535 JGCKZSWCJLBPHQ-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 409128002 HHHCDZWKEVLQNS-UHFFFAOYSA-N 464.631 5.571 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1c(CC)cccc1CC)S(=O)(=O)c1ccc(C)cc1 409137333 VSGGYIUEKHTMRW-UHFFFAOYSA-N 480.630 5.353 0 40 JKAB COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 409189082 CNANEJQTHSVOMW-HJLOVEEGSA-N 489.911 5.321 0 40 JKAB Cn1c(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)s/c1=N\C(=O)c1ccccc1F 409196339 UAAHLUVEDNAECW-YCNYHXFESA-N 464.565 6.968 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 409213486 WBQOMCBMAXETBC-GZTJUZNOSA-N 453.438 5.345 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)cc2)cc1 409241596 KCKGCUOHUHAZPG-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409268920 ZRBHUMCTTNJTKK-UHFFFAOYSA-N 491.440 6.259 0 40 JKAB CCC[C@@H](C)NC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 409271250 SWDRIMPALOZABU-HXUWFJFHSA-N 485.049 5.962 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cc(C)ccc2C)C1=O 409341208 ACZLAWGGAPSKBH-YBFXNURJSA-N 489.391 5.140 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O 409343064 CQFMXDDHOPOQBS-PXNMLYILSA-N 454.857 5.342 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Br)cc3C(C)C)o2)cc1 409363274 VJRVCSSRSPEJLN-UHFFFAOYSA-N 476.396 5.286 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)cc2C)n1CC 409365288 YXXBOUZRECLZJF-UHFFFAOYSA-N 475.014 5.277 0 40 JKAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc1-c1ccccc1 526052372 FVCNUFPFTFDYFI-GOSISDBHSA-N 454.617 5.539 0 40 JKAB CC(=O)N1CCCCCCCN(CC(=O)NCc2cccc(N3CCCCC3)c2)Cc2ccccc21 643576244 YUQCBJGCIKBQIQ-UHFFFAOYSA-N 490.692 5.112 0 40 JKAB Cc1nn(C)cc1CCC(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1CC(C)C 643582324 SKQJEAVUTGNJSA-VWLOTQADSA-N 460.622 5.109 0 40 JKAB COc1c(C)cccc1C(=O)N1CCN(CC(C)C)CCCN(C(=O)CC(C)C)c2ccccc2C1 2037912792 GKLIRAVYQRMAAG-UHFFFAOYSA-N 493.692 5.387 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2cc(C)cc(C)c2)c1C 871421 AWQRTKYHRBUWNJ-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccccc1Cl 902555 SYVQVFYVICJXDW-HSZRJFAPSA-N 466.944 5.106 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)N(C)c4ccccc4)ncnc3c2c2c1CCCC2 1244102 VKDQUAISNJEIKL-UHFFFAOYSA-N 476.671 6.072 0 40 JKAB Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 1331636 QDQPLEGIDJYETH-MHZLTWQESA-N 472.585 5.829 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc2c(c1)CCC2 1332039 ZINBCGYOSSXAFF-SANMLTNESA-N 484.506 5.270 0 40 JKAB C[C@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)Nc5ccccc5Cl)nnc4c23)C1 1339618 ISVGBIBKGGHZPF-LBPRGKRZSA-N 484.050 5.725 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1353319 VLXCNDSMTUSYPT-QFIPXVFZSA-N 452.986 5.008 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)c4ccc5c(c4)OCCO5)n12)CCCC3 1376508 LNUHOOMPZRHKKO-UHFFFAOYSA-N 480.615 5.087 0 40 JKAB COc1ccccc1N[C@H]1Oc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C)OCO3 1645448 VADYNSKBISMIIG-SFLYKWJJSA-N 479.529 5.048 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 1728984 NIEPOSGFJWLXAW-ITYLOYPMSA-N 461.517 6.189 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCc1ccc(OC)cc1 1746550 NYIJFOKEBBYXFK-UHFFFAOYSA-N 472.537 6.080 0 40 JKAB biogenic CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc(F)c4)c3)nc2c1 1851442 PHSSRXGNKIHNDI-AWEZNQCLSA-N 481.980 6.928 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(C)c(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 1953948 CMPGDCSFIALJQE-UHFFFAOYSA-N 489.959 5.077 0 40 JKAB COC(=O)c1c(NC(=O)c2sc3cc(C)ccc3c2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 2081448 MJFDXEISFILZEA-CYBMUJFWSA-N 476.063 7.115 0 40 JKAB CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(C(C)=O)cc5)o4)c(=O)n3n2)cc1 2260330 JLEUVQHPRHTCHC-JLPGSUDCSA-N 485.565 5.007 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCCC3 2271302 CAGUHDCMPXEVND-UHFFFAOYSA-N 470.660 5.850 0 40 JKAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCCc5ccccc5)ncnc4c23)CO1 2292385 VGRFVADPJVDKEK-UHFFFAOYSA-N 456.571 6.005 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)n3nc(NC(=O)COc4ccccc4)nc3N2)cc1 2405381 YWIIADZNDHJNCF-PKTZIBPZSA-N 489.963 5.104 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1 2412360 JYHYMHJBXGSCKT-UHFFFAOYSA-N 485.495 6.486 0 40 JKAB COc1cc(/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccc(C)cc1 2414066 KFUDNAXJTAETCQ-BKCHARRCSA-N 468.597 5.610 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1Cc1ccco1 2428960 BDDKSRQRUFNUCM-LJQANCHMSA-N 460.700 6.092 0 40 JKAB CCc1cc([C@@H](c2ccc(Br)cc2)N2CCCCC2)c(NC(=O)c2ccccc2)s1 2551866 OYGVLFFWHOQMAE-HSZRJFAPSA-N 483.475 6.901 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@H]2C)c(Cl)c1 2622962 UMMDEYFFANXFJQ-OXQOHEQNSA-N 456.015 5.784 0 40 JKAB Clc1ccc2nc(-c3nc4ccccc4s3)c(-c3ccccc3)c(-c3ccccc3Cl)c2c1 2631635 SYXNCYKTPRPBQT-UHFFFAOYSA-N 483.423 9.152 0 40 JKAB Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2nc(-c3cccs3)cc(C(F)(F)F)c12 3197648 UTAHADVZSXTQFV-UHFFFAOYSA-N 461.818 7.148 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccco2)nc2ccccc12 3244539 MYIHWXHDHOWQIU-UHFFFAOYSA-N 468.534 6.652 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3cccc4ccccc34)cc12 3244853 WHJGDKFRFCVDID-UHFFFAOYSA-N 459.502 5.483 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3256506 SOTOKPFVSMYSLW-MRXNPFEDSA-N 471.479 6.153 0 40 JKAB CC[C@@H](C)CCCCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2ccccc2c1=O 3269398 MEWFHEBJQUQUGP-MRXNPFEDSA-N 476.017 6.136 0 40 JKAB COc1ccccc1NC(=O)c1c(Nc2ccccc2C)sc(C(=O)c2ccc(Cl)cc2)c1N 3292439 CWPRBTVIPHNRQX-UHFFFAOYSA-N 492.000 6.528 0 40 JKAB Cc1cc(C(=O)COc2ncnc3sc4c(c23)CC[C@H](C)C4)c(C)n1CCc1ccccc1 3297450 XUFOEGQSHMOFPX-KRWDZBQOSA-N 459.615 5.739 0 40 JKAB Fc1ccc(-c2nnc(SCCOc3ccc(Br)cc3)n2-c2ccccc2)cc1 3299056 KSVOXZYNMTUBAA-UHFFFAOYSA-N 470.367 6.007 0 40 JKAB C[C@H](c1ccccc1)n1c(SCC(=O)c2ccc(Br)s2)nc2ccccc2c1=O 3299829 LSFZCLWUWVHGJH-CQSZACIVSA-N 485.428 5.805 0 40 JKAB c1csc(-c2nnc(Sc3nc(CN4CCCCC4)nc4sc5c(c34)CCCC5)o2)c1 3418551 WGUKYWOWYZNOBK-UHFFFAOYSA-N 469.661 5.819 0 40 JKAB Cc1nc2cnccc2n1-c1ccc(OCc2cccc(/C=C/c3nc4cc(F)ccc4s3)c2)cc1 3802549 DXTYGLAQRALLEG-LFYBBSHMSA-N 492.579 7.227 0 40 JKAB CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@]4(C)CC[C@H]4C(C)(C)C(=O)CC[C@]54C)[C@@H]2[C@@H]1OC3=O 5220661 NJVHLJAPSJFFSB-ZBXZNTLDSA-N 454.695 6.972 0 40 JKAB O=c1c2c3c(sc2nc(SCc2nc4ccccc4[nH]2)n1-c1ccc(F)cc1)CCCC3 8426300 IQMFXTAHTQTSFD-UHFFFAOYSA-N 462.575 5.634 0 40 JKAB O=c1[nH]c2c(oc3nc(-c4ccccc4)cc(-c4ccccc4)c32)c(=O)n1-c1cccc(Cl)c1 8450680 LKBHXSZMUWWVQC-UHFFFAOYSA-N 465.896 5.808 0 40 JKAB CC(=O)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCCC3)nn2C)cc1 8635310 LMQHBNUDHDGBQO-QTJGBDASSA-N 464.610 5.097 0 40 JKAB biogenic,in-vitro CN(C(=O)COc1ccc(Cl)cc1Cl)c1nnc(C23CC4CC(CC(C4)C2)C3)s1 8683901 OQWQRCYVOCYKSX-UHFFFAOYSA-N 452.407 5.355 0 40 JKAB aggregator COc1ccccc1-c1nnc(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1C 8685290 VKFMALOYCIXIFM-XMMPIXPASA-N 454.555 5.688 0 40 JKAB aggregator CC(=O)Oc1ccccc1/C=C/c1cc(C(F)(F)F)n(-c2nc(-c3ccc(F)cc3)cs2)n1 8753984 CXVRBDLMPPKJSP-DHZHZOJOSA-N 473.451 6.249 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cccc2ccccc12 8832237 WWSNZTOWONOCBC-MDZDMXLPSA-N 461.153 6.025 0 40 JKAB Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)cc(-c2nc3ccccc3s2)c1O 8835163 IOQXUMXRDGBGTM-JLHYYAGUSA-N 487.650 6.627 0 40 JKAB Cc1ccc(C(=O)Cn2cc(-c3ccc(C)cc3)nc2SCc2ccc(C(F)(F)F)cc2)cc1 8857266 ADOCROZTAICRSJ-UHFFFAOYSA-N 480.555 7.361 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@@H](C)Oc3ccccc3F)o2)c(C)n1Cc1ccc(F)cc1 8861156 XNYYCXRXQLDHAB-QGZVFWFLSA-N 483.540 5.929 0 40 JKAB Cc1ccc(NC(=S)NC[C@]2(C)C[C@H](NC(=S)Nc3ccc(C)cc3C)CC(C)(C)C2)c(C)c1 8892213 ZAWSLYKXQZMWLJ-SKCUWOTOSA-N 496.790 6.778 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3nc4cc(Cl)c(C)cc4s3)o2)cc1Cl 8893842 JGZVOPRIEYTAJL-UHFFFAOYSA-N 476.410 6.607 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)c1 8903087 GTQNAHYKNMGKPL-UHFFFAOYSA-N 487.625 6.924 0 40 JKAB O=C(NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12)c1cccs1 8924275 ZUZYFYNVUNRPQV-UHFFFAOYSA-N 457.418 6.181 0 40 JKAB CCOP(=O)(OCC)[C@H](Nc1nc2ccc(C)cc2s1)c1cccc(Oc2ccccc2)c1 8925897 HEYKAWGISOLMFM-DEOSSOPVSA-N 482.542 7.774 0 40 JKAB CCOc1cccc2cc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CC[C@H](C)C4)oc12 8960798 LFPBDCXJRWRUHQ-HNNXBMFYSA-N 488.634 7.547 0 40 JKAB COc1ccc2nc(Cl)c([C@H]3CC(c4ccc(Cl)cc4)=NN3C(=O)CCCC(=O)O)cc2c1 9043798 LEVUPIPVWBNAMN-OAQYLSRUSA-N 486.355 5.483 0 40 JKAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3OC(F)F)=NN12 9066655 JDWRESMQWLJNBI-SFHVURJKSA-N 478.337 5.016 0 40 JKAB C=Cc1ccc(CSc2nc(-c3cccc(Cl)c3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116459 UZTVDTOJWMIJJX-UHFFFAOYSA-N 488.012 6.625 0 40 JKAB Cc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccccc2)c1 9144437 LSJFMUBPYCKKEM-GDLZYMKVSA-N 494.602 7.284 0 40 JKAB C=Cc1ccc(COc2ccc(-c3n[nH]cc3Oc3ccc(C(=O)OCC)cc3)c(O)c2)cc1 9187796 FXFRKMPROKGNCT-UHFFFAOYSA-N 456.498 5.973 0 40 JKAB O=C(CCCSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)c1cccs1 9222598 UNWBXRGTBCTEAH-UHFFFAOYSA-N 485.432 5.909 0 40 JKAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(Cl)c(Cl)c3)=NN12 9232671 OSMIARPOUGEAAF-LJQANCHMSA-N 481.221 5.721 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2ccccc2Cl)cc1 9295387 PLCVYJVWHOTTOF-GOTSBHOMSA-N 492.004 5.217 0 40 JKAB COc1cc(NS(=O)(=O)c2ccc(C)cc2)c([C@@H](c2cccc(C)c2)c2ccc(C)o2)cc1OC 9310579 SIUSHAKHPWJGIJ-MUUNZHRXSA-N 491.609 6.203 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(C(C)(C)C)cc3)oc3ccccc3c2=O)cc1OC 9327645 VIGJRDVDMULBAB-UHFFFAOYSA-N 457.526 6.027 0 40 JKAB COc1cc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc(OC)c1OC 9354600 XGVDWHXYYHKELF-UHFFFAOYSA-N 474.538 5.319 0 40 JKAB Cc1ccc(-c2nnc(-c3ccc(C(=O)NCc4ccc(C(=O)N5CCCCC5)cc4)cc3)o2)cc1 9376340 KZJFSRQAQCOAIT-UHFFFAOYSA-N 480.568 5.268 0 40 JKAB COc1ccc(CC(=O)N(c2nc3ccccc3s2)c2cccc(Cl)c2C)cc1OC 9508868 DOHCCYPPDCXXCT-UHFFFAOYSA-N 452.963 6.183 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)NCc1ccco1 9561767 KOGVKFIWCDEHPD-UHFFFAOYSA-N 463.950 5.071 0 40 JKAB O=S(=O)(N[C@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1 9607388 RSMNDRKKRVZGSG-LJQANCHMSA-N 460.342 5.111 0 40 JKAB C[C@H]1CCC[C@@H](n2c(SCC(=O)Nc3nnc(-c4ccccc4)o3)nc3ccccc3c2=O)[C@@H]1C 9730344 IHGQNROXFJNAMJ-CSODHUTKSA-N 489.601 5.175 0 40 JKAB COc1cc2nc(SCC(=O)c3ccc(F)cc3)n3nc(-c4ccccc4)nc3c2cc1OC 9838625 DDCWZLQRUIAKKM-UHFFFAOYSA-N 474.517 5.076 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)nnc1-c1ccncc1 9869153 GZKISKLFNLSXMB-OAQYLSRUSA-N 473.627 5.332 0 40 JKAB C[C@H](OC(=O)c1ccccc1S[C@H](C)c1nnc(-c2ccccc2)o1)c1nnc(-c2ccccc2)o1 9958315 ZAHNAHKGKZZXOG-ZWKOTPCHSA-N 498.564 6.558 0 40 JKAB CCOc1cc(/C=C/C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)cc(Cl)c1OC 9983061 SNKNVDNCFUCURF-BQYQJAHWSA-N 492.277 5.615 0 40 JKAB O=C(COC(=O)/C=C/c1cc(Br)ccc1F)Nc1c(Cl)cccc1C(F)(F)F 9985494 VSTZMGYUBCXUJG-QPJJXVBHSA-N 480.639 5.456 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N[C@H](C)CCc2ccccc2)cc1Cl 10119266 ITDKVSUEGPWWTG-GOSISDBHSA-N 460.961 5.589 0 40 JKAB CCc1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1 10370234 JWBFMGBNPJXPCI-UHFFFAOYSA-N 477.413 5.774 0 40 JKAB CC(C)Oc1cccc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)c1 11120450 DAOFNUZVQGRGAH-UHFFFAOYSA-N 464.587 5.412 0 40 JKAB COc1ccc(/C=C/C(=O)Oc2cc(-c3ccc(Br)cc3)c3oc(=S)sc3c2)cc1 12273693 LARRQAGTJTZJPA-NYYWCZLTSA-N 499.407 7.281 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(c3ccccc3)C(C)C)n2C2CCCCC2)cc1 12555417 PYWQDBCMCVBAIK-UHFFFAOYSA-N 464.635 5.993 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccccc2Cl)sc(Cc2ccc3c(c2)OCO3)c1C 12624355 VTKLCIXXIOUTJS-UHFFFAOYSA-N 487.961 5.224 0 40 JKAB CCOc1cc(CN(CC)CC(=O)N2CCc3sccc3C2)ccc1OCc1cccs1 12744276 YWFDKHWDJRNKRV-UHFFFAOYSA-N 470.660 5.194 0 40 JKAB Clc1ccc(Oc2cccc([C@H]3C[C@@H](c4ccc(Br)cc4)Nc4ncnn43)c2)cc1 13097427 RWLWTXPUOCZRGA-FCHUYYIVSA-N 481.781 6.633 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 13120637 VCPRSESXGGOSHQ-NEPJUHHUSA-N 455.436 5.132 0 40 JKAB CC(C)CN(C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1)c1nc2ccccc2s1 13121404 LGWOQDKZIRIWKH-UHFFFAOYSA-N 472.654 7.476 0 40 JKAB CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)sc2c1 13302782 BIRZPKPARUJPGZ-UHFFFAOYSA-N 496.654 5.185 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13498167 CCSHNPKVDFUPLY-AREMUKBSSA-N 478.589 5.466 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13498238 LHHYDETZSWCVGH-MHZLTWQESA-N 474.626 5.635 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 13499375 RWBHZZRJHXPPPT-RUZDIDTESA-N 478.641 5.314 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)Nc4ccc(C(F)(F)F)cc4)ccc32)cc1 13583717 CZZAMCMLUYUKFQ-UHFFFAOYSA-N 474.504 5.408 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)c2C)cc1 13673478 GREHUCBYAAQSDA-HXUWFJFHSA-N 464.631 5.893 0 40 JKAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1cn(C)c2ccccc12 13956188 NGXSQYKOIIJYLN-UHFFFAOYSA-N 460.603 5.223 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccccc1 14067546 FDRGAPCOGXPGQP-UHFFFAOYSA-N 455.996 5.473 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1 14200077 DZERRRWYNFILCA-XMMPIXPASA-N 459.933 5.004 0 40 JKAB CN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)CC1 14273665 XCLMYDJGZWIZCN-VQHVLOKHSA-N 456.373 5.657 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl 14274487 AIWQBISEJLJQSS-UHFFFAOYSA-N 481.721 5.565 0 40 JKAB CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2Cl)CC1 14279367 KWCHROYRUUBBPE-UHFFFAOYSA-N 492.790 5.828 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NC(=O)c1cccc2ccccc12 14405125 NLOSLBQQYGMHFC-UHFFFAOYSA-N 460.537 6.147 0 40 JKAB COc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1Br 15082334 MOSMDFVQKMMOTH-ZDUSSCGKSA-N 476.323 5.498 0 40 JKAB COc1ccc(-c2nc(CC(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)cs2)cc1OC 15321686 RARVOABHQSLXOC-UHFFFAOYSA-N 487.606 6.285 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2cc(Br)ccc2OCc2ccccc2)N3)C1 15947293 NHBMDTCNQJCHEH-QFIPXVFZSA-N 498.446 5.897 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)ccc21 16162876 JQUJYOLAHNUUHI-UHFFFAOYSA-N 490.412 5.380 0 40 JKAB CC1(C)CC(NC(=O)Nc2cccc(Cl)c2)CC(C)(C)N1C(=O)Nc1cccc(Cl)c1 16577747 QCXVPJGGTNLSFX-UHFFFAOYSA-N 463.409 6.369 0 40 JKAB CCc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 16749772 CRQUEDBYAAPFOZ-SANMLTNESA-N 469.537 5.161 0 40 JKAB Cc1ccc(SCc2nn(CC(=O)Nc3cccc(C)c3)c(=S)n2-c2cccc(C)c2)cc1 16768527 AOWIVZFWPJLJGJ-UHFFFAOYSA-N 474.655 6.260 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 16827545 BVXXXVVNUISMBQ-INIZCTEOSA-N 492.988 5.744 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 19624917 XBKMVDXPVAWXSQ-DEOSSOPVSA-N 470.516 5.774 0 40 JKAB O=C([C@H]1Cc2ccccc2CN1Cc1ccc(O)cc1)N(CCc1ccccc1)Cc1ccccc1 19809830 XUBQTHDXFFIAEC-WJOKGBTCSA-N 476.620 5.591 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 19973094 QCNUEFIDRSMQPS-AREMUKBSSA-N 496.615 5.353 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2Cl)cc1 20107050 KIHMDCJPZMEVLE-JOCHJYFZSA-N 454.979 5.257 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 20460007 XTQBPYZUVWHIDK-SFHVURJKSA-N 456.995 5.557 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccccc1Cl 20983098 PZJSWRWMZFOPEL-UHFFFAOYSA-N 468.991 5.226 0 40 JKAB CC(C)c1ccc(Cc2cnc(NC(=O)c3ccc4noc(-c5ccc(Cl)cc5)c4c3)s2)cc1 21147082 OFSOBZHGFHOBAH-UHFFFAOYSA-N 488.012 7.571 0 40 JKAB COc1ccc(CCNC(=O)c2[nH]c3ccccc3c2NC(=O)c2ccc(Cl)cc2)cc1OC 21361789 QLBBWNMSLNLJSE-UHFFFAOYSA-N 477.948 5.063 0 40 JKAB biogenic CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 21595497 YKDYHFJTTYXUDY-UHFFFAOYSA-N 462.977 7.242 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc(-c2nc3ccccc3s2)c1O 22535897 AJUCEJJROZUWIH-UHFFFAOYSA-N 453.976 5.758 0 40 JKAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)s1 24701359 RILFONUMCOTUKH-UHFFFAOYSA-N 491.642 5.125 0 40 JKAB CC(C)n1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21 26892485 USGKHYXJISAYPE-NPTPTYOFSA-N 467.581 5.885 0 40 JKAB in-vitro Cc1cc(NC(=O)c2ccc(/C=C3\SC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)no1 27229706 MVMGUQBFVLGMRG-YVLHZVERSA-N 473.432 5.495 0 40 JKAB Cc1cccc(N2C[C@H](c3nc4ccccc4n3Cc3ccc(Br)cc3)CC2=O)c1 27792587 KIMHNTFPRLYRBL-LJQANCHMSA-N 460.375 5.676 0 40 JKAB CCCCc1noc([C@H](C)Sc2nc3ccc(Br)cc3c(=O)n2CCCOCC)n1 27810838 GRXIOKZEDRQGSJ-AWEZNQCLSA-N 495.443 5.165 0 40 JKAB CC1=C[C@@H](CNC(=O)Nc2ccc(Cl)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 30881830 CNQFQGHSYZVQRX-HWBMXIPRSA-N 483.056 5.760 0 40 JKAB biogenic,in-vitro O=C(CSc1ccc(Cl)cc1)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 32115007 DDPJQVMBSOUSQX-UHFFFAOYSA-N 479.388 7.686 0 40 JKAB Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NS(=O)(=O)c1cc(Cl)ccc1Cl 32610122 QEDUWDVMDDQJLK-UHFFFAOYSA-N 462.761 5.448 0 40 JKAB COc1cc(C(=O)Nc2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)cc(OC)c1OC 32623574 FRZCTDWSRAATBG-UHFFFAOYSA-N 465.893 5.335 0 40 JKAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(C)cc4C)o3)c3ccccc3n2)cc1 32906118 ANPGQPROCVMNPI-UHFFFAOYSA-N 480.593 6.608 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3cc(-c4ccccc4)[nH]c3c(=O)n2Cc2ccccc2)c1 33022221 BXWAGOKHRNBUHD-UHFFFAOYSA-N 480.593 5.479 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3cccc(Cl)c3)cc2Br)cc1Cl 33722991 GSGJURZJRIUJHN-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB O=C(CSc1ccccc1Cl)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@H]1c1cccs1 33752719 ZTKCGZQNKATUCD-YPODGNFJSA-N 485.099 7.378 0 40 JKAB CC[C@H](NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)C12CC3CC(CC(C3)C1)C2 40033623 PRQVXKPNVGFVBW-MHLWUJJFSA-N 476.583 5.669 0 40 JKAB Cc1cccnc1NC(=O)C1CCN(c2nc(-c3cccs3)nc3sc(C)c(C)c23)CC1 40149375 BGSFCMIDYMZWNW-UHFFFAOYSA-N 463.632 5.595 0 40 JKAB Cc1nnc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(C(F)(F)F)c2)s1 44087698 YNBQDHVJVLRKJY-UHFFFAOYSA-N 475.521 5.449 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)c1ccccc1 44880532 KYOGPEBHGDQLOO-NDEPHWFRSA-N 484.621 5.963 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2ccc(Cl)cc2Cl)C4)cc1 61997661 LGVPUQNGXGNPHO-UHFFFAOYSA-N 468.336 6.128 0 40 JKAB biogenic O=C(Cc1csc(NC(=O)c2cccs2)n1)Nc1ccc2[nH]c(-c3cc(F)ccc3F)nc2c1 68739878 PQPIIANMIKLHMW-UHFFFAOYSA-N 495.536 5.460 0 40 JKAB COc1cc(NC(=O)C(C)(C)Oc2ccc([C@@H]3CC3(Cl)Cl)cc2)cc(OC)c1OC 72405618 XTSNUAZVCBQILW-INIZCTEOSA-N 454.350 5.170 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1cccc2ccccc12)CC(=O)O3 79194158 BAIGPTHTFBKKCQ-KAMAGFTJSA-N 498.575 6.468 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@@H]2O[C@@H]3c4cccc(O)c4O[C@](C)(CCc4ccccc4)[C@H]3C[C@@H]2C1 95951580 CBUOMAVXCXEYDS-AVQDPAIZSA-N 479.617 5.879 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=O)N(c4cccc(Cl)c4)[C@@]2(C)Oc2ccccc23)c(C)c1 100032627 COUXTHNVBCQKDP-FXSPECFOSA-N 461.949 5.591 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(Cl)cc1 100425235 WJBUYSZQSZMZHP-MMTVBGGISA-N 456.973 7.300 0 40 JKAB CCOc1ccc(NC(=S)N2[C@@H]3CC[C@@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)cc1 100433981 IPMNMIIPBXKKNP-HFGKEZCYSA-N 482.694 5.046 0 40 JKAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCc4c(Cl)cccc4Cl)cc3)C(=O)[C@@H]12 101459721 SGHNGZUXFDJZOI-IWMXFIMRSA-N 456.325 5.052 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC 102328599 PRMWWNRKXKTDIJ-DFEOGRTESA-N 467.591 5.528 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1 105899597 GCBNAOKXIHRNIK-NSIYGSDQSA-N 461.561 5.736 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1cccc(C)c1 106689581 SRCCBLJSMITTOL-MYYYXRDXSA-N 477.557 6.348 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4oc(-c5ccc(Br)cc5)nc4c3)o2)cc1C 108130155 ZLYKDJBFGJIOIV-UHFFFAOYSA-N 487.353 7.386 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccc(C)cc1 113962897 VVYMLNJAFRLNEP-VWLOTQADSA-N 464.631 5.459 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2F)C(=O)N1Cc1ccc(Cl)c(Cl)c1 214884418 RIPWVPVHRYYRLG-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222778623 LJTXWASEYOEZAX-VWLOTQADSA-N 497.010 5.270 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 222785514 ZAZODDNWKBFTNF-HHHXNRCGSA-N 495.038 5.824 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1cccc2ccccc12 222831344 BMKLWRPPSYPIRU-UHFFFAOYSA-N 464.974 5.005 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 223016122 GBHTVINWEJYYMK-SFHVURJKSA-N 473.455 5.233 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)c2)cc1 223216841 NVSABGTWADKISD-KRWDZBQOSA-N 469.006 5.429 0 40 JKAB Cc1ccc([C@@H](NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)c2ccccc2)cc1 223266019 HABUHZSJWUMZMO-ULURBUQBSA-N 466.606 6.042 0 40 JKAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223283165 PPEIJYWNQNCZKD-GDLZYMKVSA-N 486.656 5.574 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 223410576 RKVVFBCREILFNZ-VWLOTQADSA-N 499.051 5.738 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 223564335 PVRPJCBNKAYGKI-JOCHJYFZSA-N 481.489 5.950 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2cc(Cl)ccc2C)cc1 223602606 OZFHUFPXYYZOEB-HXUWFJFHSA-N 471.022 5.072 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1C 223637260 CDNCEMYUUGIQNZ-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 223714004 HUZBZFGIWVPESS-AREMUKBSSA-N 497.466 6.011 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OCC)c(OCC)c1 223869703 PNBBSBJKRPJVLB-KRWDZBQOSA-N 495.447 5.277 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1Cl 224039212 CZHQWXOLDBCORW-UXHICEINSA-N 480.442 5.652 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)s1 224078634 XQOGMUKXKQUPHM-VXKWHMMOSA-N 450.633 5.532 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1Cl 224109420 XVPZRIRFVMQXBG-SANMLTNESA-N 463.021 5.357 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(CSc3ccc(C)cc3)c2)cc(C(=O)OC)c1 224342946 GGYBLXNBTHUHHL-UHFFFAOYSA-N 479.554 5.121 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccccc1C 224379820 MEQIMOWOANDZKG-UKTHLTGXSA-N 470.613 5.444 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1Cl 224383455 WIIDVGWWAOWQBY-KAYWLYCHSA-N 488.056 7.604 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224413221 NEVHASYSOBJLGU-SFHVURJKSA-N 465.421 5.179 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 224435189 AOHBROUGAGBDND-XMMPIXPASA-N 475.460 6.101 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224512935 YQTIUTQONGBUCB-FQEVSTJZSA-N 461.071 5.444 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 224582075 XFIOVRPBQVOVGY-RPWUZVMVSA-N 471.538 5.226 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1COc1cccc2ccccc12 224633171 ZAXBKBXXKBISBT-UHFFFAOYSA-N 461.945 6.732 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc(C)c1Cl 224758132 SBKWINXYPBTWIR-SANMLTNESA-N 493.047 5.500 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224836763 GATVJYUQCMXDLH-MUUNZHRXSA-N 472.629 5.319 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 224944966 YEIVHDQSTIABKJ-CYBMUJFWSA-N 476.231 5.786 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1C1CCCC1 225041556 PRIZIMITVIHSQG-KAYWLYCHSA-N 473.690 6.090 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1C 225164657 UPDSRBLVTNRDJF-SXOMAYOGSA-N 481.625 5.706 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225191863 XRNNJWFUSKEICH-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 225370759 UACGXDQVYQNQOF-AREMUKBSSA-N 493.047 5.584 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1 225376519 CBWGYYLQEZCUMK-WUFINQPMSA-N 498.627 6.510 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 225377172 NCUYXFQJWIMFDR-RTBURBONSA-N 477.070 5.553 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CSc4ccccc4)cc3)C2)cc1 225518388 ZWSFZMZIFJAWHI-JOCHJYFZSA-N 480.655 5.327 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2)o1)Nc1ccccc1F 225619060 CFTDEQMSSIHWJH-IZZNHLLZSA-N 486.572 5.482 0 40 JKAB CSc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225801208 XRNZJMGFVVSPLI-UHFFFAOYSA-N 477.032 5.287 0 40 JKAB COCCOc1ccc(NC(=O)C(Cc2ccccc2)(c2ccccc2)c2ccccc2)cn1 225936190 NLPVYNCHLFKEQQ-UHFFFAOYSA-N 452.554 5.274 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)C(Cc1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 225937204 XYXYPTALXJFHGA-UHFFFAOYSA-N 495.928 7.406 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 226405345 UTDUNZNSGCGVMQ-KUGSLXLQSA-N 484.596 5.158 0 40 JKAB COc1cccc(CN(CCc2ccccc2)C(=O)COc2ccc(C(C)C)cc2C(=O)O)c1OC 257258381 KTPSEVKRGLXKNG-UHFFFAOYSA-N 491.584 5.176 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1 408665466 LYRURJKRLFFYTG-UHFFFAOYSA-N 488.165 5.047 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 408678835 DKXJQQKPBJLFOO-HZPDHXFCSA-N 465.764 5.379 0 40 JKAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)c1 408697879 METKFCFLRKGYOP-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2cccc(Cl)c2)cc1 408698830 PWPIABYAFHGISP-UHFFFAOYSA-N 468.944 6.392 0 40 JKAB CCCCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408799014 JPSMJFLDXNECRJ-VKAWOMGVSA-N 499.700 8.073 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(C)C 408800661 QKJPCRQXZXNHGJ-BQGVZHOESA-N 479.666 6.784 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O 408877314 UPTMJKAPHBTVOJ-MFOYZWKCSA-N 484.883 5.433 0 40 JKAB O=C(Nc1ncnc2oc(-c3ccco3)c(-c3ccco3)c12)c1cccc(Br)c1 408975897 OWOJWJCNPUCOBA-UHFFFAOYSA-N 450.248 5.758 0 40 JKAB O=C(c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N(CCO)c1ccccc1 408977296 IAXHJRRKQHDEAX-UHFFFAOYSA-N 457.580 5.726 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3F)c(Cl)c2)C(=O)N1CCc1ccccc1 409007014 MPPLZZZTGIUOAR-HAHDFKILSA-N 467.949 6.337 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 409076444 AJFPERGIGVYBRG-BKUYFWCQSA-N 493.431 6.444 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccc(Cl)cc3)C2=O)cc1 409096283 DCTRYKZBZJIQBJ-KGENOOAVSA-N 481.961 5.204 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)c2ccccc21 409116462 PJCUOEQIDSPRIY-STZFKDTASA-N 478.386 6.334 0 40 JKAB O=C1S/C(=C/c2cccn2-c2cccc(Br)c2)C(=O)N1CCCc1ccccc1 409133799 SBOMLGAUUODPPX-LTGZKZEYSA-N 467.388 5.909 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 409140155 FFXUWVULOZTUSE-UHFFFAOYSA-N 456.995 5.299 0 40 JKAB CCCC(=O)N[C@@]1(C)C[C@@H](c2cc(Br)cc(OC)c2O)O[C@H]2C[C@@H](C)CC[C@@H]21 585262267 JLBSZDIZGORGBC-VZHPTFMASA-N 454.405 5.105 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2[C@@H]4[C@@H](C(C)C)CC[C@@]4(C)CC[C@@]23C)C1(C)C 2061000127 OARSBVJBXGMAEH-QDWUWVBQSA-N 470.782 8.676 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccnc2)n2nc(-c3ccccc3Cl)nc2N1 646482 XWZAFBPRSOTKIF-QFIPXVFZSA-N 456.937 5.230 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccncc2)cc1 664056 ZHKFCLNJFGJEDH-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1)NCCc1ccccc1 706007 OANKLASMIHKYDX-UHFFFAOYSA-N 475.639 5.319 0 40 JKAB O=C(Nc1cccc(O)c1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 866791 BRARPZNEZDBQCR-IRXDYDNUSA-N 481.272 5.264 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)Nc3ccccc3)cc2c1 884022 IOFVHRXTXIUXCT-UHFFFAOYSA-N 457.599 5.498 0 40 JKAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NC(c1ccccc1)c1ccccc1 902180 VHFVMPDSBHMCIR-UHFFFAOYSA-N 469.488 5.753 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c(OC)c1 920100 LGCFWDZOJNMJDW-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2cccc(F)c2)cc1 922022 HMNYVESWQWFXEK-SANMLTNESA-N 480.605 5.662 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 1158504 NYVCNRYCZUCTMK-UHFFFAOYSA-N 457.861 5.072 0 40 JKAB Cc1cccc(C(=O)N2CCc3cc(-c4nc(NC(=O)c5ccncc5)sc4C)ccc32)c1 1354561 HYNLMUWSAOQMHC-UHFFFAOYSA-N 454.555 5.277 0 40 JKAB O=S(=O)(c1ccccc1)c1cnn2c(-c3ccc(-c4ccc(Cl)cc4Cl)o3)ccnc12 1393586 KVZWILXJBOHRNF-UHFFFAOYSA-N 470.337 5.796 0 40 JKAB CC(C)(C)c1ccc(OCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1844245 CPUHKHHIORFYRJ-UHFFFAOYSA-N 461.005 6.874 0 40 JKAB CCc1cc(I)ccc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 1849215 DIIBAMFRSSJONI-UHFFFAOYSA-N 496.142 6.128 0 40 JKAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nnc2sc3ccccc3n12 1895216 TVEROGKIQKRTTI-UHFFFAOYSA-N 484.584 5.173 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4cccc(C)c4)cc3)c3ccccc3n2)cc1 2078818 MCWGMRQQWVZMJR-UHFFFAOYSA-N 460.533 7.263 0 40 JKAB O[C@@H](CNc1ccccc1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2083399 VLMIOOVEKQJJJA-NDEPHWFRSA-N 468.600 7.602 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccccc2)cc1 2128634 WNRGLVBHWHSTNH-UHFFFAOYSA-N 498.530 6.083 0 40 JKAB CCOc1ccccc1[C@@H]1N(c2ccccc2)N=C(C(C)=O)N1c1ccc(NC(=O)C(C)C)cc1 2177843 IYSDEIXOGONEER-NDEPHWFRSA-N 470.573 5.608 0 40 JKAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2ccc(Cl)cc2)cc1 2224283 CVWCDUBZHBJHOQ-JOCHJYFZSA-N 497.979 5.019 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(Cl)cc2C)cc1 2239104 LSZINBVHOVVVLM-UHFFFAOYSA-N 469.035 5.921 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccccc4F)Oc4ccccc43)[C@@H](c3ccc(C)cc3)N2N1 2247782 HMAOLERWPLDRCG-RPWUZVMVSA-N 456.546 5.629 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)n(CCC(C)C)c5ccccc5c4=O)cc3)sc2c1 2290566 ZGVQZHHMEVAJFX-UHFFFAOYSA-N 497.620 6.591 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1 2301438 GRNOCEVVIPHYDN-QFIPXVFZSA-N 490.650 5.828 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(F)c(F)c2)cc1 2362947 NZNVEIGCFUSRMA-UHFFFAOYSA-N 496.539 5.254 0 40 JKAB CCOc1cc2c(cc1OCC)[C@H](c1ccc(Br)cc1)N(c1ccc(C)cc1)C(=O)C2 2406539 HCQZCBHCVLSTOL-SANMLTNESA-N 480.402 6.234 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)cc1 2426241 JMJLDOWKVJAUQY-HSZRJFAPSA-N 480.347 5.896 0 40 JKAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1sc2c(c1C(N)=O)CCCC2 2653047 QKPIVAMVYSLJAK-KRWDZBQOSA-N 473.948 5.473 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(F)cc4)n2)Cc2cccc(C)c2O3)cc1 2691180 JFQMPVOYMKFPNM-UHFFFAOYSA-N 471.557 6.327 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(Cl)c2)c2ccccc23)cc1C 2693115 YOEYFLYXZOVQAP-UHFFFAOYSA-N 463.950 5.124 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 2741567 IPEJASBGGPFXIO-ZIAGYGMSSA-N 498.472 6.789 0 40 JKAB O=C(COc1c(Cl)cc(Cl)cc1Cl)N1CCS[C@H]1c1ccc(Cl)c(Cl)c1 2782904 GMEUMHZBNIRXTB-KRWDZBQOSA-N 471.620 6.607 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1Nc1ccc(SC(F)F)cc1 3201232 RVWAGCOTQKKXLQ-UHFFFAOYSA-N 454.420 6.896 0 40 JKAB Cc1cc(NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)n(-c2ccccc2C(F)(F)F)n1 3215484 ZXURLKMPVWMRMW-UHFFFAOYSA-N 490.460 6.806 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 3229037 UKZCQTNVZLZXDR-DEOSSOPVSA-N 490.606 5.295 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(C)c1 3242990 MOKZKCWLKOPDCS-UHFFFAOYSA-N 483.597 5.854 0 40 JKAB COc1ccc(C)cc1Nc1nnc(SCC(=O)c2nnc(-c3ccc(Cl)cc3)o2)s1 3280332 WNHMVHVHCNPKEZ-UHFFFAOYSA-N 473.967 5.277 0 40 JKAB COc1cccc(/C=C/C(=O)O[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1OC 3302489 IOZARJXXIIWRTB-LCJITAHGSA-N 486.351 5.947 0 40 JKAB COC(=O)c1ccc(COc2ccc3c(=O)c(Oc4ccccc4F)c(C(F)(F)F)oc3c2)cc1 3303203 IAVLXSVELKYHHX-UHFFFAOYSA-N 488.389 6.109 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Sc3cc(C)ccc3C)cc2)c1 3328310 PULDYIZSPNIMRE-UHFFFAOYSA-N 468.644 5.737 0 40 JKAB COc1ccccc1-c1nnc(SCc2nc(N)nc(Nc3ccccc3C)n2)n1-c1ccccc1 3449885 RZEHWPFCTYOSMV-UHFFFAOYSA-N 496.600 5.054 0 40 JKAB O=C(CCCSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)c1ccc(F)cc1 3456517 YDIHGVMCUDLFEZ-HXUWFJFHSA-N 459.974 5.672 0 40 JKAB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(OCc3ccccc3)cc2)N2C(=O)CCSC2=N1 3652424 QYUFYALWLDLJPO-XMMPIXPASA-N 464.587 5.115 0 40 JKAB CCS(=O)(=O)Nc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 6155172 WZWIZKDOCVWHLK-UHFFFAOYSA-N 467.388 6.093 0 40 JKAB COc1ccc(C(=O)c2sc3nc(-c4cccs4)cc(-c4ccccc4OC)c3c2N)cc1 8448458 WOEZVNOIZYPABA-UHFFFAOYSA-N 472.591 6.522 0 40 JKAB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccccc2)nc(-c2ccncc2)n1 8623425 GNEFEOZCKUCMKC-CAOCKLPOSA-N 485.632 5.869 0 40 JKAB biogenic,in-vitro O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1ccccc1-c1ccccc1 8708513 YOVLYTZRADXDCS-UHFFFAOYSA-N 451.935 5.700 0 40 JKAB CCCCOc1ccc([C@H]2SCC(=O)N2Cc2ccc(OC(F)F)c(OC)c2)cc1OCC 8881226 YPBPEORSGUWTFZ-HSZRJFAPSA-N 481.561 5.648 0 40 JKAB C[C@H](c1nnc(SCc2nc(-c3cccc(Cl)c3)no2)n1-c1ccc(F)cc1)N(C)C 8892875 LBDZVTZHSANWSK-CYBMUJFWSA-N 458.950 5.025 0 40 JKAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N1CCN(C(=O)c2cccs2)CC1 9056743 ABAUTHKVBQQKPH-UHFFFAOYSA-N 479.552 5.092 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cc(Cl)ccc3Cl)n(-c3ccccc3)c(=O)c2c1C 9059069 QRMXKKOHUZSIKP-UHFFFAOYSA-N 490.437 6.102 0 40 JKAB COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C)cc3)nc2c1 9111340 KZVNYKRJSHRKPX-UHFFFAOYSA-N 454.939 5.145 0 40 JKAB COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)nnc1-c1cccs1 9125615 YDZGDSKEGUWRFD-CYBMUJFWSA-N 471.995 5.172 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)c1 9166287 OLJZWPGXVSTVHJ-UHFFFAOYSA-N 464.012 5.055 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)cc2)cc1Cl 9237199 SCRYCBBZIZVNNV-FCHUYYIVSA-N 492.004 5.313 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 9308093 RYESAIWKVSOQQK-UHFFFAOYSA-N 491.350 6.250 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccc(OC)cc2)cc1 9309548 CVQCULSKUUYLBU-UHFFFAOYSA-N 479.989 5.970 0 40 JKAB CCc1cccc(C)c1-n1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1S[C@@H](C)CC 9390973 UMDGNDUWZAVRCW-MBBDBFLNSA-N 466.695 5.861 0 40 JKAB CCc1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1OCc1cccc(OC)c1 9410251 ADXRLAUDSSEARE-UHFFFAOYSA-N 472.541 5.679 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2Cl)n2ncnc2N1 9427117 WJKQJEUNIFXNHR-XMMPIXPASA-N 471.948 5.438 0 40 JKAB Cc1ccc(C2=C(NC(=O)c3ccco3)S/C(=C\c3ccccc3)N2Cc2ccccc2)cc1 9472203 DSZCLZZECOQURK-XHPQRKPJSA-N 464.590 6.892 0 40 JKAB CCN(CC)C(=O)[C@@H]1CCCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)C1 9531145 LJPOMNYNHYZZON-OAQYLSRUSA-N 488.035 5.826 0 40 JKAB COc1ccc(OC)c(Nc2nc(NCc3ccc(C)cc3)nc3c2cnn3-c2ccccc2)c1 9573589 STTRLABWJCKTGM-UHFFFAOYSA-N 466.545 5.497 0 40 JKAB O=C(CSC1=NC2(CCCC2)N=C1c1ccc(Br)cc1)Nc1ccc(Cl)cc1 9599311 UKQYQFKPJQAYPB-UHFFFAOYSA-N 476.827 5.946 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3c(Cl)cccc3Cl)c2n1 9632377 JUWOPFSOUFLFAS-UHFFFAOYSA-N 488.154 5.718 0 40 JKAB CCN(CC)c1ccc2cc(-c3nc(-c4ccc(C)cc4)cs3)/c(=N/Nc3ccccc3)oc2c1 9680396 LBQQGICXCNIDHQ-BLCKFSMSSA-N 480.637 7.306 0 40 JKAB O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCC3)[C@@H]1CCCC[C@@H]1c1nc2ccccc2s1 9712390 SLKZTAPKTYUUJH-UONOGXRCSA-N 465.600 5.100 0 40 JKAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCC(c2nc3ccccc3s2)CC1 9816498 KVQFPVAFCGSWKD-UHFFFAOYSA-N 461.635 5.578 0 40 JKAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CCOC 10028769 YZFDTLHITYPBKV-UHFFFAOYSA-N 485.462 5.101 0 40 JKAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 10218709 KOFHVJCKAAXEIV-UHFFFAOYSA-N 466.584 5.165 0 40 JKAB CC[C@@H](NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccc(Cl)cc1 10844905 PXBLIKARNTUJJU-GOSISDBHSA-N 480.417 5.356 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)C2CCCC2)c(OC)c1 12476688 PGQAVHGWDCFNJY-SANMLTNESA-N 484.662 5.269 0 40 JKAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)Nc1nc2c(s1)CCCC2 12568219 YPMFUDKZZIRNAX-ZDUSSCGKSA-N 482.656 5.247 0 40 JKAB C[C@H]1CCc2sc(-c3nnc(SCc4nc5ccc(Cl)cc5n4CCO)o3)cc2C1 12628260 WTHWOCKDHQLXMG-LBPRGKRZSA-N 461.012 5.211 0 40 JKAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)C(=O)Nc2ccccc2)[C@H]2CCCc3ccccc32)o1 12641759 WDHHQVNFOQBLQP-ZCYQVOJMSA-N 487.600 5.089 0 40 JKAB COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OCc1cccc(C(F)(F)F)c1 12659643 PDIDWZABJCDBQC-WOJGMQOQSA-N 499.510 6.918 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(SCc2cscn2)cc1 12773299 XDNCTGORFUCGLG-UHFFFAOYSA-N 479.549 5.543 0 40 JKAB CSCC[C@H](NC(=O)COc1ccc(-c2ccccc2)cc1Cl)c1nnc2ccccn12 12807259 NUQPEZFBESFLJF-FQEVSTJZSA-N 466.994 5.039 0 40 JKAB COc1cc(NC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccc1N1CCCC1=O 12823953 REHKLTRIGVXUHW-UHFFFAOYSA-N 450.922 5.307 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@@H](C)C(=O)NC[C@@H](C)c2ccccc2)cc1 13039113 KREMBJLEUGIZHD-RTWAWAEBSA-N 490.625 5.191 0 40 JKAB Cc1cc2nc(-c3ccc(SCC(=O)N(C4CCCCC4)C4CCCCC4)nc3)[nH]c2cc1C 13086535 SHDDQRFEDYYLIA-UHFFFAOYSA-N 476.690 6.828 0 40 JKAB Cn1c(SCc2c(C(=O)O)sc3cccc(F)c23)nnc1-c1ccc(C(C)(C)C)cc1 13396498 OREVYTKOOPOSPN-UHFFFAOYSA-N 455.580 6.124 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2cccc(Cl)c2)c1 13423944 VVSOEPILNYSWTO-UHFFFAOYSA-N 498.029 5.651 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13494670 KSDOFOVFDHIYSM-VWLOTQADSA-N 470.621 5.482 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N(C(=O)Cc1cccs1)c1ccccc1F 13497710 OBYOSISANJQAIF-DEOSSOPVSA-N 470.997 5.916 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)c3cccc(Cl)c3)cnc2n1Cc1cccc(Cl)c1 13509815 DAYCBMVQQRJMOC-UHFFFAOYSA-N 467.400 6.690 0 40 JKAB Cc1ccc(C(=O)N2CCc3cc(-c4nc(NC(=O)CN5CCCCCC5)sc4C)ccc32)cc1 13564976 DSRHPDRYAXFWBL-UHFFFAOYSA-N 488.657 5.444 0 40 JKAB CN(c1ccc2sc(C(=O)Nc3ccccc3Sc3ccccc3)cc2c1)S(C)(=O)=O 13609831 UTIMHYGRLCHMRA-UHFFFAOYSA-N 468.625 5.701 0 40 JKAB CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 13727720 ONVYWEVADDVYTJ-NDEPHWFRSA-N 494.639 5.242 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=c1/sc2nc(-c3ccccc3)c(-c3ccccc3)n2c1=O 13750525 VYAFLUBINWFYBO-DEDYPNTBSA-N 479.388 5.953 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3c(F)cccc3Cl)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 13811462 DNMZZPBAOQSDOY-QHAWAJNXSA-N 490.840 5.549 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3cc(C)c(C)cc3o2)c1 13847609 YDCYBRVTVCNIJN-UHFFFAOYSA-N 479.989 6.209 0 40 JKAB C[C@@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 13870504 MKCORKUSAWWHRA-CQSZACIVSA-N 486.022 5.463 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2Cc2ccc(F)cc2)c1 13942488 ZJQOAVUFTVSGQA-GDLZYMKVSA-N 462.524 6.728 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)cc1 13944546 BJAUDDXXFPZXQF-INIZCTEOSA-N 498.008 5.011 0 40 JKAB COc1ccc(-c2nn(Cc3ccc(Cl)cc3Cl)c(-c3ccc(OC)cc3)c2Cl)cc1 13960475 YTRBIGKEFFUIDC-UHFFFAOYSA-N 473.787 7.243 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1 14269270 FAZXRBQLIBIATE-UHFFFAOYSA-N 456.567 6.019 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 14273096 DXLQIOXIZNFPQZ-JLHYYAGUSA-N 457.357 7.034 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 14291050 STRXLKBEJDAIPI-UHFFFAOYSA-N 484.427 5.642 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2ccccc2c1)c1cc(Cl)ccc1Cl 14401358 DMJDWJCDVPZVCP-UHFFFAOYSA-N 451.375 5.332 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccccc3)nc2C(=O)Nc2nccs2)cc1 15835359 LKODFCLGDQGPIZ-UHFFFAOYSA-N 450.614 5.937 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2C)n2nc(-c3ccc(Cl)cc3)nc2N1 15913268 ZWZZHAJSTBNYJD-DEOSSOPVSA-N 470.960 5.939 0 40 JKAB CC[C@H](Sc1nnc(CNc2cccc(OC)c2)n1C1CCCCC1)C(=O)Nc1cc(C)on1 16122193 HJDKCUUKIKOPMU-FQEVSTJZSA-N 484.626 5.210 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2OCc2ccccc2Cl)N1c1cccc(C)c1 16349530 JXBLMJCWKXQDBF-SSEXGKCCSA-N 496.010 7.155 0 40 JKAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4ccc(Cl)c(Cl)c4)c(Cl)c1=O)(C3)C2 16385567 NZGJUYTVKZQWGZ-DRUBFKJYSA-N 482.795 5.717 0 40 JKAB C[C@@]12CC3CC(NCc4cc(Br)ccc4OCc4ccccc4F)(C1)C[C@](C)(C3)C2 16605914 SSUXRAGHDSIBAV-WNPZUFKQSA-N 472.442 7.006 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3c(c(-c4cccs4)n2)CCCC3)sc(C)c1C 16683003 NVOXWVJLIVOHHT-UHFFFAOYSA-N 487.672 5.670 0 40 JKAB CC(C)CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)c1 16752432 OPVMYFYTTYAUOQ-MHZLTWQESA-N 467.565 6.006 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3OC)c2-c2nc3ccccc3s2)C1 17297221 NJXYOBIGOFUEGH-UHFFFAOYSA-N 493.610 5.800 0 40 JKAB CCCCN(CCCC)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 18323460 RKSMHVNFLXCXMH-UHFFFAOYSA-N 453.656 5.362 0 40 JKAB CCOC(=O)c1ccc(NC(=O)[C@H](Sc2nc3cc(OC)ccc3[nH]2)c2ccccc2)cc1 19926675 OSOQNKRIEMDCLK-JOCHJYFZSA-N 461.543 5.220 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20043247 RSUVEDDUNGHWIZ-UHFFFAOYSA-N 493.467 5.061 0 40 JKAB COc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1-c1ccc(CO)o1 20145501 DXSOOLKEYZAIEA-XYOKQWHBSA-N 463.917 6.321 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C)cc2C)cc1 20357022 SVKVQAGRZULVJH-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)ccc2Cl)c(C)c1 20490607 UOGHNXSDZOQGQZ-MRXNPFEDSA-N 460.958 5.388 0 40 JKAB CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1 20582770 AHPWASMHKDJWAQ-UHFFFAOYSA-N 453.004 5.192 0 40 JKAB Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 20610926 NPGIJUHLYCHWAC-UHFFFAOYSA-N 461.736 5.707 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[nH]1 23118993 RFLDGJURUZPOMA-UHFFFAOYSA-N 489.047 5.451 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(c2nc3ccccc3s2)CC1 23499984 CDJSHQYASSBQPG-NRFANRHFSA-N 456.011 5.110 0 40 JKAB CCCCc1noc([C@H](C)Sc2nnc(-c3ccncc3)n2-c2ccc(OCC)cc2)n1 24759523 SAHIMNWWKIWVLE-INIZCTEOSA-N 450.568 5.307 0 40 JKAB CCc1ccccc1Nc1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)s1 24841011 FHMNOHYQCWBEAL-LJQANCHMSA-N 482.631 5.071 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)cc1 26688675 QGMHZJLXDCOKBQ-RQZHXJHFSA-N 477.655 5.528 0 40 JKAB CCO[P@@](=O)(/C(NC(=O)c1ccccc1)=C(/Cl)Sc1ccc(Cl)cc1)c1ccccc1 28120131 NOZZBXWXLAHCBJ-HOQCJHPKSA-N 492.364 6.868 0 40 JKAB COc1ccc(CN(C(=O)c2oc3ccc(Br)cc3c2C)c2ccccn2)cc1OC 28288259 ZZQXWIAVEQTDTA-UHFFFAOYSA-N 481.346 5.763 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)COc3ccc(Br)cc3)c2)cc1 30850742 XNLVYKDRJDVEIP-UHFFFAOYSA-N 466.375 5.995 0 40 JKAB S=C1SCN(C2CCCCCCCCCCC2)CN1C1CCCCCCCCCCC1 31729045 CJFAIXBNZPIDFS-UHFFFAOYSA-N 466.845 8.884 0 40 JKAB in-vitro CCCCC(=O)Nc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1OC 32115320 UGGMYGYEZDBNNC-UHFFFAOYSA-N 475.614 5.469 0 40 JKAB CN(Cc1ccccc1NC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1)C1CCCCC1 32900667 LTJALWBVNNOFIG-UHFFFAOYSA-N 466.585 5.403 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3-c3ccc(OC)cc3)c(C)o2)cc1 32984695 SNTPMGQXIMIDEH-UHFFFAOYSA-N 499.592 6.049 0 40 JKAB Cc1ccc(SCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)cc1 33000600 DGRGWTMLJULSDS-UHFFFAOYSA-N 497.642 6.205 0 40 JKAB Cc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(Cl)ccc4n3)c2)cc1F 33068271 FKAOLAKRIRUXNU-UHFFFAOYSA-N 452.873 5.018 0 40 JKAB Cc1cccc(NC(=O)CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)c1C 33411013 TVEAEPZPHWKDBL-HZHRSRAPSA-N 459.546 5.558 0 40 JKAB COc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(C)cc(C)cc1C 33438631 YDOAYMODGYRPDS-UHFFFAOYSA-N 487.021 5.103 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)o1)Nc1nc(-c2ccc(Cl)cc2)cs1 33618163 PMRLWVWVTXCPEQ-UHFFFAOYSA-N 458.952 5.156 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 33715764 MTUIDTOBNJIVOY-QFIPXVFZSA-N 470.978 5.695 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1ccc(CC)cc1 33794445 KWAUAWIRMRUUST-DEOSSOPVSA-N 477.586 5.034 0 40 JKAB COc1cc(C(=S)N2CCCCC2)c(Br)cc1OCc1ccccc1Cl 34705060 NQUBPFMMGLMKLO-UHFFFAOYSA-N 454.817 5.852 0 40 JKAB CC[C@@H]1CCc2c(c(-c3ccc(OC)cc3)nc3c(-c4ccc(OC)cc4)c(COC)nn23)C1 35326067 NJTHIYMJSRHITE-GOSISDBHSA-N 457.574 5.742 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13c4c(OC)ccc(OC)c4[C@@H](C[C@@H]12)[C@@H](C(C)C)[C@H]3O 35361510 DLBTTXKMLBYQCR-REASEBQASA-N 470.650 5.471 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cccc(Cl)c3Cl)cc1)=NCC2 35623010 NYUHLSQASPECAB-UHFFFAOYSA-N 484.383 6.243 0 40 JKAB C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc(Br)cc3)C[C@H]12 36054490 USYILRBKYRYHRW-MWJHTSKTSA-N 455.436 6.335 0 40 JKAB biogenic Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNc1ccc(C(C)C)cc1 36640161 HYVSOTHYJVDNSW-LJAQVGFWSA-N 474.648 7.880 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccc(Cl)cc2)cc1 44792872 SVAWIXHGSNCJCV-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)c1C 54072972 DUMIPZJTITWQPY-RUZDIDTESA-N 490.604 5.656 0 40 JKAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCC(CN4C[C@H](C)O[C@@H](C)C4)CC3)o2)cc1 58312992 VGUNBNCPIHBVCR-VXKWHMMOSA-N 473.617 5.278 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@@H]1c1ccc(OCc2cccc(C)c2)cc1 59227929 XBFQQNXLCIXRSY-RUZDIDTESA-N 486.959 5.418 0 40 JKAB CSc1nsc(SCC(=O)Nc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)n1 59352891 YBFTYXSHAJYZGW-UHFFFAOYSA-N 474.677 5.146 0 40 JKAB Cc1cc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)ccc1Br 64471939 NMNNSUZUXFKEIH-UHFFFAOYSA-N 460.372 5.377 0 40 JKAB CCC(=O)N1N=C(c2cccc(OC)c2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 69375154 ANGDJVIHNLEOPV-XMMPIXPASA-N 456.571 5.697 0 40 JKAB Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)n2)cc1 71326333 KLFCCQOMCGNBRX-UHFFFAOYSA-N 487.991 5.293 0 40 JKAB Cc1ccc(NC(=O)c2cc3ccc(-c4ccc(C(F)(F)F)cc4)cn3c2-c2cocn2)nc1 96267036 OGBDQMYWTNORRN-UHFFFAOYSA-N 462.431 6.236 0 40 JKAB Cc1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]5[C@@]6(C)CCC[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)c1 100749685 MRRXYEYSIFOGFP-TXUBCDFOSA-N 489.656 6.010 0 40 JKAB O=C1c2ccccc2C(=O)N1c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2 100909244 YQMAKHYELMOLEI-NRFANRHFSA-N 488.334 5.442 0 40 JKAB CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)CC1 101932544 LKGJWZOXCNZIGM-MXVIHJGJSA-N 464.606 5.999 0 40 JKAB COc1ccc([C@H]2CC3=Nc4nc5ccccc5n4[C@H](c4cccnc4)C3=C(O)C2)cc1OC 102661079 AGAQDRPFHRZRMY-HFJWLAOPSA-N 452.514 5.514 0 40 JKAB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CCC)C(=O)O)C2=O)cc1OC 110708158 RZPXKAFTGRXOJH-WKSXIXGESA-N 479.664 5.889 0 40 JKAB CCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CC[C@H](C)CO4)[C@@H](C)[C@@H]32)C1 118920686 BNSKYFUGMLMCLM-HKCWNXLWSA-N 486.737 7.145 0 40 JKAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C 123345154 RRZITORCNOSKDV-FZOAIOQMSA-N 490.681 5.708 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 222480708 OBDDJLWSHDSILQ-GBXCKJPGSA-N 456.652 5.041 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222619243 LAFVGBANBDJLDH-FDDCHVKYSA-N 495.516 5.991 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222751876 NVMMCIMOGMTADR-KRWDZBQOSA-N 465.034 5.353 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 222892371 NBXJNZVEUWAARM-NTFVMDSBSA-N 496.676 6.934 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)c2)CC1 222945979 JTMQJZXKMXSBCI-GOSISDBHSA-N 475.054 5.130 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2Cl)c1 222954081 CQMQBBYVQXJKCC-UHFFFAOYSA-N 484.990 5.220 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223066073 WSVWLQDZTXSJEG-MHZLTWQESA-N 494.632 5.552 0 40 JKAB O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223070417 RSBIDEFQFAZRIV-GDLZYMKVSA-N 497.038 5.839 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223132289 XBNSGFCCKKSNPH-XMMPIXPASA-N 456.630 5.851 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 223263407 ZKFKEPUQTUHCRT-YWEHKCAJSA-N 488.697 6.032 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 223264280 VOOUQAVGWWCYFF-SANMLTNESA-N 463.021 5.357 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 223484301 YXRQJTILJKZCQL-ATIYNZHBSA-N 493.047 5.582 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223546236 PYZVXNOLTXEGDD-PKTZIBPZSA-N 479.531 5.459 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(C)cc1 223654099 TZKOMBXYSREUIH-AJTFRIOCSA-N 492.660 5.781 0 40 JKAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223703501 DAWANCJATGNGLW-RTWAWAEBSA-N 476.385 5.184 0 40 JKAB CCOc1ccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1 223735352 KCYOTMLCFDOYAM-UHFFFAOYSA-N 481.058 5.265 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 223761851 JCWNZQUEMWEEQW-QHCPKHFHSA-N 478.658 6.028 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 223808777 OQBCCCQMFFDJBY-OAQYLSRUSA-N 451.394 5.096 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 223809568 IDJCMLZVOZRMFH-QFIPXVFZSA-N 465.034 5.436 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1Cl 223914944 YIGXLSSCPDRAPM-UIOOFZCWSA-N 489.044 6.547 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 223951538 CWNFZYFXEILYBI-FQEVSTJZSA-N 485.049 5.592 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC[C@H](C)c3ccccc3)ccc2Cl)c1 223967802 DLUWAOHHQVOLFA-SFHVURJKSA-N 456.995 5.291 0 40 JKAB Fc1cc(Br)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)o1 224183499 GGNAPNRUMPMQGZ-PKTZIBPZSA-N 494.389 6.420 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224353457 FGWLZRYAOXSLQL-KRWDZBQOSA-N 497.488 5.425 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 224356115 RXHWUOOVVYCHGC-RUZDIDTESA-N 471.041 5.708 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1Cc1ccccc1 224397614 KBTAHUFWPSVNRR-IZZNHLLZSA-N 456.590 5.864 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224624550 OIFKJERZTUNRHU-RPWUZVMVSA-N 471.538 5.011 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)cc1 224848309 FWCJSMAZRVGRJL-FTJBHMTQSA-N 486.597 5.075 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(F)c1 224877251 HLXDEYIVCFHSFW-PKTZIBPZSA-N 464.953 5.548 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)ccc1Br 224935345 UDODVLYYPNIPLP-DNQXCXABSA-N 495.490 6.636 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1Cl 224966161 QSXMKHQOBCUWIS-DNQXCXABSA-N 478.980 5.851 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c2ccccc2O1 225013552 KJDZYCFWOOMREY-HSZRJFAPSA-N 464.587 5.300 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1C1CCCCC1 225041823 AGWXUMDRANRJCJ-NSOVKSMOSA-N 487.717 6.480 0 40 JKAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)ccc1NC(=O)C(C)(C)C 225093253 DPVATTHMHOCGEO-GOTSBHOMSA-N 477.634 5.197 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225127828 HDIXLYVAJJITPS-NDEPHWFRSA-N 472.629 5.101 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 225133369 JVKZZWLNVRVLBX-HUUCEWRRSA-N 471.812 5.358 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(Cl)c1 225226360 KTGRATWPJOMMTP-QGZVFWFLSA-N 491.857 5.511 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 225250322 DOTLPOZACFBKSI-DLBZAZTESA-N 467.462 5.808 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 225333198 RPHQYPATFTUTKZ-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 225343745 PDWFHCQZKCECLV-CABCVRRESA-N 471.812 5.358 0 40 JKAB COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccc(F)cc34)c12 225378389 VPVRJBDAKQJNHC-UHFFFAOYSA-N 453.477 6.054 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225493052 WATHUVIODOVSAA-LAUBAEHRSA-N 465.421 5.403 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)ccc1Cl 225626403 ROQXREAENGUCLW-HNNXBMFYSA-N 471.812 5.276 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 225685964 WYIBDCUHIJCNBR-FDDCHVKYSA-N 463.449 5.875 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(Br)c1 225822331 PPAVFBSFOHKVLN-UHFFFAOYSA-N 466.788 5.762 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@]12C 253624630 SHCBCKBYTHZQGZ-SXLZDBLSSA-N 476.742 5.471 0 40 JKAB biogenic COC(=O)c1ccc2c(c1)[C@H]1O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3C[C@@H]1[C@](C)(CCC(C)C)O2 257200766 AEURSIZSHQYVFH-HVVTVLFPSA-N 487.637 5.764 0 40 JKAB C[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1cncc(Cc2cccc(F)c2)c1)[C@H]3Cc1ccccc1 257209979 BSQDXYHVHIBGAJ-UFEOFEBPSA-N 469.604 5.168 0 40 JKAB O=C(CCCNc1ncccn1)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257243881 IIYROYRTRYFWOI-JOCHJYFZSA-N 469.511 5.037 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2CCC[C@@H](c3cncc(Oc4ccccc4)n3)C2)cn1 257268089 MKEBDWOUWZKGBZ-HXUWFJFHSA-N 467.529 5.179 0 40 JKAB O=C(C[C@H]1CN(C(=O)CCc2ccccc2F)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1 257276990 NVZVMEMOJBRPJN-OFVILXPXSA-N 487.015 5.110 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@@H]3c3cncc(Cc4cccc(F)c4)n3)CCOCC2)c1 257314069 UVELZRIJBHKPTG-HHHXNRCGSA-N 473.592 5.235 0 40 JKAB C[C@H](c1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1c(Cl)cccc1C(=O)O 257329926 XMAVCFJQKVOTRV-MRXNPFEDSA-N 458.341 5.860 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccccc1 260832463 JSKMTPZWYIUOFY-OAQYLSRUSA-N 492.641 5.037 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(I)c1OC 408553616 AZFKLKDTORVBPR-GOSISDBHSA-N 489.762 5.131 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OCc4ccccc4)cc3)C2)c(C)c1 408556883 FELYJXFAMOHNGO-XMMPIXPASA-N 492.641 5.230 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccc(C)cc1 408557154 NGAMKFLWSQUELW-RUZDIDTESA-N 453.991 6.405 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cccc1C(C)C)c1cc(C)cc(C)c1 408587590 SGFHGUDQGJLXLD-UHFFFAOYSA-N 494.657 5.886 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 408587827 UYZNUAPRQDWGSJ-UHFFFAOYSA-N 454.567 5.087 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)ccc2C)c1 408629386 AETIQXRHAQFHKQ-UHFFFAOYSA-N 493.629 5.193 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408643932 SAPYMGIKSRRDRH-SNVBAGLBSA-N 476.585 5.709 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3c(C)cccc3C)cc2)cc1 408645303 KZNJRQLWUIWQJN-UHFFFAOYSA-N 460.530 5.305 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccc(Cl)cc5)cc4)cc3)C(=O)[C@H]2C1 408679042 FZTBTLBJAWVMBG-RPBOFIJWSA-N 486.955 6.230 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3cccc(Cl)c3C)n2)cc1Cl 408698559 OBMDSMGTULUVBI-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2cccc(C)c2C)n1 408698972 QMJIRPKAHHCMOP-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]12 408720581 VVBCPPKZEURWJB-FLLYCIPJSA-N 489.615 6.409 0 40 JKAB CCCc1sc(NC(=O)c2ccc(OC)c(Br)c2)nc1-c1ccc(OC)cc1 408835608 OMKCUTPBXZLASW-UHFFFAOYSA-N 461.381 5.795 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 408998260 LCFPNBRILSMIPC-DEOSSOPVSA-N 461.949 5.606 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 409044394 COJWCZPHHFYBCS-OFGNKZJFSA-N 481.595 6.880 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O 409044928 DIVHJQJUQZDUKP-VCHYOVAHSA-N 466.342 5.172 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)C1=O 409068083 SQUOFKORCOHKLB-SGPNVBEDSA-N 480.369 5.479 0 40 JKAB CCCc1sc2nc(SCCOc3ccccc3)n(-c3cccc(C)c3)c(=O)c2c1C 409111950 AVDZKPDQEUSLQY-UHFFFAOYSA-N 450.629 6.188 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)c2ccccc21 409113668 FJKPZKZILIENRJ-NDENLUEZSA-N 456.344 7.009 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CCOc4ccccc4)C3=O)cn(Cc3ccccc3)c12 409138430 BPNJXPJVVNZVEC-ITYLOYPMSA-N 482.605 6.367 0 40 JKAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Cl)c3)C2=O)ccc1Cl 409150778 DVQQOWJVJLKSPV-VCHYOVAHSA-N 493.368 5.235 0 40 JKAB O=C1S/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)N1Cc1cccc(Br)c1 409172469 JDPQCDBZOADHQD-KGENOOAVSA-N 466.356 6.478 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O 409201680 NMKIFOMDSXEFAJ-SLDJAQPHSA-N 459.951 5.297 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 409243102 VNOHKKJLZJWMMH-FQEVSTJZSA-N 466.603 5.086 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCC(=O)Nc1ccccc1 409256982 QXLNMYRZNGGENB-UHFFFAOYSA-N 483.406 6.094 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 409359492 JSZMCDMUPAOWIJ-UHFFFAOYSA-N 462.644 5.924 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2c(OC(C)C)ccc3ccccc23)C1=O 409365878 PKOYJBYPGBTYLL-OEAKJJBVSA-N 476.554 5.311 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 409383831 JYOKHWWBIDRZPT-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB COc1ccc(CN2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)cc1OCCn1ccnc1C 585272432 TZHSJRQAPFNJMR-GDLZYMKVSA-N 493.648 5.038 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCOC[C@H](Cc4cccc5ncccc45)C3)c2C)cc1 585293996 GSOWNUYDMBASFR-JOCHJYFZSA-N 466.581 5.550 0 40 JKAB Cc1nc(-c2ccccc2)ncc1C(=O)c1cc2cc3c(cc2oc1=O)N(C)C(C)(C)C[C@H]3C 618256565 JPBMSQZXJJZCKO-MRXNPFEDSA-N 453.542 5.511 0 40 JKAB CCCCCC(=O)N1CCCCCCN(C)C(=O)c2ccccc2OC[C@H]1Cc1ccccc1 643561244 YHJCQLJOURLSIV-RUZDIDTESA-N 464.650 5.732 0 40 JKAB CCN1CCCCN(C(=O)c2c(F)cccc2F)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561259 YUPFNDZPMCZXAB-JOCHJYFZSA-N 492.566 5.353 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc4ncccc4c3)CC2)C1 643570937 ZMSBFJCWOPGQND-UHFFFAOYSA-N 457.618 5.194 0 40 JKAB CCN1CCCCCN(C(=O)CCC(F)(F)F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582614 ATRRDHRRMFWSED-CTNGQTDRSA-N 454.533 5.194 0 40 JKAB COc1cc([C@@H]2CC(c3cccc(NC(C)=O)c3)=Nc3ccccc3S2)cc(OC)c1OC 646195 LZAQAJSDURQEBA-VWLOTQADSA-N 462.571 6.029 0 40 JKAB CCOc1ccc(CC(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)cc1OCC 719061 GBSSWBKSNNLPKK-UHFFFAOYSA-N 464.484 5.074 0 40 JKAB biogenic O=C(Nc1ccc(Cl)cc1Cl)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 826989 TXRKEYKGHMAZPH-UHFFFAOYSA-N 457.264 6.036 0 40 JKAB Cc1cc(C)nc(Sc2nc(Nc3ccc(Br)cc3)nc(N3CCCCCC3)n2)n1 851472 XYBCJYRPSZBFMZ-UHFFFAOYSA-N 486.443 5.316 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2Cc2ccccc2)cc1 898616 NZGSYIGDVXMESD-UHFFFAOYSA-N 472.614 5.561 0 40 JKAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C 1371209 SZKOBCQDENAHST-UHFFFAOYSA-N 473.504 5.247 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(OCc2cccc(C)c2)c(OC)c1 1418614 AJANWYJJVGZLAY-MHZLTWQESA-N 496.567 5.163 0 40 JKAB CC(C)(C)NC(=O)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 1812961 VKEPMZHJFJPIFV-HKWRFOASSA-N 467.363 5.395 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(Cl)cc4Cl)c3)nc2c1 1859554 SEYFNBAOSBSSCP-CYBMUJFWSA-N 473.787 8.221 0 40 JKAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)c2c1 2079527 YHOGBQPZGJBJHK-UHFFFAOYSA-N 480.567 8.408 0 40 JKAB O=C1c2ccccc2N[C@H](c2ccc(OCc3c(Cl)cccc3Cl)cc2)N1c1ccc(F)cc1 2177239 ZTEKJQZQWDTVBS-SANMLTNESA-N 493.365 7.483 0 40 JKAB O=C(CN(C1=NCCCCC1)c1ccc(Br)cc1)c1ccc(C2CCCCC2)cc1 2191018 RYCNHUAFJJJJDD-UHFFFAOYSA-N 467.451 7.159 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccccc2F)cc1 2217285 JJLDBIIACYWHQF-UHFFFAOYSA-N 470.367 6.137 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@H]1c1ccc(Cl)cc1 2249580 DJTUMCXPEJYRTG-GOTSBHOMSA-N 476.964 6.352 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC(SC)=NC2=N3)cc1OC 2254272 PTEBJKMSPPBSLB-FTJBHMTQSA-N 498.608 5.507 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(C)cc4)N2N1)[C@H](c1ccccc1Cl)Oc1ccccc13 2257850 ICUMCMQADBTJIS-ZEQRLZLVSA-N 473.001 6.143 0 40 JKAB CCCCCCc1cc2cc(-c3nc(-c4ccc(-c5ccccc5)cc4)cs3)c(=O)oc2cc1O 2350710 OUQOBXBCAWNAQJ-UHFFFAOYSA-N 481.617 8.079 0 40 JKAB CCCCOc1ccc(-n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 2360858 AOYWHPFZCLJSOR-UHFFFAOYSA-N 483.547 5.404 0 40 JKAB CCOc1cc2c(cc1OCC)[C@H](c1ccc(Br)cc1)N(c1ccccc1)C(=O)C2 2409040 WSVGWVGWWRQAJT-VWLOTQADSA-N 466.375 5.925 0 40 JKAB OCCn1c(CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)nc2ccc(Cl)cc21 2655136 KALHDWQNDNMQBU-UHFFFAOYSA-N 487.437 6.299 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCCCCN1C(=O)c2ccccc2C1=O 2679511 SHUDMFHHOMTONX-UHFFFAOYSA-N 496.610 5.448 0 40 JKAB COc1ccccc1-c1nn(-c2nc(-c3ccccc3)cs2)c(-c2ccccc2OC)c1Cl 2733352 LNKDQCVZYVHWOV-UHFFFAOYSA-N 473.985 7.000 0 40 JKAB O=C1c2cc(I)ccc2N[C@@H](/C=C/c2ccccc2)N1c1ccc(Cl)cc1 2747436 XVBVMWWNIZGHAN-JJMMYFGJSA-N 486.740 6.056 0 40 JKAB O=C1OC(c2cccc(F)c2)=N/C1=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1 2898846 AISHJBJGZWTYEY-RGVLZGJSSA-N 466.262 5.152 0 40 JKAB O=C(O)c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(Oc4ccccc4)cc2)C3=O)cc1 3143986 HTSKAEYAVNJKMB-UHFFFAOYSA-N 451.434 5.770 0 40 JKAB O=C(Nc1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1)Nc1ccccc1C(F)(F)F 3146030 OYCFJWHCMNEQGK-UHFFFAOYSA-N 482.384 7.012 0 40 JKAB CC(C)CCN(CCC(C)C)C(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 3181621 WFKOOQLUDYLEDJ-UHFFFAOYSA-N 484.584 6.041 0 40 JKAB CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc3c4c(cccc14)C(=O)N3)c1ccccc12 3278336 MEPAENKDDZLULD-UHFFFAOYSA-N 470.506 5.617 0 40 JKAB Fc1cc(Br)ccc1CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F 3285718 KPZSLKNNXUNKSL-UHFFFAOYSA-N 492.776 6.921 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 3350105 JZONYPZGRPVFFC-IBGZPJMESA-N 452.576 5.143 0 40 JKAB COC(=O)c1c(C(C)(C)C)oc2c1cc(NS(=O)(=O)c1ccc(OC)cc1)c1ccccc12 3368291 OBOJREOJCOESJL-UHFFFAOYSA-N 467.543 5.480 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 3368600 OLACZYXAPQDDNB-UHFFFAOYSA-N 463.555 6.003 0 40 JKAB Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)c1C 3452641 UZHSJFGTFZOGLO-UHFFFAOYSA-N 463.386 5.688 0 40 JKAB CC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)N(c3ccccc3)c3ccccc3)[nH]c(=O)c21 3771737 GDXKIPDYRBIJNH-LJAQVGFWSA-N 481.621 6.118 0 40 JKAB CCOc1cc(CC(=O)N[C@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O 3831411 FAEKWTJYAYMJKF-HSZRJFAPSA-N 452.595 5.220 0 40 JKAB biogenic,in-vitro COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)c(Cl)c3n2)cc1 4181730 MVUALNQKRQEXRY-UHFFFAOYSA-N 474.870 5.050 0 40 JKAB COc1ccc(-n2c(CNc3ccccc3Cl)nnc2SCC(=O)OC2CCCCC2)cc1 6157299 MYEMQWLAOYJGGP-UHFFFAOYSA-N 487.025 5.509 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)cc2c1 6196731 UWBDYKNYOYRUJA-UHFFFAOYSA-N 467.591 5.527 0 40 JKAB Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6410008 KACSXISQRNTSRO-RUZDIDTESA-N 474.653 5.464 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4cccc(C)c4C)c(N)c23)cc1 8441116 ZUBGJUPSDHWGRU-UHFFFAOYSA-N 463.606 7.390 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC(=O)c3ccccc3)cc2)o1 8717638 VMTGSNQMAIHULL-SHQCIBLASA-N 484.939 6.703 0 40 JKAB CC(C)CCC[C@@H](C)NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=O 8790526 KDNMPUYOFPEXIU-WYEJZRMESA-N 486.616 5.567 0 40 JKAB biogenic COc1ccc(-c2c/c(=N\c3nc4ccc(S(C)(=O)=O)cc4s3)c3cc(Cl)ccc3o2)cc1 8847554 APMUSCRSZLTNHF-NHFJDJAPSA-N 496.997 6.007 0 40 JKAB C[C@@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl)c1ccccc1 8854730 JBPVKWOQRUIMBI-GFCCVEGCSA-N 479.289 6.213 0 40 JKAB Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)cc1Cl 9007742 DQKFWDHOOJUBFA-VWLOTQADSA-N 478.423 6.529 0 40 JKAB CCCO[C@](c1ccccc1)(c1ccc(C(F)(F)F)cc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 9136796 KAQLBFOQIMVWFJ-ZJSXRUAMSA-N 474.479 5.315 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(OCCC(C)C)c2)n1 9159078 AHQZKVVWDSUKFR-RUZDIDTESA-N 488.971 6.325 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(F)cc2)c1 9161024 NDCWLYRXDZKCLI-HXUWFJFHSA-N 465.278 5.148 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(C)cc2)cc1OC 9281672 GAKCJOAPURXEED-HHHXNRCGSA-N 483.564 5.523 0 40 JKAB O=c1/c(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)sc2nc3ccccc3n12 9311745 MJVYBUMQQYCKGB-ZDLGFXPLSA-N 457.736 5.133 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1 9347865 ZAXBGMHGWOZAQQ-UHFFFAOYSA-N 455.992 5.480 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1cn(Cc2cc(C)ccc2C)c2ccccc12 9394429 DCBJVFFXJARSFC-UHFFFAOYSA-N 465.018 6.699 0 40 JKAB COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc3ccccc3oc2=O)c1 9413773 CSIKOIDFDCAOHJ-UHFFFAOYSA-N 454.438 5.052 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 9424227 GZDUMZKBMZQIHH-RXVVDRJESA-N 457.418 6.475 0 40 JKAB COc1ccc([C@@H](CC(=O)NCc2cccnc2)Sc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 9489461 AXQYAKSTZVBADA-OAQYLSRUSA-N 479.993 5.069 0 40 JKAB COc1ccc(C(=O)Nc2c(C(=O)Nc3ccc(F)c(F)c3)oc3ccccc23)cc1OC 9518385 PGGYYKHNNUXLFN-UHFFFAOYSA-N 452.413 5.233 0 40 JKAB COc1cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc(Br)c1OCc1ccccc1 9730472 MFIUTMMNWZCGJH-UHFFFAOYSA-N 495.373 5.181 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc2C)cc1 10111993 FRUHLZCAQBJKKU-FQEVSTJZSA-N 464.631 5.893 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2 10144060 IFAPWTQQMZAKQC-BTVKBFDZSA-N 497.064 5.805 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)Cc2ccccc2)cc1C 10301579 FLYUCIKTJAMJFH-UHFFFAOYSA-N 490.984 5.016 0 40 JKAB CCCCOc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccc2OCCCC)cc1 12137047 NHFXHTSPQZTUMU-UHFFFAOYSA-N 460.574 6.549 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2ccccc2C)cc1 12252808 VVSYTWSPACUSNH-UHFFFAOYSA-N 477.611 5.257 0 40 JKAB CCCCc1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccccc5)c4c3)c2C)cc1 12274470 UNBAOEFMOPYRJE-UHFFFAOYSA-N 451.530 5.979 0 40 JKAB C/C=C/C(=O)N1c2ccc([C@@]3(C)CC(C)(C)N(C(=O)/C=C/C)c4ccccc43)cc2C(C)=CC1(C)C 12362751 YTVGYYZDIWWMEV-VFPRJWKXSA-N 482.668 7.189 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccccc1 12463071 QGKYGCIACXLKHO-UHFFFAOYSA-N 456.567 5.496 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2sccc2C)cc1 12478119 FXNOBIOIGAXWLH-VWLOTQADSA-N 496.698 5.888 0 40 JKAB Cc1oc2cc(OCC(=O)N[C@@H]3CCCC[C@H]3C)ccc2c(=O)c1Oc1ccc(-c2ccccc2)cc1 12529223 WGNKYKJHUFSDGZ-NFQMXDRXSA-N 497.591 6.634 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](C(=O)NCc3ccc(C(F)(F)F)cc3)C2)c2ccccc12 12624302 PZIICJIBBDSUCJ-SFHVURJKSA-N 470.491 5.036 0 40 JKAB Cc1cc(-c2nc(C)sc2CC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)c(C)s1 12791400 JIWYDOUQNSLLCM-HSZRJFAPSA-N 456.633 5.624 0 40 JKAB CSCC[C@@H](NC(=O)COc1ccc(-c2ccccc2)cc1Cl)c1nnc2ccccn12 12807255 NUQPEZFBESFLJF-HXUWFJFHSA-N 466.994 5.039 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1c(Cl)ccc(C)c1Cl)CC2 12989454 ZUXHKXMIEZJWQP-DEOSSOPVSA-N 491.440 5.967 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2OCC)cc1 13025541 ACJUEAMJWAUPBR-AREMUKBSSA-N 476.573 5.524 0 40 JKAB O=C(Cc1ccc(F)cc1)OCC(=O)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 13095560 MCHIGPVDIFZMFE-UWPKWEOGSA-N 482.555 5.735 0 40 JKAB COc1ccc(-c2csc3ncnc(N(C)Cc4cc(Br)ccc4OC)c23)cc1 13095985 ZZBACSAHOHAOKX-UHFFFAOYSA-N 470.392 5.774 0 40 JKAB COc1ccc(OC)c(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 13497687 JFQKWQAXJQFVCI-XMMPIXPASA-N 484.643 5.203 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cc(C)ccc2OC)cc1 13498051 JHZCSGDLPBOZDQ-HHHXNRCGSA-N 492.641 5.450 0 40 JKAB COc1ccc(OC)c(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13498187 KVUHVRGXMOWZAS-AREMUKBSSA-N 496.604 5.280 0 40 JKAB Cc1ccc2cc(CN(C3CCCCC3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 13498549 JYIBESLALBFOBE-MHZLTWQESA-N 484.648 5.403 0 40 JKAB CCCCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 13552476 GZKOLXBHKFTEJG-XNMGPUDCSA-N 497.422 7.423 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2)c1ccccc1Cl 13575574 UROGVAMQANEGFM-UHFFFAOYSA-N 470.956 5.486 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 13679366 ZJNHOPSLMFMXQH-UHFFFAOYSA-N 494.682 5.451 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(OCc2ccccc2Cl)cc1 13687674 WOAFGGFZXZRLJQ-UHFFFAOYSA-N 472.028 7.639 0 40 JKAB O=c1c(Oc2ccccc2Br)coc2c3c(ccc12)OCN(Cc1ccccn1)C3 13730303 RIXTZVHNQDEOPM-UHFFFAOYSA-N 465.303 5.095 0 40 JKAB biogenic CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 13842688 SMRRTUJMBKEASP-UHFFFAOYSA-N 452.624 5.855 0 40 JKAB CCc1c(-c2ccc(OC)cc2)nn(Cc2ccc(Cl)cc2Cl)c1-c1ccc(OC)cc1 13960635 ZHLNBMYHSQAZBY-UHFFFAOYSA-N 467.396 7.152 0 40 JKAB O=C(NCc1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ccc(Cl)c(Cl)c1 13988489 DMCZCVRKWLGEAJ-UHFFFAOYSA-N 482.194 6.160 0 40 JKAB COc1ccc(-c2noc(CSc3ncc(-c4ccc(Br)cc4)[nH]3)n2)c(OC)c1 14094501 GDMSSRIULHXXMQ-UHFFFAOYSA-N 473.352 5.199 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)ccc3O)nc2c1 14275153 BZHRARNJUBPYLL-UHFFFAOYSA-N 475.570 5.731 0 40 JKAB COc1c(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)cc2ccccc2c1Br 14277428 DGKBWXWNGZQVFW-UHFFFAOYSA-N 474.314 6.066 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1Cl 14279179 FMQVYNBKTKJKJC-UHFFFAOYSA-N 484.383 5.217 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1Cl 14398138 MUXAQMRIGDUHLD-UHFFFAOYSA-N 469.312 5.197 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1cccc(Cl)c1Cl 15587491 LKZPXJMDNAJAHN-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1cc(F)ccc1F 15783771 ZIYUCRYJEPKUTB-FCHUYYIVSA-N 490.535 5.447 0 40 JKAB O=S(=O)(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1ccc(Oc2ccccc2)cc1 15882155 IJDLOIDWKHOUQP-UHFFFAOYSA-N 472.570 5.337 0 40 JKAB CCOc1cc(/C=C/c2nc3c(ccc4ccccc43)s2)ccc1OCC(=O)N1CCOCC1 16043743 JESISCBWWHKMLG-XYOKQWHBSA-N 474.582 5.256 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)ccc3o2)cc1 16346716 RNXSSJDTEQKFQO-SDNWHVSQSA-N 484.939 7.377 0 40 JKAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CSc1cccc2cccc(Cl)c12 16680339 AMXNNBVSTVTBOP-UHFFFAOYSA-N 451.979 5.259 0 40 JKAB CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl 16688654 PWQICZNNSWPNRC-JOCHJYFZSA-N 490.825 5.903 0 40 JKAB Cc1ccc(-c2nnc(S[C@H](C)C(=O)NCc3cccs3)nc2-c2ccc(C)cc2)cc1 16718848 DQEHTKCMXCYLCF-GOSISDBHSA-N 460.628 5.681 0 40 JKAB COc1cccc(-n2c(SCc3nc(-c4cccc(C)c4)no3)nc3ccsc3c2=O)c1 16843002 UPDYRPHIBYKETE-UHFFFAOYSA-N 462.556 5.107 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3Cc3ccc(Br)cc3)CC2=O)cc1 16902437 INUJETCMUAWFIZ-GOSISDBHSA-N 476.374 5.376 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 18190649 SBNQGMQAPOAPRG-UHFFFAOYSA-N 463.578 6.053 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(Cl)cc2)c(C)c1 20004918 MEQRJZPQJPRPRL-RDPSFJRHSA-N 485.049 5.032 0 40 JKAB COc1ccccc1OCCn1cc(/C=C2\N=C(S)N(c3ccccc3)C2=O)c2ccccc21 20058695 SRRKBSCIMBBEBA-XLNRJJMWSA-N 469.566 5.402 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 20111313 SSGADHRGWZTAAF-AREMUKBSSA-N 480.630 5.179 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccc(Cl)cc2C)cc1 20236324 RDPXZSLUHHFLKP-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 20239804 MOMHUPMPGQUKRX-SSEXGKCCSA-N 494.616 6.292 0 40 JKAB Cc1ccc(N2CCN([C@@H](c3ccccc3)c3nnc(-c4ccccc4Cl)o3)CC2)c(C)c1 20357000 PZIHFECYBOAUBB-VWLOTQADSA-N 458.993 5.918 0 40 JKAB CCOC(=O)c1cnc2c(c(C)nn2-c2ccc(Cl)cc2)c1NCc1ccc(OC)cc1 20405107 PZLVNAPNUADGPF-UHFFFAOYSA-N 450.926 5.180 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)ccc3o2)cc1OC 20412009 ILQMSINOYSHSNX-UHFFFAOYSA-N 474.900 6.678 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)N[C@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20530529 VUOAFWLUTRDWCT-OBVAKMOBSA-N 461.993 6.202 0 40 JKAB Cc1nn(C)cc1-c1ccn(-c2ccc(NC(=O)c3ccc(OCc4c(C)noc4C)cc3)cc2)n1 20616340 DYSFYLGAUVFFEA-UHFFFAOYSA-N 482.544 5.017 0 40 JKAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1 20766619 FXORYQDUGCHUKF-IBGZPJMESA-N 483.033 5.233 0 40 JKAB COc1ccc(Br)cc1CNC(=O)c1cc(-c2cccnc2)nc2ccc(C)cc12 21934829 BOYZTBBMUNRPCZ-UHFFFAOYSA-N 462.347 5.306 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1cccs1 22111524 ISRSFWDMAUEYCU-UHFFFAOYSA-N 458.996 5.654 0 40 JKAB CCCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255478 DNYXZKFYAJUULV-UHFFFAOYSA-N 496.394 6.675 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2cc(C)ccc2C)cc1 22275474 XSLACZMGPYYDEN-UHFFFAOYSA-N 458.583 5.599 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4ccc([C@H](C)CC)cc4)cc3)nc2c1 22563183 KQLJDRSPXJLQBV-UXHICEINSA-N 456.586 7.539 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N[C@@H](C)c4cc(C)c(C)cc4C)cc3C[C@H]2C)cc1 22606133 HCVZGCZQKARIQY-YADHBBJMSA-N 476.642 5.551 0 40 JKAB CCCCCC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(OCCC)cc3)CC2)c(Cl)c1 22707953 WVHSQQRXSMAMRF-UHFFFAOYSA-N 472.029 5.610 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1c2ccccc2Sc2ccccc21 24718014 UOENQVGBTLDJNI-UHFFFAOYSA-N 481.986 6.224 0 40 JKAB COCCn1c(-c2ccccc2)c(NC(=O)c2ccc(Cl)cc2)s/c1=N\c1ccccc1 26688298 PHDRIXBOLMVTHY-RFBIWTDZSA-N 463.990 6.001 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2Br)cc1 27260962 LKGPUUBQFKYXNO-UHFFFAOYSA-N 474.152 5.716 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3c(C(=O)c4ccc(C)cc4)oc4ccccc34)no2)cc1 27580040 SPPNUMGSFPSMMQ-UHFFFAOYSA-N 466.493 6.278 0 40 JKAB Cc1ccc(C(=O)N(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)[C@H]2CCS(=O)(=O)C2)cc1 27664029 ZHBMDPSIMBALPO-FQEVSTJZSA-N 477.504 5.103 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3F)n2-c2cc(C)ccc2C)cc1 28047523 ZBGCLKQVSAEPEK-UHFFFAOYSA-N 492.576 5.342 0 40 JKAB COc1ccccc1-c1nc(-c2cccc(NC(=O)c3cccc(Br)c3)c2)no1 28221946 CEBLIDDHUXDTBT-UHFFFAOYSA-N 450.292 5.427 0 40 JKAB Cc1cccc(CSc2ncc(Sc3ccccc3)c(C(=O)Nc3ccccc3C)n2)c1 28403491 XUIJOLWKRGEQJD-UHFFFAOYSA-N 457.624 6.789 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1 33502811 RFNMASAHMOTOAT-FYJGNVAPSA-N 495.963 5.603 0 40 JKAB COc1cc(/C=C/C(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)ccc1OC(F)F 34702133 SDDBQBRKFBLCEW-CSKARUKUSA-N 484.480 5.018 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](NCCc2ccccc2)c2ccccc2)sc2c1CC[C@H](C)C2 34800871 FHJCBZLGQCRZQP-DFBJGRDBSA-N 476.642 5.562 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccc(C)cc1C 34863983 DZBBBUACXCFACY-UHFFFAOYSA-N 482.580 6.734 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 35535108 FGYNWDDVMWPICQ-DRSNIGMVSA-N 486.033 6.778 0 40 JKAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)[C@H](Sc1ccccn1)c1ccccc1 35655336 PHWBLBKMQDGHKN-LJQANCHMSA-N 468.604 5.837 0 40 JKAB Cc1occc1-c1nnc(SCCS(=O)(=O)c2ccc(Cl)cc2)n1-c1ccccc1 40024294 HIYIYNLHOLVMIN-UHFFFAOYSA-N 459.980 5.055 0 40 JKAB CCCCC1CCC(C(=O)Nc2ccc(C)cc2OCc2cc(=O)n3oc(C)cc3n2)CC1 41077206 JXDRUFNRNRHKTR-UHFFFAOYSA-N 451.567 5.418 0 40 JKAB CCC(C)(C)NC(=O)c1ccc(NC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1 59780014 DQWFVPYCWUYEIA-UHFFFAOYSA-N 452.986 5.372 0 40 JKAB O=C(CCc1ccc2c(c1)OCO2)Nc1ccc(NC(=O)c2ccc(F)cc2)cc1C(F)(F)F 69611288 HFKCJVXNUJQONU-UHFFFAOYSA-N 474.410 5.397 0 40 JKAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)N(C[C@H](O)Cn1c3ccc(Cl)cc3c3cc(Cl)ccc31)C2=O 100525626 KHZYQDIAJQXNLP-GSQWSPMESA-N 473.400 5.274 0 40 JKAB OC1=C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2cc(F)cc(F)c2)C[C@@H](c2cccs2)C1 102708580 WMXCIPKMYKPOAK-XLFHBGCDSA-N 452.408 5.702 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 102727110 XQOMMHZCPXMMNP-DNVJHFABSA-N 499.350 5.062 0 40 JKAB Cc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4ccccc4)O[C@H]3C2=O)c1 102732863 JZQHUOCERVLIIQ-BHDDXSALSA-N 453.325 5.353 0 40 JKAB O=C1/C(=C/c2ccccc2)S[C@@H]2NC3=C(CCCC3=C3SCCS3)[C@H](c3ccccc3)N12 102827812 WEFDFJRYWFWPSH-QCLDGVNASA-N 476.692 6.361 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)cc2)cc1 103032017 UHGZHSKRQHZBMN-JDFHOKRYSA-N 470.635 5.077 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@@H]4C)c(Cl)c3N2)cc1 103087682 OXIAARDTXJYHNH-VBNZEHGJSA-N 456.896 5.220 0 40 JKAB CC(=O)OC/C=C(/C)C[C@H](/C=C(C)/C=C\C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1 104196107 SZFVBHITSFXTKL-JCCJYWCHSA-N 470.675 6.758 0 40 JKAB Brc1cccc([C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1 104339779 RPMBIPFXGUUGBW-WJOKGBTCSA-N 489.456 8.616 0 40 JKAB CC(=O)O[C@H]1C=C2[C@H](OC(C)=O)C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@]2(C)CC1 118913864 KFYYRJPCJHIFRL-VHRCFQRFSA-N 486.737 7.501 0 40 JKAB biogenic,in-vitro CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 222685847 XSAZGQCXDGAIHM-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1)S(C)(=O)=O 222812109 OGDMNTWIGPYRBF-UHFFFAOYSA-N 472.610 5.353 0 40 JKAB CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223046649 QZBHSQPUHLVYGD-DEOSSOPVSA-N 455.385 5.270 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 223281395 USVDBYJEPRORNM-HXUWFJFHSA-N 465.421 5.223 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 223347721 KGPLTPQULXTBBD-AREMUKBSSA-N 479.020 5.275 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223358960 HGFRIPQMZLYUGX-FQEVSTJZSA-N 469.840 5.911 0 40 JKAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCc1ccccc1Cl)c1ccccc1 223550337 VRNVJUOFXMQCJK-AREMUKBSSA-N 464.993 5.535 0 40 JKAB COc1ccc(CN(C(=O)C(C)C)[C@H](C(=O)NCc2ccc(Cl)cc2Cl)c2ccccc2)cc1 223555117 IHKNPRCXVYNYLL-VWLOTQADSA-N 499.438 6.044 0 40 JKAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223565847 LBOXAGPWTASVKJ-GDLZYMKVSA-N 472.629 5.704 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(OC)cc1 223584589 WCFYUYBKBLEQNQ-IDISGSTGSA-N 493.047 5.446 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)OC)cc2)cc1 223840993 RYMMEQGYFJZIMG-UIOOFZCWSA-N 498.608 5.235 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223856609 LGNSCKOBAHNARO-LJQANCHMSA-N 457.014 5.318 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223866160 QNQBHAFTIWXWRO-HNNXBMFYSA-N 471.812 5.196 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224109655 MKBYDZMQQYQBRM-GOSISDBHSA-N 493.500 5.745 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1C 224259398 FEDHXYGBELFACL-SXOMAYOGSA-N 467.642 5.737 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 224367469 GCMBYXGQJLLSMV-RUZDIDTESA-N 482.983 5.024 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 224380773 OSDZHBVUQXTWMS-FTJBHMTQSA-N 483.593 6.340 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 224409421 FLVNMJXUSPBHJK-GOSISDBHSA-N 465.421 5.342 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1COc1ccc(C(C)(C)C)cc1 224518769 YDFKNCBPHRIGBK-UHFFFAOYSA-N 451.994 6.545 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1COc1ccc(-c2ccccc2)cc1 224553359 OZZFQUYBPMDLLR-UHFFFAOYSA-N 451.566 7.200 0 40 JKAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2)cc1 224632303 MHCGTHIIBRTFFR-IZZNHLLZSA-N 470.598 5.499 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccc(Cl)cc1 224708221 XIXSATCHXILFHZ-MRXNPFEDSA-N 497.886 5.527 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1 224928168 OJMANTDTCNHHPD-BWAHOGKJSA-N 470.619 6.450 0 40 JKAB COc1ccc(CN(C(=O)CCSCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224972047 DHRVPKSIGOJPKJ-NRFANRHFSA-N 468.663 5.185 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1Cl 225121080 FTBMRDDIARZZPH-VQTJNVASSA-N 491.469 6.222 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 225181179 JWKWZDIJIKWNMN-SANMLTNESA-N 485.068 6.099 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 225263384 PDPMWWVGZPOKHY-HHHXNRCGSA-N 474.670 5.725 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 225278643 LPIBNDFABOCJSJ-MOPGFXCFSA-N 485.455 6.411 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 225361860 WKHXGDLJXAJRFW-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 225643529 DWNYGJJIFZDSAX-SANMLTNESA-N 495.088 5.576 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1OC 225696407 LLLHCZSYBAHQFM-OXQOHEQNSA-N 481.420 5.103 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 225723690 JJGWKHCDYAWXSS-UWJYYQICSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225741878 FTKXAAMVYJHAHH-AOMKIAJQSA-N 499.866 6.056 0 40 JKAB C[C@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1 225997062 IYAFNNPOBKFBPE-INIZCTEOSA-N 494.492 5.197 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 226089768 XBMXXTZPYLADSR-UHFFFAOYSA-N 499.430 5.324 0 40 JKAB C[C@H]1S[C@]2(C(=O)Nc3ccc(Br)cc32)N(c2ccc(Cl)c(Cl)c2)C1=O 226756887 IFJAVJHJQUUTPB-CQLKUDPESA-N 458.164 5.029 0 40 JKAB CC(C)(C)C1CCC(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)CC1 257264830 LWDLRBHUPOWZJV-VDAMFIKVSA-N 485.116 6.199 0 40 JKAB CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2cn(C)c3ccccc23)CC1 257322886 WHUXNRNKSDIKAM-UHFFFAOYSA-N 495.667 5.888 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 408546263 DFHVYLQWWNLQFF-UHFFFAOYSA-N 458.539 5.319 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccc(Cl)c(Cl)c2)cc1 408549515 ZFPZYSGZILNHEB-QGZVFWFLSA-N 477.413 5.375 0 40 JKAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)cc1 408564042 XFMXNEAVEOCKJZ-UHFFFAOYSA-N 485.005 5.061 0 40 JKAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1OC 408585029 AVIQQHGIKDYVPX-UHFFFAOYSA-N 453.731 5.025 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 408613773 YCGWXYODMNLWPX-UHFFFAOYSA-N 494.613 5.094 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 408616203 XETZAZQEONNGSL-UHFFFAOYSA-N 494.613 5.170 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 408621170 OMZJLNBAYMOVJO-UHFFFAOYSA-N 482.602 5.015 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(c3cc(Cl)ccc3C)S(C)(=O)=O)ccc21 408630891 XPISPZKTFSGOMY-UHFFFAOYSA-N 469.994 5.181 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 408632407 FPQQDZCTQZUVCM-ZDLGFXPLSA-N 493.755 7.175 0 40 JKAB O=C(COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 408662524 JIULJQNQEAWQGZ-UHFFFAOYSA-N 494.547 6.106 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(C)C)cc1 408694253 HLCKAXWIENCVRR-UHFFFAOYSA-N 475.035 6.202 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cccc(Cl)c3C)n2)cc1 408695866 UGHMXQGTYZUNDW-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3C)n2)cc1Cl 408697363 GQNUZDCJXPRKAJ-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(Cl)cc1C(F)(F)F 408703785 HCHJFBYQLXRXPM-UHFFFAOYSA-N 468.884 5.440 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705193 ZOCPDRRTYBSXSC-HSZRJFAPSA-N 491.827 6.673 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cn(Cc4ccc(C)cc4)c4ccccc34)S2)cc1 408791478 ZEBFQOUUIJQKRO-PRLWALMFSA-N 453.611 6.160 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OC 408810294 IOIAHMSWIPFBPX-WSUYGMELSA-N 451.612 6.148 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 408811807 AOXSOFQZQUINJQ-HMAPJEAMSA-N 465.958 6.477 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)SCc3ccccc3)cc2)c(C)c1 408920571 IXDLNZKBQAATIT-LJQANCHMSA-N 454.617 5.365 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccccc1F 409006300 IVNHMDJOYXUMDT-JLPGSUDCSA-N 463.530 5.692 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1F 409051465 AGZXPTAECYMHGX-IWIPYMOSSA-N 497.519 5.668 0 40 JKAB Cc1ccc(Cl)cc1NCc1ccc(OCc2ccccc2Cl)c(Br)c1 409109533 GVASPOIXVIFNPZ-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCCc1sc2nc(SCc3ccc(F)cc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409115501 RWRFBEJXCPVQQD-UHFFFAOYSA-N 459.011 6.793 0 40 JKAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)O[C@H](C(=O)c1ccc(C)c(C)c1)c1ccccc1 409175686 ALHMNECUMQYKPA-VWLOTQADSA-N 465.933 5.705 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccccc3C(=O)OCC(=O)c3ccccc3Cl)n2)cc1 409192458 CWUDOIZPPWDZNS-UHFFFAOYSA-N 490.968 6.064 0 40 JKAB c1ccc(-c2cccc(Nc3cccc4c3C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c2)cc1 575449153 MGRMCBQEOQBUFG-UHFFFAOYSA-N 485.630 9.460 0 40 JKAB Cc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)CC4CCCCC4)cc3)cn2)c(Cl)c1 575616640 VDTSCAUYFKQRST-UHFFFAOYSA-N 464.997 6.054 0 40 JKAB O=C(O)c1cnc(N2CCc3ccccc3C2)nc1COc1ccc(Oc2ccccc2)cc1 585265109 HALTVWXNYWYRTO-UHFFFAOYSA-N 453.498 5.109 0 40 JKAB Cc1ccc(CC(=O)N2CCOCCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C2)cc1 643589118 RRPCQZVJODLUBC-UHFFFAOYSA-N 492.619 5.628 0 40 JKAB CCn1cc(-c2nc(-c3ccc4c(c3)OCO4)cs2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 1775966869 JOSBCFUBTQWNPB-UHFFFAOYSA-N 491.588 6.060 0 40 JKAB CCOc1ccc(Cc2nc3ccccc3n2C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 644373 SREBWMPCGZZJKG-HSZRJFAPSA-N 475.592 6.195 0 40 JKAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1S[C@@H](C)C(=O)Nc1c(C)cccc1C 917428 SQJPQGMKSMLQFH-INIZCTEOSA-N 477.556 5.665 0 40 JKAB O=C(Nc1ccccc1Br)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 918723 MDKKNNOPYIXTLF-WFASDCNBSA-N 455.234 5.151 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1cccs1)C(=O)[C@H]1COc2ccccc2O1 931021 YYHBYYWLKURTEM-VWNXMTODSA-N 496.654 5.168 0 40 JKAB Cc1cc2c(C)ccc(C)c2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 932971 FKXAKWNGAWQROO-UHFFFAOYSA-N 497.686 5.311 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)sc(C(C)=O)c1C 953821 SCWMTDNPUXYUTG-WYMLVPIESA-N 493.581 5.675 0 40 JKAB CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(CCc2ccc(OC)c(OC)c2)C1 1094059 DRXBEIPOSIDRJI-UHFFFAOYSA-N 475.541 5.483 0 40 JKAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1c2ccccc2CCc2ccccc21 1335240 RRSBOOFMFARVNY-UHFFFAOYSA-N 453.611 5.939 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)c5ccc6c(c5)OCCO6)nnc4c23)C1 1339698 MSBGSKSYXLQVFD-CYBMUJFWSA-N 492.626 5.087 0 40 JKAB O=C(Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1)c1ccc(-c2ccccc2)cc1 1810911 KVLYNLFDDMKNET-UHFFFAOYSA-N 489.527 5.652 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOCCOc1cccc(Cl)c1Cl 1830178 GTNZLLLZNXMYFX-UHFFFAOYSA-N 489.786 6.119 0 40 JKAB Cc1ccc(-n2c(SCCc3ccccc3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)cc1 1831763 BKBDEXFHLABQOH-JOCHJYFZSA-N 476.667 6.188 0 40 JKAB CCCCCSc1nc2c(c(=O)n1-c1cccc(OC)c1)C1(CCCC1)Cc1ccccc1-2 1867266 XVYNCXMEURJPRB-UHFFFAOYSA-N 460.643 6.558 0 40 JKAB O=C(/C=C/c1ccccc1)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1929369 YIWRROMHWPLKMG-JLHYYAGUSA-N 463.283 5.967 0 40 JKAB C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Nc1ccc(I)cc1 2061746 MVOWMLIZDOGSIB-QMMMGPOBSA-N 470.521 5.657 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3sc4c(c3c2=O)CCCC4)c1 2143352 KDIVAQDMWOYLJP-UHFFFAOYSA-N 496.057 6.019 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccncc3)c2C(=O)Nc2ccc(Cl)cc2)C1 2182394 FWDPGOLTUFNLPO-INIZCTEOSA-N 468.022 6.452 0 40 JKAB CC1=CC(C)(C)N(C(=O)c2cccc3ccccc23)c2ccc(OC(=O)c3cccc4ccccc34)cc21 2270496 WUXHGXJWIXNQAK-UHFFFAOYSA-N 497.594 8.055 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2c(Cl)cccc2Cl)cc1 2284460 IJXKNSLRQAQSOV-UHFFFAOYSA-N 455.341 5.848 0 40 JKAB CCOc1ccc(-c2c(C)s/c(=N\c3ccccc3)n2CCOC(=O)c2ccccc2Cl)cc1 2290335 JYMRPQGPRKXSGQ-OHYPFYFLSA-N 493.028 6.667 0 40 JKAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3 2366815 IOHQALIQYQRYLV-QFIPXVFZSA-N 477.557 5.371 0 40 JKAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)c(Cl)c2)cc1 2425163 XXCQQVVUHZQFFG-UHFFFAOYSA-N 454.939 5.145 0 40 JKAB COc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2cc(C)ccc2C)cc1 2625784 LRRFPGQPAJBOKQ-UHFFFAOYSA-N 480.630 5.578 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc(-c2ccccc2Br)n[nH]1 2631003 NZKRCCJYSRODOP-UHFFFAOYSA-N 473.440 6.212 0 40 JKAB Cc1cccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccc(Cl)cc2)c1 2694289 DTBJUPIQWLWDOM-UHFFFAOYSA-N 483.014 6.100 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 2759616 VOHSMKCPQCVCFX-MOPGFXCFSA-N 469.603 5.803 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3ccccc3OC)cc2)sc(C)c1C 2888090 AUESQXCUGOALTH-MRXNPFEDSA-N 496.585 5.209 0 40 JKAB CC[C@H](Sc1nc(NC2CCCCC2)c2ccccc2n1)C(=O)Nc1ccc2c(c1)OCO2 2948734 SRUFFLRZEZGYOP-QFIPXVFZSA-N 464.591 5.613 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Oc1ccc2c(OC(=O)Nc3ccc(Cl)cc3)cccc2c1 3152291 DVLKGFGCZYQSJT-UHFFFAOYSA-N 467.308 7.368 0 40 JKAB Cc1ccc(-c2csc3nc(SCC(=O)Nc4cccc(C)c4)n(-c4ccccc4)c(=O)c23)cc1 3267397 DJKOETPRHRLSKV-UHFFFAOYSA-N 497.645 6.462 0 40 JKAB CCc1nc2ccccc2c(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)c1C 3292275 AGHUXWUHDGJTEA-UHFFFAOYSA-N 466.581 5.534 0 40 JKAB CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2nn(C)c(=O)c3ccccc23)cc1 3323805 IAEJSCZAWCESIU-UHFFFAOYSA-N 483.446 5.396 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(OC(F)(F)F)cc2)sc2c1CC[C@H](C)C2 3338135 XJMQCYZRXZLXND-QWHCGFSZSA-N 499.507 5.132 0 40 JKAB Cc1ccc(NC(=S)NCCN(Cc2ccccc2)C(=S)Nc2ccc(C)c(C)c2)cc1C 3355922 HDYMUWZIZRILAB-UHFFFAOYSA-N 476.715 6.106 0 40 JKAB O=C(c1ccc2c(c1)OCCO2)N(c1nc2ccccc2s1)c1cc(C(F)(F)F)ccc1Cl 3426287 CBZVDOMPTZKCPY-UHFFFAOYSA-N 490.890 6.718 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc4c(c3c2)CCCC4)cc1 3635724 SPZLTZMLGNMKKR-UHFFFAOYSA-N 479.642 6.737 0 40 JKAB CC[C@H](C)c1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 3663903 IZXIYIIYNFCZNG-CHJDUVSTSA-N 462.593 7.550 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)c1 5949435 MJKOXRIANIBZQR-UHFFFAOYSA-N 463.584 5.503 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nnn(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(=O)c23)C1 6166757 SGZNWVCBJKNTIC-LLVKDONJSA-N 498.958 5.315 0 40 JKAB CCOc1ccc2nc(NC(=O)CSc3nc(-c4ccccc4)nc4ccc(C)cc34)sc2c1 6631245 KQEFMQLTXJMZCJ-UHFFFAOYSA-N 486.622 6.344 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(CC)cc2)cc1 8595850 WFJLFBQLTHWGEQ-DEOSSOPVSA-N 457.555 5.627 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(Cl)c(C)c2)CC1=O 8606450 VXFQOHCJTZQDIN-OAQYLSRUSA-N 474.004 6.160 0 40 JKAB CCc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1 8754939 FKDCAFPVWWQLAL-OAQYLSRUSA-N 474.004 6.242 0 40 JKAB Cc1cccc(C)c1OCCn1c([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 8755853 JDHINEYDHJTLSQ-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1F)c1ccccc1F 8810688 FYVCUODXQUIDRW-UHFFFAOYSA-N 456.392 5.037 0 40 JKAB Cc1ccc(OCc2c(C(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)oc3ccccc23)cc1 8818909 QXRKPPVJQJUEAS-UHFFFAOYSA-N 488.996 7.273 0 40 JKAB O=C(Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1)c1ccc(F)cc1 8830920 PGXIOIQNPSOUOZ-UHFFFAOYSA-N 477.586 5.759 0 40 JKAB aggregator Cc1cc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c(C)n1Cc1cccs1 8861608 GDWAKKLUGPNBTD-UHFFFAOYSA-N 474.007 5.805 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@H]2C)c1C 8987331 LWCJIKDVPUCCDF-VGOFRKELSA-N 467.639 5.131 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cc4ccc(C)cc4nc3Cl)C2)cc1 9007755 HCQOFSHKBCGXRD-VWLOTQADSA-N 476.001 6.045 0 40 JKAB COc1cc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4)=NN32)ccc1OCc1ccccc1 9066575 YRYPIJVPNQFBLM-MXBOTTGLSA-N 492.575 6.525 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1cccc2ccccc12 9124828 ZBAQKAHZNRISGX-UHFFFAOYSA-N 480.549 5.547 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccc(Br)c4)=NN32)cc1OC 9210574 MKHRBTKABLOYKY-RDPSFJRHSA-N 465.347 5.709 0 40 JKAB CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)c1 9222507 LNMNVCWXIQKAFZ-UHFFFAOYSA-N 452.479 5.144 0 40 JKAB CCCCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4 9224955 MGBMDYMTCODCER-UHFFFAOYSA-N 468.648 5.655 0 40 JKAB Cc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1 9260633 UHCYXOGKUUBRBR-HHHXNRCGSA-N 492.579 5.780 0 40 JKAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2-c2ccccc2)c(C)c1 9265145 WAXWZDCXYRSNBN-NRFANRHFSA-N 499.640 5.035 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2ccccc2O[C@H]1c1cccc(C)c1 9291784 YCZCGGTZSJNNSE-RPBOFIJWSA-N 452.583 6.177 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2cccc(Cl)c2)n1-c1ccccc1 9382835 RSDQJPJTZLSCTR-UHFFFAOYSA-N 465.003 5.638 0 40 JKAB Cc1c(CCC(=O)N[C@H](CO)C(C)C)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 9420689 ULRPRXGDLOFEDD-JOCHJYFZSA-N 467.949 5.234 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccc(C)cc3)[nH]2)cc1 9512819 RQRWHXWTVCPRHF-UHFFFAOYSA-N 473.554 5.520 0 40 JKAB COc1cccc(OCC(=O)Nc2c(C(=O)Nc3cccc(Cl)c3)oc3ccccc23)c1 9518326 PZQMMNXWOZVXJB-UHFFFAOYSA-N 450.878 5.365 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1 9606830 WXSFVIFLOKWHEL-JOCHJYFZSA-N 497.668 5.350 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)n1-c1ccccc1 9635432 IIPWBERQZLTWRP-AWEZNQCLSA-N 456.930 5.748 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccccc2SCc2cc(C)on2)cc1 9666082 AZMBBHUSVQDKLF-UHFFFAOYSA-N 473.554 5.789 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(SCc4cc(C)ccc4C)ncnc32)cc1 9779673 CKVPNRQCJIAZQX-UHFFFAOYSA-N 451.595 7.005 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)NC2CCCCCC2)nnc1-c1ccncc1 9987434 LXSXQXJRVUSJMC-UHFFFAOYSA-N 456.015 5.222 0 40 JKAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 10010478 CLBOXBWYXMMYGK-UHFFFAOYSA-N 458.345 5.174 0 40 JKAB CN(C(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 10287020 DNSFLTZODHBBNC-UHFFFAOYSA-N 463.386 5.236 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)Nc1ccccc1SC(F)F 10341734 YSWIUPKVJUOKIK-UHFFFAOYSA-N 494.658 6.481 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)C)cc3)cc2)cc1 10372224 GLMDNEFWNXCULN-UHFFFAOYSA-N 466.603 5.581 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2c3ccccc3C[C@H]2C)cc1 10449819 CECOGBHKGYHCDZ-HSZRJFAPSA-N 496.632 5.982 0 40 JKAB FC(F)(F)c1cc(Cl)c2nnc(SCc3csc(COc4ccc(Cl)cc4)n3)n2c1 11684946 WANGVWXUWVJJTB-UHFFFAOYSA-N 491.347 6.383 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)c(Br)c2)sc2c1CCCC2 12040519 WOUZTVXJBOXQDT-UHFFFAOYSA-N 464.425 6.116 0 40 JKAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3cccc(Cl)c3Cl)c3ccccn23)cc1 12342125 NOIZWLKZJGPGEO-UHFFFAOYSA-N 454.313 5.320 0 40 JKAB O=c1c2ccccc2nc(CSc2nc3ccccc3c3c2CCCC3)n1-c1ccccc1Cl 12360268 IVMAFFAVKYQHGT-UHFFFAOYSA-N 484.024 6.758 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2C[C@H]2CCCO2)cc1 12495174 WGJUTTXAUCSTGX-HXUWFJFHSA-N 486.041 5.070 0 40 JKAB CCCOc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nccn3C)s2)cc1OCC 12532317 FQBRHZHKFUKIRT-UHFFFAOYSA-N 462.575 5.650 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCCCC(=O)c1ccc(F)cc1 12539167 DWCOJILGVRPFIN-UHFFFAOYSA-N 461.920 6.823 0 40 JKAB CCN1CCN([P@@](=Nc2ccccc2Cl)(c2c(C)cn(-c3ccccc3)c2C)C(C)(C)C)CC1 12559151 QABVASJZRRORDZ-UMSFTDKQSA-N 497.067 7.257 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2C)c1 12569567 VDDKEZRHMGBFFC-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@H]1c1ccco1)c1ccccc1Cl 12589443 DFJLUHYGEQGBKS-MTFZZQFQSA-N 464.905 5.506 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 12590899 RDKDARKZZKMORN-SFHVURJKSA-N 483.657 6.007 0 40 JKAB Cc1ccccc1-n1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nnc1-c1ccncc1 12607519 WKKGBEOCOUDJPP-UHFFFAOYSA-N 454.555 5.653 0 40 JKAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(C(F)(F)F)cc1 12621212 FOFKYMPPHJWVNF-LFIBNONCSA-N 491.469 5.753 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)o1)C(=O)Nc1ccc(OCc2ccccc2)cc1 12676216 WGFUQVIRQUEGOJ-KRWDZBQOSA-N 495.988 6.000 0 40 JKAB O=C(CSc1nnc(-c2cccc(F)c2)o1)N1c2ccccc2Sc2ccc(Cl)cc21 12833596 RVAISMSCENXUBK-UHFFFAOYSA-N 469.950 6.451 0 40 JKAB CCCCCn1nc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c2ccccc2c1=O 12909930 ZYTFTSANYNOPBU-UHFFFAOYSA-N 454.502 5.241 0 40 JKAB C[C@@H](Cc1cccs1)N(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)Cc1ccc(Cl)cc1 12950933 DWRXHSGGVPESMY-SFHVURJKSA-N 470.038 5.175 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](Cc3ccccc3)N1C(SC/C=C/c1ccccc1)=N2 12951531 WKTVQIFRBPRZJB-PZVJUEDKSA-N 483.593 5.352 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 13037731 GUWCTRWYHKQLHD-IFDVCUOJSA-N 496.673 5.002 0 40 JKAB CCc1cccc(C)c1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1 13039142 VMIFCDGYECIZRJ-BMRADRMJSA-N 467.569 6.079 0 40 JKAB COc1ccc2cc(COC(=O)c3ccc(OCC(=O)N4[C@@H](C)CCC[C@@H]4C)cc3)c(Cl)nc2c1 13059230 QAZDXKUUAKLMMM-ROUUACIJSA-N 496.991 5.422 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)cc1 13072649 PCGCKXZNPAFWNB-UHFFFAOYSA-N 465.022 5.881 0 40 JKAB O=C(CN1CCN(C(=O)c2ccc(C3CCCCC3)cc2)CC1)Nc1ccccc1C(F)(F)F 13116254 QJAGFALKSKYIPW-UHFFFAOYSA-N 473.539 5.150 0 40 JKAB Cc1cccn2c(=O)cc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)nc12 13117146 WLFZOBIYEMBBBI-UHFFFAOYSA-N 451.983 5.322 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2Cl)C(=O)c2cccs2)o1 13497336 XATZELYPXIFEQP-HSZRJFAPSA-N 471.022 6.136 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499447 BAYDCBWJEBBFAD-AREMUKBSSA-N 486.664 5.820 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500992 XQSONDMSNVPBTN-HHHXNRCGSA-N 496.615 5.050 0 40 JKAB CCN(CC)c1nc(OC(C(F)(F)F)C(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1 13942793 PYYOHVDMGJBTLQ-UHFFFAOYSA-N 485.432 6.060 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cccc(OCc2ccccc2)c1 14274268 XHPMYAFLYULWEM-UHFFFAOYSA-N 497.551 6.340 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccccc1Br 14277539 IELCHEDNHHAOMF-UHFFFAOYSA-N 478.198 7.285 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(OCc3ccccc3)c2)CC1 14291116 AYVFBVQSNQGYBI-UHFFFAOYSA-N 492.019 5.476 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N[C@H]1CCCc2ccccc21 14806216 LDDMGQPAFXMYFH-SBUREZEXSA-N 490.028 5.714 0 40 JKAB CC(C)O[C@H]1CCCC[C@H]1OC(=O)NCCCCCCNC(=O)O[C@@H]1CCCC[C@@H]1OC(C)C 15133514 ZTDMMRNZJKKLCG-CJRSTVEYSA-N 484.678 5.472 0 40 JKAB COc1cc([C@H]2CC(c3ccc(Cl)c(Cl)c3)=NN2c2ccccc2)cc(OC)c1OC 15277090 RGCSDQLECSJSIW-OAQYLSRUSA-N 457.357 6.375 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H]([C@@H](C)CC)C(=O)N12)C(=O)Nc1ccc(C)c(Cl)c1 15783599 ITIRPIZGHMECJG-SZFUDVHCSA-N 483.037 5.804 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 15906534 IHOIFNZBCUNNSJ-CZGCIYHXSA-N 497.372 7.708 0 40 JKAB Cc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc2Cl)cc1C 15913398 HCRHQNAOAOYBOX-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)CNCc3ccccc3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 15945920 DKFLUQQNXBLKPF-NRFANRHFSA-N 489.685 6.188 0 40 JKAB CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(F)cc2)o1 15975080 XHCLDDAVRIQVRP-HXUWFJFHSA-N 468.554 5.791 0 40 JKAB C[C@@H]1CCC[C@H](NC(=O)CNc2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)[C@@H]1C 15980985 ILENHIYCXDOXTH-CLCXKQKWSA-N 499.371 6.613 0 40 JKAB O=C(Nc1nc(NC(=O)c2ccccc2Cl)nc(-c2ccccc2)n1)c1ccccc1Cl 16493439 XJFCCDIAFKEEQY-UHFFFAOYSA-N 464.312 5.350 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)c3)nc2c1 16611082 GRKBKCNKYWJIIT-HNNXBMFYSA-N 478.017 7.097 0 40 JKAB Cc1ccc(NC(=O)Cn2nc(CSc3ccccc3)n(-c3cccc(C)c3)c2=S)cc1 16768775 GYAVDTUFASVCOW-UHFFFAOYSA-N 460.628 5.951 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc3ccccc3c2)n1-c1ccc(Cl)cc1 16789016 JBLGMQATTXFYSV-UHFFFAOYSA-N 485.996 6.725 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C(C)C)cc2)C2=C(O)N(C)C(=O)N(C)C2=N1 17058793 IZBQUQGULJQSHV-QFIPXVFZSA-N 458.562 5.294 0 40 JKAB COc1ccccc1-n1cnc2cc(Nc3nnc(-c4ccc(Cl)cc4)c4ccccc34)ccc21 17146339 ZOEIZHNKJMUPSW-UHFFFAOYSA-N 477.955 7.041 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1CN(Cc1ccccc1)c1ccccc1 17836913 CGEZOPRSIKMBRE-QYVRTBTHSA-N 470.572 5.543 0 40 JKAB CC(C)Oc1ccc(CCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 20038768 AXXOTPTUTXXRDB-UHFFFAOYSA-N 487.021 5.291 0 40 JKAB Cc1cccc(C)c1-n1nnnc1[C@H](c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1ccccc1 20052415 AWMHGZDQCFCXIC-LJAQVGFWSA-N 494.042 6.724 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 20105629 QVFVCSRONBPBLG-QFIPXVFZSA-N 493.412 5.899 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)cc1 20314161 FUVSYJCNFOKTJW-KRWDZBQOSA-N 473.598 6.534 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4sc5ccccc5c4Cl)cc3)nc2c1 20342406 ICMJOJKVXUQZOE-OAHLLOKOSA-N 460.986 8.129 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(Cl)ccc23)sc(C)c1C 20343199 KRUKLUCTWXBZLF-UHFFFAOYSA-N 465.962 5.976 0 40 JKAB O=c1cc(-c2ccccc2)c2ccc3c(c2o1)CN(CC(c1ccccc1)c1ccccc1)CO3 20610014 NZXXWWKLIGKCBV-UHFFFAOYSA-N 459.545 6.444 0 40 JKAB biogenic O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCC(c2noc3cc(F)ccc23)CC1 20731083 XVYFBGBZLCCRHQ-NRFANRHFSA-N 472.314 5.216 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 22233043 JAXSGTCNWPTEBR-UHFFFAOYSA-N 487.021 5.195 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 22535978 KZRIUUKAVCREFT-JOCHJYFZSA-N 499.076 5.642 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)Nc4nc(-c5cc(F)ccc5F)cs4)CC3)c2c1C 24770255 PYAKUGZRBQTLRA-UHFFFAOYSA-N 485.585 5.565 0 40 JKAB CC(C)c1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2ncc(-c3ccccc3)c2n1 27585221 XYHGWGHYUGULPK-UHFFFAOYSA-N 487.651 6.431 0 40 JKAB Cc1cc2oc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCCCC3)cc(=O)c2cc1Cl 28288428 OIEHENAIDGCLTM-FQEVSTJZSA-N 459.373 5.365 0 40 JKAB COc1ccccc1NC(=O)c1nc(SCc2ccccc2Cl)ncc1Br 28293333 WRYNJRBUEIUPGD-UHFFFAOYSA-N 464.772 5.446 0 40 JKAB C[N+]1=C(/C=C/c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)C(C)(C)c2ccccc21 32619747 LPXWNRPYJLUHIP-JGCGQSQUSA-N 482.651 7.762 0 40 JKAB Cc1cc(NC(=O)CCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)ccc1Br 33326111 DLNNUKMHORTQOZ-SFHVURJKSA-N 472.408 5.450 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)c1 33414812 OULFIAUKTVXSPL-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB Cc1ccc(C(=O)Oc2ccccc2/C=C2\C(=O)N(c3ccc(Cl)cc3)C(=O)N=C2O)cc1 33615218 UQVKBWXWBRHUSE-ZHZULCJRSA-N 460.873 5.374 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cccc(Cl)c2Cl)cc1OCC 33622282 JPFBFRKPOYJQQL-UHFFFAOYSA-N 494.156 6.038 0 40 JKAB Brc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(Oc3ccccc3)c2)cc1 33775030 DGNFXHUVOGAQKJ-XCZPVHLTSA-N 497.392 7.484 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1OC 33780532 ZTRMAMMMZIVIAG-HZRSJKMUSA-N 490.581 5.701 0 40 JKAB CCOc1cccc(N2C(=O)N=C(O)/C(=C\c3cc(Cl)c(O[C@@H](C)CC)c(OC)c3)C2=O)c1 34839162 MOHZUZLXQDMMHI-XKYMITNMSA-N 472.925 5.431 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)Nc1ccccc1C(F)(F)F 35399935 JZBOZNBEUMODFM-UHFFFAOYSA-N 490.485 5.365 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccccc1C 35404605 BGVKOSGRPALJTE-UHFFFAOYSA-N 469.379 5.786 0 40 JKAB Cc1nc2ccccc2nc1CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1 36807068 HAKMUVYSECWLON-UHFFFAOYSA-N 492.564 5.039 0 40 JKAB CCc1nn2c(nnc3c(=O)n(Cc4ccccc4Cl)ccc32)c1-c1ccc(Cl)cc1 40395892 UJHITVOZTPYGIH-UHFFFAOYSA-N 450.329 5.024 0 40 JKAB COc1ccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)[C@H]2c2ccccc2Br)cc1 40485388 ORTMGYAMFFHTQP-HSZRJFAPSA-N 464.359 5.819 0 40 JKAB Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)Nc2cccc(CN3CCCC3=O)c2)c1 43756092 PEGYIYHFBVCCCW-UHFFFAOYSA-N 468.532 5.362 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 44947242 TVJYNMBPZKHSLU-VWLOTQADSA-N 488.609 6.054 0 40 JKAB COc1cc(OC)c2nc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)sc2c1 59294229 PKOZYSFOHCFUSH-PKNBQFBNSA-N 465.556 5.100 0 40 JKAB COC(=O)c1c(NC(=O)/C=C/c2cc3cc(Cl)cc(OC)c3o2)sc2c1CC[C@@H](C)C2 67339438 JNNGEZAWBQIBIW-HOSRBBHYSA-N 459.951 5.720 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)cc1Cl 67673654 PWENIANWKHOBRI-UHFFFAOYSA-N 486.018 5.457 0 40 JKAB COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)N[C@@H](C)c1cncs1 72319805 ZATITKHAYUKSBY-AWEZNQCLSA-N 480.546 5.392 0 40 JKAB Cc1cccc([C@H]2CC(c3cccc(Br)c3)=NN2S(=O)(=O)c2ccccc2)c1 89669382 IZAUFAPVQDXHCP-JOCHJYFZSA-N 455.377 5.298 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 100429597 DMDHLKQBLSCHHE-CHJDUVSTSA-N 490.559 7.152 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)nc2c1 101835383 WOJYASLHSIXCSJ-NGOKVRLYSA-N 460.643 6.430 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2SCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c(Cl)c1 102276062 ZHGVFQFVFKVXML-JPLJXNOCSA-N 457.039 5.934 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)c(C)c1 103139082 URYUOAUPUFGEGQ-HKWRFOASSA-N 466.537 6.035 0 40 JKAB CCCCCCc1c(C)c2ccc(O[C@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(C)c2oc1=O 103468272 UGEYFXNCYJMMDU-NJYVYQBISA-N 485.621 5.307 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2cccc(Cl)c2)cc1 140793063 NPGKDZQLDKHFSE-UHFFFAOYSA-N 471.022 5.601 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 195636792 WETUIMICCRXFMB-OAQYLSRUSA-N 451.364 5.566 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 216426766 ZETLIBAQZFGUPT-VWLOTQADSA-N 466.603 5.322 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)cc2Cl)cc1 216480713 SSBIAOLLMIZZCZ-UHFFFAOYSA-N 483.804 5.686 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 222536908 NGPRMLOLBLYMAA-VWLOTQADSA-N 499.051 5.738 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NCC(C)C 222587719 BVEZFEQUKODBLL-AREMUKBSSA-N 493.047 5.440 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 222694469 PFOKAVLDDDGBNP-HSZRJFAPSA-N 487.452 5.472 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC)cc1 222733480 HFTGTMFDDGHHCS-SANMLTNESA-N 497.466 5.875 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 222995885 DKAPIGPGANCTLL-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223139734 ANVNUWLZFNRPOY-GOSISDBHSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl 223200078 MDXIDPMNFYVVKY-CABCVRRESA-N 483.809 5.116 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223305768 HQXALZMOXPLXOT-HHHXNRCGSA-N 493.047 5.618 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 223361744 YUKZNKPMLUGJRR-QFIPXVFZSA-N 461.071 5.604 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 223527551 QFOLSGKKIDRCBT-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 223731105 FXSGUJANLNESEK-HXUWFJFHSA-N 462.681 5.245 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 223740756 IRAFYSGOCYFNQX-QDPGVEIFSA-N 490.619 5.376 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 223776549 DQEPUISIDVKGFF-DNQXCXABSA-N 496.419 6.834 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Br)cc2)cc1 224211732 RLJKNJRQGKSWTE-RPWUZVMVSA-N 489.442 6.120 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCc1cccc2ccccc12 224237916 BFDOOOPODBGUMG-MUUNZHRXSA-N 456.630 5.947 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1CSc1ccc(C)cc1 224343538 ICWWCGMKYKKNKJ-RMKNXTFCSA-N 472.654 5.767 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 224355469 NUEKLYLKIBIEAV-VWLOTQADSA-N 497.466 6.091 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 224457173 GMXSYFFUAITNER-RUZDIDTESA-N 464.556 5.062 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224472308 MSZDTXQFPOVQPC-PKTZIBPZSA-N 498.961 6.722 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224641269 FNHMTWFICRCLHK-SANMLTNESA-N 493.047 5.446 0 40 JKAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1 224705856 TUNTTWFXIDAYFY-UHFFFAOYSA-N 487.021 5.037 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)c2ccccc2O1 224805959 OKJZBLVEFPEAMH-VWLOTQADSA-N 492.641 5.917 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 224878638 XLVSVDFBZCANKX-GOSISDBHSA-N 493.500 6.342 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 225135006 DVXCYUKBHSMBQD-CVEARBPZSA-N 453.435 5.418 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(C)cc1 225201532 TXIFPLXYRRTVNZ-IBGZPJMESA-N 491.495 5.324 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 225236876 GKPRREAYVJTMKL-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1 225282909 KXSYQAJZHPBXRH-JOCHJYFZSA-N 497.488 5.569 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 225355349 FJAZNXKVSAHFQK-FTJBHMTQSA-N 499.592 6.004 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1C1CC1 225364696 VTWKGYXOQSOWCX-RRPNLBNLSA-N 472.658 6.333 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c2ccccc2O1 225480153 OEJOANQPWPBBIE-QHCPKHFHSA-N 499.032 5.953 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1C(C)C 225589202 GWMDSZKLRCMWQM-LOSJGSFVSA-N 479.625 5.221 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 225657129 KVPDEYNCBQATNE-FDDCHVKYSA-N 462.993 5.360 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)cc1 225694116 WBCDFZNNGMOGMW-SFHVURJKSA-N 477.468 5.039 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225758136 RMYSTCYPAGGQGS-GDLZYMKVSA-N 470.657 5.567 0 40 JKAB Fc1cc(Br)ccc1NC(=S)NC1(CCc2ccc(Cl)cc2)CCCC1 225861280 NQFMNMGKVCWIIZ-UHFFFAOYSA-N 455.824 6.474 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)c(OC)c1 225936535 ZJSTVCFQOZWZCY-UHFFFAOYSA-N 471.984 6.525 0 40 JKAB COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(Cl)c1OCc1ccc(C)cc1 226758146 UIPHBTUJWSSPON-UHFFFAOYSA-N 480.995 7.960 0 40 JKAB Cc1cc(-c2ccc(C(=O)Nc3ccc(N)cc3Br)o2)ccc1Br 227157724 XVEIVVLQCZXKNR-UHFFFAOYSA-N 450.130 5.615 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1 253500470 PXTTYGXMJMLZJK-NOZRDPDXSA-N 478.641 5.181 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2CC[C@@]2(C)[C@H](OC(=O)c4ccccc4)CC[C@H]32)C1 253612201 BRNCZORGZCWDRZ-FYYPKZCISA-N 452.591 5.365 0 40 JKAB CCOc1ccccc1N(Cc1ccc(C(=O)N[C@H](C)c2ccc(CC)cc2)cc1)S(C)(=O)=O 260811005 LZNVKIZJSXORQR-HXUWFJFHSA-N 480.630 5.105 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2)cc1 260910345 YAXNSPXWGLTNAT-OBGYJAQLSA-N 492.685 5.502 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1NC(=O)c1ccccc1F 408554555 BYTQIQDDPDOKCT-UHFFFAOYSA-N 462.930 5.239 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1Cl 408558010 RKITYQCDKUINQQ-UHFFFAOYSA-N 484.210 7.238 0 40 JKAB O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1)N1c2ccccc2Sc2ccccc21 408583457 UUHBVQJBNWINJN-UHFFFAOYSA-N 475.639 6.459 0 40 JKAB CCOc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1NC(=O)c1ccc(Cl)cc1 408588719 YBFMEVOITGUCKX-UHFFFAOYSA-N 465.015 5.382 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OCc1ccc(C)cc1 408610301 OTMLROHTRIRFTM-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)Nc1cc(Cl)cc(Cl)c1 408625083 HZQIQIGEJORKAH-UHFFFAOYSA-N 467.761 5.461 0 40 JKAB Cc1ccc(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 408625414 UVLBPXRIGVEAST-UHFFFAOYSA-N 488.584 5.235 0 40 JKAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408641109 KKKSWZJWDHBFCH-OAQYLSRUSA-N 470.956 6.586 0 40 JKAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)c1 408670385 ZYRWKGUELQZOQB-UHFFFAOYSA-N 481.774 5.010 0 40 JKAB Cc1ccccc1N1C(=O)c2ccc(C(=O)N3[C@H](C(=O)c4ccccc4)[C@H]3c3ccccc3)cc2C1=O 408675953 CGEQAQSMMVFUPG-ZENVFQASSA-N 486.527 5.244 0 40 JKAB Cc1cccc2c(C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)cc(-c3ccccc3)nc12 408683400 MTNFABIZGYCITJ-UHFFFAOYSA-N 457.533 6.715 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(F)cc2)cc1C 408696777 BTQVUDREROHSEH-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB Cc1ccc(C(=O)CSc2nc3ccc(NC(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)cc3s2)cc1 408749811 JBBSFVHYHDAHDO-RZTYQLBFSA-N 478.595 5.041 0 40 JKAB Cc1c(/C=C2\S[C](Nc3ccccc3F)NC2=O)c2ccccc2n1Cc1cccc(F)c1 408804285 XAWBKAHYBKSIJV-UHFFFAOYSA-N 460.529 6.039 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Nn3c(CCC(=O)O)ccc3-c3ccc(F)cc3)sc2c1 408969489 ONWJWAUPELMWHZ-UHFFFAOYSA-N 456.926 5.872 0 40 JKAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 408998648 NFBDIXJDYJXNCW-VWLOTQADSA-N 451.563 5.411 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc(Cl)c(Cl)c2)cc1 409003901 MBTDGRNRUKERMA-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4OC)cc3)C(=O)O2)cc1 409005897 XSSHPEZGOBWUMF-MOHJPFBDSA-N 471.509 5.438 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)cc1 409088309 KYOXEWQDTULAQA-UHFFFAOYSA-N 484.408 6.615 0 40 JKAB CCCc1sc2nc(SCc3cccc(Cl)c3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409109846 MQMBUAZPBMISCL-UHFFFAOYSA-N 469.075 7.271 0 40 JKAB CCc1ccccc1NCc1cc(I)c(OCc2ccc(C)cc2)c(OC)c1 409111263 BTULPWLYAGMNNR-UHFFFAOYSA-N 487.381 6.362 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(OC)c(OCc3ccccc3)cc2Br)c2ccccc21 409116540 MHWKYLHBKNKZIZ-STZFKDTASA-N 478.386 6.334 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(I)c1OCc1ccccc1F 409116902 NMMFRQNDOFWSFH-UHFFFAOYSA-N 491.344 6.247 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)c(OC)c1 409121825 WSRKNIZYPHKTKZ-ZWCJKYAOSA-N 454.570 6.253 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 409157792 VWRBHEHOEVDBQZ-YQNUULROSA-N 489.391 5.301 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O 409199924 FTHUSALUGDOXKK-RVZJCZPVSA-N 459.951 5.297 0 40 JKAB COc1ccc(-c2nc(NC(=O)CC[C@H](O)c3ccccc3)sc2-c2ccc(OC)cc2)cc1 409207775 ZSTWTHJQQRNDTO-QHCPKHFHSA-N 474.582 5.947 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O)Nc1cccc(F)c1 409227894 SPMFWHRNIKWESW-WSDLNYQXSA-N 480.492 5.219 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCc1ccccc1Cl 409337821 WQORDKNUECIMNB-UHFFFAOYSA-N 495.044 7.354 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2C(C)C)n1C 409346957 OYPZPJWDPDOZIK-UHFFFAOYSA-N 459.413 5.407 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409352292 VCCHKXYMKAVQBD-MRXNPFEDSA-N 486.041 5.297 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1ccc(C)cc1C 409369661 DQCLORYTLJEAEW-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1NC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1 509873562 OQAOPSIXFUKTCY-RUZDIDTESA-N 477.630 5.204 0 40 JKAB CN1CCCCCCN(C(=O)c2ccc(F)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583292 OBRHBJPAWORVAH-SANMLTNESA-N 488.603 5.604 0 40 JKAB CC(C)=C/C(I)=C(\C)Nc1c(C(=O)NOCC2CC2)ccc(F)c1F 936069031 FHXIMZBJCLXAOD-PTNGSMBKSA-N 462.278 5.081 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccc(Cl)cc2)cc1 664272 FNYMECSNMKSOEQ-IRXDYDNUSA-N 471.026 5.478 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1Cc1ccccc1)Nc1ccc(Cl)cc1 709790 GKBPPCHXKHRKAO-NRFANRHFSA-N 484.408 5.525 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)Nc1ccccc1 712586 SRLBFBBUXRERQN-UHFFFAOYSA-N 469.591 6.433 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)ccc3[nH]c2=O)c(C)c1 885080 PDMJUQWDZVGHCI-UHFFFAOYSA-N 485.609 5.581 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccccc1O 915893 FRGFLXBXLGNEOK-UHFFFAOYSA-N 482.565 5.533 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)COc1ccc(C)c(C)c1 958633 LEMPHVQYOBCOTB-UHFFFAOYSA-N 462.546 5.371 0 40 JKAB Cc1cc(OC(=O)c2ccc(Br)o2)c(I)c(C)c1Cl 976701 HCLYAPCLAHQTBC-UHFFFAOYSA-N 455.473 5.136 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CCCN4C(=O)c5ccccc5C4=O)cc3)sc2c1 1466120 OXVJDZADXLJLCA-UHFFFAOYSA-N 455.539 5.287 0 40 JKAB CCCCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)cc2C)C3=O)cc1 1783366 BMPUNODGBLUQTA-UHFFFAOYSA-N 484.552 5.242 0 40 JKAB Cc1cccc(NC[C@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)c1C 1792903 WCSJZCNVIXUFNH-LJAQVGFWSA-N 496.654 8.218 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2CC)c1 1839843 GWROEROUNATOSE-UHFFFAOYSA-N 482.387 5.159 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 1846656 CEVBIQXDKVCINL-DHZHZOJOSA-N 455.366 6.931 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)COC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1 1915289 NVBGANVXURCTPI-AWNIVKPZSA-N 470.352 6.076 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)c(C)c2)sc2c1CC[C@H](C(C)(C)C)C2 1916559 CAMZKRVOTHHCOV-AWEZNQCLSA-N 450.000 5.665 0 40 JKAB CCc1ccc(OCc2ccc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)o2)cc1 2085488 AEJCGYVRMZFRBY-UHFFFAOYSA-N 467.587 6.179 0 40 JKAB COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(C(C)C)cc5)c(=O)n42)c2ccccc2CC3)cc1 2138025 QCRWPRXLRRFIFR-NNAGEYCMSA-N 492.644 5.451 0 40 JKAB O=c1oc2ccc(Br)cc2cc1-c1nc(-c2ccc(Oc3ccccc3)cc2)cs1 2208194 NPRCAECITUQPMP-UHFFFAOYSA-N 476.351 7.138 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cc1 2258586 WSBABMJECGHMFJ-UHFFFAOYSA-N 496.057 5.883 0 40 JKAB O=C(Nc1cccc(O)c1)c1ccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 2276169 KWZUELYEOFRYFG-UHFFFAOYSA-N 466.928 6.652 0 40 JKAB Cc1ccc([C@H](NC(=O)CCCCCCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 2320498 CLSQTZCQEBXZOQ-HHHXNRCGSA-N 454.570 5.447 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)cc1 2383714 JJAYBTUEKWUCAK-UHFFFAOYSA-N 495.626 5.108 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 2438888 DPWMBKZYPZWJGB-HSZRJFAPSA-N 468.534 5.778 0 40 JKAB CC[C@H](Sc1nnc(NC(=O)CCc2ccccc2)s1)C(=O)Nc1ccc(Cl)cc1 2441933 RVYSCDSLEWGQRV-KRWDZBQOSA-N 461.012 5.272 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1C 2623356 SJZHOJWKBMRHHN-QGZVFWFLSA-N 479.577 5.126 0 40 JKAB COC(=O)CN1C(c2ccc(Cl)cc2)=Nc2ccc(Br)cc2[C@H]1c1ccccc1 2689659 UHLACNRPUMDUDN-JOCHJYFZSA-N 469.766 5.759 0 40 JKAB Cc1cc(C(F)F)nc2sc3c(c12)N1C(=O)c2ccccc2[C@@H]1N(c1ccc(F)c(Cl)c1)C3=O 2735408 DAMDIUOEEFVLRW-JOCHJYFZSA-N 499.901 6.654 0 40 JKAB COc1ccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2ccc(C)cc2C)cc1 2746662 LYDIFZLXJKBHIU-QFIPXVFZSA-N 484.337 5.688 0 40 JKAB O=C(c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12)N1CCN(c2ncccn2)CC1 3265718 UUPKHMATARQRQR-UHFFFAOYSA-N 471.564 5.321 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nc3ccccc3c2=O)cc1Cl 3270865 GXBRIZKUXDQREX-UHFFFAOYSA-N 479.989 5.395 0 40 JKAB O=C(CCC(=O)c1ccc(Cl)cc1)O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 3316489 VZAXVJSQGKEJOZ-QHCPKHFHSA-N 490.770 6.533 0 40 JKAB COc1ccc(-n2c(SCc3csc(Nc4ccc(C)cc4)n3)nnc2-c2cccc(C)c2)cc1 3327716 JCKBBUDGYAWTOK-UHFFFAOYSA-N 499.665 7.052 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 3330543 UPDUPFOEIXFDNB-UHFFFAOYSA-N 490.339 5.385 0 40 JKAB Cc1cc(-c2nc3ccccc3c(-c3ccccc3)c2Cl)c(C)n1NC(=O)c1ccccc1 3418706 QHLRCDXFYPWVNL-UHFFFAOYSA-N 451.957 7.024 0 40 JKAB COc1ccc(-c2nc(NC(=O)Cc3ccc(OCc4c(C)noc4C)cc3)sc2C)cc1 3421184 HDXBEEBXHLNKBU-UHFFFAOYSA-N 463.559 5.492 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(Oc3ccc(Br)cc3Br)nc2c1 3450797 PPELSKCYYHSPLV-UHFFFAOYSA-N 485.175 7.228 0 40 JKAB COc1ccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)CO[C@@H](C(C)C)C4)cc1 3771162 OZEAFPYMVCTQDG-LJQANCHMSA-N 498.674 5.339 0 40 JKAB CC(=O)Oc1ccc([C@@H]2[C@@H](CC[C@@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1 3810863 DCEGDCNFJOXKQY-ZONZVBGPSA-N 493.506 5.679 0 40 JKAB in-vitro CCCCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 4536294 RWTQCZGAMKTBRV-CBTXPLKFSA-N 470.782 9.130 0 40 JKAB CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2c[nH]c3ccccc23)N1c1ccc(N2CCCC2)cc1 5943833 KKAAYXDEEPQWPN-NDEPHWFRSA-N 484.003 6.349 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 6146274 MYIWSOTXPQPMJJ-UHFFFAOYSA-N 465.358 5.445 0 40 JKAB CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 6461857 KZAWWCXVLDZCDD-VWLOTQADSA-N 499.412 6.390 0 40 JKAB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3c(CC)cccc3CC)c2c1 6844217 UOLGGPCQGSCGKU-UHFFFAOYSA-N 473.617 6.854 0 40 JKAB O=C(Oc1ccccc1)Oc1ccc(N(C(=O)Oc2ccccc2)S(=O)(=O)c2ccccc2)cc1 8438944 FYUXFAVMWPNDSN-UHFFFAOYSA-N 489.505 5.659 0 40 JKAB Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(C(F)(F)F)cc1 8440698 DOVRGENUQFOVKB-UHFFFAOYSA-N 451.560 7.429 0 40 JKAB CC(=O)Oc1c([C@@H]2c3ccccc3Oc3c2c(=O)oc2ccccc32)c(=O)oc2ccccc12 8448926 GCIZHQANAYCLAF-NRFANRHFSA-N 452.418 5.111 0 40 JKAB COc1ccc(OC)c(-c2noc(CSc3nnc(-c4ccccc4)n3-c3ccccc3)n2)c1 8612719 KBXMGLIYPNGXFH-UHFFFAOYSA-N 471.542 5.294 0 40 JKAB Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1 8652881 RYLUARFLLMFJAD-UHFFFAOYSA-N 490.386 5.367 0 40 JKAB O=C([C@@H](Sc1nnc(-c2ccccc2Br)o1)c1ccccc1)N1CCCCC1 8704842 FMIWQZRICDRVLC-SFHVURJKSA-N 458.381 5.345 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 8765796 YJVSIFGNYUWNHB-UHFFFAOYSA-N 489.593 6.277 0 40 JKAB O=C(CCc1ccccc1)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 8772897 FKRCPAFWQIZGCB-MRXNPFEDSA-N 465.233 5.072 0 40 JKAB COc1cc(C)ccc1N(CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)c1cccs1 8801765 KLTGZEDOABHZNI-UHFFFAOYSA-N 484.577 5.551 0 40 JKAB aggregator O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1F)c1cccc(Cl)c1 8810249 ZAFMNQARKOGNRR-UHFFFAOYSA-N 496.947 6.325 0 40 JKAB O=C1N[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 8915517 YRCMRBVJGRBASF-DJPFJPOOSA-N 499.272 5.357 0 40 JKAB Nc1c(C(=O)c2ccccc2)sc2nc3c(c(-c4ccco4)c12)CCC/C3=C/c1ccccc1 8934619 AZRRMYFNVGXGQD-JZJYNLBNSA-N 462.574 7.246 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1OC 8989807 ZISXCMXWHLHYNF-HXUWFJFHSA-N 482.030 6.898 0 40 JKAB COc1ccccc1[C@]1(CCN(Cc2ccc(OC(C)C)cc2)C(C)=O)CCO[C@@H](C(C)C)C1 9033826 HKEUVLPVMBDBJT-FQLXRVMXSA-N 467.650 5.994 0 40 JKAB biogenic O=C1S/C(=C/c2ccc(OCc3ccc4c(c3)OCO4)cc2)C(=O)N1Cc1c(F)cccc1Cl 9233257 WPHVKQQYKPKEDI-FOKLQQMPSA-N 497.931 6.023 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 9233971 MFDRUGBQVKSJBW-OEAKJJBVSA-N 492.528 5.088 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n2)c(C)c1 9367439 UYVFLIYWRTUHAP-QZTJIDSGSA-N 483.659 5.346 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)CCCc2ccccc2)c(OC)c1 9414367 RPYRVBKCEUTUNC-UHFFFAOYSA-N 458.514 5.664 0 40 JKAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)sc2nc(-c3cccc(Cl)c3)nn12 9424466 UTCGSTBBRNJFQC-HMAPJEAMSA-N 499.958 5.011 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cc5ccccc5nc4Cl)[C@@H]3C2=O)cc1 9463046 ZQMYTSYIOLXNNG-VXNXHJTFSA-N 469.928 5.248 0 40 JKAB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1 9597495 AMUPDLOOTNVWPM-VWLOTQADSA-N 497.624 5.897 0 40 JKAB CC(C)(C)OC(=O)N1[C@@H](C(=O)N2CCN(c3ccccc3)CC2)CS[C@H]1c1ccc(Cl)cc1 9601590 PFGQMILFLVHJBD-GGAORHGYSA-N 488.053 5.040 0 40 JKAB O=C(CSc1nnc(NC2CCCCC2)s1)Nc1c(Cl)cccc1C(F)(F)F 9634985 VYPWLPNLFHXMCK-UHFFFAOYSA-N 450.939 5.686 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1ccncc1 9643490 BOMUMUQDJOSEKV-QFIPXVFZSA-N 476.005 5.403 0 40 JKAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccccc1F 9694899 NRBCUPSPHHEGKH-UHFFFAOYSA-N 496.391 5.198 0 40 JKAB COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccc2)c2nc3c(C)cccc3s2)cc1 10218822 XOOFPFGFDOGOOZ-UHFFFAOYSA-N 494.638 5.401 0 40 JKAB CCCCN1C(=O)[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O 12017504 QLJHOAUIKCEVSN-FHWLQOOXSA-N 453.753 5.293 0 40 JKAB O=C(Oc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4cccc5ccccc45)=NN32)cc1)c1ccccc1 12124439 OBWAIESSQOQMPR-XLJNKUFUSA-N 496.566 7.301 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccccc21)c1ccc(C2CCCCC2)cc1 12377255 VFLRZHBATBRIFX-LJAQVGFWSA-N 457.545 5.881 0 40 JKAB FC(F)Oc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 12561660 BYCNYUQRMKRZTO-HYBUGGRVSA-N 450.441 5.302 0 40 JKAB CN1C(=O)[C@H](C(c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 12749133 YJTWGHUUHVWPGJ-CLJLJLNGSA-N 494.591 5.019 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)CN=C(c3ccc(C)cc3)c3c2sc2c3CCCC2)cc1 12833992 KJBVEZBQILNYKX-UHFFFAOYSA-N 457.599 5.066 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(F)cc1Cl)CC2 12873300 MNVMFXRGRHELNA-HSZRJFAPSA-N 460.958 5.144 0 40 JKAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc2ccccc2c1 12905841 BYBWRMKTQWIRKO-MRXNPFEDSA-N 491.440 5.425 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](Cc3ccccc3)N1C(SCc1ccc(Cl)cc1)=N2 12951563 RIORFJAKQPTRME-OAQYLSRUSA-N 492.000 5.492 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\Nc3cc(C)nn3-c3cccc(C)c3)c3ccccc3C2=O)cc1 13031919 VICHHVBNDDTGGO-ONUIUJJFSA-N 478.552 5.133 0 40 JKAB O=C(NCc1ccccc1Cl)c1ccc(Cl)c(S(=O)(=O)N[C@H]2CCCc3ccccc32)c1 13042349 VVGAZXAESCIPBD-QFIPXVFZSA-N 489.424 5.279 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 13100904 CYFZGEYEJJJGTB-UHFFFAOYSA-N 493.876 6.407 0 40 JKAB COc1ccc2c(c1)CCc1cc(C(=O)NCCNc3ncc(C(F)(F)F)cc3Cl)sc1-2 13112529 ZOGIPRUIOHBIPM-UHFFFAOYSA-N 481.927 5.431 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)NCC2(N3CCOCC3)CCCCC2)cc1 13145960 QUQPUDOBPMECJB-UHFFFAOYSA-N 489.685 5.479 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 13165133 ZNMYPHVKRZNWOU-AWEZNQCLSA-N 462.855 6.017 0 40 JKAB Cc1cc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(Cc2ccccc2)C3)on1 13595644 IDLOGOWGBQTGOK-UHFFFAOYSA-N 486.622 6.132 0 40 JKAB CCc1ccc(CN(C(=O)c2sc3cc(C)ccc3c2Cl)[C@H]2CCS(=O)(=O)C2)cc1 13750129 RQBSAHZAGIABAD-SFHVURJKSA-N 462.036 5.255 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(OC)cc2)n2nc(SC)nc2N3)cc1 13805974 SQXBEUKMZYDILN-FTJBHMTQSA-N 498.608 5.886 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NC2CC2)cc1)c1oc2ccccc2c1CSCc1ccccc1 14077605 UTFUBSDLJRMAAT-UHFFFAOYSA-N 492.622 5.559 0 40 JKAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC[C@H](C)c1ccccc1 14244492 CFCKLCBZDBZMBV-DLBZAZTESA-N 463.628 5.193 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1 14269723 UNWCFQGXPYDUFH-UHFFFAOYSA-N 462.394 5.016 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(OCc2ccccc2)cc1 14274142 ZRXOKHNNYVLECQ-UHFFFAOYSA-N 495.629 6.669 0 40 JKAB CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 14274949 VSQJYLYJWUTGBT-MRZGDXHCSA-N 489.424 6.999 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)ccc3O)nc2c1 14275161 LUUBLEQHHVEKQX-BJMVGYQFSA-N 477.973 5.997 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1 14277829 QGZXFPXXMGRYMG-ONNFQVAWSA-N 497.776 6.880 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1 14279167 UCHZXYOXPWONAQ-UHFFFAOYSA-N 496.010 6.222 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1nc(-c2cccnc2)nc2ccccc12 15346203 OVWZPHJXPQPQFA-UHFFFAOYSA-N 471.870 5.439 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1cc(C(F)(F)F)ccc1Cl 15527861 HIUGXVVAFHAAKR-VMPITWQZSA-N 465.686 5.776 0 40 JKAB CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)cc(Br)c1O 15945208 BMWJIDAHKGSXQH-CWTRNNRKSA-N 479.440 5.620 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CNCc3ccccc3)sc3c2CC[C@@H](C(C)(C)C)C3)c1 15946746 PTLGLQOMWUHUOW-OAQYLSRUSA-N 489.685 6.188 0 40 JKAB CCOC(=O)c1c(NC(=O)CN(C)C2CCCCC2)sc(Br)c1-c1ccccc1 15980418 DWXWCWPPENKTGO-UHFFFAOYSA-N 479.440 5.557 0 40 JKAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccccc1I 16011338 BCANEAVEZFGIGG-UHFFFAOYSA-N 481.721 5.045 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)ccc12 16042254 SIHHJWBOWAQHNU-HSZRJFAPSA-N 490.556 5.268 0 40 JKAB biogenic COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccccc1N1CCCC1 16194452 LJQWPVQIIGLFGY-CMDGGOBGSA-N 480.200 5.472 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1C 16282713 CJGHKNIXPGYSSV-UHFFFAOYSA-N 483.618 6.560 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2OCc2ccccc2)N1c1cccc(C)c1 16349524 AMVHVWWBQZTKBZ-SSEXGKCCSA-N 461.565 6.502 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1ccc(-c2ccc(Cl)cc2)o1 16429507 GSICPKJMQQDGMM-UHFFFAOYSA-N 469.733 5.732 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C)cc2)N=C(Nc2nc3ccccc3o2)N1 16776778 UEGAAUZDCZZMRV-DEOSSOPVSA-N 451.530 5.470 0 40 JKAB O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccc(Cl)cc2)CC1 18209585 CLZZULKMQBEYLS-UHFFFAOYSA-N 496.942 5.240 0 40 JKAB Nc1c(C(=O)c2ccccc2)sc2nc3c(c(-c4ccccc4)c12)CC/C3=C\c1ccccc1 19205284 DHTJTTCNTCZTED-RELWKKBWSA-N 458.586 7.263 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)[n+]2c(sc(-c3ccccc3)c2O)N1C 20568903 SQVSFJIAAKLBIC-QHCPKHFHSA-O 454.575 5.360 0 40 JKAB Cc1ccc(C)c(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)c1 20616551 VROJDPNJWAGJJW-GFMRDNFCSA-N 454.349 5.753 0 40 JKAB O=C(c1cccs1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 21796485 LNSVQSUTYRZOBJ-UHFFFAOYSA-N 483.572 5.251 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(F)cc2)cc1 22277157 QYJJRKGZTIGXCX-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB C[C@H](NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 22535746 AFOHDTFYLUXKLZ-INIZCTEOSA-N 495.403 5.201 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)cc1 22574709 ZWNVUKJIILQKFU-MRXNPFEDSA-N 464.949 6.688 0 40 JKAB C[C@@H](NC(=S)Nc1cccc(F)c1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182433 GLFYGBMFPPBWIT-UZUQRXQVSA-N 472.630 5.265 0 40 JKAB CCC(=O)Nc1s/c(=N\c2ccc(OC)cc2)n(-c2ccc(OC)cc2)c1-c1ccccc1 27015977 UTBGQNRGYLATDI-RQZHXJHFSA-N 459.571 5.804 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccc(Cl)cc3)nc2C(=O)Nc2ccc(F)cc2)cc1 28292396 OAKOCGALTKHQGD-UHFFFAOYSA-N 496.032 7.273 0 40 JKAB C[C@@H](NC(=O)COc1nc(CN2CCCCC2)nc2scc(-c3cccs3)c12)c1ccco1 28616776 KPCRDEWRZRWIDE-MRXNPFEDSA-N 482.631 5.255 0 40 JKAB Cc1cc2oc(C(=O)Nc3nc(-c4ccc(Br)s4)ns3)cc(=O)c2cc1Cl 32593927 RBMZDVDFYHFKMX-UHFFFAOYSA-N 482.768 5.350 0 40 JKAB COc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)c5cccc(C)c5)cc4)cn3)n2)cc1 32974718 RJGNEELDUZGUQA-UHFFFAOYSA-N 465.513 5.218 0 40 JKAB COc1ccc(C(=O)N[C@@H](C(=O)Nc2nc(-c3c(C)[nH]c4ccccc34)cs2)C(C)C)cc1 32986007 PENHDNABXSSARQ-JOCHJYFZSA-N 462.575 5.002 0 40 JKAB Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)c(=O)c2cc(F)c(N3CCCCC3)cc21 33255929 WJJWFULZXOFPHC-UHFFFAOYSA-N 483.341 5.147 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)c3ccccc3SC[C@@H]3CCCN4CCCC[C@@H]34)c2c1 33435702 GJAYETZNERUDBM-LVXARBLLSA-N 477.674 5.506 0 40 JKAB COc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1NC(=O)c1ccccc1 33561008 XKOWHZSQYBUSSJ-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3)nc2c1 33701298 LNTSYQBNUBEIHE-UHFFFAOYSA-N 495.604 7.115 0 40 JKAB CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)CC(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)=C(C)N1 34880738 XJGLMAJTUKSGHO-PRSOFSBOSA-N 473.698 6.536 0 40 JKAB Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@H]4CC[C@H]5C[C@H](N=[N+]=[N-])CC[C@]5(C)[C@H]4CC[C@]23C)cc1 36367796 UDEIYWGLDYMJJT-NQSLVJMDSA-N 471.667 6.791 0 40 JKAB biogenic COc1ccc(-c2noc3nc(C)cc(C(=O)Nc4c(C)nn(Cc5ccc(F)cc5)c4C)c23)cc1 36619044 BNMYGSKKRCSNDL-UHFFFAOYSA-N 485.519 5.460 0 40 JKAB CCOc1ccc(-c2nc(CSc3nccn4nc(-c5ccccc5C)cc34)c(C)o2)cc1 38651811 BIRLMJJLQCBLHB-UHFFFAOYSA-N 456.571 6.359 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 38755408 IPFOIODCSXYZOW-UHFFFAOYSA-N 452.601 5.016 0 40 JKAB O=C1N/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)N1c1cccc(Cl)c1 39556263 PXDLBOPNNAGYQT-CVKSISIWSA-N 477.951 6.594 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)C1CCN(C(=O)c2ccco2)CC1 39982774 KOGBVJCCHQDXDX-UHFFFAOYSA-N 450.347 5.201 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1)Nc1ccccc1 44087648 DPBCRVOVKKVNMA-UHFFFAOYSA-N 498.833 6.686 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NCc1ccc(-c2ccc(Br)cc2)o1 57317043 SQMRTQXUMYAAIY-UHFFFAOYSA-N 455.135 5.955 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N(Cc2ccco2)CC(F)(F)F)cc1 58139546 KDSAURXMPYUXRB-UHFFFAOYSA-N 456.464 5.960 0 40 JKAB COc1ccc(CCC2CCN(Cn3ccc(=O)c4cccc(Br)c43)CC2)cc1 58305224 DTMVEWBLOZACSK-UHFFFAOYSA-N 455.396 5.075 0 40 JKAB Cc1cc(C)cc(NC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5C)no4)c(C)c3c2=O)c1 64439189 WOVJXGCESGUURC-UHFFFAOYSA-N 485.569 5.047 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)ccc1C 67217045 VNIKCLWREFNKPX-UHFFFAOYSA-N 465.600 5.112 0 40 JKAB Fc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@@H](c3cccc4nccnc34)C2)cc1 72314575 CWGCZQIVBHUNFR-XMMPIXPASA-N 455.562 5.037 0 40 JKAB Cc1ccccc1Nc1nc(N)nc(CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)n1 89690632 AKMIOGUYOKFVRV-UHFFFAOYSA-N 466.570 6.120 0 40 JKAB CSC1=NC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)N=C1c1ccc(C)c(C)c1 96399253 YJRPANXMNSASDB-UHFFFAOYSA-N 474.552 5.911 0 40 JKAB COc1ccc([C@@H]2c3c(ncn(CCCn4ccnc4)c3=N)Oc3ccc4ccccc4c32)cc1 101127728 JVHGNSYJBUTXMS-DEOSSOPVSA-N 463.541 5.097 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1ccccc1Cl 102656494 CAIWQXLXXVXLQY-CLYVBNDRSA-N 460.936 7.049 0 40 JKAB CCCCN1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 102864359 QLJHOAUIKCEVSN-CEXWTWQISA-N 453.753 5.293 0 40 JKAB COC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O 106742229 FVGCWQLPELTLSP-QRVIBDJDSA-N 456.523 5.052 0 40 JKAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(OC)(OC)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C 118925633 TYQHGEKPIMDGRE-NBKZRHEHSA-N 492.697 5.765 0 40 JKAB CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@]23C)[C@@]2(C)CC[C@H](C(C)=O)C[C@H]12 118930849 ALCYIRMOMQRMQP-VZRQDMCOSA-N 486.781 8.245 0 40 JKAB O=c1/c(=C/C=C/c2ccccc2)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 167089567 XFHUHEYRDFXLGM-XXRDQIAYSA-N 452.604 5.045 0 40 JKAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 216231140 NKGSFIDWNORYET-NAKRPHOHSA-N 456.611 5.311 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(C)(=O)=O)cc1C 216271242 GYJKEJGEEPYOIQ-UHFFFAOYSA-N 492.641 5.237 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 222490856 PAGRYWCRTCDZAG-IDISGSTGSA-N 460.618 5.503 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1 222547530 XZUSWVLLPPEKOZ-RLWLMLJZSA-N 452.639 5.473 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 223026783 BLIPQXKBLVEBQL-HUUCEWRRSA-N 471.812 5.358 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 223085944 LHHGDVQDSRNMGA-SANMLTNESA-N 460.643 5.253 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223129877 RDVSLMYYYWKADG-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CC(C)CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223148739 LZAHJCVMHVCFCB-MHZLTWQESA-N 493.047 5.521 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1Cl 223248241 AOYCEOXYXILMQP-DLBZAZTESA-N 479.846 5.367 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1Cl 223285761 VYOMTHZBVMJZRF-IBGZPJMESA-N 473.853 5.433 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)oc1ccccc12 223478991 KZHRHKIGOJLUKA-UHFFFAOYSA-N 490.968 6.073 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 223658116 FGCHBTIDKZRKII-AMGIVPHBSA-N 460.593 5.313 0 40 JKAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223703162 GOYXNQSAXOCNSO-LEWJYISDSA-N 476.385 5.184 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 223723173 BUBOHDAGNTWUSX-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223807121 VDOKURYVYZDOBX-DEOSSOPVSA-N 473.057 5.740 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 223814939 IXIUOPODDAHWQQ-KRWDZBQOSA-N 479.473 5.952 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223899038 GEBOAQTYMWXVAS-NRFANRHFSA-N 487.830 6.052 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 223909311 LBUIHZWYWGPUKJ-INIZCTEOSA-N 459.373 5.079 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1c(F)cccc1Cl 223924202 PHRPPYPLRCJEOL-CYBMUJFWSA-N 491.843 5.573 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1 223966683 AQPCVBYQYOMTGF-CLJLJLNGSA-N 467.598 5.316 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)ccc1Cl 224042236 SNAWQVBAPYDTJO-INIZCTEOSA-N 451.394 5.013 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccccc1C(C)C 224236686 PQPAKXRMIBLVBB-FMIVXFBMSA-N 484.640 5.869 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1ccc2ccccc2c1 224313168 MOWPELZJEXUOFY-UHFFFAOYSA-N 452.337 6.987 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1cccc(Cl)c1 224488913 VEDPWVRHPIPRIP-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC2CCCC2)cc1 224518827 UQZQPLAKBVOSJI-XMMPIXPASA-N 491.459 5.801 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3OC)o2)cc1 224589270 QQJULUIZTAHHSQ-JWQCQUIFSA-N 485.565 5.314 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(Oc2ccccc2)cc1 224629125 OUGSVUGEZNZFGC-VSGBNLITSA-N 489.604 6.237 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccccc1Cl 224669085 NUYITOIRJFPZJW-UHFFFAOYSA-N 456.951 5.424 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3C)S(C)(=O)=O)cc2)c1 224776621 IOZGXIMTWXREIN-UHFFFAOYSA-N 472.994 5.013 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 224807887 VTYNQGMJNZWROO-FQEVSTJZSA-N 457.014 5.365 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)c(Cl)c1 224897909 SEUFILHXDSYUGJ-UHFFFAOYSA-N 492.428 5.164 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccccc1-c1ccccc1 224903642 ZNJITYOIKBGYLB-UHFFFAOYSA-N 484.621 5.790 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224942568 HASNGTZYEPHIJY-UHFFFAOYSA-N 488.168 7.330 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCC3)c2C)cc1Cl 224955900 AKTJIMXRMBNHSF-LOSJGSFVSA-N 481.065 6.454 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccccc3)o2)N1CCCNc1ccccc1 225054715 VELKENCGRJKXFN-UIOOFZCWSA-N 454.599 5.816 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)c(Br)c1 225118594 UQGPADIRCVCIAV-OALUTQOASA-N 489.454 5.031 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)o1 225120404 BXOCYHPHYAOYKU-LEWJYISDSA-N 454.983 5.408 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225143997 SEUYJUAJMWRYFC-FQEVSTJZSA-N 471.041 5.708 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225180713 HKSLHKZTIKZMOF-SANMLTNESA-N 499.095 6.273 0 40 JKAB CSc1ccc([C@H](CC(=O)O)NC(=S)Nc2cccnc2Sc2ccc(Cl)cc2)cc1 225222968 PXIAKWOGXVBEIV-IBGZPJMESA-N 490.075 6.111 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1C 225266591 XDCHJILDGLYLQW-UIOOFZCWSA-N 491.661 5.151 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 225300562 JWOSLUCLKAFSJT-ZWKOTPCHSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 225300593 JWOSLUCLKAFSJT-MSOLQXFVSA-N 465.421 5.321 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 225306754 RCQMQEOJFBPAPF-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(OC)cc1 225336437 UYYLJDIEMYERQZ-NDEPHWFRSA-N 472.629 5.103 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccc(C)cc1 225370678 QVDHQOWIFWFLRA-HHHXNRCGSA-N 464.650 5.453 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1Cl 225371813 UPLXKVWUJHMIAF-QHCPKHFHSA-N 457.014 5.018 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 225553266 GXYAPUYDEXXIKN-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccccc1 225620712 QLSRUHHDLYWOGW-XMMPIXPASA-N 467.034 5.208 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 225687843 HLBHJMJCTGYUJU-HOYKHHGWSA-N 493.475 6.218 0 40 JKAB CC[C@H](NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(S(C)(=O)=O)cc1 225723674 POGIQJPPGZKHOO-INIZCTEOSA-N 450.935 5.200 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 225739123 UVDABASXNVGDGT-JPYJTQIMSA-N 479.448 5.711 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cccc(Cl)c3Cl)ccc2n1Cc1ccccc1Cl 225801398 PTWNDJOTBPLYIF-UHFFFAOYSA-N 499.828 5.872 0 40 JKAB O=C(NCCCNc1ccnc2cc(Cl)ccc12)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1 225905110 BPQFDDWOHNRUGN-IBGZPJMESA-N 471.432 5.372 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)cc1OC 225936516 WDMXSKXDIIDXTA-UHFFFAOYSA-N 471.984 6.525 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1 253500462 PGUFOLGINAZJMZ-NOZRDPDXSA-N 478.641 5.181 0 40 JKAB C[C@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(F)cc3Cl)ccc2O1 257263355 LPMNZQYOBLMHBQ-SANMLTNESA-N 485.914 5.282 0 40 JKAB COc1cccc(-c2cc(-c3ccc(F)cc3OCC(=O)O)nn2CCc2ccccc2)c1OC 257316866 VHISKTHOXZAANB-UHFFFAOYSA-N 476.504 5.080 0 40 JKAB Cc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 260717873 PYCPYKSWENUWJT-SFHVURJKSA-N 472.102 5.863 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3c(Cl)cccc3Cl)ccc2C)c1 408579639 IXKIBGRRBFBTCZ-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB O=C(O)/C(=C/c1cccc(OCc2cccc3ccccc23)c1)Sc1nc2ccccc2[nH]1 408632312 DDSBDAZNQMUORC-XYGWBWBKSA-N 452.535 6.513 0 40 JKAB Cc1ccc(-c2ccc(/C=C(\Sc3nc4ccccc4[nH]3)C(=O)O)o2)c(Br)c1 408632645 GHEZBBYYTFGCRL-ODLFYWEKSA-N 455.333 6.112 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1Cl 408667230 PSQAMPHCIQIIAZ-VWQFJMCTSA-N 486.008 6.062 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)c(C)c1 408674920 MLQDCKFTDISRIW-UHFFFAOYSA-N 452.576 5.047 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCC(Cc3ccccc3)CC2)cc1 408677747 REISYYCUDKTZIE-UHFFFAOYSA-N 466.581 5.669 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2c(C)cccc2C)nc1-c1ccc(Br)cc1 408699093 UNYGCRLVNFRBQB-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 408703868 USZUYPRMMIEMNA-UHFFFAOYSA-N 481.426 5.793 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1)c1ccc(Cl)cc1 408751118 WSHDYTPNYVMUBJ-UHFFFAOYSA-N 479.841 7.801 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2cc3c(cc2Cl)OCO3)C1=O 408813837 RHBGZJMUDLUALZ-HPABIRLYSA-N 455.987 6.123 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408923182 UDWPFUMPOQDWAE-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(Cl)cc3)cc2)cc1 408923321 BPGJTFNSAKISOD-UHFFFAOYSA-N 477.007 5.270 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O 409012079 IYRXRVCXUYCHOQ-BRABVMKYSA-N 495.984 6.060 0 40 JKAB O=C(Nc1cccc(Br)c1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409062980 DVZMCPABKRJAND-UHFFFAOYSA-N 463.375 5.607 0 40 JKAB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409076944 CNCNLOBJVLZRNH-NDENLUEZSA-N 474.985 5.457 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc(Cl)c1OCc1cccc(F)c1 409109524 GQMRTODQLRXJAA-QRVIBDJDSA-N 479.979 7.000 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1ccccc1Cl 409109781 LHGUAMTWYNFKAE-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB CCOc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCc1cccc(F)c1 409121595 YSXBSFDVYRCFEZ-UHFFFAOYSA-N 458.371 6.795 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 409180454 SZYHGIUJENXIKM-INIZCTEOSA-N 494.560 5.934 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(CNc2ccccc2)cc1 409183532 VFLRQRIECZGKNN-HHHXNRCGSA-N 455.941 6.733 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)C2=O)c1 409242450 VCNQQJQTAGZNIA-FSJBWODESA-N 467.352 5.974 0 40 JKAB Cn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cc2cc(Br)ccc2o1 409347117 MJGIURABVMZGGH-UHFFFAOYSA-N 493.386 5.875 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409348299 ORBQFKHIOKDXPU-CQSZACIVSA-N 492.432 5.135 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccccc3Cl)cc2Br)cc1 409377353 GVAZYSAFQKPAGV-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB CCCCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 409389069 GEBLGODEOYUZNG-QGZVFWFLSA-N 469.434 5.375 0 40 JKAB CN1CCCCCN(C(=O)c2ccccc2Cl)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643560837 CVTBFZHITAFTQI-HSZRJFAPSA-N 491.031 5.728 0 40 JKAB COc1cc(CNC(=O)c2ccc3c(c2)CN(C(C)C)CCCCCCCN3C(C)=O)cc(OC)c1 643579416 XPDJRPATLSJJTK-UHFFFAOYSA-N 495.664 5.161 0 40 JKAB O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)Cc1cccc(c1)CNCCCCCO2 643584204 XKAADCFGBRCXPH-UHFFFAOYSA-N 463.021 5.556 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCC[C@H](Cc4ccnc5ccccc45)CC3)c2C)cc1 643586891 IIIAVCJYSWUFFL-QHCPKHFHSA-N 464.609 6.704 0 40 JKAB O=c1c2cc(F)c(F)cc2nc(SCc2nc(-c3ccc(Br)cc3)no2)n1C1CC1 2087188634 NMGNPXZXYYUHJI-UHFFFAOYSA-N 491.317 5.114 0 40 JKAB O=C(NC1CCCCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 647518 HIEBMQJVJXTMGP-NVXWUHKLSA-N 471.321 5.368 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3C)n2-c2ccccc2)c1 649301 SHFUHWPDNGJGLB-UHFFFAOYSA-N 472.570 5.088 0 40 JKAB Nc1c(C(=O)Nc2ccc3ccccc3c2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 688544 ZJSONEAANSVTDP-UHFFFAOYSA-N 469.513 7.031 0 40 JKAB O=C(/C=C/c1ccco1)Nc1ccc2oc(-c3ccc(I)cc3)nc2c1 843698 YCSSCSSLIZUNCB-CSKARUKUSA-N 456.239 5.344 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 886741 LJLIDFWVTVAXAC-UHFFFAOYSA-N 487.629 5.626 0 40 JKAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N(Cc1ccccc1)c1ccccc1 902006 XTOSBNGDSKKMRW-UHFFFAOYSA-N 469.488 6.081 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1 923895 WDNVTLQJQPMCKK-UHFFFAOYSA-N 497.016 5.144 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C)C3 1281215 DOSDKOSKPAVQAS-INIZCTEOSA-N 491.638 5.311 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 1331799 YRODCTMDKPHKCJ-MUUNZHRXSA-N 484.621 5.386 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccn2C)cc1 1341488 ZIZUKXIBBWOZLU-SANMLTNESA-N 477.630 5.055 0 40 JKAB C[C@@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1 1381864 MFBVJYRUUQAENQ-OAHLLOKOSA-N 458.867 5.941 0 40 JKAB COc1ccc(Nc2ccn(-c3nc(-c4ccccc4)sc3-c3ccccc3)c(=O)n2)cc1 1738770 GKOOWHFPVWRYMP-UHFFFAOYSA-N 452.539 5.775 0 40 JKAB Cc1ccc(SC2=C(N(C)c3ccccc3)C(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1 1810725 JCKRRBSXKBAEKM-UHFFFAOYSA-N 469.393 6.315 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)NC[C@H](C)NC(=O)c3sc4cc(C)ccc4c3Cl)sc2c1 2086492 JVPBKPNSKFADMA-ZDUSSCGKSA-N 491.465 6.588 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@H](C)C2 2093104 HLCXSQFKJJJDDE-RYUDHWBXSA-N 456.391 5.762 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 2206640 COYNFYTXKBOCMA-DEOSSOPVSA-N 498.560 5.950 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2c(C)cc(C)cc2C)cc1 2222262 HPHKCUFTUBJZEJ-UHFFFAOYSA-N 458.558 5.093 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)c(OC)c1 2241983 RSWLNQBCBOOJSZ-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB CN(C(=O)CSc1nc(-c2ccccc2)nc2sc3c(c12)CC(C)(C)OC3)c1ccccc1 2344930 DKCHHRSPQXEHOI-UHFFFAOYSA-N 475.639 5.965 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(C)cc3)nc3c2COC(C)(C)C3)cc1 2351879 LMFUFYRCGGTBDS-QGZVFWFLSA-N 463.603 5.431 0 40 JKAB Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)sc21 2407484 GAYRCSBIICMKHQ-UHFFFAOYSA-N 450.995 5.320 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1 2449435 PIUBBXZADRVVMH-UHFFFAOYSA-N 472.614 6.016 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2Cc2ccco2)c1 2454364 RIFQYMCCQKGYPV-UHFFFAOYSA-N 454.555 5.779 0 40 JKAB C[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4ccccc4Cl)n(-c4ccccc4)c(=O)c23)C1 2614268 AIPGJHBLBQLIAV-OAHLLOKOSA-N 496.057 5.956 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3csc(-c4ccccc4)n3)c2)cc1 2647335 JZXDLTYDWQIYKS-UHFFFAOYSA-N 478.595 5.301 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3cccc(Cl)c3)n2)cc1OC 2733556 DCKFZZWTJOJTOM-UHFFFAOYSA-N 450.922 5.894 0 40 JKAB Cc1c(C(=O)OC(C)C)sc(NC(=O)C2c3ccccc3Oc3ccccc32)c1C(=O)OC(C)C 2767179 FWSYQRVRUUSFMA-UHFFFAOYSA-N 493.581 6.063 0 40 JKAB aggregator CC[C@@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)Nc1cc(OC)ccc1OC 2969581 IDSLINVKTYHHTD-HSZRJFAPSA-N 499.596 5.471 0 40 JKAB O=C(Nc1cc(C(F)(F)F)cc(NC(=O)c2ccccc2Cl)c1Cl)c1ccccc1Cl 3198518 IILIUYUTVMYIES-UHFFFAOYSA-N 487.692 7.170 0 40 JKAB O=C1OC(c2cccc(OC(F)F)c2)=N/C1=C\c1cn(-c2ccccc2)nc1-c1cccs1 3204782 LORDRIXQZPWASG-UYRXBGFRSA-N 463.465 5.547 0 40 JKAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 3226621 ZQJRZOIVZRZFHZ-FQEVSTJZSA-N 484.577 5.871 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC[C@@H](O)CN(C)Cc3ccccc3)cc12 3253320 XBSCYUWQHSORRO-QFIPXVFZSA-N 459.542 5.148 0 40 JKAB CCCCc1ccc(-n2c(N)c(C(=O)Nc3ccc(OCC)cc3)c3nc4ccccc4nc32)cc1 3259702 NBYGFKLNNDVEOH-UHFFFAOYSA-N 479.584 6.150 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(SCC(=O)Nc3cccc(C)c3C)s2)c1C 3271872 UYIBETLOTSLLMZ-UHFFFAOYSA-N 472.661 5.233 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(F)cc4Cl)cc3)nc2c1 5949860 JVRUXALVLSIRDD-AWEZNQCLSA-N 481.980 6.928 0 40 JKAB Cc1ccc(-n2c(CNc3cccc(Cl)c3)nnc2S[C@H](C)C(=O)Nc2ccccc2)cc1 6280289 TUBOXMXTNYYQCV-GOSISDBHSA-N 478.021 5.961 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2C[C@@H]2CCCO2)cc1 6297010 AOFIEIBFVZCVTE-VWLOTQADSA-N 485.609 5.775 0 40 JKAB CCCCCCOc1ccc(-c2ccc(-c3noc(-c4ccc(OCCCC)cc4)n3)cc2)cc1 6472074 DMIOHGFWLDLNOP-UHFFFAOYSA-N 470.613 8.209 0 40 JKAB Cc1ccc(C2=NN(C(=O)c3sc4nc(C)cc(C)c4c3N)[C@H](c3ccc(C)cc3)C2)cc1 8450712 YGBMUANARSNLLD-QFIPXVFZSA-N 454.599 6.104 0 40 JKAB COc1ccc2c(c1)CCc1c(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)noc1-2 8592938 GVVGPXIOCHKPFL-UHFFFAOYSA-N 469.328 5.253 0 40 JKAB CC1(C)SC(=S)N(NC(=O)Nc2cccc3ccccc23)[C@@H]1N(O)C(=O)Nc1ccccc1 8683461 MPSKQXBLURAEMY-LJQANCHMSA-N 481.603 5.238 0 40 JKAB CC1(C)SC(=S)N(NC(=O)Nc2ccccc2)[C@H]1N(O)C(=O)Nc1cccc2ccccc12 8684811 JTVBTKHTAQNDIB-IBGZPJMESA-N 481.603 5.238 0 40 JKAB Brc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 8717724 CGHKKQLRHSOHMO-RUZDIDTESA-N 488.429 5.985 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CN3CCC[C@H]3c3ccc(OC)cc3OC)cs2)cc1 8723527 PSACZYADCLHUJZ-DEOSSOPVSA-N 465.619 5.744 0 40 JKAB O=C(C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)=NC1=O)Nc1ccccc1F 8745515 NKOJQIOKEDFSLU-TZIWHRDSSA-N 496.951 5.250 0 40 JKAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1 8757186 MOBXLEIQGLQUPX-UHFFFAOYSA-N 453.541 5.068 0 40 JKAB COc1cc(C(=O)NCCCc2cn(Cc3ccccc3)c3ccccc23)cc(OC)c1OC 8757919 NOAKNDGICULIFB-UHFFFAOYSA-N 458.558 5.078 0 40 JKAB COc1cc(OC)cc(-c2nnc(SCc3csc(N(C(C)=O)c4ccc(C)c(C)c4)n3)o2)c1 8877924 QRXCORMNBZFJFD-UHFFFAOYSA-N 496.614 5.804 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc(-c3ccccc3)c2C)cc1 8983472 DAUYPHUCOBTWIU-UHFFFAOYSA-N 463.990 6.241 0 40 JKAB Cc1cccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)CC2)c1 9063057 LBMKNNBJZNRGSP-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1 9063978 MHQHSTWYTNTLAV-UHFFFAOYSA-N 458.587 5.700 0 40 JKAB COc1ccc(-c2nc3c(c(SCc4ccccc4Cl)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116477 YEPOHTHIQVDBHP-UHFFFAOYSA-N 492.000 5.990 0 40 JKAB O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCC(c2nc3ccccc3[nH]2)CC1 9156664 YLLVVJLADZZLJJ-UHFFFAOYSA-N 450.517 5.937 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)c(Cl)c2)cc1OC 9159689 IQCWCJRRMCDPEN-HYBUGGRVSA-N 455.341 6.253 0 40 JKAB C[C@H](NC(=O)Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)c1ccccc1 9192560 UEZLRYOEWBIZHC-LBPRGKRZSA-N 453.258 5.026 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)[nH]2)cc1Br 9199570 JYYLPSUNONVGDW-UHFFFAOYSA-N 459.413 5.571 0 40 JKAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3c(C(=O)c4ccc(Cl)cc4)oc4ccccc34)n2)cc1 9205932 VUEZGIXBRWTZOE-UHFFFAOYSA-N 483.911 5.424 0 40 JKAB CCN(CC)CCCNc1nc(SC)nc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3 9210443 WVGKYTTWDMGDPK-UHFFFAOYSA-N 487.739 6.080 0 40 JKAB CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238124 RUQAQYPLCUJWBY-FGZHOGPDSA-N 476.005 5.559 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)c(C)c1 9238238 DACUNJRZKKPBST-XZOQPEGZSA-N 455.587 5.268 0 40 JKAB CCc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccncc2)cc1 9296242 RQPXMTYHYAUNHP-UHFFFAOYSA-N 451.393 5.947 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2ccccc2)cc1 9309111 LQVVHNRCPGVSDT-UHFFFAOYSA-N 499.423 6.371 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 9309226 UADVAXMGXBRTIV-UHFFFAOYSA-N 492.604 6.244 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)C2=O)c1 9311604 GBZJMQNQIZAMNE-RGVLZGJSSA-N 487.364 6.237 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccccc3Cl)sc3ccccc3c2=O)cc1OC 9328003 QAIFYXYVCPNIAU-UHFFFAOYSA-N 451.931 5.851 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2c(C)cc(C)cc2Cl)cc1 9347689 XUCBHWVGAVGEOD-UHFFFAOYSA-N 462.977 6.202 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12)c1ccccc1C(F)(F)F 9518521 TTYAOKOPGJYZKQ-UHFFFAOYSA-N 482.414 5.727 0 40 JKAB Cc1ccc(-c2nn3c(C(=S)Nc4ccccc4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1 9542333 AEJSJAYRQMLXTF-UHFFFAOYSA-N 497.067 7.556 0 40 JKAB O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1cc(Br)ccc1Cl 9569372 XQYMILDREXSPGK-UHFFFAOYSA-N 459.727 5.541 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(C(=O)OCC)C2 9639163 YNJJFVYWMGINSX-UHFFFAOYSA-N 478.570 5.359 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=O)c4ccc(COc5ccccc5)cc4)ccc3O)oc2c1 9679314 RMLPDRYNIZGMMX-UHFFFAOYSA-N 450.494 6.340 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1oc2ccccc2c1COc1ccccc1 9725804 BUAOKAHYQIGQGF-UHFFFAOYSA-N 476.554 5.049 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(F)cc2)c1C 9789018 IPSIPAQQNXNZJB-QGZVFWFLSA-N 483.613 5.076 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1cnc2ccccc2c1Nc1ccc2c(c1)OCCO2 9847389 YCUDKFBTOFKDFR-UHFFFAOYSA-N 452.919 5.236 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nnc(Cc2ccccc2)s1 9866947 PYEWNIFCXOLNSL-NRFANRHFSA-N 476.989 5.282 0 40 JKAB Brc1cc2c(cc1CSc1nnc(-c3cccnc3)n1Cc1ccccc1)OCO2 9867268 DCNIRSSEIXXJQW-UHFFFAOYSA-N 481.375 5.172 0 40 JKAB Cc1cccc(C(=O)n2nc(NCc3ccc(Cl)cc3)nc2NCc2ccc(Cl)cc2)c1 9948558 VYUZRZANISVDBT-UHFFFAOYSA-N 466.372 5.806 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1 9963877 WZYGYJOXSSYQAZ-PXLXIMEGSA-N 475.545 5.412 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1 10318118 SDKSPSRZEVIJQD-HNNXBMFYSA-N 493.976 5.139 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1ccccc1SCc1ccccc1 10338968 ARZCIEDEBNHMFR-UHFFFAOYSA-N 457.982 7.116 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1cccc(Cl)c1 10434417 NWLHCQSIFZIPBM-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 11617172 FREDZNUFLWDEBD-MUUNZHRXSA-N 490.994 7.315 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2-c2ccc(OC(F)(F)F)cc2)SCC3)cc1 12140609 BDMMLUONQIXGNH-UHFFFAOYSA-N 450.507 5.380 0 40 JKAB O=C(Nc1nnc(SC/C=C/c2ccccc2)s1)C1=C(c2ccccc2)SCCO1 12321242 ZTTIHIATNADRDT-JXMROGBWSA-N 453.614 5.414 0 40 JKAB O=C(C1=C(c2cc(Cl)cc3c2OCOC3)O1)c1cc(Cl)ccc1OCc1ccccc1 12376545 ZXZMMSINDPSCEQ-UHFFFAOYSA-N 455.293 6.021 0 40 JKAB O=C(CSc1nncn1-c1cccc(Cl)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12553137 SFTMCYAZSMSTCI-OAHLLOKOSA-N 470.023 5.029 0 40 JKAB Cc1nc2ccccc2c(C)c1CC(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 12598640 XMVNSIAMQLXYIN-UHFFFAOYSA-N 454.551 5.767 0 40 JKAB O=C(COc1ncnc2ccccc12)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 12599809 IAAFXUJFNISKQC-MHZLTWQESA-N 458.521 5.540 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)Nc1cccc(Oc2ccccc2)c1 12630748 NJPLKAINRYZUKH-OAQYLSRUSA-N 492.626 5.709 0 40 JKAB COc1ccccc1[C@@]1(CCN(Cc2ccccc2F)C(=O)c2ccco2)CCO[C@@H](C(C)C)C1 12662104 NRDWLAYVYLYNCG-PXJZQJOASA-N 479.592 6.233 0 40 JKAB biogenic C[C@@H](Sc1nnc(COc2ccccc2Cl)o1)C(=O)Nc1ccccc1-c1ccccc1 12676051 OIVKIGPZAVNJQC-MRXNPFEDSA-N 465.962 6.088 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCc2csc(C)n2)cc1OC 12929339 RRRQPJWIFHFOBT-ZRDIBKRKSA-N 461.543 5.078 0 40 JKAB CC(=O)N(c1nc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)cs1)c1ccc(C)cc1C 12975745 FAKJTLGJDFFGDG-HXUWFJFHSA-N 476.671 6.434 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H](c3ccc(F)cc3)Nc3ncnn32)cc1 13097423 AZYAKIGXHXJERC-LOSJGSFVSA-N 466.520 5.425 0 40 JKAB C[C@H](Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)C(=O)N1CCc2ccccc21 13134986 JDHQAMPBVFCPJA-INIZCTEOSA-N 473.623 5.006 0 40 JKAB CCCn1c(SCC(=O)c2cc(C)n(CCc3ccc(F)cc3)c2C)nnc1-c1ccncc1 13164286 QZHRSCIALLPUMI-UHFFFAOYSA-N 477.609 5.525 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N(C(=O)Cc1cccs1)c1ccccc1F 13497709 OBYOSISANJQAIF-XMMPIXPASA-N 470.997 5.916 0 40 JKAB CC(=O)c1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13497715 COFZUCGFZMNVMR-AREMUKBSSA-N 495.044 5.980 0 40 JKAB Cc1ccc2cc(CN(C3CCCCC3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 13498588 IJZCBRSUWBBLHE-NDEPHWFRSA-N 498.675 5.598 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4 13502573 ILCZAHVKILCKBQ-CQSZACIVSA-N 475.643 5.165 0 40 JKAB CCC[C@@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584557 YAUWPIIEUFYKJI-CQSZACIVSA-N 495.464 5.407 0 40 JKAB CN(c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)S(=O)(=O)c1ccccc1 13584757 IJCMHYYHXUTOOT-UHFFFAOYSA-N 488.565 5.322 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712326 AXDPEXAAKCCUJQ-INIZCTEOSA-N 469.312 5.196 0 40 JKAB CC(C)C(NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)C(C)C 14155021 YGHBQULSTIWCJF-UHFFFAOYSA-N 480.630 5.471 0 40 JKAB CS(=O)(=O)c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccco3)n2)cc1 14227104 OIPJYZHZJXNROX-GOSISDBHSA-N 455.586 5.224 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1 14269197 VSMUXFWWPVUGAG-UHFFFAOYSA-N 459.527 5.211 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2Cl)o1 14272007 CKYIGKCWYBDSNO-UHFFFAOYSA-N 465.361 7.782 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 14274510 QYBCEEVLTHYNSG-UHFFFAOYSA-N 496.386 5.701 0 40 JKAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3n2)cc1 14278476 PVRLJICBKOGUCL-UHFFFAOYSA-N 484.600 6.193 0 40 JKAB CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2cccc3c2N1C(=O)[C@]31SCC(=O)N1c1ccccc1 14671848 PEZCGDPDPNYLPN-VSGBNLITSA-N 489.040 6.108 0 40 JKAB COc1ccc(N2CC(=O)N(c3ccc(Cl)cc3)[C@H](/C(C)=C/c3ccccc3)C2=O)c(OC)c1 15412608 RIWDPEKSLDEZJI-DHIVUKOYSA-N 476.960 5.209 0 40 JKAB O=C(c1ccco1)[C@@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 16010186 KBFHZQXKOZZMLG-DZHULAFLSA-N 486.527 5.261 0 40 JKAB O=C(CCc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1 16050468 RFDNJRZYYWLCJC-UHFFFAOYSA-N 464.587 5.225 0 40 JKAB C[C@@H](C(=O)c1ccccc1)n1nc(-c2cccc(Br)c2)n(-c2ccccc2)c1=S 16768781 NULQNFZTPNUBKN-INIZCTEOSA-N 464.388 6.277 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](C(=O)N(C)Cc3ccc(SC)cc3)C2)c2ccccc12 17972552 IRAYKOLZRYEQSN-FQEVSTJZSA-N 462.615 5.081 0 40 JKAB Cc1cccc(C)c1-n1nnnc1[C@H](NCCc1c(C)[nH]c2ccccc12)c1ccc(Cl)cc1 19848418 DFPRBEOPTKOUQH-RUZDIDTESA-N 471.008 5.644 0 40 JKAB in-vitro Cc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)C1 19858196 RRDUSQJKQZRQRO-FQEVSTJZSA-N 499.032 5.621 0 40 JKAB CCOc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 20036681 JKGXHGRCKNPQLC-UHFFFAOYSA-N 472.994 5.086 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 20234550 HYHHPQDXTQZEHO-UHFFFAOYSA-N 497.060 5.325 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1OC 20450201 QUBHQVJOLZRJPB-ZDUSSCGKSA-N 460.448 5.541 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 20458456 FURLBGKRZFCFJK-RUZDIDTESA-N 478.545 5.576 0 40 JKAB CCCOc1cccc([C@@H]2C(C(=O)OCC)=C(c3ccccc3)Nc3nc4ccccc4n32)c1 20672382 RXIXLPLLDSGRDO-AREMUKBSSA-N 453.542 5.814 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(O[C@H](C)CC)cc2)CC1 21578195 YTMLAUIUOXPLJB-GOSISDBHSA-N 458.002 5.218 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cc1 22431315 WBTDKUGWKRNILO-KRWDZBQOSA-N 494.510 5.226 0 40 JKAB Cc1c(C=O)c2ccccc2n1CC(=O)Nc1ccc(I)cc1C(C)C 22567625 YXOMEWIEORMYIO-UHFFFAOYSA-N 460.315 5.129 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 22574850 PLXRWNFSGHKROS-UHFFFAOYSA-N 464.993 6.686 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 22705061 CVABZVZFVKLGBH-ACCUITESSA-N 468.962 5.612 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1ccc(C(C)(C)C)cc1 23076336 MWNXXKOBRLSACK-OAHLLOKOSA-N 459.015 5.464 0 40 JKAB COCc1c(C(=O)OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)oc2ccccc12 23648139 OTAHMTIOPPZWOJ-GOSISDBHSA-N 480.567 5.237 0 40 JKAB C[C@@H](OC(=O)COc1ccc(Nc2ccccc2)cc1)C(=O)c1ccc(Br)cc1 25055841 RWSPKTANBGMTNZ-MRXNPFEDSA-N 454.320 5.386 0 40 JKAB CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccccc1N1CCN(c3cccc(Cl)c3)C[C@@H]12 25184341 ZOVCZUUYMFYBOT-XNMGPUDCSA-N 456.977 5.000 0 40 JKAB C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 25397347 IIKIMRMHGPLHMG-XMWSDXQXSA-N 483.568 5.537 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(-c3ccoc3C)o2)cs1)c1c(C)cc(C)cc1C 26129249 XCQUVNLPCWVOFE-UHFFFAOYSA-N 454.577 5.997 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)c2cnn(-c3ccc(Br)cc3)c2C)cc1Cl 27395289 BBEVJZXDMVHDDG-UHFFFAOYSA-N 489.801 5.331 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1 32127650 JZBBNCRGIDDWKS-UHFFFAOYSA-N 451.551 6.337 0 40 JKAB O=C(Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)c1ccc(N2CCOCC2)cc1 32623749 PGIMRXYTQBGPAK-UHFFFAOYSA-N 460.921 5.146 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)n2nc(C)cc2C)c1 32951388 FJPBQTDFCDIXFH-UHFFFAOYSA-N 465.600 5.050 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)Nc2cccc(F)c2)cc1 32984533 IZEJNCXYUPSWBG-UHFFFAOYSA-N 480.586 5.940 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(C(C)=O)cc3)c2c1 32985775 QLJRSMPCCGZMMR-UHFFFAOYSA-N 468.509 5.299 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc2Cl)c1 34713685 WXSRGOAYPJMISS-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB Cc1ccc2cc3cc(C(=O)O[C@@H](C(=O)NC[C@@H]4CCCO4)c4ccccc4F)sc3nc2c1 35288795 JWEZNLNULJBFSA-FDDCHVKYSA-N 478.545 5.090 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)cc1 35671791 KWNJSSQMFZZPBZ-UHFFFAOYSA-N 471.582 6.494 0 40 JKAB C[C@@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)c1ccc(NC(=O)Nc2ccccc2)cc1 36392926 RFPNQTNHECCPOL-OAQYLSRUSA-N 471.605 5.355 0 40 JKAB CC(C)(C)OC(=O)C[C@H](O)C[C@H](O)/C=C\c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 45329761 RCARMBIYAHBUHR-IEHPJGJUSA-N 477.576 5.775 0 40 JKAB COCCCCN(Cc1ccccc1)C(=O)NCc1nc(-c2ccc(Cl)cc2)c(C)s1 58202131 XSIUHDQEPMESSI-UHFFFAOYSA-N 458.027 5.910 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c(OC)c1 59294340 TWGYGYIDSLTDKT-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB COc1cccc(C(=O)Nc2ccc3nc(S[C@@H](C)C(=O)Nc4nccs4)sc3c2)c1 59489622 YLWSGYRKPCJYLS-LBPRGKRZSA-N 470.601 5.133 0 40 JKAB COc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1 64558241 LWSNSCWBDYSXKO-XMMPIXPASA-N 477.582 5.458 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccsc2c1=O 67694728 NKWITRZQQLLVDS-UHFFFAOYSA-N 475.945 5.661 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 71328067 DBHLIMHKGHXXGW-UHFFFAOYSA-N 499.633 5.201 0 40 JKAB CCO[P@@](=O)(NCc1ccccc1)[C@@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl 72238694 GZDOYTMVDFGXQW-KWMCUTETSA-N 463.729 5.441 0 40 JKAB C[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 100462093 ARJHZMLXKSXNKK-YZUKIZEGSA-N 467.952 5.666 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)cc1 102654467 LPQGYJKYATYEGO-FCEUIQTBSA-N 492.497 6.031 0 40 JKAB Cc1ccc([C@H]2Nc3ccccc3N=C3C[C@H](c4cccc(Br)c4)CC(O)=C32)cc1 102861741 MOZIQKIAOURKJM-AFMDSPMNSA-N 459.387 7.387 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103031998 CAXXVHLIZSJIPE-CELWVGPSSA-N 459.011 5.095 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCC(C)C 106741671 RALKUYYNYNLBNU-NHDPSOOVSA-N 463.958 6.149 0 40 JKAB O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc2ccccc2c1 108931140 YVDWTZXMGOXBHO-UHFFFAOYSA-N 472.975 5.095 0 40 JKAB Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2ccccc2)n1 145025035 SAVLUDPMWSQCRE-UHFFFAOYSA-N 492.627 5.195 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)c1 214244887 UDEBEZXBMWSAIC-OEAKJJBVSA-N 476.529 5.388 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 222408806 IBLPJVOZZSJTLV-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222612179 UGTNQWMVXFHWKF-ATIYNZHBSA-N 499.655 5.345 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 222738881 UNIHBFAWOPOZBK-LJQANCHMSA-N 471.812 5.358 0 40 JKAB Cc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 222744314 SXLDODXCWDGTPL-LJQANCHMSA-N 461.071 5.853 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 222771435 NYGDOKSDSWGCAB-VWLOTQADSA-N 483.439 5.621 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 222790587 PAUWKLBCJNBPTP-AREMUKBSSA-N 499.001 5.573 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222987904 IEJVPVZGNAWNDM-QGZVFWFLSA-N 481.489 6.116 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223025086 SFYRMCGATOKMHH-SANMLTNESA-N 462.615 5.028 0 40 JKAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223117649 DUEMIZUHWMVKMD-DNQXCXABSA-N 477.070 5.339 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 223267407 PQQSHYYKWRAEIE-QHCPKHFHSA-N 452.639 5.393 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223302167 RUEJUUJOPGQGPR-QFIPXVFZSA-N 459.030 5.366 0 40 JKAB O=C(NCc1ccccc1Cl)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223352136 LGEIPPJVDYTSLB-GDLZYMKVSA-N 483.011 5.969 0 40 JKAB O=C(NCc1ccncc1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223423245 GMHTXVYFGVNVCB-MUUNZHRXSA-N 483.999 5.364 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)s1 223424878 GSOCYXAYBFHCBC-UHFFFAOYSA-N 476.649 5.019 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223468471 GPVUFIXDWLDZFY-FQEVSTJZSA-N 485.049 5.592 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccncc1 223511392 GFUIGRNUZLEZID-GOTSBHOMSA-N 479.030 6.047 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 223685871 IBQOPVWNRPFXRL-AWEZNQCLSA-N 473.853 5.433 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccccc2C(C)C)ccc1Cl 223767800 UTZWCGPOSWTKHS-UHFFFAOYSA-N 487.021 5.381 0 40 JKAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1ncc(Br)cc1Br 223908425 VMGWZOCIDRRSQI-UHFFFAOYSA-N 467.186 5.353 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)cc1 224004094 XFTVMTXWOMYWRT-NEKDWFFYSA-N 472.629 5.101 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 224113042 GXNJERDEDASOGP-MHZLTWQESA-N 474.670 5.644 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1c1ccccc1 224182527 YLFPWBFSGZDIQS-XZOQPEGZSA-N 466.393 6.826 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1cc(C)cc(C)c1 224198771 QDRUZKUNDPRBPV-UHFFFAOYSA-N 469.606 7.295 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224272471 UEUXCIPEBVFXJG-AREMUKBSSA-N 464.650 5.538 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 224329359 KATBKYQZIAHKEH-LOSJGSFVSA-N 459.018 6.265 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 224355139 WLWSOCJJZLVIHT-RUZDIDTESA-N 479.020 5.738 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 224411248 PACINOZVTPEESN-HNNXBMFYSA-N 471.812 5.215 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n(-c2cccc(Cl)c2)c1C 224422231 PRDOEITYSFJEJR-UIOOFZCWSA-N 491.035 6.767 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1ccncc1 224456303 AKMNREYYDFFMQE-JWQCQUIFSA-N 474.033 5.774 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1ccccc1C(C)(C)C 224510690 QLOUYKDIHZUPQC-UHFFFAOYSA-N 472.412 7.521 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1cccc(OC)c1 224588535 ZTJWHTXVLPQBQW-UHFFFAOYSA-N 474.326 5.827 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 224912173 IVJUPAJTMPNDKR-ZDUSSCGKSA-N 459.776 5.272 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224951208 MAXCKMSAPRYRSG-UHFFFAOYSA-N 453.723 6.677 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c1 225022598 UNFWAXXQPVAJOM-VXKWHMMOSA-N 456.537 5.806 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 225037873 QAPPHCALFUUXHS-AREMUKBSSA-N 497.466 6.091 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 225059198 VNPMGNFPKGVLSD-VWLOTQADSA-N 471.041 5.592 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 225135017 JPUNLPZMDMLGOR-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB COc1ccc(CC(=O)N2CCS/C2=C/c2csc(Nc3ccc(F)cc3)n2)cc1OC 225252617 FXBAWRAHZUEIIA-LPYMAVHISA-N 471.579 5.160 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(CC)cc1 225484462 YHLZYIQETWGSKT-GDLZYMKVSA-N 488.647 5.877 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Br)cc1 225536846 WVCYQJRMWMMOAC-INIZCTEOSA-N 497.886 5.278 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 225552711 DZOVSDPNHKEQAY-HYBUGGRVSA-N 475.098 6.243 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1 225567403 VQNHVWLYNGBMEN-IZLXSDGUSA-N 495.652 5.490 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)c1 225664752 RWHCXZPGQYIFQS-MRXNPFEDSA-N 483.461 5.177 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)C)cc1 225706353 GRXVHKUUXYVHJM-LJQANCHMSA-N 489.454 5.141 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc3sncc3c2)Cc2ccccc2)c(C)c1 226033254 RATJHTWKPULEKI-UHFFFAOYSA-N 479.627 5.051 0 40 JKAB Cc1c(C(N)=O)c2ccccc2n1C(=O)c1ccc(-c2ccc(Br)cc2Cl)o1 226766528 JQBSDBGDAFYDTQ-UHFFFAOYSA-N 457.711 5.413 0 40 JKAB C[C@H]1CCC[C@@H](C)N1CCCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 257209047 BOTISNOPPHCPMC-ZRZAMGCNSA-N 466.641 5.601 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCC[C@@H]3c3ncc(Cc4ccc(Cl)cc4)o3)[nH]n2)c1 257273318 NGCGVNBTDLDEPQ-HSZRJFAPSA-N 462.937 5.295 0 40 JKAB CCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc2O1 260837151 DSMUWAHLJKTWPO-JXFKEZNVSA-N 498.567 5.059 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)cc(I)c1OC 408554168 CBFIQYNUTLMFTK-UHFFFAOYSA-N 496.570 5.727 0 40 JKAB Clc1ccc(NCc2c(OCc3cccc4ccccc34)ccc3ccccc23)c(Cl)c1 408612437 VZAUHFDCIWVRNK-UHFFFAOYSA-N 458.388 8.491 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(OC(C)C)cc1)S(=O)(=O)c1ccccc1 408615495 AYPBSUDPKSWQFS-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cc(Cl)c(OC)c(OC)c2)C(=O)O)n[nH]1 408630513 AVRMIXYLDKTTGZ-PXNMLYILSA-N 482.345 5.022 0 40 JKAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 408638787 DKDKMLFDKFTYJB-LLVKDONJSA-N 486.591 5.165 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1 408702754 OECJIGZOSBQDDG-UHFFFAOYSA-N 468.644 5.747 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(Cl)c2)cc1-c1ccc(-c2ccccc2)cc1 408728071 ZOBKNAGYGKGRTK-UHFFFAOYSA-N 463.968 7.420 0 40 JKAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1 408783795 MXFCVKIHMVJPBN-WJOKGBTCSA-N 492.644 6.303 0 40 JKAB O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1OC(=O)c1ccc(Cl)cc1Cl 408840427 YQVUDQGBGGGMGK-XFSMVHDFSA-N 464.304 6.222 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 409003895 LYLYLSUSXQQSQB-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O 409012082 IYRXRVCXUYCHOQ-YQCVNYCESA-N 495.984 6.060 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccccc4Cl)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 409046207 JOEMQWASEDCGKV-BIQRORRISA-N 465.980 6.380 0 40 JKAB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1cccc2ccccc12 409077723 FOFCIZWHFSWKEW-JLPGSUDCSA-N 456.542 5.653 0 40 JKAB COc1cc(CNc2ccccc2C)cc(I)c1OCc1ccc(Cl)cc1 409115820 KXKNLZYWOXPPAH-UHFFFAOYSA-N 493.772 6.453 0 40 JKAB COc1ccccc1OCCCn1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)c2ccccc21 409137948 YRPFBAKGUTXQNC-IWIPYMOSSA-N 464.587 5.811 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Br)c1OCc1ccccc1 409140042 COCKQZVZRWAHPH-CPNJWEJPSA-N 492.391 5.110 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(OCC(C)C)cc2)cc1 409165923 AYEBRSPGRTYEPP-HKBQPEDESA-N 476.620 7.396 0 40 JKAB Cc1ccc(-c2csc(NC(=O)Cn3nc(COc4ccc5c(c4)CCCC5)oc3=S)n2)cc1 409170099 TZZZQCOZQNERCC-UHFFFAOYSA-N 492.626 5.734 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O)Nc1ccccc1Cl 409223898 GOFOEMBDGHNKQO-KGENOOAVSA-N 464.930 5.807 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)ccc1Br 409341599 FOKCCOMPMQANOU-UHFFFAOYSA-N 491.798 5.683 0 40 JKAB Cc1ccc(-c2n[nH]c(O)c2C(c2ccc3c(c2)OCO3)c2c(-c3ccc(C)cc3)n[nH]c2O)cc1 409368206 PIDNNBJUNCZIEE-UHFFFAOYSA-N 480.524 5.404 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 409411596 XQQTZIQMJDSVNG-UHFFFAOYSA-N 492.984 5.972 0 40 JKAB CC(C)(C)OC(=O)N1C[C@H]2CCC[C@H](C(=O)N(Cc3ccccc3)Cc3ccc(C(=O)O)cc3)[C@H]2C1 585091722 FAPAEQAVENWFDL-DSITVLBTSA-N 492.616 5.197 0 40 JKAB CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3CC)cc2)sc1-c1ccccc1 585152404 ZQZACTXCRCMRDJ-JOCHJYFZSA-N 482.671 6.183 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)c(F)c2)O3)cc1 585264669 SJVPXGZRFNQCTQ-HHHXNRCGSA-N 481.951 5.451 0 40 JKAB CCCN1CCCCN(S(=O)(=O)Cc2cccc(C)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643561987 GTLMRQIGGOURMY-VPUSJEBWSA-N 498.689 5.163 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3ccc(C)cc3)CC2)C1 643578883 KHROYIDTLFKXFN-UHFFFAOYSA-N 476.705 6.054 0 40 JKAB Cc1ccc(CC(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2Cc2ccccc2)cc1 643581907 BWYWYGUFBZRPKP-LJAQVGFWSA-N 476.620 6.182 0 40 JKAB O=C1O[C@@]2(c3ccc(O)cc3Oc3cc(Oc4cc(Cl)c(O)c(Cl)c4)ccc32)c2ccccc21 1857523709 OWWYBZBGVRLHND-AREMUKBSSA-N 493.298 6.765 0 40 JKAB Cc1cncc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@@H]3c3ccccc3)CC2)c1 2037978352 RHOUSRBOOOWGLW-NDEPHWFRSA-N 454.618 5.102 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2Cc2ccccc2)cc1 650747 UNWHSVZANALGJQ-UHFFFAOYSA-N 474.586 5.132 0 40 JKAB CC(C)c1ccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 656261 NVPFMPORTVBGDE-UHFFFAOYSA-N 490.669 5.487 0 40 JKAB O=C(Nc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1ccc(I)cc1 805626 SQGNWOWNUVSKKQ-UHFFFAOYSA-N 476.701 5.449 0 40 JKAB Cc1cc2cc(CN(Cc3cccs3)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1C 884693 DMSJZGQIFYUCIA-UHFFFAOYSA-N 461.656 5.326 0 40 JKAB C[C@H]1CCc2cc(F)ccc2N1C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 905598 AJYZPVUHVOKXEV-SFHVURJKSA-N 473.573 5.044 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OCc4ccccc4)ccc3c2=O)cc1OC 1768183 BFNDIZPUHOMILN-UHFFFAOYSA-N 456.416 6.075 0 40 JKAB biogenic NC(=O)c1c(NC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 2050116 YTLILPFXMGWRJP-UHFFFAOYSA-N 499.864 5.042 0 40 JKAB CCCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 2088458 QMESXHGMVZZDDS-STQMWFEESA-N 479.728 5.489 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12 2149403 QPKUWIOBTNWIKZ-CJAUYULYSA-N 493.600 5.845 0 40 JKAB biogenic Cc1ccc(-n2c(SCc3ccc4ccccc4c3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 2231771 ZTVJTAKHPSIAPP-UHFFFAOYSA-N 498.673 7.052 0 40 JKAB Cc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Br)cc2)N2NC=NC2=N3)cc1 2256179 INDOVYBQIKSWLO-RPWUZVMVSA-N 471.358 5.562 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(Cl)cc2)cc1F 2354406 XWBMRCQZWDYKRT-UHFFFAOYSA-N 472.998 5.751 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5F)CC4)ncnc32)cc1Cl 2714905 WZTLPQZIWVSAFA-UHFFFAOYSA-N 498.005 6.515 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)NCCc1ccc(F)cc1 2725915 RUFZLSVGLCHJIJ-UHFFFAOYSA-N 458.990 5.304 0 40 JKAB CC(C)Oc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)c2ccccc2n1 2759047 NKTKAGPZURTYHT-UHFFFAOYSA-N 499.636 6.371 0 40 JKAB CCOc1ccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)cc1 2890216 AZGHQGRZLNZADD-JOCHJYFZSA-N 497.473 5.100 0 40 JKAB COC(=O)c1ccc(CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C(C)C)cc1 3134851 FTAJZTHDOCSOMY-UHFFFAOYSA-N 496.485 6.678 0 40 JKAB O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl 3217666 PMTHGKBMIZZBOA-UHFFFAOYSA-N 475.275 5.464 0 40 JKAB Cc1ccsc1C(=O)N(Cc1ccccc1)C[C@@H](O)COc1ccc2oc3ccccc3c2c1 3227893 VIFVSIUFYDGLSY-OAQYLSRUSA-N 471.578 6.038 0 40 JKAB Cc1oc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1C(=O)OCc1ccccc1 3368419 WTAVLQRVUMQOML-UHFFFAOYSA-N 477.582 6.197 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12)c1ccccc1F 3375747 PREUSBUISROQOB-UHFFFAOYSA-N 451.400 5.682 0 40 JKAB Cc1ccc2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3F)c(Cl)nc2c1 3376661 HEAGZOXTKYCCBE-UHFFFAOYSA-N 479.939 6.466 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)nnc2-c2ccccc2)cc1Cl 3409149 XCCXOQFQXVSEHC-UHFFFAOYSA-N 495.004 5.719 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1ncnc2ccccc12 3427299 WYYJWOFUGFYPCM-UHFFFAOYSA-N 479.583 5.274 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1 3865078 DQRWNVQUCUAZIB-RDUNMBTISA-N 464.627 7.825 0 40 JKAB Cc1ccc(C(C)C)c(OCCn2cc(/C=C3\N=C(c4ccccc4)OC3=O)c3ccccc32)c1 4089750 PMXZNTWWPWOZTI-ITYLOYPMSA-N 464.565 6.497 0 40 JKAB CC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)nc1-c1ccccc1 6056170 GISLDICXCIUEJM-UHFFFAOYSA-N 495.557 5.205 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 8424708 BNWXFPMRFCKJAW-UHFFFAOYSA-N 490.816 6.401 0 40 JKAB COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)cc1 8756755 AGFXLPYKIHWCOU-SANMLTNESA-N 470.532 6.163 0 40 JKAB Cc1ccc(C)c(OCCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 8759632 VQMXWOLNNFRTAX-OAQYLSRUSA-N 457.549 5.782 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)C(=O)Nc1ccc2c(c1)OCO2 8825399 ZWICMIRUJYPUFK-CQSZACIVSA-N 496.951 5.575 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cc(I)ccc3Cl)n2)cc1 8832068 ABTJCXVJPMCCCN-UHFFFAOYSA-N 470.719 5.329 0 40 JKAB Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)c3)oc2c1 8835370 QDTLEIJTXINMJB-UHFFFAOYSA-N 485.996 7.045 0 40 JKAB COc1cc(NC(=S)NC(=O)c2cc3ccccc3cc2OC)ccc1NC(=O)c1cccs1 8835545 SFHKRLFGSGOSBQ-UHFFFAOYSA-N 491.594 5.298 0 40 JKAB Cc1ccc(-c2c(C)sc3ncn([C@H](C)C(=O)Nc4ccccc4C(F)(F)F)c(=O)c23)cc1C 8844017 VSPNJIBTHVYVJH-OAHLLOKOSA-N 485.531 6.269 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)ccc1Cl 8901872 TVCBJJGNKHKWRJ-UHFFFAOYSA-N 498.410 5.282 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(OCCC)cc3)sc2c1 8903328 VCEKCUSPMXGNQW-UHFFFAOYSA-N 471.604 5.169 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](CCC)NC(=O)OCc3ccccc3)ccc12 9034081 GYPLRAJBCJYQRW-QFIPXVFZSA-N 465.546 5.445 0 40 JKAB biogenic CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2cc1OC(=O)c1ccccc1Cl 9075461 SGOGJXPMJUOPOR-UHFFFAOYSA-N 458.901 5.782 0 40 JKAB biogenic C[C@@H](NC(=S)NC(=O)c1cccc2c(Br)cccc12)C12CC3CC(CC(C3)C1)C2 9142322 VMNCXZSTUODGJH-ZJRYTYELSA-N 471.464 5.812 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(C)[C@H]3CCCc4ccccc43)nnc2-c2ccncc2)cc1 9222861 FVVLWZRLRHYRMK-VWLOTQADSA-N 499.640 5.356 0 40 JKAB O=C(c1cccc(Oc2ccccc2)c1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 9242296 VVUREHQCFSCULF-UHFFFAOYSA-N 481.533 6.059 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c(C)n1Cc1ccccc1 9284092 XMGPOYZLPFESNW-OAQYLSRUSA-N 492.670 5.627 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C[C@@H](c2ccc(Cl)cc2)N3)cc1 9291049 LUPJKPOLTRDORA-PQDYJZNUSA-N 485.975 5.738 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)C(=O)N1CCc1ccccc1 9296393 KPIQHVMDBLTAQK-MOSHPQCFSA-N 477.891 6.898 0 40 JKAB COc1ccc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccc(C)cc2)cc1OC 9358227 UYRHFRKNKARIBM-SANMLTNESA-N 471.582 5.640 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccccc2Cl)c(OC)c1 9414346 UPUCLVWDRQCENQ-UHFFFAOYSA-N 450.878 5.608 0 40 JKAB Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc12 9419337 BNUGNMHSPQMKMO-UHFFFAOYSA-N 476.457 5.150 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)o4)=NN32)cc1OC 9424009 HSSHEFPTMXYKQR-FDDCHVKYSA-N 469.335 5.610 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nnc(C3CC3)n2-c2ccccc2)cs1 9465182 YQVCDSPZWSOHPW-UHFFFAOYSA-N 482.034 6.232 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)Nc4cc(C)ccc4C)sc3n2)cc1 9466126 FKHIXUXPUFHZFQ-UHFFFAOYSA-N 493.632 7.399 0 40 JKAB Cc1cc(C)cc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)NCc3ccccc3)o2)c1 9533648 QVURIMMZXDSVKX-UHFFFAOYSA-N 472.570 5.014 0 40 JKAB CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1 9614915 BFQBCNFUHSKBGY-UHFFFAOYSA-N 498.823 5.170 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1)c1ccc(Cl)s1 9633911 LHGKKWZQVJCOID-CYBMUJFWSA-N 458.996 5.295 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(OC)c2)N(c2ccc(Br)cc2)C3=O)cc1 9679042 LJHDCGAPTHSQJT-XMMPIXPASA-N 490.357 5.606 0 40 JKAB O=C(NCCn1cc(SCc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccc(F)cc1 9775798 AXNGMTOLZJFTFG-UHFFFAOYSA-N 473.400 6.810 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)o1)N1CCC[C@H](c2nc3ccccc3s2)C1 9780949 NPJQFGZTICMPNT-HNNXBMFYSA-N 471.007 5.498 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1 9797345 JFHPFGGRNHDUCS-UHFFFAOYSA-N 495.988 5.500 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc(OCC)c1OCC 10041140 AUSSCVVWNVRDHZ-UHFFFAOYSA-N 496.563 7.096 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCCC1)N1CCC[C@H]1c1cccs1 10143505 WPPWSNPQDWGGJZ-FQEVSTJZSA-N 453.633 5.419 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1 10215534 LMHUCAJZZSVNDZ-UHFFFAOYSA-N 486.446 5.185 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@H](C)C2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 10541307 BSVCMWAAUPRIPZ-INIZCTEOSA-N 488.959 5.121 0 40 JKAB N=C1S/C(=C/c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)C(=O)N1c1nccs1 12377153 RJAYBDJNRVLPKJ-XXGMZFFOSA-N 487.654 5.852 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3cccc(Cl)c3)c(C)nc2n1Cc1cccc(OC)c1 12484944 PUPDFYSLOIZYCD-UHFFFAOYSA-N 477.996 6.437 0 40 JKAB O=C(c1ccc(-c2ccccc2F)o1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 12947320 KKPYFUDIUIKMCV-UHFFFAOYSA-N 453.473 5.165 0 40 JKAB CCc1cccc2c(C(=O)COC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)c[nH]c12 13098847 NRNQWIZNULDRLI-UHFFFAOYSA-N 468.940 6.639 0 40 JKAB C[C@@H](NC(=O)COC(=O)Cc1sc(-c2ccccc2)nc1-c1cccs1)c1ccccc1 13148652 YYCJUSCXPLHKBB-QGZVFWFLSA-N 462.596 5.502 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(CCc1cccc(C)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494564 PREAFWDVEBUQHR-RUZDIDTESA-N 486.664 5.391 0 40 JKAB Cc1ccccc1-n1nnnc1C1(N(N=O)c2ccccc2Cl)CCC(C(C)(C)C)CC1 13512201 IPIWDFQVEDDXBG-UHFFFAOYSA-N 452.990 6.244 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)NCc1nnc2c(C(F)(F)F)cc(Cl)cn12 13576970 KERQYCGRXVGZDF-UHFFFAOYSA-N 481.689 5.184 0 40 JKAB C[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 13672083 JVGPBHJIBJMIGW-LJQANCHMSA-N 468.594 5.196 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CCc3ccccc32)cc1 13675725 BDSAVEKGUOALPJ-UHFFFAOYSA-N 482.605 5.593 0 40 JKAB COc1ccc(C)cc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 13936182 IOAFOQUEQIPYST-UHFFFAOYSA-N 496.441 5.920 0 40 JKAB Cc1ccc(-c2nn(Cc3c(F)cccc3Cl)c(-c3ccc(C)c(C)c3)c2Br)cc1C 13960822 STCUEFLBZIHEGC-UHFFFAOYSA-N 497.839 8.054 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 14243545 JXSVIVRDWWRQRT-AFVDTXCJSA-N 488.709 5.033 0 40 JKAB biogenic,in-vitro CCCN(CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)Cc1nnc(-c2cccs2)o1 14254410 MBIVGRSXXIGUEW-QGZVFWFLSA-N 481.647 5.026 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl 14270671 UMRYMPXDJQDRCO-UHFFFAOYSA-N 472.353 5.937 0 40 JKAB COc1ccccc1NC(=O)c1nc(SCc2ccccc2Cl)ncc1Sc1ccccc1 15860699 MEJYELGPVCHWLR-UHFFFAOYSA-N 494.041 6.834 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4ccc(C(F)(F)F)cc4)no3)C2)cc1 15864987 SWBDGDVCNQPUPU-SFHVURJKSA-N 479.524 5.447 0 40 JKAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@@H](c2ccc(Cl)c(Cl)c2)N1 15906109 OTPVHKARYSYPIB-OAQYLSRUSA-N 452.366 6.526 0 40 JKAB C[C@H]1CCc2[nH]c3ccc(C(=O)Nc4cccc(S(=O)(=O)N5CCCCCC5)c4)cc3c2C1 16050453 WVOHKVPCDHUZSX-SFHVURJKSA-N 465.619 5.110 0 40 JKAB Cc1ccc(NC(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)Nc3ccc(C)cc3C)c2)c(C)c1 16284951 AWNXRDLWPXWKKQ-UHFFFAOYSA-N 486.660 7.034 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C(C)C)c(Br)c1 16798196 MHSFWXONZFRJIR-ZDUSSCGKSA-N 494.842 5.821 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2cccc(OC)c2)cc1 16945150 CXDNNCGVXTVDDW-UHFFFAOYSA-N 470.554 5.408 0 40 JKAB O=C1C[C@H](c2ccc(OCc3cccc(Cl)c3)cc2)c2c(nc(-c3ccccc3)[nH]c2=O)N1 17045357 KDJXXYAYXWYZRL-OAQYLSRUSA-N 457.917 5.143 0 40 JKAB COc1cccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)c1 18030284 HYGAUVLNAWWTMG-URVUXULASA-N 469.324 5.053 0 40 JKAB CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 18163593 FPAWZWCFCCVLGZ-FKBYEOEOSA-N 450.947 5.113 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 19856381 HWXCDAZAEVZZOR-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCOc1cccc(C(=O)Nc2cc(OC(=O)c3cccc(OCC)c3)n(-c3ccccc3)n2)c1 19881547 ZLSMWXREYDPMFU-UHFFFAOYSA-N 471.513 5.141 0 40 JKAB O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1 19898785 ZHPCZVJPNYPABP-FQEVSTJZSA-N 498.764 5.099 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1 20060841 CJCBEYNGWWFUQM-HNNXBMFYSA-N 495.453 6.222 0 40 JKAB O=C(c1cccs1)N1CCN(c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2Cl)CC1 20096567 AQRQZZACGYEEJZ-UHFFFAOYSA-N 494.060 5.814 0 40 JKAB O=C(c1sc2cccc(Cl)c2c1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20509534 BGGDXRCKJXLDBO-UHFFFAOYSA-N 481.448 6.756 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 20735357 WDICGNDLJPPIIV-LJQANCHMSA-N 483.193 5.185 0 40 JKAB CCOc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)cc1 20797427 PXNUGISTQCRCJS-DEOSSOPVSA-N 458.949 6.016 0 40 JKAB Cc1cccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Br)cc2)c1 20889422 YSXPQYFPALOBAG-UHFFFAOYSA-N 485.403 5.151 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccc2c(c1)OCO2 20968807 RCGRGPUAQNEZBE-UHFFFAOYSA-N 496.342 5.113 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCc4cc(=O)n5c(C)csc5n4)sc3c2)c1 20984206 JMYNGAJJWKKLQG-UHFFFAOYSA-N 478.624 5.527 0 40 JKAB N[C@H](CC(=O)O)[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1Cl 21301658 UXMOVIIOTRVXOG-VWNXMTODSA-N 470.352 5.235 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1ccc2nsnc2c1 21595607 SVSJSLBIXPYAQB-UHFFFAOYSA-N 483.937 5.419 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 22513429 BVQCDPIWZCUBQP-RUZDIDTESA-N 480.630 5.346 0 40 JKAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)c1ccc(C(C)(C)C)cc1 22524761 OVECZMBUGJPTQS-GOSISDBHSA-N 477.070 5.057 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1C 22536987 FIYTYNVWDLNNOD-QFIPXVFZSA-N 492.641 5.010 0 40 JKAB CCOc1cccc([C@@H]2C(S(=O)(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(F)cc2)c1 24193204 UCIDYIFZFJWEHO-OAQYLSRUSA-N 487.936 5.209 0 40 JKAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 24831528 UDDBBWAXMIAOGL-NRFANRHFSA-N 480.593 5.707 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCC(=O)c2ccc(F)cc2F)=N1 26570649 KVYICKIQVYNMBI-DEOSSOPVSA-N 477.536 5.494 0 40 JKAB Cc1nc(-c2cccnc2)sc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 28210385 YAZRCYOZUDKQHW-UHFFFAOYSA-N 454.599 5.061 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc4c(c3)C[C@H](C)O4)on2)c1 28286907 OLNFECHHILEQOW-KRWDZBQOSA-N 493.519 6.224 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 30944170 BLOGMKXNBNISKZ-JOCHJYFZSA-N 453.413 6.111 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3s2)cc1 33018494 CHGNJDKTELERSN-UHFFFAOYSA-N 482.562 5.819 0 40 JKAB O=c1c2ccccc2nc(/C=C\c2cccc(Br)c2)n1-c1cccc2ccccc12 33148344 SKFCPYJHTPUHNH-NXVVXOECSA-N 453.339 6.472 0 40 JKAB COc1cc(C(=S)N2CCOCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 33407566 ZZFINIVOWZJUGH-UHFFFAOYSA-N 491.234 5.351 0 40 JKAB O=C(O)c1ccc(COc2ccccc2/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1 33635664 KOABTJVTKJNNTP-UUYOSTAYSA-N 497.931 5.993 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2cccc(Cl)c2C)cc1OCc1ccccc1 34690621 NKZXIVWYHKKABD-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB CCc1cccc(C)c1Nc1c(-c2ccc(OC(F)(F)C(F)F)cc2)nc2ccc(Cl)cn12 35606538 PHVAZJYMWKGGME-UHFFFAOYSA-N 477.889 7.506 0 40 JKAB CC(C)(C(=O)O)c1ccc([C@@H](O)CCCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1 38853131 BRVDCQYIFNJGSU-LJAQVGFWSA-N 483.652 6.460 0 40 JKAB in-vitro COc1ccc([C@@H](NCc2nc(O)c3cc(Br)cc(Br)c3n2)C(C)C)cc1 49590082 SQLBOMXNHFKDAM-SFHVURJKSA-N 495.215 5.356 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(I)cc1F 57314082 FRZIAMPRGYORCJ-DHZHZOJOSA-N 492.313 5.217 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)o2)c1C 59176196 BNBIGFNDMHYBNJ-UHFFFAOYSA-N 472.781 5.956 0 40 JKAB CCOc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccc(C)cn2)cc1 67294797 ZEKRWTGBKFIXND-PNHLSOANSA-N 478.346 5.782 0 40 JKAB COc1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(C)cc3)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1 71326288 LAQTZRKIGNLRFU-ZEVJAHDQSA-N 494.016 5.456 0 40 JKAB O=C([C@@H]1C[C@H]1c1cccc(Br)c1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 71924392 BMKPINDVGZISEM-FFZOFVMBSA-N 470.342 5.148 0 40 JKAB Cc1cc(C)cc(Oc2cc(CNC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)ccn2)c1 72281659 LLEOIWRUUVVUIN-JOCHJYFZSA-N 477.992 5.313 0 40 JKAB CCCCOc1ccccc1-c1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)[nH]n1 72331269 AIXCTWSEGBTHHF-UHFFFAOYSA-N 452.986 5.180 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CCC2)NCc1ccco1 97656540 TWGDGJYGPGBQOZ-CYVLTUHYSA-N 486.955 5.831 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)c(C)c1 100567743 YKZHEVOCXRDOPM-DEQYAXRXSA-N 473.998 5.255 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)[C@H](c4cccnc4)C3=C(O)C2)cc1 101268566 SNHNZCMOSVVRHT-ACSYHNTCSA-N 497.551 5.505 0 40 JKAB Cc1ccc(C)c(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)c1 101353280 LZRGJYHNJHPYKR-FXSPECFOSA-N 461.949 5.591 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 102768213 DLMAWDOBBYYXGS-XPWALMASSA-N 482.458 5.155 0 40 JKAB CC(C)C(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(Cl)cc1Cl 102863897 SQJJJFGXEDMEPJ-QHCPKHFHSA-N 457.401 7.442 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Br)c1OCc1ccccc1 107027658 UQWYWGZKYOTGQI-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](OC(C)=O)[C@H]([C@H](C)C5=NC[C@@H](C)CC5)[C@@]4(C)CC[C@@H]32)C1 118918166 DQCWPGBLFVRMDS-NNEHPONMSA-N 497.720 6.546 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C1=O)N1CCCC1 205874595 MHNNEDAYLCGXFX-WSDLNYQXSA-N 497.979 5.141 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1Cl 216261373 QOTHRAQNMPOONP-QHCPKHFHSA-N 484.961 5.136 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccccc1 216390891 WJNLUMWTPPLERH-QHCPKHFHSA-N 456.995 5.658 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222780320 AXUPXQUJDQXXCG-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 222836120 GFHORSVPALVCFK-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 222865739 HUURTJDXOIHMGY-INIZCTEOSA-N 451.007 5.044 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NCc3cccc4ccccc34)cc2)S(C)(=O)=O)c1 222888514 OGEAWJCAKRFXQG-UHFFFAOYSA-N 472.610 5.353 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 223369205 LIBWQXQEFAFFHB-RUZDIDTESA-N 480.630 5.083 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1Cl 223488802 WSRXURKENXNJHI-DHIUTWEWSA-N 463.969 5.233 0 40 JKAB COc1ccc(CN(C(=O)C(C)C)[C@H](C(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1 223554978 HZPBMAFPCRGFGD-VWLOTQADSA-N 464.993 5.391 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 223602276 SZNZFEKCVVTQBX-FQEVSTJZSA-N 465.059 5.485 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223739331 DYXFILHSYYYDSK-SANMLTNESA-N 499.655 5.612 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 223856083 ZAJXEXMJJGTMBX-NRFANRHFSA-N 467.462 5.809 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 223931989 UNCHZOODKHQYLX-FQEVSTJZSA-N 485.839 5.749 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)cn2)C1 223998712 QPHCMCDHPFJHPI-WOJBJXKFSA-N 471.114 6.406 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)cc1 224244858 OMEDUOHRFNMZCX-UIOOFZCWSA-N 454.599 5.757 0 40 JKAB COc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224348949 JPOQEGLYJBVGFS-SANMLTNESA-N 493.047 5.446 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)c1 224524204 PKMRVDKQTOUAJG-DQEYMECFSA-N 458.587 5.327 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)c1 224545944 JZXUIWIQNRSCIR-RPWUZVMVSA-N 471.538 5.226 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1COc1ccc(-c2ccccc2)cc1 224561250 LHUSTZVOJIXQQI-OAQYLSRUSA-N 486.011 7.476 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 224630852 PZMVJFQMEHZFGA-NRFANRHFSA-N 465.421 5.260 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2cccc3ccccc23)S(C)(=O)=O)cc1 224684636 LCXZHDZQXITMAW-OAQYLSRUSA-N 466.647 5.752 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Cl)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224801065 FVSUQDWUGDBFFP-UHFFFAOYSA-N 476.957 5.096 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224813385 CQXWNNTXTVXUAR-OAQYLSRUSA-N 469.069 6.262 0 40 JKAB CCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1CN(C)S(=O)(=O)c1ccccc1 224817870 XQJWXBFJQPLDAL-UHFFFAOYSA-N 466.603 5.084 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1 224866629 NJENIOLPQQDZST-SFHVURJKSA-N 484.584 5.618 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 224868250 BIVRXNCOFITNSO-MHZLTWQESA-N 491.031 5.418 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)o1 224883889 UKNMCLWZPCSQEY-ZEQRLZLVSA-N 496.419 6.840 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1Cl 224968424 JQBJJIWXVLSCEB-DHIUTWEWSA-N 496.423 5.760 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)[nH]1 225002214 YIVLKDYRMRBFEU-BJKOFHAPSA-N 466.054 5.785 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 225028830 FLPUKJXIDXOMKS-XMMPIXPASA-N 456.627 5.315 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23 225051778 YWZDREIGZXZMFL-AREMUKBSSA-N 497.639 5.365 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1Cl 225127142 SFWVHXIRTOBCRI-GOTSBHOMSA-N 496.080 6.063 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 225159074 SJUNOTHTBMTFAT-HSZRJFAPSA-N 457.014 5.284 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 225191535 NTEAWHAFASSOOH-HSZRJFAPSA-N 461.071 5.854 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 225315236 XYQZPKLEKBVQBR-IAGOWNOFSA-N 467.462 5.808 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C1CCCCC1)Nc1ccccc1 225532651 KJHFDGIVYJHNEJ-FTJBHMTQSA-N 473.646 5.390 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 225554106 OAUXQAYCCDPSGE-XUZZJYLKSA-N 452.639 5.393 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C(C)C 225554144 SGOLUMITOAUCRJ-DQEYMECFSA-N 461.635 5.028 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 225644354 HBNHZSXFGIBUFP-JTSKRJEESA-N 465.034 5.683 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 225698209 NIQUYZFKMSUASX-FDDCHVKYSA-N 495.516 6.506 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 225715712 KGZUOAAGFFKANF-MHECFPHRSA-N 493.475 6.218 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2n1Cc1ccccc1Cl 225796951 QRNKYEIVRKOHNG-UHFFFAOYSA-N 465.383 5.219 0 40 JKAB S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(Oc2ccccc2)cc(N2CCCC2)n1 225970605 WKPDHBOLFXAWKQ-UHFFFAOYSA-N 473.646 5.668 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCCC4)cc(C(F)(F)F)n3)CCCC2)cc1 225978547 DKMBIUBEPCQUOX-UHFFFAOYSA-N 481.563 5.423 0 40 JKAB Cc1cc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c(C)s1 257240662 HUNWZSFIHPAADK-SANMLTNESA-N 491.097 5.237 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)o1 257287763 PRKHXTKCVYSUSZ-HSZRJFAPSA-N 460.509 5.171 0 40 JKAB CCOc1ccccc1-c1cc(-c2cc(C)cc(C)c2OCC(=O)O)nn1CCc1ccccc1 257336203 YNNLCHRZXHIICG-UHFFFAOYSA-N 470.569 5.939 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408591055 IDBFLNXHEMKLGY-HXUWFJFHSA-N 483.804 5.175 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(Cl)c(Cl)c1 408630131 OCXBFCSROUCCAF-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cccc(OCc3ccccc3)c2)C(=O)O)n[nH]1 408633080 VTMOYLHEWQXIBL-XKZIYDEJSA-N 493.972 5.931 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccccc1Cl)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408634819 VCUFARXTRQJFTO-BKUYFWCQSA-N 498.391 6.575 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)C(=O)[C@@H]2C1 408681037 IWXIYIYBEYLNCT-LOSJGSFVSA-N 452.510 5.577 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(F)cc3)n2)cc1 408693813 FEVMCZIISBJUBD-UHFFFAOYSA-N 467.298 5.097 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(C)cc3C)nc2-c2ccc(Br)cc2)cc1 408696101 WDJJCZIRFAXGHW-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(C)c(Cl)c2)n1 408696758 BQKKPIXVVXFHMC-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2cccc(Cl)c2)c(C)c1 408697059 GSKCQWDYYWRVPU-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2ccc(Br)cc2)c(C)c1 408699942 XOBHRQPCGOGBMZ-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 408700536 HOTGRLMZBOELKR-UHFFFAOYSA-N 493.025 5.114 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704438 NLAFLQHZFDWMGN-XMMPIXPASA-N 471.409 6.328 0 40 JKAB O=C(NCc1ccccc1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705087 YAUJXCGOPFPEFT-DEOSSOPVSA-N 471.409 5.698 0 40 JKAB CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408811646 LRUARVSOPWDNOI-XEGDLUDSSA-N 471.646 7.293 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1ccccc1 408811984 MIEFKOAZFFAUIL-UHFFFAOYSA-N 465.982 5.999 0 40 JKAB Cc1cccc(COc2ccc(/C=C3\S[C](Nc4ccccc4)N([C@@H]4CCCC[C@@H]4C)C3=O)cc2)c1 408812818 XHNMRNGDSPFNFZ-XUVADWIKSA-N 497.684 7.628 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C1=O 409014607 XNNAZCVZTZTZLJ-YQCVNYCESA-N 495.984 6.060 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O 409104717 HOOTYLMZEBKERB-YDZHTSKRSA-N 479.529 5.546 0 40 JKAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 409118197 NJSJRGONUBTFSN-VKGTZQKMSA-N 487.625 5.241 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1CCCc1ccccc1 409126613 LOZJQEGUAGVPID-STZFKDTASA-N 458.366 6.923 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1OCc1ccc2ccccc2c1 409148150 YGLXTSHQXBMXRJ-LFVJCYFKSA-N 463.555 5.500 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1Cc1cccc(Br)c1 409170644 WAYDSBBOJXQUEE-LPYMAVHISA-N 498.373 6.404 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 409262303 HOEBGACTZVGTBR-UHFFFAOYSA-N 466.603 5.262 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccccc1OC 409361781 RIOWTRUMGJYYOI-UHFFFAOYSA-N 462.575 5.078 0 40 JKAB CCCOc1c(I)cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OC 409364853 NFDDWWBZQVCTBV-SFQUDFHCSA-N 495.338 5.330 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccc(Cl)cc1 409370362 PPNIVYPCXZVUQF-UHFFFAOYSA-N 479.791 6.675 0 40 JKAB Cc1cc(C)c(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 409385598 AVZCAQODTDTATI-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1C 409409284 GTZCMJQLJGJDDL-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB COc1cccc(C(=O)N2CCC3(CCCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)c1 643558078 IDZNCACNANABDZ-UHFFFAOYSA-N 485.024 5.344 0 40 JKAB COc1cccc(CN2CCCC(C)(C)COc3ccccc3Oc3ncccc3C2)c1OC 643566262 BMWHOBPYZOWLKA-UHFFFAOYSA-N 462.590 6.092 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)c1cccc(F)c1 643584383 OYYAEVLWHLNFQF-QHCPKHFHSA-N 454.586 5.408 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(Br)cc4C)sc3n2)cc1OC 661377 YUPHSNZWLWOSGW-UHFFFAOYSA-N 498.402 5.886 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 720934 XMXUQPVEKVMHBC-UHFFFAOYSA-N 469.225 6.113 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 868895 CAGVRCMRNKQVBV-UHFFFAOYSA-N 480.439 5.506 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2C)c(OCC)cc1NC(=O)c1ccc(Cl)cc1 1223647 NAVDNGJXBUHICN-UHFFFAOYSA-N 452.938 5.950 0 40 JKAB CCCc1nc2ccc(NC(=O)C3CC3)cc2c(=O)n1Cc1ccc(-c2ccc(OC)cc2)cc1 1331504 JUXUEPMSZBBXOB-UHFFFAOYSA-N 467.569 5.421 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccc(C)cc2)cc1 1331655 RHQNOZAIABLGNZ-NDEPHWFRSA-N 484.621 5.699 0 40 JKAB Cc1ccc(NC(=O)COc2cc(C)c3c(c2)O[C@@]2(C[C@H]3c3ccccc3)CC(C)(C)NC(=O)N2)cc1 1421139 NSKFHYMJWKTHIO-NGQVCNFZSA-N 499.611 5.413 0 40 JKAB CCCc1ccc(C(=O)c2ccccc2)cc1OS(=O)(=O)c1ccc(Br)cc1 1575622 HXWGBZBMZUSWOH-UHFFFAOYSA-N 459.361 5.400 0 40 JKAB CCCCCOc1ccc(-n2sc3c(c2=S)-c2cc(C)c(C)c4c2N(C(=O)C4=O)C3(C)C)cc1 2373695 GPBSAYDZVXYSPU-UHFFFAOYSA-N 492.666 6.899 0 40 JKAB COc1ccc([C@@H](Nc2ccccc2)[P@@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)cc1 2373966 LFBBNQVVNHIPFV-IEWVHIKDSA-N 452.535 6.148 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1 2442690 DSLFBARDWJDKNM-QGZVFWFLSA-N 481.021 6.484 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCC(Cc5ccccc5)CC4)ncnc32)cc1Cl 2714890 XSCHMAGSSDZETP-UHFFFAOYSA-N 493.054 7.508 0 40 JKAB Cc1sc2ncnc(SC(c3ccccc3)c3ccccc3)c2c1-c1ccc(Cl)cc1 2889107 ZQIDAXCRCFSZJZ-UHFFFAOYSA-N 459.039 8.202 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1ccc(Cl)c(Cl)c1 3134846 FGXSRVXQSHHLSO-UHFFFAOYSA-N 458.867 6.984 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Nc2ccccc2)cc1)c1ccccc1 3187820 DOCUOWBFRXPYGV-UHFFFAOYSA-N 467.554 5.918 0 40 JKAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC1CCCCCC1 3228980 ONPRDRNUCPJFGG-SAPNQHFASA-N 477.992 5.588 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)COc1ccc(Nc2ccccc2)cc1)c1ccccc1 3333439 DLZOOERSQGJIDS-OAQYLSRUSA-N 465.553 5.939 0 40 JKAB FC(F)(F)c1cccc(CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)c1 3361774 VXEWAKCYTSHXCC-GOSISDBHSA-N 453.917 6.089 0 40 JKAB O=C(c1ccccc1)c1ccc(Oc2ccc(Cl)cc2NC(=O)[C@H]2CC2(Cl)Cl)cc1 3409840 ZYPXMMJWGHYCFF-GOSISDBHSA-N 460.744 6.496 0 40 JKAB CC(C)CN(CC(C)C)C(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3 3441102 SXUHVNNHRMMDAW-UHFFFAOYSA-N 489.751 6.075 0 40 JKAB O=C(Nc1ccccc1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(OC(F)(F)F)cc3)ccc(=O)n1C2 4237449 BMPYHWHHLVTEDH-FUHWJXTLSA-N 469.463 5.065 0 40 JKAB biogenic,in-vitro CCOc1ccc(NC(=O)CSc2nc3ccc(NC(=O)/C=C/c4ccccc4)cc3s2)cc1 8445218 YAMNEHJKXTYVBH-OVCLIPMQSA-N 489.622 6.078 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4Cc5[nH]c6ccccc6c5C[C@]4(C)[C@@H]3CC[C@]12C 8615751 UJPMSSIEJPGKGY-WUQUDHLISA-N 459.762 9.204 0 40 JKAB COc1ccc(CNC(=O)[C@@H](C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 8703864 PBMLKHCYTYSVTC-MRXNPFEDSA-N 471.026 5.519 0 40 JKAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3cc(C)ccc3C)C2)nc2ccccc21 8752993 CHBFBGBZWLVWOB-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB CSc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3cccc(C)c3)CC2=O)c1 8758213 ODVMGBWYFSRMGZ-FQEVSTJZSA-N 457.599 5.666 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)CN(CCc4ccc(F)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789089 WKBGQEFYWFYYHD-FKAPRUDGSA-N 495.598 5.144 0 40 JKAB biogenic COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1OC 8831827 RJHKLIULKSYKOQ-UHFFFAOYSA-N 459.354 6.540 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)cc1Br 8899146 VEJSHOBOYNIKOK-UHFFFAOYSA-N 492.156 6.825 0 40 JKAB COC(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)sc2c1 8904271 INZNWVKBOAUKAV-WEVVVXLNSA-N 473.337 6.302 0 40 JKAB COc1ccc2c(C)c(CC(=O)N3CC[C@@]4(O)CCCC[C@H]4[C@@H]3c3ccc(Cl)cc3)c(=O)oc2c1 8918067 ZIVBOHTZHJHXDY-WSHBGFIESA-N 496.003 5.201 0 40 JKAB biogenic C[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)c1)C(=O)c1ccccc1 8927893 MOYAGNGTQRBWKQ-NQCABUFKSA-N 481.548 5.188 0 40 JKAB C[C@@H]1CN(C(=O)Nc2cccc3ccccc23)[C@H](C)CN1C(=O)Nc1cccc2ccccc12 9034265 VNDKZERYEYBPJZ-WOJBJXKFSA-N 452.558 6.152 0 40 JKAB Cc1c(C)n(Cc2ccccn2)c2ncn3nc(CSc4nc5ccccc5s4)nc3c12 9060715 XBSYAPACXFJLPX-UHFFFAOYSA-N 457.588 5.041 0 40 JKAB COc1cc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccc(C)cc1 9111541 KFUDNAXJTAETCQ-YRIRERNBSA-N 468.597 5.610 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@@H](C)C3)cc21 9119082 OIDJEHIZSASHFQ-BGYRXZFFSA-N 484.637 5.564 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)c1c(ncn3nc(COc4ccccc4)nc13)O2 9158067 RXJSXWFOJLVMNF-RUZDIDTESA-N 486.535 5.483 0 40 JKAB Cc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@H]3c1ccco1 9237142 OTYNJGVCRZGSSL-JOCHJYFZSA-N 460.497 5.473 0 40 JKAB C[C@@H](OC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)c1ccc(Br)cc1 9244835 FLMUFWOIUYXMNW-CQSZACIVSA-N 481.433 5.511 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 9282704 ALOAWWIQBKOZKW-UHFFFAOYSA-N 459.310 5.487 0 40 JKAB COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 9291132 XXABJDWWKJLUQA-VSKRKVRLSA-N 469.324 5.053 0 40 JKAB Cc1ccc(NC[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)cc1 9309985 LIHAMNDRZZTZLN-GDLZYMKVSA-N 482.627 7.910 0 40 JKAB Cc1ccc(C2=NN(C(=O)c3ccccc3Br)[C@H](c3ccc(Cl)cc3)C2)cc1 9332886 XIJDYBHUNCXILN-QFIPXVFZSA-N 453.767 6.402 0 40 JKAB O=C(Nc1cc(Br)ccc1C(=O)c1ccccc1)c1ccc(Oc2ccccc2)cc1 9354682 IKPRTTLDUIYDHK-UHFFFAOYSA-N 472.338 6.725 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)c1 9427148 SGJHFRXENCHQFF-UHFFFAOYSA-N 489.622 5.801 0 40 JKAB CCCC1CCC(c2ccc(-c3noc(-c4cc(-c5ccncc5)nc5ccccc45)n3)cc2)CC1 9435168 UEPPOLRMCWXWRM-UHFFFAOYSA-N 474.608 8.088 0 40 JKAB CCOc1cc(C(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc(OCC)c1OCC 9457179 DCYHZSRSIUSGGI-UHFFFAOYSA-N 494.554 5.250 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1 9469249 YNOIJYMWQJMGEJ-UHFFFAOYSA-N 487.604 5.042 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4c(Cl)cccc4Cl)n4ncnc4c23)CO1 9479229 WSSNALUPLAUZFL-UHFFFAOYSA-N 451.404 5.789 0 40 JKAB COc1ccc(-n2c(SCc3nc4ccccc4s3)nnc2[C@@H](C)N2CCCCC2)cc1 9547338 GYDPEFXJWMQAEF-QGZVFWFLSA-N 465.648 5.725 0 40 JKAB CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)s1 9593435 HQRAAQXXOQLIHH-GOSISDBHSA-N 455.898 5.139 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3ccc(F)cc3)c3cc(Br)ccc32)c1 9614481 HMKWERWEJIKGML-RUZDIDTESA-N 482.349 5.212 0 40 JKAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nc(-c4cccs4)c(-c4cccs4)[nH]3)nc2c1 9635235 JGAUFTOSNFMDIL-UHFFFAOYSA-N 480.596 5.182 0 40 JKAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N(c1ccccc1)c1nc2ccccc2s1 9670489 AVSFATGFCFWXLQ-UHFFFAOYSA-N 477.611 5.062 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3Cl)nc(SCc3cccc(F)c3)c1C2 9673588 BZAWSJFVKGOIRM-UHFFFAOYSA-N 479.964 6.121 0 40 JKAB CCc1ccc(NC(=O)[C@@H](CC)Sc2nc3ncccc3c(=O)n2Cc2ccc(F)cc2)cc1 9830320 YZVXAHZAZPAABX-JOCHJYFZSA-N 476.577 5.051 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2cccc(Cl)c2)cc1 10111854 WNXGTZDNCYPJNW-HXUWFJFHSA-N 499.076 6.019 0 40 JKAB CC(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(Br)cc3s2)cc1 10187645 KZKHCQCCBJHTSM-UHFFFAOYSA-N 466.360 5.503 0 40 JKAB COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccc2)c2nc3ccc(F)cc3s2)cc1 10218831 YMFUIIXADFFDHE-UHFFFAOYSA-N 498.601 5.231 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 10334262 WGKFVSLIPDMCPT-UHFFFAOYSA-N 498.576 5.001 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)O[C@@]4(C)CCC[C@@](C)(CCC=C(C)C)O[C@@]34C)c2c1 12363899 BUTUMPYYCCFCIX-KWXIBIRDSA-N 454.611 6.352 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCC[C@@H]4c4cccnc4)c3n2)c1 12371609 WQLJKJKNEDYOHE-OAQYLSRUSA-N 481.478 5.186 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc2c(C)nn(CC(C)C)c2s1 12481669 BTXXJRRUKRFRHC-UHFFFAOYSA-N 467.422 5.470 0 40 JKAB CCc1noc([C@@H](C)Sc2nnc(-c3ccccc3Cl)n2-c2cccc(C(F)(F)F)c2)n1 12521503 WXJAYYZOODZGSU-GFCCVEGCSA-N 479.915 6.405 0 40 JKAB CCOc1ccc(C2=NC[C@@H](CSc3nnc(-c4ccccc4)n3-c3ccccc3)S2)cc1 12549898 AXVJSPGVWIBVQQ-QHCPKHFHSA-N 472.639 5.987 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccnn2Cc2ccc(C(F)(F)F)cc2)cc1OC 12599049 RLCZCQRMGJYZRJ-UHFFFAOYSA-N 498.299 5.372 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1ccc(-n2ccnc2)nc1 12602664 ONEQJZCPTFBXTA-UHFFFAOYSA-N 468.948 5.046 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 12621106 SMPCPMGCBYJKAA-UHFFFAOYSA-N 498.867 6.611 0 40 JKAB CC1CCN(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2-c2ccccc2)CC1 12625056 LNTNROOHAPNBCS-UHFFFAOYSA-N 475.639 5.465 0 40 JKAB COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1Cl 12711032 BTJSUOJHRQEQDF-UHFFFAOYSA-N 491.931 5.153 0 40 JKAB O=C(CCC(=O)N1CCc2sccc2[C@H]1c1cccs1)c1ccc2c(c1)OCCCO2 12973031 NVINROLEKCKNHI-DEOSSOPVSA-N 453.585 5.108 0 40 JKAB O=C(CSc1nc2ccccc2o1)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 13098482 LOPZBVIOTQFJQB-LJQANCHMSA-N 495.944 5.087 0 40 JKAB CC[C@@H](c1nnc(SCc2nc(-c3cccc(Cl)c3)no2)n1Cc1ccccc1)N(C)C 13112321 DAIGLONTXLCBIH-IBGZPJMESA-N 469.014 5.335 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)NCCc1cccs1 13112893 SAZDTBIYZISKQS-UHFFFAOYSA-N 469.035 5.159 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(-c3nc4cc(Cl)ccc4n3Cc3ccccc3)o2)cc1 13129286 CZDBKCWKIWCYTH-UHFFFAOYSA-N 456.929 6.842 0 40 JKAB Cc1cc(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c(C)n1C[C@H]1CCCO1 13145380 TWZABGYUOCLZRZ-JOCHJYFZSA-N 487.552 5.649 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498441 GOMZEEIELXCYQS-MUUNZHRXSA-N 498.675 5.634 0 40 JKAB CC(C)(C)c1ccc(C(=O)N(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)Cc2cccs2)cc1 13502655 SUHVCFYLTLAYOB-UHFFFAOYSA-N 491.682 6.065 0 40 JKAB O=C(Nc1ccc(Br)cn1)c1cc2nccc(-c3cc(Cl)cc(Cl)c3)n2n1 13644912 DTCOJMSPXMMGMD-UHFFFAOYSA-N 463.122 5.113 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3O)nc2c1 14275087 WZCPLTJVMLTYLG-WUXMJOGZSA-N 477.973 5.943 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 14412452 JJPAAFPRQZINPP-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)ccc1Cl 14413234 PDGDLOHQKBSBFL-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB COc1ccc(-c2cc(-c3sc4nc(C)cc(C)c4c3NC(=O)c3ccccc3)on2)cc1 15107986 APWYHOBDZGTJCI-UHFFFAOYSA-N 455.539 6.496 0 40 JKAB Clc1ccc(/N=c2\scc(-c3ccc(Cl)c(Cl)c3)n2CCCN2CCOCC2)cc1 15304109 PMIDWNRRMXJFQS-ROMGYVFFSA-N 482.864 6.132 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1OC 15932273 PXBWOZAQIUKVDR-YKSBVNFPSA-N 465.347 5.709 0 40 JKAB CCOC(=O)[C@H]1CCCN(Cn2nc(-c3ccc(OC)cc3)n(-c3ccccc3C(C)C)c2=S)C1 15979780 WGRBWDOYKYLLSA-NRFANRHFSA-N 494.661 5.435 0 40 JKAB O=C(NC1CCCCC1)N1CCC(CCCC2CCN(C(=O)NC3CCCCC3)CC2)CC1 16137819 AQGAVIVMXPVZIE-UHFFFAOYSA-N 460.707 5.665 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc(N(C(=O)Nc3ccc(C)cc3)c3ccccc3)cc2)cc1 16293102 AAVKUFBMNRBGAK-UHFFFAOYSA-N 450.542 7.318 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(-c3ccccc3-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)o2)cc1 16323299 KUTSBVGFFLVYDY-UHFFFAOYSA-N 478.596 7.716 0 40 JKAB S=C(Nc1ccccc1)Nc1ccc(Sc2ccc(NC(=S)Nc3ccccc3)cc2)cc1 16490029 FPTKXPWBWXVTJC-UHFFFAOYSA-N 486.691 7.456 0 40 JKAB C[C@H](NCCCCCCCCCCN[C@H](C)[C@@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1 16576232 FLUZEKUQBMOUMU-NKHHQPSRSA-N 496.692 5.743 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C)cc2)N=C(Nc2nc3ccccc3o2)N1 16776776 UEGAAUZDCZZMRV-XMMPIXPASA-N 451.530 5.470 0 40 JKAB COc1ccc(C(=O)Oc2ccc([C@@H]3NC(=O)c4c(sc5c4CC[C@H](C(C)(C)C)C5)N3)cc2)cc1 17086037 SQQDYUWMJZJGNC-MHECFPHRSA-N 490.625 5.981 0 40 JKAB CCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(-c2cc(OC)cc(OC)c2)o1 17727293 KNOCDFSTPQPFKB-UHFFFAOYSA-N 474.535 5.577 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](CC(C)C)c3ccccc3)cc2C)cc1 20489911 WROHESRYQDPEJU-VWLOTQADSA-N 450.604 5.621 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)cc1 20611050 FLPVIHGKNGEJSX-FQEVSTJZSA-N 471.605 6.005 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(OCCC)cc2)n2c1nc1ccccc12 20675847 YSEISVKWHOMFSO-BJKOFHAPSA-N 463.578 5.131 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)CSc4ccc(Cl)cc4)cc3n2)cc1 22716760 SIVHQWFPQYJKDY-UHFFFAOYSA-N 480.037 5.959 0 40 JKAB Cc1cccc(-c2nn(-c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)c(-c3cccc(C)c3)c2C)c1 22746331 ZJIJLUACCCFMHM-UHFFFAOYSA-N 488.517 6.341 0 40 JKAB Fc1ccc(CNc2nnc(SCc3nnc(-c4ccc(Br)cc4)o3)s2)cc1 23982795 INJIKKOFODSVBK-UHFFFAOYSA-N 478.372 5.394 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nc3ccccc3c2=O)c1 27525923 YBQPEMBKLVHEJD-UHFFFAOYSA-N 451.551 5.578 0 40 JKAB CC(C)c1ccc(S(=O)(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)cc1 28049224 OVZIFPJBWSBFQB-UHFFFAOYSA-N 473.664 5.226 0 40 JKAB CCCCOc1ccc(NC(=O)c2cc(=O)c3cc(Br)ccc3o2)c2cccnc12 32622557 QUUNZMFYABRJAD-UHFFFAOYSA-N 467.319 5.535 0 40 JKAB Cc1sc2nc(/C(=C/c3cccc(OCc4ccccc4)c3)C(=O)N3CCCC3)[nH]c(=O)c2c1C 33497045 LTKMAYUWYJIISN-KQWNVCNZSA-N 485.609 5.343 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccc(F)cc1Cl 38693508 URGXLYXNBCIAQZ-UHFFFAOYSA-N 462.905 5.012 0 40 JKAB Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)CC2)cc1 39772511 OIMWZGAWSMNONB-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB COc1cccc(-c2cc(O)nc(SCc3nc(-c4ccc(F)c(Br)c4)no3)n2)c1 44169529 FRDDCJZRBKGCTP-UHFFFAOYSA-N 489.326 5.102 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CC=C(c4ccc(F)cc4)CC3)cc12 57589856 VVFQUVKEVKJLMA-HHHXNRCGSA-N 498.606 5.264 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1 67216764 SSVHIPPYIYBJKE-UHFFFAOYSA-N 495.935 5.850 0 40 JKAB Cc1c(-c2nc(-c3cccc(Cl)c3)no2)oc2ccc(S(=O)(=O)Nc3ccccc3)cc12 71761921 AEEVXARYZQKORI-UHFFFAOYSA-N 465.918 5.912 0 40 JKAB O=C(O)CN(Cc1ccc(OCc2ccccc2)cc1)CC(c1ccccc1)c1ccccc1 73633168 BXLVQWNGBRIDQY-UHFFFAOYSA-N 451.566 5.984 0 40 JKAB CC(C)(O)c1ccccc1CC[C@H](O)c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1 80856448 ZSHIDKYITZZTLA-HBZAZXRSSA-N 458.001 6.952 0 40 JKAB CS(=O)(=O)c1ccc(Oc2ccc(NC(=O)CCCc3nc4ccccc4s3)cc2)cc1 95959457 KOHDDURGPMFZHC-UHFFFAOYSA-N 466.584 5.454 0 40 JKAB CC(C)(C)OC(=O)c1c(N)cc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)O 96900099 GIMFMNIAQVMBHJ-UHFFFAOYSA-N 474.513 5.283 0 40 JKAB CC(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@@H]3[C@H]2CC[C@@](C)(C(=O)O)C2(C)C)cc1 101894586 CSCRORLZNMBXCM-COVQPCOOSA-N 472.589 5.547 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)n2[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C 102255160 BTJUTZICNJONCN-CADBVGFASA-N 496.633 5.632 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@H]1c1ccco1 102881188 FMZQDICXRWIODI-WTYVLRPYSA-N 454.570 7.147 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102958150 OAWGIORAXWUGLV-GPINWOSQSA-N 467.418 5.349 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Nc5nnc(SCc6ccccc6F)s5)(C4)C2)C3)cc1 102982084 OKHZTDFCPAEKDF-HFCJMSRESA-N 493.673 6.755 0 40 JKAB CCOc1ccccc1[C@H]1CC2=Nc3ccccc3N(C(C)=O)[C@@H](c3ccc(OC)cc3)C2=C(O)C1 103871060 GOPFOEVSIFRUTN-JRPXNJEYSA-N 482.580 6.664 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccc(F)cc1 106685104 CXEIMAIGSGOMIG-QRVIBDJDSA-N 483.948 6.303 0 40 JKAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1 106712130 BVBIVIJAHRIBIY-ZDLGFXPLSA-N 466.342 5.172 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccccc1Br 107741859 PFYNUDXXWUOFPG-UHFFFAOYSA-N 452.805 5.220 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC 107891802 YKMXYTHIZNGXSJ-UHFFFAOYSA-N 456.336 6.291 0 40 JKAB CCOc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4ccc(C)c(C)c4)o3)sc2c1 108231126 IDWNZCAQRUBKTF-UHFFFAOYSA-N 451.573 5.699 0 40 JKAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1cccc2ccccc12 138610939 HSOAQNSBADYYTA-UHFFFAOYSA-N 483.362 5.065 0 40 JKAB CSc1cccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 140751485 NEYKVSXUZZOKIH-UHFFFAOYSA-N 475.035 5.513 0 40 JKAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NC(C)(C)C)c1 222740847 IDCYXPWWFFJRFT-NRFANRHFSA-N 485.628 5.221 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCSc1ccc(Cl)cc1 223029714 VJEWBEGAXWIXOS-MRXNPFEDSA-N 497.886 5.528 0 40 JKAB COCc1nn2c(ncc3c(=O)n([C@H]4CCC[C@@H](C)[C@@H]4C)ccc32)c1-c1ccc(Cl)cc1 223063283 YMBRWFYKKFJGLL-XFQAVAEZSA-N 450.970 5.508 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](CC(C)C)c2ccc(OC)cc2)cc1 223197389 GUOJBCBCIZNGSD-FDJRJZQMSA-N 478.614 5.440 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223403486 UVSZDKJBGDWULB-FQEVSTJZSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)C)cc1 223472807 DKTUUAAQUJMHLL-HVNZXBJASA-N 498.711 6.606 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)c1 223478183 XCRKGBCCFPXCLD-GOTSBHOMSA-N 490.972 5.261 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223597529 FSAMXWCMYQUHFS-LVXARBLLSA-N 479.020 5.274 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 223652128 DTKMQPNVYQDTSS-FNZWTVRRSA-N 481.011 5.576 0 40 JKAB Cc1cc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)ncc1Br 223996631 DUZFKJRBVMBMAC-UHFFFAOYSA-N 452.849 5.994 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 224144377 WCLFUDMCRVLLQV-MUUNZHRXSA-N 488.697 5.785 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224228856 IPDVGVKPUYNASR-FQEVSTJZSA-N 457.058 5.760 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 224233140 IUXTZWHDYVEWBL-XMMPIXPASA-N 456.627 5.234 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 224273396 DMAYRLPXWLXLQR-RUZDIDTESA-N 452.664 5.485 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224316972 WHWFKUSLVLNYHM-IBGZPJMESA-N 495.516 6.033 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1CSc1ccc(C)cc1 224666593 BBSXYMNEINFPGV-UHFFFAOYSA-N 476.642 5.657 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccn(C(C)(C)C)c3)cc2)cc1 224700642 AQRBWDIPCQNMFB-KAYWLYCHSA-N 482.653 6.916 0 40 JKAB COc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224848747 BTCUWSCHVAJRNV-KRWDZBQOSA-N 493.431 5.247 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224867367 RZGMQMVAPPBDNC-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1 224881679 DDHGCIKZZQAGIB-OAHLLOKOSA-N 487.880 6.073 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4ccc(F)cc4)CC3)o2)c1 224903135 ZGMOPUMSQKSJHU-UHFFFAOYSA-N 457.505 5.119 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1 224907692 FHSWFRUTRJFWDN-OAQYLSRUSA-N 474.667 5.386 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224940547 KBMMCZXRWVHNKT-QFIPXVFZSA-N 465.421 5.124 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 225033589 JTOMMLWQOWTEQR-RUZDIDTESA-N 450.623 5.445 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccccc2)N1CCCNc1ccccc1 225050375 SOFAKBQQDZIPLR-IZZNHLLZSA-N 453.615 5.347 0 40 JKAB O=C(c1ccc(-c2nc3ccccc3[nH]2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225258381 QFLRCMDPZMWUPP-UHFFFAOYSA-N 472.592 5.777 0 40 JKAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3cccc(OC)c3)ccc21 225405591 JYLSUJYFLSBGDO-UHFFFAOYSA-N 486.977 5.241 0 40 JKAB O=C(COc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1)N1CCCCC1 225553345 INJHYLDUFYIAKO-UHFFFAOYSA-N 454.998 5.572 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Br)cc1 225556451 SZUJTYOOIRTLPU-MRXNPFEDSA-N 497.886 5.278 0 40 JKAB COc1cc(CNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc(OC)c1OC 225573883 QPNLMUHLILYYBG-UHFFFAOYSA-N 492.641 5.728 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 225587429 ORCPMSBYBKQHSC-AUSIDOKSSA-N 461.071 5.604 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 225635612 REMIJEVFPJXTJN-NLFFAJNJSA-N 457.058 6.118 0 40 JKAB O=C1N[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C/c1ccc(Cl)cc1 254394162 FOVMWFZSKBFUCP-VECRHWGFSA-N 459.958 5.399 0 40 JKAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCC2(CC1)C[C@@H](Oc1ccccc1)CO2 257236496 HCLKQMJANDEBLD-AREMUKBSSA-N 461.533 5.247 0 40 JKAB O=C(O)c1cc(Br)cc(Br)c1OCc1ccc(Br)cc1 312337712 VJUFGQKQTKFTFB-UHFFFAOYSA-N 464.935 5.251 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408535336 VZBRPMAJILCLJG-KRWDZBQOSA-N 463.386 5.186 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2)c(C)c1 408552261 KVFNKHRGACILQN-HNNXBMFYSA-N 489.852 5.611 0 40 JKAB Clc1ccc(OCc2cccc3ccccc23)c(CNc2ccc(Br)c(Cl)c2)c1 408560294 YOGXESZBBAAZES-UHFFFAOYSA-N 487.224 8.100 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)c1ccccc1 408560438 OZKTXDBNZWTEJB-UHFFFAOYSA-N 498.910 5.811 0 40 JKAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 408561020 VEOFLWYDIYWRLO-UHFFFAOYSA-N 471.413 6.080 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1 408576910 YULADBOLFRTGSO-FYWRMAATSA-N 481.602 6.750 0 40 JKAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1OC 408585730 IUKKZLZONDFHFW-UHFFFAOYSA-N 476.938 5.510 0 40 JKAB CCCOc1c(Br)cc(CNc2ccc(Br)cc2C)cc1OCC 408614093 YGAPYDNOXSWKMI-UHFFFAOYSA-N 457.206 6.320 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(Br)cc2C(C)C)cc1OC 408622381 PXZUYSXAAXKNIV-UHFFFAOYSA-N 471.189 5.995 0 40 JKAB Cc1ccc(CNS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 408626268 VPSGWNSNQONKOT-UHFFFAOYSA-N 462.493 5.053 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 408627940 RSUDCCNSIQQCNA-NRFANRHFSA-N 480.895 5.978 0 40 JKAB CCn1c(S/C(=C\c2ccc(OC(C)C)c3ccccc23)C(=O)O)nnc1-c1ccc(Cl)cc1 408634020 RBJZJTHJUAGHEF-HAHDFKILSA-N 494.016 6.777 0 40 JKAB Cc1cccc2c(/C=C(\Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)O)c(-c3ccccc3)[nH]c12 408634751 TXNCKLRLDDHLHS-STZFKDTASA-N 486.984 6.800 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)cc1Cl 408637728 AWUQEULZLKRQQY-LJQANCHMSA-N 477.004 6.730 0 40 JKAB O=C(Nc1ccc(Br)cc1F)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 408677758 RGZMSKVPXASJOA-UHFFFAOYSA-N 455.258 5.468 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 408696321 ZSRQSPTYEWMPEB-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(Cl)cc2)cc1Cl 408698866 SKFHHHIEGKXOIW-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccccc2)c1 408699388 WPJSSDSHMWCPSN-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1sc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Oc2ccccc2)nc1-c1ccccc1 408738657 UDNOOZBJSRSHPB-DEOSSOPVSA-N 496.592 5.938 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)cc3s2)c1 408751142 WYYMNGAUEMUUNK-MSOLQXFVSA-N 486.615 5.435 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 408969799 UVXOHRHHHLBRCE-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc2ccccc12 409029337 ZKRQLSQSMVZSRQ-UHFFFAOYSA-N 485.392 5.981 0 40 JKAB O=C1Nc2ccccc2S/C1=C\c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 409094801 GFAITJQIFWEGDV-ANYBSYGZSA-N 470.597 7.897 0 40 JKAB COc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc(Cl)c1OCc1ccccc1F 409115978 KLJNOFFAWYGKMB-MTJSOVHGSA-N 465.952 6.610 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(CC(=O)N3CCCCCC3)c12 409135749 SCXLBVRUPPSRBK-ULJHMMPZSA-N 487.625 5.847 0 40 JKAB Cc1ccccc1OCc1nn(CC(=O)N2c3ccccc3Sc3ccccc32)c(=S)o1 409163264 ONIGUBLZYVSGFQ-UHFFFAOYSA-N 461.568 5.923 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(C(=O)O[C@@H](C(=O)c3ccc(C)c(C)c3)c3ccccc3)cc2)cc1 409174873 WROUPPCHXZTSHV-GDLZYMKVSA-N 477.560 6.645 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3c(OCc4ccc(Cl)cc4)ccc4ccccc34)C2=O)cc1 409241556 OLDVQPFSKAXERD-WGOQTCKBSA-N 482.967 6.474 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCC(=O)Nc1ccccc1 409248499 DMCJCQPEUKJZBV-UHFFFAOYSA-N 483.406 6.094 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409342763 HHXYTXIVCXHNPT-UHFFFAOYSA-N 497.020 5.731 0 40 JKAB Cn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1cc2ccccc2o1 409351554 WWKOKWDXPXWNRT-UHFFFAOYSA-N 467.765 5.919 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cc2cc(Br)ccc2o1 409358783 LYEQAWYXGMGUNT-UHFFFAOYSA-N 485.407 5.821 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)o1 409365107 XLVNGKPZAWURSV-NHDPSOOVSA-N 481.913 5.526 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2cccc(F)c2)c(OCC)c1 409370312 ORPVEAGIBVPGNS-QHCPKHFHSA-N 468.550 5.571 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3c(OC(C)C)ccc4ccccc34)C2=O)c(C)c1 409374205 KTPVKSVOIXXLJX-ZVHZXABRSA-N 488.609 6.227 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2Cl)cc1 409411595 XQIAFBUOTMRCKL-UHFFFAOYSA-N 467.056 5.245 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(F)cc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643551274 YSTRTRCOBXLHAS-VWNXMTODSA-N 456.533 5.053 0 40 JKAB O=C1C[C@@H]2CCN(C(=O)Nc3cccnc3)C[C@@H]2CCOc2ccc(-c3ccccc3)cc2N1 1534646090 BJJQXARBEJRZHD-VXKWHMMOSA-N 456.546 5.030 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC3CCCC3)Cc3ccccc31)N2CCC(C)C 2037943013 XUUZSRFYVIXGRW-SXOMAYOGSA-N 481.725 6.011 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc(Cl)c(Cl)c1 900413 NVHZFPPVYFNMJD-UHFFFAOYSA-N 464.321 6.262 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2Cl)n1-c1ccc(C)cc1 900763 JNYUSTMLYVRUOC-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB O=C1N[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 955983 LCFQAVXMORLZAL-LQWHRVPQSA-N 499.272 5.357 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccccc2F)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 1354065 ATRHVBLCOILBBC-AREMUKBSSA-N 492.572 5.118 0 40 JKAB Cc1ccc2cc(CN(Cc3cccnc3)C(=O)c3sc4ccccc4c3Cl)c(=O)[nH]c2c1C 1359457 SIMLIKREIFEPKX-UHFFFAOYSA-N 488.012 6.251 0 40 JKAB COC(=O)c1c(NC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)sc(C)c1-c1ccccc1 1980013 WXWGNGNDGFSIAD-HXUWFJFHSA-N 490.581 5.160 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)sc2c1CCCCC2 2081433 YBHOGPAZTNJDFS-UHFFFAOYSA-N 474.582 6.643 0 40 JKAB Cc1cccc(C)c1NC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc2c1CCCCC2 2190956 UUDDTWAZOWKVAQ-UHFFFAOYSA-N 474.670 7.436 0 40 JKAB COc1cccc(NC(=O)c2c(-c3ccccc3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)c1 2219146 HNZPYCAHMJQWPC-UHFFFAOYSA-N 475.592 6.980 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)n2nc(SC)nc2N3)cc1 2253881 RJBADEQSUJZXML-BJKOFHAPSA-N 472.545 5.708 0 40 JKAB O=c1/c(=C/c2ccc(-c3ccc(Cl)cc3)o2)sc2nc(-c3ccccc3Br)nn12 2264347 RANRTBSOAAJOCO-WQRHYEAKSA-N 484.762 5.042 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2c(C)cccc2C(C)(C)C)cc1 2340514 XZMHFMGUDVYCKL-UHFFFAOYSA-N 456.586 6.147 0 40 JKAB COc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)NC2CCCCC2)CCCC3)cc1 2413405 JWMHNPDJTINLGV-UHFFFAOYSA-N 467.613 6.482 0 40 JKAB COc1ccccc1-c1c(C)nc(N)nc1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1O 2440765 KFLDJEMWXSJWOC-UHFFFAOYSA-N 482.367 6.301 0 40 JKAB biogenic COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCCCC4)c(Cl)c3N2)cc1OC 2475893 SYGTWAUQXVWOFG-YOEHRIQHSA-N 486.922 5.230 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2ccccc2Cl)N2CCC(C)CC2)c1C 2546508 NUZYGFCEAUPIKH-XMMPIXPASA-N 453.051 7.092 0 40 JKAB O=C(/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N[C@@H]1CCCc2ccccc21 2621962 UOFHOQADJJMJLQ-AKXFXYSNSA-N 466.990 5.348 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1S[C@H](C)C(=O)c1ccc(C(C)(C)C)cc1 2643287 RFQZLGAWQJFCTI-MRXNPFEDSA-N 496.727 6.861 0 40 JKAB COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2cccs2)c1 2722597 LQIYEMVOJSBPRC-UHFFFAOYSA-N 495.670 6.005 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2sc3cc(C)ccc3c2Cl)c(C(=O)OCC)c1C 2741470 PWNHHGPMSVXZBL-UHFFFAOYSA-N 465.980 5.839 0 40 JKAB O=C(CCn1c(SCc2ccccc2Cl)nc2ccccc2c1=O)NC1CCCCC1 2972020 ZCYGVFZDYVMMAN-UHFFFAOYSA-N 456.011 5.181 0 40 JKAB CCOc1cc(C(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)cc(OCC)c1OCC 3183195 QJSXJVIZHBJNOV-UHFFFAOYSA-N 454.592 6.184 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)C3(c4ccc(F)cc4)CCCC3)ccc21 3226456 LNAMKMDAKUTPMP-UHFFFAOYSA-N 458.533 5.947 0 40 JKAB CCc1ccc(Nc2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)s2)cc1 3322372 YCCSYGIKXVEQHO-LBPRGKRZSA-N 469.661 5.559 0 40 JKAB CC(=O)c1ccc(N(C(=O)/C(=C/c2ccccc2)c2ccccc2)c2nc3ccccc3s2)cc1 3333395 LNYPGBUJMOGTOY-LHLOQNFPSA-N 474.585 7.404 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)cc(C)c1 3348474 LTRFAPBQWAPCLK-UHFFFAOYSA-N 459.571 5.132 0 40 JKAB Cc1nnc(S[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n1-c1ccccc1 3405830 XTKXXTCGKOGHQE-OAQYLSRUSA-N 468.504 6.067 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(C)n1C[C@H]1COc2ccccc2O1 3408200 AEHADRYENPPWOD-NRFANRHFSA-N 498.579 5.345 0 40 JKAB COc1ccccc1NC(=O)c1cc(SCC(=O)N(C)Cc2cccs2)nc2ccccc12 3413337 MFQOYMALWVFYOQ-UHFFFAOYSA-N 477.611 5.308 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Oc3ccc4c5c(c(=O)oc4c3)CCC5)cc12 3432490 CCJFJPGOEMPDDB-UHFFFAOYSA-N 476.941 5.863 0 40 JKAB COc1cccc(-n2c(SCc3cc(=O)oc4cc(C)ccc34)nc3ccccc3c2=O)c1 3514886 SJQYTGDDJXBCBW-UHFFFAOYSA-N 456.523 5.101 0 40 JKAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc(C)cs2)c1 3561983 IZGRERCGNAPQPT-UHFFFAOYSA-N 493.610 5.108 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1cccnc1Cl 4122092 KUVKOECFNHRWMI-UHFFFAOYSA-N 482.840 5.009 0 40 JKAB Cc1ccccc1Nc1c(-c2cc(Br)ccc2F)nc2ccc(Br)cn12 4793954 XTCBZZXVKYBWNY-UHFFFAOYSA-N 475.159 6.717 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)cc1 6245213 NAAJUPPVSILZTR-GOSISDBHSA-N 479.005 5.927 0 40 JKAB O=C(c1ccc(Br)cc1)[C@@H]1[C@H](c2ccccc2)[C@@]12C(=O)c1cccc3cccc2c13 8438825 SONHMVPVNIZQRC-NLJOTIRTSA-N 453.335 6.333 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc(Br)c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 8452899 GOKQVEOIHKKPNE-NJDAHSKKSA-N 483.749 5.154 0 40 JKAB CCc1ccc(CSc2nc(-c3ccccc3OC)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 8589174 IBBFLGNTKASSBT-UHFFFAOYSA-N 485.609 5.899 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 8682310 KRYDIKNFVCGMMN-OAQYLSRUSA-N 492.528 5.438 0 40 JKAB O[C@]1(C(F)(F)F)CC(c2ccc(Cl)cc2)=NN1c1nc(-c2ccc(Cl)cc2)cs1 8711494 KRKPPXIAKFEESL-SFHVURJKSA-N 458.292 5.982 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2)CN1c1cccc(C(F)(F)F)c1 8752942 LHMGPKFXEUAEAS-GOSISDBHSA-N 465.475 5.655 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2ccc(OC)cc2)CC1=O 8755396 YKZCHYMTNUGMFY-HSZRJFAPSA-N 483.612 5.987 0 40 JKAB CC[C@@H](C)c1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1 8768242 XEKGFEFNDTYUBV-GFCCVEGCSA-N 451.379 6.581 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nn3c(C)nnc3SCc3ccccc3)o2)cc1Cl 8896270 JZPPBBWAUCUGTL-UHFFFAOYSA-N 498.033 5.359 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(Cl)cc3)cc2)c(C)c1 8985814 PUSCRLHTFBIHGP-UHFFFAOYSA-N 475.035 5.879 0 40 JKAB Cc1ccc(N2CCN(CCc3nc4cc(NC(=O)c5ccccc5Cl)ccc4n3C)CC2)cc1 9123975 NZZXMAHUXYGYOS-UHFFFAOYSA-N 488.035 5.152 0 40 JKAB Cc1csc2nc(CSc3nnc(-c4ccccc4Cl)n3C3CCCC3)cc(=O)n12 9126307 HREMLXIHENEHPY-UHFFFAOYSA-N 458.012 5.384 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)cc1 9194642 ZCYRDRNHWWAZDR-UHFFFAOYSA-N 451.478 5.948 0 40 JKAB Clc1ccc(CSc2nnc(-c3ccc(I)cc3)o2)cc1Cl 9200223 XCTUHFHLROMRPS-UHFFFAOYSA-N 463.127 5.940 0 40 JKAB COc1cc(/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccccc1Cl 9209639 MZICVIUWRDVDHB-ZRZXULPWSA-N 489.015 5.955 0 40 JKAB CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3F)=NN12 9307084 FPWNSWGKKMQRKC-NRFANRHFSA-N 458.375 5.334 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2-c2cccc(C)c2)cc1 9309486 GOAZDCMBIXAOHG-UHFFFAOYSA-N 490.632 6.949 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1[C@H]1Nc2ccccc2C(=O)N1C[C@@H]1CCCO1 9339024 RYHUOPDWHQXKSS-ZTOMLWHTSA-N 494.595 5.353 0 40 JKAB Cc1ccc(CSc2cn(CCNC(=O)c3ccc(Cl)cc3Cl)c3ccccc23)cc1 9391948 GYSPZBNPXQTZTN-UHFFFAOYSA-N 469.437 6.979 0 40 JKAB CCCCc1ccc(NC(=O)CSc2cn(Cc3cc(C)ccc3C)c3ccccc23)cc1 9394425 CHSBJIGHKKUAPU-UHFFFAOYSA-N 456.655 7.380 0 40 JKAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 9426749 DRYZKTVYFHOHIQ-UHFFFAOYSA-N 498.823 5.170 0 40 JKAB Brc1cc(Br)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccncc1)O2 9462072 MRQQHZBKFCLAGA-TZIWHRDSSA-N 485.179 5.849 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(CNc3cccc(OC)c3)n2C2CCCCC2)cc1 9491092 SMNFSIJLXOGDPO-UHFFFAOYSA-N 479.650 5.697 0 40 JKAB Cc1nc2sccn2c1-c1nc(-c2ccccc2)c(C(=O)c2ccc3c(c2)NC(=O)CO3)s1 9492587 UNMODHFEFXZARR-UHFFFAOYSA-N 472.551 5.057 0 40 JKAB COc1cccc(-n2c(=O)c3ccccc3n3c(S[C@H](C)C(=O)c4cccc(Cl)c4)nnc23)c1 9495035 AQIWHYDNIONXJD-OAHLLOKOSA-N 490.972 5.059 0 40 JKAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 9790514 YRSPFOQBVDBSQR-GGXMVOPNSA-N 497.982 5.166 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccccc3OC)c3ccc(Cl)cc3c2=O)cc1 9856236 INRIYUHRBDJHPZ-UHFFFAOYSA-N 474.944 5.096 0 40 JKAB Cc1ccccc1C(=O)Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1 9858788 DHLJHZJQDMFWFV-UHFFFAOYSA-N 474.586 5.338 0 40 JKAB CC1=C(C(=O)NCc2ccccc2)[C@H](c2cccc(OCc3ccc(Cl)cc3)c2)n2ncnc2N1 9907023 JVUVWIVOHVODJZ-VWLOTQADSA-N 485.975 5.116 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)c1C 9960412 IFRWZEUXTJZXDX-UHFFFAOYSA-N 495.626 5.101 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc2C)cc1C 10112006 HZRWZTSAVRODGQ-OAQYLSRUSA-N 478.658 6.201 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3Sc3ccccc3)c2C)cc1 10359865 CLCUNYHXTJQCHK-UHFFFAOYSA-N 488.634 6.508 0 40 JKAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 11115602 DXNWZAJHPHYBPO-PMACEKPBSA-N 481.927 5.875 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n2)cc1 11852370 VAYHMMPJJBMBLQ-QZTJIDSGSA-N 499.658 5.128 0 40 JKAB CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(OCCC(C)C)c(OCC)c1 12062894 TXENQGYSMUTZIR-RUZDIDTESA-N 463.574 5.880 0 40 JKAB Cc1cccc(OCCCn2cc(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)c1C 12285407 FGAQASNETQTIPK-PKAZHMFMSA-N 479.605 5.498 0 40 JKAB O=C(c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc([C@H]2C[C@H]2C(=O)c2ccc(F)cc2)cc1 12338531 DQPSWZARSINVRR-UARRHKHWSA-N 463.346 6.561 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1 12565650 SEBGQANLBPKXPK-UHFFFAOYSA-N 465.600 5.112 0 40 JKAB O=C([C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1)N1CCCC1 12567257 WGWAJZGHTIEJBS-VWLOTQADSA-N 452.583 5.661 0 40 JKAB Cc1cccc(-n2c(SCc3cn4c(C)cccc4n3)nnc2-c2c[nH]c3ccccc23)c1 12624056 CZXHGJQBWASIKC-UHFFFAOYSA-N 450.571 5.972 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(Cl)s4)cs3)c2)C1 12653865 STGRLEWSYMSPIX-OKILXGFUSA-N 496.079 5.444 0 40 JKAB Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 12697926 IHEHKNWYZWESLX-UHFFFAOYSA-N 463.512 7.031 0 40 JKAB CC(C)(C)[C@]1(O)Cn2c(c(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)c3ccccc32)N1 12879212 UUXVBSALEDJKDO-XMMPIXPASA-N 451.979 5.606 0 40 JKAB CCc1cccc2c(C(=O)[C@@H](OC(=O)[C@H]3CC(=O)N(c4ccccc4OC)C3)c3ccccc3)c[nH]c12 13073684 VABGEABXZXNAKX-LGGPFLRQSA-N 496.563 5.259 0 40 JKAB O=C(Cc1ccc(F)cc1)OCC(=O)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 13095561 MCHIGPVDIFZMFE-GNJVGZGUSA-N 482.555 5.735 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)n2Cc2ccco2)c1 13112181 IGOIEYFQWIJBSN-UHFFFAOYSA-N 487.629 5.616 0 40 JKAB O=C([C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1)N1CCCCC1 13117746 JNBMGBKOEFXVGB-HSZRJFAPSA-N 483.037 5.691 0 40 JKAB Cc1ccc(CSc2nnc(NC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)s2)cc1 13141880 PLJDMHWDYSSTPN-GOSISDBHSA-N 487.050 5.283 0 40 JKAB COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccc2C(=O)O)[C@H]3c2ccc(OC)cc2)cc1 13145791 SRLCPUQDDJJIHT-AROLYGGHSA-N 496.563 5.839 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3ccc(Cl)cc3)c(C)nc2n1Cc1ccccc1OC 13509652 KYHAPPHUHMWPCP-UHFFFAOYSA-N 477.996 6.437 0 40 JKAB CCOC(=O)C1=NN(c2ccc(C)cc2)[C@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 13658406 ADOJYSZLMLWXAQ-MHZLTWQESA-N 470.598 5.870 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](C)Oc1ccccc1Cl 13870850 MNAAURWCYXSZDT-CQSZACIVSA-N 465.406 5.784 0 40 JKAB COc1cccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)Nc2ccc(Br)cc2)c1 13898977 OKTJXNPFVKHBAA-VYIQYICTSA-N 483.749 6.342 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(OC)c(OC)c1 14083504 BEYUVUAZUVIRTN-UHFFFAOYSA-N 467.378 5.020 0 40 JKAB COc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c2c1 14114751 TVNMZRLBDHEAAP-UHFFFAOYSA-N 471.601 5.165 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1 14270977 REQHYUKIZRCXBO-NYYWCZLTSA-N 465.941 5.048 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc1 14271373 ICFZYFZUKKPQIA-NTCAYCPXSA-N 468.578 6.110 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(OCc2ccccc2)cc1 14274150 JZMWZNYEIPPDKW-UHFFFAOYSA-N 479.561 6.201 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)cc1Cl 14275015 OWKCFVAEOSEFEK-UHFFFAOYSA-N 481.961 5.688 0 40 JKAB O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(-c2ccc(Cl)cc2Cl)o1 14275988 BPCAGQNORLASQJ-UHFFFAOYSA-N 493.721 7.052 0 40 JKAB Cc1ccc(-c2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2-c2ccccc2)cc1C 14406308 BUUGUGXYSHLMCS-UHFFFAOYSA-N 474.629 7.865 0 40 JKAB Cc1cccc(CSc2ncc(Sc3ccccc3)c(C(=O)NCc3ccccc3)n2)c1 15860644 YOCVFTQLPURMCC-UHFFFAOYSA-N 457.624 6.159 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1ccc(F)cc1 15947618 DMSSDKRHDFHYSA-FATZIPQQSA-N 480.561 6.059 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)/C=C/c4cc(Br)ccc4OC)c3)nn12 16162642 ZSMOKILDVDLQOV-JXMROGBWSA-N 498.406 5.147 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccccc4Cl)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 16216089 AOEOMIYDIBLDOG-JGZRHYTASA-N 497.978 5.781 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1-c1ccccc1 16842955 BEVXQSZHJFKVSM-UHFFFAOYSA-N 486.500 5.808 0 40 JKAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(Cl)s4)cs3)cc2)C1 17244755 CFBWPCGVSQVQIN-OKILXGFUSA-N 496.079 5.444 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CNCc3ccco3)sc3c2CC[C@H](C(C)(C)C)C3)c1 19908529 ZAEZIVBCGWJQNC-SFHVURJKSA-N 479.646 5.781 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 20105055 UMSFURPYSCBHKP-GOSISDBHSA-N 491.440 5.683 0 40 JKAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc(C(C)(C)C)cc1 20107904 AEZAWFGZNAISIG-SFHVURJKSA-N 477.070 5.057 0 40 JKAB O=C(c1ccc(CSc2ccccc2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20238851 MUHGABFKCJJTPG-UHFFFAOYSA-N 478.661 6.526 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NC4CCCCC4)cc3c2)cc1Cl 20448116 PBUICMPQJRAXHL-UHFFFAOYSA-N 493.050 5.451 0 40 JKAB O=S(=O)(c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1)N1CCc2ccccc21 20533716 UKJDWFVKQLPOKJ-UHFFFAOYSA-N 477.533 5.266 0 40 JKAB Cc1ccc2[nH]c(C(=O)N3CCN(c4ccccc4Cl)CC3)c(NC(=O)c3ccc(F)cc3)c2c1 21362080 RPBLKTWQVQABAM-UHFFFAOYSA-N 490.966 5.484 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CSCc3c(Cl)cccc3Cl)c2)cc1 22516654 NCRYWAWLCWXGFR-UHFFFAOYSA-N 486.464 7.394 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)cc1 22713293 XHQFVDCSIVVLTC-SFHVURJKSA-N 477.004 7.803 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cccc(Br)c4)cc3n2)cc1 22741257 XIKMLTYDABTTAC-UHFFFAOYSA-N 483.797 6.431 0 40 JKAB O=C(CSc1ccccc1C(=O)NCc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)OCO2 24759921 FUOYHQALYBEHIU-UHFFFAOYSA-N 488.487 5.095 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 27467232 IZHRNXCFYZERFF-UHFFFAOYSA-N 475.536 5.565 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)no2)cc1 27662636 IISGSXJUFNGWGP-UHFFFAOYSA-N 471.582 5.773 0 40 JKAB CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C 28646870 PQNTWKDHNSWVPU-OSWLCJEWSA-N 468.766 8.740 0 40 JKAB C[C@H](Sc1nnc(Nc2cccc(Br)c2)s1)c1nc(-c2ccco2)no1 29740300 MTTLDJNGSGVFPF-VIFPVBQESA-N 450.343 5.541 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)Cc1cn2ccccc2n1 32084573 QTGLQCPUCQMILB-UHFFFAOYSA-N 455.949 5.042 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C(C3CCCCC3)C[C@@]2(O)C(F)(F)F)cc1 32100810 DIVFFINKSWOGPY-AREMUKBSSA-N 488.550 5.811 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)c1 32101313 OFUPWNJQOZTULH-OAQYLSRUSA-N 499.327 5.147 0 40 JKAB COc1ccc(Cl)cc1NC(=O)Nc1c(C)nn(COc2cccc(C(F)(F)F)c2)c1C 32610732 QJWBPOZOUCFQSN-UHFFFAOYSA-N 468.863 5.861 0 40 JKAB CC(C)c1ccc(-c2ccc(SCc3nc(-c4ccc(Br)cc4)no3)nn2)cc1 33022125 VMHYKCWTNGJAHD-UHFFFAOYSA-N 467.392 6.372 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(Cl)cc3)CC2=O)cc1 33320849 IZZXLDZSOGXZDE-OFNKIYASSA-N 490.003 5.213 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1cccc(I)c1 33537930 WQDPUDGKNPRFOG-UHFFFAOYSA-N 461.686 5.428 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1cccc(Cl)c1N1CCCCC1 33616746 JNHYNNPNXQRDOT-ACCUITESSA-N 475.803 7.549 0 40 JKAB CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C 33777891 DXWJHPDIHRNYOK-HXUWFJFHSA-N 491.444 5.707 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1)c1ccc(OC)cc1 38755305 CUQNOOQMFUKGHQ-QFIPXVFZSA-N 472.994 5.339 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br 41091752 QSKGRQBPEHLWMV-UHFFFAOYSA-N 499.474 5.162 0 40 JKAB Cc1ccc(CSc2ncc(Cl)c(C(=O)NCCC(=O)Nc3ccc(C)c(C)c3)n2)cc1 41156850 KFWAHMTZTAVDGH-UHFFFAOYSA-N 469.010 5.106 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1cccc(Cl)c1)N1CCCC1 44087433 QLZCUHJZMRFLPU-UHFFFAOYSA-N 476.827 5.670 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3ccsc3c2=O)c1 57488287 HZDPAOCHJAECDM-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB O=C(Nc1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1)c1ccccc1F 59461293 IACQUCLTGBQZAC-UHFFFAOYSA-N 463.386 7.287 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)c(C)c1 64985479 HFXXSDVVPBARHZ-VWLOTQADSA-N 478.614 5.196 0 40 JKAB O=C(Nc1cccc2ccccc12)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985684 XWFNDWWWKVTWTD-DEOSSOPVSA-N 478.957 5.088 0 40 JKAB CCC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@H]2C1 70691798 JNKWUMSRMJDJAX-FRBGCJMWSA-N 470.694 6.675 0 40 JKAB biogenic CC[C@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 72215244 FRJUESRAUMFYPI-UGKGYDQZSA-N 473.639 5.456 0 40 JKAB Cc1ccc(Sc2oc(-c3ccc(C)cc3)nc2C(=O)Nc2nonc2-c2ccccc2)cc1 72238695 FSPRSJSXMJFZBB-UHFFFAOYSA-N 468.538 6.412 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2nc(-c3ccccc3)c(C)s2)c2ccccc2)cc1 96580063 ICMNLAXJRFIEHC-QHCPKHFHSA-N 491.638 5.475 0 40 JKAB O=S(=O)(Nc1ccc(F)cc1Br)c1ccc(Br)c(C(F)(F)F)c1 98072962 HJYBXQQPOFOEEA-UHFFFAOYSA-N 477.071 5.170 0 40 JKAB O=S(=O)(Nc1ccc(Br)c(F)c1)c1cc(Br)cc(C(F)(F)F)c1 98072994 HRRDDIHPIPWQAV-UHFFFAOYSA-N 477.071 5.170 0 40 JKAB COc1ccc([C@H]2C=C(c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccc(F)cc4)nn32)cc1 101019252 KPVZBDVAAMNUQA-BFFNPARHSA-N 467.504 5.134 0 40 JKAB CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102737936 RHKJBKFWHYYCKC-ZONZVBGPSA-N 486.568 5.315 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cccc(OCCCC)c1 102862498 CDSWAZGYUJRWRF-PMERELPUSA-N 488.672 8.238 0 40 JKAB COc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccc(C)cc2)cc1 138826949 RWGZFXRIWJEKEC-UHFFFAOYSA-N 476.529 5.087 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Br)cc1)Nc1ccc(Oc2ccccc2)cc1 138905578 DFQBNCXMOJPUOJ-UHFFFAOYSA-N 497.345 5.142 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@@H]32)nnc1-c1ccc(OC)cc1 199403530 RODXVLSQQYHWKC-FPOVZHCZSA-N 476.627 5.068 0 40 JKAB O=S(=O)(Nc1ccc(Br)cc1C(F)(F)F)c1ccccc1Br 199753082 JQVKKYKMFTTZGZ-UHFFFAOYSA-N 459.081 5.031 0 40 JKAB COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1OC 216422587 CCSMJMMXBWEOQH-UHFFFAOYSA-N 488.993 5.038 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 222812265 IVNJAFBLDRHADA-GOSISDBHSA-N 459.030 5.348 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 222823157 OPZQOHGZBDSILA-CQSZACIVSA-N 455.813 5.521 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1 223207075 UHISOAQDMHJPJP-YUMHPJSZSA-N 466.581 6.157 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 223351519 KGARYGHITBYCCF-BKMJKUGQSA-N 493.047 5.582 0 40 JKAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223486029 RZCXRADNEOIUQS-DEOSSOPVSA-N 487.402 6.175 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 223834330 LYTKKYZQBDLEGT-LJQANCHMSA-N 475.029 5.014 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)cc1 223982840 XVWUHCFULOBYBD-RPBOFIJWSA-N 459.619 5.524 0 40 JKAB COc1ccccc1Oc1ccc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)cn1 223984772 HJFIMMMHWHGHQZ-UHFFFAOYSA-N 451.567 5.820 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 224013735 JOHZXKVPSOLCRP-GOSISDBHSA-N 461.433 5.629 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1ccc(N2CCCCCC2)nc1 224018645 VZURLYALORQARP-UHFFFAOYSA-N 459.059 5.150 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224080147 MQKDTWHWLRWIKY-SFHVURJKSA-N 477.045 5.231 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(C)cc1 224183738 BJFAZVPSNIXERG-SANMLTNESA-N 450.623 5.329 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 224285690 XNDNAEZYDDNCNX-SANMLTNESA-N 493.047 5.502 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1cccc(C)c1 224327249 PZCZUGNKGZKQLL-HHHXNRCGSA-N 492.660 5.534 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 224351052 LUCZICFYNOISKH-HNNXBMFYSA-N 471.812 5.215 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n(-c2ccccc2)c1C 224385383 HQHCMCMUCKGIFT-FQLXRVMXSA-N 480.681 7.098 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 224582775 ZHEGHADUTCCVDL-BJKOFHAPSA-N 496.419 6.834 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(Cl)s3)cc2)cc1 224692934 VAMREPWPBYDUKG-RPWUZVMVSA-N 478.042 7.074 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NCC(C)C)cc1OCC 224904175 GYDUNPIDDKPNKV-VWLOTQADSA-N 498.664 5.005 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224943550 HPJRNBNUDCURSL-HSZRJFAPSA-N 495.516 5.849 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)cc1OC 225180587 YDUSKLFBXNGMFT-IZZNHLLZSA-N 489.645 5.369 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225253064 WJXJSIOXENSIMM-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccco1 225338612 BINGAWALBVILQU-KAYWLYCHSA-N 486.641 6.106 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225558865 FTFUCRZQJLXRFQ-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB C[C@@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1 225577223 CKBKXNJPDKLADD-HXUWFJFHSA-N 457.014 5.280 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)c1 225643576 GXEKNDSYMOYJQS-CLJLJLNGSA-N 473.646 5.145 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 225670988 HHMSNEMCRMWVEL-IBGZPJMESA-N 452.982 5.062 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 225694432 RZGLHUDBTZDZSP-JTSKRJEESA-N 479.448 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 225723416 MCXYJLWDIFPDJA-YCRPNKLZSA-N 453.385 5.397 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225969645 IGAXOTKDXARKDO-GASCZTMLSA-N 469.552 5.036 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc(Br)c1O 226243829 YMUWDMIVOZEYAW-UHFFFAOYSA-N 478.593 5.006 0 40 JKAB CC(C)Oc1ccccc1CN(CC(=O)O)C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccc(C(C)C)cc2)CC1 257213128 CGGRCQARCXLARZ-RZFJZAQRSA-N 496.648 5.042 0 40 JKAB Cc1nc2c(n1CC1CC1)CN(C(=O)Nc1ccccc1F)CC21CCN(Cc2ccccc2)CC1 306127601 GDGXIUJVDVWXNL-UHFFFAOYSA-N 487.623 5.322 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3c(Cl)cccc3Cl)ccc2Cl)c1 408579605 IMPVMBQRPLGYHR-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)CC2)cc1 408584968 XFTYORHJNDWJSF-UHFFFAOYSA-N 479.042 5.121 0 40 JKAB O=C(Nc1cccc2ccccc12)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408595411 QECPZRZUSKOCFD-HSZRJFAPSA-N 499.419 5.675 0 40 JKAB O=C(COc1ccc(Br)cc1CNc1ccc(Cl)cc1Cl)Nc1ccccc1 408609979 PTTWCOAARPRKSG-UHFFFAOYSA-N 480.189 6.386 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2cc(C)ccc2C)cc1 408617387 GIRMOUDNYZJQAN-UHFFFAOYSA-N 466.603 5.233 0 40 JKAB O=C(O)/C(=C/c1cccc(OCc2ccccc2)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 408632338 DNTGDKNHQGLLED-STZFKDTASA-N 464.930 6.187 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(NC(=O)c5ccccc5)cc4)c3)C(=O)[C@H]2C1 408678612 FVINWWBQUXGHLW-DQEYMECFSA-N 479.536 5.037 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccccc3F)nc2-c2ccc(Br)cc2)cc1C 408698638 PAGCAXLSCOTZLF-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(Cl)cc2)cc1Cl 408699064 RGHLNZOXYUFHGC-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2cc(C)ccc2C)c1 408699435 UFYRXKCXZWTTBC-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2cccc(Cl)c2C)n1 408699563 UUJBTURTKHONIH-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB O=C(Nc1cc(Cl)ccc1O)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1 408732382 QJPIMKRJDMSYTG-UHFFFAOYSA-N 464.952 7.423 0 40 JKAB O=C1N[C](Nc2ccccc2F)S/C1=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 408803649 RPFRDZXYHMIBHN-UHFFFAOYSA-N 497.402 6.898 0 40 JKAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 408920096 HCUXOPMDHASNEI-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB O=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCN(c2ccccc2)CC1 408976984 HJEFWQCEVZKNRE-UHFFFAOYSA-N 487.567 5.108 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCc2ccc(Cl)cc2Cl)=N[C@@H]1c1ccccc1 408991909 RLYYSFIRENFLNG-HSZRJFAPSA-N 497.447 6.902 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)NCCSC1CCCCC1)S(=O)(=O)c1ccccc1 409028268 KPIJEEMIAUXERB-UHFFFAOYSA-N 481.083 5.026 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCc1cccc(F)c1 409115614 SLPUIICGMCWHDT-UHFFFAOYSA-N 460.343 6.187 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3F)c3ccccc23)C(=O)N1Cc1ccccc1F 409131139 NIBJCFKZZJVAHO-MYYYXRDXSA-N 490.531 6.235 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 409140052 HORNKSCCPZYVTQ-JOCHJYFZSA-N 453.947 5.739 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3cccc(C)c3)C2=O)cc1 409181134 XKXBCUZSSNOZCC-PCLIKHOPSA-N 486.593 5.811 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)c1OCc1ccc(Cl)cc1 409200207 HLYSEPNUADQFQM-RGVLZGJSSA-N 489.977 5.163 0 40 JKAB Cc1ccc(C2=NN3C(=S)N(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)N=C3S2)cc1 409330958 CXFCFEVMLJGFHZ-HXUWFJFHSA-N 483.449 6.872 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1 409347425 PVFFSJRDKHTHRD-VVRYKASASA-N 452.576 5.662 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2OC)C1=O 409365773 OPIZBJUVBRWGBF-CWUGAJATSA-N 483.630 5.541 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 409389587 HOIOUIDKIRABQY-UHFFFAOYSA-N 456.539 5.076 0 40 JKAB CC(C)[C@@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C)c1nc2ccccc2[nH]1 575443314 ROUQGMLRSSYXJC-LADGPHEKSA-N 489.620 5.004 0 40 JKAB O=C(Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)s1)c1cccs1 606422458 LSIDHZWZDTYLHW-UHFFFAOYSA-N 463.975 6.025 0 40 JKAB COc1cccc(NC(=O)CSc2ccccc2C(=O)N2CCCc3cc(F)c(F)cc32)c1 642146100 CHHQBNJVYCVXJH-UHFFFAOYSA-N 468.525 5.297 0 40 JKAB Cc1cccc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)c1C 643568005 DMWFLRCQLAQZPW-RRPNLBNLSA-N 453.630 5.795 0 40 JKAB Cc1onc(C(C)C)c1C(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570111 KYYNWAQQPJPYOG-UHFFFAOYSA-N 493.692 5.846 0 40 JKAB CN1CCC(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(CC2CC2)CCCCCO3)CC1 643579765 DNLYRBQMEIOMCJ-UHFFFAOYSA-N 489.704 5.124 0 40 JKAB CCN1CCCCCCN(C(=O)c2cccc(F)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582290 QPRYDRJSEDAENR-RSXGOPAZSA-N 466.597 5.694 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2 702509 KYGVPYCZQAJWMI-UHFFFAOYSA-N 490.412 5.276 0 40 JKAB O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1c2ccccc2Sc2ccccc21 854165 ZGDBTVRMXNSQHO-UHFFFAOYSA-N 464.612 5.694 0 40 JKAB biogenic,in-vitro COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1Cc1ccco1 915772 CFUVWILXZUNJGV-UHFFFAOYSA-N 488.491 5.345 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)c1cnccn1 921791 FJBBNHUABPOZDU-JOCHJYFZSA-N 469.010 5.024 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)cc1 925171 GABKWZMVFFVMKZ-UHFFFAOYSA-N 480.977 5.239 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccccc1Cl)Nc1cccc(Cl)c1 1421182 KHSKRHYPGIMISH-NRFANRHFSA-N 484.408 5.525 0 40 JKAB CCOC(=O)c1c(Nc2ccc(NC(C)=O)cc2)nnc(-c2ccccc2)c1-c1ccccc1 1791369 GMMKNSJABMKAAZ-UHFFFAOYSA-N 452.514 5.689 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccc3ccccc3c2)OC1=O 2058384 PUAGXULVXQSOLH-ZDLGFXPLSA-N 487.147 5.718 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CNC(=O)C(c4ccccc4)c4ccccc4)cc3)sc2c1 2075803 XOONRIOVYHNIQA-UHFFFAOYSA-N 491.616 6.159 0 40 JKAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2081512 OURLWCOQNXJRIO-MRXNPFEDSA-N 475.361 6.785 0 40 JKAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)c2)cc1 2086485 QXHDFGAOGSEXDQ-OZNQKUEASA-N 480.652 7.585 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N(Cc2ccc(Br)cc2)c2ccccc2C(=O)O)c1 2157434 JQKHEEPTBDXPAD-UHFFFAOYSA-N 496.401 6.191 0 40 JKAB COc1ccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)cc1 2350307 XDENFAATSGNPRS-UHFFFAOYSA-N 491.660 7.516 0 40 JKAB CC1(C)Cc2nc3sc4c(SCc5c(Cl)cccc5Cl)ncnc4c3cc2CO1 2393840 JLELUZVJKPICIL-UHFFFAOYSA-N 462.427 6.690 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)n1 2422433 PBSNGBGEOXLJGB-QGZVFWFLSA-N 477.756 6.268 0 40 JKAB O=C(Oc1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1Cl 2595323 GNNJTLPNRONAGE-UHFFFAOYSA-N 456.108 6.739 0 40 JKAB Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)c1C 2639968 LCDXKFVXGUCRAM-UHFFFAOYSA-N 480.586 5.383 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCCc1ccc(Cl)cc1Cl 2646589 NZJYCTIHAUQILT-QFIPXVFZSA-N 475.803 5.867 0 40 JKAB Cc1ccc(Nc2nc(COC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cs2)cc1 2662915 QTQKASLPPDDEOF-DEOSSOPVSA-N 497.576 5.146 0 40 JKAB CCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccc4cccnc34)cc12 2685456 FWWIRPXDBMPADA-UHFFFAOYSA-N 452.532 5.437 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc2c1CC[C@H](c1ccccc1)C2 2739354 SNUNYEFKAPWUBX-HNNXBMFYSA-N 487.524 5.670 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)c2)C1 3023876 FAENCROAPBODNW-STQMWFEESA-N 492.922 5.417 0 40 JKAB O=C(N[C@H](N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 3200370 BQVRSKJVKMCCHF-JOCHJYFZSA-N 482.238 6.469 0 40 JKAB O=P1(Nc2ccc(Oc3ccccc3)cc2)C=C(c2ccccc2)OC(c2ccccc2)=C1 3212573 BSLLAFWZAQBEAF-UHFFFAOYSA-N 451.462 8.196 0 40 JKAB O=C(COC(=O)[C@H](Sc1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1 3248388 QBIPVPGMCVUEHR-MUUNZHRXSA-N 467.590 5.969 0 40 JKAB CCCCc1ccc(-n2c(SCC(=O)N3c4ccccc4C[C@@H]3C)nnc2-c2ccc(C)cc2)cc1 3269392 OHFXWHUKGOVKBA-QFIPXVFZSA-N 496.680 6.655 0 40 JKAB Cc1ccc(-n2c(SCCOc3ccccc3Cl)nc3ccccc3c2=O)cc1Cl 3299107 HIKRRXJNKQEHMD-UHFFFAOYSA-N 457.382 6.172 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(Sc3cc(C)ccc3C)cc2)C(C)C)cc1 3327062 ODVNFCSROKDTBR-SANMLTNESA-N 476.642 6.246 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1ccc(Cl)c(Cl)c1 3348702 NTUVWQBRZJLIDK-UHFFFAOYSA-N 485.754 6.658 0 40 JKAB CC(C)(C)OC(=O)CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F 3355669 LUPWHTUFGANYBB-GZTJUZNOSA-N 481.376 5.951 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc4c(c3c2)CCCC4)cc1 3635717 AHQJORYNYPOKCA-UHFFFAOYSA-N 465.615 6.176 0 40 JKAB O=C(Nc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccco1 4091680 XHHQIHKNZPHFPM-UHFFFAOYSA-N 455.539 5.177 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cc(I)ccc1Cl 4511064 JNTPRZRIPMDJKK-UHFFFAOYSA-N 474.685 6.005 0 40 JKAB CCC[C@@H]([C@H](CC)CNC(=O)Nc1cccc2ccccc12)N(C)C(=O)Nc1cccc2ccccc12 4975067 VIXDRDZJCSXRCV-MNNSJKJDSA-N 496.655 7.473 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)cc1 6146053 ZFYUZURTCIFTLZ-UHFFFAOYSA-N 473.392 5.626 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCC(Cc2ccccc2)CC1 6149348 ZUTSMGOGJNQYIF-MHZLTWQESA-N 498.675 5.321 0 40 JKAB Clc1nc(N(c2ccccc2)c2ccccc2)nc(N(C2CCCCC2)C2CCCCC2)n1 6446494 AJSONNLSQBTSQD-UHFFFAOYSA-N 462.041 7.467 0 40 JKAB biogenic Cc1ccc2oc(=O)c(C(c3ccc(N(C)C)cc3)c3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1 8450662 JJTVWKDUWWKHAY-UHFFFAOYSA-N 483.520 5.174 0 40 JKAB CCOc1cc(C(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc(OCC)c1OCC 8590892 ICPQRUUNWQBGEE-QHCPKHFHSA-N 462.590 5.679 0 40 JKAB CN(C(=O)CSc1nc2ccc(NC(=O)COc3ccccc3Cl)cc2s1)c1ccccc1 8673792 SXIGDVGXKFLSKV-UHFFFAOYSA-N 498.029 5.722 0 40 JKAB CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Oc1cc(C)c2ccccc2n1)c1ccnc2ccc(OC)cc12 8740089 XNLQXNDAUCSSKU-COTMAQMTSA-N 467.613 6.341 0 40 JKAB biogenic Cc1ccc(C(C)C)c(OCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 8756207 CFEOPHBUQXLTPO-NRFANRHFSA-N 471.576 6.207 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)c(C)c3)CC2=O)c1 8758592 LJSDFLQENZZEBO-OAQYLSRUSA-N 485.584 5.270 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC 8846070 NUPZKYWACCASSL-VWLOTQADSA-N 470.525 5.121 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 8901089 MTOAUQNJSARWBA-UHFFFAOYSA-N 477.775 6.695 0 40 JKAB CSc1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 9059403 IKUNNAVLCVLANK-UHFFFAOYSA-N 461.534 5.714 0 40 JKAB COCCn1c(SCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)nc2ccccc21 9073911 QDYTZTTZMHCIMW-UHFFFAOYSA-N 483.018 5.593 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2[C@H](C)C(=O)NCc2ccco2)cc1 9095155 HJMHLDUYNRCZQC-ACSYHNTCSA-N 489.575 5.986 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 9109442 JGBAEQZSGKAWOY-PAHOUZJPSA-N 486.930 5.041 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 9159926 DLEFWKJSFDVJOV-SANMLTNESA-N 468.553 6.205 0 40 JKAB Cn1c(Sc2c(-c3ccccc3)c3ccccc3[nH]c2=O)nnc1-c1cc2ccccc2o1 9189706 UJHRJBCZXKBHHK-UHFFFAOYSA-N 450.523 5.888 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)CC1=O 9191967 LTKBUUOWWMGIMS-KRWDZBQOSA-N 466.368 5.921 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2ccc(Cl)cc2)cc1 9233188 CYFUSWFVJLGSPO-UHFFFAOYSA-N 486.931 5.605 0 40 JKAB Cc1cccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2ccc(C)c(Cl)c2)c1 9250128 NNPVNQNQFJPVOY-UHFFFAOYSA-N 453.995 5.952 0 40 JKAB Clc1nc2ccccc2cc1CSc1nnc(CN2CCCC2)n1Cc1ccccc1 9255156 LDCUHPZHFMKUHA-UHFFFAOYSA-N 450.011 5.416 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2-c2ccccc2Cl)cc1 9309383 GUQSKKNPDARYGD-UHFFFAOYSA-N 493.032 6.280 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2cccc(C)c2)cc1 9309438 KTXMGQNZKVIRQM-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB O=C(Nc1ccncc1NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 9404972 IQZMTMKEHQCUBM-UHFFFAOYSA-N 469.544 6.920 0 40 JKAB Cc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc2c1 9427625 GWKHTCKBMCSSFX-UHFFFAOYSA-N 477.611 5.307 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3ccc(Cl)cc3)[C@H](c3ccc(OC)cc3)C2)cc1 9443993 JBHOUIQGKYUELA-DEOSSOPVSA-N 466.990 5.827 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(F)ccc4O)c3[C@@H]2c2ccc(Cl)cc2)cc1 9446291 OBKWTNGWPZINBX-VWLOTQADSA-N 477.923 5.371 0 40 JKAB Fc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1ccc(Br)cc1)N1NC=NC1=N2 9461949 QPGHMVXRZVMMBU-XZOQPEGZSA-N 475.321 5.392 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)n2nc(SC)nc2N3)cc1 9497288 XYLYHDSZAVJDGW-FGZHOGPDSA-N 460.584 5.630 0 40 JKAB COc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(OC)cc2)n2nc(SC)nc2N3)cc1 9500473 SQXBEUKMZYDILN-CLJLJLNGSA-N 498.608 5.886 0 40 JKAB O=C(Cc1cccs1)Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)oc2ccccc12 9518369 QMSPFCYEQAIFTA-UHFFFAOYSA-N 460.433 5.826 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccccc4Cl)nc13)O2 9583800 WELQGSPPHCAQPP-HSZRJFAPSA-N 490.954 6.225 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(OCc3ccc(F)cc3)cc2)n2ncnc2N1 9906915 VNYFXJZUDNESCB-AREMUKBSSA-N 483.547 5.541 0 40 JKAB O=C(NC1CCCCCCCCCCC1)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O 10188113 SEHGVARHDAPDTE-UHFFFAOYSA-N 463.597 5.987 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 10314353 MCGWLOABKSOGMI-UHFFFAOYSA-N 480.586 5.313 0 40 JKAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(Oc2ccccc2)cc1 11119237 YYKAKIZEFCEZKQ-UHFFFAOYSA-N 484.577 5.856 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)no2)cc1 11916205 BMNKRORXHKUERH-UHFFFAOYSA-N 487.899 6.254 0 40 JKAB CCc1ccc(CCC(=O)Nc2ccc(-c3ccc(NC(=O)CCc4ccc(CC)o4)cc3)cc2)o1 12273684 KCOWXEGJIVVRCG-UHFFFAOYSA-N 484.596 6.807 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)cc1 12490367 CLUAZLLJJGKZOM-UHFFFAOYSA-N 488.628 6.317 0 40 JKAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)n2c1 12525663 GIHMXGBTWXNNQE-UHFFFAOYSA-N 496.592 5.387 0 40 JKAB COc1cc(C=O)ccc1O[P@](=Nc1ccccc1C(F)(F)F)(c1ccncc1)C(C)(C)C 12559829 GRONTVIFHYBWKK-MGBGTMOVSA-N 476.435 6.872 0 40 JKAB COc1cc(/C=C/C(=O)N(C)[C@H](c2ccc(Cl)cc2)c2nccn2C)ccc1OCC(C)C 12629001 IYJHRZCLCXJHOG-ASMRFQJGSA-N 467.997 5.378 0 40 JKAB CCCCNC(=O)CSC1=NN=C(c2ccc(C)cc2)[C@@](OCCCC)(c2ccc(C)cc2)N1 12645260 RSRJUQUGTNTWKN-MHZLTWQESA-N 480.678 5.286 0 40 JKAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4cccc(Cl)c4Cl)c(=O)c23)s1 12753852 UICDUIINXNJANB-UHFFFAOYSA-N 450.372 5.440 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc(OCc3c(Cl)cccc3Cl)cc(O)c2C(=O)O1 12867495 ZFNFONIDJHLZIR-ICFOYXHFSA-N 477.384 6.760 0 40 JKAB Cc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 12898181 MDSZPONGZVTTOO-UHFFFAOYSA-N 483.804 5.937 0 40 JKAB CCc1ccc(-n2c(-c3ccncc3)nn(CN(C)Cc3cccc(OC)c3OC)c2=S)cc1 13074020 FWOOGABNESWCRS-UHFFFAOYSA-N 475.618 5.134 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCc1cc(=O)oc2c(C)c(C)ccc12 13109475 WAYSEQMKLIVQRZ-UHFFFAOYSA-N 495.620 6.592 0 40 JKAB O=C(c1ccc(F)cc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 13301081 LNIRCDWVPBPTSN-OCQBKZJESA-N 479.382 7.569 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccs2)[C@@H]3c2ccc(OCC)cc2)cc1 13301821 YBMHHMGLHNIBLN-LRXRSFGMSA-N 486.637 6.982 0 40 JKAB COc1ccc2nc(Cl)c(CN(Cc3cccc(C)c3)C(=O)c3ccc(C(C)(C)C)cc3)cc2c1 13562055 WTNDKMJUIQLJLE-UHFFFAOYSA-N 487.043 7.345 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(S[C@H]2CC(=O)N(c3c(Cl)cccc3Cl)C2=O)cc1 13578819 JMCMIAVNRSJKRM-IBGZPJMESA-N 486.380 6.062 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)C(c3ccccc3)c3ccccc3)c2)cc1 13628106 OONDSSAKGCCTRN-UHFFFAOYSA-N 462.593 7.007 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 13668200 PKNCYPJUWLEDOG-INIZCTEOSA-N 475.397 5.167 0 40 JKAB COc1cccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(F)cc2)c1OCc1ccccc1F 13682186 AWIGAIMFDGLEGS-NRFANRHFSA-N 475.495 6.170 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccc(OC)cc2)C[C@@H](c2ccccc2)N3)cc1 13778597 MTJJBLXXBUVGHT-GFNWSNCPSA-N 481.556 5.094 0 40 JKAB COc1cccc(NC(=O)c2ccccc2N(C)C(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c1 14141491 SIEXCFGKBIETNF-UHFFFAOYSA-N 499.489 5.348 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2Cl)cc1C 14155235 VOTLFIIZUVGBRQ-UHFFFAOYSA-N 481.083 5.553 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCc1ncc(-c2ccc(F)cc2F)o1 14776023 VKRAPVJKGFFGOV-UHFFFAOYSA-N 461.896 5.001 0 40 JKAB COc1ccc(-c2nnc(SCc3csc(C45CC6CC(CC(C6)C4)C5)n3)o2)cc1OC 15082864 VMELJTCAAAVJBB-UHFFFAOYSA-N 469.632 5.970 0 40 JKAB CC(C)c1ccc(N(C(=O)c2cccc(S(C)(=O)=O)c2)c2nc3ccccc3s2)cc1 15318033 IBCJIJVHAZBDRU-UHFFFAOYSA-N 450.585 5.802 0 40 JKAB COc1ccccc1NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Sc1ccc(C)cc1 15860674 GYODWXWZFWPINP-UHFFFAOYSA-N 491.613 6.629 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1ccc(Cl)cc1 15982087 QYBWVSAZQGCKCA-JXFKEZNVSA-N 455.027 5.683 0 40 JKAB CN(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 16188138 HOYODTRPELZBQA-UHFFFAOYSA-N 499.803 5.698 0 40 JKAB CCOc1cc(CNC2CCCCCC2)cc(Br)c1OCc1ccccc1F 16688712 LTEJGVFCYZLTPR-UHFFFAOYSA-N 450.392 6.378 0 40 JKAB CCOP(=O)(OCC)c1nc(Cc2ccc(OC)cc2)oc1NCc1ccccc1Cl 16752134 ULNHUQHIAUZORE-UHFFFAOYSA-N 464.886 5.431 0 40 JKAB O=C(Cn1nc(COc2ccc(Cl)cc2Cl)oc1=S)Nc1cccc2ccccc12 16769589 JUJVYTVQLXLSQW-UHFFFAOYSA-N 460.342 5.883 0 40 JKAB CN(C(=O)Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21)C1CCCCC1 16915086 SREBYLDZORTBLT-UHFFFAOYSA-N 459.011 5.060 0 40 JKAB Clc1ccc2c(c1)/[N+](=[N+]1\c3ccccc3Sc3ccc(Cl)cc31)c1ccccc1S2 16941747 JKOQVZRXNKLISL-BYYHNAKLSA-N 465.430 8.744 0 40 JKAB S=C(Nc1ccc(Cl)c(Cl)c1)N1c2ccccc2-n2cccc2[C@H]1c1cccnc1 17110363 KWKLKCAIOREGCV-JOCHJYFZSA-N 451.382 6.486 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)cc1 20047854 QVDSVNVNIHHBLW-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4cc(C)ccc4OC)ccc3s2)cc1 20448277 DJSVCNSLDYOJNS-UHFFFAOYSA-N 494.638 5.858 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NS(=O)(=O)Cc3ccc(Cl)cc3Cl)c2)cc1 20452751 LHUVALUFZSBCMB-UHFFFAOYSA-N 476.425 6.464 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 20456955 LPODYQJVTIOJHX-UZTOHYMASA-N 460.599 5.351 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(OC(C)C)cc3)c(Cl)c2)cc1 20457432 JNGAIGSATMJYNJ-UHFFFAOYSA-N 472.994 5.166 0 40 JKAB Cc1ccc([C@H](c2sc3ncnn3c2O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 22027256 GWCKRJRTGQZBJK-AREMUKBSSA-N 495.652 5.301 0 40 JKAB CC(C)c1ccccc1N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Cl)cc1 22027891 RLAHWIGNDUKJQH-XMMPIXPASA-N 453.811 7.582 0 40 JKAB Cc1ccc([C@H](NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c2ccccc2)cc1 22523637 MVCUTBVXGJKDAZ-MUUNZHRXSA-N 470.594 5.343 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)COc1c(C)cc(C)cc1Cl 22574747 MIUTYMIULQVMQA-UHFFFAOYSA-N 464.949 6.408 0 40 JKAB Cc1nn(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c12 22713393 XEWBPUOFRTVKBR-UHFFFAOYSA-N 477.298 6.104 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1cc(-c2ccccc2)nc2ccccc12 23587342 CJNJJYXQHJTGRR-UHFFFAOYSA-N 483.596 7.945 0 40 JKAB CC(C)(C)n1nnnc1[C@@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccco1 26439075 GJCKFQOJOGUGHY-JOCHJYFZSA-N 469.511 5.832 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cccc(C)c2C)cc1 27753131 LLSHELDNZGWQIQ-UHFFFAOYSA-N 471.586 5.240 0 40 JKAB COc1ccccc1-n1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCCC1 28047460 LIGGDBWFTFXUPS-UHFFFAOYSA-N 487.025 5.049 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1Cl 32115330 QTLTWFHMCIMIIM-UHFFFAOYSA-N 492.334 6.515 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)COc2ccc3c(=O)c(-c4ccccc4)coc3c2)c1 32865620 FJFJLXHNZPCTJQ-UHFFFAOYSA-N 459.498 5.275 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2)Nc1ccc2c(c1)OCO2 33503959 UOZACTPNYWVQHH-RGEXLXHISA-N 478.504 5.246 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)c1 34930491 PJIBBTOFYMCQGA-UHFFFAOYSA-N 461.587 5.521 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(Br)c(Br)c1O 35262722 PWNLFRGOADPGDZ-WQLSENKSSA-N 485.153 5.167 0 40 JKAB COc1ccc(-c2nc(CSc3nncn3-c3ccc(C)c(Cl)c3)cs2)cc1OC 36234700 OSEHLJNYDKIKST-UHFFFAOYSA-N 458.996 5.662 0 40 JKAB CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc21 36617086 XNGRXJWPPWQJDF-VIFPVBQESA-N 458.303 5.873 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)n1 46086151 DCSOHLXXPMGIDA-NRFANRHFSA-N 483.037 5.229 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2c(-c3ccccc3)c[nH]c2c1=O 57523115 XLFVONSEJLJBIX-UHFFFAOYSA-N 452.967 5.104 0 40 JKAB O=C(CCc1cccc(OC2CCCC2)c1)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1 58313009 IULUBBCTYRXMMI-UHFFFAOYSA-N 461.528 5.140 0 40 JKAB CCCCOc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4ccc(Cl)cc4)oc3C)ccn2n1 64977378 NQSGTQRVIYMBLC-UHFFFAOYSA-N 488.975 6.007 0 40 JKAB CSc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)c1 67292315 KNNXAMXRGBEHHC-JUZPYSENSA-N 473.392 5.058 0 40 JKAB COc1cccc(CSc2nc3ccsc3c(=O)n2-c2ccc(Br)cc2)c1 71768723 UYDNQIVUFBJZFK-UHFFFAOYSA-N 459.390 5.511 0 40 JKAB COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)C4(C)C)N(C)CC3)OCO2 72330369 KFDBHIJGICYITQ-JTSKRJEESA-N 463.618 5.739 0 40 JKAB biogenic CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 96295971 BYWZDPHXZQSASO-RBHAHTKUSA-N 486.693 5.385 0 40 JKAB biogenic,in-vitro CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)c(OC)c3)CC(O)=C2[C@@H]1c1ccc(C)cc1 101489097 LUZBHPKFKFGUOJ-UVDDSOTQSA-N 496.607 6.972 0 40 JKAB Cc1cc(C)c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@H]3C2=O)c(C)c1 102738006 JFEJDPZSSDQMOB-YFNKSVMNSA-N 491.385 5.425 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CCC3)c1 103004315 GGEPPFMWJASTMN-SILNSSARSA-N 466.537 6.117 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)CCC3)c1C 103084026 XDIREMUFLJJURE-NKFKGCMQSA-N 476.576 6.524 0 40 JKAB CC(C)(C)C1=C[C@@]2(C(C)(C)C)[C@H]1[C@H]1C=C[C@H]2n2c(=O)n([C@@H]3C[C@H]4CC[C@@]3(C)C4(C)C)c(=O)n21 104293565 YCUICLKUNQFEOC-PMPMTEBZSA-N 451.655 5.499 0 40 JKAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(F)cc3Cl)c2c1 215700082 ALVHNBXRUWZBIU-KSEXSDGBSA-N 463.896 5.379 0 40 JKAB CCOc1ccc(CCC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OCC 216391741 FABHLYYJAKASGZ-UHFFFAOYSA-N 488.628 6.605 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 222500805 GPZRDNLXOWAAED-VGSWGCGISA-N 463.043 5.163 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 222688480 AYZJAYHVMODCMX-JOCHJYFZSA-N 465.421 5.484 0 40 JKAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)s1)c1ccccc1 222830174 IUAMGNCCJVCQFP-UHFFFAOYSA-N 494.642 5.059 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 223080018 YNMFXWKXYJMMGW-KRWDZBQOSA-N 495.845 5.123 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 223167289 GULUWOWCMLYKDL-LJQANCHMSA-N 495.845 5.203 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 223226835 DBHGLMBEIRNKMJ-QFIPXVFZSA-N 461.071 5.853 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F 223251706 YCKAEMBSIFTHHN-IAGOWNOFSA-N 495.458 5.153 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 223312062 WBHFSQDCMNQSQV-QFIPXVFZSA-N 481.058 5.107 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccco1 223337660 LGHDZCWNIOTPPT-YADHBBJMSA-N 469.397 5.945 0 40 JKAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223357492 BDVYDOXADURUNW-MUUNZHRXSA-N 452.554 5.299 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223407082 RLYGWQWUSGSUFZ-LOSJGSFVSA-N 469.566 5.301 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 223611414 HBBFLIQSQPKZOI-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 223776894 GAMGHHHUMCPQOR-BJKOFHAPSA-N 496.419 6.834 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223778505 JFPLTHIVTLAYPB-HSZRJFAPSA-N 479.448 5.876 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223933146 XFODBKXTOOTOEG-LJQANCHMSA-N 489.487 6.526 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)c1 223985499 DBUSCZXECOCBJM-IZZNHLLZSA-N 483.597 5.016 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccc(C)cc1 224124222 FRDXLTVXVDLEBI-UHFFFAOYSA-N 453.538 6.414 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccccc1 224124736 GEMHVPQVAIDOHF-KRWDZBQOSA-N 477.468 5.263 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1 224157335 XMOLLAHLBSRZCE-AREMUKBSSA-N 495.088 5.989 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)cc1 224254493 FHOIXKBXALWIPR-DQEYMECFSA-N 468.582 5.144 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 224285739 XGOLXSDOFJTQAJ-DEOSSOPVSA-N 489.081 5.448 0 40 JKAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 224507031 KKLLVYOEWJWMEQ-UHFFFAOYSA-N 481.684 5.667 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(C3CCCC3)c2)N1c1ccc(Br)cc1 224513982 AOIIUKZTTMRZHG-FCHUYYIVSA-N 467.436 5.938 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 224555091 AFNSOPABBOUZQY-NRFANRHFSA-N 465.421 5.260 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2OC)cc1 224577618 UPNYVHTUWWSHDK-FTJBHMTQSA-N 470.598 5.457 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224589738 LQAKEXCDQSYOJG-HHHXNRCGSA-N 478.677 5.792 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224790561 ZVZSEMHHJOXVDI-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224983447 ZKGCLWLTFJVXAW-HHHXNRCGSA-N 460.593 5.150 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 225056943 KHTJDEMVIFXSDZ-SANMLTNESA-N 485.068 6.064 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 225135725 PGPFOGKELUMTOG-IAGOWNOFSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 225159752 WLAJJTFYBVTFHY-QHCPKHFHSA-N 493.500 6.342 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225165467 PDYHXOXAAORCQE-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 225216924 JQNSFSXRUHKBHW-HXUWFJFHSA-N 485.466 5.556 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 225288680 CQNNRTAOCIJNJB-SANMLTNESA-N 481.011 5.578 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 225361814 FBHXTKFOXBZBRE-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225680310 SOOUANZPWNJILD-INIZCTEOSA-N 483.461 5.177 0 40 JKAB Cc1ccc([C@H](NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c2ccccc2)cc1 225713224 AXHJNLNKXKUZFQ-HSZRJFAPSA-N 452.601 5.020 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 225720808 SFAPHKIUQTUBEY-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB Cc1ccccc1[C@@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225807299 KLHOELGLLUVSQE-MRXNPFEDSA-N 473.019 5.113 0 40 JKAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 225909785 YXKCMFRDRYPECB-HUUCEWRRSA-N 482.249 5.946 0 40 JKAB Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922497 MZRCOQOQKQWPOH-HZPDHXFCSA-N 470.042 5.667 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCc3cccc4ccccc34)cc2)cc1 245241862 SALKSWRNOFLINR-TWJUONSBSA-N 496.610 7.970 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccccc2)CCCN(C(=O)c2cccc(Cl)c2)C1 257212661 CEJXRXYNUBGNBO-GDLZYMKVSA-N 491.031 5.690 0 40 JKAB O=C(c1cc(O)nc(-c2ccccc2)n1)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257244995 INRDWLUWADTMQR-OAQYLSRUSA-N 460.921 5.059 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(-c3ccccc3)ccc2OCC(=O)O)C1 257263065 LOFQGZDVGNVWEA-REUBFRLUSA-N 493.987 5.958 0 40 JKAB COCc1cccc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)CC2)c1 257278558 OCRZRAHTZAKCCM-UHFFFAOYSA-N 499.051 5.190 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@H](Cc2cccc3ccncc23)C1 257329154 XITAXRHQXXPURK-JOCHJYFZSA-N 470.544 5.284 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Oc3ccccc3)C2)c1 260825807 KBOWZQGTTPFLFB-NRFANRHFSA-N 464.587 5.135 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1C 408553920 RQITXAKEGMSSEG-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccccc1Cl 408557059 LWRMPIPYKHBNEC-XMMPIXPASA-N 474.409 6.750 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)cc1 408564540 ZHLUFANCGGWTPN-UHFFFAOYSA-N 476.957 5.421 0 40 JKAB Cc1cc(Br)ccc1NCc1ccccc1OCc1ccc(Cl)cc1Cl 408604657 FFMIUMBSHBJXNX-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCc2cccc3ccccc23)c(Cl)c1 408604747 FQFSRWLWPWHHLE-UHFFFAOYSA-N 466.806 7.755 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCc1ccccc1 408606228 HSJSAMWFMWYUTR-UHFFFAOYSA-N 456.336 5.737 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NC1CCCCCCC1 408613833 WFEARYJFVSHNJR-UHFFFAOYSA-N 483.461 5.413 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc(C)c(Cl)c3)S(C)(=O)=O)ccc21 408615459 AITIZXRDILSJHA-UHFFFAOYSA-N 469.994 5.181 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)CCc3ccccc3)ccc2C)cc1C 408619205 NBHXCFJHHLZSDW-OAQYLSRUSA-N 450.604 5.164 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc4ccccc34)c3ccccc3n2)cc1 408668587 MEXYDZGTBDXTSJ-UHFFFAOYSA-N 462.505 5.859 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(F)cc2)cc1 408697982 KPLIWJFHGRMXCK-UHFFFAOYSA-N 457.292 5.641 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2cccc(Cl)c2)cc1C 408698229 MLYWNBLFOXQFQN-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12 408755456 NUMOPFJBYZAONA-BCBQGPIMSA-N 455.557 6.098 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)O 408803584 QUTZUSGBBRJVBD-AFYCAVJTSA-N 481.594 5.213 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 408812333 MSFWASJSXLNHBV-UHFFFAOYSA-N 474.046 6.412 0 40 JKAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 408926055 NRHKKGTXHMIDHU-UHFFFAOYSA-N 461.008 5.321 0 40 JKAB Cc1cccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Br)cc4)cc3)C(=O)O2)c1 408986478 MEXVJGUGVUKWNF-STZFKDTASA-N 462.299 5.321 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c(Br)cc1OC 409052631 VETLHOFXRWBCOR-ODLFYWEKSA-N 496.354 5.111 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 409053740 OXUDYSLVHVMBDT-UHFFFAOYSA-N 482.216 5.340 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2cccc3ccccc23)C(=O)N1Cc1ccccc1F 409094417 DAIHMISZXFGKQN-PCLIKHOPSA-N 452.485 5.651 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)c(C)c4)o3)NC2=S)cc1C 409123619 HCNLVRVWVJDEAO-NDENLUEZSA-N 467.388 5.897 0 40 JKAB O=C1S/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)N1CCCc1ccccc1 409144858 QGAWKYHEVSWCTM-LFIBNONCSA-N 452.757 5.477 0 40 JKAB Cc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c(C)n1NC(=O)c1ccccc1 409212126 PFFRCTQRGFBZRV-BKUYFWCQSA-N 465.962 5.379 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O)c1ccc(Br)cc1 409222749 FBAPBLNEXDCYBN-NDENLUEZSA-N 468.328 5.628 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1 409272519 ZKNHCPDWSCQTOH-UHFFFAOYSA-N 492.984 5.966 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3Cl)n2)cc1 409386178 DHSOBGSOZVFYFY-UHFFFAOYSA-N 453.873 5.555 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)c(C)c2)cc1 409386574 MZSDVGQFNLMSSC-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N3CCC[C@H]3c3nc4ccc(C)cc4[nH]3)CC2)c2ccccc12 519936926 ABFNNZRGPMYOIW-SANMLTNESA-N 496.611 5.249 0 40 JKAB CC(C)(C)c1ccc(OCc2nc(N3CCc4ccccc4C3)ncc2C(=O)O)c(Cl)c1 585265339 AICBQQFMVNDZEZ-UHFFFAOYSA-N 451.954 5.267 0 40 JKAB CCc1nccn1CCCOc1cccc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)c1 585273257 YTZILHFPDUHHNJ-GDLZYMKVSA-N 477.649 5.019 0 40 JKAB Cc1ccc(CN(Cc2ccccc2)C2=NCCCCCCOc3ccccc3Oc3ncccc32)o1 1615124362 XFHAEVQDMKWHJS-UHFFFAOYSA-N 495.623 7.177 0 40 JKAB COC1CCC(Cc2cccc(-c3cc4ccccc4s3)c2)(C(=O)NC2CCN(C)CC2)CC1 2037845756 KLTPTDVANWDAJB-UHFFFAOYSA-N 476.686 5.897 0 40 JKAB C[C@@H](C(=O)OCC(=O)OCCCCCC(=O)OCc1ccccc1)c1ccc2cc(O)ccc2c1 2060999795 NERUOBGRWBCMSO-HXUWFJFHSA-N 478.541 5.039 0 40 JKAB O=C(Nc1cccc(O)c1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 866792 BRARPZNEZDBQCR-DLBZAZTESA-N 481.272 5.264 0 40 JKAB COc1ccccc1-n1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1C 907228 USCDUUVLKOVCIR-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2F)cc1 1331566 VJKSERUKYMAQSA-HHHXNRCGSA-N 472.585 5.829 0 40 JKAB Cc1ccc2c(c1)[C@]1(c3ccccc3Cl)Oc3ccc(C)cc3[C@@](c3ccccc3Cl)(O2)O1 1600368 LHVIZXZVZFSAKK-HNRBIFIRSA-N 475.371 7.514 0 40 JKAB Cc1ccc(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(Cl)c1 1813981 FQXKTFHZMUKJMB-UHFFFAOYSA-N 469.368 5.774 0 40 JKAB CC(C)c1nc2sc3c(SCC(=O)c4ccc(Cl)cc4)ncnc3c2c2c1COC(C)(C)C2 1823739 KJEMHMRGHBIVIC-UHFFFAOYSA-N 498.073 6.843 0 40 JKAB Cc1cccc(Oc2coc3cc(OC(=O)c4cccc(Br)c4)ccc3c2=O)c1 1904807 CHJPZGFSYVTNOX-UHFFFAOYSA-N 451.272 5.875 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1sccc1C)N(C(C)=O)c1ccccc1-2 2104528 PNVXPEWEUIYUSD-QFIPXVFZSA-N 454.621 6.025 0 40 JKAB Cc1c(CCC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 2109224 VWQSOZYFABNBCR-SONOPUAISA-N 477.601 5.121 0 40 JKAB biogenic CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)ccc1O 2213589 QFUXLJJSNANCPY-JOCHJYFZSA-N 488.496 5.396 0 40 JKAB CC(C)(C)c1ccc(-c2nc3nc4ccccc4nc3n2-c2ccc(Br)cc2Cl)cc1 2218071 VFKAAWGKXGIEEB-UHFFFAOYSA-N 491.820 7.349 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1OC 2336982 XYLPBLBLMBZSQR-WUFINQPMSA-N 480.568 5.631 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2ccc(C(C)(C)C)cc2C)cc1 2368827 CXIVLVBLYVUCMM-UHFFFAOYSA-N 470.613 6.537 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)Nc1ccc(Cl)c(C(F)(F)F)c1 2392686 CQMSFZQRFYQEME-UHFFFAOYSA-N 482.871 5.582 0 40 JKAB CC(C)CCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2396237 CZUWVKFCNZFAGA-ZBWWXOROSA-N 478.617 7.653 0 40 JKAB CCOc1cc2c(cc1OCC)[C@H](c1ccc(Cl)cc1)N(c1ccc(Cl)cc1)C(=O)C2 2423432 CJEAKDMBPZVWAC-VWLOTQADSA-N 456.369 6.470 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccc(-c2cc3ccccc3oc2=O)c1 2426034 KFSKKFDIXJOELV-UHFFFAOYSA-N 458.945 6.356 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCc1ccc(F)cc1 2427880 JWHNNLOUKULDOQ-UHFFFAOYSA-N 460.501 6.210 0 40 JKAB biogenic Cc1cc(C)cc(-n2c(SCC(=O)Nc3c(C)cccc3C(C)C)nc3ccccc3c2=O)c1 2643382 YYKVDGKDKQEIHN-UHFFFAOYSA-N 471.626 6.165 0 40 JKAB O=C(Nc1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O)SCc1ccccc1Cl 3041332 CNNIAFFXCDNZTL-UHFFFAOYSA-N 453.778 6.322 0 40 JKAB CCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)nc1Sc1ccc(Br)cc1 3049294 DKPJTJWBXOGZMO-UHFFFAOYSA-N 484.297 5.648 0 40 JKAB O=C(O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)C(c1ccccc1)c1ccccc1 3252965 MRPNMOVGJKWPGK-SANMLTNESA-N 489.493 6.761 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 3267388 KNFVPOWKEKXNHL-UHFFFAOYSA-N 491.638 5.456 0 40 JKAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c(C)n1C[C@@H]1CCCO1 3315308 SQYFSFHCVQYCMH-IBGZPJMESA-N 491.588 5.097 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NS(=O)(=O)c3cc(C(C)(C)C)ccc3C)cc2)cc1 3333277 JVYFQQJETOSZNP-UHFFFAOYSA-N 465.659 7.573 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3ccccc3)n2Cc2ccco2)nc2scc(-c3ccccc3)c12 3422065 VPYWJQPEHAPKMA-UHFFFAOYSA-N 497.605 5.844 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Br)cc4)cc3)nc2c1 3770752 XENUSVNFGVWBDZ-UHFFFAOYSA-N 466.360 5.693 0 40 JKAB O=C(NC(NC(=O)c1ccccc1)c1ccccc1OCc1ccccc1Cl)c1ccccc1 3849374 WZDOAGFKDGJDQB-UHFFFAOYSA-N 470.956 5.778 0 40 JKAB biogenic CCN(CC)CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl 6511344 MJGMLCQTRGYQHF-UHFFFAOYSA-N 488.341 5.184 0 40 JKAB COc1cc2nc(-c3ccccc3OC)n(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1OC 8385766 KXLAXOVQWDRQAI-UHFFFAOYSA-N 488.628 7.019 0 40 JKAB Nc1c(C(=O)c2ccc(Cl)cc2)sc2nc3c(c(-c4ccco4)c12)CCc1ccccc1-3 8385962 QSXDADCVLXBORV-UHFFFAOYSA-N 456.954 6.789 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)S/C(=C/c1ccc(C)cc1)C(=O)N2c1ccccc1 8438124 ONVIMNKLHZMYAT-QEYQTOMISA-N 485.634 6.192 0 40 JKAB O=C1C[C@@H](NCCc2c[nH]c3ccc(Cl)cc23)C(=O)N1c1ccc(Oc2ccccc2)cc1 8770415 KHGSPQYULOXGFD-XMMPIXPASA-N 459.933 5.078 0 40 JKAB Cc1ccc2c(=O)cc(C(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)oc2c1 8915382 YTNYGDIVOCPYPV-UHFFFAOYSA-N 472.884 6.006 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CCN(CC)C4)N2)ccc1OC(=O)c1ccccc1 8927659 GEIROIAFWSNOND-QHCPKHFHSA-N 477.586 5.173 0 40 JKAB COc1ccc2o/c(=N\c3ccccc3)c(C(=O)Nc3nc(-c4ccccc4)c(C)s3)cc2c1 9059362 CBYPEEUQNWLNNV-SGEDCAFJSA-N 467.550 6.358 0 40 JKAB COc1ccc([C@@]2(C(=O)Nc3ccccc3C)CC(=O)N2c2ccc(Br)cc2)cc1 9129810 LVVSVPWWAXSMHW-XMMPIXPASA-N 465.347 5.037 0 40 JKAB Clc1ccccc1OCc1nnc(SCc2cc3ccccc3nc2Cl)n1C1CC1 9245045 NYCKKVDUPCXIJO-UHFFFAOYSA-N 457.386 6.339 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)c1ccc(F)cc1 9308132 ZYSZFQCPTIPXFV-UHFFFAOYSA-N 458.345 6.355 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1cc(=O)c2ccccc2[nH]1 9349174 DSHOWXAZNURITN-JOCHJYFZSA-N 466.415 5.084 0 40 JKAB COc1ccc2nc(Nc3sc4c(c3-c3nc5ccccc5s3)CC[C@@H](C)C4)sc2c1 9381964 AWRYNFNDGLHZMR-CYBMUJFWSA-N 463.653 7.512 0 40 JKAB CCCOc1ccc([C@H]2SCC(O)=Nc3c2c(-c2ccccc2)nn3-c2ccc(C)cc2)cc1 9499655 ZHHPYCVYSQIRIW-HHHXNRCGSA-N 469.610 7.061 0 40 JKAB Cc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)o2)c1 9515843 PXJURXFLLUJBQR-GFCCVEGCSA-N 458.515 5.566 0 40 JKAB Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)C[C@H]2C)c1 9531599 HFWVDWFFXBJZFE-XMMPIXPASA-N 473.624 6.419 0 40 JKAB C[C@H](c1nnc(SCC(=O)c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)N1CCCCC1 9550125 RYCWGSCJNAXQND-QGZVFWFLSA-N 463.582 5.410 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 9584155 HVKQVNFNXUTBMI-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(OCc2ccccc2)c1 9613366 FGFVVEPYYGMTCH-UHFFFAOYSA-N 476.573 5.152 0 40 JKAB C[C@H](NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)c1ccccc1 9780863 PUXBJFHQJQQNSR-WILYLXEWSA-N 483.321 6.341 0 40 JKAB Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4oc5ccccc5c4C)cc3n2)cc1 9906496 SLKGSEQMUUNYKM-UHFFFAOYSA-N 455.543 5.219 0 40 JKAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)Cn1ncc(Cl)c(Cl)c1=O 9956320 AFFJDOOIHZAVBX-UHFFFAOYSA-N 488.806 5.205 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1 10119797 LPXHGKLKZCLIGS-UHFFFAOYSA-N 465.347 6.146 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(-c3ccccc3)cc2)cc1OC 10246707 JZHRVQCSALQPOK-UHFFFAOYSA-N 492.531 6.622 0 40 JKAB COc1ccccc1-n1c(SCC(=O)c2ccc(NC(C)=O)cc2F)nnc1-c1cccs1 12549751 JWYMWRWICUYUCY-UHFFFAOYSA-N 482.562 5.077 0 40 JKAB CCN(CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 12704945 XGGMKOAJOZJUAX-UHFFFAOYSA-N 455.002 5.174 0 40 JKAB CCn1c(S[C@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)nc2scc(-c3cccs3)c2c1=O 12821348 NKHWQMYJLXJCBJ-QLFBSQMISA-N 461.678 5.192 0 40 JKAB O=C(c1ccc(-c2ccc(F)cc2)o1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 13007265 CWYGSIZLBXSKQQ-UHFFFAOYSA-N 453.473 5.165 0 40 JKAB Cc1cccc(OCCSc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CCC4)c1 13095823 GFKQZCOXOKVGLJ-UHFFFAOYSA-N 462.640 5.669 0 40 JKAB O=C(N[C@@H]1C(=O)n2c(nc3ccccc32)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1)c1ccccc1 13126380 DPTVLMKUOSHGJA-PVHODMMVSA-N 485.543 5.239 0 40 JKAB Cc1c(NC(=O)c2cccc(NC(=O)CCC3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C 13127733 TVLDMNUYVJRFAO-UHFFFAOYSA-N 460.578 5.036 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cc4c(C)nn(Cc5ccccc5Cl)c4s3)n2)o1 13149621 GTHJOKHQAJTKSA-UHFFFAOYSA-N 468.991 6.385 0 40 JKAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)s1 13150126 YXYPZNVWUGDWDZ-SFHVURJKSA-N 467.591 5.622 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13494658 YUKRICCZYUEHCE-MHZLTWQESA-N 492.627 5.219 0 40 JKAB Cc1cccc(C)c1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13498199 JGEGNWLEOFJRTK-AREMUKBSSA-N 464.606 5.880 0 40 JKAB Cc1cc2cc(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C 13498891 HWYUFOQEDPUBFO-SANMLTNESA-N 488.636 5.629 0 40 JKAB COc1ccc(NCc2cc3c(-c4ccc(OC)c(OC)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1 13564733 AZWNRBHTZADQLF-UHFFFAOYSA-N 482.540 5.019 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 13649288 FFWOGGDTGNZBOO-UHFFFAOYSA-N 450.604 5.084 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 13673182 HSYBMBUOOPCVHG-UHFFFAOYSA-N 450.604 5.084 0 40 JKAB COc1ccc(N(C(=O)c2ccccc2F)C2(C(=O)Nc3c(C)cccc3C)CCCC2)cc1 13898404 CPKYYUYWFIACTK-UHFFFAOYSA-N 460.549 6.049 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](Sc1nnc(-c2ccc(C)c(C)c2)o1)c1ccccc1 14124257 ABNIAUFUXQCMNF-HSZRJFAPSA-N 459.571 6.224 0 40 JKAB O=C(CSc1nnc(COc2ccccc2F)o1)Nc1cc(C(F)(F)F)ccc1Cl 14152687 UXRUUUFDYOMFKH-UHFFFAOYSA-N 461.824 5.191 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)cc1 14273015 JAAJMYKIROGCLY-UHFFFAOYSA-N 453.007 6.621 0 40 JKAB C=C1c2ccccc2C(=O)N1CC(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 14367888 RQSNVNRCNLSZOQ-QFIPXVFZSA-N 455.945 5.196 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2C[C@@H](C)N(C(=O)c3ccco3)c3ccccc32)cc1 14607256 HLOJMIJUOUAVTF-RLWLMLJZSA-N 486.593 5.964 0 40 JKAB CCCn1nc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c2ccccc2c1=O 14907670 YXTGOVCDDOGJCT-UHFFFAOYSA-N 494.473 5.330 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(C)c(Cl)c2)sc(C(=O)NCc2ccccc2)c1C 15277258 GJUNFXMCKVKEHO-UHFFFAOYSA-N 470.978 5.377 0 40 JKAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(-c2nc3ccccc3s2)c1 15391494 VQENTNGLPHLXLH-UHFFFAOYSA-N 456.976 5.419 0 40 JKAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCC(c2nc3ccccc3s2)CC1 15534349 BJFXXNOYLHJEAF-UHFFFAOYSA-N 459.600 5.176 0 40 JKAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 16047972 QBCJHCKLFMXJIW-UHFFFAOYSA-N 459.351 5.059 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2cc(Cl)ccc2C)cc1 16309957 VHTCTRUEHCJMRZ-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB CCCCCOc1ccc([C@H]2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)cc1 16638619 FITXXABFNBMRPY-GDLZYMKVSA-N 494.639 7.259 0 40 JKAB Cc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)C[C@H]2C)cc1 16712748 NZMNBEJMZDCQGQ-JOCHJYFZSA-N 477.587 6.250 0 40 JKAB CCOC(=O)c1c(N[C@H](NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2 16735310 SHDPPRJFGIRHBO-NRFANRHFSA-N 486.977 5.101 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(OCc2ccccc2)c1 16750309 NBDVYJGQYPZOSK-MHZLTWQESA-N 483.564 5.732 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(N(CCO)Cc4ccccc4)ncnc32)cc1 16768373 MMOZICUCDQNNNB-UHFFFAOYSA-N 464.569 5.485 0 40 JKAB Cc1ccc([C@]2(O)c3cccc(Cl)c3[C@@](O)(c3ccc(C)s3)c3cccc(Cl)c32)s1 17173099 DMUBOAWDSGCLJE-PSWAGMNNSA-N 473.446 6.615 0 40 JKAB Fc1ccc(N2CCN(c3nc(Nc4ccc(Cl)cc4)c4cnn(-c5ccccc5)c4n3)CC2)cc1 17200392 RZEKPHQUXLTJDN-UHFFFAOYSA-N 499.981 5.678 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)cccc2c1=O 18837008 STXZIDBBJQCULI-UHFFFAOYSA-N 490.581 5.098 0 40 JKAB CCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)Nc1ccccc1)c1ccccc1 19908261 XLRGICOBGCZQCF-VHXPQNKSSA-N 478.485 5.690 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 19933694 LFLICCJNIMYYEF-HSZRJFAPSA-N 487.021 5.862 0 40 JKAB Cc1ccc([C@H](NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)c2ccccc2)cc1 20047230 KBHHIWMBFRHMEW-HHHXNRCGSA-N 470.594 5.624 0 40 JKAB CCc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccc(F)cc3)c2c1 20382498 FFJMWKNVMADEMM-UHFFFAOYSA-N 454.954 6.035 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(F)cc1 20449530 PTVLUSSCMHBDME-HNNXBMFYSA-N 458.942 5.180 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 20487779 UPGZDAISSJPHJJ-XMMPIXPASA-N 460.555 5.437 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)ccc21 20766469 JUESAKJXVUGGPF-UHFFFAOYSA-N 495.815 6.041 0 40 JKAB O=C(CCc1ccccc1)Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1 20894814 WCMXJQWHCTVUPQ-UHFFFAOYSA-N 487.650 5.939 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)ccc1Cl 21124196 APSLADBMRWQRHV-VGOFMYFVSA-N 490.003 5.028 0 40 JKAB CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1 22110075 AJFBOQBTVDMXRM-UHFFFAOYSA-N 466.994 5.982 0 40 JKAB COc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccc(C)cc2)cc1Cl 22278107 RKAUANFCTCYWNP-UHFFFAOYSA-N 495.000 5.644 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4cc(C)ccc4C(C)C)cc3n2)cc1 22743241 BACHNABWQXUKCN-UHFFFAOYSA-N 485.632 6.024 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cccc(OC(C)C)c2)cc1 22743669 DEPZIIVGHCHNOP-UHFFFAOYSA-N 486.395 6.804 0 40 JKAB O=C(C[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1ccccc1C(F)(F)F 23382313 IZVMDPIWXWOHLT-JOCHJYFZSA-N 478.474 5.214 0 40 JKAB CCOc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)o1 25052388 BZNWRDNCWMENSN-NRFANRHFSA-N 489.622 6.108 0 40 JKAB COc1cc([C@H]2NC[C@H](c3ccc(Cl)cc3Cl)c3c2[nH]c2ccccc32)cc(OC)c1OC 25461355 STSQQIFVGFWTEQ-HOYKHHGWSA-N 483.395 6.325 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3n2)cc1 26124083 HCGSHDJZFDLJJV-UHFFFAOYSA-N 493.350 6.638 0 40 JKAB Cc1c(C(=O)NC[C@@H](c2ccc(C(C)(C)C)cc2)N2CCOCC2)oc2ccc(Cl)cc12 28291619 KYONOOVIMYQEFW-QFIPXVFZSA-N 454.998 5.495 0 40 JKAB Cc1noc(C)c1CSc1ncccc1C(=O)NCc1ccc(-c2ccc(Cl)cc2)o1 28786183 MUJREDVEJQXJOT-UHFFFAOYSA-N 453.951 5.822 0 40 JKAB CCSCn1nnc(-c2ccc(Br)cc2)c1C(=O)Nc1cccc(Cl)c1C 32611873 JCWHHBGTTAZWGG-UHFFFAOYSA-N 465.804 5.632 0 40 JKAB CCCc1noc(CCC(=O)Nc2ccc3oc(-c4cc(F)ccc4Br)nc3c2)n1 32915573 SBIAYQPVYNZPCN-UHFFFAOYSA-N 473.302 5.303 0 40 JKAB Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2 33287178 UTCUDNDIHSCWTE-UHFFFAOYSA-N 496.995 5.789 0 40 JKAB COc1ccc(NC(=O)[C@@H](C)S[C@@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 40007521 JJOXBAZFVDUBHK-LSDHHAIUSA-N 465.600 5.482 0 40 JKAB COc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1 46012260 NHSKPQDKHKIPNU-UHFFFAOYSA-N 469.419 5.449 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)n1 46086153 DCSOHLXXPMGIDA-OAQYLSRUSA-N 483.037 5.229 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(C(C)C)cc4)c3)cc2)cc1 49422072 UMIHFIJSDMJSDQ-UHFFFAOYSA-N 452.558 5.868 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2cccc(Cl)c2)o1 57328105 MUDMQKKATYEQID-UHFFFAOYSA-N 488.956 5.608 0 40 JKAB CSc1ccc(-c2noc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 57427636 DCPCWFFVBSMMQY-UHFFFAOYSA-N 456.615 5.366 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 59444074 MVJNUWCUVZVJMB-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)c3ccc4c(c3)OCO4)c(CN(C)C)c12 62418211 JGGFGFAUSGYRCA-UHFFFAOYSA-N 487.508 5.286 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4cccc(Cl)c4)ncc3S2(=O)=O)cc1 67260172 TVCBEULSERBLLY-UHFFFAOYSA-N 494.041 6.107 0 40 JKAB CCc1c(Br)c(N)c(Br)c2nc(-c3cccc(Cl)c3Cl)oc12 73642742 RDXXWQJZYMEGME-UHFFFAOYSA-N 464.972 6.471 0 40 JKAB CC(C)(C)c1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)cc(C(C)(C)C)c1O 95471935 MDKZRDANRSUHDT-UHFFFAOYSA-N 459.011 6.666 0 40 JKAB CO[C@H]1O[C@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)CCC1(C)C 96023848 AVUFEQKMVHVFSN-QQYBYBOWSA-N 472.754 7.808 0 40 JKAB biogenic CC(=O)N1CC2(CCN(C(=O)c3nc(Cl)sc3C(C)C)CC2)c2cc(Cl)ccc21 96156926 KUJTZDDFQGZJCD-UHFFFAOYSA-N 452.407 5.114 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@H](c4nc5ccccc5[nH]4)C(C)C)c(C)c3cc12 96221281 ZCRMYBUQEKXKBZ-QHCPKHFHSA-N 457.530 5.397 0 40 JKAB biogenic COc1cc(C(C)=O)ccc1COc1ccc(/C=C2/N=C(c3ccccc3C)OC2=O)cc1OC 97987591 ZWPMQUHQKYYQGS-YDZHTSKRSA-N 471.509 5.138 0 40 JKAB COc1cc(C(=O)Nc2ccc(O)cc2)cc(I)c1OCc1ccc(C)cc1 107869514 LGSYNFAUZWRFKH-UHFFFAOYSA-N 489.309 5.145 0 40 JKAB O=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)Nc1cccc2ccccc12 203811567 XZTNCORCPOISRO-UHFFFAOYSA-N 466.544 7.761 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C/c1cccc(OCc2ccc(F)cc2)c1 205815269 XZOGERKZUMOHPQ-CIAFOILYSA-N 452.279 5.512 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(F)cc3)ccc2Cl)c1 216300063 SIJFLZCPSNDHHS-INIZCTEOSA-N 460.958 5.388 0 40 JKAB CCOC(=O)c1cc(I)c(OCc2ccc(F)cc2Cl)c(OCC)c1 216834757 YYEADFJZYWCYPL-UHFFFAOYSA-N 478.685 5.238 0 40 JKAB COc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Br)c1OC(C)C 222574573 HFNAZYIINWXNPU-BKTGTZMESA-N 462.413 5.229 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 222591541 INTNDYOPGPELMC-OAQYLSRUSA-N 451.394 5.013 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 222629676 FADRCZMDVZBUNF-MHZLTWQESA-N 477.048 5.603 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 222744712 ZFHYEHBHFVURPL-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(Cl)cc1 222987521 LOCNCLYUJAZAAE-OAHLLOKOSA-N 483.859 5.138 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)c(C)c1 223063206 IHQVJMZCDHUHHW-IRXDYDNUSA-N 495.845 5.122 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 223132419 NLKYCASGZKVADJ-HHHXNRCGSA-N 474.670 5.313 0 40 JKAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223148548 LKOHMPPKDVXUKU-HHHXNRCGSA-N 493.047 5.665 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)cc1Cl 223246997 DEUKTWFRUWDOBV-GOTSBHOMSA-N 455.027 5.228 0 40 JKAB O=C(NCc1ccccn1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223357897 VHRDFRIJWQWAJT-GDLZYMKVSA-N 463.581 5.101 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 223417263 LPOZZBDVHYQCNS-CLJLJLNGSA-N 487.650 6.316 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1C 223462722 TZOLPFZJADISLW-GOSISDBHSA-N 456.995 5.557 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1cccnc1 223473544 NWZGRKULSIWIJE-SXOMAYOGSA-N 461.594 5.593 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 223483889 FDAKRQBGECDDPW-HSZRJFAPSA-N 493.475 6.218 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 223722053 BQRLYLVUQREQFL-KRWDZBQOSA-N 479.473 5.703 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223753433 JAVSRRAXBIPEIH-QGZVFWFLSA-N 479.473 5.703 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCC1 223788308 XLNOQJNNFWODIX-GOSISDBHSA-N 493.500 6.011 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)oc2ccccc23)ccc1Cl 223957045 SJEMOGNFBCITOB-UHFFFAOYSA-N 490.968 6.601 0 40 JKAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)no1 223986528 GDUOSBYRACIFRZ-DEOSSOPVSA-N 461.606 5.729 0 40 JKAB Cc1cc(C)cc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 224074053 HMGHADUVJHVDTO-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2ccc(Cl)cc2)cc1 224156851 JIHWYVHIWOZJOQ-JCMHNJIXSA-N 471.047 5.530 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(SC)c2)cc1COc1ccc(-c2ccccc2)cc1 224556786 VCRTYCUNDGFERD-UHFFFAOYSA-N 469.606 7.306 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224618727 WYMWESUETDYYPT-BJKOFHAPSA-N 461.974 6.186 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 224774086 FDGDMOAJWGNTKM-OAQYLSRUSA-N 453.385 5.255 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3C(C)C)S(C)(=O)=O)cc2)cc1C 224841882 QENUFGBELNDSFJ-UHFFFAOYSA-N 494.657 5.202 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1cccnc1 224861577 PKGJXMZMAGPUFZ-RPBOFIJWSA-N 490.032 5.479 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 224880950 LFYPNNSOMWEBAX-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224911515 AIOAXGIKHYHLIN-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225170416 ATVIXZIJSOGHEF-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1 225250703 FVSUTDGVMQCVJO-SJORKVTESA-N 497.488 5.567 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 225280627 CFQVUYTUVRIHLJ-MUUNZHRXSA-N 472.629 5.239 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(CC)cc1 225337060 XPORJTDYPSVCKD-PMERELPUSA-N 484.684 6.046 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 225355009 ZBCUODQUFCSUNU-UIOOFZCWSA-N 499.592 6.004 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)cc1 225426872 SIQHDVAKHBRQEW-HHHXNRCGSA-N 477.048 5.747 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225480028 FIGNYEGYGZPOIG-XMMPIXPASA-N 475.460 6.182 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225488107 UWURJAMBSUQYND-AUSIDOKSSA-N 461.071 5.934 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(F)cc1 225596132 KBLVYTOQXMNHRA-RRPNLBNLSA-N 499.615 5.321 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 225632552 YEUHJSAEFMAGQP-AWEZNQCLSA-N 473.853 5.681 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 225715474 CTTWSICAFIEIDF-PGRDOPGGSA-N 479.448 5.711 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc(OCc3ccccc3Cl)c2)sc2c1CCCC2 225777410 HLGBVPKONMVHAZ-UHFFFAOYSA-N 469.990 6.288 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)c1 225883943 BOOOLJVOIBWFDM-MHZLTWQESA-N 464.631 5.064 0 40 JKAB C[C@@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225937513 YSGDBSNITDYPCL-GOSISDBHSA-N 493.080 5.373 0 40 JKAB O=C(c1ccnc(Cc2ccc(F)cc2)c1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257213111 CGFCAAHXNGBUDQ-QFIPXVFZSA-N 473.523 5.549 0 40 JKAB Cc1nc2cc(CCC(=O)N3CCCC[C@@H]3c3n[nH]cc3-c3ccc(C(F)(F)F)cc3)ccc2[nH]1 257267509 MHPKGAQEZMREFW-HSZRJFAPSA-N 481.522 5.967 0 40 JKAB COc1cccc(-c2cccc(CN3C[C@@H](c4ccc(F)c(F)c4)[C@@]4(CCCC(=O)N4)C3)c2)c1 257287431 PPYNIOXCPRQPDC-RBJSKKJNSA-N 462.540 5.279 0 40 JKAB O=C(O)c1sc([C@@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1CCc1ccc(F)cc1 257315063 UZTGKQAVFJMFGX-FQEVSTJZSA-N 472.969 5.325 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)N[C@@H](C)c2ccccc2)c1C 408580965 SANJYZCEFHPECS-SFHVURJKSA-N 488.975 5.111 0 40 JKAB O=C(Nc1cccc(F)c1)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Cl)ccc21 408582765 XMYKKCJJZYEPKF-UHFFFAOYSA-N 485.302 5.048 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 408621702 LXOIRPFVZRVORR-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)cc1OC 408632354 DVBMRQLTGUQVFB-UYRXBGFRSA-N 459.955 5.244 0 40 JKAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1Cl 408645134 HLNSNMAZDQTLEV-IAGOWNOFSA-N 493.774 5.062 0 40 JKAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)c3ccccc3C2=O)cc1C 408645786 IHVHXRCVNNMOLG-UHFFFAOYSA-N 481.335 5.147 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1C 408648072 XGDMFFZJVJSFMU-UHFFFAOYSA-N 479.363 6.621 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1C 408675939 CFRHENZVSCALOZ-RAWLKHAVSA-N 498.582 5.952 0 40 JKAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1Cl 408679216 VKBYOZUKMBXOMN-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5cccc(C)c5)cc4)cc3)C(=O)[C@H]2C1 408682997 MELVTAFKOOQMGU-UIOOFZCWSA-N 466.537 5.885 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)Nc4ccccc4)c3)c3cccc(C)c3n2)cc1 408686104 SAWASDTYZJWZMH-UHFFFAOYSA-N 487.559 6.723 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cccc(Cl)c3C)n2)c(C)c1 408694841 MRBMJOSVVHPIJQ-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(Br)cc2)c(C)c1 408696454 BNYGYYFVUWKOCE-UHFFFAOYSA-N 490.357 5.353 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705210 ZTRGXUIOLYPMNP-LJAQVGFWSA-N 499.035 7.034 0 40 JKAB CC(C)(C)CC(C)(C)NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)c2ccccc12 408722891 YEFPWKSLOQCPOQ-UHFFFAOYSA-N 464.587 5.134 0 40 JKAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OC 408779867 MMWVMCRWNKTWGF-CNEDASOKSA-N 463.397 5.018 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1\S[C](Nc2ccccc2)N([C@H]2CCCC[C@H]2C)C1=O 408814898 HZTCJALJWDUWMS-PDMLIXRGSA-N 456.031 6.793 0 40 JKAB O=C(Nc1ccc(I)cc1)/C(=C/c1ccccc1Cl)c1ccccc1 408926638 VKYYSAVRGHZHOD-XMHGGMMESA-N 459.714 6.124 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 409026855 AFTIDOGFRHWVDC-UHFFFAOYSA-N 496.938 5.755 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1c(CC)cccc1CC)S(=O)(=O)c1ccccc1 409121760 ZWMCFXHGBPKVOC-UHFFFAOYSA-N 466.603 5.044 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCCOc4ccccc4)cc3)C2=O)cc1 409164811 OEWJORHFFSMVQP-JJIBRWJFSA-N 488.565 5.128 0 40 JKAB C[C@@]12C(=O)N(c3ccccc3OC(=O)c3cccs3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 409196909 RYQZASDRUSDKCL-ZCPMNMJCSA-N 491.568 5.754 0 40 JKAB Clc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Cl)c2)cc1Cl 409201580 WKYKVLMMSMUABR-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409234085 YVNRRLSQIFMFRA-LPYMAVHISA-N 480.923 5.550 0 40 JKAB Cc1ccc(NCc2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1Cl 409265868 WIYFIUROHOVQSO-UHFFFAOYSA-N 498.237 7.547 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 409410554 NYRBQSUYSCNFNH-UHFFFAOYSA-N 489.062 5.588 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccccc4)ccc3O2)cc1 585268100 VVPZXMKLFLZZCI-PMERELPUSA-N 471.597 5.863 0 40 JKAB COc1cccc(OCC(=O)N2CCCCCCCCN(C(=O)C3CC3)c3ccccc3C2)c1 643569666 PDISGCAYVVJFPQ-UHFFFAOYSA-N 464.606 5.200 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2C2CCCCC2)cc1 873249 PPQKDAUTLRMNAT-UHFFFAOYSA-N 456.999 5.708 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3cccc(Cl)c3)cc2c1 879332 SCLZCEKZHOIVOE-UHFFFAOYSA-N 479.005 5.374 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2cccc(Cl)c2)cc1 925420 XQPFAIDHFKORIZ-UHFFFAOYSA-N 479.993 5.272 0 40 JKAB O=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)Nc1cc(Cl)ccc1Cl 1337146 GATZXWGWQHNFRC-UHFFFAOYSA-N 465.381 5.017 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CCc1cccs1)Nc1ccc(Cl)cc1 1442551 XUOMTBLHVYVDQX-HXUWFJFHSA-N 488.009 5.114 0 40 JKAB Clc1ccc(CSc2ncnc(SCc3ccc(Cl)cc3Cl)c2Cl)c(Cl)c1 1675975 YOVDCBZOKBOOCD-UHFFFAOYSA-N 496.699 8.328 0 40 JKAB O=C(N/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)N1CCCCC1)c1ccccc1 1793975 AQDIHZZSQUORIG-MEFGMAGPSA-N 476.580 5.323 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CN1CCCCCC1 1894950 RPMJORSGDGHGSF-HHHXNRCGSA-N 452.642 6.829 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1C 1911800 OBONHAWKGPCTEW-AWEZNQCLSA-N 478.397 6.613 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc(C(C)(C)C)cc1 1927117 UPHNFPIEZDPZNF-UHFFFAOYSA-N 467.587 6.159 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1c(NC(=O)C(F)(F)F)sc2c1CC[C@@H](C(C)(C)C)C2 2182421 VYCBAOJSEFWXRN-GFCCVEGCSA-N 482.524 5.439 0 40 JKAB COc1cccc(NC(=O)CSc2nc(SC(C)C)nc3sc4c(c23)CC(C)(C)OC4)c1 2198888 BFYIHPWLXSYVEF-UHFFFAOYSA-N 489.688 5.783 0 40 JKAB CCN(CC)c1ccc(-n2c(N)c(C(=O)NCc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 2247733 NFZVSZCRKDWPNU-UHFFFAOYSA-N 499.018 5.586 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)nc(N)c23)C1 2265986 IJIYBUALWBOEDL-CYBMUJFWSA-N 490.492 6.162 0 40 JKAB COc1ccc([C@H]2Oc3ccc(F)cc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 2306080 YJOSFOJDEZXBSS-BJKOFHAPSA-N 495.341 5.945 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCc3ccccc3Cl)n2C)cc1 2321511 VBJYGQCRTQZHKS-UHFFFAOYSA-N 464.978 5.689 0 40 JKAB CC(C)(C)c1oc2cc(Br)c(OCc3cccc(Br)c3)cc2c1C(=O)O 2352419 WKOJTHBMYVHDFZ-UHFFFAOYSA-N 482.168 6.533 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2417135 VPFBQULDNPLAQF-IBGZPJMESA-N 497.370 5.387 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)NCCC1=CCCCC1 2625372 RVFSZKLLANZQNJ-SFHVURJKSA-N 452.649 5.542 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cc(C)ccc5C)CC4)ncnc32)cc1 2714351 YFKBQDMZLICYIE-UHFFFAOYSA-N 473.624 6.339 0 40 JKAB CC[C@@H](Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)Nc1cccc(C)c1 2969246 XTRVAGXZYNINLG-HSZRJFAPSA-N 499.644 5.151 0 40 JKAB CCN(CC)c1ccc2c(c1)OC(=O)N(c1ccc(Cl)c(Cl)c1)[P@@]2(=O)N1CCOCC1 3182781 AAAFNBRWMXGUCX-HKBQPEDESA-N 484.320 5.009 0 40 JKAB Nc1cc(Cl)ccc1C(=O)O[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 3270201 RALCWJGZENQMSC-LJQANCHMSA-N 483.273 6.131 0 40 JKAB CCCCc1ccc(NC(=O)COC(=O)c2cc(Br)c(Br)s2)cc1 3289228 CYQCZEPMUPSSAI-UHFFFAOYSA-N 475.202 5.411 0 40 JKAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 3323217 ZLROOGCPIQVNRP-UHFFFAOYSA-N 461.580 5.016 0 40 JKAB Cc1oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2c1C(=O)OCc1ccccc1 3368295 NYSCWEFSVJFTSG-UHFFFAOYSA-N 455.919 5.552 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 3446526 JRIBKOBLKTVQPL-MBSDFSHPSA-N 455.583 5.060 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n(-c3nc(-c4ccc(Cl)cc4)cs3)n2)cc1OC 3766608 JDWKFPSPIFRLME-UHFFFAOYSA-N 465.884 6.352 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1cccnc1 3865081 QZJIDEFRERTWOZ-BQNHTFQTSA-N 465.615 7.220 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1 4123003 IDTSDTRWNBXQLM-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 4181735 VFCBSJIUERGMTH-RYUDHWBXSA-N 454.855 5.611 0 40 JKAB Cc1cc(NCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1 4217391 GZIJBIYIMDKOSA-UHFFFAOYSA-N 454.662 8.045 0 40 JKAB in-man c1ccc(C(=C2C(=C(c3ccccc3)c3ccccc3)c3nc4ccccc4nc32)c2ccccc2)cc1 5662681 IZHAGRUKTDYUDO-UHFFFAOYSA-N 484.602 8.562 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NC45CC6CC(CC(C6)C4)C5)c3N2)cc1 7060046 ZMFMOZDOVZHYCT-VQCZOHARSA-N 474.527 5.251 0 40 JKAB Cc1cc2nc3s/c(=C\c4cn(Cc5c(F)cccc5Cl)c5ccccc45)c(=O)n3c2cc1C 8426000 WVRSZLUQRGXKSF-ROTLSHHCSA-N 487.987 5.869 0 40 JKAB Cc1cc(C)c(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c2N)c(C)c1 8446010 QIYVNSACULAWCV-UHFFFAOYSA-N 498.051 8.043 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O 8449010 XJLCXBJPJKIGQO-WDUKFBBWSA-N 474.384 6.412 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](CC(C)C)n2nc(SCc3ccccc3C)nc2N1 8594862 DEQIDYVMOSCYNM-HSZRJFAPSA-N 475.662 6.421 0 40 JKAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)ccc1OCc1c(C)noc1C 8721497 GKBPGOCAMNTYKE-MHZLTWQESA-N 499.523 5.379 0 40 JKAB Cc1ccc(-c2onc3ccc(-c4cc(C(=O)O)c5cc(Br)ccc5n4)cc23)cc1 8763749 PHRGLUFDJKPFLZ-UHFFFAOYSA-N 459.299 6.479 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1F)c1ccc(F)cc1 8810843 LOBZXLAARYMNQF-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)nc2c1 8833119 XQDNOUVSLKDCSP-UHFFFAOYSA-N 485.996 6.991 0 40 JKAB CCCCOc1ccc(-n2c(N)c(C(=O)N[C@@H](C)CCCC(C)C)c3nc4ccccc4nc32)cc1 8871076 FIGXMJJILSLZTI-FQEVSTJZSA-N 487.648 6.279 0 40 JKAB Cc1ccsc1CN(C(=O)c1sc2cccc(Cl)c2c1Cl)[C@@H]1CCS(=O)(=O)C1 8917666 AXXDKENULYEDTO-GFCCVEGCSA-N 474.456 5.408 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 8943771 ZZPAOOTVTROOEN-UHFFFAOYSA-N 454.939 5.002 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 9119245 FJTQEOXNVXQCBE-UHFFFAOYSA-N 484.637 5.572 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccncc1 9128829 KTXSYWKOGNWJQZ-CQSZACIVSA-N 469.492 5.174 0 40 JKAB COc1cc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC 9129055 VXYIFHRLTNLBIV-UHFFFAOYSA-N 492.641 5.057 0 40 JKAB Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1 9151881 ZGACVEHUANZUHA-UHFFFAOYSA-N 457.599 5.434 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(Cl)cc4F)sc3n2)cc1OC 9159324 IIMXLKCSOHIKNA-UHFFFAOYSA-N 457.914 5.608 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccccc3C)CC2=O)c1 9192738 SGZJPANFVBAQNQ-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)[nH]2)cc1 9199498 REEBRQRWBNPHQJ-UHFFFAOYSA-N 468.932 6.172 0 40 JKAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccc(Cl)cc3)CC2=O)c1 9210804 YQCRTHVZJZRMJR-NRFANRHFSA-N 474.004 6.378 0 40 JKAB CCc1ccc(CN(Cc2cccnc2)C(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1 9224225 NMCZVFCJOJZVDN-UHFFFAOYSA-N 462.550 5.154 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1Cl 9238325 PZHSQBFCNCLGCT-NHCUHLMSSA-N 479.968 5.444 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2cccc(C)c2C)cc1 9295380 UXWREWSVSVXVJO-JWQCQUIFSA-N 485.613 5.180 0 40 JKAB O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2Cl)n1-c1ccccc1 9302076 VWLLRRGOJOZKCB-JLHYYAGUSA-N 484.724 5.814 0 40 JKAB O=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cccc2ccccc12 9347255 JEPZORZQPFPTOE-UHFFFAOYSA-N 463.562 6.817 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1c(C)cc(C(C)(C)C)cc1C 9375379 MXEMGOJYHCZLHI-MHZLTWQESA-N 499.724 7.223 0 40 JKAB Cc1ccc(CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2cccc(Cl)c2)cc1 9382918 RKFCNXQTUFJLNT-UHFFFAOYSA-N 479.030 5.946 0 40 JKAB Cc1nc2ccccc2nc1CSCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 9449146 CHKXOIOLXKEUGV-FQEVSTJZSA-N 464.641 5.672 0 40 JKAB O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 9449751 OSPPFOQHDYUKSN-UHFFFAOYSA-N 483.738 7.967 0 40 JKAB CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(OC)cc1OC 9518333 IDYISBIYYVIJLF-UHFFFAOYSA-N 460.486 5.353 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)C1CCN(C(=O)c2cccs2)CC1 9587481 VTASRYJLCULYNV-UHFFFAOYSA-N 485.403 5.794 0 40 JKAB CCn1c(SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)nnc1-c1ccoc1C 9664363 VTQCFSVLYNXPJJ-HXUWFJFHSA-N 456.568 5.065 0 40 JKAB O=C(Nc1ccccc1)N1CCC[C@H](C(=O)N2CCc3sccc3[C@@H]2c2cccs2)C1 9683469 GJQZOPIRWKCZEJ-HTAPYJJXSA-N 451.617 5.228 0 40 JKAB O=C(COCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccc(OCc2ccccc2)cc1 9805679 IBDOKGYFUZANPI-UHFFFAOYSA-N 459.329 5.166 0 40 JKAB CSc1ccccc1NC(=O)[C@@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 9881587 JGBLHYMZSGTIJI-QGZVFWFLSA-N 485.654 5.234 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2OCc2ccccc2Cl)n2ncnc2N1 9892460 UASMANPVKBDBDU-VWLOTQADSA-N 485.975 5.747 0 40 JKAB COc1ccccc1NC(=O)CNc1nc(Nc2cc(C)cc(C)c2)nc(Nc2cc(C)cc(C)c2)n1 9933726 YMCPJHFUYSJKFD-UHFFFAOYSA-N 497.603 5.652 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1cc(C(F)(F)F)ccc1Cl 9950911 JESFEJIJBMSQEZ-UHFFFAOYSA-N 491.926 6.164 0 40 JKAB CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)c(C)c3)cnc3ccc(CC)cc23)cc1 9969484 ZAEGKDXWVHWDNT-UHFFFAOYSA-N 473.594 5.877 0 40 JKAB O=C(Nc1cccc2ccccc12)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128609 AYHGEOSTSJMINB-XMMPIXPASA-N 464.974 5.022 0 40 JKAB Cc1cc(C)c(NC(=O)C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c(C)c1 10166188 ZIWPMVZMDUNFFC-UHFFFAOYSA-N 461.509 5.052 0 40 JKAB CC(C)c1ccc(CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C2CC2)cc1 10258000 YRIKIXVJVXXFQS-UHFFFAOYSA-N 475.054 5.055 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cc(Cl)cc(Cl)c4)cc3C[C@H]2C)cc1 10326792 GRIYZZGEPWUVQI-OAHLLOKOSA-N 475.397 5.694 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2)cc1 10329780 MAKIFZSNCOXUAV-UHFFFAOYSA-N 450.604 5.665 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2C)cc1 10336223 DSOLOHCQBKDAIJ-UHFFFAOYSA-N 486.593 5.936 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@]32C(=O)Nc3ccccc32)cc1 11612241 RIHTWEUTBQXIRY-URXFXBBRSA-N 460.331 5.106 0 40 JKAB Nc1ncc(-c2ccc(Br)cc2)c(-c2ccc(OCc3ccc(Cl)cc3)cc2O)n1 11866368 KFAYGLOXRQFRLV-UHFFFAOYSA-N 482.765 6.093 0 40 JKAB biogenic CC(C)c1ccc(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccco4)c3c2N)cc1 12250024 MNMAWFXCHIJLSJ-UHFFFAOYSA-N 488.012 7.835 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@H](c2ccc(Cl)cc2)OC3=O)sc(C)c1C 12274619 JWWCHGXKOFKCLG-HXUWFJFHSA-N 483.973 5.902 0 40 JKAB CCOc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(OC)c2)N(c2ccc(OCC)cc2)C3=O)cc1 12411958 MYNLPLHXYOVARK-HHHXNRCGSA-N 469.541 5.633 0 40 JKAB COc1ccc(C(=O)N(Cc2ccco2)[C@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1OC 12479485 YAWSLGZHVJJECB-SANMLTNESA-N 478.589 5.151 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(Nc2nc(-c3cccs3)nc3ccccc23)c1 12632825 GBWNTLCFKNTDII-UHFFFAOYSA-N 490.510 7.373 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)c1 12711783 ZMGVFUQUJUVMAO-UHFFFAOYSA-N 481.986 6.320 0 40 JKAB O=C(c1cccc(OC(F)F)c1)N1CCN(C(=O)[C@@H]2CCCC[C@@H]2c2nc3ccccc3s2)CC1 12742061 RBUNPJZBPXSJHU-VQTJNVASSA-N 499.583 5.156 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](C(=O)N[C@@H]3CCSc4c(F)cccc43)C2)c2ccccc12 12764624 WRSXBZKWRNVPNV-GAJHUEQPSA-N 478.589 5.193 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 13065051 YODHOQPRVWSUNX-VWLOTQADSA-N 476.669 5.923 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nc2scc(-c3ccccc3)c2c(=O)n1C 13096501 PJJBNHDFJDTUHT-UHFFFAOYSA-N 450.585 5.556 0 40 JKAB O=C(c1cc(-c2nnc(-c3ccc(Cl)cc3)o2)n(C2CCCC2)c1)c1cc(F)ccc1O 13097520 PGSBAWZBKYXKHT-UHFFFAOYSA-N 451.885 6.049 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3ccc(C(C)(C)C)cc3)c2)cc1 13131059 CTVXTOZMFVRYOP-UHFFFAOYSA-N 451.588 5.475 0 40 JKAB Cc1ccc2cc(CN(C3CCCC3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 13498586 XAFVAKAOXJRNRM-MHZLTWQESA-N 484.648 5.208 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13499018 LPUVHGRNHZCZGI-HHHXNRCGSA-N 484.648 5.646 0 40 JKAB CCc1cc2ccc(C)c(C)c2nc1SCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 13503577 FSIRVHDPWQINTE-UHFFFAOYSA-N 491.081 7.989 0 40 JKAB CC1(C)Cc2c(c(NCc3ccccc3)nc(-c3ccccc3)[n+]2CCc2ccccc2)CO1 13770415 WQVOVWAYUPHPHT-UHFFFAOYSA-O 450.606 5.742 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 14153440 JWPBAJJYJYQRFV-VWLOTQADSA-N 466.628 5.025 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)C(c4ccccc4)c4ccccc4)c3)oc2c1 14272199 YFICADMJQLWPCQ-UHFFFAOYSA-N 452.941 7.227 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 14273645 ZFROCJSDJMYLJM-QHCPKHFHSA-N 457.618 5.540 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)c(C)cc1I 14275956 JSXWXRFVZWXRTF-UHFFFAOYSA-N 482.387 5.070 0 40 JKAB CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 14277238 KBGFUIOWXMQMBO-UHFFFAOYSA-N 489.428 5.132 0 40 JKAB Cc1nnc2sc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)c3)nn12 14279028 GWNQVUVAULZKDL-JXMROGBWSA-N 496.379 6.380 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1C=C(C(=O)Nc1ccccc1F)C(=O)Nc1ccccc1F 16441709 NVZVPFXBFFXJDX-UHFFFAOYSA-N 472.495 5.428 0 40 JKAB O[C@H](COC1CN(c2ccccc2)N(c2ccccc2)C1)Cn1c2ccccc2c2ccccc21 16488991 VOBDVRPBWFJAMX-VWLOTQADSA-N 463.581 5.482 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(Cl)c(Cl)c3)nnc2-c2ccccn2)cc1 16789543 XNTXLAFFYPJFSP-UHFFFAOYSA-N 471.369 5.620 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2c(-c3ccccc3)csc2c1=O 16845028 KJCHNLRFKDEUFZ-UHFFFAOYSA-N 459.955 5.185 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1ccccc1OC(F)F 16868531 RXSIOQASRICVHG-CYBMUJFWSA-N 494.951 5.566 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1 19823193 RWEOUEMERRKIMP-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(CN2CCc3ccccc32)cc1 19934260 XXOGZKIMXLTJDG-UHFFFAOYSA-N 451.526 5.025 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2F)Cc2ccc(Cl)c(Cl)c2)cc1 20011556 VFZMIRHFMBOHIC-UHFFFAOYSA-N 499.366 5.410 0 40 JKAB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3ccc4ccccc4c3)cc2)CC1 20241865 HEMOTQHBHNYJBJ-UHFFFAOYSA-N 451.570 5.423 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1)S(C)(=O)=O 20457511 GZXDZHMRLIZZAO-LJAQVGFWSA-N 498.648 5.789 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 20490909 PRQBMWDCXLIRBN-DNQXCXABSA-N 486.572 5.312 0 40 JKAB COc1c(C(=O)Nc2cccc(-c3nn4cnnc4s3)c2)cc2ccccc2c1Br 20528529 BCZAWYXAYIKDLT-UHFFFAOYSA-N 480.347 5.029 0 40 JKAB Cc1ccc(Sc2ccc(NC(=O)c3occc3CS(=O)(=O)c3ccccc3)cc2)c(C)c1 22020323 PAJJFTMVJKQFBJ-UHFFFAOYSA-N 477.607 6.274 0 40 JKAB O=C(Oc1ccc(Br)cc1Cl)c1nn(Cc2ccccc2)c(=O)c2ccccc12 25046127 PJRZYSWYRIXSSH-UHFFFAOYSA-N 469.722 5.080 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCCCCC2)cc1 27662247 BSKRCBFVZUWTOJ-JOCHJYFZSA-N 485.422 5.859 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cc(Cl)ccc1Oc1ccccc1 28208546 KOPLCTUIPCOGOB-UHFFFAOYSA-N 485.005 5.488 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1 28226167 RTTNAMNSZYVPBH-UHFFFAOYSA-N 480.517 5.359 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C1\NC(=S)N(c2ccc(Br)cc2)C1=O 32110007 SSTSLOSQZWWACN-AUWJEWJLSA-N 458.164 5.027 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4cc(C)c(Cl)c(C)c4)ccc3o2)cc1C 32116654 NKRXFXURPQGZBE-UHFFFAOYSA-N 494.016 6.274 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(Cl)c(Cl)c1 32116725 ICSVNVQXRIDBAO-UHFFFAOYSA-N 478.129 6.522 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1 32908711 JJUYUULFSTZYDN-UHFFFAOYSA-N 456.565 5.287 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2-c2ccc(C)cc2)cc1 33758304 JDBZYISRYIKABP-UHFFFAOYSA-N 486.641 6.065 0 40 JKAB CCOC(=O)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cc1 34703270 AEPALJLWULCZCQ-UHFFFAOYSA-N 490.006 5.126 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)S/C2=C\c2ccc([N+](=O)[O-])cc2)cc1 35053000 JQOXYJDJLCURGZ-IBNIFWCESA-N 484.537 6.061 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccccc3)c(Cl)c2)cc1 38772840 VZXTYSXMVXUZGO-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 38860792 QEROVJACIVGLEM-LJQANCHMSA-N 455.385 6.636 0 40 JKAB COc1cc(OC)cc(OCC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1 44902071 XLXWDMWOSKAKDQ-UHFFFAOYSA-N 462.546 5.271 0 40 JKAB CCc1ccc(Cn2c(=O)c3sccc3n3c(SCc4ccc(F)cc4Cl)nnc23)cc1 45922295 YQZGCCOQMWHMLZ-UHFFFAOYSA-N 485.009 5.801 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)Nc3nnc(SCc4ccc(C)cc4)s3)no2)cc1 46086889 IPSFMQFSSXTWOI-UHFFFAOYSA-N 480.615 6.225 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 57312886 CABVJRWWPNPKSJ-NTCAYCPXSA-N 456.954 7.529 0 40 JKAB CCCCOc1ccc(C(=O)N(C(=O)c2ccc(OCCCC)cc2)c2ccc(Cl)cn2)cc1 59267042 ISMMMWHQHFEKIJ-UHFFFAOYSA-N 480.992 6.580 0 40 JKAB CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c1 59557285 XOHVZFJSYLUIDP-UHFFFAOYSA-N 464.009 5.702 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccsc3c2=O)c1 67209391 FIDYSKPLVJLRIX-UHFFFAOYSA-N 475.517 5.505 0 40 JKAB Cc1cccc(CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc3c(c2)OCO3)c1 67259792 SFDJJZQXDMFCLK-UHFFFAOYSA-N 456.523 5.520 0 40 JKAB Cc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=N\c2ccc(OC(F)(F)F)cc2)nc1 67294380 LBLIHSIGEPAODT-SLMZUGIISA-N 455.392 5.225 0 40 JKAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)ccc1OCC(C)C 96113761 YQZWGLLBFCRDLI-IGKIAQTJSA-N 485.536 5.368 0 40 JKAB biogenic O=C(CSc1nnc(-c2cccnc2)o1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 96497221 QMDIUTJWTDDQSR-IYAMDARUSA-N 487.541 5.233 0 40 JKAB CCN(C(C)=O)c1nc(/C=C2/CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)O)cs1 96930339 WYLKMLHOZFWTMT-MOSHPQCFSA-N 498.608 5.319 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c(C)c1 97955192 XIPBWSMXBRJSGS-VABKMULXSA-N 467.352 5.661 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(=O)O[C@H]2C[C@]3(C(C)C)CC[C@]2(C)O3)cc1 100941436 YXOIJWVOPLUIGT-HVCNVCAESA-N 457.592 5.059 0 40 JKAB COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](OC(=O)Nc2ccccc2)CC1 100941855 ACCHYZSJAZWAIX-UEZMCPDZSA-N 458.558 5.554 0 40 JKAB CC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)[C@H]3[C@@H]4C[C@H]5OC(=O)[C@H]3[C@H]5C4)cc2)cc1 102102539 YVYMOWYJDQXWCM-KSEXKNSKSA-N 467.565 5.941 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Br)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1C 102700116 VKVKBVQYPQPHFH-YTFSRNRJSA-N 477.358 5.117 0 40 JKAB c1ccc([C@H](c2ccc3c(c2)CCCC3)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 104339857 TYDBMRRDQVXZID-PGUFJCEWSA-N 464.652 8.732 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NC1CCCCCC1 107883024 KIAYXXCTRQYJKD-UHFFFAOYSA-N 471.406 5.012 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(Cl)cc2Cl)cc1OCc1ccccc1 108978701 UOHNXKGDQCZMSF-UHFFFAOYSA-N 495.200 6.986 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1cccc(Cl)c1 138541203 PPVJTPDLNCDUQT-UHFFFAOYSA-N 452.894 5.033 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 205655752 KJJGTNGEJRYWAT-AUEPDCJTSA-N 479.941 5.884 0 40 JKAB CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4)C3=O)o2)ccc1Cl 214128007 JGFCEQUQAUCYTJ-FYJGNVAPSA-N 467.930 6.013 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222551997 XEVDADWXAMUIEC-MUUNZHRXSA-N 488.697 5.641 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222581227 HZTMWCXMYGSCJG-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)(C)C 222675756 YQYNLLNGHOICGM-MRXNPFEDSA-N 451.394 5.013 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(Br)cc4)o3)N21 222711944 UOOMEVDPHUOZLF-ORYQWCPZSA-N 454.393 6.084 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC)cc1 222729741 HTQKOCYKSWYMNI-RUZDIDTESA-N 499.438 5.321 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n(-c2cccc(Cl)c2)c1C 223297224 ZKVAJSAQELIMJE-TUSQITKMSA-N 481.065 5.602 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCSC3CCCCC3)cc2)S(C)(=O)=O)c1 223307811 MZVKRTCGCSIWSZ-UHFFFAOYSA-N 474.692 5.065 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccc(C)cc4)s3)ccc2C)cc1 223327425 LVKNOCFHEZYPDL-UHFFFAOYSA-N 478.599 5.183 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(Cl)c1 223330169 RWTTVEMZLNJVIT-LJQANCHMSA-N 473.853 5.433 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2ccc(OC(C)C)cc2)cc1 223338321 OPEVDRWKNUVIHS-BWAHOGKJSA-N 462.615 5.364 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1C(C)C 223360347 BSROQVXDJKMDFF-ZWKOTPCHSA-N 481.058 5.121 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 223459264 ZLNQJHKPWCDTIA-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccncc1 223513786 ZCIRBOYLJBYGFT-PKTZIBPZSA-N 481.408 6.216 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 223700179 KDTYRXMAVUTKGN-JIPXPUAJSA-N 495.038 5.967 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c1 223926398 FKNCZNAHYQNSLO-WUFINQPMSA-N 495.652 5.194 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224032240 VJIMLHURZUTLIW-LOSJGSFVSA-N 499.548 5.254 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)ccc1NC(=O)C(C)C 224083420 VRMVKLFSQCLFJF-CLJLJLNGSA-N 487.673 5.915 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 224151523 GZTXULAHRWETOB-HHHXNRCGSA-N 492.660 5.534 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 224158039 JNIDKFSRNJLGPH-AREMUKBSSA-N 463.021 5.439 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccc(Cl)cc1 224163643 OGQRBJHYFLPIGW-UHFFFAOYSA-N 470.274 6.852 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1C 224278059 ZPVXISSJWIRZNA-DQEYMECFSA-N 468.582 5.364 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1ccncc1 224359231 UTJUYGOJUUVDBO-VSGBNLITSA-N 481.669 6.244 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1COc1ccccc1C(C)(C)C 224512828 BLTVNUWYZGLTFY-UHFFFAOYSA-N 461.558 6.001 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 224530414 SLESYYGWBSSWSU-DEOSSOPVSA-N 489.081 5.448 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 224664131 JHOQBXVRJHLOPD-HXUWFJFHSA-N 457.014 5.120 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 224669206 KQFGQKJGEHCEIA-HXUWFJFHSA-N 463.021 5.902 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)cc(C)c1Cl 224727672 OCMQKAWNKOUZTO-QGZVFWFLSA-N 495.845 5.040 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1 224761302 VUSGACBAFQMDAX-LJQANCHMSA-N 459.055 5.688 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Br)cc1 224779473 FPEDOTBFBYTPTD-INIZCTEOSA-N 497.886 5.279 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 224801089 XXJYTRCVRWFLGL-QHCPKHFHSA-N 493.475 5.877 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224864387 MBQLCZZYAQARKW-HHHXNRCGSA-N 493.047 5.500 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1F 224911691 GYWSPJVUMRSLIQ-DNQXCXABSA-N 498.410 7.273 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 224937775 DAFIZDAVQHHCOC-QGZVFWFLSA-N 465.421 5.439 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(C3CCCCC3)c2)N1CCCNc1ccccc1 225059013 VFDZRDHGBWXYTR-IZZNHLLZSA-N 459.663 5.863 0 40 JKAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)ccc1Cl 225143630 GDGIIOBSYUVOMP-SFHVURJKSA-N 477.432 5.547 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccccc1 225160581 MJOBFOGAYUNSIY-DEOSSOPVSA-N 473.082 6.079 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 225199619 ZPZHROJWZUTBNL-IAGOWNOFSA-N 451.007 5.044 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 225300677 ZWMHJSTZCBCQIQ-QZTJIDSGSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 225495813 JSSDJGOWNFTMEH-JPYJTQIMSA-N 495.516 6.257 0 40 JKAB COC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1Cl 225530523 PHRBPPIZOVCQHW-AWEZNQCLSA-N 456.797 6.511 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)cc1 225616622 ZJZSCDXBNVLBKU-RRPNLBNLSA-N 499.615 5.321 0 40 JKAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)c4ccccc4Cn4ccnc4C)C3)n2)c1 257232465 GKYZSFAENAWLQI-AREMUKBSSA-N 464.613 5.554 0 40 JKAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2c(C)cccc2C(C)C)CC1 408559487 XIKCPIYSBORFAL-UHFFFAOYSA-N 479.042 5.210 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(C)cc1 408582807 XWDMPAGFROUFFY-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(NS(=O)(=O)c2ccccc2)cc1 408602977 DOWRYBYJEJMNQT-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB O=C(O)/C(=C/c1cc(Br)ccc1OCc1ccccc1)Sc1nc2ccccc2o1 408635032 WYDBMDUYCNCHAX-BKUYFWCQSA-N 482.355 6.387 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(Oc3cccc(C)c3)cc2)CC1=O 408639521 FTNXYZKHTCEIHV-KRWDZBQOSA-N 450.922 5.441 0 40 JKAB CCc1cc(Br)ccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408640484 IWUCUEIJWRPHAG-GFCCVEGCSA-N 456.167 5.310 0 40 JKAB C[C@@H](NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1 408670274 ZCUVSHVSVBWCIK-LJQANCHMSA-N 494.975 5.662 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2ccc(C)c(Cl)c2)c1 408696955 CQRADMHNCJOSEF-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCOc1ccc(NC(=S)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 408735332 NDWDRRDJSNZBFE-UHFFFAOYSA-N 476.605 7.171 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)cc3s2)c1 408750568 OVKKHYUYBZNLQQ-OALUTQOASA-N 497.642 5.473 0 40 JKAB COc1ccc(COc2ccc(-c3nc(O)c4c5c(sc4n3)CCCCC5)cc2OC)cc1 408991567 QKRKCZMGQUXOIE-UHFFFAOYSA-N 462.571 5.929 0 40 JKAB C[C@@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)oc1ccccc12 408999273 QKEYPTGOSWMRJI-IQGLISFBSA-N 474.557 6.023 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C1=O 409013942 OVRHIHQGPUCUAB-BRABVMKYSA-N 461.539 5.952 0 40 JKAB Cc1ccccc1CN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409063117 HFOVEUYZDZOVAY-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1ccccc1NCc1cc(Br)cc(Br)c1OCc1ccc(F)cc1 409109843 MNEAEHNNJIMNPT-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB CCOC(=O)c1sc(NC(=O)COc2ccccc2)c(C(=O)Nc2ccc(C)c(C)c2)c1C 409122166 ZWQWTGDYLIYBOQ-UHFFFAOYSA-N 466.559 5.120 0 40 JKAB Clc1ccccc1NCc1ccc(OCc2ccc(Br)cc2)c(Br)c1 409176928 BGOQQMSALWRHMZ-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(OC)cc2)nc1-c1ccc(Br)cc1 409201697 PEIMADNJZSOEMX-UHFFFAOYSA-N 487.419 6.135 0 40 JKAB O=S(=O)(C[C@H](Sc1ccc(Cl)c(Cl)c1)c1ccccc1)c1ccc(Cl)c(Cl)c1 409219379 MGRNXDYIESKRAR-FQEVSTJZSA-N 492.276 7.608 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3c(OCc4ccccc4Cl)ccc4ccccc34)C2=O)cc1 409244673 HCPNJKVFIYSKSZ-WGOQTCKBSA-N 482.967 6.474 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O)Nc1cccc2ccccc12 409345795 LMLXNUMKTKWOBP-YBFXNURJSA-N 485.334 5.416 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cc2cc(Br)ccc2o1 409359538 OUVIIXUVXRKPBT-UHFFFAOYSA-N 485.407 5.821 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O)Nc1cccc2ccccc12 409366517 SYJHFGCGKSJPES-XDHOZWIPSA-N 467.344 5.277 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c1ccc(C)cc1 409389171 MRAWYSCIUVCCGY-UHFFFAOYSA-N 474.582 5.299 0 40 JKAB Cc1ccc(C(C)C)c2c1[C@H]1O[C@@H](COc3ccc(C(C)C)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585267055 GMFHTHPZKKYPQE-TTZMFTMZSA-N 466.618 6.639 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc(N(C)C)cc3)CC2)C1 643578419 BQWNUGWLWYWGAT-UHFFFAOYSA-N 491.720 5.883 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(CC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 2049238305 DSPDEUDGQXLNHO-IXRJKXNGSA-N 458.815 9.275 0 40 JKAB Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)sc2nc3c(c(C(F)(F)F)c12)CCCCC3 664019 VBBVWUVKLBWKJH-UHFFFAOYSA-N 457.880 6.211 0 40 JKAB O=C(OC[C@@H]1CCCN2CCCC[C@@H]12)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1072951 UATSORGDFWLUQU-ZFWWWQNUSA-N 498.958 5.551 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2ccccc2Cl)N2CCOCC2)cc1 1236171 YXKWKRKWWRGNJU-HSZRJFAPSA-N 471.022 5.701 0 40 JKAB CCc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccccc2OC)C(=O)c2cnccn2)cc1 1333058 VQPOYVLQOBMEET-MHZLTWQESA-N 498.558 5.209 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)c1ccccn1)c1cccc(Cl)c1 1338999 RILZPZXYGOLOCG-QFIPXVFZSA-N 453.995 5.634 0 40 JKAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 1411797 ABTFDRMVBSWJMX-ZRDIBKRKSA-N 473.941 6.421 0 40 JKAB O=C(O)c1cccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3)cc2)c1 1433761 FRXZGWGGZFNAJL-UHFFFAOYSA-N 496.475 5.380 0 40 JKAB O=C(C[C@@H](Cc1ccccc1)C(=O)Nc1nc2ccccc2s1)Nc1nc2ccccc2s1 1442712 ACMUJGIUVWHFTI-QGZVFWFLSA-N 472.595 5.732 0 40 JKAB COc1ccc(C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)c2ccc(OC)cc2)cc1 1534476 VDKNTTMQKZZVRH-MUUNZHRXSA-N 451.566 5.936 0 40 JKAB Cc1cc(OCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc(C)c1Cl 1789058 FOHBOXLBLZJRBZ-UHFFFAOYSA-N 453.369 6.456 0 40 JKAB CCCCOc1cccc(C(=O)Nc2cc(-c3nc4cc([C@H](C)CC)ccc4o3)ccc2Cl)c1 1863211 KRFKQTOOTUWMLQ-GOSISDBHSA-N 477.004 8.093 0 40 JKAB Cc1sc2nc(SCC(=O)NCc3ccccc3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1 1927646 GBFWAPKPDUGGCI-UHFFFAOYSA-N 497.645 5.831 0 40 JKAB Clc1ccc([C@@]23Nc4ccc(Cl)cc4[C@]2(c2ccc(Cl)cc2)Nc2ccc(Cl)cc23)cc1 1994977 LDLPAIBISQMESO-UIOOFZCWSA-N 498.240 8.339 0 40 JKAB Cc1ccc(-n2nc(C(=O)c3nc4ccccc4s3)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1 2140914 SZEMLRQNEGRHCU-UHFFFAOYSA-N 499.595 6.919 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc12 2152080 WYODQBJQNDCDLS-QHCPKHFHSA-N 479.573 5.455 0 40 JKAB biogenic Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)Oc3ccc(Cl)cc3Cl)c2c1 2249127 BKUHDYHMBGODQD-UHFFFAOYSA-N 487.180 7.499 0 40 JKAB CCOc1ccc(-n2c(N)c(C(=O)Nc3cccc(Cl)c3)c3nc4ccccc4nc32)cc1 2300839 VIMFXGWVRBNBKN-UHFFFAOYSA-N 457.921 5.460 0 40 JKAB COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)N2NC(SC)=NC2=N3)c1 2336530 DMGGZIZKUHBTLL-DQEYMECFSA-N 468.582 5.499 0 40 JKAB CCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1 2429087 HFUBQEKNRUKJGU-UHFFFAOYSA-N 490.585 5.358 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1cc(Cl)ccc1Cl 2446699 GORMGGXFTXDEJG-UHFFFAOYSA-N 477.348 5.763 0 40 JKAB Cc1cc(C)c(-c2csc(NC(=O)CSc3ncnc4sc5c(c34)CCC5)n2)c(C)c1 2617044 LORCCSCWJGRUBL-UHFFFAOYSA-N 466.657 5.960 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4OC)n2)Cc2ccccc2O3)cc1 2693273 PSHKNCAEGFJJTC-UHFFFAOYSA-N 499.592 5.978 0 40 JKAB Fc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)cc1 2714479 JECSDBTZTLABEP-UHFFFAOYSA-N 483.978 6.207 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)N[C@H](C)c4ccccc4)c4ccccc4n3)ccc2c1 3220057 SINDEPOKQWEBBC-HXUWFJFHSA-N 490.559 6.098 0 40 JKAB CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(Cl)cc1 3303539 TYRMDEMLVMRFCO-RUZDIDTESA-N 462.977 6.232 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 3344449 ABJXLVGVNHYGMQ-ZDUSSCGKSA-N 474.373 5.408 0 40 JKAB C[C@H](Sc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)C(=O)N1CCCc2ccccc21 3349844 YZPRQRIDDGIHSZ-UQBPGWFLSA-N 498.608 5.240 0 40 JKAB Cc1cc(SCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)c(C)cc1Br 3430701 KKRYASDZAFCIGV-UHFFFAOYSA-N 450.732 6.052 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1 6973392 LXHDPPNMKLUASD-PQHLKRTFSA-N 462.549 6.517 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc(OC(=O)c3ccccc3)cc2)c(C)c1 8439100 GKQQDQGWQYFYQW-UHFFFAOYSA-N 499.588 5.867 0 40 JKAB O=C(CSc1nc2ccccc2s1)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccc(Cl)cc1 8453266 ZKUZNDPPWJMNOJ-CPJSRVTESA-N 490.053 6.592 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc3noc(-c4ccc(C)cc4)c3c2)cc1 8763754 WKKVHBGGEIGFET-IZEXYCQBSA-N 471.560 7.354 0 40 JKAB CCc1ccc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3cc(OC)cc(OC)c3)c2c1 8764649 PRWPCXOBNVPJIP-UHFFFAOYSA-N 469.493 6.038 0 40 JKAB biogenic CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccc(C)cc3C)c2=O)cc1 8768576 IHENSWYLQUGCIR-UHFFFAOYSA-N 469.585 5.440 0 40 JKAB O=C(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)NCc1ccc(Cl)cc1 8781799 AXYBXGOCYZSWFL-VGOFMYFVSA-N 456.767 6.011 0 40 JKAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1NC(=O)c1sc2ccccc2c1Cl 8815614 JSUMUHMXELXWNC-UHFFFAOYSA-N 465.018 6.506 0 40 JKAB COc1ccc(OCC(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1 8831834 VZXMDCOBZWEAIH-UHFFFAOYSA-N 459.354 6.296 0 40 JKAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1SCc1cccs1 8862112 SWZQDAWPWNVFHV-UHFFFAOYSA-N 460.628 6.278 0 40 JKAB CCC(C)(C)[C@H]1CCc2oc3cc(C)c(NS(=O)(=O)c4ccc(Br)cc4)cc3c2C1 8870294 ADJGJBWFQLXAMD-INIZCTEOSA-N 490.463 6.846 0 40 JKAB Cc1nc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)ccc1I 8899745 LDQXDTBCKFMWOL-UHFFFAOYSA-N 483.103 5.269 0 40 JKAB CCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9007709 QSTAJHDRRWPOFE-ZCYQVOJMSA-N 463.375 6.480 0 40 JKAB COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccc4c(c3)OCCO4)C[C@H]21 9019675 HOZHSWCIRHTBMH-RUZDIDTESA-N 497.595 5.002 0 40 JKAB C=Cc1ccc(COc2ccc(-c3nc(N)ncc3Oc3ccccc3OCC)c(O)c2)cc1 9058986 NQJFNNFFHUKRFG-UHFFFAOYSA-N 455.514 5.844 0 40 JKAB biogenic Cc1ccc(C(=O)Oc2ccc([C@H]3Oc4ccccc4[C@@H]4CC(c5ccc(Cl)cc5)=NN43)cc2)cc1 9065304 DWJNTUBOYKKMCY-LMSSTIIKSA-N 494.978 7.110 0 40 JKAB O=C(Cn1cc(SCc2ccc(Br)cc2)c2ccccc21)N1CCCCCC1 9118457 SZQOFYPLJKCBSM-UHFFFAOYSA-N 457.437 6.099 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(C)Cc2ccccc2N2CCCCC2)cs1 9207604 CVKMRGOOGOFYRN-FOCLMDBBSA-N 474.630 5.490 0 40 JKAB O=C(C[C@H](Nc1ccc(Br)cc1)c1ccc(F)cc1)c1ccc(Br)cc1 9235299 PHDRNSOUHNLENI-FQEVSTJZSA-N 477.171 6.777 0 40 JKAB CC(C)CC(=O)Nc1ccc(C(=O)CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)cc1 9284820 VTXQZBWXKABSLK-UHFFFAOYSA-N 483.640 5.673 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2cccc(C)c2)cc1 9307662 KXMOSYMBUYPKKV-UHFFFAOYSA-N 462.550 5.511 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2ccc(F)c(F)c2)cc1 9307667 DQVRIYYNYKNXAN-UHFFFAOYSA-N 496.539 5.172 0 40 JKAB CCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3cccs3)c3ccccc23)cc1 9394651 OLZOOCQCKXZSAX-UHFFFAOYSA-N 463.628 5.426 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4o3)[C@@H](c3ccc(C)cc3)C2)cc1 9443969 ZBENNCAJWLYTNB-HSZRJFAPSA-N 457.555 5.615 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1c(Cl)cccc1Cl 9536342 LSFIRGFBCTUJDW-HNNXBMFYSA-N 481.380 5.301 0 40 JKAB CCn1c(SCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)nnc1-c1ccc(Cl)cc1 9592072 BOSWRFJNBUOVOI-GOSISDBHSA-N 484.050 5.684 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccnc3Cl)nnc2-c2ccccc2)cc1Cl 9633365 UELIUHYYCZYGFO-UHFFFAOYSA-N 486.384 5.376 0 40 JKAB CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc21 9731405 XHFMAXJECFINRY-XMMPIXPASA-N 458.396 5.354 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)c1 9933755 FLHNNMDIIZCUCV-KRWDZBQOSA-N 489.530 5.693 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)cc1OC 10000203 WGOXCNFYVHRXLX-UHFFFAOYSA-N 493.610 5.605 0 40 JKAB C[C@@H]1C[C@@H](N(c2ccccc2)S(C)(=O)=O)c2ccccc2N1C(=O)c1ccc(Cl)cc1 10153317 CKYKYQSZDSIEFH-UZUQRXQVSA-N 454.979 5.286 0 40 JKAB CC(=O)N1CCCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCCC4)CC1 10215064 DXPLVLOFKVRVMJ-UHFFFAOYSA-N 487.094 5.574 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)NC(=O)Nc2cccc(C(F)(F)F)c2)C2CCCCC2)cc1 11617142 VDFCJXSKJJDGMK-UHFFFAOYSA-N 483.512 5.279 0 40 JKAB COc1ccc(CN2c3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3N3CCCCC[C@H]32)cc1 12312045 QXAGNACKIPBBMQ-AREMUKBSSA-N 498.048 5.876 0 40 JKAB COc1ccc(OC)c2c1[C@@H]1CCCC[C@H]1O[C@@H]2c1cccc(NC(=O)CCC2CCCCC2)c1 12420189 LLFCQXHGDPMUTB-BOYVUMAVSA-N 477.645 7.149 0 40 JKAB Cc1ccc(-c2nc3ccccc3c3nnc(SCC(=O)N[C@H](C)c4nc5ccccc5[nH]4)n23)cc1 12462059 YRKBGGLXACIJLZ-QGZVFWFLSA-N 493.596 5.099 0 40 JKAB Cc1nc(SCC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)n(C[C@H]2CCCO2)c1C 12507180 VSNRRMZZHMXJDJ-ISKFKSNPSA-N 470.038 5.330 0 40 JKAB Fc1ccc(C(c2ccc(F)cc2)N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1 12568339 NUKPRZXGFKSUGN-UHFFFAOYSA-N 493.561 5.882 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2c2nc(-c3ccc(Cl)cc3)c3ccccc3n2)cc1 12759381 XUHIPTLSKKXQIN-MUUNZHRXSA-N 490.994 7.315 0 40 JKAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1c(-c2c(F)cccc2Cl)noc1C 12808195 AWXXMAFFXAROLB-UHFFFAOYSA-N 489.334 5.385 0 40 JKAB COc1ccccc1-c1nnc(SC[C@@H](O)COc2cccc(C)c2)n1CCc1ccccc1 12874822 LIBAXISMCFZCMB-QFIPXVFZSA-N 475.614 5.037 0 40 JKAB Cn1nc(C(F)(F)F)c(COC(=O)c2ccc(Cl)cc2)c1SCc1ccc(Cl)cc1 12955717 HJHGPIRXJHUPKV-UHFFFAOYSA-N 475.319 6.395 0 40 JKAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 13042303 BGVBEGJZUSEVNN-UHFFFAOYSA-N 467.034 6.432 0 40 JKAB O=C(Nc1ccccc1F)C(=Cc1cccc(OCc2ccccc2)c1)C(=O)Nc1ccccc1F 13075086 AXNMOUVJYBJWAS-UHFFFAOYSA-N 484.502 6.205 0 40 JKAB Brc1cc2c(cc1CSc1nnc(-c3cccs3)n1C1CC1)OCCO2 13110058 SVNRLPXLOMVOHG-UHFFFAOYSA-N 450.383 5.168 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(COc3ccc(Cl)cc3)n2N)c2ccccc2)c1 13113153 CEYSXVUZJGRCON-QHCPKHFHSA-N 494.020 5.313 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 13121210 ALXNUQJZWUEJNZ-QHCPKHFHSA-N 485.458 5.437 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13499005 FVIVFHJYOHHRBG-QHCPKHFHSA-N 450.631 5.028 0 40 JKAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)c1 13513439 JEYXKUPWJKFEMB-XUZZJYLKSA-N 471.663 5.225 0 40 JKAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 13628501 ZTIZIMULEFCZIK-FQEVSTJZSA-N 472.629 6.940 0 40 JKAB O=C(Nc1ccccc1SCc1ccc(Cl)cc1)c1ccc(I)cc1 13647080 UVDHYCZDYHBZHZ-UHFFFAOYSA-N 479.770 6.489 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3cc(Cl)ccc3C)S(C)(=O)=O)ccc21 13677398 DPXNVFHFOXYBHD-UHFFFAOYSA-N 498.048 5.961 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(OCc2ccccc2)c1 14275398 DWILMATWVCXRHB-UHFFFAOYSA-N 478.577 5.936 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 14277459 UULKXVQHDKRDGV-UHFFFAOYSA-N 484.726 7.362 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 14278361 HTFQBLFPZWTOOO-UHFFFAOYSA-N 482.150 7.369 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc(C)c1Cl 14396971 VSFNFGWIRKKTCG-INIZCTEOSA-N 493.412 5.817 0 40 JKAB O=C(C[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)OCc1ccccc1 15777878 SIUKCNKSBCNLAT-PMERELPUSA-N 493.603 5.934 0 40 JKAB Cc1cccc(-c2nnn3c2nc(N2CCN(c4cccc(C)c4C)CC2)c2cc(Cl)ccc23)c1 15830846 PHWRLQGPEZNWMY-UHFFFAOYSA-N 483.019 5.850 0 40 JKAB COc1ccc2c(C)c(CC(=O)N3CC[C@@]4(O)CCCC[C@@H]4[C@@H]3c3ccc(Cl)cc3)c(=O)oc2c1 15954042 ZIVBOHTZHJHXDY-KHGZIGHDSA-N 496.003 5.201 0 40 JKAB biogenic O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccccc1OCc1ccccc1Cl 16043827 GMKBCLAVGSILHY-UHFFFAOYSA-N 496.972 5.243 0 40 JKAB COc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3c(Cl)cccc3Cl)o2)c([N+](=O)[O-])c1 16439554 BXZLVEQGVQPGRZ-FMIVXFBMSA-N 458.257 5.716 0 40 JKAB CCOc1cc(CNC2CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1 16688423 FBNBIEIOGUOVEF-UHFFFAOYSA-N 452.820 6.503 0 40 JKAB CCCCN1C(=O)c2oc3cc(C)cc(C)c3c(=O)c2[C@@H]1c1cccc(OCc2ccccc2)c1 16753345 ANDKUCCOUVCQLD-MHZLTWQESA-N 467.565 6.334 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(-c3ccc(C)cc3)csc2c1=O 16846768 KHUVKQFQDAGWMQ-UHFFFAOYSA-N 470.019 5.838 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(OCc3ccccc3C)cc2)n2nnnc2N1 17087081 LJLRKHCGRNRCPJ-DEOSSOPVSA-N 486.963 5.142 0 40 JKAB CC(C)(C)[C@@H]1CC[C@@H]2c3c([nH]c4ccccc34)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3[C@@H]2C1 17253576 CPQWLSMXDCOCJE-PRTDMIOVSA-N 461.005 6.654 0 40 JKAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 19932485 ZQVXISPHPJQDSH-GOSISDBHSA-N 472.994 5.472 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](c1ccccc1)c1ccccc1C 20035156 QHZLOADOZGDXEL-HHHXNRCGSA-N 492.641 5.088 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 20040702 NISIFZQXBWKLDJ-GOSISDBHSA-N 456.995 5.106 0 40 JKAB CCOc1ccc(-c2cc(NC(=O)COCc3cc(-c4ccc(F)cc4)on3)on2)cc1OCC 20177417 OUUYYPOKLSTNPY-UHFFFAOYSA-N 481.480 5.088 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3c(C)cccc3C(C)C)c(Cl)c2)cc1 20462731 GDRQRLHDLWJRRA-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4nn(-c5ccc(C(C)C)cc5)nc4c3)o2)cc1Cl 20610620 AHZKZQSYJMPKCP-NTCAYCPXSA-N 496.998 7.418 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccc(Cl)cc1 20983092 NDJWZFAHYYCWQZ-UHFFFAOYSA-N 468.991 5.226 0 40 JKAB CCn1c(SCC(=O)NCc2ccco2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 21498453 LWFXKJCJKUNMDR-UHFFFAOYSA-N 483.597 5.490 0 40 JKAB Cc1c(C)n(-c2ccccc2Cl)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12 21801793 JZXVOYGQYRGELC-UHFFFAOYSA-N 460.950 5.772 0 40 JKAB CCC[C@@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)Nc3c(C)cc(C)cc3C)N2C1=O 21936212 BQCBTEZTRCIKIC-LEWJYISDSA-N 462.619 5.521 0 40 JKAB CC[C@H](C(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 22523177 VRGJIDFFIAJMIA-RPWUZVMVSA-N 471.022 5.099 0 40 JKAB COc1ccc(Cl)cc1CN1CCN(c2cc(C)nc3c(-c4ccc(C)cc4)c(C)nn23)CC1 23114991 STAGDLMJSLSLTI-UHFFFAOYSA-N 476.024 5.306 0 40 JKAB O=C(CSc1nccn1-c1cccc(Cl)c1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 23264500 BEMZUVNNQIUCNF-GOSISDBHSA-N 452.923 5.182 0 40 JKAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCC([C@@H](O)c3ccccc3)CC2)c1 23384671 MYMDRLFRQGCOCN-LJAQVGFWSA-N 481.596 5.193 0 40 JKAB C[C@@H](NC(=O)Nc1ccccc1)C(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 24750993 AROFICRDZUPPFY-UTKZUKDTSA-N 460.965 5.280 0 40 JKAB CCOc1cc(C(=O)OCc2csc(-c3ccc(OC)cc3OC)n2)cc(OCC)c1OCC 24829612 APYPQCITZUUFDM-UHFFFAOYSA-N 487.574 5.380 0 40 JKAB Cc1cc(-c2cc(C(=O)N(C)[C@H](C)c3ccc(-n4cncn4)cc3)c3cnn(C(C)C)c3n2)c(C)s1 25001735 BIJRASDMGJDFBQ-GOSISDBHSA-N 499.644 5.771 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2 25396098 YRDUJONYAYQVBE-UHFFFAOYSA-N 473.616 5.351 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)Nc2ccccc2)c1 26780169 PXSGGCFWECCEHP-UHFFFAOYSA-N 480.590 5.130 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 28539310 NUTJDLCRHNFNGY-NRFANRHFSA-N 457.577 7.730 0 40 JKAB O=C(Cc1noc2ccccc12)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 29956559 NCIYSFKCCSPVNU-JOCHJYFZSA-N 450.420 5.171 0 40 JKAB CCOc1ccccc1NC(=O)CS[C@@H](C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 32854119 GYWJCTDETZQFHH-ZDUSSCGKSA-N 455.561 5.076 0 40 JKAB CC(=O)c1cccc(S(=O)(=O)Nc2ccc3oc(-c4cc(F)ccc4Br)nc3c2)c1 32915880 MYZBFQNGAQCLMG-UHFFFAOYSA-N 489.322 5.400 0 40 JKAB CCc1ccc(-c2ccc(SCc3nc(-c4cccc(Br)c4)no3)nn2)cc1 33022000 GLBFMPMKRWTTPK-UHFFFAOYSA-N 453.365 5.811 0 40 JKAB COc1ccc(-c2nc(Cn3nnc(-c4nc(-c5ccc(SC)cc5)no4)c3C)c(C)o2)cc1 33170798 UNZUVIIQUGLBOP-UHFFFAOYSA-N 474.546 5.046 0 40 JKAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ncc(-c2ccc(F)cc2)s1 33524705 YGERGKHNERBMGP-UHFFFAOYSA-N 459.502 5.117 0 40 JKAB COc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1ccc(Cl)cc1 33614384 XBQMXQANQODSFX-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OCC)c1 33769750 JHBOQZQPZSVYJZ-HSZRJFAPSA-N 468.550 5.571 0 40 JKAB Cc1ccc(C)c(N2C(=O)/C(=C\c3ccccc3OCc3ccccc3Cl)SC2=S)c1 35039243 GKXVUWXYOCMUNV-OEAKJJBVSA-N 466.027 6.942 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)C2CCCCC2)cc1Cl 35153190 DJDSZOYQZNIJMS-UHFFFAOYSA-N 483.055 5.033 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2ccc(Cl)cc2)o1 35176909 VXCKJQFGZJGOAH-UHFFFAOYSA-N 460.386 5.980 0 40 JKAB C[C@@H]1CCc2c(c(-c3cccc(OCc4ccc(F)cc4)c3)nc3c(-c4ccc(Cl)cc4)cnn23)C1 35326049 LZJBAROJMJDEKU-LJQANCHMSA-N 498.001 7.560 0 40 JKAB O=C1N/C(=N/c2ccccc2Br)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 35645351 AJZXVTJXYPAKGI-FYJGNVAPSA-N 499.817 6.573 0 40 JKAB O=C1N/C(=N\c2ccccc2Br)S/C1=C\c1ccc(-c2ccccc2Cl)o1 35645955 UGQXRSYLANDYRG-WQRHYEAKSA-N 459.752 6.254 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1 36749000 GVWKVYILUMYCMG-UCNVEGJOSA-N 491.600 6.636 0 40 JKAB C/C(=C/C(=O)Nc1ccc(SCC(=O)N2c3ccccc3Sc3ccccc32)cc1)C(=O)O 37018979 JDXABUKDJFUFAN-PEZBUJJGSA-N 476.579 5.578 0 40 JKAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@H](c2nc3ccccc3s2)C1 37205252 OADBKJMVVFXTEG-PZGXJGMVSA-N 496.636 5.123 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2cc(Cl)ccc2C)cc1 38754519 HYSRBNAIHVGMPT-UHFFFAOYSA-N 491.440 5.464 0 40 JKAB CCN1C(=O)/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccc(Br)cc23)NC1=S 39556780 WWFKVRIVEOVKOX-LSCVHKIXSA-N 492.801 5.322 0 40 JKAB CCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2ccccc2c1 39986890 ZXOBTDAPVBNYPC-UHFFFAOYSA-N 460.555 5.281 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)c1 57472685 URITVNORSWXEAX-UHFFFAOYSA-N 463.990 5.446 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cccnc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641728 CCTZSTAKRSYNHU-AREMUKBSSA-N 485.636 5.185 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](c1ccccc1)N1CCN(c2ccc(O)cc2)CC1 62640748 FVCZXVOSZBOZAN-HSZRJFAPSA-N 489.925 5.566 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3oc(-c4nc(-c5ccccc5Cl)no4)c(C)c3c2)cc1 64948488 HKRWRYPFEGCPBS-UHFFFAOYSA-N 495.944 5.921 0 40 JKAB Cc1ccc(-n2cc(-c3nc(-c4cccc(Br)c4)no3)c3ccccc3c2=O)cc1 67245258 SJNYFGJFYWUZAK-UHFFFAOYSA-N 458.315 5.779 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)Nc1ccccc1Cl 67689372 UKPPHHDLGHGFIJ-UHFFFAOYSA-N 470.381 5.482 0 40 JKAB CC[C@H](CN(Cc1nc(-c2ccsc2)no1)Cc1nc(-c2ccsc2)no1)n1nc(C)cc1C 69563682 IEKBXTKIIXCWAA-LJQANCHMSA-N 495.634 5.376 0 40 JKAB CC(C)(C)OC(=O)N(c1ccccc1)c1ccc([C@@H]2CCCCN2C(=O)OC(C)(C)C)cn1 72215831 RIVNVDYUGDDZQA-NRFANRHFSA-N 453.583 6.617 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1cc(Br)ccc1Cl 72229876 ZXYGIIZVJDWPLM-LJQANCHMSA-N 451.147 6.090 0 40 JKAB CCc1ccc(NCc2cc3c(-c4ccc(OC)c(OC)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1 72336318 KYJGCAQDUWCKFO-UHFFFAOYSA-N 480.568 5.573 0 40 JKAB COc1ccc([C@@H]2CC3=NC(=O)C[C@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)C3=C(O)C2)cc1 95481038 IRHFYZKEABDZKC-DVECYGJZSA-N 482.536 5.803 0 40 JKAB COC(=O)C[C@@H](c1cccc(OC)c1)c1c(OC)ccc2c(=O)c(-c3ccc(OC)cc3)coc12 96114108 NRBPSBHUJDOFLJ-QFIPXVFZSA-N 474.509 5.181 0 40 JKAB biogenic Cc1ccc(N2C(=O)C[C@@H](Sc3ccccc3C(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 100912521 DXFCJMTVHHWCEW-OAQYLSRUSA-N 484.499 5.690 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc45)[C@H]3C2=O)cc1 100936170 ROOIBETVYZGEJE-PVHODMMVSA-N 464.521 5.290 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3-c3ccccc3)nc3ccccc3c2=O)nc1 102210713 IFNVZHWGMKRHQA-HXUWFJFHSA-N 492.604 5.875 0 40 JKAB Cc1noc2c1[C@H](c1cccc(Br)c1)C1=C(O)C[C@@H](c3ccc(O)cc3)CC1=N2 102728774 LBCFZLFSHUMDLI-BTYIYWSLSA-N 451.320 6.059 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c2ccccc2n1Cc1ccccc1F 106756028 FDICJFHMRLLBCO-IWIPYMOSSA-N 491.588 5.186 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCC(C)CC4)C3=O)o2)cc1 108114143 VXNOIWOJWQQZKH-UYRXBGFRSA-N 456.589 5.034 0 40 JKAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)N[C@H](C)c2ccc(F)cc2)nnc1-c1cccnc1 108831116 YZBYTNCSCMRWOZ-CSODHUTKSA-N 453.587 5.200 0 40 JKAB Cc1cc(NC(=O)COC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)cc(C)c1Br 139109513 VIADPSWGNXDDNZ-GPHNJDIKSA-N 484.390 5.093 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1 144263783 AORXQHCNLDDSNC-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)c1 214145351 YJFDCKSVNIMULG-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CN2CCc3ccccc32)cc1 216385108 SGWVGOUBEHMWLL-UHFFFAOYSA-N 471.453 6.219 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222672359 OSDSYXADXHPAIK-AREMUKBSSA-N 479.020 5.131 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3cccc4ccccc34)cc2)cc1Cl 222738768 SHARFSODLFQECB-UHFFFAOYSA-N 495.000 5.298 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1 222877806 YZDOCNAZSIGGGG-MUUNZHRXSA-N 472.629 5.137 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 223144117 UUFGNCINIVCEAZ-UHFFFAOYSA-N 487.021 5.412 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 223407564 AJVSLMIHWTXXFU-AREMUKBSSA-N 463.021 5.276 0 40 JKAB N[C@H](CC(=O)O)C(C(=O)OCC1c2ccccc2-c2ccccc21)(c1ccccc1)c1ccccc1 223486352 WLPBGWPLFNZQGD-MUUNZHRXSA-N 477.560 5.130 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccc(C)cc2)cc1 223575840 KUAUCHCZPUCEPT-UHFFFAOYSA-N 486.593 5.089 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 223677156 WNDIFWXHIKCMDH-QFIPXVFZSA-N 461.071 5.587 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223751176 USUBTWSBRNQHQK-JWQCQUIFSA-N 455.587 5.070 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 223829017 JZEYCGNNQNKVRM-HNNXBMFYSA-N 451.369 5.151 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 223897967 KBCVAFFULYQHML-QFIPXVFZSA-N 479.448 5.713 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2C)cc1 224113487 KTTDQIIYIYGZKR-UHFFFAOYSA-N 462.493 5.053 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC2CCCC2)cc1OCC 224147224 MOJIIFZGFHDQME-RUZDIDTESA-N 480.649 5.283 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)c1 224226397 FYIMQCZCCJWIGC-CLJLJLNGSA-N 453.615 5.429 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 224452177 LQPOLLYHSJEEKQ-HSZRJFAPSA-N 493.500 6.093 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 224495759 AXRBHDNHFIAXEL-FQEVSTJZSA-N 482.671 5.352 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 224519570 NVECTVNCUDWWNU-JOCHJYFZSA-N 491.495 5.262 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1 224567534 QNJHGLOPNOFFIC-RUZDIDTESA-N 468.663 5.103 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3OC)o2)cc1 224581277 GPFSUIPCOAUEKW-FTJBHMTQSA-N 471.582 5.926 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1CSc1ccc(Cl)cc1 224675995 IXCWUXREMARXKG-UHFFFAOYSA-N 455.963 6.055 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC1CCCCC1 224904226 YEWKQEIYMZNWRR-GOSISDBHSA-N 477.432 5.547 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 224926901 QXKINBLLBXEULL-UHFFFAOYSA-N 450.469 7.192 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1Cl 224954621 QFFINBODBBWTKN-PKTZIBPZSA-N 453.011 5.837 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 225120684 YXAOGEGDNFFBNB-HSZRJFAPSA-N 457.014 5.284 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 225339122 VPPIQWUHTTYFOV-FTJBHMTQSA-N 489.044 6.490 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 225340333 OGOCOGICTBUWLI-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)c(C)c1 225344923 IJNDGUYQTBFVDS-VWLOTQADSA-N 487.040 5.292 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 225353308 KOLDOIFPQIDXPX-QFIPXVFZSA-N 465.421 5.486 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225362234 UQHMMGYPMFDWCR-FQEVSTJZSA-N 490.258 6.176 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2Br)[C@H](C)C(=O)NC(C)C)c1 225509361 GPMCHIVRCVCSCI-LJQANCHMSA-N 489.454 5.202 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225519498 IJKJEKPZSILEIQ-BKMJKUGQSA-N 499.655 5.611 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCCCCC4)cc3)CCCC2)cc1 225532137 BPDCSSJJNZPOCR-UHFFFAOYSA-N 450.623 5.791 0 40 JKAB CC1CCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)CC1 225579727 LHPHVCKKGNXMMG-UHFFFAOYSA-N 457.014 5.138 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225640951 WNMQZFIXSMNZTH-YCRPNKLZSA-N 469.840 5.911 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(C2CC2)c1C 225682118 RVCDFAHKGTUQFX-IZZNHLLZSA-N 473.646 5.145 0 40 JKAB CCOC(=O)/C=C/c1cc(Br)c(OCc2ccc(Br)cc2)c(OC)c1 226337152 HSJAXONFUXGVOI-RMKNXTFCSA-N 470.157 5.376 0 40 JKAB CCOC(=O)c1cc(Br)cc(Br)c1-c1cc2ccccc2oc1=O 226357542 HOBBNTBTALIXEA-UHFFFAOYSA-N 452.098 5.162 0 40 JKAB O=C(c1cc(Br)ccc1Cl)N1c2ccccc2Sc2ccc(Cl)cc21 226363102 SASSQNNLWKZTON-UHFFFAOYSA-N 451.172 7.199 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)cc1 257231757 GIBGXZIALALESW-KGHIKEGSSA-N 491.628 5.753 0 40 JKAB Cc1ccccc1C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257327086 WZWJSPSWUBMPQQ-MHZLTWQESA-N 469.025 5.352 0 40 JKAB CC[C@H](C)C[C@H](C)/C=C(\C)[C@@H]1O[C@@H](c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CC[C@H]1C 257420579 FVYDVAOTXPELMH-XRFFIKFCSA-N 453.623 6.338 0 40 JKAB endogenous,in-man Cc1ccc(C)c(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(Cl)cc2)Cc2ccccc2)c1 260833576 ZFNPZMROHHJZGW-HXUWFJFHSA-N 471.022 5.025 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c(C)c1 408530498 LJEQWWWWKNNVAZ-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB O=C1CS[C@@H](c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)N1c1ccc(Cl)cc1 408558736 SIYICJNUKBKYHY-QFIPXVFZSA-N 499.246 7.658 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2cc(C)ccc2C)cc1 408581279 SEGFXMWBAMDBOU-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB C[C@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N1c2cccc3cccc(c23)S1(=O)=O 408606697 LOMXOTDDFYQRME-PLVCPGIGSA-N 486.637 5.844 0 40 JKAB O=C(O)c1cccc(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)c1 408611007 PMSITJMQIBMZER-UHFFFAOYSA-N 481.173 6.645 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2C)c1 408616006 DVUCFQVHZDOOES-UHFFFAOYSA-N 486.593 6.457 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1ccccc1C(F)(F)F 408666183 GNVCSNAEFGSZNQ-UHFFFAOYSA-N 484.861 6.370 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Cl)cc2Cl)c2ccccc2F)cc1 408685122 OTCRYQWVJROOEA-JOCHJYFZSA-N 451.346 6.229 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(F)c2)nc1-c1ccc(Br)cc1 408698242 ODSZNXUFSHAAJE-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccc(F)cc2)c1 408699487 XDZOFLQHFKHTQZ-UHFFFAOYSA-N 463.896 5.383 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Cl)cc2Cl)cc1-c1ccc2ccccc2c1 408725978 REVZAEAKLVFESS-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB Cc1ccc(C(=O)CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)cc1 408750823 SBZYPYGNMBLGBU-UHFFFAOYSA-N 452.988 6.485 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1ccc(F)cc1 408811833 RUHOFXPIKISAEF-UHFFFAOYSA-N 497.999 6.528 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OC(C)C 408815135 PNZXNKFFLJFVMV-HBVMGADZSA-N 465.639 6.536 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc(OC)c1OC 408818552 XEGYCYSTFZTBNZ-PHPGQWLJSA-N 467.611 5.766 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)c3ccccc32)cc1 408932272 VGHNECRVBFYOHX-YSMPRRRNSA-N 495.604 5.981 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 409001840 LBIQKFAHTPSPTC-LALQNZDNSA-N 458.602 5.894 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCc1cccc2ccccc12 409118319 OZOKSLKOGWYZQC-UHFFFAOYSA-N 476.414 7.419 0 40 JKAB CCCc1sc2nc(SCC(=O)NCc3ccccc3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409119878 UFMDBOANBHYFJF-UHFFFAOYSA-N 493.654 5.125 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(CC(=O)N3CCC(C)CC3)c12 409124154 KLVTWTBMHGKSAU-XKZIYDEJSA-N 467.635 5.155 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1CC1CCCCC1 409137013 WBAPUAVIPJNESK-LPYMAVHISA-N 476.425 7.189 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1ccc(Cl)cc1Cl 409356788 HLHSYCXAMJGIMF-UHFFFAOYSA-N 491.824 5.275 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1cc2cccc(OC)c2o1 409358704 NKNXMUDKZHVOAW-UHFFFAOYSA-N 491.598 5.574 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1nc(-c2ccccc2)cs1 409379854 ADLPOYJYWFRBSE-UHFFFAOYSA-N 485.594 5.494 0 40 JKAB O=C(CSCc1ccc(Br)cc1)NCCSCc1ccc(Cl)c(Cl)c1 409410671 ZOQFFXIYSBZAHC-UHFFFAOYSA-N 479.292 6.039 0 40 JKAB COCCn1ccc2c(OCC(=O)N3CCC[C@@H]3c3nc4ccccc4n3CC(C)C)cccc21 575442974 BERMOGITSMXGOR-RUZDIDTESA-N 474.605 5.036 0 40 JKAB CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4cccc(Cl)c4)ccc3O2)cc1 585267696 PNFHMYXMHMJRBV-NDEPHWFRSA-N 477.988 5.566 0 40 JKAB COc1cccc(NC(=O)COc2ccc([C@@H]3OC[C@@H](c4ccccc4)C[C@H]3C(C)C)cc2)c1 585293001 QWEZEZGRJURUQA-HTZJHERLSA-N 459.586 6.230 0 40 JKAB Cc1ccc(C(=O)N2CCCCCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)cc1 643583631 DJMQZTSSSXMMDP-VPUSJEBWSA-N 462.634 5.864 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(-c3cccs3)nc2N1 645562 HYIDLGGHDGMHED-LJQANCHMSA-N 483.384 5.636 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccnc2)n2nc(-c3ccccc3Cl)nc2N1 646483 XWZAFBPRSOTKIF-JOCHJYFZSA-N 456.937 5.230 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2Cc2ccccc2)cc1 650519 DWZRCRYWTNMYJC-UHFFFAOYSA-N 486.597 5.147 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)n1-c1ccc(C)cc1 793589 WGSQZVVWGGMPOZ-LJQANCHMSA-N 486.597 5.573 0 40 JKAB COc1ccc(-n2c(CNc3ccc(Cl)cc3)nnc2SCC(=O)c2ccccc2)cc1 900483 SFHUROCHDXNACX-UHFFFAOYSA-N 464.978 5.516 0 40 JKAB COc1cc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccc(C)cc2)cc(OC)c1OC 906861 PEPSPCNQSTUOHH-UHFFFAOYSA-N 475.570 5.244 0 40 JKAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(SCCc5ccccc5)ncnc4c23)CO1 1293448 ANLAJAYQNZERPM-UHFFFAOYSA-N 473.623 6.686 0 40 JKAB CC(C)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1 1512821 AWJPHTDRQCTWCM-UHFFFAOYSA-N 469.632 5.360 0 40 JKAB CCOC(=O)c1ccc(NP(=O)(Nc2ccc(C(=O)OCC)cc2)Oc2ccccc2)cc1 1712142 QKCGESBGXGXNGJ-UHFFFAOYSA-N 468.446 5.751 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 1838109 SPWSZBICHAMVMO-UHFFFAOYSA-N 463.603 5.142 0 40 JKAB O=P(Nc1cccc(Br)c1)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 1849845 QLNJENPPBNNELJ-UHFFFAOYSA-N 473.090 7.434 0 40 JKAB CCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CC[C@H](C)C4)c3ccccc3n2)cc1 2108037 FDICVTRMNSBJFA-SFHVURJKSA-N 498.648 7.080 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCCc5ccccc5)nnc4c23)CO1 2235043 CZDNHLWVCKQRFE-QFIPXVFZSA-N 456.662 5.637 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 2240553 UPYJDVCMFFQFLB-UHFFFAOYSA-N 473.598 6.236 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(Br)c2)cc1 2256663 PJDJOUFJHHJBQN-RPWUZVMVSA-N 487.357 5.262 0 40 JKAB CCCn1c(SCC(=O)NCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2327811 SXXNLGHGPVJHDB-UHFFFAOYSA-N 487.669 5.487 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccccc2)cc1 2443553 AKVMCTWYLUCQLY-UHFFFAOYSA-N 474.586 5.284 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2cccc(C)c2)cc1 2448500 BHTDEJAQNLYZID-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB COc1ccccc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 2619691 CIHYTQHGZUXLIB-AWEZNQCLSA-N 483.952 5.306 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2ccc(SC(F)F)cc2)nc2ccccc2c1=O 2655219 XGXPPGKONXGKLH-UHFFFAOYSA-N 477.602 6.022 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(F)c(Cl)c1 2798806 UFSFRGBRHCDNAF-NSHDSACASA-N 455.864 6.074 0 40 JKAB CCCCCCc1cc2c3c(c(=O)oc2cc1OCC(=O)Nc1ccc(F)cc1F)CCCC3 3227578 NOUCHVQVSOHFIW-UHFFFAOYSA-N 469.528 6.090 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 3244912 NVPOKELNEBPIBC-QGZVFWFLSA-N 453.498 5.044 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3ccc(C)cc3)cc12 3635676 XXRVPKOGXGREJD-UHFFFAOYSA-N 469.559 5.138 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccccc1OC(F)F 4786618 WEMHRPWSRQCQHE-QHCPKHFHSA-N 476.483 5.574 0 40 JKAB O=C1C(Nc2cccc(O)c2)=C(Sc2ccccc2)C(=O)N1Cc1ccc(Cl)cc1Cl 6161578 SBDOLTBHNOTAHA-UHFFFAOYSA-N 471.365 5.684 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccc(C)cc2)cc1 6245358 WRDONGSZUQILCJ-UHFFFAOYSA-N 493.636 6.380 0 40 JKAB Cc1cc(-c2ccccc2)nc2oc(-c3nnc(SCC(=O)c4ccccc4)n3C)c(N)c12 8382935 XDELHLMPIASXHE-UHFFFAOYSA-N 455.543 5.156 0 40 JKAB O=C(O[C@H](c1ccccc1)c1nc2ccccc2n1Cc1ccccc1F)c1cccc2ccccc12 8779850 GOLOILXZJBAMCK-SSEXGKCCSA-N 486.546 7.323 0 40 JKAB CCOC(=O)c1sc(NC(=O)COc2ccc(C3CCCCC3)cc2)c(C(=O)OCC)c1C 8832410 KCBVNODCDMGQFQ-UHFFFAOYSA-N 473.591 5.475 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1ccc2ccccc2c1 8835469 AKCXAALIQSNLHI-UHFFFAOYSA-N 499.595 7.442 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1 8902118 NVTYAKGVVRQQKG-UHFFFAOYSA-N 481.980 5.183 0 40 JKAB Cc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)=NC1=O 8943663 IEOPBFXROMLFJZ-RBBKRZOGSA-N 492.988 5.419 0 40 JKAB C[C@H]1CC2=C(N=C3SC=C(c4ccccc4)N3[C@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1 9007759 ZXHHIROWEIPOGT-KNWDSTMYSA-N 482.599 8.191 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)cc1 9027323 BSZBKJDQQGUHPW-UHFFFAOYSA-N 477.033 6.616 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1Cc1ccco1 9158306 YTHFMWCPIQWLJT-LJQANCHMSA-N 470.706 5.547 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccccc3)sc2c1)c1cccc(Br)c1 9191482 DBSCNRSNRBODRQ-UHFFFAOYSA-N 455.402 6.603 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1cccc(C)c1 9260694 IZJPONXVNPGPOV-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccc(F)cc1 9295257 OSRBFRRDIZMVMK-FCHUYYIVSA-N 495.967 5.047 0 40 JKAB Cc1ccc(CN2CCN(c3cc(C)nc4c(-c5ccc(Cl)cc5)c(C)nn34)CC2)c(C)c1 9346026 MFHMINUMXQOGJU-UHFFFAOYSA-N 460.025 5.606 0 40 JKAB CCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)n2)cc1 9367403 ZSFFDYFZJJFYCN-ROUUACIJSA-N 483.659 5.291 0 40 JKAB Cc1ccc2nc(NC(=O)CSc3cn(Cc4ccccc4C)c4ccccc34)sc2c1 9394394 FOCVOAKJPLNAOP-UHFFFAOYSA-N 457.624 6.647 0 40 JKAB COc1ccc([C@H]2CC(=O)N(CC(=O)Nc3ccc(F)cc3F)c3ccccc3S2)cc1OC 9414512 SCRNYNYOTYFHKR-HSZRJFAPSA-N 484.524 5.191 0 40 JKAB CN(C(=O)c1ccc(F)cc1)c1ccc(OCC(=O)Nc2ccccc2Oc2ccccc2)cc1 9440290 YTZWHLAGYPASJM-UHFFFAOYSA-N 470.500 5.912 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 9465101 CIFSHKFEAOONFZ-QFIPXVFZSA-N 482.625 5.183 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)c3nnc(-c4cccs4)o3)n2C2CCCCC2)cc1 9498618 BEEDZZYGLHHPQB-HNNXBMFYSA-N 467.620 6.424 0 40 JKAB CSc1nc(SCC(=O)Nc2ccccn2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 9580576 QORRADIXMXYRQR-UHFFFAOYSA-N 481.672 5.699 0 40 JKAB Cc1nc(-c2ccc(CNC(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)s2)cs1 9581767 ILUXXBSXYXXVTQ-UHFFFAOYSA-N 481.672 5.106 0 40 JKAB COc1ccc(NC(=O)[C@@H](Sc2nnc(-c3ccccc3OC)o2)c2ccccc2)cc1Cl 9596587 BUQGMKMTRTWMJP-NRFANRHFSA-N 481.961 5.879 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4c(Cl)cccc4Cl)c3C)no2)cc1 9597832 NRPCECXBNBGPJY-UHFFFAOYSA-N 471.344 5.771 0 40 JKAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 9629823 YNTZUMOSCPNBSA-UHFFFAOYSA-N 455.388 5.228 0 40 JKAB CCCN(CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)Cc1nnc(-c2cccs2)o1 9666129 TZYSDQZAUJSIFX-UHFFFAOYSA-N 493.564 5.040 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2[C@@H](C)c2ccccc2)cc1 9704152 ABPHJJLBWHKIBZ-PKOBYXMFSA-N 471.582 5.328 0 40 JKAB Cc1ccccc1C(=O)n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1 9847105 WIGURAADZYXXIB-UHFFFAOYSA-N 466.372 5.806 0 40 JKAB CSc1cccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2ccccc2O3)c1 9859661 WLYRLHRINOHXHL-UHFFFAOYSA-N 489.597 6.432 0 40 JKAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(C)n2C2CCCCC2)cc1 9949788 USSCPZSQTYHRNF-UHFFFAOYSA-N 479.606 5.083 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 10112324 PPDXBNRLWUSTGL-UHFFFAOYSA-N 480.586 5.150 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(-c3ccccc3)cc2)cc1C 10246367 YVZFSLFHKMAESW-UHFFFAOYSA-N 460.533 7.221 0 40 JKAB Cc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 10338492 QFDXVIRPWQKENK-UHFFFAOYSA-N 463.386 5.674 0 40 JKAB Cc1ccc(-c2onc3ccc([C@H]4Oc5ccccc5[C@H]5CC(c6ccccc6)=NN54)cc23)cc1 11666741 WVYOKXMNSBBWSG-POURPWNDSA-N 457.533 7.046 0 40 JKAB CC(=O)NC(=O)c1cc2ccccc2o/c1=N\c1ccc(-c2nc3ccc(C)cc3s2)cc1 11667148 RTWQLIMPODIZGS-FVDSYPCUSA-N 453.523 5.527 0 40 JKAB O=C(COc1ccc2ccccc2c1Br)Nc1ccc(OC[C@H]2CCCO2)cc1 12137136 CTKQTPSAKFCXAB-LJQANCHMSA-N 456.336 5.178 0 40 JKAB COc1ccc(-c2nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3n3ccnc23)cc1 12312042 DYWADYROYKREST-UHFFFAOYSA-N 462.431 5.829 0 40 JKAB CCC(=O)c1ccc(OC[C@H](O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 12515559 OPBMYYVHAVVVNP-IBGZPJMESA-N 465.600 5.121 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 12562104 SBMASNIJCIKVKA-UHFFFAOYSA-N 497.976 6.408 0 40 JKAB CCCCCN(CCCCC)Cn1c(=S)n(CN(CCCCC)CCCCC)c2ccccc21 12570786 TWRSWUYPGIAYLM-UHFFFAOYSA-N 488.830 8.452 0 40 JKAB CC1(C)C[C@@]2(C[C@@H](c3ccccc3Cl)c3cc(Cl)c(OC(=O)C4CC4)cc3O2)NC(=S)N1 12635322 BRCMTJVECMCAKS-FYSMJZIKSA-N 491.440 5.566 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)c3cccc(Cl)c3)cc2c1 12645054 IQTNBGHGJFRKDJ-UHFFFAOYSA-N 460.961 5.384 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC[C@@H](CC(=O)O)c1ccccc1 12659298 BCWZCWMWSGDIOB-CXHYTCBHSA-N 499.692 5.794 0 40 JKAB biogenic Cc1cccc(N(C(=O)c2ccc3c(c2)OCCO3)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1 12714801 SETZVXBOMGJRQT-RUZDIDTESA-N 476.548 5.208 0 40 JKAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)C1=O 12734042 URMXZDVFTLYMEE-FIPFOOKPSA-N 485.609 5.032 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N[C@@H]1CCCc2ccccc21 12785570 OHPMMJOHZIJVMS-SCLBCKFNSA-N 458.381 5.174 0 40 JKAB CC[C@@H](CNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1 12809705 LBBQYNAUSIEHJY-KRWDZBQOSA-N 482.005 5.093 0 40 JKAB COc1cccc(CN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1 13024935 QITVJTKVQGDXGT-XMMPIXPASA-N 466.965 5.384 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)-c3ccccc3C4)c2)cc1 13110137 HXGBUDLNNSFSQF-UHFFFAOYSA-N 468.578 5.644 0 40 JKAB COC(=O)c1c(NC(=O)CSc2nnc(Nc3c(C)cccc3C)s2)sc(C)c1C 13117210 DLJZBIOKTYGPSH-UHFFFAOYSA-N 462.622 5.094 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 13121628 LRZNEEBVJDABRG-HXUWFJFHSA-N 489.626 5.328 0 40 JKAB C=CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C 13423837 GCBRMQBKDTZVIT-CEOCZERXSA-N 472.666 5.855 0 40 JKAB biogenic,in-vitro Cc1ccc2cc(CN(CCc3ccccc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498517 YXQVXNYWPOFDFF-MHZLTWQESA-N 484.648 5.380 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500134 ULLGJPASRCRJCR-QHCPKHFHSA-N 450.631 5.254 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 13500178 ARYSZQNGNFXGKE-VWLOTQADSA-N 478.641 5.314 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc3c(c2)OCO3)cc1 13502387 FZVWIDIWRPHCGH-MHZLTWQESA-N 485.584 5.210 0 40 JKAB Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN(C(=O)c2ccccc2-c2ccccc2)C1 13565203 UJBILNZMXKECHF-HSZRJFAPSA-N 468.626 5.794 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3cccc(OC)c3)c(-c3cccc(OC)c3)n2)cc1 13567028 ZXZQBIPQZCRYJK-UHFFFAOYSA-N 473.554 5.206 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1Br 13769549 ZSNSUJOGBHDYGJ-NJDAHSKKSA-N 483.749 5.154 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)c1c(ncn3nc(-c4cccnc4)nc13)O2 13817241 GQVFPCNAVXFGKO-JOCHJYFZSA-N 491.942 5.620 0 40 JKAB COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)c(OC)c1 13936323 FLHHFPQXIVMIRG-UHFFFAOYSA-N 485.631 5.239 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccccc1Cl 14067950 XNECWJFEKBSHFY-UHFFFAOYSA-N 490.441 6.126 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3O)oc2c1 14275032 GPBXSCYVFHISLP-UHFFFAOYSA-N 487.968 6.442 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc(C)c1Cl 14396633 OXTKQGHGLUUSMY-OALUTQOASA-N 450.966 5.854 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(C)C 15008972 VIFIZDBZYDKDGM-LPYMAVHISA-N 468.575 5.104 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 15783743 PEYGZZMOJASWER-JWQCQUIFSA-N 496.636 6.292 0 40 JKAB Cc1cc(C)nc(NNC(=S)N=P(N2CCCCCC2)(N2CCCCCC2)C(C)(C)C)n1 15906302 QSFQCYHZVIMOFM-UHFFFAOYSA-N 479.679 5.877 0 40 JKAB COc1ccccc1NC(=O)c1c(NC(=O)CNCCc2ccccc2)sc2c1CCCCC2 15946951 HSLGHFZLCYDNCK-UHFFFAOYSA-N 477.630 5.049 0 40 JKAB Cc1cc2nc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3)oc2cc1C 16284194 POWWJDKZKDYRFY-UHFFFAOYSA-N 479.374 6.670 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4nc5cc(Cl)ccc5o4)cc3)o2)cc1Cl 16346659 WKLXWHMCIQEVJG-JLHYYAGUSA-N 489.358 8.022 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4cc(Br)ccc4OC)c3)nc2c1 16610774 XDWAJYWJOUORMS-HNNXBMFYSA-N 479.374 7.032 0 40 JKAB CC(C)CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1 16742505 TXPNTRITYUCMRD-QFIPXVFZSA-N 489.597 5.943 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)ccc1OCCC(C)C 16752078 FLFUZVUSIJXSDV-SANMLTNESA-N 492.616 5.032 0 40 JKAB COc1cccc(NC(=O)Cn2nc(CNc3cccc(Cl)c3C)n(-c3ccccc3)c2=S)c1 16769457 GDJRVEIGZMFEEQ-UHFFFAOYSA-N 494.020 5.625 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2-c2nc3ccccc3s2)C1 17297194 KIRARSVURVNMSO-UHFFFAOYSA-N 481.574 5.931 0 40 JKAB Cc1ccccc1N(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 20050350 QUIGEPLAOUXHNJ-QHCPKHFHSA-N 469.006 5.038 0 40 JKAB Cc1n[nH]c(O)c1[C@H](c1ccc(OCc2c(Cl)cccc2Cl)cc1)c1c(O)n[nH]c1C 20103464 ZZYSGSLGXGEMOL-UHFFFAOYSA-N 459.333 5.227 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3C)cc2)cc1C 20107990 UXKFRBIFTZZPAW-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccc(Cl)cc2)cc1 20235468 CGXHZJXDACJKCU-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CC1CCN(Cc2ccc(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)CC1 20454453 SGIJYVFMCWWDSK-UHFFFAOYSA-N 468.641 6.699 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4ccc(Cl)cc4C)ccc32)cc1 20766057 BGOCJJKQTKBYGB-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB Cc1cc2nc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)oc2cc1C 21578754 ZXJIPPKPVKUALR-ZRDIBKRKSA-N 496.994 8.294 0 40 JKAB COc1ccc(CNCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 22076755 MDBJLLRTNPIXNF-UHFFFAOYSA-N 481.217 6.633 0 40 JKAB CC[C@H](C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22255939 GGVCXRVQGSHMTB-PZJWPPBQSA-N 467.013 5.742 0 40 JKAB CCN(CC)C(=O)[C@@H]1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1 22358298 UOPZGBKCQNVSIP-GOSISDBHSA-N 487.560 5.262 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)c(C)cc1I 22532970 RYTRTFDOXYFBAF-UHFFFAOYSA-N 452.361 5.158 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1C 22739000 CDDXGJBUKZXZHZ-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB Cc1ccc(CNC(=O)c2scc(-c3cccc(F)c3)c2S(=O)(=O)N(C)c2ccccc2)cc1 23126953 HWHWHTUEUDJXSV-UHFFFAOYSA-N 494.613 5.618 0 40 JKAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)c1 25521457 URBJOCFYQLNEKX-UHFFFAOYSA-N 485.657 5.351 0 40 JKAB COc1cccc(-c2cc(C(=O)NC[C@@H](c3ccc(C(C)C)cc3)N3CCCC3)c3ccccc3n2)c1 28403072 GURSRVNKCDGKNP-HKBQPEDESA-N 493.651 6.601 0 40 JKAB Cc1sc2c(c1C)c1nc(-c3cccnc3)nn1c(=O)n2Cc1ccc(Cl)cc1Cl 32096705 VTDBBMRBAXHZGR-UHFFFAOYSA-N 456.358 5.140 0 40 JKAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1 32126386 JKQWYNKVGQAGOS-UHFFFAOYSA-N 481.577 6.562 0 40 JKAB CCOC(=O)c1sc2[nH]c(/C=C/c3cc(C)c(OCc4ccccn4)c(C)c3)nc(=O)c2c1C 32831801 WQMUZOTUEMOKKV-MDZDMXLPSA-N 475.570 5.231 0 40 JKAB CCCCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OCC 33507636 MKRHUTSUCGRUPH-UHFFFAOYSA-N 484.552 5.848 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3cc(-c4nc5ccccc5s4)ccc3Cl)o2)cc1C 33663429 KIMRKUBPOSFMRZ-UHFFFAOYSA-N 458.970 7.746 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1Cl 33787577 ACVHQUBKCSTRKY-UHFFFAOYSA-N 487.799 7.156 0 40 JKAB O=C(Cn1cc(C(=O)COc2ccccc2)c2ccccc21)Nc1ccc(Cl)c(Cl)c1 33851510 NLSVGWHGTMWSNG-UHFFFAOYSA-N 453.325 5.849 0 40 JKAB COC(=O)c1ccccc1CC[C@@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 34656111 KPCSDMZEMDMWKQ-WKMZLRSWSA-N 457.957 6.511 0 40 JKAB in-vitro CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br 34744383 UVGLKJMMAYFTBA-SGEFVQMOSA-N 494.363 5.243 0 40 JKAB CCc1ccc(CC)c(S(=O)(=O)Nc2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 41154786 HNZFJSAZUGGHDE-UHFFFAOYSA-N 464.008 5.098 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)n2C)c1C 59176324 BKQKFDCYFNEWOM-UHFFFAOYSA-N 489.439 5.121 0 40 JKAB COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\c2cccc(OC(F)(F)F)c2)cc1 67297695 JGJAUQSPWLDEMY-FAJYDZGRSA-N 454.404 5.825 0 40 JKAB Cc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)[C@@H](c4cccs4)C3)c(=O)[nH]c3ccccc23)cc1 69383047 VRRSWGPGIKEKAV-OAQYLSRUSA-N 485.565 5.108 0 40 JKAB CC(=O)N1C[C@H](C)CC[C@]12O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 70691634 JXAZKNVJWYDQJY-HNQADATPSA-N 455.683 5.546 0 40 JKAB biogenic COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(F)c(F)c2F)cc1 95480029 KZCFFJJSTJOZNF-CQSZACIVSA-N 468.383 5.033 0 40 JKAB CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O)[C@](C)(CO)[C@H]5CC[C@@]43C)[C@H]2C1 97974829 PGOYMURMZNDHNS-KLEMTQRASA-N 472.710 6.206 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc1C 100405243 TVXYCWIUAPMZBM-UIHHKEIPSA-N 473.998 5.255 0 40 JKAB COC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)C)cc1 102187859 CTEHAJJGIQWSPZ-ZULIPRJHSA-N 455.576 5.319 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4Cl)cc3)C2=O)cc1 106703593 MLMHOHDCSQTCEI-UUYOSTAYSA-N 498.387 6.758 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 112254840 ZUDCJMHPPJNVKT-NFFAYCCRSA-N 497.978 5.781 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)[C@@H]5OC(C)(C)O[C@@H]5CC[C@]4(C)[C@H]3CC[C@@]21C 123262565 KSKCWHFYKVFCKU-JBBZAKIGSA-N 460.743 7.353 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2Cl)C1=O 214439862 KIBUXIKZBZJCIP-CAOOACKPSA-N 487.202 6.391 0 40 JKAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O 214768082 LNFCGFCKUNUAQR-QGMBQPNBSA-N 454.331 5.256 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(OCCSc2ccccc2)cc1 216237037 CAWZLIGGIOAPRD-UHFFFAOYSA-N 496.654 5.285 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 222753975 PCDCFKIYBXNNOV-HXUWFJFHSA-N 453.435 5.418 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccccc1OC)c1ccccc1 223411394 MXYKQJJBEWWPBX-VWLOTQADSA-N 450.966 5.145 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1cccnc1 223474922 UKFZPDRBOUGFQS-GOTSBHOMSA-N 491.414 5.672 0 40 JKAB O=C(NCc1cccnc1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223496590 GBNCEPSDAIESAP-LJAQVGFWSA-N 481.571 5.240 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 223536932 VIBSGHAEAGIOMK-VWLOTQADSA-N 499.482 6.801 0 40 JKAB CCOc1ccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1 223726966 ZHDBJICIDAKMOR-UHFFFAOYSA-N 492.707 5.334 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223867619 GDWDEQJZWGMCAF-IBGZPJMESA-N 483.439 6.069 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 223885062 IRWGJNQWYBLXMU-DEOSSOPVSA-N 493.475 6.185 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223961942 SDRFDCFXEMGCPP-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB C[C@@H]1CCCN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCCCC3)cn2)C1 224003299 GWUUIJHKHYVQDP-LJQANCHMSA-N 457.087 6.160 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224020603 DEQVZYUHCUSFNM-HSZRJFAPSA-N 475.029 5.068 0 40 JKAB O=C(NCCc1ccc(F)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224120903 ASTAJBXCVGXSFY-RUZDIDTESA-N 468.981 5.226 0 40 JKAB Cc1ccccc1CN(C(=O)CCCSc1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C 224139771 KQSAFYNGDROBGG-HXUWFJFHSA-N 461.071 5.710 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccccc1Cl 224140670 AYVIVYODCXDBGA-UHFFFAOYSA-N 464.993 5.507 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1cc(Cl)ccc1Cl 224152759 VXANBQQUWZDQIC-UHFFFAOYSA-N 491.396 6.078 0 40 JKAB Cc1ccccc1CN(C(=O)CSc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224194889 ACOJYTCIMWQJTL-AREMUKBSSA-N 474.670 5.642 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)c1 224249028 BADZGBVXTVBXLD-ZEQRLZLVSA-N 480.420 7.134 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)c1 224249683 BLRRKFIEUHLUPF-RPWUZVMVSA-N 499.548 5.224 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224258254 NWCCAOXYJCNKLG-SANMLTNESA-N 472.629 5.237 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)c1 224293031 QAJIHWGSYIXRQV-CLJLJLNGSA-N 453.615 5.678 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 224363808 ZKTUSQCHXQHPHS-QFIPXVFZSA-N 463.405 5.238 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1Cc1cccnc1 224390998 OBQCZAHKLJFDDY-JWQCQUIFSA-N 457.578 5.259 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 224449649 SMUCIDQFKDFPAG-JOCHJYFZSA-N 481.851 6.056 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)n1-c1cccnc1 224490367 HZJOGECULNQYFG-DHIUTWEWSA-N 490.430 5.515 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cc(C)n(C)c3C)cc2)cc1 224701249 RHIHTCKROONBRS-SVBPBHIXSA-N 468.626 6.315 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@H](C)C(=O)NC2CCCCC2)c1 224730244 GZFROPMTYOOYCK-JOCHJYFZSA-N 464.650 5.538 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224735953 ICFFUFBOCQOBFU-CQSZACIVSA-N 486.237 5.240 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224773693 OXWZMWOGRABANE-NRFANRHFSA-N 453.385 5.255 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 224778373 WYPAFTCTDIVHGX-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2cccc(SC)c2)S(C)(=O)=O)cc1 224805221 HRGLTHZNKSCZDJ-LJQANCHMSA-N 462.681 5.321 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224817998 NOQASRBXXBKIJX-MHZLTWQESA-N 492.660 5.532 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 224843190 UVVSLJNTBXDPEK-QFIPXVFZSA-N 465.421 5.260 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1 224907429 IVTSNDNOARSEED-RPBOFIJWSA-N 458.562 5.506 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(Cl)c1 224947249 ZHWCVHJOLVAKNE-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 225171747 ZBWYKPZCDHZHCB-GJZGRUSLSA-N 471.812 5.358 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 225489779 GXBRMRKKLWLSOG-MHZLTWQESA-N 492.660 5.783 0 40 JKAB Cc1cccc(C2(C(=O)Nc3ccc(OCCCN4CCCCCC4)cc3)CCOCC2)c1 225567323 BVJQNVXZVYXBJN-UHFFFAOYSA-N 450.623 5.327 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)c1 225623748 AZNHMVSUVNWIOK-VXKWHMMOSA-N 471.051 5.415 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 225689419 LWFBRCBSFCWYOF-QFIPXVFZSA-N 460.593 5.537 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)cc1 225691081 SGIAXAJOXPPALD-WUFINQPMSA-N 495.652 5.490 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 225695304 DIBDDGQSBDTLDO-SZNDQCEHSA-N 487.830 6.051 0 40 JKAB O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)cc1O 230507838 UAAUZNSONHHQQI-UHFFFAOYSA-N 460.795 5.308 0 40 JKAB COC(=O)C[C@@H](C)[C@@H]1CCC2=C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]21C 253614347 QKNHNHZJMQSAHF-USKQFBCOSA-N 474.638 5.382 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2C)cc1C 408546802 GLXYSCNUQZHGON-UHFFFAOYSA-N 487.419 5.736 0 40 JKAB CCOc1cc(C(=O)Nc2cc(C)ccc2C)cc(Br)c1OCc1ccc(C)cc1 408552473 ITSFMGYANIDIOD-UHFFFAOYSA-N 468.391 6.604 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 408560026 ODSPGICLDGKNBC-KRWDZBQOSA-N 480.973 5.591 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccccc2)cc1Cl 408581414 TVKOWBKQZQSUOC-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C)c3C)c(Cl)c2)cc1 408626772 WUZPTRRGKUWKFS-UHFFFAOYSA-N 488.993 5.174 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1Cl 408630474 VEFTTZZVSRLYRH-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4)C3)cc2)cc1 408638361 CIBZQMJGWPDCTP-SFHVURJKSA-N 462.977 6.421 0 40 JKAB C[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CC[C@@H](C)C[C@@H]2C1=O 408649577 LJPMIYKOIBMFRH-QIJLZVCCSA-N 487.383 5.043 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1 408672560 NUHPAUKBGGXMAS-UHFFFAOYSA-N 489.247 5.521 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(C)C)cc1 408680496 MRIRKBSHBJDEBC-UHFFFAOYSA-N 470.616 5.557 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2C(C)(C)C)cc1 408680899 SNIMHHCPAMAEQU-UHFFFAOYSA-N 487.021 5.764 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(Br)c2)nc1-c1ccc(F)cc1 408698436 NVUCCOBFGASESI-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(CSc2ccccc2)cc1 408701983 IPOXYWDHBCORQS-UHFFFAOYSA-N 466.628 5.324 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CN2CCc3ccccc3C2)cc1 408925137 JYIDSJBPMFILSV-UHFFFAOYSA-N 485.480 6.215 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)Oc2ccc(Cl)cc2Cl)o1 409006474 JUGSTGQYDRAZTA-NSHDSACASA-N 472.781 6.209 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(Cl)c2)C1=O 409011945 PGCFYCXYKIJHSZ-HIPSJFSSSA-N 450.387 6.716 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccc(Cl)cc2)cc1 409099862 MDBCMHXKSSJUKF-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 409104976 HEPNLQYHFHIWOY-IDUWFGFVSA-N 482.260 7.223 0 40 JKAB O=C1NC(=O)/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccc(Br)cc23)S1 409132799 LAXSICNOOGTLOQ-FMQZQXMHSA-N 465.731 5.569 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409146127 ROSUAYSGYGBFPZ-CQSZACIVSA-N 492.432 5.135 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C1=O 409161559 VRNOMBVOGIGSLJ-UDWIEESQSA-N 497.370 5.693 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O 409211373 IXBMIBPLKNRCNN-QQXSKIMKSA-N 498.604 6.222 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1cc(Cl)ccc1Cl 409232524 QPDHHQUPVDIKKW-UHFFFAOYSA-N 477.413 5.086 0 40 JKAB CCOc1cc(-c2nc(O)c3ccccc3n2)ccc1OCc1ccc(Br)cc1 409251252 PAVJKYDDLGUKKL-UHFFFAOYSA-N 451.320 5.743 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1)S(C)(=O)=O 409266622 KKMSJRAWEZKOMM-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB O=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CC[C@H](c2ccccc2)C1 409331212 DCKHFTNDWLFIKT-VWLOTQADSA-N 470.576 6.985 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1CC 409363760 UXJOCNUTHHZWPE-UHFFFAOYSA-N 495.432 5.622 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 409367461 AJYLKWZCAVFTKN-XMMPIXPASA-N 497.378 5.901 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCc2ccccc2Cl)cc1 409369593 QHWVRUOUDILWET-XMMPIXPASA-N 479.001 5.412 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(-c3ccccc3)o1)c1cn(CCC(C)C)c3cccc(c13)N2 524730271 CAAVDAXCDIRADA-NDEPHWFRSA-N 479.580 6.148 0 40 JKAB biogenic CC(C)c1ccc(C[C@]2(C)CCc3cc(C(=O)N(CC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1 585267470 PPMRZBVDBQUSJG-PMERELPUSA-N 489.587 6.003 0 40 JKAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CCc2ccccc2)Cc2cc(F)c(F)cc21 643581263 HZTOKTGNBPTGHL-UHFFFAOYSA-N 485.619 5.173 0 40 JKAB CC(=O)O[C@@H]1O[C@H](COCc2ccccc2)C(OCc2ccccc2)=C1OCc1ccccc1 1560408806 YDOMIKFIKIRANI-LEAFIULHSA-N 460.526 5.136 0 40 JKAB Cc1ccccc1Cc1cccc(C2CCN(C(=O)C3(Cc4ccccc4)CCOCC3)CC2)n1 1848355795 PLRGPLHFPMFAPV-UHFFFAOYSA-N 468.641 5.726 0 40 JKAB CC(C)(C)n1ncc(Oc2ccc(Oc3cnn(C(C)(C)C)c(=O)c3Cl)cc2)c(Cl)c1=O 688141 SSLMCZINYBMGNR-UHFFFAOYSA-N 479.364 5.201 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(C)cc4)C5=O)cc3C2=O)cc1 808588 XXYNDDTWDMMZLA-UHFFFAOYSA-N 472.500 5.572 0 40 JKAB COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n12 928528 HFIXSLJHMZLPJS-UHFFFAOYSA-N 484.606 6.121 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327396 WNFZJVHFVCBSMP-UHFFFAOYSA-N 475.976 5.775 0 40 JKAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 1327587 UCCACQKLKZLCAH-UHFFFAOYSA-N 491.931 5.153 0 40 JKAB COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)cc1 1331707 FBFWEGSLHHSDAH-MUUNZHRXSA-N 484.621 5.699 0 40 JKAB COc1cc2cc(CN(CCc3ccccc3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1OC 1335736 MGMHPONSHAOAMD-UHFFFAOYSA-N 491.975 5.476 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1cccs1 1353743 KEKDMBVZYUUSSJ-HHHXNRCGSA-N 483.637 6.129 0 40 JKAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)Nc2ccc(Cl)cc2)cc1 1378251 XSESOFRZNCLYNT-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)N(c1ccccc1)c1ccccc1 1380612 JPSSGNQNVXIAGA-UHFFFAOYSA-N 479.506 5.452 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c(C)c1 1849081 HFBHUSMFNRBTBD-UHFFFAOYSA-N 451.551 6.392 0 40 JKAB C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1 1907662 NKMNIPDUAWMZOX-CYBMUJFWSA-N 493.434 5.423 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4cc(Cl)ccc4Cl)ccc3o2)cc1Br 2071586 LBAQILCMOVTAHX-UHFFFAOYSA-N 492.156 6.825 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4c(C)c(OCc5cc(C)cc(C)c5)ccc34)c(=O)oc12 2113467 UOSRSWJJWZDNMV-UHFFFAOYSA-N 468.505 6.079 0 40 JKAB biogenic CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)c12 2148939 GZAJSMVAHJOTDB-DEOSSOPVSA-N 465.546 5.615 0 40 JKAB biogenic Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)c(C)c1 2181755 XKZJWGDSCGOOCC-LJQANCHMSA-N 489.666 6.902 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3cccs3)sc2c1 2198295 NNVLZQLWQUTVBT-NRFANRHFSA-N 458.564 6.085 0 40 JKAB COc1cc(C)ccc1OCCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 2204147 SXDAASIGHZVLEN-UHFFFAOYSA-N 462.977 6.283 0 40 JKAB CCOC(=O)C1=NN(c2cccc(C)c2)[C@]2(S1)SC(C(=O)OCC)=C(C)N2c1ccccc1 2207574 OVEMZZFZDIFNME-DEOSSOPVSA-N 483.615 5.084 0 40 JKAB Cc1c(OC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)ccc2c3c(c(=O)oc12)CCCCC3 2231309 XEKKQGDNNLSPJA-UHFFFAOYSA-N 483.605 5.607 0 40 JKAB CSc1nc(SCc2ccc(F)cc2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2244880 MSGWEZKPQDFNDU-UHFFFAOYSA-N 455.649 7.005 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@H]1c1ccc(F)cc1 2251183 KTTQWHWXFAJFKK-GOTSBHOMSA-N 460.509 5.838 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2255473 LRYQLFZCYYQMPI-UHFFFAOYSA-N 495.648 6.182 0 40 JKAB COC(=O)COc1ccc(-c2nnc(Nc3cccc(Br)c3)c3ccccc23)cc1 2276632 XXKZIVSYCWYVFQ-UHFFFAOYSA-N 464.319 5.355 0 40 JKAB O=C(Oc1ccccc1)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc12 2284991 WJYWRFXFBJKGGB-UHFFFAOYSA-N 483.159 6.646 0 40 JKAB O=c1c2c(nc(SCCc3ccccc3)n1CCc1ccccc1)-c1ccccc1CC21CCCC1 2362109 URRBOTBQKHAAQC-UHFFFAOYSA-N 492.688 6.856 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)Sc3ncc(C(F)(F)F)cc3Cl)ccc21 2643022 IJNCXEHQJAVWTK-CYBMUJFWSA-N 477.939 7.001 0 40 JKAB CCCCc1ccc(-n2c(SCC(=O)c3ccccc3OC)nnc2-c2cccs2)cc1 2658474 LREBVKMXQQOSFA-UHFFFAOYSA-N 463.628 6.322 0 40 JKAB Cc1cc(C(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)c(C)n1CCc1ccccc1 2679301 COURUVMIDBUUJH-QGZVFWFLSA-N 475.683 6.452 0 40 JKAB Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2Cl)c1S(=O)(=O)c1ccccc1 2694064 PXVJZXRVWJURLI-UHFFFAOYSA-N 468.987 5.791 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(-c2cccc(Cl)c2)c1-c1ccc(OC)c(OC)c1 2733350 PRDNWWYGIIJWBV-UHFFFAOYSA-N 478.976 6.457 0 40 JKAB CCc1c(C)sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1C(=O)OC(C)C 2739241 FNGAWGWKDAHSBS-UHFFFAOYSA-N 458.407 6.289 0 40 JKAB CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCc1ccc(OC)cc1 2908149 ZKTSGGLGUCHGCS-UHFFFAOYSA-N 466.474 6.007 0 40 JKAB CCN(Cc1ccccc1)Cn1c(=S)oc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc21 3230783 LTRIVPFMTPIILL-UHFFFAOYSA-N 488.034 5.898 0 40 JKAB Cc1ccc2c(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3Cc3ccccc3)cc(=O)oc2c1 3355710 XVKSOFVOITVKTL-UHFFFAOYSA-N 495.648 6.998 0 40 JKAB C[C@@H](Sc1nnc(C2CCCCC2)n1N)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 3408426 PDNUNUHIOVASGG-MRXNPFEDSA-N 492.674 5.359 0 40 JKAB CCCn1c(S[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nc2ccccc2c1=O 3442987 CBPVTSAIGCANEC-QHCPKHFHSA-N 459.571 5.287 0 40 JKAB CC(=O)O[C@H]1CC[C@](C)([C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@@H](C)CCCC(C)C)[C@@H]2C(=O)C(=O)O)C(=O)C1 3850220 FTPHYMQNLZPNKG-BBICZMJYSA-N 490.681 5.852 0 40 JKAB CCCCCCOc1ccc(Nc2c(C(=O)OCC)cnc3ccc(C(=O)OCC)cc23)cc1 3953600 BQEFYWLJAZDZPB-UHFFFAOYSA-N 464.562 6.291 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 6135509 GUFPAYYQUBLNMA-UHFFFAOYSA-N 455.627 6.107 0 40 JKAB Cc1cc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)ccc1Cl 6194213 MCEKXADLJVXSOF-UHFFFAOYSA-N 499.423 6.192 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc(C(C)=O)c1C 6599483 DLPPYDZJRPWSPG-UHFFFAOYSA-N 458.539 5.903 0 40 JKAB Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C1 8624111 ICFXXNSEAAUCBX-TZIWHRDSSA-N 451.611 5.206 0 40 JKAB biogenic,in-vitro Cc1cccc(C)c1OCCCn1c([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 8755937 MXSIKMNPAXEVJD-NRFANRHFSA-N 474.004 6.296 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c1 8763013 LPAWJWCWUMRQEE-UHFFFAOYSA-N 457.983 5.706 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1F)c1ccc(Cl)cc1Cl 8810531 RFSIXFANMJEBQK-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1Cl 8832860 GUYKHTJXWMKQDB-UHFFFAOYSA-N 479.945 5.355 0 40 JKAB COc1cc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1Cl 8836416 GSQROMJOZNHPJE-UHFFFAOYSA-N 484.965 5.153 0 40 JKAB O=c1nc(/C=C/c2cc(Cl)cc(Cl)c2OCc2ccccc2F)cc(C(F)(F)F)[nH]1 8856844 AHWVRGTZEHKRIB-AATRIKPKSA-N 459.226 5.984 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1cc(C)c(Cl)c(C)c1 8899609 KFXGSOCAXIRYNP-UHFFFAOYSA-N 478.976 6.915 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)ccc4Cl)cc3n2)c(C)c1 8900409 UWOPDMJLRAVQHJ-UHFFFAOYSA-N 482.415 6.443 0 40 JKAB Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8901251 FAWAFVBMFGOKPW-UHFFFAOYSA-N 484.368 6.289 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)ccc3o2)cc1OC 8904001 GHRBPJGIFJLVCA-UHFFFAOYSA-N 491.569 5.426 0 40 JKAB CCOC(=O)c1c(NC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)sc(C)c1C 8917462 UFDOYGFYGOPMOY-UHFFFAOYSA-N 476.023 5.838 0 40 JKAB CC1(C)[C@@H](N(O)C(=O)NC2CCCCC2)N(C2CCCCC2)C(=O)N1CCc1ccccc1 8926375 DIUNAEODPDFBGE-HSZRJFAPSA-N 456.631 5.138 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(-c2ccccc2)cc1 9056379 JCASKQXDDUEZBX-UHFFFAOYSA-N 464.978 5.445 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc1OC 9193243 RBEARLZTDCHGJT-SANMLTNESA-N 484.552 5.824 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1c1ccc(Cl)cc1 9296634 FDGXKDUVILDDEG-VCHYOVAHSA-N 450.730 7.148 0 40 JKAB CCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Br)cc2)n(C)c2ccccc12 9355507 FVWOSOYJWXRXSP-AREMUKBSSA-N 473.414 6.953 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)c1 9365409 QWSZSSZTHNVPGC-UHFFFAOYSA-N 454.621 5.436 0 40 JKAB O=C(Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1)c1cc(Cl)ccc1Cl 9366784 UDHMUGACMDTLTO-UHFFFAOYSA-N 464.321 6.408 0 40 JKAB O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1cc(Cl)ccc1Cl 9366821 DERBPUXFDIMANI-UHFFFAOYSA-N 475.220 6.152 0 40 JKAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1S[C@H](C)c1ccccc1 9382854 JWNAZMPLPVMZKN-GOSISDBHSA-N 458.612 5.854 0 40 JKAB CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(Oc4ccccc4)cc2)CSC3)cc1 9404455 ULVJEVOZGKWQEI-UHFFFAOYSA-N 457.555 6.062 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(Cl)ccc2Cl)c(OC)c1 9414360 GIZPAMSHKHNRDB-UHFFFAOYSA-N 485.323 6.261 0 40 JKAB O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1nc(-c2ccc(F)cc2)cs1 9442276 VQWQLRGNWLFHIY-UHFFFAOYSA-N 455.536 5.064 0 40 JKAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1ccc(N2CCCCC2)cc1 9464590 ZHSJLJVEPSQPPF-LJQANCHMSA-N 461.635 5.313 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1nnc(-c2ccc(F)cc2)o1 9548630 LPDQALJEWNYXHW-AWEZNQCLSA-N 469.973 6.756 0 40 JKAB CC(C)(C)c1cc(CCC(=O)NC2(C(=O)NC3CCCCC3)CCCCC2)cc(C(C)(C)C)c1O 9601414 HVSCWYWFDNTSAE-UHFFFAOYSA-N 484.725 6.188 0 40 JKAB CCCCCCC(=O)Oc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 9667863 GJMUDKOCPGQEEI-HCXPYDJZSA-N 479.576 5.959 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccnn3C3CCCC3)n2-c2ccccc2F)cc1 9672558 UBRWYSIHJTZYNO-UHFFFAOYSA-N 492.580 5.124 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1)Nc1cccc(Cl)c1 9749971 HIMSWMOOQUODFQ-UHFFFAOYSA-N 481.986 5.637 0 40 JKAB CCOc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(OCC)c2)cc1 9849551 SPCHEPNFWXWQPI-UHFFFAOYSA-N 456.380 6.438 0 40 JKAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)Nc1ccccc1Oc1ccccc1 9874925 QBZKCKDRMDDDSH-UHFFFAOYSA-N 485.613 5.386 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCc3ccccc3C)cc2)n2ncnc2N1 9906835 PXDIWEUQYGXYCK-RUZDIDTESA-N 451.530 5.093 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)cc2)n1C 10059043 PBXRZBZJURZZKG-LJQANCHMSA-N 463.434 5.931 0 40 JKAB CCc1ccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 10111920 NBWNNYZLSAWXAC-OAQYLSRUSA-N 478.658 5.619 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2Oc2ccccc2)cc1 10146562 BEEPFKUIERHHNG-AREMUKBSSA-N 486.593 5.316 0 40 JKAB COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(-c3ccccc3)cc2)c1 10246558 FLOQJRZOJJZANN-UHFFFAOYSA-N 492.531 6.622 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1NS(=O)(=O)c1ccccc1 10372346 RLUSSUKMUSORMJ-UHFFFAOYSA-N 488.634 6.340 0 40 JKAB COc1ccc(C(=O)N2C(=S)C(c3ccc(Br)cc3)=NC23CCCC3)cc1OC 10433623 YLDBXZWTKHUWMA-UHFFFAOYSA-N 473.392 5.009 0 40 JKAB CCCCCOc1ccc(C(=O)Nc2nc(-c3cc4cccc(OCC)c4o3)cs2)cc1 10749899 JTPXTORBBZBMJX-UHFFFAOYSA-N 450.560 6.776 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)no2)cc1F 11915644 XQUYLXMGUAFKAB-UHFFFAOYSA-N 489.572 5.564 0 40 JKAB Cc1ccc(O)c(NC(=S)NC(=O)c2ccc(OCCC(C)C)c(Br)c2)c1 12137298 VCXYBYARYXNZPU-UHFFFAOYSA-N 451.386 5.015 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)c4ccccc4)c(N)c23)cc1OC 12250442 BKTKHCWSNXPUBD-UHFFFAOYSA-N 480.589 6.769 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)cc1 12269040 IGKKQIYFCNHDCQ-VWLOTQADSA-N 496.698 5.352 0 40 JKAB COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)c1nc(C)no1 12587916 JIKPCJJSECIOEI-SFHVURJKSA-N 499.596 6.067 0 40 JKAB COc1cc(/C=C/c2nc(-c3ccc(C)cc3)cs2)ccc1OCc1ccc(Cl)cc1Cl 12622335 LHERUQAKOXRJDP-WUXMJOGZSA-N 482.432 8.183 0 40 JKAB COc1cc(/C=C/c2nc3cc(C)c(C)cc3s2)ccc1OCc1cccc(C(F)(F)F)c1 12659624 WCDYCLFYQQFDMX-CSKARUKUSA-N 469.528 7.690 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1 12816999 LJYHOBDNNIHIHO-UHFFFAOYSA-N 457.921 5.841 0 40 JKAB C[C@H](c1ccccc1)N(C)C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 12882149 CDCFWZYMHPFCEX-GOSISDBHSA-N 497.020 5.464 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N[C@@H](c1ccccc1)c1cccs1 12906479 WGCMPERIFQRLDA-DEOSSOPVSA-N 481.639 5.518 0 40 JKAB COc1ccc(CCC(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)cc1Br 12925331 LUHPMFMHDJQIHQ-UHFFFAOYSA-N 454.320 5.248 0 40 JKAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1NC(=O)Nc1ccccc1 12940026 YCCJWVCDQVRGLE-UHFFFAOYSA-N 492.535 5.499 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(Cl)c2)c1OC 13025967 IHHNAOVQDQPSLO-QHCPKHFHSA-N 482.964 5.397 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCCSc1nc2ccccc2s1 13059304 IVBBVAFRXRSOOK-UHFFFAOYSA-N 450.969 5.013 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13064649 SRENEUMAFPSUGO-SANMLTNESA-N 470.621 5.076 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)Cc2ccccc2)c1C 13101829 QJULSGFBPRQXNW-NRFANRHFSA-N 476.642 5.089 0 40 JKAB Oc1ccccc1Nc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCCC3 13150227 WHZMTWHFDRHPNL-UHFFFAOYSA-N 454.020 6.965 0 40 JKAB C=C(CC[C@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 13334853 KPKYWYZPIVAHKU-RXNDLEJSSA-N 482.705 6.745 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCC3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 13499099 AULSQPOCGFMSMJ-NDEPHWFRSA-N 498.675 5.516 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)[C@@H](c2nnnn2C2CCCCC2)C(C)C)cc1 13500341 NVMVEGQIAIWUMF-MUUNZHRXSA-N 498.675 6.036 0 40 JKAB Cc1cccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1 13670269 OXRVSQVOLUNQBG-UHFFFAOYSA-N 450.604 5.084 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc2C)c1 13675279 YNPSZZNFBGRHSR-OAQYLSRUSA-N 478.658 6.201 0 40 JKAB CCC(=O)N(CC[C@H](c1ccc(F)cc1)c1ccc(OC(C)C)cc1)[C@@H](C)c1ccc(Cl)cc1 13805217 SBZRWTHECJAYBU-RBTNQOKQSA-N 482.039 7.788 0 40 JKAB Cc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 13811201 HBOALSRMBNQKDO-BJKOFHAPSA-N 455.537 5.443 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)cc1 13841868 MLDCFHWXXRCVBU-UHFFFAOYSA-N 481.803 5.024 0 40 JKAB COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 13936158 YGJRYLMEGBTKKE-UHFFFAOYSA-N 482.414 5.612 0 40 JKAB COc1ccc(-c2nn(Cc3ccccc3F)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC 13960452 AAXZUXZRAMCEDU-UHFFFAOYSA-N 482.939 6.092 0 40 JKAB O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 14153487 RMXPKSLWMQIFJT-UHFFFAOYSA-N 476.529 5.452 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2)cc1 14184151 GLVJXMXRWUZAGV-UHFFFAOYSA-N 452.510 5.632 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1ccc(-c2ccc(Cl)cc2Cl)o1 14275212 GIRUVWARFFIPLE-UHFFFAOYSA-N 476.168 6.393 0 40 JKAB Cc1cc(O[C@H](C)C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc(C)c1Cl 14396629 OXTKQGHGLUUSMY-RBUKOAKNSA-N 450.966 5.854 0 40 JKAB CCCN(CC(=O)Nc1ccc(N2CCCCCC2)cc1)Cc1nnc(-c2cccs2)o1 15484207 RUADJPIIMBWGKV-UHFFFAOYSA-N 453.612 5.029 0 40 JKAB Cc1ccc(C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccc(Br)cc23)cc1 15729437 YWWXUXDQSVVBPD-UHFFFAOYSA-N 468.734 6.640 0 40 JKAB biogenic CCCn1nc2ccccc2c1[P@](=Nc1ccccc1Cl)(Oc1ccc(F)cc1)C(C)(C)C 15906504 OGADZUWGLYXGMI-XIFFEERXSA-N 483.955 8.190 0 40 JKAB CCc1nnc2sc(-c3ccc(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3)nn12 16162683 ZSRYBOJMTAPDJM-UHFFFAOYSA-N 461.591 5.480 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)nc2c1 16348405 ATDQXQSUCMVXER-JLHYYAGUSA-N 482.967 7.985 0 40 JKAB CCC(=O)N1N=C(c2ccc(OC)c(OC)c2)Sc2c1nc(-c1ccc(Cl)cc1)n2C(=O)CC 16777715 JRURRHSOGQCFTL-UHFFFAOYSA-N 498.992 5.481 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C(C)C)cc3)CC2=O)cc1 16903176 IRYIGIXFSORAIQ-UKILVPOCSA-N 483.612 5.429 0 40 JKAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1ccc(-c2ccc(Cl)cc2)o1 18948591 YNJGEZYBICROJK-UHFFFAOYSA-N 450.878 5.071 0 40 JKAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl)c1ccc(C)cc1 20043691 ZEIISKFQHJVWBE-HSZRJFAPSA-N 456.995 5.639 0 40 JKAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 20047255 WDWSOKWLOLPTCG-LJQANCHMSA-N 452.576 5.073 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](CC(C)C)c3ccccc3)ccc2Cl)cc1 20105555 CYNKAJVODWDWLY-QHCPKHFHSA-N 471.022 5.966 0 40 JKAB COc1ccc([C@H](Cc2ccccc2)NC(=O)c2sc3ccccc3c2Cl)cc1OC 20258919 CKCZNWABGJKTFN-IBGZPJMESA-N 451.975 6.286 0 40 JKAB Cc1ccc(NC(=O)COc2ccccc2C(=O)NC(c2ccccc2)c2ccccc2)cc1 20367729 YCWNHUNUDPMPAC-UHFFFAOYSA-N 450.538 5.532 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccc(C)cc1 20459756 YQDGACANBCGOCQ-DEOSSOPVSA-N 471.022 5.496 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 20481984 VAVQSQXRTHDNLC-AREMUKBSSA-N 488.609 6.054 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)N3N=C(C4CC4)C[C@]3(O)C(F)(F)F)c3ccccc3n2)cc1 20594804 SGWXINPKEOCKLD-SANMLTNESA-N 497.517 5.944 0 40 JKAB O=C1[C@H](Cc2c[nH]c3ccccc23)N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N12 20642390 DVYIULOWGLSIBC-QHCPKHFHSA-N 454.530 5.442 0 40 JKAB COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)Cc4ccccc4)cc3s2)c1 20894990 CSWRXCIJBMHOJD-UHFFFAOYSA-N 463.584 5.217 0 40 JKAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(Cl)cc2Cl)cc1 20970290 VKULXECAMIGQBG-QHCPKHFHSA-N 479.367 6.279 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 22889676 YQPLYTAWSQDGBR-HNNXBMFYSA-N 453.951 5.739 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(C(C)(C)C)cc2)cc1 27017685 FAILDTJKOFWKES-DEOSSOPVSA-N 455.558 5.289 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N(C)[C@@H](C)c3ccccc3)n2CC)cc1 29618184 NVCGOKBIWVSXPA-IBGZPJMESA-N 451.640 5.123 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 30758939 MCIYFHHXHKCCLS-RUZDIDTESA-N 478.545 5.576 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 30854400 YXZGJNPNNAFVFG-UHFFFAOYSA-N 483.746 5.295 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2cc(C)ccc2C)CC1=O 31903485 HFMLCJVFRKOOGF-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1cc(Br)c(O)c(Br)c1 32116637 ZEHYDSZJPZTERG-UHFFFAOYSA-N 451.114 5.088 0 40 JKAB Cc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)no2)cc1C 32623508 DCJIVRNLALAGQZ-RUZDIDTESA-N 461.606 5.059 0 40 JKAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)c12 32870615 VBEQONYVKVDCBD-OAQYLSRUSA-N 459.477 5.086 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)C(=O)N(C)Cc1ccccc1 32910945 AHISTCNVDOOJKA-SFHVURJKSA-N 478.017 5.237 0 40 JKAB Cc1ccc2nc(COc3cccc(NC(=O)Nc4ccccc4C(F)(F)F)c3)cc(=O)n2c1 33068165 MLHCJFREBAIJGN-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)cn(C)c3c(=O)n2CCC)cc1 33114472 IKVKSEPLGSFGLL-UHFFFAOYSA-N 488.657 5.885 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)N2C=Cc4ccccc4[C@@H]32)c(C)c1 33888746 YMLMKMHIPWXPFW-QYOOZWMWSA-N 482.967 5.355 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 34849560 DRCQQQVMZQACSR-BDTNDASRSA-N 453.325 5.353 0 40 JKAB O=C([C@@H]1Cc2ccccc2CN1Cc1ccc(O)cc1)N(CCc1ccccc1)Cc1ccccc1 36154400 XUBQTHDXFFIAEC-HKBQPEDESA-N 476.620 5.591 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)n1 46085643 KYUBIWVXXOWRMQ-LJQANCHMSA-N 489.428 5.265 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1ccc(Cl)cc1 57486971 XXMLOIAGJFMCTN-UHFFFAOYSA-N 462.815 5.396 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)c1ccc(-c2ccccc2)cc1 59497930 YQHWTHAIVUGBKA-UHFFFAOYSA-N 498.604 7.330 0 40 JKAB CCCCn1c(SCC(=O)NCc2ccccc2Cl)nc2c(-c3ccccc3)c[nH]c2c1=O 67239901 YGOVDQSRAXTTKX-UHFFFAOYSA-N 481.021 5.254 0 40 JKAB CC(C)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1 67689440 GAEMWROWTDSRAN-UHFFFAOYSA-N 478.017 5.952 0 40 JKAB c1csc(-c2cc(-c3nn4c(C56CC7CC(CC(C7)C5)C6)nnc4s3)c3ccccc3n2)c1 80346361 DUPTWXWXEAYIIO-UHFFFAOYSA-N 469.639 6.597 0 40 JKAB CC1CCN(Cc2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2C(C)C)CC1 86048489 YYLCFIWRDBOYMN-UHFFFAOYSA-N 455.002 5.520 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)n2)s1 101483959 SWWOVVZGZYFOPY-RKOMNEFPSA-N 450.029 5.024 0 40 JKAB CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102332407 BALQHTAUOZEFSF-FVCZOJIISA-N 469.603 5.575 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc5ccccc5nc4Cl)[C@H]3C2=O)cc1 102724689 ZQMYTSYIOLXNNG-TZRRMPRUSA-N 469.928 5.248 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cn(C)c4ccccc34)C2=O)cc1 102730728 DEHFZJUHONNBRJ-GMQQYTKMSA-N 481.552 5.018 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1sc2cc(Cl)ccc2c1Cl 107944161 UWGHTOHBWRNXNX-UHFFFAOYSA-N 464.443 6.325 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(Cl)cc3Cl)c2)cc1 216437804 WTQIQDQPTQZIQT-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 222725479 BLFZRQKUGPATES-VWLOTQADSA-N 499.438 5.375 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 222769573 YKSPETOKZRYOBL-GOSISDBHSA-N 455.385 5.270 0 40 JKAB CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 222896032 CTJYTGMBEKONNQ-WOJBJXKFSA-N 460.372 5.626 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)(C)C 222905878 DTZFKHOSWUPOCK-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB COc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1OC 222976719 MMYAYGSXKKFPEY-INIZCTEOSA-N 495.447 5.275 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 223135876 MKNQWUUAMSHVJX-HZPDHXFCSA-N 485.452 5.698 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1C(C)C 223315681 CYSNLAQJQRRONC-KRWDZBQOSA-N 479.042 5.056 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 223542199 DAGGOKSAISQJDX-QFQXNSOFSA-N 463.021 5.437 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)c2ccc(C)cc2C)cc1 223549275 LPRDGGZFOSXOLS-UHFFFAOYSA-N 499.636 5.432 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C(=O)NCCC(C)C)c2ccccc2)cc1 223566025 MCKBMSQTDCSLAJ-LJAQVGFWSA-N 472.629 5.560 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(C)c1 223708972 KWBFNWBGZHBLCI-WXVAWEFUSA-N 460.593 5.231 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223735489 GBVMDIJZXOMBOP-FCHUYYIVSA-N 488.034 5.405 0 40 JKAB CN(c1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1)S(=O)(=O)c1ccc(Cl)cc1 223919124 RCRFZTZIILCQJN-UHFFFAOYSA-N 490.968 6.317 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223970164 KZJGKBAUZRXURD-SFHVURJKSA-N 475.460 5.965 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 224048877 CSTHDZMALGGUBQ-LJQANCHMSA-N 451.010 5.758 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1 224051669 IVKFCGJXGGNFIV-MUUNZHRXSA-N 472.629 5.157 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)c1 224316545 OLOOWYKSXSWFPW-JWQCQUIFSA-N 469.566 5.834 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 224385701 CMKDFUJLZNNFCK-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 224490672 IYTUTBGNCCWYTR-JOCHJYFZSA-N 477.432 5.547 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1cccc2ccccc12 224630913 CMIFUPKAWIIWSX-UHFFFAOYSA-N 476.370 6.832 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(C(C)C)cc1)[C@@H](C)C(=O)NC1CCCCC1 224696854 CULIWFXVNOBETA-QFIPXVFZSA-N 450.623 5.363 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1CN(C)S(=O)(=O)c1ccccc1 224769011 VLMDUVVCYORGAW-UHFFFAOYSA-N 479.385 5.075 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 224782693 WNLCZGWBFGJNOG-SFHVURJKSA-N 477.045 5.579 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224800767 XZEZWYYJNCDDLB-QGZVFWFLSA-N 451.394 5.096 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224819855 FWHKPKMPFZHMBO-AREMUKBSSA-N 463.021 5.356 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224835841 KITNALNRMOJSSC-MUUNZHRXSA-N 456.630 5.401 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 224845451 JTUAAYSIDVRXMC-NRFANRHFSA-N 453.385 5.255 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 224846653 PMGXFMKGYHTCAY-JOCHJYFZSA-N 481.489 5.806 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)ccc1Br 224919358 VZTKLKMBBKOSSH-DHIUTWEWSA-N 490.430 5.515 0 40 JKAB COc1cc(C)c(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1C(C)C 224941850 DWJCUDVAVBUXBV-UHFFFAOYSA-N 471.623 5.295 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 224982683 NVQLJCZNXBBNKU-RUZDIDTESA-N 466.984 5.186 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1 225282945 KXSYQAJZHPBXRH-QFIPXVFZSA-N 497.488 5.569 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 225332445 GDVNVIONRUYWOG-ROUUACIJSA-N 465.421 5.484 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 225344527 RVAIIWSSYUELRE-ZWKOTPCHSA-N 465.421 5.321 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225390470 LJWMFMOGISGHDH-GDLZYMKVSA-N 486.631 5.766 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 225632057 UISTUYYMFTVTIF-DVECYGJZSA-N 467.009 5.594 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)S(C)(=O)=O)c1 225746382 MGUIKYNLEHHMCN-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCSC2CCCCC2)cc1)S(C)(=O)=O 225812783 BOJKDWRFRYIMAA-UHFFFAOYSA-N 474.692 5.065 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225864545 PEWATUHPMLHYIS-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB CC1CCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)CC1 225934350 ZQCFGWMRZOWQPQ-UHFFFAOYSA-N 493.080 5.373 0 40 JKAB COc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225989618 MVMXXYHWISAZDV-UHFFFAOYSA-N 466.582 5.605 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1 226079064 BAMVIPLZGCDKEB-UHFFFAOYSA-N 493.467 5.282 0 40 JKAB COc1cccc(Cn2c(SCc3ccccc3C)nc3c(-c4ccccc4)c[nH]c3c2=O)c1 245039093 OEXWZTHUYAYNTB-UHFFFAOYSA-N 467.594 6.049 0 40 JKAB C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@@]12C 253589638 KASALCUNLBTNAA-JFHJFZTLSA-N 472.710 5.601 0 40 JKAB endogenous,in-man Cc1ccc(C(=O)N2CCOC[C@@H](Cc3cccc4occc34)C2)cc1NCc1ccccn1 257216584 CVEJUBXJINYJQW-NRFANRHFSA-N 455.558 5.080 0 40 JKAB C[C@]1(NC(=O)Cc2ccccc2)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(F)c(F)c2)C1 257248875 JFPZGYWORRGBPQ-GSLIJJQTSA-N 455.932 6.329 0 40 JKAB Cc1nc2ccc(Cl)cn2c1C(=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257255382 KHFLPUOCKCWVPH-KRWDZBQOSA-N 469.372 5.548 0 40 JKAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@@H](c2cccc(Cc3ccccc3F)n2)C1 257265649 LZSCUFZREBJJEM-XMMPIXPASA-N 468.576 5.385 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2sc(-c3ccccn3)nc2C)o1 257277604 NYRQAEGAFULJFD-OAQYLSRUSA-N 474.586 5.468 0 40 JKAB CC(=O)N(c1ccccc1)[C@H]1COC2(CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2)C1 257297361 RGYDXBJGXAMVRX-AREMUKBSSA-N 460.618 5.092 0 40 JKAB O=C(c1cccc(Cc2ccccc2F)n1)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1 257300461 RUJNARNEMLJKIL-AREMUKBSSA-N 455.533 5.758 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2cc(Cl)ccc2Cl)cc1 408549305 XCXCJKSDJZXQEE-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB COc1cc(CNc2ccc(Br)c(Cl)c2)ccc1OCc1ccc(F)cc1 408559484 ZYBXJVPSJYFSLD-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB CCCOc1c(Br)cc(CNc2ccc(Br)cc2C)cc1Br 408604734 FPBLMAVPAIOZNS-UHFFFAOYSA-N 492.049 6.683 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 408624696 TXQZZBSYXLXUGF-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c(C)c1 408644608 HDCHVVJWFDCJTF-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 408660179 WKLSUSQJCLDLMA-ZYSHUDEJSA-N 487.383 5.106 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(OCc4ccccc4)cc3)C(=O)[C@@H]2C1 408682705 LGDFJZNAJZPRAE-UKILVPOCSA-N 466.537 5.364 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Br)cc3)n2)cc1 408696104 WENYEECXVROMAR-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB O=C(Nc1cccc(Br)c1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(F)cc2)n1 408698387 NFKBTHXLOIQMMK-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB COc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1OC 408704548 PLVAOHCBQMWNJF-RUZDIDTESA-N 482.989 5.384 0 40 JKAB C[C@@H](Oc1ccc(Br)cc1)C(=O)N(C)Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1 408714103 ISJOZSQKPKRWIK-OAHLLOKOSA-N 472.383 5.223 0 40 JKAB Cc1csc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(c2ccccc2)c2ccccc2)n1 408738245 QRDIPZXZQIBKPU-RUZDIDTESA-N 494.620 5.431 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)C1 408975337 ALITUGGPFGMVQS-AFJIDDCJSA-N 463.585 5.795 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 409099141 QPBLGMYORUBAKD-APSNUPSMSA-N 482.260 7.223 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)cc1 409172183 CQRIKNQEIPOHQE-KHJCJPNESA-N 451.570 6.194 0 40 JKAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccccc3Cl)c(OCC)c2)N2NC=NC2=N1 409182526 MCPQRVOJPSKTFE-XMMPIXPASA-N 496.995 5.194 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)ccc2ccccc12 409356810 HOLSNZIDPILERI-UHFFFAOYSA-N 487.412 5.893 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)c2ccccc21 409374461 QDEPTIZXQBTLDJ-XKZIYDEJSA-N 461.587 5.652 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(C)c(Cl)c3)cc2Br)cc1 409377419 HHWDXOQXRDCXBH-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCc3ccc(Cl)cc3)ccc21 643583752 KCXNKUPDVITNBB-UHFFFAOYSA-N 456.030 5.313 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)Cc1c[nH]c2ccccc12 643584390 PDOIMRCRMJZUKV-DEOSSOPVSA-N 489.660 5.679 0 40 JKAB O=C(Nc1ccn(Cc2ccccc2)n1)c1ccc(COc2ccc(Br)cc2)o1 652666 JXTWXMFHTYZQKT-UHFFFAOYSA-N 452.308 5.118 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccc(OC)cc3)C3CCCCC3)cc2c1 879366 HSFFPXSZRDTANH-UHFFFAOYSA-N 465.619 5.467 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)NCc2ccccc2)cc1 884233 WHOPYSKVGLMHDA-UHFFFAOYSA-N 471.626 5.230 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccc(C)cc3C)cc2c1 884714 YLOYQWHJVQSESK-UHFFFAOYSA-N 463.628 5.614 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccccc3)cc2c1 884755 DHFLEOKJVDDVCE-UHFFFAOYSA-N 463.628 5.065 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1 906868 MZBPAFFTNMRGFH-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 922053 JEWZHOUZMCRFST-AREMUKBSSA-N 480.605 5.662 0 40 JKAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1c(C)cccc1C 976296 WZECIDQXKLZHNF-UHFFFAOYSA-N 463.529 5.277 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)NCCc4ccccc4)sc3c2)cc1 1022861 UFAMEWRTIJYVOF-UHFFFAOYSA-N 461.612 5.308 0 40 JKAB Cc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)c1 1331877 YJWZBGPERSIANE-MHZLTWQESA-N 454.595 5.690 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccnc1)N(C(=O)Cc1cccs1)c1ccccc1F 1336185 XHXCGCRNXIIZKY-XMMPIXPASA-N 451.567 5.048 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCCc2ccccc21 1418645 WYZLDXXKZDNSEN-BBRMVZONSA-N 466.916 5.851 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)cc1C 1775639 HKCVHINAOYJYLT-UHFFFAOYSA-N 471.354 7.280 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)c(C)c1 1785300 MKOFXGHXXKKWBJ-QGZVFWFLSA-N 491.613 5.001 0 40 JKAB O=c1c(-c2ccccc2Cl)c(C(F)(F)F)oc2cc(OCCCc3ccccc3)ccc12 1915228 HBKMSOYSWYFBNJ-UHFFFAOYSA-N 458.863 7.144 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OCc4ccc(Cl)cc4)ccc3c2=O)cc1OC 1924869 UIJCKLJSVJRHHW-UHFFFAOYSA-N 490.861 6.728 0 40 JKAB biogenic Brc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)c1 2248129 XCVKXVVMXAXMSJ-LEWJYISDSA-N 463.360 5.315 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@H]1c1ccc(Cl)cc1 2252943 ZRSWILOHFDNLFE-GOTSBHOMSA-N 476.964 6.352 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=S)Nc2ccc(Cl)cc2)CCCC3)cc1 2266045 XYBGNGQQLQNVJT-UHFFFAOYSA-N 496.079 8.161 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[C@H](C(C)(C)C)C3 2275014 XAKHZQGYQQGODY-IBGZPJMESA-N 468.732 7.579 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)Cc3cc(OCC)c(OCC)cc3[C@H]2c2ccc(Cl)cc2)cc1 2345809 KLOSEVUUKBUPHG-HHHXNRCGSA-N 493.987 5.993 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 2377493 MFOWZMIWOQXXNI-OAQYLSRUSA-N 461.543 5.054 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)cc1 2393859 YXLMLMAQBCZBLP-UHFFFAOYSA-N 493.654 5.832 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(F)cc2F)cc1 2439094 PWCFJPNJDLBOSX-UHFFFAOYSA-N 466.513 5.164 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1 2593025 XEBDVDWRKXOZMH-ZDUSSCGKSA-N 470.019 6.850 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nc2c1 2593038 ZQMYSJLUMYISQH-OAHLLOKOSA-N 492.044 7.405 0 40 JKAB O=C(Nc1nccs1)c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)ccc1Cl 2616866 CQXPRELQDIMWGG-UHFFFAOYSA-N 484.002 5.444 0 40 JKAB Brc1ccccc1-c1nnc(COc2ncnc3scc(-c4ccccc4)c23)o1 2643522 RJRNMARVUJQXCM-UHFFFAOYSA-N 465.332 5.750 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cc(Br)ccc2OC)c(OC)c1 2646661 BXVKUTKFDIZBET-QFIPXVFZSA-N 469.335 5.246 0 40 JKAB C[C@H](c1ccccc1)n1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nc2ccccc2c1=O 2657227 YICSOTVPYJMIOR-MRXNPFEDSA-N 474.973 6.002 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)c1oc2ccccc2c1CSc1ccc(Cl)cc1 2662904 MZEVUYQPNOVHTE-UHFFFAOYSA-N 451.931 6.037 0 40 JKAB Clc1ccc(CSc2nnc(C3C4CC5CC(C4)CC3C5)n2-c2ccccc2)cc1Cl 2684128 UMCWYVNWDIMKMI-UHFFFAOYSA-N 470.469 7.406 0 40 JKAB COc1cccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2ccccc2O3)c1 2693274 MHMAEKDVIXDMAI-UHFFFAOYSA-N 473.529 5.719 0 40 JKAB COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1 2784330 CSMRRTADSAYKOT-UHFFFAOYSA-N 466.748 5.360 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccccc1C(C)(C)C 2799162 KSBYSLWSIAGHGL-HNNXBMFYSA-N 459.537 6.579 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)N(Cc1ccccc1)c1ccccc1 2799339 IGSWPWFFUMCTQQ-UHFFFAOYSA-N 497.517 6.627 0 40 JKAB O=C(NC(=C(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 3096280 WHRSBIXNOLHMRG-UHFFFAOYSA-N 459.565 5.455 0 40 JKAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl 3276354 KQQQGGHNYPXQFH-UHFFFAOYSA-N 461.823 5.778 0 40 JKAB CC[C@H](C)N(C(=O)c1ccccc1CCc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 3398992 OMDIKLFVNOAXNX-FQEVSTJZSA-N 475.057 7.694 0 40 JKAB O=C(c1ccccc1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccccc1 3653568 COBOKXOKKUGMSS-UHFFFAOYSA-N 461.520 5.043 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccccc3Cl)n2-c2ccccc2)cc1Cl 6280530 NTAPHQOWTDNHCT-UHFFFAOYSA-N 498.439 6.225 0 40 JKAB COc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8606463 UBGCVORXFIBCOA-IBGZPJMESA-N 459.521 5.174 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4F)cc3s2)c1 8673884 ZOOTUAGVUWOJHB-UHFFFAOYSA-N 481.574 5.492 0 40 JKAB O=C(NC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1)c1ccccc1Cl 8690147 BTUMIUCIIPZDME-UHFFFAOYSA-N 463.990 5.957 0 40 JKAB Cc1c(-c2ccccc2)nc2c(Cl)cccc2c1C(=O)OCC(=O)c1ccc(Cl)cc1Cl 8722445 TYTCMNGBOXOCNX-UHFFFAOYSA-N 484.766 7.210 0 40 JKAB CCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3n2)cc1 8738911 JKSPZDUEHNQFHO-STZFKDTASA-N 463.946 5.068 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)nc2ccccc21 8753423 CTWBPORTZPVMQC-NRFANRHFSA-N 455.558 5.261 0 40 JKAB Cc1cccc(-n2c(S)nnc2CCCCc2nnc(S)n2-c2cccc(C)c2C)c1C 8767160 FFDYIRCDUVXUGL-UHFFFAOYSA-N 464.664 5.224 0 40 JKAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 8824681 BNCDJQNVAXAOTF-UHFFFAOYSA-N 474.634 5.103 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)cc3n2)cc1 8831200 ZEESQZDIDXJEHQ-UHFFFAOYSA-N 471.630 5.716 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 8831814 MITVSIZZDPNGOV-UHFFFAOYSA-N 463.773 7.184 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc(Cl)c(Cl)c1 8833376 FEIZLONKKDVIDW-UHFFFAOYSA-N 475.788 6.317 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)C34CC5CC(CC(C5)C3)C4)n2-c2ccccc2)cc1 8846787 NYXFALNWTOYYAS-UHFFFAOYSA-N 485.697 7.109 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)c1Cl 8900185 IDIFXLOJOYXAJX-UHFFFAOYSA-N 475.763 6.015 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cccc(Br)c1 8900576 WSUGIHAMDSHAMH-AATRIKPKSA-N 489.989 5.635 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 8926521 OQHWHEQFCLVKCF-UHFFFAOYSA-N 496.894 6.020 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)C1CCN(C(=O)c2cccs2)CC1 8965713 ODUXMPYBQZRONN-UHFFFAOYSA-N 451.617 5.241 0 40 JKAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N12 9015892 DXFZWQNVFLFBHW-GSTLAZBSSA-N 482.967 5.211 0 40 JKAB COc1cc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccc(C)c(C)c2)cc(OC)c1OC 9076031 FAYUVKHVRHURBY-UHFFFAOYSA-N 486.568 5.326 0 40 JKAB COc1cc([C@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)ccc1OCc1ccccc1Cl 9186426 OMLKQYVGYYJNLK-LJQANCHMSA-N 487.943 5.152 0 40 JKAB COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(-c2ccc(Cl)cc2)s1 9222522 TXRGVVGYTYQRPR-UHFFFAOYSA-N 496.938 5.815 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC 9240103 BHHUOFJZCZNPJD-RUZDIDTESA-N 484.552 5.348 0 40 JKAB CCOC(=O)[C@@H](C)Oc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1-c1ccccc1 9323603 QVXHLEFCTUERCI-QGZVFWFLSA-N 484.504 6.212 0 40 JKAB biogenic CCc1ccc(C(=O)CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(F)cc2)cc1 9396196 PHDZGDAVQZKKRR-GOSISDBHSA-N 452.599 5.491 0 40 JKAB O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1CCc1ccc(F)cc1)Nc1ccc(Cl)cc1 9428372 XXPLNYGNYKOTLE-QHCPKHFHSA-N 496.007 5.048 0 40 JKAB Cc1cc(C)c2nc(SCC(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)cc(C)c2c1 9592430 RUOLCMBJSPLUEW-UHFFFAOYSA-N 475.536 5.368 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccccc3SCC(=O)Nc3ccc(F)cc3)n2)cc1 9603820 UUDNLEAJKSRKMS-UHFFFAOYSA-N 493.585 5.941 0 40 JKAB Cc1[nH]c2ccccc2c1[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 9614452 KLIJHRFSIQLFOP-VWLOTQADSA-N 461.359 5.064 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nnc(-c3ccccc3F)n2C2CC2)C1=O 9638654 DROCLDAQVDPXTK-HXUWFJFHSA-N 484.984 5.386 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3ccccc3F)c2-c2nc3ccccc3s2)C1 9639608 PXORFZGTTJHVQV-UHFFFAOYSA-N 451.548 5.321 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1 9664226 OOSRPZZQQNZRDN-UHFFFAOYSA-N 466.371 5.998 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(F)cc2)cc1 9679260 LHRDBNZMYSOSJA-RUZDIDTESA-N 455.489 5.451 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(-c3csc(C)n3)cc2)ccc1OCC(=O)N1CCCCC1 9724973 LPWGTFPEXUUKFP-UHFFFAOYSA-N 479.602 5.161 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccnc4)n3C3CC3)[C@@H](c3ccco3)C2)cc1 9783641 HVPJQOQEASMODW-JOCHJYFZSA-N 484.585 5.046 0 40 JKAB Cc1ccc2c(CSc3nnc(CN4CCCCC4)n3-c3ccc(F)cc3)cc(=O)oc2c1 9881227 SCJFBGRRENTOBZ-UHFFFAOYSA-N 464.566 5.099 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)cc1C 9933764 XYSKGDXXQYCBKD-QGZVFWFLSA-N 489.530 5.693 0 40 JKAB C[C@@H](c1nnc(S[C@H](C)C(=O)NCCC2=CCCCC2)n1-c1ccc(F)cc1)N1CCCCC1 9953084 BOYYRNIKZMTZOX-VQTJNVASSA-N 485.673 5.441 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 10039352 GUCBZCCWVJASNA-MKMNVTDBSA-N 456.951 5.110 0 40 JKAB CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1-c1ccccc1OC 10242087 MNFGLFNMRHJCJL-UHFFFAOYSA-N 472.614 5.314 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@@H](c2ccc(C)cc2)OC3=O)sc(C)c1C 11666579 DJSVERWZAJHQCF-NRFANRHFSA-N 463.555 5.557 0 40 JKAB COc1ccc(N2C(=O)/C(=C\Nc3ccc(C(F)(F)F)cc3)c3ccccc3C2=O)cc1OC 12311828 PWBZCOZDVZNPCR-ZHZULCJRSA-N 468.431 5.363 0 40 JKAB CC(C)(C)C1CCC(C(=O)O[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)CC1 12312074 CZKVVCNRNYMSJW-IRZJEQJZSA-N 462.417 7.069 0 40 JKAB S=c1n(C2c3ccccc3Oc3ccccc32)nc(Cc2ccccc2)n1C1CCCCC1 12376601 VUCQOCOTXXDXOQ-UHFFFAOYSA-N 453.611 7.253 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3Cl)nn2[C@H]1c1cccc(O)c1 12377965 TVHDILGHFDNIHO-QHCPKHFHSA-N 487.947 5.240 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2CCc2ccccc2)c1 12496371 RKISCOXXNXZXDO-UHFFFAOYSA-N 492.048 5.826 0 40 JKAB Cc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 12530870 IGUFWZFCENBBNX-KRWDZBQOSA-N 496.489 5.373 0 40 JKAB COc1ccc2nc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc(Cl)c2c1 12546968 BYRDCRIMMAJSMF-NTCAYCPXSA-N 462.980 8.537 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)Nc1ccc(Oc2ccccc2)cc1 12569812 FPWSLDVWZVWKEP-HMMYKYKNSA-N 497.554 7.730 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccco1)N1c2ccccc2Sc2ccc(Cl)cc21 12849274 UOFOQCGMPUGVID-UHFFFAOYSA-N 495.029 6.372 0 40 JKAB Cc1ccc(OC(F)F)c(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c1 13017016 PYQJOXPNNVRXHJ-UHFFFAOYSA-N 457.527 5.881 0 40 JKAB COc1ccc(C(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C(C)(C)C)C4)cc1 13065320 QNTJFHGWEJUKMO-KRWDZBQOSA-N 466.672 6.703 0 40 JKAB COc1ccccc1C(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)c(Cl)cc1OC 13141917 LEPYHVIOEQAVGJ-UHFFFAOYSA-N 480.973 5.340 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)[C@H](c3ccco3)C2)cc1 13148830 VMXLLSSTMGOFEQ-QHCPKHFHSA-N 499.596 5.216 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13498158 NZWSEEYAWFMORD-SANMLTNESA-N 480.605 5.267 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)cc1OC 13498254 XIGWBGYPNVNELP-MHZLTWQESA-N 492.641 5.450 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13500900 DNVMPKIHYIZPHD-HSZRJFAPSA-N 460.582 5.075 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C)c(F)c2)cc1 13502336 AJTQPLAHKLLULP-AREMUKBSSA-N 475.564 5.375 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)C[C@@H](C(C)(C)C)C2)C(=O)NC(N)=O 13526834 GKEQKDPPRLTCGW-LCLPUZMKSA-N 491.613 5.186 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3nc2Cl)C(=O)c2ccccc2C)cc1OC 13561989 VLKZQWAGWGTTPS-UHFFFAOYSA-N 489.015 6.673 0 40 JKAB COc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 13628741 BHWVVRKFILXFEB-UHFFFAOYSA-N 461.587 5.372 0 40 JKAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)[C@H]1COc2ccc(Cl)cc2C1 13988274 WUMJQHMSGCBSOV-JOCHJYFZSA-N 457.961 5.119 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1cccc2ccccc12 14131948 YLLVIOBQEYIWAJ-YZSQISJMSA-N 451.547 6.655 0 40 JKAB CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1 14274803 OARWQEMESGLMBL-UHFFFAOYSA-N 489.428 5.132 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)COc3cccc(C)c3C)CC2)cc1 14291273 KJYVZDJHMFDPDK-UHFFFAOYSA-N 492.019 5.245 0 40 JKAB COc1ccc(-c2csc3c2NC(=O)C[C@H]3c2ccc(OCc3cccc(F)c3)cc2)cc1OC 15106952 NBYHEHVEGACWOE-QFIPXVFZSA-N 489.568 6.625 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 15783741 PEYGZZMOJASWER-DQEYMECFSA-N 496.636 6.292 0 40 JKAB Cc1ccc(O)c(C(=O)c2cc(C(=O)Nc3ccc(C)c(C)c3)c(=O)n(-c3ccc(C)c(C)c3)c2)c1 15910711 WAJWVQCGTJTYHZ-UHFFFAOYSA-N 480.564 5.569 0 40 JKAB COc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 16195435 VXJYLPHLZYVATJ-NRFANRHFSA-N 476.798 5.513 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)N1CCN(c2cccc(Cl)c2)CC1 16398915 VKMWFWMCAGOIAD-UHFFFAOYSA-N 498.983 5.318 0 40 JKAB c1ccc(C(c2ccccc2)c2nnc(-c3nnc(C(c4ccccc4)c4ccccc4)o3)o2)cc1 16477835 LGYXNURTXNOEMH-UHFFFAOYSA-N 470.532 6.480 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)cc1 16610363 QBNFWSUGGCDBFS-QGZVFWFLSA-N 489.601 5.042 0 40 JKAB COc1cccc(-c2nnc(SCc3cccc(Br)c3)n2-c2ccc(Cl)cc2)c1 16789126 CUAGIHRSYWZHOJ-UHFFFAOYSA-N 486.822 6.651 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 16826025 CJQCSQGVQYIOMV-GFCCVEGCSA-N 486.277 5.690 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2cccc(C)c2C)CC1=O 16902497 CXQMCERCVPFKLX-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB COc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)NC(C)=C2C(=O)OCc2ccccc2)cc1 19419195 COWYCFKHTQEGNQ-UHFFFAOYSA-N 483.564 5.417 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2cc(C)cc(C)c2)cc1 19856546 VZMZOXUSFXSNPC-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)[nH]c1-c1ccc(Cl)cc1)Nc1nccs1 20182380 CSYROWOJWGZHOX-UHFFFAOYSA-N 461.399 6.238 0 40 JKAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(OCc3ccccc3)cc2)n2c1nc1ccccc12 20638368 DSCVVGWBISTSNT-KAYWLYCHSA-N 497.595 5.531 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(Cl)cc3Cl)o2)cc1Cl 22576234 ZJKXKMBQPFEJRQ-RMKNXTFCSA-N 465.789 6.742 0 40 JKAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(CSc3ccccc3)cc2)CC1 24611524 KQFCZKDFIRFWAC-UHFFFAOYSA-N 494.682 5.468 0 40 JKAB O[C@H](CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1)c1ccccc1 24773474 ALOSGIREZUWNIZ-OAQYLSRUSA-N 476.568 6.240 0 40 JKAB O=C(O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1ccc2ccccc2n1 25390352 UYODPGANWDJKMM-QFIPXVFZSA-N 451.309 6.078 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1ccc(C(F)(F)F)cc1 26090004 KQZAWPYPTCOTBA-UHFFFAOYSA-N 461.490 5.197 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2oc3cc(C)cc(C)c3c2C)c2c[nH]c3ccccc23)cc1 27992122 IFERWROKCFJQKD-HSZRJFAPSA-N 452.554 6.410 0 40 JKAB Cc1nc(NC(=O)COc2ccc(Br)cc2)sc1-c1nc(-c2cccs2)no1 31813259 HZOOSPWSSBREMJ-UHFFFAOYSA-N 477.365 5.010 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)C(c2cc(Cl)cc(Cl)c2)C(C(=O)Nc2ccccc2)=C(C)N1 31829878 SWULTTFXQXRFNC-UHFFFAOYSA-N 492.406 6.506 0 40 JKAB Cc1ccc(NC(=O)CCc2nc(CSc3nc(-c4ccc(Cl)cc4)cs3)no2)c(C)c1 33087426 QDEBWRQUHIPNGN-UHFFFAOYSA-N 485.034 6.327 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cn3cnc(-c4nc(-c5ccc(F)cc5)no4)c3)cc2)cc1C 33254913 XGYCTCKSVMQGOM-UHFFFAOYSA-N 467.504 5.657 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3cccc4ccccc34)C(O)=NC2=S)cc1 33451886 XBEOKADTWJSJJW-NLRVBDNBSA-N 492.600 6.653 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4ccccc4c3)ccc2Cl)cc1 33663695 SZKUZYFQKBDGAE-UHFFFAOYSA-N 450.947 5.855 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1sc2cc(Cl)ccc2c1Cl 33793577 SSIBJKMCZOPPON-UHFFFAOYSA-N 450.199 6.642 0 40 JKAB CC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)SC2=S)cc1 35039504 CWAWILPFMXUIRY-OEAKJJBVSA-N 480.010 6.527 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 35832801 WXZKGKOOZBXROH-BHTHQVBYSA-N 475.342 6.253 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 38757102 HFCGOMXNKBESSA-NRFANRHFSA-N 495.453 6.304 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1 40050850 BKIWXMSTJSJFAG-UHFFFAOYSA-N 486.553 5.384 0 40 JKAB N/C(=C(/O)c1nc2ccccc2n1Cc1ccccc1)c1nc2ccccc2n1Cc1ccccc1 41146048 YVYVTFHOFAKITJ-BYYHNAKLSA-N 471.564 5.825 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 44884418 IOUKXOTYLAPICY-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4CCCc4ccccc4)n3)cn2)cc1 49155221 BBPTVCJUWVRAAX-DEOSSOPVSA-N 483.572 5.162 0 40 JKAB biogenic,in-vitro CCCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1 57316353 NRYXREHHGSPNJO-UHFFFAOYSA-N 473.392 5.302 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1ccc(Cl)cc1 57473471 LSYUEJSDNZFYEH-UHFFFAOYSA-N 455.992 5.085 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)cc1Cl 67217496 DBVSEHCVPXVEJC-UHFFFAOYSA-N 476.048 5.455 0 40 JKAB COC(=O)c1c(NC(=O)/C=C/c2cc3cc(Br)ccc3o2)sc2c1CC[C@H](C)C2 67339353 HTJVNYHQDRWSEF-ZCRIDZFUSA-N 474.376 5.820 0 40 JKAB COc1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C)cc1 70666267 SGJUDIXMBRGXSX-JCCJDQBASA-N 497.720 6.041 0 40 JKAB biogenic CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCN1C(=O)OCc1ccccc1 72215221 STBLLXQWUSPYDG-DENIHFKCSA-N 453.583 6.095 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)n1)c1ccc(Cl)c(Cl)c1 72341219 XLTSASJDIJVYRS-UHFFFAOYSA-N 484.364 5.899 0 40 JKAB CCOc1ccccc1[C@@H]1CC(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)=NN1C(=O)CC 95946117 WHRONEQRWBXMDH-DEOSSOPVSA-N 499.998 6.335 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(C)cc4)C3=C(O)C2)cc1 100426255 QLCFSNCLZPOPMB-KPURRNSFSA-N 452.554 6.574 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 100426627 MKPHVTAQTURYAD-PIIWDFAUSA-N 472.972 6.919 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(Cc3ccccc3)[C@H](c3ccc(Cl)c(Cl)c3)C2=C(O)C1 102643651 VFJQTSXBCOYJJN-HHHXNRCGSA-N 477.435 8.460 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)c3ccccc3)[C@H](c3ccc(Cl)c(Cl)c3)C2=C(O)C1 102645311 QBIURYHDHDXSLV-AREMUKBSSA-N 491.418 8.100 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Br)cc1 102732318 LODGTGWMDUNYSX-HKBOAZHASA-N 483.749 5.154 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@H]4[C@H]5OC(=O)[C@]4(CCC5(C)C)CC[C@]23C)C1(C)C 105367582 LRSKMNLPUCXLLZ-ZGEMBPSMSA-N 498.748 7.335 0 40 JKAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 107573231 DYJWVGQLZHNOLK-UHFFFAOYSA-N 479.631 5.348 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3cccc(C)c3C)c(Br)c2)cc1C 107741072 FZXSBOBZMQTACP-UHFFFAOYSA-N 467.407 6.312 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1cccc(I)c1 108985221 NPESEGQRNIMDMO-UHFFFAOYSA-N 499.805 5.062 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1Cc1ccc(Cl)cc1 214154522 ZFXAVWCLTZJYEN-LPYMAVHISA-N 453.922 6.295 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Br)cc4)C3=O)o2)cc1 214893341 CRQWWVREUFXJRV-CIAFOILYSA-N 482.355 6.148 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3Br)cc2Cl)cc1 216348181 MNWCGGKTTDIBBV-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC(C)C)c(Br)c1 222444609 IOMNZUJEYIOKGL-QFIPXVFZSA-N 489.454 5.031 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 222688564 VLLBCTINYXCDHU-QHCPKHFHSA-N 479.448 5.793 0 40 JKAB CC(C)c1ccc(N(CC(=O)NCc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)cc1 222752210 FCTYYEVYDLYZQQ-UHFFFAOYSA-N 472.610 5.475 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222778578 LJTXWASEYOEZAX-RUZDIDTESA-N 497.010 5.270 0 40 JKAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCc1cccc2ccccc12 222832163 KMKKUVYKAQARJP-UHFFFAOYSA-N 498.526 5.370 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223014962 HTJDUGODRHDMAS-FQEVSTJZSA-N 485.049 5.592 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 223255490 LEGYNXMKFKVRMG-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 223310974 KRWWTLSYENVQSR-YWEHKCAJSA-N 486.656 5.744 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1C(C)C 223364770 FZQMKDUHTHSELL-LJQANCHMSA-N 495.085 5.512 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)cc1 223552771 XUBZJMMMKHPFEC-JWQCQUIFSA-N 456.571 5.308 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 223709225 CKICXYNMENWVKX-NEKDWFFYSA-N 474.620 5.540 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223832440 SKLUQVNXPYNKTC-JWQCQUIFSA-N 459.546 6.057 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 223852663 NRDICRHJSCYYNJ-OAQYLSRUSA-N 469.384 5.235 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1 223881441 ZPDXIKKLMNWDHE-BJKOFHAPSA-N 471.538 5.011 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)cc1Cl 224044366 VXAUFPWMPZBKJE-DQEYMECFSA-N 497.064 5.691 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 224057969 AQNMNAGIBXGGAL-HHHXNRCGSA-N 492.660 5.534 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224223668 FVQMEEWJLRRCNC-RUZDIDTESA-N 476.592 5.068 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 224318820 AEAASAZEEQXXEW-FTJBHMTQSA-N 474.029 7.097 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1-c1nccs1 224359563 OJLGNUNUWXZEJU-ZEQRLZLVSA-N 473.671 6.246 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccccc3)o2)N1c1ccc(Cl)cc1 224475756 DKEYLCFAXHKDEG-PKTZIBPZSA-N 464.015 6.656 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 224557774 ODGQDPYVUHVVIR-QHCPKHFHSA-N 479.061 5.600 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)cc2)cc1OCC 224746937 VXAPJEGICZQTIW-URPBSQGJSA-N 462.546 5.034 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(OCC)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc1 224817602 WRHZVZMRQGBQHV-UHFFFAOYSA-N 480.630 5.501 0 40 JKAB CCc1ccccc1N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1 224859214 RCBZXCBJCLRPKU-UHFFFAOYSA-N 492.519 5.290 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)c1 224900852 DIEGSWVLZAGCGS-UHFFFAOYSA-N 472.850 6.942 0 40 JKAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl)c1ccc(OC)c(C)c1 225005859 HZCXUIBMWOAXHK-HSZRJFAPSA-N 487.021 5.647 0 40 JKAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225052989 CPCYAIZHDDNTKH-IZZNHLLZSA-N 497.624 5.045 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225300720 DQOYSGCKAOIRBU-HSZRJFAPSA-N 493.475 6.003 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(F)cc1 225320011 SPAOYUFLCXVIMR-RUZDIDTESA-N 486.653 5.324 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 225329739 APIHJMDZFUSRJA-DEOSSOPVSA-N 477.476 6.383 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCSCc3ccco3)c2)cc1 225348558 WUAOJVYRBUKSSO-UHFFFAOYSA-N 452.645 6.028 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 225370793 UACGXDQVYQNQOF-SANMLTNESA-N 493.047 5.584 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 225645216 JFCRDGUGZGICAQ-AOMKIAJQSA-N 483.024 5.574 0 40 JKAB CCOc1cc(CNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)ccc1OC 225771188 QBBZUUYVQXQYGS-UHFFFAOYSA-N 476.642 6.109 0 40 JKAB CC(C)[C@H](C)/C=C\[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 256411148 DGRKFKQXESLUJC-RNTODCJNSA-N 496.732 7.747 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(-c3ccccc3)c2OCC(=O)O)C1 257235636 GYSKTSPIMSRNMP-OARDWFSCSA-N 477.532 5.444 0 40 JKAB CN(CCCc1nc(N2CCC[C@H]2c2ccc(Br)cc2)ncc1C(=O)O)c1ccccc1 257256697 KMMKJZLQLYXYDF-QHCPKHFHSA-N 495.421 5.348 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1[C@H]2CC[C@H]1CC(Cc1ccc3cnccc3c1)C2 257268426 MLQPQDWDGMUVPD-DQEYMECFSA-N 450.542 5.443 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3CCC4(CC3)CC(=O)NC[C@H]4c3ccc(F)cc3)CCCC2)c1 257271591 MYYKKBWZGNPTRU-VWLOTQADSA-N 462.609 5.167 0 40 JKAB O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2cccc(F)c2)C1)N1CCCCC1 257339120 ZAHCRRICDCKNAV-AREMUKBSSA-N 472.988 5.183 0 40 JKAB COc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1NC(=O)c1ccc(Cl)cc1Cl 408555136 DTDRCFCYOGMLNA-UHFFFAOYSA-N 499.803 5.386 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NC1CCCCCCC1 408609614 PIYJXIURTFJLNG-UHFFFAOYSA-N 469.434 5.418 0 40 JKAB CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)c2ccccc12 408632236 PDYWASMEZBTCIW-MTJSOVHGSA-N 481.961 5.903 0 40 JKAB Cc1cc(NC(=O)COC(=O)CN(Cc2ccccc2)Cc2ccccc2)c(C)cc1Br 408672410 WKGNVHAPHBJLTO-UHFFFAOYSA-N 495.417 5.250 0 40 JKAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)cc1 408681217 HJGKLMABYOBNFQ-JOCHJYFZSA-N 467.801 6.743 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1 408693983 GLSUONUFPMSPSY-UHFFFAOYSA-N 498.178 5.712 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(F)c3)nc2-c2ccc(Br)cc2)cc1Cl 408696883 FQWRCKQCTIFYHP-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1)c1ccc(Cl)cc1 408697118 HOHRWSLKCCDBQY-UHFFFAOYSA-N 486.742 5.934 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(Br)cc2)c(C)c1 408699782 WFNGIHNIIQYXKG-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 408776162 URDKFTAEODHOHW-GDLZYMKVSA-N 480.589 6.505 0 40 JKAB O=C(Cc1ccccc1)Oc1ccccc1/C=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O 408842921 KMMMZMVKNYDQDP-DEDYPNTBSA-N 452.293 5.486 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 408933554 ATMFELLVWSGLKY-UHFFFAOYSA-N 483.804 5.476 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 408972752 WJJAGZGPJKNPAF-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CSc1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 409027711 DMROTNVCZSUGHV-UHFFFAOYSA-N 481.426 5.549 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(OC)c2)C1=O 409070159 DRSDTHHVWZLQFC-BRABVMKYSA-N 477.538 5.025 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3cccc(Cl)c3C)n(-c3ccc(C)cc3)c(=O)c2c1C 409117593 OCFFLWLHAUCNEY-UHFFFAOYSA-N 498.073 6.319 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C2=O)cc1C 409156815 MBDXMJQNIVBZRS-NDENLUEZSA-N 499.013 6.376 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)C2=O)c1 409157128 VMFBYUGXMNHEQQ-YBFXNURJSA-N 487.364 6.237 0 40 JKAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccccc3)cc2)cc1 409180033 VMZMTAGDTXHRMR-NDEPHWFRSA-N 484.573 5.750 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409239585 HMAJCFGWNHEUJT-FYJGNVAPSA-N 492.915 5.113 0 40 JKAB C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)c(Br)c1 409337498 VRYWAZLLROVYOX-KUHUBIRLSA-N 497.817 5.540 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OC(F)F 409357468 JHAWAVWPOIOEEN-NVMNQCDNSA-N 496.919 5.324 0 40 JKAB CCCCc1ccc(S(=O)(=O)NC(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)cc2)O3)cc1 585267102 HSRIQMSSWYFJJM-HHHXNRCGSA-N 498.044 5.738 0 40 JKAB CCOC(=O)C[C@@H](NC(=O)CSc1ncc(-c2ccccc2)n1-c1ccccc1)c1ccc(C)cc1 585655863 PRBJCTIPLDVSTI-RUZDIDTESA-N 499.636 5.751 0 40 JKAB CC(C)c1cccc(N[C@H]2CC[C@@H](C(=O)N(CC(=O)O)Cc3ccc(F)cc3Cl)CC[C@@H]2O)c1 2037854350 ZIFASFYELPVATA-CQLNOVPUSA-N 491.003 5.048 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1C[C@@H]1CCCO1 650867 VJHVGKSZGNQJCC-QFIPXVFZSA-N 497.640 5.064 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)Nc3ccc(OC)cc3)cc2c1 884026 KNEMFNVEUMCYBS-UHFFFAOYSA-N 487.625 5.507 0 40 JKAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc(-n2cccc2)c(Cl)c1 901391 IRAHYADIMLFMII-UHFFFAOYSA-N 494.951 6.399 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 1354014 GXMSBPGDSMGPOR-NDEPHWFRSA-N 484.621 5.386 0 40 JKAB Nc1c(C(=O)Nc2ccc3c(c2)OCO3)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 1438928 IINVHONATLSVOD-UHFFFAOYSA-N 463.462 5.607 0 40 JKAB Cc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4Br)coc3c2)cc1 1780013 HLMBTWBSKQOEBZ-UHFFFAOYSA-N 451.272 5.875 0 40 JKAB CCc1ccc(NC2=C(Sc3ccc(Cl)cc3)C(=O)N(c3ccccc3OC)C2=O)cc1 1809091 HZBBPTROHQFEAE-UHFFFAOYSA-N 464.974 5.900 0 40 JKAB CCn1c(SCc2cccc(Br)c2)nc2sc3c(c2c1=O)CCc1ccccc1-3 1814368 ICSXGLDXOKESFL-UHFFFAOYSA-N 483.456 6.298 0 40 JKAB O=c1/c(=C/c2ccc(Br)cc2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 2208132 HTEJVRAZVXMIJV-HKWRFOASSA-N 459.368 5.400 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CCCCC2 2215956 OUBICBOPAZZGQC-UHFFFAOYSA-N 483.615 5.284 0 40 JKAB Cc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)cc1 2216984 ZGVAMVKYTRDTJV-OAQYLSRUSA-N 462.640 6.145 0 40 JKAB Cc1ccc(-n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1Cl 2414454 AFERYCOGFYDXMG-UHFFFAOYSA-N 459.981 5.738 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)n(Cc3ccco3)c(=O)c2c1C 2427811 TVWDESLGJHVQSD-UHFFFAOYSA-N 467.616 5.570 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccccc1OC 2619318 ZQRXARDXZIYHKF-UHFFFAOYSA-N 460.555 5.288 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c1 2652154 QXWFQUWUEABDMS-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB COc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2cc(Br)ccc2O3)cc1 2715910 XMWHMDQMLMMKSK-UHFFFAOYSA-N 491.410 6.904 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(OCC)cc2)SCC3)cc1 2719899 XSLVNWPQIPLYCN-UHFFFAOYSA-N 495.670 5.353 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)Nc1ccccc1C(F)(F)F 2908953 AZRYIAVZJGERIE-UHFFFAOYSA-N 493.507 5.395 0 40 JKAB COc1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(F)cc3)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(C)cc1C 2962925 WASYRBPGYQTQPF-XFAFFCHDSA-N 491.588 5.250 0 40 JKAB CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F 3103397 UVYWGPCJWDDLBQ-QGZVFWFLSA-N 468.781 5.022 0 40 JKAB O=C1S/C(=C\c2cccc(Br)c2)C(=O)N1CNc1ccccc1Br 3127216 KEXBVOKKDVXKFU-DHDCSXOGSA-N 468.170 5.318 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(COC(=O)c3ccc(Cl)cc3)c(-c3ccccc3)nn2C)cc1 3135100 LMSPXAYQWOLEEI-UHFFFAOYSA-N 480.973 5.239 0 40 JKAB CCOC(=O)c1ccc(NP(=O)(Oc2cccc(C)c2C)Oc2cccc(C)c2C)cc1 3154831 FGSCLFLAUTVMSQ-UHFFFAOYSA-N 453.475 6.775 0 40 JKAB O=C(NC(=S)Nc1nc(-c2cc3ccccc3o2)cs1)c1cc(Cl)sc1Cl 3206297 VIRKGVOSMCIPRQ-UHFFFAOYSA-N 454.385 6.051 0 40 JKAB O=C(CCN1c2ccccc2Sc2ccccc21)OCc1cc(Cl)ccc1OC(F)F 3235411 IYTVBQMYVJELFH-UHFFFAOYSA-N 461.917 6.678 0 40 JKAB CC(C)(C)c1ccc(C(=O)O[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1 3276751 WYYKDGMCDHLQPT-JOCHJYFZSA-N 489.921 7.193 0 40 JKAB O=C(NC(=S)Nc1ccccc1Sc1ccc(Cl)cc1)c1ccccc1Br 3281185 IHCNSNGFYJEXFL-UHFFFAOYSA-N 477.836 6.381 0 40 JKAB O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1cc(C(F)(F)F)ccc1Cl 3318690 XAQMYFJMKAPBHA-UHFFFAOYSA-N 466.239 6.162 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnnn1-c1cc(C)ccc1C)c1ccccc1 3322226 OIYWCZFCDRRTIE-QHCPKHFHSA-N 459.575 5.068 0 40 JKAB CC(=O)O[C@@H]1CC[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@H]1C 5014951 NXKDUDYUASKXAY-IDIHDEBQSA-N 470.782 8.820 0 40 JKAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2OC)c1 6297351 BEBZJCIFMHSJMN-UHFFFAOYSA-N 479.583 5.116 0 40 JKAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCCc4ccccc43)c(=O)[nH]c2c1C 6441853 QJIPZHRSLVCGKN-SANMLTNESA-N 468.605 5.179 0 40 JKAB CCN(CC)c1ccc2cc(C(=O)Nc3nc4ccccc4s3)/c(=N/c3cccc(C)c3)oc2c1 6512244 GJNCXBHCNZXPPQ-OHYPFYFLSA-N 482.609 6.682 0 40 JKAB COc1ccc(OC)c(-c2csc(N(CCCN(C)C)C(=O)c3ccccc3Cl)n2)c1 6878631 KDDLKYZVIPXTNU-UHFFFAOYSA-N 459.999 5.079 0 40 JKAB Cc1ccccc1OCC(=O)Nc1ccc2nc(SCC(=O)N(C)c3ccccc3)sc2c1 8673785 BLTFFJZVEPGDOP-UHFFFAOYSA-N 477.611 5.377 0 40 JKAB NC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(C(F)(F)F)c2)c2c(c3ccccc3oc2=O)O1 8747774 SSXSIVKRDZLSGR-FQEVSTJZSA-N 493.437 5.250 0 40 JKAB O=C(c1ccc(Cl)c(Cl)c1)n1ccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1 8782110 CLHMLEDBPOBTAD-UHFFFAOYSA-N 475.734 6.917 0 40 JKAB O=C(Nc1cccc(Nc2ncc(C(F)(F)F)cc2Cl)n1)c1ccc(Cl)c(Cl)c1 8782243 WAXJOZAGPWMINQ-UHFFFAOYSA-N 461.658 6.452 0 40 JKAB CSc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810139 ZQQRNFDETCFSFI-UHFFFAOYSA-N 450.944 5.254 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 8901599 BGQZYQVMHITKPB-UHFFFAOYSA-N 492.019 5.734 0 40 JKAB CCOC(=O)[C@]1(C)CC(=O)[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 8918140 MNTBINLIQTYDBQ-HRWZVNMQSA-N 496.732 6.811 0 40 JKAB biogenic COc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3ccccc3Cl)ccc2c1=O 8990968 LMNIUWFHUFWEAN-UHFFFAOYSA-N 465.889 5.573 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1[C@H](C)c1ccccc1 9056895 BYWIJQKKKCGQEA-MRXNPFEDSA-N 461.543 5.468 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4ccc(C)s4)cc3)s2)cc1 9062310 FVPDIPZGDCQMMF-UHFFFAOYSA-N 450.545 5.088 0 40 JKAB CCOc1ccccc1NC(=O)c1cn(Cc2cccc(F)c2)nc1OCc1cccc(F)c1 9101814 RMJVCKQWQJFHDH-UHFFFAOYSA-N 463.484 5.440 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1cccnc1 9221140 MKNZTSXSLDTEQG-WMZHIEFXSA-N 469.614 5.312 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)cc1 9238058 UFSFTIVHBXLXQB-RTWAWAEBSA-N 461.978 5.305 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2Cl)cc1 9238145 ZSDAXYLQPAGZOW-LEWJYISDSA-N 461.978 5.305 0 40 JKAB Cc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1C 9238386 WULLZOKHCBLAIF-FCHUYYIVSA-N 459.550 5.099 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(Cl)c(C)cc4O)c3[C@@H]2c2ccc(C)cc2)cc1 9243145 KXRSMZXVFNKHSX-MHZLTWQESA-N 487.987 5.849 0 40 JKAB O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1Br 9257652 BHIYRILXNWZGOP-UHFFFAOYSA-N 493.357 5.995 0 40 JKAB CCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n2)cc1 9354723 JPKWWENIAHNTDU-UHFFFAOYSA-N 477.611 5.450 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)Cc3c(C)c4cc5c(C(C)(C)C)coc5cc4oc3=O)c2c1 9409549 OEGHTMRSEQGYPZ-UHFFFAOYSA-N 486.568 5.536 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(OCc3ccccc3)cc2O)cc1OC 9409930 DYOVIPFWWWRAQZ-UHFFFAOYSA-N 470.447 6.064 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 9441484 DEPDLNKBZMMKBA-FQEVSTJZSA-N 459.399 5.371 0 40 JKAB CCOC(=O)c1c(C(=O)CSCc2ccc(OC(F)F)c(OC)c2)c(C)n(CC)c1C 9449186 MDZGTLUMRMBHRB-UHFFFAOYSA-N 455.523 5.028 0 40 JKAB CC1CCN(C(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1 9720590 CPOCCRIBJKOCSH-UHFFFAOYSA-N 489.852 5.096 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(oc3ccccc32)c1=O 9751215 DHHWWCVROQKCLX-UHFFFAOYSA-N 455.967 5.573 0 40 JKAB CCOC(=O)c1ccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 9782624 IEPCQKDUDGZOSM-UHFFFAOYSA-N 496.976 5.313 0 40 JKAB O=C(Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1)c1ccccc1Cl 9858783 GAWVQQWODYOECL-UHFFFAOYSA-N 495.004 5.683 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2cc(C)cc(C)c2)cc1 10111845 PQTYTMQMDPZSCD-QHCPKHFHSA-N 492.685 5.982 0 40 JKAB CC(=O)N[C@@H](CC(=O)Nc1nc(-c2ccc(Br)cc2)c(C)s1)c1cccs1 11237265 RNOKJYCPOBMHME-HNNXBMFYSA-N 464.410 5.149 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccccc2C)c2cccc(C(F)(F)F)c2)cc1OC 11689700 IYYWZBUXBKUBDM-UHFFFAOYSA-N 465.493 5.427 0 40 JKAB Cc1ccccc1COc1ccc2c(C)c(CCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(=O)oc2c1 11867156 IWVZTIPMCCRSSO-DJUQAAIZSA-N 489.612 5.075 0 40 JKAB biogenic COc1ccc([C@H]2c3ccc4c(OC)cccc4c3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1 12420661 QBXLDSMQUACBTD-DEOSSOPVSA-N 487.519 5.643 0 40 JKAB Cc1nc(C)c(C(=O)N(c2cccc(C)c2C)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)s1 12485135 HLIJZVQUVQNSCK-RUZDIDTESA-N 475.658 6.214 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1C[C@@H]2CCC[C@H](C1)N2Cc1ccccc1 12494430 WGBAOHIEBXQJGQ-YQQQUEKLSA-N 451.920 6.066 0 40 JKAB CCc1noc([C@@H](C)Sc2nnc(COc3ccc(OC)cc3)n2-c2ccc(C)c(Cl)c2)n1 12521506 CCWDESAUBCGOHR-OAHLLOKOSA-N 485.997 5.615 0 40 JKAB CC(C)(C)c1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1 12529436 VCDOVZCAJXKSHU-LICLKQGHSA-N 459.387 6.616 0 40 JKAB COc1cc2nc(SCc3cn4cccc(C)c4n3)n(CCC3=CCCCC3)c(=O)c2cc1OC 12535436 VISMDKOYTFVMLJ-UHFFFAOYSA-N 490.629 5.553 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)c3ccccc3n2)o1 12601313 MRYULKJTWNZKQO-UHFFFAOYSA-N 480.490 5.570 0 40 JKAB Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCCC4)Cc4ccccc4)sc3nc2c1 12635899 VRPQIAHUSPVBBM-UHFFFAOYSA-N 471.626 5.849 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccccc2Cl)c1 12660427 RGKNKNKXBYLHBM-KDURUIRLSA-N 469.054 6.086 0 40 JKAB Cc1sc(Nc2ccc(OCc3ccccc3)cc2)nc1-c1ccc(NS(C)(=O)=O)cc1 12700072 YTUIKCFKQWZSJJ-UHFFFAOYSA-N 465.600 5.813 0 40 JKAB Cc1cc(C)nc(Sc2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc2)n1 12766833 REYAOYPHHVYBGN-UHFFFAOYSA-N 450.951 6.114 0 40 JKAB O=C([C@H]1CCCC[C@H]1c1nc2ccccc2s1)N1CCN(Cc2csc(-c3ccco3)n2)CC1 12801662 HSXGEDZGQDMSSB-UXHICEINSA-N 492.670 5.631 0 40 JKAB COCCCn1c(SCc2c(C(=O)O)sc3cccc(F)c23)nnc1-c1ccccc1Cl 12852159 BJBIRCJRAAFXEA-UHFFFAOYSA-N 491.997 5.979 0 40 JKAB O=C(Oc1ccc(-c2nccc(-c3ccccn3)n2)cc1)c1ccc(I)cc1 12961570 GUMKEPMFTBCPOD-UHFFFAOYSA-N 479.277 5.029 0 40 JKAB CCOc1ccc2nc(N(Cc3ccccc3)C(=O)/C=C/c3cccc(C(F)(F)F)c3)sc2c1 13129303 OOZYLVHMYVRATE-SDNWHVSQSA-N 482.527 6.960 0 40 JKAB Cc1ccc(OCc2n[nH]c(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n2)cc1 13129571 VNHDZQGCZWMMIV-UHFFFAOYSA-N 456.877 5.095 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C 13137913 QKQPMFNHNDGCHO-NLDJYOPPSA-N 471.573 5.085 0 40 JKAB Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)[C@H](c2nnnn2C2CCCC2)C(C)C)cc1 13498564 IIPAUXUWFXYWRS-MHZLTWQESA-N 484.648 5.646 0 40 JKAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccccc2C)cc1 13501814 RRHKSOFMKOAXGG-DEOSSOPVSA-N 492.645 5.168 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)N(C)Cc4ccccc4)cc3c2)S(C)(=O)=O)cc1 13584248 MVOKOPZADXACII-UHFFFAOYSA-N 478.639 5.448 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13680405 QRHADFGHXDBMBW-CYBMUJFWSA-N 496.243 5.481 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[P@@](=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(N(C)C)cc1 13775221 UBPSAZCRGIFMOO-KEZOUXBQSA-N 482.527 7.179 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 14135480 IFLZKHQTTJSDEQ-UHFFFAOYSA-N 485.049 5.821 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2cccc(Cl)c2Cl)cc1 14153495 PKKOHIDGJVELMC-UHFFFAOYSA-N 491.440 6.259 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1 14275288 HHLVXOMCHXZVIQ-UHFFFAOYSA-N 480.977 5.705 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCCOc4ccccc4C)sc3c2)cc1OC 15832847 YMKVCVQSESYFQE-UHFFFAOYSA-N 480.611 6.045 0 40 JKAB CC[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(O)c(I)c2)N3)C1 15945431 ZCQGMCKXXKAHDF-XXFAHNHDSA-N 454.333 5.002 0 40 JKAB COc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1Br 16226722 MRIZBIBIBMKVFN-UHFFFAOYSA-N 471.376 5.164 0 40 JKAB CCOc1cc(CNc2cc(Cl)cc(Cl)c2)cc(Cl)c1OCC(=O)NC(C)(C)C 16688344 ODNHWADGYHNXIK-UHFFFAOYSA-N 459.801 5.951 0 40 JKAB COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1 16789622 YFHKCTUIJPSQME-UHFFFAOYSA-N 455.992 5.557 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)N(C(C)C)C(C)C)nc3ccccc3c2=O)cc1Cl 16799313 JNMXEHJSWVTLAA-MRXNPFEDSA-N 474.026 5.174 0 40 JKAB Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccc(C(C)C)cc3)CC2)c1 16845583 RSFNGZFJKLFNII-UHFFFAOYSA-N 497.686 5.252 0 40 JKAB CCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3cc(C)cc(C)c3)n2)cc1 16846490 GHNNOFMSFRLUMQ-UHFFFAOYSA-N 469.588 5.306 0 40 JKAB Cc1cc(NC(=O)CSc2nccn3nc(-c4ccc(Cl)cc4)cc23)ccc1Br 17011061 RWJJJVAWBDLFFF-UHFFFAOYSA-N 487.810 5.851 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)cccc2c1=O 18236210 DUNJBDPQNGSDKW-QHCPKHFHSA-N 467.500 5.160 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 20047244 QIRPLOZNIYSHLY-QHCPKHFHSA-N 456.539 5.039 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 20109128 WDPLKFPGMABUQX-HXUWFJFHSA-N 477.413 5.456 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1-c1ccc(CO)o1 20150922 XULMTLXEAJVRTL-IZZDOVSWSA-N 484.335 6.666 0 40 JKAB CCCN1CCc2c(sc3ncn4nc(CSc5nc6ccccc6s5)nc4c23)C1 20358337 JKFIANCNCYWSAT-UHFFFAOYSA-N 452.634 5.009 0 40 JKAB Cc1ccc(N(CCCC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1C 20452654 SEGSTKLLLOJNGY-HHHXNRCGSA-N 464.631 5.064 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccccc1 20460060 KCPNGBJVTNBVTI-XMMPIXPASA-N 468.644 5.505 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 20462466 MCXRWGDUDUJXOW-LRSLUSHPSA-N 494.494 5.165 0 40 JKAB CC(C)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 20462734 XUMNQMQSDGNXIJ-UHFFFAOYSA-N 497.488 5.018 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 20486499 JZNJLSUXNUSRLD-QHCPKHFHSA-N 499.032 5.128 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccccc4I)cc3n2)cc1 20610469 KNONWRSWTNVGLT-UHFFFAOYSA-N 482.325 5.401 0 40 JKAB N[C@H](CC(=O)O)[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc2ccccc12 21301810 PTGDPMFUHMBYGC-IAPPQJPRSA-N 451.522 5.081 0 40 JKAB Cc1ccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)oc2c1C 21782703 JACZIBNTVOISQY-UHFFFAOYSA-N 486.593 5.185 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 22274190 SUWPZKPXDVBCSH-UHFFFAOYSA-N 492.984 5.966 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2cccc(C)c2)cc1 22275279 HONDDMUXKYGFNY-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccc(C)c(Cl)c2)cc1 22277995 PCQDRIUQICLVKQ-UHFFFAOYSA-N 479.001 5.944 0 40 JKAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)/C=C/c1ccccc1OCc1csc(C)n1 22280418 GOSGMTYPHWRGEK-ACCUITESSA-N 452.576 5.110 0 40 JKAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C(C)C)cc2)c1 22532821 NXRGCACAHHBCTC-GOSISDBHSA-N 498.601 5.034 0 40 JKAB COc1cc2sc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)nc2cc1Cl 22566430 MQASKOQLSYGVNK-SOFGYWHQSA-N 459.354 6.832 0 40 JKAB O=C(COc1ccccc1Cl)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 22707886 KPLGQLRTKFFDJM-UHFFFAOYSA-N 471.932 5.241 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)cc4C)cc3n2)cc1 22714170 IUPOQNGKUXYFHG-UHFFFAOYSA-N 477.996 5.554 0 40 JKAB Cc1nn(C)c(C)c1Cc1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 22716479 HMDNYLAHEMEHRA-UHFFFAOYSA-N 479.749 5.138 0 40 JKAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)N(C)Cc3cccc(Cl)c3)C2)c2ccccc12 23537079 CCVNFZMEGGUUEB-LJQANCHMSA-N 450.966 5.013 0 40 JKAB CSc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1C(=O)N1CCCCCC1 26119866 SUCGMUNPRWFWPM-UHFFFAOYSA-N 499.123 5.149 0 40 JKAB Cc1cccc(C)c1-n1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccncc1 27753342 VDKJGQGMCHXLLM-UHFFFAOYSA-N 484.412 5.984 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1)c1ccc(C)cc1 30847765 JFNPTEZRSVKXFD-XMMPIXPASA-N 487.021 5.120 0 40 JKAB O=C(O)c1sc2c(c1-c1ccccc1)N=C(O)C[C@]21C(=O)Nc2ccc(Br)cc21 32069798 NMQPUMMZPYRIDF-OAQYLSRUSA-N 469.316 5.106 0 40 JKAB COc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccco3)s2)cc(OC)c1OC 32624659 ZJCLBILOQSGFEO-UHFFFAOYSA-N 493.541 5.242 0 40 JKAB O=C(Cn1c(=O)nc(-c2ccccc2)c2ccccc21)Nc1ccc(Cl)cc1C(F)(F)F 33048870 GEJBXVVDMNJLPV-UHFFFAOYSA-N 457.839 5.374 0 40 JKAB COc1cc(C(=O)Nc2cccc(Cl)c2C)cc(Br)c1OCc1ccc(C)cc1 33759726 OWBIYWUPPOJBKW-UHFFFAOYSA-N 474.782 6.559 0 40 JKAB COc1c(I)cc(C(=O)Nc2ccccc2F)cc1OCc1ccccc1 34805057 FRNYTWUPDIHXNT-UHFFFAOYSA-N 477.273 5.270 0 40 JKAB COc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4cccc(C)c4)c3n2)cc1OC 36617212 UYWQDEGGWRCOFZ-UHFFFAOYSA-N 455.486 5.374 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc2nsnc2c1 57312854 LWAKTUVQSRLBAT-UHFFFAOYSA-N 465.947 5.280 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640786 XPUXHQXMVGDLQS-VWLOTQADSA-N 472.637 5.430 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccccc4)cc23)cc1OC 57721067 VWFUCTQNIRMCTE-UHFFFAOYSA-N 452.514 5.010 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(-c2ccccc2)cc1 58377689 GVYILZFHUWRPJL-UHFFFAOYSA-N 462.958 6.060 0 40 JKAB Cc1noc(CSc2ccccc2C(=O)NCc2ccc(CN3C[C@@H](C)C[C@H](C)C3)cc2)n1 59057854 LZDVQSGVOZIZBP-OALUTQOASA-N 464.635 5.078 0 40 JKAB Fc1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 72332603 QBSZWYRITOAXKI-UNMCSNQZSA-N 457.730 6.484 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@@H](c2nc(Nc3ccc(C(F)(F)F)cc3)cc(-c3ccncc3)n2)C1 72341346 AXCLUHBVJQVKAO-GOSISDBHSA-N 499.537 6.416 0 40 JKAB COC(=O)c1ccc(OCc2ccccc2)c([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 95080558 YRJYQILAWNHFTB-MHZLTWQESA-N 459.630 6.693 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C2CC2)cc1 100427198 IWWCADKXPNGOOU-YUDQIZAISA-N 478.592 6.964 0 40 JKAB Cc1cc(OC(=O)[C@H]2CC[C@H](CNC(=O)OCc3ccccc3)CC2)c2c(C)cc(=O)oc2c1 100762743 YMUKQWICFQJKPK-TYKWCNGQSA-N 463.530 5.048 0 40 JKAB CC1=C(C)[C@]2(C)[C@@H]3[C@@H]4[C@@H](C=C[C@@H]3[C@]1(C)C21OCCO1)[C@@H]1[C@@H]4[C@]2(C)C(C)=C(C)[C@]1(C)C21OCCO1 104129600 BATGPNRYMPOQHG-ZNSJPYMDSA-N 464.646 5.506 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)C2=O)cc1 106703736 RWEBSUQXYKDKSD-PKAZHMFMSA-N 465.574 6.964 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(CCOc2ccccc2)c2ccccc12 111672510 PBTBARNYWNYUBU-BWAHOGKJSA-N 453.567 5.325 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1 214055889 UTDGHPSPKZQRKA-WYMPLXKRSA-N 493.415 7.233 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)c2ccccc2)cc1 216440944 LZUGAOCRWDQLRV-MUUNZHRXSA-N 484.621 5.932 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 222772869 WQKLGNUREWOQAS-RUZDIDTESA-N 499.438 5.375 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 222895154 PJYUYEZRLRJJJY-QHCPKHFHSA-N 477.070 5.553 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(Cl)cccc1Cl 223224424 KFMFNYUOBLTTPH-VWLOTQADSA-N 483.439 5.621 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 223244090 LPKKXXBKUMKTDM-UHFFFAOYSA-N 464.631 5.865 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 223297859 IUZOTHOLGALMES-CUBQBAPOSA-N 488.697 5.865 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(C)cc1 223318962 QJKYPPVRYCJFPW-AREMUKBSSA-N 495.088 5.658 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccco1 223335327 UTEDPFKRKIQTSW-YADHBBJMSA-N 457.584 5.248 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 223359532 YUZRJPQARLJEAW-RUZDIDTESA-N 499.051 5.489 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 223393720 OZWBPRZSMCIGJJ-QFIPXVFZSA-N 461.071 5.685 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 223417219 LPOZZBDVHYQCNS-IZZNHLLZSA-N 487.650 6.316 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 223434896 WKSBFGHGPMKUQG-IZZNHLLZSA-N 489.044 6.015 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccncc1 223510878 YUWNNNDPAJJQLI-SXOMAYOGSA-N 461.594 5.593 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1 223831368 KVUYGDIQJLORFY-LJQANCHMSA-N 459.055 5.358 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1c(Cl)cccc1Cl 224031215 RRSZFFDRGTYYGD-JOCHJYFZSA-N 465.421 5.268 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1ccc(C(C)(C)C)cc1 224525943 TVLGTHZNTLVCPM-UHFFFAOYSA-N 461.558 5.621 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(Cl)cc1 224553492 SADXKIZOVXKIKJ-VWLOTQADSA-N 487.040 5.374 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224586357 DVYJBTBZSFEFEX-SANMLTNESA-N 499.655 5.468 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1C1CC1 224630089 VLJYBJRFMYJSPH-VSGBNLITSA-N 480.637 6.804 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCc1cccc2ccccc12 224638704 PUJHTGKMKUSNKD-NDEPHWFRSA-N 456.630 5.681 0 40 JKAB CC(C)(Cc1ccccc1)NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 224642457 RCXGGJOVLZKMFW-UHFFFAOYSA-N 491.440 5.326 0 40 JKAB COc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224791277 XZVRLAMUQDNQBF-UHFFFAOYSA-N 497.375 5.214 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225019980 KHICOMAPZPEYTN-VWLOTQADSA-N 483.612 5.056 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)COc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c1 225028207 QXBGAHSSDXWUKH-QHCPKHFHSA-N 494.657 5.084 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 225036846 XNBHYBDSWATDHC-RUZDIDTESA-N 452.664 5.734 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225268760 CUKLDBYUBNFGES-IRXDYDNUSA-N 499.866 6.138 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225269983 MAJZAQBGWHICJE-PMERELPUSA-N 482.668 5.935 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 225281692 RDBKYJKVJFQGKP-MUUNZHRXSA-N 456.630 5.402 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 225284070 NMDNADBQGFPMLI-SJORKVTESA-N 467.462 5.726 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)cc1 225293753 KLXWLVSCVVBXGY-UHFFFAOYSA-N 461.949 6.255 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 225313895 MRZLBDIELDHSJT-IRXDYDNUSA-N 467.462 5.726 0 40 JKAB S=C(NCCSCc1ccc(Cl)c(Cl)c1)Nc1cccc(Br)c1 225344178 MAJAWYAETLADJT-UHFFFAOYSA-N 450.254 5.976 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1 225375724 RHOHHUZKNGYFML-FQLXRVMXSA-N 494.664 6.679 0 40 JKAB C[C@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCOCC3)cc2)C1 225582173 GFOBQOJDSVBRFY-IBGZPJMESA-N 491.459 5.791 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)c1 225657017 XTMAFSVWOXNEON-RRPNLBNLSA-N 487.673 5.698 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 225721053 KLNABXJVWBGERA-VGSWGCGISA-N 465.421 5.403 0 40 JKAB COc1ccc(SCCCNC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1 225803019 VIEMHZYLGKCQQA-UHFFFAOYSA-N 454.686 6.456 0 40 JKAB CCN(c1ccc2sc(C(=O)N(C)c3ccc(F)cc3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 225856389 GQDJTUQADMGRMV-UHFFFAOYSA-N 498.601 5.541 0 40 JKAB C[C@H](NC(=O)[C@@H](C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2)C12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H]2CC[C@H]1C2 239403216 RQIKJHBGAARHAO-KMBOLGKBSA-N 480.737 5.701 0 40 JKAB Cc1cccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(Cl)cc4)c(=O)n3n2)c1 254871199 RKIYDHJQQIBDSG-UHFFFAOYSA-N 495.995 5.180 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3ccc4[nH]ccc4c3)C2)ccc1Cl 257205664 BABKDYKQIOWSBK-MUUNZHRXSA-N 496.051 5.040 0 40 JKAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCCN3CCC(C)CC3)CCOCC2)c1 257285934 PJLXQLUGYBUSRG-UHFFFAOYSA-N 482.640 5.079 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2ccc(-c3scnc3C)nc2)o1 257287720 PRFZCVIJAALAGR-QFIPXVFZSA-N 474.586 5.468 0 40 JKAB CC(=O)N[C@]12CCO[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]1C[C@H]1C[C@H]2[C@@H](C)NC1(C)C 257314631 UXTIUNYPSFCBRE-DEMBXDTESA-N 450.598 5.242 0 40 JKAB COc1cccc([C@@H]2c3ccccc3CCN2c2ncc(C(=O)O)c(CCc3ccc(F)cc3)n2)c1 257320779 VYPCIQVVRNKWNT-HHHXNRCGSA-N 483.543 5.260 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)c(Br)c1 260922734 RJGLEEDIQPMFET-ZGNKEGEESA-N 498.446 5.564 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CC[C@@H]2NC2(C)C)[C@]1(C)CC3 263597180 GLNZMDUERMXBBH-VTUDVNRUSA-N 483.781 7.834 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 408544133 HLGXHZHDDOACTJ-UHFFFAOYSA-N 458.967 5.327 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1NC(=O)c1ccccc1 408559744 YJRLYRQRNBEELF-UHFFFAOYSA-N 465.358 5.445 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1nc(-c2ccc(Br)cc2)cs1 408573713 NNLZTQNZSPPVDI-ACCUITESSA-N 451.345 6.485 0 40 JKAB COc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 408579452 NOMYIYUKYOGZEH-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C2CCCCC2)cc1 408620744 LKNBKNSBSOASCV-UHFFFAOYSA-N 465.015 5.009 0 40 JKAB O=C(Nc1ccc(Br)cc1Cl)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408642112 NUFYVENPPXCBDV-SECBINFHSA-N 462.558 5.401 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccc(C)c(C)c5)cc4)cc3)C(=O)[C@H]2C1 408676897 DMIHVEHYPCWJMB-SXOMAYOGSA-N 480.564 6.194 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2cccc(C)c2C)n1 408696537 AMGUUQRZZHBSFZ-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(Cl)cc2)cc1 408697239 GKQQQXUZURMSLD-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 408722706 DVOISAFURZYUNI-PJYWLYPCSA-N 458.355 5.194 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)cc3s2)cc1C 408749402 GOYTXEZIULPSID-MOPGFXCFSA-N 497.642 5.473 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1F 408820534 WVVBUUSPEHZNLR-YVLHZVERSA-N 466.328 5.232 0 40 JKAB CC[C@H](C)Oc1cc(Br)c(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OC 408900988 BGIYTBFPTWKKOT-MDBUFAAASA-N 462.365 5.876 0 40 JKAB CC(C)c1cc(I)ccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 408913397 QLIYMQQFOSZICB-NSHDSACASA-N 478.157 6.127 0 40 JKAB Cc1c(Br)ccc(NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)c1C 408980875 TZJPBQMQWMOCHJ-QFIPXVFZSA-N 451.364 5.566 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 409003610 IFGABTGDHKHGSS-UHFFFAOYSA-N 455.407 5.264 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)c1 409105430 JHGYRTJKNWOBLR-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Cc1ccc(Cl)cc1NCc1cc(Br)ccc1OCc1cccc(Cl)c1 409114626 KOZQHZRHOBWRGD-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCOc1cc(Br)c(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OCC 409129600 UTONGXCWJDRYRO-YBFXNURJSA-N 468.413 5.863 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(Cc3ccc(Cl)cc3)c12 409130069 VWPULVQFHWIWBA-UUYOSTAYSA-N 453.007 6.598 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1OC 409136934 ZCQAEOFRLDQXBM-XMHGGMMESA-N 476.392 5.526 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C)cc1 409161272 MBAPCBFMXBRQQP-RUZDIDTESA-N 479.573 5.919 0 40 JKAB CCN1C(=O)S[C@@H](Cc2cc(OC)c(OCc3ccccc3Cl)cc2Br)C1=O 409162696 YNGKBAQSRJRAIV-SFHVURJKSA-N 484.799 5.317 0 40 JKAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(SC)c2)C1=O 409168376 LYKNCHMSIWNOSF-SLDJAQPHSA-N 456.589 5.261 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCC(=O)Nc1ccccc1 409257414 OLNOFCNBFHHROB-UHFFFAOYSA-N 485.378 5.486 0 40 JKAB O=C(Nc1nc([C@@H]2CCCN2Cc2ccc(Cl)cn2)cs1)c1ccc(C(F)(F)F)cc1 585268792 QGOQWUQUTZLGTF-SFHVURJKSA-N 466.916 5.800 0 40 JKAB Cc1cc(C(=O)COc2cccc([C@@H]3OC[C@@H](c4ccccc4Cl)C[C@H]3C(C)C)c2)c(C)s1 585294404 DWUSWVGEYHHOCT-VSPOGIRPSA-N 483.073 7.797 0 40 JKAB CC1(C(=O)N2CCC3(CCCCOC[C@@H]4CCCN4C(=O)c4ccccc4OC3)CC2)CCCCC1 643571267 BMIKFPSBIWAYRG-DEOSSOPVSA-N 496.692 5.450 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1 643582024 HZCBUFITSACRLS-VWLOTQADSA-N 463.021 6.331 0 40 JKAB CCOc1ccc(CC(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2CC(C)C)cc1 643582041 JHKISKTVXNWALL-SANMLTNESA-N 472.629 6.076 0 40 JKAB CC(C)Cc1ccc(CN2CCCCCCCN(C(=O)C(C)C)c3ccc(C(=O)O)cc3C2)cc1 643582969 ATQQWEYAUZOYHZ-UHFFFAOYSA-N 478.677 6.539 0 40 JKAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCC(C)(C)c3cccc(F)c3)ccc21 643583370 AQWIBJUJAIMIMV-UHFFFAOYSA-N 481.656 5.576 0 40 JKAB Cc1cc2c(cc1-c1ccnc(N3CCN(C)CC3)n1)N(C(=O)c1ccccc1)C(C)(C)C[C@H]2C 1548338364 RMBJWFHJFJTGMG-OAQYLSRUSA-N 469.633 5.136 0 40 JKAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@@H](Cc2cncc3ccccc23)C1 1848355819 VKRWJHGPODDICH-QFIPXVFZSA-N 470.544 5.284 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 666533 HQCYQHRAWQZMSY-UHFFFAOYSA-N 453.292 5.527 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)c(C(N)=O)c1C 670764 UOSJEUMKSUITTE-UHFFFAOYSA-N 487.581 5.416 0 40 JKAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4OC)c3N2)c1 884251 PTBRPDAIWIZTPN-APWZRJJASA-N 480.874 5.466 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)cc12 932741 ZGDDDOJSUAQAPG-UHFFFAOYSA-N 450.976 6.425 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)c(Br)c2)cc1C 997280 FORMJLJCFUGTBZ-UHFFFAOYSA-N 453.336 5.336 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 1331836 ONFBLMCCAZUAPV-MUUNZHRXSA-N 497.620 5.340 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)c1ccco1 1341749 FEVMXBWHKGKBIJ-QFIPXVFZSA-N 456.995 5.827 0 40 JKAB Cc1ccc(NC(=S)NP(=O)(Oc2ccccc2)Oc2ccccc2)c(Br)c1 1751624 RSOIGINKQYJLDQ-UHFFFAOYSA-N 477.320 6.310 0 40 JKAB CCCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1782895 IKAMKEPNXULMIE-SFHVURJKSA-N 484.647 5.093 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)COc1ccccc1CC 1944403 WRQWRAZIDKCXDA-UHFFFAOYSA-N 469.559 5.189 0 40 JKAB COc1ccc([C@H]2Nc3ccccc3-c3cc(C)nn32)cc1OCc1ccc(Br)cc1 2179127 KDCVDSWYPMKYRM-VWLOTQADSA-N 476.374 6.181 0 40 JKAB CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC3=C(CCc4ccccc43)[C@@H](c3ccccc3)N12 2181265 PUTFVQUDNGMXGM-RUZDIDTESA-N 482.971 5.807 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N[C@@H](c2c[nH]c3ccccc23)[C@@H]1c1c[nH]c2ccccc12 2255641 AAHDCZXPDNVUFO-KYJUHHDHSA-N 468.560 7.204 0 40 JKAB O=C(Nc1cccnc1Cl)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3 2301354 HZFQSLOOZSDHSK-UHFFFAOYSA-N 478.261 5.468 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1OC 2336986 XYLPBLBLMBZSQR-VSGBNLITSA-N 480.568 5.631 0 40 JKAB Cc1ccc([C@@H](Nc2ccccc2)[P@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1 2397094 QTMGXRAMRGJSDR-QPQHGXMVSA-N 462.574 7.125 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2c(C)cc(Cl)cc2Cl)cc1 2401775 INRIKGLKMDGDAJ-UHFFFAOYSA-N 483.395 6.547 0 40 JKAB COc1cc(C(=O)Nc2c(-c3ccccc3)c(=O)c(C)nn2-c2ccc(C)c(C)c2)cc(OC)c1OC 2445305 BXUIWBHNLJYBQW-UHFFFAOYSA-N 499.567 5.103 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@H](c2ccccc2Cl)N2CCC(C)CC2)c1C 2546510 NUZYGFCEAUPIKH-DEOSSOPVSA-N 453.051 7.092 0 40 JKAB FC(F)(F)c1cnc(Sc2ccc(NC(=S)Nc3ccc4c(c3)OCO4)cc2)c(Cl)c1 2562095 ZBTQLWVWTYGDNE-UHFFFAOYSA-N 483.924 6.443 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2594217 ZJBIZOYEXDUXSL-JXMROGBWSA-N 460.744 6.538 0 40 JKAB O=C(Nc1ccccc1F)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccccc4)nn13)CCCC2 2649078 CXHIFOFBDIWSCE-UHFFFAOYSA-N 484.962 6.851 0 40 JKAB O=c1c2ccccc2n2c(=S)sc(-c3cccc(Cl)c3)c2n1Cc1cccc(Cl)c1 2693544 QXJCNNIELNDLDN-UHFFFAOYSA-N 469.418 7.067 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1ccc(Cl)c(Cl)c1 2798568 FCUMAODPZYECIB-LBPRGKRZSA-N 486.346 6.266 0 40 JKAB Cc1cccc(C)c1NCC(=O)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1 2887750 KWJYSKGSPDNLJA-UHFFFAOYSA-N 453.917 6.074 0 40 JKAB O=C1[C@H](Cc2c[nH]c3ccccc23)N=C2c3ccccc3N=C(SCc3ccccc3Cl)N12 2964258 FDTYHAUGRCIWSQ-QHCPKHFHSA-N 470.985 5.956 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)cc(Cl)c4)c3N2)cc1 3012633 XAPVBTDQQOLFOO-ROUUACIJSA-N 469.294 6.411 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cc(C)nn3-c3ccccc3C(F)(F)F)c3ccccc3n2)cc1 3215975 OXCWIJFHEAAVSM-UHFFFAOYSA-N 486.497 6.975 0 40 JKAB O=C(NC1CCCCCC1)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 3220894 UJMUCPOWKPSLHN-UHFFFAOYSA-N 474.932 5.612 0 40 JKAB COc1ccc(-n2nnnc2S[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1 3221288 SBURYDNQDABCET-HXUWFJFHSA-N 486.384 5.450 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cccnc1 3228777 CFSOEFIJNPBHTE-UHFFFAOYSA-N 478.021 5.838 0 40 JKAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 3245304 LVLSDIIJBGSATJ-MKMNVTDBSA-N 458.539 5.475 0 40 JKAB COc1cccc(-n2c(SCc3cn4cccnc4n3)nc3sc4c(c3c2=O)CCCCC4)c1 3276694 STWIAIFWKDRMMB-UHFFFAOYSA-N 489.626 5.060 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)NCCc4ccccc4)c4ccccc4n3)ccc2c1 3281876 ZJZATDKERLCVMG-UHFFFAOYSA-N 490.559 5.579 0 40 JKAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(Br)cc1F 3285380 WQULYBPGAHXSNZ-UHFFFAOYSA-N 494.320 5.236 0 40 JKAB O=C(NCCC(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3336766 RYMZVRQOBMAECF-UHFFFAOYSA-N 451.410 6.676 0 40 JKAB Cc1sc2nc(CSCC(=O)c3cc(C)n(Cc4ccccc4Cl)c3C)[nH]c(=O)c2c1C 3383635 PTVOSGNRYYFOKI-UHFFFAOYSA-N 486.062 5.838 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(=O)O[C@@H]2C[C@@]3(C(C)C)CC[C@]2(C)O3)cc1 4110257 NTUFLFFNOUJRER-PZUNEJSGSA-N 492.037 5.712 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOc1ccc(C=CC(=O)c2ccccc2)cc1 4267827 BUZAOCGYKNRDTE-UHFFFAOYSA-N 464.945 6.016 0 40 JKAB biogenic O=S(=O)(Nc1nc2ccccc2nc1-[n+]1ccc([C@@H]2CC=CCC2)cc1)c1ccc(Cl)cc1 6115940 IYKRBHPTRHNISH-GOSISDBHSA-N 477.997 5.184 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)Nc1ccc(F)cc1 6474685 MFGLBGNOXOBENB-UHFFFAOYSA-N 483.366 5.567 0 40 JKAB CCOc1ccc(Cc2nc3ccccc3n2C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 8397002 SREBWMPCGZZJKG-QHCPKHFHSA-N 475.592 6.195 0 40 JKAB O=C(c1ccccc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 8431632 UXDKFGRCBNBPQR-VDDKRMBASA-N 461.392 7.430 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCCCOc2ccccc2)CN1c1cccc(C(F)(F)F)c1 8752904 AUOGZGVISDKYID-FQEVSTJZSA-N 493.529 6.435 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3ccccc3Cl)c(S(=O)(=O)c3ccccc3)c2N)c(C)c1 8756842 MSWXBADUQNIKNQ-UHFFFAOYSA-N 497.041 6.408 0 40 JKAB CCCCCC1CCC(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CC1 8782224 IUAROLDCEWOISI-UHFFFAOYSA-N 464.469 7.104 0 40 JKAB CNc1cc(CSc2ccc(Br)cc2)nc(SCc2ccc(OC)cc2)n1 8873836 FFNIQIXSUIKVHL-UHFFFAOYSA-N 462.438 5.874 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(C(C)(C)C)cc2)n2c(nc3ccccc32)N1 8892115 UXVUKBKMLMUEKL-HHHXNRCGSA-N 464.613 6.878 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)ccc3o2)cc1 8899888 FBZLWXBSGDNRJO-DHZHZOJOSA-N 489.358 8.022 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(I)cc1 8900580 XPCYOPGDTOGPST-JXMROGBWSA-N 484.120 6.510 0 40 JKAB CCCc1ccc(C(=O)[C@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 8964746 DSPNTMXKRMSPRH-NLOYNPKYSA-N 476.576 5.201 0 40 JKAB biogenic COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccnc2)[C@@H]3c2ccc(OC)cc2)cc1 9086812 MJTQEFFFNIJORK-HHURGFRKSA-N 453.542 5.536 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3C[C@H](C)C[C@@H](C)C3)cc21 9119252 QIPATOQWYCMSRO-WOJBJXKFSA-N 498.664 5.818 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3I)[nH]2)cc1 9199479 ZFAOITNNIRGSLK-UHFFFAOYSA-N 492.386 5.105 0 40 JKAB Cc1ccc(NC(=O)COC(=O)COc2ccc(C3SCCCS3)cc2)c(Cl)c1 9245624 YVMAQMVLXBVSDH-UHFFFAOYSA-N 451.997 5.078 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)cc1OC 9283063 IAPLVUNGRXPAGE-UHFFFAOYSA-N 470.570 5.337 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1 9307874 MKVNCOMTTAGKOQ-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB COc1ccc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccc(C)cc2)cc1OC 9358229 UYRHFRKNKARIBM-AREMUKBSSA-N 471.582 5.640 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2c(F)cccc2Cl)n1-c1ccccc1 9382826 PAZRCSSXQWTZRC-UHFFFAOYSA-N 482.993 5.777 0 40 JKAB O=C(c1cccs1)N(Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 9409551 SIYOJZIFVMDXNN-CQSZACIVSA-N 470.399 5.144 0 40 JKAB Cc1ccc(Cn2cc(S(=O)(=O)c3cccc(C)c3)c(=O)c3cc(F)c(N4CCCC4)cc32)cc1 9435617 SBKCESCUVYZSPA-UHFFFAOYSA-N 490.600 5.239 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1O[C@H](C)C(=O)NCc1cccs1 9578584 LWHYLHRDRYMEIL-GOSISDBHSA-N 474.582 5.554 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCCCc1nc2ccccc2s1 9584754 ZUYCUCVTGDDBCW-JOCHJYFZSA-N 478.017 5.560 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2nc3ccccc3o2)c1C(=O)N1CCOCC1 9593109 ZCOOZRILJCCMLJ-UHFFFAOYSA-N 493.610 5.068 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2ccc(Br)cc2)cc1C 9599292 RNBLJNYSKUHHDG-UHFFFAOYSA-N 498.490 6.690 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)n(-c2ccccc2)n1 9633513 GIHWOAYOKDHHAD-UHFFFAOYSA-N 481.990 5.830 0 40 JKAB COc1cc2c(cc1NC(=O)CSc1nnc(-c3ccco3)n1-c1ccccc1)oc1ccccc12 9635145 MUHRZALOOFVBFB-UHFFFAOYSA-N 496.548 6.166 0 40 JKAB CCN(CC)c1ccc2cc(-c3nc(-c4ccccc4)cs3)/c(=N/c3ccc(Cl)cc3)oc2c1 9635693 BLNGRGYQGGUCTK-IKPAITLHSA-N 486.040 7.955 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1 9672533 OVUYQYQQVYBICU-IBGZPJMESA-N 497.624 5.367 0 40 JKAB CC(C)OCCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2c(oc3ccccc32)c1=O 9752047 KMUSHKSNDYSVIY-UHFFFAOYSA-N 493.629 5.812 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c(oc4ccccc43)c2=O)cc1 9834411 GIAQNFZVUIQVPX-UHFFFAOYSA-N 485.565 5.570 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1 9892184 RUGDDSHYTMFHOL-UHFFFAOYSA-N 498.410 5.282 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 9972977 VSRBDMGVWXVRQL-QFQXNSOFSA-N 480.948 5.617 0 40 JKAB C[C@@H](NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10111962 WZEGRLARAKRQEZ-OAQYLSRUSA-N 494.657 5.207 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 10333824 JHMWOXBANIYJLO-UHFFFAOYSA-N 468.884 5.341 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3cc4ccccc4o3)c2-c2nc3ccccc3s2)C1 10587058 OAMNAJPNFVSSAL-UHFFFAOYSA-N 473.579 5.928 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1 12311854 KHOSLZNMUOVRGJ-FGHPEZLKSA-N 472.585 5.133 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cc4ccc(O)cc4o/c3=N\c3ccccc3C)sc2c1 12464315 WJACQAPTYXCVGD-RFBIWTDZSA-N 471.538 5.940 0 40 JKAB CC(C)c1n[nH]c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)n1 12532212 FBFJHBHUEGAQLK-QHCPKHFHSA-N 455.587 5.551 0 40 JKAB c1ccc(-c2csc3nc(CN4CCOCC4)nc(Sc4nc5ccccc5[nH]4)c23)cc1 12546364 RFPGCSUCNIUZJZ-UHFFFAOYSA-N 459.600 5.218 0 40 JKAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCc3cccc4ccccc34)[C@@H]2c2cccs2)cc1 12633344 FRXGUBNNYWLGJP-RPLLCQBOSA-N 455.579 6.437 0 40 JKAB CCCCCn1c(SCc2csc(-c3ccccc3)n2)nc2sc3c(c2c1=O)CCCC3 12688102 ZTNPKFSUEZPZLM-UHFFFAOYSA-N 481.712 6.943 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CN(C)C(c1ccccc1)c1ccccc1 12798033 MVZNUUABMXDQEI-UHFFFAOYSA-N 470.400 5.112 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1 12814719 NQQWIPSQGHUZRH-UHFFFAOYSA-N 493.611 5.442 0 40 JKAB O=C(OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1)c1ccc(Cl)nc1 12927588 ROEVZBMCATXSTK-UHFFFAOYSA-N 481.936 5.388 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13064989 CIXWMXNCOWTEDL-NDEPHWFRSA-N 498.675 5.660 0 40 JKAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCC[C@H]5CCCC[C@@H]54)nc23)c1 13097673 LPLRCMBVUMISMH-OFNKIYASSA-N 473.646 5.398 0 40 JKAB CC1=NN(Cc2ccccc2Cl)C(=O)[C@@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@@H]12 13129315 LNMNQAQWQRXAOG-SQHAQQRYSA-N 474.008 5.154 0 40 JKAB CCCCNS(=O)(=O)c1ccc2c(c1)nc(CCCOc1ccc(Cl)cc1C)n2CCCC 13149197 AOQKSFUUWHNSMN-UHFFFAOYSA-N 492.085 5.888 0 40 JKAB CCCOP(=O)(OCCC)[C@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1 13302251 TUAFMMJKSBFGJP-NRFANRHFSA-N 474.321 6.234 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13682124 CGGINFKORLHLTA-QHCPKHFHSA-N 470.978 5.058 0 40 JKAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(c2ccc(F)cc2F)C4)cc1OC 13721901 BBJXPYLGTKBSSB-UHFFFAOYSA-N 451.425 5.112 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@@H](c1ccccc1)N2 13778910 KBTPYVWJFZDQGY-QBCCSFBISA-N 469.520 5.224 0 40 JKAB COc1cccc(-c2c([C@H]3c4ccccc4C(=O)N3Cc3ccc(F)cc3)c3ccccc3n2C)c1 13942501 LYRIVNGWPDTLAA-SSEXGKCCSA-N 476.551 6.738 0 40 JKAB Cc1cc(I)ccc1NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 14278665 XCEFWAQRGMQYTI-QPJJXVBHSA-N 498.147 6.818 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4oc(-c5ccc(F)cc5)nc4c3)o2)cc1Cl 16346713 HBTVXBBYEYIMMW-JLHYYAGUSA-N 472.903 7.508 0 40 JKAB C[C@@H](NCc1cc(Br)ccc1OCc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 16576137 IFYMWEIRRRAJNT-GWKODMSMSA-N 488.897 7.376 0 40 JKAB CCOC(=O)C1=C(C)N(c2c(C)cccc2C)[P@@H](=O)N(c2cccc3ccccc23)C1=S 16682310 CPFAQYKIKSZQKC-UHFFFAOYSA-N 464.527 6.337 0 40 JKAB CC(C)c1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 16903289 WJLJUZWLOLUPIX-XUZZJYLKSA-N 487.575 5.259 0 40 JKAB O=C(N[C@@H](CSC(c1ccccc1)c1ccccc1)C(=O)O)C(c1ccccc1)c1ccccc1 16978450 DZJZSHMUZUXFOB-SANMLTNESA-N 481.617 5.911 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 19856273 JAEWUDBJARGNAV-UHFFFAOYSA-N 461.008 5.204 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 20105125 HWPMYQADEPOIFL-UHFFFAOYSA-N 475.035 5.280 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 20451050 LDHDOSIEIULJBZ-KRWDZBQOSA-N 472.994 5.055 0 40 JKAB CCc1cccc(NC(=O)Cn2c(=O)c(CNc3ccc(C)cc3)cc3ccc(OC)cc32)c1 20940306 PVGLGFPBVSPHND-UHFFFAOYSA-N 455.558 5.132 0 40 JKAB CC(C)C[C@@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccc(Cl)cc3F)N2C1=O 21937034 MGVDYTODHMMLPI-YJYMSZOUSA-N 472.973 5.244 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 22370951 YNVARPWOBDNDSF-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB COC(=O)c1cc(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc(C(=O)OC)c1 22535812 RCAFLZCILUZYLA-VQHVLOKHSA-N 453.878 5.134 0 40 JKAB CCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2ccc(C(F)(F)F)cc21 23541926 MMOBRMKOYNAQOR-UHFFFAOYSA-N 453.486 5.213 0 40 JKAB CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CCCC[C@@H]43)C2=O)cc1 25185014 LEVSHXINBLYZBU-RCZVLFRGSA-N 485.506 5.206 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(C2CCCCC2)n1-n1cccc1 27526613 YDDAOPMTKDKFNZ-UHFFFAOYSA-N 474.428 5.240 0 40 JKAB COc1cc(NC(=O)COc2ccc(C(C)C)cc2)ccc1NC(=O)c1cc2ccccc2o1 27569859 CJURWTAQIFEXOC-UHFFFAOYSA-N 458.514 5.835 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cc(Cl)ccc1Oc1ccccc1 28208593 WOLQDUKWECUAGH-UHFFFAOYSA-N 499.032 5.878 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2Cl)cc1 30857074 IMYYHIYQPOBVDQ-JOCHJYFZSA-N 454.979 5.257 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2ccccc2Oc2ncc(Cl)cc2Cl)NC(C)=O)cc1 32931665 HWFJKNXGHKBLIK-HXUWFJFHSA-N 474.344 5.395 0 40 JKAB CCOc1cc(-c2cccc(OC)c2)nc2ccc(C(=O)N3CCN(c4cccc(C)c4)[C@@H](C)C3)cc12 32986670 CMOLEKPXYVRIAK-QFIPXVFZSA-N 495.623 5.968 0 40 JKAB CC1CCN(C(=O)CSc2nc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3s2)CC1 33000305 KRFFQSAHYWNGQT-UHFFFAOYSA-N 490.050 5.318 0 40 JKAB O=C1N=C(O)/C(=C\c2ccc(OCc3cccc(F)c3)c(Br)c2)C(=O)N1Cc1ccco1 33375607 FNZXADFAZCPSRD-VCHYOVAHSA-N 499.292 5.263 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 33631124 QVHXZQTWQOJGHZ-UHFFFAOYSA-N 471.211 7.890 0 40 JKAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)Oc3ccc(C(=O)c4ccccc4)cc3)ccc2Cl)C1 33779374 RLBJCCLJFUDRTM-GOSISDBHSA-N 498.000 5.211 0 40 JKAB CCOc1ccccc1Cn1c(=O)c2sccc2n2c(SCc3ccc(Cl)cc3)nnc12 35529666 CJIJZCMDKJBBJD-UHFFFAOYSA-N 483.018 5.498 0 40 JKAB CC[C@H](C(=O)N[C@@H](c1ccccc1)c1ccccc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 38772759 OOLBSCOGZRLISZ-RPWUZVMVSA-N 471.022 5.099 0 40 JKAB CCc1cccc2c(/C=C3\NC(=S)N(CC)C3=O)cn(Cc3ccc(Cl)c(Cl)c3)c12 39556679 GLNAZVRMZOCZND-JAIQZWGSSA-N 458.414 5.636 0 40 JKAB Cc1cc(C)c(C(=O)Nc2ccc(Br)cc2)c(SCC(=O)c2ccc(Cl)cc2)n1 40486495 MOCXESUTQHUDFL-UHFFFAOYSA-N 489.822 6.342 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccc(OCc2ccccc2)c1 57256224 DEILDCSEKTXMEE-UHFFFAOYSA-N 477.608 5.840 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccc2nsnc2c1 57315780 QSNHFHUDTLOYTO-UHFFFAOYSA-N 451.305 5.514 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2ccccc2)cc1 57316469 LVAZPNLANONHPR-UHFFFAOYSA-N 491.410 6.181 0 40 JKAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 57317080 GFAUTPKOQWDVJT-UHFFFAOYSA-N 491.168 7.206 0 40 JKAB COc1ccc(Cn2nnnc2[C@H](c2ccc(Cl)cc2)N2CC=C(c3ccc(F)cc3)CC2)cc1 57613867 GKYUZBOHIOAHLK-SANMLTNESA-N 489.982 5.401 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642285 JWQFUAIWIQENGS-MHZLTWQESA-N 492.627 5.333 0 40 JKAB Cc1nnc(SCc2c(C(=O)Nc3cccc(OC4CCCC4)c3)oc3ccccc23)s1 58135006 GOTYYECYYOFFLT-UHFFFAOYSA-N 465.600 6.459 0 40 JKAB O=c1/c(=C\c2cccc3ccccc23)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 58865388 UHTXOEOWABOBGS-HSUOJCLFSA-N 470.597 5.472 0 40 JKAB COc1ccc(-c2noc(CN(Cc3ccccc3)[C@H](C)c3cccc(NC(C)=O)c3)n2)cc1OC 62275135 WGRPYZDSPQNIMM-LJQANCHMSA-N 486.572 5.476 0 40 JKAB COc1ccc(Br)cc1-c1nc(Cn2c(C(F)(F)F)nc3ccccc32)cs1 69565744 QOUOPSAFPFXISQ-UHFFFAOYSA-N 468.298 5.998 0 40 JKAB Cc1c(Br)c(N)c(Br)c2nc(-c3cc(Cl)ccc3Cl)oc12 73639526 GDBDGFYBGDVDDM-UHFFFAOYSA-N 450.945 6.217 0 40 JKAB C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1cccc2ccccc12)CC(=O)O3 79194154 BAIGPTHTFBKKCQ-CXLHOFICSA-N 498.575 6.468 0 40 JKAB COc1cc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)ccc1OCc1ccccc1Cl 85412200 PIOUJWFCIUGPSD-OAQYLSRUSA-N 457.983 5.884 0 40 JKAB COc1ccccc1C1(O)C[C@@H]2CC[C@@H](C1)N2c1nc(SC)nc(Cl)c1-c1ccccc1 100456716 UNHXHQOASPWNEW-ROUUACIJSA-N 468.022 5.547 0 40 JKAB COc1ccc2cc(C(=O)COC(=O)CC34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)ccc2c1 102197042 ABYIFDFBBAUWLZ-IMWZJCIKSA-N 471.391 5.698 0 40 JKAB Cc1cc(C)cc(N(C(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)c2nc(-c3ccc(Br)cc3)cs2)c1 102706096 CADISRIFAJARQF-HMXCVIKNSA-N 495.486 7.680 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccccc1 106970716 FJGFJUHNUXEJMK-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 140122413 DWGJBPLJHIHRHZ-UHFFFAOYSA-N 477.413 5.385 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@@H]1[C@H]([C@H]3CC[C@@H]1C3)[C@@H](c1ccccc1)N2 222344408 ZGXAJTSWRODLIW-LUTLSFHVSA-N 452.554 5.642 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 222535896 DGUGGIWYBBMZRQ-XMMPIXPASA-N 457.058 5.902 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1 222658884 QARBCWWUEUSHAJ-JOCHJYFZSA-N 497.488 5.567 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 222754592 LCYTYFDDZLJYMD-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB O=C(NCc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 222784282 MWJSHVNCIOMYPY-HXUWFJFHSA-N 491.440 5.005 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 223145348 OPNOIZYRRFGMTK-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1 223414962 XDXOFBHTOVTFOV-FTJBHMTQSA-N 454.599 5.362 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1C 223435165 OJXXAJFFVCSBLN-HXUWFJFHSA-N 468.594 5.208 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223438029 QFKOELONDUUFRR-DQEYMECFSA-N 485.565 5.221 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1Cc1cccnc1 223471198 NRTBQTQZXPSKRQ-PKTZIBPZSA-N 490.430 5.203 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(=O)(=O)c2ccccc2)cc1 223476130 AGCCFBRGDNMATD-UHFFFAOYSA-N 498.604 6.543 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 223657188 PNBNOWODIGEEEA-HSZRJFAPSA-N 461.071 5.605 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 223684379 ZAIHMDMBYSFTTE-FQRUVTKNSA-N 481.011 5.576 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 223741010 PHTCPWCTLPUKLJ-QDPGVEIFSA-N 490.619 5.376 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 223865789 TVDCVYUJUXTATE-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224051535 KQUQCNGMGVIMDL-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1cccc(C)c1 224117438 AMDGDIOVAVPSJD-YRNVUSSQSA-N 456.586 5.054 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1 224241513 YEEMBNCLGBPIGT-SANMLTNESA-N 479.020 5.194 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 224279079 HAWBVFYMROOCCE-HHHXNRCGSA-N 477.048 5.666 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 224358103 YQQZPODSCRUGQV-QHCPKHFHSA-N 477.045 5.579 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 224396388 WVXNNGOODXLTOZ-VWLOTQADSA-N 462.565 5.224 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 224478921 SJBSWAUZTSROAY-DEOSSOPVSA-N 475.460 6.019 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 224518767 FIJLAGBANGTIRT-NRFANRHFSA-N 483.461 5.179 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(C)cc2)o1 224562838 BEYFOYIFLFJHDV-DQEYMECFSA-N 473.623 6.320 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc3ccccc3c2)S(C)(=O)=O)cc1 224688783 UGSJBWRRHFEJCM-NRFANRHFSA-N 466.647 5.752 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc2ccccc2c1Br 224731201 XIFNKIRIXBVBQZ-IBGZPJMESA-N 497.433 5.233 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224788076 PKZMAHQRIVLSMY-MUUNZHRXSA-N 456.630 5.319 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 224790776 VSIRBIZDHYAKIC-SFHVURJKSA-N 493.500 6.093 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1C 225090750 CZMUPSZNSPJNLP-SANMLTNESA-N 464.650 5.555 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1 225152712 UYQAWIXBBRCPGG-FQEVSTJZSA-N 456.627 5.483 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225158913 YFDWYGVULAHIQP-QZTJIDSGSA-N 465.421 5.321 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 225309180 BAMGODDNCVRZDD-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 225332695 BSGDZVWPJSHLFJ-MSOLQXFVSA-N 495.447 5.493 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 225345173 IOFTUDIWNZGXMN-CABCVRRESA-N 455.813 5.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 225496315 YGFXUBWTQWMCMC-WZONZLPQSA-N 479.061 5.743 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225505205 TUYVSXGRBMVFLB-NRFANRHFSA-N 466.628 5.018 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1C 225620238 PUJCVZPSBRVBBP-VWLOTQADSA-N 481.061 5.268 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1C 225657497 BRSPAYOWNJJISS-NDEPHWFRSA-N 472.629 5.103 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C 225717497 NOGXVWQVSJHDLE-MBSDFSHPSA-N 463.449 5.875 0 40 JKAB CCOC(=O)c1cc(NC(=S)NC2(CCc3ccccc3Cl)CCCC2)ccc1Cl 225866452 NMZIJIAZCUEWGL-UHFFFAOYSA-N 465.446 6.402 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccc2ccccc12 226003084 FNESUPHDVYTGGX-UHFFFAOYSA-N 493.028 5.043 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 226507003 JTTPUTXUAHPFKN-VAXLJCBTSA-N 480.389 5.291 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1 248338810 RWNHLTKFBKYDOJ-KPUXVEBRSA-N 488.709 5.177 0 40 JKAB endogenous,in-man Cc1cccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@](C)(Cc2ccc(C(C)C)cc2)O3)c1 257277129 NWOCNJSCKHTBCE-YTTGMZPUSA-N 499.651 5.753 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@H](C(=O)N3CCC4(CCCCC4)C3)N[C@@H]2c2ccc(Cl)c(F)c2)n1 257310996 UHMBXQRGLUODOH-WUMKDDEVSA-N 487.063 5.800 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2Oc2ccccc2)cc(Cl)c1OCc1ccccc1 408555730 ICYFLOVRDMANDU-UHFFFAOYSA-N 473.956 7.362 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)S(C)(=O)=O)cc1C 408616670 AYQJWPZFRMRYJN-QFIPXVFZSA-N 464.631 5.021 0 40 JKAB CCOc1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)c2ccccc12 408631704 AROZBMJAUCCPMC-MOSHPQCFSA-N 451.935 5.895 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C(\Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)O)o2)cc1 408632052 CXMHGEJTYCINPY-NDENLUEZSA-N 465.918 5.806 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)O[C@@H](C)C(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1C 408636614 BASHMLRPNQLPKB-PZJWPPBQSA-N 491.971 5.917 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(F)cc2)cc1C 408697748 JBRWOGMXUIPSEV-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704437 NLAFLQHZFDWMGN-DEOSSOPVSA-N 471.409 6.328 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]32)cc1 408729637 BQECNGOOQRIGNT-WHHDSKRTSA-N 493.559 5.142 0 40 JKAB Cc1ccc(C(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1 408750926 UDARJIHCYFMXFE-UHFFFAOYSA-N 452.988 6.485 0 40 JKAB COc1ccc(OC)c(COc2ccc(/C=C3\S[C](Nc4cc(C)ccc4OC)NC3=O)cc2)c1 408805008 IJUKCPDIIWBJKP-UHFFFAOYSA-N 491.589 5.363 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)N2 408996653 MALDDUJTSVUOKN-PIZZNKLWSA-N 481.979 7.088 0 40 JKAB CCc1ccc(C2=NN(C(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)[C@](O)(C(F)(F)F)C2)cc1 409098303 KWZZMFBQBCAOBZ-MPBGBICISA-N 475.294 5.211 0 40 JKAB CCc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccccc2)cc1 409099478 SXAPHWOAPNVTHV-UHFFFAOYSA-N 450.405 6.552 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2ccncc2)cc1C 409102877 FNRFVGNKSOJGTH-UHFFFAOYSA-N 484.412 5.984 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2cc(Cl)cc(Cl)c2)cc1 409110654 XNESWGBAHNZNAG-UHFFFAOYSA-N 491.440 6.061 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C(=O)OCC)c1-c1ccccc1 409121629 XFCLPORETRLCSL-UHFFFAOYSA-N 457.935 5.674 0 40 JKAB CC1CCN(C(=O)Cn2cc(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)c3ccccc32)CC1 409123905 FRMKDCDWQKTCKH-QRVIBDJDSA-N 494.016 5.794 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1F 409203480 YFBRGKNSMWNGSE-ONUIUJJFSA-N 470.569 6.416 0 40 JKAB CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)O[C@H](C)CC)C3=O)o2)ccc1Cl 409214146 WGQBZZPULHVPEY-OTGIAGGSSA-N 491.949 5.155 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccccc1 409235933 QPWPKRPWSNAZHU-INIZCTEOSA-N 477.413 5.604 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1C 409361038 PTJYDIQXJHOJFY-UHFFFAOYSA-N 485.407 5.845 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O 409361926 RBJJSHMKFLHGQM-JAIQZWGSSA-N 470.909 5.723 0 40 JKAB CC(C)(C)c1ccc(OC[C@@H]2O[C@@H]3c4cc(C(C)(C)C)ccc4OC(C)(C)[C@H]3C[C@H]2C(=O)O)cc1 585264769 LWTFKSQBYXREJH-MFYWSIJSSA-N 480.645 6.679 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCn4ccnc4C(C)C)cc3)CC2)cc1 585278964 BELWRLSLDMLVPW-LJAQVGFWSA-N 477.649 5.190 0 40 JKAB O=C(O)c1sc2ccc(Cl)cc2c1C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 585284644 UIYOJJKNBAWEGQ-UHFFFAOYSA-N 470.399 5.475 0 40 JKAB CCOc1cccc2c1O[C@](C)(CCC(=O)O)[C@H]1CC3(CCN(C(=O)CC4CCCC4)CC3)CO[C@H]21 2037872795 UESRWNLBTQHJOJ-QBMXVRPASA-N 499.648 5.368 0 40 JKAB O=C(COc1ccc(Br)cc1Br)Nc1ccccc1C(F)(F)F 753119 SCFCHOSBFBXCSG-UHFFFAOYSA-N 453.052 5.248 0 40 JKAB O=C(NCc1cccs1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865835 FKNSACSTOVJNFP-PWSUYJOCSA-N 491.358 5.359 0 40 JKAB COc1ccc(C(=O)CN2C(=O)CN=C(c3ccc(Cl)cc3)c3c2sc(C)c3C)cc1 924568 VKOQTXKYGVCIIA-UHFFFAOYSA-N 452.963 5.094 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1cncc(Br)c1 977556 UIEHJIPZJLTFOJ-UHFFFAOYSA-N 469.389 5.248 0 40 JKAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(C)c(Br)c3)c2c1 1775640 IFNSWWMCNCFUKV-UHFFFAOYSA-N 457.324 5.403 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(C(C)(C)C)cc4)c3)nc2c1 1846777 KOFQBEJGGRQMNA-GOSISDBHSA-N 491.031 7.977 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ccc(Cl)cc2)sc2c1CC[C@H](C(C)(C)C)C2 1921973 JBLNNQPGHCWMNM-AWEZNQCLSA-N 466.068 6.460 0 40 JKAB CCN(CC)c1ccc2cc(-c3nnc(Nc4ccc(Cl)cc4Cl)s3)c(=O)oc2c1 2061497 GMVWHAQXAFNBRL-UHFFFAOYSA-N 461.374 6.208 0 40 JKAB biogenic CCc1c(C)sc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c1C(=O)OC(C)C 2084761 MFRRMEMLIDLYRX-UHFFFAOYSA-N 464.612 6.713 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(Cl)cc2)cc1 2217364 KYJFRXRMLWSOPV-UHFFFAOYSA-N 495.004 5.629 0 40 JKAB Nc1c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc2n1-c1ccc(F)c(Cl)c1 2246010 PYTVCEXAQRBWRT-UHFFFAOYSA-N 480.330 5.532 0 40 JKAB Cc1ccc(-c2nn(CCC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)cc1 2261747 DPRMGFOVQXNZSZ-UHFFFAOYSA-N 451.448 5.420 0 40 JKAB Cc1cc(NC(=O)NC(Oc2ccccc2)(C(F)(F)F)C(F)(F)F)n(-c2ccccc2)n1 2270498 DZSJEMHCYAQGLR-UHFFFAOYSA-N 458.362 5.202 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)Nc1cccc(Cl)c1 2349742 HLPVHHQYZGKXEZ-UHFFFAOYSA-N 459.358 5.624 0 40 JKAB O=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1cc2ccccc2o1 2352715 YXKLUKSROSVBHM-UHFFFAOYSA-N 484.364 6.119 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2-c2ccc(C)cc2)C2(CCCC2)Cc2ccccc2-3)cc1 2358673 ZYABRFHHHIIITD-UHFFFAOYSA-N 478.661 7.177 0 40 JKAB O=c1/c(=C/c2ccc(-c3cccc(Br)c3)o2)sc2nc(-c3cccc(Cl)c3)nn12 2372410 AKNMTEUOMNCYOA-WQRHYEAKSA-N 484.762 5.042 0 40 JKAB CSc1nc(SCC(=O)NCc2ccco2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 2410409 LKIXURRMXFIXQF-UHFFFAOYSA-N 484.672 5.575 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Cl)c(Cl)c1)N(CCCOC(C)C)C3=O 2427393 IBSQNYCBZWTQGP-NRFANRHFSA-N 460.357 5.769 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1 2429164 YSTJWRIIPLGVCM-LJQANCHMSA-N 452.919 5.442 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2[C@@H]2CCCC[C@@H]2C)cc1 2629161 SAGDAXHENVMJGN-YCRPNKLZSA-N 480.634 5.827 0 40 JKAB COc1cc(C(=O)Nc2ccc3nc(SC)sc3c2)ccc1OCc1c(C)noc1C 2634753 YMLLZDFTXGVQAV-UHFFFAOYSA-N 455.561 5.463 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2nnc(C3CC3)n2Cc2ccccc2)cs1 2662672 WHNIEHQWUIZJLD-UHFFFAOYSA-N 475.643 5.442 0 40 JKAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(Br)cc1F 2779055 FHHFCVAUYDOUEJ-UHFFFAOYSA-N 476.249 5.388 0 40 JKAB CCc1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 2937344 AEKJTBGAOXAGDC-RUZDIDTESA-N 488.971 5.151 0 40 JKAB CCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccccc2)cc1 2980335 YJZWJUZXEFUYOX-DEOSSOPVSA-N 490.556 5.091 0 40 JKAB CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2C)c(=O)n1-c1ccc(F)cc1 3026541 LNKBMGMWQLIDBW-UHFFFAOYSA-N 487.603 5.070 0 40 JKAB FC(F)(F)c1cnc(NCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(Cl)c1 3116674 BWOKWOMHIXHUPW-UHFFFAOYSA-N 488.263 5.055 0 40 JKAB CCOc1ccc2nc(NC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)sc2c1 3229466 GUZNFZKZOBJHIT-UHFFFAOYSA-N 455.004 6.893 0 40 JKAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccco1 3239884 DSKTZRSYFKIYNV-CQSZACIVSA-N 460.408 5.043 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Sc1nnc2ccccn12)c1ccccc1 3263904 MJXKIVJOTSFIRT-SFHVURJKSA-N 462.884 5.874 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc(OC)c1OC 3274821 UGHOZDKSSYBMSR-UHFFFAOYSA-N 482.458 6.199 0 40 JKAB C[C@@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)Nc1cccc(C(F)(F)F)c1 3304856 XPCNEJTZIWBAJS-MRXNPFEDSA-N 480.446 5.137 0 40 JKAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 3327488 CHCFEBZMEYTGTK-UHFFFAOYSA-N 492.004 5.891 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1ccc(OCc2ccccc2)cc1 3344547 ZWSSSIFRVBPBAF-UHFFFAOYSA-N 496.592 5.896 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2C)cc1 3348226 YBFLQBNKKHJUNZ-UHFFFAOYSA-N 477.977 5.225 0 40 JKAB CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(NC2CCCCC2)s1 3351384 HFJJXUATAWXUKL-UHFFFAOYSA-N 496.452 6.260 0 40 JKAB Cc1ccc(C)c(-n2c(SC[C@H]3CCOCO3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1 3352613 FMGQMMUHIOKTDV-NVXWUHKLSA-N 456.633 5.044 0 40 JKAB O=c1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2cc3c(cc2o1)CCC3 3366116 BPWPYUQWUFHPQF-UHFFFAOYSA-N 463.562 6.093 0 40 JKAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)sc(C)c1C 3416785 ZXCSDDKDCIQZBH-UHFFFAOYSA-N 496.614 5.091 0 40 JKAB C[C@@H](OC(=O)c1cc(-c2ccco2)nc2ccccc12)C(=O)Nc1ncc(Cl)cc1Cl 3533440 GNPZUEZLVSRAFF-GFCCVEGCSA-N 456.285 5.381 0 40 JKAB CC[C@@]1(C)Cc2ccccc2-c2nc(S[C@@H](C)C(=O)N(c3ccccc3)c3ccccc3)[nH]c(=O)c21 3771757 HWRGDMGFKASBNL-WRGVRERRSA-N 495.648 6.506 0 40 JKAB C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2cccc3cccc(c23)C1=O 6177524 RLXBJYKLWKRAKP-DFBJGRDBSA-N 475.548 5.414 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3cc(C)c(Cl)cc3[nH]c2=O)cc1 6245305 PXCHPQGKLQVYMY-UHFFFAOYSA-N 462.018 6.198 0 40 JKAB O[C@@H](CN1c2ccccc2Sc2ccccc21)Cn1cnc(-c2ccccc2)c1-c1ccccc1 8643197 ZHVWTNQNAYYPPA-XMMPIXPASA-N 475.617 6.881 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(C)cc3C)CC2=O)c1 8758626 IQRUVMVYIVKVQL-QFIPXVFZSA-N 499.611 5.660 0 40 JKAB CCc1ccc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3ccc(OC)c(OC)c3)c2c1 8764484 ZCHQJWYZBYVQBD-UHFFFAOYSA-N 469.493 6.038 0 40 JKAB biogenic CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1 8831479 GXYDKTANHRVWNV-UHFFFAOYSA-N 462.358 5.729 0 40 JKAB Cc1cc2oc3c(c2cc1NS(=O)(=O)c1ccc2c4c(cccc14)C(=O)N2)C(=O)CC(C)(C)C3 8870470 WCKQGOLUBHUFCH-UHFFFAOYSA-N 474.538 5.416 0 40 JKAB FC(F)(F)c1cnc([C@H](c2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)c(Cl)c1 8873759 IVIRWGHDUNXTNX-IBGZPJMESA-N 465.327 7.711 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 8894719 NRNDKGSGTLVXQV-UHFFFAOYSA-N 474.348 5.302 0 40 JKAB C[C@]12C(=O)N(c3cccc(C(=O)NCCC4=CCCCC4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 8918096 OOYSOFCSGNWVNL-LJAQVGFWSA-N 482.584 5.028 0 40 JKAB biogenic CCOC(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3c(C)c(Cl)ccc23)cc1 8918946 QLUNDWGVUQBNDE-UHFFFAOYSA-N 450.947 6.354 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@H]2C=Cc3ccccc3N12 8997414 LSYXIWVSRQLKKR-GQPDOWDHSA-N 496.566 5.680 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3N)ccc21 9012154 RYQIKIWDHRKAGG-UHFFFAOYSA-N 498.656 5.815 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N[C@@H](C)CCc2ccccc2)c2ccccc23)cc1C 9152498 YXEXCKIGEWOOID-FQEVSTJZSA-N 485.613 5.160 0 40 JKAB CCOc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)ccc1O 9186432 LIEPOPJIKJBLKK-OIFPXGRLSA-N 474.601 5.251 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(F)cc4Cl)ccc3o2)c(Cl)c1 9190388 JRCBEPHQENTIGP-UHFFFAOYSA-N 474.344 6.376 0 40 JKAB CCCCOP(=O)(OCCCC)[C@H](Nc1ccccc1)c1cc(OC)c(OC)c(OC)c1 9273037 RZMWJODGZOBLGK-DEOSSOPVSA-N 465.527 6.650 0 40 JKAB Cc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(Oc4ccccc4)cc3)sc2cc1C 9323452 DQUQTDUNFGEMES-UHFFFAOYSA-N 465.578 6.947 0 40 JKAB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCOc1ccccc1C 9435012 IQLIMGACCOGVOP-UHFFFAOYSA-N 476.598 5.695 0 40 JKAB CC[C@H](C(=O)Nc1c(C(=O)Nc2cc(OC)ccc2OC)oc2ccccc12)c1ccccc1 9518428 FUWOMTUPVBCVKX-IBGZPJMESA-N 458.514 5.835 0 40 JKAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 9570815 TXJMVXKFMPCKAJ-GOSISDBHSA-N 463.006 5.939 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1ccccc1)Nc1ccc(Br)cc1 9599232 OLAMHABRERKGFH-UHFFFAOYSA-N 456.409 5.683 0 40 JKAB CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(-n2c(C)nc3ccccc3c2=O)cc1 9707425 KLHBMWURLQZFKE-UHFFFAOYSA-N 477.586 5.017 0 40 JKAB COc1ccc(-c2cn3nc(SCC(=O)Nc4cccc(C(F)(F)F)c4)ccc3n2)cc1 9712875 RSECOIOUUYCSNJ-UHFFFAOYSA-N 458.465 5.155 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(Nc4ccccc4)s3)cs2)cc1 9730914 XWPHHOAGTFYPBD-UHFFFAOYSA-N 453.618 5.520 0 40 JKAB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)c1OCc1ccccc1 9934419 ZMTDAXQAJBSHEC-RUZDIDTESA-N 481.556 5.102 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2c(-c3cccc(OC)c3)[nH]c3ccccc23)cc1 9971004 SALHTYYLPQURIY-SSEXGKCCSA-N 474.560 6.598 0 40 JKAB CC(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 10315072 CRXKJNGRYQKFSG-UHFFFAOYSA-N 490.547 6.201 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 10332041 LFNARYKHVJJWFP-UHFFFAOYSA-N 450.947 5.475 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2cccc(F)c2)cc1 10363578 XHKYJUQOKZIVTM-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Cl)c(C(F)(F)F)c2)s1)c1ccc2nnsc2c1 12274813 HQBGOBBTSIEORL-UHFFFAOYSA-N 454.886 5.663 0 40 JKAB CC[C@@]1(c2ccc(Nc3c(-c4ccc(Cl)cc4)nc4ccc(Cl)cn34)cc2)CCC(=O)NC1=O 12418991 RVAYDZSDIXOWNV-SANMLTNESA-N 493.394 6.136 0 40 JKAB Cc1cccc(Oc2ccc(Cl)cc2NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c1 12549209 WNUUCGWESOYCFL-UHFFFAOYSA-N 466.368 6.900 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1OC 12574008 PHCQWMRJQCREIR-MTJSOVHGSA-N 457.917 5.703 0 40 JKAB CC(=O)O[C@@H]1C=C2C[C@@H](SC(C)=O)[C@H]3[C@@H]4CC[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 12660634 VOVJBCRTCDHDSH-WZKSUJJQSA-N 460.636 5.215 0 40 JKAB biogenic CCc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccc(Cl)cc3)cc2c1 12706936 BGNZZISYSVQTGI-UHFFFAOYSA-N 474.004 6.329 0 40 JKAB COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(Cl)cc1 12711036 SXVJMGXROPDVJE-UHFFFAOYSA-N 491.931 5.153 0 40 JKAB C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 12807247 OUCKDROYTIJYPC-HNNXBMFYSA-N 488.491 5.604 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc(-c2nc3ccccc3s2)c1O 12843199 INCMNSXRQKNHAR-UHFFFAOYSA-N 477.611 5.891 0 40 JKAB CCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(N2CCC(C)CC2)n1C1CC1 12908838 GPQRHNQWVKZGHK-UHFFFAOYSA-N 474.627 5.672 0 40 JKAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)Nc3ccccc3I)c12 13016394 MZWIUSUBSQQHRE-UHFFFAOYSA-N 473.245 5.194 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)nnc1-c1cccnc1 13100849 FZSSVKLQFXYFSL-OAHLLOKOSA-N 467.957 5.550 0 40 JKAB CCOc1ccc(OC[C@@H](O)CNC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 13129710 MBIFMYHWSUMFKT-CYFREDJKSA-N 464.993 5.381 0 40 JKAB Cc1ccc(-n2c(SCc3csc(-c4ccccc4)n3)nnc2-c2ccc(Cl)cc2)cc1 13148575 YPJLIOCMXAEIKV-UHFFFAOYSA-N 475.042 7.312 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccccc1C 13497883 IHMJZJGFKAZJTR-HHHXNRCGSA-N 476.642 5.831 0 40 JKAB CCCCc1nc2cc(NC(=O)OC(C)(C)C)c(C)nc2n1Cc1ccc(C(F)(F)F)cc1 13512779 RCPYTQUEDPNSNZ-UHFFFAOYSA-N 462.516 6.496 0 40 JKAB CCCc1nc(N2CCC(C(C)=O)(c3ccccc3)CC2)c2nnn(Cc3ccccc3Cl)c2n1 13561574 KHOFDFGPQLKTAK-UHFFFAOYSA-N 489.023 5.003 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 13667740 PYPZDPHWZOSSSP-QLXKLKPCSA-N 463.002 5.706 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccccc1Cl 13894974 VETOMASFYFKPRZ-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C(C)C)cc3)cc2)cc1 13936374 OICUBHBFOVNVIQ-UHFFFAOYSA-N 455.605 5.428 0 40 JKAB Cc1ccc(-c2nn(-c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)c(-c3ccc(C)cc3)c2C)cc1 13960571 WECPVKLXPFWHJS-UHFFFAOYSA-N 488.517 6.341 0 40 JKAB Fc1cccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)c1 13960691 RIDGJDDXPPECKJ-UHFFFAOYSA-N 466.170 8.018 0 40 JKAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 13994464 PUELYGHQJUYQHJ-QHCPKHFHSA-N 452.576 5.209 0 40 JKAB CNc1nc(S[C@@H](C)C(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)nc2ccccc12 14228908 DZPFKSAUERQJRR-INIZCTEOSA-N 487.585 5.052 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cccc2c(Cl)cccc12 14270523 RZUJAQCWPZRFSB-UHFFFAOYSA-N 456.958 6.163 0 40 JKAB COc1c(C(=O)Nc2ccc(Br)cc2F)cc2ccccc2c1Br 14272900 RLXJCPCXUASTMG-UHFFFAOYSA-N 453.105 5.765 0 40 JKAB C[C@H](NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C12CC3CC(CC(C3)C1)C2 14274133 SVVISQXJMJUXNO-ZBNOLQPOSA-N 477.457 6.463 0 40 JKAB COc1ccc(OC)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 14274945 ONOOBGPXEMTIDP-VMPITWQZSA-N 477.369 5.797 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)ccc3O)oc2c1 14275129 ZWHKVBFLVXLCKP-UHFFFAOYSA-N 479.561 6.303 0 40 JKAB C[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cc(Br)ccc2OCc2ccccc2)N3)C1 15947784 AVXJPINBBBCVJI-RCDICMHDSA-N 483.431 6.643 0 40 JKAB Cn1ccnc1[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 16261787 ROWHBBRPQYQRMJ-MRXNPFEDSA-N 461.793 5.631 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 16284345 DZZDTOMPNMAPTG-ZRDIBKRKSA-N 473.363 6.841 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1ccccc1Cl 16284566 LMZWZRZSLPOWBI-UHFFFAOYSA-N 471.973 5.662 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1cc(I)ccc1Cl 16450423 CECXDOONTGAPSQ-UHFFFAOYSA-N 499.805 5.062 0 40 JKAB CC1(C)CC(NC(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1C(=O)Nc1ccc(Cl)cc1 16577739 YHQOAWLBZAVUIN-UHFFFAOYSA-N 463.409 6.369 0 40 JKAB COc1cccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3c2cnn3-c2ccccc2)c1 16960506 QRDCXTHIEVGHFR-UHFFFAOYSA-N 495.562 5.033 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1ccc(-c2sc(-c3cccs3)nc2C)nn1 17026282 CDVXSPYGBNJNNH-UHFFFAOYSA-N 468.629 5.685 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 20150953 KMMKVSWNDANQPW-YRNVUSSQSA-N 488.754 7.311 0 40 JKAB O=[P@](c1ccccc1)([C@@H](c1ccc(Br)cc1)N1CCCCC1)N1CCCCC1 20530041 JTEKCZDZHMSEAY-NEKDWFFYSA-N 461.384 6.023 0 40 JKAB O=C1[C@H](Cc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c2ccccc2N1Cc1ccccc1 20868417 PZKCCNSFZDLRGB-RUZDIDTESA-N 491.978 5.912 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2Cl)CC1 21124647 YQBDLGFOYGUPNS-UHFFFAOYSA-N 492.447 5.484 0 40 JKAB COC(=O)c1ccccc1CC[C@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 21983010 KPCSDMZEMDMWKQ-SPNSGGJLSA-N 457.957 6.511 0 40 JKAB in-vitro CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4cccc(C)c4C)cc3n2)cc1 22564496 BWXRYZKPJFOYEB-UHFFFAOYSA-N 457.578 5.209 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cccc(Cl)c2Cl)cc1 22757568 XBVHJUWQQCIREF-UHFFFAOYSA-N 497.205 7.324 0 40 JKAB Cc1oc2cc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccccc1 25501379 MBHLVWOXCCHCHR-NRFANRHFSA-N 465.546 5.613 0 40 JKAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 30757906 BVEFCPYYBRFZPJ-AREMUKBSSA-N 465.018 5.429 0 40 JKAB Cc1nc(NC(=O)c2ccccc2SC[C@H]2CCCO2)sc1-c1nccn1C(F)F 32899776 BZWYWRFTDCCCHN-CYBMUJFWSA-N 450.536 5.234 0 40 JKAB C[C@H](C1CC1)N(C(=O)C1CCN(C(=O)c2cccs2)CC1)c1cccc(C(F)(F)F)c1 32936600 VNSLRSPDXXFFIW-OAHLLOKOSA-N 450.526 5.451 0 40 JKAB COc1cc(-c2noc(CSc3ccc(-c4ccc(C)c(C)c4)nn3)n2)cc(OC)c1OC 33022097 HHYANRKJVXJHIK-UHFFFAOYSA-N 464.547 5.129 0 40 JKAB Cc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCCC4)ccc3n2)c(C)c1 33087659 AOKYZEYOORUXQY-UHFFFAOYSA-N 483.659 5.065 0 40 JKAB CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S 35039780 KHRNSDMUTITVRM-MBBOSUJBSA-N 470.399 5.954 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)c3ccccc3n2)cc1 35086494 HMQYLHUCOMMHNG-UHFFFAOYSA-N 489.579 6.148 0 40 JKAB CCc1ccc(N(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1 35288784 XAFYFJNZMGCJCR-NDEPHWFRSA-N 497.664 6.696 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H](C(C)C)CC[C@]4(C)CC[C@]23C)C1(C)C 39650681 OARSBVJBXGMAEH-YOJQYFTNSA-N 470.782 8.676 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43727090 GEQAKVQGBSMXMJ-WOZUAGRISA-N 469.368 5.124 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1cccc(C(F)(F)F)c1)Nc1cccc(Cl)c1 44087690 ZZGVVEDTWFSNJD-UHFFFAOYSA-N 487.934 6.942 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc(CN2CCCc3ccccc32)cc1 44840909 FZZVIIGZQYKUKI-UHFFFAOYSA-N 450.607 7.043 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 44850502 MAGMYQXCJANAQF-RUZDIDTESA-N 458.602 6.649 0 40 JKAB COc1cc(CNC(=O)c2ccc(OCCSc3ccccc3)cc2)ccc1OC(C)C 44949614 VCADGXVWZNKKAI-UHFFFAOYSA-N 451.588 5.584 0 40 JKAB CCc1nnc2c(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)nc3ccccc3n12 49421778 VRQRHZDWGOBRSI-UHFFFAOYSA-N 465.888 5.243 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 51357599 CNLLJXWYPNEMOL-UHFFFAOYSA-N 488.371 5.622 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)c(OC)c1 57313234 KLOVQJDDKUHTMW-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4ccc(F)cc4F)ncc3S2(=O)=O)cc1 67260182 PISOFHSGDSWQML-UHFFFAOYSA-N 495.576 5.731 0 40 JKAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)[C@H](C)Oc3ccc(Cl)c(Cl)c3)n2)cc1 68705397 FBLMEWRJGWUMAD-OLZOCXBDSA-N 478.401 5.720 0 40 JKAB O=C(c1ccc(F)cc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 96398787 LNIRCDWVPBPTSN-FLSPQWDDSA-N 479.382 7.569 0 40 JKAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\C(C)=C\c3ccccc3)C2=O)ccc1Cl 98086805 IGCHWONJGPWZSA-VONWDDPXSA-N 484.961 5.138 0 40 JKAB CC(=O)Oc1ccc(OC(C)=O)c2c1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 100020231 WXXSGKCXJWWKBM-ZIAGYGMSSA-N 464.943 5.296 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(c4ccc(F)cc4)[C@@]2(C)Oc2ccccc23)c(C)c1 100030843 UNKYJNRQDDNIAZ-FXSPECFOSA-N 461.562 5.242 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)c4ccccc4)[C@@H](c4ccco4)C3=C(O)C2)cc1 100429442 CQSGQIRHQUVHOS-RCRUUEGKSA-N 490.559 7.152 0 40 JKAB CCOc1ccc(O[C@H](C)C(=O)NC[C@H]2CC[C@H](c3ncc(Cl)cc3-c3ccncc3)CC2)cc1 100492877 ZIMKFRKGNOEGHO-SJBKTWHCSA-N 494.035 6.053 0 40 JKAB Cc1ccc2c(c1)NC(C)(C)c1ss/c(=N/c3ccc(S(=O)(=O)Nc4ncccn4)cc3)c1-2 100730462 QZJOPTKIWBQOPS-YYADALCUSA-N 495.655 5.269 0 40 JKAB CC1=Nc2ccccc2/C1=N\Nc1c(Br)cc(Br)cc1Br 101055496 SRKJMSGDAUQJFB-ZHZULCJRSA-N 471.978 5.896 0 40 JKAB CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2ccc3cc(-c4ccc(F)cc4)c(=O)oc3c2)CC1 101326421 VCJHWZHRBGHTHL-IZAXUBKRSA-N 495.547 5.836 0 40 JKAB CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3cccc(Cl)c3)C[C@H]12 103134637 ATKMJTOMDZRCRQ-AHKZPQOWSA-N 491.422 5.654 0 40 JKAB CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)O)cc2)=N[C@@H]1c1c(OC)ccc2ccccc12 103828977 IKDONLQYMGIXEN-DEOSSOPVSA-N 490.581 5.317 0 40 JKAB CC(C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1Br 106733278 VKTFWQJWAVNHEF-LSCVHKIXSA-N 484.774 6.265 0 40 JKAB COc1c(I)cc(C(=O)Nc2ccc(C)c(C)c2)cc1OCc1ccccc1 107811370 DJAZOIWAQSBZIR-UHFFFAOYSA-N 487.337 5.748 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O 205667670 JFSQXVWAIGYJEH-CNHKJKLMSA-N 496.766 5.466 0 40 JKAB O=C(NCc1ccco1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223067791 WZZOBPULUFJXHV-MUUNZHRXSA-N 466.581 5.169 0 40 JKAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 223073015 CKKNGPWEMZCKPI-LEWJYISDSA-N 490.398 5.252 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)c(Cl)c2)cc1 223295713 RQSJMYGDDGUDOZ-UHFFFAOYSA-N 482.911 5.398 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 223415446 IYWDIGMDOWBXRT-AREMUKBSSA-N 478.976 5.255 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223425698 PDLUWVLDNMQKPF-PMERELPUSA-N 497.038 6.359 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 223539501 UQUZSGAYASDTGD-FQEVSTJZSA-N 469.840 5.911 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 223760453 SDLRNGBRJPTJTD-AJTFRIOCSA-N 490.619 5.376 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)cc1 223983414 HMXKFCBFVACYMP-CLJLJLNGSA-N 467.598 5.316 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)ccc1NC(=O)C(C)C 224086709 ADYMVWJSRQMQJF-FTJBHMTQSA-N 487.673 6.078 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1COc1cccc(C)c1 224117524 YSJKORKKNGNQFI-UHFFFAOYSA-N 484.518 5.564 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccccc1C(C)(C)C 224175713 BAASDWMXBORKCZ-UHFFFAOYSA-N 491.937 7.496 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)c1 224293587 JPODTQKHFUOUOG-CLJLJLNGSA-N 456.615 5.935 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccc2ccccc2c1 224314752 PCPKALVLLXEANM-UHFFFAOYSA-N 475.544 7.472 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 224326861 MFLAGQDQKAWMOQ-VWLOTQADSA-N 487.109 6.056 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 224327698 GNWACDJKGLSNOL-VWLOTQADSA-N 482.983 5.024 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1cccc(C)c1 224387037 WRIRVAZDFTWZEH-UHFFFAOYSA-N 465.593 6.815 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 224407235 PAMZLNYIWUIAAU-QFIPXVFZSA-N 465.396 5.541 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224632752 MYXPITNSKYPRDH-NDEPHWFRSA-N 486.656 5.409 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2CC)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224822340 WLHXCOUVTUEESQ-UHFFFAOYSA-N 466.603 5.029 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224849446 DACZYFLNHISXLS-HNNXBMFYSA-N 471.425 5.309 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 224877116 FXMFRCKDNVYEAV-OAQYLSRUSA-N 469.840 5.769 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225151345 UVBCLFJMFIGZPD-SANMLTNESA-N 485.068 6.099 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 225156261 PUGBPMYLPKXOGK-MUUNZHRXSA-N 456.630 5.851 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1OC 225184042 MOVGPXLESCGOSH-CLJLJLNGSA-N 491.661 5.615 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 225310433 QKMYOOFUGDZHDG-MSOLQXFVSA-N 479.448 5.828 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1c1ccc(OC2CCCC2)cc1 225375378 DQKJYLQUAJBXOA-NSOVKSMOSA-N 486.685 6.887 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Sc1ccccc1)c1ccccc1F 225383521 JVGBSTOIMGDCNR-UHFFFAOYSA-N 458.580 5.162 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 225437280 TZLOVUUOBZHBME-HSZRJFAPSA-N 498.648 6.136 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1C 225488880 KAKFPLYLARSHRQ-MHZLTWQESA-N 460.593 5.233 0 40 JKAB COc1ccc(CNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c(OC)c1OC 225526918 LUSOSOHDNCECQR-UHFFFAOYSA-N 492.641 5.728 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225587708 HAJDVSBGPZHWBR-HYBUGGRVSA-N 475.098 5.912 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 225721024 KLNABXJVWBGERA-HTAPYJJXSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 225723532 YLYSGDAOGALHOG-HRAATJIYSA-N 451.394 5.094 0 40 JKAB Cc1ccc([C@H]2CN(Cc3ccccc3)C[C@H]2c2cc(O)nc(NCc3ccccc3Cl)n2)o1 247883162 CMSWLPNHBBEDRR-YADHBBJMSA-N 474.992 5.732 0 40 JKAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCc4nc5ccccc5n4C)CCOCC3)c2)c1 257243335 IGMUAOISKJLTAM-UHFFFAOYSA-N 481.640 5.555 0 40 JKAB COc1cccc(-c2cc(-c3ccc(C(C)(C)C)cc3OCC(=O)O)nn2CC(C)C)c1OC 257271292 MXSARNLVQGNLPV-UHFFFAOYSA-N 466.578 5.651 0 40 JKAB COc1cc(C(=O)N(CC(=O)O)Cc2ccccc2)cc2c1O[C@@](C)(Cc1ccc(Cl)cc1)C2 257323486 WKKFVXVHYWKTLZ-MHZLTWQESA-N 479.960 5.012 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(Cl)c2Cl)cc(Cl)c1OCc1ccc(C)cc1 408552220 IDDHRLSRXQBEBU-UHFFFAOYSA-N 464.776 7.185 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1 408643596 BYWRIACVPSVQLT-UHFFFAOYSA-N 494.931 5.236 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1ccc(Br)cc1 408663616 APIQVWSYRIFOQH-UHFFFAOYSA-N 495.760 6.113 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Br)cc3)n2)c(C)c1 408696280 ZEZSXLHBFNLJML-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1cc(Br)ccc1OC(=O)c1ccccc1 408839082 MSOIVMLVUUKEQL-DBIISACCSA-N 474.310 5.678 0 40 JKAB Cc1ccc(C2=N/C(=C/c3cc(Br)ccc3OC(=O)/C=C/c3ccccc3)C(=O)O2)cc1 408839282 QAKMENNAAIJNMP-PNLAZTJQSA-N 488.337 5.721 0 40 JKAB O=C1OC(c2sc3cc(Br)ccc3c2Cl)=N/C1=C/c1ccc(Cl)cc1Cl 408841484 HHERZEWEZDMBQU-WLRTZDKTSA-N 487.589 6.969 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 408970942 BGJYTURBNWQODI-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB COc1cccc(/C=C2\N=C(c3sc4cc(Cl)cc(Cl)c4c3Cl)OC2=O)c1OC 408971474 PBCHDVVYSUGOCR-SDQBBNPISA-N 468.745 6.223 0 40 JKAB CCOc1ccc(C2=N/C(=C/c3ccc(OCc4c(F)cccc4Cl)c(OC)c3)C(=O)O2)cc1 409009166 YCSGWLRYKUMQIH-LPYMAVHISA-N 481.907 5.810 0 40 JKAB CCc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 409026081 FRKKWAFRQFLBCY-UHFFFAOYSA-N 463.386 5.390 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(Cl)ccc1Cl 409028884 SIFDYYDXKUVFDD-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB COc1ccc(NCc2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2Cl)cc1 409113215 HCHBAFOBZQESHB-UHFFFAOYSA-N 457.184 7.500 0 40 JKAB Cc1ccc(NCc2cc(Br)ccc2OCc2cccc3ccccc23)cc1Cl 409122152 ZXAZPCVBEXMBGM-UHFFFAOYSA-N 466.806 7.755 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(CC(=O)N3CCCC[C@@H]3C)c12 409128143 HPAFPAHGRNPNFO-UZXDDYOISA-N 487.625 5.846 0 40 JKAB O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)Nc1ccc(Cl)cc1Cl 409150964 FMYFDYJWCAKVMQ-UHFFFAOYSA-N 464.374 5.609 0 40 JKAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 409171704 FLSSTZHWUHSINP-UHFFFAOYSA-N 454.617 5.534 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1cccc(C)c1 409206766 XNQGPSUJVGNLBK-XKZIYDEJSA-N 475.928 5.919 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/NC(=O)N(Cc4cccc(C)c4)C3=O)cc2Br)cc1 409243745 XYQNMBZAKPVONB-OEAKJJBVSA-N 491.385 5.738 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 409410026 KPIRUBXYUCNLSQ-UHFFFAOYSA-N 450.604 6.008 0 40 JKAB NC(=O)c1ccc(CNC(=O)Nc2ccc(Oc3ccccc3Br)c(Cl)c2)cc1 521263025 XFYRWXARDGOHHV-UHFFFAOYSA-N 474.742 5.315 0 40 JKAB CCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CC2)c2ccccc2C1 643571656 JQUZGAURKWKGRF-UHFFFAOYSA-N 468.041 5.118 0 40 JKAB CN1CCCCCCN(C(=O)c2cccc(F)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583335 PSHKEGPRYYMLGE-SANMLTNESA-N 488.603 5.604 0 40 JKAB COc1ccc(-c2c(C(=O)N(C)C)c(C)nc3sc(C(=O)Nc4cccc(Cl)c4)c(N)c23)cc1 1775968927 PEGXJSAMKOPDQU-UHFFFAOYSA-N 495.004 5.470 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccccc4C(F)(F)F)c3n2)cc1 848667 RQLKJKYBEKZODQ-UHFFFAOYSA-N 464.369 5.995 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1CCc1ccccc1 892324 ZOWZSIKMFSYLOO-UHFFFAOYSA-N 458.587 5.187 0 40 JKAB Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 1011442 DBCYUYBXFIEOSR-UHFFFAOYSA-N 462.596 5.680 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1 1333555 ADSIWHXEBZHYIV-VWLOTQADSA-N 480.605 5.728 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)Nc1cccn(Cc2ccccc2Br)c1=O 1354138 RZDJRMRBEMSXPN-UHFFFAOYSA-N 466.257 5.322 0 40 JKAB CCC(=O)Oc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1S(=O)(=O)c1ccccc1 1385659 MNKMJKDCCVVDRM-UHFFFAOYSA-N 485.867 5.694 0 40 JKAB Clc1ccc(CSc2nc(CSc3ccccc3)cc(N3CCOCC3)n2)cc1Cl 1387616 RRLSKVGFQWLHLK-UHFFFAOYSA-N 478.470 6.205 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 1440413 UWIFTZOHBCILLT-UHFFFAOYSA-N 493.592 5.639 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)c1ccc(F)cc1 1804876 JVMCFNVGVAMITQ-UHFFFAOYSA-N 472.566 6.228 0 40 JKAB CC(C)[C@@H]1Cc2c(sc3nc(SCc4cccc5ccccc45)n(-c4ccccc4)c(=O)c23)CO1 1807128 QJVDOOZTYKFKAX-DEOSSOPVSA-N 498.673 6.990 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2086077 RRNSFLMBSPGDDU-UHFFFAOYSA-N 475.342 6.093 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1c(F)cccc1Cl)N(C(C)=O)c1ccccc1-2 2104513 XTOMSSNFDQUBJA-HSZRJFAPSA-N 487.000 6.448 0 40 JKAB CCOc1cc([C@H]2C(C(=O)OC)=C(N)Oc3cc(O)ccc32)ccc1OCc1ccc2ccccc2c1 2179322 VLBBSOCDYFJYNN-HHHXNRCGSA-N 497.547 5.391 0 40 JKAB CCOC(=O)C1=NN(c2cccc(C)c2)[C@@]2(S1)SC(C(=O)OCC)=C(C)N2c1ccccc1 2207576 OVEMZZFZDIFNME-XMMPIXPASA-N 483.615 5.084 0 40 JKAB CSc1nc(SCC(=O)N2CCCCC2)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 2242460 BFZUITAHFYRGNE-UHFFFAOYSA-N 486.732 5.753 0 40 JKAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc(Br)c2)N1Cc1ccco1 2408952 WXXHUQLBQNERBH-LJQANCHMSA-N 454.251 5.033 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2cccc3ccccc23)cc1 2425438 YYGHWTUVSRVHME-UHFFFAOYSA-N 478.592 6.865 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 2434203 UIDFNTXWGKLQLM-DEOSSOPVSA-N 498.560 5.950 0 40 JKAB CC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc12 2497152 UQBIRNMXPYZTAM-UHFFFAOYSA-N 450.354 5.432 0 40 JKAB COc1ccccc1-n1c(SCC(=O)NC2CC2)nc2scc(-c3ccccc3Cl)c2c1=O 2631178 DXPULALVEZZMSP-UHFFFAOYSA-N 498.029 5.147 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cccc(C(F)(F)F)c2)c(C)n1C[C@H]1COc2ccccc2O1 2635779 VUFRZDFIXJJWFY-IBGZPJMESA-N 473.447 5.003 0 40 JKAB CCc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 2937342 AEKJTBGAOXAGDC-VWLOTQADSA-N 488.971 5.151 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cccc(C(F)(F)F)c1 3111106 HNNZAQYMFBNVEA-UHFFFAOYSA-N 473.394 5.809 0 40 JKAB CCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1 3125267 MFPYDQQQKDTNIL-INIZCTEOSA-N 493.098 5.581 0 40 JKAB O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc(-c2ccc(F)cc2)nc2ccccc12 3204343 KLHFEDVTQNTENX-UHFFFAOYSA-N 481.524 7.218 0 40 JKAB Cc1cccc(NC(=O)c2ccccc2NC(=O)COc2ccccc2Cc2ccccc2)c1 3337027 OEZVMXMBZGSEOT-UHFFFAOYSA-N 450.538 5.856 0 40 JKAB Cc1cccc(Oc2ccccc2NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1 3398726 AFBBGDXBLQGTKZ-WUKNDPDISA-N 477.589 7.353 0 40 JKAB CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2Br)c2c[nH]c3ccccc23)cc1 3404094 MZJWTRYYDITWHA-OAQYLSRUSA-N 462.391 5.558 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)Oc2ccccc2)c2ccc3oc(=O)sc3c2)c(C)c1 3654068 ZZDWDWMIGNSOQX-UHFFFAOYSA-N 469.540 5.174 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccccc1Cl 4121909 MPOFPLVLSYJLGY-UHFFFAOYSA-N 460.386 5.270 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccc(C)cc3)cc2c1 6133859 AEJUHFLZAMZOQJ-UHFFFAOYSA-N 463.628 5.696 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2 6297341 FTLYVEBZHSQQPU-UHFFFAOYSA-N 491.682 6.391 0 40 JKAB CCOc1ccc(-c2nnc(-c3cc(-c4ccc(OC)cc4)nc4ccccc34)o2)cc1OCC 6601907 PKMNWJOELAIETG-UHFFFAOYSA-N 467.525 6.425 0 40 JKAB CCc1ccc2nc(-c3ccc(OC)cc3)cc(C(=O)Nc3ccc(Cl)cc3Cl)c2c1 8383368 GQBWKQNWNMDLKM-UHFFFAOYSA-N 451.353 7.032 0 40 JKAB O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 8591683 OXMGQYBCYJDEBQ-UHFFFAOYSA-N 487.961 5.942 0 40 JKAB O=C(Oc1ccc2c(c1)C(=O)c1cc(OC(=O)c3ccccc3Cl)ccc1-2)c1ccccc1Cl 8721887 UGMKSVMNHVXKOG-UHFFFAOYSA-N 489.310 6.643 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 8832127 CEANXZWHGRQCFA-UHFFFAOYSA-N 470.981 7.546 0 40 JKAB CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)[C@@H](CC)c2ccccc2)cc1 8877591 DKZLLTORAAUGJN-BDYUSTAISA-N 473.613 5.965 0 40 JKAB Oc1ccc(Br)cc1-c1nc2sc(-c3cc(Br)ccc3O)nc2s1 8893363 APSNUEKYEPEVKG-UHFFFAOYSA-N 484.194 6.023 0 40 JKAB Cc1nc(COc2ccccc2C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cs1 8897959 WZMMCOHYOZYSJA-UHFFFAOYSA-N 459.575 5.268 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1 8902940 ZPZBOZAGJHPPEK-UHFFFAOYSA-N 455.341 7.186 0 40 JKAB CCCCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCCCC)cc2)cc1 9085977 GXGOIZLEKGSAJS-JDXGNMNLSA-N 470.613 7.287 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 9119314 RVQRWYLREUYTRU-UHFFFAOYSA-N 486.609 5.018 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)c1 9238140 NWMVBONMJLUUHQ-FCHUYYIVSA-N 476.005 5.613 0 40 JKAB Cc1ccc(NC(=O)C2=C(c3ccccc3)N=C(S)N[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9304842 SEUIDEUJOSNBAD-RUZDIDTESA-N 455.627 6.273 0 40 JKAB Cc1cc(C2=NN=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)SC2)c(C)n1CCc1ccccc1 9317449 FYPLKQFSVPMUPV-UHFFFAOYSA-N 498.656 5.064 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3ccc(OCc4c(C)noc4C)cc3)ccc2OC)cc1 9337294 REIPFWCSLVKLRI-UHFFFAOYSA-N 458.514 5.807 0 40 JKAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(-c2ccncc2)n1C1CC1 9365836 XBAZJEMCMBLCQB-UHFFFAOYSA-N 479.993 5.339 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(OCc3ccccc3)cc2)N1C[C@@H]1CCCO1 9408926 VQRYIQJXEGVELH-DWACAAAGSA-N 481.552 5.086 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCc4c[nH]c5ccc(F)cc45)c(C)c3cc12 9435845 HUXUCTWSLPUEBV-UHFFFAOYSA-N 460.505 5.376 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CSc3cc(C)ccc3C)c2)cc1 9444306 QGHPYOFLXKEUEM-UHFFFAOYSA-N 470.616 5.152 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12 9465206 JNBWTEHDNTVLPO-QWHCGFSZSA-N 456.921 5.020 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccc(Cl)c1 9478799 IPANEDWOMOAPEO-UHFFFAOYSA-N 451.777 5.112 0 40 JKAB Cc1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)n1Cc1ccccc1 9510070 MYPGYHUSVSDPRO-QFIPXVFZSA-N 492.004 5.351 0 40 JKAB COc1ccc(Cc2nnc(S[C@H](C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)o2)cc1 9516362 LVDCFJXQVIUYKG-DEOSSOPVSA-N 459.571 5.758 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)c(C)c1 9571797 DXJNNTGIRREBGW-UHFFFAOYSA-N 460.578 5.653 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)c1C 9602619 DWZHODAPXZXIRK-FQRUVTKNSA-N 492.597 5.114 0 40 JKAB COc1cc(C(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)cc(=O)c3c2)cc(OC)c1OC 9660276 DNNGVRGNDVRTJK-UHFFFAOYSA-N 487.552 6.036 0 40 JKAB biogenic O=C(Nc1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1)c1ccccc1F 9850016 GXDCCOHZDQAUAS-UHFFFAOYSA-N 463.386 7.287 0 40 JKAB COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](C)CC(=O)NC1CCCCCCCCCCC1 9892524 MIYKZCIJVHWNDX-DHLKQENFSA-N 472.670 5.093 0 40 JKAB COc1ccc(NC(=O)c2ccccc2NCc2cc3c(cc2Br)OCO3)cc1 10036461 MVYWCSCKOINGLB-UHFFFAOYSA-N 455.308 5.051 0 40 JKAB Cc1ccc(C(=O)NCCSCc2cccc(Cl)c2)cc1NS(=O)(=O)c1ccccc1 10314284 RZGMDKBOKIZWHP-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB COC[C@H](C)n1c(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)nc2ccccc2c1=O 10420652 KHEQPRKOAMWLOI-IBGZPJMESA-N 497.636 5.197 0 40 JKAB CCCn1c(C)cc(-c2csc(NC(=O)CCn3c(S)nnc3-c3cccs3)n2)c1C 10942142 ZHODZYWPWPQGCV-UHFFFAOYSA-N 472.665 5.276 0 40 JKAB CCn1c(CSc2nccc(C)n2)nc2cc(NC(=O)c3cccc(Br)c3)ccc21 12323830 ZIMNGOIRKAZCOW-UHFFFAOYSA-N 482.407 5.462 0 40 JKAB CS(=O)(=O)N(CC(=O)C1CCC(c2cccc(Cl)c2)CC1)c1cccc(C(F)(F)F)c1 12371818 XAPNOTHBNDZAAS-UHFFFAOYSA-N 473.944 5.668 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)CC(=O)Nc1ccccc1 12376708 AJXQSVAJTVMBBK-UHFFFAOYSA-N 489.622 5.016 0 40 JKAB Cc1ccc(C(C)C)c(OCc2ccccc2C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1 12447320 WRFFGMXUHIRTHI-UHFFFAOYSA-N 472.585 5.422 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(Cl)cc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)s1 12485061 PAHOETAPNHVEEI-HSZRJFAPSA-N 482.049 6.250 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)n1Cc1ccccc1 12494099 WURSSHIWBFPUNU-UHFFFAOYSA-N 458.587 5.350 0 40 JKAB CN1/C(=C2\C=NN(C)[P@@]2(=Nc2cccc([N+](=O)[O-])c2)N2CCOCC2)C(C)(C)c2ccccc21 12558688 VPPXDKYTLISBFF-UBOYOQMZSA-N 480.509 5.160 0 40 JKAB Fc1ccc(C(c2ccc(F)cc2)N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1 12568198 KZWOAWLZXVNVHL-UHFFFAOYSA-N 498.602 6.548 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1ccccc1F 12638143 FIFUNZIRENTQFI-AREMUKBSSA-N 492.522 5.183 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)Nc1ccccc1-c1ccccc1 12643345 FMVBSGOHLQEMQW-UHFFFAOYSA-N 471.973 5.867 0 40 JKAB COc1ccccc1[C@@H]1c2sc(=O)n(Cc3ccccc3)c2SC[C@H]1C(=O)Nc1ccccc1 12861579 NYWFGVJGKXXAOX-GGAORHGYSA-N 488.634 5.459 0 40 JKAB COc1ccc([C@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@@H]2C(=O)Nc2ccccc2)cc1 12861639 CVUUJMWVPAQYQK-FCHUYYIVSA-N 474.607 5.400 0 40 JKAB CCOC(=O)c1cc(Cl)c(OCC(=O)N[C@H](c2ccc(OC)cc2)C(C)C)c(Cl)c1 12925338 BBPSYUCMQMYYSI-FQEVSTJZSA-N 454.350 5.071 0 40 JKAB Cc1ccc(-n2cc(C(=O)c3ccccc3OC(=O)c3cccc(Br)c3)cn2)cc1 12955230 VIUPVWOFQGOTDE-UHFFFAOYSA-N 461.315 5.393 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(C)c2C)c1OC 13026078 LFHCSJBXULDCKY-RUZDIDTESA-N 476.573 5.361 0 40 JKAB S=c1n(CN2CCC[C@H](c3nc4ccccc4s3)C2)nc(-c2ccco2)n1Cc1ccccc1 13071765 XZPZKRNEWMDFGL-FQEVSTJZSA-N 487.654 6.169 0 40 JKAB Cc1nn(Cc2cccc3ccccc23)c(Cl)c1/C=C/c1cc(C(=O)O)c2ccccc2n1 13097592 MQKPDJQDHBMKRW-BUHFOSPRSA-N 453.929 6.463 0 40 JKAB Cc1ccc(-n2c(SCCOc3ccc(Br)cc3)nc3ccccc3c2=O)cc1C 13098715 IQFVQYIJUZUSFS-UHFFFAOYSA-N 481.415 5.936 0 40 JKAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccccc2-c2ccccc2)c1 13164579 HBDWDUZWPMLTMI-UHFFFAOYSA-N 485.605 6.568 0 40 JKAB O=C(Nc1cc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1Cl)c1ccc(Cl)cc1Cl 13371091 JCXZANCCRZMGSI-KBPBESRZSA-N 451.737 5.579 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)Cc2cccs2)cc1 13498014 CROSDEFSQIQREX-SANMLTNESA-N 497.060 5.782 0 40 JKAB CCOc1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)cc2)cc1 13502347 JQIVKQFKMMDCST-MHZLTWQESA-N 487.600 5.326 0 40 JKAB COc1ccc2nc(Cl)c(CN(Cc3ccc(OC)c(OC)c3)C(=O)c3cccc(C)c3)cc2c1 13561992 KFJHDEIDCXGGKW-UHFFFAOYSA-N 490.987 6.065 0 40 JKAB Fc1cccc(-c2cc3nc4c(c(NC5CCN(Cc6ccccc6)CC5)n3n2)CCCC4)c1 13562827 BWXBPSSEHXOAHC-UHFFFAOYSA-N 455.581 5.491 0 40 JKAB COc1ccc(C2=N/C(=C3/C=C(c4cccs4)Oc4ccc(Br)cc43)C(=O)O2)cc1 13609511 XZPJRRRIVPLBCX-FXBPSFAMSA-N 480.339 5.667 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)cc1 14141904 LKGUBXMWISGVAG-UHFFFAOYSA-N 477.615 5.071 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C(C)C)ccc2C)c(C)c1 14153360 ZDENQDQYUDRLBD-UHFFFAOYSA-N 450.604 6.097 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2cccc(N3CCCC3=O)c2)cc1 14171472 HHCFHIKYWZLQLB-UHFFFAOYSA-N 459.571 5.105 0 40 JKAB Cc1cc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)ccc1Br 14272913 VEYKOHIUCAXLJM-UHFFFAOYSA-N 451.575 6.352 0 40 JKAB Cc1cccc(C)c1Nc1c(-c2ccc(OC(F)(F)C(F)F)cc2)nc2ccc(Cl)cn12 15414538 WEJUKXJFAXFZSU-UHFFFAOYSA-N 463.862 7.252 0 40 JKAB Cc1ccc(C(C)(C)C)c(OC(=O)CSc2nc(-c3ccc(Cl)cc3)nc3cc(=O)[nH]n23)c1 15862902 YFSNQNUOAHVJLF-UHFFFAOYSA-N 482.993 5.042 0 40 JKAB CCC(C)(C)[C@@H]1C/C(=C\c2c(Cl)cccc2Cl)c2nc3ccccc3c(C(=O)O)c2C1 15911859 CAPPOCUNYBVWBT-QJPKHSJYSA-N 454.397 7.779 0 40 JKAB COc1ccc(-c2csc(NC(=O)/C=C/c3cc(Cl)cc(Cl)c3OC)n2)cc1OC 16227588 KPCIYHNHWXKYLU-FNORWQNLSA-N 465.358 5.795 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc2Cl)cc1 16309732 MKFLSQKKLFCKLJ-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nn(CC(=O)Nc3cc(C)ccc3C)c2=S)cc1 16769287 VCFXYZFRZCHMHI-UHFFFAOYSA-N 497.451 6.941 0 40 JKAB Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 16780691 OSWZJLAIPDGJBG-UHFFFAOYSA-N 450.404 5.035 0 40 JKAB COc1cccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)no3)nc3ccsc3c2=O)c1 16843010 NWVKJHZDTIOUKC-UHFFFAOYSA-N 482.974 5.452 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(Br)c3)no2)cc1 16846451 MZWZRPZVTKUJRH-UHFFFAOYSA-N 490.404 5.361 0 40 JKAB Cc1ccc([C@@H]2CC(=O)c3cnc(Nc4nc(-c5ccccc5)c5cc(Cl)ccc5n4)nc3C2)cc1 18168571 LERZCIHDFOKRCY-FQEVSTJZSA-N 491.982 6.705 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1Cl 19820264 UASUVGQBYNBUAV-XZOQPEGZSA-N 459.933 5.005 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccc(F)cc2)cc1 19856425 DCORHVFYXHUCHS-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB COc1ccc([C@@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936025 JEAQLSKPNKKWTR-JOCHJYFZSA-N 492.519 5.105 0 40 JKAB COc1ccccc1NC(=O)c1cc2cc3c4c(c2o/c1=N\c1ccccc1C)CCCN4CCC3 20237339 IWDRUJPWXAAZKP-GCUVURNUSA-N 479.580 5.933 0 40 JKAB Cc1cc(Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)n2nc(-c3ccccc3)nc2n1 20353120 RPWAROCFVNNUIC-UHFFFAOYSA-N 493.590 5.305 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C(C)C)cc2)c(C)c1 20456534 AYPAZOJBTMWHPJ-FQEVSTJZSA-N 466.603 5.634 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20493560 IIOVEUCAVKKGBN-HSZRJFAPSA-N 478.614 5.092 0 40 JKAB O=C(c1ccc(CSc2nc3ccccc3[nH]2)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 21841238 XLJABOUMIAWRAO-UHFFFAOYSA-N 497.546 5.231 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430434 HOJHZJCZAQCWLX-XMMPIXPASA-N 450.604 5.075 0 40 JKAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCC(Cc3ccccc3)CC2)cc1 22626401 FNBNPADASLEPQY-QHCPKHFHSA-N 462.619 5.248 0 40 JKAB CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3ccccc3SCc3cscn3)sc2C1 22992443 HWDPXXWSKFGYCW-UHFFFAOYSA-N 488.660 5.437 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(OCC)cc2)sc2c1CCN(Cc1ccccc1)C2 23153718 LRBYZAZZUROZGN-UHFFFAOYSA-N 464.587 5.134 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C(F)(F)F)cc1 24218759 PVGVPBNOFQGDPE-UHFFFAOYSA-N 456.346 5.121 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)c3ccccc3I)sc2c1 32118797 SKEBVHNPMIOANR-UHFFFAOYSA-N 495.411 5.370 0 40 JKAB COc1ccc2[nH]cc(C3=CCN(C(=O)c4cccc(NC(=O)c5ccc(F)cc5)c4)CC3)c2c1 32337492 IIWHHJBMXVRBNI-UHFFFAOYSA-N 469.516 5.497 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(OC)c(Cl)c3)c2c1 32985773 VGVSMUVMLDUNRB-UHFFFAOYSA-N 490.943 5.758 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1C 33459445 GFTVKFJUBILJTJ-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB COc1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc2c1OCO2 35324162 OEXWBCUJBIXUNV-PIJPNSHYSA-N 452.591 5.390 0 40 JKAB CC[C@H]1CCc2c(c(-c3ccc(OC)cc3)nc3c(-c4ccc(OC)cc4)c(COC)nn23)C1 35326070 NJTHIYMJSRHITE-SFHVURJKSA-N 457.574 5.742 0 40 JKAB O=C(Cc1ccccc1)N(Cc1ccccc1)C1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1 36057693 MSMDPJDWBAEKIJ-UHFFFAOYSA-N 470.569 5.328 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2cc(Cl)cc(Cl)c2)cc1 44802720 FOUXBBKXFKENRQ-UHFFFAOYSA-N 471.450 5.294 0 40 JKAB CCOC(=O)CN1[C@@H](c2ccc(O)cc2)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 57084019 XYXZNHYGHNEXJN-ZEQRLZLVSA-N 467.363 5.234 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)c3)nn12 57316920 AHNKRPLVJXTODE-UHFFFAOYSA-N 484.368 6.234 0 40 JKAB O=C(NCc1nc(-c2ccccc2)cs1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 59403769 PQVSJJCCSLFWHF-UHFFFAOYSA-N 462.884 5.598 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)o2)cc1 59418232 FONUSXVENHMMTD-UDWIEESQSA-N 488.348 6.671 0 40 JKAB CCCCNC(=O)CSc1nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2s1 59489680 VYEJDGIJALEBKW-UHFFFAOYSA-N 475.595 5.259 0 40 JKAB CSc1nc2ccc3nc(Nc4nc5ccc(Br)cc5s4)sc3c2s1 62007430 AGWLABJCDVDSFH-UHFFFAOYSA-N 465.448 6.744 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1NC(=O)c1ccco1 62734764 LXNSUQQNFFWUMX-UHFFFAOYSA-N 494.595 5.415 0 40 JKAB COc1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1 64558243 LWSNSCWBDYSXKO-DEOSSOPVSA-N 477.582 5.458 0 40 JKAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3ccc(F)c(F)c3)c(=O)c12 67260362 ZXYVIFHZEZQFPE-UHFFFAOYSA-N 470.888 5.463 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CC[C@@H](C)CO4)[C@@H](C)[C@@H]32)C1 70687994 CVKZWRTYHCDWTE-WXYUEAAMSA-N 472.666 5.544 0 40 JKAB biogenic O=C(c1cc(-c2ccco2)on1)N(CCn1cccn1)c1nc2c(C(F)(F)F)cccc2s1 77177560 DHRSONJVVMFABL-UHFFFAOYSA-N 473.436 5.107 0 40 JKAB O=C(COc1cccc(F)c1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 95946764 AUQFMTMQKZIERK-YGNLPYAVSA-N 476.498 6.306 0 40 JKAB CCOc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1 101353269 PEHIQAULULKIMV-FXSPECFOSA-N 477.948 5.373 0 40 JKAB CC1(C)CC[C@@]2(C(=O)O)[C@@H](O)C[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O)[C@](C)(CO)[C@H]5CC[C@@]43C)[C@H]2C1 102456993 FABOBEOYNMHSHB-CCNHFAGUSA-N 488.709 5.177 0 40 JKAB COc1cc([C@H]2C3=C(O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3nc(C)nn32)cc(OC)c1OC 102621742 SXVPOQJNHLJZHE-WNSKOXEYSA-N 480.952 5.331 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Nc3ccc(Cl)c(Cl)c3)[C@@H](c3ccco3)C2=C(O)C1 102933366 QMUKFUKIFCDSJJ-DEOSSOPVSA-N 496.394 8.084 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)cc12 103098041 IPWURHCDMDNOIY-AVRWGWEMSA-N 469.582 5.119 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(C)c5)[C@H](C)C4)ncnc32)cc1 103174624 IRQMQBQGXMHIOB-HSZRJFAPSA-N 489.623 6.120 0 40 JKAB COc1ccc(CCC(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(CCc2ccccc2)n1 103298783 QMSZOHSMJJODCE-UHFFFAOYSA-N 486.568 5.503 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1ccc(Cl)cc1 106681928 BQSQRWACAXUWRC-HMAPJEAMSA-N 479.941 5.804 0 40 JKAB S=C(c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1)N1CCOCC1 107697276 GGJRYXLPLCCTIH-UHFFFAOYSA-N 461.208 5.343 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccc(C)cc1 111454402 CEPWLROBCRTDBJ-STZFKDTASA-N 461.901 5.611 0 40 JKAB O=C(Nc1cccc(-c2ccnc3c(Br)cnn23)c1)c1cccc(C(F)(F)F)c1 168726071 PZFBDVNBUUKRQE-UHFFFAOYSA-N 461.241 5.430 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 222784461 KWUXSAYQKDRSEG-QFIPXVFZSA-N 499.866 6.138 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 223226469 IZHSMTLRUHKDFX-AREMUKBSSA-N 460.643 5.004 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1 223241623 XAPKEKNJUHTQAB-RTBURBONSA-N 491.495 5.404 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 223432142 ZWCLYPJHWYKBOC-UFHPHHKVSA-N 488.697 6.032 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1C 223596452 ODAPJSRGLPZGDY-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB CCC1(CC)C[C@H](NC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2ccccc2O1 223682531 CPUHPKNYEXRCEK-QHCPKHFHSA-N 475.460 6.404 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 223684891 OPNFEYXSINWIAF-DEOSSOPVSA-N 487.402 5.451 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)ccc1Cl 223820592 WDCLAQNLVMPJGW-QGZVFWFLSA-N 463.405 5.157 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 223837010 KPRBUIPQIOJZRF-FTJBHMTQSA-N 490.028 6.879 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccccc3)o2)N1c1ccc(N2CCOCC2)cc1 223948638 LRIZIOVCYGPABR-SXOMAYOGSA-N 482.609 5.355 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(C3CCCCC3)c2)N1c1ccc(N2CCOCC2)cc1 223954596 JMCYPOFVCJIYDM-SXOMAYOGSA-N 487.673 5.402 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223963282 OETIUQPUACSESA-KAYWLYCHSA-N 496.640 5.079 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1ccc(Sc2ccc(Cl)cc2)nc1 223979590 VBNBVKKPAGUPEP-UHFFFAOYSA-N 488.509 7.338 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224010639 FKTWSZKKYIRYTB-NDEPHWFRSA-N 486.656 5.529 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224037496 IGUIGXCOJVYISM-DQEYMECFSA-N 499.548 5.034 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 224063874 VFMGHCFJCZIIOD-SANMLTNESA-N 479.020 5.194 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)c1 224113023 DVBMZAUCYKOZQK-LJQANCHMSA-N 489.454 5.085 0 40 JKAB CCc1ccc(OCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 224122040 GHGXPHGPGZBYHJ-MHZLTWQESA-N 495.044 5.485 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224179601 QTZLSBTUMCVKKI-GDLZYMKVSA-N 498.711 6.472 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224186390 XOKVSSSHYBQOFJ-MHZLTWQESA-N 456.630 5.401 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2OC)cc1 224267161 QPPJTSFODZWPPV-UHFFFAOYSA-N 455.510 6.327 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224286940 YEPOXOATHIKFKC-AREMUKBSSA-N 493.047 5.582 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccc2ccccc2c1 224319718 ZKIORUULHNTMLU-UHFFFAOYSA-N 473.572 6.947 0 40 JKAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1CSc1ccc(C)cc1 224334536 AJDNBMJIJWHLDK-UHFFFAOYSA-N 451.588 5.286 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224706273 ZOFZPQGUULMROQ-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224773811 DLHJLVLAIGEBBS-NRFANRHFSA-N 453.385 5.255 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 224881185 TVEKSABQCJFSGW-SFHVURJKSA-N 481.489 5.787 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)n1-c1cccnc1 225039675 MSBYLIBNFKETDJ-FTJBHMTQSA-N 468.630 5.050 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1 225121878 NYVIUONLQQHWGZ-MHZLTWQESA-N 464.650 5.754 0 40 JKAB O=C(COc1ccc(Cl)cc1)N1CCS/C1=C/c1csc(Nc2ccc(F)cc2)n1 225253890 QBYHXGFGCHYANT-RGVLZGJSSA-N 461.971 5.632 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc2ccccc12 225254103 KCGXUMVLJUFFTJ-IBGZPJMESA-N 497.433 5.315 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c1 225351750 OFLXOSVPGMKNBK-KAYWLYCHSA-N 484.625 5.845 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)cc(C)c1 225480246 FPNYRKCLTZQUGU-NDEPHWFRSA-N 490.619 5.378 0 40 JKAB C[C@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)C1 225529054 KQYWYTRKJVFSSB-IBGZPJMESA-N 475.460 6.555 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225613251 WILOUYHHKRFZNK-XMMPIXPASA-N 499.438 5.375 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 225674760 BCHYENCTDFRLPT-FQEVSTJZSA-N 451.010 5.615 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 225739294 HUBMJFLDXPQQFL-WZONZLPQSA-N 479.448 5.875 0 40 JKAB CCN(c1ccc2sc(C(=O)NCCc3ccccc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 225853815 QSTYSDKJVGZEHA-UHFFFAOYSA-N 478.639 5.397 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3sncc3c2)Cc2ccccc2Cl)cc1 226030744 VGCFMMAPBIPRRV-UHFFFAOYSA-N 486.018 5.088 0 40 JKAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCCN2C(=O)CCCN2CCCCCC2)n1 257202879 ANUJUOWGBCAYFZ-JOCHJYFZSA-N 456.034 5.089 0 40 JKAB Cc1cc(C)c(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)c1 257248971 JGBJPUCWSQCOHQ-UHFFFAOYSA-N 467.352 6.593 0 40 JKAB O=C(CN1CCC[C@@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1ccc(Br)cc1 257263271 LPBNHYRLKQSIOR-MRXNPFEDSA-N 473.392 5.008 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(C)ccc2OCC(=O)O)cc1-c1ccc(Cl)cc1 257305330 SPLMHZSOSXPALZ-UHFFFAOYSA-N 462.933 5.699 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(OC)c(OC(C)C)cc3Br)N21 260786589 YKKOJXROKUVMHP-IFZYUDKTSA-N 476.440 5.619 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Br)ccc1OCc1ccccc1 408588932 XGVMUBWVOSJGIU-UHFFFAOYSA-N 451.147 6.587 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(C)C)cc3)ccc2Cl)c1 408603967 GNVZRUOOMODGPH-UHFFFAOYSA-N 458.967 5.489 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2cc(Cl)cc(Cl)c2)cc1 408616332 GHKWMLRCNSWLQB-UHFFFAOYSA-N 483.461 5.726 0 40 JKAB CCCc1nc(S/C(=C\c2cc(Br)ccc2OCc2ccc(C)cc2)C(=O)O)n[nH]1 408633107 VXEBUXZMKZRTHB-UNOMPAQXSA-N 488.407 5.625 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2c(C)cccc2C)cc1 408647490 TZNIEJLOKUYURO-UHFFFAOYSA-N 494.975 5.958 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 408681867 UTARXFUFPXNLMY-JOCHJYFZSA-N 488.993 5.254 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408689562 YQCATLVSHPTLHR-FRFSOERESA-N 479.791 5.625 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2ccc(C)c(Cl)c2)cc1 408693795 DSYFQEFFPZBUBH-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(Cl)cc3)n2)c1C 408700230 ZULHLDXPTPUNAN-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(CSc2ccccc2)cc1 408701027 QGYUADQJNRKLBN-UHFFFAOYSA-N 496.654 5.414 0 40 JKAB CC(C)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704533 PEHBYAKPNQKGDK-SANMLTNESA-N 465.018 6.490 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccc3ccccc3c2)cc1 408724906 MWFNNBJYLMEZHT-UHFFFAOYSA-N 471.482 7.272 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(-c2ccccc2)cc1 408754562 NXLSOYFKULDNRP-IQXRZRKZSA-N 479.579 6.777 0 40 JKAB CCCc1sc(NC(=O)c2ccc(-c3ccccc3)cc2)nc1-c1ccc(Br)cc1 408828824 OCCWGSRVKKNNDM-UHFFFAOYSA-N 477.427 7.444 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccc(Cl)cc2)o1 409006536 KHYWGFSPWNIXPY-SNVBAGLBSA-N 458.754 5.901 0 40 JKAB CCOC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@@H]3C2=O)ccc1Cl 409045561 ZEYOESWMCOIIRO-YKUCYRFJSA-N 492.358 5.264 0 40 JKAB COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)cc1 409048646 UBEPDJDVKQKZKA-LYWOHPCHSA-N 489.571 5.514 0 40 JKAB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)c(Br)cc1OCc1ccc(C)cc1 409076357 AQRCWJGMLZJUIC-MTJSOVHGSA-N 499.405 5.571 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(I)c1OCc1ccc(F)cc1 409112137 BCPIGZCGLLRVOA-UHFFFAOYSA-N 491.344 6.247 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O 409161859 ZQYGGDJHYLBUOA-UNOMPAQXSA-N 499.013 6.376 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O 409181612 DGCRKUFKIUHQPF-NFJKTXFASA-N 494.772 5.252 0 40 JKAB CCOc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)c(C)s2)cc1 409205843 KOVWJMFKKROXJK-UHFFFAOYSA-N 463.386 6.426 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(C)cc2)cc1 409272352 YGCYQVXLFILMTM-UHFFFAOYSA-N 482.671 5.983 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccccc4)c3)C2=O)c1C 409348072 ORODEDOGNMRJBA-HZHRSRAPSA-N 458.539 5.771 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1OCC 409348317 SCZBNTAYQOJTGC-HYARGMPZSA-N 468.575 5.282 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409353057 GCWARGFJEMJMJB-UHFFFAOYSA-N 481.021 6.031 0 40 JKAB O=C1S/C(=C\c2cccc(OCc3c(F)cccc3Cl)c2)C(=O)N1c1ccc(Cl)cc1 409355435 CWUSFHHQSVKKQG-MTJSOVHGSA-N 474.340 6.952 0 40 JKAB Cn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cc2cc(Br)ccc2o1 409363962 VDCUIJBZBAIONX-UHFFFAOYSA-N 477.771 5.375 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 409382599 UUJWAAAMGCQLMJ-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccc(Cl)cc3)ccc2O1 585264630 IOJLSKHCWZWKOZ-HHHXNRCGSA-N 498.406 6.047 0 40 JKAB CC(C)Cc1nc(COc2ccc(Cc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(Cl)cc1 585265690 YAKRXKZVWKWDLD-UHFFFAOYSA-N 486.011 7.469 0 40 JKAB CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccc(C)cc4)ccc3O2)cc1 585266459 CHNHKPWCJYUMKO-LJAQVGFWSA-N 457.570 5.221 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CC[C@@](C)(Cc2ccc(C(C)C)cc2)O3)cc1 585267604 PSYGAPBJAUMJSN-HKBQPEDESA-N 485.624 6.172 0 40 JKAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3ccc(OCCCn4ccnc4C)cc3)CC2)c1 585272176 GTAOBXFMTLOZNW-UHFFFAOYSA-N 484.040 5.028 0 40 JKAB COc1cccc(CC(=O)N2CCCCCCCCN(CCC(C)C)Cc3ccccc32)c1 643558337 CJRMEEIXZDFOHY-UHFFFAOYSA-N 450.667 6.473 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCOc3ccccc3)ccc21 643573776 WMNNOEAZYYOZFU-UHFFFAOYSA-N 479.665 5.270 0 40 JKAB O=C(CCc1ccccc1Cl)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643575521 HFEGHUDSKYUWTB-UHFFFAOYSA-N 464.993 6.442 0 40 JKAB CCCN1CCCCCCCN(C(=O)Cc2cccnc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582848 CFFZHAGEBYBQRD-IAPPQJPRSA-N 491.676 5.659 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccccc2F)[C@@H](C(C)C)COc2ccccc2C1=O 643584386 PBFMYNUBZFWVEJ-RUZDIDTESA-N 468.613 5.337 0 40 JKAB CCC(CC)CN1CCCCCCCN(C(=O)COc2ccccc2)c2ccc(C(=O)O)cc2C1 2037949661 MQFYPTODJWCJSR-UHFFFAOYSA-N 480.649 5.999 0 40 JKAB CC1(C)CCC[C@](C)([C@@H]2CC[C@@]3(C)[C@H]2[C@@H](O)C[C@@H]2[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4[C@@H](O)C[C@@]23C)O1 2061000853 QFJUYMMIBFBOJY-QYZNJCIZSA-N 476.742 5.712 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(Br)cc4)sc3n2)cc1 661481 GSWDPYSMMHLTTM-UHFFFAOYSA-N 454.349 5.569 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 673997 WVUOILZWCFREAG-DGCLKSJQSA-N 479.286 6.303 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccccc2)c1C 838449 VLAYNSFQSUWBON-UHFFFAOYSA-N 463.342 5.655 0 40 JKAB O=C(Nc1ccccc1Cl)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 1335848 GZWIRRUFEKBHAW-UHFFFAOYSA-N 467.953 5.320 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1C 1336130 AELAJJMZOZGKDY-SANMLTNESA-N 461.631 5.526 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=O)Nc2ccccc2Cl)cc1 1371067 AXSHOVHPOXIOOP-UHFFFAOYSA-N 475.976 6.041 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc5ccccc5c4)c3)nc2c1 1838712 HCIVUHJMKHRLKA-GOSISDBHSA-N 484.983 7.832 0 40 JKAB Cc1ccc(S(=O)(=O)c2cc(OC(=O)c3cccs3)ccc2OC(=O)c2cccs2)cc1 2078835 XBCALAAODJJWLE-UHFFFAOYSA-N 484.576 5.389 0 40 JKAB CCc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(Br)c(Cl)c3)c2c1 2079804 UPZXFALZCBEANY-UHFFFAOYSA-N 465.778 7.132 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)sc2c1CCCCC2 2082273 MWTKFKBCSPEOCZ-PKNBQFBNSA-N 452.403 6.541 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(c2ccc(Oc3ccccc3)cc2)C4)cc1 2112877 IPUZPTWBVVWGOZ-UHFFFAOYSA-N 477.516 6.617 0 40 JKAB biogenic Cc1ccc(-n2c(SCc3ccccc3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 2117634 XXQOBDRNQJHDSK-UHFFFAOYSA-N 464.634 6.868 0 40 JKAB biogenic CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3c(C)c2oc1=O)C(=O)O 2117886 SBXNUUFQPCEKRU-ZLOXQWCVSA-N 495.959 5.634 0 40 JKAB biogenic CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2150486 UQAQFQSLVFKLEY-QHCPKHFHSA-N 457.482 5.070 0 40 JKAB biogenic CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)c3ccccc3Cl)cc12 2197646 ABLWZUCNLZMOMK-UHFFFAOYSA-N 450.874 6.158 0 40 JKAB biogenic Cc1ccc2c3c1C(=O)C(=O)N3C(C)(C)c1sn(-c3ccc(Cl)c(Cl)c3)c(=S)c1-2 2234742 KMQDKJRRDFIWQI-UHFFFAOYSA-N 461.395 6.329 0 40 JKAB O=C(CSc1nn(-c2ccccc2)c(=S)s1)N1c2ccccc2Sc2ccccc21 2241285 KUHXSNYYZFBPBQ-UHFFFAOYSA-N 465.650 6.585 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCc1c(F)cccc1Cl 2264037 NCLQYXAXMHAXFM-UHFFFAOYSA-N 494.946 6.864 0 40 JKAB biogenic CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(OC)cc1 2265382 KLMGWPQWMVIRIL-HVIPQOSHSA-N 452.535 6.292 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1cccc(Br)c1 2334709 VJDGADAMVMJNIC-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc(O)c1)N(Cc1ccccc1Cl)C3=O 2355098 QDFUSBKHYSFCGS-QFIPXVFZSA-N 466.320 5.859 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2cccc(C)c2)cc1 2423305 JPDNXGZRMQYJIY-LOSJGSFVSA-N 468.582 5.499 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)n2N)c1 2427701 GINMDHBQPKYAHY-UHFFFAOYSA-N 486.626 5.283 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2-c2ccccn2)cc1 2435197 PMYOIVZMPZHDFR-UHFFFAOYSA-N 493.592 5.736 0 40 JKAB COc1ccc(CCn2c(N)c(C(=O)N[C@@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 2435844 OBOLFCJUBXRUMH-FQEVSTJZSA-N 493.611 5.169 0 40 JKAB CN(C(=O)CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)C(c1ccccc1)c1ccccc1 2625724 QHRRAWQCSMTVAS-UHFFFAOYSA-N 483.424 6.119 0 40 JKAB COc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1 2637830 HEXRELMUHWTSEB-SFHVURJKSA-N 478.662 6.486 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)n1-c1ccc(C)cc1 2651268 VOJZKIXQXJFABA-UHFFFAOYSA-N 474.586 5.374 0 40 JKAB CCCCOC(=O)c1ccc(N[C@@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 2667017 SOHZJYQUKMKARG-FQEVSTJZSA-N 473.784 5.190 0 40 JKAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(F)c2)cc1 2717650 MDVODZJWGIYXKU-HSZRJFAPSA-N 482.577 5.227 0 40 JKAB COC(=O)c1ccc(COC(=O)c2ccccc2NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1 3269594 OAQIMKGLWDNKDT-UHFFFAOYSA-N 495.597 5.237 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Oc4ccccc4)c3)nnc2-c2ccccc2)cc1 3293767 RWKGOJYVSPGNPB-UHFFFAOYSA-N 492.604 6.766 0 40 JKAB Cc1noc(C)c1CSc1nc2sc3c(c2c(=O)n1-c1cccc(C(F)(F)F)c1)CCCC3 3298911 SSEULLQIAQLDCW-UHFFFAOYSA-N 491.560 6.242 0 40 JKAB Cc1cccc(C)c1Nc1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)s1 3328782 KUQKFIFMDJDDGI-UHFFFAOYSA-N 458.697 6.485 0 40 JKAB CCc1ccc(-c2nc(NC(=O)CSC(c3ccccc3)c3ccccc3)sc2C)cc1 3340456 YVYSARUQXCMJEX-UHFFFAOYSA-N 458.652 7.142 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3-c2ccccc2)c1 3343617 XAGJLKRCQOPZDV-UHFFFAOYSA-N 490.563 5.808 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1ccncc1 3378007 VIXBMVYOMQUCAT-UHFFFAOYSA-N 484.412 5.353 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1cc3c(s1)CC[C@@H](C)C3)oc1ccccc12 3420428 TXNCLTIHBCYWDH-HUUCEWRRSA-N 463.555 5.965 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2cn(CC)c3ccccc23)sc2c1CCCC2 3581918 YGDXBCAPAJJOGO-OAHLLOKOSA-N 456.633 5.898 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1cccc(Cl)c1 3667759 SVDYDKFIMIKZSS-STZFKDTASA-N 471.022 5.708 0 40 JKAB O=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 4167747 CMNUQPRMKYKJAA-NSHDSACASA-N 460.429 5.099 0 40 JKAB O=C1[C@@]2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)[C@]1(c1ccccc1)[C@H]1CC=C[C@@H]12 5085552 UTFPROYOHCEJMO-STEFFYHRSA-N 450.581 7.262 0 40 JKAB O=C(N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCC1)C12CC3CC(CC(C3)C1)C2 5916607 KEIZUONZOYBBLR-UHFFFAOYSA-N 465.663 5.351 0 40 JKAB O=C1S/C(=C/c2cccc(Br)c2)C(=O)N1CNc1ccc(Oc2ccccc2)cc1 8427473 WMBXRRHEGJLMLW-KGENOOAVSA-N 481.371 6.347 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3c(C)cc(C)cc3C)cc12 8439113 HZGXFUWVJYAZDH-UHFFFAOYSA-N 475.566 5.905 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 8586264 FKIJJURFHQMUJL-QHCPKHFHSA-N 462.623 5.153 0 40 JKAB O=C(Nc1ccc2c(c1)ncn2C1CCCCC1)c1ccccc1SCc1ccc(F)cc1 8846534 BGCHHIOHYKLQLA-UHFFFAOYSA-N 459.590 7.225 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 8989018 IIRANNLQPZHMGP-UHFFFAOYSA-N 455.027 6.568 0 40 JKAB CCOc1ccc(-c2c3c(nc4sc(C(=O)Nc5c(C)cccc5CC)c(N)c24)CCCC3)cc1 8997510 PZYZWQNNJYZLMG-UHFFFAOYSA-N 485.653 6.946 0 40 JKAB N=C1S[C@H](Cc2ccc(Br)cc2)C(=O)N1c1ncc(Cc2ccc(Cl)cc2)s1 9165454 BXKZLBWDTJECLH-QGZVFWFLSA-N 492.851 5.776 0 40 JKAB COc1ccccc1[C@]1(CCN(Cc2ccccc2F)C(=O)c2ccco2)CCO[C@@H](C(C)C)C1 9167096 NRDWLAYVYLYNCG-XRKRLSELSA-N 479.592 6.233 0 40 JKAB biogenic O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9236954 MIUCIOKSDVFRPJ-VQTJNVASSA-N 481.503 5.362 0 40 JKAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NC(=O)CSCc3ccccc3)CC[C@H]12 9242509 HXLUCEVTSDTSOS-SHZAEMQRSA-N 455.708 5.808 0 40 JKAB Cc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccccc2)cc1 9272569 REALAFYFVNDAET-SDNWHVSQSA-N 464.306 5.469 0 40 JKAB FC(F)Sc1ccc(-n2c(SCc3cn4ccsc4n3)nnc2-c2cccnc2)cc1 9335433 ZOTYQVMJQUWZDP-UHFFFAOYSA-N 472.571 5.646 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3cc4ccccc4o3)n2)cc1Br 9345498 MCTKZDOANKMUOK-UHFFFAOYSA-N 488.388 5.454 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2Cc2ccc(F)cc2)c1 9355524 QJNPFXOTZCXESI-PMERELPUSA-N 492.550 6.737 0 40 JKAB Cc1cc(Br)cc2c(C(=O)Nc3ccccc3Cl)cc(-c3ccccc3)nc12 9371754 KMYGYSVCISVVHE-UHFFFAOYSA-N 451.751 6.878 0 40 JKAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)c1 9459558 JEYXKUPWJKFEMB-ZJSXRUAMSA-N 471.663 5.225 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c(C)n1-c1nccs1 9515579 FQYSXGQZVGMXEX-MRXNPFEDSA-N 485.660 5.025 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C(C)C)cc4)cc3)CC2)cc1 9526223 TZWGRPWZAJSAAW-UHFFFAOYSA-N 457.574 5.033 0 40 JKAB Cc1ccc(NC(=O)c2ccc(OCc3cscn3)cc2)cc1S(=O)(=O)Nc1ccc(F)cc1 9605059 ZGJOGCMAZUMRAV-UHFFFAOYSA-N 497.573 5.223 0 40 JKAB Cc1ccc(-c2csc3ncnc(SC[C@H](O)COCc4ccc5c(c4)OCO5)c23)cc1 9669546 MVGVHZSNFFMGTA-GOSISDBHSA-N 466.584 5.065 0 40 JKAB CCC(=O)N(c1nnc(SCc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)s1)C1CC1 9669970 JOQNVTUTWHCCLQ-UHFFFAOYSA-N 497.671 5.318 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(c2nc3c(-c4ccc(Cl)cc4)nnn3c3ccccc23)CC1 9673643 FITYOHRGOOEWIW-UHFFFAOYSA-N 489.410 5.886 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N(Cc1ccco1)C1=CCCCC1 9754627 CKIASXGMAFNNPQ-UHFFFAOYSA-N 485.613 5.560 0 40 JKAB CCCCN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2csc(Nc3ccc(C)cc3)n2)CC1 9763828 DNXJDVDDVIJTJK-UHFFFAOYSA-N 490.673 5.876 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccccc4Cl)n3C)[C@@H](c3ccco3)C2)cc1 9810234 VITGISSZAANCFF-OAQYLSRUSA-N 492.004 5.507 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3cccnc3Sc3ccccc3)n2)s1 9823312 GBOSCUIFIMEMTR-UHFFFAOYSA-N 466.613 5.306 0 40 JKAB CCOc1ccc(Nc2c(S(=O)(=O)c3ccc(OC)cc3)cnc3cc(OC)c(OC)cc23)cc1 9849163 AUHPQJGFKIKBCL-UHFFFAOYSA-N 494.569 5.236 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 10119427 JDNPZYVYUKRCCX-UHFFFAOYSA-N 480.895 5.363 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)S(C)(=O)=O)c1 10365553 SKRKIHPGCVGCFC-UHFFFAOYSA-N 498.648 5.804 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 10693739 UVQBQLCNKWQAKB-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB CC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCCC2)c1 12137329 ZNSFERCKILABJH-UHFFFAOYSA-N 467.635 5.255 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccc(SC(F)F)cc3)c3ccccc3C2=O)cc1 12311963 YASLEXZACBSGOU-JCMHNJIXSA-N 494.519 5.818 0 40 JKAB COc1ccc(CN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 12479276 YCJGVSVEPHUWND-RUZDIDTESA-N 464.537 5.260 0 40 JKAB Cc1cnc2c(S(=O)(=O)N(Cc3nnc(-c4ccc(Cl)cc4)o3)C3CCCC3)cccc2c1 12553410 VEXVTGZWYIOCLX-UHFFFAOYSA-N 482.993 5.380 0 40 JKAB O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1oc2ccccc2c1CSc1ncn[nH]1 12625155 PEQHNDTXTWCVLB-UHFFFAOYSA-N 474.517 5.705 0 40 JKAB Cc1cc(/C=C/C(=O)N(C)[C@@H](c2ccc(Cl)cc2)c2nccn2C)c(C)n1-c1ccnn1C(C)C 12629004 YWPZHYALLIMAII-UBWSOHEKSA-N 491.039 5.520 0 40 JKAB Cc1ccc2nc3sc(C(=O)N(CC(=O)NC4CCCC4)c4ccc(F)cc4)cc3cc2c1 12635960 NGMLLEZCDROFKC-UHFFFAOYSA-N 461.562 5.603 0 40 JKAB Cc1cc(C(=O)CSc2nnc(COc3ccccc3Cl)o2)c(C)n1Cc1ccccc1 12676472 WGFZGEVXVGKHQL-UHFFFAOYSA-N 467.978 5.744 0 40 JKAB CCCOc1ccc(C(=O)c2ccccc2C(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1OCCC 12761436 UNOMCOYUGCMNJJ-UHFFFAOYSA-N 488.540 5.078 0 40 JKAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(Cn2nc(Cc3ccccc3)n(C)c2=S)CC1 12882037 YYTSVMBBPHDVIX-DEOSSOPVSA-N 496.652 5.087 0 40 JKAB Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)c1 12999581 XHJDSCPZXGIYQP-UHFFFAOYSA-N 464.569 5.014 0 40 JKAB COc1cc(CSc2nc(CC(=O)Nc3ccc(OC)c(Cl)c3)cs2)cc(OC)c1 13010367 LHYGIQCJCVQEGL-UHFFFAOYSA-N 464.996 5.296 0 40 JKAB O=C(O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c1 13068681 GYZDSVUNRVXIRB-SFHVURJKSA-N 489.380 5.283 0 40 JKAB COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3[C@@H]2c2cccc(Cl)c2)cc1 13121939 TWRUFDHASJVGCE-VWLOTQADSA-N 459.933 5.232 0 40 JKAB aggregator COc1ccc(-c2nnc([C@H](C)Sc3nnc(Cc4cccs4)n3C3CCCCC3)o2)cc1 13164658 UVDAKTWIXSQUOA-INIZCTEOSA-N 481.647 6.348 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2Cl)cc1 13499224 IGPZCOCGIDBILX-UHFFFAOYSA-N 481.017 5.498 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499439 MHGPNMIRMRHIHQ-XMMPIXPASA-N 464.658 5.563 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccoc2C)c2ccc(C)cc2)c1OC 13503517 POJWFXOUSABJDY-AREMUKBSSA-N 490.600 5.751 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCc3ccccc3)ccc2Cl)cc1C 13672395 BXEMTYVKAMORHW-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13677473 RWPUIGLHBAUWQO-HXUWFJFHSA-N 497.787 5.242 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2Cl)cc(OC)c1OC 13811103 WUZYCXOBBPUKKG-QHCPKHFHSA-N 491.927 5.218 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c1 14271301 MYQLDROCIOACHA-UHFFFAOYSA-N 467.978 5.394 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1 14276556 IXXCMJLOINQYPD-RORWEDLISA-N 483.703 5.648 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c(C)cc1I 14278707 RSXAAFOXIHEKBI-UHFFFAOYSA-N 486.136 6.727 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 14278770 UWMIENCQXHUYRN-UHFFFAOYSA-N 477.775 6.695 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2C)cc1Cl 15009616 WXKZDSBYZVQGIP-YADHBBJMSA-N 492.004 5.313 0 40 JKAB Cc1ccc(N(C(=O)Cc2ccc(-c3ccccc3)cc2)c2nc3ccccc3s2)cc1Cl 16045206 OPJDMWKELYYKSI-UHFFFAOYSA-N 469.009 7.833 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 16431607 SRZNNBCTXUDAHI-UHFFFAOYSA-N 484.726 7.362 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12 16611475 TWUMTBKBPBAAGO-TVNKHIRZSA-N 475.588 6.019 0 40 JKAB COc1ccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c(=S)n2-c2ccccc2C)cc1 16769272 ZNETUZSTIQDXLG-UHFFFAOYSA-N 499.423 6.333 0 40 JKAB Cc1ccc(SCc2nn(CC(=O)Nc3c(C)cccc3C)c(=S)n2-c2ccccc2)cc1 16769387 NYTRBIKEXZPQBO-UHFFFAOYSA-N 474.655 6.260 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1 17270883 WOEXKVQAUJYTAO-UHFFFAOYSA-N 464.587 5.259 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NC(=O)Nc1cccc(C(F)(F)F)c1 17723919 MVRHKTDRWUWHSU-HDICACEKSA-N 488.432 5.979 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 19856456 DYMOUHSUHDFMKQ-UHFFFAOYSA-N 477.413 5.951 0 40 JKAB CN1CCc2c(sc3nc(SCc4ccccc4)n(-c4cccc(Cl)c4)c(=O)c23)C1 20325182 OMUWYKOWLDIQMV-UHFFFAOYSA-N 454.020 5.381 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 20456177 RCIZKUPPSPQMFV-FNZWTVRRSA-N 452.554 6.127 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(OCCC(C)C)cc2)n2c1nc1ccccc12 20675867 SLULCXVOLZJUKL-FTJBHMTQSA-N 491.632 5.767 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)[C@H]3CCCN(c4ccc(C)cc4)C3)C(C)(C)C)n2)cc1OC 22256300 RMXWOSZOGAQYRV-NRFANRHFSA-N 492.620 5.106 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 22428118 RHGPZCJCXYVCIQ-PMERELPUSA-N 498.648 5.713 0 40 JKAB COc1ccc(-c2nn(Cc3cccc(F)c3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 22570055 GRNTUUNJHSIFGG-UHFFFAOYSA-N 462.521 5.747 0 40 JKAB CC[C@@H](C)C(=O)N1c2ccc(OC(=O)c3ccccc3)cc2-c2c(ssc2=S)C1(C)C 22705989 OCECVFSKHFPTCX-CQSZACIVSA-N 469.653 7.053 0 40 JKAB Cc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)sc2c1 22889406 JUIQAGZJDNIIJI-QHCPKHFHSA-N 456.611 6.339 0 40 JKAB C[C@@H](NC(=S)Nc1ccc(F)cc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182534 KRQZGHJZOROACS-HXOBKFHXSA-N 472.630 5.265 0 40 JKAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@@H](c3ccc(Br)cc3)N2C1=O 26842041 SARSNHRHBSHHKM-AZUAARDMSA-N 485.403 5.231 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)no2)cc1C 27582590 ULRPLEUUZGVAIQ-UHFFFAOYSA-N 485.609 6.081 0 40 JKAB CCCCC1=NN(C(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)[C@](O)(C(F)(F)F)C1 32100721 VRQOYENHWQCOOL-XMMPIXPASA-N 462.512 5.421 0 40 JKAB O=C(CN(Cc1ccco1)S(=O)(=O)c1cccc(Cl)c1)Nc1ccccc1SC(F)F 32810318 MZDSPZXLHGFVEW-UHFFFAOYSA-N 486.949 5.077 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1OCc1cc(=O)n2cccc(C)c2n1 33067945 UBQIPDQOWBLMBI-UHFFFAOYSA-N 482.462 5.553 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4oc(-c5ccc(Cl)cc5Cl)nc4c3)o2)cc1C 33654329 GUAKCIJDTROCJV-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(CO)=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 33830275 YFLYOZWZPSYMPX-DCLYBNOZSA-N 470.694 5.982 0 40 JKAB biogenic CCOc1cc(/C=C2/SC(Nc3ccc(CC)cc3)=NC2=O)ccc1OCc1ccccc1Cl 35042836 BUPYQHLAYLQUIK-PCLIKHOPSA-N 493.028 6.963 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1cccs1)c1ccc(F)cc1 35291619 OVMITQPNGVWFNF-AREMUKBSSA-N 487.600 6.272 0 40 JKAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)Nc2ccc(Cl)cc2)CCN(Cc2ccccc2)C3)cc1 35456296 HGCBZKGELKKZEH-UHFFFAOYSA-N 499.014 5.069 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccc(OC)cc1 44949980 RVZTYTHSXWNDOP-QHCPKHFHSA-N 466.603 5.302 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 51357517 YBRQQTLRWTVVEN-UHFFFAOYSA-N 461.562 5.438 0 40 JKAB Cc1ccccc1[C@@H]1CC(c2c(C)nc3ccccc3c2-c2ccccc2)=NN1C(=O)CCC(=O)O 62602337 JWMNTVFYNUZJAR-SANMLTNESA-N 477.564 6.061 0 40 JKAB O=c1c2c(c3ccccc3n1-c1ccccc1)Nc1ccc3ccccc3c1[C@H]2c1ccc2c(c1)OCO2 66088654 QWUWOZLFFSBQBQ-GDLZYMKVSA-N 494.550 7.110 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)NCc1ccc(F)c(Cl)c1 67216768 FTCTVMLHTGVDFV-UHFFFAOYSA-N 494.400 5.302 0 40 JKAB C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 70664496 ZSDQQAARIIJNOV-QHMYUHACSA-N 494.763 9.084 0 40 JKAB biogenic CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CN6C(C)=O)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 70673048 CUIHFVBXGFUGAP-LPPLCANSSA-N 497.720 6.117 0 40 JKAB biogenic CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(C)cc2Cl)cc1 71328031 GMTGSLWYUNPXLY-UHFFFAOYSA-N 458.027 6.137 0 40 JKAB COc1ccc2c(c1)CCC[C@H]2CC(=O)Nc1ccc(NC(=O)[C@@H](C)n2nc(C)cc2C)c(Cl)c1 71839307 UNFUDWSCVQOILW-QUCCMNQESA-N 495.023 5.810 0 40 JKAB COC(=O)Cc1c(-c2cc(OC)c(OC)c(OC)c2)nc2ccc(C)cc2c1-c1ccccc1 95618968 IGLYNSGRNOSQLC-UHFFFAOYSA-N 457.526 5.619 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)c(C)c1 96254751 QPWYDAPQTHDVDU-SRZZPIQSSA-N 467.930 6.152 0 40 JKAB CC[C@@]1(C(=O)c2ccc(Br)cc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)OC 100130014 ZXPTXUOWQDMNMS-YNJKOYDBSA-N 479.326 5.057 0 40 JKAB Cc1cc(-c2c(C)nn(-c3nc(-c4ccccc4)cs3)c2O)n(-c2ccc(Cl)cc2Cl)n1 100334426 LEPNVHCBVJKTTQ-UHFFFAOYSA-N 482.396 6.478 0 40 JKAB COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 101226934 XXABJDWWKJLUQA-FKBYEOEOSA-N 469.324 5.053 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1cccc(Cl)c1N1CCCCC1 107895241 ZNJZLVBXXOCZKD-FMIVXFBMSA-N 475.803 7.549 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118932467 OASNGRIZNZQEAH-LLHZKFLPSA-N 490.772 9.253 0 40 JKAB O=c1/c(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)sc2nc3ccccc3n12 144402465 BUZQYWONUITUPR-MTJSOVHGSA-N 497.801 5.452 0 40 JKAB O=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)Nc1ccccc1Br 215739256 OKOMSGCXZQYOKL-DTQAZKPQSA-N 456.727 5.158 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 222604137 ZGNRFDNVUVOUCQ-FQEVSTJZSA-N 455.813 5.521 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)N21 222715732 QDKADQGGDWOSRE-SZFUDVHCSA-N 453.951 5.673 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC)cc1 222781202 PIWVYHOQKLTQBZ-SANMLTNESA-N 497.466 5.875 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 222784533 KWUXSAYQKDRSEG-JOCHJYFZSA-N 499.866 6.138 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 223363996 KLYITPITJGKUFO-DEOSSOPVSA-N 467.034 5.208 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 223406779 XEJQHKNKMUUJEV-OAQYLSRUSA-N 465.034 5.434 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccncc1 223507902 GAPMNWYVOVTKAC-GOTSBHOMSA-N 490.430 5.203 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)cc1Cl 223556641 MUYNHAYSCWONFQ-DNQXCXABSA-N 460.990 5.871 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 223788082 RSVGQLFALJNNPF-SXOMAYOGSA-N 483.641 5.519 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 223788877 LMPGFKPNKDNGSA-RPBOFIJWSA-N 497.649 6.058 0 40 JKAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 223874266 HWKXYFKTDDINFT-XZOQPEGZSA-N 482.392 6.531 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2Cl)cc1 223961778 GSUKGRLEXVXRHR-UHFFFAOYSA-N 492.000 5.687 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1 223994986 QSAXBOQGYFGWMC-DQEYMECFSA-N 459.619 5.524 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1Cl 224073522 WFYMHDAWPYRIKY-LOSJGSFVSA-N 497.064 5.854 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccccc1Cl 224134621 JPHFBRMUXOKEFV-UHFFFAOYSA-N 471.167 7.140 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224211962 NGRRJJOLMYYOLL-NDEPHWFRSA-N 470.657 5.791 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCc1cccc2ccccc12 224237867 BFDOOOPODBGUMG-NDEPHWFRSA-N 456.630 5.947 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 224241721 VEFWQVMKNKQOAC-RUZDIDTESA-N 499.438 5.539 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)c1 224318365 MKIWYSXSJIYKKQ-UIOOFZCWSA-N 474.029 7.097 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 224356267 MWCPTPXVNGDERX-MUUNZHRXSA-N 490.619 5.459 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1cc(Br)ccc1OC 224623799 NPCLEHCRKPMZIV-UHFFFAOYSA-N 498.782 5.713 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 224673872 JSFHBNLCSIICPW-KRWDZBQOSA-N 463.018 5.188 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccccc1Cl)[C@H](C)C(=O)NC1CCCCC1 224679061 XGUNRCSREAQPKG-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 224846615 PMGXFMKGYHTCAY-QFIPXVFZSA-N 481.489 5.806 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224856382 PYBMOAZPDCUBNX-VSGBNLITSA-N 498.652 5.992 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1F 224962667 OPEYFJYMQGSPQF-AREMUKBSSA-N 492.566 5.043 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224977226 VBSPIMIYTHMQEQ-SJORKVTESA-N 467.462 5.559 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)ccc1NC(=O)C(C)(C)C 225091366 PFOPRDZUBAVGCG-RTWAWAEBSA-N 466.632 5.313 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 225306923 UDZFODZSBAGULG-SJORKVTESA-N 495.447 5.275 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1C1CCCC1 225341860 UBDUPRZPXMXTRM-RRPNLBNLSA-N 474.674 6.579 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 225497745 PXLYPTPTEYWQCB-XMMPIXPASA-N 467.034 5.208 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1 225568470 AYPMZRVMICUWAI-CLJLJLNGSA-N 473.646 5.308 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c1 225608778 NDEYIBIHNSPPJF-SXOMAYOGSA-N 499.615 5.321 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1C(C)C 225610046 JZKIHLQQHGKVDT-LOSJGSFVSA-N 479.625 5.221 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccccc1 225620739 QLSRUHHDLYWOGW-DEOSSOPVSA-N 467.034 5.208 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C2CCCCC2)c1)Nc1ccccc1F 225621580 ZTURVOJKDDRNSV-UIOOFZCWSA-N 491.636 5.529 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 225633133 ZOWOEAKEAAICNU-XXBNENTESA-N 459.030 5.366 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 225667951 MRIBRHUCTMQJJF-KKSFZXQISA-N 451.394 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1 225668419 GRZRAEINHIYJKC-KSFYIVLOSA-N 481.420 5.103 0 40 JKAB O=c1sc2cc(S(=O)(=O)NC3CCCCCCC3)ccc2n1Cc1ccc(Cl)cc1 225790883 KYSBGTVGZAUCRK-UHFFFAOYSA-N 465.040 5.156 0 40 JKAB CC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)CC1 225918201 KAAFFSFDXSQOJY-UHFFFAOYSA-N 499.640 6.252 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc3ccccc23)c1 225940865 COZATGYJMQSSPN-UHFFFAOYSA-N 472.610 5.329 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)n2)C1 225991766 DKAIWXLAKDEXAL-ROUUACIJSA-N 490.092 5.940 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 247873859 RZUGCPXSWKNNQI-BYBRNZAOSA-N 486.527 5.136 0 40 JKAB C[C@]1(Cc2ccc(F)cc2)Cc2cc(CC(=O)N(CCC(=O)O)Cc3cccc(Cl)c3)ccc2O1 257200592 ADYWLRNDMTYNNM-NDEPHWFRSA-N 495.978 5.461 0 40 JKAB C[C@@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCc3cccc(Cl)c3)CC(=O)O)ccc2O1 257244182 IKGAKQILBXOPLO-HHHXNRCGSA-N 463.961 5.046 0 40 JKAB Cc1ncsc1-c1ccc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(F)c4)o3)C2)cn1 257268913 MNTPBAYAAJLNSA-LJQANCHMSA-N 462.550 5.251 0 40 JKAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCCN3[C@H](C)CCC[C@H]3C)CCOCC2)c1 257281256 OOINTZBSMCZSQG-DHIUTWEWSA-N 496.667 5.610 0 40 JKAB Cc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 260723443 YKEZPBXRIQZCOP-MRXNPFEDSA-N 456.015 5.564 0 40 JKAB C/C(=C\c1cc(Br)cc(Br)c1OC(=O)/C=C/c1ccccc1)[N+](=O)[O-] 408537026 UKEPHWOJKRIYTH-ANKZSMJWSA-N 467.113 5.468 0 40 JKAB Fc1ccc(COc2ccc(CNc3ccc(Br)c(Cl)c3)cc2Cl)cc1 408557054 MRBVTTPEGKFOHX-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1C 408602099 CIWYGPPBMPIJFZ-IFDVCUOJSA-N 480.674 5.564 0 40 JKAB Cc1ccc(COc2ccc(CNc3ccc(Cl)cc3Cl)cc2Br)cc1 408608058 MKOQSVMCQZBNCX-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CC(C)OC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 408620501 JRMQXBUDRHFHFE-YFVZOPNBSA-N 489.571 5.675 0 40 JKAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]12 408621627 NBGJXTGEEAEUKU-QQNJPBSNSA-N 462.332 5.133 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)O)n[nH]1 408632490 QMUXIBOLBRFOTH-PDGQHHTCSA-N 474.380 5.317 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1C 408646637 QHGIYXCOZZBLOE-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1ccc(Br)cc1Cl 408656797 MJFKZMIJEWZAQE-VUEDXXQZSA-N 490.781 5.129 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1C 408694168 DLILCLHYDATGJG-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3cccc(Cl)c3)S(C)(=O)=O)ccc21 408695226 OISXUNYVMIKHPR-UHFFFAOYSA-N 484.021 5.653 0 40 JKAB O=C(COC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1)c1ccc(-c2ccccc2)cc1 408698886 SPYWCZAXPRLZFJ-UHFFFAOYSA-N 493.950 6.294 0 40 JKAB CCOc1cc(Br)c(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408782506 HQTSLDHCICUAQI-AFHVAHMMSA-N 477.424 5.409 0 40 JKAB CCCc1sc(NC(=O)c2ccc(Cl)cc2Cl)nc1-c1ccc(Br)cc1 408825837 JONJCPYCJWEJSA-UHFFFAOYSA-N 470.219 7.084 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409025442 RFUZGPWDUKOSCE-UHFFFAOYSA-N 476.957 5.020 0 40 JKAB Cc1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1C 409027293 FYJRRUQGDIPWMY-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB COc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)c(-c3ccccc3)s2)cc(OC)c1OC 409055266 YFKVYLONRDHZJK-UHFFFAOYSA-N 464.518 5.894 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(C)c2)cc1 409106956 QCLUPUWGNSFRMK-UHFFFAOYSA-N 477.033 6.498 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409130550 IEOBZYWIRIGMQW-CQSZACIVSA-N 492.432 5.135 0 40 JKAB Cc1[nH]c2ccccc2c1/C=C1/SC(=O)N(CC(=O)c2ccc(Br)cc2)C1=O 409218577 GFVOYPRDIHLYLR-VXLYETTFSA-N 455.333 5.158 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3)C2=O)c1C 409363938 VBCCMNNPQVMNOO-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=O)N(c4ccccc4)C3=O)c2)cc1C 409375896 QNXAYIIDMOUIGR-HAHDFKILSA-N 458.539 5.562 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)cc1C 409409041 LZFLEIRNJOYKAF-UHFFFAOYSA-N 462.493 5.684 0 40 JKAB CCc1cc(C(=O)c2ccccc2Cl)c(NC(=O)CNC(=O)OCc2ccccc2)s1 504544079 XKPRZPJMXDVIEE-UHFFFAOYSA-N 456.951 5.060 0 40 JKAB in-vitro COc1ccc(C2(C(=O)N3CCC4(CC3)C[C@@H](Oc3ccccc3F)CO4)CCCCC2)cc1 1848355735 KYPPFAZGOHQCSC-HSZRJFAPSA-N 467.581 5.265 0 40 JKAB C1CC[C@H]2[C@@H](C1)CC[C@H]1OP(N3CCC[C@@H]4CCCC[C@@H]43)O[C@H]3CC[C@H]4CCCC[C@H]4[C@H]3[C@@H]21 2356096511 XUGGIQSNYXJAIN-ARJSSDHBSA-N 473.682 8.085 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H]1c3c(C(F)(F)F)nn(-c4ccccc4)c3OC(C)(C)[C@@H]1CS2 642829 XZIPNQQJIIEHSP-QUCCMNQESA-N 496.558 6.410 0 40 JKAB COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(Br)cc4F)sc3n2)c1 661263 CHKXFNAAWFDEJA-UHFFFAOYSA-N 472.339 5.708 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)c4ccc(Br)cc4)sc3n2)cc1OC 661402 ILEGMDWIOYDZIS-UHFFFAOYSA-N 469.360 5.556 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1 693069 LFJXBZMMTLTLMD-UHFFFAOYSA-N 460.342 6.175 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 865679 MNMHRTZUVUQURT-CZUORRHYSA-N 485.293 6.111 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cc5cc(Cl)ccc5[nH]4)cc3N2)cc1 1009154 MPOCSOUMDXDWFN-TZIWHRDSSA-N 487.913 5.917 0 40 JKAB Cc1ccnc(SCC(=O)N2c3ccccc3[C@@](C)(c3ccc(Cl)cc3)CC2(C)C)n1 1103164 FXUZVGHFFHHSPP-RUZDIDTESA-N 452.023 6.052 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nn2C(=O)c2ccc(Cl)cc2)cc1 1224401 OZNWWTZPZGWCSR-UHFFFAOYSA-N 462.962 5.326 0 40 JKAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)NCCc4ccccc4)n12)CC[C@H](C)C3 1376546 RZGVDYCXKPWUHF-INIZCTEOSA-N 479.675 5.038 0 40 JKAB CCC(C)(C)[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(OC)cc4)c4ccccc43)c2C1 1405396 NFEAUYCFARPLPX-SFHVURJKSA-N 477.626 6.937 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 1799720 JMONQMWZTFDXFU-UHFFFAOYSA-N 497.765 7.626 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1cc(Cl)ccc1Cl 1951300 QAEIXTPDHVACAD-UHFFFAOYSA-N 452.124 7.361 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3ccccc3Cl)c2C(=O)OC(C)C)cc1OC 2089055 MWKGTSPOARBABS-UHFFFAOYSA-N 489.977 5.668 0 40 JKAB COC(=O)c1c(NC(=O)c2sc3nc(C(F)(F)F)cc(-c4ccco4)c3c2N)sc(C)c1C 2089875 VWSJOYSEPVDDSH-UHFFFAOYSA-N 495.504 5.875 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2213601 MZYZVVPXDVYHFB-QFIPXVFZSA-N 472.497 5.609 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 2236472 MJVRJIUXXOVSOF-DEOSSOPVSA-N 498.560 5.732 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)cc1 2324339 JYDLEXKJRAYFIB-XMMPIXPASA-N 494.374 6.205 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)s1 2412759 JEANERVFJGAAIQ-QFIPXVFZSA-N 459.571 5.716 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(OC)cc2)cc1 2446529 HHYAKQRMKYLFSS-UHFFFAOYSA-N 486.641 6.325 0 40 JKAB CCN(CC)C(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC)c1C 2503072 ZPANDDVDHZXSOJ-UHFFFAOYSA-N 478.570 5.201 0 40 JKAB Cc1ccc(-c2cc(NC(=O)CSc3nc(O)c4ccccc4n3)n(-c3ccccc3)n2)cc1 2636849 BMUFXYINLZVVPT-UHFFFAOYSA-N 467.554 5.227 0 40 JKAB O=C(C(=O)N(Cc1ccccc1)c1ccccc1)c1cn(CC(=O)N2CCCCC2)c2ccccc12 3015389 BTGCWUIKAPOFGG-UHFFFAOYSA-N 479.580 5.070 0 40 JKAB CCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)nc1Sc1cccc(C(F)(F)F)c1 3049289 QNRWDMOVMFTWPI-UHFFFAOYSA-N 473.398 5.904 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc2)cc1 3238183 IQOPEDPUVAVEEH-UHFFFAOYSA-N 454.035 7.692 0 40 JKAB O=C(COC(=O)CSc1ccc2ccccc2c1Br)Nc1ccc(Cl)cc1 3255060 USBOYDVNINTCKK-UHFFFAOYSA-N 464.768 5.530 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCCCCC3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 3280485 BDKBHWJKAPGSBW-UHFFFAOYSA-N 462.663 6.035 0 40 JKAB Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl 3286149 RYPLMKSZYHCYOY-UHFFFAOYSA-N 497.720 5.099 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)c1C 3303989 DDQFQMNITRXRCR-UHFFFAOYSA-N 478.570 5.227 0 40 JKAB O=c1c2ccccc2nc(SCCOc2ccc(Cl)cc2Cl)n1-c1ccccc1Cl 3325280 QEEIBGVOBOKNKL-UHFFFAOYSA-N 477.800 6.517 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1C 3325427 HWMJIHJWVGWEKK-UHFFFAOYSA-N 465.600 5.112 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3ccc(Br)cc3)n2)c(OC)c1 3338886 BHEIQOZLVZEDNH-UHFFFAOYSA-N 465.394 5.321 0 40 JKAB aggregator CCCOc1ccc(OCCSc2nnc(COc3c(C)cccc3C)n2-c2ccccc2)cc1 3447526 BJWHVEZDIHFWFE-UHFFFAOYSA-N 489.641 6.423 0 40 JKAB Nc1nc2n(n1)[C@H](c1ccc(OCc3ccccc3)cc1)C[C@H](c1ccc(Br)cc1)N2 3642489 PSQROQYUTWPKOZ-YADHBBJMSA-N 476.378 5.348 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccnc2)n2nc(SCc3ccccc3F)nc2N1 8591652 HZISPGXJTJEBSA-QFIPXVFZSA-N 472.549 5.032 0 40 JKAB CCN(c1ccc(-c2csc(-c3cc(Br)ccc3OC)n2)cc1)S(C)(=O)=O 8704545 NWOWXBZDJXJIRI-UHFFFAOYSA-N 467.410 5.034 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CN[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)cs2)cc1 8749964 WRIJQNMGDHYCPK-AREMUKBSSA-N 479.646 6.038 0 40 JKAB CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1 8757121 SSQFLNGSXKALDR-UHFFFAOYSA-N 471.478 5.291 0 40 JKAB CCc1n[nH]c2c1C(c1ccc(OC)cc1)c1c(CC)n[nH]c1N2c1ccc(F)c(Cl)c1 8781431 XBBLVWUNLVBTHR-UHFFFAOYSA-N 451.933 6.022 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1ccsc1)c1ccc(F)cc1 8829183 LCDTZVWYGFPOLV-RUZDIDTESA-N 468.569 5.792 0 40 JKAB Cc1c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)oc2ccc(Cl)cc12 8869831 LVMDROUZJOZNMX-FQEVSTJZSA-N 474.022 5.522 0 40 JKAB O=C(O)C/C(=C\c1cccc(/C=C(\CC(=O)O)c2nc3ccccc3o2)c1)c1nc2ccccc2o1 8879742 BOXFBIWTBKKUTH-IWGRKNQJSA-N 480.476 6.000 0 40 JKAB O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc(Cl)s1 8921549 CFEHJLJELSUQHU-JOCHJYFZSA-N 490.806 5.214 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 8926528 DNKPDOTWMAGAHN-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB O=C(Nc1nc2ccc(Br)cc2s1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 8951744 ASLZJCJDRSXHSC-LJQANCHMSA-N 479.355 5.765 0 40 JKAB Cc1cc(S(=O)(=O)Nc2cc(Br)c3oc4c(c3c2)C(=O)CCC4)ccc1Cl 8974162 UYVMGYMLQUAAIH-UHFFFAOYSA-N 468.756 5.477 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9068403 GZKOLXBHKFTEJG-BDYUSTAISA-N 497.422 7.423 0 40 JKAB COc1cc(C(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(Br)cc2)cc(OC)c1OC 9090657 WVOASOGWPGZKAE-NRFANRHFSA-N 495.373 5.466 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)s1 9120311 WDBPSZCEHPMGMK-KRWDZBQOSA-N 472.636 5.253 0 40 JKAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)c3sc4sccc4c3Cl)n2)cc1 9220057 LEUPMTWSUKYFJZ-UHFFFAOYSA-N 470.022 5.364 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)cc1C 9234028 SPZGDERAACBJDN-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB COc1cc(-c2nnc(S[C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)o2)cc(OC)c1OC 9283914 QMQIJGKTRWBPCX-QFIPXVFZSA-N 495.532 5.374 0 40 JKAB CCC1=Nc2ccccc2N=C(NC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1c1ccccc1 9305058 BDEMIFZTWQRPOY-XMMPIXPASA-N 457.530 5.452 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1Br 9308200 WEBHCLQTNWVVGT-UHFFFAOYSA-N 481.803 5.024 0 40 JKAB CSc1cccc2sc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)nc12 9325761 MMADXOVYMIPPAD-UHFFFAOYSA-N 469.613 5.380 0 40 JKAB COc1cc(-c2c(NC(=O)c3ccccc3Cl)sc3ccccc3c2=O)cc(OC)c1OC 9328023 KMSSFGVXVVGUQO-UHFFFAOYSA-N 481.957 5.860 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@H](c1ccccc1)C[C@H](c1ccccc1)N2 9346067 ZCTKEXJFRDCAIM-QXDWNANASA-N 451.530 5.085 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)C3CCC(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)CC3)cc2)cc1 9371449 QNGZCVKHJVJROG-FCXCUAAYSA-N 470.569 5.092 0 40 JKAB COc1ccc([C@@H]2CCCCCN2C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 9463718 QBLAGAGICNAUTN-DEOSSOPVSA-N 499.449 5.454 0 40 JKAB CCOC(=O)[C@@H](Sc1nnc(CNc2cccc(OC)c2)n1C1CCCCC1)c1ccccc1 9466879 KIDNNKXMJKNAHK-DEOSSOPVSA-N 480.634 5.801 0 40 JKAB COc1ccc(-c2cc3ccccc3n2C[C@@H](O)Cn2c(Cc3ccccc3)nc3ccccc32)cc1 9557277 VENREUPGBICHPA-AREMUKBSSA-N 487.603 6.319 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 9572406 OFOQBHKKPXHMJZ-UHFFFAOYSA-N 474.348 5.506 0 40 JKAB CCN(C(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1ccc(F)cc1 9646548 SMOWZMNIPNFUPR-SFHVURJKSA-N 485.604 5.238 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)c1ccccc1Cl 9713540 IKNHSNJQLYNRDU-UHFFFAOYSA-N 495.004 5.037 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(CN3CCCC3)n2-c2ccccc2)c2ccccc2)cc1 9872134 XHNWEZYJCHTCND-SANMLTNESA-N 483.641 5.644 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N(Cc1ccc(F)cc1)C1CCCCC1 9950844 MSWVIMGUGFPRLE-UHFFFAOYSA-N 464.566 5.811 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccc(OC)cc1 10007677 OJMIVFHYGZOMDH-UHFFFAOYSA-N 485.613 5.832 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc2oc(Cc3ccccc3)nc2c1 10120100 HZXUUYHSLLYNKR-SDNWHVSQSA-N 489.358 7.637 0 40 JKAB Cc1ccc(CSCCNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1 10333119 BHKKGLQYDPHZEE-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Br)cc3F)c2C)cc1 10333704 SUIIXBZVUOWKJQ-UHFFFAOYSA-N 477.355 5.258 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(NCCc3ccccc3)s2)cs1)c1ccccc1F 10777567 VXIMWALDFBQNTO-UHFFFAOYSA-N 485.635 5.765 0 40 JKAB CCCCOc1ccc(C(=O)N(Cc2ccco2)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1 10835828 FJWDYQKALRBITA-UHFFFAOYSA-N 484.599 5.319 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)c(Br)c1 12105349 MMDZYVAUIQCTGB-UHFFFAOYSA-N 493.430 5.660 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)o4)=NN32)cc1 12194878 ULDXLLGPEGVPQY-UGKGYDQZSA-N 455.377 6.315 0 40 JKAB CCc1ccccc1NC(=O)c1sc2nc(-c3ccc(C)cc3)cc(-c3ccco3)c2c1N 12250051 JTAUOLNBLHYLOC-UHFFFAOYSA-N 453.567 6.929 0 40 JKAB Cc1oc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)Nc1nc(-c2ccc(Br)cc2)cs1 12372393 OTCZVHXHJDBABX-UHFFFAOYSA-N 497.458 7.194 0 40 JKAB COc1ccc(COc2ccc3cc(-c4csc(-c5ccc(OC)cc5)n4)c(=O)oc3c2)cc1 12407815 KSCUBUWGJAADEQ-UHFFFAOYSA-N 471.534 6.180 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(OC)cc32)cc1 12486409 NNFKFIMIFWNICK-UHFFFAOYSA-N 450.336 5.290 0 40 JKAB O=C(Nc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 12536920 IMOUDLUPQXCLNM-UHFFFAOYSA-N 477.973 5.383 0 40 JKAB OCCn1c(CSc2nnc(Cc3cccs3)n2C2CCCCC2)nc2ccc(Cl)cc21 12547427 FRKGNXLOZMEGES-UHFFFAOYSA-N 488.082 5.723 0 40 JKAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@H](c2cccc(Oc3ccccc3)c2)N1 12559597 KTAJUDJDXLXRDB-MHZLTWQESA-N 475.573 7.011 0 40 JKAB C[C@H]1C[C@H](N(C(=O)/C=C/c2ccco2)c2ccccc2)c2ccccc2N1C(=O)/C=C/c1ccco1 12559893 DBBFARRRJOFORE-XBYUGLQJSA-N 478.548 6.499 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 12599892 KRNVBAWJRPOJQV-STSQHVNTSA-N 451.588 6.124 0 40 JKAB COc1ccccc1CN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)c1ccccc1OC 12644679 AKFNIXQRGQNNTQ-UHFFFAOYSA-N 456.542 5.005 0 40 JKAB COc1ccc(-c2c/c(=N/c3ccc(C(=O)NCc4ccccc4)cc3)c3cc(C)ccc3o2)cc1 12645109 GIIQYPCZZYSAEY-MDVFONAFSA-N 474.560 6.579 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1c2ccccc2Sc2ccc(Cl)cc21 12678458 GBFSVHHDBZYVQY-UHFFFAOYSA-N 469.950 6.451 0 40 JKAB O[C@H](COc1cc(Cl)ccc1Cl)CSc1nnc(-c2cccnc2)n1-c1ccccc1 12739453 CUSFKUUQKLNRHR-GOSISDBHSA-N 473.385 5.168 0 40 JKAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)N[C@@H](c1ccccc1)c1cccs1 12759061 BJPSWVDDULSZMD-IBGZPJMESA-N 485.432 5.294 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 12778922 WSXLTBVWSUKUMF-UHFFFAOYSA-N 499.460 5.513 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 12849369 VSIHVXJNRRILEB-SWLSCSKDSA-N 478.780 6.061 0 40 JKAB CCOC(=O)c1cc(Cl)c(OCC(=O)N[C@@H](c2ccc(OC)cc2)C(C)C)c(Cl)c1 12925343 BBPSYUCMQMYYSI-HXUWFJFHSA-N 454.350 5.071 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)cc1 13055943 NZKVLYIDLSAZEB-KRWDZBQOSA-N 466.534 5.049 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)c1cccs1 13114358 IRUYVPXZQJUVJN-QGZVFWFLSA-N 466.607 5.358 0 40 JKAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1ccc(Cl)cc1Cl 13149914 WOEXGEVEFLEEJC-UHFFFAOYSA-N 467.312 5.037 0 40 JKAB CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 13496588 HTEFFQPYEGDMFT-GDLZYMKVSA-N 498.648 5.776 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)nc(N3N=C(c4ccccc4)C[C@]3(O)C(F)(F)F)n2)c1 13643073 XZFYHEIYVVCQGT-FQEVSTJZSA-N 482.384 5.036 0 40 JKAB COc1ccc2c(=O)c(Oc3ccc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)coc2c1 13691741 PJQGJARJISBCAR-UHFFFAOYSA-N 490.943 5.210 0 40 JKAB biogenic Cc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(C)c(C)c3)c2Cl)cc1C 13960709 YDJMWZDKJZXOBN-UHFFFAOYSA-N 453.388 7.945 0 40 JKAB Cn1c(COc2ccc(Cl)cc2)nnc1S[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 14128570 QHSHTTJXGGGSOO-QFIPXVFZSA-N 482.968 5.659 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1F)c1ccc(F)cc1 14292041 GBOFEGFJVWFMQW-UHFFFAOYSA-N 478.520 5.285 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1oc2ccccc2c1CSC1CCCCC1 14359835 QSLZPTPEISTOMZ-UHFFFAOYSA-N 497.613 6.160 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 14400247 GOBYVHYBDMBUHU-ZDUSSCGKSA-N 499.803 5.854 0 40 JKAB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)o3)o2)cc1 14706859 MKJNTZWCMSSKQT-UHFFFAOYSA-N 492.959 5.698 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2ccc(F)cc2)cc1OC 15042482 CNBZQTFGRUYMQJ-IBGZPJMESA-N 456.564 5.374 0 40 JKAB COc1ccc(Br)cc1[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(F)cc1 15081853 RCZXJCNAYXAMIT-CQSZACIVSA-N 476.323 5.498 0 40 JKAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccccc1 15305847 RXKIFPMKGZZJJH-AMDXRBSFSA-N 495.756 5.877 0 40 JKAB COc1cc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c(OC)cc1Cl 15474544 WXFIEYMMNUVGJJ-UHFFFAOYSA-N 451.331 5.577 0 40 JKAB CCOC(=O)c1ccc(-c2ccc([C@@H]3N=C(O)c4c(sc5c4CCN(C(C)C)C5)N3)o2)cc1 15947076 SDIIJIIZINNLGC-JOCHJYFZSA-N 465.575 5.380 0 40 JKAB COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@@H](c2ccc(Cl)cc2)[C@@H]2CSCN21 15970682 RGTNNAVPXXMIQX-RHQSAMMMSA-N 497.041 5.229 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)OCC(=O)c1ccc(C2CCCCC2)cc1 16043907 ILKMSARBKCEUIT-HHHXNRCGSA-N 469.581 6.022 0 40 JKAB Cc1ccc(Nc2nnc(SCC(=O)N3CCC[C@@H]3c3cccs3)s2)cc1Cl 16325560 IVAWMFHXMDYYCT-OAHLLOKOSA-N 451.042 5.761 0 40 JKAB CCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccc(Cl)cc1 16688454 YVUSOHSWWFBSMM-UHFFFAOYSA-N 461.787 5.765 0 40 JKAB CC1(C)[C@@H](C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)CC[C@]1(C)C(=O)O 16740838 LZOKPFMTLUKPQV-WXTAPIANSA-N 462.571 5.507 0 40 JKAB COc1ccc(N(CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c2n[nH]c(=S)s2)cc1 16768822 BLBNOUMIMSLDHI-UHFFFAOYSA-N 475.810 5.946 0 40 JKAB COc1ccc([C@]2(O)c3cccc(Cl)c3[C@](O)(c3cccs3)c3cccc(Cl)c32)cc1 16949813 YMMWOIXDGZPPIO-LOSJGSFVSA-N 469.389 5.945 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CCc2csc(NC(=O)NC3CCCCC3)n2)cc1 16978786 QCLLZCVXUHYHRF-UHFFFAOYSA-N 472.611 5.126 0 40 JKAB CCOC(=O)N1CCN([C@H](c2cccs2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 19880314 UHPIZKGQRQSAOJ-JOCHJYFZSA-N 483.659 5.542 0 40 JKAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 20234307 XORCXVFPPKJYET-UHFFFAOYSA-N 490.556 5.239 0 40 JKAB CC(C)N1CCc2c(sc3ncn4nc(CSc5nc6ccccc6s5)nc4c23)C1 20332186 LENZPAPHGBVKMP-UHFFFAOYSA-N 452.634 5.008 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)c2C(N)=O)C1 20581460 PKDFPKBPWWKKEI-OAHLLOKOSA-N 499.592 5.558 0 40 JKAB Cc1cc(N2CCN(c3cccc(Cl)c3)CC2)n2nc(C(F)(F)F)c(-c3ccc(F)cc3)c2n1 21799156 YVNHOEVWRVGSLR-UHFFFAOYSA-N 489.904 5.843 0 40 JKAB O=C(c1ccccc1)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2cnc(-c3ccccc3)cc12 25584446 STAQKWPQOFPOAY-UHFFFAOYSA-N 478.551 7.130 0 40 JKAB COCCCNC(=O)c1c(NC(=O)c2oc3cc(C)c(C)cc3c2C)sc2c1CCCC2 26779449 XKWLMCBXIAVXHV-UHFFFAOYSA-N 454.592 5.317 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1Cc1cccnc1 26842455 QXNIOCNXIGMQGW-HXUWFJFHSA-N 481.733 5.349 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N1C 27023618 FNTLXZSLULURQJ-VWLOTQADSA-N 484.581 5.314 0 40 JKAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 27795786 ALIFFAAEUQVAEU-LJQANCHMSA-N 473.982 5.201 0 40 JKAB COc1ccc(-c2nc(-c3cccc(NC(=O)Nc4ccccc4C(F)(F)F)c3)no2)cc1OC 28221843 YTPDDIHIHJLRRC-UHFFFAOYSA-N 484.434 6.084 0 40 JKAB COc1ccc(C(=O)O[C@@H](COc2ccc(Cl)cc2)CSc2ccc(Cl)cc2)cc1 28292849 CQCZLRINYZRHKK-NRFANRHFSA-N 463.382 6.399 0 40 JKAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 30848644 QKKGFLKKFDOQFF-MHZLTWQESA-N 465.593 7.164 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 30943178 RTFBRAMBFKBAIJ-HXUWFJFHSA-N 467.396 6.075 0 40 JKAB COc1ccc([C@H]2[C@@H](C(=O)Nc3cc4c(cc3Cl)OCO4)CCC(=O)N2c2ccc(C)cc2)cc1 32496408 NQKMOWYFNGBHFS-FNZWTVRRSA-N 492.959 5.509 0 40 JKAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2SCc2c(C)noc2C)cc1OCC 32966662 ATDPCCANKQPRTF-UHFFFAOYSA-N 497.617 5.092 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1)Nc1ccc(Cl)cc1 33000695 AHDVBHLRHWQAPB-UHFFFAOYSA-N 471.966 6.072 0 40 JKAB Cc1ccc(CSc2nc3cc(C(=O)NC4CCCC4)ccc3c(=O)n2-c2cc(C)cc(C)c2)cc1 33077679 OASMIUVGULSXGQ-UHFFFAOYSA-N 497.664 6.276 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1 33653325 SCZOEPLSCLEZNF-UHFFFAOYSA-N 462.958 5.803 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2c(C)noc2C)cc1Br 35671703 ORFCFFFMLRPMNX-UHFFFAOYSA-N 469.291 5.292 0 40 JKAB CCc1cccc2c(/C=C3\NC(=S)N(CC)C3=O)cn(Cc3ccc(Cl)cc3Cl)c12 39556548 RQWNJEBWPAEDLW-JMIUGGIZSA-N 458.414 5.636 0 40 JKAB Cc1ccccc1-c1noc(-c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4C)C3)cc2)n1 46018695 VJDLLQUQDCQSSJ-FQEVSTJZSA-N 452.514 5.012 0 40 JKAB O=C(CC1CCCCC1)Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCCC2)cs1 57761838 DZWWJXGORHOCOL-UHFFFAOYSA-N 465.663 6.579 0 40 JKAB Cc1nc(N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c2c(-c3ccccc3)csc2n1 58171273 GOCHUDMYVGPIFL-UHFFFAOYSA-N 471.630 5.044 0 40 JKAB O=C(CCCc1ncc(-c2ccccc2)o1)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1 84563003 XTZHEASCIIJQPI-UHFFFAOYSA-N 466.969 5.084 0 40 JKAB O=C(c1cccs1)N1N=C(c2cccc(Br)c2)C[C@@H]1c1nc2ccccc2[nH]1 89866472 VCCXIMPETMEQHE-GOSISDBHSA-N 451.349 5.378 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccc(Cl)cc2)C[C@@H]1c1ccccc1 95945942 LPSANHSLRPPQCB-RUZDIDTESA-N 453.973 6.951 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c(C)c1 102765691 XIPBWSMXBRJSGS-XPWALMASSA-N 467.352 5.661 0 40 JKAB CCOC(=O)c1c(N/C=C2/C(=O)N(c3ccccc3Cl)C(=O)c3ccccc32)sc(C)c1C 103004207 XKBQEYGJOVOJEJ-QGOAFFKASA-N 480.973 5.835 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2F)cc(Br)c1OCc1ccc(C)cc1 108154726 STVILJCWIWFNNW-UHFFFAOYSA-N 458.327 6.127 0 40 JKAB COc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)cc1Cl 113480131 JHJZFVOPVXZOOE-NRFANRHFSA-N 498.029 5.582 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21 138287923 PAYZITFDTRNZCS-KEZOAJOQSA-N 489.358 5.266 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 222575056 XZQQGFZKLAPFSJ-UHFFFAOYSA-N 499.017 5.077 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 222691755 FPDUNYGMJJGAGF-QHCPKHFHSA-N 487.427 5.857 0 40 JKAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 222895403 NIAYPVKAYVTSNA-VQTJNVASSA-N 460.372 5.626 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222900637 CXZLTWUQECOWLO-OAHLLOKOSA-N 485.452 5.698 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223349626 UAMUXOWIQNRZJQ-HHHXNRCGSA-N 491.075 6.584 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1Cc1ccccc1 223395622 SETKIUHRGMRCFJ-BJKOFHAPSA-N 489.442 5.808 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 223483389 LPLQAXRICFGQLL-RBJSKKJNSA-N 456.630 5.401 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 223759305 ADRPVBKYXBNNOA-GOSISDBHSA-N 451.032 5.252 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 223778111 GULOVNWKMDEABQ-RPBOFIJWSA-N 485.565 5.534 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1C 224261991 GGCZAXSPJBJODC-JWQCQUIFSA-N 493.463 6.973 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1CSc1ccc(Cl)cc1 224389941 RDEURYKPRUYMDH-UHFFFAOYSA-N 453.007 5.603 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224486400 XAFNALQPXJBLIG-GOSISDBHSA-N 481.489 5.459 0 40 JKAB Cc1ccccc1N(Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1)S(C)(=O)=O 224644383 BPGCNPUZRZBICH-UHFFFAOYSA-N 485.609 5.199 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)cc1 224678836 QQXWSUKYSZOYND-JOCHJYFZSA-N 452.664 5.403 0 40 JKAB Cc1cccc(CN(C(=O)CCc2cccc3ccccc23)[C@@H](C)C(=O)NC2CCCCC2)c1 224728961 XWBTUFOGCVEMLN-QHCPKHFHSA-N 456.630 5.947 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 224762755 PMDBYOKRZUHQOI-QHCPKHFHSA-N 462.993 5.218 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224821222 NZNSVYYJOACIPZ-FQEVSTJZSA-N 456.627 5.483 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)cc1Cl 224954587 QFFINBODBBWTKN-GOTSBHOMSA-N 453.011 5.837 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 224972864 ICHKJBRQECXTAV-RUZDIDTESA-N 466.984 5.186 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1Cl 225155562 JHDVKLHHCWMONT-FQEVSTJZSA-N 495.845 5.123 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 225272618 REJNCRQDHBKMNF-ROUUACIJSA-N 479.448 5.828 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 225287931 DKFZSYBSIDRJDM-HHHXNRCGSA-N 472.629 5.239 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 225304942 QNZQIMWUWAISDM-HKUYNNGSSA-N 479.448 5.629 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225360103 ATPAWXOXNLFEFO-OAQYLSRUSA-N 493.431 5.031 0 40 JKAB CC1CCN(CCCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCCCC3)cc2)CC1 225548432 BQJVFQSKNGLNAN-UHFFFAOYSA-N 452.614 6.167 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 225606676 YDEINNBISJOBLW-XXBNENTESA-N 461.071 5.685 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)c1 225641023 FXWCHXHKNZZMDS-LEWJYISDSA-N 457.024 5.106 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC(C)(C)Cc3ccccc3)ccc2Cl)c1C 225659987 JPTXSJNTCBEZDL-UHFFFAOYSA-N 471.022 5.509 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225741821 FTKXAAMVYJHAHH-KSFYIVLOSA-N 499.866 6.056 0 40 JKAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)Nc1cc(Cl)ccc1Oc1ccccc1 225833422 PIWGJRWBUDOLGM-UHFFFAOYSA-N 495.966 7.421 0 40 JKAB COc1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225984898 TXIRKGLFCQWGRV-UHFFFAOYSA-N 488.101 5.708 0 40 JKAB CCN(C(=O)C(F)(F)F)c1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 226282173 ZLHMBPKGPCKEAI-UHFFFAOYSA-N 463.253 6.326 0 40 JKAB C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(-c3ccccc3F)c1)C[C@]2(C)NC(=O)C1CCCCC1 257209879 BSGHTVCCNYCESP-HMGSTIOGSA-N 463.637 7.214 0 40 JKAB CCOc1ccc(C(=O)N2CCC3(CC2)CO[C@@H]2c4cccc(OCC)c4OC(C)(C)[C@H]2C3)cn1 257251215 JPWRHAAGHZYLMI-XUZZJYLKSA-N 480.605 5.050 0 40 JKAB CCOc1cccc2c1O[C@@](C)(CCCC(C)C)[C@H]1CC3(CO[C@H]21)CN(C(=O)OC(C)(C)C)C3 257271675 MZHPQVDIFTXVOJ-AIUHUKMKSA-N 473.654 6.377 0 40 JKAB O=C(c1ccc2[nH]nnc2c1)N1CCC[C@@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 257335224 YJEPDIXCKZSDPY-QGZVFWFLSA-N 451.452 5.059 0 40 JKAB CC(=O)O[C@H]1C=C2C(=CC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)[C@]2(C)CCC(=O)C[C@H]12 257350562 YLJSYWPEEOESBD-IWRKNMJJSA-N 452.679 7.081 0 40 JKAB CC[C@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260939000 QAOOOQXKSVOQRC-IIBYNOLFSA-N 471.450 5.341 0 40 JKAB Cc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408543370 CZQPBGIYZVCXOE-UHFFFAOYSA-N 481.083 5.026 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccccc1F 408562314 YVYVFGODFYEUGO-UHFFFAOYSA-N 482.455 5.296 0 40 JKAB O=C(O)c1cccc(CSc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2)c1 408582048 LKKWPNKSZMIQIA-UHFFFAOYSA-N 469.282 5.915 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(Cl)ccc1C 408596758 UGAVYDHYECANFW-UHFFFAOYSA-N 466.994 5.723 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1ccccc1C(F)(F)F 408605783 NLXWPSCBLGKCRF-UHFFFAOYSA-N 484.883 5.177 0 40 JKAB O=C(O)/C(=C/c1cc(Cl)ccc1OCc1ccccc1Cl)Sc1nc2ccccc2o1 408632316 DERBYEIQQOTGQS-MTJSOVHGSA-N 472.349 6.931 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl 408657791 NORCHPLLXVKWBV-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5cccc(C)c5C)cc4)cc3)C(=O)[C@H]2C1 408679022 FYVPAZUGDNRPCC-FTJBHMTQSA-N 480.564 6.194 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccccc5)cc4)cc3)C(=O)[C@@H]2C1 408679077 GBNOKMIEXKQSMD-LOSJGSFVSA-N 479.536 5.037 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc4ccccc34)nn2-c2ccc(Cl)c(Cl)c2)c1 408696829 CIAABIIQAKFSAC-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc3nc(SCc4ccccc4Cl)sc3c2)[C@H]2C=C[C@H]1C2 408748842 CFZZTDGRGFMLAT-QCQDVHPSSA-N 471.003 5.703 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccccc2)cc1 409095366 HPISIISHCXPLKB-UHFFFAOYSA-N 456.398 6.932 0 40 JKAB O=C(O)c1cccc(COc2ccc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2)c1 409124173 JPIZIBRCEVHGIS-HYARGMPZSA-N 451.544 5.580 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1cc(C(F)(F)F)ccc1Cl 409142722 AVAKNRLQHHXZEU-UHFFFAOYSA-N 482.911 5.431 0 40 JKAB O=C(O)c1ccc(COc2ccccc2/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 409196301 YQRYKOMKPOHBBM-FYJGNVAPSA-N 465.914 5.858 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1Cl 409230345 YKAGMKFESDHDIN-CIAFOILYSA-N 483.351 5.674 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 409389951 RKGAATUYEPNABQ-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB COc1ccc2[nH]cc(C3=CCN(C(=O)Nc4ccc(C(=O)N5CCC(C)CC5)cc4)CC3)c2c1 515796161 ASOSJLFHMCARDZ-UHFFFAOYSA-N 472.589 5.370 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)N[C@H](CC(C)C)C(=O)O)cc2Cc2cccc(c2)C1 643579622 DWNZGMRMRIYJBD-AREMUKBSSA-N 480.649 5.281 0 40 JKAB CN1CCCCCOc2ccc(C(=O)NCC(C)(C)c3ccc(F)cc3)cc2Cc2cccc(c2)C1 643580196 QGJGFHIGEBGSHB-UHFFFAOYSA-N 488.647 6.119 0 40 JKAB CN(C(=O)OC(C)(C)C)C1CCC(Cc2cccc(-c3cnc4ccc(Cl)cn34)n2)CC1 2037845529 IAOHKWOMXBRWAB-UHFFFAOYSA-N 455.002 6.018 0 40 JKAB CCOc1ccccc1-c1cc(C(=O)N2C[C@H]3[C@@H](Oc4ccc(Cl)cc4)CC[C@H]3C2)n[nH]1 2037846832 ZFOVQBQBQUDNQP-GANZUKCXSA-N 451.954 5.058 0 40 JKAB O=C(O)CN(Cc1ccc(F)cc1Cl)C(=O)CCn1c(C2CCCCC2)nc2ccccc21 2037872558 BLQUJYINJSHXSH-UHFFFAOYSA-N 471.960 5.380 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 624562 ICCYEBXUUXBOAO-UHFFFAOYSA-N 487.821 5.790 0 40 JKAB CCC(C)(C)[C@@H]1CCc2oc3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc3c2C1 645623 XLBVRSRQQGMDQS-OAHLLOKOSA-N 476.436 6.537 0 40 JKAB CC[C@@H](Sc1nnc(NC(=O)c2cccc(C)c2)s1)C(=O)Nc1ccc(Br)cc1 679524 MKZOSKKTZIGMEA-MRXNPFEDSA-N 491.436 5.371 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccccc3Cl)n2-c2ccccc2)cc1 869016 TYZRFAJGZLMHMV-UHFFFAOYSA-N 463.994 5.572 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1Cl 881939 QDVIJPXSPKWBOP-UHFFFAOYSA-N 451.935 5.592 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1 886930 ULBNBUGWFBRAFE-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB Brc1ccc2c(c1)c1cc(Br)cc(Br)c1n2C[C@@H]1CO1 1065954 IMZAXSLZUQYAOH-SNVBAGLBSA-N 459.963 5.481 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccnc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 1336189 LZYMJPBQYKTYAM-DEOSSOPVSA-N 451.567 5.048 0 40 JKAB COc1ccc(C(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)cc1 1339513 QCYDYWLIPFSSMK-UHFFFAOYSA-N 450.589 5.079 0 40 JKAB COc1ccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1 1365067 XOSAFDOGDDHXCJ-QHCPKHFHSA-N 475.570 5.066 0 40 JKAB O=C(Oc1ccc2cc(Br)ccc2c1Br)N(c1ccccc1)c1ccccc1 1792718 QWTXBOGVWGMRIK-UHFFFAOYSA-N 497.186 7.702 0 40 JKAB CCN(CC)C(=S)SCC(=O)N1c2ccccc2[C@](C)(c2ccc(Cl)cc2)CC1(C)C 1805127 RMFSHOXHGODKAK-VWLOTQADSA-N 475.123 6.521 0 40 JKAB COc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1OCc1ccccc1F 2085618 LVPJAQYDRHGVMP-NDENLUEZSA-N 482.305 5.520 0 40 JKAB CCC[C@@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 2113334 KBVGQOPKBZOBBN-JOCHJYFZSA-N 475.541 5.434 0 40 JKAB biogenic CC(C)Cc1nc2sc3c(SCC(=O)NCCc4ccccc4)ncnc3c2c2c1CCC2 2236989 RLILDRREVRQOEZ-UHFFFAOYSA-N 476.671 5.378 0 40 JKAB Cc1ccc(CNC(=O)c2c(N)n(-c3ccc(F)c(Cl)c3)c3nc4ccccc4nc23)cc1 2249973 SQXFPHPTKJXNKX-UHFFFAOYSA-N 459.912 5.187 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccc(F)cc4)n12)C[C@H](C(C)C)OC3 2250826 HIGWTNVZSZMNCN-OAHLLOKOSA-N 460.625 5.590 0 40 JKAB CCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc(Br)cc2)c2ccccc2)C[C@H]1C 2300406 RKAWSHFVZHMTCG-KOSHJBKYSA-N 477.402 6.372 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@H](c2ccc(C)cc2)C[C@@H](c2ccc(Cl)cc2)N3)cc1 2413763 TYLNLXPSSXJOHX-ZEQRLZLVSA-N 487.991 5.576 0 40 JKAB O=C(CSc1nc2ccccc2s1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 2670639 VNDAIBYVMFRAKX-UHFFFAOYSA-N 466.440 6.381 0 40 JKAB COc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cccc(Cl)c2)c1 2720905 QSUXBBAYUWBBFG-UHFFFAOYSA-N 490.972 5.260 0 40 JKAB COc1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(F)cc3)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1 2962713 QNEAAFVEDUHQMJ-FBLLAGFSSA-N 497.979 5.287 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1NC(=O)Nc1ccc(Cl)cc1Cl 3101099 FWXDMSATLNTWER-UHFFFAOYSA-N 498.197 7.897 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c3ccccc3n2)cc1 3278466 VPMPFKIPWABCPD-UHFFFAOYSA-N 489.541 7.472 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)c1cc2ccccc2o1 3324655 ZNBHOXBMAJLIOW-UHFFFAOYSA-N 460.338 6.897 0 40 JKAB C[C@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1 3334637 BPISQWUUJAJHKR-KRWDZBQOSA-N 477.413 5.062 0 40 JKAB CC(C)N(C(=O)CSc1ncnc2sc3c(c12)CCCC3)c1ccc(Nc2ccccc2)cc1 3395551 PUYHKTZXEBAEMX-UHFFFAOYSA-N 488.682 6.847 0 40 JKAB Cc1cc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)c(C)n1C[C@@H]1CCCO1 3442658 DUCGYEDSGQSTOJ-IBGZPJMESA-N 493.654 5.234 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2nc(-c3ccccc3Cl)cs2)cc1 3469544 VVIYYGJPDMEWKA-UHFFFAOYSA-N 459.785 7.690 0 40 JKAB CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21 3767797 IRXFGICSOXYSCV-PKAZHMFMSA-N 494.570 5.411 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(-n4cccc4)cc3)c3cc(Cl)ccc32)cc1 4123144 QLEBQIOXYMBKPR-MUUNZHRXSA-N 470.956 5.447 0 40 JKAB CCc1ccccc1NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCC2 4211548 LZQVMOABAGTJIN-UHFFFAOYSA-N 469.404 6.066 0 40 JKAB CC(C)Oc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)cc1 6144313 NDXPOQFUGBXQGN-UHFFFAOYSA-N 489.959 5.157 0 40 JKAB COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 8717747 TZCXXBJZMMGAAJ-RUZDIDTESA-N 474.004 5.884 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)Cc3csc(-c4ccc(OC)cc4)n3)cc2)cc1 8753906 AVZMUIOZELKGEM-UHFFFAOYSA-N 473.554 5.261 0 40 JKAB CCOc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc(OC)cc4)cs3)c3ccccn23)cc1 8844890 GFKMMNAHZXFDLG-UHFFFAOYSA-N 469.566 5.950 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)NC[C@H]4CCCO4)sc3c2)cc1 8856319 VETGKDVOKDCMEN-HXUWFJFHSA-N 499.658 5.115 0 40 JKAB COc1cc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)ccc1NC(=O)c1cc2ccccc2o1 8900775 FDOIJMMVFTVLLZ-UHFFFAOYSA-N 488.393 5.511 0 40 JKAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N[C@@H]2C[C@@H](C)CC(C)(C)C2)s1 8912484 QLNFOAMBTLNGAL-IAGOWNOFSA-N 484.709 5.095 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OCc1ccccc1 8923429 UDQJKCOBGVMEHW-XMMPIXPASA-N 463.603 5.531 0 40 JKAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)cc21 8959699 FIZNLJTXINYCLI-UHFFFAOYSA-N 484.593 5.297 0 40 JKAB Cc1ccc(CN2CCC(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2)cc1 9063144 ZDQSYDCNFUKTOK-JOCHJYFZSA-N 455.602 5.337 0 40 JKAB Cc1cccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2)c1 9075798 UEYUDVBKIVCJIB-LFYBBSHMSA-N 498.751 6.123 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1cccc(Cl)c1 9086105 SWSDDKPVFNDNEN-JOCHJYFZSA-N 450.007 5.962 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCC(=O)NC(C)(C)C)cc1 9095222 DKCHAYLZEOCUKS-MUUNZHRXSA-N 465.597 5.993 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1OC 9158547 CANMXXPURPIZJS-MHZLTWQESA-N 498.579 6.051 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)c1 9159929 WRLVYSCNNZBKPS-FQEVSTJZSA-N 465.278 5.148 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nnc(COc2ccccc2Cl)o1 9170788 RBAKHQYMIIMDPN-NSHDSACASA-N 454.335 5.083 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCC[C@H]1c1nc2ccccc2s1 9220054 JLVJHBAGHLKUAN-NRFANRHFSA-N 463.584 5.074 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2Cl)C[C@@H](c2ccccc2)N3)cc1 9281301 DCRADOGIAWAJEU-WTMADIKRSA-N 485.975 5.738 0 40 JKAB Nc1ncc(-c2ccc(Cl)cc2)c(-c2ccc(OCc3ccc(F)cc3Cl)cc2O)n1 9292259 HPKJRYYRIHULOI-UHFFFAOYSA-N 456.304 6.123 0 40 JKAB biogenic CCCSC1=NC2(CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)N=C1c1ccccc1 9300104 XAMACYZAEYNXBA-UHFFFAOYSA-N 469.676 5.137 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1 9308344 XIFJWDOFRUEHSD-UHFFFAOYSA-N 477.977 5.277 0 40 JKAB COc1ccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccccc3)c(Cl)nc2c1 9334513 AJXAHUOZEIEQRZ-RUZDIDTESA-N 455.945 6.197 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 9345539 VIPVGUQBJJVGMS-YADHBBJMSA-N 465.003 5.928 0 40 JKAB O=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)C12CC3CC(CC(C3)C1)C2 9404518 JPHFOBRALGYHIV-UHFFFAOYSA-N 471.626 6.566 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1 9409014 YALZOQZOAOZQNF-MHZLTWQESA-N 471.557 6.080 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(-c3ccccc3)cc2)NC(=O)N1 9439295 BBTZQNMISAEVMM-QFIPXVFZSA-N 451.448 5.639 0 40 JKAB CSc1nc(NC[C@H](C)O)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CC(C)(C)OC4 9459796 IUFKJNGSKYZJLQ-ZDUSSCGKSA-N 466.632 5.272 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1 9508840 ZDHQMQUHPBIYRJ-UHFFFAOYSA-N 474.567 5.753 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)c1c(ncn3nc(-c4ccc(Cl)cc4)nc13)O2 9583782 YABUFOGCDFTQLE-QHCPKHFHSA-N 490.954 6.225 0 40 JKAB CSc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[C@@H](C)C3)cc1 9636130 CTHZUCUCWOJXPJ-CQSZACIVSA-N 450.654 7.124 0 40 JKAB CC[C@@](C)(NC(=O)[C@@H](C)Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Nc1ccccc1C 9659729 NNBGAHBNUFDBGX-LRTDBIEQSA-N 457.785 5.646 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)cc(=O)c3c2)c1 9660262 WZZNZXCLPMHVNP-UHFFFAOYSA-N 457.526 6.027 0 40 JKAB biogenic COc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)n2C)cc1 9729881 NFCFREZPKPHAFN-SFHVURJKSA-N 474.586 5.189 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3cc(C)ccc3C)nc3c(oc4ccccc43)c2=O)c1 9749727 LMJRLVGKBHKXAG-UHFFFAOYSA-N 499.592 5.547 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)c3cccs3)n2-c2ccccc2F)cc1 9792765 SEQOZLRQLORTHK-UHFFFAOYSA-N 455.536 5.031 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](Nc1ccc(N2CCCC2=O)cc1)c1ccccc1 9835830 XZMJMVDMPFNPRT-QHCPKHFHSA-N 487.909 6.278 0 40 JKAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(Cl)ccc32)cc1 9856150 HMNKDBKHXVVZMJ-UHFFFAOYSA-N 478.907 5.062 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)c4ccccc4)sc3c2)cc1OC 10041344 FZILAYSELAJODV-UHFFFAOYSA-N 464.568 5.541 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 10313165 WXWFJNBDDCPMSV-UHFFFAOYSA-N 466.324 5.831 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)cc1C 10313825 ACWKAWWBCCDHBV-UHFFFAOYSA-N 496.698 6.089 0 40 JKAB COc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)ccc1OCc1ccccc1 12194494 LWCKSRPSLLQXBB-FREGXXQWSA-N 462.549 6.517 0 40 JKAB O=C(CSc1cc(Cl)ccc1Cl)OCC(=O)N1CCC(Cc2ccccc2)CC1 12311500 STANZZBPTKMEEF-UHFFFAOYSA-N 452.403 5.110 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 12372465 IHVHSIQRNHNALW-UHFFFAOYSA-N 487.899 5.907 0 40 JKAB CCCN(CCC)S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)ccc2N2CCCC2)c1 12546820 DODNLKPAPSLHFJ-UHFFFAOYSA-N 464.031 5.003 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]5[C@@]6(C)CCC[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)cc1 12661551 YAHGOSRWKWIBRM-UIFZEWBQSA-N 489.656 6.010 0 40 JKAB biogenic CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)cc(CCC)c12 12662157 QUGQBUPXGIEVKH-NRFANRHFSA-N 465.546 5.445 0 40 JKAB biogenic Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc(C4SCCS4)cc3)c2c1C 12775336 SGIINAOZRXJGIY-UHFFFAOYSA-N 459.662 5.411 0 40 JKAB CC(C)N(C(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1)C1CC1 12949226 DHLGIYUQSHLYLZ-UHFFFAOYSA-N 483.033 5.749 0 40 JKAB C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1cc(Cl)cc(Cl)c1 13100818 MPDOMIPBDDSHLJ-GFCCVEGCSA-N 490.309 5.194 0 40 JKAB CC(C)Cn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nnc1-c1ccccc1F 13128119 CNBKLDFIXBSNRH-INIZCTEOSA-N 483.638 5.662 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4cc5c(s4)CC[C@H](C)C5)o3)n2)cc1OC 13128754 DMHNYJADSMNTAH-LBPRGKRZSA-N 470.576 5.282 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O 13495874 GCENOUYASGAZRW-HHHXNRCGSA-N 498.675 5.833 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)c1 13497966 BGWLQVZDHRULOE-VWLOTQADSA-N 466.578 5.272 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499558 XXCNFTRKFNSBOA-DEOSSOPVSA-N 492.693 5.882 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500330 LFRPDIROLQSVGC-MHZLTWQESA-N 496.615 5.172 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2n1CC(=O)N1[C@@H](C)CCC[C@H]1C 13562416 YKZXBHJKAFCSDO-BGYRXZFFSA-N 464.635 5.173 0 40 JKAB O=C(N1CCC(Nc2nc(C(F)(F)F)cc(=O)[nH]2)CC1)N1c2ccccc2Sc2ccccc21 13564891 RGKFFJORUOEAAN-UHFFFAOYSA-N 487.507 5.088 0 40 JKAB Cc1sc(NC(=O)c2ccncc2)nc1-c1ccc2c(c1)CCN2C(=O)c1cccc(F)c1 13564922 LANYVRGOEPWWJA-UHFFFAOYSA-N 458.518 5.108 0 40 JKAB O=C(Nc1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1)c1ccccc1 13632596 OLKYYPGSGRMZME-UHFFFAOYSA-N 465.578 5.584 0 40 JKAB O=C(NCCSCc1c(F)cccc1Cl)c1ccc(OCc2ccccc2Cl)cc1 13687670 XWUKUORSFDLIGW-UHFFFAOYSA-N 464.389 6.375 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 13786397 NGTTWHZZAPLEFE-HYBUGGRVSA-N 479.330 5.429 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)cc1Cl 14269118 DZEUTHOFSUXPCF-UHFFFAOYSA-N 462.958 5.857 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)cc3O)nc2c1 14270186 ZWUVWGWESCQRJD-UHFFFAOYSA-N 465.962 5.526 0 40 JKAB O=C(c1cc(S(=O)(=O)c2ccccc2)ccc1Cl)N1c2ccccc2Sc2ccccc21 14945019 UILFFGBSUIXGOA-UHFFFAOYSA-N 477.994 6.616 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc4c(c3)C[C@H](C)O4)on2)cc1 15669803 GUFWFRMNDGWTHH-KRWDZBQOSA-N 478.504 6.203 0 40 JKAB COc1ccc(C(=O)c2oc3cc(NC(=O)c4ccc(C(C)(C)C)cc4)ccc3c2C)cc1OC 15729420 KNFYDTDEGIQFLW-UHFFFAOYSA-N 471.553 6.539 0 40 JKAB biogenic CC[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(O)c(I)c2)N3)C1 15945429 ZCQGMCKXXKAHDF-JDNHERCYSA-N 454.333 5.002 0 40 JKAB CCOP(=O)(OCC)c1nc(C(c2ccccc2)c2ccccc2)oc1NCc1ccccc1 16753421 XMZLCFZOBIICFL-UHFFFAOYSA-N 476.513 6.358 0 40 JKAB COP(=O)(OC)c1nc(C(c2ccccc2)c2ccccc2)oc1NCc1ccc2c(c1)OCO2 16753682 JBFDEZTZXWCYFC-UHFFFAOYSA-N 492.468 5.307 0 40 JKAB COc1ccc2[nH]c(C)c(CCN(Cc3ccccn3)C(=S)Nc3ccccc3OC)c2c1 16977469 BDWLWKCJQIJUII-UHFFFAOYSA-N 460.603 5.330 0 40 JKAB Cc1ccccc1Nc1nc(N2CCN(c3ccc(F)cc3)CC2)nc2c1cnn2-c1ccccc1 17136011 YTRPFUOWVALQKY-UHFFFAOYSA-N 479.563 5.333 0 40 JKAB CCSc1nc2n(n1)[C@H](c1ccc(Br)cc1)C(C(=O)Nc1ccccc1C)=C(C)N2 17316827 ZRZKCGXIGHPFQQ-LJQANCHMSA-N 484.423 5.389 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Cc2cc(Cl)cc(Cl)c2O)c(Cc2ccc3ccccc3c2)c1 18194791 KFOIBKWQPGPXPP-UHFFFAOYSA-N 485.432 7.034 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(CN2CCCc3ccccc32)cc1 19931845 HIJDLJFFTWZJOO-UHFFFAOYSA-N 497.620 5.693 0 40 JKAB CCCc1c(-c2ccccc2)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O 19991302 AKDYACFODAAHCS-UHFFFAOYSA-N 464.613 5.301 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)c2)cc1 20108304 YYSYDXXVLRMKRE-GOSISDBHSA-N 485.049 6.238 0 40 JKAB COc1ccccc1CCN1COc2c(cc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)C1 20412310 FFHPZLDQVJDTRO-UHFFFAOYSA-N 455.554 5.404 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2cc(Cl)ccc2C)cc1 20482771 PHBIWDIPIPXOGJ-VWLOTQADSA-N 499.076 6.056 0 40 JKAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1)C12CC3CC(CC(C3)C1)C2 20512602 QINNWJGOPNYFNQ-UHFFFAOYSA-N 498.648 6.214 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccc(OC)cc3)CC2)N=C1c1ccc(OC)cc1 20578477 BSXMNDNJUWYIIB-UHFFFAOYSA-N 466.607 5.072 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4n4c(C(C)C)nnc34)c(C)o2)cc1OC 21658031 DOQCMYLCJHRHMM-UHFFFAOYSA-N 475.574 5.674 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)N[C@H](C)c3ccc(C)c(C)c3)n2Cc2ccco2)c1 23174945 KMHTVGGQOAUCEG-LJQANCHMSA-N 476.602 5.181 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(-c4ccco4)n3Cc3ccccc3)cs2)c1 23989473 ORCQIGWTQSDRDS-UHFFFAOYSA-N 460.584 6.011 0 40 JKAB O=C(Nc1ccccc1C(=O)OCc1ccc(-c2cnc3ccccc3n2)cc1)c1ccccc1 24522708 FLWSBVOQOWPTIN-UHFFFAOYSA-N 459.505 5.906 0 40 JKAB CCOc1ccc([C@@H](Nc2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 26770846 XEAIADYTSBXHOL-AREMUKBSSA-N 456.611 7.217 0 40 JKAB CCc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1 27525192 ZKIMDPCBYOKRQG-UHFFFAOYSA-N 472.614 5.756 0 40 JKAB O=C(Nc1ccc(Br)cc1Cl)c1ccc(Cn2cc(Br)cn2)cc1 27969884 MHOBDSSTYQYGRC-UHFFFAOYSA-N 469.564 5.362 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNc1ccccc1F 28296665 FMSXQMYFNLYLJW-RUZDIDTESA-N 464.584 7.204 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3cccc(CN4CCCC4=O)c3)cccc2c1=O 30129234 DGVVAYWKYFPPDZ-UHFFFAOYSA-N 452.510 5.143 0 40 JKAB CCc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccccc4OC)C3)nc3ccccc32)cc1 31903495 NBJJXISNYYZPMK-JOCHJYFZSA-N 469.585 5.597 0 40 JKAB Cc1oc(-c2cccs2)nc1CC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C(C)C 32900212 DAACJQBBYFOEDO-UHFFFAOYSA-N 456.955 5.395 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)C2CCCCC2)cc1Cl 35104981 DQBJVGUJACIEGZ-UHFFFAOYSA-N 493.069 5.743 0 40 JKAB CSc1cccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c1 35399740 UNIANQUWWAJREE-UHFFFAOYSA-N 489.000 5.414 0 40 JKAB Cc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c(C)c1 35400161 OOQLTNJKGVHOPJ-UHFFFAOYSA-N 484.987 5.617 0 40 JKAB CCc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(OC)c(Cl)c3)n2)cc1 38651896 WASIKTLBFCKZIU-UHFFFAOYSA-N 490.006 5.515 0 40 JKAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 38771750 RXKAJEZPJWJKIL-NRFANRHFSA-N 493.412 5.899 0 40 JKAB CC(C)(O)c1ccccc1[C@@H](CCO)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 44830424 KNXODXRBRJRKDI-VPWZINHRSA-N 458.001 6.800 0 40 JKAB COc1ccccc1N(Cc1nc(-c2cccc(Cl)c2)oc1C)S(=O)(=O)c1ccccc1 48989832 VCFFREURVDGYKN-UHFFFAOYSA-N 468.962 5.708 0 40 JKAB COc1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc(OC)cc2)cc1 51330405 MHVBKKGGIXDPCB-OZGDYYMZSA-N 469.541 6.413 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)CC2)cc1 57317174 ZDZKVPWCGHRYJD-UHFFFAOYSA-N 491.591 5.577 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccsc3c2=O)c1 57488346 GFQCYMASWKLCAJ-UHFFFAOYSA-N 461.612 5.284 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NCc1cccc(CN2CCCCCC2)c1 58080338 KJAVBDXLJSNWLK-UHFFFAOYSA-N 451.998 5.620 0 40 JKAB Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58160772 SNDGDDCUOQMQIB-UHFFFAOYSA-N 452.558 5.225 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 59477552 JJDKSFFUHYBUDT-NTCAYCPXSA-N 456.954 7.529 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)c1 67216476 JPACVADRILYFMS-UHFFFAOYSA-N 469.975 5.034 0 40 JKAB CC[C@H](C)c1ccc([C@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C(C)C)cc1 89942359 FDNDXCBTGPAKGY-QMHKHESXSA-N 451.032 5.182 0 40 JKAB CN1CCN(c2ncc(-c3ccc(C(=O)Oc4ccc(Cl)cc4)cc3)cc2C(F)(F)F)CC1 91695096 HIWGWTQZKXEWHC-UHFFFAOYSA-N 475.898 5.392 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3ccc(F)c(Br)c3)no2)cn1-c1cccc(F)c1 96324409 YLWADEORKIUKGO-UHFFFAOYSA-N 480.268 5.748 0 40 JKAB O=C(NC1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1)c1ccc(OC(F)(F)F)cc1 98212889 ISICACVOXGBDHZ-UHFFFAOYSA-N 464.875 5.028 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc1C 100405239 TVXYCWIUAPMZBM-NXPNQGMMSA-N 473.998 5.255 0 40 JKAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(C(F)(F)F)cc3)[C@H]2C(=O)N1Cc1ccccc1 100662935 GHNHHSUJFYEXIG-VSKRKVRLSA-N 486.877 5.406 0 40 JKAB Cc1cs/c(=N\c2ccccc2)n1CCCCCCn1c(C)cs/c1=N\c1ccccc1 100923337 PQWQJXSLJKTAFH-LBXGSASVSA-N 462.688 6.755 0 40 JKAB Oc1cc(/N=N/c2c(Br)cc(Br)cc2Br)c2ccccc2c1 101055477 UJVSVVYFETVQBM-QZQOTICOSA-N 484.973 7.248 0 40 JKAB C[C@@]12C[C@H](NC(=O)N1c1cccc(C(=O)Nc3ccc4c(c3)OCCO4)c1)c1cc(Cl)ccc1O2 101179730 GULNPGOJCLMOTO-RXFWQSSRSA-N 491.931 5.133 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OC(F)(F)F)cc3)C2=O)cc1 102761268 CPVCJMVMLUVMEX-RJGXRXQPSA-N 498.457 5.035 0 40 JKAB O=C(COc1ncnc2sccc12)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 104379680 XGUUHNZTZAENOS-ZOWOCMEMSA-N 460.515 5.079 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@H]4[C@H]5OC(=O)[C@]4(CCC5(C)C)CC[C@]23C)C1(C)C 105367589 LRSKMNLPUCXLLZ-URBRAKARSA-N 498.748 7.335 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 113481402 GGKPXRVPDABGKM-HXUWFJFHSA-N 496.386 5.517 0 40 JKAB CC(C)C/C=C/C(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 123319517 YGYAZLJSDLJTFP-LFYGTORZSA-N 496.820 9.542 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222703721 JMTOGOQGGGCUBL-MHZLTWQESA-N 493.047 5.303 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCCC2=CCCCC2)cc1OC 222806143 WCBKGSKGIYHQID-FQEVSTJZSA-N 499.051 5.324 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223028546 ARLQMORRTIMPNG-SANMLTNESA-N 480.605 5.167 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(F)cccc1Cl 223091354 DXEMKKHHINTVJA-CVEARBPZSA-N 468.997 5.183 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2ccc(C)cc2C)cc1 223163475 JWDQRSZAEOOVGM-QFIPXVFZSA-N 476.642 5.173 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)C 223254305 LGRSQJXVHNCKHB-OALUTQOASA-N 489.454 5.283 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 223329684 FZJDEYRENOHDIS-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccc(OC)cc2)cc1 223433346 AJESMBZAIFANRI-RRPNLBNLSA-N 484.625 5.452 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1C 223446968 AMUWUZKHXKXKDA-GOSISDBHSA-N 497.488 5.338 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 223487182 MNMODCLXTAENMH-HHHXNRCGSA-N 476.592 5.104 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 223527293 NUSOMNPXINAPGU-JIPXPUAJSA-N 493.047 5.446 0 40 JKAB Cc1ccccc1CN(C(=O)CCSc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1 223759269 UNTNBSZDNNIRMA-IBGZPJMESA-N 459.055 5.607 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1 223773548 XFZUBPHDYQTGDY-RPBOFIJWSA-N 475.017 6.020 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1 223785128 IPQWIJHRADNOEQ-RBUKOAKNSA-N 460.422 5.481 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 223792016 LWHYFSRRKOEYFC-NRFANRHFSA-N 451.394 5.096 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223805644 ZETXFMKJOIHIPU-NRFANRHFSA-N 450.623 5.147 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCC1 223903860 MAYBMLQLKVXCSC-GOSISDBHSA-N 493.500 6.011 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)S(C)(=O)=O)c1 224199100 QSBASFBLGVFOPN-UHFFFAOYSA-N 492.626 5.040 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224220962 DGOBNZNPGIVBCS-MHZLTWQESA-N 491.075 6.136 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1C 224282063 KKFUAOHMYGDXCJ-JWQCQUIFSA-N 494.447 7.442 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224361188 NBLULFBZNUSYMH-UIOOFZCWSA-N 491.035 6.965 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 224479692 XTULUMXLCUQHRL-FQEVSTJZSA-N 453.435 5.419 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccc(Cl)c(C)c1 224544848 MEYDHUBRJUIXGV-UHFFFAOYSA-N 487.983 7.671 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)c1 224624388 UCZGDCIVVMAKJR-BJKOFHAPSA-N 471.538 5.011 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(-c3ccccc3)c2)N1c1ccc(Oc2ccccc2)cc1 224654495 AJRWDPDWYULMSZ-VMPREFPWSA-N 488.616 6.842 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccn3C)cc2)cc1 224746364 OHKXANICCYADIR-RPBOFIJWSA-N 456.571 5.398 0 40 JKAB COc1ccc(C(=O)Nc2cccc3ccccc23)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224778927 USWYUGAPJNCHFE-UHFFFAOYSA-N 474.582 5.230 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)cc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224841764 HZOCVIZHCYWWRF-LJAQVGFWSA-N 498.667 5.690 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 224913013 RQRVKTNRZIRQSX-ZDUSSCGKSA-N 492.230 5.623 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 225165832 HYTSFDLXMWAPCP-JOCHJYFZSA-N 465.034 5.354 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 225280866 XNIYKPJJZLGCEZ-GDLZYMKVSA-N 486.656 5.710 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 225285459 LYMCJKGGEVFNQD-DLBZAZTESA-N 467.462 5.808 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 225456762 ZOECAQVMDNCKTQ-MUUNZHRXSA-N 491.075 6.056 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 225572045 FQJBISNEMTYXLY-HSZRJFAPSA-N 485.411 5.067 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 225634559 BRDSOXIZAKVKDD-VGSWGCGISA-N 465.034 5.434 0 40 JKAB C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C 253589634 KASALCUNLBTNAA-AXKXBONZSA-N 472.710 5.601 0 40 JKAB endogenous,in-man COc1ccccc1-c1ccccc1CN1CCC2(CC1)C[C@H](Cc1ccc(F)cc1)N(C)C2=O 257247167 IXTKNKGFYNAVLP-VWLOTQADSA-N 472.604 5.557 0 40 JKAB O=C(N1CCC[C@H]1c1cccc(Cc2ccccc2F)n1)C1(Cc2ccccc2)CCOCC1 257264872 LWICNFJUMWFRKD-MHZLTWQESA-N 458.577 5.515 0 40 JKAB Fc1cccc(Cc2cncc([C@H]3CCCN3Cc3ccccc3OCCN3CCCC3)n2)c1 257269550 MQLPDDRMUOBZSH-HHHXNRCGSA-N 460.597 5.018 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 408561119 QTEVDROWWIXVJH-UHFFFAOYSA-N 495.384 5.454 0 40 JKAB Cc1ccc(C)c(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(Cl)c3)cc3cc(Cl)ccc32)c1 408582842 YBLHWKRGLCDSSG-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)ccc1OCc1ccc(Br)cc1 408603136 AXJUNRYPCOLTBC-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(Cl)cc4Cl)CC3=O)cc2)cc1 408642419 DUKVUZTTZYPFOM-KRWDZBQOSA-N 498.362 5.873 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1C 408648096 XPOPRQXHJNVZMI-NRFANRHFSA-N 474.557 5.235 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccccc1C(F)(F)F)Nc1ccc(Cl)c(Cl)c1 408663322 HOVCDYJBECPSLZ-UHFFFAOYSA-N 477.266 5.303 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 408667429 QQXJUHCNGIXUDE-WPSZSDGUSA-N 486.008 6.062 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc4ccccc34)cc2)cc1 408669675 YBAJXPIGYWSPDE-UHFFFAOYSA-N 496.563 6.231 0 40 JKAB COc1ccc(C(=O)C[C@H](C(=O)c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 408683325 LCTZKUAYRBECQG-HSZRJFAPSA-N 491.392 5.609 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2cccc(Cl)c2C)n1 408698563 OCNWJSPZHGGFTR-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2cccc3ccccc23)nc1-c1cccc(Cl)c1 408698806 PRGYDOYOIBTHDD-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2F)C1=O)Nc1ccc(F)cc1 408885417 ZLMYLHXYBUCSDV-XKZIYDEJSA-N 480.492 5.219 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1ccc(Cl)c(Br)c1 409005163 ZNDOAKBLGDTRQO-FQEVSTJZSA-N 457.755 5.602 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2cccc(Br)c2)cc1 409027200 BZPCONBXXAXTMN-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 409035915 QPRYOHUWVOFJGC-BKUYFWCQSA-N 487.383 6.316 0 40 JKAB CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1Cl 409061815 IPRISDJUMWHELI-YVLHZVERSA-N 499.803 5.193 0 40 JKAB CCCc1sc2nc(SCc3ccccc3F)n(-c3ccc(OC)cc3)c(=O)c2c1C 409109739 KHXHZIOVEWIWPM-UHFFFAOYSA-N 454.592 6.148 0 40 JKAB CCCc1sc2nc(SCc3ccc4ccccc4c3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409118210 NKSSZLAHRWSNAW-UHFFFAOYSA-N 486.662 7.162 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2CC)cc1 409150558 CFMDDTVQASNBBX-INIZCTEOSA-N 459.015 5.693 0 40 JKAB Cc1ccccc1OCc1nn(CC(=O)Nc2c(C)cc(Br)cc2C)c(=S)o1 409153919 IYUSNXLFUVVKAZ-UHFFFAOYSA-N 462.369 5.111 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 409177416 DRVYIULEIMLNPR-MHZLTWQESA-N 483.409 7.123 0 40 JKAB O=C(CN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)Nc1ccc(Br)c(Cl)c1 409216858 PAAXEUSITWDMTR-AQHRCUNFSA-N 477.767 5.334 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1ccccc1F 409226986 WXUIMLBZCVFTCZ-ZVHZXABRSA-N 477.513 5.333 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1 409246112 FCRZWEZTGHFQBV-WPWMEQJKSA-N 462.549 6.129 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(C)C)cc3)C2=O)c(C)c1 409374506 RJCQLIWNTHUFMI-MTJSOVHGSA-N 452.576 5.322 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 409412045 QLNHWIROKUFXGM-UHFFFAOYSA-N 458.539 5.319 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccc(Cl)cc3)ccc2O1 585264633 IOJLSKHCWZWKOZ-MHZLTWQESA-N 498.406 6.047 0 40 JKAB CCc1nccn1CCOc1cccc(CN2CCC[C@](O)(COc3cc(C)ccc3Cl)CC2)c1 585273433 OIDBFNADRPJAPC-MUUNZHRXSA-N 498.067 5.282 0 40 JKAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1cc3ccc(C)cc3[nH]1)[C@H]2Cc1ccccc1 2037845916 HOVRBUDVDNVOMK-AFBVCZJXSA-N 455.602 5.092 0 40 JKAB O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1 627184 DTPCNUHGVJIIKP-MOPGFXCFSA-N 476.404 5.150 0 40 JKAB O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)n1)c1ccc(Cl)cc1Cl 682213 PNAXPHXOGIAVMB-UHFFFAOYSA-N 455.128 6.200 0 40 JKAB Cc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc23)cc1 688944 DZQQUPUYKMWDIF-UHFFFAOYSA-N 475.268 5.738 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@H](C)c4ccccc4)c(Cl)c3n2)cc1 848623 WFJSJYGXUZMORZ-CQSZACIVSA-N 458.871 5.868 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2c1 883330 FCYAKIIJASIFAD-UHFFFAOYSA-N 486.515 5.246 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1cc(C(F)(F)F)ccc1Cl 924492 CNAWDCVPLJBYCT-UHFFFAOYSA-N 495.958 6.248 0 40 JKAB Cc1nc(NC(=O)c2ccc(Br)cc2)sc1C(=O)Nc1ccccc1Cl 1379012 SJWWHZUQPNCUFF-UHFFFAOYSA-N 450.745 5.372 0 40 JKAB CCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@H](C(C)C)OC3 1902060 OTGWBJYWFNNIGQ-IBGZPJMESA-N 458.649 5.835 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1Br 2062265 IWMIDLPLMRNXIF-UHFFFAOYSA-N 471.738 6.562 0 40 JKAB COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1COc1ccc(Br)cc1 2087459 ZNCJKDGFKMHECW-XMMPIXPASA-N 463.375 5.753 0 40 JKAB biogenic COC(=O)c1c(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)sc2c1CCC2 2087895 NIQJJXUGQASOGI-UHFFFAOYSA-N 481.624 5.426 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)cc1OC)N(C(C)=O)c1ccccc1-2 2104317 HZOFZBGQYYRFCQ-RUZDIDTESA-N 494.617 5.672 0 40 JKAB CC(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccc(Cl)cc1Cl 2181046 LCDDQYOLMVITGG-UHFFFAOYSA-N 461.395 6.102 0 40 JKAB COc1ccccc1[C@H]1C[C@H](c2ccc(Cl)cc2)Nc2nc(NC(=O)CCc3ccccc3)nn21 2231733 ALEZHCJDQJGEES-DHIUTWEWSA-N 487.991 5.658 0 40 JKAB COc1ccc(CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(OC)cc2)cc1 2374199 ZVHJMDDUAGBAHF-UHFFFAOYSA-N 459.615 6.541 0 40 JKAB CCC(NC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2)(C(F)(F)F)C(F)(F)F 2397550 NJTWILPUTSPVKV-UHFFFAOYSA-N 462.390 5.401 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1 2442461 PDRIUXWYJGFEIV-UHFFFAOYSA-N 473.385 5.932 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(C(F)(F)F)cc3)OC2=O)ccc1OCc1ccc(Cl)cc1 2624671 RPEHGCHFSPHOJZ-UDWIEESQSA-N 487.861 6.291 0 40 JKAB C[C@H]1C[C@H](Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)CC(C)(C)C1 2715033 DXEFNPCYGZGXET-RXVVDRJESA-N 489.461 7.477 0 40 JKAB COc1ccc(Cc2nnc(-c3cccc(COc4ccc(Br)cc4)c3)o2)cc1 2803846 FMFVJFMOVGCEPR-UHFFFAOYSA-N 451.320 5.678 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3c4c(nc5ccccc35)CCCC4)ccc21 3236842 NYNDIFILAZYAHX-UHFFFAOYSA-N 477.564 6.037 0 40 JKAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC1CCCCC1 3256320 HEODQKSXALJEMT-DTQAZKPQSA-N 463.965 5.198 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)Nc1ccccc1 3271526 JWQBXDHSJSUPAS-UHFFFAOYSA-N 493.430 5.681 0 40 JKAB C[C@@H](OC(=O)c1ccccc1C(=O)c1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3276527 KACGCRNTIOQLCB-CYBMUJFWSA-N 476.743 6.062 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc(=S)n(-c3ccc(OC)cc3)c2N)sc2c1CCCC2 3295254 GZPZWSWECKBKHQ-UHFFFAOYSA-N 489.644 5.228 0 40 JKAB Cc1cccc(Nc2nnc(S[C@@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)s2)c1C 3300850 UVRJZKZNAFKRDC-HNNXBMFYSA-N 467.645 6.141 0 40 JKAB O=C(CNc1ccc(I)cc1)N1c2ccccc2Sc2ccccc21 3343693 XTJCJELTGFBYCI-UHFFFAOYSA-N 458.324 5.533 0 40 JKAB O=C(OCC(=O)c1ccc(Cl)s1)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 3365764 CWSIANDHTKPFPE-UHFFFAOYSA-N 491.878 5.708 0 40 JKAB COCCCn1c(C)cc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)c1C 3442670 DCJWBDMSMVNLQO-UHFFFAOYSA-N 481.643 5.092 0 40 JKAB COc1cccc(CN(C)C(=O)c2cc3ccccc3cc2OCc2c(C)noc2C)c1OC 3446465 JSVQTEAFFBGOQP-UHFFFAOYSA-N 460.530 5.313 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nc(-c2ccccc2)cs1 3448556 VZVHVFZPEWEZSJ-UHFFFAOYSA-N 468.522 5.585 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 3629680 LNCOZAUYSAWJJH-UHFFFAOYSA-N 485.680 6.628 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)Oc2ccccc2)c2ccc3oc(=O)sc3c2)cc1C 3654070 DFZCEBXUJNBGSY-UHFFFAOYSA-N 469.540 5.174 0 40 JKAB C[C@H](Oc1ccc(Br)cc1Br)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2 8453329 ZAVSUENWVZIPSD-ZDUSSCGKSA-N 487.191 6.189 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl 8453375 DMQREVWNOHPKGM-UHFFFAOYSA-N 458.945 5.483 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 8670299 ZILYSVOCRFAUOS-HHHXNRCGSA-N 490.625 5.204 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3cc(C)ccc3C)CC2=O)cc1 8871525 JTEHSOVKIXJZOJ-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)COc1ccc(C2CCCCC2)cc1 8900360 RSXVMRCBRODDTI-UHFFFAOYSA-N 482.628 6.918 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc(Cl)s1 8922979 KKLOLIYOUMYCEK-OAQYLSRUSA-N 466.773 5.716 0 40 JKAB COc1ccccc1CN1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)Nc1cccc(C(F)(F)F)c1 8934558 MGMGZDJSLPZOCE-KRWDZBQOSA-N 485.553 5.576 0 40 JKAB Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 9015932 ODIDMQZZPSHRFJ-ZASNTINBSA-N 496.632 5.645 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)N2CC[C@H](C)Sc3ccccc32)n1Cc1ccccc1)N(C)C 9173552 AWWSWVYVGAVFBK-FPOVZHCZSA-N 495.718 5.349 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2)o1 9190843 SFIJLMXQJJBWPJ-FQEVSTJZSA-N 450.564 5.652 0 40 JKAB CCOc1ccccc1N(C(=O)Cc1cc(C(C)=O)ccc1OC)c1nc2ccccc2s1 9223100 JEUBJGCLBJONOH-UHFFFAOYSA-N 460.555 5.814 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccc4Br)nc3c1[C@H]2c1ccccc1 9303640 OXJPWRLWVKDNQC-FQEVSTJZSA-N 471.314 5.545 0 40 JKAB Cc1ccc(-c2nc(NC(=O)CSc3ncnc4[nH]ncc34)sc2-c2ccc(C)cc2)cc1 9563126 ZTFVGUMCEJTBAL-UHFFFAOYSA-N 472.599 5.491 0 40 JKAB O=C(COC(=O)c1ccc(-c2ccccc2)cc1C(=O)OCC(=O)c1ccccc1)c1ccccc1 9592362 HTIVUFXVXYURTL-UHFFFAOYSA-N 478.500 5.433 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21 9614507 GBIYMYNLJAVVSI-MGBGTMOVSA-N 489.615 6.793 0 40 JKAB COc1ccccc1-c1noc(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)n1 9867259 PAQUZNVXSSBCGE-UHFFFAOYSA-N 467.982 6.065 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccccc1Br 9892139 DODOQRCWCTYLFQ-UHFFFAOYSA-N 482.359 5.393 0 40 JKAB COc1ccc2sc(N(Cc3ccccc3)C(=O)c3cc(OC)c(OC)c(OC)c3)nc2c1 10187506 FETYQURXBIKVPG-UHFFFAOYSA-N 464.543 5.178 0 40 JKAB Cc1ccc(C)c(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2ccccc2Cl)c1 12474007 CXYJLTKPUGVBMW-UHFFFAOYSA-N 496.011 6.020 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(C(C)(C)C)cc3)=Nc3ccc(OC)cc32)cc1OCC 12485897 IIHNEZQZGVDFIA-UHFFFAOYSA-N 471.601 6.224 0 40 JKAB Brc1ccc(-c2nnc(CSc3nnc(C4CC4)n3-c3ccccc3)o2)s1 12534745 MPFAAVMYVSTCMA-UHFFFAOYSA-N 460.382 5.311 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)cc1 12563383 CCVGPSSIPPYTFZ-LEAFIULHSA-N 478.596 5.304 0 40 JKAB CCOc1ccc(-n2c(SCc3cc(C(=O)OC)c(C)o3)nnc2-c2ccccc2Cl)cc1 12568431 QRCODLBABFZFGD-UHFFFAOYSA-N 483.977 5.967 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2CCc2ccc(F)cc2)cc1 12600278 YNHYMKTYJIRPOS-MHZLTWQESA-N 473.573 5.504 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CN1C[C@H](C)O[C@H](C)C1 12602870 BKNYJMHKWWKAEI-KDURUIRLSA-N 478.614 5.307 0 40 JKAB COc1cc(-c2cs/c(=N\c3ccccc3Cl)n2C[C@@H]2CCCO2)cc(OC)c1OC 12632821 QICLCKUOMLFKIE-LDWQWDCMSA-N 460.983 5.307 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccc(-c3nc4ccccc4s3)s2)c2ccccc2)c1 12650139 AGBDDNBTQCISLZ-RUZDIDTESA-N 498.629 7.178 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccnc1Sc1ccccc1 12823334 MZWYQYHAJVQAOC-UHFFFAOYSA-N 479.911 5.616 0 40 JKAB COc1cc(NC(=O)c2cnn(-c3cccc(C)c3)c2C)c(OC)cc1NC(=O)c1ccccc1 12951339 AZAIYVYESOLKGT-UHFFFAOYSA-N 470.529 5.011 0 40 JKAB CC(=O)c1ccc(O[C@H](C)C(=O)OCc2ccc(C(=O)Nc3ccc(Cl)c(C)c3)cc2)cc1 13041624 MIBMHFXCLMDLCX-GOSISDBHSA-N 465.933 5.614 0 40 JKAB COc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2C[C@H](C)O[C@H](C)C2)cc1 13059209 GGOZONKTNSXQDC-ATLLOTDBSA-N 464.631 5.824 0 40 JKAB O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 13098161 PFZNUDMTXKNWCM-UHFFFAOYSA-N 498.317 5.898 0 40 JKAB Cc1ccc(Sc2ccc(NC(=O)c3ccccc3SCC(=O)NC(C)C)cc2)c(C)c1 13137796 NWXFCLGESVJZIB-UHFFFAOYSA-N 464.656 6.324 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)N(c3ccc(C)c(Cl)c3)c3nc4ccccc4s3)CC2=O)cc1 13150279 UBOQDWDXDHAPFR-SFHVURJKSA-N 476.001 6.284 0 40 JKAB Cc1ccc(-c2nnc([C@H](C)Sc3nnc(-c4ccccc4Cl)n3C3CCCC3)o2)cc1 13163524 AIQCYGVLIGJJFA-INIZCTEOSA-N 466.010 6.925 0 40 JKAB NC(=O)c1c(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)sc2c1CCCC2 13426551 YUELXLWYARZHMP-UHFFFAOYSA-N 480.640 5.128 0 40 JKAB COc1ccccc1CN(C(=O)c1ccccn1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1C 13502159 VGRXCIDVUMIGPP-HHHXNRCGSA-N 471.601 5.231 0 40 JKAB Cc1nc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)sc1C 13502533 BAMGSVWNWIEWBK-UHFFFAOYSA-N 472.665 5.145 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)cc1 13579200 RZPCWIRALHJENK-KRWDZBQOSA-N 450.922 5.014 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)Oc1ccccc1Cl 13870824 KDGXXNZZJGABTE-GFCCVEGCSA-N 485.824 6.129 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1cccc(Cl)c1 14270939 RUPSXQYSYFWREO-UHFFFAOYSA-N 463.994 5.633 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)c1 14273113 FMMNDMSPHDTELE-UHFFFAOYSA-N 464.176 6.283 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1C 14274446 FMXCZWBHZFBKIA-UHFFFAOYSA-N 475.570 5.564 0 40 JKAB Cc1cccn2c(NC(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)c(-c3ccccc3)nc12 14780156 POLOIVVPIMNKGV-UHFFFAOYSA-N 456.933 6.189 0 40 JKAB CC(C)O[C@H]1CCCC[C@H]1OC(=O)NCCCCCCNC(=O)O[C@H]1CCCC[C@H]1OC(C)C 15133506 ZTDMMRNZJKKLCG-NVPYSNMXSA-N 484.678 5.472 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)cc1 15439190 HAUFRVLTHFANFX-UHFFFAOYSA-N 495.782 5.164 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CN3CCCCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)c1 15946730 CUXMTUGTLXTRCH-HXUWFJFHSA-N 481.706 6.274 0 40 JKAB Cc1ccc(N2C(=O)C(=O)[C@](C(=O)O)(C(c3ccccc3)c3ccccc3)[C@H]2c2ccccc2)cc1 16292852 NPFKNCOPJQPVNK-JOMNFKBKSA-N 475.544 5.555 0 40 JKAB Brc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(Br)cc3)C2)cc1 16488741 JEDHOUQQONVHNM-NRFANRHFSA-N 456.181 6.567 0 40 JKAB O=C(NC[C@H]1CCC[C@H](CNC(=O)Nc2nc3ccccc3s2)C1)Nc1nc2ccccc2s1 16545439 PSYLYPMJSGKUMK-HOTGVXAUSA-N 494.646 5.656 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Nc3nnc(SCc4ccccc4Cl)s3)sc2c1 16736355 PFMWYJQYOUXTBN-UHFFFAOYSA-N 466.440 6.913 0 40 JKAB CSc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 16741608 IACSGQGAEVFQOR-LJQANCHMSA-N 480.542 5.371 0 40 JKAB CCCCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2ccsc2c1=O 16845758 VJCQQOKILUGPDF-UHFFFAOYSA-N 466.510 5.619 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1Cl)c1ccc(F)cc1 16956579 KLZVDFGMNHASJV-UHFFFAOYSA-N 463.321 5.620 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3c([nH]c4ccccc43)c2=O)cc1 17315086 XVTZJAQTMFFRCX-UHFFFAOYSA-N 489.984 5.894 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3cc(Cl)ccc3OC)CC2)N=C1c1ccc(OC)cc1 20578561 WLJQFZNYFJHLSG-UHFFFAOYSA-N 487.025 5.336 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1 21005667 BODDIBJPDDIPAC-AREMUKBSSA-N 485.540 5.051 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22318347 KLWHOCYUGIWAHG-SANMLTNESA-N 480.630 5.083 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430293 FPHZVSUMWGWPHB-RUZDIDTESA-N 450.604 5.075 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)/C=C/c2ccccc2)cc1 22535977 GTIHWVNTJZQNCW-LFIBNONCSA-N 454.353 6.417 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cccc(Br)c3)o2)cc1Cl 22712084 YFEUISRKAAYWBW-CSKARUKUSA-N 475.795 6.197 0 40 JKAB Cn1nc(CC(=O)Nc2cc(Cl)ccc2Oc2ccc(Cl)cc2)c2ccccc2c1=O 24943310 OWQPFTJQEMLQMP-UHFFFAOYSA-N 454.313 5.214 0 40 JKAB Cc1c([C@H]2c3ccccc3C(=O)N2CC(=O)NCCc2ccc(Cl)cc2)c2ccccc2n1C 27564049 XKFYIPADQVIEEK-HHHXNRCGSA-N 471.988 5.044 0 40 JKAB Cc1cc(C)c2c(CC(=O)N(C(=O)Cc3coc4cc(C)cc(C)c34)c3ncccc3C)coc2c1 27587318 DPCFMAVWOHCMDQ-UHFFFAOYSA-N 480.564 6.461 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccccc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 30954619 XMZJFUBVPBAANO-ZIAGYGMSSA-N 472.429 6.380 0 40 JKAB C[C@@H](C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)n1cnc2ccccc21 31834592 PPLXXJVTZAJPSK-HNNXBMFYSA-N 452.436 5.507 0 40 JKAB COCc1nnc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)s1 32501670 VSBMGMWDHBRBEO-UHFFFAOYSA-N 453.527 5.214 0 40 JKAB CC(=O)c1cccc(OCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 32956336 VSNOLTIQCILVEK-UHFFFAOYSA-N 456.420 5.178 0 40 JKAB COc1ccc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)cc1OCc1ccccc1 33039504 UTBFTXUMPNYCIJ-OVVQPSECSA-N 475.544 6.310 0 40 JKAB Nc1c(C(=O)c2ccc(F)cc2)sc(Nc2ccccc2)c1S(=O)(=O)c1ccccc1 33058246 COCJNMWGLWLXSC-UHFFFAOYSA-N 452.532 5.277 0 40 JKAB Cc1ccc(C(=O)O)cc1NC1=NC(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S1 35042739 WWNHREYJPZWZEG-WSDLNYQXSA-N 478.957 6.008 0 40 JKAB CC(=O)O[C@@H]1CC[C@@H]2C(=CC[C@@H]3[C@@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)C1(C)C 35361472 CQQNBMVDVWGBMD-SEPABFAMSA-N 468.766 8.740 0 40 JKAB biogenic O=C1N/C(=N/c2ccccc2Br)S/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 35646342 NSUITLSAMKJSMJ-ZDLGFXPLSA-N 494.197 6.908 0 40 JKAB CC[C@@H](C(=O)N[C@@H](c1ccccc1)c1ccccc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 38756650 MXIGVWDTEVVQIT-ZEQRLZLVSA-N 471.022 5.099 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1nc(-c2ccc(C)cc2)c(-c2ccccc2)s1 39778001 XLLNIEQMZUIKLA-UHFFFAOYSA-N 450.563 7.200 0 40 JKAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)N3CCCC[C@@H]3c3nc4ccccc4n3C)c12 40156269 LDBGJZQSRYSWNF-HSZRJFAPSA-N 469.520 5.591 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 45262037 RZAKJRHDNDQBMI-VNNAKPRGSA-N 478.721 7.310 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)c1C 57489337 VOVBOYGTDWCKNG-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB CC(C)[C@@H](NC(=O)C1CCCCC1)c1cc(OC(=O)C2CCCCC2)nc(-c2cccnc2)n1 57774487 RNIRJNPIPXXOMC-XMMPIXPASA-N 464.610 5.418 0 40 JKAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)CSc1csc(-c2ccc(Br)cc2)n1 62587465 UHCVFJHUUBUKDP-UHFFFAOYSA-N 497.461 5.015 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3ccsc3c2=O)c1C 67217109 UUBZJRUXLZGFOM-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB Cc1ccc(-n2nnnc2SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C 73667022 WYSKOOVKJQVAIR-UHFFFAOYSA-N 452.624 5.555 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3ccccc3Br)no2)cn1-c1ccc(F)cc1 96324382 FUUCWUVAPPSRQK-UHFFFAOYSA-N 462.278 5.609 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(OC)cc1 100425281 RFTILIULDZJRSJ-QNLPTKCRSA-N 494.635 7.826 0 40 JKAB COc1cc([C@@H]2C3=C(O)CCCC3=Nc3nc(SCc4cccc(C)c4)nn32)cc(OC)c1OC 102676543 ICDZCFINHACNAU-HSZRJFAPSA-N 492.601 5.576 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)N[C@H](C)c5ccccc5)C4)nc23)cc1 106002009 SFFVKDORCFDUOD-WIYYLYMNSA-N 472.614 5.054 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C1=O 106744307 VZWJYOAMBGKVCD-UKWGHVSLSA-N 472.925 5.082 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 106782565 BWEKJTASTOQNHU-ONUIUJJFSA-N 468.578 6.113 0 40 JKAB Cc1cccc(N2C(=O)c3ccc(C(=O)N4[C@H](C(=O)c5ccccc5)[C@H]4c4ccccc4)cc3C2=O)c1 138658589 DQQUGMCUARJVBK-ZENVFQASSA-N 486.527 5.244 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1Cc1ccc(F)cc1 214221875 LTMKJUQDTCBUQY-WGOQTCKBSA-N 469.537 6.794 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)N1Cc1ccc(F)cc1Cl 215142753 AACWIZVDFLTCJE-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 222549919 YOUCJRXYPNULRG-INIZCTEOSA-N 493.412 5.075 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 222906881 GCUCENUANGJELC-MRXNPFEDSA-N 467.462 5.808 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1OC 223129356 NHTDHTAFUOCAHJ-RUZDIDTESA-N 479.020 5.405 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 223260108 WIROJDRZRFVCCF-WNCULLNHSA-N 474.670 5.642 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1 223394459 YBZLLQJRMOXPLY-FTJBHMTQSA-N 453.615 5.111 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 223415592 KLSAOBPRQQAEDW-OAQYLSRUSA-N 466.603 5.048 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 223540349 PWYCQDLPGXXDGM-LXFBAYGMSA-N 491.075 6.054 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 223608911 VCTXKEGABOOHOA-IBGZPJMESA-N 481.058 5.185 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 223765748 APYSELAHIYDSCO-NDEPHWFRSA-N 496.607 5.003 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 223809645 CYNOCFGJNUPBOJ-QFIPXVFZSA-N 465.034 5.685 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 223924158 OBFLEKHWRTUGQB-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 223936104 IVHDQISXCFDSBW-QFIPXVFZSA-N 499.479 6.089 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 223954833 CCEYAHCSOOXDHH-INIZCTEOSA-N 453.435 5.170 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC1CCCC1 223978625 VHVURSUDWWBIIE-SFHVURJKSA-N 493.500 6.011 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)c1 224245959 PZQMAIPOCWRRRD-RPBOFIJWSA-N 459.018 6.320 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224252949 RIMZDADICRFZTL-HHHXNRCGSA-N 491.075 6.136 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224284330 SLMXDWOQEPHFNV-MHZLTWQESA-N 491.075 6.136 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)c1 224293773 PWPJMXWCAMZFQH-DQEYMECFSA-N 477.008 6.459 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 224316193 HTVISUDJAKGFNM-MRXNPFEDSA-N 453.435 5.275 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 224317042 RYWFMIZPYZTHKM-RPBOFIJWSA-N 494.447 7.442 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 224328698 RVPCDJNOMUMSOJ-CLJLJLNGSA-N 456.615 5.881 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 224358016 TWSLEQSJZXUXHE-XMMPIXPASA-N 482.983 5.024 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccccc1C 224378888 UAOGVJMYTPSPRK-UHFFFAOYSA-N 463.883 6.897 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 224387638 MWEAKVSKQYAAPO-DEOSSOPVSA-N 497.010 5.413 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 224393693 MLUYQBOZBQXVQG-XZOQPEGZSA-N 483.399 6.495 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 224498049 ZZCRAMUHOYUOAZ-AREMUKBSSA-N 497.466 6.092 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1CSc1ccc(C)cc1 224666512 KKXANLRSQBVWBM-UHFFFAOYSA-N 495.088 6.610 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)cc1 224708490 RCNWGHFOOIJSJV-GOSISDBHSA-N 477.468 5.182 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224816992 QPTSAYGDVBKMDG-NDEPHWFRSA-N 470.613 5.073 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224934955 ZZDAJZOOIFDJMB-NDEPHWFRSA-N 489.059 5.890 0 40 JKAB COc1cccc(CN(C(=O)CSCc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224952728 BQRLEONAXGHACD-NRFANRHFSA-N 468.663 5.103 0 40 JKAB COc1ccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224971386 CKJOFMWGYCJPOU-NRFANRHFSA-N 480.649 5.238 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1 224993825 SUJKVSBOKXWHET-UHFFFAOYSA-N 488.849 6.587 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccn(C)c3)cc2Cl)CC1 225001671 WADOTKIIIZZMIS-RPWUZVMVSA-N 466.054 5.487 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Br)cc1 225097442 DRMFOGVAUGLQRU-RTBURBONSA-N 491.495 5.323 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1C 225165690 GQLSMVRKJOVSAA-SXOMAYOGSA-N 499.615 5.845 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 225279503 ONODTTPZCYRNFI-DLBZAZTESA-N 451.394 5.013 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 225280820 CLWJSJSAKFKMNW-NDEPHWFRSA-N 472.629 5.402 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225415996 NEPZCTWEIOGBQI-IRXDYDNUSA-N 497.488 5.567 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)cc1)Nc1ccccc1 225533567 YBZMQIYAVLEIGW-FTJBHMTQSA-N 485.588 5.013 0 40 JKAB Cc1ccccc1[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccccc1 225713159 AEHZJSGBIYXGAK-HSZRJFAPSA-N 452.601 5.020 0 40 JKAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(Cl)cc(N2CCc3ccccc3C2)n1 225919920 YQBYMSBVDGHZMO-UHFFFAOYSA-N 476.005 5.439 0 40 JKAB C[C@@H]1CC[C@@H]2[C@H](CC[C@@H](C)N2C(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)C1 239275078 BDLZVHHBUDLPDL-BZSOYRFXSA-N 489.607 6.169 0 40 JKAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2CN(C[C@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=S)Nc1ccccc1 245239281 HCUKIAODHHOVII-ABJPJVEASA-N 480.718 5.968 0 40 JKAB C[C@]1(Cc2ccccc2F)Cc2cc(CCC(=O)N(CC(=O)O)Cc3cccc(F)c3F)ccc2O1 257214958 COCBHEXITUHDGV-NDEPHWFRSA-N 497.513 5.086 0 40 JKAB Cc1cccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3cccc(Oc4ncccn4)c3)C2)c1 257228801 FVGYMZDCCDQVLY-OAQYLSRUSA-N 467.529 5.179 0 40 JKAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1)N1CCCCC1 257242053 IAWAXZVIXXWEIW-SANMLTNESA-N 488.550 5.409 0 40 JKAB COc1ccc(CN(C(=O)COc2c(Cl)cccc2C(=O)O)[C@H](C)c2ccccc2)c(OC)c1 257251588 JRKFAUDDTMSGIC-QGZVFWFLSA-N 483.948 5.224 0 40 JKAB CCOc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1NC(=O)c1cccc(Cl)c1 408558750 SSURFYMKQLENGZ-UHFFFAOYSA-N 462.999 5.160 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl 408593150 LRWSFXHKNZZDDB-HXUWFJFHSA-N 497.831 5.484 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(CC)cccc2CC)Cc2ccccc2)cc1 408620722 KXJMCKXPSHLQEY-UHFFFAOYSA-N 480.630 5.040 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Br)cc2C(C)C)cc1OCC 408623420 TXDJAXGKJCNSFG-UHFFFAOYSA-N 499.243 6.775 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C2CCCCC2)cc1 408635493 CFLMEYPBAJUDPN-UHFFFAOYSA-N 484.540 5.066 0 40 JKAB Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4cc(C)ccc4C(C)C)cc3)C2)cc1 408639756 YQEAMONHKZBLIQ-HSZRJFAPSA-N 485.580 5.998 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4cccc(Cl)c4)CC3=O)cc2)cc1C 408653729 FOKRKYABGBBKFJ-IBGZPJMESA-N 492.959 5.284 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1 408661007 ALSHEZHRDAOALY-UHFFFAOYSA-N 476.373 5.015 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nc1-c1ccccc1 408695295 PONWFQANFMBGHB-UHFFFAOYSA-N 480.955 6.941 0 40 JKAB O=C(Nc1ccccc1F)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408698368 MYWUTCQEWQLZHF-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(-c2cccc3ccccc23)n(-c2ccccc2)n1 408726612 SBFLVSDXLHRESX-UHFFFAOYSA-N 458.348 7.252 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)S2)cc1 408773557 RWVFDAFGOMTMAJ-LMSRTUJASA-N 481.017 6.090 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C1=O)Nc1ccc(F)cc1 408870351 VZOQXZFMSOGIST-ODLFYWEKSA-N 456.882 5.414 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 408971028 FYTLWOOKIVNYHS-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB O=C(O)c1cccc(COc2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)cc2Cl)c1 409103691 BFIGKVRGYBPNLP-RGVLZGJSSA-N 483.307 5.368 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1 409106189 MMFUWSZDWCNBKG-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB Cc1cccc(NCc2cc(Br)c(OCc3ccccc3F)c(Br)c2)c1C 409114563 HIZXKGKINQBNPV-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C1=O 409213086 SGIGGYDVYQZEHB-XLTHYULKSA-N 494.396 5.950 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O)Nc1cccc(F)c1 409231762 KKXQWDWVNPMNNS-YBFXNURJSA-N 456.882 5.414 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2cccc(C)c2)cc1 409310247 SRTLDQKCWNIBCI-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409360453 QBWOROORPZYDDI-OAQYLSRUSA-N 486.041 5.118 0 40 JKAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 409362910 UCOPARQKCSHLNQ-UHFFFAOYSA-N 495.630 5.048 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(Cl)c2C)c(C)c1 409367387 WDGNALFTWLGXJV-UHFFFAOYSA-N 485.049 5.446 0 40 JKAB CN1CCCCCCN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643582828 BFPLRTKBPZWHHP-MHZLTWQESA-N 484.640 5.394 0 40 JKAB Cc1ccc(C)c(CN2CCCCCCCN(C(=O)c3cccnc3)c3ccc(C(=O)O)cc3C2)c1 643584541 PYCKWCDBJHASLN-UHFFFAOYSA-N 485.628 6.010 0 40 JKAB Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2 578215 GNMUEVRJHCWKTO-HXUWFJFHSA-N 492.004 5.534 0 40 JKAB in-vitro CCOc1ccc(NCc2nnc(SCC(=O)c3ccc(OC)cc3)n2-c2ccc(C)cc2)cc1 649359 FEFRVMSJEVIHDM-UHFFFAOYSA-N 488.613 5.570 0 40 JKAB Cc1ccc(CN2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2cccc(O)c2)cc1 703977 AXVJIHQBLJDBGW-QFIPXVFZSA-N 476.326 5.315 0 40 JKAB Cc1c(NC(=O)COc2ccc(Cl)cc2C2CCCCC2)c(=O)n(-c2ccccc2)n1C 720325 LCMZSSUQRXEESS-UHFFFAOYSA-N 453.970 5.203 0 40 JKAB Cc1cc(Cl)ccc1O[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc2c(c1)OCO2 720516 VBCNPYHIAZLNCZ-VXKWHMMOSA-N 475.850 5.931 0 40 JKAB CN(C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)c1ccc(OC(F)(F)F)cc1 720850 XQKJFKNPWYURCU-WMZOPIPTSA-N 484.400 5.719 0 40 JKAB CCc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 865889 QFWOHBZWQNRCLF-DZGCQCFKSA-N 454.905 6.073 0 40 JKAB Cc1ccc(NCc2nnc(S[C@H](C)C(=O)Nc3ccccc3)n2-c2ccc(C)cc2)cc1 886745 YFYDENRFQCOROA-HXUWFJFHSA-N 457.603 5.616 0 40 JKAB Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)Nc2ccccc2)cc1 908297 WYWUFJNPSGIXQN-UHFFFAOYSA-N 476.631 5.006 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(Cl)cc3)cc12 1366503 QYVACVNADMHAOM-UHFFFAOYSA-N 474.944 5.370 0 40 JKAB CCCCCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 1757959 LLWGSBXNTICHTA-UHFFFAOYSA-N 452.649 5.510 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C(c1ccccc1)c1ccccc1 1811333 CXEISDZWEIRTOK-UHFFFAOYSA-N 459.542 6.502 0 40 JKAB Clc1ccc(-c2nnc3c(Oc4ccc(-c5ccccc5)cc4)nc4ccccc4n23)c(Cl)c1 1819302 BCUWSGNQQPZTQL-UHFFFAOYSA-N 483.358 7.711 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1cccc(-c2cc3ccccc3oc2=O)c1 1902717 WLHJHMWMYJZNIA-UHFFFAOYSA-N 476.463 6.660 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cccc23)cc1C 2079517 FBYCSNNVSSJZEF-UHFFFAOYSA-N 488.381 6.629 0 40 JKAB COC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c(C(=O)OC)c1C 2083621 PEYQNYQFEJAQKF-UHFFFAOYSA-N 480.567 5.467 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccc(OC)cc1)N(C(C)=O)c1ccccc1-2 2103959 SJRWDGAHHSPEIN-IGVGMEOHSA-N 476.602 5.614 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)cc1 2176749 JDRKWPXBFNTMHG-UHFFFAOYSA-N 475.639 6.577 0 40 JKAB Cc1nnc(SCc2ccc(F)cc2)n1NCc1cc(Cl)ccc1OCc1ccccc1 2177940 AWXFNUYJZXOAMN-UHFFFAOYSA-N 468.985 5.994 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)Nc5ccc(C)cc5)nnc4c23)CO1 2211389 GCGCWMIDGUDPIZ-HSZRJFAPSA-N 499.687 5.342 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1 2236381 FIZHVWQGBQHKHE-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB Cc1cccc2c1N(C(=O)COc1ccc3ccccc3c1)C(C)(C)c1ssc(=S)c1-2 2270055 LOIPGGYTMFKUMZ-UHFFFAOYSA-N 463.649 7.328 0 40 JKAB COc1ccccc1NC(=O)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(C)cc4)cn13)CCCC2 2334007 GVRRHVZIWAYCCH-UHFFFAOYSA-N 489.619 7.289 0 40 JKAB Cc1cccc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)c1 2722295 HPRFSUYUEKZUDL-UHFFFAOYSA-N 452.963 5.064 0 40 JKAB Cc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1(c3ccc(Cl)cc3)CCCC1)CC(=O)N2 2724288 KGMMGXPSAJMUBQ-SANMLTNESA-N 476.979 6.170 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)cc1 2764523 HCCSXUOMMQQBQU-UHFFFAOYSA-N 480.608 7.409 0 40 JKAB Cc1nn(C)cc1-c1cc(C(F)(F)F)n(-c2nc(-c3cccs3)cc(C(F)(F)F)n2)n1 2803285 PXBKQYUTFCBRCR-UHFFFAOYSA-N 458.391 5.137 0 40 JKAB O=C(CSc1nc2ccccc2c2nc(CCc3c[nH]c4ccccc34)nn12)c1ccc(F)cc1 2968821 IZLDJKBWNSRJTC-UHFFFAOYSA-N 481.556 5.658 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(N2C(=O)CCC2=O)cc1 3220795 MLDNVLPGSQTREO-UHFFFAOYSA-N 453.523 5.383 0 40 JKAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1 3231136 UQHBFNJMYAXOSF-ZDUSSCGKSA-N 495.815 6.039 0 40 JKAB COc1cccc(C(=O)Oc2cc(-c3ccc(Br)cc3)c3oc(=O)sc3c2)c1 3257772 FUFBFGGSCSBPFF-UHFFFAOYSA-N 457.301 5.512 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)Nc1ncc(Cl)cc1Cl 3259315 AGPBLQTVJWMWTD-HNNXBMFYSA-N 498.823 5.210 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C(C)(C)C)C2 3261981 XPVXCWBMJAKKEH-QGZVFWFLSA-N 464.993 6.143 0 40 JKAB Cc1ccc(-c2csc3nc(SCC(=O)Nc4ccccc4)n(-c4ccccc4)c(=O)c23)cc1 3267211 JNPQOIHJJRTMGT-UHFFFAOYSA-N 483.618 6.153 0 40 JKAB C[C@H]1CCc2c(sc3nc(COC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c23)C1 3297651 BZUZQOSFAPUDSH-AWEZNQCLSA-N 498.526 6.152 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3oc4ccccc4c3C)n(-c3ccccc3)n2)cc1C 3358412 QAVJOMOLUMNARG-UHFFFAOYSA-N 493.563 6.315 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1c[nH]c2ccccc12 3379189 MGEZKZCWBQFQOF-UHFFFAOYSA-N 497.580 5.226 0 40 JKAB O=C(CSc1ccccc1C(=O)Oc1ccc2oc3ccccc3c2c1)NC1CCCCCCC1 3417023 GAEWMSWXBHDGKD-UHFFFAOYSA-N 487.621 7.126 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 3449818 OXCDTPZRFPBDML-SFHVURJKSA-N 450.539 5.028 0 40 JKAB CC1(C)O[C@](C)(C(O)(c2cccc3ccccc23)c2cccc3ccccc23)CC[C@H]1C(=O)O 3845839 IQKVYIVECRLDDW-WNJJXGMVSA-N 454.566 6.277 0 40 JKAB biogenic CN1C=C(c2ccc3ccccc3n2)[C@@H](c2c(-c3ccccc3)[nH]c3ccccc23)c2ccccc21 4082486 KPEQMXMPCPLDDN-HKBQPEDESA-N 463.584 8.006 0 40 JKAB CC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)c1ccc(-c2ccccc2)[nH]1 6075164 KRPZPJUHCBZAPI-SANMLTNESA-N 484.575 5.514 0 40 JKAB COc1ccc(N(C(=O)Cn2cnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 8625001 JHQDJFWUHGMJAW-GDLZYMKVSA-N 496.611 5.268 0 40 JKAB O=C(O)c1cnn(-c2nc(-c3ccccc3)c(Sc3ccc(Cl)cc3)s2)c1C(F)(F)F 8781564 DTZZMCWECVANKI-UHFFFAOYSA-N 481.908 6.517 0 40 JKAB Fc1cccc(Cl)c1COc1ccc(-c2ccn(-c3ncc(C(F)(F)F)cc3Cl)n2)cc1 8782092 YHTQMYHQPGCAHL-UHFFFAOYSA-N 482.264 6.978 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(C3CCCCC3)cc2)sc(C(=O)OC)c1C 8832412 VUFMWTHDGMBXPU-UHFFFAOYSA-N 459.564 5.085 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 8899197 UMXLNOUSFMWOAW-UHFFFAOYSA-N 482.150 7.369 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C(C)C)cc4)cc3n2)c(C)c1 8900460 DITQWGGSZCCUJW-UHFFFAOYSA-N 485.632 6.024 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c1 8920648 SGQSYGGIFGBBPI-UHFFFAOYSA-N 479.993 5.380 0 40 JKAB COc1cccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)c1 9057578 WAAYLPBDSQELOO-JLHYYAGUSA-N 480.305 5.169 0 40 JKAB O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2ccccc2)c2cc(N3CCCCC3)c(F)cc12 9119004 OWWUAEGJRURBQJ-UHFFFAOYSA-N 476.573 5.012 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9187326 LCFAKDCULMOCBP-NRFANRHFSA-N 495.329 5.391 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 9300951 QUXRQPPQOGBFMF-YZNIXAGQSA-N 486.612 6.905 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C)ccc3C)s2)cc1 9365056 QJVKHTHYLULKLS-UHFFFAOYSA-N 470.620 5.317 0 40 JKAB Cn1c(S[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)nnc1C1CC1 9384127 ISUOBQWWOYOOBO-QGZVFWFLSA-N 466.916 5.837 0 40 JKAB Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@H]1[C@@H](S2)[C@H]2CC[C@@H]1C2 9431857 HEFWBRVSCFCCMX-JCMXLGDNSA-N 497.085 6.163 0 40 JKAB CCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cc(C)c(Br)cc3C)c2c1 9445973 NXERETJFWUBGSM-UHFFFAOYSA-N 493.832 7.749 0 40 JKAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc5c(c4)NC(=O)[C@@H](C)O5)c23)cc1 9449129 PVNSQHMBHHAOCD-CQSZACIVSA-N 476.583 5.117 0 40 JKAB C[C@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)c1nnc(-c2ccc(F)cc2)o1 9482153 JLJBFBYXGJVCTR-AWEZNQCLSA-N 488.566 5.045 0 40 JKAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1ccccc1)c1nc2ccc(F)cc2s1 9525354 BUEHXEATVHNZJX-UHFFFAOYSA-N 495.601 5.067 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9533899 XUEBUZVWSJLMPU-UHFFFAOYSA-N 460.969 5.130 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N(CC)CC)n3)cc2)cc1OCC 9573397 GGAAKZXCSBHACI-UHFFFAOYSA-N 463.582 5.425 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1ccc(Cl)cc1Cl 9632644 PTFMCNYSBSGWMT-UHFFFAOYSA-N 499.379 5.701 0 40 JKAB COc1ccc(/C=C(\C(=O)N(CCc2ccccc2)Cc2ccccc2)n2ccccc2=O)cc1 9763213 JMFDDEMPFGQTPF-XAYXJRQQSA-N 464.565 5.127 0 40 JKAB COc1ccc(-c2nn(Cc3ccccc3)cc2[C@H]2Nc3ccccc3C(=O)N2C2CC2)cc1OC 9781881 HJZPKVARICLFDP-NDEPHWFRSA-N 480.568 5.345 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)N1CCCCC1 9805681 QZHBOIJQCYYUDC-XKZIYDEJSA-N 479.989 5.548 0 40 JKAB C[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 9954738 HSYMZTADJABRIR-NSHDSACASA-N 461.569 5.125 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)Nc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)nc3c2)c1 10120258 REOQWLMQVSXVQU-MRXNPFEDSA-N 476.529 5.950 0 40 JKAB O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)c1cc(Br)cs1 11690085 MDNIGBVCRQFQOE-UHFFFAOYSA-N 481.746 6.482 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@@H](C)C3)cc1 11726609 ZZXVVBSAZILINT-SFHVURJKSA-N 479.671 5.402 0 40 JKAB C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(c2nc(-c3ccc(Cl)cc3Cl)cs2)C1=O 12338591 GDTGGKZRUXZYDL-DYBLOJMWSA-N 490.264 7.591 0 40 JKAB C[C@@H](NC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C12CC3CC(CC(C3)C1)C2 12565041 AXUWDSCOPQTPLB-DKODJIDWSA-N 489.641 5.479 0 40 JKAB Cc1cc(OC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 12661939 DSJZBDLZYAEDHR-NRFANRHFSA-N 477.557 5.306 0 40 JKAB biogenic C[C@H]1c2cc3c(cc2C2(CCCC2)CN1Cc1nnc(C(=O)Nc2ccc(F)cc2)s1)OCCO3 12774688 HSDQJQLOJBURRK-INIZCTEOSA-N 494.592 5.089 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](NCc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1 12780972 WCFWNWRJRMHICJ-DEOSSOPVSA-N 466.965 5.288 0 40 JKAB Cc1ccc(NC(=O)CSCc2cc(-c3ccc(Cl)cc3)no2)c(Br)c1 12853743 IPGDAZIDHKFXDP-UHFFFAOYSA-N 451.773 5.938 0 40 JKAB Cc1cccc(NC(=O)Cn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)c1C 13072050 VEIISPQUBKYLSB-UHFFFAOYSA-N 454.357 6.178 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3scc(C4CC4)c3c(=O)n2C2CCCCC2)c1 13128967 CDWWJXYXLQWTOC-UHFFFAOYSA-N 467.660 6.134 0 40 JKAB COc1cc2c(cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCC3)c1)oc1ccccc12 13141281 AQTIYMWXBGHGRR-UHFFFAOYSA-N 484.961 5.285 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc2cc(N(Cc3ccc(C)cc3)S(C)(=O)=O)ccc2s1 13584227 CJGCOFQOVCPTCE-UHFFFAOYSA-N 494.638 5.745 0 40 JKAB COc1cccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 13672876 CANYKAHHRHPWGO-NRFANRHFSA-N 494.657 5.374 0 40 JKAB COc1cc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc(OC)c1OC 13769844 GVGBYAPDKATWFC-CJFMBICVSA-N 450.922 5.608 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccccc2SC(C)C)cc1OC 13847499 SHQWYSMIMSYBFF-UHFFFAOYSA-N 478.614 5.429 0 40 JKAB C=Cc1ccc(Cn2nc(-c3ccc(C)c(C)c3)c(Br)c2-c2ccc(C)c(C)c2)cc1 13960678 DWMUKAIRGKWHGX-UHFFFAOYSA-N 471.442 7.905 0 40 JKAB CCCC[C@@H](CC)C(=O)Nc1ccc(-c2ccc(NC(=O)[C@H](CC)CCCC)c(C)c2)cc1C 13988783 MECOLTUIVFRDBB-DNQXCXABSA-N 464.694 8.280 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)CSc2nc(C)cc(-c3ccc(Cl)cc3)n2)c1 14152803 BGDDEAJUPHCMPV-UHFFFAOYSA-N 462.358 5.276 0 40 JKAB C[C@H](Sc1nnc([C@H](C)Oc2ccccc2F)o1)C(=O)Nc1ccccc1-c1ccccc1 14242951 MDYJASFNUIPNBW-IRXDYDNUSA-N 463.534 6.135 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2Cl)CC1 14277291 NQVMXKLLBXPLTN-UHFFFAOYSA-N 488.440 6.617 0 40 JKAB Cc1ccc(-c2cnc(CCC(=O)O[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 14706823 JNVYFUFMRZYVQJ-CQSZACIVSA-N 480.870 5.825 0 40 JKAB CN(C)C(=O)[C@@H]1CN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c2ccccc2O1 15201622 RNPWEIMIYQTZEQ-QHCPKHFHSA-N 466.990 5.128 0 40 JKAB O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)Nc1ccc(Cl)c(Cl)c1 15880653 WVRBMGWUYKMWOV-UHFFFAOYSA-N 455.754 5.929 0 40 JKAB CC1(C)Cc2cccc(OCc3ccc(C(=O)Nc4cccc(Br)c4)cc3)c2O1 15881141 ZBBPWXHDFXVQKB-UHFFFAOYSA-N 452.348 5.994 0 40 JKAB CC(=O)Oc1cc2c(cc1Cl)C1(OC(=O)c3ccccc31)c1cc(Cl)c(OC(C)=O)cc1C2 16321809 XBCCPCUNCODCAU-UHFFFAOYSA-N 483.303 5.211 0 40 JKAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Br)c2)n1Cc1ccccc1 16768126 CHRMCJCOMIQMQN-MRXNPFEDSA-N 497.418 5.777 0 40 JKAB COc1ccc(NC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)cc1Cl 16840630 VRBOGYZXGFFNSN-UHFFFAOYSA-N 474.973 5.942 0 40 JKAB CNC(=S)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccccc1 16916932 SJESTDSBHNANEG-JOCHJYFZSA-N 473.001 5.504 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)C[C@H](c3ccc(OC)cc3)Sc3ccccc32)cc1 17306496 KVJZRVNFKIEECF-XMMPIXPASA-N 490.581 5.081 0 40 JKAB COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccc(C)cc3)n2)c(OC)c1 17532993 DHOOBASFCAVOLA-UHFFFAOYSA-N 486.553 5.054 0 40 JKAB Fc1ccc(CCN2CCN([C@@H]3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1 19370910 GXTJFRPSRSMKPD-XMMPIXPASA-N 489.006 6.366 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c(Cl)c2)cc1 20450380 UZQPTPZRNQMNOT-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3cccc(Cl)c3C)CC2)N=C1c1ccc(C)c(C)c1 20578527 FZDRYSJEGUZPDK-UHFFFAOYSA-N 469.054 6.244 0 40 JKAB O=C(Nc1nc(-c2ccccc2Cl)c(-c2ccccc2Cl)s1)[C@H]1CCS(=O)(=O)C1 21588553 ULDBOGIDXKDCSS-LBPRGKRZSA-N 467.399 5.157 0 40 JKAB CCOc1cc(CN(C(=O)CCc2ncc(-c3ccc(C)cc3)o2)C2CC2)ccc1OC(F)F 22281128 DIIFWPLRXDXKCH-UHFFFAOYSA-N 470.516 5.774 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)o2)cc1Cl 22537318 QCXNSDPLOZKTHH-PKNBQFBNSA-N 455.366 7.337 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1c(-c2ccccc2)csc1C(=O)NCc1cccs1 23125994 CTDOJHNSZAFDIP-UHFFFAOYSA-N 486.615 5.371 0 40 JKAB O=S(=O)(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)Cc1csc(-c2ccco2)n1 32796917 NOPXHSOAUIZRKR-UHFFFAOYSA-N 473.566 6.208 0 40 JKAB COc1ccc(C(=O)Nc2ncc(C)s2)cc1NC(=O)C(c1ccccc1)c1ccccc1 32925686 JRYYEWYZJIFZSS-UHFFFAOYSA-N 457.555 5.483 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1cc(C)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2n1 33087738 PSOMRDGIKOXVOY-UHFFFAOYSA-N 497.686 5.311 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cc(Cl)cc(Cl)c3OC)n2)cc1Br 34967120 OZCCJZABZZOIAZ-UHFFFAOYSA-N 488.190 6.149 0 40 JKAB COc1cc(C(=S)N2CCC(C)CC2)c(Br)cc1OCc1ccc(Cl)cc1 35251849 FSSHLSXWUBNUPJ-UHFFFAOYSA-N 468.844 6.098 0 40 JKAB Cc1ccc2cc3cc(C(=O)O[C@H](C(=O)NC4CCCC4)c4ccccc4F)sc3nc2c1 35288788 VUMWEOPQXWAGGZ-QHCPKHFHSA-N 462.546 5.854 0 40 JKAB Clc1ccc(Cc2ccc(/C=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)o2)cc1 36635936 LQFGMITURDJPGY-XNTDXEJSSA-N 471.387 8.200 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 38755587 QZPPPXICYYTNKO-QFIPXVFZSA-N 475.035 5.959 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](O)C[C@H]1C(=O)O 38843571 QGMNTKNSMLYTKS-BHHXOIJJSA-N 470.694 6.269 0 40 JKAB CC(C)(C(=O)O)c1ccc([C@H](O)CCCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1 38853128 BRVDCQYIFNJGSU-GDLZYMKVSA-N 483.652 6.460 0 40 JKAB in-vitro Cc1c(NC(=O)C(C)(C)Oc2ccc(Br)cc2)cccc1-c1nc2ccccc2o1 57313273 QOHUGXRGQKAXPR-UHFFFAOYSA-N 465.347 6.362 0 40 JKAB Cc1cc(OCCSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)ccc1Cl 59182091 LHJMHAGSCPSANW-UHFFFAOYSA-N 483.058 6.459 0 40 JKAB CCOc1ccccc1N1CCN(Cn2nc(-c3cccnc3)n([C@H]3CCCC[C@@H]3C)c2=S)CC1 62556307 MLIPDVPDLXZUHZ-GMAHTHKFSA-N 492.693 5.406 0 40 JKAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1 67257565 VAGYUSAAHCQLFU-UHFFFAOYSA-N 467.900 5.864 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3ccsc3c2=O)c1 67689938 XUHDVAPWQDPCJX-UHFFFAOYSA-N 479.627 5.171 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)N[C@@H](C)CCc2ccccc2)cc1 71328047 DAALWNBWWOSUKK-FQEVSTJZSA-N 465.663 5.674 0 40 JKAB CC(C)(O)c1ccccc1CC[C@@H](O)c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1 80856450 ZSHIDKYITZZTLA-XCSIDFAFSA-N 458.001 6.952 0 40 JKAB Clc1ccccc1C1=C[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)n2nnnc2N1 102260618 UZCNSPWVCZVPFX-QHCPKHFHSA-N 451.921 5.235 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4cccc(Br)c4)Oc4ccc(Br)cc4[C@H]3C2)cc1 102735198 MMGWILSYFVCSPU-GGAORHGYSA-N 498.218 6.762 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118932463 OASNGRIZNZQEAH-VUARJUAMSA-N 490.772 9.253 0 40 JKAB Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccc(Cl)cc3Cl)ccc12 215737101 HZDADITUKIFMRM-UHFFFAOYSA-N 498.313 7.003 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 222541206 KBHIVCDXIDEHFI-QHCPKHFHSA-N 459.030 5.348 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1)c1ccc2c(c1)CCCC2 223053941 MCTFUQZQSMDIRW-HHHXNRCGSA-N 492.641 5.280 0 40 JKAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc2c(c1)CCCC2 223146008 ASFZPGQZMVXTBN-DEOSSOPVSA-N 492.666 5.420 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(F)cccc1Cl 223177735 CIPHSXWIHDWAJR-RUZDIDTESA-N 466.984 5.106 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 223272079 BYDYSFUFGCCPDP-AREMUKBSSA-N 495.088 5.658 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccccc2)cc1C 223404872 FQTRKELZPOZRQV-QHCPKHFHSA-N 464.631 5.301 0 40 JKAB Cc1ccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccccc2)cc1Cl 223517345 ZEIGECGAYDAHAD-UHFFFAOYSA-N 451.032 5.175 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 223646886 FVMYYYFITOYMCO-AMGIVPHBSA-N 493.047 5.582 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCC2CCCCC2)cc1 223758697 VSHHFAJQYCIFFJ-UHFFFAOYSA-N 492.641 5.401 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223977648 ROHQYDLGVKJGJQ-QHCPKHFHSA-N 475.029 5.068 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 224140273 BGGBCTOUPPTATK-MUUNZHRXSA-N 472.629 5.320 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccc(Cl)cc1 224161827 XHSABJLQEUYMBI-UHFFFAOYSA-N 454.929 5.029 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)o2)cc1 224222227 PCPXOYKQSIQONC-RPBOFIJWSA-N 469.566 5.614 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 224229764 FBQBJECMDWXJSK-XMMPIXPASA-N 457.014 5.202 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1C 224278985 ZABCZJMCXLPNEB-UIOOFZCWSA-N 473.045 6.628 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCc1cccc2ccccc12 224279699 ZVJMETWOBVAMJW-NDEPHWFRSA-N 456.630 5.947 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1 224356727 LXBKZHBSMOJEKU-PMACEKPBSA-N 458.450 6.206 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 224373518 CUFBMVUKQDKPLP-CLYVBNDRSA-N 479.045 6.168 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1 224489571 PEJWMPROIHRYJY-RPWUZVMVSA-N 489.442 6.120 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 224693127 OJZSQYQMCYFLFS-JOCHJYFZSA-N 479.448 5.569 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC1CCCCC1 224787634 CXUXUESMLFBQSP-HXUWFJFHSA-N 471.041 5.708 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCCC1 224790521 FYNQKVKCUIBUSP-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC1CCCCC1 224848445 WAGZBJVWVFVRNW-SFHVURJKSA-N 477.432 5.547 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 224876183 CYSGZXNOPVXKHN-NRFANRHFSA-N 469.384 5.091 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 224902198 SLLLDUVSONRBNG-INIZCTEOSA-N 497.850 5.892 0 40 JKAB O=C(NCCC1=CCCCC1)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224939944 DXWUFMVJOJBNBB-UHFFFAOYSA-N 451.364 6.391 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 224979378 OBQNWYYUKZFINQ-LJQANCHMSA-N 459.055 5.341 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 225206064 WTGZRVFSNUBSCD-RTBURBONSA-N 459.030 5.348 0 40 JKAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)cc2)n1 225287555 OCDZEVDUSNWSIA-OAQYLSRUSA-N 452.558 5.292 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 225309770 GVDDGWWYONYGRM-HUUCEWRRSA-N 471.812 5.358 0 40 JKAB S=C(NCCSCc1c(Cl)cccc1Cl)Nc1cccc(Br)c1 225363731 KFOMNEPIMHPLHD-UHFFFAOYSA-N 450.254 5.976 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 225372406 VDRHSJRXOOPCLY-HHHXNRCGSA-N 472.629 5.517 0 40 JKAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225425012 JSMMAPIXIAGXEQ-JOCHJYFZSA-N 481.489 5.603 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225453624 DSOJNEHJFLOXGM-UXHICEINSA-N 461.071 5.587 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 225686355 DGNVDFVBHZSSST-QRWLVFNGSA-N 485.839 5.748 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 225690493 PRHYYEDMXDMRLE-FDDCHVKYSA-N 463.449 5.875 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 225693185 SCCWLXTWGBHRHZ-KKSFZXQISA-N 493.431 5.377 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 225696803 KYKKNOZIVYSAAH-JTSKRJEESA-N 481.489 6.116 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225760607 XRVYLYFLALXIDG-MUUNZHRXSA-N 456.630 5.258 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)c2cccc(OCc3ccccc3Cl)c2)cc1 225780360 FBOMKIBQXGWYKT-UHFFFAOYSA-N 494.374 7.626 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=Cc4c(ccc5ccccc45)N2[C@H]3C(=O)c2ccccc2)cc1 248132352 XRMGIPUNQCJPDW-GIFPIDKJSA-N 484.555 5.421 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1CCCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 257209045 BOTISNOPPHCPMC-DHIUTWEWSA-N 466.641 5.601 0 40 JKAB Cc1ccccc1CC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257243544 IHLUNODDTQGIGJ-LSYYVWMOSA-N 488.603 5.021 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 408546529 FCRXEOSABXMGQM-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(CNc2ccc(F)cc2)cc1Br 408558196 SDWAYCQITPOLFY-UHFFFAOYSA-N 477.761 6.180 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 408571695 CQQDFUOKMPVARJ-FYWRMAATSA-N 483.593 5.622 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccccc2Cl)c1C 408580905 RUTZJIKRNLZRHS-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(NC(=O)N4CCCC4)cc3)ccc21 408596832 SLFCWKVBSNEFHV-UHFFFAOYSA-N 462.575 5.243 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc(OCc3ccc(C)cc3)c2)N2NC=NC2=N1 408627878 QTZDWYVWOBLQQL-RUZDIDTESA-N 485.975 5.399 0 40 JKAB CCn1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)c2ccccc21 408634690 WMYPZMLCYGRMHG-GRSHGNNSSA-N 455.923 5.591 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)Nc1cc(Cl)ccc1Cl 408646040 OCZQYLFFAJQMHK-UHFFFAOYSA-N 469.299 6.143 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccccc2)c(C)c1 408699184 VGRTYXNQTQRVKO-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB CCOc1cc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)ccc1OC(=O)c1ccc(C)cc1 408841394 GRLZMPOXHZZBPA-ODSBOKTLSA-N 453.494 5.623 0 40 JKAB CC(C)c1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccccc2)cc1 409028515 OCYFZJLJSLSXCS-UHFFFAOYSA-N 474.692 5.187 0 40 JKAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1c(F)cccc1F 409076736 CBPUXBNDSFYJJT-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB CCOc1cc(CNc2ccccc2CC)cc(Br)c1OCc1cccc(F)c1 409121032 VKSGVXJSTOJHAZ-UHFFFAOYSA-N 458.371 6.740 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(I)c1OCc1ccc(C)cc1 409121334 WEPLSROAORHONT-UHFFFAOYSA-N 487.381 6.498 0 40 JKAB CCc1ccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1 409121603 YWNPEAHIONTNSY-UHFFFAOYSA-N 465.218 7.509 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(Cl)c1OCc1ccc(Cl)cc1 409129320 GHYGZFLOTZJVIW-BKUYFWCQSA-N 468.380 6.878 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409178436 ICZRBLYKRMCMLG-LNLJWIGCSA-N 496.960 7.908 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 409264099 KVCBWMLQEFKHTQ-VWLOTQADSA-N 495.000 5.196 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409268632 WVMACNXQOMHABW-ZYLGRSFDSA-N 491.404 7.137 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409327153 QJUPQJURPCCXSB-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C 409359381 NNCMVJXUMWXWHN-UHFFFAOYSA-N 487.379 5.039 0 40 JKAB CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cc2cc(Br)ccc2o1 409360082 OUCBXBRUWYWWFW-CQSZACIVSA-N 485.407 5.443 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C)c1C 409362596 RSDXTJGQKHJJJQ-UHFFFAOYSA-N 495.501 6.386 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)Nc1ccccc1Cl 409385079 IYBIACZQHSRMAK-UHFFFAOYSA-N 458.292 6.200 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C(C)C)COc2ccccc2C1=O 643566292 HBWYBGDGKBKOLX-JOCHJYFZSA-N 477.432 5.795 0 40 JKAB Cc1cc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4ccccc4)C3)CC2)no1 643568708 DRANPDYQWJOBMI-UHFFFAOYSA-N 487.644 5.513 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCC[C@H]3CCCN(C)C3)ccc21 643573177 NWWWRBWYODOEDN-AREMUKBSSA-N 498.756 5.313 0 40 JKAB CC(C)Cc1cc(C(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2CC(C)C)n(C)n1 643582100 PRRDBBIMWOBTBF-VWLOTQADSA-N 474.649 5.680 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)c2cccc(C(F)(F)F)c2)Cc2ccccc21 643589239 SICIGEIIZXQRCY-UHFFFAOYSA-N 488.594 7.081 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)c1 644635513 UZUUWINHKIVYFC-UHFFFAOYSA-N 488.551 5.890 0 40 JKAB Cc1cccc(C2(C(=O)N3CCC[C@H](c4cncc(Oc5ccccc5C)n4)C3)CCOCC2)c1 1848355758 FKEPYJRZYNNTAX-QHCPKHFHSA-N 471.601 5.340 0 40 JKAB O=C(NC1CCCCC1)N1CCC(c2cccc(Nc3ncc(Cc4ccccc4)s3)n2)CC1 2037835863 DNEXOWAFTUJKLO-UHFFFAOYSA-N 475.662 6.094 0 40 JKAB Cc1c(-c2ccc(N)cc2)c(-c2ccc(N)cc2)c(C)c(-c2ccc(N)cc2)c1-c1ccc(N)cc1 2048532796 QONNRTKBIUWCSJ-UHFFFAOYSA-N 470.620 7.300 0 40 JKAB Cc1cc2c(=O)n(NC(=O)c3ccc(COc4cc(Cl)ccc4Cl)cc3)c(C)nc2s1 651009 UXACSBBTOMYVEV-UHFFFAOYSA-N 474.369 5.345 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1 702601 VDFFEEPRCHELFD-HXUWFJFHSA-N 461.370 5.387 0 40 JKAB Cc1cc(Cl)ccc1O[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc2c(c1)OCO2 720515 VBCNPYHIAZLNCZ-FGZHOGPDSA-N 475.850 5.931 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)c(Cl)c4)cc3n2)cc1 720955 DSAZIGIRPWBRQN-UHFFFAOYSA-N 481.261 5.983 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)c(Cl)c3N2)cc1 866974 LJYHSCMIMMFFAR-CABCVRRESA-N 470.904 5.197 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)c(Cl)c3N2)cc1 866989 SZXIHEGLGONMBN-CVEARBPZSA-N 466.847 5.163 0 40 JKAB COc1ccc2nc(NC(=O)CSc3nnc4c(C)cc5ccc(C)c(C)c5n34)sc2c1 903203 OYFNNWVXJBQHRW-UHFFFAOYSA-N 463.588 5.157 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1 1053209 UDKYJTWNVIQAMU-UHFFFAOYSA-N 457.715 5.097 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(C(=O)c1cccs1)c1ccc2c(c1)OCCO2 1333513 LEGUQMGYNDPKRE-VWLOTQADSA-N 494.588 5.495 0 40 JKAB O=C(Nc1ccccc1Cl)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335890 PRNHOLITYPLOCE-UHFFFAOYSA-N 481.961 5.249 0 40 JKAB O=C(CSc1nnc(Cc2csc(Nc3cccc(Cl)c3)n2)o1)N1CCc2ccccc21 1372363 PUMFTEJGEDLSPY-UHFFFAOYSA-N 484.006 5.195 0 40 JKAB aggregator COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3)[C@@H]2c2cccc(Cl)c2Cl)cc1OC 1421956 GUSOWVOBVURMTM-ZEQRLZLVSA-N 472.368 5.584 0 40 JKAB Cc1cccc(-c2nc3c(c(SCC(=O)c4ccc(Br)cc4)n2)CCCC3)c1 1889643 XTAROBRBYPWFTF-UHFFFAOYSA-N 453.405 6.068 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)/C=C/c3ccc(OCC)c(OCC)c3)n2)cc1 1904448 VJSMPXLXPRWVTI-RIYZIHGNSA-N 452.576 6.048 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Oc1cc(C)ccc1C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 2057749 QJYHEBAGWILBBL-UHFFFAOYSA-N 489.999 6.880 0 40 JKAB O=C(N[C@H](OC[C@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc(Cl)c1 2137024 DWGJOEKNMCQDLE-QGPMSJSTSA-N 454.225 5.047 0 40 JKAB biogenic COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc(C)cc4)C(=S)N23)cc1 2146500 YQXOATYYSBYOIQ-NOZRDPDXSA-N 453.567 5.133 0 40 JKAB biogenic Cc1c(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 2159826 ZSHKRMKTZYJSTJ-FQEVSTJZSA-N 455.551 5.002 0 40 JKAB biogenic CCOC(=O)COc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C(F)(F)F)oc2c1 2194853 KAVPQHXWUIROAU-UHFFFAOYSA-N 471.225 5.183 0 40 JKAB biogenic CCOC(=O)C1=CS[C@@]2(S1)C(C(=O)OCC)=CSC1=C2c2ccccc2N(CC)C1(C)C 2302639 HSVLUVATDPNHTB-XMMPIXPASA-N 489.684 5.791 0 40 JKAB CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Cl)cc1)N(c1ccc(OC)cc1)C(=O)C2 2344863 ICXBLIHPEQODQG-AREMUKBSSA-N 451.950 5.825 0 40 JKAB COc1ccc(NC(=O)CSc2ncnc3scc(-c4ccc(C)cc4)c23)cc1Cl 2370651 YSSSZWZVJDRSNQ-UHFFFAOYSA-N 455.992 6.060 0 40 JKAB CCn1c2ccccc2c2cc(Nc3nc4ccccc4nc3NS(=O)(=O)c3cccs3)ccc21 2423969 UMRWGCZHHQSCJU-UHFFFAOYSA-N 499.621 6.364 0 40 JKAB CCCCCOC(=O)c1c(N)n(-c2ccc(OCc3ccccc3)cc2)c2nc3ccccc3nc12 2427585 DQLFSIWCFOWUID-UHFFFAOYSA-N 480.568 6.082 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)c(C)c1 2590159 RCPQBIONMSKFPJ-UHFFFAOYSA-N 478.017 7.015 0 40 JKAB Cc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)C[C@@H]2C)cc1 2714383 BEVVRLGLDYVZPY-DEOSSOPVSA-N 473.624 6.419 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(oc4ccccc43)c2=O)c1 2715932 WLCUPVDUFGZULQ-UHFFFAOYSA-N 459.502 5.310 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)c1ccc(Br)s1 3227916 HRKVWGVACWHKRH-UHFFFAOYSA-N 484.293 6.313 0 40 JKAB C[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 3375966 XJYCORNHNNFWBB-KGLIPLIRSA-N 464.422 5.316 0 40 JKAB O=C(COC(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)c1ccc(C2CCCCC2)cc1 3406119 UMAFQZPYEMPUHQ-WNCULLNHSA-N 481.589 5.190 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 3643839 BKPSSWOYSGDLJG-JOCHJYFZSA-N 489.597 6.087 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)ccc1OCCC(C)C 3655720 AWODZXOSPZFHCJ-JOCHJYFZSA-N 491.569 5.218 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)Nc1ccccc1Cl 6446345 DWDHNVXVFHGCHH-UHFFFAOYSA-N 469.397 5.896 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@@H](C)O)cc4)c(Cl)c3N2)cc1 8711960 KRTZIHXNKOXAIQ-JEBQAFNWSA-N 478.902 5.811 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1F)c1ccccc1Cl 8810381 UFXYEJNSFDWIBN-UHFFFAOYSA-N 483.746 5.295 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2Cl)cc1Cl 8827268 DPZWKJJHSINRBG-UHFFFAOYSA-N 470.308 5.997 0 40 JKAB O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(-c2cccc(Cl)c2)o1 8831359 LFDVUWYONDIPFI-UHFFFAOYSA-N 459.276 6.399 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc2ccccc2c1 8831512 ZPYNEIDIGRNYSY-UHFFFAOYSA-N 450.519 5.740 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)ccc3o2)c1 8835433 WAYXCVHQGJQISP-UHFFFAOYSA-N 477.589 6.905 0 40 JKAB COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccc4c(c3)OCCO4)C[C@@H]21 9046380 HOZHSWCIRHTBMH-VWLOTQADSA-N 497.595 5.002 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccccc1Cl 9096375 AASYAEUBMHZFFG-UHFFFAOYSA-N 454.357 5.208 0 40 JKAB CCOC(=O)CCCSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 9158237 RTSHPMNUABJRKU-UHFFFAOYSA-N 473.664 5.725 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OCCC(C)C)c2)n1 9192173 XDUSXSZBSZTFOR-RUZDIDTESA-N 454.526 5.671 0 40 JKAB CCCCCCOc1ccc(C(=O)Nc2nonc2-c2ccc(OCC)c(OCC)c2)cc1 9194967 WQFCYJVLSDHCHK-UHFFFAOYSA-N 453.539 5.745 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(Cl)c2)cc1 9237117 WDWBCMFUTVANAG-VXKWHMMOSA-N 492.004 5.395 0 40 JKAB CCOc1cc(/C=C/n2c(S)nnc2-c2ccccc2)cc(Cl)c1OCc1cccc(F)c1 9296075 YYPRBZGMHKVDHZ-VAWYXSNFSA-N 481.980 6.632 0 40 JKAB C[C@@H]1CCc2c(sc(Nc3nc4ccc(F)cc4s3)c2-c2nc3ccccc3s2)C1 9381968 YOXFXRWKPXLUAX-GFCCVEGCSA-N 451.617 7.642 0 40 JKAB Cc1ccc(CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2C)cc1 9382861 QNDIWMJFVXDXKH-UHFFFAOYSA-N 458.612 5.601 0 40 JKAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1 9445352 FXLARSTXVCVCOX-LJQANCHMSA-N 450.560 5.294 0 40 JKAB Cc1ccc(C)c(OCCCn2c(C)c(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)c1 9455551 OXDWGGQZMRUSAM-VEILYXNESA-N 493.632 5.806 0 40 JKAB COCCCn1c(S[C@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1 9481319 VUAAVRJNBQCXFM-CQSZACIVSA-N 494.842 5.761 0 40 JKAB Cc1sc2nc(CN3CCC(C)CC3)nc(Sc3nnc(C(C)C)n3C3CC3)c2c1C 9516453 PAOGPLOODAEAEL-UHFFFAOYSA-N 456.685 5.741 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)NCc2ccccc2Cl)nn1 9578254 LBGKPRVQGSJFPE-UHFFFAOYSA-N 485.009 5.777 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12 9581992 PMFYHLIKQGQDDH-PIIWDFAUSA-N 451.570 5.241 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccccc4S[C@H]4CCS(=O)(=O)C4)cc3)sc2c1 9585589 IWTASEYJBBIOEF-IBGZPJMESA-N 494.663 5.803 0 40 JKAB CC[C@]1(C)N=C(SCC(=O)Nc2ccc(Cl)cc2)C(c2ccc(Br)cc2)=N1 9599309 FSWQXTQJUMHBHF-FQEVSTJZSA-N 464.816 5.802 0 40 JKAB Cn1c(=O)c2ccccc2n2c(CNc3cc(Cl)ccc3Oc3ccc(Cl)cc3)nnc12 9670960 CNOPEOQXTIMXHE-UHFFFAOYSA-N 466.328 5.292 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(O)c(OCC)c2)cc1 9679589 DEVFDDIWKRNTOL-XMMPIXPASA-N 489.553 5.169 0 40 JKAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1nc2ccccc2s1 9754594 LCPRNKJBNLPQJU-OAHLLOKOSA-N 486.644 5.374 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc4c(c3)OCCO4)c2c1 9847399 ZZHRGRJFLKUKGT-UHFFFAOYSA-N 496.972 5.635 0 40 JKAB O=C(Nc1ccnn1CC1CCCCC1)c1cccnc1Sc1ccc2c(c1)OCCO2 9882174 OMQQMMNBAOVSSQ-UHFFFAOYSA-N 450.564 5.033 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 10445109 HITIBOMSRRVLNR-MHZLTWQESA-N 488.609 5.241 0 40 JKAB S=c1n(C2c3ccccc3Oc3ccccc32)nc(CCc2ccccc2)n1Cc1ccccc1 12376344 ANGJPZYOFXXZMP-UHFFFAOYSA-N 475.617 6.991 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1ccccc1C 12489126 JTLWOJRTKKBFQJ-RUZDIDTESA-N 491.657 5.174 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2Cl)C(=O)C(F)(F)F)s1 12492288 HNPNFVSHAASZAX-LJQANCHMSA-N 472.960 5.791 0 40 JKAB CCC(=O)c1ccc(OC[C@@H](O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 12515557 OPBMYYVHAVVVNP-LJQANCHMSA-N 465.600 5.121 0 40 JKAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N(Cc1ccco1)C1=CCCCC1 12567098 SZDWXVZMNSTEIZ-UHFFFAOYSA-N 458.584 5.461 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)O[C@H]3C[C@H](C)CC[C@@H]3C(C)C)cc12 12586605 BVZGNQLKEJCRBU-VMRPVKRXSA-N 489.037 6.210 0 40 JKAB CCOc1cc(-c2ccc(SC)cc2)c/c(=N\c2ccc(OC)cc2OC)c2c(C)oc(C)c12 12659266 MISRIVPMOGKVIN-RMLRFSFXSA-N 475.610 7.087 0 40 JKAB biogenic COc1ccc(N(Cc2cccs2)C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 12676042 ZQEAYHSPDHGZCW-LJQANCHMSA-N 469.006 5.496 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(COc2ccc(C)cc2)o1 12794066 SMLWBXUWISYNGC-UHFFFAOYSA-N 460.452 5.287 0 40 JKAB C[C@@H]1CSC(N(C(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)c2ccc(Cl)cc2)=N1 13018278 KGCIXAGMENDSRE-MWTRTKDXSA-N 476.985 5.932 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@H](C)c4cccc5ccccc45)c23)C1 13031800 WULGPWNECRHHSW-RBUKOAKNSA-N 472.658 5.975 0 40 JKAB CCc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@@H]2CCCc3ccccc32)c1 13041323 XXYNZBXGJZRELT-HSZRJFAPSA-N 469.006 5.511 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12)Nc1cccc(C(F)(F)F)c1 13388945 LCVJEQZTGIWTJK-UHFFFAOYSA-N 473.907 6.700 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494788 KMCWVMHDYBVKEV-MHZLTWQESA-N 484.648 5.790 0 40 JKAB CCc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13498205 OUYHUNIVQRYFPW-AREMUKBSSA-N 464.606 5.825 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13501124 XXLPMIJNBQNXGF-RUZDIDTESA-N 470.621 5.157 0 40 JKAB CSc1cccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)c1 13583881 BPXJDJOHOKNANR-UHFFFAOYSA-N 473.019 5.456 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2CC)cc1 13871531 WJRXKIPCCCUHSZ-CQSZACIVSA-N 479.433 6.038 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 13946224 LLEASPTXTNDYPQ-BMRADRMJSA-N 492.556 6.246 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1cccc2ccccc12 14270491 YLKJYQJMCKJVKT-UHFFFAOYSA-N 453.592 6.552 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cccc(NC(=O)c2ccccc2)c1 14278887 YKSLUAWIKFFAFS-ZRDIBKRKSA-N 477.347 7.158 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1Cl 14291019 SDJSHHLGJYGLJK-UHFFFAOYSA-N 488.371 5.200 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1 14358915 CCPZTJNVGMBCQS-WUKNDPDISA-N 499.636 5.985 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3nc(C)cs3)nnc2-c2cc3ccccc3o2)cc1 15018940 PGXWVRGTJLVLCX-UHFFFAOYSA-N 461.572 5.485 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)c1ccc(Cl)cc1 15892482 IDEYXLFLEYKKJK-UHFFFAOYSA-N 495.782 5.164 0 40 JKAB O=C(CCSc1ccccc1Cl)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 15978997 GJPCIIHFXWNPDW-UHFFFAOYSA-N 481.426 5.915 0 40 JKAB Cc1ccc(NC(=O)NC[C@H]2CCC[C@H](CNC(=O)Nc3ccc(C)c(Cl)c3)C2)cc1Cl 16312991 DKEXXOXITNUUNW-ROUUACIJSA-N 477.436 6.360 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)NN1C 16682615 JWLCIAGIGZRFMU-QHCPKHFHSA-N 499.398 5.404 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 16750489 PGEMSBNGVFEGEA-SQJMNOBHSA-N 461.558 5.476 0 40 JKAB Cc1cc(C)cc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)c1 17011031 UPMBSNHQMUMSQF-UHFFFAOYSA-N 464.978 6.105 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)cc1 17112896 UNATXPGKSGDYCZ-UHFFFAOYSA-N 454.617 5.439 0 40 JKAB CC(C)(NC(=O)N1CCc2ccccc21)c1cccc(C(C)(C)NC(=O)N2CCc3ccccc32)c1 19075309 ORTOUONPNPMXAS-UHFFFAOYSA-N 482.628 5.701 0 40 JKAB O=C(N[C@H](N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1Cl 19228119 PUQHKPDLLMMYHN-JOCHJYFZSA-N 482.238 6.469 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1 19934292 UKOZUVRQHRLWOK-RUZDIDTESA-N 464.631 5.348 0 40 JKAB CC(C)c1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(-c4nnc(S)n4CCCN(C)C)cc3N2)cc1 20028579 OVCYCJOMHQMVGG-HKUYNNGSSA-N 493.603 5.166 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CCCOc3ccc(Cl)cc3)c2)cc1 20048564 JZOJEDCNUJPIRA-UHFFFAOYSA-N 464.993 6.688 0 40 JKAB Cc1cc(I)ccc1NC(=O)CSCc1ccc(Cl)c(Cl)c1 20451080 MJVLTWYZTDOJGN-UHFFFAOYSA-N 466.171 5.778 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc2nn(-c3ccc(C(C)C)cc3)nc2c1 20610523 WWKURYMGMARJFM-UHFFFAOYSA-N 479.378 5.876 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Br)cc(C)c4OC)cc3n2)cc1 20611198 IFDJWXHMQMZCFN-UHFFFAOYSA-N 479.378 5.623 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1 20894866 MTMRSWNCMQABFM-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4cc(C)ccc4nc3Sc3ccccc3)C(=O)O2)cc1OC 21596621 VXXXYWATIOVBLH-HZHRSRAPSA-N 482.561 6.056 0 40 JKAB COc1ccc([C@@H](C)Nc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1F 22024842 DTRRXHKYMHPNIP-OAHLLOKOSA-N 484.622 5.573 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1 22111065 GQIFDZYENUGRRL-UHFFFAOYSA-N 487.412 6.246 0 40 JKAB CC[C@H](C)N(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22256292 LRNUVEXNTWTEII-UNMCSNQZSA-N 492.620 5.106 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22322592 CVIFXIAIYZILEH-QFIPXVFZSA-N 480.630 5.083 0 40 JKAB Cc1cccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)c1 22371427 MBGVNYVSTNQBSL-XMMPIXPASA-N 469.006 5.038 0 40 JKAB O[C@]1(c2ccc(-c3ccccc3)cc2)CN(c2ccc(Br)cc2)C2=[N+]1CCCCC2 22408061 PZEHJZVKPAILBJ-SANMLTNESA-N 462.411 5.766 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2ccc(Cl)cc2)C1 22635300 ADKPIAOEKAVVNU-MRXNPFEDSA-N 490.069 5.076 0 40 JKAB O=C(Cc1csc(-c2ccsc2)n1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 24926002 DUPHDTGEJUXTGK-UHFFFAOYSA-N 456.980 5.309 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2ccncc2)cc1 24971914 ZBXQXWBDQKFPTI-UHFFFAOYSA-N 479.993 5.421 0 40 JKAB COc1ccccc1NCc1nnc(SCC(=O)N(C)c2ccccc2)n1-c1cc(C)ccc1C 28047437 OEXCQOWESBZOCW-UHFFFAOYSA-N 487.629 5.260 0 40 JKAB O=C1CN(C(=O)c2ccccc2Br)[C@@H](c2ccccc2)c2ccc(Cl)cc2N1 28047998 XALZBPGDWCNKEE-NRFANRHFSA-N 455.739 5.286 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)o1)N1CCc2sccc2[C@H]1c1cccs1 29355624 QMCNNGLSHKCDBD-NRFANRHFSA-N 453.614 5.050 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 32114488 YGAVLRAGHFWITO-UHFFFAOYSA-N 454.957 7.851 0 40 JKAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2OCc2cccc(C)c2)cc1OCC 32966691 FWUMVTKZWGPGMC-UHFFFAOYSA-N 476.573 5.082 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)cc1 33018400 KDCSPUNPKHBSTA-UHFFFAOYSA-N 466.563 6.119 0 40 JKAB Cn1c(SCc2nc(-c3cccc(Cl)c3)no2)nc2cc(-c3ccccc3)sc2c1=O 33129062 ZXPYTXLUPDPMFS-UHFFFAOYSA-N 466.975 5.658 0 40 JKAB Cc1ccc(C)c(CSc2nc3cc(C(=O)NC4CCCC4)ccc3c(=O)n2C[C@@H]2CCCO2)c1 33269225 CPAUTYSERDNNQQ-QHCPKHFHSA-N 491.657 5.157 0 40 JKAB COC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccccc1OC 49581286 HKSKUZFFZKEUKP-BJKOFHAPSA-N 467.363 5.146 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3ccsc3c2=O)c(C)c1 57488622 ZEYHYVFDFHMYNJ-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB O=Cc1ccc(OCc2ccccc2Br)cc1OCc1ccccc1Br 58961103 RIUZSFJTVKXSFN-UHFFFAOYSA-N 476.164 6.182 0 40 JKAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCSc1ccc(Cl)cc1)C(=O)OC2 62001619 PJBNPMDDEQLSBV-SYZQJQIISA-N 490.021 5.211 0 40 JKAB biogenic CN(CC(=O)Nc1ccccc1Br)C(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 62620716 PUXXEBFLWXIEDG-GBXBDOIYSA-N 481.434 5.384 0 40 JKAB C[C@H](CCC(=O)Nc1nccs1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 70666164 HCMMGPBPXPIOIX-MKQJCDGFSA-N 474.711 5.489 0 40 JKAB biogenic Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cccnc2N(C(=O)OC(C)(C)C)C2CCCCC2)cc1 72215751 YJRWFAVLHCEMCA-XMMPIXPASA-N 499.677 5.990 0 40 JKAB C[C@H](CCC(=O)NCc1ccccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 72326094 MQDDJIPAADLFAB-YAIFJCAJSA-N 482.709 5.105 0 40 JKAB biogenic O=C(CSc1nc2cc(Cl)ccc2s1)Nc1cccn2cc(-c3ccccc3)nc12 72333698 YAAFSFVDYJEYBF-UHFFFAOYSA-N 450.976 5.995 0 40 JKAB CCOC(=O)c1sc(N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)nc1C 89984812 WYHFCMBYQZTXLQ-GEVYNLFESA-N 457.599 6.429 0 40 JKAB Cc1ccc2c(c1)-c1c(ss/c1=N/c1ccc(C(C)C)cc1)C(C)(C)N2C(=O)c1ccco1 100116183 SUZAFKVCUSYFCN-AZPGRJICSA-N 474.651 7.629 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1ccc(Cl)cc1 106687540 LENYANWRMBHLGS-ODLFYWEKSA-N 474.763 6.599 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1ccccc1F 107042452 XZDVKPLVOZUFEM-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2cccc(Cl)c2Cl)o1 109042809 CWIILLQHBRPXCT-UHFFFAOYSA-N 494.831 6.634 0 40 JKAB CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O 140445857 CDDWAYFUFNQLRZ-SAHPFUJXSA-N 474.726 5.083 0 40 JKAB O=C(OCCOC(=O)c1cccc(C(=O)c2ccccc2)c1)c1cccc(C(=O)c2ccccc2)c1 141799798 XLFCLLUQJSONOZ-UHFFFAOYSA-N 478.500 5.162 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1cccc2ccccc12 209534798 XPLCUHTWEWKLMR-OEAKJJBVSA-N 490.378 7.099 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 222612805 JHFDWFDWLYSJMO-AREMUKBSSA-N 497.466 5.948 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1Cl 222636396 XOXCOKCZDLOAAP-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 222736860 ONBCYJYVORECSF-QFIPXVFZSA-N 499.866 6.138 0 40 JKAB C[C@@H](C(=O)NCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222801849 OQLPELQINFZXPN-SFHVURJKSA-N 471.384 5.106 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 222848240 WEIWJXJNTKBIAH-UHFFFAOYSA-N 472.994 5.699 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccc(F)cc2)cc1 222922452 NSJVGQYNUBFIMC-FQEVSTJZSA-N 480.605 5.086 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 222972926 ZIGCTYMEGLYSMX-QGZVFWFLSA-N 487.427 5.857 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2ccc(Cl)cc2C)cc1 223165481 RCGVWAOMTYPEOZ-FQEVSTJZSA-N 497.060 5.518 0 40 JKAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223285693 XWGXTEUUKOQGES-RTWAWAEBSA-N 461.418 5.183 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 223392537 BLBACBUITIAWNA-AREMUKBSSA-N 479.020 5.112 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccccc1Cl)c1ccccc1 223413720 OHKWUARGYXGUDE-VWLOTQADSA-N 469.412 6.180 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccccn1 223550587 VMGFYIYBYPJMJM-KAYWLYCHSA-N 461.594 5.593 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 223643026 ZLHZILLIZXYNIL-HSZRJFAPSA-N 459.030 5.368 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 224054838 BHQYCXZQKDQXIE-INIZCTEOSA-N 451.007 5.293 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224079697 XCOALMYHPPKCSA-GOSISDBHSA-N 493.500 5.745 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)ccc1NC(=O)C(C)C 224111843 RTSINDUQMKJENB-FTJBHMTQSA-N 487.673 6.078 0 40 JKAB Cc1ccc(OCCNC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1Cl 224167989 YYMIECYYKDKUBT-UHFFFAOYSA-N 455.813 5.362 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccccc1OC 224247100 ADFGWOASPDUUSK-UHFFFAOYSA-N 455.510 6.327 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224324621 NFTMEVILYINHEF-JOCHJYFZSA-N 481.851 6.056 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)c1 224543479 KQEITLPSWUBREJ-LOSJGSFVSA-N 475.017 6.020 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 224567932 SAVBRLFRXGGEFU-DEOSSOPVSA-N 489.081 5.448 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 224580069 HMLTYJUNLKFFTM-DNQXCXABSA-N 494.041 6.665 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cccc2ccccc12 224593389 IVINWQQVJDYLHR-AREMUKBSSA-N 474.601 5.093 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 224624600 OIFKJERZTUNRHU-BJKOFHAPSA-N 471.538 5.011 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1CSc1ccc(Cl)cc1 224676130 MGJUQRPHKDPTFQ-UHFFFAOYSA-N 462.398 6.945 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224738475 GAOVLTGFUZGUDF-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 224787977 NTDQTAQBUYOELI-HHHXNRCGSA-N 491.031 5.418 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224793303 UYPRMYVLVVNDIH-SANMLTNESA-N 463.021 5.356 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)c(OC)c1 224799308 VYQMUTCONWKLRQ-FTJBHMTQSA-N 488.613 5.336 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 224810704 AGKBJXHABISACO-NRFANRHFSA-N 467.462 5.665 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCC3)c2C)c1 224836236 CRWPTBMTHYBNQH-IZZNHLLZSA-N 476.646 5.809 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 224875137 STRRLPMZDXVYSD-NRFANRHFSA-N 493.431 5.234 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)ccc1F 224893556 HHUNEDBWZUSGGH-BJKOFHAPSA-N 462.981 6.150 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Cl)cc3Cl)o2)c(OC)c1 224933052 LONTWNFPMXMVFP-UHFFFAOYSA-N 469.324 6.585 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 225204674 NPOUFHJJMZQGLZ-IRXDYDNUSA-N 451.007 5.044 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)c(C)c1 225344956 IJNDGUYQTBFVDS-RUZDIDTESA-N 487.040 5.292 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 225494995 DLEOJWZYENLMSS-CVDCTZTESA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 225587463 ORCPMSBYBKQHSC-WMZHIEFXSA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 225616057 QRGOZCWTBVUDST-HTAPYJJXSA-N 481.489 5.949 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)c1 225638774 WIVFUXONFCCMQR-IZLXSDGUSA-N 495.652 5.490 0 40 JKAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c1 225871764 PJLWIGTZLNNUIT-NRFANRHFSA-N 457.614 7.053 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 253597029 ZBGIZDSLAAVNTK-DLQYFKQDSA-N 481.979 6.056 0 40 JKAB O=C(c1ccccc1Cn1ccnc1)N1CCC[C@H](c2cccc(-c3cccc(Cl)c3)n2)C1 257221206 DNYQDKOOHORQAW-QFIPXVFZSA-N 456.977 5.667 0 40 JKAB CCc1ccc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(-c3cccc(Cl)c3)n2)c1 257236537 HCPQJXOAAFPUMH-UHFFFAOYSA-N 467.352 6.539 0 40 JKAB CC1(C)CCC(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)CC1 257245602 IQGYALYYICRJJN-PMVMPFDFSA-N 457.062 5.563 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3cc(-c4ccc(F)cc4)no3)C2)o1 257286882 PNLYNVRLGWWTFR-IBGZPJMESA-N 461.493 5.088 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408526380 BAGLHPLFCFFKAO-QGZVFWFLSA-N 463.386 5.186 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C(C)C)cc2)c1 408550212 BMDMTXGUDFOEJZ-UHFFFAOYSA-N 466.603 5.554 0 40 JKAB O=C(COc1ccc(CNc2ccccc2Cl)cc1Br)Nc1ccccc1F 408557028 MNFZWOPQCPVALT-UHFFFAOYSA-N 463.734 5.871 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 408561779 LERNJWPILPEASK-UHFFFAOYSA-N 467.736 5.496 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2cc(C)cc(C)c2)cc1 408579984 PIGURRHGTPFCMU-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB COc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCc1ccccc1Cl 408609255 MQAHTYWGCGKMHC-UHFFFAOYSA-N 476.754 6.000 0 40 JKAB CC(C)Oc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)c2ccccc12 408631677 AHUFGBHJWSXRFX-BKUYFWCQSA-N 466.946 6.548 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)ccc1OCc1c(C)cc(C)cc1C 408632493 QNFVKPAFQRMYLY-UUYOSTAYSA-N 454.548 5.499 0 40 JKAB Cc1ccc(Sc2ccc(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)O)o2)cc1 408635197 XYIBEAYBZZMOMX-PDGQHHTCSA-N 470.959 6.660 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCCCC1 408635554 DPGASENVDYPGOS-UHFFFAOYSA-N 460.905 5.094 0 40 JKAB O=C(CCCC(=O)OCC(=O)Nc1ccc(F)cc1)Nc1ccc(Oc2ccc(Cl)cc2)cc1 408663155 GQOPVLZGQHZKEZ-UHFFFAOYSA-N 484.911 5.562 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1C 408663194 GZFCWAMKOVFFCE-KDSXSNECSA-N 465.590 5.717 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(C)c1 408667306 QDJDUYWKHQUXRR-FZOAFFARSA-N 465.590 5.717 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)cc1 408671034 RYECYXKAWCRDSL-UHFFFAOYSA-N 488.584 6.120 0 40 JKAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 408693194 KJBRHIBTLULGCO-NRFANRHFSA-N 488.993 5.254 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(F)cc2)nc1-c1ccc(Br)cc1 408693599 AQIFEJPOPVKVLP-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc4ccccc4c3)nn2-c2ccc(Cl)c(Cl)c2)cc1 408696392 AVXVKRIOYSSDBR-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB O=C(COC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccccc2)n1)c1ccc(Br)cc1 408699298 WARMQRNRBZIRGB-UHFFFAOYSA-N 496.748 5.390 0 40 JKAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C(=O)Oc4ccc5ccccc5c4C3=C[C@H](c3ccccc3)[C@@H]2C1=O 408732832 UCBGVXYWJVVIDA-URENDEMCSA-N 485.539 5.670 0 40 JKAB O=C(Nc1ccc2ccccc2c1)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 408736002 ZNEOLHXPKMDTEH-UHFFFAOYSA-N 466.544 7.761 0 40 JKAB COc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(Cc3ccccc3)OC2=O)cc1 408844175 OTWYMPSCSZFEMY-RCCKNPSSSA-N 492.325 5.216 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCC(=O)Nc2cccc(C)c2)=N1 408987169 DWPUZIMXZYHLFL-RUZDIDTESA-N 470.598 5.280 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 409009428 FPPKENOOFGNKDK-OTGIAGGSSA-N 493.940 5.055 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2C)c1 409175142 QNLXJFGADXUPNU-UHFFFAOYSA-N 479.389 5.087 0 40 JKAB O=C(CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1cccc(Cl)c1Cl 409184696 ZDQCSRIPWDGAOQ-DEOSSOPVSA-N 490.770 6.533 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)c1 409248627 FCUWLGNCRZSIBM-MYYWXDOXSA-N 486.999 6.675 0 40 JKAB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409358383 FOXZDKOLTUMATO-UHFFFAOYSA-N 471.410 5.425 0 40 JKAB CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1Cl 409379935 COPWSHQMIMTULA-ODLFYWEKSA-N 491.396 5.013 0 40 JKAB O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)CCc1ccc(F)cc1)CC2 643558420 MYKCWMVICBJFAA-UHFFFAOYSA-N 487.015 5.403 0 40 JKAB Cc1ccccc1CCNC(=O)CN1CCCC(C)(C)COc2ccccc2Oc2ncccc2C1 643575825 PWCOWFPZWDPOQS-UHFFFAOYSA-N 487.644 5.542 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(F)cc3F)n2)cc1 646622 MJUXXRVNKKJJQY-UHFFFAOYSA-N 455.408 5.180 0 40 JKAB COc1cc(-c2nc3scc(-c4ccc(Br)cc4)c3c(=O)o2)cc(OC)c1OC 709056 UAPHQFFKMJYSEQ-UHFFFAOYSA-N 474.332 5.372 0 40 JKAB CC(C)=C[C@H]1[C@H](C(=O)N(Cc2ccco2)C2(C(=O)Nc3ccc(C)cc3)CCCCC2)C1(C)C 721601 UVMUSYZPINLBQU-LOSJGSFVSA-N 462.634 6.497 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2-c2ccccc2)cc1 870416 JNVCSNCMBWGPFP-UHFFFAOYSA-N 495.004 5.548 0 40 JKAB COc1ccccc1-n1c(CNc2ccc(C)cc2)nnc1SCC(=O)N1c2ccccc2C[C@H]1C 905034 ZRIWYBRKXHJYKU-HXUWFJFHSA-N 499.640 5.266 0 40 JKAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)n1 925083 DJUBFDAWBZVXSF-UHFFFAOYSA-N 497.049 5.351 0 40 JKAB CCOc1cc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c(OCC)cc1NC(=O)CC 933473 XFJSHYSCFSMEOR-UHFFFAOYSA-N 492.601 5.794 0 40 JKAB CC[C@H](OC(=O)c1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1)C(=O)c1ccccc1 1264161 LUFCSYQESIKTHW-NRFANRHFSA-N 492.325 5.068 0 40 JKAB CCOc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 1365863 VMSXNOAVATVMDB-LJQANCHMSA-N 454.514 5.232 0 40 JKAB Cc1cc2cc(CN(CCc3ccccc3C)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1C 1371188 YABUIIUZYWWREA-UHFFFAOYSA-N 457.549 5.869 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375058 CLGDHAZNVGTDTH-DEOSSOPVSA-N 476.650 5.462 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3Cl)c(=O)[nH]c12 1378263 PJPFXSXUHCMLIS-UHFFFAOYSA-N 475.932 5.453 0 40 JKAB O=C(Nc1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1)Nc1ccc(OC(F)(F)F)cc1 1400130 YCRNZSDDVBADAE-UHFFFAOYSA-N 471.357 5.458 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4oc5ccccc5c4C)ccc3Cl)oc2c1 1413911 FLNVJCXUMYCHFR-UHFFFAOYSA-N 475.957 6.638 0 40 JKAB O=S1(=O)CCN(c2ccccc2CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)CC1 1668497 GGRMGYJJBCRHKM-UHFFFAOYSA-N 469.610 5.259 0 40 JKAB in-vitro O=C(c1cccc(Cl)c1)N(CCN(C(=O)c1cccc(Cl)c1)c1ccccc1)c1ccccc1 1797125 XKQAIANBJJVBLN-UHFFFAOYSA-N 489.402 6.987 0 40 JKAB Cc1cc2c(cc1C)N(C(=O)COc1ccc3ccccc3c1)C(C)(C)c1ssc(=S)c1-2 1832942 HRDNQSHMTODMGS-UHFFFAOYSA-N 477.676 7.637 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccc(C)cc4C)cc3n2)cc1 1861325 GTJCKFWBPNJISH-UHFFFAOYSA-N 492.048 6.160 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1ccc(Cl)c(Cl)c1 2056726 MMNLSOMZUDEOQH-UHFFFAOYSA-N 452.124 7.361 0 40 JKAB CC(C)COC(=O)c1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2062989 OTOHUOWVZUVMTL-UHFFFAOYSA-N 461.128 5.914 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)sc2c1CCCCC2 2085966 DHDOWCDJNLAABQ-UHFFFAOYSA-N 474.582 6.644 0 40 JKAB CCCCCOc1ccccc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC 2104648 AVAFZNKHZKHXKL-DEOSSOPVSA-N 464.591 5.664 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3ccc(NC(=O)c4ccccc4)cc3s2)c(C)c1 2187616 CWLKLCOAQVEUGK-GOSISDBHSA-N 475.639 6.593 0 40 JKAB Cc1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)n(Cc5ccco5)c4ncn3n2)cc1 2213538 UDBFCGMAMDQJLV-UHFFFAOYSA-N 481.559 7.030 0 40 JKAB COc1cccc(-c2c(NC(=O)c3ccccc3Cl)n(-c3ccc(C)cc3)nc(C)c2=O)c1 2239574 DPTKWKMLRBRMHN-UHFFFAOYSA-N 459.933 5.431 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 2357831 VXNFBLRNJRSBNV-QHCPKHFHSA-N 468.534 5.778 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nnc2-c2ccccc2)cc1 2453530 CWADUMMTRKPXGQ-UHFFFAOYSA-N 495.402 5.436 0 40 JKAB CCOC(=O)c1c(N[C@H](NC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2)sc(C(C)=O)c1C 2682446 HUQBDVNNKJIPFE-QFIPXVFZSA-N 498.988 5.140 0 40 JKAB Cc1ccc(S(=O)(=O)N(C[C@H](O)Cn2c3ccccc3c3ccccc32)c2c(C)cccc2C)cc1 2690102 CSLVEAJQHJMEKF-XMMPIXPASA-N 498.648 5.976 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2C(=O)c2ccccc2)cc1 2699371 KATWBZHGVSBFRT-UHFFFAOYSA-N 484.577 5.588 0 40 JKAB CCn1cc(CNC(=O)c2cc(-c3cc(C)ccc3C)nc3ccc(Br)cc23)c(C)n1 2776261 VXBPVDUWVLKYDK-UHFFFAOYSA-N 477.406 5.736 0 40 JKAB CCCOc1ccc(C2C(C(=O)OCC)=CN(Cc3ccc(F)cc3)C=C2C(=O)OCC)cc1 2797547 CUUNLSDAXACKFY-UHFFFAOYSA-N 467.537 5.108 0 40 JKAB C[C@H](CCc1ccco1)N(C)C(=O)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 2808979 NQZAHSSJGHOQHF-GFCCVEGCSA-N 482.915 5.816 0 40 JKAB Clc1ccccc1CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 2974984 BWUKEIKGQHYNGE-UHFFFAOYSA-N 489.804 7.116 0 40 JKAB CCc1ccc(C(=O)C[C@@H](Nc2ccc(Br)cc2)c2ccc(OC)c(OC)c2)cc1 3084319 WLNNVMTWXWDEDZ-JOCHJYFZSA-N 468.391 6.455 0 40 JKAB O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1ccccc1C(F)(F)F 3244007 JUCAYJVFOOQLCB-UHFFFAOYSA-N 456.445 5.778 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)cc1 3269360 VWWURRILJWNZJH-GOSISDBHSA-N 473.598 5.639 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1ccc(F)c(F)c1F 3272083 YFDOQKOWAXJBFJ-UHFFFAOYSA-N 495.577 5.348 0 40 JKAB COc1ccc(-n2c(SCCOc3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 3292945 KFXHUFLELXZAFM-UHFFFAOYSA-N 464.612 5.506 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1cccnc1 3295525 QWZWYDVNNRCHSJ-UHFFFAOYSA-N 492.048 6.147 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)cc1 3303749 NPRYBBGEUWMXBK-UHFFFAOYSA-N 495.910 5.746 0 40 JKAB CC(C)(C)c1ccc(CNC(=O)c2cccc(C(=O)NCc3ccc(C(C)(C)C)cc3)c2)cc1 3619815 JILUPBVSIWRNAN-UHFFFAOYSA-N 456.630 6.142 0 40 JKAB CC[C@](C)(Nc1ccc(C)cc1)c1nnnn1[C@@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C 3877816 LIJIUTCRNKZDLS-KETLWMDQSA-N 472.464 7.326 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1cccc(-n2cccc2)c1 4121866 DBBAOALPTNRMRV-HKBQPEDESA-N 472.544 5.638 0 40 JKAB Cc1ccc(C(O)(c2ccc(C)cc2)[C@@H]2CCCCC2=C(c2ccccc2)c2ccccc2)cc1 5052627 VTRSSJBVZGDMEN-JGCGQSQUSA-N 458.645 8.232 0 40 JKAB O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)c1c(/C=C/c3ccc(Cl)cc3)ccc(=O)n1C2 5441416 UMHKQLPQYPRQOD-NTPJFSOPSA-N 451.998 5.134 0 40 JKAB biogenic,in-vitro COc1ccccc1NS(=O)(=O)c1cccc(-c2n[nH]c(=S)n2[C@H](C)CCCC(C)C)c1 6170896 SQVWTHMJQRKTDD-QGZVFWFLSA-N 474.652 5.804 0 40 JKAB CCN(CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 6193036 AHSYULJUDYBJNV-UHFFFAOYSA-N 487.069 5.121 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2cccc(Cl)c2)c1 6442741 XAPPNNZXVWHRQI-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1 6443392 XPMYNSLSUBGQRG-IBGZPJMESA-N 477.033 6.248 0 40 JKAB C[C@H](NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(-c2ccccc2)cc1 8621573 ZMSIKJIWBGIAMT-QFIPXVFZSA-N 489.575 5.026 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12)c1ccc(Br)cc1 8722002 GGKLPXWLFKQARB-UHFFFAOYSA-N 480.745 6.357 0 40 JKAB CS(=O)(=O)N(C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)c1ccc(F)cc1 8754344 YKBUBGKQSFXAFO-GOSISDBHSA-N 481.376 5.068 0 40 JKAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1nnc(-c2ccccc2)o1 8772664 ZQXCWSNHMDSIEJ-PBHICJAKSA-N 468.966 5.132 0 40 JKAB Cc1nc2c(Br)cc(Br)cc2cc1Oc1ncc(C(F)(F)F)cc1Cl 8781848 TVSPYKZQXNDOHF-UHFFFAOYSA-N 496.508 6.928 0 40 JKAB Cc1ccc(C)c2nc(O)c([C@H](c3nnnn3C(C)(C)C)N3CC=C(c4ccc(F)cc4)CC3)cc12 8829035 HGIYRZXALMDXGX-RUZDIDTESA-N 486.595 5.317 0 40 JKAB aggregator CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 8832312 OZAHZNIJBPMGGW-UHFFFAOYSA-N 464.993 6.686 0 40 JKAB CCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)ccc3o2)cc1 8833144 OLUTXYROXMDHRB-UHFFFAOYSA-N 485.996 6.991 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)c(F)c1F 8833252 PPQODWVCPVIDFQ-UHFFFAOYSA-N 489.450 5.495 0 40 JKAB O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1cccc2c(Br)cccc12 8895305 UJBHCRKIADMCTO-UHFFFAOYSA-N 487.728 6.401 0 40 JKAB Cc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c(C)c1 8923655 SVRHXGSIQMJJCJ-SANMLTNESA-N 468.380 5.926 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)n1-c1ccc(Cl)cc1)N(C)C 9101243 FFRJDNRWHJECOG-IBGZPJMESA-N 498.096 6.001 0 40 JKAB Cc1cc(C)n2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(C)c(Cl)c3)nc2n1 9141639 ZFQKOBRXASXMNB-UHFFFAOYSA-N 461.978 5.299 0 40 JKAB CC(C)c1nc2sc3c(SCC(=O)c4ccc(F)cc4)ncnc3c2c2c1CCCC2 9168756 AHJHJMURTDULRR-UHFFFAOYSA-N 451.592 6.356 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(F)cc1 9191385 XHYRUJWPXZAJNZ-NJDAHSKKSA-N 457.288 5.184 0 40 JKAB c1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccc6ccccc6n5)nc4c32)cc1 9209728 BLHKAIQCCSYMDT-SANMLTNESA-N 477.527 6.779 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)c1 9260857 LLEJOHVPLLQPPD-OEAKJJBVSA-N 476.529 5.388 0 40 JKAB COc1ccc(OCc2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2F)cc1 9284832 ONFLQLYUTHNIQU-UHFFFAOYSA-N 489.532 5.336 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1 9296250 AWVWNAQUZNQJHQ-STZFKDTASA-N 458.986 5.791 0 40 JKAB CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2c(F)cccc2Cl)cc1 9414053 LROCLLBTBQHASZ-UHFFFAOYSA-N 452.869 6.129 0 40 JKAB Cc1c(CC(=O)N(C)CCc2ccccn2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 9420795 IKIXQNHQOSNTJI-UHFFFAOYSA-N 486.955 5.807 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)c1c[nH]c2ccccc12 9460280 PJOKOHPGBGUSGR-YJBOKZPZSA-N 450.539 5.108 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1 9469295 YMYDIGFOLNFXLX-OAQYLSRUSA-N 490.585 5.000 0 40 JKAB O=C(CC[C@@H]1N=C(O)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccc(Oc2ccccc2)cc1 9576158 PRBPHWOZICNANE-VWLOTQADSA-N 482.540 5.046 0 40 JKAB O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)c1n[nH]c(=O)c2ccccc12 9584340 HMGFAPLVNDHADL-UHFFFAOYSA-N 452.333 5.089 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1ccc(Br)s1 9607118 MNOQPHWTDDWVHR-CQSZACIVSA-N 482.400 5.062 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)Nc3cccnc3Cl)n2C2CCCCC2)c1 9634561 NYBZALHZEMYKMJ-UHFFFAOYSA-N 487.029 5.183 0 40 JKAB CCCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 9667862 GJMUDKOCPGQEEI-QYVZARNFSA-N 479.576 5.959 0 40 JKAB CCOc1ccc(CCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1OCC 9835634 XJRACSVZNIKMPG-UHFFFAOYSA-N 480.630 5.022 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)c3nc4c(s3)CCCC4)o2)cc1 9871611 RCAJOPJWQYHPPO-UHFFFAOYSA-N 492.626 5.406 0 40 JKAB CC(C)CN(CC(C)C)C[C@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 9968838 FOJPZCWYJLWHLP-SANMLTNESA-N 468.663 5.010 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)s1 10037267 JYHLXBNBUICKHD-MRXNPFEDSA-N 497.627 5.415 0 40 JKAB O=S(=O)(Nc1ccccc1SCc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 10112682 BFJRXYMHRGBBEJ-UHFFFAOYSA-N 458.819 6.740 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCSCc3ccccc3Cl)c2C)cc1 10328173 AICDUPTWDRBAPD-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CC(C)(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 10359012 YJWSANDCOGIBHZ-UHFFFAOYSA-N 471.022 6.010 0 40 JKAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(Br)cc2C)cc1 11116798 HNJLLJYHJQTTCE-SFTDATJTSA-N 472.408 5.274 0 40 JKAB CCc1ccccc1NC(=O)c1nnn(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)c1C 12274507 GSCNYEJMYFNROS-UHFFFAOYSA-N 457.921 5.852 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cc1OC 12564206 VQGJONGMAQLWKM-AWNIVKPZSA-N 486.977 5.118 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2s1 12637361 FQQLMTQVUYBQPM-UHFFFAOYSA-N 463.868 6.048 0 40 JKAB Cc1ccc(Nc2ncnc3sccc23)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 12642844 CKVUBPLKKWPMJD-UHFFFAOYSA-N 464.494 5.563 0 40 JKAB COc1ccccc1NC(=O)N(CCc1cccc(C)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 12706342 XVHOOUWSBZAPHI-UHFFFAOYSA-N 469.585 5.739 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cc(-c4nnc5n4CCCCC5)ccc3F)cc12 12757891 PZAQLSIQGYYAMG-UHFFFAOYSA-N 486.576 5.772 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13063872 QJBDVWYZOSMPAY-SANMLTNESA-N 470.621 5.157 0 40 JKAB O=C1C[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)c2cccc3cccc1c23 13071066 PSTRAUXJEKUKDY-DEOSSOPVSA-N 479.377 7.173 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F 13110138 PJGHMAVESBLGJB-UHFFFAOYSA-N 476.964 6.492 0 40 JKAB COC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1C 13118103 DBSMIMDBMSFHMF-UHFFFAOYSA-N 480.977 5.294 0 40 JKAB COc1cc(CN(C)C(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)ccc1OCc1ccccc1 13165015 BLSYZIZGHYIZLH-DEOSSOPVSA-N 487.600 5.177 0 40 JKAB Cn1c(CNc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 13423949 UFHZFBKYIJCCSL-UHFFFAOYSA-N 490.338 5.484 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(NC(C)=O)cc2)cc1 13502382 DKCQEQLXFBUDNJ-MUUNZHRXSA-N 498.627 5.439 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)NCCCc1ccccc1 13525196 FRVJMFOPTFCLKR-UHFFFAOYSA-N 497.542 5.246 0 40 JKAB CCCCN(Cc1ccccc1)C(=O)c1cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccccc1 13557418 YYQNIBMZMHUJEE-UHFFFAOYSA-N 478.596 5.448 0 40 JKAB CC[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715758 YNCPXCBECKDOBT-OAQYLSRUSA-N 458.580 5.160 0 40 JKAB CCOc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccccc2Br)cc1 13750499 MDCRORFUVAMOSU-UHFFFAOYSA-N 491.385 5.845 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4c(F)cccc4Cl)[C@@H]3C2=O)c(C)c1 13810994 PINIHTSUYLLQKH-VABKMULXSA-N 450.897 5.147 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)c1OC 13811024 ZTZGLBDKDPCNGV-UKILVPOCSA-N 490.922 5.301 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3cc(C)sc3C)nc3c2cnn3C(C)C)cc1OC 14018898 LGVZHKRSFUQTCJ-UHFFFAOYSA-N 450.564 5.627 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)c3)oc2c1 14272287 PEIRFAVQPCHBFU-UHFFFAOYSA-N 463.320 7.622 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(N2CCCC2)cc1 14274958 HCSXMVOMMMGTRR-CSKARUKUSA-N 486.424 6.380 0 40 JKAB CCOc1cc(C(=O)NC(=S)Nc2nc3c(C)ccc(C)c3s2)cc(OCC)c1OCC 14275647 OOOHWFBULNNUHZ-UHFFFAOYSA-N 473.620 5.236 0 40 JKAB Cc1cc2sc(NC(=S)NC(=O)c3sc4ccccc4c3Cl)nc2cc1Cl 16284258 PCGGPFGSIXMOGH-UHFFFAOYSA-N 452.413 6.253 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)cc1 16750338 RJIZUROYPDHWRE-SANMLTNESA-N 477.601 6.112 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Oc3ccccc3)c2)N1C[C@H]1CCCO1 16751197 YZUBGPZIKZQFKK-BWKNWUBXSA-N 453.494 5.310 0 40 JKAB O=C(c1ccccc1)C1C(/C=C\c2ccccc2)C(C(=O)c2ccccc2)C1/C=C\c1ccccc1 16932039 LGQBEAZGINLCLF-SXAUZNKPSA-N 468.596 7.657 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC(F)(F)F)cc2)c(C)c1 16955849 NCRYGBNKDQPEFW-UHFFFAOYSA-N 488.491 5.690 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)c1 19856166 YGHZLVCIPBDSAC-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=N[C@H]2c2ccccc2)cc1 19899578 QIGOAHGJRGIJBW-DEOSSOPVSA-N 451.530 5.415 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)nnc1-c1ccc(Cl)cc1 19928833 XZCXKRVEJGCJFW-UHFFFAOYSA-N 466.781 6.268 0 40 JKAB COc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 20049426 JTDLVWYAFPHLPJ-AWEZNQCLSA-N 495.384 5.209 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20458700 NPIHRKXVGHCNMB-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB COc1ccccc1NC(=O)c1nn(-c2ccccc2Cl)c2c1Cc1cc(OC)c(OC)cc1-2 20744876 YGFGGMTZLVUQRJ-UHFFFAOYSA-N 475.932 5.375 0 40 JKAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)ccc1OCc1cccc(Cl)c1 22110322 UIDPIZQEOXUNLQ-UHFFFAOYSA-N 452.967 5.592 0 40 JKAB CCN(CC)Cc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1 22536804 UHHGAWMBIHZHGJ-UHFFFAOYSA-N 454.821 5.071 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1C 22567359 SLKBWAPHHBYECD-UHFFFAOYSA-N 459.615 5.980 0 40 JKAB O=C(CSc1cccc2cccc(Cl)c12)OCc1cc(=O)n2c(n1)sc1ccccc12 24843259 FCUDWFASXOIZPT-UHFFFAOYSA-N 466.971 5.551 0 40 JKAB Clc1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2CCN2CCOCC2)cc1 27525651 WITFUPCZTGKTES-DAFNUICNSA-N 468.837 5.741 0 40 JKAB Cc1cc(C)cc(OCCn2c([C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)nc3ccccc32)c1 27792745 NTWJXOYMGOJCNQ-HSZRJFAPSA-N 453.586 5.869 0 40 JKAB O=C(CSc1ccc(F)cc1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 32124708 SYNUXZWDDLVHFY-UHFFFAOYSA-N 454.592 5.427 0 40 JKAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 32623766 JHUIETCDVAVJFX-OAQYLSRUSA-N 493.818 6.030 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1ccc(Cl)c(Cl)c1 32691919 ULCKJNSRHJWEKC-UHFFFAOYSA-N 466.393 6.848 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)cc2)n1C 33696887 UZRGFQBZWSSIJV-LJQANCHMSA-N 497.879 6.585 0 40 JKAB O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 33713437 FZPHIGFANFNMMY-JLHYYAGUSA-N 460.942 5.640 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1cc(C)ccc1C 33806968 UVKOBHPKVKLKFF-UHFFFAOYSA-N 496.607 7.124 0 40 JKAB CC(=O)c1cccc(N2C(=O)/C(=C/c3ccc(-c4c(Cl)cccc4Cl)o3)SC2=S)c1 35041530 PNVVASPJWRKKAK-ODLFYWEKSA-N 474.390 6.862 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1NC(=O)c1cccc(Cl)c1 35419802 HCVNDXUPMXMSQS-UHFFFAOYSA-N 495.782 5.164 0 40 JKAB CC(=O)c1ccc(N2CCN(CC(=O)c3c(-c4ccccc4)n(C)c4ccccc34)CC2)cc1 35526366 HZZRJCBZAFFWLY-UHFFFAOYSA-N 451.570 5.053 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CC[C@@H]3N=C(O)N([C@H](C)c4ccccc4)C3=O)ccc21 36576005 NBBYYIDIRDSHCV-JPYJTQIMSA-N 468.557 5.419 0 40 JKAB O=C(NCc1ccccc1Cn1ccnc1)c1ccccc1CSc1nc2ccccc2[nH]1 40023570 TXRAHZHDLAASBS-UHFFFAOYSA-N 453.571 5.030 0 40 JKAB O=C(c1cc(F)c(F)c(F)c1F)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 40487524 OEEMHTKZNBDQSK-YPIXENADSA-N 464.462 6.680 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3nc(C)cs3)n2-c2cccc(C(F)(F)F)c2)cc1 44087791 VXBYMMHXXLHCCY-UHFFFAOYSA-N 488.560 6.362 0 40 JKAB CCOC(=O)CSc1ncc(-c2ccc(Br)cc2)n1-c1cccc(C(F)(F)F)c1 44087881 WBNSERXRYVXHII-UHFFFAOYSA-N 485.325 5.976 0 40 JKAB COc1ccc(Br)c(C(=O)N[C@@H](Cn2cnc3ccccc32)c2ccc(F)cc2)c1 59019519 YVVKACIBAJKEIW-NRFANRHFSA-N 468.326 5.118 0 40 JKAB O=C(OCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)c1ccccc1Oc1cccnc1 62602243 BWJQNBLRKRNILU-FQEVSTJZSA-N 489.578 5.532 0 40 JKAB CCN(CC)C(=O)c1cnc2ccc(Cl)cc2c1N1CCN(c2ccccc2Cl)CC1 72328442 MLYHVFIAEGNQSK-UHFFFAOYSA-N 457.405 5.350 0 40 JKAB Cc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)Cc4cccs4)[C@@H](c4ccco4)C3=C(O)C2)cc1 100426068 UXQWBNUCWYBXEK-DFXYEROKSA-N 494.616 7.442 0 40 JKAB BrC1(Br)[C@H]2CC34C[C@@H]5[C@@H](CC3(C[C@@H]21)C4)C5(Br)Br 101048531 ITMYIVSHJWDBNE-DUXRWQTISA-N 489.871 5.415 0 40 JKAB Cc1cc(C(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c(C)n1CC(F)(F)F 102320630 AVUHAWXCONXOOS-AJHHTPGJSA-N 490.360 5.517 0 40 JKAB COc1ccc(C(=O)[C@H](C(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(OC)cc2)cc1 102946446 OAKAJDHFFQYYKP-OAQYLSRUSA-N 472.324 5.185 0 40 JKAB Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1S(=O)(=O)Nc1cccc(C)c1C 107629792 BWRDUDLNZWIYSG-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 138834893 WNZYREGAPVKHOQ-UHFFFAOYSA-N 480.948 5.731 0 40 JKAB Cc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222541811 GMWKZRYFSGOIAL-LJAQVGFWSA-N 470.657 5.567 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 222785368 KZRLGCDNEPHTGN-OAHLLOKOSA-N 453.435 5.418 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 222792367 DLTAUJIFXYEVJD-OAQYLSRUSA-N 495.447 5.275 0 40 JKAB CC(C)C(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223059205 SLWXKPUDONATEX-VWLOTQADSA-N 483.439 5.906 0 40 JKAB CC[C@H](NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223065319 ONYOVQFXGYOVQP-QHCPKHFHSA-N 493.069 5.041 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Br)cc1 223097057 JTPAPBZXCFJHET-LJQANCHMSA-N 491.495 5.324 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223272852 OFNSDTGJTYUHNF-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1C(C)C 223300961 ICKRIJPVHUYLBQ-FQEVSTJZSA-N 480.630 5.727 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223303431 SZLONGGMOQTCTK-SANMLTNESA-N 463.021 5.276 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 223317029 GTMDRLPHTAGQCG-OAHLLOKOSA-N 471.812 5.359 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 223391334 SOZTZYGCKHMAOL-QGZVFWFLSA-N 474.985 5.114 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 223536215 PDDFBYQGEDBQEB-CPJSRVTESA-N 497.010 5.413 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 223567716 FVOZFVKZZPZCGE-IBGZPJMESA-N 495.483 5.285 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 223647569 JTUNNWYHMRTNCD-NLFFAJNJSA-N 497.010 5.413 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 223752816 GEHSMHAHRMJXKU-RPWUZVMVSA-N 495.435 6.365 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223769759 OBGVJILAHLCFKT-CLJLJLNGSA-N 469.614 5.124 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 223923592 CRSUIQRPSWNQBA-INIZCTEOSA-N 453.435 5.337 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 224008589 FTUSSDNMHLRKCI-INIZCTEOSA-N 481.851 6.056 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224181943 NCDQUDGMQWJJMI-MHZLTWQESA-N 456.630 5.401 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 224244139 GZBDHNQWXBQFTB-HHHXNRCGSA-N 477.048 5.666 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1-c1cccnc1 224360480 PSLHSIAFGFRWQW-RRPNLBNLSA-N 467.642 6.185 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1cccc(C)c1 224389378 KZHHBOGSASDDDC-UHFFFAOYSA-N 453.538 7.017 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 224492629 ZTKHXPJMRIYMDV-QHCPKHFHSA-N 493.500 6.342 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1COc1cccc(Cl)c1 224494449 VIPSCIDJGBBQIN-UHFFFAOYSA-N 499.947 5.374 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 224503225 TYIACZNKGBGKJD-NRFANRHFSA-N 451.394 5.096 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)c1 224524348 PKMRVDKQTOUAJG-JWQCQUIFSA-N 458.587 5.327 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3OC)o2)cc1 224589315 QQJULUIZTAHHSQ-RPBOFIJWSA-N 485.565 5.314 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C2CCCC2)N1c1ccc(Oc2ccccc2)cc1 224632886 CAYMUIFKITWEJN-NSOVKSMOSA-N 480.637 6.968 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)cc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224841811 HZOCVIZHCYWWRF-GDLZYMKVSA-N 498.667 5.690 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc(Cl)c(Cl)c1 224897527 TZTRFWJXXARVNX-UHFFFAOYSA-N 491.396 6.078 0 40 JKAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c1C 224926060 ONWVKAFKEZCDBI-FCHUYYIVSA-N 469.452 5.768 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCCC2)cc1 224941912 FDCVTRUGZPUDQJ-UHFFFAOYSA-N 484.021 5.164 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 225090311 COGVKRNDCKCXMN-RUZDIDTESA-N 471.041 5.592 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 225280266 LNNDQFUWYYYKGS-ZWKOTPCHSA-N 493.475 6.002 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 225283363 BUSOESIKWSDXRH-NDEPHWFRSA-N 486.656 5.547 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 225327436 GXUNHJYBZIOBEQ-NRFANRHFSA-N 465.421 5.323 0 40 JKAB CCCCn1c(SCc2nc(-c3cccc(Br)c3)no2)nc2ccccc2c1=O 225529783 DPJYOBBRZRPVHM-UHFFFAOYSA-N 471.380 5.301 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(Cl)cc3)no2)n1Cc1ccccc1Cl 225538715 WUMBZOJDHNPUCU-UHFFFAOYSA-N 495.391 6.094 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 225547967 ZGWZPOKYLSRTRU-QHCPKHFHSA-N 485.411 5.067 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 225722513 DRJHTZIGRQRSQJ-VFNWGFHPSA-N 469.840 5.911 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2n1Cc1ccccc1Cl 225797008 BKFYYLVGNPKHFP-UHFFFAOYSA-N 465.383 5.219 0 40 JKAB C[C@H](NC(=S)Nc1nc(N2Cc3ccccc3C2)cc(N2CCC[C@@H](C)C2)n1)c1ccccc1 225961262 HXCKKSKMIKIQPJ-UXHICEINSA-N 472.662 5.281 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)C1 225975848 GIIMYNLRZGKTAR-IRXDYDNUSA-N 492.520 6.064 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 245284966 VKVKMUNLOJTFBN-KGWSRGFLSA-N 488.028 5.600 0 40 JKAB Cc1nccn1Cc1cccc(C(=O)N2CCC(c3cccc(Cc4ccc(F)cc4)n3)CC2)c1 257216997 CXAWAFSCDNHSEW-UHFFFAOYSA-N 468.576 5.385 0 40 JKAB O=C(O)c1ccc([C@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1CCc1ccc(F)cc1 257248905 JFTNQOAGRUNQSE-XMMPIXPASA-N 466.940 5.264 0 40 JKAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 257267325 MGUGQHDELPXJIO-MUUNZHRXSA-N 495.978 5.114 0 40 JKAB Cc1ccccc1CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@@](C)(Cc1ccc(C(C)C)cc1)O2 257286794 PNBIAWDCDDZZFC-JGCGQSQUSA-N 499.651 5.753 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(C(=O)c2c(F)cccc2F)C1 257301669 RZIGVUIBIVWZOP-LJAQVGFWSA-N 492.566 5.315 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccc(Cl)cc1 408554568 CFEOUGIEOVOAGK-UHFFFAOYSA-N 465.358 5.445 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1NC(=O)c1cccc(Cl)c1 408557943 OYEQNJNPWYCXQI-UHFFFAOYSA-N 462.980 5.124 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1NC(=O)c1ccccc1C 408562408 ZPKDGQSLTSBBFS-UHFFFAOYSA-N 464.465 5.076 0 40 JKAB COc1cc(CNc2ccc(Br)cc2C)ccc1OCC(=O)Nc1cccc(C)c1 408611809 ROAYUOVQBTVOJU-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cccc(OC(C)C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408630438 UQNOQUJDPPIORR-UHFFFAOYSA-N 482.602 5.015 0 40 JKAB COc1c(Br)cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc1Br 408632690 GXPZGAAZHXPFTO-ZSOIEALJSA-N 485.153 5.579 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2c(CC)cccc2CC)cc1 408670200 YPWOJVDYXCNTBD-UHFFFAOYSA-N 496.604 5.059 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)N4CCCCCC4)c3)c3cc(C)ccc3n2)cc1 408684325 OVQHZOXTVNUAJA-UHFFFAOYSA-N 477.608 6.787 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]12 408729327 AXGRMDKMCRLJGF-YFVWJHKLSA-N 463.533 5.134 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(Br)cc1OCc1ccc(F)cc1 409016736 VNMGFNWPFCMFRV-RGVLZGJSSA-N 497.320 5.273 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccc(Cl)cc2)cc1C 409090440 QRPMIUXSXDOAIT-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409098574 PHJTZYTZXPWKLP-GIJQJNRQSA-N 486.804 6.681 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccc(Cl)cc2)c1 409098651 JAJCNNBMEHVWNU-UHFFFAOYSA-N 487.387 6.419 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)C1=O 409106475 NPSVOFIMXFQQRI-WOJGMQOQSA-N 462.365 5.401 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O 409151436 BIVANBJIBKWVGS-HAHDFKILSA-N 495.000 6.347 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2)N1CCN(c2cccc(Cl)c2)CC1 409167961 PBSHQSRTKPJYGK-YCWQJBQDSA-N 498.070 6.599 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409241410 NDVGKSNSLCQYDN-RGVLZGJSSA-N 482.385 5.654 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OC(C)C)c(Br)c2)C1=O 409363143 URKUJZMCTHCNDT-ODLFYWEKSA-N 489.391 5.220 0 40 JKAB CC(C)c1ccc2c(c1)Cc1cccc(c1)CN(C(=O)COc1ccccc1)CCOCCO2 643564688 ALFGCHXNITVBHM-UHFFFAOYSA-N 459.586 5.217 0 40 JKAB COc1cccc(CN2CCC3(CCCCc4ccccc4OCCCC(=O)N(C)C3)CC2)c1OC 643564732 CIWKRVUHZULGBN-UHFFFAOYSA-N 494.676 5.330 0 40 JKAB Cc1cccc(CN2CCC(N3C(=O)NCCOc4ccccc4[C@H]3c3ccccc3)CC2)c1 2037978171 FOCACBRHZWQBGO-MUUNZHRXSA-N 455.602 5.153 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 686625 INLWZOREKZXVOK-UHFFFAOYSA-N 459.015 5.693 0 40 JKAB CC(C)(C)[C@H]1CCc2oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3c2C1 944095 XSDQVGQIZKDGDN-ZDUSSCGKSA-N 452.403 6.691 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nc3ccccc3c2=O)cc1 1088893 CWEPWDDHWZWRNP-UHFFFAOYSA-N 459.571 5.078 0 40 JKAB COc1ccc(CN(Cc2ccccc2Cl)[C@@H](c2cccs2)c2nnnn2C(C)(C)C)cc1 1338493 FWAVNMSJILAHAS-QHCPKHFHSA-N 482.053 5.943 0 40 JKAB CCOc1cc(/C=C2/N=C(C)OC2=O)cc(Br)c1OCc1ccc(Cl)cc1 1440339 COEAPIBSBWBRBA-RQZCQDPDSA-N 450.716 5.396 0 40 JKAB O=C1Nc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1 1554383 IJUMFEAYOMCXAQ-VWLOTQADSA-N 481.518 6.187 0 40 JKAB in-man Cc1ccccc1C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1780027 RUSOKELFUFGABA-UHFFFAOYSA-N 451.272 5.875 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc(C)c4)c3)nc2c1 1857950 MDAGPKWYICSURY-INIZCTEOSA-N 478.017 7.097 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)sc(C)c1C 1896141 PUJIHMOUOJDKQV-UHFFFAOYSA-N 461.634 5.156 0 40 JKAB CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccccc3Cl)CC(=O)N21 2108691 ZXUURVPIQBGDBY-CUBQBAPOSA-N 499.998 5.105 0 40 JKAB biogenic Cc1cccc(-n2c(SC/C=C/c3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)c1 2237040 SKOZLRFEIZCEMY-XYOKQWHBSA-N 474.651 6.412 0 40 JKAB CCCCCCc1cc2cc(-c3nnc(-c4cc5ccccc5cc4O)o3)c(=O)oc2cc1O 2270831 RKHVJECVIDNVAD-UHFFFAOYSA-N 456.498 6.197 0 40 JKAB Cc1ccccc1-n1c(SCCc2ccccc2)nc2ccc(I)cc2c1=O 2356656 DLERHDRJGQBFJY-UHFFFAOYSA-N 498.389 5.634 0 40 JKAB Cc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2446598 LGLUPMAPUDADCR-UHFFFAOYSA-N 482.480 8.139 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)c1cc2ccccc2o1 2637609 JVVDGWBJZHGKLL-UHFFFAOYSA-N 496.430 6.934 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)NCCc1ccc(F)cc1 2660788 HLRFMSBKWFOIOA-UHFFFAOYSA-N 480.996 5.237 0 40 JKAB Cc1ccc(C)c(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)c1 2714019 BVJNPYLAIBQIIA-UHFFFAOYSA-N 477.587 6.170 0 40 JKAB O=C(Nc1c(F)c(F)c(Br)c(F)c1F)c1cnn2c(C(F)F)cc(C3CC3)nc12 2777565 VNXFHOQQGUIPOR-UHFFFAOYSA-N 479.178 5.116 0 40 JKAB O=C(CSc1nccc(-c2ccco2)n1)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 2793420 YVIOSDBFGPSDSG-UHFFFAOYSA-N 460.346 5.019 0 40 JKAB CC(C)c1ccc(NCC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)cc1 2887757 AUJFJCFYQCXTIT-UHFFFAOYSA-N 467.944 6.580 0 40 JKAB O=C(CSc1ccc2ccccc2c1Br)OCC(=O)c1ccc(Br)cc1 3225194 XJINILVUWPVTMP-UHFFFAOYSA-N 494.204 5.883 0 40 JKAB O=C(NCCCOC(=O)c1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccccc2)cc2ccccn12 3231222 UTKIKKFIHIKCHN-UHFFFAOYSA-N 495.362 5.459 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)N1CCc2ccccc21 3266300 LCYPERSYOKFXQB-UHFFFAOYSA-N 465.644 5.133 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnnn1-c1ccc(Cl)cc1)c1ccccc1 3280555 OSHIDZDREBCAML-OAQYLSRUSA-N 465.966 5.105 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2OC(F)F)nc2ccccc2c1=O 3282258 AYEQVRUHYYCXNZ-UHFFFAOYSA-N 467.497 5.026 0 40 JKAB CCN(Cc1ccccc1)C(=O)COC(=O)c1sc2c(Cl)c(OC)ccc2c1Cl 3322222 WCHBQVIJDMDLMP-UHFFFAOYSA-N 452.359 5.422 0 40 JKAB CSc1cccc(NC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 3325446 NJIVDDRRJFWETD-UHFFFAOYSA-N 454.617 5.249 0 40 JKAB COc1ccc(Br)cc1-c1nc(CSc2nc(-c3ccc(F)cc3)cs2)cs1 3417553 HETALPNUFREOCD-UHFFFAOYSA-N 493.448 7.136 0 40 JKAB CCCOc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1OCC 3628486 ARRIAIYRWXMDDR-VWLOTQADSA-N 452.576 5.189 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C)CC[C@@]23C)C1(C)C 5731936 UMRPOGLIBDXFNK-VJDNWQLVSA-N 468.766 8.740 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6135517 LGGJZXSBBHYSNQ-UHFFFAOYSA-N 461.656 6.168 0 40 JKAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 6141569 BNRIJHHWNWBPNZ-LBPRGKRZSA-N 499.397 5.040 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccc2)[C@@H]3c2ccc(OCC)cc2)cc1 8431550 IXYYWXNXQWZNTH-IWPCDQQLSA-N 480.608 6.921 0 40 JKAB CCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(Cl)cc3)c(Cl)c1)C2=O 8722048 RIPUPFDWVMRWLD-UHFFFAOYSA-N 470.308 6.153 0 40 JKAB Cc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c(C)c1 8755916 VFIDGOMVDJYOLS-OAQYLSRUSA-N 474.004 6.296 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1F)c1ccccc1F 8810751 KMHAIJHEQUKYEA-UHFFFAOYSA-N 496.560 6.169 0 40 JKAB COc1cccc2c1O[C@H](c1ccc3noc(-c4ccccc4)c3c1)N1N=C(c3ccc(C)cc3)C[C@H]21 8834435 JZEOTAQBQVGJTH-DLFZDVPBSA-N 487.559 7.054 0 40 JKAB CC(C)[C@H]1O[C@@H](c2cccc(NC(=O)C(=O)c3c(-c4ccccc4)[nH]c4ccccc34)c2)OCC1(C)C 8892187 KIQQSTXFWQUDQP-DGPALRBDSA-N 496.607 6.753 0 40 JKAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1 8965589 YXBLSKQUEMFDJI-HXUWFJFHSA-N 472.610 5.271 0 40 JKAB CCCCc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCc3ccccc3Cl)cc2)cc1 8986090 HQSXGXDKLCEWTK-PMERELPUSA-N 497.038 8.033 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 9064720 JQLSTGLMPHKUEX-UHFFFAOYSA-N 451.935 5.592 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CSc3nnc(-c4ccco4)n3C3CCCCC3)c2)cs1 9222766 JBMAXVZUGQLWGR-UHFFFAOYSA-N 479.631 6.206 0 40 JKAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)cc2)cc1 9237050 RBGRUSJANUZOJW-GOTSBHOMSA-N 471.586 5.050 0 40 JKAB CCOC(=O)COc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1-c1ccccc1 9323647 DZFYCXSOLGUXQS-UHFFFAOYSA-N 470.477 5.824 0 40 JKAB biogenic COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)CCc4ccccc4)nn32)cc1 9346255 CGEULKKSVQPGTL-BJKOFHAPSA-N 487.991 5.658 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 9365943 GDTJUERHTLZEND-RMKNXTFCSA-N 498.939 5.593 0 40 JKAB Cc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c(C)cc(Br)cc23)cc1Cl 9371756 WAEHLOXDSNRZHW-UHFFFAOYSA-N 465.778 7.187 0 40 JKAB COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)c(OC)c1 9489967 YWJAEXQNXHCGGB-UYAOXDASSA-N 460.456 5.121 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2cccc(Cl)c2)nn1 9578252 FNGHEPXGAGAWSO-UHFFFAOYSA-N 470.982 6.099 0 40 JKAB Cc1nc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n(C2CCCC2)c1C 9714858 XAKJAWKJXFLLID-NRFANRHFSA-N 455.624 5.232 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)Nc2cccc(Cl)c2)c(C)c1 9746005 XHPLQXJFVVRBSW-NRFANRHFSA-N 464.031 5.020 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCCOC(C)C)cc1F 9751961 VDKWOJZSMUNIQK-UHFFFAOYSA-N 483.565 5.136 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(-c3nc4ccc(NC(=O)c5ccc(C)cc5)cc4o3)c2)cc1 9948886 LLNVKMWSHHEFLN-UHFFFAOYSA-N 461.521 6.616 0 40 JKAB Brc1cc2c(c(CSc3nnc4[nH]c5ccccc5n34)c1)O[C@H](c1ccccc1)OC2 9963738 YLJWQHLUCLUODZ-OAQYLSRUSA-N 493.386 5.873 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3nc(-c4ccccc4)ccc3c2N)sc(C)c1C 9970837 GTDNYOAURACVRO-UHFFFAOYSA-N 451.573 5.653 0 40 JKAB CSCc1nc2ccccc2n1CC(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 10425391 MNQCFKVWDIOSRF-OAQYLSRUSA-N 454.599 5.329 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)c4sc5ccccc5c4Cl)n3)oc12 10749733 GFPZSJPATPLODT-UHFFFAOYSA-N 454.960 7.075 0 40 JKAB Cc1cc(C)c2sc(N(C[C@H]3CCCO3)C(=O)c3ccc(Br)s3)nc2c1 11140898 ZDWFTCQDFVZAIN-CYBMUJFWSA-N 451.411 5.563 0 40 JKAB Fc1cc2c(c(CSc3nnc(-c4c[nH]c5ccccc45)o3)c1)O[C@H](c1ccccc1)OC2 11347781 MHDMPIHCYXHYFU-XMMPIXPASA-N 459.502 6.257 0 40 JKAB O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCC(CCc3ccccc3)CC2)CC1 11452947 QUNFPHLXIZAKFU-UHFFFAOYSA-N 483.450 5.173 0 40 JKAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(-c3nnc(-c4ccccc4C)o3)cc2)c(OC)c1 11584699 XGXHXQBBOHKWEC-DEOSSOPVSA-N 469.541 5.707 0 40 JKAB Cc1cc(OC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2c3c(c(=O)oc2c1)CCCC3 11867504 QIWPHXFAHGTRIV-UHFFFAOYSA-N 469.578 5.217 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc3c(c2)C[C@@H](C)O3)on1 11914766 YLXIODPBHVUIRV-MRXNPFEDSA-N 488.565 6.131 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)c3cc(-c4ccc(OC)cc4)on3)oc3ccccc23)cc1 11915055 GACWTUCGSLKMLH-UHFFFAOYSA-N 483.480 5.610 0 40 JKAB Cc1ccc(C(=O)CCC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3Cl)c2)cc1 12563917 HNTYMXSTAPIJHW-UHFFFAOYSA-N 470.978 5.359 0 40 JKAB Cc1ccc(C2=Nn3c(nnc3-c3ccc(C(C)(C)C)cc3)S[C@H]2c2ccc(C)cc2)cc1 12566601 MXFTYNFXLUTRBX-VWLOTQADSA-N 452.627 6.959 0 40 JKAB Cc1cccc(-n2c(SCC(=O)C34CC5CC(CC(C5)C3)C4)nc3sc4c(c3c2=O)CCC4)c1 12619387 WJACRJJIGWYXEV-UHFFFAOYSA-N 490.694 6.122 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N[C@@H]1CCCc2ccccc21 12785563 OHPMMJOHZIJVMS-FZKQIMNGSA-N 458.381 5.174 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)cc3N2)cc1OC 12848733 FAYZKCIKXGVDLB-DNVCBOLYSA-N 482.409 5.091 0 40 JKAB C[C@H](c1nc2scc(-c3cccs3)c2c(=O)[nH]1)N1CCC(C(=O)Nc2ccccc2)CC1 12930634 PDUIJHSTNGZZNB-OAHLLOKOSA-N 464.616 5.125 0 40 JKAB CCc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@H]2CCCc3ccccc32)c1 13041324 XXYNZBXGJZRELT-QHCPKHFHSA-N 469.006 5.511 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](CC)c3nnnn3C3CCCCC3)cc2c1 13063664 ACSHGXNXWCWNLU-RUZDIDTESA-N 462.642 5.478 0 40 JKAB Cc1ccc(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(C)(C)C)cc4)cc32)s1 13150297 QRBVSUCFWKEBDE-BKUYFWCQSA-N 452.601 5.648 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3oc4ccc(Cl)cc4c3C)cc2)cc1 13165145 JNUOIPRIMWHWKL-UHFFFAOYSA-N 485.945 5.448 0 40 JKAB CC[C@](C)(Nc1ccccc1)c1nnnn1[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C 13218296 VDSFWQWQNAURBC-VDMOOAJFSA-N 458.437 7.018 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(F)c2)c(OC)c1 13497857 BKYZFZVJFPSZHJ-AREMUKBSSA-N 496.604 5.280 0 40 JKAB CCCCCn1c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs/c1=N\c1ccccc1 13807119 NUSHUBSLZPNBDO-QPLCGJKRSA-N 469.676 5.814 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSCc2cccc(Cl)c2)ccc1C 14155460 BJMJCFXKVDHOEC-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 14269331 YAPJJSNWPFBSTK-UHFFFAOYSA-N 463.946 5.394 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1cccc2c(Cl)cccc12 14274617 TWLOYFWFKKLISJ-UHFFFAOYSA-N 492.387 7.082 0 40 JKAB COC(=O)c1sc2nc(C)nc(S[C@H](C(=O)c3ccc(C)cc3)c3ccc(C)cc3)c2c1C 14358697 DVNGPEYWMHKTRO-QHCPKHFHSA-N 476.623 6.428 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 14397125 HMRGCAQNQIJGFR-UHFFFAOYSA-N 495.000 6.092 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1C(=O)N1CCC(C)CC1 14400826 HNLPLNKMVUUOTD-UHFFFAOYSA-N 480.586 5.160 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccc(C)cc4)c(OC)c2)N3)C1 15947414 QCSICCCUJQHYMJ-QHCPKHFHSA-N 477.586 5.091 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2OCc2ccccc2Cl)N1c1ccc(F)cc1 16138881 GJGCZXDKIQMRBB-LJAQVGFWSA-N 499.973 6.986 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1ccccc1Br 16284495 YOLOSMMFJXYKCL-UHFFFAOYSA-N 457.331 5.897 0 40 JKAB O=C(OCc1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)nc2ccc(Br)cc12 16492653 HDBRBZSWEYRZQF-UHFFFAOYSA-N 487.180 7.328 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)c3)nc2c1 16611122 RGGLQKBFJUMFCO-GOSISDBHSA-N 471.626 7.259 0 40 JKAB Brc1ccc(-c2nnc3sc(CN4CCC(Cc5ccccc5)CC4)cn23)cc1 17178711 XCKIDSUWDWRPME-UHFFFAOYSA-N 467.436 5.675 0 40 JKAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c(Cl)c2)cc1 17247013 NAJIDCPNRQJBGV-UHFFFAOYSA-N 475.357 5.490 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2cc3c(C)nn(Cc4ccc(Cl)cc4)c3s2)CC1 17332917 QDXONAGGDQXXEZ-UHFFFAOYSA-N 481.021 5.079 0 40 JKAB O=C(NC[C@H]1CCC[C@@H](CNC(=O)Nc2ccc3c(c2)CCC3)C1)Nc1ccc2c(c1)CCC2 18159084 YAMZMWOVZCNNPV-BGYRXZFFSA-N 460.622 5.414 0 40 JKAB O=C1C2[C@@H](c3ccccc3)N3CN([C@H]2c2ccccc2)[C@@H](c2ccccc2)C1[C@@H]3c1ccccc1 19320019 RCVDZIWSDINDPY-RWMYVIFDSA-N 456.589 6.355 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)nnc1-c1ccccc1Cl 19928306 DGTGNOVWHDIVHE-UHFFFAOYSA-N 466.781 6.268 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(F)cc3)ccc2Cl)c1C 19933099 PSWRDODJAQOULL-INIZCTEOSA-N 460.958 5.388 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccccc1 20494774 QAARFRNHFMRVIU-LJAQVGFWSA-N 498.648 6.240 0 40 JKAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc21 20767175 KOIHQUNTMQGUOH-UHFFFAOYSA-N 461.370 5.387 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)ccc3o2)c1 21579491 CCCYNMHREMRPNB-ZDUSSCGKSA-N 457.313 6.216 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccc(F)cc5)CC4)ncnc32)c1 21796716 XICFLDSSAGBREP-UHFFFAOYSA-N 491.570 5.497 0 40 JKAB CC(C)Cn1cnc2nc(CSc3ccccc3NC(=O)Nc3ccc(Cl)cc3)cc(=O)n21 21800976 KBELGERTUHOOFG-UHFFFAOYSA-N 482.997 5.137 0 40 JKAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1coc(-c2cccs2)n1)c1ccccc1Cl 22193302 NWJCXEPFQYWEIW-UHFFFAOYSA-N 488.974 5.239 0 40 JKAB CC1CCN([C@H](c2cccc(Br)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852024 JMKASTMVYUQVHN-QGZVFWFLSA-N 473.396 5.340 0 40 JKAB CCOc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)c3c(-c4ccccc4Cl)noc3C)sc2c1 22889780 HXLALEWNAKOHIG-KRWDZBQOSA-N 498.004 6.138 0 40 JKAB Cc1sc(NC(=O)C2CCN(c3ccc(Cl)nn3)CC2)nc1-c1ccc(Br)cc1 24749976 JYRKGPWNSCQCDL-UHFFFAOYSA-N 492.830 5.180 0 40 JKAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)c12 24761313 WLLOYBHVBVKOFK-OAQYLSRUSA-N 459.477 5.086 0 40 JKAB COc1ccc(NC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c(OC)c1 25392835 AYVPLULUJAHKKX-UHFFFAOYSA-N 453.542 5.063 0 40 JKAB c1ccc(-c2csc3nc(CN4CCOCC4)nc(N[C@@H]4CCCc5ccccc54)c23)cc1 25396133 JEDUCYOAUGVBPX-HSZRJFAPSA-N 456.615 5.680 0 40 JKAB Cc1cccc(NC(=O)c2c(-c3ccc(C)c(C)c3)c3c4n(c(-c5ccccc5)cn24)CCCC3)c1 27299809 ZKGUNLXTWIRDLM-UHFFFAOYSA-N 473.620 7.589 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4cc(C)ccc4nc3Sc3ccc(Cl)cc3)C(=O)O2)cc1 27572938 JVJHFVQRJLOWPI-BUVRLJJBSA-N 486.980 6.701 0 40 JKAB COc1ccc(-c2nc(C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4s3)cs2)cc1 28243957 OIDRDSDHUNNDFQ-KRWDZBQOSA-N 451.573 5.254 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H]3CCN(S(C)(=O)=O)c4cc(Cl)ccc4O3)ccc21 30945369 GDLMYSSQTQJQPW-DEOSSOPVSA-N 498.004 5.024 0 40 JKAB O=C(COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)NCc1ccccn1 32616785 PJMQBROOGMWPSC-UHFFFAOYSA-N 479.967 6.312 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)N(Cc3ccc(F)cc3)C3CCCCC3)o2)cc1 32745364 LTHXRVGPOKIYHC-UHFFFAOYSA-N 469.582 5.262 0 40 JKAB Cc1cc([C@H]2CCCN2Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)on1 32932612 PMGLRBRZJASCFR-HXUWFJFHSA-N 451.983 5.815 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)c3)nc2c1 33795055 QIDBPFYQZSMRPT-UHFFFAOYSA-N 470.956 7.840 0 40 JKAB CN(Cc1ccccc1)C[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)N(C)Cc1ccccc1 35670661 WVYAGKBBBYIYFA-NDEPHWFRSA-N 472.654 5.246 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)O)sc3c2CCCCC3)c1 35897626 QAXFTQRBJCFMKX-XTCWOQMQSA-N 464.587 5.039 0 40 JKAB COc1ccc(C2=NN3[C@H](c4ccc(C(C)C)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 36352138 OVOFCZUHQUTPIZ-RSXGOPAZSA-N 477.402 6.823 0 40 JKAB O=c1c2cnc3c(-c4ccc(Cl)cc4)cnn3c2ccn1CCc1c[nH]c2ccc(Cl)cc12 40397331 JHHCTHLSYJRWDS-UHFFFAOYSA-N 474.351 5.742 0 40 JKAB CCOc1ccc(-c2c(C(=O)NCCCc3ccco3)sc3c2cnc2c(F)cc(F)cc23)cc1 45943888 RXQKSCLNZCKNMA-UHFFFAOYSA-N 492.547 6.749 0 40 JKAB CC(C)c1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)cn2)cc1 49422074 NUPOGGLBSIODNS-UHFFFAOYSA-N 472.976 6.213 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)c3)nn12 57316919 NAAQTVWEDQVFHP-UHFFFAOYSA-N 484.368 6.234 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)c(Cl)c1 57425428 BMDMCOCAKQNVCS-UHFFFAOYSA-N 455.992 5.199 0 40 JKAB Cc1cccc(N(C)C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)c1 57488116 AUAMWWSTEXXQKQ-UHFFFAOYSA-N 455.992 5.164 0 40 JKAB Cc1csc(SCc2ccc(C(=O)Nc3ccc(C(=O)NCC(C)C)cc3C)cc2)n1 58131319 BTBMRCVVCULCGJ-UHFFFAOYSA-N 453.633 5.690 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=O)c3ccc(-c4ccccc4)cc3)cccc2c1Cl 59294379 BTGYUTMOBVMUJU-UHFFFAOYSA-N 463.002 7.002 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 59477580 UVELKEOKJNKQRE-ACCUITESSA-N 475.331 7.714 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3ccsc3c2=O)c1C 67217199 AFFWQPQRLAQPQS-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB O=c1c2sccc2nc(SCc2cccc(Br)c2)n1Cc1ccc2c(c1)OCO2 71327610 RUKNELJBIQGSFK-UHFFFAOYSA-N 487.400 5.290 0 40 JKAB COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CC4(CC(=O)O)CCCC4)C=C3C)nc2c1 72321017 MTOMSZJVJGJEDF-FUDKSRODSA-N 495.664 5.510 0 40 JKAB biogenic,in-vitro O=C(COc1ccc(Cl)cc1Cl)N1CCC[C@H](c2nnc(-c3ccccc3F)s2)C1 77177457 MXWAFVQWDWORRF-ZDUSSCGKSA-N 466.365 5.436 0 40 JKAB CCc1nn2c(c1-c1ccccc1)N[C@H](c1ccc(C)cc1)C[C@H]2C(=O)NCc1ccccc1 96194542 BGQDIVHRVFOOPT-UIOOFZCWSA-N 450.586 5.835 0 40 JKAB CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)c1 100187147 LRTZCLWIYGGFAP-ZBVBGGFBSA-N 475.544 5.287 0 40 JKAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)cc1 100503901 JWKITCPXNBBFCQ-ZBVBGGFBSA-N 461.517 5.035 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 100743530 XFGCWXJSPYRAAG-GOKYPJDRSA-N 484.765 7.808 0 40 JKAB O=c1[nH]c2c(s1)[C@@H](c1ccc(-c3cc(Cl)ccc3Cl)o1)[C@@H]1[C@@H](S2)[C@@H]2CC[C@@H]1C2 100879265 BTCQDSXCVJQHHZ-WORKQXNMSA-N 450.412 6.656 0 40 JKAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3Cl)[C@H]2C1=O 101076628 CRYCDDDPTISSKT-FSSWDIPSSA-N 453.325 5.353 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(C34C[C@H]5C[C@@H](CC(c6ccccc6)(C5)C3)C4)cc2)cc1 102954883 USSUCBXCOPUTLX-TWXSOMJKSA-N 463.621 7.137 0 40 JKAB C[C@H](NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)[C@H]1C[C@@H]2CC[C@@H]1C2 103124724 XGUCSWIMCGMIPP-TVKQPGBESA-N 485.719 5.485 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)NCC(F)(F)F)n2C2CCCCC2)cc1 108977582 AZJBEGFZXHWLMH-UHFFFAOYSA-N 454.562 5.518 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 166356910 GEERLNVOWQZZSC-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCSc3ccc(Cl)cc3)c2)cc1 216296805 PVMCZTYBVCODOQ-UHFFFAOYSA-N 495.453 5.625 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 222545999 QKRAZKKQZMPLMG-SQJMNOBHSA-N 498.664 5.147 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1C1CCCCC1 223116202 LBADBAVHIWYLTI-GOTSBHOMSA-N 472.441 6.954 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 223332648 MOJBMYCWRCYSEM-KRWDZBQOSA-N 467.462 5.809 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 223349557 UAMUXOWIQNRZJQ-MHZLTWQESA-N 491.075 6.584 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1Cc1cccnc1 223452007 QILLRVORDSEIOW-PKTZIBPZSA-N 468.611 5.050 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 223570620 ZRZCVMSRFAUMJO-QHCPKHFHSA-N 493.475 6.183 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl 223649775 NOGSHOBSCBECEW-RXFWQSSRSA-N 497.466 6.091 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1 223704195 JDKKVQHRXQDEHM-WXVAWEFUSA-N 476.592 5.068 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1Br 223758044 KDJLCOKXYIPNPF-INIZCTEOSA-N 495.845 5.158 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1 223873257 UGBPAYNFIQNUME-RPBOFIJWSA-N 457.555 5.623 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1C 224275516 GUFQKZSCCAHODE-SXOMAYOGSA-N 467.642 5.732 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccc2ccccc2c1 224319070 RHLPPYBENAQPBP-UHFFFAOYSA-N 485.889 7.352 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 224332856 DIWHJGCKBRVJCU-HHHXNRCGSA-N 492.660 5.783 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1-c1nccs1 224861938 GKRVIUKRPRHWJK-RTWAWAEBSA-N 482.034 5.482 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 224930487 QINNEVIOFSXJPK-OAHLLOKOSA-N 499.841 6.195 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224940054 SGXXILGYVPSTDZ-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224976799 ZPSXLJBOZUGNID-CYBMUJFWSA-N 476.231 5.786 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 225247593 OWQHNFCBRAQJJW-IAGOWNOFSA-N 451.394 5.013 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 225280235 LNNDQFUWYYYKGS-QZTJIDSGSA-N 493.475 6.002 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 225283093 HCGGRESYSOLXAK-HUUCEWRRSA-N 471.812 5.358 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 225305976 AXMCQOUYNPIYAP-OAQYLSRUSA-N 451.394 5.014 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1 225474003 RYSWRUWFJGAQMY-UHFFFAOYSA-N 496.938 5.255 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1Cl)/C(=C/c1cccs1)NC(=O)c1ccccc1 225548623 WNZXIBTVNFJNAE-STZFKDTASA-N 491.465 5.875 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 225588671 DSNBBNVDKRMIQM-JPYJTQIMSA-N 477.070 5.304 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225595448 YPUISYJTTGMENP-XMMPIXPASA-N 469.412 5.230 0 40 JKAB S=C(NCCCc1ccccc1)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1 225966063 JENKAHLVIOAPFH-UHFFFAOYSA-N 486.689 5.296 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C(=C[C@H](C)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 253504957 NOPISXRMEVEHTH-AANDFUMJSA-N 454.739 8.228 0 40 JKAB biogenic,in-vitro CC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(C(C)(C)C)ccc2OCC(=O)O)C1 257204570 AVGACZVMAKAGPB-ZEVJAHDQSA-N 473.997 5.589 0 40 JKAB O=C(c1ccc(Cc2ccccc2F)nc1)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257272956 NEPNRWPTKKINNY-HSZRJFAPSA-N 455.533 5.410 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O 257808145 ZZTYPLSBNNGEIS-GXBAXTENSA-N 472.710 6.204 0 40 JKAB endogenous,in-man COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1c2ccccc2C[C@H]1C)c1ccc(C)c(Cl)c1 260731210 DLWLAHBWKCQZPW-LJQANCHMSA-N 499.032 5.139 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)CCc3ccccc3)cc2)S(C)(=O)=O)c1 260762040 FZQBHTDLXAXAOQ-JOCHJYFZSA-N 464.631 5.021 0 40 JKAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 408573954 GCJPZXABGKKHBW-MHZLTWQESA-N 487.625 5.241 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 408618592 KILNIYOYMQHINR-UHFFFAOYSA-N 494.613 5.622 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C1CCCCC1 408621424 MYOWBALGFCJMGH-UHFFFAOYSA-N 485.433 5.273 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408657046 MUDQJLSYDOYGDZ-TUUBTQOTSA-N 454.740 5.438 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)c(OC)c1 408665536 FRSYIOADKJIJHB-UHFFFAOYSA-N 470.525 5.331 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(C)c3)n2)c(C)c1 408696224 XYBLZMJHARVBPB-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2cccc3ccccc23)nc1-c1ccc(F)cc1 408697809 JTNUDGNGEMJLLY-UHFFFAOYSA-N 456.908 6.441 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(C)c3)n2)c1 408698166 LQGWRYBDODPWFE-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB O=C(NCCc1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704320 LUPVFVMFTLFHOJ-VWLOTQADSA-N 450.991 5.087 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(Cl)cc3)sc2c1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 408750041 KALZCXUQUWSYGF-WZBLMQSHSA-N 471.003 5.703 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1cccc(F)c1 408820471 WJEJMNYZYZONMF-YVLHZVERSA-N 466.328 5.232 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1 408908193 VAHXVOJUEUJJNU-QLKAYGNNSA-N 477.369 5.455 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408972729 VURHJHNJCNIMSV-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 409009824 ILUKAIAUNHLSAW-MDBUFAAASA-N 492.956 5.340 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OC)c2)C1=O 409009938 IUMIGRVURULAHM-SLDJAQPHSA-N 489.977 5.224 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409013138 SYXDGEQLAYNEHQ-NPNVKNKFSA-N 466.386 6.416 0 40 JKAB CSc1cccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)c1 409024235 CCVFECQKXGLMPF-UHFFFAOYSA-N 475.035 5.513 0 40 JKAB CSc1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 409027906 IKMZRSOLLUKFLH-UHFFFAOYSA-N 454.617 5.168 0 40 JKAB Cc1cccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2)c1 409120147 VKSYHZGYTDRYGA-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2CNc2ccc(C)cc2C)cc1 409120176 YKZLJOLIZXFMKH-UHFFFAOYSA-N 460.393 5.754 0 40 JKAB C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c2ccccc21 409128001 DGGDEPWQUAVSHL-PGECNJAHSA-N 494.016 5.937 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(OC)c3)n(-c3ccccc3)c(=O)c2c1C 409136484 UTTWVGWVNCZGLX-UHFFFAOYSA-N 479.627 5.448 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409167800 NJEDDQSQSZFWFD-UHFFFAOYSA-N 481.376 5.583 0 40 JKAB Cc1cccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)c1 409169790 RMJLBDCREAKKJQ-IBGZPJMESA-N 492.432 5.278 0 40 JKAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 409176938 BOVPOIYFXHQZRN-UHFFFAOYSA-N 494.560 5.936 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1CCc1ccccc1 409203426 WFHFIUWYALPVSX-XYGWBWBKSA-N 472.997 6.622 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C1=O)Nc1ccccc1Cl 409236129 RFTBGSNCHGZVSE-LPYMAVHISA-N 496.947 5.733 0 40 JKAB Oc1nc(-c2cccc(OCc3ccc(Cl)cc3Cl)c2)nc2sc3c(c12)CCCC3 409255656 IDPSBZZWFILTKZ-UHFFFAOYSA-N 457.382 6.829 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccc(Cl)cc2C)cc1 409267246 UFXFPAGURVPPGP-UHFFFAOYSA-N 464.921 5.069 0 40 JKAB COc1cc(C(c2c(-c3ccc(C)cc3)n[nH]c2O)c2c(-c3ccc(C)cc3)n[nH]c2O)ccc1O 409370877 CTEDGUULDBQDKR-UHFFFAOYSA-N 482.540 5.389 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3)ccc2C)c(C)c1 409410528 XXAAVPBNABLPEA-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB Cc1ccc(C[C@@H]2CCCN(C(=O)CCSCc3nc(O)c4c5c(sc4n3)CCC5)C2)cc1 580668702 QMWMXTCIYHJEQC-IBGZPJMESA-N 481.687 5.299 0 40 JKAB CCOc1ccccc1CC[C@@H]1O[C@@H]2c3cc(Br)ccc3OC(C)(C)[C@H]2C[C@H]1C(=O)O 585265032 RVMKMCJNVPPFFQ-WKHFQEMYSA-N 489.406 5.799 0 40 JKAB CCCCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(F)cc3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 585265056 SSQDUAJBOYAEBC-AWAHEQQVSA-N 458.526 5.402 0 40 JKAB Cc1cc(OCC2(O)CCN(C[C@]3(O)CC[C@@H](c4ccccc4)CC3)CC2)cc(C)c1Cl 585285034 BQZRASLUVZPPPS-VJXHGUGDSA-N 458.042 5.251 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3ccc(F)cc3)CC2)C(=O)N1 643579769 JRMAAJZYMTYPPV-SANMLTNESA-N 494.651 5.775 0 40 JKAB O=C(O)c1ccc([C@@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1-c1cccc(Cl)c1 2037873349 CFBKDYIXIWPCAV-NRFANRHFSA-N 455.341 5.660 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)COc2ccc(Cl)cc2)Cc2ccccc21 2037884751 KIUAIUFGHZYCAB-UHFFFAOYSA-N 485.068 6.481 0 40 JKAB CC[C@H]1CCc2nc3sc(C(=O)Nc4nc5cc(Br)ccc5s4)c(N)c3cc2C1 662004 LTKSETMJZHYITQ-JTQLQIEISA-N 487.448 6.018 0 40 JKAB O=C(COc1ccc(Br)cc1Cl)NC(=S)Nc1ccc(Cl)c(Cl)c1 676715 ZXIHZGMAKNERBZ-UHFFFAOYSA-N 468.587 5.301 0 40 JKAB Cc1ccc(-c2csc3nc(SCC(=O)Nc4ccccc4)n(-c4ccccc4)c(=O)c23)o1 719626 CCFSEXIWFCDNHL-UHFFFAOYSA-N 473.579 5.746 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1cccc(C(F)(F)F)c1 851196 GTTMPWIPLNQIOX-UHFFFAOYSA-N 458.259 5.249 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 879808 XPLMJZVNCIOMFA-SFHVURJKSA-N 475.589 5.314 0 40 JKAB COc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 920196 FCHVSCBYSSDXNN-UHFFFAOYSA-N 494.016 5.598 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1 922448 AINQXZRGIWTESN-RUZDIDTESA-N 482.671 5.580 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1 924068 BZNTUBKLIQXLEE-UHFFFAOYSA-N 473.019 5.251 0 40 JKAB COc1cc(NC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)cc(OC)c1OC 999524 HIGSROFOQFRKQW-YLJYHZDGSA-N 490.482 5.130 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1ccc(OC)c(OC)c1)c(C)n2C(=O)c1ccc(Cl)cc1 1076471 BYGIANLDJCXHEL-UHFFFAOYSA-N 492.959 5.499 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccccc1F 1330031 ZSECQZMWHORIFE-HHHXNRCGSA-N 489.616 6.134 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2cccs2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 1353993 MMGUKWQHGBUPTD-VWLOTQADSA-N 476.623 5.452 0 40 JKAB CC(C)c1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccccc4C(F)(F)F)C3)n2)cc1 1360007 WTHAPJIGJMYORE-GOSISDBHSA-N 479.524 5.447 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cccc(C(F)(F)F)c4)n12)CCCC3 1372251 FHDCNUZEGHNGPW-UHFFFAOYSA-N 477.537 5.276 0 40 JKAB COc1ccc(Cn2cnc3c(NS(=O)(=O)c4ccc(Cl)cc4)c(C)c(C)cc32)cc1 1391891 WJRRKSWERZBERZ-UHFFFAOYSA-N 455.967 5.164 0 40 JKAB O=C(Nc1cc2c(cc1C(=O)c1ccccc1Cl)OCCO2)c1ccccc1Br 1443177 FJFUYVDMNGQEEI-UHFFFAOYSA-N 472.722 5.357 0 40 JKAB CCN(CC)CCC[C@H](C)Nc1cc(C)nc(Nc2nc3cc(Cl)c(Cl)cc3[nH]2)n1 1555745 DMSSJMWSFBQXLA-ZDUSSCGKSA-N 450.418 5.634 0 40 JKAB O=c1c2ccccc2nc(-c2ccccc2Br)n1-c1ccc(Br)cc1 1812217 VZQYVPPFBBBMEW-UHFFFAOYSA-N 456.137 5.578 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3Cl)S(=O)(=O)c3ccc(C)cc3)cc12 2061255 CWEDGVZLDOVSNP-UHFFFAOYSA-N 481.957 5.941 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)c2sc3cccc(Cl)c3c2Cl)sc2c1CCCCC2 2105759 JZFAEMDTPOKIOK-UHFFFAOYSA-N 482.454 7.356 0 40 JKAB CCOC(=O)c1cc(C)sc1NC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12 2105818 FWTREJAGYGXTGT-UHFFFAOYSA-N 464.974 6.663 0 40 JKAB Cc1cc(OC(=O)CCCCCNC(=O)OCc2ccccc2)c2c(C)c(C)c(=O)oc2c1 2149877 UKQXPGWLOJLFMN-UHFFFAOYSA-N 451.519 5.110 0 40 JKAB biogenic COc1cc(/C=C/C(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc(OC)c1OC 2227279 JXWKAEUMXULYPL-DHZHZOJOSA-N 487.499 6.574 0 40 JKAB Cc1ccc(CSc2nnc3n(-c4ccccc4)c(=O)c4c5c(sc4n23)CCCC5)c(C)c1 2259059 RZWCOGUDHKSXAC-UHFFFAOYSA-N 472.639 5.883 0 40 JKAB COc1cc(/C=C/[C@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccc(Cl)cc1 2328393 QYRMJUXMNLSQRN-GYFQSMRFSA-N 489.015 5.873 0 40 JKAB COc1ccc([C@@H]2CC(=O)c3sc4nc(-c5ccc(Br)cc5)cn4c3C2)cc1 2347147 BUUREJCVLFFWMU-HNNXBMFYSA-N 453.361 5.747 0 40 JKAB CCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(OC)c(OC)c1 2393869 OJQHWCLDVMBFBF-NYFMKLKXSA-N 468.534 5.911 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccc(C)cc2Cl)cc1 2409791 CIPSZLRWGQBXFW-UHFFFAOYSA-N 477.004 6.673 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccccc2F)cc1 2426619 OFZCRRYDBLQPSN-QHCPKHFHSA-N 463.892 5.382 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)c3c2[C@@H](c2ccc(Br)cc2)SCC(O)=N3)cc1 2589512 HVSXNRSERLKHTK-XMMPIXPASA-N 490.426 7.034 0 40 JKAB Cc1cc(C)c(S(=O)(=O)c2c(Nc3ccccc3F)sc(C(=O)c3ccccc3)c2N)c(C)c1 2715981 QBBIKGOIKSDTLA-UHFFFAOYSA-N 494.613 6.202 0 40 JKAB COc1ccc(-c2nn(-c3ccc(C)c(Cl)c3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 2733270 HJYYSZWBWKJKGL-UHFFFAOYSA-N 478.976 6.511 0 40 JKAB COc1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c3cc(Br)ccc3n2)cc1 2774124 ZOLWADNYVQCXPO-HOTGVXAUSA-N 453.380 5.791 0 40 JKAB Cc1nn(C)cc1/C=C1/N=C(SCC(=O)Nc2ccc3ccccc3c2)N(C2CCCCC2)C1=O 2785093 SOMJBZMTFVQPPB-BUVRLJJBSA-N 487.629 5.125 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(C(F)(F)F)c4)c3N2)cc1 3012665 UFVICOQGZRVASX-ROUUACIJSA-N 468.401 6.123 0 40 JKAB CCOc1ccc2nc(Sc3ncnc4scc(-c5ccc(-c6ccccc6)cc5)c34)sc2c1 3215159 VFIJWMFSYMLBHP-UHFFFAOYSA-N 497.670 8.185 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1 3299177 XSARCOGFTBYYMH-UHFFFAOYSA-N 462.038 6.109 0 40 JKAB CCOc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1OCC 3325962 YXRRFPCDZURQBV-UHFFFAOYSA-N 469.921 5.725 0 40 JKAB COc1ccc([C@H](CNC(=O)Cc2ccc(Cl)c(Cl)c2)c2c[nH]c3ccccc23)cc1 3350007 BQSDOBOLHYCFTR-FQEVSTJZSA-N 453.369 5.974 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(Oc2ccccc2)cc1 3410679 PWASPPBLDVSOFM-QFIPXVFZSA-N 499.430 5.732 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2Cl)c1C 3421076 RMGOUTWGNGXXLA-UHFFFAOYSA-N 475.976 5.649 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 4122170 CBUOIOWYCVBIOZ-IZZDOVSWSA-N 473.445 5.361 0 40 JKAB Cc1cccc(C2(c3cccc(C)c3)C[C@H]2C(=O)Nc2ccc(I)cc2)c1 8406432 ODDCOVWJMMDYBV-QFIPXVFZSA-N 467.350 5.853 0 40 JKAB Cc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4Cl)c3c2N)cc1 8427179 UUXGSDRMVCAJMA-UHFFFAOYSA-N 454.982 7.405 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(C)cc2)C(=O)c2ccco2)c1OC 8676934 BETYUJDDFPJBAO-RUZDIDTESA-N 476.573 5.048 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3cccc(C)c3)CC2=O)cc1 8752377 DFWYUHGGJTXVQI-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB Cc1ccc(C)c(Cn2c(=O)n(-c3ccc(F)c(Cl)c3)c(=O)c3sc4ccccc4c32)c1 8756829 CVBYCDWCAMYUPG-UHFFFAOYSA-N 464.949 5.825 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nnc(-c4ccccc4F)n3Cc3ccccc3)[nH]c(=O)c2c1C 8824200 GQSVNZMWGFHSGT-INIZCTEOSA-N 491.617 5.901 0 40 JKAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 8868803 SVCWUZLIKZOOIN-DZKAFXNHSA-N 458.528 5.490 0 40 JKAB O=C(CSc1nnc(CCc2ccccc2)n1-c1ccccc1)c1ccc(Br)cc1 8885077 RYAMZHZJHNWHFU-UHFFFAOYSA-N 478.415 5.790 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3n2)cc1Cl 8900231 XXXUKGACEPRWFD-UHFFFAOYSA-N 474.992 6.448 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 8902052 HQFCQKFMZAVZII-UHFFFAOYSA-N 484.021 5.160 0 40 JKAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](CCC)NC(=O)OCc3ccccc3)c12 9034094 HINWQVHRTNAZDD-OAQYLSRUSA-N 465.546 5.445 0 40 JKAB biogenic Brc1ccccc1-c1n[nH]c(SCc2nnc(-c3ccccc3Br)o2)n1 9049724 NKSHBRMETOVYTQ-UHFFFAOYSA-N 493.184 5.339 0 40 JKAB Cc1nc2nc(SCC(=O)Nc3ccccc3-c3ccccc3)[nH]c2cc1Br 9089388 OJFCLDMSSPVCGQ-UHFFFAOYSA-N 453.365 5.427 0 40 JKAB CN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2c(Cl)cccc2s1 9151921 ZHUROXQBYSNJIV-UHFFFAOYSA-N 458.834 5.372 0 40 JKAB CCc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(C)cc2)cc1 9237136 AIKFDAGQPYXOCL-DHIUTWEWSA-N 455.587 5.214 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccs5)nc4c32)cc1OC 9303477 JVXUKBVFHVHCQQ-QHCPKHFHSA-N 492.560 6.309 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)cc1C 9307776 ONSBQFFWSJDRTI-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB O=C(CN1C(=O)C[C@@H](c2ccccc2)Sc2ccccc21)Nc1ccc(Cl)c(Cl)c1 9345520 LRYVXWBODPZAPN-NRFANRHFSA-N 457.382 6.202 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2c1cc(OC(=O)c1ccccc1OC)c1ccccc12 9354588 YFSFRPOOUHMTMM-UHFFFAOYSA-N 466.489 6.658 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1 9368832 UMJOKAAABLBLAZ-UHFFFAOYSA-N 485.631 5.026 0 40 JKAB Nc1c(C(=O)Nc2cccc(Br)c2)sc2nc3c(c(-c4cccs4)c12)CCCC3 9369276 ZQONFUUWEOSFDL-UHFFFAOYSA-N 484.444 6.501 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)CC1CCCCC1)CC2 9391357 YZLVZXOHXWDNCE-RUZDIDTESA-N 451.607 5.796 0 40 JKAB biogenic COc1ccc(-c2c(C)noc2-c2ccc(OCc3ccc(Br)cc3)cc2O)cc1OC 9410298 VMURUJNUOOEILY-UHFFFAOYSA-N 496.357 6.381 0 40 JKAB biogenic CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12 9593389 ZUKZPLSGLNHISY-UHFFFAOYSA-N 457.983 5.902 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3cc(C)n(C4CC4)c3C)nnc2[C@@H](C)N2CCCCC2)cc1 9645723 KDEFFOPHSBIOBJ-HXUWFJFHSA-N 493.677 5.551 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(N4CCCC4)cc3)n2Cc2ccco2)c1 9781851 NTQGFUSZTBCGJN-UHFFFAOYSA-N 473.602 5.226 0 40 JKAB O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1cccc(Br)c1 9892186 NKVJLWKSLPBVIT-UHFFFAOYSA-N 468.401 5.853 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)cc(Br)c1OC 10059406 WKAZQOPZGKIBMH-CWTRNNRKSA-N 479.440 6.108 0 40 JKAB C[C@H]1Cc2nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n(Cc3ccccc3)c(=O)c2S1 11726639 GLLJZMBRUWMVHW-ZDUSSCGKSA-N 492.453 5.366 0 40 JKAB CCOc1cc(C(=O)N2CCN=C2SCc2ccc(Cl)cc2)cc(OCC)c1OCC 11757703 MBBISPIWBLQUMV-UHFFFAOYSA-N 462.999 5.281 0 40 JKAB COc1ccc(N2C(=O)[C@@H](C)S[C@@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1 12416949 WJWVPECCUIXCDT-CPJLOUKISA-N 464.974 5.217 0 40 JKAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1OC 12442271 HJERHQRKTHDWGN-UHFFFAOYSA-N 488.491 5.593 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 12476202 RCAPMDAGRGWKSH-AREMUKBSSA-N 496.698 5.970 0 40 JKAB O=C(CCSc1nc(-c2cccs2)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1 12522793 VIQMAMPWWTXGSY-UHFFFAOYSA-N 478.618 5.328 0 40 JKAB Cc1ccc(-c2nc(S[C@@H](C)C(=O)N3c4ccccc4C[C@@H]3C)[nH]c2-c2ccc(C)cc2)cc1 12531399 AHJUIFQDXGIUOF-SFTDATJTSA-N 467.638 6.819 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c(C)n1CC(F)(F)F 12546334 QAYQPGQLNZHCCE-UHFFFAOYSA-N 469.463 5.354 0 40 JKAB COc1ccccc1N1CCN(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)CC1 12555723 WPGAPUWGVQXLBV-UHFFFAOYSA-N 468.022 5.261 0 40 JKAB CCC[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OCC)cc1)c1ccccc1 12641299 YBGQIAAPPYNUGO-XMMPIXPASA-N 487.629 5.478 0 40 JKAB CCCCCCn1nc(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)c2ccccc2c1=O 12659770 SGDZHHKNDMFUAL-UHFFFAOYSA-N 497.595 5.039 0 40 JKAB C[C@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12698198 VPOYWIIZUPRUKY-SFHVURJKSA-N 463.607 5.515 0 40 JKAB CCCCc1noc([C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)n1 13010596 JAJAIJJPXFXZTJ-CVEARBPZSA-N 452.584 5.184 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c(OC)c1 13026932 WFHKHWVOJFSOQA-VWLOTQADSA-N 462.546 5.052 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 13034035 IUSPECDWOYMGEB-RUZDIDTESA-N 462.642 5.478 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13064848 ZFJWQPXTSHODQF-RUZDIDTESA-N 462.642 5.533 0 40 JKAB Cc1ccc2cc(CN(Cc3cccnc3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1C 13499133 DYFBZFATAJWHQX-MHZLTWQESA-N 499.663 5.431 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)NCCC4=CCCCC4)cc3c2)S(C)(=O)=O)cc1 13584113 PYLMOWLFBWFSSB-UHFFFAOYSA-N 482.671 5.796 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1OC 13770427 JNDNTHLSCNZKQY-RXFWQSSRSA-N 478.932 5.718 0 40 JKAB CC(C)CCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(Br)cc2)n(C)c2ccccc12 13942427 QQGZDKRZXSWFOD-MHZLTWQESA-N 487.441 7.199 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)Nc1ccc(C(C)C)cc1 13945787 AYQWKGBVGQPQSG-NDEPHWFRSA-N 451.570 6.174 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)C(c1ccccc1)c1ccccc1 14272755 DYDSRBXKWMZOMF-UHFFFAOYSA-N 460.581 6.623 0 40 JKAB O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1cccc(OCc2ccccc2)c1 14277762 CNTUCQTVLLOGAA-UHFFFAOYSA-N 489.358 7.633 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1cccc2c(Cl)cccc12 14278287 DQRSDSAYUBYGFJ-UHFFFAOYSA-N 474.947 8.221 0 40 JKAB Cc1c(Br)ccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)c1C 15018980 RHWCQYVGPGWTEN-UHFFFAOYSA-N 471.380 5.338 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccccc1C 15783682 ZFKYNPYRGRZUSZ-BJKOFHAPSA-N 482.609 5.347 0 40 JKAB CCc1ccc2[nH]c(CSc3nnc(COc4ccc(C(C)C)cc4)n3CC)cc(=O)c2c1 15865359 PDABBLDXADVSLK-UHFFFAOYSA-N 462.619 5.697 0 40 JKAB COc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl 16195753 AIRBCEREEFFJHP-OAQYLSRUSA-N 476.798 5.513 0 40 JKAB COc1ccc(-c2nnc(SCc3ccc(OC(F)(F)C(F)F)cc3)n2-c2ccccc2)cc1 16217501 HQYOTRBWVBIZMC-UHFFFAOYSA-N 489.494 6.472 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1C 16282480 VZQUSSJQSPFRHP-SOFGYWHQSA-N 454.313 6.166 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4oc(-c5ccc(Cl)cc5)nc4c3)o2)cc1Cl 16346707 YOLHKAZCNVYNJW-JLHYYAGUSA-N 489.358 8.022 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3cccc(F)c3)nccn2n1 16842376 LGRHIONBRXGQHQ-UHFFFAOYSA-N 450.539 5.445 0 40 JKAB Cc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)n1 17013870 TXAHZHDXLMGGRJ-UHFFFAOYSA-N 473.602 5.473 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)cc1 17271683 MRBIIGTXMIAWDF-UHFFFAOYSA-N 496.452 5.122 0 40 JKAB CCCOc1c(Br)cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1OCC 19418438 AIFMDNJWWUHZRI-ZHZULCJRSA-N 486.406 6.279 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2cc(C)cc(C)c2)cc1 19947534 KEQOVMMBXIPJCY-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)Nc1cc(F)ccc1F 20023360 IBIPYNQLFYJNGK-UHFFFAOYSA-N 487.311 5.090 0 40 JKAB Clc1ccccc1CN(Cc1ccccc1)[C@@H](c1cccs1)c1nnnn1C1CCCC1 20098667 MFROXXGQCVJDFE-DEOSSOPVSA-N 464.038 6.295 0 40 JKAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 20108922 REIRXFFQOFRIFV-OAQYLSRUSA-N 493.412 5.899 0 40 JKAB O=C(C[C@@H]1SC(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccc(F)c(F)c1 20903915 JYBBSGQVXULRSY-CTNGQTDRSA-N 496.564 5.204 0 40 JKAB CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c1 21576131 NRKPLCANMBIRIG-UHFFFAOYSA-N 483.568 5.435 0 40 JKAB Cc1cccc(C(=O)Nc2ccccc2C(=O)OCc2nnc(-c3ccc(Br)o3)o2)c1 22199311 QVTXYXFXASBPJD-UHFFFAOYSA-N 482.290 5.010 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4oc(-c5ccccc5F)nc4c3)o2)cc1Cl 22708693 KVIVPGVECDNALM-JLHYYAGUSA-N 472.903 7.508 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cccc(OCc5ccccc5)c4)cc3)nc2c1 22712801 BGJIMHSYPLRTQT-NRFANRHFSA-N 476.576 7.840 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c(=O)[nH]2)cc1 23118962 UFNHHUGPUHPSQX-UHFFFAOYSA-N 468.629 5.106 0 40 JKAB Cc1ccc(-c2nnc(CCC(=O)NCc3cn(Cc4ccccc4)nc3-c3ccccc3)o2)cc1 24837086 XVMRPQNEAHQRIS-UHFFFAOYSA-N 477.568 5.206 0 40 JKAB COc1cc(CN(C)C(=O)c2c(-c3c(F)cccc3Cl)noc2C)ccc1OC(F)F 27402568 WOPGXRVEXGHMOI-UHFFFAOYSA-N 454.832 5.325 0 40 JKAB CC[C@H](NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(C)cc1 30757572 RTTJGTNTETYAOV-CPJSRVTESA-N 466.603 5.209 0 40 JKAB C[C@H](OC(=O)c1cccc(Nc2ncccn2)c1)c1nc(-c2cccc(C(F)(F)F)c2)no1 30837511 ASWBHEGEFZVUAB-ZDUSSCGKSA-N 455.396 5.207 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 30848639 QKKGFLKKFDOQFF-HHHXNRCGSA-N 465.593 7.164 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(c2nsc3ccccc23)CC1 32097059 GTSYJIAHQRZTJC-AREMUKBSSA-N 498.608 5.305 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1ccc(Cl)cc1Cl 32127636 QGMNGTNYOWCGCR-UHFFFAOYSA-N 492.387 7.082 0 40 JKAB COc1cccc(-n2c(SCc3nc(-c4ccccc4OC)oc3C)nc3ccccc3c2=O)c1 32984713 NYZKJHIEOOBKGK-UHFFFAOYSA-N 485.565 5.659 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(-c3ccccc3)cn(C)c2c1=O 33114460 FTOKTLVXDGDIIH-UHFFFAOYSA-N 460.603 5.160 0 40 JKAB Clc1ccc(/C=C2/CCCc3c2nc2ncnn2c3-c2ccc(Cl)cc2Cl)c(Cl)c1 33647682 DOBKIZXJSOUZOK-JYRVWZFOSA-N 476.194 7.282 0 40 JKAB O=C(COc1ccc(-c2nc3ccccc3s2)cc1)Nc1ccc(OCc2ccccc2)cc1 33783877 PISWHSAEDJCNMQ-UHFFFAOYSA-N 466.562 6.560 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1cccnc1Cl 34886331 RXZXHJAJNSCVDK-PEZBUJJGSA-N 489.984 6.017 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Cl)c(OCc2cccc(F)c2)c(OC)c1 35303229 RKNWAZPFOARDBP-OAQYLSRUSA-N 488.968 5.835 0 40 JKAB O=C(NC1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1)c1ccncc1 40155547 QZZZWYYZIPWJED-UHFFFAOYSA-N 492.608 5.214 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)c2ccccc12 41107792 KJHOUMHSJRMWQS-UHFFFAOYSA-N 466.415 5.259 0 40 JKAB O=C(Nc1ccc(F)cc1)c1cc2ccc(O)cc2o/c1=N\Nc1ccc(Br)cc1 50011493 CGLRAFAVBWWHTI-QYQHSDTDSA-N 468.282 5.220 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc4nsnc4c3)cc2)cc1 57313454 FVVDQHUZYUQSTF-UHFFFAOYSA-N 489.626 5.368 0 40 JKAB COc1ccc(NC(=O)CC/C(C)=C/Cc2c(OC)c(C)c3c(c2OC)C(=O)OC3)cc1Cl 62001727 NCOWQTLFGMJBSC-MKMNVTDBSA-N 473.953 5.252 0 40 JKAB biogenic CC[C@H](NC(=O)Cn1c(C)c(C(=O)C(F)(F)F)c2ccccc21)c1ccc2c(c1)OCCCO2 64987026 GOHGNYCHTSMHOS-SFHVURJKSA-N 474.479 5.124 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)Nc2cccc(F)c2)c1 67245053 JYHAQBWEDSQXKD-UHFFFAOYSA-N 480.586 5.940 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2cc3cc(Cl)cc(OC)c3o2)sc2c1CC[C@@H](C)C2 67339450 DNDVRQQSMBCNTL-STMXVASLSA-N 473.978 6.110 0 40 JKAB CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 70680938 DOAJFZJEGHSYOI-PJWJAHPMSA-N 476.742 5.712 0 40 JKAB biogenic COc1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCC/C=C/4)cc1O 79192354 VCMBEXOPWDHANP-ATAQSZIMSA-N 494.540 5.029 0 40 JKAB CC(C)=C[C@@H]1c2c(c3ccccc3n(C)c2=O)O[C@@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@H]12 86036611 LBLJNMFGSWDKRO-RMQVNJIYSA-N 482.580 5.361 0 40 JKAB Cc1ccccc1OCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 95946752 XXYWFZIJPIZLPD-HNUJEMFJSA-N 472.535 6.475 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)c2ccccc2)cc1C 100361574 BQNKEDDTNWAWLR-UNCTUWKVSA-N 493.559 5.540 0 40 JKAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 100880471 SCDMWIVARPGQQM-BDTNDASRSA-N 497.776 5.462 0 40 JKAB COc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4OC)nn32)cc1 101004555 MWKRGPHMEROMEB-DTKKNGCVSA-N 479.540 5.003 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(OC)c(OC)c4)C3=C(O)C2)cc1 101097059 JIMDJLIZXQZJMR-IIMAJNMQSA-N 498.579 6.282 0 40 JKAB O=C(C1CC1)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1c[nH]c2ccccc12 101488802 MTBBHXVSFNWIOB-IIMAJNMQSA-N 473.576 7.128 0 40 JKAB O=C(NC1CCC(CC2CCC(NC(=O)[C@@H]3C[C@@H]4CC[C@@H]3C4)CC2)CC1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102118460 GRLOPYRBEPJKGO-RNWNGNSRSA-N 454.699 5.599 0 40 JKAB OC1=C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2cc(F)cc(F)c2)C[C@@H](c2cccc(Cl)c2)C1 102566789 GPHGXLSILFYCNP-NSPYISDASA-N 480.824 6.294 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)cc2)cc1OC 102954797 AXYKBNPKDSICHD-JNKJAMMKSA-N 451.994 6.185 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc1Cl 103985847 RMPLURDXSMZORX-DMAMZFHHSA-N 494.416 5.600 0 40 JKAB COc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4ccccc4)[C@@]2(C)Oc2ccc(Cl)cc23)cc1 104785882 WJSBSGIBVNZEKI-SLSDLSHTSA-N 479.989 5.148 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCCOc1ccc(C)cc1 106680676 QNKBQBDNBAIZIF-ITYLOYPMSA-N 489.593 6.088 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)cc1 106707773 YWZPTRYRJRCGHF-IWIPYMOSSA-N 488.565 5.258 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccc(Cl)cc2)cc1 108235445 BUVUDWKYZTZIDE-UHFFFAOYSA-N 475.035 5.630 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 108521398 BRYMWRQCRUSLGF-NCYKPQTJSA-N 469.368 5.124 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)C2=O)cc1C 113627372 RTLBUFHZMVJOLE-HSZRJFAPSA-N 479.001 5.562 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC(=O)[C@@]23C[C@@H]13 118936306 YGYBXBXRWYWXHH-SNCMSYFTSA-N 456.711 7.218 0 40 JKAB COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cc2c1OCO2 169677046 OENMPHULXSOBTB-PORDATJFSA-N 454.607 5.182 0 40 JKAB O=C(COCC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1 199405868 MYPUDHUEDDFDFZ-UHFFFAOYSA-N 468.509 5.865 0 40 JKAB O=C1S/C(=C/c2ccc(OCCOc3ccccc3)cc2)C(=O)N1Cc1c(F)cccc1Cl 205662234 PILIJOZNYFVIOY-HZHRSRAPSA-N 483.948 6.173 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O 205780377 WZOGBWAKVWWBIE-AFUMVMLFSA-N 484.577 5.831 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 222489781 RSVLSXDSRWCQJN-VWLOTQADSA-N 493.047 5.402 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc2c(c1)CCCC2 223055132 WGOXCVQATLASAI-VWLOTQADSA-N 462.615 5.556 0 40 JKAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223141380 BHPKJDHYRIADPH-MUUNZHRXSA-N 491.075 6.219 0 40 JKAB O=C(NCc1cccnc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223358097 KSJSMSPLLMHYCH-LJAQVGFWSA-N 463.581 5.101 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 223389673 YKXUMVPDSQFDSK-JOCHJYFZSA-N 479.448 5.875 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccccc1 223398715 HSNITKOSRMLVNF-BJKOFHAPSA-N 478.042 6.652 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1cc(C)cc(C)c1 223409709 OGPSDXDSHJNZTK-HHHXNRCGSA-N 492.660 5.452 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 223515250 BGWIHRPOUZLUBD-RXFWQSSRSA-N 497.466 6.091 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223753374 JAVSRRAXBIPEIH-KRWDZBQOSA-N 479.473 5.703 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC(C)(C)CC(C)(C)C)ccc2Cl)c(C)c1 223964902 CDBLQVBJVXHLOU-UHFFFAOYSA-N 451.032 5.702 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223974434 OALLMOUACBDDOK-QGZVFWFLSA-N 463.405 5.157 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224079240 WQUHHNYXRZJRMH-IBGZPJMESA-N 459.055 5.341 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)c1 224229389 YIBSYZIIAHKKLS-ZEQRLZLVSA-N 479.436 6.665 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224232840 UZXYNGDJODPZEZ-GOSISDBHSA-N 465.421 5.179 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Br)cc2)c1 224244073 DWQAMHBAHXRIQU-DNQXCXABSA-N 489.442 6.120 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224398023 FTKLBCWNHHXCAI-GDLZYMKVSA-N 486.631 6.214 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 224457640 GEWURPIYIABIMZ-SANMLTNESA-N 497.466 6.092 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(OC)cc1 224490994 QTEVXHQLHMUOGC-QHCPKHFHSA-N 493.431 5.247 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224513270 NAGVAFAXZROCDL-GOSISDBHSA-N 481.489 5.459 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2OC)o1 224589760 OOAMBCFSJGAXMF-RPBOFIJWSA-N 485.565 5.314 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 224607895 FVAGHYMPGJOJHZ-HHHXNRCGSA-N 493.047 5.448 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)C 224847317 VWYJFBJFSDRLDS-RUZDIDTESA-N 479.020 5.192 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)cc1 224895807 PAFSOZGNJWTBMI-LOSJGSFVSA-N 475.614 6.759 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)cc1 224941532 NZRAJVCJPQXJJT-UHFFFAOYSA-N 461.359 7.147 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224942442 DAPOLTZQNXZFFV-UHFFFAOYSA-N 488.168 7.330 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224973141 RWHLSAFBHHBWML-FQEVSTJZSA-N 484.449 5.167 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccccc2)N1CCCNc1ccccc1 225050494 SOFAKBQQDZIPLR-FTJBHMTQSA-N 453.615 5.347 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225073567 HOUNWABVWPQAJR-OAQYLSRUSA-N 467.462 5.560 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 225090468 VLNZQGUGPPKPNA-AREMUKBSSA-N 497.466 6.091 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Br)cc1 225097516 DRMFOGVAUGLQRU-MOPGFXCFSA-N 491.495 5.323 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)cc1C 225154472 LODWDVKPAJIXFU-IZZNHLLZSA-N 485.613 5.358 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCSCc3ccccc3)c2)cc1 225291022 PIMAHCVUAXXHMR-UHFFFAOYSA-N 462.684 6.435 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225618947 NVXUKPKLMDERCF-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225739411 ROZMTURDWFXDLA-MUUNZHRXSA-N 456.630 5.340 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 225744651 RTTUWXKFEZCISW-WJOKGBTCSA-N 492.663 6.185 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc3cc(OC)ccc3c2)c1 225817725 QPCKHYMBHRHTGP-UHFFFAOYSA-N 469.946 6.104 0 40 JKAB Fc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCc4ccccc4C3)n2)cc1 225948712 SFDICGREPFRRPA-UHFFFAOYSA-N 490.652 5.045 0 40 JKAB COC(=O)c1ccc([C@@H]2Nc3ccc(I)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1 247809902 BWWHCJFQSJQSLV-GAMLAWPCSA-N 459.327 5.374 0 40 JKAB Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4cccc(Nc5ncccn5)c4)C3)n2)c1 257239451 HPHLWKQFQYGJFW-OAQYLSRUSA-N 466.545 5.131 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccccc2F)cc1Cl 408582612 XIFAXHAQJBFETL-UHFFFAOYSA-N 499.329 5.357 0 40 JKAB O=C(Nc1ccc(I)cc1)c1cc(Cl)ccc1OCc1ccccc1 408587152 RFCDIXSTHHZLFX-UHFFFAOYSA-N 463.702 5.776 0 40 JKAB Cc1cccc(Cl)c1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Br)cc2)n1 408698456 POURFIVDHSEJLY-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 408701785 FRZSHMMEATZULT-UHFFFAOYSA-N 485.005 5.346 0 40 JKAB CC(=O)c1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408704218 LBIKXRYJIYJHGP-VWLOTQADSA-N 464.974 5.569 0 40 JKAB CSc1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704328 MBJLKAZNWLTWGX-XMMPIXPASA-N 469.031 6.088 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2cccc(Br)c2)C1=O 408803156 LWCVUHCJVRXTQW-AWKYKOFISA-N 456.429 6.503 0 40 JKAB CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1OCC 408805542 GLEIZNSAHXRSBD-XUWWGBMTSA-N 465.639 6.538 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1cccc(C)c1 408809621 HNZMZHVOPQVQBB-UHFFFAOYSA-N 494.036 6.698 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccc(-c2ccccc2)cc1 408919395 XHKFPAQHOGESQH-OGKDHEGQSA-N 461.948 6.101 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)c(C)c2)=N[C@@H]1c1ccccc1 408990151 MYLRLKGLGNPXJT-AREMUKBSSA-N 499.636 5.650 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1F 409008236 WXUIIRZHQDGTRH-HAHDFKILSA-N 497.975 6.346 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O 409010037 DBVDEKJIHATGBY-BRABVMKYSA-N 479.529 5.546 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 409019978 YKQJKQIFDBLOGW-UHFFFAOYSA-N 466.390 5.681 0 40 JKAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 409025905 ZYVBBKXJPVWWQR-UHFFFAOYSA-N 467.418 5.195 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(F)cc1 409047989 VLZMWLOOVYODGI-STZFKDTASA-N 497.389 5.772 0 40 JKAB CCCCOc1ccc(C2=N/C(=C/c3cccc(OCc4ccc(Cl)cc4Cl)c3)C(=O)O2)cc1 409076007 WHWFSGVEKPHYKC-MFKUBSTISA-N 496.390 7.096 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccccc1F 409116670 JVZHMXLGXGWTGR-UHFFFAOYSA-N 477.963 7.861 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c2ccccc21)N1CCCCC1 409123654 HHOPZNANKVXIJC-HMAPJEAMSA-N 479.989 5.548 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O 409141314 HPDUBDQISAHJGM-LICLKQGHSA-N 456.322 5.394 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O)Nc1ccc2c(c1)OCO2 409150417 BZIZSEXGMDXLRM-KEBDBYFISA-N 482.901 5.004 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCCOc3ccccc3)C2=O)cc1 409169553 QUFGLMSWUIJRQK-JJIBRWJFSA-N 488.565 5.128 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(F)cc3)C2=O)c(C)c1 409178009 ICSKNLZMVGLUFA-OYKKKHCWSA-N 490.556 5.697 0 40 JKAB O=C(CCC(=O)OCc1ccc(Br)cc1)Nc1ccc(Br)c2cccnc12 409178954 LCVAKLUKECGRDN-UHFFFAOYSA-N 492.167 5.222 0 40 JKAB O=C(COc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl)Nc1ccccc1 409189299 OZRBVSISJRARJT-FYJGNVAPSA-N 499.375 6.252 0 40 JKAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409209002 BLNQVLHKEYRQHG-AWQFTUOYSA-N 494.396 5.808 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)ccc1OCC(C)C 409228030 ZITMMJOQWNIBFX-UKWGHVSLSA-N 492.956 5.198 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(Cl)cc1Cl 409242838 WCQNGNAEGRKOOS-UHFFFAOYSA-N 463.386 5.043 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1 409364397 XSBLPPSVNACJHS-LPYMAVHISA-N 478.957 5.907 0 40 JKAB C=C(P(=O)(Oc1ccccc1)Oc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 575410510 XGQYWSMJNDCTAD-UHFFFAOYSA-N 492.404 8.160 0 40 JKAB O=C(CN1CCC[C@](O)(COc2ccccc2)CC1)N1c2ccccc2Sc2ccccc21 585288111 WKUGIFHVBYNXIR-HHHXNRCGSA-N 460.599 5.112 0 40 JKAB CC(C)c1nnc(CCC(=O)N2CCCCCCCCN(C(=O)C3CC3)c3ccccc3C2)o1 643557672 TYCVEFILLXCKCS-UHFFFAOYSA-N 466.626 5.252 0 40 JKAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc5ccccc5c4)cc3n2)cc1 681213 WHZGVEHPSNCSCF-UHFFFAOYSA-N 452.514 5.298 0 40 JKAB CC(=O)c1cccc(NC(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)c1 848742 XLUILNAFGDBIBY-UHFFFAOYSA-N 458.827 5.523 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2Cc2ccccc2)cc1 900540 KRLFFVQVGGFKKJ-UHFFFAOYSA-N 478.021 5.631 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3C)n2Cc2ccccc2)c1 916320 QVPFLBBHBNQADC-UHFFFAOYSA-N 486.597 5.147 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1 920528 YCZQWNDDHUDHMK-UHFFFAOYSA-N 475.492 5.495 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2F)cc1 1331565 VJKSERUKYMAQSA-MHZLTWQESA-N 472.585 5.829 0 40 JKAB Cc1cccc(NC(=S)N(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)Cc2cccs2)c1 1339811 VRZMZMIKIVHTQQ-UHFFFAOYSA-N 480.684 5.633 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1Cl 1340077 RUUXBXRPNQHMDK-UHFFFAOYSA-N 485.038 5.243 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)Nc2ccc(Cl)cc2)cc1 1371679 WQGXCGVWKMDFOT-UHFFFAOYSA-N 475.976 6.041 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374170 RHUMXIPHINRCLJ-HHHXNRCGSA-N 478.600 5.025 0 40 JKAB CCCCOC(=O)COc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 1770189 HFAYUJSVIUDDMA-UHFFFAOYSA-N 464.436 5.943 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)c(C)c1 1854963 GMOUCWBOLPXIDL-UHFFFAOYSA-N 452.004 6.360 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@H]3C[C@@H](C)CC(C)(C)C3)c3cc(Br)ccc3n2)cc1 2088829 QGRYFGNCTRXEDI-XLIONFOSSA-N 465.435 6.917 0 40 JKAB CCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)c3ccccc3n2)cc1 2105888 KVSJONZBIXYNDD-UHFFFAOYSA-N 484.621 6.834 0 40 JKAB O=C(CSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2)c1ccccc1 2246320 HBUKYKODBMVJQZ-UHFFFAOYSA-N 482.605 5.895 0 40 JKAB CCCCCCCCCCn1c(O)c(C(=O)Nc2ccccc2Cl)c(=O)c2ccccc21 2272723 FXWSNLOZIJSOHU-UHFFFAOYSA-N 454.998 6.754 0 40 JKAB Cc1ccc(-n2c(=O)c3c(n4c(SCCC(C)C)nnc24)-c2ccccc2CC32CCCCC2)cc1 2276802 DHZDVYFDDHJDJN-UHFFFAOYSA-N 498.696 6.752 0 40 JKAB CCCSc1nnc2n(-c3ccccc3C)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2288513 ZNBVBSMTHZOTJV-UHFFFAOYSA-N 470.642 6.116 0 40 JKAB COc1ccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c(=O)c3ccccc23)cc1 2294350 QEGDHDNCNZIINM-UHFFFAOYSA-N 454.313 5.018 0 40 JKAB Cc1ccc(-c2cn3c(C(=S)Nc4ccccc4)c(-c4ccccc4)c4c3n2CCCC4)cc1 2321914 IVAFMWBAFJOQNP-UHFFFAOYSA-N 461.634 7.507 0 40 JKAB O=c1c2c3c(sc2nc(SCc2c(F)cccc2F)n1-c1ccc(Cl)cc1)CCC3 2381377 POBARTWELQMSSK-UHFFFAOYSA-N 460.958 6.160 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)cs2)c1 2398411 QADASPHQNHBFHU-LJQANCHMSA-N 497.370 5.469 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2Cc2ccco2)cc1Cl 2443774 MLQIZIYQFIXIHH-UHFFFAOYSA-N 498.992 5.200 0 40 JKAB CCn1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c(=O)c2ccc(C)nc21 2622874 OMNGSKNZZYAWFH-UHFFFAOYSA-N 494.473 5.248 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCO4)c(Cl)cc2Cl)c1 2627416 OQOMOJPHQKHJJC-UHFFFAOYSA-N 479.341 5.084 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)n1Cc1ccccc1)N(C)C 2660181 VEUFPCSAJIDDBR-SFHVURJKSA-N 493.464 5.080 0 40 JKAB Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1sc2cc(Cl)ccc2c1Cl 2668683 YSOHZGIQEPQKLZ-UHFFFAOYSA-N 468.818 6.632 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1 2715205 ZJKWNEAFRXZZNY-UHFFFAOYSA-N 475.596 5.813 0 40 JKAB O=C(COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 2937356 WGMASDXCFUDZGJ-HSZRJFAPSA-N 495.362 5.242 0 40 JKAB aggregator COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)cc4C)cc3N2)cc1OC 3012146 BZPLHFVXDYWKRO-LAUBAEHRSA-N 474.483 5.430 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cccc(Cl)c3)n2CC(C)C)c1 3223036 JWNILCGFKONPAP-UHFFFAOYSA-N 493.098 5.577 0 40 JKAB O=C1N[C@@](c2ccccc2)(C(F)(F)F)C(c2nc3ccccc3s2)=C2Sc3ccccc3N12 3226854 RKTXZNBBNLRMQW-HSZRJFAPSA-N 481.524 6.758 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccccc1-c1ccccc1 3247782 YKCNZCDAQIJXSK-UHFFFAOYSA-N 481.552 5.923 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(N2CCCCC2)cc1 3276385 FPAUSNUXDSYYKS-UHFFFAOYSA-N 469.614 5.655 0 40 JKAB Cc1ccc(Cl)c(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1Cl 3280625 UCTRHSNZIUTZCL-UHFFFAOYSA-N 498.288 6.255 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(Cl)c1 3285998 RITBHWBWTORANA-UHFFFAOYSA-N 484.261 5.946 0 40 JKAB O=C1CCCC[C@H]1Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1 3301586 VKSXFIXUNOUOGN-GOSISDBHSA-N 470.784 6.637 0 40 JKAB COc1cc(CCC(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC 3333523 CVRXWJDTUGYDKP-QFIPXVFZSA-N 458.558 5.075 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cccnc1 3349269 VTDOHJVKKCCGLW-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(COc4ccc(C(C)(C)C)cc4)cc3)n2)cc1 3369813 PQFXQBHKCWAACE-UHFFFAOYSA-N 472.610 6.948 0 40 JKAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 3416797 ZXCANVYAYPSULD-UHFFFAOYSA-N 493.610 5.704 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)c3ccccc32)cc1 3652756 CMZFFKBJHUPEGJ-YDZHTSKRSA-N 484.943 5.339 0 40 JKAB CCCCOc1cccc(C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)c1 3655565 BPOABFAVRWMUKZ-UHFFFAOYSA-N 492.369 6.858 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cccc(-n2cccc2)c1 4123129 XRTHYSMBESAATN-MHZLTWQESA-N 456.929 5.138 0 40 JKAB O=C(NCCC[C@@H]1[C@@H](CNC(=O)Nc2cccc(Cl)c2)[C@H]2CC[C@@H]1C2)Nc1cccc(Cl)c1 5065167 CMVWNFFODPRTLJ-IFOZNXLVSA-N 489.447 6.379 0 40 JKAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCC(Cc4ccccc4)CC3)cc2c1 6198206 PSWNYLQTOBPOFO-MUUNZHRXSA-N 496.659 5.236 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(Cl)cc3)CC2=O)cc1 8752389 HYTDJYGYJHIWCX-FQEVSTJZSA-N 490.003 6.078 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1ccc(C2CCCCC2)cc1 8831808 CGJPKGFFRVCMTE-UHFFFAOYSA-N 472.610 7.037 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1cccc(OCc2ccccc2)c1 8832933 QFKQFDUWKOQGCD-UHFFFAOYSA-N 480.549 5.596 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@H](C)Oc3ccccc3F)o2)c(C)n1Cc1ccco1 8861162 ATNRKMGEWNWFRV-INIZCTEOSA-N 455.511 5.383 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Cl)cc2Cl)CC1 8904347 JISAQVYTEKQYNS-UHFFFAOYSA-N 454.785 5.204 0 40 JKAB Cc1cc(C)c(NCc2ccc(N3N=C(c4ccccc4)C(C)(C)[C@H]3c3ccccc3)cc2)c(C)c1 9015723 GVADMNPBGUDPRM-JGCGQSQUSA-N 473.664 8.216 0 40 JKAB Fc1cccc(C(=Cc2nc3ccccc3n2CCOc2ccccc2Cl)c2cccc(F)c2)c1 9057588 PUQASMCHIQRZTO-UHFFFAOYSA-N 486.949 7.636 0 40 JKAB COC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(OCc3ccc(Cl)cc3)cc2O)cc1 9123864 POJWARNPBKUBPQ-UHFFFAOYSA-N 450.878 5.594 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OCc3ccc(F)cc3)cc2)cc1 9129573 VPQAUGJTOGTEGR-PQHLKRTFSA-N 498.985 7.609 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4Cl)=NN32)cc1OC 9159252 WPAOKOMFKMDDMY-RDPSFJRHSA-N 455.341 6.253 0 40 JKAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)c1ccc(Cl)cc1Cl 9232349 CGKPTGJKGDCFDD-SNVBAGLBSA-N 461.128 5.079 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN=C1SCc1ccc(C(F)(F)F)cc1 9277520 DVOAWMZZSQZOTB-UHFFFAOYSA-N 479.911 6.067 0 40 JKAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 9306216 PDUBONOTHSLMGV-UHFFFAOYSA-N 498.823 5.170 0 40 JKAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccco3)cc2c1 9358823 KCNBKXXWSRBYMH-HSZRJFAPSA-N 459.933 6.180 0 40 JKAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccc(F)cc1 9382852 WANGXAHVYJBAOU-UHFFFAOYSA-N 462.575 5.432 0 40 JKAB Cc1ccc(Cn2nc(C)c(NC(=O)c3cnn4c3N[C@@H](c3ccco3)C[C@@H]4C(F)(F)F)c2C)cc1 9435537 UEAUHZXABRVACK-TZIWHRDSSA-N 498.509 5.559 0 40 JKAB COc1ccc2c(c1)c(C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c(C)n2C1CC1 9469002 DYTGHHYJXBFAAO-UHFFFAOYSA-N 480.870 5.761 0 40 JKAB Cc1nnc(SCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)n1-c1ccccc1 9514309 BLBWGRAJEQOONP-UHFFFAOYSA-N 457.603 5.853 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2c(F)cccc2Cl)cc1OC 9518442 SJINDDNUULPXOX-UHFFFAOYSA-N 468.868 5.747 0 40 JKAB CCc1ccc(NC(=O)[C@@H](C)Sc2nnc3n(-c4cc(C)ccc4C)c(=O)c4ccccc4n23)cc1 9558606 ANQIPYVWSZGVOM-LJQANCHMSA-N 497.624 5.332 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccc(F)cc4)nc13)O2 9583772 CQDOKOCXKGTEKD-HSZRJFAPSA-N 474.499 5.710 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3n2)cc1 9600621 DKBUOOXSFDRXMZ-UHFFFAOYSA-N 457.317 5.144 0 40 JKAB COc1ccc2c(Cn3cnc4scc(-c5ccc(Br)cc5)c4c3=O)cc(=O)oc2c1 9794030 ILLWXNXRQDJWGT-UHFFFAOYSA-N 495.354 5.051 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCSc1ccc(Cl)cc1 10076313 MXOFOGBSDQIBAQ-UHFFFAOYSA-N 470.978 5.730 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 10218882 MGLOSYUGEGDFGN-UHFFFAOYSA-N 470.547 5.001 0 40 JKAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(Br)c(C)c1 11119402 WBYVWNAUGGKOEM-UHFFFAOYSA-N 485.403 5.134 0 40 JKAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC(C)(C)C)c2ccc(C(C)C)cc2)cc1 12488288 ZTDRVHLDAHZGSG-AREMUKBSSA-N 489.616 5.130 0 40 JKAB Cc1ccc(N[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1S(N)(=O)=O 12514590 WOBSLHAFNQXERN-FQEVSTJZSA-N 497.926 5.107 0 40 JKAB O=C(CSc1ccc(F)cc1)Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 12549141 TUSWENROQULLHH-UHFFFAOYSA-N 456.498 5.510 0 40 JKAB O=C1/C(=C\NN(Cc2ccccc2)c2ccccc2)c2ccccc2C(=O)N1c1cccc(Cl)c1 12555759 SIZYJBLOOUKAKZ-DIBXZPPDSA-N 479.967 6.079 0 40 JKAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@H](c2ccc(C(F)(F)F)cc2)N1 12559130 VLWHBJYFGYHPTN-NRFANRHFSA-N 451.473 6.238 0 40 JKAB CCN(CC)C(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2sc3c(c12)CC[C@H](C)C3 12636532 WLTXVYGDBYOYBY-ZCZKMIILSA-N 483.747 6.244 0 40 JKAB Cc1ccccc1N(C(=O)c1ccc2c(c1)OCCO2)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 12638044 FPSDRPKBQTUDRU-HHHXNRCGSA-N 488.559 5.352 0 40 JKAB CC(=O)Nc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)n1 12840765 QVWZPKGUOXTPIY-FQEVSTJZSA-N 491.853 5.249 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)Nc4nc(-c5ccc(Cl)s5)cs4)CC3)c2c1C 13011480 GDNFLIHUMWYLEZ-UHFFFAOYSA-N 490.079 6.002 0 40 JKAB COc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2C)cc(OC)c1OC 13026248 CZVLVAXZICRUAO-VWLOTQADSA-N 492.572 5.061 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(OC)c(OC)c2)cc1 13026827 YCAZNAWBMUYKRZ-SANMLTNESA-N 476.573 5.306 0 40 JKAB Cc1ccc(-n2c(-c3cccc(C)c3)nn(CN(C)CC(=O)Nc3ccc(Cl)cc3)c2=S)cc1 13097600 ZKVMWXGKZTUTIT-UHFFFAOYSA-N 492.048 5.869 0 40 JKAB Cc1ccc(C)c(SCc2nc3sc(C(=O)Nc4ccc(Cl)cc4)c(C)c3c(=O)[nH]2)c1 13112509 ZQCBBTRQWUCWJP-UHFFFAOYSA-N 470.019 6.108 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ccc(Cl)cc1C(=O)c1ccccc1 13141991 LHOGLIWHGNRTCL-UHFFFAOYSA-N 484.939 5.403 0 40 JKAB CCN(C[C@H]1COc2ccccc2O1)C(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc12 13147606 TURMXECZUINLII-NRFANRHFSA-N 452.554 5.821 0 40 JKAB O=C(NC1CCCCC1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 13301810 IICHWYMQFMUNLQ-LZJROTJSSA-N 482.455 7.632 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1cccs1 13497290 LBKUOFMSOBAMFD-DEOSSOPVSA-N 482.671 6.041 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13497600 TTZWTMHOSSOHEM-XMMPIXPASA-N 452.576 5.034 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccco3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 13499054 ZBAJCPHPBWTDOY-HHHXNRCGSA-N 496.615 5.172 0 40 JKAB COc1ccc2c(Cl)c(C(=O)OCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)sc2c1Cl 13526337 UIKNOYAVZGJTKL-DGKTVSLASA-N 496.456 6.095 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCc3ccccc3Cl)cc2)cc1 13687786 RCBOGDPKLXCVMU-UHFFFAOYSA-N 472.994 5.202 0 40 JKAB CC[C@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715522 QRDSOBDCWSPXGW-HSZRJFAPSA-N 472.607 5.301 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(F)c(F)c3)[C@H]2C(=O)N1c1cccc2ccccc12 13811166 XFWGDLZHPZWKHE-DSNGMDLFSA-N 456.448 5.169 0 40 JKAB Cn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccc(Cl)cc1 14069234 NHKRYWSVBVLQLO-UHFFFAOYSA-N 476.414 5.643 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccc(OCc2ccccc2)c1 14274224 RHBBZFMMRUMYPA-UHFFFAOYSA-N 480.549 5.596 0 40 JKAB Cc1cccn2c(NC(=O)CCc3ncc(-c4ccc(F)cc4F)o3)c(-c3ccccc3)nc12 14780160 OJZAZXVTROQILC-UHFFFAOYSA-N 458.468 5.814 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3c(C(=O)c4ccc(Cl)cc4)oc4ccccc34)no2)cc1 15669825 DGAFQMJSXPLVID-UHFFFAOYSA-N 486.911 6.623 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc3nc(NC(=O)COc4cccc(C)c4C)sc3c2)c1C 16362165 RXPZALABYMFCMG-UHFFFAOYSA-N 489.597 5.565 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1cccc(Cl)c1 16398817 ODQRXGQAUHYHGF-UHFFFAOYSA-N 481.852 5.614 0 40 JKAB Fc1cccc(-c2nc(Cc3c(Cl)cccc3Cl)ncc2-c2nnnn2-c2ccccc2)c1 16523932 BSSNGMKKNYJSGU-UHFFFAOYSA-N 477.330 5.823 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2oc3ccccc3c2C(=O)c2ccc(F)cc2)n1 16742468 ZVXUNTIUUHBVKK-UHFFFAOYSA-N 469.925 6.001 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccc(C)cc2)cc1 16788797 LAJNEHLIKCIONM-UHFFFAOYSA-N 464.594 6.435 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3Cl)CC2=O)cc1 16903462 OBPGHUONVXGLBF-IRLDBZIGSA-N 490.003 5.213 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c2ccccc2)cc1 20453931 XSJVEPYNRXRUJL-IGYGKHONSA-N 492.644 6.289 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)cc1 20455883 FPRDGQLMDXXZMC-GOSISDBHSA-N 487.021 5.979 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 20573306 IIIANXPQRWUFRI-MRXNPFEDSA-N 463.408 8.283 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(N2CCOCC2)c(Br)c1 20611606 NHGOCUIIIXAWMA-DHZHZOJOSA-N 453.336 5.198 0 40 JKAB CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(C(C)C)cc2)cc1 20970021 FWUFWIYIJNVVLQ-HHHXNRCGSA-N 450.586 6.650 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](CC)c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 22319242 GSQLLQKNVKLBKM-VWLOTQADSA-N 480.630 5.029 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2ccc(C)cc2)cc1 22344983 XWUQZUSIJLVAGD-JOCHJYFZSA-N 480.630 5.083 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccc(Cl)cc4)cc3)nc2c1 22752795 VYSWBLGGIFQBMK-INIZCTEOSA-N 494.016 6.554 0 40 JKAB CCOc1cccc([C@H]2C(S(=O)(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(F)cc2)c1 24193203 UCIDYIFZFJWEHO-NRFANRHFSA-N 487.936 5.209 0 40 JKAB Cc1ccc(SCc2nnc(NC(=O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)s2)cc1 25868423 KQLGPUGICYHLMG-UHFFFAOYSA-N 453.677 6.986 0 40 JKAB O=C(COc1ccc(F)cc1)NC[C@@H](c1ccc(Br)cc1)c1c[nH]c2ccccc12 27742084 CFHSXPDTUAPYRK-NRFANRHFSA-N 467.338 5.397 0 40 JKAB CC(C)(C)c1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCCC2)cc1 28289498 UGGLDIJCMBBJFZ-OAQYLSRUSA-N 452.982 5.311 0 40 JKAB COc1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c(OC)c1OC 29475098 JPMLWGJXYIARQO-UHFFFAOYSA-N 453.347 5.324 0 40 JKAB CC(C)CCOc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3Cc3ccccc3)C2=O)cc1 32814473 AUWFMOCPZLGJRG-PMERELPUSA-N 499.611 5.108 0 40 JKAB Cc1cc(C)cc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2nc3ccccc3s2)c1 32910428 KUUGRIBLUPEIJE-UHFFFAOYSA-N 497.624 5.488 0 40 JKAB Cc1cc(C)cc(NC(=O)Nc2ccc3nc(SCC(=O)NCc4ccccc4)sc3c2)c1 33018886 OVORAKWWLCKBTK-UHFFFAOYSA-N 476.627 5.966 0 40 JKAB CCOc1c(Cl)cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OCc1ccccc1 35177746 DSHJITGWRSBFJW-UHFFFAOYSA-N 473.956 7.362 0 40 JKAB CC1=C(C(=O)OC(C)(C)C)C(c2ccc(Br)cc2)C(C(=O)OC(C)(C)C)=C(C)N1 35183237 HTZLDBREIVWZTJ-UHFFFAOYSA-N 464.400 5.367 0 40 JKAB O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1 35646453 WLJYFOCDELSPPC-WQRHYEAKSA-N 459.752 6.254 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@]32C(=O)Nc3ccc(Cl)cc32)cc1 35983017 KPEXCNNAMOGCNT-XUZZJYLKSA-N 466.324 5.351 0 40 JKAB CN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nc(C(F)(F)F)nc2ccccc12 36778943 BEMDGNLJBLKUQS-UHFFFAOYSA-N 457.424 5.001 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c(C)c1 38754366 YYRJKLOFBDTTHH-WINIVTDRSA-N 479.045 6.222 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 38771290 YKWFRZVKBUDALN-UHFFFAOYSA-N 475.035 5.671 0 40 JKAB CC(C)n1ncc2c(C(=O)Nc3cccc(C(=O)N4CCCCC4)c3)cc(-c3ccccc3)nc21 40155985 POHXIYHYLNHHHL-UHFFFAOYSA-N 467.573 5.558 0 40 JKAB O=C1C(O)=C(c2ccccc2)[C@H](c2ccccc2Br)N1Cc1ccc(Cl)cc1 40485748 PCAPGYBAPRYVRQ-NRFANRHFSA-N 454.751 6.155 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(C(C)C)c3)nc3ccsc3c2=O)c1 57488324 WEZYHXAVAUYDJF-UHFFFAOYSA-N 463.628 5.918 0 40 JKAB Cc1ccc(NC(=O)CN2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1Cl 57688706 JMOXQZFTVHKHAV-UHFFFAOYSA-N 461.418 5.186 0 40 JKAB O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)Nc1cccc2ccccc12 58960108 YGFJALDZDKPLHF-UHFFFAOYSA-N 473.907 6.700 0 40 JKAB CSc1nc2cc(C)n(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c2c(=O)n1CC(C)C 67320137 LQQHJOCZHJPAJY-UHFFFAOYSA-N 486.947 5.195 0 40 JKAB CC(C)(C)OC(=O)NCCCC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2ccccc2)nc1 72215786 BBEBCHNCDRBIIQ-UHFFFAOYSA-N 455.555 5.642 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1)c1cc(I)ccc1Cl 72229877 OCCUQTCKNXUXRF-IBGZPJMESA-N 498.147 5.932 0 40 JKAB CC1=C[C@@H](CNC(=O)c2ccnc(Cl)c2)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(C)cc2[nH]1 72320849 XHDWBMWVKAJWKO-ACRUOGEOSA-N 451.014 5.747 0 40 JKAB biogenic,in-vitro Cc1ccc(-c2nnc(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)n2-c2ccc(C)cc2)cc1 89642593 IXCOVCUPVXMQID-IBGZPJMESA-N 486.597 5.077 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3ccc(OC)c(OC)c3)C2)c(OC)c1 95945339 SABQRDCXTNEEHR-JOCHJYFZSA-N 480.948 5.366 0 40 JKAB CC(C)c1ccc(N(C(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c2nc3ccccc3s2)cc1 101098487 UABPNDOKXXEXFR-NHCUHLMSSA-N 475.614 5.650 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 101248353 HVEBVCCBSCCNLB-SMIHKQSGSA-N 496.485 5.545 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc(Cl)c3)CC(O)=C2[C@H]1c1ccc(C)cc1 102487193 YWMKWXWZIVCSFE-KCWXNJEJSA-N 471.000 7.609 0 40 JKAB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102750880 WYSNQLAPGDPWBR-ZONZVBGPSA-N 486.568 5.234 0 40 JKAB COc1ccc(OC)c([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)c1 102876254 SJQQUQKIAOQMKQ-NDEPHWFRSA-N 482.580 6.810 0 40 JKAB O=C1/C(=C/Nc2ccc(SC(F)F)cc2)c2ccccc2C(=O)N1c1ccccc1Cl 102995396 ZQMZMXXWYIJWLY-QGOAFFKASA-N 456.901 6.295 0 40 JKAB CCOC(=O)[C@H]1C[C@@]2(c3ccccc3)C(=O)[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1 104077421 CRJBDNJRGXZVMW-WEQWWUEYSA-N 484.595 6.639 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O 106721745 RFCBOUXUJIWNEO-UUYOSTAYSA-N 472.393 7.170 0 40 JKAB CC(C)(C)c1cc(CCc2nnc(SCc3ccc(Cl)cc3Cl)o2)cc(C(C)(C)C)c1O 111903933 LOYKXNGLLIVAAF-UHFFFAOYSA-N 493.500 7.755 0 40 JKAB CNC(=O)OCCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@H]2C1 118927360 FFPJXROPWLFEGB-NYWCQPJWSA-N 489.785 7.849 0 40 JKAB O=c1/c(=C/c2ccc(Br)cc2)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 139630494 JIEXHGIHXXZNIW-ZDQFFALBSA-N 499.433 5.081 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4ccccc4c3)cc2Cl)cc1 216262027 ZGIPIIBMOVUACF-UHFFFAOYSA-N 450.947 5.855 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc2C)cc1 222943379 ADAKEQAWWCWENA-HXUWFJFHSA-N 462.615 5.474 0 40 JKAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc2c(c1)CCCC2 223095189 XIDGZOSAMPRYRC-RUZDIDTESA-N 483.033 5.901 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 223227976 ACPQDUANNXPXCG-MHZLTWQESA-N 490.669 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 223290547 YWYPEWDIUMLROQ-CUBQBAPOSA-N 472.629 5.237 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 223324538 FLKRZWWFHUVKSG-FNVCAUGXSA-N 453.995 5.455 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 223370791 CJCINNXJHBYHLC-SVEHJYQDSA-N 470.657 5.709 0 40 JKAB COc1ccc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1Cl 223382183 QAOXFDGCOXIIBB-UHFFFAOYSA-N 472.994 5.184 0 40 JKAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223498209 VBIBPULFFGMJHM-SANMLTNESA-N 466.984 5.708 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c2ccccc2O1 223630171 JIQAKQLKGSWMAE-HSZRJFAPSA-N 459.005 5.890 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 223781085 PZIZHTFHLMTYLC-HXUWFJFHSA-N 451.394 5.096 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 223814842 BNWYMJFKRAXUAZ-KRWDZBQOSA-N 479.473 5.703 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223849380 DUEJPNCKBQGLTD-DHIUTWEWSA-N 464.953 5.548 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 223902117 DHZRWTNQHVIDSU-QFIPXVFZSA-N 481.489 6.199 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223965463 WXUQCQNIXYKRNP-KRWDZBQOSA-N 495.845 5.042 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)c2ccccc2O1 224050643 QKIRCZHDYHZLGQ-HSZRJFAPSA-N 478.614 5.608 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 224272718 JYOQRLRQVOISQI-MHZLTWQESA-N 493.047 5.665 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224337832 LQUNCEVJUPWMAM-LJQANCHMSA-N 479.448 5.650 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1 224343498 HRGPJYYIGFBTMT-LOSJGSFVSA-N 492.570 6.631 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1COc1ccc(-c2ccccc2)cc1 224553624 GVBXXBBSDUHOFE-UHFFFAOYSA-N 465.593 7.707 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Cl)cc1COc1ccc(-c2ccccc2)cc1 224553989 UJECYHXWOXGNTQ-UHFFFAOYSA-N 457.957 7.237 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(OC3CCCC3)cc2)cc1 224607193 WLKGCBFMFVGVJK-ULJHMMPZSA-N 462.571 5.488 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 224807360 QIGXYWQQLHAFIK-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224874275 KDHKGMUWOPZHCU-SANMLTNESA-N 463.021 5.356 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224977141 VBSPIMIYTHMQEQ-IAGOWNOFSA-N 467.462 5.559 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nnc(SCc2cccc(Cl)c2)s1 224983148 GHELPNJWKRIIBI-UHFFFAOYSA-N 452.004 6.332 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccc(OC)cc3)ccc21 224983361 DKUVORPRQIKAIP-BWAHOGKJSA-N 479.536 5.826 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)N[C@@H](C)CC)c(Br)c1 225078769 DWZQRHNFRQNEAF-OALUTQOASA-N 489.454 5.031 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1Cl 225121007 FTBMRDDIARZZPH-PMACEKPBSA-N 491.469 6.222 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 225127566 BXNOPXHPFWUCDZ-GOSISDBHSA-N 493.500 6.093 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1C 225149247 KYWHQXVSOMBMQB-FTJBHMTQSA-N 482.613 5.101 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(CC)c2C)cc1OC 225183801 OTFWYMXIZIERDI-RPBOFIJWSA-N 477.634 5.054 0 40 JKAB O=C(c1ccc(Br)cc1)N1CCS/C1=C/c1csc(NCc2ccccc2)n1 225255518 PGJSCYNUGNZEPL-XDHOZWIPSA-N 472.433 5.705 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225291463 NZEYNODOLBCJPB-WJOKGBTCSA-N 496.695 6.243 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CCc3ccc(Cl)c(Cl)c3)c2)cc1 225332543 RSWKLMQNRLJEKW-UHFFFAOYSA-N 469.412 7.115 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)n1-c1cccnc1 225366153 YYCJUSUWOBVKAG-VSGBNLITSA-N 495.652 6.074 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 225510459 DEMLONFVIDPXAU-HHHXNRCGSA-N 460.593 5.233 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(CSc3ccccc3)cc2)c1 225605876 GOWMRLDNRGFQLO-ITYLOYPMSA-N 484.646 6.758 0 40 JKAB COc1ccc2cc(S(=O)(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)ccc2c1 225716500 ONPFQGGTOGNEAV-GOSISDBHSA-N 460.555 5.140 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 225845379 YEAZDEMBHRLXPV-UHFFFAOYSA-N 469.006 5.686 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCCCc2ccc(F)cc2)n1 225968714 BMOGFULYYHHXAS-FQEVSTJZSA-N 484.689 5.294 0 40 JKAB O=C(COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21)Nc1ccc(Cl)cc1 245225669 BWWBGYHILIMMNK-KBHZDZBVSA-N 499.057 5.760 0 40 JKAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)c1ccccc1 253387592 VFNMANPOZIKRFH-DQEYMECFSA-N 463.603 5.130 0 40 JKAB C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)CCC(=O)O1 253531438 RVZSDYIRDJLCRT-QHGHWHQISA-N 476.657 6.887 0 40 JKAB COc1ccc(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)cc1NCc1cccnc1 257211333 BYMXIOHGLQQUGS-UHFFFAOYSA-N 466.585 5.345 0 40 JKAB CC(C)Oc1cccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccccc2F)O3)c1 257289025 PWRIFUJIXBFBRI-LJAQVGFWSA-N 491.559 5.276 0 40 JKAB Cc1cccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cnc5ccccc5c3)C4)CCOCC2)c1 257293210 QOOHUKYNFBGAKX-SVBPBHIXSA-N 454.614 5.604 0 40 JKAB COCCOc1cc(CN2CCC(COc3ccc(Cl)c(Cl)c3)(OC)CC2)ccc1OC 257338984 YZSGNNSWFLHQSX-UHFFFAOYSA-N 484.420 5.087 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccco3)cc2Cl)C1 260914606 GSWINEPXIDVLTD-UOIPHLHCSA-N 467.038 5.987 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 408545332 KJIVSQRVXFKJSC-UHFFFAOYSA-N 456.995 5.826 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)cc1C 408640899 KEOYPWCNJBIUKG-QHCPKHFHSA-N 450.538 6.241 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c(C)c1 408667302 QDJDUYWKHQUXRR-DZRGJMJISA-N 465.590 5.717 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(C)ccc3C)n2)cc1 408693994 GQAAXXUSCHUPHE-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(Cl)c3C)n2)c1 408699601 VCYKSYPXOBMDRT-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704598 QHJACFTZYFOAIA-MHZLTWQESA-N 472.997 6.520 0 40 JKAB COc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2sc3ccccc3c2Cl)cc1 408847745 UHYKGQSNNSKWFF-UHFFFAOYSA-N 476.941 5.464 0 40 JKAB COc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 408925027 RWKQQOINNMWTIU-UHFFFAOYSA-N 477.007 5.021 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 408967214 QWRYSNJMSLSJDW-OYKKKHCWSA-N 489.549 5.517 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)C1 408977025 CEIMZUHPIIYNBH-XRHLQHRESA-N 488.682 7.519 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1 408980197 PTGXSPSTGQICOT-OAQYLSRUSA-N 462.493 5.062 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccc(Cl)cc3Cl)o2)c(C)c1 409004387 AWSKZDGWOSNAEH-ZDUSSCGKSA-N 452.363 5.864 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(F)cc1 409014214 WLQZXEGLMNRSON-LPYMAVHISA-N 464.468 5.035 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccccc1Cl 409072923 FJBNMMXWEYMSNR-WOJGMQOQSA-N 496.810 6.136 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1cccc(F)c1 409090595 MFQPSGUDEFSBAN-JCMHNJIXSA-N 468.594 5.536 0 40 JKAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2c(C)cc(Br)cc2C)cc1 409108486 WGJHWBQKZGJYLY-UHFFFAOYSA-N 459.413 5.248 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1Cl 409111438 ANRSFUINMPUTAK-UHFFFAOYSA-N 480.391 7.985 0 40 JKAB O=C1S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C(=O)N1CCc1ccccc1 409131647 KBCOMUVJANTDDH-OOAXWGSJSA-N 482.605 6.389 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 409172952 NDBGKILBENADTM-UDWIEESQSA-N 452.869 5.164 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)C34CC5CC(CC(C5)C3)C4)n2C)cc1C 409195624 RHCMXYCWIVYQND-HYOGKJQXSA-N 456.655 6.681 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\S(=O)(=O)c3ccc(Cl)cc3)n2C)cc1 409196619 WXMZSANMTMQHRL-BZZOAKBMSA-N 471.003 5.372 0 40 JKAB Cc1ccc(Cn2cc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)c3ccccc32)cc1 409202091 OTZLQXHLJMWPHC-ZMOGYAJESA-N 458.970 6.892 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C1=O 409233380 VLGVNQPUGLMDCA-LICLKQGHSA-N 467.722 5.123 0 40 JKAB CC(=O)N1CCCN(Cc2ccccc2)CCCN(C(=O)c2ccc(F)cc2)c2c(C)cccc2C1 643581204 DDUPJCFFELXSEE-UHFFFAOYSA-N 487.619 5.425 0 40 JKAB Cc1cc(OC[C@]2(O)CCCN(C(=O)Cc3c(F)cccc3Cl)CC2)cc(C)c1Cl 2037912224 HZIUMTOUKFPNJE-QHCPKHFHSA-N 454.369 5.114 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 648149 KHVGCNMHVRUUPZ-UHFFFAOYSA-N 470.476 5.390 0 40 JKAB CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)N(C)c3ccccc3C(=O)O)c3ccccc3n2)c1 649480 ZZTKZVJSKGFVJV-UHFFFAOYSA-N 499.592 5.538 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 829548 QLPKDPNUCAERDS-UHFFFAOYSA-N 491.709 6.689 0 40 JKAB Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 836706 KBWILCBUDJSXOA-HNNXBMFYSA-N 451.206 5.061 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(OC)c2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 868930 HWNADDQJZMCKME-UHFFFAOYSA-N 472.950 5.318 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C2=O)cc1 1008265 TVHVCNWGLDUPPT-UNOMPAQXSA-N 484.986 6.068 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCc5ccc(OC)cc5)nnc4c23)CO1 1302861 JHVRXQJCTHEHQM-JOCHJYFZSA-N 472.661 5.603 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccccc1)c1ccccc1 1331786 IHABKMHFDBKPFI-NDEPHWFRSA-N 484.621 5.386 0 40 JKAB COc1ccccc1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 1352935 SQJOIAYQBITCGS-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)c4ccc5c(c4)OCO5)sc3C)ccc21 1354655 AZIRBPIZFWJTJE-UHFFFAOYSA-N 497.576 5.611 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c(Cc2ccc(OC)cc2)nc2ccccc21)[C@H](C)COC 1452860 SPEQYCWCJFQSDZ-JOCHJYFZSA-N 485.628 5.575 0 40 JKAB CC1(C)Nc2ccccc2-c2c1ss/c2=N\c1ccc(OCc2ccc(Cl)cc2)cc1 1813724 BKXDAEFCSIVWSR-PNHLSOANSA-N 465.043 7.602 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccc(OC(C)C)cc1)c1ccccc1OC)Cc1ccc(Cl)cc1 1831494 XDSKZBAXJFNWOE-SANMLTNESA-N 480.048 7.097 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(C)cc(C)c4o3)c2)c(C)c1 1862959 XFDXGVSWGAVNFF-UHFFFAOYSA-N 463.990 6.509 0 40 JKAB CCOc1ccc([C@H](Nc2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 1890804 VIEVHJHATQZHGG-VWLOTQADSA-N 457.599 6.612 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)c4ccc(C)c(C)c4)c(N)c23)cc1 2060595 XXORNAQTLKHEML-UHFFFAOYSA-N 464.590 7.069 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CCC4)sc2c1CCCC2 2083162 IFAKJQLTSDSPLF-UHFFFAOYSA-N 473.645 5.028 0 40 JKAB Cc1cccc([C@@]2(C)CC(C)(C)N(C(=O)CSc3nc4ccccc4s3)c3ccccc32)c1 2185927 KUZMMJDMLDNBDS-MUUNZHRXSA-N 472.679 7.218 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 2230610 UEJHWWFAWIAFDM-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)sc2nc(N3CCOCC3)c3c(c12)CCCC3 2236284 OWHWZNMNJQLOOU-UHFFFAOYSA-N 477.417 5.153 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccccc1 2251236 VPQSWZPOPVOGCV-PKTZIBPZSA-N 476.964 6.352 0 40 JKAB CCOC(=O)CSc1nc2c(c(=O)n1CC1CCCCC1)C1(CCCCC1)Cc1ccccc1-2 2318449 RNMOBSSFYFKROT-UHFFFAOYSA-N 480.674 5.904 0 40 JKAB biogenic Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2Cc2ccco2)cc1 2444920 VMOYENFQHBRLEH-UHFFFAOYSA-N 468.966 5.191 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3ccc(F)c(Cl)c3)c2c1C 2625660 GLVBDEZIZQMZRH-UHFFFAOYSA-N 488.009 7.005 0 40 JKAB Cc1nn(-c2nc3ccccc3s2)c2nc(-c3cc(F)c(Cl)cc3Cl)cc(C(F)(F)F)c12 2637966 PXBLZKRLQCQJCV-UHFFFAOYSA-N 497.304 7.470 0 40 JKAB COc1ccc(-c2nnc3c4cc5c(cc4n(Cc4ccc(Cl)cc4)cc2-3)OCCO5)cc1 2689773 QJOCTLVCYXPFSR-UHFFFAOYSA-N 457.917 5.685 0 40 JKAB CC(C)OC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 2798812 AGTQRDZHJFGOTN-HNNXBMFYSA-N 489.519 5.847 0 40 JKAB CC(C)N(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)c1ccccc1 3224434 GCKOOVYQHXGPBE-UHFFFAOYSA-N 457.452 5.442 0 40 JKAB CCOC(=O)C(=O)c1csc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)n1 3235330 GPJHOJSNAYEQTE-UHFFFAOYSA-N 465.918 5.010 0 40 JKAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)cc1 3294092 GXLKGSXIWJLHQZ-UHFFFAOYSA-N 499.478 5.930 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1)Nc1ncc(Cl)cc1Cl 3304951 OHZOQNFKTUOINS-UHFFFAOYSA-N 495.395 5.848 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)s3)n2C2CCCCC2)cc1OC 3308083 ZPONOYKNXLOQIA-UHFFFAOYSA-N 478.039 6.157 0 40 JKAB O=C(O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1ccc(Cl)c(Cl)c1 3320569 PNQFCWCVHAQAKU-IBGZPJMESA-N 469.151 6.837 0 40 JKAB Cc1ccc(C(=O)[C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)cc1C 3335617 UREGOFTVGMMWLK-SFHVURJKSA-N 463.002 6.079 0 40 JKAB Cc1cccc(NC(=O)CNC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1C 3348506 JJUCJSKQCFXWRZ-UHFFFAOYSA-N 471.582 5.472 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)CCc1nc2ccccc2s1)c1ccccc1 3379183 VDCLYLWPTJZSBO-VWLOTQADSA-N 460.555 5.469 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(C)c1nc(-c2cccnc2)nc2sc3c(c12)CCCC3 3380203 ZDCHMIKQYOZZMI-UHFFFAOYSA-N 494.020 5.369 0 40 JKAB Cc1cc(=O)oc2cc(OC(=O)c3cc4c(C)nn(Cc5ccccc5Cl)c4s3)ccc12 3424948 RQZOPCHZZVCKIT-UHFFFAOYSA-N 464.930 5.742 0 40 JKAB COc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2-c2ccccc2C)c(OC)c1 3522377 FKBCFHPUXXQQLG-QGZVFWFLSA-N 460.559 5.018 0 40 JKAB O=S1(=O)c2ccccc2N[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)N1Cc1ccccc1 3633498 NIVMYSXMEWRRST-MHZLTWQESA-N 491.012 6.234 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(F)cc1)N(C(C)=O)c1ccccc1-2 3655182 WLFZSZHHDASDSP-HSZRJFAPSA-N 452.555 5.794 0 40 JKAB CCCCCC[C@H](CCCCCCCCCCC(=O)OC[C@H](CC)CCCC)OC(=O)CC 4897250 VDAATONTZBOSBI-KAYWLYCHSA-N 468.763 8.939 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1-c1cccc(Cl)c1)Nc1ccccc1Cl 6445895 XKTFIPDPCQQZTD-UHFFFAOYSA-N 471.369 5.678 0 40 JKAB CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 6599470 ITVQPJUFNUAXQW-UHFFFAOYSA-N 470.978 5.629 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3Cl)S(=O)(=O)c3ccccc3)cc12 8439931 YSXWBNAUHFMSBK-UHFFFAOYSA-N 497.956 5.607 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nc(Cc3ccccc3)c(C)[nH]2)c2ccccc2)c1 8719815 YTGNAXPNYKIYJT-RUZDIDTESA-N 455.583 5.984 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccccc3)CC2=O)cc1 8828219 YFNAFIKZXIPOAD-JOCHJYFZSA-N 469.585 5.815 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)cc3n2)cc1 8894467 FSHRMQNBVJIKEW-UHFFFAOYSA-N 491.620 6.085 0 40 JKAB O=C(Nc1ccc(I)cc1F)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8900617 ZTQJUWVTRMDFAR-UHFFFAOYSA-N 476.072 6.249 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cc(Cl)ccc2C)cc1 9236983 LQKAELDPUDCTSE-FGZHOGPDSA-N 492.004 5.313 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Br)cc2)c(C)c1 9291869 KRBMJRBHSQASPG-UHFFFAOYSA-N 482.407 5.234 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(F)c1 9306302 HOGQALCXVLZLSM-UHFFFAOYSA-N 450.539 5.209 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2-c2ccc(C)cc2)cc1 9308910 PQZVHBKKXYPLOP-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)c1 9347936 MDSDSCAWMXDPDQ-HXUWFJFHSA-N 471.727 6.206 0 40 JKAB Cc1ccc(-c2nc3cccnc3s2)cc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 9403989 GVPNIARUEXXADE-UHFFFAOYSA-N 473.579 6.260 0 40 JKAB O=C(c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCCC[C@H]1c1cccnc1 9411079 QUPRROQJISWPRR-ZIFCJYIRSA-N 461.513 5.367 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc3c(c2)OCCO3)c(C(=O)c2ccccc2)c1 9434122 BHSOYKDNPGHXGS-UHFFFAOYSA-N 492.531 5.502 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 9614451 KLIJHRFSIQLFOP-RUZDIDTESA-N 461.359 5.064 0 40 JKAB O=C(CSc1ccc(-c2ccc(-n3ccnc3)cc2)nn1)Nc1ccccc1C(F)(F)F 9712889 DMCTUTNLBXQYMZ-UHFFFAOYSA-N 455.465 5.079 0 40 JKAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1-c1cccnc1 9713616 KIVNERVTEVIJNX-RLWLMLJZSA-N 497.668 6.413 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccc(CC)cc3c2=O)cc1 9855879 KEUVKJWWBFVZOP-UHFFFAOYSA-N 472.972 5.649 0 40 JKAB Cc1ccc(-c2nc(-c3cccnc3)sc2CC(=O)Nc2ccccc2N2CCOCC2)cc1 9884090 IXCCTOAOKDFWJA-UHFFFAOYSA-N 470.598 5.198 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(Cl)ccc2C)cc1Cl 10119216 WEHAUDOGMKUAOX-UHFFFAOYSA-N 453.325 6.052 0 40 JKAB O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 10218289 WOINUSZDXGEXED-UHFFFAOYSA-N 455.388 5.310 0 40 JKAB Cc1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1C 10339090 MTZLKPFXABXPGV-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1cc(Cl)ccc1Cl 12034007 MPYBUJZAEJFDFV-UHFFFAOYSA-N 479.360 5.526 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1OC[C@H]1CCCO1)C(c1ccccc1)c1ccccc1 12376009 KCABSBPIZCQDSF-OAQYLSRUSA-N 455.476 6.034 0 40 JKAB Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@H]3C)c(=O)[nH]c2c1 12470593 SIYPEUUINDWSSW-BCHFMIIMSA-N 468.605 5.177 0 40 JKAB C[C@H](Sc1nnc(C2CC2)n1C1CC1)c1nc2cc(Cl)ccc2n1Cc1ccccc1 12520089 BNQWTYSOWAAFOM-HNNXBMFYSA-N 450.011 6.395 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccc(Oc2ccccc2)cc1 12621502 MKWPVETUFHVJTK-UHFFFAOYSA-N 473.550 6.402 0 40 JKAB COc1cccc2c1O[C@]1(CCOC(C)(C)C1)N1N=C(c3ccc(Br)cc3)C[C@H]21 12661101 ADZFJINDIQVETQ-XXBNENTESA-N 457.368 5.287 0 40 JKAB biogenic COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2c(C)cc(C)cc2C)c1OC 13026065 PXMQAXWDEBPIFN-AREMUKBSSA-N 490.600 5.669 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13065068 OGWPLANFLBSNBT-RUZDIDTESA-N 470.621 5.076 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Oc3ccc(Cl)c(CC)c3)c2)cc1 13110261 MDGMWDNKCZOIBM-UHFFFAOYSA-N 488.005 5.654 0 40 JKAB C[C@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 13129037 QKWLMGRFCWNYCY-INIZCTEOSA-N 483.442 6.215 0 40 JKAB COc1cccc(-c2nnc(SCc3cc(C(C)=O)ccc3OC)n2-c2ccc(C)cc2)c1 13129556 OZDCFVIEMXOCFO-UHFFFAOYSA-N 459.571 5.755 0 40 JKAB C[C@H](NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2)c1ccccc1 13129865 OQPAROZLELRZHU-CSRGTXSUSA-N 468.578 5.817 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1Cl 13497732 HFRQJPFYMMTLKL-SANMLTNESA-N 497.060 5.782 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498434 CXVARYHWOFFZGD-VWLOTQADSA-N 474.609 5.185 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500701 CIEJFMFVQIGZQY-DEOSSOPVSA-N 472.637 5.430 0 40 JKAB Cc1nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c(=O)c1Cc1ccc(C(C)C)cc1 13611820 QGEPLMKDOVTGOM-UHFFFAOYSA-N 470.539 5.138 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 13778786 ARTLOQKLSBNWJP-QHAWAJNXSA-N 457.288 5.184 0 40 JKAB O=C(NCCc1nc2ccccc2n1CCCOc1ccc2ccccc2c1)C1CCCCC1 13828269 ICMWSZMRYNDRFD-UHFFFAOYSA-N 455.602 5.898 0 40 JKAB O=C(OCc1ccc(-c2ccc(Br)cc2)o1)c1cccc(I)c1 13895550 IRALPFVUTAOHDJ-UHFFFAOYSA-N 483.099 5.671 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1nnc(-c2cccc(Cl)c2)o1 14023067 BBYFDNWUAVNVPA-ZDUSSCGKSA-N 488.400 6.402 0 40 JKAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1 14023103 IXZQWXBCIZHIIG-HXUWFJFHSA-N 460.647 5.166 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(OC)c(OC)c1 14083506 RZQVKPRUYRATLL-UHFFFAOYSA-N 467.378 5.020 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CSc3nnc(-c4ccccc4Br)o3)c2)cs1 14199180 KOGIWTSLQSXSJJ-UHFFFAOYSA-N 487.404 5.662 0 40 JKAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1)c1nnc(-c2ccccc2)o1 14241417 XPXSXGWWSBBQKA-HNNXBMFYSA-N 466.994 6.458 0 40 JKAB COc1cc(C(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)cc(Cl)c1OCCC(C)C 16044004 JSMAJTLAIIXEPH-LJQANCHMSA-N 451.994 6.932 0 40 JKAB O=c1/c(=C\c2ccc(F)cc2)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 16524696 WMPGIFQPNXSAEQ-XSZPGNIMSA-N 472.972 5.111 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3c(F)cccc3F)c2-c2nc3ccccc3s2)C1 17297177 HVKIRKVEORCLPB-UHFFFAOYSA-N 499.564 6.070 0 40 JKAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 20150909 OJVKAKREKKHEBB-YRNVUSSQSA-N 468.336 6.966 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)sc2c1CCCC2 20220625 LNTGTWNYWTZWJY-UHFFFAOYSA-N 476.985 6.534 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)c2cccc(Cl)c2)cc1 20235429 CQIWVSUKHWQNEY-UHFFFAOYSA-N 497.060 5.325 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 20456871 NGOJITSSKXARPK-UHFFFAOYSA-N 454.617 5.759 0 40 JKAB CC(C)(C)c1ccc(/C=C/C(=O)NC2CCC(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)CC2)cc1 20468030 PSRBUANVLPJZOD-XHQRYOPUSA-N 486.700 6.552 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20493401 KSFQOSWYGXGTIH-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3cccc(OC)c3)CC2)N=C1c1ccc(OC)cc1 20578217 DYHPOGJFGPWIGI-UHFFFAOYSA-N 466.607 5.072 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CCCCC3)sc2n1)c1ccccc1 20583120 NTXFNPXDQOVHDC-UHFFFAOYSA-N 476.627 5.743 0 40 JKAB CCCCOc1ccc([C@H]2C(C(=O)OCC)=C(CCC)Nc3nc4ccccc4n32)cc1OC 20633489 BYTPORTVRPAZJO-VWLOTQADSA-N 463.578 5.856 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1ccccc1OCc1ccc(Cl)cc1 22110543 LNNZLIPERIWEIO-UHFFFAOYSA-N 452.967 5.592 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2ccccc2C)cc1 22409565 XBGGEHAKIPQTKO-UHFFFAOYSA-N 487.629 5.626 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2cc(C)cc(C)c2)cc1 22743699 NWOSEWGCYOLVBL-UHFFFAOYSA-N 486.395 6.399 0 40 JKAB CCc1nc2sc([C@@H](c3ccc(Cl)cc3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1 22854763 QWKPLXARSLEZNJ-HXUWFJFHSA-N 488.444 5.277 0 40 JKAB Cc1ccccc1NC(=S)N[C@H](C)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182410 FWTFCZVDZKIDBR-DVECYGJZSA-N 468.667 5.434 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2NC(=O)Nc2cc(C)ccc2OC)c(OC)c1 27232099 QHTDJDKTKVVONT-UHFFFAOYSA-N 458.518 5.518 0 40 JKAB CCc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccc(OC)cc2)CCCC3)cc1 27299640 QZTYTGFRRGVULW-UHFFFAOYSA-N 489.619 7.234 0 40 JKAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(Cl)s1)Nc1ccccc1C(F)(F)F 27515779 CMVXWNFIWYJCEY-UHFFFAOYSA-N 476.911 6.595 0 40 JKAB Cc1nc(NC(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)sc1-c1ccccn1 29612288 DKGDHOUSGBYBNB-UHFFFAOYSA-N 456.502 6.227 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F 32101234 YZYMLSFDAIPZHM-MLCYQJTMSA-N 481.685 5.302 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccccc1Cl 32712196 JVMJOFOOQSGQQV-QHCPKHFHSA-N 490.390 6.590 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(F)cc3)cc(OCC(=O)Nc3cccc(OC)c3)c2c1 32985878 HNXAGWBYLHQNAS-UHFFFAOYSA-N 474.488 5.244 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1)Nc1ccc(F)cc1 33000606 BHJCQMJDYYTDMT-UHFFFAOYSA-N 455.511 5.558 0 40 JKAB CCCOc1c(Br)cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1OC 33738175 LVZHWBDTGQCFLN-UHFFFAOYSA-N 483.358 5.953 0 40 JKAB Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cc(Cl)cc(Cl)c2)cc1 33787519 SALZJNDWYSGUDG-UHFFFAOYSA-N 481.379 6.025 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1Cl 33859500 SBLBYDWDGVXPSZ-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB Fc1ccc(COc2ccc(-c3nc4c(-c5ccc(Cl)cc5)cnn4c4c3CCCC4)cc2)cc1 35323924 IECSPJSJYQQJCT-UHFFFAOYSA-N 483.974 7.314 0 40 JKAB COc1cc(/C=C2/SC(Nc3ccc(C)cc3C)=NC2=O)ccc1OCc1ccc(Cl)cc1 35645597 ZYGWDEXETQYYQT-ZVHZXABRSA-N 479.001 6.627 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2nc(-c3ccc4c(c3)OCCO4)cc(C(F)(F)F)c12 36616829 JTZPQEZFNGZRSN-UHFFFAOYSA-N 459.855 5.898 0 40 JKAB Cc1ccc(-c2nc(N3CCCN(CCc4ccccn4)CC3)c3oc(-c4ccccc4)nc3n2)cc1 41154299 DFYUNKZZNJBIES-UHFFFAOYSA-N 490.611 5.410 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)cc2C)cc1 44849928 QSMDUQDGFWYNSN-NDEPHWFRSA-N 484.621 5.932 0 40 JKAB Cc1cc2nc(N)sc2c(C)c1NC(=O)COc1c(C)cc(Br)cc1Br 45890367 OOOHBYAWGTXOCK-UHFFFAOYSA-N 499.228 5.346 0 40 JKAB COc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(C)c(C)c4)cc3)cn2)cc1OC 49421790 WCSUPMMWWWCPLU-UHFFFAOYSA-N 484.556 5.070 0 40 JKAB COc1ccc(CN(Cc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)C2CC2)cc1 57358797 CTHBYMCZBVOAJD-UHFFFAOYSA-N 451.979 5.478 0 40 JKAB CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cc(Cl)ccc2Cl)=N1 62750978 XXZWOVVYOMLONP-UHFFFAOYSA-N 471.797 5.403 0 40 JKAB Cc1ccc(-c2csc(C(=O)Nc3ccc(Br)c(C)c3)c2-n2cccc2)cc1 64472582 UJEXCNUOVXRRNB-UHFFFAOYSA-N 451.389 6.837 0 40 JKAB CN(C(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)c1cccc(Cl)c1 67217707 SLARDKHRNKBOFD-UHFFFAOYSA-N 477.945 5.134 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c(-c3ccccc3)c[nH]c2c1=O 67239937 OXCJMKQXPGPPBJ-UHFFFAOYSA-N 497.020 5.585 0 40 JKAB Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)c3sc4cccc(F)c4c3C)cc2Cl)n1 68779116 BYLBRTHBHSUMKJ-HNNXBMFYSA-N 484.984 6.268 0 40 JKAB CCCCN(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72215016 FUEACLLCPBTWHG-QHCPKHFHSA-N 487.666 5.848 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)c2ccccc2)cc1C 100361581 BQNKEDDTNWAWLR-NSVAZKTRSA-N 493.559 5.540 0 40 JKAB O=C(COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3CC[C@H](C3)[C@H]12)Nc1ccc(Cl)cc1 100972425 BWWBGYHILIMMNK-QGQXQCMFSA-N 499.057 5.760 0 40 JKAB COC(=O)c1ccc([C@H]2C3=C(O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 101395767 JFVDYLMPWBCMSI-DCFHFQCYSA-N 482.536 6.026 0 40 JKAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102253749 VEOSFDITXYNHPO-KTYQWQPMSA-N 455.986 5.063 0 40 JKAB CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@]21C(=O)NC1CCCCC1 103009888 LBTBSRAMPLSCLN-RMUDUWAUSA-N 451.950 5.071 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c(C)c3cc2c1-c1ccccc1 103658524 SRPFLAWELYPLTR-PUZFROQSSA-N 487.552 5.373 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC 108019084 TWKNYPPTCFESLE-JFENUBAZSA-N 492.956 5.340 0 40 JKAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 108837157 LDDULYDQHBSECT-SELNLUPBSA-N 466.626 5.360 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(C)[C@H](O)C[C@H]1C 169748422 BEGONBGYCMTFIR-GCVSSMJTSA-N 458.727 5.966 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)[nH]1)Nc1ccc(Br)cc1 216050465 IUOLMJPSBGVOAZ-UHFFFAOYSA-N 458.168 5.272 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 222774993 RBPKQTZSKVBKAZ-AREMUKBSSA-N 481.011 5.434 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCc3ccc4ccccc4c3)cc2)S(C)(=O)=O)c1 222812016 UGWBSAVHWOFXRC-UHFFFAOYSA-N 472.610 5.353 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 223271775 DHDBATPRAJVBQN-NRFANRHFSA-N 459.373 5.079 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1C(C)C 223360292 BSROQVXDJKMDFF-QZTJIDSGSA-N 481.058 5.121 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 223406520 UAWLBZIMCDNRCF-IRPSRAIASA-N 470.657 5.709 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1C 223440027 UVHJHQWQXDONRI-LJQANCHMSA-N 463.043 5.177 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 223492316 NFKACAUZQDREJN-NRFANRHFSA-N 499.479 6.088 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1 223758845 CWDGWQIIQOKIFD-IBGZPJMESA-N 459.055 5.358 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(C)cc1 223890957 QWKRJAUEJNQKBS-SFHVURJKSA-N 477.468 5.183 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1 224227540 IEYPMUVCYUBTID-RUZDIDTESA-N 483.439 5.702 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2OC)cc1 224266559 QPALEVBFOQOZDE-UHFFFAOYSA-N 465.855 6.207 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)c1 224322790 VONRADJAOAKINY-UIOOFZCWSA-N 483.593 5.922 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224336632 MLBDZFMNDGDEOR-IBGZPJMESA-N 491.503 6.413 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 224341192 JPNSSQMTQFCJJT-SFHVURJKSA-N 479.448 5.685 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 224393652 OBNYVFCPJCXLOC-RUZDIDTESA-N 454.586 5.159 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 224446675 QMAZSFRKZPRYKJ-GOTSBHOMSA-N 484.383 6.965 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 224498143 BGHFITIQVBNUEQ-QHCPKHFHSA-N 486.678 5.271 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)cc1 224504114 WBEZJSWPJHEOHX-DNQXCXABSA-N 489.442 6.120 0 40 JKAB Fc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1 224504967 JAVGGCSDJOYNMR-DHIUTWEWSA-N 493.405 5.951 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224810675 HGYSEUXKXTVKMX-GDLZYMKVSA-N 486.656 5.627 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224863531 PCWXIQVFBCKFMD-HHHXNRCGSA-N 477.048 5.746 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 224875269 IKHZMAAWQKMTBO-AREMUKBSSA-N 499.482 6.659 0 40 JKAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)Nc1ccccc1Oc1ccccc1 224881329 IVYGEOQBVFRTPZ-UHFFFAOYSA-N 463.331 6.468 0 40 JKAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 225244770 NAWPDBIFLKQFGH-QFIPXVFZSA-N 488.993 5.324 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225345592 WNRBIPWLWSDRDV-ZIAGYGMSSA-N 490.258 6.175 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225424047 MBIAHDJXQOJURW-ROUUACIJSA-N 481.489 5.601 0 40 JKAB Cc1ccc(C)c(CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2Cc2ccccc2)c1 225543144 YMRHQWWGQMEJRX-UHFFFAOYSA-N 451.595 6.349 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 225612118 FEMHJEKHEDMAFN-XXBNENTESA-N 459.030 5.564 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 225632435 XQUXDWQTFMIDEF-HTAPYJJXSA-N 465.421 5.403 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 225667985 UTDWHMGZJNTLRD-DYESRHJHSA-N 465.421 5.403 0 40 JKAB Cc1ccc(NC(=S)NC2(CCc3ccccc3Cl)CCCC2)cc1N1CCCC1=O 225870317 NFOVRHCESVIVQI-UHFFFAOYSA-N 456.055 6.007 0 40 JKAB CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCCCc3ccc(F)cc3)n2)CC1 225968301 AYHTVBNTEHQDHU-FQEVSTJZSA-N 484.689 5.150 0 40 JKAB C[C@@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225970722 QZYWPKOJEOOSAN-JOCHJYFZSA-N 492.737 5.644 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)C1 225975831 GIIMYNLRZGKTAR-CALCHBBNSA-N 492.520 6.064 0 40 JKAB O=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2)Nc1ccccc1 238881770 BGPYFUTVJQCLFC-YQTLKADXSA-N 483.058 5.854 0 40 JKAB Cc1cc(O[C@H]2C[C@H](NC(=O)OC(C)(C)C)[C@@H](N(C)CCc3ccccc3)[C@@H]2O)cc(C(C)C)c1 257245354 IPCOHUXQNINHEX-GWMMUDDPSA-N 482.665 5.067 0 40 JKAB COc1ccccc1-c1cccc(CN2C[C@@H](c3ccc(F)c(F)c3)[C@@]3(CCCC(=O)N3)C2)c1 257278617 OCYFBPVQCYXDCH-NEKDWFFYSA-N 462.540 5.279 0 40 JKAB O=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]([C@H](Nc2cccc(F)c2)c2ccc(Cl)cc2)C1 257301056 RWUVYIGKTDVJLA-UBFVSLLYSA-N 468.956 5.652 0 40 JKAB Cc1cccc(-c2cccc([C@H]3CCCN(C(=O)c4ccccc4Cn4ccnc4C)C3)n2)c1 257316881 VHKCXVAOBPRSET-VWLOTQADSA-N 450.586 5.630 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3F)ccc2O1 257321627 WCKSCKOHQLVXCD-AREMUKBSSA-N 485.914 5.282 0 40 JKAB CC(C)c1ccc(CN(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2C(=O)O)cc1 257326072 WVRPTEKOFFWNOE-UHFFFAOYSA-N 451.950 5.769 0 40 JKAB Cc1ccc2[nH]c(C(=O)N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)c(-c3ccccc3)c2c1 257337123 YRMONGWNXGFHJW-UHFFFAOYSA-N 466.459 5.889 0 40 JKAB CCOC(=O)c1sc(NC(=O)CSc2ccc(Cl)cc2)c(C(=O)Nc2ccccc2)c1C 408526925 HZUNDMJKBOBABQ-UHFFFAOYSA-N 489.018 5.870 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(CSc2ccccc2)cc1 408577353 ZWLCSWCJLDTMOZ-UHFFFAOYSA-N 457.982 7.116 0 40 JKAB CSc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 408601045 DUTMHAPFMWXZGP-HXUWFJFHSA-N 495.453 5.244 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(c2ccccc2)c2ccccc2)cc1 408606574 KUYVKDPXEOTOBW-UHFFFAOYSA-N 456.567 5.315 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2cccc(Cl)c2C)cc1 408611134 SANKRIDIZVIOQJ-FQEVSTJZSA-N 485.049 5.290 0 40 JKAB COc1ccc(Cl)cc1/C=C(\Sc1nnc(-c2cc(Cl)ccc2OC)o1)C(=O)O 408633776 PFUZDFJYAORWEF-PXNMLYILSA-N 453.303 5.278 0 40 JKAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1ccc(Br)c(Cl)c1 408648055 CDOBPXSCDCDJTI-VUEDXXQZSA-N 490.781 5.129 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2ccc(C)c(Cl)c2)c1 408696015 UZEKUVHNUSSLSJ-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1 408739125 XXDCXRHHQOWHIF-NRFANRHFSA-N 462.575 5.223 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 409019140 VWQSYEZIDQQEMH-UHFFFAOYSA-N 482.389 5.436 0 40 JKAB Cc1cccc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1C 409028590 PQHOHHDFKDHYBP-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)Cc2ccc(Cl)cc2Cl)cc1 409061739 GZTBHZVPAMIEKE-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB COc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc(Cl)c1OCc1cccc(F)c1 409112264 FONHHEAXYUWPNR-UUYOSTAYSA-N 465.952 6.610 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2 409113176 IJANVEJCJGRNEY-UHFFFAOYSA-N 469.050 6.688 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409114164 CTQOSDKKESZUCO-ZYAQVELZSA-N 452.554 6.022 0 40 JKAB O=C1S[C@@H](Cc2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccc(Cl)cc1 409150011 YBBBIPLHJORXMX-QFIPXVFZSA-N 472.393 6.379 0 40 JKAB O=C(Nc1ccc(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1)c1ccccc1 409172411 HKKQBUCLPJRJCS-AREMUKBSSA-N 469.924 6.373 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Br)c1OCC 409225900 SKUQZUYFRXATEU-XDHOZWIPSA-N 490.375 5.166 0 40 JKAB CC(C)(C)c1ccc(OCCOc2cc(Br)ccc2-c2nc3ccccc3s2)cc1 409259478 ZVHSYFYLCHQMKN-UHFFFAOYSA-N 482.443 7.481 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCC(=O)O)Cc3cccc(F)c3)ccc2O1 585267780 QZRRNJRAHGLIPH-MHZLTWQESA-N 499.941 5.672 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)Cc2cc(Cl)c3c(c2)OCCCO3)Cc2ccccc21 643553203 BWWHVFQXXZQTEN-UHFFFAOYSA-N 485.024 5.390 0 40 JKAB CC(C)CC(=O)N1CCCN(C(C)C)CCN(C(=O)C2[C@H]3CCCC[C@H]23)Cc2ccc(Cl)cc21 643565790 NRDMSIXVSNIWDE-ZEQRLZLVSA-N 488.116 5.598 0 40 JKAB CCCn1nccc1C(=O)N1CCCCCCCN(CC)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643582555 KTHLVHDNQXLHAO-SQHAQQRYSA-N 494.680 5.552 0 40 JKAB CCN1CCCCCCCN(C(=O)CC(C)(C)C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583135 IUEKMIRBSZBPQL-NOZRDPDXSA-N 456.671 6.068 0 40 JKAB C[C@@]12C[C@@H](c3cc(Cl)ccc3O1)N(C(=O)c1ccc(F)cc1)C(=S)N2c1ccccc1 1775976935 FCTOIPMQMDNUDP-RDPSFJRHSA-N 452.938 5.966 0 40 JKAB CC1(C)CCC[C@](C)([C@@H]2CC[C@@]3(C)[C@@H]2[C@@H](O)C[C@@H]2[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@@]23C)O1 2061000715 PVLHOJXLNBFHDX-HXAYZCRUSA-N 460.743 6.741 0 40 JKAB O=C(CSc1nnc(C2CCCCC2)n1-c1ccccc1)Nc1ccccc1Br 648724 XRUBZBWNELIABY-UHFFFAOYSA-N 471.424 5.808 0 40 JKAB O=C(c1cncc(C(=O)N2CCC(Cc3ccccc3)CC2)c1)N1CCC(Cc2ccccc2)CC1 655665 MPCSDKWAQIDWNH-UHFFFAOYSA-N 481.640 5.271 0 40 JKAB CSc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 659126 APSXEALPWLXONI-IFXJQAMLSA-N 476.480 5.246 0 40 JKAB COc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)c4cccc(Cl)c4)ccc32)cc1OC 704131 NOHFYTQHQDDREX-UHFFFAOYSA-N 491.971 6.285 0 40 JKAB biogenic O=C(Nc1ccccc1Br)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 918720 MDKKNNOPYIXTLF-IUODEOHRSA-N 455.234 5.151 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)[C@H]1COc2ccccc2O1)c1cccc(F)c1 930994 YTKVZRCJBDQJEQ-ILBGXUMGSA-N 494.588 5.250 0 40 JKAB COC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 1331823 XYBFQOUYWYPVNZ-MHZLTWQESA-N 498.604 5.168 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)N5CCc6ccccc6C5)nnc4c23)C1 1339674 CESSLSMXTATHKV-OAHLLOKOSA-N 489.670 5.018 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccc(C)cc4)cc3NC(=O)C(F)(F)F)n2)cc1 1404450 IXOQHPXPFXOEOX-UHFFFAOYSA-N 458.465 5.481 0 40 JKAB CC(C)=C[C@@H]1[C@H](C(=O)N(Cc2ccco2)C2(C(=O)Nc3ccccc3C)CCCCC2)C1(C)C 1405373 DJAZFIUUQBLXNA-ILBGXUMGSA-N 462.634 6.497 0 40 JKAB CCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)C(F)(F)F)cc1OCC 1427062 ATMAXLRHQMILJJ-HXUWFJFHSA-N 495.538 5.512 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(C(F)(F)F)cc2)N2CCCCC2)c1C 1448868 MYTWWXZAYQJUII-NRFANRHFSA-N 462.537 6.804 0 40 JKAB COc1ccc([C@H]2SC(=S)N(Cc3ccc(Cl)cc3)N2Cc2ccc(Cl)cc2)cc1 1711905 ZYLXRAJPMPGRKL-JOCHJYFZSA-N 475.466 6.952 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)CCNC(=O)OCc3ccccc3)ccc12 2092689 SAGSYUNTMSGLDV-UHFFFAOYSA-N 485.536 5.223 0 40 JKAB biogenic CCCCCCSc1nnc2c(n1)O[C@@H](c1cccc(OC(C)=O)c1)N(C(C)=O)c1ccccc1-2 2104359 QWDVURMBWTYLKL-VWLOTQADSA-N 492.601 5.580 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C/c1cc(Br)ccc1OCc1ccc(F)cc1 2180109 DZPDRIFYFRXLAM-DEDYPNTBSA-N 452.279 5.512 0 40 JKAB COc1cc2nc(-c3ccccc3)nc(N3CCN(c4ccc(Cl)cc4)CC3)c2cc1OC 2311548 WBKTYFLLGJSXBU-UHFFFAOYSA-N 460.965 5.294 0 40 JKAB CCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1 2325933 PKMRRHKBUAZMCX-UHFFFAOYSA-N 492.576 5.423 0 40 JKAB CCCCN(Cc1ccccc1)C(=O)c1cc2c(=O)n3cccc(C)c3nc2n1Cc1ccccc1 2364714 MHYFKLSPZOOVEJ-UHFFFAOYSA-N 478.596 5.448 0 40 JKAB Clc1ccc(-c2nnc3c4cnn(-c5ccc(Cl)c(Cl)c5)c4ncn23)cc1Cl 2423039 OPAVPEWENZSHLY-UHFFFAOYSA-N 450.116 5.744 0 40 JKAB Cc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccc(Cl)cc2)cc1 2447517 CCLCASVWHRBPRA-UHFFFAOYSA-N 460.817 7.495 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3)Nc1ccccc1 2628148 ODEPZBHMQRPEDG-UHFFFAOYSA-N 465.575 5.196 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1Cl 2714896 ZKUQNXXCKLJREB-UHFFFAOYSA-N 468.944 6.390 0 40 JKAB COC(=O)c1ccc(CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(Cl)cc2)o1 2720940 ZCYAPOGCXSRKFI-UHFFFAOYSA-N 465.918 5.192 0 40 JKAB CCn1cc(-c2cc(C(=O)Nc3ncn(Cc4cccc(C(F)(F)F)c4)n3)c3ccccc3n2)cn1 2808238 ZUOTXQBOLQODFT-UHFFFAOYSA-N 491.477 5.029 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4Cl)cc3N2)cc1 3011662 QHUJRBDZBVFPTD-AEFFLSMTSA-N 450.848 5.458 0 40 JKAB O=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1)N1CC=C(c2ccccc2)CC1 3052002 WUKCBLSYDQLDJN-UHFFFAOYSA-N 488.012 5.316 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccccc2[C@H]2NN=C(c3cccc4ccccc34)S2)cc1 3096143 UKPYEPCVAXXFQA-VWLOTQADSA-N 460.580 5.613 0 40 JKAB Cc1c(C2=CCCCC2)c2ccccn2c1C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 3170855 MEUBQDQKCRLJMM-UHFFFAOYSA-N 451.595 7.145 0 40 JKAB O=C(OCc1nc2ccccc2s1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3260446 IINQTBTUMTYOMK-UHFFFAOYSA-N 484.986 5.058 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3nnc(SCc4ccccc4)s3)cccc2c1=O 3337066 VIHABOPKXTZWRR-UHFFFAOYSA-N 485.590 6.165 0 40 JKAB C[C@H](OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2 3366674 XCCBQCUBWZHJDO-AWEZNQCLSA-N 494.956 5.207 0 40 JKAB CC(=O)c1cc(Br)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 3436778 PERPYESHAKUPPD-UHFFFAOYSA-N 450.638 5.341 0 40 JKAB COc1cc(C(=O)Nc2c(C(C)C)cccc2C(C)C)ccc1OCC(=O)Nc1ccc(F)cc1 3449169 YAVFTCNRDCJKFB-UHFFFAOYSA-N 478.564 6.351 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc(=O)sc3c2)c(C)c1 3653805 GONWMOGRXCDVIH-UHFFFAOYSA-N 487.986 5.469 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(O)cc2)N1Cc1ccccc1Cl 3656104 VSFFRFMQJKCXHK-OAQYLSRUSA-N 452.293 5.551 0 40 JKAB COc1cc([C@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)ccc1OCc1ccccc1 3666011 QSTHKQPUJYVJLW-JOCHJYFZSA-N 475.595 5.710 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1 4122542 QGXGVJAGMLXQQE-UHFFFAOYSA-N 491.638 6.278 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1 6146950 UZYKDNIXSTVEKI-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB CCCc1nc2ccc(NC(=O)c3ccccc3F)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1 6510946 GCOOROHAQXFZQI-UHFFFAOYSA-N 491.566 6.456 0 40 JKAB CCCOc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 8385332 SWNOTZHREJXODG-QGZVFWFLSA-N 478.035 5.173 0 40 JKAB Clc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2ccc(Br)cc2)cc1 8398039 PLCURAQOSDCANS-OAQYLSRUSA-N 490.626 7.221 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(-c4ccc(Cl)cc4Cl)n3N)cs2)cc1OC 8644235 YKODCEFXNLAUCV-UHFFFAOYSA-N 494.429 5.399 0 40 JKAB Cc1ccccc1-n1c(-c2sc(Nc3ccccc3)nc2-c2ccccc2)nc2ccccc2c1=O 8715546 HSZBDYOXWPKWBP-UHFFFAOYSA-N 486.600 7.228 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2ccc(Br)cc2)n1-c1c(Cl)cccc1Cl 8738432 HFNKAOCLMWVONH-JLHYYAGUSA-N 472.169 6.625 0 40 JKAB CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(CC)cc3)c2=O)OCCO4)cc1 8756912 KKBJHVPRQCVVCA-UHFFFAOYSA-N 497.595 5.148 0 40 JKAB CCCOc1ccc(C(=O)[C@@H](CC[C@@H](CNCC)C(=O)c2ccc(OCCC)cc2)CNCC)cc1 8757118 CKJMLCBLCIPXFD-UIOOFZCWSA-N 496.692 5.561 0 40 JKAB Cc1cccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)nc3ccccc32)c1 8828269 BTHVSHIGZXGXPL-LJQANCHMSA-N 479.502 5.963 0 40 JKAB CCOP(=O)(OCC)c1nc(Cc2cccc3ccccc23)oc1NCc1cccnc1 8846277 KBCLKDKCLLIYRF-UHFFFAOYSA-N 451.463 5.317 0 40 JKAB CCc1cccc2c(C(=O)CSc3nnc([C@@H](C)N(C)C)n3-c3ccc(F)cc3)c[nH]c12 8900914 XFPPJEVAIXQAOP-OAHLLOKOSA-N 451.571 5.048 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9046648 YMGAYBZOQGQJQH-LITSAYRRSA-N 456.586 6.897 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)c(Cl)c1 9064951 ZABZONNBYYBPHY-UHFFFAOYSA-N 457.342 5.632 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccccc1Cl 9086084 DTEDWYRLHJRNIE-JOCHJYFZSA-N 450.007 5.962 0 40 JKAB Cc1cc2oc(=O)cc(CSCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)c2cc1C(C)C 9119549 UDCVYEHHPXUUCN-UHFFFAOYSA-N 475.614 5.899 0 40 JKAB CSCc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)c(C)c2)o1 9127923 HNTWGVLAKYFHSC-UHFFFAOYSA-N 495.420 5.267 0 40 JKAB CCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1 9142237 RGUAZRAMGYQKSC-UHFFFAOYSA-N 473.598 5.821 0 40 JKAB CC1(C)SC(=S)N(NC(=O)Nc2cccc3ccccc23)[C@@H]1N(O)C(=O)NC1CCCCC1 9144985 LDNTWEQVICVQQW-LJQANCHMSA-N 487.651 5.048 0 40 JKAB O=C(Nc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2s1)[C@@H]1CC(=O)N(Cc2ccco2)C1 9245222 GBUVBZPUTQCRGS-LLVKDONJSA-N 492.504 5.019 0 40 JKAB Fc1ccccc1OCc1nnc(SCc2nnc(-c3cccs3)o2)n1-c1ccccc1 9283243 LLFSPKZCNSELSR-UHFFFAOYSA-N 465.535 5.389 0 40 JKAB Cc1cc2oc(=O)cc(CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)c2cc1Cl 9284411 FTLWFIPJMPMAFK-SFHVURJKSA-N 485.968 5.624 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)cc1 9307474 CBAMNGMNSQURMX-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)c2ccccc2SCC(=O)N(C)C2CCCCC2)c(C)c1 9351964 GKYQHLFNDPZWHM-UHFFFAOYSA-N 482.646 5.291 0 40 JKAB Clc1ccc(/C=C/C2=Nc3ccccc3N[C@@H](c3ccc(Cl)cc3Cl)C2)c(Cl)c1 9358796 HLKSNPOOTUAGTJ-MFJULSPGSA-N 462.207 8.643 0 40 JKAB C[C@@H](Nc1nc(-c2cccnc2)nc2sc3c(c12)CCC3)c1nc2ccccc2n1C(F)F 9366932 YPOWFSCZXNZFIN-CYBMUJFWSA-N 462.529 6.160 0 40 JKAB O=S(=O)(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(F)cc1 9367630 OOVQDQWVRMSTIH-NRFANRHFSA-N 459.340 5.128 0 40 JKAB CCCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(C(F)(F)F)cc1 9390893 UTNFMMRZAYVGQD-UHFFFAOYSA-N 492.611 6.011 0 40 JKAB CCn1cc(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(C)cc2)c2ccccc21 9391780 DDBFBFXOZIDPIH-HHHXNRCGSA-N 483.637 6.448 0 40 JKAB COc1ccccc1-n1c(/C=C/c2ccc(C)cc2)nc2ccc(I)cc2c1=O 9428240 NGHJRZZCAOXBKJ-SDNWHVSQSA-N 494.332 5.478 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)c3ccc(Cl)s3)n2C2CCCCC2)c1 9469606 FJYHRAANXMBDBC-UHFFFAOYSA-N 477.055 6.094 0 40 JKAB CCCSc1nc(SCC(=O)Nc2ccc(Cl)cc2)c2c3c(sc2n1)COC(C)(C)C3 9470657 YPKBDHLUZRLFDR-UHFFFAOYSA-N 494.107 6.429 0 40 JKAB COc1ccc(C(C)=O)cc1Cn1cnc2cc(-c3ccc(Br)cc3)sc2c1=O 9478421 RGTXLPPAICVOFM-UHFFFAOYSA-N 469.360 5.147 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2C2CCCCC2)cc1OC 9507952 RCVZOXDDGFZLJK-UHFFFAOYSA-N 452.580 5.198 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc(C)c3C)c3cc(C)ccc3n2)cc1 9581371 NBVFEAYSGKDDLA-UHFFFAOYSA-N 454.526 5.631 0 40 JKAB COC(=O)c1c(SCc2ccc(F)cc2)nc2ccccc2c1OCc1ccc(C)cc1C 9640318 BBLSYAZMWLAFJF-UHFFFAOYSA-N 461.558 6.649 0 40 JKAB CCC(=O)N(c1nnc(S[C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)s1)C1CC1 9711961 BWOJVQPGFSZRFC-FQEVSTJZSA-N 452.605 5.224 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCC(c2nc3ccccc3s2)CC1 9783133 IIRLDCAXIJJILV-UHFFFAOYSA-N 493.633 5.527 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 9833662 AXUVWUSEXMAJEZ-UHFFFAOYSA-N 471.022 5.349 0 40 JKAB COc1cccc(NCc2nnc(SCc3csc(-c4ccsc4)n3)n2C2CCCCC2)c1 9883352 YRQQYAFUKGLVSM-UHFFFAOYSA-N 497.715 6.881 0 40 JKAB COc1ccccc1NC(=O)c1sc2nc(-c3ccc(C)cc3)cc(-c3ccco3)c2c1N 9910435 VSQIFOIAKOFHEM-UHFFFAOYSA-N 455.539 6.375 0 40 JKAB COCCCn1c(C)cc(C(=O)COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)c1C 9964026 FTTUYGZIIRSFTO-PXLXIMEGSA-N 455.551 5.309 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128694 DLVQVAXITJYIAR-LJQANCHMSA-N 483.804 5.175 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3ccc(C(=O)Nc4ccccc4)cc3)C2=O)cc1OC 10212887 MJIDESQXWLNDNK-HZHRSRAPSA-N 474.538 5.193 0 40 JKAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(Br)cc2F)cc1 11115852 ZCJIEJAABVXEPG-VQTJNVASSA-N 476.371 5.105 0 40 JKAB CCOc1cc([C@H]2S[C@H](Cc3ccccc3Cl)C(=O)N2c2ccccc2)ccc1OC 12274172 SXOPTBOGDXLQDG-ILBGXUMGSA-N 453.991 6.137 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCc4ccccc4C3)n2Cc2ccccc2)cc1 12619188 QNSZHSWHOUUQRO-UHFFFAOYSA-N 496.680 5.968 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3cc2OCc2c(C)noc2C)cc1Cl 12738785 LRRVSFCBJIJSGB-UHFFFAOYSA-N 463.921 5.888 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)c3oc4ccccc4c3COc3ccccc3)c2C)cc1 12762741 BJUAPAFYUJZTOF-UHFFFAOYSA-N 451.526 6.375 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3cccc(Br)c3)o2)c2ccccc2S1 12792579 MVEUCSPMMWCYSM-CYBMUJFWSA-N 476.421 5.509 0 40 JKAB C[C@@H](OC(=O)/C=C/c1cccc2cccnc12)C(=O)Nc1ccc(OCc2ccccc2)cc1 12823356 WQWTUTBZOSPHME-KEWOFRHOSA-N 452.510 5.397 0 40 JKAB O=C(Nc1ccc2c(c1)CCC2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 12847025 PLZSNHMKRAWKRQ-DYESRHJHSA-N 470.451 5.013 0 40 JKAB CCOc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc(Br)c1OC 12934113 OJVDPWNGJNMAFF-CQSZACIVSA-N 475.408 5.486 0 40 JKAB Cc1ccc(CSc2nc3c(c(Oc4cc(Cl)c(Cl)cc4Cl)n2)CCCC3)cc1 12954802 OQPGMJCWEAQRIT-UHFFFAOYSA-N 465.833 7.709 0 40 JKAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c1C 13030183 OPVFNEDLEJVQNB-NDEPHWFRSA-N 499.590 5.021 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc(Cl)c(Cl)c4)c23)C1 13037948 HLPMVKTYCZPJRF-CYBMUJFWSA-N 464.418 5.747 0 40 JKAB Cc1cc(Br)cc(Cl)c1OC(=O)[C@@H](NC(=O)c1c(F)cccc1F)C(C)C 13042514 MGWUFYQJTMQCRY-INIZCTEOSA-N 460.702 5.049 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 13065025 WUEJJMHSDSEREO-QHCPKHFHSA-N 464.658 5.563 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13065210 DJPVWYMMIHLOOM-HHHXNRCGSA-N 498.675 5.833 0 40 JKAB C[C@H]1CSC(N(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c2ccc(Cl)cc2)=N1 13100425 ZMXQBWFXTFOQLX-INIZCTEOSA-N 474.973 5.177 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 13498071 COAHMIJRCUJRPB-RUZDIDTESA-N 468.569 5.398 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1 13498245 FMROPZMGAOICAF-RUZDIDTESA-N 450.579 5.571 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13498458 KEZQCYPYBNSPQO-SANMLTNESA-N 486.664 5.540 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C3(c4nnnn4C4CCCC4)CCCC3)cc2c1 13501227 MGSWDYUPSBMAHD-UHFFFAOYSA-N 488.661 5.471 0 40 JKAB COc1cc(C(=O)OCC(=O)N[C@@H](C)CCc2ccccc2)ccc1OCc1ccccc1Cl 13525235 PVEYPHMBNNCEQN-IBGZPJMESA-N 481.976 5.222 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccc(F)cc3F)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609976 VKAVSTNOGAIZEI-UHFFFAOYSA-N 486.565 5.955 0 40 JKAB Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(N4CCCC4)nc3c2c2c1COC(C)(C)C2 13811725 LEPGCUICLTXLLW-UHFFFAOYSA-N 481.021 5.409 0 40 JKAB Cc1ccc2cccc(NC(=S)NC(=O)/C=C/c3ccc(-c4cccc(Cl)c4Cl)o3)c2n1 13946220 JUHAKRUNKBTSIH-ACCUITESSA-N 482.392 6.636 0 40 JKAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CN1CCC(c2nc3ccccc3o2)CC1 14138621 WTFCBENJGGIOJQ-UHFFFAOYSA-N 493.995 5.148 0 40 JKAB CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)cc1Cl 14278582 VXIBWQCKJYEZOM-UHFFFAOYSA-N 492.023 6.188 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(N2CCCCC2)c(Cl)c1 14278915 BSSCSAQAGWWEOH-RMKNXTFCSA-N 475.803 7.549 0 40 JKAB CC(/C=C1\S[C@]2(NC1=O)Oc1ccccc1[C@H]1CC(c3ccccc3)=NN12)=C\c1ccccc1 14904592 GFHBDGMTSVGDQD-KGBWMGMRSA-N 465.578 5.692 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)o1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 15277570 BTQLNPHTPBBKJS-UHFFFAOYSA-N 499.474 5.134 0 40 JKAB O=C(CS(=O)(=O)c1ccccc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2 16048001 KSTWJUUSJFOPNY-UHFFFAOYSA-N 468.625 5.316 0 40 JKAB Cc1ccc(-n2nnnc2-c2cnn(-c3cccc(Cl)c3)c2-c2ccc(C(F)(F)F)cc2)cc1 16311672 DYZBHONPPFDZAJ-UHFFFAOYSA-N 480.881 6.163 0 40 JKAB CC(C)(NC(=O)Nc1ccc(F)cc1)c1cccc(C(C)(C)NC(=O)Nc2ccc(F)cc2)c1 16323390 NTRPSWVNJDMBGG-UHFFFAOYSA-N 466.532 6.078 0 40 JKAB O=C(CSc1ncc(-c2nnnn2-c2ccccc2)c(-c2ccc(F)c(F)c2)n1)c1ccccc1 16476602 JXJTUBNHKVMVGN-UHFFFAOYSA-N 486.507 5.040 0 40 JKAB Cc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc32)cc1 16957271 ZLPDZLAFZCPMPF-UHFFFAOYSA-N 481.880 7.874 0 40 JKAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)N1Cc1ccccc1 17823021 GHNHHSUJFYEXIG-FKBYEOEOSA-N 486.877 5.406 0 40 JKAB CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 17967218 RHKJBKFWHYYCKC-PFBJBMPXSA-N 486.568 5.315 0 40 JKAB CCCC[C@H](C(=O)Nc1ccccc1Cl)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18189535 XOTFFIWDOBKWQA-YPDFRVAJSA-N 499.010 5.730 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)sc2c1 20411571 OFHUCEKGDUVXMZ-UHFFFAOYSA-N 482.414 5.687 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c(C)c1 20451954 SMVPQYDTEXJMIQ-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](CC(C)C)c3ccccc3)ccc2Cl)cc1C 20456144 POTNSEDBERTUOY-DEOSSOPVSA-N 485.049 6.275 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCC(c3nc4ccccc4s3)CC2)o1 20688450 YULDXBIZLIJKDB-UHFFFAOYSA-N 457.559 5.689 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 20767185 MDRJDQUQVAWBHC-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C 21353751 FDZNYWRALBAIEJ-UHFFFAOYSA-N 484.521 5.341 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)CCC)CC2)cc1 21578120 BPJWVUMLWOLHOP-UHFFFAOYSA-N 458.002 5.220 0 40 JKAB CCCc1ccc(OCC(=O)Nc2scc(-c3cccs3)c2C(=O)OC)c(Br)c1 21785491 ZKSYEOYDIUMQQO-UHFFFAOYSA-N 494.432 5.996 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccccc1 22523425 MHEJBUZGTHNONO-LITSAYRRSA-N 472.654 6.021 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3nc4c(Cl)c(Cl)ccc4s3)o2)cc1Cl 22572864 RQHPIBCZSGBNMI-WEVVVXLNSA-N 463.773 7.477 0 40 JKAB NC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)CC1 22667587 OSAMROXHFNWRLI-UHFFFAOYSA-N 496.636 5.022 0 40 JKAB S=C(Nc1cc(Cl)ccc1Oc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22739040 MPQSDOUBHYFYAM-UHFFFAOYSA-N 482.005 5.376 0 40 JKAB COc1ccc(NC(=O)c2ccc(Nc3cc(-c4ccccc4)c4cc(Cl)ccc4n3)cc2)cc1 23055303 YPVRLYGZJKEMOQ-UHFFFAOYSA-N 479.967 7.560 0 40 JKAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N(Cc1ccco1)Cc1cccs1 24459005 FMSGTTVZHHKPGD-UHFFFAOYSA-N 470.547 5.124 0 40 JKAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccccc1Oc1ccccc1 24608078 BMIYLKCKJVBEHY-UHFFFAOYSA-N 474.513 5.432 0 40 JKAB COCCn1c(C)cc(C(=O)COC(=O)c2ccccc2OCc2ccccc2Cl)c1C 25390667 BVVZVODKVOQABB-UHFFFAOYSA-N 455.938 5.023 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1C(=O)N1CCCCC1 26116612 RJEUFPXARBHAJC-UHFFFAOYSA-N 459.420 5.142 0 40 JKAB CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21 26892494 USGKHYXJISAYPE-TYOAQRMGSA-N 467.581 5.885 0 40 JKAB in-vitro O=C1CN(C(=O)c2ccccc2C(F)(F)F)[C@@H](c2ccc(F)cc2)c2ccc(Cl)cc2N1 28048117 VBJABPLTISRDRT-NRFANRHFSA-N 462.830 5.682 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 32127302 QKVADIVJEAHHGV-GXDHUFHOSA-N 499.364 7.071 0 40 JKAB CN(Cc1cccc(NC(=O)c2ccccc2OCc2cn3ccccc3n2)c1)C(=O)OC(C)(C)C 32912899 OGINZQQZXBMLNE-UHFFFAOYSA-N 486.572 5.533 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4C)cc3s2)c1 33000805 KZEGJQVRNIUEFF-UHFFFAOYSA-N 491.638 5.970 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2nc(S[C@@H](C)C(=O)Nc3ccccc3C)cc(C)c2c1 33087784 MXCNRFLOMICPSM-SFHVURJKSA-N 471.648 5.001 0 40 JKAB O=C(NCCc1ccc(Cl)cc1)c1sc(=S)n2c1nc(O)c1ccc(Cl)cc12 33251382 DPARHHRXBXZNFS-UHFFFAOYSA-N 450.372 5.263 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(OCC)c(OCC)cc1Br 33613217 LWMTXXXQPBSCLS-SFHVURJKSA-N 467.385 5.014 0 40 JKAB CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 33737260 AQERJPYPGPFUKB-SNVBAGLBSA-N 453.416 6.554 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 34245227 PPVBMJIAJXVQFX-UHFFFAOYSA-N 461.609 5.893 0 40 JKAB in-vivo COc1ccc(NC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)S2)c(OC)c1 35042748 UVEXVFPCPAFDRV-YDZHTSKRSA-N 480.973 6.019 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1 39723892 XPBAYHMOYUMIPP-UHFFFAOYSA-N 460.795 6.052 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)n1Cc1ccccc1 40159129 GRABIDXIQBMKON-NRFANRHFSA-N 494.620 6.681 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3nc(C)cs3)n2-c2ccc(Cl)cc2)cc1 44087533 SVTDILJYKPMIOK-UHFFFAOYSA-N 471.007 5.697 0 40 JKAB CC(C)=CCC[C@H](C(=O)O)[C@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 45245146 XLPAINGDLCDYQV-DXXDIINSSA-N 454.695 7.752 0 40 JKAB biogenic,in-vitro CC(C)(C)NC(=O)c1sc2c(NC(=O)c3cccc(Br)c3)cccc2c1Cl 57313448 BAGNZJIREMUIDA-UHFFFAOYSA-N 465.800 6.098 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5nsnc5c4)ccc3o2)c(C)c1 57315802 VDJAWMSDIAFNDJ-UHFFFAOYSA-N 459.556 5.243 0 40 JKAB Cc1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)c(C)c1 57486260 YSOMVQHLRGPMID-UHFFFAOYSA-N 455.583 5.394 0 40 JKAB CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2 58278404 NVPGINDJEOSRHL-UHFFFAOYSA-N 474.582 5.604 0 40 JKAB CC[C@@H](Sc1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1)C(=O)Nc1ccccc1OC 67335224 MIMNEVNWMAUCPO-OAQYLSRUSA-N 495.626 5.033 0 40 JKAB Cc1ccc(-c2nc(-c3ccc(-n4nncc4C4C5CC6CC(C5)CC4C6)cc3)cs2)cc1 69511216 WHSOYSDCFOOKAO-UHFFFAOYSA-N 452.627 6.906 0 40 JKAB C/C(=C/CC[C@H](C)[C@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(=O)O 71404285 HQRDPIWOOJDSNU-PQXGFECMSA-N 469.710 7.869 0 40 JKAB biogenic,in-vitro CCc1c(Br)c(N)c(Br)c2nc(-c3cncc(Br)c3)oc12 73642752 PPIYJSNOHSCVAV-UHFFFAOYSA-N 475.966 5.322 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1ccccc1F 101493421 DUUSGSXXPDBQLV-JPZYQRIQSA-N 482.599 7.956 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1cccs1 102877456 FDINHHGBYBYBDZ-WRONEBCDSA-N 488.628 8.018 0 40 JKAB COC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1cccc(F)c1 107915636 CIYZHGMJYYBIGT-XZOQPEGZSA-N 455.327 5.277 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1Cc1ccc(F)cc1Cl 205697644 WDMJVBWJRMGHEE-DJKKODMXSA-N 482.747 7.282 0 40 JKAB CC(C)c1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc1 214180261 GBPVDZIWAYDZMU-PCLIKHOPSA-N 486.593 6.064 0 40 JKAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O 215184949 YADBUHGDTWTVLR-ZVBGSRNCSA-N 453.903 5.467 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(OCCSc2ccccc2)cc1 216294396 VDKFZIUYCUOIOB-UHFFFAOYSA-N 488.008 6.994 0 40 JKAB Cc1c(CCC(=O)NC[C@H]2CC[C@@H](C(=O)O)CC2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 217471957 ALCRLVQDCOUCDC-IYARVYRRSA-N 481.589 5.393 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222546986 FKSWCRRKGAASRE-MHZLTWQESA-N 493.047 5.440 0 40 JKAB C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 222724952 WMNNZTUWWASEAD-GOSISDBHSA-N 471.384 5.106 0 40 JKAB Cc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222779891 YZYFPCDIRQLIIL-LJQANCHMSA-N 461.071 5.853 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 222823101 OPZQOHGZBDSILA-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222887534 LNGCTNPSIBHIKE-NDEPHWFRSA-N 472.629 5.549 0 40 JKAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 222939602 ZIWRRKKPIKJETF-SFTDATJTSA-N 474.399 5.872 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC(C)C)o2)c(Br)c1 222940049 CPIOCDVPICTBNK-VXKWHMMOSA-N 470.436 6.041 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223191353 WHACCAMQNOSHJU-OAHLLOKOSA-N 455.813 5.523 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 223368797 ZGAZZBARQFZSDI-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB COc1ccc(CCNC(=O)[C@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)C(C)C)cc1 223418664 IJSLSANYFPLEML-SANMLTNESA-N 479.020 5.433 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223438441 VWFHNSHKHFINOQ-JWQCQUIFSA-N 485.565 5.221 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 223651784 HYFKHEAGHWAXFQ-NEKDWFFYSA-N 491.075 6.054 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223776165 RFTSVAPMUXAUKJ-DNQXCXABSA-N 471.538 5.226 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223834161 FEOPWZLGZCZZSD-JWQCQUIFSA-N 485.565 5.616 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1NC(=O)C(C)C 223878329 PMOIVSXADIHBGY-UHFFFAOYSA-N 477.833 5.220 0 40 JKAB Cc1ccccc1Nc1ccc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)cn1 224023944 PKAFZHWHKDQJHS-UHFFFAOYSA-N 467.038 5.822 0 40 JKAB COc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 224073473 OSPZOUCLFCAICA-LJQANCHMSA-N 489.081 5.697 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 224140331 BGGBCTOUPPTATK-NDEPHWFRSA-N 472.629 5.320 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 224141791 ZRXUOLCHFHZKLY-NDEPHWFRSA-N 456.630 5.321 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)cc1 224277121 HBRKDXZLNLIGOI-UIOOFZCWSA-N 454.599 5.675 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4ccc(C)c(C)c4)c3)ccc2s1 224297255 XLLVVKSQABLJGY-UHFFFAOYSA-N 475.566 6.145 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)c1 224318419 MKIWYSXSJIYKKQ-FTJBHMTQSA-N 474.029 7.097 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccc2ccccc2c1 224318981 XNMHYKCMJVGGCD-UHFFFAOYSA-N 475.544 7.472 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224319500 BASUZPJMPYTETN-SANMLTNESA-N 493.047 5.582 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 224375242 OPBGQYQQKIQZCN-HNNXBMFYSA-N 471.812 5.215 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224391201 FRKBKCVQYDYPHH-FQEVSTJZSA-N 471.425 5.309 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 224421878 TVIRTVLVDGQINR-CQSZACIVSA-N 490.258 6.032 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3C)cc2)s1 224658420 ZCFSABVVINLXNW-JWQCQUIFSA-N 457.624 6.729 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1 224728561 JCQURYNEFBUMGS-GOSISDBHSA-N 477.468 5.014 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 224976772 AOQHBIMWTRVZQU-MHZLTWQESA-N 492.660 5.614 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 225127788 QYKJFMYNVXFKPZ-SANMLTNESA-N 478.677 5.928 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225127833 CYIZEIGJWRKYII-RUZDIDTESA-N 485.628 5.222 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(F)cccc1Cl 225170438 WFOSIRVSDKIQAX-INIZCTEOSA-N 468.997 5.185 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 225189332 QUKIORPXEVRIHU-QHCPKHFHSA-N 477.045 5.828 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225282075 HYYKZSLTFLKWRA-KGLIPLIRSA-N 490.258 6.175 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 225323334 NIMYNJKQBIMYRX-AREMUKBSSA-N 482.690 5.493 0 40 JKAB C[C@@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1 225580388 SITDYVPBGIQWAX-OAQYLSRUSA-N 471.041 5.670 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 225639075 MBSSXJBGRLALMX-AUSIDOKSSA-N 461.071 5.604 0 40 JKAB Cc1cccc([C@@H](NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c2ccccc2)c1 225717432 ZJDDQWXTUWNILE-QHCPKHFHSA-N 452.601 5.020 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CN3CCC[C@H]3Cc3c(C(=O)O)sc4ccccc34)c2)cs1 257218544 DDMZHZYORYXJGR-IBGZPJMESA-N 491.638 5.677 0 40 JKAB COc1ccc(CCNCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3nc2Cl)cc1OC 257235086 GWJRDODEGSKBGR-UHFFFAOYSA-N 479.024 5.721 0 40 JKAB COc1ccc(C[C@H]2CCC[C@@H]3CN(C(=O)C4(C)CCN(C(=O)c5ccccc5)CC4)C[C@@H]32)cc1 257327049 WZRJSANSLRKPBO-RGSZASNESA-N 474.645 5.055 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1C 260932920 NJAWDBYVDFVSIK-QUCCMNQESA-N 497.488 5.338 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 408547672 LDCDHPDJFYPFBY-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2)cc1NC(=O)c1ccc(Cl)cc1Cl 408556718 JHHUZWLLKWZXDV-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB Cc1ccccc1NC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Cl)ccc21 408580034 PQKGENUTLYXZRW-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)NC(c2ccccc2)c2ccccc2)cc1)c1ccccc1 408582336 CKTMQZRESNEEMB-QHCPKHFHSA-N 498.648 5.565 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 408607471 MOKRHRVRHMTRPF-UHFFFAOYSA-N 466.559 5.005 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1C 408647092 RVJWEBPIEBKXNH-GFCCVEGCSA-N 475.166 5.322 0 40 JKAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Oc2ccccc2)cc1 408659490 JVLPEVDGEZGSDJ-UHFFFAOYSA-N 487.339 5.686 0 40 JKAB O=C(COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1Cl 408662429 IFDPAOLIPNUFGY-UHFFFAOYSA-N 471.340 5.620 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1 408673440 SEMZXFQFLBZYEJ-UHFFFAOYSA-N 469.722 5.464 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(NC(=O)c4ccccc4)c3)C(=O)[C@H]2C1 408675694 BPFUPSJBRBMKJQ-VWNXMTODSA-N 479.536 5.037 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2ccc(C)c(C)c2)cc1 408693654 BMRDWNSSVPHKRX-UHFFFAOYSA-N 474.564 6.904 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccccc2F)nc1-c1ccc(Br)cc1 408698556 OBDKPQJFHLFKFM-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB C[C@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408925145 KANABYHDZTUHGD-HNNXBMFYSA-N 491.432 5.369 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)cc1 408986790 PIZUJGRJLMWAIF-PMACEKPBSA-N 464.656 6.566 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)N2C(c3ccc(-c4ccccc4)cc3)=CSC2=N1 408989692 LIRYMAIGWNLPHE-PMERELPUSA-N 499.639 7.724 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@H](Cc2ccccc2)NC(=O)Oc2ccccc2)cc1C 408997720 HCBHGKPBBNTBHA-QFIPXVFZSA-N 467.363 5.404 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccccc1 409003985 NECSQTUAGFJOHZ-MOSHPQCFSA-N 477.900 5.311 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2)C(=O)O1 409004292 PEWUVBDQCKUNDW-HAHDFKILSA-N 489.955 6.210 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1cccc(F)c1 409079675 LUBRMIWUWVSDTE-STZFKDTASA-N 454.567 5.194 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)cc2Cl)cc1C 409108971 ZAJWJDRCNVBCSO-UHFFFAOYSA-N 454.426 7.074 0 40 JKAB O=C(O[C@@H](C(=O)c1ccc(Cl)cc1)c1ccccc1)c1cc(-c2cccs2)nc2ccccc12 409175728 BFDOVCQLFXLGHW-HHHXNRCGSA-N 483.976 7.398 0 40 JKAB CC(C)c1cc(I)ccc1NC(=O)CSc1ccc(Br)cc1 409182089 IPLZWPSIRCQTLY-UHFFFAOYSA-N 490.204 5.908 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1Cl 409195623 RGDSPFQFLLITCF-HYARGMPZSA-N 462.933 5.411 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OCC)c2)C1=O 409243935 ZFSOHFFBSWYNOX-XDHOZWIPSA-N 466.386 6.417 0 40 JKAB O=C1Oc2ccc3ccccc3c2C2=C[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]12 409336173 SREDWXRFEGOQLV-XHEWTTNRSA-N 471.512 5.362 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2CC)cc1 409356428 GPTKIGNJDORLKX-UHFFFAOYSA-N 489.439 5.241 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 409377638 JNJZRULXJPHNRD-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl 409393768 XVOYFYGHTGCNSM-UHFFFAOYSA-N 491.396 5.071 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1S(=O)(=O)Nc1ccccc1 409412420 WNVPOPLHIWGLRA-UHFFFAOYSA-N 488.634 6.340 0 40 JKAB CCOc1ccc(Nc2cc(Nc3ccc(OCC)cc3)n(C(=O)c3cccc(F)c3)n2)cc1 575442838 GAUAWNPIPRKAKG-UHFFFAOYSA-N 460.509 5.995 0 40 JKAB C[C@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccccc3)ccc2O1 585266488 DFHTYXAHWJHPDP-MHZLTWQESA-N 481.951 5.533 0 40 JKAB COc1ccccc1CCCC(=O)N1Cc2ccccc2NCC[C@H]2CC[C@@H](C1)N2CCC(C)C 643567381 FATVWBUPPUUZPI-SXOMAYOGSA-N 477.693 5.741 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3ccc4ccccc43)Cc3ccccc31)N2CC 643577744 FQKJCADDHRFUBL-FTJBHMTQSA-N 486.660 5.060 0 40 JKAB CCN1CCCCCCN(C(=O)C2CCC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643582786 ALBOHQUFCLOIAP-VWLOTQADSA-N 462.634 5.342 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)c1 669694668 MUQGVIYRLWMHOD-UHFFFAOYSA-N 455.992 5.394 0 40 JKAB O=Cc1cc(C=O)cc(-c2cc(-c3cc(C=O)cc(C=O)c3)cc(-c3cc(C=O)cc(C=O)c3)c2)c1 2237365263 BHIXLVGMLIPNMJ-UHFFFAOYSA-N 474.468 5.563 0 40 JKAB COC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 868939 RGEHHQNQWXRNCB-UHFFFAOYSA-N 468.478 5.428 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@@H](C)c3ccccc3)cc2c1 875197 AEZKWIAYRQIKNN-IBGZPJMESA-N 499.636 5.457 0 40 JKAB Cc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCCC2)c(C)c1 891161 PUMSQMCHTQBMIE-UHFFFAOYSA-N 477.630 5.448 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC3CCCCC3)cc2c1 1224473 PDLFZBPSVQUWJU-UHFFFAOYSA-N 477.630 5.029 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1Cc1ccc(F)cc1)Nc1ccc(Cl)cc1 1421150 DOTUIFSNQVTYBQ-NRFANRHFSA-N 485.943 5.149 0 40 JKAB CCN(CC)Cc1cc(Nc2nc(NC3CCC(N(C)C)CC3)c3ccccc3n2)ccc1OC 1702358 LIEVNPIITNTMRV-UHFFFAOYSA-N 476.669 5.509 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(OC)c(Cl)c4)c3)nc2c1 1837957 CLJHHIVDJWVMKY-AWEZNQCLSA-N 469.368 7.576 0 40 JKAB Cc1n(-c2ccccc2)c2ccccc2[n+]1CCC[n+]1c(C)n(-c2ccccc2)c2ccccc21 1950816 OYCURFAYPLATIU-UHFFFAOYSA-N 458.609 5.857 0 40 JKAB Cc1cccc(C(=O)N[C@H](Nc2ccc(I)cc2)C(Cl)(Cl)Cl)c1 2071816 FEPBVMJBWRBANU-HNNXBMFYSA-N 483.564 5.138 0 40 JKAB COC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CCCCC2 2082090 LICLKZQBQLIYJR-QFIPXVFZSA-N 451.613 6.276 0 40 JKAB O=C(NCc1cccc(CNC(=O)c2ccc(Cl)c(Cl)c2)c1)c1ccc(Cl)c(Cl)c1 2088097 NEMBBQVTFCSSCM-UHFFFAOYSA-N 482.194 6.160 0 40 JKAB CCCOc1cccc(C(=O)Nc2scc(-c3ccc(OC)c(OC)c3)c2C(=O)OC)c1 2088381 LNVMQQVLFZWCKS-UHFFFAOYSA-N 455.532 5.260 0 40 JKAB CCCCOc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(OCC)cc3)c3ccccc3n2)cc1 2105812 AHZOZABPEOMHMC-OAQYLSRUSA-N 468.597 6.970 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4nc5ccccc5s4)c(C(C)C)oc3c2C)cc1 2106869 LWDLXGADAOTYNP-UHFFFAOYSA-N 485.561 6.729 0 40 JKAB biogenic C[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N(c1ccccc1)c1ccccc1 2117891 ZWSWNLDZJSPHJE-JOCHJYFZSA-N 488.616 7.051 0 40 JKAB CCCCc1nc2sc3c(SCc4ccccc4)nc(SC)nc3c2c2c1CCC2 2245994 UWJUYUKKMRBNCM-UHFFFAOYSA-N 451.686 7.085 0 40 JKAB CCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(Cl)c(Cl)c5)o4)c(=O)n3n2)cc1 2261012 ZFMJYEVVQYZBJY-BKUYFWCQSA-N 498.391 5.721 0 40 JKAB COc1ccccc1-c1cc(-c2ccccc2)nc2sc(C(=O)c3ccc(C)cc3)c(N)c12 2275830 AJYGBTYEUFIIPT-UHFFFAOYSA-N 450.563 6.761 0 40 JKAB Brc1cccc(-c2csc(-c3nc(-c4cccc(Br)c4)cs3)n2)c1 2278049 WMAOSLOMXWLVCV-UHFFFAOYSA-N 478.234 7.126 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1 2285526 ARSGSZJXELWWMG-UHFFFAOYSA-N 451.114 5.133 0 40 JKAB CCCCOc1ccc(-n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2290994 FMCGFQUBJOAQBL-UHFFFAOYSA-N 465.557 5.896 0 40 JKAB CCCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 2317387 KZJDMNBTBLLVLP-QGZVFWFLSA-N 454.621 5.003 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)CCNC(=O)OC(C)(C)C)c(Cl)cc12 2334939 BJVRAKOGQJAEJI-UHFFFAOYSA-N 471.937 5.166 0 40 JKAB COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nc2sc3c(c12)CC(C)(C)OC3 2341084 ALDBKQHRFNOJNN-UHFFFAOYSA-N 491.638 5.949 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(F)cc1)N(c1nc2ccc(F)cc2s1)C3=O 2349825 SHGRPMXBNXHWKZ-OAQYLSRUSA-N 460.461 5.739 0 40 JKAB CCOC(=O)CSc1nnc2c3c4c(sc3nc(SCc3ccccc3)n12)CCCC4 2370981 UNXRGYNWRHWIBP-UHFFFAOYSA-N 470.645 5.165 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1ccc(Oc2nc(-c3ccncc3)nc3ccccc23)cc1 2371783 QXKUJFGSHXUSMC-UHFFFAOYSA-N 452.901 6.390 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2432250 HTNGVNJPVRJVGS-NRFANRHFSA-N 480.973 6.058 0 40 JKAB COc1cc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(C)cc2)cc(OC)c1 2444042 BKHQHZAVYLVJTF-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)N1CCc2ccccc21 2630904 UWTVLBAGFIRYTI-SFHVURJKSA-N 458.562 5.202 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2704322 DXRHABPDXLCECF-VWLOTQADSA-N 469.493 5.056 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccccc4OC)cc3-c3ccccc3OC)n2)cc1 2733583 HOISVXYBWPQDOQ-UHFFFAOYSA-N 469.566 6.356 0 40 JKAB FC(F)(F)[C@@H]1C[C@@H](c2ccc(Cl)cc2)Nc2cc(-c3nnc(S)n3Cc3ccco3)nn21 2791157 SXELDPONTBUXMK-HOCLYGCPSA-N 480.903 5.385 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2ncnc3sc(C)c(C)c23)sc2c1CC[C@@H](C)C2 3266275 AJQUBDVUVZAJBX-BXUZGUMPSA-N 489.688 5.790 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)NCCC3=CCCCC3)nnc2-c2ccccc2Cl)cc1 3272542 YDKPLXKKMLFYCD-UHFFFAOYSA-N 497.064 6.085 0 40 JKAB COc1cc(-c2cc(C(=O)OCc3ccc(Cl)cc3)c3ccccc3n2)cc(OC)c1OC 3322632 PDWSOSVRCFDMRN-UHFFFAOYSA-N 463.917 5.938 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)CCN2c3ccccc3Sc3ccccc32)c2ccc(C)cc2)cc1 3326051 DEGNFGQYYVGIRU-HKBQPEDESA-N 493.628 7.464 0 40 JKAB O=C(Cc1c(Cl)cccc1Cl)Nc1nc(-c2cccs2)c(-c2cccs2)s1 3326567 QWUSIVMZSOMANW-UHFFFAOYSA-N 451.425 7.088 0 40 JKAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)Nc1nc(-c2cc(C)ccc2C)cs1 3344673 NSNZLRQRIULPIE-FQEVSTJZSA-N 453.633 5.226 0 40 JKAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(=O)c1ccc(F)c(F)c1 3365890 USZKITDNMGXENH-AWEZNQCLSA-N 470.928 5.740 0 40 JKAB COc1cc2c(cc1NC(=O)COc1ccc(C(C)C)cc1Br)oc1ccccc12 3642303 CPTPDCAORQJOPP-UHFFFAOYSA-N 468.347 6.498 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1 3865077 DQRWNVQUCUAZIB-RRHKOFPZSA-N 464.627 7.825 0 40 JKAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N32)cc1 3882119 USWCTGIYKDAKAX-AZGAKELHSA-N 479.536 5.472 0 40 JKAB biogenic Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3)CC2)cc1 4122865 MLZRELWCGWTMHZ-CAOOACKPSA-N 467.613 5.733 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5[C@H](C)[C@H](C)CC[C@@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2C1(C)C 5161242 UDXDFWBZZQHDRO-FDRSKHGSSA-N 468.766 8.596 0 40 JKAB in-man O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[S@](=O)[C@@H](c2ccccc2)C[C@@]1(O)c1ccccc1 5495838 TUUNDINYCDPFAS-PVRIWCPMSA-N 466.602 6.008 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1C(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 6446853 YMLLULDMAYIFOH-UHFFFAOYSA-N 482.392 6.276 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2cccc(Cl)c2)on1 8592770 FXBWUCUEOLRPQE-UHFFFAOYSA-N 452.919 6.153 0 40 JKAB Cc1ccccc1-c1noc(CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)n1 8612681 JLRIWHWCFZXQKA-UHFFFAOYSA-N 457.534 5.648 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c2N)c(C)c1 8732795 FCVGHZUASKNCMQ-UHFFFAOYSA-N 484.024 7.735 0 40 JKAB Cc1nc(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)c2c(-c3cccs3)csc2n1 8750418 DWQFOPSRAOMIOY-UHFFFAOYSA-N 499.992 7.131 0 40 JKAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)nc3ccccc32)cc1 8752834 FTJGYKHLEKCMNZ-NRFANRHFSA-N 455.558 5.261 0 40 JKAB COC(=O)c1ccc(Cl)cc1NC(=O)c1nnn(-c2ccc3noc(-c4ccccc4)c3c2)c1C 8753781 HZYMBRMFVQTNFN-UHFFFAOYSA-N 487.903 5.076 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)c1 8831477 PIZGGJNAXMHMCO-UHFFFAOYSA-N 460.770 5.131 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2cccc(C)c2)cc1 8832306 APEHXKJKFGOJAK-AWNIVKPZSA-N 465.347 5.670 0 40 JKAB COCCCn1c(C)c(C)c(S(=O)(=O)c2cccc(Cl)c2)c1NC(=O)C1CCCCC1 8836354 URDBIKKMJXGRMY-UHFFFAOYSA-N 467.031 5.146 0 40 JKAB COCCCNC=C(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 8857033 DIZVJZNHVZDZCO-UHFFFAOYSA-N 491.202 5.387 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 8869363 JBDBUZAUYKCDKE-JOCHJYFZSA-N 476.554 5.414 0 40 JKAB O=C(CN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1)Nc1c(Cl)cc(Cl)cc1Cl 8892290 JSIKVIAFEFFCDK-UHFFFAOYSA-N 482.194 6.581 0 40 JKAB Cc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1-c1cc2ccccc2oc1=O 8901210 CYHWXYSCBOBGOP-UHFFFAOYSA-N 490.342 7.588 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccco2)nnc1-c1cccs1 8901602 GLVKBKPTGMRPKG-LJQANCHMSA-N 493.614 5.098 0 40 JKAB Cc1ccc(C)c(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)c1 8921562 PTZWOROCLABMIU-AREMUKBSSA-N 478.386 5.116 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3cccc4ccccc34)c3cc(Cl)ccc32)cc1 8922686 PAAABIUVZSBYKT-MUUNZHRXSA-N 455.941 5.809 0 40 JKAB COc1cccc2cc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCCC4)oc12 8960442 QUJMOGNUILJLDI-UHFFFAOYSA-N 460.580 6.911 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)sc2c1 9064596 MISZOBKIWZWZDU-UHFFFAOYSA-N 461.568 5.170 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)cc1OC 9088445 VYCOHULYUOGIRC-VWLOTQADSA-N 486.531 6.248 0 40 JKAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)NCCSCc4ccccc4)o3)cc2C1 9124795 RWSXNIMPXOQDRU-OAHLLOKOSA-N 459.662 5.065 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1OC 9164829 CXCWZDUREKWZJN-JTSJOTPCSA-N 492.575 6.525 0 40 JKAB O=C(OC1CCCCC1)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 9201421 GMFLGRSHEMWZQA-XQOSCOKLSA-N 477.560 5.573 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)[C@@H]2CCCC[C@@H]2S3)c(C)c1 9232008 DUJUXUFDXHFZJN-CTNGQTDRSA-N 495.645 5.851 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)cc(Cl)c3)s2)c1 9365453 KRLSHBQOXQTXOO-UHFFFAOYSA-N 467.403 5.445 0 40 JKAB C[C@H](OC(=O)[C@@H](CC(=O)c1ccccc1)Nc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 9371681 LJPHGZFCDBZZDJ-KSFYIVLOSA-N 453.897 5.347 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2c3c(nn2-c2ccc(Oc4ccccc4)cc2)CSC3)c1 9404483 NWIDAMNAOPNNSX-UHFFFAOYSA-N 473.554 5.681 0 40 JKAB CCN(CC)C(=O)[C@@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1 9415987 ZNHSQNUGTSBNSZ-YKSBVNFPSA-N 495.668 5.655 0 40 JKAB CCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)CC1 9531138 YSFBGEGMMOHZHY-UHFFFAOYSA-N 475.980 5.328 0 40 JKAB COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2[C@H]2CCCC[C@H]2C)cc1 9561939 KQTOBYYWUJXAEV-UTKZUKDTSA-N 461.591 6.047 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)c2ccc(Cl)cc2)nn1 9578256 VBSRUHBMKZYOLD-UHFFFAOYSA-N 455.967 6.343 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1noc2c1CCc1cc(OC)ccc1-2 9597957 BQNWIHDPPWWIDP-UHFFFAOYSA-N 474.538 5.606 0 40 JKAB COc1ccc(Nc2nc(CSc3nnc(-c4ccccc4Br)o3)cs2)cc1 9671049 PXIOYDWTSMBMFG-UHFFFAOYSA-N 475.393 6.000 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccccc2F)cc1 9679262 HQUGCOZWUNWSOT-RUZDIDTESA-N 455.489 5.451 0 40 JKAB CC(=O)Nc1ccc(-c2nnc(SCc3ccc(C(=O)Nc4ccc(C(C)=O)cc4)cc3)n2C)cc1 9720777 NRGNDIIIHNDGHS-UHFFFAOYSA-N 499.596 5.188 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)NC1CCCCC1 9847728 FBBXEPOZIDHBEJ-UHFFFAOYSA-N 462.406 5.177 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)c3ccc(NC(=O)c4ccccc4)cc3)o2)c1 9865618 NMHOXPPEZASKKI-UHFFFAOYSA-N 459.527 5.184 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CSc1nc2ccc(Cl)cc2c(=O)n1CC(C)C 9995943 VXCULIPZIYJING-UHFFFAOYSA-N 458.027 5.869 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(Br)cc3)c3cc(Cl)ccc32)cc1 10059111 ZATTUPQLKRZFBU-DEOSSOPVSA-N 484.777 5.418 0 40 JKAB COc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 10276028 RQMBNOBTRHKNAE-KRWDZBQOSA-N 481.058 5.070 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1 10334311 PIXOFLMNFBZYBD-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)o4)=NN32)cc1 12195024 PBPXOSNSMKZQLG-RCZVLFRGSA-N 481.390 6.772 0 40 JKAB COc1ccc(C2=Nc3ccc(C(C)C)cc3C(c3ccc(-c4ccc(OC)cc4)cc3)=NN2)cc1 12497678 ZBYIOSNHHSBQMV-UHFFFAOYSA-N 475.592 6.928 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(NC(=O)C(C)C)cc3)nnc2-c2ccncc2)cc1 12609629 HRTXEKKWCAZODJ-IBGZPJMESA-N 485.613 5.596 0 40 JKAB O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1)OCc1ccccc1 12618706 WKXREDWLBAZISF-UHFFFAOYSA-N 495.782 5.652 0 40 JKAB c1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccc3c(c2)OCO3)cc1 12633239 FALVICFEMCAPLL-UHFFFAOYSA-N 461.528 5.067 0 40 JKAB CC(C)(C)[P@](=NC(=S)Nc1ccc(Br)cc1)(c1ccccc1)N1CCOCC1 12648331 ASEHLWPZLGPYQL-MHZLTWQESA-N 480.412 5.718 0 40 JKAB O=C(Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1)O[C@@H]1CCN2Cc3ccccc3N=C12 12660323 CWLBJKAFUSVHKO-MRXNPFEDSA-N 489.400 6.041 0 40 JKAB biogenic COc1ccccc1-c1nc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)cs1 12766201 GXSVMUIOAXSURH-UHFFFAOYSA-N 476.652 6.479 0 40 JKAB COc1ccc(NC(=O)[C@@H]2CSc3c(sc(=O)n3Cc3ccccc3)[C@@H]2c2ccccc2)cc1 12861455 VFUIHWYTLIJZDZ-DHIUTWEWSA-N 488.634 5.459 0 40 JKAB COc1ccc(-c2cc(C(=O)Oc3cccc(Cl)c3Cl)c3ccccc3n2)cc1OC 13042082 DVCISHMCUNEHEQ-UHFFFAOYSA-N 454.309 6.445 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1c[nH]c2ccccc12 13098738 VYJIXVQOIUTWKM-UHFFFAOYSA-N 471.607 5.782 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)c(OC)c1 13121580 DWNCEHFVJDVXQN-SNVBAGLBSA-N 487.887 5.545 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nn(-c3ccc(Cl)c(Cl)c3)c(=S)s2)cc1C 13129866 PJGXYMNAXOUNTG-UHFFFAOYSA-N 455.457 6.870 0 40 JKAB CC[C@H](C)c1ccc(C(=O)COC(=O)CSc2nnc(Nc3c(C)cccc3C)s2)cc1 13137418 FXYLCNMBXMNKRM-HNNXBMFYSA-N 469.632 5.930 0 40 JKAB COc1ccc(C(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)cc1 13303456 AKUOCSBQMZIMDY-OXZUNVDTSA-N 458.508 6.410 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494686 LNTDDYCIKMHXAM-VWLOTQADSA-N 470.621 5.400 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494819 SLXYNJGXDDVQIE-SANMLTNESA-N 484.648 5.708 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2F)cc1OC 13497908 YSSPPDPCSXAKEZ-SANMLTNESA-N 496.604 5.280 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)C2=O)cc1C 13579213 RTLBUFHZMVJOLE-QHCPKHFHSA-N 479.001 5.562 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1 13669388 AHMNALXHSXGRKS-LJQANCHMSA-N 450.604 5.584 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CCCc3ccccc32)cc1 13676260 RYKJQTCMJNFRPP-UHFFFAOYSA-N 496.632 5.984 0 40 JKAB CCCCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cs/c1=N\c1ccccc1 13810955 VYVUHIKCZQDVNN-FVUJCUMFSA-N 485.675 5.047 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](C)Oc1ccccc1Cl 13870808 LUIYVTSMXDTSLA-CYBMUJFWSA-N 495.830 5.585 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Cl)c1OCCOc1ccccc1Cl 13895633 IWXXXXFXIIYCGI-QNGOZBTKSA-N 498.362 6.194 0 40 JKAB COc1ccc(OC)c(-c2c([C@H]3c4ccccc4C(=O)N3C3CCCCC3)c3ccccc3n2C)c1 13943843 BPRMAFBMJQKZHV-SSEXGKCCSA-N 480.608 6.740 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(NC(=O)Cc2ccccc2)cc1 14271244 QDJZHEHMGBSSRE-UHFFFAOYSA-N 469.566 5.156 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3)cc2)c1 14397451 AFQAQVOKRFUAFY-UHFFFAOYSA-N 472.994 5.555 0 40 JKAB Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N2c4c(cccc43)[C@@](C)(c3ccccc3)CC2(C)C)c1 14671818 YILFWOLZHCMRKA-LOYHVIPDSA-N 482.649 6.071 0 40 JKAB O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(Cl)c(N2CCCC2=O)c1 14706409 OMYCFXKIUWAFFE-UHFFFAOYSA-N 479.911 5.785 0 40 JKAB O=C1c2ccccc2C(=O)N1CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1 15018894 TZGRDPUCMNFZKY-UHFFFAOYSA-N 452.495 5.026 0 40 JKAB COc1ccc(CNC(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(-c3ccc(C(C)(C)C)cc3)on2)cc1 15673732 BFLBADDKKBYTBO-GOTSBHOMSA-N 475.633 5.122 0 40 JKAB biogenic,in-vitro CC(C)(NC(=O)NCc1ccc(F)cc1)c1cccc(C(C)(C)NC(=O)NCc2ccc(F)cc2)c1 16323375 QULZIVFBJFJBRO-UHFFFAOYSA-N 494.586 5.434 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(NC(=O)c4ccccc4)c3)o2)cc1Cl 16346764 CMWYWRBXTNSEHN-FYWRMAATSA-N 456.929 6.813 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccccc4)c3)nc2c1 16610934 JTIXLRSVJFKVEZ-NKAIQICCSA-N 455.583 6.535 0 40 JKAB CC(C)N(C(=O)Cn1nc(-c2ccccc2Cl)n(-c2ccccc2)c1=S)c1ccccc1 16768807 DVKDXUCCYUJTQR-UHFFFAOYSA-N 463.006 6.165 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccco2)cc1 16789588 FSNBPFOACZILGJ-UHFFFAOYSA-N 488.491 5.676 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4ccccc4)cc2)N3)C1 17085926 BDNYQZROTYMXDY-WZONZLPQSA-N 460.599 5.972 0 40 JKAB CC(C)(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc1 18068877 FWTOXAOGUDVTRJ-FCEKVYKBSA-N 476.576 6.188 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc(Br)cc1 18137458 MPCYRNRFSSRROT-NJDAHSKKSA-N 483.749 5.154 0 40 JKAB O=C(NC[C@H]1CCC[C@H](CNC(=O)N[C@@H]2CCCc3ccccc32)C1)N[C@@H]1CCCc2ccccc21 19075372 UXJXXVYKGRSNLT-SHRQFBHGSA-N 488.676 5.546 0 40 JKAB COc1ccc(C(=O)N2C(=S)C(c3ccc(Cl)cc3Cl)=NC23CCCCCC3)cc1 20152320 JEILOIQSCMIZQO-UHFFFAOYSA-N 461.414 6.325 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)cc1Br 20152979 HFLKWORYTDMXLE-UHFFFAOYSA-N 489.391 5.035 0 40 JKAB O=C(CSCc1ccccc1Br)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20238248 CBNOSXRPJALEOP-UHFFFAOYSA-N 495.486 5.616 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)cc3)nc2c1 20353232 VRLCUGGOPLZUNS-OAHLLOKOSA-N 478.017 7.097 0 40 JKAB C[C@@H]1[C@@H](NC(=O)CC(C)(C)C)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3ccccc3)[C@H](O)[C@@H]12 20466342 ALNWDPVRJSWMPE-MIRCEZDESA-N 470.698 5.025 0 40 JKAB biogenic,in-vitro CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1Cl 20489360 HNPKRTAWZJQGHU-UHFFFAOYSA-N 493.368 5.223 0 40 JKAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccccc2F)c2ccccc23)cc1Cl 20573818 BDGRQZLCZGDNEZ-DEOSSOPVSA-N 452.938 5.267 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(Cl)cc1 21937270 QGJLBRNTPVJQGF-VXKWHMMOSA-N 489.000 5.822 0 40 JKAB Cc1ccccc1NC(=S)N[C@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 23182360 KLRYYPFPEJKYTF-HYBUGGRVSA-N 450.677 5.295 0 40 JKAB O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(C(F)(F)F)nc1O 24751327 UFAUVDTYIQSMOY-MRXNPFEDSA-N 459.855 5.503 0 40 JKAB O=C(Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F)c1cc(Br)ccc1Cl 25060005 WUJFSFPUDJGJIG-UHFFFAOYSA-N 461.665 5.722 0 40 JKAB C[C@H](NC(=O)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1cccc(Cl)c1 26309708 HZSDVEPSUDXTNH-IBGZPJMESA-N 461.993 5.690 0 40 JKAB CC(C)(C)C1CCC(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 26781425 ZCLCFQGKMMOAAQ-XLQDAESGSA-N 464.694 5.376 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1 32116490 ZYTPRIPZMLGPMF-UHFFFAOYSA-N 490.412 6.509 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2CCc2ccccc2)cc1 32593847 KJLFMXBCFAEPTM-GDLZYMKVSA-N 479.624 6.362 0 40 JKAB Cc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2CC(=O)Nc2ccc(SC(F)F)cc2)cc1 32957737 CZRKLTZPKXZSEP-QGZVFWFLSA-N 494.567 5.789 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3s2)cc1 33018345 YMTMVRXFYUOXIL-UHFFFAOYSA-N 484.553 6.258 0 40 JKAB Cc1cc(NC(=O)c2cc(C)c3c(c2)-c2ccccc2S(=O)(=O)N3C)ccc1Br 33272022 MMYHDVFEXYMVDS-UHFFFAOYSA-N 471.376 5.124 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 33363697 KIHZBHBYWAYWIH-CQSZACIVSA-N 492.432 5.135 0 40 JKAB Cc1ccc(C2=Nn3c(COc4cc(C)ccc4Cl)nnc3S[C@H]2c2ccccc2)cc1 33579952 PAZJHVRKNIEZAN-DEOSSOPVSA-N 460.990 6.227 0 40 JKAB Cc1ccc(C(=O)O)cc1NC1=NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1 35042936 PAAZUVRSMZTYNE-GRSHGNNSSA-N 473.337 6.342 0 40 JKAB Cc1ccc(-c2noc(-c3c(NC(=O)c4ccccc4Br)sc(C)c3C)n2)cc1 35671274 ZHEBJHNJAADEAS-UHFFFAOYSA-N 468.376 6.405 0 40 JKAB CCOC(=O)CN1[C@@H](c2ccc(Cl)cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 56934294 IXUMUCLOPJMZLS-RPWUZVMVSA-N 485.809 6.181 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1)c1ccc(F)cc1 59489727 WATLGTJVPWHNAW-UHFFFAOYSA-N 491.396 6.970 0 40 JKAB Cc1ccc(CNc2ccc(SCC(=O)Nc3ccc(Br)cc3F)nn2)cc1 64944854 WJORZQWFIUBMRO-UHFFFAOYSA-N 461.360 5.030 0 40 JKAB COCC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccccc2)C[C@@H]1c1c(F)cccc1Cl 65532304 DVGASOSQHYWHQT-XMMPIXPASA-N 487.962 6.327 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccsc2c1=O 67209003 OMINUCZJYUYDDG-UHFFFAOYSA-N 475.517 5.505 0 40 JKAB CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@]4(C)C(=O)O[C@@H]4[C@H](O)[C@]3(C)CC[C@]21C 100192255 HPCKTSQVFAOGNN-RYSFFUAYSA-N 470.694 5.655 0 40 JKAB C[C@@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)cc1)C(=O)c1ccccc1 100397200 POUUQZGFKYJEAO-INKWRPARSA-N 493.559 5.044 0 40 JKAB COc1cc(OC)c(N2C(=O)N[C@H]3C[C@@]2(C)Oc2c3cc(C(C)(C)C)cc2C(C)(C)C)cc1Cl 101755325 NRQUGFNXRHHRNV-UZTOHYMASA-N 487.040 6.722 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc45)[C@H]3C2=O)cc1 102706837 ROOIBETVYZGEJE-KWXIBIRDSA-N 464.521 5.290 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4c(c(C)nn4-c4ccccc4)[C@H](c4cccnc4)C3=C(O)C2)cc1OC 102719956 NJVVORLAMGULEZ-PIKZIKFNSA-N 492.579 6.201 0 40 JKAB O=C1S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1Cc1ccc(Cl)cc1 106686271 KZVOBIFKXADXCY-ZDLGFXPLSA-N 464.757 7.143 0 40 JKAB CC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1 138667468 CRPBCWRRQMGKOL-UHFFFAOYSA-N 488.540 5.281 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O 205671992 CMIQUYOMOJNVFD-LPYMAVHISA-N 481.957 5.672 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)COc1ccc(C(C)C)cc1Br)c1ccccc1 216328326 NFQRFKSADTYFOR-VWLOTQADSA-N 452.392 6.166 0 40 JKAB COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1 216365747 ZBKUCYUQSDPKJK-CQSZACIVSA-N 495.384 5.209 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222579068 WFYSBJQSLYEGSS-MUUNZHRXSA-N 456.630 5.258 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 222587508 VMSSXPFLSHGAMP-AREMUKBSSA-N 479.020 5.131 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 222821430 OJOCCFZWTQMKEP-RUZDIDTESA-N 499.438 5.539 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 222831542 LPSZLHDNROJGAB-RUZDIDTESA-N 452.639 5.257 0 40 JKAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 222995664 GCBGHJGUYFKCFJ-PKTZIBPZSA-N 455.027 5.070 0 40 JKAB COc1cccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 223027548 TYNPGQMZOXEJMT-QGZVFWFLSA-N 463.043 5.163 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 223097212 XVYLTSGHBRLRQS-KRWDZBQOSA-N 481.489 5.601 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)cc(C)c1C 223185216 LYKLODWNUWTSMG-ICSRJNTNSA-N 489.454 5.085 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(CC)cc1 223400028 PEXLGTVFHIZNFS-HHHXNRCGSA-N 477.048 5.611 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223705122 JOQPLEKURMRDIH-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(Cl)cc3)ccc2Cl)cc1C 223969467 KSLNKXIAGBMQEL-UHFFFAOYSA-N 493.412 5.220 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)s2)cc1Cl 224039089 KIUPYAIDYMFWJX-NHCUHLMSSA-N 460.024 5.307 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 224063416 KCOOZKQERBDFJD-MUUNZHRXSA-N 488.697 5.703 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)c(Cl)c3)ccc2C)c1 224140568 SMUVTEQEDODNMX-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 224229276 SHNWLNHVKXFBOA-MHZLTWQESA-N 493.047 5.665 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 224314365 UBBJMIYWBWXAHX-QHCPKHFHSA-N 457.014 5.202 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 224348532 YVIWJAWYCHKLKQ-GOSISDBHSA-N 493.475 5.859 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 224530460 SLESYYGWBSSWSU-XMMPIXPASA-N 489.081 5.448 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1cc(C)cc(C)c1C 224613965 XVECZVWFPHFYOZ-UHFFFAOYSA-N 493.047 6.205 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 224618373 ILLLVZRIXLHADV-DHIUTWEWSA-N 482.392 6.531 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224624068 MXSUSDTWHAHTPI-AREMUKBSSA-N 499.655 5.468 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1 224624157 QFVYWHLJJXXPAW-BJKOFHAPSA-N 471.538 5.011 0 40 JKAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccc(C)cc2)cc1 224721970 CXPXKSBAIWDPGI-CLJLJLNGSA-N 454.599 6.181 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 224900644 GJADZKYOJWLGLJ-VWLOTQADSA-N 499.438 5.537 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cccc(C(F)(F)F)c3)o2)cc1 224919135 NHWLCPAUNYVCFI-UHFFFAOYSA-N 452.432 6.678 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224934070 RDBVJSFLGOVGNH-GDLZYMKVSA-N 486.656 5.797 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1C1CCCCC1 225041793 AGWXUMDRANRJCJ-WUFINQPMSA-N 487.717 6.480 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 225089987 ODYBCIJSAQNSRK-MHZLTWQESA-N 472.629 5.783 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1C 225173065 ZUNQHJQOTUMZMT-RRPNLBNLSA-N 487.673 6.222 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225217900 HMBVEVXDYXNHCS-HSZRJFAPSA-N 479.423 5.931 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 225281334 ZJWROYIIHYPNMS-CABCVRRESA-N 455.813 5.521 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 225283250 RNCIPTDLPVBQSD-GDLZYMKVSA-N 486.656 5.745 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 225342233 VWPWAAGDACDHMW-MHZLTWQESA-N 472.629 5.239 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 225643618 CYBNCRZCMMMJQC-YKSBVNFPSA-N 458.643 5.398 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4csc(C)n4)c3)C2)c(C)c1 226049380 AXAUJXCWAGXIES-NRFANRHFSA-N 483.659 5.083 0 40 JKAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)C3(Cc4ccccc4)CCOCC3)CC2)cc1 257265793 MAGWQVFDGTWIHH-UHFFFAOYSA-N 471.601 5.323 0 40 JKAB CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 257490155 NBSBUIQBEPROBM-VOOBWTCMSA-N 456.711 7.544 0 40 JKAB endogenous,in-man Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C(C)C)ccc2Cl)c1 408544002 GOKJRORSELATRV-UHFFFAOYSA-N 471.022 6.442 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Oc1ccccc1 408625913 JPQULRIECSJKOM-UHFFFAOYSA-N 458.539 5.313 0 40 JKAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccccc3Cl)cc2)c1 408644438 FTKFVBCMWVUXFM-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2cccc3ccccc23)cc(C)c1Br 408663056 KQNWXFLLCZCNMT-UHFFFAOYSA-N 483.362 5.120 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1C 408674939 NDQUVRHBPIHDKR-UHFFFAOYSA-N 466.603 5.301 0 40 JKAB Cc1ccc(-n2nc(C(=O)NC3CCCCC3)nc2-c2ccc(Br)cc2)cc1Cl 408692731 TZBSIMYUPHIXSH-UHFFFAOYSA-N 473.802 5.721 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(C)c(C)c3)nc2-c2ccc(Br)cc2)cc1 408693582 AKBWNOFGGRTCGK-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408702336 BKOWRLAWYCGHDM-RUZDIDTESA-N 466.990 5.765 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 408800393 OVRZZWOENIUBKY-UHFFFAOYSA-N 458.047 6.712 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)ccc1OCc1ccc(Cl)cc1 408816378 RQKTZFSFSPZRRJ-UHFFFAOYSA-N 469.945 5.830 0 40 JKAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl 408841172 FWJYKHMJBVBAAE-QGOAFFKASA-N 494.355 6.772 0 40 JKAB Cc1ccc(N(C)C(=O)c2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1C 408975350 AQYWDMIPLRBQIL-UHFFFAOYSA-N 455.608 6.980 0 40 JKAB CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)oc1ccccc12 409002087 MARDQBVLFMELBU-DEOSSOPVSA-N 469.541 5.999 0 40 JKAB COc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)c1 409045707 HGIUAEUCKNAMKV-YFVZOPNBSA-N 461.561 5.736 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409109422 DOOOVZDSDXTAKU-UHFFFAOYSA-N 477.655 6.001 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(C)cc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409110067 QQLXHNKZRQYKOK-UHFFFAOYSA-N 498.073 6.401 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 409126391 BSEMFPJTGLGYOG-UHFFFAOYSA-N 487.419 5.154 0 40 JKAB C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21 409135848 RGZMSKUNEWNTTG-SMNNTEATSA-N 491.588 5.418 0 40 JKAB C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21 409142494 LPVXVQSTRYJSBF-JTOYMXJDSA-N 487.625 5.321 0 40 JKAB O=C(O[C@H](C(=O)c1ccc(Cl)cc1)c1ccccc1)c1cc(-c2cccs2)nc2ccccc12 409175729 BFDOVCQLFXLGHW-MHZLTWQESA-N 483.976 7.398 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(OCC)cc2)nc1-c1cc(C)ccc1C 409193097 BPGDWFZEAGZEKL-UHFFFAOYSA-N 450.604 6.380 0 40 JKAB Cc1cc(OCCCSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)ccc1Cl 409195148 PQRHLVPWWDKMSN-UHFFFAOYSA-N 471.047 6.587 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O 409229398 OMEYSQGZVBRPTR-WOJGMQOQSA-N 450.329 5.614 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1C 409330655 LLZMZICDTFGITJ-UHFFFAOYSA-N 452.624 5.162 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc(F)c2)N[C@H]1c1cccc(Br)c1 409331299 ABRDELALSNMAOU-IBGZPJMESA-N 463.372 5.359 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccc(F)cc2)cc1 409411464 XEZNHQCQYKKWPY-UHFFFAOYSA-N 476.957 5.020 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2C)cc1Cl 409412261 CSAREMFYQVHWIG-UHFFFAOYSA-N 495.004 5.650 0 40 JKAB CC(C)c1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(C(C)(C)C)cc3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 585265139 WOWUVGRZQOJULT-MFYWSIJSSA-N 466.618 6.505 0 40 JKAB O=C(c1ccccc1Cn1ccnc1)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643557133 IKOAFABTXWUCKG-UHFFFAOYSA-N 484.644 5.671 0 40 JKAB Cc1c(C(=O)N2CCCCCCCN(C(=O)C(C)C)c3ccccc3C2)nnn1-c1ccccc1F 643587569 HZNBCQVVNPWCNI-UHFFFAOYSA-N 491.611 5.310 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]12 825284 FCEGSDBZPBMBJR-KDXFCVBFSA-N 491.587 5.801 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C2CCCCC2)cc1 879963 MGSZOQBRQGXSQG-UHFFFAOYSA-N 465.619 5.467 0 40 JKAB CCOC(=O)c1sc2ncnc(Nc3ccc(OCc4ccc(Cl)cc4)cc3)c2c1C 957757 WYONQKTZMPDBDC-UHFFFAOYSA-N 453.951 6.152 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc3ccccc23)C1=O)c1ccc(Br)cc1 1102812 YDRGSLYUIGOPRQ-UDWIEESQSA-N 452.329 5.522 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 1224981 NQZBNPODNFXILP-UHFFFAOYSA-N 487.625 5.507 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)c1 1332166 AISUDQOHFPFYPH-SANMLTNESA-N 468.532 5.568 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccncc2)N(C(=O)Cc2cccs2)c2ccccc2C)cc1 1354136 WTRONHFKZWSGDB-HHHXNRCGSA-N 485.609 5.094 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1C 1378373 VSLQIQLUIHWPID-UHFFFAOYSA-N 451.979 6.094 0 40 JKAB CCCCCC(=O)NC(=S)Nc1cc(-c2nc3cc([C@@H](C)CC)ccc3o2)ccc1Cl 1858111 RMZKKKQQBOJFCZ-HNNXBMFYSA-N 458.027 7.055 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)sc2c1CC[C@H](CC)C2 2081909 PXWPNGOTZNAHAV-CABCVRRESA-N 450.000 5.808 0 40 JKAB CCCCSc1nnc2c(n1)O[C@@H](c1cc(OC(C)=O)ccc1Cl)N(C(C)=O)c1ccccc1-2 2095026 ALBACCSSCJAGNN-QHCPKHFHSA-N 498.992 5.454 0 40 JKAB CCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)c3ccccc3n2)cc1 2106057 LVLRLICEFMMMHD-KRWDZBQOSA-N 483.637 6.392 0 40 JKAB CCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(SCC(=O)Nc3cc(C)ccc3C)nc2s1 2180565 BLTVIYPAIUUZBI-UHFFFAOYSA-N 484.046 6.011 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Br)c2)n1-c1ccccc1 2206824 MQGGQTDTDUPRQD-UHFFFAOYSA-N 495.402 5.436 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1)Nc1cccc(F)c1 2217774 RTRJNWXAYXSRCB-UHFFFAOYSA-N 468.941 5.370 0 40 JKAB Cc1ccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 2297293 DDJPEJFYCCIEJB-UHFFFAOYSA-N 461.634 7.507 0 40 JKAB COc1ccc(-c2nc3c(c(S[C@@H](C)C(=O)Nc4ccc(C)cc4)n2)COC(C)(C)C3)cc1 2385420 VJLGUCDYHDUFSY-KRWDZBQOSA-N 463.603 5.431 0 40 JKAB Cc1ccccc1NC(=O)CSc1cc(C(C)(C)C)nc2c(-c3ccc(Cl)cc3)c(C)nn12 2404842 HIZJYNOQBCNHKA-UHFFFAOYSA-N 479.049 6.695 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C)cc2)cc1OC 2423987 WRNGYFPNOGVJGO-RUZDIDTESA-N 489.955 5.560 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccccc3Cl)n3nc(NC(=O)COc4ccccc4)nc3N2)cc1 2433349 KUTOZWNONXJLHE-PKTZIBPZSA-N 489.963 5.104 0 40 JKAB O=C(Nc1nc2n(n1)[C@@H](c1ccccc1Cl)C[C@@H](c1ccc(Cl)cc1)N2)c1ccco1 2436697 KGEGTCUSHTXILE-ZWKOTPCHSA-N 454.317 5.577 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc(Cl)c3)sc2c1 2444026 LUDAACOZYOBVHM-NRFANRHFSA-N 474.925 5.815 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1cc(Cl)c(Cl)cc1Cl 2516190 RDWNBTYDIJVFKP-INIZCTEOSA-N 460.741 5.394 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(OC)cc4)c3)nc2c1 2590295 FIFZPLKWEHBHTD-INIZCTEOSA-N 464.949 6.688 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1 2626839 XUSKKBLCCYLWQE-HHHXNRCGSA-N 490.588 6.784 0 40 JKAB Cc1ccc(-c2[nH]nc3c2[C@H](c2ccc(C(C)C)cc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 2746351 GNTYJCRIYAKPDC-SANMLTNESA-N 451.526 5.957 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4Cl)cc3N2)cc1OC 3012076 DDSWBCDACJCCEL-JXFKEZNVSA-N 494.901 5.144 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1 3248008 RPONSDPELZZGFS-HUUCEWRRSA-N 476.433 5.518 0 40 JKAB O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1-c1ccc(Cl)c(Cl)c1 3248321 CJXITPSRRKXVSF-UHFFFAOYSA-N 470.406 6.595 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N3c4ccccc4C[C@@H]3C)nnc2-c2ccccc2Cl)c1 3251545 QTCCZNWRUGQKPO-IBGZPJMESA-N 489.044 6.274 0 40 JKAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 3270211 SQSDOZASQKTLPH-UHFFFAOYSA-N 485.673 5.402 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1 3281585 YPFONGRGRJKSLO-UHFFFAOYSA-N 489.524 5.101 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ccccc2OC(F)F)s1 3283691 LOMPATCNTZFCLV-UHFFFAOYSA-N 452.508 5.013 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(Cl)s4)cs3)c2)C1 3289505 STGRLEWSYMSPIX-ZIAGYGMSSA-N 496.079 5.444 0 40 JKAB CSc1nc2ccc(NC(=O)[C@@H]3Cc4ccccc4CN3C(=O)c3ccccc3)cc2s1 3310903 QJFQLWWIUZXDNL-NRFANRHFSA-N 459.596 5.224 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccccc2Cl)c1 3315795 RGKNKNKXBYLHBM-RTBURBONSA-N 469.054 6.086 0 40 JKAB COc1cc(C(=S)NCc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccccc1Cl 3338780 HSPNMHSIJHCSFH-UHFFFAOYSA-N 475.397 5.485 0 40 JKAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 3398944 QKQIOPGGEYDVSX-KRWDZBQOSA-N 450.501 5.380 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SC(c1ccccc1)c1ccccc1)n2CC 6153401 UCRKMEKFPRDKHS-UHFFFAOYSA-N 479.671 5.968 0 40 JKAB C[C@H](NC(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)c1ccccc1 8387541 SSJBPYBBMIVHEH-NJZAAPMLSA-N 499.356 5.858 0 40 JKAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OC)c(Cl)c1 8605384 IMPCJHDDDAGSIP-UHFFFAOYSA-N 465.980 5.363 0 40 JKAB Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)c2ccc(N(C)C)cc2)C1 8624049 FHWHWAYPHOEQEX-TZIWHRDSSA-N 468.523 5.416 0 40 JKAB biogenic,in-vitro CCc1ccc(-c2csc(NC(=O)COC(=O)CCc3nc4ccccc4s3)n2)cc1 8685275 JGYSMCDHGLKUDO-UHFFFAOYSA-N 451.573 5.097 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3nc4c(C)ccc(C)c4s3)o2)cc1Cl 8831096 FDOUJLSUYQXMJC-UHFFFAOYSA-N 455.992 6.262 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1ccc(Cl)cc1C 8831991 LBFWNYOJZVCJLD-UHFFFAOYSA-N 464.949 6.606 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 8832392 SVEIRQLUHIWJFM-UHFFFAOYSA-N 468.336 6.563 0 40 JKAB CCOc1ccc2nc(Sc3ccccc3)c(/C=C3\N=C(c4ccccc4)OC3=O)cc2c1 8838108 YUUJAHHFWXGHHT-ULJHMMPZSA-N 452.535 6.129 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)N[C@@H](c1ccccc1)c1ccco1 8981960 SJHJWRTVVWDIDM-IBGZPJMESA-N 470.348 5.090 0 40 JKAB COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccccc4Oc4ccccc4)sc3n2)c1 9089783 ZWOJTAQYIULECL-UHFFFAOYSA-N 467.550 6.599 0 40 JKAB CCCN1C(=O)N(c2cccc3ccccc23)[C@H](N(O)C(=O)Nc2cccc3ccccc23)C1(C)C 9144971 ITMXPBCBQDQBHI-AREMUKBSSA-N 482.584 6.673 0 40 JKAB CCCCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OCC 9233019 JCAYUZLJRJZSDF-HZHRSRAPSA-N 482.602 5.556 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2C)cc1 9237104 MJAVHKYENJKDPP-PKTZIBPZSA-N 471.586 5.050 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2OCc2ccc(Cl)cc2)NC(=S)N1 9305959 QVQDYCOKIPFJBN-HSZRJFAPSA-N 463.990 5.351 0 40 JKAB CCOc1cc(C2c3c(c4ccccc4oc3=O)Oc3c2c(=O)oc2ccccc32)ccc1O 9310781 OVORBXYOGBUFQC-UHFFFAOYSA-N 454.434 5.290 0 40 JKAB C[C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 9338942 OTKRSUUSYLZMCO-FDDCHVKYSA-N 455.587 5.004 0 40 JKAB COc1cc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2ccccc2C)cc(OC)c1OC 9428422 YTSOUPATPVGKIE-UHFFFAOYSA-N 472.541 5.018 0 40 JKAB Cc1ccc(OCc2nnc(SCc3ccc(Cl)c(Cl)c3)n2Cc2ccco2)cc1 9478600 MCLRPCLBMLPSJK-UHFFFAOYSA-N 460.386 6.406 0 40 JKAB COc1ccc(-c2cn(-c3ccc(Cl)cc3)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1OC 9529488 MFWJLMBLMGKEAP-UHFFFAOYSA-N 497.979 6.080 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2C2CCCCC2)cc1OC 9631725 XMOPCPVIVCBQFA-UHFFFAOYSA-N 478.618 5.149 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4OC[C@H]3c3ccccc3)o2)cc1 9647324 SKLAVOMYHPIGJA-NRFANRHFSA-N 459.527 5.004 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1csc(-c2ccccc2Cl)n1 9669409 BEUAVCSQDZCJBG-UHFFFAOYSA-N 490.050 5.128 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCCOC(C)C)cc1 9752020 GDJKZPCQUMSYKX-UHFFFAOYSA-N 479.602 5.251 0 40 JKAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(F)cc2)cc1 9934169 CQMBZBGIPMRPMG-RUZDIDTESA-N 489.547 5.289 0 40 JKAB COc1ccc(-c2nc(CC(=O)N3CCc4[nH]c5c(Br)cccc5c4C3)cs2)cc1 12322800 AICJDJAAVQAGJI-UHFFFAOYSA-N 482.403 5.190 0 40 JKAB COc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc(Cl)c(Cl)c3)n3ccccc23)cc1OC 12342134 DNDWUOXKYSZADM-UHFFFAOYSA-N 484.339 5.329 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2Cl)C(=O)c2ccco2)c1 12479120 ADLNRHHDLWVDJX-RUZDIDTESA-N 480.992 5.774 0 40 JKAB COc1ccccc1CN(C(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(C)o1 12479741 XDAGNMFJSNILOY-DEOSSOPVSA-N 450.535 5.022 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3ncc(Cl)cc3Cl)o2)cc1 12554543 PPRBDSPHPBNLBZ-UHFFFAOYSA-N 452.367 5.015 0 40 JKAB CCOc1cc(-c2ccc(OC)cc2)c/c(=N\c2ccc(NC(C)=O)cc2)c2c(C)oc(C)c12 12658096 UOQLRECAWDQRGF-QCWLDUFUSA-N 456.542 6.315 0 40 JKAB biogenic CCOc1ccc(-c2nc(CSc3nnc(-c4ccccc4OC)n3CC)cs2)cc1 12902369 REVWXMKIYCOECI-UHFFFAOYSA-N 452.605 5.788 0 40 JKAB CCOc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1OC 13040267 FZCRRCPCVMVJDY-IBGZPJMESA-N 459.590 5.681 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1 13129903 SWPJISYDERRBCQ-QFIPXVFZSA-N 499.702 5.748 0 40 JKAB Clc1ccc([C@H](Sc2nnc(NCCCN3CCOCC3)s2)c2ccccc2)cc1 13134228 WOQTYQYQAOGNFO-HXUWFJFHSA-N 461.056 5.207 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13495602 MLVBUSJDVDXAQC-XMMPIXPASA-N 460.582 5.075 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495822 XLOFBTULMWJVSA-HHHXNRCGSA-N 484.648 5.524 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)c1OC 13497838 KCVDWGAVGBBKQQ-VWLOTQADSA-N 496.604 5.280 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499574 UGTHZGAXJZPOQZ-NDEPHWFRSA-N 498.675 6.180 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)COc4ccccc4)cc3n2)cc1 14275907 SIIMXMBBBBIKPW-UHFFFAOYSA-N 494.020 5.309 0 40 JKAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2ccc(F)c(Cl)c2)o1 14291351 UHUDIYOLISCTOS-UHFFFAOYSA-N 483.912 5.475 0 40 JKAB CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O 14944528 SIEKDDPHAWVLRJ-QKZGOTKPSA-N 498.918 5.611 0 40 JKAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)cc1)N1CCCC1 15227843 SQUVLIACCQZENL-RQZHXJHFSA-N 475.639 5.282 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 15946091 ZQZWYMWAHGFOAO-QRQCRPRQSA-N 499.474 7.741 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1 15946353 KWGLUAYIBFQMKX-FQEVSTJZSA-N 472.408 5.966 0 40 JKAB COc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1Br 16226659 HDUORRCCNFNIHB-UHFFFAOYSA-N 455.377 5.103 0 40 JKAB O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2nc3ccccc3nc2-c2ccccc2)CC1 16492050 OUSPFFAYOJMDAZ-UHFFFAOYSA-N 499.423 5.115 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)c3)nc2c1 16611124 RGGLQKBFJUMFCO-SFHVURJKSA-N 471.626 7.259 0 40 JKAB Cc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n(-c3ccc(Cl)cc3)c(=O)c2c1C 18156177 WHQREUMLLGRYBN-OKILXGFUSA-N 476.067 5.599 0 40 JKAB COc1cccc(C2N(Cc3ccc(OC)cc3OC)CCCN2Cc2ccc(OC)cc2OC)c1 19326117 IOYWDVSLTSAWMH-UHFFFAOYSA-N 492.616 5.136 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 19933752 FMTSYJMOOVBUJP-QHCPKHFHSA-N 494.682 5.451 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 20034959 OTKVZQKJECPYEM-LJQANCHMSA-N 456.995 5.030 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)c1 21578966 QYCVJKBHZUIOGQ-UHFFFAOYSA-N 473.598 6.336 0 40 JKAB COc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22277081 SFKXEFDUAZPPQE-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 22431196 UAASGXCUDCOFJC-VWLOTQADSA-N 494.657 5.493 0 40 JKAB CCN1CCN([C@H](c2ccc(F)cc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 23292180 CZYGTXKPOCBQCR-XMMPIXPASA-N 451.611 5.483 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)NCCc1ccc(C(F)(F)F)cc1 23492330 OXHKNDLXRLJQPI-UHFFFAOYSA-N 456.295 5.538 0 40 JKAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O 24768767 NPMHGOZAEBWDOD-UHFFFAOYSA-N 499.803 5.425 0 40 JKAB Clc1ccc(CNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)c(Cl)c1 25747577 XDGOOGSRHBYFEA-UHFFFAOYSA-N 485.440 6.109 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)CCCOc3ccc(CC)cc3)c2C(=O)OC)cc1 27563899 SSZYNCDWMZEEHK-UHFFFAOYSA-N 481.614 6.351 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3c(C(=O)Nc4ccc(C)cc4)oc4ccccc34)no2)cc1 27662660 UARFRKRYXCHKQB-UHFFFAOYSA-N 467.481 5.909 0 40 JKAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 27795789 ALIFFAAEUQVAEU-IBGZPJMESA-N 473.982 5.201 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 28539660 BPZNIALQYAFFNE-UHFFFAOYSA-N 469.466 7.235 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 32112039 RFGTUIFANWXCAF-UHFFFAOYSA-N 478.935 7.472 0 40 JKAB COc1cc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)ccc1OCc1ccc(Cl)cc1Cl 32972168 GWLWYHGBACJBPU-NRFANRHFSA-N 489.399 5.741 0 40 JKAB Cc1cc(C)nc(SCc2ccccc2C(=O)Nc2cccc(/C=C/c3ccccn3)c2)n1 32976405 PREDOQABXNKCHQ-BUHFOSPRSA-N 452.583 6.203 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1 35269897 CTXDENOVPGCPPK-UHFFFAOYSA-N 453.951 5.118 0 40 JKAB Cn1ccnc1SCC(=O)N1C[C@@]2(CC[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)OC1(C)C 36559343 LIZKCSLUUVROPR-GFBAHBLASA-N 499.765 6.279 0 40 JKAB CCOc1ccc2nc(S[C@H](C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3)sc2c1 40487543 UOBSWFOFYQDOHI-QHCPKHFHSA-N 462.596 6.370 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)N3CCCC3)n2-c2ccc(OC(F)(F)F)cc2)cc1 44087994 JFXULWUNSHVLPK-UHFFFAOYSA-N 461.509 5.461 0 40 JKAB CC(C)C[C@@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 44848748 XEFBCDSZOKAJSJ-HXUWFJFHSA-N 471.450 5.443 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 44884172 KFTDGUCGOXUMIR-SHQCIBLASA-N 478.614 5.580 0 40 JKAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4ccc(-c5ccccc5)cc4)C3)cc2n1 57774758 GSBNPLBSGRCASN-HXUWFJFHSA-N 450.464 5.353 0 40 JKAB CC(C)(C)OC(=O)N(c1ccccc1)c1ccc([C@H]2CCCCN2C(=O)OCc2ccccc2)cn1 72215833 DJCXNGLAEJZMSZ-RUZDIDTESA-N 487.600 7.019 0 40 JKAB COC(=O)c1ccoc1COc1cccc2c1N(C(=O)c1cc(C)nc3cc(F)ccc13)CCC2 72296343 XYWOLHBYEDWMSR-UHFFFAOYSA-N 474.488 5.234 0 40 JKAB CC(C)c1cc(Br)c2oc(-c3ccc(Br)cc3Br)nc2c1 73638210 CPQDGSFJUBUHJM-UHFFFAOYSA-N 473.990 6.906 0 40 JKAB COc1cc(/C=C2/Sc3ccccc3NC2=O)ccc1OCC(=O)Nc1c(C)cc(C)cc1C 96766596 FFIUXFZBYSJVOL-ZVHZXABRSA-N 474.582 5.723 0 40 JKAB CS/C(=C/c1cc(Cl)c2c(c1)OCO2)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 96891415 WATAWQWWSNJZLU-RQZCQDPDSA-N 454.960 5.895 0 40 JKAB Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)cc2)cc1 101464133 KYYXOERTNPUFPG-UYQMQTDJSA-N 450.538 5.177 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1cccs1 102645587 ODKRJUMHAHQFBU-PBBNMVCDSA-N 470.638 7.879 0 40 JKAB COc1cc(-c2cc(C(=O)N[C@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c3ccccc3n2)cc(OC)c1OC 103012830 JVBCGXWWTSCWOO-IKVWTGGYSA-N 460.574 5.482 0 40 JKAB CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@H]([C@H](C)C(=O)O)CC[C@@H]1C 105179669 HSZFOQSMGNAIJM-DGKVHUAMSA-N 465.634 6.213 0 40 JKAB CCCCC/C=C\C/C=C/CCCCCCCC(=O)N[C@H](Cc1ccc(C)cc1)c1ccccc1 105383598 GSPPFJJUCULBDC-YQSYHRSUSA-N 473.745 9.209 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](SC(=N)N)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118922878 HKESCCITJNJFMQ-ASVMCUEQSA-N 464.716 5.201 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 138922651 NOMYOKPLXHGBGQ-RGZWJVDOSA-N 486.008 6.062 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1O[C@H](C)CC 215106802 OLUFOMLBSSDEDO-VPNURPJOSA-N 463.958 6.292 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 222670774 HKNQBCQGWYIZKM-AREMUKBSSA-N 481.011 5.434 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 222737625 YPNGVYAJHNBGLM-MUUNZHRXSA-N 490.619 5.397 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 222746677 LZPNOBJQHSMUKX-MHZLTWQESA-N 495.038 5.824 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1C 222789336 ZDEGXNMKZUXUKE-MHZLTWQESA-N 490.619 5.234 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 222905662 WOVHXKMGQWUZFZ-INIZCTEOSA-N 467.462 5.559 0 40 JKAB C[C@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 222910772 ULCIXYWJQJFUNY-IBGZPJMESA-N 483.033 5.292 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 223023386 WZGOIHPZAMOMTG-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(C)cc1 223148029 WIHXXMDILABPDZ-RBUKOAKNSA-N 491.495 5.572 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(OC)cc1 223358093 KEAMWACGPVVHNA-QDPGVEIFSA-N 472.629 5.101 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 223368051 MWCHQIWAMUTDFY-QHCPKHFHSA-N 457.401 5.633 0 40 JKAB COc1cc(C)c(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1C(C)C 223413159 WOLSBNYYQNYASH-UHFFFAOYSA-N 462.464 5.646 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 223652069 DTKMQPNVYQDTSS-IBVKSMDESA-N 481.011 5.576 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 223689681 UKJLDLRXWUWLCO-NBGIEHNGSA-N 497.010 5.413 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2Cl)cc1 223960236 QFGGLXLUAQCCHM-UHFFFAOYSA-N 463.386 5.075 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1ccc(N2CCCc3ccccc32)nc1 224004007 FRXLPUMMDVTFHO-UHFFFAOYSA-N 491.104 7.008 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224034297 AWBYEIODDSUGLY-QHCPKHFHSA-N 461.071 5.588 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 224067374 CXLRYQSLEKAZPU-MHZLTWQESA-N 474.670 5.562 0 40 JKAB Cc1ccccc1CN(C(=O)CSc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224194839 ACOJYTCIMWQJTL-SANMLTNESA-N 474.670 5.642 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(COc3ccc(Cl)c(C)c3)c2)cc(C(=O)OC)c1 224211596 KVJGIKDJVNKDBT-UHFFFAOYSA-N 497.931 5.062 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224226236 QCNMAGRDSVLLEE-FTJBHMTQSA-N 453.615 5.429 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC2CCCC2)cc1OCC 224275784 FNFMUTSTZHXRMJ-AREMUKBSSA-N 494.676 5.591 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)c1 224314014 FXASMIFRFFOEEG-DNQXCXABSA-N 460.006 5.715 0 40 JKAB CC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224363587 KYRUHPPEVYOJFA-MRXNPFEDSA-N 499.445 5.004 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(CSc4ccc(Cl)cc4)c3)ccc2s1 224392589 LRHFJVKMHSVUKM-UHFFFAOYSA-N 498.025 6.895 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)cc2Cl)cc1 224410573 AMTIFUHUSWHMEM-UHFFFAOYSA-N 490.968 6.601 0 40 JKAB COc1cccc(CN(C(=O)CSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224616616 UGWSAYMZXBKRGM-AREMUKBSSA-N 490.669 5.342 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1cccc2ccccc12 224631457 WEOBDUUGELIEOR-UHFFFAOYSA-N 466.364 7.377 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224758128 RYINNPYAPYVIFL-UHFFFAOYSA-N 476.957 5.015 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)c(OC)c1 224814024 NVGRSJQSUYXSKY-UIOOFZCWSA-N 470.598 5.375 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224832647 NMZLJVHVYYXEQF-PMERELPUSA-N 498.667 5.690 0 40 JKAB CCOc1ccc(-c2cnc(CCC(=O)Nc3ccc4sc(C(=O)OC)cc4c3)o2)cc1 224863438 KHEFCBRWBASOTN-UHFFFAOYSA-N 450.516 5.313 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 224871135 FKIFFDFPWLLOQJ-MUUNZHRXSA-N 489.059 5.972 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224874379 PMYJEGBOJDLUHO-SANMLTNESA-N 463.021 5.356 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224892838 CJNNXZVPUHFAOE-LJQANCHMSA-N 475.460 6.101 0 40 JKAB CCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NCC(C)C)cc1OCC 224967108 KAPQRKUMTVQHCF-RUZDIDTESA-N 482.665 5.039 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 224977949 LPEZTZFIJRHCQD-SANMLTNESA-N 496.623 5.363 0 40 JKAB Cc1nc(-c2cccc(NC(=S)NCCNc3ccnc4cc(Cl)ccc34)c2)cs1 225218633 NDJRCMYEWFCHQQ-UHFFFAOYSA-N 454.024 5.719 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225249600 HHHGIWCDGHQYBL-OALUTQOASA-N 495.516 6.175 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 225325894 BRVVSVGCUWKKRT-DEOSSOPVSA-N 489.081 5.697 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 225334552 DPLNAXJDNJCTHH-NRFANRHFSA-N 467.462 5.728 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccccc1 225342876 YVMQHTZIHUKVGT-SANMLTNESA-N 466.622 5.111 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)cc1 225533029 QUTRZYPFQYCPMO-SVBPBHIXSA-N 481.625 5.182 0 40 JKAB COc1ccccc1Cn1c(SCc2ccccc2Cl)nc2c(-c3ccccc3)c[nH]c2c1=O 225544267 GCPFFFWFDRQNBJ-UHFFFAOYSA-N 488.012 6.394 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225607497 HBVNUSDDXLLNBP-KRWDZBQOSA-N 481.420 5.103 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 225617491 UNAQNJNAODLWCX-MUUNZHRXSA-N 485.027 5.812 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)c1 225633652 LULHBEBPXXOIFO-RPBOFIJWSA-N 461.635 5.082 0 40 JKAB CC[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(C)cc1 225781218 CTFSJHAELBOGPY-NCJDQSJGSA-N 464.587 5.112 0 40 JKAB C[C@H](O)c1c(-c2ccc(Cl)cc2)noc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 253401460 MZBWVTQFONWDQQ-AWEZNQCLSA-N 479.886 5.030 0 40 JKAB biogenic,in-vitro CCOc1ccc(CC(=O)NC[C@H]2CC[C@H](c3ncc(Cl)cc3-c3ccncc3)CC2)cc1 253530800 CTMQTQLPDAZILP-AQYVVDRMSA-N 464.009 5.828 0 40 JKAB COc1ccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccc5ccncc5c3)C4)CCOCC2)cc1 257209364 BQCFSVTWTIVJAI-SVBPBHIXSA-N 470.613 5.304 0 40 JKAB CC[C@]1(Cc2ccccc2)Oc2c(OC)cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3C[C@@H]21 257266704 MEDCKYNDQSIHRO-YFRGLCOOSA-N 493.644 6.182 0 40 JKAB O=C(C1c2ccccc2Oc2ccccc21)N1CCC[C@@]2(CC1)CN(c1ccccc1)C(=O)O2 257291935 QJHRYYNPBZINGN-MUUNZHRXSA-N 454.526 5.332 0 40 JKAB O=C(NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccc1OCc1cccc(Cl)c1 257304317 SLAIBLYUMBPZFL-UHFFFAOYSA-N 469.868 5.057 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl 408563726 WWYGKFOMLBWNEF-UHFFFAOYSA-N 487.021 5.268 0 40 JKAB CCc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(CC)cc3)cc3cc(Cl)ccc32)cc1 408574639 CXNREWUXGDBZCX-UHFFFAOYSA-N 488.975 5.381 0 40 JKAB Cc1cccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3o2)c1 408575244 TYBLOOZPWKHVIK-NTCAYCPXSA-N 479.561 6.590 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1)N1CCCCC1 408590692 KJNSKVLURUPTGK-UHFFFAOYSA-N 465.575 5.084 0 40 JKAB CCn1c(S/C(=C\c2ccc(N3CCCCC3)o2)C(=O)O)nnc1-c1ccc(Cl)cc1 408634989 WDZUTPJDBBRYCV-JXAWBTAJSA-N 458.971 5.420 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)cc1Br 408726513 BYXNXWKBBFAIAT-XQVMISGQSA-N 496.404 6.181 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 408778653 JOEWUYWEGSYVCI-UHFFFAOYSA-N 452.520 6.412 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O[C@H](C)CC)c(Cl)c3)C2=O)cc1 409020522 QEQNQIUEVHQAON-PJMHOZITSA-N 488.993 5.591 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)c2ccccc21 409109433 DUHUFCKEBCDDBE-UNOMPAQXSA-N 472.799 7.523 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccccc1 409137324 XCVINNIBALIFQP-OAHLLOKOSA-N 479.385 5.050 0 40 JKAB O=C(CCC(=O)c1ccccc1)Nc1nc(-c2ccccc2)c(-c2ccc(-c3ccccc3)cc2)s1 409197166 XMUBBKUTZKHQBI-UHFFFAOYSA-N 488.612 7.746 0 40 JKAB Cc1ccc(-c2nc(NC(=O)CCC(=O)c3ccc(Oc4ccccc4)cc3)sc2C)cc1 409197326 BJAXOTODZFGYED-UHFFFAOYSA-N 456.567 6.821 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1OCc1ccccc1Cl 409245719 YDQAMUFSECPQNC-DEDYPNTBSA-N 496.412 6.044 0 40 JKAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2C)cc1 409358395 FVBAXEJASRWHKJ-UHFFFAOYSA-N 491.480 5.359 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409412735 ZUPIKADBSOADJQ-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@H](C(=O)N(Cc3ccccc3)Cc3ccc(C(=O)O)cc3)[C@H]2C1 585091723 FAPAEQAVENWFDL-SDHSZQHLSA-N 492.616 5.197 0 40 JKAB Cc1nc2ccc(C(=O)N3CCCCCCN(C)C(=O)c4ccccc4O[C@H]4CCCC[C@H]43)cc2[nH]1 643582064 KBASEQQRQWKFSY-VPUSJEBWSA-N 488.632 5.350 0 40 JKAB COc1ccccc1CCC(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1CC(C)C 643582349 UHRYDNBSUIYBPH-SANMLTNESA-N 472.629 6.076 0 40 JKAB COc1ccc([C@H](CC(=O)N[C@H]2[C@H]3CCC[C@H]2C2=C(CCCC2)C3)c2oc(C)cc(=O)c2O)cc1 1547139551 SRRDCPSCIWHXGD-GGHZGINBSA-N 477.601 5.360 0 40 JKAB biogenic COc1ccc(Cl)cc1C(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 648754 ARRRBTWCVRVOME-UHFFFAOYSA-N 465.962 5.483 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 709163 MMTGMHMDLJBRKN-SWLSCSKDSA-N 461.296 6.164 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccc(Cl)cc3C)[C@H]2c2ccccc2OC)cc1 720733 OBGZGQXZAIQABT-DNQXCXABSA-N 465.933 5.369 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865871 AXGCSSKRRNJHGZ-AAEUAGOBSA-N 461.296 6.164 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2)n1-c1cccc(Cl)c1 882833 ZQMDKNOYXIHOOC-MRXNPFEDSA-N 464.978 5.716 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)Nc1ccccc1Cl 916212 CTZXGKFFUHJGEI-UHFFFAOYSA-N 464.978 5.290 0 40 JKAB Cn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccccc1Br 976247 ZVPNZFFHLVJUPG-UHFFFAOYSA-N 453.365 5.129 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)Cc2c(F)cccc2Cl)cc1 1107077 QUGFFMVBQJEMQT-UHFFFAOYSA-N 496.991 5.770 0 40 JKAB CCCc1cc(=O)n2c(C(=O)Nc3ccc(C)cc3C)c(C(=O)Nc3cccc(C)c3C)sc2n1 1320812 OWYULLKQXMWVHZ-UHFFFAOYSA-N 488.613 5.447 0 40 JKAB Cc1ccc(-n2ncc3c(SCC(=O)N(Cc4ccccc4)c4ccccc4)ncnc32)cc1 1346387 JDOXBVNOAWPFEY-UHFFFAOYSA-N 465.582 5.449 0 40 JKAB Cc1cc(C)cc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)s2)c1 1365960 NNKILIRNMUGVPH-HXUWFJFHSA-N 452.542 5.759 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(-c2ccc(Cl)cc2)o1 1414966 NJKXZBHZMISYIQ-UHFFFAOYSA-N 459.752 6.738 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccccc1Br 1888418 ZESVSXQTVSZEPL-UHFFFAOYSA-N 477.745 7.316 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12 2092569 XKEDWVLUXONWEN-QHCPKHFHSA-N 493.600 5.845 0 40 JKAB biogenic CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCc1ccccc1F 2107250 OQXWNCUGHVSQFX-UHFFFAOYSA-N 460.501 6.210 0 40 JKAB biogenic O=C(Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c12)c1ccc(Cl)cc1 2158775 KFNSIRYAZPTLSM-UHFFFAOYSA-N 474.010 7.415 0 40 JKAB CCc1ccc([C@@H]2N(Cc3ccccc3)C(C(C)=O)=NN2c2ccc(Cl)c(Cl)c2)cc1 2177900 LMYAVBPQFFNVIJ-RUZDIDTESA-N 452.385 6.479 0 40 JKAB Cc1ccc([C@@H]2CC(=O)c3cnc(Nc4nc(-c5ccccc5)c5ccccc5n4)nc3C2)cc1 2238469 RCVLPXFZJUWIRD-NRFANRHFSA-N 457.537 6.052 0 40 JKAB Cc1nnc(Nc2ccc(Oc3ccc(Nc4nnc(C)c5ccccc45)cc3)cc2)c2ccccc12 2282772 RKQCYDXVGRRHRK-UHFFFAOYSA-N 484.563 7.469 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)c1 2342550 RHCMTZQSQIRPCZ-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2394991 UVQAEZSNTWTYGJ-QFIPXVFZSA-N 490.006 5.039 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)s1 2403144 SFQDAWIABGGDOO-FQEVSTJZSA-N 479.989 5.908 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2cccc(OC)c2)cc1 2442953 BNFKFTCYZOBCMT-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)NCCC1=CCCCC1 2726154 MEMMBFITRWMBID-SFHVURJKSA-N 476.602 5.150 0 40 JKAB Cc1cc(C)c2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)sc2c1 3175380 LHKSJPCSOOLGKY-UHFFFAOYSA-N 458.974 6.672 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1Cl 3219690 JCPQIUGQSMRENV-UHFFFAOYSA-N 455.366 5.976 0 40 JKAB CCSc1nnc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)s1 3220981 MZDPCIONDYLUNX-UHFFFAOYSA-N 471.405 5.880 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 3244164 UDLXQRMWSUACST-SANMLTNESA-N 491.012 5.556 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3c(Cl)cccc3Cl)nc3ccccc3c2=O)c1 3263030 DDYRIWDZXZNGPJ-UHFFFAOYSA-N 486.380 5.432 0 40 JKAB Clc1ccc(-c2csc3ncnc(Sc4ncnc5sc6c(c45)CCC6)c23)cc1 3267833 VRDKFXRDHXXFLR-UHFFFAOYSA-N 453.017 6.656 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1ccncc1 3301332 OFNMAWZFRRGBHJ-HNAYVOBHSA-N 456.015 5.078 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)N(C)CC(=O)Nc1c(C)cccc1C 3326285 BQNXTKDKKGQLPK-LJQANCHMSA-N 493.629 5.106 0 40 JKAB C[C@H]1CCc2c(sc(NC(=O)c3oc4ccccc4c3CSC3CCCCC3)c2C(N)=O)C1 3327074 NJEMBWYTEWNYBE-HNNXBMFYSA-N 482.671 6.536 0 40 JKAB O=C(COC(=O)c1cc(Br)ccc1Cl)Nc1cc(Cl)ccc1Oc1ccccc1 3370293 JJDSHDXZWOJKIN-UHFFFAOYSA-N 495.156 6.344 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)/C=C/c3cnc4ccccc4n3)cc2)cc1 3381076 GVLYZCQVJMXJGZ-QGOAFFKASA-N 495.579 6.305 0 40 JKAB CCCCCN(C(=O)c1ccccc1C(=O)N(CCCCC)c1ccccc1)c1ccccc1 4727083 JOAJJYAELVGHMO-UHFFFAOYSA-N 456.630 7.361 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3cc(-c4ccncc4)nc4ccccc34)cc2)cc1 6146568 HEDUQGODKFYHFB-UHFFFAOYSA-N 487.603 8.029 0 40 JKAB Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1C 6320785 OFWWGBDYBPMVKC-UHFFFAOYSA-N 459.590 5.361 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccccc4C)c(N)c23)cc1OC 6444166 HUZPBYLXTWMWLQ-UHFFFAOYSA-N 495.604 6.790 0 40 JKAB CCCc1oc2c(cc(NS(=O)(=O)c3cc(C)ccc3C)c3ccccc32)c1C(=O)OCC 8439223 QJNOGUXZERHTGR-UHFFFAOYSA-N 465.571 6.133 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N[C@@H](C)c4ccccc4)c(Cl)c3N2)cc1 8444552 YCBPAYVZVHKZLK-QGTPRVQTSA-N 462.903 5.996 0 40 JKAB CCCCSc1nnc2c(n1)O[C@@H]([C@H]1CC=C(C)C[C@@H]1C)Nc1ccc(Br)cc1-2 8452858 UHCQCXZPMIPCEM-UVFQYZLESA-N 475.456 6.316 0 40 JKAB FC(F)(F)c1ccc(COc2cccc3ccc(N4CCC(Cc5ccccc5)CC4)nc23)cc1 8769518 SZQQADBHQAYUNV-UHFFFAOYSA-N 476.542 7.292 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810301 MBXBFJFSUANLLI-UHFFFAOYSA-N 460.958 5.657 0 40 JKAB CCn1c2ccccc2c2cc(-n3c(-c4cccc(Cl)c4)nc4nc5ccccc5nc43)ccc21 8836492 DIFJBTMLJFTKCI-UHFFFAOYSA-N 473.967 7.417 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1=O 8871283 XNEOWFQHLNYLCI-QGZVFWFLSA-N 463.940 5.796 0 40 JKAB Cn1c(S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nnc1-c1ccc(Cl)cc1 8893543 GFRFMNMTGDXNNT-SFHVURJKSA-N 475.401 5.103 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 8901549 BCXJZBUETFNOSF-UHFFFAOYSA-N 484.383 5.217 0 40 JKAB O=C(CCS(=O)(=O)c1cc(Cl)ccc1Cl)OCC(=O)c1ccc(-c2ccccc2)cc1 8918698 AJFIONMQJSOCKE-UHFFFAOYSA-N 477.365 5.250 0 40 JKAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(Cl)c4Cl)o2)N3)C1 8921347 VTEGKNJLWMREJP-LJQANCHMSA-N 492.384 6.258 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3cccc(Cl)c3)nc(SCc3ccc(F)cc3)c1C2 9116361 HTMMHEVZHGGPEJ-UHFFFAOYSA-N 479.964 6.121 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@@H](c1ccccc1)N2 9215640 XEQIDEDCLMMJGU-QBCCSFBISA-N 485.975 5.738 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1 9238157 PVDTUTJNZCWUJR-SFTDATJTSA-N 495.530 5.670 0 40 JKAB O=C(CSc1nnc(CNC(=O)c2ccccc2C(F)(F)F)n1-c1ccccc1)c1ccccc1 9369022 OAOFNRKHSASYEL-UHFFFAOYSA-N 496.514 5.191 0 40 JKAB CCc1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)c2c1 9430863 RAGLLEUMZJYJJA-UHFFFAOYSA-N 462.571 5.640 0 40 JKAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c1 9492965 MTYDCEWGIRWBFS-UHFFFAOYSA-N 463.795 5.364 0 40 JKAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccccc2COc2ccccc2)c1C 9594863 KKODUYXGWRYEMY-RUZDIDTESA-N 472.585 5.142 0 40 JKAB O=c1c2c3c(sc2nc(SCc2cnn(-c4ccccc4)c2)n1-c1ccccc1)CCCC3 9614315 PCBCSSYMHKGSKB-UHFFFAOYSA-N 470.623 5.804 0 40 JKAB Cc1csc(SCc2c(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)oc3ccccc23)n1 9619260 UACWTXKRFNIKDN-CYBMUJFWSA-N 465.556 5.462 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccccc2F)cc1 9679177 XWHNCELRFXRXOW-HSZRJFAPSA-N 462.322 6.037 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 9699836 ZWOJLBVCATZXLY-SANMLTNESA-N 476.532 5.633 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)sc2C)cc1 9714754 AAPHWOJJDCXFMY-UHFFFAOYSA-N 479.583 5.180 0 40 JKAB CCCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cc(C)ccc3C)c2=O)CC1 9725763 SEJZSUVERJONPW-UHFFFAOYSA-N 495.689 5.003 0 40 JKAB C=Cc1ccc(Cn2c(=O)n(CC3CCC(C(=O)NCCCCC)CC3)c(=O)c3sccc32)cc1 9725775 QQNSKMWMEAGBNK-UHFFFAOYSA-N 493.673 5.029 0 40 JKAB COc1ccc(-c2nc(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)cs2)cc1OC 9866181 RKIGEWWJASKTAY-UHFFFAOYSA-N 475.574 5.065 0 40 JKAB CC(=O)N1CCN(c2ccc(Oc3nc(-c4cccs4)nc4sc(C)c(C)c34)cc2)CC1 9870523 RXAJPDAWTQGXCK-UHFFFAOYSA-N 464.616 5.497 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N1CCC(c2nc3ccccc3o2)CC1 9883093 VMRZWNLPNUTJPD-ZHACJKMWSA-N 464.928 5.534 0 40 JKAB C[C@H](c1nnc(SCc2ncc(-c3ccccc3)o2)n1-c1ccc(F)cc1)N1CCCCC1 9952094 ZNICIJFUIPPPHG-GOSISDBHSA-N 463.582 5.901 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccccc1-c1ccccc1)S(C)(=O)=O 10332714 HRAGTWJCFDALAI-UHFFFAOYSA-N 456.995 5.500 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Br)c(C)c3)c2)cc1 10361384 DMCJTEFIBMZRNK-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB O=c1c2ccccc2nc(CSc2nccn2-c2ccc(Br)cc2)n1Cc1ccco1 10380288 AKENLOPECPNNSR-UHFFFAOYSA-N 493.386 5.278 0 40 JKAB Cn1cccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(F)c(Cl)c1 12477746 XQRJEOQDEVPXCW-XMMPIXPASA-N 488.028 5.645 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1(c2ccc(Cl)cc2)CCCC1 12549257 DLBGYAUUFAONDZ-UHFFFAOYSA-N 473.013 5.425 0 40 JKAB CCOc1cc(C(=O)OCC(=O)N(CC)c2cccc3ccccc23)cc(OCC)c1OCC 12563424 YXYROCOSHBCZAS-UHFFFAOYSA-N 465.546 5.246 0 40 JKAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(-c3ccccc3)cc2)NC(=O)N1 12620709 MZIZPSNICQWZRH-JOCHJYFZSA-N 451.448 5.639 0 40 JKAB Cc1cccc2cc(CN(Cc3ccccc3Cl)C(=O)c3ccc(Br)cc3)c(=O)[nH]c12 12643686 JSTNMTZFKZIEEJ-UHFFFAOYSA-N 495.804 6.095 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(Cl)cc3)C(=O)NC3CCCCC3)c(=O)[nH]c2c1 12708070 CTHNAKGYAZJACE-UHFFFAOYSA-N 453.970 5.235 0 40 JKAB Cc1nc2cc(NC(=O)c3cc(S(=O)(=O)Nc4ccc(C)c(Cl)c4)ccc3Cl)ccc2o1 12755905 MVCITUQVLTYADM-UHFFFAOYSA-N 490.368 5.805 0 40 JKAB COc1ccc(CN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)[C@@H](C)Cc2cccs2)cc1 12779100 LKCXGKLMBDIJGO-KRWDZBQOSA-N 496.633 5.633 0 40 JKAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCc1ccc(Cl)c(Cl)c1 12852975 FUJQRGIWUBMNQZ-UHFFFAOYSA-N 465.324 5.343 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nnc(Nc4ccccc4C)s3)n2)cc1 13133049 YDWUHYUPMCYUPC-UHFFFAOYSA-N 469.617 5.453 0 40 JKAB C[C@@H](Sc1nnc(-c2cccc(Cl)c2)o1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13164290 XUMWGQCNXMDVIM-SNVBAGLBSA-N 478.933 5.911 0 40 JKAB Cc1cc(C)cc(C(=O)N[C@@H](c2ccncc2)[C@@H](NC(=O)c2cc(C)cc(C)c2)c2ccncc2)c1 13212885 CVEGYFDKGDLPCY-NSOVKSMOSA-N 478.596 5.353 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)nc2ccccc12 13389655 QYYUFEJOICPIRN-UHFFFAOYSA-N 454.382 6.643 0 40 JKAB COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)c1 13497819 YXFKZYXQXPCCGQ-RUZDIDTESA-N 498.670 5.198 0 40 JKAB COC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13498233 XBSXLEIVZKFLGA-AREMUKBSSA-N 490.625 5.219 0 40 JKAB COc1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1OC 13502315 MIHHRLPOUPXKID-SANMLTNESA-N 491.563 5.075 0 40 JKAB COc1ccc(CC(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C2CCCCC2)cc1OC 13567038 YYXOIXUIOHTFLV-UHFFFAOYSA-N 469.969 5.311 0 40 JKAB CSc1cccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)c1 13583751 CYVODBRHDFDRIY-UHFFFAOYSA-N 452.601 5.111 0 40 JKAB Cc1ccc(C(=O)Nc2cc(C(F)(F)F)c(Br)cc2Br)c2ccccc12 13614777 HINGQTWDEWJADP-UHFFFAOYSA-N 487.113 6.944 0 40 JKAB O=C(c1ccc(Br)cc1)[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 13616427 BVOZLMIJXSZLEV-NZQKXSOJSA-N 467.750 5.855 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1OC 13685505 RDGKJDBPFQYTET-HXUWFJFHSA-N 498.579 5.236 0 40 JKAB COc1ccccc1-c1nn(Cc2ccc(Cl)cc2Cl)c(-c2ccccc2OC)c1Cl 13960743 ILAQXBDGWWFCDJ-UHFFFAOYSA-N 473.787 7.243 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cc(Cl)ccc1OC 14084776 KKQXBNYOTOQZHG-UHFFFAOYSA-N 452.967 5.511 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 14088180 VTSWXFNKCYONPW-UHFFFAOYSA-N 471.797 5.568 0 40 JKAB CC(C)Oc1cccc(C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)c1 14272054 YMNQCZFDAGVTOK-UHFFFAOYSA-N 457.382 7.310 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)c3)oc2c1 14277897 HGYWRZDISPOOOI-UKTHLTGXSA-N 489.358 8.022 0 40 JKAB Cc1cc(C)cc(N(C(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)c2nc3ccccc3s2)c1 14680344 JYLKTKARDHJEJU-LJQANCHMSA-N 471.582 5.782 0 40 JKAB Fc1cc(Br)ccc1CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 15979369 XDLZGSYAEPQOCS-UHFFFAOYSA-N 461.787 6.932 0 40 JKAB O=C(O)c1ccc(N(CCN(c2ccccc2)c2ccc(C(=O)O)s2)c2ccccc2)s1 16487776 WTORPZWNKDKGRJ-UHFFFAOYSA-N 464.568 6.182 0 40 JKAB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1cccc2ccccc12 18142991 CYTOJUVSNMBZAE-UHFFFAOYSA-N 482.605 6.661 0 40 JKAB CCc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccc(OC)cc3)c2c1 20382554 NLQKNEUOEOLBNK-UHFFFAOYSA-N 466.990 5.904 0 40 JKAB Cn1nccc1C(=O)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1Cl)CCCCC2 20427512 NNVNVMYTMZAUHO-UHFFFAOYSA-N 463.390 5.562 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448561 YVEYOQGUFCPVAK-ZDUSSCGKSA-N 495.815 6.039 0 40 JKAB Cc1cccn2c(=O)cc(COc3cccc(NC(=O)Nc4ccccc4C(F)(F)F)c3)nc12 21099962 CSHPZUXIWOWFPS-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB CCOc1ccccc1N1CCN(Cn2c(=S)n(-c3cccc(C)c3)c3ccccc32)CC1 21486439 WGLQGYAOUPAGIA-UHFFFAOYSA-N 458.631 5.648 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 21576251 XCLFZOSGTZGJRA-VGOFMYFVSA-N 485.971 5.701 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 21595966 JRTOYUCDSAVZTC-UHFFFAOYSA-N 469.310 6.193 0 40 JKAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 22274653 MZULAGAMDLENTD-UHFFFAOYSA-N 476.529 5.452 0 40 JKAB Cc1occc1-c1nnc(SCc2coc(-c3ccc(Cl)cc3)n2)n1Cc1ccccc1 23989438 HWSALVPRYCZGQC-UHFFFAOYSA-N 462.962 6.496 0 40 JKAB CC1CCN(C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC(=O)c2ccccc2)CC1 27025134 WURVERPYLBRPRP-KQWNVCNZSA-N 483.395 6.283 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C 28607159 JUNYZEPHTIOUPO-UHFFFAOYSA-N 471.991 5.055 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1Cl 32116507 MCOMPSNXHDMYRZ-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB CCc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)cc1 32622474 ANIVUOUZDGPDGG-UHFFFAOYSA-N 475.614 6.874 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)c1 33000461 YESWTEDRULJCQY-UHFFFAOYSA-N 451.548 5.727 0 40 JKAB CCOc1ccc(NC(=O)COc2ccc(-c3noc(-c4ccc(C)cc4)n3)cc2OC)cc1 33013163 REENGGJJPZWLNN-UHFFFAOYSA-N 459.502 5.137 0 40 JKAB S=C(Nc1ccccc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 39404540 SYYDJKMBCPYRHT-KXENESABSA-N 492.475 7.987 0 40 JKAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccc(OC(F)F)cc1)N1CCc2ccccc21 44088099 CFOWSDMHRGYENZ-UHFFFAOYSA-N 477.536 5.822 0 40 JKAB C[C@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc(C(C)(C)C)cc1 44947311 MRKXGUXGFGWMIY-KRWDZBQOSA-N 471.022 5.929 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 46078981 GALBHODXYVEUHM-UHFFFAOYSA-N 453.311 5.434 0 40 JKAB COc1ccc(OC)c([C@H](C)N(C(=O)COc2ccc(C(C)C)c(C)c2)c2cnn(C)c2)c1 58268024 XUOQXIFWJBTUFG-IBGZPJMESA-N 451.567 5.042 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc2ccccc2c1 59559108 UHNATFYGPVPUCI-UHFFFAOYSA-N 498.627 5.428 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O 67209038 WVCGLZBZWBJDHC-UHFFFAOYSA-N 475.517 5.505 0 40 JKAB O=C(CN1C(=O)C(c2ccccc2)=NC12CCCCC2)Nc1cc(C(F)(F)F)ccc1Cl 71327968 IBHAPUUOJLXRNT-UHFFFAOYSA-N 463.887 5.289 0 40 JKAB CC(C)(C)OC(=O)NCCCC(=O)c1cccnc1N(C(=O)OC(C)(C)C)C1CCCCC1 72215726 SCDKWIRTDDENPS-UHFFFAOYSA-N 461.603 5.643 0 40 JKAB CCOc1cc(/C=C2\SC(=S)N=C2O)cc(Br)c1OCc1ccccc1F 83298915 WUDKFVOIMMLWSD-SXGWCWSVSA-N 468.369 5.895 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 95949892 PPMUFCXCVKVCSV-PZEVSAETSA-N 468.722 7.530 0 40 JKAB CCc1cccc(CC)c1N(C(C)=O)c1nc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cs1 96924563 JSCALZYVIWTLSA-FYJGNVAPSA-N 463.534 5.436 0 40 JKAB O=S(=O)(Nc1ccc(Br)cc1)c1cc(Br)cc(C(F)(F)F)c1 98073027 ASHVFQZCHHFMMM-UHFFFAOYSA-N 459.081 5.031 0 40 JKAB C[C@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)[C@@H]1C[C@H]2CC[C@H]1C2 103088018 JAPSCGSOTQKMDC-CYDGBPFRSA-N 468.932 5.685 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1cccc2ccccc12 106680410 NIZUBDNPVHNJGD-ONUIUJJFSA-N 495.556 6.304 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)c1 107951865 DXQMPNYXNQECJR-UHFFFAOYSA-N 486.999 7.379 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)cc1 222596183 WLBYEOQPENCBNZ-AMCKHAKVSA-N 460.599 5.554 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc2Cl)c(C)c1 222934729 OAGHNQJBOAUGNZ-LJQANCHMSA-N 497.060 6.127 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1)c1ccc2c(c1)CCCC2 223056372 JAKINAMFDANGDD-HHHXNRCGSA-N 490.669 6.173 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 223088490 OGJCTXZSJMGRRX-IRXDYDNUSA-N 451.007 5.044 0 40 JKAB O=C(NCc1ccncc1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223137006 ANCJWOXQOPDUMH-MUUNZHRXSA-N 498.026 5.234 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 223226009 LUOHAVDXQOOMNY-XMMPIXPASA-N 454.680 5.567 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)ccc2Cl)c1 223428713 WLLBVWVHCHDEBA-HXUWFJFHSA-N 485.049 6.174 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1C 223447237 JSFHBQIUYCKSMY-GOSISDBHSA-N 497.488 5.338 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 223455498 ZCHISCJHJWGLJZ-MHZLTWQESA-N 492.660 5.452 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 223484175 QEQHJBCKVMOIDW-RLWLMLJZSA-N 479.020 5.274 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 223538808 ILAVGJZCKPCCOS-NRFANRHFSA-N 479.448 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 223546739 PCEOGRWOIQDKKM-WXVAWEFUSA-N 477.048 5.827 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(C)c1 223684615 CGECCJNEMFNPTJ-VWLOTQADSA-N 483.439 5.621 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)cc1 223696613 BZXXPZFDEVMMLG-AMGIVPHBSA-N 460.593 5.231 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 223814684 WBZNSFSAXFUGBB-INIZCTEOSA-N 465.446 5.562 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N(C)C)cc1 223904918 LCONMLJHPZLDMB-IZZNHLLZSA-N 453.615 5.424 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223932337 VBWAPBVTEYFXLI-GOSISDBHSA-N 461.433 5.629 0 40 JKAB O=C(NCCOCc1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224121547 SBJVZJAAXRSVEZ-AREMUKBSSA-N 481.017 5.061 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 224183815 FINKEALFUJHCGE-NRFANRHFSA-N 467.462 5.479 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224195019 WZHWJQJOBFCPAO-HHHXNRCGSA-N 488.697 5.950 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C 224199288 PWHBQAZNCZZRJL-VWLOTQADSA-N 479.020 5.194 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Cl)c1 224560089 ARYUQODNZIKWIQ-BJKOFHAPSA-N 460.990 5.711 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1 224802067 HYCCEPUCBHILGJ-QGZVFWFLSA-N 495.845 5.042 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)c1cccc(F)c1 224802730 AKNOWIFQYLIIPT-UHFFFAOYSA-N 474.557 5.296 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC1CCCCC1 224876012 XBQZDCJSNNASPD-SFHVURJKSA-N 461.433 5.711 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224877635 YOPSQIQIFVZVMI-HNNXBMFYSA-N 471.425 5.309 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c1 224916480 XQMGRXCYSIQCPB-DQEYMECFSA-N 486.572 5.284 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccc(F)cc2)o1)N1CCN(C/C=C/c2ccccc2)CC1 224928898 LJNYLOYPMPEPNG-RMKNXTFCSA-N 467.544 5.619 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225051605 ILNFQXPYKJKBOX-IZZNHLLZSA-N 471.605 5.486 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 225056614 YYWJXNJHGCZWST-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1Cl 225098189 BLXOKLXUFGHJIO-DEOSSOPVSA-N 475.460 6.101 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225198451 VAZHCNRUUXOGFD-FCHUYYIVSA-N 477.048 6.194 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225275114 RGJGRWRJCMUNQC-HHHXNRCGSA-N 460.593 5.681 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 225300780 ZWMHJSTZCBCQIQ-ROUUACIJSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1F 225323044 OFGRKKXQAWQUMM-VWLOTQADSA-N 486.653 5.324 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 225343012 RQRDEXAYDASVGU-NDEPHWFRSA-N 488.697 5.785 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)nc1 225363713 RFRAFWRBLGMMDR-VSGBNLITSA-N 495.652 6.074 0 40 JKAB C[C@@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1 225529094 QDSZZDMGYLNMRY-LJQANCHMSA-N 475.460 6.697 0 40 JKAB CN(C)CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1 225582386 PMPMAMLFHOLKIR-UHFFFAOYSA-N 451.394 5.011 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 225612468 GPDBEEMETLVVHX-QGZVFWFLSA-N 465.421 5.438 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)c1 225645763 BYWFUYHYCLUJKG-CLJLJLNGSA-N 475.662 5.391 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1snnc1-c1ccc(Br)cc1 225786023 FQGJPXHFMOREOH-UHFFFAOYSA-N 486.778 6.666 0 40 JKAB COc1ccc(OC)c(-c2cc(C(=O)N3CCCC[C@H]3c3ncc(Cc4ccccc4)o3)[nH]n2)c1 257222567 DTTXZLKWQYAQEW-DEOSSOPVSA-N 472.545 5.040 0 40 JKAB Cc1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c(OCc2ccc(Br)cc2)c1 257261442 LHIJQKZHUMWVRV-UHFFFAOYSA-N 494.794 5.109 0 40 JKAB CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H]5CO[C@@H](C(C)(C)O)[C@H](O)C5)CC[C@]4(C)C3=CC[C@H]12 257533221 RNETYSXHFSDFMM-GBEDIVSCSA-N 472.710 5.698 0 40 JKAB biogenic,in-vitro CCn1c(SCC(=O)Nc2ccc(C(F)F)cc2)nnc1-c1cc(Br)ccc1O 408544235 UIYYPIINXIBSJW-UHFFFAOYSA-N 483.338 5.102 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1F 408556579 JPDARPZPTJAXKW-XMMPIXPASA-N 492.399 6.889 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1cccc(Cl)c1 408559044 VDXKBEQEWVMPRP-UHFFFAOYSA-N 465.358 5.445 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(Cl)cc2)c(C)c1 408580525 RDWGBNNTRGGVJO-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1cccc(C)c1NC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Cl)ccc21 408581841 USTCTPRGCYERJM-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccccc3Oc3ccccc3)cc2)cc1 408590955 HJXKWWUVHUUWBE-UHFFFAOYSA-N 486.593 6.159 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)CCc2ccccc2)ccc1Cl 408620263 NNFODONFGOZLLZ-SFHVURJKSA-N 456.995 5.200 0 40 JKAB C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C1)C(=O)c1ccccc1 408637345 IUUPOUHAWFYJGY-IFMALSPDSA-N 485.580 5.944 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4cc(Cl)ccc4C)CC3=O)cc2)cc1 408650994 ALTNDSIWMNEYNQ-IBGZPJMESA-N 492.959 5.284 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(Cl)cc2)cc1 408693761 DBXPXDOUEUTZIH-UHFFFAOYSA-N 480.955 6.941 0 40 JKAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)cc1 408694872 NLQJJXZKZMVGDS-UHFFFAOYSA-N 492.972 5.120 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2ccc(F)cc2)c1C 408694996 NOPYVVXMUQZPRN-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408695988 YCTLHYALICLLTM-RUZDIDTESA-N 495.000 6.090 0 40 JKAB CCc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 409027432 HWVFRARAQDWNQV-UHFFFAOYSA-N 462.493 5.102 0 40 JKAB COc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 409028877 SBRNCCFEZYAHFV-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccccc1F 409062004 LMYIGPRHNMVBTI-UCQKPKSFSA-N 483.948 6.698 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)Cc2cccc(C)c2)cc1 409065472 SNHYWFKKCRSZBM-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)NC1=S 409081297 GYZUTXLDIVERBF-MFOYZWKCSA-N 455.794 5.693 0 40 JKAB CCOC(=O)c1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2ccccc2)c1C 409113866 JFBAVZGNYSHBNR-UHFFFAOYSA-N 466.603 5.640 0 40 JKAB CCCc1sc2nc(SCC(=O)c3ccc(Cl)cc3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409115273 IFQYZYVOKUQWQV-UHFFFAOYSA-N 499.057 6.345 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccccc1 409115808 HLIIXHYJZVPKRC-UHFFFAOYSA-N 459.973 7.722 0 40 JKAB CCOc1cc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)ccc1OCC(C)C 409122052 WXGQJUZULXRPMO-QHCPKHFHSA-N 465.546 5.186 0 40 JKAB C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21 409141955 JVODRTOPIOZPOG-JYBCESJWSA-N 459.571 5.283 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1Br 409155505 IWZRFNODNWYCKP-CXUHLZMHSA-N 483.181 5.457 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccc(Br)cc1 409157541 VEPVGDQEHDAKNB-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB O=C1N/C(=C\c2cc(Br)ccc2OCc2ccccc2F)C(=O)N1Cc1ccccc1 409196875 ZNACOPLRGCAXBC-BKUYFWCQSA-N 481.321 5.260 0 40 JKAB Cc1ccc(C2=N/C(=C/c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)C(=O)O2)cc1Cl 409205971 LDPNFGNKIZNHMX-SSDVNMTOSA-N 472.755 6.879 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc(F)c4)cc3)C2=O)cc1 409249028 MLWTTZSEWZUPOD-OEAKJJBVSA-N 492.528 5.088 0 40 JKAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccccc4)c3)C2=O)cc1 409330744 LTWBVBHGZKVYOS-LFVJCYFKSA-N 472.566 6.277 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCC(C)C 409347984 OASRIFMWBMPQQA-UUYOSTAYSA-N 473.978 5.693 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)cc1Cl 409363197 UZARMZBWYANYLK-UHFFFAOYSA-N 491.798 5.683 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1 409369449 BURBLSGHPQTNAV-GOSISDBHSA-N 468.884 6.387 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1Br 409374315 MFFLUALKHNVFRV-VCHYOVAHSA-N 489.391 5.058 0 40 JKAB COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1C 409409858 JOWJEUWVFBEWJU-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)Cc1ccc(Cl)cc1 643564611 VQOLIPAPTXXUIK-QFIPXVFZSA-N 457.014 5.071 0 40 JKAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)Cc3ccccc3C)C[C@H]2Oc2ccccc2C1=O 643582287 QOESUGBMQTVAEK-VSGBNLITSA-N 492.660 5.029 0 40 JKAB Cc1ccc(CN2Cc3ccccc3CC3(CCN(C(=O)c4ccc(C)cc4C)CC3)C2=O)cc1 1565552703 TVCJCWBLCPFPTI-UHFFFAOYSA-N 466.625 5.619 0 40 JKAB O=C1[C@@H](Cc2ccccc2)CN=C(N2CCC(Cc3ccccc3)CC2)N1Cc1ccccc1 1615056838 BBLPNOFSDGXPIJ-NDEPHWFRSA-N 451.614 5.198 0 40 JKAB CCOc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 649357 VHOLMYACXQISJV-UHFFFAOYSA-N 487.629 5.626 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(Cc2ccccc2)n1CCc1ccccc1 904483 MGNTVEABSUKMGM-OAQYLSRUSA-N 468.626 5.182 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCC(=O)Nc4ccccc4C)cc3)C2=O)cc1 1013140 VHDKHTKMNDWTSG-IWIPYMOSSA-N 472.566 5.557 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1Cc1cccs1)Nc1ccc(Cl)cc1 1073420 IKZKJNBYNJYZOI-IBGZPJMESA-N 490.437 5.586 0 40 JKAB O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1cccs1)Nc1ccc(Cl)c(Cl)c1 1100647 YZZHRKKWPZPOJG-KRWDZBQOSA-N 460.342 5.051 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327177 XTKSBSHGLAXVHT-UHFFFAOYSA-N 459.977 6.021 0 40 JKAB CCCOC(=O)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc2c1 1770917 XSMJXXCHQPLVKI-UHFFFAOYSA-N 484.426 7.197 0 40 JKAB CCOc1ccc(OCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1824982 UPSFFCIULROMMD-UHFFFAOYSA-N 462.977 6.365 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)cc4C)cc3O)nc2c1 1846299 AJASFKIZIRNEMX-MRXNPFEDSA-N 473.598 6.458 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C)cc4C)c3)nc2c1 1860020 SRTWINUKQHJNTG-QGZVFWFLSA-N 457.599 6.752 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(F)cc3)c12)Nc1cc(Cl)ccc1Cl 1915556 CDVCNQFMMTXADG-UHFFFAOYSA-N 464.374 6.535 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)cc2)cc1 1953715 JUMBUUKUNPHPSI-UHFFFAOYSA-N 480.008 5.845 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 2052212 PETQXUBURZGEHK-UHFFFAOYSA-N 477.593 5.374 0 40 JKAB Cc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccc(C(C)C)cc3)C2=O)cc1 2151887 QVJQXVOPWZQHPZ-FIBWVYCGSA-N 477.608 5.485 0 40 JKAB biogenic Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCC(Cc4ccccc4)CC2)CCCC3)cc1 2186357 CKCDHDWCZJSJEO-UHFFFAOYSA-N 472.654 6.283 0 40 JKAB CCOc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2ccccc2Cl)cc1O 2341839 UNUPMQXKUUIRJO-UHFFFAOYSA-N 463.921 5.855 0 40 JKAB biogenic Cc1c(OC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)ccc2c3c(c(=O)oc12)CCC3 2391804 KVQBIGLMZDEXJS-RUZDIDTESA-N 483.520 5.163 0 40 JKAB COc1cccc(-c2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2ccc(Cl)cc2)c1 2446297 BPJWQASVFOMSCT-UHFFFAOYSA-N 475.923 6.907 0 40 JKAB Cc1cccc(C)c1Nc1nnc(S[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)s1 2640298 KOZCOWKTIJXVKS-OAQYLSRUSA-N 488.682 6.608 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2-c2ccccc2C)c1 2684229 PJOXHZZTJXLOHL-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3Br)c3ccccc3n2)o1 2740789 DXVIIHLBPOXGRJ-UHFFFAOYSA-N 486.163 6.581 0 40 JKAB CC[C@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)N[C@@H](C)c1ccccc1 2768664 XUQLKXIJXYXSHS-FNZWTVRRSA-N 453.611 6.559 0 40 JKAB O=P(Oc1ccccc1)(Oc1ccccc1)[C@@H](NS(=O)(=O)c1ccccc1)c1ccc(F)cc1 3164318 HUJTXAFHLNZPHP-RUZDIDTESA-N 497.484 6.154 0 40 JKAB Cc1nn(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C)c1Sc1ccccc1 3198288 NIARHAKLZGRSDC-UHFFFAOYSA-N 452.501 7.025 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 3229046 NROVOLQYWSKWBP-XMMPIXPASA-N 474.607 5.169 0 40 JKAB O=S(=O)(c1cccs1)N(Cc1ccccc1)C[C@H](O)COc1ccc2oc3ccccc3c2c1 3238712 RBWFXGQOFBCHNG-FQEVSTJZSA-N 493.606 5.278 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2CC(C)C)cc1 3297431 QWXGWWPNNDNSOV-UHFFFAOYSA-N 492.567 5.825 0 40 JKAB O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccccc1Oc1ccccc1 3338462 PQNJYAOGULYYEG-UHFFFAOYSA-N 455.354 6.534 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2coc3cc4c(cc23)CCC4)cs1 3426128 QPHHCOZLWSFGBN-UHFFFAOYSA-N 460.555 5.154 0 40 JKAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc4ccccc4c3)C2=O)o1 3764407 AYQADJXQAJDIET-ZVHZXABRSA-N 475.953 6.998 0 40 JKAB FC(F)Sc1ccccc1NC(=S)NNc1c(Cl)c(Cl)nc(Cl)c1Cl 3771020 LWPWTDXRDZDLSG-UHFFFAOYSA-N 464.177 6.323 0 40 JKAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(Cl)cc1Cl 6144284 JILFUSIOPCHQCD-LBPRGKRZSA-N 499.397 5.040 0 40 JKAB Cc1ccc(-n2c(CNc3cccc(Cl)c3)nnc2SCC(=O)OC2CCCCC2)cc1 6280214 TUTUDAYXCXXXHW-UHFFFAOYSA-N 471.026 5.809 0 40 JKAB C[C@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1)c1ccccc1 6283114 FWSIEGMSBNRVOE-KRWDZBQOSA-N 463.603 5.027 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)cc1Cl 6288738 ILMRXQIEWLIWEM-UHFFFAOYSA-N 452.407 5.115 0 40 JKAB O=C(c1ccc(Br)cc1)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 8426708 BVOZLMIJXSZLEV-OFNKIYASSA-N 467.750 5.855 0 40 JKAB COc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1c1cccc(Br)c1 8427268 WXNBHDYGURSFBC-OAQYLSRUSA-N 486.207 6.576 0 40 JKAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N[C@@H](C)c4ccccc4)c(Cl)c3N2)cc1 8444550 YCBPAYVZVHKZLK-WBAXXEDZSA-N 462.903 5.996 0 40 JKAB Cc1cccc(C)c1OCCn1c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21 8606467 VFGODPJHNKBHDX-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB Cc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2ccc(Br)cc2)cc1 8614127 QDGLDGLXQDAXSI-UHFFFAOYSA-N 484.419 5.752 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2C)CC1=O 8755346 VFTUQKWIPOKHID-HSZRJFAPSA-N 453.586 5.897 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(C)cc2)CC1=O 8755383 VDDIVCURNONXIV-QHCPKHFHSA-N 453.586 5.897 0 40 JKAB FC(F)(F)c1cnc(Sc2nc3nccc(/C=C\c4ccc(Cl)cc4)n3n2)c(Cl)c1 8781688 UQXKDWXNXRHDMA-UTCJRWHESA-N 468.291 6.167 0 40 JKAB O=C(Cc1ccccc1)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 8791148 MYOWDZSOVKODPK-UHFFFAOYSA-N 486.928 5.122 0 40 JKAB COc1ccc(OCc2c(C(=O)Nc3ncc(Cc4cccc(C)c4)s3)oc3ccccc23)cc1 8818943 WINWQZFUTYBSTB-UHFFFAOYSA-N 484.577 6.628 0 40 JKAB O=C(Oc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1)C1CCCCC1 8833760 XLAAHHYVPMXDJM-UHFFFAOYSA-N 487.593 5.614 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)c1 8835577 OKRRIIOINBVTDS-UHFFFAOYSA-N 498.004 5.517 0 40 JKAB FC(F)(F)c1cc(C(F)(F)F)c2ccc(Oc3ccc(I)cc3)nc2n1 8855451 WHYLFHVPMKZEQR-UHFFFAOYSA-N 484.137 6.064 0 40 JKAB Cc1ccc(-c2cc(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c(-c3ccc(C)cc3)nn2)cc1 9196712 YWVHIIKILVWEHZ-UHFFFAOYSA-N 487.990 8.556 0 40 JKAB COc1cc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc(OC)c1OC 9303481 GVGBYAPDKATWFC-CPJSRVTESA-N 450.922 5.608 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)c1 9309472 OSSVISCBNDXWBP-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Cc1nn2c(N3CCC(Cc4ccccc4)CC3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 9345962 USKXXGYLAQWYQO-UHFFFAOYSA-N 473.064 7.115 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccco1 9380087 URVFBRLYKNQILQ-GOSISDBHSA-N 465.756 5.236 0 40 JKAB COc1ccc(-c2nc3n(Cc4ccccc4)c4ccccc4n3c2C(=S)Nc2ccccc2)cc1 9434539 JUJUNBLQHXKZRN-UHFFFAOYSA-N 488.616 6.801 0 40 JKAB Cc1ccc2nc(N3C(=O)c4oc5ccc(F)cc5c(=O)c4[C@@H]3c3ccccc3F)sc2c1 9449992 QOFDWXMUMGYTDU-NRFANRHFSA-N 460.461 5.739 0 40 JKAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(Cl)cc3)=NN12 9462756 HWJFWLTWWWYHND-HXUWFJFHSA-N 460.803 5.458 0 40 JKAB Cc1csc(N(C(=O)[C@H](NC(=O)Cc2cccc3ccccc23)C(C)C)c2ccccc2)n1 9463438 JAPOETFDCLDISL-RUZDIDTESA-N 457.599 5.653 0 40 JKAB C[C@H](CCc1ccc(O)cc1)NC(=O)[C@@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9514475 QIWGOKXFXGDQPQ-IAGOWNOFSA-N 493.654 5.116 0 40 JKAB Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2ccc(Br)c(C)c2)n1 9561211 BVANCUWENUVPBH-UHFFFAOYSA-N 477.193 6.554 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9586505 ORANCKSBXVRZAK-KDOFPFPSSA-N 481.965 5.180 0 40 JKAB COc1ccc(NC(=O)[C@H](Sc2nnc(-c3ccccc3OC)o2)c2ccccc2)cc1Cl 9596588 BUQGMKMTRTWMJP-OAQYLSRUSA-N 481.961 5.879 0 40 JKAB Cc1ccc(CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)o1 9667347 XSFULDQIBUOUQD-MHZLTWQESA-N 487.386 7.789 0 40 JKAB CC(=O)NCCc1ccc(-c2csc(NC(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)n2)cc1 9669515 QXENOHDXDBHOKD-UHFFFAOYSA-N 494.020 5.197 0 40 JKAB CC(=O)C1=NN(c2ccccc2C)[C@]2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12 9761219 DTKXJWXSBZBTTJ-SSEXGKCCSA-N 492.669 7.300 0 40 JKAB C[C@@]12C[C@@H](NC(=O)N1c1ccc(C(=O)NCCc3ccccc3)cc1)c1cc(Cl)ccc1O2 9835764 BGWDHISESOHNSV-ATIYNZHBSA-N 461.949 5.082 0 40 JKAB C[C@@H](C(=O)c1ccc(Cl)cc1)[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 10058843 XTIJWSQFVXZPRZ-OWJWWREXSA-N 484.777 5.356 0 40 JKAB CS(=O)(=O)c1ccc(CC(=O)N(Cc2ccccc2)c2nc3ccc(Cl)cc3s2)cc1 10252943 BAKXSMRWVRILCO-UHFFFAOYSA-N 471.003 5.129 0 40 JKAB COC[C@@H](C)n1c(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)nc2ccccc2c1=O 10420654 KHEQPRKOAMWLOI-LJQANCHMSA-N 497.636 5.197 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1SCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 10422134 JMMCRNZEZFKSEU-UHFFFAOYSA-N 472.618 5.205 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)sc2c1CC[C@@H](C)C2 12273862 QUUUROHMOGNVHO-OPAMFIHVSA-N 489.593 5.756 0 40 JKAB CN1/C(=C\C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)C(C)(C)c2ccccc21 12524300 JJYROEJVMNTMTJ-UQQQWYQISA-N 465.647 7.649 0 40 JKAB Cc1nc(-c2ccc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4cccs4)cc3)cc2)cs1 12580641 GBDODYLITLILGT-UHFFFAOYSA-N 499.639 5.023 0 40 JKAB Cc1ccc(Cl)c(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c1Cl 12591796 STPUCLHFUSUMCB-CYBMUJFWSA-N 482.412 5.375 0 40 JKAB CCC(=O)N(c1nnc(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)s1)C1CC1 12675793 KYBSRXWHGBFPKP-IBGZPJMESA-N 456.568 5.055 0 40 JKAB CCC(=O)N(c1nnc(S[C@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)s1)C1CC1 12851746 XCSLGMXBDCPDJE-GFCCVEGCSA-N 483.644 5.262 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1 12859993 OOJLYKGBUSHLMC-UHFFFAOYSA-N 466.031 6.867 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1 12901271 FILLTIHHDZBRLC-UHFFFAOYSA-N 482.989 5.472 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(OCC)cc2)cc1 13025516 LEGNXSGVYNAKSF-SANMLTNESA-N 476.573 5.524 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)NCC(c1ccccc1)c1ccccc1 13112196 BYJRUXGWIOHDQF-UHFFFAOYSA-N 469.507 5.508 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498857 CSMDQNPOKGBZJJ-VWLOTQADSA-N 487.652 5.071 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2c(=O)n1Cc1ccc(Cl)cc1 13513564 VOQKMDPYYHEKTJ-UHFFFAOYSA-N 459.977 5.956 0 40 JKAB CC(C)Sc1nc2sc3c(c2c2nnc(SCCCc4ccccc4)n12)CC(C)(C)OC3 13811549 KEXXPTAPSXLCOX-UHFFFAOYSA-N 484.716 6.416 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1ccccc1)c1c(ncn3nc(-c4cccnc4)nc13)O2 13813874 XWWYIEWSHSXGIQ-QFIPXVFZSA-N 491.942 5.620 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 14277354 JCFPHEABCZIGON-HNNXBMFYSA-N 488.440 6.759 0 40 JKAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)n2c1 14780101 RIGBISLDYKUBKD-UHFFFAOYSA-N 456.933 6.189 0 40 JKAB O=C1S/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1CNc1ccc(-c2ccccc2)cc1 15133551 VDPZEBYKIVUCGH-FYJGNVAPSA-N 455.366 6.766 0 40 JKAB CC(C)(C)OC(=O)N[C@H](CC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(=O)O 15446383 CATGHIRNIHAKHV-XMMPIXPASA-N 494.588 5.016 0 40 JKAB Cc1ccn2c(=O)cc(COc3ccccc3NC(=O)Nc3ccc(F)c(Cl)c3)nc2c1 15865453 HXVUPVUZTFVEOI-UHFFFAOYSA-N 452.873 5.018 0 40 JKAB CC(C)(C)c1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Cl)cc2Cl)cc1 15906682 OMSKGPSXBZAPIR-UHFFFAOYSA-N 495.406 6.234 0 40 JKAB O=C(CN1CCN(c2ccccc2F)CC1)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 15981904 NIIFLTQHMBKOEC-SSEXGKCCSA-N 492.598 5.479 0 40 JKAB C[C@@H](NCc1cc(Br)ccc1OCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 16576152 KDUQDIOOAOEBLZ-ZFGQVMFLSA-N 488.897 7.376 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4cc(C)cc(C)c4)c3)nc2c1 16610959 PJWAGWGDKHBSAH-LJQANCHMSA-N 487.625 6.517 0 40 JKAB CCCCN1C(=O)[C@](O)(CC(=O)c2ccc3ccccc3c2)c2cc(Br)ccc21 17083395 CDRFZIWUJJGZIN-DEOSSOPVSA-N 452.348 5.210 0 40 JKAB Cc1ccc(C(=O)Oc2ccc([C@@H]3NC(=O)c4c(sc5c4CC[C@H](C(C)(C)C)C5)N3)cc2)cc1 17086029 MBRIZSNPOXITLT-YADARESESA-N 474.626 6.281 0 40 JKAB Cc1cccc(NC(=O)COc2cccc3ccc(N4CCC(Cc5ccccc5)CC4)nc23)c1 17123192 VTTZRQKTTJYKEU-UHFFFAOYSA-N 465.597 6.020 0 40 JKAB CCCCc1c(Cc2[nH]c(/C=C3/N=CC(C)=C3C)c(C)c2CCCC)[nH]c(/C=C2\N=CC(C)=C2C)c1C 17160352 XGXLNGTZTWOFSB-MRSWHFBJSA-N 496.743 8.759 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Br)c2)c1 17246602 DESOSPPKRCXQJT-UHFFFAOYSA-N 483.391 5.554 0 40 JKAB C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 19856638 JJFWDWLMEQSMHE-MRXNPFEDSA-N 478.492 5.291 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)N(c2ccccc2)c2ccccc2)o1 19929291 DHVTZXVZZAZMTL-UHFFFAOYSA-N 465.962 6.067 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Cl)c(Cl)c3)cc2)c1 20049612 MPFLVBDFYLYGBI-UHFFFAOYSA-N 495.453 5.975 0 40 JKAB CC1(C)N=C(SCC(=O)Nc2ccc(Cl)c(Cl)c2)C(c2ccc(Cl)c(Cl)c2)=N1 20152204 NGJVNNLDGLPKCO-UHFFFAOYSA-N 475.228 6.609 0 40 JKAB CC(=O)c1ccc(NC(=O)CCCCCCCCCCC(=O)Nc2ccc(C(C)=O)cc2)cc1 20310794 VPWMPWLIHFQHGH-UHFFFAOYSA-N 464.606 6.570 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 20411102 FFGUQVONGMFPAE-UHFFFAOYSA-N 455.923 5.591 0 40 JKAB CCc1nn2c(=O)cc(CSc3ccccc3NC(=O)[C@@H](CC)c3ccccc3)nc2s1 20582910 NXFVAJANDKDQGO-SFHVURJKSA-N 464.616 5.138 0 40 JKAB Cc1cc2nc(N(CCN3CCOCC3)C(=O)c3cc(Cl)sc3Cl)sc2cc1C 20744178 VBDFNMNZRFFLLT-UHFFFAOYSA-N 470.447 5.260 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)C5CCCCC5)cc4s3)cc(=O)n2o1 20984467 CIRAPTMQGPJNFF-UHFFFAOYSA-N 454.577 5.017 0 40 JKAB CCc1c(-c2ccc(OC)cc2)nn(-c2nc(-c3ccccc3)cs2)c1-c1ccc(OC)cc1 22579541 LTNTWTCYLZHKTH-UHFFFAOYSA-N 467.594 6.909 0 40 JKAB Oc1c([C@H](c2ccc(F)cc2)N2CCC(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22852220 JJOYHGRARTUNFD-QHCPKHFHSA-N 488.588 5.940 0 40 JKAB Cc1ccc(Sc2ncccc2C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 23001957 WONSHUIVNYHKFI-UHFFFAOYSA-N 492.954 5.571 0 40 JKAB CCCCc1ccc(-c2nn3cc(-c4ccc(C5CCC(CCC)CC5)cc4)nc3s2)cc1 23226911 BCHYQRZUOLPCIA-UHFFFAOYSA-N 457.687 8.541 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 24929019 MOOLTCAAVFVGBK-UHFFFAOYSA-N 482.911 5.649 0 40 JKAB Cc1c(Cl)cccc1NC(=S)N1CCN(C(=S)Nc2cccc(Cl)c2C)CC1 25390397 NRMLNTPCNYQMSA-UHFFFAOYSA-N 453.464 5.322 0 40 JKAB COc1ccc(NC(=O)c2c(N)n(C(=O)c3ccc(Cl)c(Cl)c3)c3ccccc23)c(OC)c1 28535601 NMJNCFHZCLMHQP-UHFFFAOYSA-N 484.339 5.488 0 40 JKAB COc1ccc(-c2noc(-c3c(NC(=O)c4ccc(OC(C)C)cc4)sc4c3CCCC4)n2)cc1 32624575 MLLFNSVMZZSNQB-UHFFFAOYSA-N 489.597 6.392 0 40 JKAB O=C(Nc1cccc(F)c1)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1 33026373 INVZWPWVFYFVQG-UHFFFAOYSA-N 454.914 5.423 0 40 JKAB Cc1ccc(/C=C2\CN(C)CC3=C2N=C2SC=C(c4ccc(C)cc4)N2[C@@H]3c2ccc(C)cc2)cc1 34780494 YDPANSBZLXGNPK-LMCWBUNHSA-N 489.688 7.353 0 40 JKAB CCOc1c(Cl)cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OCc1ccccc1 34794207 YLLGJXUXPVMFJI-UHFFFAOYSA-N 459.325 6.011 0 40 JKAB COC(=O)Cc1ccc(Oc2nc(C)nc3scc(-c4ccc(OC)c(OC)c4)c23)cc1 36396532 WYMAGVGHZMKPJD-UHFFFAOYSA-N 450.516 5.192 0 40 JKAB Cc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 40285585 XWCRBZRHARWVKA-KRWDZBQOSA-N 474.369 5.332 0 40 JKAB O=C(CCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Cl)Nc1cccc(Cl)c1 41157190 DALWNUOQPCNGMQ-UHFFFAOYSA-N 495.819 5.488 0 40 JKAB CCOC(=O)c1ccoc1CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCC3 48325317 ZGEZULZYCLEOMH-UHFFFAOYSA-N 496.610 5.397 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)c1 59179607 NEOJKTZWECWGSZ-UHFFFAOYSA-N 476.396 5.574 0 40 JKAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)[C@H](C)Sc3ccccc3Cl)n2)cc1 59368015 GURVUDHEJCRTOH-KBPBESRZSA-N 460.024 5.780 0 40 JKAB CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 66251055 OAWZVIXONSQALS-QROXQBBHSA-N 482.749 7.920 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 67216757 INHRBJQPKFFPDI-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB COc1cccc2cc(C(=O)Nc3cccc(C)n3)/c(=N/c3ccccc3C(F)(F)F)oc12 67295733 WYWHWORVDBZBAI-FAJYDZGRSA-N 453.420 5.648 0 40 JKAB COc1ccc(-c2cc3n(n2)[C@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N3)cc1 72332708 VEGLZRICWSOQSN-AREMUKBSSA-N 470.960 6.140 0 40 JKAB CCN(CC)c1ccc([C@@H]2CC3=Nc4ccccc4N[C@H](c4ccc(F)cc4)C3=C(O)C2)cc1 100425486 NOLRJCSKJIXVGV-ONOMSOESSA-N 455.577 7.301 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(O)=C2[C@@H]1c1ccc(C)cc1 100429334 WOXPALOAWSUJRX-NYFMKLKXSA-N 492.663 8.434 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c(Cl)cc12 100764002 IIXRMFGCDCVVOZ-IYBDPMFKSA-N 477.985 5.635 0 40 JKAB CC1(C)C[C@H]([C@@H](CCNC(=O)C[C@H](c2ccccc2)c2ccc(F)cc2)c2ccccc2)CCO1 102726052 WVVSVXGHCWACJI-XNFLFYSQSA-N 473.632 6.843 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc(Cl)c1 106708570 BJHXIPCFJUBGSO-MYYYXRDXSA-N 494.012 6.863 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1Cl 107031532 BLAYNUJXXFWZJP-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB Cc1cc[n+]([C@@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1 118931776 ZGJWGFCDWABXLV-WUQYGKSGSA-N 462.786 8.865 0 40 JKAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C 123344725 RRZITORCNOSKDV-WOLZIMAYSA-N 490.681 5.708 0 40 JKAB Cc1ccc(NC(=O)C[C@@H](C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 199415089 BOLGSUULXOFAEJ-XMMPIXPASA-N 469.629 5.284 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 216259782 RUZFNHNJIQRPRC-NRFANRHFSA-N 467.056 5.414 0 40 JKAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 222940939 RKZWFRPJJYMQTE-SFTDATJTSA-N 455.967 5.322 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC(C)(C)C 222946169 FDBDYZLQGCBETE-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 223040837 TUKAUYGQARAIOT-RPWUZVMVSA-N 469.054 5.460 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 223313506 AJXZMKJXXUYRMP-FQRUVTKNSA-N 481.011 5.576 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223321873 YZELNJWVNSPGMN-KRWDZBQOSA-N 495.447 5.277 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 223372918 MEZMUYMHIORPRM-WNCULLNHSA-N 474.670 5.642 0 40 JKAB Cc1cc(C)cc(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccccc2)c1 223404793 ZTIPAVHSTIOXDJ-QHCPKHFHSA-N 464.631 5.301 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 223420098 KTUJONAOWKHKFK-GOSISDBHSA-N 481.489 5.869 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223481445 JCPOJLDQCYAKKO-RUZDIDTESA-N 487.402 6.319 0 40 JKAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 223550509 KNJPVJCTKXVTDO-SANMLTNESA-N 464.993 5.535 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 223762976 YWZJABVAUKMRPU-SIBVEZHUSA-N 499.001 5.716 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223826758 YJJZSJMJOIEPRO-KAYWLYCHSA-N 483.641 5.514 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223903385 RZGGLOJGKNMFLH-KRWDZBQOSA-N 479.473 5.870 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 223942705 HVEZOAWCOXAEJA-NRFANRHFSA-N 469.384 5.235 0 40 JKAB Cc1nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)ccc1Br 223995881 SWCKKLKAECFGMO-UHFFFAOYSA-N 452.849 5.994 0 40 JKAB C[C@H]1CCCN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCCCC3)cn2)C1 224003355 GWUUIJHKHYVQDP-IBGZPJMESA-N 457.087 6.160 0 40 JKAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 224180628 WOAUFRMWATXDSB-CEKVKBHZSA-N 496.673 5.346 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 224212782 DJLHFARJVZQMLK-ZEQRLZLVSA-N 454.555 5.056 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 224284613 YDUWEOMDMNOWOH-XMMPIXPASA-N 473.082 5.748 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 224313738 XMLBWWPJPNWXHM-VWLOTQADSA-N 479.020 5.738 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 224327194 ZYFQQCQAFPYCHW-HSZRJFAPSA-N 493.500 6.093 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 224410736 XYSTYEQYXVZACH-RUZDIDTESA-N 481.011 5.576 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)c1 224547492 LKAGKICKMGQSLK-LOSJGSFVSA-N 476.001 6.489 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccccc1C(C)C 224567236 YALLJHVIMHIAJY-UHFFFAOYSA-N 481.592 7.832 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1cccc2ccccc12 224630851 ABWNDCYXVPQHBK-UHFFFAOYSA-N 476.370 6.832 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1COc1ccc2ccccc2c1 224647455 JYMIEQVOEFDLRO-QFIPXVFZSA-N 453.582 6.569 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1CSc1ccc(Cl)cc1 224680619 KMNXHZNRHKWMQA-INIZCTEOSA-N 460.426 7.175 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224778529 ORJAJNZGKNVJIG-HXUWFJFHSA-N 487.040 5.374 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 224842068 PMSZCQONPHOBQG-SFHVURJKSA-N 460.590 5.064 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 225088435 ZZFXEDWSGYGCMX-WOJBJXKFSA-N 461.071 5.853 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 225168485 RSQKPJMKUSKGCL-FQEVSTJZSA-N 462.565 5.224 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)cc1 225221009 QXAWKIDWWYQAGS-UIOOFZCWSA-N 489.645 5.150 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 225283445 MHXDFMJQLQVIGR-NDEPHWFRSA-N 488.697 5.866 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 225301175 UMEIASHBFFHHJA-QHCPKHFHSA-N 479.448 5.829 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225333325 GCEUFGKUJAPOMR-HXUWFJFHSA-N 490.258 6.176 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1 225568880 AOUOUKJROUGTDF-FTJBHMTQSA-N 475.662 5.391 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1C 225690927 RGPHTLBLCGWIRD-NSOVKSMOSA-N 495.652 5.490 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 225694862 PJSIYIIOHQLTDM-QVKFZJNVSA-N 469.840 5.911 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C2CCCCC2)c1 225695993 WBNUAIGFGISYDZ-SVBPBHIXSA-N 487.673 5.698 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 225739323 VHILBXVBDMKXEL-AREMUKBSSA-N 463.021 5.295 0 40 JKAB CC(C)c1ccc(-c2noc(CCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)n2)cc1 225836830 XXZZKNQCOPPEFQ-UHFFFAOYSA-N 473.960 6.316 0 40 JKAB Cc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991152 HSLVGNOHKVWTOI-UHFFFAOYSA-N 455.647 5.349 0 40 JKAB O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(F)cc2F)C1)N1CCCCC1 257248382 JDKRNSVXGLFZPF-AREMUKBSSA-N 490.978 5.322 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2c(O)cccc2[C@H]2OC[C@]3(C[C@@H]21)CN(C(=O)OC(C)(C)C)CCO3 257277943 OACOMWYBHMEKLB-DRTLDKAOSA-N 473.610 5.373 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(F)c(F)c2)Cc2ccccc2Cl)C1 257344996 ZZNABVPWXXDGKO-JWQCQUIFSA-N 486.946 5.002 0 40 JKAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260924393 HNCMTXRFATTZIP-GOTSBHOMSA-N 481.033 5.170 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl 408586189 APZFFNMPPITTKD-UHFFFAOYSA-N 458.967 5.029 0 40 JKAB COc1ccc(N(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)c(OC)c1 408624227 GGJNRVPZFLOFSF-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3c(C)cc(C)cc3C)c(OCC)c2)C(=O)O)n[nH]1 408632792 SQFADRITYSWYKF-UCQKPKSFSA-N 481.618 5.878 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C(\Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)O)o2)cc1 408635359 ZVOLZPHUAZKRBX-MOSHPQCFSA-N 495.944 5.780 0 40 JKAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4cc(C)ccc4C(C)C)cc3)CC2=O)cc1 408639236 FHTCPQQGGJLGAQ-FQEVSTJZSA-N 458.558 5.911 0 40 JKAB CC1=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(C)c(C)c3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2C1 408640667 BKILSWAAQXDGLN-UXHICEINSA-N 499.394 5.192 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)cc2)c1 408643821 RYBHVANZVDRZEN-JOCHJYFZSA-N 456.586 6.519 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408679412 DYDVUCPZYXLMIV-USEHDAJUSA-N 477.775 5.235 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 408679943 XALGMINNDISBDF-UHFFFAOYSA-N 481.596 5.153 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Cl)c3C)nn2-c2ccc(C)c(Cl)c2)c1 408698371 MZYWQHUGNIFCQX-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1cccc(Cl)c1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408699533 XQHQFNBIZPAAFB-UHFFFAOYSA-N 475.738 6.594 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(N(CC)S(=O)(=O)c3ccc(SC)cc3)cc2)cc1 408701660 BWOUOAUNDYQMHT-UHFFFAOYSA-N 482.671 6.219 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)S1 408810773 MUQRPUJPKMZEFB-UHFFFAOYSA-N 494.980 5.129 0 40 JKAB CC(C)c1cc(I)ccc1NC(=O)CCCOc1ccc(Cl)cc1Cl 408913377 QHQMJOFHGDOVAR-UHFFFAOYSA-N 492.184 6.519 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(Cl)c1OCc1cccc2ccccc12 409011657 HCADZNCUZWQBPD-HIQXPHMNSA-N 496.028 7.306 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)o2)cc1 409019719 WUUXDXQLBZFEAJ-UHFFFAOYSA-N 480.615 5.416 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccccc1 409050468 WDDRTRHDAWYEQD-QNGOZBTKSA-N 479.399 5.633 0 40 JKAB O=C1N/C(=C\c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)C(=O)N1C1CCCCC1 409091876 SVQXZEJAUDKMRB-MOSHPQCFSA-N 489.797 5.907 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)cc2Cl)cc1 409103019 CMDQOWYZUOUXSK-UHFFFAOYSA-N 470.425 6.856 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Br)cc2)cc1 409104395 YVWRKYFUFOKCMR-UHFFFAOYSA-N 480.431 6.312 0 40 JKAB Cc1cccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2)c1C 409109934 ODGQLFOCQMIJGV-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB Clc1ccc(COc2c(Br)cc(Br)cc2CNc2ccccc2)cc1 409115438 JDABQTMPPSASIK-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409115865 HWNBWQRFSJAESV-UHFFFAOYSA-N 464.820 7.853 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409116915 MKQWGQHHTNCOCH-UHFFFAOYSA-N 464.820 7.799 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)ccc1OCc1ccccc1Cl 409118016 YMHTZAIJLCLENE-HAHDFKILSA-N 461.989 6.861 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CSc2ccc(Cl)cc2)cc1 409118942 QSLVCCABDXDHEE-UHFFFAOYSA-N 456.316 7.557 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)c2ccccc21 409121191 WZHKFRLKBWELNW-UCQKPKSFSA-N 480.377 6.710 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccc(Br)cc23)C1=O 409140105 PWXDASWFFCCIEU-MTJSOVHGSA-N 485.403 5.928 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1cccc(F)c1 409144424 YIZCCEMVCDKMNK-QHCPKHFHSA-N 469.509 5.359 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1O[C@@H](C)CC 409156731 OGYMXGKZKIKBFJ-NIZGNDASSA-N 468.575 5.246 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1Cl 409180120 PIXGJXJSFUAULW-NYYWCZLTSA-N 495.815 6.408 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1C 409184827 OGOLNCICJNZPGD-UHFFFAOYSA-N 466.647 5.176 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2Br)c1 409236239 FHVPIRUYACZMIJ-HYARGMPZSA-N 477.358 5.429 0 40 JKAB Cc1c(Br)ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)c1C 409352856 XHAFHDVWEPSAMC-UHFFFAOYSA-N 465.804 5.246 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc3ccccc23)n1CC 409357902 KODZKDVIPNPVSQ-UHFFFAOYSA-N 476.602 5.468 0 40 JKAB O=C(NCCSCc1ccccc1Cl)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 409409932 RZEREVLECMRJMK-UHFFFAOYSA-N 495.453 5.457 0 40 JKAB CSCC[C@@H](NC(=O)C[C@@H](c1cccc2ccccc12)n1cccc1)c1nnc2ccccn12 575443009 CHTOQOGVEZDCPK-RPWUZVMVSA-N 469.614 5.274 0 40 JKAB O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 612358214 KIXPIFMLFCXWNT-QFIPXVFZSA-N 497.532 5.858 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3cscn3)CC2)C(=O)N1 2037949618 DLGJLJZDYVLRFH-QFIPXVFZSA-N 483.678 5.092 0 40 JKAB COc1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C)cc3)N2C1=S 625271 XGPVFWGDCYGEPZ-RDGATRHJSA-N 453.567 5.133 0 40 JKAB COc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2)c1 703970 MFQFLJAGSWLWHL-JOCHJYFZSA-N 476.326 5.310 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@H](C)c3ccccc3)cc2c1 875199 AEZKWIAYRQIKNN-LJQANCHMSA-N 499.636 5.457 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)cc12 884616 YYZCGGVAIFXHMB-UHFFFAOYSA-N 451.592 5.745 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccccc2F)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 1354066 ATRHVBLCOILBBC-SANMLTNESA-N 492.572 5.118 0 40 JKAB COc1cccc(CN2C(=O)[C@H](C)N(C(=O)c3cccc(C(F)(F)F)c3)c3ccccc32)c1 1385992 MDLFKLFBFQQZBB-INIZCTEOSA-N 454.448 5.296 0 40 JKAB COc1ccc(Oc2coc3cc(OC(=O)c4ccc(-c5ccccc5)cc4)ccc3c2=O)cc1 1807429 CFOABUKUJGGZMV-UHFFFAOYSA-N 464.473 6.480 0 40 JKAB O=c1c2c(nc(SCCOc3ccccc3)n1Cc1ccco1)-c1ccccc1CC21CCCCC1 1822733 PHNGFSZODQAZOF-UHFFFAOYSA-N 498.648 6.481 0 40 JKAB biogenic COc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 2094043 AUPGGXKCRVKCHM-UHFFFAOYSA-N 471.211 7.808 0 40 JKAB CCc1ccc(-c2nc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)sc2C)cc1 2112488 MRHICKGOGZSJKV-UHFFFAOYSA-N 450.416 6.115 0 40 JKAB Cc1nn(-c2ccccc2)c2nc3oc(C(=O)c4ccc(Cl)cc4)c(N)c3c(-c3ccccc3)c12 2180887 MDDSVZQMNXPHAJ-UHFFFAOYSA-N 478.939 6.609 0 40 JKAB Cc1ccc(-n2c(SCc3cccc(F)c3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 2223419 MVDUKVKWXQLARA-UHFFFAOYSA-N 466.603 6.038 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(Cl)cc2)cc1C 2236283 NZXAQLNGEQJALB-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2CCC[C@H](C(=O)OCC)C2)sc(C)c1C 2331152 QMBNFVYTCDRAOA-KRWDZBQOSA-N 482.606 5.008 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccccc2F)cc1 2331183 IKXXQEMJYKSHIQ-UHFFFAOYSA-N 462.550 5.430 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)Nc1ccc(OCc2ccccc2)cc1 2349178 LLRMCKFLXUUNQN-UHFFFAOYSA-N 497.580 5.291 0 40 JKAB COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(Cl)cc1)cn2CC(=O)Nc1ccc(Cl)cc1 2688552 LTVFWXTZRJGBLV-UHFFFAOYSA-N 481.335 5.187 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(F)cc4)n2)Cc2ccccc2O3)cc1 2691146 IUKODBZXQUSZGP-UHFFFAOYSA-N 487.556 6.109 0 40 JKAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C(C)C)cc1)cn2Cc1cccc(Cl)c1 2694402 RFFJCPLXXLCQRQ-UHFFFAOYSA-N 482.001 5.668 0 40 JKAB Cc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)c2ccccc2n1 2742154 LEAXBOWQKFRVCB-GOSISDBHSA-N 497.664 6.774 0 40 JKAB C[C@@H]1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc2N1C(=O)c1ccc(Cl)cc1 3132983 WGQYUIWRIIUSSA-CQSZACIVSA-N 459.760 6.229 0 40 JKAB FC(F)(F)c1cnc(Sc2nc3nccc(-c4ccc(Oc5ccccc5)cc4)n3n2)c(Cl)c1 3134435 SPVKXCHRHCRESA-UHFFFAOYSA-N 499.905 6.802 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1cccc(Oc2ccccc2)c1 3346133 PCKJFCWNTCUZCF-UHFFFAOYSA-N 467.934 5.825 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 3348209 IUKYPOHIYWQMKG-UHFFFAOYSA-N 485.487 5.144 0 40 JKAB Cc1ccc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1NC(=O)c1ccco1 3355354 SJMCHEGLKCAKKW-UHFFFAOYSA-N 468.535 5.376 0 40 JKAB O=C(CCCSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)c1ccc(F)cc1 3375713 MURHXGYVCCBMJN-UHFFFAOYSA-N 475.545 5.616 0 40 JKAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)c1 3655612 DBDDFIWBKNQHIC-SFHVURJKSA-N 475.972 7.155 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)ccc3o2)cc1 3767916 CEYAYONVCKZBFV-UHFFFAOYSA-N 470.956 7.958 0 40 JKAB COc1ccc(C2=C(CN3CCCCC3)[C@H](Cc3ccccc3)c3ccccc3O2)cc1OC 3771945 YNBXELIPHXQOHQ-RUZDIDTESA-N 455.598 6.320 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccccc1Cl 4122740 LYINGWAEIHXRFQ-UHFFFAOYSA-N 479.989 6.407 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2F)[C@H](C(=O)NC(C)(C)C)c2cccs2)cc1OC 6075118 WCXNVMHGEGYASN-QHCPKHFHSA-N 484.593 5.203 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(F)c2)n2nc(SCc3ccccc3)nc2N1 8591551 NBJGHZDCZRWJAJ-QFIPXVFZSA-N 472.549 5.032 0 40 JKAB COc1cccc(CSc2nc3n(n2)[C@H](CC(C)C)C(C(=O)Nc2ccccc2C)=C(C)N3)c1 8607224 NUBHLJPMNIYDKP-JOCHJYFZSA-N 477.634 5.813 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 8755860 DLPPNBFKMPCVSJ-SFHVURJKSA-N 461.949 5.298 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)Cc3c(C)c4c(cc(C)c5c(C)c(C)oc54)oc3=O)c2c1 8765287 ZQECAHHFVYYLCX-UHFFFAOYSA-N 472.541 5.164 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1F)c1cccc(Cl)c1 8810305 ZEXHKLCNTRKCJT-UHFFFAOYSA-N 496.947 6.325 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3cc(Br)ccc3I)n2)o1 8825408 ZLPGSBRSBSNEGG-UHFFFAOYSA-N 489.132 5.331 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1cccc(F)c1 8831182 TXQSDEGYTTVIFD-UHFFFAOYSA-N 467.525 6.428 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8831877 CWLNGGONDOATIB-UHFFFAOYSA-N 464.308 7.017 0 40 JKAB CCCOC(=O)c1ccc(-n2c(N)c(C(=O)OC3CCCCC3)c3nc4ccccc4nc32)cc1 8836555 NPWGIPAQCXXACZ-UHFFFAOYSA-N 472.545 5.212 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc(C)cc4C)nn3)s2)cc1 8875766 UAFXNWVHPAQBDV-UHFFFAOYSA-N 476.627 5.932 0 40 JKAB CC(C)[C@@H]1O[C@H](c2cccc(NC(=O)C(=O)c3c(-c4ccccc4)[nH]c4ccccc34)c2)OCC1(C)C 8892190 KIQQSTXFWQUDQP-MFMCTBQISA-N 496.607 6.753 0 40 JKAB CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 8895010 GLPHSBGWXDMYGN-UHFFFAOYSA-N 467.450 6.591 0 40 JKAB COc1ccccc1-c1c(-c2ccc(OCc3ccccc3C)cc2O)nc(N)nc1C(F)(F)F 8995078 IVHXVGOXEFRKFB-UHFFFAOYSA-N 481.474 6.013 0 40 JKAB biogenic O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2n1Cc1c(F)cccc1Cl)c1ccccc1 8996912 CNMRVADEVZJRPR-SANMLTNESA-N 483.974 6.591 0 40 JKAB CC(=O)c1cccc(NC(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)c1 9101234 BJVZCHCJSRDDFC-UHFFFAOYSA-N 461.468 5.244 0 40 JKAB COc1ccc(-c2nc3c(c(SCc4ccc(F)cc4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116359 DBDZEEWYCCWVJY-UHFFFAOYSA-N 475.545 5.476 0 40 JKAB CCOC(=O)c1ccc(Oc2c(-c3ccc(OCc4ccccc4F)cc3O)n[nH]c2C)cc1 9130736 GYYJEJHGAVQUKY-UHFFFAOYSA-N 462.477 5.778 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccc(F)cc4)cc3n2)cc1 9190238 DXQIMORFHRIFPZ-UHFFFAOYSA-N 481.984 5.682 0 40 JKAB Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 9209416 FQNBKLAYQNMRSZ-JVPIYLDOSA-N 490.603 5.583 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C(C)C)cc2)N2NC=NC2=N3)cc1OC 9292280 ACCAQFZQTRYVJT-IZLXSDGUSA-N 480.568 5.631 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3cccc(Br)c3)O2)[C@@H](c2cccnc2)N2N=CNC2=N1 9293584 WAQHJCRIIYPWHE-YADHBBJMSA-N 492.764 5.302 0 40 JKAB CCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1c(CC)cccc1CC 9390876 YWFXFKZUCLCIJT-UHFFFAOYSA-N 466.695 5.727 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)cc1OCC 9408968 GHXHKYNJEXWYNF-WINIVTDRSA-N 491.588 5.084 0 40 JKAB CNC(=S)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccccc1F 9432114 USTYLXBGVQHPRQ-QFIPXVFZSA-N 490.991 5.643 0 40 JKAB Cc1cc(C)cc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@@H]3C2=O)c1 9461129 UEVQERKSIRJSAR-VABKMULXSA-N 477.358 5.117 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)o1 9465666 FLDCWFKTOZYAHF-KRWDZBQOSA-N 461.543 5.444 0 40 JKAB Cc1ccc(NC(=O)c2ccc3ncsc3c2)cc1S(=O)(=O)Nc1ccccc1Cl 9539597 CWDUKGSZZHUCCN-UHFFFAOYSA-N 457.964 5.311 0 40 JKAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)Nc1ccnn1C1CCCC1 9712194 FEAIACUFMGZHKP-UHFFFAOYSA-N 492.580 5.028 0 40 JKAB CSc1ccccc1NC(=O)CN(C)C(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 9764859 XFMMBQUOEYYRMG-UHFFFAOYSA-N 459.546 5.474 0 40 JKAB C[C@H](Sc1nnc([C@H]2COc3ccccc3O2)o1)C(=O)Nc1ccccc1-c1ccccc1 9780166 NQOFWQIEEQNTAJ-KSFYIVLOSA-N 459.527 5.368 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1cccc(Cl)c1Cl 9780850 LCFALJLQQNFTSU-SECBINFHSA-N 472.195 5.660 0 40 JKAB Cc1ccsc1CN(C)C(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9834271 OLTYNGWOULHAHV-GOSISDBHSA-N 487.670 5.074 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)COc4cc(C)cc(C)c4)cc3)nc2c1 10119806 WANUQKOMMNAEPC-UHFFFAOYSA-N 479.374 6.454 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3c(c2=O)S[C@@H](C)C3)c1 11726677 ZUKBPSOHQYCBDO-HNNXBMFYSA-N 457.020 5.514 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1 12464358 CPNKEBMSMLEQDO-INIZCTEOSA-N 450.991 7.393 0 40 JKAB Cc1cccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1C 12481820 BRZIBEYVEMLDNK-LLZINOMRSA-N 484.559 7.078 0 40 JKAB C[C@H](c1nnc(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)n1-c1ccc(F)cc1)N(C)C 12515012 RHGZCFXKUYYPRX-HXOBKFHXSA-N 495.649 5.088 0 40 JKAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccnc1 12533485 JYFGLFWBDJNZTI-JXFKEZNVSA-N 456.015 5.153 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)N[C@H](C)CCc2ccccc2)n1-c1ccccc1 12608302 SFNSOCFFAQIEGY-QUCCMNQESA-N 460.603 5.454 0 40 JKAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NC[C@@H](c1ccccc1OC)N1CCCC1 12747280 RIWBIQXCTFHXDY-SANMLTNESA-N 496.611 5.123 0 40 JKAB CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCC(C(=O)OCC)CC1 12858604 ILLBDOAMKBGPOC-SDBJLCRUSA-N 477.686 5.221 0 40 JKAB biogenic Cc1cc2oc(=O)cc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c2cc1Cl 13095712 WVLCIXXEDUKWFA-UHFFFAOYSA-N 472.294 5.144 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 13145352 GHQDXTNZOHKBDJ-QGZVFWFLSA-N 499.617 5.777 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13498105 ZSUCWJARVHLPKY-RUZDIDTESA-N 466.578 5.272 0 40 JKAB CCN(Cc1ccccc1)[C@H](c1cccc(C(F)(F)F)c1)c1nnnn1CCc1ccccc1 13561788 KXRULTROXFBIFC-XMMPIXPASA-N 465.523 5.546 0 40 JKAB Clc1ccc2nc(N3N=C(c4ccco4)C[C@@H]3c3cccs3)nc(-c3ccccc3)c2c1 13618782 VXLSNTLQAOQALR-OAQYLSRUSA-N 456.958 6.960 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)NCc2ccco2)c1 13943879 ITGAHYXUNWTYKL-GDLZYMKVSA-N 491.547 5.298 0 40 JKAB COc1ccc(NC(=O)CCN2C(=O)c3ccccc3[C@@H]2c2c(C)[nH]c3ccccc23)c(OC)c1 13955508 UGBAUVVCEONVKM-HHHXNRCGSA-N 469.541 5.068 0 40 JKAB Cc1c(NC(=O)c2cccc(NC(=O)c3ccccc3C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C 14122171 XGJXAJLBEVVGFV-UHFFFAOYSA-N 494.473 5.008 0 40 JKAB Cc1c(Cl)cccc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 14270101 VQALTSFKENIZMG-SOFGYWHQSA-N 465.789 6.742 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc1Cl 14270575 UEVIJNXRGRPWEL-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB COc1cc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)ccc1OCC(=O)O 15016161 COFHTUJBVPYQHL-UHFFFAOYSA-N 454.526 5.918 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)CN[C@H](C)c2ccccc2)sc2c1CCC2 15946675 QDRFMTBYEMZLJM-OAHLLOKOSA-N 484.021 5.440 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1OCC 16044915 KCTKNHRCJUPNHP-IBGZPJMESA-N 473.548 5.967 0 40 JKAB O=C(CCCc1nc(-c2ccccc2)no1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 16200825 YKNMAFQTMCAASM-UHFFFAOYSA-N 496.976 5.152 0 40 JKAB CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)c(C(C)(C)CC)c1 16610115 JVCCKISMBQARDA-UHFFFAOYSA-N 499.692 6.677 0 40 JKAB CCOc1cc(CNc2ccc(OC)c(Cl)c2)cc(Cl)c1OCc1ccccc1Cl 16688703 DCSNWPFLTVQJID-UHFFFAOYSA-N 466.792 7.245 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCC)cc1OCC 16752386 SJHKGXAIALWNCF-RUZDIDTESA-N 463.574 6.106 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2-c2ccccc2)cc1 16789320 HPCRAOGRCDVZIZ-UHFFFAOYSA-N 466.513 5.164 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(C)c(F)c3)nccn2n1 16842402 SOSSMZBSPAXXES-UHFFFAOYSA-N 464.566 5.754 0 40 JKAB COc1cccc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)c1 17227228 HXNRLWPHNYOLDZ-UHFFFAOYSA-N 473.860 5.060 0 40 JKAB CC(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3 19940049 MOGPOBRYCLDYJI-UHFFFAOYSA-N 461.656 5.754 0 40 JKAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 20016955 YRBMCJRDDIVAMN-NSHDSACASA-N 499.313 5.191 0 40 JKAB COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 20452507 DJWWOTSKJFQKAI-QGZVFWFLSA-N 472.994 5.257 0 40 JKAB CC(C)Oc1ccc(CNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 20455801 XEOPMFBQTLYGKC-UHFFFAOYSA-N 487.021 5.023 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 20798632 BNVIBWFMMAIGME-KRWDZBQOSA-N 461.345 5.131 0 40 JKAB COc1cc(CN[C@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22074203 ZPHGYNZTOCNBLV-OAHLLOKOSA-N 450.793 7.085 0 40 JKAB CCCc1n[nH]c(=S)n1NCc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 22109937 VNZGXYMVJGFIGD-UHFFFAOYSA-N 453.395 5.531 0 40 JKAB CCn1cc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c(=O)c2cc(C(F)(F)F)ccc21 22236960 GLDLXFXQBKCQMO-UHFFFAOYSA-N 486.877 6.738 0 40 JKAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCCC[C@@H]1c1nc2ccccc2s1 24385330 GZBNICSBAXWTMC-OAQYLSRUSA-N 489.670 5.659 0 40 JKAB O=C([C@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 28220660 MDJLKVNWJIANTI-MHZLTWQESA-N 488.075 5.486 0 40 JKAB O=C(CSc1nncn1-c1cccc(Cl)c1)Nc1ccc(N2CCCCC2)c2ccncc12 32006305 SSINIIZJVOBMEM-UHFFFAOYSA-N 479.009 5.190 0 40 JKAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c(C)c1 32115062 CMIOUNZZRXJDOB-UHFFFAOYSA-N 487.581 5.502 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)ccc3o2)cc1C 32116536 WNHBTPBUKCQROX-UHFFFAOYSA-N 459.571 6.026 0 40 JKAB Cc1nc(C(C)(C)C)nc2sc(C(=O)NCc3nnc4c(Cl)cc(C(F)(F)F)cn34)c(C)c12 32902693 VKVFROFXGCWNBP-UHFFFAOYSA-N 496.946 5.251 0 40 JKAB COc1cccc(Cn2c(SCc3nc(-c4ccc(C)cc4)oc3C)nc3ccccc3c2=O)c1 32984752 NOFBBWAQQKEBNJ-UHFFFAOYSA-N 483.593 6.018 0 40 JKAB Cc1ccc(NC(=O)CCc2nc(CSc3nc(-c4cccs4)cs3)no2)cc1C 33087472 GZUYMVFXBLOMCE-UHFFFAOYSA-N 456.618 5.735 0 40 JKAB COc1ccccc1NC(=O)Nc1ccc2nc(-c3ccccc3)cc(N3CCOCC3)c2c1 33292745 FBYAQHPOUOQDFN-UHFFFAOYSA-N 454.530 5.391 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(O[C@@H](C)CC)c(Br)c3)C(O)=NC2=S)cc1 33627883 PWGPUIJRGUMAQQ-QCUKBLKESA-N 487.419 5.860 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 35646612 YLHSRRVPNWISAL-ZDLGFXPLSA-N 460.298 6.053 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccccc3)n2Cc2ccccc2)c1C 35682857 SHPZYGKYWMSEAJ-UHFFFAOYSA-N 458.587 5.253 0 40 JKAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1)c1ccc(C)cc1 38753096 LOONWQKEZHTJCG-QFIPXVFZSA-N 456.995 5.639 0 40 JKAB Cc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3c(C)cc(C)cc3C)c3cnn(C(C)C)c3n2)cc1 40033442 SEDPRIPAUTXHGI-UHFFFAOYSA-N 483.616 5.624 0 40 JKAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCC[C@@H](CN(C)C(=O)OC(C)(C)C)C3)c12 48324696 IMNUIMDAELJWHB-KRWDZBQOSA-N 482.556 5.056 0 40 JKAB Cc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2-c2ccccc2)cc1 54095979 BYCGHVZLIWNLAM-DQSJHHFOSA-N 452.583 5.544 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3cc(Cl)cc(Cl)c3OC)cc2s1 57315642 PJHYOWXYSXPLJX-QPJJXVBHSA-N 450.347 5.612 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1 57317215 GRRWWFLGHYQAHY-UHFFFAOYSA-N 487.644 5.203 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 57641203 HVMXKJKYFJTDJF-AREMUKBSSA-N 486.620 5.100 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccccc1Cl 59186127 KXDATUGVWMAWLV-ZDLGFXPLSA-N 459.851 6.439 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2C)cc1 59294319 YKRJRTURLKETLU-UHFFFAOYSA-N 451.548 5.146 0 40 JKAB CCOc1cc([C@@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)ccc1OCc1ccccc1 59459476 GXAJCVWLVHZMJZ-QHCPKHFHSA-N 489.622 6.100 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1cnc2scc(-c3ccccc3Cl)n2c1=O 64788028 MJCMTOIKSSXFEX-UHFFFAOYSA-N 473.941 6.121 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N[C@@H](c1ccccc1)c1ccccc1Br 67192445 POKUOWSPWXFMBN-FTJBHMTQSA-N 474.398 6.666 0 40 JKAB O=S(=O)(c1ccc(F)c(Cl)c1)c1cnc2cc(F)c(Cl)cc2c1-c1ccc(F)cc1 67335438 WNQQBAGMNUNUII-UHFFFAOYSA-N 468.283 6.459 0 40 JKAB Cc1c(Br)c(N)c(Br)c2nc(-c3ccc(-c4ccccc4)cc3)oc12 73639356 ZRMBLJZZLGUOLW-UHFFFAOYSA-N 458.153 6.577 0 40 JKAB CC(C)CCn1c(COc2ccccc2)nnc1SCc1nc2cc(Cl)ccc2c(=O)[nH]1 89821189 MSXHDLHGYCHWQQ-UHFFFAOYSA-N 469.998 5.085 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(CCc4ccccc4)[C@@]2(C)Oc2ccccc23)c(C)c1 100030862 LQAPYXUFBDSTRM-VBOOUTDYSA-N 471.626 5.141 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O 106737280 QFNPEPBNORJWOS-KSEXSDGBSA-N 481.957 6.247 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OC(F)F 106741580 DBUNGUMRFQJBCH-MFOYZWKCSA-N 457.857 5.716 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 106752447 PJDTWRDGAICQLV-UYRXBGFRSA-N 493.366 5.707 0 40 JKAB Cn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cc2cc(Cl)ccc2o1 107917589 DAVLGVPLRBYOMI-UHFFFAOYSA-N 462.756 5.619 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3cccc(Cl)c3C)cc2Br)cc1C 108060560 MHBVGDKYQSZBFF-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2cccc3ccccc23)c(C)cc1Br 139061099 HNYJBCKSUYLEFB-UHFFFAOYSA-N 497.389 5.510 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 216423729 SMBIQWWTTSFRLE-UHFFFAOYSA-N 458.580 5.156 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 222471667 AWBSWGPRJNDAMF-QFQXNSOFSA-N 466.666 5.647 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c1 222946507 DCTCTVSZPPLLRV-GOSISDBHSA-N 495.516 6.175 0 40 JKAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222987627 DFLDHRVEXXCTGZ-OYHNWAKOSA-N 483.461 5.294 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 223147471 IKXWMFPJWVSMLS-IBGZPJMESA-N 473.853 5.433 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223313637 FOIUHWMEILVVNE-IBGZPJMESA-N 491.503 6.557 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 223450643 IIOUEGHRWKUIGS-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 223583680 ONZWTLKSFUFBBA-JOCHJYFZSA-N 493.475 6.218 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 223947985 RXJMPXRKZOKOIQ-XMMPIXPASA-N 456.652 5.210 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223964267 ISRKZNADNBCEKV-GFCCVEGCSA-N 462.204 5.396 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 224058018 AQNMNAGIBXGGAL-MHZLTWQESA-N 492.660 5.534 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COc1ccc(Cl)cc1 224163164 RDPWBMHGVLSQBL-UHFFFAOYSA-N 494.374 7.626 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224373483 FWIGOVGKMLYDLB-IBGZPJMESA-N 479.448 5.650 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 224373624 CUFBMVUKQDKPLP-DNOBIOAJSA-N 479.045 6.168 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccc(Cl)cc1 224500517 CJZUKIRPYWRWRQ-UHFFFAOYSA-N 484.301 7.242 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224602496 QZZQKOTURKGTFL-HSZRJFAPSA-N 477.432 5.411 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224817036 QPTSAYGDVBKMDG-MUUNZHRXSA-N 470.613 5.073 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)c1 224847355 DVCGJONTESCGQL-DQEYMECFSA-N 474.561 5.206 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Br)s1 224859572 FCZJMPSPEHDKGD-IAGOWNOFSA-N 466.813 5.442 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 224902177 TWIMYLWNHCANBO-KRWDZBQOSA-N 451.394 5.096 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225210474 XWIFLXPOFRYGBG-AREMUKBSSA-N 482.640 5.758 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225339522 IOBADAONNUGNDP-OALUTQOASA-N 477.476 6.381 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 225520300 NFIPKLUWACQRGC-MUUNZHRXSA-N 450.582 5.159 0 40 JKAB COC(C)(C)CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1Cl 225524917 HKJXOOIQQPXALX-UHFFFAOYSA-N 450.406 6.638 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC)cc1 225615481 KFCUXGFVMDSTRY-AREMUKBSSA-N 463.021 5.221 0 40 JKAB COc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225984802 PHFVZUXVBBKBFY-GOSISDBHSA-N 488.101 5.563 0 40 JKAB FC(F)(F)c1ccc(N2CCOCC2)c(NCc2ccc(-c3ccc(Br)cc3)o2)c1 226240807 QYHLBXJWTOEHKB-UHFFFAOYSA-N 481.312 6.177 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2ccccc2[C@H]2OC[C@@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21 257208782 BNOLDOWDTCHFSC-QJGCUMMJSA-N 455.639 6.679 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCC[C@@H](c4ncc(Cc5ccc(F)cc5)o4)C3)on2)cc1 257222463 DTKBATBAMBBTGG-LJQANCHMSA-N 461.493 5.088 0 40 JKAB CCCc1ccc(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)o1 257224297 FBEQNROHXKGNAQ-UHFFFAOYSA-N 474.645 5.942 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)C(C)(C)C)C1 257231965 GIVRRZJSPOSSHU-MHZLTWQESA-N 471.041 5.422 0 40 JKAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2sc(-c3ccccn3)nc2C)o1 257277603 NYRQAEGAFULJFD-NRFANRHFSA-N 474.586 5.468 0 40 JKAB CCCCCC(=O)N1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)C1 257328807 XHEYTHUSCAWZLF-SANMLTNESA-N 463.062 5.619 0 40 JKAB CCCCC[C@]1(O)CCN(CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)C[C@@H]1Oc1ccccc1 257329817 XLQUGOFEXTXGIH-IGKIAQTJSA-N 497.636 5.352 0 40 JKAB CC1(C(=O)N2CCC(c3nccnc3Oc3cccc(F)c3)CC2)CCN(C2CCCC2)CC1 257342305 ZOBXLIGXHKKJOA-UHFFFAOYSA-N 466.601 5.159 0 40 JKAB CCn1c(-c2ccc(Cl)c(Cl)c2)c(C)s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 408564507 YZWLEJCIKPDUPT-LVWGJNHUSA-N 481.401 5.619 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 408613805 VRUJPIOGNUSBDC-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1 408635501 CJVMHDUHBBKKFW-UHFFFAOYSA-N 495.384 5.210 0 40 JKAB CC[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)C(=O)c1ccccc1 408638853 UAZKRRQBTCIIOI-YIXXDRMTSA-N 493.559 6.190 0 40 JKAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1C 408643081 FMFLZQUXCGXAOG-OFSQETHSSA-N 499.394 5.048 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)C(=O)[C@@H]2C1 408685068 QBBHYKBKCFSPPP-ILBGXUMGSA-N 466.537 5.885 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1 408697206 GBGMADKALJPPIA-UHFFFAOYSA-N 478.166 6.800 0 40 JKAB Cc1cccc(C)c1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408697530 KEGBWQUIWNSETJ-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB CCOc1cc(Br)c(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408768594 HLQKRPGJXAXRBN-XQJRBFNUSA-N 463.397 5.018 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC(=O)O 408802179 YIFYKUQVTKBCMU-QTDGQVDASA-N 495.621 5.603 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 408865241 CAXHAUBYXRPILE-SANMLTNESA-N 497.085 5.777 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)/C(=C/c1ccccc1Cl)c1ccccc1 408926793 QSJWBFDOODPUBX-LGUFXXKBSA-N 456.010 7.812 0 40 JKAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1 408990733 YJQHRGGBXGBLAL-CIAFOILYSA-N 458.728 6.570 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C(=O)O1 409003735 KNQCRTMRGOSFTM-NDENLUEZSA-N 454.309 5.926 0 40 JKAB Cc1cccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 409004273 OZPYRTOAVOJAFC-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)/C(=C/c1ccccc1Cl)c1ccccc1 409026639 VFZWUKFZPXWOEX-LYBHJNIJSA-N 458.989 6.582 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(C(C)C)cc2)cc1 409028542 OMGQYDZHBOBLKU-UHFFFAOYSA-N 454.636 5.320 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc(F)c1 409053259 NSYKCIWBQQFGCA-OYKKKHCWSA-N 463.530 5.958 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nnc2-c2ccccc2)c1 409083475 ATOACHYAMILZID-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 409102706 FAUIOAQIJUIPEK-UHFFFAOYSA-N 483.424 6.204 0 40 JKAB CCOC(=O)c1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2ccc(C)c(C)c2)c1C 409120786 UBCLYDLFPUMLSQ-UHFFFAOYSA-N 494.657 6.257 0 40 JKAB CCN1C(=O)S[C@H](Cc2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)C1=O 409145861 OZUBXASMEKFJAU-QGZVFWFLSA-N 484.799 5.317 0 40 JKAB CCOc1cc(C(=S)N2CCc3ccccc3C2)ccc1OCc1ccc(Br)cc1 409207426 WRINWKTTWDQYMD-UHFFFAOYSA-N 482.443 6.161 0 40 JKAB O=C1c2ccccc2N(Cc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)N1c1ccccc1 409338294 HKYVDWHKDRVCDY-MGBGTMOVSA-N 496.610 7.631 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1Br 409347560 QCNBFPURCDEFFY-UNOMPAQXSA-N 489.391 5.221 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409353751 QUIJCDUVTOCFDV-OAQYLSRUSA-N 486.041 5.118 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O)Nc1ccc(F)c(F)c1F 409360419 PTWYLDINJNORLW-WLRTZDKTSA-N 461.248 5.086 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1NS(=O)(=O)c1ccccc1 409407729 GZYGWFVHFNEKFD-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 409411677 YZUYXUPZBUBWOM-UHFFFAOYSA-N 489.062 5.588 0 40 JKAB Cc1cccc2c1N(C(=O)C1CCCCC1)CCCN(C(C)C)CCN(C(=O)c1cccnc1)C2 643568421 BILKLATUAHQSQB-UHFFFAOYSA-N 476.665 5.060 0 40 JKAB CC(=O)N1CCCCCCCCN(C(=O)c2cccc(Br)c2)Cc2ccccc21 643588948 NQSMYYMJLKTCLR-UHFFFAOYSA-N 457.412 5.799 0 40 JKAB C[C]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(O)=C(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C 1560407635 WFYATAVDYIXZLZ-IQMUNOMNSA-N 469.686 7.624 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OC(=O)c1cccs1 728053 NYPGMGUMZKBVPE-UHFFFAOYSA-N 462.523 5.773 0 40 JKAB biogenic COc1ccc(CCNC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1OC 901102 IAYYBHSSHHWPGY-HNNXBMFYSA-N 491.535 5.019 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1Cl 976332 KUASHPUGRKGZBA-UHFFFAOYSA-N 470.813 5.427 0 40 JKAB Cc1ccccc1CCN(C(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 1341697 BZLKDUOAUNBVLT-SANMLTNESA-N 462.565 5.602 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1371687 GMMMRLVUEXCBKO-UHFFFAOYSA-N 485.540 5.117 0 40 JKAB Cc1ccc(Oc2ccc(C(=O)c3cccc(C(=O)c4ccc(Oc5ccc(C)cc5)cc4)n3)cc2)cc1 1623838 YUTABOAOSIWVGT-UHFFFAOYSA-N 499.566 7.745 0 40 JKAB Cc1sc2nc(SCc3ccc(F)cc3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1 1927656 ZMHZFMXKBCZAQS-UHFFFAOYSA-N 458.583 6.854 0 40 JKAB CCOc1cccc2c1N(C(=O)c1ccc(Cl)cc1Cl)C(C)(C)c1ssc(=S)c1-2 2063151 LQYIPUBCJLRLRM-UHFFFAOYSA-N 482.479 7.807 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)N4CC[C@]5(O)CCCC[C@@H]5[C@H]4c4ccccc4)c(C)c3cc2c1C 2109042 WMNMVTJBERCIRD-DSXODZLMSA-N 499.607 5.902 0 40 JKAB biogenic Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Br)cc2)sc1C 2245448 FKNFDZQSSYFRCA-GOSISDBHSA-N 467.344 5.379 0 40 JKAB COc1ccc(NC(=O)CSc2ncnc3scc(-c4ccc(C)cc4)c23)cc1OC 2264815 QKYGHRFSXRXXQG-UHFFFAOYSA-N 451.573 5.415 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](Sc4ccccc4)c4ccccc4)cc3)sc2c1 2310621 FCHLXPBJSXFDTI-SANMLTNESA-N 466.631 7.744 0 40 JKAB O=C(Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1ccc(Cl)cc1 2344785 YYEJMVABBWHZLO-UHFFFAOYSA-N 490.006 7.930 0 40 JKAB CC(C)CCC[C@H](C)NC(=O)c1c(N)n(CCc2ccc(F)cc2)c2nc3ccccc3nc12 2390153 CSLVKECLFQHHSV-SFHVURJKSA-N 461.585 5.493 0 40 JKAB CC(C)c1ccc([C@H]2C(c3nc4ccccc4s3)=C(N)Oc3c2c(=O)oc2ccccc32)cc1 2393863 IALZIHDMYHAGNR-JOCHJYFZSA-N 466.562 6.378 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(SC)cc2)cc1OC 2420768 BQEZRHJGPKGCED-VWLOTQADSA-N 487.577 5.320 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1cccc2ccccc12 2443722 GIHLQEZRXXVMIS-UHFFFAOYSA-N 458.518 5.610 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(C3CCCCC3)cc2)nc2ccccc12)c1cccs1 2590131 BWSHVIYZIRFWEV-UHFFFAOYSA-N 455.579 7.051 0 40 JKAB CC(C)Cc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3n2)cc1 2753632 RAXFIPQRVACNSU-UHFFFAOYSA-N 462.637 7.195 0 40 JKAB CN(C)CCCNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12 2773464 BSZMTXBZKBJRRG-UHFFFAOYSA-N 468.439 5.643 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4Cl)cc3N2)cc1OC 3012080 DDSWBCDACJCCEL-OXJNMPFZSA-N 494.901 5.144 0 40 JKAB CCOC(=O)c1cccc(-c2csc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)n2)c1 3176584 NSLISMWTBJTZRC-UHFFFAOYSA-N 479.561 6.454 0 40 JKAB CC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccc(Br)cc3)cc12 3221625 FEJOYOGTSQOFHE-UHFFFAOYSA-N 487.169 5.270 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)c3cc(Cl)nc(Cl)c3)cc2)cc1 3259598 CXRLSHSATJAIHF-UHFFFAOYSA-N 487.383 6.664 0 40 JKAB O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ncc(C(F)(F)F)cc1Cl 3285655 PFRUQGYVRYWPIY-UHFFFAOYSA-N 451.927 5.081 0 40 JKAB COc1ccc([C@@H]2c3c(C)nn(-c4ccc(Cl)cc4)c3N=C3N(c4ccccc4)N=NN32)cc1 3328393 SKPAABMVGVPRKA-HSZRJFAPSA-N 469.936 6.038 0 40 JKAB COc1cccc(N(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c2nc3ccccc3s2)c1 3337211 YNKSJBSUQKTIHS-OUKQBFOZSA-N 454.473 6.702 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 3378313 MBXYNZCCXJORCB-UHFFFAOYSA-N 474.900 5.388 0 40 JKAB O=C(Nc1nc(-c2cccs2)cs1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 3411478 XFQVYSLQMALVPV-UHFFFAOYSA-N 481.624 5.265 0 40 JKAB CCCn1cc(S[C@H](C)C(=O)Nc2sc3c(c2C(=O)OCC)CCC3)c2ccccc21 3582001 ZTZJSTRZQKLHJF-OAHLLOKOSA-N 456.633 5.898 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)ccc3Cl)nc2c1 3767914 BMOBYGINDFDCKQ-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CSC1=N/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1C 8438504 ZGGUMDLHBAJZCV-FNHQQPGVSA-N 456.439 5.228 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5[C@H](O)C[C@]43C)[C@H]2C1 8681776 KLHSKTMVSOWVLD-RHUZJASMSA-N 472.710 6.204 0 40 JKAB biogenic,in-vitro CCc1ccc(N(C(=O)c2ccoc2C)[C@H](C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1 8687034 IZAHCQNYZNJCCX-SANMLTNESA-N 460.574 5.606 0 40 JKAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4C)C3)nc3ccccc32)cc1 8755746 LFXOLYUVPQLPOM-IBGZPJMESA-N 475.976 5.606 0 40 JKAB CCn1cc(/C=C(\NC(=O)c2ccco2)C(=O)NCCc2c[nH]c3ccc(C)cc23)c2ccccc21 8757778 ASUCDSPMKQBOST-XYGWBWBKSA-N 480.568 5.174 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)ccc3o2)c1 8831137 CIYOQVHYRGPJJL-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB COc1ccc(/C=C2\SC(=O)N[C@@]23Oc2ccccc2[C@@H]2CC(c4ccccc4)=NN23)cc1 8869138 JNJSPNVBUYQFGK-OYLLOQDESA-N 455.539 5.390 0 40 JKAB Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CC(C)(C)SCc1ccc(F)cc1 8873867 VTJADERBVPMSAC-UHFFFAOYSA-N 464.433 6.905 0 40 JKAB O=C(Nc1cccc(C(=O)Nc2nnc(CCCOc3ccccc3)s2)c1)c1ccccc1 9095476 VIZMLFDTDJHHNL-UHFFFAOYSA-N 458.543 5.054 0 40 JKAB CCOc1ccc(-n2c(SCc3nc(-c4ccccc4OCC)no3)nnc2-c2ccccc2)cc1 9185043 GJIGCHOCSNQSFM-UHFFFAOYSA-N 499.596 6.074 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1 9232591 WROBZPSDSGUPNS-BUVRLJJBSA-N 488.565 5.258 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)cc1 9238057 UFSFTIVHBXLXQB-LEWJYISDSA-N 461.978 5.305 0 40 JKAB Cc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1C 9238387 WULLZOKHCBLAIF-YADHBBJMSA-N 459.550 5.099 0 40 JKAB Cc1ccc(C)c(Nc2nn3c(=O)c4ccc(C(=O)Nc5ccc(C)c(C)c5)cc4nc3s2)c1 9274496 WXFLJHSHTMYJIQ-UHFFFAOYSA-N 469.570 5.534 0 40 JKAB Cc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)[C@H](c3ccc(Br)cc3)C2)cc1 9310050 JZNDQAPWDGBSOX-QFIPXVFZSA-N 453.767 6.402 0 40 JKAB COc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2[C@H](C)N2CCCCC2)cc1 9365833 DAVJWTHIUCWZTB-SFHVURJKSA-N 476.606 5.165 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)NCc2ccccc2Cl)n1-c1ccccc1 9372486 CGJQIYSSXDOOMA-UHFFFAOYSA-N 464.978 5.005 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2NC(=O)[C@H]2COc3ccccc3O2)c(C(=O)c2ccccc2)c1 9391426 PBDSOGQNTAWAOE-HHHXNRCGSA-N 492.531 5.257 0 40 JKAB COc1cc(OC)cc(C(=O)N(Cc2cccnc2)c2nc3ccc(Br)cc3s2)c1 9829689 LXKBUORUMJJOEG-UHFFFAOYSA-N 484.375 5.318 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)c(Cl)c1 9834642 YCZWWFBDDUSPOR-UHFFFAOYSA-N 479.945 5.477 0 40 JKAB Cc1ccc(-c2cnc(CCC(=O)Nc3cc4c(cc3Br)OCCO4)o2)cc1C 11413160 PYKBFIFFFZOPSY-UHFFFAOYSA-N 457.324 5.063 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4c(C)cc(C)cc4C)c(N)c23)cc1 12249997 QXDPFBWSVNEXKB-UHFFFAOYSA-N 477.633 7.698 0 40 JKAB COc1ccc(/N=c2\oc3c(OC)cccc3cc2S(=O)(=O)c2ccccc2)cc1Cl 12437385 JASLPPWZSANLCC-BZZOAKBMSA-N 455.919 5.169 0 40 JKAB Cc1ccc(-c2csc(N(Cc3ccccc3)C(=O)c3ccc(Br)cc3)n2)cc1 12469003 SKWFXMMGZCETFG-UHFFFAOYSA-N 463.400 6.728 0 40 JKAB Cc1cccc2cc(CN(Cc3ccccc3Cl)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c12 12646207 HUSFICRAIWQXAQ-UHFFFAOYSA-N 466.368 6.378 0 40 JKAB Cc1ccc(N2C(=O)N(CC(=O)c3c(-c4ccccc4)n(C)c4ccccc34)C(=O)[C@@H]2C)cc1 12682317 PFHYQRCBZYNLOW-IBGZPJMESA-N 451.526 5.194 0 40 JKAB CC(=O)N(c1nc(/C=C2\CCn3c2nc2ccc(Cl)cc2c3=O)cs1)c1ccccc1F 12814546 NWUZXHPPNSBDJA-GXDHUFHOSA-N 466.925 5.274 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13064799 XKOLODUXEZJPJJ-DEOSSOPVSA-N 464.658 5.563 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 13065066 JDTZUKADIUHMFB-AREMUKBSSA-N 484.648 5.466 0 40 JKAB CCn1c(-c2ccccc2OC)nn(CN2CCC[C@H](c3nc4ccccc4s3)C2)c1=S 13071769 BBMRJCJBMGVZEA-KRWDZBQOSA-N 465.648 5.556 0 40 JKAB O=C([C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1)N1CCCC1 13112213 LRSPDZWDRNSNHV-JOCHJYFZSA-N 469.010 5.301 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1 13114356 JQRQOZQFUHCTTI-QHCPKHFHSA-N 488.544 5.354 0 40 JKAB CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)CSc1nc(C)cs1 13134229 GLNMKGGNCLGMHD-UHFFFAOYSA-N 487.455 6.394 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2 13141110 MVMMTDCPLIGONZ-UHFFFAOYSA-N 478.961 5.106 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC(=O)[C@@]2(O)C1 13423773 QEDZDAWIPDLZAN-ZSOGEXKKSA-N 460.699 6.333 0 40 JKAB biogenic,in-vitro O=C1C[C@@H](c2ccccc2)Oc2c(Cc3ccccc3O)c(O)c(Cc3ccccc3O)c(O)c21 13451339 WBZSDBHJYZORRP-VWLOTQADSA-N 468.505 5.397 0 40 JKAB biogenic,in-vitro CCOc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13497606 LWYACIOCNOVYNG-VWLOTQADSA-N 466.603 5.424 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499636 NPMRYXVAWOUVAS-VWLOTQADSA-N 488.636 5.773 0 40 JKAB COc1cc(OC)cc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 13502312 MQAZUMHCKYFZTN-AREMUKBSSA-N 491.563 5.075 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc(Cl)c3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 13513033 QWXNRGCHBHSMDQ-NJDAHSKKSA-N 473.743 5.698 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCC(c3ccccc3)CC2)o1 13595595 QLBAJGRGEYFNLW-CXSPSCEVSA-N 477.402 6.948 0 40 JKAB CC[C@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13711914 MJNHSUHAQBFQJR-XMMPIXPASA-N 471.022 5.114 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@H](c1ccccc1)N2 13778909 KBTPYVWJFZDQGY-NQOXEKHISA-N 469.520 5.224 0 40 JKAB CCCN(CCC)S(=O)(=O)c1cccc(-c2cs/c(=N\c3ccccc3)n2CCCOC)c1 13807070 QRCORGCOCLHBAR-QPLCGJKRSA-N 487.691 5.296 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)cc1 14091641 CBORQIRHPDZTJG-UHFFFAOYSA-N 471.797 5.106 0 40 JKAB CC(C)(C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 14274532 RFFAALMKRFFFJJ-YRNVUSSQSA-N 489.424 6.783 0 40 JKAB CCCC(=O)N1c2ccccc2[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C 14607268 BQLHZAUSXFWMBE-LVXARBLLSA-N 462.615 5.857 0 40 JKAB CC(C)(C)c1cc(CSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O 16323015 WDADBLVKSMBMAN-UHFFFAOYSA-N 456.736 8.580 0 40 JKAB Cc1cc(C)c(Nc2nnc(S[C@H](C)C(=O)Nc3c(C)nn(C)c3C)s2)c(Cl)c1 16328558 SOCXTNHMRHIYIW-CYBMUJFWSA-N 451.021 5.022 0 40 JKAB Clc1ccccc1COc1ccc(Br)cc1CNCc1ccc2c(c1)OCO2 16450017 OJDCQIFYRQCPAB-UHFFFAOYSA-N 460.755 5.700 0 40 JKAB CC(=O)C[C@@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16758014 VCFCDKMIIAKVOX-MRXNPFEDSA-N 466.404 6.310 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3c(C)cccc3C)CC2=O)cc1 16903452 SLEJOSFULHNTDO-ZCYQVOJMSA-N 483.612 5.176 0 40 JKAB CCOc1ccc(Cl)cc1C1N(Cc2ccc(OC)cc2)CCCN1Cc1ccc(OC)cc1 19326422 TXPBAEIHIZCJSG-UHFFFAOYSA-N 481.036 6.163 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 19855619 YFUVCBVPYAHJDD-UHFFFAOYSA-N 495.000 5.726 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cccc2c(Br)cccc12 20139078 BXONPZANUVFYOZ-UHFFFAOYSA-N 452.304 5.616 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)C1(c2ccccc2)CCCC1 20153570 RGPNLIXBPHGYEJ-UHFFFAOYSA-N 454.979 5.417 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccccc2)n1-c1ccccc1)CN(Cc1ccccc1)CC3 20813620 BKNJGLAXQDQAEN-UHFFFAOYSA-N 495.673 6.298 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1cccc(Cl)c1 21005634 KYNNIAVAFRVCEX-DEOSSOPVSA-N 459.933 5.688 0 40 JKAB CC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5nsnc5c4)ccc3o2)cc1 21595228 IIWWDYZRNNIJQW-UHFFFAOYSA-N 487.610 5.924 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3O)oc2c1 21595813 POLUVJNWWBYJJV-GXDHUFHOSA-N 495.560 6.295 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=O)c3sc4cc(Cl)ccc4c3Cl)nn12 21595911 XNIQKWDNQGCKAI-UHFFFAOYSA-N 460.371 5.935 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccc(OC)cc1 21937106 GMSANOGNALYHPS-ZEQRLZLVSA-N 498.608 5.047 0 40 JKAB COc1ccc(-c2noc(CN(C3CCCCC3)S(=O)(=O)c3ccc(C(C)C)cc3)n2)cc1OC 22257105 FYKCNYZUQJAYHA-UHFFFAOYSA-N 499.633 5.401 0 40 JKAB Cc1ccc(N(CC(=O)N(C)Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1Cl 22511402 SZUDEQTVHVBJNF-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB O=C(OCc1cccc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1 24522548 MQFPHXJQXCYMLE-UXHICEINSA-N 454.979 5.952 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3ccccc3)s/c(=N\c3ccccc3)n2C[C@@H]2CCCO2)cc1 27015895 PSCRAEHGDXSBJB-NFOKUVPFSA-N 469.610 6.189 0 40 JKAB CCN(C(=O)COc1ccc(Cl)c(C)c1)[C@@H](c1ccc(OC)cc1)c1c[nH]c2ccccc12 27993118 QASZWLJVXMSEED-MHZLTWQESA-N 462.977 6.155 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 30870606 SFWADAQINVVVBW-QHCPKHFHSA-N 464.993 6.686 0 40 JKAB COc1ccc(-c2c(C(=O)O)sc3c2N=C(O)C[C@@]32C(=O)Nc3ccc(Br)cc32)cc1 32073634 WGPHXVMORCHCHO-QFIPXVFZSA-N 499.342 5.114 0 40 JKAB CCCOc1c(Cl)cc(/C=C/C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc1OCC 32738650 VYELEQRTNLBZEM-MDZDMXLPSA-N 498.988 5.507 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C\c3cc(C)n(CC(C)C)c3C)c3ccccc3C2=O)cc1 33039532 XWZUXFXAUHALDZ-QQXSKIMKSA-N 470.569 5.665 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)/C=C/c1cc(Br)cc(Br)c1OC 34955827 YMVDHAAZOLRODY-WTNCMQEWSA-N 467.201 6.386 0 40 JKAB COc1cc(-c2nc3c(-c4ccc(Cl)cc4)cnn3c3c2C[C@@H](C)CC3)cc(OC)c1OC 35326942 CZJNFXXGGONFKP-HNNXBMFYSA-N 463.965 5.867 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1 35526370 FSOJWSZXMAOQKB-UWWOYPFFSA-N 492.641 6.161 0 40 JKAB Cc1ccccc1COc1c(Cl)cc(Cl)cc1/C=c1\sc2nc3ccccc3n2c1=O 36081999 CCDZRXIWCBBMGC-NHDPSOOVSA-N 467.377 5.651 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 36808969 NTWZIHDKVFIKIB-UHFFFAOYSA-N 458.587 5.296 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc(F)cc2)[C@H]3c2ccc(OC)cc2)cc1 38203814 REQMDWXLTSMBAH-VTGKXDFBSA-N 470.544 6.280 0 40 JKAB CC1(C)CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@H]2C1 38925986 MIJYXULNPSFWEK-GPFRYGGMSA-N 456.711 7.234 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)c2ccccc2)cc1 44840123 PKHIXVISKVSWQX-MUUNZHRXSA-N 484.621 5.932 0 40 JKAB C[C@@H](NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)c1ccc(F)cc1 44900654 ZJZUZLNAIRZYGT-OAQYLSRUSA-N 488.584 5.712 0 40 JKAB Cc1nc(CSc2ccccc2C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1 45851601 OBBOOTCETNJBAL-UHFFFAOYSA-N 461.387 5.960 0 40 JKAB C=Cc1ccc(CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccc(C)cc2)cc1 45924332 YCHPUSOCCAJGOH-UHFFFAOYSA-N 455.608 6.298 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641648 DUSNOCWTFZCGRB-VWLOTQADSA-N 472.637 5.430 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCc1ccc(Cl)cc1 59418201 SSFWHJPYGKDGDW-LPYMAVHISA-N 486.376 6.822 0 40 JKAB CCOc1ccc(-c2noc(-c3nn(-c4ccc(Br)cc4)c(=O)c4ccccc34)n2)cc1 64949929 PLGVKJGGFQHTKH-UHFFFAOYSA-N 489.329 5.264 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2ccccc2OCc2ccccn2)S1 96116655 GCEWQAZEMHAPKE-GCJKJVERSA-N 464.591 5.167 0 40 JKAB Cc1ccccc1N[P@]1(=O)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2F)N1C 102350493 VYTBVJSSJCZIGR-MGBGTMOVSA-N 459.465 5.582 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 106687196 JRJAMCYSCAMMDY-QFEZKATASA-N 472.997 6.888 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1Cc1ccc(Cl)cc1 106687270 JFYJDRKWNSKBGV-GRSHGNNSSA-N 464.757 7.143 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Cl)c1OCc1ccc(C)cc1 205781157 PLKWGKYLPHKRJT-RGVLZGJSSA-N 489.977 5.224 0 40 JKAB C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3F)o2)S1 222632404 DDNVWZYSPIGJKI-CFGAKRJMSA-N 458.356 5.833 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 222705809 JEMPEKFRHZJCIX-HXUWFJFHSA-N 453.435 5.418 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 222734750 FCHZAJRFOWKUAE-HXUWFJFHSA-N 455.813 5.521 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222791230 NUFNXTRJHDUAAM-MUUNZHRXSA-N 474.620 5.397 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3cccc(Cl)c3Cl)cc2)S(C)(=O)=O)c1 222958195 UTFATQUMELNFLE-UHFFFAOYSA-N 477.413 5.829 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 222976554 DRZMLEMBEQMZBW-QUGAMOGWSA-N 481.017 5.614 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c(C)c1 222982794 QIUXKEPUMKYKDH-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1cccc2ccccc12 223174651 UWJTZDHFLKIQKC-SSEXGKCCSA-N 478.636 5.857 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 223174989 MXAVKLKFFMRHOY-SANMLTNESA-N 478.633 5.144 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 223194569 YFUCDOWRMWTATE-UXHICEINSA-N 495.461 5.867 0 40 JKAB COc1ccc(CN(C(=O)C(C)C)[C@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1 223272263 PCMLPEJHYONOPM-AREMUKBSSA-N 479.020 5.261 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 223361850 SRJYJKHVEKGZQY-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 223639201 KZSNEHKJPSGAAJ-IDISGSTGSA-N 493.047 5.446 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 223778382 ZOLIWBLTNOAIFD-JWQCQUIFSA-N 476.001 6.489 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)c1 223793489 XTGJSNWZOFXURT-QFIPXVFZSA-N 452.664 5.321 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 224004183 HPUIIPPJHWDEIN-QGZVFWFLSA-N 477.432 5.411 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224072218 CVWHSPROSGHYRL-HSZRJFAPSA-N 495.516 5.993 0 40 JKAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)c1C 224087898 YJWSEPXKBDBKPX-LOSJGSFVSA-N 475.662 5.600 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 224112224 YAHXKNQPXMGVCF-NDEPHWFRSA-N 488.697 5.703 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1cccc(Cl)c1 224147006 OWDVNKMTHGTJAC-UHFFFAOYSA-N 470.274 6.852 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 224186555 ZYOKEQSMNCGOSL-SANMLTNESA-N 458.602 5.393 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 224231242 KZKZKDASJGVCJC-DEOSSOPVSA-N 499.438 5.539 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccc2ccccc2c1 224312526 NUFSWAGRWPYERP-UHFFFAOYSA-N 462.343 6.442 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)c1 224318162 OICJUCCKNIMPQX-UIOOFZCWSA-N 483.593 6.142 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 224360062 GEMHBKWDVXNRCA-FTJBHMTQSA-N 495.677 6.783 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cn2)N1c1ccc(Cl)cc1 224475263 NOOSGNWTOMNPHV-YADHBBJMSA-N 466.397 5.751 0 40 JKAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1C 224493432 LIWZWHDCKLVOTM-VXKWHMMOSA-N 485.451 5.086 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1COc1ccccc1C(C)(C)C 224509956 WKQBPOLFPMJAER-UHFFFAOYSA-N 482.418 6.977 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224515600 JDBVHVMCNAZQRZ-IBGZPJMESA-N 476.231 5.786 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224758944 AAYJIFYMCLYOQT-HHHXNRCGSA-N 472.629 5.155 0 40 JKAB CCOc1ccc(-c2cnc(CCC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)o2)cc1 224862156 MMTRDQBPNDUVJY-UHFFFAOYSA-N 462.933 6.757 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224867844 FWSIXGDCBFMMEU-LJAQVGFWSA-N 468.641 5.545 0 40 JKAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1 224876674 QRNZLDSLIPWKOV-JWQCQUIFSA-N 490.032 5.474 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1 224881541 SDZHQYDKQVYPIL-DQEYMECFSA-N 492.000 6.276 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2Cl)cc1 224912060 ZHKBQMLUTNZQMZ-UHFFFAOYSA-N 469.994 5.302 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1C1CCCC1 225010176 GFHYPVOUONQEOX-FGZHOGPDSA-N 457.430 6.094 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)o1 225062305 DKWVJWOAISSLBI-UIOOFZCWSA-N 484.581 5.178 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OC)c(OC)c1 225092694 MVFXHBQDHKVHBR-VWLOTQADSA-N 480.649 5.201 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225244354 NIFZOFNFMJWHGX-GDLZYMKVSA-N 468.641 5.627 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 225289246 QPPDOWKBFRGZDQ-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl 225341569 CTNMTYXNOZVLSO-HHHXNRCGSA-N 495.038 5.886 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225366753 PNFZDZDDDOUJHM-AREMUKBSSA-N 497.639 5.099 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(C2CC2)c1C 225544363 KVYPRHCOEKDLQZ-RRPNLBNLSA-N 487.673 5.399 0 40 JKAB COc1ccc2cc(S(=O)(=O)NCCSCc3c(Cl)cccc3Cl)ccc2c1 225666294 APNMJSVYZNDMRZ-UHFFFAOYSA-N 456.416 5.367 0 40 JKAB Cc1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc3c(c1)sc(=O)n3Cc1ccccc1)CC(C)(C)O2 225750544 QPLMQYMUYCPQDV-NRFANRHFSA-N 494.638 5.000 0 40 JKAB FC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NCc2ccccc2Cl)n1 225938629 FKHCPRIPRKMTRZ-UHFFFAOYSA-N 477.943 5.198 0 40 JKAB O=C(c1cccc(Cc2ccccc2F)n1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257211299 BYJVMJLMGYXAAI-NRFANRHFSA-N 473.523 5.549 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)N(CCc4ccccc4)CC(=O)O)ccc3O2)cc1 257219076 DFMZGPOEKTXKLL-JGCGQSQUSA-N 499.651 5.835 0 40 JKAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4sc(-c5cccnc5)nc4C)C3)o2)cc1 257243459 IHAYHDRAZDRBSQ-HXUWFJFHSA-N 474.586 5.121 0 40 JKAB COc1ccc(-c2cccc(CN3C[C@@H](c4ccc(F)c(F)c4)[C@@]4(CCCC(=O)N4)C3)c2)cc1 257272938 NELPOMDFSRCSKZ-RBJSKKJNSA-N 462.540 5.279 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC[C@@H](Cc3cccc4cnccc34)CC2)c1 257287476 PQDVAHPWJCIACI-JOCHJYFZSA-N 469.585 5.904 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)c(C)c1 408535682 OKVXUFMRBWSZKV-UHFFFAOYSA-N 465.406 5.357 0 40 JKAB CCc1s/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)n(CC)c1-c1ccc(Br)cc1 408561715 KLAJXDGLKOTEAA-RWEWTDSWSA-N 473.480 6.205 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 408613770 YBROYKPJVONWHG-IBGZPJMESA-N 471.022 5.057 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)sc2c1CCC2 408626976 YROJMMFMZMCJSW-UHFFFAOYSA-N 498.626 5.083 0 40 JKAB CCn1c(S/C(=C\c2cccn2-c2ccc(Cl)cc2)C(=O)O)nnc1-c1ccc(Cl)cc1 408632582 JRQWYXOUZYKKTH-ZHZULCJRSA-N 485.396 6.280 0 40 JKAB CSc1nc(N2CCCC2)c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)sc2n1 408637125 YBBBCNBMGUVKPC-UHFFFAOYSA-N 476.627 5.845 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(Cl)cc2)cc1 408696914 GDYWOZRUWYDATJ-UHFFFAOYSA-N 497.780 5.920 0 40 JKAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1 408748473 ATBJIHSXXSXJFC-HUUCEWRRSA-N 495.453 6.725 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@@H]1Cc3ccccc3[C@@H]21 409000996 ZOUZMWMEIJJIQY-OZNIXHKMSA-N 481.979 7.088 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)O1 409005817 WQLLFXKFMOUDEO-MTJSOVHGSA-N 498.760 6.035 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 409006284 ZZRUOSSPXKBNBM-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CCOC(=O)c1cc(N2C(=O)[C@@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@H]3C2=O)ccc1Cl 409045556 ZEYOESWMCOIIRO-KWMZMRFFSA-N 492.358 5.264 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1Cc1ccccc1F 409068738 STBIZIBJMPVDNJ-WGOQTCKBSA-N 452.485 5.651 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccc(Cl)cc2)cc1 409090098 QNHCPLBBRLTVQT-UHFFFAOYSA-N 497.451 6.843 0 40 JKAB CCOc1cc(CNc2ccccc2CC)cc(Br)c1OCc1ccccc1F 409110490 CPBVXJSWRLHTJX-UHFFFAOYSA-N 458.371 6.740 0 40 JKAB O=C1S/C(=C/c2ccc(F)c(Br)c2)C(=O)N1Cc1cccc(Br)c1 409154225 KCHBEISVRDRTNG-OVCLIPMQSA-N 471.145 5.587 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2cccc(I)c2)c2ccccc2)cc1 409181928 GRGOSTOFRSKVGF-OAQYLSRUSA-N 456.279 5.381 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCCOc3ccccc3)c2)C1=O)c1ccccc1 409227189 UAQWBLYJAUFTBJ-JJIBRWJFSA-N 459.523 5.064 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 409270288 OTTCTVJFYVFPQN-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB COc1ccc(C)cc1N(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 409325075 WPCIELDJWITBBS-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)c4ccc(Cl)cc4)C3=O)cc2)c1 409352164 WPELOPOCZVZULV-ZVHZXABRSA-N 477.969 6.147 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C 409354565 HWRXPORWCGGRCF-UHFFFAOYSA-N 485.407 5.592 0 40 JKAB CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCC[C@@H](c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1 585262731 AHHHQAXXZUASBH-QGZVFWFLSA-N 498.027 5.059 0 40 JKAB CCc1nccn1CCOc1cccc(CN2CCC[C@](COc3ccccc3F)(OC)CC2)c1 585270201 CVNWMYFZPPFXHI-NDEPHWFRSA-N 481.612 5.114 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCn4cc(C)cn4)cc3)CC2)c1 585271628 BDOFECHXPAKIFW-MHZLTWQESA-N 484.040 5.028 0 40 JKAB CCN1CCCCN(C(=O)c2cccnc2Cl)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561024 KAYDGELGNMYLEV-JOCHJYFZSA-N 492.019 5.123 0 40 JKAB CCN1CCCCN(C(=O)c2cccnc2Cl)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562211 KAYDGELGNMYLEV-QFIPXVFZSA-N 492.019 5.123 0 40 JKAB CCCCCC(=O)N1CCCCN(CC)C(=O)c2ccccc2OC[C@@H]1Cc1ccccc1 643562527 PNAQQANYQDOQEG-DEOSSOPVSA-N 450.623 5.342 0 40 JKAB CC1=NN(c2ccccc2)C(=O)[C@H]1C(c1cc(Cl)ccc1O)[C@@H]1C(=O)N(c2ccccc2)N=C1C 1505840523 KZFJTDZELZDZFF-DNQXCXABSA-N 486.959 5.207 0 40 JKAB CCCCC/C=C/C/C=C/C[C](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 1560411697 XBEUNRNWUDCABS-LWFAIBFJSA-N 490.705 6.597 0 40 JKAB CCSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1-c1ccccc1OC 1889292220 HEYSKETXAAGFLZ-UHFFFAOYSA-N 455.630 5.341 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c(C)c1 640243 UBPWTMRTAPQRQH-UHFFFAOYSA-N 458.967 5.154 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)c(Cl)c4)c3N2)cc1 675188 IUFNVDKPQKGIGE-QZTJIDSGSA-N 452.839 5.897 0 40 JKAB COc1ccc2cc(CN(Cc3ccccc3OC)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 928130 LGSHAEFQEAQCAJ-UHFFFAOYSA-N 477.561 5.084 0 40 JKAB O=C(Nc1cc(Cl)ccc1O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 978115 FFXXYEOELLYQRG-UHFFFAOYSA-N 458.827 5.125 0 40 JKAB Cc1c(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(=O)n(-c2ccccc2)n1C 1022597 ATZVEEALHZORDT-UHFFFAOYSA-N 469.651 5.655 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(Cc1cccs1)C(=O)Cc1c[nH]c2ccccc12 1329657 RNUFYVAWYPFSID-HHHXNRCGSA-N 486.641 5.386 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1 1331796 GHBQTGQOQMJJBQ-NDEPHWFRSA-N 498.604 5.106 0 40 JKAB CCOc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2F)cc1 1332198 BQJUOAFXRHJWKW-RUZDIDTESA-N 488.494 5.180 0 40 JKAB Cc1cccc(C(=O)N2CCc3cc(-c4nc(NC(=O)c5ccc6c(c5)OCO6)sc4C)ccc32)c1 1354662 XYLGUSYCECDLLP-UHFFFAOYSA-N 497.576 5.611 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(Cl)cc3)cc2c1 1359637 QGDYYGFZFIVAFY-UHFFFAOYSA-N 474.944 5.370 0 40 JKAB CC(=O)c1cc(C(C)C)c(OC(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)cc1C 1470938 WPCKVYBFZIUKOL-OAQYLSRUSA-N 457.832 5.750 0 40 JKAB c1ccc(CSc2ncnc3sc4c(c23)C[C@H](c2ccccc2)S[C@H]4c2ccccc2)cc1 1825456 XVCJMPGBXGCRBV-NOZRDPDXSA-N 482.699 8.104 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2-c2ccccc2)C2(CCCC2)Cc2ccccc2-3)cc1 1836983 HYMSKTWEXUBMEI-UHFFFAOYSA-N 464.634 6.868 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc(Cl)ccc4Cl)c3)nc2c1 1857654 BJDLGKUTUKDYTP-ZDUSSCGKSA-N 473.787 8.221 0 40 JKAB Cc1oc2cc3oc(=O)c(CCC(=O)Nc4ccc(Oc5ccccc5)cc4)c(C)c3cc2c1C 2092884 VNYVGBJBOKZDKH-UHFFFAOYSA-N 467.521 6.828 0 40 JKAB biogenic CC(C)OC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc2c1CC[C@H](C)C2 2093194 XGMCHKAQPIHOPM-PPGNKHEKSA-N 452.403 6.397 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4c(Cl)cccc4Cl)n12)CCC3 2213635 IPDRNDRHSLHDJV-UHFFFAOYSA-N 453.445 6.149 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccs1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21 2218799 WNIVKKJKEZQRAO-AREMUKBSSA-N 486.604 7.038 0 40 JKAB O=c1c2c3c(sc2n(Cc2ccccc2Cl)c(=O)n1-c1ccc(Cl)cc1)CCCC3 2240347 YEPYUEDRLVUJGY-UHFFFAOYSA-N 457.382 5.448 0 40 JKAB CC(C)(C)NC(=O)CN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc(Br)ccc1O2 2306024 IRBUXCWAMOZHDW-DEOSSOPVSA-N 455.396 5.264 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(C(C)C)cc2)cc1OC 2336983 XYLPBLBLMBZSQR-IZLXSDGUSA-N 480.568 5.631 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)sc1C 2345746 AKQYBXVUAIVMHF-NRFANRHFSA-N 479.001 6.567 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 2352615 FFUGPPFEFROBAH-HSZRJFAPSA-N 484.533 5.560 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Br)c1)N(c1nccs1)C3=O 2404400 DIQIQVVTDGEXBY-QGZVFWFLSA-N 453.317 5.070 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccccc2F)cc1 2418765 SBAXXSKLCGAVFR-VWLOTQADSA-N 457.501 5.345 0 40 JKAB O=C(c1ccccc1)[C@@H](Sc1nnc(Cc2cccs2)n1CCc1ccccc1)c1ccccc1 2633077 FKGIXOGVGFPLOO-NDEPHWFRSA-N 495.673 6.889 0 40 JKAB CCC(CC)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(OC)cc1 2651133 WYWQKTANZOEIQK-UHFFFAOYSA-N 466.651 5.637 0 40 JKAB CC(C)Cc1ccc([C@H](C)C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1 2669400 RCNYRJSASRBHIP-INIZCTEOSA-N 457.437 6.437 0 40 JKAB Cc1ccc(C)c(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)c1 2714468 RZSPOAWXPAUWNB-UHFFFAOYSA-N 494.042 6.684 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)N(C)c4ccccc4)n2)Cc2cccc(C)c2O3)cc1 2715918 CKYUVJRUGCBXCQ-UHFFFAOYSA-N 483.593 5.912 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)NCCc2ccccc2)cc1 2717590 XGPSPVQIXIJNTF-AREMUKBSSA-N 490.669 5.362 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2768861 XEZXUFCAOVHSGK-UHFFFAOYSA-N 450.489 5.892 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2Cl)cc1OC 2916750 GMFXJWLWKMDLKP-DQEYMECFSA-N 472.932 5.161 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4Cl)c3N2)cc1 3012621 PDUQDDAYKVGRPC-IAGOWNOFSA-N 469.294 6.411 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)c2ccccc2OC)nnc1-c1cccnc1 3222390 MTEGDDCPYIDOIO-UHFFFAOYSA-N 458.587 5.438 0 40 JKAB CCN(Cc1ccccc1)C(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 3288143 JXCFDNRRDNCPHA-UHFFFAOYSA-N 481.687 5.593 0 40 JKAB O=C(C[C@@H](C(=O)c1ccccc1)c1nc2ccccc2s1)Nc1ccc(Cl)c(Cl)c1 3311778 HTSJMYAEMNEHSF-INIZCTEOSA-N 455.366 6.598 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1 3336384 MGHMZOVOGRJZGQ-UHFFFAOYSA-N 496.938 5.891 0 40 JKAB CCCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2CCc2ccccc2)c1C 3341358 IAIRBRPMCZDJIW-UHFFFAOYSA-N 488.657 6.000 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(O)c2)N1Cc1ccccc1Cl 3656123 UUENQXVCLLQKSY-NRFANRHFSA-N 452.293 5.551 0 40 JKAB CO[C@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)CC4=CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@@H]32)C1(C)C 5119304 DJDONKFPLSVJGI-ZDPAAULHSA-N 454.739 8.002 0 40 JKAB CC(=O)Nc1ccc2nc(Cc3ccccc3)n(Cc3ccc(-c4ccc(Cl)cc4)cc3)c(=O)c2c1 6073853 GVHDSYYBWYBRBH-UHFFFAOYSA-N 493.994 6.314 0 40 JKAB CC(C)(C)c1cc([C@H](c2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)cc(C(C)(C)C)c1O 6143156 NUNBBMQIIVBESY-DEOSSOPVSA-N 472.581 6.685 0 40 JKAB biogenic CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccccc1Cl 6511000 CUSWBXVOIDRDJK-UHFFFAOYSA-N 466.368 5.956 0 40 JKAB O=C(/N=c1\scc(-c2ccc(Br)cc2)n1CCc1ccccc1)c1ccccc1 8430817 FGYBKZJHBKACLK-LCUIJRPUSA-N 463.400 5.963 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Br)sc3c2CCCCC3)cc1 8445667 OCXXFKKGFQHMGC-UHFFFAOYSA-N 483.431 6.593 0 40 JKAB O=C1[C@H](Oc2ccccc2)[C@]2(c3ccccc3)C[C@H](c3ccc(Cl)cc3)Sc3ccccc3N12 8452070 OJMYGGYEMBZQRP-IUAQSZDVSA-N 484.020 7.267 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc1 8452525 AJVQZIDCJVJIKO-UHFFFAOYSA-N 484.936 5.269 0 40 JKAB CCOc1cc(-c2ccc(OC)c(OC)c2)c/c(=N\c2cc(C)cc(C)c2)c2c(C)oc(C)c12 8740232 UVLITNIJUTZDSA-BGABXYSRSA-N 457.570 6.982 0 40 JKAB biogenic CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1 8831473 YDUJZMYAOYETKK-UHFFFAOYSA-N 461.587 5.521 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(NC(=O)c2cccs2)c1 8832346 NKTQIVCRHSHATB-JXMROGBWSA-N 457.349 5.423 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 8833386 GJAYVKGJVLGFSA-SDNWHVSQSA-N 474.347 7.449 0 40 JKAB CCCCCOc1ccc([C@@H]2Oc3ccc(OC)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 8837413 RSTGAMUYUHYWCN-YTMVLYRLSA-N 472.585 6.515 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OC 8846269 BRHQLDRNFINHAK-SANMLTNESA-N 484.552 5.429 0 40 JKAB CCOc1ccc2nc(NC(=O)c3nc(SCc4ccc(F)cc4)ncc3Cl)sc2c1 8868330 BDLGSHYSIZISNR-UHFFFAOYSA-N 474.970 5.822 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1 8893148 PEUPDOPVHHWQNV-UHFFFAOYSA-N 475.639 5.803 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1 8900117 GBLHFKYCICDFLJ-UHFFFAOYSA-N 485.765 6.707 0 40 JKAB C[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2C(N)=O)C1 8901432 UCFKVTLXWDCZQK-LHXVZLOVSA-N 475.397 6.191 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)o1 8965705 SHNXTJQBWBFIQN-INIZCTEOSA-N 477.517 5.576 0 40 JKAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)N1CCC(c2nc3ccccc3s2)CC1 8982272 XSCUHNGEDRAZBT-UHFFFAOYSA-N 488.560 5.757 0 40 JKAB Cc1ccccc1NC(=O)CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 9008877 LABFPCOVLMDYPN-UHFFFAOYSA-N 482.634 6.434 0 40 JKAB CCOc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1O 9046137 WTBZXOCOKIPZQM-UHFFFAOYSA-N 463.921 5.855 0 40 JKAB biogenic O=C(CSc1nnc(C(c2ccccc2)c2ccccc2)o1)Nc1ccccc1Br 9200105 GFVDKIPWWMEBMF-UHFFFAOYSA-N 480.387 5.743 0 40 JKAB COc1cc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3cc(C)cc(C)c3)c2cc1OC 9225273 JCHYVZLMMXKAMD-UHFFFAOYSA-N 485.584 5.195 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(C)c2C)cc1 9237072 SIKNVQUVWYGMGG-RPWUZVMVSA-N 485.613 5.358 0 40 JKAB CC(C)COc1ccc(C(=O)N/C(=C/c2ccc(OC(C)C)cc2)C(=O)NCc2ccccc2)cc1 9266249 XNWIVAMMBXFHAS-MTDXEUNCSA-N 486.612 5.596 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2cccc(C)c2)cc1 9309206 UVIFZTGFGPMBDH-UHFFFAOYSA-N 480.431 6.696 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(OCC(C)C)cc3)n2)cc1Br 9331775 FWKKKMFKNWYQSN-UHFFFAOYSA-N 461.381 5.868 0 40 JKAB CCc1cccc(CC)c1-n1c(CNC(=O)c2ccc(OC)cc2)nnc1S[C@H](C)CC 9390730 MCGWRJCOUANCQW-QGZVFWFLSA-N 452.624 5.221 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)c1cccc3ccccc13)CC2 9391257 UXQYEGMPPXWDSI-SANMLTNESA-N 471.528 5.815 0 40 JKAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3o2)cc1 9445424 RIRYNOIZHBOJHC-GOSISDBHSA-N 475.570 5.310 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nnc1-c1ccccc1 9516322 PUGOUOJEVWJDOQ-SFHVURJKSA-N 479.656 5.558 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1)C(=O)NC1CCCC1 9630714 BYHSZHYNAFSEFU-KRWDZBQOSA-N 452.624 5.423 0 40 JKAB Cc1ccc(-c2csc(N(C(=O)CSc3nnc(C)n3C3CC3)c3cccc(C)c3)n2)cc1 9747681 ACXOJJPBVHUVOV-UHFFFAOYSA-N 475.643 6.119 0 40 JKAB Fc1ccc(-c2noc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)n2)cc1 9793263 OCWZMZWAABKOKO-UHFFFAOYSA-N 457.918 5.327 0 40 JKAB CCOC(=O)c1cc(NCc2ccccc2OCc2ccc(F)cc2)ccc1N1CCOCC1 9907730 MKRBXMGFJLYPAG-UHFFFAOYSA-N 464.537 5.030 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=Nc3nc(-c4ccccc4)cn32)cc1 9942606 VPCSCWLFBYYJEF-DEOSSOPVSA-N 458.359 6.435 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(Cl)c(Cl)c4)cc3C[C@@H]2C)cc1 10326777 LWZLFNMERZBCRQ-HNNXBMFYSA-N 475.397 5.694 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 10368286 YUUDCOFTRQLNSS-UHFFFAOYSA-N 490.556 5.837 0 40 JKAB Cc1cccc(C)c1OCCn1c([C@@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21 12062044 ZWKYLISGPGGIOH-HSZRJFAPSA-N 453.586 5.869 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)cc1 12062583 FXDIGEJTGZISFB-RBBKRZOGSA-N 474.557 6.039 0 40 JKAB Cc1ccccc1CCN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccccn1 12477375 HYRBJPJSFJPJTE-HHHXNRCGSA-N 475.658 5.256 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(C[C@@H]1CCCO1)C(=O)Cc1cccs1 12477525 VKHSOBLWUZWYGX-URXFXBBRSA-N 475.054 5.142 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1ccccc1F 12488922 VVGDDQNYMVJXST-XMMPIXPASA-N 495.620 5.005 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc([C@H](C)Oc4ccc(F)cc4)o3)ccc21 12521755 ZNLUYZCZKSAIEB-INIZCTEOSA-N 490.560 6.207 0 40 JKAB C[C@@H](Sc1nn(-c2ccccc2)c(=S)s1)C(=O)Nc1ccc(Br)cc1 12569374 ZLGNMPBIZLIPOJ-LLVKDONJSA-N 452.424 5.545 0 40 JKAB O=C(/C=C/c1cccc(F)c1)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 12573620 MPXWEJGWTBIRHE-DHZHZOJOSA-N 465.333 5.585 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)cc1 12624128 MREMIHDDNCVRQZ-UHFFFAOYSA-N 496.372 5.455 0 40 JKAB CC[C@H](C)N(C(=O)CSc1nnc2n(-c3cc(C)ccc3C)c(=O)c3ccccc3n12)[C@H](C)CC 12732833 CAWSIVRSBWYDFK-BGYRXZFFSA-N 491.661 5.168 0 40 JKAB COc1ccc(-c2nnc(SCc3cc(=O)oc4c(C)c(C)ccc34)n2C[C@H]2CCCO2)cc1 12778646 FHOKYFMWTWOKBB-OAQYLSRUSA-N 477.586 5.148 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nnc([C@@H](C)Oc4ccc(F)cc4)o3)n2)cc1 12849723 TZRLMIMMAPORHC-CYBMUJFWSA-N 486.550 5.212 0 40 JKAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1ccc(Cn2ccccc2=O)o1 12857521 RIWRDVBYUBPDGZ-UHFFFAOYSA-N 498.970 5.268 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)N(c4cccc(OC)c4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12874926 IPCVEOXPGHHGHD-IADCTJSHSA-N 465.553 5.568 0 40 JKAB biogenic COc1ccc(-c2nnc(SCC(=O)Nc3cccc(SC)c3)n2[C@H]2CCCC[C@H]2C)cc1 12972780 SUFZGCJPUDOODU-VGSWGCGISA-N 482.675 6.158 0 40 JKAB COc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)c3ccccc3n2)cc1OC 13003602 GDFYINQMFOMPOU-UHFFFAOYSA-N 489.959 5.283 0 40 JKAB CC[C@H](c1nnc(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)n1Cc1ccccc1)N(C)C 13015396 AWWSWVYVGAVFBK-TZIWHRDSSA-N 495.718 5.349 0 40 JKAB COC(=O)c1ccc(CSc2nc3sc(-c4ccccc4)cc3c(=O)n2-c2ccccc2)cc1 13095457 CQSHJLKTQVWZQY-UHFFFAOYSA-N 484.602 6.193 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)[C@@H]2c2cccs2)cc1 13108070 AGHOSSOHKCGLLL-KBMIEXCESA-N 497.016 5.685 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(CSc2nnc(Nc3cccc(F)c3)s2)cs1 13117426 NLCDSARBWMQTMC-UHFFFAOYSA-N 487.607 5.863 0 40 JKAB COC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 13388595 DVNXUGVAUQFGSO-UHFFFAOYSA-N 470.978 5.629 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2c(C)cccc2C)cc1 13498331 QPXQZEJQFYYFDL-HHHXNRCGSA-N 460.643 6.049 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(C3CCCC3)[C@@H](C)C(=O)NC3CCCCC3)cc12 13502647 QJMHNBFCYNQXEU-IBGZPJMESA-N 478.662 5.618 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cn1Cc1cccc(F)c1)Nc1ccc(Cl)cc1 13568329 BIXDVYTVAMLBIH-UHFFFAOYSA-N 451.954 6.122 0 40 JKAB CCCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1C 13582862 KTAUYNNRSHPMAX-SANMLTNESA-N 488.588 5.218 0 40 JKAB CCOC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1C 13670127 KADHWAHXCLJTOV-UHFFFAOYSA-N 480.586 5.150 0 40 JKAB CC[C@@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712858 AXXTUMTVEIHALH-INIZCTEOSA-N 470.205 5.484 0 40 JKAB COc1ccc(-c2c/c(=N\c3nc(-c4ccccc4)c(C)s3)c3cc(OC(C)C)ccc3o2)cc1 13768639 FYLWCZKSBVPDCW-QCWLDUFUSA-N 482.605 7.560 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@@H](c1ccccc1)N2 13768694 ACLCSUNMLUYDIX-YPAIRTFNSA-N 473.939 5.869 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@@H]3c2ccc(F)cc2)cc1 13811128 GNAKXBTVWURKSS-LOSJGSFVSA-N 486.572 6.016 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c1 14273117 UNZHAIYJEBYXHG-UHFFFAOYSA-N 451.737 6.898 0 40 JKAB COc1c(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)cc2ccccc2c1Br 14277434 QTYSHLLLSVYXNL-UHFFFAOYSA-N 488.341 6.375 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12 16611473 TWUMTBKBPBAAGO-PSQNISHLSA-N 475.588 6.019 0 40 JKAB C[C@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)CC1 16617590 JJIZZIQWRIDMOC-MRXNPFEDSA-N 499.061 5.602 0 40 JKAB COc1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CC(=O)Nc2cccc(C)c2)c1=S 16769609 YTQAXPRUSVMBAX-UHFFFAOYSA-N 499.423 6.333 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3OC)CC2=O)c1 16902482 CVLFHHZXFQLLEH-HXUWFJFHSA-N 471.557 5.043 0 40 JKAB C[C@H]1C[C@@H](C)CN(C(=S)SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)C1 18266586 IEPRGMGODAQGHP-HDICACEKSA-N 465.644 5.943 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1 19831914 HHBYRLADBCSSKM-UHFFFAOYSA-N 468.984 6.943 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 19856185 MTEKCVBZCSEJPH-UHFFFAOYSA-N 485.049 6.133 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20110544 CSGFTJDKLIBBKO-IBGZPJMESA-N 487.021 5.120 0 40 JKAB CCOc1c(Br)cc(Cl)cc1NC(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 21902626 JBPSDAUIVNDFMH-AWEZNQCLSA-N 483.765 5.131 0 40 JKAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccc2cccnc12)c1ccccc1Cl 22193317 CQLRLIUEYQTVNK-UHFFFAOYSA-N 466.946 5.070 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2cccc(C(F)(F)F)c2)cc1 22276824 SFUOOXLNGGJLCM-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB CCc1nc2sc([C@@H](c3ccc(Cl)cc3Cl)N3CCN(c4ccccc4)CC3)c(O)n2n1 22854582 CYWKFRJJEZTKSB-HXUWFJFHSA-N 488.444 5.277 0 40 JKAB Cc1cc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(Cl)cc2)ccc1Br 23125776 QWWPAJUVRUBTHZ-UHFFFAOYSA-N 499.839 5.550 0 40 JKAB CC(C)C(=O)Nc1ccc(Nc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1 23989444 GCIPDXVQNYHWBQ-UHFFFAOYSA-N 487.629 5.529 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)cc1Cl 26124352 YJCPNORPGLCGKS-UHFFFAOYSA-N 461.736 5.950 0 40 JKAB Cc1c(C(=O)NC[C@@H](c2ccc(C(C)(C)C)cc2)N(C)C)oc2cc(Br)ccc12 28290339 YUYDHLUZISRMDR-FQEVSTJZSA-N 457.412 5.834 0 40 JKAB O=S1(=O)C[C@H]2N=C(SCc3cccc(Cl)c3)N(c3cc(C(F)(F)F)ccc3Cl)[C@H]2C1 32640948 MYJVLPBDGQMJOC-WBVHZDCISA-N 495.375 5.287 0 40 JKAB COc1ccccc1NC(=O)CNc1ccc(NC(=O)c2ccc(F)cc2)cc1C(F)(F)F 32932757 WCRFIGIUCVWIDY-UHFFFAOYSA-N 461.415 5.156 0 40 JKAB CCCc1c(C(=O)Nc2ccc(OC)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026815 SZYLUWGQJYMALB-UHFFFAOYSA-N 453.502 5.289 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc3ccccc3c2)cc1OCc1ccccc1 33367434 XURSZTWXPQKWKX-UHFFFAOYSA-N 476.370 6.832 0 40 JKAB Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=S)c1 35039774 SOWFRETUOFQKGZ-JAIQZWGSSA-N 460.407 7.276 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1 35240680 HWMMXDIIENLBRO-QGZVFWFLSA-N 467.034 7.057 0 40 JKAB CCOc1cc(/C=C2/S/C(=N/c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccccc1Cl 35645756 NDGTWAHDRVJNJG-OEAKJJBVSA-N 499.419 6.863 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 36067507 NNUFAAZDEJQTJN-RBUKOAKNSA-N 483.033 5.231 0 40 JKAB CC1CCN(Cc2ccc(NC(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)cc2)CC1 36398354 LDOSFNOBFGOIDF-UHFFFAOYSA-N 451.574 5.419 0 40 JKAB O=C(NCc1ccc(F)cc1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 38753079 YAGVVBKTNUJDAX-UHFFFAOYSA-N 474.557 5.151 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 44949887 SQZPNFVRUNDIMU-DEOSSOPVSA-N 487.021 5.667 0 40 JKAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCC(C(=O)N[C@@H](C)c5ccccc5)CC4)nc23)c1 49421387 WJSBBDRCMMPKMF-SFHVURJKSA-N 472.614 5.054 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=O)C(C)(C)Oc4ccc(Br)cc4)c3)nc2c1 57313492 ZKRGRDMDLUBXLK-UHFFFAOYSA-N 479.374 6.670 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1 57316434 RHOWHKHBWHXJCO-UHFFFAOYSA-N 471.420 5.811 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1 59294029 JMKLJHYZOFEZBP-FYWRMAATSA-N 479.565 5.515 0 40 JKAB COc1ccc(-n2nc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c3ccccc3c2=O)cc1 64949681 KLZABROPHNUQHB-UHFFFAOYSA-N 464.403 5.130 0 40 JKAB CCOC(=O)C1CCN(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)CC1 96399902 DXRSYJAHPQMYFI-VQZWEQMUSA-N 485.628 5.085 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)O)cs1 96766300 CZZZTWQGEBYQEF-VKAVYKQESA-N 455.539 5.951 0 40 JKAB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 100307876 MNFWZFBOPHBPIM-XGFDYLOESA-N 461.561 5.792 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 101024239 SBOZLEYYPGPDDA-JQYHKRKISA-N 491.587 5.744 0 40 JKAB Cc1cc2c(cc1C)N[C@H](/C(Br)=C/c1ccccc1)C1=C(O)CC(C)(C)CC1=N2 101051182 KCFNYCSZXFYIEV-IDJAJCJQSA-N 451.408 7.238 0 40 JKAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 101104935 JWKITCPXNBBFCQ-NQPYUKKHSA-N 461.517 5.035 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c3cc(Br)ccc3n2)c(C)c1 101987130 YYAVAIXCRFRQOA-YXTQBTIXSA-N 477.446 6.836 0 40 JKAB Cc1ccc(-c2cc(C(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c3cc(Br)ccc3n2)c(C)c1 102651639 YYAVAIXCRFRQOA-ZVVDCOBXSA-N 477.446 6.836 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)n2CC)c1 107858105 OSICMFFYHBALLU-UHFFFAOYSA-N 496.633 5.298 0 40 JKAB CCCC[C@@H](CC)COc1cc(Br)c(OC[C@H](CC)CCCC)cc1Br 117897917 PKTYUNYXVKNWKX-QZTJIDSGSA-N 492.336 8.402 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@H]3CC(=O)[C@@]2(O)C1 118913847 QEDZDAWIPDLZAN-JSGYWYTHSA-N 460.699 6.333 0 40 JKAB biogenic,in-vitro CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](C5SCCS5)[C@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C 118915717 DFABLELMPQAIGW-LHNNBALBSA-N 478.720 5.845 0 40 JKAB in-vitro CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OC(C)C 214970123 VDPNOMCUDCQXLW-UDWIEESQSA-N 476.392 5.872 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 222412716 CLVGTXNFLGSIDI-FQEVSTJZSA-N 451.394 5.013 0 40 JKAB C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222920230 CBEBZDHCMWYUEA-LJQANCHMSA-N 452.957 5.145 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 222968416 WAVFIAMBPXRMFN-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 223010508 CEAQJBAAJUOJHZ-MHZLTWQESA-N 493.047 5.303 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccc2c(c1)CCCC2 223055701 BTSQPFLMXKYEJA-SANMLTNESA-N 490.669 6.173 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 223132068 YMQMQTHZXKFPBJ-SANMLTNESA-N 460.643 5.172 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223134953 PRYLUWLGMZVAAF-JOCHJYFZSA-N 485.628 5.222 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 223375771 PKPRGDQGEFXXMY-RBJSKKJNSA-N 488.697 6.032 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccc(OC)cc3)o2)c1 223446658 WNKVVEYRJZKINZ-CLJLJLNGSA-N 499.592 5.310 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 223456161 XOYCCNUKVABSQT-VWLOTQADSA-N 499.051 5.738 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223470109 XEJVFGSJSLPKHM-DHIUTWEWSA-N 479.531 5.459 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 223472701 SUWRHURWYMHIIK-QGZVFWFLSA-N 481.033 5.055 0 40 JKAB CC[C@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1cccc(Cl)c1)S(C)(=O)=O 223604570 SKXHDQBAWZFOMJ-NHCUHLMSSA-N 479.042 5.083 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 223682102 SZURTVAZXKVTPX-RUZDIDTESA-N 499.438 5.457 0 40 JKAB Cc1ccccc1CN(C(=O)CC(c1ccccc1)c1ccccc1)[C@H](C)C(=O)NC1CCCC1 223783106 QMGJKSBWXOUOSY-XMMPIXPASA-N 468.641 5.993 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cn2)cc1 223788455 SYEOAOTWZRBLRN-RPBOFIJWSA-N 455.587 5.152 0 40 JKAB Cc1c(Br)cnc(NC(=S)NCc2ccc(-c3ccccc3)o2)c1Br 223909536 BOXOTHWBERPIFU-UHFFFAOYSA-N 481.213 5.662 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223920703 OUCMJCORQNYSKN-GOSISDBHSA-N 489.454 5.069 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 223942241 SMODGJFVSDUCQB-JOCHJYFZSA-N 465.421 5.404 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(C)c1 224016426 VZTIXKXGXHEVHI-QDPGVEIFSA-N 472.629 5.101 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 224024771 SQOAHCRPUNJSFR-HHHXNRCGSA-N 474.670 5.644 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 224111923 DQYOWWHKFBCZOV-HHHXNRCGSA-N 474.670 5.395 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 224158925 XEZGGDJWPDYETE-SANMLTNESA-N 474.670 5.475 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 224188470 YJRBHNMYTPAELS-SANMLTNESA-N 477.048 5.827 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccccc1 224246408 SWIQGJOVLDPXRX-AREMUKBSSA-N 495.088 5.989 0 40 JKAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1CSc1ccc(Cl)cc1 224345624 QDURIFKTFCIDHA-UHFFFAOYSA-N 466.817 6.878 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 224347768 BRAUQCITCXSXST-RPBOFIJWSA-N 460.002 6.735 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)OC)c2)cc1 224354221 WOBYIXPWAJZMGR-FTJBHMTQSA-N 482.609 5.398 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 224441355 GKEIZXADXDYDMY-XZOQPEGZSA-N 493.405 5.951 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 224442651 BGCMBORGSPMWCA-DEOSSOPVSA-N 475.460 6.019 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 224521291 WSEPQQPUUXHLDJ-XMMPIXPASA-N 475.460 6.019 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1COc1ccc(Cl)c(C)c1 224544107 COZWGLUPFWELNY-UHFFFAOYSA-N 463.883 6.897 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224603686 ZQXYGWKPUDVVRP-JOCHJYFZSA-N 477.432 5.281 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1COc1ccc2ccccc2c1 224647992 CVWIBHIXYDYYKP-LJQANCHMSA-N 459.973 6.962 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)cc1OCC 224696419 WFYYCOJNGJPHKO-FQEVSTJZSA-N 484.612 5.032 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)ccc1F 224891691 QGPGZOXILAUTQZ-VXKWHMMOSA-N 463.607 5.570 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)NCc3ccc(Cl)cc3Cl)o2)cc1 224916191 XGUZGXVMBRKBIY-UHFFFAOYSA-N 467.352 6.644 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NCC(C)C)cc1OCC 224935476 XRXAOFPIMOPKQX-VWLOTQADSA-N 498.664 5.005 0 40 JKAB O=C(NCCC1=CCCCC1)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224949118 MHYIYMZOMZBISS-UHFFFAOYSA-N 451.364 6.391 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224994760 SHMHXCUDYDJWDM-OAQYLSRUSA-N 471.041 5.408 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225088893 TWDVCFFXBKYRGJ-ROUUACIJSA-N 481.489 5.867 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](CC)C(=O)NC2CCCCC2)cc1 225183442 UCNLNIQFBJIZMV-SANMLTNESA-N 469.069 6.091 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SC(C)C)s3)ccc2Cl)cc1 225186351 MUSHTKPRAVVYGK-UHFFFAOYSA-N 483.040 5.054 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 225587897 LDGVLSCZBHIIAK-VGSWGCGISA-N 481.489 5.949 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225631420 SDFGOWZTQPIEEF-ZDUSSCGKSA-N 476.231 5.785 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)c1 225652233 HMQBVYQIMQWXOX-KAYWLYCHSA-N 499.615 5.321 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 225873513 ASLADKVSIIADDO-MRXNPFEDSA-N 493.412 5.075 0 40 JKAB COc1cccc(Cn2c(SCc3cccc(C)c3)nc3c(-c4ccccc4)c[nH]c3c2=O)c1 252548534 QAKVTJOEZLBWNQ-UHFFFAOYSA-N 467.594 6.049 0 40 JKAB Cc1cc(C)nc(Nc2cccc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccnc5[nH]ccc35)C4)c2)n1 257282267 OTBLZXTTXOZAFM-ZEQRLZLVSA-N 466.589 5.339 0 40 JKAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCCN(Cc4ccc(-c5ccc(C(=O)O)c(O)c5)o4)[C@@H]3C[C@H]21 257304374 SLIRLYMJEWVKSW-VLHNATBGSA-N 489.568 5.632 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1C 260924557 IMIJWKLGQKVRHY-HSZRJFAPSA-N 464.631 5.301 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1OC 408554841 FWYOGPNJCSZGCE-UHFFFAOYSA-N 461.345 5.640 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(Cl)cc2Cl)C(=O)O)o1 408631068 BUNYBNDFEZDOMC-UUASQNMZSA-N 457.722 5.923 0 40 JKAB CCc1nnc(S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)O)o1 408631785 LKVGKBLQUJBJRP-BOPFTXTBSA-N 461.337 5.191 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccccc4)cc3)C(=O)[C@@H]2C1 408681929 JTBOQFUNTJEIPI-LADGPHEKSA-N 452.510 5.577 0 40 JKAB Cc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2cc(Cl)ccc2C)n1 408699303 STCDIJGDZZSMRI-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408703715 XQDXYDJZIUIKTL-CQSZACIVSA-N 465.358 5.200 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2c(Cl)cccc2Cl)cc1 408771765 ISTPIEGLLSIKJO-UHFFFAOYSA-N 477.413 5.174 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(=O)O 408803587 QUTZUSGBBRJVBD-QRAQQQEWSA-N 481.594 5.213 0 40 JKAB O=c1/c(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)sc2nc3ccccc3n12 408901763 BWNJRTPKEVMIOJ-NDENLUEZSA-N 497.801 5.452 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC(C)C 409108564 VGJGNYLDBONERL-UHFFFAOYSA-N 493.858 6.056 0 40 JKAB CC1(C)OC(=O)C([C@@H](c2ccc(OCc3cccc(F)c3)cc2)c2c[nH]c3ccccc23)C(=O)O1 409109531 GUCWZVFMQXTEPJ-DEOSSOPVSA-N 473.500 5.470 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1CCCc1ccccc1 409122765 BIAZBJAAHPELCJ-LFVJCYFKSA-N 498.431 7.242 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccc(C(C)C)cc2)cc1 409149148 YCCSFJGCNXETJK-UHFFFAOYSA-N 498.648 6.619 0 40 JKAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 409174865 WJVYIHYURBMZCT-QHCPKHFHSA-N 472.324 5.741 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4F)c3)C2=O)cc1 409182547 MKVFUDONMRIIHI-BUVRLJJBSA-N 490.556 5.642 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C2=O)c1 409227581 QGIRMJZVMAEWSH-YDZHTSKRSA-N 467.352 5.974 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCC(C)C 409354628 AKDGTQLKKJIZOH-QRVIBDJDSA-N 482.602 5.412 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1 409381066 RIZVZDIEKFTGJR-UHFFFAOYSA-N 450.951 5.333 0 40 JKAB O=C1NC[C@]2(CCCCCCOc3ccccc31)CCCN(C(=O)COc1ccc(Cl)cc1)C2 643562720 MSTZWVMDCSJTCS-MHZLTWQESA-N 485.024 5.101 0 40 JKAB CCc1ccc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)cc3)n2)c1 2037873243 DQVMPJWGJDALBK-UHFFFAOYSA-N 450.897 6.025 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(Cl)c(Cl)c2)n2nc(-c3ccc(F)cc3)nc2N1 645583 ALELYWONWWPNPZ-NRFANRHFSA-N 495.345 5.714 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccncc2)cc1 664324 NXBIBWKCBYTBSX-UHFFFAOYSA-N 459.575 5.076 0 40 JKAB Cc1cc(NC(=O)c2cccc3c(Br)cccc23)ccc1NC(=O)c1ccccc1 834908 WHBDQOQAAUKAAK-UHFFFAOYSA-N 459.343 6.415 0 40 JKAB CC[C@@H](COC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)CS[C@@H]1c1ccc(C)cc1 850765 VAQWPTNJWPSUCW-OXJNMPFZSA-N 453.391 5.903 0 40 JKAB Cn1cc([C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c2ccccc21 1065167 GTIMHWQAGLUSOG-MRXNPFEDSA-N 452.190 5.222 0 40 JKAB COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(Sc3nc4ccccc4o3)n2)cc1 1092809 ZQYCIFRLCWQZGV-UHFFFAOYSA-N 472.530 5.668 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1331895 XNCIBTZGYZEEPR-AREMUKBSSA-N 499.596 5.111 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)c(C)c1 1333745 NYGMHIPOSCEPQP-DEOSSOPVSA-N 452.645 5.802 0 40 JKAB CCC(=O)Nc1cccc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCCC4)c1 1378867 ILNATOKWSCNTGY-UHFFFAOYSA-N 468.648 5.773 0 40 JKAB Cc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cc(Cl)cc(Cl)c2)c(C)c1 1508393 MWAVOICWZHWPFY-UHFFFAOYSA-N 467.352 5.553 0 40 JKAB c1ccc(-c2oc3cc4c(-c5ccccc5)c(-c5ccccc5)oc4cc3c2-c2ccccc2)cc1 1575620 FNBXAJDRNLHHPJ-UHFFFAOYSA-N 462.548 9.847 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O 2062943 XJLCXBJPJKIGQO-HTZUNMPGSA-N 474.384 6.412 0 40 JKAB CCOc1ccc(NC[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3cc(C)cc(C)c32)cc1 2083431 DWBXNJQJRUHQAG-MUUNZHRXSA-N 490.647 7.464 0 40 JKAB Nc1ncc(Oc2ccccc2Br)c(-c2ccc(OCc3ccccc3)cc2O)n1 2201577 NZLIGIGXHJSYLL-UHFFFAOYSA-N 464.319 5.565 0 40 JKAB biogenic CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)cc1 2234832 XPKSPNBLYXFYCA-HNNXBMFYSA-N 463.534 5.938 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c(Br)c1 2263539 BOIJJEQYGOZHBU-UHFFFAOYSA-N 452.308 5.287 0 40 JKAB Brc1ccc(-c2nc(Oc3ccc(-c4ccccc4)cc3)c3ccccc3n2)cc1 2268652 ZDAAULSFWRMPEF-UHFFFAOYSA-N 453.339 7.519 0 40 JKAB O=c1c2c3c(sc2n2c(SCc4ccccc4)nnc2n1-c1ccccc1)CCCCC3 2274365 VHVVRNKPYDEACQ-UHFFFAOYSA-N 458.612 5.656 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OC)c(Cn3nnc4ccccc43)c2)cc1 2280859 DPVFHMWNLCQOKP-NDEPHWFRSA-N 491.551 5.268 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)CSc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2c1 2297680 IFWGOHHNCIDKTK-UHFFFAOYSA-N 468.663 5.928 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@H]2c2ccccc2)cc1OC 2364682 OAAVHRLSBOOHPF-RUZDIDTESA-N 469.537 5.215 0 40 JKAB O=C(CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CCCC3)Nc1cccc(Cl)c1 2394159 SKQXIFPIGOWNFT-UHFFFAOYSA-N 476.989 5.044 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)c1 2417401 GGHPKPBMKYYQLR-LJQANCHMSA-N 497.370 5.551 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(Cl)c2)cc1OC 2419628 JUGCJWPTBXNLDX-RPBOFIJWSA-N 472.932 5.161 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(Br)c2)N1c1nccs1 2424046 TWJJTJGGADKYHY-MRXNPFEDSA-N 473.735 5.415 0 40 JKAB O=C(Nc1nc(COc2ccc(Cl)cc2)cs1)c1cc(-c2ccco2)nc2ccccc12 2638081 NSYBQGUKIIFQJC-UHFFFAOYSA-N 461.930 6.436 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)c2)cc1 2653086 NLKJRWHGNPOLRY-UHFFFAOYSA-N 497.573 5.035 0 40 JKAB O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccccc1Cl 2692276 CQWZHPLDDKKQQI-UHFFFAOYSA-N 477.948 6.363 0 40 JKAB Cc1ccc(CNc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1 2714201 QERMDYLQNWKAQE-UHFFFAOYSA-N 458.487 7.027 0 40 JKAB CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)s3)o2)cc1 2723570 UPNFUHLICAIHHU-UHFFFAOYSA-N 497.042 5.295 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc2c(c1)OCO2 2761517 QWIWSDPBSVYWNM-UHFFFAOYSA-N 474.332 5.335 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c2nc(-c3ccccc3)nn12 2969416 CDANFFIONFJMQY-UHFFFAOYSA-N 475.961 5.337 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3012200 QZPJHFYCEAXUKR-KBXCAEBGSA-N 499.276 5.831 0 40 JKAB COc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cc1Cl 3012233 AJACMLGNAWEDON-AUUYWEPGSA-N 494.857 5.186 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1CSCc1cccc(C(F)(F)F)c1 3051238 IVOBSGGVPLVPCZ-UHFFFAOYSA-N 460.904 7.769 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ncc(Cl)cc3Cl)n(-c3ccccc3)c(=O)c2c1C 3256369 OMHKBSVWCYKAIC-UHFFFAOYSA-N 491.425 5.497 0 40 JKAB CCc1nc2ccccc2c(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1C 3261246 YSONMXWXXWKJKC-RUZDIDTESA-N 493.390 6.949 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N1CCCc2ccccc21 3352548 FKIXUJDZVJCTFR-UHFFFAOYSA-N 491.396 5.396 0 40 JKAB Cc1ccc(Sc2ccc(NC(=O)CN(C)CCOc3ccc(Cl)cc3)cc2)cc1C 3491507 NTNFMQRXPVWBFE-UHFFFAOYSA-N 455.023 6.057 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3N2)cc1 3584048 UAULIHHGCKMLQU-FUHWJXTLSA-N 484.400 5.823 0 40 JKAB Cc1ccc(I)cc1S(=O)(=O)Oc1c(Cl)cc(Cl)c2cccnc12 3670116 IRHCOWFSFQRBCV-UHFFFAOYSA-N 494.137 5.222 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6146536 GWCAUYZJRUTSGV-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB CCCCC12C(=O)N(c3ccccc3)C(c3ccccc3)(c3ccccc31)N(c1ccccc1)C2=O 8384890 ZJMLBMZECCAJON-UHFFFAOYSA-N 472.588 6.409 0 40 JKAB CC(=O)c1ccc(N2C(=O)C(c3ccccc3)=C(c3ccccc3)O[C@H]2c2ccc(Cl)cc2)cc1 8452110 LBNXHPOIOPEDQL-PMERELPUSA-N 479.963 7.173 0 40 JKAB Cc1cccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(N4CCCCC4)c(F)cc3c2=O)c1 8596257 SDLFCVCNCAVDDY-UHFFFAOYSA-N 490.600 5.320 0 40 JKAB COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3nc2O)C(=O)NC2CCCCC2)cc1 8677375 ZRRIGFFXDUJONE-UHFFFAOYSA-N 479.577 5.011 0 40 JKAB COc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1NS(=O)(=O)c1ccc(F)cc1 8686914 DVLMVJILWFSRPS-UHFFFAOYSA-N 476.529 5.554 0 40 JKAB aggregator CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(OC)cc2)cc1 8715776 YOIGMEQPAQBRNQ-AREMUKBSSA-N 467.525 5.320 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)cc1 8752315 GRLZTXQGFZBODF-OAQYLSRUSA-N 455.558 5.343 0 40 JKAB Cc1cc(OCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)ccc1Cl 8759656 LVMINOHFBVWFOI-IBGZPJMESA-N 477.967 6.127 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccccc3O)[nH]n2)cc1 8845843 COZAYRMJDURYAO-UHFFFAOYSA-N 452.470 5.342 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)c2C(N)=O)C1 8896633 RDYBJSOIPNBJRI-IBGZPJMESA-N 491.682 5.792 0 40 JKAB Cc1cc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1-c1cc2ccccc2oc1=O 8901217 PHPNKZCKNBZOBM-UHFFFAOYSA-N 499.522 6.794 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cc(C)ccc4C)=NN32)c(C(=O)O)c1OC 8922856 RXRYPKODTJHOKM-HFZDXXHNSA-N 458.514 5.261 0 40 JKAB biogenic Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@H](C)C(=O)NCc2ccccc2)cc1 9095142 NVPDDGFWKUHQDQ-UVDDSOTQSA-N 499.614 6.393 0 40 JKAB CSc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 9209611 FWSSNOVLBOPZSD-HXUWFJFHSA-N 498.029 5.968 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9236970 NANSCSWMUAVIFL-UXHICEINSA-N 499.493 5.501 0 40 JKAB Cc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9303689 ROZGAIUCOJPQBJ-GBXCKJPGSA-N 463.331 5.729 0 40 JKAB O=C(Nc1nc2ccc(F)cc2s1)c1cccc(C(=O)Nc2nc3ccc(F)cc3s2)n1 9367601 HQRMGSXRBVNCKX-UHFFFAOYSA-N 467.482 5.084 0 40 JKAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(-c4ccccc4)cc3)=NN12 9374569 NBZGDSHOBIGUBM-VWLOTQADSA-N 488.429 6.082 0 40 JKAB CSCC[C@@H](C(=O)Oc1c(Cl)cc(Cl)c2ccc(C)nc12)N1C(=O)c2ccccc2C1=O 9403339 RVTSUNANIIIMLA-SFHVURJKSA-N 489.380 5.173 0 40 JKAB COc1cc(C(=O)Nc2sc3ccccc3c(=O)c2-c2cccc(Cl)c2)cc(OC)c1OC 9430278 WSEMXVBBIRWSEJ-UHFFFAOYSA-N 481.957 5.860 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(N3CCCC3=O)cc2)c1 9548667 VTTDRVQTHZTKPF-UHFFFAOYSA-N 497.624 5.024 0 40 JKAB Cc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)o1 9667349 XSFULDQIBUOUQD-HHHXNRCGSA-N 487.386 7.789 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nc4c(s3)COc3ccccc3-4)c2)cc1 9714828 ZRUXWKCSUYARSM-UHFFFAOYSA-N 477.567 5.064 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Cl 9892757 MLACMWXBXAKGLV-KRWDZBQOSA-N 473.968 5.760 0 40 JKAB C[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 10111810 CDWALXMJGPFJMT-LJQANCHMSA-N 485.049 5.710 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)ccc3o2)cc(OC)c1OC 10120272 QKXLJQJRMDLVBV-UHFFFAOYSA-N 496.947 5.970 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2nnc(Nc3ccccc3F)s2)cs1 10316433 UIUJDMYVZPBJPS-UHFFFAOYSA-N 471.608 5.659 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 10449718 BNWZGZYDVOLCTA-MRXNPFEDSA-N 475.397 5.167 0 40 JKAB COc1ccc(-c2coc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3c2=O)cc1OC 11865225 RXPCJPMYRNHZKC-UHFFFAOYSA-N 457.309 6.363 0 40 JKAB biogenic Cc1nn(-c2ccccc2)c2c1C1(CCCCC1)N1C(=N2)N(Cc2ccccc2)c2ccccc21 12557674 ROPBMJOWROQWBL-UHFFFAOYSA-N 459.597 6.868 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(Oc3ncnc4scc(-c5ccc(Cl)cc5)c34)c2n1 12625573 LJNWVJWDNKMUFM-UHFFFAOYSA-N 472.784 7.967 0 40 JKAB F[C@H](C(F)(F)F)C(F)(F)Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 12643500 MEPMMHZQMRYQCX-JOCHJYFZSA-N 462.393 7.283 0 40 JKAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 12655613 RGVFUYNQSOINKU-OXQOHEQNSA-N 491.499 6.000 0 40 JKAB Cc1ccc(F)cc1NC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3Cl)c2s1 12682479 YGHKNPLWAZMFDO-UHFFFAOYSA-N 457.914 5.292 0 40 JKAB CCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(Br)cc32)cc1OCC 12707600 UVEWGXKLHRIFHQ-UHFFFAOYSA-N 470.392 5.742 0 40 JKAB O=c1cc(Cn2cnc3scc(-c4ccccc4)c3c2=O)c2ccc(Br)cc2o1 13001983 ZALARNWACNVGGQ-UHFFFAOYSA-N 465.328 5.042 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2nsc(Cl)c2Cl)C2CCCCC2)cc1 13027304 QOXGEMIEKAXSMP-NRFANRHFSA-N 494.488 6.333 0 40 JKAB Cc1nc(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)c2c(-c3cccs3)csc2n1 13038674 JUACZQDFZAQLEZ-CQSZACIVSA-N 483.709 6.738 0 40 JKAB O=C(Nc1nc(-c2ccccc2Cl)cs1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 13041145 ICRXGKLMYHIDDS-UHFFFAOYSA-N 476.023 5.281 0 40 JKAB COc1ccc([C@@H](NCC(=O)N[C@H](C)c2ccc(Br)cc2)c2ccccc2)cc1 13063073 CPORBTSCXVGILK-OSPHWJPCSA-N 453.380 5.014 0 40 JKAB CCc1sc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)cc1C 13112824 GXLJWUBGTAKABZ-YVLHZVERSA-N 469.415 5.392 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1 13498317 PNKHRPRZQQYXEI-AREMUKBSSA-N 462.615 5.441 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500720 JEOAMJYQOUORLJ-RUZDIDTESA-N 488.636 5.130 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13501093 VRKSPUYSCDTPLK-DEOSSOPVSA-N 474.609 5.059 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccc3c(c2)nc(C)n3C)c2ccc(C)cc2)cc1 13503379 IBTWVCGVZCRMFG-LJAQVGFWSA-N 494.639 5.945 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)n2nc(SC)nc2N3)cc1OC 13555384 CJZJNMSCHMVOJD-GOTSBHOMSA-N 490.610 5.639 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCCC3)CC1 13562821 DBDLTLQXAJVPBR-UHFFFAOYSA-N 475.999 5.703 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13677471 RWPUIGLHBAUWQO-FQEVSTJZSA-N 497.787 5.242 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(C(F)(F)F)c3)[C@H]2C(=O)N1c1ccccc1Cl 13806685 VMZODESNPGWALM-QHAWAJNXSA-N 472.850 5.410 0 40 JKAB COc1ccccc1[C@@H](CCN(Cc1ccc(OC(C)C)cc1)C(C)=O)c1ccc(OC(C)C)cc1 13815294 OYMWTMFRLHSLFJ-LJAQVGFWSA-N 489.656 6.840 0 40 JKAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCc2ccc(Cl)cc2)c1 13844918 WNAISUVLCJFKHZ-PMERELPUSA-N 493.006 7.285 0 40 JKAB Cc1nc(Cc2nnc(SCC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)o3)o2)cs1 14241342 XDXOMFOUALUDIX-UHFFFAOYSA-N 474.995 5.089 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)c(F)c1F 14274853 PQUIINQNDPWITL-UHFFFAOYSA-N 475.895 5.022 0 40 JKAB Cn1nc(C(=O)N(c2ccc(SC(F)F)cc2)c2nc3ccccc3s2)c2ccccc2c1=O 14358681 HFRCLOSSJAWDMY-UHFFFAOYSA-N 494.548 5.836 0 40 JKAB CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2ccc3oc(C)nc3c2)c(Cl)cc1Cl 15595013 KHACCHBWEIWDPZ-LLVKDONJSA-N 470.378 5.162 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1 15987271 KSOGNQDYAOTGEQ-MLGOLLRUSA-N 454.980 5.066 0 40 JKAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 16035449 KQDLZDFDVOAOKA-UWJYYQICSA-N 499.478 5.543 0 40 JKAB Cc1cccc(C)c1NC(=O)Cn1nc(-c2ccccc2Br)n(-c2ccccc2)c1=S 16769561 RQKHQRBYKMRUJI-UHFFFAOYSA-N 493.430 6.088 0 40 JKAB Cc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 19856525 KYUJRUVTHSAHPA-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 19856809 LUKPXIMUKFJWRQ-UHFFFAOYSA-N 450.604 5.556 0 40 JKAB O=S(=O)(Nc1ccc2c(c1)c1cc(Br)ccc1n2Cc1ccccc1)c1ccccc1 19909713 NIJQZGVQIQGQSM-UHFFFAOYSA-N 491.410 6.406 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 20013437 ZQKIETJWRGMATE-UHFFFAOYSA-N 472.557 5.028 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccc(C)cc3)ccc2C)cc1 20456438 QFNYCIIXOLLONZ-MUUNZHRXSA-N 484.621 5.932 0 40 JKAB CCOc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccccc3)n2)cc1 21168968 FUVVBUWUUMENIM-UHFFFAOYSA-N 456.531 5.070 0 40 JKAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)ccc3o2)c1 21579615 VFGGMGQPEVLZEW-UHFFFAOYSA-N 467.934 5.292 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1C 22606160 VTZLWSPKFYTKDQ-WOJBJXKFSA-N 497.060 5.896 0 40 JKAB CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2Cl)CC1 22818635 UQEIDZRUZJJKNE-JXMROGBWSA-N 498.410 5.882 0 40 JKAB Cc1cccc(NC(=O)Cn2cnc3sc(-c4nc(-c5cccc(Cl)c5)no4)c(C)c3c2=O)c1 23126557 VXIRIGXLMHHZKT-UHFFFAOYSA-N 491.960 5.084 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)no2)cc1C 27583548 XKNGOURKPGILGI-UHFFFAOYSA-N 475.570 5.031 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)c(C)c2)cc1 28047297 BMEIERUXQLQXJP-UHFFFAOYSA-N 485.613 5.549 0 40 JKAB COc1ccc(OC)c(-c2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)c1 28224966 UFZMBNDNALZVCP-UHFFFAOYSA-N 452.432 6.190 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](CC(C)C)c3ccccc3)ccc2C)c1 30855691 YGTFGPDSAVPMCS-XMMPIXPASA-N 450.604 5.621 0 40 JKAB CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1 32111963 CGXYPMZAYJZACZ-UHFFFAOYSA-N 476.385 5.975 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(SCc2c(Cl)cccc2Cl)s1 32727412 LMUPIUCDNRQQAD-UHFFFAOYSA-N 484.499 6.991 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(C)cc3)cc(OCC(=O)Nc3ccc4c(c3)OCO4)c2c1 32985857 OWQXPNHUQTWVAH-UHFFFAOYSA-N 484.508 5.133 0 40 JKAB CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S 35041541 OZKOBACOVUYXAX-CIKBWMHTSA-N 470.399 5.954 0 40 JKAB O=C1N=C(Nc2ccccc2C(=O)O)S/C1=C\c1ccc(-c2c(Cl)cccc2Cl)o1 35648169 QCTFRYNYIZQPAJ-YVLHZVERSA-N 459.310 6.034 0 40 JKAB Cc1ccc(Cn2c(SCc3ccc(C(=O)N4CCCC4)cc3)nc3ccccc3c2=O)cc1 39482669 RIBHXDOYHSXVJU-UHFFFAOYSA-N 469.610 5.282 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)C1CCN(Cc2ccccc2Cl)CC1 39758865 BMRLVODQMALCMJ-UHFFFAOYSA-N 451.035 6.483 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1)N1CCc2ccccc21 44086095 FYNROBNQPAQPFN-UHFFFAOYSA-N 480.420 6.528 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44903456 PKBUYINDNCKNQV-MRXNPFEDSA-N 489.852 5.260 0 40 JKAB S=c1n(CN(Cc2ccccc2)C[C@H]2CCCO2)nc(-c2ccncc2)n1-c1ccccc1 48340430 FGABWJRAHAIMIF-XMMPIXPASA-N 457.603 5.104 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2Cl)c(OC)c1 57313751 UHRHWBKNQPTAJH-UHFFFAOYSA-N 495.988 5.909 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@H](C(=O)O[C@H](C(=O)c3cccs3)c3cccs3)C2)cc1 65563362 PBUPUTXKPHNVJL-AVRDEDQJSA-N 453.585 5.138 0 40 JKAB Cc1ccc(NC(=O)CNC(=O)c2cc(C3CC3)nc3onc(CC(C)(C)C)c23)c(Cl)c1 72047190 IMRNQFFCQXMABJ-UHFFFAOYSA-N 454.958 5.019 0 40 JKAB COc1cccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCC/C=C/4)c1 79196150 HOKYOKFKIBBOLE-XEUOOZGTSA-N 478.541 5.324 0 40 JKAB CCCCCN1C(=O)[C@]2(c3ccccc31)c1[nH]c3ccccc3c1C[C@H](C)N2C(=O)CC(C)C 95115741 WAWWEYYNSWYUKQ-WRONEBCDSA-N 457.618 5.768 0 40 JKAB O=S(=O)(Cc1ccccc1)N1CCC[C@]2(CCCN2CC(c2ccccc2)c2ccccc2)C1 96214610 PXDOZVQEEAQSSM-GDLZYMKVSA-N 474.670 5.279 0 40 JKAB C[C@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)cc1)C(=O)c1ccccc1 100397196 POUUQZGFKYJEAO-JXHVQVBQSA-N 493.559 5.044 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3c(C)n(Cc4ccccc4F)c4ccccc34)C2=O)c1 106705923 UHJGFCIUBCHSOM-YSMPRRRNSA-N 470.569 6.682 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCC2)N1c2ccccc2Sc2ccccc21 108207547 YQBOOLCPYHIFIW-UHFFFAOYSA-N 459.518 5.906 0 40 JKAB O=C1S/C(=C/c2cccc(OCCOc3ccccc3)c2)C(=O)N1Cc1c(F)cccc1Cl 205662262 RNIQUVZPNWSHLL-HZHRSRAPSA-N 483.948 6.173 0 40 JKAB Cc1ccc([C@H](NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c2ccccc2)cc1 216245371 IFXTYHFNTNDENR-UZUQRXQVSA-N 491.440 5.362 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)(C)C 222555687 MKCKXEHHDTYKAV-GBXCKJPGSA-N 468.638 5.094 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 222861288 XHWACCQHMMMLAM-GOSISDBHSA-N 459.030 5.348 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 222969278 CYESRKSVFOFTIC-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 222971990 DZZSMZIXEUGZMK-CQSZACIVSA-N 471.812 5.358 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)CCCC2 223046057 GEPJDQKRQFNKAR-AREMUKBSSA-N 497.060 5.682 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 223207386 XCHANDVVXNLHSY-VWLOTQADSA-N 450.667 5.947 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)cc1C(C)C 223320919 JSJSLNLOVQGDCL-NRFANRHFSA-N 474.667 5.167 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223717212 AEDQBDHCUKNVTD-SANMLTNESA-N 497.466 5.929 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1 223864304 BTQUSVOGALVJAS-IBGZPJMESA-N 457.014 5.318 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(SC)cc1 223908448 FXGVGDOBNTUUJW-FQEVSTJZSA-N 492.707 5.335 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 223936567 ULRJVTSLYYUWDT-INIZCTEOSA-N 497.463 5.842 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 223938685 REVPQCMUQHHDFV-OAHLLOKOSA-N 451.369 5.151 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc2c(c1)oc1ccccc12 224079045 FUKORRSPRXYMGW-UHFFFAOYSA-N 456.523 5.948 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224264860 DRMYERFEVSCZQB-NRFANRHFSA-N 467.462 5.479 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 224328044 NUZRIPICPBVHNX-IZZNHLLZSA-N 453.615 5.624 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 224361656 OQOFGLFWPOZXPT-CLJLJLNGSA-N 473.045 6.826 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 224387994 NZEWVZRPOYBFJC-OAHLLOKOSA-N 487.880 5.928 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224513137 KOJBAILXJFLOKC-GOSISDBHSA-N 481.489 5.459 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 224605769 FQYZBQQCQKYEGS-RUZDIDTESA-N 452.664 5.386 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224645128 WNXLMMDFKNMCPH-SFHVURJKSA-N 493.500 6.093 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)c1 224707563 CXXNNSGZRVNSRM-IBGZPJMESA-N 491.495 5.241 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 224832947 IWXRJCNGXKOWDS-QHCPKHFHSA-N 479.448 5.569 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)c1 224851023 DGHJIJANZJHQTA-DQEYMECFSA-N 475.545 5.675 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1-c1cccnc1 224862843 SKWLHJONOCWEDD-BJKOFHAPSA-N 476.005 5.420 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225305340 OCSRAYXEKLAYRP-OAQYLSRUSA-N 493.431 5.031 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 225311297 YNJMJNJJMSSKMF-CABCVRRESA-N 455.813 5.521 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1C(C)C 225367721 SRTJSTKLNDZNNM-SVBPBHIXSA-N 474.674 6.579 0 40 JKAB O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCCC1 225556233 LMEUZIZYVGMDMV-UHFFFAOYSA-N 475.460 6.699 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F 225721242 KQEVGXNITLNLOF-FOIQADDNSA-N 469.384 5.233 0 40 JKAB COc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225920149 DPVFDVQBGPQLGA-OAHLLOKOSA-N 472.014 5.122 0 40 JKAB O=C(c1ccc(Cc2ccccc2F)nc1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257313771 UUBKZNNKULWGAG-JOCHJYFZSA-N 473.523 5.549 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1NC(=O)c1ccc(Cl)cc1Cl 408557151 LLTSGIATHDVKOJ-UHFFFAOYSA-N 479.385 5.672 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1NC(=O)c1ccccc1F 408557415 MPHWGYJQCYCNQN-UHFFFAOYSA-N 470.566 5.709 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(CNc2ccc(F)cc2)cc1Br 408557969 RAJBYNCQYUKETR-UHFFFAOYSA-N 459.315 5.226 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(OC(C)C)c2)S(=O)(=O)c2ccccc2)cc1Cl 408617905 HRHFOHZQWLNOAM-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408645043 SCEAHYHILYPNHD-INIZCTEOSA-N 455.341 6.086 0 40 JKAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408678854 IOMOXSLXOUJNOJ-OAQYLSRUSA-N 478.492 5.302 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(Cl)ccc3C)n2)cc1 408696205 XRNDXDGUKQWQRY-UHFFFAOYSA-N 497.780 5.920 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 408697428 HJJKNJRYXLPHIG-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1C 408700158 ZDLGWVADBYXHLV-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2s1)c1ccc(Cl)cc1 408751207 XSLSPDUKUSDVLI-IAGOWNOFSA-N 471.003 5.604 0 40 JKAB COc1ccc(N2C(=N)S/C(=C\c3cc(Cl)ccc3Oc3ccc(Cl)cc3)C2=O)cc1 408843809 SHINIRXLQQEODC-PEODKBGFSA-N 471.365 6.850 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1 408975357 ASMPSVRZMNYEAS-UHFFFAOYSA-N 479.544 5.101 0 40 JKAB Cc1ccc(COc2ccc(/C=C3/SC(=O)N(C(C)C)C3=O)cc2I)cc1 409022093 DWGMYBOHYFTQBW-YBFXNURJSA-N 493.366 5.623 0 40 JKAB CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)N(C)C1=S 409039830 WXCDOVKJFKKHNI-YVLHZVERSA-N 451.375 5.001 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1Cl 409060302 PJKNCLKWEMZVRY-NHDPSOOVSA-N 490.795 7.467 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2cccc(C)c2)cc1 409065914 VEZPUQILHNPNSP-UHFFFAOYSA-N 450.604 5.256 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1C 409098811 QMNAFXOWJFZTLO-UHFFFAOYSA-N 496.558 6.225 0 40 JKAB Clc1cccc(COc2ccc3ccccc3c2CNc2ccc(Oc3ccccc3)cc2)c1 409120136 VIAMQFYQWXJWRM-UHFFFAOYSA-N 465.980 8.477 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409127611 DNDINCYAQVLKTD-PWXYAVEVSA-N 473.414 6.998 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O)Nc1ccc(Cl)cc1 409166963 HEGWABRUCHSYET-LPYMAVHISA-N 496.947 5.733 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c(Cl)cc1OC 409237360 WDPRLBIMTNLINB-GIJQJNRQSA-N 481.357 5.076 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O 409329519 FBJYAKYHVJPNKE-RQZCQDPDSA-N 495.782 5.176 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OC(C)C 409344308 IVICBGBWIIWQDV-XKZIYDEJSA-N 468.575 5.281 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409356757 GKXCTQCNFHETMJ-ZDUSSCGKSA-N 479.831 5.497 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1CC 409363323 VYMSHPKWOIPYHO-UHFFFAOYSA-N 492.432 5.079 0 40 JKAB COc1ccccc1-c1c(C)oc2c3c(ccc2c1=O)OC(=O)C[C@H]3c1ccc(SC)cc1 524730064 UEPMIWRRWNSFDU-FQEVSTJZSA-N 458.535 5.940 0 40 JKAB biogenic COc1cccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C)CCCCCO3)c1 643580674 ZUNMRSVTGBGMTM-UHFFFAOYSA-N 458.602 5.211 0 40 JKAB CN1CCCCCCN(C(=O)c2cc(F)cc(F)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581826 BTCZLVUNKLCYNX-NOZRDPDXSA-N 470.560 5.443 0 40 JKAB CN1CCCCCCCN(C(=O)CC2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584087 LMUQLANOEOAXCZ-RSXGOPAZSA-N 454.655 5.822 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584448 MYZAJAMVXVLUHC-UHFFFAOYSA-N 491.035 5.366 0 40 JKAB COc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)c2ccccc2n1 649364 JZTQNQCQEFDZLE-OAHLLOKOSA-N 471.582 5.448 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 681702 FAYFAXDFMPVUCZ-UNMCSNQZSA-N 494.521 5.657 0 40 JKAB COc1cc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)cc(OC)c1OC 881720 FPNLLNNQDAZUNE-UHFFFAOYSA-N 491.569 5.264 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCCc4ccccc4)n12)C[C@H](C(C)C)OC3 1239757 FKLROAINHOHYNH-MRXNPFEDSA-N 456.662 5.493 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccccc1)c1ccc(C)cc1 1331616 UGADOLXJKFGMBD-LJAQVGFWSA-N 498.648 5.694 0 40 JKAB Fc1ccc([C@@H](c2nnnn2C2CCCC2)N(Cc2cccnc2)Cc2ccccc2Cl)cc1 1338454 VUIYAHVXTNPMFU-VWLOTQADSA-N 476.987 5.768 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)N1c1ccccc1 1387952 IUWKESRLWWJMKU-HSZRJFAPSA-N 455.366 5.473 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2-c2ccccc2)c1 1439688 OMUAGGSIUYCTNV-UHFFFAOYSA-N 479.993 5.272 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)cc1 2052470 PTJLHEDHOVIKOK-UHFFFAOYSA-N 451.551 6.337 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)cc1 2056991 QMAIWJSRTWHLAY-UHFFFAOYSA-N 450.922 6.588 0 40 JKAB CCSc1nnc2c(n1)O[C@H](/C(C)=C/c1ccccc1)N(C(C)=O)c1ccc(Br)cc1-2 2122527 ADRJFFVKVUOLBE-XSEIIIHRSA-N 497.418 5.588 0 40 JKAB CC(C)c1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC(C)(C)CC4=O)cc1 2184858 SJYCZMVBSUJRHS-UHFFFAOYSA-N 461.583 6.665 0 40 JKAB Cc1ccc(CC(=O)CSc2nc3nc4c(cc3c(=O)n2-c2ccccc2C)CCCC4)cc1 2216922 YBEXCSYCYPSNIX-UHFFFAOYSA-N 469.610 5.180 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccc(C)cc2)cc1 2228652 YMSOWXLBRWGCBO-SFHVURJKSA-N 458.591 5.277 0 40 JKAB Cc1ccc(NC(=O)c2c(N)n(-c3ccc(Cl)c(Cl)c3)c3nc4ccccc4nc23)cc1 2265364 ZJVMLYCCIBKLIC-UHFFFAOYSA-N 462.340 6.023 0 40 JKAB CN(C)c1ccc([C@@H]2CC(c3ccccc3)=C[C@](O)(c3ccccc3)[C@H]2C(=O)c2ccccc2)cc1 2276220 AGKGTKLNZNOLMA-PZWMIYICSA-N 473.616 6.710 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccc(Cl)cc5c(=O)c4[C@H]3c3cccc(O)c3)sc2c1 2353570 GSTHHOFPHYGMMP-JOCHJYFZSA-N 488.952 6.074 0 40 JKAB COc1cc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)cc2ccccc12 2561197 VOTQPTDYAYBSCM-VWLOTQADSA-N 470.525 5.030 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)c1C 2634237 CSIDGTBCPQKCDY-INIZCTEOSA-N 497.567 5.265 0 40 JKAB CCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C1=O 2799590 ZIVMHENTBIDDJM-JAIQZWGSSA-N 466.386 6.417 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 3176812 FAEQSHQDNFROCK-UHFFFAOYSA-N 455.366 7.045 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3n2)cc(OC)c1OC 3274757 QUGGKISTPYJXSX-UHFFFAOYSA-N 483.351 6.487 0 40 JKAB Cc1ccc(-c2nc(S[C@@H](C)C(=O)N3CCCc4ccccc43)[nH]c2-c2ccc(C)cc2)cc1 3298437 PARPTVCUBCQDHJ-NRFANRHFSA-N 467.638 6.821 0 40 JKAB CCC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)O[C@@H](C)C(=O)N3CCCc4ccccc43)c2C1 3302218 PBMJAHZEVMUUJT-RBBKRZOGSA-N 484.640 6.301 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1Cl 3345169 HQGMTNJFSBGNTC-UHFFFAOYSA-N 452.919 5.421 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3c4ccccc4C[C@H]3C)nnc2-c2ccccc2OC)cc1 3365261 ILDMYRFWXDLBNI-GOSISDBHSA-N 486.597 5.021 0 40 JKAB CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Cl)cc2)nc1C 3643174 XJTDZTPVPHDMOE-GOSISDBHSA-N 450.903 5.164 0 40 JKAB CC(C)(C)C(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1 5944266 GKASVHPPSCUVBK-UHFFFAOYSA-N 461.862 5.347 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@H](C(C)(C)C)C4)cc1 6023360 JHEDMYLDGZOCOX-SFHVURJKSA-N 477.626 6.937 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)Nc3ccccc3CC)cc2c1 6135122 WNWUFDMSTHLJPY-UHFFFAOYSA-N 455.627 6.052 0 40 JKAB CCc1ccccc1NC(=S)N(CCN(CC)CC)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6135466 VUKNSALKWZGFEA-UHFFFAOYSA-N 464.679 5.248 0 40 JKAB Cc1ccc2nc(Nc3ccc(C(=O)Nc4cccc(Cl)c4)cc3)nc(-c3ccccc3)c2c1 6281470 FZZMJTWGDRKJFW-UHFFFAOYSA-N 464.956 7.255 0 40 JKAB O=C(N[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 8386629 IKJUTWXVZZHTKP-CQSZACIVSA-N 480.528 6.550 0 40 JKAB CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(-c3csc(C)n3)c2)c(C(C)(C)CC)c1 8439633 RPFIWOVPSJJDAT-UHFFFAOYSA-N 464.675 7.511 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)n1 8612717 GTWZEEGDTWJMJO-UHFFFAOYSA-N 474.521 5.209 0 40 JKAB COc1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)c(OC)cc1Br 8710739 SLLSILQPVPEEEI-UHFFFAOYSA-N 483.391 5.401 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3Cc3ccc(Cl)cc3)CC2=O)c1 8758522 LXSPMHSDNOYJCS-SFHVURJKSA-N 461.949 5.276 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)c(C)c3)CC2=O)cc1 8845018 VBPDYSNZQAHZRT-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)c1nc(SCc2ccccc2)ncc1Cl 8868327 KRWSADDGEJPKCX-UHFFFAOYSA-N 486.047 5.818 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 8901004 BCNBWSXVIJOTAF-JQIJEIRASA-N 482.923 7.250 0 40 JKAB CC1(C)NN=C(SCC(=O)N2c3ccccc3[C@@](C)(c3ccc(Cl)cc3)CC2(C)C)N=C1O 8951281 ULPWHSSEFXPLJG-RUZDIDTESA-N 485.053 5.504 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)cc3O)oc2c1 9064859 CFQGEJMTEFQMMV-UHFFFAOYSA-N 459.571 5.933 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3F)nc(SCc3cccc(F)c3)c1C2 9116466 DMMCXWRGCSQAAN-UHFFFAOYSA-N 463.509 5.606 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)NCC3CCCCC3)nnc2-c2ccccc2)cc1OC 9128141 VGWIEWPUYXCRPR-GOSISDBHSA-N 480.634 5.129 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc1OCC 9161412 OFCIBYKDGTUUIS-RUZDIDTESA-N 470.525 5.434 0 40 JKAB CCc1cccc2c(/C=C3/SC(=O)N(CC(=O)Nc4ccc(C)c(Cl)c4)C3=O)c[nH]c12 9233556 AVYURDRLDGKTDL-DJKKODMXSA-N 453.951 5.367 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccc(C)cc2)cc1 9307267 JAZYKPWLLHRXKA-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB Cc1ccc(C(=O)NCCn2cc(SCC(=O)N3CCc4ccccc43)c3ccccc32)cc1 9391864 TZCOZSRQDVLUBR-UHFFFAOYSA-N 469.610 5.061 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 9425788 WQPSEJXRUSLKHJ-MUUNZHRXSA-N 489.571 5.825 0 40 JKAB CCOC(=O)N1CCC(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(OC)cc2)CC1 9475207 NDLCIUBALICKBT-UHFFFAOYSA-N 471.561 5.129 0 40 JKAB Clc1ccc2nc(OCc3ccccc3Cl)c(N3CCOCC3)c(-c3ccccc3)c2c1 9477589 HNLWFEHRJJGGBN-UHFFFAOYSA-N 465.380 6.624 0 40 JKAB CCOc1ccc(-n2c(SCc3cc(C(C)=O)ccc3OC)nnc2-c2cccnc2)cc1 9508825 IBDDFOCEHBVRRP-UHFFFAOYSA-N 460.559 5.232 0 40 JKAB Cc1ccc(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2ccc(Cl)cc2)cc1C 9599192 AGANJNNYJHWRBG-UHFFFAOYSA-N 454.039 6.580 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc12 9664467 FGNIBQAVNGFRGO-CQSZACIVSA-N 488.034 5.002 0 40 JKAB CCN(C(=O)CSC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)c1cccc(C)c1 9674301 FWSOJMJSLSVNMY-DEOSSOPVSA-N 468.582 5.113 0 40 JKAB COc1cccc(-c2nc(CC(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)cs2)c1OC 9746167 ZJWXKBSEEULBOX-UHFFFAOYSA-N 452.532 5.050 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1)NCc1ccc(Cl)cc1 9750265 QOGWQKPUCUSMEX-UHFFFAOYSA-N 496.013 5.314 0 40 JKAB CC1(C)C[C@H](NC(=O)Nc2c(F)cccc2F)C[C@@](C)(CNC(=O)Nc2c(F)cccc2F)C1 9750740 DNYSGAWWLZNQNT-LFPIHBKWSA-N 480.506 5.771 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)c1 9775818 IIQNGZGIVWMAEN-UHFFFAOYSA-N 475.589 5.558 0 40 JKAB COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(Br)s3)nc12 9829761 BBLQSQZSEIGENR-UHFFFAOYSA-N 474.405 5.679 0 40 JKAB Cc1ccc(F)cc1NC(=O)c1sc2sc(C(=O)Nc3cc(F)ccc3C)c(N)c2c1N 9972471 XOOGSKDJSGLRFV-UHFFFAOYSA-N 472.542 5.527 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)ccc1OC(=O)c1cccs1 10059379 YKVOQGRKQIVXQT-OYHNWAKOSA-N 496.654 6.617 0 40 JKAB O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 10095612 YQPUWQXCFJPTSL-IBGZPJMESA-N 486.578 5.157 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4cccc5c(Cl)cccc45)ccc3o2)cc(OC)c1OC 10120235 USQMXODCMZBNBM-UHFFFAOYSA-N 488.927 6.580 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)c(C)c1 10455953 QHQBJAJXMCWONJ-UHFFFAOYSA-N 466.657 6.293 0 40 JKAB CCCCCOc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3C)CC2)cc1C(C)C 11565920 HNYQCOUZCNNMMC-UHFFFAOYSA-N 479.086 5.852 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1S(=O)(=O)N1CCCC1 11666886 QZCSFGDIIGRKEV-UHFFFAOYSA-N 477.611 5.309 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(NC(=O)CC34CC5CC(CC(C5)C3)C4)s2)cc1 11667666 JCCXIIOMXMLCDS-UHFFFAOYSA-N 486.663 5.213 0 40 JKAB COc1ccc(OC)c(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccc(C)s2)c1 12492141 SDCIAMVYIKZPMH-FQEVSTJZSA-N 484.540 5.159 0 40 JKAB O=C(CSc1nnc(CNc2cccc(Cl)c2)n1CCc1ccccc1)NCc1ccccc1 12496380 GIFISWXESRBVPA-UHFFFAOYSA-N 492.048 5.195 0 40 JKAB COc1cc([C@@H]2NC[C@@H](c3ccc(Cl)cc3Cl)c3c2[nH]c2ccccc32)ccc1OCC(C)C 12529254 FXJIUWCWFITSLG-IDISGSTGSA-N 495.450 7.343 0 40 JKAB FC(F)(F)c1cc(Cl)c2nc(CSc3nc4ccccc4n3-c3ccccc3)cn2c1 12620442 BVKWECOBELVMPX-UHFFFAOYSA-N 458.896 6.638 0 40 JKAB O=C(Cc1ccccc1)Nc1ccccc1C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1 12636484 NLASXUJWANQRQN-UHFFFAOYSA-N 492.575 5.254 0 40 JKAB CCC(=O)c1ccc(OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(OC)c(OC)c2)cc1 12795691 KJIDHGXMDSNPRL-OAQYLSRUSA-N 478.570 5.115 0 40 JKAB C[C@]12C(=O)N(c3ccc(C(=O)Nc4cccc(Cl)c4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 12865643 GIVOPKBATBMGPQ-MHZLTWQESA-N 484.943 5.314 0 40 JKAB biogenic c1ccc(Cn2c(CN3CCCCC3)nnc2SCc2csc(-c3ccco3)n2)cc1 12874832 GZWSPMOISAYBOM-UHFFFAOYSA-N 451.621 5.321 0 40 JKAB CC[C@@H](NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1ccc(C)cc1 13075516 IJUWKYKHJKALRN-GBXCKJPGSA-N 495.668 5.621 0 40 JKAB CC(=O)c1sc2nc(CSc3nc(C4CCCCC4)n(-c4ccccc4)n3)[nH]c(=O)c2c1C 13114557 ZLLLHDTUPSEIOU-UHFFFAOYSA-N 479.631 5.416 0 40 JKAB CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C[C@]12O 13407568 PXFRNYUNPMSUHK-BMIFZFHVSA-N 460.699 6.333 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4C(F)(F)F)n12)CC[C@H](C)C3 13499686 FKPSIACIYLSXJP-NSHDSACASA-N 491.564 5.522 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C(C)=O)cc2)cc1 13502340 POCUNPPGILDDBK-HHHXNRCGSA-N 485.584 5.130 0 40 JKAB CCCCc1nc2c(C)c(NC(=O)Nc3ccccc3Cl)cnc2n1Cc1ccc(Cl)cc1 13509798 SRZSBWNAXVKJLQ-UHFFFAOYSA-N 482.415 7.081 0 40 JKAB Cc1ccc(C)c(N2CCN(c3cc(-c4ccccc4)nc4cc(-c5ccc(F)cc5)nn34)CC2)c1 13562711 WHTDATFIRVGDCC-UHFFFAOYSA-N 477.587 6.146 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=S)Nc4ccccc4)c3)C2=O)cc1C 13576959 MWPZLBUSHICYMZ-QFIPXVFZSA-N 461.612 5.537 0 40 JKAB CC[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714945 LLNODXHSQQGXTE-MRXNPFEDSA-N 469.312 5.196 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](C)Oc1ccccc1Cl 13870893 ZERMKGMWDMZVCL-AWEZNQCLSA-N 465.406 5.784 0 40 JKAB CC(C)c1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)c3)nc2c1 14278004 XASWWJZYVORHFZ-NTCAYCPXSA-N 482.967 8.184 0 40 JKAB CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccccc4Cl)c(C(F)(F)F)nn23)cc1 15670905 SRNSNJRCSGEQNL-UHFFFAOYSA-N 459.859 6.079 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CCN(CC)C4)N2)ccc1OC(=O)c1ccc(C)cc1 15947265 SGYVOQDRWXHVFQ-DEOSSOPVSA-N 491.613 5.481 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)CC1 16609324 NLWKVJXLABITRR-UHFFFAOYSA-N 488.440 6.617 0 40 JKAB CCOc1cc(CN[C@@H](CC)CO)cc(Br)c1OCc1ccc(Cl)cc1Cl 16611371 SIUHYLAOTXRQLB-INIZCTEOSA-N 477.226 5.594 0 40 JKAB Cc1ccc(-c2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=S)n2-c2ccccc2)cc1 16769587 MWCRDIIJLGFMGS-UHFFFAOYSA-N 468.504 6.036 0 40 JKAB Cc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccccc2Br)cc1 17181072 JDVZSFXKFIIFQU-UHFFFAOYSA-N 461.359 5.754 0 40 JKAB Cc1cccc(C)c1NC(=O)C(=O)[C@H](c1ccccc1Cl)S(=O)(=O)Cc1ccccc1Cl 17221943 MFERXJLGXFFSND-QHCPKHFHSA-N 490.408 5.474 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1cccc(Br)c1 17748106 LKKNGOPEDJTLJJ-DSNGMDLFSA-N 499.364 5.653 0 40 JKAB Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2ON1c1ccccc1 18008384 JKWILGWXNXPJPA-VSKRKVRLSA-N 452.432 5.065 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccc(Cl)cc2)c(C)c1 20013332 KEWCEAYWRILFRN-JOCHJYFZSA-N 499.076 5.376 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3)nc2c1 20314101 DFZJWJYHRVTGOK-HNNXBMFYSA-N 463.990 6.789 0 40 JKAB O=C1C[C@@H](c2ccc(F)cc2)Cc2nc3nc(SCc4cccc5ccccc45)nn3cc21 20671415 XGYMNCJVACOUKB-IBGZPJMESA-N 454.530 5.622 0 40 JKAB CC(C)(C)c1ccc(C2=N/C(=C/c3cc4ccccc4nc3Sc3ccccc3)C(=O)O2)cc1 21596664 ZPNRGEMEGUQLDP-XIEYBQDHSA-N 464.590 7.028 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 22274778 OTWGVAXXRJPVBN-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB Cc1c(-c2ccc(Br)cc2)nn(C2CCCC2)c1-c1ccc(Br)cc1 22567597 HKQUSJYAINRKTD-UHFFFAOYSA-N 460.213 7.166 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1Cl 22572848 SVTZRBJFHNARCF-UHFFFAOYSA-N 463.773 7.184 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cccc(I)c4)cc3)nc2c1 22755878 VWUDBHLTXIPVSG-HNNXBMFYSA-N 496.348 6.865 0 40 JKAB C[C@H]1C[C@H](C)CN([C@@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C1 22852534 AZUBLUCUVBKMRJ-LXIYXOSZSA-N 477.417 6.131 0 40 JKAB COc1cc(CN(C)C(=O)c2[nH]c3c(c2C)C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 25280977 SDKWCMDIGBFDRT-UHFFFAOYSA-N 460.574 5.338 0 40 JKAB CCCS[C@@H](SCCC(=O)N(C)C)c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1 27644053 BWHZNDREKNKZPV-ZOOHUQRHSA-N 485.118 7.412 0 40 JKAB COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1Cl 28208778 OXOCLLDOBKZKQE-UHFFFAOYSA-N 485.005 5.061 0 40 JKAB O=C(NC[C@H](c1ccc(Cl)cc1)N1CCCCC1)c1cc(=O)c2cc(Br)ccc2o1 28288652 FKOXWVFLNSVVRI-LJQANCHMSA-N 489.797 5.166 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cc(Cl)ccc2Cl)c1=O 28539032 GUKMFCGWTNVVDG-UHFFFAOYSA-N 486.222 5.763 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 30862519 SLQYCJUYESXELE-XMMPIXPASA-N 490.600 5.089 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccccc1 30872036 QXKZCMDRJYWNCR-MUUNZHRXSA-N 484.621 5.481 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc(COc2ccccc2)cc1 32115246 WBVGALJRICZFFO-UHFFFAOYSA-N 490.893 7.258 0 40 JKAB CCN(CC)[P@]1(=Nc2ccccc2[N+](=O)[O-])/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C 32693754 GYXIURJUEDUNOA-MWWSEKAKSA-N 466.526 6.170 0 40 JKAB CCN(C(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12)c1nc2ccccc2s1 32722465 DULBZBKJTKMYKH-UHFFFAOYSA-N 469.566 6.195 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2s1)Nc1ccc(F)cc1 33018406 LYPHVWWZTXLRKD-UHFFFAOYSA-N 486.981 6.464 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 33631946 REMFPMKGNYNZPI-UHFFFAOYSA-N 466.603 5.247 0 40 JKAB Cc1ccc(CSc2nnc([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2C)cc1 33719942 QZIJWVZSGRHCOB-IBGZPJMESA-N 463.434 5.850 0 40 JKAB O=C(Nc1cccc(Cl)c1N1CCCCC1)c1ccc(-c2ccc(Br)cc2)o1 33788784 AMXDUZZQUZUMFX-UHFFFAOYSA-N 459.771 6.605 0 40 JKAB COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2ccccc2Cl)[C@@H]3c2ccc(OC)cc2)cc1 33803975 QEARSRXYQSDBRK-IFDCCNMXSA-N 486.999 6.794 0 40 JKAB Cc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)c(C)n1-c1ccc(Br)cc1F 34767591 YRXGSAINBLKYPD-RQZCQDPDSA-N 486.297 5.091 0 40 JKAB CCOc1ccccc1NC1=NC(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S1 35645116 BYFVIRADKJROIH-HZHRSRAPSA-N 464.974 6.400 0 40 JKAB CC(C)c1ccc(N(C(=O)C2CCN(C(=O)C(C)(C)C)CC2)c2nc3ccccc3s2)cc1 40042903 GMHBNXTZLWOENF-UHFFFAOYSA-N 463.647 6.369 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC[C@H](c2cc3ccccc3[nH]2)C1 40135653 JLBONODTEFOJTR-AVRDEDQJSA-N 470.038 5.079 0 40 JKAB C[C@H](NC(=O)c1ccccc1Sc1ccc(Br)cn1)c1ccc(NC(=O)C2CC2)cc1 40146629 CGJMISLHGXYRQM-HNNXBMFYSA-N 496.430 5.835 0 40 JKAB CC(C)[C@H]1c2ccc(F)cc2CC[C@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1 43763985 VHHVPDKNKPNKHY-MFMCTBQISA-N 491.651 6.035 0 40 JKAB in-vitro COc1cccc2cc(C(=O)Nc3cccc(C)n3)/c(=N/c3ccc(C(F)(F)F)cc3)oc12 67295740 NSEAEVPPFCYGEY-FAJYDZGRSA-N 453.420 5.648 0 40 JKAB Cc1nn(-c2ccccc2)cc1CCCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 69623078 AKDYHMADJZBZSZ-UHFFFAOYSA-N 487.913 5.401 0 40 JKAB CCOc1cc(C(=O)N2CCO[C@H](c3ccc(Br)cc3)C2)cc(-c2ccccc2)c1OC 71827153 SMOOTOZCGXQTRV-DEOSSOPVSA-N 496.401 5.737 0 40 JKAB COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96118168 SEXWTSNMPINUOU-KRWDZBQOSA-N 482.435 5.168 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)CC(c3ccc(Br)s3)=Nc3ccccc32)cc1C 102300938 JGNCDKJFTMONHL-UHFFFAOYSA-N 482.403 5.624 0 40 JKAB COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 102723711 COLRNCLXYGUNNM-BHDDXSALSA-N 469.324 5.053 0 40 JKAB COc1cc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(O)=C32)cc(OC)c1O 102759735 HKVMPKIOWONBOC-YUNKPMOVSA-N 468.897 5.075 0 40 JKAB CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2)C1CCCCC1 103081617 UPIBGKZRBNAKCO-HKWRFOASSA-N 498.579 5.398 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1Br 106733516 UKGIYCYNYZBAEM-IUXPMGMMSA-N 470.747 5.877 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)[C@@H]1C[C@H]2CC[C@H]1C2 108924845 OAWGIORAXWUGLV-QZNHQWIBSA-N 467.418 5.349 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@@H]3C2=O)cc1 137767078 VCCDHZOMQAAVQE-BVSLBCMMSA-N 458.945 5.666 0 40 JKAB Nc1c(C(=O)Nc2ccc(C(F)(F)F)cn2)sc2nc(-c3ccc(Cl)cc3Cl)ccc12 215712163 RTABRZGOZDMWOY-UHFFFAOYSA-N 483.302 6.518 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 222742885 HXZZWLDHVBWLRI-HSZRJFAPSA-N 487.452 5.472 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222933315 UGEUJCJBGWUMIU-MRXNPFEDSA-N 465.421 5.267 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1C1CCCCC1 223108505 ADJXQSDTTUJAEY-PKTZIBPZSA-N 481.463 5.940 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 223169013 KSVMZMMFDMGYEJ-AREMUKBSSA-N 478.633 5.144 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)s1 223228071 LYJMARYRQCCGJN-UHFFFAOYSA-N 497.067 5.364 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 223311983 IRSWQCLDBDGNPU-HSZRJFAPSA-N 452.639 5.393 0 40 JKAB CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223388544 RRBIGQWPIQXQMV-AREMUKBSSA-N 499.438 5.915 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223438086 QFKOELONDUUFRR-RPBOFIJWSA-N 485.565 5.221 0 40 JKAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 223625761 DHCOHLRJYJNIDY-UHFFFAOYSA-N 457.401 5.554 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 224015143 NYGGSOHGENRBKW-IDISGSTGSA-N 493.047 5.446 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 224053976 DFRHKFVRNJVSNQ-RUZDIDTESA-N 479.020 5.194 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccc(C)cc1 224127502 SDAPBCBAUDESBK-UHFFFAOYSA-N 464.993 5.507 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1cc(C)cc(C)c1C 224277080 VGYGIOXTTYTRRY-UHFFFAOYSA-N 454.364 6.214 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 224407975 TXMQMVRESUFEKD-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)c(C)c1 224421253 NOAAIWSAYJRRGP-GOSISDBHSA-N 465.421 5.179 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 224421776 WYRGCHNYJXQTJD-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1C1CCCC1 224461919 XUMPJQOKUFXTFC-ZEQRLZLVSA-N 451.039 6.446 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccccc3Cl)c2)cc1 224483488 RBZWJMXUOKFAQA-UHFFFAOYSA-N 481.976 6.527 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1COc1ccccc1C(C)(C)C 224507759 WFWKUTKMWKYIIO-UHFFFAOYSA-N 451.994 6.545 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 224583053 RIORPHWQUVXRDU-DNQXCXABSA-N 496.419 6.834 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1Cl 224758504 IPARHSMZWLALJC-QGZVFWFLSA-N 491.857 5.511 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)cc2)c1 224899910 NTAUKKVSQYJQBV-UHFFFAOYSA-N 493.412 5.358 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 225185961 NBPCVGNGIGODCK-NDEPHWFRSA-N 491.075 6.682 0 40 JKAB O=C(c1cn2c3c(cccc3c1=O)CC2)N1CCS/C1=C/c1csc(Nc2ccc(F)cc2)n1 225253471 HTOHDOJBBWHKSO-CIAFOILYSA-N 490.585 5.084 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)N1CCS/C1=C/c1csc(NCc2ccccc2)n1 225255572 ZRUVAAXWHZVQNM-KOEQRZSOSA-N 469.635 6.610 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225271705 ANVWIUKFXYQHOK-ZWKOTPCHSA-N 493.475 6.002 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 225348525 FPBHETGVWWNQIK-RUZDIDTESA-N 471.041 5.538 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225353600 LKVDABKXGZDIHR-MHZLTWQESA-N 480.718 5.835 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225355378 COZREFLLVFLVOO-QHCPKHFHSA-N 493.475 6.003 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 225374957 AMWKYCPFNMYTEM-NDEPHWFRSA-N 462.678 6.041 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 225377580 WJKOGDZRVZSSTR-AREMUKBSSA-N 466.691 5.527 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 225424500 IQFTWAWALFRQNW-MOPGFXCFSA-N 491.495 5.057 0 40 JKAB C[C@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)C1 225577362 NHMZONLFSZRYMT-SFTDATJTSA-N 471.041 5.384 0 40 JKAB Cc1ccc(N)cc1NC(=O)c1ccc(-c2ccc(Br)cc2Br)o1 226765438 YCJJCSRLBHLQJA-UHFFFAOYSA-N 450.130 5.615 0 40 JKAB O=C(NS(=O)(=O)c1ccccc1Br)c1ccccc1Oc1ccc(Cl)cc1 257204558 AVDYNJWFKBQHCO-UHFFFAOYSA-N 466.740 5.014 0 40 JKAB C[C@@]1(Cc2ccccc2)CCc2cc(C(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc2O1 257282653 OUQKQXIYAFGXCX-DEOSSOPVSA-N 489.515 5.151 0 40 JKAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)c1C 260834405 LTDXFPCNSIHYKJ-JOCHJYFZSA-N 476.642 5.255 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(Oc3ccccc3OC)cc2)cc1OC 408554488 FEEJTXUJDWYSRL-UHFFFAOYSA-N 472.335 5.910 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(C)cccc3C(C)C)CC2)cc1Cl 408585538 ZHMZCQUSRSKABY-UHFFFAOYSA-N 479.042 5.210 0 40 JKAB Cc1cc(Br)ccc1NCc1c(OCc2cccc(F)c2)ccc2ccccc12 408602767 AQULEKVVVYXSGL-UHFFFAOYSA-N 450.351 7.241 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3c(C)cccc3C)cc2)cc1C 408645255 KQGLCDJPSLAWAC-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB C[C@H](NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1 408670271 ZCUVSHVSVBWCIK-IBGZPJMESA-N 494.975 5.662 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cc(Cl)ccc3C)n2)cc1 408696171 XEYPOZIYOGOXNV-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1Cl 408698224 MKFDGPVDKHRFFY-UHFFFAOYSA-N 475.738 6.594 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2cccc(Cl)c2C)c1 408699623 YGBXXNIVOWAWEF-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 408720443 PDRMWIKOLHOQCO-XULCBFKASA-N 497.594 6.555 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(SCc3ccccc3Cl)sc2c1 408750468 NMVRWYWCUFXRBA-ISZNXKAUSA-N 452.988 5.554 0 40 JKAB Cc1ccc(-c2sc(NC(=O)C(c3ccccc3)c3ccccc3)nc2-c2ccccc2)cc1 408834140 TWIHLSZBMDDADL-UHFFFAOYSA-N 460.602 7.556 0 40 JKAB Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1 408896358 YBQJQIWGFAQNAZ-UHFFFAOYSA-N 479.440 5.028 0 40 JKAB O=C(CSCc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408924632 KXURBSVKKKZMGG-UHFFFAOYSA-N 481.426 5.666 0 40 JKAB O=C(Nc1ccc2ccccc2c1)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 408980425 WMQOZMAGRVYGIR-UHFFFAOYSA-N 453.505 6.159 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C1=O 409009712 BNQJPRDVMSLQHJ-BXUJETTOSA-N 490.375 5.016 0 40 JKAB Cc1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1Cl 409013479 NLWLOICZHLMGDL-BKUYFWCQSA-N 479.989 5.731 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 409017889 GIAXEXUTCUDSAB-MDBUFAAASA-N 480.369 5.560 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(F)c4)cc3)N(C)C2=S)cc1 409038914 PVEKEEAUOHAIDC-JLPGSUDCSA-N 462.546 5.408 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1CCOc1ccc(F)cc1 409051813 CXQUUVOTNGMLDR-NDENLUEZSA-N 478.328 6.508 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccccc2)c(C)c1 409059087 QWLUEUUXJMAJOE-UHFFFAOYSA-N 490.547 5.460 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409087997 VMYHKKLFLHDZFE-FZTAYZORSA-N 493.559 5.136 0 40 JKAB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(Br)c1OCc1ccc(C)cc1 409088877 YPBKZEMAMGUMAK-BKUYFWCQSA-N 499.405 5.571 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)c2ccccc21 409117943 PNRTYQVNEVCLFS-UQQQWYQISA-N 498.420 7.479 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccc(F)cc1 409119667 XMYOVQXLHPMKJR-UHFFFAOYSA-N 491.344 6.329 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2cccc(Cl)c2)cc1 409148609 YUJWAUYMZZJQOA-UHFFFAOYSA-N 480.973 5.336 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(C)ccc1C 409167295 HWBKSKKESZHWTB-UHFFFAOYSA-N 452.624 5.656 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(COc2ccc(Br)cc2)cc1 409181282 APQLPJVDMOATED-UHFFFAOYSA-N 450.254 6.299 0 40 JKAB O=C(OCc1ccc(Cl)c(Cl)c1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 409184329 XOCNNULNDZXUIU-UHFFFAOYSA-N 487.180 7.328 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3cccc(C)c3)c(OCC)c2)C1=O 409209111 FVVKTXNPGRGKPT-HAHDFKILSA-N 483.586 5.352 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 409230053 WRIDEDJHBREVSZ-LPYMAVHISA-N 462.336 6.094 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCc1ccc(Cl)cc1 409331309 AIOUZRPQQYYJLH-UHFFFAOYSA-N 495.044 7.354 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2C)n1CC 409361884 FKQVTODHWOALMU-UHFFFAOYSA-N 460.603 5.632 0 40 JKAB O=C(O)c1ccc(-c2ccccc2OCc2ccccc2)nc1COc1cccc(Br)c1 585265498 NDOCQMIYBKALMX-UHFFFAOYSA-N 490.353 6.367 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Br)cc1)c1ccco1 644188 IROUGWIVVUQBSP-UHFFFAOYSA-N 454.107 5.854 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nnc([C@H]3CCCO3)s2)ccc1OCc1ccc(Cl)cc1 938660 DWIGHQGUDXIUQV-BQHJZSHBSA-N 471.966 5.283 0 40 JKAB CCOc1ccc(NC(=O)c2cccc(OC(=S)Nc3ccc(Br)cc3)c2)cc1 1051902 BQQUJNGMHMPQSL-UHFFFAOYSA-N 471.376 5.876 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1F)N(C(=O)c1cnccn1)c1ccc(Cl)cc1 1332195 LCMQGIXDOGBLCW-HSZRJFAPSA-N 478.886 5.435 0 40 JKAB CCOc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2cccc(F)c2)cc1 1333170 YRBOQFJPCCRMQU-VWLOTQADSA-N 488.494 5.180 0 40 JKAB CCOC(=O)c1cnc(SC)nc1Oc1cccc(NC(=O)c2cccc(Cl)c2Cl)c1 1394772 NLMRHSQECKATRL-UHFFFAOYSA-N 478.357 5.727 0 40 JKAB CC(C)(Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1)C(=O)Nc1c(Cl)cccc1Cl 1634401 OMIUNFVAQHFVKB-UHFFFAOYSA-N 468.336 6.563 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CSc1nc(N)c2c3c(sc2n1)CSC(C)(C)C3 1842267 WEIPAORDIQBRDL-CQSZACIVSA-N 472.705 5.071 0 40 JKAB COc1ccc(CNC(=O)c2cc3c([nH]c4ccccc43)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1 2125048 GYXOKMNSBOMACE-UHFFFAOYSA-N 497.551 5.348 0 40 JKAB biogenic CCOc1ccc(-n2c(SCCOc3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 2143128 XJTSKCJGKODWGX-UHFFFAOYSA-N 478.639 5.896 0 40 JKAB Cc1cc(C)n(-c2nc3sc4c(c3c3nnc(SCCc5ccccc5)n23)CC(C)(C)OC4)n1 2194374 OYGGFVHKCXUGIS-UHFFFAOYSA-N 490.658 5.328 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2cccc(Cl)c2)CCCC3)cc1C 2196939 AQCXKTCXJUIGJC-UHFFFAOYSA-N 494.038 7.934 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 2206860 MHJIWVIYXROFLS-UHFFFAOYSA-N 499.423 6.192 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)N2NC(SC)=NC2=N3)cc1 2249937 VECGQIVAEPCXKX-DQEYMECFSA-N 468.582 5.499 0 40 JKAB Cc1ccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccc(Cl)cc5)cn24)CCCC3)cc1 2335242 NJKRKNZPBAGBGW-UHFFFAOYSA-N 496.079 8.161 0 40 JKAB COc1ccc(CSc2nc(-n3nc(C)cc3C)nc3sc4c(c23)CC(C)(C)OC4)cc1 2336588 SUZLFRIBRHRIER-UHFFFAOYSA-N 466.632 5.646 0 40 JKAB COc1ccc(CCNC(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)cc1OC 2417242 IKHULRDOIJCTDR-UHFFFAOYSA-N 455.967 5.039 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccc(OC)cc2)cc1 2452778 KJGUZGJFBXJAOW-UHFFFAOYSA-N 486.424 6.941 0 40 JKAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 2652503 IUJIOOTVUPWUSZ-SFHVURJKSA-N 471.907 6.697 0 40 JKAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c1 2738433 SANPIVHURLDWMP-UHFFFAOYSA-N 454.482 5.036 0 40 JKAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)COc1ccc(Br)cc1 2754225 NZWSLJNHXORRNR-UHFFFAOYSA-N 483.193 5.635 0 40 JKAB FC(F)(F)c1cnc(Oc2ccccc2-c2nnc(-c3ccc(Cl)cc3)o2)c(Cl)c1 3063778 LXAWVTSEVUXCSS-UHFFFAOYSA-N 452.219 6.917 0 40 JKAB CC(C)(C)C1CCC2(CC1)C(NC(c1ccccc1)c1ccccc1)=NC(=S)N2c1ccccc1 3097998 POAYTJZQJBNKDV-UHFFFAOYSA-N 481.709 7.544 0 40 JKAB Cc1cc(-c2ccc(NC(=O)c3ccccc3Cl)c(C)c2)ccc1NC(=O)c1ccccc1Cl 3176858 ICQBPIUHODJJID-UHFFFAOYSA-N 489.402 7.782 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)OCC(=O)N1c2ccccc2Sc2ccccc21 3233454 HNGBZLCKEJRCGI-UHFFFAOYSA-N 488.392 6.525 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 3245405 LIJBKTSFSXGUFW-UHFFFAOYSA-N 477.655 6.217 0 40 JKAB CCN(c1ccc(NC(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1)C(C)C 3250898 HAPBPLGVKXPFMJ-UHFFFAOYSA-N 481.596 6.240 0 40 JKAB COc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3-c2ccccc2)cc1 3252804 CZASVDKTWOYHGI-UHFFFAOYSA-N 477.520 5.444 0 40 JKAB Cc1ccccc1-n1c(SCc2cc(Cl)ccc2OC(F)F)nnc1-c1cccnc1 3264889 IIAGKIITITUXSE-UHFFFAOYSA-N 458.921 6.185 0 40 JKAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccccc1OC(F)F 3278821 HBGIMFXUCLOBJM-UHFFFAOYSA-N 470.497 5.463 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)n2CC(C)C)cc1 3290917 YCGAUKZZRFBFQY-UHFFFAOYSA-N 466.651 5.529 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)NCCc3ccc(Cl)cc3Cl)s2)cc1 3291824 CJGLAJRCYSBFKX-UHFFFAOYSA-N 469.419 5.048 0 40 JKAB O=C(Nc1ccccc1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 3360198 NZXUWMGSVCICEJ-UHFFFAOYSA-N 491.012 5.983 0 40 JKAB CCCc1oc2c(cc(NS(=O)(=O)c3ccc(C)cc3C)c3ccccc32)c1C(=O)OCC 3368400 OPUYSLVAGIIHTR-UHFFFAOYSA-N 465.571 6.133 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)OCC(=O)c1cccc(Br)c1 3530244 QFMHHCYQDQJPAQ-VAWYXSNFSA-N 488.341 5.136 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 4175756 IUKUFHLMGPNVIC-HQCZVFHSSA-N 450.575 5.864 0 40 JKAB c1ccc2c3c(ccc2c1)OCCOCCOCCOCCOCCOc1ccc2ccccc2c1-3 4552038 UVRCRJURFCLONS-UHFFFAOYSA-N 488.580 5.498 0 40 JKAB COc1ccc(NC(=O)OCCN(CCOC(=O)Nc2ccc(OC)cc2)c2cccc(C)c2)cc1 4823470 DKQCIIPRUREPIN-UHFFFAOYSA-N 493.560 5.316 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccc(F)cc4)c(N)c23)cc1 6157169 AEOXAKKJZBCEOD-UHFFFAOYSA-N 469.541 6.613 0 40 JKAB CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 8455892 QJRWJSAEZKPDSG-RBUKOAKNSA-N 451.544 5.575 0 40 JKAB O=C(NCc1ccccc1Cl)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 8686656 GXNWQBGSHNETMO-UHFFFAOYSA-N 468.884 5.090 0 40 JKAB O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCCC1)c1ccc(F)cc1 8687877 GLYOTJDYRRYDOX-UHFFFAOYSA-N 487.984 5.523 0 40 JKAB aggregator Brc1ccc2c(c1)[C@H]1CC(c3ccco3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 8717736 QAKZPLCLMXLXHV-JOCHJYFZSA-N 478.390 5.578 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3cc(F)ccc3F)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1 8756950 LYNNANHNPBZYJZ-UHFFFAOYSA-N 498.576 6.033 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(C)cc3)CC2=O)cc1 8828158 IAKKQNWPCSWLKD-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 8901082 NRCBHNCKTILXRL-UHFFFAOYSA-N 484.166 6.813 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 8926526 JBYVHKGRCBXIQW-UHFFFAOYSA-N 460.914 5.449 0 40 JKAB Cc1nnc(SCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)n1C1CCCCC1 9056126 HSKVOYQCEKRNOP-GOSISDBHSA-N 477.634 5.314 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3cccc4ccccc34)o2)cc1 9062262 BZMAGRNVZKJXJV-UHFFFAOYSA-N 464.481 5.403 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)Cc4cccc5ccccc45)cc3)s2)cc1 9062297 QKAJDLAFYLPSMC-UHFFFAOYSA-N 494.576 5.800 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)N(C)C3CCCCC3)nnc2-c2ccccc2OC)cc1 9223242 QOECZFXVGYRICL-GOSISDBHSA-N 480.634 5.223 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OC 9236832 TVKSPRNQXJBKPV-XMMPIXPASA-N 490.943 5.303 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238338 LPSAHYXEQRVICP-RTWAWAEBSA-N 479.968 5.444 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccncc4)nc13)O2 9266633 RBFPMEPWBMDNII-JOCHJYFZSA-N 491.942 5.620 0 40 JKAB CCOc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)cc1 9271921 HOXMXHWLTXPGND-UHFFFAOYSA-N 454.570 6.071 0 40 JKAB CSc1nc(NCc2ccccn2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4 9282587 DIRRIOZNKUYEAL-UHFFFAOYSA-N 455.612 6.124 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cccc(Br)c3)n2)cc1Br 9312048 WXSKTMGCJGCRSU-UHFFFAOYSA-N 468.170 5.596 0 40 JKAB Cc1cccc(-n2c(CNC(=O)c3ccco3)nnc2SCc2ccc(Br)cc2)c1 9369080 ZMTZGNSOKQNHNF-UHFFFAOYSA-N 483.391 5.154 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1nc(-c2ccc(Br)s2)cs1 9404065 OJPPTHDVYXEZPM-UHFFFAOYSA-N 464.193 5.958 0 40 JKAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(=O)n(Cc5ccccc5Cl)cnc4c23)CO1 9423556 LIUQLYBFAYJDRJ-UHFFFAOYSA-N 477.973 5.819 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@H](C)C3)cc21 9435362 FBYQMKVRAFOENS-IRXDYDNUSA-N 491.028 5.519 0 40 JKAB CCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1cc(OC)ccc1OC 9464034 PIJMHVMWQRDCQS-UBOZLPQGSA-N 468.534 5.911 0 40 JKAB CCN(CC)C(=O)[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccccc1 9494137 OFZIOTYSCPNHQC-QHCPKHFHSA-N 457.603 5.090 0 40 JKAB O=C(C(=O)N(Cc1ccccc1)Cc1ccccc1)c1cn(CC(=O)N2CCCCC2)c2ccccc12 9519423 MYQRCQYELPKLJI-UHFFFAOYSA-N 493.607 5.066 0 40 JKAB Cc1cccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ncc(Cl)cc3Cl)s2)c1C 9584996 KORMJHZXXLXCHU-NSHDSACASA-N 454.408 5.720 0 40 JKAB Cc1cc(NC(=O)CSC2=NC3(CCCC3)N=C2c2ccccc2)ccc1Br 9599235 OXFKZXQCKPZUPX-UHFFFAOYSA-N 456.409 5.601 0 40 JKAB Cc1ccc(Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc32)CCCC4)c(C)c1 9615688 NXBQDBVBYKRESE-UHFFFAOYSA-N 450.991 5.411 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1 9665330 BVYUDSXAAKZLEZ-UHFFFAOYSA-N 479.989 5.146 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2OCc2ccccc2Cl)n2ncnc2N1 9892459 UASMANPVKBDBDU-RUZDIDTESA-N 485.975 5.747 0 40 JKAB COc1ccc(C)cc1Nc1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccccc12 9969501 BEHGEEWNNWGBSB-UHFFFAOYSA-N 487.585 5.294 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1OC 10039298 DUNQIPCRXXGXDK-AWNIVKPZSA-N 486.977 5.118 0 40 JKAB CCc1cc2c(=O)n(Cc3ccco3)c(SCCOc3ccccc3C(C)=O)nc2s1 10213121 ZFAUBMMJVWCJPR-UHFFFAOYSA-N 454.573 5.035 0 40 JKAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1C 10866854 RJACIOBPAQGAGE-UHFFFAOYSA-N 496.104 5.579 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(CC(C)C)CC(C)C)CC2=O)cc1 12062115 QVUHYKNVEOENNK-QFIPXVFZSA-N 460.622 5.006 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2cc(C)ccc2C)cc1 12252774 KZCDGHQBAQNVHH-UHFFFAOYSA-N 491.638 5.566 0 40 JKAB Nc1c(C(=O)c2ccc3c(c2)OCO3)sc(Nc2ccc(F)cc2)c1S(=O)(=O)c1ccccc1 12415407 GVJXFJHDJMEFCH-UHFFFAOYSA-N 496.541 5.006 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)NCCc3cccs3)nnc2-c2ccccc2F)cc1 12536840 PNIHONMGVIVYJR-KRWDZBQOSA-N 466.607 5.283 0 40 JKAB Cc1cc(C)cc(-n2c(SCc3nc4ccccc4n3C(F)F)nc3ccccc3c2=O)c1 12544542 XVDWAHWJQYBBFH-UHFFFAOYSA-N 462.525 6.040 0 40 JKAB CCn1c(Sc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)nnc1-c1ccccc1C 12557517 KBIUEHSEVNBVAX-UHFFFAOYSA-N 492.914 5.038 0 40 JKAB COCCn1c(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)nc2sc(C)c(C)c2c1=O 12797325 OXUGCRVGVUWMBY-LBPRGKRZSA-N 486.446 5.147 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)c1cc2ccccc2cc1OCc1c(C)noc1C 12919593 BTBSVEKYBNSBDH-UHFFFAOYSA-N 459.502 5.243 0 40 JKAB CC(=O)c1sc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)nc1-c1ccccc1 12924046 STIUZLBBFBCADJ-UHFFFAOYSA-N 491.642 5.489 0 40 JKAB Cc1cc(C)c2c(n1)sc1c(N3CCCCCC3)nc(SCc3ccc(Cl)cc3)nc12 12954163 DWLQLUOQNZXGLC-UHFFFAOYSA-N 469.079 7.182 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1ccccc1C(C)C 13057258 CGTUFGGWXGZUCB-UHFFFAOYSA-N 468.553 6.242 0 40 JKAB Cc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)cc1C 13069731 AWCJRYHIBRSTSB-UHFFFAOYSA-N 462.493 5.304 0 40 JKAB Cc1cc(C)c(C(=O)OCC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c(C)c1 13129166 CMAIGBNVKDZBEU-QHCPKHFHSA-N 472.006 5.532 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500141 UWLSEPBOCNAAPJ-AREMUKBSSA-N 488.611 5.296 0 40 JKAB Cc1ccc(Cl)cc1N1CCN([C@H](c2cccc(C(F)(F)F)c2)c2nnnn2C(C)(C)C)CC1 13561831 RQAGQGXQQDEKCB-OAQYLSRUSA-N 492.977 5.320 0 40 JKAB CC/C(=C(/CC)c1ccc(OCCN(CC)CC)cc1)c1ccc(OCCN(CC)CC)cc1 13648120 LDSOWTPRMHWTOP-QVIHXGFCSA-N 466.710 6.859 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1 14269856 QUNCUAGMBSKPFZ-UHFFFAOYSA-N 451.551 6.337 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(OC)cc4)cc3)nc2c1 14275496 FWTVQIZKDGAUFN-ROBMAMTRSA-N 485.609 6.543 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 14277182 DHFAMKZGKCDAQB-LICLKQGHSA-N 498.696 5.659 0 40 JKAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)OCC(=O)N3CCc4sccc4C3)o2)cc1 14310423 LMPFVBXLTKXCRK-UHFFFAOYSA-N 458.539 5.120 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccccc1OCC)N(C(C)=O)c1ccccc1-2 15016094 DYXYQGFMXAKLKC-DEOSSOPVSA-N 464.591 5.664 0 40 JKAB CCCCN1C(=O)N(c2cccc(Cl)c2)[C@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C 15134423 FUAGUIQTWSKTLA-LJQANCHMSA-N 465.381 6.064 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2C)o1 15987399 CTOIRJBUKGOHAR-SJKOYZFVSA-N 469.007 5.374 0 40 JKAB O=C(NCCCCCCCCCCCCNC(=O)NC1CCCCC1)NC1CCCCC1 16137842 AVXKZYYDSYXVOK-UHFFFAOYSA-N 450.712 6.151 0 40 JKAB S=C(Nc1ccccc1)Nc1ccccc1N(C(=S)Nc1ccccc1)c1ccccc1 16490058 FEYXHCJJUFEQKJ-UHFFFAOYSA-N 454.624 7.031 0 40 JKAB CN1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2-c2nc3ccccc3s2)C1 16837161 BMCQMMJXVBFIKB-UHFFFAOYSA-N 484.444 6.028 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(SC)cc3)no2)cc1 16846929 XTZKWJMLUPUUCL-UHFFFAOYSA-N 487.628 5.411 0 40 JKAB O[C@@H](CN1CCN(CCc2ccccc2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 19908804 FXOUHSZKPXSEEX-QHCPKHFHSA-N 482.455 5.323 0 40 JKAB CCOc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 19933578 JXMYLRQTCNPFPY-UHFFFAOYSA-N 472.994 5.086 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 20112596 AXOZVMHSPZTZPS-HSZRJFAPSA-N 484.621 5.882 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 20448766 ATLWTORZEQTSQT-SFHVURJKSA-N 469.006 5.657 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)c(C)c1 20449738 RDHMHVIXORBOJP-SFHVURJKSA-N 452.551 5.143 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(CN2CCc3ccccc32)cc1 20461974 ZNLLMFFSNPDSMP-UHFFFAOYSA-N 453.586 5.518 0 40 JKAB NS(=O)(=O)c1ccc(N2N=C(c3ccc(-c4ccccc4)cc3)C[C@@H]2c2ccccc2)cc1 20530398 YMLOKFPUSMNSFE-HHHXNRCGSA-N 453.567 5.357 0 40 JKAB CCOc1cc(CNc2cc(C(=O)O)ccc2C)cc(Br)c1OCc1ccccc1 20880581 HECFPCOEITVAMC-UHFFFAOYSA-N 470.363 6.046 0 40 JKAB COc1ccc(-c2noc(-c3ccccc3NC(=O)COc3ccc(Br)cc3)n2)cc1 22460947 LNLOAACGIGVIJB-UHFFFAOYSA-N 480.318 5.192 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CSCc3ccccc3Cl)c2)cc1 22522971 KXAXFXGGLIXUTN-UHFFFAOYSA-N 452.019 6.740 0 40 JKAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)c1ccc(F)cc1 22537543 NZLSXHBAMQESEJ-CQSZACIVSA-N 497.375 5.190 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(Cc2cc(C)ccc2C)c1-c1ccc(OC)c(OC)c1 22744542 NKPYWNUXYJDMMO-UHFFFAOYSA-N 486.612 6.479 0 40 JKAB COc1cc(NC(=O)C2(c3cccc(Cl)c3)CC2)c(OC)cc1NC(=O)c1ccccc1 24746001 RJQQOZJJELAPPF-UHFFFAOYSA-N 450.922 5.280 0 40 JKAB CC(C)(C)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1 27095177 YREPFHRANWFVBK-RYOBIWAXSA-N 494.635 5.755 0 40 JKAB COc1cc(CN(C(=O)c2cc(=O)c3cc(C)c(Cl)cc3o2)c2ccccn2)cc(OC)c1OC 27749618 RKKLNTIHGZBWGD-UHFFFAOYSA-N 494.931 5.023 0 40 JKAB COc1cccc(Cn2nc(C)c(NC(=O)c3cccc(Cn4nc(C)c(Cl)c4C)c3)c2C)c1 28230544 ZISXFYLBWGKJBF-UHFFFAOYSA-N 477.996 5.324 0 40 JKAB CCCOc1cc2sc(NC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)nc2c2cccnc12 28291193 ORXLPBRXRZULBE-HNNXBMFYSA-N 469.994 6.310 0 40 JKAB COc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC 28534707 QSZZGHMTCPZGQL-UHFFFAOYSA-N 490.391 5.567 0 40 JKAB CCOc1cccc([C@@H]2c3c(-c4ccc(OC)cc4)nn(C)c3C(=O)N2CCc2ccccc2)c1 32593616 TWWNTYVNXUIDGH-HHHXNRCGSA-N 467.569 5.282 0 40 JKAB CC(C)(C)c1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc2O)cc1 32724062 WTPQZZIKZPSQLT-UHFFFAOYSA-N 492.523 5.095 0 40 JKAB Cc1ccc(NC(=O)c2scc(-c3cccc(F)c3)c2S(=O)(=O)N(C)c2ccccc2)cc1 32984601 NHDDXLZITJMLGP-UHFFFAOYSA-N 480.586 5.940 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4cccc(C)c4n3)c2)cc1Cl 33067930 PZLAPYUQBRAFFX-UHFFFAOYSA-N 462.937 5.496 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)cc1 33129047 NZSPTRSVFNMOBB-UHFFFAOYSA-N 463.628 5.735 0 40 JKAB COc1ccc(NC(=O)CSc2nc(O)cc(-c3sc(-c4ccccc4)nc3C)n2)cc1Cl 33170082 HGEHLCNECPSCKR-UHFFFAOYSA-N 499.017 5.674 0 40 JKAB CCCOc1cc(Br)c(/C=C2/C(=O)N(c3cccc(Cl)c3)C(=O)N=C2O)cc1OC 35240140 SDAGCRFHIILHMB-OVCLIPMQSA-N 493.741 5.407 0 40 JKAB COc1ccc(-c2cnc(SCc3ccc(F)cc3)n2-c2ccc(OC(F)(F)F)cc2)cc1 44087974 MUUOOKQBGLWNHR-UHFFFAOYSA-N 474.479 6.878 0 40 JKAB CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccc(Cl)cc1Cl 45890518 GHVHDLLIALCZKQ-UHFFFAOYSA-N 481.015 6.224 0 40 JKAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccccc1-c1nc2ccccc2s1 48344662 NTRNAOXEXYOEDY-UHFFFAOYSA-N 450.947 5.959 0 40 JKAB CSc1ccc(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4ccccc4)no3)CC2)cc1 49006492 ZSLJBMXKKWLKIO-UHFFFAOYSA-N 485.613 5.053 0 40 JKAB COc1ccc(/C=C2/CCC[C@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc(OC)cc2)cc1 51330406 MHVBKKGGIXDPCB-JLUFSLASSA-N 469.541 6.413 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1N1CCN(Cc2ccccc2)CC1 54318927 IJIYHXAKGPGRDE-UHFFFAOYSA-N 494.016 5.150 0 40 JKAB CC(C)(C)C(=O)Nc1cccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)c1 58737389 KDKPXIYAMFSGRE-UHFFFAOYSA-N 470.495 6.005 0 40 JKAB COC(=O)CCCNC(=O)/C=C/c1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1 62715285 UINQHNXFXZCXTI-NTEUORMPSA-N 488.422 5.408 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1 67217655 HJVNXCFFAGSUCX-UHFFFAOYSA-N 471.554 5.327 0 40 JKAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccc(C)cn2)c(OC)c1 67294778 QXIBAEMDOQFIFO-PNHLSOANSA-N 494.345 5.401 0 40 JKAB CC(C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1C(=O)OCc1ccccc1 72214948 IPTRKGWLRXZTSV-QFIPXVFZSA-N 453.583 6.095 0 40 JKAB Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)c4cncc(Br)c4)c(C)c3s2)n1 72228759 BVQXTAHAOQWOOG-UHFFFAOYSA-N 456.369 5.125 0 40 JKAB COc1ccc([C@H]2Nc3ccccc3-c3nc(=O)c(-c4ccc(C(C)C)cc4)nn32)cc1OC 101459169 UEIPOKYLVRMRHJ-VWLOTQADSA-N 454.530 5.085 0 40 JKAB Cc1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)o2)c(Br)c1 106680668 RKGZXHYIVFMROA-NDENLUEZSA-N 454.345 6.254 0 40 JKAB Cc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1Cl 106937654 OUIDJRKEZKZSPB-SLSDLSHTSA-N 482.367 5.936 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1 106970827 CCIHFYHDLAPELK-UHFFFAOYSA-N 457.184 7.500 0 40 JKAB Clc1ccccc1COc1ccc(Br)cc1CNc1ccc(Br)cc1 107026938 YLUYHNCQEVZNKJ-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB CCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 118913333 OWNHVLJNXHRURU-NXUCFJMCSA-N 457.743 8.143 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C 139153808 JMSQNBAFSKAXSW-UHFFFAOYSA-N 470.875 5.266 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 222447081 YJURFDAREIKJRD-NDEPHWFRSA-N 456.630 5.849 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 222630274 HSYSDYIMCPZYJJ-AREMUKBSSA-N 479.020 5.131 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)N21 222715852 QDKADQGGDWOSRE-LVXYXVKQSA-N 453.951 5.673 0 40 JKAB O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223062620 WVPSNISYERRTDN-GDLZYMKVSA-N 462.593 5.186 0 40 JKAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223263556 LJDUIADZABKMBG-RUZDIDTESA-N 464.993 5.015 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 223290383 YWYPEWDIUMLROQ-UFHPHHKVSA-N 472.629 5.237 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C(=O)NCCC(C)C)c2ccccc2)cc1 223565977 MCKBMSQTDCSLAJ-GDLZYMKVSA-N 472.629 5.560 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223599668 GDXYMBJCHIPABC-RUZDIDTESA-N 485.628 5.304 0 40 JKAB COCc1cccc(NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1 223762833 HEFACONDUWWSTQ-UHFFFAOYSA-N 486.593 5.481 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-c1nccs1 223886786 SHZYLLKUVNKOCF-DHIUTWEWSA-N 474.659 5.189 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)ccc1Cl 223909077 AGCVDDKWLVVBPG-FTJBHMTQSA-N 488.060 6.077 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)c1 224246385 CMPFDXXOCXZRTQ-WUFINQPMSA-N 460.606 6.511 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)cc1 224296883 DMRRQFSGFJSISF-FTJBHMTQSA-N 471.651 6.928 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 224314742 REHCSNXDVZAIHL-DEOSSOPVSA-N 471.041 5.510 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 224384690 RVQQNMGMEYPPRA-SFHVURJKSA-N 493.475 5.859 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224397971 FTKLBCWNHHXCAI-LJAQVGFWSA-N 486.631 6.214 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 224425443 PMIUSNOEJKTVSY-AREMUKBSSA-N 492.660 5.614 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC 224491154 JXIPUSMHZURJLX-OAQYLSRUSA-N 493.431 5.247 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)cc2)S(C)(=O)=O)c1 224650561 KJIMDBPYYFCAPV-UHFFFAOYSA-N 498.604 6.421 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)ccc1F 224896742 CSWJQUOIZZNWMX-UIOOFZCWSA-N 462.638 6.630 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2C)c1 224911818 YMBMNVKJDFPZTC-UHFFFAOYSA-N 463.603 5.265 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)o1 224917425 XCIRMUONRNXVTO-JWQCQUIFSA-N 487.556 5.753 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 225036296 DISSZNMADRRTNX-UHFFFAOYSA-N 495.782 5.164 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 225343513 XVMNESRZUIOEHX-IAGOWNOFSA-N 451.394 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 225586508 ZBXNWBRPZPUHJB-YWZLYKJASA-N 485.839 5.748 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225665026 DLNAOVUPQODXLX-AOMKIAJQSA-N 499.479 6.088 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 225740643 USWIUYNZMSYFHJ-FOIQADDNSA-N 485.839 5.748 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225742314 BQUQZYNYJNFXFL-UUOWRZLLSA-N 493.475 6.218 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225746742 BKEBKISGFNKRSE-MUUNZHRXSA-N 488.697 5.641 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 225751962 WRVCYGMEBDZIPR-YKSBVNFPSA-N 456.652 5.208 0 40 JKAB Cc1ccccc1-c1nc2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2n1 254843138 APYWKBHDADWHDN-UHFFFAOYSA-N 495.995 5.180 0 40 JKAB CC(C)CCC[C@]1(C)Oc2ccc(O)cc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 257238736 HMHQAAVMTPNNHC-LLGBQNBKSA-N 473.654 6.465 0 40 JKAB Cc1cc(OCCc2nc([C@H]3CCCN3C(=O)CCc3ccccc3)ccc2C(=O)O)ccc1Cl 257256270 KKTZBMPIOVKZSF-AREMUKBSSA-N 493.003 5.659 0 40 JKAB CC(C)c1cc(-c2cc(N[C@@H](C)CCc3ccccc3)nc(N)n2)n(-c2ccc(Cl)cc2)n1 257268807 MNGYRJXPDVVBPB-SFHVURJKSA-N 461.013 6.122 0 40 JKAB CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)n1 257277575 NYMZILYNDLAVMZ-UHFFFAOYSA-N 460.961 6.796 0 40 JKAB Clc1cc(NCc2ccc(OCc3ccccc3)c(Br)c2)ccc1Br 408559509 ZZJMKDUZQNVZBS-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 408560550 KIEXKHCBZKISKN-UHFFFAOYSA-N 457.386 5.597 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2F)cc1NC(=O)c1ccc(Cl)cc1Cl 408560863 QMIVFDXPEBMHGX-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB COc1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1 408582300 MUGIIXHURLGQPU-UHFFFAOYSA-N 498.324 5.664 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1)N1CCCCC1 408586127 AJBKCZUSRDPLKS-UHFFFAOYSA-N 451.548 5.298 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)cc1)c1ccc(Cl)c(Cl)c1 408591950 MMPXWAGAXMKZLH-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408597623 ZRAKDTZGDGRYBV-UHFFFAOYSA-N 487.021 5.592 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncn(-c3ccccc3)n2)sc2c1CC[C@@H](C(C)(C)C)C2 408599898 NXCKOOJCEMHPQQ-MRXNPFEDSA-N 498.674 5.387 0 40 JKAB O=C(O)c1cccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)c1 408602877 BDPOVTNPCRRLGN-UHFFFAOYSA-N 481.173 6.645 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 408625419 UWFDEYKCBAMTGW-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3)cc2)c1 408647152 WLOSOPXETPWHRC-INIZCTEOSA-N 455.341 6.086 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 408669090 WGERVOFARMUFRO-FZOAFFARSA-N 465.590 5.662 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1C 408694474 IDUAMXLGJGFLIQ-SFHVURJKSA-N 472.994 5.472 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(Cl)cc2)cc1Cl 408696429 BHPNKKKDDAENQE-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB CCC(=O)Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1OC 408697078 HDNMKHSPYZUNPL-UHFFFAOYSA-N 460.939 5.290 0 40 JKAB Cc1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1C 408704209 LAEOWXCTPUBDMA-RUZDIDTESA-N 450.991 5.983 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408705104 YDHHNCANNVUSOG-VWLOTQADSA-N 482.989 5.384 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c(Br)cc1OC(C)C 408902194 LQMSGCZINYBDDR-YBFXNURJSA-N 462.365 5.876 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccc(C)cc1 408902286 GZENWSKAPWVIPQ-UCQKPKSFSA-N 476.985 5.396 0 40 JKAB COc1ccc(OC)c(/C=C2\N=C(c3sc4cc(Cl)cc(Cl)c4c3Cl)OC2=O)c1 408969245 KAFIAKCKRDIVCE-MLPAPPSSSA-N 468.745 6.223 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 409004747 QRCCTWVVGMCJSP-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 409008385 XSPBLZSPPPYSFO-UHFFFAOYSA-N 457.861 5.360 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)c1 409087708 JNGJYWWEPPLIRP-UHFFFAOYSA-N 466.969 6.074 0 40 JKAB Cc1ccc(COc2ccccc2[C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1 409113838 JCTQRTSQHIWCOE-VWLOTQADSA-N 469.537 5.640 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C(=O)N1CC1CCCCC1 409128909 HCYSBKNIWIHZQG-WGOQTCKBSA-N 475.585 7.175 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2Cl)cc1 409131344 IYWPIUXMMJZGAS-LPYMAVHISA-N 490.452 7.497 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409145050 PTMRORXTTLEHIP-OAQYLSRUSA-N 486.041 5.118 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4c(C)cccc4C)C3=O)o2)cc1 409160817 XIFITEBJURULJY-FYJGNVAPSA-N 490.537 5.025 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)O[C@@H](C(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 409181022 YNHPVVFJNZIOCA-MUUNZHRXSA-N 486.951 6.709 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 409189052 HYBLYZQDQBTKAV-TWSKGESGSA-N 473.912 5.620 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409211859 OWOQFMXLSHKLGR-FYJGNVAPSA-N 489.977 5.307 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C1=O 409215832 BNQCPNAYPNKXEZ-DEDYPNTBSA-N 459.951 5.299 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)cc(Br)c1OCC(=O)Nc1ccccc1 409259109 XNLKQZFYLFIYBK-UHFFFAOYSA-N 489.797 6.131 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1C 409340781 BDUCTTYNFMYOBO-OEAKJJBVSA-N 492.984 6.215 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OC(F)F 409355038 BHVSETXJUMQPPP-MFOYZWKCSA-N 482.892 5.015 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O)N1CCCCC1 409375063 DXYNFYPKRKHHSD-ZHZULCJRSA-N 473.019 5.540 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(Cl)ccc2OCC(=O)O)cc1-c1ccc(Cl)cc1 585265101 UYYNYGZXTZVTEE-UHFFFAOYSA-N 483.351 6.044 0 40 JKAB Cn1ccnc1COc1ccc(CN2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 585270718 PKDAVGJREOEPQH-RUZDIDTESA-N 490.431 5.102 0 40 JKAB CN1CCCCCCCN(C(=O)c2cccc(N(C)C)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584692 UXEDJMLLGLJAPU-IAPPQJPRSA-N 491.676 5.621 0 40 JKAB CCOc1ccccc1C(=O)N1CCCCCCCCN(C(=O)CC(C)C)c2ccccc2C1 643588186 DJLMOVBHTZHXCJ-UHFFFAOYSA-N 464.650 6.461 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@@H](c4cccc(Cc5ccc(F)cc5)n4)C3)CCOCC2)cc1 2037846436 XLJKCXYKSJUKKW-XMMPIXPASA-N 472.604 5.574 0 40 JKAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cccc(I)c1 706199 ACEDTMKUVHJKLI-UHFFFAOYSA-N 455.255 5.055 0 40 JKAB Cc1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)cc3C2=O)c1C 952521 RXOAWYNERKEIQE-UHFFFAOYSA-N 497.334 5.206 0 40 JKAB Cc1ccc([C@H](CCNC(=O)C[C@H](c2ccccc2)[C@@H]2CCOCC2(C)C)c2ccco2)cc1 1321391 DYVFNSJWOYKOKU-VJGNERBWSA-N 459.630 6.463 0 40 JKAB biogenic COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2cccs2)cc1 1333484 GAOFESGOOKWEGQ-HSZRJFAPSA-N 452.576 5.182 0 40 JKAB c1ccc(CNc2nc(NCc3ccccc3)c3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1 1600320 GTURIFWFPBYLGC-UHFFFAOYSA-N 494.602 6.978 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2c1cc(NS(=O)(=O)c1ccc(C)cc1C)c1ccccc12 1773924 SAAWJTHLBSHRFG-UHFFFAOYSA-N 499.588 6.847 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 2056959 LSFNAWVRYMFJBA-UHFFFAOYSA-N 463.773 6.941 0 40 JKAB COc1ccc(-c2c(C)c3c(n2Cc2ccccc2)[C@H](c2ccc(C)cc2)Oc2ccccc2-3)cc1 2066401 MDEATHSJIHDMFJ-XIFFEERXSA-N 471.600 7.978 0 40 JKAB Cc1ccc(C(C)C)c(OC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cccc23)c1 2078934 GJEKWQPWCFCPOH-UHFFFAOYSA-N 474.398 7.624 0 40 JKAB CCOC(=S)SCC(=O)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31 2141233 YDVNBUCQOFIRBN-QFIPXVFZSA-N 456.677 5.963 0 40 JKAB Cn1c(COc2ccc(C3CCCCC3)cc2)nnc1SCC(=O)c1ccc(-c2ccccc2)cc1 2170874 YKCFWDNJEKNIGG-UHFFFAOYSA-N 497.664 7.084 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1-c1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2 2298764 HPAUTNGXXOXTIY-UHFFFAOYSA-N 488.697 7.339 0 40 JKAB CC(C)Oc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1 2412280 IJLWTAHQTWGFSK-LJQANCHMSA-N 452.919 5.440 0 40 JKAB COc1ccc(N2C(=O)[C@H](Oc3ccc(Cl)cc3Cl)[C@@H]2c2ccc3c(c2)OCO3)cc1 2582125 YRNLFQGQUVCRGF-FCHUYYIVSA-N 458.297 5.266 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@@H]2C)c(Cl)c1 2622964 UMMDEYFFANXFJQ-OXJNMPFZSA-N 456.015 5.784 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)c1 2623972 IHHPJDYEUROBKL-UHFFFAOYSA-N 477.611 5.057 0 40 JKAB COc1ccc(C(=O)c2c(-c3cccc(OC)c3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)cc1 2653528 KGHVAOAQBUCXKA-UHFFFAOYSA-N 490.603 6.968 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)N(C)c4ccccc4)n2)Cc2cccc(C)c2O3)cc1 2716026 QITUJWJAPPNTDA-UHFFFAOYSA-N 497.620 6.302 0 40 JKAB CCC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4cccc(C)c4)nc4ccccc34)c2C(N)=O)C1 2740552 VPDJMAIIBSAGPX-SFHVURJKSA-N 483.637 6.528 0 40 JKAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 2752468 WOLQOTZCDNOUII-UHFFFAOYSA-N 465.962 7.132 0 40 JKAB COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1c(-c2ccccc2Cl)noc1C 2767727 NNTSMOLRTVXTPK-UHFFFAOYSA-N 466.946 6.379 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)cc4)cc3N2)cc1OC 3011065 VRVLOZOBJVDPJV-JXFKEZNVSA-N 460.456 5.121 0 40 JKAB O=C(Cc1sc(-c2ccccc2Cl)nc1-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 3047519 AMPAYOQNHREGRX-UHFFFAOYSA-N 488.918 7.210 0 40 JKAB COc1cccc(Oc2coc3cc(OC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)ccc3c2=O)c1 3195290 FYFOCAYPRLPINV-OAQYLSRUSA-N 497.544 5.439 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1CCc1ccccc1 3252419 BJONCYRUFIXRRA-HXUWFJFHSA-N 490.698 6.417 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1sc2c(Cl)c(OC)ccc2c1Cl 3286468 HECKTRSEHACURZ-UHFFFAOYSA-N 474.749 5.674 0 40 JKAB Cc1ccc(NC(=O)COC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)cc1Cl 3324062 HNKLIKWEDHCHKG-CIAFOILYSA-N 458.316 6.163 0 40 JKAB Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2)n1 3352938 NYWZZSGEJQPIFF-UHFFFAOYSA-N 488.158 5.293 0 40 JKAB COc1cccc(-c2nnc(SCc3c(F)cccc3Cl)n2-c2ccc(Cl)cc2)c1 3364554 GCBAGBODPXDGED-UHFFFAOYSA-N 460.361 6.681 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)c3ccccc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 3435818 MLCSXKOEKZTHTB-HXUWFJFHSA-N 457.643 7.484 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 3469636 YZBXAIRGXJBDHK-UHFFFAOYSA-N 459.785 7.690 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1 4123013 LAJJQQLXKMHKOS-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB CCCOC(=O)c1cc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)ccc1Cl 5946728 DOFUFZZPISBCMH-UHFFFAOYSA-N 477.742 5.075 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2cc(C)ccc2C)CC1=O 8606508 RFJBQDLSPKQFMX-DEOSSOPVSA-N 497.639 6.432 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)c3c[nH]c4ccccc34)nnc2[C@@H](C)N2CCCCC2)cc1 8720417 WLKUTJXIGSRYSL-RTBURBONSA-N 489.645 5.668 0 40 JKAB Cc1ccc(C)c(OCCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 8756032 SNHZYCWFASCMTF-QFIPXVFZSA-N 471.576 6.172 0 40 JKAB Cc1cc(Oc2coc3cc(OC[C@@H](O)CN4CCCCC4)ccc3c2=O)cc(C)c1Cl 8763877 GCHXUELHYMUYPT-SFHVURJKSA-N 457.954 5.081 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](C)Cc4c[nH]c5ccccc45)c(C)c3cc2c1C 8764397 DHWNNWBDNHYVOP-AWEZNQCLSA-N 456.542 5.544 0 40 JKAB biogenic Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2)c(C)c1 8766978 KFHCYKIBCBEVSA-KRWDZBQOSA-N 469.632 5.100 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)ccc3o2)c1 8831158 YNTDSIPPLUTHST-BJMVGYQFSA-N 461.974 6.291 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nnc(C4CC4)n3-c3ccccc3)n2)cc1 8901782 KAYHDYAPQSHMOW-UHFFFAOYSA-N 463.588 5.008 0 40 JKAB Cn1c(S[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)nnc1C1CC1 9166554 DPEVXBAZMAHIJH-QGZVFWFLSA-N 466.916 5.837 0 40 JKAB CCOc1ccc2cc([C@@H]3CC(c4ccccc4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1 9186714 AFWBWRSPDRDZQD-VWLOTQADSA-N 492.000 5.827 0 40 JKAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N(Cc1ccccc1)c1ccccc1 9341602 QXKPJZNMNBKRBV-SIKLNZKXSA-N 466.463 5.983 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)c(OC)c1 9345917 YRVWQWKRUAXJQE-RPBOFIJWSA-N 472.932 5.161 0 40 JKAB CSc1nc2ccc(NC(=S)NC(=O)c3ccc(C(=O)c4ccccc4)cc3)cc2s1 9368805 GFFWBFWPCQPFDE-UHFFFAOYSA-N 463.609 5.376 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)Nc1ccc(F)cc1F 9394639 ZICLJVRADYEFCV-UHFFFAOYSA-N 471.554 5.142 0 40 JKAB COc1ccc(CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccc(C)cc3)[nH]c3ccccc23)cc1 9426272 KOMKFBXOOHEXJR-PMERELPUSA-N 458.561 6.897 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 9441485 DEPDLNKBZMMKBA-HXUWFJFHSA-N 459.399 5.371 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1 9442687 BOKHTTZTXFJBND-HZPDHXFCSA-N 475.540 5.230 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1 9454338 SYDQJPRGIOPDIL-RJWJPKLOSA-N 463.986 6.478 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)Sc2nnc3n(-c4ccc(C)cc4)c(=O)c4ccccc4n23)cc1 9499147 PZUSRJNOBIPWHG-GOSISDBHSA-N 454.555 5.014 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)c1 9749920 XSPWOQRTWYRAIR-UHFFFAOYSA-N 461.568 5.292 0 40 JKAB COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OCc1cccc2ccccc12 9763260 IKCSZBXAVRLVGO-UHFFFAOYSA-N 470.529 5.082 0 40 JKAB COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2ccc(OCc3c(C)noc3C)c(OC)c2)c(OC)c1 9783500 NOXVGJMELPSMDW-JEAXJQIYSA-N 492.572 5.273 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(C)c(C)c2)cc1 9834238 MJUGVGAQLGNYTE-UHFFFAOYSA-N 469.566 5.788 0 40 JKAB COc1cc(C(=O)NC2CCN(C(C)C)CC2)ccc1OCc1ccc(Cl)cc1Cl 9884885 IGEGEXITIIOHTE-UHFFFAOYSA-N 451.394 5.184 0 40 JKAB COc1cccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(Br)cc4)c3n2)c1 9934565 WIBDRNRLLGUJQK-UHFFFAOYSA-N 462.269 6.186 0 40 JKAB O=C(CCc1nc(-c2ccsc2)no1)NCc1ccc(-c2ccc(Br)cc2)o1 9949873 USZCAYBCTKPOEE-UHFFFAOYSA-N 458.337 5.070 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2C[C@H]2CCCO2)c1 10058892 RDNJDUIDBOARGL-WHLCRQNOSA-N 468.553 5.576 0 40 JKAB Cc1cccc(-n2nc3c(c2NC(=O)C(c2ccccc2)c2ccccc2)C[S@@](=O)C3)c1C 11726350 MYEMESVRYNPWJP-XIFFEERXSA-N 455.583 5.022 0 40 JKAB COc1cc(C(=O)Nc2c(-c3cc(=O)oc4cc(C)c(C)cc34)oc3ccccc23)cc(OC)c1OC 11865169 XVZOYGHYLWVKRE-UHFFFAOYSA-N 499.519 6.101 0 40 JKAB biogenic O=C(c1ccccc1)N1c2ccccc2N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1 12376134 RSJHRRQTHKPYRK-HHHXNRCGSA-N 481.393 7.362 0 40 JKAB O=C(Nc1ccc(Oc2ccc(NC(=O)NC3CCCCC3)cc2)cc1)NC1CCCCC1 12403381 LWGDBQCDOSGAID-UHFFFAOYSA-N 450.583 6.387 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 12494104 BHXNYXMSKAALSY-QHHDCZSKSA-N 477.942 7.447 0 40 JKAB O=c1oc2ccccc2c(O)c1C(c1ccc(Cl)c(Cl)c1)c1c(O)c2ccccc2oc1=O 12561723 PDAOXCWNJDBJRX-UHFFFAOYSA-N 481.287 5.798 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc(-c2ccccc2)cc1 12593390 DYNZSTRTTCZWJC-SFHVURJKSA-N 455.587 5.312 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)cc12 12630690 ALFOSDFSVQUPSB-SBNSQYLKSA-N 487.591 6.749 0 40 JKAB Cc1ccccc1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2CC(=O)N(c1ccccc1)c1ccccc1 12643916 CGJKTSRAWOCHMR-NVCFSDIOSA-N 467.613 5.475 0 40 JKAB O=C(OCc1c(Cl)cccc1Cl)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 12661164 AYJJAGBNFLHXAR-PEZBUJJGSA-N 464.348 7.369 0 40 JKAB CCN(CC)CCCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)nc2ccccc2c1=O 12774191 IZLGGPTVJQQJTJ-MRXNPFEDSA-N 491.032 5.040 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N(C)Cc3ccc(Cl)cc3)CC2)c2ccccc12 12791935 ZJNPXLQNNLONBY-UHFFFAOYSA-N 450.966 5.013 0 40 JKAB O=C(CSc1nnc(COc2ccc(F)cc2)o1)N(Cc1ccc(F)cc1)C1CCCCC1 12809758 SHEDSXOZJSCTDD-UHFFFAOYSA-N 473.545 5.380 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nc(C(F)(F)F)nc3ccccc23)c2ccccc2)c1 12907529 HZCZNSFYJHWMFV-NRFANRHFSA-N 467.516 6.738 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3csc(N(C(C)=O)c4c(C)cccc4C)n3)C(=O)O2)cc1 12989215 GABVIJWYXUYJRM-BKUYFWCQSA-N 461.543 5.188 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)c2ccco2)cc1OC 13026300 WKUJECDANMCQIC-VWLOTQADSA-N 496.991 5.393 0 40 JKAB Cc1sc(NC(=O)c2sc3ccccc3c2Cl)nc1-c1ccc2c(c1)CCN2C(=O)C1CC1 13084316 KYGLTOVDTRUFRU-UHFFFAOYSA-N 494.041 6.538 0 40 JKAB COc1cc(-c2cs/c(=N\c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)cc(OC)c1OC 13098688 KEGRHLIEMHAAFY-AIUXHPFZSA-N 460.983 5.307 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1ccc(Cl)cn1 13117506 AHDPRLQVZMCTEJ-LBPRGKRZSA-N 464.378 5.013 0 40 JKAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CN3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 13128868 PCSXDLZSQZIRJZ-AREMUKBSSA-N 462.619 5.024 0 40 JKAB COc1ccc(N(CCC(=O)Nc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C)c(C)c2)cc1 13131794 VFZZKKMGBWWCPK-UHFFFAOYSA-N 494.657 5.834 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nnc2-c2cccc(OC)c2)cc1 13141980 UDUNYUWHHDTTHY-UHFFFAOYSA-N 484.581 5.798 0 40 JKAB Cc1cc2cc(CN(Cc3ccc(F)cc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C 13498841 UMWGRPBNYGZLHF-VWLOTQADSA-N 490.627 5.425 0 40 JKAB Cc1cc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498878 ZFXVMJABUFAGKQ-AREMUKBSSA-N 476.669 5.779 0 40 JKAB Cc1ccc2cc(CN(C3CCCC3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1C 13499140 WYZRYEZFGLDZLF-AREMUKBSSA-N 476.669 5.779 0 40 JKAB Fc1ccc(CN(Cc2ccccc2)[C@@H](c2ccccn2)c2nnnn2C2CCCCC2)cc1 13561905 KRPOVTPZCORKAQ-SANMLTNESA-N 456.569 5.504 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc(-c3cccs3)c(-c3cccs3)n2)c1 13566454 ZTHRCXCNXNGWNY-UHFFFAOYSA-N 455.586 5.321 0 40 JKAB COc1ccc(Cl)cc1C(=O)CSc1nnc(-c2sccc2C)c(-c2sccc2C)n1 13566488 QFNAOQMZVPIDTP-UHFFFAOYSA-N 488.059 6.582 0 40 JKAB CC[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716399 ZRAFOYBVJGHFQE-GOSISDBHSA-N 462.921 5.159 0 40 JKAB CC(C)(C)c1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 13777489 MEHNVWVGHSGVRX-SGNDLWITSA-N 460.961 5.689 0 40 JKAB Cc1ccccc1C(=O)NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14270457 CIHZUHYOHYNKAY-UHFFFAOYSA-N 472.422 6.705 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 14401311 GZAMDDQAUFPVGY-MRXNPFEDSA-N 478.492 5.221 0 40 JKAB CCCCn1nc(C)c(NC(=O)c2ccc(NC(=O)c3cc(Cl)ccc3OC)cc2)c1C 14405240 ZMKMLDAUHICGPU-UHFFFAOYSA-N 454.958 5.467 0 40 JKAB CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)C1CCCCC1 15980879 ZHHDUOUXRMSGNB-UHFFFAOYSA-N 480.037 5.952 0 40 JKAB Cc1ccc2c(c1)c1c3n2CCN(c2nc(-c4ccc(Cl)cc4Cl)cs2)[C@H]3CCC1 16348275 JNCDJZSDSDDIFZ-QFIPXVFZSA-N 454.426 7.278 0 40 JKAB Clc1ccc(N2C(c3ccccc3)=NN(c3ccccc3)[C@@H]2c2ccc3c(c2)OCO3)cc1Cl 19117361 YGOZIAIOHWWTJO-HHHXNRCGSA-N 488.374 7.109 0 40 JKAB COc1ccc(CN2CCCN(Cc3ccc(OC)cc3OC)C2c2ccccc2)c(OC)c1 19326084 QKZAQUDPOJYHEO-UHFFFAOYSA-N 462.590 5.128 0 40 JKAB O=C1/C(=C/NC[C@H](c2ccco2)N2CCCCCC2)c2ccccc2C(=O)N1c1ccccc1 19820059 FHEUVLJUAKDWOG-FLXPQLCOSA-N 455.558 5.014 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)C2CCCCC2)c(C)c1 20013476 HYUSVXGBWBMYQD-VWLOTQADSA-N 468.663 5.129 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1 20016558 KXGPMYSBXKTOCY-CQSZACIVSA-N 494.457 5.072 0 40 JKAB Cc1nc(SCC(=O)Nc2nsc(-c3ccccc3C)n2)c2c3c(sc2n1)CCCC3 20059923 NZRALUKXXRDRKM-UHFFFAOYSA-N 467.645 5.436 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccc(C)c(C)c2)cc1 20106317 WEZGTTVWYLNRSC-HHHXNRCGSA-N 478.658 5.711 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2 20365819 RECKVPAETMWZAV-UHFFFAOYSA-N 475.298 5.268 0 40 JKAB Cn1c(SCc2csc(C34CC5CC(CC(C5)C3)C4)n2)nnc1-c1ccc(Cl)cc1 20427853 ZBNWRSOHBUMEDG-UHFFFAOYSA-N 457.068 6.352 0 40 JKAB COc1cccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(OC)c(C)c4)ccc3s2)c1 20448033 CYXMGQFIJWXOLU-UHFFFAOYSA-N 496.610 5.304 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 20460131 MZHLCKOYVPWHRI-HRFSGMKKSA-N 452.554 6.127 0 40 JKAB COc1ccc(S[C@H](C)C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1OC 20462282 UCZYKXNRMFQQSF-QGZVFWFLSA-N 455.551 5.219 0 40 JKAB COc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1Cl 22073700 NCBJICALJSZETG-UHFFFAOYSA-N 490.869 6.749 0 40 JKAB CCOc1cc(CN[C@@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22074197 UNSLPCUUPXODCX-INIZCTEOSA-N 464.820 7.475 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cc(Cl)ccc1OCc1ccccc1Cl 22111073 GZNLXSJLTUENDZ-UHFFFAOYSA-N 487.412 6.246 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N[C@H]2CCCC[C@H]2NC(=O)COc2cc(C)ccc2C(C)C)c1 22754130 IHUHUHFOTKKZHW-WMPKNSHKSA-N 494.676 5.552 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@@H]1CCCO1)c1nc2c(C)ccc(C)c2s1 22889801 ODRKAOOAVPAHOK-KRWDZBQOSA-N 482.005 6.356 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C)C2 23153847 SQMVMXFJPYHIQO-UHFFFAOYSA-N 485.634 6.427 0 40 JKAB CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O)C(c1ccccc1)c1ccccc1 24754983 AWHSUEZCVVTUGD-SANMLTNESA-N 496.394 5.008 0 40 JKAB CCCC[C@H](CC)c1nnc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)s1 28227258 MDMUSVLDQRPPKH-LBPRGKRZSA-N 452.378 5.075 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)cc1 30848704 VUCZSQPQVGQZFQ-UHFFFAOYSA-N 458.583 6.190 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 32073421 XFDSDLVOTWGJTD-IZZNHLLZSA-N 459.977 5.354 0 40 JKAB Cc1cc(NC(=O)c2ccccc2I)ccc1NC(=O)c1cc2ccccc2o1 32112052 RXKVPBIJHVPNHP-UHFFFAOYSA-N 496.304 5.850 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)c(Cl)c1 32116711 TUXCJKYOCSADAZ-UHFFFAOYSA-N 478.593 5.006 0 40 JKAB COc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)c5cccc(F)c5)cc4)cn3)n2)cc1 32974731 VDNCIPQOYIKGEW-UHFFFAOYSA-N 469.476 5.048 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)N1c2ccccc2Sc2ccccc21 33671832 RAGSXADNDFADFI-UHFFFAOYSA-N 496.411 6.421 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 33679133 FVGODPJEYOSJFA-YQEITJDWSA-N 476.407 7.822 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 38754703 HIKKKXRPRCRGJU-VWLOTQADSA-N 466.603 5.517 0 40 JKAB COc1ccccc1CN(Cc1cccs1)C(=O)c1cc(C)nc2c1nc1n2CCCCC1 40052379 YIEWVLLQWOZZLS-UHFFFAOYSA-N 460.603 5.379 0 40 JKAB CCOc1ccccc1CN(CCCn1ccnc1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 40103234 AJFSXIPDACHLRE-UHFFFAOYSA-N 478.927 5.661 0 40 JKAB CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N[C@H](c3nc(-c4ccccc4)no3)C(C)C)cc2)cc1 48290862 HNKAJFKZASTEEA-DEOSSOPVSA-N 490.585 5.038 0 40 JKAB CC(C)c1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c1 57424972 RCYGJNJMJMQJAZ-UHFFFAOYSA-N 467.591 5.500 0 40 JKAB CCN(C(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)c1ccccc1 57486954 OMDPFIXSYCSWIN-UHFFFAOYSA-N 456.424 5.157 0 40 JKAB O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1ccc([N+](=O)[O-])cc1Cl 59365667 JURZBXIXTGIBPU-UHFFFAOYSA-N 483.736 6.004 0 40 JKAB O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 59559032 CAYFSECPTPEHQU-XNTDXEJSSA-N 491.060 5.189 0 40 JKAB C[C@@H](NC(=O)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1)c1ccccc1 71326397 JVRGAWDHGMZTST-GOSISDBHSA-N 487.991 5.546 0 40 JKAB CC(C)c1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(Cl)cc3)no2)cc1 96322920 KACGKIKNRGDFTE-UHFFFAOYSA-N 474.007 6.067 0 40 JKAB C[C@H](C(=O)Nc1ccc(I)cc1F)c1cccc(C(=O)c2ccccc2)c1 98073108 MXPWWVZFFFBOGM-AWEZNQCLSA-N 473.285 5.404 0 40 JKAB CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@@H]13 100576551 FYZFYVOGEUZQNZ-OWAVCOQESA-N 491.628 5.407 0 40 JKAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 100880473 SCDMWIVARPGQQM-FKBYEOEOSA-N 497.776 5.462 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CC3)cc1 103083220 OBCYPVYWGZDXDU-AJNNJPABSA-N 496.632 7.092 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 214808983 WAFNNRZFTWDGDP-DJKKODMXSA-N 499.202 7.797 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 222755603 TYFMZNIFNRTTNQ-OAQYLSRUSA-N 467.462 5.808 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2O1 223307246 PAYOCORIOSIRKK-VWLOTQADSA-N 492.641 5.633 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 223317140 CHEHKRPKNZDVON-NRFANRHFSA-N 481.489 6.198 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 223330273 IWCQBVJUWPKEGQ-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 223399419 CNLVTJPWLJDRFZ-SANMLTNESA-N 463.021 5.276 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(=O)(=O)c2ccccc2)cc1Cl 223519180 GEDMEVKWULIARM-UHFFFAOYSA-N 491.012 5.734 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223603278 CGBNHEVCJKRRHI-CUNXSJBXSA-N 477.048 5.827 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 223652793 ZRIQOUHYTVDLRQ-FNZWTVRRSA-N 497.010 5.413 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)cc1 223790237 XKDLTJJDMPFENA-UIOOFZCWSA-N 470.598 5.457 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223819825 RZWKNOPWCDOHBI-GOSISDBHSA-N 477.432 5.629 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)c1 224250632 OJLXXRKOEQLZDV-DQEYMECFSA-N 469.566 5.834 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)cc1 224296920 DMRRQFSGFJSISF-IZZNHLLZSA-N 471.651 6.928 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 224312867 XJCWFCQHCVQCBG-NRFANRHFSA-N 463.405 5.238 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)C 224328246 BSPVNJSBKZJQEI-MHZLTWQESA-N 490.619 5.494 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)cc1 224347251 JPSHRXRBBRDCRN-LOSJGSFVSA-N 492.069 7.219 0 40 JKAB COc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224349002 JPOQEGLYJBVGFS-AREMUKBSSA-N 493.047 5.446 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 224418898 TZBOPCNMRWTQBS-RPWUZVMVSA-N 473.529 5.444 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccccc1Cl 224483284 VEJNHRHXEHMMGR-UHFFFAOYSA-N 473.956 7.362 0 40 JKAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 224567004 JWXHRZOFWWJOLA-UHFFFAOYSA-N 450.347 5.747 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224752718 QNQFYERHPIOWIJ-FQEVSTJZSA-N 456.627 5.234 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224789319 BONQRJOKXARCDI-UHFFFAOYSA-N 472.994 5.038 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224817613 NLBANPVMSPBIPE-NDEPHWFRSA-N 454.614 5.236 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224818316 UPADJWOAHRMCNZ-NDEPHWFRSA-N 488.697 5.701 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224839767 YNPAEKHDPNIVAZ-MUUNZHRXSA-N 486.656 5.464 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224868715 WNBRZOVVINUMBA-SANMLTNESA-N 479.020 5.056 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)N1CCCCCC1 224879696 JMBBIHASJRHHIZ-UHFFFAOYSA-N 488.553 5.124 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)c1 224881885 TULMGPQOHZVSDY-GOTSBHOMSA-N 491.956 5.576 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224896729 HFSKVYDSKATEMS-SFHVURJKSA-N 491.459 5.801 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1Cl 224965877 VMWFNUOAEZHZQV-ZEQRLZLVSA-N 478.980 5.851 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 225062826 UWMDDNFFXQKBQS-VWLOTQADSA-N 483.439 5.701 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 225082676 YEPLLEIKQHCWCL-AREMUKBSSA-N 497.466 6.009 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br 225124477 NDSOLYDNSLSNIS-HXUWFJFHSA-N 495.845 5.123 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225128301 YJIRBWGISZBMCC-ROUUACIJSA-N 481.489 5.867 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225146021 OYEFRSSUGUKBKK-HXUWFJFHSA-N 455.042 5.701 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 225165870 HYTSFDLXMWAPCP-QFIPXVFZSA-N 465.034 5.354 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 225176546 YWMQLWJKZPTYAS-BWAHOGKJSA-N 469.566 5.152 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 225267193 BFXOOMHRQVUBPZ-RUZDIDTESA-N 489.487 6.409 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1 225352225 IZZBQBQKYJCDBB-VSGBNLITSA-N 498.652 6.235 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)CCc2ccc(Cl)cc2Cl)cc1 225379412 XFGAEZYJEKPORA-UHFFFAOYSA-N 450.749 7.019 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225633518 WCVDNGKXBXWOGZ-HHHXNRCGSA-N 491.075 5.956 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 225684968 CONJSIDWNDRZJB-WZONZLPQSA-N 479.448 5.711 0 40 JKAB CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c2ccccc12 225780484 PBYRMQGNWGBYIN-UHFFFAOYSA-N 458.385 6.622 0 40 JKAB O=C(c1ccc(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)cc1)N1CCCCC1 225871212 WPZWSJJSQMVRLY-UHFFFAOYSA-N 470.082 6.198 0 40 JKAB O=C(O)c1ccc2nc(-c3cc(Br)ccc3OCc3ccccc3Cl)[nH]c2c1 256027984 MWMIFYDAEAIAEG-UHFFFAOYSA-N 457.711 5.923 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H](c2ccc(C(C)C)oc2=O)[C@]1(C)CC3 256630715 HDMYAZKAEKOUTB-DOBWXREUSA-N 494.716 7.912 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)N(CCC(=O)O)CCc4ccccc4)ccc3O2)cc1 257235689 GYXQCNFYTJORNZ-YTTGMZPUSA-N 499.651 5.835 0 40 JKAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4sc(-c5cccnc5)nc4C)C3)o2)cc1 257243458 IHAYHDRAZDRBSQ-FQEVSTJZSA-N 474.586 5.121 0 40 JKAB Cc1nonc1COc1ccccc1C(=O)N1CCC[C@H]1c1cccc(Cc2ccccc2F)n1 257255947 KJMQXGDMIWCGEN-VWLOTQADSA-N 472.520 5.059 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21 257265473 LYUNUMYZHOBTKF-HOGKWAGMSA-N 457.611 5.993 0 40 JKAB C/C(=C\c1cc(Br)cc(Br)c1OC(=O)c1cccc(C)c1)[N+](=O)[O-] 408537910 XZNFFGBLTGJRBE-YRNVUSSQSA-N 455.102 5.377 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C(C)C)ccc2Cl)c1 408546216 CVNNBEFPMFXVJK-UHFFFAOYSA-N 471.022 6.442 0 40 JKAB Fc1ccc(COc2ccc3ccccc3c2CNc2ccc(Br)c(Cl)c2)cc1 408553787 BWMFYTBEBCUCII-UHFFFAOYSA-N 470.769 7.586 0 40 JKAB O=C1CS[C@@H](c2c(OCc3ccccc3Cl)ccc3ccccc23)N1c1ccc(Cl)cc1 408560602 ZWFIZAKIKBGFEN-SANMLTNESA-N 480.416 7.504 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 408607758 UQGGFGDNBXQNKF-NRFANRHFSA-N 473.381 5.747 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(Oc3ccccc3C)cc2)cc1OC 408621480 OEYIEJCLONUASV-UHFFFAOYSA-N 456.336 6.209 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)O)n[nH]1 408632872 UMTCHAMSOINQRZ-PDGQHHTCSA-N 474.380 5.317 0 40 JKAB O=C(O)/C(=C/c1cc(Cl)ccc1OCc1ccc(F)cc1)Sc1nc2ccccc2o1 408633812 MBLYLSQGXALAHZ-MTJSOVHGSA-N 455.894 6.417 0 40 JKAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408644225 SCFNNVTWAIFYQD-MRXNPFEDSA-N 499.792 6.195 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cc(Cl)ccc1O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408656391 MBICRDAZQRFFJO-TUUBTQOTSA-N 470.739 5.143 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 408667274 QAGKEZFKDHIJBY-YDIMBITNSA-N 467.562 5.108 0 40 JKAB Cc1cccc2c(C(=O)Nc3cccc(NC(=O)c4ccccc4)c3)cc(-c3ccccc3)nc12 408680532 HWYITGIBPFQMFG-UHFFFAOYSA-N 457.533 6.715 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408689566 YQCATLVSHPTLHR-UNEWFSDZSA-N 479.791 5.625 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408697822 JWTWCZVPWRTYAF-UHFFFAOYSA-N 475.738 6.594 0 40 JKAB O=C(CSCc1ccccc1Br)Nc1ccc(CSc2ccccc2)cc1 408924393 HXQDOEPFSQMXMT-UHFFFAOYSA-N 458.446 6.613 0 40 JKAB CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(-c2ccccc2)cc1 409003871 VREJYDWXJOMKDV-LJAQVGFWSA-N 462.593 6.265 0 40 JKAB CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)N(C)C1=S 409042050 XGHHTHKYONQGLB-YVLHZVERSA-N 455.794 5.646 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(Cl)c1OCc1ccc(F)cc1 409094369 DVAFVBQUWGTQHL-LSCVHKIXSA-N 477.841 6.578 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccc(Cl)cc2)cc1C 409112605 FIAWBWIPIXTYJB-UHFFFAOYSA-N 466.969 6.074 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(COc2ccc(Br)cc2)cc1 409176802 YDLHNLCSJNNIHA-UHFFFAOYSA-N 499.817 7.057 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)cc1Cl 409177305 DCPHDRVYZRJVBE-YDZHTSKRSA-N 492.984 5.902 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(Br)cc1 409264011 KCUPFEYKQSXCIH-UHFFFAOYSA-N 491.432 5.005 0 40 JKAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 409358286 KZXNDXROWQCTEY-UHFFFAOYSA-N 498.823 5.170 0 40 JKAB CC(C)CN1Cc2ccccc2CC2(CCN(C(=O)[C@H]3C[C@@H]3c3ccc(Cl)cc3)CC2)C1=O 585105810 PBCOWHITXIJGLE-RPBOFIJWSA-N 465.037 5.293 0 40 JKAB COc1ccccc1Cn1nc(-c2cc(CC(=O)O)ccc2OC)cc1-c1ccc(Cl)cc1 585263435 MCNMRJFKUHWBOW-UHFFFAOYSA-N 462.933 5.563 0 40 JKAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cc2c(C(F)(F)F)cc(O)nc2o1)OCCO3 641875748 FNENORKEERPKCX-CYBMUJFWSA-N 488.462 5.352 0 40 JKAB O=C1CN(C(=O)CCCn2cccn2)CCCCCOc2ccccc2Oc2ccc(Cl)cc2N1 643568395 RGVRTNUJHXBDRG-UHFFFAOYSA-N 496.995 5.139 0 40 JKAB O=C(c1cc(F)cc(F)c1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570577 JZOXVNCTYZXEGQ-UHFFFAOYSA-N 482.615 5.705 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(C)cc1 654457 YFWACUPTOOPUIE-UHFFFAOYSA-N 495.000 5.644 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(Cl)cc2)n1CC 687395 AXZVQBNCHOPWOX-INIZCTEOSA-N 486.041 5.044 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1 786299 WEQNMNNQUPVXOG-UHFFFAOYSA-N 458.587 5.214 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1cc(Cl)ccc1Cl 862954 PNJYARTXJCHTCP-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 866893 TUSCLPVPTKFANV-WBVHZDCISA-N 460.843 6.195 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n(C)c(=O)c2c1C 873100 FGSNMNTZOWCLGS-UHFFFAOYSA-N 461.918 5.015 0 40 JKAB COc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3ccccc3C)n2-c2ccccc2)cc1 925179 RQSFOTCNGQYBIL-IBGZPJMESA-N 474.586 5.283 0 40 JKAB O=C(CSc1nnc(-c2cccs2)o1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 928224 YPINRLUYYADQJM-UHFFFAOYSA-N 491.541 6.739 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375235 LTQPJEUANFEGPV-HSZRJFAPSA-N 462.598 5.023 0 40 JKAB CCOC(=O)c1ccccc1-c1csc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)n1 1389446 PNJRPFHGQJJNPI-UHFFFAOYSA-N 485.924 5.995 0 40 JKAB FC(F)(F)c1nn2c(c(-c3ccccc3)c(-c3ccccc3)c3ccccc32)c1C(F)(F)F 1557609 NQMYAAHKNKGOIB-UHFFFAOYSA-N 456.389 7.859 0 40 JKAB O=C(COc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)c1ccc(N2CCCC2)cc1 1893326 PAOSXFUZRINERE-UHFFFAOYSA-N 459.929 5.975 0 40 JKAB CCc1ccc([C@]2(C)CC(C)(C)N(C(=O)c3ccc(Cl)cc3Cl)c3ccccc32)cc1 2059661 FXWXFNQJPURWEE-MHZLTWQESA-N 452.425 7.691 0 40 JKAB O=C(N[C@H](OC[C@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccccc1Br 2136981 NHOWDDFUHDJVCH-MZMPZRCHSA-N 498.676 5.156 0 40 JKAB biogenic CCOC(=O)c1cnn(-c2cc(Oc3ccc(C)c(C)c3)nc(SC)n2)c1-c1ccccc1 2182938 IRPHFDYSDSJJBV-UHFFFAOYSA-N 460.559 5.637 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 2228501 XUBBWZUGTGYVPM-DOMZBBRYSA-N 461.296 6.164 0 40 JKAB C=CC(=O)Oc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc(C(C)(C)C)cc1C(C)(C)C 2270912 YAWUEHJFIADLOP-UHFFFAOYSA-N 464.690 8.341 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1 2620304 DBWHYQNCIJRXTL-SFHVURJKSA-N 450.567 6.359 0 40 JKAB O=c1[nH]c(CSc2ncnc3sc(-c4ccccc4)cc23)nc2scc(-c3cccs3)c12 2656836 AQYMSXRRSYYIKZ-UHFFFAOYSA-N 490.660 6.677 0 40 JKAB COc1ccccc1N(C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1nc2ccccc2s1 2660060 GKELWVHAAVLMEL-BUHFOSPRSA-N 476.554 5.709 0 40 JKAB COc1ccc(S(=O)(=O)c2c(Nc3cc(C)cc(C)c3)sc(C(=O)c3ccccc3)c2N)cc1 2692681 GMZWJTDFRBZRJF-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB CCc1c(-c2cccc(OC)c2)nn(Cc2c(F)cccc2Cl)c1-c1cccc(OC)c1 2733300 MUNGDAJUDFQGAW-UHFFFAOYSA-N 450.941 6.638 0 40 JKAB Cc1nn(CCCn2c(SCn3nc(C)c(Cl)c3C)nc3ccccc3c2=O)c(C)c1Cl 2733629 IKBFLCHXRMKJJM-UHFFFAOYSA-N 491.448 5.170 0 40 JKAB Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)c3C)nc2c1 2749085 KGKNEUQSDASGPY-UHFFFAOYSA-N 456.929 7.586 0 40 JKAB COc1ccc(CCNC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc1OC 2753970 NGTYLXHPWGZVRD-UHFFFAOYSA-N 491.385 5.654 0 40 JKAB CN(C)c1sc(C(=O)c2ccc(Br)cc2)cc1-c1ccc(Oc2ccccc2)cc1 3029385 KIVPPKANNRAUMO-UHFFFAOYSA-N 478.411 7.267 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cn(Cc2ccc(Cl)cc2Cl)c1=O 3041795 MHNULXKGPRDOEL-UHFFFAOYSA-N 475.681 6.128 0 40 JKAB O=C(Nc1cccc2ccccc12)c1cccc(OC(=S)Nc2cccc(Br)c2)c1 3079493 RZZVWOVRBYGLMV-UHFFFAOYSA-N 477.383 6.630 0 40 JKAB Cc1c(Sc2ccc(Cl)cc2)c2ccccn2c1C(=O)c1ccccc1Br 3169350 TUPVDPUNOCJKGY-UHFFFAOYSA-N 456.792 7.046 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)CCC(=O)c3ccc(Cl)cc3)ccc21 3243799 AOXYRLNSUQXZMN-UHFFFAOYSA-N 462.933 5.613 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(F)(F)F 3256674 CEUQZAOFJSHSLU-UHFFFAOYSA-N 483.368 5.658 0 40 JKAB FC(F)(F)c1cccc(CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)c1 3284220 ZFMKNJZSWDZFMG-UHFFFAOYSA-N 475.923 6.811 0 40 JKAB O=C(CCCSc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 3291807 SGOBRILHHSECFG-UHFFFAOYSA-N 490.657 5.065 0 40 JKAB COc1ccc(CNC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3-c2ccccc2)cc1OC 3330230 PVVJEJMIZBIFFF-UHFFFAOYSA-N 484.581 5.405 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Oc1cccc2cccnc12)c1ccccc1 3378742 SVURRFOGRVEZDN-JOCHJYFZSA-N 456.851 6.666 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3csc(N4CCCCC4)n3)nnc2-c2ccccc2)cc1C 3457013 NBLXOEGEGWPCQM-UHFFFAOYSA-N 489.670 5.973 0 40 JKAB Cc1ccc(Cl)cc1S(=O)(=O)Oc1c(Br)cc(Br)c2cccnc12 3670673 RHBVTMYZRNAKAV-UHFFFAOYSA-N 491.588 5.489 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1cccc(-n2cccc2)c1 4123035 IBLYWXPHRUSBCV-MHZLTWQESA-N 456.929 5.138 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccc(C)c(Cl)c4)sc3n2)cc1 6246323 OZSAWWCABZAXGK-UHFFFAOYSA-N 484.024 7.735 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)OC1CCCCC1 6474845 JQSHSSYRGQMFJH-UHFFFAOYSA-N 457.983 5.468 0 40 JKAB Brc1ccc(CNc2ccc(C3c4ccccc4Sc4ccccc43)cc2)cc1 6474973 FOOFFAHMVZTKCO-UHFFFAOYSA-N 458.424 7.706 0 40 JKAB CCOc1ccc([C@H]2CN3C(=O)c4c(ccc(OC)c4OC)[C@@H]3c3[nH]c4ccccc4c32)cc1OC 8790100 APDXECHAEWISLU-XHCCPWGMSA-N 484.552 5.283 0 40 JKAB biogenic COc1ccc(OC)c(-c2nc(C(=O)NCCc3cccc(F)c3)cc3c2[nH]c2ccccc23)c1 8790104 HFBRZYFKBOJHFU-UHFFFAOYSA-N 469.516 5.512 0 40 JKAB biogenic CCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)c1 8831143 LLFBWOORUXOQBT-UHFFFAOYSA-N 459.571 6.027 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1 8832161 LRMUUMIODLIWLK-UHFFFAOYSA-N 463.324 6.141 0 40 JKAB Cc1ccc(C)c(OCCn2c([C@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)c1 8871254 GIPRHAXVDSVIJC-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cccc(C(F)(F)F)c1)N(C(=O)C1CCCCC1)CC2 8878710 JHFIVIIIRDUOSW-QFIPXVFZSA-N 477.523 5.808 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)=NC2=O)cc1 8943657 CTZPWKFQGAOLKY-IRLDBZIGSA-N 492.988 5.419 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@@H](C)C(=O)NCCC(C)C)cc1 9095128 VBJVREAOCSMOMA-LGGPFLRQSA-N 479.624 6.239 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1 9101673 GVJQIHVDFWXOSL-HNNXBMFYSA-N 485.009 5.759 0 40 JKAB Cc1ccc(CSc2nc(-c3ccc(F)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116354 JGZSKSUEWDDWNY-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB COc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)c1 9159522 ZLQIFVYLDCNCCX-UHFFFAOYSA-N 454.570 5.990 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)c3)nc2c1 9187571 ZRTZMPXXCQWTHN-AWEZNQCLSA-N 498.435 7.442 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(C)c2)cc1Cl 9237192 MILJLMLPVTWIML-FGZHOGPDSA-N 492.004 5.313 0 40 JKAB CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238122 RUQAQYPLCUJWBY-FCHUYYIVSA-N 476.005 5.559 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3nc4ccccc4n32)cc1OC 9292489 KWUZFLRWASCZCL-CTNGQTDRSA-N 464.363 5.962 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1cc(Cl)ccc1Cl 9369722 CZTDEZMLZVJLSB-JOCHJYFZSA-N 484.452 6.616 0 40 JKAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@]3(c3ccccc3)C2=O)cc1 9427334 PAOUSIQTYVKBIL-PVTPYKNESA-N 476.532 5.068 0 40 JKAB COc1cccc2c1OC1(CCC(c3ccccc3)CC1)N1N=C(c3ccccc3Cl)C[C@@H]21 9462315 CLZBWRMKQUNWMJ-IJWOKDSUSA-N 458.989 6.946 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@H]3c2ccc(SC)cc2)cc1 9487436 BXZVKVIABSWGMI-RPBOFIJWSA-N 489.000 5.875 0 40 JKAB COc1ccc(-c2cc(NC(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)ccc2OC)cc1 9548495 KCBZAWNTYVAGJX-UHFFFAOYSA-N 499.493 5.015 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc(-c3cccs3)n2C2CC2)c2ccccc2)c1 9712242 OXAZCOOMOXUGDF-JOCHJYFZSA-N 474.611 6.016 0 40 JKAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)c4c(C)[nH]c5ccccc45)nnc23)cc1 9767553 CAXZTMPWUZSBET-UHFFFAOYSA-N 493.592 5.166 0 40 JKAB COc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)c1 9830021 KUIUPBKSSMPASC-UHFFFAOYSA-N 493.976 5.133 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 9850468 MXDZJDRWSCHCMJ-INIZCTEOSA-N 482.005 5.896 0 40 JKAB O=C(Nc1ccccc1)c1ccc(CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 9883453 XAFGJSCQZVQCOL-XMMPIXPASA-N 488.588 5.808 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 9968863 MLHLVLXRZOHQNQ-SANMLTNESA-N 497.085 5.777 0 40 JKAB COc1ccc([C@H]2CCCN2CC(=O)N2CCc3sccc3[C@@H]2c2cccs2)c(OC)c1 11455060 PNRVGKMHCGSUKM-CJFMBICVSA-N 468.644 5.138 0 40 JKAB CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccc(Cl)cc1Cl 12285268 BNUKHDBRPSAXHX-VPWUQYKFSA-N 469.412 6.987 0 40 JKAB C[C@@H]1S[C@H](c2ccc(Cl)cc2Cl)N(c2nc(-c3ccc(Cl)cc3Cl)cs2)C1=O 12338590 GDTGGKZRUXZYDL-NIVTXAMTSA-N 490.264 7.591 0 40 JKAB COc1ccc2c(c1)[C@]1(C(=O)N2)N(Cc2ccccc2)c2ccccc2-c2nc3ccccc3n21 12371432 SOVYXXXNAAQAQZ-LJAQVGFWSA-N 458.521 5.385 0 40 JKAB Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNc1ncnc2sc3c(c12)CCCC3 12372323 CGCVJJDUNDUCEC-UHFFFAOYSA-N 468.626 6.593 0 40 JKAB CCCCOc1ccc(C2=NNC(c3ccc(OC)cc3)=Nc3ccc(Br)cc32)cc1 12485176 CQHDBSFPTXRSMQ-UHFFFAOYSA-N 478.390 6.071 0 40 JKAB COc1cc(C=O)ccc1O[P@](=Nc1ccc(Br)cc1)(c1ccncc1)C(C)(C)C 12559721 MUCHRJAXIDJYAC-SSEXGKCCSA-N 487.334 6.616 0 40 JKAB O=c1c2c3c(sc2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccccc1)CCC3 12565439 PMZZTLQZXXUJDC-UHFFFAOYSA-N 472.557 6.306 0 40 JKAB CN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1csc(-c2cccc(Br)c2)n1 12856333 GWZFSYLMNRHBET-UHFFFAOYSA-N 484.341 5.662 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2ccoc2CSC(F)F)c1 12933591 CKMXBORZOMTRCD-UHFFFAOYSA-N 470.419 6.259 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1Cl 13032082 HETVHQCCSKASLW-XMMPIXPASA-N 493.995 5.065 0 40 JKAB COc1cc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc(Cl)c1OC(C)C 13058076 JDENKACXSPITJR-UHFFFAOYSA-N 472.010 5.403 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13064733 TZZAYUZWOQGQRH-MHZLTWQESA-N 484.648 5.270 0 40 JKAB O=C(CSc1nc2ccccc2n1-c1ccccc1)Nc1nc2c(F)c(F)c(F)cc2s1 13138005 HHWPUNYBMGZTPN-UHFFFAOYSA-N 470.501 5.783 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc2c1 13500632 QGMKNLKPQDVJCE-AREMUKBSSA-N 488.611 5.152 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500744 OSKHHZQUTAKDEH-OAQYLSRUSA-N 464.639 5.183 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3n2)cc1 13634602 ROAXXWJPGSROKU-UHFFFAOYSA-N 480.368 5.874 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 13647943 IWVMXDZNASXNLL-DSNGMDLFSA-N 489.358 6.198 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2Cl)cc1 14155226 CGBAJFJQJHRAJO-UHFFFAOYSA-N 497.773 5.603 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3CCc4sccc4C3)nnc2-c2ccccc2)cc1 14266008 JHYDFKLRQBGOPG-UHFFFAOYSA-N 476.627 5.072 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3nc4cc(OC)ccc4o3)cc2)cc1 14270623 SMTRXZDDGRUVBY-LHHJGKSTSA-N 459.527 5.038 0 40 JKAB Cc1cc2sc(NC(=O)COc3c(Cl)c(C)c(Cl)c(C)c3Cl)nc2cc1Cl 14272439 DEPQRVPZMMKIDW-UHFFFAOYSA-N 464.201 6.853 0 40 JKAB CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc2c1OC(=O)C2=C(C)C 14686808 LPJLAXYRFCLYIG-HBKYZHKXSA-N 462.674 8.793 0 40 JKAB biogenic,in-vitro Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1cccc(C(F)(F)F)c1)SCC(=O)N2 15084911 ZIRQTKLOIJVEET-GOSISDBHSA-N 460.506 5.584 0 40 JKAB CCc1cc(=O)oc2cc(OC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c(Cl)cc12 16042449 GONMAMZCNOTHHN-LJQANCHMSA-N 471.937 5.050 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)/C(=C/c1ccco1)c1ccccc1 16450716 JYUYRRJOZWDGIY-JJIBRWJFSA-N 478.957 5.913 0 40 JKAB O=C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 16477639 NSPGQIDVQOMXFY-UHFFFAOYSA-N 473.435 7.357 0 40 JKAB CCCCC/C=C/C/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccc1 17110314 GSPPFJJUCULBDC-ARMWGUMGSA-N 473.745 9.209 0 40 JKAB O=C(CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1)Nc1ccc(F)c(Cl)c1 17200351 FNNPTAKHCAQQON-UHFFFAOYSA-N 478.983 5.028 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(OCCC(C)C)cc1 19818174 HTBGANPASYLWHR-UIOOFZCWSA-N 491.632 5.623 0 40 JKAB CCOc1ccc(-c2nc(SCC(=O)Nc3nccs3)c(-c3ccccc3)[nH]2)cc1OC 20182350 PFXCGIJKPAUBDL-UHFFFAOYSA-N 466.588 5.338 0 40 JKAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4ccc(C)c(C)c4)cc3c2)cc1C 20448001 JSGQWFIXPJAMQB-UHFFFAOYSA-N 494.638 5.913 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 20488101 YBPQMDLKXQLERK-INIZCTEOSA-N 491.034 5.577 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1Cl 20528915 ZXTVEXCTHFHNEC-RIYZIHGNSA-N 459.977 5.263 0 40 JKAB COc1ccccc1C(=O)Nc1ccccc1SCc1cc(=O)n2c3c(sc2n1)CCCC3 20983187 NAQRTLFYLBPRBE-UHFFFAOYSA-N 477.611 5.188 0 40 JKAB COC(=O)c1ccccc1CCC(=O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 21983008 INXATVZSQVIIHJ-NTEUORMPSA-N 455.941 6.661 0 40 JKAB in-vitro CCCc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccccc1Cl 22109800 XZBBLNAXAJFHQE-UHFFFAOYSA-N 467.820 5.632 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2sc3ccccc3c2Cl)cc1 22531076 LLPWVVVSPRFRKJ-UHFFFAOYSA-N 450.947 5.973 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4ccc5ccccc5c4)cc3n2)cc1 22742458 CWUNJEQUZKEWHZ-UHFFFAOYSA-N 484.987 6.587 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1nc2ccccc2s1 25390746 HLEZZEAEUKSPQO-UHFFFAOYSA-N 490.072 6.878 0 40 JKAB CCSc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 30852706 VPJKNYVDKUEXKY-OAQYLSRUSA-N 489.018 5.047 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccc(OC)cc1 30852747 CWNCDOCDVOKNJH-QFIPXVFZSA-N 487.021 5.647 0 40 JKAB Cc1cc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)ccc1NC(=O)c1cc2ccccc2o1 32114465 BQTSSPYHRXTCPZ-UHFFFAOYSA-N 477.973 5.703 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2ccccc2OCCOc2ccccc2)ccc1Br 32910196 NSHDSYQOWTXRKK-UHFFFAOYSA-N 484.346 5.011 0 40 JKAB CSc1nnc(S[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)s1 32944948 YREGWGBYMNKUAN-AWEZNQCLSA-N 475.970 6.404 0 40 JKAB CCCCc1ccc(NC2=NC(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3)S2)cc1 35042630 CHVPPPMJAYMUIE-KOEQRZSOSA-N 477.029 7.344 0 40 JKAB CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@]4(C)[C@@H]3CC[C@]12C 35361925 JONQQBBGRRVNNS-BZLUEBPVSA-N 466.622 5.436 0 40 JKAB biogenic CC(=O)O[C@H]1CC[C@H]2[C@@](O)(CC[C@H]3[C@]4(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]4(C)CC[C@@]23C)C1(C)C 36020283 HEAPIAPGAZCLJQ-KCVKAHIFSA-N 486.781 8.101 0 40 JKAB biogenic,in-vitro O=C([C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N(Cc1ccccc1)Cc1ccccc1 38833087 QPGJOYLWAAGLFD-DEOSSOPVSA-N 467.440 6.434 0 40 JKAB Cc1ccc(NC(=O)Cn2c(CN3CCCCC3)nc3scc(-c4cccs4)c3c2=O)cc1 39983786 ODMNWEXGESNAAN-UHFFFAOYSA-N 478.643 5.120 0 40 JKAB C[C@@H](NC(=O)C1CCN(c2ncccc2-c2nc(-c3cccc(F)c3)no2)CC1)c1ccccc1 49006521 GIYJKDFBQXUBQL-GOSISDBHSA-N 471.536 5.032 0 40 JKAB CCN(Cc1ccccc1)[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)c1nnnn1C1CCCCC1 57584878 AXMIBUFBXAGSQB-SANMLTNESA-N 470.621 5.248 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641548 FZJRHJABMWLOSF-MHZLTWQESA-N 484.648 5.708 0 40 JKAB Cc1sc2[nH]c(CCC(=O)N[C@@H](c3ccc(C(C)C)cc3)c3cccs3)nc(=O)c2c1C 58023001 AAZUBXPEXBGYSJ-QHCPKHFHSA-N 465.644 5.625 0 40 JKAB COC(=O)c1cccn1C1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)CC1 62626050 MXOHKDZUJVUNJP-VAWYXSNFSA-N 486.597 5.066 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](c1ccccc1)N1CCN(c2ccc(O)cc2)CC1 62640747 FVCZXVOSZBOZAN-QHCPKHFHSA-N 489.925 5.566 0 40 JKAB CCn1nc(C)c2nc(SCc3c(F)cccc3Cl)n(Cc3ccc(Cl)cc3)c(=O)c21 64817205 XDBZCZSGJFPOGJ-UHFFFAOYSA-N 477.392 5.708 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 67216601 KGJMODIGOJOYFD-MRXNPFEDSA-N 484.046 5.330 0 40 JKAB O=c1c2sccc2nc(SCc2cc(F)cc(F)c2)n1-c1ccc(Br)cc1 71768725 RABKASIOAOSCBB-UHFFFAOYSA-N 465.344 5.780 0 40 JKAB Cc1occc1-c1nnc(SCc2nc3c(oc4ccccc43)c(=O)[nH]2)n1Cc1ccccc1 89544235 HYQDNZTZRAPOKQ-UHFFFAOYSA-N 469.526 5.170 0 40 JKAB COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2ccccc2Cl)[C@H]3c2ccc(OC)cc2)cc1 96400876 QEARSRXYQSDBRK-LDPFBWOPSA-N 486.999 6.794 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccc(N(C)C)cc3)c3c(c12)[C@@H](C(C)(C)C)CCC3=O 100998632 IDZJPQADIDUUAC-QFIPXVFZSA-N 452.602 6.568 0 40 JKAB CC1(C)CC2=NC(Nc3nc4ccccc4o3)=N[C@H](c3cccc(Br)c3)C2=C(O)C1 101101710 GULKAKQNXZVFBT-HXUWFJFHSA-N 465.351 6.186 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)Nc5nnc(SCc6ccccc6F)s5)(C4)C2)C3)cc1 102982082 OKHZTDFCPAEKDF-BXWMAURHSA-N 493.673 6.755 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 107955800 ROVYJXIYDUIDFP-IBGZPJMESA-N 463.434 6.024 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1ccc(Cl)c(Cl)c1 108948476 GYMXVZVDZHMVBB-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5cc(C(F)(F)F)n(C(C)=O)n5)[C@@]4(C)CC[C@@H]32)C1 118915689 BXVQIEJJUANJMC-IJUBORFESA-N 492.582 6.540 0 40 JKAB in-vitro O=C1S/C(=C/c2ccc(F)c(Br)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 215184270 SHGXMYLWKDNPSK-AYSLTRBKSA-N 470.703 5.207 0 40 JKAB CCCCc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 216359043 JMVIVLLBWNIVBP-UHFFFAOYSA-N 456.995 6.044 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 222461610 NGGJDBOJSPOFDS-QFIPXVFZSA-N 465.034 5.353 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 222704962 RASUTYYRYKCDIH-FQEVSTJZSA-N 471.812 5.358 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 223241251 LEEKTAWQRGFSLC-SFHVURJKSA-N 459.826 5.292 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 223450317 UJRSQSXVMQCODQ-NRFANRHFSA-N 481.489 5.949 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 223527590 NMOYSQBOEWVXTR-LJQANCHMSA-N 485.839 5.748 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1 223596622 BDAYLTIXLMPNGD-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB C[C@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223629517 YDNLCOHJXLZGLL-MRXNPFEDSA-N 476.570 5.050 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223794758 LRQNFXWSGBLPET-NSOVKSMOSA-N 482.653 6.124 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 223808635 VZWGVHKAEWBSOC-JOCHJYFZSA-N 465.034 5.436 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 223839872 AXQXBMGAYXJIGN-QHCPKHFHSA-N 479.448 5.713 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223914262 IKUIJCATJYKTNZ-FTJBHMTQSA-N 498.608 5.591 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 223938924 HHOGTAOIVAZQTQ-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(C)=O)cc1 223965817 JSTQGGDHKVLVJJ-FTJBHMTQSA-N 483.597 5.016 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(F)c(F)c1 224157631 GQSFVLPGASADJW-UHFFFAOYSA-N 494.947 5.595 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccc(C(C)(C)C)cc1 224185346 WSNRDCPJKOJIOE-UHFFFAOYSA-N 476.592 5.673 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1 224187580 GJPYVTDRHDJUEA-AREMUKBSSA-N 450.623 5.363 0 40 JKAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccc(-c2ccccc2)cc1 224214708 YQTOSXXUHZOZHA-UHFFFAOYSA-N 497.591 5.931 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(OC)c(COc3ccc(-c4ccccc4)cc3)c2)cc1 224218651 PESCSHSIAMCUNQ-UHFFFAOYSA-N 453.538 6.592 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1C 224282650 GFYUDGWGFUTDQH-CLJLJLNGSA-N 474.029 7.097 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)cc1 224296966 DMRRQFSGFJSISF-UIOOFZCWSA-N 471.651 6.928 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 224316926 AGFCSQJJRSVRGA-JWQCQUIFSA-N 494.447 7.442 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 224348712 HUPPAGTXZJRJLS-RPBOFIJWSA-N 469.566 5.779 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 224413115 KISPUGJBWGPCKO-PKTZIBPZSA-N 484.383 6.965 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 224474024 LSDKMWBRZIVKLF-DEOSSOPVSA-N 471.428 6.023 0 40 JKAB CCOc1ccc(C(=O)Nc2c(CC)cccc2CC)cc1COc1cccc2ccccc12 224636032 JWWMQHUTTSMBFQ-UHFFFAOYSA-N 453.582 7.195 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 224704813 HOILDCFHHSMJKZ-XMMPIXPASA-N 475.098 5.770 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(C)[nH]3)cc2)cc1 224757259 WXQKRGMPQTUQIV-RPBOFIJWSA-N 456.571 5.696 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224809256 BJKBEOWERLUUNM-GDLZYMKVSA-N 498.667 5.690 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)c1 224830770 AZDUNOBSDNSFDN-DHIUTWEWSA-N 491.642 5.140 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)c1 224833202 JESHWEGHGNOUTC-UIOOFZCWSA-N 470.598 5.375 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224866049 AEMNHDDEGBPDBP-LJAQVGFWSA-N 484.640 5.381 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224870482 HOTSIWLQCQEVQW-KRWDZBQOSA-N 477.432 5.411 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 224880567 XKSHYMZJUBGUDM-QHCPKHFHSA-N 495.060 5.301 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224892280 JVYWCKRLRNRWER-MHZLTWQESA-N 493.047 5.500 0 40 JKAB C[C@H](CNC(=O)c1ccc(CN(c2ccccc2-c2ccccc2)S(C)(=O)=O)cc1)c1ccccc1 224904510 MNLWVZQVFRSEJA-HSZRJFAPSA-N 498.648 5.853 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)s1 224923349 PILNHTDQHUVAAI-UHFFFAOYSA-N 483.040 5.055 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224978695 VRFQLCFIWWFGHD-MUUNZHRXSA-N 474.620 5.485 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)c1 224985902 DHBXUWXPPXJWTP-UHFFFAOYSA-N 472.994 5.554 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)COc3ccc(Br)cc3Cl)ccc21 225157069 COWZWYMVXQKPOU-UHFFFAOYSA-N 455.761 5.077 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 225248887 QNANGKDZPNBPKM-LSDHHAIUSA-N 487.880 6.071 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 225287387 IYLSIOHQKNAMRI-NDEPHWFRSA-N 488.697 5.785 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 225315871 YYBWGINZNMXSLP-DEOSSOPVSA-N 457.014 5.147 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NCCSCc2c(F)cccc2Cl)cc1Cl 225369293 BLXKTJSVDVPTOF-UHFFFAOYSA-N 461.411 5.529 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1 225513554 AMEZHDBTTWUPJI-XXBNENTESA-N 489.454 5.167 0 40 JKAB Cc1cccc(-n2c(SCc3ccccc3Cl)nc3c(-c4ccccc4)c[nH]c3c2=O)c1 225541791 QLNFRQLMBLMDFH-UHFFFAOYSA-N 457.986 6.635 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)c1 225633623 LULHBEBPXXOIFO-DQEYMECFSA-N 461.635 5.082 0 40 JKAB Cc1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c(C)c1 225803196 UEVCORTVMWOBLZ-QGZVFWFLSA-N 487.046 5.421 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225938584 LVZUOJFYXWEVAC-BETUJISGSA-N 457.953 5.118 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4cccc(-c5csc(C)n5)c4)ccc32)cc1 226090349 PZHXIRVCHQJELX-UHFFFAOYSA-N 489.622 5.431 0 40 JKAB COc1ccc2nc(NC(=N)n3c(C)c(C(C)=O)s/c3=N\c3ccc(Cl)cc3)nc(C)c2c1 253495368 ATBRSOKMMVCMJC-VYIQYICTSA-N 480.981 5.102 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 253505369 UVZUFUGNHDDLRQ-MOMRAAOHSA-N 490.772 9.253 0 40 JKAB biogenic,in-vitro CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@@H](c2ccc(C(C)C)oc2=O)[C@]1(C)CC3 256630732 HDMYAZKAEKOUTB-YTPNVTDISA-N 494.716 7.912 0 40 JKAB CC(C)CN1C[C@]2(CN(CC3CCCCC3)C[C@@H]2c2ccc(F)cc2)N(c2ccc(Cl)cc2)C1=O 257316750 VGVKFVUZVYPFQO-PXJZQJOASA-N 498.086 6.796 0 40 JKAB O=C(COc1ccc(F)c(Cl)c1)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257343909 ZUWOQAOFUGLNKD-MRXNPFEDSA-N 463.336 5.496 0 40 JKAB CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)N[C@H]2c2ccc(Cl)c(F)c2)n1 257344674 ZYGHFYPZQAXWNT-WTNAPCKOSA-N 475.395 5.910 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccccc3Cl)n2)C1 260707864 CHSDMJCKPPPBSG-QZTJIDSGSA-N 473.090 5.232 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1NC(=O)c1cccc(Cl)c1 408550883 HXFSZTHXAWETQQ-UHFFFAOYSA-N 485.776 5.709 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)Nc1cccc(Cl)c1 408560045 BRBAQJKEBNLOQH-UHFFFAOYSA-N 491.396 5.152 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Br)ccc3Br)n2C)cc1 408595573 JYPJENQCEBZHJR-UHFFFAOYSA-N 496.228 5.046 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408607918 QZOOJYNDUNWUEK-SANMLTNESA-N 472.566 5.007 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)Nc1cccc(C(F)(F)F)c1 408648449 YCVDIVMWSGIGQN-UHFFFAOYSA-N 468.406 5.855 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(Cl)cc1 408694802 HXKFJQNNCATUKZ-UHFFFAOYSA-N 469.312 5.197 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704363 MNCBBNCEJBENPG-QHCPKHFHSA-N 490.934 6.385 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NCC(C)C)cc1 408778838 MHGNIAXDGNAFTH-UHFFFAOYSA-N 471.022 5.430 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(I)c1OCC 408818178 NFDYUOWJNZHTBM-ATVHPVEESA-N 495.338 5.330 0 40 JKAB COc1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 408951014 HHEMJXFCIFPECA-MOSHPQCFSA-N 469.360 5.485 0 40 JKAB CCOc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OC 408975898 OWTZZYMBAHMSEV-QJOMJCCJSA-N 454.551 5.045 0 40 JKAB CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)Nc1ccc2c(c1)oc1ccccc12 408999177 POXBZQIFRKRLPW-JOCHJYFZSA-N 460.530 5.635 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3ccccc3F)n(-c3ccc(C)cc3)c(=O)c2c1C 409111764 DWEFFMLQRPPJQN-UHFFFAOYSA-N 467.591 5.496 0 40 JKAB CCCc1sc2nc(SCc3ccc4ccccc4c3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409115240 HTMOYPJTVRSTMT-UHFFFAOYSA-N 484.690 7.716 0 40 JKAB Cc1ccccc1NCc1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1 409121616 YZPZJBYDSHNARB-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 409142634 LDQJRZKZQLZQBM-KOEQRZSOSA-N 494.012 6.597 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3OC)c3ccccc23)C1=O 409143183 ZLEOMKHEDBWKHQ-KQWNVCNZSA-N 450.560 5.565 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4F)c(Br)c3)C2=O)c1 409236115 RDDSGVFVOZDZGY-LPYMAVHISA-N 495.348 5.569 0 40 JKAB CCOc1ccc(NCc2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)cc1 409259348 YWMTXPRXBQBOPJ-UHFFFAOYSA-N 454.954 5.767 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O)c1ccc(Cl)cc1 409357193 JIMIJSRTLPSHST-YDZHTSKRSA-N 498.387 6.492 0 40 JKAB O=C(O)Cc1c(-c2ccc(Br)s2)oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c12 524731148 LJTWMWCZHMCNIJ-UHFFFAOYSA-N 497.322 6.030 0 40 JKAB biogenic CCn1cc(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4ccc(F)cc4)C[C@H]3C(C)C)c2)c(C)n1 585292693 NJGMSQLPTMIQQT-ULNCZQIZSA-N 479.596 5.885 0 40 JKAB Cc1cccc(C(=O)N2CCC[C@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)c1 586014944 MYPHCGJZAHWNFB-SFHVURJKSA-N 458.402 5.067 0 40 JKAB Cc1ncccc1C(=O)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1 643567950 BMPZOVZUUWYVFC-UHFFFAOYSA-N 479.580 5.094 0 40 JKAB CN1CCCCCCN(C(=O)c2ccccc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583600 XVDCUHQLAUXQML-SANMLTNESA-N 470.613 5.465 0 40 JKAB CN1CCCCCCN(C(=O)CCC(F)(F)F)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583626 YOFAWLMDIZONTC-QFIPXVFZSA-N 490.566 5.494 0 40 JKAB COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)c(OC)c1 674024 NHSFYFFXMAKHMO-DOMZBBRYSA-N 486.903 5.528 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1 924035 GTDKMORMMSAYNW-UHFFFAOYSA-N 466.990 5.189 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(I)cc2C)ccc1OC(C)C 959398 PGKKSPOFDZIOFZ-UXBLZVDNSA-N 451.304 5.047 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 1224471 JVKUWYPCINKYNQ-UHFFFAOYSA-N 471.582 5.273 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(CC(=O)c2ccncc2)c2cc(Br)ccc21 1320464 JFIYABBUEYYRFW-AREMUKBSSA-N 493.401 5.283 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)c3ccc(Cl)cc3)cc2c1 1366850 HZIYHWSPJYLGOW-UHFFFAOYSA-N 460.961 5.384 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)c3ccccc3Cl)cc2c1 1366978 UAMFJECFWVIELD-UHFFFAOYSA-N 464.924 5.562 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(OCc2cccc(C)c2)cc1 1418612 LTSMAFXBPMGDDM-SANMLTNESA-N 466.541 5.155 0 40 JKAB CCCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CCCCC2 2081387 HMRJEEIMTPQCEA-CYBMUJFWSA-N 470.418 6.297 0 40 JKAB CC1(C)CC(NC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc4c(c3)OCO4)n2)CC(C)(C)N1 2126842 PWMKFJBBYBNLQL-UHFFFAOYSA-N 470.573 5.151 0 40 JKAB biogenic Cc1ccc(-c2nnc(Nc3ccccc3C)c3ccccc23)cc1CN1C(=O)c2ccccc2C1=O 2193968 PEPHZAJONFEFIR-UHFFFAOYSA-N 484.559 6.453 0 40 JKAB Cc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1 2216986 ZGVAMVKYTRDTJV-NRFANRHFSA-N 462.640 6.145 0 40 JKAB Cc1nnc(SCC(=O)N2c3ccccc3[C@@](C)(c3ccc(Cl)cc3)CC2(C)C)s1 2260916 WXDBDIBSDPSGFX-HSZRJFAPSA-N 458.052 6.114 0 40 JKAB Cc1cc(C)nc(SCC(=O)N2c3ccccc3[C@@](C)(c3ccc(Cl)cc3)CC2(C)C)n1 2286419 JQLRLMDXTDGUQJ-AREMUKBSSA-N 466.050 6.360 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(c2ncnc3c2[nH]c2ccc(Br)cc23)CC1 2305647 YYGOEVCPNPQQHE-UHFFFAOYSA-N 456.775 5.162 0 40 JKAB CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCc1ccccc1-3 2340616 DKJCGRLUFWBTHQ-UHFFFAOYSA-N 489.666 5.482 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1 2429163 YSTJWRIIPLGVCM-IBGZPJMESA-N 452.919 5.442 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2ccc(C(C)(C)C)cc2)cc1 2429820 KPQVAVLNCSFDSA-UHFFFAOYSA-N 456.586 6.229 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 2446735 FLMULWWJZZQVAS-UHFFFAOYSA-N 486.641 6.280 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1sc3ccccc3c1Cl)oc1ccccc12 2635772 ONEXUIGTLQYESR-CYBMUJFWSA-N 479.941 6.647 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnc(NCc2ccccc2)s1)c1ccccc1 2661996 VNOIFUXYMMYNTI-FQEVSTJZSA-N 450.564 5.761 0 40 JKAB C=Cc1ccc(COc2ccc3c(=O)c(-c4ccccc4OC)c(C(F)(F)F)oc3c2)cc1 2666292 JQCUPDNRCSRHBZ-UHFFFAOYSA-N 452.428 6.709 0 40 JKAB biogenic Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccccc23)cc1C 2692330 JXDCMMRAXJPMCK-UHFFFAOYSA-N 463.950 5.124 0 40 JKAB COC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CC[C@@H](C(C)(C)C)C2 2737040 HLZZGKQJPOCVQM-MRXNPFEDSA-N 452.576 5.901 0 40 JKAB O=C(c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)N1c2ccccc2CCc2ccccc21 3172973 FEBCVHVPARBEOL-UHFFFAOYSA-N 488.996 6.218 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)NC3CCCC3)nnc2-c2ccccc2Cl)cc1 3271487 MAWPTISBSOVZNI-UHFFFAOYSA-N 456.999 5.137 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(C)C2CCCCC2)nc2sc3c(c2c1=O)CCCCC3 3338774 HQGHZTBCSRXWAB-UHFFFAOYSA-N 495.714 5.908 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)c(C)c1 3375457 XQRGORRNLKXITQ-IBGZPJMESA-N 460.603 5.506 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)O[C@@H](C)C(=O)N1CCCc2ccccc21 3375644 QNXDFLLJUZPFFL-JKGDOXCYSA-N 498.410 5.471 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1 3551735 FRNNMPNHNOODMC-OAHLLOKOSA-N 459.015 5.437 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC(c3c(Cl)cccc3Cl)=CC(=O)N2[C@@H]1c1ccccc1 3771396 WHZRFFKCHKTDKZ-OAQYLSRUSA-N 473.381 5.858 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc(-n2cccc2)cc1 4123140 NVUWUBYCTWQIPP-HHHXNRCGSA-N 456.929 5.138 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@H]([C@]1(C)CC[C@H](OC(C)(C)C)C[C@H]1O)[C@@H]2CO 4666773 QFWWBUVZEIEDDX-BSHOLDPESA-N 450.748 6.845 0 40 JKAB O=C(N[C@@H]1CCCc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 6165989 WZTOJEOZFCSUQF-JOCHJYFZSA-N 485.403 5.057 0 40 JKAB Cc1cc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1C 6320794 GZZAYAIVQYTFHC-UHFFFAOYSA-N 484.980 5.329 0 40 JKAB Clc1ccc(Cc2nnc3sc(-c4cnn(-c5ccccc5)c4-c4ccccc4)nn23)cc1 8398769 MQIKNYZIWNORTI-UHFFFAOYSA-N 468.973 5.950 0 40 JKAB O=C(COc1ccccc1)Nc1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1 8438258 OAQAKYKNYIOZHL-UHFFFAOYSA-N 475.422 6.913 0 40 JKAB CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)cc1 8589933 UORGIEWTPJQFFU-SANMLTNESA-N 478.386 5.061 0 40 JKAB O=C(Nc1ccccn1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8777070 XFGFXBRBCPKVJU-SFHVURJKSA-N 458.949 5.099 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 8861786 NMHIXAUTAJWOHF-UHFFFAOYSA-N 493.559 6.599 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 8926543 OCDBMFWSYSVCDQ-UHFFFAOYSA-N 460.914 5.449 0 40 JKAB C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1S(=O)(=O)c1ccc(Br)cc1 8934618 JNCGTSPFAPSPJC-HRAATJIYSA-N 457.393 5.590 0 40 JKAB COc1ccc(-c2nonc2NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1OC 8995747 FQRKOOKDYGAHHS-UHFFFAOYSA-N 450.303 5.528 0 40 JKAB O=C(c1ccccc1COc1ccccc1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 9244813 UAVDACIKPHNHAC-UHFFFAOYSA-N 459.933 5.774 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3nc4ccccc4n32)cc1OC 9291418 KWUZFLRWASCZCL-PZJWPPBQSA-N 464.363 5.962 0 40 JKAB Cc1cc(Br)cc2c(C(=O)Nc3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)nc12 9371743 HAKGQPXNHKYHSA-UHFFFAOYSA-N 486.196 7.532 0 40 JKAB CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1nc2ccccc2n1Cc1ccccc1 9374606 APWNOUSVSVUXCK-RUZDIDTESA-N 471.670 6.606 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(OCc3ccccc3)cc2)N1C[C@H]1CCCO1 9408928 VQRYIQJXEGVELH-DFHRPNOPSA-N 481.552 5.086 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cc(C)ccc1O 9426841 KZJWGWLSDGLIMJ-UHFFFAOYSA-N 462.575 5.083 0 40 JKAB O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1CCc1ccc(F)cc1)Nc1ccc(Cl)cc1 9428373 XXPLNYGNYKOTLE-HSZRJFAPSA-N 496.007 5.048 0 40 JKAB O=C1N(Cc2ccccc2)c2ccccc2[C@@]12Oc1ccccc1[C@@H]1CC(c3ccccc3)=NN12 9438830 QFUIFJVBNPTSGK-BHBYDHKZSA-N 457.533 5.630 0 40 JKAB Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3cc4ccccc4nc3Cl)[C@@H]2C1=O 9455453 MCHXRCKPXYDWTL-VXNXHJTFSA-N 469.928 5.248 0 40 JKAB CCC(=O)N(c1nnc(SCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)s1)C1CC1 9461363 XOHRDXCZLVHPPN-UHFFFAOYSA-N 491.038 5.108 0 40 JKAB CC(C)n1ncc2cc(NC(=O)c3ccccc3SCC(=O)Nc3ccc(F)cc3)cnc21 9513115 JHSYORFCAQISED-UHFFFAOYSA-N 463.538 5.134 0 40 JKAB C[C@H]1CCCCN1C[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 9546580 JGADKEHTISWKSV-CUBQBAPOSA-N 474.648 7.364 0 40 JKAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)c1 9632134 RAKYNNRAXVXEIV-UHFFFAOYSA-N 487.990 5.245 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3cccc(OC)c3)[nH]c2-c2ccc(OC)cc2)cc1 9674184 KPUZXQMJEDBUBH-UHFFFAOYSA-N 475.570 5.500 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(OC)c(OC)c2)cc1 9679286 ZBNDBVRXCUNUBP-MHZLTWQESA-N 497.551 5.329 0 40 JKAB CCn1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccccc1OC 9703448 LOJCILCDXZQMAI-GOSISDBHSA-N 458.587 5.760 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc(Cl)c1OCc1ccc(F)cc1 9724222 RIMKVIBPRRVPTB-CYBMUJFWSA-N 484.980 6.157 0 40 JKAB COc1ccc(NCc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1 9763552 DGPDYPQFFAUQAC-UHFFFAOYSA-N 462.771 6.311 0 40 JKAB Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C)c(C)c3)nc2c1 9782623 OGGGOGYGFBAGOI-UHFFFAOYSA-N 452.967 5.753 0 40 JKAB COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2ccccc2Oc2ccccc2)cs1 9785045 ZHZHOXCUPPABDX-UHFFFAOYSA-N 474.542 5.769 0 40 JKAB O=C(CCCCCCCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl 9833485 SMGPUXSAVYSAQV-UHFFFAOYSA-N 476.231 7.608 0 40 JKAB CCn1c(SCC(=O)OCc2cc3ccc(C)cc3nc2Cl)nnc1-c1cccs1 9884751 UFGGWKJZQFRHNN-UHFFFAOYSA-N 458.996 5.372 0 40 JKAB Cc1nc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c(Br)cc1Br 10035170 MLTSDVMYEWIYLC-UHFFFAOYSA-N 498.027 5.349 0 40 JKAB CCCN1C(=O)[C@](O)(CC(=O)c2c(C)cc(C(C)(C)C)cc2C)c2cc(Br)ccc21 10058812 OJIXJVVOBRVYNE-VWLOTQADSA-N 472.423 5.581 0 40 JKAB Cc1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1 10324332 OMOMGYLDBPQTNK-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1 10337090 NRBXLWCCNGKNLY-IBGZPJMESA-N 454.617 5.248 0 40 JKAB CSCc1nc2ccccc2n1CC(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 10425390 MNQCFKVWDIOSRF-NRFANRHFSA-N 454.599 5.329 0 40 JKAB Cc1nc(Cc2nnc(S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3)o2)cs1 11103942 WQDULKKSHWGBSV-FQEVSTJZSA-N 471.007 5.859 0 40 JKAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(Br)cc1 12414315 GKUHRQJKBYWGEN-UHFFFAOYSA-N 466.378 5.073 0 40 JKAB CCOc1cc(CN2CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)CC2)ccc1O 12466621 QVHKNVXJOXBXSG-UHFFFAOYSA-N 472.629 5.274 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(-c4cc[nH]n4)cc3)c2)cc1 12534959 VMECEMGUFNOIRY-UHFFFAOYSA-N 496.976 5.182 0 40 JKAB O=C(NCCCn1ccc2ccccc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 12569466 HPVLYVSGUXUTJE-UHFFFAOYSA-N 488.582 5.426 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 12771413 PCDPMTZQZMHHGV-FQEVSTJZSA-N 474.605 5.362 0 40 JKAB COc1cc(C2SCCS2)ccc1OC(=O)CCc1ncc(-c2ccc(F)cc2F)o1 12914671 GSKJGPUUFILOKD-UHFFFAOYSA-N 463.527 5.645 0 40 JKAB COc1cccc(-c2nn(CN(C)Cc3ccc(Cl)cc3)c(=S)n2-c2ccccc2)c1 13070384 YMBRLQLBGBCOMC-UHFFFAOYSA-N 450.995 5.822 0 40 JKAB O=C([C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1)N1CCCCC1 13117747 JNBMGBKOEFXVGB-QHCPKHFHSA-N 483.037 5.691 0 40 JKAB COc1cccc(-c2nc(CSc3nnnn3-c3ccc(C(C)C)cc3)cs2)c1OC 13128403 DODPNKPEUYQJCF-UHFFFAOYSA-N 453.593 5.219 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(Cl)cc1Cl)c1cccs1 13129533 KQQZVXCDQHHDSR-NRFANRHFSA-N 486.424 5.236 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)n1-c1ccccc1 13133983 JQIPAHHAENERFW-HNNXBMFYSA-N 472.492 5.974 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499440 MHGPNMIRMRHIHQ-DEOSSOPVSA-N 464.658 5.563 0 40 JKAB CC(C)(C)NC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584319 GUEVJOJEJNFAFG-UHFFFAOYSA-N 451.013 5.049 0 40 JKAB C[C@@H]1CCc2c(sc3nc(-c4ccc(OCCSc5ccc(Cl)cc5)cc4)[nH]c(=O)c23)C1 13898542 NTYMSDGGBDQRGP-OAHLLOKOSA-N 483.058 6.601 0 40 JKAB CC(C)COc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccc2OCC(C)C)cc1 14035558 MNKKVLWMRKIYFK-UHFFFAOYSA-N 460.574 6.261 0 40 JKAB O=C([C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccccc1)N1CCCCC1 14139115 QTQZBQDRWSANFF-XMMPIXPASA-N 469.614 5.234 0 40 JKAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC 14184482 NYUPMKCERQFWSQ-IBGZPJMESA-N 497.945 5.351 0 40 JKAB Cc1ccc(-c2csc(N(C(=O)CSc3nnc(N)s3)c3cccc(C)c3)n2)cc1 14245117 HYLPWYOSQNLBJX-UHFFFAOYSA-N 453.618 5.318 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1 14833504 KBYPQSDWVQORFL-FZSIALSZSA-N 456.951 5.191 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2nccn2-c2ccc(C(C)C)cc2)o1 16121156 JEIMDJOCPSSYMY-UHFFFAOYSA-N 457.559 6.301 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cc3ccccc3o2)ccc1-c1cc2ccccc2oc1=O 16283223 PTXUOBRRUHBUED-UHFFFAOYSA-N 454.507 5.641 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 16491990 NAZGSSYGQWZUCR-UHFFFAOYSA-N 469.466 7.235 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846781 HULFNISDBKNGPR-UHFFFAOYSA-N 467.591 5.632 0 40 JKAB COc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)n2)cc1 17013922 UEEDHPABFBQAJY-UHFFFAOYSA-N 479.537 5.221 0 40 JKAB Cc1ccc(C(=O)Oc2ccc([C@H]3NC(=O)c4c(sc5c4CC[C@@H](C(C)(C)C)C5)N3)cc2)cc1 17086030 MBRIZSNPOXITLT-DVECYGJZSA-N 474.626 6.281 0 40 JKAB COC(=O)[C@H]1SC(c2ccccc2)=C(c2ccccc2)[C@@H]2C1=C(O)C(=O)N2c1ccc(OC)cc1 19691720 ODGADODKEQKLQK-BVAGGSTKSA-N 485.561 5.079 0 40 JKAB COc1ccc(N2C(=O)CS[C@@H]2c2ccc([C@H]3SCC(=O)N3c3ccc(OC)cc3)cc2)cc1 19927426 QHALKCGCASQALW-CLJLJLNGSA-N 492.622 5.261 0 40 JKAB Cc1nnc(S[C@@H](C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)c2ccccc2)s1 19957098 BTTVVUSUKZECNG-MRXNPFEDSA-N 489.648 5.602 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(F)c(Cl)c2)o1)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 20145455 NRHXXPMYGOLKOU-BJMVGYQFSA-N 472.299 6.797 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1ccc(SCC(=O)Nc2nc3ccccc3s2)nn1 20515767 YEEGOGIVHCSIMK-UHFFFAOYSA-N 475.624 5.916 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(O[C@H](C)CC)c4)cc3)CC2)cc1 20528559 KWDICCAFZYPUIW-JOCHJYFZSA-N 485.628 5.641 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3ccccc3OC)CC2)N=C1c1ccc(OC)cc1 20578334 OZVHVTSFMRAWRX-UHFFFAOYSA-N 466.607 5.072 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1 20611252 LEOJYDXCFKYVEK-HNNXBMFYSA-N 469.372 6.004 0 40 JKAB COc1ccc(-c2c(C)nn3c(C)c(C(=O)Nc4ccc(Oc5ccccc5)cc4)nnc23)cc1OC 20633552 HVSTTYBSLBLOGV-UHFFFAOYSA-N 495.539 5.470 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc5ccccc5cc4OC)cc3)CC2)cc1 21123941 VWHWZKFZPXNXFA-UHFFFAOYSA-N 493.607 5.626 0 40 JKAB CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255473 WUDKSEIHTNCMLQ-UHFFFAOYSA-N 482.367 6.285 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2C)cc1OC 22516882 FHYGZVWXMSRPMD-OAQYLSRUSA-N 490.600 5.008 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2C)cc1 22563201 IQACXDNOISSDJI-LJQANCHMSA-N 456.586 7.458 0 40 JKAB COC(=O)c1cnccc1NC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 28539750 REJMWSLWRSWQCE-UHFFFAOYSA-N 460.493 5.398 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 30755344 HBFQRKFUGAWPKT-DEOSSOPVSA-N 495.000 6.090 0 40 JKAB CCc1ccc([C@H]2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 32593531 POKPNTWHJZOBPS-LJAQVGFWSA-N 497.595 5.453 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)NC(=O)NC1CCCCC1 32910630 UMPIAKUUQUNSMP-OAHLLOKOSA-N 476.046 5.353 0 40 JKAB O=C(NC1CC1)c1ccc(Cn2c(SCc3ccc(F)cc3Cl)nc3ccccc3c2=O)cc1 33058633 ATTDYNHYRWELBZ-UHFFFAOYSA-N 493.991 5.422 0 40 JKAB CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 34263579 UKKGRXNQLZCZEJ-DFHVBEEKSA-N 484.765 7.712 0 40 JKAB Cc1ccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccc(C)o3)cc2)c(Cl)c1 38653408 GLHSLGFWYHKUEM-UHFFFAOYSA-N 495.004 5.396 0 40 JKAB C[C@H](NC(=O)c1ccccc1Cl)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 39700177 SOBMBKFKPQQWLD-SBUREZEXSA-N 458.002 5.222 0 40 JKAB CCOC(=O)c1sc(NC(=O)C(C)(C)Oc2ccc(C(C)(C)C)cc2)c(C(=O)OCC)c1C 57316058 CZTTUBJRFRXVMA-UHFFFAOYSA-N 475.607 5.504 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 57487806 XPKHFCJBWIWTLX-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1ccccc1Br 67239895 UQAXNMQZCWKRLS-UHFFFAOYSA-N 495.402 5.220 0 40 JKAB CCN(CC)C(=O)c1cnc2ccc(Cl)cc2c1N1CCN(c2ccc(C)cc2C)CC1 72328436 XIKXUCSUACQMCZ-UHFFFAOYSA-N 451.014 5.314 0 40 JKAB O=C(COc1ccc2c(c1)OCO2)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 89799900 SWNQDWSXWLGZHT-NMXJZEHHSA-N 478.595 5.740 0 40 JKAB COC(=O)C[C@@H](c1ccc(Cl)c(Cl)c1)c1oc(CSc2ccc(F)cc2)cc(=O)c1O 96335893 HKXAAEOGCJCZFP-INIZCTEOSA-N 483.344 5.779 0 40 JKAB Cc1ccc(-c2csc3ncnc(N4CCN(CC(=O)Nc5cccc(C)c5C)CC4)c23)cc1 96797769 ZVGGKVDTPBKSNR-UHFFFAOYSA-N 471.630 5.044 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(O)=C2[C@@H]1c1ccc(C)cc1 100426724 IPCAEQRCTCFXDU-PBBNMVCDSA-N 471.000 7.609 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(O)=C2[C@@H]1c1cccc(Cl)c1 100426789 XEWSGFCXLOZCRO-GDJIYFAZSA-N 491.418 7.954 0 40 JKAB COc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccc(C)cc4)nn32)cc1 101005505 AECSGFVDOLXCIS-QHCPKHFHSA-N 471.948 5.557 0 40 JKAB Cc1cc2oc(=O)c3c(c2cc1OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)CCCC3 101331968 RINSIIGSFWCSTA-HDICACEKSA-N 469.578 5.217 0 40 JKAB Cc1ccc(NC(=O)c2nc[nH]c2/N=c2\scc(-c3ccc(C)cc3)n2-c2ccccc2)cc1 101388446 HGNXHLQFOKYMIQ-QVTSOHHYSA-N 465.582 6.030 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1cccnc1 102134259 QZJIDEFRERTWOZ-NEHOEEIASA-N 465.615 7.220 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 102727103 XQOMMHZCPXMMNP-YTFSRNRJSA-N 499.350 5.062 0 40 JKAB Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2ON1c1ccccc1 102763734 RBBCIPDUDXIEHR-YPAWHYETSA-N 452.432 5.065 0 40 JKAB CCN(CC)c1ccc(NC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)cc1S(=O)(=O)Nc1ccccc1OC 103049914 MJQAJGZBMKPXHA-VAMGGRTRSA-N 485.650 5.107 0 40 JKAB Cc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2 104699905 VTQBYNYWVDXMFR-CYVLTUHYSA-N 468.578 6.195 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)ccc1OCC(C)C 106781858 KBDLSJLHGBLSMG-HAHDFKILSA-N 455.576 5.544 0 40 JKAB CSc1ccccc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 113938373 AQVPCMUHGMNIHR-UHFFFAOYSA-N 454.617 5.244 0 40 JKAB CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@@]4(C)[C@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C 118936434 RPJPDBGGGUIMLT-VWXOPYJDSA-N 456.755 8.430 0 40 JKAB Cc1cc(NC(=O)COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)cc(C)c1Br 139109393 VIADPSWGNXDDNZ-YHDSQAASSA-N 484.390 5.093 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Cl 222498857 ISJZVQJYNAZBLB-IERDGZPVSA-N 481.420 5.103 0 40 JKAB CC[C@H](NC(=O)[C@@H](CC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223117993 CZXHVYCBKWTSNZ-FCHUYYIVSA-N 493.069 5.040 0 40 JKAB Cc1ccc([C@H](NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)c2ccccc2)cc1 223266079 HABUHZSJWUMZMO-MIKFSWKUSA-N 466.606 6.042 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 223370871 BDACXFWQBWTGBV-AJTFRIOCSA-N 460.593 5.231 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 223409343 AHLPRIUSYPIZQB-DEOSSOPVSA-N 455.385 5.790 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 223414690 OECUJDSOMDJWKF-SVEHJYQDSA-N 470.657 5.709 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cccc(Cl)c1 223934456 NMAROPDYXPVJGH-INIZCTEOSA-N 497.886 5.279 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1cccc(Cl)c1 224150283 NEQMGAFESBMAOB-UHFFFAOYSA-N 471.384 5.543 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1C 224152964 GDOOWAJMHJMIMD-HHHXNRCGSA-N 472.629 5.157 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)c(C)n(-c2cccc(Cl)c2)c1C 224155142 RHLYSOHOHUPCPO-CLJLJLNGSA-N 473.045 6.628 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1c1ccccc1 224176498 RXSIJXZCFKYPER-PKTZIBPZSA-N 475.415 5.812 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 224177844 GLMKOIAYUGAEHA-NRFANRHFSA-N 467.462 5.479 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224187013 URHUBEOXZMJVHQ-NDEPHWFRSA-N 470.657 5.736 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(COc4cccc5ccccc45)c3)ccc2s1 224308651 VAAZHFLRQJLNNC-UHFFFAOYSA-N 497.572 6.681 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 224329644 MYPSQPKUPVQNSO-JWQCQUIFSA-N 493.463 6.919 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 224352264 PQUKEIDFESRLEO-VWLOTQADSA-N 471.041 5.674 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OC)c(OC)c1 224358754 YGJDJMWXKLJMSE-QHCPKHFHSA-N 487.040 5.156 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3)o2)cc1 224411788 UKCAJPDBNRHAIG-PKTZIBPZSA-N 494.389 6.420 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 224426555 CYHVKEXOWRSICI-HXUWFJFHSA-N 485.839 5.586 0 40 JKAB CCOc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1COc1ccc(-c2ccccc2)cc1 224561462 SQNVAQGQQHCMAB-NRFANRHFSA-N 469.556 6.961 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224666579 LIAOQCHAPOWEIK-HXUWFJFHSA-N 455.042 5.872 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)c1 224729232 GWDHQOBOQRWTPP-HXUWFJFHSA-N 456.627 5.234 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224892320 JVYWCKRLRNRWER-HHHXNRCGSA-N 493.047 5.500 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 224903284 JTYWCBTYTAPSPZ-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1CCCNc1ccccc1 225038584 IDMACFATDTXAQH-IZZNHLLZSA-N 488.060 6.000 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1OC 225197188 ZHSHWARXBGLCPG-RRPNLBNLSA-N 498.608 5.876 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225217794 RLYHGSLEIWBWPP-MHZLTWQESA-N 477.048 6.196 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 225248692 MXEPWNWSXFSLAS-IAGOWNOFSA-N 467.462 5.726 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 225287217 QOSMMSCEMNVWQG-HHHXNRCGSA-N 492.660 5.615 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 225314328 PRAXPSHLIMQLHM-ROUUACIJSA-N 481.489 5.867 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccco1 225338719 BINGAWALBVILQU-SVBPBHIXSA-N 486.641 6.106 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 225343419 NHVNNBAQQIVSSS-SJORKVTESA-N 451.394 5.013 0 40 JKAB CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1C(=O)OC 225752172 NDRPXLVLCYPYBB-UHFFFAOYSA-N 464.389 6.409 0 40 JKAB C[C@@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCc2ccccc2Cl)n1 225937670 UNBDYVXWENNZMY-GOSISDBHSA-N 473.090 5.376 0 40 JKAB COc1ccccc1C1OCC(C)(C(=O)Nc2ccc(OCC(C)C)c(C(F)(F)F)c2)CO1 225954596 LZUUVZICZLFDIZ-UHFFFAOYSA-N 467.484 5.439 0 40 JKAB COc1ccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccc5cnccc5c3)C4)CCOCC2)cc1 257206927 BFNGAGIBBOEMAQ-SVBPBHIXSA-N 470.613 5.304 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CCCN(C(=O)c3ccccc3F)C2)ccc1Cl 257299218 RPDREDSGRDYOPN-MHZLTWQESA-N 487.015 5.492 0 40 JKAB O=C(O)c1ccc([C@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1CCc1ccc(F)cc1 257339820 ZDJCKVWZHIKZDK-XMMPIXPASA-N 482.939 5.100 0 40 JKAB CC(C)c1ccc(N(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 408603012 DVACSNHUZPTPHG-JOCHJYFZSA-N 464.631 5.143 0 40 JKAB Clc1ccc(COc2c(Cl)cc(CNc3ccc(Cl)cc3Cl)cc2Cl)cc1 408613620 YWRAIDGQPPCXEY-UHFFFAOYSA-N 461.603 8.145 0 40 JKAB CCc1nc(S/C(=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)O)n[nH]1 408633440 YKGJUSYPEOTNLC-BKUYFWCQSA-N 465.962 5.971 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408645692 ALOPZSUXDMIKMA-AGYDLCDTSA-N 468.767 5.746 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408645693 ALOPZSUXDMIKMA-JUJAOGAQSA-N 468.767 5.746 0 40 JKAB CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408652407 IBBXKKBCRQHIDP-FPMFRTRJSA-N 464.348 5.183 0 40 JKAB O=C(COC(=O)CCC(=O)Nc1cc(Cl)ccc1Cl)Nc1ccc(Cl)c(Cl)c1 408659513 JWXKLGHGDOYZFW-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 408694070 AMLAUQGZYHRQLU-INIZCTEOSA-N 478.492 5.221 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(C)c(Cl)c3)n2)c(C)c1 408694599 KTGTULJHRJGILS-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O)Nc1ccccc1F 408932015 AUJSPVMDRYWUFM-VXLYETTFSA-N 491.327 6.068 0 40 JKAB CC1=C(C(N)=O)[C@H](c2cccc(Cl)c2Cl)N2C(c3ccc(Br)cc3)=CSC2=N1 408993189 VPWYYUTWOMGUKW-SFHVURJKSA-N 495.229 5.973 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3cccc(C)c3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409109829 MFGRHPBZDAFLQA-UHFFFAOYSA-N 493.654 5.756 0 40 JKAB Fc1cccc(COc2c(Cl)cc(Cl)cc2CNc2ccc(Oc3ccccc3)cc2)c1 409113250 ADXUHXMTVVCGIX-UHFFFAOYSA-N 468.355 8.116 0 40 JKAB CCCc1sc2nc(SCCOc3ccccc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409113981 PBJHZWDEVJFZBJ-UHFFFAOYSA-N 471.047 6.533 0 40 JKAB O=C(Cn1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c2ccccc21)Nc1ccc(F)cc1 409141818 JBXMDOFTLXMECP-ZVHZXABRSA-N 491.588 6.036 0 40 JKAB CCOc1ccc2ccc(OCC)c(C[C@@H]3SC(=O)N(Cc4ccc(F)cc4)C3=O)c2c1 409149508 IMAKBZBVOPUZKR-QHCPKHFHSA-N 453.535 5.583 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2cccc(Br)c2)cc1 409165932 BCYZKPRTAIXHMG-MHZLTWQESA-N 483.409 7.123 0 40 JKAB Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc2n1Cc1ccccc1 409180747 ZQADSXYHAOHKKJ-MYYYXRDXSA-N 499.567 5.812 0 40 JKAB Oc1nc(-c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)nc2sc3c(c12)CCCC3 409256250 KLVFXPATLMYRNJ-UHFFFAOYSA-N 480.420 7.253 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)c1 409358822 GYHYAYOCXOQTOA-UHFFFAOYSA-N 467.447 5.595 0 40 JKAB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409359595 KIVHGJUVMTWAFO-UHFFFAOYSA-N 485.635 5.242 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)cc1 409359883 OCHZONVWMAAUGK-UHFFFAOYSA-N 485.824 5.648 0 40 JKAB CCCN1CCCCCCN(C(=O)COc2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582001 HNYAHAMBRCQNTI-IAPPQJPRSA-N 492.660 5.710 0 40 JKAB CCOc1ccc(CN2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)cc1 643589733 ZCEVSZAFRQXGIN-UHFFFAOYSA-N 496.991 5.381 0 40 JKAB CC(C)C[C@H]1CN(c2cccc(C(C)C)c2)C(C2=N[C@@H](CC(C)C)CN2c2cccc(C(C)C)c2)=N1 2382215941 ZDYKGXGSCWNDOQ-NSOVKSMOSA-N 486.748 7.900 0 40 JKAB COc1ccc(OC)c(NC(=O)c2sc3nc(Cc4ccccc4)cc(C(F)(F)F)c3c2N)c1 664859 PNFXOEZYXJHMGN-UHFFFAOYSA-N 487.503 5.758 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 829556 XZFMJOVTNRWVIW-UHFFFAOYSA-N 475.254 6.175 0 40 JKAB C[C@H](Sc1nnc(CNc2ccccc2Cl)n1-c1ccccc1)C(=O)Nc1ccccc1 878052 IFDCLWODGIUFMA-KRWDZBQOSA-N 463.994 5.652 0 40 JKAB Cc1cc2cc3c(cc2nc1SCC(=O)N(Cc1ccccc1)c1ccc(F)cc1)OCCO3 933045 VXFPCOWQRZSBSC-UHFFFAOYSA-N 474.557 5.779 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2ccc(F)cc2)N2CCOCC2)cc1 1236158 DNZIAVZTLXZHRE-QHCPKHFHSA-N 454.567 5.187 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)Nc3ccccc3Cl)cc2c1 1327144 NDRPZVPSXBYAQO-UHFFFAOYSA-N 451.979 6.040 0 40 JKAB CCOc1cc(NC(=O)N2c3ccccc3Sc3ccccc32)c(OCC)cc1NC(=O)C1CC1 1341215 KJNFGDXZKDEOCV-UHFFFAOYSA-N 489.597 6.667 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)C[C@@H](C)CC5)cc1 1376516 IPFYSQVMBHVWSG-AWEZNQCLSA-N 493.658 5.521 0 40 JKAB COc1cccc(NS(=O)(=O)c2ccc(Cc3ncc(C(F)(F)F)cc3Cl)s2)c1 1401241 YTZCVNLVLSUTFQ-UHFFFAOYSA-N 462.902 5.216 0 40 JKAB Brc1ccc(-n2cc(-c3ccccc3)c3c(NCc4cccnc4)ncnc32)cc1 1447616 PAFUGPMDWXMNIF-UHFFFAOYSA-N 456.347 5.857 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)/C=C/c1cc(Cl)cc(Cl)c1OC 1866394 YXKULCYKICXFHW-CSKARUKUSA-N 485.392 6.939 0 40 JKAB O=C(CNC(=O)C(c1ccccc1)c1ccccc1)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 2079683 MADJNGGXFOYNSR-LJAQVGFWSA-N 497.978 5.756 0 40 JKAB COc1cc(/C=C/C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)ccc1OCc1c(Cl)cccc1Cl 2108660 VATUKPQJUNZBET-TYOQJFTNSA-N 490.427 5.748 0 40 JKAB biogenic Cc1c(Cc2ccccc2)c(=O)oc2c(C)c3c(cc12)CN(c1ccc(Oc2ccccc2)cc1)CO3 2114612 UGPIXTJOFJUOEE-UHFFFAOYSA-N 489.571 7.149 0 40 JKAB biogenic CCCCOc1ccc(-c2nc(SCc3ccccc3)c3c4c(sc3n2)COC(C)(C)C4)cc1 2222056 JDTOWTLHYPDMPY-UHFFFAOYSA-N 490.694 7.681 0 40 JKAB CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccccc1C(F)(F)F)C(F)(F)F 2257063 WIRRZFQEBKMZHQ-QGZVFWFLSA-N 468.781 5.022 0 40 JKAB CCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc(Br)cc2)c2ccccc2)C[C@@H]1C 2300409 RKAWSHFVZHMTCG-MHECFPHRSA-N 477.402 6.372 0 40 JKAB C[C@H](C(=O)N[C@@H](c1ccccc1)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 2359294 VWHDSCKWGCCBJU-HRFSGMKKSA-N 460.533 5.244 0 40 JKAB O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1c2c(nc3ccccc13)CCCC2 2590382 ISGAHYZJXUOHFW-MHZLTWQESA-N 455.941 6.548 0 40 JKAB O=C(CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)c1c[nH]c2ccccc12 2632010 AJLBUNRQVDZGEQ-CIAFOILYSA-N 493.491 5.722 0 40 JKAB CC[C@H](c1nnc(SCC(=O)Nc2ccc(C)cc2Cl)n1Cc1ccccc1)N(C)C 2650360 FJQCNLPLJAMGKA-HXUWFJFHSA-N 458.031 5.032 0 40 JKAB COc1ccc2cc(Br)ccc2c1Cc1c(OC)ccc2cc(Br)ccc12 2703346 ACRADGHATHYRQQ-UHFFFAOYSA-N 486.203 7.126 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2cccs2)n2ncnc2N3)cc1OC 2707317 IRLIXTTZDHBROJ-JWQCQUIFSA-N 472.570 5.615 0 40 JKAB CCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@H]2c2ccccc2)cc1 2724397 WSVSKBNJHRRCHN-HSZRJFAPSA-N 465.347 5.032 0 40 JKAB FC(F)[C@@H]1C[C@H](c2ccccc2)Nc2c(-c3nc4c5c6c(sc5ncn4n3)CCC6)cnn21 2786769 QSQHUNHVGVKJON-CVEARBPZSA-N 463.517 5.054 0 40 JKAB O=c1c2cc(N3CCOCC3)ccc2nc(SCc2ccc(Cl)cc2)n1CCc1ccccc1 2976342 KMCMLRFGHUGECW-UHFFFAOYSA-N 492.044 5.422 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(Cl)cc1Cl 3221351 KSCFBFCSLPIWOD-UHFFFAOYSA-N 491.444 5.315 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1ccc(C(C)(C)C)cc1 3301667 RRKBBAHRZFUYKR-NHCUHLMSSA-N 476.690 6.422 0 40 JKAB Cc1cccc(-n2c(SCCN3C(=O)c4ccccc4C3=O)nnc2-c2c[nH]c3ccccc23)c1 3329761 CTBIUUNJPSOYEM-UHFFFAOYSA-N 479.565 5.112 0 40 JKAB Cc1ccc2oc(C(=O)Nc3c(C(=O)c4ccc(Br)cc4)oc4ccccc34)c(C)c2c1 3655597 CDOYFSCISYFVBP-UHFFFAOYSA-N 488.337 7.042 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 3661188 JHCLZUGWUNXMSD-UHFFFAOYSA-N 479.770 6.489 0 40 JKAB CCN(C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)c1nc(-c2ccc(Cl)cc2)cs1 6512429 OBXXVIQQWKHUNY-UHFFFAOYSA-N 479.030 6.839 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)ccc3o2)c1 8831145 JGUJKUZTOQQMLN-UHFFFAOYSA-N 459.571 6.026 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cccc(Br)c1 8833298 PUZROKIARTWKJX-FNORWQNLSA-N 496.213 6.542 0 40 JKAB C(=C1\CCC2=C1N(c1ccccc1)C1=C(CC/C1=C\c1ccccc1)C2c1ccccc1)\c1ccccc1 8844391 KXWQDUNLWBHSEN-HESIJOAVSA-N 489.662 9.553 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1 8882637 LPOUXEPAJZZMBI-UHFFFAOYSA-N 457.983 5.213 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 8896609 FJUDXKCOCSKBGJ-MRXNPFEDSA-N 495.670 5.287 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cc2ccccc2c(Br)c1OC 8901009 KNIUOOJKJRLMGU-UHFFFAOYSA-N 495.329 5.717 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1nc(-c2cccc3ccccc23)cs1 8906105 DNSPSWDBRCEAFI-FMIVXFBMSA-N 465.372 6.386 0 40 JKAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OCc4ccccc4Cl)cc2)N3)C1 8921361 VBVPSUSFSSWITB-QFIPXVFZSA-N 498.004 5.924 0 40 JKAB CCCCN1C(=O)[C@@](O)(CC(=O)c2c(C)c(C)c(C)c(C)c2C)c2cc(Br)ccc21 8921489 VDIHFGWMSSUNSZ-RUZDIDTESA-N 472.423 5.599 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(Cc3cccs3)n2CCc2ccccc2)c1C 8987268 KPYSUIWSNUWEAR-IBGZPJMESA-N 492.670 5.684 0 40 JKAB CCc1ccc(CSc2nc(-c3cccc(OC)c3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116484 SVHBFIZUGQWDSI-UHFFFAOYSA-N 485.609 5.899 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1cccnc1 9220326 SCWNAFUVKYEZBT-HSZRJFAPSA-N 455.587 5.094 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1ccc(F)c(Cl)c1 9225778 SAZCAKOKKFAUSZ-QHCPKHFHSA-N 456.901 5.098 0 40 JKAB Cc1ccc(-c2cn(-c3ccccc3)nc2/C=C/[C@@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1 9291898 IKNUREWCVWFRDV-ZSEBPXDSSA-N 474.608 5.793 0 40 JKAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9295091 FYGRDXDNOHDMGK-SFTDATJTSA-N 456.015 5.153 0 40 JKAB Cc1c(CC(=O)N(C)CCc2ccccn2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9306434 SEQIQVSORYVWEU-UHFFFAOYSA-N 470.500 5.292 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2Cc2ccco2)cc1 9308226 IUCXVINVOHBKQT-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1cc(Cl)ccc1Cl 9309013 VTRKWZJVIZXABL-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB O=C(c1cccs1)N(Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 9409552 SIYOJZIFVMDXNN-AWEZNQCLSA-N 470.399 5.144 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3C[C@H](C)C[C@@H](C)C3)cc21 9435364 FBYQMKVRAFOENS-IAGOWNOFSA-N 491.028 5.519 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12 9465210 JNBWTEHDNTVLPO-STQMWFEESA-N 456.921 5.020 0 40 JKAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3cc(C)ccc3C)=NN12 9499469 ONNVCNWTEDLDFO-QFIPXVFZSA-N 454.412 5.421 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(Br)o1)Nc1cc(Cl)c(Cl)cc1Cl 9583340 CVKSKLTVHOJNCU-DUXPYHPUSA-N 453.503 5.197 0 40 JKAB COc1cccc(-n2c(SCc3cc(=O)oc4c(C)c(C)ccc34)nc3ccccc3c2=O)c1 9633026 KSSROGZNHJXVSK-UHFFFAOYSA-N 470.550 5.410 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 9730789 VZIQTZOSTPXKNS-UHFFFAOYSA-N 466.946 5.312 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)cc1 9750155 UPZJSIBRRIHRKT-UHFFFAOYSA-N 489.622 6.107 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1ccccc1-c1ccccc1 9778193 IKCBYVVLSOZYAM-QGZVFWFLSA-N 479.005 5.834 0 40 JKAB O=C(N[C@@H](C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1)c1ccccc1 9805714 QQIUWNOWRVCDFB-HHHXNRCGSA-N 494.572 5.530 0 40 JKAB O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)C(c1ccccc1)c1ccccc1 9906686 QCUIWIOIXLVXQD-UHFFFAOYSA-N 463.566 5.066 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)c(C)c1 9933750 PEUDOZXARXYKOJ-QGZVFWFLSA-N 489.530 5.693 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1 10035130 DHFQCESFZVABFO-UHFFFAOYSA-N 468.003 5.817 0 40 JKAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCc1ncc(-c2ccc(Cl)cc2)o1 10228117 WHDIAEWHOMUMTJ-UHFFFAOYSA-N 485.371 5.256 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2N1S(=O)(=O)c1ccccc1 10325481 OVWRUURHPIICFN-CQSZACIVSA-N 461.370 5.386 0 40 JKAB CCc1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10325833 CCHOYANOHGANNG-UHFFFAOYSA-N 477.413 5.774 0 40 JKAB CCOc1cccc2cc(-c3csc(NC(=O)c4cccc(Oc5ccccc5)c4)n3)oc12 10750109 SATNQJYXRYLJGX-UHFFFAOYSA-N 456.523 7.000 0 40 JKAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12 11634708 GJXBAKACFVDATC-UHFFFAOYSA-N 498.029 5.257 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(C)cc4)c3c2N)cc1 12250052 LBNDEUSSSDVLAJ-UHFFFAOYSA-N 465.578 6.782 0 40 JKAB Clc1ccc(CC2=C3Sc4nnc(-c5ccccc5)n4N3[C@@H](c3ccccc3)S2)cc1 12274179 SYZSTVNJNORCTJ-JOCHJYFZSA-N 461.015 6.500 0 40 JKAB OC(c1ccccc1)(c1ccccc1)[C@H]1OC2(CCCC2)O[C@H]1C(O)(c1ccccc1)c1ccccc1 12375995 MHPUKJYZMJMREY-RNPORBBMSA-N 492.615 5.913 0 40 JKAB C[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCC(C(=O)Nc2ccccc2)CC1 12582757 YEXGZSSDHSOSDH-QGZVFWFLSA-N 458.587 5.063 0 40 JKAB C[C@H](C(=O)N1c2ccccc2[C@@](C)(c2ccc(Cl)cc2)CC1(C)C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 12599400 APBYKXACVQBIKS-VPUIRPKCSA-N 493.047 5.725 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)[C@H](C)c3nc4ccccc4s3)c2)cc1 12605481 FFRGFQIEIXHTJR-QGZVFWFLSA-N 465.600 5.239 0 40 JKAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 12683375 RFXIWKHZFKMPFO-MUUNZHRXSA-N 465.509 5.038 0 40 JKAB CC[C@@H]1CCc2nc3sc(C(=O)Nc4cc(Cl)ccc4OC)c(N)c3c(C(F)(F)F)c2C1 12858045 UTVHQRYURGAFGK-SNVBAGLBSA-N 483.943 6.327 0 40 JKAB O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N(Cc1ccccc1)Cc1ccccc1 12887072 SQKVIKGSSAAOIV-DTQAZKPQSA-N 458.562 5.435 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2c(C)cc(C)cc2C)cc1 13026642 LGTZRTOWVCVDJJ-SANMLTNESA-N 460.574 5.660 0 40 JKAB CSc1cccc(NC(=O)COC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c1 13059167 CPCOONSNMGYMSI-UHFFFAOYSA-N 480.636 6.106 0 40 JKAB CC(C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc1 13062013 MCBFPZJIBRLABJ-HBMCJLEFSA-N 480.605 5.162 0 40 JKAB CC(C)(C)c1ccc(/C=C(/C(=O)N2CCCC2)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 13095256 ZYYDBZKLNRMWDG-OQKWZONESA-N 483.637 6.112 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nc3ccc(Cl)cc3c2=O)cc1 13128800 VZXMAYCPLYVLJB-QYZOEREBSA-N 498.092 6.434 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 13134413 MVNWYYMGBQZVIR-UHFFFAOYSA-N 490.968 6.254 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1 13164990 GCSBJPSHHJMYJB-MHZLTWQESA-N 489.575 5.479 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 13302297 BLYCLKWUUYBRCC-UHFFFAOYSA-N 478.658 5.581 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500491 QXVHOOIMVGBAGX-SANMLTNESA-N 498.656 5.332 0 40 JKAB Cc1ccc(CN(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2C)cc1 13502169 QCYQNUSMMAHDHW-HHHXNRCGSA-N 455.602 5.531 0 40 JKAB CCCn1c(C)cc(C(=O)CSc2nnc(CSc3nc4ccccc4s3)n2CC)c1C 13525618 KSLLGULBAIPBRT-UHFFFAOYSA-N 485.704 6.003 0 40 JKAB CCOc1ccc([C@@H]2CN(Cc3ccccc3)CC[C@@H]2NCc2ccc(OC(F)(F)F)cc2)cc1 13564361 RTSMZPMHQTZKTM-SVBPBHIXSA-N 484.562 6.132 0 40 JKAB COCc1nn2c3c(cnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@H](c1cccc(Cl)c1)C3 13638463 AJIBQMLGSBKLAQ-QGZVFWFLSA-N 477.948 5.126 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3c4ccccc4C[C@H]3C)ccc2Cl)cc1C 13676620 GHAMEKHXRQQESV-QGZVFWFLSA-N 454.979 5.349 0 40 JKAB CC[C@H](C(=O)Nc1ccc(CSc2ccccc2)cc1C)N(c1ccc(F)cc1)S(C)(=O)=O 13715526 VNHXKOJYKDHQIU-XMMPIXPASA-N 486.634 5.610 0 40 JKAB O=C(c1cccnc1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 13817479 MZVZHDUUHPBUDG-ILSIFQBBSA-N 496.419 5.207 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 13841874 HWWQUDSJYKMUNZ-UHFFFAOYSA-N 471.797 5.568 0 40 JKAB O=C(O)Cc1sc(-c2cc3cc(Cl)ccc3oc2=O)nc1-c1ccc(Cc2ccccc2)cc1 13940867 IARDQTMSJPMSSH-UHFFFAOYSA-N 487.964 6.455 0 40 JKAB C[C@H](NC(=O)[C@@H](C)Sc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1Cl 13988191 AFCUOPNROFQYBE-DTWKUNHWSA-N 457.732 6.419 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)cc1OCC 14014873 DBDMXMIYGWQUAM-UHFFFAOYSA-N 462.571 6.919 0 40 JKAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 14126519 FZVIQMRMGQXGLG-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1OC 14273852 COPSHUVGBAMVPQ-UHFFFAOYSA-N 489.553 5.138 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccccc4Br)ccc3O)oc2c1 14275114 GLNUAMFJLJQRDA-UHFFFAOYSA-N 482.359 5.398 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc5ccccc5cc4OC)cc3n2)cc1 14275783 PHDCFYTWUDKRGY-UHFFFAOYSA-N 495.608 5.580 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccc(O)cc1 16139031 LPIQMNLWNIECLN-QHCPKHFHSA-N 457.917 5.252 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 16188140 MGNFWMJPWLXJNJ-UHFFFAOYSA-N 495.384 5.054 0 40 JKAB O=C1/C(=C\Nc2ccc(Br)cc2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 16757140 RLFVMKLBKKAMGA-MOSHPQCFSA-N 487.275 6.108 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 19856800 PUBDEQRUOAUTJP-UHFFFAOYSA-N 496.629 5.189 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)c(C)c1 20004552 CBLJTTUVYYXGKN-QFIPXVFZSA-N 491.440 5.447 0 40 JKAB COc1c2c(cc3c1[C@H](CC(=O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)N(C)CC3)OCO2 20111972 WXYFVBJAJSSMPP-QFIPXVFZSA-N 463.618 5.747 0 40 JKAB biogenic O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(CSc2ccccc2)cc1 20241989 ODEZBSRKNANYOP-UHFFFAOYSA-N 453.567 5.556 0 40 JKAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)c1ccc(C)cc1 20454362 VEKFBYNURPBXCL-QFIPXVFZSA-N 483.461 5.111 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CN2CCCc3ccccc32)cc1 20456167 WMOWIVTWAZEONL-UHFFFAOYSA-N 485.480 6.609 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2sc3ccccc3c2Cl)CC1 21576509 OGTJRLLKQCEIPD-UHFFFAOYSA-N 476.429 5.909 0 40 JKAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)cc1 21596088 KMRXHLWSARPVHX-FYWRMAATSA-N 456.571 5.404 0 40 JKAB CCOc1cc(CNCCN(CC)CC)cc(Br)c1OCc1ccccc1Cl 22075501 GGORBCTZMVQFQA-UHFFFAOYSA-N 469.851 5.512 0 40 JKAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 22273863 XVECWIKHDNETPO-UHFFFAOYSA-N 484.621 5.419 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2cccc(Cl)c2C)cc1 22431906 SPQTWBTXTDJFLP-RUZDIDTESA-N 499.076 6.056 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)cc1 22534755 FOQANZIPPLUDJS-HXUWFJFHSA-N 477.630 5.280 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nc2c1 22567736 UWVUQWQQCLAACL-LLVKDONJSA-N 460.402 6.956 0 40 JKAB COc1ccc(-c2nc(CSc3nc4sccc4c(=O)n3-c3ccccc3)cs2)cc1OC 23638545 BUXPFHVXWHPNRK-UHFFFAOYSA-N 493.635 5.880 0 40 JKAB C[C@H](c1nnc(SCc2csc(-c3ccco3)n2)n1-c1ccc(F)cc1)N1CCCCC1 25353767 YMNGSJKSWKWKSQ-MRXNPFEDSA-N 469.611 5.962 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccc(Cl)c(Cl)c1 28208748 DIQMZLWVKQTFMX-UHFFFAOYSA-N 489.424 5.706 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3ccc(CC)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209282 IUQFJLDKPAMDPN-UHFFFAOYSA-N 492.666 6.630 0 40 JKAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N(C)C2CCCC2)cc1)S(=O)(=O)c1ccccc1 30758657 ICONJGOEEUBSTG-UHFFFAOYSA-N 497.060 6.059 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)c1ccccc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 30954623 XMZJFUBVPBAANO-KBPBESRZSA-N 472.429 6.380 0 40 JKAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccc(Cl)c1 32623548 HLRYAXDRVVTALM-NRFANRHFSA-N 459.373 5.377 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(C)n2C2CC2)sc(C)c1-c1ccc(C)cc1 32741779 WGTPETKSPYFYPR-UHFFFAOYSA-N 470.620 5.174 0 40 JKAB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(Sc2ccc(Cl)cc2)cc1 33751151 MDEPFEYAJMMIOS-RDRPBHBLSA-N 467.981 6.750 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3nc(-c4ccc5ccccc5c4)cs3)o2)cc1C 34890798 NYDSGQSWHWMRLY-UHFFFAOYSA-N 483.618 6.967 0 40 JKAB COc1cc(/C=C2/SC(Nc3ccc(C)cc3C)=NC2=O)ccc1OCc1ccccc1Cl 35645479 VANKVFSACIYADV-ZVHZXABRSA-N 479.001 6.627 0 40 JKAB CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)c(OC)c3)nc21 36617071 YPGWXAPJVABZDY-SECBINFHSA-N 475.439 5.721 0 40 JKAB Cc1ccc(S(=O)(=O)c2ccc(-n3nc(C)cc3Nc3nc4ccccc4nc3Cl)cc2)cc1 41124551 PZTWDSKIGFVFBG-UHFFFAOYSA-N 489.988 5.662 0 40 JKAB CCCCOC(=O)c1ccc(Nc2c(C(=O)N3CCCC[C@@H]3C)cnc3nc(C)ccc23)cc1 49005340 RDQRZLPZXNQUHI-IBGZPJMESA-N 460.578 5.653 0 40 JKAB Cc1csc(Nc2cccc(NC(=O)CSc3nncn3-c3cccc(Cl)c3)c2)n1 58331349 YQUBIDFFBFFURR-UHFFFAOYSA-N 456.984 5.160 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 59294297 MLHQTTKWPMZNBU-UHFFFAOYSA-N 470.207 6.283 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 59477616 PSDQKQDDXXRTIT-UKTHLTGXSA-N 475.331 7.714 0 40 JKAB CCCn1c(S[C@@H](C)C(=O)Nc2cccc(CSc3ccccn3)c2)nnc1-c1ccncc1 62587419 AXXTXBRPHOOLJF-SFHVURJKSA-N 490.658 5.557 0 40 JKAB O=C(c1ccc(SCc2cn3ccccc3n2)cc1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1 62592066 HIMMFAJNPMUBOL-UHFFFAOYSA-N 494.624 5.432 0 40 JKAB Nc1c(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C2CC2)sc2ncccc12 64370081 JDYLDPQTPUFCRW-UHFFFAOYSA-N 472.599 5.356 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 67216668 ROBURZNFXJILTG-UHFFFAOYSA-N 495.935 5.850 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4ccccc4Cl)ncc3S2(=O)=O)cc1 67260170 QLHPRCWFSXMAPD-UHFFFAOYSA-N 494.041 6.107 0 40 JKAB C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1cccc2ccccc12)CC(=O)O3 79194164 BAIGPTHTFBKKCQ-YMGGQEJGSA-N 498.575 6.468 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 102085501 CCJAVYGIRYDGIO-LRXQMTBVSA-N 476.532 5.289 0 40 JKAB O=C(Oc1ccc(Cc2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 102518783 FRDASDLNKPUBAA-JPMIEVGJSA-N 451.522 5.032 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 107042076 IVPZDZICYNGLCM-UHFFFAOYSA-N 450.793 7.463 0 40 JKAB CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 138835736 KIJYMQJTSQGBFF-NVXWUHKLSA-N 477.775 5.546 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222906033 ZFWUTEYWLURMNW-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 223328246 VVHNPBANLLKQBW-SFHVURJKSA-N 465.421 5.323 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 223368676 ZGAZZBARQFZSDI-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223378478 FCHCQPWUJPGAAW-LJQANCHMSA-N 495.516 6.177 0 40 JKAB Cc1cccc(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 223425398 XGSQNAKQKFAMBM-NRFANRHFSA-N 485.049 5.646 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 223594496 GUASNFRFQBMWHM-JOCHJYFZSA-N 489.454 5.168 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C(C)C)c2cccc(C)c2C)cc1 223761308 MSJFOUXPHCKZPN-UHFFFAOYSA-N 494.657 5.126 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 223854970 TXAWCDVISAINDL-NRFANRHFSA-N 453.385 5.399 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 223863004 OQENJHDKQTXBMS-KRWDZBQOSA-N 463.018 5.188 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223866283 UKPUEFCINIFZQP-INIZCTEOSA-N 465.421 5.223 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(F)cccc1Cl 224154123 WDWMWTCCFZJYJD-SANMLTNESA-N 481.011 5.496 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCc1cccc2ccccc12 224279750 ZVJMETWOBVAMJW-MUUNZHRXSA-N 456.630 5.947 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 224326878 VJRVQAKGEMILQY-RRPNLBNLSA-N 467.642 5.683 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224445493 ASTLQSOMYXRGAX-MHZLTWQESA-N 490.619 5.376 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1cccc(Cl)c1 224492605 HTAWGFINEGDZEX-UHFFFAOYSA-N 485.411 5.934 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224605131 DPRPQEVXCAHCBH-DEOSSOPVSA-N 473.082 5.482 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccc2ccccc2c1 224643201 JZZKXVMUXDIMSX-UHFFFAOYSA-N 455.510 5.841 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccn(C)c3)cc2)cc1 224756435 JDGYIZFPAUSEPS-DQEYMECFSA-N 456.571 5.398 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224791452 NHOHCGUBSWJSIJ-LJQANCHMSA-N 489.081 5.448 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)c(OC)c1 224814067 NVGRSJQSUYXSKY-FTJBHMTQSA-N 470.598 5.375 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224839223 WMWPCXHFNOQNCX-HHHXNRCGSA-N 493.047 5.500 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1C 224901097 KWWWIYIILHUYKQ-AREMUKBSSA-N 493.047 5.500 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 224904674 NFNAUNUCNVPWEY-AREMUKBSSA-N 463.021 5.437 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 224928101 BDZBORGBCYSFGI-RUZDIDTESA-N 499.438 5.537 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1OCC 225522336 TZDWPSYBQYZGIB-LSOGNMMWSA-N 464.587 5.194 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)c(C)c1 225545250 XTSYGVVGGKJAOM-CVDCTZTESA-N 489.454 5.167 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225700667 MNBBBEPKWNLDEN-NRFANRHFSA-N 467.462 5.559 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccccc3C(F)(F)F)ccc2n1Cc1ccc(Cl)cc1 225784889 REFJMPPCCWZYDK-UHFFFAOYSA-N 498.935 5.584 0 40 JKAB O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 225848842 AGNBMGDQXOAPHA-UHFFFAOYSA-N 482.605 5.281 0 40 JKAB COCCOc1ccc(C(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)cc1 257250108 JLBVDNLDZVRVBS-DEOSSOPVSA-N 495.023 5.256 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 257267326 MGUGQHDELPXJIO-NDEPHWFRSA-N 495.978 5.114 0 40 JKAB Cc1cccc(-c2cccc([C@H]3CCCN(C(=O)c4cccc(Cn5ccnc5C)c4)C3)n2)c1 257288361 PTXRMTFCDRIGPS-SANMLTNESA-N 450.586 5.630 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)CCc2ccc3c(c2)C[C@@](C)(Cc2ccc(C(C)C)cc2)O3)cc1 257290210 QCASVOHMWKVZDR-JGCGQSQUSA-N 499.651 6.101 0 40 JKAB COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3cccc(Cl)c3)n2)c(OCC(=O)O)c1 257292349 QLBVZYGBDCVCAU-UHFFFAOYSA-N 469.324 5.985 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CCCN(C(=O)c3cccc(F)c3)C2)ccc1Cl 257309699 UCALPSSXLZNQCI-MHZLTWQESA-N 487.015 5.492 0 40 JKAB CC(C)CCC[C@@]1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3C[C@H]21 257328842 XHIHHGDVSHVOJP-PGHMETIZSA-N 459.627 6.073 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)n1C 260916258 IDBBBVPXCBTEQR-RQIRMCCVSA-N 494.108 6.041 0 40 JKAB Cc1cc(C)cc(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccccc2)c1 260953267 ZTIPAVHSTIOXDJ-HSZRJFAPSA-N 464.631 5.301 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 408546560 UJPOCQNKNFLHTP-UHFFFAOYSA-N 458.967 5.327 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 408552246 KIEKECBIPDVUDA-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)ccc1OCC(=O)Nc1ccc(Cl)cc1 408603099 ASXVJJQGMFFTRN-UHFFFAOYSA-N 479.791 6.675 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCc2ccccc2)c(Br)c1 408603182 BHGFQJDCPCYWEX-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB Fc1ccc(NCc2cc(Cl)ccc2OCc2ccc(Br)cc2)cc1Cl 408613751 ZZJJVMOYDLVLFG-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB Cc1cccc(N2CCN(C(=O)c3ccc([C@@H]4SCC(=O)N4CCc4ccccc4)cc3)CC2)c1C 408618545 KBFPJADUXYMCMR-PMERELPUSA-N 499.680 5.083 0 40 JKAB Cc1c(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)c2ccccc2n1Cc1ccccc1Cl 408634069 OOHCSMQXDWUWCY-OYKKKHCWSA-N 473.985 6.746 0 40 JKAB CCOC(=O)Cn1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)c2ccccc21 408634083 OSODLDORKAOPHQ-ODLFYWEKSA-N 483.933 5.126 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)CC1=O 408638471 CPPPYVRICVMZMZ-FQEVSTJZSA-N 486.955 6.286 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)cc1C 408640898 KEOYPWCNJBIUKG-HSZRJFAPSA-N 450.538 6.241 0 40 JKAB O=C(Nc1ccccc1)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 408668684 DRVJAJZRQYTGAJ-UHFFFAOYSA-N 480.134 6.353 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1cccc(Cl)c1Cl 408670444 PZECZAOLVXBECR-UHFFFAOYSA-N 485.754 6.658 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1 408680383 RPOBSHJGVYKMLQ-MRXNPFEDSA-N 493.412 5.817 0 40 JKAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2cccc(Cl)c2)c1C 408697052 GOHQMCDKZLDRFZ-UHFFFAOYSA-N 480.351 5.898 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 408702959 LAFZRPBJLGTDEQ-UHFFFAOYSA-N 458.967 5.247 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)S1 408802504 FQIFZVZIIQHNGZ-UHFFFAOYSA-N 476.984 6.554 0 40 JKAB Brc1ccc(N2Cc3cc4c(cc3C2)CN(c2ccc(Br)cc2)C4)cc1 408822160 GYXRTVJJQSIPQW-UHFFFAOYSA-N 470.208 6.252 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 409004199 WWMGTOTVBOTWRV-VWLOTQADSA-N 495.616 5.570 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(C)c(Cl)c3)C2=O)c(C)c1 409020381 OSWFGPWSFHRCJQ-XKZIYDEJSA-N 479.989 5.731 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccc(Cl)cc2)cc1 409095272 AKVURTUIZDVQRP-UHFFFAOYSA-N 466.969 6.020 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409112525 DMSPYAUFLXROLC-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Br)c1OCc1cccc(F)c1 409119386 WMEXEUGKNUCIND-UHFFFAOYSA-N 478.789 7.140 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(Cc3ccccc3F)c12 409129664 VTKXKXDDRIPXOD-IWIPYMOSSA-N 456.542 6.632 0 40 JKAB COc1ccccc1OCCn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21 409143353 LXCOWSJVKKHLKA-DIBXZPPDSA-N 498.604 6.008 0 40 JKAB COc1ccc(OCCn2cc(/C=C3\SC(=O)N(c4ccc(C)cc4)C3=O)c3ccccc32)cc1 409144698 PJHFNLGJJZSQNU-ONUIUJJFSA-N 484.577 6.278 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4Cl)c3)C2=O)cc1 409170664 WDUZCCQPLLNARZ-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1 409181832 FZHMJMNOIMQZBH-ZSBIDBKNSA-N 472.585 5.421 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409191428 HDHKZAAQFCYUAI-HWQJWEFDSA-N 466.784 6.521 0 40 JKAB CC(C)CCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409312700 GWEIBOCGOOAVKF-UHFFFAOYSA-N 477.841 5.000 0 40 JKAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1cc2cc(Br)ccc2o1 409353253 ZMNGCWKFJHMIKG-UHFFFAOYSA-N 489.370 5.652 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 409355946 FYUVQXTZKJHDJJ-GFCCVEGCSA-N 469.825 6.042 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(Cl)c1 409365290 YGBQTSRURBLUSQ-UHFFFAOYSA-N 466.994 5.723 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)cc2)cc1 409410579 OHZJBOSLNQKQPZ-UHFFFAOYSA-N 476.494 7.257 0 40 JKAB C[C@@]1(Cc2ccccc2Cl)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccccc3Cl)ccc2O1 585266408 ALKONBAEHNOCEC-HHHXNRCGSA-N 498.406 6.047 0 40 JKAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(C[C@]2(O)CC[C@@H](C(C)(C)C)CC2)CC1 585286820 JDIOBKYKBHHIME-QRTMHTFLSA-N 458.470 5.821 0 40 JKAB COc1cccc(OCC(=O)N2CCCCCCOc3ccccc3Oc3ncccc3C2)c1 643576389 VWZMRPDSMKRCMZ-UHFFFAOYSA-N 462.546 5.243 0 40 JKAB COc1cccc2cc(Cl)c([C@@H]3CC(c4ccccc4C)=NN3C(=O)CCCC(=O)O)nc12 1554502998 AKOALQZHAOPQFN-FQEVSTJZSA-N 465.937 5.138 0 40 JKAB COc1cccc2cc(Cl)c([C@H]3CC(c4ccccc4C)=NN3C(=O)CCCC(=O)O)nc12 1554502999 AKOALQZHAOPQFN-HXUWFJFHSA-N 465.937 5.138 0 40 JKAB Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC3)n2)s1 2037835013 QZHOEOBYHYTRIF-FQEVSTJZSA-N 487.670 5.236 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 630553 HHDBLIDNWXQHFD-UHFFFAOYSA-N 479.627 5.178 0 40 JKAB aggregator CCOc1cc(NC(=S)Nc2cccc(OC)c2)c(OCC)cc1NC(=O)c1ccco1 928861 HXGQUDBLJZPRMQ-UHFFFAOYSA-N 455.536 5.147 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)Cc1cccs1 1331776 KHGBVDUGXLDZPQ-VWLOTQADSA-N 460.624 5.439 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2SC[C@H]2CSc3nc4ccccc4c(=O)n32)cc1 1406115 XFTXNXNDSSZOSJ-SFHVURJKSA-N 459.596 5.396 0 40 JKAB Cc1ccc(OCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(Br)c1 1772108 ZUTNOOLTGCQULI-UHFFFAOYSA-N 469.766 5.867 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc4c(c3c2)CCCC4)cc1C 1795817 JWXGUYBIPXSYSY-UHFFFAOYSA-N 473.594 6.273 0 40 JKAB Cc1cccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CCc2ccccc2-4)c1 1813518 YLPUJPOAXULYCL-UHFFFAOYSA-N 466.631 6.814 0 40 JKAB Cc1ccc(N2C(=O)C(Nc3ccc(Cl)cc3C)=C(Sc3ccc(Cl)cc3)C2=O)c(C)c1 1892849 CVHHBLOAOSCJDD-UHFFFAOYSA-N 483.420 6.908 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 2069744 DPKJBWLMMTXVDI-UHFFFAOYSA-N 463.021 7.440 0 40 JKAB CCCCc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2232181 CFMAKIIAGKHUFL-UHFFFAOYSA-N 470.598 5.640 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 2249233 BHCAMGMZNAGQIR-OAQYLSRUSA-N 462.527 5.023 0 40 JKAB CN(C)[C@@H](CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)c1c[nH]c2ccccc12 2333966 IPQDCFORTGTPIG-LBPRGKRZSA-N 471.171 5.680 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 2352614 FFUGPPFEFROBAH-QHCPKHFHSA-N 484.533 5.560 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC[C@H](O)CN(Cc2ccccc2)Cc2ccco2)cc1 2631308 YTNFNZQJCWOMJI-HHHXNRCGSA-N 455.598 6.048 0 40 JKAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)sc(C)c1C 2645676 JPAQBUDWHFVYDH-UHFFFAOYSA-N 482.587 5.031 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2SCC(=O)N2Cc2ccc(F)cc2)cc1 2647750 WOIOKCZVDLJFFC-AREMUKBSSA-N 459.546 5.461 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)nc2-c2ccc(C)cc2)cc1 2658943 GHXASYPAHPCHRF-UHFFFAOYSA-N 452.583 5.504 0 40 JKAB O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 2721765 ADTNGCRBBZSTKR-UHFFFAOYSA-N 493.990 6.003 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc2oc(-c3cccc(I)c3)nc2c1 2744262 SRAVIIFNNQHXKX-FMIVXFBMSA-N 466.278 5.751 0 40 JKAB COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)c1cc3ccccc3oc1=O)CC2 3006705 UQLRTFGUCNTYDH-VWLOTQADSA-N 499.563 5.246 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(Cl)cc3F)c3ccccc3n2)cc1OC 3235437 SOCLERYTPHQTBB-UHFFFAOYSA-N 494.906 5.507 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3273363 FFAVEBYNMXJCMQ-UHFFFAOYSA-N 479.842 5.302 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1 3309598 ZWELZPOMXVPQGI-UHFFFAOYSA-N 482.590 6.778 0 40 JKAB O=C(O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1ccc(Cl)c(Cl)c1 3320571 PNQFCWCVHAQAKU-LJQANCHMSA-N 469.151 6.837 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(NCc4ccccc4)s3)n2)cc1 3329230 IPDPAHDXMHUWCX-UHFFFAOYSA-N 453.618 5.313 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(Br)cc3)OC2=O)ccc1OCc1ccc(F)cc1 3340309 QYDHDNJJNHJXSA-UDWIEESQSA-N 482.305 5.520 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1F)c1cccs1 3392452 QCYIDTKCIBFJSA-IBGZPJMESA-N 486.366 5.111 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N(C1CCCCC1)C1CCCCC1 3411771 BPKRKQHTZYXSDV-UHFFFAOYSA-N 481.687 6.238 0 40 JKAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)Nc2nc(-c3ccccc3)cs2)c1 3413292 HHKWYUVVWRWGMY-UHFFFAOYSA-N 493.610 5.205 0 40 JKAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(F)cc5)o4)c(=O)n3n2)cc1 3651130 JLRLTRGGUFVTKJ-KQWNVCNZSA-N 475.545 5.334 0 40 JKAB CC(C)(C)[C@H]1CC[C@H]2c3c([nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2C1 5957649 IKTVSAXCEBKIPT-DIIVSRTPSA-N 470.569 5.699 0 40 JKAB COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1OCc1ccc(Cl)cc1 6239359 DATVTKSYQQDWLR-UHFFFAOYSA-N 466.968 7.652 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc(Cl)c1Cl 6297407 BLSUQAUDYYJWEI-UHFFFAOYSA-N 488.421 6.406 0 40 JKAB CC(C)Cn1c(O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(=O)c2ccccc21 8397458 ZUMHHEHDMXBKDU-UHFFFAOYSA-N 477.630 5.540 0 40 JKAB Cc1ccc(CSCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 8452093 RSLBKGFNGLHPDH-MHZLTWQESA-N 476.667 5.432 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(I)cc3)n2)cc1 8629534 VTIIMGMSXPCTTQ-UHFFFAOYSA-N 463.318 6.696 0 40 JKAB COc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc(OC)c1 8641612 JJPIJNXLZYSWPX-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3cccc(SC)c3)C2)nc2ccccc21 8753143 IGEJMTWJDCTHAM-FQEVSTJZSA-N 487.625 5.756 0 40 JKAB CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccccc4CC)C3)nc3ccccc32)cc1 8755312 HGLDGEPBIVHPBF-QHCPKHFHSA-N 453.586 5.761 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)cc1 8810596 MIKCFYWSLHSRAP-UHFFFAOYSA-N 495.403 6.528 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1F)c1ccc(F)cc1 8810855 LLMVEPSWIFHIEL-UHFFFAOYSA-N 456.392 5.037 0 40 JKAB Cc1cc(OC(=O)C2CCCCC2)ccc1N(C(=O)C1CCCCC1)S(=O)(=O)c1cccs1 8870383 RSCLDIWWTWOGAD-UHFFFAOYSA-N 489.659 5.844 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)c3cc(C)n(Cc4cccs4)c3C)o2)c1 8895746 AKZYOXHPTVGYCV-UHFFFAOYSA-N 453.589 5.460 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](CC3CCCCC3)N1C(SCc1cccc(Cl)c1)=N2 8925849 XRABXUJADMIYKZ-OAQYLSRUSA-N 498.048 6.220 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1 9064729 XZWSNKOBYXRGNR-UHFFFAOYSA-N 465.962 5.900 0 40 JKAB CCc1ccc(CSc2nc(-c3cccc(C)c3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116441 JUIXIFHANQYDEJ-UHFFFAOYSA-N 469.610 6.199 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1 9128313 VCIFEVJNHWVBOK-LJQANCHMSA-N 453.633 5.226 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)cc1 9206229 LWTRSNAFIVNYJE-UHFFFAOYSA-N 483.911 5.424 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(F)cc2)c1C 9208555 OYZDXTUEDCETMQ-MJGOQNOKSA-N 497.640 5.464 0 40 JKAB CC(C)Oc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2Cl)cc1 9215920 GJPWYPVPEYZFJA-UKILVPOCSA-N 497.820 7.132 0 40 JKAB CCCN(CCC)C(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238806 KALYUNLHRRRYAA-VQTJNVASSA-N 456.015 5.006 0 40 JKAB Cc1cccc(C)c1OCc1nnc(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)n1C(C)C 9303879 NHWYNGBXTBHRML-QGZVFWFLSA-N 459.641 5.247 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2-c2ccc(C)cc2)cc1 9307678 LCWSTLMTSVVJDB-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 9309137 GSNQEEGFOLECHQ-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB O=c1[nH]c2ccccc2c(-c2ccccc2)c1-c1cc(-c2ccccc2)c2cc(Cl)ccc2n1 9354820 BMKFFSZZBVTXHH-UHFFFAOYSA-N 458.948 7.731 0 40 JKAB COC(=O)c1ccc(Oc2c(-c3ccc(OCc4c(F)cccc4Cl)cc3O)n[nH]c2C)cc1 9409799 KAEZAQAVBZXBJZ-UHFFFAOYSA-N 482.895 6.041 0 40 JKAB CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 9554131 HXLYFWBBAJKYQR-UHFFFAOYSA-N 466.994 6.170 0 40 JKAB Cc1nnc(-c2cc3ccccc3n2CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)o1 9573842 RACBTRCFYIOUTR-JOCHJYFZSA-N 485.544 5.578 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1cccnc1 9616680 KLUMQVLEHZAOIO-UHFFFAOYSA-N 453.930 5.161 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1 9671230 HDHRUJXWVVGBBX-RUZDIDTESA-N 455.537 5.603 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1cccc(OC)c1 9674344 URWCPHDKNFKOFE-GOTSBHOMSA-N 484.581 5.177 0 40 JKAB O=C(O)c1cc(NCc2cc(Cl)ccc2OCc2ccccc2F)ccc1N1CCOCC1 9892681 LDOURAJVMWCQEI-UHFFFAOYSA-N 470.928 5.205 0 40 JKAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1ccccc1F 9959789 INZQEOUWZQVACK-LBPRGKRZSA-N 468.385 5.561 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc2N1S(=O)(=O)c1ccccc1 10325451 SYQBXUGCVQAWAU-CQSZACIVSA-N 461.370 5.386 0 40 JKAB COc1ccc(N(CCCC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 10368766 FVLHFHMOJWPMQH-UHFFFAOYSA-N 488.993 5.326 0 40 JKAB CCCCCCOc1ccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1 12137563 QCUWUGHTQBTXRS-UHFFFAOYSA-N 492.641 6.230 0 40 JKAB COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCc3ccccc3)c3ccc(OC)cc3)n2)cc1 12176658 NGWGGZXDGBAQDD-HSZRJFAPSA-N 474.586 5.029 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccc(C)cc4)c3c2N)cc1 12249970 XZBRFZGQCHBDFR-UHFFFAOYSA-N 463.606 7.390 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 12285284 WWMXBNBLFSYJEN-LUDXMLNJSA-N 488.965 7.455 0 40 JKAB CCc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2ccccc2Cl)cc1 12474023 QIVSYLWFMSJYGI-UHFFFAOYSA-N 496.011 5.965 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccc(OC)c2)cc1 12476263 FCDYJIAHRCTTSX-MHZLTWQESA-N 492.641 5.531 0 40 JKAB O=C(CN1CCN(c2ccccc2O)CC1)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 12546716 SPLKWUCTFQQGLI-LJAQVGFWSA-N 490.607 5.045 0 40 JKAB c1ccc(C2=NN(c3ccccc3)[C@H](c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)C2)cc1 12558301 DHZGQZCFSGHNTN-LJAQVGFWSA-N 480.571 7.641 0 40 JKAB O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(CCc1ccccc1)CCc1ccccc1 12579616 AZTLXHWQYDCWKY-UHFFFAOYSA-N 490.669 5.179 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1C 12585402 OPQXPEFTQNHMTH-UHFFFAOYSA-N 460.965 5.612 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCN3CC)C(=O)Nc3cccc(Cl)c3)cc2c1 12708921 BMJVYXRJURWRDL-JOCHJYFZSA-N 483.012 5.099 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N(C)Cc1c(C)nn(Cc2ccccc2Cl)c1C 12755073 HOPNACRBCKGRCF-SANMLTNESA-N 477.008 5.124 0 40 JKAB CCCCNc1nnc(SCC(=O)N2CCc3sccc3[C@H]2c2cccs2)s1 12868169 BBGHMFFFZJKZAH-KRWDZBQOSA-N 450.680 5.140 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1 13057953 CXIBOWCHJSZVCX-FOCLMDBBSA-N 464.613 6.892 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13064849 ZFJWQPXTSHODQF-VWLOTQADSA-N 462.642 5.533 0 40 JKAB O[C@@H](CN1CCC(CCCC2CCN(C[C@H](O)c3ccccc3)CC2)CC1)c1ccccc1 13132765 UERUCEISLMQXAE-VMPREFPWSA-N 450.667 5.048 0 40 JKAB COc1cccc(-c2nnc(SCCCOc3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)c1 13146070 YAFQPQSUYXNGCY-UHFFFAOYSA-N 487.669 7.110 0 40 JKAB CCOC(=O)C(C)(C)C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](OCc5ccccc5)[C@@]4(C)CC[C@H]32)C1 13408860 IBVFQPADUBNBIW-CKQAOITASA-N 478.717 7.740 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(OC)cc2)cc1 13497385 SMNDADRFPPTJCM-AREMUKBSSA-N 492.641 5.598 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)c(OC)c1 13497859 XJOPHIGGWCJFKN-HHHXNRCGSA-N 492.641 5.450 0 40 JKAB CCc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13498139 NRQXJEZZSOORKP-AREMUKBSSA-N 464.606 5.825 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 13498713 SRHSJWNNYWEJIV-VWLOTQADSA-N 488.636 5.068 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 13540601 PIDIKGQVSUCSGW-KWNHSTDBSA-N 460.986 5.159 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 13562607 VTNGWUAABCYUCV-BGYRXZFFSA-N 478.662 5.395 0 40 JKAB Cc1cccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 13675298 YERANVCGGFLYAC-VWLOTQADSA-N 450.991 5.353 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1C[C@H]1CCCO1 13943863 YGRDVRLLCGGGEL-WGDIFIGCSA-N 477.391 6.866 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N(Cc1ccccc1)Cc1ccco1 14113003 XZAGSAURMRIXRU-UHFFFAOYSA-N 462.550 5.333 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(C(=O)O)c(Cl)c1 14274592 JGAIUYGMQCPLMR-XBXARRHUSA-N 495.771 6.131 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2c(C)cc(C)cc2Cl)ccc1C 14669647 RBDFSGQRMUAEGR-UHFFFAOYSA-N 456.995 5.733 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Br 16226614 LPOSVNWZIRWGRI-UHFFFAOYSA-N 457.290 5.719 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)cc2)cc1 16310730 AWYIYHQJLWMDMW-UHFFFAOYSA-N 466.562 6.487 0 40 JKAB O=c1/c(=C\c2c[nH]c3ccccc23)sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 16524694 IXLOIGBGWOPVSU-FQKMCRJQSA-N 494.019 5.453 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1 16687874 LGEGWMORAXPBLS-UHFFFAOYSA-N 473.348 5.013 0 40 JKAB CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccccc1 16688612 PDVVAGLJCMJSIG-UHFFFAOYSA-N 479.418 6.240 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(C(C)C)cc3)CC2=O)cc1 16903174 IRYIGIXFSORAIQ-ZCYQVOJMSA-N 483.612 5.429 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccccc2OCc2ccc(F)cc2)n2ncnc2N1 17086310 KDVILWDPQLPFRI-SANMLTNESA-N 483.547 5.541 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(-c2ccc(CO)o2)c(C)c1 20141311 LCQNUTCMWXHZGH-UHFFFAOYSA-N 495.167 5.533 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCSc1ccc(Cl)cc1 20233664 XRUVGAQDMRDLRE-UHFFFAOYSA-N 495.453 5.097 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccccc2Cl)cc1 20235367 IYHXBSHSLTXHBH-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)ccc3o2)cc1 20411352 NFMLOKZHJNAEMR-UHFFFAOYSA-N 484.408 7.052 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC)cc1 20455574 SOUVAPOBDWUELE-QHCPKHFHSA-N 487.021 5.120 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 20456767 MFNWFOAGZNHTRZ-UHFFFAOYSA-N 495.453 5.939 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 20899606 BHZVIEFKNFICMX-UHFFFAOYSA-N 491.638 5.046 0 40 JKAB COCCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)nnc1-c1ccccc1Cl 22132405 KAGNIFJCHGUBFV-MRXNPFEDSA-N 456.011 5.487 0 40 JKAB CCn1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c2cc(OC)ccc21 22236096 IWJIHMGJVGDUJR-UHFFFAOYSA-N 458.358 5.320 0 40 JKAB O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 22278215 OYHHYIROILNRDQ-UHFFFAOYSA-N 477.914 5.291 0 40 JKAB CC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc2c1=O 22357500 ZTIHBINCDVWEKP-OALUTQOASA-N 457.599 6.154 0 40 JKAB Cc1ccc(N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)c(C)c1 22427998 AVDYVDLPPUGUDI-SSEXGKCCSA-N 498.648 5.713 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(OCCSc2ccccc2)cc1 22512152 GTEQHBCCSUMAHX-UHFFFAOYSA-N 451.897 6.782 0 40 JKAB Cc1ccc(-c2nn(-c3ccc(Cl)c(Cl)c3)c(-c3ccc(C)c(C)c3)c2Cl)cc1C 22537745 DWGKPGAACRVVFY-UHFFFAOYSA-N 455.816 8.400 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3n2)cc1 22750171 VWBAKGDUFSBFBI-UHFFFAOYSA-N 492.023 5.863 0 40 JKAB CN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccsc1-c1nc(-c2ccc(Cl)cc2)no1 23126894 GAWIXOKKEBTBNH-UHFFFAOYSA-N 467.906 5.222 0 40 JKAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cccc(NC(=O)C(C)C)c2)c1 26381363 JCOOBVFTMAFSTF-UHFFFAOYSA-N 468.557 5.072 0 40 JKAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)Cc2ccc(OC)c(OC)c2OC)cc1 29763122 ZHACBXNNJBCMRZ-UHFFFAOYSA-N 471.937 5.738 0 40 JKAB C1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@@H](c2ccccc2)C(c2ccccc2)=N1 31740092 BMHHJGYDAZHKQN-PGUFJCEWSA-N 473.619 8.925 0 40 JKAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3cc4c(cc3Cl)OCO4)CCC(=O)N2c2ccc(C)cc2)cc1 32496407 NQKMOWYFNGBHFS-RXFWQSSRSA-N 492.959 5.509 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccco1 32741816 JSMWKNZPPAEEQQ-UHFFFAOYSA-N 457.559 5.415 0 40 JKAB COc1ccccc1-n1c(SCCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1cccs1 32871017 GGOZZXQRYKAKPD-UHFFFAOYSA-N 478.599 5.328 0 40 JKAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)Cc1csc(-c2ccsc2)n1 32900348 SQJRIJMGGJDROO-QGZVFWFLSA-N 461.612 5.886 0 40 JKAB CCOc1ccc(-c2noc(CSc3ccc(-c4ccc(C(C)C)cc4)nn3)n2)cc1OC 33022146 IEYQGFIABMGVDW-UHFFFAOYSA-N 462.575 6.017 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3cccc(C)c3C)c(Br)c2)cc1 33676728 JYGNFQRPFJIUAE-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccccc1Cl 33748591 YPJGQLRZSDDKTF-STZFKDTASA-N 461.901 5.611 0 40 JKAB O=C1C[C@]2(C(=O)Nc3c(Cl)cccc32)c2sc(C(=O)O)c(-c3ccc(Cl)cc3)c2N1 36360083 AOTQKLHXECJONF-OAQYLSRUSA-N 459.310 5.001 0 40 JKAB O=C(Cn1cnc2c(-c3ccc(F)cc3)csc2c1=O)Nc1ccc(Oc2ccccc2)cc1 38486558 ZSOHYVAQPQRTLN-UHFFFAOYSA-N 471.513 5.695 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1 39400735 UWIOGGLNAPEHDW-UHFFFAOYSA-N 471.601 5.213 0 40 JKAB Clc1ccccc1-n1cc(-c2ccccc2)c2c(N3CCN(c4ccccc4)CC3)ncnc21 39404162 SLHCUNYGNNSIOR-UHFFFAOYSA-N 465.988 6.068 0 40 JKAB CCOC(=O)CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1 44087642 FBPMBOBWDKQELE-UHFFFAOYSA-N 451.773 5.610 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccccc1 44884025 OODKZFNVFWCEML-VWLOTQADSA-N 476.623 5.401 0 40 JKAB O=C(/C=C/c1ccccc1)OCC(=O)c1ccc(-n2nncc2-c2ccccc2Br)cc1 48279930 XFIPMNDOVMOWRB-XNTDXEJSSA-N 488.341 5.136 0 40 JKAB CN(Cc1ccsc1)C(=O)COC(=O)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 58162099 IRZTUTFJAJNVDY-UHFFFAOYSA-N 450.491 5.025 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)c1 58180459 GINWQTCXETXIBB-IBGZPJMESA-N 457.534 5.213 0 40 JKAB O=C(Nc1ccc(C(=O)N(Cc2ccccn2)c2ccc(Br)cc2)cc1)C1CC1 59782268 CRERMUSQHUPLRQ-UHFFFAOYSA-N 450.336 5.040 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)N(C)Cc1cccc(Cl)c1Cl 62657037 PZIZZVWAQDOCTK-HNNXBMFYSA-N 491.440 6.358 0 40 JKAB O=C(CSc1ccc(-c2cccc(Br)c2)nn1)c1ccc(Br)s1 67206906 WKVQFXAJPSNDPI-UHFFFAOYSA-N 470.211 5.705 0 40 JKAB CC[C@H](Sc1nc2ccsc2c(=O)n1CCc1ccccc1)C(=O)Nc1cccc(OC)c1 67335215 FPFAOCIDXGPUCE-NRFANRHFSA-N 479.627 5.219 0 40 JKAB Cc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)[C@H](c4cccs4)C3)c(=O)[nH]c3ccccc23)cc1 69383042 VRRSWGPGIKEKAV-NRFANRHFSA-N 485.565 5.108 0 40 JKAB COc1ccc2cc([C@H]3CC(c4cccc(C)c4)=NN3C(=O)c3cccc(Cl)c3)c(Cl)nc2c1 89669218 WIVOPTRFZATKCS-RUZDIDTESA-N 490.390 6.850 0 40 JKAB CC(=O)N(c1nc(/C=C2/N=C(c3ccc4ccccc4c3)OC2=O)cs1)c1ccccc1F 96935589 FWNWPZJBFIXOFT-FYJGNVAPSA-N 457.486 5.465 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(O)=C2[C@H]1c1ccc(Cl)cc1 100426208 QQWJBMJEMJJMIA-ACSYHNTCSA-N 486.999 7.309 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(CC)cc4)[C@H]3C2=O)cc1 101087855 ZFEIGZFMWSEKRO-ZNZIZOMTSA-N 456.542 5.089 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=O)N(c4ccccc4)[C@@]2(C)Oc2ccc(Cl)cc23)c(C)c1 101353219 BJHBCTDJKMEQTF-FXSPECFOSA-N 461.949 5.591 0 40 JKAB Cc1ccc(C2=C[C@H](c3ccccc3Cl)n3nc(NS(=O)(=O)c4ccc(C)cc4)nc3N2)cc1 101524278 QWPSCIZLZZVNBW-HSZRJFAPSA-N 492.004 5.405 0 40 JKAB COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1O 102723951 KQDXHFBZPJLGBX-QHCPKHFHSA-N 459.546 5.754 0 40 JKAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H](C(C)(C)C)CC[C@H]4c4c([nH]c5ccccc45)[C@@H]3C2=O)cc1 102955061 NGHZDEOYHINSAY-YLHMJYMVSA-N 484.596 5.926 0 40 JKAB Clc1ccc(COc2ccc(Cl)cc2CNc2ccc(Cl)cc2Cl)c(Cl)c1 106971731 RZPUUHNGYFNTFX-UHFFFAOYSA-N 461.603 8.145 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)COC(=O)C[C@H]3C[C@H]4CC[C@H]3C4)n(-c3ccccc3)n2)cc1C 108858464 FFTDVMPPOXIRSV-RJGXRXQPSA-N 471.601 5.773 0 40 JKAB CCOC(=O)c1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)sc2c1CCCC2 142397230 ZGFUEDSCTFQABQ-OPWKESLNSA-N 483.589 5.200 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 222491500 GGMNXXMASOJVOC-FQEVSTJZSA-N 495.845 5.122 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C(C)C)o2)c(Br)c1 222850060 MWQZXPWIRPINRX-LEWJYISDSA-N 456.409 5.793 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br 223030444 PRBUMDJSNYEQAS-KRWDZBQOSA-N 495.845 5.123 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1 223118589 UUEBXGGGCRNQHF-GOTSBHOMSA-N 482.005 5.998 0 40 JKAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223137552 VDZGWJBCLXAAGH-HHHXNRCGSA-N 477.048 5.829 0 40 JKAB O=C(NCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223217248 HTSPNIDOCJQKHB-LJAQVGFWSA-N 496.582 5.161 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1C(C)C 223327109 PUIQVDWHMLMCPI-GOSISDBHSA-N 486.659 5.505 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccccc1 223400873 JTHIYNBKVAMCBA-RPWUZVMVSA-N 480.420 6.821 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223406790 FMHYBONFNBSFPN-LJQANCHMSA-N 491.503 6.557 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 223459009 PQYVLHMWDAASIC-QHCPKHFHSA-N 472.629 5.551 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 223479787 KRSCXWKGCTXCRJ-QFIPXVFZSA-N 479.448 5.875 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 223874560 RGSPTAMBFVYUOO-DHIUTWEWSA-N 482.392 6.531 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc(C)c3C)ccc2Cl)c1 223922592 SHRJGLIFHCPGJA-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223937120 GPTPLIVKFRMDED-KRWDZBQOSA-N 463.405 5.157 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 223962946 VPDMOSCNNCKGAK-SFHVURJKSA-N 451.032 5.704 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Cl)c2)N1c1ccc2c(c1)OCO2 224006406 WYDKRLNLDXJNMG-RPWUZVMVSA-N 474.973 5.432 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224033916 PUAIVNSHCWPFLY-QHCPKHFHSA-N 461.071 5.339 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 224066620 BPYNSLQOJKBFMU-SANMLTNESA-N 479.020 5.194 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224193181 MQLUKRWXFLCIAN-VWLOTQADSA-N 481.011 5.576 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 224196173 AYCVOVIDCPHPGS-AREMUKBSSA-N 479.020 5.194 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224251825 ZCWKMNRTMMHDHS-SSEXGKCCSA-N 498.711 6.606 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1 224270898 OYYORZYKKZSVJC-QHCPKHFHSA-N 487.438 5.003 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 224272139 PBLAHMFCXIGUCY-SANMLTNESA-N 458.602 5.393 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)c1 224314205 KVXFRBFPNLWDMT-FQLXRVMXSA-N 474.633 6.819 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 224397551 LUVJTZWWWLXNCD-DEOSSOPVSA-N 456.627 5.315 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1COc1ccc(-c2ccccc2)cc1 224554514 QJPRSYYXBCESBU-UHFFFAOYSA-N 471.984 7.545 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 224633311 QDRLRWDRXLVERP-HSZRJFAPSA-N 479.061 5.600 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1Br 224665189 FSDGRGSXSMLLLO-KRWDZBQOSA-N 493.417 5.032 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224666530 LIAOQCHAPOWEIK-FQEVSTJZSA-N 455.042 5.872 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224749602 FSBLMMUBXZYMBL-IBGZPJMESA-N 487.438 5.003 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)ccc1Cl 224758349 JCZZFFSWAAAWTE-SANMLTNESA-N 479.020 5.192 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 224817158 DEXZFHYIPPISFA-FQEVSTJZSA-N 485.068 5.883 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3c(C)cc(C)cc3C)S(C)(=O)=O)cc2)c(C)c1 224826226 ULDYTFNQAACUEK-UHFFFAOYSA-N 494.657 5.004 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 224872750 RWLZJYHPIWWLPW-VWLOTQADSA-N 499.438 5.537 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl 224909320 BEOHVQUHWWURIN-JOCHJYFZSA-N 465.421 5.124 0 40 JKAB CCCCc1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)cc1 224946499 MBAARYDSVXVCFZ-UHFFFAOYSA-N 475.386 7.366 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224951775 ZRLSRNXMQXDKDQ-UHFFFAOYSA-N 488.168 7.330 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 224956286 DPQFXLJKNXYZSI-UHFFFAOYSA-N 476.042 5.147 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224973897 HKLCTLXKCDSDKH-QFIPXVFZSA-N 464.650 5.617 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)s1 224977096 WAVCCJATLRCYKV-RPWUZVMVSA-N 483.106 6.518 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1C1CCCC1 225027808 NCPBYSVMOYFKJU-VXKWHMMOSA-N 458.414 6.564 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225159879 DKXCCCOCHANOAO-GOSISDBHSA-N 465.421 5.323 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1 225191566 OCKNEDIMGRSRNT-QGZVFWFLSA-N 491.857 5.511 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1C 225340750 HRJHIWAYDKKLBN-MUUNZHRXSA-N 486.656 5.547 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 225402095 HXGCTDQEOFDGSB-MHZLTWQESA-N 477.048 5.829 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225408932 LRGLZVICWHKKQE-GOTSBHOMSA-N 472.629 5.549 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 225461586 CABDEKNLPBDHMP-AREMUKBSSA-N 481.011 5.578 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225498330 NSESDGXJYLMSME-DEOSSOPVSA-N 485.024 5.098 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 225515090 QVTIDOXPKDXTAD-NZQKXSOJSA-N 459.030 5.366 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 225729033 UVJOESLSSBNLJM-AREMUKBSSA-N 495.088 5.844 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)C1 225979020 HVPSHZKWXCNWCC-CALCHBBNSA-N 476.065 5.550 0 40 JKAB O=C(c1ccccc1Cn1cccn1)N1CCC(c2cccc(Oc3cccc(F)c3)n2)CC1 257226661 FLPOCBHSYODOPL-UHFFFAOYSA-N 456.521 5.278 0 40 JKAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c(Br)c(Cl)c1O 260755869 CAWYIBRCNXTKMN-GPNNCHTKSA-N 468.804 5.191 0 40 JKAB CSc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccc(Cl)cc2)c1 408544971 KDCQIYGTBMPEIU-UHFFFAOYSA-N 495.073 6.023 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408558135 RUQGTWITFAMCMP-UHFFFAOYSA-N 452.982 6.239 0 40 JKAB CCc1s/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)n(CC)c1-c1ccc(Cl)c(Cl)c1 408560169 CIODERAFTYQTCS-VYIQYICTSA-N 463.474 6.749 0 40 JKAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 408590553 JSGFWEOOECYVEZ-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCc2ccc(Br)cc2)cc1 408606484 IVNIHKSJDJXSTJ-UHFFFAOYSA-N 461.197 6.711 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 408607206 JVTKLFRAZPDHBF-UHFFFAOYSA-N 463.336 6.079 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(OC(C)C)c3)ccc2Cl)c(C)c1 408615327 OZLDOZQEJMVMLJ-UHFFFAOYSA-N 472.994 5.797 0 40 JKAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]12 408620994 KWCJORYQYWKUGC-UBFBPUDLSA-N 462.332 5.133 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc4ccccc34)c(C)c2)cc1 408675423 YLSYEBABYFXRGC-UHFFFAOYSA-N 490.581 5.365 0 40 JKAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1 408676437 NZLMGYZQOFEUNZ-UHFFFAOYSA-N 458.967 5.029 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 408677267 BZBQOEAHVXICOA-UHFFFAOYSA-N 489.391 5.289 0 40 JKAB CC(C)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408681561 XWLKDJKSFMGVJK-UHFFFAOYSA-N 461.008 5.894 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408687280 UBFUNZWURUPYMF-USEHDAJUSA-N 475.759 5.011 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2cccc(C)c2C)c1 408697075 HCMCQSBKHQUWIV-UHFFFAOYSA-N 459.933 5.553 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc4ccccc34)nc2-c2ccc(Cl)cc2)cc1Cl 408698240 MOINVTHSWLAWAQ-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2cccc(Cl)c2C)cc1 408698580 OFJZVMSOOCXEMY-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB O=C(Nc1ccc2sc(C(=O)N3CCCCC3)cc2c1)C(c1ccccc1)c1ccccc1 408713391 WFDRPPWNEDYLQQ-UHFFFAOYSA-N 454.595 6.298 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@H](c4ccccc4)[C@@H]3C2=O)cc1C 408731627 MLNDAHMLGAWXLX-MXYFDVTLSA-N 499.566 5.978 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(-c4cc(C(=O)OC)ccc4Cl)o3)S2)cc1 408780764 JWPCEWDGVXDBQP-NIQJEMAJSA-N 468.962 5.549 0 40 JKAB COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)c2ccccc12 408801597 UVOKNPXCHHQLHW-PZHWKISDSA-N 457.619 6.902 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc1 408839658 VFNWSQICZWVDHL-DEDYPNTBSA-N 496.744 5.975 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408971814 LVWZBNKZSQNRAJ-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccc(F)cc2)c(C)c1 409112494 DBXRNLDDKMEOII-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB CCCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n(-c3ccc(OC)cc3)c(=O)c2c1C 409117804 NFACJUSWHGUNRM-IRXDYDNUSA-N 499.702 5.598 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)c(OCC)c2)c2ccccc21 409136274 SXNCXVCYVFWEIJ-DIBXZPPDSA-N 463.577 7.115 0 40 JKAB O=C(NCCSc1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409167047 IBYIHJLYBDSFBG-GOZGONJHSA-N 454.639 6.505 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409175486 ZOOHUUPZPXNWDA-ALPSWWAKSA-N 470.616 7.902 0 40 JKAB Clc1ccc(NCc2cc(Br)ccc2OCc2cccc3ccccc23)cc1Cl 409193564 GQMYTJBOOAVXLN-UHFFFAOYSA-N 487.224 8.100 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409198601 IJFZAZCJJDPWLA-SRZZPIQSSA-N 483.351 5.674 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Cl)c(Cl)c4)cc3)C(=O)O2)cc1Cl 409202508 TZAXBNNIYAGVAE-FBHDLOMBSA-N 486.738 6.519 0 40 JKAB Cc1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 409247347 NAHDNJQSFNMRIR-PCLIKHOPSA-N 468.940 6.478 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2cccc(Cl)c2C)cc1 409268781 AIGCWNCBYGUIHF-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1cc2cc(Br)ccc2o1 409346580 OZLSLDHRAOMLQB-UHFFFAOYSA-N 471.380 5.513 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 409350188 UOIYHUICILRXES-UHFFFAOYSA-N 493.658 5.657 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)c4ccc(Cl)cc4)C3=O)o2)cc1 409359684 XKKSQUQRVIODAS-NDENLUEZSA-N 469.971 6.312 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1 409371300 BYNFYTIGHIGSDP-PKIWBCANSA-N 452.576 5.464 0 40 JKAB O=C(O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCc1cccc(Br)c1 585266111 JVQIUMYUTHLCFW-UHFFFAOYSA-N 480.406 5.182 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)O)CC4CCCCC4)ccc3O2)cc1 585267398 MKHWFBPXYDHCEH-GDLZYMKVSA-N 463.618 5.853 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)c1ccc(N(C)C)cc1 643585000 ZNUGNCGLSALEOG-VWLOTQADSA-N 479.665 5.335 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CNc3ccccc3Cl)n2-c2ccccc2)cc1 648714 QAOVRBORJZDGAJ-UHFFFAOYSA-N 494.020 5.662 0 40 JKAB COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)cc4Br)sc3n2)c1 661194 XLHOLCROQFJXGJ-UHFFFAOYSA-N 468.376 5.877 0 40 JKAB COc1c(Br)cc(Cl)cc1[C@@H]1Nc2ccccc2-c2nnc(SC)nc2O1 684129 JZLJQPQERKEFNW-MRXNPFEDSA-N 465.760 5.188 0 40 JKAB CC(C)(C)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC(F)F)cc1)CCC3 703661 SBXIZDMOQAJDCT-UHFFFAOYSA-N 464.559 5.245 0 40 JKAB COc1ccc(O[C@H]2C(=O)N(c3ccc(C)c(Cl)c3)[C@H]2c2ccc(OC)c(OC)c2)cc1 729377 DFNXPNJTCPGUHH-BJKOFHAPSA-N 453.922 5.210 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 866517 FSHMKVOCALCREH-UKRRQHHQSA-N 471.302 5.620 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1ccc(Br)o1 879636 CKTQPAULRBXMIB-UHFFFAOYSA-N 490.162 5.402 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccs3)S(=O)(=O)c3cc(Cl)ccc3C)c(=O)[nH]c2c1 914567 JLHKIZGMWYBOAH-UHFFFAOYSA-N 487.046 5.559 0 40 JKAB O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1Cc1ccco1)Nc1ccccc1 929979 BFLBKVDMQHWJHR-UHFFFAOYSA-N 487.507 5.281 0 40 JKAB CCOc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(C)c(C)c1 1331976 CZWKKYWERIJKGJ-HHHXNRCGSA-N 498.558 5.658 0 40 JKAB CCc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2cccc(OC)c2)cc1 1333080 ZMBRUCZVXKRIRA-SANMLTNESA-N 484.531 5.214 0 40 JKAB CC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 1335196 FKVZCRGFQDBHGQ-UHFFFAOYSA-N 488.609 5.047 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccccc2C)cc1 1365133 WDQOOMQENINOOH-RUZDIDTESA-N 491.657 5.914 0 40 JKAB COc1ccc(OC)c2cc(Cc3ccc(N(C)C)cc3)c(=O)c(Cc3ccc(N(C)C)cc3)cc12 1652559 JCKGIYYVOHZAGT-UHFFFAOYSA-N 482.624 5.531 0 40 JKAB O=C(O)c1cc(Cl)ccc1-c1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2 1719580 OIMNBUIMEWNYHL-UHFFFAOYSA-N 474.343 7.182 0 40 JKAB O=C(c1ccccc1)N1CCCC[C@@H](Sc2ncnc3scc(-c4ccc(Cl)cc4)c23)C1=O 1896005 ABHYDWCVUDOEFL-HXUWFJFHSA-N 494.041 6.325 0 40 JKAB COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3C)n2)cc1OC 2120329 JOZYFOXXDDHHNH-UHFFFAOYSA-N 465.553 5.681 0 40 JKAB biogenic CC[C@@H](C)[C@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 2123804 YVIZJMFPEQMUCW-WZQKQDCOSA-N 475.541 5.371 0 40 JKAB biogenic O=C1c2ccccc2N[C@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)N1c1ccc(F)cc1 2177219 PWVMRYNLGNHWJE-SANMLTNESA-N 493.365 7.483 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1 2235698 YSGCJYJLABSUIG-UHFFFAOYSA-N 483.424 6.534 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1NS(=O)(=O)c1ccccc1 2254591 IFEUZYWWGZZVSA-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB CC(C)CCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 2285570 YSIYAIUQHOXPIN-UHFFFAOYSA-N 468.648 5.144 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)cc1 2346240 KQPQDSIJVHKCFP-SFHVURJKSA-N 460.578 6.318 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)cc1Cl 2349344 ZYRPTAZCQGSBQE-UHFFFAOYSA-N 489.786 7.839 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(O)cc1)c1cc(Cl)ccc1Cl 2350232 IKVMZJFVNGZDRZ-UHFFFAOYSA-N 461.330 5.187 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3Cl)c2c(=O)n1Cc1ccccc1)NC1CC1 2622396 PPUVUTYILVIVDD-UHFFFAOYSA-N 482.030 5.197 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(Cl)c4)n2)Cc2ccccc2O3)cc1 2691153 XWMXAMSDWBSMAG-UHFFFAOYSA-N 473.985 6.533 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OCC 2703513 WZEHUPIAHMWEKF-RUZDIDTESA-N 470.525 5.515 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3c(oc4ccccc43)c2=O)cc1 2713469 ZWYWVPWABLESIC-UHFFFAOYSA-N 499.592 5.547 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(NCCc4ccc(Cl)cc4)ncnc32)cc1 2714706 GTLQWVNMAPKHSG-UHFFFAOYSA-N 454.961 6.404 0 40 JKAB O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1cccc(COCC(F)(F)F)c1 2792731 CVMRDORXUWAJHA-UHFFFAOYSA-N 458.408 5.743 0 40 JKAB CCc1ccccc1NCC(=O)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1 2887752 NWIUKFIGLOUWIX-UHFFFAOYSA-N 453.917 6.019 0 40 JKAB O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)c1ccc(Cl)c(Cl)c1 2889297 RFVDFJVXLSEAJR-UHFFFAOYSA-N 454.791 6.393 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)c(C)c1 3274812 GBPUOKLDQFDJPV-UHFFFAOYSA-N 499.478 6.560 0 40 JKAB COc1cccc(NC(=O)[C@@H](OC(=O)c2oc3ccc(Br)cc3c2C)c2ccccc2)c1 3285335 NUUWTHJWSLVWHU-QHCPKHFHSA-N 494.341 6.049 0 40 JKAB COc1cccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccccc3)o2)c1 3285858 SJCYDGITMQGKGB-UHFFFAOYSA-N 454.935 5.449 0 40 JKAB CCOc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2)nc2ccccc2c1=O 3351044 HCDQENSIYHJHIQ-UHFFFAOYSA-N 465.962 5.169 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3ccc(OC)cc3)c2c1C 3365506 JVYSTBSOCDNYEZ-UHFFFAOYSA-N 465.600 6.221 0 40 JKAB O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1 3395835 GKHIDHOGMGNUIR-UHFFFAOYSA-N 496.379 5.024 0 40 JKAB C[C@H]1CCc2c(sc3nc(CSc4nnc(-c5ccccc5)n4Cc4ccco4)[nH]c(=O)c23)C1 3415383 HCZLVIYVTWLGBW-HNNXBMFYSA-N 489.626 5.302 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 3433139 HKSCPHMFHFXABR-SANMLTNESA-N 478.907 5.938 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)nc1C 3655733 JHGJOMIBMFHYMR-NRFANRHFSA-N 488.565 5.410 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1 3865079 DQRWNVQUCUAZIB-QUJURTLXSA-N 464.627 7.825 0 40 JKAB CC(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@@]32[C@H]2CC[C@]3(C)C(=CC[C@@H]3c3ccoc3)[C@@]21C 5463723 PIMPQSZXVWOOQX-HBJAAHCGSA-N 468.590 5.178 0 40 JKAB c1cc(Oc2ncnc3sc4c(c23)CCCC4)cc(Oc2ncnc3sc4c(c23)CCCC4)c1 6142564 DTLHACBXOKMTPB-UHFFFAOYSA-N 486.622 7.038 0 40 JKAB CN1c2ccccc2C(C)(C)[C@@]12Cc1cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc1O2 6182465 WQGYSSSSZRJMTM-DEOSSOPVSA-N 454.979 5.200 0 40 JKAB COc1ccccc1C(=O)NC(NNc1ccc(Cl)c(Cl)c1)(C(F)(F)F)C(F)(F)F 8445300 XCFCCUBPMNQBTB-UHFFFAOYSA-N 476.204 5.169 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccccc1Cl 8453255 JMPXMGRZPFATID-JPYJTQIMSA-N 470.787 7.202 0 40 JKAB C[C@@H](Oc1ccc(Br)cc1Br)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2 8453330 ZAVSUENWVZIPSD-CYBMUJFWSA-N 487.191 6.189 0 40 JKAB Cc1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 8589828 XCULXLBBYNARNC-UHFFFAOYSA-N 493.032 6.177 0 40 JKAB COc1ccc(NC(=O)C2(N(Cc3ccc(Cl)cc3)C(=O)Cc3ccccc3)CCCCC2)cc1 8694441 NYYWIIGFLQEUIG-UHFFFAOYSA-N 491.031 6.262 0 40 JKAB COCCn1c(SCc2cc3c(cc2Br)OCO3)nnc1-c1ccc(Cl)cc1 8705600 KEETWULGQUMAKA-UHFFFAOYSA-N 482.787 5.028 0 40 JKAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 8766958 IBLBZYWRCSRXRK-HNNXBMFYSA-N 476.023 5.279 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cc1csc(-c2ccc(C)cc2)n1 8770219 GDDBXFQEVWIMAX-UHFFFAOYSA-N 450.482 5.344 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cc(Cl)ccc1Cl 8831979 WLPVVQJLZMPCOR-UHFFFAOYSA-N 455.341 7.186 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)c2C(N)=O)C1 8832456 WFGNTBXICOBWFN-AWEZNQCLSA-N 456.995 6.164 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccccc3C)CC2=O)c1 8871398 CXJKHWUOFABHMB-NRFANRHFSA-N 455.558 5.343 0 40 JKAB Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1N(C)c1ncc(C(F)(F)F)cc1Cl 8873054 SJRNYPSYDBLXBF-UHFFFAOYSA-N 476.713 6.021 0 40 JKAB Cc1ccc(OCCOc2ccc(Cl)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1C 8916509 QEWHAFPSZUCXOE-IWIPYMOSSA-N 476.985 5.185 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)/C=C/c4ccco4)c2)N3)C1 8919571 LWUXCSQWZNPRON-TZUOCQPDSA-N 490.625 6.930 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)/C=C4\NCCc5cc6c(cc54)OCCCO6)cc3)sc2c1 9128843 FWQLOQCKFPSXNN-KQWNVCNZSA-N 483.593 5.558 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(OCc4ccccc4)cc3)[C@@H]2C(=O)N1c1ccccc1 9159526 KPTSLMXGOYHPKY-IARZGTGTSA-N 476.532 5.317 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)n1 9209987 BNZJNKXDMFIXQN-HXUWFJFHSA-N 471.727 6.206 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)c1c(ncn3nc(-c4ccc(Cl)cc4)nc13)O2 9242707 BMUCQKPXUFDCGO-OAQYLSRUSA-N 480.915 5.818 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N3CCc4ccccc43)n2C2CCCCC2)c1 9245819 FNOLRFLOMIFHLJ-UHFFFAOYSA-N 477.634 5.085 0 40 JKAB COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc4ccccc4n32)c1OC 9290220 ZOIJJEZGZLUJLZ-DEOSSOPVSA-N 454.530 5.290 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nnc1-c1cccnc1 9336204 RHLOLWASVFXVSM-MOPGFXCFSA-N 455.587 5.096 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)cc1 9348896 XTWMYHIEGIATNO-VJGNERBWSA-N 484.596 5.824 0 40 JKAB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)Nc1ccccc1-c1ccccc1 9365088 HJHFTVVKIPAXJI-MRXNPFEDSA-N 465.962 6.088 0 40 JKAB Cc1cc2oc(=O)c(CC(=O)N(C)CCc3ccccn3)c(C)c2c2occ(-c3ccccc3)c12 9421905 JPWMNKCRTIYWDQ-UHFFFAOYSA-N 466.537 5.462 0 40 JKAB Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSCc2ccccc2)cc1 9443947 FXVJIHMXROMDLX-XMMPIXPASA-N 479.443 6.369 0 40 JKAB Cc1cccc(COc2c(Cl)cc(Cl)cc2/C=c2/sc3nc4ccccc4n3c2=O)c1 9462729 WJWSSDZGLXFBFQ-SRZZPIQSSA-N 467.377 5.651 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(Cc3cccs3)n2C2CC2)c2ccccc2)c1 9586914 PALZZZAOJGKVJF-DEOSSOPVSA-N 474.655 6.354 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1nnc(-c2cccs2)o1 9588794 PABAGQYMUDLGKQ-AWEZNQCLSA-N 465.991 6.553 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)cc12 9597108 UMTSJGGATHBPAB-UHFFFAOYSA-N 494.882 5.258 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)Nc1ccc2c(c1)OCCO2 9631810 DKGYOEGXNCAKCR-UHFFFAOYSA-N 492.988 5.149 0 40 JKAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1cc(C(F)(F)F)ccc1Cl 9633406 WGGJWMILUUJPPU-UHFFFAOYSA-N 458.918 5.553 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nnc(C3CC3)o2)cc1 10028584 CBKSHUAIBLDUMP-DEOSSOPVSA-N 484.581 5.579 0 40 JKAB Cc1nnc(SCC(=O)N(Cc2ccc(F)cc2)c2nc(-c3ccccc3)cs2)n1C1CC1 10109594 RAUIAUQLQQTUCI-UHFFFAOYSA-N 479.606 5.510 0 40 JKAB CCOc1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 10294635 FLCMFGYTPCQSIL-UHFFFAOYSA-N 479.385 5.226 0 40 JKAB CN1C(=O)[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2c3ccccc3O[C@@]13CCCC[C@@H]23 12378388 ZCDLMRWPLDMLNU-XAVAHWMLSA-N 480.608 5.366 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccccc1F 12476019 AFPUHZZBRJFLEU-VWLOTQADSA-N 468.569 5.792 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 12555763 UYCFBKYRHMVDHN-QGZVFWFLSA-N 481.543 6.173 0 40 JKAB COc1cc(C)ccc1NC(=O)Nc1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1 12643864 QYJLLNYVHYYJKU-UHFFFAOYSA-N 458.518 5.518 0 40 JKAB COc1ccccc1-c1nnc(SCc2csc(-c3ccccc3)n2)n1CCc1ccccc1 12681264 BXLMQLHYBSZMJG-UHFFFAOYSA-N 484.650 6.612 0 40 JKAB CSc1ncccc1C(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 12778991 CRRBIGBSCBUXLJ-INIZCTEOSA-N 490.448 5.515 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)N3c4ccccc4SC[C@H]3c3ccccc3)o2)cc1 13008957 BRPCZILFDHEDEB-QFIPXVFZSA-N 489.622 5.641 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)NCCc1cccs1 13014502 NSFFVZCCGNELIM-QGZVFWFLSA-N 466.607 5.034 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(Cl)c2)cc1OC 13026348 PESJXOJRGASCRW-DEOSSOPVSA-N 482.964 5.397 0 40 JKAB C[C@H](NC(=O)CN(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2ccccc2c1 13040317 UEPGKYJQBNOYLK-HNNXBMFYSA-N 477.914 5.260 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccccc3)o2)cc1 13062693 OGILIMOLLBPEJS-QHCPKHFHSA-N 470.554 5.215 0 40 JKAB O=C(COc1ccccc1C(=O)N[C@H]1CCSc2ccccc21)Nc1cccc(C(F)(F)F)c1 13095592 JKANWCUONAGBSW-FQEVSTJZSA-N 486.515 5.690 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H](c3ccc(F)cc3)Nc3ncnn32)cc1 13097425 AZYAKIGXHXJERC-JWQCQUIFSA-N 466.520 5.425 0 40 JKAB COC[C@H](C)n1c(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nc2ccccc2c1=O 13141070 MUMDUWPMZGQBKE-SBUREZEXSA-N 477.561 5.215 0 40 JKAB COc1ccc2cc(CN(C3CCCC3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498737 XHLIVIVGLIQAKY-RUZDIDTESA-N 478.641 5.170 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500800 RIMFKTSVWZQURC-AREMUKBSSA-N 496.615 5.316 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4ccccc4I)c3)nc2c1 13562828 MTLWUFXCQWGTDH-UHFFFAOYSA-N 482.321 6.277 0 40 JKAB COCc1nn2c3c(nnc2c1-c1ccc(Br)cc1)C(=O)C[C@@H](/C=C/c1ccccc1)C3 13610848 NMEAOGORXXMDIG-OZSKJFCKSA-N 489.373 5.159 0 40 JKAB O=C(CSc1ccc2ccccc2c1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 14136745 LBZRKHBGEIOFDC-UHFFFAOYSA-N 461.008 5.009 0 40 JKAB Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)NCc4ccco4)c(Cl)cc3Cl)cc2s1 14240646 JADXEYIARHZXRD-UHFFFAOYSA-N 496.397 5.235 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1 14278974 JCOMBAJXILDGEU-KPKJPENVSA-N 490.353 6.191 0 40 JKAB CN(Cc1nc2ccccc2s1)C(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 15091511 DYACKLHYNOUSBS-UHFFFAOYSA-N 471.991 5.023 0 40 JKAB COc1ccc(C(=O)c2oc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3c2C)cc1OC 15729531 MZFMLBSWWNSRLH-UHFFFAOYSA-N 471.553 6.539 0 40 JKAB biogenic CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCc1cc(=O)c2ccc(C)c(C)c2[nH]1 15865321 ADDWPLFCMYSRIP-UHFFFAOYSA-N 483.037 5.898 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3nccs3)n2[C@H](C)CCCC(C)C)cc1 15913547 ZBPSUWCGNZWGIZ-GOSISDBHSA-N 487.695 5.994 0 40 JKAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1-c1nc2ccccc2s1 15934645 QWHXHUMFIGVPBS-UHFFFAOYSA-N 480.387 5.437 0 40 JKAB Cc1cc(OC(=O)[C@@H](C)NC(=O)OCc2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 16042177 SOTQNEUHKLBTQS-HXUWFJFHSA-N 485.536 5.221 0 40 JKAB biogenic Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c(Cl)cc12 16042847 DUXPIHBRMQKISG-HSZRJFAPSA-N 499.991 5.800 0 40 JKAB biogenic CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)C3c4ccccc4-c4ccccc43)cc2)cc1 16157628 BOARGQKWLFWZTA-UHFFFAOYSA-N 460.577 6.987 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1Cl 16194508 IINUIKDYMOTNSW-UHFFFAOYSA-N 484.383 5.217 0 40 JKAB Cc1cccc(-n2c(SCc3nc4ccccc4c(=O)[nH]3)nnc2-c2ccc(Cl)cc2)c1 16246202 IZIWCEIBZILSQL-UHFFFAOYSA-N 459.962 5.425 0 40 JKAB C[C@H](NCc1c(OCc2ccccc2Cl)ccc2ccccc12)C12CC3CC(CC(C3)C1)C2 16576112 FKFVOYCSJGMUQP-PWHYTNLZSA-N 460.061 7.767 0 40 JKAB COc1cccc(NC(=O)Cn2nc(CSc3ccc(C)cc3)n(-c3cccc(C)c3)c2=S)c1 16769508 UMHRKBKQKDOOLP-UHFFFAOYSA-N 490.654 5.960 0 40 JKAB CCN(CC)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2c(C)cccc2s1 17287576 QLQBJSYQJSGJHU-UHFFFAOYSA-N 471.626 5.824 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 17729594 DGPDLHVHLXWXGT-IQMFZBJNSA-N 467.518 5.010 0 40 JKAB biogenic Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)N2C[C@H](C)O[C@H](C)C2)n1C1CCCCC1 18187946 HHBOQDKFXNPMHP-HDICACEKSA-N 493.073 5.052 0 40 JKAB Clc1ccc(N2C(c3ccccc3)=NN(c3ccccc3)[C@@H]2c2ccc3c(c2)OCO3)cc1 19117355 RYJJBFHNZBDHPB-HHHXNRCGSA-N 453.929 6.456 0 40 JKAB COc1ccc2[nH]cc(CCNC3=C(C(=O)Nc4ccc(C)cc4)Cc4cc(OC)c(OC)cc43)c2c1 19944002 RDRGPWIUYNMRPJ-UHFFFAOYSA-N 497.595 5.240 0 40 JKAB COc1cc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1-c1ccc(CO)o1 20143710 BPMUEEWSXOOBEN-UHFFFAOYSA-N 467.477 5.473 0 40 JKAB Cc1nc(-c2ccccc2)sc1-c1ccc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nn1 20515741 BDFOTWJDXIGZHJ-UHFFFAOYSA-N 486.544 6.325 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(CCc2ccc(Cl)cc2Cl)C4)cc1 20610192 HVPADWBHYGEWCK-UHFFFAOYSA-N 482.363 6.170 0 40 JKAB biogenic O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1sc2cc(Cl)ccc2c1Cl 20610371 AIHXYTXVVHWRDE-UHFFFAOYSA-N 457.317 6.333 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2)CC1 20968841 XOHJDNLVSKZTCW-ACCUITESSA-N 477.992 5.619 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccc(F)cc2)[C@@H]3c2ccc(OCC)cc2)cc1 21487052 MLKPANUBHKBZBM-IQEFUEHOSA-N 498.598 7.060 0 40 JKAB CCN(CC)[C@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(C(C)C)cc1 21807557 OHBBRVSRHSZUOY-HSZRJFAPSA-N 463.578 5.049 0 40 JKAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1Cl 22110609 TUABUNPRYWFUAZ-UHFFFAOYSA-N 488.400 5.641 0 40 JKAB COCCn1c(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)nnc1-c1ccccc1 24842443 MSPDRGWVKMTUJI-UHFFFAOYSA-N 452.624 5.569 0 40 JKAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)Nc2ccc(-c3nnc4n3CCC4)cc2)cc1 24979234 JJOOSFAHFWEJQJ-UHFFFAOYSA-N 495.558 5.759 0 40 JKAB Cc1nc(Oc2ccc(Br)cc2)c(N)c(Oc2ccc(Br)cc2)n1 24985327 YFJNVHFAEYUVEU-UHFFFAOYSA-N 451.118 5.477 0 40 JKAB C[C@H]1CCCC[C@H]1OC(=O)Nc1ccc(Cc2ccc(NC(=O)O[C@@H]3CCCC[C@H]3C)cc2)cc1 25692592 PZGLNYOOHRUUDU-SJRZMVRYSA-N 478.633 7.532 0 40 JKAB Cc1ccc(SCc2nnc(SCC(=O)NC3CCCCC3)n2-c2ccccc2)cc1 27525504 CAVDHWFAHUZYAC-UHFFFAOYSA-N 452.649 5.409 0 40 JKAB COc1ccc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)cc1OC 27833256 KUKMRDHVRSBDRG-UHFFFAOYSA-N 450.922 6.541 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 28807090 QFWPZLSSBOASOM-KRWDZBQOSA-N 460.921 5.080 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)cc1 30582470 HJBZZWGVYMTBSG-UHFFFAOYSA-N 483.568 5.138 0 40 JKAB COc1cc(C(=O)Oc2ccc3c(-c4cc(F)c(F)c(F)c4)noc3c2)cc(OC)c1OC 32095305 SYSZNBBKWLXRDQ-UHFFFAOYSA-N 459.376 5.157 0 40 JKAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1cc(Br)ccc1Cl 32116421 WIDWUNYPEVMNFR-UHFFFAOYSA-N 484.369 5.585 0 40 JKAB CC(C)CCOc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3Cc3ccccc3)C2=O)cc1 32814471 AUWFMOCPZLGJRG-SSEXGKCCSA-N 499.611 5.108 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](C)S[C@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)c1 32854125 ZSWMFEYDJMGWQA-HUUCEWRRSA-N 453.589 5.683 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nccn1-c1cccc(C(=O)Nc2ccccc2)c1 33265121 ULRYOKFUXZGHOS-UHFFFAOYSA-N 472.570 5.254 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc1)=NCC2 33745491 ILRWXKLGOSXUMJ-UHFFFAOYSA-N 484.383 6.243 0 40 JKAB COc1ccc(-c2cc(C(F)F)c3c(N)c(C(=O)c4ccc(Cl)s4)sc3n2)cc1 35324241 DIFQMTLPJUNBQV-UHFFFAOYSA-N 450.919 6.438 0 40 JKAB CC(C)CC(=O)Nc1ccccc1SCc1cc(=O)n2nc(C3CCCCC3)sc2n1 41076606 SPRFOVGPLBDDJJ-UHFFFAOYSA-N 456.637 5.476 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1)Nc1nccs1 44086105 SXFHCKFBYOCASF-UHFFFAOYSA-N 461.399 6.033 0 40 JKAB CCc1ccccc1N(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1 44792790 JQCYYXBFHUAFRZ-UHFFFAOYSA-N 490.669 5.234 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)S(C)(=O)=O)cc1C 44904134 FVQKEHYPDSPCIE-AREMUKBSSA-N 462.615 5.077 0 40 JKAB O=C(c1ccc(-c2ccco2)[nH]c1=O)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1 60302825 CBWGKNCYTHMKIF-UHFFFAOYSA-N 454.313 5.179 0 40 JKAB O=C(Cc1ccc2c(c1)OCO2)N(Cc1ccccn1)c1nc2c(C(F)(F)F)cccc2s1 77099367 XBIMWYWVPIDZHP-UHFFFAOYSA-N 471.460 5.215 0 40 JKAB COc1cc(C(=O)OCc2csc(-c3ccccc3)n2)ccc1OCC(=O)Nc1ccc(F)cc1 89429169 HSFLWKKMDDJOPX-UHFFFAOYSA-N 492.528 5.332 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)c3cc(C)sc3C)N(c3cccc(OC)c3)C2=O)cc1 97997272 RBQHCMMPPHEFHO-YDZHTSKRSA-N 492.622 5.742 0 40 JKAB Cc1cccc(N2C(=S)N[C@H]3c4cc(C)ccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)c1 100030387 XHMXNVUUXHKRIN-FXSPECFOSA-N 478.017 5.756 0 40 JKAB Cc1cc(O)c(C(C)C)cc1NC(=O)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 100891808 NFBXOXWUYBCCEM-SNTCSEMISA-N 473.415 5.112 0 40 JKAB COc1ccc(CCn2cnc3c(c2=N)[C@@H](c2ccccc2)c2ccc4ccccc4c2O3)cc1OC 101103817 NECSIJDSYONSNG-MHZLTWQESA-N 489.575 6.062 0 40 JKAB COC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)[C@H]1[C@@H]2CC[C@H](C2=C(C)C)[C@@H]1C(=O)O 102208843 PWOUHRSFYLGPIH-OIRDONMBSA-N 467.587 5.318 0 40 JKAB COC(=O)c1ccc([C@@H]2Nc3ccc(Cl)cc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(O)=C32)cc1 102648672 IRGPYYOOWYRBFP-DWXRJYCRSA-N 493.390 7.409 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@H](C)CC3=Nc3ccccc3N2C(=O)COc2ccccc2)cc1 102676713 FZPYWGYRJFTIJD-SONOPUAISA-N 468.553 6.177 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OCC(C)C 106732600 OJUKIBKUNHMNFF-MTJSOVHGSA-N 490.419 6.119 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 107735734 DDFKUTQZPVRYOK-UHFFFAOYSA-N 488.653 5.712 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C(=O)N1Cc1ccc(Cl)cc1Cl 214410828 IKYVWMLFDUTXGW-VXLYETTFSA-N 498.309 7.509 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(-c5ccc(C)cc5)c(C)cc4c3N)CC2)cc1 215758856 XBIDKLASCWQUDH-UHFFFAOYSA-N 484.625 5.327 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 222657507 QWTJSWNQHKPQFX-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 222822813 QMAWMZQYSYHVLT-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC(C)C)o2)c(Br)c1 222939882 CPIOCDVPICTBNK-FGZHOGPDSA-N 470.436 6.041 0 40 JKAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223282739 GFKJSOXOYPNAJE-LEWJYISDSA-N 459.040 5.013 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 223412252 RHUDNHYOMGCPRK-GOSISDBHSA-N 479.448 5.829 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 223429787 OVAJHALHHDWPIP-RBJSKKJNSA-N 488.697 5.950 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 223677208 WNDIFWXHIKCMDH-JOCHJYFZSA-N 461.071 5.587 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 223693690 PSLRZIVWYPBSMS-RUZDIDTESA-N 482.665 5.449 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223875161 KBCZVZPKKNQMEU-RPWUZVMVSA-N 461.974 6.186 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1C 223927658 FXSPYIKQGWFKHW-GOSISDBHSA-N 461.433 5.629 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc2c(c1)OCO2 224022585 RHCYITJXNOQDRQ-RPBOFIJWSA-N 454.555 5.087 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224227504 GIDXXMHNVAIRTN-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1C 224279797 NLBGJDQZPQISQN-LOSJGSFVSA-N 457.624 6.620 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1cc(C)cc(C)c1 224293966 LZNVHSSMSUYJIM-CLJLJLNGSA-N 454.599 5.675 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n(-c2cccc(Cl)c2)c1C 224422179 PRDOEITYSFJEJR-IZZNHLLZSA-N 491.035 6.767 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 224424528 XKHPIZYBABCMKO-VWLOTQADSA-N 497.010 5.413 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1cccc2ccccc12 224631281 WPWOZSASONFZLQ-UHFFFAOYSA-N 466.364 7.377 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1CSc1ccccc1 224657821 FJUZCGXTDVOFDV-UHFFFAOYSA-N 453.607 6.897 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCCC1 224817267 HUMLNSTZDRYZBF-FQEVSTJZSA-N 471.041 5.708 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 224871095 FKIFFDFPWLLOQJ-NDEPHWFRSA-N 489.059 5.972 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 224958176 VVWHCBINZQBCIN-KRWDZBQOSA-N 491.440 5.629 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 225040772 WTPRTEZAPCCOQO-IAGOWNOFSA-N 495.845 5.122 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 225148472 WJSLWQVBGBTGFC-RUZDIDTESA-N 471.041 5.592 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1C 225149213 KYWHQXVSOMBMQB-UIOOFZCWSA-N 482.613 5.101 0 40 JKAB COc1ccc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3OC)ccc2c1 225158423 BQIFNKIWOZWJBF-UHFFFAOYSA-N 469.946 6.104 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 225180806 MENBQVOGOZBHIQ-DEOSSOPVSA-N 491.459 5.937 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 225279820 PNPIRHPZSMZVHB-SANMLTNESA-N 463.021 5.439 0 40 JKAB CC(C)CSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)s1 225435254 KARYBJBGUXFNOQ-UHFFFAOYSA-N 497.067 5.017 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225572703 WSRCOINBNZIWFG-OAHLLOKOSA-N 487.880 5.822 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225972752 FBQHVAUNVBPEKP-HDICACEKSA-N 458.075 5.411 0 40 JKAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@H](Cc2cccc3cnccc23)C1 257207461 BHWPHRFHBJTJPX-JOCHJYFZSA-N 470.544 5.284 0 40 JKAB CC(=O)NCCCCCC(=O)N1CCC[C@H]2[C@@H]1C[C@@](C)(Cc1ccc(F)cc1)N2c1ccccc1 257209982 BSQHAVDAAPIGOM-HPUNYJORSA-N 479.640 5.093 0 40 JKAB Cc1ccc(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)cc1NCc1ccncc1 257210236 BTSYLQVUETWVSQ-UHFFFAOYSA-N 450.586 5.645 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@H]21 257265474 LYUNUMYZHOBTKF-MCEPKFBKSA-N 457.611 5.993 0 40 JKAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)CCC2CCCC2)C1)N1CCCCC1 257292023 QJQHFJQONILWET-MHZLTWQESA-N 475.073 5.701 0 40 JKAB CC(C)c1ccc(N(Cc2ccc(C(=O)NC[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)cc1 260841639 BEGIUCHDVOMMAV-NRFANRHFSA-N 464.631 5.310 0 40 JKAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1 408544450 JFHLAPRNPMGHBK-PGRDOPGGSA-N 469.054 5.358 0 40 JKAB O=C(O)c1cc(N(Cc2ccccc2C(F)(F)F)C(=O)c2ccccc2)ccc1N1CCOCC1 408565037 HHNIVZBSTVFBFQ-UHFFFAOYSA-N 484.474 5.087 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2)c1 408595372 RQFLCKBBRGPQLV-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C(=O)N1Cc1ccccc1Br 408602475 OKDGEWBCGRLYDH-VXLYETTFSA-N 476.298 6.224 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C(=O)O)n[nH]1 408634883 XPCLIYITVDDLSC-ODLFYWEKSA-N 497.916 5.310 0 40 JKAB O=C(Cn1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)c2ccccc21)Nc1ccc(F)cc1 408635337 ZNLVGQIAYVFQCK-QRVIBDJDSA-N 487.512 5.778 0 40 JKAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)cc1 408642110 NUEVCOUWBJWRCL-FQEVSTJZSA-N 472.585 6.167 0 40 JKAB Cc1cc(NC(=O)COC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)c2ccccc2)c(C)cc1Br 408664748 TVXBLKBGBQWRDB-JRSMBCBASA-N 484.390 5.093 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1cccc(C(F)(F)F)c1 408672401 WJIZQAHZVQTKKZ-UHFFFAOYSA-N 484.861 6.370 0 40 JKAB C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@@H]12 408679424 FAMMXHVRIDWTLU-DUXSXAKTSA-N 477.775 5.401 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Cl)c3C)nn2-c2cc(Cl)ccc2C)cc1 408697397 GZHYWQTWACGZKV-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(COC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1)c1ccccc1 408699374 WMTHLNMMQGJRAH-UHFFFAOYSA-N 486.742 5.934 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4ccccc4c3)cc2)cc1 408702012 JJGRHVBXVLKYEM-UHFFFAOYSA-N 462.596 5.639 0 40 JKAB CN(C)c1ccc(NC(=O)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 408735923 YQZSHVRJPFXSII-UHFFFAOYSA-N 459.553 6.674 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)S1 408797216 BXUHTSPTQUQQCZ-UHFFFAOYSA-N 486.592 6.217 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(OCCC(=O)O)cc2)C1=O 408819255 YUMQYFPJVXYNQO-GXEQYHJJSA-N 465.595 5.594 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 408831858 VQVZKYWTDVMRFT-XMMPIXPASA-N 471.409 5.698 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC(C)C 409170156 UJLYLJOLXPHSCM-CIAFOILYSA-N 486.615 5.269 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)cc1 409180841 WKMYLNXQLQQANI-BUVRLJJBSA-N 490.556 5.642 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(CNc3ccc(C)c(Cl)c3)cc2Br)c1 409263511 HJKYTQWEUUWXME-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 409390176 SXNLWIRTINGUNO-UHFFFAOYSA-N 489.012 5.434 0 40 JKAB CCOc1ccc(CN2CCC(Nc3nc(C)nc4sc(C)cc34)CC2)cc1Cn1ccnc1 585293466 XODHWHFXPQIXAA-UHFFFAOYSA-N 476.650 5.028 0 40 JKAB CCC(CC)CN1CCC2(CCCCc3ccccc3OCCN(Cc3ccc(OC)cc3)C2)CC1 643581521 KMBVYDIGPNNWEC-UHFFFAOYSA-N 492.748 6.821 0 40 JKAB C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1cccc(O)c1)CC(=O)O3 1614471123 YMBWRXAYJBJLRR-IIBYNOLFSA-N 464.514 5.021 0 40 JKAB biogenic Cc1cc(C)n(CCCOc2cccc(CN3CCC(O)(COc4cccc(Cl)c4)CC3)c2)n1 2037931596 XPOFKWKXFQCNFS-UHFFFAOYSA-N 484.040 5.028 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(Cl)cc1Cl 724984 GJFQLQIKJAUFDM-UHFFFAOYSA-N 460.386 5.270 0 40 JKAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c12 875346 BPWRRPUUPOXJPF-LJQANCHMSA-N 459.590 5.614 0 40 JKAB COc1ccc(-c2csc(N(Cc3ccccc3)C(=O)COc3ccc(Cl)cc3)n2)cc1 929098 QHDOLDAQTAJTRT-UHFFFAOYSA-N 464.974 6.084 0 40 JKAB O=C(CSCc1ccco1)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl 1082932 LCJPKHYEFAXBES-UHFFFAOYSA-N 464.768 5.798 0 40 JKAB Cc1cccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)c4cccc(F)c4)sc3nc12 1364156 HIXCOTGNBSWUJY-UHFFFAOYSA-N 461.562 5.603 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1 1840342 PQSSOWCXVPLBTA-JXMROGBWSA-N 480.347 6.736 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4Cl)c3)nc2c1 1865862 MTYSZXHMWSNCJF-CQSZACIVSA-N 498.435 7.442 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 2074594 LIMIKBIGUGTCNP-UHFFFAOYSA-N 457.599 5.300 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccc(C)cc2)cc1 2076060 FSSJLAOMADAMDY-UHFFFAOYSA-N 474.582 5.381 0 40 JKAB Cc1c(OCc2ccc(Cl)cc2Cl)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 2113573 IDKNGDQQSUSMFL-UHFFFAOYSA-N 479.315 6.761 0 40 JKAB biogenic CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1OCCOc1ccc(C)c(C)c1 2179834 YUQJKZVJVWPRPH-UHFFFAOYSA-N 476.598 5.614 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Cl)c1OCCOc1ccccc1 2180117 PEOWTQZKTDJGHA-CJLVFECKSA-N 463.917 5.541 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)cc2Cl)sc2nc(N3CCOCC3)c3c(c12)CCCC3 2240583 PAFZBJZMFCSCQX-UHFFFAOYSA-N 477.417 5.153 0 40 JKAB COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2F)cc1COc1ccccc1F 2276049 MIVUQMFLDNEWBI-HHHXNRCGSA-N 472.491 6.324 0 40 JKAB CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2336353 SCNTYSUYVQOFDO-MRXNPFEDSA-N 483.538 6.119 0 40 JKAB C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(I)cc1 2345461 RQEXEOZBAZISOF-IERDGZPVSA-N 468.338 5.883 0 40 JKAB O=C(N[C@H](c1ccccc1)c1ccc(Br)cc1)C(O)(c1ccccc1)c1ccccc1 2375727 TWGWTTZNKDHFCY-RUZDIDTESA-N 472.382 5.591 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nnc2-c2cccc(C)c2)cc1 2448387 LKKHCNXKPGALLU-UHFFFAOYSA-N 472.614 6.106 0 40 JKAB Cc1ccc(NC(=O)CSCc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)cc1C 2651789 SXQUDKFKPFOJAT-RUZDIDTESA-N 498.442 6.546 0 40 JKAB CC[C@H](c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1-c1ccccc1)N(C)C 2726060 PWNYCOABIHULHH-GOSISDBHSA-N 497.974 5.683 0 40 JKAB CC(C)(C)c1ccc(CSC2=Nc3ccccc3C3=N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N23)cc1 2964251 CUPBLNCTSUUDCC-SANMLTNESA-N 492.648 6.600 0 40 JKAB Cc1cc2nc(-c3cccc(/N=C/c4ccc(I)cc4)c3)oc2cc1C 3060113 VOLKXFMGTPPTDC-ZMOGYAJESA-N 452.295 6.467 0 40 JKAB Clc1snc(C(Cl)(Cl)C(Cl)(Cl)c2nsc(Cl)c2Cl)c1Cl 3115846 HXSSRSCWMDMRMN-UHFFFAOYSA-N 471.860 7.174 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cccnc1Sc1ncc(C(F)(F)F)cc1Cl 3135017 LJGLINSBMCJBKH-UHFFFAOYSA-N 478.710 6.859 0 40 JKAB CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1CC 3290853 FOTVAWGXCOEPQX-UHFFFAOYSA-N 478.898 6.217 0 40 JKAB O=C(COC(=O)[C@@H](Sc1ccccc1)c1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl 3293867 LJJKRKSBCYXTOX-IBGZPJMESA-N 480.895 5.769 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N1c2ccccc2C[C@@H]1C 3316263 BKMCQCOBJKORSD-IBGZPJMESA-N 482.625 5.646 0 40 JKAB Cc1ccc(-c2csc(NC(=O)COC(=O)c3c4c(nc5ccccc35)CC[C@@H](C)C4)n2)cc1C 3339166 AVYAZOMTSRSEJX-MRXNPFEDSA-N 485.609 5.895 0 40 JKAB COc1ccccc1C(=O)COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12 3362895 CLGMRVNYQKNPLW-UHFFFAOYSA-N 463.436 5.552 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)c1 3363060 YYLIOHAPDLYUTH-UHFFFAOYSA-N 479.627 5.165 0 40 JKAB CCCn1c(=O)c2ccccc2n2c(S[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)nnc12 3375297 BSLHGXDRICMAFL-RUZDIDTESA-N 493.592 5.652 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2Cl)[C@@H](C)c2ccccc2)cc1C 3414636 NCUKTWVKAWWAFL-SFHVURJKSA-N 474.985 5.487 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)Nc1ccccc1-c1ccccc1 3449280 FBWZNDIOLKERKQ-UHFFFAOYSA-N 455.583 5.909 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N1c2ccccc2C[C@H]1C 3530405 YUFNXMFKGCGYKS-QGZVFWFLSA-N 470.956 5.998 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1OCC 3643751 XJGZCGRWYJXRHS-JOCHJYFZSA-N 491.569 5.280 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4c(F)cccc4Cl)ncnc32)cc1 3658777 LLXMBXQETFZYRJ-UHFFFAOYSA-N 490.003 7.571 0 40 JKAB CCn1nc(C)c(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C 4375071 AASTWJDSVIWDFE-UHFFFAOYSA-N 453.490 5.100 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccc(Cl)cc2)cc1 6245376 DSVLYUJZXXQEIW-UHFFFAOYSA-N 478.021 5.250 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 6443317 NWGAMWLGXFHYCH-UHFFFAOYSA-N 463.603 5.155 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc(-c2ccc(F)cc2)nc2c(C)cccc12 6860427 KOPJINXHBMHGKI-UHFFFAOYSA-N 459.590 6.600 0 40 JKAB CCc1cccc2c(SCC(=O)Nc3ccccc3-c3ccccc3)nc(-c3ccccc3)nc12 6860554 PQKSRZPFVJUWKM-UHFFFAOYSA-N 475.617 7.257 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1CN(C(=O)c1ccccc1)c1cccc2ccccc12 8445922 ZRZHJQRSBJHPRY-UHFFFAOYSA-N 451.957 6.834 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1 8672347 QPQGCGBDBCJRSH-UHFFFAOYSA-N 455.986 5.537 0 40 JKAB aggregator CCOc1ccc(C(=O)Nc2ccc3nc(SCCOc4ccccc4)sc3c2)cc1 8673990 ZIEQAOWIHITOSR-UHFFFAOYSA-N 450.585 6.118 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810460 APZXKXOFQCZXAN-UHFFFAOYSA-N 460.958 5.657 0 40 JKAB COc1ccc([C@H]2Oc3c(ccc4cc(OC)c(OC)cc34)-c3cc(OC)c(OC)cc32)cc1 8816566 YVWNXSFVLAPWCA-HHHXNRCGSA-N 458.510 6.032 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)nc2c1 8833120 DFHHZCKVTNLFBN-UHFFFAOYSA-N 485.996 7.045 0 40 JKAB CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2Cl)CC1 8902272 TUBNLUHQRNCCJT-UHFFFAOYSA-N 474.786 5.367 0 40 JKAB CCc1ccc(-c2noc(CSc3nnc(-c4ccc(OC)cc4)n3C[C@@H]3CCCO3)n2)cc1 8935986 YTXCJFRTBCXQCL-NRFANRHFSA-N 477.590 5.037 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1 9064967 OFUZUOOQIRITHT-XNTDXEJSSA-N 471.651 6.922 0 40 JKAB O=C(CSc1nnc2n1CCCCC2)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 9126173 QJENNJXWZLDFDN-VWLOTQADSA-N 481.625 5.628 0 40 JKAB O=C(c1ccccc1)[C@@H](Sc1nnc(-c2ccccc2Br)o1)c1ccccc1 9145763 ZGFKNBWNRWTNBS-FQEVSTJZSA-N 451.345 6.215 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(COc4ccc(Cl)cc4)nc3c1[C@@H]2c1ccccc1 9192465 FESLFWPJZSRCLC-JOCHJYFZSA-N 456.889 5.348 0 40 JKAB COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(C)cc(C)c4O)c3[C@@H]2c2ccccc2)cc1OC 9243057 YICSGQQOEZUYAQ-MHZLTWQESA-N 483.568 5.204 0 40 JKAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1c(C)cccc1C 9261582 MWRWMPOMOCLOKX-UHFFFAOYSA-N 450.608 5.103 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cs1 9313658 YDMCDJOOHOPYLF-BWSGXRDBSA-N 489.597 5.366 0 40 JKAB COc1ccc(Cl)cc1C(=O)NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 9416577 KZVIZODFLCSOKY-UHFFFAOYSA-N 471.409 6.672 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)[C@]2(CCC(c3ccc(CC)cc3)=NN2c2ccccc2)S1 9438813 QFZUFBVDISSSQH-MUUNZHRXSA-N 484.625 6.037 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)CC2)c(F)c1 9469242 IQPBFDQMCFOGET-UHFFFAOYSA-N 484.527 5.073 0 40 JKAB S=C(Nc1ccccc1)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccccc4)nn13)CCCC2 9542217 DOEWZRLIVDJQEU-UHFFFAOYSA-N 483.040 7.247 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)NC(=O)Nc2ccccc2F)nnc1-c1cccnc1 9643375 SHSXCGCZHKDYMQ-UHFFFAOYSA-N 490.564 5.032 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)c1ccc2c(c1)CCC2 9729782 FKKYLBKMXYTBJL-HNNXBMFYSA-N 453.995 5.698 0 40 JKAB Cc1sc2nc(S[C@@H](C)C(N)=O)n(Cc3ccccc3)c(=O)c2c1-c1cccc(Cl)c1 9793342 MUYSBKACWCLYAZ-AWEZNQCLSA-N 470.019 5.101 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2cc(C)ccc2O3)cc1 9859720 FXLURDKOSFCIGM-UHFFFAOYSA-N 471.557 6.327 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@H](C)C(=O)Nc3ccccc3)n2)cc1 9908090 XIMBVKDZTPOOST-LJQANCHMSA-N 453.550 5.415 0 40 JKAB COC(=O)c1cc(NCc2c(OCc3ccccc3)ccc3ccccc23)ccc1N1CCOCC1 9933551 ZJWPWJYKYPQDJU-UHFFFAOYSA-N 482.580 5.654 0 40 JKAB O=C(NC1CCCCC1)c1cccc(NC(=O)c2ccccc2OCCOc2ccccc2)c1 10280418 KAGUHOIVLPXZFX-UHFFFAOYSA-N 458.558 5.459 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1 10331637 KIJGLSIFONJESH-UHFFFAOYSA-N 485.049 6.318 0 40 JKAB Cc1ccc2nc(COc3ccc(C(=O)N4CCC[C@@H](c5nc6ccccc6[nH]5)C4)cc3)cn2c1 10547182 DZDQATXCEBEZDC-OAQYLSRUSA-N 465.557 5.118 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(CC)CC)c1 11614731 QEBYDDLLANLDAE-VWLOTQADSA-N 462.590 5.167 0 40 JKAB C[C@H](NC(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1 12134975 PHTBXBBNLVLDAG-QFIPXVFZSA-N 497.668 5.500 0 40 JKAB Clc1ccc(CC2=C3Sc4nnc(-c5ccccc5)n4N3[C@H](c3ccccc3)S2)cc1 12274180 SYZSTVNJNORCTJ-QFIPXVFZSA-N 461.015 6.500 0 40 JKAB O=C(O)c1ccc2nc(N3C(=O)/C(=C/c4ccc(Cl)cc4)N=C3c3ccccc3)sc2c1 12376069 KLLLNIHQZZISQE-UNOMPAQXSA-N 459.914 5.482 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(CCc1ccc(Cl)cc1)C(=O)C(F)(F)F 12490722 YVYHWSKUXQYYKL-LJQANCHMSA-N 456.892 5.057 0 40 JKAB COCCn1c(SCC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)nnc1-c1cccc(C)c1 12733477 UJFKIWGINWKQPH-VWLOTQADSA-N 486.641 5.092 0 40 JKAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1cc(F)ccc1Br 12811294 KUOWNOUXWCRHJB-UHFFFAOYSA-N 464.338 5.430 0 40 JKAB CSc1nnc(SCC(=O)N(Cc2ccccc2)c2nc3c(C)cccc3s2)s1 12846152 WRWBKQBUJDWGSZ-UHFFFAOYSA-N 458.659 5.504 0 40 JKAB Cc1cc(C)cc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c1 12857537 SOEJFDNOQAWGMP-UHFFFAOYSA-N 475.461 5.578 0 40 JKAB CCOC(=O)c1cnc2c(c(C)nn2-c2ccc(Cl)cc2)c1NCc1cccc(C(F)(F)F)c1 12860398 MOOBYQVGLCMJSN-UHFFFAOYSA-N 488.897 6.190 0 40 JKAB Cc1nc(-c2ccc(CCNC(=O)c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)cc2)cs1 12886985 RXHLOSSTIARMOS-UHFFFAOYSA-N 490.938 5.949 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2c(C)cc(C)cc2C)c1 13025912 QXXHJRUKENXMHA-SANMLTNESA-N 460.574 5.660 0 40 JKAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)C(=O)c1ccc(C(C)(C)C)cc1 13031202 KOWLDWAUCVGFEE-UZLBHIALSA-N 485.049 5.890 0 40 JKAB CCOC(=O)c1c(NC(=O)CN2C[C@H](C)C[C@@H](C)C2)sc(C(=O)Nc2ccc(C)cc2C)c1C 13057141 MLHUBWCVTUKBSI-IAGOWNOFSA-N 485.650 5.019 0 40 JKAB CCOc1ccc(-n2c(S[C@H](C)C(=O)c3ccc(CC)cc3)nnc2-c2c[nH]c3ccccc23)cc1 13098862 ZNZDQJYAJUJQMB-LJQANCHMSA-N 496.636 6.740 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2 13130423 KEFDRRIDGHHZPQ-RTUAHOQCSA-N 453.623 5.067 0 40 JKAB Nc1c(-c2ccccc2)c(CN2CCN(c3ccccc3F)CC2)nn1-c1ccc(Cl)cc1 13139713 JUUVNVLRFYSSRZ-UHFFFAOYSA-N 461.972 5.236 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494957 HJEACZYHXYABNY-SANMLTNESA-N 496.590 5.164 0 40 JKAB CCOc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13498193 VPTDFBSSEVADRE-AREMUKBSSA-N 480.605 5.662 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc3ncccc3c2)c1 13505617 KKMAHRBZFKQEGB-NDEPHWFRSA-N 497.664 6.750 0 40 JKAB CCCCc1nc2cc(NC(=O)CCC(=O)OCC)c(C)nc2n1Cc1cccc(C(F)(F)F)c1 13512810 WSBABYUSMOGLFS-UHFFFAOYSA-N 490.526 5.431 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cc(Br)ccc1O 13552545 BHWCPUOXMPMLHV-UHFFFAOYSA-N 454.143 5.293 0 40 JKAB O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)c1ccc(C(F)(F)F)nc1O 14017089 GYZDSSCLPBIEKK-UHFFFAOYSA-N 469.282 5.972 0 40 JKAB O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 14075475 KFIIIZBQJGZKEI-INIZCTEOSA-N 497.642 6.230 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)c(Cl)c1 14270627 CYBNHIGAZHEQRV-UHFFFAOYSA-N 456.354 5.606 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc5ccccc5c4)ccc3o2)c1 14270876 RYZATXRDLVLLNR-UHFFFAOYSA-N 451.551 6.392 0 40 JKAB Cc1ccc(-n2c(SCc3cc(-c4ccc(Cl)cc4)no3)nnc2N2CCOCC2)cc1 14807383 RQSUNPVFLNPODB-UHFFFAOYSA-N 467.982 5.013 0 40 JKAB O=C(COc1ccccc1F)N1N=C2/C(=C/c3cccs3)CCC[C@H]2[C@H]1c1cccs1 15906572 YHXRHIJYBLKGKK-PABCSEEXSA-N 452.576 6.151 0 40 JKAB O=C(NCc1ccccc1)/C(NC(=O)c1ccccc1)=C(/Sc1ccc(Cl)cc1)c1ccccc1 17186030 WUKYVZJMVTXRRI-RQZHXJHFSA-N 499.035 6.547 0 40 JKAB Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc(-c4ccccc4)c3)C(=O)[C@H]2ON1c1ccccc1 18097525 XTKLUZXLKMVELW-FCEKVYKBSA-N 460.533 5.713 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 20069008 VPYUVBZONUAIGD-VQTJNVASSA-N 465.941 5.135 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCSC3CCCCC3)c2)cc1 20112275 SDZBARNISJFGMT-UHFFFAOYSA-N 467.056 5.245 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 20151125 XONVCVIYXNGALN-XBXARRHUSA-N 488.754 7.311 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2F)n2nc(SCc3cccc(C)c3)nc2N1 20181687 XOZZOWTTXBXWFY-XMMPIXPASA-N 485.588 5.946 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2ccc(Cl)cc2C)cc1 20459831 SPCVXHCXKFGIQJ-OAQYLSRUSA-N 485.049 5.646 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCC(Cc2ccccc2)CC1 20744405 OMZQEFNGHBBOSP-MUUNZHRXSA-N 454.570 5.827 0 40 JKAB COc1ccc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC)c(OC)c2)cc1 21117237 AAFRDJYUZDYAAC-FQEVSTJZSA-N 468.600 5.244 0 40 JKAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2nc(CN3CCC(C)CC3)cs2)[C@H]1c1ccccc1OC 21135748 FVKIRZYCGQRVLO-RCZVLFRGSA-N 498.693 5.102 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)cc1 21149599 BKEXTKDQLLWLLE-UHFFFAOYSA-N 480.476 5.651 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(OC)c4)nc3c2)c1 21579607 KVQFUPOTUDZTSN-UHFFFAOYSA-N 475.570 5.809 0 40 JKAB CCOc1cc(CNCc2ccc(OC)cc2)cc(Br)c1OCc1ccc(Cl)cc1 22076749 BFPJLMPSRLDLGF-UHFFFAOYSA-N 490.825 6.379 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c(C)c1 22311547 SCSQKEXMYZISRT-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)COc2ccc(Cl)cc2Cl)cc1 22566382 JNZYEQVYWLEWGH-UHFFFAOYSA-N 459.329 5.177 0 40 JKAB COc1cccc(-c2cc(-c3cccc(OC)c3)n(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)n2)c1 22750331 SQUHRDDTEGZOIN-UHFFFAOYSA-N 492.457 6.292 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(Br)cc3F)o2)cc1Cl 22752562 IBPIXWWJRJDPEF-RMKNXTFCSA-N 493.785 6.336 0 40 JKAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCc2sccc2[C@@H]1c1cccs1 23855550 XEVKSYMXBMSUGW-XMMPIXPASA-N 485.634 5.210 0 40 JKAB CC(=O)NCCc1ccc(-c2csc(NC(=O)c3sc4cc(F)ccc4c3Cl)n2)cc1 24764402 CJBIQGODDQBZEW-UHFFFAOYSA-N 473.982 5.748 0 40 JKAB CCCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 25043492 ICARODQMAOITTH-HXUWFJFHSA-N 499.036 5.236 0 40 JKAB O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccccc1Br)Nc1cccc(Cl)c1 27026292 BMANGFYKRZBPDF-FQEVSTJZSA-N 498.764 5.099 0 40 JKAB O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 27995468 STWDHKWZSWUJGW-QGZVFWFLSA-N 464.370 5.083 0 40 JKAB Clc1ccc2c(c1)nc(CSc1nnc(-c3ccc4c(c3)OCO4)o1)n2Cc1ccccc1 29370709 MWZVDQAHVXWPJD-UHFFFAOYSA-N 476.945 5.809 0 40 JKAB Cc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)c(C)c1 32622470 AUJSIQKFRQEMHX-UHFFFAOYSA-N 475.614 6.928 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccco3)s2)cc1 32624652 SBAVBUNPPIYTBP-UHFFFAOYSA-N 475.570 6.395 0 40 JKAB CCN(CC)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3ccccc3)nc2c1 33077915 HJDRBJRMIVRCSU-UHFFFAOYSA-N 461.562 5.299 0 40 JKAB Cc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCC4)ccc3n2)cc1Cl 33087577 OFFPWQJFFDRROS-UHFFFAOYSA-N 490.050 5.020 0 40 JKAB Cc1cccc2c1C(N(CCOC(=O)c1ccccc1Cl)c1ccccc1Cl)=NS2(=O)=O 33586165 CCTGSFGHWDQZEJ-UHFFFAOYSA-N 489.380 5.114 0 40 JKAB COc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 33668609 UPRWOQSNZUBZSG-UHFFFAOYSA-N 472.488 5.714 0 40 JKAB COc1ccccc1N[C@@H](NC(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 34651274 CAVYSPUIATUHGM-FGEZKYSXSA-N 460.616 5.511 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(C)c(C)c3)cc2Br)cc1 34863453 OXZCNQPILPKZRD-UHFFFAOYSA-N 453.380 6.004 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)n2)cc1Br 34967304 QQZLJLXMUZOFJY-UHFFFAOYSA-N 489.778 6.747 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccc(Br)cc1 35880606 JIDLDYSTKVVWOU-HMAPJEAMSA-N 480.383 6.265 0 40 JKAB COc1cc2c(cc1OC)C(/C=C1/SC(C(=O)c3ccccc3)=NN1c1ccc(C)cc1)=NCC2 36055688 MDIIUYYLFREESR-YZSQISJMSA-N 483.593 5.649 0 40 JKAB COc1ccc(-n2nnc(-c3nc(C)c(C(=O)N4CCC(Cc5ccccc5)CC4)s3)c2C)cc1 38654975 UTQPVDCKNHDZAD-UHFFFAOYSA-N 487.629 5.111 0 40 JKAB Cc1ccc(-c2cnc(CCC(=O)N[C@H](Cc3ccccc3)c3nc4ccccc4[nH]3)o2)cc1C 40032387 AARJLVYEMSAMEO-RUZDIDTESA-N 464.569 5.868 0 40 JKAB COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2C(F)(F)F)ccc1OC(F)F 40134417 UHBCDOUFYYKGDT-UHFFFAOYSA-N 498.379 5.959 0 40 JKAB Cc1ccc(-c2nc(N3CCCN(CCc4ccncc4)CC3)c3oc(-c4ccccc4)nc3n2)cc1 41155318 SMORXJJMXPDEMM-UHFFFAOYSA-N 490.611 5.410 0 40 JKAB CCc1ccc(NC(=O)CCNC(=O)c2nc(SCc3ccc(Cl)cc3)ncc2Cl)cc1 41155409 ZJYMVVSJFJRKEA-UHFFFAOYSA-N 489.428 5.397 0 40 JKAB O=c1c(-c2ccc(Cl)cc2)coc2cc(OCCN3CCN(c4ccccc4)CC3)ccc12 54307030 QAGAMOQNMMTZPN-UHFFFAOYSA-N 460.961 5.314 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1F 57426133 OFSDVVMZPBATOQ-UHFFFAOYSA-N 467.591 5.500 0 40 JKAB CC(=O)c1ccc(NC(=O)CCSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)cc1 57994714 WZZCYNJNJNUKJH-UHFFFAOYSA-N 460.559 5.218 0 40 JKAB Cc1cccc(C(=O)N2CCN(c3c(Cl)ccc4sc(-n5nc(C)cc5C)nc34)CC2)c1 72230147 BOJVVEYEMQSDSP-UHFFFAOYSA-N 466.010 5.023 0 40 JKAB CN(C)CCN(C(=O)c1cc(-c2ccccc2)on1)c1nc2c(C(F)(F)F)cccc2s1 77108012 BCVXJWHPZHHSOO-UHFFFAOYSA-N 460.481 5.179 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(OC)c3ccccc23)cc1 85876266 DSOPOLJPMFTQKV-OAQYLSRUSA-N 494.499 5.777 0 40 JKAB biogenic CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1cccnc1 100429206 RJQDTCOEJWZVDR-SMSORMJASA-N 483.587 7.351 0 40 JKAB C[C@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)c3)C(=O)[C@H]12 101229823 XSRKXFIVPIRANC-DNKZPPIMSA-N 479.532 5.095 0 40 JKAB CC[C@H](C)C(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc(Cl)c2)c2ccccc2)C[C@H]1C 101482245 IAGHJXPZZKYIBB-UNVFRBQDSA-N 461.005 6.899 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(OC(F)(F)F)cc4)[C@H]3C2=O)cc1 102761271 CPVCJMVMLUVMEX-XPWALMASSA-N 498.457 5.035 0 40 JKAB CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)cc1 110703319 NNAUDHYKMUYEAW-HMAPJEAMSA-N 486.424 6.991 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@]2(Cl)C1 118912623 HNIYSGXUFDDONC-JNDVAAQDSA-N 465.162 8.401 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)Cc2cccc(Cl)c2)cc1 137993569 MNJJMPUUPOTWNJ-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CCCC[Sn](CCCC)(SC1=NCCS1)SC1=NCCS1 195906758 NEZLJOHJOMWGEY-UHFFFAOYSA-L 469.355 5.701 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(F)cccc1Cl 223256617 WDZPHGLXTVAGOD-LSDHHAIUSA-N 483.809 5.116 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 223417071 QMUILUXSQKHMLM-MRXNPFEDSA-N 469.840 5.913 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 223463511 LWWDQFMQYZHARV-SVEHJYQDSA-N 470.657 5.709 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 223561725 JCNCBRPPFQDVCL-HXUWFJFHSA-N 451.394 5.096 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 223640342 XURDZWZYHHRQHA-XMMPIXPASA-N 459.030 5.531 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 223647153 XQTLXQYHNSARFI-CUNXSJBXSA-N 493.047 5.582 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 223676313 AJRUIBUWFFBUNO-XMMPIXPASA-N 454.680 5.301 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223749194 KHBGKNXTAZDEDH-NRFANRHFSA-N 483.612 5.056 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 223792566 XNUBBHGCSIBKME-QHCPKHFHSA-N 459.030 5.566 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223847387 BBNVOLRUIGFUAI-RUZDIDTESA-N 491.503 6.773 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1ccc(Oc2ccccc2)nc1 224004419 AFBCACYVNPAVRV-UHFFFAOYSA-N 452.023 6.716 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccccc1F 224112031 FUYSEXWMJPJARA-UHFFFAOYSA-N 472.607 5.303 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224213401 HJGAPKAFPUEAOC-MUUNZHRXSA-N 486.656 5.545 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 224245272 BWEWJHSXBLKGHE-RUZDIDTESA-N 481.061 5.598 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)c1 224249871 PFIFMJWAUVIOOQ-RPBOFIJWSA-N 460.002 6.789 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NCC(C)C 224352287 MMFFHYSDYMZVOQ-GOSISDBHSA-N 481.489 5.725 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224417345 KDLMAKMPBHPHMP-SANMLTNESA-N 460.593 5.231 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1cccc2ccccc12 224629169 PZKWIVKDLHGPBX-UHFFFAOYSA-N 485.580 5.807 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 224643725 DADCQJFVEKZGRV-JOCHJYFZSA-N 452.664 5.403 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Cl)cc3C(F)(F)F)o2)cc1 224913804 FBJTVJLVIDCJDX-UHFFFAOYSA-N 472.850 6.942 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1Cl 224964847 DZMUNRJKHHUHDX-RPWUZVMVSA-N 460.990 5.711 0 40 JKAB COc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224971303 JRSVYZFUXPTRSO-FQEVSTJZSA-N 487.040 5.210 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc[nH]3)cc2Cl)CC1 224977730 FXNAMHBEIVVMCW-GOTSBHOMSA-N 452.027 5.477 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)N1C1CCCC1 225028039 IASRSWFWTWCZTO-YADHBBJMSA-N 458.414 6.564 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225128229 QVIPGBNBCBNFDE-HXUWFJFHSA-N 473.082 5.997 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 225158787 JNOYHPZPGFAUTB-RUZDIDTESA-N 455.042 5.756 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 225247835 XTEHMNNAVUCUHP-QHCPKHFHSA-N 477.432 5.629 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 225279690 POHVSMGUSMMBNW-SJORKVTESA-N 451.394 5.013 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 225314000 JFYOUZTXNGUZKR-CABCVRRESA-N 487.880 6.071 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 225353342 VOLBUGSJJOMIJI-RPBOFIJWSA-N 490.032 5.885 0 40 JKAB Fc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1 225376406 DRTZNJOXZIEBIU-NSOVKSMOSA-N 498.627 6.510 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 225432030 ABOBYRISAZILRL-AREMUKBSSA-N 497.466 6.092 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225488415 UYTHJCFAFSPZGC-VGOFRKELSA-N 481.489 5.949 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1C(C)C 225589145 GWMDSZKLRCMWQM-JWQCQUIFSA-N 479.625 5.221 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 225657157 KVPDEYNCBQATNE-JPYJTQIMSA-N 462.993 5.360 0 40 JKAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)N(Cc1ccccc1)Cc1ccccc1 225804765 QQTUKPUOGRIPJN-UHFFFAOYSA-N 465.475 5.917 0 40 JKAB O=C([C@H]1CCCO1)N1N=C(c2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)C[C@H]1c1ccco1 226782435 LIZXEWPLYILQCO-JTHBVZDNSA-N 487.943 5.298 0 40 JKAB Cc1nc(Cc2ccccc2)sc1C(=O)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257321602 WCIFYSHRAXGMFC-QFIPXVFZSA-N 461.562 5.738 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(Cl)cc2Cl)ccc1C 408547396 JETRJSOZXFCTKT-UHFFFAOYSA-N 463.386 5.341 0 40 JKAB CC(=O)N(Cc1cccc(OCc2ccc(Cl)cc2)c1)c1ccc(N2CCOCC2)c(C(=O)O)c1 408566829 PDYKFMGUXOHCOU-UHFFFAOYSA-N 494.975 5.007 0 40 JKAB CC(C)Oc1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1 408602971 DOKAFVNRJDIHQK-UHFFFAOYSA-N 493.412 5.615 0 40 JKAB CC[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3OC)cc2)C1)C(=O)c1ccccc1 408637475 KXOKKMZVLVXGNY-OFNKIYASSA-N 473.525 5.045 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)N4CCOCC4)c3)c3cccc(C)c3n2)cc1 408684224 OKUDOTHPBUXZOT-UHFFFAOYSA-N 465.553 5.243 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408702785 CWORRCFZBUXDCP-HSZRJFAPSA-N 475.372 6.159 0 40 JKAB C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 408719626 ZZHSKKJNVDXOTM-PJEHFJQTSA-N 467.952 5.666 0 40 JKAB COc1ccc(/C=C2/N=C(c3sc4cc(Br)ccc4c3Cl)OC2=O)cc1O 408840641 ZQVABWMIWLDFPH-WUXMJOGZSA-N 464.724 5.376 0 40 JKAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1 409016045 BECYLZCCKRHAFV-UHFFFAOYSA-N 471.768 5.155 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c2ccc(C)cc2)cc1 409044397 COJWCZPHHFYBCS-ZWHQYRDASA-N 481.595 6.880 0 40 JKAB CCCc1sc2nc(SCC(=O)c3ccc(Cl)cc3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409112123 BNFUFWIFAMASJD-UHFFFAOYSA-N 497.085 6.899 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c(OC(C)C)ccc4ccccc34)C2=O)cc1 409163638 VJTWPWYGNBDRJI-IWIPYMOSSA-N 490.581 5.701 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)cc2)cc1 409179156 NLRRAALFLCBFAM-UHFFFAOYSA-N 493.515 5.506 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 409193253 HXISSCDVJNBFAT-ZSJLEQRSSA-N 459.885 5.312 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4cccc(C)c4)c(Br)c3)C2=O)cc1 409234504 LECJDTOYVJQLCF-OEAKJJBVSA-N 491.385 5.738 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C1=O 409244566 FOPHXZRFWZBYCI-XDHOZWIPSA-N 480.355 5.240 0 40 JKAB O[C@]1(COc2ccc(Cl)c(Cl)c2)CCCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)CC1 585288093 VYALZHKEEIGHND-QGUKFAFCSA-N 478.460 5.678 0 40 JKAB Cc1nc2ccc(C(=O)N3CCCCCCCN(C(=O)CC(C)C)c4ccccc4C3)cc2nc1C 643553407 RXWCYIUODATJAB-UHFFFAOYSA-N 486.660 6.232 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(Cl)cn3)CC2)C(=O)N1 643580072 PSCLAUQXGGHCGL-QHCPKHFHSA-N 498.067 5.294 0 40 JKAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCC(C)(C)c3ccccc3F)ccc21 643583879 MTBBTTGUPOMHAK-UHFFFAOYSA-N 481.656 5.576 0 40 JKAB Brc1ccc2cc(OCOc3ccc4cc(Br)ccc4c3)ccc2c1 2362803826 QFBPSCSCUBHHJW-UHFFFAOYSA-N 458.149 6.933 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(COc3ccccc3)n2-c2ccccc2)cc1 648749 QVKBNKYDGACOSJ-IBGZPJMESA-N 472.570 5.168 0 40 JKAB Cc1ccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2ccc3c(c2)OCO3)cc1 668504 TZXNQXSDUGZCDO-NRFANRHFSA-N 484.293 5.099 0 40 JKAB CSc1ccccc1NC(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 721105 FSHIAEHNXFEDOJ-UHFFFAOYSA-N 472.448 5.118 0 40 JKAB CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Br)cc1 858105 GJOFVWIZSUVMBD-QHCPKHFHSA-N 465.391 5.361 0 40 JKAB COc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 879057 JQSLHENZPNAMMM-UHFFFAOYSA-N 475.589 5.692 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)Nc2ccc(C)cc2C)cc1 884388 WYYZMEYVRUFPIJ-UHFFFAOYSA-N 471.626 5.861 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccc(C)cc3C)cc2c1 884750 YJZSLIQCSODIBR-UHFFFAOYSA-N 477.655 6.004 0 40 JKAB CC(=O)c1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)cc(NC(=O)c3ccccc3)c2)cc1 894473 OMAGCFUUONDNCL-UHFFFAOYSA-N 477.520 5.646 0 40 JKAB CC[C@H](C(=O)OCc1ccccc1)n1cnc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c1=O 958433 CEVSKTLWEKOVHD-OAQYLSRUSA-N 489.597 5.330 0 40 JKAB COc1ccc2c(c1)c(CC(=O)N[C@H](C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 969393 OJLHSPQQDBREDW-QGZVFWFLSA-N 460.961 5.720 0 40 JKAB biogenic,in-vitro CC1=CC(C)(C)N(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2ccc(C)cc21 996463 CBSUBPGWPYODCQ-SANMLTNESA-N 464.565 5.431 0 40 JKAB CC(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)cc1 1320595 DCKPNWZOUXXYPB-AREMUKBSSA-N 451.925 5.610 0 40 JKAB Cc1cc2nc([C@H]3CCCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)[nH]c2cc1C 1350292 WZGVJJBNVGAUSC-AWEZNQCLSA-N 450.892 6.263 0 40 JKAB Cc1ccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NCc2ccco2)c2ccccc2)c(C)c1 1365013 UACUYWAAQJLOOA-DEOSSOPVSA-N 473.598 5.674 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccccc2)cc1 1365112 NZQQHMPQSQBLFA-DEOSSOPVSA-N 477.630 5.606 0 40 JKAB CCCN1C(=O)N(c2cccc(Cl)c2)[C@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C 1507020 AIRXIHBNHVMCDN-GOSISDBHSA-N 451.354 5.673 0 40 JKAB Cc1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12 2095508 WHCNCCJGQQSKRR-VWLOTQADSA-N 485.536 5.940 0 40 JKAB biogenic CCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1 2181725 LXSYZVCUAHZSEN-UHFFFAOYSA-N 482.030 6.495 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2cccc(F)c2)cc1OC 2217187 WQEMTCZPTUPJBI-JWQCQUIFSA-N 490.922 5.301 0 40 JKAB CCCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 2220256 BLYVLZGVPDEEGD-UHFFFAOYSA-N 456.929 7.343 0 40 JKAB O=C(N[C@@H](c1ccccc1)c1ccc2c3c(cccc13)CC2)C(c1ccccc1)c1ccccc1 2313286 VOKREMBKNZOCLS-YTTGMZPUSA-N 453.585 6.976 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)cc1 2357922 HUGXCBADAAQWID-UHFFFAOYSA-N 480.011 7.625 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c1 2371536 VJAMTQMVHTZYTL-FQEVSTJZSA-N 482.606 5.226 0 40 JKAB CC(C)(C)c1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4)c(C(F)(F)F)oc3c2)cc1 2409800 NSPDGDXSMFOFRD-UHFFFAOYSA-N 466.455 6.996 0 40 JKAB biogenic O=C(CCc1ccccc1)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@@H](c1ccc(Cl)cc1)N2 2416423 JGVXKMQCCDHDAF-GOTSBHOMSA-N 475.955 5.788 0 40 JKAB FC(F)(F)c1cnc(Sc2ccc(-n3c(S)nnc3Cc3ccccc3)cc2)c(Cl)c1 2562105 XAUZQRZFDQCORI-UHFFFAOYSA-N 478.952 6.365 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4cccc(C)c4C)c3)nc2c1 2592998 RYKJBDZMWLGVOL-MRXNPFEDSA-N 462.977 7.296 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc(OC)cc(OC)c4)c3)nc2c1 2595359 WVSTUTSNBRSNKO-HNNXBMFYSA-N 464.949 6.931 0 40 JKAB Cc1c(Cl)cccc1-n1c(S[C@@H](C)C(=O)NCCC2=CCCCC2)nnc1-c1ccncc1 2634116 QFPHSAVXOAYYOP-SFHVURJKSA-N 482.053 5.778 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@@H](C)C(C)C)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2651945 BSSSHHLJLQJNHV-IBGZPJMESA-N 450.652 5.793 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5F)CC4)ncnc32)c1 2714297 PFGJYBGGFGFKNP-UHFFFAOYSA-N 463.560 5.862 0 40 JKAB COc1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)cc1OC 2714465 FGOULYIZRNWMTH-UHFFFAOYSA-N 484.987 6.413 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)[C@H](C)CCc4ccco4)cc3n2)cc1C 2731369 ZZNSVMXYJIQAPX-QGZVFWFLSA-N 470.495 5.718 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2ccc(OC)cc2)c1C 2758231 SHDPTGCYLQYWHW-UHFFFAOYSA-N 472.950 5.400 0 40 JKAB COc1ccc(C)cc1/N=c1\oc2c(C)ncc(CO)c2cc1C(=O)Nc1ccccc1Cl 2955545 OILVYKFRAFHOGX-GNVQSUKOSA-N 463.921 5.084 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)C1c2ccccc2Oc2ccccc21)c1ccccc1 3240677 IALKTTUHXCLNSX-NDEPHWFRSA-N 479.532 6.164 0 40 JKAB O=C(Oc1ccc2oc3ccccc3c2c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 3279945 QXXAZBXUIDBHGX-DEOSSOPVSA-N 461.473 5.399 0 40 JKAB CCOC(=O)Cc1csc(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)n1 3333774 BCZJBACJUDIWJO-UHFFFAOYSA-N 462.980 5.425 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1oc2ccccc2c1CSCc1ccccc1 3362330 WKEHULJZGUEPEB-UHFFFAOYSA-N 459.611 7.425 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nnc2-c2cccc(Cl)c2)cc1 3381351 BEKOKTIKKLKWGO-ROUUACIJSA-N 485.053 5.583 0 40 JKAB CC(C)C(=O)Nc1sc2c(c1C(=O)OCc1cc(F)cc3c1O[C@H](c1ccccc1)OC3)CCC2 3431370 WJNZGWHTKRISFK-HHHXNRCGSA-N 495.572 5.935 0 40 JKAB CCOc1cc(C(=O)OCC(=O)c2cccc(Br)c2)ccc1OCCOc1ccccc1 3431400 YTOQKYMMLUFKPO-UHFFFAOYSA-N 499.357 5.345 0 40 JKAB CCCCCCN(CCCCCC)C[C@H](O)c1cc(-c2ccccc2)nc2cc(Cl)c(OC)cc12 4366604 CONLEDBVBQBWGD-LJAQVGFWSA-N 497.123 8.060 0 40 JKAB CC(=O)Oc1ccc2ccccc2c1CN(Cc1c(OC(C)=O)ccc2ccccc12)C(C)=O 4706079 BWKUFZZBHDYFJN-UHFFFAOYSA-N 455.510 5.392 0 40 JKAB C[C@@H](CC[C@@H]1CCCO1)OC(=O)CCCCCCCCC(=O)O[C@@H](C)CC[C@@H]1CCCO1 4897238 GQJKXNKROYIYTA-ZJZGAYNASA-N 454.648 5.889 0 40 JKAB CCOc1ccc(NC(=S)N(CCCN(CC)CC)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 6135020 MNMHAIOBTZSIAN-UHFFFAOYSA-N 494.705 5.420 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc21 6135665 RKEHUMRGLCXAKW-UHFFFAOYSA-N 475.614 5.162 0 40 JKAB Cc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21 8758266 SUJVRICYTOJYDK-IBGZPJMESA-N 490.401 5.707 0 40 JKAB O=C1N(c2ccccc2)C(=O)C2(Cc3ccc(Cl)cc3N3CCCCC[C@@H]32)C(=O)N1c1ccccc1 8773697 RHXYTXBVPCIPGQ-RUZDIDTESA-N 499.998 5.832 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)sc2c1CCCC2 8828076 CHWVZEQNUXTPBN-OAQYLSRUSA-N 475.566 5.510 0 40 JKAB CC[C@H](C)c1ccc(OCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1 8871324 KWANIEVXMTWZCY-UNMCSNQZSA-N 488.031 6.803 0 40 JKAB C[C@@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)C(=O)N1CCc2ccccc2C1 8895214 ILPCGAMMLJDTKJ-LJQANCHMSA-N 472.589 5.063 0 40 JKAB Cc1c(Cl)ccc2c(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)cc(-c3cccs3)nc12 8918951 UCFHAEQOLDJWEU-UHFFFAOYSA-N 464.974 6.743 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Nc3ccc(C(=O)Nc4nnc(-c5ccccc5)o4)cc3)sc2c1 9062089 JOYPUULOARRCDY-UHFFFAOYSA-N 488.956 6.418 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)O)cc1 9076271 BDTBVTIWELVXGZ-AREMUKBSSA-N 478.552 5.390 0 40 JKAB CCc1c(C)sc2nc(SCc3nc4ccccc4s3)n(C[C@H]3CCCO3)c(=O)c12 9181558 ILTNLELIXLALKU-CQSZACIVSA-N 457.646 5.410 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)cc1 9206253 VWRGBOJMIFRGHX-UHFFFAOYSA-N 498.926 5.445 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)s1 9209590 GYRBDNUBAGGWGX-FQEVSTJZSA-N 465.962 5.734 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C2=O)c1 9233879 RKNUKKGZHVMFOM-UDWIEESQSA-N 452.919 5.583 0 40 JKAB Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9254016 YTOISVFQOIEWSW-UHFFFAOYSA-N 474.590 5.216 0 40 JKAB Cc1ccc(N2CCN(CCc3nc4cc(NC(=O)c5ccc(Cl)cc5)ccc4n3C)CC2)cc1 9293058 XXCNFPWITIHCSG-UHFFFAOYSA-N 488.035 5.152 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2cccc(OC)c2)cc1 9307175 PMFLSADBLCATGC-UHFFFAOYSA-N 467.978 5.809 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2-c2ccc(Cl)cc2)cc1 9309096 HLVYZOUJAYBHBX-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1F 9309440 LIKZXPATQSFMKV-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB COc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NN2)cc1 9354524 ZECXQUXFYOPPGL-OAQYLSRUSA-N 474.358 5.405 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)on1 9496458 MZTBAEMCGBENNC-UHFFFAOYSA-N 471.970 5.256 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)Nc1cccc(Cl)c1Cl 9497721 WSNZTTABOKHCDU-BBRMVZONSA-N 495.407 5.689 0 40 JKAB Cc1noc(C)c1CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 9562117 ZUPIAIKWULNREY-UHFFFAOYSA-N 455.381 5.653 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc3ccccc23)c1 9632655 PWQGSAOBRLHGGC-UHFFFAOYSA-N 460.555 5.316 0 40 JKAB COc1ccccc1-c1nc2c(c(SCc3cccc(F)c3)n1)Cc1c(CO)cnc(C)c1O2 9673589 XOHMBGFIORIPMW-UHFFFAOYSA-N 475.545 5.476 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(-c4ccc(OCCCOc5ccccc5)cc4)[nH]c(=O)c23)C1 9730569 GLGODQFMZIMLLC-HXUWFJFHSA-N 488.653 6.651 0 40 JKAB CCCOc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OCC 9738722 QRETWLFBMXQREG-UHFFFAOYSA-N 496.010 5.037 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 10111828 ZKJVEPQTCPYUTE-HXUWFJFHSA-N 499.076 6.019 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1C 10337646 LGGFFHBNNUQOCK-UHFFFAOYSA-N 462.921 5.161 0 40 JKAB CCOC(=O)/C=C/c1ccc(NC(=O)c2ccccc2OCc2cn3cccc(C)c3n2)cc1 11374195 FTWAFUPDTCFGEZ-NTCAYCPXSA-N 455.514 5.050 0 40 JKAB CC(C)(C)c1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(c3ccccc3)N(Cc3ccco3)C2=O)cc1 12401056 KBSRSVAZPAFVEB-RUZDIDTESA-N 483.490 5.055 0 40 JKAB CC(C)N(C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)C(C)C 12467627 ULXTYVIUFCJKGJ-UHFFFAOYSA-N 464.591 5.183 0 40 JKAB Cc1ccc(NC(=O)O[C@@H](c2ccccc2)[C@@H](C)N(C)S(=O)(=O)c2ccc(C)cc2)cc1 12532790 QYWMLDNAFFMKFW-HYBUGGRVSA-N 452.576 5.302 0 40 JKAB O=C(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 12564340 CQGVIPZRUOCTAZ-UHFFFAOYSA-N 453.322 5.115 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Oc2ccccc2)c1C 12568878 ZFCHUMQIATUGIP-UHFFFAOYSA-N 495.601 5.053 0 40 JKAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc(C(C)C)cc2)cc1 12630584 LFIBFOLSLSEBCU-UHFFFAOYSA-N 459.542 5.430 0 40 JKAB O=C(Cn1c(-c2ccccc2Cl)nc2ccccc21)Nc1cc(Cl)c(Cl)cc1Cl 12650342 LBNKDMOMZZYBAY-UHFFFAOYSA-N 465.167 6.956 0 40 JKAB CCOc1cc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCCC(C)C 12696451 FQITVDVNDDETST-ZFGQVMFLSA-N 492.498 6.607 0 40 JKAB CCCOc1ccc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)cc1OCCC 12790511 YKYVYUZDDNJLDI-PYCFMQQDSA-N 473.533 5.148 0 40 JKAB C[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@@H]1C 12869011 WCGUUGGRBIKTOS-RFSAOICVSA-N 456.711 7.090 0 40 JKAB biogenic CCCCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)o2)cc1 13075848 XAECVVHTOJQCEM-UHFFFAOYSA-N 469.563 5.248 0 40 JKAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCC[C@@H]5CCCC[C@@H]54)nc23)c1 13097672 LPLRCMBVUMISMH-REWPJTCUSA-N 473.646 5.398 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499441 XAPJVCIEHHBFFB-HSZRJFAPSA-N 450.631 5.172 0 40 JKAB CC(=O)c1cccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 13502306 GZMJZUJOFPSEJW-AREMUKBSSA-N 473.548 5.260 0 40 JKAB CCCCOc1ccc(NC(=O)CSc2ccc(N[C@H]3OC(=O)c4ccccc43)cc2)cc1 13579074 CGRKRLSTFLTPMZ-VWLOTQADSA-N 462.571 5.877 0 40 JKAB COc1ccc(/N=c2\cc(-c3ccc(OC)c(CN4CCOCC4)c3)oc3ccccc23)cc1 13608869 DNRPZMLEILBDOZ-XLVZBRSZSA-N 456.542 5.182 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2ccc(Cl)cc2C)cc1 13646669 AHCBYBQWDBCZJW-UHFFFAOYSA-N 485.049 5.210 0 40 JKAB O=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1c1cccc(-c2nc3ccccc3[nH]2)c1 13647410 XSMLAUFXWRXBRY-UHFFFAOYSA-N 456.461 5.839 0 40 JKAB CCN(c1ccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1)S(C)(=O)=O 13678903 SSRPXSLLRLRNND-UHFFFAOYSA-N 452.620 5.193 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1Cl 13758127 XIFURGHXVMAHFD-NJDAHSKKSA-N 473.743 5.698 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(N3CCCC[C@@H]3C)cc2)c1Cl 14273700 LMHAJSPDFCOKDW-ZDUSSCGKSA-N 455.813 6.660 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(C(F)(F)F)cc1Cl 14275991 RBGVUFMVQNPPFC-UHFFFAOYSA-N 481.721 5.565 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3)cc2)cc1Cl 14396544 MQVXIONMTCFTDP-UHFFFAOYSA-N 493.412 5.900 0 40 JKAB O=C(CN1CCN(c2ccc(O)cc2)CC1)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 15982132 UVQVYIGFFUUSPS-PMERELPUSA-N 490.607 5.045 0 40 JKAB O=C(N[C@H](OC[C@@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1cccc2ccccc12 16041279 VRSQERDXHFMAAL-RBDMOPTHSA-N 469.840 5.547 0 40 JKAB biogenic COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 16194526 VNFVTGGQKIIFFV-VQHVLOKHSA-N 472.759 6.851 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)c2)cc1 16323133 XLJFBEDLSUJSNX-FBMGVBCBSA-N 499.010 7.802 0 40 JKAB O=C(O)c1cc(Br)ccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl 16525289 CIMDSWBBBBNPBH-UHFFFAOYSA-N 469.769 5.142 0 40 JKAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)sc2nc3ccccc3n12 16736962 QNXXGRAQGNIMHK-IWIPYMOSSA-N 460.518 5.056 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(OCc4ccccc4)cc3)n2)cc1Br 17194596 SHNNSGPILZVJPC-UHFFFAOYSA-N 495.398 6.413 0 40 JKAB CCc1cccc(CC)c1-n1c(S[C@H](C(=O)N(C)C)c2ccccc2)nnc1-c1cccnc1 17540486 OCFMACQAIRCBEB-DEOSSOPVSA-N 471.630 5.376 0 40 JKAB COCc1cc(O)nc(Sc2c(-c3ccccc3Cl)c3cc(Cl)ccc3[nH]c2=O)n1 18088134 UNIZLCWDLHXFNA-UHFFFAOYSA-N 460.342 5.295 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1C)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 19530972 DFTWYXVXYZGXMJ-UHFFFAOYSA-N 466.994 5.074 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 20061283 FTYHJMZQTDVMSK-UHFFFAOYSA-N 490.650 5.845 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)c1 20314157 UWYQMTGPPBFWDM-QGZVFWFLSA-N 473.598 6.534 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3cc(Cl)ccc3n2)c(C)c1 20357082 PHFOTHNGODXDHD-UHFFFAOYSA-N 473.979 6.274 0 40 JKAB COc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@@H]3C)cc2)c1 20572289 UKEICDHDBYKFPJ-INIZCTEOSA-N 485.606 5.173 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12 20675826 RMEQXVNEJWKDDZ-KAYWLYCHSA-N 497.595 6.134 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 21281375 ARGFLZAFZVVMDM-ROUUACIJSA-N 455.027 5.393 0 40 JKAB O=C(Nc1ccc(OC(F)F)c(Cc2ccccc2)c1)c1occc1CS(=O)(=O)c1ccccc1 22020587 WHFCJDLYQTXTDS-UHFFFAOYSA-N 497.519 5.698 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccc(C)cc1 22277235 OGVTZKVCOOVLBJ-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccc(Cl)cc2C)cc1 22277480 AFRNSJPAGLKGMR-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430597 WSNIOORYQDXMNA-SANMLTNESA-N 464.631 5.383 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](CC)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 22430680 PDHZJJWDNOTQGU-VWLOTQADSA-N 464.631 5.329 0 40 JKAB COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 22535881 NMZGVESRVDJSRR-UHFFFAOYSA-N 453.976 5.752 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 22741407 MFJKZVKQBLQJLM-UHFFFAOYSA-N 484.002 5.761 0 40 JKAB CCOC(=O)c1sc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)nc1C 22748198 BIFINDINELGANA-CSKARUKUSA-N 490.006 5.376 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3n2)cc1 22753098 OFAAXEZETOJQBX-NTUHNPAUSA-N 494.426 6.534 0 40 JKAB CC(=O)c1cc2c(cc1NC(=O)CSc1nc(-c3cccs3)c(-c3cccs3)[nH]1)OCO2 23550648 AMHREKDZLKFORS-UHFFFAOYSA-N 483.596 5.529 0 40 JKAB CC(C)c1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)on1 23869051 OSXHJKVRQJTJMM-UHFFFAOYSA-N 452.580 5.129 0 40 JKAB Cc1ccccc1N(CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)c1cccs1 25501319 LAPMMYBOAFYJKJ-UHFFFAOYSA-N 454.551 5.543 0 40 JKAB CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)cc1Br 26124414 GQZSNIUONIQSNB-UHFFFAOYSA-N 485.769 5.796 0 40 JKAB Cc1ccc(Sc2cnc(SCc3ccccc3C)nc2C(=O)Nc2nccs2)cc1 28580706 RXTWQNPQCGVSAT-UHFFFAOYSA-N 464.641 6.246 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)Nc1nn(Cc2ccccc2F)cc1Br 32609981 FNYFBRMXQDPXII-UHFFFAOYSA-N 458.118 5.784 0 40 JKAB Cc1cc(=O)c(C(=O)Nc2ccccc2CN(C)C2CCCCC2)nn1-c1ccc(Cl)cc1 32900673 PJGWBOUHVLAXMJ-UHFFFAOYSA-N 464.997 5.211 0 40 JKAB COc1ccc(-c2ccc(SCc3nc(-c4ccc(C(F)(F)F)cc4)no3)nn2)cc1OC 33022071 GRYKCOZFMKKEGL-UHFFFAOYSA-N 474.464 5.522 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1OC 33659004 HDMYIRYWXQMTEN-UHFFFAOYSA-N 494.956 5.257 0 40 JKAB Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1Cl 33734027 PUZNDMMCYYCCMZ-VXLYETTFSA-N 478.401 5.060 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 33778319 XMWFJZDATQJJJD-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB Cc1ccc(C)c(N2C(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)c1 35039558 OZISSQVUVKWRAX-OEAKJJBVSA-N 466.027 6.942 0 40 JKAB CC(C)(C)c1cc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O 35615892 CDNVNVXSGXOVTI-UHFFFAOYSA-N 458.562 6.169 0 40 JKAB CSc1ccccc1N[C@@H](O)c1cnn2c1N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 36338855 SKPIWQGEXLPDRI-POAQFYNOSA-N 452.477 5.507 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)/C=C/c3ccco3)[C@@H](c3ccc(Cl)cc3)[C@H]2C1 40487509 MYVVCVIUXNOTSY-YTBCKEDLSA-N 491.418 7.669 0 40 JKAB COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)C[C@H]3CCCCO3)nc2C)cs1 40556452 XWFICPWXKWHMEY-CQSZACIVSA-N 479.027 5.878 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1nccs1 44086919 PKEIKLJLVGMWGP-UHFFFAOYSA-N 485.432 5.798 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(OCCSc2ccccc2)cc1 44899984 LDRNBFGCUSXGDE-UHFFFAOYSA-N 475.351 5.715 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](NCc2c(C)nn(Cc3ccccc3)c2C)c2ccccc2)c1 57292144 QWYPZYPFBCBQCI-MUUNZHRXSA-N 452.602 5.635 0 40 JKAB COc1ccc(-c2csc3ncnc(N4CCN(Cc5cccc6cccnc56)CC4)c23)cc1 57380556 OLLDOPAPEBBNIU-UHFFFAOYSA-N 467.598 5.237 0 40 JKAB CCOc1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1 67207684 UCUJKAPZOHCTBO-UHFFFAOYSA-N 485.313 5.144 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O 67910656 JPGOJQJBPLCRQP-RLLACWQESA-N 488.709 5.175 0 40 JKAB biogenic,in-vitro CC(C)(O)c1ccccc1CC[C@@H](O)c1ccccc1/C=C/c1ccc2ccc(Cl)cc2n1 71606060 XBVRITAEUIMAPP-NPJYZCEWSA-N 458.001 6.952 0 40 JKAB COc1ccccc1Cn1c(SCc2cccc(F)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 73686238 GNHZTPDZJAWLRU-UHFFFAOYSA-N 471.557 5.880 0 40 JKAB CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)O 98091612 WTLSDEYZKFJXFT-AREMUKBSSA-N 473.569 5.741 0 40 JKAB O=S(=O)(N=[S@](=O)(c1ccccc1)[C@@H](F)c1ccccc1Br)c1ccccc1 100258990 MIYACOAPRFDWQW-BCHFMIIMSA-N 468.369 5.333 0 40 JKAB Cc1cc(C)cc(N(CCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(Cl)cc2)c1 102228845 RCTQTHAXAKPLAU-IZZGNVEXSA-N 489.081 5.483 0 40 JKAB CC(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)c(Cl)c1)CC2 102444890 HWZLZCOWBODCOK-WJDWOHSUSA-N 469.368 5.710 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)N[C@@H]3C[C@H]4CC[C@@]3(C)C4(C)C)n2Cc2ccco2)c1 102919517 LCTPKPNKIKMNRB-KAWPREARSA-N 480.634 5.018 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](OC(C)=O)/C(=C/c4ccccc4)C[C@@H]32)C1 123389368 NNZUOOHTQOJCFO-YRKFDINSSA-N 464.646 6.586 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc(Cl)c1OCC 215267601 VHFAJCYYORRYAP-VCHYOVAHSA-N 470.349 6.166 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 222540109 MKTZSFHIXPHGFV-NBGIEHNGSA-N 468.638 5.094 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 222630497 LVZJABKNCMLFPM-AREMUKBSSA-N 493.047 5.440 0 40 JKAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2cccc3cccc1c23)[C@@H](C)C(=O)NC(C)(C)C 222704822 PCMRXANTYVCZBN-NRFANRHFSA-N 485.628 5.221 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 222784155 FZBGNNGHQJYWRU-QFIPXVFZSA-N 465.421 5.484 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 222981618 LENNAYUWZALYRY-SFTDATJTSA-N 456.409 5.877 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 223028391 ISSVNPOZLFKKLJ-VWLOTQADSA-N 480.605 5.167 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 223284144 SENLONXMDMAXOT-HHHXNRCGSA-N 493.047 5.303 0 40 JKAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c1 223326427 VFYSFWQLKJPMCS-MRXNPFEDSA-N 472.383 5.357 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1Cl 223356711 SQASVDYHVBXCOM-RUZDIDTESA-N 483.439 5.702 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1 223512719 IJASWERAGNDJNG-DQEYMECFSA-N 456.571 5.308 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 223538311 ZUUWBQBNKQYEGJ-RXFWQSSRSA-N 497.466 6.091 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Cl 223586151 KKXDUHAEWZXPHQ-HXUWFJFHSA-N 481.420 5.103 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223780739 KBFLVTGLQIFFJO-SVBPBHIXSA-N 468.626 5.983 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 223827768 BOYBUYIVKYRDJM-QGZVFWFLSA-N 451.394 5.096 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)cn1 223998630 PYNKESSXILWIGX-IBGZPJMESA-N 457.087 6.302 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224007766 IBJCRNXKPBSAQB-HHHXNRCGSA-N 493.047 5.665 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 224018912 MECBVNHGNICIPE-MRXNPFEDSA-N 467.462 5.559 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](CC)C(=O)NC2CCCC2)cc1 224355920 YZCZGYDALKBRNA-DEOSSOPVSA-N 457.014 5.147 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224423843 OFOKCHFMJZCZHV-OAQYLSRUSA-N 485.839 5.749 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224727797 VDKMNLDUEUIONQ-LJQANCHMSA-N 485.466 5.420 0 40 JKAB Cc1cc(C)c(N(Cc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)S(C)(=O)=O)c(C)c1 224826727 YSOJOUPYHLWXPU-UHFFFAOYSA-N 498.648 6.082 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 224868302 MDPXMNLHFIPCPY-HSZRJFAPSA-N 463.449 5.732 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)cc1Cl 224956038 FXFYNGPZGUVWEZ-FTJBHMTQSA-N 495.092 6.844 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)cc1Cl 224964710 YGXBLJDZSLJMCP-BJKOFHAPSA-N 467.038 6.227 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1 225050548 IJNHHQKJHSDMRA-KAYWLYCHSA-N 467.642 5.655 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1C 225149449 DBNULOLHEZNHMN-IZZNHLLZSA-N 482.613 5.101 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 225231322 ACNJKVXYBZKUBV-UHFFFAOYSA-N 493.485 5.988 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 225304099 NRFRWNICNYUJJG-HZPDHXFCSA-N 485.839 5.666 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225324614 DHKJBOCAKPQDHU-DEOSSOPVSA-N 491.459 5.801 0 40 JKAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)n1-c1cccnc1 225340074 LJAGGNBRQIAEEU-FTJBHMTQSA-N 469.614 5.540 0 40 JKAB O=C(CCc1c(Cl)cccc1Cl)Nc1ccccc1SCc1ccc(Cl)cc1 225359592 OQOODNTXKUPXSI-UHFFFAOYSA-N 450.818 7.510 0 40 JKAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C 225368315 IPUBDVPCBQQMHM-SVBPBHIXSA-N 490.673 5.645 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 225499219 CYTDQULTMBAMSU-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB C[C@@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1 225556406 DJCHBEAIUYDNEA-HXUWFJFHSA-N 489.487 7.087 0 40 JKAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc4c(c3)c3ccccc3n4CC)ccc21 225731197 LGUDAGOFWGEXBH-UHFFFAOYSA-N 465.600 5.402 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)Cc2ccccc2)c1 225937316 TZPYAONABTXACR-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)n2)C1 225981832 PSYOLJOFVWZYPS-CALCHBBNSA-N 492.520 6.064 0 40 JKAB CCN(CC)CCC[C@H](C)NC(=O)[C@@]1(Cc2cccc(-c3ccccc3OC)c2)CCCO1 257224524 FCDYLUKSDFMZAY-DWACAAAGSA-N 452.639 5.081 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2ccc(F)cc2F)C1 257242180 IBKNTVJBLRNNOF-JWQCQUIFSA-N 486.946 5.002 0 40 JKAB Cc1cc(OCCc2nc([C@@H]3CCCN3C(=O)CCc3ccccc3)ccc2C(=O)O)ccc1Cl 257256271 KKTZBMPIOVKZSF-SANMLTNESA-N 493.003 5.659 0 40 JKAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCCN(Cc4ccc(OCC(=O)O)cc4)[C@@H]3C[C@H]21 257322206 WFAGDKUCWBAFEL-VLOWTAQSSA-N 471.981 5.085 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 260710193 DPUSLRHIJDKOBK-HDICACEKSA-N 473.090 5.089 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccccc1OC 408558591 UXVABOWEPOAGLZ-UHFFFAOYSA-N 475.372 6.030 0 40 JKAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)n2C)c1 408597135 WVFZBTOUZUMOTR-UHFFFAOYSA-N 489.439 5.121 0 40 JKAB CCCc1nc(S/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)O)n[nH]1 408632870 UMRXYMRDVDKHOW-ZDLGFXPLSA-N 464.374 5.861 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3)c2)c(C)c1 408639602 GEVYFTIVIPLANB-GOSISDBHSA-N 496.394 5.854 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3)cc2)cc1 408640251 IFIFEOKEMLIQEB-KRWDZBQOSA-N 497.422 7.075 0 40 JKAB O=C(COC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)c(Cl)c1 408658658 OHGRLUBTYSBZAW-UHFFFAOYSA-N 464.132 5.201 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2ccc(F)cc2)cc1 408696183 XJRHBNIYXFGTDY-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(C)c(Cl)c3)nn2-c2ccc(Br)cc2)cc1 408697375 GUGWFTVHQXIZDI-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(Cl)cc2)c(C)c1 408697566 HWPPUOFPNNKIRJ-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C2CCCCC2)cc1 409006231 ZEZUJTPWEAZXIA-UHFFFAOYSA-N 488.959 5.629 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O 409017899 WETBNNAUWDOPOR-NNLQFVHNSA-N 454.350 6.546 0 40 JKAB CCc1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 409026793 YKKNZDLLEXNVLW-UHFFFAOYSA-N 489.062 5.006 0 40 JKAB Cc1ccc(Cn2cc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)c3ccccc32)cc1 409133222 NAGIFRXOFLAZMS-OVVQPSECSA-N 466.606 6.667 0 40 JKAB CC(C)Oc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccc(Br)cc4)cc3n2)cc1 409137934 YPTDCJLHZCQILT-UHFFFAOYSA-N 476.296 6.632 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)cc2)c1 409231859 LCISLSSQGPYTMF-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409364375 WQFQTTNKSKRCLY-UHFFFAOYSA-N 485.437 5.908 0 40 JKAB CC(C)Cc1cc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)on1 643570060 HOGVVLRKFOWSDF-UHFFFAOYSA-N 493.692 5.613 0 40 JKAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cn(C)c4ccccc34)CC2)C1 643573893 PLDWMGOHURRNQG-UHFFFAOYSA-N 459.634 5.138 0 40 JKAB CCOc1ccc(CN2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)cc1 643578940 JZZMGLBYDFHAGH-MHZLTWQESA-N 492.704 6.004 0 40 JKAB CCN1CCCCCCCN(C(=O)C[C@H]2CCCCO2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582829 BHJATTCEVCXYAM-HYZYYIOASA-N 484.681 5.591 0 40 JKAB CCN1CCCCN(C(=O)Cc2ccccc2Cl)[C@@H](CC(C)C)COc2ccccc2C1=O 643582904 OAJQUVJALZIXLS-QFIPXVFZSA-N 471.041 5.461 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)cc1 643588719 IUVGJYRATZAMQQ-UHFFFAOYSA-N 462.678 5.981 0 40 JKAB O=C1C[C@@H]2CCN(Cc3ccccc3Cl)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 1534646739 SADFPRVJXSWVAU-VXKWHMMOSA-N 469.025 5.483 0 40 JKAB CCOP(=O)(OCC)OC1=CC[C@@H]2[C@H]3CC[C@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5 1776011324 MFPXBVUASQONDD-OUJNNOLASA-N 468.571 6.464 0 40 JKAB O=C(Cc1ccccc1)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1 2037884941 KDLQMEBRNDDRMZ-UHFFFAOYSA-N 478.592 5.320 0 40 JKAB O=C(Nc1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1)[C@H]1CCCC[C@H]1C(=O)O 627177 DTPCNUHGVJIIKP-RBUKOAKNSA-N 476.404 5.150 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)Nc4ccc(F)cc4)sc3n2)cc1OC 663421 BYSJEMWHGPKNRN-UHFFFAOYSA-N 491.466 5.973 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2Cc2ccccc2)cc1Cl 900408 XSNPFHPUWWYTNG-UHFFFAOYSA-N 492.048 5.309 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccccc2)cc1 923513 NJHJQODUNPWDCF-UHFFFAOYSA-N 491.592 5.207 0 40 JKAB COc1ccc(-c2csc(N(CCc3ccc(OC)c(OC)c3)C(=O)c3ccccc3)n2)cc1 929184 ZOLMIBFCAIMMLG-UHFFFAOYSA-N 474.582 5.725 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)c1cnccn1 1331991 BMNNVNUCMCLLLT-DEOSSOPVSA-N 492.913 5.431 0 40 JKAB COc1ccc(-c2cc3nc(-c4ccccc4)cc(NCc4ccc5c(c4)OCO5)n3n2)cc1OC 1341430 JDYGXEVVWWSCGP-UHFFFAOYSA-N 480.524 5.421 0 40 JKAB COc1ccccc1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl 1378282 IKKNJORZWYWYPX-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1 1785823 VEZUCEANXRLFFO-UHFFFAOYSA-N 498.341 5.205 0 40 JKAB Cc1cccc(OP(=O)(Nc2ccc(Br)cc2)Oc2cccc(C)c2C)c1C 1865845 HBGVVXNYLSFMSC-UHFFFAOYSA-N 460.308 7.361 0 40 JKAB O=C1c2ccccc2C(=O)N1CCCCN(C(=O)/C=C/c1ccc(F)cc1)c1ccc(Cl)cc1 1882225 AXRRNSDLZVADQE-CXUHLZMHSA-N 476.935 5.602 0 40 JKAB O=C(COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)Nc1cc(Cl)ccc1Cl 1916232 SYVHLNSUCMDJEM-UHFFFAOYSA-N 474.727 6.438 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 1954112 JBHPERNJVKGLAM-UHFFFAOYSA-N 458.345 5.156 0 40 JKAB CCC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(N)=O)C1 2085917 SEJAISOLCZXWMA-HNNXBMFYSA-N 475.639 6.281 0 40 JKAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1ccc(OCc2ccccc2)cc1 2092082 LQUUKERFNNMRKA-UHFFFAOYSA-N 477.516 6.057 0 40 JKAB biogenic CCCCCSc1nnc2c(n1)O[C@H](/C=C/c1ccc(OC)cc1)N(C(C)=O)c1ccccc1-2 2103957 SJRWDGAHHSPEIN-HRNYAPDYSA-N 476.602 5.614 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2csc3ccccc23)sc(C)c1-c1ccc(OC)cc1 2107750 KBOWYWZYPXIZHX-UHFFFAOYSA-N 465.596 6.766 0 40 JKAB CCOC(=O)c1c(CNCc2ccccc2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 2190295 UOXOMEICDXOGON-UHFFFAOYSA-N 493.401 5.868 0 40 JKAB biogenic Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccc(F)cc5)nnc23)CCC4)cc1 2220905 MXCSUMFYDUUBMD-UHFFFAOYSA-N 462.575 5.323 0 40 JKAB COc1ccc(NC(=O)CSc2ncnc3c2sc2nc(CC(C)C)c4c(c23)CCC4)cc1 2222331 KHOBTAXQMNRDBZ-UHFFFAOYSA-N 478.643 5.666 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2)N2N=CNC2=N3)c1OC 2404941 YMRMDQDMVZFPHR-UKILVPOCSA-N 472.932 5.161 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccc(F)cc4)nn32)cc1 2405532 UETQRXNBFSBUPR-GEEGQQTBSA-N 469.520 5.224 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C 2413031 HYKXBRXXCIDVGZ-SANMLTNESA-N 487.552 5.873 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(F)cc2F)cc1 2431642 REVBPTWOCDWNEM-UHFFFAOYSA-N 456.543 5.237 0 40 JKAB O=C(O)c1cc(-c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)nc2ccc(Br)cc12 2670997 VRSDRCGAUSXQDH-UHFFFAOYSA-N 496.666 7.295 0 40 JKAB COC(=O)c1c(N[C@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2672946 FANUXKVXLIAUPP-SFHVURJKSA-N 479.788 5.091 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1-c1ccccc1)N(C)C 2726059 PWNYCOABIHULHH-SFHVURJKSA-N 497.974 5.683 0 40 JKAB CC(C)[C@@H](C(=O)OCC(=O)C(C)(C)C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2727331 BBZMNOWWNFAISP-HNNXBMFYSA-N 483.175 5.079 0 40 JKAB COc1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1NC(=O)c1ccccc1Br 2751464 SQXUYKPVERHZCM-UHFFFAOYSA-N 494.172 6.269 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cnn2c1N[C@@H](c1ccc(C)cc1)C[C@@H]2C(F)(F)F 3012651 YFSJQHIGPFQHPY-VQIMIIECSA-N 464.875 5.766 0 40 JKAB CCCCOc1ccc(-c2ccc(C(=O)N[C@H](Nc3ccccc3)C(Cl)(Cl)Cl)cc2)cc1 3015017 VWDYDTPRUSRXPJ-DEOSSOPVSA-N 491.846 7.071 0 40 JKAB O=C(CSc1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3218024 PPCJPMXLSQUROA-UHFFFAOYSA-N 475.330 5.035 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccncc1 3263268 IMTOZPWNQHEFKV-UHFFFAOYSA-N 453.930 5.161 0 40 JKAB O=C(OCc1csc(-c2ccccc2)n1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 3275533 GITRRBIJZYPIRA-UHFFFAOYSA-N 456.954 7.036 0 40 JKAB COc1cc(OC)cc(C(=O)O[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1 3280759 MGMXTIGCWVOXBP-NRFANRHFSA-N 460.313 5.547 0 40 JKAB CSc1nn(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c(=S)s1 3302985 NQXLXZDXRSYUCH-UHFFFAOYSA-N 486.427 5.487 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)/C=C/c1ccc(OC)cc1OC 3329389 UFAYODRZSPPGGE-XYOKQWHBSA-N 455.507 5.400 0 40 JKAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)N(Cc1ccccc1)Cc1ccccc1 3420788 WMYPFGJKKDYQJE-UHFFFAOYSA-N 490.938 5.723 0 40 JKAB O=C(c1ccc(Cl)cc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccc2cccnc12 3654000 HGHRTSMJDFTMKB-UHFFFAOYSA-N 496.953 5.092 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1 6135404 GYUNAESZRBMZKC-UHFFFAOYSA-N 456.615 5.714 0 40 JKAB Cc1cc(SCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)nc2ccc(Cl)cc12 6154197 URACNOLLOCPFFF-UHFFFAOYSA-N 468.003 5.755 0 40 JKAB CC1(C)C[C@H](NC(=O)Nc2ccc(Cl)cc2)C[C@@](C)(CNC(=O)Nc2ccc(Cl)cc2)C1 6232519 PGUMYISREQZMIK-GBXCKJPGSA-N 477.436 6.522 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3nc(SCc4c(C)cc(C)cc4C)sc3c2)cc1 8438457 RRAYEMLZQGJSDJ-UHFFFAOYSA-N 490.694 7.945 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1cc(=O)c2cc(Cl)ccc2o1 8612229 QHEKVJLUWJCIKI-UHFFFAOYSA-N 492.984 5.569 0 40 JKAB Cc1ccc(OCCn2c([C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)nc3ccccc32)cc1 8828272 WUTFNPFGRIMCNI-IBGZPJMESA-N 479.502 5.963 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2cccnc2SCc2cc(C)on2)cc1 8855542 FQFDSDVVXBDPCP-UHFFFAOYSA-N 474.542 5.184 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3Cc3ccc(Br)cc3)CC2=O)cc1 8871447 AWVZOOJYUANMRW-LJQANCHMSA-N 460.375 5.676 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccccc4Cl)nn3)s2)cc1 8875835 QUCZKXPGNANPIG-UHFFFAOYSA-N 483.018 5.968 0 40 JKAB CC(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)CC1 8901771 NSJFBHQHCHDPKT-ZRDIBKRKSA-N 484.383 5.574 0 40 JKAB CC1(C)[C@H](N(O)C(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1CCc1ccccc1F 9144872 CCIIFRMRASYILF-QHCPKHFHSA-N 462.525 5.338 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccccc5C)nc4c32)cc1OC 9210327 FPIPJEUCXYNKIA-QHCPKHFHSA-N 466.497 5.108 0 40 JKAB COc1ccc(CSc2nc(SC)nc3c2sc2nc(CC(C)C)c4c(c23)CCC4)cc1 9215697 ZIMXQVZISBWIOQ-UHFFFAOYSA-N 481.712 6.950 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@H](c2ccc(F)cc2)C[C@@H](c2ccc(C)cc2)N3)cc1 9216100 RIIMSVKZTOOKIU-ZEQRLZLVSA-N 471.536 5.062 0 40 JKAB COc1cccc(N(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)c2nc3ccccc3s2)c1 9245841 VZBZSTDTWWOMPP-CCEZHUSRSA-N 497.620 5.922 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@@H]2C)c(C)n1-c1nccs1 9254566 KACGRZASDQWNLM-HRAATJIYSA-N 492.674 5.930 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccccc3I)cc12 9255270 DLRACUSVRTVZSS-UHFFFAOYSA-N 459.312 5.252 0 40 JKAB CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 9302005 BTBQABFDMBTQOP-ISKFKSNPSA-N 467.338 6.229 0 40 JKAB CC[C@H]1CCCCN1C(=O)CSc1cn(Cc2ccc(Br)cc2)c2ccccc12 9391707 AYGCVKYBPZZRDP-FQEVSTJZSA-N 471.464 6.335 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1 9404221 IYSZMKZOHMGDKZ-UHFFFAOYSA-N 494.623 5.576 0 40 JKAB CCn1c(SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)nnc1-c1cccs1 9415516 QJDVTAOQLRAXSC-IBGZPJMESA-N 458.609 5.225 0 40 JKAB Cc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCCC[C@@H]5C)cc4)sc3c2s1 9445255 XRJIGIOSDCLVHM-ZDUSSCGKSA-N 486.644 5.030 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c(C)n1C[C@@H]1CCCO1 9469180 VMSBHQWSWISCHW-QFIPXVFZSA-N 491.592 5.041 0 40 JKAB COc1cccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(F)cc2)c1OCc1cccc(F)c1 9531120 MHRKJIRDTDRRQR-JOCHJYFZSA-N 475.495 6.170 0 40 JKAB CCOc1ccc2nc(N3CCN(C(=O)c4cccc(Oc5ccccc5)c4)CC3)sc2c1 9540976 XWOBMIVEHSNMMW-UHFFFAOYSA-N 459.571 5.450 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)c1 9570868 TXFPENKCKWJKRX-UHFFFAOYSA-N 464.978 5.251 0 40 JKAB CCOc1ccc(Br)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 9593100 BDCVRIMCKXBOFQ-PGRDOPGGSA-N 455.377 6.152 0 40 JKAB O=C(COC(=O)CSCc1ccc(Cl)c(Cl)c1)Nc1ccccc1OC(F)F 9671757 BAGBTTZMRNMJEP-UHFFFAOYSA-N 450.290 5.010 0 40 JKAB O=c1[nH]c(CSc2nnc(C3CC3)n2C2CC2)nc2cc(-c3ccc(Cl)cc3)sc12 9730133 RAHNCXHKBUXAGT-UHFFFAOYSA-N 455.996 5.401 0 40 JKAB Cc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n(-c2ncnc3c2cnn3-c2ccc(Cl)cc2)n1 9845278 YTIASSVNVJDQBF-UHFFFAOYSA-N 487.995 5.118 0 40 JKAB COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(N[C@H](C)C(=O)Nc3ccc(C)cc3)n2)cc1 9908133 AAWPCPLJRPNIGK-GOSISDBHSA-N 499.575 5.124 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)N4CCCc5ccccc54)n2)Cc2cc(C)ccc2O3)cc1 9955173 HOARJCAYIDZFPM-UHFFFAOYSA-N 493.632 6.528 0 40 JKAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCc2ccc3ccccc3c2)C(=O)N(C)C1=O 9973854 MVFVSWPNZHULQF-UHFFFAOYSA-N 465.962 5.101 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc2c(c1)OCO2 10040324 GAFOVEKEXZWBFB-UHFFFAOYSA-N 451.891 5.004 0 40 JKAB Cc1noc(C)c1CSc1ncccc1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 10225346 RUYXWWYRGHXEBQ-QGZVFWFLSA-N 464.616 5.608 0 40 JKAB COc1cc(Cl)c(NC(=O)c2cc(Br)c(Br)s2)cc1OC 11062198 GWMZDIRKAPEUQP-UHFFFAOYSA-N 455.555 5.196 0 40 JKAB CCn1c(SCC(=O)Nc2cc3c(cc2Cl)OCCCO3)nnc1-c1ccc(Cl)cc1 11064634 QUHXEDVTEJLUML-UHFFFAOYSA-N 479.389 5.164 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 11666892 RVXBCQYJQNDODK-UHFFFAOYSA-N 498.029 5.654 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)Nc1ccccc1OC(F)F 12312165 WLTDAWDCNKRFBO-MRXNPFEDSA-N 494.951 5.110 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 12371479 ACFGEGUNKPSTBY-RUZDIDTESA-N 483.395 6.306 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)c3sc(-c4cccc(Cl)c4)nc3C)CC2)c(F)c1 12527036 AKJZWHXPMHXTFH-UHFFFAOYSA-N 457.958 5.076 0 40 JKAB CN(CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1)Cc1ccc(Cl)cc1 12529084 OYQLQDYVIFPCKD-MUUNZHRXSA-N 468.000 6.303 0 40 JKAB COc1ccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)C(=O)c4ccc(Cl)cc4)nnc23)cc1 12590466 YHPIPLVYKHXEOD-HNNXBMFYSA-N 490.972 5.059 0 40 JKAB C/C(=N\n1c(-c2ccc(Cl)cc2)cs/c1=N\c1ccccc1F)c1ccc(-n2ccnc2)cc1 12600713 VVSDJRJUFHAUBK-CXBLEVJPSA-N 487.991 6.700 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)NCCC1=CCCCC1 12648689 XGLWVZDGEZWSCY-UHFFFAOYSA-N 474.646 5.675 0 40 JKAB C[C@H](CC[C@](C)(O)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 12653005 YTYFNWLHEUUCIW-QTQYWXLVSA-N 450.707 7.250 0 40 JKAB biogenic CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nc(C3CC3)n(-c3ccccc3)n2)cs1 12693680 AQDZLWMPJFRRSR-UHFFFAOYSA-N 475.643 6.195 0 40 JKAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2ccnn2Cc2ccc(Br)cc2)s1 12770342 QMSYQNMCQFBFTD-UHFFFAOYSA-N 485.382 5.446 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](Sc1ncnc2c1cnn2-c1ccccc1)c1ccccc1 12772384 PCLYKHOVIKYGLS-XMMPIXPASA-N 481.581 5.686 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Br)cc2)c(NC(=O)c2ccco2)c1 12777753 PFZRFKMWSOYRRL-UHFFFAOYSA-N 493.379 5.117 0 40 JKAB Cc1ccc(Cl)c(NC(=O)COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1Cl 12823102 DPEBVEWYDDPTAR-UHFFFAOYSA-N 476.335 5.301 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccccc3F)cc2c(=O)n1Cc1ccc(-c2ccc(Cl)cc2)cc1 12834106 DKHODAGJSCCTPH-UHFFFAOYSA-N 497.957 6.465 0 40 JKAB CC(=O)N(c1nc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cs1)c1c(C)cccc1C 13002247 WTZYUGALXXKYOV-GZTJUZNOSA-N 463.584 6.070 0 40 JKAB CCc1ccccc1N(C(C)=O)c1nc(CSc2nnc(Nc3cccc(F)c3)s2)cs1 13117427 QNALDJNWYHBSFL-UHFFFAOYSA-N 485.635 6.417 0 40 JKAB COC(=O)Nc1nc2cc(CCC(=O)c3c(C)oc(C)c3-c3ccc(NC(C)=O)cc3)ccc2[nH]1 13219740 WBDLAIPLLYBUAY-UHFFFAOYSA-N 474.517 5.392 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cc2cccs2)c1 13497934 PMJQTOMJQSAKTN-DEOSSOPVSA-N 468.644 5.190 0 40 JKAB Cc1ccc2cc(CN(C3CCCC3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498527 OUJUMELNPLSWRN-VWLOTQADSA-N 462.642 5.470 0 40 JKAB Cc1cccc(N(C(=O)CCC(=O)Nc2ccccn2)[C@H](C(=O)NC(C)C)c2ccc(Cl)cc2)c1 13501374 WDWYRWUWRCVUKM-SANMLTNESA-N 493.007 5.061 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 13511426 IEDYHFDKIHVILF-GSDHBNRESA-N 456.542 5.307 0 40 JKAB Cc1ccc(OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@@H]4c2ccco2)cc1 13554299 UVPDAKIGMKAPFW-DEOSSOPVSA-N 490.523 5.385 0 40 JKAB Cc1ccc(Nc2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)cc1Cl 13557648 KREKWOOMBYXORK-UHFFFAOYSA-N 452.989 7.309 0 40 JKAB CC1(C)C[C@@]2(CCO1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(OC(F)F)cc3)=NN12 13563952 VEUOKFOKRVMCAW-AUSIDOKSSA-N 493.348 5.879 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3ccco3)s/c(=N\c3ccccc3)n2C[C@H]2CCCO2)cc1 13617355 JIOTVLMRBPJMQC-MJAPIOKUSA-N 459.571 5.782 0 40 JKAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1C 13680035 CXERWENASSGHPO-UHFFFAOYSA-N 463.386 5.592 0 40 JKAB COc1cc(C(=S)N2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1OCc1ccccc1 13721495 FROFJYZNJLTCBQ-UHFFFAOYSA-N 468.018 5.587 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1cccc2ccccc12 13758551 BKYIARLKJGAZHF-UBFVSLLYSA-N 489.358 6.198 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14272022 SQDQZBIUFNYVNV-UHFFFAOYSA-N 463.773 6.941 0 40 JKAB COc1cc(Br)cc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c1OC 15016737 MMUPIOYNWAMGOL-VGOFRKELSA-N 471.376 5.770 0 40 JKAB Cc1cccc(COc2ccccc2C(=O)OCC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1 15354997 NYQCBDNLJGKFLJ-UHFFFAOYSA-N 459.542 5.598 0 40 JKAB CC(C)COc1cccc(OCC(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1 15906544 BMJYFSNLBPTSID-UHFFFAOYSA-N 488.993 5.193 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)cc(I)c1O 15947489 LHZPLGBKGLLTJM-XLFHBGCDSA-N 484.359 5.011 0 40 JKAB CCOc1ccc2nc(NC(=O)Cc3csc(NC(=O)Nc4cccc(Cl)c4)n3)sc2c1 16047499 RYXSODHWHXMCJP-UHFFFAOYSA-N 487.994 5.630 0 40 JKAB COc1cc(CNCc2ccc3c(c2)OCO3)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16195651 KXWRDXHWWQSVOV-UHFFFAOYSA-N 480.775 6.253 0 40 JKAB CCOC(=O)c1c(Nc2nc3nonc3nc2Nc2ccc(C)cc2C)sc2c1CCCC2 16687733 MKLKWRPOPKZEBJ-UHFFFAOYSA-N 464.551 5.234 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(OCc3ccccc3)c2)n2ncnc2N1 17086254 ZHWDGNCJJYDUCG-SANMLTNESA-N 465.557 5.402 0 40 JKAB O=C(CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)o1)c1cccs1 17173044 LZROCVJFOZJYIY-UHFFFAOYSA-N 470.579 5.724 0 40 JKAB Brc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3C3CC3)o2)o1 17270434 FJIBPGVSCFLUBR-UHFFFAOYSA-N 450.343 5.039 0 40 JKAB O=C(Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1cccs1 18155674 ALGTXPXJYZRIKN-TXFWVUOCSA-N 477.541 5.364 0 40 JKAB O=C(c1cccs1)N1CCN(c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2)CC1 20096565 OLGNFCGDYOITNU-UHFFFAOYSA-N 459.615 5.161 0 40 JKAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 20112140 ASGXCDBYTPRXSS-OAQYLSRUSA-N 497.375 5.729 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)ccc1-c1ccc(CO)o1 20140299 QEVPRXJAMUOGIE-UHFFFAOYSA-N 457.404 5.979 0 40 JKAB CC1=CC(C)=Nc2cc(C(F)(F)F)ccc2N1CCNc1ncc(C(F)(F)F)cc1Cl 20405671 VLIFPNSLOWJXJG-UHFFFAOYSA-N 462.825 6.701 0 40 JKAB CCc1cccc(C)c1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccc(C)c(C)c2)c2ccccc21 20574167 WECYLTLOWSFRIV-GDLZYMKVSA-N 499.636 5.092 0 40 JKAB Cc1cccc(N2C(=O)C3=C(C2=O)[C@@H](c2ccc(Cl)cc2Cl)Nc2ccccc2S3)c1 22578798 XETQPAKTMLDONZ-OAQYLSRUSA-N 467.377 6.388 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1C 22606191 FPJVCHZAXFLBAN-VQTJNVASSA-N 480.605 5.382 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(C)c(O)c(-c2nc3ccccc3s2)c1 22716277 CGWCHRZQUAHCQC-UHFFFAOYSA-N 479.583 5.121 0 40 JKAB CC[C@H](CNC(=O)CSc1nnc(-c2cccc(C)c2)n1Cc1ccco1)c1ccccc1 24988977 DYHKSYYHEVXRJP-HXUWFJFHSA-N 460.603 5.297 0 40 JKAB CC(C)(C)c1ccc(-c2cs/c(=N\c3ccc(Cl)cc3)n2CCN2CCOCC2)cc1 27525649 HWNAWYQDKOVPSC-PNHLSOANSA-N 456.055 5.732 0 40 JKAB Cc1ccc(Cn2cc(Br)c(NC(=O)C(c3ccccc3)c3ccccc3)n2)cc1 27917231 OYSCWBQGSHWLSY-UHFFFAOYSA-N 460.375 5.773 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3nc(-c4ccc(NC(C)=O)cc4)cs3)c(C)o2)cc1 29120733 TXIQYPJIGZGNFC-UHFFFAOYSA-N 477.542 5.510 0 40 JKAB CCCCc1ccc([C@@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C(C)C)cc1 29194163 JNLQBTOEGWGGRY-QHCPKHFHSA-N 451.032 5.012 0 40 JKAB CS(=O)(=O)Nc1cccc(N[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c1 30026697 VZTLMVZXOQDRIO-HXUWFJFHSA-N 497.926 5.522 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc([C@H](C)CC)cc3)CC2=O)cc1 31903472 PGAGDPGUBOSZLH-BWKNWUBXSA-N 451.614 6.681 0 40 JKAB Cc1cc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)ccc1Cl 31903593 YAWOWFZUACNMOB-RTWAWAEBSA-N 490.003 5.267 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc(-c2ccccc2Cl)on1 32827328 WGGNEQIJZLBGBA-UHFFFAOYSA-N 452.725 5.403 0 40 JKAB Cc1ccc(Nc2nnc(SCc3cc(=O)n4c(n3)sc3ccccc34)s2)cc1C 32910148 ARVWKTGPDSDQGY-UHFFFAOYSA-N 451.602 5.413 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 33678016 ULFVGKBHARROBD-XTQVGHSUSA-N 491.600 6.906 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@H](C(C)(C)C(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CC[C@]12C 33706468 IEDYCIDJMALOQO-VZCUGQLVSA-N 476.742 7.899 0 40 JKAB S=C(c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1)N1CCN(Cc2ccccc2)CC1 35375827 MEKMISDEOZFDJS-UHFFFAOYSA-N 471.453 6.066 0 40 JKAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)Nc2cc(C)cc(C)c2)CCN(Cc2ccccc2)C3)cc1 35456307 NAPGGPSWRPFMGI-UHFFFAOYSA-N 492.623 5.033 0 40 JKAB CCOc1cccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 38771612 SUHSZHNMMCVWGL-SANMLTNESA-N 481.017 5.443 0 40 JKAB NC(=O)CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1ccc(OC(F)(F)F)cc1 44088065 NENCSWZFQQDOAH-UHFFFAOYSA-N 462.280 5.322 0 40 JKAB O=S1(=O)[C@@H]([C@@H]2CC3c4ccccc4C2c2ccccc23)[C@@H](N2CCCCC2)[C@H]1c1ccccc1 57675722 RRIBTWMCISRUHX-BFTLNNFCSA-N 469.650 5.677 0 40 JKAB in-vitro O=C(CCc1nnc(-c2ccsc2)o1)Nc1ccc(Oc2cccc(Br)c2)nc1 62606822 DYGVCPKYWNLOAF-UHFFFAOYSA-N 471.336 5.319 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3Cl)nc3ccsc3c2=O)cc1C 67673680 NWXVIGIOSAOZKJ-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB O=C(c1cc2ccccc2o1)N(CCN1CCOCC1)c1nc2c(C(F)(F)F)cccc2s1 77099368 HEAPUJYBJJSZJC-UHFFFAOYSA-N 475.492 5.040 0 40 JKAB O=C(C1[C@H]2CCCC[C@H]12)N(CCN(Cc1ccccc1)C(=O)C1[C@H]2CCCC[C@@H]12)Cc1ccccc1 100300095 FPJXCYROJGCBAX-FTVDGDNDSA-N 484.684 5.916 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)c4ccccc4)[C@@H](c4ccco4)C3=C(O)C2)cc1 100429439 CQSGQIRHQUVHOS-CHJDUVSTSA-N 490.559 7.152 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)c5cccc6c5n(c4=O)CCC6)cc3)sc2c1 100748918 BUUZBFBVVXKTQU-UHFFFAOYSA-N 467.550 5.491 0 40 JKAB COc1cc(C(=O)N2C(=O)N(c3ccc(F)cc3)[C@@]3(C)C[C@H]2c2ccccc2O3)cc(OC)c1OC 101354474 HUKNWEQUPDWBMO-CCLHPLFOSA-N 492.503 5.174 0 40 JKAB CCCCCc1nnc(NC(=O)c2ccccc2SCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)s1 102358427 FEWZCMCKRCWOFQ-LXZJYRNTSA-N 486.707 5.556 0 40 JKAB CCc1ccc([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 102728236 VQZSFLRIFPUOGK-MQSCRBSSSA-N 467.352 5.607 0 40 JKAB COc1cc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(O)=C32)cc(OC)c1OC 102749288 BWPQHDCQTMSJAO-LRTDBIEQSA-N 482.924 5.378 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCS5 118936333 AEUFAZYUGSISNO-ZIUAAVFSSA-N 472.823 9.124 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)Cc2cccc(Cl)c2)cc1 166047236 IDUUUAQHSWWDPY-UHFFFAOYSA-N 479.001 5.631 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3cn(Cc4c(F)cccc4Cl)c4ccccc34)C2=O)c1 214534962 VZQUTCKDUMRGDG-DHRITJCHSA-N 490.987 7.027 0 40 JKAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(F)c(Cl)c3)c2c1 215699376 SLDMUMBTMPJUGZ-KSEXSDGBSA-N 463.896 5.379 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Br)cc1 222461526 VLRHPFNHHBQLBX-JOCHJYFZSA-N 491.495 5.323 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccc(C)cc1 222495602 JSNAIMZAIYQZNL-RUZDIDTESA-N 464.606 5.002 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)(C)C 222555760 MKCKXEHHDTYKAV-YKSBVNFPSA-N 468.638 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222559039 NJBSSFBYKWVSOL-AOMKIAJQSA-N 465.421 5.267 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222587133 NOYDCVHBTRPYNF-MUUNZHRXSA-N 456.630 5.258 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 222740167 PZRFIJDIYIQUKU-QHCPKHFHSA-N 493.475 6.002 0 40 JKAB C[C@H](C(=O)NCCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222846975 VXCYVAHQYCMTSZ-LJQANCHMSA-N 469.412 5.312 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 223008293 ZINFABMCWLIKEJ-CQSZACIVSA-N 455.813 5.521 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223020347 RHGHSLKVEPJTSC-INIZCTEOSA-N 493.431 5.029 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Br)c(C)c1 223079756 CNTIBBCTWVLGRC-FQEVSTJZSA-N 489.454 5.087 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 223089550 BELXFDDOKIBAKM-IRXDYDNUSA-N 451.007 5.293 0 40 JKAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1 223233394 FWMTYCCTQSGCEA-JOCHJYFZSA-N 472.629 5.650 0 40 JKAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223241194 BJCYADAYLONDLE-FGZHOGPDSA-N 473.067 5.403 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 223281336 USVDBYJEPRORNM-FQEVSTJZSA-N 465.421 5.223 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1C 223400032 NWMKHLZTCVNBNV-LYZGTLIUSA-N 458.627 5.877 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 223430378 CJYSOJOPBCFGIY-CUBQBAPOSA-N 488.697 5.783 0 40 JKAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCc1ccccc1Cl)c1ccccc1 223545763 XKSVYZDVERUCNR-RUZDIDTESA-N 450.966 5.145 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 223653856 SIBUGNMGODILJG-QFQXNSOFSA-N 478.633 5.473 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 223732601 ZMABWSMELIFZCY-MHZLTWQESA-N 490.669 5.013 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(OC)cc2)cc1 223828648 YSPGQNJDEPEQQW-IZZNHLLZSA-N 470.598 5.457 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 223939905 XRAAKQGCHUGSEM-HNNXBMFYSA-N 451.369 5.151 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224146593 BMPFWAHLRJUVTI-IBGZPJMESA-N 491.495 5.180 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 224375977 CWFOCTVONXSKNB-VWLOTQADSA-N 497.466 6.091 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224386586 HAFPCFVFAOAGDT-SXOMAYOGSA-N 496.636 5.959 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n(-c2ccccc2)c1C 224450373 FFDFTDFRAKPABS-FTJBHMTQSA-N 456.590 6.114 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224452167 MCBFBYKGSXQFJK-BJKOFHAPSA-N 473.529 5.444 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224502053 CIAIBPTZGXTGPT-QHCPKHFHSA-N 477.476 6.167 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1COc1ccc(Cl)c(C)c1 224544911 UEQARBJPLPXOJV-UHFFFAOYSA-N 455.938 5.896 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccc(Cl)c(C)c1 224548830 CONAQWSYCWXLAY-UHFFFAOYSA-N 487.983 7.671 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 224556416 WZDHKTVLWLXMHX-HSZRJFAPSA-N 461.071 5.461 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1CSc1ccc(Cl)cc1 224675712 PSWKYYXXZDXUBQ-UHFFFAOYSA-N 457.979 6.301 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224704173 GQGQWAQSARHUAF-GOSISDBHSA-N 489.479 5.326 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 224764053 OUMOIQIJJKUCBJ-SSEXGKCCSA-N 478.636 5.937 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 224820449 FROAQUIDPJJOHS-SFHVURJKSA-N 477.045 5.579 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 224961849 XWTUOBVYUJPPHO-UHFFFAOYSA-N 466.924 7.707 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 225001706 XVDZDHFRIBIFEM-QFIPXVFZSA-N 458.602 5.161 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3)o2)N1CCCNc1ccccc1 225055081 RMNMIDKBVCKQMZ-FTJBHMTQSA-N 489.044 6.470 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 225275691 CPWIMBSOKDMPSI-HSZRJFAPSA-N 477.432 5.629 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 225313891 PQZGPGLCPAAVFS-MUUNZHRXSA-N 456.630 5.402 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 225348486 FPBHETGVWWNQIK-VWLOTQADSA-N 471.041 5.538 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 225373117 UITZSDJCUXAPMR-SANMLTNESA-N 466.691 5.609 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1 225374334 GRDGJQLERLDGIB-RUZDIDTESA-N 470.654 5.358 0 40 JKAB COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccccc1 225435324 DIZGZGXGFORAFP-UHFFFAOYSA-N 468.756 5.704 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225493071 WATHUVIODOVSAA-UTKZUKDTSA-N 465.421 5.403 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1 225513814 PMIFTZPWYCXVLC-MHZLTWQESA-N 476.592 5.069 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 225572830 UWPZSRACPJXRHO-RUZDIDTESA-N 481.061 5.268 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225595514 LICQSHPVHRPCFR-DEOSSOPVSA-N 469.412 5.230 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1C(C)C 225609991 JZKIHLQQHGKVDT-JWQCQUIFSA-N 479.625 5.221 0 40 JKAB Cc1ccccc1[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccccc1 225713133 AEHZJSGBIYXGAK-QHCPKHFHSA-N 452.601 5.020 0 40 JKAB C[C@H]1C[C@H](C)CN(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)C1 225730327 FZQMESDUKQLBID-SFTDATJTSA-N 465.707 5.870 0 40 JKAB Cc1cc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)ccc1Br 225825546 OAEOYAMAFLYPFL-UHFFFAOYSA-N 482.201 5.057 0 40 JKAB CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)c2cccnc12 225871050 AQDWMSJWNUDKAL-UHFFFAOYSA-N 457.401 7.171 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2C=Cc3c(ccc4ccccc34)N21 229636496 GYQNRUGZXLYVIO-HFLBTKGNSA-N 470.528 5.113 0 40 JKAB O=C(O)c1ccc([C@@H]2CCCN2S(=O)(=O)CCCc2ccccc2)nc1CCCc1ccccc1 257248661 JERGQHWHQXMOEI-MHZLTWQESA-N 492.641 5.055 0 40 JKAB CC(C)(NC(=O)CCc1ccccc1)C(=O)N1[C@H]2CC[C@H]1CC(Cc1ccc3cnccc3c1)C2 257296902 REXMSNGZNUCZTK-SVBPBHIXSA-N 469.629 5.075 0 40 JKAB O=C(c1ccnc(Cc2ccccc2)c1)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257308321 TWHVNDOHQPYYNF-HSZRJFAPSA-N 471.988 5.924 0 40 JKAB CCc1ccc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCCCC3)C2)cc1 257318605 VORHXMZACGZCDH-DHLKQENFSA-N 469.025 5.215 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=S)N1 408604108 DKVNOSJODFBTGZ-FQEVSTJZSA-N 457.477 5.397 0 40 JKAB Cc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408618332 FLMVKTCXSIULEX-UHFFFAOYSA-N 482.911 5.398 0 40 JKAB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1cccc(C(F)(F)F)c1 408644036 DHRYBQOTQYUIRZ-UHFFFAOYSA-N 450.240 5.353 0 40 JKAB Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1C 408646505 POXQZNRQNATXSX-UHFFFAOYSA-N 479.363 6.621 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(-c2ccc3ccccc3c2)n(-c2ccccc2)n1 408727244 VKTVCTZZCWORPK-UHFFFAOYSA-N 458.348 7.252 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1 408748909 CRLMNFBBCMPPPS-UHFFFAOYSA-N 459.552 5.136 0 40 JKAB CCCCSc1nc2ccc(NC(=O)c3ccccc3C(=O)NC3CCCCC3)cc2s1 408749071 KYDMJPNFHZPYLN-UHFFFAOYSA-N 467.660 6.503 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)c1 408750521 OICYHBHOCAOIPG-OALUTQOASA-N 479.627 5.324 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)cc1C 408750730 RAAOLQSUMAYQHB-UHFFFAOYSA-N 491.594 5.594 0 40 JKAB O=C(CSCc1cccc(Br)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 408920431 HLYIBEWKRAZCIE-UHFFFAOYSA-N 491.432 5.122 0 40 JKAB Oc1nc(-c2ccc(-c3ccc(Br)cc3)o2)nc2sc3c(c12)CCCCCC3 408992850 USLVEVUHKMHQFJ-UHFFFAOYSA-N 455.377 6.745 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C(=O)O2)cc1 409004074 NYKGJHSBXJRDEJ-JLPGSUDCSA-N 491.971 6.451 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1Cl 409018499 HOIUHRFSMHOKJW-FGHSJCFPSA-N 454.350 6.546 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nnc2-c2ccccc2)cc1 409094991 GXIKUCJXRRFFDE-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1Cl 409105669 LOHYMNHHJHWVIH-CIAFOILYSA-N 466.896 5.160 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccccc1 409109941 OGVOCVZUDIQBEU-UHFFFAOYSA-N 491.012 6.149 0 40 JKAB O=C1Nc2ccccc2/C1=C/c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1 409116724 ONWOLFRJJWYFPG-BOPFTXTBSA-N 475.169 6.828 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)ccc1OCc1ccc(Cl)c(Cl)c1 409121691 ZGBQEDLOQLDDBP-XKZIYDEJSA-N 496.434 7.514 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409135260 XVAFGBJQXSAOML-CQSZACIVSA-N 492.432 5.135 0 40 JKAB CC(C)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccc(Br)cc23)C1=O 409138401 BFCDHGGQEGSNAH-FBHDLOMBSA-N 469.404 6.144 0 40 JKAB Cc1ccc(OCCn2cc(/C=C3\SC(=O)NC3=O)c3cc(Br)ccc32)cc1 409139779 BNRKIPGZDXYIHC-GRSHGNNSSA-N 457.349 5.115 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2c[nH]c3ccc(Br)cc23)C1=O 409162819 IFXUABNHSGJGPZ-LSCVHKIXSA-N 484.375 5.222 0 40 JKAB COc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccc(Br)cc1 409191757 MKPOFQWOGNCCFU-MOSHPQCFSA-N 492.325 5.330 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O)Nc1ccc(F)c(Cl)c1 409224216 KGDJRMZHUAILCB-WSDLNYQXSA-N 496.947 5.733 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367358 UOLPYVZAHOEHRV-UHFFFAOYSA-N 464.631 5.367 0 40 JKAB CCOc1ccccc1CC[C@@H]1O[C@@H]2c3cccc([C@H](C)CC)c3OC(C)(C)[C@H]2C[C@H]1C(=O)O 585265599 LKWIKYQKPJXRRG-AFYPYBPKSA-N 466.618 6.550 0 40 JKAB O=C(O)c1sc([C@@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1CCCc1ccccc1 585265803 QLTCAELNDVPHKA-NRFANRHFSA-N 469.006 5.576 0 40 JKAB CCN1CCCCCCN(C(=O)c2ccccc2C)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583244 MCCGRKYQAHGCMW-MHZLTWQESA-N 498.667 6.164 0 40 JKAB C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1cccc(O)c1)CC(=O)O3 1614471122 YMBWRXAYJBJLRR-IERDGZPVSA-N 464.514 5.021 0 40 JKAB biogenic COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)Nc2ccccc2OC)cc1 884094 NRZSDTSUGZTTTA-UHFFFAOYSA-N 473.598 5.253 0 40 JKAB Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc3c(c(-c4ccco4)c12)CCCC3 1245342 GLSAMKKRDZHXGY-UHFFFAOYSA-N 468.376 6.032 0 40 JKAB COc1ccc(CSc2ncnc3c2sc2nc(C(C)C)c4c(c23)CC(C)(C)OC4)cc1 1254099 OIMWYDRJGMENCB-UHFFFAOYSA-N 465.644 6.515 0 40 JKAB CCCc1nc2ccc(NC(=O)C3CC3)cc2c(=O)n1Cc1ccc(-c2ccccc2OC)cc1 1331510 MJZODCTWJOVOFW-UHFFFAOYSA-N 467.569 5.421 0 40 JKAB CCc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(CCc2ccccc2)C(=O)c2cnccn2)cc1 1333053 FNDNEXRBHQWCSR-MHZLTWQESA-N 482.559 5.243 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1ncnc2c1cnn2-c1ccccc1Cl 1346494 WGTGESNLYODMTR-UHFFFAOYSA-N 451.983 5.325 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)cc1 1376512 PISNMCIYKSDSRO-UHFFFAOYSA-N 479.631 5.275 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)n2nc(-c3ccccc3)nc2N1 1793418 WLQLSOPCPGTTIY-QFIPXVFZSA-N 476.367 6.180 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc(N)c2c3c(sc2n1)CSC(C)(C)C3 1842264 WEIPAORDIQBRDL-AWEZNQCLSA-N 472.705 5.071 0 40 JKAB CCc1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccccc4F)ccc3c2=O)cc1 1915190 ISHDLYQFZOGQTO-UHFFFAOYSA-N 458.407 6.885 0 40 JKAB CCCCCOC(=O)CCCCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 2078999 ONJYVLKRQUZBIJ-NBAFEDJBSA-N 459.586 5.172 0 40 JKAB CCSc1nnc2c(n1)O[C@@H](/C(C)=C/c1ccccc1)N(C(C)=O)c1ccc(Br)cc1-2 2122530 ADRJFFVKVUOLBE-VKXNWWILSA-N 497.418 5.588 0 40 JKAB CCOC(=O)c1ccccc1OCc1cc([C@@H]2NCCc3c2[nH]c2ccccc32)ccc1OC 2151289 MODMKZKNNYYVER-SANMLTNESA-N 456.542 5.167 0 40 JKAB biogenic CCCc1nc2sc3c(SCC(=O)NCCc4ccccc4)ncnc3c2c2c1CCCC2 2249838 XMEULXFHSKBKRN-UHFFFAOYSA-N 476.671 5.522 0 40 JKAB Nc1c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc2n1-c1ccc(Cl)cc1 2249900 AFTGQCPQPGTSBH-UHFFFAOYSA-N 462.340 5.393 0 40 JKAB CCOc1ccc([C@H](NC(=O)c2ccccc2)c2cc(OC)c(OC)cc2Br)cc1 2299378 SCUSRHLXKITWRV-QHCPKHFHSA-N 470.363 5.384 0 40 JKAB C[C@H](NC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12)c1ccccc1 2339385 QYQAXUOXMSTHJB-AWEZNQCLSA-N 476.367 5.954 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Cl)c(Cl)c1)N(c1nnc(C)s1)C3=O 2412568 LYFUCHRECVHKGP-KRWDZBQOSA-N 458.326 5.318 0 40 JKAB COc1ccc(-c2cc(-c3nnc(COC(=O)c4ccc(O)cc4)o3)c3ccccc3n2)cc1OC 2640415 NEPRUEYVUDYLPJ-UHFFFAOYSA-N 483.480 5.032 0 40 JKAB O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1 2721772 ZONCVRWCBLECGF-UHFFFAOYSA-N 497.063 5.430 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)sc2c1CCC2 2752204 SVVMBFJADWMRHP-UHFFFAOYSA-N 472.566 5.890 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cccc(Cl)c4)cc3N2)cc1 3011557 IMPZQRAPKZKZPU-IEBWSBKVSA-N 464.875 5.135 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)c1ccnc2nc(SCc3c(F)cccc3Cl)nn12 3110964 PTNVLEQBZBAELP-NSHDSACASA-N 483.783 6.656 0 40 JKAB O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N(c1ccccc1)c1ccc2ccccc2c1 3215711 URZKCRFZCNFGDC-UHFFFAOYSA-N 484.602 6.681 0 40 JKAB CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)cc1 3226440 IWNHXCIPEXUJIR-UHFFFAOYSA-N 459.590 5.875 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)cc(Cl)c1 3244030 WMKVHEPUIVUUQW-UHFFFAOYSA-N 484.261 5.946 0 40 JKAB CCc1cccc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)c1 3270075 VTPABNDIHGDYSV-UHFFFAOYSA-N 460.961 6.044 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2ccccc2F)c2ccccc2)sc2c1CC[C@@H](C)C2 3282304 SKEMLJVGPYWMSW-WAIKUNEKSA-N 495.572 5.726 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1ccccc1OCc1ccc(F)cc1 3290549 SCPFLBVTJBZDEC-UHFFFAOYSA-N 461.274 5.570 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)CCN2c3ccccc3Sc3ccccc32)c2ccc(C)cc2)cc1 3326053 DEGNFGQYYVGIRU-WJOKGBTCSA-N 493.628 7.464 0 40 JKAB Brc1ccc([C@H]2C[C@H](c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1 3642330 DWJXAPPONFZEJG-DHIUTWEWSA-N 461.363 5.766 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1O[C@@H](C)CC 3769412 AOLHCBFMZATSQS-OMBDHMDGSA-N 480.413 6.806 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(C=C(c3ccccc3)OC2=O)[C@H]1c1ccccc1 8430791 QLHUDUSIVLBNOW-HOFKKMOUSA-N 472.928 5.200 0 40 JKAB COCCCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccc(C(C)(C)C)cc1 8446360 YAQOPPJEYNHOTA-UHFFFAOYSA-N 466.651 5.627 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccc(OC)cc3)CC2=O)cc1 8606605 NWFLMCBSZQJVSC-QFIPXVFZSA-N 499.611 5.823 0 40 JKAB O=c1/c(=C/c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)sc2nc3ccccc3n12 8817730 JMXNXJUGJZBIEW-FBHDLOMBSA-N 487.795 5.996 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cccc(Cl)c1N1CCCCC1 8901096 BTYNCGZQEATZCH-CSKARUKUSA-N 475.803 7.549 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Br)cc21 8923761 VQKGSYWJBUPJHN-XMMPIXPASA-N 481.777 5.675 0 40 JKAB COc1ccc(-c2cn(C(=O)c3ccc(Br)cc3)nc2-c2ccc(OC)cc2)cc1 8925694 ZHCHQRQKYDVFHR-UHFFFAOYSA-N 463.331 5.685 0 40 JKAB CCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4[C@H]3c3ccccc3)ccc12 8952336 VYBJTOSVDAFBJG-DOUMQJFESA-N 475.585 5.019 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c2ccccc2S1 9056307 HFLXWGNDOLDYDQ-HNNXBMFYSA-N 475.039 5.057 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)Cc4cccc5ccccc45)c3)s2)cc1 9062322 HWRKHORJXZWFFY-UHFFFAOYSA-N 494.576 5.800 0 40 JKAB NC(=O)N[C@@H](CC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(Cl)cc1 9125176 KHDNRFIPKMLDRV-FQEVSTJZSA-N 464.978 5.279 0 40 JKAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc2c(=O)n3c(nc2c1)CCCCC3 9128558 VBENHWHKKROGLH-UHFFFAOYSA-N 497.576 5.109 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1ccc2ccccc2c1 9233193 TUQSBFZMOUKCEV-YZSQISJMSA-N 451.547 6.655 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc4c(c3)OCO4)cc2)C(=O)N1Cc1ccc(F)cc1 9233241 KOVGEWCISYANHZ-FSJBWODESA-N 463.486 5.370 0 40 JKAB C[C@H](NC(=O)c1cccc(Br)c1)c1nc2ccccc2n1Cc1ccccc1F 9370132 CNEXUBWEZHRCAC-HNNXBMFYSA-N 452.327 5.477 0 40 JKAB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)C(c2ccccc2)c2ccccc2)c1C(N)=O 9390700 CQMSHMPQUQMDGN-UHFFFAOYSA-N 484.577 5.246 0 40 JKAB CCOc1cccc2sc(N(Cc3ccccn3)C(=O)Cc3cccc4ccccc34)nc12 9401666 SURORRJNNUVETL-UHFFFAOYSA-N 453.567 6.019 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)s1 9424268 KNAWDMGNKHWVTC-WIYYLYMNSA-N 494.241 7.368 0 40 JKAB Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)CCC(=O)O)[C@@H](c4cccs4)C3)c(-c3ccccc3)c2c1 9427748 JUESWOGYRKVZQF-OAQYLSRUSA-N 485.565 5.108 0 40 JKAB Cc1ccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)cc2)cc1C 9434633 HQUGRGKLRXOEMF-INIZCTEOSA-N 460.599 5.851 0 40 JKAB COc1ccc(-n2nc(C)c3c2N=C(O)C[C@@H]3c2ccccc2OCc2cccc(F)c2)cc1 9486810 PGYGUESMCIGKJF-HSZRJFAPSA-N 457.505 6.031 0 40 JKAB CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1 9507725 KQGSRXXBFOLBKM-UHFFFAOYSA-N 470.426 5.083 0 40 JKAB CC(C)Cn1c(S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nnc1-c1ccco1 9567062 CEIMZZRWXUBQSI-IBGZPJMESA-N 472.998 5.161 0 40 JKAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccccc32)cc1OC 9614501 RSZYBNVWVOQHQZ-GDLZYMKVSA-N 473.569 5.143 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1)C(=O)NC1CCCC1 9630715 BYHSZHYNAFSEFU-QGZVFWFLSA-N 452.624 5.423 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)o2)cc1 9669884 GAGVPJLCPWNMHQ-UHFFFAOYSA-N 465.623 5.304 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)c(C)c1 9750071 SCNFBDREINJBER-UHFFFAOYSA-N 475.595 5.600 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nnc(C3CC3)n2-c2ccccc2)cs1 9789072 LWKJEJPZIIGYLM-UHFFFAOYSA-N 475.643 6.195 0 40 JKAB O=C(O)c1cc(NCc2cc(Cl)ccc2OCc2ccccc2Cl)ccc1N1CCOCC1 9891866 BFEPVCZAHSVQJG-UHFFFAOYSA-N 487.383 5.719 0 40 JKAB COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)c1OCc1ccccc1 9934418 ISRNCRCLQUYOEN-SANMLTNESA-N 495.583 5.410 0 40 JKAB O=C(COCC(=O)N(c1ccccc1)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 9934849 AFNWAMMDAHAAEO-UHFFFAOYSA-N 452.510 5.799 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc(OCC)c1OCC 10039180 ZMVCMDAGKPSWEC-UHFFFAOYSA-N 497.016 7.065 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(OCc3ccccc3)c2)no1 11614451 HPSDFCYROFHZSZ-RUZDIDTESA-N 482.467 5.557 0 40 JKAB CCc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1 12413250 NVLAJEFUELHHLW-XMMPIXPASA-N 475.585 5.266 0 40 JKAB biogenic CCOc1ccc(C(=O)Nc2cc(C)nn2-c2nc(-c3ccc(C)cc3)cs2)cc1OCC 12441885 QJZMYQHRJSTFRS-UHFFFAOYSA-N 462.575 5.662 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(-n2nc3ccccc3n2)c1 12447391 OHPFKKWYUHEAKQ-UHFFFAOYSA-N 460.843 5.419 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)c(C)c1 12482635 KTUFUSAAZQPOEG-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CCN(C(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccccc1)C1CCCCC1 12547023 NCBXBDNAVRUDMK-UHFFFAOYSA-N 450.608 5.216 0 40 JKAB Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)c4ccccc4C)sc3nc2c1 12635810 INOXCELDVMXDPH-UHFFFAOYSA-N 457.599 5.772 0 40 JKAB CCc1c(C)sc2nc(SCc3nnsc3Cl)n(-c3ccc(OC)cc3)c(=O)c12 12745762 CMBLKFLLXCPLLJ-UHFFFAOYSA-N 465.025 5.124 0 40 JKAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N[C@H](C)c1cccc(C(F)(F)F)c1 12785364 KZGLEBKYDRQUFE-OAHLLOKOSA-N 475.536 5.199 0 40 JKAB CCc1ccc([C@@H]2CN3C(=O)CN(Cc4ccc(F)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12872569 NCFUWSZABGWMOM-NGQVCNFZSA-N 481.571 5.101 0 40 JKAB biogenic COc1ccc(-c2nc(NC(=O)/C=C/c3ccc(OCC(C)C)c(OC)c3)sc2C)cc1 13041843 PLXUULRFRQUKMZ-NTUHNPAUSA-N 452.576 5.822 0 40 JKAB CCOc1cc(/C=C/C(=O)NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)ccc1OCC(C)C 13097287 CCPPAZYGJUCSGQ-SWDTZWKESA-N 488.653 6.624 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)c1ccc(Br)cc1 13114962 YUAWJJRRZKJCDK-QWHCGFSZSA-N 480.359 5.081 0 40 JKAB Cc1oc2ccccc2c1-c1cs/c(=N/S(=O)(=O)c2ccc(Cl)cc2)n1-c1ccccc1 13174867 ZOFLYQBBHKNUQV-SHHOIMCASA-N 480.998 6.203 0 40 JKAB Cc1cc(C)c2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13499039 KAJRDQYTUXNHJB-OZXSUGGESA-N 492.668 5.015 0 40 JKAB COc1ccc(OC)c([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)/C=C/c2ccccc2)c1 13533648 ZNIQOCCFILAUMQ-ZJRYQZHFSA-N 491.385 5.857 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 13788094 MBIOULGFXPJTOP-DSITVLBTSA-N 474.582 5.248 0 40 JKAB O=C(OC1CCCCC1)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 13857724 GMFLGRSHEMWZQA-PAIGMYNKSA-N 477.560 5.573 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)ccc1OCc1ccccc1 13928543 GQLVUEMEBGWSHP-BKUYFWCQSA-N 478.342 5.771 0 40 JKAB CCCC1CCC(c2ccc(-c3noc(-c4ccc(C5CCC(CCC)CC5)cc4)n3)cc2)CC1 13939994 LFOSIYCQAZDXRB-UHFFFAOYSA-N 470.701 9.551 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)CN[C@H](c1ccc(C2CCCCC2)cc1)C(C)C 14141522 OCSQXCXIMWQNIZ-MHZLTWQESA-N 451.611 5.627 0 40 JKAB O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1cccc(OCc2ccccc2)c1 14271392 JVZBDBQOPVREMX-UHFFFAOYSA-N 453.567 5.378 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)C(c1ccccc1)c1ccccc1 14275432 UGFUSMACAQNISM-UHFFFAOYSA-N 497.023 6.528 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1 14278311 KBYLVFNYVUNASS-UHFFFAOYSA-N 485.765 6.707 0 40 JKAB Cc1ccc(-c2nc(C)sc2CC(=O)Nc2nnc(SCc3ccccc3F)s2)cc1 14694920 NAGYGVFWXYNDMP-UHFFFAOYSA-N 470.620 5.891 0 40 JKAB COc1cccc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Sc2ccccc2)c1 15860639 IKTAZPSUPCDHMK-UHFFFAOYSA-N 473.623 6.489 0 40 JKAB CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1cc(=O)c2cc(Cl)ccc2[nH]1 15865342 RVMLSPAAWRMVSD-UHFFFAOYSA-N 483.037 5.962 0 40 JKAB Cc1cccc(-n2c(CSc3ccccc3)nn(CC(=O)Nc3cccc(Cl)c3C)c2=S)c1 16768691 UKYLPEXGGUZXGR-UHFFFAOYSA-N 495.073 6.605 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846771 MQDZFBWKABMJEW-UHFFFAOYSA-N 470.019 5.838 0 40 JKAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C(C)C)cc3)CC2=O)cc1 16903180 IRYIGIXFSORAIQ-ILBGXUMGSA-N 483.612 5.429 0 40 JKAB Cc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4cccc(C)c4)cc3)n2)cc1 17042895 PZAAWXOOLLKAJR-UHFFFAOYSA-N 459.575 5.690 0 40 JKAB CC(C)(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Br)cc3)c3ccccc32)cc1 17086646 VEYCTOGVHPJONI-HHHXNRCGSA-N 492.413 5.754 0 40 JKAB COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2ccccn2)c1 17121882 LAJVFXPPEUCYBD-UHFFFAOYSA-N 474.630 5.639 0 40 JKAB CCCC(CCC)C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1cccc(Cl)c1 17269739 YWCBYNUEWOQMES-UHFFFAOYSA-N 451.962 5.118 0 40 JKAB Clc1ccc2c(c1)C[C@H](N1CCN(Cc3ccccc3)CC1)c1cccc(Cl)c1S2 19369495 NRQUMGJPAWYFEI-QHCPKHFHSA-N 455.454 6.560 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 19856654 XFINKACPWHSOHX-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1oc2ccccc2c1NC(=O)[C@H]1COc2ccccc2O1 19927842 OSBDQJZXNAMCSJ-HXUWFJFHSA-N 482.414 5.482 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 20105255 PGZSQVJJSVVXRC-XMMPIXPASA-N 480.630 5.083 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccccc1 20110212 JJFJCRXWJBMCPS-AREMUKBSSA-N 491.012 5.969 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1 20458445 FGIUTMPSFWRLGU-SANMLTNESA-N 456.567 5.315 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)/C(=C/c1ccccc1Cl)c1ccccc1 20460600 OQVJUXGMVLIMBC-JJIBRWJFSA-N 489.984 5.715 0 40 JKAB O=C(COc1ccccc1Cl)Nc1ccc2nc(SCCOc3ccccc3)sc2c1 20895069 REYQENHLQNMCDH-UHFFFAOYSA-N 471.003 6.138 0 40 JKAB CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(Br)c2)n2c(nc3ccccc32)N1 20969954 CXFJBYTUFOYTFQ-QFIPXVFZSA-N 477.337 5.866 0 40 JKAB Cc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)cc1 21962860 DXKLXFNCYKINMK-UHFFFAOYSA-N 474.552 5.555 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)s2)cs1)C1(S(=O)(=O)c2ccccc2)CCCC1 22240475 JQJWVRUBVRQNNB-UHFFFAOYSA-N 453.010 5.250 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 22278508 WWQUKVJKAWCXOI-UHFFFAOYSA-N 490.556 5.760 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1Cl 22713530 WAVUGXDIUVBNLV-UHFFFAOYSA-N 477.417 5.070 0 40 JKAB Cc1nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2c(=O)n1-c1ccc(F)cc1 23143856 FSOSGMDKOZRRGB-UHFFFAOYSA-N 472.303 5.158 0 40 JKAB Cc1nc(COc2ccccc2/C=C/C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cs1 25613026 WOXTVRBGEDNSHT-CMDGGOBGSA-N 456.571 5.236 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)Nc1nn(Cc2ccc(F)cc2)cc1Br 28229242 KSCRIVMWWHFSHB-UHFFFAOYSA-N 457.225 5.496 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(Cl)c2)ccc1NC(=O)c1cc2ccccc2o1 32115472 XSTWQZSUTAMAOZ-UHFFFAOYSA-N 463.946 5.774 0 40 JKAB COc1ccc(Br)cc1-c1nc(CS[C@H](C)C(=O)Nc2c(C)cccc2C)cs1 32779060 JPPSAXWXQHLPMQ-OAHLLOKOSA-N 491.476 6.458 0 40 JKAB COc1ccc([C@@H]2CCCN2C(=O)c2sc(COc3ccc(F)cc3)nc2C)c(OC)c1 32898865 DCTUOKZQHUKFNC-FQEVSTJZSA-N 456.539 5.164 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2s1)Nc1ccccc1F 33018361 SVJYICUVOUXVAZ-UHFFFAOYSA-N 486.981 6.464 0 40 JKAB Cc1cccc(OCC(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)c1 33782413 AMBDXRWQYPLDNW-WZXMUDKHSA-N 472.535 6.475 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(C)cc1)C(c1ccc(Cl)cc1)=N2 35372554 ZNIQLHXBFITYRB-UHFFFAOYSA-N 455.027 5.034 0 40 JKAB O=c1c2c(ncn1Cc1ccccc1Cl)c1ccccc1n2Cc1c(F)cccc1Cl 35400285 FEKIVHDGUYSSKA-UHFFFAOYSA-N 452.316 5.894 0 40 JKAB COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3cccs3)nc2C)cs1 40556496 HAZCHHJFUMVEMN-UHFFFAOYSA-N 463.009 6.294 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccccc1 44884022 OODKZFNVFWCEML-RUZDIDTESA-N 476.623 5.401 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57642049 YBKFSWZKILSPRL-DEOSSOPVSA-N 474.609 5.383 0 40 JKAB CCOc1ccc(CNC(=O)c2scc(-c3ccc(Cl)cc3)c2-n2cccc2)cc1OCC 64472777 RZAAKGZKZQFLHF-UHFFFAOYSA-N 481.017 6.587 0 40 JKAB CCOc1ccc(-n2nc(-c3nc(-c4ccc(SC)cc4)no3)c3ccccc3c2=O)cc1 64949843 WXHFVORLTPBQDD-UHFFFAOYSA-N 456.527 5.223 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1)[C@@H](c1ccccc1)C1CCCC1 67192436 FOYRQNVOORUIOC-ACHIHNKUSA-N 459.633 7.728 0 40 JKAB COc1ccc(Cn2cnc3sc(-c4nc(-c5ccc(Cl)cc5)no4)c(C)c3c2=O)cc1F 67260360 HDMYFFJBRGRLQQ-UHFFFAOYSA-N 482.924 5.333 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1 67689542 YGLOLIUGCNMLDF-UHFFFAOYSA-N 477.655 5.774 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 70691569 CZCROZIJKBXZDP-ADFYSMSYSA-N 456.667 6.285 0 40 JKAB biogenic COc1ccc2nc(Cl)c([C@@H]3CC(c4cccc(Cl)c4)=NN3C(=O)CCC(=O)O)cc2c1 95532171 HBEGKXCQIZWWOL-FQEVSTJZSA-N 472.328 5.093 0 40 JKAB COC(C)(C)c1cccc(Br)c1-c1c(Br)cccc1C(C)(C)OC 96171882 BJMWZOBQDFPLOA-UHFFFAOYSA-N 456.218 6.642 0 40 JKAB CCC(C)(C)[C@H]1C/C(=C/c2ccc(N3CCOCC3)cc2)c2nc3ccccc3c(C(=O)O)c2C1 96767554 XCSCTVGNIAKSIX-FQEQIMQSSA-N 470.613 6.309 0 40 JKAB C[C@H](NC(=O)C(C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)C12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@@H]2CC[C@@H]1C2 100243992 RQIKJHBGAARHAO-KZOVVSLFSA-N 480.737 5.701 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(Cl)cc1 100425271 KAUMIFVSHVICQL-SLGOVJDISA-N 499.054 8.470 0 40 JKAB CCOc1ccccc1NC(=O)NC1C[C@H]2CCC[C@H](C1)N2CC(=O)Nc1c(CC)cccc1CC 100433549 UJXBKUDDTZQVIK-DNQXCXABSA-N 492.664 5.356 0 40 JKAB O=C(Nc1ccccc1Br)[C@@H]1[C@@H](C(=O)Nc2ccccc2Br)[C@H]2C=C[C@H]1C2 100519889 ATTZHFWNMFSHMT-OYUDYFSCSA-N 490.195 5.227 0 40 JKAB CN1c2ccccc2C(C)(C)[C@@]12C=C(c1cccs1)C=C(c1ccccc1)[C@H]2C(=O)c1cccs1 102156404 IKRIXHMYIJAEBC-IZEXYCQBSA-N 493.697 7.956 0 40 JKAB COc1cc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(O)=C32)cc(OC)c1OC 102749291 BWPQHDCQTMSJAO-ASSNKEHSSA-N 482.924 5.378 0 40 JKAB CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@H]2C1=O 102760026 CICFCRFDQMHNBT-DNVJHFABSA-N 498.457 5.035 0 40 JKAB Clc1ccc(COc2ccc(CNc3ccc(Cl)cc3Cl)cc2Br)cc1 106982529 QRXXBFIXFONWCT-UHFFFAOYSA-N 471.609 7.600 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H]([n+]5ccc6ccccc6c5)CC[C@]4(C)[C@H]3CC[C@@]21C 118925644 ZREHRAZNNWTFMO-MIGPVIQLSA-N 498.819 9.710 0 40 JKAB Cc1cccc2c(C(=O)Nc3cccc(C(=O)N4CCOCC4)c3)cc(-c3ccc(Cl)cc3)nc12 138843409 RQTSRYZZCUBWPC-UHFFFAOYSA-N 485.971 5.588 0 40 JKAB Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccc4c(c3)OCO4)ccc12 215736845 RCBHEXZFPQPGRR-UHFFFAOYSA-N 473.432 5.425 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br 222397932 OCRRHNYAKYJBNK-FQEVSTJZSA-N 495.845 5.122 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 222479925 ZPPLFTNZFLIEKL-XMMPIXPASA-N 485.411 5.067 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 222480825 OBDDJLWSHDSILQ-RDPSFJRHSA-N 456.652 5.041 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Br)cc1Cl)[C@H](C)C(=O)NC(C)(C)C 222701488 VUCXMYFVXAJVER-MRXNPFEDSA-N 495.845 5.122 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc4ccccc34)ccc2Cl)cc1 222850166 PFLRCCNFLOMSNV-UHFFFAOYSA-N 464.974 5.532 0 40 JKAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1cccc2ccccc12 222866780 KLOJSKBOKMYBSY-UHFFFAOYSA-N 499.419 5.658 0 40 JKAB CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 222895907 CTJYTGMBEKONNQ-UXHICEINSA-N 460.372 5.626 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222941540 MVWHRTFZRPDOCC-LJQANCHMSA-N 480.605 5.162 0 40 JKAB COc1ccccc1CNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223358820 SHDCKBHZTQKICN-HKBQPEDESA-N 492.619 5.714 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1 223442438 NWXVKCPQTMKICA-MHZLTWQESA-N 476.592 5.104 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 223658227 TTXCCZMVJPPPNY-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1 223704131 JDKKVQHRXQDEHM-AJTFRIOCSA-N 476.592 5.068 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 223713074 WCCYFQRWDYULCK-LOSJGSFVSA-N 497.064 5.377 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1C1CCCCC1 224010411 DSGMFJHKWQEQQR-FTJBHMTQSA-N 474.630 5.911 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COc1ccccc1C 224103978 OVFDEELFESCLCA-UHFFFAOYSA-N 473.956 7.281 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)cc1 224189559 CRSJNQFMMHKXIB-ZEQRLZLVSA-N 455.539 5.305 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1C 224259425 FEDHXYGBELFACL-RRPNLBNLSA-N 467.642 5.737 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(Cl)cc3)o2)c1 224314778 GJXNTRQPRSBAHJ-JWQCQUIFSA-N 492.069 7.273 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccccc1 224363978 VNIFZJMYSCDITK-UHFFFAOYSA-N 453.538 6.496 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1 224379082 NPQRIUIKIFBDKF-FTJBHMTQSA-N 453.615 5.627 0 40 JKAB O=C(NCc1cccc(C(F)(F)F)c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224393894 YDRFJIYINDBUQR-UHFFFAOYSA-N 468.884 5.090 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 224448338 KLBKETSHDCTXKT-XZOQPEGZSA-N 493.947 6.009 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 224450662 WNKRFXUJCALMQG-QFIPXVFZSA-N 465.396 5.541 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C)ccc2C)cc1COc1ccc(-c2ccccc2)cc1 224553129 RSLUIGAZWCSBRE-UHFFFAOYSA-N 451.566 7.200 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1OC 224559875 ZPGICQAVKZAFNR-LOSJGSFVSA-N 456.571 5.067 0 40 JKAB Cc1ccccc1N(Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1)S(C)(=O)=O 224644806 BXPATIZLSHALSK-UHFFFAOYSA-N 470.594 5.465 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 224691885 DDFSGABWPCLSBS-OAQYLSRUSA-N 495.845 5.061 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)c1 224707609 CXXNNSGZRVNSRM-LJQANCHMSA-N 491.495 5.241 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1 224881470 SDZHQYDKQVYPIL-RPBOFIJWSA-N 492.000 6.276 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CCCCC4)cc3)c2)CC1 224958428 ONPXESLBYJVGDC-UHFFFAOYSA-N 476.042 5.003 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224964229 JRRORIRUHLJOLN-LJAQVGFWSA-N 486.631 5.684 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 225133367 KYZHXMKFZOKYTI-FQEVSTJZSA-N 451.394 5.014 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225240474 NCCBWVLRKADSQL-SSEXGKCCSA-N 498.667 5.771 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 225357942 LVNIXTKFJKPUAK-DEOSSOPVSA-N 477.476 6.383 0 40 JKAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccccc2)o1)Nc1ccccc1 225513640 WJCRMWYHJGYYPS-RPBOFIJWSA-N 486.622 5.437 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 225529359 MGDJJDZUCKOOJB-CVDCTZTESA-N 461.071 5.853 0 40 JKAB COC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1Cl 225583428 CLCPZRWGPTXZPE-AWEZNQCLSA-N 472.796 5.747 0 40 JKAB CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCCN2CCCCCC2)cc1 225742675 QROHRBUSNVOYAX-UHFFFAOYSA-N 460.703 6.528 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)ccc1O[C@H](C)CC 225766916 SHOGNBFEHKYWTN-QGZVFWFLSA-N 492.443 7.188 0 40 JKAB Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(=O)N[C@@H](C)c2ccccc2)cc1 256055289 AWQRSZCKJWFRMX-KRWDZBQOSA-N 498.651 5.514 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@H]2O[C@H]3c4cccc(O)c4O[C@@](C)(Cc4ccc(F)cc4)[C@@H]3C[C@@H]2C1 257247392 IYVVSTRKZPKAGA-DLWWSXTJSA-N 483.580 5.628 0 40 JKAB Cc1ccc(Oc2cc(C)nc([C@H]3CCCCN3C(=O)c3ccnc(-c4cncnc4)c3)n2)cc1 257260526 LDGNFCPMYGBTMW-XMMPIXPASA-N 466.545 5.105 0 40 JKAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(Cc4ccccc4-c4ccccc4F)C[C@H]23)cc1 257340405 ZFXSDXVBTCKCMY-LSMIHOHGSA-N 458.577 5.338 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1 408563352 LUFPFYUIFKDUDX-UHFFFAOYSA-N 451.544 5.343 0 40 JKAB COc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCc1ccc(Cl)cc1 408614096 YHDXRAXRCRFNCT-UHFFFAOYSA-N 476.754 6.000 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)CCc3ccccc3)ccc2C)cc1C 408619203 NBHXCFJHHLZSDW-NRFANRHFSA-N 450.604 5.164 0 40 JKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 408623623 SFMCEXLNIOKXTG-UHFFFAOYSA-N 486.637 6.208 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)c(Cl)c2)cc1 408636087 LCAGCAMXXIMVPG-UHFFFAOYSA-N 495.384 5.129 0 40 JKAB CC(C)(C)c1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccc(F)cc4)CC3=O)cc2)cc1 408637157 GERPNEUJMLVEGH-HXUWFJFHSA-N 489.543 5.695 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408639050 DZHZTJZJPSVTQV-OAHLLOKOSA-N 469.310 5.372 0 40 JKAB Cc1cccc(C)c1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2Cl)cc1 408648092 XPDOHCQXRGMKHQ-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccccc5C)cc4)cc3)C(=O)[C@@H]2C1 408675209 APCLOZZZBDUCKL-JWQCQUIFSA-N 466.537 5.885 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(C)c(Cl)c3)nn2-c2cccc(Cl)c2C)cc1 408699029 QYUWFGCVCFADIL-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 408859659 ORKMZFHHYCNCGQ-UHFFFAOYSA-N 468.428 5.241 0 40 JKAB O=C(Nc1ccc2nccnc2c1)c1ccc(OC(=S)N2CC[C@@H](c3ccccc3)C2)cc1 408973810 BVXDNWXYMBHTBH-HXUWFJFHSA-N 454.555 5.035 0 40 JKAB O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C(=O)N1Cc1c(F)cccc1Cl 409063350 AESNTSUTTDIPBC-MTJSOVHGSA-N 490.408 7.520 0 40 JKAB CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O 409073262 LQOVOHHPTHHJGZ-CAOOACKPSA-N 487.202 6.391 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc(Br)cc2)C(=O)N1c1cccc(Cl)c1 409100092 USHKLTLJECYBTM-UDWIEESQSA-N 483.749 5.779 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 409102330 RYMVOERSONMQOA-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB C[C@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1C 409152095 DJAGMSZMAOEVAP-HNNXBMFYSA-N 452.967 5.493 0 40 JKAB O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)N(C1CCCCC1)C1CCCCC1 409160503 QNRMDOQCUFHWOE-UHFFFAOYSA-N 483.678 6.157 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)c1cc(-c2ccc(C3CCCCC3)cc2)nc2ccccc12 409183068 PMPTWQXZKAHAQN-UHFFFAOYSA-N 497.638 8.896 0 40 JKAB O=C(O)c1cccc(Cn2cc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)c3ccccc32)c1 409216815 OPPVERRCASCRPX-FSJBWODESA-N 488.952 6.282 0 40 JKAB O=C1N/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C(=O)N1Cc1ccccc1 409230188 CGSSBCQPIUUJEY-FYJGNVAPSA-N 481.321 5.260 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)C2=O)c1 409247066 GCJJHKSIPDMVMG-NDENLUEZSA-N 451.320 5.419 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O)Nc1cccc2ccccc12 409357941 KYKNRYYNLUBHRT-KOEQRZSOSA-N 480.545 6.307 0 40 JKAB Cc1ccc(OCc2nc(-c3ccc(Cl)cc3OCc3ccccc3)ccc2C(=O)O)cc1 585264897 BATLWXXQIJGVLH-UHFFFAOYSA-N 459.929 6.567 0 40 JKAB CCn1c(S/C(=C/c2cc(C(C)C)c(OC)cc2C)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 1526039809 REBFWTIUGUZXPB-YDZHTSKRSA-N 497.617 5.640 0 40 JKAB COc1ccc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@@H]3c3ccccc3)CC2)c(C)c1 2037978119 BTNTUOSWICHVAW-PMERELPUSA-N 483.656 5.715 0 40 JKAB COc1ccc(S(=O)(=O)N2CCS[C@@H]2c2cccc(OCc3ccccc3)c2)cc1C 629417 BTKQDNNPHZXBAF-XMMPIXPASA-N 455.601 5.019 0 40 JKAB O=C(NCc1ccc(Cl)cc1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 865675 LCNWJIDOXHGZSB-HOTGVXAUSA-N 469.294 5.780 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2Cc2ccccc2)cc1 876398 COTCENCZDZXRPH-UHFFFAOYSA-N 463.990 5.842 0 40 JKAB COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@@H](C)C(=O)NC2CCCCC2)cc1 885539 SWUKBFWEAXHDTI-FQEVSTJZSA-N 459.590 5.170 0 40 JKAB Cn1c(CSCc2ccccc2Cl)nnc1SCC(=O)c1ccc(Br)cc1 1077858 KIJILYNGRKEINV-UHFFFAOYSA-N 482.856 5.639 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1)c1ccc(-c2ccccc2)cc1 1366455 BFVVQTOBJAINJQ-UHFFFAOYSA-N 465.578 6.029 0 40 JKAB O=C(Sc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1)c1cccs1 1644228 NLZIXJGORZCLDB-UHFFFAOYSA-N 498.654 7.019 0 40 JKAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)c3ccc(Br)cc3)c2c1 2078587 KIURGRMCHFZQNK-UHFFFAOYSA-N 460.327 6.012 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4cccc5c(Br)cccc45)c3)nc2c1 2081628 RTAYGKPYEASJFQ-UHFFFAOYSA-N 471.354 7.280 0 40 JKAB Cc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccc(Cl)cc4)CC(=O)N32)c1 2111205 UEPGEBRGSUNAPJ-LSYYVWMOSA-N 483.999 5.057 0 40 JKAB biogenic CC(C)Cc1nc2sc3c(SCC(=O)Nc4ccc(Cl)cc4)ncnc3c2c2c1CCC2 2212175 ANGIOUZBAMXYIH-UHFFFAOYSA-N 483.062 6.311 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 2231505 RSLGSWNPBKNISJ-XMMPIXPASA-N 475.928 5.605 0 40 JKAB COc1ccccc1Cn1c(N)c(C(=O)Nc2ccc(C)c(C)c2)c2nc3ccccc3nc21 2260997 LKRRPAXPNKYDAI-UHFFFAOYSA-N 451.530 5.093 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1nnc(CCCOc2ccc(Cl)cc2Cl)s1 2304356 KONLGUUMNSEQRB-UHFFFAOYSA-N 457.770 6.154 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)c(OC)c1 2395359 OAHBZIVHPFEUIW-JWQCQUIFSA-N 490.922 5.301 0 40 JKAB CCCC(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2 2448963 ADKHVSJJYQLWTP-UHFFFAOYSA-N 485.842 8.354 0 40 JKAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c2C1 2637743 OSGHYFUPTAFNLY-LJQANCHMSA-N 496.611 5.638 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)c1C 2664935 IKSYUXXJYSGGQP-LJQANCHMSA-N 475.618 5.238 0 40 JKAB Cc1ccc2c(c1)Cc1c(nc(-c3ccc(F)cc3)nc1SCC(=O)Nc1ccccc1)O2 2691500 CVZHEAAQWFQIOP-UHFFFAOYSA-N 457.530 6.018 0 40 JKAB FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c(NCc4ccc5c(c4)OCO5)ncnc32)c1 2714872 NUINOXBZLVMIPZ-UHFFFAOYSA-N 488.469 6.447 0 40 JKAB O=C(CSc1nc2ccccc2s1)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1 3219739 KIRLZGTUCKCPOD-UHFFFAOYSA-N 473.648 6.745 0 40 JKAB Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)Nc3nc(-c4ccccc4)cs3)cc2)cc1 3293318 MZXTYTNPJZLXCK-UHFFFAOYSA-N 457.555 5.413 0 40 JKAB Cc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3cccc(C(F)(F)F)c3)cc(=O)oc2c1 3301344 UECDDGIXGGKRRA-UHFFFAOYSA-N 494.494 6.112 0 40 JKAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1OC 3322720 WXNDLJVLESWUSU-UHFFFAOYSA-N 496.585 5.111 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1Cl)OCC(=O)c1ccc(Br)s1 3342123 YQYWDPTXCAYZFN-UHFFFAOYSA-N 452.153 5.403 0 40 JKAB CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21 3938687 SALVHVNECODMJP-GNUCVDFRSA-N 462.590 6.926 0 40 JKAB investigational COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc(-c2ccccc2)c1C 4195849 PHETUCBYBNHEPW-UHFFFAOYSA-N 476.985 6.890 0 40 JKAB CC(C)(C)n1c(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs/c1=N\c1ccccc1 8440395 BDQKHDZAAGZJQY-LCUIJRPUSA-N 469.676 5.769 0 40 JKAB COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1CSc1ccccn1 8444149 WNLONAODMKLSHK-SANMLTNESA-N 453.567 6.154 0 40 JKAB aggregator CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C12CC3CC(CC(C3)C1)C2 8444569 LLGMEWIBAWJWEW-UHFFFAOYSA-N 488.447 6.509 0 40 JKAB CCCCN(CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2cc(Cl)ccc12 8648976 WCRCZPUUAULIDN-AREMUKBSSA-N 478.891 8.403 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 8750881 VVWLUGGORAPSFX-UHFFFAOYSA-N 486.874 5.575 0 40 JKAB O=[S@](Cc1ccc(Cl)cc1)c1nnc(COc2cccc(C(F)(F)F)c2)n1-c1ccccc1 8763247 LQIVRLNGPRHJPQ-XIFFEERXSA-N 491.922 5.826 0 40 JKAB CCc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)cc1 8768717 RFKKMLBDSZHRJJ-UHFFFAOYSA-N 492.004 5.687 0 40 JKAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810224 HDWFPLAALHXQCD-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(CC)ccc4o3)c(O)c2)cc1Cl 8833349 HNRRSNPDITWNID-UHFFFAOYSA-N 495.988 5.942 0 40 JKAB CCc1ccc(S(=O)(=O)/N=c2/scc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1 8835926 MVXBOHXREUGLQV-WJTDDFOZSA-N 499.455 5.820 0 40 JKAB Cc1ccc(O)c(-c2cc(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)n[nH]2)c1 8845603 NZQPRRQFWGESJY-UHFFFAOYSA-N 469.472 5.768 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)o1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 8861263 HPRLYHBPAURUDU-HXUWFJFHSA-N 478.961 5.377 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OC(=O)c5ccco5)cc34)oc12 8880022 CQSCWPXWBALWLF-UHFFFAOYSA-N 478.456 6.694 0 40 JKAB biogenic COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccc(Cl)cc2)c1C 8926561 FNHUDBFKSCPSIC-UHFFFAOYSA-N 497.787 6.308 0 40 JKAB O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1 8952518 WTYXCNCOYGIRPV-UHFFFAOYSA-N 478.571 5.917 0 40 JKAB biogenic C[C@H]1c2cc3c(cc2CCN1CC(=O)N1c2ccccc2Sc2ccccc21)OCCCO3 8995462 HCTXRUFPAOJTNA-SFHVURJKSA-N 458.583 5.597 0 40 JKAB COc1ccc(Br)c(C(=O)NC[C@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)c1 9119773 JZHVMJLVRFKGRX-JOCHJYFZSA-N 492.417 5.567 0 40 JKAB Cc1cc(O)c(-c2n[nH]c3c2[C@@H](c2cccc(Cl)c2)N(Cc2cccnc2)C3=O)cc1Cl 9123986 UQQNENLEEMNVAQ-HSZRJFAPSA-N 465.340 5.538 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)N(Cc3ccc(C(C)C)cc3)[C@H]3CCS(=O)(=O)C3)sc2c1 9191520 HIWNYCORFADAKL-IBGZPJMESA-N 476.063 5.816 0 40 JKAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N12 9209970 GPTGDOKEXAVNIW-UUROJUAVSA-N 480.539 5.086 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccccc3C(=O)NC3CC3)[C@H]2c2cccs2)cc1 9253626 RIBQWVDUCACOCP-BWKNWUBXSA-N 473.598 5.072 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2cccc(C)c2)CC1=O 9282467 RSHROVYSQGRTTB-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB CCn1cc(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(OC)cc2)c2ccccc21 9391783 BVSVZLBUKQVGSQ-MHZLTWQESA-N 499.636 6.148 0 40 JKAB O=C(NCCn1cc(SCc2ccccc2Cl)c2ccccc21)c1ccc(Cl)cc1 9391882 KJUPIMGIBZNABR-UHFFFAOYSA-N 455.410 6.670 0 40 JKAB COc1cccc(NCc2nnc(SCc3nc(-c4ccc(F)cc4)no3)n2C2CCCCC2)c1 9469429 ABVJKYBHSVSFGY-UHFFFAOYSA-N 494.596 5.885 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1cccnc1Cl 9632930 DSSSCUPOLALHGM-UHFFFAOYSA-N 456.358 5.367 0 40 JKAB Cc1cc2nc(-c3cccc(NC(=O)c4ccc(I)cc4)c3)oc2cc1C 9704321 WWQYWSGCZHUZNR-UHFFFAOYSA-N 468.294 5.969 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1cc(C(F)(F)F)ccc1Cl 9707858 LCOCWUUNUVHJNG-UHFFFAOYSA-N 467.860 5.054 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(Cl)c(Cl)c3)OC2=O)ccc1OCc1ccc(C)cc1 9805530 HXYCEENFNHNYBZ-SRZZPIQSSA-N 468.336 6.234 0 40 JKAB COc1cc(OC)cc(-c2nnc(SCC(=O)c3cc(C)n(CCc4cccs4)c3C)o2)c1 9870944 OQRMMFCCWWAEPH-UHFFFAOYSA-N 483.615 5.451 0 40 JKAB Cc1cc(C)cc(NC(=O)CNc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)c1 9908069 XPMKWHNOYBIJHK-UHFFFAOYSA-N 475.503 5.304 0 40 JKAB Cc1ccc(C(C)C)c(OCCOc2ccc(Br)cc2/C=C2\SC(=N)NC2=O)c1 9957656 SLQGEPFBLYLOEV-NDENLUEZSA-N 475.408 5.477 0 40 JKAB Cc1cc(C(=O)CSc2nc(-c3cccs3)nc3ccccc23)c(C)n1[C@@H]1CCS(=O)(=O)C1 9960285 SCUWDHUBKYFRQJ-QGZVFWFLSA-N 497.667 5.111 0 40 JKAB COc1ccc(C2=NN(c3ccccc3)[C@@H](c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)cc1 10013374 HHSKNVXGQCBUKS-SSEXGKCCSA-N 488.566 7.043 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Br)c(Cl)c3)cc2C)cc1 10314938 JTKAFSZCEABTOW-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB Cc1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1Cl 10331329 KVFOFGLGMUKFFB-UHFFFAOYSA-N 497.831 6.174 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1NC(=O)c1nn(-c2ccc(F)cc2)ccc1=O 11914123 OMWUSUJONDPCDM-UHFFFAOYSA-N 487.874 5.255 0 40 JKAB Cc1ccc(CNC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccc(C)cc2)cc1 12415345 CXSKWZVWKNHQDR-UHFFFAOYSA-N 490.650 5.787 0 40 JKAB Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1 12442340 ZGEHZPOONRJVHB-UHFFFAOYSA-N 472.448 5.304 0 40 JKAB CC[C@@H](C)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 12477148 CTXKGIAQTJJZLE-PIKZIKFNSA-N 489.685 6.423 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)nc3ccccc32)cc1 12659768 WGRMGXJCOHBKLO-QGZVFWFLSA-N 486.622 6.277 0 40 JKAB CCCn1c(SCC(=O)N[C@H](c2ccccc2)c2cccs2)nnc1-c1cccc(C)c1 12760408 CKDJUGRYPJMEHT-HSZRJFAPSA-N 462.644 5.723 0 40 JKAB Cc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2Cl)cc1 12834119 GIESFPBVNOIVJB-UHFFFAOYSA-N 459.977 6.058 0 40 JKAB CN(Cc1nc2ccccc2c(=O)[nH]1)c1nc(-c2ccccn2)nc2sc(-c3ccccc3)cc12 12924162 QXJRSCZEEKLVQO-UHFFFAOYSA-N 476.565 5.293 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](Cc3ccccc3)N1C(SCc1ccc(C)cc1)=N2 12954788 FQYXLUWFEAKGRY-JOCHJYFZSA-N 471.582 5.147 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)Nc1cccc(Cl)c1 13130104 OCIMQZYVCUMSPR-UHFFFAOYSA-N 457.338 6.066 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 13500202 HJYHFZXACLNYIU-QHCPKHFHSA-N 492.624 5.035 0 40 JKAB COc1cc(C(=O)N(Cc2cc3ccccc3[nH]c2=O)c2cccc(C)c2C)cc(OC)c1OC 13584270 UHCALZXTUHHFPR-UHFFFAOYSA-N 472.541 5.018 0 40 JKAB O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NC(=S)Nc2cccc(Cl)c2)cc1 13936078 MEJFLTCFETXNEN-UHFFFAOYSA-N 452.388 5.603 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)Cc2ccccc2)cc1 13940529 ZWEQQECDTVUUAH-UHFFFAOYSA-N 496.938 5.497 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1cc2ccccc2o1 13955781 PROIZEGAELPUCX-UHFFFAOYSA-N 475.343 5.344 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nc(COc3ccccc3C)n[nH]2)c2ccccc2)c1 14115649 GNIOUSTYCLWHOJ-DEOSSOPVSA-N 458.587 5.781 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2Cl)CC1 14279249 JUSIOFLDRLSEJO-UHFFFAOYSA-N 477.992 5.230 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cc(Br)c(O)c(OC)c2)N3)C1 15945777 IDERGCFJXDRJSF-HXPMCKFVSA-N 479.440 6.195 0 40 JKAB COc1cccc(Nc2ccc3c(-c4ccccc4)c4c(C)nn(-c5ccccc5)c4nc3c2)c1 16266097 RMBDMMHZWMHBFV-UHFFFAOYSA-N 456.549 7.301 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccc3)N[C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 16292216 YCPLRWIUWVTTQW-WKNISULPSA-N 463.624 8.131 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 16399393 OBVZMSJENJWOME-UHFFFAOYSA-N 453.247 6.517 0 40 JKAB CCC(=O)N1N=C(c2ccc(OC)c(OC)c2)Sc2c1nc(-c1ccc(C)cc1)n2C(=O)CC 16777638 ACFIMUGXKHJOAE-UHFFFAOYSA-N 478.574 5.136 0 40 JKAB Cc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3ccccc3Cl)c3ccccc23)cc1 17041750 WIHYWNVIQYIMJB-UHFFFAOYSA-N 452.963 5.216 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccccc1OCc1ccc(C)cc1 17086302 JUTMBOYVUUPESM-SANMLTNESA-N 481.556 5.102 0 40 JKAB Fc1ccc(N2CCN(c3nc(Nc4cccc(Cl)c4)c4cnn(-c5ccccc5)c4n3)CC2)cc1 17200396 HVYMZOQVNFUNBC-UHFFFAOYSA-N 499.981 5.678 0 40 JKAB Cc1ccc(C(=O)N[C@@H](N(Cc2ccccc2)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 19203574 XPSHPMUMUDLNTA-QHCPKHFHSA-N 461.820 6.124 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)c1 20110287 GIEQMPNNRBMEMJ-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB COc1cc(NC(=O)c2ccc(Cl)cc2Cl)c(-c2nc(-c3ccccc3)no2)cc1OC 20745259 KFRWUKLBZFEGSO-UHFFFAOYSA-N 470.312 5.980 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=O)/C=C/c3ccc(-c4cccc(Cl)c4Cl)o3)nn12 21595964 UOGJPUXJTRAIHJ-ZRDIBKRKSA-N 496.379 6.380 0 40 JKAB N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 22008460 SRVJQTROLWUZRB-QAXCHELISA-N 464.653 5.621 0 40 JKAB Cn1nnnc1SCCCNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12 22109196 YOMZISRORKNQHJ-UHFFFAOYSA-N 488.444 5.521 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2cc(Cl)ccc2C)cc1 22277608 RKPCPMLAYWLMGL-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1 22535878 YTIIEJPKIVLMFV-UHFFFAOYSA-N 453.976 5.752 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N[C@H](C)c4cc(C)c(C)cc4C)cc3C[C@@H]2C)cc1 22606142 HCVZGCZQKARIQY-FCHUYYIVSA-N 476.642 5.551 0 40 JKAB Cc1cccc(Cn2nc(-c3ccc(Br)cc3)c(C)c2-c2ccc(Br)cc2)c1 22755830 YTABTNFMONJDJM-UHFFFAOYSA-N 496.246 7.407 0 40 JKAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2csc(-c3ccco3)n2)CC1 22930852 LAULHEBESPYFPJ-HNNXBMFYSA-N 489.523 5.351 0 40 JKAB CN1CCc2c(sc(NC(=O)c3ccc4ncsc4c3)c2-c2nc3ccccc3s2)C1 23153903 IXCHCIJINNTKTQ-UHFFFAOYSA-N 462.625 5.875 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)OC(=O)c3sc4nc(C5CC5)nc(C)c4c3C)o2)cc1 25054348 YVXVOWDYUBHWHG-CYBMUJFWSA-N 450.520 5.162 0 40 JKAB O=C1N[C@H](c2ccc(-c3cc(Cl)ccc3Cl)o2)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 27025734 YNUDWGNMYMRHDI-OPYAIIAOSA-N 499.272 5.357 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 30851178 CRERXUBKNJLUIH-JOCHJYFZSA-N 456.539 5.039 0 40 JKAB CC(C)Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCC(C)CC3)cnc3ccc(Cl)cc23)cc1 32926494 XFPFODJWCCHYMC-UHFFFAOYSA-N 485.049 5.792 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccccc4)cc3s2)c1 33019128 RZGWDGWQLYIOST-UHFFFAOYSA-N 462.600 6.288 0 40 JKAB CCCCOc1ccc(Br)cc1/C=C1/C(=O)N(c2cc(Cl)ccc2C)C(=O)N=C1O 33626104 OCLHVFSMULOXMN-GZTJUZNOSA-N 491.769 6.097 0 40 JKAB CCCOc1c(I)cc(C(=O)NCc2cccc3ccccc23)cc1OC 33658651 WBLVQAKTEQGBSS-UHFFFAOYSA-N 475.326 5.172 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3ccc4oc(-c5ccc(Cl)c(Cl)c5)nc4c3)o2)cc1C 33774721 NDRMEQNMDJFXGN-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB O=C(Nc1ccc(Cl)cc1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 33939028 BHXNYXMSKAALSY-FGODQDRRSA-N 477.942 7.447 0 40 JKAB COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)ccc1OCc1ccccc1 35170204 MMBLNPXVDWCJTL-XHPQRKPJSA-N 460.533 6.109 0 40 JKAB Cc1cccc(OCC(=O)Nc2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)c1C 35671754 JTALWAQEJPELHY-UHFFFAOYSA-N 457.555 5.697 0 40 JKAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 38772501 VDCNNZDSQFEGBU-HSZRJFAPSA-N 452.576 5.209 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](O)C[C@H]1C(=O)O 38843575 QGMNTKNSMLYTKS-MZFHTQBRSA-N 470.694 6.269 0 40 JKAB biogenic,in-vitro CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(OCc3ccc(C)cc3)c2)n2ncnc2N1 40916317 ZPSBWAKPIQOIJH-RUZDIDTESA-N 451.530 5.093 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1cnc(C)n1-c1nc(-c2ccc(Cl)cc2)cs1 41124370 LRSPSLSFCFXRGP-UHFFFAOYSA-N 475.961 5.569 0 40 JKAB O=c1c2sc3ncccc3c2nc(SCc2cccc(Br)c2)n1Cc1ccccc1 45923558 CSQGMMCXNZBSSI-UHFFFAOYSA-N 494.439 6.109 0 40 JKAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C=C12 63896873 VLZRPLWEPPNQPC-LVTKTANJSA-N 462.556 5.142 0 40 JKAB Cc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)[C@@H](c4ccccc4C)C3)c(=O)[nH]c3ccccc23)cc1 72314729 BUGWAQMZAYMXFD-RUZDIDTESA-N 493.563 5.354 0 40 JKAB C[C@@H]1CCC[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)[C@@H]1C 78757446 KFQMHCGSFGHVOD-STXHMFSFSA-N 485.968 5.258 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4cccc(Cl)c4)=NN3C(=O)c3ccco3)c(Cl)nc2c1 89467145 AEXVAXDMPYNUIH-NRFANRHFSA-N 466.324 6.135 0 40 JKAB CC1=Nc2c(c(O)nn2[C@@H]2CCOC(C)(C)C2)[C@H](c2ccccc2OCc2cccc(F)c2)S1 95478070 FGZUJVZLUORXEK-XXBNENTESA-N 481.593 6.323 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N[C@H](C)c4ccccc4)c(Cl)c3N2)cc1 101192861 YCBPAYVZVHKZLK-OLMNPRSZSA-N 462.903 5.996 0 40 JKAB CC1(C)[C@H](CC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C[C@@H]1C(=O)N[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 101462846 JXULHEGZLRKCOQ-MAARHPBTSA-N 456.715 5.701 0 40 JKAB Cc1c(Cl)cnc(NC(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1Cl 102265318 UAVKMOJJBOHKNR-CJKMCJCZSA-N 490.225 5.303 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4onc(C)c4[C@@H](c4cc(OC)c(O)c(OC)c4)C3=C(O)C2)cc1OC 102722974 FELPLUMYEIIRGB-OYLFLEFRSA-N 492.528 5.331 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Br)c(OC(C)C)c(OC)c3)N21 222658528 ASPSPHQOTUUQLD-UIAACRFSSA-N 476.440 5.619 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 222711871 VPKMCOHWYGUODJ-MHZLTWQESA-N 477.048 5.603 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222715915 RWEQSIGQAUGNEC-SFHVURJKSA-N 491.495 5.323 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222727218 BTBGZSVNZJBALY-LBPRGKRZSA-N 494.271 5.697 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4sncc4c3)c(C)c2)cc1C 222810532 LWXZFVYADNAOFT-UHFFFAOYSA-N 481.599 5.040 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1 222822929 HAESWFJXUPRICV-RUZDIDTESA-N 483.439 5.539 0 40 JKAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 222931820 XLJPQPHHHMAWNV-NHCUHLMSSA-N 455.425 5.263 0 40 JKAB CC[C@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223074832 VPDSYVWUFLNVAI-QFIPXVFZSA-N 497.488 5.686 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223310759 UVDVXYYLEHNAKP-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1C 223367670 WUPBXLJONFTLPA-LBNVMWSVSA-N 486.656 5.545 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 223401348 UXWFMQCYKYMEAW-QFIPXVFZSA-N 461.071 5.604 0 40 JKAB O=C(NCCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223422408 JKPYDFPUWVDMTK-PMERELPUSA-N 497.038 6.012 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)ccc1C 223467216 VMNYOROSQSWECR-LEAFIULHSA-N 486.656 5.545 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1F 223479285 YYJZYIYQKHQFAJ-ATIYNZHBSA-N 476.592 5.068 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(C(C)(C)C)cc1)[C@H](C)C(=O)NC1CCCC1 223781736 ALCFSUJTBJCTDK-OAQYLSRUSA-N 450.623 5.147 0 40 JKAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2cccc3cccc1c23)[C@@H](C)C(=O)NC1CCCC1 223785065 GWRBKISPYLZMNA-QFIPXVFZSA-N 497.639 5.365 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 223943943 IVUBRCCXVXALGT-NRFANRHFSA-N 469.840 5.913 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ncc(Br)cc3Br)CCCC2)cc1 223980516 SFOPVRCKTBYBIJ-UHFFFAOYSA-N 487.236 5.544 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1c1ccccc1 224182332 QKWKIMXXWIDWKT-DHIUTWEWSA-N 466.393 6.826 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224219057 HSCLQCNSGVWZPY-NDEPHWFRSA-N 470.657 5.709 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 224318859 AEAASAZEEQXXEW-IZZNHLLZSA-N 474.029 7.097 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 224329257 KATBKYQZIAHKEH-DQEYMECFSA-N 459.018 6.265 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 224706067 GUTWISQDXGDTQW-UHFFFAOYSA-N 460.640 5.356 0 40 JKAB Cc1cccc(CN(C(=O)CCc2cccc3ccccc23)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224817793 MKDUSORPAUOTKO-HKBQPEDESA-N 492.663 6.246 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1cccc2ccccc12 224954970 PPWGDYMLRAEJNJ-PMERELPUSA-N 496.626 6.076 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 225097718 VQALRRODFXWXST-ROUUACIJSA-N 465.034 5.353 0 40 JKAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)COc3ccc(Cl)cc3)cs2)cc1 225251191 NBCKHSXVNIKZPC-CIAFOILYSA-N 474.007 5.502 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225485012 FWKHPRRHJFVFFN-SQJMNOBHSA-N 485.628 5.302 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1Cc1ccccc1 225503087 QALGVBIMIBAPKT-VSGBNLITSA-N 495.652 5.159 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 225630761 RREJWXMSHWNHPD-QGZVFWFLSA-N 465.421 5.438 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 225649892 INURAHWPBQSJJH-KRWDZBQOSA-N 465.421 5.438 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225676222 BQAWVAMUGFOAQM-OAHLLOKOSA-N 455.813 5.379 0 40 JKAB COc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCC(C)CC3)n2)cc1 225931229 JUKYDPNKDXQBSQ-UHFFFAOYSA-N 463.607 5.000 0 40 JKAB Fc1ccc(CCCNC(=S)Nc2nc(N3CCc4ccccc4C3)cc(C(F)(F)F)n2)cc1 225969688 IIKKUXVZLICAQH-UHFFFAOYSA-N 489.542 5.116 0 40 JKAB CC1CCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)n2)CC1 225997004 FEBXMHZIOHJVMC-UHFFFAOYSA-N 494.492 5.055 0 40 JKAB Cc1ccc(CN(CC(=O)N(C)c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226018110 WXQCOSKXDAQJCN-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB CCOC(=O)/C=C/c1ccc(OCc2ccc(F)cc2Cl)c(I)c1 226334300 WKQUSFVNYMPRTO-XBXARRHUSA-N 460.670 5.239 0 40 JKAB Cc1cc(N)cc(Br)c1NC(=O)c1ccc(-c2ccc(F)cc2Br)o1 226756388 NJPRGMOZAGDVMO-UHFFFAOYSA-N 468.120 5.754 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 252394476 NSSLGIILDWAHKW-OIOCTNRISA-N 475.588 6.101 0 40 JKAB CN1CCC(Cc2ccccc2)(C(=O)N2CCC[C@@H]2c2cccc(Cc3ccccc3F)n2)CC1 257241488 HYFBBQFQEXRISX-MUUNZHRXSA-N 471.620 5.430 0 40 JKAB O=C(O)c1cc(Cl)ccc1OCC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1Cl 257261359 LGZXZWHWDUEVDX-UHFFFAOYSA-N 497.378 5.823 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCCn3cccn3)cc2)CC1 257323539 WKSZGWNDAITWRW-UHFFFAOYSA-N 463.622 5.029 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccco3)ccc2Cl)c(C)c1 408542837 AWQXAFUHWYUQSN-UHFFFAOYSA-N 479.023 5.014 0 40 JKAB CCc1ccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 408546138 QYMPPXGFUVFVEG-UHFFFAOYSA-N 490.669 5.234 0 40 JKAB COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1Cl 408555645 GTEJZKSIXXKMKH-HSZRJFAPSA-N 494.827 7.013 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1ccc(OC)cc1 408557626 PSVCAHWHYUGJEJ-UHFFFAOYSA-N 454.954 5.685 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1SC 408594583 IQSGVPWEVJEHNI-UHFFFAOYSA-N 464.616 5.483 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(F)cc4F)o3)C2=O)cc1 408601240 JGHLVYNMOGCUFP-CIAFOILYSA-N 468.481 5.462 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)o1 408637146 FXOGXNIZYLYMBX-UHFFFAOYSA-N 478.279 5.802 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)CC2=O)cc1Cl 408650209 ZWQONNYHBPYOTE-OAQYLSRUSA-N 470.956 6.586 0 40 JKAB CCc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1 408663732 BJKYTTPTSCICIU-UHFFFAOYSA-N 454.320 5.599 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccccc3C)n2)cc1 408696478 AEHRFQGUERMTSU-UHFFFAOYSA-N 461.363 5.820 0 40 JKAB O=C(Nc1cccc(Br)c1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 408697369 GTFCIFMUFYPXNN-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1 408702216 LQYVNSMIDZLDMS-UHFFFAOYSA-N 480.586 5.305 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2s1 408750895 TUWOAHSWSRERFW-ROUUACIJSA-N 497.642 5.473 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)O)cc2)C1=O 408803096 LEUFGAZJWQZXCU-SUQVUWTNSA-N 451.568 5.204 0 40 JKAB Cc1ccc(-c2sc(NC(=O)c3ccc(Br)cc3)nc2-c2ccccc2)cc1C 408832885 SBUSBQVEBKMUAD-UHFFFAOYSA-N 463.400 7.109 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl 408918057 FPFMBCGEQPWYNX-ZRDDSIGQSA-N 499.191 5.897 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@H](C)Oc3ccc(Cl)cc3Cl)o2)c1 409004362 ASZMQBXKHZGYIY-ZDUSSCGKSA-N 452.363 5.864 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409065816 UKZMOKYKKYDZBC-UHFFFAOYSA-N 486.921 6.517 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(C)cc1 409090221 LIAMLFNIULFCMS-UHFFFAOYSA-N 489.012 5.488 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1C 409093674 BOPQSJHTZWXVNG-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)c(C)c1 409099918 ROCZJZYBOBPYHE-UHFFFAOYSA-N 456.615 5.768 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 409129644 VJGFKCGRCWDUCW-UHFFFAOYSA-N 482.443 5.760 0 40 JKAB Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3cn(CCOc4ccccc4)c4ccccc34)C2=O)cc1 409129702 LUQNSMVUVYQNHP-PKAZHMFMSA-N 496.588 5.948 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc(OCC(N)=O)cc2)cc1 409172808 LOWMNBJUNXEAHS-GDLZYMKVSA-N 477.564 5.225 0 40 JKAB O=C(NCCSc1ccc(Cl)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409179889 PENZXXZHXACJLK-OTSSDEFXSA-N 489.084 7.159 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCc1cccc2ccccc12 409193228 FVSUZVWHCBTUDA-UHFFFAOYSA-N 472.799 8.000 0 40 JKAB Cc1ccc(NC(=O)COc2ccccc2/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1 409216228 IYAFDZUKKWGCHY-LPYMAVHISA-N 478.957 5.907 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O)c1ccc(Cl)cc1 409357886 KNNNTZYOJFMHTP-JAIQZWGSSA-N 467.886 5.217 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 409363455 WEIIBFRPQZAERK-JTQLQIEISA-N 490.243 6.212 0 40 JKAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(Cc1cccc(F)c1)CC2 643565014 QOIHPMHGNQNJQL-UHFFFAOYSA-N 452.614 5.452 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Br)cc2)s1)c1ccc(Br)cc1 625312 QPVPAUWAKLFAIC-UHFFFAOYSA-N 452.171 5.511 0 40 JKAB CCSc1nnc2c(n1)O[C@H](c1c(Cl)cccc1Cl)N(C(=O)CC)c1ccccc1-2 684639 DVTKRIZXWUNUQV-HXUWFJFHSA-N 461.374 5.792 0 40 JKAB Cc1ccccc1C(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1nc2ccccc2[nH]1 842131 QVLXDXQRNZGENX-JOCHJYFZSA-N 459.347 5.625 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)cc1Cl 881944 AIYXICAQWOJGMN-UHFFFAOYSA-N 467.934 5.298 0 40 JKAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N(Cc1ccco1)c1nc(-c2ccccc2)cs1 882166 MVWXPAHPGDRZJF-UHFFFAOYSA-N 474.973 6.398 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)n2Cc2ccco2)cc1 923589 NNCZHEVXCNJAAR-UHFFFAOYSA-N 489.601 5.082 0 40 JKAB CCCc1nc2ccc(NC(=O)c3ccc(OC)cc3)cc2c(=O)n1Cc1cccc(Cl)c1 930694 CRYAHRLCJWXZRL-UHFFFAOYSA-N 461.949 5.312 0 40 JKAB Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N[C@H](C)c3ccccc3)sc2c1 1059432 HVDCPSZTIDJXFL-QGZVFWFLSA-N 461.612 5.827 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccn1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 1341437 SIVLUPRNQWNJAQ-RUZDIDTESA-N 482.049 5.558 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1nc(-c2ccccc2)cs1 1346700 QLCCJHYMZQGHFD-UHFFFAOYSA-N 478.990 5.323 0 40 JKAB COc1ccc(CCN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=O)NCc2ccccc2)cc1OC 1371217 YDDNHFBKHQKXQK-UHFFFAOYSA-N 499.611 5.117 0 40 JKAB CCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@](C)(CC)OC3 1824405 HEOQBZJVTHCFAH-DEOSSOPVSA-N 458.649 5.980 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 1954107 KQUMUJJZRHFKPG-UHFFFAOYSA-N 458.345 5.156 0 40 JKAB CC(C)(C)[C@H](/C=C/c1ccc(Cl)cc1Cl)NC1=NC(=S)N(c2ccc(Cl)cc2)C1(C)C 2072480 KMPCGCXNZREBEZ-LOULHMMLSA-N 494.919 7.647 0 40 JKAB CC(C)(C)[C@@H](/C=C/c1ccc(Cl)cc1Cl)NC1=NC(=S)N(c2ccc(Cl)cc2)C1(C)C 2072482 KMPCGCXNZREBEZ-NBSXQYNISA-N 494.919 7.647 0 40 JKAB C[C@@]1(C(=O)Nc2nc(-c3cccc4ccccc34)cs2)CC1(Br)Br 2091493 GIGAAQXJNWKURN-KRWDZBQOSA-N 466.198 5.798 0 40 JKAB CCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CC[C@@H](C)C4)c3ccccc3n2)cc1 2108039 FDICVTRMNSBJFA-GOSISDBHSA-N 498.648 7.080 0 40 JKAB CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(C)cc3)sc2c1 2211745 UCVKBRKGZNSFPO-HSZRJFAPSA-N 496.544 5.638 0 40 JKAB Cc1cc(C)cc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccco2)c1 2240526 IGOIRGANTBMROJ-NDEPHWFRSA-N 498.590 7.186 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(Cl)cc1 2451171 YIUBQFBYPXXXPW-UHFFFAOYSA-N 479.005 5.890 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1 2652116 KZTZNLBYYGZKIW-FQEVSTJZSA-N 487.644 6.988 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)cc1OC 2657957 OAZPBUVQYDJWCK-UHFFFAOYSA-N 463.534 5.125 0 40 JKAB COc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cc(Cl)ccc2O3)c1 2688018 FUMYUWKDUPXRBT-UHFFFAOYSA-N 489.984 6.233 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1F 2720923 YUUCCHQVWNQZTF-UHFFFAOYSA-N 496.926 5.529 0 40 JKAB O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(F)cc1)c1ccccc1 2721624 ZEOPCANNMGUWHM-UHFFFAOYSA-N 453.516 5.289 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1ccccc1OC)N(C(=O)Nc1cccc(Cl)c1)CC2 3005756 FNOSOBAWVVBPAQ-OAQYLSRUSA-N 482.964 5.576 0 40 JKAB CCCCCOc1ccc(NC(=O)CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)cc1 3146027 ZCRPBLACIRTUNM-UHFFFAOYSA-N 490.604 6.373 0 40 JKAB O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@@H]1Sc1ccc(F)cc1)c1ccc(Cl)cc1 3227059 QSJKIMHPSRHLHT-RPWUZVMVSA-N 469.990 6.499 0 40 JKAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(-c2ccccc2)nc2ccccc12 3265372 PEDRWLBDWQCXLU-UHFFFAOYSA-N 459.553 6.139 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3sc(-c4ccccc4)cc3c(=O)n2-c2ccccc2)c1 3267621 QHHGOELMDOCYNZ-UHFFFAOYSA-N 483.618 6.153 0 40 JKAB CC(C)(C)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C(F)(F)F)c1)CCCC3 3307530 IQYFKPCPWLECEQ-UHFFFAOYSA-N 495.592 5.352 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2c(C)c(C)cc(C)c2C)c1 3329802 MGGVIQKVWCGVES-UHFFFAOYSA-N 479.520 6.541 0 40 JKAB CC(C)c1ccc(-n2c(SCC(=O)Nc3c(Cl)cccc3Cl)nc3ccccc3c2=O)cc1 3347331 RBDJLDPFJOGAJG-UHFFFAOYSA-N 498.435 6.547 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(COc2ccc(Cl)cc2)cc1 3503621 QQWQALPYFVCGPF-UHFFFAOYSA-N 470.981 7.448 0 40 JKAB O=C(Nc1ccccc1Cl)C(=Cc1ccc(C(=O)O)cc1)C(=O)Nc1ccccc1Cl 3503830 OVBPIKLUWLDMNR-UHFFFAOYSA-N 455.297 5.352 0 40 JKAB CSc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)cc1 3770331 FCORIEPANHRESN-DBXPASCUSA-N 480.658 5.349 0 40 JKAB COc1cc2c(cc1OCc1ccccc1)[C@@H](/C=C/c1ccc(OCc3ccccc3)cc1)N(C)CC2 3847444 UIHCHIFWZUJPBJ-LILAQJHVSA-N 491.631 7.096 0 40 JKAB CC(=O)O[C@@H]([C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]32)CC1=O)C(F)(F)F 4804028 BCFJZDVCVPIQHL-FNQHACSRSA-N 472.544 5.250 0 40 JKAB COc1ccc(N[C@H]2Oc3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2C)OCO4)cc1 5741776 MQCLPRQZBLMVHK-YVAYWKMGSA-N 479.529 5.048 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(F)cc3)cs2)cc1OC 8687028 OGUYZLAMJLLZQK-HXUWFJFHSA-N 465.575 6.384 0 40 JKAB Cc1cc(C)cc(OCCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 8756076 CGGNBELVMAAEFJ-QFIPXVFZSA-N 471.576 6.172 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 8831861 MEZVCZFFPYBPTN-UHFFFAOYSA-N 462.336 7.357 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nnc(COc4ccccc4Cl)n3C3CC3)[nH]c(=O)c2c1C 8862262 KVLGJMGVDAJGCL-ZDUSSCGKSA-N 488.038 5.614 0 40 JKAB CN1CCN(c2ccc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)CC1 8898270 XHCSSTMBZXTJQL-UHFFFAOYSA-N 479.458 5.087 0 40 JKAB CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)cc1 8923667 GRFVFGFMPNYZLP-VWLOTQADSA-N 470.352 5.400 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 9085945 BTBQABFDMBTQOP-LADGPHEKSA-N 467.338 6.229 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)NC3CCCC3)n2-c2cccc(C(F)(F)F)c2)cc1 9128566 QXFPHZFBWBCZPT-HNNXBMFYSA-N 490.551 5.501 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccccc1Cl 9142405 CTGOIQJRZVZRHL-JXMROGBWSA-N 451.762 6.433 0 40 JKAB CC(=O)Nc1ccc(SCC(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)cc1 9214597 ROCXWGHZUNUYGM-RUZDIDTESA-N 467.518 5.227 0 40 JKAB CSc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9309591 LSKTXMXEBRWLGK-XZOQPEGZSA-N 459.962 5.261 0 40 JKAB CC[C@@]1(C)Cc2ccccc2-c2nc3nnc(SCC(=O)Nc4cc(Cl)ccc4C)n3c(O)c21 9350222 BKUGIYZSWNCZRG-VWLOTQADSA-N 494.020 5.413 0 40 JKAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)Nc1ccc(Cl)cc1C(F)(F)F 9376185 QVXRJIPLGWVICF-UHFFFAOYSA-N 452.889 5.548 0 40 JKAB CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc3ccccc3oc2=O)cc1 9414102 AXKIFOSBHGWUST-UHFFFAOYSA-N 468.465 5.443 0 40 JKAB Cc1oc2cc(OCC(=O)Nc3ccccc3N3CCCC3)ccc2c(=O)c1Oc1ccccc1 9422524 UANLPILAWOJNBG-UHFFFAOYSA-N 470.525 5.511 0 40 JKAB Nc1c(C(=O)Nc2ccccc2F)sc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c12 9461416 BABQFJAFFQOTJG-UHFFFAOYSA-N 463.534 6.805 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)c(C)n1C1CC1 9465175 LJMJAXFRFXNVDF-FQEVSTJZSA-N 471.026 5.506 0 40 JKAB COc1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C[C@@H]2CCCO2)cc1 9501506 GKZSKXGXAYRKDW-KRWDZBQOSA-N 450.391 5.732 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2)n1-c1ccccc1 9526153 SMCRMVGFJQIXOR-QGZVFWFLSA-N 495.004 5.800 0 40 JKAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCCc4c[nH]c5ccc(Cl)cc45)c(C)c32)c1C 9576890 MCQBLALCPCKBAN-UHFFFAOYSA-N 476.960 5.809 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2ccc(F)cc2)nn1 9578164 CPLNYJRKXPYYMP-UHFFFAOYSA-N 454.527 5.585 0 40 JKAB CCOC(=O)c1sc2ncnc(N[C@@H](CCSC)c3nc4ccccc4s3)c2c1C 9579044 BGWPXOIOOJSAGU-AWEZNQCLSA-N 458.634 5.692 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNC[C@H]1CCCO1 9601965 GIZJJZDVTCIDDL-CLJLJLNGSA-N 454.614 5.722 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@](O)(CC(=O)c2ccc3ccccc3c2)c2ccccc21 9614504 CDTLZKWYMQDPIY-HKBQPEDESA-N 463.577 6.279 0 40 JKAB C[C@@H](OC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9633415 RMGNGKURODEBFX-GFCCVEGCSA-N 480.826 5.388 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)NC1CCCCCC1 9671204 ZBWSCFZGRXTNOU-UHFFFAOYSA-N 476.433 5.567 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(CCc4cccs4)c3C)o2)c(OC)c1 9949068 OYDIZLMTBLLRLF-UHFFFAOYSA-N 483.615 5.451 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc2c(c1)OCO2 10040107 LNTBJLKJBOEVGF-UHFFFAOYSA-N 467.959 5.472 0 40 JKAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCc3sccc3[C@H]2c2cccs2)CC1 10109445 QSDONTQHOLJUIE-QFIPXVFZSA-N 451.617 5.228 0 40 JKAB Cc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 10111801 SCFFILFIDZPULL-NRFANRHFSA-N 464.631 5.365 0 40 JKAB C[C@H]1C[C@H](N(c2ccccc2)S(C)(=O)=O)c2ccccc2N1C(=O)c1ccc(Cl)cc1 10153315 CKYKYQSZDSIEFH-SBUREZEXSA-N 454.979 5.286 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2N1S(=O)(=O)c1ccccc1 10325501 NNUZSSISUOYQEB-AWEZNQCLSA-N 461.370 5.386 0 40 JKAB COc1ccc(CCN(C)C(=O)c2ccc(-c3nnc(-c4ccccc4C)o3)cc2)cc1OC 10369931 MCEDGQJNUKBOKQ-UHFFFAOYSA-N 457.530 5.044 0 40 JKAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 11012249 JTLZGWKPCNZJQW-IBGZPJMESA-N 487.581 5.303 0 40 JKAB CCCCCOc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C(C)C 11565919 GLKXAGQFOFDHIL-UHFFFAOYSA-N 458.668 5.507 0 40 JKAB CCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1OC 12192988 LLEDRKCZGGVLKU-IRPSRAIASA-N 472.585 6.515 0 40 JKAB Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)c4ccc(Br)cc4)sc3n2)cc1 12250050 UOYHHYXSOKQTKX-UHFFFAOYSA-N 489.394 7.107 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(NC(C)=O)cc2)cc1 12478561 XMOHDUWQUGRHEN-SANMLTNESA-N 489.572 5.084 0 40 JKAB O=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)Nc1ccccc1Cc1ccccc1 12546235 DFTQLFVPYUBWID-UHFFFAOYSA-N 481.983 6.498 0 40 JKAB O=P(NCc1ccccc1)(OC12CC3CC(CC(C3)C1)C2)OC12CC3CC(CC(C3)C1)C2 12555088 IFCHIHKHLCDVJQ-UHFFFAOYSA-N 455.579 6.855 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c1 12625148 BAXVATYGXCGTGR-UHFFFAOYSA-N 475.639 5.674 0 40 JKAB O=C(CSCc1cccc(Cl)c1)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 12634894 NHXHGGCTDLWURM-UHFFFAOYSA-N 458.042 6.710 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1ccco1 12660224 IBTWFPWBAGAKIM-YTCZVGIXSA-N 467.606 5.120 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)N[C@@H](c1ccccc1)c1cccs1 12750132 RONQJBWREGWUQT-DEOSSOPVSA-N 486.622 5.646 0 40 JKAB CS(=O)(=O)c1cc(C(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)ccc1Cl 12812542 LWUJJYWFZPSIGB-UHFFFAOYSA-N 465.905 5.188 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21 13095380 YRMIPJQYJLLCDG-UHFFFAOYSA-N 484.577 5.197 0 40 JKAB CCc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccc(C)cc2)C(=O)c2cnccn2)cc1 13496833 GHNJHECFDUKCKV-MHZLTWQESA-N 482.559 5.509 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 13499280 UEFLAQFOFPETLL-QHCPKHFHSA-N 462.598 5.105 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)nnc1-c1cccs1 13503274 BEOJQBSAOWDEQW-UHFFFAOYSA-N 469.617 5.071 0 40 JKAB O=c1cc(-c2ccccc2)c2ccc3c(c2o1)CN(C1CCN(Cc2ccccc2)CC1)CO3 13629825 VQNUXTZGOFKWBX-UHFFFAOYSA-N 452.554 5.277 0 40 JKAB biogenic Cc1nn2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)nnc2c1-c1cccc2ccccc12 13635693 MSIUYCDXBKEFMR-UHFFFAOYSA-N 461.447 5.832 0 40 JKAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 14273992 XOABJSXIINERRY-UHFFFAOYSA-N 473.627 5.058 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(OC)cc4)cc3)nc2c1 14275498 FWTVQIZKDGAUFN-ULUBDBHXSA-N 485.609 6.543 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1Cl 14278433 NQFBOGHARWYXKB-UHFFFAOYSA-N 477.735 5.650 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccccc2Cl)cc1 14413576 JVTGHZWFQQOPNN-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB Cc1oc(-c2ccccc2)nc1CC(=O)Nc1nc(-c2cc(C)n(C[C@@H]3CCCO3)c2C)cs1 14899949 DBACOQNUYUULJP-FQEVSTJZSA-N 476.602 5.552 0 40 JKAB COc1cccc(C(=O)c2oc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3c2C)c1 15729422 ASXZXQMOKSGOOR-UHFFFAOYSA-N 475.497 5.259 0 40 JKAB biogenic O=c1c2sccc2nc(SCc2nc(-c3ccccc3Cl)no2)n1Cc1ccccc1 16843230 YQLFTGUSJUILHW-UHFFFAOYSA-N 466.975 5.502 0 40 JKAB CCN(CC)C(=O)Cn1cc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc21 17287509 ZQVQJJOPRUIPBQ-UHFFFAOYSA-N 463.525 5.259 0 40 JKAB CCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)n2)cc1 17994692 VAYHMMPJJBMBLQ-HDICACEKSA-N 499.658 5.128 0 40 JKAB Cc1ccc(COc2ccccc2C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19842731 RFWUPZKORFUDBJ-UHFFFAOYSA-N 492.688 6.657 0 40 JKAB O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1 19898572 YFZJADOTJLIIFM-FQEVSTJZSA-N 498.764 5.099 0 40 JKAB CCN(c1ccc(OCC(=O)N[C@@H](C)c2ccc(SC)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 19938073 NYDOHQROMCEWMB-FQEVSTJZSA-N 498.670 5.188 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 20239795 ZPNNLCDICSZLLE-QHCPKHFHSA-N 490.934 6.385 0 40 JKAB COc1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(OC)c(C)c4)ccc3s2)cc1 20448036 RPUVQQABUZEKEA-UHFFFAOYSA-N 496.610 5.304 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20487386 DWQUFWBYFOBORA-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@@H]1CC(C)=C(C)C[C@@H]1C(=O)O 20569161 AZALBOXABMGNRY-UXHICEINSA-N 463.555 5.741 0 40 JKAB COc1ccc(CNCc2cc(Br)c(OCc3ccccc3F)c(OC)c2)cc1 22076769 VKFZEPKHPQKLIM-UHFFFAOYSA-N 460.343 5.474 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2cccc(Cl)c2)cc1 22275966 QXXVWXHSPKYDDO-UHFFFAOYSA-N 464.974 5.636 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC)cc1 22371968 XWFDKNFPKOTFJD-DEOSSOPVSA-N 487.021 5.120 0 40 JKAB O=C(CN1CCN(Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)CC1)Nc1ccccc1Cl 22515882 NFIKKNFIZTWPDJ-UHFFFAOYSA-N 494.970 5.239 0 40 JKAB Cc1ccc(NC(=O)c2ccsc2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 22659108 QUGFUHGSSJNCQJ-UHFFFAOYSA-N 454.545 5.424 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3C)o2)cc1Cl 22742591 ASQSBIYDPNPLJD-SDNWHVSQSA-N 485.008 8.145 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4c(C)cc(C)cc4Cl)cc3n2)cc1 22750176 RCVBDTBKEGLVEP-UHFFFAOYSA-N 492.023 5.863 0 40 JKAB COc1ccc(-n2c(SCc3c(C)noc3C)nnc2-c2cc(Cl)ccc2OC)cc1Cl 23470781 OCPIZXMABLFDGO-UHFFFAOYSA-N 491.400 6.155 0 40 JKAB Cc1c(C(=O)Nc2nc(-c3ccc(Br)s3)ns2)oc2cc(Br)ccc12 32593508 CXYZESUZAZKPGK-UHFFFAOYSA-N 499.209 6.099 0 40 JKAB CN1CC2=C(N=C3SC=C(c4ccccc4)N3[C@@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1 36007042 AYZKSPCVUKVWQK-COHPBREESA-N 483.587 6.706 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)nnc2c1-c1ccc(Cl)cc1 39963908 GNNQUONFNYIIQU-UHFFFAOYSA-N 475.858 5.171 0 40 JKAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccccc2-c2nc(-c3ccccc3)n[nH]2)c1 40152017 GMVGGRHDKZNQOC-UHFFFAOYSA-N 467.558 5.007 0 40 JKAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1ccc(Cl)cc1 57522942 XDSYIGNWNSXFBT-UHFFFAOYSA-N 450.951 5.111 0 40 JKAB Fc1ccc(C2=CCN([C@@H](c3ccc(Cl)cc3)c3nnnn3Cc3ccccc3)CC2)cc1 57613861 QCQGISQRRBMJJS-VWLOTQADSA-N 459.956 5.393 0 40 JKAB aggregator O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ncoc1-c1ccccc1F 57728879 JAVZZWQRIYSCJJ-UHFFFAOYSA-N 456.521 5.055 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2nc(-c3ccc([C@@H](C)NC(C)=O)cc3)cs2)cc1 59368018 JYRDJVRVAQUPDA-HUUCEWRRSA-N 455.605 5.135 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 67216468 WEEFJUVNUNZBLC-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nc3ccsc3c2=O)c(C)c1 67217346 CLDQRISEGHHTJP-IBGZPJMESA-N 477.655 5.294 0 40 JKAB Cc1ccc(C)c(OCCCCC(=O)N2CCCN(C(=O)Nc3ccc(Cl)cc3)CC2)c1 70004636 CXJJXTBRBSKNTP-UHFFFAOYSA-N 458.002 5.272 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)N[C@H](C)CCc2ccccc2)cc1 71328048 DAALWNBWWOSUKK-HXUWFJFHSA-N 465.663 5.674 0 40 JKAB CCOc1ccccc1[C@H]1CC(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)=NN1C(=O)CC 95946118 WHRONEQRWBXMDH-XMMPIXPASA-N 499.998 6.335 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(O)=C2[C@H]1c1ccc(OC)cc1 100426639 PJPUBOGORLQORH-ACSYHNTCSA-N 486.999 7.309 0 40 JKAB CN1[C@@H]2CC[C@@H]1CC(N(CCc1c[nH]c3ccccc13)C(=O)c1cc(Cl)cc(Cl)c1)C2 100742820 GFEFZOCTULCHSB-NHCUHLMSSA-N 456.417 5.785 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C(=O)N1Cc1ccccc1 101147931 AUSUEGIFSCMRMD-FDFHNCONSA-N 453.325 5.040 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1cc(-c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)nc2ccccc12 102091005 WPTLQGWVCZKLSV-FGZHOGPDSA-N 496.563 5.129 0 40 JKAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c1)C(=O)C2 102229653 GFKWRPZAZWYYBU-QMHKHESXSA-N 494.535 5.095 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)ccc1OCc1ccccc1 102641456 IDZDYPJPJKCTRE-NDEPHWFRSA-N 454.570 7.146 0 40 JKAB Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cc4ccccc4nc3Cl)[C@H]2C1=O 102727705 MCHXRCKPXYDWTL-WXFUMESZSA-N 469.928 5.248 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1cccc(OC)c1OC 102727842 BQSYCCXSWDJDHJ-HHHXNRCGSA-N 476.617 7.077 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2Cl)C(=O)N1c1ccc(Br)cc1 102732315 LODGTGWMDUNYSX-PCCBWWKXSA-N 483.749 5.154 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccc(Br)cc4[C@H]3C2)s1 102732668 KNAWDMGNKHWVTC-NQIIRXRSSA-N 494.241 7.368 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3cccc(C(F)(F)F)c3)[C@@H]2C(=O)N1c1ccccc1Cl 102763171 VMZODESNPGWALM-HBMCJLEFSA-N 472.850 5.410 0 40 JKAB Fc1ccccc1-c1cs/c(=N/c2ccccc2Cl)n1Cc1ccc(Cl)cc1Cl 102962681 AZEIXPMEHKPIEP-HPNDGRJYSA-N 463.792 7.597 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C\N[C@H](C)c3ccccc3C)c3ccccc3C2=O)cc1 103004272 UUNZMBSJONWMRF-DWGAWOTKSA-N 454.526 5.050 0 40 JKAB CCCCOc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)CC)[C@H](c4ccccc4)C3=C(O)C2)cc1 103137925 YWYQOCWZFKIAFN-GPNASLBKSA-N 494.635 7.826 0 40 JKAB O=C(NCCC[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1CNC(=O)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1 104150155 CMVWNFFODPRTLJ-DODAUVCRSA-N 489.447 6.379 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCc1ccc(C)cc1 106764219 WGFAZJVMFVJCKD-ITYLOYPMSA-N 489.593 6.088 0 40 JKAB Cc1c(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl 106893473 HDNHYECFMRXQDS-CFRMEGHHSA-N 490.415 6.075 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(NC(=O)c4ccccc4)c(C)c3)o2)cc1C 107695680 LOLGVHNZQRSRAW-UHFFFAOYSA-N 483.593 6.251 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2F)C1=O 214377106 CJJYGZNSXWKNIU-WOJGMQOQSA-N 450.329 5.614 0 40 JKAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(F)cc2Cl)C1=O 215126521 LSLSJHRHPZWHKT-GIJQJNRQSA-N 484.774 6.267 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 222671115 XMHLEJPJTMQHRR-SANMLTNESA-N 497.466 5.948 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 222696008 FDDKSSLOHSLWJQ-OAQYLSRUSA-N 495.447 5.275 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 223224505 LBKQVUNLQLCALW-FQEVSTJZSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)C 223254205 LGRSQJXVHNCKHB-RBUKOAKNSA-N 489.454 5.283 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1Cc1cccnc1 223470958 QPJPXOUMBNUTRI-GOTSBHOMSA-N 490.430 5.203 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1cccnc1 223474102 VFOKBPVKISXKMA-GOTSBHOMSA-N 479.030 6.047 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc2c3c(cccc13)CC2 223479921 KCWGKQXMDJPHPX-UHFFFAOYSA-N 476.985 5.426 0 40 JKAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)oc1ccccc12 223502801 JULAWYPRJQDZCL-UHFFFAOYSA-N 474.513 5.559 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 223536161 PDDFBYQGEDBQEB-NLFFAJNJSA-N 497.010 5.413 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 223676698 RDIYXGBWALZRDA-QFIPXVFZSA-N 461.071 5.338 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 223874052 YOHJMOMERWMWHS-QGZVFWFLSA-N 457.401 5.633 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223875101 KBCZVZPKKNQMEU-DNQXCXABSA-N 461.974 6.186 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C 223987023 OCECNZFIGDAUOE-DEOSSOPVSA-N 468.638 5.095 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)ccc1NC(=O)C(C)C 224083519 VRMVKLFSQCLFJF-IZZNHLLZSA-N 487.673 5.915 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 224195337 KYFFUXXNVVKWMC-RUZDIDTESA-N 452.664 5.403 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1cccc2ccccc12 224307320 NATNXGPWPLEZCE-UHFFFAOYSA-N 475.544 7.472 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224322956 FRWSKDOBPWYQMD-DEOSSOPVSA-N 485.068 5.883 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 224604723 ATYLKZTVLBIPSU-RUZDIDTESA-N 452.664 5.137 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 224674371 FFCHDWDUNKZHAS-QGZVFWFLSA-N 463.018 5.437 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1CSc1ccc(Cl)cc1 224677954 XOFOKOMARCGAHC-UHFFFAOYSA-N 485.024 6.133 0 40 JKAB CCc1cccc(C)c1N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)S(C)(=O)=O 224844310 BUYNUIKPEHSSPS-UHFFFAOYSA-N 485.049 5.150 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1C 224928630 IIBYSRMBZNNNNF-AREMUKBSSA-N 493.047 5.500 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 224937869 KHUZPAPZQSZMMJ-GOSISDBHSA-N 465.421 5.241 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 224937958 MVIJZTDNDYISSZ-OAQYLSRUSA-N 480.630 5.200 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1Cl 224948316 MXRZUDFMHWQLJP-ROUUACIJSA-N 480.840 5.745 0 40 JKAB CCn1c(=O)sc2cc(NC(=O)C3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21 225111031 LXJXXSAOXBAUEO-UHFFFAOYSA-N 464.418 5.240 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1Cl 225239244 XQGNBMQILSQFOF-GOTSBHOMSA-N 498.052 5.054 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 225280610 GZQIZJZODIIITN-AEFFLSMTSA-N 465.421 5.321 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225307989 CBLUKVUPSSFYPL-SSEXGKCCSA-N 498.667 5.771 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 225344429 GTDNJLORTMLDLI-AEFFLSMTSA-N 465.421 5.321 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 225511902 FKGHBTCFIGETOC-HHHXNRCGSA-N 495.038 5.968 0 40 JKAB COC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1Cl 225583409 CLCPZRWGPTXZPE-CQSZACIVSA-N 472.796 5.747 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225605519 KLBXHOQFAODSDB-DVECYGJZSA-N 467.009 5.594 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCC2)c1 225645341 REUGCMCWIHIIPQ-FTJBHMTQSA-N 473.646 5.308 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 225664642 HZICOETWHMXNAP-JPYJTQIMSA-N 479.061 6.074 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 225741266 CHJCHYVYNRLJPC-GDLZYMKVSA-N 494.635 5.631 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225760674 IGNDKODCQDLTMD-MHZLTWQESA-N 460.593 5.089 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1)S(C)(=O)=O 225841438 KSTPWXDZICEJSP-SANMLTNESA-N 478.658 5.787 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)c2)cs1 226062690 HBJYYIYKUZUHFD-UHFFFAOYSA-N 487.622 5.220 0 40 JKAB COC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(Br)c1 226341054 BDDSECJCAHMXQL-QPJJXVBHSA-N 460.549 5.630 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C 245190596 WCGUUGGRBIKTOS-JWGYZLEYSA-N 456.711 7.090 0 40 JKAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)C4(c5cccc(F)c5)CCOCC4)C3)n2)c1 257220668 DLQWKFOFXBAWSD-DEOSSOPVSA-N 472.604 5.574 0 40 JKAB O=C(c1ccc(Cc2ccccc2F)nc1)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257298043 RJWKGVSAISPOCP-VWLOTQADSA-N 459.496 5.507 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2cccc(Cl)c2C)cc1 260930955 LMGRYVRVEKPFQE-JOCHJYFZSA-N 499.076 5.955 0 40 JKAB CCOc1c(I)cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC 408556958 LEOWAVBGEBMADB-SFHVURJKSA-N 489.762 5.131 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)ccc1-c1cc2ccccc2oc1=O 408573182 MPIPGFMMAYRWEE-DTQAZKPQSA-N 463.489 6.381 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1c(Cl)cccc1Cl 408574627 CWDRRBSOIDLTEH-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)ccc21 408588081 BZQLQFKLJULXPR-UHFFFAOYSA-N 477.630 5.463 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2ccc(C)cc2)cc1 408604036 GWQGPDVICZLVSP-UHFFFAOYSA-N 460.665 5.141 0 40 JKAB COc1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)c(OC)cc1Cl 408615278 OIGZYZWYWDEHJK-UHFFFAOYSA-N 474.966 5.027 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)cc1Cl 408617858 DRCXPYCXBZRTCE-CYBMUJFWSA-N 491.824 5.085 0 40 JKAB CCOc1cc(C(=O)Nc2cc(F)ccc2C)cc(Br)c1OCc1ccccc1 408620976 NEUCBTYHGVVFPV-UHFFFAOYSA-N 458.327 6.127 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cc(F)ccc2C)cc1OCC 408622392 PYVRLSLJFZJIGQ-UHFFFAOYSA-N 457.283 5.179 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cc3c(ccc4ccccc43)o2)cc1 408626124 LZSJEVPBDZNFRS-UHFFFAOYSA-N 486.549 5.956 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3cccc(Cl)c3Cl)C(=O)O)o2)c1 408634287 TXNPDMZBQHJMEX-NVNXTCNLSA-N 453.303 5.278 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4Cl)C3)c2)c(C)c1 408639708 HCLUUZKGUVHAEG-LJQANCHMSA-N 461.949 5.201 0 40 JKAB Cc1c(Br)ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1C 408645865 LWCZPRVILOXHBX-UHFFFAOYSA-N 489.369 6.077 0 40 JKAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408695353 SEJGGKCRGYDWLC-RUZDIDTESA-N 460.555 5.437 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2ccc(Cl)cc2)c1 408696431 BIHYOCFFKZTSKO-UHFFFAOYSA-N 466.324 5.589 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(Cl)cc2)c(C)c1 408697156 FJDWLMXDRGNJQL-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCc1ccc(OCC(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c(Br)c1 408714505 SDTXWOBRUZATSB-UHFFFAOYSA-N 486.410 5.396 0 40 JKAB COc1ccc(-c2sc(NC(=O)c3ccc(Cl)cc3Cl)nc2-c2ccccc2)cc1 408821409 HAOLDMMFQOWKBP-UHFFFAOYSA-N 455.366 7.045 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccc(Cl)cc2)c1 408973830 VNUHJPOEXACABZ-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Br)cc3C)o2)cc1 409019928 YDHDZWPNECNHSL-UHFFFAOYSA-N 476.396 5.055 0 40 JKAB Cc1ccc(Cl)cc1NCc1cc(Br)cc(Br)c1OCc1ccccc1 409111408 CMJQXXKNNABKPH-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCOc1cc(CNc2ccccc2)cc(I)c1OCc1ccccc1F 409112038 BOLSVITXNAXUEV-UHFFFAOYSA-N 477.317 6.020 0 40 JKAB O=C(Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2)c1ccc2c(c1)OCO2 409120752 SYHVKUOTJOOCTJ-UHFFFAOYSA-N 454.935 5.514 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 409137758 YOJGYWWLVROHFU-UHFFFAOYSA-N 485.049 5.916 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409147581 MXMPLZQWVVVNOJ-HSZRJFAPSA-N 479.650 5.081 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OC 409150398 BQNCMLBVZDCVDB-MOSHPQCFSA-N 474.966 5.203 0 40 JKAB O=C1N/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1 409168720 RVTUMAYUYVFEEA-UDWIEESQSA-N 473.743 6.323 0 40 JKAB CCOc1cc(Br)c(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409198963 AQMACCCPBBQADA-GIJQJNRQSA-N 482.783 6.141 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1OCc1ccccc1F 409237763 LOJNOTLKRQOZHT-DEDYPNTBSA-N 479.957 5.530 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1 409336213 MIGJQGJWJNJLAT-SFHVURJKSA-N 483.790 5.151 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)c1 409349859 RNZFQBRIVTWFDJ-MOSHPQCFSA-N 464.568 5.723 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 409356852 GYYKRAJOQQXFLL-AWEZNQCLSA-N 492.432 5.135 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccc(C)cc1C 409412270 DFSHPVNCTGSASG-UHFFFAOYSA-N 474.586 5.386 0 40 JKAB COc1ccccc1CN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(Cl)c(F)c1)O2 585264668 SGXDDSMPEHJXOL-MHZLTWQESA-N 497.950 5.151 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCN3CCCCC3)ccc21 643573838 ZNZKWDPRVRUGBM-UHFFFAOYSA-N 484.729 5.067 0 40 JKAB CCN1CCCCCN(C(=O)Cc2ccc(OC)cc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582885 DVIYXVJFNJDTNU-DEOSSOPVSA-N 480.649 5.206 0 40 JKAB CC(=O)N1CCCCCCCN(Cc2ccccc2C)Cc2cc(Nc3ccccn3)ccc21 2037931586 UQAHDSGNQOIDBS-UHFFFAOYSA-N 456.634 6.453 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccncc2)cc1 664153 CZTUXGCZBJSTKY-UHFFFAOYSA-N 467.957 5.415 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)cc1 707583 ZRJAQHUAAMYNJO-UHFFFAOYSA-N 467.547 5.427 0 40 JKAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 889252 JWKITCPXNBBFCQ-DMTYEBIYSA-N 461.517 5.035 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 922068 GNZAISSQIMYFPT-MHZLTWQESA-N 492.616 5.856 0 40 JKAB Cc1oc2cc(OC(=O)[C@@H](C)NC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc(F)cc1 1050725 XWQVMEVIDIWDAX-MRXNPFEDSA-N 475.472 5.128 0 40 JKAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccc(Br)cc32)o1 1320458 IWTLDUBGBROITK-AREMUKBSSA-N 496.401 5.790 0 40 JKAB CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1cc(OCC)ccc1OCC 1353572 SGJOJOLDDZZYCA-UHFFFAOYSA-N 493.535 5.184 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1OC 1366397 JRXDTORHSQIGHK-UHFFFAOYSA-N 456.542 5.005 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(I)cc1C 1857916 QYVNNPZLJFNNEF-ZZXKWVIFSA-N 462.114 5.567 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)cc4C)cc3)nc2c1 1866326 DIVVFRASOQLEFJ-KRWDZBQOSA-N 457.599 6.752 0 40 JKAB C[C@H](C(=O)Nc1ccccc1)n1cnc2scc(-c3ccc(Br)cc3)c2c1=O 1980388 JKWUTWYHZHYMTN-CYBMUJFWSA-N 454.349 5.087 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1cccc(F)c1 2093608 WHDIYLNHICQWLM-UHFFFAOYSA-N 464.762 6.750 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](CCCC)NS(=O)(=O)c3ccc(C)cc3)ccc12 2094675 WQPXRAAYGJLHJP-QHCPKHFHSA-N 499.629 5.195 0 40 JKAB biogenic CC(C)(C)[C@H]1CCc2c(sc3nc(SCCc4ccccc4)n(Cc4ccccc4)c(=O)c23)C1 2183510 HREYEDVNHIBFFY-QFIPXVFZSA-N 488.722 6.992 0 40 JKAB Cc1cc(C)c2oc(C(=O)Nc3nnc(SCc4ccc(Cl)cc4)s3)cc(=O)c2c1 2208692 YJRXQSLYJOQRKX-UHFFFAOYSA-N 457.964 5.459 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 2245078 IZTZYBZRKBGMES-BJKOFHAPSA-N 489.000 5.844 0 40 JKAB CCn1c2ccccc2c2cc(-n3c(-c4ccc(C)cc4)nc4nc5ccccc5nc43)ccc21 2255478 WJMVULMYCRUCOR-UHFFFAOYSA-N 453.549 7.072 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1OC 2418993 UTFTWFJHOLDULU-FQEVSTJZSA-N 497.960 5.154 0 40 JKAB Cc1cccc(S(=O)(=O)c2c(N)n(Cc3ccccc3Cl)c3nc4ccccc4nc23)c1 2428815 FTPRYKCTLSXSBK-UHFFFAOYSA-N 462.962 5.010 0 40 JKAB O[C@@H](CNCCOc1ccccc1OCc1ccccc1)COc1cccc2[nH]c3ccccc3c12 2540744 BBRBNXRUKJWSHW-QHCPKHFHSA-N 482.580 5.308 0 40 JKAB in-vitro CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1 2637665 JRXLCJRRZATLRN-DEOSSOPVSA-N 497.016 5.428 0 40 JKAB CCc1ccc(C(=O)c2cnc3cc(OC)c(OC)cc3c2S(=O)(=O)c2ccc(C)cc2)cc1 2693149 DIKOMVIKDCPLBN-UHFFFAOYSA-N 475.566 5.187 0 40 JKAB Cc1nn(C(C)(C)C)c(OC(=O)c2ccccc2Br)c1Sc1ccc(Cl)cc1 2713924 GORBPYSQXSPLCQ-UHFFFAOYSA-N 479.827 6.733 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1Cl 2714899 MAHCRCVTHRAKSG-UHFFFAOYSA-N 480.015 6.376 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c([nH]c4ccccc43)c2=O)cc1 2720690 JMUBHCMBFQNEDR-UHFFFAOYSA-N 474.973 5.560 0 40 JKAB O=C(CSc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1)c1ccc(F)cc1 2974099 KOGBHMNFJHIZHV-UHFFFAOYSA-N 487.600 5.549 0 40 JKAB CCOc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc1 2974964 KEYIMPZWPABYOD-UHFFFAOYSA-N 454.961 7.192 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4sc5ccccc5c4s3)cc2)cc1 3237970 CHVDNEOBHGCTAA-UHFFFAOYSA-N 494.619 6.178 0 40 JKAB C[C@@H](OC(=O)COc1ccc(Nc2ccccc2)cc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3268361 SIEACPDMJSEXAE-CQSZACIVSA-N 493.774 6.340 0 40 JKAB COc1ccc(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 3281933 UNCRWQDMZCOKMP-UHFFFAOYSA-N 478.662 5.781 0 40 JKAB O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccc(OC(F)F)cc1 3284007 CICNWJIPYZFZNL-UHFFFAOYSA-N 477.916 6.029 0 40 JKAB COc1cccc(OC)c1OC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1 3328297 JQOFIHCTEKWBSM-UHFFFAOYSA-N 471.538 5.694 0 40 JKAB CC[C@@H](C)c1ccc(-n2c(SCC(=O)N3c4ccccc4C[C@H]3C)nc3ccccc3c2=O)cc1 3329741 AOYRYPNIZRIOPC-WOJBJXKFSA-N 483.637 5.969 0 40 JKAB O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1nn(-c2ccccc2)c(=O)c2ccccc12 3333563 GCWGZTMLJPMEGO-UHFFFAOYSA-N 487.600 5.037 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(SC(F)F)cc1 3346918 WBXBPESPHYPYDC-FQEVSTJZSA-N 460.933 6.155 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2)c1 6146676 PHJOSQSNTQYTFW-UHFFFAOYSA-N 463.584 5.480 0 40 JKAB O=C(CNc1cccc2ccccc12)Nc1ncc(Cc2cccc(Br)c2)s1 6161563 QOGKRXLAXSDEND-UHFFFAOYSA-N 452.377 5.700 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1 6245389 NGLQTTBHUZXQLB-UHFFFAOYSA-N 498.439 6.225 0 40 JKAB CC(C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(Cl)cc3)c(Cl)c1)C2=O 8722049 RHRAGZWNZBOIEQ-UHFFFAOYSA-N 470.308 6.152 0 40 JKAB O=C(C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)=NC1=O)Nc1ccccc1F 8745514 NKOJQIOKEDFSLU-FPOVZHCZSA-N 496.951 5.250 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3Cc3cc(C)ccc3C)CC2=O)c1 8758498 MENZIXDIVTXUMV-OAQYLSRUSA-N 455.558 5.239 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cccc(Cl)c1Cl 8759068 ASAJELGTJNZQAY-UHFFFAOYSA-N 459.152 5.537 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)[C@H](CC)c2ccccc2)cc1 8877597 DKZLLTORAAUGJN-XNMGPUDCSA-N 473.613 5.965 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1C 8899691 FSXULMDFXKDGHD-JXMROGBWSA-N 491.385 6.843 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](CC3CCCCC3)N1C(SCc1ccc(Cl)cc1)=N2 8925844 QUAQXKPXWBRHJS-OAQYLSRUSA-N 498.048 6.220 0 40 JKAB COc1ccc(-c2c(-c3ccc(F)cc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC 9033784 JRDZEAAAZOFBMF-UHFFFAOYSA-N 457.501 6.600 0 40 JKAB biogenic O=C(CNc1ccccc1C(=O)NCc1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F 9120066 VHZSBBMIEVODKB-UHFFFAOYSA-N 461.871 5.339 0 40 JKAB CN(C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)C1CCCCC1 9152355 BGXIMLFOHOQCQP-UHFFFAOYSA-N 459.011 5.060 0 40 JKAB O=c1c2cc(I)ccc2nc(/C=C/c2ccccn2)n1-c1ccc(Cl)cc1 9192238 SZUDYYHHMXPVGU-YRNVUSSQSA-N 485.712 5.209 0 40 JKAB COc1ccc(-c2cc(C(=O)NCCc3ccccc3)c3c(-c4ccc(C)cc4)n[nH]c3n2)cc1 9228180 QEBLRXOOJWWNOV-UHFFFAOYSA-N 462.553 5.581 0 40 JKAB biogenic COc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc2-c2ccc(C)cc2)cc1 9309099 ANIVIRCJYYPIPH-UHFFFAOYSA-N 472.614 6.106 0 40 JKAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)C1 9367424 RGCUDAPHTIPHTC-HZPDHXFCSA-N 490.050 5.382 0 40 JKAB Cc1cc(C)c2c(CC(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)coc2c1 9430882 JFCJFVDLNGZINN-UHFFFAOYSA-N 462.571 5.052 0 40 JKAB CCc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)o2)cc1 9518319 NLIFFWVSASIFBN-UHFFFAOYSA-N 453.292 5.855 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)c3ccccc3S[C@@H]3CCS(=O)(=O)C3)cc2)c1 9605395 FEPCIKACTZCYPF-OAQYLSRUSA-N 453.585 5.319 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3c(oc4ccccc43)c2=O)cc1 9834362 ZZYOOHGMJGFSMK-UHFFFAOYSA-N 485.565 5.488 0 40 JKAB O=C(COc1ccccc1)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 9847078 ZDUQTAFZUOHTHV-UHFFFAOYSA-N 482.371 5.528 0 40 JKAB O=C(O)c1cc(NCc2cccc(OCc3ccc(Cl)cc3Cl)c2)ccc1N1CCOCC1 9906123 IBMWUCUAIHSMLV-UHFFFAOYSA-N 487.383 5.719 0 40 JKAB COc1cccc(NCc2nnc(SCc3cc(-c4cccs4)on3)n2C2CCCCC2)c1 9953533 KVKBVCAUBKBVGG-UHFFFAOYSA-N 481.647 6.413 0 40 JKAB O=C(CNC(=O)c1sc2ccccc2c1Cl)OCCCC(=O)c1ccc(Br)cc1 9963513 KVPBTWLVOURPQT-UHFFFAOYSA-N 494.794 5.253 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 9966284 IZXZQQGMMYJYBX-RTBURBONSA-N 492.048 5.601 0 40 JKAB Cc1cc2oc(=O)c(CC(=O)NCc3ccccc3Cl)c(C)c2c2occ(C(C)(C)C)c12 11867439 ZOEAONKTZKCKGR-UHFFFAOYSA-N 451.950 5.966 0 40 JKAB O=C(COc1cccc2ccccc12)NCCCCCCNC(=O)COc1cccc2ccccc12 12040488 HXKAFUSWGNHFTA-UHFFFAOYSA-N 484.596 5.244 0 40 JKAB CCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 12192947 QSTAJHDRRWPOFE-ILBGXUMGSA-N 463.375 6.480 0 40 JKAB Cc1ccc(-n2cnnc2SCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1Cl 12514741 ADSVYYZKRRWWFZ-LBPRGKRZSA-N 455.798 5.505 0 40 JKAB Cc1ccn2c(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)c(-c3ccccc3)nc2c1 12603460 HMPSUWPJUOULSP-UHFFFAOYSA-N 496.592 5.387 0 40 JKAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2 12742668 CZDBJEOXDXTXLZ-NBERTQSDSA-N 487.641 5.470 0 40 JKAB CCS(=O)(=O)N1CCC(C(=O)N(c2ccc(C(C)C)cc2)c2nc3ccccc3s2)CC1 12768555 RKUIJSTVQGXJOZ-UHFFFAOYSA-N 471.648 5.146 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)o1 12783838 KXFPFTCASHWJED-KRWDZBQOSA-N 487.572 5.941 0 40 JKAB Cc1nc2ccc(NC(=O)Nc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccc(Cl)cc2)cc1 12834109 ZPVFFYMVLNOLDZ-UHFFFAOYSA-N 494.982 6.718 0 40 JKAB CCCNC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(C)cc4)N3C2=O)cc1 12880988 GNGYBANMOJVXIW-BDYUSTAISA-N 492.579 5.099 0 40 JKAB biogenic COc1cc(C(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)ccc1OC(C)C 12911207 GQZRKLKTPGFQQX-AREMUKBSSA-N 452.478 5.586 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1c(C)cccc1C(C)C)CC2 12978560 ILDORRQUBVTUOF-LJAQVGFWSA-N 458.602 5.722 0 40 JKAB COc1ccc(CN(C)[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1OC 13039731 QETOMBXYXBVLLA-QHCPKHFHSA-N 492.925 6.188 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@H](C)Oc3ccc(F)cc3)o2)c(C)n1CC(F)(F)F 13112278 OTZYMFFGSCDUQP-ZDUSSCGKSA-N 457.449 5.304 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1 13497421 XWOPDCGNKVEIMY-VWLOTQADSA-N 494.588 5.449 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 13499223 OTNCOTYLWZPYFL-UHFFFAOYSA-N 481.017 5.498 0 40 JKAB Cc1ccc(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 13672957 SNAMKSWKPJNDHA-HHHXNRCGSA-N 479.045 5.785 0 40 JKAB CCCc1nc2sc3c(NCCc4ccc(OC)c(OC)c4)nc(SC)nc3c2c2c1CCC2 13777386 HRONNWMVZZWONL-UHFFFAOYSA-N 494.686 6.074 0 40 JKAB COc1ccc(CC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[C@H](C)C3)cc1C 13971720 SQDZCTMHWZDPGK-HNNXBMFYSA-N 462.640 6.648 0 40 JKAB CCCC[C@H](CC)C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H](CC)CCCC)c(C)c2)cc1C 13988782 MECOLTUIVFRDBB-ZEQRLZLVSA-N 464.694 8.280 0 40 JKAB CCOC(=O)c1ccc(NCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)cc1 14086614 AKXODKMLKMIHFP-NDEPHWFRSA-N 477.564 5.806 0 40 JKAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1 14154615 HJIZTRWHJOPFOU-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc(Br)ccc2Cl)CC1 14291145 LZJMSDWCOGITRS-UHFFFAOYSA-N 499.236 5.313 0 40 JKAB CCOc1ccc(-c2nc(COC(=O)c3ccc4cc(OC)ccc4n3)cs2)cc1OC 14711006 WFLSPXXZFFQLEC-UHFFFAOYSA-N 450.516 5.131 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)c5ccccc5Cl)cc4s3)cc(=O)n2o1 15864489 VOKZXPUBNVJTCT-UHFFFAOYSA-N 482.974 5.404 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)nc3ccccc32)cc1 15912895 LCMUFWPUTDNZEG-SFHVURJKSA-N 459.571 5.746 0 40 JKAB OC1=N[C@@H](c2ccc(-c3cccc(Cl)c3)o2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 15947362 YZNIGBWMIJTQRC-XMMPIXPASA-N 476.001 6.649 0 40 JKAB COc1cc(CNC2CCCCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl 16195587 FXFJVGVGLTUEDA-UHFFFAOYSA-N 487.265 7.156 0 40 JKAB Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)oc2ccccc12 16266644 OQHYAFYZUVDTJF-UHFFFAOYSA-N 485.609 6.418 0 40 JKAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)sc2c1 16321435 KEDYRQRHVNDRAQ-UHFFFAOYSA-N 455.495 5.280 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc(-c2ccc3c(c2)OCCO3)nc2c(Cl)cccc12 16430966 IWIZPEHUUAMLIV-UHFFFAOYSA-N 451.309 6.232 0 40 JKAB O=C(Nc1cccc2ccccc12)N[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc2ccccc12 16544938 BZRKNFXSKFQTGQ-UIOOFZCWSA-N 452.558 6.247 0 40 JKAB CCOc1ccc(-n2c(-c3ccc(C)cc3)nn(CC(=O)c3ccc(OC)cc3)c2=S)cc1 16768904 INXIZJNOAXIOJG-UHFFFAOYSA-N 459.571 5.669 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3cccc4ccccc34)c2-c2nc3ccccc3s2)C1 16890389 KNJVKJGLIHLUEP-UHFFFAOYSA-N 483.618 6.335 0 40 JKAB COc1cc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2cccc(C)c2)cc(OC)c1OC 17145778 DPRJRIDXRKZMDH-UHFFFAOYSA-N 472.541 5.018 0 40 JKAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1ccc(C(F)(F)F)cc1 17170152 YVVCANMVOAEGLZ-UHFFFAOYSA-N 466.506 5.161 0 40 JKAB O=C1[C@@H]2CC[C@H](c3ccccc3)C[C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 17823079 YVSVXKPWJPJXJM-MTNREXPMSA-N 466.364 6.859 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)N1c2ccccc2SC[C@@H]1c1ccccc1 19298466 XBNYBHVONIXMRE-JOCHJYFZSA-N 485.638 5.647 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1cc(F)ccc1F 20012741 GPFUDHMOZZMHJU-UHFFFAOYSA-N 499.366 5.144 0 40 JKAB COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 20042521 RHYSGOQCWLFOEE-QGZVFWFLSA-N 472.994 5.257 0 40 JKAB Cc1ccc2ccccc2c1CN1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c23)CC1 20080956 XGTSUEHZWRNADV-UHFFFAOYSA-N 485.056 6.796 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 20486488 YTKDRHLUBFZHPZ-OAQYLSRUSA-N 493.412 5.899 0 40 JKAB CCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCCCCCCC3)c1 20595690 LEGXERXMVBJTNR-UHFFFAOYSA-N 485.690 7.574 0 40 JKAB CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1 20766488 RYWSZNZQZXFTHB-UHFFFAOYSA-N 470.978 5.133 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)cc1Cl 20766517 ZMUBKISQMSBKCF-UHFFFAOYSA-N 491.396 5.396 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cnc2sc3c(n2c1=O)CCCC3 20767700 WEIRJPZMJRQFIV-UHFFFAOYSA-N 451.935 5.333 0 40 JKAB CN1CCc2nc3sc(C(=O)c4ccc(Br)cc4)c(N)c3c(-c3cccs3)c2C1 20814247 DFZGKTKYRWXFQW-UHFFFAOYSA-N 484.444 5.588 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(/Cl)c1ccccc1)N1CCN(Cc2ccccc2)CC1 21487158 YGUSHNUUCJGBQJ-JWOGCTPDSA-N 497.406 7.557 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccccc5)CC4)ncnc32)c1 21796704 BVCJQDOBKDELMP-UHFFFAOYSA-N 473.580 5.358 0 40 JKAB COCCCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCC3)nnc1-c1ccccc1Cl 22132404 KAGNIFJCHGUBFV-INIZCTEOSA-N 456.011 5.487 0 40 JKAB CC[C@@H](C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22255933 GGVCXRVQGSHMTB-TZIWHRDSSA-N 467.013 5.742 0 40 JKAB CC[C@@H](C)N(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22256279 LRNUVEXNTWTEII-IFMALSPDSA-N 492.620 5.106 0 40 JKAB C[C@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22920387 LSBVAXLCHHEOJD-LJQANCHMSA-N 468.428 5.728 0 40 JKAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Oc2ccc3oc4ccccc4c3c2)C1=O 24024717 CUIXFUBOIXAEMO-MUUNZHRXSA-N 464.477 5.112 0 40 JKAB Cc1nc(COc2ccc(C(=O)NCCc3ccc(-c4csc(C)n4)s3)cc2)cs1 24539120 PYLHJDMBDRLPFQ-UHFFFAOYSA-N 455.630 5.496 0 40 JKAB CC(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCC2)cc1 32623121 BGQCLSZCPYBMRY-DEOSSOPVSA-N 475.589 5.193 0 40 JKAB CCN(CC)[P@]1(=Nc2cc(Cl)ccc2Cl)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C 32693769 VOAHOKLRUMPMKD-WDQPTDCXSA-N 490.419 7.568 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4C)cc3s2)cc1 33000496 YVYGOZPPHJJGKA-UHFFFAOYSA-N 477.611 5.661 0 40 JKAB COc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)C2=O)cc1 33527392 ZIWWCZAYZYLVHW-YZSQISJMSA-N 478.504 5.934 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1Cl 35086712 PQSSKAMRTYZVII-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB O=S(=O)(CCNc1nc(-c2cccnc2)nc2scc(-c3ccccc3)c12)c1ccccc1 40139256 VJHBDTAMSYMYEP-UHFFFAOYSA-N 472.595 5.306 0 40 JKAB CCc1ccc(-c2c(C(=O)NCCCOC(C)C)sc3c2cnc2ccc(F)cc23)cc1 45944015 PGHJZOIUGPZVDR-UHFFFAOYSA-N 450.579 6.363 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317333 WOTLWRMIPJIIKD-VQHVLOKHSA-N 464.846 5.518 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)o2)c1 59179586 WTVDTWHUHSWITC-UHFFFAOYSA-N 466.390 6.118 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2nc(SCc3ccccc3Cl)sc2c1 59489676 DTQQFPGZZWLVNC-UHFFFAOYSA-N 487.005 7.196 0 40 JKAB COc1ccc(/C=C\CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1OC 65748888 CELDOXOGIZIYPY-ARJAWSKDSA-N 464.556 5.402 0 40 JKAB in-vitro CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)OCC)n1Cc1ccc(C(=O)OC)cc1 77292136 DRNXMWWTAZQPCI-RCCKNPSSSA-N 466.603 5.311 0 40 JKAB in-vitro Cc1ccc(Oc2ccc(NC(=O)CSc3nnc(-c4cccc(Cl)c4)n3N)cc2)cc1 89637062 BEVFEKJNFBXEHZ-UHFFFAOYSA-N 465.966 5.144 0 40 JKAB C[C@@H]1CC2(CCCC2)N2C(=O)C3(c4cc(F)cc1c42)N(Cc1ccccc1)CCN3Cc1ccccc1 95115731 NLWRMQVRANUESI-HSZRJFAPSA-N 495.642 6.163 0 40 JKAB C[C@@H]1N[C@@H]2CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O[C@H]1CC2)N[C@H]3C 100071528 AMSCMASJCYVAIF-QCVMBYIASA-N 478.718 5.566 0 40 JKAB biogenic,in-vitro O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1cccc(F)c1 100425301 BTPBNVVOURWSDY-DLLPINGYSA-N 488.562 7.690 0 40 JKAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 101155060 JVAPSYWNJQZRSO-VJBWXMMDSA-N 483.351 5.443 0 40 JKAB COc1cccc2c1O[C@@H](c1ccc3noc(-c4ccc(C)cc4)c3c1)N1N=C(c3ccccc3)C[C@H]21 105906470 LMGNCNFXXORNDV-JOMNFKBKSA-N 487.559 7.054 0 40 JKAB COc1c(Br)cc(Br)cc1/C=C1\SC(=O)N(Cc2ccc(C)cc2)C1=O 106703674 LSSLIMVSVDKYMM-PXNMLYILSA-N 497.208 5.765 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccccc2Br)C1=O 106732730 ZUOMBNFJQNAOOQ-XKZIYDEJSA-N 482.399 6.626 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(C)cc1 106973929 LPHINIDAVGTNDO-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3c(Cl)cc(Cl)cc3Cl)o2)cc1C 107722567 YOFWHNYMMDTYQD-UHFFFAOYSA-N 453.778 6.650 0 40 JKAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccc2ccccc2c1 149044245 PHCVBQIZCVAKDP-MYYYXRDXSA-N 498.991 5.851 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)N1Cc1c(F)cccc1Cl 215174893 XSCSYWJDPASVHP-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB C[C@H](C(=O)NCCC1=CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 222723871 PFYPDUVMQDWQRM-HXUWFJFHSA-N 454.998 5.143 0 40 JKAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCc1cccc2ccccc12 222833728 SPFVBFQQNHIBTM-UHFFFAOYSA-N 499.419 5.658 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1C(C)C 223315052 NUMYZLNSQGBMMA-HXUWFJFHSA-N 472.651 5.101 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 223361710 ZEWZJMGMBLKSCE-HXUWFJFHSA-N 453.435 5.170 0 40 JKAB CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223456768 BTSRTGIFPZSMLI-AREMUKBSSA-N 482.983 5.400 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 223655572 WOCNDRLDNPGFOM-NRFANRHFSA-N 465.421 5.404 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223905456 FLACIWSKONIODM-SVBPBHIXSA-N 482.657 5.181 0 40 JKAB Cc1nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)c(Br)cc1Cl 223913483 NGPGHMJBLVPZPZ-UHFFFAOYSA-N 471.207 6.206 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1c1ccc2c(c1)OCO2 224004433 TZMJFRYLMZAGCG-ZEQRLZLVSA-N 497.605 5.388 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 224158094 JNIDKFSRNJLGPH-SANMLTNESA-N 463.021 5.439 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1C 224242605 GNMLNQFZGQJURV-SANMLTNESA-N 493.047 5.502 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 224315428 SPZRJMJMXCUHKX-HHHXNRCGSA-N 476.592 5.151 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 224354690 QWKAONXRNKZSHJ-MHZLTWQESA-N 460.593 5.233 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 224364386 RNQJVQJUHQZRCZ-XMMPIXPASA-N 471.041 5.708 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n(-c2ccccc2)c1C 224385431 HQHCMCMUCKGIFT-WDYNHAJCSA-N 480.681 7.098 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 224392260 DMOVFOMYKXGUTI-AREMUKBSSA-N 492.660 5.863 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1ccc(Cl)c(C)c1 224547815 DGNGMCVHNYSRFZ-UHFFFAOYSA-N 453.922 5.285 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccccc2Cl)S(C)(=O)=O)cc1 224670483 UVFKEXTVGMSXDY-GOSISDBHSA-N 451.032 5.252 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224751002 HRRWQBNCLYCWLP-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccc(C)[nH]3)cc2)cc1 224757356 WXQKRGMPQTUQIV-JWQCQUIFSA-N 456.571 5.696 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc(Cl)cc2C)S(C)(=O)=O)cc1 224769629 QPEWCCXCEQCVKA-IBGZPJMESA-N 465.059 5.561 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2SC)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224795856 LFLHMHNQFICNAN-UHFFFAOYSA-N 491.034 5.144 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc(C)c1C)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 224815362 GBDBHZBJVDSSCK-LJAQVGFWSA-N 498.667 5.690 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)c(OC)c1 224818244 BLGCOOLWKRQNHG-JWQCQUIFSA-N 489.622 6.020 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224823210 PYOOANNZHAURIU-UHFFFAOYSA-N 487.021 5.429 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCC(Cc4ccccc4)CC3)o2)cc1 224921115 QICXAIWTKWWELR-UHFFFAOYSA-N 466.581 6.502 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)ccc1Br 224924975 VSTSAIJGHXBLRK-XZOQPEGZSA-N 493.430 5.772 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2-c2cccnc2)cc1Cl 224953922 CMZYPKYWFYCPJK-RPWUZVMVSA-N 476.005 5.415 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)ccc2Cl)c1C 224954635 ANNHPYJKFLQEID-UHFFFAOYSA-N 498.048 6.000 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)cc1)C1CCN(Cc2ccc(Br)cc2)CC1 224968987 UTGYEHKSRAIZIZ-UHFFFAOYSA-N 456.428 5.290 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 225053301 RFMOBPZTWBJHGQ-IAGOWNOFSA-N 451.394 5.013 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 225082639 YEPLLEIKQHCWCL-SANMLTNESA-N 497.466 6.009 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 225160932 DXMHQULEKDBQQB-QHCPKHFHSA-N 461.071 5.854 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 225282970 NURULPMUZOGCLC-DLBZAZTESA-N 451.394 5.013 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 225324776 RWPMRJQAENGJOC-DEOSSOPVSA-N 491.459 5.801 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 225539500 VSKHTTIQKUOOOZ-NRFANRHFSA-N 464.631 5.323 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 225588567 IWBUIDXISHGVPM-JTSKRJEESA-N 481.489 6.198 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)c2ccccc12 225767671 RRQPLWCPEDVSAJ-UHFFFAOYSA-N 470.440 8.022 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC=C2C3=CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 253609199 GYUGTSINMCTVDX-CMVZTCAYSA-N 488.756 9.174 0 40 JKAB CC(C)Cn1nc(-c2cc(CCC(=O)O)ccc2OCc2cccc(Cl)c2)cc1-c1ccccc1 257214224 CLCWWVHSEFRWCG-UHFFFAOYSA-N 489.015 7.123 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2cc(O)ccc2[C@H]2OC[C@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21 257245577 IQEOXPRXEZVPAE-ZNSCEPEASA-N 471.638 6.385 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccccc1 260830700 GWJXHRLNWZXLHN-OAQYLSRUSA-N 476.642 5.201 0 40 JKAB CCn1c(-c2ccc(Br)cc2)c(C)s/c1=N\C(=O)C(c1ccccc1)c1ccccc1 408563728 WWZVCLWEPKLUSP-SGEDCAFJSA-N 491.454 6.567 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 408636407 PWSHJWPYHLBIJW-UHFFFAOYSA-N 478.492 5.384 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408651046 GGKACFSNIDYCOY-AGYDLCDTSA-N 484.766 5.446 0 40 JKAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@H]21 408679425 FAMMXHVRIDWTLU-VOWSPCBNSA-N 477.775 5.401 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(Cl)c3C)n2)cc1 408693743 CWJWQHOJCUPVLW-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4cccc(C)c4)c(Cl)c3)S2)cc1 408781133 AQXDMPYLUUUXBL-SCRHHBKZSA-N 499.463 7.043 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccccc2Cl)cc1 408920449 HXRPILNGPZYVLE-UHFFFAOYSA-N 491.034 5.330 0 40 JKAB O=C(CCSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408927589 XUOGXWVATTZDGS-UHFFFAOYSA-N 462.596 5.762 0 40 JKAB COc1ccc2c(Cl)c(C3=N/C(=C\c4cccc(Br)c4)C(=O)O3)sc2c1Cl 408969790 UPJIVHQMJNWCCS-WQLSENKSSA-N 483.170 6.324 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)cc2Cl)N[C@@H]1c1ccc(OC)cc1OC 408989385 KNPHBJFMSFFLPD-OAQYLSRUSA-N 495.428 5.781 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C1=O 409071699 POHGHBURMXONOX-NSMHLIOHSA-N 481.957 5.670 0 40 JKAB O=C1S/C(=C\c2cn(CCCOc3ccccc3Cl)c3ccccc23)C(=O)N1c1ccccc1 409134467 TVGFDDKDRAJZKA-UQQQWYQISA-N 488.996 7.005 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)c1 409175493 RXRAACYWFPDFHJ-UHFFFAOYSA-N 489.439 5.319 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409180953 ZPZFZIVRPZHGCC-DQFUCLPLSA-N 491.635 6.471 0 40 JKAB Clc1cc(CNc2ccc(Br)cc2)ccc1OCc1cccc2ccccc12 409205587 QVVGPSOYAZCIAO-UHFFFAOYSA-N 452.779 7.447 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2cc(OC)ccc2OC)nc1-c1ccc(Cl)cc1 409206797 PYVSCUBJKXJSCF-UHFFFAOYSA-N 472.994 6.035 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O 409216101 DXEDITUEFMKGEY-LKBVRNOZSA-N 454.331 5.631 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2c[nH]c3ccc(Br)cc23)C1=O)Nc1ccccc1Cl 409241281 JYTDOUHOYAAAPS-REZTVBANSA-N 490.766 5.259 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O 409315327 VARKAYMZOWBMOR-UHFFFAOYSA-N 462.493 5.232 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1OC 409374370 NSQJIPNZXAHJOV-QLTNSANVSA-N 482.602 5.473 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Br)ccc2C)c1 409383948 QWYAZFLVRZZNOE-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2-c2ccccc2)cc1 409412337 UQWRSLTYJSRWII-UHFFFAOYSA-N 495.402 5.442 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1NC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1 509873563 OQAOPSIXFUKTCY-VWLOTQADSA-N 477.630 5.204 0 40 JKAB NCCCCOc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)O 585266780 HKPNNVVWKOKFKP-XMMPIXPASA-N 495.023 5.073 0 40 JKAB CC(C)Oc1ccc(CCc2nc(N3CCC[C@@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc1 585267265 JCINDISCODPIJZ-XMMPIXPASA-N 465.981 5.742 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570362 BGNCEZXADHMHAX-UHFFFAOYSA-N 481.080 6.080 0 40 JKAB CN1CCCCCOc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2Cc2cccc(c2)C1 643579571 ANXKOVPHFBUEEY-UHFFFAOYSA-N 481.640 5.726 0 40 JKAB CCCC[C@H](CC)COc1c(C=O)ccc2c(OC[C@H](CC)CCCC)c(Br)ccc12 1776010838 CLGFLHXLRQQTEH-LEWJYISDSA-N 491.510 8.605 0 40 JKAB Cc1cc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)nc(N2CCN(C)CC2)n1 1776011377 WGVPIZVHEUWDOT-UHFFFAOYSA-N 492.002 5.233 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc(C(C)=O)c3)n2)cc1 890728 XZZUHHOFRAGWCO-UHFFFAOYSA-N 461.465 5.104 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1 1333812 FEMIKLRORKBRNM-MHZLTWQESA-N 490.625 5.157 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)c1ccccn1 1338984 OHACCOGCMPXXSN-QHCPKHFHSA-N 451.567 5.115 0 40 JKAB CCc1cc(I)ccc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 1849610 KEUUNPDXTHPDOK-UHFFFAOYSA-N 466.388 5.278 0 40 JKAB O=C(OCc1ccc(Cl)cc1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 1849857 IGVYVWKDAQYLKA-UHFFFAOYSA-N 452.735 6.675 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1 2074229 DVCJRTJHEMBKJC-UHFFFAOYSA-N 489.620 5.874 0 40 JKAB Cc1ccc(OC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2-c2ccccc2)cc1 2074333 HOMWADNNHWNLAN-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB CCCCCCc1c(C)c2cc(Cl)c(OCC(=O)c3c(C)n(C)c4ccccc34)cc2oc1=O 2116982 SHHOXBYAZSLKDN-UHFFFAOYSA-N 480.004 6.939 0 40 JKAB biogenic Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Br)c4)ccc3o2)c1C 2170296 LZGVAIWRVFTGBH-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1 2208181 BNQFYAANBWFJLQ-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)cc1 2214406 FTJVDQOJKVTOML-VWLOTQADSA-N 473.956 5.860 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(C(C)(C)C)cc1 2272483 LYVYILUXRGQOJH-UHFFFAOYSA-N 469.697 7.798 0 40 JKAB O=C(CN1C(=O)c2ccccc2C1=O)N[C@@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1 2304048 WSAWRIHJTAZLHT-MHZLTWQESA-N 460.533 5.050 0 40 JKAB CCCCNC(=O)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 2323803 JGELFXFFAXCPKT-PGMHBOJBSA-N 467.363 5.396 0 40 JKAB CC1(C)Cc2c(sc3nc(-c4ccccc4)nc(SCc4ccc5c(c4)OCO5)c23)CO1 2325518 CJFZTLWNVUSZJB-UHFFFAOYSA-N 462.596 6.231 0 40 JKAB CCCCOC(=O)c1ccc(-n2c(N)c(C(=O)OC3CCCCC3)c3nc4ccccc4nc32)cc1 2415389 KYUQGQLHQXQKFS-UHFFFAOYSA-N 486.572 5.602 0 40 JKAB CCCCCCSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CC[C@H](C)C4 2438463 QUORWAICGWKRBD-HNNXBMFYSA-N 487.094 6.546 0 40 JKAB CCOc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2OCC)cc1OC 2449797 ADDYGOBWLCXWRD-IZLXSDGUSA-N 496.567 5.297 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2Cc2ccco2)cc1 2452955 QZTYGNAZZCVIJJ-UHFFFAOYSA-N 484.581 5.691 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(Cl)cc1 2453814 KZCCRSVCRLXSPQ-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 2454472 QXHFXZZGMKRDAZ-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB CCc1c(Cc2[nH]c(Cc3[nH]c(C(=O)O)c(C)c3CC)c(CC)c2CC)[nH]c(C(=O)O)c1C 2518942 AUDZWJHKEGBIFV-UHFFFAOYSA-N 453.583 5.115 0 40 JKAB in-vitro C[C@@H]1CCCCN1C(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 2621239 LYMCLNALUFZAAP-MRXNPFEDSA-N 465.600 5.200 0 40 JKAB C[C@@H](OC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)N1CCCc2ccccc21 2635051 ZDBSOHYGSWLKEC-DVECYGJZSA-N 490.987 5.112 0 40 JKAB FC(F)(F)c1cccc(-c2nnn3c2nc(NCCc2c[nH]c4ccccc24)c2ccccc23)c1 2692532 GMZNQSGOZXQZTR-UHFFFAOYSA-N 472.474 6.099 0 40 JKAB CCOc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(OCC)cc2)cc1 2715194 YCSNVBRGAYOFAZ-UHFFFAOYSA-N 450.542 6.629 0 40 JKAB O=C1CN(C(=O)c2cccc3ccccc23)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 2724459 KYTMTACEPOGFHG-VWLOTQADSA-N 471.354 5.786 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1ccc(Cl)c(Cl)c1 2798569 FCUMAODPZYECIB-GFCCVEGCSA-N 486.346 6.266 0 40 JKAB O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1 3051857 YLDKNUXWRCEBHU-UHFFFAOYSA-N 456.354 5.285 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1)c1ccc(-c2ccccc2)cc1 3144408 ZRFHDEQDFRXIJG-UHFFFAOYSA-N 468.556 7.525 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2C(C)C)cc1C 3332442 AGIHDCMCGMZFGQ-UHFFFAOYSA-N 490.072 7.611 0 40 JKAB Cc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)c(C)c1 3340169 AEDLNCJSOCUASH-UHFFFAOYSA-N 485.989 5.130 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 3368140 RDDZTRKLSBMBLM-GFCCVEGCSA-N 460.346 5.348 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1)N(C(C)=O)c1ccccc1-2 3655213 BZNMDFRAGNLBSJ-VWLOTQADSA-N 494.617 5.672 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 3656112 LFRQSCABNHAUMZ-HSZRJFAPSA-N 496.346 5.950 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccc(NC(=O)/C=C/c4ccccc4)cc3s2)cc1 3666205 PZEWQPTYPYRFIM-LFIBNONCSA-N 458.652 7.538 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 6301483 OYKKGOAMEZTEFE-NRFANRHFSA-N 455.627 5.783 0 40 JKAB Cc1ccccc1CCN(Cc1cc2cccc(C)c2[nH]c1=O)S(=O)(=O)c1ccc(Cl)cc1 6444257 KPVBRMUONXVOMQ-UHFFFAOYSA-N 481.017 5.232 0 40 JKAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)Nc1cccc(Cl)c1)OCO3 6446511 FVBXBOOVFWJYNE-UHFFFAOYSA-N 477.973 5.309 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1cccc(Cl)c1 6474755 OZFHTQVFDMJMAD-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB Cc1ccc(C(=O)N(c2ccc3oc4c(c3c2)CCCC4)S(=O)(=O)c2cccs2)cc1 8439112 OUTVACLNWCPQPW-UHFFFAOYSA-N 451.569 5.717 0 40 JKAB CCn1c(-c2ccc(Cl)cc2)cs/c1=N\c1ccc(-c2nnc3n2CCCCC3)cc1 8444562 INUUJHUIYIKWHO-LCUIJRPUSA-N 450.011 6.107 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)c1C 8725883 SMCFCGXXXPTBLF-ZBFHGGJFSA-N 474.030 5.054 0 40 JKAB O=C(Cc1csc(NC(=O)c2cccs2)n1)N[C@H](c1ccccc1)c1ccc(Cl)cc1 8749801 WMLPCRGVYCDXLH-OAQYLSRUSA-N 468.003 5.559 0 40 JKAB Cc1cccc(OCCCn2c([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)c1 8755135 DESCGQBZSQOTQT-FQEVSTJZSA-N 459.977 5.988 0 40 JKAB Cc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CC1=O 8755545 SXENFTPKWLFRFF-FQEVSTJZSA-N 459.977 5.988 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2Cc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)c1 8770044 JFQVRKXVTSVCIV-NRFANRHFSA-N 475.614 5.623 0 40 JKAB CCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)Cn1c(-c2ccccc2)cc2ccccc21 8780275 YJEZZSVIJILTCR-UHFFFAOYSA-N 456.571 5.045 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 8898615 URJXZLAJUQKPMI-SOFGYWHQSA-N 482.836 5.658 0 40 JKAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)n2)c1 8917494 MTPJMKXZRZGPFN-UHFFFAOYSA-N 498.926 5.445 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc2ccccc2c1 8922801 VNSFGAXSKFXOCB-MHZLTWQESA-N 476.359 6.154 0 40 JKAB Cc1ccc(C)c(CSc2nc(-c3cccc(Cl)c3)nc3c2Cc2c(CO)cnc(C)c2O3)c1 9116458 CYEBAUFLVVJFLT-UHFFFAOYSA-N 490.028 6.598 0 40 JKAB Fc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 9159220 MGMUUBGBQNUQSL-CVDCTZTESA-N 467.294 5.559 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)cc2C)cc1 9237187 MNOLGNZXRQIUOT-GOTSBHOMSA-N 455.587 5.268 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)N[C@H]1CCCc2ccccc21 9284549 GZCZVTQQDQIFQF-QFIPXVFZSA-N 479.005 5.526 0 40 JKAB COc1cc(/C=C2/C(=O)Nc3ccccc32)c(Br)cc1OCc1ccc(F)cc1 9296334 OXIHRGQNNAFDLB-VCHYOVAHSA-N 454.295 5.669 0 40 JKAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(CCCOc3ccc(Cl)cc3Cl)n2C)n1 9302656 DTKIYRHSPARLFT-GFCCVEGCSA-N 486.450 5.018 0 40 JKAB Cc1ccc(-n2nc(-c3ccccc3)c3c2NC(=O)CS[C@@H]3c2ccc(Br)cc2)cc1 9308067 VQWXASRNRASXLN-XMMPIXPASA-N 490.426 6.385 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2c1cc(OC(=O)c1ccc(Cl)cc1)c1ccccc12 9354587 VLXGCBFUAPDWEC-UHFFFAOYSA-N 470.908 7.302 0 40 JKAB CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccccc3Oc3ccccc3)nc12 9401674 AGMFEXNUXWOXGS-UHFFFAOYSA-N 481.577 6.729 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(Br)c2)cc1 9460888 MMGWILSYFVCSPU-FYYLOGMGSA-N 498.218 6.762 0 40 JKAB O=C(c1oc2ccccc2c1COc1ccccc1)N1CCC(C(=O)N2CCCCCC2)CC1 9534894 UKHHGHLHLLPIAN-UHFFFAOYSA-N 460.574 5.267 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](Sc2nncs2)c2ccccc2)sc2c1CC[C@@H](C)C2 9582729 HNZKOCDTTSBUTE-FZKQIMNGSA-N 473.645 5.373 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)on1 9643463 ZAMIUHXJEKBBRL-UHFFFAOYSA-N 460.003 5.730 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1cc(C(F)(F)F)ccc1Cl 9645577 MCVNLCIWBPRGCR-UHFFFAOYSA-N 472.945 5.668 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 9664637 RYLAIQVMEWDCBR-UHFFFAOYSA-N 493.430 5.795 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2Cc2ccco2)c1 9668417 SLXULXZFINCJKO-MUUNZHRXSA-N 464.521 6.191 0 40 JKAB COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)Nc2ccc(F)cc2)cc1 9674243 RMJXOVNLUVKCDO-UHFFFAOYSA-N 463.534 5.631 0 40 JKAB CCCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1-c1ccncc1 9683825 XIHUNZJIOVDBMU-UHFFFAOYSA-N 451.621 5.253 0 40 JKAB O=C(Nc1ccc(N2CCCCCC2)cc1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 9724902 SAVBKWPSIDBSSY-UHFFFAOYSA-N 484.438 5.320 0 40 JKAB C[C@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)CC(=O)Nc1cccc(C(F)(F)F)c1 9833633 HGNOBTWYAGOCOK-QGZVFWFLSA-N 456.464 6.491 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)Nc1ccc(N2CCCCC2)cc1 9867176 IUTLJVQOPNLMSY-OAQYLSRUSA-N 498.656 5.498 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)c4cccc(OC(C)C)c4)ccc3o2)cc(OC)c1OC 10120196 RPWDFZREFYDEBG-UHFFFAOYSA-N 462.502 5.560 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(Cl)cc4Cl)cc3C[C@@H]2C)cc1 10326744 YOANFNBKEQKVRK-HNNXBMFYSA-N 475.397 5.694 0 40 JKAB CCCOc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OCC)cc1 10623443 ZDNPRYQSGZUJAG-UHFFFAOYSA-N 489.601 5.248 0 40 JKAB Cc1sc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C(=O)c2ccc(Br)cc2)c1C 12484669 BWDOFJFOHDPWQX-UHFFFAOYSA-N 470.432 6.908 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)N[C@@H]3CCCc4ccccc43)nnc2-c2ccncc2)cc1 12597993 SGTWNTZSLVDZNJ-UQBPGWFLSA-N 499.640 5.402 0 40 JKAB CCCCOc1ccc(/C=C2\CCC(C(=S)Nc3ccc(OC)cc3)=C2N2CCCC2)cc1 12655231 XFPUADWAWGZDHP-LSDHQDQOSA-N 462.659 6.841 0 40 JKAB COc1ccc2nc(NC(=O)CSc3ncnc4scc(-c5ccccc5)c34)sc2c1 12833794 JTRSLUGZYYXZEG-UHFFFAOYSA-N 464.597 5.707 0 40 JKAB CC(=O)N(c1nc(CN2CCC(c3nc4ccccc4s3)CC2)cs1)c1ccc(F)cc1F 12908751 WTMLIFHJCYLWPU-UHFFFAOYSA-N 484.597 6.095 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c(OC)c1 13026930 WFHKHWVOJFSOQA-RUZDIDTESA-N 462.546 5.052 0 40 JKAB Cc1c(Cl)cccc1Nc1sc(C(=O)Nc2ccc(Br)cc2F)c(N)c1C(N)=O 13129834 FGGHFWGBFVBWEH-UHFFFAOYSA-N 497.777 5.289 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13501083 GZZGJMJUZOIQJE-QHCPKHFHSA-N 464.658 5.563 0 40 JKAB COc1cccc(CN(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(Cl)cc2)c1 13502284 ZYTKBUCZEXFKOP-SANMLTNESA-N 492.019 5.576 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C)cc2)cc1 13502353 NUPNBBMJLCBQPV-SANMLTNESA-N 457.574 5.236 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)cc2)n1C1CCCC1)Nc1ccc(N2CCCCC2)cc1 13562332 PNHJHLFBCUXNLW-UHFFFAOYSA-N 495.092 7.040 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(F)c(Cl)c2)cc1Cl 13609585 TYTCGDMXGMDBEL-UHFFFAOYSA-N 457.288 5.882 0 40 JKAB CC(C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 13936163 MKIQNXLPMAJGSV-UHFFFAOYSA-N 494.469 6.727 0 40 JKAB CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(C)cc3C)c3ccc(Br)cc32)cc1 13940898 HKHOJDYRIVECPA-MHZLTWQESA-N 492.413 5.636 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)n2cnc3cc(-c4ccc(Br)cc4)sc3c2=O)c1C 14199751 VNVWXHGITNRHNY-ZDUSSCGKSA-N 498.402 5.479 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4c(F)c(F)c(OC)c(F)c4F)cc3)nc2c1 14272253 LQIAETWRUIMEHT-GFCCVEGCSA-N 472.438 6.826 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3n2)cc1 14272660 DIIXTJJPAZOXFL-UHFFFAOYSA-N 462.981 6.213 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1C 14274442 RPPVSASFZNOFKF-UHFFFAOYSA-N 481.961 5.601 0 40 JKAB O=C(Nc1ccc(F)cc1)c1nc(SCc2ccc(F)cc2)ncc1Sc1ccccc1 15860663 VOKHCGSBKYRQTG-UHFFFAOYSA-N 465.550 6.451 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccc(Cl)cc4)o2)N3)C1 15946205 RINFIBWQWXEMBS-NYHFZMIOSA-N 455.023 7.632 0 40 JKAB CCOc1cc(CNCCc2ccc(F)cc2)cc(Br)c1OCc1ccccc1 16688614 SXOXAUDLVKGWNE-UHFFFAOYSA-N 458.371 5.898 0 40 JKAB COc1cc2c(cc1NC(=O)CSc1nnc(-c3cccc(C)c3)n1C)oc1ccccc12 16788927 FAPACXVRUDKDCA-UHFFFAOYSA-N 458.543 5.429 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Cc2ccc(Cl)cc2)sc2c1CCN(Cc1ccccc1)C2 16789813 VQRUBMWDXIGXFT-GOSISDBHSA-N 497.060 5.954 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4cccc(Cl)c4C)nn3)s2)cc1 16838446 JKYSUOWJIWRTGV-UHFFFAOYSA-N 497.045 6.277 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3cccc(Cl)c3)no2)n1-c1ccc(F)cc1 16843048 JJSGIAXQKXVWNX-UHFFFAOYSA-N 470.938 5.582 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2c(-c3ccccc3)csc2c1=O 16845234 VITNYMZTYHVDEW-UHFFFAOYSA-N 470.019 5.838 0 40 JKAB COc1ccccc1C(=O)NCCn1cc(SCc2cccc(C(F)(F)F)c2)c2ccccc21 16973065 IWZXSQNXUDKQKG-UHFFFAOYSA-N 484.543 6.391 0 40 JKAB O=C(O)c1ccc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 19855746 LMRKLBSCRVHHJJ-TURZUDJPSA-N 470.550 5.531 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc(C)cc3)cc2)cc1 20044854 IOILQUUUNXTHMJ-SFHVURJKSA-N 454.617 5.033 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc1Cl 20153015 PULIBLQCAVCAQU-UHFFFAOYSA-N 465.358 5.271 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c2ccccc2)cc1 20484107 VXKKBNSIXITMPN-NDEPHWFRSA-N 486.568 5.216 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 20488103 YBPQMDLKXQLERK-MRXNPFEDSA-N 491.034 5.577 0 40 JKAB COc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1Cl 20493394 JACUPYAHWPKXBD-XMMPIXPASA-N 499.032 5.046 0 40 JKAB CCCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3cccc(Cl)c3)nc2s1 20582985 JNMVCWOGJXURIF-UHFFFAOYSA-N 485.034 5.692 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccc(C)c(Cl)c2)cc1 22326006 GIVFDJFYSNLBJU-RUZDIDTESA-N 483.033 5.346 0 40 JKAB Cc1ccc([C@H](NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 22427798 ALKKNVMPRZNMCQ-MUUNZHRXSA-N 470.594 5.096 0 40 JKAB COCCn1c(S[C@@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)nnc1-c1ccccc1 24227782 NBMMJPXVKQLMSD-XMMPIXPASA-N 488.613 5.381 0 40 JKAB O=c1cc(CSc2nnc(Nc3cccc(Cl)c3)s2)nc2sc3ccccc3n12 24778347 VDWRXLWFQMFWKN-UHFFFAOYSA-N 457.993 5.450 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)COc1ccc(Cl)cc1Cl 26124630 QFMUGNLYLCSEET-UHFFFAOYSA-N 461.736 5.707 0 40 JKAB CC(=O)Nc1cccc(-n2cnn(CN(C)[C@H](c3ccccc3)c3ccc(F)cc3)c2=S)c1 26554334 HKOONGOWZYOBJG-XMMPIXPASA-N 461.566 5.180 0 40 JKAB O[C@H](CNC1CCCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 28467353 HVTLKHSJKRSBIL-MRXNPFEDSA-N 466.217 5.213 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(O)c1)c1ccc(Cl)c(Cl)c1 28629169 ZGTDLOZKWWKBMK-UHFFFAOYSA-N 461.330 5.187 0 40 JKAB CC(C)C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccccc1 30870282 ZKTCEDHKEBTXHS-REWPJTCUSA-N 497.488 5.439 0 40 JKAB CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 31334726 PBWOIPCULUXTNY-UMKHIFOFSA-N 456.755 8.596 0 40 JKAB in-man O=C(CSc1cccc2ccccc12)Nc1nc(-c2ccc(Br)cc2)cs1 32692916 UJVBCWHLJCBUNF-UHFFFAOYSA-N 455.402 6.457 0 40 JKAB COc1cc(OC)cc([C@H](Nc2nc(-c3ccccc3)nc3ccccc23)c2nccn2C)c1 32853520 KOBYDXZDHVIWNK-DEOSSOPVSA-N 451.530 5.249 0 40 JKAB CCOC(=O)c1ccc2nc(-c3cccc(OC)c3)cc(OCC(=O)Nc3ccccc3F)c2c1 32985729 DNQYOGVGSYNEJY-UHFFFAOYSA-N 474.488 5.244 0 40 JKAB COc1cc(-c2cccc(Cl)c2)nc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc12 33292731 LLKVCAYIOJCHLF-UHFFFAOYSA-N 481.961 5.323 0 40 JKAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)Nc2ccc(C)cc2C)CCN(Cc2ccccc2)C3)cc1 35456301 PTPDJLNQJHDSJV-UHFFFAOYSA-N 492.623 5.033 0 40 JKAB C[C@@]12Oc3ccc(Cl)cc3[C@@H](NC(=S)N1c1ccccc1)[C@H]2C(=O)Nc1ccc(Cl)cc1 36186833 QKDWZPLOPYBTCT-IMSXRSKXSA-N 484.408 5.793 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NCc1ccc(OCCOc2ccccc2)nc1 40146464 UHSLHEOWJBKTES-UHFFFAOYSA-N 477.948 5.097 0 40 JKAB CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)S3)cc1 40203272 MSFLUHAEFMHFFO-ZTFGCOKTSA-N 474.648 5.129 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc(F)cc1 44884542 QVHNUJNXNKVMIA-PUAOIOHZSA-N 468.981 5.744 0 40 JKAB Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)C3(c4cccc(Cl)c4)CCCC3)cc2Cl)n1 48365555 GTRHXQPWFJDIIW-SFHVURJKSA-N 499.442 6.457 0 40 JKAB Cc1cc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)ccc1NC(=O)c1ccccc1 57313438 RBOSDQCZPPMPCE-UHFFFAOYSA-N 467.363 5.806 0 40 JKAB CCCc1ccc2[nH]c(=O)c(CNc3ccc(CCc4nc5ccccc5n4C)cc3)cc2c1 57709810 RPNFYJPSPGBUSV-UHFFFAOYSA-N 450.586 5.765 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3cccc(C(C)C)c3)nc3ccsc3c2=O)c1 67689961 FUHNTEHIYVPQFP-UHFFFAOYSA-N 479.627 5.369 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccccc2CC)cc1 71328087 XSICZORMOLIRSV-UHFFFAOYSA-N 477.674 6.661 0 40 JKAB CC(C)(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 95483666 KGTCDSBYSHPIRU-VXNXHJTFSA-N 460.961 5.689 0 40 JKAB O=C(COc1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Cl)cc1 96191936 VIZGJRBNGUDNLI-UHFFFAOYSA-N 468.258 6.526 0 40 JKAB Cc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)c4ccccc4)[C@H](c4ccc(C)cc4)C3=C(O)C2)cc1 100425991 LJABPVSFBBLPGX-ZORMNXRFSA-N 498.626 8.167 0 40 JKAB O=C(c1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(O)=C2[C@@H]1c1cccs1 100426980 CBYNEMMKENIHOJ-WINIVTDRSA-N 466.562 7.205 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4C)[C@@H]3C2=O)cc1 101215002 YLBGUIGLMBCHGJ-NXCFDTQHSA-N 456.542 5.143 0 40 JKAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 102757133 LWODHHPUMNDSQK-YPAWHYETSA-N 453.325 5.353 0 40 JKAB CC(C)[C@@]12CC[C@](C)(O1)[C@@H](Oc1cccc(Cl)c1CNS(=O)(=O)c1ccc(F)cc1)C2 106349890 RQDFPMJEAUJJQG-VABKMULXSA-N 467.990 5.073 0 40 JKAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1 109034847 MDVOCLOWWWUBTD-UHFFFAOYSA-N 497.407 6.901 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(S[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 113482550 CIRBKAORQAEWRN-HXUWFJFHSA-N 486.380 6.062 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCCOC(N)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118934669 MUPXDISUYDKZGA-DYSMOHOPSA-N 475.758 7.588 0 40 JKAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)ccc1OCc1ccccc1 138675158 WMYNNKDBHMSULI-IQJRMETKSA-N 451.613 5.676 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 222478654 VVJLTDYTXNOPRC-WMZHIEFXSA-N 475.029 5.066 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222548387 UEQZBZOMXQWLQR-HHHXNRCGSA-N 460.593 5.089 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 222742947 HXZZWLDHVBWLRI-QHCPKHFHSA-N 487.452 5.472 0 40 JKAB Cc1ccc(C)c(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)c1 222909913 MAYOJVWFLVWWEE-QFIPXVFZSA-N 476.642 5.255 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c(Br)c1 223117390 OOKUAANMMHMGDB-RPWUZVMVSA-N 496.474 6.718 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 223261493 DDLNLKUWUPFMNK-SANMLTNESA-N 478.633 5.144 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 223262566 SYTSDJMZLRWIQW-YIXXDRMTSA-N 474.670 5.724 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223481506 JCPOJLDQCYAKKO-VWLOTQADSA-N 487.402 6.319 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 223883365 ANAVLNSDZPPXHU-HSZRJFAPSA-N 463.449 5.958 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1OCC 223894848 UEOZVCCWLYSDMH-FQEVSTJZSA-N 484.612 5.032 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 223897038 UKLVMOORSRJFDQ-QFIPXVFZSA-N 465.421 5.404 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1ccc(Nc2ccc3ccccc3c2)nc1 223994711 DTNKYYLUAKLQLO-UHFFFAOYSA-N 466.654 7.167 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 224037800 YSOOUIYZWYSYGF-JWQCQUIFSA-N 499.548 5.034 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 224063933 HQFQWKWUGNBCQU-OAQYLSRUSA-N 464.650 5.401 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 224278834 YKAAUYIPQDIKEO-AREMUKBSSA-N 479.020 5.057 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 224287523 UEOWUOZBYRZGEK-RUZDIDTESA-N 466.984 5.188 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 224345511 LEFTWBCPANNYRT-RPBOFIJWSA-N 468.582 5.310 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 224506807 COJINPCFXTTWDG-OAQYLSRUSA-N 467.462 5.560 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1COc1ccc(-c2ccccc2)cc1 224560202 IWDAEXNXAFHLPM-UHFFFAOYSA-N 480.564 6.542 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1COc1cccc(OC)c1 224587422 SYYWYZAFIUITSO-UHFFFAOYSA-N 456.336 5.688 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224727796 SWUBDUJHESCRSG-SFHVURJKSA-N 489.454 5.067 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 224736199 FDYUAVBODUGKNK-AREMUKBSSA-N 465.037 6.005 0 40 JKAB COc1ccc(Cl)cc1N(Cc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1)S(C)(=O)=O 224761615 ZWKFYZNBOIFSPP-UHFFFAOYSA-N 481.058 5.259 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224766349 PBCBVXDWMMSDJH-VWLOTQADSA-N 483.439 5.701 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224837002 UALKYQOKJUINJL-WUFINQPMSA-N 498.652 5.743 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1 224881434 QOTKUCGWNMUMGU-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224965964 KDRBGOWBLKJTHZ-GOSISDBHSA-N 477.476 6.167 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1C1CCCC1 225026533 BPEQAFXSAKSQQO-FCHUYYIVSA-N 468.420 6.019 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1 225185748 MLGFAEMAZBBJHI-MOHJPFBDSA-N 462.615 5.320 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 225309068 NBJGIOLDLNQVDZ-JKSUJKDBSA-N 485.452 5.698 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)c1 225682789 ZIKHVGFLPMEBBC-IZLXSDGUSA-N 495.652 5.490 0 40 JKAB Cc1ccc([C@H](NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c2ccccc2)c(C)c1 225876669 GECKWVFUZGUPAK-MUUNZHRXSA-N 478.658 5.372 0 40 JKAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3ccc(Cc4ccccc4)nc3)C2)o1 257309833 UCOLKMILYSJQKB-DEOSSOPVSA-N 467.569 5.280 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c1 260916539 JILADILUZUTOIN-BVYCBKJFSA-N 472.536 5.043 0 40 JKAB O=C(O)c1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)o1 408542582 MJEHXEOEGJDTOQ-JJFYIABZSA-N 476.485 5.356 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)N1CCCCCC1 408596131 RHJBERAQVREHDA-UHFFFAOYSA-N 465.575 5.688 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2Cl)c1 408615969 DKJVDRHACRVXJA-UHFFFAOYSA-N 498.048 5.028 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 408664878 LAQIPRSURGKDCO-UTSGNWPNSA-N 467.562 5.108 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4cccc(C)c4)cc3)C(=O)[C@@H]2C1 408686330 SEODYQMKLRRJCJ-ILBGXUMGSA-N 466.537 5.885 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1C 408695434 UUNGOZIWLOJHLR-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Br)c3ccccc32)cc1C 408918341 JJPSZCGXCZSSMD-VUUXHMSQSA-N 458.355 5.207 0 40 JKAB CC(C)(C)CC(C)(C)NC(=S)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 408977089 CWGWBVKIUKJKEA-UHFFFAOYSA-N 480.728 7.588 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409007861 ZXPYYTKLKYDLRY-UHFFFAOYSA-N 474.985 5.180 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)Cc2ccccc2)c(C)c1 409056320 COURECMKOHSHNK-UHFFFAOYSA-N 471.022 5.403 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2cc(Br)ccc2OCc2cccc(F)c2)C1=O 409057894 MTPCPGFWJHFNFO-ZDLGFXPLSA-N 450.329 5.612 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)c1 409105288 MGWUOAKOHGSLGX-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc(I)c1OCC 409117119 NDCYIDKVGRFKFI-WQRHYEAKSA-N 491.369 5.632 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O 409149146 YBQUVYGHJLOZOL-LICLKQGHSA-N 472.777 5.909 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC 409160700 IDTHHTIFZXACEV-MRXNPFEDSA-N 470.772 5.321 0 40 JKAB CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccccc1Cl 409162818 IFSOKIIBKWHMGL-UHFFFAOYSA-N 470.023 5.781 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC(C)C 409169992 RSYGMEKJJQSFTE-MTJSOVHGSA-N 490.419 6.119 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1 409171590 ALSURTUXHHCKKH-HHHXNRCGSA-N 483.951 6.682 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(Cl)c1OCc1cccc2ccccc12 409180782 VSCBMDAFVWEXIL-UHFFFAOYSA-N 452.381 7.736 0 40 JKAB COc1ccc(C(=O)[C@@H](OC(=O)c2ccc(Cn3nnc4ccccc43)cc2)c2ccccc2)cc1 409183895 WDICQKNYYWPWHA-NDEPHWFRSA-N 477.520 5.269 0 40 JKAB Cc1ccc(COc2c(Br)cc(CNc3ccc(F)cc3)cc2Br)cc1 409196560 PKFBUJCFJOBZKN-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1OCc1cccc(F)c1 409245471 UDNFYYJYDNCYIY-DEDYPNTBSA-N 479.957 5.530 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)C1=O 409248005 JHQAJZJLFVCAIQ-XDHOZWIPSA-N 492.956 5.342 0 40 JKAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1 409357567 JCBVKJPDUIOKKX-JCMHNJIXSA-N 481.957 6.798 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3c(OC(C)C)ccc4ccccc34)C2=O)c1C 409364924 WQUGOSAYRZKESU-ZVHZXABRSA-N 474.582 5.919 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1cccc(Oc3ncccn3)c1)c1cn(CC(C)C)c3cccc(c13)N2 524729162 GSULLDXNRMSRAZ-RUZDIDTESA-N 493.567 5.080 0 40 JKAB biogenic O=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Br)cc2)nc1CCc1ccccc1Cl 585266116 LLCCUUDUICJHQO-OAQYLSRUSA-N 486.797 5.717 0 40 JKAB CC(C)c1cc(C(N)=O)c(NC(=O)c2ccc(COc3ccccc3Br)cc2)s1 651042 LOWRPKUTDDYGEV-UHFFFAOYSA-N 473.392 5.564 0 40 JKAB COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)cc1OC 865683 CKESSMPCOLWXPG-RHSMWYFYSA-N 480.874 5.466 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)Nc2ccc(C)cc2C)c1C 871422 OVFKODDQSGBENH-UHFFFAOYSA-N 456.951 5.618 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccncc2)cc1 872675 VMSXQYMUTQCYNO-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n2)cc1OC 919882 REQNGMWUAOACPX-KBPBESRZSA-N 469.529 5.061 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 922429 KSNWLQVUNBDRFN-RUZDIDTESA-N 480.655 5.778 0 40 JKAB Cc1cccc(Cn2cnc(NC(=O)c3cc(-c4ccncc4)nc4c(Cl)cccc34)n2)c1 1068379 DDQDXBMSKKBCAK-UHFFFAOYSA-N 454.921 5.151 0 40 JKAB O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 1094369 NPLGOFQKPJSTGJ-UHFFFAOYSA-N 450.281 6.709 0 40 JKAB O=C(Nc1cccc(NC(=O)c2ccccc2Br)c1)c1cccc(Br)c1 1231839 WGKLUJYDUOFYJC-UHFFFAOYSA-N 474.152 5.716 0 40 JKAB CCOc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(C)cc2)cc1 1333131 VHJBZWFTGFDZOO-AREMUKBSSA-N 484.531 5.350 0 40 JKAB Cc1ccc([C@H](c2nnnn2C2CCCCC2)N(Cc2ccc(F)cc2)Cc2ccco2)cc1 1345996 AWZOLNJCEBWHFM-AREMUKBSSA-N 459.569 6.011 0 40 JKAB COc1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)c(Br)c(OC)c1OC 1426235 FHIINXLQQXFOEF-UHFFFAOYSA-N 484.390 5.427 0 40 JKAB Cc1cc(C)cc(C(=O)N[C@@H](c2ccncc2)[C@H](NC(=O)c2cc(C)cc(C)c2)c2ccncc2)c1 1581599 CVEGYFDKGDLPCY-HNRBIFIRSA-N 478.596 5.353 0 40 JKAB CCc1cccc(C)c1NC(=O)/C=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1 1787341 HQJCVSVGXNKRAG-BUHFOSPRSA-N 480.402 6.559 0 40 JKAB COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)c2cccc(Br)c2)cc1OC 1789902 KTVQRCQKKJWOQE-UHFFFAOYSA-N 481.298 5.459 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SCc4cccc5ccccc45)n(-c4ccccc4)c(=O)c23)CO1 1814929 QYYPZWTXZLNRHS-GDLZYMKVSA-N 498.673 7.134 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)cc(Cl)c4o3)ccc2C)c(C)c1 1864395 RZKFPHHVHJQPIU-UHFFFAOYSA-N 484.408 6.854 0 40 JKAB CCCCCOc1c(OC)cccc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1 2143073 GNYSCSLTDPRJQB-QFIPXVFZSA-N 453.608 5.004 0 40 JKAB Cc1cc(OC(=O)CCNC(=O)OCc2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 2146906 SRTLYAFFUJPSAE-UHFFFAOYSA-N 485.536 5.223 0 40 JKAB biogenic Nc1c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc2n1CCC1=CCCCC1 2249080 RVDMYOBOMYPREF-UHFFFAOYSA-N 459.981 5.641 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccc(Br)cc1)c1ccc2ccccc2c1 2336439 BAABRZKBQNZKHL-UHFFFAOYSA-N 475.371 5.706 0 40 JKAB CCCOc1ccccc1[C@@H]1SCC(O)=Nc2c1c(-c1ccccc1)nn2-c1ccccc1 2446045 KAQFXBTZCKLTND-SANMLTNESA-N 455.583 6.752 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 2453601 IPKDEPFFKARRGG-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB CCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2sc3c(c2c1=O)CCC3 2633820 PYUPKZALONAEGF-UHFFFAOYSA-N 467.538 5.106 0 40 JKAB CSc1ccc(Cl)c(C(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c1 2636597 CZXWAKGORRCVCI-KRWDZBQOSA-N 485.989 5.360 0 40 JKAB O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1 2721632 FMQSZAFADFYQCT-UHFFFAOYSA-N 491.034 5.369 0 40 JKAB O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 2721863 HUELPMOSIXWQDZ-UHFFFAOYSA-N 494.377 6.049 0 40 JKAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n1 2725824 FBORICCPWFKEME-UHFFFAOYSA-N 473.023 5.637 0 40 JKAB C[C@@H](c1ccccc1)n1c(-c2cccc(COc3ccccc3Br)c2)n[nH]c1=S 2791932 XVINFJDTGMRLBT-INIZCTEOSA-N 466.404 6.558 0 40 JKAB O=C(Nc1ccc(Cl)cc1)n1ccc(-c2ccc(Oc3ccc(Cl)cc3)cc2Cl)n1 3041599 YKUJKFKBXSGWCK-UHFFFAOYSA-N 458.732 7.383 0 40 JKAB Cc1cc(C2(c3cc(C)n(Cc4ccccc4)c3C)CCCCCC2)c(C)n1Cc1ccccc1 3164432 FQMUSHZJAFWIBI-UHFFFAOYSA-N 464.697 8.260 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2-c2ccccc2)cc1C 3267302 NSBFVBYIVVVCFG-UHFFFAOYSA-N 497.645 6.462 0 40 JKAB O[C@@H]1CCCN(Cn2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(F)c(Cl)c3)c2=S)C1 3277876 KJWIFMROXQOKTF-CQSZACIVSA-N 487.815 5.584 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 3327699 BIARCCORWFPHOC-UHFFFAOYSA-N 474.605 5.993 0 40 JKAB O=C(CNc1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1)NCc1ccco1 3340209 UDZLQWHAEFXHFP-UHFFFAOYSA-N 469.257 5.582 0 40 JKAB COc1ccccc1CNC(=O)c1cccc(NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1 3360275 QTFOTQCHOWYDBJ-UHFFFAOYSA-N 466.603 5.032 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1ccc2c(c1)CCC2 3406038 SXQNHKMDHQGELB-UHFFFAOYSA-N 461.974 5.259 0 40 JKAB CO[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]45C)C[C@@]3(C)CC[C@H]2C1(C)C 5119291 HADVFQOSVABMHT-FZWOSCTBSA-N 456.755 7.794 0 40 JKAB O=c1[nH]c(SCc2nc3ccccc3c(=O)n2-c2c(Cl)cccc2Cl)nc2ccccc12 6446931 MBAPPAPTLXZCCX-UHFFFAOYSA-N 481.364 5.221 0 40 JKAB COc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 8720798 BHTMHSIKKQVCSK-HNNXBMFYSA-N 465.966 5.111 0 40 JKAB Clc1ccc(-c2nc3cc(Cl)c(Cl)cc3n2Cc2ccc(Cl)c(Cl)c2)cn1 8733656 OKMJVIZBAVTFPX-UHFFFAOYSA-N 457.575 7.414 0 40 JKAB COc1ccccc1CNC(=O)Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3cc2oc1=O 8752014 AFKOXCQRJOEONI-UHFFFAOYSA-N 471.484 5.521 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 8832281 RKZVMKMFPYVSJJ-KPKJPENVSA-N 470.750 5.994 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)ccc3O)nc2c1 8835207 KVLQNOKQVMYQIT-UHFFFAOYSA-N 475.570 5.677 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)Nc1cccc(Cl)c1Cl 8861453 HLSGERPKIBVKNW-CYBMUJFWSA-N 465.406 6.469 0 40 JKAB Cc1ccccc1NC(=O)[C@]1(/C=C/c2ccccc2)CC(=O)N1c1ccc(Br)cc1 8876694 BZEHVOILKJCLGX-DACFSCGWSA-N 461.359 5.585 0 40 JKAB biogenic Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1 8896256 ULMKQPGWZZTUMG-XYOKQWHBSA-N 476.631 5.119 0 40 JKAB COc1cccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccc(C(C)(C)C)cc2)c1 9158388 VLXZKVDPLGHAIH-UHFFFAOYSA-N 454.570 5.990 0 40 JKAB CC(C)(C)C(=O)[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 9334729 CEMSFMQVNAQHFL-DOIPELPJSA-N 469.368 5.124 0 40 JKAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2)N(Cc1ccccc1)c1ccccc1 9341597 QXKPJZNMNBKRBV-KNQAVFIVSA-N 466.463 5.983 0 40 JKAB CC(C)[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 9380460 MVFWQTDICKRFFB-QHCPKHFHSA-N 452.385 6.519 0 40 JKAB CCOc1cccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)c1 9383137 REEDIHPWDBDPTD-HSZRJFAPSA-N 460.917 5.294 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C(=O)c3ccc(C(C)(C)C)cc3)c3cccc(C)c3C)cc2c1 9427464 NWLPNRFMSLBUMB-UHFFFAOYSA-N 452.598 6.598 0 40 JKAB COc1ccc([C@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1OC 9449155 UDKHLNOKOYFFPC-IBGZPJMESA-N 487.295 5.163 0 40 JKAB O=C(OCc1nnc(-c2cc3c(s2)CCCC3)o1)c1nccnc1-c1nc2ccccc2s1 9464665 XEUSGIUFIGQPRU-UHFFFAOYSA-N 475.555 5.101 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCCOc3ccc(Cl)cc3C)n2)s1 9591491 OAJOEAJYDKODAZ-UHFFFAOYSA-N 464.012 5.267 0 40 JKAB COc1ccc(-n2c(SCC(=O)NC3CC3)nnc2-c2ccc(C(C)(C)C)cc2)cc1Cl 9632922 TXTVNHASOQFAKQ-UHFFFAOYSA-N 471.026 5.265 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)NCc2ccc(Cl)cc2)n1-c1ccccc1 9645905 MUPXIIWHNOPLDR-UHFFFAOYSA-N 464.978 5.005 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(Nc3cc(C)ccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1 9824679 BCSMPTGFLHPFBD-UHFFFAOYSA-N 494.613 6.202 0 40 JKAB CCOc1ccc(OCCN2C(=O)CS[C@H]2c2cccc(NC(=O)c3ccccc3Cl)c2)cc1 9884159 PXBPUGZBBLBGDL-SANMLTNESA-N 497.016 5.644 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)Cc3csc(-c4ccsc4)n3)c2)c1 9915509 DJTQWBPAABOIDU-UHFFFAOYSA-N 483.640 5.470 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OCc3ccc(Cl)cc3)c2)no1 11614376 NVDAYPKSNLSWHQ-RUZDIDTESA-N 498.922 6.072 0 40 JKAB COc1ccc(Cl)cc1NC1=C(Sc2ccc(C)cc2)C(=O)N(Cc2ccccc2)C1=O 11666825 JYDWAHXOHCFNDU-UHFFFAOYSA-N 464.974 5.642 0 40 JKAB COC(=O)c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C[C@H](c1ccc(Cl)cc1)OC2=O 11690490 JGFFRURRJLDCHG-OAQYLSRUSA-N 470.308 5.487 0 40 JKAB COc1cccc(CNC(=O)Cc2c(C)c3cc4c(-c5ccccc5)c(C)oc4cc3oc2=O)c1 11867424 UJYXQUZOCMWZAU-UHFFFAOYSA-N 467.521 5.691 0 40 JKAB CCOc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)sc2c1 12140918 PQCOOQGVDRMOHB-UHFFFAOYSA-N 468.442 5.118 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O 12319007 XJLCXBJPJKIGQO-PXARDIRTSA-N 474.384 6.412 0 40 JKAB Cn1cnnc1Sc1nc(-c2ccccc2Cl)nc2c1sc(=S)n2-c1ccccc1 12428213 SREHYKLCBUCARN-UHFFFAOYSA-N 469.020 5.812 0 40 JKAB COc1ccc(Nc2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3o2)cc1OC 12545167 XFSWPRHMOHSPRX-UHFFFAOYSA-N 459.911 5.043 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2cccc(O)c2)c2ccccc2)sc2c1CC[C@@H](C)C2 12578026 GSIVOXRKDVKLPL-WAIKUNEKSA-N 493.581 5.292 0 40 JKAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1cccc2ccccc12 12625146 ZDCRDTHANOZOMO-UHFFFAOYSA-N 497.645 6.210 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)c1ncnc2sc3c(c12)CCCCC3 12645659 PGUDCZXVBJOCRI-UHFFFAOYSA-N 466.054 6.112 0 40 JKAB CCc1cccc(CC)c1N(C(C)=O)c1nc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cs1 12809766 LQNDVQNCMMCCNC-UDWIEESQSA-N 451.979 6.099 0 40 JKAB Cc1c(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)sc2cccc(F)c12 13095970 FAGGAROVIFXWKP-UHFFFAOYSA-N 458.864 5.732 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2Br)n[nH]1 13112755 NRSWWNRZDKYKIE-SNVBAGLBSA-N 467.776 5.016 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)c1cnc(Cl)c(Cl)c1)Nc1ccccc1C(F)(F)F 13134843 ZCKTXFYGONKSIK-UHFFFAOYSA-N 472.250 5.281 0 40 JKAB Cc1ccc(NC(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)c(Br)c1 13148947 BRAUEASJVMWBNO-UHFFFAOYSA-N 454.151 5.938 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494786 KMCWVMHDYBVKEV-HHHXNRCGSA-N 484.648 5.790 0 40 JKAB COc1ccc(OC)c(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c1 13498326 JWFCOQYKMJJXFN-MHZLTWQESA-N 492.641 5.450 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccccc3OC)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609984 JORQYZSCRNZYMO-UHFFFAOYSA-N 480.611 5.686 0 40 JKAB CCOC(=O)C1=NN(c2ccccc2)[C@@]2(CCC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1 13799624 IPUIWBQALMPUNX-LJAQVGFWSA-N 498.652 6.598 0 40 JKAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)S(C)(=O)=O)cc1C 14153469 QAHCEAYGOFXLKT-WINOAUBNSA-N 480.674 5.636 0 40 JKAB O=Cc1cn(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(Br)cc12 14257361 IENWXDDUIRCYBW-UHFFFAOYSA-N 491.429 6.323 0 40 JKAB O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc(Br)cc1 14272127 PLIKKFLHJFQEAK-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 14401932 MNBNBMDBTALDMK-UHFFFAOYSA-N 472.994 5.555 0 40 JKAB CCOC(=O)C1CCN([C@@H](c2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 15441012 XXZZIKOYNHEZFJ-VWLOTQADSA-N 476.642 5.982 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OCc1ccccc1 15947064 HVIPCSKWCZXTMF-VWLOTQADSA-N 477.630 5.921 0 40 JKAB COc1ccc(Br)cc1/C=C(/Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O 16035783 CYMVYLLLPOXKSZ-OQLLNIDSSA-N 467.728 5.379 0 40 JKAB CCCCn1c(=O)c(CCC(=O)OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)nc2ccccc21 16044141 PYRDDVZJOXBVKP-UHFFFAOYSA-N 499.611 5.022 0 40 JKAB COc1cccc(CNc2ccc(-c3nc4ccccc4s3)cc2)c1OCc1ccccc1 16228271 RJALWIUADSRFQN-UHFFFAOYSA-N 452.579 7.163 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O 16249964 MLNFAWUZDRTXSE-UHFFFAOYSA-N 479.385 5.499 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(C)cc3s2)cc1Br 16284278 PYXFDVFTFUIBOE-UHFFFAOYSA-N 470.801 5.156 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3c(Cl)cccc3Cl)o2)cc1 16439548 ZWPDXHCAOFHYKS-FOWTUZBSSA-N 455.297 5.976 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 16479622 YMHJGTBLEXTADY-UHFFFAOYSA-N 476.642 5.239 0 40 JKAB Clc1ccccc1[C@H]1CC(c2ccc(I)cc2)=NN1c1ccccc1 16740861 JOXOTCOULDKIDC-OAQYLSRUSA-N 458.730 6.300 0 40 JKAB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1cccc(Cl)c1 16755977 PAFGOHFVXWZTQR-UHFFFAOYSA-N 495.836 5.081 0 40 JKAB COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2ccccn2)c1 16977457 QCXFYLMFRBYKCW-UHFFFAOYSA-N 460.603 5.330 0 40 JKAB O=C(CC[C@H](C(=O)Nc1ccccc1)C(O)(c1ccccc1)c1ccccc1)Nc1ccccc1 17021245 GATAHSFRVCDBOD-HHHXNRCGSA-N 464.565 5.596 0 40 JKAB O=c1c2c3c(sc2[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1)CN(Cc1ccccc1)CC3 19819723 YOWMZIIUDIXUNJ-UHFFFAOYSA-N 474.438 5.975 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)cc1C 20020033 UJEJEGPQJPXMET-UHFFFAOYSA-N 496.482 5.280 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2)cc1 20037242 PNJCZHAVMUWRTM-MHZLTWQESA-N 470.594 5.624 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 20040921 ADDJGVXSSLDALY-UHFFFAOYSA-N 458.580 5.080 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc2)cc1 20317191 XWVURXHGEGAOMH-UFWORHAWSA-N 478.614 5.836 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1 20412540 VWZWAFOPMPHQEZ-UHFFFAOYSA-N 484.811 5.212 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21 20462514 BUCHXEBMBCKPKD-HSZRJFAPSA-N 489.424 5.383 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)c5ccccc5C)cc4s3)cc(=O)n2o1 20583382 VFNWZSDVIRGTRV-UHFFFAOYSA-N 462.556 5.059 0 40 JKAB COc1ccc(-c2cc(OC(=O)c3ccc(C(C)(C)C)cc3)c3c(C)oc(C)c3c(=O)c2)cc1OC 21782895 XVLYAXKRIWFHQP-UHFFFAOYSA-N 486.564 6.611 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)cc1 22563197 KQLJDRSPXJLQBV-VQTJNVASSA-N 456.586 7.539 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(Br)cn3)o2)cc1Cl 22713131 YOFJIXWGFXKVSN-RMKNXTFCSA-N 476.783 5.592 0 40 JKAB COc1cc(NC(=O)c2cccc(OCc3ccccc3)c2)ccc1N1C(=O)c2ccccc2C1=O 22714473 LTIQCSJMXDUVNG-UHFFFAOYSA-N 478.504 5.327 0 40 JKAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)o2)cc1 22886941 NUTBHXVCTTUZMR-UHFFFAOYSA-N 493.485 6.047 0 40 JKAB C[C@H](c1nnc(-c2cccs2)o1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22920263 MVJFQGJMGVIBDS-QGZVFWFLSA-N 466.557 5.545 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CCN(C(=O)c2ccc(Br)cc2)CC1 26399634 ABJRERBHMTWCNF-UHFFFAOYSA-N 490.612 5.900 0 40 JKAB COc1ccc(/C=c2\c(=O)n(-c3ccc(Cl)cc3)c3nnc(-c4ccc(C(C)(C)C)cc4)n23)cc1 27027091 OEZGBUMFLYBVIN-JJIBRWJFSA-N 484.987 5.054 0 40 JKAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1cccc2ccccc12)C[C@H]1CCCO1 27995093 WAQSKMFYFQWJCV-HXUWFJFHSA-N 492.369 5.530 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2cccc(C)c2C)c1 28047283 FVDCJJCGRZWMHQ-UHFFFAOYSA-N 499.640 5.738 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 29392441 FMIMFCRXYXVFTA-CUTDYVBPSA-N 454.695 7.442 0 40 JKAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 30758025 OXKITNFUXXPDCC-LJAQVGFWSA-N 464.609 5.931 0 40 JKAB COC(=O)c1c(C)nc(C(C)(C)C)nc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 32905919 TUWZCUCOQFXXIU-UHFFFAOYSA-N 476.813 5.560 0 40 JKAB Cc1cccc(N2C(=O)/C(=C/c3ccc(OC(F)F)cc3OC(F)F)c3ccccc3C2=O)c1 33502584 ZWRYETFVBFQXBN-UDWIEESQSA-N 471.406 5.925 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1OCc1ccccc1 34762489 QKLKRRZVUXNCSX-UHFFFAOYSA-N 494.307 6.698 0 40 JKAB CCOC(=O)CCn1nc(-c2ccc(OC(F)F)cc2)c(Cl)c1-c1ccc(OC(F)F)cc1 36611263 KSKMROHQZAHASZ-UHFFFAOYSA-N 486.849 6.027 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccncc2)cc1C 36858314 LKGDMJLAKKIYIT-UHFFFAOYSA-N 463.994 5.639 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)/C=C/c4ccccc4)c3)s2)cc1 39749062 KGUXTGPQZFJCLP-XNTDXEJSSA-N 456.527 5.118 0 40 JKAB COc1cccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)[C@@H]2c2ccc(Br)cc2)c1 40485471 RQTDJRPJNFZWAY-QHCPKHFHSA-N 464.359 5.819 0 40 JKAB CC1=C[C@@]2(Nc3cc(-c4ccccc4)cc(Br)c3O2)c2c(C)nn(-c3ccccc3)c2O1 40546256 YKVFNUZTPWIXII-SANMLTNESA-N 486.369 6.564 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 44840157 PESSXMJWZAHSRZ-HXUWFJFHSA-N 479.385 5.590 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1C)c1cccc(C)c1 57488755 BFVBQDGLLZOZSD-UHFFFAOYSA-N 467.591 5.348 0 40 JKAB Fc1ccc([C@@H](c2nnnn2C2CCCCC2)N(Cc2ccc(Cl)cc2)C[C@@H]2CCCO2)cc1 57614183 IVYPRBAHEYHSQN-DQEYMECFSA-N 484.019 5.741 0 40 JKAB Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)ccc2o1 59294321 ADZNYRRMCQYDTF-DTQAZKPQSA-N 479.561 6.590 0 40 JKAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)[C@H](C)Sc3ccccc3Cl)n2)cc1 59368016 GURVUDHEJCRTOH-KGLIPLIRSA-N 460.024 5.780 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985488 PUBVOWPAPYUZKT-XMMPIXPASA-N 478.614 5.196 0 40 JKAB CCOc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 67207887 LMLWMRUGOQAECN-UHFFFAOYSA-N 472.423 5.141 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)cc1Cl 67217398 NSAMMXRPBROUTH-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB CCOc1ccc(-c2noc(-c3cn(-c4ccc(CC)cc4)c(=O)c4ccccc34)n2)cc1OC 67245344 RIIZQLOZXOWMKP-UHFFFAOYSA-N 467.525 5.677 0 40 JKAB BrC1=C(Br)C2C(Br)=C(Br)C1c1ccccc12 68571813 USIDYLPISATUFF-UHFFFAOYSA-N 469.796 5.884 0 40 JKAB OCCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1Cl)C(=S)Nc1ccccc1 71195304 XBWVUYAAZOWDPL-UHFFFAOYSA-N 463.006 5.384 0 40 JKAB CC[C@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1C(=O)OCc1ccccc1 72215282 SEKWYZCTOVIYQE-REWPJTCUSA-N 467.610 6.485 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(OC)ccc2OC)cc1Cl 72332641 STXZBHYXNXAKGU-BKMJKUGQSA-N 464.949 5.998 0 40 JKAB COc1ccc2cc(/C=C3\SC(=O)N=C3Nc3cccc(Br)c3)c(=O)[nH]c2c1 72401890 ZZFCJXJCLXMIFL-IUXPMGMMSA-N 456.321 5.018 0 40 JKAB CC(=O)c1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 89368499 GFTKYLUXIUOPIE-UHFFFAOYSA-N 464.930 5.615 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccccc1Cl 95945185 HXZMDCQROIPWPJ-QHCPKHFHSA-N 490.390 6.590 0 40 JKAB Nc1nnc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)s1 96458269 DUIGSUYGHODUNI-HMSRSJDVSA-N 473.674 5.159 0 40 JKAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCc4c(Cl)cccc4Cl)cc3)C(=O)[C@@H]21 101459726 SGHNGZUXFDJZOI-ZEPOWFQYSA-N 456.325 5.052 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C[C@@H]5c5ccccc5)[C@H]4C3=O)c2)c1 102517785 KCHDVIINTSGJCS-CEISPFGFSA-N 464.565 5.485 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)nnc2-c2cccc(C)c2)cc1 102990433 LNMOSJPRMDYDRX-RBISFHTESA-N 490.673 5.771 0 40 JKAB Brc1cc2c(cc1Br)[C@@H]1O[C@@H]2[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 104228933 NMTADBHECJTOGJ-AUXDGCAESA-N 480.199 6.861 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)Nc1ccc(F)cc1 106686477 AELUPHZAHGGBRU-OYKKKHCWSA-N 485.540 5.656 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1c(Cl)cccc1Cl 214708383 VELFCIWEMQQGLZ-LPYMAVHISA-N 470.377 6.809 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(OC(C)C)cc3)ccc2Cl)c1 216457604 IXPOCFKRACLTPF-UHFFFAOYSA-N 472.994 5.166 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 222627529 KEGQVAIUGQJMCX-SANMLTNESA-N 497.010 5.270 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c1 222969698 VEZGTSCGGDMDRA-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223191266 PPEYNFXVVFAPEH-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223329889 KCVNITLLLVRXAF-OAQYLSRUSA-N 467.462 5.397 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1 223512617 IJASWERAGNDJNG-RPBOFIJWSA-N 456.571 5.308 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 223621853 PGOJKLHXENOGAF-SANMLTNESA-N 497.466 6.011 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc(C)c3C)ccc2Cl)c1C 223922424 MGEPRSMNYGLCPY-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 223978707 SCYAPXRPYCGXTG-DEOSSOPVSA-N 456.652 5.042 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC1CCCC1 224011863 YQJRHFWMZITSOY-SFHVURJKSA-N 491.459 5.972 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 224101999 AIZMMPLMPZUZEZ-MHZLTWQESA-N 492.660 5.534 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224197044 RXDWFYUJAQTPDQ-MHZLTWQESA-N 456.630 5.482 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)c1 224233115 ZLWYCVDCBYWPJI-KAYWLYCHSA-N 452.627 6.034 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 224327970 NUZRIPICPBVHNX-UIOOFZCWSA-N 453.615 5.624 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)NC2CCCC2)cc1 224443318 IGCFEBPGGBXNLO-VWLOTQADSA-N 489.487 6.355 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224729689 GKEZQVAQHUGJJN-DEOSSOPVSA-N 473.057 5.596 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 224738776 ZKUISATTXBDPIN-SANMLTNESA-N 460.643 5.334 0 40 JKAB Cc1ccc(CN(C(=O)CCc2cccc3ccccc23)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224844209 OGVTZSOAKRYZMR-WJOKGBTCSA-N 492.663 6.246 0 40 JKAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c1 224878697 OUPSKFBLJWJXTA-PKTZIBPZSA-N 490.972 5.107 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)c1 224932126 XHDSEGBPGADLLJ-OAQYLSRUSA-N 468.663 5.103 0 40 JKAB COc1cccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@@H](C)C(=O)NC2CCCCC2)c1 224953322 QAHNTUQYXGLBHZ-NRFANRHFSA-N 480.649 5.238 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)cc2)S(C)(=O)=O)c1 224957254 MUHSHTHXEKZEHG-UHFFFAOYSA-N 477.630 5.204 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 224982759 LQMUDGPKCDRSCR-RUZDIDTESA-N 466.984 5.186 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 225283913 IPXJJNYXRUBZBP-CVEARBPZSA-N 453.435 5.418 0 40 JKAB Cc1cccc(-n2c(SCc3cccc(Cl)c3)nc3c(-c4ccccc4)c[nH]c3c2=O)c1 225541813 XLUCDZBJSNNGGK-UHFFFAOYSA-N 457.986 6.635 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 225615512 KUKARKVLJABKNX-CVDCTZTESA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 225694839 JPWCRSXXDRXAGL-BTYIYWSLSA-N 453.385 5.397 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 225747763 CGEQDWBSRQFMHT-MBSDFSHPSA-N 493.475 6.218 0 40 JKAB CC(C)Oc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)Cc3ccccc3C2)c2ccccc12 225945573 BYVZQTUBGAWEIZ-UHFFFAOYSA-N 465.549 6.031 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cccc(Cl)c2)Cc2ccc(F)c(F)c2)C1 257257317 KPALYENDKHTMDQ-JWQCQUIFSA-N 486.946 5.002 0 40 JKAB CC(C)CCC[C@]1(C)Oc2cc(O)ccc2[C@H]2OC[C@]3(C[C@@H]21)CN(C(=O)OC(C)(C)C)CCO3 257272763 NDTJBOYGQKFSAL-NQOWKFHGSA-N 475.626 5.453 0 40 JKAB O=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Br)cc2)nc1CCc1cccc(F)c1 257277727 NZDLQCZAFJRCTP-OAQYLSRUSA-N 470.342 5.203 0 40 JKAB CC(C)=CCC[C@@]1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21 257284074 PBDQYQGRHKPCGM-KBGRTBIMSA-N 471.638 6.385 0 40 JKAB CC(C)CN1C(=O)C2(CCN(C(=O)c3nccc4ccccc34)CC2)C[C@H]1Cc1cccc(F)c1 257307863 TUKQGLPSIDOMAY-XMMPIXPASA-N 473.592 5.096 0 40 JKAB O=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(=O)N1CCCCCC1 408577322 YMADXERAJDYMGZ-UHFFFAOYSA-N 461.425 5.337 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)Nc1cccc(Cl)c1 408635742 IBIBAONLNPSOSN-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3)cc2)c1 408639234 FGEHEMBUJRTNFD-INIZCTEOSA-N 455.341 6.086 0 40 JKAB Cc1c(Br)ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)c1C 408640287 ILKXVFNADSDJGC-LBPRGKRZSA-N 456.167 5.364 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1 408665523 MIJWAXIBLIISNJ-QRJOEMBSSA-N 465.590 5.717 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccccc3C)n2)cc1Cl 408696498 AGWYXUDXQFCUBH-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408697355 GOSATWULEYGQFE-UHFFFAOYSA-N 493.781 7.300 0 40 JKAB CSc1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408704307 LPOVCFPEDUDDFU-DEOSSOPVSA-N 469.031 6.088 0 40 JKAB O=C(NCCSc1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704794 SYAAGQVTOQSHAW-VWLOTQADSA-N 483.058 5.636 0 40 JKAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C(=O)Oc4c(ccc5ccccc45)C3=C[C@H](c3ccccc3)[C@H]2C1=O 408733662 ZHBRYBCNTKJFGA-MUUFRUSVSA-N 485.539 5.670 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C)cc3)sc2c1 408736767 HHERZYJNYZZVNR-DEOSSOPVSA-N 473.598 6.161 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(C)C 408809267 REXLRGSWMSLUSB-KCVGCKCHSA-N 493.693 7.174 0 40 JKAB C[C@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O 408813724 UYEOOUKUMJBLFP-JGHMOANSSA-N 487.601 6.699 0 40 JKAB O=C1S/C(=C\c2ccc(Br)s2)C(=O)N1Cc1ccc(Br)cc1 408872372 MAOZMRWILAYEJH-GHXNOFRVSA-N 459.184 5.510 0 40 JKAB O=C(Oc1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3c4ccccc4C[C@H]32)cc1)c1ccccc1 409000474 YVUFYWXZVYYNMM-PVHODMMVSA-N 461.517 6.075 0 40 JKAB CC(C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C1=O 409022603 CGLIIAUVQSHDJH-VCHYOVAHSA-N 497.329 5.454 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O 409103071 AFYRECDEJPWWPM-VXLYETTFSA-N 480.369 5.560 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409150343 BOCDBUBLDUOLQQ-UHFFFAOYSA-N 473.042 6.001 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1F 409162741 ZLBMTHMOSDIIJY-DEOSSOPVSA-N 499.991 6.264 0 40 JKAB Cc1c(OCc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)ccc2ccccc12 409352360 ZRXLPZGQSQKMHR-UHFFFAOYSA-N 470.957 5.379 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1C 409365027 XCPZSMQCCMJMCU-YSMPRRRNSA-N 495.604 5.981 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)C2CCCCC2)c(C)c1 409367421 XVCZGSOPEIYCER-UHFFFAOYSA-N 493.467 5.336 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)c1 409378920 SGQVMMATBWXZRT-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cc(Cl)ccc2Cl)cc1 409407784 HRKYRTCHXLKLPV-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB CN1CCCCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562485 WUJMCJRXLWIZNY-GGAORHGYSA-N 475.416 5.692 0 40 JKAB CC(=O)N1CCCCCCCN(CC(=O)N2CCCC[C@@H]2Cc2ccccc2)Cc2ccccc21 643576292 ZWIUHNGQGHFVDM-MUUNZHRXSA-N 475.677 5.429 0 40 JKAB O=C1NC[C@H](Cc2ccccc2)N1C(=O)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 1772715186 RUGMDDUNPIEDEI-GOTSBHOMSA-N 497.820 5.592 0 40 JKAB O=C(O)c1ccc([C@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1-c1cccc(Cl)c1 2037873350 CFBKDYIXIWPCAV-OAQYLSRUSA-N 455.341 5.660 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)cc2)cc1 648688 KAKNDVPIZDMACO-UHFFFAOYSA-N 486.597 5.074 0 40 JKAB Cc1c(Br)ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3)n2C)c1C 687594 GHUWJIWWEXMGPP-OAHLLOKOSA-N 475.412 5.065 0 40 JKAB COc1ccc2cc(CN(Cc3ccccc3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 879623 RTFWXCGACRXZGR-IBGZPJMESA-N 457.599 5.175 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccc(C)cc2)cc1 921369 UDNYHSLJCSCNKT-SANMLTNESA-N 472.589 5.021 0 40 JKAB COc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1 925236 VCLRUYCGKHCZFY-UHFFFAOYSA-N 491.592 5.375 0 40 JKAB O=S(=O)(Nc1ccc(Oc2ccc(Br)cc2)cc1)c1ccc2ccccc2c1 991945 ZQLZVSRWWPRWKL-UHFFFAOYSA-N 454.345 6.195 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)C(=O)NCc3ccccc3)cc2c1 1327253 YLQPDHHKWLFWPX-UHFFFAOYSA-N 499.611 5.062 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327661 NHPFVRPYJINIJJ-UHFFFAOYSA-N 467.978 5.876 0 40 JKAB Cc1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)c1 1332078 JKTJFKXZCLJTBT-DEOSSOPVSA-N 458.468 5.090 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccc(C)cc3)cc2C)nnc1-c1cccs1 1342527 UTUMFWKMGKEWRO-UHFFFAOYSA-N 491.642 5.626 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccccc1Cl 1353313 UGCPHXSQONOLEH-FQEVSTJZSA-N 452.986 5.008 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4cccc(Cl)c4)ccc3c2=O)c1 1904824 VFQVYRJREMZLPM-UHFFFAOYSA-N 474.818 6.785 0 40 JKAB CCc1cc2c(C)cc(=O)oc2cc1OC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 2132891 SATWUJIEGYTQCN-XMMPIXPASA-N 485.536 5.107 0 40 JKAB biogenic CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)[C@H](C)CC)c12 2148675 WXMGRRDQNZMHPV-BCHFMIIMSA-N 499.629 5.051 0 40 JKAB biogenic Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2-c2ccc(C)cc2)cc1 2228596 FTGFJFSOAFKQLJ-UHFFFAOYSA-N 493.032 6.156 0 40 JKAB CCOc1ccc(-n2c(N)c(C(=O)Nc3cc(C)ccc3C)c3nc4ccccc4nc32)cc1 2240363 FNWAVKLWQCDANQ-UHFFFAOYSA-N 451.530 5.424 0 40 JKAB COc1ccc(-c2nnc(Nc3ccc4c(c3)ncn4-c3ccc(C)cc3)c3ccccc23)cc1 2296735 TYAZLHONVDTNKS-UHFFFAOYSA-N 457.537 6.696 0 40 JKAB CC(C)c1cccc(OCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 2301297 XQCGCPAGLGOEKW-UHFFFAOYSA-N 461.005 7.090 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccc(C)cc1 2354061 YBPZDFKOURGOKZ-UHFFFAOYSA-N 462.644 5.830 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc(Br)c1)N1C(=N2)C(O)=Nc2ccccc21 2359982 DAUZLFAYVXDNFY-JOCHJYFZSA-N 484.357 6.184 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)cc1 2411357 BBEHAYRHLKLJNG-DEOSSOPVSA-N 459.929 5.551 0 40 JKAB Fc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1 2427370 OOVJLDBCCMSDSC-GOTSBHOMSA-N 475.321 5.392 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)ccc1OCCC(C)C 2428500 MEYNNALSSGMPQD-RXFWQSSRSA-N 491.584 5.259 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc(F)cc1 2442171 VRBOSIMEARUFIS-UHFFFAOYSA-N 472.929 5.022 0 40 JKAB CCOc1ccc(-c2nnc3c4cc5c(cc4n(Cc4ccccc4OC)cc2-3)OCCO5)cc1 2693404 FKHRFRQNDGSPDY-UHFFFAOYSA-N 467.525 5.430 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Cl)cc2)nc1C 2704416 LHAWIYGXDJDISC-GOSISDBHSA-N 480.929 5.138 0 40 JKAB Cc1cccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2cccc(C)c2O3)c1C 2713401 OSVYRJCNCUOSDI-UHFFFAOYSA-N 485.584 6.635 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)Nc1cccc(F)c1 2720930 JKXNISZLVJUGKO-UHFFFAOYSA-N 478.936 5.390 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2ncnc3c2oc2ccccc23)sc2c1CCC2 2722800 ZOWJMKOOPZQAHA-GFCCVEGCSA-N 467.572 5.222 0 40 JKAB Cn1c(SCC(=O)N(Cc2ccccc2)c2ccccc2)nnc1-c1ccc(Br)cc1 2793189 LXWOCLFSAWGAGI-UHFFFAOYSA-N 493.430 5.570 0 40 JKAB COc1ccc(CCNc2nc(SCc3ccccc3Cl)nc3ccccc23)cc1OC 2948787 MPAPBHTZQHWCDR-UHFFFAOYSA-N 466.006 6.247 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)Nc2ccccc2OC(F)F)nc2ccccc2c1=O 3221409 RIXGDJHKLZFJCT-UHFFFAOYSA-N 495.551 5.841 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(C)cc3)cc12 3221629 PAYLQGCWZPHUTA-UHFFFAOYSA-N 477.538 5.262 0 40 JKAB O=C1N[C@](c2ccccc2)(C(F)(F)F)C(c2nc3ccccc3s2)=C2Sc3ccccc3N12 3226853 RKTXZNBBNLRMQW-QHCPKHFHSA-N 481.524 6.758 0 40 JKAB Fc1ccc(-c2nnc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccccc23)cc1 3238867 GJMUEBLRFKXJAP-UHFFFAOYSA-N 452.455 5.781 0 40 JKAB COc1ccc(/C=C2/N=C(SCc3cccc(C)c3)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 3364689 PVEBPVISSYHJES-OEAKJJBVSA-N 479.001 6.343 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)c3ccc(Cl)s3)N(c3cccc(OC)c3)C2=O)cc1 3378682 TWEHCGXXGMXPFX-XDHOZWIPSA-N 499.013 5.779 0 40 JKAB CCCOc1ccc(C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1 3655434 BYZAIABYYZZNQA-UHFFFAOYSA-N 478.342 6.467 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1 4124980 JOWUQCSBSNHUJT-UHFFFAOYSA-N 490.032 5.029 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCCC2(CCCCC2)C1 6149608 NVXQFGVFWZOOHJ-QHCPKHFHSA-N 462.642 5.104 0 40 JKAB Cc1cccc(-c2noc(CN(C(=O)c3c(-c4ccccc4Cl)noc3C)C(C)C)n2)c1 6577482 TVQJCNVRHJCBHJ-UHFFFAOYSA-N 450.926 5.713 0 40 JKAB Cc1cccc(NC(=O)c2cc(-c3cccs3)nc3c(C)cc(Br)cc23)c1C 8384128 BHXXWUJKMUKPHS-UHFFFAOYSA-N 451.389 6.903 0 40 JKAB Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccc(SCC(=O)Nc3ccccc3)o2)cc1 8427658 VOUMDJZMJWGNHZ-UHFFFAOYSA-N 483.637 6.653 0 40 JKAB COc1cc(CNc2ccc(N3CCCCC3)cc2)cc(Br)c1OCc1ccc(F)cc1 8442397 LOBCVZJVEDHDHM-UHFFFAOYSA-N 499.424 6.778 0 40 JKAB CCCCc1ccc(-c2c(C)sc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2C(=O)OC)cc1 8454416 SONMHVSLMIORIL-UHFFFAOYSA-N 479.686 7.398 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(C)c(F)c2)on1 8587276 BOOQILISPDFZAY-UHFFFAOYSA-N 450.491 5.947 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C1=O 8722272 FVQWKJIQANKNAA-NKHHQPSRSA-N 489.571 5.711 0 40 JKAB C[C@H]1C[C@@H](C)CN2c3ccccc3CC3(C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)[C@@H]12 8768145 PNEXRBJLDIFDPO-YZIHRLCOSA-N 479.580 5.280 0 40 JKAB Cc1ccc(CN2CC(=O)N3C[C@@H](c4ccc(C)cc4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8789225 ZPZLRNAOFAHFGE-NGQVCNFZSA-N 463.581 5.016 0 40 JKAB biogenic C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810312 WZQVGOLPLZFFQE-MRXNPFEDSA-N 460.958 5.031 0 40 JKAB CCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)cc1 8810527 RHUKVHXUJFICNN-UHFFFAOYSA-N 467.349 5.748 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(C)cc2C)CC1=O 8871298 MCXOVUYDRHBZNF-QFIPXVFZSA-N 469.585 5.651 0 40 JKAB COc1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccc(OC)cc4)nc3C)nn2)cc1 8875769 FZDSEBLRLQDTSJ-UHFFFAOYSA-N 478.599 5.324 0 40 JKAB COc1cc(NC(=O)c2c(-n3cccc3)sc(C)c2C)c(OC)cc1NC(=O)c1ccccc1 8881004 INVLFGYPUJECCM-UHFFFAOYSA-N 475.570 5.677 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4c(F)c(F)c(OC)c(F)c4F)cc3n2)cc1Cl 8900326 MLKCNLIPRLELAU-UHFFFAOYSA-N 494.832 5.208 0 40 JKAB Cc1ccccc1CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CC(C)(C)OC3 8915103 WWTJIJOMLBAMHA-UHFFFAOYSA-N 483.662 7.359 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc(N3CCCCC3)n2C[C@@H]2CCCO2)c2ccccc2)cc1 9058081 CMFVLHNJHICERB-BJKOFHAPSA-N 491.661 5.228 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccccc4F)cc3O)nc(N)nc2C(F)(F)F)cc1 9130301 IDPJEFDVVOZCTK-UHFFFAOYSA-N 485.437 5.844 0 40 JKAB biogenic CCOc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3-c3ccc(F)cc3)n2)cc1 9185119 AJULAPPATACHPF-UHFFFAOYSA-N 473.533 5.814 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4Cc5ccccc5CN4[C@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1 9191523 IHCCNYSQNVISOB-ZYQDXHPFSA-N 487.397 5.045 0 40 JKAB Oc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 9260849 QQDPUFWGUNTZHO-XMMPIXPASA-N 482.996 7.073 0 40 JKAB Cc1cc2nc(Nc3nc(CSc4nc5ccccc5s4)cc(=O)[nH]3)nc(C)c2cc1C 9319645 HDTFCKZIMMPOSA-UHFFFAOYSA-N 460.588 5.284 0 40 JKAB CCCCOc1ccc(C(=O)NCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc1 9369261 QPFLDMILQUACAE-UHFFFAOYSA-N 450.486 5.058 0 40 JKAB Cc1nc(Cc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)cs1 9384816 JIYTXFSGBDHAEI-UHFFFAOYSA-N 452.586 5.347 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccccc2Cl)n1CCc1ccccc1 9413348 KCSNHLDYBWHSCG-UHFFFAOYSA-N 493.057 5.891 0 40 JKAB CCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cccc(Cl)c3Cl)c2c1 9445964 GSWCCBITZHJACL-UHFFFAOYSA-N 455.772 7.677 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@H](C)Sc2nc3ccccc3s2)c(Br)c1 9491352 GRQATJSPRXJFGB-JTQLQIEISA-N 486.254 6.249 0 40 JKAB CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1cc(OC)cc(OC)c1 9518334 GBUFQIQJWYYWFG-UHFFFAOYSA-N 460.486 5.353 0 40 JKAB COc1ccc(-c2csc3nc(C)nc(Sc4nnc(NC5CC5)s4)c23)cc1OC 9576103 LFAPMCFWUNBUOW-UHFFFAOYSA-N 457.606 5.261 0 40 JKAB COc1cccc([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)c1 9679170 PSVOCUQRIGPZJP-DEOSSOPVSA-N 474.358 5.906 0 40 JKAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccccc1F 9694903 GVALLZYHGQEAJI-UHFFFAOYSA-N 496.391 5.198 0 40 JKAB Cc1c(-c2ccccc2)sc2ncnc(N(C)CC(=O)Nc3c(Cl)cccc3Cl)c12 9813409 CIOBLRJEBUPKCG-UHFFFAOYSA-N 457.386 6.048 0 40 JKAB CC(=O)NCc1ccc(C(=O)CSc2nc(C)nc3sc(-c4ccccc4)cc23)s1 9872370 UQLVPTGLNZRJEF-UHFFFAOYSA-N 453.614 5.339 0 40 JKAB Cc1cc(C(=O)[C@@H](C)Sc2nnc(Cc3cccs3)n2C2CC2)c(C)n1Cc1ccco1 9884479 IWLFGHYHMAEGDC-QGZVFWFLSA-N 466.632 5.688 0 40 JKAB CCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(CC)cc(Br)c4o3)cc2)cc1 10119735 WHQHDXFHBCWSBJ-UHFFFAOYSA-N 479.374 6.861 0 40 JKAB COc1cc(CNCCCn2ccnc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 10314138 XBDBOMVMONKUQL-UHFFFAOYSA-N 499.236 5.720 0 40 JKAB O=C(Nc1ccccc1)c1oc2ccccc2c1NC(=O)c1nn(-c2cccc(Cl)c2)ccc1=O 12111645 WRTQFIDFZHSUJK-UHFFFAOYSA-N 484.899 5.137 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1 12311855 KHOSLZNMUOVRGJ-UDNSYERLSA-N 472.585 5.133 0 40 JKAB Oc1cc(CSc2c(Cl)cccc2Cl)nc(SCc2cccc(C(F)(F)F)c2)n1 12338661 YOTNPRGIMLUAQL-UHFFFAOYSA-N 477.360 7.092 0 40 JKAB COc1ccc(C2=NO[C@H]([C@@](C)(O)CC[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)O)C2)cc1 12402429 GCMAYKSXNKXCQZ-ZLFAUDTGSA-N 457.655 5.713 0 40 JKAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1 12565681 MFJUXPBSHQIEPB-IBGZPJMESA-N 462.575 5.109 0 40 JKAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)O[C@@H](C(=O)c1ccc(C)cc1)c1ccc(C)cc1 12566526 YNUZXZNMGRFIQU-XNMGPUDCSA-N 489.637 5.631 0 40 JKAB COc1cc2c(c(OC)c1OC)-c1ccc(NCCC3=CCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2 12653860 SJJAEULOLHMOQX-QHCPKHFHSA-N 492.616 5.165 0 40 JKAB biogenic O=C([C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1)N1CCCCC1 12695861 VWIWLYWGVSOEHV-INIZCTEOSA-N 454.905 5.247 0 40 JKAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccoc2C)n1Cc1ccccc1 12789746 SGUAXEATLBHUME-QUCCMNQESA-N 474.630 6.528 0 40 JKAB O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(CSc2nc3ccccc3s2)cc1 12907291 YFCRKBNSOFWGQU-UHFFFAOYSA-N 452.508 5.711 0 40 JKAB CC(=O)Nc1c(C)cc(C)c(C(=O)CSc2nc3sc(-c4ccccc4)cc3c(=O)n2C)c1C 13002396 BEZXJDCDZZWJPT-UHFFFAOYSA-N 491.638 5.521 0 40 JKAB C[C@@H](NC(=O)c1ccco1)C(=O)NC[C@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 13003955 KOASLHAMOAKJAL-HYBUGGRVSA-N 477.564 5.495 0 40 JKAB CCOc1ccc(CN(C)Cn2nc(-c3ccccc3Cl)n(C3CCCC3)c2=S)cc1 13073732 ATFZGNRBCMEQAF-UHFFFAOYSA-N 457.043 6.338 0 40 JKAB O=C(COC(=O)CCCSc1nc2ccccc2s1)Nc1ccc(C(F)(F)F)cc1 13110121 BXTLHNCEULZWCX-UHFFFAOYSA-N 454.495 5.369 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3C3CC3)S[C@@H]2C(=O)c2ccc(C3CCCCC3)cc2)cc1 13145862 KFUVNEKDXHLNEZ-ZCYQVOJMSA-N 474.630 5.854 0 40 JKAB Cn1cnnc1Sc1nc(/C=C/c2ccc(Br)cc2)nc2sc3c(c12)CCCC3 13146099 CGPMSLMCYFERTG-DHZHZOJOSA-N 484.448 5.783 0 40 JKAB COc1ccc2[nH]c(C)c(CCN(Cc3cccnc3)C(=S)Nc3ccccc3OC)c2c1 13283396 DMYVMKXOSRPERD-UHFFFAOYSA-N 460.603 5.330 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498442 JEBAJEOORQMBGZ-NDEPHWFRSA-N 498.675 5.982 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCCC3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 13499097 RWAXRGZUYFNZSC-SANMLTNESA-N 488.636 5.305 0 40 JKAB CCOc1ccc2nc(Cl)c(CN(CCc3ccc(OC)cc3)C(=O)c3cccc(F)c3)cc2c1 13562008 QQLMAMBPEJLYPN-UHFFFAOYSA-N 492.978 6.320 0 40 JKAB Cc1ccsc1-c1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc1-c1sccc1C 13566483 MNSOLSKFSSLUKO-UHFFFAOYSA-N 494.623 5.251 0 40 JKAB COc1cc(-c2c(Nc3ccccc3)oc3c2c(=O)n(C)c2ccccc32)cc(OC)c1OC 13592591 RXZIUIUZZFZORA-UHFFFAOYSA-N 456.498 5.721 0 40 JKAB Cc1c(CC(=O)NCCc2c[nH]c3ccc(F)cc23)c(=O)oc2cc3oc4c(c3cc12)CCCC4 13592935 XPKQHLOCHKUMTN-UHFFFAOYSA-N 472.516 5.248 0 40 JKAB Brc1ccc(-c2nnc(CN3CCC[C@@H](c4nc5ccccc5s4)C3)o2)s1 14124665 CKRLEHLQSYWVDX-GFCCVEGCSA-N 461.410 5.550 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)cc2)cc1 14154513 GNSAYCVPOWZYBE-QFIPXVFZSA-N 480.633 7.031 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 14243544 JXSVIVRDWWRQRT-LBWJMHIJSA-N 488.709 5.033 0 40 JKAB biogenic,in-vitro Cc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1C 14269164 KODPRVQQDAWKNY-UHFFFAOYSA-N 457.599 6.040 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)NCc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 14274452 YVNYJPPTRGAZMI-UHFFFAOYSA-N 489.597 5.440 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cccc2c(Cl)cccc12 14274668 HJKJHYADXBGPSK-UHFFFAOYSA-N 475.932 6.567 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)cc3n2)cc1 14278459 DGDHIIBUGJAUDG-UHFFFAOYSA-N 491.378 7.110 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(C(C)C)cc3)CC2)cc1 14291229 FTFAZDUJVSVBRM-UHFFFAOYSA-N 476.020 5.987 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N[C@@H]3CCCc4ccccc43)[nH]c2-c2ccc(C)cc2)cc1 14359897 YYCZYCBEZHKRFB-RUZDIDTESA-N 467.638 6.646 0 40 JKAB O=C(Nc1s/c(=N\c2ccccc2)n(C[C@H]2CCCO2)c1-c1cccs1)c1ccco1 15227822 OHMGKRFRKFHNND-HNHDZATFSA-N 451.573 5.535 0 40 JKAB Cc1cccc(/C=C2\SC(=O)N(CCC(=O)Nc3nc(-c4ccc(F)cc4)cs3)C2=O)c1 15910436 WOVITDMUEWDFEZ-UNOMPAQXSA-N 467.547 5.323 0 40 JKAB CCN(CC)CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(C)cc1)CC[C@H](C(C)(C)C)C2 15946076 PVSVSKMOPLOEHD-SFHVURJKSA-N 455.668 5.740 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(Br)cc1 16525153 HEMRCEFCYQSDFC-UHFFFAOYSA-N 451.349 5.119 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1N[C@@H](NC(=O)c1ccccc1)C(=O)c1cccs1 16735285 FCUKMCQZVYAYAG-HSZRJFAPSA-N 490.606 5.704 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2c(-c3ccc(C)cc3)csc2c1=O 16846194 KYRXJWQQBMMEPQ-UHFFFAOYSA-N 477.655 6.109 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc4c(cc2Br)OCO4)N3)C1 17085913 XQDHJLRVTCYWLP-YPMLDQLKSA-N 463.397 5.244 0 40 JKAB CCOc1ccc([C@@H](c2c(NC(=O)c3ccc(OC)cc3)sc(C)c2C)N2CCOCC2)cc1 19880857 HEOCUVBRLWLYCR-VWLOTQADSA-N 480.630 5.446 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@H]1CCCc2ccccc21)c1ccc(Cl)cc1 20014305 LHVSFCVQCYFFLR-QHCPKHFHSA-N 499.032 5.046 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2cccc(C)c2)cc1 20110788 IUALXHWWLDDSSL-SANMLTNESA-N 464.631 5.402 0 40 JKAB O=C(OC1CCCCC1)c1ccc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 20412188 OEAAHJFYZQOGQD-UHFFFAOYSA-N 458.341 6.995 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)c4cccc(OCc5ccccc5)c4)cc3n2)cc1 20610516 IAHJUNNVRCVKAT-UHFFFAOYSA-N 462.553 6.375 0 40 JKAB Cc1ccc(C)c(N2CCN(C(=O)c3[nH]c4ccc(C)cc4c3NC(=O)c3ccc(F)cc3)CC2)c1 21362066 IEYUYDSEDXVWRH-UHFFFAOYSA-N 484.575 5.447 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)ccc3o2)cc1 21596095 QDSQSSSWSGBYJH-UHFFFAOYSA-N 465.347 6.362 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2cc(Cl)ccc2C)cc1 22277613 WRUJGAVXARPQPF-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 22427994 PCZGUSGOOTWBPK-SANMLTNESA-N 494.657 5.411 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22431865 IFZRYEIERIWNHK-DEOSSOPVSA-N 485.049 5.728 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1cccc2c(Br)cccc12 22752576 KHEKAQGNTDJQSM-UHFFFAOYSA-N 493.813 7.785 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cccc5c(Br)cccc45)cc3)nc2c1 22820260 OJGKEEXZWFXYID-KRWDZBQOSA-N 499.408 8.176 0 40 JKAB Cn1cc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)c(-c2ccc3c(c2)OCCCO3)n1 23989366 CQQCFGAJDLCVKW-GHRIWEEISA-N 461.543 5.264 0 40 JKAB CCCCc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 24981422 FMQVQZFPNQOORP-UHFFFAOYSA-N 491.440 6.318 0 40 JKAB O=C(NC1CCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)CC1)c1ccc(F)cc1 25217850 JJZUQHSGTNSMLO-UHFFFAOYSA-N 487.506 5.321 0 40 JKAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cn(-c2ccccc2)nc1-c1cccs1 25395504 MPOLSOCHFITWIS-UHFFFAOYSA-N 467.579 6.229 0 40 JKAB O=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1ccccc1I 32127357 KPFOMOWKMSNOLQ-UHFFFAOYSA-N 490.300 6.505 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccc(C(F)(F)F)cc21 32708175 SGFTYPKXTUNMFA-UHFFFAOYSA-N 450.486 5.154 0 40 JKAB Cc1ccc(C)c(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)c1 33026388 AJGNLWWPNCUYKT-UHFFFAOYSA-N 464.978 5.901 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 33499268 WQZBBAVVNYGCSQ-UBPAWECISA-N 472.588 7.042 0 40 JKAB COC(=O)[C@H]1[C@H]2C=C[C@H]([C@@H]3C4=C(C)[C@@H](c5ccccc5)[C@@H](c5ccccc5)C(C)=C4[C@@H]23)[C@H]1C(=O)OC 34707477 ZWUYJPKIGUDCJA-XVKWMQIISA-N 480.604 5.841 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N(C)[C@H](C)c2ccccc2)n1C1CCCCC1 39972318 RPYKDHWXBXDHDI-LJQANCHMSA-N 464.635 5.771 0 40 JKAB O=C1CSC(N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@H]3[C@@H]2c2ccc(Cl)cc2)=N1 51329682 NMRUTKPFVSXXCK-SKXMAYPPSA-N 456.398 6.219 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1Cl 57327856 UTNJLWKHUAUBFN-UHFFFAOYSA-N 487.368 5.010 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641825 OWVSPIJPVJDNAF-VWLOTQADSA-N 472.637 5.348 0 40 JKAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2ccc(Cl)c(Cl)c2)C4)cc1 61997738 HSPYECHSPXBCJM-UHFFFAOYSA-N 468.336 6.128 0 40 JKAB biogenic Cc1ccc(C)c(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nc3ccsc3c2=O)c1 67217076 CWYSCAZFQLDTIV-UHFFFAOYSA-N 490.437 6.102 0 40 JKAB O=C(Cn1cnc2ccc(Cl)cc2c1=O)N(Cc1ccccc1)c1ccc(Br)cc1 67225580 HLVHBUVXLWYAFY-UHFFFAOYSA-N 482.765 5.046 0 40 JKAB CCOC(=O)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)cc1 67295283 ASXOHTAFSCYLDH-QQTULTPQSA-N 498.358 5.313 0 40 JKAB Cc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@H](c3cccc4nccnc34)C2)cc1 72314592 BSIBTZIWXITZCV-VWLOTQADSA-N 451.599 5.207 0 40 JKAB COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 95947953 WYJNUXGOSSQZNI-UHFFFAOYSA-N 479.101 5.584 0 40 JKAB O=C(c1ccc(Br)cc1)[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN12 101154664 WVBGAIOARMSIFR-REWPJTCUSA-N 467.750 5.855 0 40 JKAB COc1cc(CN2CC(O)=C(c3nc(-c4ccc(Cl)cc4)cs3)C2=N)cc(OC)c1OC 102727371 VEDQBENVRGRMTG-UHFFFAOYSA-N 471.966 5.251 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)o1 107635383 QGAQEJFXQLNKNV-CIAFOILYSA-N 483.929 5.535 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118923141 HWVAWHHNNDOXDU-XQUGMKHWSA-N 470.782 8.986 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2ccccc2Br)C1=O 215048887 BRUQYRURVFLZBF-FYJGNVAPSA-N 468.372 6.238 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c2ccccc2)cc1 216259885 DRIGTDFPHZEJHW-AREMUKBSSA-N 491.012 5.969 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)NC(C)C)cc1 222792762 MHBHJMQYIVNSHG-QHCPKHFHSA-N 463.449 5.820 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 222798081 HKGPWQFXTSUYHL-NRFANRHFSA-N 451.394 5.013 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 222812057 TZYRPUXVPCMKOU-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 223080253 MHFOVFYRMJWSEU-RBUKOAKNSA-N 459.030 5.348 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 223127716 SEZUEKUGEPIUQP-SANMLTNESA-N 460.643 5.004 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 223188599 BUJPHRYPTRMGLS-QGZVFWFLSA-N 451.007 5.046 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 223226399 HCXSSQLKXCMBSW-QFIPXVFZSA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 223311423 SVRBLWRNOLEOIL-RPLLCQBOSA-N 472.629 5.237 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223409418 VLAVIVKQLONVLD-XMMPIXPASA-N 489.830 6.443 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)c2ccc(C)c(C)c2)cc1 223556361 HHDSGWNWFXEJDX-UHFFFAOYSA-N 499.636 5.432 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c2ccccc2O1 223597123 OJYNXJDTUGWGOO-VWLOTQADSA-N 492.641 5.389 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)cc1 223696554 BZXXPZFDEVMMLG-WXVAWEFUSA-N 460.593 5.231 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 223728810 KFVZEOJCYAQWHB-VWLOTQADSA-N 499.438 5.457 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 223793821 CJTDEVFYPWNOPX-LJQANCHMSA-N 459.055 5.358 0 40 JKAB Cc1cccc(CN(C(=O)CCCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223806799 UHJMSHSEIPIMBY-FQEVSTJZSA-N 473.082 5.997 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 223947073 VXTZLGOAKJECHI-QHCPKHFHSA-N 477.070 5.306 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 223984456 OBHILWTWIHVMSO-DQEYMECFSA-N 471.561 5.147 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 223992780 HTYIAYPSAVEJPF-ZBLYBZFDSA-N 493.047 5.446 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1Cl 224047942 ZGBVAJVAHSPOJA-GOTSBHOMSA-N 485.053 5.494 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 224251245 OVVWKAIVXUVDBA-DQEYMECFSA-N 460.002 6.789 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224264502 CZUUUVJGOUZTHG-FQEVSTJZSA-N 457.058 5.760 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 224289602 KCYJFIIONZKFJY-VWLOTQADSA-N 479.020 5.274 0 40 JKAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccc(C)c(C)c1 224296961 MBIRCGBNEAOBEY-JXMROGBWSA-N 470.613 5.362 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 224312399 FCLVABKOKMQQOU-HXUWFJFHSA-N 453.435 5.170 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224413604 XSVSGLQFEMTLDA-IBGZPJMESA-N 479.448 5.487 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 224530744 FWEKODZXFRIGAB-DEOSSOPVSA-N 489.081 5.697 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(Br)cs1 224859712 QUSLSSIPLHVAEF-DLBZAZTESA-N 466.813 5.442 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 224876084 GZRMZDFNKLOMQX-FQEVSTJZSA-N 469.384 5.091 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)Nc1ccc(I)cc1 224885617 PPVICZQSEXYFES-UHFFFAOYSA-N 497.130 5.280 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)Nc1ccccc1Sc1ccccc1 224890036 ZUVWNFFKVJKBKF-UHFFFAOYSA-N 479.399 6.827 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c1 224916404 XQMGRXCYSIQCPB-RPBOFIJWSA-N 486.572 5.284 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 224921311 HOYNAXUIUWWPCW-XMMPIXPASA-N 499.438 5.537 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224962380 LQPDKWLGBIZHGT-MUUNZHRXSA-N 488.603 5.212 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)c1cc(Cl)ccc1OCc1ccccc1 224988418 SSBHUPWRHPKOHU-UHFFFAOYSA-N 468.003 6.315 0 40 JKAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225052862 RIMRGXBQOSYTQY-UIOOFZCWSA-N 497.624 5.045 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 225178483 AWCSQSNNLYIQLP-RUZDIDTESA-N 471.041 5.755 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(C)c1 225247612 WXGWCVFPQAJYEL-XMMPIXPASA-N 475.460 6.101 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 225265424 JOGKOHOEABXUPW-RUZDIDTESA-N 489.487 6.491 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 225393089 ZYGRJURSOIRZKC-HHHXNRCGSA-N 493.047 5.448 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 225529336 MGDJJDZUCKOOJB-XXBNENTESA-N 461.071 5.853 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 225594929 WDDZPVMCKYGEJI-AREMUKBSSA-N 472.629 5.057 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 225643829 UTUGANAHCFCEFK-HTAPYJJXSA-N 465.034 5.434 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225741618 QNCVIHBUTUWDET-HHHXNRCGSA-N 472.629 5.095 0 40 JKAB CSc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c1 225799671 KOBQPRIMZBDOOJ-UHFFFAOYSA-N 477.032 5.287 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12 229679003 GYIOORMMYFZKSI-GYPIRZFJSA-N 496.566 5.668 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(F)c3F)ccc2O1 257291401 QGUCUDAXBLIJPY-MHZLTWQESA-N 499.941 5.210 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CCCN(C(=O)c3cccc(F)c3)C2)ccc1Cl 257309698 UCALPSSXLZNQCI-HHHXNRCGSA-N 487.015 5.492 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCCCC3)C2)cc1 257342739 ZPYJHXNQRWAYMT-SSEXGKCCSA-N 494.651 5.827 0 40 JKAB CC(=O)O[C@@]12CC=C3[C@H](CC[C@]4(C)[C@H]3CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC[C@@H](O)C2 257348034 AUEDSGKDLXAPEH-WOPYRFHUSA-N 456.711 7.096 0 40 JKAB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@]12C 257373529 AAJIHHYEPHRIET-HANOKCIFSA-N 456.711 6.629 0 40 JKAB endogenous,in-man CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cccn3-c3ccc(Br)cc3)N21 260752868 AEPHQIHAUTZEIC-HBGVWJBISA-N 453.409 5.614 0 40 JKAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NC1CCCCCCC1 408563727 OMNBFPLFOFHIIL-UHFFFAOYSA-N 469.434 5.418 0 40 JKAB O=C(O)c1cc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccccc2)ccc1N1CCOCC1 408570111 ZBNJDYMFJXEFSL-UHFFFAOYSA-N 485.367 5.375 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl 408595924 WDKKLEFDOKVFAN-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccc(C)c(C)c4)CC3=O)cc2)c1 408638561 RWHXQASWKOKUIZ-XMMPIXPASA-N 499.607 6.307 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 408648737 YWDSKYWHVUQYEF-UHFFFAOYSA-N 496.947 5.350 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2cccc(C)c2)cc1 408696168 XDHXXQPEQKBQTN-UHFFFAOYSA-N 476.536 6.296 0 40 JKAB Cc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2cccc(C)c2C)n1 408698356 MUISBFGIAQSJPW-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1 408699373 TXBVVJDFEHNYGQ-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cc(Cl)c(Cl)cc1Cl 408704105 XOYMEAWEPFFMKD-UHFFFAOYSA-N 477.797 5.082 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)cc2s1)c1ccc(Cl)cc1 408748497 AZFDXHMSZPLWQL-MFRYECHYSA-N 499.013 5.386 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccccc3OCc3ccc4c(c3)OCO4)S2)cc1 408778336 DUWSZEPDAIZFJN-QARYAGPDSA-N 460.555 5.156 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)cc3)S2)cc1 408778886 ZCLDJIQIKDFORI-GJFKPFFXSA-N 450.991 6.081 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(C)C 408800659 QKJPCRQXZXNHGJ-AXDSHTBVSA-N 479.666 6.784 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccc(Cl)cc2)cc1 408922000 NTYZPMVDDQJPIH-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB CCCN(Cc1ccccc1)C(=O)c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 408973910 CNYQDLXQMJPIBW-UHFFFAOYSA-N 455.539 5.149 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1)c1ccc2ccccc2c1 408980230 FDZZERQWYRBZNN-CWGXUGAXSA-N 496.613 5.736 0 40 JKAB CCOc1ccc(C2=N/C(=C/c3ccc(OCc4c(F)cccc4Cl)c(OCC)c3)C(=O)O2)cc1 409009037 RMNMWJYWSJVXFD-OEAKJJBVSA-N 495.934 6.200 0 40 JKAB CCOc1ccccc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409026098 GBYKVGRUEQGLEP-UHFFFAOYSA-N 476.957 5.020 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2F)c2ccccc21 409110125 RTHXOSXBCHSIAX-HMAPJEAMSA-N 480.377 6.710 0 40 JKAB CCCc1sc2nc(SCc3ccc4ccccc4c3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409118941 RJWGMIWXLDQHHA-UHFFFAOYSA-N 484.690 7.770 0 40 JKAB CCOC(=O)c1c(-n2c(C)cc([C@H]3NN=C(c4ccccc4)S3)c2C)sc2c1CCCC2 409160666 HPPJYKNFDLFWLB-QHCPKHFHSA-N 465.644 5.908 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 409173720 QRAUVQZWKDJQHD-MUUNZHRXSA-N 490.694 5.475 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2)cc1Cl 409258217 XAWMGFINKPTKNX-UHFFFAOYSA-N 472.972 7.070 0 40 JKAB CCn1c(SCc2ccc(C)cc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl 409341410 ALCOHRUELXVICG-NRFANRHFSA-N 457.043 6.069 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O 409346022 MJRQFIQQGOLVDI-VCHYOVAHSA-N 480.767 5.420 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccccc2C(F)(F)F)cc1OC 409369896 HFMUTOGLRCJZRU-UHFFFAOYSA-N 479.236 5.360 0 40 JKAB COc1ccccc1Nc1cc(Nc2ccccc2OC)n(S(=O)(=O)c2ccc(Cl)cc2)n1 575442923 JRYNEADUADOGGD-UHFFFAOYSA-N 484.965 5.278 0 40 JKAB CCOc1cccc2c1OCCCCCN(C(=O)Cc1ccccc1)CCN(Cc1ccccc1)C2 643550984 OTNBGFZRURTFTE-UHFFFAOYSA-N 486.656 5.722 0 40 JKAB O=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1cccc(C(F)(F)F)c1)CCOCCO2 643583036 IACDINZQWBALMW-UHFFFAOYSA-N 485.502 5.406 0 40 JKAB CC1(C)COCCC[C@H]2CN(C3CCCC3)CC[C@H]2CC(=O)N(CC2CCC(F)(F)CC2)C[C@@H]1O 1534613464 ULIBHVIDVFVBOE-LSQMVHIFSA-N 498.699 5.109 0 40 JKAB O=C(N[C@@H]1CCCN(c2ccccc2Cl)C1=O)c1ccc(OCc2cccc(F)c2)c(Cl)c1 1615055162 HJGLTDYVUXAOGH-OAQYLSRUSA-N 487.358 5.637 0 40 JKAB CCn1cc(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 1775966949 VNOFICNZXHYAQK-UHFFFAOYSA-N 483.012 5.356 0 40 JKAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1cccc(OC2CCCC2)c1 684895 WOEHIEIQBXJCPI-XMMPIXPASA-N 462.575 5.416 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 878764 XIDGNUVZAOKXBI-UHFFFAOYSA-N 461.587 5.536 0 40 JKAB COc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C(C)C)cc2)cc1 921800 MOVYCVYBTDSMCX-HHHXNRCGSA-N 486.616 5.446 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccc(F)cc3)cc2c1 1335602 PYIQTOHKMYAMIE-UHFFFAOYSA-N 473.548 5.651 0 40 JKAB Cc1cccc(Cn2cnc3c(NS(=O)(=O)c4cccc(Cl)c4Cl)c(C)c(C)cc32)c1 1388536 OGKOIQBBYSVDKG-UHFFFAOYSA-N 474.413 6.117 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccccc1Br 1864130 HPKQTECNHUMLGQ-UHFFFAOYSA-N 472.330 5.195 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)c3)nc2c1 1868045 ZNCCNGUFUTXYOY-CSKARUKUSA-N 467.352 7.025 0 40 JKAB CCCCc1nnc(NC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)s1 1904327 KVXPBQQOIRNNRK-UKTHLTGXSA-N 457.983 5.774 0 40 JKAB Cc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 2061085 TYMUUWSYBHKOKX-RPWUZVMVSA-N 461.352 6.106 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(I)ccc2Cl)sc2c1CCCC2 2062232 OCNSRTDFPLONLG-UHFFFAOYSA-N 489.762 5.314 0 40 JKAB Cc1c(OC(=O)CCCNC(=O)OCc2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12 2092760 GOKSJLSDUOJMKF-UHFFFAOYSA-N 471.509 5.380 0 40 JKAB biogenic c1ccc(-c2cc(-c3c(-c4ccccc4)cn4c3sc3ccccc34)c(-c3ccccc3)nn2)cc1 2184604 PUNJCFOKWVKTHQ-UHFFFAOYSA-N 479.608 8.612 0 40 JKAB Cc1ccc(-c2cn3c(C(=O)Nc4cccc(C)c4)c(-c4ccccc4)c4c3n2CCCC4)cc1 2225315 FSUYGRCZTFVUSE-UHFFFAOYSA-N 459.593 7.280 0 40 JKAB Cc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)n(Cc4ccco4)c3ncn2n1 2240396 ODIROZFSTDFOHL-UHFFFAOYSA-N 481.559 7.030 0 40 JKAB COc1ccc(OC)c([C@@H](Nc2ccccc2)[P@@](=O)(OC(C)C)c2ccc(N(C)C)cc2)c1 2373665 AMLIVZGNDRQPCJ-UBOZLPQGSA-N 468.534 5.909 0 40 JKAB CCCOc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)c1 2417400 GGHPKPBMKYYQLR-IBGZPJMESA-N 497.370 5.551 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)cc1OC 2425215 OHUQBOOQCOJCRM-DEOSSOPVSA-N 493.918 5.391 0 40 JKAB Cc1nn(-c2ccccc2C(F)(F)F)c2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)c12 2649262 FSZQTWYBCVIQHZ-UHFFFAOYSA-N 461.818 7.148 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccc(N(C)C(=O)C(C)(C)C)cc1 2659849 IYSJDWPKSFWYCQ-UHFFFAOYSA-N 494.613 5.618 0 40 JKAB COc1ccc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccc(F)cc2)CCCN5CCC4)cc1 2686904 OGKMQQYTWVHQBD-OVXWJCGASA-N 483.543 5.764 0 40 JKAB CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)COc1cccc2ccccc12 3013221 OOHIVCSYIYCUOV-UHFFFAOYSA-N 493.675 7.419 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(Br)o4)cc3)sc2c1 3217134 FEUSUMOGHXMVBM-UHFFFAOYSA-N 471.332 5.423 0 40 JKAB O=C(CSc1nnc(-c2c(Cl)sc3ccccc23)n1-c1ccccc1)c1cccs1 3230664 KLMYRANPGVXTAO-UHFFFAOYSA-N 468.028 6.839 0 40 JKAB CC(C)(C)c1ccc(OCc2ccc(C(=O)c3c(-c4ccc(Cl)cc4)cc4ccccn34)cc2)cc1 3242463 XPQASVQFPNIZES-UHFFFAOYSA-N 494.034 8.367 0 40 JKAB CCc1c(C)sc2nc(SCc3ccc(C(C)(C)C)cc3)n(-c3ccc(OC)cc3C)c(=O)c12 3279449 HVIGQRLIBOVPEJ-UHFFFAOYSA-N 492.710 7.225 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)/C=C/c3ccc(OC(F)F)c(OC)c3)cc2)cc1 3295385 QLHIVRVXTSQIAA-REZTVBANSA-N 481.539 7.428 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccc(F)cc2)C(=O)c2ccccc2)cc1 3326626 XBCYWJXZUXABMV-UHFFFAOYSA-N 491.566 6.530 0 40 JKAB O=C(Nc1ccc(C2(c3ccc(NC(=O)c4ccco4)cc3)CCCCC2)cc1)c1ccco1 3329381 NZHZEINXPDFRKY-UHFFFAOYSA-N 454.526 6.627 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1 3355346 GICYQTIZTFIJMI-UHFFFAOYSA-N 496.972 5.076 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)CCCSc3nc4ccccc4s3)n2)c1 3398911 ORCVPAUWOHXMHR-UHFFFAOYSA-N 471.629 5.948 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccccc1C(F)(F)F 3491052 GJWIMFGYLDKDRO-UHFFFAOYSA-N 469.488 5.194 0 40 JKAB O=Cc1cn(CCCCCCCCCCCCn2cc(C=O)c3ccccc32)c2ccccc12 5741831 ISCYKAGOPIKQFI-UHFFFAOYSA-N 456.630 7.822 0 40 JKAB Cc1cc(C)c2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1 6301356 OSNQSINNHQFBIJ-UHFFFAOYSA-N 481.017 5.232 0 40 JKAB O=C(O/C(=C\c1nccn1Cc1ccccc1Br)c1ccc(F)cc1)c1ccc(F)cc1 6446053 KAZCEEMIWTWSRV-HAHDFKILSA-N 495.323 6.327 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nc(-c4ccccc4)nc4ccccc34)n2)cc1 7060346 BIANVDQVCFNIKE-UHFFFAOYSA-N 484.606 6.160 0 40 JKAB CCCC[C@@H](C(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8432601 IJZQTFPZNGBCLN-MJSQZNGASA-N 482.555 5.215 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)COc3ccccc3F)cc2s1 8673867 DPIZCZPKOOHBIY-UHFFFAOYSA-N 481.574 5.492 0 40 JKAB aggregator O[C@]1(C(F)(F)C(F)F)CC(c2ccc3ccccc3c2)=NN1c1nc(-c2ccccc2)cs1 8750737 QKYQQWXKNQZTFN-QHCPKHFHSA-N 471.479 6.167 0 40 JKAB Cc1cccc(OCCCn2c([C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)nc3ccccc32)c1 8752919 AMKZIESUJKLZDY-HXUWFJFHSA-N 493.529 6.353 0 40 JKAB O=C1C[C@H](c2nc3ccccc3n2CCCCOc2ccccc2Cl)CN1c1ccc(F)cc1 8756050 HVHGHFATEJLXCF-IBGZPJMESA-N 477.967 6.209 0 40 JKAB COc1ccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccc(F)cc4)[C@@H](c4ccc(F)cc4)N23)cc1 8771919 CMQVEZVDOCKTPO-KGCZUWRASA-N 498.598 7.953 0 40 JKAB COC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 8833310 CSDOYXPCEFVWSL-VQHVLOKHSA-N 475.353 5.566 0 40 JKAB Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1-c1ccc(OCc2ccccc2)cc1 8855445 IWIGXCQUKWPNDX-UHFFFAOYSA-N 450.365 6.623 0 40 JKAB COc1cc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(OC)cc1Cl 9059461 XYEYGUHMPDRNLF-GFCCVEGCSA-N 497.926 5.952 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(-c2ccccn2)nc2ccccc12 9090947 NGYBVUYDBFJWSM-UHFFFAOYSA-N 486.597 5.032 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)NCCc1ccc(Cl)cc1 9095206 RFDPENXFJIBTRO-MHZLTWQESA-N 471.988 5.424 0 40 JKAB Cc1ccc([C@H]2C(=O)N(c3c(C)cccc3C)CC(=O)N2c2ccc(Br)cc2)o1 9130125 YOKRKNLMOICLDB-QFIPXVFZSA-N 453.336 5.088 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@@H]1Sc2nnc(-c3ccccc3)n2NC12CCCCC2 9189609 NGZPPPCJGYYAIW-SFHVURJKSA-N 473.524 5.323 0 40 JKAB biogenic Cc1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]5[C@]6(C)CCC[C@@](C)(C(=O)O)[C@@H]6CC[C@]5(C=C4C(C)C)[C@@H]3C2=O)c1 9234460 MRRXYEYSIFOGFP-KLIFUALLSA-N 489.656 6.010 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238117 ANXFHTSIHLNHHC-WOJBJXKFSA-N 465.941 5.135 0 40 JKAB Cc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)c1C 9238132 HVNFBUJDVSBNHO-YADHBBJMSA-N 476.005 5.613 0 40 JKAB Cc1c(NC(=O)c2cc(I)ccc2Cl)cccc1-c1nc2ccccc2[nH]1 9246262 DZZGDWVHUJTPTN-UHFFFAOYSA-N 487.728 6.049 0 40 JKAB COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(-c2ccccc2)cc1 9343949 WKRLRULASDEVPD-UHFFFAOYSA-N 462.505 6.613 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)c1 9347937 MDSDSCAWMXDPDQ-FQEVSTJZSA-N 471.727 6.206 0 40 JKAB CC(=O)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 9359253 ZHIGVMDVLHQGDB-MEWSVHOLSA-N 486.930 5.041 0 40 JKAB Cc1cc(=O)c(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)nn1-c1ccccc1C(F)(F)F 9365768 QIUVBNWUAMEXHV-INIZCTEOSA-N 498.530 5.189 0 40 JKAB CC(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(Br)cc1 9390968 FZYMEBCJOHCLJM-UHFFFAOYSA-N 489.483 5.363 0 40 JKAB CCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)c1 9409122 LJVZREBLJXFCME-SANMLTNESA-N 463.578 5.322 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)sc2c1 9424771 SZVKIKMMQDVVEX-INIZCTEOSA-N 468.427 5.346 0 40 JKAB COc1ccc(-n2c(SC/C=C(\C)Cl)nc3ccc(I)cc3c2=O)cc1 9432108 DAJDMCWMCVZTJD-FMIVXFBMSA-N 498.773 5.234 0 40 JKAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3nc(Cl)ccc3Cl)c2C)cc1 9464497 LUNVMMGAGHAZBS-UHFFFAOYSA-N 461.345 5.098 0 40 JKAB Cc1nc2ccc(NC(=O)c3ccccc3SCC(=O)N3CCc4ccccc43)cc2s1 9508852 AJJYFPCQLPDVMO-UHFFFAOYSA-N 459.596 5.538 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1 9570963 OFMKOZKHOGSNDU-UHFFFAOYSA-N 492.004 5.201 0 40 JKAB Cc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)s1 9599871 CMVAUMGQXKPFLV-UHFFFAOYSA-N 453.376 5.136 0 40 JKAB CCc1ccc(-c2n[nH]c(S[C@H](C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3)n2)cc1 9603177 DGOHPXCCCWXULQ-QHCPKHFHSA-N 456.571 5.709 0 40 JKAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nnc(-c3ccccc3)o2)nc1C 9634973 ZLENZWGULVVVIK-UHFFFAOYSA-N 494.598 5.004 0 40 JKAB CS(=O)(=O)c1ccc(-c2csc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)n2)cc1 9666002 SKJAAPPCNXVLSE-JOCHJYFZSA-N 480.636 5.686 0 40 JKAB C[C@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)c1nnc(-c2cccs2)o1 9729198 YYHHPFBWSDYEKG-CVEARBPZSA-N 484.626 5.918 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(C3CC3)n2Cc2ccccc2)c2ccccc2)c1 9815556 PODBMDJQNGEKMF-RUZDIDTESA-N 468.626 6.293 0 40 JKAB COc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc4c(c3)OCCO4)c2c1 9847396 YIXPSXFYJUZROM-UHFFFAOYSA-N 482.945 5.244 0 40 JKAB CC(C)Cc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nc2s1 9858753 IVRLHHJGSSNKRM-UHFFFAOYSA-N 490.629 5.478 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12)Nc1ccccc1 9934486 DODOWGMURLVTGP-GDLZYMKVSA-N 457.533 6.019 0 40 JKAB COc1ccc(-n2c(S[C@H](C(=O)NC3CC3)c3ccccc3)nnc2-c2ccccc2)cc1OC 9952555 JIGSRUNAQLKPMT-DEOSSOPVSA-N 486.597 5.064 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nc2scc(-c3ccccc3)c2c(=O)n1C 10614754 IFVAJIANOQAESE-ZWKOTPCHSA-N 477.655 5.280 0 40 JKAB O=C(O)c1cc(/C=C/c2ccc(-c3ccc(Br)cc3)o2)nc2ccc(Br)cc12 11692878 WIQDTPBLPHVGCZ-VOTSOKGWSA-N 499.158 6.888 0 40 JKAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCC[C@H](c2nnc3ccccn23)C1 12391960 KLYHWLCBJIWLGU-IBGZPJMESA-N 467.960 5.618 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)Cc1c[nH]c2ccccc12 12475405 OCCXZQFHOJGQEE-GDLZYMKVSA-N 483.612 5.831 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 12523939 CQSQVKAFVQICJQ-MRXNPFEDSA-N 456.530 5.452 0 40 JKAB Cc1oc2cc(OCC(=O)N[C@H]3CCCC[C@H]3C)ccc2c(=O)c1Oc1ccc(-c2ccccc2)cc1 12529221 WGNKYKJHUFSDGZ-HRFSGMKKSA-N 497.591 6.634 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)cc12 12533618 XNDROVLUKYRLMB-LNLRXKMFSA-N 468.066 6.443 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)c2ccc(C3CCCCC3)cc2)s1 12565460 BCNRYRYCWPQRRS-UHFFFAOYSA-N 453.633 6.703 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2cccc(OCc3ccccc3)c2)n2ncnc2N1 12572368 GJFAMFUFFDZKQL-RUZDIDTESA-N 451.530 5.093 0 40 JKAB Cc1ccc(-c2csc3nc(CSc4nnc(-c5c[nH]c6ccccc56)o4)[nH]c(=O)c23)s1 12848218 LAUQJQSXTZSCDO-UHFFFAOYSA-N 477.596 5.845 0 40 JKAB COc1ccc(C(=O)N[C@@H](C(=O)Nc2nc3ccc(SC(F)F)cc3s2)C(C)C)cc1 12852068 BSGUZLZSFASISY-QGZVFWFLSA-N 465.547 5.013 0 40 JKAB CCN(CC(=O)Nc1c(F)cccc1F)Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1 12858961 GRIUDFZVKRAIHU-UHFFFAOYSA-N 488.947 5.044 0 40 JKAB COc1cccc([C@@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@@H]2C(=O)Nc2ccccc2)c1 12861676 DOZSVQCGVUCPOT-VXKWHMMOSA-N 474.607 5.400 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1 12883412 XABKOXDVEBQMHS-UHFFFAOYSA-N 497.300 6.515 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccnn1Cc1cccc(Cl)c1Cl 12944661 UURDEUKEFCKPKZ-FQEVSTJZSA-N 455.345 5.141 0 40 JKAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1cc(-c2ccccc2)nn1-c1ccccc1 13100605 NTQMXCNYYABNRE-UHFFFAOYSA-N 485.897 5.448 0 40 JKAB COc1ccc(C)cc1-n1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cccs1 13148545 WCOAUUOPEKEFJJ-UHFFFAOYSA-N 476.652 6.729 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499307 PHYANLDWQYOMGA-MUUNZHRXSA-N 492.627 5.415 0 40 JKAB CCOC(=O)CCC(=O)Nc1cc2nc(C)n(Cc3ccc(-c4cccc(C(C)=O)c4)cc3)c2nc1C 13500059 TWRKBXBPFPLJBJ-UHFFFAOYSA-N 498.583 5.248 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500985 KVHJCBFFQDNHJU-SANMLTNESA-N 496.615 5.050 0 40 JKAB CC(C)N1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 13635353 QFOCMVDHSJSCDT-MUUNZHRXSA-N 456.590 5.067 0 40 JKAB C[C@@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13668056 APHZJYHQZUWIFP-CYBMUJFWSA-N 491.868 5.588 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@@H]2C(=O)N1c1ccccc1 13777171 KPTSLMXGOYHPKY-KCHLEUMXSA-N 476.532 5.317 0 40 JKAB COc1cc(C(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc(Br)c1OCc1ccccc1 14125066 YLYRVTIVQVQDOK-UHFFFAOYSA-N 497.389 5.056 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14274801 XGIVMGYSXWIOKI-UHFFFAOYSA-N 494.831 6.634 0 40 JKAB Cc1cccc(-n2c(SCC(=O)C34CC5CC(CC(C5)C3)C4)nnc2-c2c[nH]c3ccccc23)c1 14359480 QQMKQYFGCNSABH-UHFFFAOYSA-N 482.653 6.602 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2cc(Cl)cc(Cl)c2)cc1 14410891 GMXZBWUHWUSZEN-UHFFFAOYSA-N 485.339 5.414 0 40 JKAB COc1cc2c(cc1NC(=O)[C@H](C)SCc1nc3sc(C)c(C)c3c(=O)[nH]1)oc1ccccc12 15081004 SHDAAGNLPHPQRR-AWEZNQCLSA-N 493.610 5.770 0 40 JKAB O=C(c1ccco1)N1CCN(c2ccc3cccc(OCc4ccc(Cl)c(Cl)c4)c3n2)CC1 15390727 LYCGDYWVLPUHNN-UHFFFAOYSA-N 482.367 5.676 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H]([C@H](C)CC)C(=O)N12)C(=O)Nc1ccc(C)c(Cl)c1 15783597 ITIRPIZGHMECJG-PUCZYUMASA-N 483.037 5.804 0 40 JKAB CN(CCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(Cl)c(Cl)c1 16188546 BCPJYUCHRRTTME-UHFFFAOYSA-N 464.180 5.928 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1C(F)(F)F 16194471 NLYJTOVLVLMWBS-UHFFFAOYSA-N 453.052 5.491 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)C(Cl)(Cl)Cl)c3)nc2c1 16610942 NLXOOOHWGCXYKT-LLVKDONJSA-N 470.809 6.192 0 40 JKAB CCOc1cc(CNCc2ccccc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16688587 QFTMQAUAPAHGKY-UHFFFAOYSA-N 485.238 7.568 0 40 JKAB COc1cc(C=C(C#N)S(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(C(C)(C)C)cc1 16739890 ZFOWIWNPHLAORU-UHFFFAOYSA-N 475.610 6.219 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(C)c(C)c3)CC2=O)cc1 16902786 VMWXXEZOAYWQBU-ZCYQVOJMSA-N 483.612 5.176 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)Nc1ccc(Cl)cc1 17201026 PANVKCJNXURAEP-UHFFFAOYSA-N 495.391 5.905 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 19946377 RTGJTXHJQPEKFN-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1 20150948 JDWSHLICJQOBLO-FMIVXFBMSA-N 468.336 6.966 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccc(C(C)C)cc2)cc1 20235298 DBBJBPDNBNUVDV-UHFFFAOYSA-N 482.671 5.222 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(F)cc3)nc3sc4c(c3c2=O)CCN(C)C4)cc1 20332217 SACJCERWXLUZPZ-UHFFFAOYSA-N 481.618 5.265 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nc2c1 20353322 YSJULTZMABXMIB-SFHVURJKSA-N 485.653 7.433 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2)cc1 20451064 FLXOWGKZCRLGBZ-HHHXNRCGSA-N 476.642 5.388 0 40 JKAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(SCC(=O)c5ccccc5)ncnc4c23)CO1 20462458 ZOMJTVMHWMYUCK-UHFFFAOYSA-N 490.654 5.666 0 40 JKAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(SC)cc2)cc1 20970251 BZZSNRXILHFNCI-DEOSSOPVSA-N 456.571 5.694 0 40 JKAB CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccc5ccccc45)cc3)nc2s1 21016773 UDQQDPAGCYWQBK-UHFFFAOYSA-N 498.564 5.037 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(C)c(Cl)c5)o4)ccc3o2)c1 21579362 PMUSZRFGQGFRRJ-UHFFFAOYSA-N 458.901 6.978 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1cccc(Cl)c1 21937294 YORUWESRUVNNMD-FCHUYYIVSA-N 489.000 5.822 0 40 JKAB C=Cc1ccc(Cn2nc(-c3ccc(OC)cc3OC)cc2-c2ccc(OC)cc2OC)cc1 22562821 ILMHONKRXHYQCX-UHFFFAOYSA-N 456.542 5.943 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)cc4)cc3n2)cc1 22572975 NCPYUQQCHBVLJR-UHFFFAOYSA-N 463.969 5.246 0 40 JKAB C[C@H]1C[C@@H](c2ccc3ccccc3c2)NCCN[C@H](c2ccc3ccccc3c2)C[C@@H](C)NCCN1 22595782 RJXXRYZDGHULIV-UVCGIMRYSA-N 480.700 5.705 0 40 JKAB COc1ccc(-c2noc(CCCCCNC(=O)c3sc(NC(=O)C(C)(C)C)cc3C)n2)cc1 25966001 LKFDYTYHLQHBOE-UHFFFAOYSA-N 484.622 5.243 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1cccc(OCc2ccccc2)c1 26124449 WNZYPMQNXJPRFD-UHFFFAOYSA-N 468.944 6.214 0 40 JKAB O=c1/c(=C\c2ccc(-c3ccccc3Cl)o2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 27023488 SFGUGNXCERIQIB-JJIBRWJFSA-N 480.976 6.551 0 40 JKAB Cc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3ccccc3n2)cc1Cl 33026581 LJRSSKLYJUNRKJ-UHFFFAOYSA-N 450.951 5.593 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1 33668890 PHJVAEFZDMGENB-UHFFFAOYSA-N 458.798 5.382 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccc(Cl)cc3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 35240018 OZPXLQCGSWXTNW-GOSISDBHSA-N 481.061 7.366 0 40 JKAB Cc1nc(-c2cccc(NC(=O)Cc3csc(SCC(=O)Nc4ccc(F)cc4)n3)c2)cs1 36709216 RAJRQZPTWCMPGW-UHFFFAOYSA-N 498.630 5.626 0 40 JKAB COCc1nn2c(ncc3c(=O)n([C@@H]4CCC[C@@H](C)[C@H]4C)ccc32)c1-c1ccc(Cl)cc1 40397803 YMBRWFYKKFJGLL-WHSLLNHNSA-N 450.970 5.508 0 40 JKAB Cc1noc(-c2ccc(Cl)cc2)c1C(=O)Nc1nnc(SC/C=C/c2ccccc2)s1 41154691 PORRZBLKMYAADX-VMPITWQZSA-N 468.991 6.213 0 40 JKAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)c2ccc(Oc3ccccc3)cc2)C1=O 43765721 MADKVTBUOZYCKF-NDEPHWFRSA-N 450.494 5.282 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccccc1 44946817 WQJCWYGIIKSJRA-HHHXNRCGSA-N 458.026 7.460 0 40 JKAB C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 44947707 RJCTVHXNMFGSJF-KRWDZBQOSA-N 467.034 7.009 0 40 JKAB CCN(Cc1ccccc1)[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)c1nnnn1C1CCCCC1 57584880 AXMIBUFBXAGSQB-AREMUKBSSA-N 470.621 5.248 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640705 YWTQSWNJYOJRBQ-SANMLTNESA-N 486.620 5.100 0 40 JKAB CCOC(=O)c1sc(NC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C)c(C(=O)OCC)c1C 58023015 OUPAGKDHYQBMHD-CQSZACIVSA-N 469.563 5.042 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc5nsnc5c4)ccc3Cl)oc2c1 59294426 LLBURPQSTDMRPI-UHFFFAOYSA-N 479.974 5.588 0 40 JKAB O=C(CSc1nc2ccccc2s1)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1 59459227 CUHOEPOHHJZVQY-UHFFFAOYSA-N 486.669 5.008 0 40 JKAB CCOc1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 67207883 PBGWKUUQZCMBLW-UHFFFAOYSA-N 472.423 5.141 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1 67216548 JWZHJGBHWAVIFC-UHFFFAOYSA-N 495.935 5.850 0 40 JKAB COc1cccc(-c2c(S(=O)(=O)c3ccc(OC)c(Cl)c3)cnc3ccc(F)cc23)c1 71328626 OLBICYMENYMVHL-UHFFFAOYSA-N 457.910 5.544 0 40 JKAB COc1ccc(CSc2nnc(SCC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)s2)cc1 102382834 VWAIANGPKCDAOO-ZHRRBRCNSA-N 463.694 5.358 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(N(C)C)cc1 102675374 HWSHRYFTGHYBCB-ITAYHLRKSA-N 472.610 5.891 0 40 JKAB COc1ccc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(O)=C32)c(OC)c1OC 102739874 OZJUJEIBZTYYJG-RBZFPXEDSA-N 482.924 5.378 0 40 JKAB CC(C)[C@H](C)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CC2 104400122 FQYAGAUSDPSAAO-FJSNCCPHSA-N 462.977 5.693 0 40 JKAB CCOc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccc(Br)cc2)C1=O 106722801 YESAEBFAMWHPKB-YVLHZVERSA-N 497.208 5.847 0 40 JKAB Clc1ccc(COc2ccc3ccccc3c2CNc2ccc(Cl)cc2Cl)c(Cl)c1 106971420 SEXXTNWDKGYYKW-UHFFFAOYSA-N 477.218 8.645 0 40 JKAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 135927305 OTRMFXSWOBENJI-FDFHNCONSA-N 486.877 5.718 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2F)C(=O)N1Cc1ccc(Cl)cc1Cl 214445598 VEFJKAUONVKEMW-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(Cl)c1 222685692 JMQKFNXMVRFCGW-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)ccc21 222733678 QFIRGBSQKMNVAJ-UHFFFAOYSA-N 476.642 5.254 0 40 JKAB C[C@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 222910451 LIAZTLSQBKZLPJ-IBGZPJMESA-N 483.033 5.292 0 40 JKAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C)C(=O)NCCC2=CCCCC2)cc1 222953925 GYBDEJLJOLTSKB-FQEVSTJZSA-N 485.024 5.151 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 223061107 CJFCZNMBWXMJSN-MSOLQXFVSA-N 465.421 5.484 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223127679 ILZYCKYPONUTRQ-SANMLTNESA-N 463.021 5.439 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 223226607 IWUPITCTESOVJD-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 223285475 AOPVEPGOWDMRFP-GOSISDBHSA-N 481.489 5.869 0 40 JKAB CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223404950 WDXLRYGWYBHGKQ-HSZRJFAPSA-N 475.803 6.053 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)o1 223476916 AGPOZDWQUIMSEO-BJKOFHAPSA-N 460.990 5.871 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 223496974 HPZSKSABXPUPFP-FQEVSTJZSA-N 467.462 5.808 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)cc(C)c1 223686291 INRBMTJMVUPZRP-FIPFOOKPSA-N 490.619 5.376 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 223857571 DVWIXARJYYUZCI-QFIPXVFZSA-N 481.489 6.199 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1 223907214 VXSPDPAWOHKKNK-CLJLJLNGSA-N 469.614 5.124 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 223965132 HCESWUBUWHBRDV-GOSISDBHSA-N 451.032 5.704 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccccc1C(C)(C)C 224173965 RPNBDNIUVGXFFM-UHFFFAOYSA-N 476.592 5.673 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1C 224259620 SIXZRVRCOCTGJR-XZOQPEGZSA-N 459.644 5.740 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCSCc1c(F)cccc1Cl 224291734 PEJXBRJKTGXECJ-HMAPJEAMSA-N 489.037 5.670 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224312232 SVLDHJNOKTZBNA-INIZCTEOSA-N 485.452 5.555 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224376053 QMDLWHOBFDQUQW-MHZLTWQESA-N 491.075 6.136 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n(-c2ccccc2)c1C 224450410 FFDFTDFRAKPABS-IZZNHLLZSA-N 456.590 6.114 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NC2CCCC2)cc1 224481042 DTCVJPBMZCBQMC-XMMPIXPASA-N 491.459 5.801 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224519176 XTYDMRSUYPDJLB-QFIPXVFZSA-N 481.489 5.806 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)c1cc(Cl)ccc1Cl 224752195 RPFYXXBFETZIJG-UHFFFAOYSA-N 469.434 5.270 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224835545 WQECAQJKNUTVCM-GDLZYMKVSA-N 498.667 5.690 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)c1 224835950 KMYPDIAZXMUICL-ZEQRLZLVSA-N 450.608 5.275 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccccc2C(C)C)S(C)(=O)=O)cc1 224840908 VULVMMLSTAOMIX-NRFANRHFSA-N 458.668 5.722 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1C 224902654 VBEZZJNZNHGJRY-IBGZPJMESA-N 491.459 5.855 0 40 JKAB Cc1ccc(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 225108707 RHKHJXOAMYYSRG-AREMUKBSSA-N 497.466 6.009 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1)c1ccc(OC)c(C)c1 225112013 OQAMKFZWHTUIHH-QFIPXVFZSA-N 487.021 5.647 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225267271 RAJYHSFMWCBIOH-RTBURBONSA-N 491.503 6.556 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C 225489271 PXBAVRXHFWXUEP-AREMUKBSSA-N 476.592 5.069 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)c1 225623807 AZNHMVSUVNWIOK-FGZHOGPDSA-N 471.051 5.415 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)c1 225654380 VRORXSBRCZSROP-SVBPBHIXSA-N 482.609 5.651 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 225685243 XBQXFQYIPDSETL-DVECYGJZSA-N 493.475 6.183 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 225748849 KZNGBNZTEKMMSQ-SZNDQCEHSA-N 487.830 6.051 0 40 JKAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 225907479 OSACFPYLRHTFSW-FQEVSTJZSA-N 474.432 5.009 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cccc(-c3ccccc3)c2OCC(=O)O)C1 257273502 NGVTXVJGUPEKIA-OARDWFSCSA-N 493.987 5.958 0 40 JKAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCCN3[C@@H](C)CCC[C@@H]3C)CCOCC2)c1 257281257 OOINTZBSMCZSQG-GOTSBHOMSA-N 496.667 5.610 0 40 JKAB O=C(CCc1nc2ccccc2[nH]1)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257304017 SJSSDOSPSBXWMC-DEOSSOPVSA-N 478.518 5.864 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(C)cc1 408554303 RMDWRNFOPIZQKH-UHFFFAOYSA-N 487.983 7.671 0 40 JKAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 408593573 BQYUUBYMMRPZOW-UHFFFAOYSA-N 485.824 5.876 0 40 JKAB COc1cc(CNc2ccc(Br)cc2C)ccc1OCC(=O)Nc1ccc(Cl)cc1 408604532 DQIGEMQDIWXYQY-UHFFFAOYSA-N 489.797 6.049 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1ccccc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408635008 WKZZDQXEEWURLV-STZFKDTASA-N 463.946 5.922 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C2CCCCC2)cc1 408637301 ZSLLIOSTEQWCNC-UHFFFAOYSA-N 484.540 5.066 0 40 JKAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)c(C)c1 408643008 QMVOPPYLIWUUBB-SFHVURJKSA-N 479.374 5.850 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)cc2)c(C)cc1Br 408670260 ZBMAVUVHRBUREN-UHFFFAOYSA-N 481.774 5.010 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)cc1Cl 408678057 DVAZZHDFUNHDNK-UHFFFAOYSA-N 458.967 5.489 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(C(=O)Nc4ccccc4)c3)C(=O)[C@H]2C1 408689709 ZDFBCMOICHDQQG-VWNXMTODSA-N 479.536 5.037 0 40 JKAB O=C(NCc1ccccc1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408692295 JGBPVIKTTQUFSQ-UHFFFAOYSA-N 457.748 5.825 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Br)c3)cc2-c2ccc3ccccc3c2)c1 408725447 PCKCLZJAQQLMFA-UHFFFAOYSA-N 482.381 7.016 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2cccc3ccccc23)cc1 408727743 XIABLYKAGGVOHL-UHFFFAOYSA-N 471.482 7.272 0 40 JKAB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 408841264 FAWAKUUPQLHXEN-UHFFFAOYSA-N 495.387 6.417 0 40 JKAB Oc1nc(-c2ccc(OCc3ccccc3)c(Br)c2)nc2sc3c(c12)CCCCC3 408988117 GYFNKNZHRPRNTI-UHFFFAOYSA-N 481.415 6.674 0 40 JKAB O=C1N/C(=C\c2cccn2-c2cccc(Br)c2)C(=O)N1Cc1ccc(Cl)cc1Cl 409013749 NYCPCEVJTBLERM-ODLFYWEKSA-N 491.172 5.640 0 40 JKAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 409135705 ZQGZZTDODKXOLN-UHFFFAOYSA-N 486.874 5.332 0 40 JKAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O 409232333 NXLBCHGQNLCIIG-UDWIEESQSA-N 484.339 5.347 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2cccc(F)c2)C1=O)Nc1cccc(F)c1 409245494 UQOJMRKVHBPMJX-WSDLNYQXSA-N 480.492 5.219 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O 409344158 JAENTUUZDMCXAE-LPYMAVHISA-N 478.957 6.116 0 40 JKAB CSc1ccccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 409390168 SQKMJGSVGKAJPF-UHFFFAOYSA-N 478.998 5.031 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(Cc3cccc(OCCCn4cc(C)cn4)c3)CC2)c(C)c1 585270329 BOQNOPYBFUQLET-LJAQVGFWSA-N 477.649 5.073 0 40 JKAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(-c3ccc(F)cc3F)ccc21 643550921 KAVZHLPMMQNXAH-UHFFFAOYSA-N 456.577 5.930 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCc3ccc(F)cc3)ccc21 643573620 SRRAPIHYAMFSIP-UHFFFAOYSA-N 495.683 5.963 0 40 JKAB NC(=O)c1c(NC(=O)c2ccc(COc3ccc(Cl)cc3)o2)sc2c1CCCCCC2 669383 TZPHAYJTKXGEMA-UHFFFAOYSA-N 458.967 5.584 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 778408 BEXPUZADNAIDCK-UHFFFAOYSA-N 458.923 5.010 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 904243 HLSOXPRLBRTNFK-UHFFFAOYSA-N 453.930 5.161 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)c1 916197 JMPSRXIFSRMOAE-UHFFFAOYSA-N 458.587 5.253 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)Cc1cccs1)c1cccc(F)c1 922427 ZDQYFLVBMXMHGR-HSZRJFAPSA-N 456.608 5.715 0 40 JKAB Cc1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccccc4C(C)C)cc3C2=O)c1C 952513 QBYUKUIUPDOPHX-UHFFFAOYSA-N 470.525 5.023 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Br)cc4)cc3O)nc2c1 1053132 OVNGURQKNIQWTD-UHFFFAOYSA-N 467.319 5.597 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccs1 1331808 UOBZDKVDRYVNGJ-HHHXNRCGSA-N 454.595 5.377 0 40 JKAB Cc1cc(NC(=O)c2cccc(Cl)c2)ccc1NC(=O)CSc1nnc(-c2cccs2)n1C 1338931 MWDDQULKQAZLQQ-UHFFFAOYSA-N 498.033 5.489 0 40 JKAB Cc1cc2cc(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C 1371197 HGGBBZUZVYRQDV-UHFFFAOYSA-N 463.940 6.172 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375529 OWTPQMABXNPWRJ-SANMLTNESA-N 496.615 5.121 0 40 JKAB CC1(C)C[C@]2(C[C@@H](c3ccccc3)c3ccc(OCC(=O)c4ccccc4)cc3O2)NC(=O)N1 1441128 PTAUNZNILJWIMN-NEKDWFFYSA-N 456.542 5.041 0 40 JKAB CC(C)CCSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 1660358 SHHUNCJWWWVTJU-UHFFFAOYSA-N 464.372 5.188 0 40 JKAB Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2 1670159 FOIBFBMSLDGNHL-UHFFFAOYSA-N 459.754 8.812 0 40 JKAB biogenic,in-vitro O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCOc1ccc(Cl)cc1Cl 1821751 ZEJWOYQCYSTKMD-UHFFFAOYSA-N 459.760 6.493 0 40 JKAB O=C1/C(=C/c2cc(Br)cc(Br)c2O)SC(=S)N1Cc1ccccc1 2050661 ZBQFVRZXQSTNQR-AUWJEWJLSA-N 485.222 5.319 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 2088231 BXNZVZIHBOYSMP-YPMHNXCESA-N 494.779 5.941 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 2088234 BXNZVZIHBOYSMP-WCQYABFASA-N 494.779 5.941 0 40 JKAB CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(OC(F)(F)F)cc3)nc21 2186354 NYLZMTPDSJIYCM-GOSISDBHSA-N 489.523 5.798 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(=O)OC)=NN2c2ccccc2Cl)S1 2205520 JJGXHTUOCXBGFW-QFIPXVFZSA-N 490.006 5.039 0 40 JKAB Nc1c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc2n1-c1ccc(Cl)cc1 2256498 SFHVFWFXYIYNLT-UHFFFAOYSA-N 462.340 5.393 0 40 JKAB COc1cc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)ccc1OCc1ccc(Cl)cc1 2262692 DIAOPTPTJHBEQF-UHFFFAOYSA-N 485.927 6.383 0 40 JKAB O=C(NC1CCCCC1)c1c(-c2ccccc2)c2c3n(c(-c4ccc(F)cc4)cn13)CCCC2 2406356 LQVKUDUZRRRIKD-UHFFFAOYSA-N 455.577 6.613 0 40 JKAB CCOC(=O)c1c(C(C)(C)C)oc2ccc(OC(=O)N(c3ccccc3)c3ccccc3)cc12 2418505 STQHKROHVCGVRZ-UHFFFAOYSA-N 457.526 7.244 0 40 JKAB biogenic Cc1nc2c(-c3ccccc3)c(C)nn2c(N2CCN(c3ccccc3)CC2)c1Cc1ccccc1 2449845 JTSHKUDYECQMLN-UHFFFAOYSA-N 473.624 5.931 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC4)cc1F 2632178 VLCGWNGEGVLNED-UHFFFAOYSA-N 479.602 5.173 0 40 JKAB C[C@H]1CCc2c(sc3nc(CSc4nc5sccc5c(=O)n4C4CCCCC4)[nH]c(=O)c23)C1 2638095 MWDWKOBOXTUHIV-ZDUSSCGKSA-N 498.699 5.678 0 40 JKAB CC(C)(C)c1ccc(-c2nn(-c3ccccc3)c3c2[C@@H](c2ccc(Cl)cc2)SCC(=O)N3)cc1 2654057 MCUXRJSSCHHJLB-AREMUKBSSA-N 488.056 7.265 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1ccc(-c2nc3ccccc3s2)cc1 2889264 HBYDZRNUZSSZPX-UHFFFAOYSA-N 488.663 6.578 0 40 JKAB COc1ccc(CCNc2nc(SCc3ccc(Cl)cc3)nc3ccccc23)cc1OC 2948789 MIHGIGXQEMNJRH-UHFFFAOYSA-N 466.006 6.247 0 40 JKAB O=C(Nc1ccccc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3012272 ZTPCLJUEAMTVFA-KBXCAEBGSA-N 464.831 5.178 0 40 JKAB OC(c1ccccc1)(c1ccccc1)[C@H]1OC2(CCCC2)O[C@@H]1C(O)(c1ccccc1)c1ccccc1 3133965 MHPUKJYZMJMREY-KYJUHHDHSA-N 492.615 5.913 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3c4ccccc4Sc4ccccc43)cc12 3242642 YOCYSKIXVKMUAA-UHFFFAOYSA-N 457.555 6.978 0 40 JKAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc2ccccc2c1 3249828 ZNCLNGRDKJUCFJ-UHFFFAOYSA-N 493.610 5.039 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)CCC2)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3276463 RMDPYHYTGXBEJV-NSHDSACASA-N 463.748 5.868 0 40 JKAB Cc1cccc(-n2c(SCC(=O)N3CCCC[C@H]3C)nc3sc(C)c(C)c3c2=O)c1C 3380886 FBSZPIJLLGJAII-OAHLLOKOSA-N 455.649 5.174 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(C)nc4sc5c(c34)CCC5)cc2)cc1 3416929 GUWNSRHTNKSVSU-UHFFFAOYSA-N 450.589 5.341 0 40 JKAB Cc1ccc(OC(=O)CCCSc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)cc1 3438265 XYIBBFFWBWQICZ-UHFFFAOYSA-N 457.599 6.337 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nc(-c2cc(F)ccc2F)cs1 3454252 NNTPPXYTYPDPOF-NRFANRHFSA-N 471.573 5.779 0 40 JKAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)cc1 3649097 RFOOHKHIXUSISV-XHPQRKPJSA-N 497.620 5.514 0 40 JKAB C[C@H]1CCc2c(sc(NC(=S)Nc3ccccc3)c2C(=O)Nc2ccccc2Cl)C1 4062378 OZWOKDAJGJRAIX-AWEZNQCLSA-N 456.036 6.588 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2c1cc(NS(=O)(=O)c1cccs1)c1ccccc12 8439286 WLXRDJRDHDKOCZ-UHFFFAOYSA-N 477.563 6.292 0 40 JKAB CC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 8442451 KEVDKNGRQHVBLY-XMMPIXPASA-N 491.414 5.960 0 40 JKAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccc(C)c(Cl)c3)c2=O)cc1 8594337 DNMGRISWTFHHIR-UHFFFAOYSA-N 490.003 5.785 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)N(Cc2cccc(Br)c2)c2ccccc2S1(=O)=O 8757055 QRMLTJNYTIKYQS-UHFFFAOYSA-N 491.794 5.746 0 40 JKAB Cc1nc(C(=O)Nc2cc(Cl)ccc2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl 8773058 XYDASTUTCRHDOM-UHFFFAOYSA-N 474.175 6.229 0 40 JKAB CCOC(=O)c1c(CN2CCCC[C@H]2C)n(-c2ccccc2)c2cc(Br)c(O)cc12 8846649 OWHQBCQPONVLOQ-MRXNPFEDSA-N 471.395 5.650 0 40 JKAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)Cc1csc(-c2ccccc2Cl)n1 8851891 NVIBDZUZVNXVIF-GOSISDBHSA-N 490.028 6.478 0 40 JKAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)C3CCC(CNC(=O)OCc4ccccc4)CC3)c12 8918512 BTLSQERGIHDUNI-UHFFFAOYSA-N 491.584 5.692 0 40 JKAB biogenic Cc1cc(C)c(C)c(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)c1C 8923082 OGHMUDDQYOBCFP-MUUNZHRXSA-N 461.989 5.624 0 40 JKAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)OCC(=O)c1ccc(NC(=O)c2ccccc2)cc1 8938260 DIPSZVYINKDATD-UHFFFAOYSA-N 490.462 5.231 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cccc5c(Br)cccc45)cc3)sc2c1 8989959 DRXGWJPRGICETK-UHFFFAOYSA-N 473.395 7.440 0 40 JKAB Cc1ccc([C@H](CCNC(=O)C[C@@H](c2ccccc2)[C@@H]2CCOCC2(C)C)c2ccco2)cc1 9008305 DYVFNSJWOYKOKU-QKDODKLFSA-N 459.630 6.463 0 40 JKAB biogenic COc1ccccc1-n1c(/C=C/c2cccc(C)c2)nc2ccc(I)cc2c1=O 9019039 DLQRLXRLWSUVCW-JLHYYAGUSA-N 494.332 5.478 0 40 JKAB CC(C)c1ccc(Nc2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)cc1 9116958 BJQRYGYRGMBQJC-UHFFFAOYSA-N 484.006 5.692 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2c(c(=O)n1-c1ccccc1)[C@H]1CCCC[C@H]1S2 9231999 FDKRTFOTNJROTL-AZUAARDMSA-N 463.628 5.404 0 40 JKAB Cc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)c1 9238136 IPQQBRZAAYTVNV-RTWAWAEBSA-N 461.978 5.305 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)Nc1cc(F)ccc1F 9394294 VMLZKWNGOMQLNQ-UHFFFAOYSA-N 470.932 5.656 0 40 JKAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)cc1 9408939 QLFWAAKWEYTHIA-FQRUVTKNSA-N 461.562 5.076 0 40 JKAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCCC(C)C)c(OCC)c1 9409273 OKCOGZXCUKUKDA-HHHXNRCGSA-N 477.605 5.951 0 40 JKAB COCCCn1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1C 9464785 WATKMOCXGLWUNJ-UHFFFAOYSA-N 496.036 5.413 0 40 JKAB COc1c(F)c(F)cc2c(=O)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)cn(C3CC3)c12 9486480 JNDMNULWZGRCRR-UHFFFAOYSA-N 462.452 5.668 0 40 JKAB COCCCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)nnc1-c1ccccc1Cl 9500474 TYPSLCMJEHHBEC-ZDUSSCGKSA-N 483.396 5.547 0 40 JKAB CC[C@@H](C(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12)c1ccccc1 9518537 HRQZEIZDJDXNDW-LJQANCHMSA-N 456.498 5.589 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1Cl 9525784 UQXACNVMATWKHQ-UHFFFAOYSA-N 465.336 6.313 0 40 JKAB O=C(NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9536895 PPEXQXFERCYVGI-AUSIDOKSSA-N 492.044 5.683 0 40 JKAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCC(C(=O)N2CCCCCC2)CC1 9596178 HTJSGIWYSSFRSC-UHFFFAOYSA-N 476.020 5.810 0 40 JKAB COc1ccc2sc(N(CCN(C)C)C(=O)c3cc(-c4ccccc4)nc4ccccc34)nc2c1 9604091 RAGSFGQMNDSCFX-UHFFFAOYSA-N 482.609 5.729 0 40 JKAB COc1ccc(Cl)cc1N[C@H](c1nnc(-c2cccc(F)c2)o1)c1ccc(F)cc1Cl 9606620 QYEREVIBEKBFCY-FQEVSTJZSA-N 462.283 6.532 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1cccs1 9614466 QAZADBFJDWOUJH-OAQYLSRUSA-N 476.779 5.171 0 40 JKAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(OC[C@@H]2CCCO2)cc1 9634873 NEAIEGJVSCTOOJ-FQEVSTJZSA-N 461.539 5.231 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccc(F)cc2)cc1 9679175 PNHJOPAQOKHXNV-QHCPKHFHSA-N 462.322 6.037 0 40 JKAB Clc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3cccs3)=NN2c2ccccc2)cc1 10013368 IOFGESHLKABGAP-AREMUKBSSA-N 481.024 7.610 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)c4cccs4)c2)N3)C1 10059385 FDDMYCXDQSQZME-BTYIYWSLSA-N 466.628 6.609 0 40 JKAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3nc4ccccc4s3)cs2)cc1 10220634 WXTLHKXCBUNZNH-UHFFFAOYSA-N 498.655 5.235 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cs1 11286287 ALPIPEBPCGGVAO-UHFFFAOYSA-N 489.553 5.143 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@@H](c2ccc(C)cc2)OC3=O)sc2c1CCCC2 11666581 SJUUHSSAGVDNDS-QFIPXVFZSA-N 489.593 5.819 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccccc1F 11852562 BTMZUQIPLOYBMO-MFDKUOFASA-N 482.617 7.965 0 40 JKAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccc(F)cc3Cl)cc2O)cc1OC 11866294 FYVGMXHZGIIKDB-UHFFFAOYSA-N 481.911 5.487 0 40 JKAB biogenic Cc1ccc(COc2ccc(-c3onc(C)c3-c3ccc(Br)cc3)c(O)c2)cc1 11866361 XNFUTZNUQZVCJY-UHFFFAOYSA-N 450.332 6.673 0 40 JKAB biogenic CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1cc(-c2ccccc2)ncn1 12017044 NJYLTZAYBWONDL-UHFFFAOYSA-N 489.622 6.088 0 40 JKAB CCCOP(=O)(OCCC)[C@H](NC(=O)Cc1cccc2ccccc12)C(Cl)(Cl)Cl 12062572 FIAFKYBCRZPEOO-IBGZPJMESA-N 480.756 6.241 0 40 JKAB C[C@H]1C[C@H]1c1ccc(CCC(=O)Nc2ccc(NC(=O)CCc3ccc([C@@H]4C[C@@H]4C)o3)cc2)o1 12284781 FYAKIZVYYGFMMM-XZUXRINTSA-N 460.574 6.262 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(CCC1=CCCCC1)C(=O)Cc1cccs1 12476898 CHJNVRROWKUVBD-VWLOTQADSA-N 454.636 5.793 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)nc2ccc(F)cc12 12487925 YILKCSGYIWOGJG-UHFFFAOYSA-N 482.378 6.238 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(NC(=O)c3ccccc3)cc2)n1C 12496484 OJTIOJLHZDLSGZ-UHFFFAOYSA-N 492.004 5.427 0 40 JKAB CC(=O)c1sc(N2N=C3/C(=C/c4ccccc4Cl)CCC[C@@H]3[C@@H]2c2ccccc2Cl)nc1C 12500681 TVUDQEUXLLGPQC-BSEHQDKBSA-N 496.463 7.762 0 40 JKAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cc(Cl)ccc1Cl 12560753 KIJKIKDJXWJXQL-UHFFFAOYSA-N 493.368 5.208 0 40 JKAB Cc1ccc(C2=Nn3c(nnc3-c3ccc(C(C)(C)C)cc3)S[C@@H]2c2ccc(C)cc2)cc1 12566602 MXFTYNFXLUTRBX-RUZDIDTESA-N 452.627 6.959 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(CNc2ncnc3scc(-c4ccc(OC)cc4)c23)s1 12600403 YMVAQOOJGDIBDZ-UHFFFAOYSA-N 488.660 5.071 0 40 JKAB CC(C)(C)c1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)N2CCCC2)cc1 12619595 AMHROZADPVUCLP-DYTRJAOYSA-N 468.597 5.798 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nnc1-c1ccccc1OC 12754835 SOQYVMPIZLGWQJ-GOSISDBHSA-N 493.614 5.098 0 40 JKAB COc1ccccc1NC(=O)c1cc(SCC(=O)c2ccc3c(c2)OCCO3)nc2ccccc12 12923744 ZYLBVXRWTFVYJQ-UHFFFAOYSA-N 486.549 5.242 0 40 JKAB COc1cc(CNC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)ccc1OC(F)F 13040906 NNWVVEXYESLUPF-UHFFFAOYSA-N 460.864 5.132 0 40 JKAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(N(C)Cc3cccc(Cl)c3)c2c1C 13058778 WHQGYEDZFMKJSG-UHFFFAOYSA-N 473.042 5.452 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13065069 OGWPLANFLBSNBT-VWLOTQADSA-N 470.621 5.076 0 40 JKAB CC(C)c1ccc(CN(C)Cn2nc(-c3ccc(Cl)cc3)n(C[C@H]3CCCO3)c2=S)cc1 13072840 MPUCUJKJWIJWQY-HSZRJFAPSA-N 471.070 6.126 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccc(OC)c2)cc1 13497973 JBLZXQLFWUHCGE-AREMUKBSSA-N 478.614 5.141 0 40 JKAB CCc1c(-c2ccc(OC)cc2)nn(Cc2cccc(C(F)(F)F)c2)c1-c1ccc(OC)cc1 13960617 ONGSEHXQTUZVQN-UHFFFAOYSA-N 466.503 6.864 0 40 JKAB CCN(CC)C(=O)c1cccc(NC(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccc(OC)c2)c1 14119038 NMIFHPGATVJFKD-UHFFFAOYSA-N 486.547 5.421 0 40 JKAB Cc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1S(=O)(=O)Nc1cccc(C)c1C 14154646 XTQJBKADFDEAMY-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)Cc1c(F)c(F)c(F)c(F)c1F 14169873 YHPHPOMOGRESOR-CYBMUJFWSA-N 462.418 5.397 0 40 JKAB CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2Cl)CC1 14273520 BLCJUIDMACBPCH-UHFFFAOYSA-N 458.345 5.174 0 40 JKAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1cccc(Br)c1 14273833 GSKWYNPRBDTGOI-UHFFFAOYSA-N 493.382 5.658 0 40 JKAB C[C@@H](NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C12CC3CC(CC(C3)C1)C2 14274131 SVVISQXJMJUXNO-LYTYMJBXSA-N 477.457 6.463 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414742 OKFKJZRGUHWDDE-UHFFFAOYSA-N 471.450 5.024 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 14831529 DDZWAGVKEUIJTN-UHFFFAOYSA-N 451.979 5.872 0 40 JKAB CC1(C)Nc2ccccc2-c2c1sn(-c1ccc(S(=O)(=O)Nc3nccs3)cc1)c2=S 15087238 VLZIDSUZYJPCGY-UHFFFAOYSA-N 486.669 5.853 0 40 JKAB Cc1ccc(COc2ccc3c(C)c(CCC(=O)N4CC[C@@]5(O)CCCC[C@@H]5C4)c(=O)oc3c2)cc1 15955215 KHUNKEIZKGTITM-DJUQAAIZSA-N 489.612 5.075 0 40 JKAB biogenic Cc1ccc2nc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3)oc2c1 16348680 MMPLLYCRUDKFMH-SDNWHVSQSA-N 468.940 7.677 0 40 JKAB CCOC(=O)[C@@H](CC)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16757975 SQVXZWNBMSUIQQ-HXUWFJFHSA-N 496.430 6.284 0 40 JKAB O=C(Nc1ccc(NC(=O)c2scc(-c3ccccc3)c2-n2cccc2)cc1)c1ccco1 16842630 RNMBNUILIDUBOY-UHFFFAOYSA-N 453.523 6.303 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2c(-c3ccccc3)csc2c1=O 16846681 DXTATRNZUALCHE-UHFFFAOYSA-N 470.019 5.838 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(Cl)cc2)CN1c1ccc(Cl)cc1 16903551 PDOBIAUGNGSWBR-UTKZUKDTSA-N 496.394 5.304 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc32)cc1 17050738 OBUHLOWMCNCEEL-UHFFFAOYSA-N 474.504 5.408 0 40 JKAB Cc1ccc(C(=O)Nc2cccnc2N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 18158880 HREMSHVNNHQGSU-UHFFFAOYSA-N 475.902 5.036 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1cccc(-c2ccc(CO)o2)c1 20150908 ANQLIWVVJYWOHL-YRNVUSSQSA-N 454.309 6.658 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)/C(=C/c3ccccc3Cl)c3ccccc3)ccc21 20242105 QHCBUHVYWWOOJG-HKOYGPOVSA-N 450.969 7.647 0 40 JKAB COc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1Br 20258413 CQKVPJLDVZVOBO-HXUWFJFHSA-N 498.764 5.681 0 40 JKAB Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@@H]3C)cc2)cc1 20367850 AKYFSKMDDKQHEA-KRWDZBQOSA-N 469.607 5.473 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 20455022 UJXRYWZVASOHCZ-RUZDIDTESA-N 495.000 6.090 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(CC)cc4)CC3)cc2)c1 21124267 VATZKAXRCAZPAC-UHFFFAOYSA-N 485.628 5.643 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)c(C)cc3o2)ccc1C 21578969 NOJLDRKHWUBXCX-UHFFFAOYSA-N 479.989 6.209 0 40 JKAB CCOc1ccc(-c2nc(CSc3nnc(COc4cc(C)ccc4C)o3)cs2)cc1 22156929 WFRBBKINYZBWDR-UHFFFAOYSA-N 453.589 6.080 0 40 JKAB CN(Cn1nc(CSc2nc3ccccc3s2)n(C)c1=S)[C@H]1CCc2ccccc21 22758016 MDJIFDOPTVMWRE-SFHVURJKSA-N 453.662 5.430 0 40 JKAB O=C(Cn1c(S)nnc1-c1cccs1)N[C@@H](c1ccc2c(c1)CCCC2)c1cccs1 24278238 BLZBNWUZTHEANP-NRFANRHFSA-N 466.657 5.141 0 40 JKAB Cc1cc2oc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCCCC3)cc(=O)c2cc1C 28402765 BIKZLZUSEMCQFA-XMMPIXPASA-N 460.618 5.664 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)c3ccc(I)cc3)sc2c1 32118825 PIGPANRYYNSSNI-UHFFFAOYSA-N 495.411 5.370 0 40 JKAB Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 32610206 ZWSFOLLNICEKQS-UHFFFAOYSA-N 481.540 5.654 0 40 JKAB CCOC(=O)Cc1nnc(S[C@@H](C)C(=O)Nc2ccccc2[C@@H](C)CC)n1Cc1ccccc1 32829303 XKWNUBVXCXLZKO-OALUTQOASA-N 480.634 5.065 0 40 JKAB CSc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)c1 33018448 RIZKGQWWAFKLHQ-UHFFFAOYSA-N 498.630 6.532 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2Cl)c1 33632254 RTPVZTFNPDOCMS-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB Cc1ccc(C(=O)N[C@H](c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)C(C)C)cc1 33682037 JEAYOZHUVGTXLS-IBGZPJMESA-N 463.434 5.850 0 40 JKAB CCCCCCOc1ccc(/C=C2\C(=O)N(c3ccc(OCCC)c(OC)c3)C(=O)N=C2O)cc1 33685421 ZXGDYTLINNDJFJ-XLNRJJMWSA-N 480.561 5.950 0 40 JKAB CCOc1ccc(-c2ncc(-c3ccc(OCCCCCCCCCCCO)cc3)cn2)cc1 35585941 QBHFDUXITSGDNN-UHFFFAOYSA-N 462.634 7.091 0 40 JKAB CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 38754662 MJQZFDQQQRSRPR-HSZRJFAPSA-N 497.488 5.439 0 40 JKAB CCCN(C(=O)c1cccnc1SC)c1cccc(NC(=O)c2cccnc2SC)c1 40150684 PRPHRQPMOOGGEP-UHFFFAOYSA-N 452.605 5.230 0 40 JKAB Cc1cccc(NC(=O)Nc2cccc(CNC(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)c2)c1 40150701 QOHIFXQKTWMVDY-UHFFFAOYSA-N 488.975 6.196 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)NC(=S)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 41091631 UTQBYEWCYGCDNI-HNNXBMFYSA-N 485.631 5.233 0 40 JKAB CNC(=O)C(NC(=O)c1ccc(C)cc1)=C(Sc1ccc(C)cc1)Sc1ccc(C)cc1 41154831 DVDOMZHNPKLPBV-UHFFFAOYSA-N 462.640 5.841 0 40 JKAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(Cl)c(F)c5)no4)ccn3n2)cc1 44166450 JBGNGYGHHYFADV-UHFFFAOYSA-N 493.926 5.233 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@@H](CC)c3nnnn3C3CCCCC3)cc2c1 57640671 YPYADHHCLUWNAV-NDEPHWFRSA-N 498.675 6.044 0 40 JKAB COC(=O)C1=NN(c2ccc(C)cc2)[C@]2(C=CC(c3ccc(C)cc3)=NN2c2ccccc2)S1 59122811 CYYGOQLNMFXNIE-HHHXNRCGSA-N 468.582 5.478 0 40 JKAB O=C(Nc1ccccc1OCCn1ccnc1)c1ccc(COc2cccc(Br)c2)o1 62573770 WLZWPZCSHLWNLO-UHFFFAOYSA-N 482.334 5.149 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2ccsc2c1=O 67216292 RPQWYHCUZKWVFZ-UHFFFAOYSA-N 471.991 5.148 0 40 JKAB Cc1cccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3ccsc3c2=O)c1C 67217103 IJJGKEPBHRKOAI-UHFFFAOYSA-N 461.612 5.136 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@H]1CCCCN1C(=O)OCc1ccccc1)C1CCC1 72215533 OBWIMJGKKZQOMZ-HSZRJFAPSA-N 465.594 6.239 0 40 JKAB COc1ccc(/C=C(\C)c2nc(-c3ccccc3O)n(-c3nc(-c4ccccc4)cs3)n2)cc1 72370097 ORHJGYRZZSNTMG-FBMGVBCBSA-N 466.566 6.333 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(Br)cc3Br)nc2c1 73638208 REAQIKPHINCVOH-UHFFFAOYSA-N 459.963 6.345 0 40 JKAB CCSc1nc2n(n1)[C@@H](c1ccc(SC)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2 80324724 ZGIVJTLRVVEVER-FQEVSTJZSA-N 467.620 5.048 0 40 JKAB O=C(CSc1nnc(-c2ccc[nH]2)o1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 96893609 ANUFZCCMSQEDKS-WRGSVBOSSA-N 495.608 5.980 0 40 JKAB CCOc1ccc(-c2c(C)s/c(=N/c3ccccc3)n2CCOC(=O)c2ccccc2Cl)cc1 100239192 JYMRPQGPRKXSGQ-ORIPQNMZSA-N 493.028 6.667 0 40 JKAB CCCCCCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N\c1ccc(C)cc1 101050751 QELAUJCJDLUVOW-RQZHXJHFSA-N 485.719 6.368 0 40 JKAB C[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@@H]3C2=O)c1)C(=O)c1ccccc1 101224622 MOYAGNGTQRBWKQ-UBZHHNTMSA-N 481.548 5.188 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102085943 YBQPGWOYHUSZTJ-LKTQXZJLSA-N 486.877 5.169 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(N(CC)CC)cc3)CC(O)=C2[C@@H]1c1ccccc1 102537966 ZJWFJRYSPRAWTE-BNHRFMORSA-N 493.651 7.493 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)[C@@H](C(=O)c1ccccc1F)[C@H]1OC(=O)c2ccccc21 102916319 OYQRUSYPABDFAO-KNQAVFIVSA-N 486.282 5.051 0 40 JKAB COc1ccc(/C=C2/S[C@@H]3NC(c4ccc(OC)cc4)=C[C@H](c4ccccc4)N3C2=O)cc1 104828414 AZXAFSRFEDFGJP-ZRKVLMIHSA-N 456.567 5.289 0 40 JKAB CCOc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)ccc1O 105544649 GDDAKERLPJTVKL-FTOZIJPNSA-N 463.618 5.822 0 40 JKAB O=C(O)COc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl 106683179 GSULKFKFSNRMGG-CHHVJCJISA-N 472.733 5.347 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1ccc(F)cc1 107041662 SSBYXEDVDHRWCU-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC[C@H](C)C4)cc3)cc2)c1 216269590 HOFXAVFGONYDTR-NRFANRHFSA-N 491.657 5.588 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c2ccccc2)cc1 216360098 XQMWURIOEWABCI-LJAQVGFWSA-N 498.648 5.789 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 222566812 DQZKTVXBMFOWJY-XXBNENTESA-N 461.071 5.587 0 40 JKAB CC[C@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223031012 JIFAGXFEQYERQM-MHZLTWQESA-N 490.669 5.645 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 223180313 BZRYSLDWXRITLA-MHZLTWQESA-N 474.670 5.313 0 40 JKAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223422673 ZKPQEEJAXWHRCJ-HHHXNRCGSA-N 472.972 5.562 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223786471 CHFLDLYIIGHHJM-VWLOTQADSA-N 457.058 6.120 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 223840157 YBCGAXUXYHLSCW-QHCPKHFHSA-N 479.448 5.876 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc2c(c1)OCO2 224022683 RHCYITJXNOQDRQ-DQEYMECFSA-N 454.555 5.087 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1cccc2ccccc12 224106961 IKRNHWMEASUROI-HKBQPEDESA-N 492.663 6.247 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccc(Cl)cc3)c2)cc1 224163812 AADXMUCSBRYCNH-UHFFFAOYSA-N 467.949 6.137 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1c1ccccc1 224182447 QKWKIMXXWIDWKT-PKTZIBPZSA-N 466.393 6.826 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 224313805 PATHBZJBRCGGBH-FQEVSTJZSA-N 471.425 5.309 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)c2ccccc2O1 224316510 VKAFIMVSFAAJLQ-DEOSSOPVSA-N 478.614 5.324 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 224393062 XCXRGOMVWPTXKG-SANMLTNESA-N 460.593 5.313 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 224395233 ZXXWUBNQEHQCPX-FQEVSTJZSA-N 453.435 5.337 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 224457592 GEWURPIYIABIMZ-AREMUKBSSA-N 497.466 6.092 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1ccccc1OC 224583075 QNVFNJXKLGDYOO-UHFFFAOYSA-N 467.565 6.192 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccc(OC)cc1 224599133 LCTYAKGKVPYTOC-UHFFFAOYSA-N 480.775 6.885 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(Cl)s3)cc2)cc1 224692884 VAMREPWPBYDUKG-ZEQRLZLVSA-N 478.042 7.074 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 224869325 VDTRAGJJFYNYSJ-UHFFFAOYSA-N 472.994 5.184 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)ccc1Cl 224879564 DCOUITGMDGRXKH-DNQXCXABSA-N 495.435 6.370 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 224904283 UQOMJTGCGKCHQG-QGZVFWFLSA-N 473.400 5.469 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1 225050822 YSBIXPNXHNSQPU-SVBPBHIXSA-N 467.642 5.655 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 225073841 PTIHVDOXEPBLNC-OAQYLSRUSA-N 477.468 5.016 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)ccc1C 225090456 NYQFNFPMYJDTQY-VWLOTQADSA-N 450.623 5.247 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225100363 CASKDZBWGDGXOK-OAQYLSRUSA-N 467.462 5.560 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 225451560 OZDUOQZDYLKXDO-SANMLTNESA-N 497.466 6.092 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1sccc1C 225541372 UCMDJTUNAWZJIR-FCHUYYIVSA-N 450.633 5.015 0 40 JKAB CC[C@@H]1CCCCN1CCCNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225583068 ZQWHVPUPFMEBIB-RUZDIDTESA-N 465.707 6.156 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 225624964 AKRFRBFZKLBZER-KRWDZBQOSA-N 451.394 5.094 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 225667803 PTHOLBWAZBAYKS-UHFFFAOYSA-N 484.687 5.136 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 225680356 DDTZAOMUYVQTQY-INIZCTEOSA-N 483.461 5.177 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 225718108 USTXVILAXHUZPG-KBMIEXCESA-N 491.503 6.772 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(Cl)cc(Sc2ncccn2)n1 225923384 FGIGHDWRQZZWDO-UHFFFAOYSA-N 489.413 5.471 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCc2ccccc2Cl)n1 225937681 UNBDYVXWENNZMY-SFHVURJKSA-N 473.090 5.376 0 40 JKAB COc1ccc(-c2ccc(/C=C/C(=O)Nc3c(C)cc(N)cc3Br)o2)cc1Cl 227145962 ZDPWMVFYKJAGJN-VMPITWQZSA-N 461.743 5.914 0 40 JKAB CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)c1 227547619 ZKPXOZJUTRJCRM-ATACATFBSA-N 489.571 5.652 0 40 JKAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)COc1ccc(-c2nc3ccccc3s2)cc1 245266090 IKEPIUNMNPFVMF-RCZVLFRGSA-N 469.610 5.485 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](c4ncc(Cc5ccc(Cl)cc5)o4)C3)[nH]n2)cc1 257209335 BPZKKWTXIYKEOB-HXUWFJFHSA-N 460.965 5.637 0 40 JKAB COc1cc2c(cc1NC(=O)CN1CC[C@](C)(O)[C@@H](Oc3cccc(Cl)c3)C1)oc1ccccc12 257272420 NCINMNRXYLWVIE-BDYUSTAISA-N 494.975 5.091 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)O)c(-c2cc(-c3cccc(F)c3)n(CCc3ccccc3)n2)c1 257304916 SNQLUTMWNFRCEM-UHFFFAOYSA-N 472.560 6.360 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccc(Cl)cc1 408556267 HIWWMYCJZVDTPO-UHFFFAOYSA-N 499.803 6.099 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)nc2c1 408571429 AYJYCHHLXCYMCG-NTCAYCPXSA-N 479.561 6.590 0 40 JKAB O=C(COc1ccc(Br)cc1CNc1ccc(F)c(Cl)c1)Nc1ccccc1 408609843 PBFRIBTUTCASRZ-UHFFFAOYSA-N 463.734 5.871 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 408623562 XZKMRLXJMXDOBV-HHHXNRCGSA-N 470.550 6.098 0 40 JKAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)cc1 408638051 BRQDMCSGUQEENS-MRXNPFEDSA-N 481.346 5.242 0 40 JKAB COc1ccccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408643078 OQSVDBCZFKSNGT-MRXNPFEDSA-N 481.346 5.242 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N([C@H](C)c4ccccc4)C3)c2)c(C)c1 408650171 ZPZJGUOIBNXRRU-NFBKMPQASA-N 455.558 5.104 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cccc(Cl)c3)cc2)c1 408665314 LHSZCUVZAKXJHZ-UHFFFAOYSA-N 480.948 5.731 0 40 JKAB COc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1 408667213 PQWJMTUDKQLFBJ-UTSGNWPNSA-N 467.562 5.108 0 40 JKAB Cc1ccc(C(=O)C[C@H](C(=O)c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 408685060 OMBBPLBRNKDXJZ-HSZRJFAPSA-N 475.393 5.908 0 40 JKAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 408685077 OMSJCKLZDXDRRU-ROUUACIJSA-N 463.748 5.155 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(NC(=O)c5ccc(C)cc5)cc4)c3)C(=O)[C@H]2C1 408689690 ZCIURHKEASONAN-FTJBHMTQSA-N 493.563 5.345 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nc2-c2ccc(F)cc2)cc1 408697312 IVCJDCLIYLDQHI-UHFFFAOYSA-N 491.522 6.089 0 40 JKAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1ccc(OC(=O)c2cccc(Br)c2)cc1 408737369 MXPMHQYGIOQDOE-NDENLUEZSA-N 482.717 5.666 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(C)C 408800664 QKJPCRQXZXNHGJ-VDBCFCJDSA-N 479.666 6.784 0 40 JKAB Cc1c(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1Cl 408807626 DNRBZKDYYUESHW-IWIPYMOSSA-N 458.970 6.892 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O 409010274 BOVBGWZPLDUORS-NNLQFVHNSA-N 498.359 5.699 0 40 JKAB COc1c(Br)cc(Cl)cc1[C@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O 409116262 IPGNDHNRADBHOO-QGZVFWFLSA-N 492.753 5.177 0 40 JKAB CCc1ccccc1NCc1cc(Br)c(OCc2ccccc2F)c(Br)c1 409118386 PUYCTBDAXSIBJL-UHFFFAOYSA-N 493.214 7.104 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409143707 DJKCOLZMVDDIPI-GIJQJNRQSA-N 482.341 5.092 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 409148400 YMBCWKFFKXREHY-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2cc(C)ccc2C)nc1-c1ccc(OCC)cc1 409194932 GGBMCNIFCKAEDV-UHFFFAOYSA-N 450.604 6.380 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1 409205385 HWBQZCPPWXJFLX-HMAPJEAMSA-N 462.933 5.411 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)c(C)c1 409255391 HQAFPFYSKZUSMK-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21)Nc1ccc(F)cc1 409273846 LZBUZJXIYBVZGV-XYGWBWBKSA-N 499.567 5.698 0 40 JKAB CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)c2ccccc21 409329120 CUUGHMDWGWHFDY-RGVLZGJSSA-N 498.402 5.660 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc(SCc4cc(Cl)ccc4Cl)sc3c1)[C@H]1C=C[C@H]2C1 409336862 QQAQMYSMANEMIG-HIGYNYDNSA-N 487.433 6.207 0 40 JKAB O=C1S/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)N1c1cccc(Cl)c1 409354117 YKGZQYGYELQGLP-FBHDLOMBSA-N 490.795 7.467 0 40 JKAB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)c1ccc(Br)cc1 409360136 LKUXHWSVLFNYNY-UHFFFAOYSA-N 466.401 5.125 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(Br)cc3)cc2)cc1 409361449 SNVQVIRCCGSSJH-UHFFFAOYSA-N 473.392 5.130 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccc(C)cc1C 409379591 YARKOZILDMUZLB-UHFFFAOYSA-N 483.406 6.094 0 40 JKAB CCCCCNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 409411277 VTYZIFFWXGOECR-UHFFFAOYSA-N 466.603 5.289 0 40 JKAB CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccc(C)cc4)ccc3O2)cc1 585266458 CHNHKPWCJYUMKO-GDLZYMKVSA-N 457.570 5.221 0 40 JKAB Cc1c(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4ccccc4Cl)C[C@H]3C(C)C)c2)cnn1C 585295374 XCNDRMILBMLLCU-XAXKJMDRSA-N 482.024 5.917 0 40 JKAB CC(C)c1nccn1CCC(=O)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643576283 TUIHNBFFLHGLON-UHFFFAOYSA-N 462.594 5.566 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(CNc3cccc(C)c3)n2-c2ccccc2)cc1 648271 IQARHHIPYLJOPX-FQEVSTJZSA-N 485.613 5.510 0 40 JKAB CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3C)nc3ccccc23)CC1 670561 MFFYRLHZWDDRQQ-UHFFFAOYSA-N 451.570 5.571 0 40 JKAB COC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CC[C@@H](C(C)(C)C)C2 709301 LGYFBTBJEMCKKG-CYBMUJFWSA-N 457.621 5.293 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)C4CCCCC4)c(Cl)c3N2)cc1 866982 SSFORGCSHRSDLC-SJORKVTESA-N 470.923 5.610 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccccc3F)n2)cc1 920510 HBCPDSOQJCAHLG-UHFFFAOYSA-N 451.445 5.431 0 40 JKAB COc1cccc(C(=O)CN2C(=O)CN=C(c3ccc(C)cc3)c3c2sc2c3CCCC2)c1 930378 FTEOCBUIQARDJQ-UHFFFAOYSA-N 458.583 5.011 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1013681 GJMKGWOUEQETGW-UHFFFAOYSA-N 458.799 5.661 0 40 JKAB C[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4ccccc4)n(-c4ccccc4)c(=O)c23)C1 1290967 UHKBVMCLIPXFTO-MRXNPFEDSA-N 461.612 5.303 0 40 JKAB Cc1ccc(CN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 1333531 LISVBDVJMMYCFA-HSZRJFAPSA-N 452.645 5.951 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccccc2C)c1 1336082 RCSRDXCAQCLILS-MHZLTWQESA-N 476.642 5.831 0 40 JKAB CCOC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(OCC)cc2)CC1 1447750 ZVWXGRYSQZIRKW-UHFFFAOYSA-N 470.573 5.266 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4occ(-c5ccc(Br)cc5)c4cc23)cc1 2121645 WGRKIKVMGHKBHN-UHFFFAOYSA-N 461.311 6.953 0 40 JKAB biogenic CC(=O)c1ccc(NC(=O)CSc2ncnc3c2sc2nc(CC(C)C)c4c(c23)CCC4)cc1 2215870 HLORPAFPFNZYSO-UHFFFAOYSA-N 490.654 5.860 0 40 JKAB CC(C)CO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2384163 ONVCWDWTUOKPNJ-YDYNHKSESA-N 464.590 7.263 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cccc(OC)c4)c(C(F)(F)F)oc3c2)cc1 2396812 MOISOOXDNPDBGQ-UHFFFAOYSA-N 486.398 5.841 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccccc2F)cc1 2426620 OFZCRRYDBLQPSN-HSZRJFAPSA-N 463.892 5.382 0 40 JKAB CC[C@@H](C)OC(=O)c1c(N)n(-c2ccc(Oc3ccccc3)cc2)c2nc3ccccc3nc12 2430678 MWRJMXOKZUERFX-QGZVFWFLSA-N 452.514 5.904 0 40 JKAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)c(C)c3)c(=O)c3cc(F)ccc32)cc1 2687795 ZSDGWCCIPYTGPU-UHFFFAOYSA-N 472.516 5.026 0 40 JKAB O=C(CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1cccc(Br)c1 2726414 RSHMMPZGXFDNES-UHFFFAOYSA-N 486.416 5.286 0 40 JKAB O=C1C(=O)N(Cc2ccc3oc4ccc(CN5C(=O)C(=O)c6ccccc65)cc4c3c2)c2ccccc21 3163553 MZWQZMYSFJPRSW-UHFFFAOYSA-N 486.483 5.045 0 40 JKAB Cc1ccc(C2=NC(=C(Sc3ccc(Cl)cc3)Sc3ccc(Cl)cc3)C(=O)N2)cc1 3207017 AFOKVARWKURYNK-UHFFFAOYSA-N 471.434 6.932 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N[C@@H](C)c1ccccc1 3248355 WCQZADBDHDOJHD-SFHVURJKSA-N 458.945 5.898 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 3256044 NFPVAOJMVBVRGF-UHFFFAOYSA-N 463.606 7.762 0 40 JKAB CCCCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1 3277378 TUVDDZKKFMDEGD-UHFFFAOYSA-N 488.799 6.469 0 40 JKAB CCOc1ccc(-c2nc(NC(=O)COc3ccc4oc5ccccc5c4c3)sc2C)cc1 3417106 WWDCPDSZWLHEKW-UHFFFAOYSA-N 458.539 6.434 0 40 JKAB Cc1ccc(-c2nc(COC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)cs2)cc1 3451208 XBFLJUQOIWAVLV-UHFFFAOYSA-N 454.979 5.368 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cccc(-n2cccc2)c1 4123137 MVLIEHDLNGIRNW-MHZLTWQESA-N 456.929 5.138 0 40 JKAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(-c3ccccc3)cc2)C1)c1cccs1 4258902 HZEPBVKJJRZPJX-WMZHIEFXSA-N 495.604 5.089 0 40 JKAB biogenic,in-vitro COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]2C1 5221096 APODVSVTRILENH-HIYFKQJHSA-N 470.738 7.322 0 40 JKAB COc1ccc(C(=O)c2c(N)c(-c3nc(-c4cc(OC)ccc4OC)cs3)c3ccccn23)cc1 8844882 FJSZQPWNUOMLKK-UHFFFAOYSA-N 485.565 5.569 0 40 JKAB C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2Br)o1 8851847 RWXPDSLFMBVUGC-HNNXBMFYSA-N 472.408 5.419 0 40 JKAB Cc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3Cl)n2)cc1C 8857142 LZSBUCVFNRINBR-UHFFFAOYSA-N 470.787 7.369 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1)c1cc2ccccc2o1 8900971 YDKVBXKXRHHNOY-UHFFFAOYSA-N 485.337 6.853 0 40 JKAB CC(=O)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 9009715 WUUTTWOYDXMEST-DAMQTCOWSA-N 482.967 5.292 0 40 JKAB CCOc1cc(-c2ccc(SC)cc2)c/c(=N\c2ccc3c(c2)OCO3)c2c(C)oc(C)c12 9087905 KRUQXUDXAANWAV-XAYXJRQQSA-N 459.567 6.798 0 40 JKAB C[C@H]1CCCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccccc2)cn3Cc2ccccc2)C1 9119008 CISQUYRNVMUGKN-FQEVSTJZSA-N 490.600 5.258 0 40 JKAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccccc3C)no2)c1 9184991 INPCKWKYZNDMAL-UHFFFAOYSA-N 453.571 5.817 0 40 JKAB O=C(CSc1nc2c(c(=O)n1-c1cccc(Cl)c1)[C@H]1CCCC[C@H]1S2)NCc1ccccc1 9232055 WUMXWDAVDWTBJU-VQTJNVASSA-N 498.073 5.426 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9234624 MJSBKTGUIXMZQS-BDYUSTAISA-N 462.977 6.770 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(C)n1Cc1ccc(F)cc1 9253143 PNJVXEZWLDKLHZ-UHFFFAOYSA-N 461.566 5.256 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccc(Cl)cc2)cc1 9309262 BPMKROGVVNWOQZ-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(N(C)C)cc1 9327484 HWSHRYFTGHYBCB-LBXANLIVSA-N 472.610 5.891 0 40 JKAB COC(=O)c1c(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2 9339714 SWMPBHIIFBCHGG-UHFFFAOYSA-N 494.457 5.466 0 40 JKAB O=C(c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1)N1CCCc2ncccc21 9376315 DCXCSGXNMQVNAP-UHFFFAOYSA-N 483.593 5.070 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2cn(Cc3ccc(C)cc3)c3ccccc23)cc1 9391746 SLCNADXUXRJZPH-UHFFFAOYSA-N 458.583 5.906 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2COC(C)(C)C3)cc1 9452466 CWYBWSODGACIOB-UHFFFAOYSA-N 463.603 5.433 0 40 JKAB COc1cccc2c1OC1(CCC(c3ccccc3)CC1)N1N=C(c3ccccc3Cl)C[C@H]21 9462314 CLZBWRMKQUNWMJ-MCSXIPJESA-N 458.989 6.946 0 40 JKAB O=C1CCCN1c1ccc(NCc2nc3scc(-c4ccc(Br)cc4)c3c(=O)[nH]2)cc1 9469089 BGDATBMQYYSTSH-UHFFFAOYSA-N 495.402 5.153 0 40 JKAB O=c1c(Cl)c(N2CCC[C@H]2c2nc3ccccc3s2)cnn1-c1ccc(C(F)(F)F)cn1 9470797 XUAYCRIBFYNUIA-AWEZNQCLSA-N 477.899 5.251 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)cs1 9500791 OVWPBTVWIABOOB-OAHLLOKOSA-N 496.683 6.665 0 40 JKAB CCN(CC)C(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)n(C)c2ccccc12 9504926 RHZXPSFWDMYZDP-MUUNZHRXSA-N 451.570 5.259 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12)c1cc2ccccc2o1 9518544 BTWXMDFERHTXAP-UHFFFAOYSA-N 454.438 5.455 0 40 JKAB Fc1cccc(-c2nnc([C@H](Nc3ccc(Br)cc3)c3ccc(Cl)cc3)o2)c1 9561409 IVZDVHIXQVCAPD-LJQANCHMSA-N 458.718 6.493 0 40 JKAB Cc1ccc(NC(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c(Br)c1 9587210 UNYIJDKABBKSQK-UHFFFAOYSA-N 470.414 5.604 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccc(Cl)cc2)c1 9632861 SMGHNTHBSINKTA-UHFFFAOYSA-N 478.961 5.356 0 40 JKAB COc1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)cc2)cc1OC 9635788 DUSPYPQUTMRBIM-UHFFFAOYSA-N 491.547 5.659 0 40 JKAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc([C@H](C)Oc4ccc(F)cc4)o3)c2C)no1 9727282 ANBWSGMMYAPFTR-HNNXBMFYSA-N 456.499 5.028 0 40 JKAB CCN(CC)C(=O)CSc1nc2c(c(=O)[nH]1)[C@](CC)(C1CCCCC1)Cc1ccccc1-2 9730640 RLDJLWKCZVMGEX-SANMLTNESA-N 453.652 5.182 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3c(oc4ccccc43)c2=O)cc1 9834422 MKXFUYFUAHEMFB-UHFFFAOYSA-N 499.592 5.878 0 40 JKAB COc1cccc(-c2nc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)cs2)c1 9866224 CEUFYTKBUJPRRX-UHFFFAOYSA-N 485.034 6.270 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)o2)c1 9885101 PTBSESPWOKNDBE-KRWDZBQOSA-N 450.589 5.153 0 40 JKAB CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)OC)c3)C(=O)[C@H]12 9968539 AJRZDGXCGOEGCX-BAWWGMJKSA-N 471.940 5.087 0 40 JKAB CSc1ccc(CN(C)C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cc1 10144197 SMUZPSANGSNGBA-UHFFFAOYSA-N 499.061 5.712 0 40 JKAB COc1ccc(-c2nnc(S[C@H](CC(=O)NCCc3ccccc3)c3ccc(C)cc3)[nH]2)cc1 10381807 NCTONIUJIUTTSM-XMMPIXPASA-N 472.614 5.371 0 40 JKAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nc(C)nc3sc(C)c(C)c23)c1 12617256 PLJAVXBJLBTSTN-SFHVURJKSA-N 457.621 5.090 0 40 JKAB COc1ccc(Nc2ccc(NC(=O)c3cc4c(C)nn(-c5ccc(Cl)cc5)c4s3)cc2)cc1 12624271 VMCDBDIBYHSHBE-UHFFFAOYSA-N 489.000 7.053 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)c2cc3nc(Nc4ccccc4)sc3s2)cc1 12636775 YGEQSBNVNKYQBQ-UHFFFAOYSA-N 453.545 5.296 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)c3ccc(Br)cc3)cc2c1 12644287 JQOCJDKWLRAYMC-UHFFFAOYSA-N 493.376 5.889 0 40 JKAB CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(Br)cc2)c1CC 12650150 MVUQALHQTKUYBY-UHFFFAOYSA-N 455.352 5.308 0 40 JKAB C/C=C/C=C/C(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccc(OC)cc1 12660429 RSRVUUBTTLKLMC-NAOJHRSDSA-N 454.526 5.202 0 40 JKAB COc1cccc([C@H](CNc2nc(CN3CCC(C)CC3)nc3sc4c(c23)CCC4)N(C)C)c1 12690000 VMGJYUVBOXYHOS-QFIPXVFZSA-N 479.694 5.135 0 40 JKAB Cc1cccc(CCN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)Nc2ccccc2Cl)c1 12705285 KBKDZGGPHDXVDI-UHFFFAOYSA-N 474.004 6.384 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)o1)c1ccccc1 12751468 NTKKAAWVCAXPKG-INIZCTEOSA-N 476.533 5.098 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1 12860830 SBVSUFUWQLCFBF-UHFFFAOYSA-N 482.030 6.532 0 40 JKAB Clc1ccccc1-c1nnc(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)o1 12953394 DXEYIBVXVWEMDQ-UHFFFAOYSA-N 460.950 5.384 0 40 JKAB COc1ccc(-c2nn(CN(C)Cc3ccccc3Cl)c(=S)n2C2CCCCC2)cc1 13073802 KIEZQZCPVNCJMW-UHFFFAOYSA-N 457.043 6.338 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 13145832 MNIXZWABXDIWLR-HDICACEKSA-N 455.027 5.528 0 40 JKAB CC(=O)Nc1sc2c(c1C(=O)O[C@H](C)c1nc3scc(-c4ccccc4)c3c(=O)[nH]1)CCCC2 13146198 GLMFLRXHEJNKOK-CYBMUJFWSA-N 493.610 5.468 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)cc1 13147613 MXWADDCPXRZNBN-TVADFSRQSA-N 481.596 6.722 0 40 JKAB Cc1ccc(Nc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccc(C)cc3)cs2)cc1 13525063 AUCVNIYLLHUWPQ-UHFFFAOYSA-N 487.629 7.183 0 40 JKAB Cc1cc(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)n1C[C@@H]1CCCO1 13526566 ZDHXSLJKITZJAL-QHCPKHFHSA-N 471.626 6.316 0 40 JKAB Cc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)c3ccc(F)cc3)c3ccccc3)C[C@H]2C)cc1 13614758 LJJSBQGZUWOZSN-MNNSJKJDSA-N 478.567 6.961 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSCc2ccccc2F)ccc1Cl 13647924 YHPGNXOGWSPPEA-UHFFFAOYSA-N 493.025 5.252 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)cc1 13681539 CPVYDAASBGUJDH-UHFFFAOYSA-N 485.414 5.045 0 40 JKAB O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1 13803773 MIJLRWWICJZOLH-VOKWCDJLSA-N 489.314 5.682 0 40 JKAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 14117464 KXTCCXZEWDKYHO-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)c(C)c1 14154553 VRFXIJHLGOOEOJ-UHFFFAOYSA-N 450.894 5.288 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccc2c(Cl)cccc12 14269815 PMRREYDXKLAVJZ-UHFFFAOYSA-N 458.930 5.823 0 40 JKAB Cc1ccc(-c2cnc(CCC(=O)O[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 14706825 JNVYFUFMRZYVQJ-AWEZNQCLSA-N 480.870 5.825 0 40 JKAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1cccs1 15947645 IMMOFYMKWTUCHK-LRTDBIEQSA-N 468.600 5.981 0 40 JKAB S=C(Nc1ccccc1)Nc1nc(NC(=S)Nc2ccccc2)nc(-c2ccccc2)n1 16493443 RCOQWBMCGFUDNH-UHFFFAOYSA-N 457.588 5.156 0 40 JKAB CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1F 16688713 KRYDNCXBOXJGBS-JOCHJYFZSA-N 474.370 5.389 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1-c1ccccc1 16789314 UIXTVZCEWSPKJP-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(Cl)c(C)c3)CC2=O)c1 16902546 IBHUQKLPUCGMJX-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(C)c(C)c3)CC2=O)cc1 16902788 VMWXXEZOAYWQBU-NOZRDPDXSA-N 483.612 5.176 0 40 JKAB O=C(CSc1nccn2nc(-c3ccccc3)cc12)Nc1ccc(Cl)cc1C(F)(F)F 17191793 FIYRKEFVSIFAAD-UHFFFAOYSA-N 462.884 5.799 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c1C 19932347 VCSFCOWZWPFBGW-SFHVURJKSA-N 472.994 5.472 0 40 JKAB CSc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004972 WRONYUJHVNLNSN-SQJMNOBHSA-N 496.698 5.101 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(C)C)cc1 20009577 AHUDFUKIIUJRQO-QFIPXVFZSA-N 487.021 5.000 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cc3ccccc3cc2OC)cc1OC 20038522 RTNUGTGNQMOQFE-UHFFFAOYSA-N 484.552 5.090 0 40 JKAB CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(Cc2ccccc2)CC1 20168647 NKFAGOGNGAXIJI-UHFFFAOYSA-N 479.671 5.030 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nc2c1 20353340 DMCJNJDMUNXPST-GFGNLIMNSA-N 490.028 7.188 0 40 JKAB O=C(Nc1ccc(-c2noc(-c3ccccc3Br)n2)cc1)c1ccc2c(c1)OCO2 20508379 DJAQXNTYDHMJKQ-UHFFFAOYSA-N 464.275 5.147 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(C)cc3)c(=O)n2C)c1 21151970 OHOHUMGAIXVQKF-UHFFFAOYSA-N 482.656 5.117 0 40 JKAB Cc1ccc(C2=N/C(=C/c3cc4ccc(C)cc4nc3Sc3ccc(Cl)cc3)C(=O)O2)cc1 21595122 VMNFIXVPRJAKSH-BUVRLJJBSA-N 470.981 7.001 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22431939 RJLNSMFHRMDZJX-HXUWFJFHSA-N 471.022 5.338 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 22511270 ZAKHNXJEROQTHH-DEOSSOPVSA-N 452.576 5.209 0 40 JKAB Cc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 22928699 BBDMMYPGFUHCEP-MUUNZHRXSA-N 480.660 5.233 0 40 JKAB O=C(c1ccc(Cl)nc1)N(C[C@H]1CCCO1)c1nc(-c2cccc(C(F)(F)F)c2)cs1 26131669 WNFKDYWEDKWURH-MRXNPFEDSA-N 467.900 5.703 0 40 JKAB Cc1cccc(OCCCCCn2c([C@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c1 27789055 BZAOOSYYGFTQAB-DEOSSOPVSA-N 467.613 6.423 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](CC(C)C)c3ccccc3)ccc2C)c1 30855697 YGTFGPDSAVPMCS-DEOSSOPVSA-N 450.604 5.621 0 40 JKAB Cc1cc(I)ccc1NC(=O)COC(=O)c1ccccc1Nc1ccccc1 32124615 YFGHQQBKDIKLNC-UHFFFAOYSA-N 486.309 5.139 0 40 JKAB CCOC(=O)c1sc2nc(C)nc(Oc3ccc(-c4cnc(NC(C)=O)s4)cc3)c2c1C 32916232 PJGAGUVOIQZQLJ-UHFFFAOYSA-N 468.560 5.359 0 40 JKAB CC[C@H](C)NC(=O)c1ccc2c(=O)n(CC(C)C)c3nnc(SCc4cccc(Cl)c4)n3c2c1 32986302 HEOBZTAULJPJLD-INIZCTEOSA-N 498.052 5.174 0 40 JKAB CCCCC1CCC(C(=O)Nc2ccccc2SCc2cc(=O)n3cccc(C)c3n2)CC1 33026037 XVZVXXXBXWMHMC-UHFFFAOYSA-N 463.647 6.230 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc4oc(-c5ccccc5)nc4c3)o2)cc1C 33758491 KHFORFFXMXOTON-UHFFFAOYSA-N 467.550 6.498 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C#N)cc4)c3C)C(O)=NC2=S)cc1 33768705 OJURJRSBIXPUKQ-OEAKJJBVSA-N 454.555 5.200 0 40 JKAB CCCC/N=C1\S/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)N1CCCC 35041944 FOXAWLSPCVYKLJ-ACWMPWAISA-N 457.039 6.792 0 40 JKAB O=C(C[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1cccc(OC(F)(F)F)c1 39964028 LXPXFBIFKUTIIB-JOCHJYFZSA-N 494.473 5.094 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c2ccccc2)cc1 44900799 PSESIQPFQGUCGY-AREMUKBSSA-N 491.012 5.969 0 40 JKAB CC[C@@H](C(=O)N[C@@H](c1ccccc1)c1ccccc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 44946611 XIEYZZOPSKNLJP-UIOOFZCWSA-N 464.631 5.062 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H](C(=O)c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 49735341 NSZCLAUGMWAIBL-OJCCWABESA-N 492.556 5.323 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)NCc1ccc(-c2ccc(Br)cc2)o1 57317068 YGJONWUXJZEQIE-NYYWCZLTSA-N 491.179 5.810 0 40 JKAB COc1ccc(-c2noc(CCC(=O)N[C@H](CC(C)C)c3cccc(C(F)(F)F)c3)n2)cc1 58283327 XRHPYCCKNDLBBH-HXUWFJFHSA-N 461.484 5.600 0 40 JKAB O=C(Cc1ccc(NC(=O)c2ccc(Br)o2)cc1)Nc1nc2cc(F)c(F)cc2s1 62577271 VFCKKTIZKOSEKG-UHFFFAOYSA-N 492.301 5.364 0 40 JKAB CCOc1ccc(-n2cc(-c3nc(-c4ccc(SC)cc4)no3)c3ccccc3c2=O)cc1 67245226 PFFZPIZCMBYQBG-UHFFFAOYSA-N 455.539 5.828 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3cc(F)ccc3F)nc3ccsc3c2=O)cc1C 67689999 KFTHOIBWSCWRRH-UHFFFAOYSA-N 471.554 5.132 0 40 JKAB Fc1cccc(Cl)c1[C@H]1C=C(c2cccc(Br)c2)Nc2nc3ccccc3n21 101100300 FATMWMDOSSDTEY-HXUWFJFHSA-N 454.730 6.647 0 40 JKAB C[C@@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)c1ccccc1 102045991 INULRELTMTYKCU-HIUFNZKISA-N 494.636 5.749 0 40 JKAB CCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(CCc2ccccc2)n1 103298813 ZPOKSNPNIATQEM-UHFFFAOYSA-N 472.541 5.574 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)c1 106113599 JIYIOTWREZHFKD-UHFFFAOYSA-N 492.984 6.029 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCc1ccc(C)cc1 106759003 RQCQJTWVFJSJBH-UQQQWYQISA-N 475.566 5.698 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2ccccc2CC)c1 108266002 LQDSGYHBGCYHAE-DEOSSOPVSA-N 477.586 5.034 0 40 JKAB CC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118917130 UEAHDXNBOHLSCM-UPVMTCOCSA-N 490.728 8.186 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4)C3=O)cc2)c1 214480047 UFIOJOKZYGCUJC-HZHRSRAPSA-N 458.539 5.249 0 40 JKAB CCOc1c(Br)cc([C@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc1OC 222658447 BPRMVLIEEKPIBW-CCKFTAQKSA-N 462.413 5.231 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(Sc4ccc(Cl)cc4)cc3)N21 222689497 RPIHVOSPAHMHHA-SXSPYAJSSA-N 452.048 6.866 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 222748618 HRCQGLIULUSADE-OAQYLSRUSA-N 493.431 5.029 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 222867155 ZWALZQDXQORQSL-INIZCTEOSA-N 495.458 5.153 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)ccc1C 222932914 WGRLZCXDNKQHGR-FQEVSTJZSA-N 462.615 5.474 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccc2c(c1)CCCC2 223055778 PYGAMEIQIGWWFA-HHHXNRCGSA-N 490.669 6.173 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 223132558 UCHFCTJQNMANCP-HHHXNRCGSA-N 474.670 5.313 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)C)cc1 223184960 YLPPFNXAMKOAIM-OALUTQOASA-N 489.454 5.283 0 40 JKAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 223242118 UEHGOOWIQCLFPR-VXKWHMMOSA-N 485.451 5.028 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 223361684 XHBJZCVLGLJGQY-JOCHJYFZSA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 223421760 AJJTZFPBURGEJI-RBJSKKJNSA-N 472.629 5.237 0 40 JKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 223422147 MBZYRJURFYMCAW-LJAQVGFWSA-N 464.590 5.965 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 223610492 JRFMUPIJECZLGW-QHCPKHFHSA-N 461.071 5.605 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)NCCOc2ccc3ccccc3c2)c(Br)c1 223614125 UKJFGMBXGBLWIF-UHFFFAOYSA-N 456.380 5.474 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 223782432 AVWKEZZIDHNCET-JOCHJYFZSA-N 465.421 5.404 0 40 JKAB C[C@H](CNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 223790542 CNAIVOPDEOFCSD-QGZVFWFLSA-N 477.413 5.109 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 224017479 XCOXCECQOXXOEN-AWEZNQCLSA-N 471.812 5.358 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1OCC 224045081 DSVNTSFECMWGQN-LJQANCHMSA-N 489.056 5.402 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccc(C(C)(C)C)cc1 224187127 YJIZOBAASHAHMH-UHFFFAOYSA-N 481.592 7.616 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 224220584 XCBFOPUWNCFKDN-RRPNLBNLSA-N 452.627 6.283 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)c1 224249766 BLRRKFIEUHLUPF-DNQXCXABSA-N 499.548 5.224 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1C 224279238 BPLRRPRBFZVMTR-RPWUZVMVSA-N 460.006 5.715 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c1 224361910 SFHIFSBORKPDGD-KAYWLYCHSA-N 452.627 6.481 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 224379878 RXOWMNSXGKIVDT-IZZNHLLZSA-N 457.574 6.781 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 224384648 RVQQNMGMEYPPRA-GOSISDBHSA-N 493.475 5.859 0 40 JKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224399870 CTQOXHVGDSELED-UHFFFAOYSA-N 462.958 5.645 0 40 JKAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Cl)cc1 224458599 UQDBPLVJBXHZJG-ZEQRLZLVSA-N 460.990 5.711 0 40 JKAB CCCC[C@H](CC)CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 224498466 QDVKUEDTIKDOHV-CPJSRVTESA-N 486.678 5.273 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccccc1C(C)C 224569648 MEGFHQJMFBXCFR-UHFFFAOYSA-N 493.047 6.404 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCCC1 224679020 XGUNRCSREAQPKG-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224721479 ATXISABZLXMAKY-HSZRJFAPSA-N 450.623 5.329 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 224810122 PBTHOZTZHQTAFN-FQEVSTJZSA-N 479.020 5.738 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2CC)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224832784 SJRJXUKOKVQBNC-UHFFFAOYSA-N 487.021 5.374 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2cccc(Cl)c2)cc1 224902227 YXDAJWFJRZXQMQ-UHFFFAOYSA-N 484.021 5.083 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)o2)cc1 224919246 QQWLUQSPUNMHGE-UHFFFAOYSA-N 486.877 7.332 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)NCc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 224931001 UJVGMUPSMOVADV-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)C 224956132 KGDWJPDNTROLID-MHZLTWQESA-N 490.619 5.493 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 224956789 HUZAUPPXXYKYHL-RUZDIDTESA-N 466.984 5.186 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1Cl 224965953 VMWFNUOAEZHZQV-BJKOFHAPSA-N 478.980 5.851 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 225189230 IBBCLSIDMARVLH-DEOSSOPVSA-N 456.627 5.483 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 225332489 HLTTWGXWPDHMEX-OAQYLSRUSA-N 451.394 5.014 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 225369779 NWPBOHBMAJKQSI-MHZLTWQESA-N 460.593 5.233 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 225587968 RWXQUYMCZRDWLK-VGOFRKELSA-N 481.489 5.949 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1)Nc1ccc(F)cc1 225588389 RCIVQGPIKAREBC-LOSJGSFVSA-N 477.609 5.139 0 40 JKAB CC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C(=O)OC 225779728 UVKLEQPPOCNTHZ-HNNXBMFYSA-N 480.388 5.644 0 40 JKAB CC(C)(Cc1ccccc1)NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 225853806 HJXMSWXKJDYIEE-UHFFFAOYSA-N 491.440 5.326 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@@H]2c3ccccc3C=NN12 253487590 MDWKFJXQRZSVAR-WIQGVFEGSA-N 497.554 5.169 0 40 JKAB C[C@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(F)c(Cl)c3)ccc2O1 257264342 LTYZXUYSPFKAFC-SANMLTNESA-N 485.914 5.282 0 40 JKAB COc1ccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cccc5ccncc35)C4)CCOCC2)cc1 257316047 VDXIMLDBXIBSKX-UIOOFZCWSA-N 470.613 5.304 0 40 JKAB Cn1cc(CCC(=O)N2CCC[C@H]2c2ccc(CNC3CCCCCC3)cn2)c2ccccc21 257332149 XVXWNRQAYISRCF-NDEPHWFRSA-N 458.650 5.682 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccc(F)cc2)cc1 408549527 ZLXVUJDLHGIDPE-UHFFFAOYSA-N 476.957 5.020 0 40 JKAB CC1=NN(C(=O)COc2ccc(C3CCCCC3)cc2)[C@](O)(c2ccc(Br)cc2)C1 408563339 LFQNKCWNSNFOAZ-XMMPIXPASA-N 471.395 5.329 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)cc1 408637880 NRPUAJIPPQHNRF-GMAHTHKFSA-N 471.553 5.572 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4c(C)cccc4C)C3)cc2)c1 408642529 OTEXGJOUELBYDV-QFIPXVFZSA-N 456.586 6.519 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N([C@@H](C)c4ccccc4)C3)c2)c(C)c1 408650174 ZPZJGUOIBNXRRU-REWPJTCUSA-N 455.558 5.104 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 408667432 QQXJUHCNGIXUDE-WSCWJOSJSA-N 486.008 6.062 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)C(=O)[C@H]2C1 408681038 IWXIYIYBEYLNCT-RPBOFIJWSA-N 452.510 5.577 0 40 JKAB Cc1cccc(Cl)c1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2cccc(Cl)c2C)n1 408699809 ZMTJRTAAGIFRDR-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704860 UNMAZBMKWQSBHJ-QHCPKHFHSA-N 491.827 6.673 0 40 JKAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)S1 408804087 CQBIVCGLNQPOPM-UHFFFAOYSA-N 491.011 6.862 0 40 JKAB O=C1OC(c2sc3cc(Cl)ccc3c2Cl)=N/C1=C/c1ccc(Br)cc1 408840354 AYLAZXQYVANLNT-NTUHNPAUSA-N 453.144 6.315 0 40 JKAB CCOc1cc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)ccc1OC(=O)c1cccc(C)c1 408843558 MCOKBNCIZXLICW-LRXQLKOGSA-N 453.494 5.623 0 40 JKAB O=C1N/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C(=O)N1c1ccccc1 409014828 LHJWHKKNRKGVIU-LFVJCYFKSA-N 499.364 6.279 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)c1 409105527 KTRWSQRHQCVLEE-HMAPJEAMSA-N 452.000 7.036 0 40 JKAB O=C(O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21 409129006 LOQUYQRBLJMKSN-LSCVHKIXSA-N 461.326 5.269 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)NCc4ccco4)c4ccccc34)C2=O)cc1 409131612 JBANZJGMBKZCBJ-QRVIBDJDSA-N 471.538 5.100 0 40 JKAB O=C(Nc1cccc(C(=O)O[C@@H](C(=O)c2ccc(Cl)cc2)c2ccccc2)c1)c1ccccc1 409173380 LOAYLTXMIMPWKW-AREMUKBSSA-N 469.924 6.373 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N1CCN(c2ccccc2)CC1 409183692 UFBRYEXHMSNXKO-NEEDUVGISA-N 463.625 5.946 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C1=O 409238086 BXRQFDOGKVUEDQ-WOJGMQOQSA-N 480.355 5.622 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3C)ccc2C)c1 409411447 WZHHLWTWQQBMMC-UHFFFAOYSA-N 482.671 5.384 0 40 JKAB O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 612358213 KIXPIFMLFCXWNT-JOCHJYFZSA-N 497.532 5.858 0 40 JKAB O=C1C[C@@H]2CCN(C(=O)Nc3ccc(F)cc3F)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 1534646760 TVMLWXSHMLUESH-PMACEKPBSA-N 499.558 5.140 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C(C)C)C3=O)CC2)cc1 2037884856 BHDWTFLLBGXUIY-UHFFFAOYSA-N 462.634 5.260 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(Br)c(C)c4)sc3n2)cc1OC 661381 WFENZFJQWIPOEP-UHFFFAOYSA-N 498.402 5.886 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC3CCCCC3)cc2c1 879571 FDQUKGVKKRQIKB-UHFFFAOYSA-N 467.610 5.275 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1-c1ccccc1 906794 ZZSLWIGBWZWWJJ-UHFFFAOYSA-N 450.951 5.327 0 40 JKAB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(Br)c2)n2nc(-c3ccccc3)nc2N1 949735 LHFZAUGFIPSWBZ-OAQYLSRUSA-N 487.361 5.030 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 1092496 GOUUMBDMCAIONQ-FCCHYQJHSA-N 496.006 6.446 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OCc1cccc(OC)c1 1322117 BPKMDWPTGGJWSV-UHFFFAOYSA-N 458.510 5.771 0 40 JKAB biogenic COc1ccc(Cn2nnnc2[C@@H](C(C)C)N(Cc2cccnc2)Cc2ccccc2Cl)cc1 1338435 UXGPEWAZDVZABJ-RUZDIDTESA-N 477.012 5.178 0 40 JKAB COc1ccc(-n2ncc3c(SCC(=O)Nc4ccccc4-c4ccccc4)ncnc32)cc1 1346610 CYLCBJXGEMSKRD-UHFFFAOYSA-N 467.554 5.222 0 40 JKAB COC(=O)c1ccc(Oc2coc3cc(OCc4ccc(F)cc4Cl)ccc3c2=O)cc1 1447879 WAUREIJJTORRCE-UHFFFAOYSA-N 454.837 5.743 0 40 JKAB biogenic CCc1ccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)cc1 1953932 BFSRURYEGAHZGS-UHFFFAOYSA-N 473.960 5.241 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc2c1CCCCCCCCCC2 2080263 CLGWVGZEMYSFBV-UHFFFAOYSA-N 482.473 7.703 0 40 JKAB CC(C)OC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CC[C@H](C)C2 2084791 LMUBCVDFMPFYKI-STQMWFEESA-N 470.418 6.151 0 40 JKAB Cc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@@H](C)C3)c2ccccc2n1 2086160 GBNMLQNMHDIVPV-GOSISDBHSA-N 498.648 7.214 0 40 JKAB COc1ccc(CNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc4c(c3)OCO4)n2)cc1 2130766 KLPVCASXWMEBPG-UHFFFAOYSA-N 451.482 5.050 0 40 JKAB biogenic CCOc1ccc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 2217539 JIUIHEMSMYKNDO-AREMUKBSSA-N 483.564 5.605 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 2227487 KOJFXNCSSQCVHV-DEOSSOPVSA-N 498.560 5.868 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1F 2343115 XSOQXEJMOOZGEF-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1 2594287 PAZCXRIVEXRGKW-UHFFFAOYSA-N 493.595 6.020 0 40 JKAB Cc1cccc(C)c1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccc(Cl)cc1 2699222 APZQJRYNXYJJCQ-UHFFFAOYSA-N 497.041 6.408 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2c1CCCCC2 2757081 BDQYPFQVSQHGJZ-UHFFFAOYSA-N 476.623 6.723 0 40 JKAB Cc1c(Cl)c(=O)oc2cc(OCc3ccccc3Cl)cc(OCc3ccccc3Cl)c12 3218400 OPOCRJIYOXRCMF-UHFFFAOYSA-N 475.755 7.220 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N(C1CCCCC1)C1CCCCC1 3272040 XGSDHCZSAWMQMM-UHFFFAOYSA-N 474.674 6.520 0 40 JKAB COc1ccc(-c2nnc(SCc3ccc(Br)cc3F)n2C2CCCCC2)cc1 3277321 KOALEWRGLJGYMM-UHFFFAOYSA-N 476.415 6.653 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1 3282444 QGXBXFJAKPOMJO-UHFFFAOYSA-N 496.897 6.261 0 40 JKAB COc1ccc(-c2nc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)sc2C)cc1 3284136 PTDZBFWRLPFKIE-UHFFFAOYSA-N 484.002 6.347 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3-c3ccccc3)cc2)cc1 3289738 BUJRDHLVWWJZPY-UHFFFAOYSA-N 488.565 5.181 0 40 JKAB O=C(N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 3304855 JEODMBMTFVMHKJ-CQSZACIVSA-N 499.620 5.001 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)c1C 3336117 RSNGZWUSOSOCOC-UHFFFAOYSA-N 479.989 5.221 0 40 JKAB O=C(CNc1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1)NC1CCCCC1 3344243 UZSKBPVVUFNVOA-UHFFFAOYSA-N 471.317 6.121 0 40 JKAB COC(=O)c1cc(Br)cc(Br)c1NC(=O)c1ccc2ccccc2c1 3356330 GHSULRWXDXSFAF-UHFFFAOYSA-N 463.125 5.404 0 40 JKAB COc1cccc2cc(C(=O)Oc3ccc(Oc4ncc(Cl)cc4Cl)cc3)c(=O)oc12 3622658 VKXINOJAQZSAPX-UHFFFAOYSA-N 458.253 5.515 0 40 JKAB CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)nc1C 3643213 WEUOZQJINORQHT-OAQYLSRUSA-N 458.539 5.634 0 40 JKAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3n2)cc1 3651147 XKEUVPMDFOVRNH-KQWNVCNZSA-N 492.000 5.848 0 40 JKAB CCOC(=O)C(C)(C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OCC)cc1 3658784 SNZLTISOOISTOV-UHFFFAOYSA-N 461.587 5.920 0 40 JKAB CCOc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccccc4C)sc3n2)cc1 6090162 BPRRJUHDODAAQL-UHFFFAOYSA-N 479.605 7.172 0 40 JKAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)c1ccccc1 6144535 AHIFDVPPABCIJE-CQSZACIVSA-N 478.353 5.222 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OC(=O)c1cccc2ccccc12 8383432 LRRTWKQBMJZGSY-ONUIUJJFSA-N 492.556 5.228 0 40 JKAB CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C(C)(C)C)oc2cc1OC(=O)C(C)(C)C 8738464 JPXQBDMZYMNWRP-UHFFFAOYSA-N 460.574 6.158 0 40 JKAB biogenic Cc1cccc(C)c1C(OC(c1c(C)cccc1C)c1c(C)cccc1C)c1c(C)cccc1C 8748821 CWAFQEOASGMELT-UHFFFAOYSA-N 462.677 9.050 0 40 JKAB CC(C)N(C(=O)Cn1c([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21)c1ccccc1 8755986 XUDRXXSUUPGVPU-HXUWFJFHSA-N 487.003 5.652 0 40 JKAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@@H](C)Cc4c[nH]c5ccccc45)ccc23)cc1 8764499 VEJKISWQFYISIQ-SFHVURJKSA-N 482.536 5.076 0 40 JKAB biogenic CSc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)c1 8810417 WHEIEDBPLRCSFU-UHFFFAOYSA-N 450.944 5.254 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3cc(C)cc(C)c3)nc2c1 8832088 IKLGQKAYYCBOML-UHFFFAOYSA-N 451.320 6.135 0 40 JKAB CC(C)(C)OC(=O)N1CCC(c2nnc(SCc3ccc(Br)cc3)o2)CC1 8844277 WOKKUUHUNAXPAZ-UHFFFAOYSA-N 454.390 5.239 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)n1C 8861143 JXIPVGVAMWOUKT-LJQANCHMSA-N 481.965 5.100 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(C(C)C)cc2)cc1OCCC 8867911 WOJSPDJYFXNCJI-SFHVURJKSA-N 467.566 5.844 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc(OCC)c1OCC 8902927 WOVCRCVNWODGJW-UHFFFAOYSA-N 488.584 7.067 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2ccc(Cl)cc2)cc1 9030485 KFZRUFBVGBJLPM-UHFFFAOYSA-N 468.941 5.466 0 40 JKAB CCCCn1c(SCc2nnc(-c3ccc(Br)s3)o2)nnc1[C@@H](CC)N(C)C 9052253 APSVPGPBVGABCH-GFCCVEGCSA-N 485.477 5.257 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)cc1 9103250 PCSWBJOZOYJNAS-SJORKVTESA-N 472.058 5.788 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1 9115012 ZOIHLJZEVLRTTE-AREMUKBSSA-N 465.532 5.240 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3n2)cc1 9226581 CGKYXMWAOKYGSE-UHFFFAOYSA-N 491.035 6.732 0 40 JKAB COc1ccc([C@H]2CCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)c(OC)c1 9257942 LEHIQDCJLOQPKJ-KCQSEKJDSA-N 495.576 5.361 0 40 JKAB COc1cccc(NC(=O)[C@@H](C)Sc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c1 9284241 RKMIMCKNEDFDHE-OAHLLOKOSA-N 477.611 5.064 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1 9308960 GSOSMVARMBWZAL-UHFFFAOYSA-N 483.424 6.534 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1 9335848 YBQPDQRXXLYNGV-UHFFFAOYSA-N 487.644 5.417 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12)c1ccc(-c2ccccc2)cc1 9344149 DESGVHJIGVRAPG-UHFFFAOYSA-N 450.469 6.744 0 40 JKAB CCCCCOc1ccc([C@H]2Oc3ccc(OC)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9435947 RSTGAMUYUHYWCN-LMSSTIIKSA-N 472.585 6.515 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2ccc(NC(C)=O)cc2)cc1OC 9466237 AWVKYTJSYYPPGS-OAQYLSRUSA-N 495.626 5.194 0 40 JKAB CC(C)[C@@H](C)NC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 9507277 NBAARZSJKNMVRD-MRXNPFEDSA-N 473.440 5.009 0 40 JKAB COc1cc(NC(=O)c2c(-c3ccccc3)noc2C)c(OC)cc1NC(=O)c1ccccc1 9553362 JATAXLCXVISVJM-UHFFFAOYSA-N 457.486 5.172 0 40 JKAB C[C@@H]1CCC[C@@H]2CCCN(C(=O)c3cc4nc5c(c(C(F)(F)F)n4n3)CCc3ccccc3-5)[C@H]12 9556237 QWOOILJBKHEBRB-QDOIMOTRSA-N 468.523 5.555 0 40 JKAB O=C(CSC1=NC2(CCCC2)N=C1c1ccc(Br)cc1)Nc1ccc(F)cc1 9599249 XJPCDROEZOEFKR-UHFFFAOYSA-N 460.372 5.432 0 40 JKAB CCC(=O)Nc1ccc(-c2nnc(SCc3cccc(Cl)c3)n2Cc2ccccc2)cc1 9833772 HEGBWZGEBSOSJC-UHFFFAOYSA-N 463.006 6.288 0 40 JKAB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1cccc(C)c1 9934697 ONWUTAUXWVJFNQ-SANMLTNESA-N 481.556 5.102 0 40 JKAB C[C@H](NC(=O)CSc1nnc(COc2ccccc2Cl)n1C)c1cccc2ccccc12 9951702 UWXFCJRIIDCHKJ-INIZCTEOSA-N 466.994 5.170 0 40 JKAB CCN(C(=O)CSc1nnc2n(CCC(C)C)c(=O)c3ccccc3n12)c1cccc2ccccc12 10058656 NTJHCCDEONXLBY-UHFFFAOYSA-N 499.640 5.389 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccccc1Oc1ccccc1 10315302 OHHARKVCABQKDF-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB CC(C)c1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n1 12007889 YEMUSPNJPBIGKL-UHFFFAOYSA-N 491.979 5.443 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2sccc2C)cc1 12478015 MWOMKAVJWNACCE-DEOSSOPVSA-N 482.671 5.893 0 40 JKAB CC(C)(C)C1CCC(C(=O)O[C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)CC1 12604165 MIYRXSMKZWTVAP-IRZJEQJZSA-N 495.969 7.434 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 12604210 LASUFLCSZNEZQW-PBEJRMEISA-N 478.511 6.005 0 40 JKAB Cn1ccnc1C(=O)c1cc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccccc12 12620450 GEZVSPZZBWCDLY-UHFFFAOYSA-N 471.369 5.237 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(SCCC(N)=O)n1-c1ccc(Oc2ccccc2)cc1 12636581 JXJIDTHUXBJLRC-UHFFFAOYSA-N 480.977 5.356 0 40 JKAB C[C@H]1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc2S1 13010001 QTBCOLYNCZQFFI-INIZCTEOSA-N 498.592 5.024 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(Cl)c2)c1OC 13025965 IHHNAOVQDQPSLO-HSZRJFAPSA-N 482.964 5.397 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCCOc2ccc(Cl)cc2)cc1 13039897 IUMFRGNOELZFNW-UHFFFAOYSA-N 455.963 5.615 0 40 JKAB Cn1c(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)nnc1-c1ccc(F)cc1 13120500 PAMCNVFGPFJSKQ-OAQYLSRUSA-N 476.602 5.594 0 40 JKAB COc1ccc(-c2c(C)nc(N)nc2-c2ccc(OCc3ccc(C)cc3)cc2O)cc1OC 13125508 SHWMPMFIMLFNSG-UHFFFAOYSA-N 457.530 5.311 0 40 JKAB aggregator CCCOP(=O)(OCCC)[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1 13133222 KFOIZAWOWBSQPV-QHCPKHFHSA-N 465.483 5.187 0 40 JKAB Cc1sc2nc(S[C@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n(C(C)C)c(=O)c2c1C 13134624 QAWNFDZYUYBTHC-SFHVURJKSA-N 487.622 5.108 0 40 JKAB COc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c(OC)c1 13142029 ZLGDAYSGGKNDOW-UHFFFAOYSA-N 461.901 5.612 0 40 JKAB COc1cc(CN(C)C(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)ccc1OCc1ccccc1 13165014 BLSYZIZGHYIZLH-XMMPIXPASA-N 487.600 5.177 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cc(C)ccc2OC)cc1 13498052 JHZCSGDLPBOZDQ-MHZLTWQESA-N 492.641 5.450 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13499293 CQZYMEUVYPAEIW-RUZDIDTESA-N 490.677 5.933 0 40 JKAB COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@]32c2ccccc2)cc1 13619137 UXUOYKZOFGFALT-YCVRVPNXSA-N 494.522 5.207 0 40 JKAB CCCCN1C(=O)[C@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 13635402 KNHGZAGQJFKZGN-LJAQVGFWSA-N 470.617 5.459 0 40 JKAB CC[C@@](C)(CC(=O)NCC[C@H](c1ccc(OC(C)C)cc1)c1ccccc1OC)c1ccccc1 13748854 QEQCODGCONSALT-JOMNFKBKSA-N 473.657 6.879 0 40 JKAB Cc1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c2c(C)nn(-c3ccccc3)c2n1 13960958 BTJJRUGXYXAGAX-UHFFFAOYSA-N 493.533 5.014 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc2c(c1)CCCC2 14069040 OYJNUACYXAAHEO-INIZCTEOSA-N 450.583 5.267 0 40 JKAB Cc1ccc(OCC(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)c(C)c1 14272043 JBWWBYFIESBINF-UHFFFAOYSA-N 457.382 6.904 0 40 JKAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(-c2cccc(Cl)c2Cl)o1 14272466 RWCPQHPAODARNQ-UHFFFAOYSA-N 465.361 7.782 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cc(Cl)ccc1Cl 14275441 YIEKSECHLIEAKH-UHFFFAOYSA-N 475.788 6.317 0 40 JKAB COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(C)cc2)cc1OC 15778246 AQIKIMUDOWBQID-QHCPKHFHSA-N 476.573 5.403 0 40 JKAB Cc1ccc(Nc2cc(N(C)[C@H](C)[C@@H](O)c3ccccc3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 16040208 LYVPVJUAXBUHNB-SONOPUAISA-N 489.575 6.650 0 40 JKAB biogenic COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C)cc3)n2)cc1Br 16291963 CRYRNCNMIPIXDV-UHFFFAOYSA-N 462.394 5.016 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)Nc1cccc(C(F)(F)F)c1 16688148 JSAOKXWTYLLXCT-UHFFFAOYSA-N 487.478 6.399 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc(Oc2ccccc2)c1)N(CCO)C3=O 16753308 PUBKKPCGICZSCL-QHCPKHFHSA-N 461.901 5.085 0 40 JKAB COc1ccc(NCc2nn(CC(=O)c3ccc(Cl)cc3)c(=S)n2-c2ccccc2)cc1 16769397 QPHZGFWUBBZNRQ-UHFFFAOYSA-N 464.978 5.560 0 40 JKAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)COc4ccc(C(C)C)cc4)ncnc32)c(C)c1 17026076 YXLNQRLZBFOLLG-UHFFFAOYSA-N 495.587 5.067 0 40 JKAB O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 17782430 PAYZITFDTRNZCS-NEWJYFPISA-N 489.358 5.266 0 40 JKAB Cc1[nH]c2ccc(OCC(C)C)cc2c(=O)c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 19793636 AYQKWFOAWGGBNV-UHFFFAOYSA-N 495.667 5.779 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(C(C)(C)C)cc3)o2)nnc1-c1ccc(NC(C)=O)cc1 19929366 VZAWFERUANSHHL-UHFFFAOYSA-N 476.606 5.563 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(Cc1ccc2c(c1)OCO2)C3 20403814 GCUHMZMSOOBFBY-UHFFFAOYSA-N 475.928 5.426 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 20461085 BXMLZQDNEIWJED-DEOSSOPVSA-N 487.021 5.667 0 40 JKAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 20484618 QJFPSAWEKUGVFC-HSZRJFAPSA-N 488.993 5.254 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 20485049 SWTJCMCXLKWAIK-QGZVFWFLSA-N 472.994 5.339 0 40 JKAB COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 20491294 SZBVYAZTNGMYMI-RPBOFIJWSA-N 498.608 5.182 0 40 JKAB CC1CCN(c2nc3nccc(-c4ccc(OCc5ccc(Cl)cc5)cc4)c3c(=O)[nH]2)CC1 22606942 UOMCENMLNHFTDZ-UHFFFAOYSA-N 460.965 5.454 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=S)NC(=O)c2cccc3ccccc23)cc1 22705646 IPMDNFYRYSGAEO-UHFFFAOYSA-N 469.566 5.133 0 40 JKAB CCN(CC)Cc1ccc(NC(=O)c2cc(Br)cc(Br)c2OC)cc1 22706220 VZJUCRFURJVCEF-UHFFFAOYSA-N 470.205 5.314 0 40 JKAB CC(C)CNC(=O)C1CCN(C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)CC1 24972048 UDPAYBZXDMAOJR-UHFFFAOYSA-N 494.433 5.289 0 40 JKAB COc1ccccc1NC(=O)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccc(C)cc4)cn13)CCCC2 27299838 JSXGKGLCFPPHEH-UHFFFAOYSA-N 493.582 7.120 0 40 JKAB O=C1CN(C(=O)COc2ccc(Cl)cc2)[C@H](c2ccc(F)cc2)c2ccc(Cl)cc2N1 28047974 MTWIKPNBHLMCTO-HSZRJFAPSA-N 459.304 5.082 0 40 JKAB Cc1ccc(Nc2nc(C)c(NC(=O)c3ccc(Cl)cc3)c(Nc3ccc(C)cc3)n2)cc1 28049277 SARPCNKROSNKQE-UHFFFAOYSA-N 457.965 6.795 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1Br 32116568 PLJVHYIFFSOFQV-UHFFFAOYSA-N 493.977 5.331 0 40 JKAB O=C(NC[C@@H](c1ccccc1Cl)N1CCCCCC1)c1cc(-c2ccc3c(c2)OCCO3)on1 32622674 LTHLUVOMOFDWAP-QFIPXVFZSA-N 481.980 5.113 0 40 JKAB C[C@@H](c1nnc(SCCCC(=O)c2ccc(Br)cc2)n1-c1ccc(F)cc1)N(C)C 32691326 BIYLALZCFPIRPL-HNNXBMFYSA-N 491.430 5.547 0 40 JKAB O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)[C@@H]1CCCCN1C(=O)c1cccs1 32908283 PKNOJTXLCHLHIL-URXFXBBRSA-N 457.599 5.172 0 40 JKAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccc(C(C)C)cc4)nnc23)c1 32957391 PYOUSRUOKGJZPF-UHFFFAOYSA-N 497.624 5.504 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(Cl)c4)cc3s2)cc1C 33000774 GPSIINYWILPHJP-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB CCCCOc1ccc(/C=C2\C(=O)N(c3ccc(OCCC)c(OC)c3)C(=O)N=C2O)cc1OC 33406960 ALYYLONSTCWIPR-RGEXLXHISA-N 482.533 5.178 0 40 JKAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc(OC(F)(F)F)cc3)C[C@H]12 35982247 SUURMYYZEKZULM-ULOGASPESA-N 462.552 6.551 0 40 JKAB Cc1ccc(-c2cc3c(SCc4nc(-c5cccc(Cl)c5)oc4C)nccn3n2)c(C)c1 38651991 ULWMMKBALNWXQS-UHFFFAOYSA-N 460.990 6.922 0 40 JKAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 38771753 RXKAJEZPJWJKIL-OAQYLSRUSA-N 493.412 5.899 0 40 JKAB CCOc1ccccc1NC(=O)c1cn(Cc2ccc(NC(=O)CC3CCCCC3)cc2)cn1 49422107 OVNDAMBBTYBIPX-UHFFFAOYSA-N 460.578 5.491 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](c2ccccc2)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c1 58158654 WMANKICZALCTRO-NDEPHWFRSA-N 466.585 5.504 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc2oc(-c3ccccc3Br)nc2c1 59477604 OXASMXWWBMIMRX-NTCAYCPXSA-N 485.337 7.169 0 40 JKAB Cc1cc(NCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)ccc1N1CCCC1=O 62375241 IISNNTQRVSJODK-QHCPKHFHSA-N 476.964 5.158 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)ccc1C 67217078 CGBGNRHWTBJFMM-UHFFFAOYSA-N 486.018 5.457 0 40 JKAB COc1cc(-c2noc(-c3cn(-c4ccc(C)cc4)c(=O)c4ccccc34)n2)cc(OC)c1OC 67245253 DWQMBUICDWTSOK-UHFFFAOYSA-N 469.497 5.042 0 40 JKAB CC[C@H](C(=O)N1CCC(NC(=O)c2cnn(-c3ccc(C)cc3)c2C(F)(F)F)CC1)c1ccccc1 68821646 JSRNDGCRVMAFSY-QFIPXVFZSA-N 498.549 5.114 0 40 JKAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N2CCC(Nc3ccccc3Cl)CC2)CC1 69946821 DNIBQVKHUOEWRX-UHFFFAOYSA-N 493.957 5.314 0 40 JKAB Cc1c(CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 79189465 JIAANJPLIOZPLQ-YADARESESA-N 478.633 5.377 0 40 JKAB biogenic CS(=O)(=O)c1ccc(-c2cc(C(=O)c3ccc(Cl)cc3Cl)sc2N2CCOCC2)cc1 85430431 CATLTNJDQFIMRM-UHFFFAOYSA-N 496.437 5.193 0 40 JKAB Cc1cc(C)c(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)c(C)c1 96791725 JFEJDPZSSDQMOB-JRFVFWCSSA-N 491.385 5.425 0 40 JKAB COc1cc([C@H]2C3=C(O)C[C@@H](c4ccc(O)cc4)CC3=Nc3c2c(C)nn3-c2ccccc2)ccc1O 102718990 LPUDVUJEPXJHEX-WTYVLRPYSA-N 493.563 6.208 0 40 JKAB Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)Nc5ccc(I)cc5)(C4)C2)C3)cc1 102972980 VVRNYNZVASKZMH-JSODFGIGSA-N 471.382 6.076 0 40 JKAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(C(C)(C)C)cc1)CC2 103079667 GGXKEYPDAWHTHM-FBKQIBBUSA-N 499.611 5.410 0 40 JKAB CC[C@@H]1CCCCN1C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(C)cc1)CCC2 103084017 NYIOKAVCZAGTPV-MPMADDBASA-N 482.624 6.368 0 40 JKAB COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 104157799 MUSPAUUOHCVBIP-MHZLTWQESA-N 452.554 6.802 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1ccc(F)cc1Cl 106734688 YLMKOFJHBQOUDK-JJFYIABZSA-N 471.912 6.434 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Br)c2)cc1 107967701 AWUFZDCLXQBCKU-UHFFFAOYSA-N 459.771 6.041 0 40 JKAB CC(C)CCn1c(SCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nc2cc(Cl)ccc2c1=O 108876999 KXUGVRWDUMTELB-YLAKUSLOSA-N 462.059 5.129 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 222704885 CUKAHZBPRWEIOF-HXUWFJFHSA-N 451.394 5.013 0 40 JKAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc2c(c1)CCCC2 222967064 FUQOCEJTHUWJQW-KRWDZBQOSA-N 469.006 5.511 0 40 JKAB COc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1OC 223016655 JOYQNUWVONOKQU-INIZCTEOSA-N 495.447 5.275 0 40 JKAB COc1ccc2c(c1)[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C)CC(C)(C)O2 223073586 VFDNMHYUOXMZOL-AMCKHAKVSA-N 476.598 5.255 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1C1CCCCC1 223111802 NZAPLKJDNBXTPE-KAYWLYCHSA-N 452.627 6.331 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 223285122 ZVTJCGDLJFGNOW-HNNXBMFYSA-N 487.880 6.073 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 223313824 RJUGWFBEOQHHBH-RXFWQSSRSA-N 497.466 6.091 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223356323 MSROYGWOLPHFHY-QFIPXVFZSA-N 495.516 6.588 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 223396887 SNCZFASBGPECDR-DEOSSOPVSA-N 457.058 6.118 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl 223426301 RWKOJKDXMPGOJV-ZBLYBZFDSA-N 495.038 5.885 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cc2)cc1 223430568 LJXSBPILOOHULY-UIOOFZCWSA-N 454.599 5.362 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 223490275 ZGSBLKFEGWMJLM-AMGIVPHBSA-N 477.048 5.827 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 223580904 XGUCVKNMSSIWKV-LJQANCHMSA-N 484.584 5.542 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 223582880 HMOBYLKPTKUFCU-OAQYLSRUSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 223627946 OFEJPYIAHLMKIK-NEKDWFFYSA-N 491.075 6.136 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 223686623 PJDSGNGSQFCHGM-QDPGVEIFSA-N 490.619 5.540 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1ccccc1 223893481 CNOUHQIVRUJWRG-WUFINQPMSA-N 481.669 5.791 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224065442 RNTNXEHRMKSPSQ-GDLZYMKVSA-N 470.657 5.975 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 224084048 WJYPFCLXWRQBBV-KRWDZBQOSA-N 465.034 5.683 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224226190 HYUKWORWTUHSFM-AREMUKBSSA-N 472.629 5.237 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(CSc3ccc(Cl)cc3)c2)cc1 224351059 CWMLMMKUCQOJFR-UHFFFAOYSA-N 455.963 6.070 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224386627 HAFPCFVFAOAGDT-RRPNLBNLSA-N 496.636 5.959 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 224388583 MTNAQARBOKSYMT-RUZDIDTESA-N 481.011 5.576 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2sccc2C)cc1 224658247 KPJBJFCEZBHDNO-DNQXCXABSA-N 457.624 6.729 0 40 JKAB Cc1ccc(CN(C(=O)CCSCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224751654 XPZWPQYPBSKZKI-JOCHJYFZSA-N 452.664 5.485 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224761078 HOJBKTGUZFLFAE-GOSISDBHSA-N 493.500 6.093 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224816560 VYVJCRMHZDNUQK-MHZLTWQESA-N 477.048 5.746 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)c(OC)c1 224817571 FMCITUUGDYUYJY-RPWUZVMVSA-N 492.004 5.115 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224841028 WAULBRMMXJCCGO-GDLZYMKVSA-N 484.640 5.381 0 40 JKAB Cc1ccc(CN(C(=O)Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224867945 URRRMXKJWOIJNU-LJAQVGFWSA-N 468.641 5.545 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)c1ccc(Cl)c(Cl)c1 224898491 WIXDHHAGSQRFNU-UHFFFAOYSA-N 467.418 5.190 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1Cl 224947156 GOIIDZGKUHGIJU-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)cc1 225062483 RWMWVDBMNFOWPN-JWQCQUIFSA-N 486.622 5.338 0 40 JKAB CCCCN(CCC)CCCc1nnc(CCCN2CCCCCC2)n1-n1c(C)ccc1C 225153201 UJGGYAMSRPTRIB-UHFFFAOYSA-N 456.723 5.261 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1 225319289 NFPQVMBSTNKPFT-HHHXNRCGSA-N 480.649 5.454 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 225372680 CDLCCDXXUGBFQW-MHZLTWQESA-N 477.048 5.829 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 225610713 KHUGFCTVNBWFPU-FQRUVTKNSA-N 465.037 6.148 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 225643641 CYBNCRZCMMMJQC-RDPSFJRHSA-N 458.643 5.398 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 225644327 HBNHZSXFGIBUFP-VGSWGCGISA-N 465.034 5.683 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1 225694576 OSAUBQXRCDPXJH-SFHVURJKSA-N 477.468 5.121 0 40 JKAB Cc1cc(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)ccc1N1CCCC1=O 225869495 AVEUOHDNAQNUMP-UHFFFAOYSA-N 461.553 5.897 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225937822 VADLBSHBAXXLAG-KDURUIRLSA-N 487.117 5.479 0 40 JKAB C[C@@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 225961221 PNBNUQGABSMSGW-NHCUHLMSSA-N 486.689 5.323 0 40 JKAB CC1CCN(c2cc(N3CCC(C)CC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)CC1 225968259 NKQOJITZCGVACM-UHFFFAOYSA-N 484.689 5.008 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)n2)C1 225991752 DKAIWXLAKDEXAL-HDICACEKSA-N 490.092 5.940 0 40 JKAB CCOC(=O)c1cc(Br)c(OCc2ccc(Br)cc2)c(OCC)c1 226329094 BWKBPNNJMNMWNL-UHFFFAOYSA-N 458.146 5.366 0 40 JKAB Nc1ccc(NC(=O)c2ccc(-c3ccc(F)cc3Br)o2)c(Br)c1 227157858 KHQADOPEXZZDJP-UHFFFAOYSA-N 454.093 5.445 0 40 JKAB C[C@@]1(Cc2ccc(F)cc2)Cc2cc(CC(=O)N(CCC(=O)O)Cc3ccc(Cl)cc3)ccc2O1 257230804 GDZVATFXZZHLNU-MUUNZHRXSA-N 495.978 5.461 0 40 JKAB Cc1ccc(Cl)c(-c2cccc(CC3(C(=O)NC4CCN(C)CC4)CCOCC3)c2)c1F 257326746 WYLMLJIWELUASB-UHFFFAOYSA-N 459.005 5.004 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(CNc2ccc(Br)cc2)cc1Cl 408553712 BMPAFMGLMAXRSY-UHFFFAOYSA-N 475.770 5.741 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1NC(=O)c1ccccc1 408554689 DHPRXOWOPUJVED-UHFFFAOYSA-N 490.606 5.900 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccccc3OC)cc2)ccc1OCc1ccccc1 408555577 HHEJNKVHFGVSJV-UHFFFAOYSA-N 469.537 6.718 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc4ccccc4c3)ccc21 408593910 OWMVCPXWUTWDDF-GOSISDBHSA-N 471.582 5.273 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C1=O 408602425 NMEYTGGWIYVYRE-GNKPEBMXSA-N 477.941 5.436 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1C 408635888 JAYXTTFZDBMRHN-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1 408644545 GSYGUACAMZHROI-UHFFFAOYSA-N 480.948 5.731 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1C 408697233 GJHBGHPHMLVPGD-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 408705657 KQUKNRLZHIROQA-UHFFFAOYSA-N 458.967 5.247 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)c1 408705993 SHLCUOPSKLKHJY-UHFFFAOYSA-N 452.576 5.281 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O)Nc1ccc(F)cc1 408868429 OJAYTRIYAUFHTH-ODLFYWEKSA-N 456.882 5.414 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409011355 HHRHDUDIQLFFBA-WSDLNYQXSA-N 480.923 5.468 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)cc1C 409020108 ZHYNVKXAYUTDDO-UHFFFAOYSA-N 480.615 5.416 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)NCCSC1CCCCC1)S(=O)(=O)c1ccccc1 409024233 CBYBYIOKWGJFQL-UHFFFAOYSA-N 481.083 5.026 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)C1=O 409129834 HISRPQUCIFEYKI-NHDPSOOVSA-N 487.394 6.428 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1OCc1cccc2ccccc12 409132576 KTEOWMWJTZMLSF-UHFFFAOYSA-N 452.381 7.655 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409145946 RJUDQOWRUPMOCH-FDDTWQFISA-N 486.615 8.028 0 40 JKAB O=C(NCCSC1CCCCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409166301 DBAQUTHZGSQYST-GOZGONJHSA-N 460.687 6.779 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccccc3C(=O)c3ccccc3)cc2)cc1 409177911 DPLVEZMNSSIQAZ-UHFFFAOYSA-N 478.500 5.485 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(Oc3ccccc3)cc2)nc1-c1cc(C)ccc1C 409198573 HZLLDUZSAFFCKE-UHFFFAOYSA-N 498.648 7.773 0 40 JKAB COc1ccccc1C(=O)/N=c1\sc(-c2ccccc2)c(-c2ccc(-c3ccccc3)cc2)n1C 409201171 OCTSKSNZSFCCRL-KTMFPKCZSA-N 476.601 6.837 0 40 JKAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)c2ccc(Br)cc2)C1=O 409219745 PSPKUGNSLBUTSG-MQMKENTISA-N 474.376 5.546 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccccc4F)c(Cl)c3)C2=O)cc1 409230011 BIIZQXDKOIHZSJ-WSDLNYQXSA-N 485.342 6.113 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 409319275 CTCLXHVEMHHGII-WUXMJOGZSA-N 453.391 5.210 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)cc2)N[C@@H]1c1ccc(OC)cc1OC 409336272 NGUSTCLLRLYLGP-OAQYLSRUSA-N 460.983 5.128 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)c1ccc(Br)cc1 409353455 LFCAVZPFHTWNMW-UHFFFAOYSA-N 474.424 5.738 0 40 JKAB CCCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 409389066 GEBLGODEOYUZNG-KRWDZBQOSA-N 469.434 5.375 0 40 JKAB CCCCc1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409391438 YUXQLWJTJIITQW-UHFFFAOYSA-N 485.049 5.821 0 40 JKAB COCCn1ccc2c(OCC(=O)N3CCC[C@H]3c3ccc(OC)c4ccccc34)cccc21 524732476 HQMKZZHDPZRDJP-VWLOTQADSA-N 458.558 5.192 0 40 JKAB CSCC[C@@H](C(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)n1cccc1 575443137 WARHOGHBFRQFLX-LOSJGSFVSA-N 468.066 5.370 0 40 JKAB CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1 585267382 LZCMJIDSAYENBS-NDEPHWFRSA-N 461.533 5.051 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2cccc(OCCN3CCCCC3)c2)CC1 585280666 QVELGIRIRAMRJE-UHFFFAOYSA-N 466.666 5.228 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2)CO[C@H]1c1cccc(OCC(=O)NCC2CCCCC2)c1 585292875 PHWMQERWGDCVPW-KMDNEMHUSA-N 484.080 6.933 0 40 JKAB CCCOc1ccccc1CN1CCCC[C@H]2CN(CC[C@H]2OC)C(=O)c2ccccc2OCC1 2037980818 JLTGDLMASAGECJ-AZGAKELHSA-N 480.649 5.017 0 40 JKAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccc(F)c(Cl)c3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242797 RDKHETACONDSTQ-BKJLSBSTSA-N 491.010 6.063 0 40 JKAB CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1 678827 WGRITBXJJYUSEV-ZDUSSCGKSA-N 473.392 6.055 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)cc1 680599 KDHHADLVEDYEQK-UHFFFAOYSA-N 463.584 5.678 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)c(C)c1 707251 VSACFNHPKFYYPI-UHFFFAOYSA-N 489.666 6.524 0 40 JKAB O=C(NCc1ccccc1)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 867004 OAQVYUSQNIXZQB-HOTGVXAUSA-N 452.839 5.266 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)cc1 892437 HOSSAGSBVABRPF-UHFFFAOYSA-N 463.994 5.572 0 40 JKAB COc1ccc(-n2c(CNc3cccc(Cl)c3)nnc2SCC(=O)Nc2ccccc2)cc1 900292 LLKDPZLHYDFBJC-UHFFFAOYSA-N 479.993 5.272 0 40 JKAB O=C(Cn1nnc(-c2ccccc2)n1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 919935 PFHYUVGOFWONFP-UHFFFAOYSA-N 453.449 5.188 0 40 JKAB CCOc1ccc(Br)cc1/C=C/C(=O)Nc1nc(-c2ccc(OC)cc2)cs1 941511 JMYGRSOTDVRVHC-IZZDOVSWSA-N 459.365 5.632 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1 1336159 HQEMIMNRFGFTLY-VWLOTQADSA-N 482.049 5.558 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCC3)c3cccc(F)c3)cc12 1339712 KZTKMWVVJZFZNN-UHFFFAOYSA-N 476.577 5.240 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3n2CC(=O)N2[C@@H](C)CCC[C@@H]2C)c1 1340541 HUHBKILJFYLOKK-PMACEKPBSA-N 464.635 5.173 0 40 JKAB O=C(O)c1cc(C(=O)CCCCC(=O)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2c1O 1565923 JRTIWAFFZQPEIK-UHFFFAOYSA-N 486.476 5.427 0 40 JKAB O=C(C[C@@H](c1ccccc1)N1CCCCC1)O[C@H](c1ccccc1)c1ccc(Br)cc1 1569390 NYNLVNFKTSTEER-AHKZPQOWSA-N 478.430 6.699 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Oc1cccc(Cl)c1OC(=O)Nc1ccc(Cl)cc1 1668526 AMZAZPOQPHUSFL-UHFFFAOYSA-N 451.693 6.869 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(C)cc2Br)sc2c1CC[C@H](C)C2 1807816 LRMUHHQIWUUORO-ZDUSSCGKSA-N 466.397 5.138 0 40 JKAB O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)Nc1cc(Cl)cc(Cl)c1 1828518 UNEUBDYTDJRAFR-UHFFFAOYSA-N 476.863 6.521 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(C)c(C)c4)c3)nc2c1 1864719 KIDSINTXOFSBBD-MRXNPFEDSA-N 462.977 7.296 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N(Cc1ccccc1)Cc1ccccc1 2074528 DSPYURSGDHPGIR-UHFFFAOYSA-N 493.554 6.484 0 40 JKAB Cc1sc2nc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n(-c3ccc(Cl)cc3)c(=O)c2c1C 2143153 WHQREUMLLGRYBN-ZIAGYGMSSA-N 476.067 5.599 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)c1 2230582 ZKMAFEKAPKYSQV-UHFFFAOYSA-N 452.388 5.683 0 40 JKAB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1cccc(Cl)c1 2230922 RNAJAADTGUXBIQ-UHFFFAOYSA-N 494.848 5.904 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2ccc(C(C)(C)C)cc2)cc1 2368221 SJSWNDJTMZOAAK-UHFFFAOYSA-N 470.613 6.619 0 40 JKAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1 2376354 FBIRZGFUSGYMLY-SFHVURJKSA-N 480.417 6.477 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(Cl)s3)nnc2-c2ccccc2)cc1 2632770 MIEDULLQBLRRIC-UHFFFAOYSA-N 455.992 6.023 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3cccc(F)c3)nc3c(oc4ccccc43)c2=O)cc1 2713464 PZBQEIVJVPHIIC-UHFFFAOYSA-N 489.528 5.070 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)sc2c1CC[C@H](C)C2 2739723 FKLXHPLQJTWBEQ-HNNXBMFYSA-N 491.012 6.780 0 40 JKAB CCCCc1ccc(-c2c(C)sc(NC(=O)c3c(F)cccc3F)c2C(=O)OCC)cc1 2767404 DJEJAMVHOMVSRT-UHFFFAOYSA-N 457.542 6.773 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)nnc2-c2cccc(C)c2)cc1 3303879 LNMOSJPRMDYDRX-SKCUWOTOSA-N 490.673 5.771 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NCCc1ccc(Cl)cc1Cl 3319295 IJEGULDFDAIAIB-UHFFFAOYSA-N 485.392 5.786 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 3433621 JBUCFLCPHOPODY-UHFFFAOYSA-N 487.650 6.006 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CN[C@H](C)c3ccccc3)cc12 3655850 MUURBTVDBPJICR-BWKNWUBXSA-N 486.612 5.515 0 40 JKAB Clc1nc(Cl)nc(Oc2ccc(Cc3ccc(Oc4nc(Cl)nc(Cl)n4)cc3)cc2)n1 3843491 CHFHDXLPQOAWMT-UHFFFAOYSA-N 496.141 5.846 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)CSc2nc3cc(OC)ccc3cc2C)sc2c1CCCC2 6089539 LLJMDYDUXQVMRV-UHFFFAOYSA-N 470.616 5.400 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2cccnc2)N2CCC(Cc3ccccc3)CC2)c1C 6144652 QYUQRGXIYNUYLQ-MHZLTWQESA-N 485.653 6.649 0 40 JKAB O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccc(COc2ccc(Cl)cc2)cc1 8383282 MJXQGJDICKBWGO-UHFFFAOYSA-N 465.940 6.782 0 40 JKAB Nc1c(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)sc2nc3c(cc12)CCCCCC3 8415709 ZLXAXMUXTDPPQQ-UHFFFAOYSA-N 492.069 7.634 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1O[C@H](C)CC 8439191 OLTVOLKPOUSZHU-UEIZDATPSA-N 482.602 5.554 0 40 JKAB CCCCCCC(=O)Oc1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 8449356 MSIOPXXMLXONPF-UHFFFAOYSA-N 489.182 6.977 0 40 JKAB O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 8455208 OMFXYRKFPSARQA-UHFFFAOYSA-N 466.629 5.266 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccc(OC)cc3)CC2=O)cc1 8606602 SZKOYBBGXJSJTO-OAQYLSRUSA-N 485.584 5.433 0 40 JKAB CCOC(=O)/C(=C\c1ccc(OC(F)F)cc1)C1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1 8694145 IHJCKBWPCNFLBM-BOPFTXTBSA-N 490.919 5.156 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl 8739220 GKOASOORRLWNQC-JOCHJYFZSA-N 484.452 6.616 0 40 JKAB CCc1ccc(OCCCCn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1 8754776 JRIGAIFRUAKSJC-VWLOTQADSA-N 467.613 5.974 0 40 JKAB CC(C)N(C(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)c1ccccc1 8871589 KFKATIYAHSJIME-UHFFFAOYSA-N 463.006 6.121 0 40 JKAB COc1cc(C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc(OC)c1OC 8898967 QKSYUXYRDNHNDA-UHFFFAOYSA-N 489.380 6.548 0 40 JKAB CN1CCN(c2ccc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)cc2Cl)CC1 8902285 GXEPXDACGIOGEL-UHFFFAOYSA-N 473.960 5.118 0 40 JKAB COC(=O)c1c(NC(=O)c2nc(SCc3ccccc3F)ncc2Cl)sc2c1CCC2 8916290 MJJRABXYOSZQMV-UHFFFAOYSA-N 477.970 5.151 0 40 JKAB Cc1ccc(-c2cc(/C=C/[C@@]34NC(=O)CCN3c3ccccc3C4(C)C)n(-c3ccccc3)n2)cc1 9014109 XDXQETGBGGNDAQ-NHMUCKAMSA-N 474.608 5.875 0 40 JKAB COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OCc1ccc(Cl)cc1Cl 9019795 RYYPXPJUEXFNNA-UHFFFAOYSA-N 489.359 5.235 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccccc3)n(-c3cccc(Cl)c3)c(=O)c2c1C 9059075 GZYKWAXYTJEAPY-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB COc1ccc(Oc2cncnc2-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O)cc1 9130160 JYIGGBXTUFDQAQ-UHFFFAOYSA-N 469.324 6.536 0 40 JKAB biogenic COc1cc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)ccc1OCc1ccccc1 9189234 FFUARRCTZRJCFT-UHFFFAOYSA-N 453.007 5.425 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)nnc1-c1ccccc1OC 9207718 QVJJVNBKLLVPCR-UHFFFAOYSA-N 465.623 5.085 0 40 JKAB O=C(Nc1ccccc1F)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238085 GMXJDPYXFKNBCP-PMACEKPBSA-N 465.941 5.135 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(Cl)c(C)cc4O)c3[C@H]2c2ccc(C)cc2)cc1 9243144 KXRSMZXVFNKHSX-HHHXNRCGSA-N 487.987 5.849 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1cc(Cl)ccc1Oc1ccccc1 9253137 JDMXGQCFPHEWDC-UHFFFAOYSA-N 451.935 5.837 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(COc5ccc(C)cc5)nc4c32)cc1 9303408 SHZXBYAHBLHDHK-XMMPIXPASA-N 466.497 5.012 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Br)n2C(C)C)c(C)c1 9329058 ZSWYRFXPLXZAQG-UHFFFAOYSA-N 489.439 5.548 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2cn(CCNC(=O)c3cccs3)c3ccccc23)c1 9392013 KWLDONVHYJLKTC-UHFFFAOYSA-N 463.628 5.480 0 40 JKAB O=c1c2c3c(sc2n2c(SCc4ccc(Cl)cc4Cl)nnc2n1-c1ccccc1)CCC3 9488183 MXNFITZQZFSOBD-UHFFFAOYSA-N 499.448 6.183 0 40 JKAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(Cc2ccccc2)n1C 9501421 NCXVOKIXHCNHHL-UHFFFAOYSA-N 466.994 5.070 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3s2)c1 9613796 AJNSJFKIYBAEAC-UHFFFAOYSA-N 475.954 5.166 0 40 JKAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1cccc(C(F)(F)F)c1 9882001 YDDCRFPROLFHRW-UHFFFAOYSA-N 478.515 5.386 0 40 JKAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)c(O)c2)cc1 9892134 JMYGGWTZJXBIOB-IZZDOVSWSA-N 473.554 5.352 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(CCCO)nc2N1 11859605 WXPVYMAQEJCPKK-HXUWFJFHSA-N 492.794 5.091 0 40 JKAB Cc1ccc(-n2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nnc2-c2ccccc2)cc1C 12312171 XAUSYVAHYOKMRD-UHFFFAOYSA-N 472.658 5.728 0 40 JKAB C[C@@H](Cc1cccs1)N(Cc1ccc(Cl)cc1)C(=O)c1sc2cc(F)ccc2c1Cl 12583989 LLZMVFIQJRMKCA-AWEZNQCLSA-N 478.441 7.682 0 40 JKAB CCOC(=O)c1cc(CC)sc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccs1 12622707 APYRXKQYQUPFFM-UHFFFAOYSA-N 488.616 5.036 0 40 JKAB CCn1c(SCC(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)nnc1-c1ccoc1C 12749327 WYAKKOGRJSTJIH-XMMPIXPASA-N 487.025 5.109 0 40 JKAB O=c1cc(CSc2nc(CCc3ccccc3)nc3sc4c(c23)CCCC4)c2ccccc2[nH]1 13027839 XJVZCTUSTMNOLG-UHFFFAOYSA-N 483.662 6.489 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2cccc(Cl)c2)cc1 13057357 SOKQQALPZVYAJY-UHFFFAOYSA-N 468.962 5.175 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13064851 MFZQMZYWEVAYPL-NDEPHWFRSA-N 498.675 5.833 0 40 JKAB O=C(COc1ccc(Br)cc1)OCC(=O)N1c2ccccc2Sc2ccccc21 13097081 QRMNLHGNOZNXBY-UHFFFAOYSA-N 470.344 5.201 0 40 JKAB C[C@H](NC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O)c1cccs1 13117611 XZAUZTHHQHUDFG-INIZCTEOSA-N 485.531 5.335 0 40 JKAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 13120216 XZDQPMHVNVBJSY-LJQANCHMSA-N 454.599 5.990 0 40 JKAB COc1ccc(CN(C(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 13497449 KQFLROMOVOZZHP-RUZDIDTESA-N 462.615 5.589 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1 13499249 PAJHBJTWHWYNOM-HHHXNRCGSA-N 490.696 6.258 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500498 OVVWHKGGZOCVGL-AREMUKBSSA-N 486.664 5.410 0 40 JKAB CC(C)c1ccc(NCc2cc3c(-c4ccc(F)cc4)nn(-c4ccccc4)c3[nH]c2=O)cc1 13564721 SQNOFCOXOGXOHD-UHFFFAOYSA-N 452.533 6.255 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3OC(=O)c3ccccc3)=NN2C(=O)c2ccccc2)cc1 13658541 YAGGDKMAYIAIDR-HHHXNRCGSA-N 476.532 5.906 0 40 JKAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccccc1)S(C)(=O)=O 13711567 ZQAXRJXBBDAHOX-NRFANRHFSA-N 458.967 5.316 0 40 JKAB Cc1ccccc1-n1nnnc1C1(N(N=O)c2cccc(Cl)c2)CCC(C(C)(C)C)CC1 13763808 SACUHTVIISTYOL-UHFFFAOYSA-N 452.990 6.244 0 40 JKAB Clc1c(Cl)c(Cl)c(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(Cl)c1Cl 13764812 WCRCIXPHRCUDHU-UHFFFAOYSA-N 468.598 8.678 0 40 JKAB CC1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)CC1 14273166 ZKXKASOFRRZMRH-VQHVLOKHSA-N 455.385 7.142 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)c3)nn12 14273225 RLXXAZFZHQYQRR-UHFFFAOYSA-N 463.950 5.889 0 40 JKAB O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(OCc2ccccc2)cc1 14275762 KTVJTFBSNJBOKQ-UHFFFAOYSA-N 497.555 5.265 0 40 JKAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)/C(=C/c3ccccc3)CCC2)cc1 15162273 WORNVIABNYABSF-DZBXVFDPSA-N 490.628 5.491 0 40 JKAB COc1ccc(NCc2cc(Br)c(OCc3ccccc3F)c(OC)c2)cc1Cl 16226884 KBLOYTDEIIOFAZ-UHFFFAOYSA-N 480.761 6.450 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)c3)nc2c1 16611057 LRCLZOLRECGPSX-OAHLLOKOSA-N 494.016 6.797 0 40 JKAB CCOc1cc(CNCCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccccc1F 16688747 DZQQICVWKNQENX-UHFFFAOYSA-N 473.972 5.806 0 40 JKAB O=C(Cn1c(SC(F)F)nc2ccccc21)N1CCC[C@@H](c2nc3ccccc3s2)C1 16695609 HXHBMYXJOACIPK-CQSZACIVSA-N 458.559 5.367 0 40 JKAB O=C(CSc1nccn2nc(-c3cccc4ccccc34)cc12)Nc1ccc(Br)cc1 16840620 XQHWRGSGWRWCNO-UHFFFAOYSA-N 489.398 6.043 0 40 JKAB COc1ccc2[nH]c(C)c(CCN(Cc3ccccn3)C(=S)Nc3cc(C)ccc3C)c2c1 17026434 USXYPKKROFSOQL-UHFFFAOYSA-N 458.631 5.938 0 40 JKAB CC(C)C[C@@H](NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1 20112361 TTXCGELMOKLJNK-HFZDXXHNSA-N 480.630 5.537 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)c(Br)c1 20411856 USSHNRNWQNRGLZ-UHFFFAOYSA-N 477.380 5.258 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448545 QMIZFHAVTFXAHQ-AWEZNQCLSA-N 475.397 5.694 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 20462062 JVAGENOKOOOWDP-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20483944 ICHXAQOYQDVYNA-HSZRJFAPSA-N 456.995 5.111 0 40 JKAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1 20766446 KFUNHQWFGMRWCB-UHFFFAOYSA-N 475.397 5.696 0 40 JKAB CCOC(=O)c1nnc2c(-c3cccc4ccccc34)c(CC)nn2c1CSc1ccc(C)cc1 20797730 KTJLXERSRYPPNE-UHFFFAOYSA-N 482.609 6.284 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)c3)oc2c1 21595765 MHBWCUMITJTXAN-UHFFFAOYSA-N 477.004 7.550 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 22231325 AUEKMVQVSZMZAY-UHFFFAOYSA-N 466.603 5.013 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)cc1 22239771 VWXMHVFNVFBMAW-UHFFFAOYSA-N 487.478 5.419 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 22503484 RKTCCMWXMIDIBR-UHFFFAOYSA-N 476.385 5.779 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1NS(C)(=O)=O 22515878 XLQWJRSPFGXXFL-UHFFFAOYSA-N 464.587 5.147 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccc2Cl)c1 22526599 JZXLFAIRQVDIAN-QFIPXVFZSA-N 469.006 5.565 0 40 JKAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)c3cc(C)c(C)cc3C)o2)c1 23055096 XJWQRFMFJSVCLQ-SFHVURJKSA-N 487.647 5.056 0 40 JKAB CCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(CC)cc3)n2)cc1 23126827 WIYODAKVYPOLIG-UHFFFAOYSA-N 469.588 5.251 0 40 JKAB CCOC(=O)c1c(C)n(C)c2ccc(OC[C@@H](O)CN(C3CCCCC3)C3CCCCC3)cc12 28296709 MYCMAMOQCVUUPV-QHCPKHFHSA-N 470.654 5.371 0 40 JKAB CCOc1ccc([C@@H](NCC(=O)Nc2cc3c(cc2Cl)OCCCO3)C(C)C)cc1OCC 29150503 ITVGZOWHAOBINY-VWLOTQADSA-N 477.001 5.224 0 40 JKAB COc1ccc2c(c1)c(CC(=O)NC1CCCCCCC1)cn2C(=O)c1ccc(Cl)cc1 32109932 PUNYQMPHUZFEIQ-UHFFFAOYSA-N 452.982 5.763 0 40 JKAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Cl)cc3Cl)N(c3cc(Cl)cc(Cl)c3)[C@H]2C1 32640545 RKSNBEWLLFDJIS-SJORKVTESA-N 496.268 5.575 0 40 JKAB Cc1cc(C)cc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 33025785 UABRSHACUIOIBN-NZQKXSOJSA-N 490.003 5.267 0 40 JKAB CC(=O)c1sc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)nc1C 33691469 XFNWMGBBUYGBNP-USHLRGNCSA-N 463.553 6.733 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2cccc3ccccc23)cc1OCC 35352283 WWCRHLLKCADEGM-UHFFFAOYSA-N 475.326 5.884 0 40 JKAB O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 59195161 SSUIRHOZUNLZJQ-JMIUGGIZSA-N 472.711 6.211 0 40 JKAB O=C(O)c1cc(Cl)c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c(Cl)c1 59843126 HURXSKLYCQSKKC-UHFFFAOYSA-N 453.734 5.625 0 40 JKAB CSc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)c1 64985593 UKOIHBUGSFHZAF-DEOSSOPVSA-N 496.654 5.301 0 40 JKAB CCOP(=O)(OCC)[C@](NC(=O)OCc1ccccc1)(c1c(C)[nH]c2ccccc12)C(F)(F)F 95221354 JVSIRIYGOMCHKF-JOCHJYFZSA-N 498.438 6.384 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2c[nH]nc2-c2ccc(Cl)cc2)S1 96116608 IWJRWEXSYILGGN-DNVCBOLYSA-N 457.987 5.236 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 100612617 QHHUMTMWLBXVNP-WSZRMNBISA-N 463.569 6.070 0 40 JKAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102728029 UQKHXXIFTXJVDW-BHDDXSALSA-N 453.325 5.353 0 40 JKAB CCOc1ccc(-c2nc(NC(=O)CC34C[C@@H]5C[C@H](CC(Br)(C5)C3)C4)sc2C)cc1 105031167 SNBGEPBQHMGPGW-GAAJCNLQSA-N 489.479 6.580 0 40 JKAB O=C1S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C(=O)N1Cc1ccc(Cl)cc1 106687703 JXSMCCYHSOXXIE-XYGWBWBKSA-N 488.996 6.610 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OC(F)F 106721941 ZEZVTUHZPIVMDA-SXGWCWSVSA-N 470.291 5.296 0 40 JKAB O=C1S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccccc1Br 106732759 CHHMPRBSZDINNQ-XKZIYDEJSA-N 498.373 6.404 0 40 JKAB Cc1ccc(-c2ccc(C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)o2)cc1C 108076125 JXSONSFXAZYCCD-UHFFFAOYSA-N 453.361 6.702 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 222713532 NHDPSJZPXXPMFL-AREMUKBSSA-N 478.633 5.330 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 223188646 BUJPHRYPTRMGLS-KRWDZBQOSA-N 451.007 5.046 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1 223203863 DJTFYGNBFPONQU-CVEARBPZSA-N 497.886 5.527 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(CC)cc1 223217221 WEBXKRUPHYXVOA-MUUNZHRXSA-N 456.630 5.266 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 223305512 ZUUSFPVARQHIKF-RUZDIDTESA-N 479.020 5.112 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 223349773 LAAJZNRVWBTIBM-HSZRJFAPSA-N 485.411 5.148 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 223353914 BHNQUTNWURRJKF-RUZDIDTESA-N 499.051 5.489 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)ccc2C)cc1 223427044 FNNRLVKXDQENKE-NRFANRHFSA-N 450.604 5.521 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 223450584 IIOUEGHRWKUIGS-QFIPXVFZSA-N 495.516 6.257 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2cccc(Cl)c2)cc1 223564204 CSHSTMFDCGFGTF-UHFFFAOYSA-N 451.032 5.175 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(Cl)cc1 223614821 YGCSLRBQNIQQJI-QHCPKHFHSA-N 475.029 5.230 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1C 224282264 ANZDMTXJNJLHLV-JWQCQUIFSA-N 494.447 7.442 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 224287926 OYDMFJHXZXNZTE-RUZDIDTESA-N 482.983 5.024 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)NCc2cccc(CN3CCCC3)c2)c(Br)c1 224617930 XPDVVMHTPPKZJR-UHFFFAOYSA-N 459.428 5.038 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)(C)C)cc1 224690422 YNEDDNCDQMWEKW-FQEVSTJZSA-N 452.614 5.532 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224780652 YIRCKVDHUQQXFQ-HXUWFJFHSA-N 485.068 5.883 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846476 MCKYACKCYACKPW-AREMUKBSSA-N 497.466 6.009 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 224938712 NENDGDDYUGVGPJ-XMMPIXPASA-N 491.097 5.801 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 224959268 JWAVWUCSEADFBA-SANMLTNESA-N 478.633 5.473 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 225078636 JXULSCSRLHTPIF-DLBZAZTESA-N 495.845 5.122 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)cc1 225221047 QXAWKIDWWYQAGS-FTJBHMTQSA-N 489.645 5.150 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1C 225279341 IIFLFHYSYVPHFI-SXOMAYOGSA-N 498.608 5.412 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3cccc(Cl)c3C)cc2)S(C)(=O)=O)c1 225295269 HZFBNHUPVRZLIY-UHFFFAOYSA-N 456.995 5.484 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)cc1 225343512 CRFGHUBXWYMWJF-UAPYWLNTSA-N 460.599 5.554 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 225397393 NOUDERHOHSAKOU-MHZLTWQESA-N 493.047 5.584 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 225489710 UVHKASRYPPYFNU-SANMLTNESA-N 478.633 5.474 0 40 JKAB CCc1ccc(-n2c(SCc3cccc(Cl)c3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 225546095 UONUDRRQNLWVDV-UHFFFAOYSA-N 472.013 6.889 0 40 JKAB COC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1Cl 225557945 WQTUFBHVGDGATQ-HNNXBMFYSA-N 470.824 6.901 0 40 JKAB C[C@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1 225574708 IZJYKFQFFWEUOJ-NRFANRHFSA-N 454.586 5.156 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225671127 GIFYJWRKJWJVBB-IBGZPJMESA-N 459.030 5.206 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 225721667 VUHCTJLRYOSUFR-JPYJTQIMSA-N 493.475 6.218 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 225738335 NQBKWQDMECXHGU-YCRPNKLZSA-N 469.840 5.911 0 40 JKAB Cc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 229841979 OBDHNUMKUNWKSB-RDGATRHJSA-N 461.359 5.818 0 40 JKAB O=C(NCCN1CCc2ccccc21)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 257235936 HACZGKYANYGXIE-UHFFFAOYSA-N 458.577 5.011 0 40 JKAB Cc1nc2ccc(Cl)cn2c1C(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257255383 KHFLPUOCKCWVPH-QGZVFWFLSA-N 469.372 5.548 0 40 JKAB CC[C@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 260945354 UNLUDBZNIKQJMZ-VGOFRKELSA-N 481.058 5.202 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)c(Cl)c2)ccc1OCc1ccc(C)cc1 408555209 WJLPPIYYPJGBSN-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB Cc1ccccc1N(CC(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1 408617861 DRZUNWLFGHQBJX-UHFFFAOYSA-N 470.594 5.096 0 40 JKAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)cc1 408679737 KRBOWJLUWLKUIR-UHFFFAOYSA-N 492.972 5.120 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5cccc(C)c5C)cc4)c3)C(=O)[C@@H]2C1 408686415 SKDJXZXSBZIAQN-IZZNHLLZSA-N 480.564 6.194 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]12 408720519 SQBHMCFJPQLDBX-PSQNISHLSA-N 475.588 6.019 0 40 JKAB COc1c(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cccc1OCc1ccc(Cl)cc1 408727497 PYWVETTVKQHNRW-BKUYFWCQSA-N 486.376 6.822 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)C(F)(F)F)c1 408958198 XSLJHOQMHFFSLM-OAQYLSRUSA-N 470.438 5.020 0 40 JKAB COc1cc([C@@H]2NC(SCc3ccc(F)cc3)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408986716 DCUMNSBLWNOQSZ-VWLOTQADSA-N 475.589 5.989 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3ccc(I)cc3)CC2)cc1 409051850 NMWFLRGXRQDXHB-UHFFFAOYSA-N 490.385 5.080 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1cccc(Cl)c1 409109905 NSGZEOJZMYDXRC-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Br)c1OC(C)C 409133945 NZSUUDLKRQWPQX-XDHOZWIPSA-N 482.440 6.252 0 40 JKAB CCc1ccc(N(CC(=O)Nc2c(CC)cccc2CC)S(=O)(=O)c2ccccc2)cc1 409138355 AMELZPWIMPXBHN-UHFFFAOYSA-N 450.604 5.208 0 40 JKAB O=C(Nc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1)c1ccccc1 409172412 HKKQBUCLPJRJCS-SANMLTNESA-N 469.924 6.373 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4)o3)C2=O)c1 409175135 QLCHUFSXNVYQMD-MOSHPQCFSA-N 450.541 5.344 0 40 JKAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 409181615 DGCRKUFKIUHQPF-YCIYHOANSA-N 494.772 5.252 0 40 JKAB CCCN(Cc1ccccc1)C(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 409333450 HEJPFMYZSCTEEU-UHFFFAOYSA-N 452.514 6.594 0 40 JKAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1c(Cl)cccc1Cl 409392594 RWBSASNLDAHWQX-UHFFFAOYSA-N 491.396 5.152 0 40 JKAB Fc1ccccc1CN1CCOc2ccccc2CCCCC2(CCN(Cc3ccccn3)CC2)C1 643578625 AVZDRVWGQVLBOT-UHFFFAOYSA-N 487.663 6.111 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)cc1 878109 IQBOUCHZWWJFAJ-UHFFFAOYSA-N 492.988 5.433 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)N[C@@H](C)c2ccccc2)cc1 884199 RDGXCTGBKXSVSL-NRFANRHFSA-N 485.653 5.791 0 40 JKAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)cc4F)c3N2)c1 884270 DFKJWTZKSFNLQF-ROUUACIJSA-N 452.383 5.083 0 40 JKAB Cc1nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2c(=O)n1Cc1ccc(Cl)cc1 930642 GDQBDWBWWSKQKW-UHFFFAOYSA-N 453.329 5.704 0 40 JKAB COc1ccc(C(=O)COC(=O)c2cc(-c3cccs3)nc3c(C)c(Cl)ccc23)cc1 993236 AQDCWYRUNMVACK-UHFFFAOYSA-N 451.931 5.973 0 40 JKAB CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 1331717 QZKGGBQOQUFILG-MUUNZHRXSA-N 484.621 5.780 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCCC3)c3ccccc3F)cc12 1339732 IMWADDXRMIMSGW-UHFFFAOYSA-N 490.604 5.630 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375045 ZOTISCRAACNQRG-QHCPKHFHSA-N 478.666 5.492 0 40 JKAB CC(=O)N1c2ccccc2CCc2ccc(NC(=O)CC(c3ccccc3)c3ccccc3)cc21 1426115 RVNOYZCHNHPDTI-UHFFFAOYSA-N 460.577 6.631 0 40 JKAB COc1ccc(C=C(c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1 1629223 WEPZIGQWIXTQSH-UHFFFAOYSA-N 498.622 8.442 0 40 JKAB COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CC[C@H](C(C)(C)C)C2 1918357 DBPDUMSJNASCLA-AWEZNQCLSA-N 498.472 6.790 0 40 JKAB Cc1ccc2oc(-c3cccc(NC(=O)c4ccccc4I)c3C)nc2c1 2053470 CIKPFJWEZQGOQC-UHFFFAOYSA-N 468.294 5.969 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(F)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 2221560 MUAMKGQBRILXFA-UHFFFAOYSA-N 466.603 6.038 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1-c1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1 2225450 DKESQPHLJVLNKA-UHFFFAOYSA-N 470.963 5.078 0 40 JKAB Cc1ccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccccc5)nn24)CCCC3)cc1 2245922 ZEIOPFMHRCMAIW-UHFFFAOYSA-N 462.622 6.902 0 40 JKAB COc1ccc(N[C@H](c2ccccc2F)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 2345227 RMTLBDRHEDECID-SANMLTNESA-N 463.445 7.296 0 40 JKAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C[C@@H](c2ccccc2)N3)cc1 2368210 LVJRANFEAOFRDV-XZOQPEGZSA-N 473.964 5.268 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H](CC)NC(=O)OCc3ccccc3)c(Cl)cc12 2398573 LOFFIBUSJARIDP-LJQANCHMSA-N 457.910 5.009 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 2405133 OETRTYLWVKFTOG-SANMLTNESA-N 487.983 6.366 0 40 JKAB O=C(CCc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@H](c1ccccc1)N2 2408199 XXVOHKMDXGAIDK-DHIUTWEWSA-N 457.965 5.649 0 40 JKAB CCOc1ccc2nc(SCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)sc2c1 2635443 RNPCEJUGPMBVSJ-UHFFFAOYSA-N 451.598 5.952 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4C)n2)Cc2cccc(C)c2O3)cc1 2699094 CLCFUGACJHXWOX-UHFFFAOYSA-N 467.594 6.496 0 40 JKAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C)c4C)n2)Cc2cccc(C)c2O3)cc1 2713415 OEJBCQXWNCOHHD-UHFFFAOYSA-N 497.620 6.505 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1 2725429 RDNYXNABYMNDPO-UHFFFAOYSA-N 461.145 5.821 0 40 JKAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C1c2ccccc2Oc2ccccc21 2754017 PXGSTQYPECXYBE-UHFFFAOYSA-N 489.980 7.122 0 40 JKAB COC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 2754228 KBZSVLSQXXVPCN-GFCCVEGCSA-N 462.036 6.806 0 40 JKAB O=C(NOCc1ccc(Cl)c(Cl)c1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 3029410 KQDPBTUXAMQILV-UHFFFAOYSA-N 492.199 5.737 0 40 JKAB O=C1O[C@@](c2ccccc2)([C@@]2(c3ccccc3)C=C(c3ccccc3)C(=O)O2)C=C1c1ccccc1 3200906 FUHYVYPVITWHSL-ACHIHNKUSA-N 470.524 6.058 0 40 JKAB Cc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)n(-c2nc3ccccc3s2)n1 3211368 AVPFVRAMQAROPJ-UHFFFAOYSA-N 495.995 6.911 0 40 JKAB Cc1ccc([C@]2(C(F)(F)F)NC(=O)N3C(=C2C(=O)OCc2ccccc2)Sc2ccccc23)cc1 3261815 ZZHCHZQTDOHIJE-VWLOTQADSA-N 496.510 6.043 0 40 JKAB CC[C@H](C)c1ccc(-c2cc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)cc1 3359824 LSQFGPNEOAEPLB-IBGZPJMESA-N 496.563 5.617 0 40 JKAB CCCn1c(=O)c2ccccc2n2c(S[C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)nnc12 3375295 BSLHGXDRICMAFL-VWLOTQADSA-N 493.592 5.652 0 40 JKAB CC(=O)Oc1ccc(-c2cccc(C(=O)OCCCC(=O)c3ccc(Br)cc3)c2)cc1 3413244 VRACQEFJYVWDEE-UHFFFAOYSA-N 481.342 5.861 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2Cc2ccccc2)c1 3422695 YHCAGDDNLJDBCW-UHFFFAOYSA-N 456.567 5.355 0 40 JKAB O=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccccc4)cc2)C3=O)cc1 4113442 HOBRXFZWSFPAHR-UHFFFAOYSA-N 478.460 5.230 0 40 JKAB C[C@]1(C23CC4CC(CC(C4)C2)C3)n2c(=O)n(-c3ccccc3)c(=O)n2[C@]1(C)C12CC3CC(CC(C3)C1)C2 5845464 HHGMZZJKEWJEKB-OOVKMHTLSA-N 499.699 5.678 0 40 JKAB CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)[C@@H]1CC(C)=C(C)C[C@@H]1C(=O)O 8454849 HBRNVJPGPIDHOC-UHOSZYNNSA-N 455.576 5.462 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(C)cc2)cc1 8715775 RBYPVJKMSKXKPK-SANMLTNESA-N 451.526 5.620 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3Cc3c(F)cccc3Cl)CC2=O)c1 8758508 GTZKLESYCXIZTJ-MRXNPFEDSA-N 479.939 5.415 0 40 JKAB CCOc1ccccc1NC(=O)c1c(NC(=O)C2C3CC4CC(C3)CC2C4)sc2c1CCCCC2 8781327 IPNNSPVTZBBZCC-UHFFFAOYSA-N 492.685 6.679 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 8831478 KAPMEICVRDMQIL-XBXARRHUSA-N 456.782 5.522 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=O)c4cc(I)ccc4Cl)cc3)nc2c1 8989817 LRGONHCMNGLXHS-UHFFFAOYSA-N 488.712 6.314 0 40 JKAB O=C(c1ccccc1)c1ccc(-c2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2-c2ccccc2)cc1 9057742 HUWKYLNIIXWFKJ-UHFFFAOYSA-N 476.579 8.309 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)C1CCN(Cc2c(F)cccc2Cl)CC1 9063716 HEOGTTFCOIROJI-UHFFFAOYSA-N 454.998 6.481 0 40 JKAB Cc1cccc(-c2nc3c(c(SCc4cccc(Cl)c4)n2)Cc2c(CO)cnc(C)c2O3)c1 9116437 NCGSYQNMMFNGOB-UHFFFAOYSA-N 476.001 6.290 0 40 JKAB Cc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccccc2Br)c1C 9191188 XYKCXAVHGXJYBK-UHFFFAOYSA-N 475.386 6.063 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238335 LPSAHYXEQRVICP-SFTDATJTSA-N 479.968 5.444 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238342 WLILKLAEGPGBJF-VQTJNVASSA-N 465.941 5.135 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)Cc2cccc(Cl)c2)cc1 9280217 JCCLXRALCKXGNS-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB COc1cccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc4ccccc4n32)c1OC 9288264 QGFDNBWZPHZAAQ-HSZRJFAPSA-N 458.493 5.120 0 40 JKAB COc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2cccc(C)c2)cc1 9309579 COOZJAWQSASHIZ-UHFFFAOYSA-N 456.398 6.850 0 40 JKAB CCc1ccc2c(C)nc(Nc3nc(CSc4nc5ccccc5s4)cc(=O)[nH]3)nc2c1 9312739 XCVHMTMAPGLIDF-UHFFFAOYSA-N 460.588 5.230 0 40 JKAB Cc1cc(Br)cc2c(C(=O)Nc3ccccc3)cc(-c3ccc(Br)cc3)nc12 9371773 QHGPVPVNPJHZKX-UHFFFAOYSA-N 496.202 6.988 0 40 JKAB Clc1cc(Cl)c2nc(N3CCN(c4nc5c(Cl)cc(Cl)cc5s4)CC3)sc2c1 9381987 VFRNQLOUSUOTSI-UHFFFAOYSA-N 490.268 6.846 0 40 JKAB O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCCC[C@@H]1c1cccnc1 9411063 YUNFOEZGLVELHJ-PWRODBHTSA-N 455.484 5.306 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1 9476851 JZSBUBSHBUFNGA-RBUKOAKNSA-N 468.022 5.208 0 40 JKAB CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1 9497522 CSQFSDUFLPSIJT-AWEZNQCLSA-N 464.440 5.988 0 40 JKAB COc1ccc(-n2c(S[C@@H](C)C(=O)N(C)c3ccccc3)nc3ccccc3c2=O)cc1Cl 9510332 VURSUKANMOCMSL-INIZCTEOSA-N 479.989 5.191 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1 9570894 ULGVNJSWQWFVJE-UHFFFAOYSA-N 464.978 5.251 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)NCc4ccccc4Cl)nn3)s2)c1 9578029 PCSREFZIWYWVGJ-UHFFFAOYSA-N 497.045 5.646 0 40 JKAB Cc1c(Cl)cnc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1Cl 9631878 PCRSURVHZHMUGA-UHFFFAOYSA-N 482.396 5.947 0 40 JKAB O=C(COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)c2cccs2)cc1)N1CCCCC1 9781673 MLIGRSNVODBIQM-DEOSSOPVSA-N 473.598 5.131 0 40 JKAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N4N=C(c5ccco5)C[C@H]4c4ccco4)o3)cc2C1 9870630 MOUKBHZHEIRVNT-YOEHRIQHSA-N 494.598 5.579 0 40 JKAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCCc2ccccc21 9881629 KGJJDAPPUFYYTA-NTKDMRAZSA-N 493.652 5.067 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3O)nc2c1 10003605 CRIKZKUHXVDGRG-AWEZNQCLSA-N 489.553 5.569 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1ccccc1C(F)(F)F 10212778 MNXRGWQBWCJKPF-UHFFFAOYSA-N 472.467 5.823 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCSCc3cccc(Cl)c3)c2C)cc1 10333434 UMIRQYRUJLMHTG-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB COc1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10434030 KCHHVMILEGXUJC-UHFFFAOYSA-N 479.385 5.221 0 40 JKAB O=C(Nc1cc(-c2ccco2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)c1cccc(C(F)(F)F)c1 12009202 LPLLOADXWDGVBM-UHFFFAOYSA-N 491.429 5.154 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC(=O)c3ccccc3)cc2)cc1 12124427 SVZYNXXOQMUJGT-XRKRLSELSA-N 476.532 6.157 0 40 JKAB O=C(Nc1cccc(Cl)c1OC[C@@H]1CCCO1)c1cccc(OCCOc2ccccc2)c1 12137926 BCLVNXJYFOHIIK-QFIPXVFZSA-N 467.949 5.608 0 40 JKAB COc1cc(C2=NNC(c3cccs3)=Nc3ccc(F)cc32)ccc1OCc1ccccc1 12497623 JJXCHUOOQALVMA-UHFFFAOYSA-N 457.530 5.909 0 40 JKAB CC(C)(C)[P@](=Nc1ccccc1C(F)(F)F)(Nc1cccc(C(F)(F)F)c1)c1ccncc1 12559725 XGZYLMBJZHCGKX-XIFFEERXSA-N 485.412 8.103 0 40 JKAB O=C(NC1CC1)c1cccc(N[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)c1 12606345 GSUVLKHHQYNOFP-QFIPXVFZSA-N 453.464 5.390 0 40 JKAB Cc1cc(S[C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)nc2ccccc12 12659431 UWDAQFFASNRJNA-QHCPKHFHSA-N 486.946 7.688 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@H]4C)c(Cl)c3N2)cc1 12850393 BNMPQTIPKGJZJX-HDEZJCGLSA-N 454.924 5.908 0 40 JKAB Cc1ccccc1C(=O)Nc1cc(Cl)c(NC(=O)c2ccc(S(C)(=O)=O)cc2)c(Cl)c1 12905914 HTSUXSMPVLDGPO-UHFFFAOYSA-N 477.369 5.210 0 40 JKAB CC(C)CC(=O)Nc1ccccc1C(=O)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 13006088 TXTMRMRBRIDALC-UHFFFAOYSA-N 483.612 5.391 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1c(C(C)C)cccc1C(C)C 13040576 HQVAXXIRRGJOON-UHFFFAOYSA-N 464.437 6.139 0 40 JKAB CCN(CC)C(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)N[C@@H]1c1ccc(F)c(Br)c1 13042246 SGOAHNQFHITXQP-OAQYLSRUSA-N 474.374 5.310 0 40 JKAB COc1ccc(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)c(OC)c1 13063618 WHFHAJCCGNRIBD-XSFVSMFZSA-N 468.431 5.363 0 40 JKAB COc1cccc(-c2nnc(S[C@@H](C(=O)N3CCCCC3)c3ccccc3)n2Cc2ccco2)c1 13114689 RJSNIDPYLVZOHZ-XMMPIXPASA-N 488.613 5.441 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 13302073 FVGODPJEYOSJFA-OVSDAQIJSA-N 476.407 7.822 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2Cl)c1 13497734 PQOHDWFVPOBAME-SANMLTNESA-N 497.060 5.782 0 40 JKAB Cc1cc(C)c(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c(C)c1 13498410 ZESYLBKUJJCPMC-MHZLTWQESA-N 460.643 6.049 0 40 JKAB Cc1cc2cc(CN(Cc3cccnc3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C 13498886 WLPCZTZZEJUVNP-HHHXNRCGSA-N 499.663 5.431 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499635 NPMRYXVAWOUVAS-RUZDIDTESA-N 488.636 5.773 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500959 FRMXDEQZWIZXQR-DEOSSOPVSA-N 476.650 5.543 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13501157 LIXCSNAIIMCRGG-QHCPKHFHSA-N 450.631 5.254 0 40 JKAB CC(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)cc1 13514293 FCHPHEUBGZCJLH-OFNKIYASSA-N 453.405 6.876 0 40 JKAB C/C(=C\C(=O)Nc1ccc(S[C@H](C(=O)Nc2ccccc2C)c2ccccc2)cc1)C(=O)O 13579128 CEABANSJLOMMTL-YAZRVPCTSA-N 460.555 5.437 0 40 JKAB O=C1C[C@@H](c2ccccc2)Cc2nc3nc(SCc4ccc(Br)cc4)nn3cc21 13634253 NUGHAIWLTUPSPG-INIZCTEOSA-N 465.376 5.092 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2cc(C)ccc2C)cc1 13669445 UKVQYHIHEMATLW-QHCPKHFHSA-N 492.685 5.982 0 40 JKAB Cc1ccc(CCCNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 13674831 WBVLYXFOQPAQFP-UHFFFAOYSA-N 491.440 5.246 0 40 JKAB COc1ccccc1-c1coc2c3c(ccc2c1=O)OCN(C1CCN(Cc2ccccc2)CC1)C3 13730169 VIHPXOLXJJEADI-UHFFFAOYSA-N 482.580 5.285 0 40 JKAB biogenic Clc1ccc([C@H](NCc2ccco2)c2nnnn2C(c2ccccc2)c2ccccc2)c(Cl)c1 13895289 TWDQNNKUWAXZEU-DEOSSOPVSA-N 490.394 6.090 0 40 JKAB Cc1cc(C)nc(O[C@H](C(=O)O)[C@@](SCc2ccccc2)(c2ccccc2)c2ccc(F)cc2)n1 13896231 GULRMEJABIDYNL-LEAFIULHSA-N 488.584 5.942 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)c(Cl)c1 14270574 JTZLPVWVTRYGPX-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1cccc2c(Br)cccc12 14278495 GRTOZCISKJWZTI-UHFFFAOYSA-N 499.412 7.020 0 40 JKAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2-c2nc3ccccc3s2)c1 14603991 KTCIIGIQHISYDF-UHFFFAOYSA-N 471.991 5.119 0 40 JKAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)C1CCN(c2nc3ccccc3o2)CC1 14709837 MYQFHRNHBFQYNS-UHFFFAOYSA-N 468.273 5.464 0 40 JKAB CN(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 15763579 LJCSRMKJOYUCNS-UHFFFAOYSA-N 496.485 5.452 0 40 JKAB CSCC[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2C)o1 15999240 RSGCBMMNKKBKBY-OAHLLOKOSA-N 487.047 5.081 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 16043722 SVBQDWHEIFNOCS-UHFFFAOYSA-N 492.519 5.701 0 40 JKAB O=C(O[C@H]1CCCCC1=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2 16044656 LOFDCVVTKMHHJS-JRTNDBBKSA-N 455.510 5.509 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccccc2)cc1 16789362 DFLQKVHOVPNJEX-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB COc1ccc(C=O)cc1CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccccc1 16844464 KDRYGFQEQCUCSC-UHFFFAOYSA-N 473.579 5.168 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(Cl)cc3)no2)cc1F 16846957 PTLATTSMCADWDG-UHFFFAOYSA-N 463.943 5.391 0 40 JKAB O=C(N[C@H](CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)O)OCc1ccccc1 16931505 AYEHDVABVCGAKM-OAQYLSRUSA-N 490.408 6.196 0 40 JKAB Cc1cc(C)c(NC(=O)Cn2cc(S(=O)(=O)Cc3cccc(Cl)c3)c3ccccc32)c(C)c1 16994145 FTVIUXDRLWJXGM-UHFFFAOYSA-N 481.017 5.833 0 40 JKAB C[C@H]1CCCN(c2ccc3cccc(OCC(=O)Nc4ccc(Br)cc4)c3n2)C1 17245559 JPHZVJMSDZYECA-INIZCTEOSA-N 454.368 5.251 0 40 JKAB COc1ccccc1[C@@H]1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C)cc3)N2C1=S 18255877 CBEMFFIPAARHSN-GGBSJPMNSA-N 452.579 5.495 0 40 JKAB CCn1c(SCc2nnc(-c3cccc(C)c3)o2)nnc1-c1ccc(Br)cc1 19927744 UNHXLSKJVKVIEO-UHFFFAOYSA-N 456.369 5.378 0 40 JKAB C[C@H]1Cc2cc(C(=O)N[C@H](C)CCc3ccccc3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448790 NNUFAAZDEJQTJN-MOPGFXCFSA-N 483.033 5.231 0 40 JKAB CC(C)C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccccc1 20460236 QWLQBQIPNLHXLV-CVDCTZTESA-N 497.488 5.439 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)c3ccnn3C)sc3c2CC[C@@H](C(C)(C)C)C3)c(OC)c1 20467894 AZXVNMRJHJCGJL-OAHLLOKOSA-N 496.633 5.154 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430437 HOJHZJCZAQCWLX-DEOSSOPVSA-N 450.604 5.075 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1c(F)c(F)c(F)c(F)c1F 22536791 BPDHBVUQNAZOGF-UHFFFAOYSA-N 454.807 6.565 0 40 JKAB FC(F)Oc1cccc(-c2cc(-c3cccc(OC(F)F)c3)n(-c3ccc(Cl)cc3Cl)n2)c1 22757616 DLKULFYLTDUTKJ-UHFFFAOYSA-N 497.275 7.716 0 40 JKAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 22790527 YFGJZVPOXSHOIU-OAQYLSRUSA-N 464.009 5.031 0 40 JKAB Cc1nc(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n(C[C@@H]2CCCO2)c1C 24173735 ZBOBYNUQCGEGJZ-QHCPKHFHSA-N 459.631 5.272 0 40 JKAB Cc1ccc(-c2oc(-c3ccc(Cl)cc3)cc2-n2c(-c3ccc(Cl)cc3)csc2=O)cc1 28405130 LPCQAJHWSOCZIY-UHFFFAOYSA-N 478.400 8.108 0 40 JKAB COc1ccc(-c2nc(-c3ccccc3)nc(C(F)(F)F)c2-c2ccc(Cl)cc2)c(O)c1 28464842 ORMBMYBJMRINBV-UHFFFAOYSA-N 456.851 6.864 0 40 JKAB COc1ccc(C(C)=O)cc1CC(=O)Nc1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1 30582485 IIQGZMAPHNCUIN-UHFFFAOYSA-N 458.558 5.629 0 40 JKAB Cc1cc(NC(=S)NC(=O)/C=C/c2ccccc2)ccc1NC(=O)c1cc2ccccc2o1 32115176 RDKAZRVDOLLLCD-SDNWHVSQSA-N 455.539 5.520 0 40 JKAB CC(C)(C)c1cc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)n(-c2ccc(F)cc2)n1 32832918 IAKNBUYQWZAQEV-UHFFFAOYSA-N 484.522 5.078 0 40 JKAB CCCCn1nc(C)c(/C=C/C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2C)c1Cl 32931726 VYDYNVDSHKOZRN-BUHFOSPRSA-N 467.017 5.590 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)cc1C 33000439 PPJIAAWZDTURFV-UHFFFAOYSA-N 491.638 5.970 0 40 JKAB CCCCOc1cc(Br)c([C@H]2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1OC 33736148 FERBYWOEIVZEQR-IBGZPJMESA-N 481.412 5.404 0 40 JKAB CCOc1ccccc1NC1=NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S1 35646175 RCMFVJMTAHVCQW-NDENLUEZSA-N 459.354 6.735 0 40 JKAB C[C@H](c1nnc(SCc2nccn2Cc2ccccc2)n1-c1ccc(Cl)cc1)N(C)C 36393250 IPMZHBCWRFPXDL-QGZVFWFLSA-N 453.015 5.080 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccc(OC)cc1 44901197 QXSYZXMXZISPHY-QHCPKHFHSA-N 487.021 5.647 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccccc2)N2CCN(c3ccccc3)CC2)c1C 54073002 NXGDGLDPBAJPDT-SANMLTNESA-N 471.626 6.122 0 40 JKAB CCN1N=C(SCC(=O)Nc2cccc(Cl)c2Cl)N=C(Oc2ccccc2)[C@@H]1C 57401604 OKAADRJCXRNINU-ZDUSSCGKSA-N 451.379 5.138 0 40 JKAB O=c1c2c3c(sc2nc(SCc2cc(Cl)ccc2Cl)n1-c1ccccc1)CCCC3 59497683 QWHIFBYJJAOAAH-UHFFFAOYSA-N 473.450 6.925 0 40 JKAB CC(C)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985747 LCFNBIBFMSWFJX-HSZRJFAPSA-N 470.978 5.058 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc1 67237229 MISUKWKBNZVVCQ-UHFFFAOYSA-N 460.603 5.404 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(F)cc3F)nc3ccsc3c2=O)cc1C 67689990 PVBMMEXOPQJYLH-UHFFFAOYSA-N 471.554 5.132 0 40 JKAB COc1c(Br)cc(Cl)cc1C(=O)Nc1ccc(Cl)cc1[C@H](O)c1ccccc1 72229985 VYSSXWMNOOMBML-LJQANCHMSA-N 481.173 6.099 0 40 JKAB CCO[P@](=O)(NCc1ccccc1)[C@@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl 72238693 GZDOYTMVDFGXQW-WRHNGFHOSA-N 463.729 5.441 0 40 JKAB COc1ccc([C@H]2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc1 79192980 WHEJRHZMODLJHN-NMZWHVSPSA-N 492.568 5.627 0 40 JKAB CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)CCC(=O)O)[C@H]3c2ccc(OCC)cc2)cc1 96401725 XQWUBUDZIHUSKO-BXMYZSIXSA-N 476.573 5.472 0 40 JKAB CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 100118941 VFKPURSRIUGYQI-SYZUXVNWSA-N 493.047 5.727 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 100382176 UVOCGURKOOMAIG-AREMUKBSSA-N 486.664 5.676 0 40 JKAB CCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 100548504 UUEFAIOTPFAUQT-UIHHKEIPSA-N 489.997 5.036 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1cc(-c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)nc2ccccc12 102091022 JCDJMFVMIDDYDW-FGZHOGPDSA-N 498.579 5.353 0 40 JKAB Cc1ccc(NC(=O)C(=O)[C@H](C(=O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)cc1C 103013137 RFGJFIQFIVPWEU-LSYYVWMOSA-N 477.516 5.375 0 40 JKAB CC1(C)CC2=Nc3ccccc3N([C@@H]3OC(=O)c4ccccc43)[C@H](c3ccccc3)C2=C(O)C1 105798451 AERQYSXUKAEPHE-KAYWLYCHSA-N 450.538 6.822 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1Cc1ccc(Cl)cc1Cl 106699443 BWVNSVHPJRYPRJ-MSXFZWOLSA-N 493.415 7.233 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(Cl)cc1Cl 107030606 BQYFTPKKOIDOLT-UHFFFAOYSA-N 495.244 7.572 0 40 JKAB Clc1cccc(COc2ccc(Br)cc2CNc2ccc(Br)cc2)c1 107037676 UVLNYBZTYWKTJJ-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3o2)c(Cl)c1 107653960 DAUFQRGRTHRPQL-UHFFFAOYSA-N 473.872 6.877 0 40 JKAB CCCC[Sn](CCCC)(CCCC)c1ccc(C(F)(F)F)nc1Cl 199754056 XORFFWVBSVZSLJ-UHFFFAOYSA-N 470.595 6.810 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 222549845 YOUCJRXYPNULRG-MRXNPFEDSA-N 493.412 5.075 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)ccc1C 222732755 UQQJDVIWXBKZNA-RUZDIDTESA-N 483.439 5.539 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C(C)C 223197593 KGIHIZKXTNQNLO-OALUTQOASA-N 489.454 5.283 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 223308102 PTGYWDVIJYOTRP-VWLOTQADSA-N 499.051 5.489 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 223329278 XQICSYMPPDJDMU-CQSZACIVSA-N 473.803 5.662 0 40 JKAB Fc1cc(Br)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 223364026 LHNSCNDUJUMBBW-YADHBBJMSA-N 498.377 6.009 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 223446591 QSHRWGQWTSUVLF-JOCHJYFZSA-N 456.602 5.224 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 223722124 BQRLYLVUQREQFL-QGZVFWFLSA-N 479.473 5.703 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2)cc1 223772009 IDTBSOGCFHXTIH-CLJLJLNGSA-N 470.598 5.457 0 40 JKAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)ccc1C 223855886 ZSAMXIQZQQCGFS-UHFFFAOYSA-N 461.992 5.528 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1 223907720 TYRFTIXIGDPBMW-RRPNLBNLSA-N 483.641 5.514 0 40 JKAB O=C(Nc1ccc2c(c1)oc1ccccc12)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223995893 LKNKAMXIVQRWTJ-AREMUKBSSA-N 484.533 5.181 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)ccc1Cl 224026833 JTLVMUKZIMEEKT-LOSJGSFVSA-N 489.000 5.740 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 224047423 BUHQCNNZWHPBMD-SFHVURJKSA-N 475.054 5.058 0 40 JKAB COCc1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 224122718 GHBIGYCYKZULDI-VWLOTQADSA-N 466.990 5.513 0 40 JKAB O=C(NCCOc1ccc(F)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224122912 LRPPAEJZRRRMPJ-RUZDIDTESA-N 484.980 5.062 0 40 JKAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NCC(C)C)c1 224168607 PMFAECWSEXJOBH-JOCHJYFZSA-N 485.628 5.078 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1COc1ccc(-c2ccccc2)cc1 224217103 JNHRWRZUHZRNPE-UHFFFAOYSA-N 457.957 7.155 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccccc3OC)c2)cc1 224247331 GHPRJJRLGVPTLM-UHFFFAOYSA-N 463.530 5.492 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 224323164 XLIAATYEEYLKAL-VWLOTQADSA-N 495.088 5.987 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224328895 KENJDAPIMYTPKK-LOSJGSFVSA-N 477.008 6.404 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 224331184 CFLXKURANMMFIL-VWLOTQADSA-N 464.606 5.084 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1 224377420 YXMXVUBUUKPVRU-NSOVKSMOSA-N 482.653 6.572 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 224393656 MLUYQBOZBQXVQG-PKTZIBPZSA-N 483.399 6.495 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 224612112 AAYWZAKZZUSZTE-SANMLTNESA-N 479.020 5.057 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224731351 NAFLMVXJFKWYOK-GOSISDBHSA-N 461.433 5.711 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)c(OC)c1 224804214 VTFVFQZWLNENOJ-VSGBNLITSA-N 498.652 5.743 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224811168 DRAMCPQQXBMNLH-SSEXGKCCSA-N 482.668 5.853 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224837996 KHAHDDIKWNLIQZ-WJOKGBTCSA-N 496.695 6.189 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224842844 VVVWISSDKLIABH-MHZLTWQESA-N 477.048 5.746 0 40 JKAB COc1cccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224932895 LJGGMCNKHBMCPQ-LJQANCHMSA-N 489.081 5.697 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 224947461 DLBTYOCEFUEILB-HHHXNRCGSA-N 476.592 5.149 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 225037910 QAPPHCALFUUXHS-SANMLTNESA-N 497.466 6.091 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 225171622 XUONAFHKSQGITC-HXUWFJFHSA-N 450.604 5.466 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 225490991 KCMHADAOSXMZNW-MHZLTWQESA-N 460.593 5.315 0 40 JKAB CCCCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2ccccc2c1=O 225529610 MFCNTMFECCLNIC-UHFFFAOYSA-N 460.481 5.558 0 40 JKAB COC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1Cl 225530494 PHRBPPIZOVCQHW-CQSZACIVSA-N 456.797 6.511 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 225670952 HHMSNEMCRMWVEL-LJQANCHMSA-N 452.982 5.062 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 225746293 YYGGDKNWOLIWLC-IERDGZPVSA-N 493.431 5.377 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225759844 LXPPNRDOJOXFCB-MUUNZHRXSA-N 472.629 5.095 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1 225805755 DOQGVHVDNXASBU-UHFFFAOYSA-N 461.440 5.284 0 40 JKAB Fc1ccc(CNC(=S)Nc2nc(N3Cc4ccccc4C3)cc(N3Cc4ccccc4C3)n2)cc1 225948785 OHIJUWJVCSWLAN-UHFFFAOYSA-N 496.615 5.143 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(C(=O)O)o3)c(Cl)c2)cc1 226355321 GCXAAZKIHUBHNB-UHFFFAOYSA-N 456.951 5.723 0 40 JKAB COc1cc(N)cc(Br)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 227147764 PHNQKIYLQNODEW-UHFFFAOYSA-N 456.123 5.859 0 40 JKAB C[C@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)ccc2O1 257225886 FIFTXZSZETZOAH-NDEPHWFRSA-N 495.978 5.114 0 40 JKAB CC(C)C(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(Br)ccc2O)C1 257250914 JONSNMKQJUBZRI-VWPQPMDRSA-N 466.803 5.932 0 40 JKAB Cc1c(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccc4ncccc24)C3)cccc1N1CCOCC1 257252268 JUDZSFYDQVFMGF-ZEQRLZLVSA-N 455.602 5.006 0 40 JKAB CCOc1cccc2c1O[C@](C)(CCCC(C)C)[C@H]1CC3(CO[C@H]21)CN(C(=O)OC(C)(C)C)C3 257271676 MZHPQVDIFTXVOJ-VBANMALSSA-N 473.654 6.377 0 40 JKAB CC(C)C(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@](C)(Cc2cccc(C(F)(F)F)c2)C1 257283566 OYVQMQBLTJTSBE-XWGVYQGASA-N 467.959 6.743 0 40 JKAB COc1cc(CNc2cccc(Cl)c2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408556385 KDZKYMIMODJAIE-UHFFFAOYSA-N 465.764 6.285 0 40 JKAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1Cl 408556533 DJSOUPCTYCWYIR-AWEZNQCLSA-N 495.384 5.100 0 40 JKAB Fc1cccc(COc2ccc3ccccc3c2CNc2ccc(Br)c(Cl)c2)c1 408559283 UYFUKSGBZCFILS-UHFFFAOYSA-N 470.769 7.586 0 40 JKAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 408597165 XTPQLFABCIVRKB-UHFFFAOYSA-N 473.385 5.585 0 40 JKAB COc1cc(C(=O)Nc2c(C)cccc2Cl)cc(Br)c1OCc1ccccc1 408625823 YGXDQSINIUZSSE-UHFFFAOYSA-N 460.755 6.251 0 40 JKAB O=C(O)/C(=C/c1cn(Cc2ccccc2Cl)c2ccccc12)Sc1nc2ccccc2o1 408631717 BAVZRUXUQVQPJW-QRVIBDJDSA-N 460.942 6.702 0 40 JKAB CC(C)Oc1ccc(Cl)cc1/C=C(/Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O 408632931 HRIYEWXNXZYLPG-LICLKQGHSA-N 450.347 5.784 0 40 JKAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(Cl)c1 408635402 ANDRFHASZLMSHQ-UHFFFAOYSA-N 499.338 5.108 0 40 JKAB Cc1cccc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)c1 408846973 SAMJWXNSLICOJE-UDWIEESQSA-N 452.293 5.866 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1Cl 409016146 USNZZNNVIYWUKA-DEFALTHMSA-N 472.994 5.809 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3c(OCC)ccc4ccc(OCC)cc34)N(C)C2=S)cc1 409037175 XWADSEFIBBMKRG-ULJHMMPZSA-N 476.598 5.640 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C(=O)N1Cc1ccccc1F 409094936 GSFPKPKPESKJJC-SRZZPIQSSA-N 489.305 5.944 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O 409100858 VOMGUKMGOIDGEM-CXUHLZMHSA-N 452.315 5.327 0 40 JKAB CCOc1ccc(NCc2cc(Br)ccc2OCc2ccc(Br)cc2)cc1 409109275 AUESHGBQJMQDSA-UHFFFAOYSA-N 491.223 6.801 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)c2ccccc21 409110574 FDQBTBGPDHZBMV-KQWNVCNZSA-N 492.413 6.724 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)c2ccccc21 409115504 JJRYNFYVSVPIQF-BKUYFWCQSA-N 496.376 6.473 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCc1cccc2ccccc12 409121978 ZNOGMDBANZDTEK-UHFFFAOYSA-N 476.414 7.419 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2CNc2ccc(Oc3ccccc3)cc2)cc1 409122460 ZBMMGGUUXRQFII-UHFFFAOYSA-N 474.398 7.741 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409141404 IMNJKYLPFXPRER-UDWIEESQSA-N 482.385 5.654 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 409145738 QVRHEDBRGDJPAI-BUVRLJJBSA-N 494.613 5.638 0 40 JKAB CCN1C(=O)S[C@H](Cc2cc(OC)c(OCc3ccccc3Cl)cc2Br)C1=O 409162694 YNGKBAQSRJRAIV-GOSISDBHSA-N 484.799 5.317 0 40 JKAB O=C(NCCSCc1ccco1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409172496 JLLKLVVDFGXQDI-OYRJNNPGSA-N 458.627 6.239 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)c1ccc(COc2ccc(Br)cc2)cc1 409176116 HTFASNNPRPSJPC-UHFFFAOYSA-N 473.366 6.975 0 40 JKAB COc1ccc(NC(=O)CCC(=O)O[C@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 409178353 LBYZVZMGLDEFBZ-VWLOTQADSA-N 451.906 5.235 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O 409215986 HCIODRYZUIHUIC-KPENOIPVSA-N 451.953 5.462 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Sc3ccccc3)CC2)c(C)c1 409224445 HRKDMAFDPABZNZ-UHFFFAOYSA-N 494.682 5.802 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409244024 WMQBSLZCMWRLRF-DEDYPNTBSA-N 479.957 5.530 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)cc(Br)c1OCC(=O)Nc1ccccc1 409271498 LOQTWPVLNCRFQT-UHFFFAOYSA-N 483.406 6.094 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(OC)c1 409358607 MMEPKAHOVKAZRZ-UHFFFAOYSA-N 462.575 5.078 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cc2cc(Cl)ccc2o1 409359001 MJECPTRGKFSIOC-UHFFFAOYSA-N 467.765 5.919 0 40 JKAB Cc1noc(C)c1C(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643573245 AAJSTETZRXNRNX-UHFFFAOYSA-N 465.638 5.031 0 40 JKAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1 2037845335 AMQBVNLAPCTGRO-UHFFFAOYSA-N 467.548 5.365 0 40 JKAB CCc1ccccc1NC(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 673975 XZDQQVCDCHPCPX-DZGCQCFKSA-N 499.356 6.182 0 40 JKAB Cc1ccc(NC(=S)N(CCc2ccccc2C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 891458 IEOXENHKRWIXAK-UHFFFAOYSA-N 499.636 5.358 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nc3ccccc3c2=O)cc1 905620 ANVRANRRMBXUTF-UHFFFAOYSA-N 486.380 5.432 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1OC 915837 HRRGBCOLMBRSHB-UHFFFAOYSA-N 496.976 5.041 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 1331866 FVZFKRHDDIFSAL-MHZLTWQESA-N 470.594 5.390 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374328 UBZOBGRUBKIYND-NDEPHWFRSA-N 492.627 5.219 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1ccc(OC(=S)Nc2ccc(Br)cc2)cc1 1444694 FDJVLZIFNJHCMJ-UHFFFAOYSA-N 461.768 6.131 0 40 JKAB CCOC(=O)c1cnc2ccc(Oc3ccccc3)cc2c1Nc1cccc(C(F)(F)F)c1 1783103 YTLCHMHEGJKEDH-UHFFFAOYSA-N 452.432 6.966 0 40 JKAB COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(Br)cc3)cc12 1803819 XJHYNILLSDNFSV-UHFFFAOYSA-N 498.167 5.648 0 40 JKAB biogenic Cc1cc(C)c2oc(-c3cccc(NC(=O)c4cccc(I)c4)c3C)nc2c1 2067767 QDNSXGVWZYKMDS-UHFFFAOYSA-N 482.321 6.277 0 40 JKAB COc1ccccc1-c1nc(C(=O)NCCc2ccc(Cl)cc2)cc2c1[nH]c1ccccc12 2113202 GSENRZLRHZNCHT-UHFFFAOYSA-N 455.945 6.018 0 40 JKAB biogenic CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC(C)(C)OC3 2198467 GAVCXEKPHRSNIH-UHFFFAOYSA-N 486.659 5.432 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1Br 2232779 XVNAHXLATOTFEY-UHFFFAOYSA-N 486.222 5.765 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)cc1)N(c1nnc(CC(C)C)s1)C3=O 2235289 UNAMGLKUJQUPEX-OAQYLSRUSA-N 479.989 5.863 0 40 JKAB CC(C)(C)Oc1cccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 2243983 MQMJCGGJNCHHJI-VWLOTQADSA-N 459.542 5.398 0 40 JKAB biogenic CCOc1ccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccccc5)nn24)CCCC3)cc1 2251008 MQVYCOGBAIMXFK-UHFFFAOYSA-N 492.648 6.992 0 40 JKAB Cc1cccc(C(=O)N2c3ccccc3[C@H](N(C(=O)c3cccc(C)c3)c3ccccc3)C[C@H]2C)c1 2260779 FTPHXRVNDOYGSO-AYWVHJORSA-N 474.604 7.131 0 40 JKAB C[C@@H](NC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12)c1ccccc1 2331966 GHPXSDSEEGTRFQ-OAHLLOKOSA-N 475.474 5.666 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2cccc(C)c2)cc1 2446882 HJARBXNYRGSRGJ-UHFFFAOYSA-N 486.641 6.297 0 40 JKAB CCc1cccc2c(C(=O)COC(=O)c3c4c(nc5ccccc35)CC[C@H](C(C)(C)C)C4)c[nH]c12 2655026 YFUQYRSXJUDCDH-IBGZPJMESA-N 468.597 6.469 0 40 JKAB Cc1sc(NC(=O)[C@@H](Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)nc1-c1ccccc1 2660088 OMJQIYJIDZBKJI-SFHVURJKSA-N 467.944 6.866 0 40 JKAB CC(C)(C)c1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccccc2)c2ccccc23)cc1 2698919 DNODZMGHNIKCEL-UHFFFAOYSA-N 457.559 5.151 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1C 2713438 PULXWZNLZSMLTM-UHFFFAOYSA-N 455.539 5.480 0 40 JKAB aggregator O=C(N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1ccccc1Cl 3181688 VUMVWZQXPRIYFZ-AWEZNQCLSA-N 480.528 6.550 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1cn(-c2ccccc2)nc1-c1cccs1 3190141 FIAJDEAMTMVQHT-UHFFFAOYSA-N 451.551 6.432 0 40 JKAB CCCCCCc1cc2c3c(c(=O)oc2cc1OCC(=O)Nc1ccc(C)c(Cl)c1)CCCC3 3227574 WJUPPQYYUHUKBX-UHFFFAOYSA-N 482.020 6.774 0 40 JKAB COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)Nc3cccc(Cl)c3)c3ccccc3n2)cc1OC 3282239 KWTADORCJKTVQG-INIZCTEOSA-N 490.943 5.756 0 40 JKAB CCOc1ccc(OCCSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 3290675 BGYKEHQBCONTNF-UHFFFAOYSA-N 450.535 5.154 0 40 JKAB CC(C)(C)C(=O)CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1 3295077 TUMCJZQCHWFOGE-UHFFFAOYSA-N 454.646 5.877 0 40 JKAB Cc1cc(C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c(C)n1C[C@@H]1CCCO1 3302444 NUXKRHLPFJBSFR-KRWDZBQOSA-N 463.625 5.375 0 40 JKAB CCc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3ccccc3c2=O)cc1 3302665 NEZFXTPZLGQKDU-UHFFFAOYSA-N 455.583 5.020 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nnc(SCC(=O)c3c(C)cc(C)cc3C)s2)c(C)c1 3351967 MCKLBBIJZKMJOC-UHFFFAOYSA-N 470.685 6.339 0 40 JKAB COC(=O)c1c(C(C)(C)C)oc2c1cc(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc12 3368469 OFVVHAUJIMHJCO-UHFFFAOYSA-N 471.962 6.124 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)c1C 3380717 AOAUTPZBBQQUTA-CYBMUJFWSA-N 473.645 5.314 0 40 JKAB CC(C)CCSc1nnc2c3c(nc(SCc4ccccc4)n12)-c1ccccc1CC3(C)C 3766990 FORBXBKQERDOHH-UHFFFAOYSA-N 474.699 7.056 0 40 JKAB COc1ccc(/C=C/C2=NN(c3c(Cl)cccc3C(F)(F)F)[C@@H](c3ccc(OC)cc3)C2)cc1 4258254 DXMOOOFLPJVWBB-KPZSNFNVSA-N 486.921 7.397 0 40 JKAB Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1 5722187 FQWLMRXWKZGLFI-BQYFGGCBSA-N 454.478 5.651 0 40 JKAB biogenic,in-vitro CCCCCCOc1ccc(C(=O)CCCCCCC(=O)c2ccc(OCCCCCC)cc2)cc1 6471962 BOWDGZLTSIOZIY-UHFFFAOYSA-N 494.716 9.011 0 40 JKAB CCN(CC)CCCN(C(=O)c1ccc(C)cc1)c1nc(-c2cc(OC)ccc2OC)cs1 6511260 KUVKLNNVNLPFAW-UHFFFAOYSA-N 467.635 5.514 0 40 JKAB Cc1ccccc1C1=N/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)O1 8456544 JMMHMAZKKOOENG-IMRQLAEWSA-N 475.544 6.498 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1)C12CC3CC(CC(C3)C1)C2 8758783 NZOBYEFOIZULLS-QRYOHXEKSA-N 476.440 5.312 0 40 JKAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](CC(=O)O)c1ccccc1 8762296 PGGXZDOWEGQSCF-ZYEOYJIVSA-N 485.665 5.752 0 40 JKAB biogenic Cc1cccc(NC(=O)COc2cccc3ccc(N4CCN(c5ccccc5)CC4)nc23)c1C 8769732 PIZPJELGDDJYTD-UHFFFAOYSA-N 466.585 5.196 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)n1 8827453 UKUUKJVECDENTO-FQEVSTJZSA-N 464.974 6.259 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(Cl)cc2)CC1=O 8871311 UQMNTZGLXQFSTI-LJQANCHMSA-N 475.976 5.688 0 40 JKAB COCCOc1cc(NC(=O)[C@@](C)(O)CSc2ccc(Cl)cc2)c(Cl)cc1Cl 8873367 ADCXIHFJAGIQDY-IBGZPJMESA-N 464.798 5.154 0 40 JKAB CCOc1cc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc(OCC)c1OCC 8898842 WXXCWAZWHATIOM-UHFFFAOYSA-N 492.597 6.420 0 40 JKAB CCCC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3c(C)c2oc1=O)C(=O)O 8952301 UWYYTTYOXNVVGS-QFIPXVFZSA-N 495.959 5.779 0 40 JKAB biogenic O=C(c1ccccn1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 8958902 NTNGQELQUNURAO-ZFUNDUTOSA-N 462.380 6.825 0 40 JKAB C=Cc1ccc(COc2ccc(-c3n[nH]c(C)c3Oc3ccc(C(=O)OC)cc3)c(O)c2)cc1 9128899 PQEDPOROBBKTQR-UHFFFAOYSA-N 456.498 5.892 0 40 JKAB C/C(=C\c1ccccc1)[C@]1(C(=O)Nc2ccccc2C)CC(=O)N1c1ccc(Br)cc1 9129946 RXINDDHDKUIJSZ-DXCHCPKQSA-N 475.386 5.975 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3)nc3c(c2=O)[C@H]2CCCC[C@H]2S3)c1 9232005 JRGTXKZXDWDQQW-VQTJNVASSA-N 463.628 5.404 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238096 VJZCTKUIBLEFHX-PKTZIBPZSA-N 490.032 5.867 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4ccc(F)cc4)nc13)O2 9243821 ASBUJSGVBDHBAF-JOCHJYFZSA-N 475.487 5.105 0 40 JKAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(Br)cc1 9250441 VHAGIHZBPVBKRZ-UHFFFAOYSA-N 485.403 5.387 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 9304031 NIOVCJVIGPLNDE-IUODEOHRSA-N 460.334 5.287 0 40 JKAB O=C(CSc1nc(-c2ccccc2Cl)ns1)Nc1cc(C(F)(F)F)ccc1Cl 9404030 WOGQQKJSYQSJSV-UHFFFAOYSA-N 464.321 6.262 0 40 JKAB COc1ccc(-c2nsc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1 9404042 ZKTYLHAHSSPTEW-UHFFFAOYSA-N 459.902 5.617 0 40 JKAB Cc1cc(C)c2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3ccccc3Br)c2c1 9418957 QYJVBMOGUZJRTB-UHFFFAOYSA-N 488.337 6.838 0 40 JKAB CCCCn1c(SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2ccccc21 9434502 JZOHLWSUHJDZSK-UHFFFAOYSA-N 452.664 7.112 0 40 JKAB CCc1ccc(C2=NN(c3ccccc3)[C@@]3(CC2)SC(c2ccccc2)=NN3c2ccccc2)cc1 9435959 WGXUQNGOQDOPCP-WJOKGBTCSA-N 488.660 7.523 0 40 JKAB O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccco1)c1cc(Br)ccc1Cl 9569226 UFWAYMCTWWCRDA-UHFFFAOYSA-N 459.727 5.541 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2nc(SCc3ccccc3Cl)nc2N1 9672757 XSGBQAUJGPSHTL-NRFANRHFSA-N 494.045 6.213 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2c(oc3ccccc32)c1=O 9749377 LSKIJBNAWDAJNV-UHFFFAOYSA-N 471.966 5.336 0 40 JKAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)N[C@H]1CCCc2ccccc21 9881635 KGJJDAPPUFYYTA-DVECYGJZSA-N 493.652 5.067 0 40 JKAB Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(Cl)c(Cl)c2)n1 9908174 UXNQLUNQBDZIDP-UHFFFAOYSA-N 461.399 6.878 0 40 JKAB C[C@@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 10213222 FSFCNWOOKDEZNO-QGZVFWFLSA-N 487.633 5.278 0 40 JKAB CC(C)n1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nc2ccccc2c1=O 10864874 DVHWYRYPLXMVQL-UHFFFAOYSA-N 457.599 5.318 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CC[C@@]5(O)CCCC[C@H]5C4)c(C)c3cc2c1-c1ccccc1 11867083 FPQJLBVHMGBSFN-UGDMGKLASA-N 499.607 5.828 0 40 JKAB biogenic CC[C@H](CO)NC[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 12437245 SZVATVYGKIYYSJ-CLJLJLNGSA-N 464.609 5.850 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3ccccc3)c(C)nc2n1Cc1ccc(Br)cc1 12484888 DLNOMNCRHJZJNL-UHFFFAOYSA-N 492.421 6.537 0 40 JKAB CCN(CC)Cc1nc(Sc2nnc3sc4ccccc4n23)c2c(C)c(C)sc2n1 12557724 RGRAPFVCVAHBTR-UHFFFAOYSA-N 454.650 5.559 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nc(C)c(C)n2C[C@@H]2CCCO2)cs1 12603407 WTCXROPWQXNOFT-FQEVSTJZSA-N 477.055 5.766 0 40 JKAB CCOc1ccc(-c2nc(CS[C@H](C)C(=O)Nc3c(Cl)cccc3Cl)cs2)cc1 12923507 OEQAZWGMAQIWFK-CYBMUJFWSA-N 467.443 6.776 0 40 JKAB COc1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)cc1Cl 12986921 SKMNOFBYONAKRC-XMMPIXPASA-N 472.994 5.014 0 40 JKAB COc1cc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2C)cc(OC)c1OC 13026246 CZVLVAXZICRUAO-RUZDIDTESA-N 492.572 5.061 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc3ccccc23)cc1OC 13026332 RIBQXCBAERCKBH-NDEPHWFRSA-N 498.579 5.897 0 40 JKAB CCc1cccc2c(C(=O)Cn3c(COc4ccc(Cl)cc4Cl)nc4ccccc43)c[nH]c12 13038745 NFLHGGLAYJRWJU-UHFFFAOYSA-N 478.379 6.849 0 40 JKAB Cc1cc(NC(=O)c2ccc(CN(C)CC(=O)Nc3ccc(Cl)cc3)cc2)ccc1Cl 13041160 COGHCVDBGDJCHL-UHFFFAOYSA-N 456.373 5.625 0 40 JKAB Cc1csc(SCc2ccccc2C(=O)OCc2csc(-c3ccccc3Cl)n2)n1 13098567 DIYVDWLHYWMXMD-UHFFFAOYSA-N 473.044 6.878 0 40 JKAB CNc1nnc(SCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)s1 13127775 AGZUITZXGGUVQK-UHFFFAOYSA-N 471.608 5.168 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C(\CC(=O)O)c1nc2ccccc2s1 13344853 DSOZSZNIHHKIOZ-XNTDXEJSSA-N 458.370 6.172 0 40 JKAB O=C(CSc1nc2ccccc2cc1Cc1ccccc1)Nc1ccccc1C(F)(F)F 13502679 BGNHDCWGYRJOJC-UHFFFAOYSA-N 452.501 6.575 0 40 JKAB O=C(Nc1ccccc1)Nc1ccc(S[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 13578813 VOGUFOASISIQAH-FQEVSTJZSA-N 451.935 5.408 0 40 JKAB C[C@@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1 13648705 JGHMIYOBNRTYCX-HXUWFJFHSA-N 464.631 5.441 0 40 JKAB Cc1cc(C)c(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc45)[C@@H]3C2=O)c(C)c1 13659469 WHEUFGRVKOTSBF-MYKRZTLLSA-N 462.549 5.816 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1 13842425 DZTJFPNLYBPBER-UHFFFAOYSA-N 475.412 5.011 0 40 JKAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(C)cc3C)c3ccc(Br)cc32)cc1 13896201 BCWFKMOAGLRRBJ-SANMLTNESA-N 478.386 5.382 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1c(Cl)ccc2nsnc12 13945851 VBKPSBFZUYGKIM-FPYGCLRLSA-N 450.734 6.563 0 40 JKAB COc1cccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)c(C)c2-c2ccc(Cl)c(Cl)c2)c1 13960756 HGDPSUGQNWLFRH-UHFFFAOYSA-N 492.233 8.196 0 40 JKAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 14088078 VELUAVNIEUZWOO-UHFFFAOYSA-N 457.770 5.085 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1 14129459 JZSBUBSHBUFNGA-OALUTQOASA-N 468.022 5.208 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(c2nc3ccccc3s2)CC1)c1ccccc1 14249315 YFAHVVXNVZNFLV-DEOSSOPVSA-N 469.610 5.044 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1 14274703 VFDQGIFBMRFOOV-UHFFFAOYSA-N 480.387 5.947 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(OCc2ccccc2)cc1 14275468 LQATXZZPTGAQRQ-UHFFFAOYSA-N 494.576 5.904 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1C 14399145 ITPMDKNTWCMUFD-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cn1c(=O)n(CCC(=O)Nc2nc3nc(-c4ccccc4)cc(C(F)(F)F)c3s2)c2ccccc21 14779914 RNUWVMSDGDFOOS-UHFFFAOYSA-N 497.502 5.059 0 40 JKAB O=C1N(Cc2ccccc2Cl)c2ccccc2C12c1cc(O)ccc1Oc1ccc(O)cc12 15081771 PSSKTWNQYFBAEN-UHFFFAOYSA-N 455.897 5.738 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(NC(=O)/C=C/c2cccc(F)c2)c1 16050386 PQXSIFLRNRGVRO-OVCLIPMQSA-N 486.540 5.440 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4oc(-c5ccccc5Cl)nc4c3)o2)cc1Cl 16346726 FMERUVSUSZPSCM-JLHYYAGUSA-N 489.358 8.022 0 40 JKAB Clc1ccc2c(c1)c1cc(Cl)ccc1n2Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 16431163 GHMNOZORWVQYFA-UHFFFAOYSA-N 484.213 9.022 0 40 JKAB O=c1/c(=C\c2c[nH]c3ccccc23)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 16524692 IXLOIGBGWOPVSU-CRCYZHLCSA-N 494.019 5.453 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)cc1 16752265 RQPFLZMARWLFAW-NDEPHWFRSA-N 481.592 6.540 0 40 JKAB CC[C@H](Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1)C(=O)OC 16757966 JPTYEYFJWNQSBO-IBGZPJMESA-N 482.403 5.894 0 40 JKAB CCOc1ccccc1-c1nc(Cn2ccn3nc(-c4ccc(CC)cc4)cc3c2=O)c(C)o1 16840089 VPSJMYFOVNVLTL-UHFFFAOYSA-N 454.530 5.136 0 40 JKAB COc1ccc(Cc2nnc(SCc3nnc(-c4ccc(Cl)cc4Cl)o3)o2)cc1OC 19929186 XIMPYVUECFDCPV-UHFFFAOYSA-N 479.345 5.327 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCSCc3ccccc3F)c2)cc1 20036485 YDVDWBPHVYIURE-UHFFFAOYSA-N 493.025 5.252 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)c1 20049702 DIHKMOLLNZYLCY-MHZLTWQESA-N 464.631 5.064 0 40 JKAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCCSc1ccccc1 20239852 MAOHZUPKAMFDEX-UHFFFAOYSA-N 495.453 5.097 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 20451399 AYGUQEXBFYARHD-SBUREZEXSA-N 453.007 6.340 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2cc(Cl)ccc2C)cc1 20482769 PHBIWDIPIPXOGJ-RUZDIDTESA-N 499.076 6.056 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3ccc(Cl)cc3)c(Cl)c2)cc1 20490314 NXZKXLHWTRSUQQ-UHFFFAOYSA-N 463.386 5.375 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 20492701 DCGRMERAIABMGW-QHCPKHFHSA-N 482.602 5.217 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccccc3OC(F)F)o2)cc1Cl 22571415 SAKDAKMYYRTBLZ-PKNBQFBNSA-N 462.905 6.036 0 40 JKAB O=C(Nc1ccc(S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1)c1ccc(Cl)cc1Cl 22707383 QJUOPNZVITWSBU-HXUWFJFHSA-N 471.365 5.670 0 40 JKAB FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCOCC4)ncnc32)c1 23153889 PLUOTNXQEMFPFP-UHFFFAOYSA-N 481.522 5.241 0 40 JKAB Cc1ccc(Sc2nc3c(C)cccc3cc2/C=C2/N=C(c3ccccc3C)OC2=O)cc1 27573036 OYZCTFIDLYZUDQ-LFVJCYFKSA-N 450.563 6.656 0 40 JKAB O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccc(-c2ccc(Br)cc2)o1 32118785 JRSKSQSKBZFCBQ-UHFFFAOYSA-N 459.409 5.138 0 40 JKAB CCOc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(Br)s4)ns3)no2)cc1 32593505 VCFGVNKUVSEUEE-UHFFFAOYSA-N 477.365 5.335 0 40 JKAB CC(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCC2)cc1 32623119 BGQCLSZCPYBMRY-XMMPIXPASA-N 475.589 5.193 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc2ccccc2n1CC(=O)Nc1ccc(F)cc1 32957749 YUUKYPDDYDDUCP-CQSZACIVSA-N 485.346 5.612 0 40 JKAB N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1N1CCN(Cc2ccccc2)CC1 33586978 PTQUFEQHTWTJSP-UHFFFAOYSA-N 484.987 5.768 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cn(Cc4ccccc4F)c4ccccc34)C2=O)o1 33667280 MINBUBWHZWIESZ-FSJBWODESA-N 490.512 5.445 0 40 JKAB Cc1ccc(C(=O)O)cc1N1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S 35039515 FELBORBOCZKGCP-WSDLNYQXSA-N 496.009 6.331 0 40 JKAB COc1cc(/C=C2/SC(Nc3ccc(C)cc3)=NC2=O)ccc1OCc1ccc(Cl)cc1 35645548 LEZUMIZPAPXUIJ-OEAKJJBVSA-N 464.974 6.318 0 40 JKAB O=C(CSc1ncnc2ccsc12)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 36625977 OIOJBVJSROWMFV-KRWDZBQOSA-N 460.540 5.501 0 40 JKAB Cc1cc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)o2)ccc1Br 45943241 FGQXJJVOAFAUNK-UHFFFAOYSA-N 482.197 5.906 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2s1)c1ccccc1 59489684 RZDAIEIQJHKSQS-UHFFFAOYSA-N 480.570 6.225 0 40 JKAB O=C(c1cnc2ccc(Cl)cc2c1Nc1ccc(Br)cc1)N1CCSCC1 64471947 KPQLYHZRUQIHMS-UHFFFAOYSA-N 462.800 5.583 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccccc3F)C2)c(OC)c1 95945218 YYYSRNAFMDDELC-SFHVURJKSA-N 473.298 5.190 0 40 JKAB COc1ccccc1C(=O)N1C(=S)N(c2ccc(F)cc2)[C@@]2(C)C[C@H]1c1cccc(OC)c1O2 100034202 XJZAVOJVLMXCME-RXFWQSSRSA-N 478.545 5.330 0 40 JKAB CCOC(=O)C1=C(C)NC(SCc2ccc(Br)cc2)=N[C@H]1c1ccccc1OC 100084374 GRLVRJCECHLWPM-FQEVSTJZSA-N 475.408 5.229 0 40 JKAB Clc1ccccc1/N=c1\oc2ccc(Br)cc2cc1-c1nc2ccccc2[nH]1 100390209 UMBSPIAXVHLFCU-QYQHSDTDSA-N 450.723 6.624 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccc(F)cc2)C=C(c2ccc(Cl)cc2)N3)cc1 101016732 KOBJVIGHIKOPQD-JOCHJYFZSA-N 495.967 5.236 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](c5ccccc5)CC[C@H]4C3=O)cc2)cc1 101223916 CZWLFBTUHJVFNG-DMDYGQEQSA-N 481.548 5.108 0 40 JKAB COc1cc(-c2ccc(NC(=O)[C@@H]3C[C@@H]4CC[C@@H]3C4)c(OC)c2)ccc1NC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2 102119217 YKLKDAUJNMCJJR-CWWQAOSHSA-N 488.628 6.120 0 40 JKAB Cc1nn(-c2ccccc2)c(O)c1[C@@H](c1ccccc1Cl)c1c(C)[nH]n(-c2ccccc2)c1=O 102835930 OKIOUKCDSAGLAX-VWLOTQADSA-N 470.960 5.507 0 40 JKAB Cc1ccc2c(c1)s/c(=N/Cc1ccccc1)n2CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 102949836 CJFKGOYCIKCNQG-BYNJWEBRSA-N 489.950 6.423 0 40 JKAB COc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Br 106703982 DKDNENKHDOBEQM-SXGWCWSVSA-N 497.208 5.765 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4Cl)c(Cl)c3)C2=O)cc1 106706844 XUVDLTANSIEZPA-QRVIBDJDSA-N 484.404 7.117 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc(I)c1OC 107935521 JCKQOPGBROQESM-UHFFFAOYSA-N 466.102 5.258 0 40 JKAB O=[N+]1c2ccccc2N(O)[C@H](CSc2nc3ccccc3[nH]2)[C@@H]1CSc1nc2ccccc2[nH]1 137318706 RLKVZDXJNCDWMU-YADHBBJMSA-N 489.606 5.381 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)ccc1O[C@@H](C)CC 215053243 WXARVCFCPMDZKM-PCXKXAPESA-N 490.419 6.262 0 40 JKAB Cc1cccc(CN(C(=O)CCCOc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222535578 BFFRMMXPVRIHQT-GDLZYMKVSA-N 486.656 5.566 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 222673435 QOUPASRNMOIWPB-AREMUKBSSA-N 495.088 5.844 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c2ccccc2O1 223227329 PKSXCGXENKDJPX-HSZRJFAPSA-N 496.604 5.220 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n(-c2cccc(Cl)c2)c1C 223297148 ZKVAJSAQELIMJE-GVXSCFBNSA-N 481.065 5.602 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 223364501 IHGNMCJSKJMRHT-SANMLTNESA-N 495.088 5.658 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 223425518 BPNMQZOQWVEXLO-WXVAWEFUSA-N 477.048 5.746 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1Cl 223527761 CMRVTWRUMSPXEL-GOTSBHOMSA-N 463.969 5.233 0 40 JKAB C[C@@H](CNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 223533080 OSFWTXCBXSAFIQ-KRWDZBQOSA-N 477.413 5.109 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 223579837 DLJNOGIDCMKNNS-NRFANRHFSA-N 483.867 6.302 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC)cc3)o2)cc1 223775784 PJCZIPSJKPDEIR-UIOOFZCWSA-N 471.582 5.926 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 223978855 IASYNJMUNOMXOC-MHZLTWQESA-N 474.670 5.395 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224025467 UIIJEOCKFVDWJI-UIOOFZCWSA-N 484.581 5.177 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccccc1C 224099887 ANEYHQYQHFKZCV-UHFFFAOYSA-N 453.538 6.414 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224289726 SBGUCHJNGMMAOS-RUZDIDTESA-N 493.047 5.582 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)c1 224312945 LSSCDCTVVOJINL-DQEYMECFSA-N 468.582 5.364 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 224537638 OIHCIOBUUHQQEW-SANMLTNESA-N 497.466 6.092 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 224705686 GQYBMUOSQMMPMX-HSZRJFAPSA-N 461.071 5.710 0 40 JKAB COc1ccc(OCCCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224721662 FIMLDWHMDYCWPS-QFIPXVFZSA-N 466.622 5.029 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccn(C4CCCC4)c3)cc2)cc1 224722429 DDPLFGBFTRHRJB-URLMMPGGSA-N 494.664 7.276 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)c(OC)c1 224803561 RTEWVVBRCYBJRA-RRPNLBNLSA-N 490.673 6.199 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224868790 AHWLWLFCDHTDIP-LJQANCHMSA-N 491.459 5.855 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4ccccc4F)CC3)o2)c(OC)c1 224936494 QWUVSMJAJXAVOV-UHFFFAOYSA-N 487.531 5.127 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224968725 YZXGDNGOAGACCU-QFIPXVFZSA-N 478.677 5.792 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 225062016 QLBHRYCWUJQSCR-NDEPHWFRSA-N 462.678 6.307 0 40 JKAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1NC(=O)C(C)(C)C 225098961 DUVIFMUBJGRQGF-DNQXCXABSA-N 491.661 5.207 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 225186994 XPKRYAUEWQPDLP-VWLOTQADSA-N 485.068 6.099 0 40 JKAB CCOc1ccc(Nc2cc(C)nc(NC(=S)NCc3ccc(Cl)cc3Cl)n2)cc1 225199993 PPDAXLLVQICQBW-UHFFFAOYSA-N 462.406 5.721 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 225211655 HMHKERIPULCWQK-DLBZAZTESA-N 451.007 5.044 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 225300508 LJKNMULXRGNHAI-HSZRJFAPSA-N 495.878 6.446 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 225330685 NAONSCJOAJMOIW-NRFANRHFSA-N 469.840 5.913 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 225350367 VBNOLNQCXZOQSQ-DLBZAZTESA-N 497.488 5.567 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1 225637153 YKFMQIUVGWBLJQ-NDEPHWFRSA-N 472.629 5.184 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 225659044 LUTVFDRAYBPGRS-QGZVFWFLSA-N 467.462 5.665 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 225721938 ALIYUKVGCCMZAJ-AVRDEDQJSA-N 479.448 5.711 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 225725574 JNPDOEFRHGIKKO-VGSWGCGISA-N 481.489 6.198 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 225748361 DMTMHHIITZPAFA-QVKFZJNVSA-N 469.840 5.911 0 40 JKAB Cc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922457 YKEZPBXRIQZCOP-INIZCTEOSA-N 456.015 5.564 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 248258975 LVLYEPAAFQPDFO-PCEYSVKOSA-N 476.576 5.275 0 40 JKAB CC(C)c1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)cc1 257266185 MBXLULRISKQMQM-VJTSUQJLSA-N 465.041 6.240 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)CCc2ccc3c(c2)C[C@](C)(Cc2ccc(C(C)C)cc2)O3)cc1 257290211 QCASVOHMWKVZDR-YTTGMZPUSA-N 499.651 6.101 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1NC(=O)c1ccc(Cl)cc1Cl 408556329 HTLJEVMMGKDWFG-UHFFFAOYSA-N 499.803 6.017 0 40 JKAB CCc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3c(C)cccc3C)cc3cc(Cl)ccc32)cc1 408578284 KQNZVAIEGDRAII-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OCC(=O)OC(C)C 408600268 AXHFDDOAKQIYKL-UKWGHVSLSA-N 493.940 5.055 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(F)cc4F)o3)C2=O)c1 408601464 KAABBVBXMZHVBQ-RGVLZGJSSA-N 486.521 5.622 0 40 JKAB Cc1c(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)c2ccccc2n1Cc1ccc(F)cc1 408633656 LHRBWBIHERDSLZ-OYKKKHCWSA-N 457.530 6.231 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)O)n[nH]2)c1 408634910 XWUVOWGBSPFMRA-FMCGGJTJSA-N 489.553 5.286 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3Cl)[C@@H](C)C(=O)c3ccc(C)cc3)C(=O)[C@@H]2C1 408648659 KAQSHLDJBUPGLJ-NBHGPNQESA-N 499.394 5.272 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1 408705739 MMMWRXXGASWLAA-OAHLLOKOSA-N 479.385 5.509 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc(C)c4)c(OC)c3)C(=O)O2)cc1 409003494 HMEAWMXYMKFTKE-ULJHMMPZSA-N 485.536 5.746 0 40 JKAB CCCc1sc2nc(SCCCc3ccccc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409112536 DFWFWESHXNOYQC-UHFFFAOYSA-N 469.075 7.086 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccc(C)c(Cl)c2)cc1 409114198 DNGILPIOHNJQRB-UHFFFAOYSA-N 471.022 5.716 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C1=O)c1ccccc1 409128945 JJWODTVMVSFRIN-ONUIUJJFSA-N 482.561 5.640 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2CC)cc1 409161588 WDJXHRMEKASFQH-GOSISDBHSA-N 460.603 5.884 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)S(C)(=O)=O 409179221 QMEHWAVJMMXXJN-UHFFFAOYSA-N 496.938 5.886 0 40 JKAB O=S(=O)(NCCSCc1ccc(Cl)cc1Cl)c1ccc(Br)s1 409181235 ABBHSPAHCXTFDF-UHFFFAOYSA-N 461.255 5.029 0 40 JKAB COc1cc(OC)cc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(C)c(C)c3)n2C)c1 409197349 CIJVYZYXXSTXMC-DQSJHHFOSA-N 458.583 5.796 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O 409203080 UYAPTAPADIQIAV-LFVJCYFKSA-N 475.566 5.798 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccccc3Br)[C@](O)(C(F)(F)F)[C@@H]2C1 409348948 QFJLFPLRYBPKLZ-BBEGDGIKSA-N 461.322 5.364 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c1ccc(C)c(C)c1 409388423 GSBBMNDRHQLVQW-UHFFFAOYSA-N 488.609 5.608 0 40 JKAB COc1cc(-c2nc(O)c3ccccc3n2)cc(Br)c1OCc1ccccc1Cl 575411009 VDMLRJUOIYOUDM-UHFFFAOYSA-N 471.738 6.006 0 40 JKAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(F)cc2)n(Cc2ccccc2OC)n1 585263393 CIDUYOMFLPQMBN-UHFFFAOYSA-N 474.532 5.829 0 40 JKAB COc1ccc(C(=O)Nc2sc(C(C)C)cc2C(N)=O)cc1COc1cccc(Cl)c1Cl 652854 YMKDDFNASTUNCD-UHFFFAOYSA-N 493.412 6.117 0 40 JKAB COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccccc4Br)sc3n2)c1 661288 WCEWOQLOICMHRN-UHFFFAOYSA-N 454.349 5.569 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2-c2ccccc2)cc1 870379 WNELJTDGAAPHOI-UHFFFAOYSA-N 490.658 5.260 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1O 915844 CKPUGVNJWIMVBL-UHFFFAOYSA-N 466.950 5.033 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(O)cc2)n2nc(-c3ccccc3Cl)nc2N1 940793 VLJRKTGNJGSUGE-JOCHJYFZSA-N 457.921 5.232 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)C[C@@H](C)CC5)cc1 1376568 RMDVZUDWYRADOF-AWEZNQCLSA-N 493.658 5.521 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)Oc1cccc(Br)c1 1783224 UGMYTKRASRHMLK-AWEZNQCLSA-N 474.376 5.760 0 40 JKAB Cc1cccc(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)c1C 1791741 PZWYQBDOTQJCMR-MRXNPFEDSA-N 490.909 6.634 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2-c2cccc(C)c2)C2(CCCCC2)Cc2ccccc2-3)cc1 1834837 UQKGMRIZLJIIRR-UHFFFAOYSA-N 492.688 7.567 0 40 JKAB Cc1cccc(C(C)C)c1N1COc2c(cc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)C1 2124717 LQJRTCHTWCUNKC-UHFFFAOYSA-N 453.582 6.789 0 40 JKAB biogenic CCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)c3ccc(OC)cc3)ccc2c1=O 2154428 SLGPXNULCCXKEC-UHFFFAOYSA-N 460.482 5.563 0 40 JKAB biogenic C/C=C/c1ccc(OCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(OC)c1 2205821 RIOJFDNYESOHPM-FPYGCLRLSA-N 474.988 6.618 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2CCC(C(=O)OCC)CC2)sc(C)c1C 2214154 YJJQQZBZLZBIOR-UHFFFAOYSA-N 482.606 5.008 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 2232596 HKUCYMWQUQCNKZ-JOCHJYFZSA-N 454.507 5.470 0 40 JKAB CC1(C)Cc2ccccc2-c2nnc(CCCCc3nnc4n3C(C)(C)Cc3ccccc3-4)n21 2255574 LWYNPDMOQMBGDT-UHFFFAOYSA-N 452.606 5.351 0 40 JKAB Clc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(Br)cc1)N1NC=NC1=N2 2256902 SKOUDPROGOLVIT-PKTZIBPZSA-N 491.776 5.907 0 40 JKAB CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CCCC4)N2)ccc1OC(=O)c1cccs1 2286613 VDICKANHDCVDFC-HXUWFJFHSA-N 454.573 5.160 0 40 JKAB CC(C)Sc1nnc2n(Cc3ccco3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2309343 IQANFKSAKFGICP-UHFFFAOYSA-N 460.603 5.458 0 40 JKAB O=C(NC1CCCCC1)c1c(-c2ccccc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 2345830 FGJGZOVGGBHEHQ-UHFFFAOYSA-N 472.032 7.127 0 40 JKAB CC(C)O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(Cl)cc1Cl 2384805 XAISXSZMODIHSQ-QXNWPYRLSA-N 477.372 7.199 0 40 JKAB CC(C)O[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1Cl 2384809 XAISXSZMODIHSQ-WBBHLRKXSA-N 477.372 7.199 0 40 JKAB Cc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)ccc1Br 2397949 OZOVQCPIHLPOFG-UHFFFAOYSA-N 487.354 5.384 0 40 JKAB Cn1c(S[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)nnc1-c1ccncc1 2616551 UTAHWFCHNRDICQ-IBGZPJMESA-N 469.492 5.368 0 40 JKAB Cc1ccc(-c2csc(/C=C3/S[C@@H](C)C(=O)N3CC(=O)Nc3ccccc3F)n2)cc1 2645939 PISOBZRSKVVIEH-URMYYVDKSA-N 453.564 5.159 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2ccccc2O3)cc1C 2691494 FWIKRUPALVRCPS-UHFFFAOYSA-N 471.557 6.327 0 40 JKAB COC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)c1ccc(Br)s1 2759696 KYJPNGKEYWKXTA-UHFFFAOYSA-N 464.406 6.401 0 40 JKAB Cc1ccc(-c2c(C)sc3ncnc(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)c23)cc1 2889082 MDWNIYPGTHIKQH-UHFFFAOYSA-N 469.441 6.609 0 40 JKAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C(C)(C)C)cc2)c1 3282677 NQELHLLWCGAPPD-UHFFFAOYSA-N 457.979 5.682 0 40 JKAB O=c1[nH]c(CSc2ncnc3scc(-c4ccccc4)c23)nc2sc3c(c12)CCCC3 3285099 PHNKNIASLXYCPJ-UHFFFAOYSA-N 462.625 5.827 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccccc1OC(F)F)N1C(=N2)C=Cc2ccccc21 3290196 HHNAQNJAWLBKPX-RUZDIDTESA-N 488.925 7.102 0 40 JKAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)C2=O 3314415 ZVBMBPJQBKHWNF-UHFFFAOYSA-N 472.010 5.321 0 40 JKAB CCOc1ccccc1Nc1nnc(S[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)s1 3320582 CZSPRDPFJZENFE-XMMPIXPASA-N 475.639 7.014 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccccc1 3563010 FNWXYAUSTADROJ-JOCHJYFZSA-N 475.526 5.336 0 40 JKAB Cc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCCC2 3671951 KVDYBZGFRXODEY-UHFFFAOYSA-N 470.594 6.358 0 40 JKAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)o2)cc1 3764363 BIOCLHFJDRYINJ-ZVBGSRNCSA-N 497.912 5.352 0 40 JKAB O[C@H]1C[C@H]2CCCC[C@H]2C[C@@]1(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 5385373 AIBSLSNLTJLQEI-VMGOQZOXSA-N 458.598 5.993 0 40 JKAB Cc1ccccc1-n1c(SCCc2ccccc2)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3 8432649 ZFRHREILLJBESU-QFIPXVFZSA-N 476.667 6.188 0 40 JKAB CCOc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc4c(c3c2)CCCC4)cc1 8439010 WUDYUYLVNICQIS-UHFFFAOYSA-N 475.566 5.746 0 40 JKAB CCOc1ccc(C2=NN(c3nc(-c4ccc(OC)cc4)cs3)[C@@](O)(C(F)(F)F)C2)cc1 8711517 KHADCPAJKIPPNL-NRFANRHFSA-N 463.481 5.083 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCN(Cc3ccccc3)CC2)cc1 8717707 GCCUYIMDBWZRAI-SANMLTNESA-N 474.004 5.884 0 40 JKAB Cc1cc(-c2cc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)c3c(C)noc3n2)c(C)o1 8727564 BQUIPOITLTVPIE-UHFFFAOYSA-N 466.925 5.150 0 40 JKAB COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 8759511 LWINUEAWVWBZDQ-IBGZPJMESA-N 475.976 5.688 0 40 JKAB Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3n2)cc1 8833125 LNQOTCFWMJSNAS-UHFFFAOYSA-N 486.000 5.971 0 40 JKAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3cccc4ccccc34)=NN12 8837945 LWRNEFVZZGSMQO-QHCPKHFHSA-N 462.391 5.568 0 40 JKAB Cc1ccc(CN2C(=O)c3n[nH]c(-c4cc(Cl)c(C)cc4O)c3[C@H]2c2cccc(O)c2)cc1 8845413 UXWLNWZLMGFVHX-RUZDIDTESA-N 459.933 5.504 0 40 JKAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N(C)[C@H](C)c3nc4ccccc4s3)o2)cc1 8862419 VMLRHEPBWVRTSX-MRXNPFEDSA-N 481.647 5.504 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1Cl 8898962 GUTLWXJGNMRUOC-UHFFFAOYSA-N 498.218 7.838 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)c1Cl 8899947 VTANVZHQYVXFOV-UHFFFAOYSA-N 476.747 6.484 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=O)c3cc(Br)ccc3Cl)sc2c1 8903608 JPKNXBWSGDTNMU-UHFFFAOYSA-N 453.745 5.530 0 40 JKAB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2cc(Cl)ccc21 8922592 RCFYOMMASWDRCS-NDEPHWFRSA-N 459.973 5.535 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)sc2c1CCCC2 8951742 XUQGFGLHPHXINQ-FQEVSTJZSA-N 461.539 5.120 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc5c(c4)CC(=O)N5)cs3)[C@@H](c3ccco3)C2)cc1 8987608 YDHIORYZPPCZSW-JOCHJYFZSA-N 456.527 5.262 0 40 JKAB c1ccc(CSc2nc3c(c(N4CCOCC4)n2)C2(CCCCC2)Cc2ccccc2-3)cc1 9158224 QAGQDBYSSPDTAM-UHFFFAOYSA-N 457.643 6.031 0 40 JKAB biogenic COc1ccc(Cl)cc1NC(=O)CSc1nnc(C(c2ccccc2)c2ccccc2)o1 9200042 GVMDEQRNQCJFHI-UHFFFAOYSA-N 465.962 5.643 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(c2=O)[C@H]2CCCC[C@H]2S3)c1 9231993 XOCWQKOBSXVQFN-VQTJNVASSA-N 481.618 5.543 0 40 JKAB O=C(CSc1nc2c(c(=O)n1-c1cccc(Cl)c1)[C@@H]1CCCC[C@H]1S2)NCc1ccccc1 9232054 WUMXWDAVDWTBJU-WOJBJXKFSA-N 498.073 5.426 0 40 JKAB Cc1cc(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c(C)n1[C@@H]1CCS(=O)(=O)C1 9244529 QTFUXUNJRNRINE-GOSISDBHSA-N 497.667 5.111 0 40 JKAB Cc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@@H]3c1cccnc1 9267030 OXVKMPDVMHJDOE-QHCPKHFHSA-N 471.524 5.275 0 40 JKAB Cc1cccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1C 9295273 AOHZGLJMIBIOBY-BJKOFHAPSA-N 489.576 5.011 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cc(Cl)ccc3Cl)n2)cc1Br 9312018 LDGWWYACDWXVDT-UHFFFAOYSA-N 458.164 6.140 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cs1 9313657 YDMCDJOOHOPYLF-ABSORMQESA-N 489.597 5.366 0 40 JKAB O=C1[C@H]2[C@H]3C[C@@H]([C@H]2C(=O)N1c1cccc(C(F)(F)F)c1)[C@@H]1C(c2ccc(Cl)cc2Cl)=NO[C@H]31 9347754 RNSMUWTVOGYBDW-QCTDFANMSA-N 495.284 5.187 0 40 JKAB COc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccc(C(C)(C)C)cc1 9360998 RNDCNDZLFBDOPG-UHFFFAOYSA-N 454.570 5.990 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 9451496 JWPFSHTWWQNWEV-CQSZACIVSA-N 467.595 5.341 0 40 JKAB CC[C@@H](C)N(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 9494990 YZMAZZZZJMQYRE-OAQYLSRUSA-N 456.652 5.038 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 9501439 PPJCCWOKDYXCPP-UHFFFAOYSA-N 494.595 5.098 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccc(OCc4ccccc4Cl)cc3)cc(C(F)(F)F)c12 9594879 OERYINOXZPPGRX-UHFFFAOYSA-N 493.916 7.647 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)o1 9805609 ZBSQVQRHOKWCKO-JAIQZWGSSA-N 453.903 5.843 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)o1 9870422 AUNKKOPFFMONKY-KBPBESRZSA-N 472.567 5.270 0 40 JKAB Cc1cc(C)n2c(CCCNC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)nnc2n1 9914207 OXMYUYAJSUGRDF-UHFFFAOYSA-N 476.993 5.034 0 40 JKAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccc(C3CCCCC3)cc2)CC1 10010506 HMCASNJMTJPJFI-UHFFFAOYSA-N 470.013 5.074 0 40 JKAB CC(C)Sc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(Cl)cccc3s2)cc1 10020331 WMAUGAIFXJSHCV-UHFFFAOYSA-N 454.020 6.692 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 10039267 MFMIOBOGQGRFRK-RIYZIHGNSA-N 456.951 5.110 0 40 JKAB CCOC(=O)Cc1csc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)n1 10042672 NMOJXULLEHYKHM-UHFFFAOYSA-N 451.935 5.370 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)c2)cc1 10371767 FSPBNMKZRCQSJG-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB O=C(Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)c1cc2ccccc2o1 11855333 LARVIWOKJFAIPV-UHFFFAOYSA-N 479.521 5.350 0 40 JKAB CCc1ccc(N2C(=O)[C@@H](C)S[C@@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1 12413303 WMTOOOOFHDTUAP-QUGAMOGWSA-N 463.002 5.771 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1C[C@@H]2CCC[C@H](C1)N2Cc1cccs1 12494918 JTNNRDXPPTXNJB-MQVJKMGUSA-N 457.949 6.128 0 40 JKAB CC1(C)C[C@@]2(C[C@H](c3ccccc3Cl)c3cc(Cl)c(OC(=O)C4CC4)cc3O2)NC(=S)N1 12635327 BRCMTJVECMCAKS-GYCJOSAFSA-N 491.440 5.566 0 40 JKAB O=C(NC1CC1)c1cccc(NC(=O)c2cn(Cc3ccccc3Cl)nc2-c2ccccc2)c1 12797784 TUPPJDNZVOSTHA-UHFFFAOYSA-N 470.960 5.396 0 40 JKAB COc1cccc([C@@H]2c3sc(=O)n(-c4ccccc4)c3SC[C@@H]2C(=O)Nc2ccc(C)cc2)c1 12861542 NTVCMFGKHQQDAC-GOTSBHOMSA-N 488.634 5.709 0 40 JKAB CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1-c1ccccc1C 12900359 TYKIPMIWXZVTHS-UHFFFAOYSA-N 456.615 5.614 0 40 JKAB O=C(N[C@H](COC(=O)c1cccc(Cl)c1)Cc1ccccc1)c1ccc(Cl)c(Cl)c1 12959817 CQLALXQWMJZMAC-IBGZPJMESA-N 462.760 5.845 0 40 JKAB COc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCOCC2)cc1OC 13059213 DCEMIYPYMSNCRI-DEOSSOPVSA-N 466.603 5.056 0 40 JKAB Cc1nc(-c2cccc(N[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2)cs1 13113480 AVVUELOYYNGEGI-OAHLLOKOSA-N 490.551 5.413 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495836 DVHLVSRPHAIJDX-RUZDIDTESA-N 486.664 5.473 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 13496624 CBZJWGJFQYJENE-MUUNZHRXSA-N 482.605 5.584 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(OCc2ccccc2Cl)cc1 13684840 BUGKXOZDXYSWBR-UHFFFAOYSA-N 471.944 5.496 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 13842645 BYLMGUWIWJCISC-UHFFFAOYSA-N 479.433 6.038 0 40 JKAB COc1cccc(Cn2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)c1 13960672 KLVVZOANLREROG-UHFFFAOYSA-N 472.438 6.477 0 40 JKAB Clc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1 14128800 DLFGWVUBHOBMHW-GDLZYMKVSA-N 474.995 7.548 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)cc(Cl)c4o3)ccc2C)cc1 14274695 ZHADZOARHKYUHK-UHFFFAOYSA-N 484.408 6.799 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14274779 SAOUCIJFHAWYEJ-UHFFFAOYSA-N 494.831 6.634 0 40 JKAB CCCc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccc(Br)cc1 14406311 SLZUBJKHAVXLOE-UHFFFAOYSA-N 491.454 7.296 0 40 JKAB CC(=O)c1cccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Sc2ccc(C)cc2)c1 15860656 NKDBLXVVZYBEFN-UHFFFAOYSA-N 499.661 6.992 0 40 JKAB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCc1ccc(Cl)cc1 15911947 XXIIHXPQZPIPHD-DEOSSOPVSA-N 477.948 5.194 0 40 JKAB Cc1ccc(NC(=O)Cn2c([C@@H](Cc3ccccc3)NC(=O)c3ccccc3)nc3ccccc32)cc1 15912068 JSZLOHGYGJDDHP-HHHXNRCGSA-N 488.591 5.697 0 40 JKAB Cc1ccccc1NC(=O)c1cc(Br)cc(Br)c1I 16362949 SBETUZHYYSWTHU-UHFFFAOYSA-N 494.952 5.377 0 40 JKAB O=C1CCCN1c1ccc(CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)cc1 16844451 MLTHOZQLCPJAIS-UHFFFAOYSA-N 498.633 5.474 0 40 JKAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4ccc(C)cc4Cl)nc23)cc1 16846719 RTFDNAJPGQSLJN-UHFFFAOYSA-N 470.019 5.663 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4cc(C)cc(C)c4)nn3)s2)c1 17010617 MQAARWNAEPYLDD-UHFFFAOYSA-N 476.627 5.932 0 40 JKAB Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C 17138111 OWUAOTOTNPJNET-UHFFFAOYSA-N 481.021 6.079 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Br)cc1F)c1cccs1 17249000 WUGAGAUQTUUXBE-UHFFFAOYSA-N 479.356 5.137 0 40 JKAB O=C1COc2ccc(-c3cc(-c4ccccc4)cc(-c4ccc(Br)cc4)n3)cc2N1 19898028 SKAYJKOPWUSMGF-UHFFFAOYSA-N 457.327 6.176 0 40 JKAB CC[C@@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20037911 CFTBGIWBZYTKFW-RUZDIDTESA-N 450.604 5.075 0 40 JKAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CSc2ccccc2)cc1 20042959 SIOQZKCGOMRJCY-UHFFFAOYSA-N 482.627 5.024 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 20057995 AZXGLTMPLAHQBQ-UHFFFAOYSA-N 451.035 5.562 0 40 JKAB biogenic,in-vitro CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(OCc3ccccc3)cc2)CC1 20412533 DMAKITSSCXLELL-UHFFFAOYSA-N 492.019 5.476 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 20488549 OMFCGTVQMVNGSA-MRXNPFEDSA-N 491.034 5.577 0 40 JKAB FC(F)(F)c1cccc(N2CCN([C@@H](c3ccccc3)c3nnc(-c4ccccc4Cl)o3)CC2)c1 20509643 WTBKOXCDAQQCGN-QHCPKHFHSA-N 498.936 6.320 0 40 JKAB CCCCOc1ccc(NC(=O)Nc2cccc(NC(=O)Nc3ccc(OCCCC)cc3)c2)cc1 20594793 KQSFDOGYUFRYFW-UHFFFAOYSA-N 490.604 7.332 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(CCc2ccc(Cl)cc2Cl)CO4)cc1 20609998 WFDDAFSYHHKQBP-UHFFFAOYSA-N 496.390 6.478 0 40 JKAB biogenic COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccc(Cl)cc2)[C@H]3c2ccc(OC)cc2)cc1 21487081 NNFQKXFZWNMLJS-BGEZOLGLSA-N 486.999 6.794 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 22231854 GHRWEHMCVNWTBZ-UHFFFAOYSA-N 480.630 5.321 0 40 JKAB Cc1ccc(N2CCC[C@H](C(=O)N(Cc3nc(-c4ccc(Cl)cc4)no3)C3CCCCC3)C2)cc1 22255976 IBSRSGHTWGRLKP-QFIPXVFZSA-N 493.051 6.276 0 40 JKAB COc1cccc(-c2nn(-c3nc(-c4ccccc4)c(C)s3)c(-c3cccc(OC)c3)c2C)c1 22579523 VIRRDEGTRJXBIV-UHFFFAOYSA-N 467.594 6.964 0 40 JKAB O=c1c2ccccc2nc(SCc2ncc(-c3cccc(Cl)c3)o2)n1C[C@H]1CCCO1 24047517 YEOQGBXAVYVSDN-QGZVFWFLSA-N 453.951 5.176 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3ccc(C)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209265 KHWQKALJTKZADQ-UHFFFAOYSA-N 478.639 6.376 0 40 JKAB CC(=O)Nc1cccc([C@@H](C)N(Cc2ccccc2)C(=O)c2csc(-c3cccs3)n2)c1 29060376 SOXLQYDWTYKKSX-QGZVFWFLSA-N 461.612 6.234 0 40 JKAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)c12 30843903 HKBZFCPDKGWLBV-NRFANRHFSA-N 453.571 5.531 0 40 JKAB COc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1 30863441 KWFNPTZFWGZWDJ-SFHVURJKSA-N 476.554 5.055 0 40 JKAB CC[C@H](C)c1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 31903501 WSRFUQRIINQFKT-FCHUYYIVSA-N 483.612 6.158 0 40 JKAB CC(C)CCn1c(SCC(=O)c2ccc(F)cc2)nc2cc(C(=O)NC3CCCC3)ccc2c1=O 32944595 WZNXCPWVOXKYFG-UHFFFAOYSA-N 495.620 5.229 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CCCc3nc(-c4ccccc4)no3)cc2)c1 33000066 GFWBEPBYLUUGCU-UHFFFAOYSA-N 490.585 5.116 0 40 JKAB CCCC[C@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)COc1ccc2c(CCC)cc(=O)oc2c1C 35043734 GTCIWEZRTKCJSP-IWHLBADBSA-N 469.622 5.145 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1 36748998 GVWKVYILUMYCMG-NQSCKRDGSA-N 491.600 6.636 0 40 JKAB O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1)OCc1ccccc1 37632362 PVAVYPXDUYNCAL-VWLOTQADSA-N 489.572 5.017 0 40 JKAB COc1ccc(-c2nc(CSc3nccn4nc(-c5cc(C)ccc5C)cc34)c(C)o2)cc1OC 38486630 GFZNSDJMRXHGMO-UHFFFAOYSA-N 486.597 6.286 0 40 JKAB C[C@@H]1C[C@@H](C)CN(Cc2ccc(CNC(=O)CCc3ncc(-c4c(F)cccc4F)o3)cc2)C1 40121407 CTPVCHTXIZFAAM-RTBURBONSA-N 467.560 5.347 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c(C)c1 44899728 IRYGCDRIPFFBIP-XMMPIXPASA-N 498.648 6.190 0 40 JKAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 44903673 BSAHYTWIWHBEGY-HSZRJFAPSA-N 487.021 5.862 0 40 JKAB COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Cl)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 48524575 GKNONCXJBYYMOR-ZJSXRUAMSA-N 487.770 6.408 0 40 JKAB C[C@@H](NCc1nc2c(Br)cc(Br)cc2c(=O)[nH]1)c1ccc2c(c1)CCCC2 49581009 ZBEHPOPXWBKQSK-GFCCVEGCSA-N 491.227 5.178 0 40 JKAB Cc1ccc(-c2nnc3sc(CN4C(=O)S/C(=C\c5ccc(Cl)cc5)C4=O)nn23)cc1 54360591 PTRHBSZWWKHBIA-YBEGLDIGSA-N 467.963 5.051 0 40 JKAB CC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cccc2c1Cl 57313629 IWWOLAYQQHAAIX-UHFFFAOYSA-N 494.469 5.792 0 40 JKAB Cc1ccc(-c2csc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2-n2cccc2)cc1 64872299 IUQRXEMEUMCFKW-UHFFFAOYSA-N 450.563 7.559 0 40 JKAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccc(C34CC5CC(CC(C5)C3)C4)cc1)O2 64988626 JZLWTHKKBRKBMO-DRBBDDIUSA-N 494.657 5.019 0 40 JKAB Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 67246369 LCWJWSOPTYEKIW-UHFFFAOYSA-N 464.875 5.223 0 40 JKAB O=C(NCCc1ccccc1F)c1ccccc1SCc1nc2ccccn2c1Br 69385537 RTAJCCMLZHIKRK-UHFFFAOYSA-N 484.394 5.501 0 40 JKAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2cccc(C)c2C)cc1 71328102 RVLOTSWYSOFHBE-UHFFFAOYSA-N 477.674 6.716 0 40 JKAB Nn1c(Cc2cccc3ccccc23)nnc1S[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 89825901 YTUSBHHFAHEURQ-MUUNZHRXSA-N 489.604 5.934 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc1 100567747 YJSCQNQNWZNVRD-UIHHKEIPSA-N 489.997 5.036 0 40 JKAB O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1ccccc1Cl 101012745 AQBUDJAOJYOVEL-NRFANRHFSA-N 462.340 5.893 0 40 JKAB C1=N/c2ccccc2OCCOc2ccccc2/N=C/c2ccccc2NCCNc2ccccc2/1 104206041 CRPVRUGNILAJEC-WXGDAXOSSA-N 476.580 6.483 0 40 JKAB Cc1c(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1 106696201 IMNJHXWYFHMEQC-MYYYXRDXSA-N 456.542 6.374 0 40 JKAB O=C1S/C(=C\c2cc(Cl)cc(Cl)c2O)C(=O)N1Cc1ccc(Br)cc1 106723456 ACRMAJMGNZBNLS-NSIKDUERSA-N 459.148 5.698 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 106724873 LDXIOVMLTIAROM-GQFJFNLSSA-N 476.392 5.872 0 40 JKAB CC1([C@H]2CC[C@H]3[C@@H]4CCC5=CC6(CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)SCCS6)SCCS1 119172477 XJYRXAXQNINNPC-MHYDGWTMSA-N 482.846 6.909 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 205692697 NBJJXFKHUOGNMR-GIJQJNRQSA-N 466.342 5.172 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)C2=O)c1 214587288 GWZLHIBASVDUPC-FSJBWODESA-N 484.404 7.117 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222454399 ZYRLKKJWCNINJT-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(OC)cc1 223127538 GWNIJNJEYXQBGR-SANMLTNESA-N 479.020 5.405 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1 223185482 NXAVYLIISUSGSW-OALUTQOASA-N 491.495 5.404 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1)c1ccc2c(c1)CCC2 223260851 PIZRCOKZHCYASV-MRXNPFEDSA-N 499.057 5.293 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 223309306 YPEBSFSDKIMZPY-CUBQBAPOSA-N 488.697 5.783 0 40 JKAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCc1ccccc1Cl)c1ccccc1 223550399 VRNVJUOFXMQCJK-SANMLTNESA-N 464.993 5.535 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 223628003 OFEJPYIAHLMKIK-LXFBAYGMSA-N 491.075 6.136 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3C)ccc21 223678643 DATJYRSDABPYPZ-BWAHOGKJSA-N 479.605 6.594 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 223762140 RIQNRAUCZCAONM-IBVKSMDESA-N 481.011 5.576 0 40 JKAB O=C(CSCc1ccc(Br)cc1)Nc1nnc(-c2ccc(Cl)cc2)s1 223854612 JLDZJNLZXVXTIY-UHFFFAOYSA-N 454.802 5.493 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223913464 YBKAYHIFNYCQIZ-FTJBHMTQSA-N 489.044 6.547 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1Cl 223914850 YIGXLSSCPDRAPM-FTJBHMTQSA-N 489.044 6.547 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224059810 AKUNOVQWCRYVQL-AREMUKBSSA-N 450.667 5.683 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224105714 VBESGTODCPRUCS-JOCHJYFZSA-N 497.639 5.099 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccccc1Cl 224139673 DGYGIQHOMNRCLK-UHFFFAOYSA-N 459.929 6.972 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 224243508 MCXZZJMQKVTYNN-XMMPIXPASA-N 473.082 5.748 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224483192 WOGWHODGMJALQI-BJKOFHAPSA-N 489.984 5.959 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1c(C)c(C)n(-c2ccccc2)c1C 224587066 GVSIXGOINIZEPA-KAYWLYCHSA-N 468.626 5.983 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224723599 JUVUTLURVQFQGN-NRFANRHFSA-N 471.041 5.510 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2O1 224749659 QQWUUJQPRHGTND-HSZRJFAPSA-N 484.662 5.372 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224758392 CSLOHKPXSCTPHT-UHFFFAOYSA-N 497.375 5.360 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224782661 PJGZZEOZMGWLRY-SSEXGKCCSA-N 498.667 5.888 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224788838 NGNGFXLQVKWQJA-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 224811287 GJECPACHPKDDRC-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 224847792 XRSCGADAVFPRGO-QHCPKHFHSA-N 495.516 6.364 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224876158 YMJWIDPYGGIQTH-GOSISDBHSA-N 461.433 5.711 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)c1ccc(Cl)c(Cl)c1 224900166 DJSHCZXAZOKGRE-UHFFFAOYSA-N 469.434 5.270 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)ccc1F 224906109 AHXVNEOYQHKHKY-FTJBHMTQSA-N 471.605 5.563 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(Cl)c1 224914110 DDNFSWJZFXSVEM-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2Cl)s1)c1cccc(I)c1 224968710 IAEPDCUOZJIDNF-UHFFFAOYSA-N 487.775 5.341 0 40 JKAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COc2ccccc2)cc1 225087658 ITURUHRZRYXDAV-SVBPBHIXSA-N 497.624 5.098 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 225222242 RWDKHICRYVULSI-VWLOTQADSA-N 451.010 5.759 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C)cc1 225325812 WFTKVFXGQVJVBX-VWLOTQADSA-N 468.663 5.352 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 225352544 FARJJQSECGTHHJ-UIOOFZCWSA-N 498.608 5.535 0 40 JKAB COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccc(Cl)cc3)n2)cc1 225533045 UHSMJHFHYZLGOL-UHFFFAOYSA-N 490.972 5.449 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225570583 CZGPXGUKAGJTBM-LJQANCHMSA-N 492.019 5.176 0 40 JKAB CCOC(=O)c1c(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)sc2c1CCCC2 225580123 ASNZWXWAHIUDGZ-UHFFFAOYSA-N 479.017 5.447 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 225648245 DTYZPGJPKOYZSK-OAHLLOKOSA-N 455.813 5.521 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(C(C)C)c1C 225664706 KUFLMMRNXQFHTP-IZZNHLLZSA-N 491.661 5.091 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1 225724408 AODAASHYHRQILX-KRWDZBQOSA-N 495.458 5.011 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225784794 XVTNCTPNVBTSCU-UHFFFAOYSA-N 479.410 5.527 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225864746 UHHQIIBKKBDAQL-UHFFFAOYSA-N 494.922 5.753 0 40 JKAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(Oc2ccccc2)cc(N2CCCC2)n1 225917486 OZWDQAYVXZYVQQ-UHFFFAOYSA-N 471.586 5.616 0 40 JKAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)ccc1OCc1cccc(Cl)c1 245241980 VMLMMWGSJCHEAD-VRYVMVSQSA-N 486.058 6.330 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)O 247428998 UDZMUZLAPFJGPK-NEWJYFPISA-N 476.370 5.842 0 40 JKAB CCOc1ccc(O[C@H](C)C(=O)NC[C@H]2CC[C@H](c3ncc(Cl)cc3-c3ccncc3)CC2)cc1 253530822 ZIMKFRKGNOEGHO-KCZVDYSFSA-N 494.035 6.053 0 40 JKAB COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)n2)c1 257311367 UJCHBWGCJYLCBK-FQEVSTJZSA-N 467.451 5.025 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccc(CSc4ccccc4)cc3C)cc2)cc1 408547875 ODTBQDNPRMHDCK-UHFFFAOYSA-N 469.675 8.140 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408551932 JZJVNXDMOXQVFC-UHFFFAOYSA-N 492.519 5.395 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1 408554076 YVGRDXYJVPHRKZ-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB O=C1CS[C@H](c2cc(Cl)ccc2OCc2ccc(Cl)cc2)N1c1ccc(Cl)cc1 408555533 HDCUXQMCHJOOHV-JOCHJYFZSA-N 464.801 7.004 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408558656 VBYHTDQFXCYGMM-UHFFFAOYSA-N 493.818 6.984 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(OCC)c(NC(=O)c3cccc(Cl)c3)c2)cc1 408559415 WXHWQEKDZZNXMT-UHFFFAOYSA-N 487.021 6.134 0 40 JKAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(O[C@H](C)C(=O)NCC(C)C)cc3)ccc21 408602727 IVTYJWJLHKEGAY-LJQANCHMSA-N 493.629 5.155 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1 408624731 RKDLTAJWFKREDT-UHFFFAOYSA-N 492.641 5.497 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CC1=O 408637528 AEUZBWJSKHJKEQ-KRWDZBQOSA-N 450.922 5.441 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(Br)cc2)cc1 408698839 SDYOPZJUMGRNCE-UHFFFAOYSA-N 476.330 5.045 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)c1 408705413 FCKJDTVHJUHSJP-UHFFFAOYSA-N 462.921 5.161 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 408911227 MHFPPBGXZIJOLZ-VGOFMYFVSA-N 476.476 5.167 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)Cc2ccccc2)c(C)c1 409056947 FMKKAOAQRWVWDH-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB CCCc1sc2nc(SCc3cccc(F)c3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409109584 HRRCNTYQUOOPGO-UHFFFAOYSA-N 452.620 6.702 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409118672 PAHVBVUHPRGEFH-UHFFFAOYSA-N 485.238 8.198 0 40 JKAB COc1cc(CNc2ccccc2C)cc(Br)c1OCc1cccc2ccccc12 409120737 SKVQLEMHFQFKCP-UHFFFAOYSA-N 462.387 7.110 0 40 JKAB Cc1cccc(OCc2nn(CC(=O)Nc3ccc(Cl)c(Br)c3)c(=S)o2)c1 409160130 VZKASYLVPCYZPI-UHFFFAOYSA-N 468.760 5.148 0 40 JKAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3Cl)C2=O)ccc1Cl 409170060 SENYHJIMOGJIRA-OMCISZLKSA-N 499.759 5.108 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O 409178006 DFETVFCLBQBGJH-UHFFFAOYSA-N 467.908 6.087 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409178435 ICZRBLYKRMCMLG-KWKXUMAYSA-N 496.960 7.908 0 40 JKAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)c2ccccc21 409182706 NYZQAKAZANNWIZ-JMIUGGIZSA-N 453.951 5.298 0 40 JKAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 409186019 VEDOTZVDDHXDLX-UHFFFAOYSA-N 493.116 6.458 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C(=O)N1CCc1ccccc1 409199347 CCMPAAXZDQBGSX-ZXVVBBHZSA-N 465.574 6.698 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(Br)s1)c1cn(CCC(C)C)c3cccc(c13)N2 524731753 JOLLENTYXTZZBL-QFIPXVFZSA-N 498.446 5.712 0 40 JKAB biogenic COc1ccc(OCc2ccccc2)c(-c2ccc(C(=O)O)c(CCc3ccc(C)cc3)n2)c1 585265769 RAMSSBKNWPQYSX-UHFFFAOYSA-N 453.538 6.128 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCCN3CCCCC3=O)cc2)CC1 585280774 SKWLHQKPPDSHBA-UHFFFAOYSA-N 494.676 5.145 0 40 JKAB O=C(c1ccc2ncccc2c1)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643568337 ZBHGJYCXFBZKAJ-WUFINQPMSA-N 476.624 5.726 0 40 JKAB O=C(C1CCCCC1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570476 GTUZNCFZSYKTHW-UHFFFAOYSA-N 452.683 5.693 0 40 JKAB O=C(Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)C(F)(F)F)cc3)c2)cc1)C(F)(F)F 844879 SKNCECOHDWSSCJ-UHFFFAOYSA-N 484.352 6.273 0 40 JKAB CN(Cc1ccccc1)C(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 867026 MBHRUCZQSITTKU-SJORKVTESA-N 483.321 6.122 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)Nc2ccccc2)cc1 884252 COFQNZVGJLSWHZ-UHFFFAOYSA-N 457.599 5.553 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c(C)c1 885086 MNBOZYOUUBRCNI-UHFFFAOYSA-N 499.636 5.890 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1Cl 914297 IIDHLLZGPXTHSD-UHFFFAOYSA-N 470.978 5.091 0 40 JKAB Cc1ccc(Cl)cc1S(=O)(=O)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 914343 NRWJFDJZHTYJOJ-UHFFFAOYSA-N 487.046 5.559 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)Cc1cccs1 1331721 LRIKJZMAIQUGBD-MUUNZHRXSA-N 486.612 5.559 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2 1341647 AXFLPFDOJSBUES-VWLOTQADSA-N 478.520 5.027 0 40 JKAB COc1ccccc1C(=O)Oc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)c1ccccc1OC 1459395 HSWPYNWTPVLKDI-SFHVURJKSA-N 459.542 5.856 0 40 JKAB Cc1cccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)c1 1903872 WVPYUHOGNXATPU-NRFANRHFSA-N 462.640 6.145 0 40 JKAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3cc(C)cc(C)c3o2)c1 2052472 ICERAMXBFSSXKF-UHFFFAOYSA-N 479.989 6.209 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)O2)[C@H](c2ccccc2)N2N=CNC2=N1 2061183 YOGLMBJJDCBIOO-GOTSBHOMSA-N 491.776 5.907 0 40 JKAB O=C(OCc1ccc(Cl)cc1Cl)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O 2079626 VNUQXPKXNLQJTB-UHFFFAOYSA-N 495.145 6.458 0 40 JKAB Cc1cc2nc3s/c(=C\c4cccc(OCc5c(F)cccc5Cl)c4)c(=O)n3c2cc1C 2186254 LALSTDRQPQZSIT-FMCGGJTJSA-N 464.949 5.445 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 2210306 ATKYWUURWACTQC-BJMVGYQFSA-N 477.552 5.192 0 40 JKAB Cc1sc2nc(SCC(=O)c3ccc4ccccc4c3)n(Cc3ccco3)c(=O)c2c1C 2337089 WLZSVXNIFISUDM-UHFFFAOYSA-N 460.580 5.844 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3OC)nnc2-c2ccccc2F)cc1 2355419 BEWZOYOQCIRLBC-UHFFFAOYSA-N 478.549 5.130 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)cc1 2362354 JAWCWJFGDCPXIH-DEOSSOPVSA-N 477.919 5.690 0 40 JKAB CC(C)CCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2396236 CZUWVKFCNZFAGA-DODOAAEWSA-N 478.617 7.653 0 40 JKAB Cc1ccc(NC(=O)c2c(N)n(CCc3ccccc3F)c3nc4ccccc4nc23)cc1C 2432077 LVUHQGYFIGVDTI-UHFFFAOYSA-N 453.521 5.418 0 40 JKAB CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1 2643045 VJUCHMDKYBGFJT-UHFFFAOYSA-N 483.534 5.696 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)sc2c1CC[C@H](C)C2 2737705 BRYGGDMFUJFRER-INIZCTEOSA-N 470.594 6.435 0 40 JKAB Cc1ccc(CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)NCc4cccs4)C(=O)N23)cc1 2967547 PDFJYVTUBMFUGX-JOCHJYFZSA-N 488.638 5.045 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)cc4)cc3N2)cc1OC 3011059 VRVLOZOBJVDPJV-OXJNMPFZSA-N 460.456 5.121 0 40 JKAB CCCCOc1ccc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)cc1 3290020 LRQRBVTXWILPDJ-VWLOTQADSA-N 493.438 7.320 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)O[C@H](C)C(=O)N1CCCc2ccccc21 3375650 QNXDFLLJUZPFFL-KAUXGEHWSA-N 498.410 5.471 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)s1 3378177 JHNGMFAASBHXPV-UHFFFAOYSA-N 476.627 5.678 0 40 JKAB CCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1cccc2ccccc12 3430585 RDHLXDSQCPOVKR-UHFFFAOYSA-N 471.607 5.950 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)nnc1-c1cccs1 3442570 PIDCEVNEGPEBAS-QGZVFWFLSA-N 491.642 5.248 0 40 JKAB O=C(O)c1ccc2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)nc2c1 3666998 BSXIGUFBRLXXII-UHFFFAOYSA-N 478.551 7.996 0 40 JKAB CCCCCCOc1ccc(Nc2c(C(=O)OCC)cnc3ccc(C(=O)OC)cc23)cc1 3953586 NTZSOJBCJQAVIM-UHFFFAOYSA-N 450.535 5.901 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 6089983 MQQIFTQLWDCUQH-UHFFFAOYSA-N 463.628 5.696 0 40 JKAB CCc1ccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2-c2ccccc2)cc1 6134932 JMCIPHHBIFIWIU-UHFFFAOYSA-N 468.582 5.543 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccccc3Sc3ccccc3)c2n1 6187278 GMNVGJZRZRLEEB-UHFFFAOYSA-N 469.393 7.019 0 40 JKAB COc1ccc(CCNC(=O)CSc2cn(Cc3cccc(C)c3)c3ccccc23)cc1OC 8683903 CXWDUNHYRYYDJT-UHFFFAOYSA-N 474.626 5.466 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccccc2Cl)cc1 8715785 JOYXSZVFZSTVDN-VWLOTQADSA-N 471.944 5.965 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3ccco3)s/c(=N\c3ccccc3)n2CCc2ccccc2)cc1 8738603 LLKRBOJLWHZAEE-FLWNBWAVSA-N 479.605 6.845 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810384 USNYYPDWXGLAEM-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB COc1cc(C(=O)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc(OC)c1OC 8832198 YVVJKGTUKDIDLP-UHFFFAOYSA-N 460.534 5.130 0 40 JKAB COc1ccc(CN2C(=O)c3n[nH]c(-c4cc(Cl)c(C)cc4O)c3[C@@H]2c2cccc(O)c2)cc1 8845265 USKORCPHKRLYJK-VWLOTQADSA-N 475.932 5.204 0 40 JKAB Cc1c(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 8877285 NQOHGCYBWVAUBV-UHFFFAOYSA-N 478.976 5.241 0 40 JKAB biogenic COc1ccccc1[C@H]1[C@H](C(=O)Nc2ccc(NC(C)=O)cc2)CCC(=O)N1c1ccc(C)cc1 8900246 QWKKXPRKDHCYOZ-SQHAQQRYSA-N 471.557 5.085 0 40 JKAB Clc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)[nH]2)c(Cl)c1 9057760 KQLHUXMADLYAHM-UHFFFAOYSA-N 457.360 8.510 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc2ccccc2c1 9064963 YDRPTRMUBUWFJY-UHFFFAOYSA-N 453.592 6.552 0 40 JKAB COCCn1c(S[C@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)nc2ccccc21 9073838 ADAOUNUZJRIOEX-MRXNPFEDSA-N 475.570 5.710 0 40 JKAB COc1cc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccc(C)cc1 9158109 KCVAVKCYMVJRHQ-DHTPLPAHSA-N 454.570 5.220 0 40 JKAB CCc1ccc2oc(C(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)cc(=O)c2c1 9194561 RJWLWLOUHMIQJU-UHFFFAOYSA-N 486.911 6.260 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1 9226587 SEIYXOQRHGWHLS-UHFFFAOYSA-N 462.937 5.440 0 40 JKAB COc1ccc(OC)c2sc(N(Cc3ccncc3)C(=O)c3ccc(Br)s3)nc12 9317680 GQIIQMURHWCYEW-UHFFFAOYSA-N 490.404 5.380 0 40 JKAB O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1ccc(Cc2ccccc2)cc1 9366526 BDNDDZJOLITYTJ-UHFFFAOYSA-N 486.622 5.063 0 40 JKAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SC/C=C/c1ccccc1 9382843 INEMFIQZXDUMIU-UKTHLTGXSA-N 470.623 5.806 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CCN(c5ccc(Cl)cc5)CC4)c(C)c3cc12 9423623 QOEWSGNNXJDFHB-UHFFFAOYSA-N 478.976 5.399 0 40 JKAB CN(C(=O)[C@H](C(=O)c1ccc(Cl)cc1Cl)n1cc(Cl)ccc1=O)C1CCCCC1 9601244 FNDNVYWTPYRIID-IBGZPJMESA-N 455.769 5.024 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1C 9601605 KHKAEXWKCMLIHA-UHFFFAOYSA-N 459.615 5.980 0 40 JKAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)n2Cc2ccco2)c1 9669941 NMXXGRIJQVXFMV-ZDUSSCGKSA-N 488.491 5.132 0 40 JKAB CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCc1nnc(-c2cccs2)o1 9747225 QIMQIZWBIFVWGI-UHFFFAOYSA-N 465.556 5.788 0 40 JKAB Nc1c(C(=O)N(c2ccccc2)c2cccc3ccccc23)sc2nc(-c3cccs3)ccc12 9761113 LSZWOMWFTJWSES-UHFFFAOYSA-N 477.614 7.739 0 40 JKAB Brc1cc2c(cc1CSc1nnc(-c3ccncc3)n1Cc1ccccc1)OCCO2 9795951 RBBHTWDPBHANMN-UHFFFAOYSA-N 495.402 5.214 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccccc4Cl)n3C)[C@H](c3ccco3)C2)cc1 9810231 VITGISSZAANCFF-NRFANRHFSA-N 492.004 5.507 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)cc1 9933763 LKHFGEUFYYOQDG-INIZCTEOSA-N 475.503 5.385 0 40 JKAB COc1cc(CCC2CCN(C(=O)c3sc(-c4ccccn4)nc3C)CC2)cc(OC)c1 10031315 DQEGOKGYNFPCFR-UHFFFAOYSA-N 451.592 5.016 0 40 JKAB CCC(=O)N(c1nnc(SCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)s1)C1CC1 10216726 RJAUVEBTEKGFEQ-UHFFFAOYSA-N 487.676 5.494 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 10314802 MHTVVEMUMZUSKV-UHFFFAOYSA-N 466.559 5.005 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2C)cc1 10314939 XSXUOIKPUUOQTF-UHFFFAOYSA-N 472.566 6.149 0 40 JKAB CCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12192938 MAYILYBVDFAONT-AOYPEHQESA-N 493.401 6.489 0 40 JKAB Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1 12274518 OECWCSWSLXZWDH-UHFFFAOYSA-N 497.864 6.308 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2-c2ccccc2)cc1 12462084 NAZGRKRQIGRWDP-UHFFFAOYSA-N 490.632 6.241 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 12489029 CJNZTWBLRZZOGU-HRSNMILISA-N 484.646 7.165 0 40 JKAB COc1ccc([C@@]2(C(F)(F)F)NC(=O)n3c(nc(-c4ccccc4)c3-c3ccccc3)S2)cc1 12523717 CFWUWDKRQTYSFS-XMMPIXPASA-N 481.499 6.304 0 40 JKAB COc1ccc(-c2cnc(-c3ccc(-c4ccccc4Cl)o3)c3[nH]c4ccccc4c23)cc1 12538304 AEMRJPMEPFNJHB-UHFFFAOYSA-N 450.925 7.972 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl 12679057 QLGJZLKGRFXWAE-SECBINFHSA-N 473.838 6.421 0 40 JKAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCC[C@@H]1c1ccccc1 12845095 SMXJIABBRQTHRS-DYESRHJHSA-N 475.639 5.637 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 12877103 PAOXTUANHVXVSN-RTBURBONSA-N 497.686 5.268 0 40 JKAB O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2nnc(-c3ccco3)n2C2CCCCC2)C1=O 12935394 IVAJFPGCUWTETO-NRFANRHFSA-N 482.581 5.496 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)c(F)c2)cc1 13026546 ITZWWYYQXDNSNF-DEOSSOPVSA-N 450.510 5.183 0 40 JKAB Cc1c(C(=O)OCC(=O)c2cc(C)n(-c3nccs3)c2C)oc2ccc(Br)cc12 13027001 HRWBRVHMUYJLJD-UHFFFAOYSA-N 473.348 5.407 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 13042515 VONACJLEXFJMNV-UHFFFAOYSA-N 487.275 6.815 0 40 JKAB O=C(Cc1sc(Nc2ccccc2)nc1-c1ccccc1)N1CCN(c2ccccc2F)CC1 13070222 YVVYKZVLYYMBRJ-UHFFFAOYSA-N 472.589 5.584 0 40 JKAB O=C(CSc1nnc2n(Cc3ccc(Cl)cc3)c3ccccc3n12)N1CCc2ccccc2C1 13084163 REGZNUUWQRONMV-UHFFFAOYSA-N 488.016 5.063 0 40 JKAB CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1 13097295 HHJAPQQIWKLVPE-KKSFZXQISA-N 467.591 5.407 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2c[nH]c3ccccc23)nc2sc3c(c2c1=O)CCC3 13098737 XASTXNXXOLYHIW-UHFFFAOYSA-N 471.607 5.701 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500752 KKCNXPIXTUKWNN-XMMPIXPASA-N 472.637 5.164 0 40 JKAB COc1ccc2c(Cl)c(C(=O)OCC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)sc2c1Cl 13526340 UIKNOYAVZGJTKL-UPTQQZEESA-N 496.456 6.095 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCCCCC1 13581636 CNCHGSSRURJEAO-UHFFFAOYSA-N 492.641 5.103 0 40 JKAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc(C(C)(C)C)cc1 13672478 VOPHLMPJAODHKJ-KRWDZBQOSA-N 471.022 5.929 0 40 JKAB CN(C)CC1=C(c2ccccc2)N(Nc2ccccc2)C[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 13757291 COEQIRLCQCRSGI-IOWSJCHKSA-N 487.647 6.585 0 40 JKAB CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2C[C@@H](C)C[C@@H](C)C2)[C@H]1c1ccccc1 13758475 KOIUJMIYGWCUPH-NXMSCROESA-N 478.687 5.719 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccccc1Cl 14273377 WNYADDNRLKJFPJ-UHFFFAOYSA-N 454.357 5.208 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)c1 14273913 ADRKNXBGVWDNCQ-UHFFFAOYSA-N 487.625 6.212 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(-c2ccccc2)cc1 14277548 NDGHWEVJWAJCDB-UHFFFAOYSA-N 475.400 8.189 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)ccc1NC(=O)c1cc2ccccc2o1 14278848 MNNVJXZNEIELSV-NTCAYCPXSA-N 496.950 7.559 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 14291060 FFFOUGZWHFZNSR-LJQANCHMSA-N 484.427 5.722 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)c(C)c1 14399426 WFVXLRARCYLXLY-IBGZPJMESA-N 487.021 5.780 0 40 JKAB O=C1N/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C(=O)N1Cc1ccccc1Cl 15013212 YLKJFZFBDNAWAP-WOJGMQOQSA-N 461.395 6.299 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4ccc(C(F)(F)F)cc4)no3)C2)cc1 15864986 SWBDGDVCNQPUPU-GOSISDBHSA-N 479.524 5.447 0 40 JKAB Cc1cc(C)n2cc(CSc3nc4nc(-c5cccs5)cc(C(F)(F)F)c4c(=O)[nH]3)nc2n1 15879603 LDNRUULZWRTHSD-UHFFFAOYSA-N 488.520 5.017 0 40 JKAB C[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc(Br)ccc2OCc2ccccc2)N3)C1 15947778 AVXJPINBBBCVJI-PEBXRYMYSA-N 483.431 6.643 0 40 JKAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1nnc(-c2ccc(Cl)cc2)o1 16625448 FPMZZOFJJPZPIQ-UHFFFAOYSA-N 459.255 5.133 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OC 16741816 BMPBNTDXLZNPQN-HSZRJFAPSA-N 496.346 5.862 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCC)cc1OCC 16752384 SJHKGXAIALWNCF-VWLOTQADSA-N 463.574 6.106 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)c1ccc(-c2ccccc2)cc1 16756279 GXWNMTFPALTGMJ-UHFFFAOYSA-N 452.539 5.623 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccccc2)cc1 16788728 XUDKIHYLSZNAQN-UHFFFAOYSA-N 466.566 5.827 0 40 JKAB CCOc1ccc(-c2nc(Cn3ccn4nc(-c5ccc(CC)cc5)cc4c3=O)c(C)o2)cc1 16840077 HNGQCZLWQCLTBX-UHFFFAOYSA-N 454.530 5.136 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)Cc2ccccc2Cl)cc1 20012557 DTLRXVXWISVJQY-VWLOTQADSA-N 483.033 5.033 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(Cl)cc3)cc2)c1 20020261 GMBKBDKQBXTOHF-SFHVURJKSA-N 472.994 5.014 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2Cl)cc1Cl 20153011 NZSJRRTWODFTFE-UHFFFAOYSA-N 465.358 5.271 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(Cl)c3Cl)c(Cl)c2)cc1 20494480 FLIZECWKHMWUCQ-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1 20610046 JSHQVRZPCRRSKT-NTCAYCPXSA-N 470.916 5.994 0 40 JKAB CCn1cc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)c2cc(C(F)(F)F)ccc21 22236998 VRHYRPOTVRKLFA-UHFFFAOYSA-N 450.460 5.560 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2ccc(Cl)cc2)cc1 22346271 KINBQNABTZAJNU-IBGZPJMESA-N 487.021 5.038 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4cc(C)cc(C)c4)ccc3O)nc2c1 22709646 RMLLXTTWZBYZIU-QGZVFWFLSA-N 473.598 6.458 0 40 JKAB COc1ccc(-c2nn(-c3nc(-c4ccccc4)cs3)c(-c3ccc(OC)cc3)c2Cl)cc1 22710000 LKMQNSAABPFGHF-UHFFFAOYSA-N 473.985 7.000 0 40 JKAB Clc1cccc(Cl)c1Cn1c(-c2ccccc2)nnc1-c1cccc(Br)c1 24522820 HQNIACWZSMPBOW-UHFFFAOYSA-N 459.174 6.730 0 40 JKAB CSc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1C(=O)N1CCCCC1 26116830 QDERQTOSTDKIOO-UHFFFAOYSA-N 480.655 5.103 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1C(=O)N1CCC(C)CC1 26119161 FGESPYQZIVCDKR-UHFFFAOYSA-N 473.447 5.388 0 40 JKAB O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)/C=C/c1ccccc1)Nc1ccc(Cl)c(Cl)c1 27020299 VZIQATUWSFFKSJ-FLSMSTFGSA-N 480.351 5.389 0 40 JKAB O=C(N[C@@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1ccc(Br)cc1 27024918 WVBHCBFPHFEXTM-GOSISDBHSA-N 472.597 6.141 0 40 JKAB O=C(c1ccc(-c2ccccc2)cc1)[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN12 27521380 DBRDPZKOPDEUAT-GGXMVOPNSA-N 464.952 6.760 0 40 JKAB O=C(CSc1ccc(-c2ccccn2)n1-n1cccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 27753625 VAXPCHFPOHTBQZ-UHFFFAOYSA-N 476.911 6.066 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2nc(-c3ccc(-c4ccc(F)cc4)s3)cs2)c1 27913944 ZQFGEPSXUVHPNL-UHFFFAOYSA-N 466.603 7.127 0 40 JKAB CCCCCNC(=O)c1cc2cc(N(CCC)S(=O)(=O)c3ccc(C)cc3)ccc2s1 28209352 FLUZLVOUEHIJGH-UHFFFAOYSA-N 458.649 5.735 0 40 JKAB Cc1cc2oc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCCC3)cc(=O)c2cc1Cl 28289088 AXFDWPGKAZEJEG-JOCHJYFZSA-N 467.009 5.619 0 40 JKAB COc1ccc(-c2nc3c(s2)CN([C@H](C(=O)O)c2c[nH]c4ccc(Br)cc24)CC3)cc1 31815782 UKXLPGBVUJZJAI-NRFANRHFSA-N 498.402 5.247 0 40 JKAB COc1ccc(C(=O)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1Br 32127529 UIXTTWXCFWSLBL-UHFFFAOYSA-N 473.326 6.671 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)c3ccc(Cl)cc3)N(c3cccc(OC)c3)C2=O)cc1 32957281 BDBPQEPQRWTMIZ-OEAKJJBVSA-N 492.984 5.717 0 40 JKAB COc1cccc(-n2c(SCc3nc(-c4ccc(C)cc4)oc3C)nc3ccccc3c2=O)c1 32984705 DJIGEHRORBRDRD-UHFFFAOYSA-N 469.566 5.958 0 40 JKAB O=C(CSc1cccc[n+]1[O-])N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 33497250 RHTMWTJKVCHFLS-WNQDTGCPSA-N 455.583 5.235 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1)Nc1ccc(C(F)F)cc1 33751543 ZRMGEKCJVNCPQQ-UHFFFAOYSA-N 498.986 6.239 0 40 JKAB Cn1ccc2cc(NC(=O)C3(N(CCCn4ccnc4)C(=O)Cc4ccccc4)CCCCC3)ccc21 34780851 DGNIJWXEWZVYMC-UHFFFAOYSA-N 497.643 5.178 0 40 JKAB Fc1cccc(COc2c(Cl)cc(C(=S)N3CCN(Cc4ccccc4)CC3)cc2Cl)c1 34882290 BFTLJJSFBJHUAQ-UHFFFAOYSA-N 489.443 6.205 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1)c1cccs1 34897403 UMKBOKDABYAIRM-WRGSVBOSSA-N 456.567 5.728 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cc(OC)cc(OC)c1 35079114 RXHBLPWMWAROCR-UHFFFAOYSA-N 467.378 5.020 0 40 JKAB Cc1ccc(-c2noc(-c3c(NC(=O)c4cc(-c5ccc(C)cc5)on4)sc(C)c3C)n2)cc1 35671582 WUGWRTKULFKIRH-UHFFFAOYSA-N 470.554 6.606 0 40 JKAB CC(C)(C)[C@@H]1CC[C@@H]2OCCOCCO[C@@H]3C[C@H](C(C)(C)C)CC[C@@H]3OCCOCCO[C@@H]2C1 36455177 QQCYFUYEXBIXFJ-PSRUHSIGSA-N 484.718 5.266 0 40 JKAB O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)Nc1ccc2c(c1)OCCO2 40158955 OSWPUDLDKSAJMT-UHFFFAOYSA-N 486.496 5.312 0 40 JKAB CCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(Cl)cc45)ccc32)c1-c1ccc(F)cc1 40396808 YBSNUEOLJAQQRD-UHFFFAOYSA-N 485.950 5.790 0 40 JKAB O=c1[nH]c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(-c3ccccc3Cl)csc12 48986630 AJQLGAUZPAKXCI-UHFFFAOYSA-N 457.386 5.285 0 40 JKAB Cc1ccc2c(c1Cl)c1c(n2CCN(Cc2ccccc2)Cc2ccccc2)C(=O)CCC1 57294268 ZBAHOGMELDDUAO-UHFFFAOYSA-N 457.017 6.825 0 40 JKAB O=C(Cc1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Oc1ccccc1-c1ccccc1 59497709 ZVDWMPLJTFZCQK-UHFFFAOYSA-N 465.446 7.485 0 40 JKAB CN1c2ccc(Cl)cc2-c2nc(SCc3ccccc3C(F)(F)F)ncc2S1(=O)=O 67260135 JEUDHXYKZQKSFK-UHFFFAOYSA-N 471.913 5.247 0 40 JKAB CC[C@@H](C(=O)N1CCC(NC(=O)c2cnn(-c3ccccc3C)c2C(F)(F)F)CC1)c1ccccc1 68821559 QMKMOJMMPJJVJH-OAQYLSRUSA-N 498.549 5.114 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(OCC)cc2)cc1 71328007 DRAUGVPCNZIFBR-UHFFFAOYSA-N 453.608 5.573 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2ccc(N(C(=O)OC(C)(C)C)C3CC3)nc2)cc1 72215360 HRXJTCVLBZZIQV-JOCHJYFZSA-N 471.623 5.210 0 40 JKAB CC(=O)N(c1nc(/C=C2/N=C(c3ccccc3Br)OC2=O)cs1)c1ccccc1F 96935660 GIJSGZWTPRBSDN-LICLKQGHSA-N 486.322 5.074 0 40 JKAB CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3Cc2ccc(Cl)cc2Cl)CO1 100155408 RTARLHBAPZEPSS-UHFFFAOYSA-N 490.412 5.192 0 40 JKAB COc1ccc([C@H]2C=C(c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4Cl)nn32)cc1 101023610 BVYQFJUDPDGEIR-KROBSHITSA-N 483.959 5.648 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)c(C)c1 101138654 VFGVPJFOWZWFSG-ZNZIZOMTSA-N 454.570 5.652 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)C2=O)cc1 102754069 CFBQIAMWYCHNHS-HZFUHODCSA-N 498.623 6.214 0 40 JKAB CCC(C)(C)[C@@H]1CCC(=O)[C@@H]([C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)C1 103086155 XGWVEQNZINRIAR-ZOTUOOSYSA-N 455.598 5.996 0 40 JKAB O=C(c1ccc(Br)cc1)N1CCC(C(=O)N(Cc2ccccc2)Cc2ccccc2)CC1 105166886 WWNDHFBVWCIQAW-UHFFFAOYSA-N 491.429 5.530 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1cccc(Cl)c1 107016835 MYVPVFZJUZZMFO-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccccc2CC)cc1OCc1ccccc1 107571885 FBZSVRRUWNLJIQ-UHFFFAOYSA-N 454.364 6.242 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(C)c(C)c4)o3)cc2)c1 107710278 SEURHTVTNJAERA-UHFFFAOYSA-N 483.593 6.251 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C 118914766 RHWCHIRIOBZLHF-SDYRWEBPSA-N 488.665 5.484 0 40 JKAB CC(=O)O[C@@H]1C[C@@]2(C)C(=C[C@H]1C1SCCS1)CC[C@H]1[C@@H]3CC[C@@H](OC(C)=O)[C@@]3(C)CC[C@@H]12 118915716 DFABLELMPQAIGW-RSLZZENGSA-N 478.720 5.845 0 40 JKAB in-vitro CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118918333 ZPYPZEQRDUNLER-MNSNFRGTSA-N 484.677 6.498 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CN5CC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118925528 XIJABZYAHORBCS-GTPODGLVSA-N 469.754 7.255 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)N[C@H](C)CC)cc1OCC 222484306 MKQDZYNMHANMFF-BWKNWUBXSA-N 498.664 5.147 0 40 JKAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc2c(c1)CCCC2 222931840 NPQRAVKLLZWSTN-SFHVURJKSA-N 483.033 5.535 0 40 JKAB CC(C)CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223069317 LRGIVLISJHUKIN-NDEPHWFRSA-N 456.630 5.422 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)S(C)(=O)=O)c1 223164448 AMWYWLGGOOAQKH-UHFFFAOYSA-N 490.669 5.365 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 223234519 RLYNVEKBRHEINX-FQEVSTJZSA-N 451.010 5.759 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223329194 WEOQKBUGGSWHOV-AWEZNQCLSA-N 490.258 6.176 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223414239 BNEVPZHZVHVHLP-JWQCQUIFSA-N 493.007 5.846 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)ccc1Cl 223473103 RYPCVTFBDVKTJL-BJKOFHAPSA-N 460.006 5.402 0 40 JKAB COc1ccc2cc(S(=O)(=O)Nc3ccccc3SCc3ccc(Cl)cc3)ccc2c1 223610745 IXDWTFLEJMBPKX-UHFFFAOYSA-N 470.015 6.595 0 40 JKAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)S(=O)(=O)Cc1c(Cl)cccc1Cl 223636128 ZJLYOQVNZQNWPW-UHFFFAOYSA-N 468.406 5.303 0 40 JKAB Cc1ccc([C@H](NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c2ccccc2)c(C)c1 223651360 JIBKZXJRFNCOOK-HHHXNRCGSA-N 499.076 5.717 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 224021705 JMQMPIKUKWIJLW-RUZDIDTESA-N 483.439 5.702 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 224039472 GXSDKYVRNXIZIQ-NRFANRHFSA-N 450.623 5.227 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(CC)cc1 224058982 RPAJTFOVIRGBST-GDLZYMKVSA-N 470.657 5.656 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 224084092 WJYPFCLXWRQBBV-QGZVFWFLSA-N 465.034 5.683 0 40 JKAB Cc1ccc(OCCNC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1Cl 224168059 KMHBTOCEGYGACA-UHFFFAOYSA-N 455.813 5.362 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224184081 OQRJUIAKRHGZDI-SANMLTNESA-N 472.629 5.237 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 224190519 SUJKAEMMJGOZIM-SANMLTNESA-N 492.660 5.614 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224223483 OKEPLRUGXUSGKI-SANMLTNESA-N 493.047 5.582 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224379984 RNLKABYYMXPFJK-SFHVURJKSA-N 463.449 5.678 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 224418850 TZBOPCNMRWTQBS-DNQXCXABSA-N 473.529 5.444 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)o1 224447193 XIAXGOPJWHLZEU-ZEQRLZLVSA-N 463.965 6.620 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 224488849 XTRRXDVXXIUABO-HSZRJFAPSA-N 491.459 5.855 0 40 JKAB CC(C)(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1 224491399 RKRLIIRBCQOBCP-WOJBJXKFSA-N 455.425 5.578 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccc(Cl)cc1 224505826 GWUTWJDGFHZXSF-UHFFFAOYSA-N 479.020 5.897 0 40 JKAB COc1cccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224618472 IVVWCUIXADJHEG-MHZLTWQESA-N 472.629 5.183 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1CN(C)S(=O)(=O)c1ccccc1 224812258 PEADPGUBTQRIDI-UHFFFAOYSA-N 472.994 5.120 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](c2ccccc2)c2ccccc2C)c1 224850489 QCKCRBFQZSRCFM-MIKFSWKUSA-N 466.606 6.042 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224933657 IPCRRQNVIGCPPV-SFHVURJKSA-N 477.476 6.167 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c1 225022479 UNFWAXXQPVAJOM-FGZHOGPDSA-N 456.537 5.806 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 225225273 CAMDJYHKUUHJPY-LJQANCHMSA-N 487.438 5.003 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 225268333 ZSPLVZMZGKKFGA-QZTJIDSGSA-N 465.421 5.484 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 225339087 VPPIQWUHTTYFOV-UIOOFZCWSA-N 489.044 6.490 0 40 JKAB Fc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC4CCCC4)cc3)o2)cc1 225378969 KCCGAWITCXOMRD-VSGBNLITSA-N 499.611 6.979 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 225456794 ZOECAQVMDNCKTQ-NDEPHWFRSA-N 491.075 6.056 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)c1 225482107 FMMUJOQNOLJWHK-UHFFFAOYSA-N 450.604 5.159 0 40 JKAB COC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)ccc1OCC(C)C 225766678 FYRHKGJHPKBXGM-UHFFFAOYSA-N 478.416 6.655 0 40 JKAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)N1CCN(c2cccc(Cl)c2)CC1 225832904 OCSPZIDZYPSXCA-UHFFFAOYSA-N 472.976 5.338 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c2ccccc2O1 225845928 FFPPBFPGQJGGEO-DEOSSOPVSA-N 478.614 5.324 0 40 JKAB COc1ccc(S(=O)(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]32)cc1C 226078542 IOFATHVLOIXNOR-HZFUHODCSA-N 469.691 6.116 0 40 JKAB biogenic,in-vitro CCCOc1cccc(-c2cc(-c3ccc(C(=O)O)cc3OCC)nn2CCc2ccccc2)c1 257210137 BTIDFPPWLYWIFQ-UHFFFAOYSA-N 470.569 6.346 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1 257228546 FUFWNWRKHNGTRF-NDEPHWFRSA-N 495.978 5.575 0 40 JKAB CCCc1nc(CCCOc2cc(C)c(Cl)c(C)c2)c(C(=O)O)cc1-c1ccccc1F 257233625 GQAIEFKUEZVKHN-UHFFFAOYSA-N 455.957 6.820 0 40 JKAB Cc1cc(Oc2ccccc2F)nc([C@@H]2CCCCN2C(=O)c2cccc(Cn3ccnc3)c2)n1 257291390 QGTFTNDKFGUHLM-QHCPKHFHSA-N 471.536 5.329 0 40 JKAB CC(C)Oc1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 408564571 WVLFSDWNGOOZEG-UHFFFAOYSA-N 493.412 5.615 0 40 JKAB COc1c(C(=O)NC(=S)Nc2c(C)ccc3nsnc23)cc2ccccc2c1Br 408576439 XZQYYNZFLFESFW-UHFFFAOYSA-N 487.404 5.051 0 40 JKAB CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)O)cc1Cl 408633705 OQUGIBCQSIMQNN-JMIUGGIZSA-N 489.981 5.252 0 40 JKAB CCn1c(S/C(=C\c2cccc(OCc3ccccc3)c2)C(=O)O)nnc1-c1ccc(Cl)cc1 408634439 RGECEEONIYNLLI-KQWNVCNZSA-N 492.000 6.415 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cc(Cl)ccc3C)cc2)cc1C 408645868 MYNPYGWBGDXJLE-UHFFFAOYSA-N 494.975 5.958 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)c1 408668518 UESYAXANHKQZJZ-UHFFFAOYSA-N 488.540 5.281 0 40 JKAB CCCCCOC(=O)c1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3CC=C(C)C[C@H]3C2=O)cc1 408676031 COEZMMBOVFGWRW-FYYLOGMGSA-N 474.557 5.132 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 408678833 DKXJQQKPBJLFOO-HOTGVXAUSA-N 465.764 5.379 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(C)c(Cl)c3)n2)c(C)c1 408695828 SWVIZDMHBURNRY-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc3ccccc3c2)nc1-c1ccc(Cl)cc1 408696612 COODLKQTMXZTPU-UHFFFAOYSA-N 473.363 6.955 0 40 JKAB Cc1cccc(Cl)c1NC(=O)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1 408699296 WAHPHRAQQKDYBX-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2cccc(Cl)c2)c(C)c1 408699913 XBUJISHQUSYAPY-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1CNc1ccc(Cl)cc1 408725761 HKRQJNTTYYJCBW-HYARGMPZSA-N 450.947 6.025 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(C)c(C)c3)cc2-c2ccc(-c3ccccc3)cc2)cc1 408728004 ZBEBZHCZPFFQEO-UHFFFAOYSA-N 457.577 7.384 0 40 JKAB CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 408732808 ZOSBSHOPGWKJRB-FPMFRTRJSA-N 458.355 5.194 0 40 JKAB O=C(Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 408857114 JQTIVSMHVCOWMS-UJAZHHGKSA-N 499.076 5.672 0 40 JKAB CCOc1cc(Cl)c(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 408875629 GMZUOYFJGCTRLS-NVMNQCDNSA-N 482.783 5.746 0 40 JKAB COc1ccc(C(=O)Nc2nc(-c3cccs3)c(-c3ccccc3)s2)cc1Br 409052553 KFHRZXMGNVBLKR-UHFFFAOYSA-N 471.401 6.562 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)C1=O 409056692 NIIBUXWGAHAUID-STZFKDTASA-N 490.419 6.263 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCCOc2ccccc2Cl)cc1 409089993 PPSJHXMIQRKVFX-UHFFFAOYSA-N 451.979 5.691 0 40 JKAB CCCc1sc2nc(SCCOc3ccccc3Cl)n(-c3ccc(F)cc3)c(=O)c2c1C 409116306 JXVFCXCHNAJWOC-UHFFFAOYSA-N 489.037 6.672 0 40 JKAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H](C)Oc1ccccc1Cl 409153469 DANLNJZUJYFUPU-MRXNPFEDSA-N 466.994 5.975 0 40 JKAB O=C(NCCSC1CCCCC1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 409174457 UHSLSCXLZSZVMH-SANMLTNESA-N 468.688 5.299 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c2ccccc2)cc1 409182042 HUGPVKIDUJCTIB-PMERELPUSA-N 491.974 7.645 0 40 JKAB O=C(/C=C/c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 409183249 SZUWWIFUBNXHKR-LFYBBSHMSA-N 481.788 6.100 0 40 JKAB O=C1N/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)N1c1ccc(Cl)cc1 409235425 PSAGXJQSLGDTRM-WSDLNYQXSA-N 496.781 6.747 0 40 JKAB Oc1nc(-c2ccc(-c3ccc(I)cc3)o2)nc2sc3c(c12)CCCC3 409272044 NXRBRJAYNUDYJN-UHFFFAOYSA-N 474.323 5.807 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3nc(-c4ccccc4)cs3)nnc2-c2ccccc2)cc1 409348827 POWGLFVRBGPMMJ-UHFFFAOYSA-N 483.622 6.097 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 409359468 JNZMEFBIFSQHBF-UHFFFAOYSA-N 461.056 5.732 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2cc(C)ccc2C)cc1 409377871 LVQUYVNPFZYLFM-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3coc4c(Cl)cc(Cl)cc4c3=O)C2=O)c1 409380710 BMOMPJYRRVMCKQ-FMQZQXMHSA-N 489.336 5.083 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccco3)ccc2Cl)cc1C 409411980 OXECRYPBBDAKOA-UHFFFAOYSA-N 479.023 5.014 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(Br)cc1)c1cn(CCC(C)C)c3cccc(c13)N2 524729105 CQRUVLXTYHVLJV-QHCPKHFHSA-N 492.417 5.650 0 40 JKAB biogenic O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(OCc2ccc(Cl)cc2)cc1 606422423 AXPQDPZKSYUAFA-UHFFFAOYSA-N 493.994 6.702 0 40 JKAB CCN1CCCCCCN(C(=O)c2cccc(OC)n2)[C@@H](CC(C)C)COc2ccccc2C1=O 643583541 AFKJUYNXHVVBAL-QFIPXVFZSA-N 481.637 5.062 0 40 JKAB C[C@H](NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@@H](C(C)(C)C)C2)c1ccccc1 643907 XWZJNYKSGJSUAG-FUHWJXTLSA-N 450.604 6.235 0 40 JKAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)c(Cl)cc2Cl)c(C)c1 645199 TVTAHSUGOCYSNX-UHFFFAOYSA-N 455.407 5.427 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NC2CCCC2)cc1 654194 UCONQDDXGCYIFG-UHFFFAOYSA-N 483.033 5.716 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)cc4Br)sc3n2)cc1OC 661365 WUVQHJHZQMHIIS-UHFFFAOYSA-N 498.402 5.886 0 40 JKAB O=C(NC1CCCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 845237 XCCSQHCZKHDNEG-UHFFFAOYSA-N 467.289 5.240 0 40 JKAB Cc1ccc(C)c(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 857822 STKWMYDUXBZLBL-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccccc2)cc1 892443 NHLLKWCDDACQQL-UHFFFAOYSA-N 457.603 5.535 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(=O)Nc4ccccc4Cl)n3C)cc12 899264 LTLFGTFJINWVMW-UHFFFAOYSA-N 495.033 5.575 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 920095 BYDMMHQPEXPXCB-AWEZNQCLSA-N 487.503 5.351 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)/C=C/c1ccc(OC)c(OC)c1 943194 VOLOYRIYOZZSIW-WUXMJOGZSA-N 455.507 5.400 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(Br)cc2)n2c(nc3ccccc32)N1 1068865 RRYBPSUYSJJJIB-DEOSSOPVSA-N 487.401 6.343 0 40 JKAB COc1ccc(-c2c(C)oc3cc(OC(=O)c4ccccc4Cl)ccc3c2=O)cc1OC 1322479 WASSXOUWQINIMJ-UHFFFAOYSA-N 450.874 5.658 0 40 JKAB biogenic COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)Nc2cccc(Cl)c2)cc1 1353221 IWHXGUOGQSWMQD-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)sc2c1 1436695 XQTPPLCBRDHYLF-UHFFFAOYSA-N 467.547 5.427 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1 1447725 NPHUQDFHVWIDHG-UHFFFAOYSA-N 461.569 5.423 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)c2)c1 1785700 ADWYFXBDCNUFRK-UHFFFAOYSA-N 473.960 5.030 0 40 JKAB CCCCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c(n12)-c1ccccc1CC31CCCC1 1797373 GDMFJVFTWCADQC-UHFFFAOYSA-N 470.642 6.116 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 1832960 SUIFTBIUVQSZMM-UHFFFAOYSA-N 456.929 7.341 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(C)c(C)c3)nc2c1 1861201 PCOMABFCYKWMFE-RMKNXTFCSA-N 467.352 7.079 0 40 JKAB CCCCNS(=O)(=O)c1ccc2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2c1 1917499 YTXGDEPMUOHMEJ-UHFFFAOYSA-N 479.627 5.145 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O 1953939 IYEHUZZMFUXTFG-UHFFFAOYSA-N 480.351 5.332 0 40 JKAB Cc1ccc(C(=O)N/C(=C/c2cccc3ccccc23)C(=O)Nc2cccc3ccccc23)cc1 2054339 ZFFFVFUQVVOQBX-ZTKZIYFRSA-N 456.545 6.711 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)c2C(N)=O)C1 2092712 IQZUSYOLGPDBMA-JPYJTQIMSA-N 478.683 6.470 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OC(=O)c1cccc(OC)c1 2107429 CYWALUFSXPBCDR-UHFFFAOYSA-N 486.520 5.720 0 40 JKAB biogenic COc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(C)cc2)cc1Cl 2203977 OLCFRFACYKVDQO-UHFFFAOYSA-N 485.034 5.621 0 40 JKAB Cc1cccc2c1N(C(=O)c1ccc(-c3ccccc3)cc1)C(C)(C)c1ssc(=S)c1-2 2296860 OUJAJBDMJOOYEG-UHFFFAOYSA-N 459.661 8.077 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2432598 NWBYRFANWVDRDS-HXUWFJFHSA-N 466.946 5.668 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(F)c2)cc1 2438723 HBFMQRUOZUDWHJ-UHFFFAOYSA-N 462.550 5.333 0 40 JKAB COc1ccc([C@H]2NC[C@H](c3ccccc3)c3c2[nH]c2ccccc32)cc1OCc1ccccc1 2624968 KWRPUAOQVCRDMV-FYBSXPHGSA-N 460.577 6.580 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2nn(C)c(=O)c3ccccc23)c1 2626108 LMRGAQYOLAQBOZ-UHFFFAOYSA-N 469.419 5.006 0 40 JKAB CCCN(C(=O)c1ccc(Cl)c(Cl)c1)c1nc(-c2ccc(Cl)cc2Cl)cs1 2652574 LBTYBXXWRIGJBN-UHFFFAOYSA-N 460.213 7.481 0 40 JKAB Nc1c(C(=O)c2ccc(F)cc2)sc(Nc2cccc(Cl)c2)c1S(=O)(=O)c1ccccc1 2715984 BZGFRTNQBVHGNY-UHFFFAOYSA-N 486.977 5.930 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1cc(Cl)c(O)c(OC)c1)Nc1ccccc1-2 2745644 DYBLDEGTYKIPRG-FQEVSTJZSA-N 458.971 5.692 0 40 JKAB O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(-c2ccc(O)cc2)cc1 3354679 KQISFQKKMBHEKD-UHFFFAOYSA-N 451.522 5.445 0 40 JKAB CCc1ccc2c(COC(=O)c3c(C)nn(Cc4ccccc4Cl)c3Cl)cc(=O)oc2c1 3372312 SQVVMPBXTLMPOH-UHFFFAOYSA-N 471.340 5.572 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nc2ccccc2s1 3427340 IMWWDZPKJWANLF-UHFFFAOYSA-N 472.588 6.071 0 40 JKAB CC(=O)Oc1ccccc1-c1cc(C(F)(F)F)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 3766626 ODRTWKJNQYBARR-UHFFFAOYSA-N 463.868 6.260 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6146956 HZUAVMVACBEGDE-UHFFFAOYSA-N 472.847 5.551 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2C(=O)c2ccccc2C)c(C)c1 6321529 ZRIUVVWMMZOJRX-UHFFFAOYSA-N 455.583 5.895 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 6878244 SBONSNIBIFFKBQ-UHFFFAOYSA-N 491.101 6.117 0 40 JKAB COc1ccc(-c2cc3ccccc3n2C[C@H](O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)cc1 8432064 INJJFSMECUVHCS-MUUNZHRXSA-N 499.614 6.909 0 40 JKAB CCCC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(Br)cc1 8439074 GVEZMBGCJVTBSK-UHFFFAOYSA-N 476.392 5.596 0 40 JKAB COc1cc(/C=c2\sc3nc4c(C)cccc4n3c2=O)ccc1OCc1cccc(C(F)(F)F)c1 8443142 QEBHQLXMFQQRPF-XKZIYDEJSA-N 496.510 5.372 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N[C@@H](C)c4ccccc4)c(Cl)c3N2)cc1 8444548 YCBPAYVZVHKZLK-JCGIZDLHSA-N 462.903 5.996 0 40 JKAB CCN(C(=O)Cn1nc2c3cc(F)ccc3n(Cc3cccc(C)c3)cc-2c1=O)c1cccc(C)c1 8593424 WISRSKCVEDESOB-UHFFFAOYSA-N 482.559 5.160 0 40 JKAB Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)cc(=O)c2c1 8612326 QIJMBEVUDIHPKN-UHFFFAOYSA-N 472.566 5.224 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)c3ccc(Cl)s3)n2-c2ccccc2F)cc1 8752016 AHKMURGGQDLRPU-UHFFFAOYSA-N 489.981 5.684 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)cc3O)nc2c1 8833339 MREWRLKLIPVYBR-UHFFFAOYSA-N 475.570 5.731 0 40 JKAB O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1cccc2ccccc12 8855222 VEPAUZAKNCMPMY-UHFFFAOYSA-N 460.584 5.015 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)C(c1ccccc1)c1ccccc1 8902126 WJKGDHCIAOSBDD-UHFFFAOYSA-N 499.998 5.666 0 40 JKAB Brc1ccc2c(c1)[C@H]1CC(c3cccnc3)=NN1C1(CCC(c3ccccc3)CC1)O2 8914010 PLNKVKLHGDMWPC-KBXRBSQXSA-N 474.402 6.442 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)N[C@@H](C)Cc4ccccc4)c23)CO1 8914917 ULCUURCMGDCVIK-OWJWWREXSA-N 487.716 5.494 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cc(I)ccc3Cl)sc2c1 8915904 WHGHGKXHRDSTBO-UHFFFAOYSA-N 458.708 5.205 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2cccc(C)c2)cc1OC 8964777 RNOMQAXUUMSSRO-UHFFFAOYSA-N 472.541 5.421 0 40 JKAB biogenic CCC(=O)N(CC[C@@]1(c2ccc(C)cc2)CCO[C@H](C(C)C)C1)Cc1ccc(OC(C)C)cc1 9008030 GABQDTCSORNSIW-MFMCTBQISA-N 465.678 6.684 0 40 JKAB biogenic CCCCCC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)c2cccc(F)c2)c2ccccc21 9057259 QOCVKDPKGCYZLY-JIPXPUAJSA-N 458.577 6.919 0 40 JKAB Cc1ccc(CN2CCC(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)CC2)cc1 9063143 ZDQSYDCNFUKTOK-QFIPXVFZSA-N 455.602 5.337 0 40 JKAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9203091 YQJJOXWLWWYNMK-LJQANCHMSA-N 477.611 5.117 0 40 JKAB CCN(CC)C(=O)[C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1C)c1ccccc1 9220327 IHZRMUPKFJPBAE-HSZRJFAPSA-N 457.603 5.340 0 40 JKAB Cc1nc(SCc2nc3scc(-c4ccco4)c3c(=O)[nH]2)c2c3c(sc2n1)CCC3 9244610 XNCRPEZWGPXZEX-UHFFFAOYSA-N 452.586 5.339 0 40 JKAB CCN(CC)CCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12 9289539 XCNZIBVEQMHSQF-PMERELPUSA-N 494.639 5.228 0 40 JKAB O=C(Nc1ccccc1Cl)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccc(F)cc1 9295303 SJDCVWQFEAKBQJ-VXKWHMMOSA-N 495.967 5.047 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1 9354830 RWMFMZVJGQTAOR-UHFFFAOYSA-N 450.929 6.946 0 40 JKAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9390381 YJSJYBDQUIQGFU-LBPRGKRZSA-N 476.539 5.284 0 40 JKAB COc1ccccc1[C@H](Nc1ccccc1)P(=O)(OC1CCCCC1)OC1CCCCC1 9458201 CHGMSTCNMFCLQW-AREMUKBSSA-N 457.551 7.698 0 40 JKAB O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1cc(-c2ccco2)nc2ccccc12 9465192 YTIKLDLMKXVOLR-UHFFFAOYSA-N 453.479 5.074 0 40 JKAB COc1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C[C@H]2CCCO2)cc1 9501511 GKZSKXGXAYRKDW-QGZVFWFLSA-N 450.391 5.732 0 40 JKAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CSc1nncn1-c1ccccc1 9514841 QMBICTLOGNNKEG-UHFFFAOYSA-N 483.391 5.041 0 40 JKAB CCN(CC)C(=O)[C@H]1CCCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)C1 9531053 ZPJTXWORQCVDES-QFIPXVFZSA-N 453.590 5.172 0 40 JKAB Cc1cc(F)ccc1NC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 9562168 REIUNMKIRACTRR-UHFFFAOYSA-N 452.429 5.206 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)NCc1ccc(C)cc1 9674355 OKFWJNQJJJBICO-RPWUZVMVSA-N 482.609 5.154 0 40 JKAB COc1cc(C(=O)N(Cc2ccccc2)c2nc3ccc(F)cc3s2)cc(OC)c1OC 10187535 FCTBNBBBFXPXQY-UHFFFAOYSA-N 452.507 5.308 0 40 JKAB COc1ccccc1C(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 11325503 RNPGUOJRWFWXAO-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2c(OCc3ccccc3)ccc3ccccc23)NC(=S)N1 12139879 QCLITWJVOJPMIQ-MUUNZHRXSA-N 494.616 5.955 0 40 JKAB O=P(Oc1cccc2ccccc12)(Oc1cccc2ccccc12)Oc1cccc2ccccc12 12360381 DBPYGJOORSXBMI-UHFFFAOYSA-N 476.468 8.791 0 40 JKAB C[C@@H](C(=O)c1ccccc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 12383383 FHUXCSWUJDKAFP-YDFBLROQSA-N 463.327 5.470 0 40 JKAB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o1)n2CC 12485361 AKIATQYMZFGUDY-UHFFFAOYSA-N 480.874 5.306 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc(-c2ccccc2)cc1 12593383 DYNZSTRTTCZWJC-GOSISDBHSA-N 455.587 5.312 0 40 JKAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)N(C1=CCCCC1)C1CC1 12609418 QQUGDDJOPLXRRY-UHFFFAOYSA-N 478.593 5.526 0 40 JKAB C[C@H](N[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc(-n2ccnc2)cc1 12629053 IDYLCVJGPIXJRR-BXKMTCNYSA-N 498.936 6.575 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2nc(C(C)C)nc3sc(C)c(C)c23)c1 12636739 NJECQBNHHDNJHG-UHFFFAOYSA-N 459.637 5.960 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1cccc2ccccc12 12681452 CCDZTZZBPKWLAW-UHFFFAOYSA-N 476.652 6.328 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCN(Cc4ccc(Cl)s4)CC3)o2)cc1 12776206 YNASYHNKPARTPS-UHFFFAOYSA-N 491.082 5.186 0 40 JKAB CCOC(=O)c1sc2cccc(F)c2c1CSc1nc(-c2cc(Cl)ccc2OC)n[nH]1 12985781 XHUBMBOLBVACKX-UHFFFAOYSA-N 477.970 5.957 0 40 JKAB COc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1ccc(C)cc1 13069797 LDBSHLYGMVQQBG-UKTHLTGXSA-N 468.509 5.438 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13499665 BKLPVYLTHRYGIU-HHHXNRCGSA-N 498.675 5.833 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500212 VOCBFNIKHZBYNQ-RUZDIDTESA-N 488.636 5.068 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500814 JLUNTAPDHHDZIV-AREMUKBSSA-N 486.664 5.820 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O 13500999 OZWYJISZMPHEBP-MHZLTWQESA-N 498.675 5.833 0 40 JKAB CC(C)CCN1C(=O)[C@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 13635415 XRESBIKMTWMREN-PMERELPUSA-N 484.644 5.705 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N2CC=C(c3ccccc3)CC2)cc1 14117494 GQGLVMWEDVHXCV-FQEVSTJZSA-N 455.558 5.064 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2C)cc1 14153245 VVGVIRAJPHLXAS-UHFFFAOYSA-N 475.035 5.280 0 40 JKAB COc1c(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc2ccccc2c1Br 14272277 INRGOJFQRNJUQC-UHFFFAOYSA-N 473.326 6.671 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)ccc3o2)cc1 14272522 XAPJSBLTCGBQCH-UHFFFAOYSA-N 472.500 6.829 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 14273119 UZKIYYCLUVEBTR-UHFFFAOYSA-N 451.737 6.898 0 40 JKAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 14275878 VHLVUPGIWOTRRO-UHFFFAOYSA-N 495.583 5.513 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1Cl 14356971 PZKGUTFHCRNKHV-YQOVMPOYSA-N 493.427 6.733 0 40 JKAB CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(Cl)cc3)nn2[C@@H]1c1ccc(Cl)cc1 14361411 WXLZFQANACNHJX-LJQANCHMSA-N 475.401 5.729 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15974761 AGRBXYOKGGLLPH-HFLBTKGNSA-N 470.528 5.238 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 16849630 FVLANPVKJGNNAT-KRWDZBQOSA-N 451.364 5.453 0 40 JKAB C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)C1 17130688 OYOKCOXTBXCBKO-DYXSILKMSA-N 482.550 5.943 0 40 JKAB CSc1ccc(CN(C)C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1 18352693 AHBVMTOOHNDDEM-UHFFFAOYSA-N 480.684 5.528 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 19856498 AWOWALQDOVKBBF-UHFFFAOYSA-N 462.921 5.195 0 40 JKAB CCCCCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccccc4C)CC3)C2=O)cc1 20265895 HGVMDXKWPGJDCR-NCELDCMTSA-N 479.646 5.380 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)sc2c1 20411431 ACORUWDIKLHSJT-UHFFFAOYSA-N 486.590 5.702 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 20482367 RXDDKFDPFAFGCP-UHFFFAOYSA-N 494.560 5.651 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1C 20491251 ZGHYZSKLVFSCIS-MRXNPFEDSA-N 493.412 5.817 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(OCc5ccccc5)cc4)cc3n2)cc1Cl 20610755 UQAPXSKSDALENA-UHFFFAOYSA-N 484.943 5.914 0 40 JKAB CCN(Cc1nc(-c2ccc(Cl)cc2Cl)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22256001 BFWKMZKHUCBGJZ-QGZVFWFLSA-N 473.404 5.617 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2cccc(Cl)c2)cc1 22275957 DOFCONZSABRYPJ-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2ccc(C(C)C)cc2)cc1 22319633 SPIGQFYEAQBXMB-HSZRJFAPSA-N 478.658 5.808 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1 22741368 GTMIVWNVMCJOFW-UHFFFAOYSA-N 484.002 5.761 0 40 JKAB CCOC(=O)[C@@H]1CCCN(c2nc(Nc3cccc(Cl)c3)nc(Nc3cccc(Cl)c3)n2)C1 22745070 TWWLQNVGTFAKCO-OAHLLOKOSA-N 487.391 5.445 0 40 JKAB c1ccc(C(c2ccccc2)N2CCN(CCOCCOc3cccc4ccccc34)CC2)cc1 22938743 YMPSJEHRAVARKT-UHFFFAOYSA-N 466.625 5.642 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)N[C@@H](c2ccccc2)c2ccc(OC(F)F)cc2)cc1 23323694 OXKMDDBCZNUERB-MHZLTWQESA-N 492.522 5.920 0 40 JKAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 29236945 AXRGYLYUPPQPFV-UHFFFAOYSA-N 483.568 5.437 0 40 JKAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(C/C=C/c2ccccc2)CC1 32102144 FZFBDTWUBIBSGA-HLBRERCFSA-N 481.596 5.204 0 40 JKAB Cc1cc(NC(=O)c2cccc3c(Br)cccc23)ccc1NC(=O)c1cc2ccccc2o1 32112021 KCFXCDMAGXHZJZ-UHFFFAOYSA-N 499.364 7.162 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc(Br)cc3)CC2=O)c1 33004242 SCMFYOAQOZXAEO-SFHVURJKSA-N 476.374 5.376 0 40 JKAB Cc1cccc(Oc2cc(N3CCC(C(=O)NCc4cccc(Br)c4)CC3)ncn2)c1C 33312029 OIGZDNXLMJGIIL-UHFFFAOYSA-N 495.421 5.181 0 40 JKAB O=C(OCC(=O)N1CCCC1)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CCC2 33856676 HSCSWIYMVJYTKG-MNDPQUGUSA-N 460.961 5.544 0 40 JKAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl 34868933 STYSOYXMTAXRIZ-INIZCTEOSA-N 491.034 5.119 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2C)cc1 38755318 AJOBJCQBAMWNPD-MUUNZHRXSA-N 484.621 5.932 0 40 JKAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccc(C)cc1 38771758 AYOHDQKVUMQADV-XMSQKQJNSA-N 483.461 5.111 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(Br)c3)cc2Cl)cc1 44899684 KMSLYZQKUCKVLU-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB CCCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c(-c3ccccc3)c[nH]c2c1=O 57522960 HJZDMCROTFEANL-UHFFFAOYSA-N 472.614 5.263 0 40 JKAB Cn1c(-c2ccccc2Cl)nn(CN2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)c1=S 62590069 RTUHQNIUOVIGPS-MRXNPFEDSA-N 484.988 5.298 0 40 JKAB COc1cc(OC)cc(-c2noc(-c3cn(-c4cccc(Cl)c4)c(=O)c4ccccc34)n2)c1 67245453 XJNPAFCCLPRONH-UHFFFAOYSA-N 459.889 5.378 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2cc(C)cc(C)c2)nc1 67294738 BLFSOMIXQRLVQM-PNHLSOANSA-N 462.347 6.000 0 40 JKAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)C[C@@H]3CCCc4ccccc43)cc2Cl)c1 78666067 NSWFJYOBYUUIRX-SFHVURJKSA-N 497.016 5.445 0 40 JKAB Cc1cccc(NC(=O)OCCN(CCOC(=O)Nc2cccc(C)c2)Cc2ccccc2)c1 90636114 HMDARVHWGHINSZ-UHFFFAOYSA-N 461.562 5.603 0 40 JKAB O=C(/C=C/c1ccccc1Cl)Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2 100893371 GWMZUZRCFVOQDW-MEWQITQSSA-N 488.378 6.293 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn(Cc4ccccc4)c(=N)c32)cc1OC 101104589 FOABPECRRUEODN-SANMLTNESA-N 475.548 5.867 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Nc5nc6cc(Cl)c(C)cc6s5)(C4)C2)C3)cc1 102078578 QIPPEQJELMNTSI-LEVZQSSMSA-N 451.035 7.043 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)c3ccccc3)[C@@H](c3ccc(Cl)c(Cl)c3)C2=C(O)C1 102645309 QBIURYHDHDXSLV-SANMLTNESA-N 491.418 8.100 0 40 JKAB COC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1C2=C(C)C 102650158 PWOUHRSFYLGPIH-XZKAFTKBSA-N 467.587 5.318 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1cccc(F)c1 104082658 UTCYFHTZJRINDC-ACSYHNTCSA-N 484.527 6.241 0 40 JKAB CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2cccc(O)c2)C(=O)[C@H]13 105366184 JZCAMJGYCFMTGT-UOAMTUORSA-N 491.628 5.407 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc(Cl)c1OC 106726223 TWAOTMWPMXBIOC-SXGWCWSVSA-N 468.756 5.356 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)cc1 108932528 HXOULMGQBVENDX-UHFFFAOYSA-N 469.379 5.786 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)sc2c1CCCC2 109027251 PVINVXWBZXUKNZ-UHFFFAOYSA-N 482.627 5.807 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H]5OC(C)(C)S[C@@H]5C[C@]4(C)[C@H]3CC[C@@]21C 118936300 OBBJOVIIFLSSJL-RZIPOCRVSA-N 460.812 8.954 0 40 JKAB Cc1ccc(C)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3C)cc2)c1 138829993 KQDJSKMLWOORNM-UHFFFAOYSA-N 460.530 5.305 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1OC 216417079 LKFVKQAEHXMNRX-QZTJIDSGSA-N 464.587 5.314 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 222496133 FMMMHMULLBLXAU-OPAMFIHVSA-N 465.421 5.267 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2ccc(C)c(Cl)c2)cc1 222836712 VFBJXGLSOASYHU-UHFFFAOYSA-N 493.028 5.622 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223096708 JZNVRLOCZBGDGL-SFHVURJKSA-N 481.489 5.869 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 223315376 PHGZDHDKSJASCU-RUZDIDTESA-N 479.020 5.112 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 223535445 WAZPJKLPZVRWNX-AMGIVPHBSA-N 493.047 5.582 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223790093 LTGQAHJMMMPDAI-RPBOFIJWSA-N 493.007 6.241 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224257837 JRGACMNBMFIOSK-NDEPHWFRSA-N 470.657 5.709 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224309520 OBYRYTUHLAAHQC-SANMLTNESA-N 483.096 6.436 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)Cc2ccccc2)c2cccc(Cl)c2C)cc1 224334152 COICUHFDIBUKNW-UHFFFAOYSA-N 485.049 5.290 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 224555868 VECUSHGEHQXDLG-AREMUKBSSA-N 474.601 5.093 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224758600 HNOFFSNUDMSENB-UHFFFAOYSA-N 497.375 5.360 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 224761837 PFPWJESYNLMNHW-GOSISDBHSA-N 481.058 5.261 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc3ccccc23)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224838831 HZBOQLKCKQGDAS-LJAQVGFWSA-N 494.635 5.692 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1 225060061 JBNVBZHGTGYKGY-WJOKGBTCSA-N 496.695 6.773 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225161224 VTSPZBORFOWODA-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 225284853 CMAYCPRYIJVFTM-MOPGFXCFSA-N 495.516 6.175 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 225314550 WBQUNZPLTRYOJR-RBUKOAKNSA-N 495.516 6.175 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c2ccccc2O1 225480119 OEJOANQPWPBBIE-HSZRJFAPSA-N 499.032 5.953 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C1CCCCC1)Nc1ccc(F)cc1 225595858 RCVZSRINYUBAIH-FTJBHMTQSA-N 491.636 5.529 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)cc1 225596186 WFUDOHUZWDMFRW-KAYWLYCHSA-N 499.615 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 225747522 VPUUDGCMVQYDOR-BTYIYWSLSA-N 469.384 5.233 0 40 JKAB COc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225973128 QJCSKFSPLVBSMW-UHFFFAOYSA-N 494.064 5.457 0 40 JKAB CC1CCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)n2)CC1 225986999 GDQMCXPNYNDSPU-UHFFFAOYSA-N 492.520 6.208 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)CCC(=O)O1 253531433 RVZSDYIRDJLCRT-BIQYSOGHSA-N 476.657 6.887 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC=C2C3=CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 253609201 GYUGTSINMCTVDX-XGIQPQMESA-N 488.756 9.174 0 40 JKAB CC(C)(C)c1nccc([C@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)N[C@H]2c2cccc(F)c2)n1 257239035 HNQHFLPSTXIHHP-XDLCZSRCSA-N 476.640 5.185 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OC)n(CCc2ccccc2)n1 257286659 PMLDHYGUPGTVEZ-UHFFFAOYSA-N 484.596 6.274 0 40 JKAB COc1ccc(CCc2nc(N3CCC[C@H]3c3cccc(Br)c3)ncc2C(=O)O)cc1 257299512 RQJYEUYWIUMQIY-QFIPXVFZSA-N 482.378 5.073 0 40 JKAB Cc1cccc(-c2cccc([C@@H]3CCCN(C(=O)c4ccccc4Cn4ccnc4C)C3)n2)c1 257316880 VHKCXVAOBPRSET-RUZDIDTESA-N 450.586 5.630 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1C 260941283 SHRLATROBFLGDN-MOPGFXCFSA-N 497.488 5.338 0 40 JKAB COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccccc1 408558635 SACMFCVNQPBHLJ-XMMPIXPASA-N 468.962 5.145 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(CC)cccc2CC)cc1NC(=O)c1ccccc1 408559301 WLRAPWVRQFBMOM-UHFFFAOYSA-N 452.576 5.263 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408601725 GSILTVRBTLMKHV-RUZDIDTESA-N 472.566 5.007 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(Br)s2)C(=O)O)o1 408631275 CXRORYICOWGECQ-GHXNOFRVSA-N 473.757 5.440 0 40 JKAB O=C(O)/C(=C/c1cc(Br)c(Sc2ccccc2)o1)Sc1nc2ccccc2o1 408634630 SQUBNIJEFJKVDX-BOPFTXTBSA-N 474.357 6.552 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C/c3cc(Cl)ccc3OC(C)C)C(=O)O)n[nH]2)c1 408635258 ZPAZIWOKXSFFJA-VXLYETTFSA-N 475.954 5.147 0 40 JKAB Cc1cc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)c(C)cc1Br 408648500 YLCCMDLXMVGZBO-GFCCVEGCSA-N 456.167 5.364 0 40 JKAB COc1ccc(C(=O)C[C@@H](c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408689796 ZCGZNBOBRVKGPJ-QHCPKHFHSA-N 463.382 6.098 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2cccc(C)c2)n(-c2ccc(Br)cc2)n1 408699851 WOKBARDTHAZNBQ-UHFFFAOYSA-N 463.335 5.266 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408700862 NCPQWWRZLAIJNW-UHFFFAOYSA-N 469.006 5.824 0 40 JKAB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3/SC(=O)NC3=O)c2-c2ccccc2)cc1 408817361 VTABCMVABRLPDW-XIEYBQDHSA-N 494.572 6.312 0 40 JKAB COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccc(Cl)cc1 409036204 ANFXDEQJXSFPIK-STZFKDTASA-N 464.974 5.532 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3c(C)cccc3C)n(-c3cccc(C)c3)c(=O)c2c1C 409109675 JEBYIHVNNROUHU-UHFFFAOYSA-N 491.682 6.364 0 40 JKAB O=C1S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C(=O)N1Cc1ccc(F)cc1 409136160 TVZZGFOPAPSNHL-ONUIUJJFSA-N 486.568 6.486 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2c(OC(C)C)ccc3ccccc23)C1=O 409151996 IVRLCISVMZXDFS-UCQKPKSFSA-N 474.582 5.919 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(C)C 409153215 LWYHOJFDKDYQFN-XKZIYDEJSA-N 468.575 5.104 0 40 JKAB O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)Nc1nc(-c2ccccc2)cs1 409156629 LFEZQQRNPUIQMU-UHFFFAOYSA-N 478.599 5.426 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Cl)c3Cl)C2=O)c1 409161576 VXMXEFBZFURACF-OVCLIPMQSA-N 453.372 5.390 0 40 JKAB O=C1OC(c2cccc(Br)c2)=N/C1=C/c1cccc(OCc2cccc3ccccc23)c1 409182100 IDCKJUURQQGRDH-MFKUBSTISA-N 484.349 6.526 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 409201160 OBKYEJDRNBZWBH-HYARGMPZSA-N 462.933 5.411 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cccc1C)c1ccc(C)c(C)c1 409389869 QEHPNUAKZPRPJM-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccc(C)cc1C 409412680 XHEJKYLTRWAGPP-UHFFFAOYSA-N 495.004 5.650 0 40 JKAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCn4ccnc4C(C)C)cc3)CC2)c(C)c1 585279053 CFIXVSSHJHKMQZ-UHFFFAOYSA-N 477.649 5.108 0 40 JKAB CC(=O)N1CCCCCCCN(C(=O)CN2CCC(c3ccccc3)CC2)Cc2ccccc21 643553283 IVCXWIIETWXPSP-UHFFFAOYSA-N 461.650 5.212 0 40 JKAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cc2ccc(C)cc2[nH]1 2037846755 XKNKVSHQGSPOIA-DYXRGMLLSA-N 455.602 5.092 0 40 JKAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccccc1Br 886800 HUQLGRAMDNMBFH-UHFFFAOYSA-N 467.392 5.612 0 40 JKAB COc1cc2cc(CN(Cc3ccc(F)cc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC 1335751 KNFWYJAEMDSMTA-UHFFFAOYSA-N 495.938 5.572 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 1336162 JTOBFKKRBWHTPJ-VWLOTQADSA-N 465.594 5.044 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccc(C)cc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 1354054 KKHYXDLGUIYUSH-MHZLTWQESA-N 488.609 5.287 0 40 JKAB Cc1ccc2cc(CN(Cc3ccco3)C(=O)c3sc4cc(F)ccc4c3Cl)c(=O)[nH]c2c1 1358572 VVYLISFNSRMZSE-UHFFFAOYSA-N 480.948 6.279 0 40 JKAB CC(C)c1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c2c3c(sc2n1)C[C@H](C)CC3 1375684 XAPSVVAZKGVZST-CQSZACIVSA-N 469.632 5.077 0 40 JKAB COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)c(OC)c1 1376473 GGYKIIDXJQDHEA-UHFFFAOYSA-N 497.646 5.089 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1ccc(OCc2ccccc2Cl)cc1 1418607 XYIXSXNQANAFNH-RUZDIDTESA-N 486.959 5.500 0 40 JKAB COc1ccccc1-c1c2c([n+](-c3ccccc3)c3c1C(=O)CC(C)(C)C3)CC(C)(C)CC2=O 1772105 ATERZXPVOLZISQ-UHFFFAOYSA-N 454.590 5.949 0 40 JKAB CC(C)(C)c1ccc(OCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1777527 JBKSATNWUSGHAL-UHFFFAOYSA-N 475.032 7.264 0 40 JKAB COC(=O)c1c(NC(=O)COc2c(C)cc(Br)cc2C)sc2c1CC[C@@H](C)C2 1779237 FTZSJRUWDSMPLS-LLVKDONJSA-N 466.397 5.056 0 40 JKAB CCOc1ccc(C(=O)Oc2ccc3ccc(OC(=O)c4ccc(OCC)cc4)cc3c2)cc1 2069663 GEVASVHITHURFJ-UHFFFAOYSA-N 456.494 6.076 0 40 JKAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C(=O)N1c1ccc2c(c1)OCCO2 2099430 VQEDPWLEXSVTDR-SQJMNOBHSA-N 485.927 5.075 0 40 JKAB biogenic O=C(c1ccc(Cl)cc1)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2-c2ccccc2)cc1 2183253 PRJUAJJKFUEWRV-UHFFFAOYSA-N 477.951 6.676 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccccc2Cl)S1 2206717 RRGDMDLZTKKEBM-QFIPXVFZSA-N 474.007 5.455 0 40 JKAB COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 2239840 LYJYDCFXWMROOI-UHFFFAOYSA-N 464.616 5.276 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nnc2-c2ccncc2)cc1 2323380 ZBRCGOJYLJCAKQ-UHFFFAOYSA-N 465.376 5.375 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2343574 LKJAHVMMBRJIJP-IBGZPJMESA-N 497.370 5.387 0 40 JKAB C[C@@H](C(=O)N[C@@H](c1ccccc1)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 2359292 VWHDSCKWGCCBJU-DCFHFQCYSA-N 460.533 5.244 0 40 JKAB CC(C)CO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2384160 ONVCWDWTUOKPNJ-QPQHGXMVSA-N 464.590 7.263 0 40 JKAB COc1ccccc1[C@@H](Nc1ccccc1)[P@@](=O)(OCC(C)C)c1ccc(N(C)C)cc1 2396884 MOBRBCZZXOQBCH-IEWVHIKDSA-N 452.535 6.148 0 40 JKAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)cc1OC 2409755 SBYSBUXPPSFTJO-HCLMJZEPSA-N 474.601 5.164 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)cc1 2411358 BBEHAYRHLKLJNG-XMMPIXPASA-N 459.929 5.551 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C)n1-c1ccc(Cl)cc1 2446980 VXWZTKTUWIBIIZ-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB CCc1cc([C@@H](c2ccc(SC)cc2)N2CCC(C)CC2)c(NC(=O)c2ccccc2)s1 2551837 OAWPJRLFONLYJG-RUZDIDTESA-N 464.700 7.106 0 40 JKAB Clc1ccc(OCc2nnc(SCc3ccccc3)n2-c2ccccc2)c2ncccc12 2586488 LTPKOURVHVNGEX-UHFFFAOYSA-N 458.974 6.340 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc(OC)cc1 2713481 YMWOEDZNVNEWFS-UHFFFAOYSA-N 499.592 5.493 0 40 JKAB Cc1cc(NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)ccc1Br 2765854 QDAGZYQZSJONTH-UHFFFAOYSA-N 475.386 7.012 0 40 JKAB COc1cc(/C=C2/N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OCc1ccccc1F 2823590 GNTFCVNTUWOVGN-RGVLZGJSSA-N 467.880 5.420 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(OC(F)F)cc1 3165459 GVKKISWYVWXKGW-UHFFFAOYSA-N 471.481 5.287 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3Br)c3ccccc3n2)cc1OC 3221718 YACWYUVBLCCYGD-UHFFFAOYSA-N 477.358 6.242 0 40 JKAB CCCn1c(SCc2cn3cc(Br)ccc3n2)nc2sc3c(c2c1=O)CCC3 3276692 PDTOYBNOAOMAOP-UHFFFAOYSA-N 475.437 5.059 0 40 JKAB CCOCCn1c(SCCOc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1 3294724 YJSYGCXNDPCGJE-UHFFFAOYSA-N 482.831 5.569 0 40 JKAB CCC[C@@H](CNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(Cl)cc1Cl 3298280 UYXKCDRZCSZTIA-AWEZNQCLSA-N 494.400 5.564 0 40 JKAB COc1ccc(-c2oc(NC(=O)c3ccc(Cl)c(Cl)c3)c(C#N)c2-c2ccc(OC)cc2)cc1 3306887 XSEYOVVDKGMMMC-UHFFFAOYSA-N 493.346 7.062 0 40 JKAB CCC[C@H](C)NC(=O)CSc1nc2sc(CC)c(C)c2c(=O)n1Cc1ccc(C)cc1 3343968 ZCTRAPYNFUQPES-INIZCTEOSA-N 457.665 5.082 0 40 JKAB CC(=O)Nc1ccc2c(COC(=O)c3ccccc3Nc3cccc(C(F)(F)F)c3)cc(=O)oc2c1 3368801 PGIWACWYWLDUNE-UHFFFAOYSA-N 496.441 5.871 0 40 JKAB CCOC(C(=O)Nc1ccc(I)cc1)(c1ccccc1)c1ccccc1 3383287 JSKSWIPRGLHKGD-UHFFFAOYSA-N 457.311 5.210 0 40 JKAB Cc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)o1 3412174 VIMDCIYKDCIBQX-UHFFFAOYSA-N 459.376 5.029 0 40 JKAB Cc1cc(C(=O)COC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)c(C)n1CC(F)(F)F 3416951 VKJUSKONYRVHMR-WSDLNYQXSA-N 493.884 6.426 0 40 JKAB Cc1cc(O[C@@H](C)C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)ccc1Cl 3655488 FNBWWNDKEHAEFT-HNNXBMFYSA-N 451.881 6.171 0 40 JKAB CCCN1C(=O)/C(=C/c2cc(OCC)c(OCc3ccc(C)cc3)cc2Br)NC1=S 3662743 DAYOAVWBJWRQCH-ODLFYWEKSA-N 489.435 5.203 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)ccc3Cl)nc2c1 3767936 ZBJAVRJVCNWBMQ-UHFFFAOYSA-N 477.347 7.876 0 40 JKAB COc1ccccc1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N 6177028 QCYAOAJZLYDJNO-UHFFFAOYSA-N 451.551 6.473 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccc2)cc1 6280170 FMDRUGVAKSPPAP-UHFFFAOYSA-N 468.504 5.992 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCCC4(CCCCC4)C3)cc2c1 6300608 MMELRCBKTXYOSG-QHCPKHFHSA-N 462.642 5.022 0 40 JKAB Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1-c1ccccc1 6443459 CRILHLNVQGGLBD-UHFFFAOYSA-N 478.021 5.880 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1ccccc1C(F)(F)F 8446325 YXKCVGKUSYNJNX-UHFFFAOYSA-N 483.437 6.011 0 40 JKAB Clc1ccc(-n2c(CN3CCCCC3)nnc2SCc2ncc(-c3ccccc3)o2)cc1 8719130 NMVZWRWLQNKYGW-UHFFFAOYSA-N 466.010 5.854 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2OC32CCN(Cc3ccccc3)CC2)c(OC)c1 8770411 LPPUYAXUKHLNLM-AREMUKBSSA-N 499.611 5.248 0 40 JKAB Cc1ccccc1C(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccs1 8834637 UAIOJLDYXIFVGJ-UHFFFAOYSA-N 481.576 5.413 0 40 JKAB CCC(C)(C)[C@@H]1CC[C@H]2Oc3c(cc(NS(=O)(=O)c4ccc(C(C)C)cc4)c4ccccc34)[C@@H]2C1 8835899 XSBUJIPBMPLAHN-AHCMPFEKSA-N 491.697 7.845 0 40 JKAB COc1ccc(Br)cc1S(=O)(=O)NC[C@@H](c1cccs1)c1c[nH]c2ccccc12 8851761 DCHJMBOPXDUWOB-QGZVFWFLSA-N 491.432 5.111 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2coc3c(C)c(C)ccc23)cc1 8869269 XDSUPOCJRFBDHN-UHFFFAOYSA-N 452.510 6.538 0 40 JKAB CCOP(=O)(OCC)c1nc(Cc2cccc3ccccc23)oc1NCc1ccc(C)cc1 8917181 UQDVAKZQYGEFOI-UHFFFAOYSA-N 464.502 6.231 0 40 JKAB CCOc1ccc(-c2nc(C(=O)NCc3cccnc3)cc3c2[nH]c2ccccc23)cc1OC 8918518 HLXLNEUTLVXRPN-UHFFFAOYSA-N 452.514 5.115 0 40 JKAB biogenic CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4cccs4)cc2)N3)C1 8919743 ONQONRIOILLVIN-KSFYIVLOSA-N 480.655 6.999 0 40 JKAB COc1ccccc1[C@H](CCN(Cc1ccc(OC(C)C)cc1)C(C)=O)c1ccc(OC(C)C)cc1 9046309 OYMWTMFRLHSLFJ-GDLZYMKVSA-N 489.656 6.840 0 40 JKAB O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)NCCc1c[nH]c2ccccc12)c1ccc(Cl)cc1 9073546 HAIYDBRSLDPFAJ-LJQANCHMSA-N 479.005 5.309 0 40 JKAB C[C@@H](NC(=O)Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)c1ccccc1 9192561 UEZLRYOEWBIZHC-GFCCVEGCSA-N 453.258 5.026 0 40 JKAB CC(C)(C)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9227114 ZATGNOCYQSBQRR-UHFFFAOYSA-N 450.604 5.177 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4c(F)cccc4Cl)[C@@H]3C2=O)c(C)c1 9292212 PINIHTSUYLLQKH-ZRBLBEILSA-N 450.897 5.147 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccccc2)c1 9296239 KIOLOCVBTAPNTB-UHFFFAOYSA-N 468.504 5.992 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccc(Cl)cc2)cc1 9309357 NOCPWRUQVVKYCU-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB Cc1ccc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)cc1C 9319341 MLYWOTOTEIVBGO-UHFFFAOYSA-N 460.477 5.658 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2oc3c(Cl)cccc3c2C)cc1 9349143 OEOHYZVOMLNDOX-UHFFFAOYSA-N 470.934 5.456 0 40 JKAB Cc1ccc(C)c(CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2cccc(Cl)c2)c1 9382917 UDHRPHWGHPIGQA-UHFFFAOYSA-N 493.057 6.255 0 40 JKAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccc(F)cc3Cl)cc2O)cc1 9409766 IVMRSXLSJJEZTC-UHFFFAOYSA-N 451.885 5.479 0 40 JKAB biogenic O=C(CCC(=O)N(c1ccccc1)c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 9425496 PCSSYWQBXSTOEI-UHFFFAOYSA-N 450.538 6.349 0 40 JKAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCc1c(Cl)cccc1Cl 9455710 HMJCLQRAZGMQDC-YDZHTSKRSA-N 497.403 5.741 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)Nc1cccc(Cl)c1 9480044 CFNQPRYHJPTDCT-UHFFFAOYSA-N 459.358 5.624 0 40 JKAB COc1cccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)C(=O)c4cc(C)c(C)cc4C)nnc23)c1 9495306 JUVOEOJDXZIBDR-IBGZPJMESA-N 498.608 5.331 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)C(=O)NCc1ccco1 9507489 ZXMZCLMOQAXCRA-LJQANCHMSA-N 474.630 5.917 0 40 JKAB CC(C)CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1 9556649 TXPNTRITYUCMRD-JOCHJYFZSA-N 489.597 5.943 0 40 JKAB CCOc1cc(CN[C@@H](C)c2cc(F)c(Cl)cc2Cl)cc(Br)c1OCC(N)=O 9712601 OPYSLVDTKZRQKD-JTQLQIEISA-N 494.188 5.009 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccc(F)cc2)cc1 9763126 INAVRSONXOASCE-UHFFFAOYSA-N 474.557 5.635 0 40 JKAB C[C@H](NC(=O)[C@@H](C)Sc1nnc(NCc2ccco2)s1)c1ccc(Cl)cc1Cl 9777518 WENCKAUDAMOZMJ-WDEREUQCSA-N 457.408 5.408 0 40 JKAB Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(NCCc3ccc(Cl)cc3)n2n1 9882072 GTXIDRAAFWPXAH-UHFFFAOYSA-N 481.991 5.486 0 40 JKAB CCCCOc1ccccc1C(=O)Nc1nonc1-c1ccc(OCCC)c(OCCC)c1 11915544 OLJJZOKJJCFLHW-UHFFFAOYSA-N 453.539 5.745 0 40 JKAB COc1ccc(-c2nc3cc(C)cc(C)c3n2-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 12563027 BNEXMVIFEAYKLS-UHFFFAOYSA-N 456.630 7.619 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1cccc(Cl)c1 12628728 SMIMMZILWDZVGZ-KEBDBYFISA-N 482.319 5.874 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)c3ccccc3Cl)cc2c1 12645281 MTROWRJXENDVOA-UHFFFAOYSA-N 474.988 5.774 0 40 JKAB Cc1cc2cc(CN(Cc3ccccc3Cl)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1C 12704909 VXTKCTCUXUCKQF-UHFFFAOYSA-N 480.395 6.686 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](Sc1ncnc2c1cnn2-c1ccccc1)c1ccccc1 12772380 PCLYKHOVIKYGLS-DEOSSOPVSA-N 481.581 5.686 0 40 JKAB Cc1cccc(C2=NCC(=O)N(CC(=O)N(c3ccccc3)c3ccccc3)c3sc(C)c(C)c32)c1 12833962 UKDMZZNQLUHZJG-UHFFFAOYSA-N 493.632 6.222 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 12868514 MDZKJHQSJHYOHJ-HFYZCPLSSA-N 472.710 6.204 0 40 JKAB biogenic,in-vivo C[C@H](NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)c1cccs1 13014043 YOGBIJQYNSBJFH-INIZCTEOSA-N 452.580 5.164 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(Cl)c2)cc1 13026533 RGZQKQOQGIKFJZ-HSZRJFAPSA-N 452.938 5.389 0 40 JKAB C[C@H](NC(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)c1ccccc1 13071005 RNNUFGZXACJOCC-KRWDZBQOSA-N 462.596 5.623 0 40 JKAB O=C(Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCC[C@H]1c1cccs1 13100563 GVDLNXGBTKWQAF-FQEVSTJZSA-N 494.560 5.474 0 40 JKAB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccccc1Cl 13134424 CWTIWNKVZIGZGZ-UHFFFAOYSA-N 494.848 5.904 0 40 JKAB Cc1c([C@@H]2Sc3ccccc3NC2=O)c2ccccn2c1[C@@H]1Sc2ccccc2NC1=O 13138298 ATTFNIOOZIOTRE-GOTSBHOMSA-N 457.580 5.819 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498094 YJEMYSFLEYRRQH-SANMLTNESA-N 478.589 5.466 0 40 JKAB Cc1ccc([C@@H](NC(=O)CCCCCCCCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 13550684 FMBXGEHLKSTXAM-LJAQVGFWSA-N 482.624 6.228 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)c1 13776086 YJDAFHVTONBTDF-YKSBVNFPSA-N 479.330 5.429 0 40 JKAB CCCC1CCC(c2ccc(-c3noc(-c4c(-c5ccccc5Cl)noc4C)n3)cc2)CC1 13940393 PNMMTKGVTLUDRN-UHFFFAOYSA-N 461.993 8.094 0 40 JKAB Fc1ccc(-c2nn(Cc3cccc(C(F)(F)F)c3)c(-c3ccc(F)cc3)c2Br)cc1 13960808 PSZLVIWSCDKUFU-UHFFFAOYSA-N 493.273 7.325 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 14170779 LZHDIXPDXCLERK-NTEUORMPSA-N 460.599 5.242 0 40 JKAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(C(C)(C)C)cc1)CC2 14357538 GGXKEYPDAWHTHM-GMQRBVGNSA-N 499.611 5.410 0 40 JKAB COc1ccc(NC(=O)NCCC(=O)Nc2ccc(OC(F)F)c(-c3ccc(OC)cc3)c2)cc1 14367423 YKWCIXGVEQEHRT-UHFFFAOYSA-N 485.487 5.123 0 40 JKAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N2c4c(cccc43)[C@](C)(c3ccccc3)CC2(C)C)cc1C 14671860 SOHFUCQJKFNLRQ-XZWHSSHBSA-N 482.649 6.071 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4oc(C)nc4c3)c2)cc1 15537564 YZPHECCLFJNXFJ-UHFFFAOYSA-N 485.949 5.241 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)COCc1cc(-c2ccc(F)cc2)on1 15679199 OKBCLAPCBGBFFA-UHFFFAOYSA-N 468.916 5.151 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H]([C@@H](C)CC)C(=O)N12)C(=O)Nc1ccc(C(C)C)cc1 15783612 GIHMYYMZVVCWAD-RTFZILSDSA-N 476.646 5.965 0 40 JKAB Cc1cccc(-c2csc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c2-n2cccc2)c1 15829098 WEBDNVAIZILVCL-UHFFFAOYSA-N 451.473 7.250 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1Cl 15945830 XTGIRLJXHBWPAC-PGQWVYTBSA-N 453.753 5.917 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(Cl)cc4)o2)N3)C1 15946209 RINFIBWQWXEMBS-OYHNWAKOSA-N 455.023 7.632 0 40 JKAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1 16042355 QDXBALMFVQFFLF-GGXMVOPNSA-N 463.581 5.176 0 40 JKAB biogenic COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1Br 16226656 IFLCHTIQUNJSLU-XVNBXDOJSA-N 460.180 5.291 0 40 JKAB Clc1ccccc1CNCc1cc(Br)ccc1OCc1ccccc1Cl 16449716 HTKTYFLEIDCXRI-UHFFFAOYSA-N 451.191 6.625 0 40 JKAB CCCCCOc1ccc([C@@H]2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)cc1 16638617 FITXXABFNBMRPY-LJAQVGFWSA-N 494.639 7.259 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 16750590 WBNUUFMNQMOJEY-AREMUKBSSA-N 469.537 5.378 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)cc1 16752268 RQPFLZMARWLFAW-MUUNZHRXSA-N 481.592 6.540 0 40 JKAB C[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)CCC3)n1-c1ccc(Cl)cc1)N(C)C 16920051 CNVLECUWISMTSP-JKSUJKDBSA-N 470.042 5.151 0 40 JKAB CC[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccc(C)cc1 20460943 GPQWPCATYQTORG-NAKRPHOHSA-N 458.627 5.693 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(SC)cc2)n2c1nc1ccccc12 20675692 ZQGGTJAAZMKLRP-VXKWHMMOSA-N 451.592 5.064 0 40 JKAB Cc1cn2c(=O)cc(CSc3nc4ccc(NC(=O)CCc5ccccc5)cc4s3)nc2s1 20984358 OUDXQHCKQKELKO-UHFFFAOYSA-N 492.651 5.538 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2[nH]c3ccc(C)cc3c2NC(=O)c2cccc(C)c2)CC1 21362227 NDHSTTVQXOPGJA-UHFFFAOYSA-N 482.584 5.008 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)cc1 21580158 JNNMBLGTKQCRHM-UHFFFAOYSA-N 474.586 5.544 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1cccc(OCc2ccccc2Cl)c1 22258550 BDKPJFDVZMAFFB-UHFFFAOYSA-N 476.359 7.056 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C)cc2C)cc1 22275428 JRFCCULAKIPALR-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 22429871 OBBSEBWWOKGLKL-KRWDZBQOSA-N 477.413 5.375 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)cc1 22739165 BNZQWIZKFXKOBD-UHFFFAOYSA-N 482.387 5.214 0 40 JKAB Oc1c([C@H](c2cccc(Br)c2)N2CCCCC2)sc2nc(-c3ccco3)nn12 22852013 QAXGLIBCYOQVEB-INIZCTEOSA-N 459.369 5.094 0 40 JKAB CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@@H](c3ccc(Br)cc3)N2C1=O 26842047 SARSNHRHBSHHKM-UYAOXDASSA-N 485.403 5.231 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc1 27020421 TWVHVQULIGBXJJ-RDPWEWGOSA-N 452.620 5.311 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccccc3)[nH]c3ccccc23)cc1 27489055 LEFGFFFQXJTUKX-PMERELPUSA-N 471.560 6.327 0 40 JKAB COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1Cl 30826444 LVKONBMPPPITBB-UHFFFAOYSA-N 457.711 6.172 0 40 JKAB COc1cc(CNc2cccc(Cl)c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 33593929 XFSKWEUHIWSMJU-UHFFFAOYSA-N 457.184 7.500 0 40 JKAB CCOc1cc(C(=O)OCC(=O)c2ccc(Br)cc2)ccc1OCc1ccc(C)cc1 33668820 PRXSSWDYUQUCJZ-UHFFFAOYSA-N 483.358 5.775 0 40 JKAB O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1sc2cc(Cl)ccc2c1Cl 34798902 VKCXHQKKVHMCPW-UHFFFAOYSA-N 473.768 7.922 0 40 JKAB Cc1ccc(C(=O)O)cc1NC1=NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S1 35043065 LAUIRKCEUIIPBN-GRSHGNNSSA-N 483.889 5.597 0 40 JKAB CC(C)(C)c1ccc(NCc2cc3c(C(C)(C)C)nn(-c4ccc(Cl)cc4)c3[nH]c2=O)cc1 35533890 VRAMWOVQMBJPLE-UHFFFAOYSA-N 463.025 6.574 0 40 JKAB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 35646224 XLDCPXDJJRCRCD-ZDLGFXPLSA-N 494.197 6.908 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4F)CC3)cc2)cc1C 39762224 MLZFAVHOJRBXBR-UHFFFAOYSA-N 495.620 5.094 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3csc(COc4ccc(Cl)cc4)n3)n2)c1 40050444 RLGKKIVARXXHAM-UHFFFAOYSA-N 487.990 5.769 0 40 JKAB CCN(Cc1ccccc1)C(=O)[C@@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1Cc1ccccn1 40146094 GSSQEQKXJGKOPV-LJQANCHMSA-N 492.670 5.047 0 40 JKAB CCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(OC)cc45)ccc32)c1-c1ccc(F)cc1 40396810 ZEIRUPXHTSZMBM-UHFFFAOYSA-N 481.531 5.145 0 40 JKAB O=C(Cn1c2ccccc2n2c(=O)cc(-c3ccc(F)cc3)nc12)Nc1ccccc1C(F)(F)F 40484813 BFKVZFXKNMCPNP-UHFFFAOYSA-N 480.421 5.113 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccccc1 44905004 LSJCVJZUPCLWBE-RUZDIDTESA-N 485.049 5.823 0 40 JKAB CCOc1ccc(-c2csc3c(=O)[nH]c(N4CCN(c5cccc(C)c5)CC4)nc23)cc1OCC 48989277 DKKMKCBOPPRLNC-UHFFFAOYSA-N 490.629 5.084 0 40 JKAB CCCCOC(=O)c1ccc(Nc2c(C(=O)N3CCCC[C@H]3C)cnc3nc(C)ccc23)cc1 49005342 RDQRZLPZXNQUHI-LJQANCHMSA-N 460.578 5.653 0 40 JKAB Clc1ccc(-c2nc3nc(-c4ccccc4)nc(N4CCN(CCc5ccncc5)CC4)c3o2)cc1 61997354 CHXBSSUXNIHZBK-UHFFFAOYSA-N 497.002 5.365 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)Nc1cccc(C(F)(F)F)c1 67689900 WZVYMJMFFPAMEJ-UHFFFAOYSA-N 493.507 5.395 0 40 JKAB COCCCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)cs/c1=N\c1ccccc1 101229308 OUEVYXVLNURJFE-CXHYQRQNSA-N 499.702 5.152 0 40 JKAB CCCCCc1nnc(NC(=O)c2ccccc2SCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)s1 102358429 FEWZCMCKRCWOFQ-JPLJXNOCSA-N 486.707 5.556 0 40 JKAB CC1=C(C)[C@@]2(C)[C@H]3[C@@H]4[C@@H](C=C[C@@H]3[C@]1(C)C21OCCO1)[C@@H]1[C@@H]4[C@]2(C)C(C)=C(C)[C@]1(C)C21OCCO1 104129593 BATGPNRYMPOQHG-ABBWHHDCSA-N 464.646 5.506 0 40 JKAB c1ccc([C@@H](c2cccc3c2CCCC3)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 104339838 VSAOJESIOWGPCX-DHUJRADRSA-N 464.652 8.732 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br 106690989 XIPYDYVGUFJVAH-WQRHYEAKSA-N 450.329 5.614 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 214809597 SBXYKYCVXRBDJY-LPYMAVHISA-N 470.377 6.809 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222703779 JMTOGOQGGGCUBL-HHHXNRCGSA-N 493.047 5.303 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2ccc(C)c(C)c2)cc1 222834574 UQSFWXIGXZMFDM-UHFFFAOYSA-N 472.610 5.277 0 40 JKAB CC(C)CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223030783 UPXVBHQKHMDESD-SANMLTNESA-N 493.047 5.521 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1)c1ccc2c(c1)CCCC2 223056780 AHWYWYDJUXQVAT-XMMPIXPASA-N 497.060 6.209 0 40 JKAB O=C(NCc1cccnc1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223072212 XVSNAJCLMHCXSA-MUUNZHRXSA-N 498.026 5.234 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223129925 RDVSLMYYYWKADG-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223191935 UXHHTVGCFNPIMM-IBGZPJMESA-N 473.853 5.433 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1C[C@@H]1CCCO1 223301855 DXRIHTNRCXHWKH-SSKFGXFMSA-N 473.429 5.331 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 223377413 IQBPGGROVXQCGK-YWEHKCAJSA-N 456.630 5.482 0 40 JKAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223433437 GZGUYDIVTNKFBX-SANMLTNESA-N 464.993 5.405 0 40 JKAB Cc1ccc([C@@H](NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c2ccccc2)c(C)c1 223651304 JIBKZXJRFNCOOK-MHZLTWQESA-N 499.076 5.717 0 40 JKAB Cc1ccc(Nc2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)cn2)cc1 223999859 YEGCIRASYDHJJP-UHFFFAOYSA-N 465.066 6.976 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 224022620 XNIYOXOZGUCVEF-AREMUKBSSA-N 479.020 5.194 0 40 JKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 224029500 HVDXPYZJQMPBFS-UHFFFAOYSA-N 469.006 5.409 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NC(c2ccccc2)c2ccccc2)c1 224201810 QDGTYUVZGBZPBU-PLRJNAJWSA-N 452.579 5.733 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224211832 PUUFASDPJLEPFD-SANMLTNESA-N 477.048 5.746 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 224229441 YTVQWRLJCWBRDY-DEOSSOPVSA-N 471.041 5.510 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1C 224259352 FEDHXYGBELFACL-KAYWLYCHSA-N 467.642 5.737 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1c1ccc(Cl)cc1 224458985 CYHZIKYJKZIHNX-PKTZIBPZSA-N 499.854 7.010 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccc(C)cc1 224467652 HBNIBFFVQCQMRZ-UHFFFAOYSA-N 464.776 7.185 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccc(C)cc1 224471327 LAEXVGUHRVXQLQ-UHFFFAOYSA-N 479.020 5.897 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 224628797 PQNXLRQFJRDMBK-XMMPIXPASA-N 452.639 5.251 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1CSc1ccc(C)cc1 224668547 DIFWZLUPQJQLRC-UHFFFAOYSA-N 467.634 7.205 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224704132 GQGQWAQSARHUAF-SFHVURJKSA-N 489.479 5.326 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1Cc1ccccc1 224867604 KSOMKKBKTIHBPH-CLJLJLNGSA-N 489.044 6.084 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)ccc1F 224891441 YLAPBSCTYRADPZ-FTJBHMTQSA-N 471.605 5.568 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 224942635 MVONXFBCXFFLEV-RUZDIDTESA-N 454.680 5.159 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 224944238 XEHDNLRQOFAYEI-KRWDZBQOSA-N 465.421 5.439 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224954380 IBNBSSKKJRAYJK-QGZVFWFLSA-N 477.432 5.411 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 225027221 FREVVBVTQFPCEY-SANMLTNESA-N 450.623 5.445 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 225120642 YXAOGEGDNFFBNB-QHCPKHFHSA-N 457.014 5.284 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 225173755 OXMHGXHRMHXEID-IAGOWNOFSA-N 467.462 5.559 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225214679 INGHEUGZJFTCFD-JOCHJYFZSA-N 465.421 5.486 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225268690 CUKLDBYUBNFGES-DLBZAZTESA-N 499.866 6.138 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 225281436 XWUICGIXTATQNH-HXUWFJFHSA-N 471.812 5.359 0 40 JKAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1 225365623 TZUZNWWQBCSEJV-VMPREFPWSA-N 494.664 6.679 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225415234 FIDINFNJLMGUSB-LJAQVGFWSA-N 486.631 5.766 0 40 JKAB Cc1ccccc1[C@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccccc1 225506402 SJLJYBDQSJTOKN-GDLZYMKVSA-N 492.688 7.600 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F 225515579 QANFPLKGEJOKAV-SANMLTNESA-N 464.556 5.064 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 225556050 MJZSCQPACFJTBI-MRXNPFEDSA-N 453.435 5.169 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 225556189 FQJWPKHHZFNHJS-MRXNPFEDSA-N 453.435 5.418 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 225628974 OTOSPSPCYKKQJF-OAHLLOKOSA-N 455.813 5.521 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 225643424 OMYKAXMUAXQHKA-RUZDIDTESA-N 481.061 5.268 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C1CCCC1 225663952 PBMMRLJTHCJJAT-UIOOFZCWSA-N 489.645 5.008 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1)c1ccc(OC)c(C)c1 225752303 FVDWVOPCOKHDLF-RUZDIDTESA-N 480.630 5.159 0 40 JKAB S=C(NCc1nc(-c2cccc(Cl)c2)no1)Nc1ccc(CSc2ccccc2)cc1 225833053 BSMKREQUEQFHEK-UHFFFAOYSA-N 467.019 6.169 0 40 JKAB FC(F)(F)c1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225972501 UKWVYWSHJZENKB-UHFFFAOYSA-N 497.590 5.814 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccccc4)N4c5ccc6ccccc6c5C=C[C@@H]4[C@@H]3C2=O)cc1 248132355 XRMGIPUNQCJPDW-VVZGZWEYSA-N 484.555 5.421 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC(C)C)CC[C@]4(C)[C@@H]3CC[C@@]12C 253609219 HWVAWHHNNDOXDU-ZVQVGMEVSA-N 470.782 8.986 0 40 JKAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)c4cccc(Cn5ccnc5C)c4)C3)n2)c1 257243404 IGUUXECGTMJLQV-MHZLTWQESA-N 464.613 5.554 0 40 JKAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)NCCC3(O)CCCCC3)ccc2O1 257253549 JZIVMSOUYGILGI-VWLOTQADSA-N 459.989 5.159 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)cc1C 408533058 PLRCEHKSIIHPDT-HMAPJEAMSA-N 494.657 6.279 0 40 JKAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 408555198 FGMSOZAPZWTAHP-UHFFFAOYSA-N 491.824 5.085 0 40 JKAB Cc1cc(S(=O)(=O)Nc2cccc(Cl)c2Cl)ccc1NC(=O)c1ccc(Cl)cc1 408602593 DWMYUOPDQUCBON-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)O)n[nH]1 408633483 YXJSMMZKNXLBNA-ZDLGFXPLSA-N 464.374 5.861 0 40 JKAB O=C(O)/C(=C/c1c(-c2ccccc2)[nH]c2ccccc12)Sc1nnc(-c2ccc(Cl)cc2)o1 408635036 XAUSQFIPUQTGGP-STZFKDTASA-N 473.941 6.756 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccc(C)c(C)c4)cc3)C(=O)[C@@H]2C1 408689901 ZMZIXCKRZIICJY-AZGAKELHSA-N 480.564 6.194 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3)nc2-c2ccc(Br)cc2)c(C)c1 408697405 HBSPFJUDBHOEFR-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)oc12 408703546 SKQMYGLQRWFUCB-UHFFFAOYSA-N 450.516 5.111 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703813 HMGHRXOWDLMLSH-VWLOTQADSA-N 479.989 5.325 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@H]1CCCN1C(=O)Oc1ccccc1 408736607 DRUSQNQNBQJRPQ-GOSISDBHSA-N 472.364 5.175 0 40 JKAB CCOC(=O)Oc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1OC 408810857 MZTYHAFQTZBGSM-WSUYGMELSA-N 495.621 6.285 0 40 JKAB Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408915277 YZRXJIWSUHXIBN-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)c1 408933243 ISCJYTHZUNMTPJ-STZFKDTASA-N 480.630 5.971 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc(Cl)c4)cc3)C(=O)O2)cc1 409003461 GZTZSYUPGQNFRR-JLPGSUDCSA-N 475.928 6.083 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409012639 KVXGWBMFYYKRQZ-FYJGNVAPSA-N 466.896 5.554 0 40 JKAB O=C(CSCc1cccc(Br)c1)NCCSCc1c(Cl)cccc1Cl 409025492 VUULDYPUIKMTDV-UHFFFAOYSA-N 479.292 6.039 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)ccc1OCc1cccc(F)c1 409034937 OLXMNEGRJZHVIT-XYGWBWBKSA-N 493.556 5.837 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCc1cccc(F)c1 409052524 UMIOWENXHPLMGF-UQQQWYQISA-N 493.556 5.919 0 40 JKAB CCOc1cc(C)c(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1C(C)C 409062086 NDTMFHKRZKWHKN-HAHDFKILSA-N 480.630 5.227 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(F)cc2)c(C(=O)Nc2ccc(C)c(C)c2)c1C 409122465 ZFPZRNNTXBRXNA-UHFFFAOYSA-N 454.523 5.494 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409140364 RNTPMPOHVYOPJZ-IFYYMMSRSA-N 473.414 6.998 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccccc1F 409142061 KYKFYGAJTROWGQ-SFHVURJKSA-N 482.371 5.192 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4Cl)c3)C2=O)c1 409153020 HCMFDFIZRGYQET-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB Cc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409176967 CPWXSIPHTKMNGA-UHFFFAOYSA-N 495.110 5.334 0 40 JKAB Clc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2)cc1 409177799 HLMKAWBTTQHFFQ-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1 409335878 PUCPIEFFUVMRAS-UHFFFAOYSA-N 468.884 5.193 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409353146 YQFMFXINVGIRMV-GFCCVEGCSA-N 469.825 6.042 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cc2cc(Cl)ccc2o1 409360854 OUGWOCQJRKKUKW-UHFFFAOYSA-N 481.792 6.402 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3cccc(C)c3)ccc2C)cc1 409409861 RJMIAZKOSPASTA-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB C[C@@]1(CCCNC(=O)c2ccc(Cl)cc2)Oc2cc(CCC(=O)O)ccc2[C@@H]2OCCC[C@H]21 585266691 KUCAGVKPEYYNED-DSBYRVASSA-N 471.981 5.186 0 40 JKAB CCOc1c(Cl)cc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1Cl 606422495 XUUSIHPBCLOJHZ-UHFFFAOYSA-N 466.368 6.175 0 40 JKAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cc2c(C(F)(F)F)cc(O)nc2o1)OCCO3 641875749 FNENORKEERPKCX-ZDUSSCGKSA-N 488.462 5.352 0 40 JKAB CN1CCCCN(C(=O)c2ccccc2)[C@@H](Cc2ccccc2)COc2ccc(Cl)cc2C1=O 643561089 NSESZCNHMUKNQX-DEOSSOPVSA-N 477.004 5.338 0 40 JKAB CCC(CC)NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2 643580621 PXMORNZHFKXOAQ-UHFFFAOYSA-N 487.644 5.002 0 40 JKAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCCN1C(=O)CCc1c[nH]c2ccccc12 643584698 UYQWXODNXMWXIV-AREMUKBSSA-N 475.633 5.289 0 40 JKAB COC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CC[C@H](C(C)(C)C)C2 709300 LGYFBTBJEMCKKG-ZDUSSCGKSA-N 457.621 5.293 0 40 JKAB CC1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)c(Cl)c2)N3)CC1 866850 DADVXYDZZDZGMA-RDJZCZTQSA-N 461.315 5.722 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)Nc2ccc(F)cc2)cc1 883990 KQSVVPWMBDUNMA-UHFFFAOYSA-N 461.562 5.383 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 885280 LGVUOCXTUVMGSC-UHFFFAOYSA-N 489.572 5.161 0 40 JKAB COc1ccccc1-n1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1Cl 904521 CVZQGHAPTKVHLF-UHFFFAOYSA-N 464.978 5.251 0 40 JKAB COc1cc2cc(CN(C(=O)Nc3ccc(F)cc3)C3CCCCC3)c(=O)[nH]c2cc1OC 1335678 GLLBQBXWYZQLIN-UHFFFAOYSA-N 453.514 5.051 0 40 JKAB Cc1ccc2cc(CN(Cc3cccs3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1C 1378374 XKNPMFGFMCBNEG-UHFFFAOYSA-N 451.979 6.094 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccc(Cl)cc3)[C@H]2c2ccc(OCC)cc2)cc1 1434791 HUBXRIYXPJXFSI-DNQXCXABSA-N 465.933 5.451 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccccc4C)ccc3c2=O)cc1 1772215 FUYMKSNNXNJWLJ-UHFFFAOYSA-N 470.399 6.140 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1 1840081 DKVIDSGXWDIOTK-JXMROGBWSA-N 481.383 6.259 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc2c1CCCCC2 1895927 HSGBDFDQDIDLKP-UHFFFAOYSA-N 486.644 5.182 0 40 JKAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)c1ccc(-c2ccccc2)cc1 2068372 BLAJTOOSKFDNJZ-UHFFFAOYSA-N 495.918 5.847 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C(C)(C)C)C4)c3ccccc3n2)cc1 2085595 NOKBRIFSVAVABL-IBGZPJMESA-N 497.664 6.774 0 40 JKAB COc1ccc([C@H]2CC(=O)c3ccccc3O2)cc1COc1cc(C)c(Cl)cc1C(C)C 2126729 AAJVTGAAJVLESH-AREMUKBSSA-N 450.962 7.066 0 40 JKAB biogenic Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccco2)cc1 2211490 WEUHOZZFJHGSPH-HHHXNRCGSA-N 484.563 6.877 0 40 JKAB Nc1nc(-c2ccc(OCc3c(F)cccc3Cl)cc2O)c(-c2ccccc2)c(C(F)(F)F)n1 2229824 WMSKNVIAQBOXSX-UHFFFAOYSA-N 489.856 6.489 0 40 JKAB biogenic CCc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1 2230128 SLMVHBOKMYEQKS-UHFFFAOYSA-N 459.593 7.226 0 40 JKAB Cc1cc(C)c2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(F)cc3)sc2c1 2339924 VLMTUUQQCAEXNA-QFIPXVFZSA-N 456.498 5.908 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(C)cc2)cc1 2358261 ZWGGXSWRCCZSQZ-UHFFFAOYSA-N 462.550 5.333 0 40 JKAB O=c1c2c3c(sc2n2c(SCc4ccccc4F)nnc2n1-c1ccccc1)CCCC3 2375317 ACWFWWUCWUSRNQ-UHFFFAOYSA-N 462.575 5.405 0 40 JKAB CC(C)CO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1Cl 2386977 QGEZTGDYEZESMN-GOXGLGGOSA-N 491.399 7.446 0 40 JKAB CCn1c(SCC(=O)c2cc3ccccc3oc2=O)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2401893 UVULTZBYINIOIQ-UHFFFAOYSA-N 498.604 5.380 0 40 JKAB O=P(OC1CCCCC1)(OC1CCCCC1)[C@@H](Nc1ccccc1)c1c(Cl)cccc1Cl 2409181 LQFPQWOJYSHODP-RUZDIDTESA-N 496.415 8.996 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c(OC)c1 2447364 SXLBLYFROCRQTM-UHFFFAOYSA-N 480.977 5.336 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 2452596 BAFKOGGVCIVKIV-UHFFFAOYSA-N 464.765 5.507 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nnc2-c2ccccc2)cc1 2452758 LOPZXSFOVHHJFX-UHFFFAOYSA-N 473.602 5.130 0 40 JKAB CC(C)n1c(SCC(=O)Nc2c(F)cccc2F)nc2scc(-c3cccs3)c2c1=O 2635573 DKKDMSLATIVYET-UHFFFAOYSA-N 477.583 5.776 0 40 JKAB Cc1cccc(C)c1NC(=O)CCCSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1 2660622 YEAREFQSEFPPBU-UHFFFAOYSA-N 477.655 6.192 0 40 JKAB CCCSc1oc(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(Br)cc1 2721717 BHPULGAALLLJBB-UHFFFAOYSA-N 452.395 5.747 0 40 JKAB COc1ccc(CN(CCc2c(C)[nH]c3ccc(F)cc23)C(=S)NC(C)(C)C)cc1OC 2722437 KGGASZKINZGUGM-UHFFFAOYSA-N 457.615 5.350 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3sc4cc(C)ccc4c3Cl)c2C(N)=O)C1 2738523 UUYVVUJKKYTHLN-ZDUSSCGKSA-N 475.079 6.817 0 40 JKAB O=S(c1cc(Cl)cc(Br)c1O)c1cc(Cl)cc(Br)c1O 3156571 FZMWYECWLYSGRI-UHFFFAOYSA-N 460.958 5.096 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1nc(N(Cc2ccccc2)Cc2ccccc2)sc1Cl 3192598 CYGBJHAPBHBYRR-UHFFFAOYSA-N 489.449 6.490 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)NCc1ccccc1Cl 3229033 WGUFCORSWSXDCU-UHFFFAOYSA-N 470.381 5.101 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(Br)c1 3238529 QUAPHKFNZJBOTC-UHFFFAOYSA-N 460.412 6.148 0 40 JKAB C[C@H](OC(=O)c1ccccc1C(=O)c1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3276525 KACGCRNTIOQLCB-ZDUSSCGKSA-N 476.743 6.062 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 3280537 LJXWQYSMKZVRQC-UHFFFAOYSA-N 498.595 6.729 0 40 JKAB CCOc1ccc(OCCSc2nnc(-c3cc(-c4cccs4)nc4ccccc34)o2)cc1 3284017 QSZVICUFPMGINA-UHFFFAOYSA-N 475.595 6.583 0 40 JKAB CCOCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O 3286845 YIQAFPCMHVUYCO-UHFFFAOYSA-N 499.942 5.226 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1ccc(-c2ccccc2)cc1 3300627 GTYVHCSHWXFXJO-UHFFFAOYSA-N 485.561 6.054 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N(Cc2ccccc2)C(C)(C)C)nnc1-c1ccncc1 3302906 QPWAGRZRUALSJS-UHFFFAOYSA-N 471.630 5.557 0 40 JKAB COc1ccc(NC(=O)[C@H](Sc2ncnc3sc(C)c(C)c23)c2ccccc2)cc1Cl 3314544 RCJMNFBXEXQFFU-HXUWFJFHSA-N 470.019 6.442 0 40 JKAB CCC[C@@H](C)NC(=O)CSc1nc2sc(CC)c(C)c2c(=O)n1Cc1ccc(C)cc1 3343966 ZCTRAPYNFUQPES-MRXNPFEDSA-N 457.665 5.082 0 40 JKAB CC(C)c1ccc(NC(=O)COc2ccc(F)cc2C(=O)c2cnn(-c3ccccc3)c2)cc1 3361618 HUODUUOVGGPVBY-UHFFFAOYSA-N 457.505 5.383 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 3421497 KDKNUMJPBYRCOC-QGZVFWFLSA-N 490.560 5.175 0 40 JKAB COc1cc(-c2nnc(COc3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)cc(OC)c1OC 3445025 XVJLJQUBIQNDOS-UHFFFAOYSA-N 478.345 5.379 0 40 JKAB Cc1cccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)nc3ccccc3c2=O)c1C 3445589 RBNNHHFSADXPKB-HNNXBMFYSA-N 483.515 5.539 0 40 JKAB CCN(Cc1csc(-c2cc(Br)ccc2OC)n1)C[C@H]1COc2ccccc2O1 3503704 AFQJRGWSBBBUDJ-KRWDZBQOSA-N 475.408 5.243 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1 4122843 QIPGCYDESHCZHY-UHFFFAOYSA-N 453.976 5.752 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3cccc(Cl)c3)cc12 6321963 MTBKKIZNIGXJGP-UHFFFAOYSA-N 451.979 5.791 0 40 JKAB CC[C@@H]1CCCCN1C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 6632064 SXVVVGYHRLCGQG-BZPMIXESSA-N 491.377 5.772 0 40 JKAB COc1ccc(C2=NN(C(=O)C34CC5CC(CC(C5)C3)C4)[C@@H](c3ccc(Br)cc3)C2)cc1 6924922 CWGOIAKGLYNROJ-ZZQKJMNASA-N 493.445 6.352 0 40 JKAB O=C(/N=c1\sc(-c2ccccc2)c(-c2ccccc2)n1CCc1ccccc1)c1ccccc1 8430880 GRUHJUYYRODDFI-KTMFPKCZSA-N 460.602 6.867 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2cc(C)c3cc(Cl)ccc3n2)sc2c1CCCC2 8433147 PENPBGKAPMJHOI-UHFFFAOYSA-N 475.035 6.044 0 40 JKAB CC(C)(C)c1ccc(CSc2nnc(NC(=O)c3ccccc3Br)s2)cc1 8438191 GHBAMARGEHNVLH-UHFFFAOYSA-N 462.438 6.143 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1 8497938 HDCBZCLQWCRLOP-CAZKKTPXSA-N 464.746 5.196 0 40 JKAB Cc1cccc(C)c1OCCn1c([C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21 8587002 OCMMXWCZNWIPCR-QFIPXVFZSA-N 457.549 5.387 0 40 JKAB Cc1ccc(Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(F)c(N4CCCC4)cc32)cc1 8596469 PRSBWRGPRVPLDG-UHFFFAOYSA-N 490.600 5.239 0 40 JKAB CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(O)cc21 8602475 JRVWIILYWSBUMC-XHYUFEOFSA-N 475.633 5.113 0 40 JKAB biogenic,in-vitro CCn1c(SCCCc2nc(-c3cccc(C(F)(F)F)c3)no2)nnc1-c1ccc(OC)cc1 8749103 YWRSPMQKQSWCGY-UHFFFAOYSA-N 489.523 5.767 0 40 JKAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N[C@@H](C)Cc4c[nH]c5ccccc45)c(C)c32)c1C 8765481 LEGFFHZHBXHEPG-HNNXBMFYSA-N 456.542 5.544 0 40 JKAB biogenic CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2cccc(C)c2)c2cc(Br)ccc21 8769395 GYHWCRHMANHGHD-QNGOZBTKSA-N 486.369 5.364 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(OCc2ccccc2)cc1 8832924 DHKFEEUKIZIICW-UHFFFAOYSA-N 479.561 6.201 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1 8833153 YMVAKXIBHCSGOQ-UHFFFAOYSA-N 480.387 5.947 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccccc2Cl)cc1OCCC 8867902 MNHMIEGGZMOKHQ-OAHLLOKOSA-N 459.930 5.374 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3C)CC2=O)c1 8871397 CXJKHWUOFABHMB-OAQYLSRUSA-N 455.558 5.343 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)NC4CCCCC4)nn3)s2)cc1 8875757 FPLNYRCYTLQXMG-UHFFFAOYSA-N 454.621 5.125 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccs4)o3)[C@H](c3ccco3)C2)cc1 8897576 VZBDKQLYCDIXCP-KRWDZBQOSA-N 450.545 5.170 0 40 JKAB C[C@@H](OC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)cc1)C(=O)c1ccccc1 8923866 PBFCRSFCJUQJSF-SDUPLXIBSA-N 481.548 5.188 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(C(C)(C)C)cc(Cl)c2O)c(F)c1F 9142438 NBCNOYDBKGYMQB-UHFFFAOYSA-N 464.868 5.035 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9234618 MJSBKTGUIXMZQS-AHKZPQOWSA-N 462.977 6.770 0 40 JKAB O=C(CSc1nnc(-c2cccc(Br)c2)o1)Nc1ccccc1-c1ccccc1 9255173 LMJKIDFBMZHDEQ-UHFFFAOYSA-N 466.360 5.897 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 9273439 FYVWOXLHBWEHRJ-SQRAXXTESA-N 494.566 5.414 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2C)CC1=O 9292714 XIWNWJWDWCQPTE-NRFANRHFSA-N 455.558 5.343 0 40 JKAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(c2cc(C)ccc2OC)C4)cc1OC 9422556 WNWZKUGRGBJVBV-UHFFFAOYSA-N 459.498 5.151 0 40 JKAB biogenic Cc1ccccc1-n1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1cccnc1 9445043 FGYOBAAUSXSLHI-UHFFFAOYSA-N 483.641 5.211 0 40 JKAB COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccc(C)cc2C)cc1OC 9463020 SSXSYYVSNKMJSP-UHFFFAOYSA-N 456.542 5.318 0 40 JKAB O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nnc(-c2ccncc2)n1C1CC1 9482035 NFCFHDGDUUCBKX-UHFFFAOYSA-N 471.973 5.988 0 40 JKAB CCOc1ccc2ccccc2c1C(=O)Oc1coc(CSc2nc(C)cs2)cc1=O 9739710 JORKIRYXPOBNLU-UHFFFAOYSA-N 453.541 5.468 0 40 JKAB O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCCc1ccccc1)Nc1ccccc1 9805512 OUUMRGNLBRHQFW-HSZRJFAPSA-N 478.017 5.304 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(NC(=O)c3ccccc3F)c2)n1C 9805647 GKHHOKQZTCWLDG-UHFFFAOYSA-N 489.576 5.221 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(Cl)cc1 9856037 YXRMUZUMOXXWJM-UHFFFAOYSA-N 478.907 5.062 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N(C)[C@@H](C)c3nc4ccccc4s3)nnc2N2CCCC2)cc1 9863415 GJLBHTSWMYTFHC-SFHVURJKSA-N 492.674 5.097 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](Sc2nncn2C2CC2)c2ccccc2)sc2c1CC[C@@H](C)C2 10214148 OLBASYBNCSIWEN-QVKFZJNVSA-N 496.658 5.448 0 40 JKAB O=C(Cc1csc(-c2ccc(F)cc2)n1)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 10693499 FQAWEGJKKLTFGG-HSZRJFAPSA-N 455.558 5.921 0 40 JKAB CC(=O)Nc1cc(F)ccc1-c1csc(NC(=O)c2ccccc2OCc2ccc(F)cc2)n1 11057874 NMVVKCHFUNGECS-UHFFFAOYSA-N 479.508 5.878 0 40 JKAB N=C1S[C@@H](Cc2ccccc2Cl)C(=O)N1c1ncc(Cc2cccc(Cl)c2Cl)s1 11690433 JSOJVORUTXOOPJ-INIZCTEOSA-N 482.845 6.320 0 40 JKAB Cc1c(C(=O)NCCc2ccccc2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1 12274516 CWDYGLLBSYBZEC-UHFFFAOYSA-N 457.921 5.010 0 40 JKAB C(=C/c1ccccc1)\CN1CCN(c2nc(CSc3ccccc3)nc3sc4c(c23)CCC4)CC1 12548936 RPPJOGFGBDFIGR-DHZHZOJOSA-N 498.721 6.308 0 40 JKAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)ccc21 12595264 PGGQGMDOCNTZOX-PKTZIBPZSA-N 454.551 5.728 0 40 JKAB CCCCCC[C@H](C)NC(=O)[C@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 12631820 SLTWEJFLRIURIQ-SCWSEQNSSA-N 455.064 6.166 0 40 JKAB CCCCc1ccc(N(C(=O)/C=C/c2ccc(OCC)c(OC)c2)c2nc3ccccc3s2)cc1 12643950 ICXMFTIFSKPJBZ-XDJHFCHBSA-N 486.637 7.424 0 40 JKAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1nnc(-c2cccs2)o1 12786991 JRQITAZOAGJFLF-GFCCVEGCSA-N 459.984 5.810 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1c(-c2c(F)cccc2Cl)noc1C 12817152 AYDAJGURRDMHQC-UHFFFAOYSA-N 452.917 5.517 0 40 JKAB C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1 12902652 UGFVJCFKAGXEIS-SFHVURJKSA-N 452.510 5.068 0 40 JKAB biogenic Cc1cc([C@H]2CCCN2Cn2nc(Cc3cccs3)n(CCc3ccccc3)c2=S)no1 12914077 DQSWVEXXVFQISA-JOCHJYFZSA-N 465.648 5.400 0 40 JKAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cc1csc(-c2ccc(Cl)cc2)n1 12979276 HYWLMFPVEVOFNG-UHFFFAOYSA-N 487.412 5.335 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)o1 13002240 LSNMUODYTOOBDU-NRFANRHFSA-N 459.596 6.017 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccccc4)c4ccccc4n3)[C@@H](c3ccc(OC)cc3)C2)cc1 13027636 UEHFZDVOESFKOI-GDLZYMKVSA-N 486.575 6.670 0 40 JKAB Cc1cc(C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)c(C)n1C[C@@H]1CCCO1 13072423 VBXQCEAUPKXSGV-KRWDZBQOSA-N 480.080 5.889 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccccc1 13115144 RGISCGQSQKGVPY-XMMPIXPASA-N 470.598 5.399 0 40 JKAB COC[C@@H](C)n1c(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nc2ccccc2c1=O 13141067 MUMDUWPMZGQBKE-UZUQRXQVSA-N 477.561 5.215 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13500087 WVQMSPHAHCDTST-RUZDIDTESA-N 488.636 5.449 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCCC1 13500192 GXJYXKONPHWGFJ-SANMLTNESA-N 492.668 5.705 0 40 JKAB COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 13536111 SSEANXOSIDUMBM-NBGIEHNGSA-N 450.922 5.608 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13679364 QWYNPXIRBMUFJT-ZDUSSCGKSA-N 495.350 5.193 0 40 JKAB COc1ccc(NC2(c3nnnn3-c3cccc(C(F)(F)F)c3)CCC(C(C)(C)C)CC2)cc1 13896465 SDCZNMLLOKXJGA-UHFFFAOYSA-N 473.543 6.233 0 40 JKAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)N1CCC(Cc2ccccc2)CC1 14153282 DNPBXRLZXYCONS-HHHXNRCGSA-N 460.599 5.149 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)ccc3O)oc2c1 14270235 BJFOCBIGLPOKCJ-UHFFFAOYSA-N 451.935 5.597 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(-c2cccc(Cl)c2Cl)o1 14272008 OHHAZTGISHARFX-UHFFFAOYSA-N 465.361 7.782 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cccc(Cl)c1N1CCCC1 14273144 PTYMWROSVDQAFJ-VQHVLOKHSA-N 461.776 7.159 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cnc(SC)n3-c3ccc(F)cc3)n2)cc1Cl 14633832 INVAJTRNJQBXSM-UHFFFAOYSA-N 474.970 5.771 0 40 JKAB O=C(Nc1ccc(OCCOc2ccccc2)cc1)c1ccccc1OCCOc1ccccc1 14638829 CXTWBUUZDKPXSU-UHFFFAOYSA-N 469.537 5.855 0 40 JKAB Cc1cc(Nc2ccc(Br)c(C)c2)n2nc(C34CC5CC(CC(C5)C3)C4)nc2n1 16282226 KPEZRDLZAUTJTD-UHFFFAOYSA-N 452.400 5.715 0 40 JKAB CCOc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)ccc1OCc1ccc(Cl)cc1 16689069 IFYPAGAEWFGRAM-PDGJQCAJSA-N 454.054 7.156 0 40 JKAB CCc1cccc(C)c1N(C(=O)Cn1c([C@H](O)c2ccccc2)nc2ccccc21)[C@@H](C)COC 16776812 JTMGAQXFWYWKDQ-RBTNQOKQSA-N 471.601 5.057 0 40 JKAB Cc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4cc(C)c(C)cc4C)cc3)n2)cc1 17042831 OUCPMUXMYZDARM-UHFFFAOYSA-N 487.629 6.307 0 40 JKAB CSc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 19856526 WKQJBFXBVUWKSQ-UHFFFAOYSA-N 461.008 5.204 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2F)Cc2ccc(Cl)cc2)c(C)c1 20013593 APPMXUVXOUNYKH-UHFFFAOYSA-N 492.975 5.373 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccc(C)c(Cl)c2)cc1 20035434 YWETWJHKTUJBSO-AREMUKBSSA-N 499.076 6.056 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccc(Cl)cc2)cc1 20061010 DWOIHTWIBOPGNN-UHFFFAOYSA-N 491.034 5.330 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)c2C)cc1 20105657 LUAHDDARYYYPCE-MUUNZHRXSA-N 484.621 5.932 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20457238 OZBGQBCBIGSAHA-RUZDIDTESA-N 465.062 6.145 0 40 JKAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)cc2)C1 20483204 XZSVLJLCXPCEJM-IBGZPJMESA-N 498.048 5.625 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)nnc2c1-c1cccc2ccccc12 20672817 BOZSZLYDTFKHKP-UHFFFAOYSA-N 455.949 6.029 0 40 JKAB CCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(CC)cc4)CC3)cc2)cc1 21124696 LILSVMZUWMFPHL-UHFFFAOYSA-N 471.601 5.253 0 40 JKAB COc1ccc(C)cc1-c1nc2ccc(Cl)cc2c(-c2ccccc2Cl)c1CC(=O)O 21225049 PKMKCDDKXHFOST-UHFFFAOYSA-N 452.337 6.820 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 21580799 UVOSAEWQCVZSAL-CYBMUJFWSA-N 456.329 5.951 0 40 JKAB CCC(CC)C(=O)Nc1ccccc1SCc1cc(=O)n2c(-c3ccccc3)csc2n1 21888491 MFPHQORKUKUNBF-UHFFFAOYSA-N 463.628 6.090 0 40 JKAB Clc1ccccc1COc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1 22108773 FJUANRXNEFFMCY-UHFFFAOYSA-N 466.010 5.167 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 22278103 AKFYYACJWFAFJJ-UHFFFAOYSA-N 479.385 5.144 0 40 JKAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)c1ccc(C(C)(C)C)cc1 22524766 OVECZMBUGJPTQS-SFHVURJKSA-N 477.070 5.057 0 40 JKAB Cc1sc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)nc1-c1ccccc1 22535974 QNIYTUFKGDCVGY-UHFFFAOYSA-N 454.349 5.287 0 40 JKAB C=Cc1ccc(Cn2nc(-c3cccc(OC)c3)c(Br)c2-c2cccc(OC)c2)cc1 22711313 XYHTYMYBAMMFCF-UHFFFAOYSA-N 475.386 6.688 0 40 JKAB COc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3)nc2c1 22742304 SZQIKVCYLAMLPQ-SDNWHVSQSA-N 484.939 7.377 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(Cc4ccncc4)cc3)o2)cc1Cl 22745962 ZOPNHPRAILJXGB-PKNBQFBNSA-N 488.012 6.421 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3n2)cc1 26124033 NHABRRRJBFOMAO-UHFFFAOYSA-N 463.324 6.548 0 40 JKAB O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCN(C/C=C\c2ccccc2)CC1 26780161 WTTRXYCADONXAX-FLIBITNWSA-N 468.000 6.026 0 40 JKAB NC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 27546908 RLHIIDSSTAEWOC-QHCPKHFHSA-N 450.325 5.172 0 40 JKAB CCCN(c1ccc2sc(C(=O)N(C)Cc3ccccc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209332 YXENWWAXDSXLLD-UHFFFAOYSA-N 492.666 6.087 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 30873440 DHKJRNXZLCAGSV-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB O=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 32126533 OWVOJNOXACUQBY-UHFFFAOYSA-N 499.353 8.467 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)c1 32127258 XAABYJWZLVVHIK-UHFFFAOYSA-N 450.538 7.097 0 40 JKAB COc1cc(/C=C/C(=O)NCc2ccc(OC[C@@H]3CCCO3)cc2)cc(Cl)c1OC(C)C 32930229 KEHHCFDXFBCURO-MAIVGLDJSA-N 459.970 5.023 0 40 JKAB Cc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4cc(C)cc(C)c4)sc3c2)cc1 33019125 GPPSKPNODVYZIF-UHFFFAOYSA-N 476.627 6.596 0 40 JKAB CC(C)n1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc2c(c1)OCCCO2 33087556 FUIHIJGWGVSIGH-UHFFFAOYSA-N 492.523 5.437 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114517 XXIDQRWVZXBGPG-UHFFFAOYSA-N 478.593 5.318 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)nc2c1 33659806 ASDXWZKCCMLPHF-UHFFFAOYSA-N 453.350 7.577 0 40 JKAB O=C(Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccc(Cl)c1 35271036 COMZWXZCKGWOFJ-UHFFFAOYSA-N 478.788 6.026 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(C(C)(C)C)cc2)cc1 36352185 QMYPAXCISJEOPZ-AHWVRZQESA-N 465.424 7.842 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C)cc3C)ccc2Cl)c(C)c1 38753529 UEBBZWPZGVJTDL-LJQANCHMSA-N 471.022 5.865 0 40 JKAB COc1ccc(NC(=O)OC(C)(C)C)c(C(O)c2cc(OC)ccc2NC(=O)OC(C)(C)C)c1 39070559 RXBKONWLMUKIBQ-UHFFFAOYSA-N 474.554 5.480 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccccc1 44886299 QURKTSUFXOBYNI-SANMLTNESA-N 491.012 5.969 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)c(OC)c1 46078801 GLPGHORLFMBFAN-UHFFFAOYSA-N 450.922 5.203 0 40 JKAB O=S(=O)(N[C@H](c1ccccc1)[C@H](NCc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 59121204 LODWKVPWTJFICS-KAYWLYCHSA-N 477.029 5.891 0 40 JKAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C=C12 61997016 OTJIEBRBPKGBEQ-SWXWDQRWSA-N 460.540 5.062 0 40 JKAB biogenic O=S(=O)(CCCc1nc(-c2cccc(C(F)(F)F)c2)no1)Cc1ccc(Cl)c(Cl)c1 62569688 LCXOPDUVCPDVNU-UHFFFAOYSA-N 479.307 5.610 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)NCc4ccccc4Br)nccn3n2)cc1C 67289963 HREZCJDZFBNNQG-UHFFFAOYSA-N 481.419 5.184 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4cc(Cl)cc(Cl)c4)nccn3n2)cc1C 67290027 MBQIOERKOQLMJK-UHFFFAOYSA-N 457.386 6.051 0 40 JKAB COc1ccc2cc([C@H]3CC(c4ccccc4Cl)=NN3C(=O)c3ccccc3)c(Cl)nc2c1 71924233 CITSGZJXTKQIDB-XMMPIXPASA-N 476.363 6.542 0 40 JKAB Cc1c(CCC(=O)N[C@@H](CO)C(C)C)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 80357534 ULRPRXGDLOFEDD-QFIPXVFZSA-N 467.949 5.234 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(=O)O[C@@H]2C[C@]3(C(C)C)CC[C@]2(C)O3)cc1 100941431 YXOIJWVOPLUIGT-VJTSUQJLSA-N 457.592 5.059 0 40 JKAB Cc1ccc(C(=C2[C@@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c2ccc(C)cc2)cc1 100982522 YUEJZPXZJDFDFS-KBJUPQRZSA-N 465.980 6.380 0 40 JKAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 101078128 AHVAHEGIIFNXEB-DSITVLBTSA-N 476.960 5.570 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1 102518677 XHDNGLYUAYLYOQ-YDNHHRFVSA-N 477.560 5.543 0 40 JKAB CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102738165 MHVHYYNMBVRZLE-ZONZVBGPSA-N 486.568 5.234 0 40 JKAB CCCNC(=O)c1ccccc1N/C=C1/C(=O)N(c2ccc(C)cc2C)C(=O)c2ccccc21 102986824 QWRCKEREIMSTQB-HAVVHWLPSA-N 453.542 5.083 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCC(=O)Nc1ccccc1 106705151 GRTXSKYAFBUUSF-IWIPYMOSSA-N 488.565 5.258 0 40 JKAB CC(=O)O[C@@H]([C@H]1C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OC(C)=O)CC[C@H]4[C@@H]3CC[C@@H]2CC1=O)C(F)(F)F 118934738 BCFJZDVCVPIQHL-APFYPCDISA-N 472.544 5.250 0 40 JKAB Cc1cc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)ccc1Br 138876488 UHGJJTORWYVYOW-UHFFFAOYSA-N 475.166 5.405 0 40 JKAB C[C@H](OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 195560037 FXGYCEHJUKBNQH-YCGPWUDHSA-N 488.600 6.231 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccccc2Sc2ccccc2)cc1 222704895 ZKEZTWYCNBANPE-MOHJPFBDSA-N 454.551 6.149 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223129992 YYKCQGJKANJUSX-UXHICEINSA-N 489.591 5.051 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 223226684 XQGHINDCDYTWEJ-MHZLTWQESA-N 474.670 5.313 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223285633 LZNZZUJWRZZXLK-LJQANCHMSA-N 495.516 6.177 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223365390 PXZDBAUSJAKTLK-GDLZYMKVSA-N 464.565 5.152 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1F 223366362 SJPMAIRPEWXNGQ-ATIYNZHBSA-N 476.592 5.068 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(F)cc1 223366723 AVQSWICEAOXRTE-AMGIVPHBSA-N 476.592 5.068 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223400563 PRKPLSCTQUIGBD-DNQXCXABSA-N 455.539 5.213 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 223631171 IENMFWPVVRJKNM-OAQYLSRUSA-N 463.043 5.163 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1 223643164 UKEHABWCCZHZIV-RUZDIDTESA-N 452.639 5.395 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c2ccccc2O1 223755313 HPDLHTWFXGGHIV-DNVCBOLYSA-N 499.460 5.347 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223782155 GQGAZSBQISYXCK-JOCHJYFZSA-N 479.448 5.713 0 40 JKAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 224148345 RSOKCWOCPXBKMW-LJQANCHMSA-N 489.454 5.085 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224296702 UTSQLIOAAASBIP-NRFANRHFSA-N 451.394 5.096 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 224311066 VRVHMGXBPKTMIM-RUZDIDTESA-N 471.041 5.674 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 224396904 YAAWYAOQPZXIBF-NRFANRHFSA-N 467.462 5.728 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1 224581628 VZIBDEDRGOYTHU-QHCPKHFHSA-N 489.454 5.024 0 40 JKAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1C 224633787 XUAWQOJBWKWAPX-KAYWLYCHSA-N 468.626 6.489 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 224639233 KOTFTFTVUKNJFI-VWLOTQADSA-N 452.664 5.137 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 224728324 FMRPUDWOYSMJRO-NRFANRHFSA-N 495.845 5.061 0 40 JKAB Cc1cc(Cl)ccc1N(Cc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1)S(C)(=O)=O 224769916 IEMLYPXQYODPNY-LJQANCHMSA-N 471.022 5.148 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224801600 APKPQFQJQHLBGY-UHFFFAOYSA-N 490.984 5.405 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224835654 LXWAKBAPLPHNLW-SSEXGKCCSA-N 498.667 5.635 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224856343 PYBMOAZPDCUBNX-WUFINQPMSA-N 498.652 5.992 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)Nc3ccc(N4CCCC4)cc3)cc2)S(C)(=O)=O)c1 224933830 ZTWUNOXDHDBHGL-UHFFFAOYSA-N 477.630 5.122 0 40 JKAB COc1ccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224955849 BPGKXIIXAOSJNO-SFHVURJKSA-N 475.054 5.307 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 225093615 GJRQQFAMKPNVOH-IAGOWNOFSA-N 451.394 5.013 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 225120206 SRXBBFIWYMRDPO-SJORKVTESA-N 495.845 5.122 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 225130985 JAWJIIXCUVEIFA-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225158750 YRMUZESPKZLSRG-RTBURBONSA-N 452.982 5.204 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 225255840 JQORZZLLAFIJIN-NRFANRHFSA-N 468.997 5.185 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 225268216 UVBLQTRNXZQVJH-ZWKOTPCHSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 225306498 YTHJZMGSTWNESF-HOTGVXAUSA-N 485.452 5.698 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225311644 SVDWUPVWWWXYSY-ZIAGYGMSSA-N 490.258 6.175 0 40 JKAB Cc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCC(C)CC4)cc3)CCOCC2)cc1 225569388 WFBSIMLHAFYLNP-UHFFFAOYSA-N 450.623 5.183 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1F 225616503 GAORZBHJNNPZFT-SXOMAYOGSA-N 499.615 5.321 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)c1 225627570 UMDSHSQGMQWLJR-RPBOFIJWSA-N 475.662 5.256 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 225692218 WBFDCJNWZSEEKN-INIZCTEOSA-N 485.452 5.555 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 225711915 KVRPSOCZTWKKEE-IBGZPJMESA-N 491.495 5.429 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 248338811 RWNHLTKFBKYDOJ-LXNKZMDTSA-N 488.709 5.177 0 40 JKAB endogenous,in-man C[C@]1([C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](OC(=O)c6ccccc6)CC[C@]5(C)[C@@H]4CC[C@]32C)CCC(=O)O1 253598097 RVZSDYIRDJLCRT-BORCUQRKSA-N 476.657 6.887 0 40 JKAB O=C1O[C@@]2(CCCN(Cc3cccc(OCc4cccnc4)c3)CC2)CN1c1ccc(F)cc1 257217973 DBJKRBJJBYAADU-HHHXNRCGSA-N 461.537 5.181 0 40 JKAB CC(C)c1ccc(CN(Cc2ccccc2)C(=O)COc2c(Br)cccc2C(=O)O)cc1 257220441 DKVRKTQPFUMWCD-UHFFFAOYSA-N 496.401 5.879 0 40 JKAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2ccccc2Br)CC1)N1CCCCC1 257225407 FGBJWFMKRXJGCL-UHFFFAOYSA-N 499.449 5.153 0 40 JKAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc(-c5ccccc5F)no4)C3)o2)c1 257264857 LWGTYPCHJFGEHQ-SFHVURJKSA-N 461.493 5.088 0 40 JKAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCCN4[C@H](C)CCC[C@H]4C)CCOCC3)c2)c1 257292080 QJWZJOGMNFWYFS-CLJLJLNGSA-N 476.705 6.079 0 40 JKAB O=C(CN1CC[C@@]2(C1)CN(c1cccc(Cl)c1)C(=O)O2)Nc1ccccc1-c1ccccc1 257307329 SYFDWZRXUJAMTN-AREMUKBSSA-N 461.949 5.047 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCSCc2ccccc2Cl)cc1 408547290 YKXUNKIPMWKTIZ-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1NC(=O)c1ccc(Cl)cc1 408557092 KXQLPFXNMLDPHJ-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB CCOC(=O)c1c(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)sc2c1CCC2 408577320 YLFKEHNRPJZGPM-XDJHFCHBSA-N 451.975 6.246 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)Nc1c(F)cccc1F 408637287 ZNQZNEIDJWWPAA-UHFFFAOYSA-N 487.311 5.090 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1)Nc1ccc(Oc2ccccc2)cc1 408654118 JOGOHBGLQAWUSM-NRFANRHFSA-N 480.520 5.167 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)c3)C(=O)[C@H]2C1 408676403 DASRBJHYGQSQGR-DQEYMECFSA-N 452.510 5.577 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1cc(-c2ccc(-c3ccccc3)cc2)n(-c2ccccc2)n1 408726747 TXWKHOYPAHIPNG-UHFFFAOYSA-N 484.386 7.765 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1 408731533 LNERFPJUJQAQGS-UHFFFAOYSA-N 464.568 8.217 0 40 JKAB CCCc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccc(OCC)cc1 408827978 NBPVTEWJYWVVQA-UHFFFAOYSA-N 456.611 6.932 0 40 JKAB O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=C1/N=C(c2ccco2)OC1=O 408848746 YDPPOAMUMDTRCC-DWRJGLHPSA-N 464.271 5.005 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 408937076 MIQHCXVPPHWHQG-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)N2 408996652 MALDDUJTSVUOKN-FGUUHEIUSA-N 481.979 7.088 0 40 JKAB CCN1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)N(C)C1=S 409035387 JSDCBNUPJYIIEL-STZFKDTASA-N 481.415 5.601 0 40 JKAB CCOc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409062457 VEPXOPNABBLTBG-UHFFFAOYSA-N 493.412 5.222 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)cc1 409071384 RAVYWZCDVODNSQ-KQWNVCNZSA-N 482.026 6.915 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(I)c1OCc1ccccc1 409109888 NFZDQKJEIMOSHJ-UHFFFAOYSA-N 473.354 6.108 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(CC(=O)NC3CCCCC3)c12 409126543 CGBIYWCJGIUITG-JLPGSUDCSA-N 487.625 5.894 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409139572 BKPMQNNCHQWKDM-DEDYPNTBSA-N 461.967 5.309 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O 409157342 VFTMHOVVHXLVCQ-HMAPJEAMSA-N 480.973 5.957 0 40 JKAB O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)Nc1cc(C(F)(F)F)ccc1Cl 409170274 VARUDRDZMPIUEP-UHFFFAOYSA-N 497.926 5.974 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409170483 VXDUBZZQHPKPBS-UHFFFAOYSA-N 493.460 6.346 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1ccc(F)cc1 409177148 BZTMZFKSPPKZEY-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB Cc1ccc(-c2ccc(OC(=O)c3ccc(COc4ccc(Br)cc4)cc3)cc2)cc1 409179031 PLCRZZQPLZEZQA-UHFFFAOYSA-N 473.366 7.223 0 40 JKAB COc1ccc(-c2s/c(=N\C(=O)c3ccccc3Cl)n(C)c2-c2ccc(OC)cc2)cc1 409199017 MYEAFNNKMFVYNO-RFBIWTDZSA-N 464.974 5.832 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)ccc1Oc1nc(Cl)ncc1F 409262443 DQPFYGUPTLRZMT-UHFFFAOYSA-N 458.902 5.326 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 409318394 WFWCMCCAKHHIQD-NDEPHWFRSA-N 458.627 6.098 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1OCC 409364285 WZKSVMISWJBHKT-HMAPJEAMSA-N 468.575 5.166 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2n[nH]cc2c1)c1ccc2ccccc2c1 621990003 WCLXDVPIXKQXKR-HHHXNRCGSA-N 473.536 5.177 0 40 JKAB CC(C)CN1CCCN(C(=O)CC(C)(C)C)Cc2cc(F)ccc2N(C(=O)c2cccnc2)CCC1 643572640 KOLYRXNRPZKBIH-UHFFFAOYSA-N 496.671 5.384 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@H](c4cccc(-c5ccccc5F)n4)C3)CCOCC2)cc1 2037846449 YMVANFRNCZAHNL-NRFANRHFSA-N 474.576 5.351 0 40 JKAB CC(=O)N(CCc1c(C)[nH]c2ccccc12)[C@H](C(=O)Nc1c(C)cccc1C)c1ccc(Cl)cc1 719067 CRXIHWBEEGWGCG-NDEPHWFRSA-N 488.031 6.518 0 40 JKAB biogenic,in-vitro Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)cc1 906869 UTOFGPNFPWNCLS-UHFFFAOYSA-N 464.978 5.539 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccc(Cl)cc2)cc1 925411 WYHNCGTWADSPAQ-UHFFFAOYSA-N 479.993 5.272 0 40 JKAB CCOC(=O)c1cccc(NC(=O)CSc2nc3ccccc3n2Cc2ccc(OC)cc2)c1 1068871 SVEYUGABKHAJLO-UHFFFAOYSA-N 475.570 5.001 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(Cl)c(Cl)c1 1268920 ACKLGKJNDTVRSH-UHFFFAOYSA-N 460.386 5.270 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1Cl)N(Cc1cccs1)C(=O)c1cccs1 1333507 PVECOUHNJWQTFQ-JOCHJYFZSA-N 473.063 6.296 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1 1336102 GFUJCVCDYMHAGD-VWLOTQADSA-N 464.587 5.310 0 40 JKAB Cc1cccc2c1N(C(=O)c1ccccc1-c1ccccc1)C(C)(C)c1ssc(=S)c1-2 1793102 HSHFEMXEBXXROH-UHFFFAOYSA-N 459.661 8.077 0 40 JKAB CC(C)Sc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 1793494 PWMBZBQGSBGSGS-HXUWFJFHSA-N 452.664 6.299 0 40 JKAB biogenic Cc1ccccc1-n1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCCCCCCCC3 2072917 XDNJJWRUEHFXRR-UHFFFAOYSA-N 456.655 7.642 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)c(C)oc2c1 2097640 WKATXGXTDGZQAS-NPMXOYFQSA-N 483.536 5.752 0 40 JKAB biogenic CCOC(=O)c1ccc(N2C(=O)Cc3cc(OCC)c(OCC)cc3[C@H]2c2ccc(OC)cc2)cc1 2103353 CRDHEFCJGXPHHY-MUUNZHRXSA-N 489.568 5.348 0 40 JKAB biogenic Cc1c(OCC(=O)c2ccc(Cl)cc2)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 2130402 FCUGICVVPVLKDW-UHFFFAOYSA-N 472.880 5.790 0 40 JKAB biogenic C[C@H]1CCCCN1C(=O)c1cc(I)ccc1NC(=O)c1ccccc1Cl 2182478 USOPIJKAFKDVNW-ZDUSSCGKSA-N 482.749 5.212 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2cccc(Br)c2)cc1 2221921 CMZKENZGADQITR-UHFFFAOYSA-N 499.459 5.721 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)Nc4cccc5ccccc45)nc(N)c23)CO1 2240364 PLIAIFSSCZJUEJ-DEOSSOPVSA-N 464.616 5.399 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)N(c4ccccc4)c4ccccc4)nc(N)c23)CO1 2242417 YGXNVJVOLNFZBG-SANMLTNESA-N 490.654 5.972 0 40 JKAB Clc1ccc2c(c1)C1=C([C@@H](c3ccccc3Cl)O2)[C@H](c2cccs2)N2NC=NC2=N1 2250953 FSQMOUOZTXKFPW-LEWJYISDSA-N 453.354 5.859 0 40 JKAB CC(C)c1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 2382923 BBOAOUIQFRWEGW-ZQAUEJBPSA-N 466.430 5.346 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(C(C)C)cc1)N(c1nnc(CC(C)C)s1)C3=O 2403207 LYOJBXABHJVLQP-XMMPIXPASA-N 487.625 6.333 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccccc2)sc1C 2418525 UKFUWENPCOSAQJ-GOSISDBHSA-N 467.344 5.379 0 40 JKAB COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2426086 OMYOXHJHBVKERA-IBGZPJMESA-N 452.919 5.278 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](Sc1nc2ccccc2c(=O)[nH]1)c1ccccc1 2620721 DUSQIPVJHUIHKV-IBGZPJMESA-N 455.461 5.414 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccccc2)c1C 2713449 QLMNZOOUGHLSPG-UHFFFAOYSA-N 469.566 5.539 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1C 2751336 DHIWOUCXBXJHLL-UHFFFAOYSA-N 470.550 5.719 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(Cl)c4)c3N2)cc1 3012655 NGTHQJVSYZFGKT-MSOLQXFVSA-N 469.294 6.411 0 40 JKAB O=C(Nc1ccccc1)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 3168250 ACAKWAQSDGIJJF-CYBMUJFWSA-N 452.194 5.144 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)COc2cccc(Br)c2)c2ccccc21 3292769 CTWJSJCVNBLAAM-UHFFFAOYSA-N 478.342 5.413 0 40 JKAB O=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(C(F)(F)F)ccc1Cl 3305944 DGYQJAWNCJXPHJ-UHFFFAOYSA-N 470.904 5.145 0 40 JKAB O=C(N[C@H](c1ccccc1)c1ccccc1Br)C(c1ccccc1)c1ccccc1 3315044 XYBYTBUSZWJEMJ-AREMUKBSSA-N 456.383 6.487 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(Cl)c1)c1ccc(Cl)s1 3328324 BBVJKHISHOLIKN-UHFFFAOYSA-N 451.360 5.543 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC[C@H](C(C)(C)C)C4)c(C)c1 6023358 ZSQAXQUXQLGZJI-IBGZPJMESA-N 461.627 7.155 0 40 JKAB CCCc1nc2ccc(NC(=O)c3cccc(Cl)c3)cc2c(=O)n1Cc1ccccc1Cl 6510998 DQRBQMTWCNUBMR-UHFFFAOYSA-N 466.368 5.956 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 8382304 UVZUFUGNHDDLRQ-OSPYMRKDSA-N 490.772 9.253 0 40 JKAB biogenic Cc1ccc2nc(-c3c(Cl)nc4ccc(C)cc4c3-c3ccccc3)cc(-c3ccccc3)c2c1 8426062 JYXOLDHQTXXEDC-UHFFFAOYSA-N 471.003 9.054 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(CC)cc2)cc1 8595848 WFJLFBQLTHWGEQ-XMMPIXPASA-N 457.555 5.627 0 40 JKAB Cc1ccc(OCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1Cl 8715504 AZOFHYXCBWNNGB-UHFFFAOYSA-N 497.063 8.339 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccccc1 8741289 YVUBYQOXFFWQPT-UHFFFAOYSA-N 457.942 6.428 0 40 JKAB CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(C)cc2)c2ccccc12 8765679 YJPVPGZKHSDLGA-UHFFFAOYSA-N 453.560 5.376 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccco1 8766962 FUSBYVIDGJLVQD-AWEZNQCLSA-N 460.342 5.176 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2Cl)c(F)c1F 8899338 IMLKYFFYMYQLFH-UHFFFAOYSA-N 478.829 6.582 0 40 JKAB CCOP(=O)(OCC)c1nc(C(c2ccccc2)c2ccccc2)oc1NCc1ccco1 8915176 HGOYPLPWXDWGCF-UHFFFAOYSA-N 466.474 5.951 0 40 JKAB COc1ccc(Cl)c(N2C[C@@H](c3nc4ccccc4n3Cc3cccc(Cl)c3)CC2=O)c1 8915817 OYGXIZVUNXHGKD-KRWDZBQOSA-N 466.368 5.921 0 40 JKAB COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2ccccc2C)c1C 9058355 FEJPMHFMKQCGRZ-UHFFFAOYSA-N 466.603 5.559 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N 9088598 ZDAZBZMMYHXNQX-UHFFFAOYSA-N 483.924 6.540 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3F)nc(SCc3ccc(F)cc3)c1C2 9116365 HCFFMULQHCANBX-UHFFFAOYSA-N 463.509 5.606 0 40 JKAB COc1cc(N[C@@H](C)C(=O)Nc2ccc3ccccc3c2)c(OC)cc1NC(=O)c1ccccc1 9127507 CNFDZNXGUYDSPX-SFHVURJKSA-N 469.541 5.548 0 40 JKAB CN1CCC2(CC1)Oc1c(Cl)cc(Cl)cc1[C@@H]1CC(c3ccc(Oc4ccccc4)cc3)=NN12 9191594 MOWSCCKHJQJWGO-VWLOTQADSA-N 494.422 6.751 0 40 JKAB CC(C)c1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1 9225648 YAAOZYVXSCGWIK-AREMUKBSSA-N 463.002 5.943 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2Cl)cc1 9237080 XWTCRPIINLJVJX-FGZHOGPDSA-N 492.004 5.395 0 40 JKAB CCc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(C)cc2)cc1 9237135 AIKFDAGQPYXOCL-PKTZIBPZSA-N 455.587 5.214 0 40 JKAB Cc1ccc(-c2c([C@@H]3c4ccccc4C(=O)N3CCc3ccccc3)c3ccccc3n2C)cc1 9355492 RSSMNAAQZWHESK-HKBQPEDESA-N 456.589 6.942 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1 9431825 LEUKFLATKOQEAL-UHFFFAOYSA-N 455.008 6.470 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3cnc(SC)n3-c3ccc(F)cc3)n2)c1 9468659 BZCXFSWREUHWDQ-UHFFFAOYSA-N 470.551 5.126 0 40 JKAB CCCCc1nc2ccccc2n1CC(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1 9468662 JCXRHAOGGBLMSA-UHFFFAOYSA-N 456.546 5.279 0 40 JKAB COc1ccc(-n2nc(-c3ccccc3)c3c2N=C(O)C[C@H]3c2cccc(OC)c2OC)cc1 9485873 PQMHFJKVDVFJMO-NRFANRHFSA-N 455.514 5.689 0 40 JKAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1ccccc1C(F)(F)F 9569285 CHKPMTIOZISCKA-UHFFFAOYSA-N 466.506 5.161 0 40 JKAB CCOc1ccc(-c2nc(CSc3nc4sc(C)c(C)c4c(=O)n3C)cs2)cc1OC 9582780 DNDSAIIKQYOOGL-UHFFFAOYSA-N 473.645 5.435 0 40 JKAB COc1ccc2c(c1)c(CC(=O)N(Cc1cccnc1)C1CC1)c(C)n2C(=O)c1ccc(Cl)cc1 9588107 SLZHMMWORXZQPR-UHFFFAOYSA-N 487.987 5.429 0 40 JKAB CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1 9670924 RJFXJJZYNSCYJT-GOSISDBHSA-N 452.352 5.151 0 40 JKAB CCN1CCN(c2ccc(Cl)cc2NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)CC1 9672417 AEQQWXKDUFEEIW-UHFFFAOYSA-N 477.367 5.490 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)Nc1ccnn1C1CCCC1 9672543 XPHXSXNCKSVRQI-UHFFFAOYSA-N 480.544 5.255 0 40 JKAB CO[C@@H](C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@H](OC)c3ccccc3)cc2)cc1)c1ccccc1 9730877 WUJOJBBSXSSJRK-FQLXRVMXSA-N 494.591 5.930 0 40 JKAB C[C@H](Sc1nnc(-c2cccnc2)o1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9794841 NLNPULUSKWBRLZ-IFXJQAMLSA-N 479.949 5.237 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)ccc1OCC(=O)Nc1ccccc1Cl 9795525 FTOWANBQOVRCBQ-RUZDIDTESA-N 477.948 5.095 0 40 JKAB Cc1cc(C)c2nc(NC(=O)CSc3nnc(-c4ccccc4F)n3C3CC3)sc2c1 9797782 SXXFWWOWZVIUNA-UHFFFAOYSA-N 453.568 5.376 0 40 JKAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 10218719 FUKDFNBALVGCFM-UHFFFAOYSA-N 466.584 5.165 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1 10328596 NRVTUUSKRALQBD-UHFFFAOYSA-N 497.831 5.543 0 40 JKAB Cc1cc(C(=O)Nc2ccccc2Oc2ccccc2)ccc1NS(=O)(=O)c1ccccc1 10363648 FWGSQXMJFOEPMH-UHFFFAOYSA-N 458.539 5.840 0 40 JKAB CC(C)n1c(S[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)nc2cc(Cl)ccc2c1=O 10869973 GIOSKRMWIYVBLQ-ZJRYTYELSA-N 460.043 5.196 0 40 JKAB Fc1cc2c(c(CSc3nnc(-c4c[nH]c5ccccc45)o3)c1)O[C@@H](c1ccccc1)OC2 11347784 MHDMPIHCYXHYFU-DEOSSOPVSA-N 459.502 6.257 0 40 JKAB O=C(Nc1ccc(CNC(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1)c1ccco1 11552202 DQYFUTUVTZPBMN-UHFFFAOYSA-N 495.004 5.884 0 40 JKAB CC(C)N(C(=O)Cn1c([C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21)c1ccccc1 12062179 NGSQFTUXNKHTEG-QFIPXVFZSA-N 484.575 5.133 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1 12462624 JLVWIHMMMCNWJO-WUXMJOGZSA-N 463.331 6.226 0 40 JKAB CCCCn1c(Cc2csc(Nc3ccccc3)n2)nnc1SCC(=O)N1[C@H](C)CCC[C@H]1C 12474114 NPLFISUEVXUJOV-RTBURBONSA-N 498.722 5.751 0 40 JKAB COc1ccc(C(=O)N(Cc2cccs2)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1OC 12476959 YFUIBZIPCDYYPT-XMMPIXPASA-N 480.630 5.372 0 40 JKAB CCn1c2ccccc2c2cc([P@](=Nc3ccc(F)cc3)(Oc3ccccc3)C(C)(C)C)ccc21 12492175 GFYGQGSWQXWYIB-DHUJRADRSA-N 484.555 8.904 0 40 JKAB Cc1ccc(N[C@@H](CCSc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)cc1 12635399 WXXNHWNXUHAUTN-VWLOTQADSA-N 457.643 6.697 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1Cl 12690876 GRIKRNPZFPVFKP-ZWKOTPCHSA-N 456.970 5.018 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccccc1C(C)C)CC2 12866357 DNEOCAJPNIHDAU-AREMUKBSSA-N 450.604 5.475 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2Cl)c1OC 13025961 KOHCSRYJJKKQPE-HSZRJFAPSA-N 482.964 5.397 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c1 13059156 UVHBJKGWWHNFSQ-QGZVFWFLSA-N 490.606 5.975 0 40 JKAB Cc1nn(Cc2cccc3ccccc23)c(Cl)c1/C=C(\CCC(=O)O)c1nc2ccccc2s1 13096999 NFERAUJVHNEBNX-XDJHFCHBSA-N 488.012 7.062 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)o2)cc1C 13119890 OBIHGGOUKPYRMK-UHFFFAOYSA-N 493.610 5.512 0 40 JKAB O=C(OCCOc1ccc(Br)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1 13134625 KZIDQBVGFCXMJR-UHFFFAOYSA-N 465.265 6.371 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1[C@@H](C)COC 13135027 PMVMRRUXMIMWPN-BZSNNMDCSA-N 453.608 5.237 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)Sc3nnc(Cc4cccs4)n3C3CCCCC3)o2)cc1 13164657 UVDAKTWIXSQUOA-MRXNPFEDSA-N 481.647 6.348 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499595 LLWVLEBRPBAQBS-AREMUKBSSA-N 486.664 5.738 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(Cc1cccs1)C(=O)c1ccccn1 13502118 JLKCCZQOMYUOEY-QHCPKHFHSA-N 451.567 5.115 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2C)cc1 13502180 DAGVKGXMSAKDBK-MHZLTWQESA-N 484.600 5.185 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(Cl)c2)cc1 13502332 KULLOIDDKSBPMF-RUZDIDTESA-N 477.992 5.581 0 40 JKAB CCC(C)(C)NC(=O)CSc1nc(-c2ccccc2Cl)nc2c1cnn2-c1ccccc1 13561691 DSYVNOYNKIONFM-UHFFFAOYSA-N 466.010 5.533 0 40 JKAB O=C(NCc1cccnc1)c1ccccc1NC(=O)c1ccccc1SCc1ccccc1 13679592 SPMBERQBYMHNCX-UHFFFAOYSA-N 453.567 5.556 0 40 JKAB O=C(Nc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13683542 PAOJOVYKJUBAJV-SFHVURJKSA-N 477.413 5.327 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Br)cc1 13748400 LODGTGWMDUNYSX-NJDAHSKKSA-N 483.749 5.154 0 40 JKAB CC1=C(C)[C@H](NC[C@@H]2CCCO2)N(C[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]32)C1=O 13940050 UKAOSFBZTLJMQZ-OSXRZYMSSA-N 478.721 6.094 0 40 JKAB COc1cccc(Cn2nc(-c3ccc(OC)cc3OC)cc2-c2ccc(OC)cc2OC)c1 13960466 OKVFJYGIMDKZDQ-UHFFFAOYSA-N 460.530 5.308 0 40 JKAB Cc1ccc2nc(NC(=O)c3cccc(C(=O)Nc4nc5ccc(C)cc5s4)n3)sc2c1 13967681 KZKUVGYILHNRKG-UHFFFAOYSA-N 459.556 5.422 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)cc3O)nc2c1 14270208 NLMYKJADQOZWOM-UHFFFAOYSA-N 473.598 6.187 0 40 JKAB C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 14271902 WBFRZHFOBYJLLJ-HXUWFJFHSA-N 459.615 5.771 0 40 JKAB O=C(Nc1cccc(NC(=O)c2cccc3c(Cl)cccc23)c1)c1ccc(Cl)cc1Cl 14273123 GMTNBDZMIARDIR-UHFFFAOYSA-N 469.755 7.305 0 40 JKAB Cc1ccc(-c2nc(S[C@H](C)C(=O)N3CCCc4ccccc43)[nH]c2-c2ccc(C)cc2)cc1 14358504 PARPTVCUBCQDHJ-OAQYLSRUSA-N 467.638 6.821 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1 14404987 CAFYBQFXSJIWQU-UHFFFAOYSA-N 450.498 5.740 0 40 JKAB NC(=O)c1c(NC(=O)CSc2ncnc3cc(-c4ccc(F)cc4)sc23)sc2c1CCCC2 14678355 RGNXHGILMQVPGZ-UHFFFAOYSA-N 498.630 5.267 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C/c1ccccc1OCc1ccc(I)cc1 15305891 GBJHXGPEEWHWHJ-XSFVSMFZSA-N 481.289 5.215 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)Nc1ccc(F)cc1 15783668 CAWFBIMXEDFTTE-GOTSBHOMSA-N 486.572 5.177 0 40 JKAB O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1ccccc1I 15906070 LYGSKVVIQBASES-UHFFFAOYSA-N 462.284 5.468 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(OCC)c(Cl)c2)c1 16637130 SFVCPTZTMVPCEY-UHFFFAOYSA-N 454.379 5.258 0 40 JKAB CCCCCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC 16732652 AOVGIIJDEZCKHT-HSZRJFAPSA-N 474.623 5.256 0 40 JKAB O=C(Cn1nc(CNc2ccc(F)cc2)n(-c2ccccc2)c1=S)c1ccc(Cl)cc1 16768930 AAFOKKYFLJLGKO-UHFFFAOYSA-N 452.942 5.691 0 40 JKAB COC(=O)c1sccc1NC(=O)CSc1nccn2nc(-c3cccc4ccccc34)cc12 16841195 KGHUYMNIOGKEJI-UHFFFAOYSA-N 474.567 5.128 0 40 JKAB CCn1cc(CN(C)C(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)c(C)n1 18194557 SBUITMMAOREXIF-UHFFFAOYSA-N 463.379 5.461 0 40 JKAB Cc1ccc(-n2c(Sc3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)nnc2C2CC2)c(C)c1 18254362 MQCVSUWDEOCCDR-UHFFFAOYSA-N 499.039 7.075 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)ccc1Cl 19933057 UCTGZBNBNSYTPW-QHCPKHFHSA-N 484.961 5.136 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 19938033 HEBUZIUVTCCDGV-UHFFFAOYSA-N 492.519 5.247 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 20234534 PBTYFHNEQMZOKD-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1cc(O[C@H](C)C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc(C)c1Cl 20452305 SEYZOKTXNYTCFG-LJQANCHMSA-N 479.020 6.913 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCC(c2noc3cc(F)ccc23)CC1 20736974 GYURYWWQBKXKRJ-OAQYLSRUSA-N 472.314 5.216 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(OC)cc1 21005695 CGIPKRSLVNRMAH-VWLOTQADSA-N 455.514 5.043 0 40 JKAB Cc1nc(-c2ccc(CCNC(=O)CCc3ncc(-c4ccc(F)cc4F)o3)s2)cs1 21436639 RKUVGCACFYQXGL-UHFFFAOYSA-N 459.543 5.405 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cn(CN2CCN(c3ccccc3F)CC2)c1=S 21540940 XOXGMROGNFBRQC-UHFFFAOYSA-N 493.051 6.556 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c(OC)c1 21595315 KJRUMLYFDOFMPB-UHFFFAOYSA-N 484.002 5.761 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccc(Cl)cc2C)cc1 22277466 TXCFAFYMOPYZHM-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22277521 DTQGVKBNNDMIPF-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccccc2-c2nc(-c3ccccc3)no2)cc(OC)c1OC 22461853 VVJHZODAFCFKBA-BUHFOSPRSA-N 457.486 5.081 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C)c(I)cc2C)cc1Br 22710078 FCQDMKFMIQPRCV-UHFFFAOYSA-N 474.136 5.322 0 40 JKAB O=C(c1ccc(CSc2nc(-c3ccc(F)cc3)cs2)o1)N1CCN(Cc2ccccc2)CC1 23136458 BCRLUKHFPYSISW-UHFFFAOYSA-N 493.629 5.793 0 40 JKAB CC(C)[C@@H](NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1nc2ccccc2[nH]1 25638143 IGXDESPFKOEYJM-LJQANCHMSA-N 479.934 5.360 0 40 JKAB CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1ccccc1-c1ncc(-c2ccccc2F)o1 26128348 UIXPDKIFSWDSEW-UHFFFAOYSA-N 469.516 5.312 0 40 JKAB CC(C)(C)c1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1 26506392 ALPBVEUBJHIUFX-UHFFFAOYSA-N 457.599 6.119 0 40 JKAB COc1ccccc1CSc1nnc(Nc2cc(Cl)ccc2Cl)c(=O)n1-n1cccc1 28535066 SPEBPRQMJNGGND-UHFFFAOYSA-N 474.373 5.103 0 40 JKAB Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)ccc1NC(=O)c1cc2ccccc2o1 32115371 XDFCSLSOGAQGNA-MDWZMJQESA-N 489.984 6.173 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccc(OC)cc3)cc(OCC(=O)Nc3ccccc3OC)c2c1 32985713 ZDYKXRXSZKARES-UHFFFAOYSA-N 486.524 5.113 0 40 JKAB CCCCCCOc1ccc(/C=C2\C(=O)N(c3ccc(C)c(C)c3)C(=O)N=C2O)cc1OC 33498368 UCWDBKPEKIGEBN-QNGOZBTKSA-N 450.535 5.778 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccc(C)cc1 33546257 ZSDBGHZGXJSTPP-UHFFFAOYSA-N 468.553 6.426 0 40 JKAB COc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2ccccc2)cc1OC 33635116 PFZUCAUJFJMPGB-SILNSSARSA-N 494.547 5.534 0 40 JKAB O=C(C[C@H]1CO[C@@H](c2ccc(Br)cc2)N1Cc1ccccc1)NCc1ccccc1 34132203 ALNKTXSULPGNPM-ZCYQVOJMSA-N 465.391 5.055 0 40 JKAB Cc1ccc(NC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)cc1F 35399898 BMBZOEVHFDOPOF-UHFFFAOYSA-N 492.913 5.278 0 40 JKAB Cc1nc2nc(N3c4ccccc4C[C@H]3C)[nH]c(=O)c2c(=S)n1-c1ccc2ccccc2c1 40386945 KKTCQLNJFMHPIU-OAHLLOKOSA-N 451.555 5.383 0 40 JKAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(OCCSc2ccccc2)cc1 44875212 KAADNNLNSOBRSE-UHFFFAOYSA-N 460.643 5.774 0 40 JKAB CCC(CC)NC(=O)[C@H]1CN(C(=O)c2csc(-c3cccc(Cl)c3)n2)c2ccccc2O1 58179774 KDZJBODRBAHYEG-OAQYLSRUSA-N 469.994 5.176 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCc4c(C)cc(C(C)(C)C)cc4C)sc3c2)cc1 59417582 JXCQNUACJJPVNV-UHFFFAOYSA-N 474.695 8.064 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2nc(SCc3ccc(Cl)cc3)sc2c1 59489675 QHYSVUGEKAHGIJ-UHFFFAOYSA-N 487.005 7.196 0 40 JKAB CCCCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 64986203 IPEIWHUDGHPYBS-RUZDIDTESA-N 499.032 5.586 0 40 JKAB O=C(Nc1ccccn1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(F)cc1F 67295071 RJJIOAPUIBEKRX-QLYXXIJNSA-N 456.246 5.353 0 40 JKAB CCCN(C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)[C@H](C)c1ccccc1Br 69640177 JXYIVHLMGSWCFM-FBRRREGBSA-N 483.450 5.701 0 40 JKAB CCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 72214836 CCVFQJJPZCQGQN-NRFANRHFSA-N 459.612 5.067 0 40 JKAB CCOC(=O)[C@H]1[C@H]2NC(=S)N(c3cccc(C)c3C)[C@@]1(C)Oc1c(Cl)cc(Cl)cc12 100029656 HPZYSCSRCJYSQA-FGSXEWAUSA-N 465.402 5.334 0 40 JKAB CN1/C(=C/C[C@H]2CCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21 100074031 DGFWJFGJNVNZFL-RMKXCYGGSA-N 472.096 7.853 0 40 JKAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](c5ccccc5)CC[C@H]4C3=O)c2)cc1 102098944 YCAAKOLDLQEYNF-CYDBCKOSSA-N 495.575 5.497 0 40 JKAB O=C1Nc2ccc(Br)cc2[C@]12Oc1ccc(Cl)cc1[C@@H]1CC(c3ccccc3)=NN12 102910963 CNZXEXKWDVNICG-REWPJTCUSA-N 480.749 5.451 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@@H](c3ccc4c(c3)OCO4)C2=C(O)C1 104171877 NMCJNLNAFSXVLR-LJAQVGFWSA-N 480.564 6.451 0 40 JKAB Cc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)c(C)c1 106811963 CZEAANRSYBNTEZ-UMFSSWHCSA-N 478.017 5.756 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2OCC)C1=O 205691574 RTCKBIZMNXCMLK-SSDVNMTOSA-N 469.603 5.153 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 222590853 ZBBOQSTWMBLECI-QHCPKHFHSA-N 473.375 5.061 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222626827 GAONKCCINFURPM-MHZLTWQESA-N 493.047 5.440 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 222798227 UQJPSEDOKRTORE-NRFANRHFSA-N 451.394 5.013 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 223011758 HSCOESCDOVKPTI-AWEZNQCLSA-N 471.812 5.358 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)ccc2C)c(C)c1 223183926 OYDYJUAJWNVUQG-FQEVSTJZSA-N 462.615 5.392 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 223195906 BQOGJRVXLGLWKR-UHFFFAOYSA-N 494.657 5.031 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc2c(c1)CCC2 223196255 WNCUXLGWHAFUKN-WRHNGFHOSA-N 491.056 6.094 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1 223242624 RUXITQCDXKJKFO-IBGZPJMESA-N 473.853 5.682 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 223264230 VOOUQAVGWWCYFF-AREMUKBSSA-N 463.021 5.357 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccccc1 223400755 JTHIYNBKVAMCBA-BJKOFHAPSA-N 480.420 6.821 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCC3)c2C)cc1 223417885 XLKZFDAPVAHBCM-UIOOFZCWSA-N 460.647 5.796 0 40 JKAB O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223427050 CYYVBGXNVAKLLS-XCZPVHLTSA-N 491.031 5.338 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C(=O)NCc2ccncc2)c2ccccc2)cc1 223565156 ZQFHCRHLAVYCNX-SSEXGKCCSA-N 493.607 5.109 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1 223911737 SKMOXLJWCHDECZ-SVBPBHIXSA-N 484.625 5.983 0 40 JKAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(CSc4ccccc4)cc3)ccc21 223920034 AFLNMTSIWAQMFT-UHFFFAOYSA-N 452.601 5.079 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 224010717 HWYBZVLOYBOEJI-AREMUKBSSA-N 479.020 5.194 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 224018656 WBRBHKSZTOMZTQ-SANMLTNESA-N 478.633 5.225 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl 224121786 SBSBJMMWBFQFKM-CQSZACIVSA-N 483.809 5.116 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COc1ccc(C)cc1 224128721 OKQYJKPMZZMLOU-UHFFFAOYSA-N 473.956 7.281 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)c(Cl)c1 224197550 IQXRFTJSOSPNTJ-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 224210940 UFLRSNGQQRQNSZ-MRXNPFEDSA-N 485.452 5.555 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1C 224261908 GGCZAXSPJBJODC-RPBOFIJWSA-N 493.463 6.973 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 224419956 KHWYNBIXILTLKU-INIZCTEOSA-N 485.452 5.555 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)c1 224528602 ANADVWXKGNUSEE-UIOOFZCWSA-N 460.647 6.191 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 224560302 JAZOOYDTNUAVDH-BJKOFHAPSA-N 495.435 6.365 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(CSc3ccc(C)cc3)c2)cc1 224668089 RGZJHYZESPACGV-UHFFFAOYSA-N 477.626 6.895 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224689346 DWFZNCNTUYXKSJ-RUZDIDTESA-N 471.085 6.150 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224784968 OLNOXOSEDVZZIG-WJOKGBTCSA-N 496.695 6.442 0 40 JKAB Cc1ccccc1CN(C(=O)COc1cccc2ccccc12)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224785648 ZBRKYANSWULYMH-LJAQVGFWSA-N 494.635 5.692 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1-c1ncc(-c2cccc(OC)c2)o1 224904771 YBNCLHVFDJPLLC-UHFFFAOYSA-N 488.496 5.073 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1 224907795 OJFYEROVAIMQQS-FTJBHMTQSA-N 472.589 5.896 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc4sc(C(=O)OC)cc4c3)o2)cc1 224924101 MKLUKOOFKUFSJE-UHFFFAOYSA-N 498.560 6.661 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 224929629 ZRVMMMKMUYFOHH-INIZCTEOSA-N 498.410 5.050 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 224938005 CUFZXALTOUZRGN-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224942048 MFAYHRIKMQWKCT-UHFFFAOYSA-N 498.174 6.786 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 224976897 BRAGXSMLXITHBV-CYBMUJFWSA-N 459.776 5.272 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 225165243 BDOLOSIAKBHMTO-UHFFFAOYSA-N 483.339 5.506 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 225246988 VQYNSZSHKPAHDF-QHCPKHFHSA-N 495.878 6.446 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 225248801 MXEPWNWSXFSLAS-IRXDYDNUSA-N 467.462 5.726 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1 225302311 ZWDITBOQNRDJBA-MHZLTWQESA-N 496.717 5.802 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 225377992 SSFZQLHNPMZVRL-SANMLTNESA-N 478.677 5.662 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 225552737 DZOVSDPNHKEQAY-GBXCKJPGSA-N 475.098 6.243 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225606537 UFCFFRPKZPKNSO-XXBNENTESA-N 459.030 5.366 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225718090 CCXMYWDQZHFFFL-NRFANRHFSA-N 467.462 5.559 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 225747288 VSBJCSWVKQVMTK-BTYIYWSLSA-N 485.839 5.748 0 40 JKAB CC(C)(Cc1ccccc1)NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 225862545 PNJWUVBDQFEVDQ-UHFFFAOYSA-N 490.547 5.038 0 40 JKAB COc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225987358 NANWQDHMKUZAIN-SFHVURJKSA-N 488.101 5.706 0 40 JKAB C[C@H](OC(=O)c1ccccc1SCC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)c1ccc(F)cc1 245228223 KSXKJWWTQCGDDP-FUYTYTCGSA-N 483.605 5.287 0 40 JKAB CC(C)n1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 252478271 AHSMVFNUDKKOOV-UHFFFAOYSA-N 497.418 5.466 0 40 JKAB O=C(c1ccc(Cc2ccccc2F)nc1)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1 257219935 DIXKYUTYGYCWSD-SANMLTNESA-N 455.533 5.758 0 40 JKAB Cc1nc(-c2cccnc2)sc1C(=O)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257289842 QAKJWFKLYOXETG-IBGZPJMESA-N 462.550 5.251 0 40 JKAB Cc1cc(Nc2nccs2)cc([C@@H]2CCN(C(=O)c3n[nH]c4c3C[C@@H](C(C)(C)C)CC4)C2)n1 257308037 TVDWCHYMZISCHN-SJORKVTESA-N 464.639 5.094 0 40 JKAB O=C(O)c1ccc([C@H]2CCCN2C(=O)CCc2ccccc2)nc1COc1ccc(Cl)cc1 257311918 ULPBFMGPPQOCFZ-XMMPIXPASA-N 464.949 5.309 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccc(C(C)C)cc2)O3)cc1 257324915 WQTAUMSMDUDJLR-WJOKGBTCSA-N 485.624 5.711 0 40 JKAB CC[C@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 260915062 CJYPGGLVNJJHFC-HYBUGGRVSA-N 474.667 5.166 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1 408579066 MIRVEZBJRBMHKQ-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB O=C(CSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1)N[C@H]1C[C@H]2CC[C@H]1C2 408583579 VMRDZECCSQMLAX-WHOFXGATSA-N 486.357 5.322 0 40 JKAB Cc1cc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccc(Cl)cc1 408602247 CORHJBFTVVUSIK-UHFFFAOYSA-N 483.804 5.686 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CCCC[C@H]2C1=O 408642732 FCSJOJXZFCBJNI-LVCYWYKZSA-N 487.383 5.187 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408646751 WFLFVFWQYLBJLG-VIFPVBQESA-N 451.659 5.657 0 40 JKAB CCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408652409 IBBXKKBCRQHIDP-PJYWLYPCSA-N 464.348 5.183 0 40 JKAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 408678244 DMOORWAYRHBMFB-FQEVSTJZSA-N 497.375 5.729 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408679068 IBZGOYOJNCWPEQ-JOCHJYFZSA-N 458.967 5.245 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Oc1ccccc1)c1cccc(Cl)c1 408694155 CXACLRIJXPOKBJ-UHFFFAOYSA-N 458.967 5.317 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)O)cc3s2)c(C)c1 408749822 JCLIPMRRULUYOK-QZTJIDSGSA-N 497.642 5.473 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccc5ccccc5c4)c(OC)c3)S2)cc1 408782080 FSLMYMSHPJUCTM-UNDLXJOSSA-N 496.632 6.589 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(O)c(Br)c2)C1=O 408803713 SKJTUJPBXAVMAZ-WENSYSQISA-N 472.428 6.209 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)S1 408827809 UYZUCCSCISEMGU-UHFFFAOYSA-N 490.344 5.723 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 408980822 XZLIWIVUKPZEJS-UHFFFAOYSA-N 481.524 7.358 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1cccc(F)c1 409062464 VGMXJVIAFPIDNW-IWIPYMOSSA-N 479.529 6.053 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)cc2Br)c1 409104715 HOHKIFYICNUJQF-LPYMAVHISA-N 495.348 5.569 0 40 JKAB CCCNC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 409137466 WPKWMGDPRXVDOI-UHFFFAOYSA-N 456.995 5.184 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)c1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O 409179392 MIPKRWGOCDQBAE-UHFFFAOYSA-N 483.523 6.587 0 40 JKAB CCOc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1cccc2ccccc12 409179481 PATFBVMWKOGQPN-UHFFFAOYSA-N 496.832 7.846 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409268630 WVMACNXQOMHABW-LNLJWIGCSA-N 491.404 7.137 0 40 JKAB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1 409363209 UJQGDIKTIAMCSU-UHFFFAOYSA-N 476.216 5.902 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367405 XAKQZVXMLHWMIT-UHFFFAOYSA-N 471.022 5.403 0 40 JKAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c2ccccc21 409372193 PIYMAYSAMDHSHC-JMIUGGIZSA-N 471.941 5.519 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3cccc(OCCCn4cccn4)c3)CC2)c1 585273037 MUXOQTPCWSXLKH-MHZLTWQESA-N 484.040 5.110 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)c1 1083102855 IVUJNHDSZQYAAH-UHFFFAOYSA-N 459.329 5.337 0 40 JKAB Cc1cc(OC[C@]2(O)CCCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc(C)c1Cl 1615136395 ZDLQFZKPEPPHKU-QFIPXVFZSA-N 455.904 5.412 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2nc([C@@H]3CCCN3CC(=O)N3CCc4ccccc43)cs2)cc1 1615189513 XJSQRKYXGRCXLG-DEOSSOPVSA-N 488.657 5.419 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)N(CCO)Cc4ccccc4)ccc3O2)cc1 2037874793 BTVSHVNNELVBRU-WJOKGBTCSA-N 471.641 5.700 0 40 JKAB O=C(COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1)Nc1ccc(F)cc1 637780 HBGXGEGIYOXXQP-HHHXNRCGSA-N 467.500 5.614 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](NC(=O)c2cccc(C)c2)C(C)C)n1CC 687330 NUPGAFQUWYIKND-QHCPKHFHSA-N 493.677 5.335 0 40 JKAB Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1 848997 MMKLJKFHEFBYIC-UHFFFAOYSA-N 465.336 7.066 0 40 JKAB COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)cc1 865688 CVTGSGOHOMDDSE-IRXDYDNUSA-N 464.875 5.135 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1 1101644 NZHQCGSKQDOAIJ-UHFFFAOYSA-N 452.363 5.810 0 40 JKAB CCc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(OC)cc2)cc1 1333078 XUKFULGSCWFGAZ-AREMUKBSSA-N 484.531 5.214 0 40 JKAB Cc1ccc(C(=O)N2CCc3cc(-c4nc(NC(=O)c5ccc6c(c5)OCO6)sc4C)ccc32)cc1 1354640 APLHULMJHQQLSP-UHFFFAOYSA-N 497.576 5.611 0 40 JKAB COc1cc2c(C(=O)N3CCCCC3)c(CSc3ccccc3)n(C)c2cc1Br 1443815 HUGQBPWLJHKKPP-UHFFFAOYSA-N 473.436 5.868 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1cc(C)ccc1C(C)C 1944062 OADLTWCZFRDFIE-UHFFFAOYSA-N 451.588 6.350 0 40 JKAB O=c1cc(-c2ccccc2)c2ccc3c(c2o1)CN(c1ccc(Br)cc1F)CO3 2123417 JGRNDUVQVJDNJT-UHFFFAOYSA-N 452.279 5.718 0 40 JKAB biogenic CSc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)cc4Cl)n12)CCCC3 2226007 JPPAXFZNSWUOPN-UHFFFAOYSA-N 467.472 6.539 0 40 JKAB CC1=CC(C)(C)N(C(=O)c2ccc(Cl)cc2)c2ccc([C@]3(C)CC(C)(C)Nc4ccccc43)cc21 2300664 KEAIGDYIHCAIJN-HKBQPEDESA-N 485.071 8.083 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 2424709 INPDJDIKUOBWOL-UHFFFAOYSA-N 499.353 8.467 0 40 JKAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1Cc1ccco1 2428959 BDDKSRQRUFNUCM-IBGZPJMESA-N 460.700 6.092 0 40 JKAB CCCCCCOC(=O)c1c(N)n(-c2ccc(C(=O)OCCC)cc2)c2nc3ccccc3nc12 2445626 DJHKZYFWCITNDF-UHFFFAOYSA-N 474.561 5.460 0 40 JKAB CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 2446393 QQXBMOQFEYIIRC-UHFFFAOYSA-N 463.994 5.385 0 40 JKAB CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(Cl)s2)c2c[nH]c3ccccc23)cc1 2637619 OSDIYHGBHNRTES-GOSISDBHSA-N 460.024 5.059 0 40 JKAB Fc1ccccc1-c1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1Cc1ccccc1 2662813 AUOPEZJHHAENAV-UHFFFAOYSA-N 477.952 6.128 0 40 JKAB Cc1sc(NC(=O)COc2ccccc2Cl)c(C(N)=O)c1-c1ccc(Cl)cc1Cl 2769361 UNRIOVSWOIOIKE-UHFFFAOYSA-N 469.777 5.800 0 40 JKAB O=C(CSc1nc(NCc2ccc(Cl)cc2)c2ccccc2n1)Nc1ccccc1Cl 2933077 LFMQTOWXUMXMCT-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CN1C(=C(C(=O)Nc2cccc(Cl)c2)C(=O)Nc2cccc(Cl)c2)C(C)(C)c2ccccc21 3195249 LMSMIQRODHAHKP-UHFFFAOYSA-N 480.395 6.252 0 40 JKAB Cc1ccc(Nc2sc(C(=O)c3ccccc3Cl)c(N)c2-c2nc3ccccc3s2)cc1 3223109 ZHOSCTQJXBLMAP-UHFFFAOYSA-N 476.026 7.543 0 40 JKAB CCCCc1ccc(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nnc2-c2ccc(C)cc2)cc1 3228772 YBJNMPVEIZLEMR-UHFFFAOYSA-N 498.696 7.119 0 40 JKAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1c2c(nc3ccccc13)CCCC2 3233266 XXAUNOLGQAQKCN-UHFFFAOYSA-N 466.562 6.100 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)cc1 3256989 JLWXLKAVJLEZPL-LJQANCHMSA-N 470.642 6.795 0 40 JKAB CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 3270478 JVGUBTKJJLIIFO-UHFFFAOYSA-N 484.552 5.125 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4C[C@@H]3C)n2-c2ccc(OC)cc2)cc1 3290412 OJBDDTGAOGKRRB-SFHVURJKSA-N 486.597 5.021 0 40 JKAB O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1cc(Cl)c(Cl)cc1Cl 3307980 SELLIZKYMPICNK-UHFFFAOYSA-N 457.766 5.761 0 40 JKAB CCCCCCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1c[nH]c2ccccc12 3310367 URDWLWTVYWDSQK-UHFFFAOYSA-N 459.040 6.697 0 40 JKAB Cc1ccc(N(CCC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 3341814 HNGQMYIQFKTYPY-UHFFFAOYSA-N 480.483 5.377 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)cc1 3444304 QSSLXOCAFHPMCY-UHFFFAOYSA-N 461.587 5.220 0 40 JKAB CCn1c(SCc2csc(CC(=O)Nc3ccc(C)cc3)n2)nnc1-c1cccs1 3457439 JBGBJNMGPKACSW-UHFFFAOYSA-N 455.634 5.265 0 40 JKAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1 3458824 OIMGAJZDOBRJEE-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4c(Cl)cccc4Cl)C3=O)cc2)c1 3769425 UAAJKZWPTAPCBD-YDZHTSKRSA-N 484.404 7.117 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccccc3CC)cc2c1 6135495 QHIBWHZUQNEJTQ-UHFFFAOYSA-N 489.616 6.028 0 40 JKAB Clc1cccc(NCc2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)c1 6474896 WTKOXCYNYPZYOB-UHFFFAOYSA-N 475.832 7.132 0 40 JKAB O=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Br)cc1 8434772 PEABRZQMSMBRPV-NRFANRHFSA-N 484.191 6.203 0 40 JKAB Cc1ccc(N2N=C(C(=O)c3ccc4ccccc4c3)S[C@@]23SCC(=O)N3c2ccccc2)cc1 8438066 YWDOEVRYGBUKGT-MUUNZHRXSA-N 495.629 6.289 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)cc1C 8752813 WNZHABUVAPTAHR-QHCPKHFHSA-N 480.612 5.615 0 40 JKAB Cc1ccc(C2=NN(C(=S)NCc3ccccc3)[C@@H](c3cc4cccc(C)c4nc3Cl)C2)cc1 8837978 XYGHUKXCCZLUIL-RUZDIDTESA-N 485.056 6.731 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 8861496 ZDKJNCXOBBYCJQ-AREMUKBSSA-N 457.982 7.043 0 40 JKAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(C(C)(C)C)cc2)n2c(nc3ccccc32)N1 8892116 UXVUKBKMLMUEKL-MHZLTWQESA-N 464.613 6.878 0 40 JKAB COc1ccccc1CN1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1cccc(C(F)(F)F)c1 8934350 MGMGZDJSLPZOCE-QGZVFWFLSA-N 485.553 5.576 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(OC)cc3)nnc2-c2cccnc2)cc1 9119310 QYCWRMXWXUFSRX-KRWDZBQOSA-N 460.559 5.100 0 40 JKAB COc1cccc2c1OC1(CCC(c3ccccc3)CC1)N1N=C(c3ccccc3OC(F)F)C[C@H]21 9159942 RUSTVRUXNCAZIA-CECITJQSSA-N 490.550 6.894 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)NC2=S)cc1 9295850 JUFCNDKWCHWKAN-UNOMPAQXSA-N 459.354 5.914 0 40 JKAB COc1cccc(-c2c([C@H]3c4ccccc4C(=O)N3[C@H](C)c3ccccc3)c3ccccc3n2C)c1 9355597 NLZDODUIFREZOP-ROTAYESASA-N 472.588 7.160 0 40 JKAB Brc1ccc2c(c1)[C@H]1CC(c3cccnc3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 9462170 KJBPIWDCISRJNO-XMMPIXPASA-N 489.417 5.380 0 40 JKAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@H](C)CCc1ccccc1 9465212 JNBWTEHDNTVLPO-OLZOCXBDSA-N 456.921 5.020 0 40 JKAB Cc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(CC(=O)c2ccc3ccccc3c2)c2ccccc21 9614503 CDTLZKWYMQDPIY-WJOKGBTCSA-N 463.577 6.279 0 40 JKAB CC(=O)c1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 9618471 OMNHNCXQTJHGEE-UHFFFAOYSA-N 450.495 5.099 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CCN(C(C)=O)C2 9639520 VLNQQPMIEJMLQE-UHFFFAOYSA-N 499.592 5.297 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N[C@@H](c1ccc(F)cc1)c1cccs1 9672616 NZWIVKIGMSPTHE-QFIPXVFZSA-N 464.591 5.343 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3ccc(F)cc3)c(-c3ccc(OC)cc3)[nH]2)cc1 9674241 SAGBSTVXZVENEW-UHFFFAOYSA-N 463.534 5.631 0 40 JKAB O=C(NCCn1cc(SCc2c(F)cccc2Cl)c2ccccc21)c1ccccc1F 9775807 UZSHACNJKGTQOG-UHFFFAOYSA-N 456.945 6.295 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCN(c3ccccc3)CC2)cc1C 9969461 PZRAMMPBIYQULN-UHFFFAOYSA-N 457.599 5.011 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(OC)c(Cl)c4)cc3)nc2c1 10119723 CFIRXNHTWVSPBC-UHFFFAOYSA-N 485.765 6.734 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)cc1 10212502 RKMPLWQEYQKWOJ-UHFFFAOYSA-N 471.586 5.240 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccccc4Oc4ccccc4)cc3C[C@@H]2C)cc1 10327163 AZUQLGZISKZVME-NRFANRHFSA-N 498.604 6.180 0 40 JKAB Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1NS(=O)(=O)c1ccccc1 10362590 HQFSWTMMVIJAHX-UHFFFAOYSA-N 470.594 5.638 0 40 JKAB CCOc1ccc(CC(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)cc1 10589352 LYTXMJWKLRVNOW-UHFFFAOYSA-N 472.766 5.913 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1O 11614336 TYRFDKZVWWHNHJ-NRFANRHFSA-N 490.924 5.520 0 40 JKAB O=c1sc2ccccc2n1Cc1nnc(SC/C=C/c2ccccc2)n1CCc1ccccc1 11758355 UVMSZELICIKEEI-NTEUORMPSA-N 484.650 5.751 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 12194104 RMXLBPVTQCWNGR-PQHLKRTFSA-N 470.613 7.287 0 40 JKAB O=C(c1ccc(F)cc1)[C@H]1C[C@H]1c1ccc([C@@H]2C[C@@H]2C(=O)c2ccc(Br)cc2)cc1 12338533 DQPSWZARSINVRR-ZJZGAYNASA-N 463.346 6.561 0 40 JKAB O=C(NCc1ccccc1)c1ccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 12376473 UAFGQZAFSWDIJP-VINFYQEGSA-N 467.407 5.289 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)ccc2C)cc1 12543017 BVLZXMWRYCQJBF-LFYBBSHMSA-N 491.396 5.763 0 40 JKAB FC(F)Oc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 12561656 BYCNYUQRMKRZTO-GBXCKJPGSA-N 450.441 5.302 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc3sc(C)c(-c4ccc(F)cc4)c3c(=O)[nH]2)c1 12738001 XJZPHLQYCQMMDJ-AWEZNQCLSA-N 481.574 5.421 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccc(Oc3ccccc3)cc2s1 12745128 UHVJMOLCMMPANX-UHFFFAOYSA-N 450.563 7.249 0 40 JKAB COc1ccc(-n2ccnc2SCC(=O)N2CCCC[C@H]2c2nc3ccccc3s2)cc1 12780579 YNHQVIVFKIWTAP-FQEVSTJZSA-N 464.616 5.337 0 40 JKAB CCOc1ccc([C@@H]2CCCN2C(=O)CCc2nc3ccccc3n(-c3ccc(OC)cc3)c2=O)cc1 12792047 RWMOAUSVOXGRBL-MHZLTWQESA-N 497.595 5.089 0 40 JKAB CC1CCN(C(=O)CSc2nc(CCc3ccccc3)nc3sc4c(c23)CCCC4)CC1 13027887 QLSSGQHANPGAGZ-UHFFFAOYSA-N 465.688 5.706 0 40 JKAB O=C(CSc1ncnc2cc(-c3ccc(F)cc3)sc12)Nc1ccccc1C(=O)NC1CC1 13112152 PAPVTBFQPCKUPW-UHFFFAOYSA-N 478.574 5.120 0 40 JKAB COC(=O)[C@](Nc1nc2ccc(Cl)cc2s1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C 13570576 YKJOJACQXFLITD-MRXNPFEDSA-N 488.852 5.836 0 40 JKAB CC[C@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716500 ZRRYABYPVUVWKR-ZVXGGRIQSA-N 494.701 5.955 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc(OC(C)C)cc4)Oc4ccc(Br)cc4[C@H]3C2)o1 13757486 SUEFAZDLIYEWNE-QPPBQGQZSA-N 467.363 6.380 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)c1ccccc1 13894698 RYUMWGKNCADTIY-SANMLTNESA-N 499.408 6.472 0 40 JKAB COc1cc(C(=O)Nc2ccc3nc(C)sc3c2)ccc1OCC(=O)Nc1ccc(F)cc1 14084125 KWAKABWLJCTROU-UHFFFAOYSA-N 465.506 5.022 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)cc2)cc1 14154511 GNSAYCVPOWZYBE-JOCHJYFZSA-N 480.633 7.031 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(Br)c4)cc3n2)cc1 14275766 DZMGHJOQLSEFCQ-UHFFFAOYSA-N 494.418 5.181 0 40 JKAB O=C(O)[C@@H]1C[C@H](c2ccc3ccccc3c2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 14632658 BIHLSQSGROVWLJ-DWACAAAGSA-N 463.533 6.031 0 40 JKAB Cc1cc(I)ccc1NCN1C(=O)S/C(=C/c2ccccc2Cl)C1=O 14922838 JIXLKIYWTQWCPQ-CXUHLZMHSA-N 484.746 5.359 0 40 JKAB O=C(NCCSCc1ccccc1Cl)c1ccc(CSc2ccc(Cl)cc2)cc1 15227637 XSYHOPMQKHCQBS-UHFFFAOYSA-N 462.467 6.949 0 40 JKAB CCC(=O)c1ccc(N[C@H](CC(=O)c2ccc(Br)cc2)c2ccc(O)cc2)cc1 15303727 CMRKYLCBDJYTMW-JOCHJYFZSA-N 452.348 6.174 0 40 JKAB COc1ccc(-c2csc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1OC 15304474 RZTXDFWQZARWIC-UHFFFAOYSA-N 471.626 5.739 0 40 JKAB COc1cn(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(CSc2ccc(C)cc2)cc1=O 15824801 RXLLGPIXKUESIM-UHFFFAOYSA-N 462.493 5.115 0 40 JKAB C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C=C12 15955537 VLZRPLWEPPNQPC-LJPCKXNNSA-N 462.556 5.142 0 40 JKAB biogenic COc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16195640 IRFAEHBZTWHCDC-UHFFFAOYSA-N 489.830 7.048 0 40 JKAB CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccc(F)cc1 16688495 FSUWWZQVVFPITH-UHFFFAOYSA-N 497.408 6.380 0 40 JKAB CCc1ccc(-c2cc3c(SCC(=O)Nc4cc(Cl)ccc4OC)nccn3n2)cc1 16841654 VQCNXQUDQXMFKT-UHFFFAOYSA-N 452.967 5.352 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 16849626 BYNXMXUWRSRFAN-KRWDZBQOSA-N 451.364 5.453 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Br)cc4F)nccn3n2)cc1 17051614 CMRKEXWKTYJVPZ-UHFFFAOYSA-N 471.355 5.337 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3C)c2-c2nc3ccccc3s2)C1 17297215 RUYRHZPAXREOBW-UHFFFAOYSA-N 477.611 6.100 0 40 JKAB Clc1ccc(-n2nnnc2[C@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)cc1 20057998 YLRZZDHERGRQIW-MHZLTWQESA-N 465.988 6.108 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 20108836 YETLFRKYJXFWCR-SANMLTNESA-N 480.630 5.346 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 20112230 FLLFVCUBXNMNRJ-NRFANRHFSA-N 480.630 5.281 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccccc1 20456174 GQSIXBDSDRNJKE-DVECYGJZSA-N 471.022 5.017 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20491418 NVGNBZXDFRHBMX-IBGZPJMESA-N 487.021 5.120 0 40 JKAB C[C@@]12Oc3ccccc3[C@@H](NC(=S)N1c1cccc(F)c1)[C@@H]2C(=O)Nc1ccc(Cl)cc1 20641928 KUKGLWXTURGBNR-LGVFNWMJSA-N 467.953 5.278 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCc3ccc(C(C)C)cc3)c2)cc1 22509223 MLZJJJHILZUTKM-UHFFFAOYSA-N 471.022 5.545 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1C 22537643 STTFUJUCAOHUBL-GOTSBHOMSA-N 478.658 5.461 0 40 JKAB CCCN1CN(c2nc3ccc(OCC)cc3s2)CN(c2nc3ccc(OCC)cc3s2)C1 22741214 WRIAILRDARUCBR-UHFFFAOYSA-N 483.663 5.615 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4Cl)cc3)nc2c1 22818696 HYCLZAYYKNXUHN-AWEZNQCLSA-N 498.435 7.442 0 40 JKAB CC(C)c1ccc(-c2nc(CSc3nnc(NCc4ccc(F)cc4)s3)cs2)cc1 23935039 NQIADADLVLNJOU-UHFFFAOYSA-N 456.637 6.829 0 40 JKAB CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@@H](Nc1ccccc1C(F)(F)F)C(Cl)(Cl)Cl 27024434 VXKWFFYOIFTXMQ-LJWDBELGSA-N 498.587 6.521 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3cc(=O)c4cc(Cl)cc(Cl)c4o3)on2)cc1OC 27795650 NCFSAMJZDAUJJK-UHFFFAOYSA-N 461.257 5.024 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C)cc3C)ccc2C)c(C)c1 30852723 UFUCCAMAVYMXEE-NRFANRHFSA-N 450.604 5.521 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3cccs3)no2)n1-c1cccc(Cl)c1 32668337 SHQLGLONXHMWLD-UHFFFAOYSA-N 452.948 5.443 0 40 JKAB Cn1ccnc1C(=O)c1cc(SCC(=O)NC(c2ccccc2)c2ccccc2)nc2ccccc12 32738701 BWNOORQZMROFCQ-UHFFFAOYSA-N 492.604 5.197 0 40 JKAB CC(C)CNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCc3ccc(Cl)cc3)nc2c1 33076991 YQFYDBMEHFPSMJ-UHFFFAOYSA-N 458.027 5.384 0 40 JKAB O=C(c1cc(-c2ccccc2)n(-c2nc3ccccc3s2)n1)N1CCC(Cc2ccccc2)CC1 33435896 XHOBTTHVHSGIRZ-UHFFFAOYSA-N 478.621 6.244 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(Sc4ccc(Cl)cc4)s3)C2=O)o1 35176533 GFVPPPAJYUCGFI-LICLKQGHSA-N 491.999 6.169 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccc(C)cc3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 35240014 XTDFQEAGDLZAKT-HXUWFJFHSA-N 460.643 7.021 0 40 JKAB COc1cc(OC)cc(-c2n[nH]c(SCC(=O)N3c4ccccc4Sc4ccccc43)n2)c1 35352234 VUFKGNUKDQDIQN-UHFFFAOYSA-N 476.583 5.411 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cc(-c4ccc(OC)cc4)nc4onc(C)c34)n2)cc1 36617384 KCOJTOJYVLOAQK-UHFFFAOYSA-N 472.526 5.591 0 40 JKAB Oc1cc(-c2ccccc2)nc(SCc2nc(-c3ccc(F)c(Br)c3)no2)n1 38654268 INAIEHNGLMQVEH-UHFFFAOYSA-N 459.300 5.093 0 40 JKAB COCc1nn2c(C)c(C(=O)Nc3ccccc3Cl)cnc2c1-c1ccc(Br)cc1 38829801 HRVTZFJMQKJXRL-UHFFFAOYSA-N 485.769 5.519 0 40 JKAB CCN(Cc1ccccc1)C(=O)[C@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1Cc1ccccn1 40146095 GSSQEQKXJGKOPV-IBGZPJMESA-N 492.670 5.047 0 40 JKAB c1ccc(C(c2ccccc2)N(Cc2cccc3cccnc23)Cc2cccc3cccnc23)cc1 40158803 PAEMFDIYDAUXFR-UHFFFAOYSA-N 465.600 7.575 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 40717633 SFZLKWQDHZTGMN-UHFFFAOYSA-N 471.601 5.213 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccc(OCc3ccc(C)cc3)c2)n2ncnc2N1 40916323 PQWONFWKSZWYTB-SANMLTNESA-N 465.557 5.402 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2c(C)noc2-c2ccc(Cl)cc2)cc1F 41097239 OMCJWLYBYJVFER-UHFFFAOYSA-N 488.902 6.980 0 40 JKAB Cc1cc(C)cc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 44792019 MOQBFAGZEQUCJY-UHFFFAOYSA-N 477.413 5.122 0 40 JKAB COc1ccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cc(Cl)ccc4C)c3)cc2)cc1 49421881 NMQQCFDUIWFIJG-UHFFFAOYSA-N 488.975 5.335 0 40 JKAB COC(=O)CN1[C@@H](c2ccccc2Cl)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 49597320 ZLEDESSJKMQSPC-GOTSBHOMSA-N 471.782 5.791 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc1 57487523 OREYIHXQJWEVHD-UHFFFAOYSA-N 453.564 5.441 0 40 JKAB Cc1ccc2nsnc2c1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 59294394 UZXTWPUECATJEX-WEVVVXLNSA-N 489.409 6.093 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc(Br)c1 60254809 LIKKPYHHTRGSFE-MNHALERFSA-N 482.377 5.873 0 40 JKAB CCOc1ccccc1N1CCN(Cn2nc(-c3cccs3)n(Cc3ccccc3)c2=S)CC1 62646934 CPKLOXOGDGGNED-UHFFFAOYSA-N 491.686 5.369 0 40 JKAB Cc1cccc(N2CCN(c3nc4c(-c5cccc(Cl)c5)nnn4c4ccccc34)CC2)c1C 67262713 MQCOFQIAVCWNSR-UHFFFAOYSA-N 468.992 5.541 0 40 JKAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 72100673 VHSDXJSYSXGUDL-HXUWFJFHSA-N 455.510 5.071 0 40 JKAB COc1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCC/C=C/4)cc1O 79192361 VCMBEXOPWDHANP-AFVPNGALSA-N 494.540 5.029 0 40 JKAB CCc1nn2c(c1-c1ccccc1)N[C@H](c1ccc(C)cc1)C[C@@H]2C(=O)NCc1ccccc1 96194543 BGQDIVHRVFOOPT-IZZNHLLZSA-N 450.586 5.835 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(N2C(=O)[C@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)cc1 100394597 VCCDHZOMQAAVQE-BAGYTPMASA-N 458.945 5.666 0 40 JKAB O=C(c1cccs1)[C@H](C(=O)C(F)(F)F)[C@H](Nc1ccc2ccccc2c1)c1ccc(F)cc1 100538433 DSGZHIFRJJOMHW-FGZHOGPDSA-N 471.475 6.824 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1c(F)cc(F)cc1F 101003517 HRDAQGIVPWWFEX-PIYXRGFCSA-N 457.451 5.527 0 40 JKAB Brc1ccc(C2=C[C@@H](c3ccc(Br)cc3)n3c(nc4ccccc43)N2)cc1 101070059 AXJBSQHWIMNUOT-NRFANRHFSA-N 481.191 6.617 0 40 JKAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 101132383 PCHRNFDRVIKOHO-VSKRKVRLSA-N 453.325 5.353 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc12 102148618 VFHZQYVIOFVOIY-HJWJTTGWSA-N 472.010 5.147 0 40 JKAB CC[C@@H](C)c1ccc([C@@H](CC)NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 102572762 JAJAKRKUJBFAGW-RYZMKKRKSA-N 499.497 6.117 0 40 JKAB COc1cc(-c2cs/c(=N/c3ccc(C)cc3)n2N/C=C2\C=Nc3ccccc32)cc(OC)c1OC 102960581 GHDQMAYYGSPQOO-NXAAYZICSA-N 498.608 6.084 0 40 JKAB CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl 107849662 LHNLAZDCKBLBJM-HXUWFJFHSA-N 492.089 5.010 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)cc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222547878 ITPLGYHERAUIDO-NDEPHWFRSA-N 486.656 5.403 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 222575084 UKWSHCNUZWBXPV-RUZDIDTESA-N 482.983 5.024 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 222628102 ZAYSUAMWGGDNQB-UHFFFAOYSA-N 461.270 7.480 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222704072 LAYBRIXHQYRSGG-MUUNZHRXSA-N 491.075 5.912 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 222793804 KXOSKOGPJFTODA-JOCHJYFZSA-N 464.631 5.247 0 40 JKAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 222940204 IZIJFCHRXFWYSW-RTWAWAEBSA-N 474.399 5.872 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)c2C)cc1 222943020 IEFQWRCQSMDPMU-FQEVSTJZSA-N 462.615 5.474 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 223030161 VZWKTMBGRUWPSJ-IRXDYDNUSA-N 467.462 5.559 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 223068435 NHCDEHHCFOHJSJ-FGZHOGPDSA-N 477.048 6.194 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(F)cccc1Cl 223091278 DXEMKKHHINTVJA-JKSUJKDBSA-N 468.997 5.183 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(F)cccc1Cl 223177795 CIPHSXWIHDWAJR-VWLOTQADSA-N 466.984 5.106 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1C 223204370 WEIAVCXSYHVXOO-MOPGFXCFSA-N 491.495 5.323 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)c(Cl)c2)cc1 223217107 JKPGTMQRYQIGQA-KRWDZBQOSA-N 469.006 5.429 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1C(C)C 223308513 RSQJCFSNZZNFSK-NRFANRHFSA-N 486.678 5.491 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 223482017 QCFIZMZJQJNPOA-CUNXSJBXSA-N 477.048 5.746 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)cc1 223629544 GGEPKBOTJFXQCG-VWLOTQADSA-N 483.439 5.621 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3Cl)s2)cc1 223709098 BSESOXRVEPURPE-UHFFFAOYSA-N 499.017 5.528 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 223732253 OWJFEAZBCMXTIO-VWLOTQADSA-N 497.060 5.217 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 223879687 FRCPCRHLRNPMPK-CQSZACIVSA-N 473.853 5.433 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)C 224064320 BLGXOFFIFLIKEL-MUUNZHRXSA-N 486.656 5.664 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1ccc(Cl)c(C)c1 224205308 YDHRETDBQNNSIK-UHFFFAOYSA-N 450.749 6.795 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 224285236 QKFGMEBWSIECBH-RUZDIDTESA-N 482.983 5.024 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(C)c(C)c1 224286649 ZMDAXKNORNHQOM-UIOOFZCWSA-N 482.609 5.453 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)OC)c3)o2)cc1 224355244 TXRGZPNHJNFMTP-IZZNHLLZSA-N 483.593 5.868 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccccc1C 224374138 RGPWWFQYQNQQIC-UHFFFAOYSA-N 463.883 6.897 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 224387800 VVBHQQOCMNOICV-INIZCTEOSA-N 453.435 5.275 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224452083 MCBFBYKGSXQFJK-DNQXCXABSA-N 473.529 5.444 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 224478399 BTJAVNFQLYKWMH-HXUWFJFHSA-N 453.435 5.337 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1COc1ccc(C(C)(C)C)cc1 224522227 OPXOCPXICDOQEM-UHFFFAOYSA-N 471.519 7.233 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccn(C4CCCC4)c3)cc2)cc1 224722386 DDPLFGBFTRHRJB-WDYNHAJCSA-N 494.664 7.276 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224767262 VUHOHDOLWLNRCJ-SANMLTNESA-N 479.020 5.192 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1C 224779649 OTUPQEUNEXTOQU-GDLZYMKVSA-N 484.640 5.381 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224793463 MNHJOADLHABDGM-AREMUKBSSA-N 463.021 5.356 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224810438 SZEJSRJKNWQYDG-MUUNZHRXSA-N 472.629 5.155 0 40 JKAB COc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224904532 OJUDEGKRKWUWOM-QGZVFWFLSA-N 493.431 5.247 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224947637 QRJCUBQVTMLVAG-MUUNZHRXSA-N 490.619 5.458 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(Cl)c2)c1 224966703 QOVKEMLJJOXMOL-DQEYMECFSA-N 491.016 5.720 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 224997410 AXUXTQZVPWIYTG-QFIPXVFZSA-N 452.664 5.219 0 40 JKAB CCc1nc2ccc(NC(=S)NCCCNc3ccnc4cc(Cl)ccc34)cc2s1 225229456 GZIHBFGFWPTTDP-UHFFFAOYSA-N 456.040 5.849 0 40 JKAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)c3c(OC)cccc3OC)cs2)cc1 225250655 VRAPDBUAMJIYHN-DEDYPNTBSA-N 469.588 5.100 0 40 JKAB O=C(C(c1ccccc1)c1ccccc1)N1CCS/C1=C/c1csc(NCc2ccccc2)n1 225255354 LHUPMHDRNRAQDE-XIEYBQDHSA-N 483.662 6.461 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 225314215 PRAXPSHLIMQLHM-QZTJIDSGSA-N 481.489 5.867 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 225314746 YZRRHDFWOFCUMO-MHZLTWQESA-N 474.670 5.644 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1NC(C)=O 225324368 BNPQFJUJQLXDCF-UIOOFZCWSA-N 483.597 5.016 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 225350406 VBNOLNQCXZOQSQ-SJORKVTESA-N 497.488 5.567 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 225515410 OBUHXUSEAHVHNP-MHZLTWQESA-N 460.593 5.233 0 40 JKAB C[C@@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCC3)cc2)C1 225526255 XXJFEKODPGSQIF-NHCUHLMSSA-N 455.042 6.147 0 40 JKAB Cc1ccc(C)c([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1 225791592 PHUDUVWSXGNDCE-KRWDZBQOSA-N 487.046 5.421 0 40 JKAB COc1ccc(C2OCC(C)(C(=O)Nc3ccc(OC(C)C)c(C(F)(F)F)c3)CO2)cc1 225953905 YXRSLOYWRLDENK-UHFFFAOYSA-N 453.457 5.192 0 40 JKAB COC(=O)CCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1 226342320 MUSCJCUCNLAJDP-UHFFFAOYSA-N 452.559 6.094 0 40 JKAB CC1=NN(c2ccc(C)c(C)c2)C(=O)[C@]12[C@@H](c1ccccc1)[C@@]21C(=O)N(c2ccc(C)c(C)c2)N=C1C 248157843 MYLNLLXDVUNJGP-KKIVPZFCSA-N 490.607 5.836 0 40 JKAB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C 254697456 WCGUUGGRBIKTOS-AUQYNOMTSA-N 456.711 7.090 0 40 JKAB endogenous,in-man O=C(c1cccc(Cc2ccccc2F)n1)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257207831 BJMPKGFDLAOUSQ-OAQYLSRUSA-N 473.523 5.549 0 40 JKAB O=C(c1ccnc(Cc2ccc(F)cc2)c1)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257213110 CGFCAAHXNGBUDQ-JOCHJYFZSA-N 473.523 5.549 0 40 JKAB Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4cccc(Nc5ncccn5)c4)C3)n2)c1 257239450 HPHLWKQFQYGJFW-NRFANRHFSA-N 466.545 5.131 0 40 JKAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)c4cccc(Oc5ncccn5)c4)C3)n2)c1 257265368 LYJPEWKQSOTMJG-DEOSSOPVSA-N 464.569 5.583 0 40 JKAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccc(Cl)cc2)C1)N1CCCCC1 257322728 WHCMGXRMYPLMON-SANMLTNESA-N 454.998 5.044 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 408558273 QVSGVQSGBBBGMJ-UHFFFAOYSA-N 460.905 5.176 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cc(C)ccc1OC 408588891 WVHAVYGXOVWQGW-UHFFFAOYSA-N 484.593 5.102 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)Nc1ccc(F)cc1 408643611 AXMFTBKMNXHPHL-UHFFFAOYSA-N 469.299 6.143 0 40 JKAB CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1 408666679 OOPBYNUBJWLAPW-UHFFFAOYSA-N 474.557 5.640 0 40 JKAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408695983 XWWUZFTWONEWSG-UHFFFAOYSA-N 481.426 6.159 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408704340 MHDBPXQLWTVZSN-SANMLTNESA-N 465.018 6.490 0 40 JKAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)N1c2ccccc2Sc2ccccc21 408714364 PFGSGAOEEMNVFU-UHFFFAOYSA-N 470.598 6.889 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)S2)cc1 408789006 HAWNIHIDYOPSKU-IYVASWNSSA-N 490.581 5.165 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CSCc2cccc(Cl)c2)cc1 408920604 JZXJAMHJYXLFRB-UHFFFAOYSA-N 491.034 5.330 0 40 JKAB Cc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1Cl 408972381 BDDCAIBQAQSZRY-RUZDIDTESA-N 450.991 5.717 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccccc4F)c(OCC)c3)C(=O)O2)cc1 409003627 IUFLGSIYWIQXCL-UQQQWYQISA-N 489.543 6.327 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Br)ccc1OCc1cccc(Cl)c1 409111041 ADAKXWUPMXIPOX-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21)NCc1cccs1 409126322 HLBKJVTZWLCEBP-XKZIYDEJSA-N 473.579 5.260 0 40 JKAB Cc1cccc(OCc2nn(CC(=O)N3c4ccccc4Sc4ccccc43)c(=S)o2)c1 409152890 GLRVSYIDDLOBDV-UHFFFAOYSA-N 461.568 5.923 0 40 JKAB COc1cc(Br)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c1OC 409188625 IFACFSDYZQKELD-OVCLIPMQSA-N 454.729 5.361 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)cc(Br)c1OCc1cccc(F)c1 409196447 VQIVQQUKTCGSNW-UHFFFAOYSA-N 495.186 6.550 0 40 JKAB Cc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(C)c(C)c3)s2)cc1 409206259 IVGVKKSPGNNUOX-UHFFFAOYSA-N 454.595 7.004 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1CC 409359126 WAMAVLCHWAFSJT-UHFFFAOYSA-N 476.602 5.468 0 40 JKAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409359831 YJSIXTIROWSOFL-SDNWHVSQSA-N 498.052 5.135 0 40 JKAB COC(=O)c1sc(-c2ccc(Cl)cc2)c2c1NC(=O)C2(c1ccccc1)c1ccccc1 521398855 OROKAHIWWLTUII-UHFFFAOYSA-N 459.954 6.142 0 40 JKAB CCCOc1cc(OC)ccc1-c1ccc(C(=O)O)c(CCc2cc(OC)ccc2OC)n1 585265379 LDIIYLTUGGPYGX-UHFFFAOYSA-N 451.519 5.047 0 40 JKAB Cc1cc(OC[C@]2(O)CCCN(C[C@]3(O)CC[C@@H](c4ccccc4)CC3)C2)cc(C)c1Cl 585287506 NLEKQVJKRDIWNB-RNJDCESWSA-N 458.042 5.251 0 40 JKAB COc1ccc(-c2cccc(C(=O)N3CCOC[C@H](Cc4ccc5ccncc5c4)C3)c2C)cc1 585294314 XHYUBHZTZSQQIE-HSZRJFAPSA-N 466.581 5.550 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)c1ccc2ccccc2n1 643584638 RIOOJHLELVUCIG-DEOSSOPVSA-N 487.644 5.817 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 883234 ONXAIIZPCBZWQO-UHFFFAOYSA-N 457.599 5.634 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)COc1ccc(Br)cc1Br 951513 BUORVPBWCYVZHH-UHFFFAOYSA-N 463.553 5.200 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc5ccccc45)cc3C2=O)c(C)c1 952555 MUHBSWMWWGMIBY-UHFFFAOYSA-N 478.504 5.053 0 40 JKAB COc1cc(NC(=O)COc2cccc(C)c2)c(Cl)cc1NC(=O)c1ccc(Cl)cc1 1021145 DPLQFOKNGMZIJZ-UHFFFAOYSA-N 459.329 5.580 0 40 JKAB CC(=O)N1c2ccccc2N=C(c2ccc(I)cc2)C[C@@H]1c1ccc(F)cc1 1097903 POHAVFFZMLABAZ-HSZRJFAPSA-N 484.312 6.049 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCC(=O)c4ccccc4)n12)C[C@H](C(C)C)OC3 1254930 KNNLZZIZCMRYSN-MRXNPFEDSA-N 470.645 5.133 0 40 JKAB CCOc1cc(NC(=O)c2ccc(Cl)cc2)c(OCC)cc1NC(=O)Nc1cccc(Cl)c1 1324551 MXEXMWRFNJOQCX-UHFFFAOYSA-N 488.371 6.687 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1 1326536 VCGVUMXEKSATID-UHFFFAOYSA-N 457.283 6.300 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)Cc1cccs1 1341452 GHJRJKBNLLXRNQ-XMMPIXPASA-N 471.022 5.756 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)c3cccc(F)c3)cc2c1 1366996 IUHBOQWWYQJJNZ-UHFFFAOYSA-N 458.533 5.259 0 40 JKAB COc1ccccc1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl 1371097 KNPZMWFAAKZYOP-UHFFFAOYSA-N 475.976 6.041 0 40 JKAB Cc1nc2c(cc1NC(=O)c1ccccc1Cl)nc(C)n2Cc1ccc(Br)cc1 1372435 UUJDQWQQCACAKA-UHFFFAOYSA-N 469.770 5.765 0 40 JKAB COc1cc(Br)cc(OC)c1Oc1cc(OC)c(OC)c(OC)c1Br 1761527 RSAPJZJRTJIRKS-UHFFFAOYSA-N 478.133 5.047 0 40 JKAB Cc1cccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)c1C 1768815 NNMKWCIVYVCTAY-UHFFFAOYSA-N 475.661 7.816 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4cccc(C)c4)ccc3c2=O)cc1 1770123 YVZPOZMGXWAJFI-UHFFFAOYSA-N 456.416 6.500 0 40 JKAB Cc1ccccc1-n1c(=O)c2c(n3c(SCCC(C)C)nnc13)-c1ccccc1CC21CCCCC1 1867486 GBNVXRCOIMWABR-UHFFFAOYSA-N 498.696 6.752 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 2073497 HSXXOSFKEDFXIM-UHFFFAOYSA-N 454.957 6.753 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCc1ccc(F)cc1 2084297 ITPLCRZGGMJXPI-JLPGSUDCSA-N 473.544 6.445 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)c2C(N)=O)C1 2086406 QVYUGUVBGBSRTE-OAHLLOKOSA-N 490.028 6.483 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4c(C)c(OCc5c(F)cccc5F)ccc34)c(=O)oc12 2119805 HKHNZNRHENXJSK-UHFFFAOYSA-N 476.431 5.741 0 40 JKAB biogenic O=c1/c(=C\c2ccccc2)sc2n1[C@H](c1ccc(Cl)cc1Cl)C1=C(N=2)c2ccccc2CC1 2180930 FCRSRHCJFHJTLC-AQIZGWBQSA-N 489.427 5.626 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3ccccc3)sc2c1 2196108 NIXNEZHAMXHZES-QFIPXVFZSA-N 454.507 5.470 0 40 JKAB CCCc1nc2oc3c(NCCc4ccc(OC)c(OC)c4)ncnc3c2c2c1COC(C)(C)C2 2242353 ROFCKOSYQWUCMA-UHFFFAOYSA-N 476.577 5.247 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@@H]3c2ccccc2F)cc1 2256193 MWHRAHCAOXCFFC-DNQXCXABSA-N 460.896 5.292 0 40 JKAB CC[C@@H](C)C(=O)N1c2ccccc2[C@H](N(C(=O)COc2ccccc2)c2ccccc2)C[C@@H]1C 2281600 STCHVDZRUSRENI-UMTXDNHDSA-N 456.586 6.011 0 40 JKAB CCCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC[C@H]4C 2292234 CJEYVIZBGAJIDI-MRXNPFEDSA-N 452.649 6.207 0 40 JKAB O=c1oc(-c2ccc(Oc3ccc(-c4nc5ccccc5c(=O)o4)cc3)cc2)nc2ccccc12 2312977 RFFHEKLZGSOVHO-UHFFFAOYSA-N 460.445 5.816 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccccc1Cl 2446556 HPBKQPASIYJWTA-UHFFFAOYSA-N 451.379 5.320 0 40 JKAB Cc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)c1C 3012285 DTBWFPGQGOYLAD-UZLBHIALSA-N 458.440 5.141 0 40 JKAB Cn1nc(-c2ccccc2)c(COC(=O)c2ccc(Cl)c(Cl)c2)c1Sc1ccccc1 3048589 AUUVKRTVKNSDKK-UHFFFAOYSA-N 469.393 6.902 0 40 JKAB Cc1c(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc2n1Cc1ccc(C(F)(F)F)cc1 3105921 LZNMZFBBIWJLJY-UHFFFAOYSA-N 468.828 7.751 0 40 JKAB Cc1ccc(NC(=S)N[C@@H](NC(=O)CCc2ccccc2)C(Cl)(Cl)Cl)c(C)c1 3137264 XAZHMLDAHPPAPA-GOSISDBHSA-N 458.842 5.035 0 40 JKAB COc1ccc(NC(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)c(OC)c1 3217201 QNYXZWCJSLPQKO-UHFFFAOYSA-N 474.513 5.197 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc2-c2ccccc2)cc1 3314739 GWTWSUAJAIPZNV-UHFFFAOYSA-N 458.587 5.797 0 40 JKAB Cc1ccc(C)c(-n2c(COc3ccc(Cl)cc3Cl)nnc2S[C@H](C)C(=O)NC2CC2)c1 3363538 NMHFKESFZPEAFI-OAHLLOKOSA-N 491.444 5.529 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccs3)o2)c(C)n1C[C@@H]1COc2ccccc2O1 3422100 QXHVCQZWLHYGIE-MRXNPFEDSA-N 467.572 5.031 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(F)cc2)nc1C 3655736 XYWJHRJRXIGRMB-HXUWFJFHSA-N 492.528 5.240 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(Sc3nc4ccccc4s3)n2)cc1 3671370 ZSVBQVHVRVJOHQ-UHFFFAOYSA-N 456.600 6.737 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(Cl)c3)o1)Nc1ccccc1-2 3772536 KRMCKRZEHNVXCP-DEOSSOPVSA-N 493.032 7.628 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2-c2ccccc2)c1 6442699 KMUKKZZAORIAKP-UHFFFAOYSA-N 472.570 5.088 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 6632035 YWCFUKZJVLUGNH-CVEARBPZSA-N 459.537 6.795 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3ccc(CC)cc23)cc1 6844238 VQMDOFFALSGKCT-UHFFFAOYSA-N 489.572 5.906 0 40 JKAB C=CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C 8382415 GCBRMQBKDTZVIT-CIUJHBORSA-N 472.666 5.855 0 40 JKAB biogenic,in-vitro Cc1ccc(C2=NN(c3nc(-c4ccc5ccccc5c4)cs3)[C@H](c3ccc(Cl)cc3)C2)cc1 8405281 ISNGBGGAPQKYKW-NDEPHWFRSA-N 480.036 8.281 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 8456218 OTJABGLNFNSTKM-VAPSRWTKSA-N 491.565 5.076 0 40 JKAB COC(=O)c1c(NC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)sc2c1CCCC2 8613745 NGRFJEWNNWZRGA-UHFFFAOYSA-N 488.034 5.710 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(NC3CCCCC3)s2)cc1 8723403 KUASGEIFMMBFLS-UHFFFAOYSA-N 497.646 5.274 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1Cl 8741220 LNSBDTGRZDYGSX-VWTDEBJMSA-N 498.431 7.131 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCc2ccccc2)CN1c1ccc(Br)cc1 8753026 IOARGBHTNYCPGL-LJQANCHMSA-N 460.375 5.562 0 40 JKAB COc1cc(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc(OC)c1OC 8878814 GTHWNPDOUCDWNJ-UHFFFAOYSA-N 488.462 5.165 0 40 JKAB CCOC(=O)c1ccc(-c2ccc([C@H]3N=C(O)c4c(sc5c4CC[C@H](C(C)(C)CC)C5)N3)o2)cc1 8920812 PZMZCSGPLRTFGR-UUOWRZLLSA-N 492.641 7.155 0 40 JKAB CNC(=O)c1cccc(NC(=O)c2cc3c(C)nn(-c4cccc(C(F)(F)F)c4)c3s2)c1 9053902 POXUJXKUUNDSGO-UHFFFAOYSA-N 458.465 5.026 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(CNc2cc(Cl)ccc2Cl)n1C 9059131 CUQJPVOLLAOVDS-AWEZNQCLSA-N 464.422 5.470 0 40 JKAB CC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Sc4ccccc4)cc3)=NN12 9108921 BDVQRSZNMVOHME-SANMLTNESA-N 469.610 5.720 0 40 JKAB CCn1c(NCc2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)nc2ccccc21 9113529 JTUIZTQKXZWDEI-SSEXGKCCSA-N 471.608 7.024 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2C2CCCCC2)c1 9223578 HLPSKSHTJDTFOU-UHFFFAOYSA-N 495.649 5.527 0 40 JKAB CCc1ccc(NCc2cc3cc(OC)c(OC)cc3n(CC(=O)Nc3ccccc3C)c2=O)cc1 9228332 CLKRJVOGOYNHKM-UHFFFAOYSA-N 485.584 5.140 0 40 JKAB CCC1=NN(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccc(OC)cc2)c2ccccc21 9290724 RNTZNVGBFQWFRO-SANMLTNESA-N 456.571 5.596 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2cccc(C)c2)cc1 9309094 XXWIXCHLURBIRW-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB O=C(Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1)c1ccc(Cl)cc1Cl 9366783 MTSQJWYRHRQRED-UHFFFAOYSA-N 464.321 6.408 0 40 JKAB c1ccc2sc(-c3c(Nc4nc5cc6c(cc5s4)OCO6)sc4c3CCCC4)nc2c1 9381972 XLWOMBJDLUUFAV-UHFFFAOYSA-N 463.609 6.986 0 40 JKAB COc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2ccccc2Cl)cc1 9390757 HFJRVUCZEBWZDG-UHFFFAOYSA-N 482.968 5.291 0 40 JKAB FC(F)(F)c1cccc(NC(=S)N2CCn3cccc3[C@@H]2c2ccc(Cl)cc2Cl)c1 9391145 PVLOHYVRMCTHSJ-IBGZPJMESA-N 470.347 6.616 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cccc(F)c1 9443717 QITCPERQSJNHAO-UHFFFAOYSA-N 460.550 5.446 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1c(Cl)cccc1Cl 9536347 LSFIRGFBCTUJDW-OAHLLOKOSA-N 481.380 5.301 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)cc1Cl 9750021 YBVACWNKCUBFNX-UHFFFAOYSA-N 496.013 5.945 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc(C3CC3)n2Cc2ccccc2)c2ccccc2)cc1 9821353 PZWIHCKNPBOLHV-XMMPIXPASA-N 454.599 5.984 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1 9834209 AQPNACLMSXBNBT-UHFFFAOYSA-N 471.538 5.261 0 40 JKAB O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccc(F)cc1)Nc1ccc(Cl)cc1 9934168 CKMXMQHEXOOZMC-NRFANRHFSA-N 486.330 5.499 0 40 JKAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1 9960580 OWZWKMDEKPBQIO-IAGOWNOFSA-N 479.627 5.262 0 40 JKAB CC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3Cl)nc2c1 10003040 WTYMWIBEEOHFOA-UHFFFAOYSA-N 493.972 6.127 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 10041061 BKCORQVOKUZMOF-ODLFYWEKSA-N 491.883 5.031 0 40 JKAB COc1cc(C(=O)N(C)Cc2ccccc2N2CCCCC2)ccc1OCc1c(C)noc1C 10898915 BKLSGNKPHQQTJE-UHFFFAOYSA-N 463.578 5.142 0 40 JKAB CCC[C@@H](NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1 11065435 ZDXGPZSYXRYDCH-HXUWFJFHSA-N 471.026 5.595 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccc(OC)cc3)C2)cc1 11852694 GOLJCQUDZNWFKF-LJQANCHMSA-N 455.308 5.051 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(CC(C)C)CC(C)C)CC2=O)cc1 12062160 WETJXFIZBMPUOC-HSZRJFAPSA-N 474.649 5.260 0 40 JKAB Cc1nn(Cc2cccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)c(C)c1Br 12372201 IESDHXJVDLGJNJ-UHFFFAOYSA-N 481.438 5.549 0 40 JKAB COc1ccc2nc(C)cc(Nc3ccc(Sc4nc5ccccc5s4)c(Cl)c3)c2c1 12445684 YCMWNEHRUFFPKP-UHFFFAOYSA-N 464.015 7.710 0 40 JKAB O=C(COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)Nc1ccccc1Sc1ccccc1 12528838 ZCYXFJVGEITUGX-NRFANRHFSA-N 463.555 5.191 0 40 JKAB c1ccc(C2=NN(c3ccccc3)[C@@H](c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)C2)cc1 12558303 DHZGQZCFSGHNTN-GDLZYMKVSA-N 480.571 7.641 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1ccc(Br)cc1 12568753 LSBMPOFMRYCBEP-JTQLQIEISA-N 482.201 5.116 0 40 JKAB Cc1cc(SCC(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)c(C)cc1Br 12571299 RZNIDONKKPBVMC-UHFFFAOYSA-N 490.463 5.183 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc(F)cc1 12579106 WDVXYCVNBYUZIB-UHFFFAOYSA-N 498.388 5.060 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1c(Cl)cccc1Cl 12619200 FOHSBBVZKQFBFT-UHFFFAOYSA-N 484.261 5.946 0 40 JKAB C[C@@H](Sc1ncnc2cc(-c3ccc(F)cc3)sc12)C(=O)Nc1ccc(N2CCOCC2)cc1 12696222 KIMQJEHMWJJGPG-MRXNPFEDSA-N 494.617 5.453 0 40 JKAB CC1(C)Oc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2N(Cc2ccc(F)cc2)C1=O 12875714 DLAVWVLKCYSHKZ-UHFFFAOYSA-N 456.876 5.575 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1c(C)cccc1C(C)C)CC2 12988932 HAMWIMLTFXKUBK-HHHXNRCGSA-N 464.631 5.783 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc(C)cc(C)c2)cc1OC 13026436 HKBMTJKPAWVINT-AREMUKBSSA-N 476.573 5.361 0 40 JKAB C[C@H]1CCCN(C(=O)CSc2nc(CCc3ccccc3)nc3sc4c(c23)CCCC4)C1 13027869 IWEGDWHCQIHWPT-SFHVURJKSA-N 465.688 5.706 0 40 JKAB CC1=CC(C)(C)N(C(=O)CSc2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cn2)c2cc(C)ccc21 13086550 CRQHFPWTCBHGII-UHFFFAOYSA-N 482.653 6.871 0 40 JKAB COc1ccccc1NC(=O)c1cc(SCC(=O)N2CCc3ccccc32)nc2ccccc12 13129653 MSSVMSZVXUFDEU-UHFFFAOYSA-N 469.566 5.177 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1C1CCCCC1 13426556 PFKLFQZEGNKVBS-UHFFFAOYSA-N 457.987 5.238 0 40 JKAB CCc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc3c(c2)OCO3)cc1 13502386 FZVWIDIWRPHCGH-HHHXNRCGSA-N 485.584 5.210 0 40 JKAB Cn1c(SC(=O)Cc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 13601484 UMHKEFBEKROGFD-UHFFFAOYSA-N 465.018 5.720 0 40 JKAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccccc1C(=O)N1CCCCCC1 13679790 YFIVXLRAMKEQPX-UHFFFAOYSA-N 491.613 5.064 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccc(F)cc2)C[C@H](c2ccccc2)N3)cc1 13769953 RZOWXLKGJXECKH-XDKDIUNFSA-N 469.520 5.224 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OCc1ccc(Cl)cc1 13925176 TWZWMAZHAKANCG-NDENLUEZSA-N 454.309 5.926 0 40 JKAB Cc1ccccc1CSCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 14154892 IWSKYOMTCCETBT-UHFFFAOYSA-N 482.671 5.384 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nc(COc4ccccc4C)n[nH]3)[C@H](c3ccco3)C2)cc1 14157946 WXEFZYRHXDVYGA-NRFANRHFSA-N 487.585 5.064 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1ccccc1OCc1ccc(F)cc1 14200082 VPAXPWSEWQOKJD-UHFFFAOYSA-N 451.523 5.569 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)C(c1ccccc1)c1ccccc1 14273202 IHZZWSJVBKYERV-UHFFFAOYSA-N 465.936 6.884 0 40 JKAB COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c(OC)c1 14274976 BCRKPCTXUZIWJO-VMPITWQZSA-N 477.369 5.797 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc3oc(C(=O)c4cc(OC)ccc4OC)c(C)c3c2)c1 15729537 ARAFHBZTJPFBBS-UHFFFAOYSA-N 475.497 5.259 0 40 JKAB biogenic CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1cc(C)ccc1C 15783725 IHBPPRHZJAZHKH-ZEQRLZLVSA-N 482.609 5.785 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c1 15987078 VJAMTQMVHTZYTL-HXUWFJFHSA-N 482.606 5.226 0 40 JKAB CSCC[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1 16001588 CSQFSDUFLPSIJT-CQSZACIVSA-N 464.440 5.988 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccccc12 16033856 PIDIKGQVSUCSGW-ONJIFJTESA-N 460.986 5.159 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nc3ccccc3c(=O)n2NC(=O)c2ccc(Cl)cc2)c1 16291148 NMQKMZQFIPWLLK-UHFFFAOYSA-N 461.949 5.445 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1 16807868 YJSVDRXPBZUWLT-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB S=C1SCN(c2ccc(Br)cc2)CN1c1ccc2[nH]c(=S)sc2c1 17125676 WZQDZVXOMLMMFX-UHFFFAOYSA-N 454.465 5.981 0 40 JKAB CC1=CC(C)(C)Nc2ccc(OC(=O)/C=C(C)\C=C/C=C(C)\C=C/C3=C(C)CCCC3(C)C)cc21 17142381 CQVUCZWJJURYFZ-MRWZOIPKSA-N 471.685 8.731 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(C)c(Cl)c2)cc1 20236491 VXLJUEXPUKQIRV-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 20456649 VYGKCSQFVJLXBT-HHHXNRCGSA-N 470.594 5.624 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c(Cl)c1 20460922 CFBYDYDFFQZLCB-RUZDIDTESA-N 495.000 5.543 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3n2)cc1 20610315 BZVQZQDFHIODTC-UHFFFAOYSA-N 495.377 5.378 0 40 JKAB Nc1nc(N2CCCCC2)nc2nc3c(c(-c4ccc(OCc5ccccc5)cc4)c12)C(=O)CCC3 20673575 YKKWJKHWVFWUFB-UHFFFAOYSA-N 479.584 5.362 0 40 JKAB Cc1ccc(CN(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22535728 MKERJXTTYWDVLT-XMMPIXPASA-N 478.658 5.297 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1C 22537370 MKHFBPYVKDPIJA-FQEVSTJZSA-N 484.593 5.116 0 40 JKAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc([C@@H](C)CC)cc4)cc3n2)cc1 22565495 GXXZTRYIYVIRJV-SFHVURJKSA-N 458.562 5.659 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1C 22572610 XTAHZWJGAFFUIN-UHFFFAOYSA-N 463.584 5.416 0 40 JKAB CCN(CC)c1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c(C)c1 22706355 IJSLXWBHORIZHS-UHFFFAOYSA-N 470.436 5.884 0 40 JKAB CCc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)ccc3o2)cc1 22740241 VYXWSXGSMHGKEQ-NTCAYCPXSA-N 482.967 7.931 0 40 JKAB C[C@@H](NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(-n2ccnc2)cc1 23563786 AUGQSLOZEDZBOO-OAHLLOKOSA-N 477.918 5.033 0 40 JKAB C[C@@H](c1nn(CN(C)Cc2ccc(C(F)(F)F)cc2)c(=S)n1-c1ccc(F)cc1)N(C)C 23845252 QQFHSXWJKHDHSK-HNNXBMFYSA-N 467.536 5.273 0 40 JKAB Nc1nc(-c2ccc(OCc3ccccc3)cc2O)c(Oc2ccccc2F)c(C(F)(F)F)n1 26571809 PPNJIQGWLLWIRC-UHFFFAOYSA-N 471.410 5.961 0 40 JKAB CC(=O)Nc1ccc(N[C@@H](c2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 26770774 PLLHMWIKNINYOH-SANMLTNESA-N 469.610 6.777 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccc(C)cc3)N(c3ccccc3C)C2=O)cc1 27525705 ZZIYCAKLAYRCEW-XQNSMLJCSA-N 471.582 5.428 0 40 JKAB O=C1CN(C(=O)c2cc(Br)ccc2Cl)[C@@H](c2ccccc2)c2ccc(Cl)cc2N1 28048033 UJMMEJRAZAXPBW-NRFANRHFSA-N 490.184 5.940 0 40 JKAB COc1ccc(OC)c(-c2csc(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccs3)n2)c1 28061418 QPVPQUQZUIJXFF-OAQYLSRUSA-N 465.575 6.384 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccccc1C 32925246 ZFIUYFGNBAILDP-AREMUKBSSA-N 453.973 6.870 0 40 JKAB COc1ccc(Cn2c(SCc3coc(-c4ccccc4)n3)nc3ccccc3c2=O)cc1 32954496 UZWQRQADXGAIEW-UHFFFAOYSA-N 455.539 5.401 0 40 JKAB Cc1cc(S[C@@H](C)C(=O)Nc2ccccc2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12 33087741 FAIAABRUFJIYKV-IBGZPJMESA-N 483.659 5.083 0 40 JKAB Cc1cccc(NC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c1 35399895 OOZDXFSGDHQRSA-UHFFFAOYSA-N 474.923 5.139 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2cn3cc(C)ccc3n2)cc1 39593095 PMIIEZFUKGFCRH-UHFFFAOYSA-N 455.587 5.505 0 40 JKAB C[C@H](NC(=O)C1CCN(c2ncccc2-c2nc(-c3cccc(F)c3)no2)CC1)c1ccccc1 49006520 GIYJKDFBQXUBQL-SFHVURJKSA-N 471.536 5.032 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)c1 57489317 YEYXJDAHWXAEQB-UHFFFAOYSA-N 457.527 5.019 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)cc1C 57489361 GNWUPPIEEGAGDT-UHFFFAOYSA-N 457.527 5.073 0 40 JKAB CC(C)(C)c1ccc2c(c1)N(Cc1nc(-c3ccc(OCc4ccccc4)cc3)no1)C(=O)CO2 64999119 FAEKCTUOWUVNNT-UHFFFAOYSA-N 469.541 5.539 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2c(-c3ccccc3)c[nH]c2c1=O 67239961 RCNAHLPEDGUFLW-UHFFFAOYSA-N 473.385 5.449 0 40 JKAB Cc1cc(C)n(-c2nc3c(Cl)cc(NC(=O)c4ccccc4Cl)c(Cl)c3s2)n1 72229017 ZCWKLDIGZMZEMM-UHFFFAOYSA-N 451.766 6.311 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc1Br 72229988 FJBOKAROETXMBO-NRFANRHFSA-N 460.755 5.835 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 72233870 QBMATBVSVDEOIR-DKWFOLPISA-N 487.080 7.021 0 40 JKAB Cc1nc2c(=O)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nc(-c3ccco3)c2s1 73667089 OPKKACRKCSSUHJ-UHFFFAOYSA-N 479.602 5.605 0 40 JKAB CCCCCN1C(=O)[C@]2(c3ccccc31)c1[nH]c3ccccc3c1C[C@@H](C)N2C(=O)CC(C)C 95115743 WAWWEYYNSWYUKQ-OLILMLBXSA-N 457.618 5.768 0 40 JKAB CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)c1ccccc1 100148965 HZMGDBXWKWDBIZ-RKJPZGCHSA-N 480.947 6.658 0 40 JKAB CCc1cc2c3c(c(=O)oc2cc1O)[C@@H](c1ccc(Cl)cc1)Nc1c-3sc2nc(C)cc(C)c12 100656648 VWPKLYTXRZXYBY-HSZRJFAPSA-N 488.996 7.123 0 40 JKAB O=C(Nc1s/c(=N/c2ccccc2)n(C[C@@H]2CCCO2)c1-c1cccs1)c1ccco1 102681833 OHMGKRFRKFHNND-LRDZBDLTSA-N 451.573 5.535 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(O)=C2[C@@H]1c1ccco1 102985341 GNXDNUXGJMSOOB-DFXYEROKSA-N 484.596 7.419 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3cc(Cl)cc(Cl)c3)c3ccccc3C2=O)cc1 103370957 AXZSVGBNWRWVKF-HMAPJEAMSA-N 481.335 5.810 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)c3ccccc3)[C@@H](c3c[nH]c4ccccc34)C2=C(O)C1 104160448 MRYVKQXLOVIQDH-NDEPHWFRSA-N 461.565 7.274 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O)N1CCCC1 107651313 YXOLDPOMPFWPFL-CPNJWEJPSA-N 458.992 5.150 0 40 JKAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c(OC)c1 108085113 WVDJWIBUTZYQQT-UHFFFAOYSA-N 474.966 5.027 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1cc(F)cc(F)c1)[C@H]1C=C[C@H]2C1=C(c1ccc(F)cc1)c1ccc(F)cc1 169527813 AQTLSYSIEVDHAD-JPMIEVGJSA-N 475.441 5.667 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1Cl 214067726 KOXUWMURMKFPTJ-BUVRLJJBSA-N 479.985 6.554 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 222496731 IINIACAKBGULMB-ZHRRBRCNSA-N 465.421 5.267 0 40 JKAB CC(C)CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223148678 LZAHJCVMHVCFCB-HHHXNRCGSA-N 493.047 5.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)c(C)c1 223183898 IXRJIWNEJJOWML-SJORKVTESA-N 495.845 5.122 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223359690 GZHFSJFIUSEGDQ-HNNXBMFYSA-N 455.813 5.523 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 223372981 MEZMUYMHIORPRM-KCWPFWIISA-N 474.670 5.642 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 223414488 CTEQSBFWZXFEGW-DQEYMECFSA-N 475.017 5.707 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1C 223447282 JSFHBQIUYCKSMY-SFHVURJKSA-N 497.488 5.338 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 223564389 PVRPJCBNKAYGKI-QFIPXVFZSA-N 481.489 5.950 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 223941301 FTHLETNKWQCNII-SANMLTNESA-N 499.482 6.803 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224283197 DMRMLOUJUJXCJO-GDLZYMKVSA-N 484.684 6.045 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 224359244 RVWWGAWTVSPPBJ-SANMLTNESA-N 497.010 5.333 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1 224364102 CWMPCQGUOZBSNY-SVBPBHIXSA-N 485.678 7.435 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224390079 XNAMCTQWOGPLHY-VWLOTQADSA-N 476.592 5.068 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)c(Cl)c2)cc1 224405549 ZFPRZUAEUYVAIM-UHFFFAOYSA-N 476.985 5.953 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224413100 OWTJRSSYWAAZFR-MHZLTWQESA-N 474.620 5.540 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1COc1ccccc1C(C)(C)C 224512108 OZIDAEYNJNVMBX-UHFFFAOYSA-N 463.574 6.231 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccccc1C(C)(C)C 224515946 KCJAEGVBNFKSJN-UHFFFAOYSA-N 495.619 8.006 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224743479 UIWROLNETXDVKB-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3CN3CCCCC3)ccc2C)cc1 224826342 IZKMIBMQFGTSMO-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 224851292 WCVWVKFZWVQMBB-SFHVURJKSA-N 461.433 5.792 0 40 JKAB COc1cccc(CN(C(=O)CCSc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 224932807 TZGKJJSPEUIZGA-HXUWFJFHSA-N 454.636 5.044 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224943198 NIUKRBFWUPCLMT-QHCPKHFHSA-N 461.071 5.444 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 225053412 RFMOBPZTWBJHGQ-IRXDYDNUSA-N 451.394 5.013 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225150313 ILWGINKBYZEWOU-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225167008 PDFIFXMAYFHYHV-SJORKVTESA-N 451.007 5.044 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 225168584 XSGQUIACAZTRCF-IBGZPJMESA-N 475.004 5.341 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1 225191522 OCKNEDIMGRSRNT-KRWDZBQOSA-N 491.857 5.511 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225308898 JPAQGNNHFJYFRF-PMERELPUSA-N 482.668 5.935 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c1 225339488 HJKWVYUZCOMQKN-RRPNLBNLSA-N 468.626 6.145 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 225354502 JVIXIRSMKSEFAH-CLJLJLNGSA-N 490.028 6.959 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)CCc2c(Cl)cccc2Cl)cc1 225362555 GOWNUUZYJFIXFS-UHFFFAOYSA-N 450.749 7.019 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 225387284 COGBVUNZSFTZMT-AREMUKBSSA-N 497.466 6.092 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225632195 MSJAYHGQGNTERW-GCJKJVERSA-N 479.448 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 225665827 BZQDRJCHQUNIGG-WMZHIEFXSA-N 456.602 5.224 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 225693454 OJFPZFZISPMDAG-OPAMFIHVSA-N 499.479 6.088 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1cccc(OCc2ccccc2Cl)c1)c1ccccc1 225777283 SLRHAZUEESWPQW-HXUWFJFHSA-N 484.983 6.662 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 225844936 XCUZEJIHJIUTJJ-UHFFFAOYSA-N 481.788 5.651 0 40 JKAB S=C(NCc1ccccc1Cl)Nc1nc(Oc2ccccc2)cc(Oc2ccccc2)n1 225938118 QZFOMUJVDRXDRA-UHFFFAOYSA-N 462.962 6.201 0 40 JKAB Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991218 LIBIGUURYSQZSS-RTBURBONSA-N 469.674 5.595 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NC3CCCCCC3)n2)C1 226010632 MHKIKKZZBNMHIW-WOJBJXKFSA-N 458.720 5.349 0 40 JKAB Nc1nnc(CCc2cc(Cl)c(OCc3cccc4ccccc34)c(Br)c2)o1 226342512 AJJFXINMCBLLAZ-UHFFFAOYSA-N 458.743 5.585 0 40 JKAB Cc1cc(S[C@H]2C(=O)[C@H]3CC[C@@]2(C)C3(C)C)nc(S[C@@H]2C(=O)[C@H]3CC[C@@]2(C)C3(C)C)n1 253479700 RVSIIOSSRAPLCS-FJZCNURHSA-N 458.693 5.757 0 40 JKAB Clc1ccc([C@@H]2[C@@H](c3ccccc3)N[C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 253493018 RWHGNXSPUOHXDW-WRVRXEDSSA-N 484.042 8.476 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cccc(Cl)c2)Cc2cc(F)ccc2F)C1 257241064 HWLCEFQOBDGYFC-JWQCQUIFSA-N 486.946 5.002 0 40 JKAB Cc1cc(OC[C@@]2(O)CCCN(Cc3cccc(OCCCn4ccnc4)c3)C2)cc(C)c1Cl 257246652 IVCZCYCUQNEOTO-HHHXNRCGSA-N 484.040 5.028 0 40 JKAB Cc1cc(Oc2ccccc2C)nc([C@@H]2CCCN(C(=O)c3cccc(Cn4ccnc4)c3)C2)n1 257260233 LBWZHFSVVLHNGG-XMMPIXPASA-N 467.573 5.150 0 40 JKAB O=C(c1ccnc(Cc2ccccc2F)c1)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257313777 UUCRHQGMMSTMCQ-HSZRJFAPSA-N 455.533 5.410 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(Cl)cc2[C@H]2SCC(=O)N2c2ccc(Cl)cc2)c1 408553874 BQHOAOXTEAIFNV-XMMPIXPASA-N 487.408 6.098 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(Cl)cccc3Cl)ccc2Cl)cc1C 408580941 SMZAGAMKRRBVNT-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3c(C)cccc3C(C)C)cc2)cc1 408583527 HXYPGRJPIKDQMF-UHFFFAOYSA-N 450.604 5.799 0 40 JKAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)c2cccc(Br)c2)cc1 408616179 WWZYCRVOFIMBLC-UHFFFAOYSA-N 453.336 5.030 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)c(C)c2)cc1 408674831 JGDPJXCYENXUNH-UHFFFAOYSA-N 488.993 5.174 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(-c2ccccc2)cc1 408754547 NXLSOYFKULDNRP-DSOCELCXSA-N 479.579 6.777 0 40 JKAB COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OCc1ccc(Cl)cc1 409003471 HEGBMXNKZKAOIU-JAIQZWGSSA-N 484.335 5.934 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409013299 UIGBCGAMGGZHRQ-BUESGFEBSA-N 480.369 5.560 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 409014327 XGTNWHNZQBRAQZ-YQCVNYCESA-N 496.426 7.016 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)Cc2ccccc2F)cc1 409055808 FCMJGCWXNOZEQA-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)cc1 409112262 BLPCDVJDHCGFSO-QJORRVHFSA-N 452.554 6.022 0 40 JKAB Cc1cccc(COc2c(Cl)cc(/C=C3/SC(=O)N(CC(=O)O)C3=O)cc2Cl)c1 409124166 JMMXGYYHXZMIII-LZYBPNLTSA-N 452.315 5.002 0 40 JKAB O=C1S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C(=O)N1Cc1ccccc1F 409140053 COWSIAUCITXMTQ-ONUIUJJFSA-N 486.568 6.486 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409145933 RJUDQOWRUPMOCH-BKULUZPESA-N 486.615 8.028 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O)Nc1cccc(Cl)c1 409161625 WRCWSGIRKVHVFZ-ODLFYWEKSA-N 456.882 5.414 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c(OC(C)C)ccc4ccccc34)C2=O)cc1C 409167590 ITSRISRNVKOTTC-OYKKKHCWSA-N 474.582 5.919 0 40 JKAB Cc1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2C)nc1-c1ccccc1 409172295 BXCXMOUZVHQBML-UHFFFAOYSA-N 490.441 5.952 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 409177792 HFMZHYWPEIATGG-VWLOTQADSA-N 470.352 6.188 0 40 JKAB Cc1ccc(S(=O)(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(Cl)cc3)n2C)cc1 409195734 RUWCPBMFCBQTBG-BZZOAKBMSA-N 455.004 5.672 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O 409210210 IRCZQADTHAHKMS-LBFZPMSMSA-N 454.331 5.631 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(OCC)c2)C1=O 409239587 HMFGYXOQOBUAID-WOJGMQOQSA-N 493.785 5.383 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1 409345081 KHBURZGDZSOOOY-LPKQHDGYSA-N 474.966 5.201 0 40 JKAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccc(Cl)cc4)c3)C2=O)CC1 409351395 WATXUFSOZIOAKS-HYARGMPZSA-N 485.005 5.214 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cc2cc(Br)ccc2o1 409354265 BEIINOSZLLUNIH-UHFFFAOYSA-N 487.379 5.213 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccc(F)cc4)c3)C2=O)c1 409355746 KTISTPBVAQRCFY-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB O=C(NCCSCc1ccccc1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 409410750 PHJGXNZQCGIYKQ-DEOSSOPVSA-N 487.046 5.370 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(O)c(Cl)c1)c1cn(CCC(C)C)c3cccc(c13)N2 524729591 ZTPDQRWVWHTOEX-HSZRJFAPSA-N 463.965 5.247 0 40 JKAB biogenic CCOc1ccc(Nc2cc(Nc3ccc(OCC)cc3)n(C(=O)c3ccccc3OC)n2)cc1 575442868 HJIHTIKZULLBLG-UHFFFAOYSA-N 472.545 5.865 0 40 JKAB O=C(O)c1sc([C@H]2CCCN2C(=O)CCc2ccccc2)nc1Cc1ccc(Cl)cc1 585265618 LVZIVUBCXDRGFG-HXUWFJFHSA-N 454.979 5.382 0 40 JKAB C[C@]1(Cc2ccccc2Cl)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccccc3Cl)ccc2O1 585266409 ALKONBAEHNOCEC-MHZLTWQESA-N 498.406 6.047 0 40 JKAB COCCN(Cc1ccc(OCc2ccccn2)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 585269724 JADOZBJDIWQRAD-AREMUKBSSA-N 495.623 5.278 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccccc2)CO[C@H]1c1ccc(OCC(=O)Nc2ccc(-n3cnnn3)cc2)cc1 585293161 ROMIXSPTDYQNFL-HTZJHERLSA-N 497.599 5.197 0 40 JKAB CCn1cnc2cc(C(=O)N3CCCCCCCCN(C(=O)C4CC4)c4ccccc4C3)ccc21 643557121 GTFRTQWRRYXSPZ-UHFFFAOYSA-N 472.633 5.796 0 40 JKAB CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(CC=C(C)C)c1O 1077991880 KLCBLFWSNMJRFR-UHFFFAOYSA-N 474.597 7.103 0 40 JKAB biogenic CO[C@@H]1CCCN2C(=O)c3ccccc3OCCN(Cc3ccc(F)cc3Cl)CCCC[C@H]12 2037981174 XWGXAAGZVLMMOI-ILBGXUMGSA-N 475.004 5.164 0 40 JKAB C[C@H](c1ccccc1)N(C)P1O[C@H]2CC[C@@H]3CCCC[C@@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1 2356096463 XSMQWBRTPGYQTF-VACWTDNNSA-N 469.650 8.123 0 40 JKAB CCOc1cc(/C=C2\C(=O)N(Cc3ccccc3)C(=S)N2c2ccc(CC)cc2)ccc1OC 679308 NCULNTYFKBXBLE-JJIBRWJFSA-N 472.610 5.831 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCCCC4)c(Cl)c3N2)cc1 866972 BRRQZDUDQMAJCQ-HZPDHXFCSA-N 456.896 5.222 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NCc3ccccc3)cc2c1 884340 SFPRWECNMRHBDS-UHFFFAOYSA-N 487.625 5.012 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1 923955 JXDDNBUXCUFEQM-UHFFFAOYSA-N 497.016 5.014 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)[C@H]2COc3ccccc3O2)o1 931118 TTXMBTBHLDCUEK-JWQCQUIFSA-N 494.613 5.008 0 40 JKAB Cc1ccc(O)c(NC2=C(Sc3ccc(Cl)cc3)C(=O)N(Cc3ccccc3)C2=O)c1 938244 OMMFMRKXHNLZBE-UHFFFAOYSA-N 450.947 5.339 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)COc4c(C)cc(Cl)cc4Cl)cc3n2)cc1 977349 BIXLMHHDUVMETL-UHFFFAOYSA-N 471.344 5.452 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1c2ccccc2Sc2ccccc21 1225047 FKBZVVYKTYKUND-UHFFFAOYSA-N 497.601 5.959 0 40 JKAB Cc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1cccc(Cl)c1 1332124 BYFRWGYKGMCQKZ-DEOSSOPVSA-N 474.923 5.604 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cc1cccs1 1333797 JNEAFYWUEGBPNV-QHCPKHFHSA-N 456.608 5.320 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(C(C)=O)cc2)c1 1341627 MWTPVXMDXZWFEB-AREMUKBSSA-N 474.557 5.328 0 40 JKAB COc1ccc(CNC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)cc1 1377347 RBOCQIKZQQWFDH-CQSZACIVSA-N 453.633 5.111 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2 1382741 FVCIXEQGIGKTQS-XMMPIXPASA-N 480.948 5.151 0 40 JKAB CCc1ccc(NC2=C[C@@H](c3ccc(Br)cc3)N(c3ccc(CC)cc3)C2=O)cc1 2058700 XMFJHEHEFNPSRE-VWLOTQADSA-N 461.403 6.658 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(C)c2)c2cc(C)ccc2C)cc1 2085253 IXDRUBULFVZFKY-UHFFFAOYSA-N 496.698 5.165 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)c(Cl)cc12 2093287 XLXABVUYHHVYJZ-HNNXBMFYSA-N 471.937 5.164 0 40 JKAB biogenic CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(CC)cc(=O)oc2c1C 2094497 HLJJHURPLHCHKG-OAQYLSRUSA-N 451.519 5.054 0 40 JKAB biogenic CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 2096499 LKBHMAFCXXCZLK-QFIPXVFZSA-N 465.546 5.291 0 40 JKAB biogenic O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1I 2145541 YWOAIYWTWMBGNJ-UHFFFAOYSA-N 485.561 5.378 0 40 JKAB COc1ccccc1-n1c(=O)c2c(n3c(SC(C)C)nnc13)-c1ccccc1CC21CCCCC1 2296053 XJXKQSBCQCLXMC-UHFFFAOYSA-N 486.641 5.814 0 40 JKAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2C)o1 2395752 CTOIRJBUKGOHAR-PXAZEXFGSA-N 469.007 5.374 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccccc2)s1 2403128 CRDHZYXJLMTPHU-IBGZPJMESA-N 451.935 5.246 0 40 JKAB CCOC(=O)c1ccc(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1 2620671 SZGLOSIIQPOEEN-UHFFFAOYSA-N 496.057 7.046 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c1C 2627624 NOAGSHQXWGLTOV-UHFFFAOYSA-N 479.005 5.769 0 40 JKAB Cc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c1 2634071 STIWIQQLHSPGSA-SFHVURJKSA-N 472.570 5.150 0 40 JKAB CCCCCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1 2721883 YQAMQPSYHGTSOU-UHFFFAOYSA-N 456.383 5.812 0 40 JKAB COc1ccc(OC)c(NC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)c1 3012786 JMIJLCXVSSCFFB-YLJYHZDGSA-N 460.456 5.121 0 40 JKAB O=Cc1cc(Br)cc(Br)c1OC(=O)c1cccc(Br)c1 3084438 ZRFCPLXNCAKHIG-UHFFFAOYSA-N 462.919 5.006 0 40 JKAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1c2ccccc2CCc2ccccc21 3168762 QFKPBTWOPOQLOE-UHFFFAOYSA-N 488.996 6.218 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 3280897 COGOCEXEAUSUMC-UHFFFAOYSA-N 463.006 5.994 0 40 JKAB O=C(N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 3304857 JEODMBMTFVMHKJ-AWEZNQCLSA-N 499.620 5.001 0 40 JKAB CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)s1 3328415 MLLFZPDOIUNTTM-UHFFFAOYSA-N 489.420 5.561 0 40 JKAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCc1nc2ccccc2s1 3365084 HIAWKQJXPSWFBV-INIZCTEOSA-N 469.415 5.198 0 40 JKAB COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 3379282 ZHIYDNAQSLDRTH-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB O=C(COc1cccc(C(=O)NCc2ccccc2)c1)Nc1ccc(Oc2ccccc2)cc1 3439705 RXWKVXZGWXNAPU-UHFFFAOYSA-N 452.510 5.426 0 40 JKAB CCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCCCC)cc3)cc2Cl)cc1 4284455 SJIINSFMAXEDIM-UHFFFAOYSA-N 493.043 8.244 0 40 JKAB CC(=O)n1cc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c2ccccc21 6074254 YTFJCXDJMNUCHX-AZGAKELHSA-N 459.908 6.336 0 40 JKAB CCCCc1ccc(NCC(=O)Nc2ncc(Cc3cccc(Br)c3)s2)cc1 6161562 KRTIPHWMXPQMDU-UHFFFAOYSA-N 458.425 5.890 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@]5(C[C@]4(C)[C@@H]3CC[C@@]21C)Nc1ccccc1S5 8615749 MNGCIVGVBXHUSG-OVKZYWNMSA-N 479.818 9.632 0 40 JKAB O=C(c1sc2ccccc2c1Cl)N(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 8690163 CJKKVVUFQINWRQ-CQSZACIVSA-N 454.400 5.038 0 40 JKAB aggregator O[C@]1(C(F)(F)F)CC(c2ccc(Br)cc2)=NN1c1nc(-c2ccccc2)cs1 8711469 DLGSDXKDEORJSM-SFHVURJKSA-N 468.298 5.438 0 40 JKAB COc1ccc(-c2csc(N3N=C(c4ccc(Cl)cc4)C[C@@]3(O)C(F)(F)F)n2)cc1 8711520 AVUACJSNVDEFEA-LJQANCHMSA-N 453.873 5.337 0 40 JKAB CCc1ccc(N(C(C)=O)c2nc(CN3CCC[C@H]3c3cc(OC)ccc3OC)cs2)cc1 8723525 FDOUGVXKPCTVQT-DEOSSOPVSA-N 465.619 5.744 0 40 JKAB CSc1cc(-c2ccc(Cl)cc2)c(C(=O)Nc2ccc(Oc3ccccc3)cc2)s1 8762397 SFRPSOFCVZXRTQ-UHFFFAOYSA-N 452.000 7.835 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 8766670 IZNRWLFOIHUORE-UHFFFAOYSA-N 496.441 5.544 0 40 JKAB COc1ccc(OC)c([C@H]2CC(c3c(-c4ccccc4)c4cc(C)ccc4[nH]c3=O)=NN2C(C)=O)c1 8774963 DPCXBIJFSDSNJJ-RUZDIDTESA-N 481.552 5.218 0 40 JKAB C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NC3CCCCCCC3)C(=O)N21 8791005 RVEBTWGOLBMXQW-CJAUYULYSA-N 484.600 5.465 0 40 JKAB biogenic O=C(c1oc2ccccc2c1CSC1CCCCC1)N1CCC(c2nnc3ccccn23)CC1 8825116 QVYYIINBIWXRNP-UHFFFAOYSA-N 474.630 6.061 0 40 JKAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 8831457 ZXXWGWOZEXZOLP-UHFFFAOYSA-N 463.946 5.394 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1sc2cc(Cl)ccc2c1Cl 8831488 FOALONNOYOVFIF-UHFFFAOYSA-N 464.443 6.325 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc(COc3ccc(Cl)cc3)n2C)c2ccccc2)cc1 8899936 HGWMDPZMEHIOLX-HSZRJFAPSA-N 479.005 5.828 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)c(F)c1F 8900031 VKLLYUUDJKUCLW-UHFFFAOYSA-N 492.428 6.979 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1nc(SC)ncc1Br 8915226 DNAHRJBCYFCZKJ-UHFFFAOYSA-N 492.420 5.427 0 40 JKAB CC(C)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccc(Cl)cc4)cc2)N3)C1 8923469 UCYOKFYGUZOXBZ-QFIPXVFZSA-N 482.005 5.816 0 40 JKAB Brc1ccc2c(c1)[C@@H]1CC(c3ccco3)=NN1C1(CCC(c3ccccc3)CC1)O2 9018924 NCOVMVAMKKHSTI-JMNVSDKBSA-N 463.375 6.640 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CCN(Cc2ccccc2Cl)CC1 9063258 BRUWUDAFSHMFFP-UHFFFAOYSA-N 454.014 5.207 0 40 JKAB CCCC(=O)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2 9159563 HKYJMZQMBZRADU-UHFFFAOYSA-N 465.424 8.009 0 40 JKAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(C(c3ccccc3)c3ccccc3)o2)c1 9200123 BZECQWGVLROYMF-UHFFFAOYSA-N 487.581 5.546 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)s1 9215595 WHMRPLBXHMHSIA-LJQANCHMSA-N 486.380 5.900 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc3ccccc32)cc1 9283176 NYQCQMNGYOJQJM-HXUWFJFHSA-N 497.624 5.251 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)NCC2CCCCC2)nnc1-c1ccncc1 9285294 CVFVGQUYWXKCMQ-UHFFFAOYSA-N 456.015 5.080 0 40 JKAB c1ccc(N2N=C(c3ccc(-c4cccs4)s3)C[C@H]2c2ccc(-c3cccs3)s2)cc1 9310852 NZVIHALQBZFAHB-IBGZPJMESA-N 474.701 8.622 0 40 JKAB O=C(NCc1ccccc1)[C@H]1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1 9329300 SOQJMQAXFUXMMB-IBGZPJMESA-N 469.368 5.242 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@@H]3c2cccc(F)c2)cc1 9344485 WBQXQNFAPIVSIK-DNQXCXABSA-N 472.545 5.708 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2OCc2ccccc2Cl)n2ncnc2N1 9427116 WJKQJEUNIFXNHR-DEOSSOPVSA-N 471.948 5.438 0 40 JKAB CCN(CC)c1ccc2cc(C(=O)Nc3ccc(C)c(O)c3)/c(=N/Nc3ccc(Cl)cc3)oc2c1 9434801 BOTMZWJNGGJTEH-QVTSOHHYSA-N 490.991 6.127 0 40 JKAB O=S(=O)(Nc1ccccc1Cl)c1cccc(NS(=O)(=O)c2cccc(Cl)c2Cl)c1 9493507 QPJDVOBIXAPILT-UHFFFAOYSA-N 491.805 5.248 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1cc(C)ccc1C 9508162 VHGVNLDFKMEZKJ-UHFFFAOYSA-N 450.560 5.304 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)N1CCCC[C@@H]1C 9509037 ZSYCQPYHQAVZAF-IBGZPJMESA-N 464.587 5.178 0 40 JKAB COc1cc(CN(C)C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)ccc1OCc1ccccc1 9512506 OAWQYCYNIZAVAK-JQIJEIRASA-N 498.623 5.185 0 40 JKAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9516181 AVZQMRCPYNQDTI-MRXNPFEDSA-N 499.662 5.397 0 40 JKAB O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCCC[C@H]1c1nc2ccccc2s1 9581914 CBOQQASCEDRNLT-UWUFYVNFSA-N 495.670 5.063 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccccc4S[C@@H]4CCS(=O)(=O)C4)cc3)sc2c1 9585586 IWTASEYJBBIOEF-LJQANCHMSA-N 494.663 5.803 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(OCc4ccccc4)cc3)n2C)cc1 9587379 ZMMNOYCYWBKIHA-GOSISDBHSA-N 474.586 5.189 0 40 JKAB COc1ccc(Nc2nc(C(=O)N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)cs2)cc1 9762872 LAMQVRNOKVBEGK-UHFFFAOYSA-N 499.636 5.684 0 40 JKAB O=C(O)c1cc(NCc2cc(Br)ccc2OCc2ccccc2)ccc1N1CCOCC1 9906121 OMXVLXUJVZJTFD-UHFFFAOYSA-N 497.389 5.175 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1 9939707 YHRKMCPQFJFMGS-UHFFFAOYSA-N 479.945 5.477 0 40 JKAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nnc1-c1cccnc1 10021531 QBJPPEJMHDUGFX-OUDVYAJJSA-N 450.652 5.969 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 10078642 RAGPMFFMDDOJOU-QFIPXVFZSA-N 475.397 5.147 0 40 JKAB O=c1cc(CSc2nc3ccccc3n2-c2ccccc2)nc2ccc(Br)cn12 10188661 HBHWAIQFPVIYMU-UHFFFAOYSA-N 463.360 5.088 0 40 JKAB O=C(Nc1nc2ccc(Cl)cc2s1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 11503912 AWXRZZVMDYXQKG-UHFFFAOYSA-N 457.264 6.060 0 40 JKAB O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)c1ccc2nnsc2c1 11692740 UZQGRHXSBRSPED-UHFFFAOYSA-N 454.886 5.663 0 40 JKAB Cc1ccc(OCCn2c([C@H]3CC(=O)N(c4c(C)cccc4C)C3)nc3ccccc32)c(C)c1 12062039 JJGKOVGXRSXVQL-QHCPKHFHSA-N 453.586 5.869 0 40 JKAB Fc1c(F)c(F)c(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)c(F)c1F 12136252 PSJVDSUTZYUTGO-UHFFFAOYSA-N 468.495 5.300 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cccc5ccccc45)cs3)cc2)CC1 12140042 BMAZPIGVKNJWJA-UHFFFAOYSA-N 491.638 5.636 0 40 JKAB O=S(=O)(Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1)Oc1ccc(F)cc1 12377090 WTNCMWCGCZNCOP-UHFFFAOYSA-N 477.439 5.433 0 40 JKAB Cc1ccsc1[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1cccs1 12478143 PERKBHNYQBRUSB-RUZDIDTESA-N 480.699 5.922 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc([C@@H](C)Oc4ccc(F)cc4)o3)ccc21 12521754 ZNLUYZCZKSAIEB-MRXNPFEDSA-N 490.560 6.207 0 40 JKAB FC(F)(F)c1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc4c(c3)OCCO4)=NN21 12575883 HLWCZXNEAIPAKG-HYBUGGRVSA-N 452.432 5.719 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)C(=O)Nc1ccc(Br)cc1 12591816 DUVJXICOKCCRBX-HNNXBMFYSA-N 480.391 5.211 0 40 JKAB COc1ccc(-c2cc(COC(=O)c3c(-c4ccccc4Cl)noc3C)no2)cc1OC 12726866 AOPBIVLQNMHVEM-UHFFFAOYSA-N 454.866 5.333 0 40 JKAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)C1=O 12789617 FXPXYZFHPIPFMQ-KMRXNPHXSA-N 497.576 5.080 0 40 JKAB O=C(O)c1sc2cccc(F)c2c1CSc1nnc(Cc2cccs2)n1C1CCCCC1 12852178 UGXSFSRADFTIHZ-UHFFFAOYSA-N 487.647 6.780 0 40 JKAB O[C@H](c1ccc(Br)cc1)c1cc2cc(Br)cc(Br)c2o1 12957582 JCQCNUMWEBXWKB-CQSZACIVSA-N 460.947 5.802 0 40 JKAB CCOc1ccccc1N(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1 13026432 OIYRNPCHFKZCPK-AREMUKBSSA-N 492.572 5.142 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2C(C)=O)cc1 13026821 OSPGWFZLCYHSQX-SANMLTNESA-N 458.558 5.492 0 40 JKAB CC(=O)N(c1nc(COC(=O)c2cc3c(s2)CCCCC3)cs1)c1c(C)cc(C)cc1C 13041261 DEAHIGNDBZTIEX-UHFFFAOYSA-N 468.644 6.440 0 40 JKAB CCOc1ccc([C@H]2CCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)cc1 13117537 ORRLSOLFYAQQJG-MEWQITQSSA-N 479.577 5.742 0 40 JKAB COCCn1c(C)cc(C(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)c1C 13134580 RIJGHTYZNKNTSV-UHFFFAOYSA-N 464.587 5.170 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc2OC)cc1 13147963 VBGWTMLGEOBSCM-UHFFFAOYSA-N 451.466 5.118 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1 13496682 LLKJXVDJMCGOGD-MUUNZHRXSA-N 487.550 5.822 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cccc(C(C)=O)c2)c1 13497955 HKJBLPWDWGJKBK-HHHXNRCGSA-N 490.625 5.335 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500665 WWFACJMEFSRVPV-RUZDIDTESA-N 478.641 5.170 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC(C)(C)C)Cc3ccccc3Cl)cc12 13502624 RKLUMVKDKLRXBU-UHFFFAOYSA-N 495.048 5.606 0 40 JKAB COC(=O)c1ccccc1NC(=O)CSc1ccccc1NC(=S)Nc1ccccc1 13579089 DUJQNPTWZBQYQL-UHFFFAOYSA-N 451.573 5.013 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1C 13583844 NEJDSHPVTDPCQD-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cc(Br)ccc1I 13602455 KZSYTXMXSKRNKU-UHFFFAOYSA-N 490.138 5.877 0 40 JKAB Cc1noc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c12 13642048 NRTJZEDKCJOZPB-UHFFFAOYSA-N 498.973 5.117 0 40 JKAB O=C(CN(CC(=O)Nc1cccc2ccccc12)C1CCCCCCC1)Nc1cccc2ccccc12 14358754 PLLSWTIPJBZSOH-UHFFFAOYSA-N 493.651 6.985 0 40 JKAB CCC(=O)N1c2ccccc2[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1C 14607276 UUKVGLNMINHDGO-MHECFPHRSA-N 469.006 5.812 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)COCc1cc(-c2ccc(F)cc2)on1 15679200 IRCUVPLDBYKVRG-UHFFFAOYSA-N 468.916 5.151 0 40 JKAB CC(=O)Nc1ccc(-c2csc(NC(=O)Cc3sc(C)nc3-c3ccc(C)cc3)n2)cc1 15991591 QVDIYOAIDHOZLV-UHFFFAOYSA-N 462.600 5.690 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Oc2ccccc2Cl)cc1 16303359 REWKPWKTLZEMCN-NRFANRHFSA-N 489.424 6.276 0 40 JKAB CCOc1c(Cl)cc(C(=O)Nc2nnc(SCc3ccccc3C)s2)cc1Cl 16750072 PUWOUGRTICKAQV-UHFFFAOYSA-N 454.404 6.097 0 40 JKAB O=C(CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccc(F)cc1)Nc1ccc(F)cc1 16845314 OWGGKDPMPZHZAA-UHFFFAOYSA-N 494.548 5.064 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1 16846456 SVLDNKYCYMYKPR-UHFFFAOYSA-N 479.505 5.617 0 40 JKAB S=C1N[C@@H](c2ccc(Cl)c(Cl)c2)N2C(=S)N[C@H](c3ccc(Cl)c(Cl)c3)N12 18009828 FDAXIIYQUQQIAI-OKILXGFUSA-N 464.230 5.293 0 40 JKAB CCN(CC)c1ccc(C2C(C(=O)OC(C)(C)C)=C(C)NC(C)=C2C(=O)OC(C)(C)C)cc1 19418524 DYTKTVNGCBSIHX-UHFFFAOYSA-N 456.627 5.451 0 40 JKAB COc1ccc(-n2nnnc2C2(NCCc3c(C)[nH]c4c(Cl)c(Cl)ccc34)CCCCC2)cc1 19848553 ANPWICHYOCKEHM-UHFFFAOYSA-N 499.446 5.759 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)nnc1-c1cc(Cl)ccc1OC 19929401 YAVNBSGCJWUBHQ-UHFFFAOYSA-N 496.807 6.276 0 40 JKAB CC1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=S)N2C(=O)c1ccc(Cl)cc1 20152276 JWNSNCVPIXZWTQ-UHFFFAOYSA-N 475.839 6.281 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1C 20448490 OIIVUXLVNNUASH-QGZVFWFLSA-N 454.979 5.349 0 40 JKAB CC[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccc(C)cc1 20460946 GPQWPCATYQTORG-LBNVMWSVSA-N 458.627 5.693 0 40 JKAB COc1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1OC 20461439 YAJZOPJXLNHHGR-SANMLTNESA-N 497.016 5.061 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 20482789 NKXVEVIDZBNNFI-SANMLTNESA-N 494.657 5.938 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 20485971 HAUDVIKSSZDQGQ-AREMUKBSSA-N 498.620 5.318 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 20494085 CJWKILYFPZLJLZ-RUZDIDTESA-N 480.630 5.630 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)cc3n2)cc1 20610288 YEKNPNQBIMQZIW-DTQAZKPQSA-N 468.488 5.870 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)nnc2c1-c1cccc2ccccc12 20672794 BUAYPUXFENNEOH-UHFFFAOYSA-N 499.574 6.860 0 40 JKAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(Cl)cc2Cl)n2c1nc1ccccc12 20675489 YZTZMGTUGPFYEO-VQTJNVASSA-N 460.361 5.259 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1 21688470 WFAJYSZCYYFVKR-UHFFFAOYSA-N 453.611 5.364 0 40 JKAB Cc1cccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)c1 21796727 ADFXCBNHYMEXNY-UHFFFAOYSA-N 487.607 5.667 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3nc(CCC(=O)NCc4ccccc4Cl)[nH]c(=O)c23)C1 21882569 HHLLEBNJNSWCTK-HNNXBMFYSA-N 458.027 5.038 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1)c1ccccc1 22429392 LBBHNNJCMVUGSL-QFIPXVFZSA-N 456.995 5.111 0 40 JKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 22517913 OTZTUSPWVUSCLO-NRFANRHFSA-N 495.453 6.304 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C2CC2)nn3-c2ccccc2)cc1 22532224 PQTUCVVQFBQAJV-UHFFFAOYSA-N 451.530 5.386 0 40 JKAB CC(C)[C@H](NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1)c1cccs1 24925015 MSAFVGRWZHABQM-NRFANRHFSA-N 477.055 5.513 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(N[C@H](C)C(=O)Nc3ccc(F)cc3Cl)c2)cc1C 24984237 OLEHYQUAUVCEGR-MRXNPFEDSA-N 475.973 5.336 0 40 JKAB COc1cc(S(=O)(=O)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)ccc1Cl 26919552 CUNNRWYUVIQETP-UHFFFAOYSA-N 460.722 5.610 0 40 JKAB Cc1ccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)cc1 27020174 IDESUZBSNIXIGA-NRFANRHFSA-N 467.447 5.010 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2cc(C)cc(C)c2)cc1 28047488 QKZIIOQWUKTCAI-UHFFFAOYSA-N 485.613 5.549 0 40 JKAB O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(Cl)c(Cl)c1 32126765 DMQPNGAATMYGRE-UHFFFAOYSA-N 451.187 6.037 0 40 JKAB O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCC[C@@H](c2nnc3ccccn23)C1 32770186 XRINNTZKHIZCGD-GOSISDBHSA-N 450.464 5.435 0 40 JKAB Cn1ccnc1[C@H](NC(=O)c1ccc(Oc2cccc(Br)c2)nc1)c1ccc(Cl)cc1 32926173 GPMSBPYIEUMKSN-OAQYLSRUSA-N 497.780 5.543 0 40 JKAB CC[C@@H](NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2 32983818 QFZLNIVHYLJDIQ-KJYSMBHJSA-N 487.673 5.533 0 40 JKAB Cc1ccn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3ccc(CC(C)C)cc3)nc2c1 33026246 DLWFIUJJJMKNPR-UHFFFAOYSA-N 493.654 5.295 0 40 JKAB CCCCc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccc(C(=O)OC)o4)C3=O)c2C)cc1 33616788 BRFGXUXOSSGDKB-BUVRLJJBSA-N 492.597 6.053 0 40 JKAB COc1ccc(Nc2nnc(-c3ccccc3NC(=S)Nc3cccc(C(F)(F)F)c3)o2)cc1 33808199 FWSJQPPSCXBKMX-UHFFFAOYSA-N 485.491 6.317 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@@H](C)C2 34805237 JFEMLVUKXMCDEG-RJHRAKDTSA-N 472.695 5.571 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 38754874 PCGYRQAUWILODB-UHFFFAOYSA-N 489.062 5.903 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 38772379 CEJGLTBVWKTIGR-HSZRJFAPSA-N 491.440 5.841 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1 40717888 MLEMGTJDIKUBDF-BMRADRMJSA-N 495.554 5.700 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NCc1ccc(-c2ccc(Br)cc2)o1 57317065 JBRAZHKBSNBEMO-ONNFQVAWSA-N 451.147 6.346 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1ccccc1Cl 57487746 NYJYRKLMDBBDLD-UHFFFAOYSA-N 462.383 5.485 0 40 JKAB Cc1cccc(-c2nnc(NC(=O)c3cc4ccccc4o/c3=N\Cc3ccccc3)s2)c1 57523733 ORIUVNRTTMOJCF-PNHLSOANSA-N 452.539 5.613 0 40 JKAB COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCc1c(Cl)cccc1Cl 59186516 GUMMBDFDTCROFL-UUYOSTAYSA-N 483.376 5.351 0 40 JKAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 59444116 SFWSPNPKVDUEFC-UHFFFAOYSA-N 497.831 5.519 0 40 JKAB CCOc1ccccc1N1CCN(Cn2nc(-c3cccnc3)n([C@H]3CCCC[C@H]3C)c2=S)CC1 62556320 MLIPDVPDLXZUHZ-GGAORHGYSA-N 492.693 5.406 0 40 JKAB Fc1ccc(Cl)c([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)c1 72332636 HCMGQUAVSAPMRW-YLJYHZDGSA-N 463.759 6.545 0 40 JKAB CCCc1nc(-n2cccc2)sc1C(=O)Nc1nc(C(=O)OC)c(-c2ccccc2)s1 72401406 CFRQQVLDWGBBBZ-UHFFFAOYSA-N 452.561 5.049 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)N(C(C)C)C(C)C)cc1Cl 95925025 FVASQMJABWKJSZ-UNOMPAQXSA-N 475.998 5.064 0 40 JKAB CCCCC1CCC(C(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(Br)c2)CC1 96184200 ZMUDJCYMFVWMSE-UHFFFAOYSA-N 460.460 6.867 0 40 JKAB CCOC(=O)c1c(NC(=O)CC23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)sc2c1CCCC2 100564162 ANZSUUBQMCNMDL-XIOXLVNTSA-N 480.468 5.866 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 102725761 DRCQQQVMZQACSR-BHIFYINESA-N 453.325 5.353 0 40 JKAB CCN(CC)c1ccc(NC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1S(=O)(=O)Nc1ccccc1OC 103049912 MJQAJGZBMKPXHA-AQNXPRMDSA-N 485.650 5.107 0 40 JKAB COc1cc(C(=O)NCC23C[C@@H]4C[C@@H](C2)CC(c2ccc(C)c(C)c2)(C4)C3)cc(OC)c1OC 103134376 ZPVQMYRFHAQJAJ-QKBNKGEKSA-N 463.618 5.597 0 40 JKAB CC(=C(c1ccccc1)c1ccccc1)[C@H](C=C(c1ccccc1)c1ccccc1)c1ccccc1 104094233 OIKKNYJLAIMPES-UMSFTDKQSA-N 462.636 9.424 0 40 JKAB Cc1ccc([C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12 104339865 YUBMKETXSPUJQN-PSXMRANNSA-N 474.647 9.315 0 40 JKAB O=C1/C(=C\c2ccc(Cl)cc2)c2ccc(Cl)cc2N1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 208209232 XOQKQEQYTXWIBQ-ARMWLGIGSA-N 492.406 5.119 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 222488073 OAZHJWLSARCGGD-MUUNZHRXSA-N 485.027 5.812 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222592870 JEQOBSNGJPSEFS-MHZLTWQESA-N 477.048 6.194 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 222619014 UTJYNOQZSHUCLH-JPYJTQIMSA-N 495.516 5.991 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cccn3-c3ccc(Br)cc3)N21 222707380 AEPHQIHAUTZEIC-ORYQWCPZSA-N 453.409 5.614 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccc2ccccc2c1 222752473 VASRMEANVHNCFK-UHFFFAOYSA-N 464.974 5.005 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222782919 DVWOUXRUEAZVBS-NDEPHWFRSA-N 474.620 5.397 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2 222928763 RTMOIAVYKBZANT-QGZVFWFLSA-N 451.950 6.426 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1Cl 222932211 BCKKWEMRJUBIAB-CQSZACIVSA-N 473.853 5.433 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 222984950 RYVNAPZLTBNRQT-SFTDATJTSA-N 474.399 6.016 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1C1CCCCC1 223088950 CWYDTTFKUUSLMT-DHIUTWEWSA-N 471.457 6.484 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1 223415067 XDXOFBHTOVTFOV-CLJLJLNGSA-N 454.599 5.362 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C)cc1 223478279 ONQYYWASHOOMCR-JOCHJYFZSA-N 463.449 5.957 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 223818414 JAQNKKDXCLQJQJ-OAQYLSRUSA-N 467.462 5.809 0 40 JKAB Cc1nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)c(Br)cc1Cl 223995557 PJIGJDWOXYRCOR-UHFFFAOYSA-N 487.294 6.648 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224019772 KDEWIYUFRRNPTE-HHHXNRCGSA-N 486.656 5.529 0 40 JKAB Fc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 224028341 UWMMCYIUYRYFSF-DNQXCXABSA-N 459.502 5.387 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccccc1C(C)(C)C 224176621 DOATZYBUEGMKCN-UHFFFAOYSA-N 486.656 6.151 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 224200166 BRVMBAYXMCFQPC-AREMUKBSSA-N 466.691 5.711 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 224284358 WPIANCZIIKGNRE-JOCHJYFZSA-N 479.473 5.952 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1cccc2ccccc12 224301524 ARMUHBWDTRYUNY-UHFFFAOYSA-N 462.343 6.442 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 224310608 QFGAWKHXRHTAQY-DEOSSOPVSA-N 457.014 5.202 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 224312975 MBELRYYTYHQREE-FQEVSTJZSA-N 453.435 5.419 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 224321080 YYYBCAVTFOEHIY-VWLOTQADSA-N 497.466 6.091 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 224528399 WTQDJYMRUKYCTR-JOCHJYFZSA-N 465.396 5.541 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 224580277 AFURREMPCVOPFD-DEOSSOPVSA-N 459.030 5.387 0 40 JKAB Cc1ccccc1CN(C(=O)CCCSc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCCC1 224701658 ZZKXNJDSROXYMH-OAQYLSRUSA-N 487.109 6.387 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 224766196 JAMWHKYVJVDAFZ-RUZDIDTESA-N 483.439 5.701 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c(C)c1 224787852 PGRLUVUQVSCTFD-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224801201 FHIMZGCRJVVJPQ-UHFFFAOYSA-N 476.957 5.096 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)cc1 224825385 RKSZMDDRPQWRDE-QFIPXVFZSA-N 458.668 5.524 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224874412 PMYJEGBOJDLUHO-AREMUKBSSA-N 463.021 5.356 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1 224881343 LUAHCUVZOBQBBX-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 224943837 ZVNLJACZHZZTTQ-UHFFFAOYSA-N 477.630 5.128 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1cccnc1 225037605 ZRBAHDKKZHNEBG-SXOMAYOGSA-N 482.657 5.359 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 225268407 ZSPLVZMZGKKFGA-MSOLQXFVSA-N 465.421 5.484 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225270270 AFFBEBDYSISPSC-GDLZYMKVSA-N 484.640 5.463 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 225334480 DMTYQKOZBWVYQM-FQEVSTJZSA-N 453.435 5.419 0 40 JKAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 225425343 YURCGSSZGJJMJU-QFIPXVFZSA-N 491.495 5.058 0 40 JKAB Fc1ccc(COc2ccc(CNC(=S)Nc3ccc(Br)cc3F)cc2)cc1 225534557 DYSDLDJOVHFFER-UHFFFAOYSA-N 463.347 5.793 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Br)cc1 225536813 WVCYQJRMWMMOAC-MRXNPFEDSA-N 497.886 5.278 0 40 JKAB C[C@H](CC(C)(C)c1ccccc1)NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225660823 CXGYAZINRVYVIH-OAQYLSRUSA-N 472.698 7.258 0 40 JKAB COc1cccc(C(=O)O)c1OCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)c1ccccc1 257236093 HASQWRVPVXRWFK-KRWDZBQOSA-N 453.922 5.216 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2ccc3cc[nH]c3c2)C1 257248847 JFMPZQRRCYSRTN-KAYWLYCHSA-N 490.003 5.205 0 40 JKAB O=C1O[C@]2(CCCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)CN1Cc1ccccc1 257340082 ZEJVVRCOYQKVRC-LJAQVGFWSA-N 454.570 5.222 0 40 JKAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)N21 260777612 QDKADQGGDWOSRE-OREJSRFESA-N 453.951 5.673 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)c2cccc(Cl)c2C)cc1 408576264 GCKUGCBSZGXMBQ-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)c(Cl)c1)Cc1ccccc1 408620039 JEZRJGIEOXNXMP-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1cc2ccccc2o1 408624484 QKVUGDJWVJFXLU-UHFFFAOYSA-N 461.326 5.793 0 40 JKAB CCc1nnc(S/C(=C\c2cc(Br)c(Sc3ccccc3)o2)C(=O)O)o1 408631828 LZRBPGZUBFRASX-LCYFTJDESA-N 453.339 5.357 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)Nc5ccccc5)cc4)c3)C(=O)[C@@H]2C1 408689071 YALWPJNREWEJOQ-JWQCQUIFSA-N 479.536 5.037 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(Cl)c(Cl)c3)n2)c(C)c1 408695589 RKLCNCJIHFCOLN-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)S1 408813716 YKIAEWMWCSWWMT-UHFFFAOYSA-N 496.008 6.008 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 408935965 JBUNCKSPTYRIEK-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1sc2cc(Cl)ccc2c1Cl 408972270 QNENRNWITZNGRB-UHFFFAOYSA-N 493.799 6.731 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2cccc(C)c2)N[C@H]1c1cccc(Cl)c1Cl 408990511 NMLMDOVOBIJWNW-NRFANRHFSA-N 492.428 5.511 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)C1=O 409060433 VCZLGBUBBACPOJ-UNOMPAQXSA-N 466.386 6.417 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 409086849 XDBYJRNUACYDQD-UVXOPOLESA-N 485.583 7.030 0 40 JKAB COc1cc(/C=C2\C(=O)Nc3ccccc32)cc(Br)c1OCc1cccc(F)c1 409116756 MCOXAUZTAHNJCQ-ZDLGFXPLSA-N 454.295 5.669 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc(OCC(=O)O)cc2)cc1 409175972 GMTVPBBJTZCAPD-GDLZYMKVSA-N 478.548 5.824 0 40 JKAB Clc1ccc(COc2ccc(CNc3ccc(Cl)c(Cl)c3)cc2Cl)c(Cl)c1 409207165 PYEJYZCVYFGIPA-UHFFFAOYSA-N 461.603 8.145 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 409241868 ZDAYEHYKAQMJFB-SFHVURJKSA-N 470.978 5.172 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCc1ccc(F)cc1 409337880 YPEUSARRFGWQKL-UHFFFAOYSA-N 464.562 6.450 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 409377416 HVHIORWHRRUSLM-HXUWFJFHSA-N 493.387 6.479 0 40 JKAB CC(C)(O)c1ccccc1CC[C](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 1560410003 HJGAVEYSXSDMRY-XNTDXEJSSA-N 456.993 7.171 0 40 JKAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N(c1ccccc1)c1ccccc1 650491 RCARXPUTNANFRB-UHFFFAOYSA-N 477.593 5.845 0 40 JKAB CC(=O)c1ccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4ccc(C(C)=O)cc4)cc3)cc2)cc1 683050 VBBFHAZNIHURFO-UHFFFAOYSA-N 476.532 6.263 0 40 JKAB C[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)[C@H](C)Sc2ccc(Cl)cc2)CC1 840785 LFJCEYWKZYLVDZ-HOTGVXAUSA-N 483.486 5.326 0 40 JKAB COc1cc(C(=O)N(Cc2ccco2)c2nc(-c3ccccc3)cs2)cc(OC)c1OC 882158 IFUNZLMIJLSCOB-UHFFFAOYSA-N 450.516 5.276 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2-c2ccccc2)c1 898656 NVMPGRWHZBOOQI-UHFFFAOYSA-N 461.566 5.366 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)COc4c(C)cc(Cl)cc4Cl)cc3n2)cc1 977351 KTSNINSKSVQTPM-UHFFFAOYSA-N 471.344 5.370 0 40 JKAB COc1cccc(-c2cc(C(=O)NCc3ccco3)c3cc(Br)cc(C)c3n2)c1 993374 ZDOZKJAMNVLFIC-UHFFFAOYSA-N 451.320 5.504 0 40 JKAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)c(C)c1 1320619 FTQAYMQZOKVFFB-RUZDIDTESA-N 454.353 5.618 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1 1324310 KZSAVOMLXZYRKV-UHFFFAOYSA-N 467.997 5.814 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)Nc5ccc(F)cc5)nnc4c23)C1 1339637 GZRXOJCEEDSRGU-GFCCVEGCSA-N 467.595 5.211 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1OC 1341639 UXDYFIRNOKRHPD-VWLOTQADSA-N 480.536 5.273 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)Nc3ccc(Cl)cc3)cc12 1371675 MRUWVEWBFCLFAH-UHFFFAOYSA-N 463.940 6.172 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)Cc2nnnn2C2CCCCC2)cc1 1373455 HXTCKLDWAVBBAU-UHFFFAOYSA-N 470.621 5.147 0 40 JKAB O=C(CSc1cnc2ccccc2n1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 1398071 BIHRSXPCYQZSDH-UHFFFAOYSA-N 479.936 6.324 0 40 JKAB CC(C)(C)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1 1807481 JJUPJCOANRJPAI-UHFFFAOYSA-N 488.483 7.182 0 40 JKAB O=C(Oc1ccc(-c2ccccc2)cc1Br)c1c(Cl)ccc(Cl)c1Cl 1808577 CHZKJVTUPOVNTI-UHFFFAOYSA-N 456.550 7.296 0 40 JKAB CC(C)(C)c1ccccc1OCCOCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1833783 STINAUPZHMSIRG-UHFFFAOYSA-N 477.004 6.110 0 40 JKAB CCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3cc(C)ccc3C)c(C(F)(F)F)oc2c1 1916120 NZBITSGKAGDUFS-AWEZNQCLSA-N 450.409 5.551 0 40 JKAB COc1cccc(NC(=O)c2c(NC(=O)c3ccc(C(C)(C)C)cc3)sc3c2CCCC3)c1 2072889 HDDZLHIVKALQIL-UHFFFAOYSA-N 462.615 6.438 0 40 JKAB CCOc1ccc(-c2nc(C(=O)NCCc3ccccc3)cc3c2[nH]c2ccccc23)cc1OC 2120387 FXPDAQKAJQVLMP-UHFFFAOYSA-N 465.553 5.763 0 40 JKAB biogenic CCCc1c(C)c2ccc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cc2oc1=O 2124175 HQGDOLBKDPBGTK-SANMLTNESA-N 499.563 5.497 0 40 JKAB biogenic CC1(C)Cc2c(sc3nc(SC/C=C/c4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 2235530 VKBKWSUVSVZVCI-FMIVXFBMSA-N 460.624 6.104 0 40 JKAB COc1ccc(-c2cn3c(C(=O)Nc4cccc(C)c4)c(-c4ccccc4)c4c3n2CCCC4)cc1 2352330 XVTHZQWVXUIBTG-UHFFFAOYSA-N 475.592 6.980 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)cc1 2414165 BXAJLAGTOPORFG-QHCPKHFHSA-N 463.892 5.382 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2c(C)cc(Cl)cc2C)cc1 2429833 WJTYLTXJRAQRPR-UHFFFAOYSA-N 462.977 6.202 0 40 JKAB COc1ccccc1-c1coc2cc(OCC(=O)c3ccc(Br)cc3)ccc2c1=O 2431719 IPHYOANSECDPLV-UHFFFAOYSA-N 465.299 5.493 0 40 JKAB biogenic Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2-c2ccc(C)cc2)cc1 2446038 TXRATVJYNVCBSB-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CCCOc1ccccc1[C@H]1SCC(O)=Nc2c1c(-c1ccccc1)nn2-c1ccccc1 2446046 KAQFXBTZCKLTND-AREMUKBSSA-N 455.583 6.752 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccccc2Cl)cc1 2450368 YUSQUSHXQXVUCT-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB Cc1ccccc1-n1c(SCCCC(=O)Nc2c(C)cccc2C)nnc1-c1cccnc1 2619037 RXHMXJMYDHCGFE-UHFFFAOYSA-N 457.603 5.766 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(F)cc4)n2)Cc2ccccc2O3)cc1 2691152 XZPDGNQWZZXOLW-UHFFFAOYSA-N 457.530 6.018 0 40 JKAB COc1cc2c(=O)c(C(=O)c3ccc(Cl)cc3)cn(Cc3cccc(F)c3)c2cc1OC 2691855 OJYDPTBHHOFLQG-UHFFFAOYSA-N 451.881 5.091 0 40 JKAB O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1Cc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 2729962 OHMOUVAXIFXHLY-JOCHJYFZSA-N 498.435 5.520 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 2916734 CWDIAJGVSMONCE-JWQCQUIFSA-N 484.943 5.239 0 40 JKAB O=C(CSc1nc2ccccc2c2nc(-c3ccccc3)nn12)c1ccc(Cl)c(Cl)c1 2968997 DSMLBXUOJRFUAU-UHFFFAOYSA-N 465.365 6.226 0 40 JKAB Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1Br 3100305 BCLIAKOSVJNJOP-UHFFFAOYSA-N 475.346 5.448 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)COc1cccc(C)c1 3101023 HDYYBDAQZYMQAV-UHFFFAOYSA-N 459.329 5.580 0 40 JKAB COc1cc(OC)c(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1OC 3235599 DJOVDDJLPAWVAH-UHFFFAOYSA-N 492.553 5.093 0 40 JKAB O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1N1CCC(Cc2ccccc2)CC1 3237289 PEKOYLMRFPFLPO-UHFFFAOYSA-N 493.028 6.287 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)c1ccccc1Br 3241529 PJTLIEHUCMTYRH-UHFFFAOYSA-N 468.351 5.811 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nnc2-c2cccnc2)c(C)c1 3260877 JQKDGJHNBZASNU-UHFFFAOYSA-N 485.400 5.379 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2cccc3ccccc23)c2cccc(C(F)(F)F)c2)c(C)c1 3315373 UVMCIVGKRMJJNP-UHFFFAOYSA-N 483.555 7.179 0 40 JKAB Cc1ccccc1N(C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1nc2ccccc2s1 3336941 CUKGJXQIEFICQZ-UHFFFAOYSA-N 478.495 7.862 0 40 JKAB CCOc1ccc(-n2c(SC3c4ccccc4-c4ccccc43)nnc2-c2ccccc2Cl)cc1 3359332 SJFZKEZPJRLGHM-UHFFFAOYSA-N 496.035 7.849 0 40 JKAB C[C@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N1CCCc2ccccc21 3427659 FBKKUJBAZHAIOS-IBGZPJMESA-N 488.588 5.445 0 40 JKAB O=C(Nc1nnc(SC(c2ccccc2)c2ccccc2)s1)Nc1cccc2ccccc12 3661743 HFFKSPYSKXWUSJ-UHFFFAOYSA-N 468.607 7.217 0 40 JKAB CCCOP(=O)(OCCC)[C@H](Nc1ccc(Br)cc1)c1c[nH]c2ccccc12 4013152 ZMPPYHAKWRHONS-NRFANRHFSA-N 465.328 7.087 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c23)cc1 6157168 ZEGHAYMYZVNQRT-UHFFFAOYSA-N 485.996 7.127 0 40 JKAB O=C(Nc1cccc(Br)c1)C(F)(F)C(F)(F)C(=O)Nc1cccc(Br)c1 8398316 XGELZDOQFZBLSQ-UHFFFAOYSA-N 498.068 5.059 0 40 JKAB Cc1ccc(-c2c(-c3nnnn3-c3ccc(C)cc3)cnn2-c2ccc(Cl)c(Cl)c2)cc1 8445458 ZUCALGHIUASKFP-UHFFFAOYSA-N 461.356 6.106 0 40 JKAB CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3OC)CC2=O)cc1 8606592 QVPLPGPXQSZGHT-HXUWFJFHSA-N 471.557 5.043 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)n2)c(OC)c1 8684503 YWDBYHUDPHQOOH-UHFFFAOYSA-N 473.579 6.356 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc1 8831140 OHSQCJZEAGMYBU-UHFFFAOYSA-N 473.598 6.417 0 40 JKAB CCCCCOC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3cccc4cccnc34)cc12 8870372 WYZIPOVBSLITJS-UHFFFAOYSA-N 466.559 5.746 0 40 JKAB Nc1c(C(=O)OC[C@@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(OCc2ccccc2)cc1 8871976 BPXJCGKGCQOGDK-QFIPXVFZSA-N 494.551 5.071 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc(C)c(F)c4)nn3)s2)cc1 8875816 ZKFHTAQIHZCDCR-UHFFFAOYSA-N 480.590 5.762 0 40 JKAB COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)N2CCCC2)c1C 8926605 XVNUDXLMAYOBRV-UHFFFAOYSA-N 499.416 5.184 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3ccc(-c4ccccc4)cc3)c3ccccc32)c1 8927840 DPWSMSMLOKFNIR-HKBQPEDESA-N 461.561 5.978 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nnc1-c1cccs1 8965848 WVTKUOGUKAQSQM-HNNXBMFYSA-N 469.617 5.151 0 40 JKAB COc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@H]3c1ccccc1 8970026 YVHQIFJEVMNOCT-XMMPIXPASA-N 456.505 6.239 0 40 JKAB CC(C)(C)C(=O)NC(=S)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 9064770 PXYSUWQTGWNTPC-UHFFFAOYSA-N 466.788 5.770 0 40 JKAB CCCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 9119263 RDJXJFGLKDWMLV-UHFFFAOYSA-N 484.637 5.716 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1 9159754 KMBIXYYYWDZLEP-HHHXNRCGSA-N 482.580 6.514 0 40 JKAB CC1=C[C@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 9192387 QHLZOLPSJGBTLZ-CWBXHPNXSA-N 496.529 5.409 0 40 JKAB COc1ccc(CCNC(=O)CCc2c(C)c3cc4c(C(C)(C)C)coc4cc3oc2=O)cc1 9199092 HVXWTQIPLFEEHA-UHFFFAOYSA-N 461.558 5.445 0 40 JKAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nncn1-c1ccccc1F 9208321 DHOVMUVXHYJUOO-UHFFFAOYSA-N 456.930 5.071 0 40 JKAB C[C@H](c1nnc(SCc2cc3ccccc3nc2Cl)n1-c1ccc(Cl)cc1)N(C)C 9245047 MOJKCYALSYIVQZ-CQSZACIVSA-N 458.418 6.037 0 40 JKAB COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccc(Cl)c(Cl)c3)C[C@H]21 9334083 YVHANBOJQHXEHR-OAQYLSRUSA-N 460.405 5.746 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nnc1-c1cccnc1 9336205 RHLOLWASVFXVSM-RTBURBONSA-N 455.587 5.096 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1OC 9344401 NJJKQFBRHBCMHH-WUFINQPMSA-N 496.567 5.215 0 40 JKAB O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1cc(Cl)ccc1Cl 9366429 SRGGXISFTKPKHI-UHFFFAOYSA-N 479.414 5.169 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccc(OC)cc1 9368598 LAVOKBSCOSIGER-DEOSSOPVSA-N 485.971 5.945 0 40 JKAB CCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1 9374670 ARDKUJQZPFNCLD-CLCOLTQESA-N 452.579 5.817 0 40 JKAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCc1c(F)cccc1Cl 9382857 KBACMWLZHLPNBQ-UHFFFAOYSA-N 497.020 6.085 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)cc2Cl)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 9462650 ODDBKXFPIAVLFH-UHFFFAOYSA-N 488.343 7.185 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)ccc1OCCOc1ccc(C)cc1 9553452 PLBBTPIYWODWTG-QGZVFWFLSA-N 476.598 5.551 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)c(C(F)(F)F)c1)NC1CC1 9632894 BJUVXBVGIUKRIE-UHFFFAOYSA-N 487.334 5.631 0 40 JKAB COc1ccc2ncc3c(-c4cccc(Br)c4)nn(-c4ccc(C)c(C)c4)c3c2c1 9676149 CJNHZTWCRYFNQB-UHFFFAOYSA-N 458.359 6.629 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)cc12 9712338 PFDVVGWPBNMFMV-UHFFFAOYSA-N 493.032 5.599 0 40 JKAB COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)CSc3ccccc3)nc12 9716975 CNLDAYGTJBNZAW-UHFFFAOYSA-N 451.573 5.034 0 40 JKAB CCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nc2scc(-c3cccs3)c2c1=O 9751583 NTZJURLOUZWQMZ-KBPBESRZSA-N 487.647 5.704 0 40 JKAB CCOc1ccc2nc(NC(=O)c3ccc(COc4cccc5c4OC(C)(C)C5)cc3)sc2c1 9821899 BSAPJIOVUIRNML-UHFFFAOYSA-N 474.582 6.240 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(Br)cc3)c3cc(Cl)ccc32)cc1 10059110 ZATTUPQLKRZFBU-XMMPIXPASA-N 484.777 5.418 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)NCCCOC(C)C)cc1 10060166 LEMFAPAWHNFQJH-PMERELPUSA-N 495.623 5.620 0 40 JKAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3ccccc3C)[nH]2)cc1 12112528 LQPFMEIHAPTKBH-UHFFFAOYSA-N 477.611 5.257 0 40 JKAB CCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 12195509 JLYGZSAKRXBBSH-ILBGXUMGSA-N 497.820 7.134 0 40 JKAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1cc(Cl)c(Cl)cc1Cl 12311986 UGMSHPYIUVKKHP-UHFFFAOYSA-N 460.748 6.214 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1cccnc1)C(=O)Cc1c[nH]c2ccccc12 12474842 AOAXWYHDVNJVJL-GDLZYMKVSA-N 480.612 5.324 0 40 JKAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1ccc(C)cc1 12489100 CYFCPBJBCNWSFM-RUZDIDTESA-N 491.657 5.174 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(N3CCOCC3)n2-c2ccccc2)c2ccccc2)c1 12534680 CAMUUKFZVNFOJV-RUZDIDTESA-N 499.640 5.193 0 40 JKAB Cc1ccc(-n2cnnc2SCC(=O)N(C)Cc2ccc(Cl)cc2Cl)cc1Cl 12596399 LHZZVPIMOHQRBP-UHFFFAOYSA-N 455.798 5.287 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(Oc2ccc(Cl)cc2)c1 12615352 HKYVWHUZHIOKRP-HSZRJFAPSA-N 463.921 5.408 0 40 JKAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc2cc(Cl)cc(Cl)c2[nH]1 12627630 YZGVXXBTWFNGJI-UHFFFAOYSA-N 482.418 5.512 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3ccccc32)ccc1OCc1ccc(Br)cc1 12628044 XXSMIIOBWLNKBA-MOSHPQCFSA-N 450.332 5.920 0 40 JKAB Cc1nc2cc(F)ccc2n1C1CCN(CC(=O)Nc2ccccc2Oc2ccccc2)CC1 12640316 IDQJPWULUTYDAC-UHFFFAOYSA-N 458.537 5.552 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1ccc(C2CCCCC2)cc1 12715588 BKRRWEOVGKDBFD-QHCPKHFHSA-N 497.683 7.214 0 40 JKAB CN(Cc1ccc(Br)cc1)C(=O)CSc1nnc(-c2cccc(Br)c2)o1 12812833 UKLGKYCRMZJIKJ-UHFFFAOYSA-N 497.212 5.012 0 40 JKAB Cc1c(NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)cccc1-c1nc2ncccc2o1 12857689 MNIMENJNGPIUNQ-ACCUITESSA-N 490.346 7.417 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C3(c4nnnn4C4CCCC4)CCCC3)cc2c1 13501225 MRWBAQNJIQYTFO-UHFFFAOYSA-N 486.620 5.311 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2ccccn2)cc1 13502389 PDOMIPOTMSSHNA-MHZLTWQESA-N 455.602 5.265 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1OC 13616403 RXONEUKDSPVMHK-HYBUGGRVSA-N 465.347 5.709 0 40 JKAB O=C(Oc1c(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccccc3)C2)ccc2ccccc12)c1ccccc1 13658615 CHBKPKSFXPTIFG-SSEXGKCCSA-N 496.566 7.051 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)cc1Br 13669601 ZLMUSVJZLOVVGB-UHFFFAOYSA-N 498.851 6.204 0 40 JKAB COc1cc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc(OC)c1OC 13759503 NXUVBEOXAOHUOY-LVXARBLLSA-N 464.949 5.917 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)c3)nc2c1 13843193 XXRQEDLUELTMFS-UHFFFAOYSA-N 494.060 6.876 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 14129685 DTXDGYUWFIXSAN-UHFFFAOYSA-N 487.918 6.161 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 14273076 QIIBBLOITGEKNA-AWEZNQCLSA-N 469.324 6.398 0 40 JKAB CCC(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Cl)cccc34)cc2Cl)CC1 14273405 HQITZCGRQPDTKB-UHFFFAOYSA-N 456.373 5.458 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1ccc(-c2ccc(Br)cc2)o1 14275210 IRLZMMDWUFWTMN-UHFFFAOYSA-N 486.174 5.848 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 14291033 NZUXNVBPTUUINB-UHFFFAOYSA-N 492.063 5.977 0 40 JKAB CC(=O)N1CCc2cc(NC(=O)COc3cc4oc(=O)cc(-c5ccccc5)c4cc3Cl)ccc21 16461683 FQLJGGQWLWLZQA-UHFFFAOYSA-N 488.927 5.040 0 40 JKAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1Cl 19820268 UASUVGQBYNBUAV-GOTSBHOMSA-N 459.933 5.005 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2nc(-c3ccc(OC)cc3O)cs2)cc1 19851156 KWLXIPNNPXYEEA-DEOSSOPVSA-N 457.555 5.889 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccc(C)c(C)c2)cc1 19934437 LJTHWDKZEXTFGW-SANMLTNESA-N 462.615 5.001 0 40 JKAB O=C(CSCc1ccccc1Br)Nc1ccc(Cl)cc1C(=O)c1ccccc1 20242052 AIJSQXWLCMNBKP-UHFFFAOYSA-N 474.807 6.205 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)nc2c1 20342427 XXVDIDXZUMLMCN-MRXNPFEDSA-N 450.991 7.393 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)cc3)nc2c1 20353236 JIHVHAPNECXCLW-CQSZACIVSA-N 498.435 7.442 0 40 JKAB Cc1ccc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 20495422 LZNWDGKFBAUNGJ-QGZVFWFLSA-N 483.461 5.029 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)ccc3o2)c1 21579335 UAMBNBXTHMVUQQ-JLHYYAGUSA-N 484.939 7.377 0 40 JKAB Fc1ccc(COc2ccc(Br)cc2CNn2c(-c3ccncc3)n[nH]c2=S)cc1 22110864 YAAHUNGJWAZHGX-UHFFFAOYSA-N 486.370 5.227 0 40 JKAB O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cccc2c(Br)cccc12 22739239 BNPGFFQCPIEJQF-UHFFFAOYSA-N 482.447 5.715 0 40 JKAB Cc1cc(C)c2nc(-c3ccc(C)s3)cc(C(=O)Nc3nc(C)c(C(=O)N(C)C)s3)c2c1 28226911 QGQRHPWECHTXGI-UHFFFAOYSA-N 464.616 5.608 0 40 JKAB Cc1ccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Sc2ccc(Cl)cc2)cc1 28288788 RWOMKVXYIWGSSQ-UHFFFAOYSA-N 492.069 7.443 0 40 JKAB Cc1cc2oc(C(=O)NC[C@H](c3ccccc3Cl)N3CCCCC3)cc(=O)c2cc1Cl 28288921 SCYCEOOQSQTWDW-HXUWFJFHSA-N 459.373 5.365 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1cc(Br)c(O)c(Br)c1 32116371 FSEBHSIAOSDROQ-UHFFFAOYSA-N 469.944 5.242 0 40 JKAB O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCC(c2nc3ccccc3s2)CC1 32622516 JCPUOBPCBALFCS-UHFFFAOYSA-N 468.376 5.734 0 40 JKAB O=C(Nc1ccc(F)cc1F)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1 33026436 KXQGDLYSTSDIAM-UHFFFAOYSA-N 472.904 5.562 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2Cl)nc2cc(-c3ccccc3)sc2c1=O 33278151 PVOVSJMSPJOXMN-UHFFFAOYSA-N 455.992 5.529 0 40 JKAB CCCCc1ccc(N2C(=O)/C(=C\c3ccccc3OCc3ccccc3Cl)SC2=S)cc1 35039231 MNXAOKVTYKXZKM-KOEQRZSOSA-N 494.081 7.667 0 40 JKAB CCOc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 38754052 METSSRHSJNCTJJ-UHFFFAOYSA-N 472.994 5.086 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3ccccc3)n2-c2ccc(OC(F)F)cc2)cc1 44088127 DWOKQDYTUDVVOK-UHFFFAOYSA-N 481.524 5.880 0 40 JKAB CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 44840718 XULLXOPVNGPIIP-KRWDZBQOSA-N 472.994 5.670 0 40 JKAB CCc1ccc(-c2c(C(=O)NCCCN3CCCC3)sc3c2cnc2ccc(Cl)cc23)cc1 45943989 XFBZDOABFFNZGE-UHFFFAOYSA-N 478.061 6.548 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1 57315868 WEUAYKYLDLCXQS-NTCAYCPXSA-N 483.524 6.420 0 40 JKAB NC(=O)c1ccc(CSc2ccc(C(=O)O[C@@H](c3ccccc3)c3ccccn3)cc2)cc1 58133022 RADSLKLMYFOBTF-VWLOTQADSA-N 454.551 5.419 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)COc3ccc(Cl)cc3)sc3c2CCCC3)cc1C 58886065 UDQGUACUFUMBMN-UHFFFAOYSA-N 469.006 6.167 0 40 JKAB Cc1cccc(N2CCN(c3nc4c(-c5cccc(Cl)c5)nnn4c4ccccc34)CC2)c1 67262711 BTPFHQBTHWOEES-UHFFFAOYSA-N 454.965 5.233 0 40 JKAB CCOc1ccc(-c2cc3c(=O)n(Cc4cccc(Br)c4)ccn3n2)cc1Cl 72329622 SGOORIUAOQSSIK-UHFFFAOYSA-N 458.743 5.026 0 40 JKAB COc1ccc([C@H]2CC(c3cccc(Br)c3)=N[C@H](c3ccc(C(=O)O)cc3)N2)cc1 80324794 NALQCYGLPHQSLE-FYYLOGMGSA-N 465.347 5.378 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1cccc(Cl)c1Cl 102648015 PLHIVJNSNFADJU-AREMUKBSSA-N 485.455 8.366 0 40 JKAB COc1cc(OC)c([C@@H]2C3=C(O)C[C@@H](c4ccc(O)cc4)CC3=Nc3onc(C)c32)cc1OC 102726592 DDIRAZDKXCUYPC-OWJWWREXSA-N 462.502 5.322 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)cc(Br)c1OCc1ccc(C)cc1 106975236 IWOJYRMNLZOVFK-UHFFFAOYSA-N 491.223 6.720 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(Br)c2)cc(I)c1OCC 107950026 UUJWVVVXRIVRIZ-UHFFFAOYSA-N 490.135 5.103 0 40 JKAB Cc1ccc2nc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)sc2c1 108214074 KYLVUYIHMULTBZ-UHFFFAOYSA-N 452.413 6.253 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1 108879123 PPPMMRLXRFQCQC-LWYYNNOASA-N 466.676 6.351 0 40 JKAB CSc1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 113934582 NDEARCBXPZVDFT-UHFFFAOYSA-N 475.035 5.513 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cc(C)cc(C)c1 222501931 OMLZRXLIIVOTEG-OFVILXPXSA-N 470.679 5.267 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222539370 DGZUCSNDVLSUBV-GDLZYMKVSA-N 486.656 5.349 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 222556119 QKMZRQNTFWHTJI-PMERELPUSA-N 498.667 5.635 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1 222951838 IMINMGXFTIHXJT-SANMLTNESA-N 497.466 5.948 0 40 JKAB C[C@@H](NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222990689 SVYVBVSNERLWJD-MRXNPFEDSA-N 483.461 5.296 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 223126155 DJBICCISHXNHKW-SANMLTNESA-N 467.053 6.087 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccc(Cl)cc2)cc1C 223176490 VLGYHCFILYYLSW-FQEVSTJZSA-N 497.060 5.518 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 223181080 CSCDHZNEIGNOPS-QFIPXVFZSA-N 461.071 5.604 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 223181141 CSCDHZNEIGNOPS-JOCHJYFZSA-N 461.071 5.604 0 40 JKAB COc1ccccc1CNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223354283 QLKDTNADPPYFTI-SSEXGKCCSA-N 478.592 5.324 0 40 JKAB CC(C)c1ccccc1OCCNC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 223788296 HXTZRSPIGRFZKG-UHFFFAOYSA-N 472.994 5.073 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 223814849 BNWYMJFKRAXUAZ-QGZVFWFLSA-N 479.473 5.703 0 40 JKAB Cc1ccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 223832472 NPWWRPHUPFDHIF-UHFFFAOYSA-N 465.059 5.483 0 40 JKAB Cc1nc(NC(=S)NCC2(c3ccccc3)CCCC2)c(Br)cc1Br 223971286 YIECDQKJFNSECJ-UHFFFAOYSA-N 483.273 5.713 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)cn1 224018070 XHQWBUHNGMYXEH-SFHVURJKSA-N 459.059 5.149 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1cccc2ccccc12 224062766 AMQCCKYYQCNDDS-WJOKGBTCSA-N 492.663 6.247 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)c1 224244917 POXGRFWVULQABA-ZEQRLZLVSA-N 454.555 5.056 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1C 224281268 ORTHMYGOJQAWGE-LOSJGSFVSA-N 469.566 5.834 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224289474 KHTXVUBQMXEIHX-AREMUKBSSA-N 460.593 5.231 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 224491678 AIXKSSBPROODLO-QHCPKHFHSA-N 493.500 6.093 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1cc(C)cc(C)c1 224533458 KXIKXCYDJVVCOD-UHFFFAOYSA-N 477.910 7.206 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C)c(C)c1 224578633 JAXUXJAYRHNUTD-UIOOFZCWSA-N 454.599 5.675 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCc1cccc2ccccc12 224638752 PUJHTGKMKUSNKD-MUUNZHRXSA-N 456.630 5.681 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224663409 BXSGWJLICIHHRZ-HSZRJFAPSA-N 495.516 6.115 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)cc1 224679751 RTCNPPPBNRLDLA-OAQYLSRUSA-N 468.663 5.103 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1CN(C)S(=O)(=O)c1ccccc1 224812386 DMRKNTBSNIRTPO-UHFFFAOYSA-N 472.994 5.120 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224871248 PNRCYRXCHHSQHS-LJQANCHMSA-N 489.487 6.355 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224951082 KZKWMIIZTXJUMG-UHFFFAOYSA-N 453.723 6.677 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCOc1ccc(OC)cc1 225057042 HKTFVHVZXLTNCU-MHZLTWQESA-N 480.649 5.419 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225124337 WRGWWSOACSMNLS-YADHBBJMSA-N 485.628 5.221 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(OCCSc2ccccc2)cc1 225276812 UUDOHLIRLPBNJU-UHFFFAOYSA-N 479.652 6.254 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(CC)cc1 225357850 GWOXKSUOWXZRPT-QHCPKHFHSA-N 463.449 5.822 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 225365416 QVJVPBQCXBKKBG-GDLZYMKVSA-N 470.657 5.711 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 225479909 BHRSKIROSPIQNZ-QHCPKHFHSA-N 461.433 5.792 0 40 JKAB Cc1cccc([C@H](NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)c2ccccc2)c1 225598186 CRUJMEVMLPWSDQ-HHHXNRCGSA-N 464.631 5.064 0 40 JKAB CC[C@@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccc(C)cc1C 225716337 VDKWSYRACXUTCC-AREMUKBSSA-N 458.671 7.270 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 225717246 ILFONRRTXCOOBO-ZHRRBRCNSA-N 465.421 5.267 0 40 JKAB CN(c1ccc2sc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2c1)S(C)(=O)=O 226091029 XLNLVTCCDXJFIG-UHFFFAOYSA-N 496.454 5.587 0 40 JKAB Cc1cc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c(C)s1 257240661 HUNWZSFIHPAADK-AREMUKBSSA-N 491.097 5.237 0 40 JKAB Cc1nc2ccc(Cl)cn2c1C(=O)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257341125 ZIXDCFXDYSHVQA-QGZVFWFLSA-N 452.917 5.034 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCCC[C@H]3C)n2)cc1 260710358 GUVDQHRFHKRXDL-HXUWFJFHSA-N 452.672 5.031 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSCc2ccc(Cl)cc2)ccc1C 408547385 JANDCNJASIQJBC-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 408576448 UWRZLMPOPAYXIY-MUUNZHRXSA-N 487.625 5.195 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(OC(C)C)cc1)S(=O)(=O)c1ccccc1 408616643 AUWRLDIZGYSCQR-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)CC1=O 408639884 HKNUSVGJWOLEFG-OAQYLSRUSA-N 472.585 6.301 0 40 JKAB Cc1ccc(Cl)cc1-n1nc(C(=O)Nc2ccc(Cl)cc2Cl)nc1-c1ccc(F)cc1 408694816 MPKUPZWQWYIAKH-UHFFFAOYSA-N 475.738 6.594 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]23)cc1 408729634 BQECNGOOQRIGNT-QWMXJGQVSA-N 493.559 5.142 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)S1 408810296 JKTKGKARVRZZKN-UHFFFAOYSA-N 479.553 5.493 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1Cl 409003971 MWZNDCAWHKMIKF-UHFFFAOYSA-N 475.825 5.609 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccccc4F)c(OCC)c3)C(=O)O2)cc1 409008770 GPDUGGFPTUGCHT-HAHDFKILSA-N 461.489 5.547 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C1=O 409008927 AJOZYRREQJUIET-BRABVMKYSA-N 496.426 7.016 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OCc1cccc(C)c1 409023036 FTRWLDOOOQGDDV-XKZIYDEJSA-N 477.944 5.979 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Cl)c1OCc1cccc(F)c1 409123987 GGDLMZPUSXLUEO-XDHOZWIPSA-N 465.930 5.140 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccc(Cl)cc1 409127716 JNGJGMRCRUNBQI-OEAKJJBVSA-N 472.006 6.544 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(CC(=O)NC3CCCCC3)c12 409145413 IAZMWENBEFPJDX-XKZIYDEJSA-N 467.635 5.345 0 40 JKAB COC(=O)c1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1 409167836 NXOBBNZFZCHPHN-MUUNZHRXSA-N 462.549 6.147 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C1=O 409210046 JFNSRHPEMNHCCP-XKZIYDEJSA-N 466.534 5.208 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)C1=O 409210355 KJSQOKWWUIUOFY-UCQKPKSFSA-N 462.571 5.378 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O 409216471 LLKUVEHURXLVNQ-PKFJFBDISA-N 498.604 6.221 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccccc4)c(Cl)c3)C2=O)cc1 409241681 LNSCAGQXEAJRCA-LPYMAVHISA-N 467.352 5.974 0 40 JKAB CC(C)OC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 409344014 JOHXGYWDGPVVRY-LYWOHPCHSA-N 489.571 5.675 0 40 JKAB COc1cc(CCc2nc(-c3ccc(Cl)cc3OC(C)C)ccc2C(=O)O)cc(OC)c1OC 585265340 KDNCHFWCXPBYEG-UHFFFAOYSA-N 485.964 5.698 0 40 JKAB CC(C)[C@@H]1C[C@H](c2cccc(F)c2)CO[C@H]1c1ccc(OCC(=O)NC2CCCCCC2)cc1 585293253 SRVABMYXJMBOTQ-HTZJHERLSA-N 467.625 6.561 0 40 JKAB Cc1c(C(=O)N2CCCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)oc2c(F)cccc12 643587650 JZWQLJOEPVAQPZ-UHFFFAOYSA-N 492.635 7.256 0 40 JKAB O=C(N1CCC[C@@H](Cc2cccc3cnccc23)CC1)C1(Cc2ccc(F)cc2)CCOCC1 1848357552 BYBWMSZOELYBHF-JOCHJYFZSA-N 460.593 5.585 0 40 JKAB O=C1N[C@@H](Cc2ccccc2)COCCCCN(Cc2ccc(Cl)cc2)CCOc2ccccc21 2037989174 YIQVVFGFPMFZQI-SANMLTNESA-N 493.047 5.373 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(OCC(C)C)c3ccccc23)NC(=S)N1 666673 IAPJALYAMORFNO-RUZDIDTESA-N 459.615 5.615 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccc(Cl)cc3C)[C@@H]2c2ccccc2OC)cc1 720731 OBGZGQXZAIQABT-BJKOFHAPSA-N 465.933 5.369 0 40 JKAB O=C(Nc1cc(Cl)ccc1O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865883 CRZYYTCVZLFJIZ-ZWNOBZJWSA-N 477.295 5.870 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3O)nnc2-c2ccc(Cl)cc2)cc1 925191 REBNBKCGYGJANU-UHFFFAOYSA-N 466.950 5.033 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)c3ccccc3Cl)cc2c1 1366919 ZRJHZKPYXMIKME-UHFFFAOYSA-N 452.963 5.484 0 40 JKAB C[C@@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccccc1 1441077 RXKIFPMKGZZJJH-OPXMRZJTSA-N 495.756 5.877 0 40 JKAB O=C1N(c2ccc(Cl)cc2)C(=O)[C@@]2(SC=NN2Cc2ccccc2)N1c1ccc(Cl)cc1 1620856 LGAPDRNUXCXQAP-QHCPKHFHSA-N 483.380 5.813 0 40 JKAB CCCC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1 1782019 ZRNBIMMEUCRHSP-UHFFFAOYSA-N 471.225 6.072 0 40 JKAB CCCSc1nc2c(c(=O)n1Cc1ccccc1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2 1867822 BGYZZEGIPQAMBX-GDLZYMKVSA-N 458.671 6.855 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccc(C)cc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC)cc1 1901832 LHXUJVWEFRBMGF-LJAQVGFWSA-N 459.630 6.752 0 40 JKAB biogenic O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccc(Cl)cc1Cl 1952129 YSYNDSBIQHFJMX-UHFFFAOYSA-N 462.130 6.816 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)[C@@H](C)Oc1ccccc1 2072918 JSAQKGBUKRADSJ-CQSZACIVSA-N 474.376 5.760 0 40 JKAB Cc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)c(C)c1 2087824 ZGFYEZXHAPUMDE-UHFFFAOYSA-N 471.170 5.144 0 40 JKAB COc1ccc(-c2nc(C(=O)NCCc3ccccc3)cc3c2[nH]c2ccccc23)c(OC)c1 2126911 FMOJTWXIGFJQBH-UHFFFAOYSA-N 451.526 5.373 0 40 JKAB biogenic O[C@H](CN1CCCCC1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2292371 KYVZWQPTHIXSGT-HHHXNRCGSA-N 460.621 6.975 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@](C)(CC)OC3 2294475 PBRVACLDPWIOJH-VWLOTQADSA-N 472.676 6.370 0 40 JKAB CC1(C)C(=O)[C@@](C)(Cc2ccc(Br)cc2)C(=O)O[C@@H]1c1ccc(Br)cc1 2312659 MIQOXYZDVDPVMC-DYESRHJHSA-N 480.196 5.654 0 40 JKAB CN(C(=O)CSc1nnc2c3c4c(sc3nc(-c3ccccc3)n12)CCCC4)c1ccccc1 2330327 IOGCVTFBJNYKOZ-UHFFFAOYSA-N 485.638 5.640 0 40 JKAB COc1cccc(-c2c(NC(=O)c3ccc(Cl)cc3Cl)n(-c3ccccc3)nc(C)c2=O)c1 2340587 GJYANXHOGYSBNW-UHFFFAOYSA-N 480.351 5.776 0 40 JKAB Cc1ccc(Nc2nnc(-c3ccc(C)c(CN4C(=O)c5ccccc5C4=O)c3)c3ccccc23)c(C)c1 2348150 ZWBRJKJFWWJSFB-UHFFFAOYSA-N 498.586 6.762 0 40 JKAB CCCCc1nc2sc3c(SCC(=O)Nc4nccs4)ncnc3c2c2c1CCC2 2439390 QMSWFIAZJVHVLG-UHFFFAOYSA-N 455.634 5.258 0 40 JKAB COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(F)c2)cc1 2441553 ASSIVCAYYOBDFP-UHFFFAOYSA-N 478.549 5.033 0 40 JKAB COc1ccc(Br)cc1C(=O)Oc1c(Cc2ccccc2)c(=O)oc2ccccc12 2443115 UAZYCCRKFXBNRP-UHFFFAOYSA-N 465.299 5.374 0 40 JKAB COc1cccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)c1 2444817 GCLHGLPDBCUEPV-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1cc(OC)ccc1OC 2448045 PYQHOMNQWKYPMS-FOPBOCKXSA-N 482.561 6.301 0 40 JKAB Cc1cc(-c2nnc(SCc3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)nc(Cl)n1 2559302 KATFDLCKNBYDBJ-UHFFFAOYSA-N 462.793 6.285 0 40 JKAB Cc1cc(C)cc(N(C(=O)c2ccc(OC[C@H]3CCCO3)cc2)c2nc3ccccc3s2)c1 2624991 JQYSJRFGOCVDCC-HSZRJFAPSA-N 458.583 6.449 0 40 JKAB CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)NCCc2ccccc2)cc1 2717589 XGPSPVQIXIJNTF-SANMLTNESA-N 490.669 5.362 0 40 JKAB O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1ccc(-c2ccc(Br)cc2)o1 3049801 RLPSIPPQGUAGIH-YVLHZVERSA-N 463.114 6.360 0 40 JKAB O=C1/C(=C\Nc2nc3ccccc3s2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 3168654 WISYFXLQDXUQNL-SSZFMOIBSA-N 465.456 5.955 0 40 JKAB O=C(COc1c(Br)cc(Br)c2cccnc12)Nc1ccccc1Cl 3257784 QKUOXDSEVBWSFV-UHFFFAOYSA-N 470.548 5.431 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1OC 3286249 WSMGDEKVOGNCGS-UHFFFAOYSA-N 456.498 5.127 0 40 JKAB CCC[C@H](CNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)c1ccc(Cl)cc1Cl 3302411 AMQJYJBCMKXNLM-CQSZACIVSA-N 489.428 6.317 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2ccc(Cl)cc2c1=O 3442680 PSKLMJIFISDKRF-UHFFFAOYSA-N 478.017 6.104 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C 3530407 YUFNXMFKGCGYKS-KRWDZBQOSA-N 470.956 5.998 0 40 JKAB O=C(CSc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccc2c(c1)OCO2 3581853 LTEXJPIVJSFFON-UHFFFAOYSA-N 450.947 5.803 0 40 JKAB CCCCN(CCCC)CCCOc1c(C)cc(C(=O)c2cc(=O)c3ccccc3o2)cc1C 4215115 DYGLNTZLBQBOPT-UHFFFAOYSA-N 463.618 6.312 0 40 JKAB in-man C[C@H](Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)C(=O)OC1CCCCC1 4289753 NCXQSWRUTROMII-HNNXBMFYSA-N 487.346 5.991 0 40 JKAB O=C(NCCc1ccccn1)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12 6191251 SXKMOCXYUUTWEY-UHFFFAOYSA-N 456.760 6.230 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2c(C)cccc2C)n1-c1ccccc1 6443354 MBMOKOYAJNLATL-LJQANCHMSA-N 458.587 5.679 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)sc2c1CC[C@@H](C)C2 6599744 PGWKPFAKQYLHBT-CQSZACIVSA-N 479.627 6.011 0 40 JKAB COC(=O)c1c(C(C)(C)C)oc2c1cc(NS(=O)(=O)c1ccc3ccccc3c1)c1ccccc12 8439212 JSZLXQTUEZWSQW-UHFFFAOYSA-N 487.577 6.624 0 40 JKAB Nc1c(C(=O)c2ccc(Br)cc2)sc2nc(-c3cccs3)cc(-c3cccs3)c12 8443100 LJULVOQORZAUNR-UHFFFAOYSA-N 497.464 7.329 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c2N)cc1 8445772 VSCFGFCOUYFCKT-UHFFFAOYSA-N 469.997 7.427 0 40 JKAB c1ccc(-c2nc(SCc3nc4ccccc4[nH]3)n(-c3ccccc3)c2-c2ccccc2)cc1 8450278 GJYUGVICRKRWTI-UHFFFAOYSA-N 458.590 7.375 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3c(oc4ccccc43)c2=O)cc1C 8604828 CUKVTYHQKJRUGC-UHFFFAOYSA-N 473.529 5.619 0 40 JKAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cccc(OCc2ccccc2)c1 8606577 XYARKCHIZAVXOF-HHHXNRCGSA-N 453.542 5.707 0 40 JKAB Clc1ccc(/C=C/c2nc3ccc(Oc4ccccc4)cc3c3c2CCS3)c(Cl)c1 8782189 UHGWLMQUCVTZIW-JXMROGBWSA-N 450.390 8.153 0 40 JKAB COc1ccccc1[C@@H]1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C)cc3)N2C1=S 8783173 CBEMFFIPAARHSN-FBILRYNDSA-N 452.579 5.495 0 40 JKAB Cc1ccccc1NC(=O)CSc1ncnc2c1sc1nc(C(C)C)c3c(c12)CCCC3 8837259 CMJOFAGWUHNBMD-UHFFFAOYSA-N 462.644 6.281 0 40 JKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 8843205 QJTYAISVDMYMCI-UHFFFAOYSA-N 475.375 7.094 0 40 JKAB Cc1sc2nc(SCC(=O)N[C@@H]3CCCc4ccccc43)[nH]c(=O)c2c1-c1ccc(F)cc1 8855997 FPYXAIUUIWUYAB-LJQANCHMSA-N 479.602 5.385 0 40 JKAB COc1cc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc(OC)c1OC 8899991 BVRJROSBTYWMGV-UHFFFAOYSA-N 488.927 6.580 0 40 JKAB COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 8952031 YCBSMEKEDOHEQI-WKQJYAATSA-N 470.738 7.178 0 40 JKAB biogenic COc1c(C(=O)NC(=S)Nc2c(C)cc(C)cc2C)cc2ccccc2c1Br 9064816 CDMGMGDCRUOCFJ-UHFFFAOYSA-N 457.393 5.663 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1 9101374 CYRFJVIRCUJMDN-UHFFFAOYSA-N 483.902 5.703 0 40 JKAB COc1ccc(CCNC(=O)Cc2c(C)c3cc4c(-c5ccc(F)cc5)coc4cc3oc2=O)cc1 9199240 BSVSLBUKDXBTOV-UHFFFAOYSA-N 485.511 5.564 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)cc2C)cc1 9237125 JNJOPZRAMUZECV-RPWUZVMVSA-N 485.613 5.358 0 40 JKAB Cc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 9345245 HBOALSRMBNQKDO-RPWUZVMVSA-N 455.537 5.443 0 40 JKAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12 9367803 MQACJSPUEDZEAJ-UHFFFAOYSA-N 478.573 7.059 0 40 JKAB COc1ccc(Nc2nc(CSc3nn(-c4ccc(F)cc4)c(=S)s3)cs2)cc1 9379137 ZCQLRJCMZLXYJJ-UHFFFAOYSA-N 462.622 6.303 0 40 JKAB C[C@H](Sc1nnnn1-c1ccc(Cl)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9390388 WYMKOVWZVIPQSE-LBPRGKRZSA-N 466.979 5.134 0 40 JKAB Fc1cc2c(c(CSc3nnc(COc4ccccc4Cl)o3)c1)O[C@H](c1ccccc1)OC2 9390936 CNRMXSYTOBNQOS-HSZRJFAPSA-N 484.936 6.341 0 40 JKAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)CSC3)cc(OCC)c1OCC 9404495 WFVBWYZLUIDPLG-UHFFFAOYSA-N 481.618 5.684 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3nnc([C@@H]4COc5ccccc5O4)o3)n2)cc1 9448761 DTVOBGLEOCLLCH-VLIAUNLRSA-N 494.598 5.387 0 40 JKAB CC(C)CC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)C1=O 9562136 RDWBUZSNHZVTEA-HSZRJFAPSA-N 459.999 5.176 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2c(Cl)ccc(C)c2Cl)s1 9616691 NUBBJOHANBMNPY-UHFFFAOYSA-N 469.419 6.026 0 40 JKAB COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)CCOc3ccccc3)nc12 9708981 SUZRYADWCUZDTO-UHFFFAOYSA-N 453.951 5.356 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc(Cl)cc1Cl 10059219 BVHMKOCWIZFYFV-MHZLTWQESA-N 476.359 6.154 0 40 JKAB CCCCCCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 12193377 QOJQDMSLGPAUBN-OFSOJUDTSA-N 486.612 6.905 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1cccnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 12338614 JRHDJLFWXPMGAQ-UHFFFAOYSA-N 484.550 5.524 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccc(NC(=O)c4cccc5ccccc45)cc3s2)cc1 12401104 CITLYVJLULJQQR-UHFFFAOYSA-N 482.674 8.292 0 40 JKAB CCOc1ccc(N[C@H](NC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(Cl)(Cl)Cl)cc1 12489077 XOIDZQZFBDSORF-JEDBISTDSA-N 465.849 6.381 0 40 JKAB O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCC(C(=O)N2CCCCCC2)CC1 12567940 QLGPCGRRPYBGOF-UHFFFAOYSA-N 476.020 5.810 0 40 JKAB CC(=O)N(C)Cc1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 12749148 WMFYIEADHBIZBB-UHFFFAOYSA-N 483.037 5.667 0 40 JKAB COc1ccc(C)cc1N(C(=O)Cc1ccc(OC)c(OC)c1OC)c1nc2ccccc2s1 12784451 HGKLRFOSTWBCDD-UHFFFAOYSA-N 478.570 5.547 0 40 JKAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12889493 YINWVFMFNQASPI-UHFFFAOYSA-N 495.548 5.174 0 40 JKAB O=C(CCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1c(Cl)cccc1Cl 12891345 SFSAJXXSSVIFQU-UHFFFAOYSA-N 481.733 5.211 0 40 JKAB O=C(COc1ccc(-c2nccc(-c3ccccn3)n2)cc1)NCc1ccc(Cl)c(Cl)c1 12961574 SMNXBGPUKCRQOF-UHFFFAOYSA-N 465.340 5.208 0 40 JKAB CCN(Cc1ccccc1)C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 13096762 KOWBUFCVTVVEHA-UHFFFAOYSA-N 474.988 5.891 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Nc3ccc(C)c(C)c3)c2)cc1 13121624 QGVGHHFWPAEUQX-UHFFFAOYSA-N 452.576 5.088 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 13497878 PHVJAVSKCPOGDE-SANMLTNESA-N 480.605 5.662 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c(OC)c1 13498328 SDTQKYLYKSVJBP-MHZLTWQESA-N 492.641 5.450 0 40 JKAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1C 13499135 WZUSHYPBRRGLCJ-AHWVRZQESA-N 492.668 5.015 0 40 JKAB C[C@H](Oc1ccccc1Cl)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 13628337 QBPLHJULMPJRTH-KRWDZBQOSA-N 450.966 6.296 0 40 JKAB CC1(C)CCc2c(cc(OCC(=O)Nc3nc4ccccc4s3)c3c4c(c(=O)oc23)CCC4)O1 13728748 XSEACXZAMLKCOI-UHFFFAOYSA-N 476.554 5.013 0 40 JKAB CC(C)CC[C@]1(CCNC(=O)C[C@@H](c2ccc(OC(C)C)cc2)C(C)C)CCOC(C)(C)C1 13815798 QLJFTIQGFQFREN-UHSQPCAPSA-N 459.715 7.121 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1C 13841887 MHYWLMXMOLXMDH-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB COc1cccc(-c2nn(Cc3ccccc3C)c(-c3cccc(OC)c3)c2Br)c1 13960443 WDPDUBGVKTUECD-UHFFFAOYSA-N 463.375 6.354 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 14154995 XGBXXKLADQHIIP-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)c1 14275724 WJCWZUKZUFYECQ-UHFFFAOYSA-N 495.604 6.810 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2 14358955 UZWXGFZHZFPLNV-GOSISDBHSA-N 493.584 5.664 0 40 JKAB CC(C)(C)c1ccc(OCC(=O)N[C@H]2CCCC[C@H]2NC(=O)COc2ccc(C(C)(C)C)cc2)cc1 15225971 LAGXTJGVVBZTCI-WMPKNSHKSA-N 494.676 5.283 0 40 JKAB CC(=O)Nc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)c1 15421771 LMLGYEYSARUYJX-UHFFFAOYSA-N 478.357 5.005 0 40 JKAB O=C(/C=C/c1cccs1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 15906464 YIBDAZBLSVXIOG-FVALRFBTSA-N 493.459 7.891 0 40 JKAB Cc1ccc([C@]2(Br)[C@@H](C(=O)c3ccccc3)SC(=N)N2c2ccccc2)cc1 16292145 ZZHXKYPAEIBZJN-FYYLOGMGSA-N 451.389 5.982 0 40 JKAB O=C(Nc1ccc(Cc2ccc(NC(=O)n3cnc4ccccc43)cc2)cc1)n1cnc2ccccc21 16545617 WOCCCTKYBYKWMT-UHFFFAOYSA-N 486.535 6.137 0 40 JKAB CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1 16638271 PTOPDXXCIHEGNG-UHFFFAOYSA-N 479.396 5.233 0 40 JKAB O=C1CC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)Oc2ccccc21 16689605 NOKWZBHCPKEKDT-UHFFFAOYSA-N 457.370 5.364 0 40 JKAB CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 16741986 NJQGUSVAEFRGCP-FQEVSTJZSA-N 478.501 5.048 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C(C)C)cc2)C2=C(O)N(C)C(=O)N(C)C2=N1 17058789 IZBQUQGULJQSHV-JOCHJYFZSA-N 458.562 5.294 0 40 JKAB Clc1ccc(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)c(Cl)c3)C2)c(Cl)c1 17197395 DFEKIJNKYDAGJE-OAQYLSRUSA-N 453.221 8.658 0 40 JKAB CCOC(=O)N1CCN([C@@H](c2cccs2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 19880311 UHPIZKGQRQSAOJ-QFIPXVFZSA-N 483.659 5.542 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(C(C)(C)C)cc3)o2)nnc1-c1ccccc1Cl 19928297 OWKXAWHABOCJAJ-UHFFFAOYSA-N 453.999 6.258 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSc3ccc(Cl)cc3)cc2Cl)cc1 20112384 AXOMMEWADALFGY-UHFFFAOYSA-N 495.453 5.625 0 40 JKAB Nc1cc(NC(=O)/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)ccc1N1CCOCC1 20154177 NXPQVOALZUSNPK-RMKNXTFCSA-N 457.452 5.036 0 40 JKAB CCOc1ccc(CCC(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1OCC 20483989 JYLUSPZGUDHQMT-UHFFFAOYSA-N 451.538 5.451 0 40 JKAB COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1 20895208 DWLOEDZPZQRBGH-UHFFFAOYSA-N 468.575 6.176 0 40 JKAB N[C@@H](CC(=O)O)[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1 21302275 OXEBLPITORULDN-LADGPHEKSA-N 470.352 5.235 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2 21343327 SOGSEKLUNHLDRU-GDLZYMKVSA-N 499.950 5.272 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(Cl)cc2C)cc1 22277554 GTMOLTZZHQDZFF-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 22428283 OGVONVDXJGLRJG-NRFANRHFSA-N 450.604 5.191 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 22520688 RESXCLOFSJDDNS-RUZDIDTESA-N 490.600 5.089 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)C2CCCCC2)cc1 22536459 BPNGKBPMQCANTP-JOCHJYFZSA-N 486.678 5.211 0 40 JKAB CN1CCN(CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@H]3[C@@H]2c2ccc(Cl)cc2)CC1 22918352 ZGYQVMZTTCMRKW-KCPQVGNHSA-N 497.470 5.364 0 40 JKAB Cc1oc(-c2cccs2)nc1CC(=O)NCc1ccc(-c2ccc(Br)cc2)o1 24499789 UFUBGRKGXCBZKH-UHFFFAOYSA-N 457.349 5.593 0 40 JKAB CC(C)OCCCn1c(SCC(=O)N2CCC[C@H]3CCCC[C@@H]32)nc2cc(Cl)ccc2c1=O 24838798 OMWWTAFETWIIIC-GCJKJVERSA-N 492.085 5.138 0 40 JKAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(-c2nc3ccccc3s2)s1 25274290 VFLNYLBAQNSGLS-UHFFFAOYSA-N 450.545 5.720 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)N1CCc2ccccc21 25390916 DAORXIKPBCZJAJ-UHFFFAOYSA-N 486.000 5.750 0 40 JKAB COc1cc(/C=C2\SC(=S)N=C2O)cc(I)c1OCc1ccccc1 27527577 QJLIEMOOYAJBBI-DHDCSXOGSA-N 483.352 5.208 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)cc1Cl 27562455 RXOOIRMXTRIUQO-DYESRHJHSA-N 451.950 6.503 0 40 JKAB CCCN(c1ccc2sc(C(=O)Nc3ccc(OC)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209309 AGUTZNVKIFOSQV-UHFFFAOYSA-N 494.638 6.076 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccccc1 30759036 CQCJMOCGRVDPJR-NDEPHWFRSA-N 484.621 5.481 0 40 JKAB CC[C@@]1(C)Cc2nc3sc4c(=O)n(Cc5c(Cl)cccc5Cl)cnc4c3cc2CO1 32096563 RBDFOULRROPENT-QFIPXVFZSA-N 460.386 5.603 0 40 JKAB CCOc1cc([C@@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2CCc2ccccc2)ccc1O 32593668 PBEFQIISTALCGP-HHHXNRCGSA-N 467.569 5.288 0 40 JKAB CCOc1cc(/C=C/c2nc3cc(Cl)ccc3o2)cc(Br)c1OCC(=O)N(C)C 32665189 LFBOCTXEFCAXHB-VMPITWQZSA-N 479.758 5.280 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3Cl)sc2c1 33000646 ADDXOWWKIIODEO-UHFFFAOYSA-N 484.002 5.941 0 40 JKAB c1cc(C2SCCS2)ccc1Oc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3 33012144 RKIMXGYKGYDBLU-UHFFFAOYSA-N 485.700 5.673 0 40 JKAB Cc1cccn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3Br)nc12 33026023 IIFKOEUQLASMDS-UHFFFAOYSA-N 480.387 5.310 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCc3ccc(Cl)cc3)nc2c1 33077628 QQEINIRRQKKQMX-UHFFFAOYSA-N 492.044 6.088 0 40 JKAB Cn1c(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)nnc1-c1ccccc1 33469790 ARJCMBQRWJMRDG-ZOVNQKHKSA-N 499.596 5.583 0 40 JKAB O=C(COc1ccc(/C=C2/C(=O)N(c3cccc(Cl)c3)C(=O)N=C2O)cc1)Nc1ccc(F)cc1 33508367 NBRFPLRUOZRHAJ-CIAFOILYSA-N 493.878 5.003 0 40 JKAB COc1ccc(C(=O)Nc2cccc(/C=C(/CCC(=O)O)c3nc4ccccc4s3)c2)cc1 33531026 VOYVZKMRCLUBFD-CYVLTUHYSA-N 458.539 5.963 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1Cl 33533467 XNXPZFIAYUITLN-MRXNPFEDSA-N 493.412 5.359 0 40 JKAB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccn1-c1cccc(Br)c1 35073933 XZXHVCGTRRSUES-WPWMEQJKSA-N 469.342 5.499 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccc(C)cc3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 35240015 XTDFQEAGDLZAKT-FQEVSTJZSA-N 460.643 7.021 0 40 JKAB CC1=C[C@@H](CN2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1 35442668 MGORCAHXIDEMCE-GSDHBNRESA-N 486.664 5.054 0 40 JKAB biogenic,in-vitro COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@]32C(=O)Nc3ccc(Cl)cc32)cc1 35983019 KPEXCNNAMOGCNT-ZJSXRUAMSA-N 466.324 5.351 0 40 JKAB CC[C@@H](NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)C12CC3CC(CC(C3)C1)C2 40033624 PRQVXKPNVGFVBW-DHUDBDOYSA-N 476.583 5.669 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN[C@H](c2ccc(C)cc2)c2cccs2)cc1 57293283 CDCWDDKAQQFUIO-HHHXNRCGSA-N 485.609 5.635 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c(CNc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)cc2c1 57712622 PQXIQSIQZVOVAR-UHFFFAOYSA-N 452.602 5.079 0 40 JKAB Cc1ncc(-c2ccncc2C)c([C@H]2CCCN2C(=O)COc2cc(C)c(Cl)c(C)c2)n1 57775374 AWIJARUWWVYQNM-JOCHJYFZSA-N 450.970 5.168 0 40 JKAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3C=C12 61997599 GSMYBZVVBLIYIV-YQIZHETESA-N 463.449 5.430 0 40 JKAB biogenic CCc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)cc1 67207316 VWMQXHTYYFMRPB-UHFFFAOYSA-N 451.324 5.169 0 40 JKAB Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 68705008 BXLDHZWMLWKVFI-UHFFFAOYSA-N 480.408 6.225 0 40 JKAB Cc1ccc2c(c1)c1c3n2CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]3CCC1 68705079 JMSIAVVTCPGHIE-YTTGMZPUSA-N 468.644 7.635 0 40 JKAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)Nc1ccccc1NC12CC3CC(CC(C3)C1)C2 70004872 WKHZYTYDUBQKCR-UHFFFAOYSA-N 479.646 5.069 0 40 JKAB COc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)C2)c1 95116034 MIZQPTZDNNNRBJ-XMMPIXPASA-N 477.973 5.437 0 40 JKAB CCOc1c(Cl)cc(/C=C2/CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1OC 96767626 IDUVOLISMXQWMZ-YBEGLDIGSA-N 452.938 5.370 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]32)c2ccc(C)cc2)cc1 101024896 SYYNQULNAGGSSA-XSLCZBKOSA-N 459.589 6.344 0 40 JKAB COc1ccc(-c2cs/c(=N/c3ccccc3Cl)n2CCc2c[nH]c3ccccc23)cc1 101379419 JDKUTPVVDHQFPR-PBBVDAKRSA-N 460.002 6.835 0 40 JKAB Cc1ccc([C@@H](O)P(=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 102704002 CXJVPNVSOOKWQM-WHQGLISVSA-N 478.654 8.134 0 40 JKAB CSc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)cc1 102759992 ZQKZWPWZSLAQMV-UODIDJSMSA-N 466.562 5.613 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c(Br)c(Br)c1O 106680320 XRMCHDPSAIAJMT-JYRVWZFOSA-N 499.180 5.162 0 40 JKAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCCC[C@@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)o1 107539091 IQRMRIJKUZIIGN-NHCUHLMSSA-N 493.608 5.454 0 40 JKAB C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)c1ccccc1 108823510 INULRELTMTYKCU-BPBCIEFSSA-N 494.636 5.749 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 108877560 FOUZHOVKULBYCM-JQIPMYIQSA-N 481.065 5.680 0 40 JKAB COc1cc(C(=S)N2CCC(C)CC2)c(Br)cc1OCc1ccccc1Cl 108907305 DEBINJKMJLDTMN-UHFFFAOYSA-N 468.844 6.098 0 40 JKAB CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)O1 118918023 NNRLQJLRICHBII-MBVAIDHBSA-N 499.736 6.412 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c(C)c1 216429272 YVSYSUPDTKITGE-NRFANRHFSA-N 450.604 5.521 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c(O)c(Cl)c3Br)N21 222673578 CFWKEYLMPKPARW-LZVXQISVSA-N 468.804 5.191 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(Br)cc4F)o3)N21 222714441 FGPNURGBBQYALD-XMDBHEJHSA-N 472.383 6.223 0 40 JKAB C[C@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222923669 PPJDTDKAAUPKNW-IBGZPJMESA-N 497.060 5.676 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 223030236 XIYJJMCOJPUNIL-IAGOWNOFSA-N 467.462 5.559 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1C(C)C 223308253 SQMJNYCXMIIAKI-FQEVSTJZSA-N 472.651 5.101 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)COc2ccc(Br)cc2Cl)cc1C(C)C 223329370 RWPZWEUAMSAZKW-AWEZNQCLSA-N 454.792 5.799 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C)cc1 223346499 YAUUPODOVIVVDC-VAVYLYDRSA-N 470.657 5.791 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1Cc1ccccc1 223374234 JRDLUADUDLKRHM-RPWUZVMVSA-N 467.623 5.655 0 40 JKAB Cc1ccc(C(=O)NCCOc2cccc3ccccc23)cc1S(=O)(=O)Nc1cccc(C)c1C 223528897 FPYVNTPRCQEWEL-UHFFFAOYSA-N 488.609 5.375 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 223596986 HXCLFPIHVCOEMY-LXFBAYGMSA-N 491.075 6.054 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 223934093 XXDHUHDMPDFQRY-HSZRJFAPSA-N 495.516 6.340 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 224144712 RBPBAXKGGUWOSM-LJQANCHMSA-N 489.454 5.249 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cc2Cl)N1c1ccccc1 224158572 OKPBRFBSSZTZTL-PKTZIBPZSA-N 465.409 6.356 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1cc(C)cc(C)c1 224195038 UTIJSCYNBGNRFT-UHFFFAOYSA-N 453.538 6.936 0 40 JKAB COc1ccc(CCNC(=O)c2ccc(OC)c(COc3ccc(-c4ccccc4)cc3)c2)cc1 224214631 YMPVCIPVOSXOQV-UHFFFAOYSA-N 467.565 5.922 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 224221653 XWIBOPHWRJDVKW-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1C 224278258 BYEGUTVEYCDRAN-DQEYMECFSA-N 468.582 5.364 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 224311008 VRVHMGXBPKTMIM-VWLOTQADSA-N 471.041 5.674 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224349135 CDMIIGZYWOXZAB-AREMUKBSSA-N 477.048 5.746 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1ccccc1OC 224577799 SKBBLQRQKDXROW-UHFFFAOYSA-N 479.882 6.597 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224593450 OYCUHGWQPMGUDR-DEOSSOPVSA-N 487.040 5.210 0 40 JKAB CSc1cccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1 224621653 STQYRLNFOKLJDK-UHFFFAOYSA-N 454.617 5.244 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1CSc1ccc(Cl)cc1 224677811 WRJQQJCLPVLZEG-UHFFFAOYSA-N 467.034 5.993 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224791885 ZWVZDGKFPTZJJQ-NDEPHWFRSA-N 488.697 5.701 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2cccc(C)c2)cc1NC(=O)C(C)C 224801338 GUJUBCIIUQXDCO-DEOSSOPVSA-N 468.644 5.379 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1)c1ccc(OC)c(C)c1 225128261 LTDDTVLXHHYKDS-HSZRJFAPSA-N 466.603 5.302 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1C 225240573 FFOCAJGPMCPXJN-SSEXGKCCSA-N 498.667 5.771 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 225255749 LEVMBYKOPRFUSZ-NRFANRHFSA-N 495.458 5.155 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 225281931 BNTRJGBQIHHSNB-KGLIPLIRSA-N 473.803 5.660 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)cc1 225350014 CGVOIYJVZFZCPT-CLJLJLNGSA-N 460.647 6.353 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(OC2CCCC2)cc1 225363930 QAEGTXUAISOHKX-SVBPBHIXSA-N 481.625 5.766 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1 225487404 DZVBGDMULSBWSK-MHZLTWQESA-N 476.592 5.069 0 40 JKAB C[C@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCC3)cc2)C1 225526712 AUSDMFCENYVUGH-NRFANRHFSA-N 455.042 6.291 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Cl)s1 225541651 GXGVMTGRKWAQLH-FGZHOGPDSA-N 471.051 5.360 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 225628229 XOEZODIIFNXRRJ-GOSISDBHSA-N 463.449 5.991 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225628705 YEDFHEFKJZLFPB-NLFFAJNJSA-N 471.085 6.292 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 225649120 UGPXLJHRBVDRRV-SFHVURJKSA-N 471.428 6.021 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225746030 VVYJPSYNJYGYJG-NDEPHWFRSA-N 456.630 5.258 0 40 JKAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3ccccc3SCc3ccc(Cl)cc3)ccc21 225770951 WHAHVIGYTPJEFL-UHFFFAOYSA-N 499.057 5.732 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)C(Cc1ccccc1)(c1ccccc1)c1ccccc1 225936126 NMDKFKUVLCBFPL-UHFFFAOYSA-N 461.483 6.753 0 40 JKAB C[C@H]1CCCCN1c1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCc2ccccc2Cl)n1 225937436 CHSDMJCKPPPBSG-MSOLQXFVSA-N 473.090 5.232 0 40 JKAB Cc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(C)cc4)=NN23)cc1 229841967 OBDHNUMKUNWKSB-DHLKQENFSA-N 461.359 5.818 0 40 JKAB O=C(Nc1ccc(Br)cc1)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(Br)cc1 245380390 YEJQQBPJHJVILR-MBZVMHRFSA-N 490.195 5.227 0 40 JKAB Cc1nc2cc(C(=O)N3CCC[C@H](c4cccc(-c5ccc(F)cc5)n4)C3)ccc2n1-c1ccccc1 257212204 CCISWWIFUDNOQF-DEOSSOPVSA-N 490.582 6.555 0 40 JKAB CCCc1ccc(OCC(=O)O)c([C@H]2C[C@](C)(NC(C)=O)C[C@@H](c3ccc(Cl)cc3)O2)c1 257234877 GVLBZTUKGHBPEO-JBRSBNLGSA-N 459.970 5.244 0 40 JKAB COCCC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(C(F)(F)F)c2)C1 257311921 ULPHPLIGTSXCCR-TUNNFDKTSA-N 455.904 5.863 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 408534631 TXMZUSUFUAENKP-UHFFFAOYSA-N 494.657 5.001 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccccc1F 408559192 XVSICWOKYHWWDM-UHFFFAOYSA-N 463.336 6.161 0 40 JKAB CCc1s/c(=N\C(=O)c2ccc(OC)c(Br)c2)n(CC)c1-c1ccc(Cl)cc1 408561532 JGIKVWYMSHAWPB-FLFQWRMESA-N 479.827 5.965 0 40 JKAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(CSc2ccc(Cl)cc2)cc1 408573349 CCORVYHOWCRDRN-UHFFFAOYSA-N 488.012 6.210 0 40 JKAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl 408654499 QQZUHBTUINSTBI-UHFFFAOYSA-N 487.726 5.183 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cc(C)ccc3C)cc2)cc1 408663109 GINGUCSHOQAGMW-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB Cc1ccc(C)n1NC(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 408676588 AWHQHTDYTCWGMX-UHFFFAOYSA-N 497.165 5.903 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cccc(Br)c2)cc1 408677115 QBTVMXNGRGCRRJ-UHFFFAOYSA-N 463.331 5.589 0 40 JKAB O=C(Nc1cccc(Br)c1)c1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1 408699153 ROQQGYKQBRCBPX-UHFFFAOYSA-N 455.262 5.227 0 40 JKAB CCN(c1ccc(C(=O)Nc2ccccc2SC)cc1)S(=O)(=O)c1ccc(SC)cc1 408701849 HAOYILVHSQDXHE-UHFFFAOYSA-N 472.657 5.598 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 409003436 GIVGAHHVIHUDHS-UHFFFAOYSA-N 492.922 5.460 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C1=O 409142445 KLORCOVTCRBBHO-FYJGNVAPSA-N 488.392 6.408 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1ccc(C)cc1 409148348 PIWGUSFTPIIZTM-ZXVVBBHZSA-N 487.621 6.642 0 40 JKAB COc1ccc(C(=O)[C@@H](OC(=O)c2cccc(NC(=O)c3ccc(C)cc3)c2)c2ccccc2)cc1 409182394 LGVIIPRRNXAFLS-NDEPHWFRSA-N 479.532 6.037 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O 409210358 JXQDPAKBVODCJR-WJDWOHSUSA-N 451.953 5.464 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 409232017 NJZLUOFNFFQXBQ-YBFXNURJSA-N 452.359 5.645 0 40 JKAB O=C1S/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N1Cc1ccccc1Cl 409236137 RITUUMCAWOPSJA-ZVHZXABRSA-N 476.960 6.719 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)cc2C)C1=O 409339923 MTHNLBJHXRGLBX-YBFXNURJSA-N 489.391 5.140 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1C 409349750 UPTQKLDNCPFDBP-UHFFFAOYSA-N 465.804 5.420 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(C)cc(C)c1)c1cc(C)cc(C)c1 409389927 RABMTECDYYLCAI-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB CCCOc1ccc(OCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)O)cc1 585265460 FKSMRRAFNACSKL-UHFFFAOYSA-N 461.562 5.002 0 40 JKAB C[C@@]1(Cc2ccccc2Cl)Cc2cc(C(=O)N(CCC(=O)O)Cc3ccccc3)ccc2O1 585267181 LPZXTJMLNNMNHD-HHHXNRCGSA-N 463.961 5.393 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1 585267607 PVSBROFIQUDRCV-HHHXNRCGSA-N 481.951 5.533 0 40 JKAB CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2ccc3cc[nH]c3c2)CC1 585270353 VIICCUFCXDLNDC-UHFFFAOYSA-N 481.640 5.878 0 40 JKAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)c1ccccc1Cl)CC2 643564720 BXNZOXOMKZBQAV-UHFFFAOYSA-N 483.052 5.606 0 40 JKAB O=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccc(F)c(F)c1)CCCCCO2 643583015 GLRUMAQSYWPWSE-UHFFFAOYSA-N 451.513 5.819 0 40 JKAB Cc1ccc(CC(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@@H]2CC(C)C)cc1 643583712 GJGMWACAPGDFDA-VWLOTQADSA-N 464.650 5.506 0 40 JKAB COc1ccc(-c2c(OC)ccc3ccccc23)c(OC)c1P(C1CCCCC1)C1CCCCC1 1857789215 IJZUTUMBEYLTNN-UHFFFAOYSA-N 490.624 8.305 0 40 JKAB CC(C)N(C(=O)CN1CCC(Cc2cccc(Nc3nccs3)n2)CC1)C1CCCCC1 2037836101 QDYZIRJVFNXXGE-UHFFFAOYSA-N 455.672 5.106 0 40 JKAB COc1cccc(CC[C@@H]2O[C@@H]3c4cc(C(C)(C)C)ccc4OC(C)(C)[C@H]3C[C@@H]2C(=O)O)c1 2037872734 HUQBLJHBEPMQBS-KELBGUDLSA-N 452.591 5.944 0 40 JKAB Cc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)c3ccccc3n2)c1 670555 CVBZHCMKVKNHKL-INIZCTEOSA-N 455.583 5.748 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 674423 AEYVVCPIKFJJFH-HIFRSBDPSA-N 460.334 5.287 0 40 JKAB CN(Cc1ccccc1)C(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 848578 ABNBVQGBGQJEPG-UHFFFAOYSA-N 462.834 5.480 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 906867 ADWJCBYBTWIWLC-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nnc(COc3cccc(C)c3)n2Cc2ccccc2)c1 916281 PGBAPJTZGVYURX-UHFFFAOYSA-N 489.597 5.206 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4 1339558 ILCZAHVKILCKBQ-AWEZNQCLSA-N 475.643 5.165 0 40 JKAB O=C(O)CCC(=O)Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 1692014 FXBIAWNQOGMOSK-UHFFFAOYSA-N 451.526 5.827 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 1728983 NIEPOSGFJWLXAW-NLRVBDNBSA-N 461.517 6.189 0 40 JKAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CSC(=S)N(CC)CC 1746561 JOBVUIQJIUZAOC-UHFFFAOYSA-N 471.069 5.544 0 40 JKAB COc1cc(OC)cc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)c1 1777162 NXLYUKRZELTPIR-UHFFFAOYSA-N 474.509 6.119 0 40 JKAB CCCOc1cccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 1834656 DIANJGNUPINJID-UHFFFAOYSA-N 456.929 7.343 0 40 JKAB O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1)c1ccc(Cl)cc1Cl 1953622 MKGNIFJMGUWFRQ-UHFFFAOYSA-N 488.585 7.458 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)c1C 2074612 MTIRYDZIUREYKA-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB CCc1c(C)sc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c1C(=O)OC(C)C 2084867 CRWGTPWCMIRJND-JOCHJYFZSA-N 453.629 6.656 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 2087661 ISZMWXSTZJJZCB-XMMPIXPASA-N 473.619 7.064 0 40 JKAB COc1cccc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2COc2cccc(OC)c2)c1 2146325 BEBPDGMDEJLWBC-UHFFFAOYSA-N 494.543 6.635 0 40 JKAB biogenic O=C(Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1)c1cccc2ccccc12 2164320 DCNIJOOEYBPYBE-UHFFFAOYSA-N 476.626 8.147 0 40 JKAB COc1c(Cl)cc(Br)cc1/C=C1\SC(=O)N(c2ccc(Cl)cc2)C1=O 2165100 BAPMGKMDFBNUQI-AUWJEWJLSA-N 459.148 6.005 0 40 JKAB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)ccc1OCc1ccc(F)cc1 2177242 OQUJOVFHAKPMJE-MUUNZHRXSA-N 486.518 6.714 0 40 JKAB COc1ccccc1[C@@H]1N(c2ccc(Cl)cc2)N=C(C(C)=O)N1c1ccc(N2CCCCC2)cc1 2177915 QOZZYENYOQJTIH-NDEPHWFRSA-N 489.019 6.267 0 40 JKAB CC(C)(C)c1ccc(-c2nn(CNc3ccccc3I)c(=S)o2)cc1 2188683 YMDSYPMELONYOU-UHFFFAOYSA-N 465.360 5.844 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3 2220986 NXSDDUQSYLQDBJ-UHFFFAOYSA-N 493.654 5.832 0 40 JKAB COc1ccc(OC)c([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 2221087 KWENIZCLSLADEX-JOCHJYFZSA-N 488.496 5.309 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(C)cc2)cc1 2242347 OQLSYOIBQVPBOP-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB CC1(C)C(=O)[C@](C)(Cc2ccc(Br)cc2)C(=O)O[C@@H]1c1ccc(Br)cc1 2312660 MIQOXYZDVDPVMC-UTKZUKDTSA-N 480.196 5.654 0 40 JKAB Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC[C@@H]4CCCO4)c3)c3ccccc23)cc1 2313984 OXKGGDUVFIWGNS-QFIPXVFZSA-N 488.613 5.115 0 40 JKAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(Br)cc2)s1 2405859 WMIBYPJAOFNDGX-SFHVURJKSA-N 482.359 5.028 0 40 JKAB CCc1cc([C@H](c2ccc(SC)cc2)N2CCC(C)CC2)c(NC(=O)c2ccccc2)s1 2551839 OAWPJRLFONLYJG-VWLOTQADSA-N 464.700 7.106 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 2594157 SOVNBXLEFCMUAT-VMPITWQZSA-N 473.743 7.116 0 40 JKAB CCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccc(OC)c(OC)c1 2618376 ROEIJWJQNSRFSC-UHFFFAOYSA-N 490.581 5.297 0 40 JKAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 2637510 MVNWMFSQDJFQJZ-UHFFFAOYSA-N 499.592 5.045 0 40 JKAB C[C@@H]1Cc2ccccc2N1CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 2642354 FPUSQQIHDWCJFM-MRXNPFEDSA-N 453.464 5.347 0 40 JKAB COc1ccc(-n2c(SCC(=O)N[C@H](C)C(C)C)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2651128 DRNDSIHNADCSNE-GOSISDBHSA-N 466.651 5.493 0 40 JKAB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4cccc(C)c4)nc4ccccc34)c2C(N)=O)C1 2739852 NCGJUHYOUOXMOC-KRWDZBQOSA-N 469.610 6.138 0 40 JKAB CC(C)(C)c1ccc(CSC2=Nc3ccccc3C3=N[C@H](Cc4c[nH]c5ccccc45)C(=O)N23)cc1 2964252 CUPBLNCTSUUDCC-AREMUKBSSA-N 492.648 6.600 0 40 JKAB Fc1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)n1CCc1ccccc1 3274286 WBHFHUCCCCWRTP-UHFFFAOYSA-N 458.389 6.926 0 40 JKAB CCOC(=O)c1c(NC(=O)c2oc3ccccc3c2COc2ccccc2)sc2c1CCCS2 3432144 LMSDRZATWYJIDP-UHFFFAOYSA-N 493.606 6.541 0 40 JKAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nc(-c2ccc(CC)cc2)n[nH]1 3448437 PQDMITQRUDNZSK-UHFFFAOYSA-N 492.626 5.670 0 40 JKAB Cc1cc2nc(-c3cccc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)c3)oc2cc1C 3764963 TZJCQYIVQKFMFA-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4c(Cl)cccc4Cl)nc3[C@@H](C)[C@H]21 3839940 SYZZWBHAUUTDCP-QUBNWVMOSA-N 479.429 5.956 0 40 JKAB biogenic,in-vitro CCOc1ccc2cc([C@@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1 4111232 HSHCLHHOHWUVPX-QFIPXVFZSA-N 481.961 5.420 0 40 JKAB aggregator Cc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@H]3c2ccc(N(C)C)cc2)cc1 6245657 AZCDAQBJDKRFIL-FTJBHMTQSA-N 469.976 5.519 0 40 JKAB O=C1[C@H](Oc2ccccc2)[C@@]2(c3ccccc3)C[C@H](c3ccccc3Cl)Sc3ccccc3N12 8452067 HYERAESFAQBMMJ-XQFUHLNNSA-N 484.020 7.267 0 40 JKAB CCCOC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc(C)c1-c1ccc(F)cc1 8454518 XYYNHAZNRWMKEJ-UHFFFAOYSA-N 469.622 6.974 0 40 JKAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1 8602280 APRHXHLLKXAQKH-OAHLLOKOSA-N 499.431 5.175 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)cc3O)nc2c1 8833348 NDQGYWBQPYJPBK-UHFFFAOYSA-N 481.961 5.552 0 40 JKAB CCOC(=O)Cn1c(SCc2ccc(OC)cc2)nc(-c2ccccc2)c1-c1ccccc1 8857238 SFXICIJGCBZILF-UHFFFAOYSA-N 458.583 6.081 0 40 JKAB CCOc1c(Cl)cc(C(=O)N(Cc2ccc(Cl)cc2Cl)C[C@H]2CCCO2)cc1Cl 8869916 ZRWBDFDHVWDELT-MRXNPFEDSA-N 477.215 6.520 0 40 JKAB CC1(C)CCc2c(cc(OCC(=O)Nc3nccs3)c3c(-c4ccccc4)cc(=O)oc23)O1 8879675 SGJXVZQMGMDVRX-UHFFFAOYSA-N 462.527 5.038 0 40 JKAB biogenic O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(I)cc1 8895271 VHGLYRNUMOXTNO-UHFFFAOYSA-N 484.668 5.090 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc(I)c1 8898835 DMFDJODVYDTJIK-UHFFFAOYSA-N 486.334 5.829 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2c(C)[nH]c3ccccc23)sc2c1CCCCC2 8922797 WXUFGZYTJGNHKG-HNNXBMFYSA-N 456.633 6.103 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2cccc(F)c2)sc1C 9158097 UYOHMFSEGOZRQC-SFHVURJKSA-N 485.334 5.518 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(Br)c3)n2-c2ccccc2)cc1 9210681 UHZSIGIEBYTUBE-UHFFFAOYSA-N 479.403 5.736 0 40 JKAB O=C(O)CCC(=O)N1N=C(c2nn(-c3ccccc3)cc2-c2ccccc2)C[C@H]1c1cccs1 9216522 LLHMWTLIGFZHQU-QFIPXVFZSA-N 470.554 5.143 0 40 JKAB Cc1ccc(CSCCNC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1 9250459 UZNKZIYWDDPUIT-UHFFFAOYSA-N 494.682 5.344 0 40 JKAB COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C)n2)ccc1OCC(C)C 9280981 GNSMXPGENBRADA-HHHXNRCGSA-N 498.579 5.906 0 40 JKAB Cc1ccc([C@H]2Oc3c(Br)cc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9301430 ZDKKUUHBMUXPHQ-JTHBVZDNSA-N 498.218 6.762 0 40 JKAB O=C(NCc1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1)c1cccs1 9369084 XRLOMIKWWXFCKM-UHFFFAOYSA-N 485.432 5.314 0 40 JKAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)CCCc3ccccc3)scc12 9381606 HALIJUFNNKDBEP-UHFFFAOYSA-N 495.988 5.239 0 40 JKAB COc1ccc(-c2cc(OC(=O)c3oc4cc(C)c(C)cc4c3C)cc3sc(=O)oc23)cc1 9430745 LBKWATPOPSQQMJ-UHFFFAOYSA-N 460.507 6.421 0 40 JKAB CC(C)(C)c1ccc(/C=C2\SC(=O)N[C@]23Oc2ccccc2[C@@H]2CC(c4ccccc4)=NN23)cc1 9431868 ZIBXVENCRJFMAM-ICLKEBOGSA-N 481.621 6.679 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)c3cccc4ccccc34)n2C2CCCCC2)c1 9469607 MTLWGWZTCCKRAA-UHFFFAOYSA-N 486.641 6.532 0 40 JKAB CCOc1cc(C(=O)Nc2nn(CC(C)C)c3nc4c(C)cccc4cc23)cc(OCC)c1OCC 9499860 HVALNXGCHXTUFI-UHFFFAOYSA-N 490.604 5.997 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1cccnc1)Nc1ccc(Br)cc1-2 9601893 NFZCOZOSOBIQBG-GOSISDBHSA-N 458.385 5.482 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3Cl)nn2[C@H]1c1cccs1 9731893 CXLIDZUHVJOTNM-NRFANRHFSA-N 477.977 5.596 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)c1ccc(Br)cc1 9790635 IZARCPVDDKZCQF-IFXJQAMLSA-N 490.398 5.389 0 40 JKAB CCOc1ccc2[nH]c(SCC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)nc2c1 10059028 YAMSVUKGXYFUIC-UHFFFAOYSA-N 453.951 6.138 0 40 JKAB CSc1ccc2nc(N(CCc3cccs3)C(=O)Cc3cccc4ccccc34)sc2c1 10097805 DSSRGXRTEGPDSL-UHFFFAOYSA-N 474.676 7.051 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)cc2)S(C)(=O)=O)cc1C 10111928 NQRQYFAGMVYWEF-JOCHJYFZSA-N 492.685 6.058 0 40 JKAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(OC(F)(F)F)cc1 10213117 HSCNIXHKFCKOMU-MRXNPFEDSA-N 481.323 5.382 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccccc4Oc4ccccc4)cc3C[C@H]2C)cc1 10327165 AZUQLGZISKZVME-OAQYLSRUSA-N 498.604 6.180 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)c(C)c1 10494316 AKIGDDHCLBBMMU-OAQYLSRUSA-N 486.015 6.320 0 40 JKAB CCN(Cc1cccc(F)c1)C(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccccc1 11216748 URPKLZCZIQZDMU-FQEVSTJZSA-N 481.641 5.094 0 40 JKAB CC[C@H](C(=O)Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)c1ccccc1 11855322 ZGJPCZJSQPYDPZ-FQEVSTJZSA-N 481.581 5.483 0 40 JKAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC(C)(C)CC)c1ccccc1Cl 12491493 XGUBJQYWCOPDJA-HSZRJFAPSA-N 491.032 5.030 0 40 JKAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)cn2)c1 12528585 PUXCJJREQUIGJM-UHFFFAOYSA-N 487.581 5.046 0 40 JKAB O=C(CCOc1ccccc1F)Nc1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1 12531013 RGARYHQEOLQPLW-UHFFFAOYSA-N 483.348 5.341 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1S[C@H](C)C(=O)N[C@H](C)c1ccc(F)cc1 12546543 BLNHUWAISUMWPB-RTBURBONSA-N 494.035 6.998 0 40 JKAB O=C(C[C@H]1OC(=O)c2ccccc21)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 12822252 JVAPSURVYAZOMM-LJQANCHMSA-N 491.352 5.035 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NC12CC3CC(CC(C3)C1)C2 12844512 MHMGUKMFBQGMFF-KWJFTMPMSA-N 461.553 5.728 0 40 JKAB CC[C@H]1CCc2nc3sc(C(=O)Nc4ccc(F)c(F)c4)c(N)c3c(C(F)(F)F)c2C1 12858062 HWBLPSCIBODPQF-VIFPVBQESA-N 455.452 5.943 0 40 JKAB O=C(/C=C/c1ccc(OCCCF)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12959606 UEBGUQKJPPGWKE-SAPNQHFASA-N 458.577 5.372 0 40 JKAB CCOc1ccc(CCN2CN(Cc3ccccc3)c3nc4ccccc4n3C2)cc1OCC 13015986 APAJHOWOKBRIIU-UHFFFAOYSA-N 456.590 5.314 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495819 JBFNUGBAVVNOQU-VWLOTQADSA-N 472.637 5.164 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCCC3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 13499057 CRRGOKLCDNXFMD-NDEPHWFRSA-N 498.675 5.712 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13499281 IWFQOFZCORNYDW-HSZRJFAPSA-N 478.666 5.573 0 40 JKAB COc1ccc(OC)c(NC(=O)c2sc3nc4ccc(OC(F)(F)F)cc4cc3c2N)c1 13564169 VLEAPPLZBQLPFW-UHFFFAOYSA-N 463.437 5.200 0 40 JKAB CCOc1cccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 13668921 RBIINOPFZLOLFZ-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c(C)c1 13678953 MHZHOKOYBRGRDG-KRWDZBQOSA-N 469.434 5.099 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13681141 OURDVFRDYVUZEA-UHFFFAOYSA-N 495.350 5.193 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)N(Cc3ccc(C(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)sc2c1 13757923 HIWNYCORFADAKL-LJQANCHMSA-N 476.063 5.816 0 40 JKAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(-c3ccsc3)c(-c3ccsc3)nc2c1 13992114 XUCSJHOXWRKNGL-UHFFFAOYSA-N 471.563 5.746 0 40 JKAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)S(C)(=O)=O)cc1 14154499 JDLKPPJYQJQVHO-SPUUMBSKSA-N 466.647 5.328 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2C[C@H](C)N(C(=O)c3ccccc3)c3ccccc32)cc1 14607253 XFRUMYKXBIMBEG-IADCTJSHSA-N 496.632 6.371 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(C(C)(C)C)cc1)N(CCCn1ccnc1)C3=O 15671145 FJTPGTCODYWECR-DEOSSOPVSA-N 455.558 5.231 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc3)ccc21 16162941 AOGYJCSXGIBQQA-UHFFFAOYSA-N 499.592 5.633 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)NC[C@H]1CCC[C@H](CNC(=O)Nc2ccc(Cl)cc2C)C1 16282570 WZPZSTGUSOJIMA-ROUUACIJSA-N 477.436 6.360 0 40 JKAB Cc1ccc(C(=O)Cn2nc(COc3ccc(Cl)cc3Cl)n(-c3ccccc3C)c2=S)cc1 16768879 JUXCYPJLOUBDNV-UHFFFAOYSA-N 498.435 6.789 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nccn2n1 16842417 RDYCIHGEQCUMAW-UHFFFAOYSA-N 489.601 5.264 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1C1CC1 16845813 FBBLJNOECUPWOO-UHFFFAOYSA-N 450.467 5.154 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)=O)C2 16890368 ZRJMGVZFZOMXDI-UHFFFAOYSA-N 493.610 5.199 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3c([nH]c4ccccc43)c2=O)c1 17026294 KTCUFHSCVAVKRA-UHFFFAOYSA-N 482.609 5.831 0 40 JKAB CC1=CC(=O)O[C@H]2C=C(OCCCCCCCCOC3=C[C@H]4OC(=O)C=C(C)[C@H]4C=C3)C=C[C@@H]12 17167231 URWAYUXQNQLNOT-POYMRFPPSA-N 466.574 5.243 0 40 JKAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N(C)[C@H](C)c1nc3ccccc3s1)n2CC 17542201 WAPBXQIMJNZLHC-OAHLLOKOSA-N 482.631 5.154 0 40 JKAB COc1ccc(-c2csc3ncnc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)c23)cc1 19882313 HMGNEJWUGHBCDR-UHFFFAOYSA-N 492.648 6.279 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4nc5ccccc5s4)c3n2)cc1OC 20100740 BUNHJFDMCNOSFM-UHFFFAOYSA-N 470.476 6.042 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)Nc1cc(-c2ccc(CO)o2)ccc1Cl 20150985 SBYPNUCEXDYJPB-XYOKQWHBSA-N 454.309 6.658 0 40 JKAB Cc1cc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)ccc1Br 20239789 OYAZUMGKXLYMOM-DEOSSOPVSA-N 481.415 5.784 0 40 JKAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20347265 WYVVEOGABWQCIF-UHFFFAOYSA-N 489.619 5.795 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1C 20491253 ZGHYZSKLVFSCIS-INIZCTEOSA-N 493.412 5.817 0 40 JKAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(OCCC(C)C)cc2)n2c1nc1ccccc12 20675858 SLULCXVOLZJUKL-IZZNHLLZSA-N 491.632 5.767 0 40 JKAB CCN(c1ccc(OCC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1)S(=O)(=O)c1ccccc1 22540846 NIMCSYTYOWCKGU-QFIPXVFZSA-N 480.630 5.083 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c(Cl)c1 22716740 MIUAUELPMGGVCE-UHFFFAOYSA-N 480.033 6.325 0 40 JKAB Cc1cccc(-c2cc(-c3cccc(C)c3)n(-c3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3)n2)c1 22746297 CZFPKVZHBRRVHH-UHFFFAOYSA-N 488.488 7.438 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(Cl)c(Cl)c1 22820287 GVNWKOUWNSKINN-UHFFFAOYSA-N 499.467 5.442 0 40 JKAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N2CCCc3cc(C(F)(F)F)ccc32)CC1 24472961 YERDVVFXWSZDMH-UHFFFAOYSA-N 484.440 5.556 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 25186121 OJTOONAXXHFTSE-LJQANCHMSA-N 464.978 5.225 0 40 JKAB COc1ccccc1OCC(=O)NC[C@@H](c1ccc(Br)cc1)c1c[nH]c2ccccc12 27742009 GHKUPCNCXOVBPH-FQEVSTJZSA-N 479.374 5.266 0 40 JKAB CCOc1ccc([C@@H](CNC(=O)c2oc3ccccc3c2C)c2c[nH]c3ccccc23)cc1OC 27794563 VYMVHKGDKOZVDK-JOCHJYFZSA-N 468.553 6.192 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)Cn1nc(C)c(Cl)c1C 28296683 IMSNKFSWZXGQHY-VWLOTQADSA-N 484.043 7.120 0 40 JKAB CCN(c1ccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1)S(=O)(=O)c1ccc(SC)cc1 30758319 AAKSFBOPWXBATO-SANMLTNESA-N 496.698 6.141 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1 32112088 YZSISEQJLSRNSC-KRWDZBQOSA-N 470.956 7.731 0 40 JKAB CCOc1cc(C(=O)N[C@@H](c2ccccc2)c2ccc(OC)cc2)ccc1OCc1ccncc1 32761021 JAHQJWSKPQREBJ-NDEPHWFRSA-N 468.553 5.587 0 40 JKAB C[C@@H](CNC(=O)CCc1ncc(-c2ccc(F)cc2F)o1)c1nc2ccccc2n1C(F)F 32879922 UIYBRLWCLQCLOD-ZDUSSCGKSA-N 460.431 5.217 0 40 JKAB c1csc(-c2csc3nc(CN4CCOCC4)nc(NCc4ccc(-n5cccn5)cc4)c23)c1 32926995 WJNGELPCBYASEQ-UHFFFAOYSA-N 488.642 5.050 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 33378783 SBAZZWHREXGHKX-UHFFFAOYSA-N 485.049 5.644 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccnc3)c2C(=O)Nc2ccc(Cl)cc2)C1 33880754 YCPLLQWZNAULSV-MRXNPFEDSA-N 468.022 6.452 0 40 JKAB COc1ccc2c(c1)c(C(=O)CN1CCN(c3ccc(F)cc3)CC1)c(C)n2Cc1ccccc1 34847966 OUHDPGOLWCGPKG-UHFFFAOYSA-N 471.576 5.151 0 40 JKAB CC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)SC2=S)cc1 35039810 YTNZRZNYCKOXRP-NDENLUEZSA-N 484.396 6.318 0 40 JKAB Cc1oc2nc(S[C@@H](C)C(=O)N3C[C@@H](C)C[C@@H](C)C3)nc(NC(=O)c3ccccc3)c2c1C 37477441 ZOXZLVWIZGELOW-DAYGRLMNSA-N 466.607 5.077 0 40 JKAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCc2sccc2[C@H]1c1cccs1 39996912 BFUSMPCTOCLWIK-DEOSSOPVSA-N 456.596 5.391 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](c3cc4ccccc4[nH]3)C2)cc1 40135073 QUOJZQZVMGLPGH-QFIPXVFZSA-N 473.598 5.297 0 40 JKAB CC(C)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 59678164 QCFRJWDLZUSDTO-MKWGYRPRSA-N 468.647 5.504 0 40 JKAB CCOc1ccc(-c2noc(-c3cn(-c4cccc(F)c4)c(=O)c4ccccc34)n2)cc1OC 67245431 WSSXVLBFYHOWNJ-UHFFFAOYSA-N 457.461 5.254 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1C 100444536 YVZAMDMWIOHGMH-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB O=C(/C=C/c1ccccc1Cl)Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccccc1)N2 100852339 MVDLMCVEKNBEBQ-POICXBNUSA-N 453.933 5.639 0 40 JKAB Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 101931510 HEFWBRVSCFCCMX-WFDRNDOFSA-N 497.085 6.163 0 40 JKAB CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102332403 BALQHTAUOZEFSF-FEHORTKBSA-N 469.603 5.575 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4cccs4)CC3=Nc3nc4ccccc4n32)cc1OC 102625136 ULDVLRYXWDOBNV-PUAOIOHZSA-N 457.555 6.180 0 40 JKAB CCOc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4ccccc4)O[C@H]3C2=O)c1 102760226 FPSDNMWJSNNGOE-YTFSRNRJSA-N 483.351 5.443 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1Cl 106701280 SKTJRVILOAMDFY-MYYYXRDXSA-N 494.012 6.863 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1OCc1cccc(Cl)c1 107017575 DZBHUNKSTSOMDS-UHFFFAOYSA-N 485.180 7.095 0 40 JKAB CO[C@@H]1CCC[C@H](C(=O)N[C@@H]2CC3(CCNCC3)c3c(-c4ccc(OC(C)C)cc4)cccc32)C1 107282321 WKQBDSYOYHFMAK-CAKYRVLISA-N 476.661 5.528 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccc(C)cc2C)cc1OCc1ccccc1 108274566 ATVHMYFGBABUEB-UHFFFAOYSA-N 454.364 6.296 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](OC(C)=O)[C@H]([C@H](C)C5=NC[C@H](C)CC5)[C@@]4(C)CC[C@@H]32)C1 118918165 DQCWPGBLFVRMDS-SXEGZFBDSA-N 497.720 6.546 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1 138602448 HIDZSDKVCLVXEF-UHFFFAOYSA-N 466.921 5.341 0 40 JKAB COc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)c1 138883577 FULAAEDUCRRSEW-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB CC1(C)OC[C@@H](NC(=O)Nc2ccc(Br)cc2Br)[C@@H](c2ccccc2)O1 139362388 RBKIJGLHFFQHBE-IAGOWNOFSA-N 484.188 5.226 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 222554945 AUQACLPRQUGOOE-IBGZPJMESA-N 471.812 5.358 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 222774392 KNXPOULGIZVURJ-GFCCVEGCSA-N 494.271 5.697 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)NCc3ccc4ccccc4c3)cc2)S(C)(=O)=O)c1 222776814 OYQFSMYJHTZBHX-UHFFFAOYSA-N 458.583 5.044 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 222999202 GBYJYVWBHBUDMT-GOSISDBHSA-N 465.034 5.354 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223062922 CICDPOFPTAQVLZ-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB Cc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(Cl)cc1 223180544 VBTAWGHDBPEQBM-IBGZPJMESA-N 483.033 5.210 0 40 JKAB CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223190168 BVKZSIGCEZHLHL-DEOSSOPVSA-N 473.375 5.409 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 223411983 GOZDVDITUPVAJC-GOSISDBHSA-N 465.421 5.323 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)cc1C 223486464 RKVVWDDZUARIGN-FQEVSTJZSA-N 468.594 5.208 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 223712222 IDMYCLBAZOMTTP-CUNXSJBXSA-N 492.660 5.614 0 40 JKAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)S(C)(=O)=O)cc1C 223793780 BKJAPMZKKCTJON-UHFFFAOYSA-N 484.621 5.774 0 40 JKAB Cc1c(Cl)cnc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)c1Br 223914279 RQFMSRMWEDDVDK-UHFFFAOYSA-N 471.207 6.206 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccccc1 224124787 GEMHVPQVAIDOHF-QGZVFWFLSA-N 477.468 5.263 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 224197917 KXTMBLDIVUVJCJ-RUZDIDTESA-N 483.439 5.702 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1COc1ccccc1OC 224242071 JVBFTJDPGGQGJH-UHFFFAOYSA-N 466.748 6.495 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 224279872 YXYHPUFLFMAOFO-RUZDIDTESA-N 487.109 6.387 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(C)c(C)c1 224286557 ZMDAXKNORNHQOM-FTJBHMTQSA-N 482.609 5.453 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)cc1 224408920 NCYVYNWSKPVZKQ-RPBOFIJWSA-N 458.562 5.587 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1ccc(Cl)cc1 224499555 DXBHXEZPKLIXCY-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(OC)c2)cc1 224542242 MACNGSJSZPNAIC-UIOOFZCWSA-N 470.598 5.457 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1COc1ccc(-c2ccccc2)cc1 224551670 FZNQPOUHMMRQQT-UHFFFAOYSA-N 471.984 6.915 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(Oc2ccccc2)cc1 224632517 CLJDVRJIVAAUIG-WIRXVTQYSA-N 496.636 6.032 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1C 224778021 DHRDRQRCIFZDOP-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 224834919 YUIZHLMIHBIXPD-HSZRJFAPSA-N 463.449 5.732 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224877626 HPASSNPFHCFTPY-GOSISDBHSA-N 493.500 6.260 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC1CCCCC1 224904188 YEWKQEIYMZNWRR-SFHVURJKSA-N 477.432 5.547 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 224975899 YXAWIKHATRZWSD-NDEPHWFRSA-N 498.598 5.522 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc[nH]3)cc2Cl)CC1 224977812 FXNAMHBEIVVMCW-XZOQPEGZSA-N 452.027 5.477 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C2CCCCC2)c1)Nc1ccccc1 225539068 IRHNNKNDPJHNAM-UIOOFZCWSA-N 473.646 5.390 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)c1 225644315 PWABKIBYKKDANK-IZLXSDGUSA-N 495.652 5.490 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)c1 225645794 BYWFUYHYCLUJKG-IZZNHLLZSA-N 475.662 5.391 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 225667325 RFVKTAWPNSHINO-VFNWGFHPSA-N 453.385 5.397 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c(C)n1C 225703013 AHBOGRGQUPIXBT-SXOMAYOGSA-N 483.641 5.191 0 40 JKAB Cc1cc(N)cc(Br)c1NC(=O)/C=C/c1ccc(-c2ccc(Br)cc2F)o1 227146099 DCWOUTYUVTXVNO-QPJJXVBHSA-N 494.158 6.153 0 40 JKAB CN(Cc1ccccc1)C(=O)CC1(COc2ccc(F)cc2)CCN(C(=O)Cc2cccs2)CC1 257231216 GFVCXMJRXHQBBR-UHFFFAOYSA-N 494.632 5.166 0 40 JKAB Cc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3ccccc3Cn3ccnc3C)C2)c1 257267102 MFZLTDMMCKATIS-QHCPKHFHSA-N 467.573 5.150 0 40 JKAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257326276 WWOSPFUWVZDPDD-OAQYLSRUSA-N 462.550 5.599 0 40 JKAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@H](CC)N32)c(Br)cc1OC 260759051 DXTUEQPZDMTLHL-QTJFZDIUSA-N 462.413 5.231 0 40 JKAB O=C1CS[C@H](c2ccccc2OCc2ccc(Br)cc2)N1c1ccc(Cl)cc1 408556254 JHFOVOFXLMUOLC-JOCHJYFZSA-N 474.807 6.460 0 40 JKAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1NC(=O)c1ccc(Cl)cc1Cl 408588810 ZDMMDYVIVYJGHF-UHFFFAOYSA-N 477.369 5.006 0 40 JKAB O=C(O)/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408632640 GGKFEBHLFMDKIH-ZDLGFXPLSA-N 492.771 6.910 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C(=O)c3ccc(C)cc3)C(=O)[C@@H]2C1 408655878 SAKRIXPOFBACST-LSTHTHJFSA-N 499.394 5.272 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccc(C)cc5)cc4)c3)C(=O)[C@H]2C1 408676905 DMMRPNYYXHYSGQ-FTJBHMTQSA-N 466.537 5.885 0 40 JKAB COc1cccc(C(=O)C[C@H](c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 408689763 ZAKRLFARWSBNRT-HSZRJFAPSA-N 463.382 6.098 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2ccc(C)cc2C)c1 408698858 QCJWGQKHKOLHAZ-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2sc3cc(C)ccc3c2Cl)cc1 408972294 OYKCLRNKTXJDIP-UHFFFAOYSA-N 468.962 5.741 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC 409163423 RFEHXALRNQBUGB-QGZVFWFLSA-N 484.799 5.711 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(Cn3nnc4ccccc43)cc2)c2ccccc2)cc1C 409179458 OHVQYYCROJBSIS-LJAQVGFWSA-N 475.548 5.877 0 40 JKAB O=C1N/C(=C/c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)C(=O)N1Cc1ccccc1 409194455 LQKSNFUZVYWVPF-UDWIEESQSA-N 474.879 5.308 0 40 JKAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409333022 ATKZYBQZNACHOG-ZOIWUEQXSA-N 486.656 6.455 0 40 JKAB CC(C)c1cc(Br)ccc1NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C 409337236 RWKCPCNTUNBKAA-NRFANRHFSA-N 491.426 5.621 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(Cl)c(Cl)c2)cc1 409410100 TXMCYQJBJBENIB-UHFFFAOYSA-N 489.490 5.145 0 40 JKAB C[C@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@@]3(C)[C@H](O)C[C@@]12C 584908927 JLYBBRAAICDTIS-LWEHFMDWSA-N 476.742 5.471 0 40 JKAB biogenic,in-vitro CCc1nccn1CCCOc1cccc(CN2CCC[C@@](O)(COc3ccc(C)cc3C)CC2)c1 585272302 SHHWZQPYXHJMIK-PMERELPUSA-N 491.676 5.327 0 40 JKAB CCCN1CCCCCCCN(C(=O)c2ccnn2C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583264 MWTOCTWXYHZXPB-BVAGGSTKSA-N 480.653 5.069 0 40 JKAB CCCCN1CCCCCCCN(C(=O)COc2ccccc2)c2ccc(C(=O)O)cc2C1 2037949620 GBRWLKSXYQPCDV-UHFFFAOYSA-N 452.595 5.363 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 673998 WVUOILZWCFREAG-WCQYABFASA-N 479.286 6.303 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N[C@H](C)c4ccccc4)c(Cl)c3N2)cc1 674644 YCBPAYVZVHKZLK-FHLIZLRMSA-N 462.903 5.996 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 829555 UXQRXJBUFGVXKM-UHFFFAOYSA-N 471.291 6.344 0 40 JKAB CC(=O)Nc1ccc(-c2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)cc2)cc1 894512 BZKJTPAATZGWNI-AGTZKDDFSA-N 484.555 5.709 0 40 JKAB COc1ccc(NCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(C)cc2)cc1 925376 DGOKQEKBQRKEII-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 1044710 VZXTVMJOJATGEN-UHFFFAOYSA-N 476.520 6.056 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)Cc1cccs1 1333755 YXJXNJUPRBFKAF-HSZRJFAPSA-N 473.063 5.834 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCC(=O)OC(C)C)cc12 1463672 UQRDYTMELBTNMW-UHFFFAOYSA-N 461.308 5.369 0 40 JKAB biogenic CCCOc1cccc(C(=O)Nc2cc(-c3nc4cc([C@@H](C)CC)ccc4o3)ccc2Cl)c1 1852290 UDXVAUIDENBODG-KRWDZBQOSA-N 462.977 7.703 0 40 JKAB C[C@@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Nc1ccc(I)cc1 2061747 MVOWMLIZDOGSIB-MRVPVSSYSA-N 470.521 5.657 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CC[C@H](C)C4)sc2c1 2085431 CQDOKFVNRWYDIM-LBPRGKRZSA-N 462.036 6.867 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2ccccc2)cc1 2241018 AFRKTJPURSMBAV-XMMPIXPASA-N 459.929 5.551 0 40 JKAB Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 2254287 VVGIFPXCYLWRTG-BJKOFHAPSA-N 461.352 6.106 0 40 JKAB CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 2344201 ZIDCZFBBNHQJJV-BJKOFHAPSA-N 493.419 6.520 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccco1 2357845 QSCFXZACZDLRBF-UHFFFAOYSA-N 468.966 5.191 0 40 JKAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccccc1OC 2378425 LOVWXKWIFSVRGY-IEWVHIKDSA-N 452.535 6.292 0 40 JKAB O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1ccc(OCc2ccccc2)cc1 2393728 RFCIHVPLQZQDBO-UHFFFAOYSA-N 461.612 5.880 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCc4ccccc4Cl)n12)CC(C)(C)OC3 2397259 YJINWABLTGWWMI-UHFFFAOYSA-N 491.107 6.638 0 40 JKAB COc1cccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccccc4Cl)ccc3c2=O)c1 2407495 DSKAFZDBRJNXQE-UHFFFAOYSA-N 476.834 6.845 0 40 JKAB biogenic COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)cc1OC 2423703 MARVRDCYAXRGGF-SANMLTNESA-N 487.527 5.354 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2cccc(C)c2)cc1 2449210 VINRNZZYFVCEJX-UHFFFAOYSA-N 480.593 6.135 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C)C3 2606493 MGHCEEUTYAKINU-INIZCTEOSA-N 475.639 5.611 0 40 JKAB COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3n2)cc1 2641463 XLWVEIMGHYIHRG-IBGZPJMESA-N 467.565 6.636 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)Nc1ccccc1 2679467 KSEUXDAHJXXAFQ-UHFFFAOYSA-N 469.591 5.845 0 40 JKAB COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(Cl)cc1 2889659 SDGXTDXFHKCGHK-UHFFFAOYSA-N 450.741 5.870 0 40 JKAB CCOc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(OC)c(OC)c2)C[C@H]3C(F)(F)F)cc1 3012568 FXXRBNOLSAZLGC-RXVVDRJESA-N 490.482 5.212 0 40 JKAB COC(=O)c1c(-c2ccccc2Cl)noc1-c1cn(-c2ccc(C)cc2)nc1C(F)(F)F 3048804 CWNVLXIUCHYOQT-UHFFFAOYSA-N 461.827 5.962 0 40 JKAB O=C(c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccccc1 3183039 GUHYFORVULGJDS-UHFFFAOYSA-N 461.540 6.521 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H]2c3cccc4cccc(c34)[C@H]2Sc2nc3ccccc3o2)cc1 3227071 KIJTUCGXEFORGX-JWQCQUIFSA-N 472.591 6.156 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)c1 3228280 USNMYLFGKOJBBB-UHFFFAOYSA-N 469.488 5.444 0 40 JKAB O=C(CCC(=O)c1cccs1)O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 3245536 RXIOTUQWPGCXSV-OAQYLSRUSA-N 462.354 5.941 0 40 JKAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCc1cccc(C(F)(F)F)c1 3278800 XNPSTTRSRXSUFS-AWEZNQCLSA-N 455.477 5.515 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nnc2-c2ccc(C)cc2)cc1 3286447 TZFKMXHWPAMRSF-UHFFFAOYSA-N 470.598 5.323 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(C)n1Cc1cccs1 3294011 BLMLUCDRYVUDBH-UHFFFAOYSA-N 498.560 5.055 0 40 JKAB CC[C@]1(C)Cc2ccccc2-c2nc(SCC(=O)N(c3ccccc3)c3ccccc3)[nH]c(=O)c21 3771738 GDXKIPDYRBIJNH-GDLZYMKVSA-N 481.621 6.118 0 40 JKAB CC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3ccccc3)n(-c3ccccc3)c(=O)c21 3771749 CKOJDUPPUSSMAO-LJAQVGFWSA-N 481.621 5.854 0 40 JKAB COC(=O)CC[C@H](C)[C@H]1CCC2=C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C 3850280 XGUFSPGJOPBXGP-GTAGICEPSA-N 488.665 5.772 0 40 JKAB Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1 4123120 VDYLTQJAOCZOCO-UHFFFAOYSA-N 467.348 5.088 0 40 JKAB CC(C)(C)c1ccc(C2=NCC(=O)N(CC(=O)c3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1 6075390 BHRGOEAJEKNXGR-UHFFFAOYSA-N 488.628 6.130 0 40 JKAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=S)N[C@@H](C)c2ccccc2)cc1 6283119 UOTSGDMECYOCRQ-IBGZPJMESA-N 487.625 5.183 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@]2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1 8437981 WLOYVCWODDRREI-FGSNJIQSSA-N 471.607 5.883 0 40 JKAB COc1cccc(-n2c(/C=C/c3cn(Cc4ccccc4)c4ccccc34)nc3ccccc3c2=O)c1 8443677 DZQBSCGISMVCEG-VHEBQXMUSA-N 483.571 6.568 0 40 JKAB CCn1c(SCc2csc(N(C(C)=O)c3cccc(C(F)(F)F)c3)n2)nnc1-c1ccco1 8619920 NYFVBGOTRIMCFO-UHFFFAOYSA-N 493.536 6.010 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1sc(C)nc1C 8717899 ORASVBGNPOOVOV-UHFFFAOYSA-N 465.394 5.680 0 40 JKAB CSc1ccccc1NC(=O)COc1c(Br)cc(Br)c2cccnc12 8748973 ZFUXPSGULNIHOQ-UHFFFAOYSA-N 482.197 5.499 0 40 JKAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n2)c1 8766972 AKKKHGCQQOCLKE-GOSISDBHSA-N 469.632 5.242 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1 8832169 BUUSRWMSCWXKQQ-UHFFFAOYSA-N 455.345 5.859 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)c2oc3cc(C)c(C)cc3c2C)cc1OCCC 8867913 FRHZSPZGIQEUEC-UHFFFAOYSA-N 463.534 6.238 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 8900923 XOJJINWNUVRIQF-UHFFFAOYSA-N 490.728 5.378 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 9086444 KQKIOFCVPNXLAQ-YCAMKHIRSA-N 489.358 5.266 0 40 JKAB Cc1ccccc1NC(=O)CSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCCC3 9086540 YXGPSPJTBNTUQZ-UHFFFAOYSA-N 476.671 6.356 0 40 JKAB COc1ccccc1Oc1c(-c2ccc(OCc3c(F)cccc3Cl)cc2O)n[nH]c1C 9130583 YSFWHEZMYPLRFA-UHFFFAOYSA-N 454.885 6.263 0 40 JKAB CCCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 9225214 OVJIJVHFTIJXOU-MUUNZHRXSA-N 467.569 5.305 0 40 JKAB Cc1ccccc1-n1nc2c(c1NC(=O)C1(c3ccc(Cl)cc3)CCCC1)C[S@](=O)C2 9413901 UPTXLJYYEXFRQC-WJOKGBTCSA-N 453.995 5.047 0 40 JKAB COc1cc(C(=O)Oc2cc(-c3ccccc3Cl)c3oc(=O)sc3c2)cc(OC)c1OC 9430788 WLMPVGSIPXZWAV-UHFFFAOYSA-N 472.902 5.420 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCc4ccccc4)n12)CC(C)(C)OC3 9456852 RYIRZCUIQYOQMT-UHFFFAOYSA-N 456.662 5.985 0 40 JKAB CCCC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(-c4ccc(C(C)=O)cc4)o3)n2)cc1 9592543 AHYFTGUCPZHAKQ-UHFFFAOYSA-N 473.554 6.264 0 40 JKAB COc1cc(C(=O)Nc2ccc3c(=O)cc(-c4ccc(C(C)(C)C)cc4)oc3c2)cc(OC)c1OC 9660313 DGRDILVMFBINSN-UHFFFAOYSA-N 487.552 6.036 0 40 JKAB biogenic O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1)Nc1ccc(F)cc1 9750001 REAKTNXYJCDCEO-UHFFFAOYSA-N 465.531 5.122 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc1Cl 9906501 BDZSNIXGYFGNKN-UHFFFAOYSA-N 469.925 5.813 0 40 JKAB Cc1ccccc1NC(=O)[C@H](C)Nc1nc(Nc2ccccc2F)nc(Nc2ccccc2F)n1 9933759 ILZLIJZNMXZZMB-INIZCTEOSA-N 475.503 5.385 0 40 JKAB CCCCOc1ccc(S(=O)(=O)N2CCS[C@@H]2c2ccc(Br)cc2)cc1 10013858 VKXNCKMKKUHLQY-LJQANCHMSA-N 456.427 5.064 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1 10357988 PTLHFHWJMBEOAW-UHFFFAOYSA-N 464.631 5.973 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1cccc(F)c1 12488928 OHNWNQIGBJLWAF-DEOSSOPVSA-N 495.620 5.005 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2nnc(-c3ccc(Cl)cc3)n2C)c2ccccc2)c1 12565470 ZPYHLQMLZPQSOW-OAQYLSRUSA-N 464.978 5.616 0 40 JKAB COC(=O)c1ccc(COc2ccc(/C=C/c3nc4c(ccc5ccccc54)s3)cc2)cc1 12622600 QTECDPTVTIEUII-LICLKQGHSA-N 451.547 6.986 0 40 JKAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1 12677418 LSXRCFBUHFCHNE-UHFFFAOYSA-N 450.542 5.030 0 40 JKAB Cc1oc2nc(S[C@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)nc(NC(=O)c3ccccc3)c2c1C 12753118 ZOXZLVWIZGELOW-RLFYNMQTSA-N 466.607 5.077 0 40 JKAB COc1ccc(CN(C(=O)CSc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)C2CC2)cc1 12759171 NMBVMFFBNYJOFM-UHFFFAOYSA-N 495.601 5.083 0 40 JKAB CN(C(=O)CSc1ccccc1C(=O)Nc1ccc(Br)cc1F)C1CCCCC1 12780244 QJYXJAFHDRLRTC-UHFFFAOYSA-N 479.415 5.724 0 40 JKAB CCCn1c(S[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCC3 12821370 HUNVXSCHDGAVIN-JTQLQIEISA-N 483.446 5.178 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cc(I)ccc2C(F)(F)F)cc1 12843132 PNTRORQLHGADSJ-UHFFFAOYSA-N 463.237 5.741 0 40 JKAB Cc1ccc(C)c(Sc2ccc(NC(=O)CN3CCN(c4cccc(Cl)c4)CC3)cc2)c1 13038436 LVBXSEDWTUHKKL-UHFFFAOYSA-N 466.050 5.869 0 40 JKAB CCN(C(=O)c1oc2ccccc2c1CSc1nc(C)cs1)c1nc2c(C)cccc2s1 13095850 YCHLAZCGFGKRJF-UHFFFAOYSA-N 479.652 7.075 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\c3ccc(OCC(C)C)c(OC)c3)c3ccccc3C2=O)cc1 13096385 IXPVADJONCPUSB-MYYYXRDXSA-N 471.553 5.462 0 40 JKAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NC3CCCCCC3)c2)cc1 13129570 LPMZRZLFAHRXDD-UHFFFAOYSA-N 492.641 5.543 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(CCC(C)C)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 13132221 XIBGMJQFXIUEDT-UHFFFAOYSA-N 464.436 5.036 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1OC 13497901 FXMVLFJBZMDYMX-HHHXNRCGSA-N 492.641 5.137 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)c1ccccn1 13502097 DNZZIBVPZQGZSA-HHHXNRCGSA-N 489.591 5.452 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccc(Cl)c1Cl)CCC2)C(=O)NC(N)=O 13524649 XILBSXSZPKQLBC-MLJWKTOOSA-N 498.366 5.159 0 40 JKAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 13669300 AOYPDQMQXYRGGO-HXUWFJFHSA-N 499.076 6.019 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716401 ZRAFOYBVJGHFQE-SFHVURJKSA-N 462.921 5.159 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](Sc1nnc(Cc2ccccc2)o1)c1ccccc1 14245118 ZOCRQERDFIDXTN-NRFANRHFSA-N 469.488 6.151 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3O)oc2c1 14270163 HNKZGWQFRPNBDY-NTUHNPAUSA-N 471.582 6.159 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 14400219 JCZADNZOFXNMBB-UHFFFAOYSA-N 452.576 5.210 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3SC(F)F)c2)cc1 14603420 OYIBLJQHTDVBLG-UHFFFAOYSA-N 462.543 5.387 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(C)c(Cl)c1 15783539 VLXNSOIUXQYJNX-PMACEKPBSA-N 469.010 5.413 0 40 JKAB COc1c(Br)cc(Br)cc1[C@H]1N=C(O)c2c(-c3ccccc3)csc2N1 15947870 CYSQTFLWACMWCY-KRWDZBQOSA-N 494.208 6.378 0 40 JKAB O=C(Nc1nc(NC(=O)Nc2ccccc2F)nc(-c2ccccc2)n1)Nc1ccccc1F 16493431 JJCAKQKTZUAVBE-UHFFFAOYSA-N 461.432 5.105 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccc(C)cc4C)c3)nc2c1 16611001 HZCRRTGOOHICHE-GOSISDBHSA-N 487.625 6.517 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1 16737315 LAYOLBQSDYFMTR-VWLOTQADSA-N 454.526 5.815 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(OC)c3)c2-c2nc3ccccc3s2)C1 17297211 BWASVJGHTPXWPA-UHFFFAOYSA-N 493.610 5.800 0 40 JKAB Cc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3n2)cc1 17332162 FOKAICGOWUTEPL-UHFFFAOYSA-N 473.330 6.004 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c2ccccc2)cc1 20453247 AXSRWYFKHUPMJI-RUZDIDTESA-N 483.033 5.342 0 40 JKAB CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)c1 21124682 VWVNVQBLSHMJNY-UHFFFAOYSA-N 458.002 5.074 0 40 JKAB CN(Cc1ccco1)C(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1C 21283593 FCABIYOHKBYAHJ-INIZCTEOSA-N 458.653 5.038 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1cccc2ccccc12 21576227 OZPDDYDFPSMHET-UHFFFAOYSA-N 475.548 5.801 0 40 JKAB Cc1cc(C(=O)COC(=O)c2csc(-c3ccsc3)n2)c(C)n1CCc1cccs1 21998685 MUMCJLUHEUZEJS-UHFFFAOYSA-N 456.614 5.634 0 40 JKAB COc1ccccc1-c1cc(CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccccc2)on1 22077953 QCHAMGOXUOWNQB-LJQANCHMSA-N 475.618 5.770 0 40 JKAB COc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccccc1 22108954 UCKMKHLKEXFOAV-UHFFFAOYSA-N 496.036 5.175 0 40 JKAB COc1cc(Br)c(OC)c(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)c1 22471496 GOHQKMVQRKTBJA-UHFFFAOYSA-N 458.337 5.095 0 40 JKAB CCOC(=O)c1cc(NC(=O)COc2ccc(C(C)C)cc2Br)ccc1Cl 22525904 FFQKYJMARVPUTC-UHFFFAOYSA-N 454.748 5.420 0 40 JKAB CC(C)C[C@@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccccc1 22532400 ZPJBVGREDUBRPI-GOSISDBHSA-N 476.948 5.028 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3cc(C)c(C)cc3C)c(C)c2)cc1 22537197 OOBJGSRYHDIRTM-QFIPXVFZSA-N 480.630 5.286 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@H](C)Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 22570558 GYSRHOTXMQCARF-KRWDZBQOSA-N 462.571 5.627 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc4ccccc4cc3OC)cc2s1 22715139 DAWSCGMGBKUEOP-UHFFFAOYSA-N 478.599 5.324 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1Br 22745859 WQVKPVJXJAOEFK-UHFFFAOYSA-N 487.806 7.030 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1cc(Br)ccc1Cl 26124345 LUKIFNBCFULNMD-UHFFFAOYSA-N 476.161 6.051 0 40 JKAB C[C@@H]1CCCC[C@H]1NC[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 28296598 ABGJQFSDZULDCZ-HVOSOHGQSA-N 488.675 7.658 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccccc1C 32616813 HCGCSECKQBLARV-XMMPIXPASA-N 469.972 6.245 0 40 JKAB COc1ccc(-c2cs/c(=N\c3cccc4ccccc34)n2CCCCO)cc1Br 33729357 SJGGBUIPDFVKME-LCUIJRPUSA-N 483.431 6.146 0 40 JKAB CCOc1c(Br)cc(Br)cc1CNc1ccc(Br)cc1C 35018456 NQVONBQBUNQAQI-UHFFFAOYSA-N 478.022 6.293 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21 35399820 GAXVTOBDRSGLAM-UHFFFAOYSA-N 474.923 5.139 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 38860812 DZPPUPATDXMPQI-KRWDZBQOSA-N 489.830 7.290 0 40 JKAB CCN(Cc1ccccc1)[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)c1nnnn1C1CCCCC1 57584897 VCZHEPUSQZWFJA-SANMLTNESA-N 470.621 5.248 0 40 JKAB CCN(Cc1ccccc1)[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)c1nnnn1C1CCCCC1 57584901 VCZHEPUSQZWFJA-AREMUKBSSA-N 470.621 5.248 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640800 LERCDPCXMUMFMS-AREMUKBSSA-N 470.621 5.400 0 40 JKAB c1ccc(C(c2ccccc2)c2ccc(-c3ccc(C(c4ccccc4)c4ccccc4)cc3)cc2)cc1 59188642 LOLGQWPPAZJJID-UHFFFAOYSA-N 486.658 9.714 0 40 JKAB CC(C)(C)OC(=O)N1CCN(c2ccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)cc2)CC1 63111194 DJSXSISVCPAZHW-UHFFFAOYSA-N 474.483 5.480 0 40 JKAB CCCCC[C@H]1CC[C@H](c2ccc(OC(=O)[C@H]3CC[C@H]([C@H]4CC[C@H](CCC)CC4)CC3)cc2)CC1 100003319 HNSOCAVSNSWNJJ-UITZTSQKSA-N 480.777 9.859 0 40 JKAB Clc1ccc(-c2nc3n(n2)[C@H](c2ccc(Cl)cc2)C=C(c2ccc(Br)cc2)N3)cc1 100898648 PJTCWTVIOXODAM-NRFANRHFSA-N 498.211 7.070 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=S)Nc3ccccc3)[C@H](c3cccnc3)C2=C(O)C1 102644107 ZAXRXVHJZCQGPI-RUZDIDTESA-N 454.599 6.745 0 40 JKAB CCNC(=S)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(C(C)(C)C)cc1 102890554 QHCVLWLGAGYSTJ-VWLOTQADSA-N 461.675 7.144 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)CCC(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)C2=C(O)C1 102891882 JQIQZZULVDDAMS-HHHXNRCGSA-N 474.601 6.641 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/Nc3ccc(SC(F)F)cc3)c3ccccc3C2=O)cc1C 103005447 CMAVXDOSCMNVEZ-HYARGMPZSA-N 450.510 6.258 0 40 JKAB CCCCOc1ccc([C@H]2C=C(Nc3ccc(OC)cc3)C(=O)N2c2ccc(OC)cc2)cc1 103758300 DZMPBRNBYKKJKO-HHHXNRCGSA-N 458.558 5.967 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 105007833 TXLBSHCMIHEEIS-RQUZYDLXSA-N 459.011 5.095 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2/N=c2/cc(-c3ccccc3)[nH]n2-c2ccccc2)cc1 105589687 WCTFGGOGKBZWHQ-HYOGKJQXSA-N 460.537 5.966 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3o2)cc1 107848657 HXOJEFZXKPADML-UHFFFAOYSA-N 498.520 6.098 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 108897439 FHQORNPWKGNRHM-PZVKHKFBSA-N 488.653 5.560 0 40 JKAB CCOc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)cc1 113482187 BMZFOFGGPIXEBP-QFIPXVFZSA-N 477.611 5.318 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)C=C[C@@H]32)C1 123214333 BGCCNRJWJYMBBE-GPGVRDAQSA-N 456.667 6.141 0 40 JKAB O=[N+]1c2ccccc2N(O)[C@@H](CSc2nc3ccccc3[nH]2)[C@@H]1CSc1nc2ccccc2[nH]1 140787523 RLKVZDXJNCDWMU-VXKWHMMOSA-N 489.606 5.381 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 222702720 FUDIECDUSCFDAY-OAQYLSRUSA-N 465.421 5.321 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)c2ccccc2O1 223323583 MNHNMGKTTWPSQX-VWLOTQADSA-N 492.641 5.917 0 40 JKAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 223525647 NEVTYIROMWKHQG-HHHXNRCGSA-N 495.019 5.414 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C 223577545 URBCWISLBNQGCF-JOCHJYFZSA-N 463.449 5.875 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223747465 DSZHSBZTLDLGMT-SKCUWOTOSA-N 490.619 5.322 0 40 JKAB CC(C)c1ccc(N(CC(=O)NCCOc2ccccc2C(C)C)S(=O)(=O)c2ccccc2)cc1 223750293 DUCLSNKCBVVRLV-UHFFFAOYSA-N 494.657 5.324 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1 223755297 ZULSXCCVPGFOGC-RPBOFIJWSA-N 473.623 6.320 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223790178 LTGQAHJMMMPDAI-JWQCQUIFSA-N 493.007 6.241 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223806265 INGHLWMJDVXDLT-VWLOTQADSA-N 471.085 6.294 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223909562 NCIVRLVIGQGBTA-URLMMPGGSA-N 489.648 6.269 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1ccc(N2Cc3ccccc3C2)nc1 223999192 PMVXAMRMPWHVAV-UHFFFAOYSA-N 477.077 6.444 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224213906 JVGIGZFTERCVOP-NSOVKSMOSA-N 460.606 6.511 0 40 JKAB Cc1cccc(CN(C(=O)COc2cccc(C)c2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224256196 RBEUOTYZCCFBGF-MHZLTWQESA-N 486.656 5.545 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)cc1C 224265202 JYBFEJIPUVIUDL-SVBPBHIXSA-N 458.675 6.799 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 224375760 UYLQBPYUVOJIQR-FTJBHMTQSA-N 456.590 6.312 0 40 JKAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224393186 KPFIMDHNCRJMMQ-DHIUTWEWSA-N 466.944 5.981 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1 224670502 KDJWGVITMJDCOL-LJQANCHMSA-N 457.014 5.318 0 40 JKAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2C)cc1 224687998 KREWLSJRKXGYBC-UIOOFZCWSA-N 454.599 6.181 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl 224729076 RBRDMGNGQUSBSS-KRWDZBQOSA-N 491.857 5.511 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224832803 ONNGKHFJMHVRPI-SSEXGKCCSA-N 498.667 5.690 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224837601 GCENMLITMKFSGL-NDEPHWFRSA-N 456.630 5.319 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(Cc2ccc(Br)cc2)CC1 224884773 SDYKYANIQZSFHM-UHFFFAOYSA-N 457.290 5.198 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224903934 CRBFYFKUYJPMJQ-LJQANCHMSA-N 475.460 6.019 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1Cl 224966125 QSXMKHQOBCUWIS-BJKOFHAPSA-N 478.980 5.851 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225151489 VIIOTQIPMZTROI-RUZDIDTESA-N 485.068 5.900 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(C)cc1 225201140 ZIYITDSJTOVAAW-SFHVURJKSA-N 477.468 5.183 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)cc1 225350410 UNTXFMMFZDMOFV-KAYWLYCHSA-N 468.626 6.145 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1ccco1 225546250 YDOIPZZRXLNJLZ-KAYWLYCHSA-N 499.640 5.088 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1 225595853 SFVIPSDETGYVDE-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 225661837 BECLYJACMLSGPT-GBXCKJPGSA-N 486.628 5.278 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225665002 DLNAOVUPQODXLX-ZHRRBRCNSA-N 499.479 6.088 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 225713547 DGTNPNORBJOFQC-MBSDFSHPSA-N 463.449 5.875 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 225739173 SEGCFUXFQXMXDA-WZONZLPQSA-N 479.448 5.711 0 40 JKAB CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(Cc4c(Cl)cccc4Cl)C3)cc2)CC1 225910633 AIZACLCJRGWURI-KRWDZBQOSA-N 475.416 5.439 0 40 JKAB CC(C)(C)OC(=O)Oc1ccc2c(c1)[C@@H]1O[C@@H]3CCN(C(=O)OC(C)(C)C)[C@H]3C[C@H]1C(C)(C)O2 257239835 HQZFVYXPFVHNAJ-JYRKZWEQSA-N 475.582 5.627 0 40 JKAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)c3ccccc3Cn3cccn3)C2)n1 257328533 XGBXLONQFZYTJE-JOCHJYFZSA-N 452.558 5.022 0 40 JKAB CC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260767428 OHOJQDUEZYZAOC-FCHUYYIVSA-N 493.069 5.392 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)Nc1ccccc1Cl 408551830 JDJVRWVWMNNSPD-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N(Cc1ccccc1)Cc1ccccc1 408552755 NNKRBLLVZKRAHL-UHFFFAOYSA-N 498.648 5.470 0 40 JKAB CCCc1s/c(=N\C(=O)c2ccc(Cl)cc2Cl)n(CC)c1-c1ccc(Cl)cc1 408563187 UTRHMWCSMLFVCP-DAFNUICNSA-N 453.822 6.890 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1 408574731 KSYIWRJTOVTZJH-UHFFFAOYSA-N 453.991 6.842 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)o2)sc(C)c1C 408584336 OHGPAMKQZFHUJE-UHFFFAOYSA-N 475.636 5.123 0 40 JKAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C 408616998 BYYVISJMUQPYSR-UHFFFAOYSA-N 478.614 5.025 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)C2CCCCC2)cc1 408626492 ZCKLRTDFIXLXEQ-UHFFFAOYSA-N 485.433 5.354 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1 408669026 VSRFIARJICCQFG-HCLVMJGWSA-N 471.981 5.753 0 40 JKAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Cl)cc2Cl)C(=O)c2ccccc2)cc1 408680027 FVBLQCIIENQQEQ-QFIPXVFZSA-N 461.366 5.600 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 408693163 DKOKNZBPGFCPFA-UHFFFAOYSA-N 479.385 5.834 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(Cl)c3C)n2)c(C)c1 408694616 KYBVMMAGFFSWSZ-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Cl)cc2Cl)nc1-c1cccc(Cl)c1 408696145 WSNQJZMKJZRFQV-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB O=C(c1cc2cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc2s1)N1CCCCC1 408713325 SRECHRYHGARPQG-UHFFFAOYSA-N 469.415 5.635 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]23)cc1 408729627 BQECNGOOQRIGNT-NXKWUFEUSA-N 493.559 5.142 0 40 JKAB Cc1ccc2c(nc3s/c(=C\c4cn(Cc5ccccc5F)c5ccccc45)c(=O)n32)c1C 408975714 LWLDSOBKZAAUMY-CFRMEGHHSA-N 453.542 5.216 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)Cc2ccccc2Cl)cc1 409067527 YRLQZARMDFOHIC-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 409089854 KNQZAAVAGANZPE-GOGZTAQTSA-N 471.556 6.722 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N1c1cccc(Cl)c1 409109205 ZMPRJEIHWCFRID-KEBDBYFISA-N 491.733 6.462 0 40 JKAB CC1(C)OC(=O)C([C@@H](c2ccccc2OCc2ccccc2F)c2c[nH]c3ccccc23)C(=O)O1 409117259 NYAXELRTEBGTAY-DEOSSOPVSA-N 473.500 5.470 0 40 JKAB CCOc1cc(Br)c(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC 409145771 POCDEFYRINCLAS-IBGZPJMESA-N 482.371 5.192 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1 409191253 FKCGSIOYWOHURI-FYJGNVAPSA-N 486.376 6.822 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Cl)cc1 409253208 ZCCSHIJQRLTDAQ-CIAFOILYSA-N 487.770 6.632 0 40 JKAB O=C1S/C(=C\c2ccc(OCCOc3ccccc3)cc2)C(=O)N1c1cccc(Cl)c1 409348046 PZRHBZIVFZRBPP-JCMHNJIXSA-N 451.931 6.039 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1cccc(C)c1C 409377833 LFPVOAQTPOINMD-UHFFFAOYSA-N 483.406 6.094 0 40 JKAB Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)Nc1ccccc1 409382162 PLXKVKTWKUJUGI-UHFFFAOYSA-N 470.594 5.638 0 40 JKAB CC(C)(c1ccc2c(c1)CN[C@@H](c1ccccc1)O2)c1ccc2c(c1)CN[C@@H](c1ccccc1)O2 521825335 AUXFIQZYDMKHGW-LOYHVIPDSA-N 462.593 6.374 0 40 JKAB Cc1cnc(Nc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)cc3nc(C(F)(F)F)ccc23)s1 585263355 WSIDTWKKSDRZIH-UHFFFAOYSA-N 493.555 6.272 0 40 JKAB COc1ccccc1-c1cc(-c2cc(Cl)c(C)cc2OCC(=O)O)nn1Cc1ccccc1 585264586 INEKAGOLDCDDST-UHFFFAOYSA-N 462.933 5.699 0 40 JKAB CN1CCCCCN(C(=O)CCC2CCCC2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643560893 GZJJWVSQCQESCD-AREMUKBSSA-N 476.661 5.732 0 40 JKAB Cc1cc(OCc2nc(N3CCC[C@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc(C)c1Cl 1615132891 GXRQHOFKHJPRCW-NRFANRHFSA-N 472.372 6.019 0 40 JKAB CCO[C@@](C(=O)c1ccccc1)(c1ccccc1)[C@@](OCC)(C(=O)c1ccccc1)c1ccccc1 1857778728 USNFWNVYHALXGO-MEKGRNQZSA-N 478.588 6.616 0 40 JKAB CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1 538635 YQXCVAGCMNFUMQ-UHFFFAOYSA-N 451.379 5.503 0 40 JKAB investigational CSc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 659127 APSXEALPWLXONI-AUUYWEPGSA-N 476.480 5.246 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 674428 AEYVVCPIKFJJFH-DZGCQCFKSA-N 460.334 5.287 0 40 JKAB CC[C@@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 800059 FCPCQIYONWWNFU-IERDGZPVSA-N 466.569 6.347 0 40 JKAB COc1cc(C(=O)N(Cc2ccccc2)c2nc(-c3ccccc3)cs2)cc(OC)c1OC 882065 MNEUGUZYVSLFHH-UHFFFAOYSA-N 460.555 5.683 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1OC 882948 RYKCPCJJDURNDB-UHFFFAOYSA-N 470.904 5.377 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1 923902 UGIALFOQBHZNOG-UHFFFAOYSA-N 473.019 5.197 0 40 JKAB COCc1cc(C)nc2sc(C(=O)c3ccc(Br)cc3)c(NC(=O)c3ccccc3)c12 1079402 FPRKNOGIRBHAFH-UHFFFAOYSA-N 495.398 5.997 0 40 JKAB Cc1sc(NC(=O)c2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1 1355723 UYLWWPNRYNDKQY-UHFFFAOYSA-N 489.597 5.569 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)c3ccccc3OC)cc2c1 1366998 UQPGWKTVZXGKKJ-UHFFFAOYSA-N 470.569 5.129 0 40 JKAB CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1 1825413 OZDXQCOVEHASMY-UHFFFAOYSA-N 494.414 5.441 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc5ccccc45)c3)nc2c1 1861095 VITWBAZPNDZMCZ-KRWDZBQOSA-N 454.957 8.067 0 40 JKAB COC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)sc2c1CC[C@@H](C(C)(C)C)C2 1916556 LIGCJTYZFBMZGM-LSDHHAIUSA-N 464.027 6.054 0 40 JKAB CCCCCOC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 2068408 CULLKSFBUVAFPV-ATEVHTGXSA-N 465.549 5.430 0 40 JKAB Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccc(C(C)(C)C)cc2)Nc2ccccc2-3)cc1 2094770 XUMBGKRCAVDKTL-VWLOTQADSA-N 468.626 6.940 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3csc(C)n3)coc2c1 2116531 NYELHGDDALZUPO-RNODOKPDSA-N 472.563 5.070 0 40 JKAB biogenic CCc1cc(OC)c(OC)cc1[C@H](Cc1ccccc1)NC(=O)c1cccc(Br)c1 2127250 PPAWMJOEOIIPTE-QFIPXVFZSA-N 468.391 5.743 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)Nc1cccc2ccccc12 2195998 VKKYZJWGMDGNJH-UHFFFAOYSA-N 474.973 6.124 0 40 JKAB O=C(Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1)c1ccc(Cl)cc1 2215310 OZLIMCYCMBFHHQ-UHFFFAOYSA-N 461.011 7.648 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2cccc(F)c2)cc1OC 2217185 WQEMTCZPTUPJBI-LOSJGSFVSA-N 490.922 5.301 0 40 JKAB CC[C@@]1(C)Cc2nc3nc(SCC(=O)c4ccccc4)n(Cc4ccccc4)c(=O)c3cc2CO1 2262634 QYKBGSDOMATGLR-NDEPHWFRSA-N 485.609 5.056 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1 2403248 JLZXPHVOGVEGDT-IBGZPJMESA-N 467.934 5.145 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2ccccc2Cl)cc1 2444373 ZPAPFNVQECYAQS-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCc2ccc(Cl)cc2Cl)cc1 2447769 XYEPXEMCCIZNCG-UHFFFAOYSA-N 486.424 6.762 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)c1C 2623945 UEHMPMWXQBPWFH-QGZVFWFLSA-N 463.578 6.037 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)nnc2-c2ccccc2)cc1 2628535 ITBHKMJYPOLRKO-UHFFFAOYSA-N 474.586 5.456 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)c2cc(C)c(C)cc2C)cc1 2631882 FMMLCAMHQVMQNA-SDNWHVSQSA-N 457.526 5.312 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 2650850 BXKNETIQOGJHCC-INIZCTEOSA-N 479.399 5.820 0 40 JKAB CCCCc1ccc(NCC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)cc1 2887759 JCHJDAZUWNDGSU-UHFFFAOYSA-N 481.971 6.799 0 40 JKAB CC[C@H](Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)Nc1cccc(C)c1 2969244 XTRVAGXZYNINLG-QHCPKHFHSA-N 499.644 5.151 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4Cl)cc3N2)cc1 3010955 XEBREBJTDNDQJT-CRAIPNDOSA-N 485.293 6.111 0 40 JKAB COc1cnc(SCc2cccc(C(F)(F)F)c2)nc1SCc1ccc(Cl)cc1 3133184 CFPYUMMAZNCULT-UHFFFAOYSA-N 456.942 6.742 0 40 JKAB CC(C)(C)c1ccc(NC(=O)c2cc(Cl)cn(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1 3134501 JOYJKCPKOQBINW-UHFFFAOYSA-N 462.899 6.119 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)COc2ccc3c(C)cc(=O)oc3c2)c2ccccc2)c1 3220480 UALDWRGEBQPRGP-MHZLTWQESA-N 471.509 5.020 0 40 JKAB O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1Sc1ccc(F)cc1)c1ccc(Cl)cc1 3227061 QSJKIMHPSRHLHT-ZEQRLZLVSA-N 469.990 6.499 0 40 JKAB Cc1ccccc1-n1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1 3242902 LAWGLRMFBUUVMC-UHFFFAOYSA-N 459.924 7.207 0 40 JKAB C[C@@H]1CCc2c(sc3nc(SCC(=O)NC4CCCCCC4)n(-c4ccccc4)c(=O)c23)C1 3258438 KFLQDUVIYDHPDO-QGZVFWFLSA-N 481.687 5.503 0 40 JKAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)cc1 3262049 IOJWZYVHNCCFDK-NSHDSACASA-N 452.359 5.963 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1 3294098 UHOZKQZHXPDIHV-SFHVURJKSA-N 483.597 5.278 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCCC3 3301032 FLXRVHXCNOFTQX-UHFFFAOYSA-N 497.473 5.425 0 40 JKAB CC(C)c1ccc(Oc2coc3cc(OC(=O)c4ccc5ccccc5c4)ccc3c2=O)cc1 3312590 FFEVRRQWLSNVJT-UHFFFAOYSA-N 450.490 7.081 0 40 JKAB O=C(CSc1nncn1-c1ccccc1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 3439539 XLAHUNXUOQEROU-UHFFFAOYSA-N 474.611 5.169 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCCO2 3443284 FUOMTWKUBKFVNE-QGZVFWFLSA-N 470.554 5.096 0 40 JKAB COc1ccc(-c2csc(N(CCc3ccccc3)C(=O)c3ccc(Br)cc3)n2)cc1 7060310 MHDGAVVLJMKGTJ-UHFFFAOYSA-N 493.426 6.471 0 40 JKAB O=C(O)c1cccc(-c2ccc(/C=c3/sc4nc(-c5ccccc5)c(-c5ccccc5)n4c3=O)o2)c1 8425615 BTNMBHJNDCNHIP-JJIBRWJFSA-N 490.540 5.596 0 40 JKAB COc1ccc(-c2nc(-c3ccc(F)cc3)c(SCC(=O)NC3CCCC3)[nH]2)cc1OC 8595062 LBTPETDRBVULHV-UHFFFAOYSA-N 455.555 5.051 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 8645046 MURXEDCGVYLYSX-MUUNZHRXSA-N 457.574 5.492 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1F)c1ccccc1F 8810689 IUMBPCRHRGYTHV-UHFFFAOYSA-N 456.392 5.037 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)c(F)c1F 8833263 ORHOWYHZUSUXAC-UHFFFAOYSA-N 475.876 5.155 0 40 JKAB Cc1ccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc(Br)cc3)C(=O)O2)cc1 8854701 DNHLKDIGMHOCIT-ZHZULCJRSA-N 462.299 5.321 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)o2)cc1 8861455 XTQFFRNPJNZUME-ZDUSSCGKSA-N 465.406 6.009 0 40 JKAB CCOCCCNC(=O)c1c(NC(=O)Cc2coc3c(C)c(C)ccc23)sc2c1CCCC2 8869194 ROOZQKJTNRDXJC-UHFFFAOYSA-N 468.619 5.328 0 40 JKAB O=C(COc1ccccc1)NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 8893031 MPZCWHFNXVEZHJ-UHFFFAOYSA-N 488.421 6.162 0 40 JKAB CCc1ccc(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@@]4(C)C3=O)cc2)cc1 8918195 GRSVAKIPYFDMCU-LJAQVGFWSA-N 478.552 5.223 0 40 JKAB biogenic O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccc(Cl)s1 8923646 AMOMVVHVYJATFE-OAQYLSRUSA-N 466.773 5.716 0 40 JKAB CC(=O)C(C(C)=O)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@@H](c3ccccc3)[C@H]3CCCC[C@@]31N=2 8926037 POEVUWKCELIZDE-XKVZAPNPSA-N 474.604 5.180 0 40 JKAB Cc1ccc(CN2CC(=O)N3C[C@H](c4ccccc4Cl)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8952418 RNMLTDNASTWDBG-MNNSJKJDSA-N 483.999 5.361 0 40 JKAB biogenic Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1 9008232 MOXUYMGJPNOWAR-AZGAKELHSA-N 461.403 7.123 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccc(Cl)cc3)CC2=O)cc1 9210515 GOMCDVBEQSFVNZ-FQEVSTJZSA-N 490.003 6.078 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)Nc1ccccc1F 9308966 LJLIDEHFJDJNFF-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1 9349211 WONVAXSXYAUBHN-UHFFFAOYSA-N 496.938 5.110 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(C(C)=O)cc2)sc(Cc2ccc3c(c2)OCO3)c1C 9390651 QIRWCFVZLXFTDW-UHFFFAOYSA-N 465.527 5.008 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)cc1 9445214 GKUBQIVDQCMZCF-UHFFFAOYSA-N 487.606 5.523 0 40 JKAB CN(C)c1ccc([P@](=O)(OCc2ccccc2)[C@@H](O)c2c(Cl)cccc2Cl)cc1 9471651 UPSOUJSQIOIVKA-MNNSJKJDSA-N 450.302 5.871 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)c(Br)c1 9478690 KXNCVPLSWBUBMZ-UHFFFAOYSA-N 452.308 5.287 0 40 JKAB Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(-c3ccccc3)cc2)cc1 9543739 DEIGVNIYXPVZID-UHFFFAOYSA-N 488.587 6.385 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3CCC[C@H]4CCCC[C@H]43)nnc2-c2ccncc2)cc1C 9550146 GFDYVLPWSAUZKC-NFBKMPQASA-N 461.635 5.219 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 9664187 CGQWOJSGPYTWOY-UHFFFAOYSA-N 464.934 5.047 0 40 JKAB O=C(NCCCn1ccc2ccccc21)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 9671092 FARJOFZDNQEGKC-UHFFFAOYSA-N 485.968 5.055 0 40 JKAB O=C(CSc1ccccc1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)N1CCCC1 9766411 VIXFIWCXLQVYNC-SFHVURJKSA-N 465.644 5.031 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccc(C)cc4o3)c2)cc1 9892116 LEOQESCNBNOWDR-KRWDZBQOSA-N 459.571 6.107 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)cc1 9949277 UBRJSKYSTNOOET-UHFFFAOYSA-N 487.353 7.062 0 40 JKAB C[C@@H](C/C=C/CSc1nc2c(c(=O)[nH]1)[C@](C)(C1CCCCC1)Cc1ccccc1-2)c1ccccc1 10013947 UCGFTCLZZOPCMO-QEBGQZETSA-N 484.709 7.673 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 10325055 SDNOGTLAXYEHGY-UHFFFAOYSA-N 454.567 5.387 0 40 JKAB CC(C)Cn1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1ccc(Cl)cc1Cl 11149659 DJYDWYZJPXMWKA-UHFFFAOYSA-N 494.835 6.904 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)Sc3nnc(N4CCCC4)n3C3CC3)ccc21 11274719 YZPFHCXOJVGNJA-QGZVFWFLSA-N 474.634 5.460 0 40 JKAB COc1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(OC)cc1NC(=O)c1ccccc1 11651386 JYIXUOQYJDKUQA-UHFFFAOYSA-N 468.509 6.001 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3c(C)cccc3C)c3c4c(sc3n2)CCCC4)cc1 12487419 GYJUAFVFJBVRLA-UHFFFAOYSA-N 489.666 6.593 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3ccncc3)n2-c2ccc(Br)cc2)cc1 12547092 UQHKEUADIXKBPJ-UHFFFAOYSA-N 479.447 6.682 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)cc1 12614223 AUTOWRAKUDWDMF-UHFFFAOYSA-N 494.414 5.247 0 40 JKAB COc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccc(Cl)cc2)ccc1NC(C)=O 13040621 XNWXHULSNDEHTP-UHFFFAOYSA-N 481.357 5.554 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](Sc2cccc[n+]2[O-])c2ccccc2)sc2c1CC[C@H](C)C2 13073003 QKNLMFAXRBJERM-AOMKIAJQSA-N 482.627 5.155 0 40 JKAB O=C(CSc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13074067 AFXCOICARMHYLQ-UHFFFAOYSA-N 454.617 5.135 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3C3CC3)S[C@H]2C(=O)c2ccc(C3CCCCC3)cc2)cc1 13145864 KFUVNEKDXHLNEZ-UKILVPOCSA-N 474.630 5.854 0 40 JKAB Cc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13498197 MYXPHYBDRSGQHK-RUZDIDTESA-N 450.579 5.571 0 40 JKAB COc1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 13502404 DLTSANOGXYKJIA-AREMUKBSSA-N 457.574 5.236 0 40 JKAB O=C(Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O)c1ccc(Br)cc1 13551882 VCMKEKSBINOEDJ-UHFFFAOYSA-N 498.174 5.972 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(S[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1 13576896 UBVPCGAPYKHGPL-FQEVSTJZSA-N 485.487 5.774 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 13667742 PYPZDPHWZOSSSP-WGDIFIGCSA-N 463.002 5.706 0 40 JKAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN21 13816619 RJGKIQRTYIVUHE-AALWMKDKSA-N 490.028 5.116 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCc3cc(Cl)cc4c3OCOC4)cc2)cc1C 14092685 IWPDWJQHKBXHTJ-UHFFFAOYSA-N 473.978 5.227 0 40 JKAB CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)[nH]c(=O)c12 14241418 HBUKRQXMSUMAHO-CQSZACIVSA-N 495.674 5.415 0 40 JKAB Fc1ccc(-c2nn(CN(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)c(=S)o2)cc1 14254075 DCFMBYJAUZFJSO-UHFFFAOYSA-N 457.918 5.337 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)c3)nc2c1 14270687 JUFMWDLCCAYSMR-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB Cc1ccc2cc(CSc3nnc([C@H](C)N4CCCCC4)n3-c3ccc(F)cc3)c(Cl)nc2c1 15125658 ZWYKATKOOXYPNY-SFHVURJKSA-N 496.055 6.756 0 40 JKAB O=C(OCc1ccc(Cl)c(Cl)c1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 15228751 YVWZKBUISLYCHY-UHFFFAOYSA-N 487.180 7.328 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 15955748 IDQAPIAOEFXQBG-LFPIHBKWSA-N 475.541 5.289 0 40 JKAB biogenic COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)N32)cc1 16042410 REBDNGNSDPWJKJ-ISKFKSNPSA-N 485.927 5.091 0 40 JKAB biogenic O=C(Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12)c1ccccc1Br 16734433 NIVDQGWKLFXOCV-UHFFFAOYSA-N 454.707 6.332 0 40 JKAB Cc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2cnn3-c2ccccc2)cc1 17042434 SZLOHZQCJVAKLB-UHFFFAOYSA-N 461.573 5.194 0 40 JKAB CCN(CC)C(=S)Sc1c(-c2ccc(Br)cc2)[nH]c2ccc(Br)cc12 20110794 WQSYOBRQOXYFFP-UHFFFAOYSA-N 498.309 7.079 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20234959 YFZXTPUWJPZQSK-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB COc1ccc(CNc2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3ccc(F)cc23)cc1 20382562 LLEBTVLAURYJGR-UHFFFAOYSA-N 456.926 5.481 0 40 JKAB O=C1C[C@H](Sc2cccc(C(F)(F)F)c2)C(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl 20385390 HGXPSVMMYZVTLG-AWEZNQCLSA-N 497.848 5.104 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccccc3)C2)cc1 20491362 RFKWSGVFUOSRTI-IZZNHLLZSA-N 496.636 5.790 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc5ccccc5c4)cc3)CC2)cc1 20529067 FKGCEEANNVTIJC-UHFFFAOYSA-N 463.581 5.617 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1 21005669 BODDIBJPDDIPAC-SANMLTNESA-N 485.540 5.051 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)c1 22066456 AXMGOLJZKRNOMF-UHFFFAOYSA-N 492.523 5.096 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22320510 GVUVZYMOZTYSSQ-XMMPIXPASA-N 487.021 5.120 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(OCc2ccccc2)cc1 22707281 BEIRYPYKXFEJJM-UHFFFAOYSA-N 470.981 7.448 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccccc3)[nH]c3ccccc23)cc1 27489050 FNRPCWXUMFGAFZ-SSEXGKCCSA-N 487.559 6.027 0 40 JKAB CCCOc1ccc(Br)cc1[C@@H]1C(C(=O)Nc2ccc(C)cc2C)=C(C)Nc2ncnn21 27563771 BEZRLTHZSJKIIA-JOCHJYFZSA-N 496.409 5.374 0 40 JKAB CCOc1ccc(NC(=O)c2nc(SCc3ccc(C)cc3)ncc2Br)cc1 27795515 ZQVNCJFKOQYSAZ-UHFFFAOYSA-N 458.381 5.491 0 40 JKAB Cc1nc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)sc1-c1ccccc1 29913484 XSLJFUPJTDNGCI-UHFFFAOYSA-N 455.586 5.233 0 40 JKAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3cc(C)ccc3C)CC2=O)cc1 31903653 YVGRRJXXOPJXBD-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB Cc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c(C)o1 32984742 SLHGVTSGLQKSSP-UHFFFAOYSA-N 453.567 6.009 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3cccs3)c2)c(C)c1 33264954 IVKIHAVAHBNCAQ-UHFFFAOYSA-N 490.654 5.520 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2cccc3ccccc23)cc1 33586810 BACJPIBTXMSDGX-RUZDIDTESA-N 456.567 6.187 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 33599546 SNJRUJFUDUWCDA-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 34857117 KRNVBAWJRPOJQV-IEGUWTFLSA-N 451.588 6.124 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 35362221 QNNRVJQKDSFFJE-GFCCVEGCSA-N 469.825 6.042 0 40 JKAB Cc1cc(C)n(CCN(C(=O)c2ccc(Cl)s2)c2nc3c(F)cc(F)cc3s2)n1 38902341 XIVOCGCCJMLGKQ-UHFFFAOYSA-N 452.939 5.450 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccccc2Oc2ccccc2)cc1Cl 39986566 YJLKPSJAZHUAHX-UHFFFAOYSA-N 488.993 5.180 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)c1ccccc1 44846096 QGUNQSMOLATOFV-XRKRLSELSA-N 482.605 5.882 0 40 JKAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@@H](CC1CCCCC1)c1ccccc1 57265416 KTHMGMLINZEHQS-NRFANRHFSA-N 473.543 5.520 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1cccc(Br)c1 57316269 MDVPFKOYVXGAOE-UHFFFAOYSA-N 494.208 5.276 0 40 JKAB Cc1cccc(Cl)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1F 57487573 YIBPJNTUDQACRH-UHFFFAOYSA-N 459.955 5.279 0 40 JKAB O=C(Nc1ccccn1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(Cl)cc1 67190110 JUTCXICMLMMLSG-DAFNUICNSA-N 454.711 5.728 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)c1 67240009 YIRHIRMDQHBPFW-UHFFFAOYSA-N 475.595 5.600 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(C)c(C)c1)c1cccc(C)c1 67689982 RXAZWZYCRRDLAO-UHFFFAOYSA-N 477.655 5.577 0 40 JKAB CCCC(=O)N1C[C@H](C)CC[C@]12O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 70691848 FIZHQYRFEXOULK-GBKVWTRQSA-N 483.737 6.326 0 40 JKAB biogenic O=C(c1ccc(-c2nc3ccccc3o2)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 72193681 JANCZSPNYLTDAX-UHFFFAOYSA-N 452.341 5.764 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ccccc3N2C(C)=O)cc1 100429494 CTRNPAUTZKSNIQ-DFXYEROKSA-N 498.579 6.282 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(Cl)c4)[C@@H]3C2=O)cc1 101076775 BLEWUOTVXDZSIJ-VXNXHJTFSA-N 462.933 5.180 0 40 JKAB CC[C@@H](C)c1ccc([C@@H](C)NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 102444352 ZYNNNDGUBJAXQM-YHGFBVCQSA-N 485.470 5.727 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1cccs1 102877467 FDINHHGBYBYBDZ-ACSYHNTCSA-N 488.628 8.018 0 40 JKAB C[C@@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc2c(c1)Nc1ccccc1S2 102997322 UPCUGYNUPTXDKJ-NXHRZFHOSA-N 450.560 5.064 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccccc3OCc3cccc(C)c3)C2=O)cc1 106783396 PLWQEDSFVHTQEP-UQQQWYQISA-N 459.567 5.998 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@H](O)C[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 123271524 MYTBRYDTPUQNOA-JLHVUQHKSA-N 458.727 7.032 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2cccc(Cl)c2)cc1 140196200 ZNKNLSDLKKDWMM-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CCN(CC)CCCNC(=O)CC(C)(C)CC(=O)Nc1ccc2c(c1)c1ccccc1n2CC 199429414 YUPXIDPCJMWDCU-UHFFFAOYSA-N 464.654 5.407 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1Br 215085210 VBXWHLCXHJNYGJ-CXUHLZMHSA-N 483.181 5.457 0 40 JKAB Nc1c(C(=O)Nc2cccc3ncccc23)sc2nc3c(cc12)C[C@H](c1ccccc1)CC3 215674418 FVSZQZRADLFPLU-QGZVFWFLSA-N 450.567 5.952 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccc(C)cc1 216305349 PXFGQLCOTUGQPN-HSZRJFAPSA-N 471.022 5.947 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 222551850 NKUKBYFZWQOKOE-QFIPXVFZSA-N 459.030 5.348 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1)c1ccc(OC)c(C)c1 222656789 SSKCAADICAXFPO-QFIPXVFZSA-N 466.603 5.302 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 222904552 MXLJSKYDDKUCLS-CQSZACIVSA-N 471.812 5.358 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 222976662 RWCBKUVLOVZRPJ-RTWAWAEBSA-N 455.425 5.407 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1C(C)C 223274989 LSDWXEXUNCKREM-QFIPXVFZSA-N 494.657 5.508 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2cc(C)cc(C)c2)cc1 223409330 SWJVPHPYSZFJFZ-DEOSSOPVSA-N 478.658 5.610 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n(-c2ccccc2)c1C 223559230 HCZRWTDNPMTGQO-UIOOFZCWSA-N 453.615 5.365 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc(C)c1Cl 223820536 OBEJUNQVQOXXJR-GOSISDBHSA-N 477.432 5.465 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C(=O)OC)cc1 223840503 MICCNXKBCRHOIL-UIOOFZCWSA-N 498.608 5.235 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1 224196912 ZTXXOUABBDBTJA-ULURBUQBSA-N 466.606 6.042 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224317855 GHDBUFKVSJGNAV-KRWDZBQOSA-N 497.488 5.425 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(C)cc(C)c3)o2)cc1 224322505 MNOSXIBPSSMWPC-FTJBHMTQSA-N 483.593 5.922 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 224454951 QZFVKLNWMLUZKN-RUZDIDTESA-N 499.438 5.539 0 40 JKAB Oc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)cc1 224506314 HCEHLMCKGKFUJT-XZOQPEGZSA-N 491.414 5.518 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)c1 224548478 GXLNLUXYDZVGHG-RPBOFIJWSA-N 476.001 6.489 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224783619 FZLHRZPNMRBBFN-HXUWFJFHSA-N 455.042 5.701 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224863294 ZRRVORYIPYXSDX-HKBQPEDESA-N 496.695 6.189 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224877535 GYTUSHQPFAMMFY-HNNXBMFYSA-N 471.425 5.309 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 224879980 CYRWJXSENHBJGF-RRPNLBNLSA-N 497.023 6.562 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 225099145 SLFYAJMUZHRKQE-XMMPIXPASA-N 457.014 5.284 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225132364 PXSQPERVVLODEH-NDEPHWFRSA-N 472.629 5.019 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 225136046 DJDYZXSNJYKSKB-IAGOWNOFSA-N 467.462 5.559 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccccc1 225160619 MJOBFOGAYUNSIY-XMMPIXPASA-N 473.082 6.079 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 225208280 LBLZTXUBXFEVDF-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 225250899 YLRMUPXFQKKGFD-ROUUACIJSA-N 481.489 6.116 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 225287236 QOSMMSCEMNVWQG-MHZLTWQESA-N 492.660 5.615 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1 225335191 WTPWKUBUJVWUSV-UXHICEINSA-N 474.449 5.870 0 40 JKAB Cc1ccccc1[C@H](NC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccccc1 225504691 KYIPYVYVUMZRCI-HHHXNRCGSA-N 454.664 7.363 0 40 JKAB CC1CCN(CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)CC1 225523610 ONPMLRYCRVQRBD-UHFFFAOYSA-N 455.042 6.291 0 40 JKAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225590567 KAZHDQINPRCNFH-UHFFFAOYSA-N 477.367 5.053 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 225615791 DZLCISCLKGALFQ-VGOFRKELSA-N 481.489 5.949 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225641104 HTPHAHGVAGNBRL-VFNWGFHPSA-N 469.840 5.911 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 225657105 GMEXCHRLMCJUTL-MHZLTWQESA-N 493.047 5.448 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225742401 DOMFREVDXSNFHV-JPYJTQIMSA-N 493.475 6.020 0 40 JKAB FC(F)(F)c1cc(N2CCCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225972344 PXVCFZVGNQKGRX-UHFFFAOYSA-N 463.573 5.284 0 40 JKAB COc1cccc(CC(=O)OCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)c1 229800589 WGNFHYMJXSCACE-GJCFKGLDSA-N 494.591 5.604 0 40 JKAB COc1cccc(CNc2nc(O)cc([C@@H]3CN(Cc4ccccc4)C[C@@H]3c3ccc(C)o3)n2)c1 230035451 ZVLBSDXVCASQTD-RPWUZVMVSA-N 470.573 5.088 0 40 JKAB Cc1ccc(Oc2cc(C)nc([C@@H]3CCCCN3C(=O)c3ccnc(-c4cnn(C)c4)c3)n2)cc1 257287205 POYARVPYSUUKTD-DEOSSOPVSA-N 468.561 5.049 0 40 JKAB O=C(c1cccnc1-c1cncs1)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257298564 RMGWOCPQKHFWPU-QGZVFWFLSA-N 464.978 5.457 0 40 JKAB Cc1ccc2[nH]c(C(=O)N(CC(=O)O)Cc3c(F)cccc3Cl)c(-c3ccccc3)c2c1 257313455 USNCPIYCWGBVIN-UHFFFAOYSA-N 450.897 5.663 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)cc2)cc1 408549015 VRFISXPUVFHURM-UHFFFAOYSA-N 480.633 6.512 0 40 JKAB COc1ccc(NC(=O)COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 408553559 ATBMFFSLQOJMKY-UHFFFAOYSA-N 488.971 6.771 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1 408558813 WDHBEYJXQPUQQW-XMMPIXPASA-N 474.409 6.750 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1cccc(OC(C)C)c1)S(=O)(=O)c1ccccc1 408602181 CNGIBJIQJYXDNU-UHFFFAOYSA-N 472.994 5.270 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408625557 SXGZBJNBFSVLRK-UHFFFAOYSA-N 484.499 6.220 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccccc3OCc3ccccc3)C(=O)O)o2)c1 408633494 NJFYGESJXAGUHG-UCQKPKSFSA-N 490.537 5.551 0 40 JKAB CCc1nc(S/C(=C\c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C(=O)O)n[nH]1 408633527 ZJIRWYKPXLLTNX-NDENLUEZSA-N 452.967 5.550 0 40 JKAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Oc2ccccc2)c(Cl)c1 408636527 RQMUGYYGDSLVHO-UHFFFAOYSA-N 488.993 5.228 0 40 JKAB C[C@H](NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1)c1ccccc1 408644427 FQSXCTAKIJCIIK-IBGZPJMESA-N 494.975 5.662 0 40 JKAB CCc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 408662619 FXXBQKZKHUPIEC-RZTXVSJASA-N 465.590 5.662 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2ccc(Cl)cc2)cc1C 408698610 OOIUIJUEMRCYSC-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1-c1ccccc1)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 408765156 KKHSIVCBYIPSJQ-BAVAKQCBSA-N 479.579 6.777 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC(C)C 408800663 QKJPCRQXZXNHGJ-QSKCYFGKSA-N 479.666 6.784 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 408927674 ZGZUYMJNZHMSIV-UHFFFAOYSA-N 489.062 5.654 0 40 JKAB Cc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccc(Cl)cc2)cc1C 409096300 DDXYCZPTWDYXJC-KDURUIRLSA-N 469.054 6.086 0 40 JKAB CC(=O)Oc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)cc1 409184359 WKBVUMCKEBLYKS-UHFFFAOYSA-N 494.330 6.174 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc(OC)cc3)C(=O)O2)cc1OCC 409188313 GKBMLFBLSPHFMW-JWGURIENSA-N 487.508 5.056 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)ccc1OCc1ccc(Br)cc1 409193467 DHXQCOGOCUTCNI-UHFFFAOYSA-N 491.223 6.801 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3Cl)cc2Br)C1=O 409232150 NHBWAVRLTHAALZ-VXLYETTFSA-N 496.810 6.136 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C1=O 409235891 CSJWDSGFRVTWNP-WOJGMQOQSA-N 466.784 6.128 0 40 JKAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 409251531 RAEOZOXAZGXLMY-UHFFFAOYSA-N 463.814 5.295 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 409262490 HKGQBXMZEBOBIE-UHFFFAOYSA-N 464.631 5.734 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1Br 409271760 MTLKBOJCAIEBKH-UHFFFAOYSA-N 450.379 5.410 0 40 JKAB O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]21 409336529 OYWHPHAYAPTJGY-APSXZJPFSA-N 459.973 6.914 0 40 JKAB COc1ccc(OC(C)C)c(-c2ccc(C(=O)O)c(COc3ccc(Cc4ccccc4)cc3)n2)c1 585265966 VWMADLJFKUDNJD-UHFFFAOYSA-N 483.564 6.412 0 40 JKAB CC(C)CCN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(F)c(Cl)c1)O2 585268183 WLSHVAYOYUSZJQ-RUZDIDTESA-N 461.961 5.378 0 40 JKAB Cc1ccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)COc2ccccc2)cc1F 643575318 CIUHOAFCCKKJAK-UHFFFAOYSA-N 460.593 6.267 0 40 JKAB CN1CCCCCCN(C(=O)Cc2ccccc2Cl)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583706 FZDMLUMTNPVQPR-RSXGOPAZSA-N 483.052 5.747 0 40 JKAB CC(C)CN1C(=O)C2(CCN(C(=O)c3cc4ccccc4[nH]3)CC2)C[C@H]1Cc1ccc(F)cc1 2037846637 UVEHSPWPMZRCFN-HSZRJFAPSA-N 461.581 5.029 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(Br)cc4C)sc3n2)cc1 661501 GPPMEBWNPZLQSE-UHFFFAOYSA-N 468.376 5.877 0 40 JKAB CCc1ccc(OCC(=O)Nc2cccc3c(NC(=O)COc4ccc(CC)cc4)cccc23)cc1 675195 CGCIFSCCWQYVPJ-UHFFFAOYSA-N 482.580 6.000 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 862951 OZYHCWCWNCCZNY-UHFFFAOYSA-N 455.465 5.079 0 40 JKAB O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)N1c2ccccc2Sc2ccccc21 886843 QTWYKIWFACGCAM-UHFFFAOYSA-N 459.531 5.567 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2Cc2ccccc2)cc1 916256 NELLSAJYJGMBNX-UHFFFAOYSA-N 486.597 5.147 0 40 JKAB CC(=O)c1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(C(C)C)cc2)c1 921825 YSRLSDAVJUYCCO-NDEPHWFRSA-N 498.627 5.640 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccc(OC)cc1 1222241 QEOJQIDVVLUYPI-UHFFFAOYSA-N 470.598 5.529 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=O)Nc2ccc(Cl)cc2)cc1 1327572 ISXFTJFDISNKPT-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cccs2)c2ccc3c(c2)OCO3)cc1 1333515 GTKIGJFZHHYAEU-VWLOTQADSA-N 476.598 5.622 0 40 JKAB Cc1ccc([C@@H](c2nnnn2C2CCCCC2)N(Cc2ccc(F)cc2)Cc2ccco2)cc1 1345993 AWZOLNJCEBWHFM-SANMLTNESA-N 459.569 6.011 0 40 JKAB CC(=O)N1CCc2cc(-c3nc(NC(=O)c4c(C)nn(-c5ccccc5)c4Cl)sc3C)ccc21 1365649 HYFMSTOQCFGCJG-UHFFFAOYSA-N 492.004 5.427 0 40 JKAB CCCN1C(=O)N(c2cccc(Cl)c2)[C@@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C 1507014 AIRXIHBNHVMCDN-SFHVURJKSA-N 451.354 5.673 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C(C)C)ccc4o3)c2)c(C)c1 1862899 FFDQKTCICTYDKL-UHFFFAOYSA-N 459.571 6.067 0 40 JKAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 2081026 SRGIWWFWKJUZNW-ONUIUJJFSA-N 495.962 6.843 0 40 JKAB Cc1ccccc1-c1nc2cc(NC(=O)c3cccc4c(Br)cccc34)ccc2o1 2081850 UVDOLSJIKTUJGQ-UHFFFAOYSA-N 457.327 6.971 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 2081950 XNLZAPRWPJIGOT-ZDUSSCGKSA-N 472.010 5.867 0 40 JKAB CCCC[C@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O 2100091 MJAALYDNOUBWAK-QFIPXVFZSA-N 461.514 5.207 0 40 JKAB biogenic CCOC(=O)CSc1nc2c(c(=O)n1-c1cccc(C)c1)C1(CCCC1)Cc1ccccc1-2 2246435 LBOZBZJKTYWMPS-UHFFFAOYSA-N 460.599 5.231 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc1 2264277 DJKDTJHHSCYHEB-UHFFFAOYSA-N 481.643 5.790 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)ccc1OCc1ccccc1 2489406 GHLTWDPMXABOHA-HHHXNRCGSA-N 490.515 5.525 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)Sc1ncc(C(F)(F)F)cc1Cl)oc1ccccc12 2637378 LYXRAOIVLQIEJP-LLVKDONJSA-N 480.895 6.781 0 40 JKAB COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3n2)cc1 2641464 XLWVEIMGHYIHRG-LJQANCHMSA-N 467.565 6.636 0 40 JKAB CSc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)Cc2ccccc2O3)cc1 2691161 VJEOEQTZEWGCNU-UHFFFAOYSA-N 471.607 6.293 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2Cc1ccc(Cl)cc1 2692026 QZPLPBKLLPNVHM-UHFFFAOYSA-N 471.937 5.074 0 40 JKAB Cc1nn(Cc2ccc(C(=O)Nc3ccc(Br)cc3Cl)o2)c(C)c1Br 2763017 GLJTVZXIDQBPDJ-UHFFFAOYSA-N 487.579 5.572 0 40 JKAB COc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1OC 2799130 RRUDKEYSTUADDA-ZDUSSCGKSA-N 463.481 5.299 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccnc3Cl)nnc2-c2ccc(Cl)cc2)cc1 3280843 PDHDHBWPDZALQP-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(c2ccccc2)c2ccccc2)cc1OC 3308093 ZBJLURXUAOZKAY-UHFFFAOYSA-N 475.548 6.535 0 40 JKAB O=C(c1ccc(OC(F)(F)F)cc1)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1 3333514 JMCNIPIVAYZSAL-UHFFFAOYSA-N 472.463 6.695 0 40 JKAB COc1ccccc1-n1c(S[C@H](C)C(C)=O)nc2scc(-c3ccccc3Cl)c2c1=O 3416832 IFHNFELWNSDEBC-CQSZACIVSA-N 471.003 5.846 0 40 JKAB C[C@@H](NC(=O)COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12)c1ccccc1 3530445 TWWOBISKLVKEKZ-QGZVFWFLSA-N 476.479 5.537 0 40 JKAB COc1ccc(NC(=O)[C@H](c2ccc(OC)cc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 3615393 VGCOUUJZIWTBPM-SANMLTNESA-N 490.581 5.310 0 40 JKAB CCCCCCOc1ccc(-c2nc3s/c(=C\C4=Cc5ccccc5O[C@@H]4C)c(=O)n3n2)cc1 3651025 BXMZMTJSQZLXNM-YLPLVBRQSA-N 473.598 5.141 0 40 JKAB COc1cc(OC)cc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4C(C)C)coc3c2)c1 6162622 LTQKWTZPGCCGIM-UHFFFAOYSA-N 460.482 5.945 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2-c2ccccc2)cc1OC 6177660 MRZVRRUGRWELPN-UHFFFAOYSA-N 495.004 5.644 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1 6280738 VNOJBOXLMUKNRZ-UHFFFAOYSA-N 483.424 6.204 0 40 JKAB CCOc1ccc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 6601134 XVVUOXFDJASWRT-UHFFFAOYSA-N 455.992 6.141 0 40 JKAB COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccccc3-c3ccccc3)sc1C2 8396274 SVRIWNHBARCTBY-UHFFFAOYSA-N 477.383 6.405 0 40 JKAB CC(C)C(=O)Oc1ccc(C(c2ccc(OC(=O)C(C)C)cc2)c2ccccc2C(=O)O)cc1 8452252 KWMBLROKOWWCBZ-UHFFFAOYSA-N 460.526 5.688 0 40 JKAB COc1ccc(C(=O)O)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 8833313 RJEZVXKNDHODSU-QPJJXVBHSA-N 491.352 5.487 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1 8834886 VUYKFXGAOAQUKD-QHCPKHFHSA-N 468.981 5.122 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3c(C(=O)Nc4ccccc4)oc4ccccc34)n[nH]2)c(O)c1 8845646 FHARUEBHYGUULU-UHFFFAOYSA-N 452.470 5.342 0 40 JKAB COc1cccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c1 8923680 STFHDXFYEGKMCU-DEOSSOPVSA-N 456.325 5.009 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2ccc(C)cc2C)c1C 8926529 IYOKPQGMNPAALK-UHFFFAOYSA-N 470.978 5.547 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(OC)cc3)sc2c1 9242818 OIIKQESHWYIGNL-HSZRJFAPSA-N 468.534 5.724 0 40 JKAB Cc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2ccc(C)cc2C)cc1 9295390 LWNOXDGNRHJIRK-RPBOFIJWSA-N 485.613 5.180 0 40 JKAB CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1 9308938 WBURDXWJVOVLRW-UHFFFAOYSA-N 463.994 5.385 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc4ccccc4c3)nnc2-c2ccccc2Cl)cc1 9309332 XQOWEBZWOOCXCE-UHFFFAOYSA-N 469.997 7.024 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(Cl)cc2)c1 9309433 DXEPWZNSWWIDSB-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nnc2-c2ccccc2Cl)cc1 9309576 VFULUQYRFHFYMI-UHFFFAOYSA-N 493.032 6.280 0 40 JKAB O=C(c1cccs1)c1ccccc1C(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 9336454 JENAUZDFDLCTAJ-UHFFFAOYSA-N 463.946 5.487 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)cc2)cc1OC 9346218 QNQSDXXYXGBZTC-JWQCQUIFSA-N 490.922 5.301 0 40 JKAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@H](C)c2ccccc2)c1 9355521 WLWWVTRPOFJMAQ-QJWGWKRISA-N 488.587 7.159 0 40 JKAB Cn1c(-c2ccc(F)cc2)c([C@H]2c3ccccc3C(=O)N2CCc2ccccc2)c2ccccc21 9355561 PZCUMLONVKLBFL-SSEXGKCCSA-N 460.552 6.772 0 40 JKAB COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2ccc(Cl)cc2)c1 9413757 ACEBKAUMDSCJQE-UHFFFAOYSA-N 450.878 5.365 0 40 JKAB C=Cc1ccc(COc2ccc(-c3nc(N)ncc3-c3ccc(OC)c(OC)c3)c(O)c2)cc1 9430465 INZNGESKXXCDKR-UHFFFAOYSA-N 455.514 5.338 0 40 JKAB biogenic CCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3nnc([C@H]4COc5ccccc5O4)o3)n2)cc1 9448770 DTVOBGLEOCLLCH-JLTOFOAXSA-N 494.598 5.387 0 40 JKAB COC(=O)CCSc1nc(N)c2c3c(sc2n1)[C@H](c1ccccc1)S[C@H](c1ccccc1)C3 9461811 YEDPHKJUGJXULD-RXVVDRJESA-N 493.679 6.049 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)Nc1ccc(C(F)(F)F)cc1 9517711 RBURCEVOXVQCPN-UHFFFAOYSA-N 463.872 5.219 0 40 JKAB CC(C)OCCCn1c(S[C@H](C)C(=O)N(C)c2ccccc2)nc2cc(Cl)ccc2c1=O 9546800 OFRPJBJGMSISLU-QGZVFWFLSA-N 474.026 5.009 0 40 JKAB CCCN(C(=O)Nc1ccc(C)cc1Cl)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9607100 HGCSOTDAIRNHJK-UHFFFAOYSA-N 468.066 8.268 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@H]2c2ccc(Br)cc2)cc1 9679143 DWLFFWUJQCLBCD-HSZRJFAPSA-N 478.777 6.551 0 40 JKAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 9691074 GDRWUXCEGXFBHU-NDEPHWFRSA-N 481.577 5.397 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1)Nc1ccc(Cl)cc1 9749976 UYRVMRKYRLHURU-UHFFFAOYSA-N 481.986 5.637 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 9892126 BJRYGQGBLKIQRG-ZDUSSCGKSA-N 490.448 5.877 0 40 JKAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nc2sccc2c(=O)n1-c1ccccc1 10490619 YWVSOPVNYOZYFO-ZWKOTPCHSA-N 463.628 5.065 0 40 JKAB COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)c1cccc3ccccc13)CC2 11726254 LXFHWKJSFNRTQE-MUUNZHRXSA-N 481.592 6.292 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2)c1cc(-c2ccc(Cl)cc2)on1 11915937 GMLGBPLNDJHVBH-INIZCTEOSA-N 485.993 5.096 0 40 JKAB Cc1ccsc1[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1cccs1 12478150 PERKBHNYQBRUSB-VWLOTQADSA-N 480.699 5.922 0 40 JKAB Brc1ccc(SCc2nc(NCc3cccnc3)c3c4c(sc3n2)CCCC4)cc1 12566118 VVAHAPMMHHWVCF-UHFFFAOYSA-N 497.487 6.632 0 40 JKAB CCOC(=O)c1sc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CCCC4)nc1C 12636169 RPNCAAGJSCIHNR-UHFFFAOYSA-N 488.660 5.120 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)NCc1ccc(C)cc1 12796679 VTJJZQRIHZVQRR-UHFFFAOYSA-N 454.526 5.104 0 40 JKAB C[C@@H](NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1)c1ccccc1Br 12817372 PFXBMURKGFCSAE-CYBMUJFWSA-N 465.800 5.558 0 40 JKAB COc1ccc(NC(=O)[C@H]2CSc3c(sc(=O)n3Cc3ccccc3)[C@@H]2c2ccccc2)cc1 12861462 VFUIHWYTLIJZDZ-XZOQPEGZSA-N 488.634 5.459 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)Cn2nc(C)c3ccccc3c2=O)c1 12892217 JXWUHZOFEGEQEN-UHFFFAOYSA-N 483.446 5.163 0 40 JKAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1cc(Cl)ccc1Sc1ccccc1 13108592 GWILTGFATSPDDW-AREMUKBSSA-N 492.000 5.213 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1 13112407 YFYFBFLUYNOXGR-XMMPIXPASA-N 470.598 5.934 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2cccs2)N3)sc(C)c1C 13121892 OGEASZXVZWLMSL-SWLSCSKDSA-N 498.552 5.712 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NCC12CC3CC(CC(C3)C1)C2 13131880 BNFKVGQMJWDXHM-UHFFFAOYSA-N 493.076 6.012 0 40 JKAB COc1ccc2[nH]c(C)c(CCN(Cc3cccnc3)C(=S)NCCc3ccccc3)c2c1 13283395 LWHNWOVXIRTHOI-UHFFFAOYSA-N 458.631 5.042 0 40 JKAB O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(Br)o1 13305284 AGNIVMREDYAXIF-UHFFFAOYSA-N 490.162 5.402 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1cccs1 13497292 SBTXDIPETWJXBE-XMMPIXPASA-N 466.603 5.572 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(Cl)cc2)cc1 13498032 TYWYNBHHNBJBCQ-VWLOTQADSA-N 483.033 5.786 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13499325 MOZHNAWOZXZCNM-AREMUKBSSA-N 488.611 5.296 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499551 HQMRXRVOUCPXGY-AREMUKBSSA-N 486.664 5.820 0 40 JKAB CCN(Cc1ccccc1)[C@H](c1cccc(C(F)(F)F)c1)c1nnnn1Cc1ccc(OC)cc1 13561786 ZFWSKZFXCDIUOI-XMMPIXPASA-N 481.522 5.360 0 40 JKAB FC(F)Oc1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(Br)cc3)=NN21 13942394 VOAUAPAQKJVLDC-DENIHFKCSA-N 471.301 6.293 0 40 JKAB O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 14153368 ZRVJCUCESULBSJ-UHFFFAOYSA-N 469.872 5.804 0 40 JKAB CC(=O)c1sc(-c2ccc(OCc3nnc(-c4ccc(Br)s4)o3)cc2)nc1C 14198307 WCDROIWLDSBFDL-UHFFFAOYSA-N 476.377 5.774 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccc(Cl)c(Cl)c1 14271382 WFKSQAHTZUYCNO-UHFFFAOYSA-N 469.349 5.894 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)/C(=C/c1ccco1)c1ccccc1 15230423 RTIBRYDJKWNUPH-LYBHJNIJSA-N 450.560 5.024 0 40 JKAB COc1cccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Sc2ccc(C)cc2)c1 15860694 WTRZXIZUAHPOMI-UHFFFAOYSA-N 491.613 6.629 0 40 JKAB CCCCNS(=O)(=O)c1ccc2c(c1)nc(SCC(=O)c1ccccc1Cl)n2CCCC 15910871 PYLVVAIKBOJDSD-UHFFFAOYSA-N 494.082 5.543 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)ccc1Cl 15913458 BSPXCNMFUXHULY-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1c(CC(=O)N[C@@H](C(=O)O)c2ccccc2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 15955713 NCWFQQVPYDRYAY-AREMUKBSSA-N 485.467 5.138 0 40 JKAB biogenic CCOc1cc(OCC)cc(C(=O)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c1 16688195 MSRVWXMAZPQDSS-UHFFFAOYSA-N 466.541 5.932 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(SCc3ccccc3)s2)c(Br)c1 16713470 KTFGMQLXOXYFCL-UHFFFAOYSA-N 466.451 5.632 0 40 JKAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(OCc3ccccc3)c2)N1C[C@H]1CCCO1 16751214 QZZXMEGLUSVMJB-ATIYNZHBSA-N 467.521 5.096 0 40 JKAB O=C(/C=C\c1ccccc1)N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 16790889 RNCHQAWWYPISEO-YDZSZYSISA-N 463.217 5.152 0 40 JKAB O=C(Cn1nc(C2CCCCC2)n(-n2cccc2)c1=S)Nc1cccc(Cl)c1Cl 16807155 FRFCHGZKDVXUFA-UHFFFAOYSA-N 450.395 5.520 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccncc2)cc1 19823387 GTQLPJXMMGNJBU-UHFFFAOYSA-N 459.575 5.076 0 40 JKAB S=C(c1ccccc1OCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19842728 JQDMTWDVGWFMGF-UHFFFAOYSA-N 478.661 6.348 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(F)ccc1F 20011928 KDCCOTXBYVWCBN-UHFFFAOYSA-N 485.339 5.101 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(-c4ccc(F)cc4)o3)sc2c1 20411501 SCTVMMXGOVQSJD-JLHYYAGUSA-N 464.518 6.304 0 40 JKAB C[C@@H]1Cc2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449542 RQFGTEGORBSTGE-CYBMUJFWSA-N 479.360 5.525 0 40 JKAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1 20456510 JEHDRAJOVXIDOD-OAQYLSRUSA-N 466.603 5.436 0 40 JKAB Cc1ccc(CN(C)C(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 20459730 KOSZDFVLTNWPNG-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB COc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccc(Cl)cc2)cc1 21456062 HKEZRMCNLSPEQS-UHFFFAOYSA-N 464.978 5.005 0 40 JKAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)c1occc1CS(=O)(=O)c1ccccc1 22023417 RBZCKHWGQALVJK-UHFFFAOYSA-N 453.604 5.140 0 40 JKAB CN1CCN(Cn2nc(-c3sc4ccccc4c3Cl)n(-c3ccccc3)c2=S)CC1 22036786 XOMTWEWDRGPPAJ-UHFFFAOYSA-N 456.040 5.143 0 40 JKAB Cc1ccc(-c2noc(CN(C(=O)[C@@H]3CCCN(c4ccc(C)cc4)C3)C3CCCC3)n2)cc1 22255750 JFSZMCIVGCBMEE-HSZRJFAPSA-N 458.606 5.541 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2ccc(C)cc2)cc1 22344978 XWUQZUSIJLVAGD-QFIPXVFZSA-N 480.630 5.083 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 22428942 KOIOZQTXKDAPSC-GOSISDBHSA-N 476.520 5.087 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430870 OTGVGOVOTCSTKW-XMMPIXPASA-N 471.022 5.420 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22431449 IGYXLTSUMGOPGB-SFHVURJKSA-N 491.440 5.683 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nc2c1 22534565 NPNHBSABOZUACC-UHFFFAOYSA-N 452.766 6.404 0 40 JKAB CCCCc1ccc(NC(=S)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 22716379 BSAGEIKFFVYMAW-UHFFFAOYSA-N 479.640 6.411 0 40 JKAB Cc1ccc(Sc2cnc(SCc3cccc(C)c3)nc2C(=O)Nc2ccccc2F)cc1 28293089 NULATAWVTWRFJH-UHFFFAOYSA-N 475.614 6.928 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2Cl)CC1 30822866 UOCVVEJWAIQKDQ-UHFFFAOYSA-N 454.014 5.239 0 40 JKAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cccc3c2O[C@H](C)[C@@H]3C)cs1 32829453 CQISTQPMWIWZPY-LSDHHAIUSA-N 452.532 5.078 0 40 JKAB CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(Cc3ccccc3)C[C@@H]12 33428983 MIEOGAKZEZQIJG-XRKRLSELSA-N 485.031 5.304 0 40 JKAB biogenic COc1ccc(/C=C\C2=Nc3c(c(C)nn3-c3ccccc3)C(C(F)(F)F)(C(F)(F)F)O2)cc1 34780102 OIFFMMDCRWASEQ-RAXLEYEMSA-N 481.396 6.283 0 40 JKAB C[C@@H](NC(=O)CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)c1ccccc1 34857205 LTWCPOICSLMGNC-OZHVRZOASA-N 459.546 5.180 0 40 JKAB CCc1ccccc1NC1=NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S1 35043078 LTOXLMXBNVGPOS-NDENLUEZSA-N 453.907 6.153 0 40 JKAB Cc1ccc(C2=NN3[C@H](c4ccc5noc(-c6ccccc6)c5c4)Oc4ccccc4[C@H]3C2)cc1 36345454 RDPKHWZYLWAYNE-OFSOJUDTSA-N 457.533 7.046 0 40 JKAB COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccs2)[C@@H]2[C@@H](S3)[C@H]3CC[C@@H]2C3)cc1 37117882 XVOKGWXJRLXHDE-IZRPIXQDSA-N 484.668 5.271 0 40 JKAB Cc1ccc(-c2cc3c(SCc4nc(-c5ccc(Cl)cc5)oc4C)nccn3n2)c(C)c1 38651993 XTJKRPUEUBVKPJ-UHFFFAOYSA-N 460.990 6.922 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1Cl 38757130 LMDIRHNLCBKMLJ-UHFFFAOYSA-N 493.368 5.223 0 40 JKAB CCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(F)cc45)ccc32)c1-c1ccc(Cl)cc1 40397503 DNXCOSNZCDZLKS-UHFFFAOYSA-N 485.950 5.790 0 40 JKAB CCOc1ccc(-c2csc3c(=O)n(Cc4ccc(N5CCCC5=O)cc4)cnc23)cc1OCC 44167053 QXVCPVNMKZKEIV-UHFFFAOYSA-N 489.597 5.098 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N[C@H](C)CCc1ccc(Br)cc1 59988131 IXRLAJGJQIIDFT-OAHLLOKOSA-N 460.803 5.407 0 40 JKAB COc1ccc(-c2csc3ncnc(N4CCC[C@H](CN(C)Cc5cccnc5)C4)c23)cc1 65567864 WBLVXHHMEMQCMI-HXUWFJFHSA-N 459.619 5.110 0 40 JKAB O=c1c2sccc2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccc(F)cc1 71327581 IYFPMWGWIWVBJF-UHFFFAOYSA-N 450.482 5.957 0 40 JKAB O=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)NCc1ccc(-c2nc3ccccc3s2)o1 89878644 VXSOXKVXRCNJIV-IBGZPJMESA-N 469.975 5.329 0 40 JKAB CN1C(=O)[C@H](NC(=O)Nc2cccc(SC(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21 95929306 PLCDEYTXCMWNRX-NRFANRHFSA-N 484.503 5.260 0 40 JKAB COc1ccccc1[C@H]1CC(c2c(C)nc3ccccc3c2-c2ccc(Cl)cc2)=NN1C(C)=O 95946191 APYOHVGAAWMYOZ-RUZDIDTESA-N 469.972 6.570 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1)c1ccccc1Cl 97657510 DFJLUHYGEQGBKS-LOQDGXIQSA-N 464.905 5.506 0 40 JKAB Cc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2cccc3ccccc23)cc1C 97898296 CXQOHDUJPIDXME-OVXWJCGASA-N 463.537 5.883 0 40 JKAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4C[C@]5(C)C[C@@H]4CC(C)(C)C5)c3n2)cc1 100636467 OFPAUSVUAVAKJA-IVCQMTBJSA-N 454.521 5.383 0 40 JKAB O=C(Nc1cccc(Nc2ccccc2)c1)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 101115088 LWOHWYAUUKVQSV-LYBIEXDWSA-N 492.421 5.718 0 40 JKAB COc1cc(-c2ccc(NC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)c(OC)c2)ccc1NC(=O)[C@H]1C[C@H]2CC[C@H]1C2 102062430 YKLKDAUJNMCJJR-IKTSVHANSA-N 488.628 6.120 0 40 JKAB C[C@@H](NC(=O)CSc1ccccc1C(=O)Nc1ccccc1-c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 102334461 LBMZWRNPCRGOQJ-ZJPWWDJASA-N 484.665 6.639 0 40 JKAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 102864383 SCDMWIVARPGQQM-YPAWHYETSA-N 497.776 5.462 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccccc1F 106971629 NXKHFYGIBUUNPO-UHFFFAOYSA-N 464.762 6.750 0 40 JKAB O=C(c1ccccc1NS(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 108979809 NSTXYZPMHHOPHI-UHFFFAOYSA-N 456.567 5.330 0 40 JKAB CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@](C)(C(=O)O)C[C@@H](O)[C@]3(C)CC[C@]21C 169748444 JTBGJQZJEYVBJZ-BUJKXLNBSA-N 472.710 6.204 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 222485783 UOCCNSVBVATVSF-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 222902450 BJMXMULCYCTQEX-JOCHJYFZSA-N 481.489 5.601 0 40 JKAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223197645 QAUVOETWUIPAEO-RUZDIDTESA-N 466.984 5.536 0 40 JKAB COc1cccc(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 223410137 HLAWUOACEKNWDT-QFIPXVFZSA-N 480.630 5.002 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccc(OC)cc3)o2)cc1 223446514 AHHLEFSFWWZLBI-IZZNHLLZSA-N 499.592 5.310 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223519711 IJKIODUKFHEBJN-QDPGVEIFSA-N 491.075 6.054 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 223747429 ONVWMJYMKXHHCC-NRFANRHFSA-N 451.394 5.096 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 223934653 GBGPCIUIPDTBDP-UHFFFAOYSA-N 456.523 5.948 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224109450 DNYSPFCIFLSBOD-IBGZPJMESA-N 489.454 5.249 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 224112893 ZKNJIEFKCMJHPP-GOSISDBHSA-N 489.454 5.283 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)cc1 224231679 NOTSPSJRUBZHTN-LOSJGSFVSA-N 457.624 6.620 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 224247067 AYKRJTOQMQCBJR-SANMLTNESA-N 463.021 5.439 0 40 JKAB COc1ccc(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224282332 AABOKLAJEYHCDP-HHHXNRCGSA-N 472.629 5.101 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)c1 224313883 FXASMIFRFFOEEG-ZEQRLZLVSA-N 460.006 5.715 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 224378708 DQKKXHGYLXJQKE-LOSJGSFVSA-N 474.033 6.221 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccccc1C 224379739 PNQJKLYWIDDQAD-UHFFFAOYSA-N 458.602 5.552 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 224380162 XRCRNKFLTYYINX-IBGZPJMESA-N 477.476 6.239 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 224422148 UGFYIYBNLBIZGP-AWEZNQCLSA-N 473.803 5.518 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 224548904 FNXHHIOGGHYNJC-RPBOFIJWSA-N 476.001 6.489 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C)c(C)c1 224578726 JAXUXJAYRHNUTD-IZZNHLLZSA-N 454.599 5.675 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 224807521 IYUWMATXRKTJPI-JOCHJYFZSA-N 465.421 5.260 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CCc2ncc(-c3cccc(Br)c3)o2)cc1 224890575 XYYVDHSFNSEISD-UHFFFAOYSA-N 471.351 5.632 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)ccc1Br 224925918 NJSRVAANUOBUPZ-SFTDATJTSA-N 455.425 5.285 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 224926710 ODSDPKJDLKJZQJ-UHFFFAOYSA-N 460.814 7.072 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1F 224964323 ZJEKSUWTDZRVND-MHZLTWQESA-N 476.567 5.206 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 225100183 MTCSRJZJCMHVKT-RUZDIDTESA-N 487.109 6.138 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225145989 OYEFRSSUGUKBKK-FQEVSTJZSA-N 455.042 5.701 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(CC)c2C)cc1C 225155527 TVRNIANHSUAHRA-JWQCQUIFSA-N 461.635 5.354 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225213288 QDSVPCRLQDYFPA-HZPDHXFCSA-N 485.452 5.698 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 225251390 NIYFHRILLAKGQD-QFIPXVFZSA-N 481.489 6.199 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 225332230 IPJDJKPZYSVCDE-OAQYLSRUSA-N 485.452 5.699 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 225336487 ROJJFFGQJSRLMB-MUUNZHRXSA-N 456.630 5.402 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 225369747 NWPBOHBMAJKQSI-HHHXNRCGSA-N 460.593 5.233 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C)cc1C 225488024 JLKSPIGMJQZAHJ-HHHXNRCGSA-N 490.619 5.378 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c2ccccc2O1 225619109 YUXJEYXXMUAMFI-XMMPIXPASA-N 466.046 7.445 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)c1 225627478 VMIRKQBULQFDKM-RRPNLBNLSA-N 487.673 5.616 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2O1 225628559 ZIJXUWYXMRHSPP-DEOSSOPVSA-N 478.614 5.081 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 225742510 ZZMKTIJITRDSDG-JPYJTQIMSA-N 495.516 6.339 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)c1cccc(OCc2ccccc2Cl)c1 225779604 UOYRDQBNTMHNJI-UHFFFAOYSA-N 494.374 7.626 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3Br)o2)c(N)c1 226348625 MUSSKHPQUVOANG-UHFFFAOYSA-N 480.156 5.705 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)c1ccccc1 245242020 WXPROVOMHYNFTO-LTQOQDOWSA-N 498.663 7.400 0 40 JKAB C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(=O)O 253532292 RLTDMRMWVUCOAI-JTXNYOJWSA-N 470.694 6.724 0 40 JKAB biogenic,in-vitro COc1cc(C(=O)N(CC(=O)O)Cc2ccccc2Cl)cc2c1O[C@](C)(Cc1ccccc1F)C2 257312159 UMSOCALNSRTPFJ-HHHXNRCGSA-N 497.950 5.151 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1I 408548518 SYEFPKPOAQIALL-UHFFFAOYSA-N 497.379 5.252 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1NC(=O)c1cccc(Cl)c1 408558862 UDNLPPNAAOPLDS-UHFFFAOYSA-N 499.803 6.099 0 40 JKAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)c(C)c1 408561538 JIWNSXWGUWFARB-UHFFFAOYSA-N 476.957 5.223 0 40 JKAB C[C@@H](C(=O)Nc1c(Cl)cccc1Cl)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 408578709 LQKOJSMCTWBMRS-HNNXBMFYSA-N 479.385 5.579 0 40 JKAB COc1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c(OC)cc1Cl 408613686 XKKJMYOXAQDWFY-UHFFFAOYSA-N 488.993 5.336 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1 408615994 DRTWZFYYZLOXJT-UHFFFAOYSA-N 472.566 5.697 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2ccc(Br)cc2)o1 408639445 WZBFLUGTYSIHIH-UHFFFAOYSA-N 468.760 5.104 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1 408643852 CKAUPKZZIWUNNG-FQEVSTJZSA-N 490.556 5.017 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705090 YBBDDAVKGHLFHU-XMMPIXPASA-N 471.409 6.328 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2)cc1Cl 408706469 XUHBBBYGJGAMMK-OAHLLOKOSA-N 479.385 5.509 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]12 408720580 VVBCPPKZEURWJB-CUTKCQJKSA-N 489.615 6.409 0 40 JKAB Cc1ccc(NC(=O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1C 408736570 CTPCIIXTBUCBAA-VWLOTQADSA-N 474.557 5.061 0 40 JKAB COc1cc(C)c(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1C(C)C 408800073 KDYLZGMQWHGSSC-UHKUATGWSA-N 463.667 7.181 0 40 JKAB COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br 408932639 YMWFNTLOQJNLSC-SXGWCWSVSA-N 495.782 5.095 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)NC(SCc2ccc(C(=O)O)cc2)=N1 408985953 BNCIYVSEOUPOAY-HSZRJFAPSA-N 457.555 5.231 0 40 JKAB Cc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1C 409122499 ZVKVJZROYUKTKD-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB COc1c(I)cc(I)cc1-c1nc2ccccc2s1 409192808 BLWDSRBFDWUXDH-UHFFFAOYSA-N 493.107 5.181 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 409199940 FXPMAFJRBSYWLG-LICLKQGHSA-N 454.331 5.633 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O)Nc1ccc(F)c(Cl)c1 409221802 ANZJNVONEOAGNR-PJQLUOCWSA-N 459.713 5.461 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 409225813 LMQRQSYRATWCED-XDHOZWIPSA-N 496.810 5.754 0 40 JKAB CCN1C(=O)N/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 409233537 SUCKOOQEUZTLFO-DEDYPNTBSA-N 451.320 5.094 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccc(Cl)cc3)cc2Br)C1=O 409244514 DWBWODZDFMDUMW-VCHYOVAHSA-N 493.785 5.383 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O)c1ccc(Cl)cc1 409351626 XWQVVHNHXBOACZ-YDZHTSKRSA-N 481.932 5.977 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 409357716 JXOUDOWTRILMJX-UHFFFAOYSA-N 463.386 5.674 0 40 JKAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 409361824 PZRCXGQCWSGGSF-UHFFFAOYSA-N 466.607 5.755 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)C2CCCCC2)c(C)c1 409367245 NNJQSWHISAYLRQ-UHFFFAOYSA-N 456.652 5.697 0 40 JKAB COc1cc(CN2CCC[C@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCn1ccnc1C 585271142 KCCPHCLHHJYBKD-LJAQVGFWSA-N 493.648 5.038 0 40 JKAB COc1cc(-c2oc3c(c2-c2c(O)c4ccccc4oc2=O)c(=O)oc2ccccc23)ccc1O 604404083 BYFHHQOAITZLOZ-UHFFFAOYSA-N 468.417 5.399 0 40 JKAB biogenic CC(C)Oc1ccc(CN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccc(C(C)C)cc3)CC2)cc1 2037854261 DNWYPURVMSTQKP-NPAAKHOSSA-N 496.648 5.042 0 40 JKAB CCOc1cccc2c1O[C@](C)(CCC(=O)O)[C@H]1CC3(CCN(C(=O)CCC(C)C)CC3)CO[C@H]21 2037875010 IDOBUAULQDAJHS-MAFNXUKGSA-N 487.637 5.224 0 40 JKAB O=C(c1ccncc1)N1CCCCCCCNCc2cc(-c3cnc4ccccc4c3)ccc21 2037931545 FOORIBNEQCCCRR-UHFFFAOYSA-N 450.586 5.997 0 40 JKAB CN1CC2(CCCCc3ccccc3OCC1=O)CCN(C(=O)CCC1CCCCC1)CC2 2037949703 RSZCZINJEXQCGU-UHFFFAOYSA-N 454.655 5.220 0 40 JKAB Cc1ncsc1C(=O)N1CCC2(CCCCCc3ccccc3OC[C@H](CC(C)C)NC2=O)CC1 2037949713 SQHVBTYMTOPJSH-QHCPKHFHSA-N 497.705 5.400 0 40 JKAB CC1=C(C(=O)OC(C)C)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=O)N1C 624090 CQJVANUWIJIFOY-HSZRJFAPSA-N 464.953 5.114 0 40 JKAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 650609 KLQDCMULMVESGK-UHFFFAOYSA-N 479.005 5.987 0 40 JKAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1)Nc1ccccc1Cl 786803 YNLGVVPJRHZVHP-UHFFFAOYSA-N 467.957 5.403 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1c(Cl)cc(Cl)cc1Cl 856403 IYZUBMLNCYWXQY-UHFFFAOYSA-N 479.172 5.993 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 875396 GVZROADSOSSYEU-UHFFFAOYSA-N 461.587 5.536 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2Cc2ccccc2)cc1 876389 HVVWALJJZDGMDY-UHFFFAOYSA-N 493.032 5.906 0 40 JKAB CSc1ccccc1NC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 890844 JDVAFSRPWLKMSH-UHFFFAOYSA-N 453.486 5.754 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1Cc1ccccc1 916331 KPSHFVMAPXYXMU-UHFFFAOYSA-N 462.550 5.084 0 40 JKAB Cc1cc(NCCCCCCCCNc2cc(C)nc3cc(N)ccc23)c2ccc(N)cc2n1 1560989 HGSBWBMDTHBWMP-UHFFFAOYSA-N 456.638 6.429 0 40 JKAB Cc1ccc(C)c(Oc2coc3cc(OCc4ccc(Br)cc4)ccc3c2=O)c1 1774654 PYOPWPVCWYWINO-UHFFFAOYSA-N 451.316 6.544 0 40 JKAB CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc(OCc2ccccc2)cc1 1775443 RPDBWXQYJDNWMG-UHFFFAOYSA-N 456.498 5.521 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2c1CC[C@H](C(C)(C)C)C2 1944599 OUJHJBWEVRRHON-AWEZNQCLSA-N 450.000 5.665 0 40 JKAB COc1ccc(C(=O)N2c3ccc(C(C)(C)C)cc3-c3c(ssc3=S)C2(C)C)cc1 2059421 SLVGMJRUABQCGR-UHFFFAOYSA-N 455.670 7.408 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)c3ccccc3n2)o1 2083807 GWONCZJTLNOBID-UHFFFAOYSA-N 480.376 7.486 0 40 JKAB CCCc1ccc(-c2cc(C(=O)Nc3sc(C)c(CC)c3C(=O)OC)c3ccccc3n2)cc1 2105929 MMNIWAWLPKKQCS-UHFFFAOYSA-N 472.610 6.826 0 40 JKAB O=C(NC1CCCCC1)c1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl 2136896 HHJWXKPVNLQHND-UHFFFAOYSA-N 472.035 5.744 0 40 JKAB CSC1=NC2=NC3=C([C@@H](c4ccc(F)cc4)Oc4ccccc43)[C@@H](c3ccc(F)cc3)N2N1 2251052 GBQNELYDETZFOF-DHIUTWEWSA-N 460.509 5.460 0 40 JKAB Cc1ccc([C@@]2(C)CC(C)(C)N(S(=O)(=O)c3ccc(Br)cc3)c3ccccc32)cc1 2279958 RMMXCVRXEDMAPD-RUZDIDTESA-N 484.459 6.441 0 40 JKAB CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl 2383487 WKRNASCCTUPSAC-NRFANRHFSA-N 499.991 5.944 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)sc1C 2409008 QBJGCWRDARBKHJ-OAQYLSRUSA-N 464.974 6.393 0 40 JKAB FC(F)(F)c1cccc(CSc2nnc(Cc3cccs3)n2-c2ccc(Cl)cc2)c1 2645180 VCLWTMNTCNSDSU-UHFFFAOYSA-N 465.953 6.884 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2sc3ccccc3c2Cl)cc1 2671184 QLSJUGSOZJKSRX-UHFFFAOYSA-N 492.025 6.786 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2cccs2)oc1SCc1ccc(F)cc1 2721781 DJWRGFWHJZBIKY-UHFFFAOYSA-N 465.980 6.321 0 40 JKAB CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2cccnc2)cc1 2722552 YBUVIKCWJDZRMK-UHFFFAOYSA-N 474.630 5.720 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccc(F)cc2)cc1 2724586 RGSLONRVNHNASZ-DEOSSOPVSA-N 450.941 5.961 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc2c1CC[C@H](CC)C2 2741915 RFKBXFWESYLGOX-IBGZPJMESA-N 498.648 7.216 0 40 JKAB Cc1ccc(-c2csc(NC(=O)Cc3ccc(Br)cc3)c2C(=O)OC(C)C)cc1C 2767383 OTAPTLMZQFGVPT-UHFFFAOYSA-N 486.431 6.541 0 40 JKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1 3246914 JECHVPHNQIZJGU-FYWRMAATSA-N 483.362 5.784 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)c1C 3255561 KVXRGIIVECMICT-UHFFFAOYSA-N 475.979 5.701 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 3258302 WAJAMHWHDXAAQD-UHFFFAOYSA-N 472.570 5.070 0 40 JKAB Fc1ccccc1-n1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccccc1Cl 3277334 FAYLUEBWCIRDSL-UHFFFAOYSA-N 464.780 7.326 0 40 JKAB CCCc1nc2ccccc2c(C(=O)OCc2cc(=O)oc3cc(NC(=O)OCC)ccc23)c1CC 3278789 KFGBTWWZVWRHCJ-UHFFFAOYSA-N 488.540 5.782 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)n2CC(C)C)cc1 3286146 NPOWYDNZIRESFL-UHFFFAOYSA-N 499.946 5.408 0 40 JKAB CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)c1 3294646 OZUCUNNCQQTKND-UHFFFAOYSA-N 469.006 6.404 0 40 JKAB Cc1cc(C)c(C(=O)COC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)c(C)c1 3330159 DNLQTIRHQBOOKM-UHFFFAOYSA-N 457.957 6.829 0 40 JKAB CCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1 3643862 PZBHIJJBZOUYNA-NRFANRHFSA-N 475.570 5.697 0 40 JKAB O=C(c1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1)N(C1CCCCC1)C1CCCCC1 4290194 FLTZFGJAPVBLKZ-UHFFFAOYSA-N 492.748 7.902 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccc(Cl)cc4)sc3n2)cc1 6246341 CIVKEWOZLDZGFA-UHFFFAOYSA-N 469.997 7.427 0 40 JKAB O=C(Nc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1)C(c1ccccc1)c1ccccc1 6446376 BDXSSMVVYMGVEX-UHFFFAOYSA-N 453.545 7.154 0 40 JKAB O=C(O)Cc1sc(Nc2cccc3ccccc23)nc1-c1ccc(Oc2ccccc2)cc1 6473903 XWSBHOGJUJMGHP-UHFFFAOYSA-N 452.535 7.126 0 40 JKAB Cc1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cc(N4CCCC4)c(F)cc3c2=O)cc1 8596474 LGQHJMJFODNDQQ-UHFFFAOYSA-N 494.563 5.069 0 40 JKAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 8612605 HGQCMQITCKMHNM-HSZRJFAPSA-N 458.514 5.580 0 40 JKAB COCCn1c(SCc2csc(-c3ccccc3OC)n2)nc2sc3c(c2c1=O)CCCC3 8640001 DJVVOZHWPCCXLH-UHFFFAOYSA-N 499.683 5.408 0 40 JKAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 8726536 JDYKALXZBBTKHX-INIZCTEOSA-N 452.448 5.124 0 40 JKAB Cc1cc(C)cc(NC(=O)COc2cccc3ccc(N4CCN(c5ccccc5)CC4)nc23)c1 8769739 FUPDWTZUOCPREF-UHFFFAOYSA-N 466.585 5.196 0 40 JKAB O=C1Nc2ccc(Br)cc2[C@@]12Oc1ccccc1[C@H]1CC(c3ccc(Cl)cc3)=NN12 8798555 MKEXGUXRZHPMRU-NFBKMPQASA-N 480.749 5.451 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc21 8826289 OZUXXIQFYKIQTI-UHFFFAOYSA-N 498.554 5.263 0 40 JKAB COc1ccc(Br)cc1CN(C)C(=O)c1ccc(NC(=O)c2cccs2)cc1 8849757 SVJQTHQRVIAPMY-UHFFFAOYSA-N 459.365 5.044 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N[C@H](C)c1ccc2c(c1)CCCC2 8879308 DCEKDOLGCWKNIB-OPAMFIHVSA-N 489.479 5.057 0 40 JKAB CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1OC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C 8918559 WJPJWOPXCMNKNA-JOCHJYFZSA-N 494.588 5.652 0 40 JKAB biogenic COc1ccc(/C=C2\C(=O)N(CN3CCCC[C@H]3c3cccnc3)c3cc(Cl)ccc32)cc1OC 8992485 PAMAIUFCJUBJTE-BJYRUZDYSA-N 490.003 5.824 0 40 JKAB biogenic O=C(N/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)N1CCCCC1)c1ccccc1 9030762 MOKNRRZUXLDOTI-JWGURIENSA-N 469.368 6.037 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)o2)cc1 9050480 VWNMVRWWLCEKSA-QGZVFWFLSA-N 482.612 5.338 0 40 JKAB Cc1ccc(NC(=O)c2c(Cl)nc3sccn23)cc1S(=O)(=O)Nc1ccccc1Cl 9139535 OQCMEKKOAWWKEB-UHFFFAOYSA-N 481.386 5.064 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)sc(C(=O)OC)c1C 9158248 JNFXSWVYXDABIA-UHFFFAOYSA-N 491.521 5.046 0 40 JKAB COc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4OC)nn32)cc1 9185435 JHYAANJLUSJRFW-WVFRKBACSA-N 481.556 5.094 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C[C@H](c2ccc(OC)cc2)N3)cc1 9210517 IMGZJOWZFMIFCB-BWDSRVSCSA-N 481.556 5.094 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(Cl)cc1 9309023 WCOLEJXJLICIMC-UHFFFAOYSA-N 493.032 6.198 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(F)cc2)cc1 9363697 RNYMKCQKPSRPSL-JOCHJYFZSA-N 473.367 5.437 0 40 JKAB O=C(COc1ccccc1)Oc1cc(-c2ccc(Br)cc2)c2oc(=O)sc2c1 9430739 AAGRTEPPFLCNIY-UHFFFAOYSA-N 457.301 5.268 0 40 JKAB Cc1cc(Br)c(NC(=O)CSc2nc3cc(C)ccc3[nH]2)c(Br)c1 9443087 YKSNUZABYJISDB-UHFFFAOYSA-N 469.202 5.436 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)c3ccc(NC(C)=O)cc3F)n2-c2ccc(C)cc2)c1 9469545 ZNHAAUSIQRXBLN-UHFFFAOYSA-N 490.560 5.324 0 40 JKAB Cn1c(Cc2cccs2)nnc1SCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 9478707 NNJVLWQHLZCVNO-FQEVSTJZSA-N 478.668 5.440 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)Nc1cccc(Cl)c1Cl 9497725 WSNZTTABOKHCDU-CJNGLKHVSA-N 495.407 5.689 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OCc3ccccc3)cc2)sc1C 9556557 UMQUSHZMIDPPKJ-RUZDIDTESA-N 494.572 6.195 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)N[C@H](C)c1ccccc1 9562818 MUEUOBGKPDQNQX-HYBUGGRVSA-N 486.641 5.138 0 40 JKAB COc1ccc(-c2nnc(SCc3csc(C4CCCCC4)n3)n2-c2ccccc2)cc1 9614332 KCEHXESXCPTQDW-UHFFFAOYSA-N 462.644 6.739 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1Cl 9667860 JMEJJQDUEJYVOJ-PGPPMQCXSA-N 499.191 5.897 0 40 JKAB Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2F)c1S(=O)(=O)c1ccc(Cl)cc1 9969901 PSQCPEHROYRBIN-UHFFFAOYSA-N 486.977 5.930 0 40 JKAB CCOc1ccccc1NC(=O)c1nnn(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)c1C 12274505 GKAQUVATQIEJNG-UHFFFAOYSA-N 473.920 5.688 0 40 JKAB CCc1ccc(O[C@@](NC(=O)Nc2ccc(Cl)c(Cl)c2)(C(=O)OC)C(F)(F)F)cc1 12413410 UBZMEYLRESCHPI-SFHVURJKSA-N 465.255 5.188 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N1CC=C(c2ccccc2)CC1 12553647 FRFWSNOYJADPOB-UHFFFAOYSA-N 472.639 5.328 0 40 JKAB C[C@H](c1nnc(S[C@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 12616723 JDIKHLORUBOURS-YKSBVNFPSA-N 493.652 5.409 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 12656404 VTLULZSVBIUCIS-DWLFOUALSA-N 453.608 5.683 0 40 JKAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCC[C@H]1Cc1ccccc1 12756534 SHEFKNCRGXRVEV-RXVVDRJESA-N 489.666 5.507 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2sc(-c3ccsc3)nc2C)c1 12862340 UJAILXHQQQCOFA-UHFFFAOYSA-N 463.650 5.080 0 40 JKAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(COc4ccccc4Cl)n3C3CC3)on2)cc1 13037805 JUNCHHNARLPVKX-UHFFFAOYSA-N 495.992 5.540 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)[nH]1 13108889 SLTHWKTXEWWXQA-UHFFFAOYSA-N 494.569 6.314 0 40 JKAB Cc1cc(C)c2nc(SCC(=O)c3ccc(OC(F)F)cc3OC(F)F)cc(C)c2c1 13134722 ISOMINTYQRTZFX-UHFFFAOYSA-N 453.457 6.338 0 40 JKAB COC(=O)c1cc2ccccc2c(-c2c(OC)ccc3cc(Br)ccc23)c1OC 13301895 RRRUYYDMFAAKID-UHFFFAOYSA-N 451.316 6.226 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494692 UZPDXTALPRQXQA-HHHXNRCGSA-N 492.627 5.333 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1OC)Cc1cc2cc(C)ccc2[nH]c1=O 13495360 JKSNXILSDXKSKP-DEOSSOPVSA-N 488.636 5.130 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2cc(C)ccc2OC)c1 13497981 DOONFHBQCSXAKI-HHHXNRCGSA-N 492.641 5.450 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500071 OHWSQCSMODGDAO-XMMPIXPASA-N 474.609 5.059 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(C(c2ccccc2)c2ccccc2)s1 13570437 PPCMVBVRKBUJNX-UHFFFAOYSA-N 455.370 6.669 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13683577 XLULDDQGXGJFGV-HNNXBMFYSA-N 475.825 5.136 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 13813412 PWKSSDCACWBRAM-KKMBPYAXSA-N 467.015 5.220 0 40 JKAB CCOc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1Br 14272483 HVWCEFOVHNYCCS-UHFFFAOYSA-N 463.353 5.241 0 40 JKAB CCn1ncc2c(C(=O)Nc3nc(-c4ccc(OC)cc4OC)cs3)cc(-c3cccs3)nc21 14774558 IEBHFVNCEQNVGG-UHFFFAOYSA-N 491.598 5.573 0 40 JKAB O=C1S/C(=C/c2ccc(O)c(I)c2)C(=O)N1Cc1ccc(F)cc1Cl 15008941 SEZVNAWHTKLZLZ-GIDUJCDVSA-N 489.693 5.026 0 40 JKAB COc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 15881300 YAWAKPDCYSYFMX-UHFFFAOYSA-N 482.565 5.387 0 40 JKAB Fc1ccccc1CCNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12 16525958 JLEWZVPFLMEZCV-UHFFFAOYSA-N 454.372 7.197 0 40 JKAB CCCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)c1 16750360 FKKFILFTENXCFF-VWLOTQADSA-N 463.574 5.722 0 40 JKAB Cc1ccc(NCc2nn(CC(=O)Nc3ccc(Cl)cc3)c(=S)n2-c2ccccc2C)cc1 16769325 LNCWBAYPUDNMOG-UHFFFAOYSA-N 478.021 5.924 0 40 JKAB Cc1ccc(-n2c(SCc3cccc(Br)c3)nnc2-c2cccc(C)c2)cc1 16788951 FLVXLAOWZBRKRZ-UHFFFAOYSA-N 450.405 6.606 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 20106238 VVKXCBGTEOCGGC-PIIWDFAUSA-N 474.626 5.393 0 40 JKAB COc1ccccc1CCN1COc2c(Cl)cc3c(C)c(Cc4ccccc4)c(=O)oc3c2C1 20412273 XHWBZDMUUHJOTB-UHFFFAOYSA-N 475.972 5.749 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@@H](c3ccccc3)C2)cc1 20491375 JJNDZQDBMDYEGU-CLJLJLNGSA-N 496.636 5.790 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccc(F)cc2)cc1 20492714 IBZGAYYRZZOPPQ-UHFFFAOYSA-N 488.584 5.460 0 40 JKAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc23)cc1 20573930 FTMKYENGAWCXGY-MUUNZHRXSA-N 485.609 5.037 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4cccc(OCc5ccccc5)c4)cc3n2)cc1 20610249 SEONYLZKMUARAJ-UHFFFAOYSA-N 464.525 5.651 0 40 JKAB CCN1CCc2c(sc(NC(=O)CCCSc3ccccc3)c2-c2nc3ccccc3s2)C1 20779257 RVTXHXVZWLEHIY-UHFFFAOYSA-N 493.723 6.914 0 40 JKAB COc1cc(CNC2CCCCCCC2)cc(Br)c1OCc1ccc(Cl)cc1 22076291 GVHQUYHNTVCCLW-UHFFFAOYSA-N 466.847 6.893 0 40 JKAB COc1ccc(C)cc1N(CC(=O)N[C@@H](C)c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 22324865 QXMMOTRPOZTBBN-QFIPXVFZSA-N 480.630 5.002 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cccc(Cl)c2)cc1 22571289 AFFVQNXZZMQVAB-UHFFFAOYSA-N 462.760 6.671 0 40 JKAB CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N[C@H](C)c1ccc2c(c1)OCO2 22704647 SZJRQTNLQRJUIV-OAHLLOKOSA-N 468.600 5.292 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(OCC)c(Br)c2)cc1 22740529 CGUSBHZYOFPSED-UHFFFAOYSA-N 483.362 5.267 0 40 JKAB COC[C@H](C)n1c(SCCCC(=O)c2ccc(Br)cc2)nc2ccccc2c1=O 23043069 CWQOYVYRMCSSDO-HNNXBMFYSA-N 475.408 5.122 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 26089512 IAYFEXCFHMLNJN-UHFFFAOYSA-N 495.935 5.850 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c1 26441827 SEFHQBOYRYEPIL-UHFFFAOYSA-N 486.641 6.183 0 40 JKAB CCCCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)cc1OC 27563755 ICRMOBBWBZFMIK-SANMLTNESA-N 489.620 5.790 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Br)c4)ccc3o2)cc1C 32116771 JTSBRHARFWUANY-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCc2ccccc21)c1ccccc1Cl 32958339 QLAHEAJZXMFGFK-IZZNHLLZSA-N 471.988 5.356 0 40 JKAB COc1ccc(CN(C)C(=O)c2ccccc2OCc2ccc(Cl)cc2)c(OC)c1OC 32999662 GHICCPLSLHEZNY-UHFFFAOYSA-N 455.938 5.217 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O 33548003 AOLXVSNQMOTJKZ-WSDLNYQXSA-N 482.508 5.580 0 40 JKAB CCOc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)ccc1O 33745525 GDDAKERLPJTVKL-XNJKEXIVSA-N 463.618 5.822 0 40 JKAB O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1 35646491 AIILVWKCYKUZGG-ZDLGFXPLSA-N 494.197 6.908 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 39857488 RYKDWUMLQOLUJN-HMAPJEAMSA-N 451.931 6.169 0 40 JKAB CC(=O)Nc1cc2ccccc2cc1C(=O)OCc1csc(CC(=O)Nc2ccc(C)cc2)n1 40011911 MDYKVTMECPTITF-UHFFFAOYSA-N 473.554 5.101 0 40 JKAB COc1ccc2ncc3c(-c4ccccc4)c(C(=O)NCCCc4ccccc4)sc3c2c1 45944045 KUNXXRKCYTXGMB-UHFFFAOYSA-N 452.579 6.488 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 57315937 YFVLDXUCGPQRIN-UHFFFAOYSA-N 485.765 6.707 0 40 JKAB Cc1cccc(Cl)c1NC(=O)CSc1nc2ccccc2c(=O)n1CCc1cccs1 57473518 OLGWYCCQXOVDID-UHFFFAOYSA-N 470.019 5.393 0 40 JKAB CC(C)(C)c1ccc(C(=O)CSc2nnc(-c3ccsc3)c(-c3ccsc3)n2)cc1 57742495 SYLRVTYPLOBQNW-UHFFFAOYSA-N 451.642 6.601 0 40 JKAB CC(C)(C)OC(=O)N[C@H]1CCc2nc(-c3ccncc3)nc(Nc3ccc(Cl)cc3)c2C1 57774945 FXQKMWXWYCFHEW-SFHVURJKSA-N 451.958 5.318 0 40 JKAB COc1ccc([C@H]2N(C(=O)c3ccccc3)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1 59354183 LKAXXTHDLNRIEW-MHZLTWQESA-N 484.577 5.558 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)cc1Cl 67216557 LOWCMEVCTUFSRP-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB O=C1c2ccccc2C(=O)N1[C@@H](c1ccc2ccc(-c3ccccc3)nc2c1)c1nccnc1Cl 95080117 NJURFYFVLMVDIE-VWLOTQADSA-N 476.923 5.731 0 40 JKAB O=C(CSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1)NCc1ccc(Cl)cc1 96506621 HSLUOXUDOQSHDY-HMAPJEAMSA-N 479.964 5.272 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1c1ccccc1 100030961 ZWRKCEQIEKGQKQ-KHVXQDHOSA-N 473.598 5.111 0 40 JKAB O=C1/C(=C\c2ccc(Cl)cc2)c2ccc(Cl)cc2N1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100788814 XOQKQEQYTXWIBQ-WIAMPEMESA-N 492.406 5.119 0 40 JKAB biogenic Cc1cc(C)cc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@H]3C2=O)c1 102715289 UEVQERKSIRJSAR-XPWALMASSA-N 477.358 5.117 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4c(c(C)nn4-c4ccccc4)[C@@H](c4cccnc4)C3=C(O)C2)cc1OC 102719950 NJVVORLAMGULEZ-LYZGTLIUSA-N 492.579 6.201 0 40 JKAB COc1ccc(-c2csc(C3=C(O)CN(Cc4c(F)cccc4Cl)C3=N)n2)cc1OC 102729043 QCWGBFBWFMJQHM-UHFFFAOYSA-N 459.930 5.382 0 40 JKAB Cc1noc(C)c1COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(C(C)(C)C)cc1)CC2 103079686 NOXXCWCPUBBGTN-PGMHBOJBSA-N 466.581 6.981 0 40 JKAB COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1OC 103693572 LZTQLJBJPJEPIE-JOCHJYFZSA-N 474.479 6.059 0 40 JKAB CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1Cc1ccccc1 106937683 HUILXQJUJJDERV-AHPZMPFVSA-N 485.584 5.332 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc2Cl)cc1 107660838 UKZULEXBPUPPDJ-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3OCC(=O)O 118929367 GFIJGEUKERLGTC-HEIFLBNWSA-N 460.699 6.468 0 40 JKAB CSc1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 137848751 XAFDVTZFXFYEQN-RJGXRXQPSA-N 464.974 5.109 0 40 JKAB Cc1ccc(C)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3c(C)cccc3C)cc2)c1 138755721 BBYSRQVCMDALRP-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB O=c1/c(=C/c2ccc(Br)cc2)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 139630329 JIEXHGIHXXZNIW-QKSFETHESA-N 499.433 5.081 0 40 JKAB CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@H](CC(=O)O)CC(C)C)ccc21 205767965 VCQKKZXFASLXAH-SFHVURJKSA-N 455.624 5.669 0 40 JKAB in-vitro O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 216375341 YPTKVQAGCRKZLV-UHFFFAOYSA-N 489.302 6.065 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)(C)C 222555623 MKCKXEHHDTYKAV-HYBUGGRVSA-N 468.638 5.094 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 222940202 OYJWYGBYKZQZPJ-SFHVURJKSA-N 485.455 6.411 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 223029846 FTCUJRHNPYLCRT-SJORKVTESA-N 467.462 5.559 0 40 JKAB CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl 223119746 SYCGOMRKHGADMB-XMMPIXPASA-N 489.830 5.923 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1 223209875 APBKLUKPNZWYGM-NDEPHWFRSA-N 472.629 5.239 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 223260158 WIROJDRZRFVCCF-KCWPFWIISA-N 474.670 5.642 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223348145 IAAJFSRHJOYXBX-QHCPKHFHSA-N 473.057 5.738 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223356229 NGAAXWJFROTOLO-SSEXGKCCSA-N 462.593 5.706 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 223413233 ZXSHBSINVADIRI-UIOOFZCWSA-N 469.614 5.065 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)ccc2Cl)cc1C 223428797 MJKQRFOTLIGQLZ-FQEVSTJZSA-N 485.049 6.174 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1Cc1ccncc1 223512062 LGVHWQRQUVZZJS-XZOQPEGZSA-N 491.414 5.672 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c1ccccc1 223514665 BCPRGZWCKBGTQJ-UHFFFAOYSA-N 451.032 5.175 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 223641121 SHBKFKDQAANAIE-VWLOTQADSA-N 483.439 5.702 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 223836459 WQUPDJIQSGDZRZ-UIOOFZCWSA-N 490.028 6.879 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 224066642 NIOVZBXSDUKRMV-GOSISDBHSA-N 451.032 5.252 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 224155819 NGIDYISNOYVMMG-RUZDIDTESA-N 481.061 5.598 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)NCCCc1ccc(C(C)C)cc1)S(C)(=O)=O 224215432 YVZRQCFKBAICNU-UHFFFAOYSA-N 465.059 5.067 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 224229491 YTVQWRLJCWBRDY-XMMPIXPASA-N 471.041 5.510 0 40 JKAB Cc1ccc(CN(C(=O)CCCOc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224276878 NZYSWXYIAZYGRO-NDEPHWFRSA-N 486.656 5.709 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 224281100 ZOBBSIJNZOSXMK-RUZDIDTESA-N 464.650 5.538 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1COc1ccc(C)c(C)c1 224297040 HWUZBZTWFJYBDM-UHFFFAOYSA-N 498.545 5.872 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 224404636 JWGWPQOZDVEBFX-HSZRJFAPSA-N 460.590 5.064 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n(-c2ccccc2)c1C 224481218 LCEYUEZYOMEQBA-CLJLJLNGSA-N 473.045 6.628 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 224515257 IIZAYVRBWCJADP-DEOSSOPVSA-N 491.459 5.855 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3nccs3)c2C)c1 224522459 WWGJFNLDOUTGHX-VXKWHMMOSA-N 461.616 5.131 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1cc(C)cc(C)c1C 224610258 GNDSWCSVKVAWND-UHFFFAOYSA-N 486.381 6.743 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224664701 VWPFXPOOXKDSAR-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1CSc1ccc(Cl)cc1 224671044 QJFKEBNHWXXCMV-UHFFFAOYSA-N 486.033 6.021 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COCc1ccccc1 224751435 VKLLIZPAHRZXSI-UHFFFAOYSA-N 464.993 5.418 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 224957853 WOELLGKFLQXCSA-RUZDIDTESA-N 482.983 5.023 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc4ccccc4c3)cc2)S(C)(=O)=O)c1 225025072 HSJPUWOQCKSDAJ-UHFFFAOYSA-N 458.583 5.675 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 225143817 LHZHANMDCZVSEI-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB Cc1ccc(C)n1-n1c(CCCN2C[C@@H](C)C[C@@H](C)C2)nnc1CCCN1[C@@H](C)CCC[C@@H]1C 225153019 OOEVQRCUPGNGNF-KIHHCIJBSA-N 468.734 5.114 0 40 JKAB O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 225201298 FPBXNLKJMJYWCL-UHFFFAOYSA-N 461.433 5.070 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 225267067 PQEKSNKYMXERHG-GJZGRUSLSA-N 455.813 5.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 225310665 JAHAWFGJCDSWIA-QZTJIDSGSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225345975 VWRRXHXFMFJRKX-KGLIPLIRSA-N 490.258 6.175 0 40 JKAB S=C(NCCCSCc1ccccc1Cl)Nc1ccc(Br)c(Cl)c1 225607125 GRNXPEISZBPYMN-UHFFFAOYSA-N 464.281 6.366 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c(C)c1C 225612990 JMANGPOQSCZXPY-UHFFFAOYSA-N 466.603 5.663 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)c1 225656847 VVEDDLHPBSGHQV-UIOOFZCWSA-N 473.646 5.308 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225745752 OTGBWLMGHHLGLY-AREMUKBSSA-N 497.466 5.948 0 40 JKAB COc1ccc(-c2noc(CN(C)C(=O)c3cccc(OCc4ccccc4Cl)c3)n2)cc1 225781289 KVGXNEWYPXETGC-UHFFFAOYSA-N 463.921 5.250 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225864698 AYCDGQNRSFACGC-UHFFFAOYSA-N 495.815 6.041 0 40 JKAB O=C1Oc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@H](c3ccc(Cl)cc3)[C@H]12 226807622 GOJZXZLIRGABBS-RRFJBIMHSA-N 480.792 5.366 0 40 JKAB O=C(O)c1cnc(N2CCC[C@H]2c2cccc(Br)c2)nc1COc1ccccc1Cl 257245017 INUFABFSGPRMQJ-IBGZPJMESA-N 488.769 5.511 0 40 JKAB O=C(c1ccc(Cc2ccccc2)nc1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257246204 ITBNUDYRVVIWOM-QHCPKHFHSA-N 471.988 5.924 0 40 JKAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)Cc3ccc4ccccc4c3)C[C@H]21 257268533 MMDHVZSJOXZHIL-CNKGAEGWSA-N 499.607 5.537 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(F)F)nnc1-c1cc(Br)ccc1O 408542800 KXDHJDXYSJIMIR-UHFFFAOYSA-N 483.338 5.102 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(SC)c1)c1ccc(Cl)cc1 408553783 BECZKZQMLVAGLE-UHFFFAOYSA-N 491.034 5.213 0 40 JKAB Cc1cccc(C)c1NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Cl)ccc21 408574169 CRZKOVQFKAOVDA-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB O=C(Nc1cccc(Br)c1)c1cc(Br)ccc1OCc1ccccc1 408588964 XMKLJNRCHXFTCD-UHFFFAOYSA-N 461.153 6.043 0 40 JKAB CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408652411 IBBXKKBCRQHIDP-URFUVCHWSA-N 464.348 5.183 0 40 JKAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 408665347 LKJKMPQXRIYFPP-UHFFFAOYSA-N 482.920 5.042 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Br)cc2F)cc1 408676263 MSMRSXBYBYKHDZ-UHFFFAOYSA-N 481.321 5.728 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(C(=O)Nc5ccccc5)c4)cc3)C(=O)[C@H]2C1 408684311 OSFFPMVSAWYKFM-DQEYMECFSA-N 479.536 5.037 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(C)c(Cl)c3)n2)cc1 408693984 GLVRASJWZFJHPL-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB CCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2sc3ccccc3c2Cl)cc1 408970993 FNMDVQFMYSZZGW-UHFFFAOYSA-N 452.963 5.987 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C1=O 409015013 RHZOATYGWKEOFH-LJGKHRNASA-N 486.420 7.560 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2cc(Cl)cc(Cl)c2)cc1 409023341 RJGOWKPYRDLBAL-UHFFFAOYSA-N 481.445 5.504 0 40 JKAB COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc(Cl)c1OCc1cccc(F)c1 409050623 XWFUUWVGBHSKGX-BKUYFWCQSA-N 482.964 5.671 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1 409089666 OPFZGHWEZLXIDA-UHFFFAOYSA-N 483.424 6.534 0 40 JKAB COc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccccc1F 409110730 YIALUIKPPGWHFG-UHFFFAOYSA-N 464.762 6.750 0 40 JKAB CCCc1sc2nc(SCCOc3ccc(C)cc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409115606 SIKOEOAVZZBNII-UHFFFAOYSA-N 485.074 6.841 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)/C(=C/c2ccccc2Cl)c2ccccc2)CC1 409134244 OIARGBSTYCIVLU-HAVVHWLPSA-N 451.397 6.191 0 40 JKAB COC(=O)c1c(NC(=O)CSCc2ccccc2Br)sc2c1CCCC2 409134860 OMHNPHDWOKDJHT-UHFFFAOYSA-N 454.411 5.048 0 40 JKAB Cc1cc(-c2ccc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)o2)ccc1Br 409148107 ONJMSBFSKPLXPJ-ODLFYWEKSA-N 474.763 6.912 0 40 JKAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccccc4)c3)C2=O)c1 409158457 LEQQYRBOOWGFCV-HYARGMPZSA-N 476.579 5.876 0 40 JKAB Cc1ccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(Cl)cc3)n2C)cc1Cl 409197973 SWVAPBKEDSIQSS-PNHLSOANSA-N 453.394 6.777 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3cccc(Br)c3)n2C)cc1C 409203567 XIHPFZJXPKHFPW-RFBIWTDZSA-N 477.427 6.541 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2cccc(Cl)c2)cc1 409324180 RLOYHJMCKCVNHK-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C)cc1C 409344630 HTKPPHWLUOUALX-UHFFFAOYSA-N 492.432 5.134 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cc(C)ccc2C)C1=O 409356977 PAVIPJVBAMMHJK-XYGWBWBKSA-N 488.609 6.311 0 40 JKAB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409363710 VRLZEFATWGQAJB-UHFFFAOYSA-N 470.517 5.137 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)cc1 409364133 VJJAJDANLFQGNH-UHFFFAOYSA-N 471.380 5.284 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409390708 VILPNKQUFWRMTH-UHFFFAOYSA-N 466.603 5.180 0 40 JKAB O=C(CSCc1c(F)cccc1Cl)NCCSCc1c(Cl)cccc1Cl 409411608 XWIXMVDDZMGPNL-UHFFFAOYSA-N 452.831 6.069 0 40 JKAB Cc1nc(NC2CCN(Cc3cccc(OCCCn4cccn4)c3)CC2)c2cc(C)sc2n1 585293529 YZKPPULXXLNMOF-UHFFFAOYSA-N 476.650 5.050 0 40 JKAB CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@]34C[C@@H]5[C@]6(C)CCCC(C)(C)[C@@H]6CC[C@@]5(C)N(c5ccccc53)[C@@H]4N2C1=O 1772591346 ABIOOQOEQUFJTE-OZIMIJTQSA-N 489.704 5.231 0 40 JKAB O=C(c1ccccc1Nc1ccccc1)N1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)O2 1848355699 HWXMGWPUIKPIHQ-MHZLTWQESA-N 459.521 5.591 0 40 JKAB COc1ccc(C2(C(=O)N3CCC4(CC3)C[C@H](Oc3ccccc3F)CO4)CCCCC2)cc1 1848355736 KYPPFAZGOHQCSC-QHCPKHFHSA-N 467.581 5.265 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)C[C@@H]3CCCCO3)Cc3ccccc31)N2CCC(C)C 2037942993 WXGRKEXBJHBRRU-PVHODMMVSA-N 497.724 5.390 0 40 JKAB COc1ccc(CN2CCC(N3C(=O)NCCCc4ccccc4[C@H]3c3ccccc3)CC2)c(C)c1 2037978120 BTNTUOSWICHVAW-SSEXGKCCSA-N 483.656 5.715 0 40 JKAB COc1ccccc1NC(=O)c1ccc(-c2ccc(C(=O)Nc3ccccc3OC)cc2OC)cc1 848755 WVZCMOVNZMLQTA-UHFFFAOYSA-N 482.536 5.884 0 40 JKAB Clc1cccc(N2CCN(c3nc(Cl)nc(Nc4ccc(Br)cc4)n3)CC2)c1 848756 PHTDTKVJSGRNFX-UHFFFAOYSA-N 480.197 5.011 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)[C@H]2COc3ccccc3O2)cc1 888200 GMODQMVXMGEISF-FQLXRVMXSA-N 498.623 5.006 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1C[C@@H]1CCCO1)N(c1ccccc1)c1ccccc1 905370 NOTCOBSGMKVXJE-NRFANRHFSA-N 460.559 5.174 0 40 JKAB CCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1 945353 KBAWETKTIGTYQD-UHFFFAOYSA-N 469.632 5.190 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Br)cc2)n2nc(-c3ccccc3)nc2N1 949725 MZJXZQGUPFKRIE-JOCHJYFZSA-N 486.373 5.635 0 40 JKAB O=C(NCCc1ccccc1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 999591 AXHPMGZJENLACM-RBUKOAKNSA-N 493.327 5.278 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cc(C)ccc1C 1325948 TUMQUVXVTQCOHB-HSZRJFAPSA-N 462.663 5.137 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3Cl)cc2c1 1327229 FAFSMIUOQPTCCC-UHFFFAOYSA-N 489.959 5.707 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCC3)Cc3cccs3)cc12 1339722 ZHPZXCDZIIGGBM-UHFFFAOYSA-N 478.643 5.158 0 40 JKAB CCn1c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)nc2ccccc21 1511596 ZUGMFFJNQLKJPB-UHFFFAOYSA-N 456.453 5.099 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)c(C)c1 1953995 KGWCGZFNUXRGTF-UHFFFAOYSA-N 487.987 5.604 0 40 JKAB Cc1ccc([C@@]2(C)CC(C)(C)N(C(=O)COc3nc4ccccc4s3)c3ccccc32)cc1 2216828 BXQARPLCADPSSD-MUUNZHRXSA-N 456.611 6.505 0 40 JKAB COc1ccc([C@H]2SC[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N32)cc1COc1ccc(F)cc1 2269443 XRXYNSXKUCRNLA-ZJSXRUAMSA-N 498.963 5.650 0 40 JKAB CCC(CC)COC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2384969 BUDBAVPJTSLDDH-UHFFFAOYSA-N 476.577 5.020 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)s1 2403003 NSADBLSAEQQNRW-LJQANCHMSA-N 469.925 5.385 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1 2422443 CKUXDUWPYKQLJH-UHFFFAOYSA-N 492.497 6.721 0 40 JKAB COc1ccccc1N(C(=O)c1ccc(Cl)cc1)c1nc(C(F)(F)F)c(-c2ccccc2)s1 3088883 QREAUTGOWIVAFO-UHFFFAOYSA-N 488.918 7.469 0 40 JKAB COc1cc2c(cc1NP(=O)(OCC(F)(F)F)OCC(F)(F)F)oc1ccccc12 3093447 SRZVPRJTLVGNQY-UHFFFAOYSA-N 457.263 6.272 0 40 JKAB Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Sc1ccc(Cl)c(Cl)c1 3133362 UFFYEJGMPPEENN-UHFFFAOYSA-N 482.261 6.427 0 40 JKAB Cc1cccc(C)c1N(C(=O)c1cccc(I)c1)c1nc2ccccc2s1 3235302 LOELWPVHIVUKEB-UHFFFAOYSA-N 484.362 6.496 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1 3344786 VQZSXGKVJUDKHG-FQEVSTJZSA-N 453.542 5.848 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)c2ccc(I)cc2)c2ccccc21 3373033 ATJIPICNOQJIHG-UHFFFAOYSA-N 495.316 5.490 0 40 JKAB CCc1ccccc1Nc1nc(N)nc(CSc2nc3cc(Cl)ccc3c(=O)n2CC(C)C)n1 3445277 JCODAMAILDVCHU-UHFFFAOYSA-N 496.040 5.071 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccccc3)C2)cc1OC 4142149 ZAASQQVVKBVASH-KRWDZBQOSA-N 455.308 5.051 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c2N)cc1 6136683 VVGJFDKFOGXTEL-UHFFFAOYSA-N 485.996 7.127 0 40 JKAB Cc1cc(C)c2cc([C@@H](c3nnnn3C(C)(C)C)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6301558 NUSOMBXSFBPSQH-QHCPKHFHSA-N 462.642 5.022 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1 6474462 ZHGKLQWTGOPORR-AREMUKBSSA-N 468.557 5.112 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(Cl)cc2)n2nc(SCc3ccccc3)nc2N1 8591548 HNFDORKMEDYUNU-QFIPXVFZSA-N 489.004 5.546 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(C)cc2)C(=O)c2ccco2)c1OC 8676932 BETYUJDDFPJBAO-VWLOTQADSA-N 476.573 5.048 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)N[C@@H](C)Cc4ccccc4)c23)CO1 8739330 ULCUURCMGDCVIK-IZHWHUGBSA-N 487.716 5.494 0 40 JKAB COc1ccc(-c2nnc(OCc3ccc(OC(F)(F)C(F)F)cc3)n2-c2ccccc2)cc1 8781204 DGXWPPSNMYZJHZ-UHFFFAOYSA-N 473.426 5.759 0 40 JKAB Cc1cc(OCC(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)ccc1Cl 8831893 WMOZPJQEVVNGEL-UHFFFAOYSA-N 461.732 6.781 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=O)c4cccc5c(Cl)cccc45)ccc3Cl)nc2c1 8831919 LPHKSQYFUKGXBM-UHFFFAOYSA-N 461.348 7.824 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)CSc1ccc(Cl)cc1 8831986 UMMWMHQLRIANTP-UHFFFAOYSA-N 466.990 7.011 0 40 JKAB O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1ccccc1I 8895283 ZPYDFHNNXFWCEK-UHFFFAOYSA-N 484.668 5.090 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(-c2ccccc2)cc1 8901862 SUTUHYRVEYLOPI-UHFFFAOYSA-N 496.010 6.222 0 40 JKAB Cc1ccc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c1 8921061 NCTMGJALEXPYFY-VWLOTQADSA-N 464.359 5.073 0 40 JKAB COc1ccccc1C(=O)NC(Nc1nc2c(C)c(C)ccc2s1)(C(F)(F)F)C(F)(F)F 9016156 LOQOUPRNPZAGLO-UHFFFAOYSA-N 477.430 5.585 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 9064774 POLQFHYOTWHFNX-UHFFFAOYSA-N 472.397 5.935 0 40 JKAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 9076685 VUEIQKXFYIIAKO-UHFFFAOYSA-N 498.461 5.127 0 40 JKAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCc1csc(-c2ccc(C(C)C)cc2)n1 9111657 WCZDXOXFRUMSLN-UHFFFAOYSA-N 458.653 5.228 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(Cl)cc1 9142403 UZRUQDCVZOWIPG-JXMROGBWSA-N 451.762 6.433 0 40 JKAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCCOc2ccccc2C)CC1=O 9282365 KLNHRNBYIAVXCL-JOCHJYFZSA-N 469.585 5.733 0 40 JKAB Cc1ccc(-c2c3c(nc4sc(C(=O)Nc5cccc(Cl)c5C)c(N)c24)CCCC3)o1 9310897 MODMMJKYTIYQJG-UHFFFAOYSA-N 451.979 6.540 0 40 JKAB Cc1ccc(C(=O)O/C(=C\c2nc3ccccc3n2Cc2ccccc2)c2ccc(C)cc2)cc1 9327405 GLXLOBJZOZHWKV-BRPDVVIDSA-N 458.561 7.057 0 40 JKAB COc1cccc(-c2c(NC(=O)c3ccc(Cl)cc3Cl)n(C)c3ccccc3c2=O)c1 9327866 WTXIWUBATSRCBD-UHFFFAOYSA-N 453.325 5.773 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@H]1c1ccccc1F 9347695 OCOYFJUBIBBUDP-PKTZIBPZSA-N 494.954 6.492 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)o4)=NN32)cc1OC 9424010 HSSHEFPTMXYKQR-WZONZLPQSA-N 469.335 5.610 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc(F)c3)sc2c1 9448479 OJNWYADDEWYKPG-QFIPXVFZSA-N 472.497 5.690 0 40 JKAB Fc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Br)cc2)N2NC=NC2=N3)cc1 9461800 OLAOPWAHZBAODJ-GOTSBHOMSA-N 475.321 5.392 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)n1-c1ccccc1 9491959 NUFIVYSGOJSWIP-NRFANRHFSA-N 476.602 5.408 0 40 JKAB COC(=O)CCSc1nc(N)c2c3c(sc2n1)[C@@H](c1ccccc1)S[C@@H](c1ccccc1)C3 9542129 YEDPHKJUGJXULD-WIYYLYMNSA-N 493.679 6.049 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2ncnc3ccccc23)cc1 9581002 FRNIPNXDXPPDRF-DEOSSOPVSA-N 454.555 5.108 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)cc1C 9834619 NLDBOWFINMUFHV-UHFFFAOYSA-N 459.527 5.132 0 40 JKAB Fc1cccc(-c2nnn3c2nc(N2CCN(c4ccccc4)CC2)c2cc(Cl)ccc23)c1 9858874 AHHXUUPSTKYVEX-UHFFFAOYSA-N 458.928 5.064 0 40 JKAB C[C@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)Nc1ccccc1-c1ccccc1 9951453 FKIRZSPXCQHRON-HNNXBMFYSA-N 480.387 6.285 0 40 JKAB COc1ccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(C)c(C)c3)n2C)cc1OC 10040753 JRXXAVUNIWXTHK-DQSJHHFOSA-N 458.583 5.796 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 10337573 KFRFTFWNBBGWKG-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB COc1ccc(C)c2sc(N(C[C@@H]3CCCO3)C(=O)c3cc(Cl)sc3Cl)nc12 11143788 YAMZVXZVHHSESF-NSHDSACASA-N 457.404 5.807 0 40 JKAB CCC(=O)c1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](C)c2cccc(NC(C)=O)c2)cc1 11262099 BLZLDNYCZGZROF-FQEVSTJZSA-N 458.558 5.407 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)c(Br)c2)sc2c1CCCC2 12040515 XLROGRZRYVOWSJ-UHFFFAOYSA-N 450.398 5.726 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1 12137080 WWUKQGSFNQJGKF-OAQYLSRUSA-N 465.553 6.397 0 40 JKAB COC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccc(F)cc1 12311473 YOXCJLLLSONSRZ-XZOQPEGZSA-N 455.327 5.277 0 40 JKAB O=C(NCCc1c[nH]c2ccccc12)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1Cl 12437003 HBIGHWDGWFEOEF-BUVRLJJBSA-N 461.924 5.090 0 40 JKAB COc1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)c(Cl)c1Cl 12468323 XDEVRPDOZGHIBS-UHFFFAOYSA-N 475.246 5.521 0 40 JKAB COc1ccccc1/N=c1\oc2ccccc2cc1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 12481741 RHIQUODZIINWEX-BVNFUTIRSA-N 486.531 6.469 0 40 JKAB Cc1cc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccccc2n1 12568421 XYMWYLHXLAXKMA-UHFFFAOYSA-N 457.524 5.369 0 40 JKAB O=C1N[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccccc1Cl 12579459 RSZMCSJWWLZJRP-NUFHBSHBSA-N 459.958 5.399 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1CCN(C(=O)c1ccccc1Cl)c1cccc(F)c1 12622446 SIZGWUHWELKASF-UHFFFAOYSA-N 472.903 5.575 0 40 JKAB CCOc1ccc(-c2nc(NC(=O)CC34C[C@@H]5C[C@@H](CC(Br)(C5)C3)C4)sc2C)cc1 12652362 SNBGEPBQHMGPGW-UPFYTXMWSA-N 489.479 6.580 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)c2C(N)=O)C1 12846698 VQKIEPJLOWQGHF-ZDUSSCGKSA-N 496.599 5.121 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@H](Sc1nnc(NCc2ccccc2)s1)c1ccccc1 12913457 HQKCCNKLIOHOAA-HSZRJFAPSA-N 456.596 6.348 0 40 JKAB CCc1ccc(-c2csc(NC(=O)c3ccccc3SCC(=O)N3CCCC3)n2)cc1 13059710 JTQUWWXMCQKZAY-UHFFFAOYSA-N 451.617 5.339 0 40 JKAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13064986 RTMOLUMCFYAZJC-HHHXNRCGSA-N 484.648 5.270 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccc(Cl)cc3Cl)[nH]c2=S)c(OC)c1OC 13073726 FARVMGQGLTVZGV-UHFFFAOYSA-N 469.394 5.030 0 40 JKAB C[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13076168 MRCHAKFUADHNHI-VIFPVBQESA-N 450.923 5.737 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(COc4ccccc4)cc3)cc2)cc1 13109003 FVBUGOUHKNJMRN-UHFFFAOYSA-N 487.577 5.618 0 40 JKAB CCSc1nnc(NC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)s1 13146455 QDHANVTUSFNEOW-UHFFFAOYSA-N 464.682 5.224 0 40 JKAB COc1ccc2c(c1)c(CC(=O)NCCc1ccc(F)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 13146521 IFYXRQRMZFVUAY-UHFFFAOYSA-N 478.951 5.341 0 40 JKAB Cc1cccc(C(=O)N2CCc3cc(-c4csc(NC(=O)CN5CCCCCC5)n4)ccc32)c1 13564983 OPWJOGMXLWLYMT-UHFFFAOYSA-N 474.630 5.136 0 40 JKAB C[C@@H](NC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1)c1ccccc1 13584342 OHOBTPPUHGFZBL-QGZVFWFLSA-N 499.057 6.012 0 40 JKAB CSc1ccccc1N[C@H](O)c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 13609633 SKPIWQGEXLPDRI-ILZDJORESA-N 452.477 5.507 0 40 JKAB CCc1ccc2oc(=O)cc(-c3oc4ccccc4c3N(C(=O)c3ccco3)C(=O)c3ccco3)c2c1 13628172 IWTQSXLORHGJIC-UHFFFAOYSA-N 493.471 6.442 0 40 JKAB biogenic Clc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)o2)cc1 13778321 XCSJALLHMVPCMG-HNNXBMFYSA-N 459.984 5.181 0 40 JKAB O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NC(=S)Nc2ccccc2C(F)(F)F)cc1 13936117 DVFINXMPNRLGQU-UHFFFAOYSA-N 485.940 5.969 0 40 JKAB Cc1nc(-c2cccc(NC(=O)COc3ccccc3C(=O)NCc3ccccc3)c2)cs1 14076483 RIKCLIKDNFAUNQ-UHFFFAOYSA-N 457.555 5.066 0 40 JKAB Cc1cc(Br)ccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 14274056 QOEASVVWESHGBA-UHFFFAOYSA-N 478.209 5.800 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cccc2cc(O)ccc12 14275008 MWZWBBUNLTUENX-RMKNXTFCSA-N 483.376 6.639 0 40 JKAB O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cccc2c(Cl)cccc12 14278318 IBUGHXUCHQKQOB-UHFFFAOYSA-N 477.745 7.316 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3ccc4oc5c(c4c3)CCCC5)n2)cc1OC 15318116 WSSCTJJDOXNAKI-UHFFFAOYSA-N 464.543 5.470 0 40 JKAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(C)oc3ccc(OCc4ccccc4)cc23)c1 15880510 SWTWSENUBBDRMU-UHFFFAOYSA-N 473.481 5.146 0 40 JKAB biogenic O=C(c1ccco1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 15906232 CEPFZRWJILDVEY-GDLYEYDXSA-N 451.353 7.023 0 40 JKAB Cc1nc2ccccc2nc1COC(=O)c1cccc(OCc2nc3ccccc3nc2C)c1 16265451 BCSUTTYVCKROLG-UHFFFAOYSA-N 450.498 5.126 0 40 JKAB CCCCCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2ccsc2c1=O 16845766 XIQQCZPMPGNVHA-UHFFFAOYSA-N 491.436 5.753 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)c(Cl)c2)cc1 20045930 CSKQNPQARPLLSM-GOSISDBHSA-N 485.049 6.238 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1 20347243 GCORMKLSLGYEBQ-UHFFFAOYSA-N 481.640 5.753 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)ccc1Cl 20461727 BWKYXZIKZLDYGQ-UHFFFAOYSA-N 460.382 6.715 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2ccc(C(C)C)cc2)cc1 20493783 YMICUCVDAVQYRS-FQEVSTJZSA-N 468.594 5.330 0 40 JKAB CCOc1ccc(CCNc2ncccc2C(=O)Nc2ccccc2Br)cc1OCC 22072658 IWMCLFLSOHIMLN-UHFFFAOYSA-N 484.394 5.548 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)c(C)c1 22273921 WEOSLVUACBMELX-UHFFFAOYSA-N 486.593 5.930 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)NCc1ccc(Cl)cc1 25424856 RHODBCPXXOVBNJ-UHFFFAOYSA-N 462.402 5.227 0 40 JKAB CCCCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1[C@@H](CC)N(C)C 29595118 JAICPTQPNKBFMB-HSZRJFAPSA-N 479.694 5.431 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)COc2cc(C)ccc2C(C)C)cc1OC 32115365 PUMKQCKSVHQZNE-UHFFFAOYSA-N 471.623 5.148 0 40 JKAB Cc1cc(Br)c(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1C 32125005 CREKGNIRIDOEJQ-UHFFFAOYSA-N 453.336 5.605 0 40 JKAB CC(C)c1ccc(/C=C2\S[C@]3(C(=O)Nc4ccccc43)N(c3ccc(Cl)cc3)C2=O)cc1 32598064 CIIUHSBWUVFLNZ-IBYCJETLSA-N 460.986 6.389 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(C)c4)cc3s2)cc1 33000740 DWVHGSSKKOTNDT-UHFFFAOYSA-N 463.584 5.596 0 40 JKAB O=C(COc1cccc(F)c1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 33555159 AUQFMTMQKZIERK-RTOAOLKCSA-N 476.498 6.306 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccccc3Sc3ccccc3)C2=O)o1 33618131 DGACKDOXNZZVPL-MOSHPQCFSA-N 451.525 5.454 0 40 JKAB CCc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)cc1 35042966 XDUGZDMGVPUAQC-MOSHPQCFSA-N 453.361 6.354 0 40 JKAB Cc1cccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)c1C 38753978 HZPZFYZADUDXAZ-VWLOTQADSA-N 464.631 5.402 0 40 JKAB COc1ccc(C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2Br)cc1 40485590 XDFQOKDRUHJGLZ-HSZRJFAPSA-N 464.359 5.553 0 40 JKAB Cc1sc2nc(CSc3ccc(Br)cc3)nc(N[C@@H]3CCC(=O)NC3)c2c1C 62628307 VJPDUVGWRDLLST-CQSZACIVSA-N 477.453 5.053 0 40 JKAB Br/C(=C/c1ccccc1)c1ccc(Br)c2c(Br)cccc12 68563563 AKMYEPIFHADAGQ-GZTJUZNOSA-N 466.998 7.258 0 40 JKAB COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2ccc(Cl)cc2)[C@H]3c2ccc(OC)cc2)cc1 96400833 NNFQKXFZWNMLJS-PGOSBPSSSA-N 486.999 6.794 0 40 JKAB Cc1ccc(/C=C2/N=C(SCc3ccc(C)cc3)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1 96905135 YPJNIIBIPVOXMW-HZHRSRAPSA-N 482.527 6.879 0 40 JKAB O=C(/C=C/c1ccccc1Cl)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 101012459 UOESSMAYCRAWAV-UXZSZYKQSA-N 488.378 6.293 0 40 JKAB CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cc(OC)c(OC)c(OC)c1 102788804 BBPIBOYVGNQIAL-VWLOTQADSA-N 464.562 5.915 0 40 JKAB Cc1ccc(NC2=C[C@@H](c3ccc(Cl)cc3)N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl 103764547 ZQOHROHODHYNCC-QHCPKHFHSA-N 457.788 7.348 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)o1 106717840 CGYXHFCVMFODED-JMIUGGIZSA-N 488.348 6.497 0 40 JKAB O=C1S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1Cc1ccc(Br)cc1 106724430 FGVIHRVGHZOXGS-ODLFYWEKSA-N 474.763 6.599 0 40 JKAB O=C(Nc1cccc(Cl)c1N1CCCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1 108971366 XZBYWRSTTPRPHD-UHFFFAOYSA-N 458.945 6.356 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)c1OCc1ccc(Cl)cc1 214447840 RJILNZFTFUZOCQ-OEAKJJBVSA-N 479.985 6.473 0 40 JKAB CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(-c5ccc(Cl)cc5)ccc4c3N)CC2)cc1 215756556 WUABIUBXTQGTPG-UHFFFAOYSA-N 491.016 5.364 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC)cc1 222484003 DULLINUZJYDAOQ-AREMUKBSSA-N 463.021 5.221 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 222607988 FJEZXYNAXLGIQU-OAQYLSRUSA-N 451.007 5.293 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 222798415 OVKOEHJMXSWTRN-HXUWFJFHSA-N 471.812 5.358 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 223029626 MLHSKYBLFVKNCR-SFHVURJKSA-N 467.407 5.088 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 223056006 CCBNTBVBKHFUFJ-HXUWFJFHSA-N 453.435 5.088 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 223296353 IEWCNTHHJGZAHG-WXVAWEFUSA-N 493.047 5.582 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223359975 PUYKKZUBGJPVQV-RNAHPLFWSA-N 484.684 6.045 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(F)cccc1Cl 223482640 CEGZKZRKRXNPQZ-KDYSTLNUSA-N 495.038 5.885 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 223588212 RFXXRDPPMAJTHI-QFIPXVFZSA-N 477.070 5.553 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 223597712 DSBUAUJXWWHVMB-GJZUVCINSA-N 493.047 5.582 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223694174 UEGINFNNFOZIKY-SANMLTNESA-N 499.655 5.612 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1c(F)cccc1Cl)[C@@H](C)C(=O)NC1CCCC1 223760270 KUUBUIJBHZEWQU-SFHVURJKSA-N 477.045 5.497 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1 223891971 AJRJFMSRWURATQ-UIOOFZCWSA-N 486.666 6.377 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 223992027 SLLYJLBGYGVORZ-DEOSSOPVSA-N 456.652 5.210 0 40 JKAB C[C@H]1C[C@H](C)CN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCCCC3)cn2)C1 224003698 DGBHJBXVYSYXQU-PMACEKPBSA-N 471.114 6.406 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)cc1 224004148 XFTVMTXWOMYWRT-LXFBAYGMSA-N 472.629 5.101 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1c1ccccc1 224158492 OKPBRFBSSZTZTL-DHIUTWEWSA-N 465.409 6.356 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 224270034 FWSLKIBAQUMEKS-FQEVSTJZSA-N 453.435 5.170 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 224322379 PMIHVKAMMKFSGO-VWLOTQADSA-N 479.020 5.274 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1 224482119 UPTWTKWMIWRLGU-RPWUZVMVSA-N 489.000 5.489 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 224582670 ZHEGHADUTCCVDL-ZEQRLZLVSA-N 496.419 6.834 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1Cl 224676499 LABHYUSDSVTUNW-MRXNPFEDSA-N 497.886 5.278 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(OC)c(CN(c2ccc(F)cc2)S(C)(=O)=O)c1 224763403 AUANVKAUHCLWHY-UHFFFAOYSA-N 484.593 5.178 0 40 JKAB CCOc1ccc(C(=O)Nc2c(C)cccc2C)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224800313 RDHJCYZBRAZKPP-UHFFFAOYSA-N 470.566 5.060 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 224848242 HETKJUPTTPTHOJ-SANMLTNESA-N 495.088 5.738 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 224893801 AJMXQJDRVFFSEA-XMMPIXPASA-N 499.438 5.537 0 40 JKAB COc1cccc(CN(C(=O)COc2ccccc2C(C)C)[C@@H](C)C(=O)NC2CCCCC2)c1 224953426 ZHDQRSOEXQBRGJ-NRFANRHFSA-N 466.622 5.064 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1Cl 225184540 FLSRWCLVGJHUCQ-DEOSSOPVSA-N 475.460 6.182 0 40 JKAB Cc1cc(Nc2ccc(F)cc2)nc(NC(=S)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)n1 225228998 JSNGMFXXAKVYBU-KRWDZBQOSA-N 494.379 5.477 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225331505 ICWDVKJRGSEIHQ-OALUTQOASA-N 491.503 6.556 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 225358842 GHZDLYRJHNFIGG-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc(OC)c(C)c1 225638065 HNFHAJCZEIKQMM-OAQYLSRUSA-N 472.994 5.339 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 225669245 BWTWWHMHSOQKIW-JTSKRJEESA-N 481.489 5.949 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 225692100 ICPPPGRRFZQIRQ-SFHVURJKSA-N 465.034 5.541 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225760833 HOVFZBIBBNTMAW-MHZLTWQESA-N 493.047 5.440 0 40 JKAB CC(C)c1ccc(-c2noc(CCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 225837047 CUOSZEJRNQKLKI-UHFFFAOYSA-N 471.401 6.469 0 40 JKAB O=C(/C=C\c1ccc(Cl)cc1)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 229931658 ZRKFPFYGTIJGMD-CSLVCYLTSA-N 465.043 7.299 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(c5ccccc5Cl)=CC[C@]4(C)[C@@H]3CC[C@]12C 253609140 BQBVZUDGVJUZTI-JHZFEPDJSA-N 481.208 10.455 0 40 JKAB CCCc1ccc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)o1 257253938 KAYHDDKBBSEPJM-MHZLTWQESA-N 489.056 5.104 0 40 JKAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)C2(c3ccc(F)cc3)CCCC2)c1 257308836 TYHVBFYXISSKJH-QHCPKHFHSA-N 460.553 5.049 0 40 JKAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1 257312604 UOTHHFSETAVCJA-HSZRJFAPSA-N 470.544 5.284 0 40 JKAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)c4ccccc4-c4ccccc4C(=O)O)C[C@@H]3C[C@@H]21 257316871 VHJCPNFILXEVTP-YORPTFRRSA-N 497.591 5.831 0 40 JKAB Cc1ccc(Oc2cc(C)nc([C@@H]3CCCCN3C(=O)c3ccc(-c4cncnc4)nc3)n2)cc1 257329853 XLTZJPYEBXTPSX-DEOSSOPVSA-N 466.545 5.105 0 40 JKAB O=C(COc1ccc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1Cl)Nc1ccccc1 408554163 BSUHRWCBHPMYHL-QHCPKHFHSA-N 473.381 5.790 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3cc(Cl)ccc3C)c(Cl)c2)cc1 408555716 IBJZZQFDPDCUQE-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB CCc1s/c(=N\C(=O)c2cc(OC)cc(OC)c2)n(CC)c1-c1ccc(Cl)c(Cl)c1 408561759 KYEKVDAZCJISHZ-LVWGJNHUSA-N 465.402 5.864 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(Cl)c2)cc1 408572830 AABQWBYFZOGBSX-UHFFFAOYSA-N 495.366 5.472 0 40 JKAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 408576325 XGSDNDPQFPNRKQ-UHFFFAOYSA-N 463.371 5.693 0 40 JKAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)c1ccccc1 408637085 XFRPWEKQPSAPMM-OAHLLOKOSA-N 479.385 5.050 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4ccc(C)cc4C)C3)c2)c(C)c1 408638190 BSXUWBPCOYLNCC-QFIPXVFZSA-N 455.558 5.164 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(C)c4C)C3)cc2)c1 408639592 GENWQTMOABTQDH-JOCHJYFZSA-N 456.586 6.519 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2)cc1 408645451 KTAHIZYQONVDRZ-UHFFFAOYSA-N 482.920 5.042 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408678298 FDRQBXGXDYSUCX-AREMUKBSSA-N 474.582 5.745 0 40 JKAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccccc1Br 408728804 UMPIHDHOYXNZKB-JZKJUIAGSA-N 482.377 5.873 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1Br 408729497 BPHLUEWQYRRFJA-LSSDNNNWSA-N 472.382 5.502 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)c4ccc(Cl)cc4)sc3c2)cc1 408751210 XSYXXSHQEYOMOW-UHFFFAOYSA-N 452.988 6.485 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Oc2ccccc2)cc1 408906387 IZVKAKOWAAQUOV-UHFFFAOYSA-N 499.032 6.094 0 40 JKAB COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1cccc2ccccc12 409080427 NPQUCDRVPFKTKL-UQQQWYQISA-N 486.637 6.160 0 40 JKAB CCOc1cc(CNc2ccccc2)cc(I)c1OCc1ccc(F)cc1 409118116 SMNMIIGKOVXJAQ-UHFFFAOYSA-N 477.317 6.020 0 40 JKAB Cc1cc(I)ccc1NC(=O)c1ccc(CSc2ccccc2)cc1 409130541 HZJARJNVVODODT-UHFFFAOYSA-N 459.352 6.144 0 40 JKAB COCCN1C(=O)S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C1=O 409130648 XBPOGJFUOKDSCN-HYARGMPZSA-N 453.947 5.755 0 40 JKAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 409175568 ZTZBWWIRVURKLI-UHFFFAOYSA-N 463.814 5.152 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OCc3ccccc3F)C2=O)cc1 409234929 AWCUZCROCRMRNH-LPYMAVHISA-N 495.348 5.569 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1O[C@H](C)CC 409355439 CYCIYGUBLCSTCP-DMGPTTAYSA-N 482.602 5.554 0 40 JKAB Cc1cc(C)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 409367404 WZDVSWQADSIRKV-UHFFFAOYSA-N 478.658 5.409 0 40 JKAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 409407425 FUBZGZNQXAEHPL-UHFFFAOYSA-N 467.418 5.195 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(Cl)cc1Cl)c1cn(CCC(C)C)c3cccc(c13)N2 524734598 UJRLMWIAHVUKHG-QHCPKHFHSA-N 482.411 6.194 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCCc3ccccc3)CCC(=O)O)ccc2O1 585267491 OHDGUAAZGSRNTG-GDLZYMKVSA-N 492.015 5.826 0 40 JKAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCCn3ccnc3C)cc2)CC1 585273022 MRMQVVILQZIZKM-GDLZYMKVSA-N 477.649 5.419 0 40 JKAB Cc1cccc(C)c1C(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570358 AZBRDRINWJPXAE-UHFFFAOYSA-N 474.689 6.043 0 40 JKAB CN([C@@H](c1ccc2ccccc2c1)c1ccccc1P(C(C)(C)C)C(C)(C)C)[S@](=O)C(C)(C)C 1857795227 WQJXKUBAQBXJIZ-NDOVKIIASA-N 495.713 8.027 0 40 JKAB COC1CCC(Cc2cccc(-c3ccc4[nH]ccc4c3)c2)(C(=O)NC2CCN(C)CC2)CC1 2037845739 IYLKPKUORHQKBR-UHFFFAOYSA-N 459.634 5.163 0 40 JKAB Cc1cc(OCC(=O)O)c(-c2cc(-c3cccc(F)c3)n(Cc3ccccc3)n2)cc1Cl 2037872769 NQBOTYHXEQAGQT-UHFFFAOYSA-N 450.897 5.830 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2ccccc2Br)Cc2ccccc21 2037884996 OFFJCNZADLSLGM-UHFFFAOYSA-N 485.466 6.435 0 40 JKAB CC1CCN(C(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(Cl)cc2)C[C@H]3C(F)(F)F)CC1 867030 OKRIZURCFNZJGI-CABCVRRESA-N 461.315 5.722 0 40 JKAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1C 879044 UETMZOQYAAUSAR-HXUWFJFHSA-N 499.636 5.512 0 40 JKAB Cc1cccc(C)c1NC(=O)C(C)(C)NC(=O)c1cccc(N2C(=O)CS[C@@H]2c2ccccc2)c1 1004782 KVEAYIOTWRAQSN-AREMUKBSSA-N 487.625 5.229 0 40 JKAB CCOc1ccc([C@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCC(C)CC2)cc1 1298098 JJAIEKCBLMIITK-XMMPIXPASA-N 452.620 6.430 0 40 JKAB CCOC(=O)C1CCN([C@H](c2ccc(F)cc2)c2cc(CC)sc2NC(=O)c2ccccc2)CC1 1298707 MCOOVTGJEUDWEF-RUZDIDTESA-N 494.632 6.066 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)Nc3ccc(F)cc3)cc2c1 1327477 GZBVJEOOSHMARI-UHFFFAOYSA-N 465.912 5.564 0 40 JKAB COc1cc2cc(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC 1335766 HPUCPSMCAXPNGP-UHFFFAOYSA-N 495.938 5.572 0 40 JKAB Cc1nc2c(cc1NC(=O)Nc1ccccc1Cl)nc(C)n2Cc1ccc(Br)cc1 1372439 HUKPYIJKNIWSTC-UHFFFAOYSA-N 484.785 6.156 0 40 JKAB C[C@@H]1S[C@@H](c2ccc(Cl)cc2)N2C(=O)[C@@H](C)S[C@H](c3ccc(Cl)cc3)N2C1=O 1572877 WOHIDDDPTUIVHH-JARDSOJUSA-N 453.416 5.534 0 40 JKAB COc1cc(C)ccc1OCCCCn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O 1830717 YSJZDBRIMDHJDP-UHFFFAOYSA-N 493.401 6.002 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1OCc1ccccc1 1904359 JQQFDZSULPRBDQ-RIYZIHGNSA-N 460.530 6.189 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nc(-c3ccccc3)c(C)s2)ccc1OCc1ccccc1 1904380 FLMVVXHYGUALER-JQIJEIRASA-N 456.567 6.358 0 40 JKAB NC(=O)c1c(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)sc2c1CCCC2 1994087 ZDENWUAFWIOMBO-UHFFFAOYSA-N 472.608 6.245 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)c(C)oc2c1 2097638 WKATXGXTDGZQAS-IQMFZBJNSA-N 483.536 5.752 0 40 JKAB biogenic CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)ccc1OCc1ccc(F)cc1 2177234 TUNTUDYJZJWAOV-MUUNZHRXSA-N 468.528 6.575 0 40 JKAB Cc1cccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)c1 2221055 LKHUDPHLGPEHSN-UHFFFAOYSA-N 453.032 6.580 0 40 JKAB CCCCn1c(SCCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2328137 PCTFXLNSJKINCH-UHFFFAOYSA-N 458.671 6.803 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2ccccc2Br)cc1 2334208 BASBQOCSWXFGAC-UHFFFAOYSA-N 479.374 5.694 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccc(Cl)cc2)c1 2452920 NACPKBBVENVZMB-UHFFFAOYSA-N 477.033 6.552 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2Cc2ccccc2)cc1 2625208 GRWBFEIDUVJSDL-RTBURBONSA-N 451.640 5.193 0 40 JKAB Cc1ccccc1OCc1n[nH]c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n1 2655371 CHCLTLYBXDCXMT-UHFFFAOYSA-N 452.605 5.195 0 40 JKAB O=c1c2ccccc2n2c(=S)sc(-c3ccc(F)cc3)c2n1Cc1c(F)cccc1Cl 2692146 PZNLJVLVPDPNGX-UHFFFAOYSA-N 470.953 6.692 0 40 JKAB Cc1cccc(-n2nc3c(c2NC(=O)C2(c4ccc(Cl)cc4)CCCC2)CSC3)c1C 3008369 LQPCYCHIRATDSA-UHFFFAOYSA-N 452.023 6.340 0 40 JKAB CCOc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)cc1 3011699 PFJJZNZZJOZXCH-AZUAARDMSA-N 460.456 5.203 0 40 JKAB O=C(Nc1ccccc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3012273 ZTPCLJUEAMTVFA-RDTXWAMCSA-N 464.831 5.178 0 40 JKAB COc1ccc(/C=C/C(=O)OCc2ccc(COC(=O)/C=C/c3ccc(OC)cc3)cc2)cc1 3097112 YIOPQJMQJLJJQB-JYFOCSDGSA-N 458.510 5.217 0 40 JKAB CN(C)c1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)cc1 3231789 JUDPHSTZRIKEMW-UHFFFAOYSA-N 468.586 5.212 0 40 JKAB Cn1ccnc1C(=O)c1cc(SCC(=O)Nc2ccc(SC(F)F)cc2)nc2ccccc12 3253275 HINRJFCOTZCJFB-UHFFFAOYSA-N 484.553 5.245 0 40 JKAB Fc1cc2c(c(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)c1)O[C@@H](c1ccccc1)OC2 3325340 KYOIFJOEOIWELI-LJAQVGFWSA-N 495.575 8.048 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)cs2)cc1 3327696 RCFQQGQAKFGWFX-UHFFFAOYSA-N 475.595 5.802 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C(=O)c3ccccc3)c3ccccc3)nnc2-c2cccc(C)c2)cc1 3449207 CDQQRVSBVQARRC-MUUNZHRXSA-N 475.617 7.267 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1 4166126 PGOYMURMZNDHNS-AHJCBHEUSA-N 472.710 6.206 0 40 JKAB biogenic,in-vitro Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1C(=O)NCCc1ccccc1 4181699 HNTBIMUONBRNBU-UHFFFAOYSA-N 458.871 5.349 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl 6146948 CEOHSVFROWXMKU-UHFFFAOYSA-N 490.195 6.353 0 40 JKAB C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 8383274 UATOLYRPWRIZES-LCAOSWTRSA-N 483.567 6.165 0 40 JKAB COc1cccc(NC(=O)c2cc(-c3cccc(OC)c3)nc3c(C)cc(Br)cc23)c1 8384101 QUGRFFXPFSGAOA-UHFFFAOYSA-N 477.358 6.242 0 40 JKAB Cc1ccc2c(c1)N(C(=O)c1ccc(Cl)cc1Cl)C(C)(C)c1ssc(=S)c1-2 8440433 FAMVPKQQKRKSFA-UHFFFAOYSA-N 452.453 7.717 0 40 JKAB Cc1cc(C)cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3)CC2)c1 8590831 KVQGIMRMSFKWPC-UHFFFAOYSA-N 453.508 5.901 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)[nH]c2-c2ccc(C)cc2)cc1OC 8594663 OOLQYVNUYCTRDV-UHFFFAOYSA-N 477.561 5.939 0 40 JKAB CCOc1ccc(-c2nc(-c3ccccc3)c(SCC(=O)NC3CCCC3)[nH]2)cc1OC 8595052 ZXKWQFKLTHVTNA-UHFFFAOYSA-N 451.592 5.302 0 40 JKAB CSc1nc(SCC(=O)Nc2ccc(Br)cc2)c2c3c(sc2n1)CCC3 8738803 WQBVAPIFJUMWLR-UHFFFAOYSA-N 466.451 5.395 0 40 JKAB Cc1sc2nc(SCc3nc4ccc(Cl)cc4n3CCO)n(C3CCCC3)c(=O)c2c1C 8778867 PQMDWXJJRIOBFC-UHFFFAOYSA-N 489.066 5.478 0 40 JKAB Cc1ccc(OCc2c(C(=O)Nc3ncc(Cc4cccc(C)c4)s3)oc3ccccc23)cc1 8818918 QSZYZOZCHHWBDT-UHFFFAOYSA-N 468.578 6.928 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1 8831823 MTLHPJUYZQVVLB-UHFFFAOYSA-N 455.410 7.820 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(OCC(C)C)cc4)cc3)CC2)cc1 8832585 PFUNKOVWDHZUFD-UHFFFAOYSA-N 471.601 5.245 0 40 JKAB CCCCOc1cccc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)CCCC4)c1 8838149 WOLJMIJODFRXGA-UHFFFAOYSA-N 477.655 6.917 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3cc(C)cc(C)c3O)[nH]n2)cc1 8845592 SGACCJKQILGQMT-UHFFFAOYSA-N 465.509 5.937 0 40 JKAB CC1(C)[C@H](N(O)C(=O)NC2CCCCC2)N(C2CCCCC2)C(=O)N1CCc1ccc(F)cc1 8934167 CYWWMNHPZRCJEQ-QHCPKHFHSA-N 474.621 5.277 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(Cc4cccs4)n3C3CC3)[C@H](c3ccco3)C2)o1 9054472 PIKXAFNYGHZFMZ-IBGZPJMESA-N 493.614 5.230 0 40 JKAB Oc1cc(OCc2c(F)cccc2Cl)ccc1-c1n[nH]cc1-c1ccc(Br)cc1 9160441 GGIFAVYNEJKQGG-UHFFFAOYSA-N 473.729 6.583 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@]3(c3ccccc3)C2=O)cc1 9317400 IHIZPTOMMUMKHH-DURBRWELSA-N 460.533 5.368 0 40 JKAB CCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2cc(OC)ccc2OC)n(C)c2ccccc12 9355528 CFGWKCNHMRLYEG-NDEPHWFRSA-N 454.570 6.208 0 40 JKAB COc1cc(/C=C2\SC(=O)N[C@]23Oc2ccccc2[C@@H]2CC(c4ccccc4)=NN23)ccc1O 9431870 FOHFHXSVYMBXIT-MRWMIMBJSA-N 471.538 5.096 0 40 JKAB Cc1ccc(-n2c(S)c(C(=O)Nc3ccc(SC(F)F)cc3)[n+]3ccccc23)cc1C 9445147 FNZDORRLTGBGSN-UHFFFAOYSA-O 456.563 5.689 0 40 JKAB COC(=O)N1CCc2c(sc(NC(=O)c3ccc(SC)cc3)c2-c2nc3ccccc3s2)C1 9446648 JLLXREGHALPWBV-UHFFFAOYSA-N 495.651 6.124 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(OC(C)C)c2)no1 9488371 RGHDGGLBPDFBAJ-OAQYLSRUSA-N 450.878 5.280 0 40 JKAB O=C(CSc1ccccc1C(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(c1)OCO2 9491369 LVYGVTFXUGDMMH-UHFFFAOYSA-N 498.560 6.191 0 40 JKAB CCCN(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)Cc1nnc(-c2ccco2)o1 9501713 PUQGWNPTINDXAY-UHFFFAOYSA-N 478.936 5.065 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)c(C)n1CCc1ccc(F)cc1 9548102 UOHQARKBKDDTBU-DEOSSOPVSA-N 493.560 5.357 0 40 JKAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N1CCC[C@H]2CCCC[C@@H]21 9550134 WLDPPKDIZNSGHV-APWZRJJASA-N 461.031 5.119 0 40 JKAB C[C@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1cccc(Cl)c1Cl 9780847 LCFALJLQQNFTSU-VIFPVBQESA-N 472.195 5.660 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(OCc3ccccc3Cl)cc2)n2ncnc2N1 9905574 QZIMFRUMROIVTJ-RUZDIDTESA-N 485.975 5.747 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC 9973097 UBRJIMWDOCJAEO-JFENUBAZSA-N 466.386 6.416 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1 10327138 JCKJQKSJHFICJT-FQEVSTJZSA-N 462.615 5.730 0 40 JKAB CC(C)Sc1cccc(C(=O)N(Cc2cccnc2)c2nc3ccc(S(C)(=O)=O)cc3s2)c1 10529010 TWNLIGYZSSGCQR-UHFFFAOYSA-N 497.667 5.442 0 40 JKAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(Br)cc2Cl)cc1 11116219 FUJDRQKJLBXMSS-WOJBJXKFSA-N 492.826 5.619 0 40 JKAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(Cl)cc1Cl 12419425 HCMMUMCIFMRYNI-JJFYIABZSA-N 483.376 5.351 0 40 JKAB Cc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(Oc4ccccc4)cc3)nc12 12493679 IFEHHGMYKXUZHS-UHFFFAOYSA-N 473.598 5.376 0 40 JKAB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3cccc(Cl)c3Cl)o1)n2Cc1ccco1 12538087 HTJXCXAFJLEJPN-UHFFFAOYSA-N 499.354 5.562 0 40 JKAB CCOc1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCCC1 12691077 JEVDTDOERDQSCH-VWLOTQADSA-N 496.654 5.342 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(C)cc2)c(NC(=O)Cc2noc3ccccc23)c1 12748933 IPODVDDGXYXPBI-UHFFFAOYSA-N 493.585 5.140 0 40 JKAB COc1ccc(Br)cc1-c1nc(CN[C@H](C)c2cccc3ccccc23)cs1 12787913 QWUGTKPMJBKFGW-OAHLLOKOSA-N 453.405 6.585 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2ccc(N3CCCC3=O)cc2)n1C1CCCCC1 12983912 PWOVNJDWHDJILB-UHFFFAOYSA-N 490.629 5.561 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(CSc4cc(C)ccc4C)[nH]c(=O)c3c2C)cc1 13112508 IDHXLRMBBCSEPP-UHFFFAOYSA-N 465.600 5.463 0 40 JKAB O=C(CSc1nnc(C2CC2)n1C1CC1)N(Cc1ccccc1)c1nc2c(s1)CCCC2 13128023 GZBZFGVKMVXVSO-UHFFFAOYSA-N 465.648 5.151 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1cc(Cl)ccc1Sc1ccc(F)cc1 13147745 FTMWFWZGYIZRND-UHFFFAOYSA-N 486.399 7.089 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 13497668 OCZASDWJOGTTMT-DEOSSOPVSA-N 481.643 5.144 0 40 JKAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C(C)=O)cc2)cc1 13498278 LCGFMYYXOPJRGV-NDEPHWFRSA-N 488.653 5.889 0 40 JKAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13498359 XFYVILLZSLWTBN-AREMUKBSSA-N 475.614 5.082 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498863 ZOTKPPAGMBHHHX-DEOSSOPVSA-N 492.693 5.738 0 40 JKAB O=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 13511177 IPNFLRIIHSEOLN-CQSZACIVSA-N 488.845 5.691 0 40 JKAB COc1ccc([C@H](c2nnnn2C(C)(C)C)N(Cc2ccc(Cl)cc2)Cc2ccco2)cc1OC 13561894 IDBQQEGFIZXAGJ-XMMPIXPASA-N 496.011 5.484 0 40 JKAB O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc21 13649751 UHFZLENFZXURNZ-UHFFFAOYSA-N 494.922 5.143 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1cccc(Br)c1 13748858 NFOOKPQMPXNABK-UHFFFAOYSA-N 490.835 6.505 0 40 JKAB O=S(=O)(c1cccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)c1)N1CCCC1 13757564 YNJISOYMCMNZKI-RQZHXJHFSA-N 475.639 5.282 0 40 JKAB Fc1ccccc1Cn1nc(-c2ccc(OC(F)F)cc2)cc1-c1ccc(OC(F)F)cc1 13960649 RYJFCMXHNNPIED-UHFFFAOYSA-N 460.402 6.607 0 40 JKAB COc1ccc(-c2csc3nc(C)nc(Sc4ccc(NC(C)=O)cc4)c23)cc1OC 14142078 WYNFRVOZOASMDR-UHFFFAOYSA-N 451.573 5.794 0 40 JKAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 14271908 APPGNVQHMXSDRH-FQEVSTJZSA-N 459.615 5.771 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc(-c2cccc(Cl)c2)o1 14271976 OFWBYHQBUHKBGE-UHFFFAOYSA-N 450.281 6.709 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(C)cc(C)c3o2)c1 14275150 IMAYGWUCKUWRBG-UHFFFAOYSA-N 481.961 5.606 0 40 JKAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(OCc2ccccc2)cc1 14275406 XEGYRHDGJAJPAN-UHFFFAOYSA-N 492.604 6.244 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3cc(C)ccc3C)S(C)(=O)=O)ccc21 14397020 GRJKQKVQKWLPNK-UHFFFAOYSA-N 477.630 5.616 0 40 JKAB CCOc1ccc(-c2nc(CSc3ncnc4c3cnn4-c3ccc(F)cc3)cs2)cc1OC 14803944 HSAMNHYMRSARON-UHFFFAOYSA-N 493.589 5.778 0 40 JKAB O=C(c1nn(-c2ccc(F)cc2)c2c1CCCC2)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 14857242 YAQWPIHCLXEJLH-UHFFFAOYSA-N 491.954 5.398 0 40 JKAB COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2ccccc2)cc1OC 15981878 PFZUCAUJFJMPGB-CAPFRKAQSA-N 494.547 5.534 0 40 JKAB COc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1Br 16226728 FJGOCAMRGNUCSK-UHFFFAOYSA-N 494.208 5.500 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)cc1C 16312029 DPQLZLFUESCHQO-UHFFFAOYSA-N 468.644 5.309 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)cc(Cl)c2)cc1C 17248925 CISIFOQKSBYWHL-UHFFFAOYSA-N 473.385 6.098 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1Cl 18206372 ONSLCKWIYPZTSG-VSKRKVRLSA-N 453.325 5.353 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)ccc3o2)cc1OC 20412077 YHKUCUXGTHMFBR-UHFFFAOYSA-N 491.569 5.426 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)Nc3cc(C)cc(C)c3)cc2c1 20448273 UBLJAAFLBAPKSV-UHFFFAOYSA-N 494.638 5.913 0 40 JKAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 20492508 PFNKZYKNIIMKBI-JOCHJYFZSA-N 472.994 5.554 0 40 JKAB CCCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(C)cc3)nc2s1 20582965 JYIMVSADIFSJSM-UHFFFAOYSA-N 464.616 5.347 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 20610968 HPBQCHNTGMELQV-UHFFFAOYSA-N 465.351 5.288 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(OCCC(C)C)cc2)n2c1nc1ccccc12 20675861 SLULCXVOLZJUKL-CLJLJLNGSA-N 491.632 5.767 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc21 20766311 RCQLQDKOUVHURM-UHFFFAOYSA-N 459.011 5.102 0 40 JKAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)S(C)(=O)=O)cc1 22231649 SRRWVVSCWPPYAG-UHFFFAOYSA-N 493.412 5.286 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc2ccccc2c1 22278712 CNXHMTGVQKQQPU-UHFFFAOYSA-N 485.392 5.981 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(Cl)cc1 22564889 QSBWFEXCKMBGHA-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccccc5)cc4)cc3n2)cc1 22568287 KJHYNKPTVJCGDP-UHFFFAOYSA-N 460.581 6.991 0 40 JKAB COc1ccc(-c2nc(CSc3nc(COc4ccc(Cl)cc4)n[nH]3)cs2)cc1OC 23973723 WYUMXIZUMDIGCP-UHFFFAOYSA-N 474.995 5.470 0 40 JKAB COc1ccc(C(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1 27840134 AKUOCSBQMZIMDY-LNMMKSPUSA-N 458.508 6.410 0 40 JKAB CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H](c1ccc(OC)cc1)c1c[nH]c2ccccc12 27991407 FRMCNBGGGNBARQ-SANMLTNESA-N 474.557 5.454 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](CC(C)C)c3ccccc3)cc2Cl)cc1 30859886 DKLMKZNPLCWMJB-DEOSSOPVSA-N 471.022 5.966 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1 32114961 QLQBHZCKRMHOFD-UHFFFAOYSA-N 487.915 5.952 0 40 JKAB CCOc1ccc(C(=O)Nc2cnc(C)n2-c2nc(-c3ccc(C)cc3)cs2)cc1OCC 32616130 JBLPPVJOXKFNFK-UHFFFAOYSA-N 462.575 5.662 0 40 JKAB CC(C)CNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3ccccc3Cl)nc2c1 33074167 CIONCOLOONYXSO-UHFFFAOYSA-N 492.044 5.776 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 33660446 CJGIKVUXFPMGAI-OAQYLSRUSA-N 475.339 5.208 0 40 JKAB COc1c(Br)cc(C(=O)Nc2ccc(Br)cc2)cc1OCc1ccccc1 35088433 LNTBUMMAMXAVER-UHFFFAOYSA-N 491.179 6.052 0 40 JKAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 35386526 TXEWROFFHKMWQP-UHFFFAOYSA-N 466.603 5.464 0 40 JKAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NCCC5=CCCCC5)C4)nc23)cc1 49421268 HEFGPHFARXBGRD-NRFANRHFSA-N 476.646 5.183 0 40 JKAB CC(C)c1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccccc4F)cc3)cn2)cc1 49422064 MSLHLVDOKVVVGF-UHFFFAOYSA-N 456.521 5.699 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1 57316722 QNMZFIFNZDOCSA-VMPITWQZSA-N 499.961 5.256 0 40 JKAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCC(c2cc3ccccc3[nH]2)CC1 62580665 XMFXKOYYSVQNOD-UHFFFAOYSA-N 474.611 5.074 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2cccnc2N(C(=O)OC(C)(C)C)C(C)C)cc1 72214928 JHGBWKQOKPEOEA-NRFANRHFSA-N 459.612 5.066 0 40 JKAB CCc1cccc(N2C(=O)N(C(=O)c3ccc(C(C)(C)C)cc3)[C@H]3C[C@@]2(C)Oc2ccccc23)c1 100034103 SSSLHBDZJNHDSK-SETSBSEESA-N 468.597 6.869 0 40 JKAB CCOc1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)cc1 103014496 QTEXSGJHQLZBJL-NAKRPHOHSA-N 493.515 5.157 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(Cl)cc1 214334882 IZDWVKLAXGQMMV-ZVHZXABRSA-N 497.975 6.693 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 222744802 UTBDHTOPOMOHCA-DEOSSOPVSA-N 477.476 6.381 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 222751873 HBCTWERSSWPRRT-FQEVSTJZSA-N 490.258 6.175 0 40 JKAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1 223116770 YPJPHAKOIPYKJE-GOTSBHOMSA-N 491.569 5.043 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 223519875 IJKIODUKFHEBJN-FIPFOOKPSA-N 491.075 6.054 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2cccc(Cl)c2C)cc1 223604789 PRDJYKWHQZDVQL-LJQANCHMSA-N 471.022 5.072 0 40 JKAB CCCOc1ccccc1CCCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)cc1 223649521 KWVXQUVHDIHUNH-CLCOLTQESA-N 478.614 5.065 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 223652014 DTKMQPNVYQDTSS-RXFWQSSRSA-N 481.011 5.576 0 40 JKAB COC(=O)CSc1nnc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)s1 223925330 ORBCDWKFBILVBE-UHFFFAOYSA-N 466.009 5.001 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 224020419 FVWZWLQDLOTYJA-OAHLLOKOSA-N 485.452 5.698 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)c2ccccc2O1 224050697 QKIRCZHDYHZLGQ-QHCPKHFHSA-N 478.614 5.608 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 224071146 SDEPSOUPSGOBLX-QGZVFWFLSA-N 485.477 5.906 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc4c5c(cccc35)CC4)ccc2C)cc1 224086089 XPPQLQSHZPAIDF-UHFFFAOYSA-N 456.567 5.608 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 224190681 GWWZEIOQJFIUDF-SANMLTNESA-N 463.021 5.357 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CSCc3ccc(Cl)cc3F)c2)cc1 224205824 PGYLQGFSAPYVOL-UHFFFAOYSA-N 470.009 6.880 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 224230548 XXWQTXBRLXBIGW-RUZDIDTESA-N 452.664 5.485 0 40 JKAB COc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224250771 CHDVSPWTNSNVCK-HHHXNRCGSA-N 472.629 5.101 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1COc1ccccc1C(C)(C)C 224512612 LLMLFNBXKLZLKW-UHFFFAOYSA-N 467.993 6.876 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1cc(C)cc(C)c1 224567605 VOXUUQPZJKNBQQ-SANMLTNESA-N 482.690 5.411 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 224627942 SJIIWHRGONJHFH-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1C1CC1 224630180 VLJYBJRFMYJSPH-WUFINQPMSA-N 480.637 6.804 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1 224666416 MSQXFQUDHBZJMI-RRPNLBNLSA-N 482.653 6.916 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cc(C)n(C)c3C)cc2)cc1 224701195 RHIHTCKROONBRS-RRPNLBNLSA-N 468.626 6.315 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224765064 HMTWBZZNPBCDPJ-QFIPXVFZSA-N 462.993 5.054 0 40 JKAB COc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224789385 USYHMKKIUFIQBE-UHFFFAOYSA-N 472.994 5.038 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)c2ccccc2O1 224805918 OKJZBLVEFPEAMH-RUZDIDTESA-N 492.641 5.917 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3CN3CCCCC3)c2C)cc1 224826213 FWNRMNRNHBYKJJ-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224964121 JVWGIHYCSZASRX-NDEPHWFRSA-N 472.604 5.376 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225128659 SZOUWFTUASRGBS-XMMPIXPASA-N 475.460 6.101 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 225186491 HMHGWXREERLMHE-DEOSSOPVSA-N 457.014 5.284 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)cc1C 225534914 VKZZMMDOQKZPGO-NSOVKSMOSA-N 495.652 5.490 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 225576348 BOHRAUDYQGOGAS-SVBPBHIXSA-N 499.615 5.321 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 225638701 SRQQTKHRCCBPMS-MHZLTWQESA-N 477.048 5.782 0 40 JKAB COc1cccc(-c2noc(CN(C)C(=O)c3cccc(OCc4ccccc4Cl)c3)n2)c1 225781258 HHMCAPGWWHIBPT-UHFFFAOYSA-N 463.921 5.250 0 40 JKAB CCc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)C(=O)c2ccc(Cl)c(Cl)c2)cc1 226399992 XXAASYXVLIWCKO-FVLVKUNMSA-N 495.406 5.213 0 40 JKAB COc1ccc(C[C@@H]2C[C@@H]3NC(=O)CCCC[C@H]3N2C(=O)c2ccccc2-c2ccccc2)cc1 257220881 DMPOIYVWCQLCTH-KEKPKEOLSA-N 468.597 5.247 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(-c3ccccc3)ccc2OCC(=O)O)C1 257232110 GJLXDZXRAWUOOY-REUBFRLUSA-N 477.532 5.444 0 40 JKAB Cc1cc(Oc2ccc(F)cc2)nc([C@H]2CCCCN2C(=O)c2cccc(Cn3ccnc3)c2)n1 257257840 KRHOEWFRXLJFMB-XMMPIXPASA-N 471.536 5.329 0 40 JKAB CC[C@H](C(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)C1)c1ccccc1 257272505 NCQMIAIGJIVOLD-BHDXBOSCSA-N 498.667 5.917 0 40 JKAB COc1ccc(C2(C(=O)N3CCC[C@H](Cc4cnc5ccccc5c4)CC3)CCOCC2)cc1 257284514 PCYOCIILXXCFQN-QFIPXVFZSA-N 458.602 5.163 0 40 JKAB COc1cccc(C[C@H]2CC[C@@H]3CN(C(=O)c4cccc(OC)c4OCc4ccccn4)C[C@@H]32)c1 257295859 RAEDUALJQBUHPZ-XLGIIRLISA-N 472.585 5.019 0 40 JKAB C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(C(F)(F)F)c1)C[C@]2(C)NC(=O)Cc1ccc(Cl)cc1 257298254 RKWXKWCCMUFSSD-MSVQFQDFSA-N 479.970 6.743 0 40 JKAB COc1cc(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)ccc1OCc1ccccn1 257318389 VNSLRDSWNSABOP-UHFFFAOYSA-N 467.569 5.312 0 40 JKAB C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1ccc(Br)cc1)C[C@]2(C)NC(=O)Cc1ccc(Cl)cc1 257337765 YUGUKJBNDQFOEH-MSVQFQDFSA-N 490.869 6.486 0 40 JKAB CCOc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccc(OC)cc1 408557231 NYDOZQZYYSOWRS-UHFFFAOYSA-N 475.372 6.030 0 40 JKAB Cc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl 408562980 SRYDIAVOGQVNPI-UHFFFAOYSA-N 485.005 5.116 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2CC)cc1 408597182 YECOXXNXHLKHBE-UHFFFAOYSA-N 462.575 5.160 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C1=O)Nc1ccc(F)cc1 408602395 NGTNIMZALUZOSA-VXLYETTFSA-N 458.417 5.039 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C1=O 408602426 NMEYTGGWIYVYRE-LPKQHDGYSA-N 477.941 5.436 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2ccc(C)cc2)cc1 408624615 SYMVALIZCCXWHD-UHFFFAOYSA-N 484.643 5.338 0 40 JKAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408643454 PMUKCGUVLIVJEZ-HKUYNNGSSA-N 479.374 5.790 0 40 JKAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 408670111 IBNKAOYSWJBOGP-QYVRTBTHSA-N 498.582 5.898 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)N1CCCCCC1 408693133 IWGLIIIXBNUGQL-UHFFFAOYSA-N 492.641 5.103 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(F)cc3)n2)c1 408698095 NOYUDPYTXHAPBP-UHFFFAOYSA-N 497.324 5.105 0 40 JKAB COc1ccc(CCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408702610 BZYMEZMWTBSXOM-AREMUKBSSA-N 481.017 5.095 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408822335 LQDZHBCQWYAUSN-APSNUPSMSA-N 458.750 5.901 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(Cl)cc3)N2[C@H]1c1cccc(Br)c1 408991571 QMLFICSDDVUCHX-FQEVSTJZSA-N 489.822 6.398 0 40 JKAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1 409112248 BLPCDVJDHCGFSO-GNANYNKOSA-N 452.554 6.022 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(CC)cc3)n(-c3ccccc3)c(=O)c2c1C 409112646 FTVANEQFWWACDS-UHFFFAOYSA-N 477.655 6.001 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)C1=O 409136674 YGEKCQGATFFKMM-UKWGHVSLSA-N 489.822 6.550 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O 409233146 QZXJFUGVJWEAGX-CPNJWEJPSA-N 474.966 5.203 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)Cc2c(F)cccc2Cl)cc1 409315305 IHUNSEMWLQNJII-UHFFFAOYSA-N 489.012 5.542 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2CC)cc1 409362558 RIISGWRPQCXTPA-UHFFFAOYSA-N 460.600 5.000 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OCc2ccc(C)cc2)cc1 409369438 NQBLSMMBTMHKAO-VWLOTQADSA-N 458.583 5.067 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 409383966 RQIWBFOSKSVOIT-UHFFFAOYSA-N 486.593 6.457 0 40 JKAB COc1ccc(C(=O)n2nc(Nc3ccccc3Cl)cc2Nc2ccccc2Cl)cc1 575442931 KJQAXHUYICPHNL-UHFFFAOYSA-N 453.329 6.374 0 40 JKAB CC(C)(C)OC(=O)N1CCCC[C@H]1c1cncc(-c2ccc(-c3noc(C(F)(F)F)n3)cc2)n1 585266379 VHMZQKZRWLNLAW-SFHVURJKSA-N 475.471 5.675 0 40 JKAB CCN1CCCCCCCN(C(=O)Cc2csc(C)n2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583417 SYZKRIASBPYAEZ-RSXGOPAZSA-N 497.705 5.639 0 40 JKAB COc1c2c(c(CC=C(C)C)c3oc(=O)c(-c4ccc(O)cc4)c(OC(C)=O)c13)OC(C)(C)C=C2 689660 GKJJUJWUMHKUCG-UHFFFAOYSA-N 476.525 5.792 0 40 JKAB biogenic,in-vitro O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1nc(-c2ccccc2)cs1 892491 MKHXOUYEQTWDIT-UHFFFAOYSA-N 470.583 5.184 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccc(C(C)C)cc2)cc1 921436 PFNNQABVMOBICF-HHHXNRCGSA-N 486.616 5.446 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(CCc1ccccc1)C(=O)c1ccco1 1341754 AYXZVTQHXSCCGX-RUZDIDTESA-N 464.993 5.808 0 40 JKAB Cc1cccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)Nc2ccccc2F)c1 1371671 BUYBYUVRQMBQHM-UHFFFAOYSA-N 457.549 5.869 0 40 JKAB Cc1ccc(N(C(=O)c2ccc3c(c2)OCCO3)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 1382647 WYOYSEBRUJZAGB-MHZLTWQESA-N 488.559 5.352 0 40 JKAB CCOC(=O)c1c(-c2sccc2Cl)cn(-c2ncc(C(F)(F)F)cc2Cl)c1N 1387702 QZTYTLUXDYNCNJ-UHFFFAOYSA-N 450.269 5.685 0 40 JKAB Cc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)cc2)cc1C 1953781 PDWKDHFPEJHBSK-UHFFFAOYSA-N 451.954 5.120 0 40 JKAB CCc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3cc(OC)c(Br)cc3OC)c2c1 2079808 KZUGDJXABPYWSN-UHFFFAOYSA-N 491.385 6.496 0 40 JKAB COC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CC[C@@H](C(C)(C)C)C2 2081904 HEWQITHDNGEIBH-CQSZACIVSA-N 487.021 6.555 0 40 JKAB COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc2c1CC[C@H](C(C)(C)C)C2 2093132 SRPKSDCFPIJCFJ-INIZCTEOSA-N 478.054 6.445 0 40 JKAB Cc1ccc(Cl)cc1NCc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 2093561 IVYYQMDVYDJXEB-UHFFFAOYSA-N 485.636 7.909 0 40 JKAB COc1ccc(OC)c(-c2nc(C(=O)NCCc3ccc(F)cc3)cc3c2[nH]c2ccccc23)c1 2119648 JCGKLWFICIOQQQ-UHFFFAOYSA-N 469.516 5.512 0 40 JKAB biogenic COc1ccccc1-c1c(-c2ccc(OCc3ccccc3)cc2O)nc(N)nc1C(F)(F)F 2227951 LPGRLPLNGYHPQZ-UHFFFAOYSA-N 467.447 5.705 0 40 JKAB biogenic CN(C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)C1CCCCC1 2333600 ZRMXNHWEZJSJNQ-AEFFLSMTSA-N 475.342 6.255 0 40 JKAB COc1ccccc1NC(=O)[C@@H](C)Sc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2 2395088 SSICYFCGLBBCKU-QGZVFWFLSA-N 463.603 5.431 0 40 JKAB Fc1ccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2Cc2ccccc2)cc1 2625745 NHOQQLMOHIQFFS-UHFFFAOYSA-N 458.587 6.548 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)c(C)n1C 2634077 IBGRREXMONEUJX-UHFFFAOYSA-N 471.508 5.278 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C)c(C)c4)n2)Cc2ccccc2O3)cc1 2691142 VDFLLOZIQPNUOQ-UHFFFAOYSA-N 497.620 6.586 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3cccc(C)c3)nc3c(oc4ccccc43)c2=O)cc1 2692590 ZFTRAMMYMUKQJY-UHFFFAOYSA-N 469.566 5.539 0 40 JKAB Cc1cc(NC(=S)N(Cc2ccccc2)Cc2ccccc2)nn1Cc1ccc(Cl)cc1 2733906 QGMJOHTWUXQUDU-UHFFFAOYSA-N 461.034 6.292 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccccc3n2)cc1 2752462 MWSDTNAONNTELQ-UHFFFAOYSA-N 475.514 6.191 0 40 JKAB O=C(c1cc(-c2cccc(Br)c2)nc2ccccc12)N1CCN(c2ccccc2F)CC1 2753573 SBIOIQDKFSZDPR-UHFFFAOYSA-N 490.376 5.766 0 40 JKAB CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(c1c(C)cccc1C)C2=O 3044892 KMKIBYPURNRMHW-UHFFFAOYSA-N 466.562 6.367 0 40 JKAB Cc1cc(C)cc(N(CCC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccc3ccccc3c2)c1 3327510 KPZREYHEJUIHGF-UHFFFAOYSA-N 492.685 6.271 0 40 JKAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)cc1 3328214 RNEUEGXKYGWQDJ-UHFFFAOYSA-N 491.392 5.007 0 40 JKAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1nc(-c2ccccc2Cl)cs1 3380337 FBTGOGXBOCGVTP-UHFFFAOYSA-N 452.919 5.076 0 40 JKAB CCc1cc2c(=O)n(CCCOC)c(SCC(=O)c3ccc(-c4ccccc4)cc3)nc2s1 3438463 QTZJHFLDMYMBCT-UHFFFAOYSA-N 478.639 5.699 0 40 JKAB Cc1ccc(-n2c(SC[C@@H]3COc4ccccc4O3)nc3sc(C)c(C)c3c2=O)c(C)c1 3442390 VVDPCRCFIXAQDJ-SFHVURJKSA-N 464.612 5.613 0 40 JKAB Cc1cccc(OCC(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)c1 3655420 HWGOEFMNCIEDLG-UHFFFAOYSA-N 464.315 5.752 0 40 JKAB C[C@@H](NC(=O)CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)c1ccccc1 3664764 XKGBDBUSGRGCFQ-GOSISDBHSA-N 497.645 6.671 0 40 JKAB COc1ccccc1N(CCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)c1ccccc1C 4258231 XNMAFZWJJJDAFQ-UHFFFAOYSA-N 464.521 5.100 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)cc1Cl 6280552 KFFZXWNIGJMATH-UHFFFAOYSA-N 469.997 7.427 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3Cl)cc12 6321883 PXYGSPSWMDNAKD-UHFFFAOYSA-N 484.980 5.329 0 40 JKAB O=c1/c(=C/c2ccc(OCc3ccccc3)cc2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 8738021 MKHRYLFFDDLKAQ-OOAXWGSJSA-N 486.596 6.217 0 40 JKAB Cc1ccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1 8754956 WMNWIABFKQTQED-OAQYLSRUSA-N 474.004 6.378 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1F)c1cc(Br)ccc1Cl 8831302 NYXBIGSCPSJUOD-UHFFFAOYSA-N 466.557 5.131 0 40 JKAB CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)c1 8833205 IOQRRTRAHKDROB-CYBMUJFWSA-N 487.419 5.957 0 40 JKAB Cc1cc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)ccc1Br 8852109 UGXQWNOFIDVKRH-UHFFFAOYSA-N 494.411 5.265 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@@H](C)n1cnc2sc(C(=O)OCc3ccccc3)c(C)c2c1=O 8894982 PERKXOLDBRWFSD-GOSISDBHSA-N 489.597 5.194 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl 8899013 LUUXEHSLQFJKIJ-UHFFFAOYSA-N 491.827 7.720 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(COc3ccc(Cl)cc3)n2C)c2ccccc2)cc1 8899940 HGWMDPZMEHIOLX-QHCPKHFHSA-N 479.005 5.828 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)cc4)cc3n2)c(C)c1 8900414 KJAYVZGEVKFGBM-UHFFFAOYSA-N 492.421 5.898 0 40 JKAB C[C@H]1[C@@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H](C)C1(O)Cc1ccccc1Cl 9046445 DOEPBBBBSKBRKS-SNOYMMRASA-N 474.859 7.278 0 40 JKAB O=C(Nc1nnc(-c2ccccc2)s1)c1cccc(NC(=O)c2cccc3ccccc23)c1 9062176 KYHHRZKDMIFPCG-UHFFFAOYSA-N 450.523 5.863 0 40 JKAB Cc1cccc(-c2nc3c(c(SCc4cccc(F)c4)n2)Cc2c(CO)cnc(C)c2O3)c1 9116439 INQQFNZOKTYMDP-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB Cc1ccc(S(=O)(=O)c2cn(Cc3cccc(C)c3)c3cc(N4CCCC4)c(F)cc3c2=O)cc1 9119107 JZTUPUWXFSDHQM-UHFFFAOYSA-N 490.600 5.239 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccc(Cl)cc1 9139437 DWBJHLLZUNUEKK-UHFFFAOYSA-N 479.831 5.810 0 40 JKAB C[C@@H](c1nnc(SCc2cc(Cl)c3c(c2)OCCCO3)n1-c1ccc(F)cc1)N(C)C 9154539 YUISYUSAHMUFDA-AWEZNQCLSA-N 462.978 5.136 0 40 JKAB CSc1nn(-c2ccc(C(=O)O[C@H](C)C(=O)c3c(C)[nH]c4ccccc34)cc2)c(=S)s1 9283903 MRLYBGINGCJLNC-CYBMUJFWSA-N 469.613 5.603 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(Nc1cccc2ccccc12)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 9330845 AURQQPUWEPUOFA-ZSMWWUCFSA-N 499.676 9.315 0 40 JKAB CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(Cl)cc2)cc1 9391322 AZBMHCXSOUOMIL-DEOSSOPVSA-N 480.992 6.130 0 40 JKAB Cc1ccc(Oc2ccccc2NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Br)cc1 9592367 RRXQVNMOUGNVAT-UHFFFAOYSA-N 489.391 5.052 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1sc2ccccc2c1Cl 9616778 JEEPZLRNJOHUIK-UHFFFAOYSA-N 460.983 5.441 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9632582 GLQOGBLNJIUETN-UHFFFAOYSA-N 486.597 5.519 0 40 JKAB C[C@@H](c1nnc(SCc2nnc(-c3cc4c(s3)CCCC4)o2)n1-c1ccc(F)cc1)N(C)C 9716488 VGFBMFDSAGCPJT-AWEZNQCLSA-N 484.626 5.312 0 40 JKAB CC[C@](C)(C(=O)NC1CCCCC1)N(C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 9720354 JGBMEMJLNDYWEQ-GDLZYMKVSA-N 472.714 5.996 0 40 JKAB Cc1cc(F)ccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1 9750168 UCJYCAMVFFDTEF-UHFFFAOYSA-N 479.558 5.431 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OC(=O)c1ccccc1OC 10001551 DQSPVKLKBHXPTL-HAVVHWLPSA-N 499.563 5.955 0 40 JKAB CCN(CC)CCN(C(=O)c1cc(Cl)sc1Cl)c1nc2cc3c(cc2s1)OCCO3 10066938 WAAFHDGDTWFRPD-UHFFFAOYSA-N 486.446 5.424 0 40 JKAB O=S(=O)(Nc1ccccc1SCc1ccc(Cl)cc1)c1ccc(Br)cc1 10112677 RMLGJWDRRQLBLU-UHFFFAOYSA-N 468.825 6.196 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)COc4ccc(C(C)C)cc4)ccc3o2)cc(OC)c1OC 10120268 QCTQPZIBGSMVCG-UHFFFAOYSA-N 476.529 5.662 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)n2)c1 10188770 GCJYWBPVJWFRQO-UHFFFAOYSA-N 469.950 5.707 0 40 JKAB CN(C)CCCN(C(=O)c1cccc(Cl)c1)c1nc2ccc(Br)cc2s1 12140944 KJWLYXNVCCDDCC-UHFFFAOYSA-N 452.805 5.311 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H](C(=O)O)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1 12322457 HTBMLBROAKFNAX-AREMUKBSSA-N 466.541 5.104 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2OC)cc1 12478502 BPZSZTQIYQQODC-RUZDIDTESA-N 462.546 5.134 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(C(C)C)cc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)s1 12484969 OQXOFZVCHACFAL-AREMUKBSSA-N 489.685 6.720 0 40 JKAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 12548183 YOJOEOZZUNYSNE-NTKDMRAZSA-N 492.501 5.379 0 40 JKAB CN1/C(=C\C(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)C(C)(C)c2ccccc21 12560478 FKKRYMKFTCFHBP-QOCHGBHMSA-N 490.654 5.119 0 40 JKAB CCCCN(CCCC)P(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1 12575207 WPFVBJGDMQPSHH-SRPFLQSCSA-N 450.390 8.642 0 40 JKAB COc1ccccc1NC(=O)N(CCc1cccc(C)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 12704777 KQQMBEGYIHTPJM-UHFFFAOYSA-N 469.585 5.739 0 40 JKAB Cc1ccc(Cn2nc(C)c(C(=O)NC[C@H](c3ccccc3Cl)N3CCCC3)c2C)cc1 12797634 WXGZKTHNODSXIH-XMMPIXPASA-N 451.014 5.077 0 40 JKAB O=C(CSc1nnc(COc2ccc(F)cc2)o1)N1c2ccccc2OC[C@@H]1c1ccccc1 12808289 GXNJJZZIYUKUKA-OAQYLSRUSA-N 477.517 5.047 0 40 JKAB CC(=O)N[C@H](CC(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(C)cc1 12982657 JJESQWMMMODGOF-YIXXDRMTSA-N 474.004 5.645 0 40 JKAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cn(Cc2ccccc2)nc1-c1cccs1 13018133 BWYZVZYHUXRUCT-UHFFFAOYSA-N 479.005 5.402 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1)c1c(C)cc(C)cc1C 13028084 JGYSWLDEBYXPCD-UHFFFAOYSA-N 494.598 5.824 0 40 JKAB COc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(CCc3ccccc3)c2C)cc(Cl)c1OC 13041689 KOYYPVKZYWPZDE-ZHACJKMWSA-N 481.976 5.458 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13064847 VATSQIAXMBNONH-SANMLTNESA-N 476.669 5.923 0 40 JKAB CCCCc1ccc(Nc2nnc(S[C@@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)s2)cc1 13095466 XQFRRSNSCYJZAK-AWEZNQCLSA-N 471.677 6.392 0 40 JKAB C[C@H](Sc1nnc(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)s1)C(=O)c1ccc2c(c1)CCC2 13096993 UAIHVIZYXPTWDP-IYBDPMFKSA-N 494.707 6.243 0 40 JKAB Cc1ccc(OC(F)F)c(C(=O)CSc2nc(/C=C/c3ccccc3)nc3ccccc23)c1 13098530 ZMYOSWFCORLBKN-WYMLVPIESA-N 462.521 6.685 0 40 JKAB CC(C)Cn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2ccc(Cl)cc2c1=O 13115882 HPCHLIGYMGMXSD-JKSUJKDBSA-N 456.011 5.164 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)cc1 13120575 RZODWLFHOZGYSH-UHFFFAOYSA-N 495.608 5.496 0 40 JKAB CCOc1ccc(OC[C@H](O)CNC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 13129713 MBIFMYHWSUMFKT-NTKDMRAZSA-N 464.993 5.381 0 40 JKAB CN(C)c1ccc([C@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)c2c[nH]c3ccccc23)cc1 13132176 LMPUGVHUDVXAQL-LJAQVGFWSA-N 473.620 6.392 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13498223 ZVVGWZNEUVAMPI-HHHXNRCGSA-N 476.642 5.437 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13500079 YMTFJSWJYUAEPL-RUZDIDTESA-N 476.669 5.923 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1 13648140 DCZQXFAZGGXFCG-FQEVSTJZSA-N 456.652 5.204 0 40 JKAB CC[C@H](C(=O)Nc1ccc(CSc2ccccc2)cc1C)N(c1ccc(C)cc1)S(C)(=O)=O 13713457 VHECYDWRBWDQLQ-RUZDIDTESA-N 482.671 5.779 0 40 JKAB CCc1ccc(C2=NN(c3ccccc3)[C@@]3(CC2)SC(C(C)=O)=NN3c2cccc(C)c2)cc1 13800800 FNUWADADXJZAOP-MUUNZHRXSA-N 468.626 6.372 0 40 JKAB CC[C@H]1Oc2c(Br)cc(Br)cc2[C@H]2CC(c3ccc(OC)cc3)=NN12 13811030 SCFFQLFHVIHBEZ-QZTJIDSGSA-N 466.173 5.500 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1ccc(F)cc1 13940780 AFCTVNSKSWHJDM-YBFXNURJSA-N 458.308 6.085 0 40 JKAB Cc1cc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)ccc1Br 14154095 NDMKMIYTADUYJM-QFIPXVFZSA-N 471.376 5.377 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2C)cc1 14154542 YHQZJLHVRSQOCF-UHFFFAOYSA-N 473.392 5.427 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)c1 14155813 HVLKRJHDPQKSBQ-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2Cl)CC1 14271879 SNITXBBORBMMEZ-UHFFFAOYSA-N 464.034 6.370 0 40 JKAB COc1c(C(=O)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)cc2ccccc2c1Br 14278330 LTSKVKXYNDCUKN-UHFFFAOYSA-N 491.316 6.811 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 14428033 SIQCHCRJRRLSLC-UHFFFAOYSA-N 456.995 5.040 0 40 JKAB CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc21 15150973 FBRKYRSUSJWLHH-HMHJJOSWSA-N 478.633 5.102 0 40 JKAB biogenic,in-vitro CC[C@@H](Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1)C(=O)OC 16758047 KUJRNQHSLRKJDU-HXUWFJFHSA-N 451.979 6.093 0 40 JKAB COc1ccc(NC(=O)CN(C(=O)C[C@@H]2[C@@H](c3c(C)[nH]c4ccccc34)C2(C)C)C2CC2)cc1 16949567 YIXLNTMNASUWAB-AMGIVPHBSA-N 459.590 5.244 0 40 JKAB O=C(O[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)c1cccc2ccccc12)c1ccccc1 16990435 GTTQGQZRIGLSRL-RUZDIDTESA-N 451.305 6.859 0 40 JKAB NC(=O)CSc1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 17660694 YDDUBEVXWNMRIH-UHFFFAOYSA-N 475.595 5.317 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N(Cc1ccccc1F)C1CC1 18277616 HPYRJXIZJMAONX-UHFFFAOYSA-N 470.573 5.628 0 40 JKAB COc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1-c1ccc(CO)o1 20139086 LNUXEMPGDZOSDN-UHFFFAOYSA-N 452.304 5.616 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20460602 GVWVAXADCHEAKA-JOCHJYFZSA-N 464.631 5.500 0 40 JKAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)sc(C(=O)N(CC)CC)c1C 20608575 LIGKZOKNXQXYIG-DTQAZKPQSA-N 470.635 5.665 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc2s1 20894923 LHAJNRUJJMXMJD-UHFFFAOYSA-N 498.029 6.006 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(O[C@@H](C)CC)cc2)CC1 21578191 YTMLAUIUOXPLJB-SFHVURJKSA-N 458.002 5.218 0 40 JKAB CCn1cc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c(=O)c2cc(C(F)(F)F)ccc21 22236875 CTOXLHDKEANXPR-UHFFFAOYSA-N 464.487 5.883 0 40 JKAB CCc1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 22277969 QBWKDYRNAJLJOL-UHFFFAOYSA-N 456.995 5.353 0 40 JKAB CCc1nc2sc([C@H](c3ccccc3Cl)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1 22854754 ZAHRXTDZYAAQCG-FQEVSTJZSA-N 488.444 5.277 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(COC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)cs1 25214488 NKTPEOGOPSVFNX-HXUWFJFHSA-N 485.565 5.077 0 40 JKAB Cc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 32114564 DQJXZNHOBZTFDA-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB COc1ccc(C(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)N2CCCCC2)c(OC)c1 32722365 UBYCZGOYQSBDSQ-UHFFFAOYSA-N 464.587 5.619 0 40 JKAB Cc1ccc(-c2csc(SCc3noc(CCC(=O)Nc4ccc(F)cc4)n3)n2)cc1 33087417 ZFPBMIFLJRPWCD-UHFFFAOYSA-N 454.552 5.504 0 40 JKAB CC(C)CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c(-c3ccccc3)cn(C)c2c1=O 33114529 VPBUGLRYPNNZLK-UHFFFAOYSA-N 496.583 5.457 0 40 JKAB CCOc1ccc(/C=C2/N=C(c3ccc(C)cc3)N(c3ccc(Br)cc3)C2=O)cc1 34378571 DXXZMFHSTFKTTM-XQNSMLJCSA-N 461.359 5.991 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1 34719531 WIQGZSNLWLVOIS-UHFFFAOYSA-N 495.384 5.210 0 40 JKAB O=C(NCc1cccnc1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1 36893042 FMALKSFGRFJYCX-UHFFFAOYSA-N 492.000 5.061 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)s2)cc1 39772390 FGEQIYRJIMRPKF-UHFFFAOYSA-N 464.934 5.372 0 40 JKAB CCOC(=O)CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1ccc(OC(F)(F)F)cc1 44088069 JCUGLFYCJWAJSZ-UHFFFAOYSA-N 491.318 6.400 0 40 JKAB FC(F)Oc1ccc(-n2c(-c3ccc(Br)cc3)cnc2SC2CCCC2)cc1 44088278 WBCKVWBKCLAWKL-UHFFFAOYSA-N 465.363 6.938 0 40 JKAB CCc1ccc2[nH]c(=O)c(CNc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)cc2c1 57712614 YTOIXLRAYWPDND-UHFFFAOYSA-N 452.602 5.025 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc(C)cc4)cc23)cc1OC 57721071 KRPZREMFUGVQIL-UHFFFAOYSA-N 466.541 5.319 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1ccc(F)c(Cl)c1 67216195 BRBVIWMYBRMDMR-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB CCC(=O)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 69374955 BQWPFNINUCMFDH-DEOSSOPVSA-N 456.571 5.697 0 40 JKAB Cc1cnn([C@@H](C)[C@@H](C)N(Cc2nc(-c3ccco3)oc2C)Cc2nc(-c3ccco3)oc2C)c1 69659389 DHRBIJQSLQMFJV-MSOLQXFVSA-N 475.549 5.956 0 40 JKAB Clc1ccccc1COc1cccc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)c1 96193828 PQZCZYOCZLFFCV-UHFFFAOYSA-N 458.930 6.498 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(CC(=O)Nc3ccc(F)cc3)[C@@H](c3ccc(F)cc3)C2=C(O)C1 100141926 ABEYBFBFCPSQLC-NDEPHWFRSA-N 487.550 6.869 0 40 JKAB O=C(O)C12C[C@H]3C[C@H](C1)CC(n1ncc(Nc4cccc(C(F)(F)F)c4)c(Cl)c1=O)(C3)C2 101268310 KTOSLFZUUZNLMP-QQRKTFAASA-N 467.875 5.039 0 40 JKAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc2c(c1)Nc1ccccc1S2 102997320 UPCUGYNUPTXDKJ-RYQLBKOJSA-N 450.560 5.064 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 103534704 JCSQTDORHUSMTI-POTDNYQPSA-N 476.557 5.300 0 40 JKAB COc1ccc(OCCn2cc(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)c3ccccc32)cc1 111671843 JWGXVAVJULNRAP-ITYLOYPMSA-N 483.593 5.333 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 118917297 CZCROZIJKBXZDP-OPPAYCFWSA-N 456.667 6.285 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)SCCS5 118919177 ZVQGNXVEMQLIQF-OKPKYCIKSA-N 460.837 9.204 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC([N+](=O)[O-])=C4C[C@H](O[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C 118935164 PTNFHARHJDCXLV-GCIPZGPYSA-N 476.658 7.209 0 40 JKAB CC(C)(CC(=O)NCCc1ccc(Cl)cc1)CC(=O)Nc1ccc(OCc2ccccc2)cc1 199430217 CTXKVQOKEBISIR-UHFFFAOYSA-N 479.020 6.023 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Cl 222498797 ISJZVQJYNAZBLB-HRAATJIYSA-N 481.420 5.103 0 40 JKAB COc1ccc(N(CCCC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1 222831561 JVEVOWICYPQYNL-UHFFFAOYSA-N 470.616 5.031 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccc(Cl)cc1 223036394 PRCUYGREOLCZBY-HNNXBMFYSA-N 483.859 5.138 0 40 JKAB O=C(NCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223070347 RSBIDEFQFAZRIV-LJAQVGFWSA-N 497.038 5.839 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 223077332 SJOQBACFLXPHIE-WOJBJXKFSA-N 451.010 5.758 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1C1CCCCC1 223114549 QCGGBMVHPHMIOM-PKTZIBPZSA-N 482.447 6.409 0 40 JKAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3SCc3ccc(Cl)cc3)ccc21 223114792 LAHIEDJLBYICST-UHFFFAOYSA-N 487.046 5.732 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 223240341 WUNSJXFBVCDHHG-QGZVFWFLSA-N 451.007 5.046 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 223441515 FMPZNSNODGPRFU-MHZLTWQESA-N 484.571 5.134 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1Cl 223515987 PEBXDVJCARQCGU-RPWUZVMVSA-N 460.990 5.871 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 223749352 OOKJSUMVIBZNBO-IZZNHLLZSA-N 469.614 5.129 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(OC)c2)cc1 223771330 ZEKIVKKBJDAAEE-DQEYMECFSA-N 456.571 5.067 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1 223794871 LRQNFXWSGBLPET-WUFINQPMSA-N 482.653 6.124 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 224011298 YUZKTHKLUULFER-NDEPHWFRSA-N 472.629 5.355 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 224084343 RTUCDWXHEZWDQN-OAHLLOKOSA-N 485.452 5.698 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 224156822 PDKSTNWMJVJWPQ-DEOSSOPVSA-N 473.082 5.748 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 224310799 DNKWXPNAKROUDG-XMMPIXPASA-N 457.014 5.202 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(CC)cc1 224322584 ZUOLSAWOKZEBCR-MUUNZHRXSA-N 474.620 5.487 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 224329026 FMQHLKQZYVCXDT-VWLOTQADSA-N 466.984 5.188 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 224380931 YUSYYNHXOYWRRI-UIOOFZCWSA-N 483.593 6.340 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1 224382106 VMZQAQIDXJSNKN-KAYWLYCHSA-N 488.056 7.604 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c(C)c1 224456853 HAGWHFMGVDHFCG-AREMUKBSSA-N 490.619 5.376 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)c1 224522558 WWGJFNLDOUTGHX-FCHUYYIVSA-N 461.616 5.131 0 40 JKAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1C 224634855 TXANZWIMFOKOTC-IZLXSDGUSA-N 498.652 6.116 0 40 JKAB Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)cc1 224663281 HYISLBGDDZOQCH-URLMMPGGSA-N 494.664 7.113 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)o1 224881631 FONLLKZOHIIMFS-PKTZIBPZSA-N 491.956 5.576 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1C 224895102 QLFWYLPGEULHQR-LJQANCHMSA-N 475.460 6.019 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)ccc1Br 224922582 MALUOZKPJSSQSM-PKTZIBPZSA-N 481.463 6.083 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1Cl 224948428 MXRZUDFMHWQLJP-QZTJIDSGSA-N 480.840 5.745 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2OC)cc1Cl 224952631 MXISAEZQGLIDCE-DQEYMECFSA-N 491.016 5.720 0 40 JKAB CSc1cccc(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)c1 224953434 UWVDETNBJOHPPW-UHFFFAOYSA-N 465.372 6.745 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c(C)[nH]1 225122363 FXUHILCBFTUSHO-YADHBBJMSA-N 468.026 5.452 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225124258 WRGWWSOACSMNLS-FGZHOGPDSA-N 485.628 5.221 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225196771 DIKHSVRMPJRQSX-MSOLQXFVSA-N 465.421 5.321 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 225244324 NIFZOFNFMJWHGX-LJAQVGFWSA-N 468.641 5.627 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 225346321 JXMRDGBAVIWKLG-WOJBJXKFSA-N 466.603 5.073 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)cc1 225352105 VPJKIATVDPSSGE-FTJBHMTQSA-N 470.598 5.542 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 225353236 SRTKBPWWYULIDF-RUZDIDTESA-N 452.664 5.386 0 40 JKAB O=C(Nc1ccc(OCCCN2CCOCC2)cc1)C1(c2ccccc2Cl)CCCCC1 225554172 RTYMGRYHZNCRIQ-UHFFFAOYSA-N 457.014 5.282 0 40 JKAB COCc1cccc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)c1 257220076 DJLBAUSNHAJZPJ-MUUNZHRXSA-N 499.051 5.190 0 40 JKAB O=C(c1ccc(Cc2cccc(F)c2)nc1)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1 257231972 GIVZYMCBWZJXCD-AREMUKBSSA-N 455.533 5.758 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@@H](c4cncc(Oc5ccccc5)n4)C3)CCOCC2)c1 257241944 IAHUODGIAZONJD-HSZRJFAPSA-N 471.601 5.340 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccc(F)cc2F)C1 257246476 IUGVYCSFQFUBFA-GDLZYMKVSA-N 492.566 5.315 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257249221 JHIBRXHHEXWCKQ-OAQYLSRUSA-N 465.525 5.953 0 40 JKAB O=C(c1cncc(Cc2cccc(F)c2)c1)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257267752 MIPQDFDWMGWNFN-JOCHJYFZSA-N 473.523 5.549 0 40 JKAB O=C(c1cccc(-n2cnnc2)c1)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257331877 XUQWJMMTUSOJJP-NRFANRHFSA-N 466.467 5.044 0 40 JKAB CC1(C(=O)N2CCC[C@H](Cc3cncc4ccccc34)CC2)CCN(C(=O)c2ccccc2)CC1 257334890 YHUKYNAPCYIZOE-QHCPKHFHSA-N 469.629 5.349 0 40 JKAB CCN(Cc1ccccc1)C(=O)c1c2ccccc2c2n1CCCN(Cc1ccc(OC)cc1)C2=O 306141796 WGTVGGVMAXSHRA-UHFFFAOYSA-N 481.596 5.358 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)ccc1OCc1ccccc1 408620259 LJJWHCZIKBAFKU-UHFFFAOYSA-N 453.538 7.017 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Oc2ccccc2)cc1)c1cccc(Cl)c1 408677081 AGQMPNVCIFBANW-UHFFFAOYSA-N 458.967 5.317 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2cccc(Cl)c2)cc1 408696363 AJTDDTGQKYVKBB-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccccc3Cl)nc2-c2ccc(Br)cc2)cc1 408699967 XVSQLTHENUPKMV-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB C[C@@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2cccc(Br)c2)C1=O 408803159 LWCVUHCJVRXTQW-YLXKOEIFSA-N 456.429 6.503 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 408859251 NOLBZJSFUVBLKW-UHFFFAOYSA-N 487.953 5.929 0 40 JKAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C1=O 408919255 VJRUMXLRIGGWEM-IOXNAGQWSA-N 471.940 5.035 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409009230 CFNVEVZVDRWYHW-ONDHQXCVSA-N 474.966 5.201 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)cc1 409015298 ONKWFIWXDAFSSG-UHFFFAOYSA-N 468.362 5.127 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)cc1 409053350 OWJDWEQXHIJORV-UHFFFAOYSA-N 466.931 6.147 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(OC)cc2)cc1 409093600 BDMGWAOAXMWFJU-UHFFFAOYSA-N 458.587 5.160 0 40 JKAB CCOc1ccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1 409101824 WSGDGHPNQJKBJO-UHFFFAOYSA-N 486.424 6.811 0 40 JKAB COc1cc(CNc2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409109457 FGDUISXIZUKHAU-UHFFFAOYSA-N 476.392 5.454 0 40 JKAB Cc1ccc(C)c(NCc2cc(Br)cc(Br)c2OCc2ccccc2F)c1 409110383 VOOHFOUADAVXGI-UHFFFAOYSA-N 493.214 7.159 0 40 JKAB Cc1ccc(NCc2ccc(OCc3ccccc3Cl)c(Br)c2)cc1Cl 409120162 YJCMLWYPIUUEEU-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1cccc(C)c1 409210370 KNULSJGTPNJZAS-YDZHTSKRSA-N 465.958 6.477 0 40 JKAB CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1F 409358989 IDJGMTWKLJZHQN-UHFFFAOYSA-N 485.437 5.908 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1OC 409366352 QODSRKBPLJVUAF-MTJSOVHGSA-N 488.993 5.511 0 40 JKAB O=C(COc1ccc(CNc2ccccc2Cl)cc1Br)Nc1ccc(F)cc1 409375409 KKCBPJOIXAMKBT-UHFFFAOYSA-N 463.734 5.871 0 40 JKAB CCc1cc2c(cc1-c1csc(=Nc3ccccc3)n1-c1ccccc1)C(C)(C)CCC2(C)C 575628271 ZMSLNGAOKMWSQA-UHFFFAOYSA-N 466.694 8.350 0 40 JKAB COc1ccccc1Cn1nc(-c2ccc(C(C)(C)C)cc2OCC(=O)O)cc1-c1ccc(F)cc1 585264407 AHNLFYBDGGMPBX-UHFFFAOYSA-N 488.559 6.174 0 40 JKAB COc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(C(C)(C)C)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264743 KXFPPOLHSNYTJW-HIGZBPRKSA-N 454.563 5.390 0 40 JKAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCCn4cc(C)cn4)cc3)C2)c1 585271597 AWOFVBDQEUUVSY-MHZLTWQESA-N 484.040 5.028 0 40 JKAB CCN1CCN(Cc2cccc(C(F)(F)F)c2)CCOc2ccccc2Oc2ncccc2C1=O 643571779 KQTVHZATOTZGBJ-UHFFFAOYSA-N 485.506 5.249 0 40 JKAB CC1(C)CCC[C@](C)([C@@H]2CC[C@@]3(C)[C@@H]2[C@@H](O)C[C@H]2[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@@]23C)O1 2061000714 PVLHOJXLNBFHDX-GJFFIUGJSA-N 460.743 6.741 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccc(F)cc2)cc1 651513 PUFVDCJAVAZKSL-ZEQRLZLVSA-N 460.896 5.292 0 40 JKAB O=C(CSc1nnc(C2CCCCC2)n1-c1ccccc1)Nc1ccc(Br)cc1 869874 NCYQZMAJJYIFMP-UHFFFAOYSA-N 471.424 5.808 0 40 JKAB COc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 884550 RJWDXGWZHMMNSG-UHFFFAOYSA-N 463.628 5.614 0 40 JKAB Clc1ccc([C@@H](c2nnnn2C2CCCC2)N(Cc2ccco2)Cc2cccs2)cc1 1338645 KUELIJXBIBBTEH-QFIPXVFZSA-N 453.999 5.888 0 40 JKAB Cc1cc(C)c2c3ccccc3n(CCNC(=O)C[C@H]3[C@@H](c4c(C)[nH]c5ccccc45)C3(C)C)c2n1 1404464 AOFRJTQEOJQTDE-IADCTJSHSA-N 478.640 6.542 0 40 JKAB Clc1ccc(OCc2sc3ccc(Br)cc3c2CN2CCc3ccccc3C2)cc1 1702294 BRORNRRBXHQWBL-UHFFFAOYSA-N 498.873 7.455 0 40 JKAB CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2cc(C)ccc2CC12CCCCC2 1819376 VDNVUNMTJIKGKL-UHFFFAOYSA-N 462.615 5.080 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccc(OC)c(OC)c1 2083168 HRUZPGXETHXUES-UHFFFAOYSA-N 487.577 6.528 0 40 JKAB COc1ccccc1Oc1c(C)oc2cc(OCc3ccc(Br)cc3)ccc2c1=O 2222017 FQUNVLTXYWRWEQ-UHFFFAOYSA-N 467.315 6.244 0 40 JKAB biogenic CCc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)Nc2cccc(C)c2)CCCC3)cc1 2231365 ZFFARVSQDQOMJV-UHFFFAOYSA-N 487.647 7.843 0 40 JKAB O=C(Nc1ccc(-c2ccccc2)cc1)c1cc2cc(Br)cc(Br)c2oc1=O 2281945 HBFUXIWKQHIGFQ-UHFFFAOYSA-N 499.158 6.237 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3C)nc(Sc3nc4ccccc4s3)n2)c(C)c1 2284695 XATQJZCRMSEBNG-UHFFFAOYSA-N 484.654 7.353 0 40 JKAB CCOc1ccccc1OCCOCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 2389062 UEWMVMCUZCKHRE-UHFFFAOYSA-N 464.949 5.211 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1 2630205 AIODYKBFVOAJEX-UHFFFAOYSA-N 454.782 6.142 0 40 JKAB Cc1ccc(-c2nc(NC(=O)c3ccc(N4CCCC4=O)cc3)sc2-c2ccc(C)cc2)cc1 2645979 XPXBWUFYBDIWAD-UHFFFAOYSA-N 467.594 6.473 0 40 JKAB COc1ccc(CCn2c(C)cc(-c3csc(Nc4ccc5c(c4)OCCO5)n3)c2C)cc1 2655330 WVXJWUBXRDPLJP-UHFFFAOYSA-N 461.587 5.995 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OCC 2703509 WZEHUPIAHMWEKF-VWLOTQADSA-N 470.525 5.515 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCCC4=O)ncnc32)cc1Cl 2714259 DVJMTHZXFWEADY-UHFFFAOYSA-N 459.981 5.474 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2cccc3c2CCN(Cc2ccc(Br)cc2)C3=O)c1 2716223 VLXROHVYHOULSU-UHFFFAOYSA-N 493.401 5.282 0 40 JKAB O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2721640 SKQKDUSVLFLLOB-UHFFFAOYSA-N 469.971 5.803 0 40 JKAB aggregator Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(=O)c2ccc(Cl)cc2)cc1 2721744 FALLNDWVIHWLBL-UHFFFAOYSA-N 490.027 6.173 0 40 JKAB CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nc4c(s3)CCCC4)nc21 2751177 LEMNQVJGBWQFOD-QGZVFWFLSA-N 466.636 5.234 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3scc(-c4ccc(C)o4)c3c(=O)n2-c2ccccc2)c1 2886821 MHAIFPOYEOWRBV-UHFFFAOYSA-N 487.606 6.055 0 40 JKAB N#C/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 3269351 UEYOJVWTVNZMNA-HAHDFKILSA-N 465.534 5.566 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCc1ccc(Cl)cc1Cl 3286499 AWUDBDAMIHQCAU-UHFFFAOYSA-N 468.425 7.176 0 40 JKAB Cc1ccc(C(=O)[C@@H](Sc2nnc(-c3ccccc3F)n2C2CCCC2)c2ccc(C)cc2)cc1 3292520 ONNDUVGXWNRMFQ-MHZLTWQESA-N 485.628 7.532 0 40 JKAB CC[C@@H](C)CCCCN(C(=O)c1ccc(Oc2ccccc2)cc1)c1nc2ccccc2s1 3350715 HFDLGCRSHHBSDT-OAQYLSRUSA-N 458.627 7.952 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)N(C)Cc1ccc(OC(F)F)cc1)oc1ccccc12 3384521 GXPISAUXUPGIFX-OAHLLOKOSA-N 454.473 5.655 0 40 JKAB CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4)cc3Cl)CC2)cc1 4122894 BNRQWDKKLGLBAY-UHFFFAOYSA-N 477.992 5.344 0 40 JKAB O=C(CSc1nnc(-c2cc3ccccc3cc2O)n1-c1ccccc1)c1ccc(Cl)cc1 6474857 QQARMWAUNCXQLO-UHFFFAOYSA-N 471.969 6.422 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)c4cccc(OCc5ccccc5)c4)ccc3o2)cc1Cl 8384777 WQZMRSQGSVOZEP-UHFFFAOYSA-N 484.939 6.988 0 40 JKAB CSc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)c1 8810258 ZGPJQQHLVOOXER-UHFFFAOYSA-N 450.944 5.254 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(Cl)c3)o2)ccc1NC(=O)C(C)C 8835607 FCKXJZYFRJBELB-UHFFFAOYSA-N 485.993 5.638 0 40 JKAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)NC4CCCC4)n3C)c3ccccc3n2)cc1 8861133 TUUPPOCFMCNLGV-UHFFFAOYSA-N 457.603 5.157 0 40 JKAB CCOP(=O)(OCC)c1nc(Cc2cccc3ccccc23)oc1NCc1ccc(F)cc1 8868815 XJHBAPFSHSMRPT-UHFFFAOYSA-N 468.465 6.061 0 40 JKAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)Nc1ccc2c(c1)OCCO2 8893698 IKIHVVCEJJSALW-MRXNPFEDSA-N 484.647 5.326 0 40 JKAB CC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(=O)n(CCc5ccccc5)cnc4c23)CO1 8990833 XQXJUYAAIPECQC-UHFFFAOYSA-N 467.594 5.767 0 40 JKAB COc1ccc(Nc2c(-c3c(C)nn(-c4ccccc4)c3C)nc3ccc(Cl)cn23)cc1OC 9210713 KHDMLKLCIYSGSH-UHFFFAOYSA-N 473.964 6.218 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)N4CCC(c5nc6ccccc6s5)CC4)CC3)c2c1C 9349412 INWVOXFZQWAQCY-UHFFFAOYSA-N 491.686 5.540 0 40 JKAB CC[C@H](C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1 9382933 JBDOGSPETMNXPX-ZDUSSCGKSA-N 464.538 5.601 0 40 JKAB Cc1c(C)c2cc(Cl)c(OC(=O)CCCCCNC(=O)OCc3ccccc3)cc2oc1=O 9424415 LCUIOAVCMZJAFL-UHFFFAOYSA-N 471.937 5.455 0 40 JKAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)cc1OC 9448090 FFEIQAHDPIMUNW-QHCPKHFHSA-N 484.533 5.560 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2ccc(NC(C)=O)cc2)cc1OC 9466235 AWVKYTJSYYPPGS-NRFANRHFSA-N 495.626 5.194 0 40 JKAB CN(C)c1ccc([P@](=O)(OCc2ccccc2)[C@H](O)c2c(Cl)cccc2Cl)cc1 9471649 UPSOUJSQIOIVKA-ZTOMLWHTSA-N 450.302 5.871 0 40 JKAB CC(C)(C)C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Cl)cc12 9499787 JQQREULOXQALEI-UHFFFAOYSA-N 460.755 6.090 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)C1 9583324 WOIGRSIGGOFFPV-FXAWDEMLSA-N 453.995 5.166 0 40 JKAB COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCC(=O)c2ccc(C)s2)cc1Cl 9586014 VMFFMZCLVKLHFB-GZTJUZNOSA-N 489.043 6.140 0 40 JKAB O=C(Nc1ccccc1)N1CCC[C@@H](C(=O)N2CCc3sccc3[C@@H]2c2cccs2)C1 9683472 GJQZOPIRWKCZEJ-VGOFRKELSA-N 451.617 5.228 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccc(Cl)cc3c2=O)cc1 9856202 IHJYRZFHCVKPFC-UHFFFAOYSA-N 458.945 5.395 0 40 JKAB COc1ccc(CCN2C(=O)CC[C@@H]2c2c(-c3ccc(C)cc3)[nH]c3ccccc23)cc1OC 10059341 IBDAIVXAMWODAZ-XMMPIXPASA-N 454.570 6.067 0 40 JKAB CCOc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 10112413 OJQYGOFFIGQLCI-UHFFFAOYSA-N 472.994 5.086 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3)nc2c1 10119765 ZVWHITIWNCEXRH-UHFFFAOYSA-N 461.315 6.818 0 40 JKAB Cc1ccc(CNC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)cc1 10338630 FGIWLHYRVAHBSZ-UHFFFAOYSA-N 477.413 5.198 0 40 JKAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1C 10442382 WCDJLADNISKCGY-UHFFFAOYSA-N 494.613 5.129 0 40 JKAB CCOc1ccccc1-c1nc(CC(=O)Nc2nc(-c3ccc(NC(C)=O)cc3F)cs2)cs1 11178383 XQOFUZIOUVAKHA-UHFFFAOYSA-N 496.589 5.611 0 40 JKAB C[C@H](c1nnc(SCC(=O)NCCCSc2ccccc2)n1-c1ccccc1)N1CCCCC1 11217672 GHDGMIQAXZYYLO-OAQYLSRUSA-N 495.718 5.205 0 40 JKAB C[C@H]1S[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N(c2cccc(Cl)c2)C1=O 12416996 YXSJVLLHYDHXHF-OYLFLEFRSA-N 469.393 5.862 0 40 JKAB COc1ccc(OC)c(CC(=O)Nc2ccccc2-c2nnc(-c3ccc(Cl)c(Cl)c3)o2)c1 12419876 PAOGOEXPMIRRTA-UHFFFAOYSA-N 484.339 5.909 0 40 JKAB COc1ccccc1C(=O)Nc1c(C(=O)Nc2c(C)cc(C)cc2C)sc2nc(C)cc(C)c12 12445113 QTOUDWPSRMAQHE-UHFFFAOYSA-N 473.598 6.352 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2 12546825 DELLSXYQDNJFMH-UHFFFAOYSA-N 495.435 6.461 0 40 JKAB FC(F)(F)c1cccc(-n2c(SC[C@@H]3CCCCO3)nnc2-c2ccccc2Cl)c1 12565523 OYHDNPFVJDFPPI-INIZCTEOSA-N 453.917 6.268 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1 12599064 LSSNYKPAYFZJRD-HHHXNRCGSA-N 485.584 5.063 0 40 JKAB CN(CC(=O)Nc1c(Cl)cccc1Cl)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 12747414 BAPYHIUUFDPEEW-UHFFFAOYSA-N 473.385 5.029 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@@H]2C)c(OC)c1 12780495 LEJCRPLUWBJFAQ-OXJNMPFZSA-N 452.580 5.084 0 40 JKAB C[C@@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)Nc1cccc(Cl)c1 12787117 UYXWQDVLZDCQFW-MRXNPFEDSA-N 494.020 5.033 0 40 JKAB COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c(OC)c1 13024980 XDGVDRBDUYINAW-DEOSSOPVSA-N 482.964 5.397 0 40 JKAB CC1CCN([C@@H](CNc2nc(-c3cccnc3)nc3sc4c(c23)CCC4)c2cccs2)CC1 13030146 PLNIWNLATIIVHY-FQEVSTJZSA-N 475.687 6.189 0 40 JKAB COc1cc(CN(Cc2cc3cc(C)ccc3nc2Cl)C(=O)C2CC2)cc(OC)c1OC 13562001 JEQYBMLWUDWEOF-UHFFFAOYSA-N 454.954 5.161 0 40 JKAB Cc1cccc(C)c1OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@@H]3c1ccccc1 13758452 RXRHLQJPXFSXGB-SANMLTNESA-N 484.559 6.759 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccnc5)nc4c32)cc1 13779017 PDBSFKTUPKKGEW-QHCPKHFHSA-N 457.493 5.634 0 40 JKAB Cc1nc(S[C@H](C)C(=O)Nc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 13803736 NJRJYJVCEGFIEV-CYBMUJFWSA-N 464.616 5.519 0 40 JKAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1 13914859 POPUXOGLIVMOFO-OAQYLSRUSA-N 495.428 5.327 0 40 JKAB COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1C 14155143 CMVZSNUIZPARFM-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2Cl)c1 14155193 MMHTZUPGOALFDL-UHFFFAOYSA-N 497.831 5.994 0 40 JKAB COc1ccc(Br)cc1CN(C)C(=O)c1ccc(OCc2csc(C)n2)cc1 14184614 WRYNZCYHDNFNRS-UHFFFAOYSA-N 461.381 5.074 0 40 JKAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ncc(C(F)(F)F)cc1Cl 14245116 VONDQOWCZOSBRP-JTQLQIEISA-N 487.960 5.452 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)c(Cl)c1 14270599 UTVVLROXDDKNKZ-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cc(Cl)c(Cl)cc1Cl 14272905 TTXJFBJRGGHIIS-DUXPYHPUSA-N 461.559 7.866 0 40 JKAB O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1cc(Br)ccc1Cl 14275997 MUWGAKLMOHJQNR-UHFFFAOYSA-N 483.012 5.645 0 40 JKAB COc1c(C)cccc1C(=O)Nc1cccc(Cl)c1N1CCN(C(=O)c2ccc(C)cc2)CC1 14291233 PJABJQXWQWDDLO-UHFFFAOYSA-N 477.992 5.180 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 14400872 SNFQQLZHYSRUOU-CYBMUJFWSA-N 483.348 5.339 0 40 JKAB CCc1ccccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 16162475 YSJYQIFKNFGUEA-UHFFFAOYSA-N 466.647 5.122 0 40 JKAB COc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl 16195756 AIRBCEREEFFJHP-NRFANRHFSA-N 476.798 5.513 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)CCc2cnn(-c3ccccc3)c2)c2ccccc2)c1 16257611 BBGVUSOSIAHNGV-HHHXNRCGSA-N 453.542 5.345 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 16313059 WYSUXAXAJYDUAK-SDNWHVSQSA-N 484.939 7.377 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1ccc(Br)cc1 16805105 LDFUWACFJAGPSP-UHFFFAOYSA-N 490.835 6.505 0 40 JKAB CCOc1ccccc1-c1nc(Cn2ccn3nc(-c4ccc(C)c(C)c4)cc3c2=O)c(C)o1 16840042 HBCFRRSLYPUARH-UHFFFAOYSA-N 454.530 5.190 0 40 JKAB O=C(CSc1nnc(NCc2ccco2)s1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 17983175 KTIVUNMGVPVUPU-UHFFFAOYSA-N 488.598 5.327 0 40 JKAB Cc1c(C(=O)Nc2ccccc2)nnn1-c1ccc2noc(-c3ccc(Br)cc3)c2c1 19810048 YGXHRLYHZFQXMD-UHFFFAOYSA-N 474.318 5.399 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 20050681 DKULAPPZKPKHEM-HSZRJFAPSA-N 456.995 5.187 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCc3cccc(C)c3)c(Cl)c2)cc1 20108959 VUFMYBGYZIIDSI-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)c1 20455594 RMOGYKZUNOTVJQ-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB Cc1ccn2c(=O)cc(COc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)nc2c1 21100229 PUNJTVVENQJZLP-UHFFFAOYSA-N 452.873 5.018 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)c4cccc5c(Br)cccc45)ccc3o2)c1 21579244 QLDWCSIHAZSQBW-UHFFFAOYSA-N 473.326 6.671 0 40 JKAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc4ccccc34)cc2)CC1 21579879 XINNZDZDMRHHTE-UHFFFAOYSA-N 499.998 5.717 0 40 JKAB CCOc1cc(CNCc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1Cl 22076753 CMWKOIDWMMLTGC-UHFFFAOYSA-N 490.825 6.379 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 22278110 VUZGIDOWDBQIOT-UHFFFAOYSA-N 495.000 5.644 0 40 JKAB CC[C@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22319653 AGIKRIVJXSFKSG-MHZLTWQESA-N 494.657 5.590 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccc(OC)cc3)cc2)cc1 22518410 HJZXZHJJTPDIND-QGZVFWFLSA-N 486.615 5.014 0 40 JKAB COc1ccc(C(=O)OCc2ccc(-c3cccc(Cl)c3Cl)o2)cc1Br 22562362 COGCSVSSPGWZLD-UHFFFAOYSA-N 456.119 6.382 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc(-c2nc3ccccc3o2)c1O 22711755 UGEJOZXZATVLPH-UHFFFAOYSA-N 475.570 5.670 0 40 JKAB CC[C@H](C)c1ccccc1OC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22836256 WARWMTJSACPRBM-IGKIAQTJSA-N 458.646 5.347 0 40 JKAB Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)N(C)Cc4ccccc4)CC3)cs2)cc1C 23157218 GHUJMKUMFSQCKH-UHFFFAOYSA-N 462.619 5.014 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)C(C(=O)N1c2ccccc2C[C@H]1C)C12CC3CC(CC(C3)C1)C2 25501268 IVVRXQRXHVBWML-WEZDRNNJSA-N 468.641 5.775 0 40 JKAB Cc1cccc(C(=O)N(Cc2ccc(-c3cc(Cl)ccc3Cl)o2)[C@H]2CCS(=O)(=O)C2)c1 27664051 BETFNDIVXYIOLU-SFHVURJKSA-N 478.397 5.391 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccc(Cl)cc2Cl)c1 28114340 DGEVBNHHDYRISY-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB Cc1cccc(CSc2ncc(Sc3ccc(Cl)cc3)c(C(=O)NCc3ccccc3)n2)c1 28403046 DWBTWWGURMCINT-UHFFFAOYSA-N 492.069 6.812 0 40 JKAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1nc(-c2cccc(Br)c2)cs1 28540216 KWSQJVYYEFGQNO-UHFFFAOYSA-N 456.390 6.257 0 40 JKAB Cc1ccccc1N1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C(C)C)cc2)CC1=O 31903583 XWPQHPBYHQGJHF-BJKOFHAPSA-N 483.612 5.429 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)o1 33499453 WRWRSIMENDWTCS-QRVIBDJDSA-N 492.984 5.530 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc(-c5ccccc5)cn4N)cc3)sc2c1 33783108 BMYLHIBNGFDVJZ-UHFFFAOYSA-N 471.611 5.580 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cc(Br)ccc4Cl)c3)nn12 35126399 RXJKCOCLRCCLEI-UHFFFAOYSA-N 476.787 5.392 0 40 JKAB Cc1cc(C(F)(F)F)nc2nn3c(c12)N(C(=O)CCc1ccc(C(C)C)cc1)CC[C@@H]3C(F)(F)F 36613846 RGFVVNJMWVTJBI-GOSISDBHSA-N 498.471 6.355 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)c(Cl)c2)cc1 38755085 PAJBHISAWHSIGD-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 44886649 LHEUELATCQYLAD-OAQYLSRUSA-N 458.967 5.245 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)NCCSCc1c(Cl)cccc1Cl 44903793 BYAXSTLRIIQNKS-UHFFFAOYSA-N 469.286 6.583 0 40 JKAB Cc1ccccc1-c1csc2c(=O)[nH]c(N3CCC[C@@H](C(=O)NC4CCCCCCC4)C3)nc12 49421430 XEYYGACIGYLNMB-LJQANCHMSA-N 478.662 5.406 0 40 JKAB Cc1ccc(-n2c(-c3ccccc3)nn(CN3CCN(c4ccc(O)cc4)CC3)c2=S)cc1C 57457683 UHDIKHYVOOBWCN-UHFFFAOYSA-N 471.630 5.172 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)cc1 57487787 SMSJZISQPMXLLW-UHFFFAOYSA-N 470.019 5.955 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccccn3)sc2c1)c1ccccc1Br 59417572 ZUOAQONVLJCVGW-UHFFFAOYSA-N 456.390 5.998 0 40 JKAB O=c1c2oc3ccccc3c2nc(SCc2ccccc2Cl)n1Cc1ccc2c(c1)OCO2 67259816 JPURTWBACXATLW-UHFFFAOYSA-N 476.941 5.865 0 40 JKAB CC(C)c1ccc(-c2cc3c4nn(Cc5ccccc5C(F)(F)F)c(=O)n4ccn3n2)cc1 67260600 DZRGLBLYXAWEEK-UHFFFAOYSA-N 451.452 5.001 0 40 JKAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1 67689378 SYYAJKLSDUAYFR-UHFFFAOYSA-N 478.017 5.239 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cc(Br)cnc2Cl)c1 68832201 PXOGNZKQCQCVHG-UHFFFAOYSA-N 498.686 6.021 0 40 JKAB COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@H]4c2ccc(OC(C)C)cc2)cc1 85876600 INLQXVXZSMVSQC-NRFANRHFSA-N 486.520 5.705 0 40 JKAB biogenic O=C1C[C@@H](c2ccc(Br)cc2)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96115825 ZALSFTWVNAWHCI-INIZCTEOSA-N 479.282 5.075 0 40 JKAB biogenic Clc1ccccc1-n1cc(-c2ccccc2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc21 97730305 AZQWPBWZVAVMCS-UHFFFAOYSA-N 480.015 6.063 0 40 JKAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](OCCN(CCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1)C2 100729517 AXZICIMCOMXMTE-YBZFOXLFSA-N 478.637 5.574 0 40 JKAB CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Oc1c(Br)cc(Br)c3cccnc13)CC2=O 100859970 GQTKNUDUZYWBET-PMACEKPBSA-N 481.184 5.451 0 40 JKAB O=C(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(Cl)cc1 101011757 ZQAZWDWWNYIKOR-NRFANRHFSA-N 480.330 6.032 0 40 JKAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)c5cc(C)n(Cc6ccco6)c5C)(C4)C2)C3)cc1 101700375 WSCSUCFQPJUGKO-QCONXSNSSA-N 485.624 6.319 0 40 JKAB O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1Nc1c(Cl)cc(Cl)cc1Cl 102043266 HGDQDFKPNRBVAC-UHFFFAOYSA-N 479.361 6.884 0 40 JKAB CC(C)(C)[P@@](=Nc1ccccc1C(F)(F)F)(Nc1cccc(C(F)(F)F)c1)c1ccncc1 102940987 XGZYLMBJZHCGKX-MGBGTMOVSA-N 485.412 8.103 0 40 JKAB COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 104157803 MUSPAUUOHCVBIP-HHHXNRCGSA-N 452.554 6.802 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1ccccc1Cl 107027958 IZOFITQUNZQFEY-UHFFFAOYSA-N 474.826 7.309 0 40 JKAB CNC(=O)OCCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@H]3CC[C@@H]2C1 118927363 FFPJXROPWLFEGB-BPQSTIHYSA-N 489.785 7.849 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@]5(C)[C@H](C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C5(Cl)Cl 118936423 DZLHDHZKWZQHFB-BAVNYXJQSA-N 495.619 9.097 0 40 JKAB O=c1/c(=C/C=C/c2ccccc2)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 167089801 XFHUHEYRDFXLGM-VZVOOCHTSA-N 452.604 5.045 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O)N1CCCC1 205868998 WBKAPSKPQVBUDR-UDWIEESQSA-N 491.396 5.231 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4Cl)C3=O)cc2)cc1 215169141 YEDVZNQUSTVSKV-WSDLNYQXSA-N 497.931 5.943 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)(C)C 222679068 CEIVDJQKUVVUJW-GOSISDBHSA-N 491.495 5.323 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 222754211 VWURSLQEZFHTDU-FQEVSTJZSA-N 487.880 6.071 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 222805259 NSMWRSPXHXYFRN-JOCHJYFZSA-N 481.033 5.053 0 40 JKAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223131849 AOVCTHWNRWKWRC-VWLOTQADSA-N 483.439 5.906 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1 223166868 JWGRSNIRBKLFDH-MUUNZHRXSA-N 472.629 5.273 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 223234643 PWQPNXUEIBMQGJ-SFHVURJKSA-N 481.489 6.199 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 223407645 MMOAGAPEUJLNBX-OAQYLSRUSA-N 499.479 6.088 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(C)cc1 223409563 RGCUTAZNLZFOTK-AREMUKBSSA-N 478.633 5.144 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccc(OC)cc3)o2)cc1 223446583 AHHLEFSFWWZLBI-UIOOFZCWSA-N 499.592 5.310 0 40 JKAB O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCC1=CCCCC1 223521530 FYSDYPUUUFGRQE-UHFFFAOYSA-N 486.943 5.171 0 40 JKAB O=C(NCCOc1cccc2ccccc12)C1CCN(Cc2ccc(Br)cc2)CC1 223555451 HHKCZOUANJAZCV-UHFFFAOYSA-N 467.407 5.010 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(Cl)cc3)ccc2Cl)c(C)c1 223964977 GFLQFWFQNICEDL-UHFFFAOYSA-N 493.412 5.220 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224010599 FKTWSZKKYIRYTB-MUUNZHRXSA-N 486.656 5.529 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)ccc1NC(=O)C(C)C 224080876 RFGITDOGXBIMJQ-ZEQRLZLVSA-N 461.635 5.544 0 40 JKAB C[C@H](CNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1 224121267 YFTHUBIKKOXQDK-WXTAPIANSA-N 465.018 5.648 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1c(Cl)cccc1Cl 224154250 YDTDFMCYYDZODR-SANMLTNESA-N 497.466 6.011 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 224317597 JMVZNQPXNPMKPZ-QGZVFWFLSA-N 467.462 5.665 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 224349063 XCMKFYCOQSJGKN-DQEYMECFSA-N 494.447 7.388 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)c1 224387301 XMFJHQXMRXXUFA-KAYWLYCHSA-N 497.620 6.429 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224388359 GUWUHKGRQBVJDW-SFHVURJKSA-N 481.489 5.725 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1C 224528025 HXPBKQIWOWRMEP-QHCPKHFHSA-N 461.433 5.711 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3C)cc2)c(C)[nH]1 224660381 NMFPGZKGOAICEK-IZZNHLLZSA-N 454.599 6.304 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224729565 KQYNLDAIJPNSPL-JOCHJYFZSA-N 452.664 5.403 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224789875 LTHJKQALVBUZOQ-LJAQVGFWSA-N 468.641 5.545 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)c(OC)c1 224815056 JRCCJXBYJPERQL-RPBOFIJWSA-N 474.561 5.206 0 40 JKAB Cc1cccc(CN(C(=O)CSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224817764 JOHFVYUCCUJSKL-MUUNZHRXSA-N 486.681 5.786 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 224880852 BPVLSNQFCKPTNP-MRXNPFEDSA-N 453.435 5.170 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2cc(C)cc(C)c2)cc1 224901920 RKBWSHCAYRNSIC-UHFFFAOYSA-N 477.630 5.046 0 40 JKAB COc1ccccc1N1CCN(C(=O)c2ccccc2-c2ncc(-c3ccc(Cl)cc3)o2)CC1 224963948 SIJDCWHJPAUFAA-UHFFFAOYSA-N 473.960 5.633 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 224967142 CGCXVAJNEQEIER-MRXNPFEDSA-N 485.839 5.749 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 225119467 IGJJGNZWXRHBRN-AREMUKBSSA-N 485.068 6.064 0 40 JKAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)cc1Cl 225120538 BKCLXNKELOUWCC-UXHICEINSA-N 457.024 5.568 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 225127964 AKBIKAVYYJLBHY-PMACEKPBSA-N 461.071 5.853 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225146088 PNOOGIUOKSWBCR-NRFANRHFSA-N 469.069 6.262 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 225301309 OUUSMQUVNLMHPX-JOCHJYFZSA-N 481.489 5.950 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1 225302351 ZWDITBOQNRDJBA-HHHXNRCGSA-N 496.717 5.802 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 225310555 CYYYFBQPWZUJPT-FUHWJXTLSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 225317154 GOCYCQQJPFGLPT-MHZLTWQESA-N 496.648 5.119 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 225324148 WTDGHSXDRXICHZ-FQEVSTJZSA-N 455.813 5.523 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1cc(C)ccc1C 225346997 QZEYFFADWGBENQ-AREMUKBSSA-N 450.623 5.111 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccccc3)o2)N1c1ccc(OC2CCCC2)cc1 225378836 FVTOYOQAAKSYEW-WUFINQPMSA-N 481.621 6.840 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(-c3ccccc3)c2)N1c1ccc(OC2CCCC2)cc1 225382391 RSNDSKZHGGVPPD-WUFINQPMSA-N 480.637 6.371 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2C)c1 225450485 DQWZUPVHHHBACH-ATWSJQDYSA-N 464.565 5.882 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 225485432 MSHTVQUEARGROI-HHHXNRCGSA-N 495.038 5.968 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCCC1 225556692 IJOVQMPNBGCDNF-UHFFFAOYSA-N 489.487 7.089 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1F 225694109 UWUNBBYIOYPFDV-MGPUTAFESA-N 469.384 5.233 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccc(Cl)cc3C)cc2c1)S(=O)(=O)c1ccc(C)cc1 225854111 WNEQQCBXSDELDR-UHFFFAOYSA-N 499.057 6.639 0 40 JKAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(Cl)cc(N2CCCCC2)n1 225923075 ORIAFLSLAVNDHV-UHFFFAOYSA-N 462.406 5.520 0 40 JKAB C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)C1 225984478 BRKQWSDZDWOYGA-SFHVURJKSA-N 458.075 5.555 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C(C)C)cc1 244970287 HRGMKCUQJKMFBN-UHFFFAOYSA-N 474.630 6.046 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12 253568563 LJGKLAVMTFDWHR-CUTKCQJKSA-N 489.615 6.409 0 40 JKAB CC(=O)N1[C@H](C(=O)Nc2cccc(Cl)c2)C[C@H](c2ccn(C(C)(C)C)n2)[C@@H]1c1cccc(Cl)c1 257249183 JHDZCDBOPFUAJQ-NHTMILBNSA-N 499.442 6.029 0 40 JKAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 257289658 PZQRWCJHQBZPAY-UHFFFAOYSA-N 481.379 6.929 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1NC(=O)c1ccc(Cl)cc1 408553549 XGXOIIZMQKYRJK-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)/C(=C/c1ccccc1Cl)c1ccccc1 408574787 LEGVEDWUSZJXDF-KYCFSCSMSA-N 460.961 5.428 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(C)c2C)cc1C 408577979 JSVPCZMKSKCZQJ-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)c(Cl)c2)cc1 408584827 VPFMSJQSKZIYCG-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(COc2cccc3ccccc23)n1C 408594571 IMOVEQJAUKSTJJ-UHFFFAOYSA-N 497.418 5.349 0 40 JKAB CCc1nc(S/C(=C\c2ccc(OCc3c(C)cc(C)cc3C)c(OC)c2)C(=O)O)n[nH]1 408631891 MWBUDMYUTXFFHG-MTJSOVHGSA-N 453.564 5.098 0 40 JKAB CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1=O 408648438 YERQJLOAENNHOM-QGZVFWFLSA-N 495.373 5.632 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1C 408677314 CLGAJUWYXKQZPY-GOSISDBHSA-N 472.994 5.472 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2ccc(F)cc2)c1 408693746 CYUOGFBPIFYDBR-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(C)c3C)nc2-c2ccc(Br)cc2)cc1Cl 408699581 UYIITIHNKCIVAP-UHFFFAOYSA-N 495.808 6.528 0 40 JKAB CCc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(CC)C(=O)[C@@]2(CC)C(c2ccccc2)=C1c1ccccc1 408720739 XTOXATQOHXDWDS-SNJRAOIRSA-N 489.615 6.355 0 40 JKAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CSCc2cccc(Cl)c2)cc1 408926794 QTLKBCOMHZOSTC-UHFFFAOYSA-N 495.453 5.975 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)oc1ccccc12)Oc1ccccc1 408998710 BVOMKCNKJLVCBA-DEOSSOPVSA-N 450.494 5.924 0 40 JKAB CSc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 409007488 WTSNRJYOWGMZAT-UHFFFAOYSA-N 495.453 5.545 0 40 JKAB Clc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)c(Cl)c2)cc1 409105062 IJLYUDYRXUPMLA-UHFFFAOYSA-N 460.817 7.111 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3ccccc32)cc(Br)c1OCc1ccc(Cl)cc1 409109238 ABTFDTITXCXVRZ-ODLFYWEKSA-N 484.777 6.573 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1OC 409117251 LEHDFGZANDCGLN-ZWCJKYAOSA-N 454.570 6.253 0 40 JKAB CCOc1cc(CNc2ccccc2C)cc(Br)c1OCc1ccccc1Cl 409120355 UAMPBYMUWAUNCD-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)N1CCCC1 409129778 MFYPUPSXDVADMU-BKUYFWCQSA-N 465.962 5.158 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)C1=O 409135142 UVYNGPIWMKAEMA-XDHOZWIPSA-N 492.391 5.028 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409168821 UITGCIVMRJUONM-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1cccc(F)c1 409207148 SIFJLYSJHJUJAK-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB CCCCc1ccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 409313560 CKULRNGLOXDCJY-FQEVSTJZSA-N 466.603 5.615 0 40 JKAB COc1ccc(OCc2ccccc2)c(-c2ccc(C(=O)O)c(COc3cccc(C)c3C)n2)c1 585265584 TZEMUXMNYMGPON-UHFFFAOYSA-N 469.537 6.230 0 40 JKAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)c3cn(C)c4ccccc34)Cc3ccccc31)N2CC1CC1 643577512 PTTVJRJYYSDPBI-FTJBHMTQSA-N 498.671 5.210 0 40 JKAB CN(CCc1ccccc1)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCC1)CCCCCO2 643580588 XEMCRRHXCYHIDP-UHFFFAOYSA-N 496.695 6.509 0 40 JKAB O=C(CCCN1CCN(c2ccc(F)cc2)CC1)N[C@@H]1c2ccccc2CSc2ccccc21 607979 WFNRNNUZFPVBSM-MUUNZHRXSA-N 475.633 5.239 0 40 JKAB in-man O=C(CSc1nnc(COc2cccc3cccnc23)n1-c1ccccc1)Nc1ccccc1 832569 KKBGZTOMKZGQKE-UHFFFAOYSA-N 467.554 5.125 0 40 JKAB COc1ccc2cc(CN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 884773 UGNFILFMIGEKGV-UHFFFAOYSA-N 453.564 5.137 0 40 JKAB COC(=O)c1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 885279 LWXOEBJJCAKOKF-UHFFFAOYSA-N 489.572 5.161 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2-c2ccccc2)cc1 997515 FLSTVTACIQFYEJ-UHFFFAOYSA-N 463.994 5.572 0 40 JKAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NC(C)(C)C)cc1)S(=O)(=O)c1ccccc1 1098350 QWOGXOMLOCDSAZ-UHFFFAOYSA-N 471.022 5.572 0 40 JKAB COc1ccc2cc(CN(Cc3ccccc3OC)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 1327609 ZMFSRESWECUDGR-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccccc1 1331768 ANYQXPKQPBUCFK-AREMUKBSSA-N 458.558 5.521 0 40 JKAB CC(=O)Nc1cccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)c1 1377358 PRKWLJYOBJRBMZ-ZDUSSCGKSA-N 466.632 5.383 0 40 JKAB Cc1cccc2c(NCCCCCCNc3cc(C)[n+](C)c4c(C)cccc34)cc(C)[n+](C)c12 1699925 RNOTYZPPSPZGAP-UHFFFAOYSA-P 456.678 5.960 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc3c4c(cccc24)C(=O)N3c2ccc(C)cc2)cc1 1738600 OTIDMENTYXIALX-UHFFFAOYSA-N 450.538 6.871 0 40 JKAB CCCCOc1cccc(-c2csc(NC(=O)[C@@H](C)Oc3ccc4c(C)cc(=O)oc4c3)n2)c1 1786358 IAZCVEXSNJKOBZ-QGZVFWFLSA-N 478.570 5.810 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1ccccc1Br)Nc1ccccc1-2 2084954 AOALUNBXRNGUFS-LJQANCHMSA-N 457.397 6.087 0 40 JKAB Cc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Br)cc2)N2NC=NC2=N3)cc1 2256178 INDOVYBQIKSWLO-BJKOFHAPSA-N 471.358 5.562 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 2318395 VTDJOXHJRKXJFK-AREMUKBSSA-N 476.623 5.664 0 40 JKAB Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1NC(=O)CSc1nc2ccccc2s1 2409399 ZBUIDPHWJQODRE-UHFFFAOYSA-N 496.621 5.902 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccco1 2415162 UWSBTROSKALJMD-UHFFFAOYSA-N 453.589 5.009 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)c(Cl)c1 2443742 MPMMPTUUOKBKSB-UHFFFAOYSA-N 487.412 6.241 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)Sc1ccc2c(c1)OCCO2 2664256 ZERGGYFZHRJJPJ-OAHLLOKOSA-N 469.584 5.482 0 40 JKAB Cc1ccccc1Oc1cc(NC(=O)c2ccc(Br)cc2)cc(Oc2ccccc2C)c1 3014571 DZSRSHRICYSNGT-UHFFFAOYSA-N 488.381 7.903 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12 3015912 BCGWYQYGUYDNJN-UHFFFAOYSA-N 459.811 5.190 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)C[C@]2(O3)N(C)c3ccccc3C2(C)C)c(C)c1 3216805 SNKPDZROXBTADC-HHHXNRCGSA-N 462.615 5.471 0 40 JKAB O=C(CSc1nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2o1)c1c[nH]c2ccccc12 3244161 YHYAZOVBRDCFHM-UHFFFAOYSA-N 497.985 5.738 0 40 JKAB O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)OCC(=O)N1c2ccccc2Sc2ccccc21 3257071 YVJSHWDAOLYFPK-UHFFFAOYSA-N 494.572 5.456 0 40 JKAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)Nc1ncc(C(F)(F)F)cc1Cl 3261709 AZCJPOLTXNFGED-UHFFFAOYSA-N 497.256 5.434 0 40 JKAB O=C(CCc1nc2ccccc2s1)O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 3263594 QBYQSCAXAGAROP-HSZRJFAPSA-N 485.392 6.459 0 40 JKAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Oc2ccc(C(C)(C)C)cc2)ccc1Cl 3278979 LPHIXJIDFBEPPD-UHFFFAOYSA-N 492.424 6.335 0 40 JKAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1 3301726 PCKBGAFIVDUOQJ-UHFFFAOYSA-N 486.571 6.273 0 40 JKAB CC(=O)c1sc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)[nH]c(=O)c2c1C 3348167 HQMKFCHYACSQPW-UHFFFAOYSA-N 499.687 5.537 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 3363128 WWBZLVIKVVKMJO-UHFFFAOYSA-N 454.571 5.456 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1 3364176 IFQLHZUIABOIIX-UHFFFAOYSA-N 497.023 6.986 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n(C)c(=O)c2c1C 3364527 WDSZKESNNDICEY-UHFFFAOYSA-N 462.811 5.303 0 40 JKAB COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4C)c3N=C3N(C(C)=O)c4ccccc4N32)cc1 3366131 RXYLELUQNFOASQ-AREMUKBSSA-N 463.541 5.461 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN[C@@H](C)c3ccccc3)cc12 3655847 MUURBTVDBPJICR-SQJMNOBHSA-N 486.612 5.515 0 40 JKAB COc1ccc([C@@H](O)P(=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 3864895 ZOBOYBARNZZRMT-DKFLJVSOSA-N 494.653 7.834 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc(-n2cccc2)cc1 4124738 LVEFOICJGWIJCL-MHZLTWQESA-N 491.374 5.792 0 40 JKAB COc1cc(/C=C/C(=O)NCc2ccccc2Cl)cc(Br)c1OCc1ccccc1 4352805 MUDKIPNMNBKSJY-VAWYXSNFSA-N 486.793 6.020 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc1Br 6601798 WEWXGORQMGLFEF-UHFFFAOYSA-N 465.347 6.525 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 6860447 ZJOPXQAXTPGVTF-UHFFFAOYSA-N 489.666 5.928 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCc1ccc(F)cc1 8399649 JLVZYVCYJULMPZ-HMAPJEAMSA-N 478.545 5.074 0 40 JKAB C[C@@H](NC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C12CC3CC(CC(C3)C1)C2 8432488 LXAYZXINOOWFNF-VTKOLAJRSA-N 451.035 6.951 0 40 JKAB COc1cc(C(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)cc(OC)c1OC 8496085 GGVPFWWBIKVCGO-RUZDIDTESA-N 466.537 5.857 0 40 JKAB Cn1c(C[S@](=O)Cc2c(Cl)cccc2Cl)nnc1SCc1c(Cl)cccc1Cl 8642689 GTQJKKJLIHVOKW-NDEPHWFRSA-N 495.284 6.170 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 8722789 NTLHSJAPOYFZNG-UHFFFAOYSA-N 462.615 5.410 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)CN1c1ccc(F)cc1 8756092 HMKNDPFOGTZNDI-LJQANCHMSA-N 477.967 6.209 0 40 JKAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3cc(C)ccc3C)c2c1 8768615 JNUNQYYJFXUNON-UHFFFAOYSA-N 455.558 5.186 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OCc5ccccc5)c4)cc3n2)cc1 8832168 YZXQOHWXGJANRT-UHFFFAOYSA-N 462.553 6.123 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 8869367 RGJZILWQLMRXSW-JOCHJYFZSA-N 477.611 5.064 0 40 JKAB Clc1ccc(-c2csc(-c3cc4cc(Cl)ccc4o/c3=N\c3nccs3)n2)cc1 8915997 ZAWSJLSIUXZBIC-XHPQRKPJSA-N 456.379 7.219 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc(C)cc(C)c4)cc3n2)cc1Cl 8921325 XEAIFWVYGKVHPX-UHFFFAOYSA-N 479.993 5.135 0 40 JKAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3cccc(C(F)(F)F)c3)cc2)cc1 9223468 NDRXOVXVFPRQIT-HNNXBMFYSA-N 490.503 5.200 0 40 JKAB COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc4ccccc4n32)c(OC)c1 9288541 QNJGYXJXCDFTTL-RUZDIDTESA-N 454.530 5.290 0 40 JKAB CCc1csc(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)n1 9354762 AJYJEKXSGDSJFC-UHFFFAOYSA-N 477.611 5.277 0 40 JKAB CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OCC 9409131 SNTPDNOKPBDPEC-HHHXNRCGSA-N 493.604 5.330 0 40 JKAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12 9427431 DHRDZCNXBVZFKI-UHFFFAOYSA-N 464.012 5.075 0 40 JKAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(Nc4ccccc4)s3)c2C)cc1 9469303 MZKDRQQVUDPQDN-UHFFFAOYSA-N 450.593 5.123 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21 9519986 PBPIQIAIJBTWMD-UHFFFAOYSA-N 450.382 7.104 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 9536168 FRASYDJRIJGSNE-VGSWGCGISA-N 468.598 5.508 0 40 JKAB C[C@@H]1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2-c2nc3ccccc3s2)C1 9599560 PLMBOMPJQAHCBX-MRXNPFEDSA-N 496.679 5.952 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccs2)n2nc(SCc3ccccc3Cl)nc2N1 9672760 CHTUTTXYNSWDTA-HXUWFJFHSA-N 495.033 5.608 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)c1 9752544 JMDWYUQIYLISBY-UHFFFAOYSA-N 465.600 5.711 0 40 JKAB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@@H]13 9778519 FYZFYVOGEUZQNZ-ACSMPARLSA-N 491.628 5.407 0 40 JKAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2Cl)cc1 9804173 WXODMCKGIGSVAF-UHFFFAOYSA-N 451.777 5.031 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4sc5ccccc5c4Cl)c3)nn12 10010275 FVRSDZVIPZAAFD-UHFFFAOYSA-N 469.979 5.544 0 40 JKAB O=c1c2c(C3CC3)csc2nc(SCc2nnc(-c3cccs3)o2)n1C1CCCCC1 10031960 DFKLLFSWFCNXSR-UHFFFAOYSA-N 470.645 6.244 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(Cl)c4Cl)o2)N3)C1 10058984 CSPZGGKHTYGKCL-LAJNKCICSA-N 475.441 7.895 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)nc2c1 10120201 RGRZRAKBYZSRIO-UHFFFAOYSA-N 468.893 5.435 0 40 JKAB C[C@H]1Cc2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2N1S(=O)(=O)c1ccccc1 10324949 YHZUIWMSJJVVEB-HNNXBMFYSA-N 475.397 5.063 0 40 JKAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1 11407320 XSZXXGSQWZWLKJ-SFHVURJKSA-N 483.547 5.373 0 40 JKAB CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)Nc3ccccc3Oc3ccccc3)c2)C1=O 12004260 BBIVBZMXRHTUFO-UHFFFAOYSA-N 484.961 5.087 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(OC(C)C)cc2)cc1 12195559 NTOSIVCQTRWGLF-AOYPEHQESA-N 483.395 7.032 0 40 JKAB CC(=O)c1cccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)c1 12273978 OQTXGQSEVUSIDB-UHFFFAOYSA-N 471.904 5.492 0 40 JKAB Clc1ccc(-c2onc3ccc([C@@H]4Oc5ccccc5[C@H]5CC(c6ccccc6)=NN45)cc23)cc1 12292821 MUGMGSYOVFUEHK-UHSQPCAPSA-N 477.951 7.391 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)cc1 12347173 ACSCNBYCWZWTAW-UHFFFAOYSA-N 499.564 5.556 0 40 JKAB COc1ccc(NC(=O)[C@@H](Sc2nc(C)c(C)n2C[C@H]2CCCO2)c2ccccc2)cc1Cl 12535290 LAEBSPXFFJUQGV-OFNKIYASSA-N 486.037 5.813 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1S(=O)(=O)Nc1ccccc1F 12604600 FQJAHQWHNVLUBR-UHFFFAOYSA-N 489.377 5.043 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Sc1nnnn1-c1ccccc1)c1ccccc1 12624620 SRBADXMJOQBSSA-IBGZPJMESA-N 489.910 5.807 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccccc1Sc1ccccc1 12685025 KPKOZIJBEDETJD-UHFFFAOYSA-N 469.595 5.698 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ncnc2sc3c(c12)CCC3 12715672 FGGFRLIYVGRHBU-UHFFFAOYSA-N 464.572 5.065 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1C(=O)CN=C(c2ccccc2Cl)c2c1sc(C)c2C 12833949 AOINYEHFDYPKGW-UHFFFAOYSA-N 466.006 5.458 0 40 JKAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 12878423 AUGLEEVLMBGGEN-UHFFFAOYSA-N 470.019 5.128 0 40 JKAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc12 13147605 TURMXECZUINLII-OAQYLSRUSA-N 452.554 5.821 0 40 JKAB O=C(c1ccc(F)cc1Br)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 14635288 HRCWIGKTRWNITC-UHFFFAOYSA-N 450.695 5.096 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)c1 15089362 SZCCZKPWCFHQSW-UHFFFAOYSA-N 481.643 5.385 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC[C@](O)(N(c3ccccc3)C(C)C)N2[C@@H]1c1ccc(Cl)cc1 15906768 RNBLJCPKMTXEIK-RDGATRHJSA-N 486.037 5.198 0 40 JKAB O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccc(Br)cc1 15942491 HWMFQCHKOKQCOF-UHFFFAOYSA-N 477.380 5.101 0 40 JKAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCCCC(=O)c3ccccc3)nc2c1 16044022 JNSQAEGVTSPUIA-UHFFFAOYSA-N 486.593 5.181 0 40 JKAB CCOc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc(Cl)c1OCc1ccccc1 16688630 RGXMWJYVXHHQNQ-PDGJQCAJSA-N 454.054 7.156 0 40 JKAB CCCCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)cc1 17271037 VTPJRUGSJHVBCK-UHFFFAOYSA-N 466.607 5.114 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(OCCSc2ccccc2)cc1 20044697 YBIUWQNXVLUXLB-UHFFFAOYSA-N 455.579 6.689 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccc(Cl)cc3)ccc2Cl)cc1C 20450276 ZYGJTCNVJRTBKA-UHFFFAOYSA-N 477.413 5.683 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC 20482125 JPMGHIPNQWMFKU-GOSISDBHSA-N 477.626 6.352 0 40 JKAB O=C(NC1CCCCC1)c1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 20490009 HPRSTRUCHXFEFF-UHFFFAOYSA-N 450.560 5.342 0 40 JKAB COc1cccc([C@@H]2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)Nc2cccc(Cl)c2)c1 20606182 YYQCBQHCOGJRFI-RUZDIDTESA-N 461.949 6.018 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccc(C(C)C)cc2)cc1 22275716 MVBVCQZTBXEUCG-UHFFFAOYSA-N 450.604 5.569 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2)cc1 22532375 CXANPHNYUGNDKM-AREMUKBSSA-N 497.060 5.733 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1 22606401 LQWXNXSNLNURCN-UHFFFAOYSA-N 474.655 5.488 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2s1 22819828 RLCUBDUXOWMOGO-UHFFFAOYSA-N 499.017 6.075 0 40 JKAB COc1cc(Br)c(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)cc1OC 23043151 KYNGQWZURJOVML-AWEZNQCLSA-N 496.452 5.258 0 40 JKAB Cc1c(O)ccc2c(CSc3nnc(-c4c[nH]c5ccccc45)n3C[C@H]3CCCO3)cc(=O)oc12 23893475 PZBDNLZZGKKOJY-QGZVFWFLSA-N 488.569 5.018 0 40 JKAB CCCCC1=N[C@@H]2Sc3c(ncn4c(SCC(=O)Nc5ccccc5)nnc34)[C@H]2C2=C1CCC2 26959985 BYMXXVNEHXFQAU-HYBUGGRVSA-N 490.658 5.496 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)c1C 28209072 QFPJQOSBDAGVJY-UHFFFAOYSA-N 468.575 5.735 0 40 JKAB Cn1cc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)c(-c2ccc3c(c2)OCCCO3)n1 30013245 HLOQBWYPLPMCOL-UHFFFAOYSA-N 483.572 5.039 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](CC(C)C)c3ccccc3)ccc2C)cc1 30859712 JIHBSHQVKHGBFW-DEOSSOPVSA-N 450.604 5.621 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 30860684 FGZKXFFOIBQUAZ-JOCHJYFZSA-N 475.035 5.959 0 40 JKAB Clc1ccc(Sc2nc(Nc3ccccc3)sc2Sc2ccc(Cl)cc2)cc1 32093417 LQBYPHCVSVCJTJ-UHFFFAOYSA-N 461.464 8.496 0 40 JKAB COc1cc(Br)c(CCNC(=O)c2ccccc2SCc2cc(C)no2)cc1OC 32810649 DATIGCHZXFXJJN-UHFFFAOYSA-N 491.407 5.028 0 40 JKAB Fc1ccc(COc2c(Br)cc(CNc3cccc(Cl)c3)cc2Br)cc1 33401901 JYHBRSXAAUTSBQ-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(c3ccccc3C)C(=O)N=C2O)ccc1OC(=O)c1cccc(C)c1 33759492 DHRCMLRHOPEMPL-RCCKNPSSSA-N 484.508 5.428 0 40 JKAB COc1ccc(CCN2C(=O)c3c(oc4ccccc4c3=O)[C@@H]2c2ccc(Cl)cc2)cc1OC 41105009 KLXRXHHMKSNDIF-DEOSSOPVSA-N 475.928 5.252 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1 44946288 SKELPFIZDGCUFQ-HXUWFJFHSA-N 472.566 5.771 0 40 JKAB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C 51347712 RKLKVACZKFQKLQ-YZLREPHCSA-N 480.693 5.383 0 40 JKAB Clc1ccc(N2CCN(c3nnc(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1Cl 57740555 ANXBIPMXSDBHPR-UHFFFAOYSA-N 462.384 5.839 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)cc3)nc2c1 59294183 YJVMOQPOXXJCOS-UHFFFAOYSA-N 456.586 7.205 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1)c1ccc2ccccc2c1 59417550 HMMKFOYHWFGHCA-UHFFFAOYSA-N 498.585 6.375 0 40 JKAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OCC)cc5)oc4C)ccn3n2)cc1 64977358 GQKYKSCDHNQJLT-UHFFFAOYSA-N 498.583 5.752 0 40 JKAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2C)c1 67217207 NZKRGQVSPOCVDR-UHFFFAOYSA-N 467.641 5.517 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)Nc1cc(F)ccc1Cl 67689924 JFWMECKBLUFMPI-UHFFFAOYSA-N 477.945 5.169 0 40 JKAB CCOC(=O)CN1C(=O)COc2ccc(-c3cc(-c4ccccc4)cc(-c4ccc(OC)cc4)n3)cc21 68713472 XKUHNACEDPGPAK-UHFFFAOYSA-N 494.547 5.380 0 40 JKAB CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72215133 QTNZALPHFGRRKU-DENIHFKCSA-N 473.639 5.456 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc(O)cc1)CC(=O)O3 79194040 JXQFZIFQZZUTOS-OPRQZIHKSA-N 464.514 5.021 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccc(F)cc1 95945168 CRGOIDVPMCWSCR-QHCPKHFHSA-N 473.935 6.075 0 40 JKAB O=C1NC(=S)N/C1=C\c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 100396842 CKGZBGXUXDSNFT-JCMHNJIXSA-N 455.970 5.810 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(C(C)(C)C)cc4)C3=C(O)C2)cc1 101398372 FDSOEHHKNOWKSR-SLGOVJDISA-N 494.635 7.563 0 40 JKAB CCOc1cc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)ccc1O 102873029 OTVSGRCUEBHTPZ-NDEPHWFRSA-N 482.580 6.897 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)C[C@@H](C(C)(C)C)C2)C(=O)NC(N)=O 103081947 GKEQKDPPRLTCGW-ZRPBFWNPSA-N 491.613 5.186 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1c(F)cccc1Cl 215151382 PLJKKXBPSRHMOU-VXLYETTFSA-N 492.753 6.738 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223118211 VRAYQELTWVSTRR-RPWUZVMVSA-N 452.023 6.609 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 223174658 KAHXDPOTYGXJBU-FQEVSTJZSA-N 457.058 5.904 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223310970 NSJOUBKHPVWNLH-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1C(C)C 223312934 LLCCVIUEXOSKSZ-NRFANRHFSA-N 494.657 6.036 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n(-c2cccc(Cl)c2)c1C 223333346 SNRHVVZKPSONBO-RPBOFIJWSA-N 477.033 6.217 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(OC)cc1 223414081 LNRJBGJHDAIZBK-LXFBAYGMSA-N 472.629 5.101 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 223548687 ZURDYSWCSANFFZ-UHFFFAOYSA-N 462.921 5.161 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223876498 BRUWBVMDPQIURT-ZEQRLZLVSA-N 461.974 6.186 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 224011258 XVYDRFPGBZJCRC-QGZVFWFLSA-N 463.405 5.157 0 40 JKAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1ccc(N2CCCc3ccccc32)nc1 224013688 PEACZYQHPWSRHF-UHFFFAOYSA-N 458.631 5.201 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1C 224260121 DMAYRDNFUUBLPY-DQEYMECFSA-N 481.650 6.276 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 224377084 UWLIKKZDTSORDL-SFHVURJKSA-N 479.448 5.685 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 224446532 ONTCSNSHXJAEFD-PKTZIBPZSA-N 484.383 6.965 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 224457302 MHKXQMVGLQFXKC-RUZDIDTESA-N 481.011 5.576 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 224612455 YDBSJEPBXQWYDY-SANMLTNESA-N 497.010 5.197 0 40 JKAB CC(C)n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2)cc1 224644276 KWWBBLCRSNZNEX-FTJBHMTQSA-N 454.599 6.433 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224758464 QDWPTDGLAAKZCY-UHFFFAOYSA-N 497.375 5.360 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C)cc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224832246 JLTLROBTBSYXKO-UHFFFAOYSA-N 472.994 5.120 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)cc1Cl 224966977 NNXPLXDMKMLQEC-RPWUZVMVSA-N 476.989 5.417 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225052161 VQKISRBPJLTHPX-SVBPBHIXSA-N 483.641 5.356 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225128227 YJIRBWGISZBMCC-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 225267000 PQEKSNKYMXERHG-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 225353317 VOLBUGSJJOMIJI-DQEYMECFSA-N 490.032 5.885 0 40 JKAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C 225367579 PJJOELTUUAQMJI-UIOOFZCWSA-N 460.647 6.018 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F 225415510 UIBPNNVOPJBTCX-NDEPHWFRSA-N 490.594 5.596 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 225612062 FEMHJEKHEDMAFN-AUSIDOKSSA-N 459.030 5.564 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 225616435 UTYCTDVMQYRQSS-HTAPYJJXSA-N 481.489 6.198 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 225630081 FGPSFMIQFRLEGQ-OAHLLOKOSA-N 471.425 5.308 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 225632116 GJGWZQYZVIGEGV-ZDUSSCGKSA-N 492.230 5.621 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12 225640639 DFBNXSITKMOOOK-NDEPHWFRSA-N 485.027 5.812 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(Br)cc3)no2)cc1 225820985 PCJYAXUWQPUQNK-UHFFFAOYSA-N 472.339 5.027 0 40 JKAB CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CC(=O)O)Cc4ccc(F)cc4)ccc3O2)cc1 257261793 LIVVLFYZMJJJIH-SSEXGKCCSA-N 489.587 5.541 0 40 JKAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(C(=O)c2cccc(F)c2)C1 257286761 PMYAGXUKWLXXJQ-LJAQVGFWSA-N 474.576 5.176 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1C 260930977 LRZGMXVLKIVAPX-HOTGVXAUSA-N 490.975 5.316 0 40 JKAB Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc2c3c(cccc13)CC2 408560787 OZXNIMSUYMLZFQ-UHFFFAOYSA-N 464.594 5.542 0 40 JKAB CCCc1s/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(CC)c1-c1ccc(C)cc1 408564498 YWCRHTRJFCKAAG-QPLCGJKRSA-N 454.592 5.264 0 40 JKAB Cc1ccc2nc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)oc2c1 408577052 ZOCPSGSSVMAMAD-NTCAYCPXSA-N 479.561 6.590 0 40 JKAB CCc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408594331 OMYHZXPWPLYGDF-NRFANRHFSA-N 477.413 5.084 0 40 JKAB Cc1cc(Br)ccc1NCc1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 408610205 OGQDWRPRYULJRC-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)CC1=O 408645655 SPSNOVUZRCRVJG-OAQYLSRUSA-N 456.586 6.330 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(Cl)c1 408666651 OKPAZLAZCGRLQU-DHJUGAMNSA-N 471.981 5.753 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Br)cc2)n1 408693755 DADRBXBPXBUATL-UHFFFAOYSA-N 488.172 6.256 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2cc(Cl)ccc2C)cc1 408696903 FYTYLBPENIBJHS-UHFFFAOYSA-N 480.351 5.898 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccccc3F)nn2-c2ccc(Br)cc2)cc1 408697150 FEUZABNDPGWSQH-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2cc(Cl)ccc2C)n1 408698612 OPKIFWSLPSIXRU-UHFFFAOYSA-N 497.780 5.920 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705207 ZTECGTIIRUFKET-HSZRJFAPSA-N 458.917 5.645 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 408719864 GUMPORYJNJNJEW-KNWZFJHESA-N 461.561 5.711 0 40 JKAB O=C(Nc1cccc(Br)c1)c1cc(-c2ccc3ccccc3c2)n(-c2ccccc2)n1 408727294 VQJODISCVZPICN-UHFFFAOYSA-N 468.354 6.707 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 408934214 CZBHIIMQHQVXAK-UHFFFAOYSA-N 497.831 5.154 0 40 JKAB O=C1N/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C(=O)N1Cc1ccc(F)cc1 409015071 AFHXYKNQRPZRTJ-MFKUBSTISA-N 470.475 5.790 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Br)c1OCc1cccc(C)c1 409105605 JASYGTAGZXTTCS-XDHOZWIPSA-N 476.392 5.791 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O 409170265 UCFYOEDQPQFEQD-JLPGSUDCSA-N 474.582 6.002 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(Cl)c1OCc1ccccc1 409200739 KAXGRPLJHJMNDO-JAIQZWGSSA-N 489.977 5.163 0 40 JKAB O=C1S/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N1Cc1c(F)cccc1Cl 409228143 UPKLWKDCMAJYBH-ZMOGYAJESA-N 494.950 6.858 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3ccccc3OCc3ccc(Br)cc3)C2=O)cc1 409228827 FSHUMESSQVFEQY-HYARGMPZSA-N 477.358 5.429 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br 409351889 XIECMEAZZVYMMH-UNOMPAQXSA-N 489.391 5.221 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(C(C)(C)C)cc3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409353094 GMMGLDCWANPOHQ-YJLYGGOZSA-N 468.560 5.665 0 40 JKAB Cc1sc(NC(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)nc1-c1ccccc1 409353804 RULCOXXPESHDOJ-UHFFFAOYSA-N 496.017 6.044 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O)c1ccc(Cl)cc1 409365007 XCCAHGZMFXPRHM-YDZHTSKRSA-N 498.387 6.492 0 40 JKAB CCOc1cc(Cl)ccc1-c1ccc(C(=O)O)c(COc2ccc(C(C)(C)CC)cc2)n1 585264966 CIXZWVSQJIJCDW-UHFFFAOYSA-N 453.966 6.766 0 40 JKAB CCc1nccn1CCCOc1cccc(CN2CCC[C@@](COc3ccccc3F)(OC)CC2)c1 585270212 DBCIBPWSGGJOBX-GDLZYMKVSA-N 495.639 5.504 0 40 JKAB CC(C)=CCC/C(C(=O)O)=C1/[C@@H](O)C[C@@]2(C)[C@H]1C[C@H](O)[C@H]1[C@@]3(C)CC[C@H](O)[C@@H](C)[C@@H]3CC[C@@]12C 605692759 ZYPQPWJLUKNCQX-WQPWGWTNSA-N 474.682 5.095 0 40 JKAB in-vitro COc1cccc2cc(-c3csc(N(Cc4ccccc4)c4ccccc4F)n3)c(=O)oc12 1889299301 BAGQELGFRZRTSA-UHFFFAOYSA-N 458.514 6.403 0 40 JKAB CC(C)CO[C@@H]1CN(Cc2ccc(Cl)cc2)C(=O)[C@]2(CCCN(Cc3ccc(Cl)cn3)C2)C1 2037873406 IAUQYLLOSHHVLH-AZGAKELHSA-N 490.475 5.444 0 40 JKAB Cc1c(C(=O)N2CCCCCCCN(C(=O)C(C)C)c3ccccc3C2)nnn1-c1ccc(F)cc1 2037883893 BNPXSKDVMWEJGX-UHFFFAOYSA-N 491.611 5.310 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)NCc4ccc(Cl)c(Cl)c4)sc3n2)cc1 661569 RYWKDOMAMCKCKC-UHFFFAOYSA-N 458.370 5.791 0 40 JKAB O=C(COc1ccc(Br)cc1Br)Nc1cc(Cl)cc(Cl)c1 674080 OIRAWSZSPWCWHQ-UHFFFAOYSA-N 453.945 5.536 0 40 JKAB CCc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 865890 QFWOHBZWQNRCLF-UKRRQHHQSA-N 454.905 6.073 0 40 JKAB COc1ccc(CCN(C(=O)COc2ccccc2)c2nc(-c3ccccc3)cs2)cc1OC 882176 ZEQDNYJYTDOTJH-UHFFFAOYSA-N 474.582 5.482 0 40 JKAB aggregator Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccccc2Cl)n1-c1ccc(F)cc1 904843 WGQWIOMIMTXXLL-UHFFFAOYSA-N 482.968 5.678 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 1331800 WRTOCDCUIMAQMS-HHHXNRCGSA-N 472.585 5.516 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=O)Nc3ccc(F)cc3)cc2c1 1335617 HRPIOESURJSBGZ-UHFFFAOYSA-N 475.520 5.309 0 40 JKAB COc1ccc(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cc1OC 1429791 RTYDXJORMHNTKP-UHFFFAOYSA-N 459.346 5.179 0 40 JKAB CSc1ccc(NC(=O)Oc2cccc3c(Br)cc(Br)nc23)cc1 1565795 LFDYDHOWCHLXSX-UHFFFAOYSA-N 468.170 6.093 0 40 JKAB Cc1cc(-c2ccc(NC(=O)Nc3cccc(F)c3)c(C)c2)ccc1NC(=O)Nc1cccc(F)c1 1579333 CHIMAQQNWSHZNV-UHFFFAOYSA-N 486.522 7.537 0 40 JKAB c1ccc([C@@]2(c3ccc([C@]4(c5ccccc5)Oc5ccccc5S4)[nH]3)Oc3ccccc3S2)cc1 1616164 XGKFRPRNANMRDG-LOYHVIPDSA-N 491.637 7.786 0 40 JKAB CCCCn1c(C)c(C(=O)OCC)c2cc(OC(=O)COc3ccccc3)c3ccccc3c21 1798287 FGWUDOIJPYBDSU-UHFFFAOYSA-N 459.542 6.064 0 40 JKAB O=c1c2c(-c3ccc(F)cc3)csc2nc(SCc2cccc3ccccc23)n1-c1ccccc1 1801620 KOZHCJWUHPAZMI-UHFFFAOYSA-N 494.616 7.699 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCOc1c(Cl)cccc1Cl 1803662 AEOPWWQSZQBIOL-UHFFFAOYSA-N 473.787 6.883 0 40 JKAB CC[C@@H](C)OC(=O)COc1ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc2c1 1915051 PLCHRCZJYGATKG-CQSZACIVSA-N 450.409 5.633 0 40 JKAB CCCCCCOC(=O)c1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 2062925 UDJLJOLMGUANHB-UHFFFAOYSA-N 489.182 6.838 0 40 JKAB CCOc1ccccc1-c1nc(C(=O)NCCc2ccc(Cl)cc2)cc2c1[nH]c1ccccc12 2123055 ZZNJLSGTLMYXJW-UHFFFAOYSA-N 469.972 6.408 0 40 JKAB biogenic CCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2)ccc1OCc1ccc(F)cc1 2177247 MKBHGQODGGZXNQ-LJAQVGFWSA-N 498.554 6.583 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)C2=NC3=C(CCc4ccccc43)[C@H](c3cccs3)N12 2181254 HFNHMNVDWCQQET-HSZRJFAPSA-N 489.000 5.869 0 40 JKAB CC(C)(C)c1ccc(OCc2nnc(SCc3ccc(C(=O)O)cc3)n2-c2ccccc2)cc1 2189777 UFBFHFBQPYKIOS-UHFFFAOYSA-N 473.598 6.134 0 40 JKAB COc1ccccc1-c1cnc(N)nc1-c1ccc(OCc2c(F)cccc2Cl)cc1O 2241206 KOXWSZUJODGUJH-UHFFFAOYSA-N 451.885 5.479 0 40 JKAB biogenic CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 2249232 BHCAMGMZNAGQIR-NRFANRHFSA-N 462.527 5.023 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2c(C(C)C)cccc2C(C)C)cc1 2398224 WBNIGBWFCDNDPW-UHFFFAOYSA-N 498.667 7.568 0 40 JKAB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1CCCc1ccccc1 2418315 BAGMAAFANRPFRT-UHFFFAOYSA-N 463.585 5.162 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C)C4)c(C)c1 2606523 ORIIUMASCJLMKE-KRWDZBQOSA-N 489.666 5.920 0 40 JKAB Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 2625047 LKJCVGCATIUOMZ-UHFFFAOYSA-N 486.597 5.791 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)Cn4cc(C(F)(F)F)cc(Cl)c4=O)cc3)sc2c1 2647716 RXTCADUIIOJVBD-UHFFFAOYSA-N 477.895 5.744 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)Nc1cccc(C(F)(F)F)c1 2693258 GXQIZLIPIFAAQR-UHFFFAOYSA-N 493.510 6.590 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc32)c1 2714312 KVIBGGRMLNHBSN-UHFFFAOYSA-N 480.015 6.376 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3c(oc4ccccc43)c2=O)c1 2715937 NYJTUGZWJMILRU-UHFFFAOYSA-N 475.957 5.825 0 40 JKAB COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc(Cl)cc5)cc4)nc3c2c1C 2804917 YJTWRQSSLQJVMQ-UHFFFAOYSA-N 464.934 5.333 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nnc2-c2ccccc2)cc1C 3286159 FZLYQDDIARHSEL-UHFFFAOYSA-N 499.640 5.119 0 40 JKAB CCOc1ccc(-n2c(-c3ccccc3Cl)nn(CN(C)CCc3ccccn3)c2=S)cc1 3293508 SQDRLAYMALQKKU-UHFFFAOYSA-N 480.037 5.649 0 40 JKAB O=C(c1ccc(OC(F)F)cc1)[C@@H]1Sc2nnc(C3CC3)n2N[C@H]1c1ccc(Cl)cc1 3312724 APQVEUPMYOBETO-FUHWJXTLSA-N 462.909 5.052 0 40 JKAB CCOc1ccc(C(C)=O)cc1COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12 3343043 LTDVOMFZVMZUNF-UHFFFAOYSA-N 475.544 7.013 0 40 JKAB CCOC(=O)Nc1ccc2c(CSc3nnc(Nc4ccccc4F)s3)cc(=O)oc2c1 3358508 UBXRWDMGYBNLEP-UHFFFAOYSA-N 472.523 5.388 0 40 JKAB CSc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)cc2s1 3360777 BCDMEBPIGGQMSW-UHFFFAOYSA-N 483.640 5.404 0 40 JKAB CCN(C(=O)COC(=O)c1ccccc1OCc1ccccc1Cl)c1cccc2ccccc12 3363524 LYYQYBJMIMREJK-UHFFFAOYSA-N 473.956 6.282 0 40 JKAB O=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 3525703 YVCDANPGVSHPPR-UHFFFAOYSA-N 492.064 5.275 0 40 JKAB Cc1c(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cccc1-c1nc2ccccc2o1 3764488 CVJDDLPRTIHHJR-UHFFFAOYSA-N 473.326 7.078 0 40 JKAB Cc1nn(-c2ccccc2)c2nc3c(c(C)nn3-c3ccccc3)c(-c3ccc(F)cc3F)c12 3766652 FBQKNSSXBUSHOA-UHFFFAOYSA-N 451.480 6.321 0 40 JKAB Cc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCCc4ccccc43)c(=O)[nH]c2cc1C 6194801 QPVOCGUVNQQDJI-SANMLTNESA-N 468.605 5.179 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(C)cc3[nH]c2=O)c(C)c1 6195433 DMEUGUKZCKBJDW-UHFFFAOYSA-N 485.609 5.581 0 40 JKAB COc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6282836 VLLWHDSWXPHAMZ-VWLOTQADSA-N 490.652 5.164 0 40 JKAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C 6442244 ITUBPHYVARTYKN-VWLOTQADSA-N 474.653 5.382 0 40 JKAB Cc1cccc(C)c1OCCCCn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 8606465 YXUVFURIYPKIJK-QFIPXVFZSA-N 471.576 6.172 0 40 JKAB Cc1ccc(N2C(=O)N(Cc3cccc(Br)c3)c3ccccc3S2(=O)=O)cc1F 8757098 BWNJKOYCDLMEEZ-UHFFFAOYSA-N 475.339 5.232 0 40 JKAB COc1ccccc1[C@H]1CN2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789736 ZOPAOPCQENCOED-HRFSGMKKSA-N 471.944 5.659 0 40 JKAB biogenic CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)COc2ccc(Cl)cc2)cc1 8877578 AADVMRCPPYBNHD-VWLOTQADSA-N 496.003 5.503 0 40 JKAB COc1cc(NC(=O)c2cc(Br)cc(Br)c2OC)c(OC)cc1Cl 8900595 QRYDANRGAKDBQK-UHFFFAOYSA-N 479.552 5.143 0 40 JKAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)CC23CC4CC(CC(C4)C2)C3)CC1 8904268 XPLRTMHBYPSRBD-UHFFFAOYSA-N 458.046 5.190 0 40 JKAB Cc1coc2cc3oc(=O)c(CC(=O)NCCC4CCN(Cc5ccccc5)CC4)c(C)c3cc12 8992128 RYNMSQWEMJUDNX-UHFFFAOYSA-N 472.585 5.117 0 40 JKAB CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S[C@H]2CCCCCCCCCC[C@@H]12 9019799 HFPAUUCYIJVGCL-PKTZIBPZSA-N 471.707 7.135 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@H](C)C(=O)NCCC(C)C)cc1 9095130 VBJVREAOCSMOMA-PBBNMVCDSA-N 479.624 6.239 0 40 JKAB CN(C)c1ccc([C@H]2CC(c3ccccc3)=C[C@](O)(c3ccccc3)[C@@H]2C(=O)c2ccccc2)cc1 9185683 AGKGTKLNZNOLMA-DNNYKULVSA-N 473.616 6.710 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3O)nc2c1 9192684 UTKUWLGXWXHANO-UHFFFAOYSA-N 475.614 5.928 0 40 JKAB COc1ccc(CNC(=O)Cc2c(C)c3cc4c(-c5ccc(Cl)cc5)coc4cc3oc2=O)cc1 9199276 ZAEOZRUGEACMOJ-UHFFFAOYSA-N 487.939 6.036 0 40 JKAB COc1cccc(N2CCN(C(=O)c3oc4ccccc4c3CSc3nc(C)cs3)CC2)c1 9205659 WNOREIGBGFMBOA-UHFFFAOYSA-N 479.627 5.461 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3c(c2=O)[C@H]2CCCC[C@@H]2S3)cc1 9232028 MDQNHXXLKACCRQ-UNMCSNQZSA-N 491.682 5.966 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(C)c2)cc1 9237038 ZJXNKMBFPTWERX-DHIUTWEWSA-N 471.586 5.050 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(COc5ccccc5C)nc4c32)cc1OC 9304687 AICVDNNVNFHTPT-VWLOTQADSA-N 496.523 5.020 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2cccc(OC)c2)cc1 9309190 MSZCQHWPAUJBJY-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1 9337048 YEDSDYBHYVDUDX-UHFFFAOYSA-N 456.571 5.092 0 40 JKAB CCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1c(C)cccc1CC 9390970 CWURLQGBWNMIIU-UHFFFAOYSA-N 452.668 5.473 0 40 JKAB CCCCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)cc1 9394776 NHJNHUOWIPZBMN-UHFFFAOYSA-N 485.653 6.145 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)CCCCCNC(=O)OCc3ccccc3)c(Cl)cc12 9423979 GQXFSTDAOBPQGH-UHFFFAOYSA-N 499.991 6.181 0 40 JKAB CC(C)NC(=O)CSc1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 9441929 RKIAYZUBFFFKTN-UHFFFAOYSA-N 479.568 5.565 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(-c4nccs4)cc3)cc2)cc1 9467595 YLTZAOVKFXLEDM-UHFFFAOYSA-N 463.584 5.196 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccccc2)o1)N1CCC(C(=O)N2CCCCCC2)CC1 9481825 JBZNGKXYFQNZSC-UHFFFAOYSA-N 457.574 5.263 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)CSC(c3ccccc3)c3ccccc3)n2)cc1 9494431 BDSDMQZWAZVMPI-UHFFFAOYSA-N 487.650 5.908 0 40 JKAB Cc1cc(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(Br)c(C)c3C)c2c1 9499179 YIRCDDOCFDYCHI-UHFFFAOYSA-N 493.832 7.804 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(OCc4ccccc4)cc3)n2C)cc1 9587377 ZMMNOYCYWBKIHA-SFHVURJKSA-N 474.586 5.189 0 40 JKAB COc1ccc2c(c1)c(CC(=O)N[C@H](C)c1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 9671420 ZMMJSHZDNHFVBN-MRXNPFEDSA-N 461.949 5.115 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1c1ccccc1 9720697 ZAFKDUVIXRKGOG-STZFKDTASA-N 466.356 6.269 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3ccccc3F)nc3c(oc4ccccc43)c2=O)c1 9749701 YDVZQMSLDOODHF-UHFFFAOYSA-N 489.528 5.070 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc(N3CCCCC3)n2-c2ccccc2)cs1 9789221 DDWIXPZHLJQGPD-UHFFFAOYSA-N 490.658 5.691 0 40 JKAB CC(=O)c1ccccc1NC(=O)[C@H](C)Sc1nnc(COc2ccccc2Cl)n1C1CC1 9869518 GGHHCVYEUOFIFZ-HNNXBMFYSA-N 470.982 5.167 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1nnc(-c2ccccc2)o1 9951480 SVMDXNYTHZHPOO-OAHLLOKOSA-N 451.983 6.617 0 40 JKAB C[C@H](C(=O)c1ccc(Cl)cc1)[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 10059223 RCWLIGLKJBNXAH-WRHNGFHOSA-N 455.941 5.747 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2F)s1)N1N=C(c2cccs2)C[C@H]1c1ccco1 10316251 VSUXLSCCRFNNMS-INIZCTEOSA-N 485.591 5.545 0 40 JKAB CCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 12193215 QUXRQPPQOGBFMF-PDDLMNHVSA-N 486.612 6.905 0 40 JKAB CCOc1ccccc1-c1nc(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cs1 12527833 AEDORLZWBWCWGT-UHFFFAOYSA-N 475.536 6.009 0 40 JKAB CC[C@@H]1CCc2sc(C(=O)OCc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)cc2C1 12546811 NELAEGNKDJKUMM-QGZVFWFLSA-N 478.618 5.024 0 40 JKAB C[C@H]1CCN(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)c2ccccc2S1 12758924 XFKNVJZYJOJFCS-SFHVURJKSA-N 476.627 5.596 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCc1ncc(-c2ccc(Cl)cc2)o1 12882553 WELFOYNXIYKBLG-UHFFFAOYSA-N 490.785 5.096 0 40 JKAB Cc1ncc(-c2ccc(NC(=O)c3cnn(-c4cccc(C(F)(F)F)c4)c3C(F)(F)F)cc2)o1 13006724 BNABJDOGGPTRTD-UHFFFAOYSA-N 480.368 6.126 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 13063693 DMNMZNGVMOIVSS-AREMUKBSSA-N 470.621 5.021 0 40 JKAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(-c2ccccc2)cc1 13101712 AHIHIFQUZZRCPY-UHFFFAOYSA-N 468.475 5.410 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N2[C@@H](C)CCC[C@H]2C)nc2sc3c(c2c1=O)CCCC3 13134744 UPTXYBUYJRPYIV-CALCHBBNSA-N 497.686 5.216 0 40 JKAB O=C(COC(=O)CSc1ccc(Cl)cc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 13145376 VWDXNYJONLVYDM-UHFFFAOYSA-N 474.365 5.498 0 40 JKAB Cc1ccc(C)c(CN(C(=O)c2cnsn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 13494365 UUSGRBBAURWUEZ-DEOSSOPVSA-N 480.609 5.127 0 40 JKAB CCOCCCN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1Cl 13497167 CREIRRFYFSQKHY-JOCHJYFZSA-N 463.043 5.461 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)c1 13497939 LBJYFAFUSZJXKV-AREMUKBSSA-N 480.605 5.267 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499308 PHYANLDWQYOMGA-NDEPHWFRSA-N 492.627 5.415 0 40 JKAB Cc1cccc2cc(CN(CCc3ccccc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 13500273 VJEVKQIVAXSKOD-RUZDIDTESA-N 472.637 5.020 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500994 CEUVPVPDKSGIQX-HHHXNRCGSA-N 498.675 5.833 0 40 JKAB O=c1c2c(nc(SCc3ccc(Cl)cc3)n1Cc1ccco1)-c1ccccc1CC21CCCC1 13554684 NAYJEZGCZULQJH-UHFFFAOYSA-N 489.040 6.865 0 40 JKAB Clc1cccc(-c2cc3nc4c(c(NC5CCN(Cc6ccccc6)CC5)n3n2)CCC4)c1 13562662 IWLHTGAYUDQZMG-UHFFFAOYSA-N 458.009 5.615 0 40 JKAB CC[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712328 YAMTWUJUJUGJGF-HSZRJFAPSA-N 472.994 5.102 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)c(Cl)c4)cc3n2)c(C)c1 14272784 XJYMMIVGWLKAEN-UHFFFAOYSA-N 461.997 6.098 0 40 JKAB COc1c(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc2ccccc2c1Br 14273154 HTPCRIQOEKFYLC-UHFFFAOYSA-N 459.771 6.117 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3n2)c(C)c1 14278574 LTUFSXZKIOKARH-LFIBNONCSA-N 481.644 6.659 0 40 JKAB Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(F)cc1Cl 15911204 UIMIZTIAAQCPPF-UHFFFAOYSA-N 460.893 5.414 0 40 JKAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccc(Cl)cc4)cc2)N3)C1 15947259 STTCEFVROHXJET-OAQYLSRUSA-N 467.978 5.428 0 40 JKAB Cc1c(C)c2ccc(OCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4[C@@H]3c3ccc(Cl)cc3)cc2oc1=O 15954035 RQAOWPXMYCUDAF-KHGZIGHDSA-N 496.003 5.337 0 40 JKAB biogenic CCCCc1cc(=O)oc2cc(OC(=O)[C@H](NC(=O)OCc3ccccc3)C(C)C)c(Cl)cc12 16042766 HRPSSUHBVNKVQY-XMMPIXPASA-N 485.964 5.645 0 40 JKAB biogenic CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(Oc2ccccc2)c1 16750357 WBOHROSVYPWLIQ-AREMUKBSSA-N 469.537 5.946 0 40 JKAB Cc1cc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)ccc1Cl 16903273 OYESZBQPYOSCPT-GHTZIAJQSA-N 493.966 5.098 0 40 JKAB Cc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)n2)cc1 17042594 INFQVWRTZXSVIX-UHFFFAOYSA-N 463.585 5.466 0 40 JKAB COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 17086255 VINKIQXGPGDROV-HHHXNRCGSA-N 495.583 5.410 0 40 JKAB CCN(CC)C(=S)S[C@@H]1C(=O)c2cc(Br)ccc2O[C@@H]1c1ccccc1 19202396 ZNYNAFPXZUUXLD-RTBURBONSA-N 450.423 5.494 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](CC)Oc3ccc(C)c(C)c3)cc2)cc1 20329579 LCHMBJRLMWIRHJ-RUZDIDTESA-N 482.602 5.299 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccccc1 20459492 PDOYTTWFDGFXHI-AREMUKBSSA-N 456.567 5.315 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@@H](CC)c1ccccc1)S(=O)(=O)c1ccc(SC)cc1 20460589 PPMAWBQUAOVZRA-QHCPKHFHSA-N 498.670 5.270 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCCSc3ccccc3)cc2)c(Cl)c1 20489689 QKOKJOXEHCKCLJ-UHFFFAOYSA-N 455.963 5.940 0 40 JKAB CCC(CC)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(C)cc3)nc2s1 20583023 HTCLWIANHDQYBL-UHFFFAOYSA-N 478.643 5.908 0 40 JKAB O=C1C[C@@H](c2ccc(Cl)cc2)Cc2nc3nc(SCc4ccccc4Cl)nn3cc21 20632536 OLZDWZIYJZNPQW-HNNXBMFYSA-N 455.370 5.636 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)cc1 20894945 DUDLNWHTZNBSTQ-UHFFFAOYSA-N 477.611 5.987 0 40 JKAB CCCSC1=NC2(CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)N=C1c1ccccc1 20981900 DUSILQQWHSWXSA-UHFFFAOYSA-N 480.030 5.005 0 40 JKAB Fc1ccccc1COc1ccc(Br)cc1CNn1c(-c2ccccc2)n[nH]c1=S 22110131 ZNTFGKGDEFKLDD-UHFFFAOYSA-N 485.382 5.832 0 40 JKAB CC[C@H](NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431689 BJOUSGXAPDPZTQ-QFIPXVFZSA-N 487.021 5.120 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(-c4cc5ccccc5oc4=O)c3)o2)cc1Cl 22738991 OSPQGFKEZBUGSO-WYMLVPIESA-N 481.935 7.334 0 40 JKAB c1csc(-c2nnc(SCc3nnc(-c4cc5c(s4)CCCC5)o3)n2C[C@@H]2CCCO2)c1 23989420 XTGZSCIXCKQNKH-HNNXBMFYSA-N 485.660 5.468 0 40 JKAB Cc1cccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(COc5ccccc5)nn24)CCCC3)c1 27525345 IOQHWBZKKFIHDI-UHFFFAOYSA-N 492.648 6.814 0 40 JKAB Cc1ccc(C(=O)Nc2sc(-c3cnn(-c4ccccc4)c3N)nc2-c2ccccc2)cc1 27562550 JPXGOMRRDNIXLT-UHFFFAOYSA-N 451.555 5.806 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4ccc(C)cc4nc3Sc3ccccc3)C(=O)O2)cc1 27572927 RSADZQPANVFGJR-LFVJCYFKSA-N 452.535 6.048 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccncc2)c1 28047419 BTGCNIVFZWHPRG-UHFFFAOYSA-N 465.966 5.031 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12 28646787 USKHPXDINNUECK-UHFFFAOYSA-N 477.977 5.099 0 40 JKAB CCCCOc1cccc(C(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1 32115143 QCUBXSNWTMDVPU-UHFFFAOYSA-N 456.876 6.858 0 40 JKAB COc1cccc([C@H]2CC(c3c(C)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2C(C)=O)c1 32709505 ONBLKKRGVIDUJA-AREMUKBSSA-N 469.972 6.570 0 40 JKAB CC(=O)Nc1cc(-c2csc(C)n2)ccc1OCC(=O)Nc1ccc(Oc2ccc(C)cc2)cc1 32828810 NOSFWWARRDSSLZ-UHFFFAOYSA-N 487.581 6.195 0 40 JKAB Cc1c(Cl)cccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1 33026610 MJFSAULCIUCLDL-UHFFFAOYSA-N 450.951 5.593 0 40 JKAB CCCc1c(C(=O)Nc2ccccc2OC)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026820 NVXWPMHOIMDYQY-UHFFFAOYSA-N 453.502 5.289 0 40 JKAB CCOc1cc(-c2ccccc2)nc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc12 33129195 ZGKFXZGDQOUQDR-UHFFFAOYSA-N 451.448 6.963 0 40 JKAB CCOc1cccc(N2C(=O)N=C(O)/C(=C\c3cc(Cl)c(O[C@H](C)CC)c(OC)c3)C2=O)c1 34839155 MOHZUZLXQDMMHI-YFEUJDIGSA-N 472.925 5.431 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=S)c(OC)c1 35039771 GFOUOBCTHZHTEU-JAIQZWGSSA-N 492.405 6.676 0 40 JKAB Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)c3)nc2c1 35154360 DSHQYYKPVLVGCN-UHFFFAOYSA-N 456.929 7.586 0 40 JKAB CCc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(Cl)cc3)n2)cc1 38651884 DMGAQYWVEAFQFY-UHFFFAOYSA-N 459.980 5.506 0 40 JKAB COc1ccc2nc(N(CCCn3ccnc3)C(=O)COc3ccc4ccccc4c3)sc2c1 38847817 RLWKMRRWSCVATJ-UHFFFAOYSA-N 472.570 5.157 0 40 JKAB O=C(Nc1nnc(-c2ccccc2)o1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 39762305 RFDGESMWEXAGOP-UHFFFAOYSA-N 453.285 5.548 0 40 JKAB CCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(F)cc45)ccc32)c1-c1ccc(F)cc1 40396806 VYHRFOVAMFDOST-UHFFFAOYSA-N 469.495 5.276 0 40 JKAB COc1ccc(CCN2C(=O)c3c(oc4ccccc4c3=O)[C@H]2c2ccc(Cl)cc2)cc1OC 41105008 KLXRXHHMKSNDIF-XMMPIXPASA-N 475.928 5.252 0 40 JKAB Cc1ccc(-c2cnc(SCc3ccc(F)cc3)n2-c2ccc(OC(F)(F)F)cc2)cc1 44088022 CZHROEOCEMUMCW-UHFFFAOYSA-N 458.480 7.178 0 40 JKAB CC(C)Oc1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 44902978 IHMPPEOETNHWRY-MHZLTWQESA-N 460.599 5.178 0 40 JKAB CCc1cc([C@H](c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 54350355 LTQQVIZLLYZEGV-NDEPHWFRSA-N 499.655 6.614 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc5nsnc5c4)ccc3Cl)nc2c1 57315680 KKHJMVDILMJCSO-UHFFFAOYSA-N 494.001 5.842 0 40 JKAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccccc2)cc1 59475413 PEVGHWKBRQYFDS-FGZHOGPDSA-N 465.471 6.844 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1 59477625 RKXUTHHVPQLPHF-OBGWFSINSA-N 456.505 6.486 0 40 JKAB O=C(Nc1ccc(Sc2ccccc2Cl)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 62580489 NLHZRCIBGASXSG-UHFFFAOYSA-N 468.981 6.121 0 40 JKAB Cc1ccc(CN2c3ccccc3-c3nc(SCc4cccc(C)c4)ncc3S2(=O)=O)cc1 67260150 NEVMRNXKYGMYCU-UHFFFAOYSA-N 473.623 5.762 0 40 JKAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3cc(F)ccc3F)c(=O)c12 67260355 FYKKVKUNHZLLPV-UHFFFAOYSA-N 470.888 5.463 0 40 JKAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(Cl)cc3F)nc3ccsc3c2=O)cc1 67689861 PWGGNHBWLJLVTC-UHFFFAOYSA-N 489.981 5.038 0 40 JKAB COc1ccc(OC)c([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c1 72332612 YFGYSEQFPCILSJ-URXFXBBRSA-N 465.347 5.709 0 40 JKAB CC(C)(C)OC(=O)N[C@H]1CCc2nc(-c3cccnc3)nc(Nc3ccc(C(F)(F)F)cc3)c2C1 72341341 NOKXKMGUSDXBSQ-SFHVURJKSA-N 485.510 5.683 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3cc(OC)ccc3OC)CC2)N=C1c1ccc(C)c(C)c1 96399291 MBYCSIHWYKTCNC-UHFFFAOYSA-N 480.634 5.299 0 40 JKAB COc1ccc(C(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)C=C(c2ccccc2)N3)cc1 101023933 NKKJJUSBWNCUDX-QFIPXVFZSA-N 457.921 5.248 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=S)Nc3ccccc3)[C@H](c3ccc(F)cc3)C2=C(O)C1 102506479 BYOKFQYSWPOARY-AREMUKBSSA-N 471.601 7.489 0 40 JKAB Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)c2)c1C 102647153 UIMWCFOZLCNVKW-NQHRYMMQSA-N 452.554 5.629 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ncnn4[C@@H](c4cccc(Br)c4)C3=C(O)C2)c(OC)c1 102680195 VWVNZEXTQBCKGB-PEBXRYMYSA-N 481.350 5.123 0 40 JKAB CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2cccc(O)c2)C(=O)[C@H]13 105366179 JZCAMJGYCFMTGT-UFKBGXFVSA-N 491.628 5.407 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 106741525 DBNWGMULWFKBCR-AQHIEDMUSA-N 497.931 6.023 0 40 JKAB Cc1ccccc1N1C(=S)N[C@H]2c3ccccc3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(Cl)cc1 106803913 CZHBMTRJFIEWMG-SLSDLSHTSA-N 463.990 5.448 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cccc(F)c1 107703344 WAOPBURRFPRRFV-UHFFFAOYSA-N 452.894 5.379 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)N1Cc1ccccc1F 214323545 WERGCAWMMQWLDM-LPYMAVHISA-N 453.922 6.295 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 222825744 PXDOJUMHLBWWEH-LJQANCHMSA-N 461.071 5.522 0 40 JKAB C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222846411 VFFREGJERXSTBC-QGZVFWFLSA-N 489.830 5.923 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 222981152 LMRQPLDGDYCWAD-OAHLLOKOSA-N 485.452 5.698 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 223365856 RYMVPVIJMGLDQO-UFHPHHKVSA-N 472.629 5.237 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1F 223366412 SJPMAIRPEWXNGQ-BKMJKUGQSA-N 476.592 5.068 0 40 JKAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223456655 OPSAIZWMHCLPNT-AREMUKBSSA-N 482.983 5.544 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)c1 223556399 SNSBRSSKSFLEQV-DHIUTWEWSA-N 490.972 5.261 0 40 JKAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223701066 RICIQBSCLNFWAK-RTWAWAEBSA-N 474.007 5.015 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(Cl)ccc2C)o1 223739681 ONHBOISBXKFVNB-PKTZIBPZSA-N 469.994 5.229 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1 223758709 VMDCLMNTCVRMDJ-AJTFRIOCSA-N 476.592 5.068 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 223760580 SDLRNGBRJPTJTD-AMGIVPHBSA-N 490.619 5.376 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 223855592 XZTKKBMEALAZBW-IBGZPJMESA-N 464.993 5.348 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1ccc(N2CCc3ccccc3C2)nc1 223993802 PBBIIHOXLUEZDK-UHFFFAOYSA-N 456.659 5.833 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1C1CCCCC1 224010360 DSGMFJHKWQEQQR-CLJLJLNGSA-N 474.630 5.911 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224071875 XILVKDSOIFRRNP-DEOSSOPVSA-N 475.098 5.979 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c1 224376764 RIJKEBHAENIUAW-SFHVURJKSA-N 465.421 5.179 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)c1 224387392 XMFJHQXMRXXUFA-RRPNLBNLSA-N 497.620 6.429 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 224436313 BMNWUHBAGJEZRU-OAQYLSRUSA-N 465.421 5.439 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2C(C)C)[C@H](C)C(=O)NC2CCCCC2)cc1 224757204 YHQAIWWKKDDPHP-JOCHJYFZSA-N 450.623 5.363 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224782409 FPCURVPGMQSOKL-NDEPHWFRSA-N 484.640 5.381 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 224838787 JBPKVXNQOFJALS-JOCHJYFZSA-N 465.421 5.124 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 224910535 KSIOAYWGUPQZFK-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)c1c(Cl)cccc1Cl 224931384 WSJCBWJXWWKZAK-UHFFFAOYSA-N 469.434 5.270 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 224934778 SMNWABRGGJLABG-SFHVURJKSA-N 465.421 5.404 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224950136 FFZYYBZCOORYQD-NRFANRHFSA-N 450.623 5.056 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 225173462 GHYZIYDKUDUWIC-IBGZPJMESA-N 491.072 6.218 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 225181364 IFJFYXVGOWBSEX-VWLOTQADSA-N 487.109 6.220 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 225282997 OBQPANOEFILYIF-JOCHJYFZSA-N 481.489 6.118 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)cc(C)c1 225480209 FPNYRKCLTZQUGU-MUUNZHRXSA-N 490.619 5.378 0 40 JKAB CCOc1ccc(CNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OCC 225528988 VQZKTSQLFQRLIK-UHFFFAOYSA-N 490.669 6.499 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 225547966 VEFJZYYQTPAKSD-FUFSCUOVSA-N 470.657 6.239 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225640982 WNMQZFIXSMNZTH-VFNWGFHPSA-N 469.840 5.911 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2nc(-c3ccc(-c4ccccc4)cc3)no2)CC1 225832930 NRGFCBUPPKRWFF-UHFFFAOYSA-N 487.003 5.647 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3cc(C)cc(C)c3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 225857054 SDMNVMYWCHUFGB-UHFFFAOYSA-N 494.638 5.994 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2c(C)cc(C)cc2nc1O)C[C@H]1CCCO1 253500585 XPVPEIPACYUJPX-RCZVLFRGSA-N 478.641 5.181 0 40 JKAB CCOc1cc([C@@H]2Nc3ccc4ccccc4c3[C@H]3CC(C)(C)CC(=O)[C@@H]32)cc(Br)c1O 253564276 GIGWQKKNWZZHDR-XYHYBEPMSA-N 494.429 6.962 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(C(C)(C)C)ccc2OCC(=O)O)C1 257204569 AVGACZVMAKAGPB-PPJWLVRDSA-N 473.997 5.589 0 40 JKAB Cc1onc(C(C)C)c1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257272639 NDFRLNINSFZCMW-ZCYQVOJMSA-N 489.616 5.065 0 40 JKAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)c3nccc4ccccc34)C[C@H]21 257312473 UOCGTDKSXFOBMO-ACVDBWASSA-N 486.568 5.003 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(F)c3)N[C@H]2c2ccc(Cl)c(F)c2)n1 257327315 XAXNXSRMWFIQDE-HSQYWUDLSA-N 458.940 5.395 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 408546219 CWVGBPGBTWJIND-UHFFFAOYSA-N 487.065 5.521 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1OC 408562657 DXJKTQCCDCNQBE-IBGZPJMESA-N 478.614 5.104 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)cc2)cc1 408576460 VGFOOSMFCBCWBR-QFIPXVFZSA-N 460.599 5.448 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Cl)ccc1OCc1cccc(Cl)c1 408610303 OUPJDFCQLSRMLE-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3CC)c(Cl)c2)cc1 408626217 VAHMCOSFJBPTSZ-UHFFFAOYSA-N 488.993 5.119 0 40 JKAB CCOc1cc(/C=C(\Sc2n[nH]c(CC)n2)C(=O)O)ccc1OCc1ccc(Cl)cc1 408631232 GPHAFLIBPMARGF-UNOMPAQXSA-N 459.955 5.216 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccn2-c2ccc(Cl)cc2)C(=O)O)o1 408633477 NGUMWUINTLLPCZ-UNOMPAQXSA-N 488.352 6.061 0 40 JKAB COc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 408635564 DXVDDUWJXYLMQW-UHFFFAOYSA-N 464.465 5.076 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 408644679 HVRGRIGOCQDYKA-UHFFFAOYSA-N 499.781 6.966 0 40 JKAB COc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1 408647014 RAIRRGFPMRFUMV-UHFFFAOYSA-N 458.297 5.029 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cc(Cl)ccc3C)cc2)cc1 408668542 UPPHXARTHNWZSK-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB CCOC(=O)c1ccc(NC(=O)C(=O)c2c(-c3ccc(OCC)cc3)cc3ccccn23)cc1 408674793 CPJHFXLFNXJJPB-UHFFFAOYSA-N 456.498 5.003 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 408675601 JLCZOAIWVGVQRN-UHFFFAOYSA-N 487.987 5.108 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2cccc(Cl)c2)c1 408699810 WJECMBYMWSBKPS-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704640 QTUYUYHTBCBXAZ-HSZRJFAPSA-N 491.827 6.673 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(=O)c1cccc(C)c1 408761618 HGXPXFKNVJEKAD-BKUYFWCQSA-N 461.901 5.611 0 40 JKAB O=c1/c(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)sc2nc3ccccc3n12 408903128 PQAXNYPLKFBRFS-YUMHPJSZSA-N 457.558 5.613 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4ccccn4)cc3s2)c(C)c1 408978944 BAHNMYQRZJPGSJ-UHFFFAOYSA-N 494.667 5.770 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C(=O)N1c1ccccc1 409010384 KFVNNUZXDUNVAT-UDWIEESQSA-N 457.288 5.809 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3CC)n(-c3ccc(F)cc3)c(=O)c2c1C 409111146 BAVAFRPKFZHIOA-UHFFFAOYSA-N 495.645 6.140 0 40 JKAB Cc1ccc(C)c(NCc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)c1 409112421 CPBYQXVOFTXSJV-UHFFFAOYSA-N 465.218 7.564 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1CCCc1ccccc1 409136728 UVCPFIFPSJVWGM-YZSQISJMSA-N 487.024 7.012 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409137937 XIZWGHYNKZGTQL-KWKXUMAYSA-N 463.408 7.542 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(Cn3nnc4ccccc43)cc2)c2ccccc2)cc1 409181305 ASRWXCCLWCLQQY-NDEPHWFRSA-N 461.521 5.569 0 40 JKAB CC(=O)Oc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 409182175 IXJLBPBXNAYMMV-UHFFFAOYSA-N 459.885 5.520 0 40 JKAB O=C(O)c1cccc(COc2ccc(/C=C3/SC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)c1 409188853 GXHINNPZZXDRCJ-FYJGNVAPSA-N 465.914 5.858 0 40 JKAB CCOc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)ccc1OCc1c(C)cc(C)cc1C 409193762 MEKTXMFPGWCRDX-UUYOSTAYSA-N 453.564 5.234 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1Cl 409244806 IZTGHCHLWDTGDJ-PVGUKEHMSA-N 474.966 5.201 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3cccc(F)c3)C2=O)cc1 409249221 SQESPMZAFXWYML-OEAKJJBVSA-N 492.528 5.088 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OCC)c2)cc1 409270895 RUULZMCCHNMQTD-UHFFFAOYSA-N 468.981 6.075 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O 409352458 CNVMRSWTJVOAST-UNOMPAQXSA-N 484.986 6.068 0 40 JKAB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409359454 JMQIVOOSVZTWKI-UHFFFAOYSA-N 471.410 5.425 0 40 JKAB CCCN1CCCCN(S(=O)(=O)c2ccccc2C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562317 OSCKPZAQLXHNJV-NOZRDPDXSA-N 484.662 5.022 0 40 JKAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)c1ccc2ccccc2n1 643583677 FBFSJUFFRQYDRH-AREMUKBSSA-N 473.617 5.427 0 40 JKAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cc4c(s3)CCC4)CC2)C1=O 643587795 OFFDDDCDBGIHLC-UHFFFAOYSA-N 480.674 5.113 0 40 JKAB CCOC(=O)/C(NC(=O)OC(C)(C)C)=C(/c1ccccc1)c1ccc(OCc2ccccc2)cc1 669369978 SEZGDIZEAMXBOH-OCEACIFDSA-N 473.569 6.113 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCCc3ccccn3)cc2Cc2cccc(c2)C1 2037949491 JRVFBCYHESNRPB-UHFFFAOYSA-N 471.645 5.420 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 663960 GXVMIIVILSLTED-UHFFFAOYSA-N 494.418 5.439 0 40 JKAB CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1 678826 WGRITBXJJYUSEV-CYBMUJFWSA-N 473.392 6.055 0 40 JKAB COC(=O)c1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc2c1Cl 848613 IHLGJXLOXTUBDK-UHFFFAOYSA-N 488.853 5.416 0 40 JKAB COc1ccc(Br)cc1[C@H]1SCCN1S(=O)(=O)c1ccc2cccc3c2c1CC3 855118 LWNZAZNYWADHOS-JOCHJYFZSA-N 490.444 5.146 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O 895022 UJCMZXKQVOGXGH-UHFFFAOYSA-N 463.628 5.560 0 40 JKAB O=C(Nc1ccccc1Br)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 918718 MDKKNNOPYIXTLF-SWLSCSKDSA-N 455.234 5.151 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)C(C)(C)C)c3cc(Br)ccc3n2)cc1 993152 JDFJNXHHJSBFIB-UHFFFAOYSA-N 456.336 5.445 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C)C3 1281216 DOSDKOSKPAVQAS-MRXNPFEDSA-N 491.638 5.311 0 40 JKAB Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cc1cccs1)c1ccccc1 1331604 PYPINNCTXXDRBB-MHZLTWQESA-N 454.595 5.690 0 40 JKAB Cc1cccc(CCN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)NCc2ccccc2)c1 1371311 BOEMDVHZKGNXSM-UHFFFAOYSA-N 453.586 5.408 0 40 JKAB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCc1ccc(Cl)c(Cl)c1 1392469 HZNZYCIGLJKWHH-UHFFFAOYSA-N 455.798 5.481 0 40 JKAB Cc1cc2c(cc1C)CSC(c1ccccc1OC(=O)COc1ccc(Cl)cc1)SC2 2060421 ZAIGPOBZKGPKBG-UHFFFAOYSA-N 471.043 7.120 0 40 JKAB CCCCOC(=O)c1ccc(N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 2071820 HCNBRSLPUATLJB-HXUWFJFHSA-N 457.785 5.490 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc2c1CCCC2 2083527 ISCIQMKCVOMZGU-UHFFFAOYSA-N 456.567 6.189 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccccc5)cc4)cc3n2)cc1Cl 2126327 CTESIFRZICBRSZ-UHFFFAOYSA-N 468.944 6.310 0 40 JKAB CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1c(C)cc(C)cc1C 2184834 RZPUZNAMDVNBQN-UHFFFAOYSA-N 471.575 5.365 0 40 JKAB Cc1cc(C)c2oc(C(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)cc(=O)c2c1 2197041 QJSUHQLRLFKUFW-UHFFFAOYSA-N 486.911 6.314 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1-c1ccccc1 2223953 BFDCUNXXSKJQHA-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccco1 2225856 XIVJQXMLYZMINU-UHFFFAOYSA-N 462.575 5.100 0 40 JKAB O=c1c2c3c(sc2n2c(SCc4ccc(Cl)cc4)nnc2n1-c1ccccc1)CCCC3 2239131 XHCMMPHJIISHNB-UHFFFAOYSA-N 479.030 5.919 0 40 JKAB Brc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccs2)cc1 2254953 NEGJPVXFOOJDTG-NHCUHLMSSA-N 463.360 5.315 0 40 JKAB CC(C)CCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2396238 CZUWVKFCNZFAGA-SJHOIFEDSA-N 478.617 7.653 0 40 JKAB COc1ccc(OC)c([C@H](Nc2ccccc2)[P@@](=O)(OCC(C)C)c2ccc(N(C)C)cc2)c1 2398464 PWAITVJOGPNWHN-YJNPBZNESA-N 482.561 6.157 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2Cc2ccco2)c1 2452178 HYQSEHKGBYLIKG-UHFFFAOYSA-N 462.575 5.449 0 40 JKAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)OCC(=O)c1ccc2c(c1)-c1ccccc1C2 2625221 DLUNURIKMRFDQO-MUUNZHRXSA-N 475.544 5.545 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@H](C(C)(C)C)C2 2741730 GCKDGHJDEWRMKA-ZDUSSCGKSA-N 476.063 7.196 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1cc(Cl)c(O)c(OCC)c1)Nc1ccccc1-2 2745562 QCCWVKAVMVDJAB-NRFANRHFSA-N 472.998 6.082 0 40 JKAB CCOC(=O)c1c(NC(=O)c2sc3cccc(Cl)c3c2Cl)sc2c1CCCC2 2769010 QLBRWHHPEAYSJT-UHFFFAOYSA-N 454.400 6.577 0 40 JKAB CC(C)[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)N2C1=O 2965478 XYIWGGOWUVOSDY-GOSISDBHSA-N 494.926 5.345 0 40 JKAB Nc1ccc(-c2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)cc2)cc1 3146877 XXIQSIYMIYQLEI-UHFFFAOYSA-N 467.554 5.423 0 40 JKAB Cc1oc2cc(OCC(=O)c3ccc(OC(F)F)cc3)ccc2c(=O)c1Oc1ccc(F)cc1 3223170 GSIJLXFNIJXGDN-UHFFFAOYSA-N 470.399 5.896 0 40 JKAB O=C(Nc1cccc(Cl)c1)N(Cc1nnc2n1CCCCC2)c1cccc(C(F)(F)F)c1 3254042 ONIRZMJFHATQIM-UHFFFAOYSA-N 463.891 5.915 0 40 JKAB Cc1ccc(/N=c2\oc3cc(O)ccc3cc2-c2nc(-c3ccc(Br)cc3)cs2)cc1 3260964 RKOVMHWBHLJFEX-PNHLSOANSA-N 489.394 7.232 0 40 JKAB Cc1c(C(=O)OCCOc2cccc(Br)c2)oc2ccc(Br)cc12 3296037 NAFNADWJXDVFNI-UHFFFAOYSA-N 454.114 5.502 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccccc1Cl 3302174 TWUQGKYPXFTECM-UHFFFAOYSA-N 464.768 6.260 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCC1)Nc1ccc(Br)cc1 3302903 GJZKYYSSRNYQDQ-UHFFFAOYSA-N 475.387 5.693 0 40 JKAB COc1cc2c(cc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)oc1ccccc12 3341251 KUPDIRNRORLWEM-UHFFFAOYSA-N 455.841 6.068 0 40 JKAB O=c1c2ccccc2nc(Sc2ncnc3sc4c(c23)CCC4)n1Cc1ccc(F)cc1 3441805 QTRYRIKHNABHGB-UHFFFAOYSA-N 460.559 5.229 0 40 JKAB CCCCOc1ccc(C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1 3655440 JTTNJSYAFBJBFZ-UHFFFAOYSA-N 492.369 6.858 0 40 JKAB COc1ccccc1-n1cc(-c2ccccc2)c2c(SCc3ccccc3Cl)ncnc21 3658717 GDOSOASAWPAVOW-UHFFFAOYSA-N 457.986 7.042 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)n2-c2ccccc2)cc1Cl 6016664 UMTAEJZDMYLHPA-UHFFFAOYSA-N 490.976 5.203 0 40 JKAB CCCC(=O)Nc1ccc2nc(CCC)n(Cc3ccc(-c4ccccc4Cl)cc3)c(=O)c2c1 6510954 YXFKENOFMQCZJW-UHFFFAOYSA-N 474.004 6.456 0 40 JKAB COc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccc(C)cc3)[nH]2)c1 8594757 BRYBSCUNKIVSLO-UHFFFAOYSA-N 487.581 5.563 0 40 JKAB aggregator CCOc1ccc(C(=O)Nc2c(C(=O)Nc3ccccc3F)oc3ccccc23)cc1OCC 8603869 CYNCHLVVXCUSRV-UHFFFAOYSA-N 462.477 5.874 0 40 JKAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)oc2c1 8612268 DLBUHHPQMZNVEB-UHFFFAOYSA-N 486.593 5.532 0 40 JKAB C[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1ccccc1-c1ccccc1 8750406 OESRUBWGEDRHCQ-KRWDZBQOSA-N 458.562 6.205 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(Br)cc1F 8831310 VCSNJJSHWCTBTD-UHFFFAOYSA-N 452.132 5.030 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)cc2ccccc2c1Br 8833219 AHPPIHOOVDBDSZ-UHFFFAOYSA-N 484.202 6.045 0 40 JKAB COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)c1 8835316 VLADMVYFVOBSTE-UHFFFAOYSA-N 475.570 5.762 0 40 JKAB O=C(Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12)c1cc(-c2cc(Cl)ccc2O)[nH]n1 8845182 YKNQYHWIDJMXGG-UHFFFAOYSA-N 475.863 5.804 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@@H](C)n1cnc2sc(C)c(-c3ccc(Cl)cc3)c2c1=O 8894944 TVTKBBAKYWQAKA-OAHLLOKOSA-N 466.006 6.157 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1 8901179 MNJIDGADEWPCHQ-FMIVXFBMSA-N 476.326 5.883 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccc2c(c1)CCCC2 9056270 ADQQBXIGKSDGSS-GOSISDBHSA-N 487.604 5.317 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1S(=O)(=O)N1CCCCC1 9063799 VKCFQWXHBNSSHT-UHFFFAOYSA-N 482.627 5.273 0 40 JKAB CCOC(=O)C1(C(C)=O)C[C@H](C(=O)c2ccccc2)C(c2ccccc2)[C@@H](C(=O)c2ccccc2)C1 9090708 OIVHDHPDELZIRH-OCYYLPOSSA-N 482.576 5.701 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(OC)c(OC)c3)oc3ccc(Cl)cc3c2=O)cc1 9128701 QFORBGNUFNBAPE-UHFFFAOYSA-N 465.889 5.392 0 40 JKAB O=C(CSc1nc2c(c(=O)n1-c1cccc(Cl)c1)[C@@H]1CCCC[C@@H]1S2)NCc1ccccc1 9232052 WUMXWDAVDWTBJU-UXHICEINSA-N 498.073 5.426 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cc4ccccc4)cc3)s2)cc1 9364175 ISXVOKFOLMFBAO-UHFFFAOYSA-N 474.611 5.420 0 40 JKAB Cc1cccc(Cn2cc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc32)c1 9391742 PSQKUYZOJUFHRS-UHFFFAOYSA-N 488.962 7.401 0 40 JKAB Cc1ccc(Cl)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 9425264 AHOCDCVKCMWULI-UHFFFAOYSA-N 459.358 5.789 0 40 JKAB Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4cccnc4)nc13)O2 9580597 SWIRHQGIQSZDDE-OAQYLSRUSA-N 492.930 5.015 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CSc3nnc([C@@H]4COc5ccccc5O4)o3)cc2)cc1 9593656 KJOCBUWUTXWVFG-QFIPXVFZSA-N 475.526 5.414 0 40 JKAB Cc1cc(O)c([C@H](c2ccc(N(C)C)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=O)o1 9595379 HQIDMHUMELDAAM-XMMPIXPASA-N 463.618 6.201 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCc3nnc(-c4cccs4)o3)cc12 9646549 PTNVQJITYWEHOG-UHFFFAOYSA-N 470.963 5.576 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1 9752487 XMKMTQQOTGXUNZ-UHFFFAOYSA-N 467.978 5.950 0 40 JKAB CCOc1ccc(Nc2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3cc(OC)c(OC)cc23)cc1 9838618 WPQLFCATELDVSP-UHFFFAOYSA-N 498.988 5.881 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc(Br)c(Cl)c1)S(C)(=O)=O 10334451 CUBSVRUPIKXFLU-UHFFFAOYSA-N 494.238 5.249 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cc3ccccc3)nnc2-c2ccncc2)cc1 10730365 GHCGOSBMVPSNCE-UHFFFAOYSA-N 491.620 5.959 0 40 JKAB COc1ccc(Nc2nnc(SCC(=O)Nc3nc(-c4ccc(F)cc4)cs3)s2)cc1 10786387 RDVPEWOKTUBTOI-UHFFFAOYSA-N 473.580 5.284 0 40 JKAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccccc2F)n1CC(C)C 11019489 WLKGZGWFJFMESK-UHFFFAOYSA-N 467.035 5.596 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2ccc(Br)s2)nnc1-c1cccnc1 11160584 WZRJINTTYFGEEP-UHFFFAOYSA-N 471.405 5.437 0 40 JKAB Cc1cccc(OCCn2c([C@@H]3CC(=O)N(c4c(C)cccc4C)C3)nc3ccccc32)c1C 12062042 DPMCUOSXLCTOJA-HSZRJFAPSA-N 453.586 5.869 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@@H](c2ccc(Cl)cc2)OC3=O)sc(C)c1C 12274620 JWWCHGXKOFKCLG-FQEVSTJZSA-N 483.973 5.902 0 40 JKAB COc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)[C@@]3(C)CC3(Cl)Cl)c1)O[C@H]1CCCC[C@@H]21 12402163 WGDMZWOWVWTFKZ-GMMXXOHYSA-N 490.427 6.372 0 40 JKAB COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 12420643 YSQIUMMXCDQXNQ-PTIDKISKSA-N 498.579 5.390 0 40 JKAB biogenic,in-vitro COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)ccc2N2CCCCC2)cc1 12531844 FTDNBAPYDSAPNP-PWRODBHTSA-N 497.661 5.251 0 40 JKAB O=C1N(Cc2ccccc2)c2ccccc2[C@]12Oc1ccccc1[C@@H]1CC(c3cccs3)=NN12 12555809 RFBQLVBHOFFGNV-CUBQBAPOSA-N 463.562 5.691 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1 12618805 GDUATPVNBASCIY-XCVCLJGOSA-N 458.993 6.040 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1cc(C)nn1-c1nc2ccccc2n1Cc1ccc(F)cc1 12627492 HHBXKRMMRCIFKM-DTQAZKPQSA-N 481.531 5.378 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C)C(=O)c2ccc(F)c(F)c2)nc2ccccc2c1=O 12792858 NYNZTYUCGVZRHN-AWEZNQCLSA-N 452.482 5.036 0 40 JKAB COc1ccc(C(=O)N2CCC[C@H](C(=O)NCc3cccc(C(F)(F)F)c3)C2)c2ccccc12 12896935 CKAXWTKKOLISTQ-SFHVURJKSA-N 470.491 5.036 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13065053 OOTLNOFTGHGYMU-DEOSSOPVSA-N 462.642 5.533 0 40 JKAB COc1cccc(N(CC(=O)Nc2ccc(Br)c(C)c2)c2nc3ccccc3s2)c1 13134155 YOCZYWNQTTZQPZ-UHFFFAOYSA-N 482.403 6.153 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)c1 13499988 OQDKZNDKQZLOGF-UHFFFAOYSA-N 453.593 5.013 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500976 DQUXBSIBLYWJKW-RUZDIDTESA-N 486.664 5.554 0 40 JKAB CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3C[C@@H](C)C[C@@H](C)C3)c2cc1OC 13660119 QKFBFCBMHAUXAE-CALCHBBNSA-N 451.567 5.204 0 40 JKAB O=C(Nc1nc2ccccc2s1)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 13724230 WBWBKMPXAHSSRN-UHFFFAOYSA-N 484.559 5.098 0 40 JKAB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 13776390 WYSNQLAPGDPWBR-PVHODMMVSA-N 486.568 5.234 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2Cl)c(C)c1 14154471 WSZLHKIKGMIKQP-UHFFFAOYSA-N 450.894 5.288 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1cccc2c(Cl)cccc12 14274607 ILQSOTPMJXPOJZ-UHFFFAOYSA-N 474.010 6.897 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)c(F)c1F 14275412 WZCWODGPOPPCJQ-UHFFFAOYSA-N 488.466 5.230 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)c1 14275443 FLMCHHURZLSEOX-UHFFFAOYSA-N 479.005 6.045 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1OC 14275886 XCOFYZHNALWEBW-UHFFFAOYSA-N 497.580 5.026 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)o1 15231343 FLXFRBNCRMKQDR-JMIUGGIZSA-N 471.893 5.982 0 40 JKAB O=C(N(CCc1ccc(Cl)cc1)C(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 15321313 YNJFQHJKVYWGKK-UHFFFAOYSA-N 480.092 6.671 0 40 JKAB O=C(COc1ccccc1F)N1N=C2/C(=C/c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 15906571 YHXRHIJYBLKGKK-OCIKORQNSA-N 452.576 6.151 0 40 JKAB O=C(CSc1nc2c(c(-c3ccc(Cl)cc3)n1)CCCC2)N1CCCc2ccccc21 16524743 VPJLPUTVLWYBIL-UHFFFAOYSA-N 450.007 5.747 0 40 JKAB CCOc1cc(CNCCc2ccccc2F)cc(Cl)c1OCc1ccc(Cl)cc1Cl 16688583 GRMWYYGAFHXKPR-UHFFFAOYSA-N 482.810 7.096 0 40 JKAB CCOc1ccc(/N=c2\scc(-c3ccc(Br)cc3)n2-c2ccc(OCC)cc2)cc1 16739994 YRNZAYKDHJNVSP-RFBIWTDZSA-N 495.442 6.998 0 40 JKAB Cc1ccc(NC(=O)Cn2nc(CSc3ccc(C)cc3)n(-c3cccc(C)c3)c2=S)cc1 16769514 CVBVQNCKUZKYNE-UHFFFAOYSA-N 474.655 6.260 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1C 22606162 VTZLWSPKFYTKDQ-VQTJNVASSA-N 497.060 5.896 0 40 JKAB O=C(NC(=S)Nc1ccc(CN2CCCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1 22741531 CZBPBZAZTNOXBX-UHFFFAOYSA-N 484.419 5.432 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc(Cl)c(OC)c(Cl)c3)cc2s1 22757778 QQMVMKISSJUMPL-UHFFFAOYSA-N 497.429 5.477 0 40 JKAB CC(C)(C)c1ccc(OCc2ccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cc2)cc1 23242812 YJWCSSJDRVZDFY-VWLOTQADSA-N 478.658 5.428 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(CNc3ccccc3C)n2-c2cc(C)ccc2C)cc1 27753251 XGUWHAUVKPJGJF-UHFFFAOYSA-N 487.629 5.544 0 40 JKAB Cc1ccccc1CSc1ncc(Br)c(C(=O)Nc2cccc3ccccc23)n1 27795528 JGNAHHMOAXGWOG-UHFFFAOYSA-N 464.388 6.245 0 40 JKAB O=C(Nc1nc(CN2CCCCC2)cs1)c1sc(-c2ccco2)nc1-c1ccccc1 29609131 SHXCLICKADGUTK-UHFFFAOYSA-N 450.589 5.765 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 30869192 AAXXALPZJKBDCD-QRWLVFNGSA-N 487.449 5.060 0 40 JKAB O=C(CCSc1nnc(-c2cccs2)n1Cc1ccccc1)NCc1ccccc1Cl 32870756 NGPQIROBEOWDFS-UHFFFAOYSA-N 469.035 5.507 0 40 JKAB CCc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)cc1 33264912 BAZWXMYAOZWSJN-UHFFFAOYSA-N 470.598 5.096 0 40 JKAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2cccs2)c1)Nc1cccc(Cl)c1 33264941 GXBIKGVEKYNCIS-UHFFFAOYSA-N 483.018 5.248 0 40 JKAB O=C(Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1sc2cc(Cl)ccc2c1Cl 33750923 KFHUXPGDUXMXGL-UHFFFAOYSA-N 489.387 7.348 0 40 JKAB COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2ccc(Cl)cc2)[C@@H]3c2ccc(OC)cc2)cc1 34902768 NNFQKXFZWNMLJS-BOQNVCJHSA-N 486.999 6.794 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 35087271 QEOFLMGAOPGZFG-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CC[C@@H](C(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 36067885 PJFSUFJGPMLFDD-IZZNHLLZSA-N 464.631 5.062 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1c(C)nn(-c3ccccc3)c1C)CC2 36446993 MNOAFPNBWSMQQW-PMERELPUSA-N 496.611 5.093 0 40 JKAB Cc1ccc(C)c(N2CCN(C(=O)c3cc(-c4sc(-c5ccc(F)cc5)nc4C)n[nH]3)CC2)c1 38486476 XGGGMDXWFPEBRC-UHFFFAOYSA-N 475.593 5.227 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccccc5F)n4ccn3n2)cc1 38486885 FJMFOWPSSBMAEH-UHFFFAOYSA-N 490.564 5.093 0 40 JKAB c1ccc(-c2cnc(CN(Cc3ccc4c(c3)OCCO4)Cc3ncc(-c4ccccc4)o3)o2)cc1 62571989 UOPRIKQTVVIBKU-UHFFFAOYSA-N 479.536 5.970 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN[C@@H](C)c1cccc2ccccc12 62734765 HHIXYLLNOLFMGL-IBGZPJMESA-N 483.568 5.399 0 40 JKAB CCCCOc1ccc(-c2cc3c4nn(Cc5ccccc5C(F)(F)F)c(=O)n4ccn3n2)cc1 67260544 IAEYNXBPUKVULU-UHFFFAOYSA-N 481.478 5.057 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)c(C)c1 67319560 DJPILYXJXUQQOL-UHFFFAOYSA-N 489.645 5.216 0 40 JKAB Cc1cc(C(=O)CSC2=N[C@@H]3SC=C(c4ccccc4)[C@@H]3C(=O)N2C)c(C)n1-c1nccs1 70503715 WJXWWJWPPAIRFR-LEWJYISDSA-N 494.667 5.025 0 40 JKAB O=C(Nc1ccc(Oc2ccnc(C(=O)O)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 89629954 IPCWVRAYBZXUMM-UHFFFAOYSA-N 451.788 5.888 0 40 JKAB in-vitro CSc1ccc(C2=C(C(=O)Nc3ccc(C)cc3C)[C@@H](C)Nc3nc4ccccc4n32)cc1 96191722 RHCVEXYIAMCUSB-GOSISDBHSA-N 454.599 6.087 0 40 JKAB COc1cc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3Cl)c(=N)c2cc1OC 100310023 WMMWASYIEYFGLR-GOHOYNSJSA-N 478.017 6.040 0 40 JKAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(-c2nnc3n2CCCCC3)cc1 102200949 OUBMARISJPHMGL-LYBIEXDWSA-N 483.454 5.734 0 40 JKAB COc1cc(OC)c([C@H]2C3=C(O)C[C@@H](c4ccc(O)cc4)CC3=Nc3onc(C)c32)cc1OC 102726587 DDIRAZDKXCUYPC-IZHWHUGBSA-N 462.502 5.322 0 40 JKAB COc1ccc(N2C(=O)/C(=C/Nc3ccc(C(F)(F)F)cc3)c3ccccc3C2=O)cc1OC 103005167 PWBZCOZDVZNPCR-XSFVSMFZSA-N 468.431 5.363 0 40 JKAB Cc1csc(C2=C(O)CN(C[C@@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@H]34)C2=N)n1 103505124 DJRKITNSJBJXKM-QPVYNBJUSA-N 463.691 6.847 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)[C@H]5OC(C)(C)O[C@H]5CC[C@]4(C)[C@H]3CC[C@@]21C 123262331 KSKCWHFYKVFCKU-KUKCXLQESA-N 460.743 7.353 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c(C)c1 222789481 FNHDCUSUZSQYAS-MHZLTWQESA-N 490.619 5.234 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 222853702 PPRLEBQESNBOCI-JOCHJYFZSA-N 481.033 5.053 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(CC)cc1Br 223129860 BILJZLFCIYJKOL-LJQANCHMSA-N 489.454 5.032 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 223371508 VHPWAWAOYJJXGA-IGKIAQTJSA-N 472.629 5.237 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(F)cc1 223422797 RAKQENBYJBHJRJ-AMGIVPHBSA-N 476.592 5.068 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)o1 223476819 AGPOZDWQUIMSEO-DNQXCXABSA-N 460.990 5.871 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 223479139 AHWURPKFSVFLPF-AMGIVPHBSA-N 493.047 5.582 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c4c(cccc24)CC3)c2cccc(C)c2)cc1 223545234 ASCWAPDRTFZVCL-UHFFFAOYSA-N 470.594 5.389 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(Cl)c1 223595170 IXDLIBXZSIMLFC-FQRUVTKNSA-N 497.466 6.091 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 223778722 SPFAMQYUXYLYDD-LOSJGSFVSA-N 476.001 6.489 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223941741 XPFRLSDRLGWEFJ-GOSISDBHSA-N 493.500 6.011 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)ccc1NC(=O)C(C)C 224086486 JFSXBZXEJPEPST-FTJBHMTQSA-N 499.640 5.604 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1Cl 224197794 TYAPJZIONPQCLW-RUZDIDTESA-N 483.439 5.702 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 224230503 XXWQTXBRLXBIGW-VWLOTQADSA-N 452.664 5.485 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 224287103 DTUIEZYVPMYCSV-AREMUKBSSA-N 463.021 5.357 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1ccc2ccccc2c1 224313318 VUYGZWJIWXSGRW-UHFFFAOYSA-N 452.337 6.987 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)OC)c3)o2)cc1 224355207 TXRGZPNHJNFMTP-FTJBHMTQSA-N 483.593 5.868 0 40 JKAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1cccc(Cl)c1 224492256 FUKJHSWMWQBMNF-UHFFFAOYSA-N 464.993 5.276 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1 224664243 YCDURYFNQSFRRR-LJQANCHMSA-N 459.055 5.439 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224668132 UOOOOUHUWJOUSI-QFIPXVFZSA-N 481.489 5.806 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224702767 PDQYAVWMRCHLHZ-NRFANRHFSA-N 469.840 5.769 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 224814072 XYLJSDITHGTTNC-INIZCTEOSA-N 453.435 5.170 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 224911311 MTUYOKZEWPTUEN-QHCPKHFHSA-N 477.070 5.161 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ncc(-c4ccc(OC)cc4)o3)ccc2s1 224914802 YQHVOPXCKUCUOA-UHFFFAOYSA-N 484.533 6.271 0 40 JKAB O=C(c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1)N1CCN(c2ccccc2)CC1 224945495 JZAVMWKAWHCCMK-UHFFFAOYSA-N 488.385 5.734 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Br)c(Cl)c2)c(I)c1 225019974 XMWWWAYPVRZUJT-UHFFFAOYSA-N 450.501 5.268 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 225037033 VEFVGQMPBXOKFZ-AREMUKBSSA-N 482.690 5.493 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 225090871 ULBBCCKQXOZMBJ-AREMUKBSSA-N 466.691 5.875 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1OC 225176719 AUIBMMWIHAFODL-SFTDATJTSA-N 473.023 5.331 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 225201201 JXYPLVNCXQQYDH-MRXNPFEDSA-N 497.886 5.528 0 40 JKAB Cc1cccc(N(CC(=O)NCc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 225241857 NAOOAXZJRFAGED-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 225272677 SPYOQRZYTXMCBR-IEBWSBKVSA-N 479.448 5.629 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225288752 RJJNBNOMZXDJRO-SANMLTNESA-N 497.466 6.092 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 225309100 CERZJCSDRHXPNI-OAQYLSRUSA-N 467.462 5.560 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 225393229 GSFZRIVBMDOIHW-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 225419865 XGIVPBVANLPKCZ-HSZRJFAPSA-N 477.070 5.555 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 225548752 ZTLNBDYKWLFIKL-RUZDIDTESA-N 481.061 5.268 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 225556537 IGZQBYKDWGQBHV-HNNXBMFYSA-N 471.425 5.308 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 225614423 NGTKWVYCNLICTM-KKSFZXQISA-N 451.394 5.094 0 40 JKAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 225697764 WVYZVXXZJDSCDK-KRWDZBQOSA-N 467.462 5.211 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 225698254 NIQUYZFKMSUASX-MBSDFSHPSA-N 495.516 6.506 0 40 JKAB COc1ccccc1OC[C@H](C)NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225787449 CRRHJNLNTRRGRF-IBGZPJMESA-N 476.642 5.978 0 40 JKAB C[C@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225965593 SYLADRBHNSQUCH-FQEVSTJZSA-N 461.635 5.424 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)Cc2ccc(Cl)cc2)c(C)c1 226043990 LCRDUYQLDNOKOJ-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB COc1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)ccc1OCc1ccc(Br)cc1 256028207 YNEAFNVEEZHCSF-UHFFFAOYSA-N 453.292 5.278 0 40 JKAB COc1ccccc1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1 257281693 OQNKZPYQQNAMDW-UHFFFAOYSA-N 485.024 5.053 0 40 JKAB COc1cc(C(=O)Nc2ccc(C)cc2)cc(I)c1OCc1ccc(C)cc1 408552140 HPBPJMREMMLCIW-UHFFFAOYSA-N 487.337 5.748 0 40 JKAB O=C1CS[C@H](c2c(OCc3ccc(F)cc3)ccc3ccccc23)N1c1ccc(Cl)cc1 408554196 CGSZXCVOSMUNDL-AREMUKBSSA-N 463.961 6.990 0 40 JKAB Cc1c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)cccc1-c1nc2ccccc2s1 408573089 LTJPUXPPQYVNPD-BMRADRMJSA-N 495.629 7.058 0 40 JKAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2c(C)cccc2C(C)C)cc1 408587728 UCHZHRLVSWTMEJ-UHFFFAOYSA-N 464.631 5.299 0 40 JKAB Fc1ccc(NCc2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)cc1Cl 408604843 FLZSSCMEWAYFKY-UHFFFAOYSA-N 460.763 8.130 0 40 JKAB CCn1c(S/C(=C\c2c(C)n(C)c3ccccc23)C(=O)O)nnc1-c1ccc(Cl)cc1 408633367 MSGRKRKXAMOFRK-MOSHPQCFSA-N 452.967 5.636 0 40 JKAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)CC2=O)c(C)c1 408639035 DVENFJYRJIIJHX-OAQYLSRUSA-N 456.586 6.385 0 40 JKAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1Cl 408674856 KKKQPTFGCQQGAQ-UHFFFAOYSA-N 488.993 5.092 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(C(F)(F)F)cc1 408675137 GSWLQUDGGSLTEP-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)cc2)c1 408686155 SCQMUVDMCNPXGI-AGTZKDDFSA-N 498.582 5.952 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(Cl)c2Cl)C1 408700955 OYKAATJFNAAAAW-INIZCTEOSA-N 485.433 5.165 0 40 JKAB O=C(/C=C/c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408906310 GFHVQAWFPYJMFP-MDWZMJQESA-N 481.788 6.100 0 40 JKAB O=C(/C=C/c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408921401 HDMMAGFHVJSALB-MDWZMJQESA-N 480.895 5.812 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc3ccccc23)N[C@H]1c1ccc(OC)cc1OC 408993240 VWGCGWTXSYAITC-VWLOTQADSA-N 476.598 5.628 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409001366 IAHZSNMKIOVJAB-WBEIEIIQSA-N 478.636 6.654 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@@H](c1ccc(OCc3ccccc3Cl)cc1)N2 409002156 YIYTWJGHSPVQCP-OWPQXHQJSA-N 481.979 7.088 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)Cc2c(Cl)cccc2Cl)cc1 409005706 KAQNCJKTMAPRRV-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(Br)c1OC 409007715 QXXVWRMVSASVRQ-AQTBWJFISA-N 462.365 5.135 0 40 JKAB CCc1ccc(N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 409028272 KVBHGWMLHUQESO-UHFFFAOYSA-N 466.647 5.122 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1 409039605 WYXABQOPMLDQTD-STZFKDTASA-N 452.938 5.663 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccc(Cl)cc2)c1 409106824 MXVXNRWCBANDTA-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21)N1CCCC1 409125435 FKYPTJQFSRTIEI-XKZIYDEJSA-N 479.989 5.154 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409132740 LPIVHBMGZHDEAU-UHFFFAOYSA-N 479.001 5.944 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1cccc2ccccc12 409143856 NSOITRSHLJCDCO-CIAFOILYSA-N 497.956 5.592 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)c(OCC)c1 409179980 RGSGPAYJUDKOPB-KEBDBYFISA-N 474.966 5.121 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OC(C)C 409192423 XJIZCQUPCUUWBM-WOJGMQOQSA-N 452.359 6.420 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(Cl)c1 409342199 APEDODMZIGUJME-UHFFFAOYSA-N 459.015 5.693 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C2=O)c1 409357028 IEFWKJFFMPSTIU-YSMPRRRNSA-N 495.604 5.981 0 40 JKAB CCOc1ccccc1-c1cc(-c2cc(C)cc(C)c2OCC(=O)O)nn1Cc1ccccc1OC 585264867 RJRRQXZIUXVTGR-UHFFFAOYSA-N 486.568 5.753 0 40 JKAB COc1cccc(C(=O)Oc2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)c2cccc(OC)c2)c1 666134 OXJGBAFHRFLTED-UHFFFAOYSA-N 457.526 5.765 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)Nc3cccc(Cl)c3)cc2c1 879302 KWCLVUZPNLJUSM-UHFFFAOYSA-N 478.017 5.979 0 40 JKAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1S[C@H](C)C(=O)Nc1ccc(C(C)=O)cc1 917295 BFTRPVGCEPOIBD-MRXNPFEDSA-N 472.014 5.194 0 40 JKAB BrC1(Br)[C@H]2CC[C@H]3[C@@H](CC[C@H]21)C3(Br)Br 995507 CBZFVWOOXISXFJ-ODANAHCNSA-N 451.822 5.025 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccc(C)cc1 1223767 VJFKICMXEVQANJ-UHFFFAOYSA-N 480.977 5.341 0 40 JKAB CCOc1ccc2cc([C@H]3CC(c4ccc(OC)c(OC)c4)=NN3C(C)=O)c(Cl)nc2c1 1288456 PTECHXMBRFRQCT-OAQYLSRUSA-N 453.926 5.002 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cc(C)ccc1C 1325944 TUMQUVXVTQCOHB-QHCPKHFHSA-N 462.663 5.137 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 1340140 WWJLYPCXPPPCNM-UHFFFAOYSA-N 499.065 5.726 0 40 JKAB CC[C@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21 1407731 UPNMJCXUQZQTCY-HSZRJFAPSA-N 473.520 5.410 0 40 JKAB Cc1ccsc1CCN1C(=O)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 1442377 VODITZRTZGESFJ-FQEVSTJZSA-N 467.978 5.119 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)cc1 1512057 KFLYHZYATXPVQX-UHFFFAOYSA-N 457.621 5.018 0 40 JKAB COc1cccc(OC)c1C(=O)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 1771727 SHROZFPOPFGLMH-UHFFFAOYSA-N 494.499 6.489 0 40 JKAB biogenic COc1ccccc1-c1c(C(F)(F)F)oc2cc(O[C@@H](C)C(=O)OC(C)C)ccc2c1=O 1904873 XPWKNJLNPSLLCE-ZDUSSCGKSA-N 450.409 5.206 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 1918423 DGRIDBWNPJZUSN-CQSZACIVSA-N 464.425 6.091 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1)c1ccccc1 2337053 LOCMQKDEULXGBU-KRWDZBQOSA-N 493.430 5.666 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1 2346244 VZPJJNDSOJSYHI-UHFFFAOYSA-N 464.978 5.539 0 40 JKAB O=c1/c(=C/c2cccc3ccccc23)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 2376823 IBULEWIIQGPLNL-LAUBZIAYSA-N 488.587 5.611 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccc(Cl)cc2)cc1 2450768 ROINHGVBYPTGKT-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc3c4c(cccc14)C(=O)N3)c1ccccc12 2480690 KOGYMWABJWEDTK-UHFFFAOYSA-N 486.505 5.201 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C)C4)cc1C 2606520 BOOZUBDVUZQREF-MRXNPFEDSA-N 489.666 5.920 0 40 JKAB Cc1ccccc1-n1c(SC(=O)c2ccc(C(C)(C)C)cc2)nnc1-c1c[nH]c2ccccc12 2662365 NYRBEYIUWPFGQX-UHFFFAOYSA-N 466.610 6.954 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)o1 2662912 XULXFLCXKWOPGI-CSKARUKUSA-N 497.338 5.338 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(OC)c4)n2)Cc2ccccc2O3)cc1 2690413 CWHYGZWCYSMJHP-UHFFFAOYSA-N 499.592 5.978 0 40 JKAB O=C(N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1ccccc1Cl 3181690 VUMVWZQXPRIYFZ-CQSZACIVSA-N 480.528 6.550 0 40 JKAB CCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(OCC)cc1)c1ccccc12 3221628 BQKANAOUEBROBK-UHFFFAOYSA-N 495.597 6.441 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cc(=O)c5ccccc5o4)cc3)sc2c1 3269451 XBFPRVWGYNHSCC-UHFFFAOYSA-N 470.506 5.174 0 40 JKAB Cc1c(C(=O)OCCOc2ccc(F)cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 3292941 LGLCSGIGORTOPY-UHFFFAOYSA-N 481.492 6.727 0 40 JKAB CCN(c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1)C(C)C 3298831 IRVNONKFJGGSCQ-UHFFFAOYSA-N 484.600 5.375 0 40 JKAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Br)s1 3318323 OHUCUKJMOMZLOQ-UHFFFAOYSA-N 467.344 5.403 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 3350103 JZONYPZGRPVFFC-LJQANCHMSA-N 452.576 5.143 0 40 JKAB Cc1cc(C(=O)COC(=O)c2cc3c(s2)CC[C@H](C)C3)c(C)n1C[C@H]1COc2ccccc2O1 3390072 QTXJPXPGTFDICK-JXFKEZNVSA-N 479.598 5.171 0 40 JKAB CCN(Cc1csc(-c2cc(Br)ccc2OC)n1)C[C@@H]1COc2ccccc2O1 3503707 AFQJRGWSBBBUDJ-QGZVFWFLSA-N 475.408 5.243 0 40 JKAB CCOc1ccc(C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1 3655413 ZLNJYDDWNATTBR-UHFFFAOYSA-N 464.315 6.077 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 3881982 MIJYXULNPSFWEK-OBAJORKRSA-N 456.711 7.234 0 40 JKAB biogenic O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1cccc(Cl)c1 8438335 VWYPSRODMDKJLM-UHFFFAOYSA-N 479.970 5.481 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)C2(C(=O)Nc3ccc(OC)cc3)CCCCC2)cc1 8694440 XQIOYDBLFDVKRA-UHFFFAOYSA-N 486.612 5.617 0 40 JKAB Cc1nc(Cc2nnc(S[C@H](C)c3nc4scc(-c5ccccc5)c4c(=O)[nH]3)o2)cs1 8825639 UCFKJPKLTGUFQM-LLVKDONJSA-N 467.601 5.244 0 40 JKAB Cc1ccc(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c1 8921064 NCTMGJALEXPYFY-RUZDIDTESA-N 464.359 5.073 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)Nc4nccs4)sc3n2)cc1 9111412 GRVPSVJBVMBTPD-UHFFFAOYSA-N 472.595 6.238 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)ccc1OCCC(C)C 9158060 UFUSGJAWYDIICY-MHZLTWQESA-N 498.579 5.988 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC 9159734 HJXSGAXHQFLDEJ-SANMLTNESA-N 484.552 5.824 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 9172315 JXVIPAKYSWLBTQ-UHFFFAOYSA-N 494.256 7.229 0 40 JKAB CCc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(C)cc2)cc1 9237134 AIKFDAGQPYXOCL-XZOQPEGZSA-N 455.587 5.214 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 9237167 BERRCEHKNGIRRN-SFTDATJTSA-N 479.968 5.444 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)c1c(ncn3nc(-c4ccncc4)nc13)O2 9267172 KBMBZUNNLALHFQ-JOCHJYFZSA-N 491.942 5.620 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc(-c2ccccc2)cc1 9280186 CUQFLLQDQAPXGF-UHFFFAOYSA-N 460.867 7.346 0 40 JKAB Cc1sc2nc(CSc3nc4scc(C5CC5)c4c(=O)n3C3CCCCC3)[nH]c(=O)c2c1C 9284314 OIIROZLHOLOTOO-UHFFFAOYSA-N 498.699 6.048 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@H]1c1ccccc1 9346021 KJNZVGRULGFWDU-DQEYMECFSA-N 452.583 6.177 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2nnc(C3CC3)n2-c2ccccc2)c2ccccc2)c1 9512538 LTEDWRBEJFMADK-HSZRJFAPSA-N 456.571 5.625 0 40 JKAB CCCN(Cc1ccc(C(=O)Nc2ccc(Cl)c(C)c2)cc1)Cc1nnc(-c2ccco2)o1 9548214 JEOKTQJGTFGRCQ-UHFFFAOYSA-N 464.953 5.956 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)n1C 9579111 VOVJPLJBJQEQCI-UHFFFAOYSA-N 456.615 5.154 0 40 JKAB COc1ccc(OCc2ccc(Cl)c(Cl)c2)c(/C=C2/N=C(c3ccccc3)OC2=O)c1 9704311 JTESTRZGKRMEMI-FYJGNVAPSA-N 454.309 5.926 0 40 JKAB O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 9840916 POHWMRXPNWFPRM-UHFFFAOYSA-N 476.000 5.864 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(OCc5ccccc5)c4)c3)nc2c1 9846193 FHAPWRQWCMDQOP-UHFFFAOYSA-N 496.994 8.103 0 40 JKAB Cc1ccc(C)c(NC(=O)CNc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)c1 9908080 LUJFFTLRGYOPHU-UHFFFAOYSA-N 475.503 5.304 0 40 JKAB CC(C)C(=O)n1nc(NCc2c(F)cccc2Cl)nc1NCc1c(F)cccc1Cl 9948694 WDSWUWFGPBEVCR-UHFFFAOYSA-N 454.308 5.384 0 40 JKAB O=c1c2sc3ccccc3c2n(Cc2cccc(F)c2)c(=O)n1-c1ccc(F)c(Cl)c1 9959735 QZMJEZCETHYHPK-UHFFFAOYSA-N 454.885 5.347 0 40 JKAB COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCc2cn3cccc(C)c3n2)cc1Cl 9964006 IZFJHZINTDBJEP-UDWIEESQSA-N 495.029 6.043 0 40 JKAB COc1ccc(C)cc1-n1nnnc1S[C@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 10021759 CVQRUTBIFMVMAC-QHCPKHFHSA-N 459.575 5.068 0 40 JKAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)c1C 10111930 GMVHWGCAVQGLRY-JOCHJYFZSA-N 478.658 5.674 0 40 JKAB CCOc1cc(C(=O)NCc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc(OCC)c1OCC 10120334 IYLDLKMWAYCLLP-UHFFFAOYSA-N 488.584 6.238 0 40 JKAB CCc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C(c2ccccc2)c2ccccc2)cc1 10245499 VPYISRMMPJGSJT-UHFFFAOYSA-N 474.560 7.018 0 40 JKAB COc1ccc(N([C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1Cl 10338778 ZSTTVOLMTVXFEO-SECBINFHSA-N 486.204 5.102 0 40 JKAB Cc1c(C)c2ccc(O[C@H](C)C(=O)N3CC[C@]4(O)CCCC[C@@H]4[C@@H]3c3ccccc3)c(C)c2oc1=O 11866929 ZPVWEGDUMYPORE-PBCBPAFVSA-N 489.612 5.380 0 40 JKAB biogenic O=C(Nc1ccc(Cl)cc1)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl 12374694 WQKOVGSIJHWVOI-UHFFFAOYSA-N 485.680 6.628 0 40 JKAB CCOc1ccccc1-c1nc(COC(=O)c2nnn(-c3ccc(Br)cc3)c2C)c(C)o1 12415645 FPPBNPPHYRBIOF-UHFFFAOYSA-N 497.349 5.057 0 40 JKAB COc1ccc(-n2c(SCc3nc(-c4ccccc4)oc3C)nc3ccccc3c2=O)cc1OC 12471677 BVLHFBZJZQRAON-UHFFFAOYSA-N 485.565 5.659 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2OC)C(=O)c2ccco2)cc1 12479527 JOWAXUCAVHNYKC-MHZLTWQESA-N 490.600 5.520 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(Cc1ccc(Cl)cc1)C(=O)C(F)(F)F 12492012 LNENRKIYXQTZTM-GOSISDBHSA-N 458.933 5.483 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCC[C@@H]2c2cccnc2)cc1OC 12521733 STQJVXZBNVRQPF-IVYUTVGYSA-N 480.568 5.328 0 40 JKAB COc1ccc(NC(=O)[C@@H](Sc2nc(C)c(C)n2C[C@@H]2CCCO2)c2ccccc2)cc1Cl 12535288 LAEBSPXFFJUQGV-REWPJTCUSA-N 486.037 5.813 0 40 JKAB CC(C)c1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 12560792 DJTLUJBFRKOOGS-UHFFFAOYSA-N 466.559 5.024 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCC(Cc5ccccc5)CC4)c23)C1 12566723 CZFJVDUVYZOTKK-HXUWFJFHSA-N 476.690 5.107 0 40 JKAB C[C@@H]1CCC[C@H](NC(=O)COc2ccc3c(=O)c(-c4ccc(F)cc4)c(C(F)(F)F)oc3c2)[C@@H]1C 12600990 KPJQEKAOTMIVQN-SXGZJXTBSA-N 491.481 5.938 0 40 JKAB CCCC(=O)Nc1cccc(NC(=S)CC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1 12856734 INSIZMKVKBAPBV-CYBMUJFWSA-N 453.391 5.898 0 40 JKAB CC(=O)O[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@](OC(C)=O)([C@H](C)OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 12874526 GPFQIFZERGQIHH-ZVGGIHECSA-N 460.611 5.134 0 40 JKAB biogenic COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C)c(C)c2)c1OC 13026057 ZNAGNCIPTCMOBU-RUZDIDTESA-N 476.573 5.361 0 40 JKAB C1=C(c2ccccc2)CCN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)C1 13075918 AWDFZOFXBDAXJQ-UHFFFAOYSA-N 474.655 5.546 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N(Cc1ccccc1)Cc1ccccc1 13112254 QQLBBDKHZJZDDG-UHFFFAOYSA-N 460.628 5.663 0 40 JKAB O=C(NC1CC1)[C@@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1)c1ccccc1 13112767 ONYZNMMTAGHGHP-NRFANRHFSA-N 499.423 6.005 0 40 JKAB COc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)cc1 13118067 LZBVOYNTEGXCMD-QGZVFWFLSA-N 495.004 5.628 0 40 JKAB c1ccc(SCc2nc(NC[C@H]3COc4ccccc4O3)c3c4c(sc3n2)CCCC4)cc1 13149694 WTAIFMIFISBPEK-KRWDZBQOSA-N 475.639 6.114 0 40 JKAB CC(C)(C)c1cc(-c2nc(-c3cccc(Cl)c3Cl)c(-c3ccccc3)[nH]2)cc(C(C)(C)C)c1O 13533985 PNDVTBORBAODHV-UHFFFAOYSA-N 493.478 9.018 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc2C)c1 13613526 CQMORLQEOMBXES-HXUWFJFHSA-N 464.631 5.893 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccccc3)sc2c1)c1ccccc1Br 13751891 GDKPLLSMOUPHPX-UHFFFAOYSA-N 455.402 6.603 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 13751899 DRCQQQVMZQACSR-FSSWDIPSSA-N 453.325 5.353 0 40 JKAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Cl)c1OCCOc1ccccc1Cl 13940485 XNFOQOHBLHGSAW-ZHZULCJRSA-N 484.335 5.804 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3oc4ccccc4c3C)n2C[C@@H]2CCCO2)cc1 14094995 OWHVTGNTWQWXSU-IBGZPJMESA-N 463.559 5.162 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nc3ccccc3o2)c1C 14272352 MZXYEYQAMXWPQM-JLHYYAGUSA-N 463.331 6.226 0 40 JKAB CSc1ccccc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 14413021 HZRVRHJKELTJDL-UHFFFAOYSA-N 454.617 5.168 0 40 JKAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)c(C)c1 14789111 IHEISLUJFUQUNJ-UHFFFAOYSA-N 464.635 5.170 0 40 JKAB COCCn1c(SCc2nc3ccccc3n2C(F)F)nc2sc3c(c2c1=O)CCCC3 14901520 IQFVPRXWXRJCEB-UHFFFAOYSA-N 476.574 5.020 0 40 JKAB COc1ccc(CN2CCN(C(=O)COc3ccc4ccccc4c3)CC2)cc1OCc1ccccc1 15413783 FFHBVZKBFZYTRV-UHFFFAOYSA-N 496.607 5.151 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 15481711 QMPLUZDFNUMBIL-HNNXBMFYSA-N 492.988 5.117 0 40 JKAB CCOC(=O)C(=CC1=C2OC(c3ccccc3)=CC(c3ccccc3)=C2CCC1)C(=O)OCC 15906286 GEHCRDUVRNPZGK-UHFFFAOYSA-N 456.538 6.002 0 40 JKAB O=C(COc1ccccc1F)N1N=C2/C(=C/c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 15906573 YHXRHIJYBLKGKK-GVEOXPPKSA-N 452.576 6.151 0 40 JKAB C[C@@H](CCc1ccccc1)N1CC(=O)N2[C@@H](CCc3ccccc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16042121 FITVVARDQARDLR-PWUSVURUSA-N 491.635 5.459 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2OCc2ccccc2)N1c1ccc(C)cc1 16292871 UJBBKCNZDWYRSD-SSEXGKCCSA-N 461.565 6.502 0 40 JKAB CCOc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc(Cl)c1OCc1ccccc1F 16688741 WHBAMKWPDAIPCV-ZBZKZAQZSA-N 472.044 7.295 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)Nc1ccccc1COC(=O)Nc1ccc(Cl)cc1Cl 19075416 DXWCYMZUQMYRTN-UHFFFAOYSA-N 499.181 7.693 0 40 JKAB Clc1ccc2c(c1)C[C@@H](N1CCN(Cc3ccccc3)CC1)c1ccc(Cl)cc1S2 19370861 XLSBPHGLPITZQG-HSZRJFAPSA-N 455.454 6.560 0 40 JKAB COc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1NC(=O)c1cc(Cl)cc(Cl)c1 19690520 ZYZJTOCYASWZLZ-UHFFFAOYSA-N 484.166 6.813 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2cc(C)ccc2C)cc1 19856432 MUEVFFOJGIOUKP-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB Cc1ccc(C(=O)c2sc(N3CCN(Cc4ccccc4)CC3)nc2-c2ccccc2)cc1 19926665 WBUOJCDMOQQOQG-UHFFFAOYSA-N 453.611 5.672 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccccc3)cc2Cl)cc1 19931502 LBKLWENYVNUYPP-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)ccc1Cl 20104560 NKLNKUYLMAZZIO-UHFFFAOYSA-N 493.368 5.223 0 40 JKAB Cc1cc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1-c1ccc(CO)o1 20143706 LZIVKZQGXZOMRJ-UHFFFAOYSA-N 451.478 5.773 0 40 JKAB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3cccc4ccccc34)cc2)CC1 20241864 NYOFNGSDAVDBRE-UHFFFAOYSA-N 451.570 5.423 0 40 JKAB FC(F)(F)c1cnc(N2CCN(c3ccc(-c4ncnn4-c4ccccc4)cc3)CC2)c(Cl)c1 20405563 GFRHNFUMXLRCRI-UHFFFAOYSA-N 484.913 5.328 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2ccc(C)c(C)c2)cc1 20457453 ZIPSZBBPSDDPJZ-UHFFFAOYSA-N 471.022 5.119 0 40 JKAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4cc(Cl)ccc4C)ccc32)cc1 20766061 GDKPWOOFBSGDOZ-UHFFFAOYSA-N 454.979 5.351 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 22513055 ZICSHHCBOIALMJ-AREMUKBSSA-N 494.657 5.938 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(C)c(Cl)c1 22579927 ZZNDQLHUNKVGDT-UHFFFAOYSA-N 468.003 6.061 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1Cl 22743633 JGUAQGFEKROGCW-UHFFFAOYSA-N 486.384 5.253 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)Cc4ccc(Cl)cc4)cc3n2)cc1 22750212 AFSSSXCNQBNSDM-UHFFFAOYSA-N 492.048 5.781 0 40 JKAB O=c1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cc(Cl)c(O)cc2o1 22917309 AALKSFICMMZWGQ-UHFFFAOYSA-N 460.961 5.059 0 40 JKAB CCCCCn1c(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs/c1=N\c1ccccc1 27019051 BOKNBSUUMKYRLE-RQZHXJHFSA-N 483.703 6.204 0 40 JKAB O=C(NC[C@@H]1CCCO1)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1 27024097 XDVVAYFUIZLOJN-FLVGQNKLSA-N 484.474 5.032 0 40 JKAB COCCCNC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCCC2 27794625 LUCGSCILXLEIIV-UHFFFAOYSA-N 463.024 5.514 0 40 JKAB O=C(NCCCc1ccccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 30857628 OTTWWMPJXVOPPB-UHFFFAOYSA-N 463.386 5.157 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 32107119 CELQVOCUABKGCV-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1 32114869 NWSIJBGRXNDAQQ-UHFFFAOYSA-N 473.888 5.562 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccc(Cl)cc4)ccc3o2)cc1C 32116760 UWVIDDDRYXAIBX-UHFFFAOYSA-N 465.962 5.657 0 40 JKAB O=C(NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc2c(c1)OCO2 32126266 YAYDXOZLDYFJJW-UHFFFAOYSA-N 488.352 5.101 0 40 JKAB Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)Nc1cccc2ccccc12 32609872 OMKWUHGPJDXTLG-UHFFFAOYSA-N 454.452 6.352 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N(Cc2ccco2)C2=CCCCC2)n1-c1ccc(F)cc1)N(C)C 32736493 ABFJFGDUJGRSGN-SFHVURJKSA-N 483.613 5.201 0 40 JKAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1ncc(Cc4ccc(Cl)cc4Cl)s1)(C3)C2 32901143 CGAFYOUJFNESNG-CBKSTNSXSA-N 478.445 5.454 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2[C@H]2CCCC[C@H]2C)c1 32954412 XNJGVVWNOJUQNS-GCJKJVERSA-N 480.634 5.753 0 40 JKAB Cc1nn(CC(C)C)c2sc(C(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)cc12 32981849 FBJDMHAHRMGLFR-MRXNPFEDSA-N 454.621 5.498 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)N(C)C2=S)cc1C 33675920 XSSFWLUXBCYMCB-PXLXIMEGSA-N 450.648 6.208 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccccc3OCc3cccc(F)c3)C2=O)o1 33731526 WLIZEHWXXZKAEX-CIAFOILYSA-N 467.474 5.021 0 40 JKAB CCN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1ccc2ccccc2c1 33732446 MFFNFQRKOGPKMP-UHFFFAOYSA-N 471.793 5.449 0 40 JKAB CC1=C[C@]2(Nc3cc(C(C)(C)C)cc(Br)c3O2)c2c(C)nn(-c3ccccc3)c2O1 40546020 ASQGSVWCJDFAHK-XMMPIXPASA-N 466.379 6.194 0 40 JKAB Cc1ccc2c(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cccc2n1 41091641 XQKPAZHRKPUYPI-XYOKQWHBSA-N 482.392 6.636 0 40 JKAB CC(C)NC(=O)CSc1ncc(-c2ccc(Br)cc2)n1-c1cccc(Cl)c1 44087447 KCAKBCINLGBLMZ-UHFFFAOYSA-N 464.816 5.572 0 40 JKAB CC[C@H](NC(=O)c1ccc(OCc2c(C)noc2C)c(OC)c1)c1nc(-c2ccccc2)c[nH]1 48302764 DLRVZJCLMARIQP-NRFANRHFSA-N 460.534 5.150 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 57369506 UMEGXLOQKJLRBW-QAPCUYQASA-N 450.589 5.322 0 40 JKAB O=C(Nc1cccc(Oc2cc([C@H]3CCCNC3)nc(-c3ccncc3)n2)c1)c1cccc(F)c1 57775121 ATTNUGICEVMYBH-FQEVSTJZSA-N 469.520 5.189 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(F)cc1 59418210 QUYZSJXNMSKIOY-WSDLNYQXSA-N 469.921 6.308 0 40 JKAB O=C(c1cnc2ccc(F)cc2c1Nc1ccc(OCc2ccccc2)cc1)N1CCSCC1 64471927 OCSXPBCSOPLAJU-UHFFFAOYSA-N 473.573 5.886 0 40 JKAB COc1ccc2nc(Cl)c([C@@H]3CC(c4ccccc4Cl)=NN3C(=O)CCC(=O)O)cc2c1 71924260 BMOQMSCPLOYABA-FQEVSTJZSA-N 472.328 5.093 0 40 JKAB COc1cc(/C=C(\Br)C(=O)Nc2ccccc2C(=O)O)ccc1OCc1ccccc1 77024555 OYRZYZCTEWSPQN-UYRXBGFRSA-N 482.330 5.347 0 40 JKAB O=c1oc2ccc(Cl)cc2c(O)c1[C@@H]1c2cc(Cl)ccc2Oc2c1c(=O)oc1ccccc21 96191559 NDCKKXYEJXSAAM-IBGZPJMESA-N 479.271 6.198 0 40 JKAB C[C@@H]1[C@H]2C3=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 100473639 JXSVIVRDWWRQRT-GPSYHJQESA-N 488.709 5.033 0 40 JKAB biogenic,in-vitro O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)N1c1ccc(Cl)cc1 102707306 IWRYMFUIBSOYMV-SDHOMARFSA-N 454.913 5.544 0 40 JKAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@H](c1ccc(Cl)cc1)N2 102756277 PDANSFPEHRKEIY-BURNTYAHSA-N 494.382 5.187 0 40 JKAB Cc1ccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1C 106979549 LXDPREFBQSAOSU-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C[C@@H]3C(=O)O[C@H](C)[C@H]3[C@@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1 141878649 ZBGXUVOIWDMMJE-QTDJLVLLSA-N 492.591 5.630 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O)N1CCCC1 205859967 YKZAAWBCNHGXPL-RGVLZGJSSA-N 491.396 5.231 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 223009567 VWQJOHHAVOLLIR-QGZVFWFLSA-N 465.421 5.321 0 40 JKAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223118145 HNCMTXRFATTZIP-XZOQPEGZSA-N 481.033 5.170 0 40 JKAB CC[C@H](NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223121151 VAVLRBWUYIGLQJ-QHCPKHFHSA-N 497.488 5.686 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 223240146 YROAMKPUNSXCIB-KRWDZBQOSA-N 451.007 5.046 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3ccc4ccccc4c3)cc2C)cc1 223607466 BYEITTBTVNMEJO-UHFFFAOYSA-N 474.582 5.066 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)cc1 223840315 MXPVHGNTFOOALT-IURUZKCNSA-N 486.568 5.402 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 223892285 NDCRNMMIFOWLQX-RUZDIDTESA-N 491.503 6.773 0 40 JKAB Fc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c1 223943988 NDMVFLFKYRFPBI-SVBPBHIXSA-N 499.615 5.025 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)c1 224172102 FERPOIHIUWRXQY-GOSISDBHSA-N 481.489 5.725 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 224251333 OVVWKAIVXUVDBA-LOSJGSFVSA-N 460.002 6.789 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 224272587 XDYMRJYIBKSVGF-XMMPIXPASA-N 457.014 5.202 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1ccc2ccccc2c1 224317486 DPECKFYODJHIDF-UHFFFAOYSA-N 482.580 5.398 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 224359996 GEMHBKWDVXNRCA-UIOOFZCWSA-N 495.677 6.783 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1ccco1 224361075 XWWBCCQJDLJGMQ-RRPNLBNLSA-N 470.642 6.442 0 40 JKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224403422 QXKNYZILOQMRBW-UHFFFAOYSA-N 462.958 5.645 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224414487 WZQHHGSPIKUUGO-ZEQRLZLVSA-N 473.529 5.664 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1ccccc1OC 224579988 UTMYWKSWQHSGLG-UHFFFAOYSA-N 459.586 5.768 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224641905 SHNHHHPHFOUZSC-HHHXNRCGSA-N 472.629 5.101 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 224785902 NQXKNXXGENBUSP-MUUNZHRXSA-N 489.059 5.972 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224814712 PZOAVMFYDWVYPF-LJAQVGFWSA-N 484.640 5.381 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 224878597 XLVSVDFBZCANKX-SFHVURJKSA-N 493.500 6.342 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1Cl 224953608 IEVVCZGLNHMKKM-BJKOFHAPSA-N 476.005 5.166 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 225147617 VQPUJCLOUZMYHE-VWLOTQADSA-N 455.042 5.837 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 225248268 LTGKPJXLYPNTCU-MUUNZHRXSA-N 472.604 5.457 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CCc3c(Cl)cccc3Cl)c2)cc1 225356276 NIXDEGLNFJFTDX-UHFFFAOYSA-N 454.397 7.093 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2)o1)Nc1ccccc1 225535754 XDRKLLGJPOBEHI-FTJBHMTQSA-N 486.572 5.482 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225613038 IFGZKWLJKYCUCJ-YCRPNKLZSA-N 469.840 5.911 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1Cl 225639482 YERJSNRHTGRVAC-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225760852 HOVFZBIBBNTMAW-HHHXNRCGSA-N 493.047 5.440 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1)c1ccc(OC)c(C)c1 225823227 CVSYMXKWFAPYLV-VWLOTQADSA-N 480.630 5.159 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NC2(c3cccc(C(F)(F)F)c3)CCCC2)c(C)c1 225864680 AVFRBFMPCGMIKP-UHFFFAOYSA-N 450.526 5.946 0 40 JKAB CC1CCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)CC1 225960241 CZDTTWAHKSTTRZ-OAQYLSRUSA-N 486.689 5.323 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 245284967 VKVKMUNLOJTFBN-YUWJWYLASA-N 488.028 5.600 0 40 JKAB O=C(NC1CCCCC1)c1cc([C@@H]2CCCN(CC(c3ccccc3)c3ccccc3)C2)no1 257220207 DKACTNMSSVTAMN-XMMPIXPASA-N 457.618 5.749 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 257286532 PLYNALUZEMKWSV-UHFFFAOYSA-N 498.029 5.654 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1 257294152 QSTUJYNPQSMBEY-NDEPHWFRSA-N 495.978 5.461 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3F)nnc2-c2ccccc2O)c(C)c1 408541819 FBBRFWVFKBLMJC-UHFFFAOYSA-N 484.503 5.405 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 408601508 KISSIPVRIJVJBJ-DJKKODMXSA-N 466.292 6.768 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)ccc1OCC(=O)Nc1ccc(Cl)cc1 408603168 BDYFEGFAXKAANY-UHFFFAOYSA-N 463.336 6.161 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)cc2C(C)C)cc(Br)c1OCC 408619584 JLZDKUSRVZQNSQ-UHFFFAOYSA-N 485.216 6.385 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1cccc2ccccc12 408625647 WPXAIAWNAMLRCH-UHFFFAOYSA-N 488.609 5.029 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 408642730 FCSJOJXZFCBJNI-BBTUJRGHSA-N 487.383 5.187 0 40 JKAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl 408650297 MGUCOBDSZNFOGP-UHFFFAOYSA-N 487.726 5.183 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cccc(C)c3)cc2)c1 408667433 QRQZLPPPWYGWMU-UHFFFAOYSA-N 474.557 5.695 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c(C)c1 408695196 NCBKKHDUHWVECS-GOSISDBHSA-N 472.994 5.472 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Br)c3)nn2-c2ccc(C)cc2C)cc1 408698393 NGZUUDGSFXAZRU-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408706208 XIIGNOYJSNMERC-QGZVFWFLSA-N 487.021 5.844 0 40 JKAB COC(=O)c1cccc(NC(=O)c2ccc(-n3c(-c4ccccc4)ccc3-c3ccccc3)cc2)c1 408732192 PCQQAYAJHVUWET-UHFFFAOYSA-N 472.544 6.850 0 40 JKAB Cc1cc(C)c(CSc2nc3ccc(NC(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)cc3s2)c(C)c1 408750343 LQOLQJDZYXPMJH-ZCVTWQBDSA-N 478.639 5.975 0 40 JKAB FC(F)(F)c1cc(-c2ccccc2)nc2c1c(-c1cccc(Br)c1)nn2-c1ccccc1 408891843 CPKDNTVSJYZKNY-UHFFFAOYSA-N 494.314 7.536 0 40 JKAB CCc1ccccc1NC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(C)cc1 409007689 YWVVHUSSQPMGGC-UHFFFAOYSA-N 474.985 5.180 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)c(Br)cc1OCc1cccc(C)c1 409083403 AIGLYYFDBYJFRB-RGVLZGJSSA-N 476.392 5.791 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)c(C)c1 409101591 PQOVLXYFVCTTAR-UHFFFAOYSA-N 480.996 6.383 0 40 JKAB CCN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)c(Br)c2)c2ccccc21 409111044 AJPYCLOGVJZPIM-JLPGSUDCSA-N 484.393 7.088 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1 409216604 JUCRDYKVSLYVKG-ULJHMMPZSA-N 494.012 6.597 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)C2=O)cc1 409273762 SGXPLFMCXICILY-QFEZKATASA-N 499.567 5.812 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2CC)cc1 409342395 BZDDBRGYMOCQEL-UHFFFAOYSA-N 484.965 5.272 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2CC)cc1 409360249 ZKDCEAHQPCWLEN-UHFFFAOYSA-N 492.432 5.079 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O 409360514 QNXKAQOBPUNWHU-OEAKJJBVSA-N 492.528 5.088 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 409375545 MJLKCFJFZPJTJJ-OAQYLSRUSA-N 488.968 5.835 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 409407233 DRGSXJOLOGODTI-UHFFFAOYSA-N 456.995 5.881 0 40 JKAB CC(C)(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccccc4)ccc3O2)cc1 585267120 IPMXBMCFXQWKFC-PMERELPUSA-N 471.597 5.647 0 40 JKAB C[C@@]1(Cc2ccccc2Cl)CCc2cc(C(=O)N(CC(=O)O)Cc3ccc(Cl)cc3)ccc2O1 585267373 LLJFVDCLEJIVDL-MHZLTWQESA-N 498.406 6.047 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(C(=O)c2ccc(Cl)c(Cl)c2)Cc2ccccc21 643588638 IWKBARASYRVTNC-UHFFFAOYSA-N 461.433 6.589 0 40 JKAB Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)Br)sc2c1CCCCC2 1772572344 VLFFBQAZZDJCHK-UHFFFAOYSA-N 457.340 5.504 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)NCCc2ccccc2)cc1 884174 VJJDVONUGOJQNH-UHFFFAOYSA-N 485.653 5.273 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(COc2ccccc2)n1-c1ccccc1 887830 BHHIZFAUQVBWNJ-FQEVSTJZSA-N 458.587 5.582 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2cccc(Cl)c2)cc1 925450 FGDFTMDDBQKWDF-UHFFFAOYSA-N 494.020 5.581 0 40 JKAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)c1ccc(Cl)cc1 990638 IWRSYZSKLFJWRN-UHFFFAOYSA-N 487.817 5.199 0 40 JKAB CCCc1nc2sc3c(SCC(=O)Nc4ccc(C)cc4)ncnc3c2c2c1CCCC2 1300770 ACFLTJPGKNZLGX-UHFFFAOYSA-N 462.644 6.110 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1cccc(OC)c1 1321406 FWTNWCBJTBPSSR-UHFFFAOYSA-N 472.493 5.412 0 40 JKAB biogenic CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC(=O)c1ccccc1OC 1323167 ZUEVDQYXWHOEJJ-UHFFFAOYSA-N 472.493 5.330 0 40 JKAB biogenic COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CSc1ncccc1-c1nc2ccccc2[nH]1 1329551 IGEHTTCDTDJSIC-QGZVFWFLSA-N 472.614 6.045 0 40 JKAB O=C(Nc1ccccc1SC[C@H]1CSc2nc3ccccc3c(=O)n21)c1cccc(Cl)c1 1406131 OAQKFDYYLOSGLO-KRWDZBQOSA-N 480.014 5.741 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(Cl)cc2Cl)N2CCOCC2)c1C 1448790 OVIJXQBNBLKJFL-HXUWFJFHSA-N 465.402 5.939 0 40 JKAB Cc1cc(Oc2coc3cc(OC(=O)c4ccc(Cl)cc4)ccc3c2=O)cc(C)c1Cl 1775175 GLMVEVOVCUHJNQ-UHFFFAOYSA-N 455.293 6.728 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)c1 2074377 GXWFNHKFTFZQHE-UHFFFAOYSA-N 498.652 6.474 0 40 JKAB CCOC(=O)c1oc2cc(OCc3c(Cl)cccc3Cl)ccc2c(=O)c1-c1ccc(OC)cc1 2107243 YUIRUXFYOXVXRQ-UHFFFAOYSA-N 499.346 6.531 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)c2sc3cccc(Cl)c3c2Cl)sc2c1CC[C@@H](C)C2 2107748 RJACNFAAOBQIID-SNVBAGLBSA-N 468.427 6.823 0 40 JKAB CCOc1ccc(-c2c(C)sc(NC(=O)c3csc4ccccc34)c2C(=O)OC)cc1 2107765 LGNVKJMMXGQVKH-UHFFFAOYSA-N 451.569 6.376 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(c2ccc(Oc3ccccc3)cc2)CO4)cc1 2123300 ORIXNAFVJVMRRI-UHFFFAOYSA-N 491.543 6.926 0 40 JKAB biogenic CSC1=NC2=NC3=C([C@H](c4ccc(F)cc4)N2N1)[C@@H](c1ccc(F)cc1)Oc1ccccc13 2251051 GBQNELYDETZFOF-XZOQPEGZSA-N 460.509 5.460 0 40 JKAB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 2294100 GAJXJMDFZVDRCY-UHFFFAOYSA-N 461.447 5.105 0 40 JKAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(Cl)cc1 2373684 HZMRYWSHYKDEHL-VVFBEHOQSA-N 456.954 6.937 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccco2)nc2ccccc12 2503187 RSWWFKCEWIPUHN-UHFFFAOYSA-N 476.539 5.004 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)NCCC1=CCCCC1 2625373 RVFSZKLLANZQNJ-GOSISDBHSA-N 452.649 5.542 0 40 JKAB COc1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1OC 2714834 OHCIHBIGTKAHDH-UHFFFAOYSA-N 450.542 5.759 0 40 JKAB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2C)cc1 2717594 MWWPTDWNRQAVEE-RUZDIDTESA-N 476.642 5.950 0 40 JKAB C[C@H]1CC[C@H]2C[C@H](C)CC[C@H]2N1C(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 2755716 MXFPPEOATZCSBR-JIYIMXKPSA-N 456.512 5.844 0 40 JKAB O=C(c1cc(-c2ccccc2)nc2ccc(Br)cc12)N1CCN(c2ccccn2)CC1 2770104 BXXDCJPPXDYSLF-UHFFFAOYSA-N 473.374 5.022 0 40 JKAB COc1cc(/C=C2/N=C(c3cccc([N+](=O)[O-])c3)OC2=O)ccc1OCc1ccc(Cl)cc1Cl 2825246 GADOYJQGFLDRRJ-AWQFTUOYSA-N 499.306 5.834 0 40 JKAB Cn1c2ccccc2c2cc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3cccc(O)c3)ccc21 2990413 OGQZEQBPCDWHCD-UQQQWYQISA-N 461.521 5.447 0 40 JKAB biogenic COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)cc4C)cc3N2)cc1OC 3012152 BZPLHFVXDYWKRO-UTKZUKDTSA-N 474.483 5.430 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 3211696 VXEVLJSBZAFSRR-ZRDDSIGQSA-N 498.298 5.609 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)Nc4ccccc4N4CCOCC4)c4ccccc4n3)ccc2c1 3215760 UGOBQSBGAUZHBM-UHFFFAOYSA-N 489.575 6.153 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)Cc4ccc(Cl)cc4Cl)cc3)sc2c1 3219375 KSDYWBIRAAODFB-UHFFFAOYSA-N 485.392 6.303 0 40 JKAB O=C(O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1c(Cl)cccc1Cl 3250032 GIPNDAFBZZHSHZ-IBGZPJMESA-N 469.151 6.837 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 3256365 GTUSMZJMKPWUGJ-QGZVFWFLSA-N 469.570 5.283 0 40 JKAB CCCCc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc2-c2ccc(C)cc2)cc1 3259706 MMACYZFWJIOJHT-UHFFFAOYSA-N 498.696 7.440 0 40 JKAB COc1ccc(-n2c(SC[C@H]3CCCCO3)nnc2-c2ccc(C(C)(C)C)cc2)cc1Cl 3293692 CHQIRJOQLRVMGT-HXUWFJFHSA-N 472.054 6.555 0 40 JKAB COc1ccc(-c2nnc(SCc3cccc(Oc4ccccc4)c3)n2-c2ccccc2)cc1 3323534 IJLFCLZZISTXAY-UHFFFAOYSA-N 465.578 7.028 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2C)c(C)c1 3346877 MUTGBXSHOFDWRP-UHFFFAOYSA-N 463.990 5.695 0 40 JKAB COc1cc(C(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 3451137 ZAAAABKAJCDSSJ-UHFFFAOYSA-N 484.474 5.325 0 40 JKAB CCOc1cc(NC(=S)NCCc2ccccc2)c(OCC)cc1NC(=O)c1cccs1 6089694 RBJDXGKKCLETBB-UHFFFAOYSA-N 469.632 5.327 0 40 JKAB COC(=O)c1c(NC(=O)CSc2nnc3c(C)cc4ccc(C)c(C)c4n23)sc2c1CCCC2 6442064 WGEJMIAMYYIIHW-UHFFFAOYSA-N 494.642 5.265 0 40 JKAB C[C@H]1CCN(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)[C@H]2CCCC[C@H]12 8444832 ANNWPYFGTIHSOE-XPIZARPCSA-N 468.523 5.555 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)OCC)n1 8612094 YEECRRUPUXXVMR-UHFFFAOYSA-N 476.023 6.098 0 40 JKAB CCOC(=O)c1sc2nc([C@@H](C)Sc3nc4ccccc4n3C(C)C)[nH]c(=O)c2c1C 8706448 BVKSOWSBIXSPLX-CYBMUJFWSA-N 456.593 5.254 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCc2c[nH]c3ccccc23)cc1 8770152 UJHLQOGSMNXCKK-PKAZHMFMSA-N 476.580 5.098 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 8812520 CQWAJAIRQCCGMH-UHFFFAOYSA-N 469.916 6.437 0 40 JKAB O=C(Nc1cccc2ccccc12)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 8843114 SSBYBMKJPIDQHJ-UHFFFAOYSA-N 492.600 6.488 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)Cc2coc3c(C)c(C)ccc23)cc1F 8869270 CUYIOXCFMHVCKG-UHFFFAOYSA-N 455.485 6.656 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c1Cl 8899959 CEGUNOAYKVPAQV-UHFFFAOYSA-N 476.747 6.484 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4cccc(Cl)c4)o2)N3)C1 8919590 LRJMSUYGPLVQBV-OYHNWAKOSA-N 455.023 7.632 0 40 JKAB COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 8952026 YCBSMEKEDOHEQI-DMWSQUSASA-N 470.738 7.178 0 40 JKAB biogenic Cc1cc(C(=O)CSc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)c(C)n1Cc1cccs1 8965925 NGQRKBXSMWSXRA-MRXNPFEDSA-N 471.579 5.852 0 40 JKAB CCC(=O)N(CC[C@H](c1ccccc1)c1ccc(OC(C)C)cc1)Cc1ccc(OC(C)C)cc1 9071415 NMBXFPRMKBZVMR-SSEXGKCCSA-N 473.657 7.222 0 40 JKAB biogenic Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCc3ccc(F)cc3Cl)c1C2 9116434 BMSPMEMTOJSTRI-UHFFFAOYSA-N 479.964 6.121 0 40 JKAB COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccc(OC)cc2)C[C@@H](c2ccccc2)N3)cc1 9185525 MTJJBLXXBUVGHT-QBQLRLMPSA-N 481.556 5.094 0 40 JKAB c1ccc(-c2cn3nc(-c4nn5cc(-c6ccccc6)c6c5n4CCCC6)n4c3c2CCCC4)cc1 9216053 GGOMCKXGLLDBQA-UHFFFAOYSA-N 472.596 6.259 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(Cl)c2C)cc1 9238051 POHCRIZQFUUEKP-FCHUYYIVSA-N 492.004 5.313 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238356 HDBGOZYIRDSJPA-VQTJNVASSA-N 499.493 5.501 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)Nc1ccccc1F 9285169 UKNNOIOWNRDVFS-UHFFFAOYSA-N 467.494 5.585 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 9308980 FDXJWERSCQEIRI-UHFFFAOYSA-N 497.451 6.843 0 40 JKAB Cc1nc2cc(Nc3nnc(-c4ccc(Cl)cc4)c4ccccc34)ccc2n1Cc1ccccc1 9310690 IEQWXFKAYPZJIP-UHFFFAOYSA-N 475.983 7.400 0 40 JKAB CCOc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)cc1 9346348 PMBCFHZWFVFZTG-VSGBNLITSA-N 496.567 5.215 0 40 JKAB CCc1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)c2c1 9409387 DUTWHBPZXNQEFS-UHFFFAOYSA-N 473.598 5.442 0 40 JKAB O=C(c1ccccc1)[C@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@@H]2C=Cc3ccccc3N21 9425267 LSYXIWVSRQLKKR-MKYOLNSUSA-N 496.566 5.680 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 9461955 KZMFGPBHVQUFNI-IGVGMEOHSA-N 483.959 5.648 0 40 JKAB COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)Nc1ccccc1F 9492071 WYGHZWJYURWOIS-SFQUDFHCSA-N 492.528 5.477 0 40 JKAB O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1)c1cccs1 9507934 XBDNBGZROPZKBK-UHFFFAOYSA-N 480.581 6.451 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@](O)(c3c(C)[nH]c4ccccc34)c3cc(Br)ccc32)c1 9614498 AYNJGTYZTYEEBJ-AREMUKBSSA-N 475.386 5.638 0 40 JKAB Cc1ccc(Cn2c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c3c4c(sc32)CCCC4)cc1 9615758 JGIHJORAVNHQBQ-UHFFFAOYSA-N 471.409 5.756 0 40 JKAB CC(=O)c1ccc(-c2ccc(/C=C(\c3nc4ccccc4[nH]3)S(=O)(=O)c3ccccc3)o2)cc1 9634356 WBAAZNRDIKJDGG-YZSQISJMSA-N 468.534 5.998 0 40 JKAB FC(F)Sc1ccc(Nc2nc(NCc3ccco3)nc3c2cnn3-c2ccccc2)cc1 9648309 ZDPJTPVJBUKBSJ-UHFFFAOYSA-N 464.501 6.079 0 40 JKAB C[C@H](Sc1nnc([C@H](C)Oc2ccc(F)cc2)o1)C(=O)Nc1ccc(Br)cc1 9669979 SEKZVAPITREDLT-RYUDHWBXSA-N 466.332 5.231 0 40 JKAB CCOc1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccc2Cl)c1 9678574 CPWVUWYNAQKQEO-HSZRJFAPSA-N 494.016 5.270 0 40 JKAB COc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1 9703729 CBQTUPRPDRAGBR-LJQANCHMSA-N 470.598 5.950 0 40 JKAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3sccc3-c3ccccc3)ccc2OC)cc1 9739790 NBJCMNNHFZEYGU-UHFFFAOYSA-N 494.594 5.485 0 40 JKAB O=C([C@H]1CCCC[C@H]1c1nc2ccccc2s1)N1CCC(c2nc3ccccc3s2)CC1 9766212 HLFDIEFHMNVIQK-MOPGFXCFSA-N 461.656 6.586 0 40 JKAB COc1cc2ncc(S(=O)(=O)c3ccc(C)cc3)c(Nc3ccc(Cl)cc3)c2cc1OC 9838633 RFWRCDXDWDDBLF-UHFFFAOYSA-N 468.962 5.790 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)NCCCOC(C)C)cc1 10060167 LEMFAPAWHNFQJH-SSEXGKCCSA-N 495.623 5.620 0 40 JKAB C[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccc(C(C)(C)C)cc1 10111943 BMBYDQCIVXWKTQ-KCWXNJEJSA-N 486.681 6.292 0 40 JKAB CSc1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10434034 XMEGMOCJOMPDBF-UHFFFAOYSA-N 461.008 5.280 0 40 JKAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)c1 11323579 DJNMAUKFJRGXQV-UHFFFAOYSA-N 480.540 5.747 0 40 JKAB C[C@H](c1nnc(SCc2nnc(-c3ccccc3Cl)o2)n1-c1ccc(F)cc1)N1CCCCC1 11416086 JHRPPRGUOLNCEN-MRXNPFEDSA-N 499.015 5.949 0 40 JKAB COc1cc(OC)cc(C(=O)N(Cc2ccccc2)c2nnc(C34CC5CC(CC(C5)C3)C4)s2)c1 11667175 ZYUXNOLDYNHMDC-UHFFFAOYSA-N 489.641 5.870 0 40 JKAB S=C(NCc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1Cl 11852384 BZJXKSQHVXHJEO-JOCHJYFZSA-N 484.850 6.328 0 40 JKAB CN(C)c1ccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2c[nH]c3ccccc23)cc1 12042789 INUHUZJEGDHNFS-NDEPHWFRSA-N 454.658 7.715 0 40 JKAB CC(C)Oc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 12321050 VARALEBLHKQXKZ-UKILVPOCSA-N 487.814 7.676 0 40 JKAB CCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=O)c3ccc(Cl)nc3Cl)ccc21 12323914 AVXCVLOGKCPDRF-UHFFFAOYSA-N 487.416 5.709 0 40 JKAB COc1ccccc1NC(=O)c1ccc(N[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1 12554855 GPJAPDFNZKZXIE-NRFANRHFSA-N 479.580 5.654 0 40 JKAB COc1ccc(CCNC(=O)CSc2nc(-c3ccccc3)nc3ccc(C)cc23)cc1OC 12708218 SERWNQFAUUTCDA-UHFFFAOYSA-N 473.598 5.073 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3N2)cc1OC 12847802 LNXXLTNVMKEHLI-LPHOPBHVSA-N 480.874 5.466 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc([C@@H]3COc4ccccc4O3)o2)c2ccccc2)cc1 12876421 YAXRLEQXLXFXEA-VXKWHMMOSA-N 459.527 5.363 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(CCc1ccccc1)Cc1ccccc1 12911518 KUKQRMRYDMGSEQ-UHFFFAOYSA-N 476.642 5.055 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 12926252 PMTYRENESKBQKX-UHFFFAOYSA-N 467.399 5.054 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C 13024380 JNVPCVJDPLZXKD-MHZLTWQESA-N 483.616 5.127 0 40 JKAB COc1ccc(Cc2nc(N3CCN(c4ccccc4)CC3)c3c4c(sc3n2)CCC4)cc1OC 13041734 MIAVZXRMGGORTK-UHFFFAOYSA-N 486.641 5.115 0 40 JKAB CC(C)c1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c3c(sc2n1)C[C@H](C)CC3 13065308 PDPNBNUIKJWOLA-LJQANCHMSA-N 493.742 6.513 0 40 JKAB C[C@H]1CN(c2nc(Cc3ccc(Cl)cc3)nc3scc(-c4ccc(F)cc4)c23)C[C@@H](C)O1 13068384 GFUWIPBSJDYZHD-IYBDPMFKSA-N 467.997 6.355 0 40 JKAB CC(C)Cn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2ccc(Cl)cc2c1=O 13115880 HPCHLIGYMGMXSD-HOTGVXAUSA-N 456.011 5.164 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1cccc(S(=O)(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1 13147646 DZRQZFOHNOIBTD-BITABPLHSA-N 494.701 6.254 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500943 OEQUAURUCNZEDQ-QFIPXVFZSA-N 478.666 5.573 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)C[C@@H](C(C)(C)C)C2)C(=O)NC(N)=O 13526830 GKEQKDPPRLTCGW-DGOVAZGXSA-N 491.613 5.186 0 40 JKAB CCn1c(=O)c2c(-c3cc(OC)c(OC)c(OC)c3)c(NCc3ccccc3)oc2c2ccccc21 13607189 IWYJBSCZOHVNIA-UHFFFAOYSA-N 484.552 6.073 0 40 JKAB CCc1cccc(CC)c1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13681695 AGERRXUDTFSLKR-UHFFFAOYSA-N 483.461 5.299 0 40 JKAB CC[C@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13715001 YQNMXGLXZPZKIY-MRXNPFEDSA-N 470.205 5.484 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4Cl)=NN23)cc1OC 13776948 WPAOKOMFKMDDMY-YKSBVNFPSA-N 455.341 6.253 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)Oc1ccccc1Cl 13870807 UXOGWIUFKNEBDA-ZDUSSCGKSA-N 451.379 5.476 0 40 JKAB O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(NC(=S)Nc2ccccc2)cc1 13937361 HWDNUAZXSIJAEF-UHFFFAOYSA-N 452.388 5.603 0 40 JKAB Fc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(F)cc3)c2Br)cc1 13960770 HWWROTCNPIUFSW-UHFFFAOYSA-N 477.711 7.099 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)o1 14125697 KNVZFUCFCBXALU-UHFFFAOYSA-N 479.583 5.540 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1Cc1cccc2ccccc12 14132591 MIRPNSHIXNDGFQ-WGOQTCKBSA-N 469.537 6.794 0 40 JKAB Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc(NC(=O)c4ccccc4)cc3)c2c1C 14142337 PALXULRRGHGUQZ-UHFFFAOYSA-N 474.586 5.185 0 40 JKAB COc1cc(Cl)ccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(Oc2ccccc2)c1 14170928 ONXVHYPTQCEOGZ-QHCPKHFHSA-N 479.989 5.572 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1 14411859 GYXXCLBTTFTARP-UHFFFAOYSA-N 468.884 5.193 0 40 JKAB C[C@@H](Sc1nc2ccccc2n1CCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 15912943 UDVIEDDYVACLPK-LJQANCHMSA-N 484.650 6.522 0 40 JKAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2cc(Cl)sc2Cl)cs1 16047950 WHUNSRCRFJLBAW-UHFFFAOYSA-N 481.835 5.634 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1)c1cccc(Cl)c1 16398819 SIXQMQPGRFCGSQ-UHFFFAOYSA-N 479.761 6.760 0 40 JKAB O=C(NCC1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1)Nc1cccc(C(F)(F)F)c1 16399354 YHWLFTNQLPPODA-UHFFFAOYSA-N 488.432 5.790 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 19931442 YCZVLHNXWVTIHB-XMMPIXPASA-N 452.576 5.209 0 40 JKAB COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)sc2c1CCCC2 20407537 LDAWCKAWFJOYPT-UHFFFAOYSA-N 462.596 6.251 0 40 JKAB O=c1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cc3c(cc2o1)CCCC3 20426968 YTLZVSAIJRLJCW-UHFFFAOYSA-N 464.609 5.579 0 40 JKAB biogenic COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)NC3CCCCC3)cc2c1 20448228 VKQORKYZMDQKOX-UHFFFAOYSA-N 472.632 5.106 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c(Cl)c1 20481891 HCYBYHXMUFGCGI-UHFFFAOYSA-N 468.775 5.594 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@@H](CC)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 20483495 LMNGNXIBVMBJKV-DEOSSOPVSA-N 480.630 5.165 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)cc3n2)cc1 20610638 DCFWDQINVXRESV-UHFFFAOYSA-N 491.378 7.363 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)ccc3o2)c1 21579379 MCMJJOGYEABATH-UHFFFAOYSA-N 479.319 7.323 0 40 JKAB C[C@H](Sc1nnc(NC[C@H]2CCCO2)s1)c1nc(-c2cccc(C(F)(F)F)c2)no1 22226455 DZDAUCMQAYBIGH-GXFFZTMASA-N 457.503 5.051 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 22373985 NQBZWVYPCICWLN-SFHVURJKSA-N 474.985 5.169 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)N[C@@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1 22429322 CINUXZQLSXCSPF-DEOSSOPVSA-N 485.049 5.747 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=S)NC(=O)c2ccco2)cc1 22713467 YYKCEMIJMFIZEF-UHFFFAOYSA-N 477.369 5.485 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 22741376 PEHCDKOQETXRTN-UHFFFAOYSA-N 484.002 5.761 0 40 JKAB C[C@H](c1nn(CN(C)Cc2ccc(C(F)(F)F)cc2)c(=S)n1-c1ccc(F)cc1)N(C)C 23845248 QQFHSXWJKHDHSK-OAHLLOKOSA-N 467.536 5.273 0 40 JKAB C[C@H](NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1cc2ccccc2o1 23983275 LAOYGFLGMGTQLG-SFHVURJKSA-N 493.608 5.108 0 40 JKAB Cc1ccc(CSc2ncc(Sc3ccc(C)cc3)c(C(=O)Nc3ccccc3)n2)cc1 28292390 IFXKWDILCZDWFC-UHFFFAOYSA-N 457.624 6.789 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C)cc3C)ccc2Cl)cc1 30848527 XHCROINNXJNBFB-GOSISDBHSA-N 456.995 5.557 0 40 JKAB CCc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 30853602 BSJRZJXHSWWNJF-PMERELPUSA-N 498.648 5.659 0 40 JKAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CSc4ccccc4)cc3)cc2)n1 30863362 PMGUAZZRLFGMES-UHFFFAOYSA-N 490.610 5.130 0 40 JKAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccccc2Sc2ccccc2)Oc2ccc(Cl)cc21 30938001 PKJDYIMLWKXAFJ-OAQYLSRUSA-N 489.018 5.047 0 40 JKAB CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]3c3ccoc3)[C@@]21C 31168358 KWAMDQVQFVBEAU-DOZZWQHYSA-N 450.575 5.418 0 40 JKAB biogenic,in-vitro O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32114860 CIKDIKDWYQCKMF-UHFFFAOYSA-N 483.685 6.751 0 40 JKAB COc1ccc(NC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2cccc(F)c2)cc1 32984591 YUGAWVTWSMKTBL-UHFFFAOYSA-N 496.585 5.640 0 40 JKAB COCCCn1c(SCc2cccc(Cl)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33267940 YHPOVLXBRHCFEH-UHFFFAOYSA-N 453.995 5.384 0 40 JKAB COc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl 33416145 QTSQLUMEWYLUIC-UHFFFAOYSA-N 475.235 6.115 0 40 JKAB CCc1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)c2C)cc1 33497636 BJQCOAMCOIVQOI-QQXSKIMKSA-N 499.636 5.278 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 33499269 WQZBBAVVNYGCSQ-LCRNSYQISA-N 472.588 7.042 0 40 JKAB S=C(c1ccc(OCc2ccc(Cl)cc2Cl)cc1)N1CCN(Cc2ccccc2)CC1 33745286 PXWFSGYYJBJKNG-UHFFFAOYSA-N 471.453 6.066 0 40 JKAB COc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)ccc1OCc1ccc2ccccc2c1 33850944 PFSWQCBMXDLQDL-OEAKJJBVSA-N 482.492 5.523 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(Cl)cccc3Cl)cc2)c1 34847035 ACLAKLBSXOIZQR-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4F)c4ccccc34)C(O)=NC2=S)cc1 34881504 FFEPQOXOTBXLSX-HZHRSRAPSA-N 483.568 6.063 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 35031509 MYBALPAZTSJIAM-DAUHHZGYSA-N 464.694 5.232 0 40 JKAB Cc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1cccc(C(F)(F)F)c1)C(=O)N3C(C)(C)C[C@H]2C 35167828 IGFVALMAAIHJKI-QKFKETGDSA-N 460.521 5.579 0 40 JKAB CCSc1ccc(CC(=O)N(Cc2ccncc2)c2nc3ccc(Cl)cc3s2)cc1 38827957 LSQGKNHAWCVYLT-UHFFFAOYSA-N 454.020 6.233 0 40 JKAB CCCCC1CCC(C(=O)Nc2ccc(C)c(OCc3cc(=O)n4oc(C)cc4n3)c2)CC1 41089663 UIHFVKCMXFHSMN-UHFFFAOYSA-N 451.567 5.418 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)c2cccc(C)c2)cc1 44792645 QEARGYCSQQDNNJ-UHFFFAOYSA-N 489.062 5.061 0 40 JKAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cc(C(F)(F)F)ccc1OCCC 48345892 IEVFLCGVAWQWIS-UHFFFAOYSA-N 464.406 6.946 0 40 JKAB O=C(Cc1ccc2c(c1)CCCC2)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 48364256 IHGZEPHALFLPOP-UHFFFAOYSA-N 452.598 5.214 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(NC(=O)c2ccco2)ccc1C 57312775 ARYTXVHMTXTUOV-UHFFFAOYSA-N 478.357 5.283 0 40 JKAB Cc1nnc2sc(-c3ccccc3NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)nn12 59294538 NJMIGQUHHWVWCS-UHFFFAOYSA-N 470.341 5.980 0 40 JKAB CCN(C(=O)Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)c1ccccc1 67207654 NMZXXPWBFSETCM-UHFFFAOYSA-N 469.314 5.160 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5ccccc5Cl)n4ccn3n2)cc1 67260697 LXEZAFPBGBRLNE-UHFFFAOYSA-N 463.994 6.169 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)c3ccccc3)c(Cl)nc2c1 89669224 BHZIDWXCJCAYNK-VWLOTQADSA-N 455.945 6.197 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CC34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)n2)cc1C 102073552 CIDDGNFCDHBQOX-TWVWUCKLSA-N 459.453 6.489 0 40 JKAB COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 102764521 XXABJDWWKJLUQA-BHIFYINESA-N 469.324 5.053 0 40 JKAB COc1ccc(C(=O)[C@@H](C(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(OC)cc2)cc1 102946444 OAKAJDHFFQYYKP-NRFANRHFSA-N 472.324 5.185 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CCC2 103140833 GJLHWIXHJNABBW-NASQJXHZSA-N 484.596 5.764 0 40 JKAB Cc1cc(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)n(-c2nc(-c3ccc(Cl)cc3Cl)cs2)n1 103159841 JMPVXTLILKGKGQ-LLDVTBCESA-N 475.445 6.166 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1Cc1ccc(Br)cc1 106724421 ZZLFOQSUXRXQBI-ODLFYWEKSA-N 474.763 6.599 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c(C)c1 113937884 OKVSOBFVUYUXMO-JOCHJYFZSA-N 464.631 5.377 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccc(C)cc1 216236376 UJHGPEHGOJWZLP-XMMPIXPASA-N 450.604 5.602 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 222507725 FGDCTASFDYADHB-NRFANRHFSA-N 467.462 5.559 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccccc3OCc3ccc(C(=O)O)cc3)N21 222716789 BAAYCKPHQVCBPA-WDJPJFJCSA-N 459.571 5.338 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc2Cl)c1C 222934566 LRDJKOPWAGZLLZ-LJQANCHMSA-N 497.060 6.127 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 222944548 GHYWBHSUAVCKNR-CQSZACIVSA-N 471.812 5.358 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 222980830 GJVJHWCIWUZLAS-GOSISDBHSA-N 485.455 6.411 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 223066321 LMXIOVVNWCIWJP-SJORKVTESA-N 451.394 5.013 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1C1CCCCC1 223111867 NZAPLKJDNBXTPE-SVBPBHIXSA-N 452.627 6.331 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12 223194623 YFUCDOWRMWTATE-PMACEKPBSA-N 495.461 5.867 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1 223203996 ZIKYQXYPDSNFMP-QZTJIDSGSA-N 477.468 5.014 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 223327049 JTUIYNRHMHNPOS-SFHVURJKSA-N 481.489 5.869 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223400131 FLSAJSUZLPPHLF-DNQXCXABSA-N 455.539 5.213 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccc(C)cc1 223410778 FJRQCRQPMPOXBM-AREMUKBSSA-N 478.633 5.393 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 223421182 YELKUZIKOVXXQE-SFHVURJKSA-N 465.421 5.323 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 223426820 CIJBKZBCDLBXJI-CUBQBAPOSA-N 456.630 5.401 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1 223698442 UWICIEICQRIBNS-XMMPIXPASA-N 475.098 6.244 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 223714039 CKSOAFBCEHDNCU-AMGIVPHBSA-N 492.660 5.863 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 223764040 XIPPJCWRKPRCFK-FIPFOOKPSA-N 474.620 5.540 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1 223774363 AOSBHJLGJNPSAJ-RPWUZVMVSA-N 459.596 6.012 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 223817646 YUUQUGCGOTXOQX-QHCPKHFHSA-N 456.602 5.226 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223820550 XQOJNTVWKXNKNT-IBGZPJMESA-N 471.041 5.492 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 223938879 HHOGTAOIVAZQTQ-HNNXBMFYSA-N 467.824 5.665 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)oc3ccccc34)ccc2C)c1 223950680 JSNLEHKGTHDLHW-UHFFFAOYSA-N 484.577 6.564 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 224004256 XRPRDROASGSWNI-SFHVURJKSA-N 491.459 5.972 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1Cl 224049151 XOWYHOGKMWFZJD-DQEYMECFSA-N 499.080 5.937 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 224245994 ZHSGFHNAUIUSPG-KRWDZBQOSA-N 467.462 5.665 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Br)cc1 224271368 SOMPCTLMSAHSPV-FQEVSTJZSA-N 497.886 5.279 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1 224273071 HQJJIRCYJMFUPR-SANMLTNESA-N 450.623 5.363 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 224351676 GGFJFNFITAJQJP-MRXNPFEDSA-N 453.435 5.275 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 224353243 JZHJTVIIOOXJKL-KRWDZBQOSA-N 467.462 5.665 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 224364333 RNQJVQJUHQZRCZ-DEOSSOPVSA-N 471.041 5.708 0 40 JKAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)ccc1Cl 224410111 BGIPPWFUDSDPBL-RPWUZVMVSA-N 462.981 6.150 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(Cl)cc1 224479810 KDIDQBCEZPYNHX-FQEVSTJZSA-N 487.880 6.073 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1COc1cccc(OC)c1 224594576 ZHDNLBPJNQFKRN-UHFFFAOYSA-N 491.565 5.927 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)C 224601453 DEOFSRZVHSZIKP-VWLOTQADSA-N 466.622 5.064 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1c(Cl)cccc1Cl 224602719 FKESCCBQAHAVGQ-HSZRJFAPSA-N 477.432 5.411 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cc(C)n(C)c3C)cc2)cc1 224735284 IPLKKWXVTDJIFO-SVBPBHIXSA-N 484.625 6.015 0 40 JKAB O=C(NCc1ccccc1CN1CCCC1)c1ccc(CSc2ccc(Cl)cc2)cc1 224757812 LRFDKUXPUSIYRF-UHFFFAOYSA-N 451.035 6.158 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 224784868 QGLUOROXZJIDLN-GOSISDBHSA-N 461.433 5.792 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224817139 IBCLULYYJCEYQE-MUUNZHRXSA-N 484.640 5.381 0 40 JKAB Cc1cc(C)c(N(Cc2ccc(C(=O)NC[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)c(C)c1 224825656 OVOCMPRGVXPAEE-JOCHJYFZSA-N 464.631 5.112 0 40 JKAB O=C(Nc1cccc(Cl)c1)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224941875 JQMYCLMYRABZGE-UHFFFAOYSA-N 453.723 6.677 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 225061151 GXEXPHSUVQFSQK-VWLOTQADSA-N 470.654 5.624 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(Cl)c1 225226321 KTGRATWPJOMMTP-KRWDZBQOSA-N 491.857 5.511 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1 225354200 HMXVYAGTPXDFLA-CLJLJLNGSA-N 455.583 6.306 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Cl)s2)N1c1ccc(OC2CCCC2)cc1 225361338 ZXBOFQUXTWJBKU-FCHUYYIVSA-N 456.036 6.295 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1 225461381 LRCHPVSMQIAEMN-AVRDEDQJSA-N 491.495 5.404 0 40 JKAB COc1ccccc1CCCNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 225551140 GTKZPTNNXWZMTK-UHFFFAOYSA-N 460.643 6.143 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 225566776 MTIGBPFRNFBJPC-SANMLTNESA-N 460.643 5.004 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 225582289 UEWFQNJAKWKQBQ-HYBUGGRVSA-N 475.098 6.243 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 225611864 IBTVVAXOEBZIDK-HNNXBMFYSA-N 471.425 5.308 0 40 JKAB CCCOc1ccccc1CCCNC(=S)Nc1ccc(CSc2ccccc2)cc1 225625226 BFBZAILXWFEDTA-UHFFFAOYSA-N 450.673 6.687 0 40 JKAB O=C1CCCN1Cc1ccc(CNC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1 225648920 RAHJJUIDGOACSJ-UHFFFAOYSA-N 461.656 5.588 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 225723752 YNXKOFZXRWUKJU-YCRPNKLZSA-N 485.839 5.748 0 40 JKAB C[C@H](NC(=S)Nc1nc(N2CCCCC2)cc(N2Cc3ccccc3C2)n1)c1ccccc1 225958292 POEXZJUEAWUWIT-IBGZPJMESA-N 458.635 5.035 0 40 JKAB CC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)CC1 225968393 JSCVOLTZEHUUQL-UHFFFAOYSA-N 479.625 5.564 0 40 JKAB COc1cccc(CN(Cc2ccccc2)C(=O)COc2ccc(C(C)C)cc2C(=O)O)c1OC 257211548 BZHZQNUYZWQKHK-UHFFFAOYSA-N 477.557 5.133 0 40 JKAB COc1ccccc1Cc1cc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccccc3)o2)ccn1 257233784 GQSMDNCIJBKGBA-AREMUKBSSA-N 467.569 5.627 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1NC(=O)c1ccccc1F 408551454 KVLUQXIUWAVJDG-UHFFFAOYSA-N 469.321 5.194 0 40 JKAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 408552747 NMFHKKOOGBFHPG-UHFFFAOYSA-N 478.492 5.141 0 40 JKAB Cc1ccc(NC(=O)COc2cccc([C@H]3SCC(=O)N3c3ccc(Cl)cc3)c2)cc1Cl 408557725 ONMXCEXKHSQYJH-XMMPIXPASA-N 487.408 6.098 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(C(F)(F)F)cc1Cl 408572549 JURDPBAIWCCLBT-DHZHZOJOSA-N 450.869 6.145 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)ccc21 408617734 IYOIIYPGAQKACL-MRXNPFEDSA-N 469.994 5.261 0 40 JKAB Cc1nnc(S/C(=C\c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)O)o1 408632080 MTKBXEKDIVHGSG-JAIQZWGSSA-N 484.375 5.670 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)cc1C 408645219 KHMXTFNSEODINC-UHFFFAOYSA-N 474.557 5.613 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2C(=O)c2ccccc2)C1)c1ccc(Cl)cc1 408646820 IVOXUUKOHNQUAL-SFHVURJKSA-N 496.346 5.003 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4ccccc4Cl)CC3=O)cc2)cc1C 408664406 QMAIWCYDFHTSIB-IBGZPJMESA-N 492.959 5.284 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c2)cc1 408669410 GVQROBLKEIKLMY-UHFFFAOYSA-N 472.566 5.627 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2cccc(Cl)c2)c1 408695897 USYAXZYQBIHELV-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2cccc(Cl)c2)cc1 408696490 AFISQKRXPMIILU-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Oc2ccccc2)cc1)c1cc(Cl)ccc1Cl 408702077 BKNWDVRJJPUGQR-UHFFFAOYSA-N 493.412 5.971 0 40 JKAB CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12 408722703 DVOISAFURZYUNI-FPMFRTRJSA-N 458.355 5.194 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)cc2-c2cccc3ccccc23)cc1 408724958 NHAFKXHHLDKMMJ-UHFFFAOYSA-N 482.381 7.016 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12 408733643 ZCSIUZOFAVDUCK-AKJWSFQKSA-N 485.539 5.670 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)c1C 408982198 JAKQXBNOPYKXMK-UHFFFAOYSA-N 491.594 5.594 0 40 JKAB CCOc1cc(CNc2ccccc2CC)cc(I)c1OCc1ccccc1 409109499 GFFVKAOQVOQTAN-UHFFFAOYSA-N 487.381 6.443 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccccc1 409128365 FFABQIYOPKFZGH-LFVJCYFKSA-N 451.588 6.281 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccc(Br)cc23)C1=O)c1ccc(Cl)cc1 409135868 RIGBFDUHJKYCIX-WSVATBPTSA-N 475.751 5.503 0 40 JKAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4cccc(Br)c4)C3=O)cc2)c1 409167021 GNCKKKVZOJUBBR-OEAKJJBVSA-N 494.410 6.573 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2Cl)n1C 409175440 RLUWBRVCCWBAOL-CYBMUJFWSA-N 451.379 5.301 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3F)C2=O)cc1 409182752 NPTSEQSKLYPFBN-BUVRLJJBSA-N 490.556 5.642 0 40 JKAB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccccc2OCC(=O)O)cc1 409184653 YQGQUJTZSWTVLV-LJAQVGFWSA-N 478.548 5.824 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC(=O)O 409192970 GRUBMXCAKHZBGV-CXUHLZMHSA-N 468.314 5.096 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1Sc1ccccc1 409247332 MWXUZFCEWZTTTN-UHFFFAOYSA-N 494.682 6.020 0 40 JKAB CCOc1ccc(NCc2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1 409256235 KULOUVBXKNYBGW-UHFFFAOYSA-N 493.818 6.984 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1O[C@@H](C)CC 409356480 GYSPPWBCSQLBMN-TTXZLZEXSA-N 482.602 5.554 0 40 JKAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 409361802 PWTMOYYKJMAHHY-UHFFFAOYSA-N 456.637 5.088 0 40 JKAB O=C1S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C(=O)N1Cc1ccccc1F 409383482 VWAGNMWFSSPLGE-BNCCVWRVSA-N 450.274 5.475 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)cc1C)c1cc(C)cc(C)c1 409389046 LIRJRAYDSRGTPK-UHFFFAOYSA-N 466.603 5.071 0 40 JKAB CN(CCC1CCC(F)(F)CC1)C(=O)c1ccc(CSc2nc3ccccc3s2)cc1 1889237082 KWOPNLAAWJOPMO-UHFFFAOYSA-N 460.615 6.876 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 869860 OGGFZULIDOZWEN-UHFFFAOYSA-N 486.668 6.023 0 40 JKAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1cccs1)Nc1ccc(Cl)c(Cl)c1 1100646 YZZHRKKWPZPOJG-QGZVFWFLSA-N 460.342 5.051 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)c1 1331875 YHZRMEVOIYNRJO-HHHXNRCGSA-N 470.594 5.390 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1Cl)N(Cc1cccs1)C(=O)c1cccs1 1333506 PVECOUHNJWQTFQ-QFIPXVFZSA-N 473.063 6.296 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)c1ccco1 1341750 FEVMXBWHKGKBIJ-JOCHJYFZSA-N 456.995 5.827 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)c3ccccc3Cl)cc2c1 1366827 PPIRMTOYKWNSEW-UHFFFAOYSA-N 450.897 5.172 0 40 JKAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1 1467364 PPXSXYOFPXKWSG-XMMPIXPASA-N 483.597 5.507 0 40 JKAB COC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)Oc1cccc(Br)c1 1783191 QEFBPTIUCAQWPP-ZDUSSCGKSA-N 460.349 5.370 0 40 JKAB O=C(N[C@@H](CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)O)OCc1ccccc1 1870698 AYEHDVABVCGAKM-NRFANRHFSA-N 490.408 6.196 0 40 JKAB COc1ccc(-c2c(NC(=O)c3ccc(F)cc3)n(-c3ccc(Cl)cc3)nc(C)c2=O)cc1 2213812 VPZNYXXUXJHWEU-UHFFFAOYSA-N 463.896 5.261 0 40 JKAB COc1ccc(C(=O)N(c2ccccc2)[C@H]2C[C@H](C)N(C(=O)/C=C/c3ccco3)c3ccccc32)cc1 2279790 RZYOADPFJBHZKX-CNNIELRRSA-N 492.575 6.515 0 40 JKAB Cc1ccc(C(=O)Nc2s/c(=N\c3ccccc3)n(Cc3ccco3)c2-c2cccs2)cc1 2282283 MCDAHVRBVDCAEF-RQZHXJHFSA-N 471.607 6.713 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(OCc5ccc(Cl)cc5)ccc34)c(=O)oc12 2350409 XGBMHBKOLQCHNL-UHFFFAOYSA-N 460.869 5.807 0 40 JKAB CC(C)O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Br)cc1 2392176 BFUGIKPFCZKNLO-HLADLETHSA-N 487.378 6.654 0 40 JKAB CCOC(=O)CCc1c(C)c2cc(Cl)c(OCC(=O)c3c(C)n(C)c4ccccc34)cc2oc1=O 2447013 VNNBENKTHNZPRQ-UHFFFAOYSA-N 495.959 5.312 0 40 JKAB CCc1cc(I)ccc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 2595336 CLHUNCYPGKMXTD-UHFFFAOYSA-N 494.785 5.787 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3cc(C)cc(C)c3)c2c1C 2623010 AQQKKWGELLCEBW-UHFFFAOYSA-N 464.612 6.878 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2scc(-c3cccs3)c2c1=O 2640004 IJBNVALUZILBQG-UHFFFAOYSA-N 490.075 6.227 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CN4C(=O)N[C@]5(C[C@H](C)CC(C)(C)C5)C4=O)cc3)sc2c1 2660949 QKRSYDROEUTYBD-CRYYWNKWSA-N 490.629 5.347 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2CCc2ccccc2)cc1 2661911 WLRNYDNKROSEJU-UHFFFAOYSA-N 488.613 5.319 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)Nc1ccccc1C(F)(F)F 2698651 BIQQIPQCECSYIX-UHFFFAOYSA-N 493.510 6.590 0 40 JKAB CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1CC[C@@H](C(C)(C)C)C2 2744711 PHPCMPFHEMTKAP-GFCCVEGCSA-N 469.434 7.027 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)s4)nc4ccccc34)c2C(=O)OC)C1 2752291 HKXDAGZABLMSDW-MRXNPFEDSA-N 490.650 6.887 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)COc3ccc(C)cc3C)c2C(=O)OC)cc1 2889777 JKDADFHJLHJBHN-UHFFFAOYSA-N 453.560 5.625 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c(Cl)c2)cc1 3267842 VKZALPFYJRABCZ-UHFFFAOYSA-N 459.358 5.789 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)c1C 3284415 HRHMWCLVKYGOKZ-UHFFFAOYSA-N 498.992 5.274 0 40 JKAB Fc1ccc(-n2c(SCCOc3ccc(Br)cc3)nnc2-c2ccccc2)c(F)c1 3313863 BHXRHLDNEIEQHJ-UHFFFAOYSA-N 488.357 6.146 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cc(C(C)(C)C)ccc2OC)cc1 3346021 PFTBYPZORNNMSL-UHFFFAOYSA-N 466.603 5.460 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3F)nc3ccccc3c2=O)c1C 3348605 NYMWOEWPMKVWQI-UHFFFAOYSA-N 467.953 5.526 0 40 JKAB C[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)C(=O)N1CCCc2ccccc21 3349848 YZPRQRIDDGIHSZ-DFBJGRDBSA-N 498.608 5.240 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)C(=O)N(C)c1ccccc1 3361962 IPCAEWNRFVJTCY-LJQANCHMSA-N 460.578 5.471 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 4349900 KLHSKTMVSOWVLD-WPDRYGPBSA-N 472.710 6.204 0 40 JKAB biogenic,in-vitro CCCC[C@H](C(=O)Nc1ccccc1Cl)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 6481574 XOTFFIWDOBKWQA-YKFYJDGLSA-N 499.010 5.730 0 40 JKAB CCCc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2c(=O)n1Cc1cccc(Cl)c1 6510984 GDRYPBOYUHYJNS-UHFFFAOYSA-N 481.383 6.348 0 40 JKAB COc1cc(C(=O)n2nc(C)c(Sc3ccc(Br)cc3)c2C)cc(OC)c1OC 8386305 KMIRRGQCYBFYKL-UHFFFAOYSA-N 477.380 5.128 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)cc1 8590388 FCNVWJMVIKAWMC-AREMUKBSSA-N 485.555 6.026 0 40 JKAB Cc1cc(C)cc(OCCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)c1 8755117 FEYITIXYZJZACP-OAQYLSRUSA-N 474.004 6.296 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1 8826358 AFARWNJZDKJCCJ-UHFFFAOYSA-N 479.602 5.370 0 40 JKAB CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1 8832550 RGXUFQWMHQLOAL-UHFFFAOYSA-N 472.372 5.564 0 40 JKAB O=c1c2ccccc2nc(/C=C/c2cccc(Br)c2)n1-c1ccc(Br)cc1 8861338 QSLIRYLQGCSMHS-MDWZMJQESA-N 482.175 6.081 0 40 JKAB CCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nnc1-c1cccc(Cl)c1 8862422 MIZLWUYGTVAWKB-AWEZNQCLSA-N 472.039 5.540 0 40 JKAB Cc1cccc(OCCCCn2c([C@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c1 8871444 KWZGYJHQJWCCHB-QHCPKHFHSA-N 453.586 6.033 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(COc4cccc(C)c4)o3)[C@H](c3ccco3)C2)cc1 8895779 RFEYOTIISZTWDW-QFIPXVFZSA-N 488.569 5.328 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1 8895860 XOPFUZIMPCVPNX-UHFFFAOYSA-N 496.803 6.382 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1 9099316 NGNMOEXKGYADCM-CYBMUJFWSA-N 468.629 5.944 0 40 JKAB Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116253 WVZRFNJNZDGYRL-UHFFFAOYSA-N 484.581 5.075 0 40 JKAB COc1ccccc1-c1nc2c(c(SCc3cccc(C)c3)n1)Cc1c(CO)cnc(C)c1O2 9116367 QEFSWXJZDHQUSN-UHFFFAOYSA-N 471.582 5.645 0 40 JKAB O=C(CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12)NCc1ccccc1Cl 9118448 HQZGUEMUZYNJPV-UHFFFAOYSA-N 470.038 5.106 0 40 JKAB CC1(C)[C@@H](N(O)C(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1CCc1ccccc1F 9144873 CCIIFRMRASYILF-HSZRJFAPSA-N 462.525 5.338 0 40 JKAB O=C([C@@H](Sc1ccccc1)c1ccccc1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 9171084 MUAHQHWTCTUJGU-DEOSSOPVSA-N 476.001 6.415 0 40 JKAB CC(C)CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3cccc(Cl)c3)cc21 9174468 OYBJJIBBIHCCCH-UHFFFAOYSA-N 465.015 5.080 0 40 JKAB Cc1cccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1C 9190379 UPPXHDFEZZBYDM-UHFFFAOYSA-N 465.962 5.657 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238285 QOUFQZIZRBNNCC-PMACEKPBSA-N 481.503 5.362 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3nc4ccccc4n32)cc1OC 9291417 KWUZFLRWASCZCL-FPOVZHCZSA-N 464.363 5.962 0 40 JKAB COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccc(Br)cc2)c1 9327665 OTWCALPPXGAWEI-UHFFFAOYSA-N 450.288 5.483 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)c1 9390354 CXUVJPWOQBPSJT-UHFFFAOYSA-N 452.967 5.587 0 40 JKAB COc1ccc([C@H](CC(=O)NCc2cccnc2)Sc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 9489603 AXQYAKSTZVBADA-NRFANRHFSA-N 479.993 5.069 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1 9562173 KEUKHCAKWTZWAD-UHFFFAOYSA-N 465.669 6.585 0 40 JKAB COC(=O)c1ccccc1NC(=O)N[C@@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1 9607525 OGXKVZIXFSNSCQ-FQEVSTJZSA-N 462.893 5.088 0 40 JKAB CCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(oc3ccccc32)c1=O 9751590 SYTYAIREXPDUTB-UHFFFAOYSA-N 461.465 5.302 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(OCc3ccc(Cl)cc3)c2)n2ncnc2N1 9906891 TZWQGIJMVBZWSH-XMMPIXPASA-N 471.948 5.438 0 40 JKAB COc1ccc([C@@H](O)P(=O)(O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 11667429 ZOBOYBARNZZRMT-ZAYXSURXSA-N 494.653 7.834 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccccc3)on2)cc1 11915830 JHRNVWDIIVSTHP-UHFFFAOYSA-N 495.491 5.769 0 40 JKAB O=C(CSc1nnc2c3c4c(sc3nc(Cc3ccccc3)n12)CCCC4)c1ccc(F)cc1 12500033 KWJAJJRGVCDVID-UHFFFAOYSA-N 488.613 5.923 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCc3nc(-c4ccc(F)cc4)no3)cc12 12631547 ATIRCSROKKDHAY-UHFFFAOYSA-N 468.897 5.595 0 40 JKAB COc1c(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)cc2ccccc2c1Br 12651517 LOUWVOQDIJJPTN-UHFFFAOYSA-N 474.314 6.066 0 40 JKAB CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C 12659068 GFSADSWYLWESJW-VSLFSIFHSA-N 453.667 5.862 0 40 JKAB biogenic COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)n2C[C@@H]2CCCO2)cc1 12790014 DDWBOWIUWKMAOP-KSSFIOAISA-N 490.988 5.045 0 40 JKAB O=C(Nc1ccc(OC(F)F)c(Cl)c1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12792969 FCFJOEJOXMBYSV-MRJKMQNQSA-N 452.929 5.087 0 40 JKAB CCn1c(S[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)nnc1-c1ccccc1OC 12818532 UNOQCPBVQQXNDY-NRFANRHFSA-N 486.641 5.683 0 40 JKAB Cc1ccc(CN2N=C(c3ccc(Cl)cc3)C[C@H](c3cccc(Cl)c3Cl)C2=O)cc1 12954694 ZBBCUGITODOFGT-HXUWFJFHSA-N 457.788 6.876 0 40 JKAB Cc1cc(Br)c(NC(=O)CN(C)[C@H](C)c2nc3ccccc3s2)c(Br)c1 12986188 XQOVQTZWYBAGFL-GFCCVEGCSA-N 497.256 5.761 0 40 JKAB c1ccc(-c2csc3nc(CN4CCOCC4)nc(NC(c4ccccc4)c4ccccc4)c23)cc1 13031183 VMWFVRGYGKSROA-UHFFFAOYSA-N 492.648 6.392 0 40 JKAB COc1ccc(CN(C)[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1OC 13039730 QETOMBXYXBVLLA-HSZRJFAPSA-N 492.925 6.188 0 40 JKAB Cc1ccc(-c2cc(NC(=O)COC(=O)CCC(=O)c3ccc(F)cc3)n(-c3ccccc3)n2)cc1 13095508 PAMGJBKENVRYTI-UHFFFAOYSA-N 485.515 5.132 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13495757 NVNNCWIUNJTJGC-DEOSSOPVSA-N 476.650 5.543 0 40 JKAB CCC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13499333 KIPXVWXOTWRDNY-HHHXNRCGSA-N 484.648 5.352 0 40 JKAB CCCCc1nc2cc(NC(=O)CCC(=O)OCC)c(C)nc2n1Cc1ccccc1Cl 13509685 ANJOEQLRORPWQK-UHFFFAOYSA-N 456.974 5.066 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccc(Cl)c1Cl)CCC2)C(=O)NC(N)=O 13524653 XILBSXSZPKQLBC-UESPBHMZSA-N 498.366 5.159 0 40 JKAB COc1ccc2cc(CN(Cc3ccc(OC)c(OC)c3)C(=O)c3ccccc3C)c(Cl)nc2c1 13561988 YMCYKOQSHMWGGL-UHFFFAOYSA-N 490.987 6.065 0 40 JKAB COc1ccc(NC(=O)c2ncoc2-c2ccccc2Cl)cc1NC(=O)c1cccs1 13565450 ILRXJZCKTQTFOY-UHFFFAOYSA-N 453.907 5.570 0 40 JKAB O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(SCC(=O)N2c3ccccc3CCc3ccccc32)cc1 13579761 PMVRHVGIHSPCKK-JWQCQUIFSA-N 494.616 5.698 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2cc(Br)cc(Br)c2oc1=O 13633619 HJQAWSYVGVAODO-UHFFFAOYSA-N 491.950 5.877 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccccc4Br)ccc3O)nc2c1 14275142 MIYVFPAYMFMFIO-UHFFFAOYSA-N 496.386 5.707 0 40 JKAB COc1ccc(C(=O)Oc2ccc([C@@H]3N=C(O)c4c(sc5c4CCN(C(C)C)C5)N3)cc2)cc1 15947093 NVBIFOGZBGHMNA-HSZRJFAPSA-N 477.586 5.171 0 40 JKAB O=C(CN1CCN(c2ccc(O)cc2)CC1)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 15982130 UVQVYIGFFUUSPS-SSEXGKCCSA-N 490.607 5.045 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nc(-c3cccs3)n[nH]2)cc1 16045093 NTQLLJCZCAJULP-FQEVSTJZSA-N 475.599 5.012 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccc(CC)cc4)ccc3o2)cc1 16161995 XZNJMULWWMROQI-UHFFFAOYSA-N 475.570 5.348 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 16309342 VVFBDGORZGACLS-UHFFFAOYSA-N 484.621 5.663 0 40 JKAB CCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2s1 16609958 FIWZBWBOVZAZHS-VMPITWQZSA-N 486.380 6.864 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(Cl)cccc2Cl)c(C)c1 20004550 VYDBPBRMARHJMR-OAQYLSRUSA-N 491.440 5.447 0 40 JKAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 20023566 GZJGOEPKPMTLJT-UHFFFAOYSA-N 496.473 5.230 0 40 JKAB Cc1ccccc1N(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 20050348 QUIGEPLAOUXHNJ-HSZRJFAPSA-N 469.006 5.038 0 40 JKAB COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1Cl 20110457 VUDURIWMQJLYDV-UHFFFAOYSA-N 465.358 5.364 0 40 JKAB CCc1c(C)sc(NC(=O)c2sc3cccc(F)c3c2Cl)c1C(=O)NC1CCCC1 20191370 KRUMWZZJGGHLTL-UHFFFAOYSA-N 465.015 6.551 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(Br)cc3)sc2c1 20411568 OFNHRZICZXEZAQ-UHFFFAOYSA-N 492.420 5.143 0 40 JKAB CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3Cl)=C(C)Nc3nc4ccccc4n32)ccc1O 21005519 BHOJTZNKSSFECF-XMMPIXPASA-N 474.948 5.722 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(O)c(OCC)c1 21005697 YZKJRYBJFRFOTD-AREMUKBSSA-N 485.540 5.139 0 40 JKAB CCOC(=O)C1=C(c2ccc(F)cc2)Nc2nc3ccccc3n2[C@@H]1c1cccc(Br)c1 21005765 NVHGWZYJHVFURC-HSZRJFAPSA-N 492.348 5.927 0 40 JKAB O=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCC2)c1cc(-c2cccs2)on1 21786024 DZBPCWXNSQXWBW-UHFFFAOYSA-N 463.584 5.178 0 40 JKAB O=C(NC[C@@H](c1cccs1)N1CCCCC1)c1cc(-c2ccc(Br)cc2)on1 21805253 GYMQQZLCFIEEAB-SFHVURJKSA-N 460.397 5.123 0 40 JKAB Cc1ccc2nc(C)c(C(=O)Nc3ccc(NC(=O)c4ccco4)cc3C(F)(F)F)cc2c1 22182321 WMBQNSIBZAGWGV-UHFFFAOYSA-N 453.420 5.968 0 40 JKAB COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)n2)cc1 22531106 WHWRGSHBWIXQHL-ZRDIBKRKSA-N 450.947 6.692 0 40 JKAB CCc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1cccc(C(F)(F)F)c1)C(=O)N3C(C)(C)C=C2C 22708249 GUGKYDUVIJDKQG-XMMPIXPASA-N 472.532 5.743 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2nnc(-c3ccc(-c4cccc(F)c4)cc3)s2)c1 27914083 SINDXPDYPBLUDN-UHFFFAOYSA-N 461.562 6.461 0 40 JKAB Cc1[nH]c(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)c(C)c1C(=O)OC(C)C 27916349 QPFWMPMLUURYDU-UHFFFAOYSA-N 479.602 5.017 0 40 JKAB Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1cc(F)c(F)cc1Cl 27921471 RMBXGAFNUJXNMN-UHFFFAOYSA-N 454.702 5.495 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4cccc5c(Br)cccc45)ccc3o2)cc1C 32116353 XAZNXSSCNHJHCW-UHFFFAOYSA-N 471.354 7.280 0 40 JKAB C[C@@H](CNC(=O)CSc1nnc(-c2cc(-c3ccccn3)nc3ccccc23)o1)c1ccccc1 32810117 FLGVLMJGGSLQFD-SFHVURJKSA-N 481.581 5.359 0 40 JKAB NC(=O)C1CCN(CCCCNc2nc(-c3cccs3)nc3scc(-c4ccccc4)c23)CC1 32916225 VTVZYUXZDGOOIG-UHFFFAOYSA-N 491.686 5.476 0 40 JKAB Cc1ccc(NC(=O)CCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1Br 33326084 SXLZWMLIXDCZNH-SFHVURJKSA-N 472.408 5.450 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=S)N=C2O)cc1OC 33739773 JVRAZCGSDNIOIW-ZNBBLSJYSA-N 472.994 5.814 0 40 JKAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccc(F)cc3)c3ccc(F)cc3)[C@H]2C(=O)N1c1c(F)cccc1F 35196442 ZZYUIKPCFCGYGT-TXHUAPDYSA-N 475.441 5.667 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cccc(I)c2)cc1)c1cccc(Cl)c1 35264147 RCKVDTHWRVGHIC-UHFFFAOYSA-N 476.701 5.449 0 40 JKAB O=C(c1ccc(COc2ccc(Br)cc2)o1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 35657279 XQFZUQLUENIKJF-UHFFFAOYSA-N 499.449 5.348 0 40 JKAB COC(=O)[C@@]1(O)C[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1(C)C 36371213 NCUBJGUKZKTGRU-QFJMFIIJSA-N 458.727 7.178 0 40 JKAB CC(=O)c1ccc(C(c2ccc(C(C)=O)cc2)(c2ccc(C(C)=O)cc2)c2ccc(C(C)=O)cc2)cc1 39071133 CAFYIOYXMUILEU-UHFFFAOYSA-N 488.583 6.880 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1cccc(Cl)c1 57486970 CZUPVLQKZTUIGF-UHFFFAOYSA-N 462.815 5.396 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cc(Cl)ccc2C)c2ccccc23)cc1 57524148 QEVCSJMHFAVPET-UHFFFAOYSA-N 463.950 5.124 0 40 JKAB Cc1ccc([C@H](c2nnnn2C2CCCC2)N(Cc2ccc(Cl)cc2)C[C@@H]2CCCO2)cc1 57614180 XUUFZDDQSYAABY-LOSJGSFVSA-N 466.029 5.521 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)c(OC)c1 59294206 ALPGEPNDCPBCDZ-UHFFFAOYSA-N 483.549 5.792 0 40 JKAB Cc1cccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c1 59294569 ZFWJUTFLJMSADL-UHFFFAOYSA-N 460.024 5.518 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1ccc(Cl)cc1F 67292461 GSJKQFIMGJWNPX-IAIVQWBNSA-N 479.733 5.129 0 40 JKAB CCc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2cccc(C)n2)c1 67294659 NZUMQWQMKMNMHS-PNHLSOANSA-N 462.347 5.946 0 40 JKAB CC[C@H](C)N(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72215188 QIVKARIPPPQGCR-NZQKXSOJSA-N 487.666 5.846 0 40 JKAB COc1ccc(Cn2c(SCc3cccc(F)c3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 73686326 NRKGDKWMIQEUGX-UHFFFAOYSA-N 471.557 5.880 0 40 JKAB CC1=C[C@@H](CN(Cc2ccccc2)Cc2ccccc2)[C@H](C(C)C)C[C@H]1Cc1nc2c(C)cccc2[nH]1 77262088 NROMOWHPYGGQIN-CHQNGUEUSA-N 491.723 7.971 0 40 JKAB biogenic,in-vitro COc1ccc([C@@H]2CCCN2C(=O)C[C@@H](Cn2cnnn2)c2ccc(Cl)cc2)c2ccccc12 95474149 WDKCYTAPTNANOZ-CYFREDJKSA-N 475.980 5.026 0 40 JKAB COc1ccc(/C=C2/N=C(S[C@@H](C(N)=O)c3ccccc3)N(c3cc(C)cc(C)c3)C2=O)cc1 96248603 MMQNYRONAKPZHD-VOGGAGISSA-N 471.582 5.016 0 40 JKAB Cc1nnc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)n1C1CC1 97997975 OWPFIZAXZIDVPR-IYAMDARUSA-N 495.699 5.960 0 40 JKAB CCC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]12 100926652 JFAMZNBWGYJSIO-BAVAKQCBSA-N 475.588 6.101 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)nc3ccccc3c2=O)nc1 102210708 IFNVZHWGMKRHQA-FQEVSTJZSA-N 492.604 5.875 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c3cc(Br)ccc3n2)cc1 102654354 HCEJKWOPQZQTPB-SGAADRECSA-N 491.473 7.342 0 40 JKAB Fc1cccc(COc2c(Br)cc(C(=S)N3CCCCC3)cc2Br)c1 107744377 AZJOFPOLTFLSSB-UHFFFAOYSA-N 487.232 6.091 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118926930 YVXZAWFNDQLXBU-HUMLUPCJSA-N 492.788 9.333 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2C)cc1 138699560 OKNXMRSYEDGUJS-UHFFFAOYSA-N 476.529 5.087 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 214769932 JSWXIMDMLVRKHC-LPYMAVHISA-N 470.377 6.809 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccccc1 216379558 VCUQKAXBVRIIFL-OAQYLSRUSA-N 456.995 5.639 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccccc3CCc3ccccc3)c2)cc1 216471993 AZPQSROFXUBPPZ-UHFFFAOYSA-N 461.605 7.253 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 222502293 SWXWPHRETCZUDC-WZONZLPQSA-N 477.070 5.304 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl 222679501 LLTRFKLSWVDXPT-LBPRGKRZSA-N 494.271 5.697 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 223047817 NLMLDIPRDYNCTP-GOSISDBHSA-N 481.489 5.869 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223066112 BODGAFXQMSODCF-OALUTQOASA-N 459.030 5.348 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 223074857 RIGXIQOSUPJZKB-SFHVURJKSA-N 459.428 5.059 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 223279835 YLXAJTFOIUVGLZ-NDEPHWFRSA-N 472.629 5.040 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1Cc1ccncc1 223507542 FWHZKPKFVFVGRB-XZOQPEGZSA-N 490.430 5.203 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 223535750 SHMBSEKZOYDIPL-CUNXSJBXSA-N 493.047 5.582 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)c2ccc(C)cc2C)cc1OC 223656539 APSLHXAAHNGUFJ-OSVNEOKWSA-N 464.587 5.030 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)cc2)cc1 223720646 NHEOXJFPPTVFJW-UHFFFAOYSA-N 484.990 5.220 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)COc2ccc(Cl)cc2Br)c2ccccc2O1 223778637 PXHNWDXUABDXPW-QGZVFWFLSA-N 452.776 5.680 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 223836562 WQUPDJIQSGDZRZ-IZZNHLLZSA-N 490.028 6.879 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)cc2)cc1 223845114 ITFCBAKRPCSHHZ-UHFFFAOYSA-N 470.550 5.972 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)ccc1Cl 223909018 AGCVDDKWLVVBPG-CLJLJLNGSA-N 488.060 6.077 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)o1 223919080 VTRXKMMCZMVTFQ-IZZNHLLZSA-N 498.608 5.371 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1C 224026642 GXZJADUXCHKUMM-UIOOFZCWSA-N 468.582 5.395 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)ccc1NC(=O)C(C)C 224086816 ADYMVWJSRQMQJF-CLJLJLNGSA-N 487.673 6.078 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 224156569 YHFGAYHGTBLYCW-VWLOTQADSA-N 452.664 5.403 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1cccc2ccccc12 224301960 VUXWKUKPBRZCMW-UHFFFAOYSA-N 452.337 6.987 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)c(Cl)c2)cc1 224405074 OVWLPEGZFHGCKT-UHFFFAOYSA-N 492.000 5.687 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)c1 224523693 HKWSAQYGYUNKLF-JWQCQUIFSA-N 455.587 5.070 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 224589918 ZMWDORFEQJKJLQ-DEOSSOPVSA-N 475.098 6.100 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224761034 HOJBKTGUZFLFAE-SFHVURJKSA-N 493.500 6.093 0 40 JKAB Cc1ccc(CN(C(=O)COc2cccc(C)c2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224845579 SXCHHOHFPSLVIE-MHZLTWQESA-N 472.629 5.155 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)NCCc3ccc(OC)c(OC)c3)o2)cc1 224916518 WCIRTAFSGDCUBO-UHFFFAOYSA-N 472.541 5.397 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 224938289 KMASGFKKTSFSPX-FQEVSTJZSA-N 497.466 6.459 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 224970255 XLLGVEYLJRLJDS-FQEVSTJZSA-N 497.466 6.459 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccco3)cc2Cl)CC1 224976386 MNSPFVABDHGEHU-PKTZIBPZSA-N 453.011 5.741 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1C 225154643 YWQYELSEIYQINC-IZZNHLLZSA-N 473.646 5.832 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1 225202081 WYUPIJZBTYRUAW-SFHVURJKSA-N 477.468 5.265 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225303980 BZUPZFQDNCAXBD-ZWKOTPCHSA-N 493.475 6.002 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225324648 DHKJBOCAKPQDHU-XMMPIXPASA-N 491.459 5.801 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225335295 GVHHIQQSMOFHIP-QZTJIDSGSA-N 493.475 6.002 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 225343578 XVMNESRZUIOEHX-SJORKVTESA-N 451.394 5.013 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(F)(F)F)c2)c2ccc(C)c(C)c2)cc1 225481120 POYRUPGKGBWBMU-UHFFFAOYSA-N 490.547 5.142 0 40 JKAB COc1ccc(Cn2c(SCc3ccccc3F)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 225543992 XTCGLGUGNSQQQR-UHFFFAOYSA-N 471.557 5.880 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 225658743 FULOIEYNRUKZGP-KRWDZBQOSA-N 467.462 5.416 0 40 JKAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCSCc1ccc(Cl)cc1Cl 225702483 XMSIANPASCQZLJ-JOCHJYFZSA-N 452.447 6.079 0 40 JKAB CSc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1 225785761 FMFFISGPURUHMM-UHFFFAOYSA-N 477.032 5.287 0 40 JKAB CCOCCOc1ncc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1C 225870978 BPAPKDWFSSGPHR-UHFFFAOYSA-N 451.394 5.953 0 40 JKAB Cc1cc(C)nc(Nc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)cc2)n1 225914100 HTMDHKROVFCOER-UHFFFAOYSA-N 456.933 5.974 0 40 JKAB C[C@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225934797 OBVDWNXBYKJCJW-KRWDZBQOSA-N 468.026 5.788 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(N4Cc5ccccc5C4)n3)CCCC2)cc1 225979105 LPVMBRDAHDZYDW-UHFFFAOYSA-N 482.028 5.588 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@](O)(CC(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@@]12C 253609036 DSPDEUDGQXLNHO-YCRAUCOYSA-N 458.815 9.275 0 40 JKAB CC(C)n1cnc2cc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(Cl)c5)n4)C3)ccc21 257257828 KRFZEWMRWHDMOS-NRFANRHFSA-N 458.993 6.352 0 40 JKAB CC(C)c1ccc(OCCNc2ncc(C(=O)O)c(COc3ccc4c(c3)CCCC4)n2)cc1 257314762 UYIPCIUCFWEHOK-UHFFFAOYSA-N 461.562 5.247 0 40 JKAB Cc1ccc(CNC(=S)Nc2nc(N3CCc4ccccc4C3)cc(N3CCC[C@H](C)C3)n2)cc1 260710189 DNGPAVNPXSMTBK-NRFANRHFSA-N 486.689 5.071 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2cc(C)ccc2C)cc1 260826434 ALQWXJDUASTFOS-HSZRJFAPSA-N 490.669 5.563 0 40 JKAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1 408544444 JFHLAPRNPMGHBK-AVRDEDQJSA-N 469.054 5.358 0 40 JKAB COc1ccc(NC(=O)COc2ccc(CNc3ccc(F)cc3)cc2Br)cc1 408558221 SHVVRYJNWNUGMA-UHFFFAOYSA-N 459.315 5.226 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(Cl)c(C(F)(F)F)c1 408580548 RFNYMBKYHLVEPD-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2ccccc2)cc1Cl 408584941 WXNMZNRPIVRYFN-UHFFFAOYSA-N 487.021 5.302 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2)S(C)(=O)=O)cc1 408607634 NBVBRQYVOBTEQR-UHFFFAOYSA-N 484.621 5.481 0 40 JKAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(Cl)c1OCc1cccc2ccccc12 408614111 YLBPLJVVHNVBNX-UHFFFAOYSA-N 461.945 6.781 0 40 JKAB COc1ccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(=O)(=O)c2ccccc2)cc1 408628514 YKIFBTRFOUJFDB-UHFFFAOYSA-N 488.565 5.322 0 40 JKAB CCCc1nc(S/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)O)n[nH]1 408633446 YLVFOFYNLNTSKU-ZDLGFXPLSA-N 464.374 5.861 0 40 JKAB O=C(O)/C(=C/c1cccn1-c1ccc(Cl)cc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408634404 QTUQMJSBAWJIHA-PDGQHHTCSA-N 457.342 5.787 0 40 JKAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)c1C 408638989 DQPZGEJFRRLJAX-SFHVURJKSA-N 479.374 5.850 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408641901 LGTZYHUQRVQDSM-VIFPVBQESA-N 451.659 5.657 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408687279 UBFUNZWURUPYMF-QCQDVHPSSA-N 475.759 5.011 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cc(Cl)ccc3C)nn2-c2ccc(Cl)c(Cl)c2)c1 408698209 MEBUHMNBQGKXIJ-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)S1 408815405 WOXNLCOWPSLSHU-UHFFFAOYSA-N 489.020 6.423 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 408917772 AZMSBNIIYKAMQS-ZRDDSIGQSA-N 488.292 6.106 0 40 JKAB O=C(NCCSCc1c(F)cccc1Cl)/C(=C/c1ccccc1Cl)c1ccccc1 409027029 RJJTZAKAFVAKMG-XDJHFCHBSA-N 460.401 6.723 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)ccc1OCc1ccc(Cl)cc1Cl 409037222 SRXFDFQQJONFCP-ZDLGFXPLSA-N 465.402 5.391 0 40 JKAB CCOc1ccc(NCc2ccc(OCc3cccc4ccccc34)c(Br)c2)cc1 409120243 UUMRIKGZCZCXIM-UHFFFAOYSA-N 462.387 7.192 0 40 JKAB O=C1S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C(=O)N1c1ccccc1Cl 409149156 YFFNPPJBGVVUSH-UQQQWYQISA-N 488.996 7.005 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2)cc1C 409172916 JJFGGYXPIFNUIP-LJAQVGFWSA-N 477.585 7.361 0 40 JKAB Fc1cccc(COc2ccc(CNc3ccc(Cl)c(Cl)c3)cc2Br)c1 409200914 UAOSIRORBRRYCR-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C1=O 409253399 UITAGSNQWHOEMK-DEDYPNTBSA-N 492.391 5.110 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cc(OC)ccc2OC)N[C@H]1c1cccc(Cl)c1Cl 409336151 MRDJEVMWRORKJU-NRFANRHFSA-N 495.428 5.781 0 40 JKAB CCn1c(SCc2ccc(Cl)cc2)nnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C 409343864 IBZCDQXZMNCBTH-IBGZPJMESA-N 497.879 6.678 0 40 JKAB Cc1ccc(OCc2nc(CC(C)C)c(-c3ccc(Br)cc3)cc2C(=O)O)cc1 585265688 XYSAPFJVBVIOQR-UHFFFAOYSA-N 454.364 6.295 0 40 JKAB Cc1c(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cccc1-c1ccc(OC(F)(F)F)cc1 643586873 HEUWIGIIZSLJDQ-UHFFFAOYSA-N 498.476 6.861 0 40 JKAB CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1ccc(C(F)(F)F)cc1 672621 GKIDLGUHNIJTQW-UHFFFAOYSA-N 489.490 5.602 0 40 JKAB COc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 884646 FZJIMVDLIYLRJA-UHFFFAOYSA-N 463.628 5.614 0 40 JKAB CC(=O)c1cccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)c1 920130 HRISPRUSCMYMRX-UHFFFAOYSA-N 489.475 5.215 0 40 JKAB Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 925257 CYRATFCMVOIVAP-UHFFFAOYSA-N 475.593 5.675 0 40 JKAB Cc1ccc(CN(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)cc1 1332115 MGUXHYCQZHFYFN-AREMUKBSSA-N 468.532 5.255 0 40 JKAB COc1ccc([C@H](NC(=O)CCCCCCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 1839466 TVIUGFITPOPMDT-HHHXNRCGSA-N 470.569 5.148 0 40 JKAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c(Cl)cc12 2094174 KHPSVQBDUNDOFD-NRFANRHFSA-N 499.991 5.830 0 40 JKAB biogenic O=C(Nc1cccc(Nc2nc(Cl)nc(Cl)c2Cl)c1)c1cccc(C(F)(F)F)c1 2153178 GYIOPLPAAUMDHR-UHFFFAOYSA-N 461.658 6.452 0 40 JKAB Oc1cc(OCc2ccc(Cl)cc2Cl)ccc1-c1ncnc(C(F)(F)F)c1-c1ccccc1 2194337 CVMBFMKOJDYTCL-UHFFFAOYSA-N 491.296 7.421 0 40 JKAB biogenic CCOc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(C)cc2)cc1 2242162 XRFSHYDEYIHCSU-UHFFFAOYSA-N 464.616 5.358 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 2336725 WHGXRCHZSISXMN-RPBOFIJWSA-N 456.546 5.660 0 40 JKAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc5ccccc45)c3N2)cc1 2375604 TUDTWICVNXLORY-FGZHOGPDSA-N 450.464 6.257 0 40 JKAB CCOc1cc2c(cc1OCC)[C@@H](c1ccc(OC)cc1)N(c1ccc(Br)cc1)C(=O)C2 2426517 ARKRRCQPCHGCEZ-AREMUKBSSA-N 496.401 5.934 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccc(C)cc1 2444127 LMXMERNSMVXVGD-UHFFFAOYSA-N 458.587 5.583 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(F)cc4)N3C2=S)cc1 2446646 JOQYJIUXVFVITH-UKILVPOCSA-N 499.567 5.132 0 40 JKAB Cc1cccc2c1Oc1nc(-c3ccc(F)cc3)nc(SCC(=O)N(C)c3ccccc3)c1C2 2713116 KTPGBFRBGUXHTN-UHFFFAOYSA-N 471.557 6.043 0 40 JKAB CCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)CSc1ccccc1 2764876 SBXKVUNZCARHAW-UHFFFAOYSA-N 467.656 7.010 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)cc1 2769368 HOUIGSYCZNOLIN-UHFFFAOYSA-N 462.201 6.520 0 40 JKAB Cc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2SCc2ccc(Cl)cc2)cc1C 3128569 FQPZHNIVEYLMMZ-UHFFFAOYSA-N 453.917 6.254 0 40 JKAB COc1ccc(-c2csc(NC(=O)COC(=O)CCSc3ccc(Cl)cc3)n2)cc1 3271647 GHSKVRZFTZNCOY-UHFFFAOYSA-N 462.980 5.136 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)OCc2ccc(Cl)cc2)c1C 3286443 WMTLUFHVTVZVFB-VWLOTQADSA-N 498.044 5.433 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)CSc2nnc(Nc3c(C)cccc3C)s2)c2ccccc21 3293759 YLFALCIOFOBBLB-UHFFFAOYSA-N 498.677 7.515 0 40 JKAB Cc1oc2c(cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)c1C(=O)OC(C)C 3296770 PTGLSFPFOKKUSI-UHFFFAOYSA-N 479.598 6.558 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cc2cc(Br)ccc2oc1=O 3308863 CVLWISXAGVQGKJ-UHFFFAOYSA-N 495.295 5.817 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1cccc(C)c1 3341688 ZELXAXVFFFDFMD-UHFFFAOYSA-N 483.641 6.522 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1Cl)N1C(=N2)C(O)=Nc2ccccc21 3436523 QHIPYBYALNFJAC-QFIPXVFZSA-N 474.351 6.729 0 40 JKAB O=C1c2ccccc2N[C@@H](c2ccc(OCc3ccccc3Cl)cc2)N1c1ccc(F)cc1 3663897 BQZVKTSHGIGDOU-AREMUKBSSA-N 458.920 6.829 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 3667052 NSLJHSDDSHLNFO-UHFFFAOYSA-N 465.575 6.035 0 40 JKAB C[C@H](CCc1cn(C)c2ccccc12)NC(=O)c1nnn(-c2ccc(F)cc2)c1-c1ccccc1 3765578 PCEFBLKVKKLUEZ-LJQANCHMSA-N 467.548 5.316 0 40 JKAB CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 6078162 JEKFMCZHXRVLOV-UHFFFAOYSA-N 480.678 5.084 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCC(Cc4ccccc4)CC3)cc2c1 6300954 IVRLOVUPJNKJIO-MUUNZHRXSA-N 496.659 5.291 0 40 JKAB CCOc1cccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3ccc(CC)cc23)c1 6844262 CLSOZRVLRBZABM-UHFFFAOYSA-N 461.562 6.128 0 40 JKAB c1ccc(-c2nn(-c3ccccc3)cc2[C@H]2[C@@H]3CCc4ccccc4C3=NN2c2ccccc2)cc1 8382966 NLAJOZTYARGQMC-AKGWNBJDSA-N 466.588 7.067 0 40 JKAB C[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)c2C(=O)Nc2ccccn2)C1 8742343 FSGAASOGCSIQNQ-LSDHHAIUSA-N 469.994 5.580 0 40 JKAB Cc1cc(OCCn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)ccc1Cl 8755487 MUYCRYYWTOQKTQ-FQEVSTJZSA-N 459.977 5.906 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1nc(-c2ccc(Br)cc2)cs1 8832051 JEIIISUAAUTBFQ-UHFFFAOYSA-N 471.420 6.638 0 40 JKAB O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1)c1cc2ccccc2o1 8835669 YJGNLMRYSYCPBY-UHFFFAOYSA-N 494.370 5.574 0 40 JKAB CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 8871086 OYOFUDVYWXYPBX-MRXNPFEDSA-N 494.437 5.863 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)sc2c1 8903756 JAPXZCDRBGFYKQ-NSHDSACASA-N 453.347 5.574 0 40 JKAB O=C(CSCc1ccccc1Br)NCCSCc1c(F)cccc1Cl 8952345 STTWIHJCVLZQKR-UHFFFAOYSA-N 462.837 5.524 0 40 JKAB COc1ccc([C@]2(CCNC[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@H]34)CCOC(C)(C)C2)cc1 9008580 UFWINNDKPCZSNS-HDDKXCPPSA-N 495.704 5.960 0 40 JKAB biogenic O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc2ccccc2c1 9064847 SRKTUCMRBKRKPQ-CSKARUKUSA-N 467.377 6.933 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)cc1 9112562 XWXURSKCUWTAGV-MHZLTWQESA-N 460.961 5.972 0 40 JKAB Cc1sc2nc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)[nH]c(=O)c2c1C 9120102 FJXWHZMGCDWQGX-UHFFFAOYSA-N 474.011 5.053 0 40 JKAB CCc1ccc(N2COc3ccc4c(-c5cc6ccccc6oc5=O)cc(=O)oc4c3C2)cc1 9129224 WWCGZHPHMBASFD-UHFFFAOYSA-N 451.478 5.485 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(Cl)cn1 9142408 NQHISARDKSEAFR-XBXARRHUSA-N 452.750 5.828 0 40 JKAB CCOC(=O)CSc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 9161043 GEIFSVACILNCPX-UHFFFAOYSA-N 455.561 5.006 0 40 JKAB COC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccccc2Cl)S1 9209473 UJNIWPUVWAFNMD-NRFANRHFSA-N 459.980 5.065 0 40 JKAB Cc1cccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2ccc(Br)cc2)c1 9250113 VVDLEKOMGLSYJZ-UHFFFAOYSA-N 484.419 5.752 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1 9281729 DZXBWHHNUMFUAA-SANMLTNESA-N 470.532 6.163 0 40 JKAB C[C@H](NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(S(C)(=O)=O)cc1 9336210 MFIHVZTVUMOIBK-KRWDZBQOSA-N 459.652 5.201 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OCC)c(OC)c2)N2N=CNC2=N3)cc1 9344980 LFMBLQPIDQGMHY-IZLXSDGUSA-N 496.567 5.297 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@H]3c2ccc(F)cc2)cc1 9344996 GNAKXBTVWURKSS-DQEYMECFSA-N 486.572 6.016 0 40 JKAB CC[C@@H](c1nnc(SCC(=O)NCc2ccc(Cl)cc2Cl)n1Cc1ccccc1)N(C)C 9375493 AMJSHGLYDCDFOV-FQEVSTJZSA-N 492.476 5.054 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC 9409011 ODBBQKNBSUBXJU-HHHXNRCGSA-N 487.556 5.698 0 40 JKAB Cc1ccc(OCc2nnc(SCc3ccc(Cl)cc3Cl)n2Cc2ccco2)cc1 9498527 KFFKOBOFFYSKCG-UHFFFAOYSA-N 460.386 6.406 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2Sc2ccccc2)n1C 9502047 AUILUHPQIBGCRL-UHFFFAOYSA-N 462.600 5.373 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2c(-c3nnc(C)o3)cc3ccccc32)cc1 9573843 RHLPWHZPVGNILP-QHCPKHFHSA-N 497.580 5.448 0 40 JKAB COc1ccc(-c2nc3ccc(Cc4ccc5nc(-c6ccc(OC)cc6)oc5c4)cc3o2)cc1 9581555 CMSGFOPSXISIBX-UHFFFAOYSA-N 462.505 6.911 0 40 JKAB Cc1ccc(-c2nc(COC(=O)c3ccccc3SCC(=O)N3CCCC3)cs2)cc1 9638518 OEADJTORQCIREK-UHFFFAOYSA-N 452.601 5.190 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1)Nc1ccc(Cl)cc1 9834207 LIURBGYBFDFYFY-UHFFFAOYSA-N 461.930 5.516 0 40 JKAB CCOC(=O)c1cc(NCc2cccc(OC)c2OCc2ccccc2F)ccc1N1CCOCC1 9907732 HNCPKKPUQJZXCX-UHFFFAOYSA-N 494.563 5.039 0 40 JKAB O=C1CCCCCN1Cc1nnc(Sc2ncnc3cc(-c4ccc(Cl)cc4)sc23)o1 9983014 CHEWYOOYESVHLS-UHFFFAOYSA-N 471.995 5.449 0 40 JKAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)c3)nn12 10010310 KYLXOICEKKLTGR-UHFFFAOYSA-N 479.949 5.590 0 40 JKAB Cc1ccc2oc(-c3cc(NC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)ccc3O)nc2c1 10035197 VUNLRVBUBFFUIH-UHFFFAOYSA-N 475.614 5.928 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nc2c1 10119714 FMTYWMJIVATJJG-UHFFFAOYSA-N 455.739 6.725 0 40 JKAB Cc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 10362250 AGSXTXKBRPZNMX-UHFFFAOYSA-N 463.386 5.674 0 40 JKAB CCOc1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(C)c3)N2C1=O 11692298 ZRJXCFCWWFAKEA-JYFHCDHNSA-N 451.526 5.358 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OCC(=O)Nc1ccc(C)cc1 11865102 SJBFMVMCLHOWOW-UHFFFAOYSA-N 471.509 5.120 0 40 JKAB biogenic CC1=NN(c2ccccc2)[C@@]2(C1)SCC(=O)N2c1ccc(Oc2ccc(Cl)cc2Cl)cc1 12416840 JIRLYZBAOGVTIG-DEOSSOPVSA-N 484.408 6.806 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1 12476973 CUQLKUKUPIKPJY-SANMLTNESA-N 477.630 5.308 0 40 JKAB Cc1noc(CSc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)cc2)n1 12514745 JPLJLHIYOKWCDE-UHFFFAOYSA-N 462.497 5.542 0 40 JKAB COc1ccc2c(-c3ccccc3)cc(S[C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)nc2c1 12528832 ZMCIEMOFJUMFQI-GDLZYMKVSA-N 494.591 7.522 0 40 JKAB COC(=O)c1ccc(COc2ccccc2/C=C2\OC(=O)C(c3ccccc3)=C2c2ccccc2)cc1 12551267 NJQKSFRUKNKMFY-RRAHZORUSA-N 488.539 6.561 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCN(c2ccccc2Cl)CC1 12562030 PFNUJONEBNPYLR-UHFFFAOYSA-N 464.780 5.583 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)c3ccccc3S[C@@H]3CCS(=O)(=O)C3)cc2)cc1 12568419 DLFTZNZBGHLXSF-OAQYLSRUSA-N 453.585 5.319 0 40 JKAB COc1ccc2c(Cl)c(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccccc3)sc2c1Cl 12624652 KDYDPFIOSJNFFG-OAQYLSRUSA-N 471.361 6.998 0 40 JKAB COc1ccc(C(=O)OCc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCCc2ccccc21 12638565 ZYDXXGKBLFHIFZ-UHFFFAOYSA-N 493.625 5.491 0 40 JKAB CCn1c(SCc2nc(-c3cccs3)no2)nc2scc(-c3ccccc3)c2c1=O 12791323 WLHDFGDTTOYQCR-UHFFFAOYSA-N 452.586 5.549 0 40 JKAB CCc1ccc(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)cc1 13038090 UZNLGCFJWLQIMY-UHFFFAOYSA-N 451.519 5.159 0 40 JKAB COc1ccc(CN(C)Cn2nc(COc3ccccc3F)n(-c3ccccc3)c2=S)cc1 13072643 AJOVBMNRNFKSNM-UHFFFAOYSA-N 464.566 5.219 0 40 JKAB Cc1cc(C)c2cc(CN(C3CCCC3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 13499059 DACGOHNBMDDMDT-MHZLTWQESA-N 484.648 5.322 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500788 PTVOMBVUQRGXCV-AREMUKBSSA-N 484.648 5.872 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13501123 FTGGCISFBUTVQQ-DEOSSOPVSA-N 462.642 5.614 0 40 JKAB CCOc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)c1ccccn1 13502102 DHRZHQUAZFKOOV-MHZLTWQESA-N 471.601 5.313 0 40 JKAB CC(C)(C)c1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)C4CCCCC4)cc3c2=O)cc1 13513550 RGCBBJWNFYYJNH-UHFFFAOYSA-N 457.618 6.139 0 40 JKAB COc1cccc(-n2c(/C=C/c3ccc(C)cc3)nc3ccc(I)cc3c2=O)c1 13617149 CQFNVQNUTCUAHS-JLHYYAGUSA-N 494.332 5.478 0 40 JKAB FC(F)(F)c1cc(-c2ccc3ccccc3c2)nc2cc(-c3nc(-c4ccccc4)no3)nn12 13643093 HRWQWHHTPZHXAK-UHFFFAOYSA-N 457.415 6.285 0 40 JKAB C[C@H](NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(C(C)(C)C)cc1 13675947 LTRGMHDFLYAKSD-SFHVURJKSA-N 450.604 5.304 0 40 JKAB CCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 13810343 VETRCSQNNFPDMR-VPUSJEBWSA-N 491.429 7.179 0 40 JKAB COc1cc2c(cc1OC)[C@H]1CCCC[C@H]1O[C@@H]2c1ccc(OCc2ccccc2)c(OC)c1 13858036 PQXALHVYEZOXGK-RLACGHOJSA-N 460.570 6.437 0 40 JKAB COc1ccccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)Nc1cccc2ccccc12 13893133 VCJXMECXKOOWSP-IKPAITLHSA-N 499.364 6.842 0 40 JKAB COc1ccc(N(C=O)[C@H](C(=O)Nc2c(C)cccc2C)c2ccc(Br)cc2)cc1 13943952 WJBZZJLSUGVMTC-QHCPKHFHSA-N 467.363 5.417 0 40 JKAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc3c(c2)OCCCO3)cc1 14119152 FKCZXTUAUGGJMM-UHFFFAOYSA-N 455.514 5.021 0 40 JKAB COc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)cc3)nc2c1 14275505 QWIBUTOJCKMGAQ-UHFFFAOYSA-N 493.588 6.149 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)c2C(N)=O)C1 14276496 DCUJLOVSPMEDGJ-SNVBAGLBSA-N 484.474 5.432 0 40 JKAB COc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 14397544 FYFJUNDECQZPSG-SFHVURJKSA-N 476.554 5.055 0 40 JKAB C[C@@H](Sc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)C(=O)Nc1cccc2ccccc12 15277716 ZBYUEPJEAKOPAP-QGZVFWFLSA-N 497.645 6.597 0 40 JKAB CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCC(C)CC2)sc2c1CCCCC2 15946752 IQPSBPZKJQILFV-UHFFFAOYSA-N 453.652 5.502 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C(C)C)cc3)n2)cc1Br 16575814 QHPKXKKJFHHFJY-UHFFFAOYSA-N 490.448 5.831 0 40 JKAB CC(C)c1ccc2oc(-c3cc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3Cl)nc2c1 16575970 VIKPREGYJDZMIN-RVDMUPIBSA-N 482.967 8.184 0 40 JKAB CCOc1cc(CNCCc2ccccc2F)cc(Br)c1OCc1ccccc1 16688618 FNTZVZMJXQSLOK-UHFFFAOYSA-N 458.371 5.898 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)ccc1OCCC(C)C 16737128 ANVUVKPPIDFVAF-SANMLTNESA-N 484.552 5.680 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1OC 16753512 ZRTVUUMIYHHYOU-VWLOTQADSA-N 470.525 5.121 0 40 JKAB CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccccc2OCc2ccc(Cl)cc2)n2ncnc2N1 17086339 YPMPQHTWVXRNFG-RUZDIDTESA-N 485.975 5.116 0 40 JKAB CCN(CC)C(=S)S[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccccc1 19202403 ZNYNAFPXZUUXLD-RBUKOAKNSA-N 450.423 5.494 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1)c1ccc(C)cc1 20042213 TXQPBPMXRKYTBF-VWLOTQADSA-N 450.604 5.151 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccc(C(C)C)cc2)cc1 20059175 SCNDIBJBEBCWHV-OAQYLSRUSA-N 450.604 5.191 0 40 JKAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 20458729 AFABVMKEDBUPFY-QFIPXVFZSA-N 472.994 5.554 0 40 JKAB CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(C)c(C)c3)c2=O)OCCO4)cc1 20940188 SSGISCSLVZANGY-UHFFFAOYSA-N 497.595 5.203 0 40 JKAB Clc1ccccc1COc1ccccc1CNCCCSc1nnnn1-c1ccccc1 22108750 OKEDXAJENBAVGV-UHFFFAOYSA-N 466.010 5.167 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2cc(C)ccc2C)cc1 22275491 ZETKKTPWUXMYBZ-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1C 22606187 FPJVCHZAXFLBAN-PMACEKPBSA-N 480.605 5.382 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(I)c(C)n3)o2)cc1Cl 22715390 YIOVKQBDFSZECH-UXBLZVDNSA-N 478.717 5.868 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4cccc(Cl)c4)cc3n2)cc1 22818702 QOPLCYGYJDGQMO-UHFFFAOYSA-N 498.439 6.197 0 40 JKAB CC(C)N1CCc2c(sc(NC(=O)Cc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1 22997128 ZEUUJRFQLVULCM-UHFFFAOYSA-N 465.619 6.112 0 40 JKAB O=C(COc1ccc(Oc2ccccn2)cc1)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 23056246 QBYPPCXLQZANDI-UHFFFAOYSA-N 471.435 5.259 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1)Nc1ccc(F)cc1 27530842 HNZVXWIBGDZVPN-UHFFFAOYSA-N 481.530 5.117 0 40 JKAB Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)[C@H](C)n1nc(C(F)(F)F)c(Cl)c1C 28230285 CLCDAGLGSBHNRI-LBPRGKRZSA-N 492.304 5.718 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2oc3cc(C)c(C)cc3c2C)c2c[nH]c3ccccc23)cc1 28287907 MFNQYKIGTJODFA-XMMPIXPASA-N 452.554 6.410 0 40 JKAB O=C(CSc1nnc(Cc2cccc3ccccc23)n1-c1ccccc1)c1ccc2c(c1)OCCO2 30836438 ZGNRGJMQRFCTNF-UHFFFAOYSA-N 493.588 5.758 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 30858512 HDJAJMNBIOQMKS-UHFFFAOYSA-N 487.474 5.430 0 40 JKAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 30863112 JVTVKNNKWAQUAH-XMMPIXPASA-N 482.602 5.217 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1nn(Cc2ccccc2F)cc1Br 32609980 CWHAOQPRTZFCCY-UHFFFAOYSA-N 473.129 5.157 0 40 JKAB CCCC/N=C1\S/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1CCCC 35041973 MFPJIAOGIKOGEC-UDGIJHFQSA-N 451.419 7.126 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)NC[C@H]2CCC[C@H](CNC(=O)Nc3ccc([C@H](C)CC)cc3)C2)cc1 35193926 PSNUTZZEFQNGOL-KIHHCIJBSA-N 492.708 7.463 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 38614025 HWVAWHHNNDOXDU-PTHRTHQKSA-N 470.782 8.986 0 40 JKAB O=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)Nc1ccccc1C(F)(F)F 38714503 IWSPRZIFPOYADA-UHFFFAOYSA-N 475.492 5.096 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccc(Cl)cc1 39857490 VTGUJDJQLBOAAF-UCQKPKSFSA-N 481.957 6.177 0 40 JKAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 44886646 LHEUELATCQYLAD-NRFANRHFSA-N 458.967 5.245 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 44903430 IMPGGKMXKVCUEH-QHCPKHFHSA-N 456.995 5.111 0 40 JKAB O=C1S/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C(=O)N1c1ccccc1 59418144 BRDRDSNSWPHWLR-FYJGNVAPSA-N 484.346 6.408 0 40 JKAB COc1ccc(OC)c(C(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)c1 67206687 XOYLMDGVDHQIGK-UHFFFAOYSA-N 473.554 5.117 0 40 JKAB Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)COc4cc(C)c(Cl)c(C)c4)c(C)c3s2)n1 72228848 ZMUWIASOCRVEDB-UHFFFAOYSA-N 469.010 6.003 0 40 JKAB c1ccc(-c2nc3ccccc3n2Cc2nnc3sc(C45CC6CC(CC(C6)C4)C5)nn23)nc1 95471836 GDBNNLJZEFKOHM-UHFFFAOYSA-N 467.602 5.114 0 40 JKAB CC(=O)N(c1nc(/C=C2/N=C(c3ccc(C)c(C)c3)OC2=O)cs1)c1ccc(F)cc1F 96635140 NVWMUJVXBAXRLT-VXLYETTFSA-N 453.470 5.067 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)Nc1ccc(F)cc1F 97642876 UJCATBOJWRICIX-QINSGFPZSA-N 460.436 5.388 0 40 JKAB CC[C@@H]1CCCCN1C(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 101191658 SXVVVGYHRLCGQG-MBNYWOFBSA-N 491.377 5.772 0 40 JKAB Cc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3n2)cc1 108247565 SANJVXSHUBGSHN-UHFFFAOYSA-N 456.933 6.511 0 40 JKAB COc1cc(-c2cc(C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c3ccccc3n2)cc(OC)c1OC 108914345 JVBCGXWWTSCWOO-NTLWEQJWSA-N 460.574 5.482 0 40 JKAB O=C1[C@H]2CC[C@H](c3ccccc3)C[C@@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 137536262 YVSVXKPWJPJXJM-HSQYWUDLSA-N 466.364 6.859 0 40 JKAB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc(C)c4)C3=O)o2)ccc1Cl 214623729 QBXGVFCNTFDZFZ-CIAFOILYSA-N 467.930 5.932 0 40 JKAB Cc1ccc(-c2nn3c(C(F)(F)F)cc(-c4ccc(OC(C)C)cc4)nc3c2Br)cc1 215881016 LWBTVIXMKCKPGO-UHFFFAOYSA-N 490.323 6.940 0 40 JKAB CCOc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)n2)cc1 219706087 AKIARUJAELRJOT-UHFFFAOYSA-N 474.517 5.266 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 222788996 TYFHLQTZSXNAEC-RUZDIDTESA-N 483.439 5.539 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1)S(C)(=O)=O 222927819 MKJXZJUQZJWGJZ-NRFANRHFSA-N 476.642 5.331 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1C1CCCCC1 223086625 CFNXHYHSHAWPBC-XZOQPEGZSA-N 459.644 5.787 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2C)c1 223241892 SNQYXMSSUZBGAE-UHFFFAOYSA-N 476.520 5.361 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 223285307 ZMEPJZUYQMGPJJ-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223285697 LZNZZUJWRZZXLK-IBGZPJMESA-N 495.516 6.177 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 223313236 OEOIIVIGEXYTFW-FQEVSTJZSA-N 471.812 5.359 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 223314152 FMDKDOZGMVIOQJ-AREMUKBSSA-N 495.088 5.658 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1C[C@@H]1CCCO1 223322558 NBGCLNKSJFLVOH-HSQYWUDLSA-N 484.419 5.256 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223437937 VTWFUPYRPKTFQN-JWQCQUIFSA-N 485.565 5.221 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 223465873 PXMSJYCRHQHAIQ-IBGZPJMESA-N 477.070 5.555 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1cccnc1 223476127 GFQLKRVCLYETEE-PKTZIBPZSA-N 481.408 6.216 0 40 JKAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 223557814 HHIUFZMNIAHXOF-SFHVURJKSA-N 481.489 5.603 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 223713930 CKSOAFBCEHDNCU-AJTFRIOCSA-N 492.660 5.863 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 223831044 RHEGKRJKZHMKGS-INIZCTEOSA-N 465.446 5.562 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 223868939 YFZUKMVDMJTNOR-KRWDZBQOSA-N 463.018 5.437 0 40 JKAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1COc1ccc(C(C)(C)C)cc1 224178610 OZAOJFOAZBCSMW-UHFFFAOYSA-N 472.412 6.809 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 224331377 TUEYQQMKVWOTSY-RUZDIDTESA-N 499.051 5.738 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224408320 UHHXBGZAEAHMFH-IBGZPJMESA-N 491.503 6.413 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224417397 KDLMAKMPBHPHMP-AREMUKBSSA-N 460.593 5.231 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccccc3OC)c2)cc1 224582498 XHTZJLUVGXTWQH-UHFFFAOYSA-N 477.557 5.882 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1cccc2ccccc12 224683606 SGBDBTJLDVWQGB-UHFFFAOYSA-N 473.598 5.011 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cc(C)n(C)c3C)cc2)cc1 224701111 RHIHTCKROONBRS-KAYWLYCHSA-N 468.626 6.315 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224727862 BXSBWFGRDCPDIG-FQEVSTJZSA-N 499.493 5.981 0 40 JKAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccc(OC)cc2)cc1 224756225 XWCCUQADWVTESC-CLJLJLNGSA-N 470.598 5.881 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224781147 NAOHQZKYOALMIB-FQEVSTJZSA-N 471.041 5.708 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224835955 HYTWWFCLUVEQCG-SSEXGKCCSA-N 498.711 6.390 0 40 JKAB COc1cccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4cccc(Cl)c4)CC3)o2)c1 224903197 UMFATZZIHQMDTF-UHFFFAOYSA-N 473.960 5.633 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224943998 RPXYPVABIULVAJ-UHFFFAOYSA-N 463.331 6.340 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1C1CCCC1 225023249 IIDUTANULOYXDZ-VXKWHMMOSA-N 467.436 5.550 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225088981 PMUPPSZEQWANKJ-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225238929 NTXHMLBTJUXWIM-WOJBJXKFSA-N 489.591 5.051 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 225305527 PZWYAWRIWLBVOM-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1 225335227 WTPWKUBUJVWUSV-VQTJNVASSA-N 474.449 5.870 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1 225370316 GBVHMUXSDKQHLL-MUUNZHRXSA-N 488.603 5.294 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccc(C)cc1C 225641332 LPWDSKRXLWJBIR-AREMUKBSSA-N 478.658 5.768 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)c(C)c1 225650671 AYBJMTIUKYGHNR-GDLZYMKVSA-N 486.656 5.411 0 40 JKAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccc(Cl)c(Cl)c3)ccc21 225706703 XISBYXWQXHBRBX-UHFFFAOYSA-N 491.487 5.162 0 40 JKAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)NCc1ccc(Cl)cc1Cl 225830926 CAYJRBPAACHQLS-UHFFFAOYSA-N 452.341 5.959 0 40 JKAB FC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225935837 XNQGDWLYMXRFGJ-UHFFFAOYSA-N 477.943 5.198 0 40 JKAB Fc1ccc(CCCNC(=S)Nc2nc(Oc3ccccc3)cc(Oc3ccccc3)n2)cc1 225969156 KGRFBYDUFKPNAI-UHFFFAOYSA-N 474.561 6.120 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(Cl)cc(Sc2ncccn2)n1 225984672 QQYNJPKNESJAET-UHFFFAOYSA-N 471.055 5.260 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257210414 BUMSNTAQLNEJPU-JOCHJYFZSA-N 457.921 5.357 0 40 JKAB CC(C)c1ccc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(Cc3ccccc3)n2)c1 257295005 QWOXSDKXIIRONJ-UHFFFAOYSA-N 460.961 6.506 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cc(-c4cccc(F)c4)no3)o2)c1 257298843 RNLXKDJXBOBJBD-QHCPKHFHSA-N 461.493 5.436 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(C)cc3)c2)cc1 408554034 BFGSFUIGVLSBDN-UHFFFAOYSA-N 452.576 5.399 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(C)c3C)cc3cc(Cl)ccc32)cc1C 408580450 QSXBDIRIPFTVNT-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2ccc(Cl)cc2C)cc1 408619931 OTCHLNZGFKDVBM-UHFFFAOYSA-N 463.043 5.381 0 40 JKAB COc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(C)c(C)c3)n2)cc1 408694796 MMQVPNCKGFOBDH-UHFFFAOYSA-N 477.362 5.575 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3C)n2)cc1 408696148 WTLCSGSLWQIUIB-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB CCOc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)cc1 408697310 ITSAPHAVKOTGNT-UHFFFAOYSA-N 496.350 5.680 0 40 JKAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(C)c(Cl)c3)n2)c1 408698289 OSVXGUYIKFJWMF-UHFFFAOYSA-N 483.355 5.819 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2ccc(F)cc2)c1 408698717 RUSOTCRVSSEFOG-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cc1 408999291 QPCXVVUJFRLADC-VWLOTQADSA-N 485.646 5.162 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Br)c1OCc1ccccc1 409121584 YQPBRYOXLCKTLE-UHFFFAOYSA-N 490.397 7.441 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409141893 JNJGNMAPBJLISU-UHFFFAOYSA-N 491.440 6.007 0 40 JKAB CCOc1cc(OCC)c(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409144157 IJZCYWLYKNAVCJ-SFHVURJKSA-N 484.799 5.711 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc(Cl)c1OCC 409155691 MBHZQJQKJLWGQD-VCHYOVAHSA-N 495.384 5.466 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 409179446 NTTUYVWNLSTIPU-UHFFFAOYSA-N 493.412 5.453 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)O[C@H](C(=O)c2ccc(C)cc2)c2ccccc2)cc1 409180016 UIVSPRULGOGVSC-LJAQVGFWSA-N 466.533 6.364 0 40 JKAB Fc1ccccc1COc1ccc(CNc2ccc(Br)cc2)cc1Br 409207114 PHENPNDHJWAIPN-UHFFFAOYSA-N 465.160 6.542 0 40 JKAB Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1 409212553 QQCKWSAYYLAXAO-ULJHMMPZSA-N 472.566 5.292 0 40 JKAB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)o2)c1 409231204 ISTBDCHSWZTEGK-UDWIEESQSA-N 453.903 5.936 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C 409342353 BNFAAADVDINOLG-UHFFFAOYSA-N 471.380 5.284 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)o1 409352376 VNTKCKSYQCQTPD-UHFFFAOYSA-N 472.781 5.956 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3F)C2=O)c1C 409355742 KQVSCIOGCZKJCN-ZVHZXABRSA-N 490.556 5.697 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)c(C)c2)cc1 409379958 CZQYAUDTXHPQLH-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1ccc(C(=O)N2CCCN(CC(C)C)CCCN(C(=O)CC(C)C)c3ccc(F)cc3C2)cn1 643572669 MISCVZGSRYZGEM-UHFFFAOYSA-N 496.671 5.302 0 40 JKAB COc1ccc([C@@H](NC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(C)C)cc1OC 1547199378 VUKYGCWKRDSUIU-VPZBFSRCSA-N 467.654 5.006 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 687430 AYCQAGVWKRIHSX-HSZRJFAPSA-N 493.677 5.390 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 868951 KGNIWKYDFZBZTA-UHFFFAOYSA-N 492.475 5.375 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 907824 MSZMPWJMTIVISG-UHFFFAOYSA-N 471.626 5.943 0 40 JKAB Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1 925258 ACRTYKJLERMIKD-UHFFFAOYSA-N 475.593 5.675 0 40 JKAB Cc1ccc(N(Cc2ccco2)C(=O)COc2ccc(Br)cc2Br)cc1 958707 OFEMCCNJQKPTKY-UHFFFAOYSA-N 479.168 5.725 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c3ccccc3n2)cc1 996281 FLWFULKCLGIBPG-UHFFFAOYSA-N 457.961 5.526 0 40 JKAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4C(F)(F)F)n12)CCCC3 1372247 OSLSVXFVOJMVQP-UHFFFAOYSA-N 477.537 5.276 0 40 JKAB CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc(C(=O)OC2CCCCC2)cc1 1778656 ZFKHJSMDGRMVMO-UHFFFAOYSA-N 476.529 5.431 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2ncnc3sc4c(c23)CCCC4)C1=O 1802677 QLURUBJLHKRHRG-SFHVURJKSA-N 472.035 5.537 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)COc1cc(C)ccc1C(C)C 1944063 NRJRTDVMOCEEJG-UHFFFAOYSA-N 465.615 6.658 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccc(C)cc2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 2061262 WPQJGPSYBACLFV-UHFFFAOYSA-N 475.566 5.850 0 40 JKAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)Nc2ccccc2)cc1OC 2092326 NIQFJQXCCDPEMM-UHFFFAOYSA-N 473.529 5.504 0 40 JKAB biogenic CCOC(=O)c1ccc(Oc2c(C)oc3cc(OCC(=O)c4ccc(OC)cc4)ccc3c2=O)cc1 2104403 SIHKFDTVVCDTEY-UHFFFAOYSA-N 488.492 5.341 0 40 JKAB biogenic COc1cccc2cc(-c3cc(=O)oc4cc(OC/C=C/c5ccccc5)ccc34)c(=O)oc12 2129066 YAOCHFKWOOLRKT-RMKNXTFCSA-N 452.462 5.667 0 40 JKAB biogenic CCCCOc1ccccc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)Nc1ccc(C)cc1 2143087 XTMDMPIRFQWHDI-AREMUKBSSA-N 471.626 5.743 0 40 JKAB O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1sc2ccccc2c1Cl 2236178 SANJLFRAEZHORU-UHFFFAOYSA-N 466.415 5.172 0 40 JKAB aggregator CCc1ccc([C@@]2(C)CC(C)(C)N(C(=O)c3ccc(Cl)c(Cl)c3)c3ccccc32)cc1 2270257 BDKHPOPITOFTEC-HHHXNRCGSA-N 452.425 7.691 0 40 JKAB CN1c2ccccc2[C@@]2(C)CCCC3=Cc4cc(Br)cc(Br)c4O[C@]312 2270721 YOCLJBQFSJNPDF-RTWAWAEBSA-N 461.197 6.275 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C(N)=O)C1 2417067 YTQHAXCYAIRPOJ-JTQLQIEISA-N 481.470 6.772 0 40 JKAB COc1ccccc1[C@@H]1c2c(oc3ccc(Br)cc3c2=O)C(=O)N1c1nc(C)c(C)s1 2429348 QXZYVSYQQYQDHU-LJQANCHMSA-N 497.370 5.387 0 40 JKAB Cn1c(COc2ccc(SC(F)(F)F)cc2)c(Br)c(=O)n1-c1ccccc1 2575584 HHZDJWUHDHTDFA-UHFFFAOYSA-N 459.287 5.129 0 40 JKAB CCOc1ccc(CCNc2nc3c(-c4cccc(Cl)c4)nnn3c3ccccc23)cc1OCC 2693086 NSLPDDOSPPZZFB-UHFFFAOYSA-N 487.991 6.050 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)c1C 2720858 CCJUGOXGSGGHPR-UHFFFAOYSA-N 472.545 5.354 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2cccs2)oc1SCc1ccccc1F 2721786 UIEPLZUFPHPLPX-UHFFFAOYSA-N 465.980 6.321 0 40 JKAB aggregator O=C(NCCc1c[nH]c2ccccc12)c1ccc(CNc2nc(=S)[nH]c3ccccc23)cc1 2948973 GOFVKZANRUUXOU-UHFFFAOYSA-N 453.571 5.358 0 40 JKAB CCC[C@H](CC)CN1C(C)=CC(=C(c2nc3ccccc3s2)c2nc3ccccc3s2)C=C1C 3176598 OAKVLWHTXPZMLI-NRFANRHFSA-N 485.722 8.657 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)c1 3228139 HYOPVLNEQWDRJQ-UHFFFAOYSA-N 486.380 5.432 0 40 JKAB CN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 3244407 OORJLYNEBGFCCU-UHFFFAOYSA-N 456.514 5.560 0 40 JKAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2ccccc2Cc2ccccc2)cc1 3278311 JDKCTMVPNWZKTF-UHFFFAOYSA-N 474.629 7.558 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(SC(F)F)cc2)nnc1-c1ccc(C(C)(C)C)cc1 3303216 FNTWOHHKBMRUPB-UHFFFAOYSA-N 462.591 5.825 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1ccccc1OC(F)F 3340245 MOKYNLNELPSGQF-UHFFFAOYSA-N 452.482 6.341 0 40 JKAB COc1ccc(OC)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)c1 3431041 XNFLQYBZEBMXHL-UHFFFAOYSA-N 495.384 5.088 0 40 JKAB O=C(Oc1ccccc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 3654091 PAMBYSJRAKOFQE-UHFFFAOYSA-N 496.349 5.556 0 40 JKAB CC(C)Oc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C 3959527 AHKCPYNYHYVHPY-JOCHJYFZSA-N 489.971 5.450 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 6016580 QLJVDJXUZWERLS-UHFFFAOYSA-N 482.565 5.307 0 40 JKAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1cc(C)c2ccccc2n1 6159238 HVIUFCWABFTPJA-UHFFFAOYSA-N 480.586 6.318 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 6196676 SAVZGFVGKXMWQO-IBGZPJMESA-N 489.616 5.704 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)C[C@H](C(C)C)OC3 8432654 RSNXXZFERDFBBF-LJQANCHMSA-N 486.659 5.370 0 40 JKAB O=C(Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCC2)c1ccc(Br)cc1 8445651 RGEYKDJCFYBZID-UHFFFAOYSA-N 491.410 6.657 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OCC 8590364 IAHGMSHNIATLIN-RUZDIDTESA-N 470.525 5.434 0 40 JKAB CCCCCN(CCCCC)C[C@@H](O)c1cc(-c2ccccc2)nc2c(Cl)cc(Cl)cc12 8667848 RGDJCAMQOHDLKH-AREMUKBSSA-N 473.488 7.924 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1F)c1ccccc1F 8810691 HFQKZAQPXFCMSU-UHFFFAOYSA-N 490.837 5.690 0 40 JKAB O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc(-c2ccccc2)cc1 8831889 RZIRMTMUUXVMHY-UHFFFAOYSA-N 459.332 7.721 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O 8871358 ITBMDFGKUAJPPJ-NRFANRHFSA-N 482.584 5.007 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 8900039 QKHJCHBRLFHNAS-UHFFFAOYSA-N 476.463 6.660 0 40 JKAB CC[C@H](C)c1ccccc1OCCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 8985759 OKNDOLUGCDISNT-KFBSOOBASA-N 484.621 5.818 0 40 JKAB CCOc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3-c3ccc(C)cc3)n2)cc1 9185123 PLEHWUJQFPVUID-UHFFFAOYSA-N 469.570 5.984 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4Br)cc3)CC2)cc1 9192305 DMQFKUSNGDVQNZ-UHFFFAOYSA-N 492.417 5.226 0 40 JKAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 9192477 PXSBOFFPANTTHJ-VJBWXMMDSA-N 467.352 5.607 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(Cl)cc2)c(C)c1 9231987 TWRBZRXPFDCFPO-UHFFFAOYSA-N 498.073 6.374 0 40 JKAB COc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(Br)c1OCc1cccc2ccccc12 9235111 NLELEEWWIOBTOG-UHFFFAOYSA-N 487.353 6.093 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)CN2CCC[C@@H]2c2cccs2)c1C(=O)N1CCOCC1 9257557 AWHNFQYFOWQNER-HXUWFJFHSA-N 495.670 5.033 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Sc4nc5ccccc5[nH]4)o3)C2=O)cc1 9260820 JUTNDAXBFNYSLA-XDHOZWIPSA-N 490.566 5.291 0 40 JKAB CCOc1cc(-c2ccc(OC)c(OC)c2)c/c(=N\c2ccc(C)cc2C)c2c(C)oc(C)c12 9316089 CZJBGJWVHXSHIB-BGABXYSRSA-N 457.570 6.982 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)ccc3Cl)s2)c1 9365081 UTOWKQZHOMNOJT-UHFFFAOYSA-N 467.403 5.445 0 40 JKAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1cnc(Cl)c(Cl)c1 9403217 QAHQTEJKFIKKFD-KRWDZBQOSA-N 478.719 5.170 0 40 JKAB CC(C)c1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)c2c1 9430900 HCVCJSOGPWVLFT-SFHVURJKSA-N 454.592 5.158 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2-c2ccc(C)cc2)cc1OC 9512798 WPUKICMTPQCRIT-UHFFFAOYSA-N 459.571 5.800 0 40 JKAB Cc1ccn2cc(-c3ccc(NS(=O)(=O)c4ccc(Oc5ccccc5)cc4)cc3)nc2n1 9572173 PFESFJOVIYKWSC-UHFFFAOYSA-N 456.527 5.298 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@@H]1c1ccc(C)cc1 9597527 BAHDZGKSLGLYCT-RUZDIDTESA-N 497.624 5.815 0 40 JKAB Cc1nc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(Cl)cc1Cl 9738626 FLPAFKDKVHWBKN-UHFFFAOYSA-N 473.389 5.502 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCCC4)cc3)cc2)c1 10369894 WXWBTDMKABIMRW-UHFFFAOYSA-N 463.603 5.034 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Cl)c(C(F)(F)F)c2)s1)[C@H]1COc2ccccc2C1 11689962 OGMYYENGYKGUCK-CQSZACIVSA-N 452.885 5.596 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 12482647 XVXGOSAYPHDUQN-MHZLTWQESA-N 478.633 5.957 0 40 JKAB Cc1ccc([P@](=Nc2ccc(C)c(Cl)c2)(Oc2cccc(Br)c2)C(C)(C)C)o1 12575349 MDOALXZZGZIIHK-NDEPHWFRSA-N 480.770 8.263 0 40 JKAB Cc1ccc(C)c(N(C(=O)c2cnn(C(C)C)c2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 12644991 SGPHRUUHODVESU-SANMLTNESA-N 458.606 5.528 0 40 JKAB COc1ccc(C(=O)N2CCC(C(=O)N(C)Cc3ccc(Cl)c(Cl)c3)CC2)c2ccccc12 12887907 JEDWDNDBNMVEPI-UHFFFAOYSA-N 485.411 5.666 0 40 JKAB O=C(CSc1nc(-c2cccs2)n[nH]1)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 13015404 WYUAWNMXJHNAJV-XBXARRHUSA-N 490.610 5.143 0 40 JKAB CCOc1ccc(C(=O)c2ccccc2C(=O)O[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1OCC 13023981 NRZQSQLQHROWCV-LJQANCHMSA-N 499.563 5.933 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(C3CC3)n2Cc2ccccc2)c2ccccc2)cc1 13110209 PZWIHCKNPBOLHV-DEOSSOPVSA-N 454.599 5.984 0 40 JKAB Clc1ccccc1OCc1nnc(SCc2csc(-c3cccs3)n2)n1C1CC1 13120672 NYLAQWSHHAMTQH-UHFFFAOYSA-N 461.037 6.323 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2cc(Cl)ccc2Cl)sc2c1CC[C@H](C)C2 13134026 PNRCFUIDYLIEMJ-NWDGAFQWSA-N 472.459 6.476 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)[C@@H](c3ccco3)C2)cc1 13148829 VMXLLSSTMGOFEQ-HSZRJFAPSA-N 499.596 5.216 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)Nc1ccc(F)cc1 13150030 UIGWFNPDSHBJAY-ICFOKQHNSA-N 456.473 5.639 0 40 JKAB Cc1cccc2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc(-c3ccccc3)nc12 13400433 UUZHDRMUYMBVSW-UHFFFAOYSA-N 453.489 6.355 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494780 CUHNKZOOZAAMHF-VWLOTQADSA-N 472.637 5.430 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494949 JECPVYSDZFBVRQ-DEOSSOPVSA-N 474.584 5.231 0 40 JKAB Cc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)[C@@H](c2nnnn2C(C)(C)C)C(C)C)cc1 13500215 ILKUMSBLCVSTCH-RUZDIDTESA-N 472.637 5.286 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500817 STCAEBOFZCCEOT-MHZLTWQESA-N 484.648 5.790 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2Cl)C(=O)c2ccccn2)c1 13502243 JTTPGRIKLVXEBR-AREMUKBSSA-N 492.019 5.576 0 40 JKAB CCC1=NN(c2ccccc2)[C@]2(SC(c3ccccc3)=NN2c2ccccc2)c2ccccc21 13658331 APJUFKNIDZFXMG-GDLZYMKVSA-N 460.606 7.046 0 40 JKAB CCCCOc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1OCC 14122146 IUOGAGDUBZZKLM-UHFFFAOYSA-N 488.650 5.390 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1OCc1ccccc1 14132029 YXVSCECWOCBWRF-MTDXEUNCSA-N 495.600 7.054 0 40 JKAB COc1cc(NC(=O)COc2ccc(Cl)cc2Cl)ccc1NC(=O)c1cccs1 14272994 KUGWIGMHBHVUJU-UHFFFAOYSA-N 451.331 5.333 0 40 JKAB O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccc(-c2cccc(Cl)c2)o1 14278393 AYYRVUAJLZGYMZ-UHFFFAOYSA-N 494.732 6.818 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4cccc5ccccc45)cc3n2)c(C)c1 14278584 AWXDENUKFCDNHC-UHFFFAOYSA-N 493.611 6.054 0 40 JKAB Cc1c(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 14357682 FETHIABTNJWOFL-WFASDCNBSA-N 496.576 6.204 0 40 JKAB COc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1OC1CCCC1 15082707 PTUHDOPPYGRMNC-GOSISDBHSA-N 481.545 6.057 0 40 JKAB CCOC(=O)c1oc2ccccc2c1CSc1nnc(-c2ccc(OC)cc2)n1C[C@H]1CCCO1 15230577 XSVUULWSASIISC-LJQANCHMSA-N 493.585 5.348 0 40 JKAB COc1ccc(OC)c(C(=O)c2oc3cc(NC(=O)c4ccc(Br)cc4)ccc3c2C)c1 15390616 UTGMZILVYYELOX-UHFFFAOYSA-N 494.341 6.004 0 40 JKAB biogenic COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)c1 15911120 VCMJSVZAZRVRFW-UHFFFAOYSA-N 474.464 5.202 0 40 JKAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3nc(Cl)c(Cl)c(Cl)c3Cl)n2)cc1 15991957 PCUXHVSACZDPBU-UHFFFAOYSA-N 476.172 6.029 0 40 JKAB CN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1ccc2ccccc2c1 16188052 KONFZVSEJAJZFR-UHFFFAOYSA-N 457.766 5.059 0 40 JKAB Clc1ccc2ncc(-c3nnnn3-c3ccc(Cl)c(Cl)c3)c(-c3ccccc3)c2c1 16492489 VKQPNGULFPVZKP-UHFFFAOYSA-N 452.732 6.505 0 40 JKAB CCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3Cc3ccccc3)n2)cc1 16845743 CMTOIQRLCGUCOK-UHFFFAOYSA-N 476.583 5.247 0 40 JKAB CCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(OCC)cc3)n2)cc1 16846926 MBAQENHBJBSDNK-UHFFFAOYSA-N 485.587 5.088 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2c[nH]c3ccccc23)cc1 17010669 ONYCHUYCWACIPV-UHFFFAOYSA-N 483.597 5.772 0 40 JKAB c1ccc([C@]2(c3ccc([C@]4(c5ccccc5)Oc5ccccc5S4)[nH]3)Oc3ccccc3S2)cc1 17187489 XGKFRPRNANMRDG-RNPORBBMSA-N 491.637 7.786 0 40 JKAB O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 18163661 IFVZIQWBZLGGEC-RNPORBBMSA-N 474.604 6.492 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(OCCC(C)C)cc1 19818169 HTBGANPASYLWHR-CLJLJLNGSA-N 491.632 5.623 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2ccc(Cl)cc2Cl)cc1 19856913 KWPWPXFAVQBHCB-UHFFFAOYSA-N 463.386 5.057 0 40 JKAB COc1ccc(Cl)cc1-c1nnc(SCC(=O)N(c2ccccc2)c2ccccc2)o1 19929133 GBQFGORYOZISTM-UHFFFAOYSA-N 451.935 5.856 0 40 JKAB Clc1ccccc1CN(Cc1ccccc1)[C@H](c1cccs1)c1nnnn1C1CCCC1 20098668 MFROXXGQCVJDFE-XMMPIXPASA-N 464.038 6.295 0 40 JKAB COc1c(Cl)cc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 20152432 RMQPANPZZRFPSD-UHFFFAOYSA-N 465.314 5.087 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1 20235142 SSIUMOAFMJMWJE-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(C)c(Cl)c3)sc2c1 20411562 SQFZUJWGEMHBAI-UHFFFAOYSA-N 461.996 5.342 0 40 JKAB COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4c(Br)c3OC)sc2c1 20412334 CKKPCZYQZJQLJH-UHFFFAOYSA-N 471.332 5.260 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3ccccc3OC)CC2)N=C1c1ccc(Cl)cc1 20578325 YBKDLSJLDBMSJN-UHFFFAOYSA-N 456.999 5.327 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3n2)cc1Cl 20610749 LXJAXBNQRQBNHX-UHFFFAOYSA-N 454.917 6.002 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 20611015 SNQSUEPSVJYJRP-CYBMUJFWSA-N 475.763 6.095 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc(Cl)cc(Cl)c2OC)CC1 21578166 UHMKRDXLROJBJP-UHFFFAOYSA-N 484.811 5.356 0 40 JKAB COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)O[C@H]3C[C@@H](C)CC[C@@H]3C(C)C)c2n1 21788989 JUFVDXHYUKZVIF-MRUHUIDDSA-N 475.511 6.041 0 40 JKAB O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 21966827 BAGRUQQECKGWBI-UHFFFAOYSA-N 476.838 5.407 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cccc(OC)c1OCc1ccccc1F 22110733 NTADHZTXFKRCIE-UHFFFAOYSA-N 466.538 5.087 0 40 JKAB O=C(c1cnn(-c2ccccc2)c1-n1cccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22518136 HDPPQBLNLUHEJK-UHFFFAOYSA-N 487.607 5.210 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 22535522 LTKHAZRWJWKCMQ-NRFANRHFSA-N 485.049 5.334 0 40 JKAB Cc1c(-c2ccc(Cl)c(Cl)c2)nn(Cc2cccc(F)c2)c1-c1ccc(Cl)c(Cl)c1 22716775 DPXDXQYADCQKHU-UHFFFAOYSA-N 480.197 8.327 0 40 JKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)n(-c3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3)n2)cc1 22746300 JVSKZTNAXVZDKE-UHFFFAOYSA-N 488.488 7.438 0 40 JKAB Oc1c([C@H](c2ccc(Cl)cc2Cl)N2CCc3ccccc3C2)sc2nc(-c3ccco3)nn12 22852547 HXTWVAYYBDDBFZ-FQEVSTJZSA-N 497.407 6.211 0 40 JKAB CCc1nc2sc([C@H](c3ccc(Cl)cc3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1 22854762 QWKPLXARSLEZNJ-FQEVSTJZSA-N 488.444 5.277 0 40 JKAB COc1cccc(-c2nc(C(=O)Nc3nc(C)c(Cc4ccc5c(c4)OCO5)s3)cs2)c1OC 22990925 SWXKQUXFQBJLJU-UHFFFAOYSA-N 495.582 5.164 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1 23054329 WRIJUXJFQNQDEL-MHZLTWQESA-N 464.562 5.088 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)[C@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 23187686 QHGYXYASOIMVTJ-OAOOKAIFSA-N 475.054 5.829 0 40 JKAB CCOc1ccc(-c2nonc2NC(=O)c2oc3ccc(Br)cc3c2C)cc1C 27746748 MHADUHUJQFMBDV-UHFFFAOYSA-N 456.296 5.513 0 40 JKAB CCCCCOc1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1Cl 27822608 KWTSPXNRGLNMBD-UHFFFAOYSA-N 451.032 5.037 0 40 JKAB O=C(Nc1ccccn1)c1c(-c2ccc(F)cc2)c2c3n(c(CNc4ccc(F)cc4)cn13)CCCC2 28114415 CWWSZFRQVKTWKO-UHFFFAOYSA-N 497.549 6.282 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 28627826 QBMATBVSVDEOIR-LOMXXSEWSA-N 487.080 7.021 0 40 JKAB O=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1ccc(-c2ccc(Cl)cc2)o1 32127873 CZIYVZNYEYDIMA-UHFFFAOYSA-N 464.908 7.814 0 40 JKAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4cccc(Cl)c4F)cc3)n2)cc1 32578519 PVIRKASYTLEVKY-UHFFFAOYSA-N 453.857 5.222 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(OCc2ccccc2)c1)N(CCCN(C)C)C3=O 32593444 ACUQTOYQROJKET-HHHXNRCGSA-N 482.580 5.177 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1[nH]c3c(c1C)C(=O)CC(C)(C)C3)CC2 32674390 RXBJDGGBIPTVKA-RUZDIDTESA-N 478.614 5.345 0 40 JKAB CN(C)[C@@H](CNC(=O)c1ccccc1SCC(=O)NCC1CCCCC1)c1ccccc1Cl 32988562 RAKBTKZTIYYWIJ-QHCPKHFHSA-N 488.097 5.161 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4c5ccccc5C[C@@H]4C)sc3c2)cc1 33000337 XNPQYDFOIDQJIZ-KRWDZBQOSA-N 473.623 5.927 0 40 JKAB Cc1ccc(/C=c2/s/c(=C\C(=O)c3cc(C)cc(C)c3)n(Cc3ccc(Cl)cc3)c2=O)cc1 33497109 LSYBDFOJVVLCAD-CXLQOVKTSA-N 474.025 5.029 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)Cc2ccc(Cl)cc2)c(C)c1 33743153 NLRLOCSYIPRBFX-UHFFFAOYSA-N 492.975 5.373 0 40 JKAB Cc1ccc(N2C(=O)C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc4ccccc4c3)[C@@H]2c2cccs2)cc1 34872873 IZGPGXQZNNSGJO-KKCLFWLVSA-N 498.604 5.874 0 40 JKAB CC(C)c1ccc2c(c1)[C@@]1(CC(=O)Nc3c1sc(C(=O)O)c3-c1ccccc1Cl)C(=O)N2C 36364832 UKTOOLPMNROGPE-RUZDIDTESA-N 480.973 5.495 0 40 JKAB O=C1[C@@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 37211593 CCZVRNHXLAKDKF-KYVQNOJUSA-N 472.371 6.417 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1 38554100 AOCZPCOQCBHYGZ-UHFFFAOYSA-N 493.533 5.453 0 40 JKAB CO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc([C@@H](C)/C=C/C=C\C(C)C)n2)n1)OC 53683632 XKTFQMCPGMTBMD-JNOLIFLQSA-N 487.691 5.818 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)cc3n2)cc1 57316073 MUQZEUIKLNTSHH-UHFFFAOYSA-N 484.644 6.857 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3ccsc3c2=O)cc1C 57428537 XGMSHGLAHMUOBU-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB Cc1ccc([C@H](C)NC(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 57487005 SCZUDICNMWLVAB-INIZCTEOSA-N 470.451 5.290 0 40 JKAB CCC[C@@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1cccc(C(F)(F)F)c1 62626091 YEPBSTZYUBZTBG-AKXFXYSNSA-N 494.579 5.376 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccccc3C(C)C)Oc3ccc(Cl)cc32)cc1 64986182 QPJQKDRDAFVBLY-XMMPIXPASA-N 485.005 5.367 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)Nc1ccc2c(c1)CCC2 67689418 PAVHRMLVMJOTGB-UHFFFAOYSA-N 476.001 5.318 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 67689431 HHTFPLIUKQLGBP-UHFFFAOYSA-N 488.371 5.622 0 40 JKAB CC(C)Oc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1 96115809 NUROWUSADGXUDA-LJQANCHMSA-N 458.466 5.099 0 40 JKAB biogenic CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222461015 OZMVMPZNVPFREU-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCc1cccc2ccccc12 222800089 RHKLLTFPUHAWGK-UHFFFAOYSA-N 495.000 5.298 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222906186 PYGHDJUNJJCBEG-GOSISDBHSA-N 495.516 6.175 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223023721 VCWUOUHZKVKOQL-CYBMUJFWSA-N 490.258 6.175 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1OC 223252934 RLMYLIZVNKXHSK-CNGOPUHISA-N 476.573 5.243 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 223291221 BJQIGGDHJTYINF-ABYGYWHVSA-N 486.656 5.709 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 223331135 AGMYDDILVRYKIJ-INIZCTEOSA-N 453.435 5.419 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 223418221 QGOLPSOHWFUJEL-KAYWLYCHSA-N 474.674 6.186 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)o1 223515598 DJQRBVQAVZEZOP-ZEQRLZLVSA-N 460.990 5.871 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 223796649 KLVPVYZVUIBNAT-QFIPXVFZSA-N 481.489 5.950 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1 223946880 SWOUYHBQGYDBLF-RUZDIDTESA-N 470.679 5.269 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 223947206 NDSCRXUPCVHRSI-QHCPKHFHSA-N 477.070 5.306 0 40 JKAB CC[C@@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 224099128 JMALDENPZJCZAV-RUZDIDTESA-N 480.630 5.083 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)C 224239519 TXHYIYPMTNOCIC-RUZDIDTESA-N 450.623 5.363 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1 224298260 GWIHIGJWIFTIMP-HXUWFJFHSA-N 495.845 5.042 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccc2ccccc2c1 224312606 LHSBKPNDNFFMEB-UHFFFAOYSA-N 462.343 6.442 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3C)o2)c1 224317470 VVIKOFLTVGUZHC-IZZNHLLZSA-N 474.029 7.097 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 224325567 TTZWFMSOJOQDFB-JOCHJYFZSA-N 463.405 5.238 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 224369692 PRLXZMBHSCBKAF-HSZRJFAPSA-N 495.035 5.718 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1Cl 224383508 WIIDVGWWAOWQBY-SXOMAYOGSA-N 488.056 7.604 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NCC(C)C 224388240 JDAAJFHFTDEKOX-SFHVURJKSA-N 481.489 5.725 0 40 JKAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 224443898 WPIYNCBTEGXWFW-KAYWLYCHSA-N 464.569 6.342 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1C 224450312 XFEDMTPCLXUNCD-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)o1 224479203 IGUMLMJDRIAURP-ZEQRLZLVSA-N 480.420 7.134 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F 224526296 VUJTYSRUDVQPDW-NRFANRHFSA-N 481.395 5.378 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccc(OC)cc1 224598315 YOCBLPCECKAIEL-UHFFFAOYSA-N 456.336 5.688 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 224734533 ZEGVZJHQUVGYPN-GOSISDBHSA-N 489.479 5.326 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224815624 YRWQVADQPYVJBB-PMERELPUSA-N 484.684 6.216 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 224844738 RDSDKPJUTNOULR-HNNXBMFYSA-N 487.880 5.824 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 224916779 PBZCBMXBBXTIEK-HHHXNRCGSA-N 493.022 5.721 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224946073 VFUSWLJBZBOVPZ-ZDUSSCGKSA-N 492.230 5.623 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 224961137 HTPFBWLSCHWHBB-UHFFFAOYSA-N 471.713 6.816 0 40 JKAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225052746 RIMRGXBQOSYTQY-CLJLJLNGSA-N 497.624 5.045 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 225247625 OWQHNFCBRAQJJW-DLBZAZTESA-N 451.394 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225377613 WNZPGPBHFLRZFO-DLBZAZTESA-N 497.488 5.567 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 225527309 YSWMPGKBCFUBRA-LAUBAEHRSA-N 465.421 5.403 0 40 JKAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc(OC)c(C)c1 225552628 AIZNEQYLMRPPMF-QFIPXVFZSA-N 479.042 5.103 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12 225629982 GARTUUXUZLYPKI-SFHVURJKSA-N 471.428 6.021 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)C 225727374 SYHNOTPIGAZPOE-LJQANCHMSA-N 489.454 5.141 0 40 JKAB CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C 253624629 SHCBCKBYTHZQGZ-JGSZWCIYSA-N 476.742 5.471 0 40 JKAB biogenic O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1)N1CCCCC1 257242052 IAWAXZVIXXWEIW-AREMUKBSSA-N 488.550 5.409 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cc(-c4ccccc4F)n[nH]3)o2)c1 257255360 KHDPTXCWURKZBM-DEOSSOPVSA-N 460.509 5.171 0 40 JKAB O=C(NS(=O)(=O)c1ccccc1Br)c1cccc(F)c1Oc1ccc(Cl)cc1 257267561 MHVJSMVSRVEXPC-UHFFFAOYSA-N 484.730 5.153 0 40 JKAB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](OC(=O)c2ccccc2)C[C@@H]1CC3 257350541 YGRUIHLNVGMTQY-RQRFVMAJSA-N 490.772 9.398 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2)c(C)c1 408552262 KVFNKHRGACILQN-OAHLLOKOSA-N 489.852 5.611 0 40 JKAB COc1ccc(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)cc1 408639097 VDZGUGFKGUEKAY-RBBKRZOGSA-N 487.552 5.272 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2ccc(C)c(C)c2)cc1 408694642 LEGGONXRJVOYPO-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2cccc(Cl)c2)cc1 408696244 YOQCCFJTOOBUSG-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(C)c(Cl)c3)n2)cc1Cl 408697153 FIOJMHMOEBHTTL-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@H](c4ccccc4)[C@H]3C2=O)cc1C 408731628 MLNDAHMLGAWXLX-PXTYPYQWSA-N 499.566 5.978 0 40 JKAB CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCc1cccc2ccccc12 408758697 PIQNOITVHRNMPQ-NDENLUEZSA-N 483.387 5.719 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O)Nc1ccc(F)cc1 408875880 LXGFNFUATDHWGB-XKZIYDEJSA-N 480.492 5.219 0 40 JKAB O=C(CSCc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408920650 LWHDYDYWKGLVIT-UHFFFAOYSA-N 497.041 6.166 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408921039 BPFWVBQJWOEDOL-SWGQDTFXSA-N 481.788 6.100 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(OCc2ccccc2Cl)c(Cl)c1 409079062 JYAHKOZKLVCVDT-STZFKDTASA-N 475.441 6.305 0 40 JKAB Cc1cccc(NCc2ccc(OCc3ccc(Br)cc3)c(Br)c2)c1C 409111182 BCPBJHWEEVIPOK-UHFFFAOYSA-N 475.224 7.020 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 409112702 GDPPJMHPZRLRII-UHFFFAOYSA-N 450.604 5.262 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 409123513 GSQOHWUGVLCZRW-UHFFFAOYSA-N 482.671 5.676 0 40 JKAB COc1cc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C)cc1 409142947 MDWIIVRSLJRWFI-HSZRJFAPSA-N 467.974 6.047 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)C1=O 409169661 YCGPKZCLCBLNHU-CXUHLZMHSA-N 470.150 5.248 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1cccc2ccccc12 409199013 MYCAVZNCMORCMG-PCLIKHOPSA-N 464.521 5.520 0 40 JKAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 409219414 QFRDVBOPZNJSNW-XTBHVRTMSA-N 462.930 5.331 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2CC)cc1 409347276 NSCUUFUFAQENNF-SFHVURJKSA-N 496.633 5.296 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3c(F)cccc3F)ccc2Cl)c1 409410765 PNXHPNQFDYZYGN-UHFFFAOYSA-N 450.894 5.288 0 40 JKAB Cc1c(C(=O)Oc2cc(-c3ccccc3)c3oc(=O)sc3c2)oc2ccc(Br)cc12 526052191 CSLOJJOQESNDFJ-UHFFFAOYSA-N 481.323 6.558 0 40 JKAB COc1ccccc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC1CC1)CCCCCO2 643580795 VHXMBQNUSSYHFQ-UHFFFAOYSA-N 498.667 5.991 0 40 JKAB FC(F)(F)c1cc(Br)ccc1OCOc1ccc(Br)cc1C(F)(F)F 2362803861 VPLNZBDTECEWJG-UHFFFAOYSA-N 494.023 6.665 0 40 JKAB Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1C 667224 IRJDEFVEKZYZIM-UHFFFAOYSA-N 458.967 5.154 0 40 JKAB CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1OC 687660 CXJOQCKZMKPSAO-UHFFFAOYSA-N 497.473 5.778 0 40 JKAB COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)Nc2ccc(Cl)cc2)c1C 778430 BFEFUUBIPWWDQB-UHFFFAOYSA-N 463.342 5.655 0 40 JKAB O=S(=O)(NCc1cccs1)c1ccc(-c2nnc(SCc3ccccc3Cl)o2)cc1 905485 ASJIAILLRMGHSE-UHFFFAOYSA-N 478.020 5.222 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3cccc(C(F)(F)F)c3)cc12 914690 GMSUXAQANHSCRZ-UHFFFAOYSA-N 490.503 5.148 0 40 JKAB C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)N(c5ccccc5)c5ccccc5)nnc4c23)C1 929559 WGQDZGJCNDRYDN-QGZVFWFLSA-N 485.638 5.921 0 40 JKAB O=C(CSC1=NCCS1)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl 1082929 KMVZGUGHMJOQCX-UHFFFAOYSA-N 469.813 5.108 0 40 JKAB CCOC(=O)c1nn(-c2ccc(C)cc2)cc1-c1onc(-c2ccccc2Cl)c1C(=O)OC 1397889 BUGUEYABDJOSPT-UHFFFAOYSA-N 465.893 5.119 0 40 JKAB COc1ccc(-c2cc(NC(C)=O)n(-c3nc(-c4ccc(Br)cc4)cs3)n2)cc1 1415850 NCTGJPIWAQOYJE-UHFFFAOYSA-N 469.364 5.392 0 40 JKAB CCCCCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21 1752283 AMJBNVBAVDOANH-UHFFFAOYSA-N 462.619 5.948 0 40 JKAB C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1nc(-c2cccc3ccccc23)cs1 2089967 HBZXAWZSNQXLEW-AWEZNQCLSA-N 453.361 6.132 0 40 JKAB CCOc1ccccc1-c1nc(C(=O)NCCc2ccc(F)cc2)cc2c1[nH]c1ccccc12 2114522 GSSIPPIAOMTKEH-UHFFFAOYSA-N 453.517 5.893 0 40 JKAB biogenic COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc(OC)cc3OC)n2)cc1 2134272 UHOSEZQOTNYZGT-UHFFFAOYSA-N 481.552 5.381 0 40 JKAB biogenic CCOc1ccc(-n2nc3cc(C)c(NC(=O)CSc4ccc(Cl)cc4)cc3n2)cc1 2213111 VYUINSLFUDYHIQ-UHFFFAOYSA-N 452.967 5.512 0 40 JKAB Clc1cccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)c1 2235974 FDTZVMTVSRVMFB-UHFFFAOYSA-N 456.796 6.643 0 40 JKAB Clc1ccccc1-c1nc2sc3c(c2c2nnc(SC/C=C/c4ccccc4)n12)CCCC3 2239531 WZICNGOUAKNOGN-DHZHZOJOSA-N 489.069 7.344 0 40 JKAB CCCCn1c(NC(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 2283277 OBGPDGBGYMNRBV-UHFFFAOYSA-N 498.608 5.778 0 40 JKAB CCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(OC)c(OC)c1 2393870 OJQHWCLDVMBFBF-UTONBFNKSA-N 468.534 5.911 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1ccc(C(C)C)cc1 2424214 ZUJRCKIVTHMZDG-QHCPKHFHSA-N 498.417 6.039 0 40 JKAB Clc1ccc(-c2csc(N3CCN(c4nc(-c5ccc(Cl)cc5)cs4)CC3)n2)cc1 2578603 SYRQQFBWCVSRAM-UHFFFAOYSA-N 473.454 6.567 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)N1CCc2ccccc21 2630905 UWTVLBAGFIRYTI-GOSISDBHSA-N 458.562 5.202 0 40 JKAB CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(CC)Cc4ccccc4)cc3)nc12 2716641 BIWOOYFPCVUCSN-UHFFFAOYSA-N 495.626 5.158 0 40 JKAB COc1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)Nc2cccc(OC)c2)c1 2745759 IMKCZXGARCIAMB-UHFFFAOYSA-N 452.510 5.875 0 40 JKAB CN1c2ccccc2C(C)(C)[C@]12C=C(c1cccs1)C=C(c1ccccc1)[C@@H]2C(=O)c1cccs1 3223863 IKRIXHMYIJAEBC-GRKNLSHJSA-N 493.697 7.956 0 40 JKAB CCCCCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)cc4)coc3c2)cc1 3250999 XCUPZKDAGXRGJJ-UHFFFAOYSA-N 478.928 7.027 0 40 JKAB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)ccc1O 3297537 HBRNOSWZLULCKS-NTUHNPAUSA-N 469.946 5.401 0 40 JKAB Clc1ccc(OCCSc2nnc(-c3cccs3)n2Cc2ccccc2)c(Cl)c1 3301478 XJFBALSXZWTBJS-UHFFFAOYSA-N 462.427 6.533 0 40 JKAB COc1cc2c(cc1NC(=O)COC(=O)C1(c3cccc(F)c3)CCCC1)oc1ccccc12 3329214 NSZUBHLQJRDYMH-UHFFFAOYSA-N 461.489 5.727 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)CSc2nn(-c3ccccc3)c(=S)s2)c2ccccc21 3330690 BUHBLZDTPZXBJK-UHFFFAOYSA-N 473.648 6.797 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NC3CCCCCC3)n2-c2ccccc2C(C)C)cc1 3348601 XDXRDYVVVAPJMA-UHFFFAOYSA-N 478.662 5.997 0 40 JKAB Cc1sc2nc(CSCC(=O)c3cc(C)n(Cc4cccs4)c3C)[nH]c(=O)c2c1C 3423118 UMLIOFPRHVNLTH-UHFFFAOYSA-N 457.646 5.246 0 40 JKAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)C1 4164376 VZDTXPBSLUUCHJ-ZKXXJIQUSA-N 452.546 5.646 0 40 JKAB COc1ccc(/C=C/C2=NN(c3c(Cl)cccc3C(F)(F)F)[C@H](c3ccc(OC)cc3)C2)cc1 4258253 DXMOOOFLPJVWBB-YDSNZTKKSA-N 486.921 7.397 0 40 JKAB COCCCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccc(C(C)(C)C)cc1 6075538 MNWYJUWWWNKEPS-UHFFFAOYSA-N 468.623 5.019 0 40 JKAB COc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c2N)cc1 6136576 RBVKMOHQAJDDKJ-UHFFFAOYSA-N 470.981 7.106 0 40 JKAB Cc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2cc1C 6321232 VMLUXNRPWNOTFT-MUUNZHRXSA-N 496.659 5.291 0 40 JKAB CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)CC1 8432681 XGNPTHDCGUWVIC-UHFFFAOYSA-N 465.597 5.880 0 40 JKAB O=C(c1ccccc1)c1ccc(OC(=O)c2cc(Br)ccc2Br)cc1 8453371 ZSATYTVECICBOM-UHFFFAOYSA-N 460.121 5.662 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(F)c2)n2nc(SCc3ccccc3F)nc2N1 8591615 AJXUYRJPYYAPRX-QFIPXVFZSA-N 490.539 5.171 0 40 JKAB Cc1ccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)cc1 8752293 JICHONOASXVLPX-HSZRJFAPSA-N 453.586 6.033 0 40 JKAB Cc1ccccc1N1C(=O)N(Cc2cccc(Br)c2)c2ccccc2S1(=O)=O 8757129 AOYOEPFNSNVMKU-UHFFFAOYSA-N 457.349 5.093 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccc(Br)cc1F 8759007 KHSDTZUWBQFJJO-UHFFFAOYSA-N 487.148 5.132 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3c(OC)cc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1 8766499 KLRBYZQGHRKUEC-RCZVLFRGSA-N 462.933 5.686 0 40 JKAB COc1ccccc1N1CCN(C(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)CC1 8781786 WONDZLRHOAILBM-MDWZMJQESA-N 497.422 5.943 0 40 JKAB O=C(NC(=S)Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(OCc2ccccc2)cc1 8832917 GSSMTOUHYKRECS-UHFFFAOYSA-N 487.606 5.706 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc(Cl)cc4Cl)o2)N3)C1 8874836 PVXIZSWMUBEIAD-LAJNKCICSA-N 475.441 7.320 0 40 JKAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1Cl 8901145 DEVBKPUTZTXENB-UHFFFAOYSA-N 478.203 5.771 0 40 JKAB COc1ccc(C(=O)Nc2c(-c3nc4ccccc4[nH]3)c(C)c(C)n2CCCOC(C)C)cc1 8992745 WWASRDUZOFHLPJ-UHFFFAOYSA-N 460.578 5.724 0 40 JKAB Cc1ccccc1-c1nc2c(c(SCc3ccc(F)cc3)n1)Cc1c(CO)cnc(C)c1O2 9116408 KGXSXRVEBOPXRW-UHFFFAOYSA-N 459.546 5.776 0 40 JKAB CC(C)C(=O)Nc1ccc(C2(c3ccc(NC(=O)C(C)C)cc3)c3ccccc3-c3ccccc32)cc1 9144596 DCFZZMKNXKIJMU-UHFFFAOYSA-N 488.631 7.239 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2[C@@H](C)CC)CC1=O 9191647 XKICQKWFHPKLHX-GOTSBHOMSA-N 497.639 6.548 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc3ccccc32)cc1 9283175 NYQCQMNGYOJQJM-FQEVSTJZSA-N 497.624 5.251 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1ccccc1Br)c1ccccc1 9283347 YTUTZTVWTOPSPX-OAQYLSRUSA-N 454.320 5.303 0 40 JKAB CC(C)OCCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12 9288504 RXACHDSOFSTBIT-GDLZYMKVSA-N 481.596 5.311 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2-c2ccc(C)cc2)cc1 9307377 KRWHLHFQSFITAC-UHFFFAOYSA-N 499.423 6.289 0 40 JKAB Oc1ccc2c(c1)Oc1ncn3nc(CSc4nc5ccccc5o4)nc3c1[C@@H]2c1ccccc1 9350250 YANQNXBPMNKYGM-JOCHJYFZSA-N 479.521 5.549 0 40 JKAB COc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)cc1 9367703 JSPVBUQHHARGRT-UHFFFAOYSA-N 466.950 5.497 0 40 JKAB CCCSc1nsc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2OC)n1 9377458 AJYXAWNQWZQAGO-UHFFFAOYSA-N 465.604 5.213 0 40 JKAB CCc1cc2c(CSc3nnc(COc4ccccc4Cl)n3C3CC3)cc(=O)oc2cc1O 9414470 OFSWFWNVLGCJJM-UHFFFAOYSA-N 483.977 5.512 0 40 JKAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCC(C(=O)N2CCCCCC2)CC1 9495556 HKFLTKAHAYUKQR-FOCLMDBBSA-N 496.655 5.253 0 40 JKAB CCC(=O)N(c1nnc(SCC(=O)Nc2nc(-c3cc(C)c(C)cc3C)cs2)s1)C1CC1 9711979 ZSQPKPFXGNFODR-UHFFFAOYSA-N 487.676 5.223 0 40 JKAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCC(c4nc5ccccc5o4)CC3)ccc21 9782607 NADVNSMOYAPYHY-RUZDIDTESA-N 452.510 5.302 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)c3cc(C)n(C)c3C)n2C2CCCCC2)c1 9951222 XZZKLEKNCMJDNX-UHFFFAOYSA-N 467.639 5.334 0 40 JKAB Cc1ccc(CN(C)C(=O)CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(F)cc2)cc1 9952438 YDNKJJAEAVZILP-HXUWFJFHSA-N 481.641 5.012 0 40 JKAB Cn1ccnc1[C@H](NC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 9955245 FBNRITOYFGTXSG-HXUWFJFHSA-N 452.769 5.445 0 40 JKAB CC(C)C(NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)C(C)C 10359620 STVOTYCJARJPMP-UHFFFAOYSA-N 471.450 5.370 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)o1 12194865 SZGMQWFYEWASIL-WIYYLYMNSA-N 478.173 6.900 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccccc2O)c1 12473855 HNHMXDNPVSCPAO-UHFFFAOYSA-N 464.978 5.641 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(C(C)C)cc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)s1 12484670 JHJSCMNXSAHMKE-JWQCQUIFSA-N 491.657 5.567 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3ccccc3)(N3CCCCC3)C(C)(C)C)ccc21 12524740 YEVXNPZDOVVOIH-MGBGTMOVSA-N 457.602 8.172 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)NC12CC3(C)CC(C)(CC(C)(C3)C1)C2 12564328 OEYGXEYESNDHQS-UHFFFAOYSA-N 473.683 5.430 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)Sc2nnc3n(-c4ccccc4C)c(=O)c4ccccc4n23)cc1 12591958 IULDAGKPHVMPIN-GOSISDBHSA-N 454.555 5.014 0 40 JKAB COc1ccccc1NC(=O)C(=Cc1cc(Br)ccc1F)C(=O)Nc1ccccc1OC 12594642 QKRTYESTOVEGRT-UHFFFAOYSA-N 499.336 5.266 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc(-c2cccc(Cl)c2)o1 12628882 UOFWMSSZPSJKLN-UHFFFAOYSA-N 485.273 7.592 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1sc2cc(Cl)cc(Cl)c2c1Cl 12647633 YHKJMVNNYIFPOS-UHFFFAOYSA-N 489.833 5.898 0 40 JKAB CC[C@@H](C)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1 12680134 BKLLSULAYJLQJL-GOSISDBHSA-N 483.659 5.751 0 40 JKAB Cc1ccc(OCCSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2C)cc1 12690050 DNGPQPZXBMROES-UHFFFAOYSA-N 457.643 7.020 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)o1)c1ccccc1 12751458 NTKKAAWVCAXPKG-MRXNPFEDSA-N 476.533 5.098 0 40 JKAB O=C(c1ccc(SC(F)(F)F)cc1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 12804873 KECWCSQMRRSTJP-UHFFFAOYSA-N 469.488 5.378 0 40 JKAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1 12907322 KYTDVDORQBGGGR-UHFFFAOYSA-N 486.399 5.267 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)/C=C/c1cnn(-c2ccccc2)c1 12912518 GXOWDTAUATXRMW-BUHFOSPRSA-N 459.981 5.059 0 40 JKAB Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccnn1Cc1ccccc1Cl 13015280 OREMRJNIQBDSRW-UHFFFAOYSA-N 453.955 5.129 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc(Cl)c1-c1ccccc1 13017543 ADQPXDKQJYRWHN-UHFFFAOYSA-N 472.979 5.019 0 40 JKAB Cc1cc(/C=C2\Sc3ccccc3N2Cc2ccccc2)cc(C)[n+]1-c1ccc(C(C)C)cc1 13051260 CWFZCAIKSQAMPL-UHFFFAOYSA-N 463.670 7.814 0 40 JKAB COc1ccc(CNc2nnc(SCC(=O)c3ccc(NC(=O)c4ccccc4)cc3)s2)cc1 13128246 PKAXPLNTGZNKER-UHFFFAOYSA-N 490.610 5.386 0 40 JKAB O=C(CSc1nc(-c2cccs2)n[nH]1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 13150041 NHANBGGPACKEML-MRXNPFEDSA-N 469.979 5.250 0 40 JKAB CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2cccs2)[C@@H]3c2ccc(OCC)cc2)cc1 13301819 YBMHHMGLHNIBLN-AWIJLNJVSA-N 486.637 6.982 0 40 JKAB COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)ccc1OCc1ccccc1 13660314 SBUFCEPSEDZTNS-LXFBAYGMSA-N 468.578 6.578 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 13757983 TYYYZVFMEZMZRG-NJDAHSKKSA-N 457.288 5.184 0 40 JKAB COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc(OC)c2)c1 13777816 QOKOGJFLIUCJGM-UPVQGACJSA-N 465.347 5.709 0 40 JKAB Cc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1 14152798 ZGSVFMVFBULBJP-UHFFFAOYSA-N 472.319 6.508 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c(F)c1F 14272575 HNXKTOXRKAIPHR-UHFFFAOYSA-N 466.390 6.465 0 40 JKAB COc1c(C(=O)Nc2ccccc2I)cc2ccccc2c1Br 14278647 FLYZRHBZRFDKMD-UHFFFAOYSA-N 482.115 5.468 0 40 JKAB Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccc(Sc3cccc4cccnc34)o2)cc1 14923075 UKEFXKIWPIWMMQ-UHFFFAOYSA-N 477.633 7.621 0 40 JKAB CC1CCN([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)c2cccs2)CC1 15859997 HVPCEGPDCUDRGM-LJQANCHMSA-N 474.424 5.369 0 40 JKAB CCN(CC)CCCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)nc2ccccc2c1=O 16980567 WNYPMSYIQXMPPT-SFHVURJKSA-N 487.069 5.210 0 40 JKAB O=P(O[C@@H](c1ccccc1)C(F)(F)F)(O[C@H](c1ccccc1)C(F)(F)F)c1ccccc1 18127902 KOHHXEABFXHNTG-CPLHUZOFSA-N 474.337 7.145 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4C)[C@H]3C2=O)cc1 18142352 YLBGUIGLMBCHGJ-CYXNTTPDSA-N 456.542 5.143 0 40 JKAB CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 18249426 VFKPURSRIUGYQI-KERYWQKISA-N 493.047 5.727 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccc(C)c(Cl)c2)cc1 19856672 JUCVFMAUBANWTM-UHFFFAOYSA-N 464.921 5.069 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2C)cc1 19856680 VNIIMMSTEUJYSY-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1cccc(NC(=O)c2c(NC(=O)CNCc3ccco3)sc3c2CC[C@@H](C(C)(C)C)C3)c1 19908532 ZAEZIVBCGWJQNC-GOSISDBHSA-N 479.646 5.781 0 40 JKAB Cc1cc(Cl)ccc1OCc1nnc(SCc2nnc(-c3ccc(C(C)(C)C)cc3)o2)o1 19929304 PPAPMGFSLYTYBT-UHFFFAOYSA-N 470.982 6.250 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004975 WRONYUJHVNLNSN-BWKNWUBXSA-N 496.698 5.101 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 20484702 BVHUVCPPZMUUJA-QHCPKHFHSA-N 472.994 5.554 0 40 JKAB Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 20491308 NTEKMUCAPHSIQS-LOSJGSFVSA-N 482.609 5.481 0 40 JKAB O=c1c(-c2cc3ccccc3s2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cnc3ccccc3c2)C1 20503199 PAYOVPBPLPQZPH-NZQKXSOJSA-N 463.606 5.898 0 40 JKAB biogenic,in-vitro O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(Br)cc1 20554885 ALBAFGGKKIBVHZ-UHFFFAOYSA-N 487.423 5.087 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1)c1cccs1 20899598 WXCDIJPVQFAYOI-UHFFFAOYSA-N 483.640 5.178 0 40 JKAB CC[C@@H](C)N(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255443 ZQKSNORSAKNZKW-HXUWFJFHSA-N 490.003 6.718 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1 22429628 OQCLQKXLGFLFDM-UHFFFAOYSA-N 491.034 5.295 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)o2)cc1Cl 22573080 MAMNVIJNMISOKA-FYWRMAATSA-N 464.348 8.006 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2cc(OC)cc(OC)c2)cc1 22746073 ICFZJPSDWAXVOA-UHFFFAOYSA-N 488.367 6.034 0 40 JKAB CN(Cc1ccc(Cl)nc1)C(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 23891931 YZGYCGNWGKRIRG-UHFFFAOYSA-N 451.357 5.442 0 40 JKAB COc1ccc(-c2nnc(SCc3nc(-c4ccco4)no3)n2CCc2ccccc2)cc1 24865443 JTGXBZMUOFTPFF-UHFFFAOYSA-N 459.531 5.132 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCCCC2)cc1 27662242 NFIHBOXLQAQPCY-JOCHJYFZSA-N 485.422 5.859 0 40 JKAB CCC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccccc1OC 32616810 XKKCYZAGFXGKGL-RUZDIDTESA-N 483.999 6.960 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)ccc1OCC(=O)Nc1ccccc1Cl 33774407 JFKIARKYSJTPRS-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(C)oc3ncn(C4CCCCC4)c(=O)c23)sc2c1CCCC2 35672388 LDHVESLGLPVGTL-UHFFFAOYSA-N 483.590 5.172 0 40 JKAB CCC(C)(C)[C@@H]1CC[C@@H]2Oc3c(cc(NS(=O)(=O)c4ccc(C(C)C)cc4)c4ccccc34)[C@H]2C1 36345412 XSBUJIPBMPLAHN-LQCMOVKCSA-N 491.697 7.845 0 40 JKAB Cc1cccc(OCCN2C(=O)COc3ccc(-c4nc(-c5ccccn5)sc4C)cc32)c1 40601760 FOQVIELTOSQTQC-UHFFFAOYSA-N 457.555 5.293 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC)c2ccc(C)cc2)c2ccc(C)cc2)cc1 44900593 IKMKRJWZWBPHJA-SANMLTNESA-N 480.630 5.165 0 40 JKAB O=C(CSC1=NC2(CCCCC2)N=C1c1cccs1)Nc1cccc(Br)c1 46022482 OFAIDROZLSLUKX-UHFFFAOYSA-N 462.438 5.744 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)cc1 57487932 NFNRYVLDXFTFRB-UHFFFAOYSA-N 470.019 5.955 0 40 JKAB COc1ccc(Cn2nnnc2[C@H](c2ccc(C)cc2)N2CC=C(c3ccc(F)cc3)CC2)cc1 57613830 IFQOEMCGVFDSAN-MHZLTWQESA-N 469.564 5.056 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)c1ccc(F)cc1 59489726 PUTZSWBDHLDJFW-UHFFFAOYSA-N 456.951 6.316 0 40 JKAB Oc1cc(-c2ccccc2)nc(SCc2nc(-c3ccc(OCc4ccccc4)cc3)no2)n1 65330973 OUGYGIWOIUDRGR-UHFFFAOYSA-N 468.538 5.771 0 40 JKAB Cc1c(-c2nc(-c3cccs3)no2)sc2ncn(Cc3cccc(C(F)(F)F)c3)c(=O)c12 67260409 DMSDTSXKTQDUMF-UHFFFAOYSA-N 474.489 5.612 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c(Cl)c1 67689429 NSBLIIWAVFMWQW-UHFFFAOYSA-N 484.408 5.791 0 40 JKAB CCN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 72214837 CCVFQJJPZCQGQN-OAQYLSRUSA-N 459.612 5.067 0 40 JKAB O=c1c2c(ncn1Cc1ccccc1Cl)c1cc(F)ccc1n2Cc1cc(F)ccc1F 72328623 VDCYTOCFXXLHKD-UHFFFAOYSA-N 453.851 5.519 0 40 JKAB c1ccc(P(C2CCCCC2)C2CCCCC2)c(P(C2CCCCC2)C2CCCCC2)c1 90751808 DZNBZPKZOBDXEL-UHFFFAOYSA-N 470.662 9.232 0 40 JKAB COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@H]4C(=CC[C@H]5C(C)(C)[C@H](O)CC[C@]45C)C[C@]3(C)CC[C@H]21 96023726 YJCLBMDGUOAHFA-BUWPLOKVSA-N 486.737 6.293 0 40 JKAB biogenic COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2 100929520 OJAHSHKFJAWMCC-GZSHBGDESA-N 465.775 5.280 0 40 JKAB CC1(C)CC(=O)C(C(c2ccc(OCc3ccc(F)cc3)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 101095026 AJEIQOVJFKSSOV-UHFFFAOYSA-N 492.587 5.637 0 40 JKAB C[C@@H](NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)[C@@H]1C[C@@H]2CC[C@@H]1C2 103124721 XGUCSWIMCGMIPP-VIPLHTEESA-N 485.719 5.485 0 40 JKAB COc1cc(CNc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1 107031306 WSYHLWLOFRIOKC-UHFFFAOYSA-N 450.735 6.441 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)c4ccccc34)[nH]2)cc1 107869297 FKECNUWVQMCRJC-UHFFFAOYSA-N 469.364 5.127 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118933573 YSRULNAZMTVRCE-KSXWHFOUSA-N 491.760 8.648 0 40 JKAB CCOc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1 138507929 TUAHKEAOWHEGCD-UHFFFAOYSA-N 490.556 5.477 0 40 JKAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1C 216306120 XCIJOIRZFGJGMB-KRWDZBQOSA-N 492.519 5.529 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(F)cc4Br)o3)N21 222714968 LQRRRUOEDFSSKU-XMDBHEJHSA-N 472.383 6.223 0 40 JKAB CCCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)s1 222747397 LZVVNZNYKAWARE-UHFFFAOYSA-N 483.040 5.055 0 40 JKAB Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)CCc2ccccc2)cc1 223066654 YOJCNVLINGMHQE-HKBQPEDESA-N 490.647 5.884 0 40 JKAB Cc1ccc([C@H](NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c2ccccc2)cc1 223114930 FYYTYXAKQMEPQA-RQARHRADSA-N 452.579 5.733 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 223427504 RXTVHJBFUVKJBI-WXVAWEFUSA-N 460.593 5.231 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 223484355 YXRQJTILJKZCQL-BKMJKUGQSA-N 493.047 5.582 0 40 JKAB O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223500773 POMVKZHDLHYNKF-VPUSJEBWSA-N 494.994 5.087 0 40 JKAB CC(C)c1ccc(-c2noc(CN(C)S(=O)(=O)Cc3c(Cl)cccc3Cl)n2)cc1 223636036 DCXYAPVZQNYPOB-UHFFFAOYSA-N 454.379 5.129 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223776227 ZTEQPIUYLUHNJP-ZEQRLZLVSA-N 471.538 5.226 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)OC)cc2)cc1 223841103 RYMMEQGYFJZIMG-IZZNHLLZSA-N 498.608 5.235 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 223852255 XGMOKLAZQDFYLF-JOCHJYFZSA-N 465.421 5.404 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 224000218 LHRLNHGFWCXHAS-SFHVURJKSA-N 477.432 5.629 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224108193 YFRPATZLDCBNKL-KRWDZBQOSA-N 467.462 5.416 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1 224140077 QAKIEKRBSJJSBX-NDEPHWFRSA-N 472.629 5.157 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 224243106 PWBZHZJFPUGTNY-SANMLTNESA-N 466.691 5.711 0 40 JKAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1C 224493382 LIWZWHDCKLVOTM-FCHUYYIVSA-N 485.451 5.086 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cccc(OC)c3)o2)cc1 224552940 AVKYLDLXRMAQMU-DQEYMECFSA-N 485.565 5.314 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccc(C)c(C)c1 224627076 QLLIYGBBZACCQG-UHFFFAOYSA-N 472.629 5.860 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cc(C)[nH]c3C)cc2)cc1 224728791 VYMNRYYWSKYCEJ-CLJLJLNGSA-N 470.598 6.005 0 40 JKAB COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(C)[nH]3)cc2)cc1 224757219 WXQKRGMPQTUQIV-DQEYMECFSA-N 456.571 5.696 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCCC1 224820179 DPHGRPDLQQMOCK-HXUWFJFHSA-N 456.627 5.234 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224849146 QSUTUHVODIGFOV-SFHVURJKSA-N 493.500 6.260 0 40 JKAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)cc1 224910703 VCFNUXVNGOWFSK-CLJLJLNGSA-N 473.573 6.365 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cc(Cl)c(Cl)cc3Cl)o2)cc1 224918762 NDBPXORJZZRZOQ-UHFFFAOYSA-N 487.770 7.620 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cc(Br)cs2)N1CCCNc1ccccc1 225034525 JPTMEOIOICXZMP-PMACEKPBSA-N 473.465 5.380 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1 225038626 BOMVVQXIDBCQLL-WOJBJXKFSA-N 489.454 5.085 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C)c(C)c1 225056703 PSZFGHFSBVLHJF-AREMUKBSSA-N 450.623 5.247 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)C 225097517 BDQYTOVAQQSWGQ-AREMUKBSSA-N 464.650 5.754 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 225262730 HLUVXBFEZHFSPN-HHHXNRCGSA-N 474.670 5.476 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 225353895 VBPSFFALSPPXAI-CLJLJLNGSA-N 487.650 6.790 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 225494635 FREOPABUPUHGKE-WMZHIEFXSA-N 461.071 5.604 0 40 JKAB COc1ccc(Cn2c(SCc3cccc(Cl)c3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 225544719 MVQZXTYKNRPXFX-UHFFFAOYSA-N 488.012 6.394 0 40 JKAB CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1Cl 225583946 HCLULKKQICMYRZ-UHFFFAOYSA-N 453.341 5.160 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225669684 VGGCUSYLUWNMBY-SFHVURJKSA-N 465.421 5.342 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 225693154 SCCWLXTWGBHRHZ-IERDGZPVSA-N 493.431 5.377 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 225694823 JPWCRSXXDRXAGL-VFNWGFHPSA-N 453.385 5.397 0 40 JKAB Cc1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1C 225793221 RRNOVMFAOOSZNM-QGZVFWFLSA-N 487.046 5.421 0 40 JKAB O=C(CCc1nc(-c2ccccc2Cl)no1)Nc1cc(Cl)ccc1Oc1ccccc1 225811755 KUMCFPZINAEKTE-UHFFFAOYSA-N 454.313 6.407 0 40 JKAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)ccc21 225866981 UKMGHSIBCJHJHG-UHFFFAOYSA-N 495.988 5.160 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(C)COC(c3ccccc3F)OC2)cc1C(F)(F)F 225954418 QGNKKTMPVQEJQD-UHFFFAOYSA-N 455.448 5.570 0 40 JKAB CN(c1ccc(CC(=O)Nc2cccc3ccccc23)cc1)S(=O)(=O)c1ccc(Cl)cc1 225987100 HOJDKFSWRJOWDG-UHFFFAOYSA-N 464.974 5.500 0 40 JKAB CCc1c(CN2CC[C@@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)c2ccccc2n1C 257210158 BTKZUSFCKRKZBO-LJQANCHMSA-N 459.659 6.083 0 40 JKAB COc1cccc(C(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c1 257246306 ITNWDNZRSKFBMD-MHZLTWQESA-N 485.024 5.053 0 40 JKAB CCOc1ccc(-c2cc(C(=O)N3CCC[C@H](c4ncc(Cc5cccc(F)c5)o4)C3)[nH]n2)cc1 257281854 ORGIHOGEGHOKPB-FQEVSTJZSA-N 474.536 5.213 0 40 JKAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)C4(Cc5ccccc5)CCOCC4)C3)n2)c1 257306522 SUONVEZFPJQAJP-MHZLTWQESA-N 468.641 5.726 0 40 JKAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCCC[C@H]4C)cc3)CCCCC2)cc1 260812399 BBIQMBPEKNIBNZ-HSZRJFAPSA-N 464.650 6.179 0 40 JKAB Cc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(Cl)c2)cc1C 408556138 ISDDJEIFUSOBNG-UHFFFAOYSA-N 463.792 6.893 0 40 JKAB CCOc1cc(C(=O)Nc2c(C)cccc2CC)cc(Br)c1OCc1ccccc1 408618217 FAUFKSVHQPNQBD-UHFFFAOYSA-N 468.391 6.550 0 40 JKAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(Cl)c1 408636722 UHTIUDGOIPTDLL-UHFFFAOYSA-N 488.993 5.228 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccccc2)c(C)c1 408693988 GNXMWOPVVUNGBM-UHFFFAOYSA-N 460.537 6.596 0 40 JKAB O=C(COC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1 408698058 NEBJSPIENCJNTQ-UHFFFAOYSA-N 486.742 5.934 0 40 JKAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2cccc(Cl)c2)c(C)c1 408698319 PDBYRTQJBJQOMP-UHFFFAOYSA-N 480.351 5.898 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccccc3Cl)nc2-c2ccc(Br)cc2)c(C)c1 408698863 QDNWQRIKDMOAHP-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408701144 SDNNCCILBUWRTD-UHFFFAOYSA-N 461.798 5.464 0 40 JKAB CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3Cl)c(I)c2)C1=O 408810516 KWVLOJBPEOVTQW-SXGWCWSVSA-N 485.730 5.190 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccc(F)cc1 408823719 OOTHJNSSQCMWNF-NVMNQCDNSA-N 466.328 5.232 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3Cl)cc2)cc1 408922998 IFBABGHPWBLFFL-UHFFFAOYSA-N 477.007 5.021 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 408936518 KTLABCUIROROGF-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CC(C)(C)c1ccc(C2=N/C(=C/c3ccc(OC(=O)c4c(F)cccc4F)cc3)C(=O)O2)cc1 409017940 GNJQSNSZVKWRPZ-PXLXIMEGSA-N 461.464 5.826 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409109649 ISYAZKWYFHVEBX-UHFFFAOYSA-N 487.021 5.362 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409120934 WXMYQIBRFKWWBJ-OTSSDEFXSA-N 466.581 6.412 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC 409156514 GBVNAPMRMAXVCV-XDHOZWIPSA-N 474.966 5.121 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OCC(C)C 409172669 FLABPMFWPMGQBY-JAIQZWGSSA-N 474.966 5.058 0 40 JKAB Cc1ccc(C2=N/C(=C/c3ccc(OCc4c(F)cccc4Cl)cc3)C(=O)O2)cc1Cl 409198269 BIXVUJROPJTQPV-SSDVNMTOSA-N 456.300 6.364 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O 409222716 DEWCDWFLLRDALJ-XDHOZWIPSA-N 496.810 5.754 0 40 JKAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1 409328178 PSFFFDUFXKILRC-JCMHNJIXSA-N 452.576 5.664 0 40 JKAB CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1cc2cc(Br)ccc2o1 409348881 QRCYXJHUMMXHIH-BBRMVZONSA-N 477.428 5.261 0 40 JKAB O=C1S/C(=C\c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)C(=O)N1c1ccccc1 409354171 ZLDGSWMLODGSOZ-NDENLUEZSA-N 477.904 6.456 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 409407808 ACGNDJWMTUVOOL-UHFFFAOYSA-N 471.022 5.607 0 40 JKAB Cc1sc2nc(CS[C@@H](C)C(=O)N3CCCCC[C@@H]3c3cccn3C)nc(O)c2c1C 512556690 FPOKXNGPJLSKDY-FUHWJXTLSA-N 458.653 5.118 0 40 JKAB O=C(c1cccnc1)N1CCCCCCCNCc2cc(NCCc3ccc(F)cc3)ccc21 643574326 PPRKHUCJXPTIRT-UHFFFAOYSA-N 460.597 5.576 0 40 JKAB CCN1CCCCN(C(=O)CCCOc2ccccc2F)[C@@H](CC(C)C)COc2ccccc2C1=O 643582920 QLUXHXHQPZZFQO-QHCPKHFHSA-N 498.639 5.563 0 40 JKAB O=C(c1cc(-c2ccccc2)nc2ccc(Br)cc12)N1CCN(c2ccc(F)cc2)CC1 648694 HIFQLTSOAUWWAF-UHFFFAOYSA-N 490.376 5.766 0 40 JKAB CC[C@H]1CCCCN1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 825579 GIRJCYXOQINEEL-AWEZNQCLSA-N 481.316 5.582 0 40 JKAB Cc1ccc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1NC(=O)c1ccccc1 848998 FDWRNNUFHIPVKN-UHFFFAOYSA-N 465.336 7.066 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccccc3Cl)n2-c2ccccc2)c1 877741 SJBRKFXBNDLHHX-UHFFFAOYSA-N 492.004 5.466 0 40 JKAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1 905091 UMRVVYDZWVTBEZ-SFHVURJKSA-N 473.577 5.088 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cccc(C)c3[nH]c2=O)c(C)c1 923335 IRTDUXJHFFBPNE-UHFFFAOYSA-N 460.599 5.153 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3cccc(F)c3)C2=O)cc1 1008226 WXVUNIKDUVDDOK-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 1331749 XYTMSGFJAMXUBW-SANMLTNESA-N 476.548 5.660 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3ccccc3Cl)cc2c1 1335619 RGMKESFQSZLHIL-UHFFFAOYSA-N 462.937 5.210 0 40 JKAB C[C@@H]1CCc2c(sc3nc(C4CC4)n4c(SCc5cc(=O)[nH]c6ccccc56)nnc4c23)C1 1339642 SSLZHCKMOQOBMG-CYBMUJFWSA-N 473.627 5.475 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)c4ccccc4)sc3n2)cc1 2151783 OXKAQLUCCYNUGY-UHFFFAOYSA-N 450.563 6.761 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 2170829 WOMNJXAXBSEIIN-UHFFFAOYSA-N 486.641 6.361 0 40 JKAB CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)SC(C(=O)OCC)=C(C)N2c1ccccc1 2192161 PRCPUAHUMGBULR-XMMPIXPASA-N 483.615 5.084 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccc(Cl)cc2Cl)n1Cc1ccco1)CCCC3 2207839 CINSADUWHDFDFN-UHFFFAOYSA-N 477.438 6.577 0 40 JKAB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCOc1ccc(C)cc1 2216279 AXDMHMDRDWMTBA-UHFFFAOYSA-N 476.598 5.695 0 40 JKAB CC(C)CCSc1nnc2n(-c3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2283126 WLIFLIZVHPNYDZ-UHFFFAOYSA-N 484.669 6.443 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)C(c4ccccc4)c4ccccc4)cc3n2)cc1Cl 2320564 WTSIPFLKYKCPAN-UHFFFAOYSA-N 468.944 5.853 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(C)cc1 2440531 VAZSVJJGXNWMPK-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB CCCn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nc2ccccc2c1=O 2633823 VQPJGLGEBNTRHI-UHFFFAOYSA-N 461.612 5.689 0 40 JKAB O=c1cc(C(F)(F)F)c2ccc(OCc3nnc(-c4ccccc4Br)o3)cc2o1 2646272 NHLZKDJYQPAOIM-UHFFFAOYSA-N 467.197 5.203 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(C)c(C)c2)c1 2715926 OIHXAXFGQNWVNE-UHFFFAOYSA-N 483.593 6.096 0 40 JKAB Cc1c(-c2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2)c1-c1ccc(Cl)c(Cl)c1 2733469 QQKPWFGRVCLLEY-UHFFFAOYSA-N 466.170 8.267 0 40 JKAB Cc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)c1C 3012283 DTBWFPGQGOYLAD-JXFKEZNVSA-N 458.440 5.141 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@@H]2C)n(-c2ccccc2)n1 3354481 FAOVFNXIPVTVCH-PGRDOPGGSA-N 487.633 5.316 0 40 JKAB COCCNc1nc(CSc2ccc(Br)cc2)nc2sc3c(c12)CCCC3 3372294 PCRCEAUGSKBCJH-UHFFFAOYSA-N 464.454 5.683 0 40 JKAB CCOc1ccc(OCCSc2nnc(-c3ccccc3F)n2CCc2ccccc2)cc1 3442578 WOLHGOKPEAAGFW-UHFFFAOYSA-N 463.578 5.897 0 40 JKAB Cc1ccc([C@@H](C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1 3615499 LMGVRHVNXFNUDP-NDEPHWFRSA-N 453.586 5.981 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)c3c(N)c(-c4nnc(-c5ccccc5)o4)sc3n2)cc1 6157083 RWCNOMBDJZCNIB-UHFFFAOYSA-N 476.561 6.938 0 40 JKAB Cc1c(C(c2cccc(OCc3ccccc3)c2)c2c(C)n(C)c3ccccc23)c2ccccc2n1C 8398209 JKRVRCDKEONZFI-UHFFFAOYSA-N 484.643 8.046 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2c(C)cc(C)cc2C)CC1=O 8606485 RZWRCQAKFRITGQ-QFIPXVFZSA-N 453.586 5.929 0 40 JKAB CC(C)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCC3)nn2C)cc1 8635848 GBLFUEHNIRMNCU-QTJGBDASSA-N 450.627 5.628 0 40 JKAB biogenic,in-vitro CCOC(=O)Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccccc2C)s1 8715549 BNODEDJAZXLXOA-UHFFFAOYSA-N 482.565 6.053 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1 8756922 LNTMNNYIZOIISD-UHFFFAOYSA-N 471.601 5.098 0 40 JKAB Cc1c(S(=O)(=O)CCNC(=O)Nc2cccc(Cl)c2)c2ccccc2n1Cc1ccc(F)cc1 8808572 RMSQPXJMLFETBP-UHFFFAOYSA-N 499.995 5.386 0 40 JKAB O=C(Nc1ncc(Cc2ccccc2F)s1)c1oc2ccccc2c1COc1ccccc1 8818936 MTERKYUWNOJTNR-UHFFFAOYSA-N 458.514 6.451 0 40 JKAB CC(C)(C)c1ccc(/C=C/C(=O)N(Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)cc1 8869736 UBCLZMUMEUCMNJ-XOJXFWDVSA-N 461.627 5.366 0 40 JKAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3c(C)cccc3C)CC2=O)c1 8871389 GDKWGLIJSKKSOH-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB CC(C)Oc1cccc(C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)c1 8922409 ZAKFBTMUBKIPGF-UHFFFAOYSA-N 452.308 5.692 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3c(C)c(C)cc(C)c3C)c3cc(Cl)ccc32)cc1 8922749 JOLODBBKMOMVTK-NDEPHWFRSA-N 461.989 5.890 0 40 JKAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc21 8959657 OLAUKGFTTNXSBB-UHFFFAOYSA-N 467.953 5.717 0 40 JKAB CC(C)c1cccc2sc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nc12 9034520 LTZYFEMMEGRFGO-UHFFFAOYSA-N 455.627 5.900 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)c1 9064538 FREJWOMKDJUJII-UHFFFAOYSA-N 473.554 5.601 0 40 JKAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3c(ccc4ccccc34)N12 9089696 JQGVMZCUNUMEHY-SVYISMGTSA-N 484.555 5.402 0 40 JKAB O=c1oc2ccccc2c2c1C(c1ccc(OC(F)F)cc1)c1c(c3ccccc3oc1=O)O2 9090620 GOCBXQKJTPPODC-UHFFFAOYSA-N 460.388 5.787 0 40 JKAB COc1cccc(-c2nc3c(c(SCc4ccc(C)cc4)n2)Cc2c(CO)cnc(C)c2O3)c1 9116347 MMENOWJYMDPXFO-UHFFFAOYSA-N 471.582 5.645 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cs1 9128085 OSNKCCMNYRRZLQ-UHFFFAOYSA-N 487.610 5.766 0 40 JKAB O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 9189839 BZWABUITVJTJBG-UHFFFAOYSA-N 480.033 6.568 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)c(OC)c1 9272096 BDONBCDVWUSJHH-SANMLTNESA-N 469.585 5.240 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1S[C@@H](C)C(=O)Nc1ccc(N(C)C)cc1 9282941 CLISOFFIMRIRBW-HNNXBMFYSA-N 498.703 5.385 0 40 JKAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccccc5Cl)nc4c32)cc1OC 9358453 ZPTIIROOSUQHHJ-JOCHJYFZSA-N 486.915 5.453 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)cc1 9364733 OUQSUGGXQBJVPM-UHFFFAOYSA-N 476.583 5.197 0 40 JKAB Cc1ccccc1-n1nc2c(c1NC(=O)C1(c3ccc(Cl)cc3)CCCC1)C[S@@](=O)C2 9413906 UPTXLJYYEXFRQC-HKBQPEDESA-N 453.995 5.047 0 40 JKAB Cc1cc(-c2nnc(CSc3nnc([C@@H](C)N4CCCCC4)n3-c3ccc(F)cc3)o2)c(C)o1 9465043 WUVWUGLLUUHASY-MRXNPFEDSA-N 482.585 5.505 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(-c2cccc(Cl)c2)o1)c1ccccc1 9512984 AZOMQHMPDGMIBX-OAQYLSRUSA-N 465.962 6.179 0 40 JKAB O=C(Nc1ccc2c(c1)OCCO2)c1oc2ccccc2c1NC(=O)c1cccc2ccccc12 9518523 ITPXCWLHYZJVID-UHFFFAOYSA-N 464.477 5.862 0 40 JKAB CC(=O)Nc1ccc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cc1 9545942 UODZPQVIHVYKCV-NRFANRHFSA-N 453.951 5.361 0 40 JKAB O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9832008 QVPBKVFGTFVNGY-UHFFFAOYSA-N 463.994 5.630 0 40 JKAB S=C(Nc1cc(Cl)ccc1Oc1ccccc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 9876849 UEPOQFZIBUKXJT-UHFFFAOYSA-N 492.859 6.958 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(Cl)c4Cl)cc3)CC2)cc1 9892176 IQPTZCFJDKSAGP-UHFFFAOYSA-N 468.384 5.517 0 40 JKAB Cc1ccc(-n2cnnc2SCC(=O)N(Cc2ccccc2)Cc2ccco2)cc1Cl 9908400 DYIUNFHXSQMVON-UHFFFAOYSA-N 452.967 5.143 0 40 JKAB COc1ccc(/C=C/C(=O)NCCSCc2ccc(Cl)cc2Cl)c(OC)c1OC 9973425 CJHCVVTYIYGLIT-RMKNXTFCSA-N 456.391 5.082 0 40 JKAB O=C(CCCS(=O)(=O)Cc1ccccc1)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 10687175 OMYNGCZQYIHKQZ-UHFFFAOYSA-N 454.617 5.023 0 40 JKAB CCOc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)c3cc(Cl)sc3Cl)sc2c1 11068953 HDFYUXIBFRBYHM-LBPRGKRZSA-N 457.404 5.889 0 40 JKAB CCOC(=O)c1c(NC(=O)c2nc(SCc3ccccc3F)ncc2Cl)sc(C)c1C 11913758 OPFAZDULUMBSBK-UHFFFAOYSA-N 479.986 5.669 0 40 JKAB CCCCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 12193007 LDAKUXYTFVHLBP-AHKZPQOWSA-N 491.429 7.260 0 40 JKAB CC(C)Cc1nc2oc3c(=O)n(Cc4ccccc4Cl)cnc3c2c2c1COC(C)(C)C2 12324302 UBMHHJSYMXJMCM-UHFFFAOYSA-N 451.954 5.289 0 40 JKAB Cc1cc(C)c2c(NC(=O)c3ccc(C(C)(C)C)cc3)c(C(=O)N(C)c3ccccc3)sc2n1 12446496 VYBVOHZNJXYUIM-UHFFFAOYSA-N 471.626 6.740 0 40 JKAB COc1ccc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1OC 12479479 YAWSLGZHVJJECB-AREMUKBSSA-N 478.589 5.151 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12483209 FHGKXQNXIAEJPU-MHZLTWQESA-N 460.643 5.818 0 40 JKAB Cc1cccc2c(SCC(=O)Nc3nc(-c4ccccc4)cs3)nc(-c3ccc(F)cc3)nc12 12485697 WAENXFWFMKRJLW-UHFFFAOYSA-N 486.597 6.599 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)c3cccs3)cc2)cc1 12583449 XBFIJKRCCZHJBN-UHFFFAOYSA-N 492.578 5.041 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)OC(=O)CSc3ncnc4sccc34)n2)cc1 12616633 XXSPRBSYSYELPY-CYBMUJFWSA-N 484.628 5.040 0 40 JKAB COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(-c2cccc(Br)c2)nc1C 12776198 MQHFIOFXKVXGDI-UHFFFAOYSA-N 454.324 5.039 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)CSc2nc3scc(-c4cccs4)c3c(=O)n2C)cc1 12791030 MKJDNKRRQDJBOM-UHFFFAOYSA-N 483.640 5.437 0 40 JKAB CS(=O)(=O)c1cccc(C(=O)N(Cc2ccc(F)cc2)c2nc(-c3ccccc3)cs2)c1 12803582 DGQJTPUXNPDDFT-UHFFFAOYSA-N 466.559 5.200 0 40 JKAB COc1ccccc1N(CC(=O)Nc1c(C(C)C)cccc1C(C)C)S(=O)(=O)c1ccc(F)cc1 12806410 JVBYODXVAYMOLZ-UHFFFAOYSA-N 498.620 5.915 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)cc1C 12858720 VJPLZFRMEFNJPV-UHFFFAOYSA-N 487.353 7.386 0 40 JKAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1cnn(-c2ccccc2)c1C(F)(F)F 12940605 HTMKXSIVHSUFHP-UHFFFAOYSA-N 480.277 5.695 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)nc2Sc2ccc(C(C)(C)C)cc2)cc1 12955024 MPNRYROAFHAWPI-UHFFFAOYSA-N 474.651 6.734 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(CCC2=CCCCC2)C(=O)c2ccco2)c1OC 13025937 ZWZMSPHONYJCQZ-RUZDIDTESA-N 480.605 5.430 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCC3)cc1 13059823 KIFJUKCZSPGGMB-IBGZPJMESA-N 473.594 5.643 0 40 JKAB Cc1cc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)c(C)n1C(C)C 13117503 IINHQUTWOZTCMU-UHFFFAOYSA-N 459.015 5.820 0 40 JKAB CCOC(=O)c1sc2nc(C)nc(S[C@@H](C)C(=O)N[C@H](C)CCc3ccccc3)c2c1C 13134807 UCCZNCCAVUIHQP-ZBFHGGJFSA-N 471.648 5.103 0 40 JKAB CC(C)c1ccc(N(C(=O)[C@H](NC(=O)c2ccccc2F)C(C)C)c2nc3ccccc3s2)cc1 13150277 OCYALZUXQNBIKV-RUZDIDTESA-N 489.616 6.678 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2F)C(=O)N1Cc1cccc2ccccc12 14132424 ANIVQYBJSVUNCW-WGOQTCKBSA-N 469.537 6.794 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1 14200078 DZERRRWYNFILCA-DEOSSOPVSA-N 459.933 5.004 0 40 JKAB Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)ccc2o1 14269839 PJWLGLHUBASUJQ-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(CC)cc4)nc3cc2C)cc1 14270922 OBAHYOBIYNYKLH-UHFFFAOYSA-N 473.602 5.207 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccccc2)cc1Cl 14410086 ZAKOSXZDLISRSM-UHFFFAOYSA-N 460.990 5.578 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)OCc3ncc(-c4ccc(Cl)cc4)o3)cccc2c1=O 15354808 GJOJHYPAJCQYBQ-UHFFFAOYSA-N 471.896 6.434 0 40 JKAB CC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2cc(Cl)ccc2OCc2ccccc2)N1c1ccccc1 16292859 WNTYEWVZBMNRIY-SSEXGKCCSA-N 496.010 7.155 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5ccc(F)cc5)n4N)cc3)sc2c1 16805119 VWMRHCPAKSNZSP-UHFFFAOYSA-N 490.589 5.114 0 40 JKAB CCN1CCc2c(sc(NC(=O)c3nc4ccccc4s3)c2-c2nc3ccccc3s2)C1 17288802 WKXCMGVJWXBWCS-UHFFFAOYSA-N 476.652 6.265 0 40 JKAB O=C(Nc1cccc(Cl)c1)OC[C@H](CN1CCCCC1)OC(=O)Nc1cccc(Cl)c1 17302537 REARRABFLTYFOA-FQEVSTJZSA-N 466.365 5.645 0 40 JKAB O=C(N[C@@H](N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl)c1ccc(F)cc1 19902315 QMBKLVJFQQMUJL-QFIPXVFZSA-N 465.783 5.954 0 40 JKAB CCCCCCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 19911679 NJWXSPXSMVKFSL-NCELDCMTSA-N 497.636 5.601 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)CCc3ccccc3)c(Cl)c2)cc1 20450626 DIJALQXNQJYMNW-GOSISDBHSA-N 456.995 5.200 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1cccs1)N1C=Cc3ccccc3[C@@H]21 20462200 IFFGIPWNYOMBLL-BJESRGMDSA-N 474.969 5.108 0 40 JKAB O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CCCCC3)sc2n1)c1ccc(F)cc1 20583124 YNLIBDGXFIEGDE-UHFFFAOYSA-N 494.617 5.882 0 40 JKAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccccc3OC)n2-c2ccc(Cl)cc2)c1 21185835 HVFAKWGYSMQQLW-INIZCTEOSA-N 495.004 5.724 0 40 JKAB CCOc1ccc(-c2noc(-c3scc(-c4cccc(C)c4)c3-n3cccc3)n2)cc1OC 21730584 ZSBBQPRXSMJART-UHFFFAOYSA-N 457.555 6.639 0 40 JKAB C[C@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1Sc1ccccc1 21731804 RMHVIIWYDMEBJH-HNNXBMFYSA-N 453.618 5.053 0 40 JKAB CCOc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccc(F)cc1 22073834 BJENXHZOWFXBES-UHFFFAOYSA-N 488.441 6.624 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2cc(C)ccc2C)cc1 22275488 RJNQXZLIBYALOM-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2cc(Cl)ccc2C)cc1 22277629 NERDCKVKTNLERS-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 22430799 KDUCRARJNYQWDX-LJQANCHMSA-N 487.021 5.120 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc2ccccc2c1 22710037 JUJVALFFUUXMOL-UHFFFAOYSA-N 474.010 6.897 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c(Br)c4)cc3n2)cc1 22751567 MVVVQRHHXYJLNT-UHFFFAOYSA-N 493.405 6.095 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1c(-c2cccc(F)c2)csc1C(=O)NCc1ccccc1F 23126954 VAVIMKLCLNZNBE-UHFFFAOYSA-N 498.576 5.448 0 40 JKAB CCOC(=O)c1cc(Cl)c(OCC(=O)N(CC(F)(F)F)c2ccccc2OC)c(Cl)c1 24973890 YWGHNHVRWAHCBX-UHFFFAOYSA-N 480.266 5.153 0 40 JKAB CCCOP(=O)(OCCC)[C@@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 26780100 HRYOIBAJDKGZJK-LJQANCHMSA-N 458.417 6.572 0 40 JKAB O=C(CSc1ccc(Cl)cc1)Nc1cc(Br)c(O)c(Br)c1 32116392 ZJULQTYXUHEHBO-UHFFFAOYSA-N 451.567 5.301 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccc2nccnc2c1 32616831 SGRFEPLKYYTURX-RUZDIDTESA-N 493.954 5.489 0 40 JKAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N[C@H](C)C(=O)Nc1ccc(Cl)cc1 32925013 KSOMVKLSZCQNJP-CYBMUJFWSA-N 464.374 5.094 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)Nc1ccccc1Cl 33502894 IRWVRTSQNGMAOM-PEZBUJJGSA-N 458.901 5.764 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1cccc(C)c1C 34690984 WICQRNIXAMTTFR-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCc2ccccc2Cl)n1C 34897113 SHHYTUMFNBUKEU-LLVKDONJSA-N 455.798 5.559 0 40 JKAB CC(=O)Nc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)S2)cc1 35043058 RKUSDGQUQNRCFB-JAIQZWGSSA-N 482.905 5.549 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)cc2)c1 39754234 LFWZORUMOCCEBR-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB CCOC(=O)C[C@H](c1ccccc1)C1CCN(C(=O)c2ccc(C3SCCS3)cc2)CC1 40139136 XLXMKZPRKNFYBN-HSZRJFAPSA-N 469.672 5.754 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1C 44849768 YOGBIRGTPJJRAI-HXUWFJFHSA-N 474.582 5.663 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccccc3C(F)(F)F)c2)cc1 44903802 RMTVQRGVDYWWEO-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB CCc1cccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)cn2)c1 49422088 OHOQDTBVWFHLPE-UHFFFAOYSA-N 458.949 5.652 0 40 JKAB Cc1cc(N2CCN(Cc3ccc(Cl)cc3)CC2)n2ncc(-c3ccc(Cl)cc3)c2n1 54284496 FXYNXZCATXQRKO-UHFFFAOYSA-N 452.389 5.334 0 40 JKAB O=C(CCc1nc2ccccc2s1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57270692 RAPSIABQAQARIX-UHFFFAOYSA-N 456.615 5.190 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN[C@@H](c2ccc(F)cc2)c2cccs2)cc1 57270798 YJGPOCUMCBQRJT-SANMLTNESA-N 489.572 5.466 0 40 JKAB O=C(N[C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1)c1sc2ccccc2c1Cl 58954132 SMBCCUVXLOQLIZ-MRXNPFEDSA-N 466.912 5.667 0 40 JKAB CCOc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Cl)cc2Cl)cc1 59502171 SXOKQVRZTDXNJW-UHFFFAOYSA-N 469.324 5.293 0 40 JKAB Cc1nc(-c2cccc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3ccc(F)cc3)c2)oc1C 65614939 NOZIQOTYFRTWES-SANMLTNESA-N 496.542 5.559 0 40 JKAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)ccc1C)c1cccc(C)c1 67216890 XCTSLMDXGSJKFT-UHFFFAOYSA-N 463.628 5.518 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3Cl)nc3ccsc3c2=O)c(C)c1 67217374 UDHRRMHJXCOHRJ-UHFFFAOYSA-N 473.982 5.587 0 40 JKAB COc1ccc(-c2nc(CSc3nccn4nc(-c5cc(C)ccc5C)cc34)c(C)o2)c(OC)c1 67225356 FFRIBUKGQFUDHR-UHFFFAOYSA-N 486.597 6.286 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc3c(c2)OCO3)cc1 67259800 NWXSVQCGKRJVSV-UHFFFAOYSA-N 498.604 6.510 0 40 JKAB Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3ccc(Cl)cc3)c(=O)c12 67260451 NQAZYTZXKKJGBE-UHFFFAOYSA-N 469.353 5.839 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@H](N(Cc2ccccc2)C(=O)Cc2csc(-c3cccnc3)n2)C1 72271238 GLJFHFCQJLEMOY-QHCPKHFHSA-N 492.645 5.176 0 40 JKAB O=C(CSc1nnc(COc2ccc(Br)cc2)n1Cc1ccccc1)c1ccccc1 72329976 AKHZWLKTOZFPJO-UHFFFAOYSA-N 494.414 5.643 0 40 JKAB CCS(=O)(=O)Nc1ccccc1-c1cc(-c2ccccc2)c2cc(Br)ccc2n1 96012507 ODHDZRWVBGLPDS-UHFFFAOYSA-N 467.388 6.093 0 40 JKAB Clc1ccc(-c2nc3n(n2)[C@H](c2ccccc2)C=C(c2ccc(Br)cc2)N3)cc1 100903064 GDSHMPXGZKGFNO-NRFANRHFSA-N 463.766 6.417 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(F)cc2)C(=O)N1c1ccc(Cl)cc1Cl 102663126 ARTLOQKLSBNWJP-PCCBWWKXSA-N 457.288 5.184 0 40 JKAB C[C@H](C(=O)N1c2ccccc2[C@@](C)(c2ccccc2)CC1(C)C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 102676433 HYBFQIXAQRMZGS-LIWGRTDTSA-N 458.602 5.072 0 40 JKAB COc1ccc(OC)c([C@H]2CC3=Nc4onc(C)c4[C@H](c4cccc(Cl)c4)C3=C(O)C2)c1 102730687 CVVYXNWSHNNWSQ-WNSKOXEYSA-N 450.922 6.261 0 40 JKAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C)cc4C)[C@H]3C2=O)cc1 102762684 YLBGUIGLMBCHGJ-UODIDJSMSA-N 456.542 5.143 0 40 JKAB CCOC(=O)c1c(N/C=C2/C(=O)N(c3cccc(Cl)c3)C(=O)c3ccccc32)sc(C)c1C 103004218 FXALYEYKNMFGFD-DEDYPNTBSA-N 480.973 5.835 0 40 JKAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1sc2ccccc2c1Cl 106107172 ZGNGNGOAJQVCPQ-UHFFFAOYSA-N 467.333 6.261 0 40 JKAB Fc1cccc(Cl)c1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(Br)cc3)=NN21 106937262 CVLJKVHPYIBYHP-DENIHFKCSA-N 457.730 6.484 0 40 JKAB CCCOc1c(Br)cc(CNc2ccc(F)c(Cl)c2)cc1Br 106965088 BFLXLLUYSPQTON-UHFFFAOYSA-N 451.561 6.405 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(CNc3cccc(Cl)c3)cc2Br)c1 108031720 OIXVGSYMUYMKAO-UHFFFAOYSA-N 473.798 6.349 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1c1cccc(Cl)c1 113836165 GPGXHFAWOYUJRX-UFFVCSGVSA-N 490.795 7.467 0 40 JKAB CC(=O)OC[C@@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 135604426 SYAZYBRDBNTORM-KSCUBHJPSA-N 498.704 6.759 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OC(C)=O 214704869 BMPULKKAPBXQGM-VXLYETTFSA-N 466.342 5.554 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)/C(=C/c1ccccc1C(F)(F)F)NC(=O)c1ccccc1 215701654 ANHMOJRYKSDRJQ-ZHZULCJRSA-N 494.391 6.014 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 222583519 ARDPSSJCVYWSNZ-UHFFFAOYSA-N 493.485 5.988 0 40 JKAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223072283 GJRHYBQAGZGZJB-NHCUHLMSSA-N 462.402 5.657 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1 223087911 ZZLXBNIIROLXHT-UHFFFAOYSA-N 454.658 6.196 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 223259326 AJJGWYGQCRSHHF-NDEPHWFRSA-N 470.657 6.239 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1Cc1ccco1 223363310 SRPGBPGAXOOAOK-VXKWHMMOSA-N 470.381 6.414 0 40 JKAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c(Br)c1 223364156 ICAIGOTXWIGUBU-DHIUTWEWSA-N 494.414 6.178 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCC3)c2C)cc1 223418035 XLKZFDAPVAHBCM-CLJLJLNGSA-N 460.647 5.796 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1C 223418852 WCXHJFPMLQWOIN-FQEVSTJZSA-N 485.049 5.722 0 40 JKAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223423810 YEWSXKVYXQHNJD-HHHXNRCGSA-N 463.021 5.959 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 223466088 KSSZNFOHLLQQAP-QGZVFWFLSA-N 497.488 5.569 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 223493161 BWNAKWXGUQXBNS-FQEVSTJZSA-N 485.839 5.748 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223774011 KOBKISFECCSYCX-WUFINQPMSA-N 476.605 6.211 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223833545 YYAQWICJVHWVIM-RPBOFIJWSA-N 485.565 5.616 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1 224158160 YCYQKNPYZUWDDB-VWLOTQADSA-N 452.664 5.652 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Br)c2)c1 224243819 VFLVTSHVIJQHJU-BJKOFHAPSA-N 489.442 6.120 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1C 224275765 FBAUJNUIMUAPFI-JWQCQUIFSA-N 492.570 6.685 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1cc(C)cc(C)c1 224321624 FZLWNOIWQAXFTP-UIOOFZCWSA-N 482.609 5.453 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)cc1 224327712 OMRLJCWIGVMWAA-JWQCQUIFSA-N 481.650 6.222 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224355352 CGAOSOKICCXYRX-VWLOTQADSA-N 485.068 5.883 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 224427703 NILMQJASMPWJLC-NRFANRHFSA-N 467.462 5.560 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 224575217 SHGPYRINXUUEQM-HHHXNRCGSA-N 490.669 5.095 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1CSc1ccc(C)cc1 224662155 IECXVYAPNJJYBX-UHFFFAOYSA-N 456.405 6.701 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cc(C)[nH]c3C)cc2)cc1 224694570 SAYCQOGNUPGFIE-IZZNHLLZSA-N 454.599 6.304 0 40 JKAB Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3C3CCCC3)cc2)cc1 224700320 BMQGHLQNEANGMP-VMPREFPWSA-N 494.664 7.276 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc(Cl)cc2C)S(C)(=O)=O)cc1 224769579 QPEWCCXCEQCVKA-LJQANCHMSA-N 465.059 5.561 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)c(OC)c1 224814216 XBMYQHFUFQKGGK-SVBPBHIXSA-N 499.640 5.133 0 40 JKAB Cc1ccc(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224837321 UNXFGWROKKRXCN-GDLZYMKVSA-N 468.641 5.545 0 40 JKAB C[C@H](CNC(=O)c1ccc(CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1)c1ccccc1 224866944 AKINDKBBVSBYFK-GOSISDBHSA-N 490.547 5.205 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224902603 SPWURVAPVKOYCZ-RUZDIDTESA-N 479.020 5.192 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)ccc1F 224913021 PPWNXLXWSHRFPT-RPBOFIJWSA-N 477.992 6.928 0 40 JKAB COc1cccc(CN(C(=O)CSCc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224932220 VBIOETQCVSJQMV-OAQYLSRUSA-N 468.663 5.103 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(Cl)c2)cc1 224966882 KKYYWKILQXXKBL-DQEYMECFSA-N 491.016 5.720 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1Cl 224968734 UURKPHGZNDOTOS-BJKOFHAPSA-N 476.005 5.166 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225005288 OTNMBHWXSIBPHZ-SANMLTNESA-N 466.691 5.793 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 225280574 GZQIZJZODIIITN-FUHWJXTLSA-N 465.421 5.321 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1 225335347 GBZVZVKEXIMOIR-UXHICEINSA-N 474.449 5.870 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)n1-c1cccnc1 225366257 YYCJUSUWOBVKAG-NSOVKSMOSA-N 495.652 6.074 0 40 JKAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 225380953 BSCSZAMEHMLRMM-HXUWFJFHSA-N 458.624 5.089 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1C 225461798 BFTQZNYUNZXQCI-SANMLTNESA-N 476.592 5.069 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 225692196 WBFDCJNWZSEEKN-MRXNPFEDSA-N 485.452 5.555 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)c2ccccc12 225937224 ANPOPGISMNLOEJ-UHFFFAOYSA-N 492.018 7.669 0 40 JKAB CCOc1ccc(NC(=O)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc2)c2ccccc12 225944334 SCXUTGCJYPXVGJ-UHFFFAOYSA-N 485.627 7.600 0 40 JKAB C[C@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCCCc3ccccc3)n2)C1 260710231 FDBSGMIHWGOTHW-SFTDATJTSA-N 466.699 5.011 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccc(OC)cc3)c(Br)c2)cc1 408554205 CGZOCQDYYULPOJ-UHFFFAOYSA-N 471.351 5.096 0 40 JKAB O=C1CS[C@@H](c2cc(Br)ccc2OCc2cccc(F)c2)N1c1ccc(Cl)cc1 408555673 HDBATNIYDMTTAL-QFIPXVFZSA-N 492.797 6.599 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)C2)c(C)c1 408560316 OMDFVLUWLKBVMC-QFIPXVFZSA-N 478.614 5.444 0 40 JKAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408598379 ZQBFRGZDSDGTSU-UHFFFAOYSA-N 462.921 5.007 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Oc1ccccc1 408604832 IODMWDZCSOJDHL-UHFFFAOYSA-N 492.984 5.966 0 40 JKAB O=C(O)/C(=C/c1cc(Br)c(Sc2ccccc2)o1)Sc1nc2ccccc2[nH]1 408634427 RBIMMULJMBXDOR-BOPFTXTBSA-N 473.373 6.287 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2)cc1C 408643708 CFMNDYGWZOWOLH-UHFFFAOYSA-N 480.948 5.650 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)c(C)c1 408693595 AOXVHCOOQRQQIM-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1cccc(Cl)c1NC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408699714 YSBNPEGWYMJQIP-UHFFFAOYSA-N 492.193 7.109 0 40 JKAB O=C(Nc1ccc(F)cc1F)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705208 ZTECGTIIRUFKET-QHCPKHFHSA-N 458.917 5.645 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)S1 408810086 IWOBJAZMKVHXJN-UHFFFAOYSA-N 481.597 6.499 0 40 JKAB Cc1ccc(-c2sc(NC(=O)c3ccc(Cl)cc3Cl)nc2-c2ccccc2)cc1C 408822688 CRNUKPNHKBLPHE-UHFFFAOYSA-N 453.394 7.653 0 40 JKAB Cc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)c1sc2ccccc2c1Cl 408843527 LWPSJSCCLKAFLF-UHFFFAOYSA-N 460.942 5.764 0 40 JKAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 408920656 LZTWVMCIRFHOLQ-UHFFFAOYSA-N 468.644 5.593 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)Nc1cccc(Cl)c1 409003869 LPBPDVJFJRFFQO-UHFFFAOYSA-N 485.831 5.065 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(OCc4ccc(F)cc4)c(Cl)c3)C2=O)cc1 409042032 XDGRMFLYYPOPAR-IWIPYMOSSA-N 497.975 6.482 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)cc1C 409057967 NIKJKGMVPCWTKL-UHFFFAOYSA-N 495.830 5.332 0 40 JKAB CCCc1sc2nc(SCC(=O)c3ccccc3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409110115 RLQJOSJPAYUDDM-UHFFFAOYSA-N 462.640 6.300 0 40 JKAB CCCc1sc2nc(SCC(=O)N3CCCC3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409110249 AGGFMTZRSATNGU-UHFFFAOYSA-N 455.649 5.039 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccc(Br)cc23)C1=O 409123447 HCDIVNHBPCOLIE-UKWGHVSLSA-N 473.367 6.036 0 40 JKAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OC(c4ccccc4)c4ccccc4)cc3C2=O)c1 409179219 NXIKHFQQBGJKMF-UHFFFAOYSA-N 461.517 6.050 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(C(=O)O[C@@H](C(=O)c3ccc(C)cc3)c3ccccc3)c2)cc1 409181949 GZWJTLAIDMMBSW-MUUNZHRXSA-N 463.533 6.337 0 40 JKAB COc1ccccc1OCc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 409182171 ITQLXMMIRSIBRN-NDEPHWFRSA-N 486.951 6.709 0 40 JKAB CCC(=O)Nc1cc(OC)c(C(=O)O[C@H](C(=O)c2ccc(Cl)cc2)c2ccccc2)cc1Cl 409184646 YLYIVYHFXCEKOM-DEOSSOPVSA-N 486.351 6.132 0 40 JKAB O=C1S/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)N1c1cccc(Cl)c1 409212220 QDJMXWPGLYKEMG-JFLMPSFJSA-N 495.003 7.737 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccccc1Cl 409222387 WXGDYGVRKSMUPO-WSDLNYQXSA-N 497.378 5.982 0 40 JKAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C2=O)cc1 409245970 BTACNGHLZOPTHD-YDZHTSKRSA-N 467.352 5.974 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2cccc(C)c2)cc1 409319224 CFOUTWXHOKHLIJ-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB Cc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1S(=O)(=O)Nc1cccc(C)c1C 409410711 OREAZPYBUMZNFL-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB CCOc1ccccc1-c1cc(-c2cc(F)c(F)cc2OCC(=O)O)nn1Cc1ccccc1OC 585264580 HXNPTEVHWXAGKI-UHFFFAOYSA-N 494.494 5.414 0 40 JKAB CC(C)CCN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(C(C)(C)C)cc1)O2 585267440 OQYMICPLYSPMLV-MUUNZHRXSA-N 451.607 5.493 0 40 JKAB O=C(NCCc1ccccc1Cl)c1ccc2c(c1)Cc1cccc(c1)CNCCCCCO2 643584194 XCKMTZRJNSTGNI-UHFFFAOYSA-N 463.021 5.556 0 40 JKAB CCCCCc1ccc(C(=O)N2CCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)cc1 643587803 OHOZXDVDVCIQCE-UHFFFAOYSA-N 476.705 7.405 0 40 JKAB Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)C4(c5cccc(C)c5)CCOCC4)C3)n2)c1 2037846166 SHDQLZXQZBDEIW-QHCPKHFHSA-N 471.601 5.340 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)c2ccccc2)c(C(=O)O)c1 2037854234 BKNKQYORXGJEBN-IBGZPJMESA-N 465.977 6.330 0 40 JKAB COc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(C)c2C)n1-c1ccccc1 650924 GNOVCQVJJPMSJF-UHFFFAOYSA-N 474.586 5.203 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2 673784 LJBLJXHLMIMHFF-NVXWUHKLSA-N 473.257 6.242 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(Cl)cc3)cc12 844091 GCOFJAUJQWITGJ-UHFFFAOYSA-N 497.956 5.525 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1cc(Cl)cc(Cl)c1 849496 AYXSRFZYOLRVIY-UHFFFAOYSA-N 459.152 5.537 0 40 JKAB O=C(CSc1nnc(COc2cccc3ccccc23)o1)N(c1ccccc1)c1ccccc1 863292 IQWBBABGNNFVQU-UHFFFAOYSA-N 467.550 6.259 0 40 JKAB COc1cccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2ccccc2Cl)c1 1329458 QQSHPCSIMDKKGP-UHFFFAOYSA-N 497.983 5.411 0 40 JKAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 1331812 JFSKTMZCNFFNID-AREMUKBSSA-N 458.558 5.521 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)C[C@@H](C)CC4 1339661 JTFAEYJHFXERHB-AWEZNQCLSA-N 493.658 5.471 0 40 JKAB COc1cc(-c2nnc(N(C(=O)c3cccc(Cl)c3)C3CCCC3)s2)cc(OC)c1OC 1345687 ZWQREORLONGXFG-UHFFFAOYSA-N 473.982 5.474 0 40 JKAB Cc1cccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)Nc2ccc(F)cc2)c1 1371670 WBLHHIRYEOPDID-UHFFFAOYSA-N 457.549 5.869 0 40 JKAB O=C(CSc1nc(CCc2ccccc2)nc2sc3c(c12)CCCC3)NCc1cccs1 1372110 MQCXNGQNRRUKER-UHFFFAOYSA-N 479.696 5.825 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)sc2c1CC[C@H](CC)C2 1413021 XWMNXAXOBRWAMM-LBPRGKRZSA-N 487.569 5.288 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccc(Br)cc1 1469869 XWSPRGPUGIYMBC-UHFFFAOYSA-N 494.370 5.401 0 40 JKAB CCCOc1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1OC 2081032 BURQLPYVJOJWRF-SXGWCWSVSA-N 497.716 5.087 0 40 JKAB CCOc1c(Br)cc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1OC 2081815 IPVCFPFHTAUFSU-VIZOYTHASA-N 471.134 5.508 0 40 JKAB Cc1cccc(N2C(=O)c3cc(I)ccc3N[C@H]2c2ccc3ccccc3c2)c1 2085554 ONDXCGUXPBPGEB-XMMPIXPASA-N 490.344 6.524 0 40 JKAB CCOC(=O)c1sc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c(C(=O)OCC)c1C 2087667 IPIZRXANCNLQBI-OAQYLSRUSA-N 483.611 5.882 0 40 JKAB CC(C)(C)c1cc(C(=O)N[C@H](c2ccccc2)c2ccc(Br)cc2)cc(C(C)(C)C)c1 2183351 CVAQAVFYRUAVNS-RUZDIDTESA-N 478.474 7.564 0 40 JKAB Cc1ccc(-c2nc3nc4ccccc4nc3n2-c2cccc(I)c2)cc1 2214026 FSGNIUJPHQOZER-UHFFFAOYSA-N 462.294 5.549 0 40 JKAB CC[C@@H](Sc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1)C(=O)Nc1ccc(Cl)cc1 2232174 UHSMNXGEFHZYKC-OAQYLSRUSA-N 496.057 7.020 0 40 JKAB COc1ccc(CCn2c(N)c(C(=O)NCc3ccccc3Cl)c3nc4ccccc4nc32)cc1 2254424 IZYOPKDXRFZGLJ-UHFFFAOYSA-N 485.975 5.001 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccc(C)cc1 2255120 LGIQPRFPHAMPBU-BJKOFHAPSA-N 490.991 6.661 0 40 JKAB Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1CCc1ccccc1 2333924 JDGQPEWWVTYRQO-UHFFFAOYSA-N 497.407 5.549 0 40 JKAB CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 2342048 RPPBVFGHCQBKFU-XMMPIXPASA-N 482.561 6.250 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1 2354270 ADBQWEUBXARUEY-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1ccccc1-c1ccccc1 2357798 LSQPBNJZEKUDBK-UHFFFAOYSA-N 463.566 5.727 0 40 JKAB Nn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(Cl)cc1Cl 2422284 FLFKETCJRSHTLX-UHFFFAOYSA-N 463.177 5.003 0 40 JKAB CSc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCC(C)CC2)cc1 2546406 SDMSOVBQVRSOOV-RUZDIDTESA-N 464.700 7.160 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1C 2627630 FBXAJCQAELXERZ-QGZVFWFLSA-N 450.564 5.128 0 40 JKAB CCOc1ccc(C(=O)c2cnc3ccc(Cl)cc3c2S(=O)(=O)c2ccc(F)cc2)cc1 2693750 VLEUECBLZAPGBO-UHFFFAOYSA-N 469.921 5.490 0 40 JKAB COc1cc(NC(=O)c2ccccc2)c(Cl)cc1NC(=O)C(c1ccccc1)c1ccccc1 2756616 KKUAOOCANFZGIJ-UHFFFAOYSA-N 470.956 6.372 0 40 JKAB CC1=C(C)SC(=c2sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C=C(c2ccc(C)cc2)N=3)S1 3192626 UDCJIKKIQHJYJL-HXUWFJFHSA-N 483.083 5.932 0 40 JKAB O=C1NC(=S)NC(=O)C1=Cc1c2oc(-c3ccccc3)cc(-c3ccccc3)c-2c2ccccc12 3269829 ABULHTJLVBIMSD-UHFFFAOYSA-N 474.541 5.786 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCC(C)C)c(OC)c2)c(OC)c1 3299922 DHAOHLGCIXPTHO-AREMUKBSSA-N 462.546 5.518 0 40 JKAB CCCOC(=O)c1c(N)oc2c(-c3ccc(C)c(Cl)c3)c3c(C(=O)OCCC)c(N)oc3cc12 3625352 MFANUATZBVOOLB-UHFFFAOYSA-N 484.936 6.106 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1 3655630 JNWBXFLBMYQHRE-UHFFFAOYSA-N 492.369 6.567 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c1 4109818 LBULJWJLMAKJEN-UHFFFAOYSA-N 465.541 5.467 0 40 JKAB CCOC(=O)[C@@H]1C[C@]2(c3ccccc3)C(=O)[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1 4945871 CRJBDNJRGXZVMW-HUTUBIKLSA-N 484.595 6.639 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 6135494 WMLPMFPFQALTBA-UHFFFAOYSA-N 459.590 5.937 0 40 JKAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)c3N2)c1 6232554 VJHBEKOTILEWGL-QSXDINTFSA-N 476.543 5.593 0 40 JKAB CCCOc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)[C@H]2CCS(=O)(=O)C2)cc1 8385334 SWNOTZHREJXODG-KRWDZBQOSA-N 478.035 5.173 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)cc1 8438256 LFGPMLGREBFEFL-UHFFFAOYSA-N 491.594 5.247 0 40 JKAB Cc1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)cc3C2=O)c1 8449379 VOIJPXGFRZGNKD-UHFFFAOYSA-N 475.500 5.502 0 40 JKAB CC(=O)Nc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)c1 8719061 OSUNNQPLMRLITM-UHFFFAOYSA-N 492.384 5.029 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc3ccc(F)c(Cl)c3)n2)cc1 8815559 JWECKXMXISXICS-UHFFFAOYSA-N 473.314 6.996 0 40 JKAB CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2Cl)CC1 8898188 QONMDEMWOVLEKN-UHFFFAOYSA-N 489.428 5.132 0 40 JKAB COc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1NC(=O)c1cccs1 8900789 CLBXGGNXVAAHGB-UHFFFAOYSA-N 487.364 6.828 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc(Cl)s1 8922983 KKLOLIYOUMYCEK-NRFANRHFSA-N 466.773 5.716 0 40 JKAB COc1ccc(NC(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]32)c(OC)c1 9033918 OKEJKONQSIJDLZ-PIZZNKLWSA-N 464.650 6.659 0 40 JKAB biogenic N=C1C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N=C2SC=C(c3ccccc3)N12 9046287 JIAXMLIBHLQVPB-UHFFFAOYSA-N 476.901 5.812 0 40 JKAB COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2cc(C)cc(C)c2)c1C 9059264 XUGOZWFSWBGDIT-UHFFFAOYSA-N 480.630 5.867 0 40 JKAB O=C1N(Cc2ccccc2)c2ccccc2[C@]12Oc1ccccc1[C@@H]1CC(c3ccc(Cl)cc3)=NN12 9066229 PWXQWXHMGJROQV-FIBWVYCGSA-N 491.978 6.283 0 40 JKAB COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccc(Br)cc3)cc2O)cc1 9129612 WBEABKNVUABATK-UHFFFAOYSA-N 451.320 5.799 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(Br)c2)c1 9159928 WRLVYSCNNZBKPS-HXUWFJFHSA-N 465.278 5.148 0 40 JKAB O=C(c1sc2ccccc2c1Cl)N(Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 9190851 CJKKVVUFQINWRQ-AWEZNQCLSA-N 454.400 5.038 0 40 JKAB aggregator CCn1c(SCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)nnc1-c1ccccc1 9313671 DRVHBNZPSYEJIT-OAQYLSRUSA-N 466.657 5.354 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3cn(C)c4ccccc34)[C@@H](c3ccc(F)cc3)C2)cc1 9391776 VQOGNPXCAJGIRF-RUZDIDTESA-N 473.573 5.796 0 40 JKAB COc1cc([C@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)ccc1OCc1ccc(Cl)cc1 9410156 OJUAUUNJUIARHA-HXUWFJFHSA-N 487.943 5.152 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3F)n2C2CCCCC2)cc1OC 9507953 GDBYNLGNKIQKMP-UHFFFAOYSA-N 470.570 5.337 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 9601948 WNWGJEJPGUQBPI-UHFFFAOYSA-N 458.699 5.567 0 40 JKAB O=C(Nc1cccc(Cl)c1Cl)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 9780105 VOPPDJNHXKCNNY-UONOGXRCSA-N 489.712 6.756 0 40 JKAB CCC(=O)N(c1nnc(SCC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)s1)C1CC1 9831866 IHCPOGMZAIRIFP-INIZCTEOSA-N 466.632 5.080 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3)c3ccc(Cl)cc3c2=O)cc1 9856132 RFLZQKYYSNPVEH-UHFFFAOYSA-N 474.944 5.096 0 40 JKAB C[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(C(C)(C)C)cc1 10111767 SCVLISXUOTUMAI-WTYVLRPYSA-N 472.654 6.249 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3o2)cc(OC)c1OC 10120250 OUKVHBLWIOZHQI-SDNWHVSQSA-N 496.519 6.433 0 40 JKAB COc1cc(/C=C/C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC 10166170 OBHQBXZTCIUEOV-RUDMXATFSA-N 492.519 5.227 0 40 JKAB CC(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 10253538 OCLYTTBQQYJGSE-UHFFFAOYSA-N 465.394 5.007 0 40 JKAB COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccc(C)cc3Cl)c2cc1OC 10272829 ATRNSISCYSDMAM-UHFFFAOYSA-N 491.975 5.231 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4c(Cl)cccc4Cl)cc3C[C@H]2C)cc1 10326773 IFLSRUKJFQDBBY-OAHLLOKOSA-N 475.397 5.694 0 40 JKAB O=c1c2c3c(sc2nc(SCc2nnc(-c4ccccc4Cl)o2)n1C1CCCC1)CCCC3 11069797 FSPWOMJPQZAQMJ-UHFFFAOYSA-N 499.061 6.448 0 40 JKAB Cc1cccc(-n2nc3c(c2NC(=O)C(c2ccccc2)c2ccccc2)C[S@](=O)C3)c1C 11726349 MYEMESVRYNPWJP-MGBGTMOVSA-N 455.583 5.022 0 40 JKAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3c(C(=O)Nc4ccccc4)oc4ccccc34)[nH]n2)c1 12062848 NSOVTQXVMHJFQS-UHFFFAOYSA-N 466.497 5.650 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2c(C)cccc2C)n1Cc1ccccc1 12494165 KCCPOTOMFXDDGE-HXUWFJFHSA-N 472.614 5.738 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)CC1 12566904 NTCJAOPIDCGBHP-UHFFFAOYSA-N 467.363 5.080 0 40 JKAB Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)c4ccccc4F)sc3nc2c1 12635816 JNRUULWAUYZHOL-UHFFFAOYSA-N 461.562 5.603 0 40 JKAB O=C(COc1ccc(Br)cc1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1 12643599 ADJQZPFQWJHMCT-UHFFFAOYSA-N 490.785 5.503 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=O)Nc3cccc(Cl)c3)cc2c1 12706607 KSIQBQJCYDQPLW-UHFFFAOYSA-N 455.002 5.120 0 40 JKAB CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(CO)CC[C@]3(C(=O)O)CC[C@]21C 12726004 CZWBKSDPBWNHGO-DPJNYECVSA-N 472.710 6.206 0 40 JKAB biogenic,in-vitro COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N(Cc2cccnc2)C2CC2)cc1OC 12798943 LKQMQNZRYPOHIE-RVDMUPIBSA-N 480.568 5.156 0 40 JKAB COc1ccc(Oc2cc(NC(=O)[C@@H]3CCCN(C(=O)c4cccs4)C3)ccc2OC)cc1 12850723 AVULASDECJOGIX-QGZVFWFLSA-N 466.559 5.049 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1ccc(Cl)c(Cl)c1 12851510 BELJLDGLRMOUEJ-UHFFFAOYSA-N 458.292 6.200 0 40 JKAB O=C(NC1CCCC1)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1cccc(C(F)(F)F)c1 13025275 BVTPOZXTHCSJJF-OAQYLSRUSA-N 457.452 5.140 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)N(c1ccccc1)C1CCCCC1 13040498 FLHRQRKJIHJCQT-XMMPIXPASA-N 494.636 5.721 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](Sc2cccc[n+]2[O-])c2ccccc2)sc2c1CC[C@@H](C)C2 13073009 QKNLMFAXRBJERM-OPAMFIHVSA-N 482.627 5.155 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccc(F)cc1)Nc1c(Cl)cccc1C(F)(F)F 13108557 ITTGLEIPHCDELU-UHFFFAOYSA-N 481.829 5.872 0 40 JKAB CCOc1ccccc1[C@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1cccs1 13497288 LBKUOFMSOBAMFD-XMMPIXPASA-N 482.671 6.041 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O 13499244 BDIROMBDGZLACS-NDEPHWFRSA-N 498.675 5.778 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)[C@@H](c2nnnn2C(C)(C)C)C(C)C)cc1 13500217 YMCSSPZYDLJVGQ-RUZDIDTESA-N 472.637 5.286 0 40 JKAB CCc1nc(SCC(=O)N2c3ccc(C)cc3[C@H](C)CC2(C)C)c2cnn(-c3ccccc3)c2n1 13561679 ZBUARFOUXAEUAR-LJQANCHMSA-N 485.657 6.097 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3nc2Cl)C(=O)c2cccc(F)c2)cc1OC 13561994 ZBZLLJCRWFNOCY-UHFFFAOYSA-N 492.978 6.504 0 40 JKAB Cc1ccc(CCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 13668972 VMYSUISTQJKDQG-UHFFFAOYSA-N 491.440 5.246 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 13673336 FTOKPPSZYDUHFS-GOSISDBHSA-N 465.059 5.370 0 40 JKAB CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1OC 13770489 DIDRDADLVCXBRP-ZNZIZOMTSA-N 490.531 5.064 0 40 JKAB CCN(CC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)Cc1ccc(Cl)s1 14068329 YXJMASOOBRMXMG-UHFFFAOYSA-N 457.983 5.123 0 40 JKAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 14117548 QPUVZXJOHRFSGF-UHFFFAOYSA-N 498.958 5.897 0 40 JKAB COc1cc(C)c(NC(=O)c2ccccc2OCc2cccc(Br)c2)cc1OC 14139639 LBKANESDQKUHOI-UHFFFAOYSA-N 456.336 5.606 0 40 JKAB Cc1cc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)ccc1Br 14154097 NDMKMIYTADUYJM-JOCHJYFZSA-N 471.376 5.377 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cc1Cl 14155209 MLPJWPZCGNNCOO-UHFFFAOYSA-N 450.347 5.747 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)o1 14201414 HZWFUBKLVFWCNM-HOTGVXAUSA-N 498.605 5.457 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)cc3O)nc2c1 14270169 KRXDBDGAFBFADC-UHFFFAOYSA-N 465.962 5.906 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 14273008 OADJRIYTIWFRKI-UHFFFAOYSA-N 462.977 6.658 0 40 JKAB COC(=O)c1sc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)nc1C 14274954 QXMFFKSTRFZNPB-GQCTYLIASA-N 496.397 5.331 0 40 JKAB Cc1cc2sc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3Cl)nc2cc1Cl 16284235 GRPFHHHSFUPGHH-HWKANZROSA-N 456.807 6.091 0 40 JKAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)[C@H](C)c3ccc(-n4cncn4)cc3)cc12 16499225 YXBPATNNODNEEK-QGZVFWFLSA-N 474.565 5.008 0 40 JKAB CCOP(=O)(OCC)c1nc(C(c2ccccc2)c2ccccc2)oc1NCc1ccc(F)cc1 16753907 RDEFIRHTYUTJTQ-UHFFFAOYSA-N 494.503 6.497 0 40 JKAB C[C@@H](Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1)c1ccccc1 16757953 RMQZMVUYQFNRLJ-GOSISDBHSA-N 486.438 7.703 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccccc2)cc1 16789360 YVSZCGDCDCJXFA-UHFFFAOYSA-N 458.587 5.502 0 40 JKAB CCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1ccc(Br)cc1 19927288 WYSREWXDSQVOBE-UHFFFAOYSA-N 471.207 6.009 0 40 JKAB CC(C)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1 20448506 GTZAAVUZPPTJEE-KRWDZBQOSA-N 469.006 5.856 0 40 JKAB C[C@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 20492240 PVLNNRWXRJIALO-HNNXBMFYSA-N 481.376 5.205 0 40 JKAB O=C(c1ccc(Oc2ccccc2)cc1)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1 20743542 RWKMCPHJQUTXAY-UHFFFAOYSA-N 495.551 5.346 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(N3CCC(Cc4ccccc4)CC3)cc(C(F)(F)F)c12 21548795 VUZZPDYGOXQLLI-UHFFFAOYSA-N 450.508 6.207 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2cccc(C(F)(F)F)c2)cc1 22276806 RQUUUACJXZBKDA-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)ccc1Cl 22520528 HNLLJNGZKSPUCV-UHFFFAOYSA-N 493.368 5.142 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)ccc3o2)c(C)c1 22740230 KFFXFHXBKJRZPL-UKTHLTGXSA-N 482.967 7.985 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc(Cl)cc(Cl)c4o3)ccc2C)cc1 22740565 DSJPPEVTIGZZQP-HNNXBMFYSA-N 483.395 7.641 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(I)cc4)cc3)nc2c1 22755863 FJAWSRRJWCBHSE-OAHLLOKOSA-N 496.348 6.865 0 40 JKAB C[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(C(C)(C)C)cc1 22859960 SHRUGGONFDECCM-HXUWFJFHSA-N 477.678 5.339 0 40 JKAB O=C(CSc1nccn1-c1cccc(Cl)c1)N1N=C(c2ccco2)C[C@H]1c1ccco1 23264505 BEMZUVNNQIUCNF-SFHVURJKSA-N 452.923 5.182 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606523 HBGGSOSLPOJUGH-INIZCTEOSA-N 477.007 5.233 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(Cc4ccccc4)CC3)cc12 25330381 LWOWXTKSRQBLQN-UHFFFAOYSA-N 450.995 5.007 0 40 JKAB O=C(c1ccc(Br)cc1)c1ccccc1C(=O)N1CCC(C(=O)c2ccccc2)CC1 26129825 IQALAAAAKORIAW-UHFFFAOYSA-N 476.370 5.415 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cc(C)cc(C)c2)cc1 28047484 RXBHGVAKSLBSCQ-UHFFFAOYSA-N 471.586 5.240 0 40 JKAB COc1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)cc1 28209122 VLLJXORSOWYFFP-UHFFFAOYSA-N 470.547 5.126 0 40 JKAB O=C(NC[C@H](c1ccc(Cl)cc1)N1CCCCC1)c1cc(-c2ccc(Br)cc2)on1 28287238 ABANUBPXXVRJNW-OAQYLSRUSA-N 488.813 5.715 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 30869979 KBLBUNHJTNBRPJ-QHCPKHFHSA-N 452.576 5.209 0 40 JKAB O=C(NC[C@H](c1ccccc1Cl)N1CCCCCC1)c1cc(-c2ccc3c(c2)OCCO3)on1 32622672 LTHLUVOMOFDWAP-JOCHJYFZSA-N 481.980 5.113 0 40 JKAB CC(=O)c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)c(CSc2ncccn2)c1 32957984 HNWPRYPDPNULMW-UHFFFAOYSA-N 499.592 5.568 0 40 JKAB CCCCCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccc(F)cc5)o4)c(=O)n3n2)cc1 33168344 JLRLTRGGUFVTKJ-XQNSMLJCSA-N 475.545 5.334 0 40 JKAB CCCCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC 33622678 JJLGHXIELAVCBE-UHFFFAOYSA-N 470.525 5.458 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccc3)N[C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 33718415 YCPLRWIUWVTTQW-CKOYEXALSA-N 463.624 8.131 0 40 JKAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 34930635 BFMHESLILKJEBD-PKNBQFBNSA-N 450.391 5.649 0 40 JKAB CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1cccc(F)c1 35363576 JRHZUONEAHTIKN-UHFFFAOYSA-N 464.606 5.297 0 40 JKAB CN(C)[C@H](CNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1)c1ccco1 35681699 ZKKFFGILKUPCEQ-JOCHJYFZSA-N 491.517 6.414 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccccc1Cl 39857491 XVFMOZYMVWZALS-IWIPYMOSSA-N 495.984 6.567 0 40 JKAB O=C(COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)Nc1ccc(I)cc1 40159240 XZKOKQWQXPEYIF-UHFFFAOYSA-N 491.712 5.193 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(NC(=O)[C@H](C)n3nc(C)cc3C)c(Cl)c2)c1 48312070 FVWIFIQVSZGACN-IBGZPJMESA-N 483.012 5.802 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 57312865 JHFNTMUXAXTPFQ-FBMGVBCBSA-N 477.564 5.561 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 57313255 FCJGQJRCLFBONG-UHFFFAOYSA-N 499.438 7.339 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 57315826 ONQISWMWMSSWCU-UHFFFAOYSA-N 484.640 7.886 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc5c(Cl)cccc45)cc3)CC2)cc1 57317183 LDYKGCPAZWRKDE-UHFFFAOYSA-N 499.998 5.717 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c1 59559200 LNRJNVOZZZONBE-UHFFFAOYSA-N 492.063 6.112 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nc3ccsc3c2=O)c1 67216160 ZBMCRJYKQUHCID-UHFFFAOYSA-N 476.410 5.793 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccsc3c2=O)ccc1F 67217747 OQVGDEWAVUBOLQ-UHFFFAOYSA-N 493.507 5.644 0 40 JKAB Clc1ccc(Br)cc1-c1nc2cc(-c3ccccc3)cc(Br)c2o1 73639926 FBSMWRQATKSYKL-UHFFFAOYSA-N 463.556 7.340 0 40 JKAB C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc2ncccc2c1)CC(=O)O3 79190067 ANCJBVFGWXAAGZ-CJRAMENUSA-N 499.563 5.863 0 40 JKAB COc1cccc(C2=NN(c3nc(-c4ccccc4)c4ccccc4n3)[C@H](c3cccc(OC)c3)C2)c1 89469860 CCLGCCBYZRPJGX-LJAQVGFWSA-N 486.575 6.670 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1c(F)cccc1Cl 95945326 VNUCNNYAUTZUSC-QFIPXVFZSA-N 494.353 6.339 0 40 JKAB CC(C)=C1[C@H]2CC[C@H]1[C@H](C(=O)Nc1sc(C)c(-c3ccc(C(C)C)cc3)c1C(N)=O)[C@H]2C(=O)O 100538285 IIMCIONEANYPFY-UBBRYJJRSA-N 480.630 5.578 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O 106721247 TUVXZZQGMKSZMN-XKZIYDEJSA-N 472.393 7.172 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118923189 CACJBZFPYKHUDV-LQOVUXBLSA-N 455.815 8.962 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1Cl 222445946 JNJNVYGUJZIWOJ-FQEVSTJZSA-N 495.845 5.122 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 222741750 QLTBRWJKVDIVMC-QHCPKHFHSA-N 473.375 5.061 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 222745438 WQSRJTVGLVFUAH-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc2c(c1)CCCC2 223048988 SKWVBXSSDGQQCM-HHHXNRCGSA-N 476.642 5.580 0 40 JKAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223117850 ANGCPGAFBMHTJK-XZOQPEGZSA-N 493.069 5.040 0 40 JKAB Cc1cccc(C(C)C)c1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 223145982 DMWZMYPTKLXGQK-UHFFFAOYSA-N 485.418 5.330 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)COc2ccc(Br)cc2Cl)cc1C(C)C 223329314 RWPZWEUAMSAZKW-CQSZACIVSA-N 454.792 5.799 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)c(C)c1 223348394 GWULAQCWSGYSPB-SVEHJYQDSA-N 486.656 5.545 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1C 223447157 KERLZRQDLNZQTA-SFHVURJKSA-N 497.488 5.338 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 223594692 VLUMFZRXEDCTKQ-RXFWQSSRSA-N 481.011 5.576 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C2CCCC2)N1c1ccc(N2CCOCC2)cc1 223928299 DIJXYWJWEWRUJM-UIOOFZCWSA-N 473.646 5.012 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 223943881 IVUBRCCXVXALGT-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 224028368 SCHSHOJDUJDMME-UHFFFAOYSA-N 454.979 5.019 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224158606 QDJAWYABXHSISN-SANMLTNESA-N 474.670 5.642 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 224194088 ZQSZGBFKNLQFRL-FTJBHMTQSA-N 453.615 5.429 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1CSc1ccc(Cl)cc1 224348474 NJSVLWMYLKXKJM-UHFFFAOYSA-N 452.790 7.200 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 224351729 GGFJFNFITAJQJP-INIZCTEOSA-N 453.435 5.275 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224361264 NBLULFBZNUSYMH-IZZNHLLZSA-N 491.035 6.965 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 224548859 FNXHHIOGGHYNJC-DQEYMECFSA-N 476.001 6.489 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 224567981 SAVBRLFRXGGEFU-XMMPIXPASA-N 489.081 5.448 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224641855 SHNHHHPHFOUZSC-MHZLTWQESA-N 472.629 5.101 0 40 JKAB Cc1cccc(CN(C(=O)CSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224795145 GWNLGDGWQPSDNA-AREMUKBSSA-N 460.643 5.252 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 224903172 IBDBKQUQZODKDF-VWLOTQADSA-N 481.061 5.597 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224929665 QZIYBZOEYJCKPX-SANMLTNESA-N 463.021 5.356 0 40 JKAB COc1cccc(CN(C(=O)CCSc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224932766 TZGKJJSPEUIZGA-FQEVSTJZSA-N 454.636 5.044 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)n1C 224982686 KSWYGVYKQOIXTK-DQEYMECFSA-N 480.081 5.795 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1OCC 225061885 SRVSSPQQDMNMFE-UHFFFAOYSA-N 474.966 5.191 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br 225093941 RBRWDLXIBOIVPM-JOCHJYFZSA-N 489.454 5.285 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 225280754 IQQJAGVJADGXHY-MSOLQXFVSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225344172 TZRCLVYXFLGNQK-ROUUACIJSA-N 493.475 6.002 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 225431845 FSSRKXFYVNGZJS-AREMUKBSSA-N 481.011 5.578 0 40 JKAB CCc1ccc(CC)c(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)c1 225466852 XCWRFQBLWZFWBX-UHFFFAOYSA-N 450.604 5.159 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 225596656 AAOQXTLALJJSLH-RUZDIDTESA-N 481.061 5.268 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl 225708499 YNGAJACTOSXSDG-QGZVFWFLSA-N 479.846 5.225 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 225714056 PGMXZFSKKYOQTR-YWZLYKJASA-N 485.839 5.748 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225862813 YEQAPDYRBKINFD-QGZVFWFLSA-N 466.990 5.073 0 40 JKAB Clc1ccc(Cc2nnc3sc(-c4cccc5c(Br)cccc45)nn23)cc1 226300179 XULDCOUNDXNFKG-UHFFFAOYSA-N 455.768 6.013 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccccc4)N4c5ccc6ccccc6c5C=C[C@H]4[C@@H]3C2=O)cc1 248132350 XRMGIPUNQCJPDW-DZUOILHNSA-N 484.555 5.421 0 40 JKAB CC1=C[C@H](OC(=O)CC(C)C)[C@]2(C)CC[C@](O)(C(C)C)[C@H]2[C@H](OC(=O)c2ccc(O)cc2)C1 253390310 TWJHXQGAGWKNFV-IXUQHBDPSA-N 458.595 5.029 0 40 JKAB biogenic,in-vitro CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)N[C@H]2c2ccc(Cl)cc2)n1 257205996 BBKPKQUMDQHXPQ-BVSLBCMMSA-N 490.957 6.136 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@H]2O[C@H]3c4cccc(O)c4O[C@@](C)(CCc4ccccc4)[C@@H]3C[C@@H]2C1 257212068 CBUOMAVXCXEYDS-ABAMTWPHSA-N 479.617 5.879 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3cn(C)cn3)C2)ccc1Cl 257243922 IJDIYHIIXWBKFX-MUUNZHRXSA-N 495.067 5.092 0 40 JKAB O=C(O)c1sc([C@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1Cc1ccc(Cl)cc1 257254027 KBGXHILEHFYAJG-LJQANCHMSA-N 491.396 5.481 0 40 JKAB Cc1cccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cccc5ccncc35)C4)CCOCC2)c1 257269412 MPVQTAYCAQVEDM-SVBPBHIXSA-N 454.614 5.604 0 40 JKAB CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1CCN(Cc2cn(C(C)C)c3ccccc23)C1 257277680 NYYOJJZPZCJCIX-HXUWFJFHSA-N 459.659 6.565 0 40 JKAB Fc1ccc(COc2c(Cl)cc(CNc3ccc(Br)c(Cl)c3)cc2Cl)cc1 408554883 GAQYWWBSRHVPBS-UHFFFAOYSA-N 489.599 7.740 0 40 JKAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)NC1CCCCC1 408589402 HKKUBZHOSHPWMO-CQSZACIVSA-N 471.406 5.010 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)CC1=O 408646188 TWSMAEZNUWRBOR-IBGZPJMESA-N 493.003 6.564 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 408664889 LCASDVDFKOERPB-XZDHIHRUSA-N 451.563 5.408 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1cccc2ccccc12 408674743 BYSROLFRMSCPFF-UHFFFAOYSA-N 480.973 5.620 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3C)n2)c1 408696515 AJSOWYWOKNRITB-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB O=C(O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703059 DLVSKLNUYKBOBR-QHCPKHFHSA-N 466.946 5.065 0 40 JKAB CCOC(=O)COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1 408805654 BLKXJNWFBAMONX-RBHHSZPYSA-N 479.622 5.683 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)O1 409002782 AMJTYMCLAGBSOM-NDENLUEZSA-N 454.309 5.926 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 409005860 XETPDFLSPHNNLE-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1 409008405 YAAZDSVCFPWPEJ-UHFFFAOYSA-N 498.402 5.912 0 40 JKAB COc1cccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1OC(C)C 409011388 GJFQTPRVGUSWNO-WQRHYEAKSA-N 462.365 5.481 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 409049422 WSWYTSBZBGAJCS-NFFAYCCRSA-N 497.978 5.781 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2cc(Br)cc(Br)c2OC)C1=O 409071668 OVTLGYUOVUMDKH-NVNXTCNLSA-N 499.180 5.470 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(Cl)c1OCc1ccccc1F 409074365 QEGGKFCZLMYLES-OTGIAGGSSA-N 493.940 5.055 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)c1 409105808 OVSMZQSCZACVEJ-UHFFFAOYSA-N 454.382 6.525 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2cccc(C)c2)cc1 409126371 NPOZPJXCDLOXGS-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O)Nc1ccc(F)cc1 409151244 HCIDMUVDXXDYRJ-LPYMAVHISA-N 480.492 5.219 0 40 JKAB O=C(CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)Nc1cccc(Cl)c1 409183767 UQNMNUGXUXWCOT-DEOSSOPVSA-N 456.325 5.880 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1cccc(F)c1 409193624 IBWKCZOAYSVFDE-UHFFFAOYSA-N 464.762 6.831 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccccc1 409243107 YPLDPMFJTWITQZ-INIZCTEOSA-N 477.413 5.604 0 40 JKAB COc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409259303 YCYAGOKFDFVIFJ-UHFFFAOYSA-N 493.818 6.902 0 40 JKAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3cccc(Br)c3)[C@@](O)(C(F)(F)F)[C@H]2C1 409353809 RUTHLQJUTYRVSH-WTANOLMUSA-N 461.322 5.364 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(CNc3cccc(Cl)c3C)cc2Br)c1 409369659 DPGZZLQFPMALOK-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 409379016 UCUYUHWMIQDZAW-QFIPXVFZSA-N 454.523 5.181 0 40 JKAB C[C@@]1(Cc2cccc(Cl)c2)CCc2cc(C(=O)N(CC(=O)O)Cc3ccccc3Cl)ccc2O1 585267349 KUXANCVAYPCJSZ-MHZLTWQESA-N 498.406 6.047 0 40 JKAB COc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccccc4C(C)C)coc3c2)cc1 646412 BURYVIPFSHFGKQ-UHFFFAOYSA-N 459.498 5.735 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccncc2)c1 664155 DXVVQOAIFJSMJF-UHFFFAOYSA-N 469.492 5.387 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)nc1C 689311 PIXUIHOXGHNMSI-UHFFFAOYSA-N 496.386 5.858 0 40 JKAB CCOC(=O)c1ccc(NC2=C[C@@H](c3ccc(F)cc3)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1 720182 AWEVKFAHYRMWFK-VWLOTQADSA-N 488.515 5.263 0 40 JKAB Nc1c(C(=O)N2CCc3ccccc3C2)sc2nc(-c3cccnc3)cc(C(F)(F)F)c12 804189 DOVMSFJCLOMVGI-UHFFFAOYSA-N 454.477 5.158 0 40 JKAB biogenic,in-vitro COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Br)n1-c1ccccc1 877673 XWKMOMIKPCLSHJ-UHFFFAOYSA-N 495.402 5.436 0 40 JKAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(Cl)cc4)c3N2)c1 884204 YBBATBPFIQZWDV-RBUKOAKNSA-N 464.875 5.135 0 40 JKAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ncc(Cc2ccc(F)cc2)s1 949816 HXOBPRKQSPVOMK-UHFFFAOYSA-N 491.573 5.445 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccco2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1 1353951 DGBXQRBRALUFBF-AREMUKBSSA-N 474.582 5.292 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2cccs2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1 1353985 DRSFEXQNECWRDD-XMMPIXPASA-N 496.679 5.509 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)c3ccc(OC)c(OC)c3)cc2c1 1366807 DNNDGEWKXGHOPC-UHFFFAOYSA-N 492.959 5.050 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 1374083 CDMJNKOPMZALGE-VWLOTQADSA-N 474.609 5.004 0 40 JKAB CCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(Cl)c(Cl)c1 1438247 AORKPVVXTGAWJC-UHFFFAOYSA-N 464.320 5.630 0 40 JKAB O=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 1785725 WNCJUFXLDJIOMK-UHFFFAOYSA-N 498.341 5.205 0 40 JKAB CCCCC(=O)N(c1ccc(OCC)cc1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC 1893364 YPOQBVNIMDZMLT-UHFFFAOYSA-N 480.586 5.131 0 40 JKAB O=C(CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)c1ccccc1 1896175 RZTHEHHYVKKPGQ-UHFFFAOYSA-N 454.576 6.089 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2cc(O[C@H](C)C(=O)OC(C)C)ccc2c1=O 1904871 XPWKNJLNPSLLCE-CYBMUJFWSA-N 450.409 5.206 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1C 2078772 CRIJAWFETXJUAQ-UHFFFAOYSA-N 472.544 6.620 0 40 JKAB CCOc1ccc(-c2nc(N(C(=O)C3CCCCC3)c3ccc(Cl)cc3)sc2CC)cc1 2170714 NQCFYUIYZQCWTC-UHFFFAOYSA-N 469.050 7.670 0 40 JKAB CCOc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1 2239420 ZEOFTIIWWAWAEL-UHFFFAOYSA-N 475.592 7.062 0 40 JKAB CCn1c(SCC(=O)NCCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2257984 BCWQSMQQGNRUBT-UHFFFAOYSA-N 487.669 5.139 0 40 JKAB CCCCCOC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@@H](C)CC4 2296363 YQQLJFIJYYBGCK-INIZCTEOSA-N 496.658 5.045 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2ccc(Cl)c(C)c2)cc1 2368105 FARRYBIGQAHSOQ-UHFFFAOYSA-N 464.949 5.130 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C(C)C)cc2)N2N=CNC2=N3)cc1 2380778 OGIGPJFCURKBCQ-SXOMAYOGSA-N 478.552 5.401 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1 2436488 WMUDXTCNKPDKIA-UHFFFAOYSA-N 493.803 6.277 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2-c2ccc(C)cc2)cc1 2453613 AUVHLPRCBDPBRF-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB COc1cccc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccc(F)cc2)CCCN5CCC4)c1 2692176 QTCVCGHMCDRYDB-OVXWJCGASA-N 483.543 5.764 0 40 JKAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2)cc1 2717620 RTDQCUOOKUUTBE-HSZRJFAPSA-N 464.587 5.088 0 40 JKAB CCCOC(=O)c1c(NC(=O)CC(c2ccccc2)c2ccccc2)sc2c1CCCCC2 2734231 KEDPHQUXJHNSPC-UHFFFAOYSA-N 461.627 6.745 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 2737211 JOMHOCWUDMRRFB-UHFFFAOYSA-N 458.945 6.764 0 40 JKAB O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cn(-c2ccccc2)nc1-c1ccccc1 3178404 PFGYVMNHDNULEZ-UHFFFAOYSA-N 478.549 6.716 0 40 JKAB Cc1ccc(N[P@@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)cc1C 3199310 PRFCJOMICNEXKR-UMSFTDKQSA-N 473.492 5.891 0 40 JKAB CCC[C@@H](CNC(=O)CSc1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)cc1Cl 3302184 CTZSQVMXGFSDNP-ZDUSSCGKSA-N 450.391 5.022 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2c3ccccc3C[C@H]2C)cc1 3383948 IIJACDGAVMORDO-HXUWFJFHSA-N 484.625 5.327 0 40 JKAB CCCCc1ccc2nc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)sc2c1 3430531 FIQICMVAIJMNCK-UHFFFAOYSA-N 470.019 6.858 0 40 JKAB Cc1ccc(C)c(N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)c1 4176422 VYHVSJRIGWIMGX-QQNJPBSNSA-N 458.355 5.207 0 40 JKAB CCOc1cc([C@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccccc2)ccc1O 4643558 DEIGZNBCTYENKE-SANMLTNESA-N 489.959 5.594 0 40 JKAB CCn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nnc1-c1ccccc1Br 6878254 SACLLIXGLMEDLC-UHFFFAOYSA-N 493.430 6.185 0 40 JKAB C[C@H]1CCC[C@H](C)N1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 8444679 SOVHYSAZYYNOLY-ZEZXTVPXSA-N 475.342 6.253 0 40 JKAB Cc1ccc2oc(C(=O)c3ccc(Cl)cc3)c(-c3cnc4c(c3)COc3ccccc3-4)c2c1 8448336 QTHIIZYWENYXEB-UHFFFAOYSA-N 451.909 7.247 0 40 JKAB O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1ccc(COCC(F)(F)F)cc1 8455199 XALITSCBOFXCOY-UHFFFAOYSA-N 450.526 5.942 0 40 JKAB CCCn1c(SCc2nc(-c3cc(OC)ccc3OC)no2)nnc1-c1ccc(Cl)cc1 8612727 MTZXUJZAXQXDAR-UHFFFAOYSA-N 471.970 5.368 0 40 JKAB CC[C@H](C)c1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8756246 DIABQHLHWFFQKR-RBBKRZOGSA-N 471.576 6.288 0 40 JKAB O=C(Cn1nc(-c2cccc(Br)c2)s/c1=N/c1ccccc1)c1ccc(Cl)cc1 8765901 LWNSWFMLPBZQQI-YYDJUVGSSA-N 484.806 6.143 0 40 JKAB Cc1ccccc1C(=O)N1CCC(C(=O)N(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)CC1 8851884 CWTOTBIDVWSEKO-JOCHJYFZSA-N 483.612 5.319 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(C)cc2)CC1=O 8871342 HGHIILZGCVLCHD-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 8895867 VFCGQJWEUFPJPT-UHFFFAOYSA-N 476.385 6.037 0 40 JKAB COc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@@H]3c1ccccc1 8970024 YVHQIFJEVMNOCT-DEOSSOPVSA-N 456.505 6.239 0 40 JKAB COc1ccc(-c2c(C)noc2-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O)cc1OC 9186362 VEWPSCQRRMXHDX-UHFFFAOYSA-N 486.351 6.926 0 40 JKAB biogenic CSc1nc(NCc2ccccn2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 9193163 QTFKOIBFDTVYKI-UHFFFAOYSA-N 465.648 5.943 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238069 XAXIOQMKNZJONV-FCHUYYIVSA-N 476.005 5.613 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1cc2ccccc2oc1=O 9404840 WRRWFELGOZWPNQ-UHFFFAOYSA-N 457.536 5.197 0 40 JKAB O=c1cc(CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)nc2sccn12 9444177 JMXGTHFDKCZLKH-UHFFFAOYSA-N 472.517 5.465 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N(C)Cc2ccc(Cl)s2)n1-c1ccccc1 9464460 OGSFAFZWPNCRGF-UHFFFAOYSA-N 458.996 5.301 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nnc1-c1ccccc1 9532862 DHQCEBVJEDEKSV-SFHVURJKSA-N 463.588 5.090 0 40 JKAB O=C(O)CC/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)c1nc2ccccc2s1 9630999 IKRFYXITZMEOMH-SAPNQHFASA-N 462.958 6.607 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2nnc(-c3ccccc3F)n2C2CC2)C1=O 9638661 DROCLDAQVDPXTK-FQEVSTJZSA-N 484.984 5.386 0 40 JKAB C[C@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 9780884 PAHKVTMROASHBS-CXMBCZLWSA-N 461.315 5.865 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(Br)c(Cl)c3)ccc2C)cc1 10315324 XXGSMTKKKLOWJC-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nc2sccc2c(=O)n1-c1ccccc1 10490626 YWVSOPVNYOZYFO-QZTJIDSGSA-N 463.628 5.065 0 40 JKAB CCCCc1ccc(C[C@H](Sc2nnc(NC(=O)c3ccc(Cl)cc3)s2)C(=O)OC)cc1 12274168 IDNRCMYMBXRPSS-IBGZPJMESA-N 490.050 5.663 0 40 JKAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OCc4cccc(F)c4)c(OC)c2)CC(=O)O3)cc1 12370968 TZFAOYPALAACDG-OAQYLSRUSA-N 474.488 5.253 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2ccco2)c1 12479139 XYKDCCRVYHGAJD-RUZDIDTESA-N 464.537 5.260 0 40 JKAB Cc1cc(C)c(C(=O)OCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)c(C)c1 12530800 SSDSIOGOVWBRHV-MUUNZHRXSA-N 476.576 6.300 0 40 JKAB O=C(CCSc1ccccc1)OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 12541627 ZXQSTBWRIWWZHX-NDEPHWFRSA-N 494.616 6.243 0 40 JKAB CCCc1ccc(-c2csc(NC(=O)CSc3nccn3-c3ccc(C)cc3C)n2)cc1 12546445 KIBFGTHQAAEBAU-UHFFFAOYSA-N 462.644 6.296 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)Nc1cccc(F)c1 12546464 NAHPBTHOWMBKTR-UHFFFAOYSA-N 479.580 7.076 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1 12576987 HZKFUVIPCQLKAL-FQEVSTJZSA-N 461.587 5.429 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Nc1nc(-c2ccccn2)cs1 12582761 IZFWEVMBXLLGBP-SDNWHVSQSA-N 483.984 6.363 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccc4c(c3)OCO4)nnc2-c2ccccc2Cl)c1 12591333 IEXCTMJUEIHBQZ-UHFFFAOYSA-N 463.946 5.600 0 40 JKAB CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)[C@]1(c2ccccc2Cl)CCCCC1=O 12749206 KVGPATFJYIZOKT-VWLOTQADSA-N 495.004 5.460 0 40 JKAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4c(Cl)cccc4Cl)cc3N2)cc1 12850728 BXACOZOCTMIUEI-WBVHZDCISA-N 469.294 6.411 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4F)n3C3CC3)n2)cc1 13116197 DDRVXRBVXDNWLK-UHFFFAOYSA-N 481.578 5.282 0 40 JKAB O=C1OCC[C@@H]1Sc1nc2scc(-c3ccccc3Cl)c2c(=O)n1CCc1ccccc1 13130490 VKCFKMFEZLDAEN-IBGZPJMESA-N 483.014 5.429 0 40 JKAB C[C@H]1CCC[C@H](NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)[C@@H]1C 13137914 QKQPMFNHNDGCHO-ROYATCLZSA-N 471.573 5.085 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)c(F)c2)cc1 13498039 SUCDJBBLQMBNFZ-AREMUKBSSA-N 480.605 5.580 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccc(OC)c4)=NN32)cc1 13759598 JYJOVWQAMGCFBP-ISKFKSNPSA-N 465.347 5.709 0 40 JKAB Ic1cccc(-c2nc(-c3cnc4ccccc4c3)c(-c3ccccc3)[nH]2)c1 13801132 HRTPLPHTHUHCSU-UHFFFAOYSA-N 473.317 6.564 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3Cl)cc2)CC1 13954870 PVSZZXZWEOGMSA-UHFFFAOYSA-N 492.447 5.484 0 40 JKAB O=C(Nc1nc(CN2CCOCC2)cs1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 14076438 IDJTZKLIFBCRDF-UHFFFAOYSA-N 464.978 5.096 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)n2)cc1OC 14278152 BPLWPFXARPAJON-UHFFFAOYSA-N 475.353 6.646 0 40 JKAB CCc1cccc(NC(=O)NCCCCCCCCCCNC(=O)Nc2cccc(CC)c2)c1 15133517 YXFOSCJQQBKWJZ-UHFFFAOYSA-N 466.670 6.875 0 40 JKAB COc1ccc(C[C@H](NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)c2ccc(OC)cc2)cc1 15612835 NCQKJKICYQOJDA-NSOVKSMOSA-N 470.569 5.068 0 40 JKAB O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 15905899 WQZBBAVVNYGCSQ-GKSIEBLLSA-N 472.588 7.042 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)cc1 16161948 GCAXAOKVTQVTJZ-WVWKGNOCSA-N 455.377 5.871 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc(-n5cnnc5)ccc4Cl)cc3)nc2c1 16610651 OIUMQLYQSSSGOT-INIZCTEOSA-N 471.948 6.495 0 40 JKAB COc1ccc(-n2cc(-c3ccccc3)c3c(N(CCO)Cc4ccccc4)ncnc32)cc1 16768325 QDGLEWGGCAYCBL-UHFFFAOYSA-N 450.542 5.095 0 40 JKAB COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3cc(Cl)ccc3C)C2)nc2ccccc21 16776833 UCCPIFLOSFHMST-FQEVSTJZSA-N 490.003 5.996 0 40 JKAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3cccc(Cl)c3)c3ccccc32)c(C)c1 17025924 TWIVJOWMEGLHIF-UHFFFAOYSA-N 466.990 5.524 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 20460121 IYPUCNQTTGJDCO-AREMUKBSSA-N 480.630 5.630 0 40 JKAB CC[C@H](C)Oc1cccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)c1 20610853 KHASOLOVMAMBQD-HNNXBMFYSA-N 450.926 5.512 0 40 JKAB CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2ccc(C(C)C)cc2)n2c(nc3ccccc32)N1 21005503 JTHRSXOLMDNQTO-RUZDIDTESA-N 456.977 6.741 0 40 JKAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 22510732 HVDCKTQGVIJHKS-GOSISDBHSA-N 470.616 5.232 0 40 JKAB COc1cc(CN(C)[C@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)ccc1OC(F)F 23508654 WHHAIDMFAZSOII-CQSZACIVSA-N 471.529 5.455 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3nc2Oc2cccc(Br)c2)cc1 24993446 GKADVFPNKNCYLH-UHFFFAOYSA-N 484.375 5.318 0 40 JKAB CC(C)(C)c1ccccc1OC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 26781411 DRIFTWKSBVXQAX-SANMLTNESA-N 458.646 5.131 0 40 JKAB O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 27020317 LQMSJMKHDDZWGX-FQEVSTJZSA-N 472.303 5.129 0 40 JKAB Cc1ccsc1CN(C[C@@H]1CCCO1)C(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 28287172 CWUGYHXBMKOINH-INIZCTEOSA-N 450.387 6.445 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN3c4ccc(F)cc4-c4ccccc4S3(=O)=O)ccc21 30755434 GMYFHGFAUBREMA-UHFFFAOYSA-N 499.567 5.768 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N1 31830090 PSDGPEOMCXBWGD-UHFFFAOYSA-N 451.570 5.816 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1 33000320 HGMIRMUHQHNYNJ-OAHLLOKOSA-N 494.041 6.272 0 40 JKAB CCn1cc(-c2nc(-c3cccc(Br)c3)no2)c(=O)c2cc(F)c(N3CCCCC3)cc21 33255953 VJPFXZHWWGTUDA-UHFFFAOYSA-N 497.368 5.630 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2C)c1 34689782 HNLJCIGSUAFVIC-UHFFFAOYSA-N 496.633 5.124 0 40 JKAB CCOc1cc([C@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)ccc1O 35147362 ZDASUXIZYPOEAI-VWLOTQADSA-N 459.933 5.893 0 40 JKAB Cc1ccc(NC(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 35240021 OBCWQCKQMJBNGR-SFHVURJKSA-N 464.606 6.851 0 40 JKAB O=C1C[C@]2(C(=O)Nc3ccc(Cl)cc32)c2sc(C(=O)O)c(-c3ccc(Cl)cc3)c2N1 36366352 RYJCOCJPGZPYDG-OAQYLSRUSA-N 459.310 5.001 0 40 JKAB Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)Nc3ccc(F)cc3Cl)cc2)o1 38653389 FCKNOMUOJWDORQ-UHFFFAOYSA-N 498.967 5.227 0 40 JKAB O=C(NCCc1ccccc1F)C1CCN(C(=O)/C=C/c2ccc(-c3ccccc3Cl)s2)CC1 40142359 SPFYPOQESVTDNE-ZRDIBKRKSA-N 497.035 5.818 0 40 JKAB CCOC(=O)CN1[C@@H](c2ccccc2Cl)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 49563694 LZVYYGKXLJBVMU-ZEQRLZLVSA-N 485.809 6.181 0 40 JKAB Clc1cccc(N2CCN(Cc3nc(-c4ccc(OCc5ccccc5)cc4)no3)CC2)c1 57427835 GNWRRCKRXHNJAH-UHFFFAOYSA-N 460.965 5.291 0 40 JKAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)N3c4ccccc4Sc4ccccc43)cc2)n1 59244654 XHJGWMQYPBJCAX-UHFFFAOYSA-N 489.582 5.421 0 40 JKAB Ic1ccc(COc2ccccc2[C@@H]2NN=C(c3ccccc3)S2)cc1 59409035 YQLCKOXAURENJB-OAQYLSRUSA-N 472.351 5.567 0 40 JKAB N=C1S/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1c1nccs1 59639424 UPCNEYHCFLKSHI-GHSFWCQGSA-N 462.383 6.085 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1ccccc1C(F)(F)F 67292467 MYMAZZDIHLNZDE-VCTQWCSZSA-N 495.295 5.355 0 40 JKAB O=c1c(Cl)c(NCc2ccnc(Oc3ccc(F)cc3)c2)cnn1-c1ccc(C(F)(F)F)cn1 68822707 VZWIOOZCRCEGBH-UHFFFAOYSA-N 491.832 5.238 0 40 JKAB C[C@@]12Oc3ccccc3[C@@H](NC(=O)N1c1ccccc1Cl)[C@H]2C(=O)Nc1ccc(Cl)cc1 72333165 UJCLPNYEHTWFSM-IMSXRSKXSA-N 468.340 5.628 0 40 JKAB Cc1cccc(-n2c(SCc3nc4ccccc4s3)nc3sc4c(c3c2=O)CCC4)c1 89678104 QGPIBMHAMJNZEM-UHFFFAOYSA-N 461.637 6.146 0 40 JKAB COC(C)(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 96023758 OCURJKDUYAFAQG-PVZPVLANSA-N 488.753 6.334 0 40 JKAB biogenic C[C@@]1(O)CC(=O)[C@@H](C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1ccccc1 100637250 DOMKDVRQFVLOLZ-ZOJNDGCKSA-N 491.381 5.255 0 40 JKAB Cc1ccccc1N[P@]1(=O)c2c(C)nn(-c3ccccc3)c2N=C(c2ccc(F)cc2)N1C 102141059 BEVYXSQMUVHKBT-MGBGTMOVSA-N 459.465 5.582 0 40 JKAB COc1ccc([C@H]2Nc3ccc4ccccc4c3-c3c2c(=O)n(-c2ccccc2)c2ccccc32)cc1 104762816 VJPCCWFXAQOSPK-JGCGQSQUSA-N 480.567 7.334 0 40 JKAB O=C1/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)NC(=S)N1C1CCCCC1 105017833 YGNCNXVJVSVZHC-MTJSOVHGSA-N 461.414 5.963 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1 107958099 YPDDOHDDXUCYNO-UHFFFAOYSA-N 485.049 5.910 0 40 JKAB CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@@H]1C2 108238717 JCFVUQKPWFHZHI-KJRCIBJNSA-N 495.685 6.488 0 40 JKAB biogenic Cc1cccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 109027045 AOEGMSNIIJFFHH-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB CCCOc1ccc2[nH]c(C(=O)N[C@H](CC(=O)OC)c3ccc(OCc4ccccc4)cc3)cc2c1 199417118 BUHHBACZRKILJH-AREMUKBSSA-N 486.568 5.570 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1Cc1c(Cl)cccc1Cl 214791932 BPOZAQFFSZWCOG-WSDLNYQXSA-N 488.367 6.948 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccc(OC)cc1 216437275 LZQGVAYBGZRFCC-RUZDIDTESA-N 498.670 5.513 0 40 JKAB COc1ccc(-c2nnc(NC(=O)C3CCN(Cc4ccc(Cl)cc4Cl)CC3)s2)cc1 222547428 GUEHHUYNIDWTOR-UHFFFAOYSA-N 477.417 5.371 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 222555944 STFULQSRGTVPAJ-HXUWFJFHSA-N 453.435 5.418 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222586895 FTIJIAIBWNQJHF-NDEPHWFRSA-N 456.630 5.258 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 222995820 DKAPIGPGANCTLL-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223089941 AVKWLCCIEDCYQQ-GOSISDBHSA-N 481.489 5.869 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 223240094 YROAMKPUNSXCIB-QGZVFWFLSA-N 451.007 5.046 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 223285409 XBPGXPMBSAKNEO-SFHVURJKSA-N 481.489 5.869 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(OC)cc1 223389819 MTQPTSAMBHMWQR-HSZRJFAPSA-N 475.029 5.230 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccc3ccccc3c2)ccc1Cl 223602310 KVYUILBKIJRAME-UHFFFAOYSA-N 495.000 5.411 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 223628059 OFEJPYIAHLMKIK-FIPFOOKPSA-N 491.075 6.136 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 223866886 VSLYMHNJBHTVDN-MRXNPFEDSA-N 451.394 5.049 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 223868276 KXSHSCKTRXJTQA-KRWDZBQOSA-N 463.018 5.188 0 40 JKAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1ccc(Nc2ccc3ccccc3c2)nc1 224014533 ZSUXWUUZXWPWRD-UHFFFAOYSA-N 468.626 6.013 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccccc1 224201480 PHQIYIBHJPZCGR-AREMUKBSSA-N 495.088 5.989 0 40 JKAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 224446319 KWYVZFLXCPELTO-GOTSBHOMSA-N 484.383 6.965 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 224478689 SEJUMVZSYUWVRS-FQEVSTJZSA-N 453.435 5.170 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc(OCC)c(COc3cccc4ccccc34)c2)cc1 224635718 ZDPOXCMVMGYXBF-UHFFFAOYSA-N 453.582 7.412 0 40 JKAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccccc2C)cc1 224665613 LHCHJDYVHZLTTQ-RRPNLBNLSA-N 484.625 5.807 0 40 JKAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1CSc1ccc(Cl)cc1 224670660 HQCNEIDXRGLSBM-UHFFFAOYSA-N 480.844 7.268 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(OC)cc1 224690793 BULUIGVNUANHEO-DEOSSOPVSA-N 475.029 5.087 0 40 JKAB COc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224758256 HFNNPOHRMBFWKB-UHFFFAOYSA-N 476.957 5.015 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCCC1 224760498 MQAOOGCPSBFYTB-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)c(OC)c1 224799912 RDGGOQLBJJPMJE-RPBOFIJWSA-N 491.016 5.720 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224867065 XKPBGFLNNSFMSU-AREMUKBSSA-N 493.047 5.500 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 224873724 ZQNYBTMPAMNKKE-JOCHJYFZSA-N 483.867 6.159 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224977678 WCEZGPBXCXGLMK-KRWDZBQOSA-N 477.432 5.411 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225038910 FCZZRRDAKQBRPE-KAYWLYCHSA-N 467.642 5.655 0 40 JKAB COc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1OC 225145696 NCYFCLRYJAKVPK-IBGZPJMESA-N 487.040 5.156 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C 225524706 KSPJXZYOXHHXRE-URXFXBBRSA-N 452.639 5.393 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1)Nc1ccc(F)cc1 225599247 GDAHYFLOMZTWPD-UIOOFZCWSA-N 486.572 5.482 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 225616030 QRGOZCWTBVUDST-VGOFRKELSA-N 481.489 5.949 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 225643183 MVROPGNREHBMFW-KKSFZXQISA-N 451.007 5.293 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 225715855 IAPMQXJASFGJEY-JPYJTQIMSA-N 493.475 6.020 0 40 JKAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2)n1 225915659 QRGYXSYRXNNQGQ-UHFFFAOYSA-N 477.612 5.384 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225919555 AEAGPVNNTUAWSU-HZPDHXFCSA-N 489.567 5.724 0 40 JKAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 257232385 GKRGWMFCUDKUDM-JOCHJYFZSA-N 470.544 5.284 0 40 JKAB CC(C)CN1C(=O)C2(CCN(C(=O)c3ccc4ccccc4n3)CC2)C[C@H]1Cc1ccc(F)cc1 257325213 WRYSMRRFEGWQEM-XMMPIXPASA-N 473.592 5.096 0 40 JKAB CC1(C)O[C@@H]2O[C@H]([C@H](COCc3ccccc3)OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O1 271778025 RNPMTPOOMRPILB-ZKZHHWRMSA-N 490.596 5.250 0 40 JKAB O=C1CS[C@@H](c2cc(Cl)ccc2OCc2cccc3ccccc23)N1c1ccc(Cl)cc1 408558165 QFTWORHMYWTYHJ-SANMLTNESA-N 480.416 7.504 0 40 JKAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl 408561793 LJOOHUNGHSVNFZ-UHFFFAOYSA-N 485.005 5.061 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4C)C3)c2)c(C)c1 408638189 BSXUWBPCOYLNCC-JOCHJYFZSA-N 455.558 5.164 0 40 JKAB CCc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 408662620 FXXBQKZKHUPIEC-UWUFEASWSA-N 465.590 5.662 0 40 JKAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12 408731728 MSOVQHFPVALVDY-WWUMMRACSA-N 463.533 5.134 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4cccc(C)c4)c(Cl)c3)S2)cc1 408781131 AQXDMPYLUUUXBL-ARLGEPFESA-N 499.463 7.043 0 40 JKAB Cc1ccc(C)c(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 408920003 GERMBDNZRPPJPF-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1ccccc1 409060971 AQYOAVUQSLORAU-JAIQZWGSSA-N 476.392 5.872 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2c(C)cccc2CC)S(=O)(=O)c2ccc(SC)cc2)cc1 409146596 UBGZXUDCACVOHN-UHFFFAOYSA-N 498.670 5.512 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(C)c1C 409158806 PEFRPXOYYPONOT-UHFFFAOYSA-N 452.624 5.656 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1O[C@H](C)CC 409250286 QIEXTNHDRMJZED-MQMKENTISA-N 480.413 6.806 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)cc2)cc1 409346640 PDFOMUUNMJLBIO-UHFFFAOYSA-N 497.831 6.327 0 40 JKAB CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccccc4Cl)ccc3O2)cc1 585267708 VRISWYKMBHIROK-MUUNZHRXSA-N 477.988 5.566 0 40 JKAB O=C(CC1CC1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1 643570766 RALSRMMLINJHJC-UHFFFAOYSA-N 478.652 5.842 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(CCC(C)(C)C)CCCCCO3)cn1 643575987 VGUYPNTZCXZBNN-UHFFFAOYSA-N 499.699 7.034 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3ccccc3F)CC2)C(=O)N1 2037949737 XEPNUXQPSDLDOP-DEOSSOPVSA-N 494.651 5.775 0 40 JKAB O=c1c2cc(F)c(F)cc2nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1C1CC1 2087187294 VONKSVYRJIHPFQ-UHFFFAOYSA-N 480.418 5.371 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1 892184 MAOVCUJKZWSAPX-UHFFFAOYSA-N 463.994 5.275 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc4c(c3c2)CCCC4)cc1 944545 ZZJIJDJQISFCDX-UHFFFAOYSA-N 474.582 5.866 0 40 JKAB O=C(Nc1ccc(I)cc1C(=O)Nc1ccc(Cl)cc1)c1cccs1 1017536 ZDELIPKDJBCDSR-UHFFFAOYSA-N 482.730 5.511 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccccc2OC)cc1 1430340 VJRDMWHREGMSGM-HSZRJFAPSA-N 459.527 5.073 0 40 JKAB Cc1cccc(Cl)c1OCCOCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1773682 ZXERWPPNKFOCHU-UHFFFAOYSA-N 469.368 5.774 0 40 JKAB CC(C)c1cccc(C(C)C)c1OCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1798187 OEGBYZZMIZEVMI-UHFFFAOYSA-N 475.032 7.433 0 40 JKAB CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C 2149838 VUARJHKXVUEBJO-QFIPXVFZSA-N 479.573 5.599 0 40 JKAB biogenic CC1(C)Cc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c(=O)n3Cc2ccccc2Cl)CO1 2218758 SZWWRRNTVOLRRM-UHFFFAOYSA-N 487.408 5.420 0 40 JKAB CCCCSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CC[C@@H](C)C4 2233093 SKJNBAQOARTDHB-CYBMUJFWSA-N 459.040 5.765 0 40 JKAB CSC1=NC2=NC3=C([C@@H](c4ccccc4Cl)Oc4ccccc43)[C@H](c3ccc(C)cc3)N2N1 2257852 ICUMCMQADBTJIS-BJKOFHAPSA-N 473.001 6.143 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3 2309131 QSIQZZLFWWMELI-JOCHJYFZSA-N 490.650 5.828 0 40 JKAB Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(=O)(=O)NCc1cccnc1 2348950 CXARTAJPKGGBIO-UHFFFAOYSA-N 499.571 5.361 0 40 JKAB Cc1ccc(NC(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccc(C)cc5)cn24)CCCC3)cc1 2353814 PPSBMTYPERINNE-UHFFFAOYSA-N 494.038 7.934 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2C)cc1Cl 2357020 GIIYPTHCDCBZIK-UHFFFAOYSA-N 469.368 7.494 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2-c2ccc(C)cc2)c1 2628125 JCXCVYUOAPYKCC-UHFFFAOYSA-N 474.586 5.374 0 40 JKAB CC(=O)Nc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1 2714551 VUOOIEUNSFMFEH-UHFFFAOYSA-N 498.384 6.552 0 40 JKAB CC(C)c1cc(C(N)=O)c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)s1 2781793 TXEUXHZXFHFVMR-UHFFFAOYSA-N 479.509 5.013 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)cc(Cl)c4)cc3N2)cc1 3011543 PDXWRWMFNKOYGX-FUHWJXTLSA-N 485.293 6.111 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)c3ccccc3n2)cc(OC)c1OC 3273426 NBERUXZWAOWTPH-UHFFFAOYSA-N 499.567 5.017 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)c2ccc(OC(F)F)cc2)nnc1-c1ccncc1 3283457 UUMPJMDYRXYZMQ-UHFFFAOYSA-N 452.486 5.214 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)/C=C/c2ccc(Br)o2)c2ccccc2)c1 3284870 SOSRZROETPJYOC-SDNYCIMKSA-N 468.303 5.181 0 40 JKAB Cc1cccc(NC(=S)NCCN(Cc2ccccc2)C(=S)Nc2cccc(C)c2C)c1C 3326979 XXIWVYADTBOSJI-UHFFFAOYSA-N 476.715 6.106 0 40 JKAB CC[C@@H]1CCc2sc(-c3nnc(SCCOc4ccc(Br)cc4)n3C)cc2C1 3401277 AVAWWGJKZLAGFZ-CQSZACIVSA-N 478.481 5.992 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1ccc(C(C)C)cc1 4122554 IYPUVRMPIMLZOX-UHFFFAOYSA-N 491.638 5.987 0 40 JKAB CCCCOc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(OCCCC)cc3)c2)cc1 4257223 UDDPAMYVKGHAEE-UHFFFAOYSA-N 462.542 6.483 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)cc3)sc2c1 8443290 JEBBJBKSTOGSQD-UHFFFAOYSA-N 479.388 8.091 0 40 JKAB CCCCc1ccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2Br)cc1 8453342 SJOFPYSXBWWCJV-CYBMUJFWSA-N 455.190 5.960 0 40 JKAB CCOc1ccc(C(=O)c2cnc3ccc(Cl)cc3c2S(=O)(=O)c2ccc(C)cc2)cc1 8605077 FPBOYOLWHUIXFQ-UHFFFAOYSA-N 465.958 5.659 0 40 JKAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)ccc1OCc1c(C)noc1C 8721496 GKBPGOCAMNTYKE-HHHXNRCGSA-N 499.523 5.379 0 40 JKAB CC(C)(C)c1cc(/C=C(/[C@H](O)c2ccc(Cl)cc2Cl)n2cncn2)cc(C(C)(C)C)c1O 8732587 RXHBIJQPYMSLDB-ZXJHQIPZSA-N 474.432 6.617 0 40 JKAB COc1ccccc1OCCCCn1c([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 8755781 JLRKMXRKZURTIL-HXUWFJFHSA-N 490.003 6.078 0 40 JKAB Cc1ccc(C[S@@](=O)c2nnc(COc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1 8763248 YIEJWMPCUXJDNR-XIFFEERXSA-N 471.504 5.481 0 40 JKAB Cc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3ccco3)C2)cc1 8817919 KDLIYBMZYJJRAY-RUZDIDTESA-N 464.956 7.207 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccc(C)cc3)o2)cc1 8861094 WGOCYEZYKKIGGF-XMMPIXPASA-N 484.581 5.524 0 40 JKAB CCOC(=O)CN(c1cc(OC(C)C)c(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 8888136 UCTAJVKUSSOBBZ-UHFFFAOYSA-N 480.797 5.192 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)c4c(F)c(F)c(OC)c(F)c4F)ccc3Cl)nc2c1 8899269 ZPPVIHHRSQMRDP-UHFFFAOYSA-N 478.829 6.528 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)c1ccccc1 8966384 KHKBLFKUGJMWFG-XMMPIXPASA-N 488.588 6.290 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3ccc(Cl)cc3)nc(SCc3ccc(F)cc3)c1C2 9116362 LSDPUJRHNISCQV-UHFFFAOYSA-N 479.964 6.121 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nonc2-c2ccc(OCCC)c(OCCC)c2)cc1 9195066 GVWIPYRTAUOWEY-UHFFFAOYSA-N 453.539 5.745 0 40 JKAB CCc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2Cc2ccccc2)cc1 9329829 NMSFUWRSQAYQPY-UHFFFAOYSA-N 453.589 7.748 0 40 JKAB COc1ccc(C(=O)NCc2nnc(SCc3cccc(C)c3)n2-c2cccc(Cl)c2)cc1 9390813 QAOIGJIDBHQRGO-UHFFFAOYSA-N 479.005 5.460 0 40 JKAB CCc1cccc(C)c1-n1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SC(C)C 9390971 XNPQASQYXLKRJE-UHFFFAOYSA-N 452.668 5.471 0 40 JKAB CC[C@@](C)(NC(=O)c1cccc(N2C(=O)CS[C@@H]2c2ccccc2)c1)C(=O)Nc1ccc(C)cc1 9434501 IGZQGASGAGENNG-IXCJQBJRSA-N 487.625 5.311 0 40 JKAB CCC(CC)COC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 9458456 IHKUJKQWYBMBKV-UHFFFAOYSA-N 467.367 5.511 0 40 JKAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)Nc1cccc(Cl)c1Cl 9497728 WSNZTTABOKHCDU-XJKSGUPXSA-N 495.407 5.689 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)o2)cc1OC 9518453 GFXIFXJOFPWHKK-UHFFFAOYSA-N 485.290 5.310 0 40 JKAB COc1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)c(OC)c1 9578157 XWBJDFVLRJBTCA-UHFFFAOYSA-N 496.589 5.463 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9730442 LGELJGRJUHGIJU-UHFFFAOYSA-N 474.586 5.047 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1)Nc1ccccc1Cl 9749960 JFOCZRUELZYISE-UHFFFAOYSA-N 481.986 5.637 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccc(CC)cc3c2=O)cc1 9855893 ZORNERYJBYORJG-UHFFFAOYSA-N 452.554 5.304 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCC(c3nc4ccccc4o3)CC2)cs1 9884024 NJTCUNDVFQDOHW-VAWYXSNFSA-N 472.570 5.388 0 40 JKAB C[C@@H](Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)c1cccc(Cl)c1 9947083 WQKSWHPIXQNBAC-MRXNPFEDSA-N 474.973 5.109 0 40 JKAB c1ccc(COc2ccc(CNc3n[nH]c(NCc4ccc(OCc5ccccc5)cc4)n3)cc2)cc1 9948616 QWABSXMRURWZJB-UHFFFAOYSA-N 491.595 6.187 0 40 JKAB Cc1ccccc1COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4)c3n2)cc1 9970920 MXBFRNUFTSXQSJ-UHFFFAOYSA-N 473.498 7.302 0 40 JKAB FC(F)(F)c1cccc(-c2nnn3c2nc(NC2CCCCCCC2)c2cc(Cl)ccc23)c1 10273040 OXFKUCXLOYALEX-UHFFFAOYSA-N 473.930 7.142 0 40 JKAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccccc1Oc1ccccc1)S(C)(=O)=O 10371200 XQCHFWYQROFXNM-UHFFFAOYSA-N 472.994 5.626 0 40 JKAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nc3ccccc3c(=O)n2CCC(C)C)cs1 11205508 GSQANOPFELIHQS-UHFFFAOYSA-N 492.670 6.184 0 40 JKAB Cc1cccc(CC(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c1 11855483 GAUUDOGYAVDDHH-UHFFFAOYSA-N 495.608 5.073 0 40 JKAB O=C1N[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)/C(=C/c2ccccc2Cl)S1 11859703 FTEQKSXOHZXYQZ-NUFHBSHBSA-N 459.958 6.035 0 40 JKAB CCCCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 11914014 RBFRMMBEFZLAKJ-JOCHJYFZSA-N 485.577 5.094 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)Cc1c[nH]c2ccccc12)C1CCCC1 12475789 XBTJTQPTYKKNQO-AREMUKBSSA-N 463.647 5.733 0 40 JKAB CN(CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1)Cc1ccccc1Cl 12529107 OOCZYHIJWRTKMZ-MUUNZHRXSA-N 468.000 6.303 0 40 JKAB CCc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@H]2CCCN2CC)cc1 12635596 CCCVGCQWKWBAMQ-RUZDIDTESA-N 476.690 5.391 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F 12694003 IWJRZORJXDFSBI-MRXNPFEDSA-N 462.525 5.282 0 40 JKAB O=C(CSc1nnc(COc2ccc(F)cc2)o1)N1c2ccccc2OC[C@H]1c1ccccc1 12808298 GXNJJZZIYUKUKA-NRFANRHFSA-N 477.517 5.047 0 40 JKAB CCCCC[C@@H](C)NC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12863152 MPFVCSHNZVBTIM-WRHNGFHOSA-N 472.589 5.107 0 40 JKAB biogenic Cc1ccc(NC(=O)c2sc3nc(CSc4ccc5c(c4)OCCO5)[nH]c(=O)c3c2C)c(C)c1 13014035 RKLUIPUWGFAXQF-UHFFFAOYSA-N 493.610 5.226 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 13040846 PAIJFDOVELBIKF-UHFFFAOYSA-N 498.910 5.950 0 40 JKAB COc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(F)cc3Cl)n2Cc2ccco2)c1 13112216 SLTWGIYKZCJZPC-CQSZACIVSA-N 486.956 5.507 0 40 JKAB Clc1ccc2c(c1)C1=C([C@H](c3ccncc3)O2)[C@H](c2ccc(Br)cc2)N2NC=NC2=N1 13122502 JXUBIVPIZLNBAS-VXKWHMMOSA-N 492.764 5.302 0 40 JKAB aggregator O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1cccc(F)c1 13498171 SGLJSTTWQVJIBP-XMMPIXPASA-N 454.542 5.402 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500338 HGAGUNQBLPIYIQ-SANMLTNESA-N 486.664 5.676 0 40 JKAB CC(=O)Nc1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)c1 13502540 SBDIARZRGIYENC-UHFFFAOYSA-N 494.646 5.030 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCc4cc5c(cc4[C@H]3C)OCCCO5)cc12 13593399 QRBQUARFJGIQJY-QGZVFWFLSA-N 459.571 5.316 0 40 JKAB COc1cc(OC)c(-c2nc(-c3cccc(Cl)c3)c(-c3ccccc3)[nH]2)cc1Br 13617203 KJTWKHMSZDTQLF-UHFFFAOYSA-N 469.766 6.844 0 40 JKAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1 13811286 HVEBVCCBSCCNLB-HJOGWXRNSA-N 496.485 5.545 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 14113581 SNWRFFLQHYWZKL-UHFFFAOYSA-N 490.654 5.851 0 40 JKAB C[C@@H](OC(=O)c1ccccc1SCc1cscn1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 14249482 COQMJHZKQVOLDF-MRXNPFEDSA-N 482.627 5.848 0 40 JKAB O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14270783 XVTZVAMEDJEPII-UHFFFAOYSA-N 466.346 6.129 0 40 JKAB Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)oc2cc1C 14274634 ZAFGIZXDGHBXFQ-UHFFFAOYSA-N 485.996 7.045 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccccc1Br 14275355 QKZNKXZVSXWINN-UHFFFAOYSA-N 482.428 6.161 0 40 JKAB CC(C)C(=O)N1c2ccccc2[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1C 14607282 OSZAIADYGCOCCR-DFBJGRDBSA-N 483.033 6.058 0 40 JKAB Nc1c(C(=O)c2ccccc2)sc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12 15133452 ISWDOTRQTFRRFB-UHFFFAOYSA-N 477.305 6.558 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)s1 16035766 MKHVHHLJUYMIRJ-KSKOPSKJSA-N 472.680 5.494 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1C 16162908 QPUIGHUEYACRFA-UHFFFAOYSA-N 493.629 5.171 0 40 JKAB COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)ccc4o3)c2)cc(OC)c1OC 16348381 JUYVFPGPZAGDFE-UHFFFAOYSA-N 452.894 5.735 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(-c2ccc(-c3ccccc3)cc2)s1)C12CC3CC(CC(C3)C1)C2 16493187 MHVTUVIKCFAGML-UHFFFAOYSA-N 490.672 8.299 0 40 JKAB CC(C)c1ccc(OCC(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 16575926 LNNMQQSFWHRSCZ-UHFFFAOYSA-N 465.541 5.321 0 40 JKAB C[C@@H](CCCNC(=O)Nc1ccc(Cl)c(Cl)c1)CNC(=O)Nc1ccc(Cl)c(Cl)c1 16576265 FMIVGKFTZURCBV-LBPRGKRZSA-N 492.234 6.660 0 40 JKAB CC1=NN(c2ccc(C)cc2)C(=O)[C@H]1C(c1ccccc1)[C@@H]1C(=O)N(c2ccc(C)cc2)N=C1C 17823232 WIGPEUXUNPHFLE-CLJLJLNGSA-N 464.569 5.465 0 40 JKAB CN=[S@@](=O)(OCCCCCCCCCO[S@](=O)(=NC)c1ccc(C)cc1)c1ccc(C)cc1 18179318 KKKWOVWJZWIUFO-LQJZCPKCSA-N 494.723 6.511 0 40 JKAB O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NC1CCCCC1 19828994 MAJMQZGGLJCOSU-UHFFFAOYSA-N 474.932 5.003 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)nnc1-c1cccc(NC(C)=O)c1 19929508 VIAXJTJDGHFBEM-UHFFFAOYSA-N 489.388 5.573 0 40 JKAB O=C(C[C@H]1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 19962076 JASTXFMOHTVHOS-QFIPXVFZSA-N 450.489 5.122 0 40 JKAB O=C(OC1CCCCC1)c1ccc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 20412189 XELXEHZTMGOVRY-UHFFFAOYSA-N 458.341 6.995 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 20454957 GHVNLQONPCYNPE-UHFFFAOYSA-N 461.008 5.814 0 40 JKAB Cc1cccn2c(=O)cc(COc3ccccc3NC(=O)Nc3ccc(F)c(Cl)c3)nc12 21156827 KFOXXCYYDVDCCV-UHFFFAOYSA-N 452.873 5.018 0 40 JKAB Cc1sc2nc([C@@H](C)Sc3ncnc4scc(-c5ccc(F)cc5)c34)[nH]c(=O)c2c1C 21234315 GBFAQPZANLJFLB-GFCCVEGCSA-N 468.604 6.266 0 40 JKAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1OC 21305926 FFISNWSXUMCUKL-UHFFFAOYSA-N 481.357 5.064 0 40 JKAB CCn1cc(C(=O)N[C@H](C)c2ccc(Br)cc2)c(=O)c2cc(C(F)(F)F)ccc21 22237025 YNWPFNBVQRDPGB-GFCCVEGCSA-N 467.285 5.294 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 22428179 BLUNHAPIDWCBKR-HHHXNRCGSA-N 494.657 5.411 0 40 JKAB CCSc1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 22512024 AVDSRYDICMXABQ-UHFFFAOYSA-N 461.436 5.290 0 40 JKAB Cc1nn(C)c(C)c1Cc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 22535983 SLAYHCRBUFWQND-UHFFFAOYSA-N 454.357 6.447 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)c1 22579898 NXTHZTXJGSSFHB-UHFFFAOYSA-N 468.003 6.142 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cc3cccc(C(F)(F)F)c3)n2)cc1OC 22818762 LLVOONKCJHTLAW-UHFFFAOYSA-N 498.501 6.319 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)cc1Cl 23127062 GAJFIJSZGDYPFE-UHFFFAOYSA-N 455.992 5.355 0 40 JKAB Brc1cccc(Oc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)c1 25286049 WEIVNATXFDXCIO-UHFFFAOYSA-N 482.403 5.745 0 40 JKAB Cc1ccc2c(CC(=O)N(Cc3ccc(C(=O)NCC(F)(F)F)cc3)C3CC3)coc2c1C 31247028 FMVRPWLBRLJPQB-UHFFFAOYSA-N 458.480 5.075 0 40 JKAB Cc1cc(NC(=O)c2ccc(I)cc2)ccc1NC(=O)c1cc2ccccc2o1 32114551 CEFDRMOXORLECY-UHFFFAOYSA-N 496.304 5.850 0 40 JKAB O=C(CSc1nnc(-c2cc(-c3ccccn3)nc3ccccc23)o1)N[C@H]1CCCc2ccccc21 32810120 FTNHOQNIKRPCFT-QFIPXVFZSA-N 493.592 5.633 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccccc4Cl)cc3s2)c1 33018945 NZNBWBBRSSDPBP-UHFFFAOYSA-N 483.018 6.633 0 40 JKAB O=C1N=C(O)/C(=C\c2ccc(OCc3ccccc3F)c(Br)c2)C(=O)N1Cc1ccco1 33562314 ZHBLXBFJKFERFR-LICLKQGHSA-N 499.292 5.263 0 40 JKAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2)[C@H]2CSCN21 35375587 RGTNNAVPXXMIQX-XBZNOJLSSA-N 497.041 5.229 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1Cl)Nc1ccnn1C1CCCC1 36833867 ZAYQUDGXTMAAIR-UHFFFAOYSA-N 494.020 5.141 0 40 JKAB CCOc1cc(/C=C2\SC(=S)N=C2O)cc(Br)c1OCc1ccccc1Cl 38203948 IQCLVWPHCFAJCZ-SXGWCWSVSA-N 484.824 6.409 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)S/C2=C\c2ccc(Cl)cc2)cc1 54201180 XKRBUMZACXPVCH-IBNIFWCESA-N 473.985 6.806 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCN(c3ccc(C)cc3C)CC2)cc1 56918666 LRJDSGQUJYFISW-UHFFFAOYSA-N 471.626 5.319 0 40 JKAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)/C=C/c2ccc(C(C)C)cc2)c1 57222771 UVMDGSCSVMCDLL-LFIBNONCSA-N 497.639 5.571 0 40 JKAB Cc1ccccc1C(=O)NC(=S)Nc1cccc2c(Cl)c(C(=O)NC(C)(C)C)sc12 57312968 CFAQSWSNSDAQFS-UHFFFAOYSA-N 460.024 5.518 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 59294383 ZGONTTYFLLUZIU-NTCAYCPXSA-N 499.979 6.935 0 40 JKAB CSc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)Nc5cccc(C)c5)cc4c3C)n2)cc1 64948590 IMDPEMAFXUJFMB-UHFFFAOYSA-N 491.594 6.289 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)c4[nH]nc(-c5ccccc5)c4[C@@H]3c3ccc(O)c(OC)c3)c2c1 66088097 OPUKJXAQKUXZPR-NDEPHWFRSA-N 494.551 5.069 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(C(=O)Cn2cnc(C)c2C)[C@H](C)c2ccc(C)c(C)c2)cc1C 69419766 AVUZBHBLQVLPPN-UKILVPOCSA-N 474.649 5.201 0 40 JKAB COc1ccc(-c2nc(-n3cccc3)sc2C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1 71280188 HDFNEEBFQOENPC-UHFFFAOYSA-N 494.016 5.387 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](c5ccccc5)[C@H](C4)[C@H]3C2=O)c1 100394606 RBGSEQTVCUGZGY-GOZZSVHWSA-N 470.956 5.522 0 40 JKAB CC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(OC)c3)C(=O)[C@H]12 100584063 WKMUWXCRFRIOCB-XGFDYLOESA-N 477.560 5.411 0 40 JKAB CCc1ccc([C@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 101041243 VQZSFLRIFPUOGK-FUDKSRODSA-N 467.352 5.607 0 40 JKAB COC(=O)c1c(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)sc(C)c1C 101878914 YKFLPLFYVOHNQU-HFCJMSRESA-N 481.614 5.171 0 40 JKAB Cc1cc(C)cc(OC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](c5ccccc5)CC[C@H]4C3=O)c2)c1 102159614 OOKIURRGWGGKCX-BYXVTNLJSA-N 453.538 5.596 0 40 JKAB CCOc1ccc(C2=C[C@H](c3c(F)cccc3Cl)n3c(nc4ccccc43)N2)cc1Cl 102799573 CEEHKFZVBBTSOM-OAQYLSRUSA-N 454.332 6.937 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)C(=O)c1ccc(F)c(F)c1 105818496 ZXQUITRZLDBTJQ-WSTOHFRZSA-N 459.448 6.021 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(Br)cc2)C1=O 106722981 VGZZVLIGDLEWOS-BKUYFWCQSA-N 468.372 6.238 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O)c1ccc(Br)cc1 135935288 BKMQCXAUQUHEFG-FRKPEAEDSA-N 471.159 5.675 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 222502133 LYWICCOODBWEMZ-JPYJTQIMSA-N 477.070 5.304 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O)c1ccccc1 222587082 PDCUANAXZUURPF-MHZLTWQESA-N 464.631 5.064 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)(C)C 222708605 ZTZLDCALKODKHZ-QGZVFWFLSA-N 481.489 5.867 0 40 JKAB CCCSc1nnc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)s1 222928596 RDESSHQSPHJKCO-UHFFFAOYSA-N 483.040 5.055 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc2C)cc1 222933179 CVZUFRNUENRWQF-FQEVSTJZSA-N 462.615 5.474 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223145208 XTFQDOFFKROPKN-FQEVSTJZSA-N 461.071 5.524 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1C(C)C 223315825 DRYVGHUNIVWVDH-SFHVURJKSA-N 493.069 5.446 0 40 JKAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C(=O)NCC(C)C)c2ccccc2)cc1 223525795 CZNPRDOTLDEPHE-MHZLTWQESA-N 495.019 5.270 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 223534638 JEPNBPQESAWAOY-NRFANRHFSA-N 483.867 6.302 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3cccc4ccccc34)cc2C)cc1 223535142 YESFEKSQBXKZLT-UHFFFAOYSA-N 474.582 5.066 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 223688771 UNILNSFQALIWFM-FIPFOOKPSA-N 474.620 5.540 0 40 JKAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C)c(Cl)c2)o1 223740096 FEEITEYZAAFHBC-GOTSBHOMSA-N 469.994 5.229 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 223761508 VWPCILVEVURAFH-UHFFFAOYSA-N 478.658 6.027 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2OC)cc1 223790367 XKDLTJJDMPFENA-CLJLJLNGSA-N 470.598 5.457 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223941161 MIIVYFJZWINLEK-NRFANRHFSA-N 493.431 5.378 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC1CCCC1 223975085 BEAKKOSYHLJDQI-GOSISDBHSA-N 491.459 5.972 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1 224078519 MEYHBKQHWIQOBL-JOCHJYFZSA-N 452.664 5.055 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224120540 SUJYYLLVXIVPKT-BVZFJXPGSA-N 459.055 6.060 0 40 JKAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1COc1ccccc1OC 224241368 AMKIMYHSLXMJFE-UHFFFAOYSA-N 489.309 5.140 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)c1 224316490 OLOOWYKSXSWFPW-LOSJGSFVSA-N 469.566 5.834 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 224326619 DRMDAPNVYCVXMS-DEOSSOPVSA-N 473.082 5.748 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1CSc1ccccc1 224329408 OOUSBAPHFKUELR-UHFFFAOYSA-N 467.034 5.912 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 224356146 RQDNHKIPFFYKAA-HHHXNRCGSA-N 476.592 5.151 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1Cl 224458317 FGSQEKQMWFNJGJ-PKTZIBPZSA-N 483.399 6.495 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 224557248 CCKJJZGKLPMNDW-SSEXGKCCSA-N 498.667 6.083 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccc(Cl)cc1 224708266 XIXSATCHXILFHZ-INIZCTEOSA-N 497.886 5.527 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 224779341 WWDGTFFDWRBCAF-LJQANCHMSA-N 465.059 5.561 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224786897 WYFHDHZAXKDASM-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)c1ccccc1Oc1ccccc1 224916055 MLNWGTNMXDCRKA-UHFFFAOYSA-N 492.641 5.755 0 40 JKAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 224928491 KBBUPJSJPNBNHV-UHFFFAOYSA-N 496.925 7.284 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1C1CCCC1 225027589 WPRGEVAVZNRSCD-FGZHOGPDSA-N 458.414 6.564 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 225035383 PIZVDSYICHMDQK-QHCPKHFHSA-N 491.459 5.937 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 225130392 ZHONCMQGMGMYGF-RUZDIDTESA-N 487.109 6.138 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 225281299 ZJWROYIIHYPNMS-LSDHHAIUSA-N 455.813 5.521 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 225324472 REIISCGIHJLGLR-XMMPIXPASA-N 457.014 5.147 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 225354322 UJEIVGZIKQWCKM-IZZNHLLZSA-N 473.573 6.445 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 225362343 SAYTVYOPNSKFTB-GDLZYMKVSA-N 470.657 5.711 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225415911 NEPZCTWEIOGBQI-DLBZAZTESA-N 497.488 5.567 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 225494451 OQLNKEHINFEHCZ-RCZVLFRGSA-N 454.680 5.567 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 225539466 VSKHTTIQKUOOOZ-OAQYLSRUSA-N 464.631 5.323 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 225541521 WJVBNPCPRLXOKA-RUZDIDTESA-N 479.020 5.030 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 225548058 VEFJZYYQTPAKSD-OUTSHDOLSA-N 470.657 6.239 0 40 JKAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c1C 225703153 WRHUWMHMLWDJRL-WUFINQPMSA-N 497.668 5.674 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 225723780 YNXKOFZXRWUKJU-VFNWGFHPSA-N 485.839 5.748 0 40 JKAB CC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1C(=O)OC 225766630 JLPXRPGBOIHPAY-MRXNPFEDSA-N 478.416 6.798 0 40 JKAB O=C1c2ccccc2CN1c1ccc2nc(-c3cccc4c(Br)cccc34)oc2c1 226286938 JJZQGEHIAMYPDH-UHFFFAOYSA-N 455.311 6.571 0 40 JKAB CCOC(=O)c1cc(I)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 226360973 ZBTUCADDQJFTDJ-UHFFFAOYSA-N 481.113 5.362 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 245070473 QLEOISHDDHIYRB-UHFFFAOYSA-N 457.986 6.635 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc1 250817295 PJISADQMTSMWKJ-GDVHINKPSA-N 470.956 5.522 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@@H]([C@@H](C)CCC(=O)O)[C@@]1(C)CC3 253530335 OBBXOFBLEKETGL-OMCMHSLRSA-N 458.683 7.168 0 40 JKAB biogenic CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2C(=O)c2ccccc2CN2CCCCC2)n1 257243088 IFKGXOIIINKSJF-AREMUKBSSA-N 469.633 5.173 0 40 JKAB CCCCCC(=O)N1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)C1 257328806 XHEYTHUSCAWZLF-AREMUKBSSA-N 463.062 5.619 0 40 JKAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)N3c4ccccc4S[C@H]4C=CC=C[C@@H]43)c2)o1 408526350 AXPNMXNNRZPJBA-REWPJTCUSA-N 491.952 5.571 0 40 JKAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)ccc1OCc1cccc(F)c1 408553560 AHJQGQUMAUGMPO-XMMPIXPASA-N 457.954 6.235 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)cc(Cl)c1OCc1ccccc1 408554872 FZKMPQIHENPBOT-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc54)o3)cc2)cc1 408604642 HMFGCDGRAQGVTE-UHFFFAOYSA-N 486.549 6.038 0 40 JKAB CCOc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)ccc1OCc1c(C)cc(C)cc1C 408633836 MISFDDVOUXDCRX-YSMPRRRNSA-N 488.609 6.684 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc5ccccc45)C3)cc2)cc1C 408644772 SYBULXAHRLHWRQ-JOCHJYFZSA-N 450.538 6.241 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5cccc(C)c5)cc4)cc3)C(=O)[C@H]2C1 408682995 MELVTAFKOOQMGU-FTJBHMTQSA-N 466.537 5.885 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Br)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408683906 MMBIUXUVGGAGTD-JSNMRZPZSA-N 489.797 5.081 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2cccc(Cl)c2)cc1 408693607 AXDGTZBQPRXHHC-UHFFFAOYSA-N 487.774 6.546 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3ccccc3C)nc2-c2ccc(Br)cc2)c1 408699305 STILIUPFZDYGEU-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C(=O)Oc4ccc5ccccc5c4C3=C[C@@H](c3ccccc3)[C@@H]2C1=O 408732827 UCBGVXYWJVVIDA-OUEGXDDWSA-N 485.539 5.670 0 40 JKAB Cc1ccc(C(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)cc1 408749854 JPJMVDDBQDARIT-HDICACEKSA-N 450.585 5.259 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(Cl)cc3Cl)o2)c1 409004415 BAEXJCORJOKOEC-CYBMUJFWSA-N 452.363 5.864 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc(C)cc2)C1=O 409068097 KDNGWXQLWJVISM-MOSHPQCFSA-N 460.393 6.173 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409113388 HYUJPIRPAPUBIT-UHFFFAOYSA-N 490.419 5.763 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)c2ccccc21 409120990 XOARSBVXNPPLQV-JAIQZWGSSA-N 470.371 7.255 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O 409125209 LIBXSPUUCHWEON-HYARGMPZSA-N 498.398 5.864 0 40 JKAB CCOc1cc(Br)c(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC 409145295 NKGXGSBFGHLMGQ-LJQANCHMSA-N 498.826 5.707 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c(C)n(C)c4ccccc34)C2=O)cc1Cl 409182396 LHHOJXKMZOYPCD-JAIQZWGSSA-N 453.951 5.124 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409185171 SUKWVSPHYBCBFB-UHFFFAOYSA-N 473.038 5.213 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O 409242535 OGPAMOOCEJOIEM-LDADJPATSA-N 462.365 5.483 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 409267105 SRFMQEOLERRFRJ-UHFFFAOYSA-N 456.995 5.517 0 40 JKAB CC(C)(C)OC(=O)N1CC[C@@]2(CCC[C@@H]2C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)C1 585091802 RBIZOILVXSYOJE-GIGWZHCTSA-N 492.616 5.341 0 40 JKAB Cc1nc(-c2ccccc2Cl)sc1CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 585239075 IMKATSMOLCBHPY-UHFFFAOYSA-N 478.845 6.740 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3ccccc3F)CC2)C1 643578391 BFDZSPMLTBDZBT-UHFFFAOYSA-N 480.668 5.885 0 40 JKAB Cc1nn(C)cc1CCC(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582256 YGYNTYODKVSMQG-NDEPHWFRSA-N 494.639 5.306 0 40 JKAB CCN1CCCCCN(C(=O)c2cccc(F)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582643 CZMQZXLEMXGLBX-NOZRDPDXSA-N 452.570 5.304 0 40 JKAB CCN1CCOc2ccccc2CCCCC2(CCN(Cc3ccc(C(C)C)cc3)CC2)C1=O 643589616 UWAYJMUBNUPQPT-UHFFFAOYSA-N 462.678 6.046 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(C)cc4)cc3s2)cc1 705412 YJIMXNZIDKYQDT-UHFFFAOYSA-N 475.595 5.790 0 40 JKAB O=C(c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1)N1CCCc2ccccc21 848467 IMVXXPRZWNOSML-UHFFFAOYSA-N 491.300 6.315 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC3CCCCC3)c(=O)[nH]c2c1 875255 SRHRWUIRSVMMSA-UHFFFAOYSA-N 477.630 5.083 0 40 JKAB Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2)C(=O)c2ccc(-c3ccccc3)[nH]2)o1 885807 JKDWBMVJDQJSRM-RBJSKKJNSA-N 497.595 5.262 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)[C@H]2COc3ccccc3O2)cc1 888198 GMODQMVXMGEISF-WDYNHAJCSA-N 498.623 5.006 0 40 JKAB Cc1ccc(NC2=C(CC(=O)O)[C@H](c3ccc(Br)cc3)N(c3ccc(C)cc3)C2=O)cc1 1065957 BVKYQTFDZDBASS-VWLOTQADSA-N 491.385 5.995 0 40 JKAB Brc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2)cc1 1080386 MLIXMOSTTVOKLF-PKTZIBPZSA-N 457.331 5.253 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)c1ccccn1 1339087 ZPGQCURFKMYXOB-HSZRJFAPSA-N 468.022 5.629 0 40 JKAB COC(=O)C1=CN(c2cccc(C(F)(F)F)c2)C=C(C(=O)OC)C1c1ccccc1Cl 1431216 KLHFQRLXANTUCM-UHFFFAOYSA-N 451.828 5.076 0 40 JKAB Cc1oc2cc(OC(=O)c3ccccc3)ccc2c(=O)c1Oc1ccccc1Br 1448062 ROVFCFISYABQNV-UHFFFAOYSA-N 451.272 5.875 0 40 JKAB biogenic Cc1ccccc1C(=O)Oc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)c(C(F)(F)F)oc2c1 1772106 GYNVPIQIVNKCHR-UHFFFAOYSA-N 496.481 7.429 0 40 JKAB Cc1cc(I)ccc1NC(=O)CCCOc1ccc(C(C)(C)C)cc1 1773540 NYHPBYSXQSGYLD-UHFFFAOYSA-N 451.348 5.695 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccc2c(Br)cccc12 2082231 FMECWTUSVPBDES-UHFFFAOYSA-N 475.367 6.837 0 40 JKAB Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccccc3Cl)CC(=O)N21 2112071 PNWHQFXZMFMQQY-IGKIAQTJSA-N 469.972 5.015 0 40 JKAB biogenic Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Br)c(C)c3)o2)cc1Cl 2145482 KRFMLFSEMNCPNS-UHFFFAOYSA-N 463.784 6.106 0 40 JKAB O=S(=O)(Cc1cccc(-c2noc(C(Cl)(Cl)Cl)n2)c1)c1ccc(Cl)cc1 2157208 XTEGRLFTRCTUHQ-UHFFFAOYSA-N 452.146 5.191 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)c(C)c1 2194756 YDKIJDYOGCOTAQ-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)cc1 2234830 XPKSPNBLYXFYCA-OAHLLOKOSA-N 463.534 5.938 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)c1ccc(Cl)cc1 2244439 BWFKMFLVHHTWLA-UHFFFAOYSA-N 480.745 6.357 0 40 JKAB COc1cccc(-n2c(SCCC(C)C)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)c1 2349146 VGPIFZQBFBOBPW-UHFFFAOYSA-N 460.643 6.414 0 40 JKAB O=c1/c(=C/c2cccs2)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 2368704 DLEGXKBFFDSDFL-CVGPFBNFSA-N 461.011 5.034 0 40 JKAB COc1ccccc1[C@H](Nc1ccccc1)[P@@](=O)(OCC(C)C)c1ccc(N(C)C)cc1 2396886 MOBRBCZZXOQBCH-DICHSLLOSA-N 452.535 6.148 0 40 JKAB CCCOc1ccc(C2C(C(=O)OCC)=CN(c3cc(C)ccc3C)C=C2C(=O)OCC)cc1OC 2727249 NYTUNISWILVRQZ-UHFFFAOYSA-N 493.600 5.599 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccccc2Cl)sc(C)c1-c1ccc(CC(C)C)cc1 2759512 YCWMPHFXWLKFKH-UHFFFAOYSA-N 486.033 6.770 0 40 JKAB CCOC(=O)c1sc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)OCC)c1C 3210717 GWYOREQFCASZMI-UHFFFAOYSA-N 453.516 5.455 0 40 JKAB COc1cccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CCCCC4)c1 3247489 ITBOOJITNVYSQQ-UHFFFAOYSA-N 476.623 5.700 0 40 JKAB O=C(Nc1nc(CSc2nc3ccccc3s2)cs1)c1cc(Br)ccc1Cl 3265697 JLMFBMRUNJVCRP-UHFFFAOYSA-N 496.864 6.713 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncnc3sc(C)c(C)c23)sc2c1CC[C@@H](C)C2 3266279 AJQUBDVUVZAJBX-RISCZKNCSA-N 489.688 5.790 0 40 JKAB Brc1cc(Br)c2cccnc2c1OCc1csc(-c2ccccc2)n1 3317546 OZVFPOTZKZGBQU-UHFFFAOYSA-N 476.193 6.462 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nc2c(ccc3ccccc32)s1 3325419 JZNRSNOEKHQFOK-QFIPXVFZSA-N 485.996 6.603 0 40 JKAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1cc3c(s1)CC[C@H](C)C3)oc1ccccc12 3420426 TXNCLTIHBCYWDH-LSDHHAIUSA-N 463.555 5.965 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1 3552144 ZMKTUCKIKIVIKC-OAHLLOKOSA-N 453.999 5.308 0 40 JKAB CC(C)c1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc(=O)sc3c2)cc1 3653820 OYVYGRVIPVIWMB-UHFFFAOYSA-N 487.986 5.667 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)cc1 3764268 AUKYGCWLVHQOBE-UHFFFAOYSA-N 472.972 7.402 0 40 JKAB O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc12 4422915 SAEYGZVIMUAODX-UHFFFAOYSA-N 468.553 5.128 0 40 JKAB biogenic COc1ccc(C[C@@H]2c3cc(OCc4ccccc4)c(OC)cc3CCN2C)cc1Br 4566007 RQZXYNLUKIPQAS-HSZRJFAPSA-N 482.418 5.817 0 40 JKAB CCCCCC(=O)OCCC[C@@H](CC[C@H](C)OC(=O)CCCCC)OC(=O)CCCCC 4684192 PLZKFJJYDMXQPJ-GOTSBHOMSA-N 456.664 6.674 0 40 JKAB CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 6073658 OLYHVFVLKCHXHL-VWLOTQADSA-N 485.385 5.999 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)NC2CCCCC2)cc1 6320795 SMHFHXIJCVUQPS-UHFFFAOYSA-N 463.647 5.363 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3Cl)c3c(N)c(-c4nnc(-c5ccccc5)o4)sc3n2)cc1 8445840 QYQVFHFKOYPEQS-UHFFFAOYSA-N 495.007 7.891 0 40 JKAB Cc1ccc([C@]23C[C@@H](C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)[C@@H]3Oc2ccccc2)cc1 8452087 IXHRDQVXIDVSPC-RJXBIZKZSA-N 488.587 6.124 0 40 JKAB C[C@H]1CC2=CCCC(C)(C)[C@@H]2C[C@@H]1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 8452676 MGRDNSMSSKCMOK-DUDMDALESA-N 498.696 7.370 0 40 JKAB COCCNc1nc(SCc2ccccc2)nc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 8744323 HWLDPRUAFQGNTC-UHFFFAOYSA-N 498.677 6.746 0 40 JKAB COc1ccc(-c2coc3c2c2c(c4oc(=O)cc(-c5ccccc5)c43)CCC(C)(C)O2)cc1OC 8764817 MFRISQPRWFQGKR-UHFFFAOYSA-N 482.532 6.994 0 40 JKAB biogenic O=C(NCc1cccs1)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8766558 KISJJWKIJWLUIX-GOSISDBHSA-N 478.017 5.443 0 40 JKAB COc1ccccc1[C@@H]1CN2C(=O)CN(C[C@@H](C)c3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789677 SGYARIKDNVKOFC-XMBZSLMXSA-N 493.607 5.012 0 40 JKAB biogenic Cc1nc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccc1Br 8831057 JHXCNPAZDFEIEQ-UHFFFAOYSA-N 450.745 5.193 0 40 JKAB Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1 8833130 ZZCVPOCEYINKJX-UHFFFAOYSA-N 473.985 6.181 0 40 JKAB CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)[C@@H](C)Oc2ccccc2)cc1 8877748 KVQQIYLBWONLFQ-IBVKSMDESA-N 475.585 5.239 0 40 JKAB Clc1ccc(CSCc2cc(Sc3ccc(Cl)cc3)nc(-c3ccccn3)n2)cc1 8888079 VAIOVVZQTNBKIO-UHFFFAOYSA-N 470.450 7.430 0 40 JKAB COc1cc(NC(=S)NC(=O)c2ccc(C)cc2Cl)ccc1-c1cc2ccccc2oc1=O 8896169 LNVVRXXHUYEUGS-UHFFFAOYSA-N 478.957 5.557 0 40 JKAB COP(=O)(OC)c1nc(-c2ccc(Br)cc2)oc1NCc1ccc(C)cc1 8915175 WLEFFHZQNDBIPA-UHFFFAOYSA-N 451.257 5.136 0 40 JKAB O=C(Nc1ccccc1Cc1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 8924144 GFKQAKYSUBRXHR-UHFFFAOYSA-N 469.006 5.358 0 40 JKAB COc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)cc1 8965121 HKFTXDIIGVZBSW-FQEVSTJZSA-N 461.461 6.039 0 40 JKAB Brc1ccc2c(c1)[C@H]1CC(c3cccs3)=NN1C1(CCN(Cc3ccccc3)CC1)O2 9019228 STVJHWNMCLPTTI-JOCHJYFZSA-N 494.458 6.046 0 40 JKAB CC(=O)c1cccc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)c1 9101838 FMJASZAOMZWCQO-UHFFFAOYSA-N 461.468 5.244 0 40 JKAB COc1ccccc1-n1c(SCC(=O)N[C@H](C)c2cccs2)nnc1-c1cccs1 9127082 RCUBVNSRRKMFMP-CQSZACIVSA-N 456.618 5.035 0 40 JKAB COc1ccccc1C(=O)Nc1c(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc2n1C 9128975 JPTAMZYUTRYALG-UHFFFAOYSA-N 452.432 5.485 0 40 JKAB Cc1ccc(OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)cc1 9185219 QAFXSTBILSASHQ-AREMUKBSSA-N 470.532 6.451 0 40 JKAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)ccc1OCCC(C)C 9193477 SGWVIFJOKJAWDR-HHHXNRCGSA-N 498.579 6.070 0 40 JKAB NS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2nc3cc(Cl)ccc3s2)c2ccccc2)cc1 9227658 BGVYZVSALHKHQO-LJQANCHMSA-N 490.031 5.069 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1 9238375 MBPDFVDQQPBHEQ-VXKWHMMOSA-N 459.550 5.099 0 40 JKAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3c(C)cccc3C)c2c1 9320010 DWROSWCPFJDQRZ-UHFFFAOYSA-N 455.558 5.186 0 40 JKAB CCOC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(OCc3c(F)cccc3Cl)cc2O)cc1 9374993 IXEYTEZHWVYYOR-UHFFFAOYSA-N 482.895 6.123 0 40 JKAB C[C@H](c1nnc(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 9377658 RTSRFZPGNOCXIP-DWXRJYCRSA-N 499.615 6.227 0 40 JKAB CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1 9409151 NARYIKQFNPXKQV-HHHXNRCGSA-N 453.542 5.359 0 40 JKAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(Cl)c3s2)cc1 9427457 CXAHJGOUHNYIKM-UHFFFAOYSA-N 466.028 5.321 0 40 JKAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCc1cc(=O)oc2cc3c(cc12)CCC3 9442794 IGQGTRHTHFVUQK-INIZCTEOSA-N 495.576 5.091 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(F)ccc4O)c3[C@H]2c2ccc(Cl)cc2)cc1 9446290 OBKWTNGWPZINBX-RUZDIDTESA-N 477.923 5.371 0 40 JKAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCCCOc1ccccc1C 9464308 PBGBLKNJHDFHPV-ITYLOYPMSA-N 486.593 5.012 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1cccc(Br)c1 9498825 RBSGANMMQQNOOE-UHFFFAOYSA-N 469.364 5.080 0 40 JKAB COc1cc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2cccc(F)c2)cc(OC)c1 9599179 GNCQEBCBUAFKRV-UHFFFAOYSA-N 455.555 5.076 0 40 JKAB Clc1ccc(-c2cnc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)o2)cc1 9640316 CJPSAWHRBHDXNJ-UHFFFAOYSA-N 473.385 6.446 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(C)cc2Br)nc2c(oc3ccccc32)c1=O 9751664 STMFEQQLIALOAZ-UHFFFAOYSA-N 486.391 5.354 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)Cn1nnc2ccccc21 9781452 SVEHPCPHSWELPM-RUZDIDTESA-N 472.592 6.398 0 40 JKAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cccc(OCc2ccccc2)c1 9850529 SVIASPUYRYOIRZ-UHFFFAOYSA-N 455.543 5.301 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(CC)cc1)cn2Cc1ccc(Cl)cc1 9859076 ORKMEVDGBNQYFO-UHFFFAOYSA-N 482.001 5.497 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1ccccc1Cl 9969396 JSVMGJRCHKCALP-UHFFFAOYSA-N 479.920 5.655 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)COc4cccc(C)c4C)ccc3o2)cc(OC)c1OC 10120273 PCNVYSQFBXHUDQ-UHFFFAOYSA-N 462.502 5.155 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)c4ccc(-c5ccc(F)c(Cl)c5)o4)cc3)oc2cc1C 10120420 CRVQYKPDAOZGRM-UHFFFAOYSA-N 474.919 7.094 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)ccc2C)cc1 10315009 NVYYAOJBKHTUPM-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB CC(C)OCCCn1c(SCc2c(F)c(F)c(F)c(F)c2F)nc2ccccc2c1=O 11768999 NBDLUVNQNDOYCY-UHFFFAOYSA-N 458.452 5.199 0 40 JKAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)c1 11915907 VIJXOTZMBAUKKM-UHFFFAOYSA-N 466.493 5.969 0 40 JKAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2c(OCc3ccccc3)ccc3ccccc23)NC(=S)N1 12139878 QCLITWJVOJPMIQ-NDEPHWFRSA-N 494.616 5.955 0 40 JKAB CC(C)(C)P(=NC(=S)Nc1ccc2c(c1)OCO2)(N1CCCCCC1)N1CCCCCC1 12524512 CENNULLFRYIIKA-UHFFFAOYSA-N 478.643 6.694 0 40 JKAB C[C@H](OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C(=O)NC12CC3CC(CC(C3)C1)C2 12529183 YJOARYYHPCQMPQ-GLCHGYBISA-N 495.044 6.247 0 40 JKAB Cc1cccc(N2N=C(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3Cl)CCC2=O)c1 12548712 OVGNEZPWDYZPKL-UHFFFAOYSA-N 480.351 5.654 0 40 JKAB CCc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1cc2cc3ccc(C)cc3nc2s1 12635832 DULCEQBMUCSWBA-UHFFFAOYSA-N 471.626 6.026 0 40 JKAB CC(C)=CCCC1=C[C@@H](C)C(COC(=O)Nc2ccccc2)(COC(=O)Nc2ccccc2)[C@H](C)C1 12654241 LFGMJEFIJHQQHH-DNQXCXABSA-N 490.644 7.819 0 40 JKAB biogenic C/C=C/C=C/C(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccc(OC)cc1 12660431 RSRVUUBTTLKLMC-CAHRMJDSSA-N 454.526 5.202 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]5[C@@]6(C)CCC[C@@](C)(C(=O)O)[C@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)cc1 12661552 YAHGOSRWKWIBRM-WYBWAZTESA-N 489.656 6.010 0 40 JKAB biogenic Cc1ccc(-c2cnc(-c3ccccc3C(=O)NC[C@H](c3cccs3)N3CCOCC3)o2)cc1 12798136 SHRMBAXSTFBSSV-HSZRJFAPSA-N 473.598 5.182 0 40 JKAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCc2sccc2[C@@H]1c1cccs1 12799224 PHMQXRAVPWYVOC-NAKRPHOHSA-N 499.661 5.405 0 40 JKAB Cc1sc2ncnc(N3CCC(C(=O)Nc4nc(-c5ccc(F)cc5)cs4)CC3)c2c1C 12850222 PWOUSWNUTVECSI-UHFFFAOYSA-N 467.595 5.426 0 40 JKAB Cc1c(C(=O)N(C)Cc2ccc(Cl)cc2Cl)sc2nc3n(c(=O)c12)CCCCC3 13016382 KWQWHAZVQNPCPP-UHFFFAOYSA-N 450.391 5.072 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N(C)Cc4cccc(Cl)c4Cl)c23)C1 13038166 JTHWGWWGXRTXQC-HNNXBMFYSA-N 491.488 5.592 0 40 JKAB Cc1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)Nc1cccc(Cl)c1 13038445 GLSDHLXJDSVWMC-UHFFFAOYSA-N 492.984 6.494 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)cs1 13063714 ISCYSQMJYYWPIY-BQYQJAHWSA-N 498.988 5.204 0 40 JKAB O=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 13095983 VVOGMSXSBHJMRP-UHFFFAOYSA-N 484.943 5.469 0 40 JKAB Clc1ccc(-c2nnc(SCc3cc(-c4ccccc4)on3)n2C[C@H]2CCCO2)cc1 13120820 MWSUEYYPWMJHGU-HXUWFJFHSA-N 452.967 5.725 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)N3CCC(C)CC3)nc3sc4c(c3c2=O)CCCC4)cc1 13138124 PQCPORNNYBANNC-QGZVFWFLSA-N 497.686 5.074 0 40 JKAB COc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccco2)CCC3)c(OC)c1 13145429 RVMRJNUBPBXCER-OBGWFSINSA-N 483.520 5.762 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)cc1 13497924 RNSPUCALPJVQIY-MHZLTWQESA-N 494.632 5.657 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498626 JLHKLVKJZJZPAI-AREMUKBSSA-N 486.620 5.038 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499572 RETQJXOEBNHYDP-VWLOTQADSA-N 462.642 5.533 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C2(c3nnnn3C3CCCC3)CCCC2)cc1 13501223 XRFQNAPOMZTEEB-UHFFFAOYSA-N 496.659 5.718 0 40 JKAB COc1cccc(CN(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 13502289 CJLFAAUVKZYHRM-AREMUKBSSA-N 475.564 5.062 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)nnc1-c1cccs1 13503271 PEWYZWUKSTWWLW-UHFFFAOYSA-N 469.617 5.071 0 40 JKAB O=c1[nH]c2c(cc1CNc1ccc(C(F)(F)F)cc1)c(-c1ccc(F)cc1)nn2-c1ccccc1 13564730 PQNKCEMEYHIOFH-UHFFFAOYSA-N 478.449 6.151 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1-c1ccccc1 13719183 QPKHRSFMDOXCTA-UHFFFAOYSA-N 493.563 5.109 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2)c(C)c1 14006992 BIVGDVMJVCCMIZ-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Br)cc1 14277542 FJQVISKVXJSUFT-UHFFFAOYSA-N 478.198 7.285 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(C(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 14404813 RPAJOIRIMYOCRA-UHFFFAOYSA-N 474.948 5.656 0 40 JKAB CCn1cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)c2ccccc21 15019403 KMGWJGGJJFJDJD-UHFFFAOYSA-N 468.582 5.893 0 40 JKAB COc1ccc(-c2csc(NC(=O)COc3ccc4ccccc4c3)n2)cc1Br 15322888 UAIADYAIEIQGHE-UHFFFAOYSA-N 469.360 5.752 0 40 JKAB O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)C1=NN(c2ccccc2)C(=O)CC1 16043490 WIPKTGLZZMQMMQ-UHFFFAOYSA-N 480.446 5.079 0 40 JKAB CCC[C@@H](C)C(=O)Nc1ccc(C2(c3ccc(NC(=O)[C@H](C)CCC)cc3)CCCCC2)cc1 16043848 TUUIOECGQNJRHS-DHIUTWEWSA-N 462.678 7.686 0 40 JKAB Cc1c(Cl)cccc1-c1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)o1 16250039 OPAJIKSKIIOLCC-FMIVXFBMSA-N 474.910 7.179 0 40 JKAB CCCCOc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)nn(CCN(C)C)c2=O)cc1 16639292 XHOICDJBDGEUDD-UHFFFAOYSA-N 467.613 5.985 0 40 JKAB CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(CC)cc2)nc1C 16741731 IBWFBEPNXMGEOA-NRFANRHFSA-N 488.565 5.355 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1-c1ccc(C)cc1 16789392 AJHADUUVYJLNOK-UHFFFAOYSA-N 472.614 5.756 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1 20104096 RLJGREWTQVJJKV-XMMPIXPASA-N 493.069 5.286 0 40 JKAB Cc1ccc(CSCCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 20235054 ROTPGBZOZQVLJV-UHFFFAOYSA-N 496.698 5.165 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 20530688 WECWXQGDSADKNK-ACCUITESSA-N 458.880 6.125 0 40 JKAB CCCc1nnc2sc(-c3cccc(NC(=O)COc4cc(C)c(Cl)c(C)c4)c3)nn12 20609697 OBOJRHACIVQUIQ-UHFFFAOYSA-N 455.971 5.093 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)cc(C)c4OC)cc3n2)cc1 20610257 QCABZEHOPCHDQM-UHFFFAOYSA-N 481.350 5.151 0 40 JKAB O=C(Cc1ccccc1)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 20894825 LVXMFFMYRUKDNE-UHFFFAOYSA-N 459.596 5.159 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1 20894875 VGEHOQDGALZBQQ-UHFFFAOYSA-N 468.003 6.241 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 21281368 ARGFLZAFZVVMDM-HDICACEKSA-N 455.027 5.393 0 40 JKAB COc1ccc([C@H](CNC(=O)C[C@H](NC(C)=O)c2ccc(C)cc2)c2c[nH]c3ccccc23)cc1 21327706 XSABSWNBNZTKEC-LSYYVWMOSA-N 469.585 5.001 0 40 JKAB Cc1ccc(N2CCC[C@@H](C(=O)N(Cc3nc(-c4ccc(Cl)cc4)no3)C(C)(C)C)C2)cc1 22255953 WHOUFAFSJYKULH-HXUWFJFHSA-N 467.013 5.742 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccccc1 22428258 LLJDGTQSDUUQDY-UHFFFAOYSA-N 454.617 5.195 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 22428945 KOIOZQTXKDAPSC-SFHVURJKSA-N 476.520 5.087 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccccc2Cl)cc1 22571302 VJDRAQJKKRERLR-UHFFFAOYSA-N 462.760 6.671 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(NC(=O)c4ccccc4)c(C)c3)o2)cc1Cl 22707110 WWBYEYXGYAROON-NTCAYCPXSA-N 470.956 7.121 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)CC1 22716242 DQRBQIKDYWWJOQ-UHFFFAOYSA-N 479.580 5.128 0 40 JKAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(OC)c1 24572858 JKHWOTFEUCWUCZ-FQEVSTJZSA-N 497.945 5.351 0 40 JKAB CCN1CCc2nc3ccccc3c(C(=O)Nc3nc(-c4ccc(OC)cc4)c(C)s3)c2C1 25606406 SQHVTEKALFGSRQ-UHFFFAOYSA-N 458.587 5.306 0 40 JKAB CCCCCCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OC 27562900 DJWVJPGNPAVTDX-GHRIWEEISA-N 492.015 7.191 0 40 JKAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3cccs3)N3CCCCCC3)no2)cc1 28296171 YVQWUMPQSORRIW-HSZRJFAPSA-N 467.635 5.785 0 40 JKAB COc1ccccc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2nc3c(cc2c1=O)CCCC3 28628483 SXTMYYIHLXILJB-UHFFFAOYSA-N 492.000 5.297 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)c3cc(Cl)cc(Cl)c3OC)sc2c1 32118987 RHJYSSICYXGKPH-UHFFFAOYSA-N 468.431 6.081 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1 32126816 AZQCOSAEAPRVEG-UHFFFAOYSA-N 467.550 6.174 0 40 JKAB Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1ccc(Br)o1 32610223 IXDYNGDQWMDTBG-UHFFFAOYSA-N 459.127 5.451 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccccc4)cc3s2)cc1 33018455 QKQJKVBSRSIGJC-UHFFFAOYSA-N 464.572 5.680 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2nc(S[C@H](C)C(=O)Nc3cc(C)ccc3C)cc(C)c2c1 33087791 OKIOEVCOCKZCCU-LJQANCHMSA-N 485.675 5.310 0 40 JKAB COc1ccc(-c2nc(C)c(-c3cc(O)nc(SCC(=O)Nc4ccccc4)n3)s2)cc1 33170110 AUZCSOBWQUDBPI-UHFFFAOYSA-N 464.572 5.021 0 40 JKAB COc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)COc1ccc(Cl)cc1Cl 34697588 AKIVTMSWXDDPBD-NWVWQQAFSA-N 464.389 5.276 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccccc2Cl)c(OCC)c1 34767544 OAMMWXDMGPBNKV-QHCPKHFHSA-N 485.005 6.086 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cn(Cc4ccccc4)c4ccccc34)C2=O)o1 35112972 ZRQIOVQGGYBRIG-YDZHTSKRSA-N 472.522 5.306 0 40 JKAB FC(F)Oc1ccc(-c2nn(Cc3ccccn3)c(-c3ccc(OC(F)F)cc3)c2Cl)cc1 36611576 CSVXDZRYKICYOH-UHFFFAOYSA-N 477.845 6.517 0 40 JKAB O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 38757006 NVHCDVDHKVNYDT-UHFFFAOYSA-N 462.493 5.009 0 40 JKAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)N3CCn4cccc4[C@H]3c3ccccc3)c12 40069860 ZHGZMYAXPHNRTI-RUZDIDTESA-N 452.489 5.384 0 40 JKAB COc1cccc(OCCCOc2c(/C=C3/N=C(c4cccc(C)c4)OC3=O)cccc2OC)c1 41108838 ZLMFDDSXWYADOW-JJIBRWJFSA-N 473.525 5.205 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccccc3C)c(Cl)c2)cc1 44903349 IXEHOFSOJWAIPJ-UHFFFAOYSA-N 489.062 5.421 0 40 JKAB Cc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccc(F)cc3)n2)cc1 45939278 DLXLOFTXHHVQMM-UHFFFAOYSA-N 450.520 5.237 0 40 JKAB Cc1ccc2c(Nc3ccc(Br)cc3F)c(C(=O)N3CCC[C@H](C)C3)cnc2n1 49005364 QABYDZCYJGSRIF-ZDUSSCGKSA-N 457.347 5.456 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 59418715 PGZZSDSOCFHPOC-YQORSWRPSA-N 454.740 5.741 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2C1 66251708 HBMBVLYBFSJKDN-FUAOEXFOSA-N 488.709 6.688 0 40 JKAB biogenic Cc1ccccc1C1=NN(C(=S)NCc2ccccc2)[C@@H](c2cc3cccc(C)c3nc2Cl)C1 71924212 ALFYQHXCJCLQMB-RUZDIDTESA-N 485.056 6.731 0 40 JKAB Cc1ccc(NC(=O)CCc2nc(CSc3nc(-c4ccc(F)cc4)cs3)no2)cc1C 95481967 XHEPAQGVAUHSIQ-UHFFFAOYSA-N 468.579 5.813 0 40 JKAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OC(C)C)cc2)cc1 96114103 YOUWZPCGBRZDPP-BVAGGSTKSA-N 471.509 5.120 0 40 JKAB biogenic COc1ccc(NC(=O)OC(C)(C)C)c([C@H](O)c2cc(NC(=O)OC(C)(C)C)ccc2OC)c1 98174911 PJEUXSZHPIATSY-NRFANRHFSA-N 474.554 5.480 0 40 JKAB O=C(C1[C@H]2CCCC[C@H]12)N(CCN(Cc1ccccc1)C(=O)C1[C@H]2CCCC[C@H]12)Cc1ccccc1 100300092 FPJXCYROJGCBAX-LJWNLINESA-N 484.684 5.916 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(Cl)cc1 100425265 KAUMIFVSHVICQL-GTYOFVGBSA-N 499.054 8.470 0 40 JKAB Cc1cc(C)cc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@H]3C2=O)c1 101003448 UEVQERKSIRJSAR-VJBWXMMDSA-N 477.358 5.117 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1ccc(F)cc1 106680296 JMUUCRFVYSXVNQ-HAHDFKILSA-N 477.513 5.680 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(NC(=O)c4ccco4)c(Cl)c3)o2)cc1C 107586025 GKLBBTDZANOHRO-UHFFFAOYSA-N 493.972 6.189 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCc1ccc(Cl)cc1Cl 108247788 KZKPQSGJIGLWIK-NRFANRHFSA-N 475.397 6.340 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@@H](C(C)=O)[C@H]([C@@H]4CCCCC4=O)C[C@@H]32)C1 118934271 UYHJDTLDYVVIOI-NCWLEZMOSA-N 470.650 5.330 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3cccc(OCc4cccc5ccccc45)c3)C2=O)c1 214586078 CYGZERPAWDAYRZ-WPWMEQJKSA-N 465.574 6.964 0 40 JKAB C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 222842197 XRFNWFDGOYPMNQ-LJQANCHMSA-N 469.412 5.660 0 40 JKAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 222895273 NIAYPVKAYVTSNA-PMACEKPBSA-N 460.372 5.626 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 222943499 HJIDUVUEBRUCRG-CYBMUJFWSA-N 490.258 6.175 0 40 JKAB Cc1ccc([C@@H](NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c2ccccc2)cc1 223114887 FYYTYXAKQMEPQA-RXSCDKOLSA-N 452.579 5.733 0 40 JKAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223141437 BHPKJDHYRIADPH-NDEPHWFRSA-N 491.075 6.219 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 223226462 HCXSSQLKXCMBSW-JOCHJYFZSA-N 461.071 5.604 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1Cl 223241982 JSLCXODQHPWICY-LJQANCHMSA-N 473.853 5.433 0 40 JKAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223243691 MXANDNWHLVPBLJ-YADHBBJMSA-N 475.445 5.573 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 223267240 DFQIQEVNTJBJNU-HHHXNRCGSA-N 474.670 5.313 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 223597769 DSBUAUJXWWHVMB-NVQXNPDNSA-N 493.047 5.582 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 223624895 SCSYPXVRGAEBEE-AREMUKBSSA-N 497.466 5.929 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2C)cc1 223681708 IEYQJXIXBLLDTF-UHFFFAOYSA-N 462.493 5.053 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1 223727292 OOOYFFFPUUHADM-FQEVSTJZSA-N 492.707 5.335 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C(C)C)c2cc(C)cc(C)c2)cc1 223753463 AIFLZOXCLBUOKF-UHFFFAOYSA-N 494.657 5.126 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 223858405 KCJAXWUSJULOEQ-KRWDZBQOSA-N 463.018 5.188 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224248818 FDZDPLHPVDGHQA-HHHXNRCGSA-N 486.656 5.545 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 224316984 RYWFMIZPYZTHKM-DQEYMECFSA-N 494.447 7.442 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1 224351868 ZIMXIFOCOSARGM-QGZVFWFLSA-N 467.462 5.583 0 40 JKAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 224393612 MLUYQBOZBQXVQG-GOTSBHOMSA-N 483.399 6.495 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224413274 NEVHASYSOBJLGU-GOSISDBHSA-N 465.421 5.179 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1Cl 224458267 FGSQEKQMWFNJGJ-DHIUTWEWSA-N 483.399 6.495 0 40 JKAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 224617922 CLCKAWRLZPBGCU-XZOQPEGZSA-N 482.392 6.531 0 40 JKAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Oc2ccc(C)cc2)cc1 224699789 UPXCLQZJDNOXRC-RRPNLBNLSA-N 484.625 5.807 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC1CCCCC1 224703904 BLYWJWQERWTGOT-GOSISDBHSA-N 461.433 5.711 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 224774713 XKLDFTOFROVELQ-NRFANRHFSA-N 465.421 5.260 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2 224786996 WTEWFWPCDBPLQQ-MHZLTWQESA-N 498.623 5.047 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 224819327 YJZSYSDLXGWUOO-MRXNPFEDSA-N 481.395 5.378 0 40 JKAB O=C(NCc1ccccc1CN1CCCCC1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224835893 HDDPYRXJRGCOIG-UHFFFAOYSA-N 498.048 5.057 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224836654 XLICLSKRKJYKJH-MUUNZHRXSA-N 472.629 5.155 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1Cl 224869350 BAOTWCMPQXPJEE-UHFFFAOYSA-N 484.883 5.600 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224876217 VNDTYYSZIYIQOM-IBGZPJMESA-N 475.460 6.019 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 224879465 RZGBGWLQADJCTN-QHCPKHFHSA-N 477.070 5.161 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)ccc1F 224892555 TUUYDXBLZDAWMP-DQEYMECFSA-N 457.578 5.509 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(Cl)cc1 224899509 LEKPADHBQOKVBH-DEOSSOPVSA-N 475.029 5.087 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 224969946 UKDXKPXPDCVVEC-QGZVFWFLSA-N 467.462 5.560 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 225190286 TXKUSEWWPKWKQD-XMMPIXPASA-N 491.072 6.218 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)N[C@@H](C)CC)cc1 225307097 AJPMRXHYFLQTGF-ROUUACIJSA-N 463.449 5.820 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 225311417 XNMGEPXZMKVBKU-CABCVRRESA-N 455.813 5.521 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SCC(C)C)s3)ccc2C)c1 225365775 HAQDYGAOWISLHM-UHFFFAOYSA-N 490.676 5.265 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225377583 WNZPGPBHFLRZFO-IAGOWNOFSA-N 497.488 5.567 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 225530105 NYEGICNZIILZND-MBSDFSHPSA-N 479.061 5.743 0 40 JKAB Cc1ccc(C2(C(=O)Nc3ccc(OCCN4C[C@H](C)C[C@@H](C)C4)cc3)CCOCC2)cc1 225569131 RCHOAKCNBQFKIK-DHIUTWEWSA-N 450.623 5.039 0 40 JKAB S=C(NCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(Br)c(Cl)c1 225820864 CHONVTBLPMZLJI-UHFFFAOYSA-N 458.168 5.293 0 40 JKAB CC(C)COc1ccc(NC(=O)C2(C)COC(c3cccc(C(F)(F)F)c3)OC2)c2ccccc12 225920859 KTSGJDWXURJDMB-UHFFFAOYSA-N 487.518 6.584 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(Oc4ccccc4)cc(N4CCCC4)n3)CCCC2)cc1 225976555 XSUHMMXUUIUGEN-UHFFFAOYSA-N 491.636 5.807 0 40 JKAB C[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)n2)C1 225997020 BWAQUMINPLCCCS-MRXNPFEDSA-N 494.492 5.055 0 40 JKAB CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1 226341426 IRXXNOMVEPSOEO-ZZXKWVIFSA-N 464.570 6.565 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@@H]12 245231832 JWEWJDLUSNLIEH-ITWZUIQWSA-N 475.588 6.101 0 40 JKAB CCCCC(F)(F)C(=O)CC[C@@H]1[C@H](O[C@H]2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)O 256090899 KPXLSWFJVXGWOV-NMNFXAFOSA-N 474.585 5.703 0 40 JKAB O=C(c1ccccc1CN1CCCC1)N1CCC(c2nccnc2Oc2ccc(F)cc2)CC1 257287918 PRZRMKFBRGBMOK-UHFFFAOYSA-N 460.553 5.024 0 40 JKAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)C4(c5ccccc5)CCOCC4)C3)n2)c1 257296178 RBOZFXWMXSFZIK-RUZDIDTESA-N 454.614 5.435 0 40 JKAB CCC[C@@H]1O[P@](=O)(N2C[C@@H](C)N([P@]3(=O)OC[C@@H](CC)[C@H](CCC)O3)C[C@@H]2C)OC[C@@H]1CC 301054469 RROZLMYGJFJQTM-RKAFETQDSA-N 494.550 6.081 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3ccccc3)Cc3ccccc3)C2)c(C)c1 408554779 UJNGYHCENXWTNU-MHZLTWQESA-N 490.669 5.242 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C)c3C)c(Cl)c2)cc1 408585522 ZBSSUMPRLLEPMH-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C2)cc1 408639487 XWFMSTAJHGXHMZ-GGAORHGYSA-N 499.607 6.252 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3ccc(Cl)cc3)S(C)(=O)=O)ccc21 408681222 QGHIQWZWYQNTFE-UHFFFAOYSA-N 484.021 5.653 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2cccc(Cl)c2C)n1 408699775 WEOIBQNBBSTELC-UHFFFAOYSA-N 497.780 5.920 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 408703899 VJQZVQBSXYTVJT-UHFFFAOYSA-N 474.932 5.340 0 40 JKAB C[C@H]1CCCC[C@@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O 408802189 XMGBUHZCQVBBIB-IVTWHQKDSA-N 461.582 7.140 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408922747 RWSFEZSRFFVDOH-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB COc1ccc([C@@H]2NC(SCc3ccc(F)cc3)=NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 408979458 QQMAWRYQIFRLOM-VWLOTQADSA-N 491.588 5.689 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Cl)c1OCc1ccc(Br)cc1 409023632 JOBLNJKGFMTOJI-VCHYOVAHSA-N 496.810 6.135 0 40 JKAB CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Br)c1OCc1ccc(Cl)cc1 409046856 RZSHEEUYGXBDBX-YVLHZVERSA-N 495.826 5.110 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccc(F)cc1 409075193 XEYZZIJZFVGEAW-XKZIYDEJSA-N 469.921 6.308 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1CCCc1ccccc1 409146363 SHAFKIPFAUIZQD-YZSQISJMSA-N 487.024 7.012 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 409171917 DNHRHXYWPIIPPZ-GDLZYMKVSA-N 492.962 6.974 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409309205 CWMDRCYISFOIFE-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)CC1 585272096 LFDIXONUDQRCJV-UHFFFAOYSA-N 489.100 5.898 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C(=O)N1 643580061 PKUHDBIPJFQXML-VWLOTQADSA-N 480.624 5.384 0 40 JKAB CCN1CCCCCCCN(C(=O)C2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582522 FZMBBNFQUXMZFL-RSXGOPAZSA-N 454.655 5.822 0 40 JKAB CCN1CCCCN(C(=O)Cc2ccc(Cl)cc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582634 CETJBKLUWMCTIG-QHCPKHFHSA-N 471.041 5.461 0 40 JKAB CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@H](O)C[C@@]12C 2061000763 SHCBCKBYTHZQGZ-DJJAVLLUSA-N 476.742 5.471 0 40 JKAB CC(C)(O)[C@@H]1OC[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@@]23C)C[C@H]1O 2332243405 RNETYSXHFSDFMM-MFNYWNBKSA-N 472.710 5.698 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1nc(-c2ccc(CC(C)C)cc2)c(C)s1 654167 ZDGSINLWPUQTLY-UHFFFAOYSA-N 469.632 5.461 0 40 JKAB Cc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)cc1C 659287 NMTIXCZLSFZWCC-RBUKOAKNSA-N 493.327 6.175 0 40 JKAB CC[C@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 800062 FCPCQIYONWWNFU-HRAATJIYSA-N 466.569 6.347 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 844954 UJGNINCILMKGTC-UHFFFAOYSA-N 469.225 6.113 0 40 JKAB COc1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 895937 LTTIDRBOOMKTBB-UHFFFAOYSA-N 495.626 5.015 0 40 JKAB O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1Cc1ccc(F)cc1 1011102 SYXCGECALPWAHK-AUWJEWJLSA-N 487.144 5.293 0 40 JKAB O=C(CSc1nnc(COc2cccc3cccnc23)o1)N1c2ccccc2CCc2ccccc21 1223332 RNJDSKRPPMISHX-UHFFFAOYSA-N 494.576 5.752 0 40 JKAB O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)Nc1ccccc1Cl 1223729 OYCADAVOOLFUGT-UHFFFAOYSA-N 450.951 5.083 0 40 JKAB COc1cccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(C(C)C)cc2)c1 1333033 DFFLSXQFDOUNLV-MHZLTWQESA-N 498.558 5.775 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nnc1-c1cccs1 1342473 KXLQKWQSXMPAQI-UHFFFAOYSA-N 498.033 5.663 0 40 JKAB CCC(=O)Nc1cccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)c1 1377344 HELIWFXBSYYVFL-AWEZNQCLSA-N 480.659 5.773 0 40 JKAB O=S(=O)(Nc1ccc(F)cc1F)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 1382325 TZJBIWCMGPESQW-UHFFFAOYSA-N 464.799 5.625 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C(Br)=C/c1ccccc1 1809142 NLNOFFHTURRVRL-AQTBWJFISA-N 456.361 5.966 0 40 JKAB COc1ccc(-c2oc3ncn4nc(-c5ccc(C)cc5)nc4c3c2-c2ccc(OC)cc2)cc1 1820437 AYTCRTXCNWZHRI-UHFFFAOYSA-N 462.509 6.197 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4cc(C)cc(C)c4)c3)nc2c1 1848942 MAUUFYIFKCOMQM-SFHVURJKSA-N 462.977 7.296 0 40 JKAB CCCCCOC(=O)c1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 2062927 QAHIGGFQEPSJBE-UHFFFAOYSA-N 475.155 6.448 0 40 JKAB CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCCC4)c3ccccc3n2)cc1 2083585 CCOWLBWEMPLWLS-UHFFFAOYSA-N 483.637 6.536 0 40 JKAB CC(C)CCC[C@H](C)NC(=O)c1c(N)n(CCc2ccccc2F)c2nc3ccccc3nc12 2206254 DGHJDWMEGBHHQG-SFHVURJKSA-N 461.585 5.493 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccccc3Br)nnc2-c2ccccn2)cc1 2219165 YSAJPUCQCSFINR-UHFFFAOYSA-N 465.376 5.375 0 40 JKAB Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Cl)c(Cl)c2)N3)cc1C 2252086 AGMHNYJWIMBGFV-PKOBYXMFSA-N 483.321 6.719 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)no1 2328603 YSACFOATMFBXHW-OAQYLSRUSA-N 493.357 5.899 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)N1C(=N2)C(Nc2cccc(F)c2)=Nc2ccccc21 2337420 WCQUPLJOBHKUBB-MUUNZHRXSA-N 498.565 7.115 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1 2340599 JXYALULDBWEDJP-UHFFFAOYSA-N 471.007 5.312 0 40 JKAB CCOc1ccc(-n2c(COc3ccccc3)nnc2SCc2c(Cl)cccc2Cl)cc1 2439833 MQDAAWLVNOWWKH-UHFFFAOYSA-N 486.424 6.844 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 2644267 KORANATTXRGECX-XMMPIXPASA-N 491.587 6.000 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)O[C@H](c1ccccc1)c1ccc(Cl)cc1 2659839 FJTRDVBUNIASBG-DHIUTWEWSA-N 453.991 5.524 0 40 JKAB CN(C(=O)CSc1nc(-c2ccccc2)nc2c1Cc1cc(Cl)ccc1O2)c1ccccc1 2688021 KHBDUWXSIBSWIB-UHFFFAOYSA-N 473.985 6.249 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5Cl)CC4)ncnc32)c1 2714961 KZYRNNAWTSGXCT-UHFFFAOYSA-N 480.015 6.376 0 40 JKAB CCOc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OCc1ccccc1Br 2745138 ABQOWWKZCAFDDX-HMAPJEAMSA-N 492.369 6.080 0 40 JKAB O=C1OC(c2cccc(F)c2)=N/C1=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1 2898900 VPMBXXMBLXXWDL-UDWIEESQSA-N 466.262 5.152 0 40 JKAB O=C(CSc1nc(NCCc2ccccc2)c2ccccc2n1)NCc1ccccc1Cl 2941527 PKGJCPDSPGWRIC-UHFFFAOYSA-N 463.006 5.346 0 40 JKAB O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1cccc(I)c1 3205748 WJZDUQZVSDRMLB-UHFFFAOYSA-N 467.262 5.317 0 40 JKAB O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N(c1ccccc1)c1ccc2ccccc2c1 3217392 MNWAZXFAYZBDPR-UHFFFAOYSA-N 470.594 5.993 0 40 JKAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1ccc(C(=O)c2ccccc2)cc1 3265770 ATRKGRJIALMGBU-UHFFFAOYSA-N 453.567 5.185 0 40 JKAB O=C(/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)Nc1ccccc1-c1ccccc1 3280530 SKNKXNOLJHURBX-KNTRCKAVSA-N 488.996 6.460 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccccc1 3322466 VLLUALQSDCCEFJ-QHCPKHFHSA-N 455.495 5.663 0 40 JKAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)Nc1cccc2ccccc12 3344455 XECCIJKRODCLCE-VWLOTQADSA-N 494.576 5.664 0 40 JKAB Cc1cc(C)c(C(=O)CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)cc1C 3363936 FHLPTIJIMUSLHT-KRWDZBQOSA-N 468.644 5.026 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N(c1ccccc1)c1nc(-c2ccc(F)cc2)cs1 3434757 BXZMFAMVOBYJPD-UHFFFAOYSA-N 466.965 7.125 0 40 JKAB CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Br)c2)s1 3643768 KKUAHMCCUZJWRX-KRWDZBQOSA-N 482.359 5.280 0 40 JKAB O=c1oc2cc(Br)ccc2n1C(c1ccccc1)(c1ccccc1)c1ccccc1 5225914 CRKJYSGULUUTIV-UHFFFAOYSA-N 456.339 6.197 0 40 JKAB biogenic CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC3CCCCC3)cc2c1 6197772 ISDPHCRUPJBWPE-UHFFFAOYSA-N 451.611 5.439 0 40 JKAB COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(Cl)cc1Cl 6239362 HCMMUMCIFMRYNI-SSDVNMTOSA-N 483.376 5.351 0 40 JKAB CCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@@H](C(C)(C)C)C3 8432055 HHTBIBGURABLIM-MRXNPFEDSA-N 456.677 6.499 0 40 JKAB COc1cc(C(=O)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)cc(OC)c1OC 8591133 HUXWBXIEVFBQLD-UHFFFAOYSA-N 450.516 5.255 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OC)c(COc3ccccn3)c2)cc1 8691548 FAYBFUQTMGBOTD-HHHXNRCGSA-N 467.525 5.449 0 40 JKAB C[C@@H](C(=O)O[C@H](C)C(=O)c1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 8722589 PWDYWATWTAKUQG-DTWKUNHWSA-N 489.138 5.099 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1F)c1ccccc1F 8810680 XNDPKJAKCRPKDW-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1 8835189 DMAGUJIRFADKON-UHFFFAOYSA-N 475.570 5.733 0 40 JKAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)ccc3O)nc2c1 8835192 KSFZYCFUVZIVPM-UHFFFAOYSA-N 475.570 5.731 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4cc(Br)ccc4OC)cc3n2)cc1 8900282 VMMPRSCPBMPAMF-KPKJPENVSA-N 491.389 5.714 0 40 JKAB CC1(C)[C@H](N(O)C(=O)NC2CCCCC2)N(C2CCCCC2)C(=O)N1CCC1=CCCCC1 8926379 XCXUQEKTLOKEAI-QHCPKHFHSA-N 460.663 5.785 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nnc2-c2ccc(Cl)cc2)c1 9127100 CLVWGTWAGWVYTK-UHFFFAOYSA-N 490.972 5.202 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3O)n[nH]c2C)cc1 9129618 KZLCLGWJLFHIAK-UHFFFAOYSA-N 455.341 6.652 0 40 JKAB Cc1ccccc1COc1ccc(-c2nc(N)ncc2-c2ccc(Br)cc2)c(O)c1 9186390 MUOCFIYIYSMXIQ-UHFFFAOYSA-N 462.347 5.748 0 40 JKAB biogenic CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(NCc1ccccc1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 9310565 IHRMUTXAWUQZGN-TWZMUPEPSA-N 463.643 7.839 0 40 JKAB O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1ccc(-c2ccccc2)cc1 9366580 LBQMFSBURXGMFK-UHFFFAOYSA-N 472.595 5.139 0 40 JKAB CCOc1cc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CSC3)cc(OCC)c1OCC 9391591 KEGJXNVDBWGFKI-UHFFFAOYSA-N 488.009 5.721 0 40 JKAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1 9409156 HGRGFATUSQUHLJ-LJAQVGFWSA-N 481.596 6.139 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N[C@@]23Oc2ccccc2[C@@H]2CC(c4ccccc4)=NN23)ccc1O 9431867 CHNJTUAOPYQSCD-YXUICCHASA-N 485.565 5.486 0 40 JKAB CCCCCOC(c1ccc(F)cc1)(c1ccc(F)cc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 9434629 PCOBHYKLKBAJCY-HSZRJFAPSA-N 470.516 5.354 0 40 JKAB CC[S@@](=O)c1ccccc1C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 9515507 WYSGEOIRGMLRKA-XIFFEERXSA-N 478.017 5.592 0 40 JKAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2c(-c3nnc(C)o3)cc3ccccc32)cc1 9573844 RHLPWHZPVGNILP-HSZRJFAPSA-N 497.580 5.448 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc(F)c(F)c(F)c2F)c1 9580913 PYKCLGMONWFYNJ-UHFFFAOYSA-N 486.874 5.364 0 40 JKAB Cc1ccc(-c2nnc([C@@H](C)Sc3nnc(Cc4cccs4)n3C3CCCCC3)o2)cc1 9582873 RJVLXGACUYUMSJ-QGZVFWFLSA-N 465.648 6.647 0 40 JKAB Cc1cc(C)c(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)c(C)c1 9632693 DGHDGBCWFQLYCZ-UHFFFAOYSA-N 460.361 5.267 0 40 JKAB COc1ccc2c(c1)c(CC(=O)Nc1cccc(NC(C)=O)c1)c(C)n2C(=O)c1ccc(Cl)cc1 9663888 TXRJBHHEXSLDMC-UHFFFAOYSA-N 489.959 5.440 0 40 JKAB CCC(=O)N(c1nnc(S[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)s1)C1CC1 9671643 JJODDEPOEAUUSM-OAQYLSRUSA-N 466.632 5.532 0 40 JKAB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9712241 JSKAJPMVOCRRHS-SNVBAGLBSA-N 472.945 6.133 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(oc3ccccc32)c1=O 9749595 HOQMHRMXFNYRCP-UHFFFAOYSA-N 459.930 5.466 0 40 JKAB Cc1ccc(CN2C(=O)[C@@](O)([C@@H](C)C(=O)c3ccc(Cl)cc3)c3cc(Br)ccc32)cc1 9948509 GEQTUAWKQBONJA-IVCQMTBJSA-N 498.804 5.664 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCN(c3ccc(F)cc3)CC2)cc1C 9969464 NVWHLJIZSPJJKZ-UHFFFAOYSA-N 475.589 5.150 0 40 JKAB CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3n2)cc1 9969899 TZPCXAITSSEMJD-UHFFFAOYSA-N 469.570 5.636 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc2cccnc2n(Cc2ccccc2F)c1=O 10188157 KLLNBGDHFPIKJB-UHFFFAOYSA-N 465.484 5.629 0 40 JKAB Cc1ccccc1COc1ccc2c(C)c(CCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c(=O)oc2c1 11867157 IWVZTIPMCCRSSO-YUDQIZAISA-N 489.612 5.075 0 40 JKAB biogenic COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CCOc2cccc(C)c2C)CC1=O 12062069 DFPNMGRJJWBFQE-FQEVSTJZSA-N 490.003 5.915 0 40 JKAB COc1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)cc1 12274506 AQVCYXGQUJXUFE-UHFFFAOYSA-N 459.893 5.298 0 40 JKAB CCOc1ccc(CCNC(=O)CSc2nnc(Nc3cccc(C)c3C)s2)cc1OCC 12564744 QMIDBVWPVSZUFN-UHFFFAOYSA-N 486.663 5.147 0 40 JKAB Cc1ccc(C)c(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)c2ccc(Cl)cc2)c1 12600199 CVNAGMGZXBGRQL-UHFFFAOYSA-N 467.421 7.438 0 40 JKAB Cc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3-c2ccccc2)cc1Cl 12623402 GWAXQRFYHQVHLY-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB Cc1cc(/C=C/C(=O)N(C)[C@H](c2ccc(Cl)cc2)c2nccn2C)c(C)n1-c1ccnn1C(C)C 12629007 YWPZHYALLIMAII-CJVCNUQRSA-N 491.039 5.520 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1 12639734 MIRIZBSPGYGERF-UHFFFAOYSA-N 456.402 5.695 0 40 JKAB COc1cc(/C=C/C(=O)OCc2cn(-c3ccccc3)nc2-c2ccccc2)cc(OC)c1OC 12645301 WHAXEOLGQXFJTO-CCEZHUSRSA-N 470.525 5.322 0 40 JKAB CCCCCC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 12653535 ZPYPZEQRDUNLER-AYHHEBPISA-N 484.677 6.498 0 40 JKAB biogenic CS(=O)(=O)c1cccc(C(=O)N(CCc2ccccc2)c2nc(-c3ccccc3)cs2)c1 12747972 AHFKKEBFOGXPTG-UHFFFAOYSA-N 462.596 5.103 0 40 JKAB CCN(CC)CCCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)nc2ccccc2c1=O 12774187 IZLGGPTVJQQJTJ-INIZCTEOSA-N 491.032 5.040 0 40 JKAB CN(Cc1ccccc1Br)C(=O)CSc1nnc(-c2ccccc2Br)o1 12817875 JAKXLOHIDPHHLW-UHFFFAOYSA-N 497.212 5.012 0 40 JKAB COc1ccc(N(Cc2csc(-c3ccc(OC)c(OC)c3)n2)S(=O)(=O)c2ccccc2)cc1 12902114 USXRHTSRERKRMM-UHFFFAOYSA-N 496.610 5.231 0 40 JKAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2cccs2)c1 13075628 LNYFAJHTEDRGFT-FQEVSTJZSA-N 461.008 5.204 0 40 JKAB O=C(c1cc(Cl)ccn1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 13108613 UPLALDOKHASHTB-MRXNPFEDSA-N 478.799 5.447 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2Cl)C(=O)c2ccccn2)c1 13502244 JTTPGRIKLVXEBR-SANMLTNESA-N 492.019 5.576 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SC(C)C)nc(SCc4ccc(OC)cc4)c23)CO1 13554466 QRSLEUGGOQMLMI-QHCPKHFHSA-N 460.690 6.734 0 40 JKAB Cc1sc(NC(=O)c2cccnc2)nc1-c1ccc2c(c1)CCN2C(=O)c1cccc(F)c1 13564921 RWGJGNMNTFQSPF-UHFFFAOYSA-N 458.518 5.108 0 40 JKAB C[C@H](Sc1nnc(-c2cccs2)c(-c2cccs2)n1)C(=O)c1ccc(N2CCCC2=O)cc1 13566473 SMHJTWINLBOBSV-HNNXBMFYSA-N 492.651 5.819 0 40 JKAB COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccccc2Br)cc1 13748535 WIZZRAPMACQDED-UHFFFAOYSA-N 477.358 5.455 0 40 JKAB COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@@H](c1ccccc1)N2 13778908 KBTPYVWJFZDQGY-JKLYREDQSA-N 469.520 5.224 0 40 JKAB CCN(CC)C(=O)[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1 14109823 LFWAYFOZSVUXKZ-QFIPXVFZSA-N 482.005 5.393 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1 14275428 WQYHZQSQIWGMJL-UHFFFAOYSA-N 479.005 6.045 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 14404849 NFCKPFVYNNUYQE-UHFFFAOYSA-N 450.498 5.740 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Oc1ccccc1-c1ccccc1)c1cccc2ccccc12 15231414 WEJINFVPDRUHLT-UHFFFAOYSA-N 483.489 8.570 0 40 JKAB COc1ccc2c(c1)O[C@]1(c3ccc(OC)cc3O[C@@H](C)C(=O)O)CCCC[C@H]1C21CCCCC1 15307257 XGAICFLKIPNUFE-SGLFEJPPSA-N 480.601 6.236 0 40 JKAB Cc1ccc(SCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc1 15881857 RLRNHFZTXHREAG-UHFFFAOYSA-N 465.669 6.052 0 40 JKAB ClC(c1ccccc1)(c1ccccc1)c1nnc(C(Cl)(c2ccccc2)c2ccccc2)o1 16477663 LDWRYRYIXBWXKK-UHFFFAOYSA-N 471.387 7.131 0 40 JKAB CCOc1cc(CNC(C)(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl 16688534 GEIWZVARNQJHSF-UHFFFAOYSA-N 461.227 6.622 0 40 JKAB CCOc1cc(CNCc2cccs2)cc(Br)c1OCc1ccccc1F 16688737 YOAQHRKTRWFOIQ-UHFFFAOYSA-N 450.373 5.917 0 40 JKAB Cc1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)c2c1 16749844 DIRQFOBQNUHDMW-UHFFFAOYSA-N 458.583 5.445 0 40 JKAB COc1ccc(NC(=O)CN(Cc2ccco2)C(=O)C[C@@H]2[C@H](c3c(C)[nH]c4ccccc34)C2(C)C)cc1 16949598 VVBTTXWTXRKHHY-FUFSCUOVSA-N 499.611 5.875 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3)c(=O)[nH]2)cc1Cl 17120621 BOWYUAGCZKMLMR-UHFFFAOYSA-N 475.020 5.197 0 40 JKAB COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3cccc(C)c3)c3ccccc3S2)cc1OC 17123169 MLYCRHXUAWCVDT-DEOSSOPVSA-N 462.571 5.221 0 40 JKAB O=C1C[C@@H](c2ccc(Br)cc2)N[C@H](c2ccc(Br)cc2)[C@@H]1c1ccccc1 19201778 GWXVHIWWZSJFAP-MDNUFGMLSA-N 485.219 6.340 0 40 JKAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1cc(Br)ccc1Cl 20152018 HJEBSXRGLDRIJH-UHFFFAOYSA-N 479.783 5.290 0 40 JKAB Cc1csc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2Cc2ccccc2)n1 20193765 DIKWZQCMUATCOG-UHFFFAOYSA-N 461.572 5.235 0 40 JKAB COc1ccc(CCN2COc3c(Cl)cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)cc1 20412275 DONPTPKYRPHYHX-UHFFFAOYSA-N 475.972 5.749 0 40 JKAB CCOc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc(C)cc4)cs3)c3ccccn23)cc1 20441978 PEMLQDVRIQDJJP-UHFFFAOYSA-N 453.567 6.250 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c1 20528689 MHUOUKACMQQGTE-XUUSCSPLSA-N 483.612 5.478 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl 21005583 LMZROWGBPSWERX-QHCPKHFHSA-N 464.352 6.332 0 40 JKAB COc1cccc(-c2nc3cc(NC(=O)c4cc(Br)ccc4Cl)ccc3o2)c1 21579074 NQRREIPLLYNQCU-UHFFFAOYSA-N 457.711 6.172 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2ccc(Cl)cc2C)cc1 22277462 OLUNMLZYMBQIJH-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22278207 VKBAFHPGNIFLSQ-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc(C4CCCCC4)cc3)c2)cc1 22742187 IXLZRVAFXPBVNF-UHFFFAOYSA-N 484.640 7.302 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1 22755730 WJRGXHCYKQXPND-IBGZPJMESA-N 496.007 5.426 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)c3cc(I)ccc3Cl)cc2s1 22821194 HAXVKZROCYUXLC-UHFFFAOYSA-N 499.761 5.545 0 40 JKAB Cc1ccc(C)c(NC(=S)N[C@@H](C)[C@H](c2cccs2)N2CCN(c3ccccc3F)CC2)c1 23182422 DBKTWQBLMJHZQA-NBGIEHNGSA-N 482.694 5.742 0 40 JKAB COc1ccc(-n2c(SC[C@H](O)c3ccc(F)cc3)nnc2-c2ccccc2)cc1Cl 25044205 PTKKTSPJJFGEIB-FQEVSTJZSA-N 455.942 5.561 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(OC(C)C)cc2)cc1C(=O)N1CCCCCC1 26120639 PRJSYOWPINOUFR-UHFFFAOYSA-N 462.637 5.013 0 40 JKAB CCOC(=O)c1ccc(N[C@@H](c2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 26770778 UUDJMUDKUFJFQT-SANMLTNESA-N 484.621 6.995 0 40 JKAB Clc1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2CCc2ccccc2)cc1 27525657 IVZVSNUOFVMIHV-VYIQYICTSA-N 459.829 7.652 0 40 JKAB CCc1c(C)sc2c1c1nc(-c3ccncc3)nn1c(=O)n2Cc1c(Cl)cccc1Cl 31820967 GAUDYQNFCVDXBO-UHFFFAOYSA-N 470.385 5.394 0 40 JKAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCCCC2)cc1 32622394 OBPPIGAQHORPJB-QFIPXVFZSA-N 484.394 5.070 0 40 JKAB CCOc1ccc(NC(=O)Nc2ccc3nc(-c4ccc(C)cc4)cc(N4CCOCC4)c3c2)cc1 33292776 XOUNYZXKAIIUGE-UHFFFAOYSA-N 482.584 6.090 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2s1)NCc1ccco1 33320712 VSHKQZOQVMXPJK-UHFFFAOYSA-N 474.514 5.220 0 40 JKAB Fc1ccc(COc2c(Cl)cc(C(=S)N3CCN(Cc4ccccc4)CC3)cc2Cl)cc1 33654564 JEAZHFDMSDQKGC-UHFFFAOYSA-N 489.443 6.205 0 40 JKAB O=C(Nc1ccc(-n2cccn2)cc1)c1ccc(COc2ccc(Br)cc2Cl)cc1 36612014 FODRCALUKZHKTF-UHFFFAOYSA-N 482.765 6.120 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4ccn(Cc5cccc(C)c5)n4)c23)cc1 36619488 YUOFSVJEDMOIAQ-UHFFFAOYSA-N 479.540 5.581 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)c2ccccc2)cc1 38757156 WARXKFFHJBGNLB-MHZLTWQESA-N 470.594 5.624 0 40 JKAB O=C1N/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)N1Cc1ccccc1F 39556206 RJJNRUJKSFDQSZ-JVWAILMASA-N 475.523 6.075 0 40 JKAB COc1ccc(CCC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(C)cc4)c3)cc2)cc1 49421969 IUGJAMQLKYBAFX-UHFFFAOYSA-N 468.557 5.072 0 40 JKAB COC(=O)CN1[C@@H](c2ccccc2F)Nc2ccc(Br)cc2[C@H]1c1ccccc1 49590419 CMQRMWRIVMLJJV-PKTZIBPZSA-N 455.327 5.277 0 40 JKAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)c3)nn12 57316603 FTIYYKQWLNAJKS-UHFFFAOYSA-N 493.017 5.349 0 40 JKAB CCN(CCCNC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(C)C)c1ccccc1 58734108 NZOOXEIBLKWLQY-UHFFFAOYSA-N 459.516 5.056 0 40 JKAB CSc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1 59678026 ITRGRYDDUQIEBV-OCEWKHMESA-N 484.621 5.180 0 40 JKAB O=C(NCCc1ccccc1)c1nc2n(c1Cl)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 85427962 IDQNNRYBPCFIIU-UKRRQHHQSA-N 454.905 5.231 0 40 JKAB COc1ccc(CNC(=O)C[C@H](c2ccc(OC)cc2OC)c2c[nH]c3cccc(OC)c23)cc1 85878987 MMAFKOODBSGEFO-JOCHJYFZSA-N 474.557 5.041 0 40 JKAB biogenic COCc1nc(N2CCCC[C@@H]2c2nnc3n2CCCC3)c2c(-c3ccccc3)csc2n1 95393717 OUYBSVPNDUUNPA-LJQANCHMSA-N 460.607 5.164 0 40 JKAB CCC(=O)N1N=C(c2ccsc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1cccc(OC)c1 95939608 HCQVLYBBVPBARO-XMMPIXPASA-N 456.571 5.697 0 40 JKAB CCc1ccc(-n2cc(-c3nc(-c4ccc(F)c(Br)c4)no3)c3ccccc3c2=O)cc1 96324369 FKNLYWGVWSDNQV-UHFFFAOYSA-N 490.332 6.172 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1 103496373 LPQGYJKYATYEGO-KSEOMHKRSA-N 492.497 6.031 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)[C@H]1C[C@H]2CC[C@H]1C2 108940493 QCVLMKQVOWKXFW-LMOYCYGVSA-N 472.558 5.213 0 40 JKAB C[C@@]1([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](OC(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@@]32C)CCC(=O)O1 118921840 RVZSDYIRDJLCRT-GQLKTAOISA-N 476.657 6.887 0 40 JKAB Cc1cccc(N2C(=O)c3ccc(C(=O)N4[C@@H](c5ccccc5)[C@@H]4C(=O)c4ccccc4)cc3C2=O)c1 138658474 DQQUGMCUARJVBK-PGPVDPFKSA-N 486.527 5.244 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C(=O)N1Cc1ccccc1Cl 214136549 RMSBOMPCHYHEAK-YBFXNURJSA-N 463.864 6.855 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1Cc1ccc(Br)cc1 214954141 NMZILKKCCWQJGP-LPYMAVHISA-N 498.373 6.404 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222619184 LAFVGBANBDJLDH-WZONZLPQSA-N 495.516 5.991 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 223021481 QAJRETWWDOJRRP-INIZCTEOSA-N 451.394 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl 223200136 MDXIDPMNFYVVKY-GJZGRUSLSA-N 483.809 5.116 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 223266348 LDYBBTNEIUVXHF-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 223368706 XLSUWRUEOBGTRA-FQEVSTJZSA-N 453.435 5.088 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1 223400698 PRKPLSCTQUIGBD-ZEQRLZLVSA-N 455.539 5.213 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1Br 223714535 YISHSJOWZKSRNG-MRXNPFEDSA-N 495.845 5.158 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223739281 DYXFILHSYYYDSK-AREMUKBSSA-N 499.655 5.612 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223773421 KRZGEPBPYWZEKR-CLJLJLNGSA-N 454.599 5.675 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1 223891879 AJRJFMSRWURATQ-FTJBHMTQSA-N 486.666 6.377 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223939827 PCFYMRALHBJJDO-GOSISDBHSA-N 461.433 5.629 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)C 224196201 LWLJVWAJNVBQOJ-VWLOTQADSA-N 450.623 5.363 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)Cc1c(Cl)cccc1Cl 224197810 UXUAQMMLOWEIFF-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 224368123 FSAFTVSGTNUDHY-HSZRJFAPSA-N 477.045 5.579 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 224380981 YUSYYNHXOYWRRI-FTJBHMTQSA-N 483.593 6.340 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 224404595 JWGWPQOZDVEBFX-QHCPKHFHSA-N 460.590 5.064 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 224426431 PMVQBIXNRUQVSE-JOCHJYFZSA-N 473.400 5.469 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 224480014 GILXJOZDOHDTNC-OAQYLSRUSA-N 467.462 5.728 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1COc1cccc2ccccc12 224632009 BNUQGJVXRKSSFM-UHFFFAOYSA-N 465.471 7.089 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224706339 HQHXIWJAGRBQCS-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 224765888 WJSQYQUYZVAFGT-MUUNZHRXSA-N 454.614 5.318 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224836647 FCRVUXAHDZLKES-NRFANRHFSA-N 466.641 5.922 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 224839814 DZDCLROEADYYAF-FQEVSTJZSA-N 462.565 5.224 0 40 JKAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccccc1 224858032 BDQDWSYDZCEKHS-UHFFFAOYSA-N 498.910 5.381 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Cl 224880244 CXLCNPQBDBVARY-ZDUSSCGKSA-N 492.230 5.623 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3)o2)N1CCCNc1ccccc1 225054971 RMNMIDKBVCKQMZ-IZZNHLLZSA-N 489.044 6.470 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 225068538 JEMDFIYAFDHTAV-VWLOTQADSA-N 487.109 6.138 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225132399 PXSQPERVVLODEH-MUUNZHRXSA-N 472.629 5.019 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 225201691 NOQVYVLFVNRCDP-IBGZPJMESA-N 471.022 5.284 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1C 225263020 FMGUKLSXDHTODZ-HKBQPEDESA-N 496.695 6.243 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc2O1 225375456 IHFAWBOSFVLHAH-XMMPIXPASA-N 496.604 5.220 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(Cl)c1 225398686 IDAIDBZVBLEVTO-AREMUKBSSA-N 497.466 6.092 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225549986 XLPVPSRHFMLUDG-NRFANRHFSA-N 463.021 5.804 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225577962 QBMVYAFQPGYGOW-UHFFFAOYSA-N 452.957 5.909 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225613805 YTHQCISZDCJGIT-VWLOTQADSA-N 479.020 5.030 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1 253500469 PXTTYGXMJMLZJK-ILBGXUMGSA-N 478.641 5.181 0 40 JKAB CCc1nccn1CCCOc1cccc(CN2CCC[C@](COc3ccc(C)cc3)(OC)CC2)c1 257273272 NFXMXMFRAGKFCQ-PMERELPUSA-N 491.676 5.673 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@H](c2nn(C(=O)OC(C)(C)C)cc2-c2cccc(C=O)c2)C1 257280913 OMXOTQWOYPGHEH-IBGZPJMESA-N 455.555 5.260 0 40 JKAB COc1cc(CCc2nc(N3CCC[C@@H]3c3ccc(Br)cc3)ncc2C(=O)O)ccc1C 257311475 UJQCPORPAPJKKL-JOCHJYFZSA-N 496.405 5.381 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(I)c1OC 408553620 AZFKLKDTORVBPR-SFHVURJKSA-N 489.762 5.131 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1NC(=O)c1cccc(Cl)c1 408555188 FFBDWXHWCDWPNE-UHFFFAOYSA-N 499.803 6.099 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 408576905 YTCOHHYMAOKBGP-NTCAYCPXSA-N 499.979 6.935 0 40 JKAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 408615669 BXIOKHFVTYMUFI-UHFFFAOYSA-N 493.629 5.147 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc(F)c(Cl)c3)S(C)(=O)=O)ccc21 408619369 LXCYZFBTSOOSIY-UHFFFAOYSA-N 473.957 5.012 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cccn3-c3ccc(Cl)cc3)C(=O)O)n[nH]2)c1 408633621 OFFMLLUOHGSRLF-NDENLUEZSA-N 482.949 5.151 0 40 JKAB COc1cc(NC(=O)c2cc3c(N4CCCCC4)nc(SC)nc3s2)c(OC)cc1Cl 408635714 HSDIQYLEVZMARK-UHFFFAOYSA-N 479.027 5.326 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Br)cc4)C3)cc2)cc1 408638648 CXTHMHXHLZGYFQ-QGZVFWFLSA-N 465.347 5.541 0 40 JKAB COc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccc(C)c(C)c2)cc1 408672768 WSWMAKPVVNYEDL-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1 408681838 UJXBRCLWXAVMLQ-KRWDZBQOSA-N 458.967 5.164 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nc1-c1ccc(F)cc1 408695012 NZILRXRNVZPJKN-UHFFFAOYSA-N 498.945 7.080 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc4ccccc4c3)nn2-c2ccc(C)c(Cl)c2)cc1 408699122 UZBMXQPBZVLSJM-UHFFFAOYSA-N 452.945 6.610 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)ccc1OCc1ccccc1 408810410 MCZYAPVQXFJERZ-UHFFFAOYSA-N 475.590 5.744 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N1c1ccccc1 408816640 LYEKYMKMGYZNSI-WQRHYEAKSA-N 460.736 6.603 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/C(=O)N(c2ccc(Cl)cc2)C(=S)N1CC(=O)OC 409058472 OXRUPCDUHGJMBW-STZFKDTASA-N 480.973 5.040 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(Cc3c(F)cccc3Cl)c12 409127683 FMIUWCIUBGVVOV-OYKKKHCWSA-N 490.987 7.285 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 409135928 WOPCZEFDTVWCFV-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccc(C)cc2)cc1 409146238 RTUDOYHGGMIJTO-UHFFFAOYSA-N 468.644 5.476 0 40 JKAB Cn1c(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)s/c1=N\C(=O)c1cccs1 409200324 KUAOSFJXMMHJMO-DQSJHHFOSA-N 452.604 6.890 0 40 JKAB O=C1S/C(=C/c2cc(Cl)cc(I)c2O)C(=O)N1c1cccc(Cl)c1 409207791 AAPBSVHVYUMGCN-WLRTZDKTSA-N 492.121 5.545 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)N1CCc1ccccc1 409209220 HVCFRMRQZQVWDG-DIBXZPPDSA-N 465.574 6.698 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1 409235570 CHXNJMDRTLOHRE-INIZCTEOSA-N 477.413 5.604 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 409411180 FEFIJAMTAWPPIT-UHFFFAOYSA-N 458.967 5.327 0 40 JKAB C[C@]1(Cc2cccc(Cl)c2)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1 585267684 UPPJATOFKKCDJI-HHHXNRCGSA-N 481.951 5.533 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc(Br)c2)n2nc(-c3cccs3)nc2N1 645564 HEWDUNMXJWFEJY-LJQANCHMSA-N 493.390 5.092 0 40 JKAB O=C(Nc1cc2c(cc1C(=O)c1ccccc1Br)OCCO2)c1cccc(Cl)c1 720043 SVLRDRUAQSYMEE-UHFFFAOYSA-N 472.722 5.357 0 40 JKAB CCc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 902493 AENNCZOYSORWCF-RUZDIDTESA-N 460.553 5.015 0 40 JKAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 923306 VMQUQLZUVRESLD-UHFFFAOYSA-N 490.625 5.161 0 40 JKAB COc1cccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2CCc2ccccc2)c1 929052 ASQGEICZEOCTOM-UHFFFAOYSA-N 498.608 5.242 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cccc3c(S(=O)(=O)Nc4ccc(C)cc4C)cccc23)c(C)c1 1089978 NDEGOUYHGVZVLT-UHFFFAOYSA-N 494.638 5.675 0 40 JKAB CC(=O)Nc1cc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)ccc1C 1222355 CZGNYDZSTMQSHS-UHFFFAOYSA-N 469.570 5.203 0 40 JKAB COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2ccc(OC)cc2)N2CCOCC2)cc1 1236160 RDBNVFCHHIBECT-DEOSSOPVSA-N 466.603 5.056 0 40 JKAB CCOc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1 1365998 MOUAKRUPWJNUNS-FQEVSTJZSA-N 468.541 5.541 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 1371315 AUZSCDHVLDGKIR-UHFFFAOYSA-N 463.940 6.172 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc2c3c4c(sc3nc(C(C)C)n12)CCCC4 1376500 UUWZAZPIZKMCEH-UHFFFAOYSA-N 481.647 5.389 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4)c3)nc2c1 1849218 ZQSSZBMRZGSVMM-OAHLLOKOSA-N 463.990 6.789 0 40 JKAB CCCCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1OC 1904256 FEXLLYMVPBKNGJ-RIYZIHGNSA-N 452.576 6.048 0 40 JKAB CCOc1cc(C(=O)Oc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc(OCC)c1OCC 2061946 NJMURDWSGNOFIZ-UHFFFAOYSA-N 477.582 6.687 0 40 JKAB COc1ccc(CNC(=O)c2cc3c([nH]c4ccccc43)c(-c3cccc(Br)c3)n2)cc1 2120462 NUKUVHVSSDXCQK-UHFFFAOYSA-N 486.369 6.084 0 40 JKAB biogenic CCOc1cccc([C@H]2Nc3ccc(C)cc3[C@H](OC(C)=O)C2(C)C)c1OCc1ccccc1Cl 2138643 PYOFFVNQBIRJEJ-IZLXSDGUSA-N 494.031 7.423 0 40 JKAB CCOc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nc3sc(C)c(C)c3c2=O)cc1 2143106 RORDRDIUPPGIKR-UHFFFAOYSA-N 491.465 7.062 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 2216491 HVUZZCCEMCUGQS-UHFFFAOYSA-N 473.360 6.111 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccccc4Cl)Oc4ccccc43)[C@@H](c3ccc(C)cc3)N2N1 2257851 ICUMCMQADBTJIS-RPWUZVMVSA-N 473.001 6.143 0 40 JKAB Brc1ccc(-c2nnc3cc(-c4ccccc4)c4cc(Br)ccc4n23)cc1 2278586 JDQLKHXPFXQCFG-UHFFFAOYSA-N 479.175 6.742 0 40 JKAB COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)/C=C/c1ccc(OC)c(OC)c1 2316654 KDMIOZUEXORFAO-XYOKQWHBSA-N 496.610 5.054 0 40 JKAB O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)c1ccccc1 2389797 GQRZIYGFRVKFSB-MUUNZHRXSA-N 477.560 6.201 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)cc3n2)cc1 2406187 BGEMOQOXDGTKOP-UHFFFAOYSA-N 488.503 5.455 0 40 JKAB Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 2448533 IWCSYQIFBQATSG-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(OCC(C)C)cc3)c2C(=O)OC)C1 2752779 VEJSDGIUJHYQMS-GOSISDBHSA-N 457.636 6.363 0 40 JKAB Cc1cc(=O)oc2cc(NC(=O)CSc3nccc(-c4cc(Cl)cc(Cl)c4)n3)ccc12 2809263 UBUDUCQATQLXDC-UHFFFAOYSA-N 472.353 5.596 0 40 JKAB biogenic COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(-c2ccccc2)cc1 2889725 PFVLKTCTZLZAJE-UHFFFAOYSA-N 492.394 6.884 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3011124 YWWOHAXKFBPZFU-KSSFIOAISA-N 498.383 5.543 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)cc4)c3N2)cc1OC 3012573 IMRBYQOCPFRLFD-PXNSSMCTSA-N 460.456 5.121 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4cc(Cl)ccc4Cl)cc3)sc2c1 3235500 UYWGQKFPUVTWHM-UHFFFAOYSA-N 459.423 7.309 0 40 JKAB Cc1ccc(Nc2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)s2)cc1C 3290483 JDEDDCKMMZJTJG-UHFFFAOYSA-N 455.634 5.368 0 40 JKAB O=C(/C=C/c1ccc2c(c1)OCO2)OCc1cc(Br)cc2c1O[C@@H](c1ccccc1)OC2 3325393 XOOKDGDNHFGMBY-PMDNVAFQSA-N 495.325 5.542 0 40 JKAB O=c1[nH]c(CSc2nnc(-c3cccs3)n2-c2ccccc2)nc2scc(-c3ccccc3)c12 3399391 XRFFKDXJHRVMAL-UHFFFAOYSA-N 499.646 6.253 0 40 JKAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)c1C 3401712 ZQNCOAKLYIFBBC-UHFFFAOYSA-N 497.551 5.162 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)NCCC1=CCCCC1 3420144 MDXDYHFGZINIQE-KRWDZBQOSA-N 468.026 5.470 0 40 JKAB CC(=O)O[C@@H]1C[C@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@]32C)[C@@H]2C1=CO[C@@H]2OC(C)=O 5553620 VYIQDOVNWPEWRJ-ZZBVRMDASA-N 488.665 5.377 0 40 JKAB biogenic CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 6089974 TYBVPGWIJLVEGW-UHFFFAOYSA-N 471.626 5.943 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1OC 8431616 RXONEUKDSPVMHK-RDPSFJRHSA-N 465.347 5.709 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)cc1 8612244 DABOTDXQXJCXJD-UHFFFAOYSA-N 488.883 5.706 0 40 JKAB CC(C)=C[C@H]1[C@@H](C(=O)N(Cc2ccco2)[C@@H](C(=O)Nc2c(C)cccc2C)c2ccccc2)C1(C)C 8712212 CJMSQKBBXOLEDE-UNCTUWKVSA-N 484.640 6.843 0 40 JKAB CSc1ccccc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 8782760 ORNKUUZTPVNUIL-UHFFFAOYSA-N 461.008 5.280 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 8831869 WCXUZVRLPWSLPG-UHFFFAOYSA-N 459.977 6.949 0 40 JKAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4cc(OC)ccc4Cl)C3)nc3ccccc32)cc1 8915831 QDJHABATHUQJHQ-SFHVURJKSA-N 491.975 5.306 0 40 JKAB CCCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1 8923488 RMIBWFBIOVEOFF-SANMLTNESA-N 468.380 5.953 0 40 JKAB COc1cc(CN2C(=O)N(c3ccccc3)[C@H](N(O)C(=O)Nc3ccccc3)C2(C)C)cc(OC)c1 8926055 BNPCXNOODBZSFG-XMMPIXPASA-N 490.560 5.174 0 40 JKAB COc1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2cccc3ccccc23)cc1OC 9129356 YHYDTKKXRRGUOL-UHFFFAOYSA-N 467.546 6.351 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccc(Br)cc4)cc3O)n[nH]c2C)cc1 9130113 SZFGAEVDODGJOO-UHFFFAOYSA-N 465.347 6.108 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(C)cc2)cc1OC 9158138 JBZHSSLFMBRQES-AREMUKBSSA-N 469.537 5.215 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OCCC(C)C)c2)cc1 9215766 KAMOHGQYPXBVIV-NDEPHWFRSA-N 497.591 6.014 0 40 JKAB Cc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc(Oc4ccccc4)cc3)nc2c1C 9273573 HJPBHJAKLUZGOR-UHFFFAOYSA-N 465.578 6.947 0 40 JKAB Cc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2ccc(C)cc2C)cc1 9295389 LWNOXDGNRHJIRK-LOSJGSFVSA-N 485.613 5.180 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2Cc2ccco2)c1 9307207 VQEHPPJBRILTOD-UHFFFAOYSA-N 473.385 5.932 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)c(F)c3)n2-c2ccc(Cl)cc2)c1 9309415 MJSPZAZGUKIYGF-UHFFFAOYSA-N 482.968 5.775 0 40 JKAB COc1ccc([C@@H](O)[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)cc1 9310481 IEEDKELFULDVCX-PLWNMGPBSA-N 459.567 5.833 0 40 JKAB COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@H]3c2ccccc2)cc1OC 9345310 XMRFZMJXGOJPEQ-FTJBHMTQSA-N 498.608 5.886 0 40 JKAB CCSc1cccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)c1 9347197 VTOTVCZTCPVNOH-UHFFFAOYSA-N 450.654 7.268 0 40 JKAB Cc1cccc(Cn2cc(SCC(=O)Nc3ccccc3C(F)(F)F)c3ccccc32)c1 9391730 AOSSTNLNEMZQPS-UHFFFAOYSA-N 454.517 6.748 0 40 JKAB CC(=O)Nc1cc(-c2csc(C)n2)ccc1OCC(=O)Nc1ccc(N2CCCCC2)cc1 9417028 XKUOOMYWFKUWNX-UHFFFAOYSA-N 464.591 5.085 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1cccc(C)c1)cn2Cc1ccccc1 9435610 URWYKNLGAQVMHK-UHFFFAOYSA-N 478.589 5.176 0 40 JKAB Cc1nnc(SCC(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)n1C1CCCCC1 9499349 WXIRSVVDPVNVHY-DEOSSOPVSA-N 475.058 5.334 0 40 JKAB Cn1c(NC(=O)c2ccccc2Cl)c(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc21 9581078 PKSKKOPNYKLCHD-UHFFFAOYSA-N 456.851 6.130 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9647671 LPOZMALOIMUHJV-UHFFFAOYSA-N 487.560 5.267 0 40 JKAB O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCC3)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1 9712389 SLKZTAPKTYUUJH-ZIAGYGMSSA-N 465.600 5.100 0 40 JKAB O=C(CN1CCC(c2nc3ccccc3[nH]2)CC1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 9713613 AXNJUWXMPSHJEM-XMMPIXPASA-N 487.604 5.321 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc2c(oc3ccccc32)c1=O 9751690 INEAYTODDAYKDF-UHFFFAOYSA-N 485.565 6.076 0 40 JKAB Cc1c(CSc2nnc(COc3ccccc3Cl)n2C2CC2)noc1-c1ccc(F)cc1 9873319 QLPVFIYPPCXUQC-UHFFFAOYSA-N 470.957 6.240 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1 10314466 PCVDXZKONHPJAB-UHFFFAOYSA-N 480.586 5.313 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(C(C)C)cc2)cc1 12193960 HWFOQFCNLHAWOX-AOYPEHQESA-N 451.397 7.668 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 12324532 LHQSDHNQLQDARQ-MUUNZHRXSA-N 483.999 6.039 0 40 JKAB C[C@@H](O)c1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)c1 12383751 VBVSMZMCPRYGGR-QHLBDZCJSA-N 464.875 5.502 0 40 JKAB Cc1ccc(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 12483078 JDRKJZSNCMRCBK-SANMLTNESA-N 464.606 5.962 0 40 JKAB CCCCCCc1ccc(NC(=S)N[C@@H](NC(=O)N(C)C)C(Cl)(Cl)Cl)cc1 12546762 URQUCRKJNMEMAR-HNNXBMFYSA-N 453.867 5.063 0 40 JKAB O=C(CC[C@H]1Cc2ccccc2NC1=O)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 12548185 YOJOEOZZUNYSNE-YADARESESA-N 492.501 5.379 0 40 JKAB COc1ccccc1NC(=O)c1ccc(N[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1 12554857 GPJAPDFNZKZXIE-OAQYLSRUSA-N 479.580 5.654 0 40 JKAB CC(=O)Nc1cccc(N[C@H](C)C(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c1 12557967 JABAESBYBVDUIN-IVZQSRNASA-N 450.926 5.070 0 40 JKAB CCN(CC)c1ccc(-c2nnc(S[C@@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)o2)cc1 12558536 OBVVWDWOOXAFLW-OAQYLSRUSA-N 499.036 5.550 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 12599867 ZFQAOMAQGURLNJ-COKJOHSESA-N 480.004 6.716 0 40 JKAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3ccc(-c4cn5c(n4)CCC5)cc3)c2C)cc1 12628562 UHTYXZODGBUQTA-CCEZHUSRSA-N 451.574 5.318 0 40 JKAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1Cc1ccccc1 12800482 JFMPTGLPGDVRCS-PMACEKPBSA-N 471.630 6.021 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CN(C)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 12800524 WPWWMOHCDBGTLX-UHFFFAOYSA-N 455.587 5.086 0 40 JKAB CC[C@@H](C)c1ccc2nc(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)sc2c1 13014575 AWULPTHIEBCSRR-OAQYLSRUSA-N 481.665 7.847 0 40 JKAB CCOc1c(Cl)cc(/C=C/C(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1OC 13095387 LFHMVZPBSHUFQI-YIXHJXPBSA-N 454.881 5.736 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)cc1OC 13097596 QJHPLVXMLQIDDT-UHFFFAOYSA-N 481.021 5.830 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccccc1-c1nc2ccccc2s1 13134550 UWDIPNSUYIWZAE-FMQUCBEESA-N 498.611 7.468 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494951 WWOIBGVCTZVNCS-RUZDIDTESA-N 488.611 5.621 0 40 JKAB CC1(C)Cc2c(sc3c2c2nc(Cc4ccccc4)nn2c(=O)n3Cc2ccccc2Cl)CO1 13727206 PHBDPPKTOZDDCB-UHFFFAOYSA-N 491.016 5.250 0 40 JKAB CCOc1cc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)C(C)(C)C)cc(OCC)c1OCC 13804831 MSGQEYIVYHNJNH-UHFFFAOYSA-N 480.605 5.474 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1Cc1ccco1 13805584 CADBJYUEAPENGF-UHFFFAOYSA-N 476.602 5.408 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1 14272577 OEQKMRLYTOFKIB-UHFFFAOYSA-N 456.929 7.098 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1 14274046 HBMLRGSFJAXZJH-NTCAYCPXSA-N 483.593 6.335 0 40 JKAB CC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)N1c1ccc(C)c(C)c1 16312324 NQQYGCNESQJJPX-HKBQPEDESA-N 475.592 6.810 0 40 JKAB CCC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(C)cc3)[C@@H]2c2c[nH]c3ccccc23)cc1 16609925 BYFCIBFADWQOEP-MUUNZHRXSA-N 465.557 5.753 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(N(CCO)Cc4ccccc4)ncnc32)cc1Cl 16768311 YRMNJMYPATYEJT-UHFFFAOYSA-N 468.988 6.048 0 40 JKAB CCCCCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)cc1 18173466 NJTHHGPXTZRHLG-MTQLZRQWSA-N 495.575 5.281 0 40 JKAB O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)Nc1cccc2nsnc12 19077513 HDYGOWZSQFAVCK-UHFFFAOYSA-N 452.011 5.052 0 40 JKAB CC1(C)CC(=O)c2c(Nc3cccc(C(F)(F)F)c3)nn(-c3nc4ccccc4s3)c2C1 19817263 WORSXDCAXSXEGE-UHFFFAOYSA-N 456.493 6.400 0 40 JKAB C[C@@H](CC(=O)N[C@@H](C)c1ccccc1)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19831355 PACWPPZKIUYVHD-DQEYMECFSA-N 483.656 5.214 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccccc2-c2ccccc2)cc1 19856987 KREHGUKHLCOEFL-UHFFFAOYSA-N 456.567 5.739 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 20105057 UMSFURPYSCBHKP-SFHVURJKSA-N 491.440 5.683 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 20168196 SBMDYAVXYDYLBP-UHFFFAOYSA-N 490.433 7.674 0 40 JKAB CCCCOc1ccccc1/C=C1/SC(=O)N(CN2CCN(c3cccc(Cl)c3)CC2)C1=O 20266156 IJUHMQRTOYGOEA-XQNSMLJCSA-N 486.037 5.335 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 20458151 QFCLOQUVJPFNOJ-DEOSSOPVSA-N 487.021 5.862 0 40 JKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20898455 CQLPXTZTLNUMPI-UHFFFAOYSA-N 485.005 5.313 0 40 JKAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc3c(Cl)cccc23)CC1 21576549 SLFWKLLATOBVDP-UHFFFAOYSA-N 470.400 5.848 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNCCCN2CCOCC2)c(Cl)c1 22074071 CXXSMFYPWMQXSL-UHFFFAOYSA-N 488.253 5.147 0 40 JKAB O=C(NC(=S)Nc1ccc(CN2CCCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 22710193 UCZNZRAEPVHRJO-UHFFFAOYSA-N 474.413 5.976 0 40 JKAB O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1ccccc1)c1nc(-c2ccccc2)no1 24979508 HHBKYHGIHKYZMQ-QHCPKHFHSA-N 466.566 5.503 0 40 JKAB O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)[C@@H]1CCCN(C(=O)c2ccco2)C1 25349796 OJYYIFMWGFLWQM-NQIIRXRSSA-N 475.976 5.215 0 40 JKAB COc1ccc(-c2cn3c(C(=O)Nc4ccccc4)c(-c4ccc(C)c(C)c4)c4c3n2CCCC4)cc1 27299770 VRZSGZQIJXYUTN-UHFFFAOYSA-N 489.619 7.289 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)no2)cc1C 27582583 GRLGHJFIFVPRDX-GOSISDBHSA-N 479.602 5.060 0 40 JKAB COc1ccc(C(=O)n2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)cc1 28535656 XOBLTTXODJVAEI-UHFFFAOYSA-N 453.420 5.192 0 40 JKAB COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 32116526 ZNEKITVGVJDCPS-UHFFFAOYSA-N 498.358 5.098 0 40 JKAB O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(Br)cc1 32127163 JZKVHBKWROUMQO-UHFFFAOYSA-N 461.193 5.492 0 40 JKAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2[C@@H]2CCCC[C@H]2C)c1 32954420 WAFKWEPEAQPHHV-YLJYHZDGSA-N 464.591 5.464 0 40 JKAB COc1ccc(C)cc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccc(C)cc2n1 33026545 MMEWZZJKRAHILA-UHFFFAOYSA-N 460.559 5.256 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1c(C)cccc1C 33383121 LMABLBSKBCRLJK-XMMPIXPASA-N 477.586 5.089 0 40 JKAB CC(C)c1ccc(Nc2c(-c3ccc(OC(F)(F)C(F)F)cc3)nc3ccc(Cl)cn23)cc1 35606552 JPZVFKGVXLOPLE-UHFFFAOYSA-N 477.889 7.758 0 40 JKAB CCOc1ccc(-c2csc(-c3cc(NC(=O)c4ccc(Br)o4)n(C)n3)n2)cc1 35683037 XCQQHWULVCVULN-UHFFFAOYSA-N 473.352 5.217 0 40 JKAB COc1ccc(-c2csc(-c3cc(NC(=O)c4cc(Cl)ccc4Cl)n(C)n3)n2)cc1OC 35683128 GHSONOFJQWLXEY-UHFFFAOYSA-N 489.384 5.787 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 38753419 QONHZXGPJXJMNP-QFIPXVFZSA-N 477.413 5.456 0 40 JKAB Cc1cc2nc(COc3cc(Cl)ccc3NC(=O)C(c3ccccc3)c3ccccc3)cc(=O)n2o1 41077216 FNIHAGSQETWRET-UHFFFAOYSA-N 499.954 5.599 0 40 JKAB COc1cccc2cc(-c3cc(=O)oc4cc(OCc5ccc(Cl)c(Cl)c5)ccc34)c(=O)oc12 41435172 MFQQCEBDLUHBAV-UHFFFAOYSA-N 495.314 6.461 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2c(sc3ncccc32)c1=O 48988282 RORRGNMXNPOJED-UHFFFAOYSA-N 473.023 5.499 0 40 JKAB S=C(c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)N1CCOCC1 59427576 VGLQZVPOQDZSFG-UHFFFAOYSA-N 459.014 6.472 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Br)cc4)nccn3n2)cc1C 67289846 PVGGKLJMEPOIDC-UHFFFAOYSA-N 467.392 5.506 0 40 JKAB COc1cc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccccn2)cc(OC)c1 67295021 FNBGRWSYCILCEQ-RWEWTDSWSA-N 480.318 5.092 0 40 JKAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4cccc(C)c4)=NN3C(=O)c3cccs3)cc2c1 89269843 PPAJEPQSAXGXNK-HSZRJFAPSA-N 476.001 6.648 0 40 JKAB O=C(N[C@H](Cc1cccc(OC(F)(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749025 JAUYXFMCEZXVPZ-JOCHJYFZSA-N 471.431 5.120 0 40 JKAB COC(=O)C[C@@H](c1ccc(Br)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115395 KRACXGHKYZFEMC-IBGZPJMESA-N 495.325 5.329 0 40 JKAB biogenic O=C(Cc1ccc(F)cc1)OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 97655606 MCHIGPVDIFZMFE-QCNPPEORSA-N 482.555 5.735 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)C4CC4)[C@@H](c4ccc(F)cc4)C3=C(O)C2)cc1 101462784 PDQQYUJKMNUPKN-PBBNMVCDSA-N 482.555 6.794 0 40 JKAB Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](c5ccccc5)CC[C@H]4C3=O)c2)cc1C 101974414 KAEGWTLQBQGRIQ-QGDZQMKYSA-N 453.538 5.596 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)C=C(O)[C@H]2[C@@H]1c1ccc(F)cc1 102435909 UUPLKWYRPMOBOB-DOYMOWJKSA-N 460.936 6.905 0 40 JKAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1 102633393 VSTHWHFJVSIEHO-OSNZZGBFSA-N 496.279 5.722 0 40 JKAB C[C@H](CCC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118933638 QCJXYGKZZVQRCU-FUSQVWDOSA-N 452.679 6.276 0 40 JKAB COc1ccc(OC)c2c1[C@@H]1CCCC[C@H]1O[C@@H]2c1cccc(NC(=O)[C@@]2(C)CC2(Cl)Cl)c1 169680371 WGDMZWOWVWTFKZ-IIZSORRHSA-N 490.427 6.372 0 40 JKAB O=c1/c(=C\c2ccc(Cl)cc2)sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 197321056 GQSSGCSDMUNWLI-XXMKCSCWSA-N 489.427 5.626 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Br)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222737554 WJLIVPRUDANMOA-MRXNPFEDSA-N 495.845 5.122 0 40 JKAB Cc1ccc(CN(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222774349 DZGHFNWAZHMXTC-QHCPKHFHSA-N 456.630 5.849 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(C)c1 222788840 MIXJYEJKEYPNFE-XMMPIXPASA-N 469.412 5.230 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2ccc(Cl)cc2C)cc1 222836448 SQVTWBRBRJRVBW-UHFFFAOYSA-N 493.028 5.622 0 40 JKAB C[C@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222845348 XAJVEXUYNSOMBK-LJQANCHMSA-N 473.444 5.960 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 222943367 YOFRCYIUYNTDQB-QFIPXVFZSA-N 481.489 5.601 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223064451 CDRGJUWBJHYDEV-GOSISDBHSA-N 473.455 5.233 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 223116900 QRPJBGKHUMPNQN-RPWUZVMVSA-N 452.023 6.609 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc2ccccc12 223183164 LTLHRHFVPMXPPS-OALUTQOASA-N 497.433 5.313 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NC)cc1OCC 223320059 NXRGTLTTYISYKO-OAQYLSRUSA-N 495.447 5.277 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)c(C)c1 223404168 PGLLWPUWNXWYGX-VAVYLYDRSA-N 486.656 5.545 0 40 JKAB O=C(NCc1ccccn1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223427240 UZCGTEGMCAUBFR-GDLZYMKVSA-N 498.026 5.754 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1Cc1ccccc1 223493718 PDAWNIDTWDWUNE-IZZNHLLZSA-N 453.615 5.116 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 223657007 MNDZRGNXCUXUFU-UHFFFAOYSA-N 485.049 5.285 0 40 JKAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223703340 MXKJJPKASYYIKU-LEWJYISDSA-N 476.385 5.184 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1C 223705917 WOZFEPQDKBAQKI-AJTFRIOCSA-N 490.619 5.376 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(C)c1 223730861 ZBLAAWLXTHMUBM-RUZDIDTESA-N 483.439 5.621 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 223763774 XULHVVBBLRDRRR-CUNXSJBXSA-N 460.593 5.231 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223832274 SKLUQVNXPYNKTC-DQEYMECFSA-N 459.546 6.057 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223832560 BUCSWKBIIOUETD-GOSISDBHSA-N 475.054 5.058 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)ccc1Cl 223870852 GPFJFMOEOMLHRG-DNQXCXABSA-N 460.990 5.717 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3)o2)cc1 223910625 XLTSIMNCRUGGDS-DQEYMECFSA-N 458.562 5.724 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1I 223982978 QCSXWYSGALQQTF-UHFFFAOYSA-N 479.295 5.000 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224047638 QFZRAASSNMCGQF-SFHVURJKSA-N 475.054 5.058 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)oc3ccccc34)c2)CC1 224108737 NZLQAARPIJMUTF-UHFFFAOYSA-N 482.989 5.912 0 40 JKAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1COc1cccc(Cl)c1 224152693 HCLYYGCBEGVELI-UHFFFAOYSA-N 457.957 6.447 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 224159946 UDDKQFJBLVPHEN-SANMLTNESA-N 474.670 5.724 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 224199995 WIOLDKJZHVGISD-VWLOTQADSA-N 452.664 5.403 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224245398 FSRJVCGAPAZXPO-MUUNZHRXSA-N 486.656 5.545 0 40 JKAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 224249334 CWDMJDUGUFLZLG-BJKOFHAPSA-N 480.420 7.134 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 224322166 FXTZJRSFSOCTSN-DEOSSOPVSA-N 473.082 5.748 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)C)cc1 224362723 WWFMFWRZWOZKRQ-GDLZYMKVSA-N 488.647 6.048 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(C(C)C)cc3)o2)cc1 224380674 GCCYQYPUDMZIPH-NSOVKSMOSA-N 483.637 7.041 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1ccc(Cl)cc1 224499755 LHVPSSVCYYSOFN-UHFFFAOYSA-N 450.749 6.877 0 40 JKAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3C)cc2)c1C 224667182 FVYYPSFLKQUXCK-VSGBNLITSA-N 482.653 6.798 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)cc1OCC 224698695 SOCBAUHPWXWQFH-HSZRJFAPSA-N 494.676 5.591 0 40 JKAB Cc1ccc(CN(C(=O)CCSCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224751619 XPZWPQYPBSKZKI-QFIPXVFZSA-N 452.664 5.485 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc3ccccc23)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224822515 IGNOGTBYMYRGPH-UHFFFAOYSA-N 488.609 5.620 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)ccc1Br 224918557 YZQDIAWWXSZIFE-MSOLQXFVSA-N 464.841 6.045 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 225027334 DGXJSAGNOUKVBM-RUZDIDTESA-N 450.623 5.247 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225127336 YBAZHSSDGFOSNX-FQEVSTJZSA-N 473.082 5.748 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 225147559 POPGMFLGWOYMKH-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225159336 RKMVTMQSUYQGKZ-SJORKVTESA-N 451.394 5.013 0 40 JKAB CCOc1ccc(Nc2cc(C)nc(NC(=S)N[C@H](CC(=O)O)c3cccc(Cl)c3)n2)cc1 225227081 CWYYGNSTXDRYJN-LJQANCHMSA-N 485.997 5.083 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 225304414 LUDWWOMHUQCNCG-ZWKOTPCHSA-N 465.421 5.321 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 225332577 JWTALWIWMCRHGF-FQEVSTJZSA-N 471.812 5.359 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 225334778 ZNDUFGUWCILRBZ-JOCHJYFZSA-N 481.489 5.869 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225335560 UOGAVYZXOIIMEJ-HOTGVXAUSA-N 485.839 5.666 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1 225354129 HMXVYAGTPXDFLA-FTJBHMTQSA-N 455.583 6.306 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC2CCCC2)cc1 225375622 MNGNZMOWBFLQML-WDYNHAJCSA-N 494.664 6.679 0 40 JKAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(CC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 225401441 DTKJWBYOILAMOI-NRFANRHFSA-N 480.630 5.029 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C2CCCCC2)c1 225651486 NJSRYEBDZIAPJA-SVBPBHIXSA-N 487.673 5.698 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)cc1 225653906 LBCWFPIXZDSMQN-MUUNZHRXSA-N 472.629 5.103 0 40 JKAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225784657 MIMFEZKRHMWEJX-UHFFFAOYSA-N 495.409 5.228 0 40 JKAB O=C(Oc1ccccc1-c1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 250544172 XNQWVCDQOCFKAM-JRQWNXCRSA-N 461.517 5.130 0 40 JKAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4ccnc(-c5scnc5C)c4)C3)o2)cc1 257295033 QWRADUFCLMSFQF-FQEVSTJZSA-N 474.586 5.121 0 40 JKAB COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(F)cc1 408556386 KEEYZIIAQZKMED-HSZRJFAPSA-N 478.372 6.499 0 40 JKAB CCCc1nc(S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)O)n[nH]1 408631767 LFWVHHLTRAIYCV-JMIUGGIZSA-N 487.412 6.285 0 40 JKAB CCn1c(S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)O)nnc1-c1ccc(Cl)cc1 408634023 RCBHCFYCFAFDCA-IUXPMGMMSA-N 464.330 5.218 0 40 JKAB CCOc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)ccc1OCc1cccc2ccccc12 408635312 ZAFCQOWEAVBZMY-PKAZHMFMSA-N 496.588 6.912 0 40 JKAB COc1cc(NC(=O)C(=O)c2c(-c3ccc(Cl)cc3)cc3ccccn23)c(OC)cc1Cl 408636373 PDBGVMPCMQEOJI-UHFFFAOYSA-N 469.324 5.752 0 40 JKAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1 408669005 WQRYHMJBPUHQNO-FPMFRTRJSA-N 464.348 5.183 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1 408693207 LLDIGZFGQUXNHB-MRXNPFEDSA-N 493.412 5.817 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408695278 PGMDCDPVICXFNQ-UHFFFAOYSA-N 471.319 6.031 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccccc3)nn2-c2ccc(Br)cc2)c1 408696560 CGNKYJOBKYDIOG-UHFFFAOYSA-N 476.330 5.045 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3C)ccc21 408703515 RSRMXMBLEFBYOW-UHFFFAOYSA-N 489.641 5.940 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]12 408719809 FSAIQQNFQBISFD-ZLROPWDRSA-N 489.615 6.409 0 40 JKAB O=C(Nc1ccc(I)cc1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 408721273 GERNRJDNRJFXOU-UHFFFAOYSA-N 477.305 5.668 0 40 JKAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1)Nc1ccc(Cl)cc1 408748993 DHFUBCVAULPVCG-IRXDYDNUSA-N 486.018 5.360 0 40 JKAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Cl)c1OCc1ccccc1 408783697 OQAWNJXWZGGYQG-QFDNUGPTSA-N 495.044 6.480 0 40 JKAB Cc1cccc(Cn2c(C)c(/C=C3\S[C](Nc4ccccc4F)NC3=O)c3ccccc32)c1 408817558 VVFCZDIBPPRDRS-UHFFFAOYSA-N 456.566 6.209 0 40 JKAB CCOc1cc(/C=c2/sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)ccc1OC 408973752 BKLQBWFLJNYPKD-HAVVHWLPSA-N 454.551 5.045 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1c1cccc(Cl)c1 409072373 BXIVYCOCRWHMHQ-MFKUBSTISA-N 454.913 6.170 0 40 JKAB Cc1ccc(OCCSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(C)c2)cc1 409101662 XAWHVMUOQGXLJT-UHFFFAOYSA-N 450.007 6.684 0 40 JKAB CCc1cccc(CC)c1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 409120016 SFGLVKQKFAKFEH-UHFFFAOYSA-N 464.631 5.571 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)c(C)c4)o3)N(C)C2=S)cc1C 409138793 HZQKWDLAQHXEAD-BKUYFWCQSA-N 481.415 6.239 0 40 JKAB CCOc1cc(C[C@H]2SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccc(F)cc1 409139281 CBJQZMDTLXKWOC-GOSISDBHSA-N 482.371 5.192 0 40 JKAB Cc1ccc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367272 PGOFQVDDKOJHJZ-UHFFFAOYSA-N 485.049 5.081 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccc(CSc4ccccc4)cc3)cc2)cc1 409410453 XFUCMKLOJUSUIW-UHFFFAOYSA-N 455.648 7.832 0 40 JKAB O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1cc(F)ccc1F)CC2 643557940 ATSHKRHWGNHRHQ-UHFFFAOYSA-N 476.951 5.223 0 40 JKAB O=C1NCCCOc2ccccc2CCCCCC12CCN(Cc1cnc3ccccc3c1)CC2 643589323 PWZARJLTSAEGSE-UHFFFAOYSA-N 471.645 5.519 0 40 JKAB O=C(NC1CCCCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 647520 HIEBMQJVJXTMGP-DOTOQJQBSA-N 471.321 5.368 0 40 JKAB COc1ccc(NC(=O)C(Nc2ccc(OC)cc2OC)(c2ccccc2)c2ccccc2)c(OC)c1 650582 OJSPNQZHCMKJBT-UHFFFAOYSA-N 498.579 5.715 0 40 JKAB CC[C@@H](C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 845262 BPBZOOUWQFNZEN-SECBINFHSA-N 475.696 5.359 0 40 JKAB Cc1cc(=O)oc2c(OC(=O)c3cc4ccccc4o3)c(OC(=O)c3cc4ccccc4o3)ccc12 855548 FPDOODLUYVHNHV-UHFFFAOYSA-N 480.428 6.032 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2cccc(OC)c2)c1C 871461 MXDOMVJMXFIYIH-UHFFFAOYSA-N 493.368 5.663 0 40 JKAB COC(=O)c1ccccc1NC(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12 882429 LAVYXILBSIRWSL-UHFFFAOYSA-N 453.520 5.015 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(O)cc2)n2nc(-c3ccc(Cl)cc3)nc2N1 940779 OZORCYDMJZAUPW-JOCHJYFZSA-N 457.921 5.232 0 40 JKAB COc1ccc(C)cc1N(C(=O)Cc1ccsc1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1 1364942 YKOKWEYWCOEFPG-HHHXNRCGSA-N 476.642 5.831 0 40 JKAB Cc1cc2c(ncn2Cc2ccccc2)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C 1385903 OHWFTINTQHNQJV-UHFFFAOYSA-N 459.493 5.521 0 40 JKAB O=c1c(-c2ccc(Oc3ccccc3)cc2)[n+]([O-])c2ccccc2n1OCc1c(F)cccc1F 1410152 GQQRGZKIVDEWJR-UHFFFAOYSA-N 472.447 5.001 0 40 JKAB Cc1ccc(N2OC3(CCCCC3)n3c(=O)c4ccccc4c(=O)n3[C@H]2c2ccccc2)cc1 1558154 PUAUNZLEXXWVJF-RUZDIDTESA-N 453.542 5.087 0 40 JKAB OC(c1ccccc1)(c1ccccc1)[C@H]1C(=C(c2ccccc2)c2ccccc2)[C@H]1c1ccccc1 1707168 YGIYAGKALZVPEZ-ZFEZZJPFSA-N 464.608 7.838 0 40 JKAB CCCNC(=O)c1cc2ccc(OC(=O)c3c(Cl)ccc(Cl)c3Cl)cc2oc1=O 1907136 BHVRIGFEZMNXSN-UHFFFAOYSA-N 454.693 5.112 0 40 JKAB Clc1ccc2c(c1)C1=C([C@@H](c3ccc(Br)cc3)O2)[C@@H](c2ccccc2)N2N=CNC2=N1 2061186 YOGLMBJJDCBIOO-DHIUTWEWSA-N 491.776 5.907 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(F)c(F)c2)cc1 2227328 WHQXAJGMQXNDKE-UHFFFAOYSA-N 456.543 5.237 0 40 JKAB O=C1OC(c2cccs2)=N/C1=C\c1ccc(OCc2ccccc2)cc1OCc1ccccc1 2284732 MFAMTASAHHJBIP-JLPGSUDCSA-N 467.546 6.251 0 40 JKAB COc1ccc([C@@H]2SCC(=O)N2c2ccc(N3C(=O)CS[C@H]3c3ccc(OC)cc3)cc2)cc1 2293848 HANDNWHGYQXGFV-UIOOFZCWSA-N 492.622 5.261 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@@H]2c2ccc(OC)c(OC)c2)cc1 2357289 BLAGBLWIROLTFM-SANMLTNESA-N 499.563 5.224 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2cc(C)ccc2O[C@@H]3c2cccc(F)c2)cc1 2380654 NBMALYCWTAMMLK-JWQCQUIFSA-N 486.572 5.638 0 40 JKAB CCOc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2OCC)cc1OC 2449795 ADDYGOBWLCXWRD-NSOVKSMOSA-N 496.567 5.297 0 40 JKAB O[C@H](COc1c(Cl)cccc1Cl)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 2624230 USAYHOLINZCYHF-QHCPKHFHSA-N 486.439 5.381 0 40 JKAB CCOC(=O)c1c(-c2ccc(Br)cc2)c[nH]c1SCC(=O)NCc1ccccc1 2643814 NPWMCYULPZSHBJ-UHFFFAOYSA-N 473.392 5.029 0 40 JKAB Cc1c(-c2ccc(Cl)c(Cl)c2)nn(-c2cccc(Cl)c2)c1-c1ccc(Cl)c(Cl)c1 2733265 MXWHPNZCVMPCRP-UHFFFAOYSA-N 482.625 8.782 0 40 JKAB COc1cc(-c2cc(=O)c3cc(OCc4ccc(Br)cc4)ccc3o2)cc(OC)c1OC 2888823 KSAYJLQALPCNTE-UHFFFAOYSA-N 497.341 5.827 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4)cc3N2)cc1OC 3011043 ATBKUNVBYWCIHQ-HNAYVOBHSA-N 480.874 5.466 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc(CSc2ccc(Br)cc2)cc1 3085204 OHHYXGISBCFWQQ-UHFFFAOYSA-N 477.221 6.756 0 40 JKAB COCCN(CCOC)C[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2cc(C)ccc21 3201319 KRIZHVZLUZFZLR-AREMUKBSSA-N 472.629 5.239 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N1CCc2ccccc21 3248006 GITIPCABUWZIHP-UHFFFAOYSA-N 456.929 5.610 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N[C@@H](C)[C@H](c3cccs3)N3CCCC3)cc12 3265092 MOBKIYYHKOUDGL-KSFYIVLOSA-N 485.078 6.066 0 40 JKAB COc1ccc(C)cc1NC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12 3270502 ITIFTCRNWJHUCM-UHFFFAOYSA-N 458.514 5.497 0 40 JKAB C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 3344451 ABJXLVGVNHYGMQ-CYBMUJFWSA-N 474.373 5.408 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)c(C)n1Cc1ccco1 3416784 GOOPPOMIROJNDR-UHFFFAOYSA-N 492.620 6.624 0 40 JKAB COc1cc(/C=C/C(=O)N(c2cc(C)cc(C)c2)c2nc3ccccc3s2)cc(OC)c1OC 3423154 HFLMWVWAFXPOHK-ZHACJKMWSA-N 474.582 6.317 0 40 JKAB CCOc1cc(C(=S)N2CCC(C)CC2)ccc1OC(=O)c1ccccc1Br 3669877 WNQRBHHAACWYSU-UHFFFAOYSA-N 462.409 5.474 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2F)C(=O)N1Cc1c(F)cccc1Cl 3769469 VZVDYHKUUMHLSZ-WSDLNYQXSA-N 471.912 6.434 0 40 JKAB COc1cc2ccccc2cc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 8386215 XSLFIERVAVIENF-UHFFFAOYSA-N 465.553 5.063 0 40 JKAB CC(C)OP(=O)(OC(C)C)c1nc2ccc(Cl)cc2c(Nc2ccc(Cl)cc2)c1Cl 8431703 WLXZPZVOPZZVBC-UHFFFAOYSA-N 487.751 7.607 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)c1 8724655 BZHSAILRWQAQBO-UHFFFAOYSA-N 478.039 5.363 0 40 JKAB Cc1cccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 8756082 VMOGZNIOPXHBGQ-OAQYLSRUSA-N 457.549 5.864 0 40 JKAB Cc1ccc(C(=O)NCCn2cc(SCC(=O)N3CCC(C)CC3)c3ccccc32)cc1C 8796106 NFEFWEFWEFBMCL-UHFFFAOYSA-N 463.647 5.039 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)N1c1ccc(Cl)cc1 8856985 HOAKZCADPUPHQY-HSZRJFAPSA-N 489.811 6.126 0 40 JKAB COC(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(-c4ccc(Br)cc4)o3)sc2c1 8904269 MDENCGYOSHYHOO-DHZHZOJOSA-N 483.343 5.757 0 40 JKAB COc1ccc(C2=C/C(=C3/N=C(c4ccco4)OC3=O)c3cc(Br)ccc3O2)cc1OC 9130628 QFAAXPUORZULPB-JWGURIENSA-N 494.297 5.208 0 40 JKAB Clc1cccc(Cl)c1OCCSc1nnc(-c2cccnc2)n1Cc1ccccc1 9219028 SKEXDVORJUXVPB-UHFFFAOYSA-N 457.386 5.866 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@@H]2c2cccc(Cl)c2)cc1OC 9243754 XEXGKXHHRGSNTL-SANMLTNESA-N 489.959 5.241 0 40 JKAB c1cncc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN([C@@H]3CCCc4ccccc43)CC2)c1 9291445 FMOLZDMHNHMWGD-SXOMAYOGSA-N 450.586 5.495 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2-c2ccc(C)cc2)cc1 9309394 TZZNYEDJKLACJG-UHFFFAOYSA-N 458.543 5.011 0 40 JKAB COc1cc(-c2c(NC(=O)c3ccccc3C)sc3ccccc3c2=O)cc(OC)c1OC 9328024 LZXRYNAUYSWKQW-UHFFFAOYSA-N 461.539 5.515 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)C1 9367422 RGCUDAPHTIPHTC-HOTGVXAUSA-N 490.050 5.382 0 40 JKAB CCSc1nnc(NC(=O)CSc2cn(Cc3cccc(C)c3)c3ccccc23)s1 9391737 ISWAOKFKHSZBFP-UHFFFAOYSA-N 454.646 5.692 0 40 JKAB CC[C@@H](C)COC(=O)c1c(N)n(-c2ccc(Cl)c(C(F)(F)F)c2)c2nc3ccccc3nc12 9471597 MHKIEUSFTMJVPA-GFCCVEGCSA-N 476.886 6.031 0 40 JKAB COc1cc2c(cc1OC)Cn1c(c(OCc3ccc(F)cc3)n(-c3ccccc3)c1=S)C2 9504690 AEBVOBYLIKLPAE-UHFFFAOYSA-N 462.546 5.696 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccccc5Cl)nc4c32)cc1 9584057 FPNNBZDRULVVRQ-NRFANRHFSA-N 456.889 5.445 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)c1ccc[nH]1 9632433 LGSRVUDUZMINMI-UHFFFAOYSA-N 462.884 5.910 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)c(C)n1CCc1ccccc1 9666815 ZNXKVFHKABZSEH-XMMPIXPASA-N 475.570 5.218 0 40 JKAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)Nc1c(Cl)cccc1C(F)(F)F 9876104 IUMZGNZXSHFHAM-UHFFFAOYSA-N 495.958 5.266 0 40 JKAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N[C@@H](C)C(=O)Nc3ccccc3C)n2)cc1 9908101 HZHQZOPKQIVWRP-FQEVSTJZSA-N 467.577 5.723 0 40 JKAB COc1ccc(CN2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 9934006 CAAOKUDADJWHPQ-QFIPXVFZSA-N 498.366 5.368 0 40 JKAB O=C(NCCCc1ccccc1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 10110249 UFNHCZBGCPBKCU-UHFFFAOYSA-N 484.621 5.445 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)COc4cc(C)ccc4C(C)C)ccc3o2)cc(OC)c1OC 10120286 KIHPQMKMQMXYGR-UHFFFAOYSA-N 490.556 5.970 0 40 JKAB COc1ccc(-c2c(C)noc2-c2ccc(OCc3c(F)cccc3Cl)cc2O)cc1OC 11866321 OHGSFOZTCFOZDD-UHFFFAOYSA-N 469.896 6.411 0 40 JKAB biogenic COc1cccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccc(C)s2)c1 12492095 GHYWDSJQKQUEFC-IBGZPJMESA-N 454.514 5.151 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2ncc(-c3ccc(Cl)cc3)n2-c2ccccc2C)c1C 12529501 NFHFCTDFIFYKIK-UHFFFAOYSA-N 478.017 6.624 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OC[C@H](O)CNC2CCN(Cc3ccccc3)CC2)cc1 12537763 SBGMRNAVKRJHLG-MUUNZHRXSA-N 458.646 5.006 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCCC3)cc2c1 12645084 YDMGMFJBSSLWAQ-UHFFFAOYSA-N 481.017 6.380 0 40 JKAB CCN(CC)CCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl 12645887 MXRGFQWRAXKAQT-UHFFFAOYSA-N 455.002 5.256 0 40 JKAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(Cl)cc4Cl)c(=O)c23)s1 12807302 ZONIRNIQOYWRIM-UHFFFAOYSA-N 450.372 5.440 0 40 JKAB C[C@H](OC(=O)c1ccc(OCc2cscn2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12869856 ONOAQGHHCPAZCY-LBPRGKRZSA-N 484.883 5.578 0 40 JKAB CC(C)(C)OC(=O)NCC1CCC(C(=O)Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 12872097 WFOFORPOTPCAOD-UHFFFAOYSA-N 493.556 5.402 0 40 JKAB biogenic CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc([C@H](C)Oc3ccc(F)cc3)o2)c2ccccc2)c1 12902603 GBZHASOHEJMYDI-GAJHUEQPSA-N 491.544 6.023 0 40 JKAB Cn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2scc(-c3cccs3)c2c1=O 12921329 JGCFJTLEXLOGRI-UHFFFAOYSA-N 456.549 5.205 0 40 JKAB Cc1ccc(OCCCCn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1 13063031 DJJONKKOANTLHB-QHCPKHFHSA-N 453.586 6.033 0 40 JKAB CN(Cc1ccc(Cl)cc1Cl)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H]2CCCO2)c1=S 13072603 NEZHAVKXRKHRTA-LJQANCHMSA-N 497.879 6.310 0 40 JKAB CC(C)C(=O)N1CCc2cc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)ccc21 13084255 SMJMAGCVSGUZKA-UHFFFAOYSA-N 481.621 6.126 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1 13097293 HHJAPQQIWKLVPE-HRAATJIYSA-N 467.591 5.407 0 40 JKAB CCOc1ccc(-c2nc(CSc3cc(-c4cccnc4)c4ccc(OC)cc4n3)cs2)cc1 13113287 ACOBNXJITLXTMP-UHFFFAOYSA-N 485.634 7.120 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2cccs2)cc1 13497244 MYEXLTYOSVZABH-XMMPIXPASA-N 466.603 5.572 0 40 JKAB COc1ccc2nc(Cl)c(CN(Cc3ccc(OC)c(OC)c3)C(=O)C3CCC3)cc2c1 13561999 REVLWPSOXDNKDS-UHFFFAOYSA-N 454.954 5.243 0 40 JKAB COc1ccc2cc(CN(Cc3cccc(C)c3)C(=O)c3ccccc3Cl)c(Cl)nc2c1 13562064 XZUXDVAELPQAMK-UHFFFAOYSA-N 465.380 6.701 0 40 JKAB CCc1cccc(C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 14154182 SYEUJCZGJCJRIO-UHFFFAOYSA-N 456.995 5.881 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc2ccccc2c1Br 14274848 DFIJDOINOSHOTR-UHFFFAOYSA-N 493.766 5.089 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C(=O)Nc3c(C)nn(-c4ccccc4)c3C)cc2)cc1OCC 14404851 XZHLEOPTMAXHIZ-UHFFFAOYSA-N 498.583 5.791 0 40 JKAB CCOc1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)ccc1O 15016036 QWLKLFIFZOGERW-QHCPKHFHSA-N 492.988 6.092 0 40 JKAB O=C(COc1ccccc1)Nc1ccc2nc(SCCOc3ccccc3Cl)sc2c1 15832849 BFZUPSMHMMDPKP-UHFFFAOYSA-N 471.003 6.138 0 40 JKAB Cc1cc(C)c(CSc2nc3ccccc3s2)c(C)c1CSc1nc2ccccc2s1 16267662 JKLKWLFBIBTDIQ-UHFFFAOYSA-N 478.733 8.416 0 40 JKAB CCOc1cc2c(cc1OCC)CN(Cc1nnc(-c3c(-c4ccccc4)noc3C)o1)CC2 16418767 OFYKVYKGESGRCR-UHFFFAOYSA-N 460.534 5.056 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 16430505 AVNWBZVIWLWORT-ONNFQVAWSA-N 486.424 5.669 0 40 JKAB C[C@H](C(=O)c1ccccc1)n1nc(-c2cccc(Br)c2)n(-c2ccccc2)c1=S 16768784 NULQNFZTPNUBKN-MRXNPFEDSA-N 464.388 6.277 0 40 JKAB CCCC(=O)N1N=C(c2ccc(OC)cc2)Sc2c1nc(-c1ccccc1)n2C(=O)CCC 16777566 NIYHEDJRMIJDSS-UHFFFAOYSA-N 462.575 5.600 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1 17085944 LNLAMNKDIHZEDR-SZNDQCEHSA-N 474.548 7.032 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C)c(C)c1 20004516 ZMCPHDVAUMPWIH-HSZRJFAPSA-N 471.022 5.102 0 40 JKAB O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2)c1sc2cccc(F)c2c1Cl 20436673 QOEHIYQEQVVNDX-UHFFFAOYSA-N 478.998 5.359 0 40 JKAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 20450582 LBJGEVYMXPAWHL-AREMUKBSSA-N 490.581 5.445 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OCC(C)C)c4)cc3n2)c(C)c1 20611088 UOMLOQPCQZJZMW-UHFFFAOYSA-N 485.632 6.171 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(COC(=O)C(c3ccccc3)c3ccccc3)cs2)cc1 21173981 MCIPDYSCMKKDEI-UHFFFAOYSA-N 456.567 5.508 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1cccc(OC(C)C)c1 21580176 SXIURFFPMSTIBN-UHFFFAOYSA-N 460.559 5.153 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 22524837 KFAUHYANTKELIH-QFIPXVFZSA-N 458.967 5.245 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(C)cc2Cl)cc1 22713154 VSTQDBUOIALPDY-UHFFFAOYSA-N 476.787 6.979 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1 22755724 WJRGXHCYKQXPND-LJQANCHMSA-N 496.007 5.426 0 40 JKAB CC(C)OCCCn1c(SCC(=O)N2CCC[C@H]3CCCC[C@H]32)nc2cc(Cl)ccc2c1=O 24838811 OMWWTAFETWIIIC-XMSQKQJNSA-N 492.085 5.138 0 40 JKAB Cc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)cc1C 27582451 MDMYXSXPLDGZDE-UHFFFAOYSA-N 451.570 5.506 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nn(Cc2ccc(F)cc2)cc1Br 27916894 SKWJZYQJSGAKAH-NSHDSACASA-N 487.156 5.546 0 40 JKAB COC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc(C)c1-c1ccc(F)cc1 28048201 YCZSYKWFDNZQJA-UHFFFAOYSA-N 459.542 6.420 0 40 JKAB O=C(c1cccc(N2C(=O)CCC2=O)c1)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1 32997826 NIKAKBIYLNETKI-UHFFFAOYSA-N 485.540 5.450 0 40 JKAB CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1 33473829 AKUGCTZBRHVWFP-MRXNPFEDSA-N 482.005 5.896 0 40 JKAB Cc1cc2nc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3C)oc2cc1C 33873949 FIBPKZSVTAOYMX-UHFFFAOYSA-N 481.404 8.194 0 40 JKAB CCN(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 39985624 AUDICFQAUOCKMX-UHFFFAOYSA-N 460.555 5.281 0 40 JKAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(N[C@H](C)c3ccccc3)cc2)C(C)C)c1 40158554 SKGDCNNTDWRLHD-BCHFMIIMSA-N 475.589 5.270 0 40 JKAB Oc1nc(N2CCc3ccccc3C2)nc2ncn(-c3cc(Cl)cc(Cl)c3)c(=S)c12 40385754 XNIKVRBSUGGSIA-UHFFFAOYSA-N 456.358 5.120 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 44884175 KFTDGUCGOXUMIR-IGKIAQTJSA-N 478.614 5.580 0 40 JKAB O=c1/c(=C\c2cccc3ccccc23)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 58865384 UHTXOEOWABOBGS-ACJNQYEBSA-N 470.597 5.472 0 40 JKAB Cc1cc2oc(=O)cc(-c3cc4c(CN5CCN(c6ccccc6)CC5)cnc(C)c4o3)c2cc1C 95475151 CEBLEFMORCFZOD-UHFFFAOYSA-N 479.580 5.849 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)Cc5cn[nH]c5C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 95949909 VZTPGUKTGYGPEQ-GCMVIICMSA-N 492.748 7.398 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)C4CC4)[C@@H](c4ccc(F)cc4)C3=C(O)C2)cc1 101462783 PDQQYUJKMNUPKN-LGGPFLRQSA-N 482.555 6.794 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cc4ccccc4nc3Cl)C2=O)cc1 102724686 ZQMYTSYIOLXNNG-KMDXXIMOSA-N 469.928 5.248 0 40 JKAB CCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1OC 106937355 ACQRMTGXEJBFJA-BWKNWUBXSA-N 479.374 6.099 0 40 JKAB COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccc(C)cc1 106937726 WMMHWAPTRZORIC-NYULUDCUSA-N 471.557 5.255 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1cccc(Cl)c1 107032447 GJPQTNBCTOXDPV-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Cl)c(OCc2ccccc2)c(OCC)c1 107750380 FQSDHSBPVKVVPQ-QFIPXVFZSA-N 485.005 6.086 0 40 JKAB O=C1S/C(=C/c2cccc(Br)c2)C(=O)N1Cc1ccccc1Br 214973442 MQZUIJLCADEVGQ-OQLLNIDSSA-N 453.155 5.448 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC(C)C)cc1OCC 222449372 LMICPEGZFKPIFF-XMMPIXPASA-N 468.638 5.057 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 222492580 XPHHJQGPEMEOCN-CYBMUJFWSA-N 459.826 5.043 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 222550486 KPSJPDQUUNAFMU-NRFANRHFSA-N 451.007 5.044 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 223076427 UIKWZFBQZMDUNC-UHFFFAOYSA-N 499.076 5.593 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cc(CC)ccc2CC)c2ccc(C)cc2)cc1 223158358 PYNIHNVYOYOSMH-UHFFFAOYSA-N 494.657 5.030 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 223166075 ZIXOKIFQABADSS-SANMLTNESA-N 493.047 5.420 0 40 JKAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc2c(c1)CCC2 223216972 CCZLPOUFNKQDGF-MRXNPFEDSA-N 454.979 5.121 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223261875 OLXIDOQUYRZYEO-VWLOTQADSA-N 499.655 5.611 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 223302011 QXZGCSVVCSUASB-SANMLTNESA-N 479.020 5.275 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 223346250 HCZOXOTYHXBMGX-AJTFRIOCSA-N 477.048 5.746 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 223349265 XRDLGWDSEWYVIL-AREMUKBSSA-N 463.021 5.276 0 40 JKAB Cc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)Cc2ccccc2)cc1 223421845 KJAZTZRCDLCSIN-PMERELPUSA-N 497.038 6.277 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccncc1 223511293 GFUIGRNUZLEZID-XZOQPEGZSA-N 479.030 6.047 0 40 JKAB COCc1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 223561359 TWQVVAQEXJFKDB-UHFFFAOYSA-N 466.603 5.099 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 223582012 UOSRWSNIGXSAQG-VWLOTQADSA-N 499.482 6.801 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 223827353 VQZOOXJLBYAYGC-DQEYMECFSA-N 458.562 5.587 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)c1 223881571 AFIADQOJBVFHRY-DNQXCXABSA-N 471.538 5.011 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223912476 MZKFKHFGFWBNKJ-LOSJGSFVSA-N 484.581 5.283 0 40 JKAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1Cl 224005935 HMFSJNXASXHGLN-ZEQRLZLVSA-N 492.963 5.571 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(C)cc1 224140399 AVGADIDYEWSNNE-GDLZYMKVSA-N 486.656 5.629 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 224184352 LZPXSZATWPXOBV-MHZLTWQESA-N 493.047 5.665 0 40 JKAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1cc(C)cc(C)c1 224194958 WEFFLPTVHXEYOL-UHFFFAOYSA-N 467.565 6.722 0 40 JKAB COc1cc(NC(=O)c2ccc(OC)c(CSc3ccc(Cl)cc3)c2)c(OC)cc1Cl 224391858 IICRDMGTGBUJNR-UHFFFAOYSA-N 478.397 6.564 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224413401 QRFFMVSFMMKOKV-QGZVFWFLSA-N 465.421 5.124 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 224582123 XFIOVRPBQVOVGY-BJKOFHAPSA-N 471.538 5.226 0 40 JKAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccc(C)c(C)c1 224624420 ZMLYFSIVUJZHSH-UHFFFAOYSA-N 458.602 5.239 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccc2)N1c1ccc(Oc2ccccc2)cc1 224644691 SRMCIVNYIZTHCJ-FQLXRVMXSA-N 488.616 6.842 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)c1 224673633 MCIQAKUQDMEJRA-FQEVSTJZSA-N 456.627 5.152 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224815074 FHUBUTLPOBZEGN-MUUNZHRXSA-N 488.603 5.212 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 225055772 ZXBBUJXICFAJMI-NDEPHWFRSA-N 476.705 6.481 0 40 JKAB CCOc1ccc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)cc1OCC 225067540 DLCNRDHRNHRFEL-UHFFFAOYSA-N 484.430 6.187 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)N[C@H](C)CC)c(Br)c1 225118716 UQGPADIRCVCIAV-RTBURBONSA-N 489.454 5.031 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1C 225313061 PFUWKBOSZMEJFK-NDEPHWFRSA-N 486.656 5.547 0 40 JKAB CCOc1ccc([C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1OCC 225431343 XLWUVOUTHTYLEQ-URPBSQGJSA-N 478.614 5.502 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C2CCCCC2)c1 225696067 WBNUAIGFGISYDZ-KAYWLYCHSA-N 487.673 5.698 0 40 JKAB CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1C(=O)OCC 225752269 AOYLOTFVBFIPPC-UHFFFAOYSA-N 464.389 6.409 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1Cl 225785116 LLKPMMUUIMJQMZ-UHFFFAOYSA-N 495.409 5.228 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)C[C@H]1C[C@H]2CC[C@H]1C2)c1ccccc1 245377199 IUIQRGPGPXBRHV-KWALNSLNSA-N 450.648 6.098 0 40 JKAB Cc1cc(C)cc(C2(C(=O)N3CCC4(CC3)CC(=O)NC[C@@H]4c3cccc(F)c3)CCCC2)c1 257286762 PMYFHHDQHYTMOG-RUZDIDTESA-N 462.609 5.167 0 40 JKAB Fc1ccccc1COc1ccc(Cl)cc1CNc1ccc(Br)c(Cl)c1 408556523 JFYSNSZBGXOFBC-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB O=C(COc1ccc(CNc2ccc(F)cc2)cc1Cl)Nc1ccc(Cl)c(Cl)c1 408558730 VJFNCPJBNPGEAD-UHFFFAOYSA-N 453.728 6.416 0 40 JKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 408564629 YYRBSLYXXBSTBP-GDLZYMKVSA-N 480.589 6.505 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(CSc2ccc(Cl)cc2)cc1 408573360 CPBPIERVQWZIAE-UHFFFAOYSA-N 465.018 6.511 0 40 JKAB O=C(/C(=C/c1ccccc1Cl)c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408576625 XPMKMGWJYVYFBT-HAVVHWLPSA-N 470.922 6.248 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)cc(Cl)c1OC 408631777 GIYNZDIODAQGFW-MFOYZWKCSA-N 497.356 5.677 0 40 JKAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1C 408658445 VAQIOPSYRQVUCW-FCORRRHLSA-N 499.394 5.048 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3Cl)nc2-c2ccc(Cl)cc2)cc1C 408697274 IJNFLJRJPMJJLP-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3C)nc2-c2cccc(Cl)c2)cc1C 408697544 HOEFQSNDZJHVRZ-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(Cl)cc2)cc1 408699975 XXRBPJAPSYILQA-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)/C(=C/c1ccccc1Cl)c1ccccc1 408927567 XMJDCNYVAIFYAC-HMMYKYKNSA-N 476.856 7.237 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(F)c1 409010463 KOUQWPKBDZABIL-FYJGNVAPSA-N 466.896 5.554 0 40 JKAB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409078640 HSHXRPNDAPKLRZ-QAQXJPMASA-N 491.587 5.744 0 40 JKAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1C(=O)c1ccccc1 409181857 GBZYTJBTPLFPHY-HHHXNRCGSA-N 454.909 6.352 0 40 JKAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(Cl)c(Br)c1 409335633 KXJFCGQWABHWOI-SFHVURJKSA-N 465.775 5.403 0 40 JKAB CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1[C@H](C)Oc1ccccc1 409356992 HVEUMQOHIOQNOK-FQEVSTJZSA-N 470.683 6.024 0 40 JKAB Cc1cc2nc3s/c(=C\c4ccccc4OCc4ccc5ccccc5c4)c(=O)n3c2cc1C 409392805 NSFFCBPXIIWWNY-YUMHPJSZSA-N 462.574 5.806 0 40 JKAB Cc1ncc(CO)c2c1Oc1nc(-c3cccc(Cl)c3)nc(SCc3ccc(Cl)cc3)c1C2 585148677 YEWGOZKCUXQFNT-UHFFFAOYSA-N 496.419 6.635 0 40 JKAB COc1ccc([C@@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 720672 UYWLXGIEAGCLBU-DNQXCXABSA-N 472.368 6.163 0 40 JKAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(COc3ccc(C)cc3)n2-c2ccccc2)cc1 878128 FQQWWJBBWDUMLY-FQEVSTJZSA-N 486.597 5.477 0 40 JKAB COc1ccc(OC)c(-c2csc(N(CCc3ccc(OC)c(OC)c3)C(=O)c3ccco3)n2)c1 881138 PJDMENRIBVEJNW-UHFFFAOYSA-N 494.569 5.327 0 40 JKAB COc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1 925237 QKLNZYDXQQESCI-UHFFFAOYSA-N 491.592 5.375 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cc(C(C)(C)C)cc(C)c2C)cc1 950293 HDOKIKWQJFXMHN-UHFFFAOYSA-N 466.603 5.663 0 40 JKAB Cc1nn(Cc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c(C)c1Br 1038746 FYIBMVQUXLNPKC-UHFFFAOYSA-N 452.274 5.582 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccccc3Cl)cc2c1 1327355 RKBGJEOQOUXMDC-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccccc3F)cc2c1 1335605 OXQFSXQVDPNNNE-UHFFFAOYSA-N 473.548 5.651 0 40 JKAB Cc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1sccc1C 1341512 KKAXNKAKDVHKEL-DEOSSOPVSA-N 466.672 6.192 0 40 JKAB Cc1ccc2cc(CN(CCc3ccccc3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1C 1371044 TUCITDZORWDVPO-UHFFFAOYSA-N 459.977 6.075 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 1838854 XJADETUHKVQTIX-XNWCZRBMSA-N 457.292 5.527 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCc2c(Cl)cccc2Cl)cc1 2203046 PIAXEYNIKKOIKH-UHFFFAOYSA-N 456.398 6.754 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1 2235903 QFRVYMCJJIPIQZ-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB BrC1(Br)[C@H]2CC[C@@H]3[C@@H](CC[C@H]21)C3(Br)Br 2243890 CBZFVWOOXISXFJ-XUTVFYLZSA-N 451.822 5.025 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1OC 2257881 UPFFEFTWYMTOKW-GOTSBHOMSA-N 478.961 5.223 0 40 JKAB CCCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 2313588 UOKQRYPMJCMHAU-GOSISDBHSA-N 468.648 5.393 0 40 JKAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1Nc1nc2ccccc2nc1N1CCN(C)CC1 2361243 GKNOHMFUGXXNQF-UHFFFAOYSA-N 487.629 5.339 0 40 JKAB Cc1nc(Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)c2oc3ccccc3c2n1 2416381 ROPFPBSUDWSMLN-UHFFFAOYSA-N 497.986 6.044 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(CCCc3ccccc3)c3nc4ccccc4nc23)c1 2448766 DMUUFALIVOXPIJ-UHFFFAOYSA-N 470.598 5.249 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)nnc2-c2cccnc2)c(C)c1 2622610 JDVBKTDEZOZDAJ-INIZCTEOSA-N 498.439 6.372 0 40 JKAB Cc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)c1 2624560 GERZYMYJFXYWQF-IBGZPJMESA-N 457.603 5.880 0 40 JKAB CC[C@H](C)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1cccc(C(F)(F)F)c1 2706449 MKRNQCVMCPJJPV-AWEZNQCLSA-N 453.559 5.876 0 40 JKAB CSc1ccc([C@H]2C3=C(Nc4ncnn42)c2cc(Cl)ccc2O[C@H]3c2cccs2)cc1 2707455 UOXHVAGFGXXPDF-VXKWHMMOSA-N 465.003 6.275 0 40 JKAB COc1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c3cc(Br)ccc3n2)cc1 2774122 ZOLWADNYVQCXPO-IYBDPMFKSA-N 453.380 5.791 0 40 JKAB Cc1ccc(CSc2nnc(CSCc3ccc(Cl)cc3)n2-c2ccccc2)cc1 3134810 QXXZCEZLBDZEIH-UHFFFAOYSA-N 452.048 6.955 0 40 JKAB Cc1ccc(S[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2Sc2ccc(Cl)cc2)cc1 3135015 CDPVKSDHDTUNHU-NHCUHLMSSA-N 474.434 6.497 0 40 JKAB CCOc1ccc2nc(NC(=O)c3sc4cc(Cl)cc(Cl)c4c3Cl)sc2c1 3231558 KKFOAJYZXUCWRZ-UHFFFAOYSA-N 457.791 7.122 0 40 JKAB Cc1cc(C)n2cc(CSc3nnc(-c4cccnc4)n3-c3ccc(SC(F)F)cc3)nc2n1 3236385 WHQOBBJSGUQYMP-UHFFFAOYSA-N 495.584 5.596 0 40 JKAB O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)Nc1ccccc1 3291397 ADHSQTQUGSQCOV-UHFFFAOYSA-N 459.552 5.438 0 40 JKAB Clc1ccccc1CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1 3321647 OXYAAWXYJFVDOY-UHFFFAOYSA-N 495.098 7.174 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1C 3334298 JXORJENXFOBLBG-UHFFFAOYSA-N 460.555 6.105 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)[C@H](C)Sc1nnc(CN2CCCCC2)n1Cc1ccccc1 3345074 WGZXXVCDMWLMHW-QFIPXVFZSA-N 491.705 5.863 0 40 JKAB Cc1c(-n2c(SCC(=O)C(C)(C)C)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 3363359 HGWSNEQUNIXZPW-UHFFFAOYSA-N 496.036 5.093 0 40 JKAB CCOc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(C)c(C(=O)OC)c3c2)cc1 3635685 ZLKQDXDDJNCVDI-UHFFFAOYSA-N 499.585 5.229 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N[C@H](C)c4ccccc4)c(Cl)c3N2)cc1 8444591 SNHDYHLIIMHQCQ-FSPWUOQZSA-N 478.902 5.696 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(Cl)c4)cc3s2)c(C)c1 8673952 XKGIJESOIAZFBS-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB CCCc1n[nH]c(S[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)n1 8718755 PPPRSINNUCZDJG-QGZVFWFLSA-N 454.905 5.902 0 40 JKAB CCc1cccc(C)c1Nc1sc(C(=O)c2ccc(F)cc2)c(N)c1S(=O)(=O)c1ccccc1 8756875 VDTINIUFDLCKOE-UHFFFAOYSA-N 494.613 6.148 0 40 JKAB Cc1cccc(-n2c(SCC(=O)c3cccs3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)c1 8769583 JYCZNXAYFGFNIX-UHFFFAOYSA-N 498.673 6.612 0 40 JKAB biogenic O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1oc2ccccc2c1COc1ccccc1 8818919 LOEYHILBNXNRDR-UHFFFAOYSA-N 474.969 6.965 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@H](C)n1cnc2sc(C(=O)OCc3ccccc3)c(C)c2c1=O 8894988 PERKXOLDBRWFSD-SFHVURJKSA-N 489.597 5.194 0 40 JKAB Cc1nc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1I 8899754 NQGSBZVVXOKJEL-UHFFFAOYSA-N 482.277 5.020 0 40 JKAB CCOP(=O)(OCC)c1nc(Cc2cccc3ccccc23)oc1NCCc1ccccc1 8917167 CMGJDYIMRHXHAV-UHFFFAOYSA-N 464.502 5.965 0 40 JKAB Cc1ccc(-c2cc(/C=C/[C@]34NC(=O)CCN3c3ccccc3C4(C)C)n(-c3ccccc3)n2)cc1 9014108 XDXQETGBGGNDAQ-OTSHCQPXSA-N 474.608 5.875 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1nc(-c2ccccc2)cs1 9142372 BQHWLFPWLATIDE-UHFFFAOYSA-N 462.394 5.016 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc(F)c4)c3)nc2c1 9142384 GIIJFJNKPQCUPG-UHFFFAOYSA-N 467.953 6.538 0 40 JKAB CC1(C)[C@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1C1CCCCC1 9144977 GBHHTUGQTKSCQG-NRFANRHFSA-N 491.419 6.596 0 40 JKAB c1ccc(C2=NN(c3ccc(C4Sc5ccccc5S4)cc3)[C@H](c3ccccc3)C2)cc1 9190433 UUDGAQSOCRPLKP-VWLOTQADSA-N 450.632 7.939 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(Br)c2)n1 9193164 UYRRQWIVGDHKAE-HXUWFJFHSA-N 465.278 5.148 0 40 JKAB COc1ccc(NC(=O)N(O)[C@@H]2N(Cc3ccccc3)C(=S)SC2(C)C)cc1Cl 9243789 YUILPQUYJLBEKJ-KRWDZBQOSA-N 452.001 5.210 0 40 JKAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 9379845 MVFWQTDICKRFFB-HSZRJFAPSA-N 452.385 6.519 0 40 JKAB COc1cccc(Oc2cnc(N)nc2-c2ccc(OCc3ccc(F)cc3Cl)cc2O)c1 9410024 MMKRSDMNIYSOGW-UHFFFAOYSA-N 467.884 5.604 0 40 JKAB biogenic Cc1sc(NC(=O)c2ccc(CSc3nncn3C)o2)nc1-c1ccc(Br)cc1 9456031 FQWBDKWCWFKEBJ-UHFFFAOYSA-N 490.408 5.147 0 40 JKAB CC1(C)C[C@@](CC(=O)NCC[C@H](c2ccc(F)cc2)c2ccco2)(c2ccc(Cl)cc2)CCO1 9458944 OGNVOVUYZHPJQL-UFHPHHKVSA-N 484.011 6.627 0 40 JKAB CCc1ccc(-c2nc(C)c(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OC)s2)cc1 9643091 AXVOSIBKYXXMLL-UHFFFAOYSA-N 499.658 5.116 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1ccnn1C1CCCC1 9672546 GYWMSHKJTKLMDO-UHFFFAOYSA-N 476.581 5.040 0 40 JKAB CSc1ccc2c(c1)N(C(=O)COC(=O)c1ccc3c(c1)OCO3)c1ccccc1S2 9951097 VQJGVFSHZBTFFB-UHFFFAOYSA-N 451.525 5.124 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4ccoc4C)n3-c3ccccc3)n2)c(OC)c1 9962810 KLWINFZGEUZCGF-UHFFFAOYSA-N 475.530 5.195 0 40 JKAB O=S(=O)(Cc1c(F)cccc1Cl)Nc1ccccc1SCc1ccc(Cl)cc1 10112691 RGTFGSDJQTZSJO-UHFFFAOYSA-N 456.391 6.367 0 40 JKAB CCCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1 11870963 CBAAYCKOQKVBAS-IBGZPJMESA-N 473.598 5.525 0 40 JKAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@H]3C)cc2c1 12468917 NOQGPPWRGYTFHK-BCHFMIIMSA-N 468.605 5.177 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(OC)c(OC)c2)cc1 12478492 KAMLHHXNZVVRPB-AREMUKBSSA-N 492.572 5.142 0 40 JKAB Cc1ccc(NP(=O)(/C=C(\Cl)c2ccccc2)/C=C(/Cl)c2ccccc2)cc1Cl 12575170 UNGBHHTZVNCPFM-XRBXDRSNSA-N 462.744 8.813 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3-c2ccc(C)c(C)c2)sc(C)c1C 12643261 LCTSWLIZIUHICX-UHFFFAOYSA-N 495.630 5.018 0 40 JKAB Cc1ccc(C)c(NC(=O)c2sc3nc4c(c(-c5ccc(Cl)cc5)c3c2N)CCCC4)c1 12659672 KSGMMNYYSJMVTJ-UHFFFAOYSA-N 462.018 6.947 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)c1 12848428 VYMLDPBDZWVBDL-UHFFFAOYSA-N 491.594 5.078 0 40 JKAB CCCCOCCCN1CC(=O)N2C[C@@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12878120 RWXDOTRQWPWGHA-DWACAAAGSA-N 494.035 5.060 0 40 JKAB biogenic CCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1OCC 12906726 NYVGZSNSQJMAGL-XLCPLWEUSA-N 481.589 5.687 0 40 JKAB Clc1ccc(/C=C/c2nc3c(Oc4ccccc4)cccc3c3c2CCS3)c(Cl)c1 12960363 HNVOZJMPEYLYLF-ZRDIBKRKSA-N 450.390 8.153 0 40 JKAB Cc1cc(C)c(NC(=O)CN(C)Cc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)c(C)c1 12983705 BQTDJJVEWFURPH-UHFFFAOYSA-N 481.021 5.301 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nnc1-c1ccc(OC)cc1 13002689 ORCKCGYOEZCUJU-IBGZPJMESA-N 493.614 5.098 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)C2CCCC2)cc1 13027656 DBJYMLBMZUUKTC-MUUNZHRXSA-N 490.648 5.070 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(Cc1cc(=O)oc3c(C)c(C)ccc13)CC2 13031835 BVJGPTDDQYYWMV-SANMLTNESA-N 461.583 5.636 0 40 JKAB COc1cccc(N2CCN(c3nc(C)nc4scc(-c5ccc(OC)c(OC)c5)c34)CC2)c1 13039000 AJMBDSBPJWAROP-UHFFFAOYSA-N 476.602 5.019 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@H](C)C(=O)c2c[nH]c3ccccc23)cc1 13039293 RAFZLBJHKXUABJ-GOSISDBHSA-N 472.566 5.635 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nc4ccccc4s3)ccc2C)cc1 13134187 UADCWZQCEVTYPD-UHFFFAOYSA-N 467.572 5.057 0 40 JKAB O=C(c1ccc(F)cc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 13301084 LNIRCDWVPBPTSN-FUCCLGBASA-N 479.382 7.569 0 40 JKAB Cc1ccc(NP(=O)(/C=C(\Cl)c2ccccc2)/C=C(\Cl)c2ccccc2)cc1Cl 13305177 UNGBHHTZVNCPFM-OZKZUFLSSA-N 462.744 8.813 0 40 JKAB Cc1cccc(CN(C(=O)c2cnsn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1C 13494362 SEPUAYSARLRXRY-XMMPIXPASA-N 480.609 5.127 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13501119 WGRPMLMOFAWSFB-QFIPXVFZSA-N 450.631 5.254 0 40 JKAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(F)c2)cc1 13502339 TZSSSXMORAMRJK-VWLOTQADSA-N 461.537 5.066 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2c(NC(=O)CN3CCc4ccccc4C3)sc3c2CCCC3)cc1 13511875 LOGWRTNRGQYEGW-UHFFFAOYSA-N 486.681 6.152 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)n(-c2ccccc2)n1 13525575 LIIHCAPVSAZTGH-UHFFFAOYSA-N 499.665 6.572 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13677807 ZRRKNDGWWVFEEE-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)c(C)c1 13810880 PZQIEIGSQXECJF-VJBWXMMDSA-N 466.459 5.373 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)ccc1Cl 14155572 RHCDHCMRUBCOCB-UHFFFAOYSA-N 493.368 5.142 0 40 JKAB Cc1cc(Br)ccc1NC(=O)COc1c(Cl)c(C)c(Cl)c(C)c1Cl 14272909 QWAGEQQWYYPKKM-UHFFFAOYSA-N 451.575 6.352 0 40 JKAB Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)c1cccc2c(Cl)cccc12 14277784 IDPKUUHSGMXOMS-UHFFFAOYSA-N 481.766 8.169 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 14980264 MDZKJHQSJHYOHJ-GEVKYLTOSA-N 472.710 6.204 0 40 JKAB biogenic,in-vitro COc1cccc(/C=C(/C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)c1 15980226 QKMUIVWEKSWIKB-HYARGMPZSA-N 455.432 5.437 0 40 JKAB O=C(CSc1ccccc1Cl)Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 16044007 JQYMRFGXNOEMFL-UHFFFAOYSA-N 472.953 6.025 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc2nn(-c3cccc4ccccc34)nc2cc1C 16284391 WLFVOTFTVRXJTJ-UHFFFAOYSA-N 477.351 6.450 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)c3)nc2c1 16610921 XGXDUCQHRHZWMF-MBNYPGIVSA-N 497.664 7.658 0 40 JKAB COc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccc(C)cc3)n2)cc1 16842962 VSZXCGUDLNKZJG-UHFFFAOYSA-N 462.556 5.107 0 40 JKAB O=c1c2sccc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1-c1ccc(Cl)cc1 16843219 BVLCOUHNRSDTDF-UHFFFAOYSA-N 496.957 5.172 0 40 JKAB CSc1nc(C)cc(Oc2ccc(OCCOc3c(Cl)cc(Cl)cc3Cl)nn2)n1 16887237 UHGKGHZSFNWSBZ-UHFFFAOYSA-N 473.769 5.507 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)n1C 17708965 PDHJHCNVGFJHTG-OAQYLSRUSA-N 488.638 5.463 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccc(C)c(C)c2)cc1 19856178 AZZJDUNMHNRESH-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB C[C@@H](CCc1ccccc1)Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 19939585 YBXPMDUPZXHHAI-SFHVURJKSA-N 473.646 5.388 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 20110394 CMEPRUKLXLUAAK-NDEPHWFRSA-N 470.594 5.096 0 40 JKAB CC(=O)c1cccc(NC(=O)CSc2ccc(-c3sc(-c4ccccc4)nc3C)nn2)c1 20515791 OEFHTKCLSMVFIW-UHFFFAOYSA-N 460.584 5.509 0 40 JKAB CC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 20528488 ZSBIIQIIIFHWHG-CAOOACKPSA-N 483.612 5.190 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5cc4OC)cc3n2)cc1Cl 20610816 XOMHKHJJXSUZRX-UHFFFAOYSA-N 458.905 5.497 0 40 JKAB CCOC(=O)c1nnc2c(-c3ccc(Cl)cc3)c(C)nn2c1CSc1ccc(Cl)cc1 20633638 LTVIAHSEIONINW-UHFFFAOYSA-N 473.385 5.876 0 40 JKAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl 21005662 YKQSFPWJGANYDH-DEOSSOPVSA-N 494.378 6.341 0 40 JKAB CCCCCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nc2ccc(Br)cc2c1=O 21284873 ZGHVNYACUUPTFY-AWEZNQCLSA-N 499.434 5.439 0 40 JKAB C[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)c1nc(-c2cccc(C(F)(F)F)c2)no1 22226448 DZDAUCMQAYBIGH-GWCFXTLKSA-N 457.503 5.051 0 40 JKAB CC(C)c1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1 22303396 ZKAWIJUXWWDUBW-AREMUKBSSA-N 462.615 5.199 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 22314438 GRASMVJBSAXIOB-SFHVURJKSA-N 491.440 5.683 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)cc1Cl 22709906 GNZMPPSMFYHGKR-FNORWQNLSA-N 473.800 7.598 0 40 JKAB O=C(COc1ccc(C2SCCCS2)cc1)Nc1ccc(NC(=O)Nc2ccccc2)cc1 23011682 IJASEPVILOVIRR-UHFFFAOYSA-N 479.627 6.217 0 40 JKAB CCOc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1 23153851 KHLSWJRQOBLHOA-UHFFFAOYSA-N 477.655 6.442 0 40 JKAB CN(C(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)[C@@H]1CCCc2ccccc21 23247706 LPVNHQOVNYGQJS-MUUNZHRXSA-N 489.610 5.208 0 40 JKAB CC(=O)c1sc(-c2ccc(Oc3nc(CN4CCOCC4)nc4sc(C)c(C)c34)cc2)nc1C 23989472 LCBVIUSVJCFCTH-UHFFFAOYSA-N 494.642 5.567 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@H](Nc2ccc(Br)cc2)c2ccccc2)c1C 26770759 OORIJVLJYDCFMO-XMMPIXPASA-N 491.454 7.581 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 28066344 VNUOXKWLIPTHOT-LOSJGSFVSA-N 498.608 5.182 0 40 JKAB CCc1ccc([C@@H](CNC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)N2CCCC2)cc1 28293058 JTQZOSSPPGUCQA-SSEXGKCCSA-N 479.624 6.040 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccc(Cl)cc4C)ccc3o2)cc1C 32116666 FYSSFMVBTCSBIT-UHFFFAOYSA-N 479.989 5.965 0 40 JKAB COc1ccc(-c2nc(C)c(-c3cc(O)nc(SCC(=O)Nc4ccccc4C)n3)s2)cc1 33170116 VPEMDYMNAKBDCZ-UHFFFAOYSA-N 478.599 5.329 0 40 JKAB O=C(CN(Cc1csc(COc2ccc(F)cc2)n1)Cc1ccco1)Nc1ccccc1 40012141 XMYSYIQCWSOTRI-UHFFFAOYSA-N 451.523 5.095 0 40 JKAB CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccc(C(C)(C)C)cc1 45890942 UBHGBBNZCUNGMP-UHFFFAOYSA-N 468.233 6.214 0 40 JKAB CCCCN(C)CC1CCN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)CC1 48263725 IAGVSXAPUPWHLF-UHFFFAOYSA-N 499.750 5.200 0 40 JKAB O=c1c2c3c(sc2nc(SCCCOc2ccccc2Cl)n1-c1ccccc1)CCCC3 59182098 OZTYLFSOJMJLQD-UHFFFAOYSA-N 483.058 6.541 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 59477620 ZYCJXBUEEFZUAF-LVZFUZTISA-N 482.539 8.074 0 40 JKAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(C(C)C)c2)nc2ccsc2c1=O 67216357 ZIBGDHFRYDKARD-UHFFFAOYSA-N 465.600 5.310 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccccc3C(C)C)nc3ccsc3c2=O)c1 67217073 VFMBZNMHTWWHRQ-UHFFFAOYSA-N 463.628 5.918 0 40 JKAB Cc1cc2nnc(SCC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)n2c2ccccc12 89610818 TVIAUCABTGKWKX-UHFFFAOYSA-N 484.581 5.361 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccccc3OC)C2)c(OC)c1 95945243 WUDVJVGFUMYJNQ-SFHVURJKSA-N 485.334 5.059 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2ccccc2OCc2ccccn2)S1 96116658 GCEWQAZEMHAPKE-PGRDOPGGSA-N 464.591 5.167 0 40 JKAB CN(C)S(=O)(=O)c1ccc(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)cc1 96401696 NYPKNCWQUVPJLS-FIBFHYFLSA-N 499.636 5.374 0 40 JKAB C[C@H]1[C@H](C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@@H]6C(C)(C)[C@@H](O)CC[C@]6(C)[C@H]5C=C[C@@]4(OC2=O)[C@H]13 100145141 UVBLDLGZDSGCSN-RBMKHMKESA-N 454.695 6.540 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C2CC2)cc1 100427196 IWWCADKXPNGOOU-DJUQAAIZSA-N 478.592 6.964 0 40 JKAB Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccccc3)c2cc(=O)n1CC[C@@H]1C=Nc2ccccc21 100432792 NWAFOKGCCXMOKB-HSZRJFAPSA-N 474.564 5.200 0 40 JKAB Cc1ccc(S(=O)(=O)/N=c2/scc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1 100894513 OLHVAFDFEYWQTB-ZNTNEXAZSA-N 485.428 5.566 0 40 JKAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)N(C[C@@H](O)Cn1c3ccc(Cl)cc3c3cc(Cl)ccc31)C2=O 101143311 KHZYQDIAJQXNLP-GIIVHJRKSA-N 473.400 5.274 0 40 JKAB O=C(Oc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)c1 101466470 CSIIJKOWRCATDR-YHYVQYDKSA-N 494.374 6.286 0 40 JKAB CCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cccc(Br)c1 102929950 PSTMVULBPMLTKC-VWLOTQADSA-N 481.434 7.432 0 40 JKAB C[C@@H](NC(=O)CSc1nc2ccccc2c2nc(-c3cc4ccccc4o3)nn12)[C@@H]1C[C@H]2CC[C@H]1C2 107542018 VKOVWSWDNMQUCY-WKRCXCSHSA-N 497.624 5.724 0 40 JKAB COc1cc(C(=O)Nc2ccc(C)cc2C)cc(Br)c1OCc1ccc(C)cc1 109046767 XOFSVRXJSVGZNN-UHFFFAOYSA-N 454.364 6.214 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCC(=O)O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118929363 GFIJGEUKERLGTC-LVTDOFSJSA-N 460.699 6.468 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222579916 YDZUZRFRXOVAGE-PMERELPUSA-N 484.684 5.902 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 222800654 ZERNDSJARKREJY-HXUWFJFHSA-N 490.258 6.175 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 223181273 JVOPSGWBQMMEOL-AREMUKBSSA-N 495.088 5.907 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1C(C)C 223353268 AXKOBORBANJEAT-GOSISDBHSA-N 481.058 5.204 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 223409182 SXCVMYCDKAQBTC-DEOSSOPVSA-N 485.024 5.347 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 223481466 OUIQQFWYLRBZRB-AMGIVPHBSA-N 460.593 5.231 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 223527004 CYNUGSOKTNKTHE-QFIPXVFZSA-N 463.449 5.875 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3ccc(Sc4ccc(Cl)cc4)nc3)CCCC2)cc1 223984537 FEEHNWSCWIEPFR-UHFFFAOYSA-N 472.054 6.824 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)ccc1NC(=O)C(C)C 224100378 NBRLDTZDCSJAMK-RRPNLBNLSA-N 495.652 5.952 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccccc1Cl 224137899 JDUQWUTUKFXKOA-UHFFFAOYSA-N 454.929 5.029 0 40 JKAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)cc1 224613514 DZIRCTZOPFXCLL-RPBOFIJWSA-N 456.571 5.154 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1CSc1ccccc1 224657203 VPKYLNHFTCMIMT-UHFFFAOYSA-N 465.924 7.302 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 224667965 AALDKSPPNUNSMS-JOCHJYFZSA-N 481.489 5.806 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 224701592 CJUQHXDEMUXLAU-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccccc1C(C)(C)C)[C@H](C)C(=O)NC1CCCCC1 224702758 VRLHVOCNOZBRQY-JOCHJYFZSA-N 464.650 5.538 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 224915828 QJAHIZMAXOKSGZ-HHHXNRCGSA-N 493.022 5.721 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 224937264 WLQNYSHEVZAJNU-INIZCTEOSA-N 485.839 5.586 0 40 JKAB C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 224950151 ZGIMRUBBHLBYNV-OAQYLSRUSA-N 493.629 5.262 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 225033458 IPAKKRNFBVVCDR-VWLOTQADSA-N 464.650 5.619 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 225138566 PLGAOZICDIUGDA-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1C 225247880 WPRJSJPEIGWBTH-LJAQVGFWSA-N 498.667 5.771 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 225268785 VSRMUXMDLWHXIG-UHFFFAOYSA-N 455.970 7.287 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 225313845 XLZVBFLJNIPMBA-NDEPHWFRSA-N 456.630 5.402 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 225315710 JXADQMDYGVYUSB-ZWKOTPCHSA-N 481.489 6.116 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)Cc2ccc(-c3csc(-c4ccncc4)n3)cc2)cc1 225340662 SZUZOCPSMCZTQQ-UHFFFAOYSA-N 471.582 6.010 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c2ccccc2O1 225394235 HEJDLJCKIFBFJM-QHCPKHFHSA-N 478.614 5.324 0 40 JKAB O=C(Nc1ccc(CSc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225531836 AKMPBYAFKHVGFC-FQEVSTJZSA-N 484.618 5.157 0 40 JKAB Cc1cccc(-n2c(SCc3cc(C)ccc3C)nc3c(-c4ccccc4)c[nH]c3c2=O)c1 225541961 MVDNGUOAMYPRSC-UHFFFAOYSA-N 451.595 6.598 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(-c2ccccc2)c1)Nc1ccc(F)cc1 225602655 KTDBPBJXCQGXIB-CLJLJLNGSA-N 485.588 5.013 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(OC)cc1 225603492 NRVBUZBHCRRAHU-DVECYGJZSA-N 475.029 5.230 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 225701048 OKJVFKLNEWTQNN-QGZVFWFLSA-N 491.440 5.629 0 40 JKAB CC(C)Oc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225807158 KKMLNRGDVPBNED-UHFFFAOYSA-N 489.018 5.353 0 40 JKAB COc1ccc(-c2noc(CCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)n2)cc1 225822431 NAKUSJHKMCMVFB-UHFFFAOYSA-N 461.905 5.201 0 40 JKAB FC(F)(F)c1cc(N2Cc3ccccc3C2)nc(NC(=S)NCc2ccccc2Cl)n1 225938651 QXGQNHUZSSYFOW-UHFFFAOYSA-N 463.916 5.156 0 40 JKAB S=C(Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1)NC1CCCCC1 226008885 PPJCLZPYIHQHDC-UHFFFAOYSA-N 459.619 5.451 0 40 JKAB C[C@H]1S[C@@]2(C(=O)Nc3ccc(Br)cc32)N(c2ccc(Cl)c(Cl)c2)C1=O 226756875 IFJAVJHJQUUTPB-RBHXEPJQSA-N 458.164 5.029 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)c1ccccc1 245242018 WXPROVOMHYNFTO-DJEUVYKJSA-N 498.663 7.400 0 40 JKAB CCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1 260808174 GLYLQFSSUNJYGQ-UWJYYQICSA-N 479.042 5.002 0 40 JKAB COc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1NC(=O)c1ccccc1F 408585681 IBBOZXQLALYRTP-UHFFFAOYSA-N 490.556 5.155 0 40 JKAB COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)ccc1OCc1ccc(Cl)cc1Cl 408631509 JVPLTUGYLZNFOM-LSCVHKIXSA-N 467.330 5.490 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(Sc3ccccc3)o2)C(=O)O)n[nH]1 408632603 RUQDJCWTGDGFBD-PDGQHHTCSA-N 485.974 6.096 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nn2-c2ccccc2)c1 408697245 HZYKSFXSEOYPIB-UHFFFAOYSA-N 475.390 6.381 0 40 JKAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)c1 408703632 VAABJIHRAAIRCY-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB C[C@@H]1CCCC[C@H]1N1[C](Nc2ccccc2)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O 408815687 XWLRQZLSHXMAQW-CLFKFXSOSA-N 487.601 6.699 0 40 JKAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1sc2cc(Cl)ccc2c1Cl)c1ccccc1 408845113 OMKVQRKGYACJQV-UHFFFAOYSA-N 481.360 6.109 0 40 JKAB CCOc1c(Br)cc([C@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1OC 408975427 KATSXYLOIXUBRG-QGZVFWFLSA-N 492.420 5.292 0 40 JKAB O=C(Oc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccc2ccccc2c1 408976370 QVCBSXXRWDZCGJ-UHFFFAOYSA-N 452.513 7.336 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCC(=O)Nc1ccccc1 409003559 SQDNKHRIBFOXPB-UHFFFAOYSA-N 489.597 5.749 0 40 JKAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)O1 409004716 QCTBTIVRRKSFOY-FBHDLOMBSA-N 488.754 6.579 0 40 JKAB CSc1cccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 409026867 BJHMLAATXSUUEK-UHFFFAOYSA-N 475.035 5.513 0 40 JKAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(Cl)ccc4C)o3)C2=O)cc1 409088238 KMOYDRQWJUZYGK-LPYMAVHISA-N 496.972 5.982 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccccc2)cc1C 409105267 LWXWWPDJOIAXTQ-UHFFFAOYSA-N 483.424 6.589 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1 409107624 SPTZSHQGMPRYJZ-UHFFFAOYSA-N 479.831 5.748 0 40 JKAB Cc1cccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)c1 409176466 OEXPZOFZPFDOEH-MUUNZHRXSA-N 470.952 7.008 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OCc1ccccc1Cl 409205533 PANITCFJSAVCQF-WSDLNYQXSA-N 482.363 6.624 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(Cl)c(Cl)c1 409231586 LMFBBNMGQHNCPG-UHFFFAOYSA-N 477.413 5.086 0 40 JKAB COc1cc(-c2nc(O)c3ccccc3n2)cc(Br)c1OC(=O)c1ccc(C)cc1 409263189 AYFSKSRSBZMXAO-UHFFFAOYSA-N 465.303 5.301 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O 409363320 VWMQBBIIHFYJBU-OEAKJJBVSA-N 460.555 5.530 0 40 JKAB COC(=O)c1cc([C@H](O)CNC(C)(C)C)cc(OCc2ccccc2)c1OCc1ccccc1 504312455 JDRUSSISASFFAN-XMMPIXPASA-N 463.574 5.053 0 40 JKAB in-vitro CC(C)CN1Cc2ccccc2CC2(CCN(C(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)CC2)C1=O 585105809 PBCOWHITXIJGLE-LOSJGSFVSA-N 465.037 5.293 0 40 JKAB CCCc1nc(COc2ccc(Cc3ccccc3)cc2)c(C(=O)O)cc1-c1ccccc1F 585265222 JIKZMOKRXRPWKV-UHFFFAOYSA-N 455.529 6.708 0 40 JKAB CC(C)N1CCOc2ccccc2CCCCC2(CCN(Cc3ccc(Cl)cc3)CC2)C1=O 643563692 MGDITGZUWBTJNK-UHFFFAOYSA-N 469.069 5.965 0 40 JKAB COc1ncccc1CN1CC[C@H]2CC(=O)Nc3cc(-c4ccccc4)ccc3OCC[C@H]2C1 1534646960 YHNCHWUEBDNGIN-GOTSBHOMSA-N 457.574 5.007 0 40 JKAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3n2)cc1 848709 MZRVRIVLHXEQST-UHFFFAOYSA-N 480.368 5.874 0 40 JKAB COc1ccc(/C=C(/NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)N2CCCCCC2)cc1OC 851212 HPNCRNZKRJHJAM-PTGBLXJZSA-N 464.606 5.175 0 40 JKAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCc2ccccc21 866834 WTIVDHIAXKANES-FXAWDEMLSA-N 495.332 6.443 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1cc(C(F)(F)F)ccc1Cl 873118 QWPKHRKAVYXOCU-UHFFFAOYSA-N 493.898 5.384 0 40 JKAB Cc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)cc1F 1332026 IFKMJYNFFVJMEV-DEOSSOPVSA-N 476.458 5.229 0 40 JKAB Cc1cc(-c2ccc(N3C(=O)CC4(CCCC4)C3=O)c(C)c2)ccc1N1C(=O)CC2(CCCC2)C1=O 1568793 FKNISYRCQJINLY-UHFFFAOYSA-N 484.596 5.618 0 40 JKAB CCc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1 1913204 LTVALOCZYUSDJV-UHFFFAOYSA-N 460.429 6.447 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 1954103 RYVUIKDYVQOVOL-UHFFFAOYSA-N 491.897 5.522 0 40 JKAB COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)c1sc2cc(F)ccc2c1Cl 2088386 CAMDJTBHGIZCIN-UHFFFAOYSA-N 473.978 7.078 0 40 JKAB O=C1OC(c2cccs2)=N/C1=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 2092528 DGWIEONHVOJRMU-XQNSMLJCSA-N 467.546 6.251 0 40 JKAB CCOC(=O)c1c(C)n(CCCCn2c(C)c(C(=O)OCC)c3cc(O)ccc32)c2ccc(O)cc12 2193398 KVJWGOMPJVWOAJ-UHFFFAOYSA-N 492.572 5.458 0 40 JKAB COc1ccc(-c2cn3c(C(=O)Nc4ccccc4Cl)c(-c4ccccc4)c4c3n2CCCC4)cc1 2203266 XZVGOIOCGWFOMX-UHFFFAOYSA-N 496.010 7.325 0 40 JKAB CCC(=O)N(CC[C@@H](c1ccc2c(c1)OCO2)c1ccccc1OC)Cc1ccc(OC)c(OC)c1 2212194 OUOWUZLKTLOSQN-QFIPXVFZSA-N 491.584 5.402 0 40 JKAB biogenic CCCc1nc2sc3c(SCC(=O)N[C@@H](C)Cc4ccccc4)ncnc3c2c2c1CCCC2 2247556 HEKHNCMUYYHLCN-KRWDZBQOSA-N 490.698 5.910 0 40 JKAB O=c1c2c3c(sc2nc(SC(c2ccccc2)c2ccccc2)n1C1CCCCC1)CCCC3 2275401 BTTFKCVMNBCHLJ-UHFFFAOYSA-N 486.706 7.724 0 40 JKAB COc1ccc(-c2oc3ncn4nc(-c5ccc(N(C)C)cc5)nc4c3c2-c2ccc(OC)cc2)cc1 2368397 YPCZZUZBEWFLRL-UHFFFAOYSA-N 491.551 5.955 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2cccc(OC)c2)cc1 2373004 YXWCCWCZZRFNRP-JWQCQUIFSA-N 484.581 5.199 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1 2403151 HEKOFOPJOXTHTD-RUZDIDTESA-N 488.971 6.550 0 40 JKAB CCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccccc4)ccc3c2=O)cc1 2408480 JMGTYPCUTQZCBO-UHFFFAOYSA-N 498.409 6.000 0 40 JKAB biogenic CCCCCCn1nc(C(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)c2ccccc2c1=O 2618903 DVLXVSOKNSKHBE-UHFFFAOYSA-N 489.572 5.076 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccnc1 2628261 QGJCSROQLSULSX-UHFFFAOYSA-N 455.587 5.134 0 40 JKAB CCCCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1 2633552 WIEHPQGXKRZDNX-UHFFFAOYSA-N 468.932 5.615 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1OC 2645798 IZEALLCVQLFPCX-UHFFFAOYSA-N 469.307 5.510 0 40 JKAB CCc1ccc(C(=O)c2cnc3cc(OC)c(OC)cc3c2S(=O)(=O)c2ccc(F)cc2)cc1 2693154 SACKPSFTSGDWDD-UHFFFAOYSA-N 479.529 5.017 0 40 JKAB C[C@H]1CN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)C[C@H](C)O1 2714503 HNMRMARKQQNNSH-IRXDYDNUSA-N 463.379 5.464 0 40 JKAB O=C1CN(C(=O)c2cc(Br)ccc2Cl)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1 2724597 HYKRQHGQUYZQIJ-NRFANRHFSA-N 490.184 5.940 0 40 JKAB CCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)sc2c1CC[C@H](C)C2 2736509 FAIOSKZEXXEWHV-IBGZPJMESA-N 498.648 7.216 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4cccc(COc5ccccc5Cl)c4)cc3)sc2c1 2762396 UZNQNRIMCSZPFR-UHFFFAOYSA-N 485.008 7.756 0 40 JKAB CCCCCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 3093073 ICRGNQKDFKXDEH-XQOSCOKLSA-N 451.566 6.042 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1 3206667 KTZLAPZLXVFXMC-UHFFFAOYSA-N 451.364 6.251 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3n2)cc(OC)c1OC 3213140 RICFUAMDKSPOKF-UHFFFAOYSA-N 456.498 5.383 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)sc2c1CCCC2 3240587 GGGBAZZMPGGMNS-UHFFFAOYSA-N 482.587 5.066 0 40 JKAB Cc1nc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(Cl)cc1Cl 3417911 SXIUUVRKDKKJDG-UHFFFAOYSA-N 482.396 5.947 0 40 JKAB aggregator Cc1ccc(Cn2nc(C)c3cc(C(=O)Nc4cc(Cl)ccc4Oc4ccccc4)sc32)cc1 3439969 FHSBMZGVHJMGBY-UHFFFAOYSA-N 488.012 7.461 0 40 JKAB COc1ccc(N(C(=O)c2ccccc2)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1 4017383 XQVRXKGSINQHJN-UHFFFAOYSA-N 456.586 6.300 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)C(c1ccccc1)c1ccccc1 4123081 BCUIJWXPZRKNDI-UHFFFAOYSA-N 475.592 5.420 0 40 JKAB COc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)c2ccc(OC)c(OC)c2)cc1 6074593 GMQOWKMRHLATGI-XMMPIXPASA-N 496.629 5.072 0 40 JKAB COc1ccc(-c2cc3ccccc3n2C[C@@H](O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)cc1 8432068 INJJFSMECUVHCS-NDEPHWFRSA-N 499.614 6.909 0 40 JKAB CCCS(=O)(=O)c1c(Nc2c(C)cccc2CC)sc(C(=O)c2ccc(C)cc2)c1N 8756716 CCQRLWTZTCQWQE-UHFFFAOYSA-N 456.633 5.668 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](Nc2ccccn2)c2ccc(C(F)(F)F)cc2)c1C 8763396 BEJQXBHUXJIXPG-OAQYLSRUSA-N 471.504 6.826 0 40 JKAB Cc1nc(-c2cccc(NC(=O)CSc3nnc(-c4ccccc4Br)[nH]3)c2)cs1 8767220 YXUXTPHGQHMRLG-UHFFFAOYSA-N 486.420 5.397 0 40 JKAB COc1ccccc1[C@H]1CC(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)=NN1C(C)=O 8774941 IIFNIYLYRXJJCG-XMMPIXPASA-N 451.526 5.210 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1F)c1ccc(Cl)cc1 8810114 CXDKROJAIIZPIK-UHFFFAOYSA-N 486.996 5.375 0 40 JKAB Cc1ccc(C2=NN(C(=S)NCc3ccccc3)[C@H](c3cc4cccc(C)c4nc3Cl)C2)cc1 8837977 XYGHUKXCCZLUIL-VWLOTQADSA-N 485.056 6.731 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c(F)c1F 8900141 GZPQWIUOBPKOOS-UHFFFAOYSA-N 485.220 6.619 0 40 JKAB CCOC(=O)c1ccc(-c2ccc([C@H]3N=C(O)c4c(sc5c4CCN(C(=O)OCC)C5)N3)o2)cc1 8921710 GUJPAYWGXFEYSL-NRFANRHFSA-N 495.557 5.128 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)c(C)c1 9158530 VFGVPJFOWZWFSG-NXCFDTQHSA-N 454.570 5.652 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccc(N(C)C)cc4)nc13)O2 9161276 NBDHQMSMWIEKBK-RUZDIDTESA-N 499.578 5.637 0 40 JKAB COc1ccc(-n2c(SCc3nc(-c4ccccc4C)no3)nnc2-c2ccccc2)cc1 9184997 FPAYLNDZPFMYRP-UHFFFAOYSA-N 455.543 5.594 0 40 JKAB CCOc1ccccc1C(=O)CSc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12 9347669 AAFCTKOYZIDCTQ-UHFFFAOYSA-N 451.979 6.040 0 40 JKAB Cc1cc(C)cc(OCCn2cc(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)c1 9459368 ANVWHFUOJJEUIK-QQXSKIMKSA-N 465.578 5.107 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(C)cc1 9461747 HCTXSTUVPAZHPI-BJKOFHAPSA-N 456.546 6.007 0 40 JKAB O=C(COc1cccc2ccccc12)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 9492348 CDIQCLZMKSGIEI-UHFFFAOYSA-N 466.946 5.312 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 9495123 ZEHOWCIMJHQLMY-UHFFFAOYSA-N 482.540 5.041 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@H]1c1ccc(F)cc1 9500359 SNMFLFNLJLXUFE-DQEYMECFSA-N 470.573 6.316 0 40 JKAB Cc1ccccc1C(=O)N[C@H](c1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1C)C(C)C 9601068 WBWZNNYAWLECLO-QHCPKHFHSA-N 479.650 5.105 0 40 JKAB CCc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc(-c2ccccc2)c1C 9635653 CETJQGQUNCLJHZ-UHFFFAOYSA-N 475.013 7.444 0 40 JKAB CCc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc(CC)ccc32)cc1 9855897 NXVGQWVWWRVFTM-UHFFFAOYSA-N 452.554 5.304 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(OCc3cccc(C)c3)cc2)n2ncnc2N1 9934715 XRCAPOPSEZWTDV-VWLOTQADSA-N 485.975 5.747 0 40 JKAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 11119730 GFSUHGIAYYNAAC-UHFFFAOYSA-N 494.922 5.736 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3cccc4c3CCCC4)c3ccccc3C2=O)cc1 12311976 PNIPFDWYFOUEIN-BWAHOGKJSA-N 466.537 5.382 0 40 JKAB CC(C)(C)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C(C)(C)C)C3 12364967 WOQZZZJLMFKBKV-MRXNPFEDSA-N 483.703 5.605 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc2c3ccccc3nc(-c3ccccc3)n12 12412506 ALJVRXGKYFOLFY-UHFFFAOYSA-N 455.543 5.074 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3ccc(F)cc3)(Oc3ccccc3)C(C)(C)C)ccc21 12492183 GFYGQGSWQXWYIB-PGUFJCEWSA-N 484.555 8.904 0 40 JKAB Cc1ccc([P@@](=Nc2ccccc2C(=O)O)(N2CCN(c3ccccc3F)CC2)C(C)(C)C)o1 12524347 NYKWEMQTAYRBBF-UUWRZZSWSA-N 483.524 6.119 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CC=C(c2ccccc2)CC1)c1ccccc1Cl 12569701 ACLDULGCODEJFI-HHHXNRCGSA-N 483.999 5.478 0 40 JKAB Cc1ccc([C@H](OC(=O)c2cc3cc4ccc(C)cc4nc3s2)C(=O)NC2CCCC2)cc1 12636034 PFBAASDIKFXNCN-DEOSSOPVSA-N 458.583 6.023 0 40 JKAB Cc1nn(-c2ccccn2)c2nc(-c3cccs3)cc(C(=O)NCc3cccc(Cl)c3)c12 12651119 SDRXAPJQKRXMBJ-UHFFFAOYSA-N 459.962 5.436 0 40 JKAB O=C(c1cccc(OC(F)F)c1)N1CCN(C(=O)[C@H]2CCCC[C@H]2c2nc3ccccc3s2)CC1 12742067 RBUNPJZBPXSJHU-UXHICEINSA-N 499.583 5.156 0 40 JKAB CC(=O)N(c1nc(/C=C2\N=C(c3ccc(C)c(C)c3)OC2=O)cs1)c1ccc(F)cc1F 12869743 NVWMUJVXBAXRLT-GRSHGNNSSA-N 453.470 5.067 0 40 JKAB CCOc1ccccc1N(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13025788 UQOZRULJODXJAJ-XMMPIXPASA-N 450.510 5.264 0 40 JKAB CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1 13037902 AODNXWQFOYJWCZ-UHFFFAOYSA-N 457.958 5.139 0 40 JKAB O=C(COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)c1ccc(Br)cc1 13038746 JPRZNSFVZPMQAJ-MQVJKMGUSA-N 455.439 5.178 0 40 JKAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)N2CCCC2)cc1 13058001 RTVUVSCCADMYLQ-MUUNZHRXSA-N 466.585 5.115 0 40 JKAB C[C@H](Sc1ncnc2sc3c(c12)CCC3)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 13108034 HYHRDLHREXZPQD-LBPRGKRZSA-N 462.625 5.998 0 40 JKAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4nc5ccccc5s4)n12)CCCC3 13499916 XNBPRPQZPJXANY-UHFFFAOYSA-N 480.644 5.121 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@]1(/C=C/c2ccccc2)CC(=O)N1c1ccc(Br)cc1 13591950 WIHIUFBUSNOCLG-OXVFXORMSA-N 475.386 5.894 0 40 JKAB Cc1ccc(-n2nc(-c3ccccc3)c3c2NC(=O)CS[C@H]3c2ccc(Br)cc2)cc1 13804230 VQWXASRNRASXLN-DEOSSOPVSA-N 490.426 6.385 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccc(C)cc1Cl 14275533 QFJAZXULHGEUTQ-UHFFFAOYSA-N 494.016 6.715 0 40 JKAB C[C@@H]1CCC[C@H](NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)[C@@H]1C 14356440 JMAJSYOEYREZQO-YVHKJVDXSA-N 494.064 6.102 0 40 JKAB O=C(CCc1c[nH]c2ccccc12)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 14357251 GONKCPLSWCNHKE-QHCPKHFHSA-N 475.932 5.268 0 40 JKAB O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cccc(CN2CCCC2=O)c1 15611261 YKKYBFGMCBZEQX-UHFFFAOYSA-N 481.474 5.332 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C(=O)c2c(C)c(C3=CCCCC3)c3ccccn23)cc1 15906063 WVCSARWZLBFHII-UHFFFAOYSA-N 450.604 5.467 0 40 JKAB COc1ccccc1NC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CC[C@@H](C(C)(C)C)C2 15946081 NZTPXGOWZYFJGB-GOSISDBHSA-N 483.678 5.584 0 40 JKAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1 16742507 WEZYSXJAUNQDSL-JOCHJYFZSA-N 475.570 5.662 0 40 JKAB CCOC(=O)[C@@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 16758027 KNFTXWQKJPKSGV-MRXNPFEDSA-N 451.979 6.093 0 40 JKAB Cc1ccc(C)c(-n2c(-c3ccccc3)nn(CC(=O)Nc3cccc4ccccc34)c2=S)c1 16769756 DTSDAUUORVLYSP-UHFFFAOYSA-N 464.594 6.479 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 16788877 JLPIMYPNRNRYSR-UHFFFAOYSA-N 499.423 6.371 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)cc1 16807889 OTVIPBUEUSFTBV-UHFFFAOYSA-N 474.586 5.381 0 40 JKAB Cc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)n2)cc1 17042759 JYSKRKMALCJJPY-UHFFFAOYSA-N 458.953 6.878 0 40 JKAB CCOc1cccc(CNc2cccc(-c3nc4ccccc4o3)c2)c1OCc1ccccc1Cl 19593940 BSQKWPHUXCDPMX-UHFFFAOYSA-N 484.983 7.738 0 40 JKAB Cc1ccccc1-n1nnnc1[C@@H](NCCc1c(C)[nH]c2ccccc12)c1ccc(Cl)cc1Cl 19848415 NCEFEJFSKAXWRR-VWLOTQADSA-N 491.426 5.989 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)CSc4ccccc4)cc3n2)c(C)c1 20611074 PMINHLRYVYJZTI-UHFFFAOYSA-N 459.619 5.614 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 22274216 XXUHCYQACBHZNY-UHFFFAOYSA-N 450.947 5.327 0 40 JKAB COc1ccc(-c2nn(Cc3ccc(C)cc3)c(-c3ccc(OC)cc3)c2Br)cc1 22572000 WLYNPSKXMQEVFS-UHFFFAOYSA-N 463.375 6.354 0 40 JKAB CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(F)cc4)cc3Cl)CC2)cc1 22755676 KNFSFRASZPUZFZ-UHFFFAOYSA-N 495.982 5.483 0 40 JKAB CCc1nc2sc([C@H](c3ccc(Cl)c(Cl)c3)N3CCN(c4ccccc4)CC3)c(O)n2n1 22854584 KGDFLOCBHZUFIT-FQEVSTJZSA-N 488.444 5.277 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@H]1CCCO1)c1nc2ccc(Cl)cc2s1 22889764 UWFXWEWETBZRAZ-OAHLLOKOSA-N 488.396 6.392 0 40 JKAB Cc1noc(C)c1COc1ccc(CC(=O)N[C@H](c2ccccc2)c2ccc(OC(F)F)cc2)cc1 23323698 OXKMDDBCZNUERB-HHHXNRCGSA-N 492.522 5.920 0 40 JKAB COC(=O)c1ccoc1CSc1nnc(COc2ccccc2Cl)n1-c1ccccc1 24103667 KWXZNHPBBVCMDA-UHFFFAOYSA-N 455.923 5.172 0 40 JKAB Cc1cc(C)cc(N(C(=O)CCn2cnc3sccc3c2=O)c2nc3ccccc3s2)c1 24951130 HIGXASMBWXUQKK-UHFFFAOYSA-N 460.584 5.440 0 40 JKAB COc1cccc([C@@H]2CN[C@@H](c3ccc(C(F)(F)F)cc3)c3[nH]c4ccccc4c32)c1OC 25461658 LYEMGMUNUMROOV-CVDCTZTESA-N 452.476 6.028 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(Br)cc1)C2=O 26570920 USYILRBKYRYHRW-IGBFYBLQSA-N 455.436 6.335 0 40 JKAB biogenic COc1cc(CN(C(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)c2ccccn2)cc(OC)c1OC 27661998 IGQVXMXPKUPCNV-SFHVURJKSA-N 484.980 5.378 0 40 JKAB CCCCc1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)cc1 28209191 TXTVPHTYKFDJQY-UHFFFAOYSA-N 496.629 6.460 0 40 JKAB O=C(COc1ccccc1Cl)Nc1nn(Cc2ccc(Cl)cc2)cc1Br 28226730 RDYSERRVRDQIDE-UHFFFAOYSA-N 455.139 5.018 0 40 JKAB CC(C)OCCCn1c(SCc2csc(-c3ccccn3)n2)nc2ccccc2c1=O 29077666 KWBNWAYBPVCVFR-UHFFFAOYSA-N 452.605 5.022 0 40 JKAB O=C(NCc1ccccc1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 32636382 KOMYQTQVOIBQSI-ZXVVBBHZSA-N 482.967 6.220 0 40 JKAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccccc1-c1ccc(Cn2cccn2)cc1 32906376 QQBGKSRAKJCUBN-UHFFFAOYSA-N 450.586 5.124 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2s1)Nc1ccccc1F 33018353 IIKXYPKPHLXQCK-UHFFFAOYSA-N 486.981 6.464 0 40 JKAB CCc1ccc(-c2ccc(SCc3nc(-c4ccccc4Br)no3)nn2)cc1 33021988 RBWDIOLYCMHLEX-UHFFFAOYSA-N 453.365 5.811 0 40 JKAB COc1ccc(S(=O)(=O)c2c(Nc3ccccc3F)sc(C(=O)c3ccc(C)cc3)c2N)cc1 33058437 BKJBTBVGOUZEKO-UHFFFAOYSA-N 496.585 5.594 0 40 JKAB CCc1cccc(C(C)(C)C)c1NC(=S)N/C=C(/c1ccccc1)[S@@](=O)Cc1ccccc1 33382978 FAQVSTDZNOROOV-FNTRMAGGSA-N 476.711 6.780 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1cccc(OCc2ccccc2)c1 33668899 KRCBJJALLNTIDJ-UHFFFAOYSA-N 466.006 5.646 0 40 JKAB Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2ccc(C)c(C)c2)cc1 34721469 NCOXQXUMJHPECR-UHFFFAOYSA-N 486.641 6.119 0 40 JKAB CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@]12C 35000719 KWAMDQVQFVBEAU-ASOIATIHSA-N 450.575 5.418 0 40 JKAB biogenic,in-vitro CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc(Cl)cc2)[C@H]2CSCN21 35374542 RJGKIQRTYIVUHE-CHQSNSNVSA-N 490.028 5.116 0 40 JKAB O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(F)cc1)Nc1nccs1 44087183 BKACUMFWOBMKQH-UHFFFAOYSA-N 489.395 5.628 0 40 JKAB Fc1ccc(CSc2ncc(-c3ccc(Br)cc3)n2-c2cccc(Cl)c2)cc1 44087451 YYCJVDOKEXKGTR-UHFFFAOYSA-N 473.798 7.387 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3Cl)c2)cc1 44899965 MLKAFCXSNNIPIM-UHFFFAOYSA-N 485.005 5.492 0 40 JKAB CCc1ccc(CNC(=O)[C@@H]2CCCN(c3nc4c(-c5ccc(C)cc5)csc4c(=O)[nH]3)C2)cc1 49421276 OIIULFAVYYWQPJ-JOCHJYFZSA-N 486.641 5.055 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1 57317114 XVWGXPDFRAZNHS-UHFFFAOYSA-N 465.981 5.547 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)n1)c1ccc2ccccc2c1 57740350 LMYHQULREAOJIX-UHFFFAOYSA-N 465.534 5.745 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nc2c(-c3ccccc3)c[nH]c2c1=O 67239985 ZQIZJHWGQBRYAC-UHFFFAOYSA-N 492.910 5.332 0 40 JKAB CCc1ccc(-n2cc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)c3ccccc3c2=O)cc1 96324367 WQZQRXNWBBTXEZ-UHFFFAOYSA-N 477.442 6.169 0 40 JKAB Cc1ccc(N2C(=O)N(C(=O)c3ccccc3Br)[C@H]3C[C@@]2(C)Oc2ccccc23)cc1 100034360 IXDUEVGFDZSVMZ-SQJMNOBHSA-N 477.358 6.080 0 40 JKAB CC(=O)[C@@H](Cc1c(Cl)cccc1Cl)C(=O)c1cn(-c2cc(Cl)cc(Cl)c2)nn1 100325750 ODBNKTGACIPYAO-CQSZACIVSA-N 457.144 5.512 0 40 JKAB O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl 101354207 ACNBMDDYYLKJFJ-UHFFFAOYSA-N 471.866 5.855 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccc(F)cc4)C3=C(O)C2)cc1 101450669 BKBUFVXDVCDGQC-MMTVBGGISA-N 456.517 6.404 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(O)=C2[C@H]1c1ccc(OC(C)C)cc1 101503069 YAMMNVMSKITVFS-WBBHLRKXSA-N 480.608 7.352 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@@H](c3ccc(F)cc3)C2=C(O)C1 102926669 CWLDVHJQUXRFQS-NDEPHWFRSA-N 454.545 6.861 0 40 JKAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2 103083295 CRNNRWVMHYTFEX-VKAVYKQESA-N 464.546 6.304 0 40 JKAB Cc1c(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc2n1Cc1ccccc1F 106690715 RATRVWUHWRZXDM-QFEZKATASA-N 474.532 6.513 0 40 JKAB O=C1S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)N1Cc1ccccc1F 106697665 JSAPOEDVEFZUKK-NSIKDUERSA-N 487.144 5.293 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2cc(Cl)cc(Cl)c2)cc1 197665053 PRTUCDQORLOVBK-UHFFFAOYSA-N 477.413 5.753 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 222732663 PIBPFSYLPNHNEF-MRXNPFEDSA-N 453.435 5.007 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 223084894 ZANSSCXVJZOSTI-RUZDIDTESA-N 481.061 5.349 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 223089429 BELXFDDOKIBAKM-DLBZAZTESA-N 451.007 5.293 0 40 JKAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223278920 UWHMEVMDBOSSLS-NDEPHWFRSA-N 472.629 5.184 0 40 JKAB O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223495579 RVMBZRHKAPNABF-WJOKGBTCSA-N 494.610 5.887 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 223561791 JCNCBRPPFQDVCL-FQEVSTJZSA-N 451.394 5.096 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 223567650 FVOZFVKZZPZCGE-LJQANCHMSA-N 495.483 5.285 0 40 JKAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223666777 BFEGFKUOTFMUNL-NHCUHLMSSA-N 474.007 5.015 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)OC)c3)o2)cc1 223841981 KHQWUQMVIBLAQC-UIOOFZCWSA-N 499.592 5.704 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c(C)n1C(C)C 223929660 QXIBWOCOPGCCIZ-CLJLJLNGSA-N 475.662 5.095 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 223991051 WFOZPKOCPTZLEO-HSZRJFAPSA-N 477.070 5.306 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)c1cccc(Cl)c1Cl 224072768 AMPARBATPPJNKM-UHFFFAOYSA-N 469.434 5.270 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224256875 XWJTURUPOVFQJK-AREMUKBSSA-N 477.048 5.746 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)c1 224316311 WEJGDYUIWLMKEJ-LOSJGSFVSA-N 469.566 5.834 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 224324427 CNWHWLHRWVFXRL-QFIPXVFZSA-N 465.396 5.541 0 40 JKAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)cc1 224408959 NCYVYNWSKPVZKQ-LOSJGSFVSA-N 458.562 5.587 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1Cc1ccncc1 224456417 AKMNREYYDFFMQE-LOSJGSFVSA-N 474.033 5.774 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 224467049 SNZRFDUMUROYFE-FQEVSTJZSA-N 471.812 5.278 0 40 JKAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1COc1cccc(Cl)c1 224491857 BTXJMJGFVIQCJN-UHFFFAOYSA-N 464.005 6.413 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224641144 DKCHJPNDBKVTFY-HSZRJFAPSA-N 461.433 5.445 0 40 JKAB CCC1(CC)C[C@H](NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c2ccccc2O1 224713414 GWBKGLLPTLBPPB-QHCPKHFHSA-N 472.651 5.048 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)c1 224851143 DGHJIJANZJHQTA-JWQCQUIFSA-N 475.545 5.675 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c(Cl)c1 224997524 ZQGVHMMPTHONJP-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 225057268 XTKQPUHBGLRGII-QZTJIDSGSA-N 465.034 5.353 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1 225256151 CSBTXRMBNKGDMV-QGZVFWFLSA-N 495.458 5.155 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 225285717 NYZXDZLPGJXBAJ-IRXDYDNUSA-N 497.488 5.567 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 225625005 CBOYUKJEJUKHHN-SFHVURJKSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 225635639 REMIJEVFPJXTJN-CPJSRVTESA-N 457.058 6.118 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)c1 225640999 FXWCHXHKNZZMDS-RTWAWAEBSA-N 457.024 5.106 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1OC 225668578 LSVPJLUHLVDWFE-UZLBHIALSA-N 481.420 5.103 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)ccc1Cl 225741490 HSTQKNJNQWPDPT-HHHXNRCGSA-N 493.047 5.440 0 40 JKAB COc1ccc(C2(NC(=S)Nc3ccc(Br)c(Cl)c3)CCCC2)cc1OC 225859825 WHZKIAGIIUTCLA-UHFFFAOYSA-N 469.832 5.876 0 40 JKAB Cc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3cccc(Oc4ncccn4)c3)C2)c1 257228800 FVGYMZDCCDQVLY-NRFANRHFSA-N 467.529 5.179 0 40 JKAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OCC)n(C[C@@H](O)CC)n1 257258987 KWJJXVGWBOMSNS-FQEVSTJZSA-N 466.578 5.193 0 40 JKAB Cc1ccc(C)n1-n1c(CCCN2C[C@H](C)C[C@@H](C)C2)nnc1CCCN1[C@@H](C)CCC[C@H]1C 260574141 OOEVQRCUPGNGNF-YCAMKHIRSA-N 468.734 5.114 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(CC)cc2)c2ccc(C)cc2)cc1 260790646 FOXHEMGLQFMOCF-OAQYLSRUSA-N 480.630 5.029 0 40 JKAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 408553257 PMEADEWFEWRTOG-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408559277 YYLOBWNLAIJFJN-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB CCc1s/c(=N\C(=O)c2ccccc2Br)n(CC)c1-c1ccc(Br)cc1 408562748 RYSQJOBDCQLVKF-ATJXCDBQSA-N 494.252 6.065 0 40 JKAB CC(C)CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cc(Cl)ccc21 408605455 KFVUTRQVPVAKQJ-UHFFFAOYSA-N 495.794 5.086 0 40 JKAB CC(C)Oc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 408622157 URPOJBMWYLYEAU-UHFFFAOYSA-N 458.967 5.205 0 40 JKAB COc1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c(OC)cc1Cl 408627257 YTRCLBLBNWICLK-UHFFFAOYSA-N 488.993 5.336 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)ccc1OCc1cccc2ccccc12 408632267 PKYUKYAEKRVVHU-HAHDFKILSA-N 476.554 5.981 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3)c(C)c2)cc1C 408675037 PMTPFHWVEWITOA-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3C)n2)cc1 408699923 XFZSNUCWIIHTLE-UHFFFAOYSA-N 475.390 6.128 0 40 JKAB COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(SC)cc3)cc2)cc1Cl 408703566 SWQNABYNUWOWRL-UHFFFAOYSA-N 477.007 5.148 0 40 JKAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1 408922468 BEOZMYPFORSFRS-RIYZIHGNSA-N 456.951 5.110 0 40 JKAB CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)c1C 408982262 JGRNDECYWYWWMS-WOJBJXKFSA-N 492.666 6.396 0 40 JKAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1)c1ccc(Cl)cc1 408996029 GPEXKUXPIAQFQN-IBGZPJMESA-N 498.362 5.351 0 40 JKAB CC(C)c1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 409003992 NJHAHJOHUZQWRN-UHFFFAOYSA-N 491.440 5.946 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(Br)cc1OCc1cccc(C)c1 409012822 LDIHSOTUXPMBRD-CIAFOILYSA-N 493.357 5.442 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1 409099325 LBUIUCMHCYTAHF-UHFFFAOYSA-N 487.387 6.035 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4ccc5ccccc5c4)cc3)C2=O)c1 409100682 WDXSPWFMXPJMGH-WPWMEQJKSA-N 491.547 5.259 0 40 JKAB CCCc1sc2nc(SCc3ccc(Cl)c(Cl)c3)n(-c3ccccc3)c(=O)c2c1C 409110017 PNTJPYVIUXXHJP-UHFFFAOYSA-N 475.466 7.307 0 40 JKAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 409118190 NJSJRGONUBTFSN-GDJIYFAZSA-N 487.625 5.241 0 40 JKAB CCOc1cc(OCC)c(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 409145894 QHQILEVWIRMQTA-LJQANCHMSA-N 498.826 5.707 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2CC)cc1 409164267 FVWNJMZGBDAVTO-UHFFFAOYSA-N 452.624 5.602 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)ccc1OC(C)C 409184350 WHKCJASQNFSCCP-HYARGMPZSA-N 468.575 5.110 0 40 JKAB COc1cc(CNc2ccc(Br)cc2)ccc1OCc1ccc(Br)cc1 409206752 XDODLIHBJGDLKS-UHFFFAOYSA-N 477.196 6.411 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C1=O 409218160 YYWGVHBZTCGDFV-UDWIEESQSA-N 494.396 5.952 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 409238142 CHYYUAFKDGZNFD-ZVHZXABRSA-N 490.987 6.027 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O)Nc1ccccc1Br 409329174 DLAWYPGGFXECDQ-UNOMPAQXSA-N 483.343 5.384 0 40 JKAB CCn1c(COc2ccccc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21 409385430 LTPGNXPGRGJPJD-UHFFFAOYSA-N 474.611 5.799 0 40 JKAB CCOc1cccc2c1OCCCCCN(C(=O)C[C@H]1CCCCO1)CCN(Cc1ccccc1)C2 643574535 ZKBCGIHHZOKOOP-HHHXNRCGSA-N 494.676 5.438 0 40 JKAB COc1ccccc1Cc1cc(C(=O)Nc2ccccc2Sc2ccc(Cl)cc2)ccn1 2037843410 CLOOYBFBDLCIKE-UHFFFAOYSA-N 460.986 6.738 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@H](c4cccc(Cc5ccccc5F)n4)C3)CCOCC2)cc1 2037846306 WNSJBPWGQZLAEV-DEOSSOPVSA-N 472.604 5.574 0 40 JKAB CCc1ccc2nc(O)c(CN(Cc3ccccc3)C(=O)COc3cc(C)ccc3C(=O)O)cc2c1 2037854338 UTRRQHVNIDAKBP-UHFFFAOYSA-N 484.552 5.117 0 40 JKAB C[C@H](NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@H](C(C)(C)C)C2)c1ccccc1 643901 XWZJNYKSGJSUAG-WMZOPIPTSA-N 450.604 6.235 0 40 JKAB CCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)NCCc4ccc(OC)c(OC)c4)c(N)c3cc2C1 691897 ZIMPXYCXCTWSCQ-GOSISDBHSA-N 481.662 5.409 0 40 JKAB Cc1ccc(-c2csc3nc(SCC(=O)Nc4ccccc4F)n(-c4ccccc4)c(=O)c23)o1 719593 BIUVEJOSXQONHM-UHFFFAOYSA-N 491.569 5.886 0 40 JKAB COc1cc(/C=C/C(=O)Oc2ccc3c(=O)c(Oc4ccc(C)cc4)coc3c2)cc(OC)c1OC 938200 LZGVEYQMGHZAAH-KPKJPENVSA-N 488.492 5.538 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)OCC(C)C)ccc3c2=O)c1 942556 LIKQJSPISUWVIQ-UHFFFAOYSA-N 450.409 5.491 0 40 JKAB biogenic CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2Cl)n2nc(-c3ccccc3)nc2N1 949717 RPQAWJOWEXCEGJ-OAQYLSRUSA-N 477.355 5.575 0 40 JKAB COc1ccc(NC(=S)Oc2cccc(C(=O)Nc3cccc(Br)c3)c2)cc1 1444642 SKXKSUABEUIVPE-UHFFFAOYSA-N 457.349 5.486 0 40 JKAB COc1ccccc1-c1c(NC(=O)c2ccc(Cl)cc2Cl)n(-c2ccccc2)nc(C)c1=O 2241103 TWBKUGWZIFHQBB-UHFFFAOYSA-N 480.351 5.776 0 40 JKAB CCCCn1c(SCc2ccccc2Cl)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2265900 GXIKXINOSSNBNG-UHFFFAOYSA-N 479.089 7.414 0 40 JKAB COc1ccc([C@@H]2SC[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N23)cc1COc1ccc(F)cc1 2269440 XRXYNSXKUCRNLA-URXFXBBRSA-N 498.963 5.650 0 40 JKAB CC(C)CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@@H](C(C)(C)C)C3 2272609 HUPIFVBKSFOYBH-LJQANCHMSA-N 454.705 6.796 0 40 JKAB CCC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc2n1[C@@H](C)c1ccccc1 2278117 JZEMMKFRHGNPBJ-IBGZPJMESA-N 498.608 5.684 0 40 JKAB CCCCCCc1cc2c3c(c(=O)oc2cc1OCC(=O)c1ccc(OC)c(F)c1)CCC3 2295069 UHGUVYCXVNXGCG-UHFFFAOYSA-N 452.522 5.814 0 40 JKAB CCCCCCSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)C[C@@H](C(C)C)OC3 2320554 PFTSMSJNWGLFPR-FQEVSTJZSA-N 456.677 6.525 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1 2341262 HOZZDFLWTXYGGX-UHFFFAOYSA-N 483.062 6.427 0 40 JKAB CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(F)cc3)sc2c1 2359838 WUCFLPIXNZITNV-QFIPXVFZSA-N 456.498 5.854 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(Cl)cc2)cc1 2430184 MYYJMEWDQZSXKV-UHFFFAOYSA-N 493.036 5.560 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)cc1 2441617 PARGCDCIMDEEDA-VWLOTQADSA-N 457.501 5.345 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(CC)CC)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2448837 QMFMVEAHCUWCNM-UHFFFAOYSA-N 466.651 5.591 0 40 JKAB CSc1nc(Cl)cc(Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n[nH]2)n1 2570663 JLDZXFCMUZFDFZ-UHFFFAOYSA-N 471.839 5.826 0 40 JKAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3nc(C)c(Cl)cc3Cl)c3ccccc3n2)o1 2634588 ZUHDRSCZIYDDNL-UHFFFAOYSA-N 470.312 5.609 0 40 JKAB CC(C)(C)c1cc(NC(=O)CSc2nnc(Nc3ccccc3)s2)n(-c2ccccc2)n1 2649881 AQSOCKNGAACPMM-UHFFFAOYSA-N 464.620 5.496 0 40 JKAB O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 2655837 OEXSWVCQRUGZCA-UHFFFAOYSA-N 490.610 5.063 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2C(F)(F)F)no1 2660797 ZGARUGWACIFHFL-UHFFFAOYSA-N 493.898 5.634 0 40 JKAB Cc1ccc(C)c(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccccc2)c1 2699185 JDRIESHWMBRTOF-UHFFFAOYSA-N 462.596 5.755 0 40 JKAB CSc1ccc([C@@H]2C3=C(Nc4ncnn42)c2cc(Cl)ccc2O[C@@H]3c2cccs2)cc1 2707460 UOXHVAGFGXXPDF-FGZHOGPDSA-N 465.003 6.275 0 40 JKAB COc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1cccc(C)c1 2715936 UCEZLWBTIFDIJL-UHFFFAOYSA-N 471.538 5.180 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CCCOc4ccc(Cl)cc4C)cc3)sc2c1 2753014 SOTORKVRYDDSDR-UHFFFAOYSA-N 450.991 7.031 0 40 JKAB COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1CSc1nnc(-c2ccccc2)o1 2944619 BSJMMZPXVCLQTO-DEOSSOPVSA-N 468.582 5.754 0 40 JKAB C[C@@H]1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1 3132981 ZAADVSUONBYVDJ-CQSZACIVSA-N 493.312 6.594 0 40 JKAB Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 3173717 HAOIEGVKVCTHIH-UHFFFAOYSA-N 499.514 5.336 0 40 JKAB Cc1cc(NC(=O)COC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1Br 3219283 VUJFZIKNTGRRKC-UHFFFAOYSA-N 460.412 6.148 0 40 JKAB C[C@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3276035 GRJOYTKHZWKRLQ-QMMMGPOBSA-N 463.169 6.699 0 40 JKAB CC(C)c1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN2CCC[C@H](CO)C2)c1=S 3295268 IEXNYYCWIGQSBL-KRWDZBQOSA-N 491.488 6.162 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2cc(C)ccc2C)CCCC4)c1 3344710 IQSGFGCMRCAPKM-UHFFFAOYSA-N 489.666 5.982 0 40 JKAB CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Br)c2)s1 3643770 KKUAHMCCUZJWRX-QGZVFWFLSA-N 482.359 5.280 0 40 JKAB O=C(c1ccc2ccccc2c1)c1noc(-c2cccc3ccccc23)c1S(=O)(=O)c1ccccc1 3849309 RINZCRNMTHRALG-UHFFFAOYSA-N 489.552 6.712 0 40 JKAB biogenic O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1cccc2c(Cl)cccc12 4122839 JGERFHNLLANEOC-UHFFFAOYSA-N 474.010 6.897 0 40 JKAB CC(=O)Nc1ccc(OC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 8400685 JZQLMFVZZUWWEG-UHFFFAOYSA-N 459.505 6.141 0 40 JKAB C[C@@H](O)c1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 8444532 YOAVPYJRALZHHX-YVLXSGLVSA-N 470.904 5.564 0 40 JKAB CCCCOc1ccc(C(=O)NCCc2sc(-c3ccc(OC)c(OC)c3)nc2C)cc1 8601128 UACNIAZCQIDPDL-UHFFFAOYSA-N 454.592 5.287 0 40 JKAB CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](OC(=O)CCC)[C@@H](NC(C)=O)[C@@]4(C)CC[C@@H]32)C1 8789141 JRXLFNJQTLWQPW-QSVVJIEPSA-N 487.681 5.488 0 40 JKAB biogenic Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CSC(c1ccccc1)c1ccccc1 8825453 BFSPLWKVSFCSPE-UHFFFAOYSA-N 485.609 5.494 0 40 JKAB O=C(Nc1ccccc1C(=O)Nc1nc(-c2cccs2)cs1)c1ccccc1Br 8825898 XFKSNNHVOWHYPR-UHFFFAOYSA-N 484.400 6.139 0 40 JKAB O=C(OCc1nnc(-c2ccccc2Br)o1)c1ccc2[nH]c3c(c2c1)CCCC3 8825906 NMKFQQQWYDSTAI-UHFFFAOYSA-N 452.308 5.216 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OCc4ccccc4)c2)N3)C1 8920337 HIRUOBUALFPGOE-NBGIEHNGSA-N 460.643 7.297 0 40 JKAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 9050965 WTEZTAMGMPBFRJ-UHFFFAOYSA-N 499.017 5.352 0 40 JKAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccc(Br)cc3)cc2O)cc1 9129756 AQIRAPFNDYLMDX-UHFFFAOYSA-N 478.346 5.449 0 40 JKAB biogenic CCOC(=O)c1ccccc1NC(=O)CSc1nnc(C(c2ccccc2)c2ccccc2)o1 9200013 SJTYQUSETPRGEN-UHFFFAOYSA-N 473.554 5.157 0 40 JKAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4cccc(Cl)c4Cl)n3C)oc12 9260639 RREQVWXUPOYFPF-UHFFFAOYSA-N 463.346 5.275 0 40 JKAB O=C(Nc1nnc(-c2cc(Cl)ccc2Cl)o1)c1cc(-c2cccs2)nc2ccccc12 9274908 RGMLYGGBZRYRIC-UHFFFAOYSA-N 467.337 6.572 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2C)CC1=O 9282366 KLNHRNBYIAVXCL-QFIPXVFZSA-N 469.585 5.733 0 40 JKAB CCCCCOC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 9282745 IWWAHWSTOJCEND-UHFFFAOYSA-N 453.340 5.265 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2cccc(C)c2)cc1 9307729 UWTNWXNGHKNGKZ-UHFFFAOYSA-N 458.587 5.599 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cc4ccccc4)cc3)s2)c1C 9364838 IUKBGOILBBWWBU-UHFFFAOYSA-N 488.638 5.729 0 40 JKAB CCc1ccccc1NC(=O)Cn1c([C@@H](CCSC)NC(=O)c2ccccc2)nc2ccccc21 9375284 BYWFTBJBAPTUCA-XMMPIXPASA-N 486.641 5.462 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3o2)cc1 9434042 FAMOXCKYRBPMSE-UHFFFAOYSA-N 483.549 5.572 0 40 JKAB COc1ccc(-n2c(SCc3ccc(C)cc3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 9461927 XPKXJXNGMVRWRM-UHFFFAOYSA-N 494.660 6.877 0 40 JKAB COc1ccc(OC)c([C@H](Nc2ccccc2)P(=O)(OC2CCCCC2)OC2CCCCC2)c1 9462976 FQXMCWSMNROTSD-HHHXNRCGSA-N 487.577 7.706 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c2ccccc2)cc1 9469245 SDWORJRTUTVJAJ-DVECYGJZSA-N 489.620 5.810 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 9504378 JMUUYCROXMKQTA-INIZCTEOSA-N 461.612 6.267 0 40 JKAB Fc1cccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2cnn3-c2ccccc2)c1 9573586 ANDGECFGCXYBOM-UHFFFAOYSA-N 465.536 5.025 0 40 JKAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCCc4c[nH]c5ccc(F)cc45)c(C)c32)c1C 9575447 NUFNXYJLVNRHRC-UHFFFAOYSA-N 460.505 5.295 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)c1C 9587983 ZNRKUIGWXRMYBJ-UHFFFAOYSA-N 462.550 5.255 0 40 JKAB Cc1ccccc1C(=O)N[C@@H](c1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1C)C(C)C 9601067 WBWZNNYAWLECLO-HSZRJFAPSA-N 479.650 5.105 0 40 JKAB CCN(C(=O)Nc1ccccc1C(=O)OC)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9607157 NJTVCVHAOFYFBV-UHFFFAOYSA-N 463.603 6.703 0 40 JKAB O=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)Nc1c(F)cccc1F 9632005 SDZBLYABMSJUFR-UHFFFAOYSA-N 492.595 6.536 0 40 JKAB COC(=O)c1c(SCc2ccccc2C)nc2ccccc2c1OCc1cccc(Cl)c1 9640181 ROOUTUBUBIBBDO-UHFFFAOYSA-N 463.986 6.855 0 40 JKAB COc1ccc(-c2nnc([C@@H](C)Sc3nnc(-c4cc5c(s4)CC[C@@H](C)C5)o3)o2)cc1 9665295 JCFVYJVIDBHBJQ-CHWSQXEVSA-N 454.577 5.835 0 40 JKAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1cccc(C)c1 9674329 RLWHENQZDXHDKZ-XZOQPEGZSA-N 468.582 5.477 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(C4CC4)n3-c3ccccc3)cs2)cc1OC 9727796 NDJQFJGGWRKRTG-UHFFFAOYSA-N 450.589 5.578 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N[C@H]2CCCc3ccccc32)n1-c1ccc(F)cc1)N1CCCCC1 9729421 NWLWQQCGWZXLEL-CYFREDJKSA-N 493.652 5.239 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3c(C)cccc3C(C)C)nnc2-c2ccccc2)c1 9924834 OICHHBSTCNQWQZ-UHFFFAOYSA-N 456.615 6.405 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc2c(c1)OCO2 10003564 UXSSGNJVWRPLPG-UHFFFAOYSA-N 451.891 5.004 0 40 JKAB C[C@@H](C/C=C/CSc1nc2c(c(=O)[nH]1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2)c1ccccc1 10013949 UCGFTCLZZOPCMO-ADMOEFJXSA-N 484.709 7.673 0 40 JKAB CC(=O)c1ccc(OCCCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 10021327 AAFRXSOCCVBXKP-UHFFFAOYSA-N 451.544 5.114 0 40 JKAB Cc1cc(C)c(C)c(C2=NON3N(C(=O)c4ccccc4Br)c4ccccc4N23)c1C 11617074 ASHPZJJSFOPWKC-UHFFFAOYSA-N 477.362 5.589 0 40 JKAB CCOc1ccccc1Oc1cncnc1-c1ccc(OCc2ccc(F)cc2Cl)cc1O 11866353 SYSPOPYCANJGRP-UHFFFAOYSA-N 466.896 6.412 0 40 JKAB biogenic O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)Cc1ccsc1)c1ccc(Cl)cc1 12483475 BIWDWIYSCLPGDN-VWLOTQADSA-N 467.034 6.167 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)cc1C 12564282 YVQCITXIXFGUMP-UHFFFAOYSA-N 473.038 5.456 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)C1CCCC1 12715617 LRSCJZIIYWARKA-NDEPHWFRSA-N 487.619 6.396 0 40 JKAB COc1ccc(-c2noc(-c3sc4ccccc4c3OCC(=O)C(C)(C)C)n2)c(OC)c1 12759443 FGBMYCMNNYRYSS-UHFFFAOYSA-N 452.532 5.630 0 40 JKAB Cc1ccc(C)c(CN2C(=O)C(C)(C)Oc3ccc(C(=O)Nc4ccc5c(c4)CCC5)cc32)c1 12876102 QPTADNSZMIXFKP-UHFFFAOYSA-N 454.570 5.749 0 40 JKAB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc(C)cc3)CCC(=O)N2c2ccc(C)cc2)cc1OC 13058163 BASQSSADXYSEHO-YIXXDRMTSA-N 458.558 5.444 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)C[C@@H](C)c2ccccc2)c1 13150121 LGFVBBZZCWVNHE-LJQANCHMSA-N 452.576 5.043 0 40 JKAB CC(C)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506038 AMRLSVSOILNFCU-VWLOTQADSA-N 493.629 5.028 0 40 JKAB COc1cccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(Cc2ccncc2)C4)c1 13727081 GTUFPKXTPCVEMA-UHFFFAOYSA-N 484.430 5.360 0 40 JKAB biogenic CC(C)(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 13757523 KGTCDSBYSHPIRU-SMIHKQSGSA-N 460.961 5.689 0 40 JKAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 13841777 AJZGMLJIMVYNMQ-UHFFFAOYSA-N 457.770 5.085 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2CC)cc1 13871530 WJRXKIPCCCUHSZ-AWEZNQCLSA-N 479.433 6.038 0 40 JKAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1C 14275459 VNLDDILEOTVZGQ-UHFFFAOYSA-N 497.374 5.096 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12 14405146 VVHVSVQLZCSYOE-UHFFFAOYSA-N 474.564 6.076 0 40 JKAB Brc1cc(-c2nc3ccccc3s2)cc(Br)c1OCc1ccccc1 15009273 JGDFZFWKVPJRKU-UHFFFAOYSA-N 475.205 7.067 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccco1 15952902 GKOJHBVVRMOYJR-FQEVSTJZSA-N 476.330 5.248 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccccc4Cl)c(OC)c3)C(=O)O2)cc1 16035435 UIAGEIGRZAOVMX-HMAPJEAMSA-N 463.917 5.671 0 40 JKAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c(Cl)cc12 16042427 SWWSLPDIXBFLLZ-HXUWFJFHSA-N 485.964 5.440 0 40 JKAB biogenic CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(OCc4ccccc4)c3)c2)cc1 16323166 CJRABPUGPMFXOH-UHFFFAOYSA-N 478.592 7.068 0 40 JKAB Cc1ccc2nc(Nc3cccc(C(F)(F)F)c3)c(Nc3cccc(C(F)(F)F)c3)nc2c1 16348369 RBDKMTANTAOVSE-UHFFFAOYSA-N 462.397 7.463 0 40 JKAB S=C(NCC1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1 16428566 LXTXLLLRFBWSNH-UHFFFAOYSA-N 453.464 5.389 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3o2)cc1 16692061 UBDRMVUVCPNOMU-UHFFFAOYSA-N 451.935 5.674 0 40 JKAB CCN(c1ccc(OCC(=O)N[C@H](C)c2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 19938064 ZWSFVPBDWMIXHX-LJQANCHMSA-N 487.021 5.120 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(Cl)cc2)Cc2ccccc2)c(C)c1 20012750 ZVQSCNMJIPCZCW-OAQYLSRUSA-N 485.049 5.334 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(C(F)(F)F)cc2)N2CCN(C)CC2)c1C 20192896 HMJQWRIGTFETDY-NRFANRHFSA-N 477.552 5.566 0 40 JKAB CCc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5cccc(Cl)c5)oc4C)CC3)c2c1 20213215 JQMFZEPMHBLFIE-UHFFFAOYSA-N 477.992 5.290 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(CN5CCc6ccccc6C5)cc4)cc3)sc2c1 20238808 AOIQRHAGRJLKMT-UHFFFAOYSA-N 489.644 7.082 0 40 JKAB CC/C(NCCC(c1ccccc1)c1ccccc1)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 20292537 ZMQVEHRQYZVUQY-OCOZRVBESA-N 487.987 5.399 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)cc3)nc2c1 20353296 WWSRAJNEJFFQSO-GOSISDBHSA-N 487.625 6.922 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)sc2c1 20411569 SOBHNGJTZHGXID-UHFFFAOYSA-N 482.414 5.687 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 20455809 UMKVFQUJSNJECQ-FQEVSTJZSA-N 466.603 5.302 0 40 JKAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)CC2)cc1 20528554 RDZKESCRHQCBAY-UHFFFAOYSA-N 494.060 5.596 0 40 JKAB COc1cc(CNCc2ccco2)cc(Br)c1OCc1ccc(Cl)cc1Cl 22076331 RSJFNCIOMNMQTP-UHFFFAOYSA-N 471.178 6.226 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4sc5ccccc5c4Cl)cc3n2)cc1 22711194 NXURQLXSEIBWEX-UHFFFAOYSA-N 475.017 7.192 0 40 JKAB O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)[C@H]1CCCN(c2ncccn2)C1 24751357 RZUDOEAFBNMZGS-ZDUSSCGKSA-N 481.931 5.051 0 40 JKAB CC(=O)Nc1ccc(CNC(=O)c2cn(Cc3ccc(C)cc3)nc2-c2ccc(C)cc2)cc1 25339997 PRWBDQJWLFPWKA-UHFFFAOYSA-N 452.558 5.104 0 40 JKAB COC(=O)c1cc(CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)oc1C 25389832 YWWCFJFAAFRWNV-UHFFFAOYSA-N 460.477 6.084 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1 27026010 DIWPHWXMASNSSP-PERKRYKHSA-N 486.399 5.269 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 30757117 FRFRKUOKHFILPE-UHFFFAOYSA-N 456.995 5.826 0 40 JKAB COc1ccc([C@H](C)NC(=O)N[C@H](C)c2ccc(OC)c(Br)c2)cc1Br 31095467 YJTOWZJKOWCDOS-TXEJJXNPSA-N 486.204 5.350 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)ccc1NC(=O)c1cc2ccccc2o1 32115033 NBVLJXCEYVHVSP-UHFFFAOYSA-N 487.581 5.908 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)c1 33000542 BCXIAQGLEIGKBS-UHFFFAOYSA-N 451.548 5.727 0 40 JKAB CCn1c(SCc2nc(-c3cccc(Cl)c3)no2)nc2cc(-c3ccccc3)sc2c1=O 33278212 SRQXTWMLWVQPCU-UHFFFAOYSA-N 481.002 6.141 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 33736866 VTLULZSVBIUCIS-CZTZKLFOSA-N 453.608 5.683 0 40 JKAB COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)Nc2cccc(C)c2)cc1Cl 33887777 AQWZUFZHPMDXDB-MOSHPQCFSA-N 498.029 5.834 0 40 JKAB CCCCCCOc1ccc(Cl)cc1/C=C1\C(=O)N(c2ccc(C)c(C)c2)C(=O)N=C1O 35253628 NOMIISVIZJZOST-QNGOZBTKSA-N 454.954 6.423 0 40 JKAB O=C1C(O)=C(c2ccccc2)[C@@H](c2cccc(Br)c2)N1Cc1ccc2c(c1)OCO2 35481392 MFQRZVDPSNHAQM-JOCHJYFZSA-N 464.315 5.231 0 40 JKAB COc1ccccc1[C@@H](CNC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)N(C)C 36684528 RIROQYMMODQDLS-XMMPIXPASA-N 469.585 5.369 0 40 JKAB CCc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3cc(C)cc(C)c3)n2)cc1 38651828 VRYCBRFGUBZQFF-UHFFFAOYSA-N 453.589 5.469 0 40 JKAB COc1cc(C(=O)NCc2ccc(CN3CCC[C@@H](C)C3)cc2)ccc1OCc1c(C)noc1C 46779519 LYIOWFUFEWSKPR-LJQANCHMSA-N 477.605 5.041 0 40 JKAB O=C(c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)N1CCC(Nc2ccc(F)cc2)CC1 48341745 UWYJYPULDDLAFH-UHFFFAOYSA-N 466.866 5.400 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 51357587 AKDCHFGOFGLUBQ-UHFFFAOYSA-N 475.589 5.657 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642179 CSUTYHHBKHKUCC-RUZDIDTESA-N 470.621 5.400 0 40 JKAB CCn1nc(C)c2nc(SCc3cccc(C(F)(F)F)c3)n(Cc3cccc(OC)c3)c(=O)c21 64817454 PUVSSCCUMJTFHR-UHFFFAOYSA-N 488.535 5.289 0 40 JKAB O=C(NCc1ccnc(OCc2ccccc2)c1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 69616703 WDSUXDWXZIVKNX-UHFFFAOYSA-N 486.881 5.449 0 40 JKAB Cc1ccc([P@@](/C=C2\N(C)c3ccccc3C2(C)C)(=Nc2ccc(C)c(Cl)c2)N(C)C)o1 89643340 LECTUYYCIRQVMG-NZMBEWAISA-N 467.981 7.454 0 40 JKAB C[C@@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccco1 102217688 IDSPQLJQCKACGL-FPXQBCRKSA-N 456.999 5.920 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)C1 103101963 XWPOVBIXLFBHRR-XDBZFTIUSA-N 477.004 6.139 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]12 103130282 HKRQPUCSUHNIGE-CUTKCQJKSA-N 489.615 6.409 0 40 JKAB Cc1ccc(C(=O)[C@H](C)[C@@H]2c3cc(Br)ccc3OC(=O)[C@H]2C(=O)c2ccccc2)cc1 103194574 WFAVJZATFYOORT-ZGNKEGEESA-N 477.354 5.778 0 40 JKAB CCc1ccc(NC2=C[C@@H](c3cccc(Br)c3)N(c3ccc(CC)cc3)C2=O)cc1 103681340 JQGQKZUTWUSJKS-VWLOTQADSA-N 461.403 6.658 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c(C)c1 113964608 WKLNGEYWEPGTPQ-JOCHJYFZSA-N 464.631 5.377 0 40 JKAB CCc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccc(N)cc4)n3CC)cc2)cc1 199412852 JXFKGNCGEKSHEE-UHFFFAOYSA-N 457.603 5.654 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C(=O)N1Cc1ccc(F)cc1 214236225 DOXIBEFAQQOTBK-LPYMAVHISA-N 453.922 6.295 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 222754063 ZSTGVCRSYVEKSD-NRFANRHFSA-N 467.462 5.726 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 222789055 TYFHLQTZSXNAEC-VWLOTQADSA-N 483.439 5.539 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222853592 KSFOZMBYPVTZMT-OAQYLSRUSA-N 477.048 6.194 0 40 JKAB CC[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1)c1ccc(OC)c(OC)c1 223029151 ZKOWRDUUBZUQSK-YVUGPFRESA-N 464.587 5.112 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223135012 PRYLUWLGMZVAAF-QFIPXVFZSA-N 485.628 5.222 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)ccc2C)c1 223182684 RCORYMRONQOVKV-HXUWFJFHSA-N 462.615 5.392 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cccc(C)c1 223252594 PYABJRWYRACCLZ-OALUTQOASA-N 491.495 5.323 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 223261442 DDLNLKUWUPFMNK-AREMUKBSSA-N 478.633 5.144 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223302204 RUEJUUJOPGQGPR-JOCHJYFZSA-N 459.030 5.366 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2cccc(C)c2C)cc1 223419323 LRQYHBHKUDXDSC-DEOSSOPVSA-N 478.658 5.610 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)o1 223477948 JZAGGSSUIYIIRQ-BJKOFHAPSA-N 460.990 5.871 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 223889322 ZTCOYBBZBKIVHJ-DQEYMECFSA-N 474.033 5.769 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)s2)cc1Cl 224038933 KIUPYAIDYMFWJX-SFTDATJTSA-N 460.024 5.307 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224147641 APKLLLIOENPSSP-AREMUKBSSA-N 497.639 5.446 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 224154651 AOABGAOCSBPKPC-SFHVURJKSA-N 491.495 5.323 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 224193894 LMCOZSJULJMDCG-IZZNHLLZSA-N 453.615 5.429 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224291820 SUPVPMANKZWLED-SVBPBHIXSA-N 467.642 5.737 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)c1 224310768 LTEYEPSQPGZEOR-RRPNLBNLSA-N 467.642 5.732 0 40 JKAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1 224389064 IGVVEHUYSNOSDA-UAPYWLNTSA-N 476.598 5.255 0 40 JKAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(OC)c2)cc1 224541747 DSLPRXMWEQALMJ-RPBOFIJWSA-N 456.571 5.067 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccc2ccccc2c1 224646389 SWPBLKQDWPISGL-UHFFFAOYSA-N 489.571 7.862 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 224705600 UIJMEYBNCQQWKM-HSZRJFAPSA-N 477.070 5.161 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 224750673 RGCNXPSWHKVCAM-QGZVFWFLSA-N 485.477 5.906 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 224760815 WLNUXPPJTAWEFI-SFHVURJKSA-N 493.500 6.093 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224764129 YEGNBRHGVFFIFH-NDEPHWFRSA-N 486.681 5.786 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 224816888 JIDBBBIFHHUKLB-QGZVFWFLSA-N 463.405 5.238 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 224839860 DZDCLROEADYYAF-HXUWFJFHSA-N 462.565 5.224 0 40 JKAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)Nc1ccc(Br)cc1F 224886371 ONNQXWUHEZEOQW-UHFFFAOYSA-N 468.120 5.577 0 40 JKAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1 224941530 UIYCNLKBEDBTLG-UHFFFAOYSA-N 477.630 5.128 0 40 JKAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCCCC2)cc1 224950211 VWWGPKCBUMZCHH-UHFFFAOYSA-N 484.021 5.164 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 224958587 YESRKRCOQIMLKR-SANMLTNESA-N 478.633 5.224 0 40 JKAB COc1ccc(CN(C(=O)COc2cccc3ccccc23)[C@@H](C)C(=O)NC2CCCCC2)cc1 224971221 QZCXJEFTTUHFHZ-NRFANRHFSA-N 474.601 5.093 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 225068577 JEMDFIYAFDHTAV-RUZDIDTESA-N 487.109 6.138 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 225100557 PWJLASBUJPYLME-RUZDIDTESA-N 452.664 5.734 0 40 JKAB Cc1ccsc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)C)c(Cl)c1 225120665 UYSIBJKTQDRYOU-UXHICEINSA-N 471.051 5.877 0 40 JKAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N[C@@H](C)C(C)C)cc1)S(=O)(=O)c1ccccc1 225196305 KDORKIUTOWFISH-FQEVSTJZSA-N 485.049 5.818 0 40 JKAB COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)c1 225316500 OJHYHCMFBIQCDV-UHFFFAOYSA-N 493.006 5.622 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 225338013 UECRLRWWNMSALO-JKSUJKDBSA-N 485.452 5.698 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225386884 JOTPZKYIRMYHSM-JOCHJYFZSA-N 497.488 5.569 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1F 225489102 QGCIXEYLBXTZHK-AREMUKBSSA-N 464.556 5.064 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 225489332 NGESZYQEAWFERW-AREMUKBSSA-N 497.010 5.414 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 225489874 JBBUDSXAYPBOKH-HHHXNRCGSA-N 492.660 5.615 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)C1(c2ccc(Cl)cc2Cl)CCCCC1 225556029 HHCBUUHEQDUCGX-UHFFFAOYSA-N 454.397 7.413 0 40 JKAB CCN(CC)CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1 225582431 XBCVFCYORVZVOK-UHFFFAOYSA-N 479.448 5.791 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 225717192 ILFONRRTXCOOBO-OPAMFIHVSA-N 465.421 5.267 0 40 JKAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225746253 YIQKZFYAHKVPPR-MHZLTWQESA-N 493.047 5.440 0 40 JKAB CCOC(=O)C1=C(C)OC(N)=C(c2nc3ccccc3s2)[C@H]1c1ccc(-c2ccccc2)o1 257173709 VIWFUYRTYCPFEA-QFIPXVFZSA-N 458.539 5.835 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2c(C)cc(C(C)C)cc2OCC(=O)O)C1 257250767 JNXHUGJYBJUDJD-ZEVJAHDQSA-N 473.997 5.723 0 40 JKAB Cc1ccc(C(=O)N2CCC[C@]3(CC2)CN(c2ccccc2)C(=O)O3)cc1NCc1cccnc1 257319184 VRDKZPLPAVWGNQ-NDEPHWFRSA-N 470.573 5.024 0 40 JKAB Cc1cc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(Cc3ccccc3)n2)cc1Cl 257322761 WHHVWHHORUPNPW-UHFFFAOYSA-N 467.352 6.344 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1 260816648 YAPJWPKIHDTPIO-MGPUTAFESA-N 499.460 5.347 0 40 JKAB CCCCc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 408543302 CRXUWXWETYRTQR-UHFFFAOYSA-N 484.593 5.401 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3OC)c(Br)c2)cc1 408556400 KGSAZBXLOWHCJQ-UHFFFAOYSA-N 485.378 5.486 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 408602883 BDTNWIBGSVZYSS-UHFFFAOYSA-N 469.181 7.395 0 40 JKAB Cc1ccc(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 408615107 LWDKNFYFOALNPS-UHFFFAOYSA-N 470.594 5.096 0 40 JKAB CCCc1nc(S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)O)n[nH]1 408632909 VAEKBUHEICNNCA-NDENLUEZSA-N 452.967 5.631 0 40 JKAB O=C(O)/C(=C/c1cccc(OCc2ccccc2Cl)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 408634968 VYDIZTNKJPAFKP-BKUYFWCQSA-N 499.375 6.840 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)N[C@H](C)c1ccccc1 408667357 QKXQNPAOKWHESX-KLPRUGGUSA-N 465.590 5.338 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2ccc(Cl)cc2Cl)cc1-c1cccc2ccccc12 408723964 BFKYPIHSYXRTHU-UHFFFAOYSA-N 472.375 7.560 0 40 JKAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCC(C)C)c3ccccc23)S1 408804468 AEYIVSSFLBTXEU-UHFFFAOYSA-N 467.998 6.300 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C)C2=O)cc(Br)c1OCc1cccc2ccccc12 408816028 INKDGVUEXNSUGK-UDWIEESQSA-N 484.371 5.856 0 40 JKAB Cc1cccc(COc2ccc(Br)cc2/C=C2\SC(=O)N(c3ccccc3)C2=O)c1 408819453 SGIVJFNUICYBKN-HMAPJEAMSA-N 480.383 6.577 0 40 JKAB CCOc1ccc(NC(=S)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1 408978887 OESJOVHIKCSNQB-UHFFFAOYSA-N 478.581 5.961 0 40 JKAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCc1ccccc1 408993395 WLFZILLRXMACCY-UHFFFAOYSA-N 460.599 6.701 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2cccc3ccccc23)C1=O 409020974 WIXSQFZTDGWSDZ-HAFIMRKLSA-N 461.539 5.407 0 40 JKAB COc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 409059042 OMNRJUHFRKJDFU-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB Clc1ccc(OCc2ccc(Br)cc2)c(CNc2ccc(Oc3ccccc3)cc2)c1 409121008 VDDCLYJLNIVVES-UHFFFAOYSA-N 494.816 8.086 0 40 JKAB Cc1nc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)C(=O)O)n[nH]1 409195504 VWENSACSOLJBPR-IDUWFGFVSA-N 470.765 5.870 0 40 JKAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409220638 CNXZIQQSHVMIQC-WOJGMQOQSA-N 496.810 6.136 0 40 JKAB COc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O 409241155 RPWGGETVZBUWBC-NDENLUEZSA-N 452.919 5.177 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 409245043 MOBLJRUPLVRVIQ-MFKUBSTISA-N 498.966 6.174 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409264798 QJYNYKVUIMSSIO-UHFFFAOYSA-N 473.400 6.557 0 40 JKAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 409341819 FUKADTNLNJYEPH-UHFFFAOYSA-N 492.432 5.134 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1ccc(C)c(C)c1 409377363 GYBIVYUUJFCRCJ-XMMPIXPASA-N 477.586 5.089 0 40 JKAB CCc1nccn1CCCOc1cccc(CN2CCC(Nc3ncnc4sc(C)cc34)CC2)c1 585293722 KXSMLZJKLPAQSN-UHFFFAOYSA-N 490.677 5.304 0 40 JKAB C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21)c1ccc(C[C@@H]2CCCC2=O)cc1 604404138 CYQQZZORTQRXAJ-JVKPJXJWSA-N 460.662 5.123 0 40 JKAB biogenic Cc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 836710 ZHYZSUAACMKGHI-OAHLLOKOSA-N 495.657 5.170 0 40 JKAB COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 976165 AAHVFOUTCAMPBA-UHFFFAOYSA-N 482.505 5.357 0 40 JKAB COc1cccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccc(C)c(C)c2)c1 1333045 VBAPQIFHCARDSD-SANMLTNESA-N 484.531 5.268 0 40 JKAB CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccc(OCc2ccccc2)cc1 1467244 HPBKBDBRVJUOKQ-SANMLTNESA-N 456.542 5.369 0 40 JKAB C[C@H]1N=C(SCc2c(F)cccc2Cl)N2[C@@H](C)N=C(SCc3c(F)cccc3Cl)N12 1575079 CBQTZFKNNLDPPN-RYUDHWBXSA-N 487.428 6.388 0 40 JKAB O=C(Oc1ccc(OC(=O)c2ccccc2Cl)c(Br)c1)c1ccccc1Cl 1849334 ZAULLVTWDMRUQP-UHFFFAOYSA-N 466.114 6.194 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccccc4Cl)c3)nc2c1 1858337 CTCWNAJNXSEMBN-HNNXBMFYSA-N 469.368 7.333 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)sc2c1CC[C@H](C)C2 1925082 FWXVFBSFQANZFD-IBGZPJMESA-N 491.653 6.393 0 40 JKAB CCOC(=O)c1c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)sc(C)c1CC 2086565 ZTPIPMRODUOVMJ-UHFFFAOYSA-N 467.374 6.318 0 40 JKAB COc1cccc(-c2nc(C(=O)NCCc3ccc(OC)c(OC)c3)cc3c2[nH]c2ccccc23)c1 2114404 UZMRBABBSKVUSA-UHFFFAOYSA-N 481.552 5.381 0 40 JKAB biogenic CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4ccc(Cl)cc4)c23)CO1 2232771 CYJJYRLNWBIDSD-NRFANRHFSA-N 480.080 6.039 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@H]1c1ccccc1Cl 2247725 LGPMUBZIWUPADV-PKTZIBPZSA-N 476.964 6.352 0 40 JKAB CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(F)cc3)sc2c1 2324865 MNXHVQMZKZEEEV-JOCHJYFZSA-N 472.497 5.690 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1 2389553 FNADNCVNIGVFDE-UHFFFAOYSA-N 460.346 5.019 0 40 JKAB O=C(Nc1ccc(N2CCOCC2)cc1)c1oc2ccccc2c1CSC1CCCCC1 2647412 IKSKKMVGABLQLU-UHFFFAOYSA-N 450.604 6.088 0 40 JKAB CC[C@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccccc4)nnc23)cc1 2651761 OXKAAJOEUHEZAC-SFHVURJKSA-N 483.597 5.278 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OCC 2702785 PZGPMUPCTUIEPL-JOCHJYFZSA-N 476.554 5.577 0 40 JKAB Fc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)cc1 2714034 ABYWDMFLPLGHIT-UHFFFAOYSA-N 467.523 5.692 0 40 JKAB CCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc(C(C)C)cc1 2717600 QQMHXFSPYPDRGX-QHCPKHFHSA-N 456.652 5.480 0 40 JKAB CC(C)Oc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@H]2c2ccc(F)cc2)cc1 2724627 XVWFPDRQFCNZJA-XMMPIXPASA-N 452.913 5.450 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2736538 QSASLVMKRWZJNL-OAHLLOKOSA-N 490.650 6.887 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(OCC(C)C)cc3)c2C(=O)OC)C1 2752778 VEJSDGIUJHYQMS-SFHVURJKSA-N 457.636 6.363 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1ccccc1C(F)(F)F 3059247 RIPVGLWANMMQPW-UHFFFAOYSA-N 475.517 5.256 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NCc1ccc(F)cc1 3266903 LOMHYXPABRDRKU-UHFFFAOYSA-N 452.942 5.135 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1c(F)cccc1Cl)N1C(=N2)C=Cc2ccccc21 3290172 GAWSCPSBVPJFOF-VWLOTQADSA-N 475.354 7.293 0 40 JKAB CCOC(=O)c1c(NC(=O)COc2ncnc3c(Cl)cc(Cl)cc23)sc2c1CC[C@@H](C)C2 3296977 NIJWWYNMONIRMN-LLVKDONJSA-N 494.400 5.317 0 40 JKAB COc1ccc(NC(=O)COC(=O)CSc2cc(C)c(Br)cc2C)cc1Cl 3348729 XXVUMZOXXVSOCC-UHFFFAOYSA-N 472.788 5.002 0 40 JKAB O=C(c1ccc(Cl)cc1)c1noc(-c2cccc3ccccc23)c1S(=O)(=O)c1ccccc1 3848862 LTWDSHAMBLOWBS-UHFFFAOYSA-N 473.937 6.212 0 40 JKAB biogenic O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(-n2cccc2)cc1 4123031 CFHQKBFANFZLFY-MHZLTWQESA-N 456.929 5.138 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5ccnn5-c5ccccc5)[C@@]4(C)CC[C@@H]32)C1 4897262 JDTBPYJXTXCPSS-RUVHYARKSA-N 458.646 6.850 0 40 JKAB CCCCNS(=O)(=O)c1ccc2[nH]c(SCc3cc(=O)oc4cc(C)c(Cl)cc34)nc2c1 6147906 YXEFJLKSGCBXFE-UHFFFAOYSA-N 492.022 5.002 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2C(=O)c2ccccc2Cl)cc1 6406971 UDVFQHJNDPMDAC-UHFFFAOYSA-N 461.974 5.931 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccncc2)n2nc(SCc3ccccc3F)nc2N1 8591667 HWUWLWMYRLVEOJ-JOCHJYFZSA-N 472.549 5.032 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1OC 8684628 QVPOSFBYDCCCMR-LXGWOEDASA-N 470.525 5.020 0 40 JKAB COc1ccc(CCN(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccc(C)s2)cc1 8687069 NXSBIDORNVIGPO-NRFANRHFSA-N 482.568 5.189 0 40 JKAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc(Cl)cc3Cl)CC2=O)cc1 8752490 SJQBNXDFCJYUCM-SFHVURJKSA-N 450.369 6.220 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1F)c1ccc(Cl)cc1Cl 8810502 YIVHFVYSZOSQPK-UHFFFAOYSA-N 487.767 5.517 0 40 JKAB CCCCOc1cccc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)c1 8831909 JCGAYSPJHVIAFQ-UHFFFAOYSA-N 455.341 7.233 0 40 JKAB CC(C)c1ccc2oc(-c3cc(NC(=O)COc4cccc5ccccc45)ccc3Cl)nc2c1 8831924 UPPHQSCQLWGECB-UHFFFAOYSA-N 470.956 7.442 0 40 JKAB CCN(CC)CC(=O)N1N=C(c2ccco2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 8867308 HGENVHOJUWMFOK-RUZDIDTESA-N 467.573 5.152 0 40 JKAB COC(=O)C1CCN(C(=O)CCc2c(C)c3cc4c(-c5ccccc5)coc4c(C)c3oc2=O)CC1 8879791 CVVSACKLYFYUEJ-UHFFFAOYSA-N 487.552 5.167 0 40 JKAB biogenic CC(C)CCC[C@@H](C)NC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8918402 MVWIVMIINKHUPA-XBBWARJSSA-N 486.616 5.353 0 40 JKAB biogenic FC(F)(F)c1cccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)c1 9057695 VKLSIEGKNLVWJT-UHFFFAOYSA-N 469.264 6.417 0 40 JKAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(OCc2ccccc2)cc1 9142353 SFSXWRDIQFNMOV-UHFFFAOYSA-N 465.789 6.353 0 40 JKAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCC[C@@H]1c1nc2ccccc2s1 9157186 LQBDXXFTWJKVLX-OAQYLSRUSA-N 463.584 5.074 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(NC(=O)c4ccco4)cc3)c2)c1 9203047 BNJOGLGAZIVMLP-UHFFFAOYSA-N 489.553 5.202 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(F)cc2)c1C 9208564 OYZDXTUEDCETMQ-HKUYNNGSSA-N 497.640 5.464 0 40 JKAB COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(C)c2)cc1OC 9250124 SOYYUOTWGHHRTA-UHFFFAOYSA-N 465.575 5.007 0 40 JKAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)cc1C 9305116 DSRPKUZKVYIHCD-UHFFFAOYSA-N 476.396 5.055 0 40 JKAB Cc1nc2c(-c3ccccc3)c(C)nn2c(SCC(=O)c2ccccc2)c1Cc1ccccc1 9346078 XZTNYNCUJQQGAO-UHFFFAOYSA-N 463.606 6.579 0 40 JKAB CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 9435461 BODDKROTVPQVGY-UHFFFAOYSA-N 470.610 5.237 0 40 JKAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(ccc5ccccc54)s3)cc2)CC1 9445190 STQHVOXFFGWJAV-UHFFFAOYSA-N 465.600 5.122 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(Cl)cc1 9460875 UWLGEGGSZYIQSL-NJDAHSKKSA-N 473.743 5.698 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1ccc(N2CCOCC2)cc1 9469512 OYPMKOSWNIDOAC-HXUWFJFHSA-N 497.624 5.162 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 9535814 DPBQLMGYGZFTAM-NRFANRHFSA-N 454.571 5.117 0 40 JKAB Cc1sc2nc(S[C@@H](C)c3nnc(-c4ccccc4)o3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 9585852 ODYUFFJXSNCAKU-HNNXBMFYSA-N 495.029 6.621 0 40 JKAB CC(=O)Nc1ccc(-c2csc(NC(=O)COc3ccc(Cl)cc3Br)n2)cc1 9664427 HCQYBNABNPQYCU-UHFFFAOYSA-N 480.771 5.202 0 40 JKAB Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2cccc(F)c2)cc1 9679179 ZGDZGPRMYVGBRL-HSZRJFAPSA-N 462.322 6.037 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N(C1=N[C@H](C)CS1)c1ccc(Cl)cc1 9711884 FEDVYKOXPLMNLO-MRXNPFEDSA-N 453.011 5.600 0 40 JKAB O=C(NC1CC1)[C@H](Sc1nnc(COc2ccccc2Cl)n1-c1ccccc1)c1ccccc1 9790855 SLXLZSORCNYEHG-XMMPIXPASA-N 491.016 5.612 0 40 JKAB COc1cc(C(=O)NCc2coc(-c3cccs3)n2)cc(Br)c1OCc1ccccc1 9871468 WEPNACIZIPTRMZ-UHFFFAOYSA-N 499.386 5.683 0 40 JKAB CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F 9906860 JGWYFWYOALBRHD-AREMUKBSSA-N 499.546 5.323 0 40 JKAB Clc1cc2c(c(CSc3nnc(-c4ccc5c(c4)OCO5)n3-c3ccccc3)c1)OCOC2 9963015 HJQDGPWPYCYZRU-UHFFFAOYSA-N 479.945 5.475 0 40 JKAB COc1ccc(-c2nnc(S[C@H](CC(=O)NCCc3ccccc3)c3cccs3)[nH]2)cc1 10381805 QHEICLCHFBGMSR-OAQYLSRUSA-N 464.616 5.124 0 40 JKAB CCOc1ccccc1-c1noc(COC(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)n1 11747409 WADQHOCTURCHSR-UHFFFAOYSA-N 488.327 5.421 0 40 JKAB CCCCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCCCC)cc2)cc1 12193445 GXGOIZLEKGSAJS-PQHLKRTFSA-N 470.613 7.287 0 40 JKAB Cc1ccc(O)c(C(=O)c2cc(-c3nc4ccccc4[nH]3)c(=O)n(Cc3ccc(Cl)cc3)c2)c1 12540371 LZIYOHIOCHNYFH-UHFFFAOYSA-N 469.928 5.338 0 40 JKAB Cc1ccc(Sc2ccc(N[C@@H](C)C(=O)Nc3cc(Cl)c(Cl)cc3Cl)cc2)cc1C 12543453 LAUJIZWVERYCKR-HNNXBMFYSA-N 479.860 7.854 0 40 JKAB CCN(CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 12704950 MILYZEHBOILYBF-UHFFFAOYSA-N 455.002 5.174 0 40 JKAB CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl 12704985 DEIVLOVSAIYFPR-UHFFFAOYSA-N 469.029 5.564 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)N(C1CCCCC1)C1CCCCC1 12707422 YKJSHASWMLWFPZ-JOCHJYFZSA-N 483.678 5.162 0 40 JKAB CCCC(=O)Nc1ccc(C(=O)CSc2nc3scc(-c4ccc(F)cc4)c3c(=O)n2C)cc1 12747909 UPBNMZDZIWKBRL-UHFFFAOYSA-N 495.601 5.515 0 40 JKAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl 12789641 KJGLSCDQDQEAOR-HNNXBMFYSA-N 484.412 5.815 0 40 JKAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)COc1ccc3c(=O)c(-c4ccccc4)coc3c1)CC2 12898613 FIFKPVFLWVICMB-SFHVURJKSA-N 485.536 5.002 0 40 JKAB biogenic Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)s1 12988253 CXDZJSFQBKDFOA-UHFFFAOYSA-N 452.551 5.500 0 40 JKAB O=C(OCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1cc2c(s1)CCCC2 13129373 BNTYGTBRIDDAHN-OAQYLSRUSA-N 490.046 5.547 0 40 JKAB COc1cc(/C=C/C(=O)O[C@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)ccc1OC(F)F 13130410 YGQYSPGOEOPZMG-UDHZEARHSA-N 488.314 5.426 0 40 JKAB COc1ccc(C[C@@H](NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)c2ccc(OC)cc2)cc1 13165288 IYEIBPBKDZNYDX-SITIXWHRSA-N 498.623 5.056 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1cnc2ccccc21 13497140 IVTMVZBCTOFQGE-MHZLTWQESA-N 486.641 5.317 0 40 JKAB O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)Cc1cccs1)c1cccc(C(F)(F)F)c1 13497658 AJVMNRXAQLHKMD-QFIPXVFZSA-N 492.588 6.204 0 40 JKAB Cc1cccc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c12 13500472 AECHEYPPJNSQOV-RUZDIDTESA-N 490.677 5.789 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc2Cl)c1C 13669789 YPQOFCGRKWHTCF-LJQANCHMSA-N 499.076 6.546 0 40 JKAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(OCc2ccccc2Cl)cc1 13684797 PVNTXLOCHVBYDO-UHFFFAOYSA-N 484.983 6.144 0 40 JKAB COCCCN1COc2ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc3c2C1 13687973 NSKLQZMTQSMMEM-UHFFFAOYSA-N 453.844 5.321 0 40 JKAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 14122384 BVTCMVIBWKAEMX-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB O=S(=O)(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccccc1C(F)(F)F 14730755 CBJWDEJUSHKEBU-UHFFFAOYSA-N 471.504 5.096 0 40 JKAB CC[C@@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2C)cc1 15911122 NDLAWGKHTDCNTI-MRXNPFEDSA-N 464.566 6.135 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)/C=C/c2ccco2)cc1 16035395 YVHKETIVKPYJPN-RTHBMQBDSA-N 480.520 5.376 0 40 JKAB Cc1ccc(-n2c(NN=Cc3ccc(Cl)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 16311308 WXQTUTUFTDYIGD-UHFFFAOYSA-N 479.005 5.706 0 40 JKAB O=C(O)c1ccc(CNCc2cc(Br)ccc2OCc2ccccc2Cl)cc1 16450004 PJQYNVNXDPEAHU-UHFFFAOYSA-N 460.755 5.670 0 40 JKAB COc1cccc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c1OCc1ccc(Cl)cc1Cl 16606129 AJMAFNPPXQVMJN-GVGIJBBXSA-N 474.472 7.420 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1 16789515 AORVCAPKAFGAAB-UHFFFAOYSA-N 470.385 5.675 0 40 JKAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c(C(F)(F)F)c2)c1 17209585 XITUSTLXWIAMOS-UHFFFAOYSA-N 492.910 6.155 0 40 JKAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1 17288166 GVTYFUDUGCMISS-UHFFFAOYSA-N 479.627 5.376 0 40 JKAB O=c1[nH]c(CN(Cc2cccs2)C[C@@H]2CCCO2)nc2scc(-c3ccc(F)cc3)c12 17308087 ZKPGWRJPOXDSHB-KRWDZBQOSA-N 455.580 5.033 0 40 JKAB CCOC(=O)c1oc2ccccc2c1N/C=C1/C(=O)N(c2ccc(C)c(C)c2)C(=O)c2ccccc21 18044993 XFUWSLRJXVSRPZ-XQNSMLJCSA-N 480.520 5.866 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccc(C)c(C)c2)cc1 19947046 IDTFNBOUFYXPON-UHFFFAOYSA-N 458.583 5.599 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)cc1 20106804 FPHUJJRZLUTHJL-UHFFFAOYSA-N 485.605 6.808 0 40 JKAB COc1ccc(-c2nc3sc(Cc4ccccc4)cc3c(=O)[nH]2)cc1COc1ccccc1 20258635 CNGKUVDITWJIDZ-UHFFFAOYSA-N 454.551 5.830 0 40 JKAB Cc1ccc(C)c(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)c1 20448482 WCHCSJMPYXMRKX-QGZVFWFLSA-N 454.979 5.349 0 40 JKAB CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1OCC 20453894 AWQMKFFEKVSYHN-UHFFFAOYSA-N 496.629 5.473 0 40 JKAB Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 20491302 NTEKMUCAPHSIQS-RPBOFIJWSA-N 482.609 5.481 0 40 JKAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(Cl)cc2Cl)cc1 20970285 VKULXECAMIGQBG-HSZRJFAPSA-N 479.367 6.279 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 21032851 CUQMLOONVFGGLJ-FQEVSTJZSA-N 452.938 5.453 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)nn12 21595948 CXYLGIHDMROPTO-WYMLVPIESA-N 455.543 5.636 0 40 JKAB O=C(CN(Cc1ccco1)C(=O)c1cnc2ccccc2n1)Nc1ccc(Cl)c(C(F)(F)F)c1 21897596 XOLBFRZDCMLZCB-UHFFFAOYSA-N 488.853 5.176 0 40 JKAB C[C@@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(F)cc1 22535706 WHAYMPZPGQTHRX-MRXNPFEDSA-N 495.403 5.201 0 40 JKAB COC(=O)c1c(NC(=O)[C@H](C)Sc2ccc(N)cc2)sc2c1CC[C@@H](c1ccccc1)C2 22578129 RFKORYAKIOCJAL-DOTOQJQBSA-N 466.628 5.509 0 40 JKAB Cc1nc2sc([C@H](c3ccc(Cl)c(Cl)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22627257 NZAICLFBDXZRIL-IBGZPJMESA-N 492.407 5.162 0 40 JKAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccccc1OCc1ccccc1 23074759 QVTBVVXRRAAWCY-UHFFFAOYSA-N 461.949 6.021 0 40 JKAB C[C@@H](Nc1cccc(C(=O)NC2CC2)c1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 24751994 DWLZZYYYSHHXRH-QGZVFWFLSA-N 470.598 5.218 0 40 JKAB COc1ccccc1-n1c(SCCC(=O)Nc2ccccc2F)nnc1-c1cccs1 24828312 IJBOHPMBCFLXLJ-UHFFFAOYSA-N 454.552 5.264 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(C(F)(F)F)c2)c1=O 28537258 KIPBKGRYIIBUBO-UHFFFAOYSA-N 485.329 5.475 0 40 JKAB COc1ccc(OC)c(NC(=O)C2=C(C)N(c3cccc(C)c3)C(=S)N[C@@H]2c2cccs2)c1 28916986 NAUATKWBRKESLH-HSZRJFAPSA-N 479.627 5.422 0 40 JKAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 30863118 JVTVKNNKWAQUAH-DEOSSOPVSA-N 482.602 5.217 0 40 JKAB Cc1ccccc1N1C[C@H](c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)CC1=O 31903637 LLOPCHIGPIXCIC-GOSISDBHSA-N 450.369 6.220 0 40 JKAB CCOC(=O)c1cc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)ccc1Cl 32124853 FDQJJXXPRRHHLE-UHFFFAOYSA-N 452.894 5.056 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)n2)cc1 32687129 QVRAZSFOPFPCPP-UHFFFAOYSA-N 483.622 6.097 0 40 JKAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc(-c2ccccc2)on1)c1ccccc1Cl 32889140 SGRGZDOJZBJDAJ-UHFFFAOYSA-N 482.945 5.177 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)cc1 33000564 XOYDVBMELDRTKD-UHFFFAOYSA-N 451.548 5.727 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1 33415755 ZMXBEPBPBWZJDR-UHFFFAOYSA-N 480.996 5.749 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Cl 39986529 VXBGOEXAVTTXGB-UHFFFAOYSA-N 488.993 5.180 0 40 JKAB COCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(C)cc45)ccc32)c1-c1ccc(Cl)cc1 40397839 YMSRDLXZSISGLA-UHFFFAOYSA-N 497.986 5.543 0 40 JKAB Cc1ccc(-n2c(-c3ccc(Br)cc3)cnc2SCC(=O)Nc2nccs2)cc1 44086641 CWPBADFDQUKTIZ-UHFFFAOYSA-N 485.432 5.798 0 40 JKAB CC[C@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1cc(Cl)c(OC)cc1OC 49005123 JDTKHORTHVYJRH-INIZCTEOSA-N 468.985 5.757 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3ccsc3c2=O)c1 57488182 JMBYHBSDNUXBNO-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 57640747 YOMZAIDIQKFUPG-DEOSSOPVSA-N 476.650 5.543 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc3nc(SCC(=O)c4ccc(O)cc4)sc3c2)cc1 59417596 RJSVGZVDNLBUMU-UHFFFAOYSA-N 470.597 5.086 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2Cl)nc2ccsc2c1=O 67209330 CAOHOHCOXHIODE-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1cc(Cl)cc(Cl)c1 67217730 YYMOLZCBFYOCRH-UHFFFAOYSA-N 498.363 5.763 0 40 JKAB CC[C@@H](CN(Cc1nc(-c2ccsc2)no1)Cc1nc(-c2ccsc2)no1)n1nc(C)cc1C 69563680 IEKBXTKIIXCWAA-IBGZPJMESA-N 495.634 5.376 0 40 JKAB CC(C)(C)OC(=O)N(c1ccc([C@@H]2CCCCN2C(=O)OC(C)(C)C)cn1)C1CCCCC1 72215711 CIANFFCDBVMRQV-NRFANRHFSA-N 459.631 6.618 0 40 JKAB CC(C)(C)[C@H]1C/C(=C/c2ccccc2Br)c2nc3ccccc3c(C(=O)O)c2C1 89642978 CKIMEKMFZCINQF-WBILKINKSA-N 450.376 6.845 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccc(Cl)cc2)C[C@H]1c1ccccc1Cl 95945274 QAIKGOUCIAGRGD-VWLOTQADSA-N 474.391 7.215 0 40 JKAB COc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](c3ccc(C)cc3)C2)c(OC)c1 95945293 ODOGLMMKDIWLRI-HSZRJFAPSA-N 490.556 5.030 0 40 JKAB O=C1/C(=C/c2ccc3c(c2)OCCO3)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 95949647 IJOOXTYCDZLOIQ-UDWIEESQSA-N 451.400 5.204 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2 101115054 RXRSUVOXIXUHML-VMFHFQHDSA-N 470.198 5.282 0 40 JKAB O=C1Nc2ccccc2[C@@]12C=C(c1ccc(Br)cc1)Nc1cc(Cl)ccc1S2 101494003 YMEALUNTBUMRQL-QFIPXVFZSA-N 469.791 6.509 0 40 JKAB CCCCOc1cccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)c1 102649645 DLJITSILUMCSQO-PMERELPUSA-N 494.635 7.972 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(C(=O)OC)cc1 102889416 JZHYLOSWADYHOP-MHZLTWQESA-N 474.601 6.846 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/Nc3cccc(C(F)(F)F)c3)c3ccccc3C2=O)cc1 103004988 BKXXJXMEHOVKMT-PXLXIMEGSA-N 452.432 5.744 0 40 JKAB CCCOc1c(Br)cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1OCC 106380174 NVIUPIXHTSXCNQ-UHFFFAOYSA-N 497.385 6.343 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 106723210 SGFIHDJBHMQFQZ-YVLHZVERSA-N 452.757 5.738 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(C)cc1 106982242 TXGLQDKQLSPWRX-UHFFFAOYSA-N 450.793 7.545 0 40 JKAB CCOC(=O)/C=C\C=C(/OCC)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118930536 FONXZLHEFBEFHQ-PWRNJWTESA-N 484.677 6.537 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)[C@H]5OC(C)(C)O[C@@H]5CC[C@]4(C)[C@H]3CC[C@@]21C 119170383 KSKCWHFYKVFCKU-IUZGOWSFSA-N 460.743 7.353 0 40 JKAB O=C1S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1Cc1ccc(Cl)cc1Cl 214403578 KBJREOIEFAULOC-VXLYETTFSA-N 498.309 7.509 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 222707910 ZQRLUQBFXPTSOU-JOCHJYFZSA-N 481.489 6.116 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223129654 MEMNSZFXHHUMOZ-KRWDZBQOSA-N 481.489 5.601 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 223280166 IYXXJVNNIWQLNQ-SFHVURJKSA-N 465.034 5.685 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 223318212 PIJOCYXGTKNSPT-OAQYLSRUSA-N 499.479 6.088 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)cc1 223430721 LJXSBPILOOHULY-CLJLJLNGSA-N 454.599 5.362 0 40 JKAB CC[C@H](NC(=O)[C@@H](CC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 223674038 LPSYJUOXVHWNPW-VQTJNVASSA-N 487.449 5.123 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223932278 VBWAPBVTEYFXLI-SFHVURJKSA-N 461.433 5.629 0 40 JKAB COc1ccc(C(=O)Nc2cccc(Br)c2)cc1COc1ccc(-c2ccccc2)cc1 224216658 FBOCXJKXWISNFN-UHFFFAOYSA-N 488.381 6.956 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)c1 224245043 POXGRFWVULQABA-DNQXCXABSA-N 454.555 5.056 0 40 JKAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)c1 224286849 JTDPJAFNXOXAJR-UIOOFZCWSA-N 482.609 5.453 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1cccc2ccccc12 224302039 IINFFYYYNZCRGL-UHFFFAOYSA-N 452.337 6.987 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(OC)cc2)cc1 224344785 BKEQSRUDSZULKL-FTJBHMTQSA-N 454.599 5.620 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 224358925 AQDCGFXPZXXJIA-NDEPHWFRSA-N 498.598 5.524 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1cc(C)cc(C)c1 224536444 WRHHKVPUBNIKKH-UHFFFAOYSA-N 493.047 6.205 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1c(C)c(C)n(-c2ccccc2)c1C 224586963 GVSIXGOINIZEPA-SXOMAYOGSA-N 468.626 5.983 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224733443 WLUOXTBOBTWAQU-QFIPXVFZSA-N 452.664 5.403 0 40 JKAB COc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 224760431 GWEINODMKNJVAF-UHFFFAOYSA-N 486.977 5.433 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1CN(C)S(=O)(=O)c1ccccc1 224812694 UOBJTLSWNVYNPK-UHFFFAOYSA-N 493.412 5.465 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)ccc2Cl)c(C)c1 224954695 UPDVLZNMMSEVFD-UHFFFAOYSA-N 498.048 6.000 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224978746 ISXVCPASDWWDHN-SFHVURJKSA-N 477.432 5.281 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 225123363 FRFCFXVYLWUZOK-VWLOTQADSA-N 470.654 5.624 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225154366 NZYIOVULUICJEN-UXHICEINSA-N 457.058 5.902 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSc1ccccc1 225325737 VEUXNHBUIDWKKE-DEOSSOPVSA-N 454.636 5.044 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 225345495 HFZREAGCGINKFL-AREMUKBSSA-N 482.690 5.575 0 40 JKAB Cc1ccc(NC(=S)NCCSCc2c(F)cccc2Cl)cc1N1CCCC1=O 225369625 OGRSEJILRBIXKY-UHFFFAOYSA-N 452.020 5.134 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 225588141 FFYZBXLNOKZAGJ-VGSWGCGISA-N 481.489 5.949 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225642303 FFUQWNKZRNDGAG-QHCPKHFHSA-N 489.830 5.575 0 40 JKAB CSc1cccc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1 225842381 ISMVOGNZIOJTIC-UHFFFAOYSA-N 454.617 5.244 0 40 JKAB CCc1ccc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(-c3cccc(Cl)c3)n2)c1 257228642 FURGUSNANHAVDN-UHFFFAOYSA-N 450.897 6.025 0 40 JKAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257260074 LBFNSWJOLHJQBB-VWLOTQADSA-N 459.496 5.507 0 40 JKAB CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)cc1 257277009 NWBPMUXKKYNBKO-YNJKOYDBSA-N 499.030 6.043 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(C)C)ccc2Cl)cc1C 408546986 IBNSRADTJSEQNE-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB CCOc1cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCc1ccc(C)cc1 408552465 IRAJUMBDAQQRNR-UHFFFAOYSA-N 480.560 6.679 0 40 JKAB Cc1c(Cl)cccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408597907 WJCLPJLSZPKOQZ-FQEVSTJZSA-N 497.831 5.484 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)c(C)c2)cc(Cl)c1OCc1ccccc1 408618806 GUQKKOMMASJWKO-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB CCn1c(S/C(=C\c2ccc(Br)s2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408631150 CIRUPNZTFHGTIC-GDNBJRDFSA-N 496.408 5.024 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Cl)c1Cl)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408658664 OHYIUMLXNHYGBP-LHHMWQFHSA-N 489.185 6.091 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)Nc4ccc5c(c4)oc4ccccc45)CC3=O)cc2)cc1 408685112 OQYWIAQZGJZSFC-FQEVSTJZSA-N 476.532 6.678 0 40 JKAB O=C(NCc1ccccc1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1 408692437 MIQJNYKFZSOLCT-UHFFFAOYSA-N 467.754 5.280 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)cc3Cl)nn2-c2ccc(Cl)cc2)c1 408694982 NGODQNLUIUQCEP-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CCOc1cc(-c2nc(O)c3c(C)c(C)sc3n2)ccc1OCc1ccc(Br)cc1 408735946 ZUSCYHOHGKVPKX-UHFFFAOYSA-N 485.403 6.421 0 40 JKAB CC(C)c1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(C(C)C)c1O 408867740 MTELUBKJALBXRY-JAIQZWGSSA-N 474.420 6.638 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 409098104 KCIRZAHBBCLDEK-UHFFFAOYSA-N 469.825 6.292 0 40 JKAB CCc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 409108203 SHQCBQNAXPKOHZ-UHFFFAOYSA-N 474.844 7.749 0 40 JKAB Clc1ccc(COc2ccc(Cl)cc2CNc2ccc(Oc3ccccc3)cc2)cc1 409120897 WZYUYGBGIFUORJ-UHFFFAOYSA-N 450.365 7.977 0 40 JKAB CC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OC 409126926 OQVKTFDMPSVJCY-ONDHQXCVSA-N 482.440 6.252 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC)C3=O)cn(Cc3ccc(Br)cc3)c12 409135972 WYBZHARIJCAHMU-NDENLUEZSA-N 469.404 6.071 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 409168424 REFZWQWDEMPZBX-KGVSQERTSA-N 481.788 6.100 0 40 JKAB Cc1ccc(-c2sc(NC(=O)CCC(=O)c3ccc(C)c(C)c3)nc2-c2ccccc2)cc1 409196968 YLNRXOJJSKJKFT-UHFFFAOYSA-N 454.595 7.004 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Cl 409230701 FQWKQJFIXWLIMB-UZPSYVQNSA-N 462.930 5.331 0 40 JKAB CSc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 409313217 IDFOBMCSXLTGHS-UHFFFAOYSA-N 468.644 5.163 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1C)c1cc(C)cc(C)c1 409389936 RCOXLDVHJSZDQW-UHFFFAOYSA-N 487.021 5.416 0 40 JKAB CC(C)(C)CC(=O)N[C@H]1[C@H](c2cccs2)N(Cc2cc(-c3ccccc3)no2)CC[C@@]1(C)O 514289836 JAODLKSGEGKCPC-KYPHJKQUSA-N 467.635 5.022 0 40 JKAB biogenic,in-vitro O=S(=O)(c1nc(-c2ccccc2)oc1-c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 585152327 PWXOOTLDQKLDJV-UHFFFAOYSA-N 479.989 5.173 0 40 JKAB CC(C)CN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)(C)C)cc1)O2 585267901 SQSXXXDJLGWKLB-NDEPHWFRSA-N 451.607 5.493 0 40 JKAB COc1ccc(CN2CCC(Nc3ncnc4sc(C)cc34)CC2)cc1Cc1c(C)n[nH]c1C 585294443 RLCJJVNNYPQJCM-UHFFFAOYSA-N 476.650 5.016 0 40 JKAB COc1cccc(/C=C(/CC(=O)Nc2cccc(CN3CCCC3=O)c2)c2nc3ccccc3s2)c1 642112917 LYNJNZVIPWTPQB-JCMHNJIXSA-N 497.620 5.997 0 40 JKAB CN1CCCCN(C(=O)c2ccccc2C(F)(F)F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643561949 FTKKLRMRWBOEGP-GGAORHGYSA-N 474.523 5.404 0 40 JKAB COc1c(S(=O)(=O)Nc2cccc(-c3cn4ccsc4n3)c2)ccc(Cl)c1Cl 629449 SOMFGPTZFMWHNG-UHFFFAOYSA-N 454.360 5.179 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3C2=O)c(C)c1 692595 KXJZQWBGXBFXHT-UHFFFAOYSA-N 454.404 5.255 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccc(Cl)c1Cl 724985 HSULFDYYBATHHR-UHFFFAOYSA-N 460.386 5.270 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccncc2)cc1 872669 FJRJAEOEZBBOLE-UHFFFAOYSA-N 485.491 5.088 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)c(C)c1 919951 UMNBPOQRQUDNKD-UHFFFAOYSA-N 493.507 5.227 0 40 JKAB CCOc1cc(NC(=S)NC2CCCCC2)c(OCC)cc1NC(=O)c1cccc(C)c1 928874 HQESMCREAIWCCO-UHFFFAOYSA-N 455.624 5.664 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nn2C(=O)c2ccccc2Cl)cc1 1224402 LIROMWADMCSTIB-UHFFFAOYSA-N 462.962 5.326 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)C(=O)NC3CCCCC3)cc2c1 1327700 QGCBHUHIEKVUQJ-UHFFFAOYSA-N 461.606 5.322 0 40 JKAB COc1ccccc1NC(=O)N(CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O 1353186 DWRDTOXQQXJSBF-UHFFFAOYSA-N 455.558 5.430 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CC[C@@H](C)C4)cc1 1375674 KJRZXYNTDJCCMD-CQSZACIVSA-N 468.648 5.629 0 40 JKAB O=C(Nc1ccccc1SC[C@H]1CSc2nc3ccccc3c(=O)n21)c1ccccc1Cl 1406135 PHLVKMVVMAJFFS-HNNXBMFYSA-N 480.014 5.741 0 40 JKAB CCOC(=O)c1c(N[C@@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)sc2c1CCC2 1452648 OHOFSJOBGFRIHF-MRXNPFEDSA-N 467.827 5.013 0 40 JKAB Cc1cc(Cl)cc(Cl)c1OCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1824593 PTXSLZADURIKOR-UHFFFAOYSA-N 473.787 6.801 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOc1ccc(Br)cc1Cl 1825535 YEUBQAOFBRHFAE-UHFFFAOYSA-N 490.184 6.212 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(Cl)c4Cl)c3)nc2c1 1861741 ZRKWRMAKWQGYPE-CYBMUJFWSA-N 473.787 8.221 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc(Cl)c1OCc1ccc(C)cc1 2062425 CWIOWBZLTXQNKN-XKZIYDEJSA-N 465.908 6.110 0 40 JKAB CC(C)=CCCC1=CC[C@H]([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)[C@@H](C)C1 2073820 NJHGFUBJZKCARS-VSPOGIRPSA-N 498.696 7.680 0 40 JKAB CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2093341 BGBWEQMATSNZTM-UHFFFAOYSA-N 491.348 5.933 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)c3ccccc3C)sc3c2CCCC3)cc1 2182422 KSGUOUVSKLITFZ-UHFFFAOYSA-N 462.571 5.617 0 40 JKAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(OC)c(OC)c1 2379498 DSDLHAULPMQRBJ-FOPBOCKXSA-N 482.561 6.301 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)Nc1ccc(F)c(Cl)c1 2436458 VYPIGTFHZYFJLW-UHFFFAOYSA-N 477.348 5.763 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccc(OC(F)(F)F)cc1 2582362 FWJYJTAJPWLCCM-UHFFFAOYSA-N 455.845 5.329 0 40 JKAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)CCC3)c1 2661069 LUWZMUQMTIZXTA-UHFFFAOYSA-N 458.942 5.045 0 40 JKAB aggregator COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4C)c3N2)cc1OC 3012506 VTIUVTXDRXNITF-PXNSSMCTSA-N 494.901 5.775 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1sccc1OCc1ccc(Cl)cc1Cl 3134862 VRYCXCJQHFNJEJ-UHFFFAOYSA-N 480.722 7.558 0 40 JKAB Cc1cc2sc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)nc2cc1Cl 3170662 KMSAILAVEWZIJW-BBITVKMKSA-N 456.954 5.655 0 40 JKAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(SC(F)F)cc2)cc1 3187897 ZNDZJNIHKDBBIW-JOCHJYFZSA-N 488.581 5.064 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1ccc(F)cc1F 3272079 HSHRVQDSNSFMQT-UHFFFAOYSA-N 477.587 5.209 0 40 JKAB C[C@@H]1CCc2c(sc3nc(SCc4nc5ccccc5s4)n(-c4ccccc4)c(=O)c23)C1 3277700 RDCHBYNUELDBOQ-OAHLLOKOSA-N 475.664 6.474 0 40 JKAB CC(C)(C)c1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1 3291786 VVMQBXQCLZRJIP-UHFFFAOYSA-N 475.610 6.280 0 40 JKAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nc2ccccc2c1=O 3320161 NAKIIXKKHFGPLS-GOSISDBHSA-N 498.633 5.937 0 40 JKAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CNc1cc(Cl)cc(Cl)c1 3321382 NYHSAQBRLHEQLU-UHFFFAOYSA-N 483.804 6.603 0 40 JKAB CCOc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(Oc2ccccc2)c1)c1ccccc1 3329846 FNIXLSVMLOWUNM-HHHXNRCGSA-N 467.521 6.414 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl 3366371 GEKBAVYJVHQGDE-OAQYLSRUSA-N 474.866 5.444 0 40 JKAB COc1cc(/C=C/C(=O)Nc2nc(-c3ccc(C4CCCCC4)cc3)cs2)ccc1OC(F)F 3375419 CTXUUMFMSDTBEA-RIYZIHGNSA-N 484.568 7.120 0 40 JKAB Cc1sc2nc(SCc3nnc(-c4ccc(F)cc4)o3)n(C3CCCC3)c(=O)c2c1C 3444003 CKSBTNPHADJMPJ-UHFFFAOYSA-N 456.568 5.671 0 40 JKAB Cc1ccc(Cc2sc(Br)nc2NC(=O)CSc2nc3ccccc3s2)cc1 3491358 KIVZNELLZRBWRG-UHFFFAOYSA-N 490.473 6.145 0 40 JKAB CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(OCc3ccccc3)cc2)N2C(=O)CCSC2=N1 3652426 QYUFYALWLDLJPO-DEOSSOPVSA-N 464.587 5.115 0 40 JKAB Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2)c1 4091671 YRNWKKIGCPEXFX-UHFFFAOYSA-N 479.605 5.892 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccccc4)c(Cl)c3n2)cc1 4181731 SVSBOUQJSTYXAG-UHFFFAOYSA-N 460.843 5.007 0 40 JKAB CCOC(=O)C1=C(C)N2C(=NC3=C(C[C@H](C)C/C3=C/c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)S1 4482428 FRVQCCCBFWYKDX-PYLOCQFCSA-N 492.591 6.987 0 40 JKAB Cc1ccc(NCc2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccc(C)cc2)cc1 6245366 QEINNKGOEHCNHZ-UHFFFAOYSA-N 469.441 7.095 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)sc2c1CC[C@H](C)C2 6599745 PGWKPFAKQYLHBT-AWEZNQCLSA-N 479.627 6.011 0 40 JKAB COc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8606462 UBGCVORXFIBCOA-LJQANCHMSA-N 459.521 5.174 0 40 JKAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 8683790 PQEUJIILRCNXBQ-SFHVURJKSA-N 491.638 5.779 0 40 JKAB aggregator O=C(NCc1nnc(SCc2ccccc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2 8685171 ZLKIFCHLKNFUTK-UHFFFAOYSA-N 458.631 5.392 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3cccc(NC(=O)c4cccs4)c3)ccc2OC)cc1 8724205 MGMWJQUUYWOBBN-UHFFFAOYSA-N 458.539 5.937 0 40 JKAB CN(Cc1nc2ccccc2s1)C(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl 8751384 KBCQHDHUTWZRBD-UHFFFAOYSA-N 489.981 5.162 0 40 JKAB O=c1c2sc3ccccc3c2n(Cc2ccccc2F)c(=O)n1-c1ccc(F)c(Cl)c1 8756827 BCSDJZGZXOJFBV-UHFFFAOYSA-N 454.885 5.347 0 40 JKAB O=C(c1ccc(Cl)cc1)c1ccc(Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)s1 8762192 KIYNFICWLJPCMJ-UHFFFAOYSA-N 464.826 7.654 0 40 JKAB CC1CCN(c2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2Cl)CC1 8832676 PYXIOKVKUNSNGC-UHFFFAOYSA-N 472.972 6.602 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)c1 8835215 CAANMGKNHSYNDI-UHFFFAOYSA-N 495.988 6.015 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4cc(C)cc(C)c4O)c3[C@H]2c2cccc(Cl)c2)cc1 8845527 AXCWHTJOYNWZGC-AREMUKBSSA-N 487.987 5.849 0 40 JKAB O=C(CSc1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)cs1)Nc1ccc(F)cc1 8851988 PPIKWPNEDWWGPR-UHFFFAOYSA-N 469.485 5.213 0 40 JKAB Cc1ccc2nc(NC(=O)Cc3csc(SCC(=O)Nc4ccc(F)cc4)n3)sc2c1 8852119 DFZFTIJNFHAKQM-UHFFFAOYSA-N 472.592 5.112 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1F 8900640 JCQHLDMHLLJMJR-UHFFFAOYSA-N 481.941 5.374 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3c(C)cc(C)cc3C)C2)nc2ccccc21 8915839 LXVJAOOTNDLMDK-QFIPXVFZSA-N 469.585 5.570 0 40 JKAB COc1cccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c1 8923684 STFHDXFYEGKMCU-XMMPIXPASA-N 456.325 5.009 0 40 JKAB Cc1ccc([C@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2ccc(C)c(C)c2)cc1 8994829 YAWULHJUEJVSSL-MUUNZHRXSA-N 486.616 5.025 0 40 JKAB CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccccc1)[C@]21C(=O)Nc2ccccc21 9111304 XWVYRVUODLHGCT-QAZWXMQQSA-N 490.603 5.665 0 40 JKAB Cc1ccc2oc(C(=O)N(Cc3ccc(-c4ccc(F)cc4)o3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1 9130368 IAHCPBIYYPAARM-HXUWFJFHSA-N 481.545 5.278 0 40 JKAB CC(C)CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc21 9169677 WMFKPSVBSUVBEH-UHFFFAOYSA-N 465.015 5.080 0 40 JKAB CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238393 AFLIIAWKUCDWIQ-FGZHOGPDSA-N 459.550 5.044 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2F)o1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 9255048 VGWGHPXYKWQGCL-WYMLVPIESA-N 463.896 5.994 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccc(C)c5)nc4c32)cc1 9282041 NKRRQFDKBWCRRV-VWLOTQADSA-N 470.532 6.547 0 40 JKAB CCCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1c(C)cccc1CC 9390972 JADTVCBHDSOVLU-UHFFFAOYSA-N 466.695 5.863 0 40 JKAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc12 9427459 DXVMTRVZGORXBM-UHFFFAOYSA-N 478.039 5.464 0 40 JKAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)Cc2coc3c(C)c(C)ccc23)cc1 9430916 YTZIHMJSFCUHHH-UHFFFAOYSA-N 467.521 6.607 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCCCC3)cc21 9435481 ULXCUSIUKKIUJT-UHFFFAOYSA-N 470.610 5.381 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2ccc(NC(C)=O)cc2)cc1OC 9508443 FBMVUYPLLTYQLU-MHWRWJLKSA-N 482.540 5.167 0 40 JKAB COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2C(F)(F)F)o1 9578911 TXGHVSPQHZUXBW-UHFFFAOYSA-N 460.433 5.076 0 40 JKAB Cc1cccc2sc(NC(=O)c3cc(S(=O)(=O)N(C)c4ccccc4)ccc3Cl)nc12 9703312 WLGBRYVUDYMHFV-UHFFFAOYSA-N 471.991 5.336 0 40 JKAB COc1cc2nc(SCc3ccccc3Cl)n3nc(-c4ccccc4)nc3c2cc1OC 9838585 ZEYBATYYXMSEOR-UHFFFAOYSA-N 462.962 5.907 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1C 9971055 KEYWKVWJFVZZSC-UHFFFAOYSA-N 469.566 5.734 0 40 JKAB COc1ccc(-n2c(-c3ccc(Br)cc3)cnc2Nc2nc(C)cc(C)n2)cc1 10381848 LYGYATOSBHHXGY-UHFFFAOYSA-N 450.340 5.461 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N(Cc1ccco1)C1=CCCCC1 11309547 NKNOBENGOBQLCB-UHFFFAOYSA-N 471.586 5.501 0 40 JKAB COc1ccc(Cc2nnc(S[C@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)o2)cc1 11648287 LKYOEKAFCGFCBA-DEOSSOPVSA-N 459.571 5.758 0 40 JKAB COc1ccc(Cl)cc1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccc(Cl)cc3)no2)c1=O 12415127 RICSBNHPYTVZSC-UHFFFAOYSA-N 499.354 5.136 0 40 JKAB CCc1ccccc1Nc1nc(N)nc(CS[C@H](C)C(=O)Nc2ccccc2C(F)(F)F)n1 12526899 XOWLDXLIYYPQCB-CYBMUJFWSA-N 476.528 5.039 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc3ccc(OCC)cc3[nH]2)sc2c1CC[C@H](C)C2 12530051 CGNHRYGJDDIOMC-KBPBESRZSA-N 487.647 5.444 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc3oc(Nc4ccc5nc(C)sc5c4)nc3c2)cc1 12537817 YFYWUDAVFFOPJB-UHFFFAOYSA-N 466.544 5.299 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)cccc2c1=O 12541409 LXAAHLCHFNRKPQ-UHFFFAOYSA-N 471.553 5.010 0 40 JKAB Cc1ccc(-c2csc3nc(CSc4nnc(Nc5ccccc5)s4)[nH]c(=O)c23)s1 12610249 NBWVFARRUPLYCB-UHFFFAOYSA-N 469.642 5.909 0 40 JKAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)N1CCC[C@@H]2CCCC[C@H]21 12640948 CTFQYEMNOSQQKT-SIKLNZKXSA-N 480.609 5.259 0 40 JKAB O=C(c1sc2ccccc2c1Cl)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 12645453 IAERRIXOGGGSFH-UHFFFAOYSA-N 495.000 6.100 0 40 JKAB O=C(CCCCCNC(=O)OCc1ccccc1)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 12661776 UHNGQYNMAQORHC-UHFFFAOYSA-N 485.536 5.852 0 40 JKAB biogenic O=C(CSc1nnc(-c2ccccc2Br)o1)N[C@@H](c1ccccc1)c1cccs1 12700882 DSQVFSYWHSADRL-IBGZPJMESA-N 486.416 5.559 0 40 JKAB CCOc1ccccc1-c1nc(CC(=O)Nc2ccnn2Cc2c(Cl)cccc2Cl)cs1 12772739 ALWMIMXTQPWOKV-UHFFFAOYSA-N 487.412 5.942 0 40 JKAB C[C@]12C(=O)N(CCc3ccccc3)CC(=O)N1C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 12869411 JCXRQVZIUBGBLZ-ZTOMLWHTSA-N 483.999 5.096 0 40 JKAB biogenic CCOCCCn1c(S[C@@H](C)C(=O)Nc2ccccc2C(C)C)nnc1-c1ccncc1 13010820 GEFTZGOILDEYGR-SFHVURJKSA-N 453.612 5.009 0 40 JKAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)/C=C/c2cccc3cccnc23)cs1 13023137 WZOGDFUGYYQVGK-ZHACJKMWSA-N 497.498 6.151 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N(C)Cc1ccc(Br)s1 13039369 NBVMDUXUKUPILT-UHFFFAOYSA-N 496.430 5.703 0 40 JKAB CCOc1ccc(-c2nc(-c3cc(C)n(-c4c(C)n(C)n(-c5ccccc5)c4=O)c3C)cs2)cc1 13073269 HZONITKLPGOYGA-UHFFFAOYSA-N 484.625 6.081 0 40 JKAB O=C(CSc1nnc2n(Cc3c(F)cccc3Cl)c3ccccc3n12)N1CCc2ccccc21 13084171 XLGGNCPXBBVJRW-UHFFFAOYSA-N 491.979 5.206 0 40 JKAB CCNc1nnc(S[C@@H](C)C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)s1 13128157 LELPWDMFZXWLCI-ZDUSSCGKSA-N 455.634 5.290 0 40 JKAB O=C(O)c1ccccc1Sc1c(-c2ccc(OC(F)F)cc2)nc2ccccc2c1-c1ccccc1 13131919 VWZWUBNBXUMURV-UHFFFAOYSA-N 499.538 8.020 0 40 JKAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc(CNC(=O)C(C)(C)C)s4)o3)cc2C1 13164744 FEAFOEJEKJGQJG-CYBMUJFWSA-N 489.688 5.622 0 40 JKAB COc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13496690 KCOBLMTURCNGPX-GDLZYMKVSA-N 499.586 5.691 0 40 JKAB CCC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500075 QZFZWNILDMXKEF-HHHXNRCGSA-N 498.675 5.660 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13500118 CVZUPEHYUAHNGM-DEOSSOPVSA-N 462.642 5.614 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(C(C)=O)cc2)c1 13502263 FEUNYELFFIZBNJ-HHHXNRCGSA-N 485.584 5.130 0 40 JKAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1Cl)c1c(ncn3nc(-c4ccncc4)nc13)O2 13539902 TYDRRGTWWPAPPP-JOCHJYFZSA-N 491.942 5.620 0 40 JKAB Cc1ccc(Cl)cc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 13674278 JWWTZHIFZBTHBP-HXUWFJFHSA-N 499.076 6.019 0 40 JKAB CCCCOCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(F)cc2)n(C)c2ccccc12 13943853 SBSSOONVJQTFNN-GDLZYMKVSA-N 470.588 6.736 0 40 JKAB O=C(CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)NCCc1ccc(Cl)cc1 13945807 BVSRLBSRRJQOIW-SANMLTNESA-N 457.961 5.116 0 40 JKAB Cc1c(Cl)cccc1-n1c(=S)[nH]c2sc3c(c2c1=O)CCN(Cc1ccccc1)C3 14162736 GZBIDZARDVSFFF-UHFFFAOYSA-N 454.020 5.630 0 40 JKAB COc1c(C(=O)NC(=S)Nc2ccc(C(C)C)cc2)cc2ccccc2c1Br 14270007 UFYKBMWXYATZAO-UHFFFAOYSA-N 457.393 5.861 0 40 JKAB COc1c(C(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)cc2ccccc2c1Br 14271405 QHSDLHHPTBFVTH-UHFFFAOYSA-N 473.436 5.040 0 40 JKAB COc1ccc2nc(NC(=O)/C=C/c3cc(Br)cc(Br)c3OC)sc2c1 14278115 XVGFEPLYFDRVNS-ZZXKWVIFSA-N 498.196 5.490 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)Nc3cc(Cl)ccc3Cl)cccc2c1=O 15043587 SRRNYYBNQDVCRK-HNNXBMFYSA-N 496.346 6.259 0 40 JKAB COc1cc(Cl)c(C)cc1NC(=O)C[C@H]1SC(Nc2cccc(C(F)(F)F)c2)=NC1=O 15231896 OIPHXZXIOVASKH-MRXNPFEDSA-N 471.888 5.115 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)cc1 16001110 IIKMSXIVBSFIFU-ZEQKJWHPSA-N 489.641 5.662 0 40 JKAB COC(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3)n(-c3cc(C)ccc3C)c2=S)cc1 16769746 JMNJRBGSOKFJRG-UHFFFAOYSA-N 472.570 5.112 0 40 JKAB COc1cccc(-c2nc(CSc3nc4ccccc4c(=O)n3C(C)C)c(C)o2)c1OC 16991624 LTTNXZFSQZHBID-UHFFFAOYSA-N 451.548 5.250 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 18173303 SWULWEQWPIMMSK-SDNWHVSQSA-N 475.331 7.714 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(SC)cc1 19820555 BLRRWCHSSGOLMG-RPBOFIJWSA-N 485.609 5.116 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@@H]1c1ccc(SC)cc1 19820825 KFPCLXDEOWEDLG-JWQCQUIFSA-N 485.609 5.382 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccccc1 20108704 DJCVTLZBWOROII-HSZRJFAPSA-N 456.995 5.658 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)c1 20411378 UOCIBZSISBJWEP-UHFFFAOYSA-N 473.598 6.534 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(Cl)cc2)cc1 20448760 ALKQJOJIGXTBSK-GOSISDBHSA-N 483.033 6.075 0 40 JKAB Cc1ccc(C(=O)NCc2ccc(OC(C)C)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 22514972 HWOMMBHGXJBGQE-UHFFFAOYSA-N 466.603 5.130 0 40 JKAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N[C@@H](c1ccccc1)c1cc2ccccc2o1 23990293 GEGYOLNAAWTGRS-VWNXMTODSA-N 496.510 6.160 0 40 JKAB COc1ccc(C(=O)Nc2ccnn2Cc2cccc(Cl)c2Cl)cc1OCc1cccnc1 24749990 PVOAYLSJQMVZPZ-UHFFFAOYSA-N 483.355 5.473 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](NCC12CC3CC(CC(C3)C1)C2)c1ccccc1 25393178 URTMAINKZICZPE-IZKRSNETSA-N 476.970 6.845 0 40 JKAB O=C(NC[C@H]1CCCO1)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1 27024103 XDVVAYFUIZLOJN-JHRFGPFWSA-N 484.474 5.032 0 40 JKAB Cc1cc(-c2ccccc2)nn2c(SCC(=O)Nc3ccc(SC(F)F)cc3)nnc12 27526385 NUDBPBIMLVEJJH-UHFFFAOYSA-N 457.531 5.145 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CN1CCc2ccccc2C1 28296685 LOIUEPSTAMZJFQ-SSEXGKCCSA-N 486.659 7.011 0 40 JKAB Cc1nc(S[C@@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)n(C[C@H]2CCCO2)c1C 29589884 LTMYTXGHZSIBNS-LSDHHAIUSA-N 456.593 5.090 0 40 JKAB CC[C@H](C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccccc1)S(C)(=O)=O 30850730 GSXGIAPICPWSPT-RUZDIDTESA-N 492.641 5.398 0 40 JKAB Cc1ccccc1N1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C(C)C)cc2)CC1=O 31903582 XWPQHPBYHQGJHF-ZEQRLZLVSA-N 483.612 5.429 0 40 JKAB O=C(Oc1ccc(Br)cc1)c1nc(SCc2ccc(F)cc2)ncc1Cl 32623462 NGBFXAANVGYPOV-UHFFFAOYSA-N 453.720 5.543 0 40 JKAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1cccc(Cl)c1)N2c1cc(C(F)(F)F)ccc1Cl 32640945 MYJVLPBDGQMJOC-DOTOQJQBSA-N 495.375 5.287 0 40 JKAB Cc1oc2nc(S[C@H](C)C(=O)N3CCc4ccccc4C3)nc(NC(=O)c3ccccc3)c2c1C 32754596 JLPYJKGFPULZRD-GOSISDBHSA-N 486.597 5.157 0 40 JKAB CC(C)n1ncc2cc(NC(=O)c3ccc(Oc4cccc(Br)c4)nc3)cnc21 32926189 RFHRIVHPCCWTPP-UHFFFAOYSA-N 452.312 5.214 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2[C@@H]2CCCC[C@H]2C)c1 32954410 XNJGVVWNOJUQNS-XMSQKQJNSA-N 480.634 5.753 0 40 JKAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)ncn2)cc1 33311994 LONKUCRWWDFXLP-UHFFFAOYSA-N 450.970 5.018 0 40 JKAB CCc1cccc(C)c1NC(=O)Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21 35371897 XRDWKUFRQJFRJK-UHFFFAOYSA-N 468.532 5.048 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 36735402 RJSLMDKHWLIBJE-INIZCTEOSA-N 465.324 5.502 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccccc1 38755114 HBQYJKKAYJRIGW-SMCANUKXSA-N 492.644 6.289 0 40 JKAB CCc1cccc2c(/C=C3\NC(=S)N(c4ccc(C)c(C)c4)C3=O)cn(Cc3ccccc3F)c12 39556336 WDUCXGCDCXQIAZ-YSMPRRRNSA-N 483.612 6.270 0 40 JKAB COc1ccc2cc([C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3C(F)(F)F)ccc2c1 40145442 SNTHQDZAMOWIKA-MRXNPFEDSA-N 458.480 5.446 0 40 JKAB Cc1nccn1Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 44939115 XXEQNPGHAOUHHI-UHFFFAOYSA-N 466.585 6.042 0 40 JKAB Cc1c2c(=O)n(-c3ccc(F)cc3)[nH]c2cc(=O)n1CCC(c1ccccc1)c1ccccc1 50128888 WMUSTIXCQNCPQH-UHFFFAOYSA-N 453.517 5.150 0 40 JKAB CCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1 57472787 BYXFTMVCJHQHPG-UHFFFAOYSA-N 463.990 5.391 0 40 JKAB O=C(Nc1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccccc32)cc1)Nc1ccc(Cl)c(Cl)c1 59474641 YUFBTVPUVXBSIH-HSZRJFAPSA-N 470.312 5.050 0 40 JKAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCc3ccccc3Cl)sc2c1 59478028 UQWUMXVDXAFAAL-HOTGVXAUSA-N 461.008 6.072 0 40 JKAB CCc1ccc(-c2noc(-c3nn(-c4cccc(Br)c4)c(=O)c4ccccc34)n2)cc1 64949967 WMIZDOTVRQQQRU-UHFFFAOYSA-N 473.330 5.428 0 40 JKAB Cc1cc2nc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n(-c3ccccc3)c(=O)c2[nH]1 67299719 DFZPZJVHYIRCAL-UHFFFAOYSA-N 492.910 5.425 0 40 JKAB COc1ccc(-c2nc(SCC(=O)N(c3ccccc3)C(C)C)nnc2-c2ccccc2)cc1 67321175 NUMUGWPXBLFCOR-UHFFFAOYSA-N 470.598 5.748 0 40 JKAB O=C(O)CCC(=O)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 71924254 YWGYJODIWNXVBM-QHCPKHFHSA-N 470.554 5.143 0 40 JKAB Fc1ccc(Cl)c([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)c1 72332635 HCMGQUAVSAPMRW-FXAWDEMLSA-N 463.759 6.545 0 40 JKAB c1ccc(-c2csc3nc(CN4CCOCC4)nc(NCCc4ccc(-n5cccn5)cc4)c23)cc1 95947224 VNQGEKILBRLNGL-UHFFFAOYSA-N 496.640 5.031 0 40 JKAB O=C(OCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1)c1cccs1 96398682 MFDPXYFFGCZQOX-XOOPPZDBSA-N 492.547 6.006 0 40 JKAB O=C(CSc1nnc2ccccn12)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@H]1c1cccs1 96494710 OBVAJBMFLMIYJN-BEYLFMHHSA-N 491.667 5.768 0 40 JKAB C[C@H]1CCCN(S(=O)(=O)c2nc(-c3ccc(Br)cc3)oc2-c2ccc(Cl)cc2)C1 98086560 WYFGSLOXFIQTCD-AWEZNQCLSA-N 495.826 5.845 0 40 JKAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 100425789 JXXRNBBHEKYACK-MNNSJKJDSA-N 452.554 6.574 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]32CCOC(C)(C)C2)cc1OC 100748103 LOALXCOTIUEAPI-DVECYGJZSA-N 487.394 5.295 0 40 JKAB biogenic Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c12 103007976 BIOORWWIIPJXCH-XLBJILASSA-N 456.615 6.012 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccc(Cl)cc2Cl)cc1OC 108229359 XZAAEWMVDAJIBN-UHFFFAOYSA-N 480.129 5.648 0 40 JKAB CC(C)Cc1nc(CSc2nnc(COc3ccccc3F)n2[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)no1 109011485 QDTRFTUZTGDZPR-YDZRNGNQSA-N 485.629 5.867 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(Sc4ccc(C)cc4)o3)C2=O)o1 109015805 YQQFGODDJOHLJU-WOJGMQOQSA-N 455.513 5.355 0 40 JKAB CC(=O)O[C@@H]1C=C2[C@H](OC(C)=O)C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@]2(C)CC1 118913866 KFYYRJPCJHIFRL-WHTWPKFQSA-N 486.737 7.501 0 40 JKAB biogenic,in-vitro CC[C@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118916902 IZEUIYYDWBKERE-XPDIXIBYSA-N 454.739 8.372 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 222618488 TUFVDPIJVMIJMQ-RDPSFJRHSA-N 475.098 5.977 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1cccc2ccccc12 222831265 BSITULFJUQCLHB-UHFFFAOYSA-N 464.974 5.005 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCSCc1cccc(Cl)c1 223158697 CCINBUZRUMFAKK-JCMHNJIXSA-N 454.979 5.062 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 223226303 KNDLTGNARHTMNK-JOCHJYFZSA-N 461.071 5.604 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 223365202 VBLGRWWSTZTGHX-SFHVURJKSA-N 481.489 5.950 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 223370322 GRLPQSFBANWOGO-MRXNPFEDSA-N 469.840 5.913 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c2ccccc2)cc1 223417695 UVWBFMHWICARRD-QFIPXVFZSA-N 480.630 5.083 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1 223436841 GRUWEMOHHQJIJM-RPBOFIJWSA-N 476.001 6.176 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cc2ccncc2)cc1 223482203 PQUNVWAMUORLIV-UHFFFAOYSA-N 492.000 5.160 0 40 JKAB CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 223525525 PLURXPMPZJYBOM-AREMUKBSSA-N 480.992 5.024 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 223596204 BOZVAKRBIVZNOU-FQEVSTJZSA-N 495.845 5.205 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 223732534 MYPLMCGMBBPBHU-DEOSSOPVSA-N 459.030 5.531 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)cc1 223775850 OFABNWCACUCIRW-ZEQRLZLVSA-N 471.538 5.226 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1COc1ccc(-c2ccccc2)cc1 224217400 UMWQRUVDLQJEDK-UHFFFAOYSA-N 478.375 7.500 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 224272533 XDYMRJYIBKSVGF-DEOSSOPVSA-N 457.014 5.202 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224280565 QOZOFAJRQAOQHR-MUUNZHRXSA-N 486.656 5.491 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccccc1 224285476 TZLXAYRRCUALRA-QHCPKHFHSA-N 459.055 5.688 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C(=O)OC)cc1 224354026 MYPLLYPUQDTAIX-FTJBHMTQSA-N 482.609 5.398 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c1 224361989 SFHIFSBORKPDGD-RRPNLBNLSA-N 452.627 6.481 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 224385896 ONMGCIPFJYUTMP-AWEZNQCLSA-N 490.258 6.032 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224389644 BAPFVEIWHKEFSK-AREMUKBSSA-N 477.048 5.746 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 224476554 NEQYZILISBNLNT-IBGZPJMESA-N 476.231 5.786 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1ccccc1Cl 224479534 KKJRZMYWZLUCJY-UHFFFAOYSA-N 487.983 7.149 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224639922 JGNHVJASVXNMRR-VWLOTQADSA-N 464.650 5.272 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl 224732965 BEWHVMFJOAROCL-HNNXBMFYSA-N 495.820 5.260 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 224774756 XKLDFTOFROVELQ-OAQYLSRUSA-N 465.421 5.260 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 224789023 SYOFDMSQAHFLIQ-MHZLTWQESA-N 475.032 5.581 0 40 JKAB CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccc[nH]3)cc2Cl)CC1 224977854 FXNAMHBEIVVMCW-DHIUTWEWSA-N 452.027 5.477 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225124297 WRGWWSOACSMNLS-FCHUYYIVSA-N 485.628 5.221 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 225130442 LCQQSKFCEGRSHB-VWLOTQADSA-N 487.109 6.138 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1OC 225192988 MVHKKUQTICXBNZ-RRPNLBNLSA-N 497.624 5.407 0 40 JKAB O=C(O)C[C@@H](NC(=S)Nc1ccc(Oc2ccccc2)nn1)c1ccc(Cl)cc1Cl 225222201 JMFVYDOPMDPQFM-MRXNPFEDSA-N 463.346 5.078 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CC(c1ccccc1)c1ccccc1 225463671 LEKMVQJCWQXMKB-LJQANCHMSA-N 479.418 5.134 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 225494813 HLYIBVXJPWSBLR-XXBNENTESA-N 461.071 5.604 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 225632086 UISTUYYMFTVTIF-CYFREDJKSA-N 467.009 5.594 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 225642406 HAOULCLZPVTNHL-QRWLVFNGSA-N 469.384 5.233 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225660571 FQABOAGHLKWXOS-DFHRPNOPSA-N 474.620 6.070 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 225723442 MCXYJLWDIFPDJA-VFNWGFHPSA-N 453.385 5.397 0 40 JKAB CCOc1ccc(C2(NC(=S)Nc3ccc(Br)c(Cl)c3)CCCC2)cc1 225859806 IPQDAWVNCXWDBI-UHFFFAOYSA-N 453.833 6.257 0 40 JKAB Cc1cc(OCC2(CC(N)=O)CCN(C(=O)c3ccc(-c4ccccc4F)o3)CC2)ccc1Cl 257259131 KWZCRDCGLGTJQH-UHFFFAOYSA-N 484.955 5.224 0 40 JKAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cccnc4-c4scnc4C)C3)o2)cc1 257264464 LUMZVKWAVPSZLV-LJQANCHMSA-N 474.586 5.121 0 40 JKAB O=C(O)c1ccc([C@H]2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1COc1ccc(Cl)cc1 257296545 RDHHQZOTRGZDFL-HSZRJFAPSA-N 485.367 5.572 0 40 JKAB CC(C)CNC(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 408584879 WDZVZUDCXZTXDN-UHFFFAOYSA-N 450.775 5.225 0 40 JKAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)ccc1OCC 408588040 WLSGOEQFQJTQPP-UHFFFAOYSA-N 472.588 5.606 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)c2)c(C)c1 408640839 JZIFNTJKSCBBLA-LJQANCHMSA-N 461.949 5.201 0 40 JKAB O=C(Nc1ccc(Br)cc1Cl)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408642113 NUFYVENPPXCBDV-VIFPVBQESA-N 462.558 5.401 0 40 JKAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)cc1 408665276 LDDJMHSFUPPVDC-UHFFFAOYSA-N 496.563 6.231 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)c(C)c2)cc1C 408674927 MTTACJSCAVRSKN-UHFFFAOYSA-N 493.412 5.737 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nn2-c2ccccc2C)c1 408696096 WCHLCCMVNXKVNW-UHFFFAOYSA-N 460.537 6.596 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1)c1ccccc1Br 408722285 GJSCRFRAZJGSIF-UHFFFAOYSA-N 469.791 7.145 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)cc1 408749604 IACMHMLIFXCAQK-QZTJIDSGSA-N 465.600 5.015 0 40 JKAB O=C1S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)N1c1ccccc1 408820318 VLODNLXUODBXNX-STZFKDTASA-N 466.356 6.269 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 409006282 ZYMPUQPYRPYCCL-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(Cl)c2)C1=O 409010961 GMTKBMMIAQJBJC-HIPSJFSSSA-N 494.396 5.869 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C1=O 409061487 XXRBUOHDRPMBDE-GRSHGNNSSA-N 470.805 7.062 0 40 JKAB CCOc1cc(C(=O)Nc2cccc(I)c2)ccc1OCc1ccccc1 409091729 UAXKBRYXWFFWEL-UHFFFAOYSA-N 473.310 5.521 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1O[C@H](C)CC 409165724 BEKPRLNUUSQQBP-NWGMWSOJSA-N 490.419 6.262 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)c2ccccc12 409175528 ZYPSNIGJZYGJQY-SRZZPIQSSA-N 466.946 5.485 0 40 JKAB Cc1ccc(-n2c(-c3ccccc3)cc(/C=C(\Sc3n[nH]c(C)n3)C(=O)O)c2-c2ccccc2)cc1 409195596 UGRKVPDZGPFZFJ-ITYLOYPMSA-N 492.604 6.764 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4F)C3=O)cc2)cc1 409230868 GTIYGNYMCFHHLZ-HMAPJEAMSA-N 478.570 5.960 0 40 JKAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C1=O 409243871 VPPQYDVHXACRRU-WOJGMQOQSA-N 450.329 5.614 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1Br 409332573 QJPQPXSRVCKGIO-YBFXNURJSA-N 489.391 5.256 0 40 JKAB O=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)Cc1ccccc1)CC2 643557937 ASDNSQAGMCGTIX-UHFFFAOYSA-N 469.025 5.264 0 40 JKAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCc3ccc(Cl)cc3)Cc3ccccc31)N2C 643577219 AGDKYTLKHKWMDT-RPBOFIJWSA-N 482.068 5.301 0 40 JKAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc21 643579397 WROJKRZMJKEJCN-UHFFFAOYSA-N 484.084 5.840 0 40 JKAB CCOc1ccccc1C(=O)N1CCCCCCCCN(C(=O)COC)c2ccccc2C1 2037884933 JSYAGEMVPHEDCT-UHFFFAOYSA-N 452.595 5.061 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1 863700 KRQLECNTPWINOG-UHFFFAOYSA-N 497.546 5.937 0 40 JKAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3C)n2-c2ccccc2)c(C)c1 887062 FSXXRXABONRUHG-UHFFFAOYSA-N 457.603 5.535 0 40 JKAB CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)COc1cccc2ccccc12 933467 DLFDQNUTXAUFKW-UHFFFAOYSA-N 490.581 5.969 0 40 JKAB COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)n2)cc1C 955927 PSJPTDSPPRPMIU-UHFFFAOYSA-N 481.603 5.078 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1)c1cccs1 1264274 DWVIIGFUNVBTCB-UHFFFAOYSA-N 451.345 6.168 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 1371119 XFHHYWCBESQXGC-HSZRJFAPSA-N 467.013 5.317 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](CC)c3nnnn3C3CCCCC3)cc2c1 1374029 YPFZNYPOAGDFSO-VWLOTQADSA-N 474.609 5.329 0 40 JKAB O=C(c1ccc(Cl)c(Cl)c1)N1CCC(c2cc(-c3cccc(C(F)(F)F)c3)[nH]n2)CC1 1399740 LBHRVXDPHQAQJH-UHFFFAOYSA-N 468.306 6.422 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12 1811319 WILALPQMPHUQIB-UHFFFAOYSA-N 478.573 7.059 0 40 JKAB CC[C@@H](OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)c1ccccc1 2079101 QNCNODULADDXDD-HHHXNRCGSA-N 472.544 6.782 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(SCCc4ccccc4)n(Cc4ccccc4)c(=O)c23)C1 2183511 HREYEDVNHIBFFY-JOCHJYFZSA-N 488.722 6.992 0 40 JKAB COc1cc([C@H](Nc2ccccc2)[P@](=O)(OC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC 2265393 ZXJAGBYSAQFYHH-QYTMHSNXSA-N 498.560 5.918 0 40 JKAB CCOC(=O)c1c(C(C)(C)C)oc2cc(Br)c(OCc3c(F)cccc3Cl)cc12 2319358 BYVNWIYFSYOQFT-UHFFFAOYSA-N 483.761 7.041 0 40 JKAB CCCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2357679 FXDPGNQLQCKWOC-UHFFFAOYSA-N 465.663 5.183 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(-c2ccc(Br)cc2)o1 2427511 CBMNWMVDKDVRCX-UHFFFAOYSA-N 470.392 5.436 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccc(Cl)cc1 2451001 JXRSBFOKVWIXJA-UHFFFAOYSA-N 455.370 5.972 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cc5c(s4)CC[C@@H](C)C5)cc3)sc2c1 2629044 YDZWWZWBRJWYEW-OAHLLOKOSA-N 476.623 6.254 0 40 JKAB CCc1ccccc1-n1c(S)nnc1-c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)F 2791224 GDAPWKBNFQXMTD-IEBWSBKVSA-N 452.534 5.345 0 40 JKAB O=C1CS[C@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N1c1ccc(Cl)c(Cl)c1 3052589 GASSPWUEKPDWJE-HSZRJFAPSA-N 489.811 6.126 0 40 JKAB COc1ccccc1N(C(=O)c1ccc(C)cc1)c1nc(C(F)(F)F)c(-c2ccccc2)s1 3082776 GMSYQSONSYESJV-UHFFFAOYSA-N 468.500 7.124 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2CCc2ccccc2)cc1 3259593 QYZXHDQQLWZAQR-UHFFFAOYSA-N 486.597 5.130 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)c3ccc(SC)cc3OC)cc12 3279021 PUYAGASYQFTNRR-UHFFFAOYSA-N 462.523 6.226 0 40 JKAB CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)Nc3ccccc3C(C)(C)C)c2)CC1 3292669 YEQQQEWGGXTXDU-UHFFFAOYSA-N 493.467 5.420 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3c(C)cc(C)cc3C)n2-c2ccc(OC)cc2)cc1 3299091 KIRCDMZDNJTICW-UHFFFAOYSA-N 473.598 5.852 0 40 JKAB COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1OC 3352216 YGFNXWPQGVVTJG-UHFFFAOYSA-N 466.946 5.031 0 40 JKAB Cc1c(-c2ccccc2)sc(NC(=O)c2cc3c(s2)CCCCC3)c1C(=O)N1CCOCC1 3435639 WOAYZQIWWBAILS-UHFFFAOYSA-N 480.655 5.779 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1c(Cl)cc(Cl)cc1Cl 3486673 BFLGEPVMILVQJN-UHFFFAOYSA-N 493.597 6.190 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccc(F)cc1 4122743 RVWDJCJBLQMTLX-UHFFFAOYSA-N 463.534 5.893 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(-c4ccc(C(C)(C)C)cc4)nnc23)cc1 6148383 LJDSDLYINXRWND-UHFFFAOYSA-N 485.613 5.376 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 6280764 YXWCARDRWUTIGD-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CCOc1ccccc1NC(=O)c1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)OC)c1C 6631549 RLKJXZKBMLFIRY-UHFFFAOYSA-N 496.629 5.649 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1cc(C(F)(F)F)ccc1Cl 8413829 XZNMCZKIISQZBJ-UHFFFAOYSA-N 488.918 7.412 0 40 JKAB COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(-c4cccs4)nn32)c(OC)c1 8436913 SMNGWAKCJXIXHQ-JOCHJYFZSA-N 491.548 5.091 0 40 JKAB COC(=O)C1=C(C)Nc2sc(C(=O)C34CC5CC(CC(C5)C3)C4)c(N)c2[C@H]1c1cccs1 8448508 IREZVLDCPFDBDF-BYGQBDBRSA-N 468.644 5.795 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 8641493 KARSKNCKWODOLL-UHFFFAOYSA-N 490.032 5.029 0 40 JKAB CCc1cccc(C)c1NC(=O)c1sc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2c1N 8732787 FSZZTAVATVVAIB-UHFFFAOYSA-N 477.633 7.644 0 40 JKAB CCCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 8738229 GSMMDYXGJMBJND-UKILVPOCSA-N 453.369 7.025 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2OC)CC1=O 8755268 AAONBCVVZKOKJF-NRFANRHFSA-N 455.558 5.207 0 40 JKAB Cc1cccc(C)c1N1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2)CC1=O 8828215 KGESGPCTDYAZQE-QHCPKHFHSA-N 453.586 6.033 0 40 JKAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 8869366 JBDBUZAUYKCDKE-QFIPXVFZSA-N 476.554 5.414 0 40 JKAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](C(C)C)N1C(SCc1ccc(Cl)c(Cl)c1)=N2 8873484 PLWZGCUPMOGQOI-LJQANCHMSA-N 478.401 5.559 0 40 JKAB COc1cc(NC(=O)c2cc3ccccc3c(Br)c2OC)ccc1NC(=O)c1ccco1 8900755 PLKKLPDOQIWHEW-UHFFFAOYSA-N 495.329 5.717 0 40 JKAB COc1ccc(Cl)c(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)cc3)CC2=O)c1 8915827 UWTFBURYLCEEBO-LJQANCHMSA-N 475.976 5.606 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)c4cccs4)c2)N3)C1 8919812 BDUJXAGOQYWNSO-OPAMFIHVSA-N 480.655 6.999 0 40 JKAB CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 8952455 IZEUIYYDWBKERE-ZRODXFKISA-N 454.739 8.372 0 40 JKAB biogenic,in-vitro COc1ccc(-c2nc3c(c(SCc4cccc(Cl)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116476 BNUNBISYNWOLFM-UHFFFAOYSA-N 492.000 5.990 0 40 JKAB CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1cccc(C)c1 9119024 XTKXAFOSDOQDMK-UHFFFAOYSA-N 478.589 5.176 0 40 JKAB COC(=O)c1ccc(Oc2c(-c3ccc(OCc4ccc(F)cc4Cl)cc3O)n[nH]c2C)cc1 9130752 PTQZBVIEDFUDNQ-UHFFFAOYSA-N 482.895 6.041 0 40 JKAB Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(Br)cc2)c1 9159648 STKZUNVPSSGBDQ-OAQYLSRUSA-N 461.315 5.317 0 40 JKAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3cccs3)=NN2S(C)(=O)=O)cc1 9260614 NZHAYBDDSCMZET-QFIPXVFZSA-N 462.600 5.020 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3ccco3)s/c(=N\c3ccccc3)n2Cc2ccco2)cc1 9360993 NRSGQBOFUAMLLZ-RQZHXJHFSA-N 455.539 6.244 0 40 JKAB O=C(Cc1cccc2ccccc12)Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1 9366707 DBSGCPBSEOJYCP-UHFFFAOYSA-N 459.518 6.184 0 40 JKAB CCCCSc1nnc(CNC(=O)c2c(F)cccc2Cl)n1-c1cccc(Cl)c1 9369015 WAGJYXQZINLFQI-UHFFFAOYSA-N 453.370 5.535 0 40 JKAB Cc1cc(C)cc(OC(=O)c2cccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)c1 9371807 KRMMYGGJFIBYNM-RAWLKHAVSA-N 499.566 5.919 0 40 JKAB COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cccc(Oc2ccccc2)c1 9409062 ACGBFQUSJCCWAH-SANMLTNESA-N 455.514 5.156 0 40 JKAB COc1ccc(CCn2c(C)c(C)c(-c3nc4ccccc4[nH]3)c2NC(=O)c2ccco2)cc1 9421457 ZVAVOVIZSMTQRO-UHFFFAOYSA-N 454.530 5.745 0 40 JKAB CCCCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 9435590 GZFVACPRIMGUPI-UHFFFAOYSA-N 470.610 5.318 0 40 JKAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSCc2ccccc2)cc1 9443973 DCPIXOBTYFETOU-XMMPIXPASA-N 495.442 6.069 0 40 JKAB Cc1ccc2nc(N3N=C(c4cccs4)C[C@@H]3c3cccs3)nc(-c3ccccc3)c2c1 9495187 XSUWUSNIPBJRMB-JOCHJYFZSA-N 452.608 7.084 0 40 JKAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCC(=O)Nc3ccc(F)cc3F)[C@@H]2c2cccs2)cc1 9603670 HUFFDHLWJJCXIJ-HOYKHHGWSA-N 484.524 5.001 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c1 9642889 OHCAPDBUBIXPNJ-UHFFFAOYSA-N 485.965 5.025 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)nc2ccccc2c1=O 9664939 VZNOMKZZRDRIFZ-UHFFFAOYSA-N 485.396 5.435 0 40 JKAB CN(C)C(=O)[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)c1ccccc1 9669789 NJDILAZWECJSDZ-JOCHJYFZSA-N 463.006 5.568 0 40 JKAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1)Nc1ccc(F)c(Cl)c1 9752580 CNXFFQBTXJXZFR-UHFFFAOYSA-N 471.941 5.781 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nc(-c3ccccc3Br)n[nH]2)c2ccccc2)c1 9797997 KMDAERAQDKHMQE-NRFANRHFSA-N 493.430 6.323 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3C)C(C)C)n2CC)cc1 9850808 MMZUERWBDKNXTN-HSZRJFAPSA-N 479.650 5.027 0 40 JKAB Cc1ccc(CNc2nc(NCc3ccc(C)cc3)n(C(=O)/C=C/c3ccc(F)cc3)n2)cc1 9907542 GKADSTPRHRCEKV-DTQAZKPQSA-N 455.537 5.612 0 40 JKAB CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 12193995 DWNFCIDHHPYRCC-NOZRDPDXSA-N 453.369 6.943 0 40 JKAB CCc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 12194550 BKHWFTIRTVDAMI-VWNXMTODSA-N 457.788 7.452 0 40 JKAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CSc2nnc(-c3ccoc3C)n2C)cc1 12195245 XJZQKQAWSOTJBM-UHFFFAOYSA-N 498.992 5.959 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccccc1Oc1ccccc1 12549283 LGAHYKARQTWUEO-UHFFFAOYSA-N 490.588 6.729 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CCSc3ccc(C)cc3)cc2)cc1 12564747 KHDQZEPIQVKCOF-UHFFFAOYSA-N 492.597 5.310 0 40 JKAB Cc1cc(Br)c(NC(=O)[C@H](C)N[C@H]2CCCc3ccccc32)c(Br)c1 12630887 BEOGAYAWHNPLBW-UGSOOPFHSA-N 466.217 5.514 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(Nc3ccccc3OCC)s2)cc1 12649443 XBHYSRPZNAWMJQ-UHFFFAOYSA-N 486.619 5.368 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccco3)n2[C@@H]2CCCC[C@H]2C)cc1 12788668 HMWVYAWWVBZFIN-DYESRHJHSA-N 454.596 5.049 0 40 JKAB O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1 12860916 HQTZGAOGOKCVRE-UHFFFAOYSA-N 454.982 7.387 0 40 JKAB Cc1cc(Br)c(NC(=O)CN2CCc3sccc3[C@@H]2C)c(Br)c1 12928070 CDWZBVKSWOZVIW-NSHDSACASA-N 458.219 5.139 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 13034036 IUSPECDWOYMGEB-VWLOTQADSA-N 462.642 5.478 0 40 JKAB O=C(Nc1ccccc1F)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl 13145913 ZXNGOOUNENVEJY-UHFFFAOYSA-N 454.310 5.577 0 40 JKAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)Nc1ncc(C(F)(F)F)cc1Cl 13148608 MUMVEJQBUJMPST-UHFFFAOYSA-N 480.924 6.156 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13498249 PKQFPXBKWQXKRG-AREMUKBSSA-N 462.615 5.441 0 40 JKAB CC(=O)c1cccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2F)c1 13502146 HZIKEXVIHCSRKL-SANMLTNESA-N 473.548 5.260 0 40 JKAB Cc1ccc(CN(c2ccc3sc(C(=O)Nc4cc(Cl)ccc4C)cc3c2)S(C)(=O)=O)cc1 13584191 DYYYIIKDVUNYKI-UHFFFAOYSA-N 499.057 6.390 0 40 JKAB CCCC1=C(C(=O)OCC)[C@@H](c2cccc(Oc3ccccc3)c2)n2c(nc3ccccc32)N1 13634893 NFJPKBONMQNWHQ-AREMUKBSSA-N 453.542 6.461 0 40 JKAB COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccc(OC)cc2)cc1 13779278 ZUBAVSJQPYIZRI-VWLOTQADSA-N 486.531 6.248 0 40 JKAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 13998057 BEAYCKXKSJKBHW-QFIPXVFZSA-N 452.576 5.209 0 40 JKAB COc1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)c3)nc2c1 14270734 SIRZHXZEADONAY-KPKJPENVSA-N 463.946 5.683 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(C(F)(F)F)cc1Cl 14271133 OUYLIDTUPSQVFV-QHHAFSJGSA-N 453.700 6.192 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c2C(N)=O)C1 14273307 LFFZDJQKYXRNSJ-CQSZACIVSA-N 456.995 6.164 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 14278026 IHUVGEYSOZTQMP-UHFFFAOYSA-N 486.955 7.793 0 40 JKAB CCOc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)cc(Br)c1OC 15017641 DZRCYDXOUBFDFO-WZONZLPQSA-N 485.403 6.160 0 40 JKAB COc1cc([C@@H]2SC(c3ccccc3)=Nc3c2c(C)nn3-c2ccc(F)cc2)cc(OC)c1OC 15086011 NJBLJALBQRFWLT-VWLOTQADSA-N 489.572 6.260 0 40 JKAB CC(=O)N(c1nc(COC(=O)CCC(=O)c2ccc3c(c2)CCC3)cs1)c1ccccc1F 15355572 ZQRPSLLEOMJMAL-UHFFFAOYSA-N 466.534 5.162 0 40 JKAB COc1ccc(NC(=O)[C@H](OC(=O)c2cc3ccccc3cc2O)c2ccccc2)cc1Cl 15911020 JLTZVNKSAIMKCS-XMMPIXPASA-N 461.901 5.744 0 40 JKAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1sc2ccccc2c1Cl 15911047 MMTKQSDSPUVJIE-SFHVURJKSA-N 499.375 6.336 0 40 JKAB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCc1ccccc1Cl 15911959 JJXADVQIDMVBRY-DEOSSOPVSA-N 477.948 5.194 0 40 JKAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1cccc(OC(C)C)c1 16284552 SQJLRRXYZFWIDM-UHFFFAOYSA-N 495.608 5.796 0 40 JKAB O=C(NCCc1cn(C(=O)Nc2ccc(Cl)c(Cl)c2)cn1)Nc1ccc(Cl)c(Cl)c1 16385459 MGUXQXXIMDEYNT-UHFFFAOYSA-N 487.174 5.941 0 40 JKAB O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1cccc2c(Br)cccc12 16399406 VHLQTVIAYOROQE-UHFFFAOYSA-N 477.745 7.316 0 40 JKAB Fc1ccccc1-c1c(-c2nnnn2-c2ccc(Cl)cc2)cnn1-c1ccc(Cl)c(Cl)c1 16450568 HUBMHHRBHBRWBG-UHFFFAOYSA-N 485.737 6.281 0 40 JKAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 17783973 LWODHHPUMNDSQK-BDTNDASRSA-N 453.325 5.353 0 40 JKAB COc1ccccc1OCCn1c(=N)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21 19900364 XRYYQDFWLQYMQZ-UHFFFAOYSA-N 472.372 5.396 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nnc1-c1ccc(Br)cc1 19927727 MGDDJJVMMGSCGS-UHFFFAOYSA-N 476.787 5.723 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(Cl)cc3)c(C)c2)cc1 20021569 VJDMLYTZBOYDIE-GOSISDBHSA-N 472.994 5.014 0 40 JKAB CN1CCc2c(sc3nc(SCCc4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 20292611 NWEJGVWLRFHQSL-UHFFFAOYSA-N 468.047 5.423 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20461053 RZWUUNXAFXCJMC-IBGZPJMESA-N 456.995 5.030 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)COc4c(C)cc(Cl)cc4Cl)cc3n2)cc1 20610219 HWRPBJYHJLIUIN-UHFFFAOYSA-N 455.345 5.616 0 40 JKAB CCC(CC)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccco3)nc2s1 20983157 SBJCKHUPDXHNJV-UHFFFAOYSA-N 454.577 5.192 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1C 22537618 ZOZUBXRKANWYJQ-OAQYLSRUSA-N 456.652 5.033 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cccc(-c4ccc(CO)o4)c3)o2)cc1Cl 22751304 PNJSZUWHOAHOBF-FMIVXFBMSA-N 492.984 6.187 0 40 JKAB CCOc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)sc2c1 22889419 TZTZKNRVALPLQA-DEOSSOPVSA-N 486.637 6.429 0 40 JKAB CCCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1=S 22918124 DWEMJPWXPPFUBK-UHFFFAOYSA-N 476.477 5.573 0 40 JKAB O=C(NCc1nnc2n1-c1ccccc1CC2)c1sc2cccc(F)c2c1COc1ccccc1 24970750 CFNZYNXUYIKEGV-UHFFFAOYSA-N 484.556 5.229 0 40 JKAB CCc1cccc(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)c1 25390250 DNEGVQXYERJVKW-UHFFFAOYSA-N 452.048 7.432 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc4cccc(C(=O)O)c34)nc3ccccc32)cc1 25391476 IDAQCVHKWKDMQA-UHFFFAOYSA-N 467.550 5.916 0 40 JKAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 30855421 NXEGOLZSZJVXRT-HNNXBMFYSA-N 493.412 5.763 0 40 JKAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2Cl)cc1OC 32115422 CZYIKSLHWWFIKX-UHFFFAOYSA-N 454.379 5.258 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4cccc(F)c4)cn23)cc1 33284453 YBVNWNWCSCFUKW-UHFFFAOYSA-N 477.565 5.194 0 40 JKAB COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2ccc(C)cc2)[C@@H]3c2ccc(OC)cc2)cc1 33388774 YQWVHAXUEHLAOI-DZMJPSIYSA-N 466.581 6.449 0 40 JKAB COc1cc(C(=O)Nc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(C)cc1 33663062 HZSAZBBCRNNWLP-UHFFFAOYSA-N 474.782 6.559 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 33758492 GYKGTLQFJGHWMG-UHFFFAOYSA-N 484.493 5.790 0 40 JKAB COc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1ccccc1Cl 33773885 ZMHJRCHIISQCOZ-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB C[C@@H]1CCCCN1CC(=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 35316488 XNSULRDAZVJFJG-BJRCIYAESA-N 496.482 6.991 0 40 JKAB C=CCOc1c(Br)cc([C@H]2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1OCC 35395021 PWOIGUWKFVKEFN-SFHVURJKSA-N 479.396 5.180 0 40 JKAB COc1ccc(OCC(=O)Nc2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)cc1 35671744 WGQQXSVZQVVPIP-UHFFFAOYSA-N 459.527 5.089 0 40 JKAB Cc1ccc(-c2cnc(SCC(=O)Nc3cc(C)on3)n2-c2ccc(OC(F)(F)F)cc2)cc1 44088014 WOAVWRIZSHDTAG-UHFFFAOYSA-N 488.491 5.774 0 40 JKAB CC(C)c1ccc(OCC(=O)NCc2ccc(CN3CCCCC3)cc2)c(Br)c1 44874942 GDWCLFQFBMGGPZ-UHFFFAOYSA-N 459.428 5.254 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(OCc2ccccc2Cl)cc1 44901095 JPZFRXQTLSHJCU-UHFFFAOYSA-N 493.972 5.367 0 40 JKAB CC(C)(C)C(=O)[C@@H]1[C@@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 49908087 HJEHXQVXTICLLY-ILRKGFAZSA-N 482.605 5.462 0 40 JKAB O=C(c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)N1CCC(Cc2ccccc2)CC1 59401705 RMVBKMJTVMXLHS-UHFFFAOYSA-N 467.657 5.099 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)cc1 59474762 NNXFBETWAFEEKX-UHFFFAOYSA-N 487.606 5.951 0 40 JKAB Cc1ccc(-n2c(-c3cccnc3)nn(CN3CCN(c4ccccc4Cl)CC3)c2=S)c(C)c1 62640877 GNJAKOWYFRYBDG-UHFFFAOYSA-N 491.064 5.515 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)c(Cl)c1 67209160 BLHTXVFPZZAIEK-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB COc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccc(C)cn2)c1 67294770 OUUWZPAIJLGDRE-RWEWTDSWSA-N 464.319 5.392 0 40 JKAB O=C(Nc1ccc2oc(=O)n(CC(=O)N3CCCCC3)c2c1)c1ccc(-c2ccc(Cl)cc2)s1 69949079 DPCYRHJIAZNNQY-UHFFFAOYSA-N 495.988 5.241 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4ccccc4Br)no3)c(C)c2c1 71761902 VKCLMOFNQDEPBZ-UHFFFAOYSA-N 490.379 5.251 0 40 JKAB Fc1cccc(Cl)c1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 72332601 CVLJKVHPYIBYHP-UGKGYDQZSA-N 457.730 6.484 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3cc4ccc(OC)cc4nc3Cl)C2)c(OC)c1 89467141 FRQOOFDSXZGNCV-QFIPXVFZSA-N 491.931 5.499 0 40 JKAB CC(C)(C)C1=CC(=Cc2c(C=C3C=C(C(C)(C)C)OC(C(C)(C)C)=C3)c(=O)c2=O)C=C(C(C)(C)C)O1 96346788 MWTYCTBSHYMGRD-UHFFFAOYSA-N 490.684 7.830 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@H]1c1ccccc1Cl 102926973 LZJMULGTACTGFT-URAOTHONSA-N 499.054 8.208 0 40 JKAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1 102984120 IOCMFEBLMYHIKX-PIKZIKFNSA-N 498.689 5.834 0 40 JKAB O=C1/C(=C/c2cc(Br)ccc2OCc2ccccc2F)NC(=S)N1C1CCCCC1 105001376 KBXOVBXDYLGNAN-MOSHPQCFSA-N 489.410 5.558 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C\c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)C2=O)c1 106111300 QSRDFGPHAWQYOA-FMCGGJTJSA-N 472.522 5.526 0 40 JKAB CCOc1cc(CNc2ccc(F)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 107042283 WUNDEAHVQJWDID-UHFFFAOYSA-N 454.756 7.376 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3ccc(Br)cc3)cc2Cl)cc1Cl 108225285 AWOAUFIJUNHXFE-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(-c4ccc(C)c(C)c4)o3)n2)cc1OC 109034649 QRPMBSBJUQAIQU-UHFFFAOYSA-N 493.610 5.831 0 40 JKAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)O)C(C)C)C2=O)cc1OCC 110708350 QQAGGTAUBHSBKF-CSMMYAOASA-N 493.691 6.135 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1c1ccc(Cl)cc1 113836044 VYAUCVJZWGAVBZ-SRZZPIQSSA-N 490.795 7.467 0 40 JKAB CCC1(CC)C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@]2(C)CC[C@H]1OC(C)=O 118924188 QLRYFCBBKNTSOH-JJIRAEGRSA-N 484.809 9.376 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222612361 UGTNQWMVXFHWKF-NVQXNPDNSA-N 499.655 5.345 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1 222636728 HWVFTDLBSHMHLS-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCSc1ccc(Cl)cc1 222774090 AILVZHRANJBHGN-CQSZACIVSA-N 473.853 5.682 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 222792966 FAKCUBRRMPASRN-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 222976712 RWCBKUVLOVZRPJ-LEWJYISDSA-N 455.425 5.407 0 40 JKAB CC[C@@H](NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl)c1ccc2c(c1)CCCC2 223095042 QYOOCNQVLUPEFK-AREMUKBSSA-N 497.060 6.209 0 40 JKAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 223242166 UEHGOOWIQCLFPR-YADHBBJMSA-N 485.451 5.028 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223302283 KBGSODDWXNRVET-DEOSSOPVSA-N 452.639 5.393 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC(C)(C)C)cc1OCC 223305771 VKENFIDEROSGPG-XMMPIXPASA-N 482.665 5.447 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 223315504 LWSDLTRMFRGSAO-AJTFRIOCSA-N 493.047 5.582 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 223324588 ZVNOVFCTIRQRQB-HXUWFJFHSA-N 487.880 6.073 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C(=O)CCc2ccccc2)cc1 223356966 PAKBFENONJNPIF-HKBQPEDESA-N 492.619 5.714 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1C 223462760 TZOLPFZJADISLW-SFHVURJKSA-N 456.995 5.557 0 40 JKAB CC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(C)cc1C 223517153 ZFOUNGNWSAFUHP-OAQYLSRUSA-N 451.032 5.079 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1C 223592508 VEFHOWFXDWXWMX-VWLOTQADSA-N 493.445 5.076 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1c(Cl)cccc1Cl 223673901 OJQMRWACDCJGRJ-NRFANRHFSA-N 465.421 5.267 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 223704815 JLDRLSWSOBRRRA-FNZWTVRRSA-N 497.010 5.413 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 223752244 JYDASLASGNMYSU-HSZRJFAPSA-N 478.658 6.028 0 40 JKAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2CCOCC2)cc1 223942771 VSMDXSJXOKMHSD-NSOVKSMOSA-N 495.652 5.194 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 224029386 AMHJRPBMANNDNW-UHFFFAOYSA-N 493.069 5.011 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 224053425 MGWBQDVKWQLODS-MUUNZHRXSA-N 456.630 5.321 0 40 JKAB CC(C)c1ccc(N(CC(=O)NCc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 224216745 URPMPACIBLUHRO-UHFFFAOYSA-N 490.547 5.341 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1cc(C)cc(C)c1C 224278178 BLCJIUKQNPPOQN-UHFFFAOYSA-N 472.354 6.353 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 224364217 WPIJTOQRMWUQNY-SANMLTNESA-N 481.011 5.578 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 224437492 FJQUIXRZKAZDHJ-LJQANCHMSA-N 476.231 5.786 0 40 JKAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)cc1 224461112 RDHOWJPFMVZQKU-DNQXCXABSA-N 478.042 6.965 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1COc1cccc(OC)c1 224589366 WXUQPXQSJAGGGA-UHFFFAOYSA-N 483.564 6.504 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1cc(C)cc(C)c1C 224609789 BGYOLBICDZKCGM-UHFFFAOYSA-N 458.385 7.149 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 224614770 DWYZMPZXXWXJCX-MRXNPFEDSA-N 453.435 5.169 0 40 JKAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)ccc1Cl 224651525 WAVUHEAFAQUSRS-UHFFFAOYSA-N 482.410 5.873 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 224740812 KTEMLTXMEZFXJK-QFIPXVFZSA-N 465.034 5.292 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c(C)c1 224787803 PGRLUVUQVSCTFD-FQEVSTJZSA-N 457.014 5.202 0 40 JKAB CSc1cccc(N(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c1 224804785 VXDXVUIICHUPBW-UHFFFAOYSA-N 489.062 5.001 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1Cl 224898508 DYWQWULHDQNKTA-AREMUKBSSA-N 497.466 6.091 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4ccccc4F)CC3)o2)cc1 224912409 WVLSGHFHWVTNSD-UHFFFAOYSA-N 457.505 5.119 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1C1CCCC1 225023380 QQCIHLRQGNCEHP-FGZHOGPDSA-N 467.436 5.550 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1 225144227 FDGMLUHMUBCEDO-HXUWFJFHSA-N 473.082 5.830 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 225165762 KJCKMABQUQZAFH-KRWDZBQOSA-N 451.007 5.046 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 225173506 GHYZIYDKUDUWIC-LJQANCHMSA-N 491.072 6.218 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 225174259 DYXAWBPUMZEJCL-DLBZAZTESA-N 467.462 5.808 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 225177314 ONAAWICUSJYTQW-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)c1 225196687 VKPMAAYHZFLCJR-HXUWFJFHSA-N 485.466 5.475 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 225272542 REJNCRQDHBKMNF-ZWKOTPCHSA-N 479.448 5.828 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 225299891 TZOIBSKZABEJQO-OALUTQOASA-N 491.503 6.556 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 225309431 JKHWWCSFLQLOGS-ROUUACIJSA-N 481.489 5.867 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1 225387318 COGBVUNZSFTZMT-SANMLTNESA-N 497.466 6.092 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 225391097 QGBQNYHINAWCGQ-QFIPXVFZSA-N 463.043 5.164 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 225391386 XBXJZLOSJGBZGF-QFIPXVFZSA-N 497.488 5.569 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 225557678 ZVUNXRDPOMZCKK-WIOPSUGQSA-N 454.680 5.567 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 225565522 VCRCZOPHRUEPSX-GOSISDBHSA-N 471.022 5.811 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 225613858 CGDUZAZFBWHMNP-RUZDIDTESA-N 481.061 5.349 0 40 JKAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c1C 225703134 WRHUWMHMLWDJRL-IZLXSDGUSA-N 497.668 5.674 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)COc2cccc(C(F)(F)F)c2)cc1 225814554 IHABZZKOBUPCJK-UHFFFAOYSA-N 451.828 6.177 0 40 JKAB Cc1cc(C)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c(C)c1 225942541 GQGRDPSHUDIOTK-UHFFFAOYSA-N 464.631 5.101 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1nc(Cl)cc(N2CCCC2)n1 225975664 UAJMYPXSYIGFDD-UHFFFAOYSA-N 450.439 5.182 0 40 JKAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(CC)cc(Br)cc3CC)ccc21 226094743 IWAPQXNYSUTENQ-UHFFFAOYSA-N 492.439 5.163 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=Cc4c(ccc5ccccc45)N2[C@H]3C(=O)c2ccccc2)c(C)c1 247889799 UYDRRVYKOISVMA-GCXHJFECSA-N 498.582 5.729 0 40 JKAB C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C 252515735 NBGQZFQREPIKMG-KPYITSPWSA-N 456.711 7.090 0 40 JKAB biogenic,in-vitro Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257223234 DWMIJUWHDKSLCZ-FQEVSTJZSA-N 461.562 5.856 0 40 JKAB O=C(c1ccccc1Cn1cccn1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1 257245781 IRBCDHHSZSTARX-UHFFFAOYSA-N 454.549 5.076 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCCCC3)CC2)cc1 257252892 JWOISLUHTQUVCI-UHFFFAOYSA-N 476.661 5.688 0 40 JKAB O=C1CC2(CCN(C(=O)C3(c4ccc(Cl)cc4)CCCC3)CC2)[C@H](c2ccc(F)cc2)CN1 257325788 WULBJQYQGXJBHG-QHCPKHFHSA-N 469.000 5.203 0 40 JKAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Cl)c1OCc1cccc(F)c1 408556953 LEGOJMYUQSQOSL-DEOSSOPVSA-N 492.399 6.889 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)O[C@@H](C)C(=O)c4ccc(Cl)cc4)CC3=O)cc2)cc1 408655886 SARAXERAIKLXMD-ICSRJNTNSA-N 477.944 5.608 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3cc(Cl)ccc3C)n2)cc1Cl 408696996 DKTZJWRZTWFVHC-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2ccccc2C)c1 408699565 XWAQLNLCKDQLKA-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)[C@]3(C)C[C@H]4C=C[C@H]3C4)s2)cc1 408710493 WEAWOKKLCPETAS-LMZHUWQESA-N 460.559 5.007 0 40 JKAB O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)c2ccccc12 408721504 ISKCNDWLPRBWSK-UHFFFAOYSA-N 462.914 5.095 0 40 JKAB CC(C)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 408738614 SQKWMBZRAWNDGN-RUZDIDTESA-N 469.610 5.722 0 40 JKAB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCC(=O)Nc1ccccc1 408998264 LFHOWEVAXXOWRO-UHFFFAOYSA-N 475.570 5.359 0 40 JKAB COc1ccc(/C=C(/C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2ccccc2)cc1 409024607 GEGMUAWBJOWREM-UXHLAJHPSA-N 463.621 7.342 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)C2CCCCC2)cc1 409057573 KCRLOQWULWDDAI-UHFFFAOYSA-N 490.669 5.547 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccccc1 409100251 VRGDWMXHUNYDGC-UHFFFAOYSA-N 479.831 5.748 0 40 JKAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C1=O 409104509 JEWXYCKUHMLKQL-LZYBPNLTSA-N 484.755 5.350 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(I)c1OC 409120839 VBZGYCUTCMCTPE-UHFFFAOYSA-N 461.299 5.713 0 40 JKAB O=C(O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C1=O 409132316 ZJKDRPUFGYLLCB-VXLYETTFSA-N 488.348 5.847 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)C1=O 409231457 KJAODVUHCVDJRB-XDHOZWIPSA-N 482.385 5.654 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)cc1 409342659 CCHNHTUUZBTPMP-UHFFFAOYSA-N 457.353 5.030 0 40 JKAB CCN1CCCCN(C(=O)CNc2ccc(C)cc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561200 WSEFETXNNJOYDD-HHHXNRCGSA-N 499.655 5.182 0 40 JKAB CN1CCCCCCN(C(=O)c2cc3ccccc3[nH]2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581857 DWVHHZNXDLGHAV-VPUSJEBWSA-N 473.617 5.646 0 40 JKAB CC(C)=CCC[C](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 1560405447 ZCTIWMANQVSZFZ-HGAIRNGKSA-N 455.703 7.502 0 40 JKAB COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)cc1OC 675316 OAOWSSYOZINMAP-YJBOKZPZSA-N 494.901 5.775 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccc(OC)cc2)cc1 862189 PDDNBLUVPPQMHU-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB Cc1ccc(O)c(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)c1 865888 PNULBEFRTVXPQE-RISCZKNCSA-N 456.877 5.525 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2cccc(Cl)c2)cc1 882758 IDDAGSMQTOERRB-UHFFFAOYSA-N 478.961 5.227 0 40 JKAB C[C@H]1CCN(C(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)[C@H](C)C1 920106 MRKZHZIVSYRAIE-UONOGXRCSA-N 467.513 5.020 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2 922064 KRRLEXUANUKTTH-AREMUKBSSA-N 494.588 5.382 0 40 JKAB Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cnn(Cc5ccc(F)cc5)c4)c3n2)cc1 1003166 CMJJUFVHKVSCEU-UHFFFAOYSA-N 476.462 5.279 0 40 JKAB Cc1ccc(C)c(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)c1 1328368 ZPIGCXPASXPXMI-UHFFFAOYSA-N 479.005 5.847 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cccs2)cc1 1333481 UQRDRKXIHXFCQO-HSZRJFAPSA-N 468.644 5.651 0 40 JKAB CCC(=O)Nc1cc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)ccc1C 1377356 KDRVJBICDVWXEK-AWEZNQCLSA-N 494.686 6.081 0 40 JKAB O=C(Oc1c(Cl)cc(Cl)c(Cl)c1Cl)Oc1c(Cl)cc(Cl)c(Cl)c1Cl 1597744 RSMTZZPXOMQDBE-UHFFFAOYSA-N 489.780 8.492 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Br)cc1 1886276 ZZFUWIQGMPKISA-UHFFFAOYSA-N 485.172 5.186 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1ccc2c3c(cccc13)CC2 2063284 QRBQFTUOAPLSAI-UHFFFAOYSA-N 459.332 7.306 0 40 JKAB COC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CC[C@H](C(C)(C)C)C2 2081903 HEWQITHDNGEIBH-AWEZNQCLSA-N 487.021 6.555 0 40 JKAB Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 2158786 MFGRWIAGLVSZAV-UHFFFAOYSA-N 481.932 5.472 0 40 JKAB biogenic CCOC(=O)c1cc(CC)sc1Nc1cc2ccccc2cc1NS(=O)(=O)c1ccc(C)cc1 2254568 RLNDJVGDAIVSHN-UHFFFAOYSA-N 494.638 6.493 0 40 JKAB COc1cccc(Oc2c(C)nc(N)nc2-c2ccc(OCc3ccccc3Cl)cc2O)c1 2402387 OWOKTSKENCEUEE-UHFFFAOYSA-N 463.921 5.773 0 40 JKAB biogenic C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12 2421461 WUAOXYUXAKLWJD-FQEVSTJZSA-N 463.585 5.161 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Br)c1)N(c1nc(C)c(C)s1)C3=O 2431866 URDRKJAHHHLSFG-IBGZPJMESA-N 481.371 5.687 0 40 JKAB COc1cc(OC)cc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2COc2cc(C)cc(C)c2)c1 3006709 CEXJFKXXRXEPMS-SANMLTNESA-N 491.584 5.156 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(C(F)(F)F)cc1 3224429 GLMCSSQXUYXUGC-UHFFFAOYSA-N 483.368 5.658 0 40 JKAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)N(c4ccccc4)C(C)C)cc3)ccc12 3329296 GFMSKIVWZAHDSQ-UHFFFAOYSA-N 485.536 5.279 0 40 JKAB COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C(C)C)cc2)cc(OC)c1 3339413 OXNHMSIGEGLYQG-UHFFFAOYSA-N 489.597 5.257 0 40 JKAB CCOc1ccccc1Nc1nnc(SCc2cc(=O)oc3cc4c(cc23)CCC4)s1 3347699 RHKZDWMOJACTQR-UHFFFAOYSA-N 451.573 5.568 0 40 JKAB Cc1c(C(=O)O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)oc2c1ccc1ccccc12 3362535 JYYIZODLHZPFHV-CYBMUJFWSA-N 475.850 6.751 0 40 JKAB Cc1ccc(C(=O)[C@H](Sc2nnc(-c3cccs3)n2Cc2ccccc2)c2ccc(C)cc2)cc1 3444239 IEKSWUHZKNNFLV-HHHXNRCGSA-N 495.673 7.388 0 40 JKAB CCCCCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc1 4352788 NUEBZTNKCNGPSP-XMMPIXPASA-N 461.566 5.173 0 40 JKAB O=C(NCCCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 5496971 VMZXRSOHZHQOFJ-UHFFFAOYSA-N 454.699 5.602 0 40 JKAB O=C(CC(=O)N1N=C(n2ccc3ccccc32)C[C@@H]1c1ccccc1)Nc1ccccc1Cl 5722711 XHACQZOAVNSCDG-HSZRJFAPSA-N 456.933 5.459 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C=C(c3ccccc3)OC2=O)[C@H]1c1ccccc1 8430789 QLHUDUSIVLBNOW-WNCULLNHSA-N 472.928 5.200 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)N1c1ccc(F)c(F)c1 8595664 BHVNKQILBQMNOT-QHCPKHFHSA-N 490.453 5.463 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc3O)oc2c1 8835177 VZVUKZLKDKXGMI-RUDMXATFSA-N 498.391 6.342 0 40 JKAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(Cl)c3C)cs2)cc1 8851590 QPWARDITXUNWHB-UHFFFAOYSA-N 461.996 5.026 0 40 JKAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nnc1-c1cccnc1 8886983 HOOBACOBBTVORA-KSSFIOAISA-N 482.610 5.571 0 40 JKAB COc1c(Cl)cc(C(=O)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc1Cl 8902912 SQLHFOQSIKUTTN-UHFFFAOYSA-N 455.341 7.186 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)cc1Cl 8903996 MFNOYQAGQMBKMD-UHFFFAOYSA-N 497.960 5.301 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4cccc(Br)c4)o2)N3)C1 8920346 XBJAVRDZJHJLAX-NYHFZMIOSA-N 499.474 7.741 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCC(c3ccccc3)CC2)cc1 9069940 WZRWOUXAZFCPJO-LDCMCGJDSA-N 487.441 7.355 0 40 JKAB Cn1c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)nnc1C1CC1 9126247 LSYXZYBJQSTZHK-XMMPIXPASA-N 467.598 5.316 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccc(C)cc4)cc3n2)cc1 9190451 WDPMHMFERHEPFT-UHFFFAOYSA-N 478.021 5.852 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1O 9233367 LLTWNQYKSATPGG-VIZOYTHASA-N 489.174 5.707 0 40 JKAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 9245499 IMAGDBJVQYNLQP-INIZCTEOSA-N 496.036 5.570 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccc(C)cc2)cc1 9308113 DIIIPFQPSIGRRE-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1 9308939 TYNUWRXDSOQMRS-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccc(Cl)cc2)c1 9309295 AFFBCLIPPPDYFP-UHFFFAOYSA-N 479.005 5.944 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)Nc1ncc(Cl)cc1Cl 9349168 SLCFIHMWVHJIIN-LLVKDONJSA-N 451.379 5.855 0 40 JKAB COc1cc(-c2nnc(SCc3cccc(F)c3)n2C2CCCCC2)cc(OC)c1OC 9439711 NUBLGIWIXQVECW-UHFFFAOYSA-N 457.571 5.908 0 40 JKAB CCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(OC)c(OC)c1 9471657 OTZYLBSOGFFRID-GOXGLGGOSA-N 454.507 5.521 0 40 JKAB COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4cccc(C)c4)nn3)s2)c1 9577974 FGJUYPCJMASCPJ-UHFFFAOYSA-N 462.600 5.623 0 40 JKAB COc1ccccc1-n1cnnc1S[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9669859 KNRZLQSOLVTYFG-LLVKDONJSA-N 456.877 5.067 0 40 JKAB CCOC(=O)c1c(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)sc(C)c1CC 9869985 GXWNISAQWHETBG-OAHLLOKOSA-N 486.537 5.256 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C(C)C)cc2)c2ccccc23)cc1 9908882 DCRBHPKBWRDVJH-UHFFFAOYSA-N 457.559 5.286 0 40 JKAB COC(=O)c1ccc(CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)cc1 9946405 HIRGZYVMZHRESI-UHFFFAOYSA-N 490.551 5.351 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(oc4ccccc43)c2=O)cc1C 9969419 SCFYHMLEKXBSMP-UHFFFAOYSA-N 489.984 6.133 0 40 JKAB Cc1cc(C)cc(NC(=O)CNc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)c1 10059938 RVSVLXQUEDNRGS-UHFFFAOYSA-N 475.503 5.304 0 40 JKAB CC(C)(C)c1ccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 10360857 YMIGJRDGLDWIAH-UHFFFAOYSA-N 462.921 5.061 0 40 JKAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 10433955 JNGMDEDLAQWPKD-UHFFFAOYSA-N 467.349 5.351 0 40 JKAB COc1ccccc1NC(=O)c1ccc(N[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1 12554690 OLTFRFDIKLCENI-AREMUKBSSA-N 469.516 5.879 0 40 JKAB O=C(COC(=O)COc1ccc(OCc2ccccc2)cc1)NC(c1ccccc1)c1ccccc1 12566205 HCHAVVGAGHPNHE-UHFFFAOYSA-N 481.548 5.093 0 40 JKAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccc(N2CCCCC2)cc1 12566689 SXFKAOOSTDOMOZ-UHFFFAOYSA-N 455.514 5.281 0 40 JKAB FC(F)(F)c1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc4c(c3)OCCO4)=NN12 12575880 HLWCZXNEAIPAKG-YKSBVNFPSA-N 452.432 5.719 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3Cl)nnc2-c2ccncc2)cc1 12593923 GESHXCVZEARALG-UHFFFAOYSA-N 485.396 6.010 0 40 JKAB COc1ccc(N2C(=O)/C(=C\Nc3cccc4ccccc34)c3ccccc3C2=O)cc1OC 12634862 RHIVXXNTAPAJRA-QJOMJCCJSA-N 450.494 5.497 0 40 JKAB Cc1ccc2nc(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)[nH]c2c1 12652223 UMTQQNFRHWZIDO-HXUWFJFHSA-N 450.951 5.588 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccc(Cl)cc3)cc2c1 12711608 RZTMSMYZGCQQAA-UHFFFAOYSA-N 466.368 6.378 0 40 JKAB CC(C)CCC[C@H](C)NC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12866242 MVWIVMIINKHUPA-SLQAJWMNSA-N 486.616 5.353 0 40 JKAB biogenic CCCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1OCC 12906731 NYVGZSNSQJMAGL-OUQXZNHLSA-N 481.589 5.687 0 40 JKAB CC(C)(C)c1ccc(CNc2cc(C(=O)OCc3ccc(C(C)(C)C)cc3)ccc2Cl)cc1 12922638 WOBOHKVFSCESGB-UHFFFAOYSA-N 464.049 7.904 0 40 JKAB CCCN(CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)Cc1nnc(-c2ccco2)o1 12984452 KFPKPIDQLCISLX-UHFFFAOYSA-N 487.585 5.765 0 40 JKAB Clc1ccccc1N1CCN(c2ccc(-n3nncc3-c3ccc(Br)cc3)cc2)CC1 13071054 WQFCYPQWXIWFLJ-UHFFFAOYSA-N 494.824 5.677 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 13076319 JGZFXHQMJUTOQG-RUZDIDTESA-N 495.579 5.356 0 40 JKAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 13141905 TXDBLYSYPLGZER-UHFFFAOYSA-N 472.950 5.565 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)C(=O)N1CCc2ccccc21 13165257 MOWQLEHHGGCILV-KRWDZBQOSA-N 476.001 5.168 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13499315 JYQDFUYXAIJDMD-AREMUKBSSA-N 470.621 5.157 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)cc2c1 13500640 PHIBWJWLRNKNJL-HHHXNRCGSA-N 484.648 5.208 0 40 JKAB COc1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1 13502148 FMYRCPURPZGYNH-VWLOTQADSA-N 461.537 5.066 0 40 JKAB Cc1cccc(OCC(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)c1C 14272048 NTEDHXAPIYMTKZ-UHFFFAOYSA-N 457.382 6.904 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=O)c4cc(Br)ccc4Cl)ccc3o2)c1 14272542 YJNCWRTYTNFVGJ-UHFFFAOYSA-N 455.739 6.780 0 40 JKAB COc1ccc(N2C[C@H](CC(=O)Nc3ccc(Cl)cc3)N(CCc3ccc(F)cc3)C2=S)cc1 15276698 FVFUEFASRBRSIH-QHCPKHFHSA-N 498.023 5.535 0 40 JKAB C[C@H](OCCCNC(=O)c1ccccc1NC(=O)c1ccccc1Br)c1ccccc1 15373126 FNMOHLBNBCYHLB-SFHVURJKSA-N 481.390 5.599 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1OC 15932271 PXBWOZAQIUKVDR-GBXCKJPGSA-N 465.347 5.709 0 40 JKAB CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)cc1 15980437 AYZVSCFEKCMIMD-UHFFFAOYSA-N 473.569 6.356 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1 15987201 KURYHGQOSSJIRT-HXUWFJFHSA-N 482.606 5.171 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2C(=O)O[C@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 16216364 XLLFAGWYEQEMEW-MHZLTWQESA-N 499.950 6.382 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 16788879 AHDYFSWROMZWTJ-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB COc1cccc(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)c1 16844457 CHMACCZRMPQOST-UHFFFAOYSA-N 473.579 5.038 0 40 JKAB CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846730 WMCOHUXFDOKLLZ-UHFFFAOYSA-N 484.046 5.515 0 40 JKAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)Nc1cccc(Cl)c1 17200839 RQWODCVESCGXPC-UHFFFAOYSA-N 477.952 5.939 0 40 JKAB Cc1ccc(-c2nnc([C@@H](C)Sc3nnc(-c4cccnc4)n3-c3ccccc3C)o2)cc1 17542158 QWKGTIBVICUGOR-GOSISDBHSA-N 454.559 5.849 0 40 JKAB COC(=O)c1c(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)sc2c1CC[C@@H](C)C2 19809936 HKDZJQYXZCKXDW-GFCCVEGCSA-N 459.951 5.250 0 40 JKAB Cc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CC[C@H](C)C4)c3ccccc3n2)c1 20417543 DMCOWLRQANPEBV-IBGZPJMESA-N 498.648 7.214 0 40 JKAB Cc1ccccc1-c1nc(CSc2nnc(-c3csc4c3CCCC4)n2C(C)C)cs1 20419151 JIYXDMRDCOOPPR-UHFFFAOYSA-N 466.701 7.191 0 40 JKAB CC(C)OC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1cccc(OC(C)C)c1 20550004 CXUHBSXZJLFWBD-UHFFFAOYSA-N 492.424 7.327 0 40 JKAB COc1cc(CN[C@@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22074201 ZPHGYNZTOCNBLV-HNNXBMFYSA-N 450.793 7.085 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccccc2Cl)cc1 22430819 OEGJULSNHSASQG-DEOSSOPVSA-N 485.049 5.747 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1cccc2c(Cl)cccc12 22563577 XXNCHHMTGXVZBO-UHFFFAOYSA-N 456.929 7.179 0 40 JKAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)COc2ccc(C)cc2C)cc1 22743649 IVUOLRXCFRIQJF-UHFFFAOYSA-N 486.395 6.399 0 40 JKAB CSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(F)c(F)c3)n2)cc1 23126892 CDJRRSUJELNKGZ-UHFFFAOYSA-N 479.555 5.290 0 40 JKAB C[C@@H](c1nn(CN2CCC[C@@H](C(F)(F)F)C2)c(=S)n1-c1ccccc1)N1CCCCC1 23841874 PTEZGPDMXWTNOZ-ZWKOTPCHSA-N 453.578 5.182 0 40 JKAB O=C(COc1ccc(Cl)cc1)n1c(SCc2ccc(Cl)cc2Cl)nc2ccccc21 27019021 XQCGFOCNVBVCKL-UHFFFAOYSA-N 477.800 7.008 0 40 JKAB CSc1ncc(Br)c(C(=O)Nc2c(C(=O)Nc3ccc(C)cc3)oc3ccccc23)n1 27742731 BSIQGGKAUQZSDY-UHFFFAOYSA-N 497.374 5.520 0 40 JKAB CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cc(Cl)cc(Cl)c2)c1=O 28538468 PFHRFBDGWNBZJN-UHFFFAOYSA-N 486.222 5.763 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccccc1Cl 30830814 BCSQAUHTMTWSOG-UHFFFAOYSA-N 486.778 6.038 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)NCCSCc1c(F)cccc1Cl 30856044 AYXAZZGQNQBTDM-UHFFFAOYSA-N 452.831 6.069 0 40 JKAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 30868580 AWECYOJFODBCJT-INIZCTEOSA-N 458.967 5.109 0 40 JKAB CCOC(=O)Cc1csc(NC(=O)c2ccccc2CSc2nc3ccccc3s2)n1 32719896 WZNGBTVZBIIUJZ-UHFFFAOYSA-N 469.613 5.403 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1 32981776 PMJNGYPAAWRAEI-UHFFFAOYSA-N 450.560 5.214 0 40 JKAB Cc1cccc(NC(=O)c2scc(-c3cccc(F)c3)c2S(=O)(=O)N(C)c2cccc(C)c2)c1 32984624 LSXQLFZGUDPGAK-UHFFFAOYSA-N 494.613 6.248 0 40 JKAB Cc1nc2c(cc(OC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)c3ccsc32)s1 32988930 JNPAJIPYWDWSGZ-UHFFFAOYSA-N 454.548 5.416 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4C#N)cc3)C(O)=NC2=S)cc1 33560600 OKLCBHCAYSNNBZ-BUVRLJJBSA-N 467.550 5.371 0 40 JKAB COc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccccc1 33664593 QBGFAWXJDDGXMT-UHFFFAOYSA-N 479.745 6.144 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccccc2I)cc1OC 33676312 BRAJXQPGFQBMNY-UHFFFAOYSA-N 490.135 5.103 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(Cl)c(Cl)cc3Cl)o2)cc1C 35103942 GGJUABGPZHPAET-UHFFFAOYSA-N 453.778 6.650 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]23C)C1(C)C 37246025 RIXNFYQZWDGQAE-AXGGJQRISA-N 498.748 7.804 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)n1 46085659 TUFMSOUEQKUMDC-OAQYLSRUSA-N 483.037 5.229 0 40 JKAB O=C(CN(Cc1ccc(O)cc1)Cc1ccco1)N1N=C(c2ccco2)C[C@@H]1c1cccs1 58406921 PZIYMVFKRCJHHU-JOCHJYFZSA-N 461.543 5.020 0 40 JKAB CC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(C=CC(c3cc(C)ccc3C)=NN2c2ccccc2)S1 59121148 LTGPNHLXQSSUIH-MHZLTWQESA-N 487.028 6.547 0 40 JKAB COc1ccc([C@@]2(C)CC(C)(C)N(C(=O)c3ccc(Br)cc3)c3ccccc32)cc1 59501073 JQIKXGQNXREGEK-AREMUKBSSA-N 464.403 6.593 0 40 JKAB COc1ccc(C)cc1NC(=O)Nc1ccc(Cn2cnc(-c3nc(-c4cccc(C)c4)no3)c2)cc1 64860225 KFIWQKADJSLOPZ-UHFFFAOYSA-N 494.555 5.918 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 67216742 IKARCDLSQQREEP-UHFFFAOYSA-N 471.991 5.148 0 40 JKAB CCc1ccc(-n2cc(-c3nc(-c4cc(OC)cc(OC)c4)no3)c3ccccc3c2=O)cc1 67245342 DFVRWZVZECNTEE-UHFFFAOYSA-N 453.498 5.287 0 40 JKAB CCN(CC)CCOc1ccc(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 69979647 IWGAFOJGXLOTBT-UHFFFAOYSA-N 498.977 5.330 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1cccc2nccnc12 95946424 FNBBAZCLNGVNSC-XMMPIXPASA-N 493.954 5.489 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(O)=C2[C@@H]1c1ccc(OC)cc1 100429377 BBQVFDXBFYEXJW-JRPXNJEYSA-N 482.580 6.664 0 40 JKAB O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1 101016112 XPJVJPNTFLHGTB-NRFANRHFSA-N 462.340 5.893 0 40 JKAB O=C(c1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)c2c(=O)n3c(nc2[nH]c1=O)CCCCC3 101735669 GRHCUDZFMZHTRG-UHFFFAOYSA-N 480.351 5.016 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)cc1 102517858 SXVRRKDIJHLEMV-PRYUHWNXSA-N 492.619 5.993 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)C1 103097414 JFFLBWHXDCDRRL-MHECFPHRSA-N 475.511 5.428 0 40 JKAB O=C1S/C(=C\c2ccc(I)o2)C(=O)N1Cc1ccc(Cl)cc1Cl 106701292 JRRDFPZYFLQZOE-SDQBBNPISA-N 480.110 5.428 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2cccc(Cl)c2)cc1OCc1ccccc1 108159714 MIEOJACOIIHRKD-UHFFFAOYSA-N 460.755 6.333 0 40 JKAB Cc1ccc(Cl)c(OCc2nnc3n2N=C(c2ccc(Cl)cc2)[C@@H](c2ccccc2)S3)c1 108277822 JDLQJNJJJSHQBU-HSZRJFAPSA-N 481.408 6.572 0 40 JKAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1cccc(Br)c1)[C@@H]2O 118916144 HBGRYFKULLZJCF-CBLDFXQLSA-N 457.452 6.127 0 40 JKAB CC(C)(C)CCCCCC(=O)O[Sn]OC(=O)CCCCCC(C)(C)C 196029984 SROUPOMLWHGKPN-UHFFFAOYSA-L 461.231 5.600 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(C(F)(F)F)cn2)cc1 215711521 BILNLRODYBGOCG-UHFFFAOYSA-N 488.487 5.179 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)cc1 222535724 VPOCUFFCPGRNRQ-KRWDZBQOSA-N 451.950 6.426 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 222739924 ARIYVMCKPDWCNR-HSZRJFAPSA-N 487.427 5.857 0 40 JKAB O=c1sc2cc(S(=O)(=O)NCc3ccc4ccccc4c3)ccc2n1Cc1ccccc1Cl 222824706 PAZPZSIELFPPJR-UHFFFAOYSA-N 495.025 5.396 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 222946448 DCTCTVSZPPLLRV-SFHVURJKSA-N 495.516 6.175 0 40 JKAB CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223119603 ISUWJXKNTWECBD-XMMPIXPASA-N 455.385 5.270 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 223132839 ILCVTOTWCHPSFL-AREMUKBSSA-N 495.088 5.658 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1C 223167078 DAFVDUYKPUBCII-MHZLTWQESA-N 472.629 5.075 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl)c1ccc2c(c1)CCC2 223260977 VXRFHTXJZSIMQT-MRXNPFEDSA-N 499.057 5.293 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1C(C)C 223313785 KRDSVMKCFDXANF-NRFANRHFSA-N 494.657 6.036 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C(=O)Cc2ccccc2)cc1 223352547 BJRXGWJDUSMWTM-SSEXGKCCSA-N 478.592 5.324 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223357619 YNGNCZSOOAGIQE-HXUWFJFHSA-N 471.812 5.359 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223359384 XNYUZRXJINQTQS-FQEVSTJZSA-N 469.840 5.911 0 40 JKAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223423979 SZICXRUNDFLVOR-MHZLTWQESA-N 463.021 5.815 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccccn1 223551278 NMWAHGRHMPFVAV-XZOQPEGZSA-N 479.030 6.047 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1 223592230 FHQUEZQDWMXBRW-AMGIVPHBSA-N 493.047 5.582 0 40 JKAB C[C@@H](CNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 223752667 ZTWVJTUTCZOYBK-QHCPKHFHSA-N 484.621 5.616 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC 223900425 SWTNZZNCFJJOJL-HXUWFJFHSA-N 481.420 5.105 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 223901156 XKLNULATFJEQBC-HSZRJFAPSA-N 495.516 6.259 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n(-c2ccccc2)c1C 223916914 FFASLPKIVVBCBG-WUFINQPMSA-N 481.669 6.041 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1 224055860 RZHZLVJJLSOVBR-LJAQVGFWSA-N 486.656 5.664 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 224099886 RZVHVGNCPJWCTF-IBGZPJMESA-N 497.433 5.171 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1C 224214701 WRZVDEBHBTWPRZ-NDEPHWFRSA-N 470.657 5.709 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(C)cc1 224221303 SMYAZPVYBGKAGU-RPBOFIJWSA-N 468.582 5.144 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1cc(C)cc(C)c1C 224282754 GCARSBSHCJYYOF-UHFFFAOYSA-N 483.633 7.603 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224376297 QSAKHXXMSJOYGM-QGZVFWFLSA-N 499.866 5.832 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1OC 224559825 ZPGICQAVKZAFNR-RPBOFIJWSA-N 456.571 5.067 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3OC)o2)c1 224589483 GYQQYHNTHYXAMT-JWQCQUIFSA-N 485.565 5.314 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1COc1cccc2ccccc12 224633725 UFGRCCRTUIYAIX-UHFFFAOYSA-N 454.526 6.028 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)(C)C 224664281 TUNNRDUVSKRWOI-DEOSSOPVSA-N 452.639 5.251 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c(C)c1 224788632 ZZIPIMFGKXMGFV-MUUNZHRXSA-N 484.640 5.381 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224790536 ORMLURAZSPSNSO-UHFFFAOYSA-N 493.412 5.383 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 224842476 HHOULRJMFPSNPA-NRFANRHFSA-N 493.431 5.234 0 40 JKAB COC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ncc(-c4ccc(Cl)cc4)o3)ccc2s1 224966577 CKWSTJDBLCYDHE-UHFFFAOYSA-N 488.952 6.916 0 40 JKAB CCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1OCC 224998920 BAIGPQNBUMOSOM-QHCPKHFHSA-N 494.676 5.325 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1 225088030 JVAQSBBQGCMKSH-MHZLTWQESA-N 464.650 5.719 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCc1cccc2ccccc12 225173405 IODAWKAAJJUADV-OAQYLSRUSA-N 460.593 5.778 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1 225254706 ROOLOPTYFDKXEJ-IBGZPJMESA-N 489.454 5.285 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)c(C)c1 225361349 LBVLEYISCLGAIL-LJAQVGFWSA-N 486.656 5.547 0 40 JKAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 225425308 YURCGSSZGJJMJU-JOCHJYFZSA-N 491.495 5.058 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225605852 ISOFSRRLAJFNJI-VGOFRKELSA-N 465.421 5.403 0 40 JKAB CCOC(=O)c1ccc(NC(=S)NCCCSCc2ccc(Cl)cc2)cc1Cl 225610414 FQEVRTBUBQRKSU-UHFFFAOYSA-N 457.448 5.780 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225613173 RIDLDIMPCPHAKQ-AREMUKBSSA-N 486.999 5.258 0 40 JKAB Cc1ccc([C@H](NC(=S)Nc2ccc(Br)c(Cl)c2)c2ccccc2)c(C)c1 225768467 HNMFELHJIFUESN-OAQYLSRUSA-N 459.840 6.795 0 40 JKAB CCOc1ccc(NC(=O)C2(C)COC(c3ccc(Br)cc3)OC2)c2ccccc12 225918867 WGPNLJXOALDIAJ-UHFFFAOYSA-N 470.363 5.691 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225933773 BSKVAQXYECDNHR-ROUUACIJSA-N 473.090 5.089 0 40 JKAB COCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1C(F)(F)F 225955499 JYMNZTBNIILPJT-UHFFFAOYSA-N 455.904 6.225 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)[C@H]1COC(C)(C)O1 252429279 RFBPCRPOQNGDCR-UHJSQBHGSA-N 488.646 6.604 0 40 JKAB CC(C)(O)[C@@H]1OC[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)C[C@H]1O 254094673 YHJGJKRPDMVIKU-VZCBLSBOSA-N 474.726 5.489 0 40 JKAB biogenic,in-vitro C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1ccc(F)c(Cl)c1)C[C@]2(C)NC(=O)Cc1ccc(Cl)cc1 257214417 CLXCHTMYFMOQEU-IKIXVAPUSA-N 464.408 6.516 0 40 JKAB O=C(C[C@]1(COc2ccc(Cl)cc2)CN(Cc2cccc(Cl)c2)CCO1)N1CCCCC1 257218243 DCJKAUKGWKXLLL-RUZDIDTESA-N 477.432 5.046 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccc(Br)cc2C)cc1OC 408556784 LNDLMKGTYSCJRT-UHFFFAOYSA-N 457.162 5.570 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1NC(=O)c1ccccc1F 408559376 WSGDAHKQNMFKEC-UHFFFAOYSA-N 462.930 5.239 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4C)c3)ccc21 408629479 BUDJYHYLHXOIRQ-UHFFFAOYSA-N 497.620 6.484 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408680360 YMCLCEITRHOPQX-UHFFFAOYSA-N 472.850 6.109 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1 408681840 UJXBRCLWXAVMLQ-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB COc1ccccc1NC(=O)c1nc(-c2cccc(Cl)c2)n(-c2cc(Cl)ccc2C)n1 408697357 GOUQLJBERAUUDW-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(-c3cccc(C)c3)n2)c1 408724101 FIBJWEBTXIEKJE-UHFFFAOYSA-N 457.577 7.384 0 40 JKAB CCOc1c(Cl)cc(Cl)cc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 408877722 YCESTGDBUJZNOW-PXNMLYILSA-N 469.321 5.206 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc(Br)c(C)c2)c2ccccc2)cc1 408978115 HAPSPUUUMYTWSF-QFIPXVFZSA-N 487.419 5.114 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCc2ccc(C(=O)O)cc2)=N1 408985956 BNCIYVSEOUPOAY-QHCPKHFHSA-N 457.555 5.231 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 409002795 ARIWZAYOXWNPLG-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(C)c2)c(C)c1 409086876 HOJCJDSFKIMSLB-UHFFFAOYSA-N 491.060 6.861 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2cccc(C)c2)cc1 409102106 CMXHVMHVKPIRKZ-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccccc3F)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409122201 YPCGFPIEODGOOF-UHFFFAOYSA-N 495.645 6.195 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(C)cc3)C(C)C)n2CC)cc1 409130417 HJTUHFNOWRGGHI-QHCPKHFHSA-N 479.650 5.027 0 40 JKAB CCc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 409180823 VXJWHGCQCVVDCD-UHFFFAOYSA-N 482.319 5.396 0 40 JKAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C1=O 409220997 JARUVJYNXZLTRN-XDHOZWIPSA-N 480.355 5.240 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C1=O 409228383 YDUZCFATTUQODL-XDHOZWIPSA-N 480.355 5.240 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)C1=O 409230850 GKXYYENXGAJDIK-LICLKQGHSA-N 484.177 5.638 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4cccc(F)c4)c(Cl)c3)C2=O)c1 409249636 KCIYSVQKUORQPX-WSDLNYQXSA-N 485.342 6.113 0 40 JKAB Cc1ccc(SCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409409289 GVWZSAATGMLBSK-UHFFFAOYSA-N 489.062 5.061 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)c1 409410863 RHKXJSOZXODCBT-VWLOTQADSA-N 466.628 5.025 0 40 JKAB Cc1cnc(Nc2cc(C3CCN(C(=O)[C@H]4CCCCN4C(=O)OC(C)(C)C)CC3)ccn2)s1 585262667 QLPQUGBUTCPZKW-HXUWFJFHSA-N 485.654 5.086 0 40 JKAB COc1ccc(OC[C@@H]2O[C@@H]3c4cc(Cc5ccccc5)ccc4OC(C)(C)[C@H]3C[C@@H]2C(=O)O)cc1 585265255 ZYAWBHLQLIZOSV-DNZWLJDLSA-N 488.580 5.683 0 40 JKAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCC3(O)CCCCC3)cc2)CC1 585274590 YMDMSIHTEMMQIC-NDEPHWFRSA-N 471.613 5.350 0 40 JKAB CC(C)c1nccn1CCOc1ccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)cc1 585280505 OSLJPNHKXRHGAX-MUUNZHRXSA-N 481.612 5.021 0 40 JKAB CC[C@H](C(=O)N1CCCCN(CC)C(=O)c2ccccc2OC[C@@H]1Cc1ccccc1)c1ccccc1 643562758 ZMLJRTJNIWOGMK-NSOVKSMOSA-N 498.667 5.955 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1cnc2ccccc2c1 643564414 MPUQLQIETVAESC-QHCPKHFHSA-N 459.590 5.037 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccc(F)cc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582771 NRGBVKFRMYQEEJ-VWLOTQADSA-N 482.640 5.727 0 40 JKAB c1ccc([C@@H]2N=C(C3(C4=N[C@@H](c5ccccc5)[C@@H](c5ccccc5)O4)CCC3)O[C@@H]2c2ccccc2)cc1 1987970602 LOSDBPFBRSDLIL-SYQUUIDJSA-N 498.626 7.979 0 40 JKAB CC(=O)Nc1cccc(C2=Nc3ccccc3S[C@@H](c3cccc(Br)c3)C2)c1 646200 GSWGRMAOXFQVKE-HSZRJFAPSA-N 451.389 6.765 0 40 JKAB Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)c2ccccc2)cc1 908331 CPJDGOJQTQXMRL-UHFFFAOYSA-N 461.616 5.250 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 972175 BMNCDJNPMHYMQL-UHFFFAOYSA-N 476.985 5.988 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(-c2cc(Cl)ccc2Cl)o1 1096034 TYSGATKOJRVXLV-UHFFFAOYSA-N 460.386 5.980 0 40 JKAB Cc1nc(C)c(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)s1 1365042 FNLHNJBRBGLKEU-JOCHJYFZSA-N 463.534 5.197 0 40 JKAB O=C(c1ccccc1Cl)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1Cl)OCO3 1367934 PJQCSWCYQBOJFL-UHFFFAOYSA-N 455.297 5.706 0 40 JKAB COc1ccc(CCN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)NC2CCCCC2)cc1OC 1371349 OKCKEAHBXLDQDH-UHFFFAOYSA-N 491.632 5.249 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccccc1Cl 1858990 UHDOQCZWRMMCBX-UHFFFAOYSA-N 458.395 6.397 0 40 JKAB O=C(c1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1)N(Cc1ccccc1)c1ccccn1 2070827 WCOPWBIKPIOGMR-UHFFFAOYSA-N 498.586 6.171 0 40 JKAB COc1ccccc1[C@@H](CC(=O)NCc1ccc(OC(C)C)cc1)c1ccc(OC(C)C)cc1 2092530 DCDFLGWEPABBRJ-MHZLTWQESA-N 461.602 6.108 0 40 JKAB biogenic CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c(Cl)cc12 2095842 HRPSSUHBVNKVQY-DEOSSOPVSA-N 485.964 5.645 0 40 JKAB biogenic Cn1c(SCc2ccccc2Cl)nnc1-c1cccc(NC(=O)c2ccccc2Cl)c1 2189483 PMNIKENESBFZRC-UHFFFAOYSA-N 469.397 6.334 0 40 JKAB Fc1cccc(CSc2nnc3c4c5c(sc4nc(-c4ccccc4Cl)n23)CCCC5)c1 2212593 IWOVJNRKJIYVIR-UHFFFAOYSA-N 481.021 6.970 0 40 JKAB CCCCCCSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2 2268210 AHBCFUSKJFUVQV-UHFFFAOYSA-N 458.671 7.330 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2ccc(Cl)cc2Cl)cc1 2338872 SCXSTVQHVNYLFD-UHFFFAOYSA-N 455.341 5.848 0 40 JKAB O=C(CCc1ccccc1)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@H](c1ccccc1)N2 2408201 XXVOHKMDXGAIDK-PKTZIBPZSA-N 457.965 5.649 0 40 JKAB CCCSc1nc(SCC(=O)Nc2ccccc2C)c2c3c(sc2n1)COC(C)(C)C3 2409390 HLZOTQGGKAEYTJ-UHFFFAOYSA-N 473.689 6.084 0 40 JKAB CSc1nc(SCCc2ccccc2)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 2414886 GOAHMWGHPXHKRA-UHFFFAOYSA-N 465.713 6.983 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccc(C)c(Cl)c3)c3nc4ccccc4nc23)cc1C 2431591 JZZGGBRBWOMLBX-UHFFFAOYSA-N 476.989 5.567 0 40 JKAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccccc3-c3ccccc3)c2C1 2640347 LNYSIPJNEJPYLG-LJQANCHMSA-N 450.538 5.822 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1 2656061 BEHZFSRAOPLRLL-UHFFFAOYSA-N 485.537 5.166 0 40 JKAB CCOC(=O)c1c(N[C@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)sc(C(C)=O)c1C 2672795 IFOJVYZVJYATFU-IBGZPJMESA-N 491.824 5.282 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C(C)C)cc1)cn2Cc1ccc(Cl)cc1 2694408 DLGOMVIRKLOUQP-UHFFFAOYSA-N 496.028 6.058 0 40 JKAB CC[C@@H](Sc1nnc2c3cc(Br)ccc3n(C)c2n1)C(=O)N[C@@H](C)c1ccccc1 2745908 JGOMVXBDRKTCPM-SCLBCKFNSA-N 484.423 5.027 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4Cl)cc3N2)cc1OC 3012078 DDSWBCDACJCCEL-OXQOHEQNSA-N 494.901 5.144 0 40 JKAB CCOc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(OC)c(OC)c2)C[C@H]3C(F)(F)F)cc1 3012565 FXXRBNOLSAZLGC-NQIIRXRSSA-N 490.482 5.212 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1cc(-c2cccs2)nc2ccccc12 3175249 KVNQISNJXMKQOX-UHFFFAOYSA-N 454.001 7.054 0 40 JKAB CCOC(=O)c1ccc(NC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1 3200474 ZKKGVJPJEXRHHL-UHFFFAOYSA-N 477.611 6.724 0 40 JKAB O=C(Nc1nc2ccccc2s1)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 3214502 JBBPLZFHBZVADB-UHFFFAOYSA-N 477.489 5.368 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3ccccc3N3CCOCC3)cc12 3430628 NUDARURLTPSQBC-UHFFFAOYSA-N 466.994 5.197 0 40 JKAB CC1(C)c2ccccc2C(C)(C)c2c1oc(=O)c1c3c(oc(=O)c21)C(C)(C)[C@@H]1C=CC=C[C@H]1C3(C)C 3852218 FNXJLMINFPJOIP-IEBWSBKVSA-N 482.620 6.639 0 40 JKAB biogenic COc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccc(F)cc5c4[C@H]4CC[C@@H](C(C)(C)C)C[C@H]4[C@H]3C2=O)cc1 5941061 YDHGTGZAIIQBKD-BEJNMZRSSA-N 474.576 6.148 0 40 JKAB CCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3ccc(F)cc23)c1 6599971 GLVURXMXQJCLPP-UHFFFAOYSA-N 479.508 5.483 0 40 JKAB O=C1OC(c2ccccc2)=N/C1=C\c1cc(Br)ccc1OCCOc1ccccc1 8453088 CNLNFRGETGFYFG-PGMHBOJBSA-N 464.315 5.251 0 40 JKAB COc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)[nH]2)c1 8594735 HVAIKTLHBMCOBP-UHFFFAOYSA-N 473.554 5.254 0 40 JKAB aggregator COc1ccc(-n2c(S[C@@H](C)C(=O)NC3CCCCC3)nnc2-c2ccccc2Cl)cc1 8752733 ZOEYFZHCLGXUIO-INIZCTEOSA-N 471.026 5.526 0 40 JKAB O=C(Nc1cccn2c(-c3ccc(Cl)c(Cl)c3)cnc12)c1cccc(C(F)(F)F)c1 8782000 HMXQOPLKFRIHFX-UHFFFAOYSA-N 450.247 6.579 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 8816261 KUWRLBKZYVXILI-ZVHZXABRSA-N 498.970 5.183 0 40 JKAB Cc1sc2nc([C@@H](C)OC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c(=O)c2c1C 8825652 OIJFOVUDOZKVHQ-MRVPVSSYSA-N 464.387 5.557 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1 8831000 HUBCTIOKRLXVKZ-UHFFFAOYSA-N 459.571 5.334 0 40 JKAB COc1cc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)ccc1NC(=O)c1ccccc1Cl 8835600 SMQOVLNOQAADIJ-UHFFFAOYSA-N 488.396 5.310 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1I 8900602 QFLAJBRNACCCRY-UHFFFAOYSA-N 494.554 5.503 0 40 JKAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1c(Cl)c(C)c(Cl)c(C)c1Cl 8901013 JBANPVWPKBAKDH-UHFFFAOYSA-N 497.762 6.135 0 40 JKAB CC(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)ccc3o2)cc1 8903005 VVTHOEGTXNBTLT-UHFFFAOYSA-N 456.929 7.784 0 40 JKAB CC(C)OC(=O)c1ccc2nc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)sc2c1 8903784 DQWXWVRQOTVFGE-UHFFFAOYSA-N 468.387 5.295 0 40 JKAB CCOC(=O)c1c(NC(=O)c2nc(SCc3ccccc3C)ncc2Cl)sc(C)c1C 8917479 SCGPKAZCKWHALV-UHFFFAOYSA-N 476.023 5.838 0 40 JKAB Cc1ccccc1CN1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)CC1 9062945 PPRMASNHMUDALO-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB Cc1cccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)CC2)c1 9063054 VNCACVPDXATWIH-UHFFFAOYSA-N 498.048 5.300 0 40 JKAB Oc1cc(OCc2ccc(F)cc2)ccc1-c1[nH]ncc1Oc1ccccc1Br 9130570 FEHBMZQETDURTB-UHFFFAOYSA-N 455.283 6.055 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1 9142420 QPMMSNIURRMJQV-UHFFFAOYSA-N 452.004 6.306 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4cccc(C(F)(F)F)c4)sc3n2)cc1OC 9161253 DITOUIKKTCZXDC-UHFFFAOYSA-N 473.476 5.834 0 40 JKAB C[C@@H](c1ccccc1)N1C(=O)c2ccccc2N[C@H]1c1ccccc1OCC(=O)N1CCCC1 9207134 XNZNJHVIJBHOOB-CCLHPLFOSA-N 455.558 5.016 0 40 JKAB COc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)c1 9238115 SBXGKXRYUTXEPX-NHCUHLMSSA-N 477.977 5.005 0 40 JKAB CCCc1nnc2n1N[C@H](c1ccc(OCC)cc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9239458 LAOKWPPLNHMFHT-WOJBJXKFSA-N 491.539 5.046 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@@H]2c2ccc(C(C)C)cc2)cc1OC 9243607 WMMVXDZFRHBCHV-LJAQVGFWSA-N 497.595 5.711 0 40 JKAB O=C(c1sc2cc(Cl)ccc2c1Cl)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9291458 ZBKVESFYBXEYCF-HNNXBMFYSA-N 454.400 5.038 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2cccc(C)c2)cc1 9308274 DSKPLVFDJRHYTN-UHFFFAOYSA-N 458.587 5.681 0 40 JKAB C[C@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc2ccccc2c1 9335607 OOWHXARGDGTFNJ-RTWAWAEBSA-N 485.657 6.087 0 40 JKAB COc1ccc(Cc2nnc(SCC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)o3)o2)cc1 9376552 GRJKIAOWKILCIN-UHFFFAOYSA-N 483.977 5.333 0 40 JKAB COc1ccc(CN(CCc2c[nH]c3ccc(OC)cc23)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 9481834 YZNSCZOXMLXFJQ-UHFFFAOYSA-N 498.410 6.769 0 40 JKAB COc1cccc(NC(=O)[C@H](Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)c2ccccc2)c1 9512434 UVERGNLHQOBSMM-GOSISDBHSA-N 492.910 5.882 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12 9518528 IQNUFULVGSRPCG-UHFFFAOYSA-N 494.503 5.627 0 40 JKAB Cc1c(C(c2ccc(O)c(Br)c2)c2c(C)n(C)c3ccccc23)c2ccccc2n1C 9556374 RBDAZUGZBPWGDG-UHFFFAOYSA-N 473.414 6.935 0 40 JKAB CC(C)(C)OC(=O)N1[C@H](C(=O)N2CCN(c3ccccc3)CC2)CS[C@@H]1c1ccc(Cl)cc1 9601587 PFGQMILFLVHJBD-JTHBVZDNSA-N 488.053 5.040 0 40 JKAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)o1 9645319 HTHGRVLPIOJYAU-RYUDHWBXSA-N 452.363 5.410 0 40 JKAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(C2=N[C@@H](C)CS2)c2ccc(Cl)cc2)cc1 9712178 SNZBPKOIRBRYNN-INIZCTEOSA-N 489.000 5.486 0 40 JKAB CC1(C)C[C@@H](NC(=O)Nc2c(F)cccc2F)C[C@@](C)(CNC(=O)Nc2c(F)cccc2F)C1 9750748 DNYSGAWWLZNQNT-JBEBIEQOSA-N 480.506 5.771 0 40 JKAB Cn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccccc1Cl 9810392 OBNQNUVTNVNICB-UHFFFAOYSA-N 462.189 5.827 0 40 JKAB CCC(=O)n1nc(NCc2cccc(Br)c2)nc1NCc1cccc(Br)c1 9847119 KDPJBJMRIBBEBQ-UHFFFAOYSA-N 493.203 5.078 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)N1CCCc2ccccc21 9884256 RFWHIBCNPNKOLU-UHFFFAOYSA-N 464.978 5.311 0 40 JKAB CCN(CC)CCN(C(=O)c1ccc2ncsc2c1)c1nc2c(OC)ccc(C)c2s1 10067281 RJIZCNVBQXIJNU-UHFFFAOYSA-N 454.621 5.212 0 40 JKAB CN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1 10099388 IIMAPPJBEZFOPU-UHFFFAOYSA-N 482.414 5.152 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)COc4ccc(Cl)c(C)c4)cc3)nc2c1 10119809 NEHOWJRTLDIANW-UHFFFAOYSA-N 499.792 6.799 0 40 JKAB CC(C)(C)SCCNC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10337108 OHGCXHMUNSTADX-UHFFFAOYSA-N 489.490 5.221 0 40 JKAB COc1cc([C@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2c[nH]c3ccccc23)ccc1O 12323663 GTUYPRGIDGSWQU-MHZLTWQESA-N 464.525 5.060 0 40 JKAB Cc1c2c(=O)n(-c3nc4ccccc4s3)nc-2cc(O)n1CCc1c[nH]c2ccc(Cl)cc12 12408677 FSJRXUBXQCFWHR-UHFFFAOYSA-N 475.961 5.140 0 40 JKAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2ccc(C(C)C)cc2)s1 12492211 JMIOULCHFIGNEC-OAQYLSRUSA-N 466.569 6.265 0 40 JKAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ncccc2C)c1 12552945 GYENCIKQEIJCHH-UHFFFAOYSA-N 487.581 5.046 0 40 JKAB CCC(C)(C)c1ccc(OCCCC(=O)Nc2nc3c(C)cc(C)cc3s2)c(C(C)(C)CC)c1 12560765 OSMKBNKRRMRVCZ-UHFFFAOYSA-N 480.718 8.086 0 40 JKAB CCOC(=O)[C@H]1CCCN(Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3C(C)C)c2=S)C1 12623139 SABHIWJIPQDJHD-FQEVSTJZSA-N 499.080 6.080 0 40 JKAB Cc1cc(Br)c(NC(=O)CN(Cc2ccco2)Cc2ccco2)c(Br)c1 12772626 PHKHKPLVRKZYAW-UHFFFAOYSA-N 482.172 5.347 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccc(Cl)c(Cl)c3)ccc2C)c(C)c1 12799967 CCDXVJKUOGJMKZ-UHFFFAOYSA-N 477.413 5.901 0 40 JKAB O=C1CN=C(c2ccc(Br)cc2)c2c(sc3c2CCCC3)N1Cc1ccc(F)cc1 12834018 GIMNEVSLLRJDDX-UHFFFAOYSA-N 483.406 5.913 0 40 JKAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C 12876689 FVYCOTAPXWJMBP-XEEJHXTQSA-N 492.635 5.142 0 40 JKAB CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)c2cc(C)nc3ccccc23)cs1 13042149 GUDWRJCXZMQFAP-UHFFFAOYSA-N 451.935 5.695 0 40 JKAB COc1ccccc1-c1nn(CN(C)Cc2ccccc2C)c(=S)n1-c1ccc(Cl)cc1 13072579 UVVLPOHZDBKEJC-UHFFFAOYSA-N 465.022 6.130 0 40 JKAB Cc1ccccc1[C@@H](C)NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 13075499 IBSZBADLRHMFOT-WOJBJXKFSA-N 481.641 5.231 0 40 JKAB COc1ccc(-c2cnn3c(C(F)(F)F)cc(-c4ccc(OC(C)C)cc4)nc23)cc1OC 13362026 XWEHAUKJRZUNJF-UHFFFAOYSA-N 457.452 5.887 0 40 JKAB CC(C)(C)c1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 13592155 UIEISAJAGWKUDK-ILBGXUMGSA-N 485.842 8.187 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 13811461 DNMZZPBAOQSDOY-NJDAHSKKSA-N 490.840 5.549 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)c2C(N)=O)C1 13958236 PZMCKJHNKQAZPN-OAHLLOKOSA-N 490.028 6.483 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)c1C 14126253 CYKUXKPNSPEYMZ-UHFFFAOYSA-N 451.379 5.049 0 40 JKAB COc1ccc(C(=O)NC(=S)N(c2ccccc2)c2ccc3ccccc3c2)cc1Br 16226594 TVCLZXUXALILLB-UHFFFAOYSA-N 491.410 6.464 0 40 JKAB C[C@@]12CC3CC(NCc4cc(Br)ccc4OCc4ccc(Cl)cc4)(C1)C[C@](C)(C3)C2 16605858 DRUJDHCYIBFHRD-JZHSQQRGSA-N 488.897 7.520 0 40 JKAB O=CN(Cc1ccco1)[C@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC[C@H]2Cc3ccccc3C[C@@H]2C1 16949527 GWZGSINBVRBAAK-IHRGYQMESA-N 486.656 5.277 0 40 JKAB CCn1c2ccccc2c2cc(CN3CCN(Cc4cccc(Br)c4)CC3)ccc21 19900184 AFFIVBIKVYDRIN-UHFFFAOYSA-N 462.435 5.895 0 40 JKAB O=C(CSCc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 20061207 GKHLNNWHLYJYQA-UHFFFAOYSA-N 497.041 6.166 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 20450415 FSJZPRCEPTWFOY-PMERELPUSA-N 498.648 5.713 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)C)cc2Br)cc1Cl 20455889 JNVGJBHURULFJP-UHFFFAOYSA-N 454.748 5.420 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 20457610 MGMOCCPGYDSJMK-QFIPXVFZSA-N 458.967 5.245 0 40 JKAB O=c1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cc3c(cc2o1)CCC3 20502385 VSRBLOUJUBCKIM-UHFFFAOYSA-N 450.582 5.189 0 40 JKAB biogenic COc1ccc(-n2nc3cc(C)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1 20611272 PZALTNIURBOSGQ-UHFFFAOYSA-N 483.380 6.511 0 40 JKAB COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 20611412 JPOLOHIHLJSHSC-UHFFFAOYSA-N 472.328 6.001 0 40 JKAB Cc1cccc(-n2ncc3c(N4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)ncnc32)c1 20646443 IWBISZUUUPIDJS-MHZLTWQESA-N 495.030 5.689 0 40 JKAB Cc1cccc(-c2noc(CN(C(=O)c3cccc(OCc4ccccc4Cl)c3)C(C)(C)C)n2)c1 22255405 FDZUFFPEUNVZTM-UHFFFAOYSA-N 490.003 6.718 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1)c1ccccc1 22429313 LFACJVQHCINEHV-JOCHJYFZSA-N 456.995 5.111 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 22535518 LTKHAZRWJWKCMQ-OAQYLSRUSA-N 485.049 5.334 0 40 JKAB CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N[C@@H](C)c1ccc2c(c1)OCO2 22704643 SZJRQTNLQRJUIV-HNNXBMFYSA-N 468.600 5.292 0 40 JKAB Cc1ccc2nc(N3CN(CCc4cccs4)CN(c4nc5ccc(C)cc5s4)C3)sc2c1 22750069 RTCHIOAMDIBFFM-UHFFFAOYSA-N 491.711 6.328 0 40 JKAB Cc1cccc(NC(=S)N[C@H](C)[C@H](c2cccs2)N2CCN(c3ccccc3)CC2)c1C 23182374 XCYJSGVPIHWUHR-PXDATVDWSA-N 464.704 5.603 0 40 JKAB O=C(CSc1nc(SCc2ccccc2)nc2sc3c(c12)CCCC3)c1ccccc1 24545965 DUNSWWSZKFMYCR-UHFFFAOYSA-N 462.665 6.837 0 40 JKAB O=C(NCc1ccccc1OC(F)(F)F)c1ccccc1-c1ccc(Cn2ccnc2)cc1 24762406 JAIZVYOTZUUKJK-UHFFFAOYSA-N 451.448 5.427 0 40 JKAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)CCc1c(-c2ccc(OC)cc2)[nH]c2ccccc12 25276016 DEUNJAVBVSLTRV-UHFFFAOYSA-N 484.556 5.858 0 40 JKAB CCOc1ccc(N[C@@H](c2ccncc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 26770938 MVXNMYIHBFVFQY-VWLOTQADSA-N 457.599 6.612 0 40 JKAB Cc1ccc(-c2nn3c(C(=S)Nc4ccccc4)c(-c4ccccc4)c4c3n2CCCC4)cc1 27027169 PMYCNMSBQDITIG-UHFFFAOYSA-N 462.622 6.902 0 40 JKAB Cc1ccc(OCCO[C@@H](c2ccccc2)c2nc3ccccc3n2CCOc2ccc(C)cc2)cc1 27792447 BTLLNEXLMYRXJB-HKBQPEDESA-N 492.619 6.917 0 40 JKAB COc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1OC 30848661 XCQWRMRXUPINMV-GDJIYFAZSA-N 490.625 5.012 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 30852221 KSXJXUPKKQPQNI-QFIPXVFZSA-N 493.412 5.899 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(C)c(C)c3)c2c1 32985744 KYMIDLOUVUONBM-UHFFFAOYSA-N 454.526 5.713 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1cccc(C)c1C 33517226 SSNQVVQREYEPOK-XMMPIXPASA-N 477.586 5.089 0 40 JKAB CCC(=O)OC1=NN(c2ccc(Cl)cc2)/C(=C\C2=NCCc3cc(OC)c(OC)cc32)S1 36055686 ATDGNRPODQACBW-FYJGNVAPSA-N 471.966 5.021 0 40 JKAB Clc1ccc(Cn2ncc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c(Cl)c1 36729327 KWWLYSZDAADRQP-UHFFFAOYSA-N 474.395 6.388 0 40 JKAB FC(F)Oc1ccccc1/C=C1/CCCC2=C1N=C1N=CNN1[C@@H]2c1ccccc1OC(F)F 38173333 MRZVVBDVUPJFGQ-OKULMJQMSA-N 472.442 5.670 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 44880776 ZQZZWQHNGRNMGH-SFHVURJKSA-N 487.021 5.647 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c(C)c1 57487532 PDWPGPKNAKAJGM-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4ccc(-c5ccccc5)cc4)C3)cc2n1 57774761 GSBNPLBSGRCASN-FQEVSTJZSA-N 450.464 5.353 0 40 JKAB COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 59108650 JPXMEUIQNPTIEY-UHFFFAOYSA-N 480.406 5.032 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 59195364 OQIZPGSRTQVUMT-UNOMPAQXSA-N 468.292 5.566 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccc(I)cc3)o2)C(=O)N1c1ccccc1 59502971 YKJYLITXWVHAGG-LDADJPATSA-N 473.291 5.792 0 40 JKAB CCOc1nnc(CSc2nnc(-c3ccc(OC)cc3)n2-c2cccc(C(F)(F)F)c2)s1 62592056 PMPMKOLNICJIEH-UHFFFAOYSA-N 493.536 5.504 0 40 JKAB COc1ccc([C@H](C)Nc2nc3c(-c4cccc(Cl)c4)nnn3c3ccccc23)cc1OC 67261504 YINUSICGCBFONW-HNNXBMFYSA-N 459.937 5.788 0 40 JKAB O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1cc(I)ccc1Cl 72229878 OCCUQTCKNXUXRF-LJQANCHMSA-N 498.147 5.932 0 40 JKAB C[C@]1(c2ccc(Br)cc2)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(F)cc3)=NN21 72332626 WDSNLJYTUUHHJY-JTHBVZDNSA-N 471.757 6.658 0 40 JKAB O=C(O)[C@H](c1ccccc1)N(Cc1ccc(OCc2ccccc2)cc1)Cc1cccc(F)c1 73633184 LFLXAXZXPKDMOL-NDEPHWFRSA-N 455.529 6.233 0 40 JKAB CCN1C(=O)c2cc(NC(=O)c3cc(-c4cc(OC)ccc4OC)nn3C)ccc2Oc2ccccc21 77200727 REAUSDWSLCOQTQ-UHFFFAOYSA-N 498.539 5.129 0 40 JKAB COc1ccc(-c2cnc(-c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)s2)cc1OC 94986168 GYBDIYDJQJHOGR-UHFFFAOYSA-N 456.523 5.291 0 40 JKAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OCC(C)C)cc2)cc1 96113941 JDFOGHBNUNXQER-IGKIAQTJSA-N 485.536 5.368 0 40 JKAB biogenic CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 100503899 JWKITCPXNBBFCQ-CDORBJOZSA-N 461.517 5.035 0 40 JKAB CC(=O)Oc1cccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)c1 101139871 PRYQYWZYKBODRD-UHFFFAOYSA-N 494.551 5.192 0 40 JKAB COc1ccc([C@@H]2Nc3ccccc3-c3nc(=O)c(-c4ccc(C(C)C)cc4)nn32)cc1OC 101459166 UEIPOKYLVRMRHJ-RUZDIDTESA-N 454.530 5.085 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc(C)c1-c1ccc(C(C)(C)C)cc1 102331879 HCPJAXQSNCEVHB-PZBISTMVSA-N 481.614 5.659 0 40 JKAB COc1ccc2c(c1)-c1c(ss/c1=N/c1ccc(I)cc1)C(C)(C)N2 103437118 YMWPTQSKXVUCPW-DYTRJAOYSA-N 480.396 5.983 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3)c(Cl)c2)C(=O)N1Cc1ccc(Cl)cc1 106681838 IARKCFOCXDKZTN-XKZIYDEJSA-N 470.377 6.809 0 40 JKAB O=C1S/C(=C\c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1cccc2ccccc12 106719177 NNLUAFPNMAKNDI-FBHDLOMBSA-N 463.356 6.320 0 40 JKAB O=C(Nc1ccccc1)Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 113562741 WRLYMJAKOOAJSV-HXUWFJFHSA-N 486.380 6.062 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OCCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118916900 ANAJYEZUWQRKRT-BOAUOWLMSA-N 456.799 9.459 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 138662695 QLDLSWKRCNJXHN-UHFFFAOYSA-N 463.386 5.444 0 40 JKAB O=C(Nc1ccccc1Sc1ccccc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 222629094 YFZXZQOVXZVALU-UHFFFAOYSA-N 466.993 7.959 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 222696541 SWSYDBDTZSKBMP-DEOSSOPVSA-N 477.476 6.381 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 222727091 JGNFUCRHJQWOOE-RUZDIDTESA-N 483.439 5.539 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222936524 NHYBTSHAEABUAP-KRWDZBQOSA-N 463.449 5.820 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)ccc1Cl 222973292 VJDIQDVMHAKMNP-HNNXBMFYSA-N 485.839 5.666 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc2O1 222977845 XIPIEGJLKXXPFD-OAQYLSRUSA-N 493.069 5.393 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 223090179 PIJSJZGFOBXBKS-HZPDHXFCSA-N 485.452 5.698 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 223241619 GBYDIOUSEPRLBF-QGZVFWFLSA-N 495.458 5.155 0 40 JKAB FC(F)(F)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223355529 TYZVHKJOBJLAGK-FGZHOGPDSA-N 468.504 5.657 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)ccc1C 223410548 PZVJULYHGCUERG-LSYYVWMOSA-N 486.656 5.545 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 223776498 DQEPUISIDVKGFF-BJKOFHAPSA-N 496.419 6.834 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Cl)c2)cc1 223790578 DWEGDOYZHOSHFH-JWQCQUIFSA-N 475.017 6.102 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 223795868 PYQJNLLFQBEQRW-NRFANRHFSA-N 467.462 5.809 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 224072141 UYAAQMLLDWOBHJ-QHCPKHFHSA-N 495.516 5.993 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1 224218111 GEWWBWYNAHLSNE-JWQCQUIFSA-N 469.566 5.834 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccccc1OC 224244485 OKTQOPOXEJGLFO-UHFFFAOYSA-N 467.565 6.125 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1Cl 224396012 ICVXRYGGUSXELV-FQEVSTJZSA-N 487.880 5.824 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 224670395 IDLNGTZVXHGMPJ-LJQANCHMSA-N 471.041 5.492 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1c(F)cccc1Cl 224675173 UGFRIBOGXDSXPT-MRXNPFEDSA-N 481.008 5.328 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1CSc1ccc(Cl)cc1 224675639 UMQNIWKQDIYNSX-UHFFFAOYSA-N 490.024 8.076 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 224779130 KODYWHQHWDPSHQ-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 224942734 AWHVZFXEHXNLDW-HSZRJFAPSA-N 461.071 5.195 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224944059 PQVFBRJBXAIDPL-UHFFFAOYSA-N 483.749 6.685 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 225001774 MIGNAQQGYCOBIY-OAQYLSRUSA-N 487.109 6.121 0 40 JKAB C[C@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccccc1SCc1ccc(Cl)cc1 225058826 QNISOSHPDGXNFK-SFHVURJKSA-N 452.019 6.917 0 40 JKAB CCn1c(=O)sc2cc(NC(=O)C3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc21 225110929 VTWLKXOBQLJJSE-UHFFFAOYSA-N 464.418 5.240 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccccc1 225233413 DBFKWBBWXDSGDJ-GOSISDBHSA-N 477.468 5.265 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 225275773 UQUIMQHIBMMXKH-HSZRJFAPSA-N 491.459 5.937 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)N[C@H](C)CC)cc1 225336033 KVZYCVXHYTWQKV-IAGOWNOFSA-N 465.421 5.267 0 40 JKAB CCOC(=O)c1cc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)ccc1Cl 225342456 HJWLDDXFWCCQSS-UHFFFAOYSA-N 477.866 6.043 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 225435063 KOHAQNCYEIUTBD-HHHXNRCGSA-N 477.048 5.829 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)c1 225638612 QCZCFFNEABERGG-KAYWLYCHSA-N 487.673 5.616 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225656148 NNPXFERMFQBIHP-CPJSRVTESA-N 454.630 5.778 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 225694382 RZGLHUDBTZDZSP-VGOFRKELSA-N 479.448 5.711 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1 225782438 HULNOVBSXSTBSD-UHFFFAOYSA-N 458.992 5.182 0 40 JKAB CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225807460 IOOPWFJFIMQPHE-UHFFFAOYSA-N 493.437 5.239 0 40 JKAB C[C@@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccc(F)cc3)n2)C1 225948336 UKISNRAYFHVTEH-QGZVFWFLSA-N 451.571 5.131 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cncc3ccccc13)C2)C1(c2cccc(F)c2)CCOCC1 257205618 AZWSJYLBDALYDR-UIOOFZCWSA-N 458.577 5.434 0 40 JKAB CC(=O)N[C@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(Br)ccc2OCC(=O)O)C1 257207434 BHSKXOUBCNSIAN-TUNNFDKTSA-N 496.785 5.054 0 40 JKAB Cc1cc(Oc2ccc(F)cc2)nc([C@@H]2CCCCN2C(=O)c2ccccc2Cn2ccnc2)n1 257272251 NBQLORHZKMPFGQ-DEOSSOPVSA-N 471.536 5.329 0 40 JKAB Cc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408573398 BDSOPBSPRXGQPE-GOSISDBHSA-N 496.394 5.223 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1NC(=O)c1ccccc1 408590905 GZQDFUDHUFOQMU-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2ccc(C(C)C)cc2)cc1 408629762 HPFZSTNHCKAXRJ-UHFFFAOYSA-N 480.630 5.740 0 40 JKAB CCc1nc(S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)O)n[nH]1 408631939 NKSKXUVMEXDUPC-NDENLUEZSA-N 452.967 5.550 0 40 JKAB CCc1nc(S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)O)n[nH]1 408632800 SVGKBUVLLLKSTA-ZDLGFXPLSA-N 480.373 5.479 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NC1CCCCCC1 408635648 GONLHAYCKXMKJL-UHFFFAOYSA-N 471.406 5.012 0 40 JKAB O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408642315 NZWIXFPFIFAFRH-HXUWFJFHSA-N 456.929 6.277 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3)nn2-c2cc(C)ccc2C)cc1 408693855 GBDMMFQHFNHBNK-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2cccc(Cl)c2)cc1C 408696112 WGUJVRMNIVCLJS-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3cccc(C)c3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 408699052 UIYBDVVWIWMHQD-UHFFFAOYSA-N 453.329 5.810 0 40 JKAB Cc1sc2nc(-c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)nc(O)c2c1C 408734068 CTVNULYCSVVAMR-UHFFFAOYSA-N 454.382 6.991 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc(F)cc1 408815339 HKBDMAJXIUXKGO-YVLHZVERSA-N 466.328 5.232 0 40 JKAB Cc1cc(I)cc(C)c1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 408909858 FFZFEAYFWFIGKP-LLVKDONJSA-N 464.130 5.621 0 40 JKAB COc1c(Cl)cc(Br)cc1/C=C1\SC(=O)N(Cc2ccc(C)cc2)C1=O 409051349 LAYVODVRRIEPPW-PXNMLYILSA-N 452.757 5.656 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1cccc(C)c1 409068897 UKSDKMJOCHTPHB-LPYMAVHISA-N 462.933 5.723 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1cccc(C)c1 409076154 YTCUSFHHJYQUJE-WSDLNYQXSA-N 480.923 5.468 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1cccc(Cl)c1 409092403 XJSIBPNGICSSCL-JAIQZWGSSA-N 473.878 6.829 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C2=O)c1 409155231 QDDBFCUFKPCQFI-UCQKPKSFSA-N 476.529 5.388 0 40 JKAB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Br)cc1 409355656 DITHMCSHAAFLSF-UHFFFAOYSA-N 486.222 5.107 0 40 JKAB CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409386044 QRDKLGYPGFUNBQ-UHFFFAOYSA-N 455.342 5.054 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 409409843 JIHYAHVAJRBWDF-UHFFFAOYSA-N 491.440 6.259 0 40 JKAB O=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1ccc3c(c1)OCO3)CC2 643558223 MGKAAYJBNZFJLO-UHFFFAOYSA-N 499.007 5.064 0 40 JKAB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1c(OCC)ccc2ccccc12 684708 NWTBZNTXVWHTGF-SANMLTNESA-N 486.597 6.037 0 40 JKAB Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)Nc4ccc(Cl)cc4)sc3n2)cc1 715870 HVQSDVPZUKLHOF-UHFFFAOYSA-N 459.958 7.020 0 40 JKAB Cc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)n3-c3ccccc3)o2)cc1 887832 VDOZPBVUHJBTDL-UHFFFAOYSA-N 455.543 5.497 0 40 JKAB COc1ccccc1-n1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1 907206 VOLYBGRAFATBBE-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB CCOC(=O)c1ccc(NC(=O)COc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1 959620 YKXCOAYFVNJNAG-UHFFFAOYSA-N 487.339 5.440 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1 1331756 HDZFILKIAJOSOP-MHZLTWQESA-N 488.584 5.529 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)cc1 1376578 XQXNZWMEVXWVGN-UHFFFAOYSA-N 477.615 5.029 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)/C(Br)=C/c1ccccc1 1809163 JIESKCUKTWGIMB-GDNBJRDFSA-N 464.182 5.947 0 40 JKAB Cc1ccc(CSc2nc3c(c(=O)n2-c2ccccc2)C2(CCCCC2)Cc2ccccc2-3)cc1 1815750 ZKQMEAICUOAWPY-UHFFFAOYSA-N 478.661 7.258 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NCCCCCC(=O)O)c(C)c3cc2c1-c1ccccc1 2114405 DAGOAVSUQGITBR-UHFFFAOYSA-N 475.541 5.435 0 40 JKAB biogenic CCCC[C@@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 2118143 HJKBOERIDJKGHW-HSZRJFAPSA-N 489.568 5.824 0 40 JKAB biogenic O=C(O[C@@H](c1ccccc1)c1nc2ccccc2n1Cc1ccccc1F)c1cccc2ccccc12 2190426 GOLOILXZJBAMCK-PMERELPUSA-N 486.546 7.323 0 40 JKAB CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3n2)cc1 2263208 OETYELPYBOQCQY-JCMHNJIXSA-N 477.973 5.458 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)cc1OC 2328519 FSJWBTQUWUMMMM-SANMLTNESA-N 483.564 5.523 0 40 JKAB COc1cc(/C=C/[C@@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccccc1Cl 2332658 LSERSVHMPBGUKR-BQQJCIIXSA-N 489.015 5.873 0 40 JKAB COc1ccc(OC)c([C@@H](Nc2ccccc2)[P@@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)c1 2389643 OBFVSWWBVQUAKS-WJVKJDHCSA-N 496.588 6.547 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3Cl)nnc2-c2cccc(C)c2)cc1 2446513 JVNYREYCWBQRCN-UHFFFAOYSA-N 493.032 6.252 0 40 JKAB Cn1c(S[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)nnc1-c1ccccc1 2619030 SOQVMYZRWSWXFR-HXUWFJFHSA-N 468.504 5.973 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)sc(C(C)=O)c1C 2738655 MZIFKKXNSOFBKJ-UHFFFAOYSA-N 486.593 6.520 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3011214 SBDHIIFOXBQSEY-KBXCAEBGSA-N 499.276 5.831 0 40 JKAB Cc1ccc(N[P@@]2(=O)/C(=C3\N(C)c4ccccc4C3(C)C)C=NN2c2ccccc2)cc1C 3184905 HLZVQCZZFBVQSE-KCFHDARTSA-N 456.530 7.054 0 40 JKAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 3238066 DCNRUNBWXQRBNF-QFIPXVFZSA-N 479.648 7.125 0 40 JKAB O=C(c1ccc(OC(F)F)cc1)[C@H]1Sc2nnc(C3CC3)n2N[C@@H]1c1ccc(Cl)cc1 3312723 APQVEUPMYOBETO-AEFFLSMTSA-N 462.909 5.052 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)NCC1CCCCC1 3335409 AWNPBMCAFVHLHZ-UHFFFAOYSA-N 475.536 5.193 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1SCc1ccc(C(C)(C)C)cc1 3358441 DDHVJHOBCJIQFQ-UHFFFAOYSA-N 455.643 7.166 0 40 JKAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(Cl)cc2Cl)c1 3372651 MKQMCABLCBFXHW-UHFFFAOYSA-N 497.831 5.398 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(Br)o1 3378543 UMPOFBZKFXLDJI-UHFFFAOYSA-N 489.269 5.114 0 40 JKAB Fc1ccc(-c2nc(-c3cccc(I)c3)[nH]c2-c2ccc(F)cc2)cc1 6445352 ROVHZJWSUVDNLJ-UHFFFAOYSA-N 458.249 6.294 0 40 JKAB COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@@H](C)C3)c(OC)c1 8396568 OCZJWQVCKVVGKU-CQSZACIVSA-N 468.550 5.534 0 40 JKAB O=C(Nc1ccc(Cc2ccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)cc2)cc1)[C@@H]1C[C@@H]1c1ccccc1 8427385 HYQQCDKCKRHDNM-OMRVPHBLSA-N 486.615 6.762 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc(C)cc3c2)cc1 8432552 QEWDKPJFDCDNSF-UHFFFAOYSA-N 453.947 5.993 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(C)cc3)cc12 8440003 GAPQFHFRAOISTD-UHFFFAOYSA-N 479.510 5.231 0 40 JKAB O=C1[C@@H](Oc2ccccc2)[C@@]2(c3ccc(Cl)cc3)C[C@H](c3ccccc3)Sc3ccccc3N12 8452077 KPDZTXCMPSRVNH-QQJNOOCOSA-N 484.020 7.267 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccnc2)n2nc(SCc3ccccc3F)nc2N1 8591658 HAYRHPOLLDDKGE-QHCPKHFHSA-N 486.576 5.341 0 40 JKAB Cc1cc(OCCn2c(CCCNC(=O)C3CCCCC3)nc3ccccc32)ccc1Cl 8756409 KPIDYNFXQCJIHK-UHFFFAOYSA-N 454.014 5.706 0 40 JKAB COc1ccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccc(F)cc4)[C@H](c4ccc(F)cc4)N23)cc1 8771914 CMQVEZVDOCKTPO-JPLBQDLASA-N 498.598 7.953 0 40 JKAB CC(C)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)cc1 8810528 LDSUYKCJPDTIMI-UHFFFAOYSA-N 481.376 6.309 0 40 JKAB O=C(Nc1nc2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2s1)c1ccco1 8902776 FQYOWXAHFASLPI-UHFFFAOYSA-N 498.347 6.961 0 40 JKAB C[C@H]1S[C@@H](c2ccc(Cl)cc2Cl)N(c2nc(-c3ccc(Cl)cc3Cl)cs2)C1=O 8925796 GDTGGKZRUXZYDL-LZVRBXCZSA-N 490.264 7.591 0 40 JKAB Cc1nc2c(=O)n(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc(-c3cccs3)c2s1 8956068 FGXCSPZTSPUNDK-UHFFFAOYSA-N 484.912 5.201 0 40 JKAB COC(=O)[C@@H](C)Oc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1-c1ccccc1 8991209 GVEZYKLTVSXUNE-MRXNPFEDSA-N 470.477 5.822 0 40 JKAB biogenic CC(=O)N(CC[C@@]1(c2ccc(C)cc2)CCO[C@H](C(C)C)C1)Cc1ccc(OC(C)C)cc1 9033786 QIZGCKNXFZPTNC-URLMMPGGSA-N 451.651 6.294 0 40 JKAB biogenic Cc1[nH]nc(-c2ccc(OCCN3CCCCC3)cc2O)c1-c1ccc(Br)cc1 9060218 FRHIJUIGGRJRNL-UHFFFAOYSA-N 456.384 5.385 0 40 JKAB CCc1ccc(CSc2nc(-c3cccc(Cl)c3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1 9116457 AHZWZTHJRNGSAZ-UHFFFAOYSA-N 490.028 6.544 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)c1c[nH]c2ccccc12 9128960 XTIPWGKUOHIFNH-QGZVFWFLSA-N 452.967 5.234 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c(Cl)c1 9285608 NIXROVXJMJFDBD-UHFFFAOYSA-N 492.988 5.664 0 40 JKAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1 9309167 MFDJAZPRVANXDV-UHFFFAOYSA-N 485.396 5.981 0 40 JKAB Cc1ccc(-c2c3c(nc4sc(C(=O)Nc5cccc(Br)c5)c(N)c24)CCCC3)o1 9311272 HZJOYCXDTITAAW-UHFFFAOYSA-N 482.403 6.341 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2[C@H](c2ccc(Br)cc2)c2ccc(C)o2)cc1 9327476 ZUYGDLJXHCVGAZ-VWLOTQADSA-N 496.426 6.640 0 40 JKAB O=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 9327720 VQNPNGFALAEJQR-UHFFFAOYSA-N 454.265 5.748 0 40 JKAB CSc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1 9345711 JYAROVVCNYINGP-UIOOFZCWSA-N 498.677 6.899 0 40 JKAB O=C(Nc1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1)c1cc2ccccc2oc1=O 9391797 BZNOZTRLPIYNKT-UHFFFAOYSA-N 466.541 5.094 0 40 JKAB COc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3C)c3ccccc23)cc1 9391846 JZQJBJHHQIUROE-UHFFFAOYSA-N 473.598 5.119 0 40 JKAB COc1ccccc1C(=O)NCCn1cc(SCc2ccc(C(F)(F)F)cc2)c2ccccc21 9391877 LATLGHZWWVNVML-UHFFFAOYSA-N 484.543 6.391 0 40 JKAB Cc1c(CC(=O)NCCCn2ccnc2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 9421296 WIZUXXQANNMDAT-UHFFFAOYSA-N 475.932 5.114 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)n(-c2ccccc2)n1 9442074 OWPQRTSHDREQBQ-UHFFFAOYSA-N 493.036 5.939 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)cc1 9445218 NGMXIGIUUVTCEZ-UHFFFAOYSA-N 479.627 5.655 0 40 JKAB CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3sc(C)nc3c2)cc1 9445310 TVZOJCWGDWMMRT-UHFFFAOYSA-N 459.637 5.448 0 40 JKAB CCOc1c(Cl)cc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 9456971 RXXATGNMIRJAOS-LJQANCHMSA-N 484.445 5.345 0 40 JKAB CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)nnc1-c1ccoc1C 9496747 USFGXRUILWRHGP-OAQYLSRUSA-N 475.574 5.238 0 40 JKAB CC(=O)Nc1ccc2c(CSc3nnc(-c4ccccc4)n3-c3ccc(C)cc3)cc(=O)oc2c1 9632251 VFQSJRVUSGGLNT-UHFFFAOYSA-N 482.565 5.600 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c(Cl)c1 9664150 WRHVWIROBDWEKJ-UHFFFAOYSA-N 497.451 6.648 0 40 JKAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Cl)c1Cl)C1c3ccccc3C2(Br)c2ccccc21 9667858 JMEJJQDUEJYVOJ-ZUKXXSLGSA-N 499.191 5.897 0 40 JKAB COc1cccc(-n2c(SCc3nccn3C(F)F)nc3sc4c(c3c2=O)CCCCC4)c1 9745525 SMOKUNQGQWBMJT-UHFFFAOYSA-N 488.585 5.609 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccccc1 9982880 BLARYYROJLKIDO-UHFFFAOYSA-N 479.627 5.253 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 10246828 KEUMXFANCUVFDR-UHFFFAOYSA-N 499.306 5.738 0 40 JKAB C[C@@H]1Cc2nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n(Cc3ccccc3)c(=O)c2S1 11726638 GLLJZMBRUWMVHW-CYBMUJFWSA-N 492.453 5.366 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccc(F)cc4)cc3O)ncnc2C(F)(F)F)cc1 11866329 GDIMDHOGKPJRNN-UHFFFAOYSA-N 470.422 6.262 0 40 JKAB biogenic CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)c2ccco2)cc1 12479556 ORNOCXARDRRTFJ-MHZLTWQESA-N 474.601 5.553 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1OC 12506844 FOFLGKVJIHXCEY-UHFFFAOYSA-N 466.335 5.652 0 40 JKAB C(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1ccc(OCc2ccccc2)cc1 12582947 FJBNOEDOAUBAOV-UHFFFAOYSA-N 476.626 8.074 0 40 JKAB CCOC(=O)c1cc(Cl)c(OCC(=O)N(CC2=CCSC2)c2ccccc2)c(Cl)c1 12761449 RVUNHMZEDWPSIW-UHFFFAOYSA-N 466.386 5.255 0 40 JKAB COc1cc(CCC(=O)N(c2ccccc2)c2nc(-c3ccccc3)ns2)cc(OC)c1OC 12801476 VTFUZHVOOSJYAE-UHFFFAOYSA-N 475.570 5.528 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2cc(C(=O)Nc3ccccc3OC)c3ccccc3n2)cc1 12813743 PNPCFDYARXWPAH-UHFFFAOYSA-N 499.592 5.819 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 12917537 PUUAVOWIGCKETG-DEOSSOPVSA-N 472.994 5.014 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cn1nc(-c3ccc(C)cc3)oc1=S)CC2 13097644 NHPMITMUKCSDFS-RUZDIDTESA-N 473.598 5.803 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@@H](C(C)(C)C)C3)c1 13129783 GFQIHDTXCBFSGJ-LJQANCHMSA-N 458.558 5.384 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)CSc3nc4ccccc4n3C)sc3c2CCCC3)cc1 13134622 JXEJKTAWCVDUGC-UHFFFAOYSA-N 475.639 5.784 0 40 JKAB COc1ccc(Cl)cc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)o1 13497622 KIKPXYSIMDUWTJ-XMMPIXPASA-N 487.021 5.687 0 40 JKAB COc1cc(OC)cc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccoc2C)c2ccccc2)c1 13503540 PRLOMGHZDJUWQP-SANMLTNESA-N 476.573 5.442 0 40 JKAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1 13506474 JTPSHAXOEWVHCJ-AREMUKBSSA-N 489.641 5.010 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4cccnc4)nc13)O2 13556006 OJZLLAMQPJDCEV-JOCHJYFZSA-N 491.942 5.620 0 40 JKAB CCOc1ccc(C(=O)CSc2nnc(-c3ccoc3)c(-c3ccoc3)n2)cc1NC(=O)CC 13570049 REQGUZFMYKUCDO-UHFFFAOYSA-N 478.530 5.114 0 40 JKAB COc1ccc(-c2c/c(=N\c3ccc(NC(C)=O)cc3)c3cc(Br)ccc3o2)cc1OC 13607416 MZKFVDBZSPDRIX-SGWCAAJKSA-N 493.357 6.070 0 40 JKAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@@H](c2nc3ccccc3s2)C1 14248593 OADBKJMVVFXTEG-KPURRNSFSA-N 496.636 5.123 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 14277778 YLTVUNBSTSMCRL-UHFFFAOYSA-N 495.406 7.867 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414907 LVLMXXGUBGUDDL-UHFFFAOYSA-N 497.488 5.512 0 40 JKAB Cc1noc2nc(-c3cccs3)cc(C(=O)O[C@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)c12 14712626 QECKWTBPUXQASJ-GFCCVEGCSA-N 475.448 5.463 0 40 JKAB CCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 16752392 HQWRNSXBQYZATE-AREMUKBSSA-N 469.537 5.726 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2-c2ccc(C)cc2)cc1 16789043 PXOAXCSHPXGVAC-UHFFFAOYSA-N 466.513 5.260 0 40 JKAB Cc1cc(C)c2c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(=O)oc2c1C 19371393 AYSZTLSXILRAML-UHFFFAOYSA-N 452.598 5.625 0 40 JKAB biogenic O=C(Nc1cccc(CN2CCOCC2)c1)c1ccc(COc2cc(Cl)ccc2Cl)cc1 19841701 BKWJOSAPBWVCHB-UHFFFAOYSA-N 471.384 5.657 0 40 JKAB COc1ccc(OCc2cc(-c3nc4sc(Cc5ccccc5)cc4c(=O)[nH]3)ccc2OC)cc1 20249564 PKDYXNDCQJFILW-UHFFFAOYSA-N 484.577 5.839 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)nc2c1 20342430 XXVDIDXZUMLMCN-INIZCTEOSA-N 450.991 7.393 0 40 JKAB COc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)c3cccc(C)c3OC)c1)O[C@@H]1CCCC[C@H]21 20418298 ZVCZEKJNLGZTLU-IXQRDTAUSA-N 487.596 6.419 0 40 JKAB C[C@@H]1CCC[C@@H]2CCCN(C(=O)c3cc4nc5c(c(C(F)(F)F)n4n3)CCc3ccccc3-5)[C@@H]12 20569866 QWOOILJBKHEBRB-YAEBDLLGSA-N 468.523 5.555 0 40 JKAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCCC(C)C)c(OCC)c2)n2c(nc3ccccc32)N1 20633516 GRDQMLUKYFTKNJ-HHHXNRCGSA-N 491.632 6.492 0 40 JKAB CC[C@@H](NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22431951 DKIGWRFGNLJBOM-RUZDIDTESA-N 485.049 5.728 0 40 JKAB c1ccc(C(c2ccccc2)N2CCN(CCCn3c4c(c5ccccc53)CCCC4)CC2)cc1 22454846 RKGIYNPEDJDYBD-UHFFFAOYSA-N 463.669 6.317 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)NC3C4CC5CC(C4)CC3C5)o2)cc1Cl 22537254 FYJXWGMDFVJMDT-FNORWQNLSA-N 455.023 5.737 0 40 JKAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cccc2c(Br)cccc12 26124188 DRLHSMUKJDEMHW-UHFFFAOYSA-N 457.331 5.897 0 40 JKAB Cc1ccc([C@@H](NC(=O)CSc2nc(C)c(C)n2C[C@H]2CCCO2)c2cccs2)cc1 26682956 LTQQNUGTBUQUKJ-NFBKMPQASA-N 455.649 5.047 0 40 JKAB Cc1ccc(-c2ccc(-c3csc(NC(=O)COc4cc(C)ccc4C(C)C)n3)s2)cc1 27913695 IXEFVHNVHBEBKF-UHFFFAOYSA-N 462.640 7.296 0 40 JKAB Cc1cc(C)c(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c(C)c1 28208841 FTARTGOSIGXXJW-UHFFFAOYSA-N 462.615 5.325 0 40 JKAB COc1ccc(-c2nc(C(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)cs2)cc1 28243963 OIDRDSDHUNNDFQ-QGZVFWFLSA-N 451.573 5.254 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1csc(-c2ccco2)n1 29520337 LJQPROAHWCGGKD-UHFFFAOYSA-N 459.936 5.110 0 40 JKAB O=C1C[C@@H](c2nc3ccccc3n2CCOc2ccc(Cl)cc2)CN1c1ccc(Cl)cc1 31903661 XSIWHEVBHCBMTK-QGZVFWFLSA-N 466.368 5.943 0 40 JKAB O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1ccccc1Br 33174822 ZRFZIJLZWFNDSN-UHFFFAOYSA-N 463.788 5.235 0 40 JKAB COC(=O)Oc1c(SCC(=O)Nc2cc(C)cc(C)c2)cc(O)cc1-c1cccc(Cl)c1 33854027 VHAQGAVNSNRMKL-UHFFFAOYSA-N 471.962 6.205 0 40 JKAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S 35039786 CALYZXBEWPRMBG-HAKPAVFJSA-N 470.399 6.098 0 40 JKAB COc1cc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc2c1OCO2 35324178 IVXZBYUDBRZPHL-FXXVJGDRSA-N 450.575 5.310 0 40 JKAB COC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)CC(c1ccccc1)c1ccccc1 35572472 UKKVYYMFBHQTKV-UHFFFAOYSA-N 465.593 6.073 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCC[C@H]4C)c(Cl)c3N2)cc1OC 35941700 QHTNLADZSCJLBC-SUYBPPKGSA-N 486.922 5.229 0 40 JKAB COc1ccc(CCc2cccc(OC)c2C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 35973655 CQYDJVWAXKIAGE-UHFFFAOYSA-N 465.593 6.332 0 40 JKAB CN(C(=S)NCCCN1CCOCC1)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 36575503 MCRVSVRNRBHWBE-CYFREDJKSA-N 492.516 5.489 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(CN2CCCc3ccccc32)cc1 44883473 MCIHGKVIUDDTOB-UHFFFAOYSA-N 453.586 5.518 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3c(Cl)cccc3Cl)c2)cc1 44901415 DCUZAANPHVMRCQ-UHFFFAOYSA-N 469.777 6.008 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3nnc(SCc4ccccc4Cl)s3)no2)cc1OC 46086954 FMXPBJDDZPBHDS-UHFFFAOYSA-N 488.978 5.408 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2c(-c3ccccc3)c[nH]c2c1=O 57523013 RISGDDSVLIUIAU-UHFFFAOYSA-N 460.603 5.539 0 40 JKAB CC(C)(C)NC(=O)CSc1nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2s1 59489681 KPSYAUMSZKAIRU-UHFFFAOYSA-N 475.595 5.257 0 40 JKAB Cc1csc([C@](O)(CC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)C(F)(F)F)n1 60061318 GACMMSNVWXTVFQ-LJQANCHMSA-N 456.873 5.676 0 40 JKAB Cc1cc(C)c(NC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5)no4)c(C)c3c2=O)c(C)c1 64439111 VTJYWVYCLRSJNC-UHFFFAOYSA-N 485.569 5.047 0 40 JKAB CC(C)Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccsc2c1=O 67689976 WGNJFUSSPIIHPS-UHFFFAOYSA-N 475.945 5.517 0 40 JKAB O=C(c1ccc(Br)o1)N(Cc1ccccn1)c1nc2c(C(F)(F)F)cccc2s1 77099366 MNUKFLMNFJWPTI-UHFFFAOYSA-N 482.281 5.913 0 40 JKAB COc1ccc(NC(=O)OCCN(CCOC(=O)Nc2ccc(OC)cc2)Cc2ccccc2)cc1 90547829 ICGDTITYHZLVJD-UHFFFAOYSA-N 493.560 5.003 0 40 JKAB COc1ccc2cc([C@@H]3CC(c4cccc(Cl)c4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1 95532163 KXBUVOGITOTHLJ-NRFANRHFSA-N 486.355 5.483 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccccc1 100633182 IUIQRGPGPXBRHV-XCBFCAQUSA-N 450.648 6.098 0 40 JKAB COc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccc(Cl)cc4)nn32)cc1 101007687 YQVVHIRIDDKTRA-QFIPXVFZSA-N 492.366 5.902 0 40 JKAB COc1ccc([C@H]2CC3=Nc4nc(C(F)(F)F)nn4[C@H](c4ccccc4)C3=C(O)C2)cc1OC 102703397 UWFNKIJQZBHGTC-YCRPNKLZSA-N 470.451 5.379 0 40 JKAB O=C1/C(=C/c2ccccc2)S[C@H]2NC3=C(CCCC3=C3SCCS3)[C@@H](c3ccccc3)N12 102827799 WEFDFJRYWFWPSH-AJRZZEMMSA-N 476.692 6.361 0 40 JKAB COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3N=C3CC(C)(C)CC(O)=C32)cc1OC 102881812 FLAAVFCBWBOASF-NDEPHWFRSA-N 482.580 6.806 0 40 JKAB COc1cc(-c2cc(C(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c3ccccc3n2)cc(OC)c1OC 103012834 JVBCGXWWTSCWOO-NEYJZJCJSA-N 460.574 5.482 0 40 JKAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1OCC 106739939 WPXJBTBSQONJNM-JAIQZWGSSA-N 493.940 5.056 0 40 JKAB O=C(Oc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@@H]3C2=O)c1 138124696 CSIIJKOWRCATDR-HSQYWUDLSA-N 494.374 6.286 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)Cc2cccc(Cl)c2)cc1 166787243 WXIZFOBVPMUNGX-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc(Cl)c1OCC 215227223 DDXDOIVUWQLFGK-FBCYGCLPSA-N 496.368 5.756 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 222706431 MMCFOEDMEMSIQD-JOCHJYFZSA-N 481.489 5.867 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccccc2)cc1Cl 222912753 HQCDUWRDWKSOQE-FQEVSTJZSA-N 497.060 5.600 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 222981683 LENNAYUWZALYRY-RTWAWAEBSA-N 456.409 5.877 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 223088425 OGJCTXZSJMGRRX-SJORKVTESA-N 451.007 5.044 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223089993 AVKWLCCIEDCYQQ-SFHVURJKSA-N 481.489 5.869 0 40 JKAB COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223138694 CHGQUVKSJGOZQJ-HHHXNRCGSA-N 493.047 5.065 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)ccc2C)c1 223182497 NHDHESIFBJVOFQ-FQEVSTJZSA-N 462.615 5.392 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C)c2)cc1 223415002 XDXOFBHTOVTFOV-IZZNHLLZSA-N 454.599 5.362 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 223538284 KVCIDMYURCQHJE-FQEVSTJZSA-N 469.384 5.233 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223663630 QZDITBJASUTKFB-NDEPHWFRSA-N 486.656 5.939 0 40 JKAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223669233 CEVNPZRBOAFPFU-SFTDATJTSA-N 476.385 5.184 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223690068 HWINUBCOLSHMCM-HSZRJFAPSA-N 459.030 5.368 0 40 JKAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 223874693 DWJYPCWQWWBZBK-PKTZIBPZSA-N 482.392 6.531 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1 223883508 SCNONCPRZCENGE-OALUTQOASA-N 459.438 5.149 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223930055 SJGRHCGAMHLJRW-SFHVURJKSA-N 491.459 5.972 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccc(C)cc1 223935234 BBMBPCXVUATDTR-SFHVURJKSA-N 477.468 5.183 0 40 JKAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)cc1 223985756 IAXLZLYBRHYBEY-IZZNHLLZSA-N 483.597 5.016 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1C(=O)N1CCCCC1 224032789 UXPWHXRWZUOJLJ-UHFFFAOYSA-N 464.543 5.022 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)S(C)(=O)=O)c1 224065625 WHEMWEIRABUTLP-XMMPIXPASA-N 484.662 5.193 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccc(Cl)cc1 224162058 WECOWIFSDXBDGP-UHFFFAOYSA-N 485.411 5.852 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224180461 KHPKWGYSOIZTHW-MHZLTWQESA-N 472.629 5.237 0 40 JKAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c1 224184630 WJBBJIIDIOJIMS-PKTZIBPZSA-N 475.957 5.870 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 224201912 KTBNEXDOLUPBBG-XMMPIXPASA-N 491.072 5.887 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 224349006 WRYODMHMZBIFNE-JWQCQUIFSA-N 469.566 5.779 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1CSc1ccc(Cl)cc1 224349553 JPKUAMCXOZFUGS-UHFFFAOYSA-N 486.342 7.565 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(OC)cc1 224451388 FWHZJDSKMLVAOF-HSZRJFAPSA-N 493.431 5.247 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1 224453962 INYPXBBFOHJXEU-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 224595996 QCEQZGYZAKFSNX-PKTZIBPZSA-N 464.953 5.548 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 224643938 ADHUZXGNZXKSGS-QGZVFWFLSA-N 479.473 5.703 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224790056 HXVNRHDMGPFEHC-UHFFFAOYSA-N 479.385 5.075 0 40 JKAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 224841998 FXNKEVHJYMBRJK-UHFFFAOYSA-N 495.711 6.057 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224918502 RYGDWCDGQCQITK-MHZLTWQESA-N 477.048 5.746 0 40 JKAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1 224918634 XUJSXIXESQVWRL-UHFFFAOYSA-N 453.325 6.966 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 225032424 PAHHVMZAOAPMTO-MUUNZHRXSA-N 456.630 6.029 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1 225250625 FVSUTDGVMQCVJO-IAGOWNOFSA-N 497.488 5.567 0 40 JKAB COc1ccc(Cn2c(SCc3nc(-c4cccc(Cl)c4)no3)nc3ccccc3c2=O)cc1 225531553 DRGURJZAOVHCSU-UHFFFAOYSA-N 490.972 5.449 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 225557868 BUOBIOQFSJWQJN-CVDCTZTESA-N 461.071 5.604 0 40 JKAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1 225664003 PBMMRLJTHCJJAT-IZZNHLLZSA-N 489.645 5.008 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1 225690870 FCJGKVQWOCSHEE-RRPNLBNLSA-N 481.625 5.182 0 40 JKAB CC(C)Oc1ccc(NC(=O)C2(C)COC(c3cccc(C(F)(F)F)c3)OC2)c2ccccc12 225920814 VKUPVFZXUCNOCN-UHFFFAOYSA-N 473.491 6.336 0 40 JKAB C[C@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225984512 IORHYBHJQWEYGX-SFHVURJKSA-N 458.075 5.697 0 40 JKAB Clc1cc(Cl)c2oc(-c3ccc(-c4nc5cc(Cl)cc(Cl)c5o4)cc3)nc2c1 226237204 NIIYFFFYGCRXQT-UHFFFAOYSA-N 450.108 7.917 0 40 JKAB Cc1ccc([C@H](c2nnnn2C2CCCC2)N(Cc2ccc(Cl)cc2)C[C@H]2CCCO2)cc1 245227896 XUUFZDDQSYAABY-JWQCQUIFSA-N 466.029 5.521 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)c(C)c2nc1O)C[C@H]1CCCO1 253500458 PDQMPBGPOXUIFA-RPWUZVMVSA-N 478.641 5.181 0 40 JKAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1 253500461 PGUFOLGINAZJMZ-ILBGXUMGSA-N 478.641 5.181 0 40 JKAB CC(C)Oc1ccccc1NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)cc2)N1 257218666 DEANATLEJJOSIW-OPHFCASCSA-N 481.040 5.904 0 40 JKAB CN1C(=O)CCCC[C@]12CN(Cc1cccc(OCc3ccccn3)c1)C[C@H]2c1ccccc1 257261513 LHRQSCMQBRIBML-LMSSTIIKSA-N 455.602 5.031 0 40 JKAB Cc1ncsc1-c1ccc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)cn1 257264173 LTFFOCMYOMWESD-IBGZPJMESA-N 462.550 5.251 0 40 JKAB CC[C@H](NC(=O)[C@H](CC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(OC)c(C)c1 260805444 DBOJQGJRXIFZPU-OALUTQOASA-N 487.449 5.123 0 40 JKAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 408554902 DXGBIZIOQHKZTE-UHFFFAOYSA-N 488.993 5.228 0 40 JKAB CCOc1cc(CNc2ccc(Br)c(Cl)c2)cc(Cl)c1OCc1ccc(C)cc1 408557520 OJHZTCNGPXCHNY-UHFFFAOYSA-N 495.244 7.654 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)C2)cc1C 408561853 WCMPSTMSJQQRFS-NRFANRHFSA-N 494.613 5.225 0 40 JKAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3C)c2)cc1 408585394 GGXQUJYOFUMJJA-UHFFFAOYSA-N 496.585 5.014 0 40 JKAB Fc1ccc(NCc2cc(Br)ccc2OCc2cccc3ccccc23)cc1Cl 408603995 COHUIOFUTFSBCZ-UHFFFAOYSA-N 470.769 7.586 0 40 JKAB Cc1cc(S(=O)(=O)Nc2cccc(Br)c2)ccc1NC(=O)c1ccc(Cl)cc1 408605513 KMXRYVMXVHIWSU-UHFFFAOYSA-N 479.783 5.464 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)sc2c1CCC2 408619268 LKXIZXCLGOWKJX-UHFFFAOYSA-N 498.626 5.002 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccccc3)cc2)c1 408672375 WFFIQWOYZDZITF-UHFFFAOYSA-N 488.584 6.201 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C)c3C)c(C)c2)cc1C 408674569 ARXADMUDONZGNY-UHFFFAOYSA-N 452.576 5.047 0 40 JKAB COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 408679582 OBZYVPDTFPDDIC-SFHVURJKSA-N 476.554 5.055 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccccc5C)cc4)c3)C(=O)[C@H]2C1 408689366 YRCUMOVUXZAYEI-DQEYMECFSA-N 466.537 5.885 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1c1ccccc1 408819454 SGVHOLRFIZMHPK-BKUYFWCQSA-N 484.346 6.408 0 40 JKAB O=C1S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C(=O)N1c1ccccc1 408903096 ULRFOKIYFZRPBP-PCLIKHOPSA-N 455.510 6.799 0 40 JKAB N=C1S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1c1ccc2c(c1)OCO2 408981049 YMZYOVKVVBHNBW-VOZMJUITSA-N 459.310 6.038 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCc2c(C)cc(C)cc2C)=N[C@H]1c1ccccc1 408990132 MSLXBJLYAJQVFC-SANMLTNESA-N 470.638 6.520 0 40 JKAB CC1=C(C(N)=O)[C@@H](c2cccc(Cl)c2Cl)NC(SCc2ccc(Br)cc2)=N1 408991576 QNBMOEYUFUIIFY-QGZVFWFLSA-N 485.234 5.449 0 40 JKAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21 409135994 VNBCRIAKTHJCLI-JAIQZWGSSA-N 454.935 5.094 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3c(CC)cccc23)C1=O 409140525 FGBACAKQAIUUKM-NHDPSOOVSA-N 473.425 7.005 0 40 JKAB Cc1cccc(CSCCNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 409167012 HWRXLPXMJUEYII-NDEPHWFRSA-N 490.694 5.475 0 40 JKAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)c1 409172852 GBTVCPWXLIKVGK-OEAKJJBVSA-N 494.410 6.573 0 40 JKAB O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccc(Cl)c(Cl)c1 409179220 PYBRNZAEDALAMP-UHFFFAOYSA-N 469.286 6.583 0 40 JKAB Cc1ccc(OCc2ccc(C(=O)O[C@H](C(=O)c3ccc(Cl)cc3)c3ccccc3)cc2)cc1 409179654 SHCKRZYNJVOKNK-NDEPHWFRSA-N 470.952 7.008 0 40 JKAB COC(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)c1 409182701 NXIFJTLKGPOEGC-BFZJJYPJSA-N 466.581 6.330 0 40 JKAB CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)OCC(C)C)C3=O)o2)ccc1Cl 409211473 JKVOWXBTGLJPJQ-VXLYETTFSA-N 491.949 5.012 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1cccc2ccccc12 409235419 PPJLGKCCNNKRIO-MFKUBSTISA-N 498.966 6.174 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(C)cc4)cc3)C2=O)cc1 409241152 RPESQUXFWPITSK-HAHDFKILSA-N 474.607 6.130 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(C(C)C)cc4)C3=O)o2)cc1 409348623 NVFGTQIQZBTBKU-HMAPJEAMSA-N 492.622 6.538 0 40 JKAB Cc1c(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)cnn1-c1ccc(Cl)cc1 585091807 RNNGBZOBZWHQSO-UHFFFAOYSA-N 459.933 5.375 0 40 JKAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3ccc(OCCN(C(C)C)C(C)C)cc3)CC2)c1 585271492 IBSMNUZQJHROEQ-UHFFFAOYSA-N 489.100 5.552 0 40 JKAB COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)CC1 585280291 MGASPBVLLKFQRN-UHFFFAOYSA-N 498.067 5.799 0 40 JKAB Cc1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4cccnc4)C3)CC2)c1 643570648 MTFOOLOTUJEMJM-UHFFFAOYSA-N 497.683 5.920 0 40 JKAB COCCN1CCCCCN(C(=O)c2cccc(C)c2C)[C@@H](CC(C)C)COc2ccccc2C1=O 643584939 XKJRCBRHYIQECG-VWLOTQADSA-N 494.676 5.512 0 40 JKAB C/C(=C\CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@@]45OC[C@]3(C(=O)C[C@]12C)[C@@H]4CC[C@H](O)[C@@H]5C)C(=O)O 1565750573 BGEBMNJNYRCNCU-SADMOPTBSA-N 472.666 5.401 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3cccc(C)c3)cc2c1 884838 RATHCEDOYWPDRJ-UHFFFAOYSA-N 458.587 5.029 0 40 JKAB O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1cccc(Cl)c1 1780019 UHYMYUIEBGOVLG-UHFFFAOYSA-N 471.690 6.220 0 40 JKAB C[C@H]1CCc2c(sc3ncnc(S[C@@H](C)C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c23)C1 1789784 LFWOXIXFYCMEEO-QWRGUYRKSA-N 485.984 6.608 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccccc2C)S1 1833664 NOIYYGPRHYYNIN-HSZRJFAPSA-N 453.589 5.110 0 40 JKAB CC(C)Oc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)c2)cc1 1954039 HQQHQHMGYBUJPH-UHFFFAOYSA-N 481.980 5.290 0 40 JKAB Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)NCc2ccccc2)cc1 2054213 JKKSMFAYKMBVRT-KOEQRZSOSA-N 470.956 5.996 0 40 JKAB O=C(N[C@H](Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1cccc2ccccc12 2054663 HJPQYMMQLCGFTH-SFHVURJKSA-N 472.597 6.141 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(=O)c2cc(Cl)c(C)cc2o1 2206634 ZRTXONLYAFPHOS-UHFFFAOYSA-N 467.930 5.912 0 40 JKAB O=c1c2c3c(sc2n(Cc2ccccc2Cl)c(=O)n1-c1cccc(Cl)c1)CCCC3 2220590 HLZCKRFVEHQDIY-UHFFFAOYSA-N 457.382 5.448 0 40 JKAB CC(C)O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(C(C)C)cc1 2264923 CCZKKSZWRZUCRV-QVWWMRLHSA-N 450.563 7.015 0 40 JKAB CCOC(=O)c1ccc(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 2270556 NJFSVJVXLKJLHG-HHHXNRCGSA-N 487.492 7.325 0 40 JKAB COc1cccc(NC(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccccc5)cn24)CCCC3)c1 2353446 IEBNZZLIPWRPBI-UHFFFAOYSA-N 496.010 7.325 0 40 JKAB CC(C)CO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(Cl)cc1 2403467 MDQWZOGBIBFWTL-FKAPRUDGSA-N 456.954 6.793 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2cccc(C)c2)cc1 2453324 ACQIIGPCYIIGJL-UHFFFAOYSA-N 480.540 5.650 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(Br)c(Br)s1 2654287 RKJABYNBVWWZQH-UHFFFAOYSA-N 463.500 6.198 0 40 JKAB Cc1ccc(CN2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)cc1 2705012 WZQXBQQJNPGLHO-QFIPXVFZSA-N 476.326 5.315 0 40 JKAB O=C([C@@H]1CCCN(Cc2cccc(Br)c2)C1)N1CCC(Cc2ccccc2)CC1 2734917 PPWMVZLWOMZRIF-HSZRJFAPSA-N 455.440 5.142 0 40 JKAB O=C(Oc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(Cl)cc1Cl 2750197 FUVMFYIRTZPTIN-UHFFFAOYSA-N 456.108 6.739 0 40 JKAB O=C(Nc1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O)Sc1cccc(C(F)(F)F)c1 3041336 ZZKAZTPBAYHKCB-UHFFFAOYSA-N 473.303 6.546 0 40 JKAB Cc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2cc(C)ccc2C)c(C)c1 3222043 ZQDRNBCMEZJWDP-UHFFFAOYSA-N 490.547 5.773 0 40 JKAB O=c1c2c3n(c(SCc4ccc(Cl)cc4Cl)nc-2nn1-c1ccccc1)CCCCC3 3262575 SSANBMNHFLWQJZ-UHFFFAOYSA-N 471.413 5.859 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2ccccc2c1=O 3272429 QSNZYASCZUZYER-UHFFFAOYSA-N 481.980 6.032 0 40 JKAB Cn1c(-c2ccccc2)c(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c2ccccc21 3307333 SRBXIIRUXLHUPX-UHFFFAOYSA-N 452.535 5.390 0 40 JKAB Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2F)c1 3328098 PPRFQLZGIUPGJP-UHFFFAOYSA-N 495.967 5.033 0 40 JKAB CC(C)c1ccc(N(C(=O)CC(c2ccccc2)c2ccccc2)c2nc3ccccc3s2)cc1 3441323 VGNCEYIXPZSXDH-UHFFFAOYSA-N 476.645 8.307 0 40 JKAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCc3csc(-c4ccccc4)n3)nnc12 3456688 ALGNKPLQTXGICW-UHFFFAOYSA-N 481.606 5.758 0 40 JKAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cc(C)ccc3C)cc12 3635673 NTVWMJTTZRSPKO-UHFFFAOYSA-N 497.613 5.837 0 40 JKAB CCCCOc1ccc(OCC(=O)N(CCN(CC)CC)c2cc(OCC)ccc2OCC)cc1 4216050 OBQUKWIVMOIRGG-UHFFFAOYSA-N 486.653 5.417 0 40 JKAB in-man CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1OC 6078170 SJDKQIQWCQSQGI-UHFFFAOYSA-N 480.678 5.084 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nnc(CNc2ccc(C)cc2)n1-c1ccccc1 6135402 QFZYCQZMFJBOBT-UHFFFAOYSA-N 485.657 6.043 0 40 JKAB Cc1nc2ccc(S(=O)(=O)Nc3cc(-c4nc5cccnc5s4)ccc3C)cc2s1 8683762 SEWNSLMALNPYCK-UHFFFAOYSA-N 452.586 5.386 0 40 JKAB CC(C)N(C(=O)Cn1c([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21)c1ccccc1 8755071 FTLWWWIPKNXMTO-HXUWFJFHSA-N 487.003 5.652 0 40 JKAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(OC)cc3)CC2=O)cc1 8828246 YWOVHPCCHAXLQA-NRFANRHFSA-N 455.558 5.207 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)cc3O)nc2c1 8835141 VOMWCWQKJNPNTQ-UHFFFAOYSA-N 489.597 5.924 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)ccc3O)nc2c1 8835206 XWVDLXZQMMIXGY-UHFFFAOYSA-N 481.961 5.552 0 40 JKAB O=C(Nc1c(C(=O)Nc2cccc(Cl)c2)oc2ccccc12)c1cc(-c2ccccc2O)[nH]n1 8845456 WIHCPYQHOJNOCS-UHFFFAOYSA-N 472.888 5.687 0 40 JKAB Cc1cc(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c(C)c1 8923658 SVRHXGSIQMJJCJ-AREMUKBSSA-N 468.380 5.926 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 9047006 LOENWRDSWPBKRE-UHFFFAOYSA-N 495.004 5.726 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1OC 9064958 MDFDOMVOPQPHDQ-UHFFFAOYSA-N 463.584 5.416 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 9087389 OMJYEGJGIVBIPP-NVXWUHKLSA-N 489.712 6.756 0 40 JKAB COc1ccc(-c2nc3c(c(SCc4ccccc4F)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116478 YAKYNZZLLBRJKB-UHFFFAOYSA-N 475.545 5.476 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(C(C)=O)c1 9327758 IURZGNYMEAENIW-UHFFFAOYSA-N 474.586 5.272 0 40 JKAB CCCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1cc(OCC)c(OCC)c(OCC)c1 9354169 BIAZPMSXEGFYLW-UHFFFAOYSA-N 496.604 5.175 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c(C)c1 9378825 OKDRGUIKPPOELS-UHFFFAOYSA-N 499.640 5.014 0 40 JKAB Cc1ccc(NC(=O)CSc2ncnc3c2sc2nc(CC(C)C)c4c(c23)CCC4)cc1 9427814 DBEAJDHXBAOREU-UHFFFAOYSA-N 462.644 5.966 0 40 JKAB C[C@H](Sc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)C(=O)N1CCCC1 9442784 OCCBLBAABWTBEA-KRWDZBQOSA-N 461.612 5.217 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 9445206 QEHORFYKCDTIBX-UHFFFAOYSA-N 479.627 5.655 0 40 JKAB CCOC(=O)c1c(C)n(C)c2ccc(OC[C@H](O)Cn3c(Cc4ccccc4)nc4ccccc43)cc12 9546462 CLMCUAFGCANELJ-JOCHJYFZSA-N 497.595 5.044 0 40 JKAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1 9562389 GBURUAAOWVGIAJ-QFIPXVFZSA-N 499.080 5.697 0 40 JKAB CCOc1cc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)ccc1OCC(=O)N1CCCCC1 9592087 BWYIQSWXTODVRK-NRFANRHFSA-N 493.629 5.064 0 40 JKAB Cn1c(-c2ccc(Cl)cc2Cl)c([C@H]2c3ccccc3C(=O)N2Cc2ccco2)c2ccccc21 9668911 KKDBBSJAHJIRPI-HHHXNRCGSA-N 487.386 7.491 0 40 JKAB COc1ccccc1[C@H]1c2c(-c3ccc(Br)cc3)n[nH]c2C(=O)N1c1ccc(C)cc1 9679165 VOYINJPYDBKWEH-DEOSSOPVSA-N 474.358 5.906 0 40 JKAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCC(c2nc3ccccc3s2)CC1 9712229 MKJGWSBCWRAYAT-UHFFFAOYSA-N 495.601 5.256 0 40 JKAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2cccs2)N3)C1 9781241 CIQCHBQMFZXTHL-NFYPIIHDSA-N 452.546 5.646 0 40 JKAB C[C@H](Sc1nnc(C2CCCCC2)o1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9867124 QSQRTOMNNXYDIC-YWZLYKJASA-N 485.009 6.222 0 40 JKAB CC(C)CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)c3cccc(Cl)c3)nnc12 10058374 OKPJTSYYWQWJFK-OAHLLOKOSA-N 454.983 5.107 0 40 JKAB CC(=O)c1cccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)c1 10325297 HWDIKZCUEKQLHU-UHFFFAOYSA-N 491.396 5.415 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)S(C)(=O)=O)c1 10366368 YQCMUNAJPZCMMB-UHFFFAOYSA-N 462.493 5.232 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 10444165 YFTWOZZZAPKFNT-SANMLTNESA-N 474.582 5.198 0 40 JKAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cccc(C(F)(F)F)c1 11119093 CHXXLGYGLSFKLO-UHFFFAOYSA-N 460.477 5.082 0 40 JKAB CCc1ccc(-c2noc(CSc3nnc([C@@H](C)N4CCCCC4)n3-c3ccccc3)n2)cc1 11216413 GRMIAPWNCPVUPI-LJQANCHMSA-N 474.634 5.719 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 12193204 KLUWSKVVTVHYGT-UFHPHHKVSA-N 458.558 6.125 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)cc1 12311678 CEMJGRMNHYVSDG-NQIIRXRSSA-N 469.360 5.540 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccc(Cl)cc2)cc1 12464885 FNYMECSNMKSOEQ-CALCHBBNSA-N 471.026 5.478 0 40 JKAB O=C(/C=C/c1cc(F)cc2c1OCOC2)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 12556687 FDOWBSNJKFNOAR-WCYCAPIHSA-N 497.448 5.506 0 40 JKAB O=C(Nc1ccccc1)Nc1nc(-c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cs1 12590537 KUNZPNAYEAARHT-UHFFFAOYSA-N 484.990 5.908 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 12600098 HOSPZAQWTFQBQX-QIJUGHKUSA-N 450.608 5.425 0 40 JKAB CCNc1cc(Oc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)ccc1C 12636356 VHZJLHUNIKPZEA-UHFFFAOYSA-N 460.603 5.723 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)c3cccc(Cl)c3)cc12 12644528 LQEPCKQEWPRMEN-UHFFFAOYSA-N 465.380 6.294 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)cc1 12689686 XBHJMAYENLIJDX-UHFFFAOYSA-N 485.540 5.313 0 40 JKAB O=C(CN1CCc2sccc2[C@H]1c1ccccc1)Nc1c(Cl)cccc1C(F)(F)F 12929839 ZSMOPNGFTXOMEZ-OAQYLSRUSA-N 450.913 6.007 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(CCC2=CCCCC2)C(=O)c2ccco2)c1 13025802 NWOLPMSEXYNKBT-RUZDIDTESA-N 450.579 5.421 0 40 JKAB COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(C)c(C)c3)CCC(=O)N2c2ccc(C)cc2)cc1OC 13042403 XTKZKGAVMNWHLG-YWEHKCAJSA-N 472.585 5.752 0 40 JKAB Cc1cc(C)c(NC(=O)CN(C)Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)c(C)c1 13071576 RRZWKRCVAUYORC-UHFFFAOYSA-N 489.620 5.663 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13498496 WXAKYLNYSPPWBI-RUZDIDTESA-N 472.637 5.368 0 40 JKAB Cc1ccc(CN(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 13502295 HRKBOICOEGNJLI-SANMLTNESA-N 459.565 5.362 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(F)cc2)cc1 13502364 RUZBCBBUICBTAJ-AREMUKBSSA-N 475.564 5.456 0 40 JKAB Cc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 13676711 CCIIZOZPEZUSHX-FQEVSTJZSA-N 499.076 6.019 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C(=O)c3ccc(C(C)(C)C)cc3)c3ccc(C)c(C)c3)cc2c1 13689302 YLFLKIURYADQFO-UHFFFAOYSA-N 452.598 6.598 0 40 JKAB COc1ccc(-c2nc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)c(-c3ccccc3)[nH]2)cc1OC 13799893 YQINUAIIMAXFFT-UHFFFAOYSA-N 478.523 6.798 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccc(Cl)c(Cl)c2)cc1 14153513 MRQARUGMRDLYAN-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)c(C)c1 14155465 AYWYOFONRUACMF-UHFFFAOYSA-N 491.012 6.677 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)c1 14269183 YVQSDYUZDMZSRI-UHFFFAOYSA-N 458.539 5.294 0 40 JKAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)Nc1cc(F)ccc1F 15783763 ZIYUCRYJEPKUTB-YADHBBJMSA-N 490.535 5.447 0 40 JKAB Cc1oc2cc3oc(=O)c(CC(=O)N4CC[C@]5(O)CCCC[C@@H]5[C@@H]4c4ccccc4)c(C)c3cc2c1C 15954196 WMNMVTJBERCIRD-JEVIFJNESA-N 499.607 5.902 0 40 JKAB biogenic CCc1ccc(OCC(=O)Nc2ccc3nc(NC(=O)COc4ccc(CC)cc4)sc3c2)cc1 16162017 RLJDSUPJSDCFMF-UHFFFAOYSA-N 489.597 5.456 0 40 JKAB O=C(CCC(=O)N1c2ccccc2Sc2ccccc21)N1c2ccccc2Sc2ccccc21 16524888 HUUCIUOQQDTRTN-UHFFFAOYSA-N 480.614 7.426 0 40 JKAB Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(OCc3ccccc3)cc2)nc1 16737299 YUBBGCGNKJRSKO-MHZLTWQESA-N 474.516 5.825 0 40 JKAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4ccc(C)cc4C)ncnc32)cc1 16757530 QSBKDFQVVZETLQ-UHFFFAOYSA-N 465.622 7.395 0 40 JKAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1c(F)cccc1Cl 17149681 WOHHYEPLZFHBJQ-UHFFFAOYSA-N 462.905 5.012 0 40 JKAB CSc1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 19856858 RWDLESWFHKQYOY-UHFFFAOYSA-N 454.617 5.168 0 40 JKAB CCn1c(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)nnc1-c1cc(OC)cc(OC)c1 19928903 SEUYUNNAQLOOIO-UHFFFAOYSA-N 492.388 5.631 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)Cc2cccc(C)c2)cc1 20012658 WZLBSTRXOSJGMM-UHFFFAOYSA-N 494.510 5.291 0 40 JKAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 22371458 IKMUGLDWRXAWFN-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc(-c2nc3ccccc3o2)c1O 22569159 RJJDZWBZNOTJEZ-UHFFFAOYSA-N 461.543 5.423 0 40 JKAB CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 22705139 SRPLHZJVKZHKSS-SAAWKEMMSA-N 469.006 6.654 0 40 JKAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCc1cc(=O)c2cc(C)ccc2[nH]1 33064333 ZFNKIJOEQCKQMD-UHFFFAOYSA-N 454.983 5.281 0 40 JKAB CSc1ccc(-c2noc(-c3nnn(Cc4nc(-c5ccc(C)cc5)oc4C)c3C)n2)cc1 33170793 JYIFNIXIDHQZJH-UHFFFAOYSA-N 458.547 5.346 0 40 JKAB COc1ccc([C@@H]2[C@@H](C(=O)NCCC(C)C)c3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1 33850733 ZXWOANOGUOUISC-RRPNLBNLSA-N 486.568 5.072 0 40 JKAB COc1ccc(Cl)cc1-n1c(C)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1C 35103794 LZCRISUKZAQOAZ-OCSSWDANSA-N 482.971 6.015 0 40 JKAB C/C(=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O 35458152 VOYZLKWKVLYJHD-UZEUFRBSSA-N 454.695 7.608 0 40 JKAB biogenic,in-vitro Oc1ccc(Br)cc1-c1nc2cnccn2c1Nc1ccc(Br)cc1 35622712 MBYLPRZJVACXNX-UHFFFAOYSA-N 460.129 5.371 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)F)nnc2-c2ccccc2O)c(C)c1 38187961 SMLYIWMTVNECOM-UHFFFAOYSA-N 480.540 5.925 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c(C)c1 38754368 YYRJKLOFBDTTHH-PPHZAIPVSA-N 479.045 6.222 0 40 JKAB FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c(NCCc4cccs4)ncnc32)c1 41098027 VECQCQCYLWGNEX-UHFFFAOYSA-N 464.516 6.822 0 40 JKAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1 57316868 IEVHLKMNBVLDRW-FYWRMAATSA-N 492.019 5.947 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 57487004 SCZUDICNMWLVAB-MRXNPFEDSA-N 470.451 5.290 0 40 JKAB O=C(Nc1cccc(COCC2CC2)c1)c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1 60104637 JQKYWWXQXSGHES-UHFFFAOYSA-N 455.480 5.947 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)c(Cl)c1 67217640 KYRRWVOCTKKFAU-UHFFFAOYSA-N 477.945 5.418 0 40 JKAB O=c1c2ccccc2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccc2c(c1)OCO2 67259417 NVWVALGWOYORLR-UHFFFAOYSA-N 470.472 5.485 0 40 JKAB CC(C)(C)OC(=O)N[C@@H]1CCc2nc(-c3ccncc3)nc(Nc3cccc(C(F)(F)F)c3)c2C1 72341338 PYZSAQOFJRQSJH-GOSISDBHSA-N 485.510 5.683 0 40 JKAB CC(C)[C@@H](NCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)c1ccc(C2CCCCC2)cc1 84456270 YARKIBQPHNEDBU-RUZDIDTESA-N 477.070 5.717 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1OC 101132984 BIKJDPZMJZZOFU-DNOBIOAJSA-N 458.514 5.867 0 40 JKAB CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101142325 TWAUFHMPHXIOKH-PFBJBMPXSA-N 486.568 5.234 0 40 JKAB CCCC[C@H](CC)CN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104225516 FCDZNXSGMJHPLS-MEACBARESA-N 482.062 5.650 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@@H]12)c1c(OC)ccc(OC)c13 105367637 RBBZVTLSFMUCIE-NJIXIGDRSA-N 452.635 6.421 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 108990107 PDWHIZVANJQCBJ-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1Cc1ccc(Cl)cc1 214149295 ZNEDMCHSTAYZLC-LPYMAVHISA-N 453.922 6.295 0 40 JKAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)cc1 214167038 UTSNVEVEGSWSCP-HYARGMPZSA-N 479.941 5.804 0 40 JKAB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2cccc(C)c2)C1=O 214560554 UXLANPWXCRDGGN-MZJWZYIUSA-N 487.665 7.098 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1cccc2ccccc12 214580289 SBPRNEKQOJUQNY-OGLMXYFKSA-N 495.600 6.972 0 40 JKAB O=C1S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C(=O)N1Cc1c(Cl)cccc1Cl 214794131 GRDJDNQCXOEIIV-VXLYETTFSA-N 498.309 7.509 0 40 JKAB Cc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222775202 IDZMBQKTYDWHQX-MUUNZHRXSA-N 474.620 5.479 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223288758 HCFXSIZYJALXBT-HFZDXXHNSA-N 463.021 5.437 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 223331017 YMAPVZBRDKDVDQ-HXUWFJFHSA-N 453.435 5.337 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)c(C)c2)cc1 223434632 RAAYEYYRAMUFQF-RRPNLBNLSA-N 468.626 5.670 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223498775 BPNRQOSEOJGYHS-OAQYLSRUSA-N 452.639 5.259 0 40 JKAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)cc1 223887453 NUHMCYVDGBOTMY-DQEYMECFSA-N 496.665 5.725 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223920762 OUCMJCORQNYSKN-SFHVURJKSA-N 489.454 5.069 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 224018971 RISLZMWBIYPHON-HHHXNRCGSA-N 474.670 5.395 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 224142315 MBNBJPKMLFOBMD-QHCPKHFHSA-N 487.438 5.003 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 224209610 UAUHWFVQZAGDKM-QGZVFWFLSA-N 467.462 5.416 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Br)c2)cc1 224211492 QFOCOMOXGYDQKE-ZEQRLZLVSA-N 489.442 6.120 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1ccc(-c2ccccc2)cc1 224217250 DCIOYKCWNHVJAV-UHFFFAOYSA-N 478.375 7.500 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 224346633 ZTEPATKBRIDBOZ-WDYNHAJCSA-N 474.633 6.765 0 40 JKAB Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224412759 XHKFTHSCULBYPH-QGZVFWFLSA-N 499.866 5.832 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 224427367 UJCFAHWSJVCSGL-JOCHJYFZSA-N 465.421 5.439 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)ccc1C 224605901 BOSCZVIDYQIMIS-NDEPHWFRSA-N 472.629 5.021 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224738946 SYOWOTDFVCMDDJ-MHZLTWQESA-N 490.669 5.093 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224760643 WOEMNIRRLBYWPQ-HXUWFJFHSA-N 473.082 5.748 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224823351 MIIZTLOSGZKEFT-UHFFFAOYSA-N 487.021 5.429 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224843267 LIGHCPUXPGENFM-NDEPHWFRSA-N 470.613 5.073 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224874331 YXAFIYBHPWSXNH-GOSISDBHSA-N 477.432 5.547 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 224913940 BIPVDBFONUWQAD-GOSISDBHSA-N 481.489 5.787 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224925935 SQYOWTVWVFCRMY-LJQANCHMSA-N 489.487 6.355 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224985571 CBJKTUKICMYKGU-NDEPHWFRSA-N 488.603 5.212 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccccc3)o2)N1CCCNc1ccccc1 225054337 XBWNEGJIDZNOBH-CLJLJLNGSA-N 486.666 6.301 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCCC2)cc1)C1(c2ccccc2Cl)CCCC1 225526810 KXEYDBKADPNAHA-UHFFFAOYSA-N 455.042 6.435 0 40 JKAB O=C(C1CCN(Cc2ccc(Cl)cc2F)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 225584896 ZTJXOJUHUPUXKV-UHFFFAOYSA-N 483.937 5.059 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 225659295 JEIIHVVZXGDTIX-CYFREDJKSA-N 450.554 5.080 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(OC)cc1 225723965 AMAIFQXALDAAAB-OPAMFIHVSA-N 481.420 5.103 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(C)c(C)c2)Cc2c(F)cccc2Cl)cc1 226024636 FNNAJCZQZXGYBQ-UHFFFAOYSA-N 489.012 5.258 0 40 JKAB O=C(COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12)Nc1ccc(Cl)cc1 245225670 BWWBGYHILIMMNK-ZWAUILIDSA-N 499.057 5.760 0 40 JKAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257223647 DYIFONVJDROLCL-GOSISDBHSA-N 462.550 5.251 0 40 JKAB COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257229522 FYKJKINELMOSTN-IBGZPJMESA-N 454.954 5.021 0 40 JKAB O=C(c1ccccc1Cn1cccn1)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257294205 QTAVDBXHOLETSL-HSZRJFAPSA-N 479.506 5.708 0 40 JKAB O=C(O)CN(Cc1ccc(Br)cc1F)C(=O)c1cccc(OCc2cccc(F)c2)c1 257341531 ZKSZASSXWCNJCW-UHFFFAOYSA-N 490.300 5.033 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c2ccc(Cl)cc2C)cc1 260924536 IHZMLIWQXGWWPR-JOCHJYFZSA-N 499.076 5.955 0 40 JKAB CC1(C)O[C@@H]2O[C@H]([C@H](COCc3ccccc3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O1 271778019 RNPMTPOOMRPILB-YFXPIYGVSA-N 490.596 5.250 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)c1 408527317 DFGNTPPJHLDEEW-HMAPJEAMSA-N 494.657 6.279 0 40 JKAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 408544712 IXNWNNXUBYOXRT-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1NC(=O)c1cccc(Cl)c1 408558763 SYIXQFDKEPIGQW-UHFFFAOYSA-N 480.973 5.945 0 40 JKAB CCCOc1ccc(Br)cc1C(=O)OCC(=O)c1ccc(Br)cc1 408585818 JAOWUONMNQOPQZ-UHFFFAOYSA-N 456.130 5.040 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1cc(Cl)cc(Cl)c1 408596473 WGCLRRVXWOQQHZ-UHFFFAOYSA-N 485.776 5.465 0 40 JKAB Fc1cccc(COc2ccc(CNc3ccc(Cl)cc3Cl)cc2Br)c1 408606508 IHBXNGWNAJWJLH-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)ccc1OCc1ccc(Cl)cc1Cl 408632172 OJYVKLJKGXBSEM-GRSHGNNSSA-N 495.384 6.134 0 40 JKAB CCCc1nc(S/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)O)n[nH]1 408633112 VYOKWEZUIDZCKO-PDGQHHTCSA-N 459.955 5.216 0 40 JKAB Cc1ccc(Sc2ccc(/C=C(\Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)O)o2)cc1 408634113 PEXKYOKJLGSMND-PDGQHHTCSA-N 469.975 6.396 0 40 JKAB Cc1c(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)ccc(Br)c1Cl 408639870 GLPXDSDEOVUFTM-NSHDSACASA-N 486.591 5.165 0 40 JKAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccc(C)c(C)c4)CC3=O)cc2)cc1 408655034 RCORWOYAJHZCEZ-JOCHJYFZSA-N 457.526 5.183 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408678349 FYUBOULMYUXSJX-NRFANRHFSA-N 493.412 5.899 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1C(=O)N1CCCCC1 408693196 KFCNUMNITHTMDX-UHFFFAOYSA-N 482.627 5.273 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3)nc2-c2ccc(Br)cc2)cc1 408698625 OVRDLRYGPLMMQA-UHFFFAOYSA-N 483.753 5.611 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(C)c(Cl)c3)nc2-c2ccc(Br)cc2)cc1 408699086 RJPTURDXFIXSJG-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB O=C(Cc1ccccc1)Oc1ccc(Br)cc1/C=C1/N=C(Cc2ccccc2)OC1=O 408838490 FSNCNBGWAUPJGU-LTGZKZEYSA-N 476.326 5.136 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 408846987 SCGKHXTUJZDVMZ-DEDYPNTBSA-N 482.319 5.956 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O)Nc1ccc(F)cc1 408884794 ZRHBCOSYHPCUIQ-GRSHGNNSSA-N 491.327 6.068 0 40 JKAB COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 408902752 QZGHFVHPDYXFQS-KGENOOAVSA-N 494.956 5.607 0 40 JKAB O=C1OC(c2sc3cc(Cl)cc(Cl)c3c2Cl)=N/C1=C/c1cccc2ccccc12 408970250 DNAXKXUNPCXCHS-LZYBPNLTSA-N 458.753 7.359 0 40 JKAB Cc1cccc(C2=N/C(=C/c3ccc(OC(=O)c4ccc(Cl)cc4Cl)cc3)C(=O)O2)c1 408988941 SFHWLXHMGXBTKB-CIAFOILYSA-N 452.293 5.866 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1 409006782 LTTXYAGHDBCIFD-CYBMUJFWSA-N 466.390 6.371 0 40 JKAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(F)cc4)c(OCC)c3)C(=O)O2)cc1 409009013 QOUHKQYPDDIOQU-JCMHNJIXSA-N 475.472 5.187 0 40 JKAB CCOC(=O)c1cnc2c(-c3ccccc3)c(-c3cccc(Br)c3)nn2c1-c1ccccc1 409066494 LILQFJZFGRFOPR-UHFFFAOYSA-N 498.380 6.670 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)cc1OC 409117243 LEHDFGZANDCGLN-PCEAAKNOSA-N 454.570 6.253 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)c(OC)c1 409121824 WSRKNIZYPHKTKZ-PCEAAKNOSA-N 454.570 6.253 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)CC1 409175741 BNPNYKOOZUDQGR-USFIDADJSA-N 458.602 5.398 0 40 JKAB O=C(CSc1ccc(Br)cc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409180334 QWIXMDBCESIVGK-UHFFFAOYSA-N 456.449 6.648 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 409181122 WYSNBDKWUZBQKS-HNNXBMFYSA-N 495.453 6.222 0 40 JKAB CCOc1cc(CNc2cccc(C)c2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409249597 JYNZYOAKRDVYCA-UHFFFAOYSA-N 483.406 6.094 0 40 JKAB CC[C@H](C)n1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c2ccccc21 409370532 SKBKFEHXOZCRJP-SMNNTEATSA-N 473.598 5.234 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Cl)ccc1OCc1c(F)cccc1Cl 409376879 DSKJAKUUFFBOBU-NRFANRHFSA-N 493.387 6.479 0 40 JKAB CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)O)CCc4ccccc4)ccc3O2)cc1 585266472 CZGPFVXKWVEINT-JGCGQSQUSA-N 499.651 6.080 0 40 JKAB COc1ccc(-c2nn(C)c(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)c2C)cc1 643551857 LPELTZIICGYZQN-UHFFFAOYSA-N 495.501 6.530 0 40 JKAB CCCN1CCCCN(C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562431 SXWFXQDXWBBPAA-IAPPQJPRSA-N 490.688 6.463 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)Cn1ccc2ccccc21 643581803 ARXQMJJRFFNQAT-SANMLTNESA-N 467.613 6.089 0 40 JKAB O=C(Cc1ccccc1Cl)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643582191 VEYZFOKCFBHJII-MHZLTWQESA-N 497.038 6.527 0 40 JKAB CCc1cccc2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc(-c3ccc(F)cc3)nc12 648801 XVGISNLNQCFKPS-UHFFFAOYSA-N 459.546 5.932 0 40 JKAB O=C(c1ccccc1)N1CCCC[C@@H](Sc2ncnc3sc(-c4ccccc4)cc23)C1=O 710395 MWZFEHXDGRKTNG-HXUWFJFHSA-N 459.596 5.672 0 40 JKAB O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N(Cc1ccccc1)Cc1ccccc1 827022 AVMIUGCMFWMIQH-UHFFFAOYSA-N 492.526 6.319 0 40 JKAB O=C(c1cccc(Cl)c1)N(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 1339763 JOZQTUAJIVIYSP-UHFFFAOYSA-N 463.990 5.359 0 40 JKAB CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCN(c2cc(C)ccc2C)CC1 1341157 DJPGFJUOCQJFRD-UHFFFAOYSA-N 485.632 5.228 0 40 JKAB CC(=O)c1cc2c(cc1N(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)OCO2 1341541 CUQJIPMAPNYTOG-AREMUKBSSA-N 488.540 5.048 0 40 JKAB Cc1cccc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NCc2ccco2)c2ccccc2)c1 1365021 KUDQIJUBZMEXNE-HSZRJFAPSA-N 459.571 5.366 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)Nc2ccccc2F)cc1 1371682 BDHSDXFKRHAVTF-UHFFFAOYSA-N 459.521 5.527 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 1435727 CCHXTGDIMYLDHJ-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Oc1cc(Cl)c(Cl)cc1Cl)OCc1ccccc1 1700880 DQUNNSOIEICROK-FQEVSTJZSA-N 478.759 6.090 0 40 JKAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCc1ccc(Cl)cc1Cl 1792428 UOGOMGVVRBROQO-UHFFFAOYSA-N 497.374 6.988 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC4)sc2c1CCCC2 1895139 ZPCRHEHSRQTOLJ-UHFFFAOYSA-N 487.672 5.336 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccn2)cc1 2197491 GGOLXRRTXQZYRJ-UHFFFAOYSA-N 485.491 5.088 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2CC)cc1 2239117 VAMYXGWNRQQKNF-UHFFFAOYSA-N 474.030 5.107 0 40 JKAB Cc1ccc(CNC(=O)c2c(N)n(Cc3ccc(Cl)cc3)c3nc4ccccc4nc23)cc1 2245414 JVXCFOFOTXRYSG-UHFFFAOYSA-N 455.949 5.107 0 40 JKAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 2249413 ZLXLTACIJXDJME-DQEYMECFSA-N 456.933 5.461 0 40 JKAB COc1cccc(C(=O)N(c2ccccc2)[C@@H]2C[C@@H](C)N(C(=O)c3ccc(C)cc3)c3ccccc32)c1 2269628 GQKJXHLYLMBFKF-WVXBCFDCSA-N 490.603 6.831 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCC3 2270980 BLFCNWHFGRFNIZ-UHFFFAOYSA-N 472.632 5.160 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccc(Br)cc1 2275820 LXIVIASIJDPKEO-UHFFFAOYSA-N 484.390 5.727 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2)n(-c2ccc(OC)cc2)c2nc3ccccc3nc12 2280013 ZWIZPAQTYDYENS-UHFFFAOYSA-N 466.497 5.011 0 40 JKAB CC(C)Sc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2289335 WXNOKILYNAVFIX-UHFFFAOYSA-N 470.642 5.865 0 40 JKAB CCCN(CCC)C(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3 2293586 YMWGOCBJBPRVFU-UHFFFAOYSA-N 461.697 5.583 0 40 JKAB CC(C)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccco2)cc1 2412271 VVPZCQXDJZXXRM-QFIPXVFZSA-N 478.342 6.017 0 40 JKAB Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)n1 2413192 PLUFAMSUDLINBU-FQEVSTJZSA-N 495.398 6.194 0 40 JKAB COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)ccc1OCC(C)C 2439316 BRCBJGMWULDCTJ-RXFWQSSRSA-N 491.584 5.177 0 40 JKAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(-c2ccc(Br)cc2)on1 2465553 XVVVJEUGOJNKAM-UHFFFAOYSA-N 451.324 5.218 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N[C@H](C)C(C)C)nnc1-c1ccc(C(C)(C)C)cc1 2643017 KXQMTGWWMNTQSQ-LJQANCHMSA-N 450.652 5.793 0 40 JKAB CC[C@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)Nc1ccc(OC)cc1 2969584 MPDUSRISHOJOBI-QFIPXVFZSA-N 469.570 5.463 0 40 JKAB O=C(NCc1ccco1)c1sc2c(c(-c3ccc(F)cc3)nn2-c2ccccc2)c1Cl 3254790 ONFZIILEUBIWGY-UHFFFAOYSA-N 451.910 6.070 0 40 JKAB CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 3256541 WZKDDZHVAYSYMM-UHFFFAOYSA-N 459.527 5.026 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1ccc(C(C)(C)C)cc1 3292159 SHBUQCOFFUNVSL-UHFFFAOYSA-N 488.632 6.088 0 40 JKAB Nn1c(Cc2cccc3ccccc23)nnc1SCCCC(=O)c1ccc(Br)cc1 3330252 VDNZLEXZSSFQDW-UHFFFAOYSA-N 481.419 5.254 0 40 JKAB Cc1ccc(-c2csc(NC(=O)COC(=O)c3c4c(nc5ccccc35)CC[C@H](C)C4)n2)cc1C 3339164 AVYAZOMTSRSEJX-INIZCTEOSA-N 485.609 5.895 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)c2cc3ccccc3o2)n1-c1ccc(Cl)cc1 3361687 QRGUSHHEZHMOGK-UHFFFAOYSA-N 475.957 6.318 0 40 JKAB Cc1ccc(NC(=O)COc2ccc3c(=O)c(-c4cnn(-c5ccccc5)c4)coc3c2)cc1F 3411471 UXFCDXZCNMQDJO-UHFFFAOYSA-N 469.472 5.111 0 40 JKAB CCOc1ccc(NC2=C[C@H](c3ccc(C(C)(C)C)cc3)N(c3ccc(OCC)cc3)C2=O)cc1 3667439 NJOYEDOTPZAETR-MUUNZHRXSA-N 470.613 6.865 0 40 JKAB CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1-c1nc(-c2ccc(Br)cc2)cs1 3765748 RSOAZGYKXLGVFQ-UHFFFAOYSA-N 473.783 6.037 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)c(C)c1 6409586 NGPNBSLRQCHNNM-UHFFFAOYSA-N 474.626 5.195 0 40 JKAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccc(Cl)cc1 8442779 XLPWXADFVKVECB-UHFFFAOYSA-N 463.912 5.323 0 40 JKAB Nc1c(C(=O)NC[C@@H]2CCCO2)sc2nc3c(c(-c4ccco4)c12)CC/C3=C\c1ccco1 8687641 RLYGJKUXWYDHLJ-GRNBYLDVSA-N 461.543 5.127 0 40 JKAB aggregator COc1ccc(NC(=O)[C@@H](C)Sc2ncnc3c2sc2nc4c(cc23)COC(C)(C)C4)cc1 8743065 WSHFVRBJILNRGO-CYBMUJFWSA-N 480.615 5.219 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1NC(=O)C(C)C 8832329 GESYADVKPVKNNR-YRNVUSSQSA-N 473.356 6.508 0 40 JKAB Cc1nnc(SCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)n1C1CCCCC1 8862315 CHSBCJKPZFLHBF-UHFFFAOYSA-N 472.039 6.002 0 40 JKAB COc1ccc([C@H](CN2C(=O)[C@@H](C)S[C@H]2c2ccc(Br)s2)N2CCCC2)cc1 8881264 XEJIPRBVPNAAKE-FNXXIHLHSA-N 481.481 5.319 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 8902061 VYOYTDGEWSOKJN-UHFFFAOYSA-N 475.932 5.408 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1cccc2ccccc12 8923652 WLPQHPRKWCFHRD-HHHXNRCGSA-N 476.359 6.154 0 40 JKAB COc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(Cl)cc4Cl)c(=O)c23)cc1 8949721 FLUVHWYYHKKUNM-UHFFFAOYSA-N 460.342 5.079 0 40 JKAB COc1cccc2cc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CC[C@H](C)C4)oc12 8960462 WXFHMKCZLMJJNU-AWEZNQCLSA-N 474.607 7.157 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](Sc1nnc(-c2ccccc2F)n1C1CC1)c1ccccc1 8966385 KHKBLFKUGJMWFG-DEOSSOPVSA-N 488.588 6.290 0 40 JKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 9064968 ASEBRDGYNWRMCB-UHFFFAOYSA-N 461.568 5.170 0 40 JKAB CC(C)N(C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)c1ccccc1 9102802 BCQRAKZVFACMBM-KRWDZBQOSA-N 458.031 5.077 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccs5)nc4c32)cc1OC 9191614 ABUVUMUZNACMRB-QHCPKHFHSA-N 492.560 6.309 0 40 JKAB Cc1c(CC(=O)NCCc2ccccc2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9199212 LJYJTBXDAFUTNR-UHFFFAOYSA-N 455.485 5.555 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 9233135 NLUSAWNXUQFOMI-UHFFFAOYSA-N 486.641 6.361 0 40 JKAB O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1 9242230 KOMPRARPCVHZKM-UHFFFAOYSA-N 471.969 6.984 0 40 JKAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2cc(C)n(Cc3cccs3)c2C)C1=O 9388941 ZWJQOINPFXMPHM-SANMLTNESA-N 481.593 5.174 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)Nc1ccccc1C(F)(F)F 9391816 BXDXSGWIBZNWHW-UHFFFAOYSA-N 497.542 5.821 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2cn(CCNC(=O)c3ccc(F)cc3)c3ccccc23)c(C)c1 9394591 MYEDEXPUYNXVGA-UHFFFAOYSA-N 489.616 5.866 0 40 JKAB COc1ccc(NC(=O)c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)cc1 9465927 JQKTZWXBWHBEJQ-UHFFFAOYSA-N 459.727 5.616 0 40 JKAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1 9513111 CXWOHSNNYSZUKT-UHFFFAOYSA-N 459.575 5.304 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccccc12)c1ccccc1Br 9518389 KCSAOAROCABLLR-UHFFFAOYSA-N 471.257 5.978 0 40 JKAB O=c1[nH]c(CSc2nnnn2C2CCCCC2)nc2scc(-c3ccccc3Cl)c12 9580839 PJUBJXAEKMZKRN-UHFFFAOYSA-N 459.000 5.089 0 40 JKAB COc1ccccc1-c1nn(Cc2ccccc2)cc1[C@@H]1Nc2ccccc2C(=O)N1C1CC1 9781877 SXQFGMYACHDJGH-HHHXNRCGSA-N 450.542 5.336 0 40 JKAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)cc12 9867428 XLDDIADPUMTBJN-UHFFFAOYSA-N 479.005 5.540 0 40 JKAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1ccccc1F 9959791 INZQEOUWZQVACK-GFCCVEGCSA-N 468.385 5.561 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1C 10363384 XIXRCIJAQWGHBP-UHFFFAOYSA-N 466.603 5.067 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 10693749 KFJASDHLTLFVPV-UHFFFAOYSA-N 496.243 5.481 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(C)cc2)sc2c1CC[C@@H](C(C)(C)CC)C2 12463625 DMLPRAJLIQYACP-QGZVFWFLSA-N 472.676 5.901 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)cc1 12478668 LKTOXKPBOVWXPV-HHHXNRCGSA-N 474.601 5.472 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CN[C@H]2CCCc3ccccc32)ccc1Cl 12555701 NWYUTTDVSKOYFF-DEOSSOPVSA-N 498.048 5.161 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1 12566701 GEBULHDGOPLLFD-DTQAZKPQSA-N 466.560 5.036 0 40 JKAB COc1ccc(C)cc1-n1c(SCC(=O)c2c[nH]c3ccccc23)nc2ccccc2c1=O 12634600 MFPCRBDOUKGWHY-UHFFFAOYSA-N 455.539 5.159 0 40 JKAB CSc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc2s1 12683288 XWQBXWUEHUHQCG-UHFFFAOYSA-N 469.613 5.096 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)c1cccc(CN2CCCC2=O)c1 12794025 HWHROLNKDMBCJQ-UHFFFAOYSA-N 465.347 5.616 0 40 JKAB CC(=O)N(c1nc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cs1)c1cccc(C)c1C 12802104 DOZATTCMMZPTKX-GRSHGNNSSA-N 486.380 6.096 0 40 JKAB Cc1c(C)c2ccc(OC(=O)C3CCC(CNC(=O)OCc4ccccc4)CC3)c(C)c2oc1=O 12870235 WAWWVADOXYXALS-UHFFFAOYSA-N 477.557 5.356 0 40 JKAB biogenic COc1cccc(CN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1 13024937 QITVJTKVQGDXGT-DEOSSOPVSA-N 466.965 5.384 0 40 JKAB O=C1C[C@H](N2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccccc1Sc1ccc(Cl)cc1 13041876 QSOUIMPCQWABQT-QHCPKHFHSA-N 496.007 5.084 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)N(c3ccccc3)c3nc(C)cs3)[C@@H]2c2ccccc2)cc1 13074905 UWUCLCGTGADDDO-BDYUSTAISA-N 497.620 6.309 0 40 JKAB O=C(COC(=O)c1ccc(F)cc1Cl)Nc1ccccc1Sc1ccc(Cl)cc1 13146282 KEKCNAIYBWFXNI-UHFFFAOYSA-N 450.318 6.079 0 40 JKAB COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccnc2)c1 13283326 DECCZADXVNKJTA-UHFFFAOYSA-N 460.603 5.330 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3Cl)CC2=O)c1 13367089 VBZAWZPHPGDOPY-GOSISDBHSA-N 491.975 5.306 0 40 JKAB FC(F)(F)c1cccc(CN2CCC(c3cc(-c4cccc(C(F)(F)F)c4)[nH]n3)CC2)c1 13398363 OKWFAIAJKRBMPT-UHFFFAOYSA-N 453.430 6.494 0 40 JKAB CC(=O)c1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1Cl 13497745 JCBAIMASVVXVBR-AREMUKBSSA-N 495.044 5.980 0 40 JKAB CC[C@H](C)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13497790 UTMWPQORALAGSW-CCLHPLFOSA-N 475.658 6.032 0 40 JKAB Cc1ccc(C)c(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13498133 JWDRCWSAHBVLAL-AREMUKBSSA-N 464.606 5.880 0 40 JKAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cc1cccs1 13498215 XOBZMGAQPHDTMR-XMMPIXPASA-N 452.645 5.489 0 40 JKAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 13842427 WJHDTDTXHCAACH-UHFFFAOYSA-N 465.406 5.555 0 40 JKAB Cc1sc(NC(=O)C[C@H]2Sc3ccccc3NC2=O)nc1-c1ccc(Br)cc1 14109560 PZTXGRASHBXFOW-MRXNPFEDSA-N 474.405 5.323 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 14154849 VMWJWGKPNIPIQW-OAQYLSRUSA-N 491.794 5.722 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3CCc4sccc4C3)nnc2-c2ccccc2)cc1Cl 14178965 GZCQZUSVLFDJBS-UHFFFAOYSA-N 497.045 5.335 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c1 14276185 NHIJJFUSIWYGGB-UHFFFAOYSA-N 487.581 5.847 0 40 JKAB COc1ccc(-c2csc(NC(=O)c3ccccc3Br)n2)cc1Br 14605064 CLOLUGIQVBUXHQ-UHFFFAOYSA-N 468.170 5.596 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)(C)C)cc2)cc1C 14666278 OEPIOTLCFXAQDM-UHFFFAOYSA-N 466.603 5.419 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCCCn1ccc2ccccc21 14701749 OSTBDVXBDAGSBM-DEOSSOPVSA-N 459.977 5.362 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)Cc3cccc4ccccc34)c2)cc1Cl 15913374 BZRVVGANKYFQNI-UHFFFAOYSA-N 499.419 6.437 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)cc1C(=O)O)c1ccc(-c2cc(Cl)ccc2Cl)o1 16384828 VDJDAMBPBHJPDU-UHFFFAOYSA-N 469.733 5.732 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 16576361 UBEFUEIXHPFUAS-GOSISDBHSA-N 462.018 6.180 0 40 JKAB CCCCCSc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16757990 GIRRQTRTNLSFMV-UHFFFAOYSA-N 452.421 7.132 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Sc2nc3sc4c(c3c(=O)n2CCCN(C)C)CCCC4)c(C)c1 16796273 ZLDUOKQQSSXUEG-SFHVURJKSA-N 498.718 5.025 0 40 JKAB CCCOc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccc(OCCC)cc4)sc3c2)cc1 17085807 GHZGKHBBCTZKLB-UHFFFAOYSA-N 489.597 6.379 0 40 JKAB Cc1cccc(C)c1NC(=O)Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21 17135785 PRHNSUMSIAGMHH-UHFFFAOYSA-N 466.990 5.524 0 40 JKAB C[C@@H](NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 20012038 JMUDCVPVWNNDGF-MRXNPFEDSA-N 495.403 5.201 0 40 JKAB Cc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CC[C@H]3C)cc2)c1C 20417905 QJCJCQSIVFBLEG-QGZVFWFLSA-N 483.634 5.781 0 40 JKAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cccc(Br)c2)n2c1nc1ccccc12 20675776 PNZFXMJQQPPIGR-NHCUHLMSSA-N 484.394 5.104 0 40 JKAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 21306129 BPWSYPWDUBVMIU-MRXNPFEDSA-N 493.412 5.817 0 40 JKAB CC(C)c1ccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 22428288 QEECDHZFGTYLFO-IBGZPJMESA-N 454.567 5.022 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2nc3cc(C)c(Cl)cc3s2)cc1Cl 22568504 ARAPZLLFBVKBET-UHFFFAOYSA-N 460.795 5.700 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cccc(OCc5ccccc5)c4)cc3)nc2c1 22712797 BGJIMHSYPLRTQT-OAQYLSRUSA-N 476.576 7.840 0 40 JKAB Cc1ccc(-n2nc(-c3cccc(OC(F)F)c3)cc2-c2cccc(OC(F)F)c2)cc1Cl 22713166 VEMCJAFPHHRKAU-UHFFFAOYSA-N 476.857 7.371 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Sc4cc5ccccc5[nH]4)o3)C2=O)cc1 22747676 CKTZQGVUHIAWPX-DEDYPNTBSA-N 489.578 5.896 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)COc2c(C)cc(C)cc2Br)cc1 22757690 HIDVULBNPSCVGR-UHFFFAOYSA-N 497.389 5.250 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N(Cc2cccs2)Cc2cccs2)C1 24465832 MEYGAJPBHVVRJD-SFHVURJKSA-N 459.036 5.544 0 40 JKAB O=C(Nc1ccccc1)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccccc4)nn13)CCCC2 27028407 FEHSZOJBDPGDSS-UHFFFAOYSA-N 496.998 6.624 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccnc1 28674991 IPJKTPDBGAMDAT-NRFANRHFSA-N 491.620 6.424 0 40 JKAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 30754293 XNJPHNFERLEYPL-QFIPXVFZSA-N 476.957 5.384 0 40 JKAB CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 31458984 PYHNHGARAGBCRY-ZYHXIRFQSA-N 454.695 7.608 0 40 JKAB biogenic Cc1ccc(-c2nc(NC(=O)COc3ccc(Cl)cc3)sc2NC(=O)c2ccco2)cc1 32624605 LFQDPCCHEKPBRR-UHFFFAOYSA-N 467.934 5.635 0 40 JKAB CC(C)C(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccccc1F 32709507 KMPLDPBQZIRUJA-DEOSSOPVSA-N 487.962 6.321 0 40 JKAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3c(C)cc(C)cc3C)c2c1 32985755 XFQTVECREWDOOA-UHFFFAOYSA-N 468.553 6.021 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ncc(Cc3ccccc3)s2)c1 32988434 RIJYUNITSDLQRJ-UHFFFAOYSA-N 498.029 5.465 0 40 JKAB O=C(CSc1nncn1-c1ccccc1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 33504885 KOBJIHAOPPHXJK-KGSNHCTMSA-N 485.569 5.369 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 33776729 WDVIFNNKVLQANX-IBGZPJMESA-N 497.879 6.585 0 40 JKAB COc1cc(/C=C2\SC(=O)N=C2N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)ccc1O 36633813 PZNBOSNXFQOUPI-ZJVWCJDDSA-N 489.984 6.512 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4cc(Cl)ccc4OC)c3)s2)cc1 39759866 JVXOLKLEFNJJLK-UHFFFAOYSA-N 494.960 5.380 0 40 JKAB C[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1 39773557 QQNMVEIHNNQTED-HXUWFJFHSA-N 459.565 5.167 0 40 JKAB Cc1ccnc(NC(=O)C2CCN(c3nc(-c4cccnc4)nc4sc5c(c34)CCCC5)CC2)c1 40149381 MHWSJWFKLHSFOK-UHFFFAOYSA-N 484.629 5.191 0 40 JKAB CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccc(C)cc45)ccc32)c1-c1ccc(Cl)cc1 40395927 BLQAQXNVJCSBRE-UHFFFAOYSA-N 482.975 5.354 0 40 JKAB Cc1ccc(Cl)cc1N1CCN(c2nc3c(-c4ccccc4Cl)csc3c(=O)[nH]2)CC1 48990035 IJRHATWMDKLBKF-UHFFFAOYSA-N 471.413 5.593 0 40 JKAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1cccc(NC(=O)N2CCCCCC2)c1 62577266 SLQDLJXWKGWSAO-UHFFFAOYSA-N 499.036 6.344 0 40 JKAB COc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccccn2)c1 67295012 AKFNMIGABOUTIH-LVWGJNHUSA-N 450.292 5.084 0 40 JKAB CCC(=O)N1N=C(c2ccc(OC)c(OC)c2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 69375078 BMWRHVNUZLXLCI-QHCPKHFHSA-N 486.597 5.706 0 40 JKAB CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@@]4(CC[C@@H](C)CO4)[C@@H](C)[C@@H]32)C1 70692104 BNSKYFUGMLMCLM-PXABXUHNSA-N 486.737 7.145 0 40 JKAB biogenic CCn1c2ccccc2c2ccc(/N=c3\cc(-c4ccc5c(c4)OCO5)oc4ccccc34)cc21 80340546 BSFZPCLWLAINJD-QFMPWRQOSA-N 458.517 7.189 0 40 JKAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)C1 100579574 VZDTXPBSLUUCHJ-FXLQFPEBSA-N 452.546 5.646 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 102732738 GSCIUQJEBZPKDM-NJYVYQBISA-N 473.743 5.698 0 40 JKAB C[C@H]1[C@H](C)CCC[C@H]1N(Cc1ccc2c(c1)OCO2)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2 107048086 KFQMHCGSFGHVOD-QEEYODRMSA-N 485.968 5.258 0 40 JKAB CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn2c1-c1ccc(C)cc1 107570259 IMRGTCNLSJMNRF-UHFFFAOYSA-N 459.855 6.221 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3)c2)cc1 107702887 LCFGPQXCFVZRCK-UHFFFAOYSA-N 472.994 5.744 0 40 JKAB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CN5CC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118925532 XIJABZYAHORBCS-QFJQCLQISA-N 469.754 7.255 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccccc4Cl)C3=O)cc2)cc1 214110768 QPJJKQRCPUYBBR-OEAKJJBVSA-N 492.984 5.902 0 40 JKAB CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)c(Br)c(Cl)c1O 222687710 PVQWDRHQUVOMGA-VQTKTOELSA-N 482.831 5.581 0 40 JKAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1C(=O)N1CCC(C)CC1 222963099 XZSWOMINTMLADF-LJQANCHMSA-N 486.703 5.199 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222981805 QCJUCRMIKOIGBF-INIZCTEOSA-N 451.394 5.013 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F 223194980 DUUSDJMRLAHJRP-DLBZAZTESA-N 495.458 5.153 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 223496890 OJTQXFAMCLQXLX-AREMUKBSSA-N 490.619 5.278 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1 223587445 WZBNLTFOXXEOIJ-DEOSSOPVSA-N 470.679 5.267 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223749399 LQQKKFGHMPVQSP-QFIPXVFZSA-N 481.489 5.950 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 223761662 SDVVXEDSUAVQIC-FNZWTVRRSA-N 464.556 5.062 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1 223785326 IKEUCQFHOGVMRD-RBUKOAKNSA-N 460.422 5.481 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1Cc1ccccc1 223855024 AZADKXWGCLNSGT-IZZNHLLZSA-N 454.599 5.431 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1S(=O)(=O)Nc1ccccc1 223939327 GPUPONZIQMIDSG-UHFFFAOYSA-N 457.555 5.034 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1 223960317 RHWHCVOVQDZUPW-RTBURBONSA-N 473.421 5.041 0 40 JKAB COc1cccc(CN(C(=O)CSCc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224015652 KXQZULNBGFUZMU-NRFANRHFSA-N 468.663 5.021 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)cc1Cl 224041838 LHYRMCRSDHGVSY-XZOQPEGZSA-N 471.026 5.320 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(OC)cc1 224235363 LZYKWJCVBHOENQ-AREMUKBSSA-N 479.020 5.057 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 224349958 CFFDXBYGGICNCC-CQSZACIVSA-N 473.803 5.518 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1CSc1ccccc1 224657143 KCUAHASFSDVPJY-UHFFFAOYSA-N 455.579 7.422 0 40 JKAB C[C@@H](CNC(=O)c1ccc(CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 224751018 GTERVTFKJSDGCY-KRWDZBQOSA-N 491.440 5.493 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 224844012 UCVGSNRXWJKLGB-JOCHJYFZSA-N 479.448 5.569 0 40 JKAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(F)c(C)c1 224916308 XVISKXWJUSXIGG-DQEYMECFSA-N 486.572 5.284 0 40 JKAB COC(=O)c1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(OC)cc3OC)o2)cc1 224934813 QIWQRJOMYYUNCE-UHFFFAOYSA-N 458.470 5.065 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224958193 BWKQGBMHEGRYAO-UHFFFAOYSA-N 476.042 5.147 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 225156840 ZHBIUBOVVCFCIZ-DEOSSOPVSA-N 457.014 5.284 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 225226370 FAGQWDXOSRGUST-NRFANRHFSA-N 467.462 5.809 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 225309601 PNUXGCGKSVSNHH-OAQYLSRUSA-N 467.462 5.809 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1 225350317 WEPDIQCBDRVGCI-RRPNLBNLSA-N 468.626 6.145 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 225351302 RUEURAGRTKIFGP-FTJBHMTQSA-N 472.589 5.976 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 225352417 OQTVGCHJFMAFAA-DEOSSOPVSA-N 491.503 6.557 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225372492 ZZTKSGDQIUCATQ-RUZDIDTESA-N 485.068 5.634 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 225382793 YJJNKFDGDVXQAL-NDEPHWFRSA-N 472.629 5.551 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 225511029 BKGRNSSNFXMDLL-BKMJKUGQSA-N 450.667 5.947 0 40 JKAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H]1C(=O)N(c3sc4c(c3C(=O)NC3CCCCC3)CCCCC4)C(=O)[C@@H]21 225657161 PGOZGOSYRGWFHL-YDLSIGKMSA-N 480.674 5.561 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1 225677761 JCZDPJUJLXUDBK-QGZVFWFLSA-N 495.458 5.011 0 40 JKAB CCN(c1ccc2sc(C(=O)NCCC3=CCCCC3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 225856758 XGBDFMHACZAERJ-UHFFFAOYSA-N 498.670 5.745 0 40 JKAB Cc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2cccc(Oc3ncccn3)c2)C1 257205092 AXPUXTWFBIBKLP-NRFANRHFSA-N 467.529 5.179 0 40 JKAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)NCCC3(O)CCCCC3)ccc2O1 257253548 JZIVMSOUYGILGI-RUZDIDTESA-N 459.989 5.159 0 40 JKAB CC1(C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)CC2)CCN(C(=O)c2ccccc2)CC1 257268848 MNMGXPPZHFDBJW-HSZRJFAPSA-N 469.629 5.349 0 40 JKAB Cc1ccc(Oc2cc(C)nc([C@H]3CCCCN3C(=O)c3cccc(Cn4ccnc4)c3)n2)cc1 257305733 SRHGGHJPYTUTEB-RUZDIDTESA-N 467.573 5.498 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2C)cc(Br)c1OCc1ccc(C)cc1 408551788 GDWWWIFGHIVWFS-UHFFFAOYSA-N 454.364 6.296 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1Cl 408556054 ZCRKLBBAUPSZQY-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1 408694455 HMSOHOWGGXWEIB-UHFFFAOYSA-N 472.994 5.104 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3cccc(C)c3C)nc2-c2ccc(Br)cc2)c1 408697440 HNTGDMJFUZZZNE-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 408703903 VODVEUSPZAAHAG-UHFFFAOYSA-N 499.032 6.114 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2c(Cl)cccc2Cl)cc1 409005722 KGSBCPYBVSBHQR-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)C1=O 409014978 RAXVYJGYXHWNFT-SLDJAQPHSA-N 460.393 6.171 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409024617 LEURICKDLVDAKQ-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)C1=O 409066634 LXNOIKZBISZIMV-GIJQJNRQSA-N 482.783 5.746 0 40 JKAB CC(C)c1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 409074569 VLEVGOWRDNDKCC-UHFFFAOYSA-N 474.985 5.432 0 40 JKAB CC(C)Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1 409103154 BDIYQQXRLNTRFL-UHFFFAOYSA-N 459.413 5.018 0 40 JKAB CCCC1=C(C(=O)OCC)[C@H](c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)N2NC=NC2=N1 409177065 BZZHGMXRODAWPS-QFIPXVFZSA-N 487.387 5.449 0 40 JKAB Cc1ccc(COc2c(Br)cc(Br)cc2CNc2ccccc2Cl)cc1 409180638 YMSKEGYCSYNXAN-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB CCOc1cc(/C=C2/N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OCc1ccc(C)cc1 409194810 MXUMBYNGLSRWFU-YDZHTSKRSA-N 461.945 6.279 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)cc2)cc1 409228264 WMWYEGHBRLNXFU-HAHDFKILSA-N 474.607 6.130 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1 409244005 WFZSGYJWBCJYAS-LPYMAVHISA-N 462.933 5.329 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(C)c(C)c2)cc1 409324324 SBAXNFKNKKHNKX-UHFFFAOYSA-N 464.631 5.878 0 40 JKAB S=C(Nc1ccc2ccccc2c1)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 409334820 MJIAXBGWSYBCHU-UHFFFAOYSA-N 482.612 7.926 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 409380747 HPJBAIKQMAZILC-NRFANRHFSA-N 457.349 5.069 0 40 JKAB Cn1c(SCC(=O)N2CCC[C]2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc21 1560411843 SYMUMFYUMFADLU-UHFFFAOYSA-N 469.590 5.125 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3n2)cc1Cl 666894 HNAWGQACGALIDM-UHFFFAOYSA-N 485.371 5.679 0 40 JKAB CCSc1nnc2c(n1)O[C@H](c1ccc(OC(=O)CC)c(Cl)c1)N(C(=O)CC)c1ccccc1-2 684751 CCNWXAOXZZIBFW-HSZRJFAPSA-N 498.992 5.454 0 40 JKAB COc1cccc(NC(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccco4)c3c2N)c1 715964 KTCUCTCWIJCBSX-UHFFFAOYSA-N 455.539 6.375 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1Cc1ccco1 891536 KKDYTTCUMUTLLF-UHFFFAOYSA-N 489.384 5.633 0 40 JKAB COc1cccc(OC)c1C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 950751 ZDUSLDXJPHPBRI-UHFFFAOYSA-N 452.846 5.475 0 40 JKAB COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1ccccc1 1221444 DFHNDODFWJIZNP-IBGZPJMESA-N 458.587 5.679 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)Nc3ccc(F)cc3)cc12 1327058 JBHWEHWFQAFZAD-UHFFFAOYSA-N 463.940 6.172 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccc(C)cc2)c1 1331659 CSZOUOKRWVGGAB-NDEPHWFRSA-N 484.621 5.699 0 40 JKAB CCOc1ccc2ccccc2c1[C@@H]1NC(=O)N(Cc2ccccc2)C(C)=C1C(=O)OC(C)C 1467258 IBLAHDNMWBCDMS-AREMUKBSSA-N 458.558 5.731 0 40 JKAB CC1=[N+](CCCCCCCCCC[N+]2=C(C)C(C)(C)c3ccccc32)c2ccccc2C1(C)C 1792321 DMPNEHLZONACEE-UHFFFAOYSA-N 458.734 8.300 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccccc1Br 1838225 ADHCOLSUQCEOPJ-UHFFFAOYSA-N 486.357 5.585 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(OC)c(Cn2nc(C)c(Br)c2C)c1 2119028 OZGLKHKJHYJQCW-DEOSSOPVSA-N 495.421 5.044 0 40 JKAB biogenic COc1cccc2cc(-c3cc(=O)oc4c(C)c(OCc5ccc(Cl)cc5)ccc34)c(=O)oc12 2121042 YUAIYCBLXTWOHY-UHFFFAOYSA-N 474.896 6.116 0 40 JKAB biogenic CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(OC)cc3)cc12 2184831 YEKLXFBZJBKXQJ-UHFFFAOYSA-N 493.537 5.027 0 40 JKAB CCc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3n2)cc1 2194975 ZCFBEIKPRKSNQQ-UHFFFAOYSA-N 487.357 6.258 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@@H](C)C2 2195202 JMQJWFHFYQWMCS-LLVKDONJSA-N 493.075 6.045 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3)nc2c1 2432007 BASZCBLTDXGGSM-UHFFFAOYSA-N 491.374 8.437 0 40 JKAB CCCn1c(S[C@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)nc2ccccc2c1=O 2643249 QDSNSVPCLGBFPQ-DEOSSOPVSA-N 473.598 5.596 0 40 JKAB aggregator CCn1c(-c2ccccc2)c(C(=O)COc2ccc(F)cc2Br)c2ccccc21 2646746 HBENUCIVEQZLJD-UHFFFAOYSA-N 452.323 6.492 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(C)c4)cc3N2)cc1OC 3012132 AAHRBLZVOCJLPA-JXFKEZNVSA-N 460.456 5.121 0 40 JKAB O=C(Cc1sc(-c2ccccc2Cl)nc1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 3047515 BQHFOQCQLLBTKJ-UHFFFAOYSA-N 473.812 7.619 0 40 JKAB O=S(=O)(NCCSc1ccc(Br)cc1)c1ccc(Cl)c(Cl)c1Cl 3051252 CHVRLNADHBRMMM-UHFFFAOYSA-N 475.644 5.480 0 40 JKAB COc1ccc(/C=C2/N=C(SCC(=O)NCc3ccc(C)cc3)N(c3cc(C)cc(C)c3)C2=O)cc1 3290490 XLCFOFMFEZZAGW-WGOQTCKBSA-N 499.636 5.414 0 40 JKAB O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)NCc1ccc2c(c1)OCO2 3315771 QOLDYDCZJWNGCG-UHFFFAOYSA-N 490.515 5.257 0 40 JKAB Cc1ccc(C)c(C(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)c1 3331656 NHFRHCPOLFOVJF-UHFFFAOYSA-N 484.463 6.805 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccc(Oc2ccccc2)cc1 3351029 SQJHTTBRQHVBEV-UHFFFAOYSA-N 493.588 5.968 0 40 JKAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)c(Cl)c2)cc1 3431678 CXTZAGNVIJWGDG-UHFFFAOYSA-N 492.988 5.037 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(F)cc2F)cc1 3444991 CKWLVUSCJYZISU-UHFFFAOYSA-N 499.926 5.251 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)N(Cc1ccc(Cl)cc1Cl)c1cccc(Cl)c1 3664505 RYLMUELPTXUOSJ-UHFFFAOYSA-N 489.613 7.566 0 40 JKAB OCCn1c(-c2ccc(Cl)cc2)c(Oc2ccc(Cl)cc2)s/c1=N\c1ccccc1 3670075 VFIMGUYHLLIUBO-RWEWTDSWSA-N 457.382 6.540 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(C)cc1Cl 4122553 WHWFYXJUQSVPND-UHFFFAOYSA-N 468.003 6.061 0 40 JKAB Cc1ccc([C@H]2C(/C=c3\sc4nc5ccccc5n4c3=O)=C(c3ccccc3)Oc3ccccc32)cc1 8400572 ZIYKUUJPXUELKH-SBISCGOVSA-N 498.607 6.353 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2Cl)c(OC)c1 8431614 GRFVCJHQWUOWBD-ZJSXRUAMSA-N 455.341 6.253 0 40 JKAB COc1cccc(CSc2nc3ccccc3c3nc(CCn4c(C)nc5ccccc54)nn23)c1 8609683 CUDNDLOSFNIVSP-UHFFFAOYSA-N 480.597 5.479 0 40 JKAB Cc1ccc(OCCSc2nc3ccc(NC(=O)COc4ccc(F)cc4)cc3s2)cc1 8673995 APIMETIOIHNETB-UHFFFAOYSA-N 468.575 5.932 0 40 JKAB CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)cc21 8740038 CTNUAEJOVUZVNR-BXGKMRNVSA-N 492.660 5.351 0 40 JKAB Cc1ccc(C)c(OCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 8759636 VQMXWOLNNFRTAX-NRFANRHFSA-N 457.549 5.782 0 40 JKAB CC(C)(C)c1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8759673 WJEWPGMQRZTGQS-FQEVSTJZSA-N 471.576 6.072 0 40 JKAB CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 8788775 ILGNRIAATVOZEW-KNRJNSNVSA-N 452.635 5.821 0 40 JKAB biogenic O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1F)c1ccc(Cl)cc1Cl 8810530 SQHDHEDYCVIFCS-UHFFFAOYSA-N 457.285 5.325 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1sc2cc(Cl)ccc2c1Cl 8833356 RONASPCVSPVMOS-UHFFFAOYSA-N 497.432 6.878 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccc1C)=C(C)N2 8843522 JLJFXOFDZXWMHL-SFHVURJKSA-N 459.497 5.255 0 40 JKAB CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CC)c2ccccc2O3)cc1 8961163 JRJXWJSCKCZMNT-UHFFFAOYSA-N 452.532 5.049 0 40 JKAB C[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCCc1c[nH]c2ccccc12 9058941 TXXOICWSDXDNOB-GOSISDBHSA-N 452.510 5.068 0 40 JKAB biogenic COc1ccc(/C=C2\C[C@H](C)CC3=C2NC(=S)N[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 9076050 LOFXRFQONVDWNU-OCIDQZBSSA-N 466.603 5.007 0 40 JKAB O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1ccccc1-c1ccccc1 9087897 PHDMMCVVJGMQKH-UHFFFAOYSA-N 451.555 5.272 0 40 JKAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2[C@H](C)C(=O)NCc2ccccc2)cc1 9095143 NVPDDGFWKUHQDQ-JPZYQRIQSA-N 499.614 6.393 0 40 JKAB CCOc1ccccc1NC(=O)c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1 9101214 QPZLAKSEAGZARK-UHFFFAOYSA-N 463.484 5.440 0 40 JKAB COc1ccc(-c2c(-c3ccc(OCc4ccccc4Cl)cc3O)n[nH]c2C)cc1OC 9187792 BANSHOBGBQXURX-UHFFFAOYSA-N 450.922 6.007 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)c1 9217453 BNFQTBJRZXLXAT-SFHVURJKSA-N 479.627 5.345 0 40 JKAB COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)cc1OC 9280838 SBYSBUXPPSFTJO-QKZGOTKPSA-N 474.601 5.164 0 40 JKAB COc1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)c1 9281534 QZLFTQAMPABJGM-OFVILXPXSA-N 495.373 5.717 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 9302622 BXSNRLRQUFLUTG-INIZCTEOSA-N 467.620 5.223 0 40 JKAB C[C@@H](C(=O)Nc1cccc2ccccc12)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 9371470 GVZLPPFHZOVDJU-VIFPVBQESA-N 482.150 6.077 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(OCc3ccccc3)cc2)N1C[C@@H]1CCCO1 9408925 VQRYIQJXEGVELH-RBISFHTESA-N 481.552 5.086 0 40 JKAB Cc1cc(C)cc(NC(=O)c2sc3nc(C(F)(F)F)c(C(=O)c4cccs4)cc3c2N)c1 9419910 DFHCOECCBMISET-UHFFFAOYSA-N 475.517 6.059 0 40 JKAB CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(CC)c2cc1Cl 9459687 CYIJLKZLQLQCSN-LJQANCHMSA-N 457.910 5.009 0 40 JKAB Brc1cc(Br)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1cccnc1)O2 9462713 RVMWUZKNGZGTDU-TZIWHRDSSA-N 485.179 5.849 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(C5CC5)n4C4CC4)cc3)sc2c1 9465288 YLVXGHPOIVUXMM-UHFFFAOYSA-N 461.616 5.806 0 40 JKAB Cn1c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)nnc1-c1ccccc1Cl 9544488 CEOTXANDPKJACK-UHFFFAOYSA-N 463.006 5.457 0 40 JKAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(-c2ccccc2Cl)o1 9591264 JGYVJUZRIANTDJ-UHFFFAOYSA-N 450.844 5.508 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc4ccccc34)nc3c(c2=O)SCC3)c1 9602727 POSPOEZOTYACQO-UHFFFAOYSA-N 473.623 5.382 0 40 JKAB CSCC[C@H](NC(=O)c1oc2ccc(Br)cc2c1C)c1nc2ccccc2[nH]1 9662564 DOJPEPMWUILGNG-KRWDZBQOSA-N 458.381 5.604 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccs2)n2nc(SCc3ccccc3Cl)nc2N1 9672759 CHTUTTXYNSWDTA-FQEVSTJZSA-N 495.033 5.608 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 9699833 ZWOJLBVCATZXLY-AREMUKBSSA-N 476.532 5.633 0 40 JKAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(C)cc3C)nc3c(oc4ccccc43)c2=O)c1 9749747 BBBMFBGGYCYZGH-UHFFFAOYSA-N 499.592 5.547 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)c1ccc(NC(=O)c2ccccc2)cc1 9813239 HBMNMYVLRJTKIX-UHFFFAOYSA-N 460.584 5.569 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(Nc3ccc(C)cc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1 9824621 QNAVRHIZBRPIFZ-UHFFFAOYSA-N 494.613 6.202 0 40 JKAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2CCc2ccccc2)cc1 9851583 SATIGRKYKOBORS-XMMPIXPASA-N 491.975 5.147 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(OCc3cccc(C)c3)cc2)n2ncnc2N1 9907056 AYHZSPDSIWBWRA-SANMLTNESA-N 465.557 5.402 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccccc4OC)cc3)nc2c1 10119720 IBFTUWKEKYVKFW-UHFFFAOYSA-N 451.320 6.081 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCc1c(C)nc2c3ccccc3nn2c1C 10305615 RTJXEZIZTHPBGA-UHFFFAOYSA-N 498.414 5.226 0 40 JKAB CC(C)S(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1 12070201 CMXNBVPCKMHBPV-UHFFFAOYSA-N 454.617 5.052 0 40 JKAB CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 12196624 WDYTUKUDRYHNLV-WXVAWEFUSA-N 460.530 5.353 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O 12319005 XJLCXBJPJKIGQO-NVAPDCRFSA-N 474.384 6.412 0 40 JKAB biogenic Cc1nc(C)c(C(=O)N(c2ccc(C(C)C)cc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)s1 12484663 JHJSCMNXSAHMKE-DQEYMECFSA-N 491.657 5.567 0 40 JKAB O=C(CSc1nc2ccccc2n1CCc1ccccc1)Nc1nc(-c2ccc(F)cc2)cs1 12659924 FAXVWACMSNDCRE-UHFFFAOYSA-N 488.613 6.272 0 40 JKAB Cc1cc(Br)c(NC(=O)CN(Cc2ccco2)Cc2cccs2)c(Br)c1 12772630 IZDTYEQEXKYBAN-UHFFFAOYSA-N 498.240 5.815 0 40 JKAB Cc1cc(C)cc(-c2nnc(SCc3nc4scc(-c5ccc(C)s5)c4c(=O)[nH]3)o2)c1 12795105 KDLAXBGBJZWPFE-UHFFFAOYSA-N 466.613 5.981 0 40 JKAB O=C(NCC(F)(F)F)c1cccc(NC(=O)c2ccccc2OCc2ccc(Cl)cc2)c1 12824235 DBKQMNODEUQKHT-UHFFFAOYSA-N 462.855 5.463 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13063821 ZTPBYGMCOMORNM-AREMUKBSSA-N 470.621 5.134 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccc2c(c1)OCCO2 13121550 OYOOLQSJUXZNRD-QGZVFWFLSA-N 498.674 5.176 0 40 JKAB CCOc1ccc(OC[C@@H](O)CNC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 13129712 MBIFMYHWSUMFKT-YADARESESA-N 464.993 5.381 0 40 JKAB O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 13149502 GQIZPSSNNXJCJO-UHFFFAOYSA-N 490.922 5.031 0 40 JKAB COC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1 13498301 DKNHIAUGPZNIKU-AREMUKBSSA-N 490.625 5.219 0 40 JKAB CCc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13676907 OYTZOQCEQJEYLP-UHFFFAOYSA-N 469.434 5.045 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1 13677979 QHRMWUIIVBJACS-UHFFFAOYSA-N 461.779 5.761 0 40 JKAB CC[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714670 VOBUUAVJZLLKQC-INIZCTEOSA-N 469.312 5.196 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OC(C)C)cc2)cc1 13800284 ULFMGISRWJGIFD-AHWVRZQESA-N 477.402 6.787 0 40 JKAB O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NC(=S)Nc2ccc(Br)cc2)cc1 13936086 VFRKUDXRIPVXPI-UHFFFAOYSA-N 496.839 5.712 0 40 JKAB O=C(Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1ccccc1Br 14055485 CEKCAXJBZGEIFP-UHFFFAOYSA-N 476.359 5.535 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2nnc(SCc3ccc(C)cc3)s2)cc1OC 14113521 MIYVIKUOOWDDHL-UHFFFAOYSA-N 494.436 5.561 0 40 JKAB O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 14276292 UYYAGUWBPIIKTN-UHFFFAOYSA-N 490.412 5.212 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c(F)c1F 14278907 YTRGLKSJLQWTEN-UHFFFAOYSA-N 487.236 6.063 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(NC(=O)Cc2cccc3ccccc23)cc1 14404863 LZNPOCCMALTORB-UHFFFAOYSA-N 474.564 6.076 0 40 JKAB COC(=O)c1ccc([C@@H]2CC(=O)Nc3sc(C(=O)Nc4cccc(C(F)(F)F)c4)c(C)c32)cc1 15106768 MYCUXXYXEDPRQS-KRWDZBQOSA-N 488.487 5.588 0 40 JKAB Cc1ccc(-c2nn3c(C(=O)Nc4cccc(Cl)c4)c(-c4ccccc4)c4c3n2CCCC4)cc1 15304595 HVUMGBFKVILZLJ-UHFFFAOYSA-N 480.999 7.020 0 40 JKAB Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 15858909 KIKYLGJXDUDYPM-AREMUKBSSA-N 483.955 5.139 0 40 JKAB O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)Nc1ccc(F)cc1F 15905903 BZIIEBXZIHAGNW-SGAFJUGLSA-N 450.252 8.130 0 40 JKAB C1CCN(Cc2nc(NCCC34CC5CC(CC(C5)C3)C4)c3c4c(sc3n2)CCC4)CC1 16044841 RHFXDVXBIIUQLU-UHFFFAOYSA-N 450.696 6.184 0 40 JKAB CCN1c2ccccc2Sc2cc(/C=C/[C@]34NC(=O)CCN3c3ccccc3C4(C)C)ccc21 16681652 ARFQBIVYUATVIY-NUKVQWKISA-N 467.638 6.336 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1 16687821 VSQVWCSRQWUXJR-UHFFFAOYSA-N 488.396 5.287 0 40 JKAB CCOc1c(Br)cc(Br)cc1CN[C@H](C)C12CC3CC(CC(C3)C1)C2 16688061 UDVVOFRFLNEWHL-BUBBNXEVSA-N 471.277 6.305 0 40 JKAB CCOc1cc(CNCc2ccc(F)cc2)cc(Br)c1OCc1ccccc1Cl 16688673 PIALPTCIMKNTBC-UHFFFAOYSA-N 478.789 6.509 0 40 JKAB Cc1nc(SCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)c2c3c(sc2n1)CCC3 16756546 AWNSRRXKXXWLJA-UHFFFAOYSA-N 480.640 5.047 0 40 JKAB O=C(CSc1nccn2nc(-c3cccc4ccccc34)cc12)NCc1ccc(Cl)cc1 16841168 NCZGZSJZYCYGHM-UHFFFAOYSA-N 458.974 5.611 0 40 JKAB CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(OC)cc4)C3)nc3ccccc32)cc1 16902442 PBOBHCVIFVCSKP-NRFANRHFSA-N 455.558 5.207 0 40 JKAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(C(C)C)cc3)c12 16993170 VRKJVMCOXUKFED-LJQANCHMSA-N 494.642 5.204 0 40 JKAB C[C@H]1CN(C(=O)c2c(NC(=O)c3ccccc3)sc3c2CC[C@H](C(C)(C)C)C3)C[C@@H](C)O1 17173172 PHTFAQKLTQLKNF-SCTDSRPQSA-N 454.636 5.401 0 40 JKAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 20049605 FYTZGEUVJOZVDL-HXUWFJFHSA-N 451.566 6.774 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 20610987 LJYMFKWUXVIAMW-UHFFFAOYSA-N 487.799 7.156 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cn(CN2CC=C(c3ccccc3)CC2)c1=S 21486419 XRHNFGCUKZUVOL-UHFFFAOYSA-N 472.057 7.384 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 21577714 PDRXGPRJCSGTCT-UHFFFAOYSA-N 489.959 5.066 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccccc1 22524107 JKZSGMYNUGJXFO-QHCPKHFHSA-N 456.995 5.187 0 40 JKAB Cc1ccc(NC(=S)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C 22532487 SZYKGQMTJZYOOS-UHFFFAOYSA-N 451.586 5.686 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4oc(-c5cccc(Cl)c5)nc4c3)o2)cc1Cl 22747168 PBCRIPUCWSBLFR-FMIVXFBMSA-N 489.358 8.022 0 40 JKAB Cc1sc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C)nc1-c1ccc(OC(F)F)cc1 24504987 JDBADPARMRNKAV-UHFFFAOYSA-N 469.517 5.440 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4C)CC3)ccc21 24611574 QISMRFANNFCGQH-UHFFFAOYSA-N 489.641 5.303 0 40 JKAB CN(C)C(=O)CSc1ccccc1C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 24993324 ZMMRDQCYTFSBAV-UHFFFAOYSA-N 455.649 5.044 0 40 JKAB Cc1ccc(CNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 27570252 ZPLXBIMWKSBBQS-UHFFFAOYSA-N 496.938 5.179 0 40 JKAB O=C(c1cc(=O)c2cc(Br)ccc2o1)N(Cc1cccc2ccccc12)C[C@@H]1CCCO1 27990833 IPRYSJOXIQVMFJ-FQEVSTJZSA-N 492.369 5.530 0 40 JKAB O=C(O)c1cc(/C=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)nc2ccc(Br)cc12 28356853 YYUKVZCJZUWOSZ-ONEGZZNKSA-N 489.152 7.433 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)o2)ccc1Br 32940021 ZKHXEEBWSFTOJG-UHFFFAOYSA-N 490.423 5.748 0 40 JKAB Cc1ccccc1OCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)sc2c1 33000591 GGEAVCAZXMRHMS-UHFFFAOYSA-N 481.574 5.492 0 40 JKAB O[C@H](c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cccc2ccccc12 35178155 FNWNKKMBCIVXSF-YTTGMZPUSA-N 466.584 6.958 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](Cc2ccccc2)N[C@]12C(=O)Nc1c(Cl)cccc12 35375726 VTSREMREDFPZCQ-RYGBOPQRSA-N 496.394 5.009 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nnc2-c2ccccc2O)c(C)c1 38173572 LMKADCBWWZGYBG-UHFFFAOYSA-N 472.614 6.111 0 40 JKAB Cc1cccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(Cl)c3)n2)c1 38654700 UIBRLFFPHICBAP-UHFFFAOYSA-N 459.980 5.560 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4nccs4)sc3c2)cc1C 41078237 ARWRQBINZLKXPD-UHFFFAOYSA-N 484.628 5.118 0 40 JKAB COc1ccc2c(C(=O)CSc3nnc(-c4ccsc4)c(-c4ccsc4)n3)c[nH]c2c1 57742512 JAAIGMUELLQDOR-UHFFFAOYSA-N 464.597 5.794 0 40 JKAB COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CSc1nn(-c2ccccc2)c(=S)s1 59957381 VDGHGDMCBZJGBG-HNNXBMFYSA-N 471.673 6.083 0 40 JKAB CC(=O)N(Cc1ccc(C)cc1)c1nc2ccccc2n(CC(=O)Nc2ccccc2C(C)C)c1=O 64791384 AGBIGBLHPPJEJC-UHFFFAOYSA-N 482.584 5.020 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Br)nc3cc(C)[nH]c3c2=O)cc1 67237242 YHELXRYTLWXQKJ-UHFFFAOYSA-N 497.418 5.132 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1 67240016 CKKPVIROBBQDLK-UHFFFAOYSA-N 491.594 5.300 0 40 JKAB CCc1c(Br)c(N)c(Br)c2nc(-c3cc(Cl)ccc3Cl)oc12 73642746 SAMIZJNNMBLBPF-UHFFFAOYSA-N 464.972 6.471 0 40 JKAB CCOCCN(C(=O)Cn1c(COc2ccc(C)cc2)nc2ccccc21)c1c(C)cccc1CC 82086791 QNNXTUXGEJTDRU-UHFFFAOYSA-N 485.628 5.864 0 40 JKAB O=C(NOCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1)c1ccccc1 95947483 HBCNRPSACIRPHR-CCISDCSOSA-N 465.553 5.171 0 40 JKAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CC3)cc1 103083319 KLDVITLOKZPDBC-CIJMEZBMSA-N 482.605 6.530 0 40 JKAB O=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 103718522 QBTNFHJOACNOPO-SECBINFHSA-N 462.558 5.401 0 40 JKAB COc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccc(F)cc1 108059646 USBWABWMZYBIQJ-UHFFFAOYSA-N 497.735 6.283 0 40 JKAB CC(C)Cc1nc(CSc2nnc(COc3ccccc3F)n2[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)no1 109011481 QDTRFTUZTGDZPR-VJANTYMQSA-N 485.629 5.867 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1 214358505 YCBSPLNFABXJHY-BUVRLJJBSA-N 463.530 6.040 0 40 JKAB Cc1cccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222549114 DTWFUYVHUYYMNO-MHZLTWQESA-N 495.038 5.742 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1C 222789399 ZDEGXNMKZUXUKE-HHHXNRCGSA-N 490.619 5.234 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222970117 RFVXRTMHLJOOPB-SFHVURJKSA-N 479.448 5.793 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c1 222981721 VFJMVBSDYOXIAW-MRXNPFEDSA-N 451.394 5.013 0 40 JKAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223193785 SEADZLYPJVKIKC-XMMPIXPASA-N 452.957 5.145 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 223220353 YCBSYRWCBZTCIP-HSZRJFAPSA-N 475.098 6.243 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)C 223254255 LGRSQJXVHNCKHB-MOPGFXCFSA-N 489.454 5.283 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 223290940 WUJAGWVUNCPDOO-RBJSKKJNSA-N 472.629 5.400 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)COc2ccc3ccccc3c2Br)cc1C(C)C 223328621 YOEYXTQAPCLDHW-QGZVFWFLSA-N 470.407 6.299 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1C(C)C 223339633 FIQRCTGGTIPNPZ-OAQYLSRUSA-N 463.643 6.789 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)cc1 223467519 XQKOARFIFNLNII-PWUYWRBVSA-N 486.656 5.491 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 223657109 CNOOIWHKYLFHSL-QHCPKHFHSA-N 461.071 5.605 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223673639 OYWFXFYSTXSUHK-NRFANRHFSA-N 465.421 5.267 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Cl)cc1 223735680 DLXCMUVIKZGVRI-IBGZPJMESA-N 481.058 5.267 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 223763503 PJODQNWVQOLMCB-CUNXSJBXSA-N 460.593 5.231 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223847466 BBNVOLRUIGFUAI-VWLOTQADSA-N 491.503 6.773 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223937044 QROMCUYGOWDZHX-GOSISDBHSA-N 493.500 6.011 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223937254 SCSISRWAQNUSCE-KRWDZBQOSA-N 463.405 5.157 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1 223960200 RHWHCVOVQDZUPW-MOPGFXCFSA-N 473.421 5.041 0 40 JKAB Cc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224146258 OCEZXMNJIHTYPI-GOSISDBHSA-N 481.489 5.725 0 40 JKAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1COc1cccc(Cl)c1 224147084 GGGDCWXZKDELIU-UHFFFAOYSA-N 470.274 6.852 0 40 JKAB CC(C)(Cc1ccccc1)NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 224172070 HBYHVCWOBHFFMT-UHFFFAOYSA-N 471.022 5.057 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 224196897 VWLIMWLPAAPSJQ-ZEQRLZLVSA-N 479.436 6.665 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1COc1ccccc1C(C)C 224235632 PRTXZKGSCPJRBD-UHFFFAOYSA-N 467.565 7.442 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 224244196 GZBDHNQWXBQFTB-MHZLTWQESA-N 477.048 5.666 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)cc1C 224260553 IPFSXJZYZOABCG-FTJBHMTQSA-N 453.615 5.678 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)c1 224276919 XPXWRZJRNOFMCA-UIOOFZCWSA-N 454.599 5.675 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224281743 VPGOALKUEQOEAH-INIZCTEOSA-N 485.452 5.555 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C 224348587 YVIWJAWYCHKLKQ-SFHVURJKSA-N 493.475 5.859 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1 224356862 LXBKZHBSMOJEKU-WOJBJXKFSA-N 458.450 6.206 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1COc1ccccc1C 224379077 LTFUSXYEOJCTBV-UHFFFAOYSA-N 499.994 7.109 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224412410 KATWRBXEDUBREY-GOTSBHOMSA-N 459.502 5.356 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)C 224640070 GJESFMAXDDHFEU-RUZDIDTESA-N 450.623 5.098 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224920914 AKBVSXVCLHHICH-MHZLTWQESA-N 477.048 5.664 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224948461 CFSPYSZESUDFHK-HHHXNRCGSA-N 460.593 5.150 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225199983 NEAFABHPICAMGJ-IBGZPJMESA-N 487.438 5.003 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 225333470 XKWGIRLRPCMDQC-HXUWFJFHSA-N 490.258 6.176 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 225506473 MLWOQWHEVPMVLX-MUUNZHRXSA-N 490.619 5.378 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1OCC 225549455 IJSHVVMKWSOBKO-DHLKQENFSA-N 482.665 5.447 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)c1 225651654 OJJXESWCARETPC-RRPNLBNLSA-N 481.625 5.182 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4C)c3)s2)cc1 225652864 BGLWVMVPGYYREE-UHFFFAOYSA-N 499.017 5.528 0 40 JKAB CC(C)n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc2ccccc12 225709109 NZWHTIJVRPFOGP-RRPNLBNLSA-N 483.641 5.619 0 40 JKAB S=C(NCc1ccccc1)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1 225928684 AWHNCZHKDAJFNY-UHFFFAOYSA-N 467.598 5.318 0 40 JKAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4ON=C(c5ccc(Cl)cc5Cl)[C@@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1 247752965 UKVDKEJGRSWNGK-WHOODXFESA-N 477.347 5.321 0 40 JKAB COC(=O)c1ccc2c(c1)[C@H]1O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3C[C@@H]1[C@@](C)(CCC(C)C)O2 257200767 AEURSIZSHQYVFH-OXLGTBHWSA-N 487.637 5.764 0 40 JKAB CC(C)c1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(C(F)(F)F)cc3)N2)c1 257272136 NBFJKGMATDSQJQ-HVCNVCAESA-N 498.593 6.606 0 40 JKAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc(-c5cccc(F)c5)no4)C3)o2)c1 257310350 UESDSEYGDAULLX-LJQANCHMSA-N 461.493 5.088 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)C2)c1 260822877 BMRDZLVZBCTZLS-NRFANRHFSA-N 464.587 5.135 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 408551378 HMWDPCSHEORXLH-UHFFFAOYSA-N 463.386 5.186 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1NC(=O)c1ccc(C)cc1 408596887 TYJJYZLXWGNEFG-UHFFFAOYSA-N 498.910 5.729 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1Cl 408601382 GENLVPBBJCFCTD-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC(C)C)cc3)ccc2Cl)c(C)c1 408615692 CFRLXIZZVPOGQB-UHFFFAOYSA-N 472.994 5.797 0 40 JKAB COc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408644577 GVPMEFJLQUFOOI-UHFFFAOYSA-N 458.297 5.029 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2cccc(C)c2)cc1 408666071 NOYQKXQAHYGSAV-UHFFFAOYSA-N 474.557 5.640 0 40 JKAB O=C(Nc1ccc(F)cc1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Br)cc2)n1 408694020 HHBJFHKTBHRIDT-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3cc(C)ccc3C)nc2-c2ccc(Br)cc2)cc1 408699874 WRBWHGWWEXSSDF-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(Cl)cc1C(F)(F)F 408700321 DENYYOSWIOUOHN-UHFFFAOYSA-N 474.932 5.484 0 40 JKAB CCC[C@@H]1Nc2ccc(Br)cc2[C@@H](Nc2ccc(Br)cc2)[C@@H]1CC 408718149 MMFQWIOMUVOUSI-KPFFTGBYSA-N 452.234 6.985 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@@H](c4ccccc4)[C@@H]3C2=O)c(C)c1 408730075 FFLXXPAUAHDRRJ-IMYHUDGHSA-N 499.566 5.978 0 40 JKAB O=c1/c(=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)sc2nc3ccccc3n12 408731850 NKLIXIJKVAICIU-ANYBSYGZSA-N 495.607 6.582 0 40 JKAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(C)cc1 408780045 QWZOJCQGPWJEPX-YNMQQHPQSA-N 474.626 6.135 0 40 JKAB CCOc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1OCc1ccc(F)cc1 408990309 WXGIYLOXRGLFCJ-MTJSOVHGSA-N 496.332 5.910 0 40 JKAB CCCCOc1ccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)C(=O)O2)cc1 409006257 ZQJMGFPLIFVSPQ-BWAHOGKJSA-N 491.565 5.286 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)C1=O 409014976 RAXVYJGYXHWNFT-RVZJCZPVSA-N 460.393 6.171 0 40 JKAB CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1Cl 409054886 WDOWMPVVOFFLOS-BOPFTXTBSA-N 456.322 5.647 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)Cc2cccc(C)c2)cc1 409083055 RUUUMPKRPBBNPM-UHFFFAOYSA-N 476.520 5.152 0 40 JKAB CCOc1cc(CNc2ccc(CC)cc2)cc(Br)c1OCc1cccc2ccccc12 409114453 JRCRGJBGHUVMKV-UHFFFAOYSA-N 490.441 7.755 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409120832 UZGMMVREHQKGML-UHFFFAOYSA-N 490.419 5.763 0 40 JKAB COc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2)cc1 409121441 ZXDXBIYYESIHBH-UHFFFAOYSA-N 477.196 6.411 0 40 JKAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccc(F)cc4)c3)C2=O)cc1 409176102 HKKBCESWFSIXIU-BUVRLJJBSA-N 490.556 5.642 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1Br 409179363 MHAHCPKEDQDDHT-CAOOACKPSA-N 495.782 5.095 0 40 JKAB CCCc1sc(NC(=O)CCC(=O)c2ccc(C(C)C)cc2)nc1-c1ccc(Br)cc1 409207054 ZQJNVUATDAFDQQ-UHFFFAOYSA-N 499.474 7.250 0 40 JKAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)c(OCC)c1 409341128 CROJGPXMOWEVHO-KEBDBYFISA-N 474.966 5.121 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCCOc2ccccc2)c(OCC)c1 409375660 NQHUWEVHKWOQIZ-XMMPIXPASA-N 480.586 5.311 0 40 JKAB O=C(CSc1nc2cc3ccccc3cc2[nH]1)Nc1ccccc1I 409393205 VPEDLMCSTFXOAH-UHFFFAOYSA-N 459.312 5.052 0 40 JKAB CC(=O)N1CC2=C(C1=O)[C@H](c1cc(F)c(F)c(F)c1)c1cn(CCC(C)C)c3cccc(c13)N2 524732429 CLZLJHLXJBLQSS-JOCHJYFZSA-N 467.491 5.305 0 40 JKAB CCOc1ccc(F)cc1-c1cccc(CC2(C(=O)NC3CCN(C)CC3)CCC(OC)CC2)c1 643550501 IOWYUTBFJLCQHR-UHFFFAOYSA-N 482.640 5.220 0 40 JKAB O=C(CN1CCCCCCOc2ccccc2Oc2ncccc2C1)NCc1ccc(Cl)cc1 643575578 LYPRHHOKHZNVNK-UHFFFAOYSA-N 480.008 5.599 0 40 JKAB CC1(C)CCCN(CC(=O)NCc2cc(F)cc(F)c2)Cc2cccnc2Oc2ccccc2OC1 643575933 SNFMEPUHIZZVHI-UHFFFAOYSA-N 495.570 5.469 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)COc1cccc(N(C)C)c1 643582234 PACMYEUOJOVMTK-SANMLTNESA-N 487.644 5.579 0 40 JKAB O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 1560408746 LYNJDXGHOOXBBN-SFTDATJTSA-N 477.422 5.459 0 40 JKAB CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](Nc1cccc(-c3cnc4ccc(Cl)cn34)n1)CO2 2037845750 JQZAATHWYAYDMT-SFHVURJKSA-N 484.000 5.020 0 40 JKAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 686659 JMGGIDPNEILJKA-UHFFFAOYSA-N 479.433 6.038 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 709162 MMTGMHMDLJBRKN-IUODEOHRSA-N 461.296 6.164 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=O)c4ccc(I)o4)c3)nc2c1 722546 KUWOGCMQDHLMDG-UHFFFAOYSA-N 458.255 5.507 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccccc2OC)c1C 778424 WLVIPORBCIEKPC-UHFFFAOYSA-N 493.368 5.663 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccc(C)c1 832585 TYVYHWDNNTWTLZ-UHFFFAOYSA-N 454.905 5.676 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4)c(Cl)c3N2)cc1 866952 KYTLGBQNQYRXSM-HOTGVXAUSA-N 485.293 6.111 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)N(c1ccccc1)c1ccccc1 915761 HXTCIUQSWWOAIK-UHFFFAOYSA-N 482.565 5.749 0 40 JKAB CC(C)(C)[C@@H]1CCc2oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3c2C1 944096 XSDQVGQIZKDGDN-CYBMUJFWSA-N 452.403 6.691 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2-c2ccccc2)cc1 976868 OATLOJSRMSKPAM-UHFFFAOYSA-N 472.570 5.088 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)cc1 1069202 UQEJIELFKVZNJS-UHFFFAOYSA-N 455.400 5.409 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 1333598 PRGYECLIGVWUPQ-AREMUKBSSA-N 499.571 5.041 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=O)NCc3ccccc3)cc2c1 1335611 DIONTAHVSVQNJU-UHFFFAOYSA-N 475.976 5.492 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c(C)c1 1838590 JTEBMNMUUAWTNV-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc2nn(-c3ccc(F)cc3)nc2cc1C 1852257 CVEARLVSSJZSPZ-FPYGCLRLSA-N 471.319 5.835 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc(Cl)c1OCc1cccc(C)c1 2062415 CYPTWSGXCJWANI-XKZIYDEJSA-N 465.908 6.110 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1CCCOC 2074547 QVWDKFIFYNSRPV-UHFFFAOYSA-N 466.651 5.572 0 40 JKAB COc1ccc(-c2nc(C(=O)NCCc3ccc(Cl)cc3)cc3c2[nH]c2ccccc23)cc1OC 2114324 PYUCSSUWKZROPG-UHFFFAOYSA-N 485.971 6.026 0 40 JKAB biogenic COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(Cl)cc2Cl)cc1Cl 2258173 VFMSXZSIUHCSBV-UHFFFAOYSA-N 474.727 6.885 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)s1 2418164 DRTQODYNIPRMGG-IBGZPJMESA-N 469.925 5.385 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2Br)n1-c1ccccc1 2510497 WVWNJPVBJDMGPT-UHFFFAOYSA-N 493.430 6.044 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c(C)n1C[C@@H]1CCCO1 2662291 JJVQYGKEBXCDJP-FQEVSTJZSA-N 491.592 5.041 0 40 JKAB Cc1ccc(N(Cc2csc(-c3ccccc3)n2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 2663855 RVAKTEWRBWNOQG-UHFFFAOYSA-N 478.595 5.285 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(F)cc2)n2ncnc2N3)c(OC)c1OC 2707398 XUKVYBLFZXKJAH-ZEQRLZLVSA-N 486.503 5.003 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(-c3cc(Cl)ccc3Cl)n2)c(OC)c1 2733573 SCZXNDBLDAKHJB-UHFFFAOYSA-N 485.367 6.548 0 40 JKAB COc1ccc(C(=O)Nc2ccc3nn(-c4cccc(Cl)c4)nc3c2)cc1Br 2736954 UBKMHRRKVFDHNB-UHFFFAOYSA-N 457.715 5.097 0 40 JKAB C[C@@H](C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)n1nc(C(F)(F)F)c(Cl)c1C1CC1 2782138 GQPQLHBCZMCHEZ-QMMMGPOBSA-N 493.791 5.758 0 40 JKAB Cc1ccc(CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NC4CCCCC4)C(=O)N23)c(C)c1 2968034 BBCGGQRSKUYEIA-HSZRJFAPSA-N 474.630 5.034 0 40 JKAB O=c1c2cc(N3CCCCC3)ccc2nc(SCc2ccccc2F)n1Cc1ccccc1 2974104 HRSAVVQVQOYMMS-UHFFFAOYSA-N 459.590 5.867 0 40 JKAB COc1cc(-c2cc(C(=O)Nc3c(C)cc(C)cc3C)c3ccccc3n2)cc(OC)c1OC 3247739 RZAFGIWCVSOZHV-UHFFFAOYSA-N 456.542 6.105 0 40 JKAB Cc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1C 3272533 FBEPKUUEAPBQJN-UHFFFAOYSA-N 491.012 6.471 0 40 JKAB COC(=O)c1ccc(COc2ccc(/C=C3/N=C(c4ccc(Cl)c(Cl)c4)OC3=O)cc2)cc1 3322378 ODABHVGDIDMXQF-WSDLNYQXSA-N 482.319 5.704 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)Cc4cccc(C(F)(F)F)c4)cc3)sc2c1 3530113 KDKDFECBLCXWMI-UHFFFAOYSA-N 484.499 6.015 0 40 JKAB COc1ccc([C@@H](C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 3615600 FLFMOSHOPSIWOT-TUAJAVAISA-N 486.568 5.399 0 40 JKAB COc1ccc(-c2csc(-n3nc(-c4ccc5ccccc5c4)cc3C(F)(F)F)n2)cc1 3766615 LDXMNYCSEJLSDD-UHFFFAOYSA-N 451.473 6.843 0 40 JKAB COc1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1OC 6162844 HUIIPTSKQQJIHA-UHFFFAOYSA-N 472.397 6.551 0 40 JKAB CCCC[C@H](CC)CNC(=O)CSC1=N/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1C 8438505 ZGGUMDLHBAJZCV-KPYNCUPYSA-N 456.439 5.228 0 40 JKAB COC(=O)c1ccc(-c2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C(C)(C)C)C5)o2)cc1 8442234 ZEVPIYAYTPUAKV-MRXNPFEDSA-N 462.571 5.849 0 40 JKAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccccc3C)c2=O)cc1 8594222 UQJAYTBNMZILGK-UHFFFAOYSA-N 455.558 5.132 0 40 JKAB CSc1cccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(c3ccccc3)C(C)C)CC2=O)c1 8753126 JWOSUZIOOLOFCN-OAQYLSRUSA-N 498.652 5.720 0 40 JKAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(C)c4C)C3)nc3ccccc32)cc1 8758144 IYSKHMKSQAHQIS-OAQYLSRUSA-N 455.558 5.261 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1 8767585 OIMXFKRXDJZJFT-BIIKFXOESA-N 483.753 5.497 0 40 JKAB CC[C@@H](C)NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O 8789962 ZZCCEZNRXCPJOI-BOVDGQEDSA-N 492.579 5.179 0 40 JKAB biogenic CCOc1ccccc1NC(=O)[C@H](Sc1nnc(-c2ccccc2Cl)n1C)c1ccccc1 8824112 SBFCPGNVWNQJJF-JOCHJYFZSA-N 479.005 6.006 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1 8835573 QJAFIZPDYHUYSE-UHFFFAOYSA-N 483.977 5.126 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)cc2C)cc1OCCC 8867926 WTQMKXKDVBYIEK-UHFFFAOYSA-N 459.930 5.294 0 40 JKAB CCCCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1 8886832 BZEMXRLLGOZHTG-MUUNZHRXSA-N 471.557 5.009 0 40 JKAB COc1ccc([C@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCC2)cc1 8916983 JTYDAELQQFQSRD-FQEVSTJZSA-N 457.368 5.079 0 40 JKAB O=C(COc1ccc(Cl)cc1)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12 8923982 JPXVUEPEXPFGLU-UHFFFAOYSA-N 454.954 5.915 0 40 JKAB COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1OC 8989806 ZISXCMXWHLHYNF-FQEVSTJZSA-N 482.030 6.898 0 40 JKAB CCOc1ccccc1NC(=S)NC(=O)c1cc2ccccc2c(Br)c1OC 9064817 HPHNOLANTDKTKU-UHFFFAOYSA-N 459.365 5.136 0 40 JKAB COc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2ccc(Br)cc2)cc1O 9129633 UDFDLJSCRHWMEW-UHFFFAOYSA-N 494.345 5.574 0 40 JKAB biogenic CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccccc2F)s1 9216161 HOJGEHSGHXAIGK-LJQANCHMSA-N 469.925 5.385 0 40 JKAB COc1cccc(NCc2nnc(SCc3cc(=O)n4c(C)cccc4n3)n2C2CCCCC2)c1 9222610 WXSCYAUGIMKFSR-UHFFFAOYSA-N 490.633 5.013 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cc(Cl)ccc2C)cc1 9236982 LQKAELDPUDCTSE-YADHBBJMSA-N 492.004 5.313 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(C)c2)c1 9250122 BTYICZRCQMOCMJ-UHFFFAOYSA-N 465.575 5.007 0 40 JKAB CC[C@H](c1nnc(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1-c1ccc(OC)cc1)N(C)C 9338517 IVPRRDYSEMNELQ-VGOFRKELSA-N 477.634 5.442 0 40 JKAB O=C(Nc1c(C(=O)Nc2ccc(F)cc2)oc2ccccc12)c1ccccc1Br 9413978 VXHMYUCPTQLVDU-UHFFFAOYSA-N 453.267 5.839 0 40 JKAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2)cc1C 9445332 FBMPHRFIIJINFY-UHFFFAOYSA-N 469.632 5.100 0 40 JKAB COC(=O)N1CCc2c(sc(NC(=O)c3ccc4ccccc4c3)c2-c2nc3ccccc3s2)C1 9446593 ZGEOAXDKPXWEJH-UHFFFAOYSA-N 499.617 6.555 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2Cc2ccco2)cc1 9479195 CSZMYIMRDWFWGG-UHFFFAOYSA-N 460.603 5.968 0 40 JKAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1cc(Cl)cc(Cl)c1 9597069 IYQZNBLAAVWLEE-UHFFFAOYSA-N 496.379 5.071 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1NC(=O)c1ccccc1F 10060030 UDPOLYHDULIOKO-UHFFFAOYSA-N 492.528 5.680 0 40 JKAB Cc1ccc(-c2nnc(SCCC(=O)Nc3cc(C)on3)n2-c2ccc(Cl)cc2)cc1 10274921 PFMWNDJLLJBZCG-UHFFFAOYSA-N 453.955 5.313 0 40 JKAB COc1cc(OC)c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1Cl 11018106 WBPUTUBYKNZIMX-UHFFFAOYSA-N 483.981 5.163 0 40 JKAB COc1cc2c(cc1NC(=O)COC(=O)c1ccc(C)c(NC(=O)c3ccco3)c1)oc1ccccc12 11284511 SYJGSNVDMMEYSQ-UHFFFAOYSA-N 498.491 5.544 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)N1CCSc2ccccc21 12105689 MUGQACVZCXYUIP-UHFFFAOYSA-N 458.612 5.089 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(NC(=O)[C@H](CC)Oc2ccc(C)cc2)cc1 12137394 WZZVREXIHLTTLN-UIOOFZCWSA-N 460.574 5.896 0 40 JKAB CCCOc1ccc(NCCC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 12411342 FPXTVRIKUPRGEE-UHFFFAOYSA-N 452.576 5.270 0 40 JKAB Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H](C)CCCC(C)C)nnc23)c1 12610223 XLJOLBVTDWIKAV-FQEVSTJZSA-N 491.661 5.073 0 40 JKAB CCOc1ccc(Oc2ccc(NC(=O)c3ccccc3NC(=O)c3cccc(C)c3)cc2)cc1 12643912 MKMCHJZOILVWEJ-UHFFFAOYSA-N 466.537 6.691 0 40 JKAB O=C(NCc1ccc(C(=O)N2CCCC2)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 12767001 OXOCSSQCXSDSMP-UHFFFAOYSA-N 484.987 5.359 0 40 JKAB CCc1c(C)sc2nc(S[C@H](C)C(=O)NCc3ccco3)n(-c3cccc(C)c3)c(=O)c12 12783818 DSXVJUPNXOWREM-MRXNPFEDSA-N 467.616 5.016 0 40 JKAB Cc1cc(-n2c(C)cc(C(=O)CSc3nc(COc4ccc(Cl)cc4C)n[nH]3)c2C)no1 13015059 UFHJIBHQQFNOHM-UHFFFAOYSA-N 471.970 5.024 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3C[C@H](C)O[C@H](C)C3)n2-c2ccccc2C(C)C)cc1 13098639 XFTGJMLBHKQSLO-BGYRXZFFSA-N 464.635 5.094 0 40 JKAB CC[C@@H](c1nnc(S[C@@H](C)C(=O)c2ccc(Br)cc2)n1Cc1ccccc1)N(C)C 13115742 PAEHXWAEMSXLND-JXFKEZNVSA-N 487.467 5.465 0 40 JKAB CCCOc1ccc([C@@H]2NC[C@H](c3cccc(OC)c3OC)c3c2[nH]c2ccccc32)cc1OC 13145652 QVDFNNCSZWTCHY-ZBLYBZFDSA-N 472.585 5.807 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(C)cc2)C(=O)Cc2cccs2)c1 13497949 DNYKLYYGRJJNPR-HHHXNRCGSA-N 476.642 5.437 0 40 JKAB COC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13498231 YDNZCICMISXBNK-AREMUKBSSA-N 490.625 5.219 0 40 JKAB COc1ccc(CCN(Cc2cc3cc(C)cc(C)c3nc2Cl)C(=O)c2cccc(OC)c2)cc1 13562004 NOFKOKUONMUCKC-UHFFFAOYSA-N 489.015 6.407 0 40 JKAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)Nc3ccccc3)cc2)cc1 13585485 JPTMJPMSBCCQTP-UHFFFAOYSA-N 486.593 5.408 0 40 JKAB Cc1cccc(CCCNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1 13668805 KTJPKSIIRUBDMV-UHFFFAOYSA-N 491.440 5.246 0 40 JKAB COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 13937371 QOECVFCASYJTSQ-UHFFFAOYSA-N 482.414 5.612 0 40 JKAB COc1cc(C)c(NC(=O)[C@H]2CCC(=O)N(c3ccc(C)cc3)[C@@H]2c2ccccc2OC)cc1OC 14119056 KHDWQKKXHITWMS-RBISFHTESA-N 488.584 5.452 0 40 JKAB CCc1ccc2oc(-c3ccc(C)c(NC(=O)c4cc(Cl)cc(Cl)c4OC)c3)nc2c1 14272395 RYWZVGXLFVPDDY-UHFFFAOYSA-N 455.341 6.933 0 40 JKAB CCN(CC)c1ccc(NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)cc1S(=O)(=O)Nc1ccccc1OC 14356482 MJQAJGZBMKPXHA-ZCNNSNEGSA-N 485.650 5.107 0 40 JKAB O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14397194 ZLOXMGVYXUMJJA-UHFFFAOYSA-N 462.930 5.078 0 40 JKAB Cc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)Nc3ncc(Cl)cc3Cl)c3ccccc3n2)c(C)c1 15280176 XXPGXMPWUKWQKS-MRXNPFEDSA-N 494.378 6.404 0 40 JKAB COc1cc(CNCc2ccccc2Cl)cc(Br)c1OCc1ccc(F)cc1 16195540 YSQSKETZJKFHQP-UHFFFAOYSA-N 464.762 6.119 0 40 JKAB COc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1Cl 16195784 PRBYXILXBZVRDE-UHFFFAOYSA-N 490.781 5.709 0 40 JKAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccccc1N1CCCCC1 16282007 YDCYMEJVDGGMNY-UHFFFAOYSA-N 482.216 5.528 0 40 JKAB Cc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3cc(C)ccc3C)c2=S)cc1 16769137 YWGSJBMNCOHQMG-UHFFFAOYSA-N 458.587 5.546 0 40 JKAB COc1ccc(-c2nn(CC(=O)N(c3ccccc3)C(C)C)c(=S)n2-c2ccccc2C)cc1 16769277 YHGMTQUFIBFERI-UHFFFAOYSA-N 472.614 5.829 0 40 JKAB COc1cccc(-n2c(SCC(=O)OCc3ccccc3)nnc2-c2c[nH]c3ccccc23)c1 16960662 XXHXBUCBCSAMLD-UHFFFAOYSA-N 470.554 5.260 0 40 JKAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4cccs4)nn32)cc1 17307567 SBLGPEFVJSALAZ-HSZRJFAPSA-N 487.585 5.342 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1 18066550 VCCDHZOMQAAVQE-KSEOMHKRSA-N 458.945 5.666 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccccc1 19856369 XRFBZOBENFBMJA-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N[C@@H](C)c1ccc(Cl)cc1 20022092 JWOURZGNNHNRPL-IBGZPJMESA-N 499.032 5.046 0 40 JKAB CCc1cccc2c(/C=C3\N=C(S)N(CC)C3=O)cn(Cc3ccc(Br)cc3)c12 20058675 FQGBDINQDUUYAO-NDENLUEZSA-N 468.420 5.503 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(-c4ccc(CO)o4)ccc3Cl)o2)cc1Cl 20145495 DPWDVFXXDDQSLO-YRNVUSSQSA-N 468.336 6.966 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3)nc2c1 20353326 UUSTXPIIRCAGRT-SFHVURJKSA-N 479.605 7.288 0 40 JKAB Cc1ccc(-c2nc(CSc3nc4c(oc5ccccc54)c(=O)n3CCC(C)C)c(C)o2)cc1 21658256 NRWUXZYUMUOIRN-UHFFFAOYSA-N 473.598 6.753 0 40 JKAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 22528168 OIRKACYUUUWUHU-SFHVURJKSA-N 456.995 5.557 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1 22534639 ONZRPYACYJCHOZ-HNNXBMFYSA-N 452.913 6.818 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2C)c1 22564572 JYBNDVMGARFAHV-UHFFFAOYSA-N 457.599 6.670 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CN(Cc1ccco1)S(=O)(=O)/C=C/c1ccccc1 23175174 QVWXJAFFBCBYHE-BMRADRMJSA-N 480.630 5.968 0 40 JKAB Cc1ccccc1NC(=S)N[C@H](C)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182480 DICSQDSHNMSUBB-NTKDMRAZSA-N 468.667 5.434 0 40 JKAB Cc1sc2ncnc(Sc3ccccc3C(=O)NC(c3ccccc3)c3ccccc3)c2c1C 23989502 DJTUTBVNHKBIAB-UHFFFAOYSA-N 481.646 6.979 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C(=O)N1CCCC1 26115136 LEFLLIXYGSFYGM-UHFFFAOYSA-N 478.945 5.118 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(C2CCCCC2)C[C@@]1(O)C(F)(F)F 32100817 RPEZYVZMVAXAHP-ADLMAVQZSA-N 453.288 5.180 0 40 JKAB Cc1ccc(-c2nc(NC(=O)COc3ccc(F)cc3)sc2NC(=O)c2ccco2)cc1 32624627 VIPIEDXTSJWVCW-UHFFFAOYSA-N 451.479 5.120 0 40 JKAB Cc1ccc(C(=O)CSc2nc3cc(C(=O)NCCC(C)C)ccc3c(=O)n2CC(C)C)c(C)c1 32944460 DRNJNFAZISXCBK-UHFFFAOYSA-N 493.673 5.420 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 34718246 VQCCJRZTZHWANE-QFIPXVFZSA-N 483.977 5.125 0 40 JKAB O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 35241256 AGRBXYOKGGLLPH-KUXCXQDQSA-N 470.528 5.238 0 40 JKAB O=C1C[C@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2)=C(SCC(=O)Nc2ccccc2)N1 35682039 CTEKGHGLTJCSML-HXUWFJFHSA-N 492.000 5.166 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](CC(C)C)c3ccccc3)ccc2Cl)c1 44844970 VLKAIOZJHVZEKV-HSZRJFAPSA-N 471.022 5.966 0 40 JKAB CC(C)COc1cccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)c1 57316397 XEYLZIKDSUJMLE-UHFFFAOYSA-N 487.419 5.548 0 40 JKAB Cc1cccc(C)c1NC(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 57486958 SMFULGCRFATRAF-UHFFFAOYSA-N 456.424 5.359 0 40 JKAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 59557302 NAIRTXPWWJSAET-UHFFFAOYSA-N 464.009 5.458 0 40 JKAB CSc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1 67292563 MFDHNHNNYNMUKM-QEQSUZCXSA-N 473.392 5.058 0 40 JKAB Nc1c(Cl)cc(-c2nnc(-c3cc(Cl)c(N)c(Br)c3)o2)cc1Br 73634488 YFXDZIGVZOEXFC-UHFFFAOYSA-N 478.959 5.400 0 40 JKAB O=C(c1ccc(Br)s1)N(C[C@H]1CCCO1)c1nc2c(C(F)(F)F)cccc2s1 77099415 SQEGEQKXTYLZJD-SNVBAGLBSA-N 491.354 5.965 0 40 JKAB COc1ccc([C@H]2CC(c3cccc(Br)c3)=N[C@@H](c3ccc(Cl)cc3)N2)cc1 80324769 KCCCROABWFVQOV-GGAORHGYSA-N 455.783 6.334 0 40 JKAB C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 84001974 BSFZEHVOBUVXQL-OLZOCXBDSA-N 486.325 5.262 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2coc3ccc(C)cc3c2=O)cc1 85879185 DSZYJMVYZVMKCX-KRWDZBQOSA-N 496.471 5.030 0 40 JKAB biogenic COc1ccc2cc([C@H]3CC(c4cccc(C)c4)=NN3C(=O)c3cccc(F)c3)c(Cl)nc2c1 89669222 QHCYFJFWUWQWNR-RUZDIDTESA-N 473.935 6.336 0 40 JKAB O=C(COc1ccccc1Cl)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 96398747 GYOIJOBFHJTURY-OLGBWWKPSA-N 469.031 6.665 0 40 JKAB CCN1C/C(=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c2nc3ccccc3c(C(=O)O)c2C1 96767621 XOFUYBXWYRKFER-RGEXLXHISA-N 472.545 5.208 0 40 JKAB O=C(Nc1ccccc1)c1ccccc1S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 100879521 HRCWQLQQBBVWPN-FQEVSTJZSA-N 481.371 5.126 0 40 JKAB C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 101192702 USJAKYHNGIVAAA-SHUKQUCYSA-N 458.887 5.739 0 40 JKAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OCC(=O)c4ccc(OC(=O)c5ccccc5)cc4)cc3)C(=O)[C@@H]2C1 102513188 RJFYFHWNZOQVOT-WGURPXDASA-N 497.547 5.093 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(C)cc1 102985367 BGUIUABQNYMYKF-UKJJDJLKSA-N 478.636 8.125 0 40 JKAB CC(=O)OC/C=C(/C)C[C@H](/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1 104196110 SZFVBHITSFXTKL-QKJWSTEJSA-N 470.675 6.758 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2)cc(Cl)c1OCc1cccc(Cl)c1 107033083 MAVXLMXJHJIWGU-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118926927 YVXZAWFNDQLXBU-FWBASRFUSA-N 492.788 9.333 0 40 JKAB CC(=O)O[C@H]1C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CCC12OCCO2 119174462 GFUNUEKYZAURLO-GDJIJYMWSA-N 486.737 7.313 0 40 JKAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3c(C)cccc3C)cc2)cc1 139016270 KEVGXLFUCSVVBZ-UHFFFAOYSA-N 476.529 5.005 0 40 JKAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(Cl)cc1 214344973 ZXGSXXYHIRSZTJ-YDZHTSKRSA-N 483.948 6.303 0 40 JKAB O=C(CSC1=N/C(=C/c2cccnc2)C(=O)N1c1ccccc1)Nc1ccccc1OC(F)(F)F 215751797 VIRZQNYCHMKOQJ-CPNJWEJPSA-N 498.486 5.096 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 222692121 BFHCHRBCEALGGH-HSZRJFAPSA-N 493.475 6.002 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)c(Br)c1 222700104 NCMBOOQQTRVOBU-GOSISDBHSA-N 489.454 5.031 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 222787811 MOOZKQRNLKTSCX-HSZRJFAPSA-N 489.830 5.575 0 40 JKAB CCOc1ccccc1N(Cc1ccc(C(=O)N[C@@H](C)c2ccc(CC)cc2)cc1)S(C)(=O)=O 222854710 LZNVKIZJSXORQR-FQEVSTJZSA-N 480.630 5.105 0 40 JKAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1Cl 222944587 MPSZSJDSXFXHLR-UHFFFAOYSA-N 481.788 5.651 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 223310823 UVDVXYYLEHNAKP-JOCHJYFZSA-N 495.516 6.257 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223391148 IENMBGNFIUJCGZ-DEOSSOPVSA-N 469.412 5.312 0 40 JKAB O=C(NCc1ccncc1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223436126 NYVRGOZYCLBSQE-MUUNZHRXSA-N 499.998 5.200 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223715458 XGTIHRCQTPYIOI-WXVAWEFUSA-N 460.593 5.313 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 223857974 IURZOGGVCFSXQG-QHCPKHFHSA-N 495.516 6.508 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224123552 ZYPKRFXZOKZYND-KRWDZBQOSA-N 477.468 5.182 0 40 JKAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 224196336 UJXSCJFEIMDXQU-ZEQRLZLVSA-N 462.981 6.150 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC2CCCC2)cc1OCC 224275732 FNFMUTSTZHXRMJ-SANMLTNESA-N 494.676 5.591 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224287747 APQOPIBIPCCLRZ-HHHXNRCGSA-N 486.656 5.545 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 224408039 TXMQMVRESUFEKD-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 224475408 JGGVFJHISUPLKM-NRFANRHFSA-N 465.421 5.439 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 224477256 DMYYGGDQHUNHTQ-DEOSSOPVSA-N 491.459 5.855 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c5c(cccc35)CC4)Oc3cc(C)ccc32)cc1 224508869 VWYUIJFPKUFGTN-MHZLTWQESA-N 498.604 5.150 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 224795191 PBUZNZONJZHTCA-UHFFFAOYSA-N 474.667 5.143 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 224907333 NQJIMAFBCPJVSU-MHZLTWQESA-N 460.618 5.361 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)o2)cc1 224917188 IAWKPCZXFPDZHY-DQEYMECFSA-N 487.556 5.753 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1C 224920827 YCCOLNBRWDGJEF-IBGZPJMESA-N 491.459 5.855 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224980285 VQSBOBXGNNHAKI-FQEVSTJZSA-N 473.082 5.731 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 225048229 PULPLDDCNBZWJS-VQTJNVASSA-N 461.071 5.853 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c(C)n1C 225127750 JIKLLIWRTQKGLF-XZOQPEGZSA-N 482.053 5.462 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 225247949 UBJHKOFUZCDMQT-HSZRJFAPSA-N 491.459 5.937 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225362198 UQHMMGYPMFDWCR-HXUWFJFHSA-N 490.258 6.176 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2cccnc2)N1c1ccc(OC2CCCC2)cc1 225365921 XSTGUDIZRITAMA-NSOVKSMOSA-N 495.652 5.825 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 225613457 UPNNWLBDCUKSGE-VFNWGFHPSA-N 469.840 5.911 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 225687443 KHRHAMMPQXPHIC-AOMKIAJQSA-N 499.866 6.056 0 40 JKAB CC1(C(=O)Nc2ccc(OC(F)(F)F)cc2)COC(c2ccc(Br)cc2)OC1 225918741 VEBSSEHEIBMGKW-UHFFFAOYSA-N 460.246 5.038 0 40 JKAB COc1cccc(C(=O)N2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCCCC3)C2)c1 257256477 KLQSBTBDVXMYJX-NDEPHWFRSA-N 499.051 5.361 0 40 JKAB CN(CCCc1nc(N2CCC[C@@H]2c2ccc(Br)cc2)ncc1C(=O)O)c1ccccc1 257256696 KMMKJZLQLYXYDF-HSZRJFAPSA-N 495.421 5.348 0 40 JKAB O=C(Cc1ccccc1)N[C@H](C[C@H]1CCCCN1Cc1ccc(Cl)c(Cl)c1)c1ccccn1 257291662 QICCAYUAOKFJOQ-ATIYNZHBSA-N 482.455 6.233 0 40 JKAB O=C(N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1)C1(c2ccccc2F)CCOCC1 257301900 SALOOKMLZZJRTQ-HSZRJFAPSA-N 465.956 5.348 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(Cl)c(Cl)c2)cc1 408549371 YJWNQHUIFGPSOK-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408555922 XRFZGLYRIIYQFE-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1OC 408576484 WCBTXJRCSQQERZ-KRWDZBQOSA-N 499.032 5.449 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1 408579726 ONPSQMSGABYSAY-UHFFFAOYSA-N 483.804 5.789 0 40 JKAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 408642731 FCSJOJXZFCBJNI-DBXWQHBBSA-N 487.383 5.187 0 40 JKAB CCOc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)cc1 408694685 LTSZHRXNZHFZMW-UHFFFAOYSA-N 453.329 5.892 0 40 JKAB O=C(Nc1ccccc1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704984 WRCSUBYRLKPJCR-QHCPKHFHSA-N 457.382 6.020 0 40 JKAB CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 408737043 LFMVGFJUYLSHOE-NRFANRHFSA-N 497.020 5.877 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408971914 LWYWZOWVGWPNMO-UHFFFAOYSA-N 471.022 5.601 0 40 JKAB CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)N(C)C1=S 409030704 HNHBTZNEAYKKCZ-YVLHZVERSA-N 495.826 5.110 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)N1CCOc1ccc(F)cc1 409051047 HINLQDYFGHJGJI-HAHDFKILSA-N 467.493 5.659 0 40 JKAB CCOC(=O)c1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)NC2CCCCC2)c1C 409109699 JLVQFFVQFZUPHF-UHFFFAOYSA-N 472.651 5.451 0 40 JKAB Cc1cccc(NCc2cc(Br)cc(Br)c2OCc2cccc(F)c2)c1 409119129 QVNUWYATGGZUBC-UHFFFAOYSA-N 479.187 6.850 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2)cc1 409148623 YXKYBAPPBDGKBT-HZHRSRAPSA-N 464.587 5.629 0 40 JKAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3c(Cl)cccc3Cl)cc2)N2NC=NC2=N1 409176948 BYWXMGIKNJKHAX-JOCHJYFZSA-N 487.387 5.449 0 40 JKAB O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2)N1CCN(Cc2ccccc2)CC1 409181363 BRYJDHGMPFOQER-BISLIJSISA-N 477.652 5.941 0 40 JKAB COc1cc(CNc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Br)cc1 409182162 IRDZSPMZONLJHB-UHFFFAOYSA-N 467.190 6.956 0 40 JKAB Cc1nc(S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)O)n[nH]1 409191768 MULIOOGSWBQESF-OCKHKDLRSA-N 459.358 5.641 0 40 JKAB Cc1sc(NC(=O)CCC(=O)c2ccc(Br)cc2)nc1-c1ccc(Cl)c(Cl)c1 409196720 WKRPECIBTWOTLX-UHFFFAOYSA-N 498.229 6.789 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O 409212606 RIDMROBQWOVJSE-BFTVFPACSA-N 482.989 5.721 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 409219413 QFRDVBOPZNJSNW-GJUHEBOISA-N 462.930 5.331 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1OCC 409352066 YJTLQVOFMYJIQR-HMAPJEAMSA-N 468.575 5.166 0 40 JKAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 409361641 QZKPAOGGLIBQEB-BDFKGGEMSA-N 460.555 5.692 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccc(OC)cc3)n2)sc2c1CCCC2 409386278 RYAPXRLQVDPIHH-UHFFFAOYSA-N 497.642 5.308 0 40 JKAB Cc1cccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 409412018 PTSZTRKDQDAZNX-UHFFFAOYSA-N 497.060 5.325 0 40 JKAB Cc1nn(C)cc1NC(=O)COc1cccc([C@@H]2OC[C@@H](c3ccc(F)cc3)C[C@H]2C(C)C)c1 585293471 XUOHLHGOKYRDED-DDZLNHKNSA-N 465.569 5.403 0 40 JKAB CN(CCCC(=O)N1CCCC[C@@H]1c1nc(=N)[nH]cc1-c1ccc(Cl)cc1)c1ccccc1 2037834779 NQZTZJAAPJMPPF-HSZRJFAPSA-N 464.013 5.180 0 40 JKAB COC(=O)c1c(NC(NC(=O)c2ccco2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCCC2 721348 HTNWBISPHUUTTA-UHFFFAOYSA-N 498.445 5.450 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCc3ccccc3)cc2c1 879316 UVCGVELYZDZFEV-UHFFFAOYSA-N 471.626 5.046 0 40 JKAB COc1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 884679 GDMTTXGUNVAOMG-UHFFFAOYSA-N 463.628 5.614 0 40 JKAB Cc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1 922491 DAVRCMYMOLYAJC-SANMLTNESA-N 462.615 5.528 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 931509 RBUFSRCYNICLJK-UHFFFAOYSA-N 459.590 5.992 0 40 JKAB COc1cccc(NC(=O)CSc2nc3scc(-c4ccco4)c3c(=O)n2-c2ccccc2)c1 1106295 KOVNGBYNYHUQTJ-UHFFFAOYSA-N 489.578 5.447 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2)cc1 1223779 DHSKOCSRQNSENL-UHFFFAOYSA-N 460.559 5.078 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1 1325986 SAJWDJFJQCROHE-XMMPIXPASA-N 462.663 5.137 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)c(F)c2)o1 1333618 LYTIJQFKICTIJZ-DEOSSOPVSA-N 454.567 5.473 0 40 JKAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1 1467367 BIFSAIJLBJPWKD-QHCPKHFHSA-N 471.948 5.535 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)c2)c(C)c1 1785698 IPRIQENVGIXUBU-UHFFFAOYSA-N 473.960 5.030 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(C)c(Cl)c4)c3)nc2c1 1863258 DOQTUYPJAVPQKT-AWEZNQCLSA-N 453.369 7.876 0 40 JKAB CCCCCCn1c(O)c(C(=O)Nc2ccc(C(=O)OCCC)cc2)c(=O)c2ccccc21 2059143 OYOPORPAZAOMKB-UHFFFAOYSA-N 450.535 5.107 0 40 JKAB Cc1cccc(NC(=O)c2cccc(NC(=O)[C@H](C)c3cccc(C(=O)c4ccccc4)c3)c2)c1 2069899 MJRPEAFVIHRJSR-OAQYLSRUSA-N 462.549 6.221 0 40 JKAB O=C(N[C@@H](OC[C@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc(Cl)c1 2137026 DWGJOEKNMCQDLE-KYJSFNMBSA-N 454.225 5.047 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1 2225431 YAIKTRWNOFEPKL-UHFFFAOYSA-N 461.543 5.506 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3cccs3)sc2c1 2242046 IFJZGFZZFCONAH-FQEVSTJZSA-N 460.536 5.531 0 40 JKAB CCCCCCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2263431 HPFQDCWEJBJTJO-UHFFFAOYSA-N 476.577 5.164 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OC)c(COc3ccccc3F)c2)cc1 2272099 UODHGCATDREVSD-MUUNZHRXSA-N 484.527 6.193 0 40 JKAB COC(=O)c1ccc(N[C@@H](c2ccc(Cl)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 2305976 IBFMVIUXKVRFMR-DEOSSOPVSA-N 461.949 5.126 0 40 JKAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 2325338 NRUCRDOKPZNTTH-UHFFFAOYSA-N 490.803 6.020 0 40 JKAB C[C@@H](NC(=O)c1c(N)n(Cc2ccc(Cl)cc2)c2nc3ccccc3nc12)c1ccccc1 2331075 IYGZBJUKCLNCLG-MRXNPFEDSA-N 455.949 5.359 0 40 JKAB CN(C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)C1CCCCC1 2333595 ZRMXNHWEZJSJNQ-FUHWJXTLSA-N 475.342 6.255 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccc(F)cc3)ccc2c1=O 2428071 XEVPUBGJQUWYNZ-UHFFFAOYSA-N 458.363 5.846 0 40 JKAB biogenic C[C@H]1CCc2sc3c(c2C1)c(=O)n(-c1ccc(Cl)cc1)c1nnc(SCc2ccccc2)n31 2438577 HPWHCDCQAGDLSK-HNNXBMFYSA-N 493.057 6.165 0 40 JKAB Cc1ccc(C(=O)c2c(NC(=O)COC(=O)C3C[C@@H]4CCC[C@@H](C3)C4=O)sc3c2CCCC3)cc1 2648161 HEBTWHHTVXXBJU-OALUTQOASA-N 493.625 5.043 0 40 JKAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(C)c2)cc1 2717624 UKBPZHJYZJZERY-DEOSSOPVSA-N 478.614 5.396 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(C)cc4C)cs3)c3ccccc3n2)c(OC)c1 2737715 ISIXOECTOJDMKV-UHFFFAOYSA-N 495.604 6.912 0 40 JKAB CCc1sc2nc(SCc3ccc(C(=O)OC)o3)n(Cc3ccc(C)cc3)c(=O)c2c1C 3287764 LDELUKDWBRODII-UHFFFAOYSA-N 468.600 5.357 0 40 JKAB COc1ccc(OCc2nnc(SCc3cccc(OC)c3)n2-c2ccccc2F)cc1 3289340 QKTIYHMHJWVVAW-UHFFFAOYSA-N 451.523 5.295 0 40 JKAB CCCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2c(F)cccc2Cl)C1=O 3769449 IJXLYOFEXFRDKB-LPYMAVHISA-N 455.938 6.658 0 40 JKAB O=C(c1ccccc1)C(Nc1ccc(Br)cc1)Nc1ccc(Br)cc1 4822707 NDSNCENRGYAOQP-UHFFFAOYSA-N 460.169 5.945 0 40 JKAB C[C@@H](COc1ccccc1)Cn1cc(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc21 8426206 DKQQQAGETHSKNA-APQFFPOMSA-N 465.578 5.127 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3ccco3)C2)cc1 8769489 MPDZVYJQCYPGFL-RUZDIDTESA-N 480.955 6.908 0 40 JKAB CC(=O)N(C(C)=O)c1ccccc1/C=C/c1nc2c(C(F)(F)F)cccc2c2c1CCS2 8782183 AALBLXLMAPFFEQ-ZHACJKMWSA-N 456.489 5.972 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2)cc1 8833044 AXFCRTLXACCXJI-UHFFFAOYSA-N 498.402 5.145 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1 8835310 FHPABBOMZWACJA-UHFFFAOYSA-N 479.989 6.407 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)cc1 8900376 DXGWYNAVSZFCBC-FQEVSTJZSA-N 485.632 6.106 0 40 JKAB O=C1N[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 8915520 YRCMRBVJGRBASF-HGHGUNKESA-N 499.272 5.357 0 40 JKAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OCc4ccccc4Cl)cc2)N3)C1 8921363 VBVPSUSFSSWITB-JOCHJYFZSA-N 498.004 5.924 0 40 JKAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccc(Cl)cc1Cl 8923728 OGAUVYVVFNDPQR-QHCPKHFHSA-N 495.189 6.308 0 40 JKAB COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(Sc3nc4ccccc4s3)n2)cc1 8932155 WWDJNUJLXRKUJR-UHFFFAOYSA-N 488.598 6.137 0 40 JKAB C[C@@H](Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)C(=O)Nc1ccc(F)c(F)c1F 8943552 GKTDGHODLJMERX-SSDOTTSWSA-N 496.388 6.507 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)cc1OCC 8959279 QFDYFJGYGKZHIC-UHFFFAOYSA-N 468.594 5.534 0 40 JKAB Cc1ccc(C(=O)N(c2ccccc2)[C@@H]2C[C@@H](C)N(C(=O)c3ccc(Cl)cc3)c3ccccc32)cc1 9034155 UNZYRMPAIRDGGS-KPURRNSFSA-N 495.022 7.476 0 40 JKAB Clc1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)cc1 9088188 CHGJJBHVCMUZNW-QHCPKHFHSA-N 460.924 6.884 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 9095284 JCILOWRQHNRVKP-FQEVSTJZSA-N 482.911 5.304 0 40 JKAB COc1cc(C(=S)N2CCN(c3ccc(F)cc3)CC2)ccc1OCc1ccc(C)cc1 9187975 KHMGOLARPAZTQB-UHFFFAOYSA-N 450.579 5.219 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2ccc(C(C)C)cc2)cc1 9215584 VSJUVLICNDREGP-UHFFFAOYSA-N 458.558 5.291 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(Cl)cc1 9309419 IPQSOJTYAGXXIK-UHFFFAOYSA-N 479.005 6.026 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1 9311519 UKVSXDNCRFQUBR-UDWIEESQSA-N 452.919 5.583 0 40 JKAB CC(C)OCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 9355572 ATLIWBVSINTWRX-MHZLTWQESA-N 493.434 7.502 0 40 JKAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1cc(Cl)nc(Cl)c1 9373235 DRDPJQKZKXOPPI-INIZCTEOSA-N 478.719 5.170 0 40 JKAB CCCC(=O)Nc1c(C(=O)N[C@H](C)CCc2ccccc2)sc2nc3c(cc12)COC(C)(C)C3 9424100 FMSMQAPLINGLKH-QGZVFWFLSA-N 479.646 5.637 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2Cl)n(Cc2ccccc2)c2nc3ccccc3nc12 9427967 MVNHQCZPAWKSCG-UHFFFAOYSA-N 484.943 5.715 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COCc1cc(-c2ccc(F)cc2)on1 9436255 YXDKCHUASNYQNC-UHFFFAOYSA-N 480.517 5.541 0 40 JKAB Cc1cc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)n(-c2ccccc2)n1 9442073 MDEASCQGYBCLEN-UHFFFAOYSA-N 495.008 5.070 0 40 JKAB Fc1ccccc1C1=NN2[C@H](C1)c1cc(Br)ccc1OC21CCC(c2ccccc2)CC1 9461433 DVVXKPDFZRFLKO-AUZHMDRFSA-N 491.404 7.186 0 40 JKAB O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9515415 YQYHSUNCIPWBEP-UHFFFAOYSA-N 478.017 5.753 0 40 JKAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc(-c3ccc(OC)cc3)n2[C@@H]2CCCC[C@H]2C)cc1 9545625 UOSUDXMMOFGHCJ-YDIMBITNSA-N 494.661 5.511 0 40 JKAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)c2cccs2)cc1 9569323 FYINHVRZTQDORS-VWLOTQADSA-N 477.607 5.369 0 40 JKAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(-c2cccc(O)c2)on1 9597879 MXLAWDAYVSAAFS-UHFFFAOYSA-N 457.317 5.468 0 40 JKAB CC1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1)C(c1ccc(Cl)c(Cl)c1)=N2 9599272 LEXXNLMRBGECQB-UHFFFAOYSA-N 478.420 6.612 0 40 JKAB COc1ccc(-c2nnc(SCc3cc(C(C)C)c(OC)cc3C)n2-c2ccccc2)cc1 9614370 HDIDUZSDWVYFCF-UHFFFAOYSA-N 459.615 6.676 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)Nc1ccccc1C(F)(F)F 9632695 DWGYYYNGPSNEBC-UHFFFAOYSA-N 486.277 5.361 0 40 JKAB CC1(C)CC(=O)c2sc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)nc2C1 9714965 AIIKNMFKTWBBFF-UHFFFAOYSA-N 490.006 5.005 0 40 JKAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(Cc2ccccc2)CC1)c1cccs1 9716183 RUUJOVWGCZZYSJ-VWLOTQADSA-N 471.626 5.052 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 9731219 USBHADAPXXPCFC-VWLOTQADSA-N 492.601 5.499 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CCC(C)C 9751306 WMIKVDHDQBKUHI-UHFFFAOYSA-N 485.993 5.582 0 40 JKAB COc1ccc(N2C(=O)CC[C@H](C(=O)NCCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2)cc1 9872642 ZZTCKTTYBVAJSA-LSYYVWMOSA-N 467.569 5.020 0 40 JKAB COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(N[C@@H](C)C(=O)Nc3ccc(C)cc3)n2)cc1 9908134 AAWPCPLJRPNIGK-SFHVURJKSA-N 499.575 5.124 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)c1ccc(C)c(NC(=O)c3ccco3)c1)CC2 9983971 ZONXAFGLOIIEMZ-MUUNZHRXSA-N 496.563 5.645 0 40 JKAB Cc1ccccc1NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10324798 XNCBCNHJQFSXCA-UHFFFAOYSA-N 463.386 5.520 0 40 JKAB Clc1ccccc1CNCc1cc(Br)c(OCc2ccccc2)c(Br)c1 10474123 FSWOTWHVZFKASL-UHFFFAOYSA-N 495.642 6.734 0 40 JKAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 11497736 WHIBYIWSNDPHKO-UHFFFAOYSA-N 463.488 5.176 0 40 JKAB Cc1ccc(-n2nc3c(c2NC(=O)C2(c4ccc(Cl)cc4)CCCC2)C[S@@](=O)C3)cc1 11726352 GODYZHURDPYWDR-HKBQPEDESA-N 453.995 5.047 0 40 JKAB COc1ccc(-c2nc(SCC(=O)Nc3cc(C)ccc3C)c3c4c(sc3n2)CCCC4)cc1 12487410 HFARYSCBVBPFSG-UHFFFAOYSA-N 489.666 6.593 0 40 JKAB CCOC(=O)c1c(C2CC2)csc1NC(=O)Cc1csc(COc2ccc(C)cc2)n1 12767191 WVXSNXQDYZRFLD-UHFFFAOYSA-N 456.589 5.327 0 40 JKAB O=C(CCN1C(=O)CSc2ccccc21)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 12948767 GNYDCZMJMUMZDL-UHFFFAOYSA-N 477.533 5.220 0 40 JKAB C[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(Cc5ccccc5)CC4)c23)C1 13038856 AUIXMVPUBUFUPM-IBGZPJMESA-N 455.631 5.200 0 40 JKAB CCCCn1c(=O)c(CCC(=O)OCc2cc(=O)oc3cc(CC)c(Cl)cc23)nc2ccccc21 13041143 JGFSGGXFIAPFIF-UHFFFAOYSA-N 494.975 5.195 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 13041653 DKIJDEGZIWFVMN-UHFFFAOYSA-N 471.888 5.092 0 40 JKAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1c(C)cccc1C(C)C 13057262 MCRBEVSIMHWQMT-UHFFFAOYSA-N 482.580 6.550 0 40 JKAB COC(=O)CSc1nnc(-c2ccccc2Br)n1-c1ccc(Cl)c(Cl)c1 13116988 YJFJKHMTXQKINN-UHFFFAOYSA-N 473.179 5.269 0 40 JKAB Cn1c(CNc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1cccc2ccccc12 13423948 UZJWGDPAFWBEKQ-UHFFFAOYSA-N 472.401 5.618 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1 13499241 WNMRAPLZTZTVIN-RUZDIDTESA-N 462.642 5.478 0 40 JKAB Cc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc2c1 13500633 QGMKNLKPQDVJCE-SANMLTNESA-N 488.611 5.152 0 40 JKAB Cc1cc(C)n(-c2nc(SCc3ccc(OC(C)C)cc3)c3c4c(sc3n2)COC(C)(C)C4)n1 13811299 RYOKIOYEBGJZOJ-UHFFFAOYSA-N 494.686 6.425 0 40 JKAB Cc1ccnc(O[C@H](C(=O)O)C(OCCC2CCCCC2)(c2ccccc2)c2ccccc2)n1 13896129 QFCDFXCVXQZXHB-RUZDIDTESA-N 460.574 5.548 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4Cl)n3C)n2)cc1 14069735 QNFURJMDSQVUQR-UHFFFAOYSA-N 490.441 5.952 0 40 JKAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 14114811 ZKUIQUIQOZKZHL-LJQANCHMSA-N 485.675 5.013 0 40 JKAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 14154706 VDIYRZSRZVBQTR-HXUWFJFHSA-N 493.629 5.193 0 40 JKAB Cc1ccc(-c2csc(NC(=O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1C 14195994 ISDSUQORIZHLCY-UHFFFAOYSA-N 474.552 5.206 0 40 JKAB O=C(COc1ccccc1C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1)Nc1ccc(Br)cc1 14235700 VYQUNGRWFLYFIW-WMLDXEAASA-N 499.327 5.318 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)ccc3O)oc2c1 14270237 MPTRZYNNSICXHA-UHFFFAOYSA-N 472.353 5.942 0 40 JKAB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1Br 14270629 JWIYIWJBMQSFGI-UHFFFAOYSA-N 466.360 5.062 0 40 JKAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 14270902 HVOFHGNNQLYOOI-FYWRMAATSA-N 465.534 6.281 0 40 JKAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1 14271260 TWUYLXWHSKNGAF-UHFFFAOYSA-N 471.582 6.109 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 14278354 LCHLBCCAYQOJMO-UHFFFAOYSA-N 482.150 7.369 0 40 JKAB O=C(Nc1ccc(I)cc1F)c1ccc(-c2ccc(Br)cc2)o1 14278658 BVXUCDDDJSSWDN-UHFFFAOYSA-N 486.078 5.705 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1cc(C)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 15015868 USBHADAPXXPCFC-RUZDIDTESA-N 492.601 5.499 0 40 JKAB CO[C@H]1O[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](C)[C@@H]1OCc1ccccc1 16040797 OPEOVGGUTHNBNI-RKRXAUDISA-N 494.631 6.936 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4)cc3)S2)cc1 16161900 HPBVBJNAUDTMJC-LWUPDDLQSA-N 495.442 6.190 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 16479625 BMOPBIKDHXWCOJ-UHFFFAOYSA-N 484.621 5.107 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)ccc1OCCC(C)C 16752080 FLFUZVUSIJXSDV-AREMUKBSSA-N 492.616 5.032 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(N(C)C)cc3)c2-c2nc3ccccc3s2)C1 16890375 PLLQLOAQZUHAJX-UHFFFAOYSA-N 476.627 5.248 0 40 JKAB CCOc1ccc(-c2cn3nc(COc4ccc(Cl)cc4Cl)n4c3c2CCCC4)cc1 17314915 QMPXOHSVUJRUFT-UHFFFAOYSA-N 456.373 6.424 0 40 JKAB Clc1ccc([C@@H](c2nnnn2C2CCCC2)N(Cc2cccnc2)Cc2ccccc2Cl)cc1 19348722 BYCJILXZCVQHRR-VWLOTQADSA-N 493.442 6.282 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1Cl 20153051 FYCVXBIQGJUQSE-UHFFFAOYSA-N 485.776 5.535 0 40 JKAB CCCCOC(=O)c1ccc2nc(NC(=O)c3cccc(I)c3)sc2c1 20411400 JMHMKHZPSUHYHR-UHFFFAOYSA-N 480.327 5.110 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](CC(C)C)c3ccccc3)cc2)cc1 20450403 OFDIHUIQLKXLOA-VWLOTQADSA-N 450.604 5.337 0 40 JKAB O=C(c1cnc2scc(-c3ccccc3)n2c1=O)N(Cc1ccccc1)Cc1ccccc1 20767801 LNKRXWJRHLXYGW-UHFFFAOYSA-N 451.551 5.266 0 40 JKAB COc1cc(/C=C2\SC(=S)N=C2O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 26580622 MDSCNWOCJDYGAR-CHHVJCJISA-N 460.791 6.564 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1SCC(=O)N1CCCC1 27390319 SLTYZUWTUFKPPR-UHFFFAOYSA-N 473.623 5.930 0 40 JKAB CC(=O)Nc1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)cc1 28209155 FMXZYUQPFJBLMU-UHFFFAOYSA-N 497.573 5.076 0 40 JKAB O=C(Nc1ccc(Br)cc1Br)c1ccc(COc2ccc3c(c2)OCO3)o1 28227789 MVDSXAJILWFQTI-UHFFFAOYSA-N 495.123 5.365 0 40 JKAB COc1cc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)ccc1OCc1ccc([N+](=O)[O-])cc1 32791088 PLXVWSIHOVZNNF-YBFXNURJSA-N 477.904 5.690 0 40 JKAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1)CCC2 33492548 BGJXUQSQBMUKKG-FYEXEBAFSA-N 481.392 6.682 0 40 JKAB Cc1ccc(COc2c(Br)cc(Br)cc2/C=C2\SC(=S)N=C2O)cc1 33554796 UAUOLWFBGVQHOF-CHHVJCJISA-N 499.249 6.428 0 40 JKAB O=C(COc1ccc(CNc2ccc(Br)cc2)cc1Cl)Nc1ccccc1Cl 33664915 NYGOHSBPXYIEJN-UHFFFAOYSA-N 480.189 6.386 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2C)c1 34882858 XTBQFEGEQQPDIC-UHFFFAOYSA-N 484.621 5.947 0 40 JKAB C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)C(C)(Cl)Cl)[C@@H](c3ccc(Cl)cc3)[C@H]2C1 34894984 JTSFZSHMMZBZQD-QEJRLTRBSA-N 496.265 7.556 0 40 JKAB COc1cc(/C=C2/SC(Nc3ccc(C)cc3)=NC2=O)ccc1OCc1ccccc1Cl 35419162 HADCJVJKSOHAKR-OEAKJJBVSA-N 464.974 6.318 0 40 JKAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)c2)cc1 38752573 BRALJVDOPBLAQO-UHFFFAOYSA-N 468.553 5.230 0 40 JKAB O=C(Nc1ccc(NC(=O)[C@@H]2COc3ccc(Cl)cc3C2)c(C(F)(F)F)c1)c1ccoc1 40142383 OWUHAJAZDXGPII-AWEZNQCLSA-N 464.827 5.394 0 40 JKAB O=C(Nc1ccccc1Br)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 44845237 WULOAOOYFOSNFE-UHFFFAOYSA-N 465.756 5.156 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccc(OC)cc3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073678 MSTGKXNLVHZGJU-UHFFFAOYSA-N 496.610 5.386 0 40 JKAB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cc(Cl)ccc2Cl)o1 48534240 DLRQEEOXBNHVAG-UHFFFAOYSA-N 484.423 7.227 0 40 JKAB Cc1ccccc1-c1csc2c(=O)[nH]c(N3CCC[C@H](C(=O)NCCC4=CCCCC4)C3)nc12 49421431 TWCHCCHDGNPMHW-FQEVSTJZSA-N 476.646 5.183 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1ccc2c(c1)CCC2 57487852 ISZFRJHYNRKQNB-UHFFFAOYSA-N 468.003 5.320 0 40 JKAB S=C(NCCc1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc2nccnc2c1 58268768 NMIFJOGONNZKPL-RUZDIDTESA-N 472.017 5.552 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 59558987 ISMMQWGPSPBTGB-UHFFFAOYSA-N 479.049 5.097 0 40 JKAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)c(C)c1 67207329 SPXALJPPOBBNDG-UHFFFAOYSA-N 451.324 5.223 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(N(C(=O)OC(C)(C)C)C3CCC3)nc2)cc1 72215452 MWJJDRHMLFWZIL-QFIPXVFZSA-N 471.623 5.210 0 40 JKAB CC1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@]2(c3ccccc3)C(=O)[C@H](C)CN12 73273379 FAKMIAZIJZGHPT-PBUKZNKTSA-N 467.612 7.459 0 40 JKAB CC(=O)c1sc(N2N=C3/C(=C\c4ccccc4Cl)CCC[C@@H]3[C@H]2c2ccccc2Cl)nc1C 89559596 TVUDQEUXLLGPQC-XORVPQIHSA-N 496.463 7.762 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3nc(-c4ccc(CC)cc4)oc3c2)cc1Br 98086944 CXGFMVZERPXABF-UHFFFAOYSA-N 465.347 6.471 0 40 JKAB COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccc(C(C)(C)C)cc4)C3=C(O)C2)cc1 101398368 FDSOEHHKNOWKSR-IPBJYNAHSA-N 494.635 7.563 0 40 JKAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccc(C2CCCCC2)cc1 102236566 JOIKILZKFRWQTN-LYBIEXDWSA-N 459.424 6.194 0 40 JKAB COc1ccc([C@@H]2C3=C(O)C[C@@H](C)CC3=Nc3ccccc3N2C(=O)COc2ccccc2)cc1 102676711 FZPYWGYRJFTIJD-ADXZGYQBSA-N 468.553 6.177 0 40 JKAB CCCCOc1ccc([C@@H]2C=C(Nc3ccc(OC)cc3)C(=O)N2c2ccc(OC)cc2)cc1 103758294 DZMPBRNBYKKJKO-MHZLTWQESA-N 458.558 5.967 0 40 JKAB CCC1(CC)NC(=O)N(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)C1=O 104294164 YOXFKFBWRQBIHU-RCJRTFCZSA-N 496.658 5.043 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc4ccccc34)C2=O)c(Br)cc1O 106720455 VAGYIMXKVRZIGV-JMIUGGIZSA-N 470.344 5.553 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1 107863652 JEECALNSCRXLGK-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1Cl 216345158 YQIAVUFMWZCKOP-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 222541359 QCIDMUPBALAOIG-NRFANRHFSA-N 451.394 5.013 0 40 JKAB CC[C@@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223050798 ZUJFIVKKISEVSP-AREMUKBSSA-N 476.642 5.580 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223288883 HCFXSIZYJALXBT-LVXARBLLSA-N 463.021 5.437 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 223318343 VOEFJZZMCDSBRZ-DEOSSOPVSA-N 467.034 5.208 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 223495088 VKXCRISAFGLDQQ-FQEVSTJZSA-N 487.830 6.051 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223739207 SFFPSMFGTDEOAS-IBVKSMDESA-N 481.011 5.576 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 223963127 QKBQRTUJLUIIPZ-INIZCTEOSA-N 451.394 5.049 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1ncc(Cl)cc1Br 223985290 PAVQTGXWKRJDCV-UHFFFAOYSA-N 459.240 5.949 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 224010405 CPOVVCXXINRCHM-NDEPHWFRSA-N 480.608 5.385 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 224184009 KEGSKSKGUCNMBI-HHHXNRCGSA-N 493.047 5.502 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c(C)c1 224224263 VBCJHOAKWLMHOA-MHZLTWQESA-N 486.656 5.545 0 40 JKAB COc1cccc(OCc2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2OC)c1 224260303 WYBSRTHRJWFKRU-UHFFFAOYSA-N 453.538 5.802 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)o1 224287922 RSAMFUYAGFKODR-CLJLJLNGSA-N 483.593 5.922 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccc(C)c(C)c1 224296885 NJJCHDAGCOGJKO-UHFFFAOYSA-N 458.602 5.470 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NCC(C)C 224316778 FWUWDLAMAWYZMK-GOSISDBHSA-N 481.489 5.725 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224356155 JVXWXCYPWMZFFA-AREMUKBSSA-N 477.048 5.746 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 224409327 AZRGJJOYTORRKQ-QHCPKHFHSA-N 493.500 6.093 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 224476924 HCKBCTGERUMULW-IBGZPJMESA-N 476.231 5.786 0 40 JKAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1C 224492373 CNOJCNRZWBYFOL-SFTDATJTSA-N 455.425 5.459 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 224551902 UTEQJPLTXYCXQX-OAQYLSRUSA-N 483.461 5.179 0 40 JKAB CCOc1ccc(C(=O)Nc2ccccc2CC)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224800600 XBKGXIVXRGVNKU-UHFFFAOYSA-N 470.566 5.005 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224832758 ONNGKHFJMHVRPI-PMERELPUSA-N 498.667 5.690 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 224844084 UQEJPKDIOUNUCG-QFIPXVFZSA-N 479.448 5.569 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224844423 UVKBXINIUFWBBE-HHHXNRCGSA-N 492.660 5.532 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccccc2)cc1C 224856726 HMDQRNLYNLTBED-UHFFFAOYSA-N 478.492 5.036 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)c1ccc(Cl)cc1Cl 224927471 XKPOWDKDLVKRNL-UHFFFAOYSA-N 469.434 5.270 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 224986544 BMDYTEJHGAXWES-MHZLTWQESA-N 476.567 5.206 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1C1CCCC1 225027672 WPRGEVAVZNRSCD-YADHBBJMSA-N 458.414 6.564 0 40 JKAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1 225038994 FCZZRRDAKQBRPE-RRPNLBNLSA-N 467.642 5.655 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1C 225165551 RHBZCTSRNVADNJ-RRPNLBNLSA-N 499.615 5.845 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Br)cc1 225165733 SGEMJYTVBKOQTD-JOCHJYFZSA-N 491.495 5.324 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 225186602 BYNAXMTXXRVPCX-XMMPIXPASA-N 457.014 5.284 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 225211612 HMHKERIPULCWQK-IAGOWNOFSA-N 451.007 5.044 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225271775 ANVWIUKFXYQHOK-ROUUACIJSA-N 493.475 6.002 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 225292303 AHGIDQAXHXTIHL-VWLOTQADSA-N 489.487 6.491 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 225335562 YSJYOMXLCAANJY-JOCHJYFZSA-N 497.488 5.569 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 225338088 UECRLRWWNMSALO-HOTGVXAUSA-N 485.452 5.698 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225355257 FJENWTJTRVBQNC-OAQYLSRUSA-N 499.866 5.976 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 225373067 YDFANDDZWNEFFT-AREMUKBSSA-N 464.650 5.289 0 40 JKAB CC1CCN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)CC1 225553671 MIOPVPNBKLIEPC-UHFFFAOYSA-N 455.042 6.291 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)c1 225628056 XAXNJWZDDKESPK-KAYWLYCHSA-N 489.689 5.699 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)c1 225651785 NAQJVKQGGFPDRQ-VSGBNLITSA-N 495.652 5.490 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 225742623 PZSYXYLFCZYXJK-HHHXNRCGSA-N 492.660 5.471 0 40 JKAB CCOc1ccc(-c2noc(CN(C)C(=O)c3cccc(OCc4ccccc4Cl)c3)n2)cc1 225781523 DLFJUNBTKCNQFG-UHFFFAOYSA-N 477.948 5.640 0 40 JKAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@H]3C)cc12 229845852 SBEHJUDHXXSSBY-NIYFSFCBSA-N 468.605 5.177 0 40 JKAB Cc1nc(C)c(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)s1 257229858 FZSUEVTZIOGFAI-RUZDIDTESA-N 490.069 5.117 0 40 JKAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)N1CCCCC1 257303187 SGDSYBYDSGUDBO-UHFFFAOYSA-N 488.550 5.409 0 40 JKAB CC1CCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)CC1 260710385 GZVYNXBDSSSTMM-SFHVURJKSA-N 473.090 5.089 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)Oc3ccc(C)cc32)cc1 260919926 DWUBOBUXGLHJQQ-WXVAWEFUSA-N 492.641 5.062 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c(C)c1 408550930 GJMUIKDDHZHFBH-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 408557689 OHMOLPKXFVJMOZ-UHFFFAOYSA-N 495.384 5.210 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1)N1CCCCC1 408560807 FDRYXPRLTOTSDR-UHFFFAOYSA-N 462.786 5.465 0 40 JKAB COc1cccc(Oc2ccc(NC(=O)COc3ccc(C4SCCS4)cc3)cn2)c1 408570338 UEXIJRPRLZXADT-UHFFFAOYSA-N 454.573 5.379 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)cc2)cc1 408576459 VGFOOSMFCBCWBR-JOCHJYFZSA-N 460.599 5.448 0 40 JKAB CCc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(Cl)cc3)cc3cc(Cl)ccc32)cc1 408580968 SBPVOLGFLXNINR-UHFFFAOYSA-N 495.366 5.472 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3Cl)cc3cc(Cl)ccc32)cc1 408583064 YMDVOCTUXLIKJO-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(Br)cc2)C(=O)O)n[nH]1 408632263 PKSUJSQNIKIRMN-NVNXTCNLSA-N 466.744 5.114 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 408670900 JQLSHHFOEFYTCO-UHFFFAOYSA-N 479.241 6.065 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 408680459 ZCOLNAKQAIARAA-UHFFFAOYSA-N 473.743 6.397 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccc(Cl)cc5)cc4)c3)C(=O)[C@@H]2C1 408684818 PMRSWWZTNKNSTQ-LOSJGSFVSA-N 486.955 6.230 0 40 JKAB CCc1cccc(CC)c1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408703150 NXMXDAWPILSBDM-UHFFFAOYSA-N 457.423 5.303 0 40 JKAB Cc1ccc(C(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)cc1 408749137 DSABHTGFZACGKX-UHFFFAOYSA-N 462.552 5.530 0 40 JKAB O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc2nc(SCc3ccc(F)cc3)sc2c1 408749865 JRGHTCPIFTZSSL-AFHBHXEDSA-N 454.548 5.189 0 40 JKAB CCOc1cc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 408842298 IURQGQJFOBEXCS-VGATVPSUSA-N 465.505 5.714 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)Nc1cccc(C(F)(F)F)c1 408874892 DUJLYKNXIUJLFN-CHHVJCJISA-N 475.275 5.687 0 40 JKAB O=C(c1ccc(Cl)cc1Cl)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 408964665 YIYHOKIVSZHAFE-UHFFFAOYSA-N 459.417 5.327 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCC(=O)Nc2cccc(C)c2)=N1 408987171 DWPUZIMXZYHLFL-VWLOTQADSA-N 470.598 5.280 0 40 JKAB CCc1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409022542 ARKSXJQGWKQSDS-UHFFFAOYSA-N 456.995 5.040 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2cccc(Cl)c2C)cc1 409029243 XIDWSPHBYQIPNZ-UHFFFAOYSA-N 461.027 5.159 0 40 JKAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)C(C)C)c1 409051796 FDFBDQKDAYSBTD-HSZRJFAPSA-N 479.650 5.105 0 40 JKAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O 409150963 FMSYKDYOBLRACQ-ONDHQXCVSA-N 489.391 5.301 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCCOc3ccccc3)C2=O)c1 409163577 UKDLZNOSYGVJNG-JJIBRWJFSA-N 488.565 5.128 0 40 JKAB CCC(=O)Oc1ccc(Br)cc1/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O 409191176 UHEAYEYHHOQALU-NVNXTCNLSA-N 469.118 5.416 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc2cccc(OC)c2o1 409342687 HAJSYPAPQFETNA-UHFFFAOYSA-N 476.480 5.469 0 40 JKAB Cc1ccc(F)cc1NC(=O)CSc1nnc(CSCc2ccc(Cl)cc2Cl)n1C 409362551 RHNCXTBWIAUUTG-UHFFFAOYSA-N 485.437 5.734 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O 409364193 VVTNRFSNLMAADT-YDZHTSKRSA-N 465.958 6.200 0 40 JKAB COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1C 409411429 WOVSNSZTCYCBNQ-UHFFFAOYSA-N 486.977 5.105 0 40 JKAB Nn1c(/C=C/c2ccc(-c3ccc(Br)cc3Br)o2)nc2ccccc2c1=O 575414813 OXZOWSQZNCLHTR-JXMROGBWSA-N 487.151 5.066 0 40 JKAB O=C(O)c1ccc(CN(Cc2ccccc2)C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1 585091809 SCBHZVGQSULPOJ-UHFFFAOYSA-N 489.493 6.913 0 40 JKAB O=C1CN(Cc2cccc(F)c2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1 643566755 VLVFOXDMFPCJML-UHFFFAOYSA-N 470.928 5.121 0 40 JKAB CCN1CCCCCCCN(C(=O)c2scnc2C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582591 OIYZYENIKMEDKI-VWNXMTODSA-N 483.678 5.710 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 654129 YWLYCLDYZPEYJY-UHFFFAOYSA-N 491.709 6.689 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2ccc(C)cc2C)c1C 863412 HSKJPWUHJONKCX-UHFFFAOYSA-N 454.523 5.494 0 40 JKAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(COc3ccc(C)cc3)n2-c2ccccc2)cc1 888366 KDBQUJOQHXCOJM-FQEVSTJZSA-N 458.587 5.582 0 40 JKAB C[C@@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1)c1ccccc1 891167 XTASMASSVPYUPD-GOSISDBHSA-N 477.630 5.070 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n2)cc1OC 919880 REQNGMWUAOACPX-ZIAGYGMSSA-N 469.529 5.061 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)Nc2cccc(OC)c2)cc1 920119 AYHHAYGGUHRWQY-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Br)cc2)n2nc(-c3ccccc3)nc2N1 949726 MZJXZQGUPFKRIE-QFIPXVFZSA-N 486.373 5.635 0 40 JKAB COc1ccc2cc(CN(Cc3ccccc3OC)C(=S)Nc3cccc(C)c3C)c(=O)[nH]c2c1 1222722 SFFJHCXXFCBJHP-UHFFFAOYSA-N 487.625 5.561 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1 1336164 JTOBFKKRBWHTPJ-RUZDIDTESA-N 465.594 5.044 0 40 JKAB CSc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 1413587 GWQHJLJXVWFMAX-CRAIPNDOSA-N 466.916 6.171 0 40 JKAB Cc1cc(C(F)(F)F)nc2sc(C(=O)Nc3ccccc3I)c(N)c12 1435706 BEXKEJRWEPMYHX-UHFFFAOYSA-N 477.249 5.063 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)Oc1cc(-c2cccc(C(F)(F)F)c2)c2oc(=O)sc2c1 1814200 OGFOFTJQUFXPTE-RMKNXTFCSA-N 476.859 6.813 0 40 JKAB COC(=O)c1ccc(COc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)cc1 1915137 UXZRQQARHBTZHO-UHFFFAOYSA-N 458.510 6.248 0 40 JKAB Cc1cc(OC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c2c(C)c(C)c(=O)oc2c1 2092371 MZWKVNHAJBJSID-QHCPKHFHSA-N 485.536 5.161 0 40 JKAB biogenic Cc1ccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1 2093722 HSGIGXYDTGLIJT-UHFFFAOYSA-N 451.191 7.255 0 40 JKAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N32)cc1 2094751 RBRCCZAOWVKESV-CUBQBAPOSA-N 493.563 5.545 0 40 JKAB biogenic COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)N32)cc1 2150624 REBDNGNSDPWJKJ-LADGPHEKSA-N 485.927 5.091 0 40 JKAB biogenic CCOC(=O)C(Oc1ccc(Cl)c(Cl)c1)(Oc1ccc(Cl)c(Cl)c1)C(=O)OCC 2178960 OGAQUEVCMKCQCB-UHFFFAOYSA-N 482.143 5.581 0 40 JKAB CCC(=O)N(CC[C@H](c1ccc2c(c1)OCO2)c1ccccc1OC)Cc1ccc(OC)c(OC)c1 2212195 OUOWUZLKTLOSQN-JOCHJYFZSA-N 491.584 5.402 0 40 JKAB biogenic COc1cc(OC)c(-n2c(-c3cccc(Cl)c3)nc3nc4ccccc4nc32)cc1Cl 2246673 WKOSLABXPGFNBE-UHFFFAOYSA-N 451.313 5.960 0 40 JKAB Cc1ccc(-n2nc(C)c(=O)c(-c3ccc(Cl)cc3)c2NC(=O)c2ccccc2F)cc1C 2350943 YEPJBFXSZWPJLW-UHFFFAOYSA-N 461.924 5.870 0 40 JKAB CC(C)(C)OC(=O)NCCCCCC(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 2396680 YTZVPQPTJZFBLI-UHFFFAOYSA-N 463.958 5.316 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2417136 VPFBQULDNPLAQF-LJQANCHMSA-N 497.370 5.387 0 40 JKAB COc1cc(Cl)ccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 3038179 GOBVNINITVFEDJ-UHFFFAOYSA-N 452.845 5.391 0 40 JKAB Cc1cccc(NC(=S)N[C@H](NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)c1 3145486 ANHCTVCUCMLWMP-HNNXBMFYSA-N 495.657 5.170 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)n2)cc1 3167001 NSAKFWWWIAHLOC-UHFFFAOYSA-N 465.578 7.066 0 40 JKAB Cc1nc(N(Cc2ccccc2)C(=O)CSc2nc3ccccc3s2)sc1-c1ccccc1 3219743 RDCDTXZLMYHVOM-UHFFFAOYSA-N 487.675 7.054 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)C4(c5ccccc5F)CCCC4)cc3)sc2c1 3254995 VFGOUFAXXIDDLI-UHFFFAOYSA-N 488.584 6.405 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12 3272400 QAQFGRDJUJDHAI-UHFFFAOYSA-N 478.932 5.842 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(OC(F)F)cc3)nc3ccccc3c2=O)cc1 3282440 GAURMXZOMIUYAP-UHFFFAOYSA-N 467.497 5.026 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccc(-c2ccccc2)cc1 3299407 INEGLRGBCJITPO-UHFFFAOYSA-N 484.527 6.306 0 40 JKAB O=C(OCCOc1ccc(Br)cc1)c1cc(-c2cccs2)nc2ccccc12 3338243 RGLRZKUJEZHODO-UHFFFAOYSA-N 454.345 5.962 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)N(C)c1ccccc1 3340889 JAXVBFNWALLILM-HNNXBMFYSA-N 467.953 5.322 0 40 JKAB O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2nnc(-c3cccs3)n2-c2ccccc2)C1=O 3356399 SCVJDXRADRKVJR-OAQYLSRUSA-N 492.601 5.449 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)N1CCCc2ccccc21 3378405 DEFSSOVDZKHTPD-UHFFFAOYSA-N 461.974 5.111 0 40 JKAB COCCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2cc(Cl)ccc2c1=O 3441593 WOKNSXJYYIXDAI-UHFFFAOYSA-N 479.989 5.094 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC[C@@H]2C4=CC(C)(C)CC[C@]4(C)CC[C@@]23C)C1(C)C 5731930 FKMDSFSBFAGDCK-WGKNOFBZSA-N 468.766 8.740 0 40 JKAB CC(C)c1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)n2)cc1 6146055 QDYNAGFFMUKCGP-UHFFFAOYSA-N 495.601 6.126 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 6632117 ZFKLYIBAZVXTHY-TVNKHIRZSA-N 491.587 5.801 0 40 JKAB CCc1cccc(CC)c1NC(=O)CSc1nc(-c2ccccc2)nc2c(CC)cccc12 6860487 NAZXSZLWPNUPPS-UHFFFAOYSA-N 455.627 6.715 0 40 JKAB CCOC(=O)CSc1ncnc2c1sc1nc3c(c(-c4ccc(OC)cc4)c12)CCCC3 8450792 JOFZVPGAZRXFSU-UHFFFAOYSA-N 465.600 5.449 0 40 JKAB C1=C(c2ccccc2)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 8665346 HIGGIZGZNWCSID-XKKJXBDVSA-N 492.615 6.814 0 40 JKAB O=C(NC1CCCCCC1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8759084 UHDJWURXWRPJCT-FQEVSTJZSA-N 478.036 5.904 0 40 JKAB COc1cc(C(=O)Oc2ccc(C3CCCCC3)cc2)ccc1OCc1ccc(Cl)cc1 8843204 JPDIUEGOWRTCDL-UHFFFAOYSA-N 450.962 7.195 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Cl)c(C(F)(F)F)c2)s1)c1ccc2snnc2c1 8843840 BHAHKWUWNXQYGN-UHFFFAOYSA-N 454.886 5.663 0 40 JKAB Cc1sc2nc(SCC(=O)N[C@H]3CCCc4ccccc43)[nH]c(=O)c2c1-c1ccc(F)cc1 8855998 FPYXAIUUIWUYAB-IBGZPJMESA-N 479.602 5.385 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 8857087 RMUYBCKSSFFMTO-UHFFFAOYSA-N 496.839 5.143 0 40 JKAB CCCCCOC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3ccc(Br)cc3)cc12 8870308 ZUVLWBHALHUKMA-UHFFFAOYSA-N 494.407 5.960 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc2ccccc12 8874972 NSFUAOYOWBUKCG-UHFFFAOYSA-N 499.419 5.976 0 40 JKAB COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)c1 9158757 PFLHLGZYSZANII-USOMCTOXSA-N 474.601 5.164 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(OCCC(C)C)c2)n1 9159080 AHQZKVVWDSUKFR-VWLOTQADSA-N 488.971 6.325 0 40 JKAB C[C@H](Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)c1nnc(-c2cccs2)o1 9208438 OFUVKZRRAINJKP-ZDUSSCGKSA-N 459.000 5.486 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NCc1ccc(Cl)cc1 9283688 IXUMEDLPMUYCEZ-UHFFFAOYSA-N 470.381 5.101 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)/C(=C/c2cccs2)c2cccs2)c1 9373347 XDIKCCPVSLUSJO-XMHGGMMESA-N 460.646 5.328 0 40 JKAB CCOc1cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc(OCC)c1OCC 9404843 ZNFXOKBVBSVVII-UHFFFAOYSA-N 462.571 6.412 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2cccc(Br)c2)N1CCc1ccccc1 9409137 OUFZFUBGZLEAPR-XMMPIXPASA-N 474.358 5.333 0 40 JKAB Cc1cc(-c2nnc(CSc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)o2)c(C)o1 9468370 RLOFTNAPXFYDLR-UHFFFAOYSA-N 456.959 5.073 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc(NCc3ccccc3)c3ccccc3n2)cc1 9474861 YHDZVZADPDMSAX-UHFFFAOYSA-N 472.570 5.149 0 40 JKAB CC(=O)Cn1c(CSc2nnc(Nc3cccc(C)c3)s2)nc2sc3c(c2c1=O)CCCC3 9506780 DCXLWWCXCKWFEY-UHFFFAOYSA-N 497.671 5.122 0 40 JKAB COc1cc(-c2c(NC(=O)c3ccc(Cl)cc3)n(C)c3ccccc3c2=O)cc(OC)c1OC 9579551 MJTRVTNSAYCFCV-UHFFFAOYSA-N 478.932 5.137 0 40 JKAB COc1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)cc1 9585067 JBLMBKAWRHXFTH-UHFFFAOYSA-N 498.910 5.098 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(-c4cccs4)n3C3CC3)cs2)cc1OC 9645792 RZHGSHMUDXTNDO-UHFFFAOYSA-N 456.618 5.775 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(F)cc3Cl)nc3ccccc3c2=O)cc1 9666251 FXZMDONBJKABRV-UHFFFAOYSA-N 467.953 5.277 0 40 JKAB COc1ccc(CNc2nnc(S[C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)s2)cc1 9783114 BGOACUJUBOLOHW-KRWDZBQOSA-N 476.627 5.945 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)c1ccc(Br)cc1 9790631 IZARCPVDDKZCQF-KUHUBIRLSA-N 490.398 5.389 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccc(Br)c1 9892140 RCZAVLRSKOTDHQ-UHFFFAOYSA-N 482.359 5.393 0 40 JKAB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)o2)cc1 10045081 RDLGIDKQPVYHDS-UHFFFAOYSA-N 466.843 5.437 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)c4ccccc4)c2)N3)C1 10059391 WJLIFIVFKCMINO-FDDCHVKYSA-N 460.599 6.547 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc2Cl)c1 10112008 ZQEFMITUFDHJCK-GOSISDBHSA-N 485.049 6.238 0 40 JKAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(Cl)cc4C)cc3C[C@H]2C)cc1 10326711 KPAHWYUNIIBNBN-QGZVFWFLSA-N 454.979 5.349 0 40 JKAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(Br)cc2Cl)cc1 11116266 FUJDRQKJLBXMSS-UXHICEINSA-N 492.826 5.619 0 40 JKAB C/C=C\Cn1c(-c2ccc(OC(=O)c3ccccc3)cc2)cs/c1=N\S(=O)(=O)c1cccs1 12042579 NWGHOZHLPLAXDQ-MVEMDUPLSA-N 496.635 5.363 0 40 JKAB O=C(O)C[C@H](NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(OC2CCCC2)cc1 12377280 GJJPUMALIUKIFJ-QHCPKHFHSA-N 457.526 5.578 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12 12475732 YZDLJJCHRXTLLM-NDEPHWFRSA-N 485.653 5.991 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 12528822 IEHFQKTVWGVXTF-UHFFFAOYSA-N 494.642 5.131 0 40 JKAB CCCCCCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1c[nH]c2ccccc12 12604799 VMLXCUMUKNATQD-UHFFFAOYSA-N 491.705 6.184 0 40 JKAB Fc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc(OCc3ccccc3)c2)cc1 12617514 DVLDWYLCRQBMQO-XRKRLSELSA-N 450.513 6.647 0 40 JKAB COc1ccc2c(=O)c(Oc3ccc(C(=O)NCCc4c[nH]c5ccccc45)cc3)coc2c1 12901216 ADRBZXQQQXTPTG-UHFFFAOYSA-N 454.482 5.048 0 40 JKAB biogenic O=C(Cc1csc(COc2ccc(Cl)cc2)n1)Nc1ccccc1I 13002198 PQZNPDCXPDSGPG-UHFFFAOYSA-N 484.746 5.161 0 40 JKAB C[C@@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13069073 YTSTZOAFIPJXNU-OAHLLOKOSA-N 492.503 5.503 0 40 JKAB C[C@H]1CCCN(C(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2C(F)(F)F)C1 13098769 DFXQHOJYCVMVDP-HNNXBMFYSA-N 494.970 5.957 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2ccc(NC(C)=O)cc2)sc2c1CC[C@@H](C)C2 13130349 SKUMUVDHQVNKEV-ZIAGYGMSSA-N 460.621 5.127 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccnc1Sc1ccc(Cl)cc1 13132233 UBKSWYVGJKXLNO-DEOSSOPVSA-N 485.012 6.476 0 40 JKAB COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13498222 WXIYRLCYISTVAA-MHZLTWQESA-N 476.642 5.437 0 40 JKAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500972 GVGFVNJXHAYNLY-XMMPIXPASA-N 490.677 5.852 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccc(F)cc2)c1 13502258 DEXSIWRUOFDGJH-VWLOTQADSA-N 461.537 5.066 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccc(OC)c2)cc1 13502375 IRHFXLFOQLXJLG-MHZLTWQESA-N 487.600 5.326 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccc(OC)cc3)cc2)nnc1-c1cccs1 13503272 LTNNEEKRLOZOEE-UHFFFAOYSA-N 493.614 5.018 0 40 JKAB COc1cccc(CN(Cc2ccco2)[C@@H](c2cccc(C(F)(F)F)c2)c2nnnn2C(C)(C)C)c1 13561913 IQXUWABCYVAUKD-QHCPKHFHSA-N 499.537 5.840 0 40 JKAB c1ccc(CN(Cc2ccccc2)C2(c3nnnn3C(c3ccccc3)c3ccccc3)CCCC2)cc1 13575460 YPYJSABOSUXTFU-UHFFFAOYSA-N 499.662 6.783 0 40 JKAB CC1(C)SC(=S)N(CCc2ccccc2F)[C@@H]1N(O)C(=O)Nc1cccc(C(F)(F)F)c1 13739435 RGUNJAFAPOKKQM-QGZVFWFLSA-N 487.544 5.749 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccc(OCc2ccc(F)cc2)cc1 13924355 YWTMZOZJNQRJHI-BKUYFWCQSA-N 452.279 5.512 0 40 JKAB CC1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2Cl)CC1 14273671 BKWKMJVJTROQDQ-UHFFFAOYSA-N 457.799 6.744 0 40 JKAB CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1Br 14279102 ZHTQYOOETRGEPG-ZDUSSCGKSA-N 479.440 5.412 0 40 JKAB Cc1ccn2c(=O)cc(COc3ccccc3NC(=O)Nc3cccc(C(F)(F)F)c3)nc2c1 15865467 PAGOAHKPLNRHII-UHFFFAOYSA-N 468.435 5.245 0 40 JKAB Nc1c(-c2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)sc(=S)n1-c1ccccc1 16736394 XVEIIBHDTNAYCC-UHFFFAOYSA-N 486.647 6.893 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2oc3ccccc3c2C(=O)c2ccc(OCC)cc2)n1 16742471 USYZXFFMFYVHJO-UHFFFAOYSA-N 495.988 6.260 0 40 JKAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccs2)n2nc(SCc3ccccc3F)nc2N1 17243356 JAEWKCHDALXCJS-HXUWFJFHSA-N 478.578 5.094 0 40 JKAB C[C@H](CC(=O)N[C@H](C)c1ccccc1)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19831362 PACWPPZKIUYVHD-JWQCQUIFSA-N 483.656 5.214 0 40 JKAB CSc1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 19856486 RAGWCQLZXCEDNV-UHFFFAOYSA-N 491.432 5.005 0 40 JKAB COc1ccccc1C(=O)Nc1nc(-c2ccccc2)c(-c2ccc(-c3ccccc3)cc2)s1 19894519 ULDIAFKBGZOVIW-UHFFFAOYSA-N 462.574 7.405 0 40 JKAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(NCCc5ccccc5)ncnc4c23)CO1 20065431 DUOHFSHXIITWIO-UHFFFAOYSA-N 459.619 5.346 0 40 JKAB CC(=O)C1=NN(c2ccc(Br)cc2)[C@]2(Nc3ccccc3C(=O)N2c2ccccc2)S1 20161582 FDXOLNFFSGPSMP-HSZRJFAPSA-N 493.386 5.289 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 20452386 HTTGGTZXVNWSAP-LJQANCHMSA-N 456.995 5.030 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1cc2nn(-c3ccc(Cl)cc3)nc2cc1C 20610984 JDUIIPJDXJYPOT-UHFFFAOYSA-N 485.769 5.714 0 40 JKAB COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccccc4)nn3[C@H]2c2ccc(C)cc2)cc1 20984632 RCGADWKOYSYBAG-VWLOTQADSA-N 497.624 5.815 0 40 JKAB O=C(CCc1nc(CSc2nc3ccccc3s2)no1)Nc1ccc(Br)cc1 21157527 MNFZOMNRZFFDFI-UHFFFAOYSA-N 475.393 5.305 0 40 JKAB Cc1cccc2cc(/C=C3/N=C(c4ccccc4Cl)OC3=O)c(Sc3ccccc3)nc12 21596561 YFSSQVSXYWKYKE-PXLXIMEGSA-N 456.954 6.692 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c(C)c1 22708058 JOHLYORFWXSBIN-UHFFFAOYSA-N 472.397 5.989 0 40 JKAB O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1cccc(I)c1 22749060 WTSUQMPFPFHAIJ-UHFFFAOYSA-N 490.753 6.474 0 40 JKAB CCc1ccc2c(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cc(=O)oc2c1 22926774 UVSKWTPWAUCGEB-UHFFFAOYSA-N 474.551 5.541 0 40 JKAB Cc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(C(F)(F)F)nc2N3)cc1 27026709 SIQLVUMKYLVDLG-DNQXCXABSA-N 474.486 6.474 0 40 JKAB Cc1ccc(C2=N/C(=C/c3cc4cccc(C)c4nc3Sc3ccc(Cl)cc3)C(=O)O2)cc1 27572895 KTRQKWBBDKSVNT-HZHRSRAPSA-N 470.981 7.001 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(COc2ccc(Cl)cc2)o1 27975074 AMDYAXFXYYHXNJ-UHFFFAOYSA-N 489.962 5.022 0 40 JKAB CC(=O)Nc1cccc([C@@H](C)N(Cc2ccccc2)C(=O)c2csc(-c3ccsc3)n2)c1 29060410 BCFARROHHSRDCV-QGZVFWFLSA-N 461.612 6.234 0 40 JKAB CC(C)C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccccc1 30870262 ZKTCEDHKEBTXHS-NFBKMPQASA-N 497.488 5.439 0 40 JKAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)n1c2ccccc2c2ccccc21 32109923 LNABGWXOTGTGMY-UHFFFAOYSA-N 474.589 6.399 0 40 JKAB C[C@@H](SCCCc1nc(-c2cccs2)no1)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 32778800 IGEWXPMFBPTXCW-GFCCVEGCSA-N 470.601 5.783 0 40 JKAB Cc1cc2nc(CSc3nc4ccc(NC(=O)Nc5ccc(C)c(F)c5)cc4s3)cc(=O)n2o1 33267267 ZSOYBFDBVUWCOG-UHFFFAOYSA-N 495.561 5.589 0 40 JKAB COc1ccc(NCc2ccc(OCC(=O)Nc3cc(C)ccc3C)c(Br)c2)cc1 33401156 NENRFJHSVJBMPJ-UHFFFAOYSA-N 469.379 5.704 0 40 JKAB CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cc2cc(Br)ccc2o1 33721318 AYVCORMOSQQRRM-UHFFFAOYSA-N 463.401 5.015 0 40 JKAB CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C 36265365 JZFSMVXQUWRSIW-ZVSMIFNMSA-N 456.711 7.234 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3cc(C)on3)n2-c2cccc(C(F)(F)F)c2)cc1 44087748 JQUCYAHPUYOCGX-UHFFFAOYSA-N 488.491 5.594 0 40 JKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 44885602 BRKNIJPBTZGYBW-QGZVFWFLSA-N 468.025 5.107 0 40 JKAB COC(=O)c1sc2nc(CNCc3ccc(C)cc3)nc(NCc3ccc(C)cc3)c2c1C 58219044 IYJROSSCKXBBES-UHFFFAOYSA-N 460.603 5.305 0 40 JKAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(-c2cccc(Cl)c2)o1 59108651 QUEGJTFKGAKEDZ-UHFFFAOYSA-N 471.988 6.175 0 40 JKAB CN(CCOc1ccc(Cl)cc1)C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 62632951 NHCXQBMBHYGADA-UHFFFAOYSA-N 497.986 5.346 0 40 JKAB FC(F)Oc1ccccc1/C=C1\CCCC2=C1NC(=S)N[C@H]2c1ccccc1OC(F)F 67172422 MJBHZFXZSXWWHX-PKHIPVCBSA-N 464.484 5.930 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1ccc(C(F)(F)F)cc1 67217720 ZBVCRTLWDQVNQL-UHFFFAOYSA-N 497.470 5.475 0 40 JKAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)cc1Cl 67217768 CDNORAPMNVIYOK-UHFFFAOYSA-N 489.981 5.288 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(Cl)c3)no2)cc1C 67245155 YEAVFOGRPBDRGT-UHFFFAOYSA-N 459.980 5.560 0 40 JKAB COc1cccc(Cn2cnc3sc(-c4nc(-c5ccccc5Cl)no4)c(C)c3c2=O)c1 67260431 UOLGFZWVQNYBNQ-UHFFFAOYSA-N 464.934 5.194 0 40 JKAB Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccc(Cl)cc3n2)cc1 79060663 QJKOVSLJKCBISO-UHFFFAOYSA-N 478.983 7.563 0 40 JKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 100397679 UTDUNZNSGCGVMQ-OVIUEIEUSA-N 484.596 5.158 0 40 JKAB O=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2 100861439 DLGSMKFRBXDCPB-RJVUUZSNSA-N 471.923 5.779 0 40 JKAB CC(C)C(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(Br)s1 101089891 LBJJPZCKWZCKKS-NRFANRHFSA-N 473.436 6.959 0 40 JKAB COc1cc(OC)c([C@H]2C3=C(O)C[C@H](c4ccc(O)cc4)CC3=Nc3onc(C)c32)cc1OC 102726589 DDIRAZDKXCUYPC-OYLFLEFRSA-N 462.502 5.322 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)[C@H]1C[C@@H]2CC[C@@H]1C2 103062742 FOUZHOVKULBYCM-ICGULJKJSA-N 481.065 5.680 0 40 JKAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CCC2 104255471 GJLHWIXHJNABBW-FWILBYITSA-N 484.596 5.764 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N1Cc1ccc(F)cc1 106689768 PTZFZQZFQBGXTA-CFRMEGHHSA-N 460.505 6.204 0 40 JKAB CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@]4(C)[C@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C 118936436 RPJPDBGGGUIMLT-LUSHPWJOSA-N 456.755 8.430 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 138973653 VSHUOQBJZDZNJG-UHFFFAOYSA-N 491.293 5.611 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 222408000 DWTWPBDTHDHTHL-HSZRJFAPSA-N 461.071 5.853 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc2ccccc2c1 222752390 KMSPPHBRWWFWMH-UHFFFAOYSA-N 464.974 5.005 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc4ccccc34)ccc2Cl)c1C 222850244 UUWYZAWXNJSRAE-UHFFFAOYSA-N 479.001 5.841 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NC(C)(C)Cc3ccccc3)c2)cc1 222922736 OBIOLCPLSMNGFL-UHFFFAOYSA-N 456.995 5.200 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 223179387 FVOLJCYZYSFIBY-FQEVSTJZSA-N 465.421 5.403 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 223180448 ORYPWFHYESLLFZ-NDEPHWFRSA-N 488.697 5.621 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)c(Cl)c2)cc1 223217159 JKPGTMQRYQIGQA-QGZVFWFLSA-N 469.006 5.429 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)ccc2C)c(C)c1 223428938 ZSCSYUGOHFJVRH-QFIPXVFZSA-N 464.631 5.829 0 40 JKAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1 223488738 XCXCWYCXBYRCSD-OAHLLOKOSA-N 451.394 5.100 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 223535378 WAZPJKLPZVRWNX-WXVAWEFUSA-N 493.047 5.582 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 223541764 BOICSQLNWSYDDQ-NRFANRHFSA-N 481.489 6.116 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 223929738 OAJFUMHCUMVEOB-HSZRJFAPSA-N 479.448 5.713 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl 224109903 QMQXRGLCTHXBRA-AREMUKBSSA-N 481.011 5.496 0 40 JKAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)n1C 224123879 IDBBBVPXCBTEQR-TVVQXOPJSA-N 494.108 6.041 0 40 JKAB COc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1COc1ccccc1C(C)(C)C 224176864 XOKIAUJDOZENNX-SFHVURJKSA-N 451.994 6.716 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c1 224189811 RXASTPWYABHMGY-ZEQRLZLVSA-N 455.539 5.305 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 224216387 BHJJQZSOBVUWCC-DNQXCXABSA-N 455.539 5.525 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)c1 224226172 QCNMAGRDSVLLEE-CLJLJLNGSA-N 453.615 5.429 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224317993 GVEHBSAABXLZGS-SFHVURJKSA-N 481.489 5.974 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)cc1 224326799 VJRVQAKGEMILQY-SVBPBHIXSA-N 467.642 5.683 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1CSc1ccccc1 224329338 VJUUWNVTVRPLDJ-UHFFFAOYSA-N 453.007 5.603 0 40 JKAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2OC)c1 224576987 WCANOAQQIUGENO-RPBOFIJWSA-N 456.571 5.067 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2C)o1 224583493 FNGGGBBSKWFTQL-JWQCQUIFSA-N 476.001 6.489 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224656444 IPVPXPONSKDMQU-HSZRJFAPSA-N 459.030 5.224 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 224672345 MXTPCQDHIFUAGL-GOSISDBHSA-N 451.032 5.252 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224810632 HGYSEUXKXTVKMX-LJAQVGFWSA-N 486.656 5.627 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 224910577 KSIOAYWGUPQZFK-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Br)c(C)c1 225078353 WUNMAKRLDWXNQN-UXHICEINSA-N 489.454 5.085 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 225226996 XFWWXJCZEXVRRG-HXUWFJFHSA-N 485.466 5.475 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225268372 KMCWHSIIOOHVKD-PMERELPUSA-N 498.667 5.771 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1C 225279309 IIFLFHYSYVPHFI-SVBPBHIXSA-N 498.608 5.412 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1 225581957 ZZWWJUROJPAUDW-KAYWLYCHSA-N 487.673 5.698 0 40 JKAB CCOc1ccccc1NC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(C)cc3)ccc2s1 225854344 IQEWQOSNYRGXFP-UHFFFAOYSA-N 494.638 6.076 0 40 JKAB S=C(Nc1ccc(CSc2ccccc2)cc1)NC1(c2ccccc2Cl)CCCC1 225855577 ULADDGZKPKBOAB-UHFFFAOYSA-N 453.076 7.388 0 40 JKAB C[C@H]1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225978988 WKUPJVFGLCPRDT-INIZCTEOSA-N 462.038 5.446 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3sncc3c2)Cc2ccc(Cl)cc2)cc1 226000988 YHENLOREDZSWQH-UHFFFAOYSA-N 486.018 5.088 0 40 JKAB COC(=O)CC[C@H](C)[C@@H]1CC=C2C3=CC[C@@H]4C[C@H](OC(=O)OC)CC[C@]4(C)[C@@H]3CC(=O)[C@]21C 253537533 MKXPYGLVNSLDFW-RSXZERSKSA-N 458.595 5.405 0 40 JKAB biogenic,in-vitro Cc1nc2ccc(C(=O)N3CCC4(CC3)Oc3ccc(Cl)cc3[C@H]3OCCC[C@@H]34)cc2[nH]1 257264656 LVLXPHRCRHOEPR-WMZHIEFXSA-N 451.954 5.060 0 40 JKAB CN(Cc1ccccc1)[C@H]1CC[C@H](N(Cc2ccc(Cl)cc2)c2cccc3ccccc23)[C@H]1O 257336594 YPDPWSZZJSKYIQ-DTXPUJKBSA-N 471.044 6.524 0 40 JKAB C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Br)cc3F)o2)S1 260756080 DDNVWZYSPIGJKI-TVNIXMEMSA-N 458.356 5.833 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc2Cl)c(C)c1 408545756 NYHUAFWIIPLCGR-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1NC(=O)c1cccc(Cl)c1 408554583 CKPKMIFCBJIPOI-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(Cl)c2)cc1 408557483 OCNIXQAXRWTZQT-UHFFFAOYSA-N 479.791 6.675 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1 408576883 YJVHZDPYLLRERE-SDNWHVSQSA-N 483.524 6.420 0 40 JKAB O=C(Nc1ccccc1I)c1cc(Cl)ccc1OCc1ccccc1 408586758 PIIBAYUBSTUJRT-UHFFFAOYSA-N 463.702 5.776 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C1=O 408603148 QJWYKUGBDQQDEQ-RGVLZGJSSA-N 454.454 5.208 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2Cl)cc1 408615409 PZTBNOZLKWXMGO-UHFFFAOYSA-N 491.012 5.969 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@@H]1CC(=O)N(c2ccccc2)C1 408638929 DPOGOFWTKGLKHO-MRXNPFEDSA-N 451.320 5.233 0 40 JKAB CCOc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1OCC 408680921 TYWLLROGKKCTOL-UHFFFAOYSA-N 464.436 5.003 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(F)cc2)cc1 408694755 MHAMJUNQYVUUBD-UHFFFAOYSA-N 464.500 6.426 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nn2-c2ccccc2)c1 408696372 ANVIDOSFKHASAI-UHFFFAOYSA-N 476.330 5.045 0 40 JKAB Cc1cc(C(C)C)cc(C)c1CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1 408982229 JDRIMLRBHRBAJI-WBYKHBECSA-N 488.678 6.640 0 40 JKAB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 409044449 CFHAIIZXVVZNNV-CDORBJOZSA-N 465.980 6.380 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2ccccc2Cl)cc1 409065501 SVLXWONMUHYIKY-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1 409087438 CNBBZSUISGTAAH-UHFFFAOYSA-N 482.911 5.188 0 40 JKAB COc1cc(CNc2ccc(C)c(C)c2)cc(I)c1OCc1cccc(F)c1 409113087 DLZGRSZYEHMAEP-UHFFFAOYSA-N 491.344 6.247 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CCOc4ccccc4)c4ccccc34)C2=O)cc1 409123585 DAHXGACQTJIFTN-UQQQWYQISA-N 454.551 6.270 0 40 JKAB O=C1NC(=O)/C(=C/c2cn(CCOc3ccccc3Cl)c3ccc(Br)cc23)S1 409131540 JIGNEFHSRQGVKL-NVMNQCDNSA-N 477.767 5.460 0 40 JKAB CCC(=O)Nc1cc(OC)c(C(=O)O[C@@H](C(=O)c2ccc(OC)cc2)c2ccccc2)cc1Cl 409180229 XFOPWCLMUWCFNN-RUZDIDTESA-N 481.932 5.487 0 40 JKAB O=C1S/C(=C/c2cccn2-c2ccc(Br)cc2)C(=O)N1c1ccc(Cl)cc1 409188768 AHYDADFYHSQBNE-LDADJPATSA-N 459.752 6.134 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3cccc(C)c3C)cc2Br)cc1Cl 409256906 QOPVOWIYFWJBOX-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)c1 409345068 KFPRUFFLGCKAAI-UHFFFAOYSA-N 484.965 5.179 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O 409347096 OKMPCDJGIHVSIZ-VIZOYTHASA-N 455.750 5.630 0 40 JKAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O 409354129 YRUIHNTUYFMIQM-PXLXIMEGSA-N 460.511 5.163 0 40 JKAB Cc1c(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)cccc1-c1ccc(OC(F)(F)F)cc1 643551651 DESMXPYCJNJYMZ-UHFFFAOYSA-N 474.454 5.789 0 40 JKAB CCCc1cc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)no1 643570124 LTANTSDQXMVJOP-UHFFFAOYSA-N 479.665 5.367 0 40 JKAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCN1C(=O)CCc1ccc(Cl)cc1 643582433 ZNMUIFFLXFWWNT-DEOSSOPVSA-N 485.068 5.851 0 40 JKAB CCCc1cc(C(=O)N2CCN(CC(C)C)CCCN(C(=O)CC(C)C)c3ccccc3C2)no1 2037912835 QAWHLHQRGLFQNU-UHFFFAOYSA-N 482.669 5.010 0 40 JKAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccccc4C(F)(F)F)c3n2)cc1 649539 OLPKDSSDXPKERM-UHFFFAOYSA-N 476.405 5.291 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc1Br 659590 PMCXXPGSSOYURO-UHFFFAOYSA-N 455.283 6.047 0 40 JKAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccccc3)c(=O)[nH]c2c1C 875218 YTQVMFCWGFZMHB-UHFFFAOYSA-N 471.582 5.273 0 40 JKAB COc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(C(C)C)cc2)cc1 921798 MOVYCVYBTDSMCX-MHZLTWQESA-N 486.616 5.446 0 40 JKAB COc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccccc3C)n2-c2ccccc2)cc1 925178 RQSFOTCNGQYBIL-LJQANCHMSA-N 474.586 5.283 0 40 JKAB Cc1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 1093545 UJJBAUFZNBFWNF-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3cccc(C)c3)N(Cc3ccccc3Cl)C2=S)cc1 1251084 HQACSORGIZXJDW-HSZRJFAPSA-N 494.016 5.188 0 40 JKAB COc1ccc2cc(CN(CCc3ccccc3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 1327549 NNCZYZUYFDWOFM-UHFFFAOYSA-N 461.949 5.467 0 40 JKAB CCOc1cc(NC(=O)c2cccc(F)c2)c(OCC)cc1NC(=O)CCc1ccccc1 1341195 ZBKVYVWIOOIOEC-UHFFFAOYSA-N 450.510 5.447 0 40 JKAB CCOC(=O)[C@H](Cc1c(F)cccc1Cl)c1ccnc2c(-c3ccc(Cl)cc3)cnn12 1405605 INWVFZRLLMCXOO-QGZVFWFLSA-N 458.320 5.732 0 40 JKAB Cc1ccccc1CN(C(=O)Cc1ccccc1)[C@@H](C(=O)Nc1ccc(N(C)C)cc1)C(C)C 1410674 LSDQYCPYGFENLL-MUUNZHRXSA-N 457.618 5.296 0 40 JKAB O=C(NCc1cccnc1)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 1517191 TWVYXTXVDORBJO-UHFFFAOYSA-N 466.250 5.047 0 40 JKAB Cc1cccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)c2)c1C 1785697 HWAKYXLNNOSNLE-UHFFFAOYSA-N 473.960 5.030 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1cc(Cl)ccc1Cl 1882922 NHCMVNGSYBXUAV-UHFFFAOYSA-N 452.124 7.361 0 40 JKAB Cc1ccc(C)c(NC(=O)COc2ccc(C(=O)Nc3c(C(C)C)cccc3C(C)C)cc2)c1 1916230 JNXIFEILQVFTLD-UHFFFAOYSA-N 458.602 6.820 0 40 JKAB CC[C@@H](NC(=O)c1ccc(COc2ccccc2Br)o1)c1ccc(C(C)C)cc1 2114521 WQRISJIHMHVCTC-OAQYLSRUSA-N 456.380 6.626 0 40 JKAB O=C(N[C@@H](OC[C@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccccc1Br 2136983 NHOWDDFUHDJVCH-QBIMZIAESA-N 498.676 5.156 0 40 JKAB CCC(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2 2198645 YZUFYQPJYBTXQT-UHFFFAOYSA-N 471.815 7.964 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 2231849 NSQBXWIXCREEJE-UHFFFAOYSA-N 483.058 6.553 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2ccc(F)cc2)cc1 2248991 LYTUEZCXSMSJFD-RPWUZVMVSA-N 472.545 5.329 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@@H]1c1ccc(F)cc1 2251186 KTTQWHWXFAJFKK-DHIUTWEWSA-N 460.509 5.838 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1OC 2257884 UPFFEFTWYMTOKW-DHIUTWEWSA-N 478.961 5.223 0 40 JKAB Nc1c(C(=O)Nc2cccc3ccccc23)c2nc3ccccc3nc2n1-c1cccc(Cl)c1 2291884 JYMPVVLHADANFX-UHFFFAOYSA-N 463.928 6.215 0 40 JKAB COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(C)c(C)c2)cc1 2328553 VUEGYFGDIMESMA-UHFFFAOYSA-N 464.616 5.276 0 40 JKAB COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)c2ccc3ccccc3c2)cc1 2360514 NUOQAYIBMYTQRG-UHFFFAOYSA-N 481.577 5.983 0 40 JKAB C[C@@H](C(=O)N[C@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 2360789 XJXSZQGJYWPFMH-RBTNQOKQSA-N 474.560 5.438 0 40 JKAB CC[C@H](C)COC(=O)c1c(N)n(-c2cccc(Br)c2)c2nc3ccccc3nc12 2372346 LEJBNQOOPGGSKW-ZDUSSCGKSA-N 453.340 5.121 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1cccc2ccccc12 2384435 LIVLMZAWEORMLV-UHFFFAOYSA-N 471.969 5.923 0 40 JKAB c1ccc([C@@H]2N=C(CC3=N[C@@H](c4ccccc4)[C@@H](c4ccccc4)O3)O[C@@H]2c2ccccc2)cc1 2557045 BVEHHQYXICTXGR-SYQUUIDJSA-N 458.561 7.199 0 40 JKAB CCOc1cc(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)ccc1NC(=O)CC 2586500 VARUPOPUHBGYEE-UHFFFAOYSA-N 498.608 5.928 0 40 JKAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(Cl)c3Cl)nnc2-c2cccnc2)c(C)c1 2622611 JDVBKTDEZOZDAJ-MRXNPFEDSA-N 498.439 6.372 0 40 JKAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3cc(F)ccc3C)ccc2C)cc1Cl 2623610 PWSKHILWFFBNHC-UHFFFAOYSA-N 492.956 5.166 0 40 JKAB COc1cc(Br)cc2c1Oc1nc(-c3ccccc3)nc(SCc3ccccc3)c1C2 2716011 YQHMQFZOPNOPNJ-UHFFFAOYSA-N 491.410 6.904 0 40 JKAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C)c2)c1C 2726200 WGYQOLYRBYRWAY-LJQANCHMSA-N 475.614 5.295 0 40 JKAB COc1ccc(CNC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)cc1 2759064 NXCRJJJXVOWHAE-UHFFFAOYSA-N 461.359 5.911 0 40 JKAB Cc1nn(Cn2cc(NC(=O)c3ccc(COc4ccc(Cl)cc4Cl)o3)cn2)c(C)c1Cl 2795537 YVPSLIUGGCLGAG-UHFFFAOYSA-N 494.766 5.587 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cccc(C(F)(F)F)c1 2798667 HARSFJPGLNQHLJ-GFCCVEGCSA-N 471.426 6.301 0 40 JKAB Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1C 3011142 WRQMLNPKVTWWQD-JXFKEZNVSA-N 458.440 5.141 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3Cl)nc3ccccc23)cc1 3212883 UFICQMGZWRECOH-UHFFFAOYSA-N 499.781 7.291 0 40 JKAB COc1ccccc1NC(=S)Nc1ccc(Cl)cc1NC(=S)Nc1ccccc1OC 3225300 ONXGYUWWPVYUDT-UHFFFAOYSA-N 473.023 5.975 0 40 JKAB CC(C)c1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN2CCC[C@@H](O)C2)c1=S 3277903 BGWDJDWMQUDSLE-QGZVFWFLSA-N 477.461 5.915 0 40 JKAB COc1ccc(-c2nnc(SCc3c(F)cccc3Cl)n2-c2cccc(C(F)(F)F)c2)cc1 3341378 ZRFZWSLXZOQVJT-UHFFFAOYSA-N 493.913 7.047 0 40 JKAB CCCCCn1nc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2c1=O 3362272 IUYYANUPKUTUKE-UHFFFAOYSA-N 495.885 5.054 0 40 JKAB Cc1sc2nc(SCc3cc(=O)n4c(-c5ccccc5)csc4n3)n(C(C)C)c(=O)c2c1C 3416702 FEWIVJMPZBRPIC-UHFFFAOYSA-N 494.667 5.684 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1)c1cccc2ccccc12 3436711 CRIBRIKWYZVVKK-UHFFFAOYSA-N 455.486 5.636 0 40 JKAB Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)cc1Cl 3452634 DPTGJNDWECBYSN-UHFFFAOYSA-N 483.804 6.033 0 40 JKAB Cc1ccccc1CCN(Cc1cc2cccc(C)c2[nH]c1=O)S(=O)(=O)c1ccccc1Cl 6444259 UFPHGCSMCPQWTE-UHFFFAOYSA-N 481.017 5.232 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 8612600 HRIYSGPPKDEAEW-QHCPKHFHSA-N 474.969 6.094 0 40 JKAB aggregator COc1ccc(C2=NN(C(=O)CSc3cn(C)c4ccccc34)[C@H](c3ccc(OC)cc3)C2)cc1 8642705 GPWBIUHSEYZJOQ-SANMLTNESA-N 485.609 5.666 0 40 JKAB aggregator O=C(NCc1nnc(SCc2ccccc2)n1-c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 8685159 YZJOYUZUECHUGE-UHFFFAOYSA-N 476.621 5.531 0 40 JKAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 8686649 WKOXYIKIELUZSJ-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB aggregator CC[C@@](C)(NC(=O)c1ccccn1)C(=O)N[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C 8751043 YQCVBBBVRGSOFD-JIOUWNFXSA-N 462.421 5.531 0 40 JKAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)c1 8758598 SAFZDGBXVWXBOF-HXUWFJFHSA-N 471.557 5.043 0 40 JKAB COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSC1=N[C@H]2C=CC=C[C@H]2S1 8781253 ZJSWXOKLATVVPW-AJILGYDVSA-N 466.657 5.215 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1F)c1ccccc1Cl 8810398 UATQDQAPQSDYNW-UHFFFAOYSA-N 472.847 5.551 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)NCc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 8832776 BMIHJWHPUZCBTI-UHFFFAOYSA-N 494.016 6.085 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)cc1 8833321 DIQPTFPUUWHCIJ-UHFFFAOYSA-N 475.570 5.815 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Cn3cncn3)cc2)c1 8852776 OOOFRINOUAQJDR-UHFFFAOYSA-N 468.435 5.398 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)/C=C/c4cccs4)cc3)s2)cc1 9062295 MNUSZMRWSNFPCG-OUKQBFOZSA-N 462.556 5.179 0 40 JKAB Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 9064591 ROWRRYGQHISGQH-UHFFFAOYSA-N 461.568 5.170 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1cccc(OCc2ccccc2)c1 9142361 YAHKFXQLCXOQGK-UHFFFAOYSA-N 465.789 6.353 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O)Nc1ccccc1 9233065 KEOMOGGWRRQLAD-ONUIUJJFSA-N 494.572 6.094 0 40 JKAB Cc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)c1 9238135 IPQQBRZAAYTVNV-LEWJYISDSA-N 461.978 5.305 0 40 JKAB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc4ccccc4n32)c1 9288259 XUUAUVIWHCSSIO-XMMPIXPASA-N 458.493 5.120 0 40 JKAB CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccc(C)cc1 9296191 NNWDEZFMSSAAIX-JCMHNJIXSA-N 450.604 5.363 0 40 JKAB COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)COc1ccc(Cl)cc1Cl 9303938 AKIVTMSWXDDPBD-GLYQVZKVSA-N 464.389 5.276 0 40 JKAB COc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(F)cc2)N2N=CNC2=N3)c1OC 9345267 NNFOLZZIXOCFNA-ILBGXUMGSA-N 490.922 5.301 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@H]2C)cc1 9492329 UYMWPGBBZUJYKW-DYESRHJHSA-N 463.607 5.415 0 40 JKAB COCCCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)nnc1-c1ccccc1Cl 9500480 TYPSLCMJEHHBEC-CYBMUJFWSA-N 483.396 5.547 0 40 JKAB CCN(C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1)c1nc2c(C)cccc2s1 9507092 INNWDGCNYZRZGG-UHFFFAOYSA-N 495.626 5.105 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nnc(C3CC3)n2C)cc1 9729322 MKTZXGSJQAVRPJ-VWLOTQADSA-N 497.624 5.324 0 40 JKAB C[C@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(=O)NCCC1=CCCCC1 9953082 BOYYRNIKZMTZOX-UXHICEINSA-N 485.673 5.441 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)Nc1ccc2oc(Cc3ccccc3)nc2c1 10120096 WBGWQKYZVZANKX-NTCAYCPXSA-N 499.364 7.093 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 10330219 TVKYITQBIKPKFW-UHFFFAOYSA-N 479.783 5.085 0 40 JKAB CC1(C)Cc2c(c(-c3ccccc3)nc3oc4c(=O)n(Cc5ccccc5Cl)cnc4c23)CO1 12324796 DOZYQVCCOWSEAJ-UHFFFAOYSA-N 471.944 5.758 0 40 JKAB COc1ccc(N2C(=O)[C@@H](C)S[C@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1 12416944 WJWVPECCUIXCDT-PUAOIOHZSA-N 464.974 5.217 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)Cc1ccsc1)c1ccc(F)c(Cl)c1 12483237 CKUXVQUJXSTSBX-RUZDIDTESA-N 485.024 6.307 0 40 JKAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(CNc3ccc(Cl)cc3)n2Cc2ccccc2)cc1 12492829 HAHXTTGWXAWXDR-LJQANCHMSA-N 492.048 6.020 0 40 JKAB COc1ccc(C2=Nc3ccc(OC)cc3C(c3ccc(-c4ccc(OC)cc4)cc3)=NN2)cc1 12497663 MVDDAQWGBLGJTH-UHFFFAOYSA-N 463.537 5.813 0 40 JKAB CCOc1cc(/C=C(\c2nc(C)cs2)c2nc3ccccc3n2C)cc(Br)c1O 12548287 CQEQJYFJIYBUCU-DHDCSXOGSA-N 470.392 5.794 0 40 JKAB COC(=O)c1c(NC(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc(C)c1C 12568579 XBBOTSMPMHDJEJ-UHFFFAOYSA-N 488.565 5.471 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)N[C@@H](C)CCc2ccccc2)n1-c1ccccc1 12608300 SFNSOCFFAQIEGY-ICSRJNTNSA-N 460.603 5.454 0 40 JKAB Cc1ccc(-n2c(NN=Cc3ccc(F)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 12650639 KKILWMSQQZXZCM-UHFFFAOYSA-N 462.550 5.192 0 40 JKAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N(C)Cc1c(C)nn(Cc2ccccc2Cl)c1C 12755078 HOPNACRBCKGRCF-AREMUKBSSA-N 477.008 5.124 0 40 JKAB O=C1CCc2cc(C(=O)Nc3nnc(SCc4c(Cl)cccc4Cl)s3)ccc2N1 12978779 AVVOQZRMYGKMKZ-UHFFFAOYSA-N 465.387 5.274 0 40 JKAB CCc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccc(OC)c2OC)cc1 13026051 WAELQSDFBXWIOD-VWLOTQADSA-N 476.573 5.306 0 40 JKAB Cc1cc2cc(CN(Cc3cccnc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498870 BOXZXSSXCAOBHB-AREMUKBSSA-N 485.636 5.041 0 40 JKAB Cc1ccc(/C=C2\CCCC3=C2N=C2SC=C(c4ccccc4)N2[C@@H]3c2ccc(C)cc2)cc1 13552182 UKAOFLRECXUOAG-FVQUOCSTSA-N 460.646 8.283 0 40 JKAB COc1ccc(CCN(Cc2cc3cc(C)cc(C)c3nc2Cl)C(=O)c2ccccc2C)cc1 13562006 NFWVCXBIHGGXFW-UHFFFAOYSA-N 473.016 6.707 0 40 JKAB COc1ccc(CNc2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)cc1OC 13562746 VTJGZAVTDMWVQU-UHFFFAOYSA-N 454.505 5.832 0 40 JKAB C/C(=C\C(=O)Nc1ccc(S[C@H](C(=O)Nc2ccc(Cl)c(C)c2)c2ccccc2)cc1)C(=O)O 13579149 YDPLTJGCZHSOQH-BRGVFWSASA-N 495.000 6.090 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(Cc2ccccn2)C4)cc1 13723863 HNUCACSFZNSMIZ-UHFFFAOYSA-N 484.430 5.360 0 40 JKAB biogenic CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 13805604 YVQWDFQSTXLOGM-UHFFFAOYSA-N 471.797 5.568 0 40 JKAB Cc1ccc(-c2nc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C(C)C)cs2)cc1 14634995 ITPQWCKWYSBOHG-UHFFFAOYSA-N 452.967 5.873 0 40 JKAB CC[C@@]1(C(=O)c2ccc(Br)cc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)OC 15276731 ZXPTXUOWQDMNMS-OPXMRZJTSA-N 479.326 5.057 0 40 JKAB CCCCc1ccc(NC2=C[C@H](c3ccc(OC)cc3OC)N(c3ccc(CCCC)cc3)C2=O)cc1 15304708 VMFXMGJRAQQCEA-SSEXGKCCSA-N 498.667 7.473 0 40 JKAB COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)OCc3ccc(Cl)cc3)c2n1 15670763 KAWRCMQDKVDMOU-UHFFFAOYSA-N 461.827 5.434 0 40 JKAB CC1CCN(CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Br)cc2)CCCC3)CC1 15946527 WYGMGDAKQWYAEL-UHFFFAOYSA-N 490.467 5.312 0 40 JKAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4ccc(Br)cc4)c(Cl)c1=O)(C3)C2 16428696 PUKJCYUPIVQVNY-NAZSJPOASA-N 492.801 5.173 0 40 JKAB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3cc(F)ccc3F)nccn2n1 16842409 QONIIQJFPVOMQZ-UHFFFAOYSA-N 468.529 5.584 0 40 JKAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3c(C)cc(C)cc3C)c2C)c(C)o1 17316122 KERPTVMNYKRHTD-UHFFFAOYSA-N 459.550 5.175 0 40 JKAB Cc1ccccc1CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)C1 19858195 RRDUSQJKQZRQRO-HXUWFJFHSA-N 499.032 5.621 0 40 JKAB Cc1ccccc1CN(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 20012688 XGJBMTDNJQGRBH-VWLOTQADSA-N 483.033 5.033 0 40 JKAB Cc1cccc(N(CC(=O)N(C)Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 20045502 SIGLTERXYIXAHO-UHFFFAOYSA-N 477.413 5.156 0 40 JKAB O=S(=O)(NCCSCc1ccc(Cl)cc1Cl)c1ccc(Oc2ccccc2)cc1 20050510 KGWKKGRVCWYZTK-UHFFFAOYSA-N 468.427 5.997 0 40 JKAB CC(C)c1ccc(CCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 20111260 YRHYVYXDIYWWGR-UHFFFAOYSA-N 456.995 5.237 0 40 JKAB O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)c1cccs1 20894818 UMKQFCWJWCQZLX-UHFFFAOYSA-N 451.598 5.292 0 40 JKAB CCOc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Cl)c1OCc1ccc(Cl)cc1 22073864 AQHIKFWSCQFPAB-UHFFFAOYSA-N 460.445 6.885 0 40 JKAB CC[C@@H](C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255351 ZWQSCUPTHFRCDD-LJQANCHMSA-N 475.976 6.410 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)cc1 22530346 IIMDDBGYWSSDCJ-IBGZPJMESA-N 450.542 6.105 0 40 JKAB COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)COc1ccc2ccccc2c1 22533586 WVSZFBAUBKSBQG-UHFFFAOYSA-N 452.510 6.291 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(Cl)ccc3N3CCOCC3)o2)cc1Cl 22563883 NLVQIBPDZROFPD-RMKNXTFCSA-N 457.357 6.050 0 40 JKAB O=C(c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1)N1CCN(Cc2ccccc2)CC1 22714036 NXOZXYSPOAEOPM-UHFFFAOYSA-N 477.612 5.133 0 40 JKAB Cc1cccc(C)c1NC(=O)CCCSc1nc(CN2CCOCC2)nc2sc(C)c(C)c12 23074687 DMTYEJWCDJPXFG-UHFFFAOYSA-N 484.691 5.268 0 40 JKAB COc1ccc(CC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1 23109507 VRRCBHWUTCDGJN-UHFFFAOYSA-N 477.655 5.981 0 40 JKAB C[C@H](NC(=S)Nc1cccc(Cl)c1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182476 LKOFQHKTBSYWAR-SBUREZEXSA-N 489.085 5.779 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc2nc(S[C@H](C)C(=O)Nc3ccccc3C)cc(C)c2c1 33087785 MXCNRFLOMICPSM-GOSISDBHSA-N 471.648 5.001 0 40 JKAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN[C@H]2CCC[C@@H](C)[C@H]2C)cc1 35401523 KWTDNYWMQJKEKM-RIGRGULHSA-N 469.629 5.940 0 40 JKAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCc3ccc(Cl)cc3Cl)co1)CC2 36358302 VMPSMCWUACROAG-UHFFFAOYSA-N 476.356 5.101 0 40 JKAB COc1ccc(-c2noc3nc(C)cc(C(=O)Nc4ccn(Cc5ccc(C)cc5)n4)c23)cc1 36618922 XJSPANZMDQERRI-UHFFFAOYSA-N 453.502 5.012 0 40 JKAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)cc1OC 40717298 ATSXJSPJQKFVQF-UHFFFAOYSA-N 475.570 5.564 0 40 JKAB Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)c3cccc(Br)c3)cc2Cl)n1 48354918 OJMNMFYFUIERES-CQSZACIVSA-N 475.774 5.368 0 40 JKAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4c[nH]c5ccccc45)n3)cn2)cc1 49155224 AALXVKLHYGYCNB-DEOSSOPVSA-N 494.555 5.211 0 40 JKAB biogenic,in-vitro CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1 57317121 XRZPZOBUSMFECP-UHFFFAOYSA-N 471.601 5.213 0 40 JKAB CCOc1cccc2c1N(S(=O)(=O)c1ccc(C)cc1)C(C)(C)c1ssc(=S)c1-2 59501059 MRDWJOSDAKWXIV-UHFFFAOYSA-N 463.671 6.357 0 40 JKAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N[C@@H](C)COc1ccccc1C(F)(F)F 60012668 QKQSLWANJQCZTH-AWEZNQCLSA-N 451.876 5.109 0 40 JKAB CCCCc1ccc(NC(=O)c2cnc3scc(-c4cc(OC)ccc4OC)n3c2=O)cc1 64788081 DSGIQIGRJCGSGA-UHFFFAOYSA-N 463.559 5.035 0 40 JKAB COc1cccc(Cn2c(SCc3cccc(Cl)c3)nc3c(oc4ccccc43)c2=O)c1 67259849 TUMMACBQKYTDOJ-UHFFFAOYSA-N 462.958 6.145 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1C 67289781 YKWOUCGRXKUEHF-UHFFFAOYSA-N 490.938 6.416 0 40 JKAB O=c1c2c(ncn1Cc1ccccc1Cl)c1cc(F)ccc1n2Cc1ccc(F)cc1Cl 72328624 QNOKBXDTMZSKJK-UHFFFAOYSA-N 470.306 6.033 0 40 JKAB CC(C)c1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc1 79188530 SBDJBSCAMUHVMW-XCESRKLTSA-N 490.596 6.438 0 40 JKAB O=C(Oc1cc(-c2cccc(C(F)(F)F)c2)c2oc(=O)sc2c1)c1ccc(Cl)c(Cl)c1 89774539 FVVPRUHFVOQSJL-UHFFFAOYSA-N 485.266 7.066 0 40 JKAB CC1(C)[C@H]2CC[C@@]1(C)c1nc(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nnc12 100251736 DORXPKWARDAMKP-FNZWTVRRSA-N 460.603 5.356 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1Cl 100912591 ONSLCKWIYPZTSG-BDTNDASRSA-N 453.325 5.353 0 40 JKAB CC1(C)CC(=O)C(C(c2ccc(SC(F)(F)F)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 102487050 SBSVHPLSHVMGNQ-UHFFFAOYSA-N 468.537 5.531 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OC(F)F 106725798 KRLVWBOSIDNZHB-SXGWCWSVSA-N 470.291 5.296 0 40 JKAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 106751511 RIPCBEIZKOIQIV-YQNUULROSA-N 493.366 5.705 0 40 JKAB Fc1ccccc1COc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1Cl 108076396 OAGXCTOJKBSZIH-UHFFFAOYSA-N 454.998 5.551 0 40 JKAB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118933571 YSRULNAZMTVRCE-VKAXMUNKSA-N 491.760 8.648 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]23)cc1 170612440 DPGGBJAWSFEQMS-JMORWYBYSA-N 494.638 5.115 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1F 214352275 RTASISKOJFXKDC-ZVHZXABRSA-N 481.520 6.179 0 40 JKAB Cc1[nH]c2ccccc2c1/C=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O 215198117 DMUFABXGZBFRFI-VCHYOVAHSA-N 474.323 5.317 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 222480657 OBDDJLWSHDSILQ-HYBUGGRVSA-N 456.652 5.041 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC(C)C)c(Br)c1 222491732 TVTZDZITTMAARS-JOCHJYFZSA-N 489.454 5.031 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12 222700646 OQLHHZBNKGIDQT-RUZDIDTESA-N 485.455 6.411 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 223040330 HBBPYBCZUCJACJ-HXUWFJFHSA-N 461.071 5.854 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1C 223145183 XNDWGHQGJIPMOF-OALUTQOASA-N 491.495 5.323 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223282971 HFHMIRUSGOXYBZ-SFHVURJKSA-N 462.204 5.396 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1 223348026 HEQJGVWKQFXHDP-ABYGYWHVSA-N 486.656 5.545 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1C 223361154 KEVJSZAANPQEIU-RUZDIDTESA-N 479.020 5.112 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1 223404032 RSVSEAWNXPOTEO-IRPSRAIASA-N 486.656 5.545 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223419125 GQHYUIHASIWYJL-QGZVFWFLSA-N 493.431 5.031 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1C 223545819 UNWLBNZWBKZILU-VWLOTQADSA-N 493.445 5.076 0 40 JKAB Cc1ccc([C@H](NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c2ccccc2)c(C)c1 223641456 CTCAXMQUEQBSNB-MIKFSWKUSA-N 450.538 5.573 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 223928190 UASDWTBIUOJCAA-OAHLLOKOSA-N 483.823 5.502 0 40 JKAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224064248 BCMANZYPYZUMRF-VWLOTQADSA-N 452.639 5.129 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1cccc(Cl)c1 224147619 WVPGDYARDNRVTL-UHFFFAOYSA-N 459.929 6.972 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1 224241461 YEEMBNCLGBPIGT-AREMUKBSSA-N 479.020 5.194 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 224359868 FRMFUAGKDDRROP-HHHXNRCGSA-N 492.660 5.615 0 40 JKAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 224543592 ZLZKCWFNSIQZPA-UHFFFAOYSA-N 454.401 5.830 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(CC)cc1 224606523 BSSMJWHSLBOHRM-LJAQVGFWSA-N 486.656 5.357 0 40 JKAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 224791565 GERRRXNIFJBXDX-HNNXBMFYSA-N 470.985 5.238 0 40 JKAB Cc1ccc(CN(C(=O)CSc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224844072 MGBTXBGJLYPYLL-MUUNZHRXSA-N 486.681 5.786 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224866875 HRYHNZFBKVLAHP-LJAQVGFWSA-N 498.667 5.690 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 224957012 ZDHFTEPREZXAON-UHFFFAOYSA-N 481.593 5.035 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1Cl 224969615 DPACUEJRDLYNHC-BJKOFHAPSA-N 496.419 6.834 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C(C)C 225230468 YRPBVCDQEXMZGM-IBGZPJMESA-N 489.454 5.285 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccccc3Cl)no2)n1Cc1ccccc1Cl 225538630 ZMDRHGVWZYKRFI-UHFFFAOYSA-N 495.391 6.094 0 40 JKAB O=C(NCCSCc1ccccc1Cl)C1CCN(Cc2ccc(Cl)cc2F)CC1 225576330 OJXSOFGTLHJUBJ-UHFFFAOYSA-N 455.426 5.394 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 225588020 RWXQUYMCZRDWLK-VGSWGCGISA-N 481.489 5.949 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2c(F)cccc2Cl)cc1 225619712 CFEIHWKJBADREK-HMAPJEAMSA-N 489.037 5.670 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225664952 DLNAOVUPQODXLX-OPAMFIHVSA-N 499.479 6.088 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 225739347 HUBMJFLDXPQQFL-JPYJTQIMSA-N 479.448 5.875 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c(C)c1 225760181 NZHOBWBLSBWNQT-NDEPHWFRSA-N 486.656 5.403 0 40 JKAB CCOc1ccc(C2(NC(=S)Nc3ccc(C(=O)N4CCCCC4)cc3)CCCC2)cc1 225870933 QOFNISBXHQZYIF-UHFFFAOYSA-N 451.636 5.467 0 40 JKAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1cc(C)c2nc(N)sc2c1 226311939 MERFJGTYGGUUPE-UHFFFAOYSA-N 485.201 5.038 0 40 JKAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2cccc(Cl)c2)CC1)N1CCCCC1 257210858 BWLGUJZAXJAXEJ-UHFFFAOYSA-N 489.443 5.697 0 40 JKAB CCn1cc(CCc2nc(N3CCC[C@H]3c3cccc(F)c3)ncc2C(=O)O)c2ccccc21 257214201 CLAAOYNECXDIDF-DEOSSOPVSA-N 458.537 5.415 0 40 JKAB CC(C)c1ccc(OCCNc2ncc(C(=O)O)c(COc3ccc(F)c(Cl)c3)n2)cc1 257267306 MGRUYRSPTLNKIW-UHFFFAOYSA-N 459.905 5.161 0 40 JKAB CCOc1ccccc1-c1cc(-c2cc(CC)ccc2OCC(=O)O)nn1CCc1ccccc1 257318418 VNVVNFXAPJFSDV-UHFFFAOYSA-N 470.569 5.884 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NC1CCCCCC1 408550442 CCODSGIWMHKXIY-UHFFFAOYSA-N 471.406 5.012 0 40 JKAB Cc1cccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3Cl)cc3cc(Cl)ccc32)c1 408579078 MKPXPSLJHJUPHN-UHFFFAOYSA-N 481.339 5.218 0 40 JKAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 408615556 QOJJZSXCXVZQMS-NDEPHWFRSA-N 468.578 5.573 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4cccc(C)c4)cc3)C(=O)[C@H]2C1 408686331 SEODYQMKLRRJCJ-NOZRDPDXSA-N 466.537 5.885 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Oc5ccccc5C)cc4)c3)C(=O)[C@@H]2C1 408689368 YRCUMOVUXZAYEI-LOSJGSFVSA-N 466.537 5.885 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(C)c(C)c3)nc2-c2ccc(Br)cc2)c(C)c1 408695559 RIDSVCZCYLWIEB-UHFFFAOYSA-N 475.390 6.183 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(Br)cc3)nn2-c2cccc(C)c2)cc1 408697725 LNPASFFGXYJZDI-UHFFFAOYSA-N 490.357 5.353 0 40 JKAB Cc1cccc(-n2nc(C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(Br)cc2)c1 408700192 ZIGQFVXSHTVBPV-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB O=C(O)CCc1ccc(-c2ccc(F)cc2)n1NC(=O)c1ccc(N2Cc3ccccc3C2)cc1 408974042 WJDAKIWTRAUUQQ-UHFFFAOYSA-N 469.516 5.216 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)o2)cc1 409006686 KNVBWBWAIHREKA-UHFFFAOYSA-N 462.369 5.067 0 40 JKAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 409105031 HXQXPQJMZKGAAG-UHFFFAOYSA-N 456.615 5.768 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O[C@@H](C)CC 409108340 WGFUEDQAJYJONQ-SGPNVBEDSA-N 493.785 5.776 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3)c(OCC)c2)c2ccccc21 409113423 ICWWAGLLVGPGNC-JCMHNJIXSA-N 492.413 6.724 0 40 JKAB CC(C)N1C(=O)S/C(=C\c2cn(CCCOc3ccccc3Cl)c3ccccc23)C1=O 409126590 CWIQTFUAXXBLBA-HMAPJEAMSA-N 454.979 6.209 0 40 JKAB Cc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409134905 OTKMFPVYOCJUKG-UHFFFAOYSA-N 456.995 5.408 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)cc2)cc1C 409345551 MAWLMAWIENGTRA-UQQQWYQISA-N 486.593 5.600 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409388817 FLFMJDVUTSCZEX-LLVKDONJSA-N 482.216 5.340 0 40 JKAB Cc1ccc(OCc2ccccc2)c(-c2ccc(C(=O)O)c(CCc3cc(Cl)cc(Cl)c3)n2)c1 585265245 KGHHQWMSSQSKKN-UHFFFAOYSA-N 492.402 7.426 0 40 JKAB COc1ccccc1C(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643581887 AMLFOGHFUADXOL-SANMLTNESA-N 478.592 5.953 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCc3cccnc3)cc2Cc2cccc(c2)C1 2037949519 QLIGPWYXXQAAGX-UHFFFAOYSA-N 457.618 5.377 0 40 JKAB O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccccc1I 677512 HPPNJQLXXRQRRJ-UHFFFAOYSA-N 458.230 5.491 0 40 JKAB O=C(Nc1cccc2ccccc12)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 848733 YBDLRYHKMXCAIW-UHFFFAOYSA-N 466.850 6.474 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 922518 JQOQRXXIYLEVFG-HHHXNRCGSA-N 492.641 5.224 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=O)Nc3cccc(Cl)c3)cc2c1 1335615 UDKSNFAGIZYYKE-UHFFFAOYSA-N 491.975 5.823 0 40 JKAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccccc4-c4ccccc4)ncnc32)cc1C 1346428 SIGWMRRXSMFKTB-UHFFFAOYSA-N 465.582 5.830 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(OC)cc2)cc1 2155829 AECRCZLAYRPKAY-AREMUKBSSA-N 469.537 5.215 0 40 JKAB biogenic CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2cccs2)N1c1ccc(N2CCCC2)cc1 2177873 NVYLMINASHCDRC-DEOSSOPVSA-N 450.995 5.930 0 40 JKAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OC 2206093 WQOOQBRPTQYKTG-DEOSSOPVSA-N 498.560 5.787 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccccc2F)cc1 2227704 MZVKAASCSOWXJT-UHFFFAOYSA-N 468.941 5.466 0 40 JKAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1)Nc1cccc(F)c1 2230303 WCQWRILNGHYXMJ-UHFFFAOYSA-N 458.971 5.443 0 40 JKAB CCN(CC)C(=S)Sc1nc(Nc2ccc(C)c(C)c2)nc(Nc2ccc(C)c(C)c2)n1 2296506 KZNJJKYCGVDNCQ-UHFFFAOYSA-N 466.680 6.311 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc2sc(C)c(C)c2c1=O 2385009 XJATXQQZTBBTQA-UHFFFAOYSA-N 465.600 5.618 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)CCc4ccccc4)nn32)cc1 2407032 KVBDBTQBUWADOO-ZEQRLZLVSA-N 453.546 5.004 0 40 JKAB COc1ccc([C@H](CNC(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)N(C)C)cc1 2615951 DWUOZZCQXNJLAA-NRFANRHFSA-N 469.010 5.090 0 40 JKAB O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)Nc1ccc2c(c1)OC(F)(F)O2 2635912 ILJVAYKPVVWZDC-UHFFFAOYSA-N 473.935 5.369 0 40 JKAB CC[C@H](c1nnc(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)n1Cc1ccccc1)N(C)C 2660182 VEUFPCSAJIDDBR-GOSISDBHSA-N 493.464 5.080 0 40 JKAB COc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1Cl 2693315 GQQGPZUMHTWASD-UHFFFAOYSA-N 493.976 5.133 0 40 JKAB O=S(=O)(c1ccc2ccccc2c1)N1CCN=C1SCc1ccc(Cl)c(Cl)c1 2711726 AAAWBBNJKNNCNQ-UHFFFAOYSA-N 451.400 5.440 0 40 JKAB COc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1 2714867 HDOJMEDXSABIGP-UHFFFAOYSA-N 460.459 6.859 0 40 JKAB COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(Cl)c(Cl)c1 2889717 BPSUCKDTLTYHRJ-UHFFFAOYSA-N 485.186 6.523 0 40 JKAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cccc(Cl)c4)c3N2)cc1OC 3012367 WADFXUVVZWTAIJ-YLJYHZDGSA-N 494.901 5.144 0 40 JKAB Cn1nc(C(F)(F)F)c(COC(=O)Nc2ccc(Cl)cc2)c1Sc1ccc(Cl)cc1 3116679 RRZBDZILAILLKQ-UHFFFAOYSA-N 476.307 6.646 0 40 JKAB CCOc1cc(C(=O)NC(=S)N(CC)c2cccc3ccccc23)cc(OCC)c1OCC 3281362 DDXWFJAELKRBCI-UHFFFAOYSA-N 466.603 5.577 0 40 JKAB O=C(c1ccc(Br)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1COc2ccccc2O1 3655337 YCXWHEIUDLVBSG-FQEVSTJZSA-N 478.298 5.205 0 40 JKAB O=C(CCCCCCCC(=O)Nc1nc2c(s1)CCCC2)Nc1nc2c(s1)CCCC2 3664360 KBOGDZRKMNCZGX-UHFFFAOYSA-N 460.669 5.665 0 40 JKAB O=C(O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O 3882112 SHMQLCFNRHPQHR-JTHBVZDNSA-N 471.900 5.002 0 40 JKAB biogenic CCc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccc(Cl)cc4C)ccc3o2)cc1 6283985 GCZZPTCBAZMZAT-UHFFFAOYSA-N 479.989 5.911 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc3ccccc32)cc1 6297039 CCIITCSXXMXBON-UHFFFAOYSA-N 491.922 6.437 0 40 JKAB CCOc1cccc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)c1 6631292 OLCFXRRNYXSASC-UHFFFAOYSA-N 471.738 6.562 0 40 JKAB c1ccc(-c2ccc(-c3cs/c(=N\c4nc(-c5ccccc5)cs4)n3-c3ccccc3)cc2)cc1 8408127 WPDZRUIEJJJHLM-GCUVURNUSA-N 487.653 8.229 0 40 JKAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1C 8612146 HOIRFWSTUMHYNU-UHFFFAOYSA-N 459.600 5.879 0 40 JKAB CCC[C@H](CNC(=O)CN1C(=O)N[C@](CCC)(c2ccccc2)C1=O)c1ccc(Cl)cc1Cl 8726934 OEEGESNARASCBD-CRICUBBOSA-N 490.431 5.241 0 40 JKAB Cc1ccc(OCCCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c(C)c1 8756016 XYNKAKXUWSXRET-JOCHJYFZSA-N 471.576 6.172 0 40 JKAB CCOP(=O)(OCC)c1nc(Cc2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2 8868817 MUWUGNUWDRDLAB-UHFFFAOYSA-N 494.484 5.651 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)cc3n2)cc1 8900270 PRFITFCNLFKAAE-UHFFFAOYSA-N 491.378 7.110 0 40 JKAB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2cc(Cl)ccc21 8922787 ASTSVZAWVDVMRS-PMERELPUSA-N 481.979 6.323 0 40 JKAB Cc1c(C)c(C)c(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)c(C)c1C 8923086 LSAZMIPXYUNJFR-GDLZYMKVSA-N 476.016 5.932 0 40 JKAB CC(C)CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 9169683 ZGGAVVDTHYSFQP-UHFFFAOYSA-N 465.015 5.080 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2)n1 9185055 RSGQUTMBDXHXTF-UHFFFAOYSA-N 469.570 5.599 0 40 JKAB CCCc1nnc2n1N[C@H](c1ccc(OCC)cc1)[C@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9294996 KGGZMPZQPVCXST-WOJBJXKFSA-N 491.539 5.046 0 40 JKAB O=C(C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)=NC1=O)Nc1ccc(F)cc1 9386462 MGIIZKZTQHCLQE-CTNGQTDRSA-N 496.951 5.250 0 40 JKAB CC(C)(C)C(=O)NC(=S)Nc1ccc(-c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)cc1 9404953 MOUVEGWBIUFZNQ-UHFFFAOYSA-N 470.664 5.072 0 40 JKAB C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1 9606825 WXSFVIFLOKWHEL-QFIPXVFZSA-N 497.668 5.350 0 40 JKAB Nc1nnc(SCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)s1 9612612 GGNMNZJBFUZBKF-UHFFFAOYSA-N 474.036 5.223 0 40 JKAB CC(=O)Nc1ccc2c(CSc3nnc(-c4ccc(F)cc4)c4ccccc34)cc(=O)oc2c1 9703540 KFDKVGJHNRSGSN-UHFFFAOYSA-N 471.513 5.793 0 40 JKAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1 9813583 ULHVGVOHFPAZKJ-UHFFFAOYSA-N 482.656 5.737 0 40 JKAB CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(C2CC2)n1-c1ccccc1 9865147 RVIJHXUJIZOWDI-UHFFFAOYSA-N 477.453 5.110 0 40 JKAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N[C@H](C)c2ccc3ccccc3c2)o1 9952325 BHLDRCLQXXSHMO-CVEARBPZSA-N 451.523 5.471 0 40 JKAB COc1cc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCCCC3)c2cc1OC 9969403 ZGEYLQDWODDABG-UHFFFAOYSA-N 460.983 5.119 0 40 JKAB CCc1ccc2ncc(S(=O)(=O)c3ccc(C)cc3)c(Nc3ccc4c(c3)OCCO4)c2c1 9969545 NJIQQBUJVDLKBQ-UHFFFAOYSA-N 460.555 5.453 0 40 JKAB CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)nc2c1 10119717 DZFRXBSCSGYSAG-UHFFFAOYSA-N 490.184 7.379 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12)Nc1ccc(Oc2ccccc2)cc1 12486815 AFRMJZOKTCUZTA-UHFFFAOYSA-N 498.007 7.473 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 12521376 AZLGRKGGXSQEMH-UHFFFAOYSA-N 464.974 5.784 0 40 JKAB CCOc1ccc2nc(SCC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)[nH]c2c1 12529582 DQDVFRCRGALRDB-UHFFFAOYSA-N 453.951 6.138 0 40 JKAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)c1cc(Cl)sc1Cl 12534826 BFXBERRJNFXTLF-UHFFFAOYSA-N 453.420 5.206 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cc(F)c(F)cc2Cl)sc2c1CC[C@@H](C)C2 12549242 XQLZYYDLNORIPG-MNOVXSKESA-N 485.936 5.165 0 40 JKAB CCOc1ccc(C(C)=O)cc1COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1 12551397 FAZQENBLOXRWAL-UHFFFAOYSA-N 497.657 5.966 0 40 JKAB O=C(Nc1ccc(N2CCCCC2)cc1)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F 12556418 LXAHISLCDNHJNU-UHFFFAOYSA-N 483.416 5.548 0 40 JKAB O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 12634031 FHPYOBCXRARYKU-UHFFFAOYSA-N 496.592 5.654 0 40 JKAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Sc2ccc(F)cc2)cc1NC(C)=O 12947639 SOGZKTQGFLZNCE-UHFFFAOYSA-N 480.970 5.398 0 40 JKAB CCOc1ccc(CCC2CCN(Cc3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)cc1 13007564 ZIAKVNSAJQAQEY-UHFFFAOYSA-N 468.598 5.173 0 40 JKAB COc1ccc(CN(C)Cn2nc(-c3ccc(Cl)cc3)n(-c3ccc(C)cc3)c2=S)cc1OC 13073173 RMYKCAVWGSCBTE-UHFFFAOYSA-N 495.048 6.139 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2OC)ccc1C 13101759 IIOXWUXGYNGBJY-UHFFFAOYSA-N 458.967 5.125 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2ccc(NC(C)=O)cc2)sc2c1CC[C@@H](C)C2 13130351 SKUMUVDHQVNKEV-KGLIPLIRSA-N 460.621 5.127 0 40 JKAB O=c1[nH]c(CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)nc2sc3c(c12)CCC3 13134255 NVQKBCLJJFPRAS-UHFFFAOYSA-N 479.030 5.817 0 40 JKAB COc1cccc2cc(C(=O)Nc3nc4ccccc4s3)/c(=N/c3ccc(C)cc3C)oc12 13382167 WOGJMNFDMYLSOL-RFBIWTDZSA-N 455.539 6.153 0 40 JKAB Cc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)c3ccc(F)cc3)c3ccccc3)C[C@@H]2C)cc1 13614755 LJJSBQGZUWOZSN-PZGXJGMVSA-N 478.567 6.961 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2cccc(Cl)c2C)cc1 13632424 FKKMLYSQMPNTGU-UHFFFAOYSA-N 469.006 5.132 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)cc2)S(C)(=O)=O)c1 13649806 NWFJBCJEONHUKO-OAQYLSRUSA-N 478.658 5.750 0 40 JKAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 13675305 IXJGGCGAXDMLAJ-NRFANRHFSA-N 478.658 6.201 0 40 JKAB CN(c1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1)S(=O)(=O)c1cccs1 13681143 OVPATCZDJPNUQY-UHFFFAOYSA-N 499.013 6.271 0 40 JKAB COc1cc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)ccc1O 13739505 RSFLVXHYRLNIHJ-FQEVSTJZSA-N 477.460 5.745 0 40 JKAB O=C(c1cccnc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 13817483 MZVZHDUUHPBUDG-HXKBJWFLSA-N 496.419 5.207 0 40 JKAB Cc1cc(-c2csc(-c3ccc(NC(=O)c4ccco4)cc3)n2)c(C)n1[C@H]1CCS(=O)(=O)C1 14069871 KDHOBHXRKPKNBG-IBGZPJMESA-N 481.599 5.100 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3)ccc2C)c1 14154288 RIVQDELBQYMTFS-UHFFFAOYSA-N 468.644 5.076 0 40 JKAB CCc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 14270084 ZPEBVQJPNLHUEO-VMPITWQZSA-N 461.370 6.048 0 40 JKAB CC(C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 14270094 OWVSVHSEBKLFNY-CSKARUKUSA-N 459.398 6.903 0 40 JKAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)ccc3o2)c1 14270858 VRTYCGVUONMTCW-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCC(Cc2ccccc2)CC1 14361394 UYOCASRCNFQGGZ-UHFFFAOYSA-N 483.637 5.018 0 40 JKAB Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)c1 14396202 FEFXRAZDOVIOLT-UHFFFAOYSA-N 464.631 5.079 0 40 JKAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 14400723 KSUNVOPOLCGCNV-CYBMUJFWSA-N 483.348 5.339 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1 15911202 QGAFVHMMKRQENJ-UHFFFAOYSA-N 458.465 5.501 0 40 JKAB COc1cccc(/C=C(/C(=O)O[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c2ccccc2)c1 15980948 DJTKFTWVYJANOD-BHXZKHSPSA-N 487.555 6.885 0 40 JKAB CCOc1cc(C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2ccccc2OC)cc(OCC)c1OCC 16031683 UPMJQMWLDRYCIQ-GNPWNAQMSA-N 497.632 5.400 0 40 JKAB biogenic COc1cc(/C=C/c2nc3cc(C)c(C)cc3s2)cc(Br)c1OCC(=O)N(C)C 16043692 ACEOSUPNXCUQAM-VOTSOKGWSA-N 475.408 5.322 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccco4)ccc3o2)cc1Br 16226757 KFDCBSIWVVQRPS-RMKNXTFCSA-N 498.358 5.385 0 40 JKAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)c(Cl)cc1Cl 16491350 CHTNCOXJSLOXJL-UHFFFAOYSA-N 475.825 5.609 0 40 JKAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 16739944 DOUBIMVQISCNOX-GFCCVEGCSA-N 464.340 5.237 0 40 JKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(SCC(=O)OCc4ccccc4)ncnc32)c1 16757735 YHPBKKDQMRUWHB-UHFFFAOYSA-N 465.578 6.231 0 40 JKAB Cc1ccc(C)c(-n2c(-c3ccccc3)nn(CC(=O)Nc3cc(Cl)ccc3Cl)c2=S)c1 16769762 RYQSKVVAGVVQHA-UHFFFAOYSA-N 483.424 6.633 0 40 JKAB Cc1n[nH]c(O)c1[C@H](c1cccc(OCc2ccc(Cl)cc2Cl)c1)c1c(O)n[nH]c1C 20033499 OTIQAMCAVBFSLX-UHFFFAOYSA-N 459.333 5.227 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C(C)C)cc2)c(OC)c1 20104087 JGDAAPRBZWJTLH-GOSISDBHSA-N 498.601 5.034 0 40 JKAB C[C@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccccc1 20234775 OJJGQHOQKDWRKH-INIZCTEOSA-N 496.938 5.432 0 40 JKAB CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc1 20411368 QAVDDBBLYYYLMQ-UHFFFAOYSA-N 459.571 6.144 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)ccc3o2)cc1OC 20412005 CDIVENPEPBBZCH-GXDHUFHOSA-N 484.483 6.563 0 40 JKAB Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)oc2ccc(Br)cc12 21149700 NTQUBRIFOYHUAL-UHFFFAOYSA-N 455.377 6.133 0 40 JKAB COc1ccc(C2=N/C(=C/c3cc4ccc(C)cc4nc3Sc3ccc(C)cc3)C(=O)O2)cc1 21595147 OJJIKZBPAIJVAL-PCLIKHOPSA-N 466.562 6.356 0 40 JKAB Oc1c([C@@H](c2ccc(F)cc2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ncnn12 22031287 WBLWTUCPLYXVAV-RUZDIDTESA-N 499.615 5.132 0 40 JKAB CC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1 22059479 HFQRXXWTCQBULQ-DSNGMDLFSA-N 451.469 5.459 0 40 JKAB in-vitro COc1cccc([C@@H](CNC(=O)c2cc(C3CC3)nc3onc(C)c23)c2c[nH]c3ccccc23)c1OC 22196555 ARQODLWKDMJDKZ-JOCHJYFZSA-N 496.567 5.469 0 40 JKAB CC(C)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 22530645 BVTBNWZKEUTZJP-UHFFFAOYSA-N 497.488 5.018 0 40 JKAB Cc1nn(C)c(C)c1Cc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1 22750098 XGAXPSQSPMAABF-UHFFFAOYSA-N 491.842 5.170 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)N(Cc2cccc(Br)c2)C2CC2)c1 23112934 UVWUDTKYSGTRKO-UHFFFAOYSA-N 455.352 5.438 0 40 JKAB C[C@@H](NC(=O)Nc1cccc(Cl)c1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182671 GEWNVDHAGZJTKL-UZUQRXQVSA-N 473.017 5.614 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nnc(-c4ccco4)n3Cc3ccccc3)[nH]c(=O)c2c1C 23989344 HGJQGNKXECWYJI-HNNXBMFYSA-N 463.588 5.355 0 40 JKAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)NC(=O)NC12CC3CC(CC(C3)C1)C2 25387942 YIPQEOXSXLXYGT-UHFFFAOYSA-N 478.643 5.245 0 40 JKAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CC(=O)N1CCN(c2cccc(Cl)c2)CC1 27546839 BINDFXPJZGBRDW-MUUNZHRXSA-N 499.014 5.024 0 40 JKAB Cc1cc2ccccc2n1CC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 32124887 PPCZDZBGOCWFFT-UHFFFAOYSA-N 457.599 5.459 0 40 JKAB O=C1OC(c2ccccc2I)=N/C1=C\c1ccc(-c2cccc(Cl)c2)o1 33014931 UGCTXGSCDXZRBV-BOPFTXTBSA-N 475.669 5.549 0 40 JKAB O=C(c1cc(-c2ccccc2)n(-c2nc3ccccc3s2)n1)N1CCC(N2CCCCC2)CC1 33435895 HTFYMIYFSCYTGW-UHFFFAOYSA-N 471.630 5.240 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1 33741122 HAJLXFGPMSWLQY-UHFFFAOYSA-N 472.825 5.773 0 40 JKAB CCc1ccc(N2C(=O)/C(=C\c3ccccc3OCc3ccccc3Cl)SC2=S)cc1 35039228 OHOHIKUUJNYLNU-HZHRSRAPSA-N 466.027 6.887 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1Cl 35271956 ISMHRRXZFBQXRR-UHFFFAOYSA-N 455.297 5.445 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc(Cl)cc1 57417070 FNMFIBUGAVRSSR-UHFFFAOYSA-N 459.955 5.030 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)NCCC1=CCCCC1 57472756 UKAIPSVQMOVSHE-UHFFFAOYSA-N 468.022 5.197 0 40 JKAB CC(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1 57473426 BQWMMXNIGJYXTD-UHFFFAOYSA-N 463.628 5.555 0 40 JKAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)[C@H](C)Oc3cccc(C(C)C)c3)n2)cc1 59299867 XUQSJBOXFAJNDV-IRXDYDNUSA-N 451.592 5.537 0 40 JKAB Cc1cc(Nc2nc(Nc3ccc(Cl)c(C)c3)nc(Sc3nncn3C)n2)ccc1Cl 59431845 NYKCFDMKVXGZHR-UHFFFAOYSA-N 473.393 5.562 0 40 JKAB Cc1cc(C)n(CC(=O)Nc2ccc(C(C)C)cc2)c(=O)c1-c1nc(-c2ccc(Cl)cc2)no1 62728215 MIZURVZSHILZOW-UHFFFAOYSA-N 476.964 5.598 0 40 JKAB O=c1c2ccccc2c(-c2nc(-c3ccccc3Br)no2)nn1-c1ccc(F)cc1 64950002 GQFZUGOFVDZEPW-UHFFFAOYSA-N 463.266 5.004 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5ccc(OC)c(F)c5)n4ccn3n2)cc1 67260710 MMOOKDNOHLCMQP-UHFFFAOYSA-N 477.565 5.663 0 40 JKAB C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 71877904 WCGUUGGRBIKTOS-QLHYCYMOSA-N 456.711 7.090 0 40 JKAB biogenic,in-vitro COc1ccc([C@H]2CC3=Nc4onc(C)c4[C@H](c4ccc(OC)c(OC)c4)C3=C(O)C2)cc1OC 102718389 PJYPMAZMKHYGDF-GKVSMKOHSA-N 476.529 5.625 0 40 JKAB COc1cccc2c1O[C@@]1(C)C[C@H]2N(C(=O)c2cccs2)C(=S)N1c1cccc(C)c1 102906757 PZMKIJXFSICAIK-KOSHJBKYSA-N 450.585 5.552 0 40 JKAB CN1/C(=C2/C=NN(c3ccccc3)[P@@]2(=O)Nc2cc(Cl)ccc2Cl)C(C)(C)c2ccccc21 103443253 UTGWVFYVONFUCS-CBPXDUTKSA-N 497.366 7.744 0 40 JKAB COc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2 104699917 ICZKZEJXWGDXFE-ICFOKQHNSA-N 470.550 5.587 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@H]4[C@H]5OC(=O)[C@]4(CCC5(C)C)CC[C@]23C)C1(C)C 105367591 LRSKMNLPUCXLLZ-ABDFVVRBSA-N 498.748 7.335 0 40 JKAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)C(=O)c1ccc(F)c(F)c1 105818501 ZXQUITRZLDBTJQ-NWCRWOLESA-N 459.448 6.021 0 40 JKAB Fc1cccc(COc2c(Br)cc(CNc3cccc(Cl)c3)cc2Br)c1 106111717 JLAYRBQBWCMZOF-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1cccc(Cl)c1 107017589 AUYKHXUXRZEMJL-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2C)cc1C 109024741 LTMXJAOZDZWQGJ-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB CC(C)(C)c1cc(CCc2nnc(SCc3ccc(Cl)c(Cl)c3)o2)cc(C(C)(C)C)c1O 111903954 SCCFAZZOIHZIFQ-UHFFFAOYSA-N 493.500 7.755 0 40 JKAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O 214884822 XJFRIRCSKKQXOG-RQZCQDPDSA-N 487.202 6.391 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 222741980 SCDLZSXJDKXODV-HSZRJFAPSA-N 485.411 5.067 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 222976773 RWCBKUVLOVZRPJ-NHCUHLMSSA-N 455.425 5.407 0 40 JKAB COc1ccc(C(=O)N2CCc3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc32)cc1 222991277 YGYZDECGJSAIKR-UHFFFAOYSA-N 477.369 5.006 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 223180841 GSYQUTZPXPWECQ-XMMPIXPASA-N 454.680 5.567 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223272106 BMRSDYDAEWOIKG-OAQYLSRUSA-N 465.421 5.223 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1 223279984 IYQHINNGTQPODC-FQEVSTJZSA-N 487.880 6.073 0 40 JKAB O=C(NCc1ccccc1Cl)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223365634 HHXHVLKMSQKMGX-GDLZYMKVSA-N 499.010 5.805 0 40 JKAB COc1cc(C)c([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1C(C)C 223390951 NBGUVPMPEPRIJX-INIZCTEOSA-N 462.637 5.124 0 40 JKAB CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223456534 SVZMQWAEHCKMJA-RUZDIDTESA-N 468.956 5.154 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 223543275 CCDGWABBDYQEEF-OAQYLSRUSA-N 481.489 6.198 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1 223641866 NDLRWOHGUXTHAP-HSZRJFAPSA-N 489.454 5.168 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 223853697 ZSMNUCWLHPUHBF-OAQYLSRUSA-N 469.840 5.913 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1cccnc1 223886463 MKYCVSFZEWIDGI-SVBPBHIXSA-N 482.657 5.186 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N(C)C)cc3)o2)cc1 223918745 ARXKZZYCNXXMLJ-UIOOFZCWSA-N 498.608 5.371 0 40 JKAB COc1ccccc1Oc1ccc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)cn1 223979831 NTTVBSZGVZTJEN-UHFFFAOYSA-N 468.022 6.334 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 224011070 GUWGXUWEJIQROO-KRWDZBQOSA-N 463.405 5.157 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224033864 PUAIVNSHCWPFLY-HSZRJFAPSA-N 461.071 5.339 0 40 JKAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)cc1Cl 224044412 VXAUFPWMPZBKJE-RPBOFIJWSA-N 497.064 5.691 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 224064520 YZUPCZJPPOPCAH-KRWDZBQOSA-N 485.477 5.906 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224160282 IGFWTDASJHVDAQ-MHZLTWQESA-N 488.697 6.032 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 224198749 FAUWWLUSRQKEAX-SANMLTNESA-N 463.021 5.357 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1COc1ccc2ccccc2c1 224318498 GPYRRCZNDJQVSR-UHFFFAOYSA-N 491.612 7.831 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 224467747 FUQTXXRCGSSOCF-NRFANRHFSA-N 467.462 5.560 0 40 JKAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 224628802 QXIQWQSFMIROCK-OAQYLSRUSA-N 467.462 5.213 0 40 JKAB COc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224636272 TWMKAWBYMJQYIP-NDEPHWFRSA-N 486.656 5.409 0 40 JKAB Cc1cccc(CN(C(=O)CSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224817717 JOHFVYUCCUJSKL-NDEPHWFRSA-N 486.681 5.786 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)c1 224850564 IXKYHMVNYBKNAN-LOSJGSFVSA-N 489.622 6.020 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224937319 CLEDWPLFPVDFCK-QGZVFWFLSA-N 479.448 5.613 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2c(C)cc(C)cc2C)cc1OC 224977925 AELIFJJVFVQPOU-ZHZULCJRSA-N 450.560 5.100 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225073959 VVCPHBCTKPDJRJ-NRFANRHFSA-N 451.007 5.046 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)o1 225120444 BXOCYHPHYAOYKU-SFTDATJTSA-N 454.983 5.408 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225420138 DJVIGISDDJPYTN-JOCHJYFZSA-N 497.488 5.569 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 225523577 DLQDVGHEQBNTAJ-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225589849 ROQDCHWCMZNAAN-MHZLTWQESA-N 472.629 5.057 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(C(C)(C)C)cc1 225744920 ISBIXZZQABXALU-GOSISDBHSA-N 480.655 5.448 0 40 JKAB Cc1cc(N2C[C@@H](C)C[C@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225988937 ZDUCPKVXLUKHJE-OALUTQOASA-N 486.129 6.109 0 40 JKAB O=C(N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1)C1(c2ccccc2)CCOCC1 257246478 IUGYFKYRZVHGRM-UHFFFAOYSA-N 458.577 5.266 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CC2)CO[C@@H](Cc2cccc(F)c2)C3)cc1NCc1cccnc1 257274210 NJZKSBDNUACEHK-SANMLTNESA-N 473.592 5.395 0 40 JKAB Cc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H](C(=O)O)[C@@H]([C@@H](NC(=O)OCc3ccccc3)C(C)C)O[C@@H]21 257297802 RIWCIFKWAOQHQH-UCKGJNPHSA-N 481.589 5.264 0 40 JKAB O=C(O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)CCn1c(C2CCCCC2)nc2ccccc21 257316250 VEUJRNTZWXREQL-UHFFFAOYSA-N 487.522 5.606 0 40 JKAB COc1cc(C(=O)Nc2ccccc2C)cc(I)c1OCc1ccc(C)cc1 408552500 IZLGZNPZZQYOHP-UHFFFAOYSA-N 487.337 5.748 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccccc1F 408555636 HLUBFBDPCOMTQE-UHFFFAOYSA-N 472.516 6.256 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1 408573083 LSGQIWVLDIMRAG-BMRADRMJSA-N 467.550 5.725 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 408584199 MXWALDADQVAANH-OAQYLSRUSA-N 464.631 5.729 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cccc1C(C)C)c1ccccc1 408585160 BSCWAJJTLMGEDI-UHFFFAOYSA-N 466.603 5.269 0 40 JKAB CCc1nnc(S/C(=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)O)o1 408633541 ZTUGBKPUNHSCSW-BKUYFWCQSA-N 466.946 6.235 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@H]1CC(=O)N(c2ccccc2)C1 408638928 DPOGOFWTKGLKHO-INIZCTEOSA-N 451.320 5.233 0 40 JKAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 408706052 UDZCBVVBTBJVSE-UHFFFAOYSA-N 452.576 5.210 0 40 JKAB O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc3nc(SCc4cccc5ccccc45)sc3c2)[C@H]2C=C[C@H]1C2 408750758 RIVJPXYKVKTJKI-KTIFSJKTSA-N 486.618 6.203 0 40 JKAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1 408782782 JKKIJVNDTGQYMY-UHFFFAOYSA-N 478.658 5.509 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 409010524 FHTFRNCNCUBTPG-NGZBARDMSA-N 468.962 5.331 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)Cc2ccccc2)c(C)c1 409056958 FQFZUOXKKHWBLS-UHFFFAOYSA-N 471.022 5.403 0 40 JKAB CCCc1sc2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(-c3ccccc3)c(=O)c2c1C 409118830 QHHOEHKREZPKQU-UHFFFAOYSA-N 477.655 6.056 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cn(Cc3ccccc3F)c12 409129960 MWHRIUHTUDABCT-MYYYXRDXSA-N 470.569 6.628 0 40 JKAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2Cl)o1 409174640 WDQFJIVRHFHHHB-UHFFFAOYSA-N 452.761 5.500 0 40 JKAB CCOc1ccc(-c2nc(NC(=O)CCC(=O)c3cc(OC)ccc3OC)sc2C)cc1 409203658 YHLWMWLDGDGKHK-UHFFFAOYSA-N 454.548 5.136 0 40 JKAB Cc1ccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1 409220904 HNHROOUIPBXPOH-OEAKJJBVSA-N 491.385 5.738 0 40 JKAB COc1cc(CNc2ccc(C)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409266851 YTHBRZRQJYUIGE-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1OCC 409355125 BUOHUEFDMWBBMO-JLPGSUDCSA-N 490.581 5.702 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCCOc2ccccc2)C1=O)c1ccc(Cl)cc1 409362749 GMMMDDXHBAQMAS-LFVJCYFKSA-N 493.968 5.717 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1O[C@@H](C)CC 409374285 LIKGNUSCKXJTDG-WQZUMXOESA-N 496.629 5.863 0 40 JKAB COc1cccc(C(=O)N2CCCCCCN(Cc3cccc(OC)c3OC)Cc3ccccc32)c1 643563016 CLJCMRCBOPUXAL-UHFFFAOYSA-N 488.628 5.935 0 40 JKAB CCCCCCN1CC[C@H]2CC(=O)N(Cc3ccccc3)C[C@H](O)C(C)(C)COCCC[C@H]2C1 1534613280 RFGUWEABCXOARS-QKDODKLFSA-N 472.714 5.121 0 40 JKAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)C3(c4cccc(F)c4)CCOCC3)C2)n1 2037845912 NQVOCYZMLLUVTK-NRFANRHFSA-N 474.576 5.351 0 40 JKAB CCN(CC)CCn1c2ccccc2n2c(C(C)=O)c(-c3ccc(Br)cc3)nc12 716203 DUYDIZZMHLHQOA-UHFFFAOYSA-N 453.384 5.263 0 40 JKAB Cc1c(NC(=O)c2cccc3c(Br)cccc23)cccc1-c1nc2ncccc2o1 834935 IRTUYYWCIZVOMQ-UHFFFAOYSA-N 458.315 6.366 0 40 JKAB COc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccccc2)cc1 870417 MQYWEOLXSNWIRA-UHFFFAOYSA-N 488.613 5.511 0 40 JKAB Cc1cccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccccc2)c1 877643 UCQQBKXASQPRRI-UHFFFAOYSA-N 457.603 5.535 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 884644 IUMKPFRTSHPMJQ-UHFFFAOYSA-N 451.592 5.745 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)ccc3O)n2)cc1 920515 IBAFKLIUWAJKPP-UHFFFAOYSA-N 463.481 5.306 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 922493 GUXRXEUONQVJJS-SANMLTNESA-N 478.614 5.228 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1ccccc1Oc1ccccc1 924507 MHEPCNQJDPNBFY-UHFFFAOYSA-N 485.613 6.368 0 40 JKAB O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)Nc1ccc(Cl)cc1 924623 IERBTHIDVGLBOB-UHFFFAOYSA-N 489.004 5.313 0 40 JKAB Cc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)n2)cc1 955924 QXBPTYROMXTGAH-UHFFFAOYSA-N 451.577 5.070 0 40 JKAB C[C@@]12C(=O)N(c3cccc(OC(=O)c4ccco4)c3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 992695 LUHCXMNVFQYNMF-ZCPMNMJCSA-N 475.500 5.286 0 40 JKAB aggregator Cc1ccccc1Cn1cnc2c(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c(C)c(C)cc21 1391858 XFVHNPVLJYBNQJ-UHFFFAOYSA-N 473.520 5.829 0 40 JKAB Cc1ccccc1Cn1cnc2c(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c(C)c(C)cc21 1391877 DEXQKDLYVXEITE-UHFFFAOYSA-N 474.413 6.117 0 40 JKAB CC(C)Oc1cccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 1777025 LPNSJEUZGGUMOS-UHFFFAOYSA-N 456.929 7.341 0 40 JKAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccccc2C)S1 1833663 NOIYYGPRHYYNIN-QHCPKHFHSA-N 453.589 5.110 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(Cl)cc4)c3)nc2c1 1838379 GGXOOAGHSLLUPE-XNWJVHIKSA-N 465.380 7.967 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(C)c(C)c4)c3)nc2c1 1864721 KIDSINTXOFSBBD-INIZCTEOSA-N 462.977 7.296 0 40 JKAB CCc1c(C)sc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)c1C(=O)OC(C)C 2086355 JVUCUGMMULCAGX-UHFFFAOYSA-N 486.637 7.268 0 40 JKAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)c12 2095201 QUMXCUYIGMJYJQ-MUUNZHRXSA-N 499.563 6.017 0 40 JKAB biogenic O=c1c(SCc2ccc(Cl)cc2)c(SCc2ccccc2)cnn1-c1ccccc1 2183692 MDRVJIIAERSIEK-UHFFFAOYSA-N 451.016 6.471 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3ccccc3Cl)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1 2209612 KZVAXFGGFXAOEC-UHFFFAOYSA-N 457.961 6.039 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc1 2212026 AATQNHTXSHHEJG-HNNXBMFYSA-N 496.057 6.921 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)n2nc(SC)nc2N3)cc1 2253883 RJBADEQSUJZXML-DNQXCXABSA-N 472.545 5.708 0 40 JKAB COC(=O)c1c(NC(=O)[C@@H](C)Oc2cc(Cl)ccc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 2321716 WOYIGNSNZKFRFZ-CHWSQXEVSA-N 484.445 6.399 0 40 JKAB Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1CN1C(=O)c2ccccc2C1=O 2358916 JGYHEWRBYONPNX-UHFFFAOYSA-N 486.531 5.851 0 40 JKAB CCc1ccc(OCCCCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)cc1 2367524 DDJLLTGFCITDGI-UHFFFAOYSA-N 456.586 6.274 0 40 JKAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccccc1OC 2378430 LOVWXKWIFSVRGY-DICHSLLOSA-N 452.535 6.292 0 40 JKAB Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)OCc3ccc(Cl)cc3Cl)c1)C2=O 2379784 SNSWFDSKQHFOJZ-UHFFFAOYSA-N 491.330 6.008 0 40 JKAB COc1ccc([C@H]2C3=C(N=C4N=C(SC)NN42)c2cc(C)ccc2O[C@H]3c2cccc(F)c2)cc1 2380660 NBMALYCWTAMMLK-DQEYMECFSA-N 486.572 5.638 0 40 JKAB CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1 2434800 BFYVMGIFZLNEOW-LJQANCHMSA-N 452.919 5.360 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2-c2ccccc2)cc1 2627053 IVWMDRWLGGNYAY-UHFFFAOYSA-N 460.559 5.065 0 40 JKAB C[C@H](OC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cn1 2639225 FZGOZBLAPGJOGY-PVGUKEHMSA-N 459.304 5.639 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc3c(c2)OCCO3)N2C[C@@H](C)C[C@@H](C)C2)c1C 2659607 XRXVBSQYFGNTKU-QLODZENZSA-N 480.630 6.049 0 40 JKAB O=C(CS(=O)(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)Nc1ccccc1C(F)(F)F 2722239 JGVIHGDKDGYBBG-UHFFFAOYSA-N 490.478 5.260 0 40 JKAB Fc1cccc(Cn2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)c1 2733505 AIOHDJMUWDEFHT-UHFFFAOYSA-N 486.182 6.930 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc1 2739190 QSNRMAYHUHJWMH-UHFFFAOYSA-N 474.402 6.763 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)cc1 2908800 UEFNXFGLHUJYQX-UHFFFAOYSA-N 471.991 5.230 0 40 JKAB O=C(Nc1cccc(Br)c1)c1cc2cc(Br)cc(Br)c2o1 3179659 JOJBXWKQFBGIJM-UHFFFAOYSA-N 473.946 5.973 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1cccnc1 3258806 ZTOKAVNOKMGYJB-UHFFFAOYSA-N 499.427 5.885 0 40 JKAB CC(C)(C)c1ccc(-c2csc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)n2)cc1 3265641 FYXAVVXLAKQSMX-UHFFFAOYSA-N 498.051 8.229 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCc1cccc(C(F)(F)F)c1 3274810 DBTZYHGXYVCQSY-UHFFFAOYSA-N 466.579 6.511 0 40 JKAB Cc1ccc([C@]2(C(F)(F)F)NC(=O)C(c3nc4ccccc4s3)=C3Sc4ccccc4N32)cc1 3277620 IOEYIORMNPJTKI-DEOSSOPVSA-N 495.551 6.431 0 40 JKAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)O[C@H](C(=O)c1ccc(C)cc1)c1ccc(C)cc1 3279419 YNUZXZNMGRFIQU-VPUSJEBWSA-N 489.637 5.631 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)NC1CCCCCCC1 3286470 VXJNXVXOWUUVHJ-UHFFFAOYSA-N 456.562 5.534 0 40 JKAB Cc1cc(SCC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)c(C)cc1Br 3286822 ZSIKJYJMKUYRLD-UHFFFAOYSA-N 497.174 6.578 0 40 JKAB Cc1cc(Nc2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)n(-c2ccccc2)n1 3289979 OWWCRTQKVWVTMZ-UHFFFAOYSA-N 475.600 5.190 0 40 JKAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1c(Cl)cccc1C(F)(F)F 3373040 QPTPPWCXVWRNJM-UHFFFAOYSA-N 488.918 7.412 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\Nc3nc4c(s3)COc3ccccc3-4)c3ccccc3C2=O)cc1 3414658 HLEGQYVUPOMFEB-STZFKDTASA-N 465.534 5.651 0 40 JKAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1cc(Cl)cc(Cl)c1 6141559 YSURTYMTCDQULV-LBPRGKRZSA-N 499.397 5.040 0 40 JKAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C(C)(C)C)C3 6547277 OYVALFYIPWZOSP-OAHLLOKOSA-N 456.633 5.253 0 40 JKAB Cc1ccc(OCc2c(C(=O)Nc3ncc(Cc4ccc(F)cc4)s3)oc3ccccc23)cc1 8818920 QLHPUQOMBOFWAJ-UHFFFAOYSA-N 472.541 6.759 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cccs2)c2ccc3c(c2)OCO3)c1 8829194 PZFZUIIRPRVKNF-VWLOTQADSA-N 492.597 5.322 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)Cc3c(C)c4cc5c(C)c(C)oc5c(C)c4oc3=O)c2c1 8878061 JNWNMAOWLOJBIO-UHFFFAOYSA-N 472.541 5.164 0 40 JKAB biogenic COc1ccccc1C(=O)Nc1c(-c2cc(=O)oc3ccc(C(C)C)cc23)oc2ccccc12 8879613 HOBLFFRVEBITOR-UHFFFAOYSA-N 453.494 6.591 0 40 JKAB biogenic CCCCOc1cccc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)c1 8903796 ABDOBOSXBDODAU-UHFFFAOYSA-N 471.604 5.167 0 40 JKAB COc1ccc(NC(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]32)c(OC)c1 9033919 OKEJKONQSIJDLZ-XNFLFYSQSA-N 464.650 6.659 0 40 JKAB biogenic O=C(NCCSCc1cccc(Cl)c1)C1CCN(Cc2c(F)cccc2Cl)CC1 9063670 DUDUJADAUXLRRY-UHFFFAOYSA-N 455.426 5.394 0 40 JKAB O=c1[nH]c(CSc2nc3scc(C4CC4)c3c(=O)n2C2CCCCC2)nc2ccsc12 9218720 MPZXINFUTXPHHZ-UHFFFAOYSA-N 470.645 5.431 0 40 JKAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2Cl)cc1 9238146 ZSDAXYLQPAGZOW-RTWAWAEBSA-N 461.978 5.305 0 40 JKAB CCc1sc2nc(SCC(=O)Nc3ccccc3C)n(-c3cccc(OC)c3)c(=O)c2c1C 9283219 RDUPHTXUDIXASA-UHFFFAOYSA-N 479.627 5.366 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)s1 9304851 OCRQDKSXQTXVSC-JOCHJYFZSA-N 473.598 5.890 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O 9323725 FNRKMRBFIOXSBS-XNTDXEJSSA-N 488.812 5.920 0 40 JKAB CCCSc1nc2sc3c(c2c2nnc(SCCc4ccccc4)n12)[C@@H](C)CCC3 9345095 OMRAOYNZTKACSW-HNNXBMFYSA-N 454.690 6.616 0 40 JKAB Cc1cc(Br)ccc1N[C@@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1cccs1 9371673 NMGJYYJIIJAMHT-IBGZPJMESA-N 486.387 5.299 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)Nc1cccc(F)c1 9394648 DYFLRKFKNHOEBA-UHFFFAOYSA-N 453.564 5.003 0 40 JKAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nnc(Nc3ccccc3F)s2)cs1 9462106 FXXSJTLLSFGFHJ-UHFFFAOYSA-N 485.635 6.471 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)c2ccc(Br)s2)n1Cc1ccccc1 9606931 YXVCDEXUSNAHKR-UHFFFAOYSA-N 474.405 5.694 0 40 JKAB CCOc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2ccccc2O3)cc1 9859695 YFZYBURXSJEYSY-UHFFFAOYSA-N 483.593 6.278 0 40 JKAB O=C1c2ccccc2[C@H](c2c(-c3ccc(F)cc3)[nH]c3ccccc23)N1Cc1ccc2c(c1)OCO2 9905975 NPFBXVJYJOEUPU-GDLZYMKVSA-N 476.507 6.448 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 10038452 QSSZQSFFTHRBOK-UHFFFAOYSA-N 493.972 6.127 0 40 JKAB O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl)N1CCc2sccc2C1 10885538 MHLBAXSLUIASKE-UHFFFAOYSA-N 485.389 5.193 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nnc2-c2ccccc2)cc1 11197338 AJUPHZCEQHXXMC-UHFFFAOYSA-N 458.587 5.626 0 40 JKAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1 11866721 LWXJSTTXHIJOLC-NRFANRHFSA-N 469.509 5.444 0 40 JKAB O=C1Nc2ccc(Br)cc2[C@]12Oc1ccccc1[C@@H]1CC(c3ccc(Cl)cc3)=NN12 12130105 MKEXGUXRZHPMRU-REWPJTCUSA-N 480.749 5.451 0 40 JKAB Cc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC(C)C)cc4)=NN32)cc1 12193613 IBGRMDNJFSKPRY-AOYPEHQESA-N 477.402 6.787 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1 12464354 CPNKEBMSMLEQDO-MRXNPFEDSA-N 450.991 7.393 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)OCc2cccc3ccccc23)cc1 12632963 IUCOKVSOWQSWTL-GDLZYMKVSA-N 492.575 6.050 0 40 JKAB CC(C)c1ccccc1-n1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1cccnc1 12645755 LCJQEPRTMJURHW-UHFFFAOYSA-N 472.570 5.199 0 40 JKAB C[C@@H](OC(=O)c1ccc2c(c1)OCCCO2)c1nc2cc(Cl)ccc2n1Cc1ccccc1 13016786 KSJPKUYPUPOSRL-QGZVFWFLSA-N 462.933 5.817 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(OC)cc2OC)cc1 13025530 RTORCWTVWFXDPQ-AREMUKBSSA-N 492.572 5.142 0 40 JKAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1NC1CCCCC1)c1ccc(C(F)(F)F)cc1 13058804 BBVZFFWJJNQUQR-UHFFFAOYSA-N 466.447 6.270 0 40 JKAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CC(c1ccccc1)c1ccccc1 13146155 UJIZGWXWZMSFFO-UHFFFAOYSA-N 476.642 5.801 0 40 JKAB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)Nc4ccc(Oc5ccccc5)cc4)c23)C1 13454326 IVWNIMQWHCEOTQ-MRXNPFEDSA-N 461.612 6.339 0 40 JKAB O=C(NC1CCCC1)[C@H](c1ccccc1Cl)N(Cc1cccs1)C(=O)Cc1cccs1 13497726 BOPISIVWINLRCN-QHCPKHFHSA-N 473.063 5.834 0 40 JKAB CCC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499335 ZZBIORQIWJCENV-MUUNZHRXSA-N 498.675 5.742 0 40 JKAB c1ccc(-c2ccc(C3=NN(c4ccccc4)[C@H](c4ccc(-c5ccccc5)cc4)C3)cc2)cc1 13511020 PSPKQQMSWOZWMH-XIFFEERXSA-N 450.585 8.376 0 40 JKAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2cccc(F)c2)cs1)c1ccc2ccccc2c1 13564940 ITQLVNOIFUOPMI-UHFFFAOYSA-N 493.563 6.558 0 40 JKAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1cccc2ccccc12 13750776 PWQQMAJUTHSGOT-QQXSKIMKSA-N 464.546 5.198 0 40 JKAB COc1ccc([C@H]2C3=C(Nc4nc(SC)nn42)c2cc(C)ccc2O[C@@H]3c2ccc(C)cc2)cc1 13810896 VLHXGECSCTYMDI-IZZNHLLZSA-N 482.609 6.185 0 40 JKAB CCOc1cccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\Nc2ccccc2)c1 13940247 NDYDWNCZGDCHBH-COOPMVRXSA-N 478.346 5.774 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1cccnc1 14094508 LKRUKBMOZPRUNE-XMMPIXPASA-N 469.614 5.484 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)nc2c1 14274097 BYNSTSZMXLVCPN-UHFFFAOYSA-N 487.581 5.194 0 40 JKAB Cc1c(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 14357680 FETHIABTNJWOFL-DOMZBBRYSA-N 496.576 6.204 0 40 JKAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1 14504757 QQVQYHIWEDCUBS-UHFFFAOYSA-N 494.624 5.144 0 40 JKAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 14706402 YWWMPOHRTLWKKY-UHFFFAOYSA-N 491.579 5.414 0 40 JKAB CC(C)c1ccc([C@@H]2C(=O)N(c3ccccc3F)CC(=O)N2c2ccc(Br)cc2)cc1 15412309 FLCHBXSEGHTDAH-XMMPIXPASA-N 481.365 5.833 0 40 JKAB NS(=O)(=O)c1ccc(CCNCc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1 16401415 KXCNBBFTAYYNAS-UHFFFAOYSA-N 499.847 5.206 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)Nc2oc3ccccc3c2C(=O)c2ccc(Cl)cc2)n1 16742470 KLJKMLZGGRFEOM-UHFFFAOYSA-N 486.380 6.515 0 40 JKAB O=C(Nc1nccs1)[C@H]1[C@H](c2ccccc2)C=C[C@H](c2ccccc2)[C@H]1C(=O)Nc1nccs1 16778577 POUUNVZHAQGZPK-COPRSSIGSA-N 486.622 5.547 0 40 JKAB C[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2)cc1)c1cccc(C(=O)c2ccccc2)c1 19881522 UQIOIEPHEHSGGO-IBGZPJMESA-N 466.512 6.051 0 40 JKAB CC(=O)Nc1ccc(-c2nnc(SCc3nnc(-c4ccc(Cl)cc4Cl)o3)o2)cc1 19929240 GSYRTDAJSJWFIC-UHFFFAOYSA-N 462.318 5.344 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccccc1 19937975 RMKNAHHPCAOAMI-UHFFFAOYSA-N 496.482 5.077 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N(C)Cc3ccc(Cl)cc3)c2)cc1 20112685 QLULAMWZYUWOSW-UHFFFAOYSA-N 463.386 5.375 0 40 JKAB O=S(=O)(NCCSCc1c(Cl)cccc1Cl)c1ccc(Oc2ccccc2)cc1 20461101 MXVYYCAMQNRLKZ-UHFFFAOYSA-N 468.427 5.997 0 40 JKAB CC(C)c1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)cc3n2)cc1 20610612 PIOATFCRVPOUCA-DTQAZKPQSA-N 466.516 6.595 0 40 JKAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1 20766623 FXORYQDUGCHUKF-LJQANCHMSA-N 483.033 5.233 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(Oc2ccccc2)cc1 22273745 YGGCDFVOAQMULR-UHFFFAOYSA-N 465.358 5.190 0 40 JKAB C[C@H]1CCCN(Cc2ccc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)cc2)C1 22510411 OGYUDQCRGAMJGB-KRWDZBQOSA-N 451.463 5.889 0 40 JKAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 22518433 JGSRSTBUORBVCZ-QHCPKHFHSA-N 472.994 5.554 0 40 JKAB O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)C(c1ccccc1)c1ccccc1 22537247 ZBVACXHTAJEXTO-UHFFFAOYSA-N 454.982 7.387 0 40 JKAB CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 22570966 GCXGTOYUJLQVKC-OALUTQOASA-N 462.598 5.639 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1 22755772 KZRLFGDPSSZOBQ-UHFFFAOYSA-N 496.057 6.922 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1c(-c2ccccc2)csc1C(=O)Nc1cccc(F)c1 23126101 ZVFGLBHFBBHEOF-UHFFFAOYSA-N 466.559 5.632 0 40 JKAB C[C@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)c1ccc(Cl)cc1 23274570 FCUWKLLDTYNJSO-SFHVURJKSA-N 455.027 5.329 0 40 JKAB COc1ccc(OC)c(C(=O)N[C@@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)c1 23359954 IQGUKUAZEFZNIB-NRFANRHFSA-N 455.436 5.118 0 40 JKAB CCc1ccc(OCc2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)n2CC(C)C)cc1 23865684 UFDRTWOMAQNLLW-UHFFFAOYSA-N 484.025 5.029 0 40 JKAB Cc1ccc(-c2nc(CSc3nnc([C@@H](C)N4CCCCC4)n3-c3ccc(F)cc3)no2)cc1 25063635 CGZMYDIDCIJKMW-GOSISDBHSA-N 478.597 5.604 0 40 JKAB Cc1ccc(-c2nc(-c3cccnc3)sc2CC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 25422103 SPPNFWKMICWUMI-HWWKNPRSSA-N 471.670 6.444 0 40 JKAB Cc1cc2oc(C(=O)NC[C@H](c3ccc(C(C)C)cc3)N3CCOCC3)c(C)c2cc1Cl 28291621 CMGWTKQHBRZPRO-HSZRJFAPSA-N 454.998 5.630 0 40 JKAB O=C(CSc1noc(-c2ccc(Br)cc2)n1)Nc1cc(C(F)(F)F)ccc1Cl 28527287 CKEXKFNHXKHZIJ-UHFFFAOYSA-N 492.704 5.902 0 40 JKAB COc1ccc(OCc2cc(C(=O)Nc3nc(-c4cc(OC)ccc4OC)cs3)c(C)o2)cc1 29266469 FAPQBRKNIACJBN-UHFFFAOYSA-N 480.542 5.569 0 40 JKAB CCCOc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1Br 31904052 AXHFBFGQFZALBE-UHFFFAOYSA-N 474.420 5.629 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)COc4cccc(C)c4C)ccc3o2)cc1Br 32115768 GKZOUOKSWQQTNH-UHFFFAOYSA-N 481.346 5.900 0 40 JKAB Cc1cccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCCCC4)ccc3n2)c1 33087747 OZSLBIKLIKAQMW-UHFFFAOYSA-N 483.659 5.147 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCc2ccc(Cl)cc2Cl)c1 34719940 SBJRYSNRTLDXQT-NRFANRHFSA-N 475.397 6.340 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)c3ccccc3n2)cc1OC 35535517 BRMXLFJDQCEFHB-NJNPRVFISA-N 476.573 5.017 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)Nc3ccc(C)cc3)n2-c2cccc(Cl)c2)cc1 44087262 VSZFSMKHZSSFEH-UHFFFAOYSA-N 463.990 6.241 0 40 JKAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 44875245 AGRRHJDJBKNBSW-UHFFFAOYSA-N 498.048 5.057 0 40 JKAB CCOc1ccc(-c2cc3c(SCc4nc(-c5ccccc5)oc4C)nccn3n2)cc1Cl 45925443 GCFJDVOMEDKXCQ-UHFFFAOYSA-N 476.989 6.704 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccccc3OC)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073672 BQBICUGBWLZTIK-UHFFFAOYSA-N 496.610 5.386 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(OCC)cc2)n1 46086118 JDDZXVJGHCZXGC-OAQYLSRUSA-N 499.036 5.011 0 40 JKAB Cc1cc2cc(CNc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3C)c(=O)[nH]c2cc1C 57721718 MLBXSECVDIJTEV-UHFFFAOYSA-N 476.621 5.123 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(=O)(=O)c2ccccc2)c(C)c1 59475297 RFTNSSWTIXXUCH-UHFFFAOYSA-N 484.577 6.037 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)N1CCCC[C@@H]1c1nc(-c2ccccc2)no1 62625769 CBWGEUFMHMWNRW-JOCHJYFZSA-N 480.590 5.212 0 40 JKAB c1ccc(C(c2ccccc2)N2CCN(c3nccn4nc(-c5cccs5)cc34)CC2)cc1 67285224 OHVNZUMBDJITRB-UHFFFAOYSA-N 451.599 5.369 0 40 JKAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2CN(C[C@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C)C(=S)Nc1ccccc1 100362908 HCUKIAODHHOVII-LCOFNGIBSA-N 480.718 5.968 0 40 JKAB Cc1ccccc1Oc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1 102085490 QTNVTSHMPDUSLU-WEGHSJAOSA-N 490.559 5.597 0 40 JKAB O=C(c1cccs1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 105344972 DXYSLCLFTXGKBW-KDNSLJGTSA-N 485.005 5.359 0 40 JKAB C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 106938233 RDVWDSMPBNYKJA-GGAORHGYSA-N 453.767 6.519 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C(=O)N1Cc1ccccc1F 214379630 DJLLLBITGCVVDO-WSDLNYQXSA-N 471.912 6.434 0 40 JKAB O=C1S/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)N1Cc1c(Cl)cccc1Cl 214819699 MIASZMRBXSUIDZ-FYJGNVAPSA-N 456.350 7.022 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2)cc1 216255080 ORLBIDFUGLPOEV-DEOSSOPVSA-N 462.596 5.377 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223128883 RWFNVLXTADZUDW-DEOSSOPVSA-N 493.003 5.125 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12 223188310 GKSYKTLHCDPHBR-HXUWFJFHSA-N 451.010 5.759 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1 223226898 DBHGLMBEIRNKMJ-JOCHJYFZSA-N 461.071 5.853 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(CC)cc1 223305632 VMIZYYVQGGMXOD-AREMUKBSSA-N 479.020 5.057 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 223331226 LPUGYASDOLCHEE-QGZVFWFLSA-N 467.462 5.728 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 223356898 FFHOGISTLGWXFR-QFIPXVFZSA-N 461.071 5.604 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(OC)cc1 223358218 KEAMWACGPVVHNA-LXFBAYGMSA-N 472.629 5.101 0 40 JKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1C 223435234 OJXXAJFFVCSBLN-FQEVSTJZSA-N 468.594 5.208 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(CC)cc1 223490654 RWGUYKVPGTYUGG-MHZLTWQESA-N 460.593 5.097 0 40 JKAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223497423 CZRHRXNVELEYGS-NDEPHWFRSA-N 460.593 5.835 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223511802 RFSKOQNVMGCGDH-QGZVFWFLSA-N 497.488 5.569 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223747410 DSZHSBZTLDLGMT-DFHRPNOPSA-N 490.619 5.322 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 223751238 BTIYLPYQPALFQQ-QDPGVEIFSA-N 474.620 5.540 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 223818255 CRJSIOFBDNRTBW-NRFANRHFSA-N 485.839 5.749 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 223827527 VQZOOXJLBYAYGC-JWQCQUIFSA-N 458.562 5.587 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 223853092 JYBBWWJNMAVBPL-FNZWTVRRSA-N 497.466 6.091 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3Cl)ccc2Cl)cc1C 223969546 RTHUWGIJRYHIRN-UHFFFAOYSA-N 493.412 5.220 0 40 JKAB COc1ccccc1Oc1ccc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)cn1 223999626 CJGLYVIIUGTWOS-UHFFFAOYSA-N 482.049 6.724 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 224249291 CWDMJDUGUFLZLG-RPWUZVMVSA-N 480.420 7.134 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 224388632 MTNAQARBOKSYMT-VWLOTQADSA-N 481.011 5.576 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)c1 224523124 RHHKXDVXGFWBNV-ZEQRLZLVSA-N 483.622 5.668 0 40 JKAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cn1 224579059 HZGGIOXFWDCKET-GOTSBHOMSA-N 461.978 5.106 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)(C)C 224601335 IYTFMUQLPNBHLX-VWLOTQADSA-N 480.649 5.238 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224765246 PGEAYFRPFMVZEQ-MHZLTWQESA-N 486.656 5.528 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)c1 224847169 IXQPUDOOAAFEOD-DQEYMECFSA-N 474.561 5.206 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 224897521 RZNMWUOPUIXLIV-MRXNPFEDSA-N 498.410 5.050 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2ccc(C(C)C)cc2)cc1 224902105 AABKSWCWLPZLQD-UHFFFAOYSA-N 491.657 5.553 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225118307 DYJFKXRTBXAQFW-MUUNZHRXSA-N 476.705 6.481 0 40 JKAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)c2)cc1 225174755 OHHFLFFVGHFDDD-UHFFFAOYSA-N 495.626 5.030 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)cc1OCC 225550968 XQGCRSUYVAQGIT-LJQANCHMSA-N 475.029 5.012 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 225743535 KLUTYYCBVGGVHU-KSFYIVLOSA-N 499.479 6.088 0 40 JKAB O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(Cc2ccc(Cl)cc2)CC1 225849069 PTNSWLQLMASMKU-UHFFFAOYSA-N 459.040 5.335 0 40 JKAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c1 225871773 PJLWIGTZLNNUIT-OAQYLSRUSA-N 457.614 7.053 0 40 JKAB COc1ccc(C2OCC(C)(C(=O)Nc3ccc(OC(C)C)c(C(F)(F)F)c3)CO2)cc1OC 225954036 VHYWNGJJWSNCRT-UHFFFAOYSA-N 483.483 5.200 0 40 JKAB S=C(NCCCc1ccccc1)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1 225966087 CPHXEWRAWBGEGQ-UHFFFAOYSA-N 466.699 5.157 0 40 JKAB C[C@@]1([C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](OC(=O)c6ccccc6)CC[C@]5(C)[C@@H]4CC[C@]32C)CCC(=O)O1 253598098 RVZSDYIRDJLCRT-HPTDJVIASA-N 476.657 6.887 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CCCN(C(=O)Cc3cccs3)C2)ccc1Cl 257224720 FDAJVQLYTXFMNC-AREMUKBSSA-N 489.081 5.343 0 40 JKAB COc1ccc([C@@H]2CCCN2c2ncc(C(=O)O)c(COc3cc(C)c(Cl)c(C)c3)n2)c(OC)c1 257330678 XPLJPXVZBZEUJB-QFIPXVFZSA-N 497.979 5.383 0 40 JKAB Cc1nc2ccc(Cl)cn2c1C(=O)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257341124 ZIXDCFXDYSHVQA-KRWDZBQOSA-N 452.917 5.034 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2Cl)c1 408549103 WZJSCOWDAIBZEW-UHFFFAOYSA-N 483.804 6.317 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)cc1 408572856 AFIVUGOWMHUXPO-UHFFFAOYSA-N 477.413 5.951 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1Cl)c1ccc(F)cc1 408585760 IAKCBYISMIMNJA-UHFFFAOYSA-N 497.375 5.284 0 40 JKAB Cc1cc(Br)ccc1NCc1cc(Cl)ccc1OCC(=O)Nc1ccc(Cl)cc1 408603742 CNVCSOOALKKTIX-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)O)n[nH]1 408631398 IKQNWCQMKTYOLH-UNOMPAQXSA-N 459.955 5.216 0 40 JKAB O=C(O)/C(=C/c1ccccc1OCc1cccc2ccccc12)Sc1nc2ccccc2[nH]1 408631721 BDIXFKOVPBJHPL-XYGWBWBKSA-N 452.535 6.513 0 40 JKAB O=C(Nc1ccc(F)cc1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 408693789 DOZXVKNCNZHBHE-UHFFFAOYSA-N 455.262 5.227 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3c(C)cccc3C)nc2-c2ccc(Cl)cc2)cc1Cl 408696388 ATGZMYQRIVPSSH-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccccc3F)nc2-c2ccc(Br)cc2)cc1 408698856 QCDLSZHIVJFDSD-UHFFFAOYSA-N 481.325 5.487 0 40 JKAB CCOc1c(Cl)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1Br 408770998 BWDCAUSDTZMKLV-OWMRDYPQSA-N 467.816 5.663 0 40 JKAB CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Br 408811153 KLKKGXFVDKMJAW-GDNBJRDFSA-N 483.181 5.851 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccc(Cl)cc1 408912778 RJZJXYROKGJGRI-UHFFFAOYSA-N 455.750 5.700 0 40 JKAB CCCCOc1ccc(C2=N/C(=C/c3ccc(OCc4c(Cl)cccc4Cl)cc3)C(=O)O2)cc1 409004002 NOJNJFMVANUJRA-PCLIKHOPSA-N 496.390 7.096 0 40 JKAB CCCc1sc2nc(SCc3ccccc3)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409111149 BWODAJVSHOMVFG-UHFFFAOYSA-N 450.629 6.399 0 40 JKAB COc1cc(CNc2ccccc2C)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409116862 MGBJYLCZNIBBRI-UHFFFAOYSA-N 476.392 5.454 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 409174577 UXFNGRSEUHQREN-IBGZPJMESA-N 454.617 5.532 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1 409176420 MVIWZQOGQKDQSG-UHFFFAOYSA-N 499.177 6.675 0 40 JKAB C[C@@H]1CCC[C@@H]2C1=NN(C(=O)COc1ccc(C(C)(C)c3ccccc3)cc1)[C@]2(O)C(F)(F)F 409181640 FGPBTHAYZWSYAP-IUBQTAPSSA-N 474.523 5.277 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O)Nc1cccc(F)c1 409231422 KDPOOGBSRCMWMV-WSDLNYQXSA-N 496.947 5.733 0 40 JKAB Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4C)C3=O)c3ccccc32)cc1 409347044 NGVMZXYSBQZUOU-YSMPRRRNSA-N 495.604 5.981 0 40 JKAB CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409353147 YQFMFXINVGIRMV-LBPRGKRZSA-N 469.825 6.042 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2ccccc2Cl)cc1 409369623 SANLXBCLYPVJGY-DEOSSOPVSA-N 462.933 5.247 0 40 JKAB Cc1nc(CC(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)cs1 643578525 FNSIQVXTHNBIHN-UHFFFAOYSA-N 483.722 5.366 0 40 JKAB Cc1ccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(CC2CC2)CCCCCO3)cc1 643579773 DQTFSRDRLQOACQ-UHFFFAOYSA-N 482.668 6.291 0 40 JKAB CCOc1ccc(CN2CCCCCOc3ccc(C(=O)O)cc3Cc3cccc(c3)C2)cc1 643583049 KDRWILCVHVZFOS-UHFFFAOYSA-N 459.586 5.939 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2cc(C)ccc2C)c1C 868949 GBBUMTZIKIMFJM-UHFFFAOYSA-N 491.396 6.271 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2cccc(C)c2)c1C 871209 QRVPNJRCEPKXQG-UHFFFAOYSA-N 477.369 5.963 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)Nc3ccc(C)cc3)cc2c1 879301 ZMIMROJZUNTXHU-UHFFFAOYSA-N 457.599 5.634 0 40 JKAB COc1ccc(OC)c(-c2csc(N(CCc3ccccc3)C(=O)c3cccs3)n2)c1 881050 HHIRGDNIPKFPON-UHFFFAOYSA-N 450.585 5.778 0 40 JKAB COc1ccc(-c2csc(N(C[C@@H]3CCCO3)C(=O)COc3cccc4ccccc34)n2)cc1 929134 UBNONFRKVJLACU-QFIPXVFZSA-N 474.582 5.563 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccc(O)cc2)c1 1328319 HDRAHGZVLQETIY-UHFFFAOYSA-N 464.978 5.641 0 40 JKAB Cc1ccc(C(O)(c2ccc(C)cc2)[C@H]2CCCCC2=C(c2ccccc2)c2ccccc2)cc1 1725770 VTRSSJBVZGDMEN-YTTGMZPUSA-N 458.645 8.232 0 40 JKAB Cc1oc2cc(OC(=O)CCNC(=O)OCc3ccccc3)ccc2c(=O)c1Oc1ccccc1 1748854 DHJBYTHFRLOHGD-UHFFFAOYSA-N 473.481 5.116 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)/C=C/c4ccccc4)c3)nc2c1 1837872 KBLDNNQQFGKRGR-ZGUWOUCSSA-N 490.028 7.188 0 40 JKAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc2sc3ccccc3n12 1895162 ZIAGWGJCYWXZST-UHFFFAOYSA-N 480.596 5.190 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1 1920178 QDLNCDXRGPFFTQ-UHFFFAOYSA-N 490.195 6.353 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1Cl 2062931 PUKOQZLBANFVEN-ZKKFKWFVSA-N 478.773 5.552 0 40 JKAB CCc1ccc(C(=O)N2c3ccc([C@@]4(C)CC(C)(C)Nc5ccccc54)cc3C(C)=CC2(C)C)cc1 2069031 NVXLMLINKBKLDC-MGBGTMOVSA-N 478.680 7.992 0 40 JKAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c(OC)c1 2152411 MMZCJIUBMRKRDI-JRDMGPSDSA-N 463.618 5.735 0 40 JKAB biogenic,in-vitro O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1cccc(Br)c1 2261653 CCPZDUJQEGQURF-UHFFFAOYSA-N 482.765 5.508 0 40 JKAB COc1ccc([C@@]23Oc4ccccc4[C@@H](c4ccccc4C)[C@]2(C)C3(Cl)Cl)cc1OC 2359724 RWTZYLWRNWLSEF-DSNGMDLFSA-N 455.381 6.626 0 40 JKAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2=O)cc1 2414186 NXPOTMOYKUWLDP-UHFFFAOYSA-N 495.280 7.373 0 40 JKAB biogenic COc1cccc(-c2nn(-c3cc(Cl)cc(Cl)c3)c(-c3cccc(OC)c3)c2Cl)c1 2745810 IIHLMBHUBPRDIH-UHFFFAOYSA-N 459.760 7.184 0 40 JKAB CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc2c1CC[C@H](C)C2 2795772 OEPUEGZERRHJBC-AWEZNQCLSA-N 450.000 5.809 0 40 JKAB O=C(CSc1nc2ccccc2c2nc(-c3ccccc3)nn12)Nc1ccccc1C(F)(F)F 2969403 FPHCLSSITXFVTN-UHFFFAOYSA-N 479.487 5.694 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1N1CCCc2ccccc21)c1cc(Cl)ccc1Cl 3169819 BXOZOUACSIKVIF-UHFFFAOYSA-N 485.396 5.822 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@H]2Sc2nc(C)cc(C)n2)cc1 3227048 QLWLTAJPTCNJBZ-BJKOFHAPSA-N 461.612 5.422 0 40 JKAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)Nc1ccccc1Cl 3229379 GBPSQIHEECAMSZ-NRFANRHFSA-N 478.961 5.164 0 40 JKAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N1[C@H](C)CCC[C@H]1C 3247808 CLDQCABTSQUYRQ-HUUCEWRRSA-N 461.682 5.082 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ncc(Cl)cc1Cl 3257217 PYNBUDYZEKYFCI-UHFFFAOYSA-N 485.249 5.341 0 40 JKAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CNc1cc(Cl)ccc1Oc1ccccc1 3261698 JKYICYYKHIAPBH-UHFFFAOYSA-N 494.897 6.227 0 40 JKAB O=C(CCN1c2ccccc2Sc2ccccc21)Oc1ccc(Br)cc1Cl 3281724 VQEFBCPSCDKMDM-UHFFFAOYSA-N 460.780 6.701 0 40 JKAB Cc1sc2ncnc(SCC(=O)c3c(C)c(C(=O)c4ccc(F)cc4)n4ccccc34)c2c1C 3332321 GDQKVSXNJFVBNP-UHFFFAOYSA-N 489.597 6.214 0 40 JKAB CCOCc1c(C(=O)N(Cc2ccccc2)c2nc3ccc(OCC)cc3s2)oc2ccccc12 3335698 WLACJDIUUCYRQS-UHFFFAOYSA-N 486.593 6.825 0 40 JKAB O=C(CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)N1CCCC1 3475676 PSVMKYQXYYWBOZ-UHFFFAOYSA-N 450.951 5.320 0 40 JKAB COc1cc(S(=O)(=O)Nc2ccc(Sc3ccc(C)cc3C)cc2)ccc1NC(C)=O 3476867 FYHDYUUTDGHRRW-UHFFFAOYSA-N 456.589 5.222 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)sc2c1 3665327 JRZXMPCUFKFVJA-UHFFFAOYSA-N 491.594 5.491 0 40 JKAB O=C(CSc1nc2ccccc2[nH]1)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1 6017262 KHPDKAQGMVWNQM-UHFFFAOYSA-N 456.596 6.012 0 40 JKAB CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 6073663 OLYHVFVLKCHXHL-RUZDIDTESA-N 485.385 5.999 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(N)ccc2NCCCc2ccccc2)sc2c1CCCC2 6195109 PSJVCQCZONMVNZ-UHFFFAOYSA-N 477.630 5.683 0 40 JKAB Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccc(OC(F)(F)F)cc2)cc1 8387086 XRPGPJUKSXBEFA-UHFFFAOYSA-N 472.466 7.478 0 40 JKAB COc1cccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccc(C)cc2)c1 8768655 OZNJMXCIOUHAKX-UHFFFAOYSA-N 478.595 5.455 0 40 JKAB CCN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)CC1 8832664 YTQOAQGEYLYBOB-CSKARUKUSA-N 470.400 6.047 0 40 JKAB COc1ccc(OC)c(-c2csc(-c3c(N)c(C(=O)c4ccc(C)c(C)c4)n4ccccc34)n2)c1 8844895 ZUCWQIBUNILVDB-UHFFFAOYSA-N 483.593 6.177 0 40 JKAB O=C([C@H](Sc1ccccc1)c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8916588 FSLHPEBQJZMTGA-HSZRJFAPSA-N 456.533 5.888 0 40 JKAB Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)sc2nc(-c3ccccc3)c3c(c12)CCCC3 8927797 MONHZHFOQCOFOL-UHFFFAOYSA-N 468.409 6.983 0 40 JKAB COc1ccccc1-c1nc2c(c(SCc3ccccc3F)n1)Cc1c(CO)cnc(C)c1O2 9116488 FJCITXFXBZCLAV-UHFFFAOYSA-N 475.545 5.476 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3NC23CCCCC3)cc1Cl 9189597 VKIUPLCZXXGOPW-LJQANCHMSA-N 453.999 5.266 0 40 JKAB biogenic COc1cc(/C=C/[C@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccccc1Cl 9234952 LSERSVHMPBGUKR-GYFQSMRFSA-N 489.015 5.873 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 9243080 XUMFXCCGLSGNHX-NDEPHWFRSA-N 467.569 5.702 0 40 JKAB Cc1nccn1C[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 9311079 IZLSVFZDYRUMLA-AREMUKBSSA-N 457.577 6.695 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OC 9409115 IZJBYAGBXLBNSO-HHHXNRCGSA-N 493.604 5.330 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@]2(c2ccccc2)C(=O)N1c1ccc(F)cc1 9427357 WYEYBWIORLZCAK-GEBXHLAXSA-N 464.496 5.199 0 40 JKAB C[C@@H](NC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccccc1 9439641 IGRCLVUDSXDFBA-GOSISDBHSA-N 489.062 5.001 0 40 JKAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)C1 9445324 XKLNWSJVGBBDAI-OAHLLOKOSA-N 476.023 5.136 0 40 JKAB O=c1c2cc3c(nc2nc(SCc2ccccc2Cl)n1-c1cccc(Cl)c1)CCCC3 9456961 HVZXRRYCFPQOJZ-UHFFFAOYSA-N 468.409 6.259 0 40 JKAB C[C@@H]1CCN(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c2ccccc2S1 9497525 MDYVSWPHFCITBC-QGZVFWFLSA-N 450.633 5.213 0 40 JKAB COc1ccc(CNC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1OC 9507426 DBNGCOGAKWHJTK-UHFFFAOYSA-N 460.555 5.434 0 40 JKAB Cc1cc(C)c2sc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc2c1 9525562 BHDMMCGTXASBMC-UHFFFAOYSA-N 479.627 5.010 0 40 JKAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1C 9578967 ZPXDIXHDAJAGSF-UHFFFAOYSA-N 498.671 5.470 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(Cl)sc2Cl)sc2c1CC(C)(C)NC2(C)C 9639916 RZLARGHMIFVSSQ-UHFFFAOYSA-N 461.436 5.705 0 40 JKAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 9691075 GDRWUXCEGXFBHU-MUUNZHRXSA-N 481.577 5.397 0 40 JKAB Cc1ccc(C2(c3ccc(C)cc3)C[C@@H]2C(=O)Nc2ccc(I)cc2)cc1 9761207 LJRIPGXBSJRJDO-JOCHJYFZSA-N 467.350 5.853 0 40 JKAB CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCCOc1cc(C)ccc1C(C)C 9957654 KJABWPOYSZBRHS-BKUYFWCQSA-N 475.010 5.767 0 40 JKAB CCN(CC)C(=O)c1ccc(NC(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)cc1 11404021 DELHSQFOUQJTCW-UHFFFAOYSA-N 460.361 5.702 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@@H](C)C3)cc1Cl 11726623 LJFFXPKIDQZAJI-HNNXBMFYSA-N 472.035 5.021 0 40 JKAB CCc1c(C)sc2nc(SCC(=O)N(Cc3ccccc3)C(C)C)n(C[C@@H]3CCCO3)c(=O)c12 11772521 KKWYUYHNQSOGJG-FQEVSTJZSA-N 499.702 5.037 0 40 JKAB CCCCOc1ccc(C(=O)N(CCN(CC)CC)c2nc3c(OC)cccc3s2)cc1 12140858 ZVYYVNGMXLNLKN-UHFFFAOYSA-N 455.624 5.472 0 40 JKAB COc1ccc(S(=O)(=O)NC[C@@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)cc1C 12445945 IOFATHVLOIXNOR-FCEKVYKBSA-N 469.691 6.116 0 40 JKAB biogenic,in-vitro Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCc1csc(-c2ccsc2)n1 12521143 HUXHKDBYXDBQPV-UHFFFAOYSA-N 488.587 5.477 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)c3ccccc3n2)cc1 12861413 PCJFFTHAPLNYDD-UHFFFAOYSA-N 485.996 6.863 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C(C)C)cc2)cc1OC 13026456 JNAFSBKAWWLRRA-HHHXNRCGSA-N 490.600 5.867 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)o2)cc1 13116213 MWFSJXAXPGEGSO-KRWDZBQOSA-N 466.613 5.638 0 40 JKAB CC(C)c1ccccc1-n1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cccnc1 13127613 ZCVWFXODBYJADU-RUZDIDTESA-N 499.640 5.145 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13495801 CWJZECASLISFSW-DEOSSOPVSA-N 472.637 5.164 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccc(OC)c2)cc1 13497974 JBLZXQLFWUHCGE-SANMLTNESA-N 478.614 5.141 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(OC)cc2)c1 13498049 IVGSYQMDQLVADY-HHHXNRCGSA-N 492.641 5.531 0 40 JKAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c(C)c1 13498204 RDMFPVSCXWKIPD-SANMLTNESA-N 464.606 5.880 0 40 JKAB COC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c1 13498299 HUIMYYDKJFJMJL-AREMUKBSSA-N 490.625 5.219 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCCc3ccccc3)ccc2Cl)c1C 13674048 HYVBLQBWQKGHPQ-UHFFFAOYSA-N 456.995 5.120 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)N2CCCc3ccccc32)cc1 13674388 PVSOYFHDXGRWTL-UHFFFAOYSA-N 489.424 5.553 0 40 JKAB COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 13768980 LDXVWFULKHKEMT-QTLGCAHFSA-N 493.431 5.317 0 40 JKAB CN(C)C(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc3ccccc3c2)n(C)c2ccccc12 13943890 WFAGRGBQGRIHGH-SSEXGKCCSA-N 473.576 5.632 0 40 JKAB O=C([C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccccc1)N1CCCC1 14093318 UZMGFHWNHNXPAC-JOCHJYFZSA-N 476.005 5.439 0 40 JKAB Cc1ccc([C@H](NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c2cccs2)cc1 14124279 NCFNZWBMMYRFPW-QFIPXVFZSA-N 461.616 5.043 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1Cc1cccc2ccccc12 14132169 FKRVBMFIHZTCIN-WGOQTCKBSA-N 485.992 7.309 0 40 JKAB CCOc1ccc2nc(NC(=O)COc3c(Cl)c(C)c(Cl)c(C)c3Cl)sc2c1 14272436 SGZQCBFHGSFPMG-UHFFFAOYSA-N 459.782 6.290 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)cc3O)nc2c1 14275082 XEIMJYPULGFXOT-UHFFFAOYSA-N 475.570 5.677 0 40 JKAB Cc1ccc(C)c2sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)nc12 14275650 YTCFDAJEJGLJHV-UHFFFAOYSA-N 476.410 6.607 0 40 JKAB Cc1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3ncc(Cl)cc3Cl)n2Cc2ccco2)c1 14710275 OUZJCEWSVKWTHL-AWEZNQCLSA-N 488.400 5.716 0 40 JKAB O=c1c2ccccc2nc(SCc2csc(C3CCCCC3)n2)n1CCc1ccccc1 15108499 WIKDVWXMRPQOHI-UHFFFAOYSA-N 461.656 6.436 0 40 JKAB CC(C)c1ccc2c(c1)[C@]1(C)CCC[C@@](C)(CNC(=O)c3sc4ccccc4c3Cl)[C@H]1CC2 15303386 KJZLUKGAQLRODD-MHZHKKNFSA-N 480.117 8.118 0 40 JKAB COc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1ccccc1Cl 15947483 MEZHPBVGMRHYNA-MCMMXHMISA-N 482.989 6.183 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N[C@]23Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)ccc1O 16754538 CHNJTUAOPYQSCD-CGPIFXLXSA-N 485.565 5.486 0 40 JKAB CCOC(=O)c1cccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2CC)c1 16845191 DGRKEMCHAAHGLR-UHFFFAOYSA-N 493.610 5.052 0 40 JKAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl 19820443 IXUYGFROCYPLDY-PKTZIBPZSA-N 494.378 5.659 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 19829006 UQJFAJQBLOWCCS-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc(OCC)c1OCC 20143432 YOXZNVRISOHRDV-UHFFFAOYSA-N 459.926 5.541 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 20485387 DWBDZVMNKBRSGC-QHCPKHFHSA-N 491.440 5.765 0 40 JKAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3Cl)cc2)C1 20569380 ALRMSBFEJHDGIU-KBPBESRZSA-N 472.463 5.469 0 40 JKAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)N3c4ccnn4[C@@H](C(F)(F)F)C[C@@H]3C3CC3)c12 20606268 WAKCUCUTYSHDCI-SJLPKXTDSA-N 486.523 5.134 0 40 JKAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(OC(C)C)c3)cc2Cl)CC1 21124058 BWWNWINZYHSCJJ-UHFFFAOYSA-N 458.002 5.074 0 40 JKAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(C(C)C)cc3)nnc12 21277462 XYJFKEFNCKLVFS-UHFFFAOYSA-N 498.608 5.200 0 40 JKAB Cc1ccc([C@@H](NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 22427938 RLRGSRKLXBPBLZ-LJAQVGFWSA-N 484.621 5.405 0 40 JKAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 24037371 KAEXSADLLMYWIZ-UHFFFAOYSA-N 450.878 5.047 0 40 JKAB CCCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 25043501 ICARODQMAOITTH-FQEVSTJZSA-N 499.036 5.236 0 40 JKAB O=C(c1ccccc1)c1cc(Br)ccc1NC(=O)c1sc2ccccc2c1Cl 27521282 NHMCZPLXCZPOEB-UHFFFAOYSA-N 470.775 6.801 0 40 JKAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CCN(c5cccc(Cl)c5)CC4)c(C)c3cc12 30819480 PRWJXTBUOKEUHD-UHFFFAOYSA-N 478.976 5.399 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccc(C)cc1 30871426 ULKJKKHVVJYAKM-DEOSSOPVSA-N 468.644 5.423 0 40 JKAB O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)Nc1ccc(OC(F)(F)F)cc1 32957628 NCEAVQGGROOLIG-UHFFFAOYSA-N 491.969 6.113 0 40 JKAB Cc1cc(Cl)ccc1Oc1ncccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 33602036 QIDKZLKRPZIIQC-UHFFFAOYSA-N 476.886 5.212 0 40 JKAB COc1cc(CNC[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)cc(OC)c1OC 35110785 MPWSUTJLNFWPHG-BKHJTQGXSA-N 465.678 6.636 0 40 JKAB O=C(COc1ccccc1Cl)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 35352212 OFZSURYDLHXGKO-JZLRHHTDSA-N 492.953 6.820 0 40 JKAB CCOc1ccc(NCc2cc3c(C(C)(C)C)nn(-c4ccc(Cl)cc4)c3[nH]c2=O)cc1 35533885 YXFJMKKYJFDKMJ-UHFFFAOYSA-N 450.970 5.676 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2c(C)noc2-c2ccccc2)cc1F 35671358 BCYALBDLLGQQES-UHFFFAOYSA-N 454.457 6.327 0 40 JKAB O=C(CC[C@H]1N=C(O)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccc(Oc2ccccc2)cc1 36602051 PRBPHWOZICNANE-RUZDIDTESA-N 482.540 5.046 0 40 JKAB COc1ccccc1-c1nnc(SCCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccc(C)cc1 40025054 QBCRPPSJCHZZLH-UHFFFAOYSA-N 488.569 5.101 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 62731517 UWVHVPMPBGDYEI-UHFFFAOYSA-N 496.611 5.445 0 40 JKAB O=C(NCc1ccc(F)cc1)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 65130918 VATNSDCEGONYIU-UHFFFAOYSA-N 491.954 5.124 0 40 JKAB COc1ccccc1C1=NN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)[C@H](c2cccs2)C1 89473528 ZYZRFZWMTAQUGL-DEOSSOPVSA-N 497.023 7.376 0 40 JKAB COc1ccc(C(=O)Nc2nc3n(n2)[C@H](c2ccc(OC)cc2)C=C(c2ccc(Cl)cc2)N3)cc1 100984342 GNOJKOBCPWEMDP-QHCPKHFHSA-N 487.947 5.257 0 40 JKAB CC1(C)CC2=Nc3ccccc3N(C(=O)Cc3ccccc3)[C@@H](c3c(F)cccc3Cl)C2=C(O)C1 102645440 XRESBBMEOGOUHA-NDEPHWFRSA-N 488.990 7.514 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccccc1F 106972306 NCCRZWLJTDJEAR-UHFFFAOYSA-N 454.756 7.376 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2cccc(Cl)c2)cc1 222834940 OBPOMKCKTFSVAM-UHFFFAOYSA-N 479.001 5.313 0 40 JKAB Cc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)Cc2ccc(Cl)cc2)cc1 222923890 MGIDPZMYBIGBOU-IBGZPJMESA-N 452.957 5.064 0 40 JKAB CC[C@@H](NC(=O)COc1ccc2ccccc2c1Br)c1ccc2c(c1)CCCC2 223082281 ZJTAOTFXMLJZCN-JOCHJYFZSA-N 452.392 6.127 0 40 JKAB COc1cc(C)c([C@@H](C)NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)cc1C(C)C 223367350 KNXUSIRQYNZESE-HXUWFJFHSA-N 480.630 5.443 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 223374569 AUIYYFVIYCLVFY-GOSISDBHSA-N 465.421 5.323 0 40 JKAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223666714 BFEGFKUOTFMUNL-LEWJYISDSA-N 474.007 5.015 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 223778782 SPFAMQYUXYLYDD-JWQCQUIFSA-N 476.001 6.489 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 223844382 HFKXUIOICSTTAZ-QHCPKHFHSA-N 495.516 6.340 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223855890 SDMJTGSMVXWYMR-IBGZPJMESA-N 471.041 5.492 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 223943663 PVLJDSRTNSUXPR-NRFANRHFSA-N 453.385 5.399 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 224084454 BOJMXQKUARKZBR-OAHLLOKOSA-N 485.452 5.698 0 40 JKAB COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1ccc(C(C)(C)C)cc1 224185582 FZFAYCSVQYTGOE-UHFFFAOYSA-N 488.628 5.543 0 40 JKAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)o1 224190048 KAPSCCIZRAPYIP-ZEQRLZLVSA-N 455.539 5.305 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 224193259 AZXBIADTCSKMRR-RUZDIDTESA-N 497.466 6.091 0 40 JKAB CCC1(CC)C[C@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)c2ccccc2O1 224267000 SJGNYOFNBBUKRQ-DEOSSOPVSA-N 492.641 5.917 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224269976 YOZFUGLRSWSJMR-QFIPXVFZSA-N 477.048 6.052 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 224319627 HPOFXWRGXFMNPX-MHZLTWQESA-N 492.660 5.615 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 224409046 SAOMHLLKNLWLNZ-QHCPKHFHSA-N 493.500 6.260 0 40 JKAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1 224482251 XBJGKGNKQNJAQB-DNQXCXABSA-N 489.000 5.489 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 224562809 GTDQMKGUXDVLKZ-NDEPHWFRSA-N 472.629 5.647 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccnc3)c2C)cc1Cl 224951862 UJLMYWHLBWVRKZ-JWQCQUIFSA-N 490.032 5.723 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224956715 WULKBIJCYBGKFZ-GOSISDBHSA-N 475.386 6.522 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 225068278 QNAZLJQKEDXGMR-AREMUKBSSA-N 466.691 5.793 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 225302648 OTZDXTAQXBLOEK-LSDHHAIUSA-N 471.812 5.358 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 225332786 HGTRJKBPGVKKBN-OAQYLSRUSA-N 465.421 5.323 0 40 JKAB CCOC(=O)c1cc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)ccc1Cl 225346320 XKQLXUHUIAVUGE-UHFFFAOYSA-N 477.866 6.043 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(C)cc1 225620012 KPMJCFWBRPITLU-DEOSSOPVSA-N 467.034 5.127 0 40 JKAB Cc1ccccc1CSCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)C 225632688 RHLHJZDEXGHDTF-QGZVFWFLSA-N 467.462 5.477 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 225644296 HBNHZSXFGIBUFP-HTAPYJJXSA-N 465.034 5.683 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(OC)cc1 225717222 ILFONRRTXCOOBO-KSFYIVLOSA-N 465.421 5.267 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 225721366 SKOBOHAIMWZKDR-QVKFZJNVSA-N 469.384 5.233 0 40 JKAB Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)C3(c4ccccc4)CCOCC3)C2)n1 257201551 AICARJCZLIKQBK-QFIPXVFZSA-N 457.574 5.032 0 40 JKAB Cc1ccc(C2(C(=O)N3CCC[C@H]3c3cccc(Cc4ccccc4F)n3)CCOCC2)cc1 257252554 JVEMYKIDXPIQNB-MHZLTWQESA-N 458.577 5.532 0 40 JKAB O=C1CCC[C@]2(CN(Cc3ccc(-c4cccc(F)c4)cc3)C[C@H]2c2ccc(F)c(F)c2)N1 257261894 LJFRWXKYQYWRQP-WNCULLNHSA-N 450.504 5.409 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cccc(Cl)c2)Cc2cccc3[nH]ccc23)C1 257299398 RPXXFLXNRITYTF-KAYWLYCHSA-N 490.003 5.205 0 40 JKAB Cc1ccccc1Cc1cccc(C2CCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)n1 257309094 TZNFIYSVJMIPHN-UHFFFAOYSA-N 464.569 5.583 0 40 JKAB COc1cc(Cl)cc2cc(C(=O)N3CC[C@@](O)(CC(C)C)[C@@H](Oc4ccc(F)cc4)C3)oc12 257316914 VHNZAPRAUANICS-WIOPSUGQSA-N 475.944 5.305 0 40 JKAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(OC)c(C)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260759511 BIXBUQLHHZFNPE-UXHICEINSA-N 487.449 5.123 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1 408582983 QJECBJZSKSOXOC-UHFFFAOYSA-N 482.325 5.964 0 40 JKAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(Cl)c1OCc1cccc2ccccc12 408609734 OMGNGPFXVMPWOL-UHFFFAOYSA-N 456.344 7.485 0 40 JKAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(Cl)c1OCc1ccc(Br)cc1 408610711 RQQWCAUJHUPQHI-UHFFFAOYSA-N 499.207 7.485 0 40 JKAB CCc1nnc(S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)O)o1 408631661 LCHCZUZBCZZDEF-JAIQZWGSSA-N 488.396 6.468 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@@H](C(=O)O[C@@H](C)C(=O)c4ccccc4)CC3=O)cc2)c1 408639810 ZVWNGTCFVBPDAR-GMAHTHKFSA-N 485.580 6.078 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1Cl 408667228 PSQAMPHCIQIIAZ-GERBCZOESA-N 486.008 6.062 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SCC)cc2)cc1 408679565 NWTGEXFOZTXYIQ-UHFFFAOYSA-N 456.589 5.250 0 40 JKAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c(C)c1 408694092 BGBBCWKIIGCLEI-KRWDZBQOSA-N 492.519 5.529 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(OC)cc3)n2)cc1 408697144 FATUTJUJVPOVJW-UHFFFAOYSA-N 477.362 5.520 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cn(Cc4ccc(C)cc4)c4ccccc34)S2)cc1 408791476 ZEBFQOUUIJQKRO-FUFNRSNVSA-N 453.611 6.160 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2c(C)n(Cc3cccc(C)c3)c3ccccc23)S1 408806707 BLQAEALDWFPMHX-UHFFFAOYSA-N 482.629 6.386 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1cccc(C(F)(F)F)c1 408870553 GHMWLLQOIOEHGJ-NSIKDUERSA-N 491.274 5.393 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 408905847 AAZLTSBCGOKEPD-UHFFFAOYSA-N 477.413 6.344 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc(F)c2)N[C@H]1c1cccc(Cl)c1Cl 408989107 JXCZMPIRYAQIQI-IBGZPJMESA-N 453.366 5.903 0 40 JKAB O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccc(OCc3ccccc3Cl)cc1)N2 408992689 AYGRIVQDFBTXLE-STOJIQEYSA-N 459.973 6.914 0 40 JKAB CC(C)c1ccc(N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 409023737 DSMXJLYYWWKNDD-UHFFFAOYSA-N 480.674 5.683 0 40 JKAB O=C1N/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N1c1cccc(Cl)c1 409072830 DUSFKDQVUSEJLO-LICLKQGHSA-N 478.129 6.113 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C1=O 409073529 VUEQFUCXFCPKOC-NPNVKNKFSA-N 489.380 5.594 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)c1 409101173 WCJFZTDXRKPZGM-YBFXNURJSA-N 470.312 5.093 0 40 JKAB CCOc1cc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC 409143128 UWCVNGLGRDWRPM-KRWDZBQOSA-N 484.799 5.711 0 40 JKAB CCOc1cc(OCC)c(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409144152 IJZCYWLYKNAVCJ-GOSISDBHSA-N 484.799 5.711 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4Cl)C3=O)cn(Cc3ccc(F)cc3)c12 409145728 QVIYXSHDXQXFIZ-OYKKKHCWSA-N 490.987 7.285 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C1=O)Nc1ccc(F)cc1 409157085 PWNVZTHDXOVXDZ-LPYMAVHISA-N 496.947 5.733 0 40 JKAB COc1cc(-c2nc3ccccc3s2)cc(Br)c1OCc1cccc2ccccc12 409193779 LQPOOSWRXFMRHS-UHFFFAOYSA-N 476.395 7.467 0 40 JKAB Fc1ccccc1COc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1Br 409198559 BZHMYPGNQVPSTJ-UHFFFAOYSA-N 455.154 7.086 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N1c1cccc(Cl)c1 409210611 KGRGPCGZISCVLQ-SRZZPIQSSA-N 490.795 7.467 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2CC)cc1 409362656 SFAXNAJUWZXELM-UHFFFAOYSA-N 495.501 6.331 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OC(C)C 409365883 PNAIGCRJWRPQRM-LPYMAVHISA-N 468.575 5.164 0 40 JKAB COC1(COc2ccc(C)cc2C)CCN(Cc2cccc(OCCCN3CCCCC3)c2)CC1 585279110 CVFLYVRWWBMACZ-UHFFFAOYSA-N 480.693 5.618 0 40 JKAB O=C(CC1CC1)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CC2)c2ccccc2C1 643571782 KUWSZWIWZFAQIU-UHFFFAOYSA-N 494.079 5.508 0 40 JKAB CCCn1cc(C(=O)N2CCCCCCCN(CC)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)cn1 643582832 ZUUFIOMMJWKDAT-VPUSJEBWSA-N 494.680 5.552 0 40 JKAB O=C1c2cccc3cc(Br)cc(c23)C(=O)N1c1ccc(I)cc1 686975 KMJWWOBRHKMHSQ-UHFFFAOYSA-N 478.083 5.008 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H]4CCC(=O)N4C(=O)OCc4ccccc4)cc3)sc2c1 716422 QQWQGAOKEWKXMV-JOCHJYFZSA-N 485.565 5.538 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccccc3OC)cc2c1 1327192 XSRRGVVGLLUCMY-UHFFFAOYSA-N 469.585 5.684 0 40 JKAB Cc1ccc(C(=O)Nc2ccc(NC(=O)CSc3nnc(-c4cccs4)n3C)c(C)c2)cc1 1338935 GVBMRGXSACQQRZ-UHFFFAOYSA-N 477.615 5.144 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 1352971 WHGVAPSZOJGQBG-JOCHJYFZSA-N 452.986 5.008 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(F)cc2)cc1 1365146 YOBQCHJPTUGUNG-XMMPIXPASA-N 495.620 5.745 0 40 JKAB CC[C@@H](C)C(=O)N1CCc2cc(-c3csc(NC(=O)c4cccc(OC)c4OC)n3)ccc21 1366818 VIMNFJVFDSGDGB-OAHLLOKOSA-N 465.575 5.015 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 2049905 QEPVWJIAIYRXCP-UHFFFAOYSA-N 492.379 5.665 0 40 JKAB Cc1cc(C)c(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OCc4ccccc4)c3c2)cc1C 2184846 BUDOPPUGMLGDFH-UHFFFAOYSA-N 463.555 5.824 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOCCOc1ccc(Cl)cc1Cl 2202925 KDYBJVDCUQUYOF-UHFFFAOYSA-N 489.786 6.119 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1 2212189 QWRDSHGATAUDKP-UHFFFAOYSA-N 489.453 6.266 0 40 JKAB CCOc1ccc2c(c1)N(C(=O)/C=C/c1ccc(OC)cc1)C(C)(C)c1ssc(=S)c1-2 2260837 XICNGVALDYAGKF-MDWZMJQESA-N 469.653 6.908 0 40 JKAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1 2335741 BFKUSRKPOOJIBR-UHFFFAOYSA-N 472.618 5.215 0 40 JKAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)cc1F 2360635 RZEIJMUQNPUJIK-UHFFFAOYSA-N 489.886 6.432 0 40 JKAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc5ccccc45)c3N2)cc1 2375606 TUDTWICVNXLORY-FCHUYYIVSA-N 450.464 6.257 0 40 JKAB CC(C)O[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Br)cc1 2392178 BFUGIKPFCZKNLO-AYWVHJORSA-N 487.378 6.654 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nc2ccccc2c1=O 2663803 CLKLIHLPSAZIEM-UHFFFAOYSA-N 483.637 5.268 0 40 JKAB CCOc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CCCCCC3)cc(OCC)c1OCC 2746048 SVOCTXSUJHABKX-UHFFFAOYSA-N 475.607 5.642 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)sc2c1CCCCC2 2754167 MHFLWMGVQULYAO-UHFFFAOYSA-N 484.621 6.970 0 40 JKAB O=C(NCCOc1ccccc1)c1cccnc1Sc1ncc(C(F)(F)F)cc1Cl 3135033 QYIJEYMPCALSBS-UHFFFAOYSA-N 453.873 5.109 0 40 JKAB Cc1ccc(NC(=S)NC2CCCCC2)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 3277858 QKOFOVLKJULSJR-UHFFFAOYSA-N 482.469 5.177 0 40 JKAB Cn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nc2sc3c(c2c1=O)CCCC3 3322499 PUJHMQXUUISOAG-UHFFFAOYSA-N 492.651 5.131 0 40 JKAB CCOc1ccccc1Nc1nnc(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)s1 3343559 QUBJIDSGWUNDKJ-AWEZNQCLSA-N 483.644 5.923 0 40 JKAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1 3363746 JEKBZSWKSKTWAO-PMERELPUSA-N 473.528 6.488 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1 3364380 ZDHJHWWKWSYQKT-UHFFFAOYSA-N 493.803 6.277 0 40 JKAB COc1cccc(-n2c(SCCOc3ccccc3C)nc3sc4c(c3c2=O)CCCCC4)c1 3443280 WQMUOMGRRVFHGP-UHFFFAOYSA-N 492.666 6.204 0 40 JKAB Cc1ccc(-c2csc(NC(=O)[C@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)n2)cc1C 3447038 VZUHOQANHVOSIX-HNNXBMFYSA-N 484.672 5.602 0 40 JKAB O=C(/C=C/c1cc(Br)ccc1OC(F)F)Nc1nc(-c2ccc(Cl)s2)cs1 3454361 WPZZLNDNJSUGPZ-LZCJLJQNSA-N 491.766 6.541 0 40 JKAB Cc1ccccc1C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cc(Cl)ccc1Cl 3653743 GPZRFSSYKXIPFP-UHFFFAOYSA-N 494.377 5.505 0 40 JKAB COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccccc2)nc2c(C)cc(Br)cc12 3662608 JBPJQXHBVLFBEP-UHFFFAOYSA-N 481.777 6.887 0 40 JKAB Cc1c(C(=O)N[C@@H](C)CCc2cn(Cc3ccccc3)c3ccccc23)nnn1-c1ccc(F)cc1 3765590 UUTYVGTXOZTLMB-FQEVSTJZSA-N 481.575 5.469 0 40 JKAB Cc1cccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCc4cccnc4)c3)c3ccccc23)c1 6101765 TUDSGQUQLKWREU-UHFFFAOYSA-N 495.608 5.531 0 40 JKAB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@H]12 6632121 JWEWJDLUSNLIEH-TVNKHIRZSA-N 475.588 6.101 0 40 JKAB CCCCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2ccccc2Br)cc1 8432199 OGBCHVQJAYDWNI-HSZRJFAPSA-N 494.389 5.540 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccc(Cl)cc23)cc1 8432587 NGLFRVGTWMVSGY-LJQANCHMSA-N 457.957 6.909 0 40 JKAB O=C(c1ccc(Br)cc1)[C@@H]1[C@@H](c2ccccc2)[C@@]12C(=O)c1cccc3cccc2c13 8438824 SONHMVPVNIZQRC-ONBPZOJHSA-N 453.335 6.333 0 40 JKAB Cc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)sc2n1 8450707 ZAGLHKLFYIJHAK-HXUWFJFHSA-N 460.990 6.140 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 8596544 APFYFVOBIBCRIV-UHFFFAOYSA-N 470.610 5.237 0 40 JKAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCc2sccc2[C@@H]1c1cccs1 8723709 BQEKYIGJJQOCBQ-LJQANCHMSA-N 457.577 5.265 0 40 JKAB Cc1ccccc1CN(C)C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 8723982 CWOMWFGLISULAE-UHFFFAOYSA-N 455.027 5.773 0 40 JKAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)nnc2-c2ccncc2)cc1C 8824630 NNCCLTROTYOMQV-INIZCTEOSA-N 481.984 5.858 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 8831812 PNGHRLLUKFTNCA-UHFFFAOYSA-N 463.773 7.184 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)nc2c1 8835293 VSRMPUMSQHHRKG-MRXNPFEDSA-N 487.581 5.906 0 40 JKAB O=c1oc2ccccc2c(O)c1C(c1ccc(Br)cc1)c1c(O)c2ccccc2oc1=O 8843004 SRDHEEJFLPNHMO-UHFFFAOYSA-N 491.293 5.253 0 40 JKAB biogenic CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2ccc(C(C)C)cc2)CC1=O 8871290 QDQIVWFLNJLTDC-QHCPKHFHSA-N 453.586 6.127 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1nc(-c2ccc(Cl)cc2)cs1 8899794 ONWCKFJDMFJFMF-SOFGYWHQSA-N 475.784 7.682 0 40 JKAB CCCCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1 8904367 XXXDMKKKEFVMKQ-UHFFFAOYSA-N 458.002 5.076 0 40 JKAB O=C(CCC(=O)N(C1CCCC1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1)Nc1ccccn1 8994991 LTYLHGLBZXEDOG-SANMLTNESA-N 497.039 5.025 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3ccc(Cl)cc3)s2)cc1 9062332 WQKYSVRSJZUXQS-UHFFFAOYSA-N 464.934 5.372 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C 9216185 VSSSBTIWIKGYHZ-VWLOTQADSA-N 473.525 5.565 0 40 JKAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1 9238013 WSRDVAVPYJOUDC-RTWAWAEBSA-N 477.977 5.005 0 40 JKAB O=C(Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1)c1ccc(Cc2ccccc2)cc1 9366779 BGGLCCPFIVPSSK-UHFFFAOYSA-N 485.556 6.692 0 40 JKAB COc1ccc(NC(=O)[C@@H](OC(=O)C[C@H]2Sc3ccccc3NC2=O)c2ccccc2)cc1Cl 9390442 OADISAIKSDBRGX-GGAORHGYSA-N 496.972 5.075 0 40 JKAB CCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3C)c3ccccc23)cc1 9394486 KSILRBXNJPABFN-UHFFFAOYSA-N 471.626 5.673 0 40 JKAB CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1C 9508309 VOPIYLSWGHWREJ-UHFFFAOYSA-N 477.977 5.225 0 40 JKAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)n1Cc1ccccc1 9584736 SWUCACOGLLAASR-INIZCTEOSA-N 452.967 5.668 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@H]1c1ccccc1F 9638153 XWXSGWYXIQZBGG-NRFANRHFSA-N 461.522 5.082 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3F)C2=O)cc1 9720700 RCSPFOOTRLPDTF-OEAKJJBVSA-N 476.529 5.388 0 40 JKAB CCc1cccc2c(C(=O)CN3C(=O)N[C@](c4ccccc4)(c4ccc(C)c(C)c4)C3=O)c[nH]c12 9727542 WNKYVGVPQSYMJV-GDLZYMKVSA-N 465.553 5.025 0 40 JKAB C[C@@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)NC(c1ccccc1)c1ccccc1 9867663 DOGGVPJENIKRFY-GOSISDBHSA-N 472.589 5.806 0 40 JKAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCO2 10003651 MTIPKKZLIVNLEQ-UHFFFAOYSA-N 473.554 5.782 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1 10035205 MGZFYUDTECDFKP-UHFFFAOYSA-N 484.002 5.523 0 40 JKAB COc1cc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(C)c(C)c3)n2C)cc(OC)c1OC 10040556 FPAGFFDZPDTVGF-ZIADKAODSA-N 488.609 5.804 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)C2=C(CCCC2)[C@H]1c1c(-c2ccc(F)cc2)[nH]c2ccccc12 10059337 ZZZVDUOORDPYID-XBBWARJSSA-N 450.557 7.489 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)c(C)c3)nnc2-c2ccncc2)cc1 10729997 OXGPRJFLBQAUHZ-UHFFFAOYSA-N 494.418 5.439 0 40 JKAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(-c3nnc(-c4ccccc4C)o3)cc2)c(OC)c1 11584697 XGXHXQBBOHKWEC-XMMPIXPASA-N 469.541 5.707 0 40 JKAB C[C@H]1C[C@@H](C)CN(C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)C1 11612288 KZNBPVRNIXGECF-RVKKMQEKSA-N 494.271 5.658 0 40 JKAB Cc1cc(C)cc(Nc2nc(NCC(=O)Nc3ccccc3F)nc(Nc3cc(C)cc(C)c3)n2)c1 12363374 WAGTTXFHSJUDOQ-UHFFFAOYSA-N 485.567 5.782 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1[P@](=Nc1cc(Cl)ccc1Cl)(N1CCCC1)C(C)(C)C 12493542 GXZCLZAMJGVWPA-YTTGMZPUSA-N 489.431 7.763 0 40 JKAB C[C@H](NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1)C12CC3CC(CC(C3)C1)C2 12529690 JKTIAQCJMIBOQX-YLUBKRJZSA-N 494.151 6.297 0 40 JKAB O=C(CSc1nnc(NCc2ccco2)s1)N1CCc2sccc2[C@H]1c1cccs1 12552182 HZDNCDXAWFSBPI-SFHVURJKSA-N 474.658 5.133 0 40 JKAB CC1(C)C[C@@]2(C[C@H](c3ccccc3Cl)c3ccc(OC(=O)c4ccccc4)cc3O2)NC(=S)N1 12635344 ZYLFNGHORLIQDT-ZBLYBZFDSA-N 493.028 5.816 0 40 JKAB Cc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)c(C)c1 12823191 FIAXTXLHULUAPN-UHFFFAOYSA-N 463.386 5.592 0 40 JKAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1 13027440 HLZYJSBSRCBAST-ISLYRVAYSA-N 478.596 5.326 0 40 JKAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC[C@H]3c3cccs3)c2)cc1 13096234 ITMCFSICHFRJOU-DEOSSOPVSA-N 482.671 6.177 0 40 JKAB Cc1ccc(C)c(-n2cc(-c3ccc(Cl)cc3)nc2SCc2nnc(-c3ccccc3)o2)c1 13098429 RYUPPBCBFVBMDN-UHFFFAOYSA-N 473.001 7.152 0 40 JKAB Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C)c(C)n1Cc1ccc(F)cc1 13117091 FYCWGPCOCWISNF-UHFFFAOYSA-N 454.596 5.048 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc(Nc3ccccc3F)s2)c2ccccc2)c1 13129466 GAQLIHRBRMKQTG-NRFANRHFSA-N 478.574 6.096 0 40 JKAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccccc2)CC3)cc1 13147771 RGHDCLQRHVCFNH-HEHNFIMWSA-N 491.547 5.476 0 40 JKAB Cc1ccccc1NC(=O)[C@]1(c2ccc(C(C)C)cc2)CC(=O)N1c1ccc(Br)cc1 13593258 NISIAPKXJAJZCL-AREMUKBSSA-N 477.402 6.152 0 40 JKAB CCCCOC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13616083 FWLTWZRNYMHQBF-TXFWVUOCSA-N 451.522 5.040 0 40 JKAB CC[C@@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716817 MMBZFMILMFAZQB-DEOSSOPVSA-N 477.630 5.615 0 40 JKAB COc1cc(CNCCc2ccc(Cl)cc2Cl)ccc1Oc1nnnn1-c1ccccc1 13723384 XCJQIQOGELBOOI-UHFFFAOYSA-N 470.360 5.102 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2C)cc1C 14154533 LNVLWTFYFCZVNM-UHFFFAOYSA-N 463.386 5.972 0 40 JKAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 14242429 QCQWOUHFAMCNIJ-HSZRJFAPSA-N 462.594 5.087 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)Cc4ccc(Cl)cc4)cc3n2)c(C)c1 14272802 AASFHNURHGBSTQ-UHFFFAOYSA-N 461.997 5.718 0 40 JKAB CCCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)c2ccc(NC(=O)CCC)cc2)cc1OCC 15355488 GNLYZVQGKOGEON-OUQXZNHLSA-N 467.562 5.441 0 40 JKAB COc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccccc2)cc1Cl 15912274 FMQFSASYERTOBO-IRXDYDNUSA-N 471.026 5.478 0 40 JKAB COc1ccc(-n2nnnc2-c2cnc(-c3cc(Cl)cc(Cl)c3)nc2C(F)(F)F)cc1 16226414 KWAGVBSLBLQXNS-UHFFFAOYSA-N 467.238 5.121 0 40 JKAB CC1CCN(c2ccccc2NC(=S)NC(=O)c2cc(Br)ccc2Cl)CC1 16609346 KUHZUZXJLPHHMM-UHFFFAOYSA-N 466.832 5.466 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(Cl)cc4Cl)c3)nc2c1 16610672 JPFYCZAUAXWCCW-ONOODXEBSA-N 465.380 7.967 0 40 JKAB CCc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3cc(C)ccc3C)c2=S)cc1 16769087 QZFATNUTDYQDEP-UHFFFAOYSA-N 472.614 5.800 0 40 JKAB CCc1ccc(NC(=O)Cn2nc(COc3ccccc3)n(-c3ccc(CC)cc3)c2=S)cc1 16769089 GVWFARXLCVCJRC-UHFFFAOYSA-N 472.614 5.746 0 40 JKAB CCOc1ccc(C(=O)Cn2nc(CNc3ccc(C)cc3)n(-c3ccccc3)c2=S)cc1 16769162 JAUOLLZQEIVQAU-UHFFFAOYSA-N 458.587 5.605 0 40 JKAB Cc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCC(=O)Nc4ccc(C)c(F)c4)nc32)cc1 17052338 UWKHXTPXSAABNO-UHFFFAOYSA-N 486.619 5.002 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccc3)c2-c2nc3ccccc3s2)C1 17297160 GIAIWSOPTZKZTM-OUKQBFOZSA-N 489.622 6.191 0 40 JKAB O=C(Cc1csc(-c2ccsc2)n1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 18157665 QUSUREKFWVVGEI-UHFFFAOYSA-N 456.596 5.583 0 40 JKAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1F 19856388 DAKQGYYJXRAFSW-UHFFFAOYSA-N 497.773 5.076 0 40 JKAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 20020305 ASGJHUOXOSLPFD-LJQANCHMSA-N 484.643 5.082 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 20040639 XJLQGCSQWJPXLA-UHFFFAOYSA-N 487.622 5.003 0 40 JKAB COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 20468257 UOSUWXZXOBIBSY-PDWMJMLSSA-N 455.576 5.185 0 40 JKAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 20481437 RZOSJOPWOJFBAM-SANMLTNESA-N 474.582 5.745 0 40 JKAB COc1ccc([C@@H](CNC(=O)C[C@H](NC(C)=O)c2ccc(C)cc2)c2c[nH]c3ccccc23)cc1 21327700 XSABSWNBNZTKEC-NAKRPHOHSA-N 469.585 5.001 0 40 JKAB CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5nsnc5c4)cc3O)nc2c1 21596089 VGTXZNBEQFWQAB-UHFFFAOYSA-N 489.582 5.455 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(-c5ccccc5)cc4)nc3c2)cc1 22712817 LVZKYNJFEYTFKH-OAQYLSRUSA-N 476.576 7.693 0 40 JKAB CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OCc5ccccc5)c4)cc3n2)cc1 22748853 XJWNBLUKOSKTTB-UHFFFAOYSA-N 490.607 6.903 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)/C=C/c2cc(Br)ccc2OC)cc1 22754499 VBERGZDXDMGOIN-MDWZMJQESA-N 495.373 5.276 0 40 JKAB Cc1c(C(=O)N(C)Cc2cccc(Cl)c2Cl)sc2nc3n(c(=O)c12)CCCCC3 24764560 GKOOBBQWWBUNGF-UHFFFAOYSA-N 450.391 5.072 0 40 JKAB O=C(N[C@@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1Cl 27496275 OSQQGGXZSPWLFI-AWEZNQCLSA-N 457.966 5.608 0 40 JKAB CCOc1cc(CC(=O)N[C@H](Cc2ccccc2)c2ccccc2N2CCCCC2)ccc1C(=O)O 27626184 MHMMEOVDUOZDJA-AREMUKBSSA-N 486.612 5.417 0 40 JKAB in-vitro CC(C)c1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 27756360 ROWLUDZVKLOIGI-SANMLTNESA-N 461.627 5.158 0 40 JKAB Cc1cccc(CSc2nnc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)s2)c1 27795236 IAOCLCYYQQAHNH-UHFFFAOYSA-N 468.607 6.606 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccc(Cl)cc1Cl 28208746 XNBVRUXYPOJGML-UHFFFAOYSA-N 489.424 5.706 0 40 JKAB Cc1ccccc1NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Sc1ccc(Cl)cc1 28403496 BQNBPGYOFSMJEE-UHFFFAOYSA-N 496.032 7.273 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 30872629 XFNSQTKTORMLMP-DEOSSOPVSA-N 487.021 5.667 0 40 JKAB O=C(CSc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1)Nc1ccccc1F 33000558 CZGPSVUAXNHSCO-UHFFFAOYSA-N 455.511 5.558 0 40 JKAB CC1CCN(C(=O)c2cnc3ccc(Cl)cc3c2S(=O)(=O)c2ccc(C(C)C)cc2)CC1 33249362 CQVIVXDUHYQSTH-UHFFFAOYSA-N 471.022 5.717 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2CC)cc1 33278129 COGCXUALTQWCTD-UHFFFAOYSA-N 477.655 6.218 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(C)cc2)c(Br)c1 33398164 RRNLZPOIMLJWIC-QFIPXVFZSA-N 499.430 6.104 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(CNc3cccc(Cl)c3C)cc2Br)c(C)c1 35088146 ICCZWSHOTKWNAJ-UHFFFAOYSA-N 487.825 6.657 0 40 JKAB Cc1cc(F)ccc1NC(=O)c1sc(-c2ccccc2)cc1OCC(=O)N1CCCCC1 40145384 LMFXGXLGMZYQBO-UHFFFAOYSA-N 452.551 5.506 0 40 JKAB Cc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4cccc(Cl)c4)nc23)c(C)c1 40484410 FBNUSXDOTYXREU-UHFFFAOYSA-N 456.933 5.225 0 40 JKAB CC(C)NC(=O)CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1cccc(C(F)(F)F)c1 44087860 IPLKDJFALZJYSL-UHFFFAOYSA-N 488.362 6.482 0 40 JKAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 44848680 OSHCWAWIVFMPCU-HNNXBMFYSA-N 477.007 5.269 0 40 JKAB CCOc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 44905107 UHJLPORPOMCMGH-UHFFFAOYSA-N 472.994 5.086 0 40 JKAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCC(C(=O)NCCC5=CCCCC5)CC4)nc23)c1 49421374 XQLMJSVTKCGEHN-UHFFFAOYSA-N 476.646 5.183 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1ccc(F)c(Cl)c1 57425457 MEXYFFUNEKLQRN-UHFFFAOYSA-N 459.955 5.030 0 40 JKAB Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)CN(Cc1ccc(Cl)c(Cl)c1)CO2 61997729 CVUDLJASXJGBOB-UHFFFAOYSA-N 452.337 6.427 0 40 JKAB biogenic Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCCCO3)n1C1CC1 64987156 IBRLSGSGPYSPJK-UHFFFAOYSA-N 470.982 5.134 0 40 JKAB COc1ccc(Cn2cnc3sc(-c4nc(-c5ccc(Cl)cc5)no4)c(C)c3c2=O)cc1 67260336 SGJKFOKMUNMOOB-UHFFFAOYSA-N 464.934 5.194 0 40 JKAB Cn1c(-c2cc(Cl)ccc2Cl)ccc1-c1nnc2n1N=C(c1ccc(Cl)cc1)CS2 67299995 DOHVIZHJVDHENB-UHFFFAOYSA-N 474.804 6.269 0 40 JKAB Cc1ccc(S(=O)(=O)N2N=C(c3ccccc3)C[C@@H]2c2cccc(Br)c2)cc1 89638856 GDQLVPPIXQNCFB-JOCHJYFZSA-N 455.377 5.298 0 40 JKAB CCc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)cc1 100396524 XXAASYXVLIWCKO-XLYFVYOPSA-N 495.406 5.213 0 40 JKAB CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 101190048 FPAWZWCFCCVLGZ-BHIFYINESA-N 450.947 5.113 0 40 JKAB O=C(c1cccs1)[C@@H]1C(c2ccccc2OCc2ccccc2)=NO[C@]12C(=O)Nc1ccccc12 102898400 BLCBUVGNPIGVHO-CUBQBAPOSA-N 480.545 5.408 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)/C(=C/Nc3c(C)cc(C)cc3C)c3ccccc3C2=O)cc1 103005048 JXYAJSYWJUVJNQ-LFVJCYFKSA-N 454.526 5.429 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(Cl)c1OCC 106724601 MZMSMCVYMQQRJZ-WQRHYEAKSA-N 496.810 6.136 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCc1ccccc1F 106764025 FYTWSQBSCPJAIH-JLPGSUDCSA-N 479.529 5.529 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2ccc(C)c(C)c2)c1 108019154 OMEZVVOWRNZTCG-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3Cl)cc2)cc1C 108926977 JJOXJKUWTLSZOS-UHFFFAOYSA-N 493.412 5.106 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OC(C)C 214441840 DYJISVFFRPRXHY-KEBDBYFISA-N 466.386 6.416 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1C 222737542 LDNUCMLDKCFCDU-MUUNZHRXSA-N 490.619 5.234 0 40 JKAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223202129 VHMMQVJAUGHOHR-RUZDIDTESA-N 466.984 5.391 0 40 JKAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2cccc(Cl)c2)c1 223451838 RAXRJOKGQGQVES-JCMHNJIXSA-N 471.047 5.530 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(C)cc1 223583749 NLBPSADUBGZSBG-RUZDIDTESA-N 493.445 5.076 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 223688659 UNILNSFQALIWFM-NEKDWFFYSA-N 474.620 5.540 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(OC)cc1 223778628 SJRXMASFMBHSIH-XMMPIXPASA-N 475.029 5.231 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)C)cc1 224059110 YMZFSSCLXIFRGC-SSEXGKCCSA-N 484.684 6.217 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)c1 224251184 YCKGSOZFAGPQKZ-DNQXCXABSA-N 489.984 6.179 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)cc1C 224265635 OBPCAEIBOBSZGJ-VSGBNLITSA-N 466.654 6.342 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 224488925 QOQKXIHJNBJVCS-QHCPKHFHSA-N 491.459 5.855 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C1CCCC1 224492660 SMFUULIFLBOISZ-DNQXCXABSA-N 495.490 6.555 0 40 JKAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 224526697 URNLOJWTXLMFNU-UHFFFAOYSA-N 495.711 6.057 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cccc(OC)c3)o2)cc1 224552895 AVKYLDLXRMAQMU-LOSJGSFVSA-N 485.565 5.314 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224602450 QZZQKOTURKGTFL-QHCPKHFHSA-N 477.432 5.411 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C(C)(C)C 224628744 PQNXLRQFJRDMBK-DEOSSOPVSA-N 452.639 5.251 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 224641423 FPDYHTDGPMEUKN-KRWDZBQOSA-N 467.462 5.808 0 40 JKAB Cc1cccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224820194 FRGKQEUBDHJKQV-AREMUKBSSA-N 481.011 5.495 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1Cl 224914034 QOASFCUXRHUOSZ-OAHLLOKOSA-N 487.880 5.824 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 224942693 AWHVZFXEHXNLDW-QHCPKHFHSA-N 461.071 5.195 0 40 JKAB COc1ccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224956394 FZWBVMOSNZTQIF-IBGZPJMESA-N 489.081 5.448 0 40 JKAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)n1-c1cccnc1 225039763 MSBYLIBNFKETDJ-UIOOFZCWSA-N 468.630 5.050 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1C 225065833 KHHPXTWODSMJJS-VWLOTQADSA-N 450.623 5.247 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1C 225153672 MSQRPLXQVSOHNC-RRPNLBNLSA-N 496.640 5.160 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225161987 GJJANUOZUQRROK-DLBZAZTESA-N 451.007 5.044 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)cc1OC 225183970 MOVGPXLESCGOSH-FTJBHMTQSA-N 491.661 5.615 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)N[C@H](C)CC)cc1 225272451 GXVOICJFBSAEOH-IAGOWNOFSA-N 465.421 5.267 0 40 JKAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 225370816 GIBNKWQKGCINKB-MUUNZHRXSA-N 472.604 5.457 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 225556065 MJZSCQPACFJTBI-INIZCTEOSA-N 453.435 5.169 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 225746963 LZCSFXWRKRQEPB-VGOFRKELSA-N 465.421 5.403 0 40 JKAB Cc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225988980 DMQHWJBDJCTCMJ-UHFFFAOYSA-N 492.092 6.147 0 40 JKAB CCOc1ccc2[nH]c(C(=O)N3CC[C@@](O)(CC(C)C)[C@@H](Oc4ccc(F)cc4)C3)c(C)c2c1 257232833 GMPYAFRKRCLDQT-RPLLCQBOSA-N 468.569 5.085 0 40 JKAB CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257394919 CGPBVNAIDFBRJG-VSVSPNMISA-N 456.711 7.400 0 40 JKAB endogenous,in-man Cc1ccc(N(CC(=O)NC[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 260796100 UPEZWZDAJFUQAX-FQEVSTJZSA-N 471.022 5.072 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)c1 260822986 DMENCSILVMALJG-NRFANRHFSA-N 480.655 5.494 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(I)cc1 408546768 VKVZKFDILARUOO-UHFFFAOYSA-N 466.171 5.261 0 40 JKAB Cc1cccc(C)c1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)Nc1cccc(Cl)c1 408579084 MMGGIJXHAMETCW-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1F 408596281 QXJYGXRGXLFETI-UHFFFAOYSA-N 470.957 5.554 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)C1CCCCC1 408621482 NFKHCZYXGGMSAR-UHFFFAOYSA-N 466.603 5.119 0 40 JKAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccc(C)c(C)c4)cc3)C(=O)[C@@H]2C1 408689900 ZMZIXCKRZIICJY-AOYPEHQESA-N 480.564 6.194 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)nc2-c2cccc(Cl)c2)cc1 408697309 ITOXJXQHUVSEFU-UHFFFAOYSA-N 497.780 5.920 0 40 JKAB CC(C)c1ccc(NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(-c3ccccc3)n2)cc1 408725351 OCMYVXDPLBPZOI-UHFFFAOYSA-N 457.577 7.582 0 40 JKAB Cc1cccc(C2=N/C(=C/c3cc(Br)ccc3OC(=O)c3ccccc3)C(=O)O2)c1 408842024 HWWPKSJMURRVGR-XSFVSMFZSA-N 462.299 5.321 0 40 JKAB O=C(Nc1ccc2nc3c(nc2c1)CCCC3)c1ccc(OC(=S)N2CCCCCC2)cc1 408973909 CNUXJTQOIKQNOZ-UHFFFAOYSA-N 460.603 5.301 0 40 JKAB COc1cc([C@H]2NC(SCc3c(C)cc(C)cc3C)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408989759 LXNYBTBZEMFMLW-MUUNZHRXSA-N 499.680 6.775 0 40 JKAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1)c1ccccc1 408998667 NMRDUBMYOYHTTD-FQEVSTJZSA-N 457.755 5.082 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccc(C)cc1 409006776 LLMNBQICTYFCOY-UQQQWYQISA-N 459.567 5.862 0 40 JKAB CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409071597 KMDUHVJBBSGPBZ-FYJGNVAPSA-N 498.398 6.246 0 40 JKAB O=C1N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C(=O)N1c1cccc(Cl)c1 409106814 MWZYLVAZAHZJNV-KEBDBYFISA-N 491.733 6.462 0 40 JKAB CCOc1c(Br)cc(Br)cc1/C=C1\Sc2ccccc2NC1=O 409108658 YCZGQTDKZKUZCZ-NVNXTCNLSA-N 455.171 5.696 0 40 JKAB CCOc1cc(CNc2ccccc2C)cc(Br)c1OCc1cccc(Cl)c1 409116296 IRVMJGVPNTYKMZ-UHFFFAOYSA-N 460.799 7.001 0 40 JKAB CCCc1sc2nc(SCc3cccc4ccccc34)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409116592 KTXCOEXZVFUUOS-UHFFFAOYSA-N 484.690 7.770 0 40 JKAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2C)cc1 409125912 KSKZKEXHSBDJQN-HXUWFJFHSA-N 497.709 5.201 0 40 JKAB O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)Nc1cc(Cl)ccc1Cl 409154923 HTPNLUTVHCKAEQ-UHFFFAOYSA-N 464.374 5.609 0 40 JKAB Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(Cn3nnc4ccccc43)cc2)c2ccccc2)cc1C 409179457 OHVQYYCROJBSIS-GDLZYMKVSA-N 475.548 5.877 0 40 JKAB O=C1S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C(=O)N1Cc1c(F)cccc1Cl 409347759 QSZVAPHBKKMIQO-CAOOACKPSA-N 494.306 6.090 0 40 JKAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1ccccc1C(F)(F)F 409388498 DARRIPPQGHLAGB-UHFFFAOYSA-N 484.883 5.177 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1 594884763 UCMRKVNWJHHYTM-MHZLTWQESA-N 489.641 5.349 0 40 JKAB CN1CCCCN(C(=O)C2(c3cccc(F)c3)CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562215 MTFYTHJKELYZRT-VPUSJEBWSA-N 492.635 5.722 0 40 JKAB COCC(=O)N1CCCCCCCCN(C(=O)c2ccccc2Br)Cc2ccccc21 2037885028 QRIVOQWLALSSIO-UHFFFAOYSA-N 487.438 5.425 0 40 JKAB CC(C)c1ccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3n2)cc1 649312 XOZBIRVXGAQNHP-DHZHZOJOSA-N 475.636 6.496 0 40 JKAB O=C(Nc1ccccc1)N[C@H](CC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 721994 ODUNBMWRFSJVRC-OAHLLOKOSA-N 454.568 6.127 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)N3CCCc4ccccc43)n2Cc2ccccc2)cc1 899543 KZFQDXIDIGODET-UHFFFAOYSA-N 484.625 5.285 0 40 JKAB CCn1c(CNc2cccc(Cl)c2)nnc1S[C@@H](C)C(=O)Nc1cccc2ccccc12 976285 SKYYHATVBHMVIS-INIZCTEOSA-N 466.010 5.836 0 40 JKAB CCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1COC(C)(C)C2 1306193 YXWOOQZTJFVJMC-UHFFFAOYSA-N 482.631 5.045 0 40 JKAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)Nc2ccc(Cl)cc2)cc1 1371325 PXRKSRGXOAEYKS-UHFFFAOYSA-N 475.976 6.041 0 40 JKAB COC(=O)c1ccc(Oc2coc3cc(OCc4c(F)cccc4Cl)ccc3c2=O)cc1 1447886 ZHLDARCWFNCXGO-UHFFFAOYSA-N 454.837 5.743 0 40 JKAB biogenic Cc1ccc(CSc2nc3c(c(=O)n2Cc2ccco2)C2(CCCCC2)Cc2ccccc2-3)c(C)c1 1825283 PXCHMTHYKGSUHP-UHFFFAOYSA-N 496.676 7.219 0 40 JKAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1ccccc1Br 1946768 MDEWRNOQBMCJKE-UHFFFAOYSA-N 460.349 5.372 0 40 JKAB O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(Oc2ccccc2)cc1 1962915 HJPADFRQIVENON-UHFFFAOYSA-N 492.487 5.075 0 40 JKAB COc1ccc(-c2c3c(nc4sc(C(=O)c5ccccc5)c(N)c24)C(=O)c2ccccc2-3)cc1 2150695 XRCVGCMXKKCCBK-UHFFFAOYSA-N 462.530 5.997 0 40 JKAB CC(C)(C)[C@H]1CCc2nc3sc(C(=O)N(c4ccccc4)c4ccccc4)c(N)c3cc2C1 2152692 HSRPRMCXTZQPMO-IBGZPJMESA-N 455.627 7.008 0 40 JKAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)c4ccc(Br)cc4)sc3c2)c1 2181655 HPTJNCBVFBTBNH-UHFFFAOYSA-N 497.439 6.595 0 40 JKAB Cc1ccc(CN2CCN(c3cc(C(C)C)nc4c(-c5ccccc5)c(C)nn34)CC2)c(C)c1 2196641 HUHQKAXJHGICRI-UHFFFAOYSA-N 453.634 5.767 0 40 JKAB CCN(CC)c1ccc2cc(-c3nc(-c4ccc(-c5ccccc5)cc4)cs3)c(=O)oc2c1 2196995 XUTSNYLRQIWCHW-UHFFFAOYSA-N 452.579 7.097 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cccc5ccccc45)n12)CCCC3 2225286 IIJMRRSAWIEZGR-UHFFFAOYSA-N 491.667 5.824 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccc(C)cc1 2246303 SBWZDJIJXAIFGG-JWQCQUIFSA-N 487.028 6.830 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccccc1F 2251340 PFVGISYNPHVAKZ-DNQXCXABSA-N 490.991 6.661 0 40 JKAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3 2258977 OYAFNWKONQXPLX-UHFFFAOYSA-N 456.633 5.211 0 40 JKAB CCCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c(n12)-c1ccccc1CC31CCCC1 2323215 HIFHEGHZHOURNN-UHFFFAOYSA-N 456.615 5.726 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2ccc(F)cc2)cc1 2362356 JAWCWJFGDCPXIH-XMMPIXPASA-N 477.919 5.690 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1c1nccs1 2423802 ZPOHBFOMXIHDOT-INIZCTEOSA-N 473.735 5.415 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(SC)cc2)n2ncnc2N3)cc1 2707391 PNXVJHQALNKXHV-JWQCQUIFSA-N 482.565 5.347 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c3ccccc3n2)c(C)c1 2740702 JLFKHVNJQRHWJQ-UHFFFAOYSA-N 455.583 5.810 0 40 JKAB CC(C)(C)c1ccc(NC(=O)CCSc2nnc3scc(-c4ccc(Cl)cc4)n23)cc1 2889251 CTBSCIZYXXQQPW-UHFFFAOYSA-N 471.051 6.530 0 40 JKAB Cc1ccc(N[P@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)cc1C 3199312 PRFCJOMICNEXKR-UUWRZZSWSA-N 473.492 5.891 0 40 JKAB COC(=O)c1ccc(CNC(=O)/C(=C/c2cccs2)c2ccc(-c3ccccc3)cc2)cc1 3217807 YVSYEHKFQQZBLK-NLRVBDNBSA-N 453.563 6.059 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)Nc1ccc2c(c1)CCC2 3306333 MNGUQDAEMDNWPZ-UHFFFAOYSA-N 474.029 6.721 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@@H](Sc1ncnc2sc3c(c12)CCCC3)c1ccccc1 3328960 FRKRIALVAZDEAX-DEOSSOPVSA-N 455.608 6.768 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Nc3ccccc3CN(C)C3CCCCC3)cc12 3384165 IMEINCKLJSWEHC-UHFFFAOYSA-N 493.076 7.066 0 40 JKAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)c3)nn12 4125381 PQSQZVCQPMFUSV-UKTHLTGXSA-N 490.658 5.373 0 40 JKAB O=C(CSc1nnc(-c2n[nH]c3ccccc23)n1-c1ccccc1)Nc1ccccc1Cl 6017341 BSRVAFITFVVGPQ-UHFFFAOYSA-N 460.950 5.195 0 40 JKAB aggregator CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCCc4ccccc43)cc2c1 6135312 FIXIQTAGSNTBOA-AREMUKBSSA-N 468.605 5.124 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)N[C@H](C)c3ccccc3)cc2c1 6197829 PHXXNLOZVSOKOS-HXUWFJFHSA-N 455.627 5.728 0 40 JKAB O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)Nc1ccccc1Cl 6474790 GUFVGTVHUAPKRR-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB Cc1ccc(-c2nc3ccccc3c(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c2C)cc1 8430625 RYJLANHNYVWIFQ-MRXNPFEDSA-N 469.610 6.056 0 40 JKAB CCOP(=O)(Cc1ccc(/C=C/c2ccc(OCC[C@H](C)CCCC(C)C)cc2)cc1)OCC 8452929 UNNUSZPISDSDSR-ZEWVGQQJSA-N 486.633 8.854 0 40 JKAB Cn1c(C[S@@](=O)Cc2c(Cl)cccc2Cl)nnc1SCc1ccc(Cl)cc1 8642691 QOKXBHZYAFQESF-HHHXNRCGSA-N 460.839 5.517 0 40 JKAB CC(C)COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1 8831822 ZCMWSZSCKLEIET-UHFFFAOYSA-N 471.409 7.557 0 40 JKAB CC1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2Cl)CC1 8902308 XXYRJBXZUUXJOV-QPJJXVBHSA-N 489.830 7.795 0 40 JKAB O=c1c2cc(Cl)c(Cl)cc2c(-c2ccc(Cl)cc2)nn1-c1ccc(OC(F)(F)F)cc1 8925770 GPRIXEXCYMIEMG-UHFFFAOYSA-N 485.676 6.912 0 40 JKAB C[C@@H](c1nnc(SCC(=O)N2c3ccccc3C[C@@H]2C)n1-c1ccc(F)cc1)N1CCCCC1 8965772 COKOMVUOIDZXJN-OALUTQOASA-N 479.625 5.023 0 40 JKAB COc1cc(C)c(NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)cc1OC 8981158 HVCVJWVQDUBISD-UHFFFAOYSA-N 450.585 6.167 0 40 JKAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)CCC(=O)c4ccccc4)cc3)s2)cc1 9062296 SHLNNPRKDRDNKQ-UHFFFAOYSA-N 486.553 5.068 0 40 JKAB Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3)CC2)cc1 9063152 HPRAUCIMCMUTIS-UHFFFAOYSA-N 491.657 5.263 0 40 JKAB O=C(Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1F 9090684 LPMIFQBALHUJIN-UHFFFAOYSA-N 473.957 5.132 0 40 JKAB Oc1cc(OCc2ccccc2F)ccc1-c1[nH]ncc1Oc1ccccc1Br 9192026 OAYJFXHICHXSFC-UHFFFAOYSA-N 455.283 6.055 0 40 JKAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(Cl)c2)cc1 9238029 STMNOVCYVVNIRG-LEWJYISDSA-N 477.977 5.005 0 40 JKAB C[C@H](Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12 9245757 BFSCGXZUYUSWCS-ROUUACIJSA-N 477.609 5.798 0 40 JKAB CCOc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)c1cc2ccccc2oc1=O 9250215 WJZVFUFOZGYUPF-UHFFFAOYSA-N 488.565 5.431 0 40 JKAB Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)C(c3ccccc3)c3ccccc3)nc2c1 9273885 FSQKTKULLIBLSS-UHFFFAOYSA-N 463.606 6.673 0 40 JKAB Cc1c(Cl)cccc1-n1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccncc1 9284470 VOUJEFNGPUIQPR-UHFFFAOYSA-N 478.961 5.037 0 40 JKAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)cc1C 9295138 UAYPOXKZXBFWSX-YADHBBJMSA-N 476.005 5.613 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1ccc(Cl)c(Cl)c1 9308141 RJOTWIJLCYQVSV-UHFFFAOYSA-N 477.348 5.763 0 40 JKAB CCCc1ccc(-c2nc(NC(=O)c3occc3CS(=O)(=O)c3ccccc3)sc2C)cc1 9377922 LOTYAQZELCLOKV-UHFFFAOYSA-N 480.611 5.890 0 40 JKAB CCCOc1ccc(-c2nc(Oc3ccc(C(=O)NC4CCCCC4)cc3)c3ccccc3n2)cc1 9412085 ULJQUBLRRWKOBS-UHFFFAOYSA-N 481.596 6.940 0 40 JKAB Fc1ccc(-c2cc3ncnc(Sc4nnc(-c5ccc6c(c5)OCO6)o4)c3s2)cc1 9465762 BPLABVBMNKNZSI-UHFFFAOYSA-N 450.476 5.427 0 40 JKAB COc1ccc2c(c1OC)C(=O)O[C@H]2c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 9968560 WBJGEVKGLLWMOS-WNJJXGMVSA-N 490.559 6.319 0 40 JKAB C[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(C(C)(C)C)cc1 10111770 SCVLISXUOTUMAI-NGOKVRLYSA-N 472.654 6.249 0 40 JKAB C[C@H](Sc1nc2sccc2c(=O)n1-c1ccccc1)C(=O)N[C@H](C)CCc1ccccc1 10490634 YWVSOPVNYOZYFO-MSOLQXFVSA-N 463.628 5.065 0 40 JKAB CCc1ccc(-c2csc(NC(=O)CSc3nnc(-c4c[nH]c5ccccc45)o3)n2)cc1 11347391 KMDNRUONVFOQFE-UHFFFAOYSA-N 461.572 5.635 0 40 JKAB Cc1cc(C)cc(N(C(=O)Cc2ccsc2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 12482807 VXKQFIFQCLAEJX-MHZLTWQESA-N 478.633 6.270 0 40 JKAB Cc1nc(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)nc(C)c1C 12537986 MGINMQPTAZPPBX-AREMUKBSSA-N 466.610 6.025 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccc(Cl)cc3)ccc2Cl)cc1 12541219 ZOUGOLHBYQGRSX-UHFFFAOYSA-N 479.385 5.374 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 12600122 CDVYMMIJBQDJLL-HHHXNRCGSA-N 465.553 5.216 0 40 JKAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 12609449 XZFGQCVVPSFDBW-OAHLLOKOSA-N 491.448 5.074 0 40 JKAB COc1ccc(C(=O)Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1S(=O)(=O)N1CCCC1 12617033 OWJFUSMUYUREHJ-UHFFFAOYSA-N 473.635 5.294 0 40 JKAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc(Cl)c5cccnc45)c23)C1 13063228 BCOYIPAMVORHQT-OAHLLOKOSA-N 481.021 5.642 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(C4CCCCC4)o3)[C@@H](c3ccco3)C2)cc1 13117880 PHILGYNFGCAJTC-HXUWFJFHSA-N 450.564 5.489 0 40 JKAB COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)ccc1OC(F)F 13130403 YGQYSPGOEOPZMG-WRQQAGDVSA-N 488.314 5.426 0 40 JKAB Cc1ccc(CSCCNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)cc1 13137935 LYXYFRMNZNTACO-UHFFFAOYSA-N 492.645 5.524 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2C(C)=O)c1 13149134 KBSYTGKWYBGONP-UHFFFAOYSA-N 456.951 5.010 0 40 JKAB Cc1cc(C)c2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 13499086 WYDJBEZFESBTHS-HHHXNRCGSA-N 496.615 5.172 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499490 SZQBTQOXJATZKU-MHZLTWQESA-N 496.615 5.316 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499606 UCFRGZNAHTVUCK-MHZLTWQESA-N 496.615 5.316 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC(C)(C)C)c3cccc(Cl)c3)cc12 13502607 FRXYHDIEQNGNLM-UHFFFAOYSA-N 481.021 5.610 0 40 JKAB Clc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccco4)=NN23)c(Cl)c1 13751313 FKGZBCVBHMNLPF-XLIONFOSSA-N 454.140 7.136 0 40 JKAB COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccc(OC)c4)=NN32)cc1 13759594 JYJOVWQAMGCFBP-LADGPHEKSA-N 465.347 5.709 0 40 JKAB COC(=O)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccc(OC)c4)=NN32)cc1 13776138 QVIHGSZIEQLLCA-UPVQGACJSA-N 493.357 5.487 0 40 JKAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(C)cc3C)c3ccc(Br)cc32)cc1 13896205 BCWFKMOAGLRRBJ-AREMUKBSSA-N 478.386 5.382 0 40 JKAB COc1ccc(-c2nn(Cc3ccc(C)cc3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 13960609 YFTJXEACWZPANL-UHFFFAOYSA-N 458.558 5.917 0 40 JKAB COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 14269360 JRYWGKLKKSMKMN-UHFFFAOYSA-N 465.314 5.087 0 40 JKAB O=C(NC(=S)Nc1cccc(Br)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 14269445 CDWJMZIFDDHPGU-UHFFFAOYSA-N 470.175 6.143 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 14270565 BEVVXILXSFMHHY-KPKJPENVSA-N 467.381 6.063 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc2c(c1)OCCO2 14276314 DEROOAHARCJWQU-XBXARRHUSA-N 475.353 5.551 0 40 JKAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)c2C(N)=O)C1 14279089 NTAHQBVHCLLCIZ-LBPRGKRZSA-N 491.440 6.817 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2cccc(C(F)(F)F)c2)cc1 14411495 HYYCZVBMGWCKFA-UHFFFAOYSA-N 484.446 5.126 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)cccc2c1=O 15057397 WBBAHGQQGDSDSZ-INIZCTEOSA-N 495.453 5.971 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc(Br)cc1F 15225585 TVHARBUCHJJSGU-UHFFFAOYSA-N 484.350 5.018 0 40 JKAB COC(=O)/C=C\c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1 15889372 VLQTUNDJHLEFEQ-STZFKDTASA-N 496.651 6.719 0 40 JKAB CCOc1ccc(NC(=O)c2c(NC(=O)CNCc3ccccc3)sc3c2CC[C@@H](C)C3)cc1 15946842 FEGYTSUNBYXCEP-GOSISDBHSA-N 477.630 5.252 0 40 JKAB C[C@@H](OC(=O)Nc1cccc2ccccc12)c1cccc(NC(=O)Nc2cccc3ccccc23)c1 16576710 CAPASQLNQQSQPI-HXUWFJFHSA-N 475.548 7.947 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 16691755 MCNSMCANRKSWLR-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 16788893 YBDPMGFHZTVYCL-UHFFFAOYSA-N 474.800 6.870 0 40 JKAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl 19856174 MRKZCCQWMRPBTQ-UHFFFAOYSA-N 469.777 5.481 0 40 JKAB CCc1ccc2c(c1)c(-c1ccc(Cl)cc1)c(C(=O)N1CCN(c3ccccn3)CC1)n2C 19894353 HVQBCBHGBLONBP-UHFFFAOYSA-N 458.993 5.419 0 40 JKAB CCN(c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)cc1)S(=O)(=O)c1ccc(C)cc1 19938026 RZJMLHDLLWIPDF-UHFFFAOYSA-N 493.412 5.535 0 40 JKAB O=C(c1ccccc1F)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 21796463 QLWVXANILZNWQO-UHFFFAOYSA-N 495.533 5.328 0 40 JKAB CCc1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 22275736 DXJMNDGMTDSWDS-UHFFFAOYSA-N 450.604 5.515 0 40 JKAB CCSc1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 22429339 ZZXTYXMPTFMOGX-UHFFFAOYSA-N 475.035 5.594 0 40 JKAB Cc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 22429526 UCFJXSVNQRIAOY-VWLOTQADSA-N 485.049 5.747 0 40 JKAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 22509789 ZRAISVMASIUWEG-INIZCTEOSA-N 493.412 5.075 0 40 JKAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCCCC3)nc2c1=O)c1ccc2c(c1)CCCC2 23108925 RUQHBBJTFAFOFR-UHFFFAOYSA-N 490.654 5.334 0 40 JKAB Cc1ccc(-c2nc(CSc3nnc([C@H](C)N4CCCCC4)n3-c3ccc(F)cc3)no2)cc1 25063643 CGZMYDIDCIJKMW-SFHVURJKSA-N 478.597 5.604 0 40 JKAB CCCOc1ccccc1C(=O)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CCS(=O)(=O)C1 27663969 QVSLESNHNDCJAC-FQEVSTJZSA-N 488.005 5.218 0 40 JKAB CCn1c(=O)n(CC)c2cc(Sc3ccccc3)c(NC(=O)c3ccc(Cl)cc3)cc21 28049253 FAALRCZSQKYMIK-UHFFFAOYSA-N 451.979 5.900 0 40 JKAB Cc1ccc(N2CCN(C[C@@H](O)Cn3c4ccc(Cl)cc4c4cc(Cl)ccc43)CC2)cc1 28464369 DWGJRWQMICUWSN-JOCHJYFZSA-N 468.428 5.593 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)ccc3o2)cc1C 32116483 HOHVBBRYVHOTJD-UHFFFAOYSA-N 470.381 6.545 0 40 JKAB O=C(CSCc1cc(=O)n2ccsc2n1)Nc1cc(Cl)ccc1Oc1ccccc1 33047558 UOQUONDLWQLBAD-UHFFFAOYSA-N 457.964 5.074 0 40 JKAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1cc(Cl)ccc1Sc1ccc(F)cc1 33048502 CWAUSIVQBCYUCP-UHFFFAOYSA-N 480.970 5.398 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(-c3ccccc3)cn(C)c2c(=O)n1C(C)C 33114504 POTRSMDBFKQMTA-UHFFFAOYSA-N 481.021 5.676 0 40 JKAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCCc4ccc(Cl)cc4)CC3)ncn2)cc1 33312006 OYZIYOLVKRHTNZ-UHFFFAOYSA-N 464.997 5.060 0 40 JKAB COc1c(I)cc(C(=O)Nc2ccc(C)cc2)cc1OCc1ccccc1 35302665 CVYVFYFMYPKHGW-UHFFFAOYSA-N 473.310 5.440 0 40 JKAB C[C@H]1CC[C@H]2[C@H](CC[C@H](C)N2C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)C1 35396500 MXFPPEOATZCSBR-OAZVVGOESA-N 456.512 5.844 0 40 JKAB COCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(Cl)cc1 40397837 WLQFTDYELPRXSI-UHFFFAOYSA-N 483.959 5.235 0 40 JKAB Cc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3cccc(Cl)c3)n2)cc1C 49001800 YHJNXLJNDLRLCT-UHFFFAOYSA-N 459.980 5.560 0 40 JKAB Cc1c(Cl)cccc1NC(=O)c1cn(Cc2ccc(NC(=O)c3cccc(F)c3)cc2)cn1 49421981 YBXRERGNEOFBFH-UHFFFAOYSA-N 462.912 5.537 0 40 JKAB CC(=O)c1sc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)nc1C 51330462 XFNWMGBBUYGBNP-DLFBKXLMSA-N 463.553 6.733 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642375 KLXVIYHBCXKPGW-MHZLTWQESA-N 498.675 6.099 0 40 JKAB O=C(Cc1csc(-c2ccccc2)n1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58160809 LXBDEOGHYHFITE-UHFFFAOYSA-N 468.626 5.314 0 40 JKAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 59294055 UPKKPXUSJNCQFI-UHFFFAOYSA-N 472.766 6.130 0 40 JKAB S=C1SC(c2ccc(Br)cc2)(c2ccc(Br)cc2)c2ccccc21 59416332 XCOHUCDYIFRNQZ-UHFFFAOYSA-N 476.258 6.926 0 40 JKAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(C(C)C)cc3)Oc3ccc(Cl)cc32)cc1 64986130 UWABYWDSZCHTRT-XMMPIXPASA-N 485.005 5.367 0 40 JKAB O=c1c2sccc2nc(SCc2ccc(Br)cc2)n1Cc1ccc2c(c1)OCO2 71327611 VKWLSHZZBPYFLL-UHFFFAOYSA-N 487.400 5.290 0 40 JKAB Fc1ccc(Cl)c([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)c1 72332640 TUVCAQYURZFPFX-IFMALSPDSA-N 457.730 6.484 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4ccc(Cl)cc4)[C@@]2(C)Oc2ccc(C)cc23)c(C)c1 100031382 RIQGKZQRCHFNPO-DXBVXKBHSA-N 492.044 6.065 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1Cc1ccccc1 101147935 AUSUEGIFSCMRMD-BHIFYINESA-N 453.325 5.040 0 40 JKAB CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@H](C)[C@H]4C[C@H]5CC[C@H]4C5)cc3n2)s1 102649202 FMEAUWKTIKVAJF-ORIJERBGSA-N 462.541 5.594 0 40 JKAB Cc1noc2c1[C@@H](c1cc(Br)ccc1F)C1=C(O)C[C@H](c3ccc(O)cc3)CC1=N2 102724759 FSJAWMBEAIXPMZ-LRTDBIEQSA-N 469.310 6.198 0 40 JKAB C1=N\c2ccccc2OCCOc2ccccc2/N=C/c2ccccc2NCCNc2ccccc2/1 104206037 CRPVRUGNILAJEC-NRYMNODQSA-N 476.580 6.483 0 40 JKAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc3c(Cl)cccc23)CC1 107999274 CCCBYKLKPAZJSA-UHFFFAOYSA-N 456.373 5.458 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(Cl)cccc3Cl)cc2)c1 110223487 BKCSLHXIKGSJPK-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)S2)cc1 110703163 IGUVYLQXEHRKEG-JCMHNJIXSA-N 451.979 6.338 0 40 JKAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]21 138907043 UCIIXGHGTDCYOT-ORPRQENYSA-N 477.775 5.401 0 40 JKAB CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@](C)(C(=O)O)C[C@@H](O)[C@]3(C)CC[C@]21C 169748429 RUJQEBHXYLCSKV-GSLWOZQLSA-N 470.694 6.413 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O)N1CCCC1 205875769 ZBTWOXQVBDOOIY-RGVLZGJSSA-N 491.396 5.231 0 40 JKAB COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O 214772525 KXBIFGXUKXEYOJ-LZYBPNLTSA-N 473.175 6.001 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 222400061 LLRUGDJYLAMRHC-JIQLLMHVSA-N 480.389 5.291 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 222706523 AXCCPRZKYYPEDZ-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)c(C)n(-c2cccc(Cl)c2)c1C 222907035 JHKTWNDJFBOHMF-DNQXCXABSA-N 453.055 6.079 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 223090650 MTQJPDRXPYUCKT-INIZCTEOSA-N 497.488 5.567 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)Nc1ccccc1Oc1ccccc1 223121580 YRFJSIZFGRPUID-MOHJPFBDSA-N 454.551 6.258 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)ccc2C)cc1 223437014 GUIQTMATYNKECY-NRFANRHFSA-N 450.604 5.521 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 223523937 MQLOMWHDTNDISU-QFIPXVFZSA-N 463.449 5.957 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 223683469 HMIUVQXGELVHRS-XMMPIXPASA-N 487.402 5.451 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 223739511 RDJBRUAKPJOYEY-FIPFOOKPSA-N 474.620 5.622 0 40 JKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 223749603 WBCOVPDWKZRUHX-UHFFFAOYSA-N 451.032 5.251 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223941106 MIIVYFJZWINLEK-OAQYLSRUSA-N 493.431 5.378 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1COc1ccc(C)cc1 224129407 WESLUEKUWQCYNL-UHFFFAOYSA-N 485.967 6.719 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1 224347100 ZCPSYZSGSUHQOH-JWQCQUIFSA-N 457.624 6.565 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 224354146 NIYNBAXQIANADW-NRFANRHFSA-N 463.405 5.238 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1 224422376 LBJBHESIKMOTQF-QHCPKHFHSA-N 477.476 6.167 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224426827 DQXFXLJYEKSRBL-HXUWFJFHSA-N 471.812 5.278 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1 224449605 FAYBIKDRFMSLEX-ULURBUQBSA-N 482.605 5.742 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 224478762 YFJUNDOXYOCYHU-OAQYLSRUSA-N 467.462 5.479 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1C 224490122 WBJMWWBTJWCPJG-HSZRJFAPSA-N 461.433 5.711 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2ccccn2)N1c1ccc(Br)cc1 224508357 WWMBCHNIKYITHN-XZOQPEGZSA-N 490.430 5.266 0 40 JKAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1CSc1ccc(Cl)cc1 224680213 CXTTYQXYBYKSGP-UHFFFAOYSA-N 488.052 7.550 0 40 JKAB COc1ccc(N(Cc2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)S(C)(=O)=O)cc1 224697840 RSZWWYKEDTWULL-UHFFFAOYSA-N 486.593 5.166 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224743437 UIWROLNETXDVKB-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)c1 224835994 KMYPDIAZXMUICL-RPWUZVMVSA-N 450.608 5.275 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 224875936 LBSMOZUAOMVTOP-JOCHJYFZSA-N 465.421 5.260 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 224977769 GXKKWIWFKWOLAZ-HHHXNRCGSA-N 493.022 5.721 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C1CCCC1 225025908 IOPCMNOTCBJGCJ-VXKWHMMOSA-N 456.036 6.394 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Br)c(C)c1 225078272 WUNMAKRLDWXNQN-WOJBJXKFSA-N 489.454 5.085 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1 225087928 OVFHMHXUPUTWDC-SANMLTNESA-N 450.623 5.410 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 225093089 MDVHDENYVZVOOQ-NDEPHWFRSA-N 462.678 6.307 0 40 JKAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)C)c(Cl)c1 225144418 LFSBVLNMAZVNLS-FGZHOGPDSA-N 468.026 5.328 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1cccc2ccccc12 225185994 NBPCVGNGIGODCK-MUUNZHRXSA-N 491.075 6.682 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 225191767 YUEBFMALNNIFHQ-QFIPXVFZSA-N 481.489 5.869 0 40 JKAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 225248229 LTGKPJXLYPNTCU-NDEPHWFRSA-N 472.604 5.457 0 40 JKAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c1C 225342291 SYBBVTNEWAQXQZ-JWQCQUIFSA-N 464.635 5.111 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1cc(C)cc(C)c1 225352353 JMXBPTPQJRECQG-AREMUKBSSA-N 450.623 5.111 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 225461532 PSVVGLSOAOMAOD-NDEPHWFRSA-N 491.075 6.056 0 40 JKAB O=C(COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1)N1CCCCC1 225556110 VLJNPTLJACDZTQ-UHFFFAOYSA-N 489.443 6.225 0 40 JKAB CCc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 225607019 GPRGAGRQYFSHPY-IBGZPJMESA-N 471.022 5.284 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1F 225691463 VECOSKYEPMQQDT-KAYWLYCHSA-N 499.615 5.321 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)ccc1OCC(C)C 225752400 GMUYPQORBZLKOH-UHFFFAOYSA-N 478.416 6.655 0 40 JKAB O=C(Nc1nnc(S(=O)(=O)Nc2cccc(Cl)c2Cl)s1)c1ccc(Cl)cc1Cl 225770895 JTECRFKUCYUOAX-UHFFFAOYSA-N 498.200 5.205 0 40 JKAB CC(C)Oc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225803840 DNTAMLBVXYQQFE-UHFFFAOYSA-N 489.018 5.353 0 40 JKAB COc1ccc(NC(=O)C(Cc2ccc(C)cc2)(c2ccccc2)c2ccccc2)cc1OC 225937521 GGEOQGRXABWTFC-UHFFFAOYSA-N 451.566 6.180 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCCC4)cc(N4CCCC4)n3)CCCC2)cc1 225976303 BIPKTEJWGSDUFZ-UHFFFAOYSA-N 482.673 5.005 0 40 JKAB O=C(c1cc(O)nc(-c2ccccc2)n1)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257211202 BXWWJEPLNVPFPJ-NRFANRHFSA-N 460.921 5.059 0 40 JKAB CC[C@@H](C(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1)c1ccccc1 257237946 HIYBEYMQIUOGDP-AREMUKBSSA-N 462.634 5.271 0 40 JKAB Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3cn(C)cn3)C2)ccc1Cl 257243923 IJDIYHIIXWBKFX-NDEPHWFRSA-N 495.067 5.092 0 40 JKAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3cnccc13)C2)C1(c2cccc(F)c2)CCOCC1 257283567 OYVRYFZTUWOZCL-UIOOFZCWSA-N 458.577 5.434 0 40 JKAB COc1ccccc1-c1ccccc1CN1CCC2(CC1)C[C@H](Cc1ccccc1)N(C)C2=O 257335668 YLIKTPXWSALXLC-VWLOTQADSA-N 454.614 5.418 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1C 408531238 MMQPJLFGHCCDPF-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)cc1C 408546875 HBIBNBBPWBJDCA-UHFFFAOYSA-N 450.894 5.288 0 40 JKAB COc1ccc(C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 408547746 MGKBECVYYIPLCQ-UHFFFAOYSA-N 458.967 5.327 0 40 JKAB CCc1s/c(=N\C(=O)c2cccc(Br)c2)n(CC)c1-c1ccc(Cl)c(Cl)c1 408560547 DEPWCPADMSLZKA-GFMRDNFCSA-N 484.246 6.609 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)O)n[nH]1 408631241 GTAYIZFGCBCICA-UNOMPAQXSA-N 459.955 5.216 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccc(NC(C)=O)c1 408637398 JUWXLASFUYVIGU-UHFFFAOYSA-N 497.930 5.326 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 408646502 OXXFMIKRCVNBDQ-SECBINFHSA-N 470.658 5.615 0 40 JKAB Cc1c(Cl)cccc1-n1nc(C(=O)Nc2ccc(Br)cc2)nc1-c1ccc(F)cc1 408693812 FDVNEEXZGNVRTI-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)cc2)c(C)c1 408695673 SWLWXDLLCTXEJJ-HXUWFJFHSA-N 452.576 5.127 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3C)nn2-c2ccc(Cl)cc2)cc1 408696436 BKBQGYBCTNPSRI-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)nn2-c2ccc(F)cc2)c1 408698501 QIPPIZXOZZTXBE-UHFFFAOYSA-N 491.522 6.089 0 40 JKAB Cc1cccc(Cl)c1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 408699316 WFCVRPGUUIGZTB-UHFFFAOYSA-N 485.744 6.050 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3CC)C(=O)[C@H]12 408720381 MKWLVKJTBORMMD-LCAOSWTRSA-N 489.615 6.355 0 40 JKAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)S2)cc1 408786198 GSNYEHITQYERPE-ZGOFBEGVSA-N 460.599 5.745 0 40 JKAB CCOC(=O)COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1 408805653 BLKXJNWFBAMONX-KQXXUEMGSA-N 479.622 5.683 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C1=O 408917589 XYKSCKLJZNLTPF-RQZCQDPDSA-N 484.332 5.311 0 40 JKAB O=C(CSCc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408920653 LXVYGXUCYMNPBS-UHFFFAOYSA-N 481.426 5.666 0 40 JKAB CCN1C(=O)/C(=C\c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)c2ccccc21 409111069 AMGAJPVUZXKABI-JLPGSUDCSA-N 484.393 7.088 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)c[nH]c12 409158742 LLFGWMNOZHMKOY-ZDLGFXPLSA-N 484.375 5.168 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409168594 MSBMYDXYNMWPSD-UHFFFAOYSA-N 493.460 6.346 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O)Nc1ccc(Br)c(Cl)c1 409210705 KSJWOOZMOPAISA-REZTVBANSA-N 490.766 5.259 0 40 JKAB Cn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)NCCc1ccccc1 409359311 IQOBLMBOXRRYTG-UHFFFAOYSA-N 481.474 5.006 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)cc3)C2=O)c(C)c1 409372563 FDZRLXZNKVCXNT-LICLKQGHSA-N 459.365 5.049 0 40 JKAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)c(C)c1 409373362 HWHHSNIXAIFNBI-BUVRLJJBSA-N 486.593 5.866 0 40 JKAB CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(Cc3cc(-c4ccccc4)no3)C[C@H]21 514289220 GFQDUHQNBCSKRF-VPUSJEBWSA-N 487.506 5.004 0 40 JKAB biogenic,in-vitro COc1ccc(Nc2cc(Nc3ccc(OC)cc3)n(C(=O)c3ccc(Cl)cc3Cl)n2)cc1 575443556 UTIDXSGIHNJKBV-UHFFFAOYSA-N 483.355 6.383 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1 585267600 PPMRZBVDBQUSJG-SSEXGKCCSA-N 489.587 6.003 0 40 JKAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCCn3nc(C)cc3C)c2)CC1 585272193 LVTLLXCZYCMDGO-LJAQVGFWSA-N 495.639 5.558 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2ccc(Cl)cc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582738 KKVDAGFNLAQDKV-VWLOTQADSA-N 499.095 6.241 0 40 JKAB O=C(N[C@H]1CCCN(c2ccccc2Cl)C1=O)c1ccc(OCc2cccc(F)c2)c(Cl)c1 1615055161 HJGLTDYVUXAOGH-NRFANRHFSA-N 487.358 5.637 0 40 JKAB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(OC)cc23)cc1 649500 DNRPASNDXOWJIM-UHFFFAOYSA-N 473.554 5.213 0 40 JKAB COc1ccc([C@H]2[C@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccccc2Cl)cc1OC 720332 DMHCTQBQZWUUFC-GOTSBHOMSA-N 458.341 5.855 0 40 JKAB Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1C 879065 PUPNVVZWSVYCRJ-UHFFFAOYSA-N 473.617 5.403 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)Nc2ccccc2)c1 891491 UUCXTEFNUKZRHU-UHFFFAOYSA-N 485.609 5.049 0 40 JKAB COc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC 895682 VMFCGLDFKFXSFP-UHFFFAOYSA-N 495.551 5.223 0 40 JKAB COc1cc(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)c(OC)cc1Cl 953838 XWZVFXGTYXQKMW-ZRDIBKRKSA-N 453.922 5.597 0 40 JKAB CC1(C)Cc2nc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c3cc2CO1 985735 POKUAZCLXVNNAD-UHFFFAOYSA-N 492.000 5.260 0 40 JKAB Cc1c(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(=O)n(-c2ccccc2)n1C 1018823 KINSUGAIGOVSJT-UHFFFAOYSA-N 496.592 5.537 0 40 JKAB Cc1[nH]c2ccc(-c3nnc(SCC(=O)N(C)c4nc(-c5ccccc5)cs4)o3)cc2c1C 1223287 JOYAZFQXYFZLTL-UHFFFAOYSA-N 475.599 5.713 0 40 JKAB O=C(Nc1ccccc1F)N(Cc1ccccc1Cl)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1336016 ZIMXXOHORGTILZ-UHFFFAOYSA-N 493.922 5.326 0 40 JKAB O=C(Nc1ccc(-c2nc(-c3ccccc3)n(Cc3ccc(F)cc3)n2)cc1)c1cccs1 1361649 IVSLTHDQXHKNMN-UHFFFAOYSA-N 454.530 6.113 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 1454448 DKXOEZQMHCOHHV-OAQYLSRUSA-N 495.398 5.434 0 40 JKAB CC(C)Oc1ccc([C@@H](CC(=O)NCC[C@H](c2ccccc2)c2ccco2)c2ccccc2)cc1 1757730 USGBCOPELOOHQT-WDYNHAJCSA-N 467.609 6.927 0 40 JKAB biogenic CCOC(=O)c1c(NC(=O)COc2c(C)cc(Br)cc2C)sc2c1CCCC2 1930369 MCZGRMUNGDCGSG-UHFFFAOYSA-N 466.397 5.200 0 40 JKAB C[C@]1(c2ccccc2)N(N(c2ccccc2)c2ccccc2)C(=O)C1(c1ccccc1)c1ccccc1 2077818 DBFZLWGQHMBUFH-MGBGTMOVSA-N 480.611 7.484 0 40 JKAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1ccc(Br)cc1F 2095955 USKGIFPBDFAWDO-UHFFFAOYSA-N 468.278 5.379 0 40 JKAB biogenic Cc1sc2nc(SCc3cccc4ccccc34)n(-c3ccc(Cl)cc3)c(=O)c2c1C 2143159 XLUDEHOEDUNJPF-UHFFFAOYSA-N 463.027 7.163 0 40 JKAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1 2149343 QDXBALMFVQFFLF-LITSAYRRSA-N 463.581 5.176 0 40 JKAB biogenic COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2cccc3ccccc23)cc1 2200897 YOGZGUYMSCUEIL-UHFFFAOYSA-N 486.622 5.812 0 40 JKAB O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1)c1ccc(F)cc1 2208731 ZCQQWICDLDAVMI-UHFFFAOYSA-N 458.345 6.355 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1 2217437 PLQRHXLHBQJNCA-UHFFFAOYSA-N 499.423 6.371 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 2229467 UBTPSYBEXJFBRA-UHFFFAOYSA-N 472.353 5.937 0 40 JKAB Cc1ccc(-n2c(N)c(C(=O)Nc3cccc4ccccc34)c3nc4ccccc4nc32)cc1C 2291446 UEDGKXSQWLPVNA-UHFFFAOYSA-N 457.537 6.178 0 40 JKAB CC1(C)Cc2c(sc3nc(SCc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)CO1 2346387 SAQIVBYRKSBTIY-UHFFFAOYSA-N 452.576 5.730 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Br)c1)N(c1nc(C)cs1)C3=O 2433314 GHSUNEGFQHUJFX-GOSISDBHSA-N 467.344 5.379 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N(C)C3CCCCC3)c2c1C 2627031 FGAJSRXVOZGANM-UHFFFAOYSA-N 455.649 6.238 0 40 JKAB O=C(Nc1ccc(Br)cc1F)c1oc2ccccc2c1CSCc1ccccc1 2647416 QKBOORAAZTXICD-UHFFFAOYSA-N 470.363 7.020 0 40 JKAB CCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)c1cccc2ccccc12 2652465 DOSZOFCKEYYPOZ-UHFFFAOYSA-N 465.582 5.628 0 40 JKAB CCOC(=O)c1ccc(NC(=S)N2CCS[C@H]2c2ccc(Br)s2)cc1 2728388 WYUHNZQKNCEZIY-HNNXBMFYSA-N 457.440 5.132 0 40 JKAB O=C1CS[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1cccc(C(F)(F)F)c1 3052581 LIDQYTNQQSIOFV-QHCPKHFHSA-N 488.918 5.838 0 40 JKAB CC(=O)Oc1c(Br)cc(Cl)cc1C(=O)Nc1ccc(C)c(Br)c1 3148978 UQWGRPQLACWFIO-UHFFFAOYSA-N 461.537 5.351 0 40 JKAB CCN(C(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1)c1cccc2ccccc12 3217429 JROLTICUTHGAAI-FQEVSTJZSA-N 470.594 5.646 0 40 JKAB CC(C)(CNC(=S)Nc1ccc(Cl)c(F)c1)CNC(=S)Nc1ccc(Cl)c(F)c1 3253365 OELFMCJYCJBEQN-UHFFFAOYSA-N 477.433 5.571 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nc2ccccc2c1=O 3276323 NYNYCYLDGBXWFB-UHFFFAOYSA-N 498.958 5.775 0 40 JKAB Brc1ccc(CSc2nnc(Cc3cccs3)n2CCc2ccccc2)cc1 3294390 LHQSTYGEHHKVBF-UHFFFAOYSA-N 470.461 6.228 0 40 JKAB COc1ccccc1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1 3664532 QTQGIFISEZHFIU-UHFFFAOYSA-N 485.428 6.612 0 40 JKAB O=C1c2ccccc2N[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1Cc1ccccc1 3672004 WSYFMRHZUGLLKZ-LJAQVGFWSA-N 479.967 5.808 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1C 4122512 YTHVGGIFUORLLO-UHFFFAOYSA-N 487.368 5.640 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)c1 4122981 YAFAAKFFQBQMLJ-UHFFFAOYSA-N 480.387 6.001 0 40 JKAB C[C@H]1S[C@@H](c2ccc(Cl)cc2)N2C(=O)[C@@H](C)S[C@@H](c3ccc(Cl)cc3)N2C1=O 5663027 WOHIDDDPTUIVHH-ZDEMKHDWSA-N 453.416 5.534 0 40 JKAB CC(C)(C)[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(Cl)cc4)c4ccccc43)c2C1 6023365 MESNXVPLMCCLCN-INIZCTEOSA-N 468.018 7.191 0 40 JKAB CCOc1ccc(NCc2nnc(S[C@H](C)C(=O)Nc3ccccc3)n2-c2ccc(C)cc2)cc1 6090014 VHIYJTZMQVBNHC-HXUWFJFHSA-N 487.629 5.706 0 40 JKAB CCOc1ccc2nc(SCC(=O)N(Cc3ccc(OC)cc3)c3ccc(F)cc3)c(C)cc2c1 6134234 QJNBHHFGXRAQEF-UHFFFAOYSA-N 490.600 6.415 0 40 JKAB CCc1ccccc1NC(=S)N(CCN(CC)CC)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6135467 YEDZVOYURFFYEL-UHFFFAOYSA-N 464.679 5.248 0 40 JKAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4cccc(C)c4)c(N)c23)cc1 6442320 QFXPNTCDVTYLRU-UHFFFAOYSA-N 465.578 6.782 0 40 JKAB COc1cccc(-n2c(/C=C3\C(=O)N(Cc4ccccc4)c4ccccc43)nc3ccccc3c2=O)c1 8431705 MBFXUEYFGQBYKR-XHPQRKPJSA-N 485.543 5.482 0 40 JKAB Cc1cc(C)c2c(N)c(-c3nnc(SCc4ccc(F)cc4)n3-c3ccccc3)sc2n1 8450690 RIQMWXWWKOEOQX-UHFFFAOYSA-N 461.591 6.174 0 40 JKAB C[C@@H](NC(=O)c1sc2nc(C34CC5CC(CC(C5)C3)C4)ccc2c1N)C12CC3CC(CC(C3)C1)C2 8450981 HMRTYPNYKWLPPM-QJKUZNOHSA-N 489.729 6.681 0 40 JKAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc23)cc1C 8595376 YIOWYWBCNLUSTO-GDLZYMKVSA-N 499.636 5.345 0 40 JKAB aggregator COc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)cc1 8752720 OFSPTAKSFZKMGB-NRFANRHFSA-N 455.558 5.261 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 8753354 FUYLMZWGNYVWJT-JOCHJYFZSA-N 455.558 5.030 0 40 JKAB CCc1ccc([C@H](CC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(Br)c2)cc1 8782959 KGKUHPYOGFLCLG-VWLOTQADSA-N 464.447 7.735 0 40 JKAB Cc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3n2)cc1 8832165 CDKOHXVNXOZDOQ-UHFFFAOYSA-N 454.574 6.103 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1Br 8832264 JPEVNWBABWIJIS-WEVVVXLNSA-N 451.147 6.976 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(Br)cc3)cs2)cc1 8852892 AWKHIQPWOJJRCT-UHFFFAOYSA-N 476.421 5.126 0 40 JKAB O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1ccccc1C(=O)Nc1ccccc1 8883101 WKZGCHVBBLGSQH-UHFFFAOYSA-N 478.719 5.090 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc2oc(-c3cccnc3)nc2c1 8899951 TZLDJNBWJIPSRS-VMPITWQZSA-N 476.319 7.109 0 40 JKAB O=C(CCN1CCCCC1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 8919205 YPCAQXOUDGNQPD-UHFFFAOYSA-N 476.440 5.066 0 40 JKAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)(C)C)cc2)C1=O)c1ccc(-c2ccccc2)cc1 8980468 WLPUZCLJRNMFGY-PRAQEBQASA-N 483.612 5.296 0 40 JKAB CCC(=O)N(CC[C@@]1(c2ccccc2OC)CCO[C@H](C(C)C)C1)Cc1ccc(OC(C)C)cc1 9033837 YXXOGRSJPNKHOX-MFMCTBQISA-N 481.677 6.384 0 40 JKAB biogenic COc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OCC(=O)Nc2ccc(F)cc2)cc1 9042379 MHUYKWSLXRKGOV-UHFFFAOYSA-N 453.853 5.279 0 40 JKAB Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 9042803 ZWULDDKRWAEOCZ-AOYPEHQESA-N 475.430 7.297 0 40 JKAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(N3CCCCC3)n2C[C@@H]2CCCO2)c2ccccc2)cc1 9058082 CMFVLHNJHICERB-ZEQRLZLVSA-N 491.661 5.228 0 40 JKAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)cc3N2)c1 9059470 BJTPZDOBJRJSOX-SJLPKXTDSA-N 452.383 5.083 0 40 JKAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(CC)ccc4o3)c2)c1 9064920 RUNGUWNSCTWJKR-UHFFFAOYSA-N 461.543 5.288 0 40 JKAB CC(=O)N1CCC(C(=O)N(c2nc3ccccc3s2)c2cc(C(F)(F)F)ccc2Cl)CC1 9245853 IQWZUBCHOCQLRN-UHFFFAOYSA-N 481.927 5.892 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)nc2-c2ccc(C)cc2)cc1 9283293 JHVGPAGHBRTVJZ-UHFFFAOYSA-N 454.599 6.170 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(COc5ccc(C)cc5)nc4c32)cc1 9303406 SHZXBYAHBLHDHK-DEOSSOPVSA-N 466.497 5.012 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N[C@H](C)c2cccc3ccccc23)o1 9337553 RUOJCGHNPRDXFN-CVEARBPZSA-N 451.523 5.471 0 40 JKAB COc1ccc(C(=O)NCc2nnc(SCc3cccc(F)c3)n2-c2cc(C)ccc2C)cc1 9390733 XKAQKLMUHRFQBG-UHFFFAOYSA-N 476.577 5.254 0 40 JKAB CC[C@@H]1CCCCN1C(=O)CSc1cn(Cc2ccc(Br)cc2)c2ccccc12 9391706 AYGCVKYBPZZRDP-HXUWFJFHSA-N 471.464 6.335 0 40 JKAB Cc1cc(-c2nc3cccnc3s2)ccc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 9403970 KDDMBIQQBJRAIR-UHFFFAOYSA-N 483.924 6.140 0 40 JKAB Nc1nnc(SCC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@H]3[C@H]2c2cccs2)s1 9464388 DUIGSUYGHODUNI-JTOMGZGXSA-N 473.674 5.159 0 40 JKAB COc1cccc(C2=NN3[C@H](C2)c2cc(C)ccc2OC32CCN(Cc3ccccc3)CC2)c1 9498805 PXCQRVNRJXGYLM-HHHXNRCGSA-N 453.586 5.539 0 40 JKAB Cc1cc(S(=O)(=O)[C@@H](CNC(=O)c2ccccc2C(F)(F)F)c2cccs2)ccc1F 9569341 WLWLOYQGYNQCGM-IBGZPJMESA-N 471.497 5.159 0 40 JKAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cn(Cc2ccccc2)nc1-c1cccnc1 9671375 CDZKDEZPNHUYLT-UHFFFAOYSA-N 452.514 5.287 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(O)c(OCC)c2)cc1 9679591 DEVFDDIWKRNTOL-DEOSSOPVSA-N 489.553 5.169 0 40 JKAB O=C(N[C@H](CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccccc1)c1ccccc1Cl 9764422 SGUADKNPGNIMGF-RUZDIDTESA-N 490.003 5.079 0 40 JKAB CCOc1cc(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)ccc1OCC(=O)N1CCCCC1 9867864 LGPBGSRJFRTGIZ-RUZDIDTESA-N 470.997 5.011 0 40 JKAB S=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 9876771 NAPIKFVEQRVIOH-UHFFFAOYSA-N 458.414 6.305 0 40 JKAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N3CCCSc4ccccc43)nc2n1 9882152 RSLIHFUQYAGNLD-UHFFFAOYSA-N 461.616 5.176 0 40 JKAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ccccc2Br)s1 9983490 XFRCAFGTHMOGSK-UHFFFAOYSA-N 465.398 5.174 0 40 JKAB COc1ccc(-c2noc(CN(C(=O)Nc3ccc(F)cc3)C3CCCCC3)n2)cc1OC 10034814 GWBMMXVQQQFNRI-UHFFFAOYSA-N 454.502 5.260 0 40 JKAB COc1cccc(NC(=O)CNc2nc(Nc3ccc(C)cc3C)nc(Nc3ccc(C)cc3C)n2)c1 10059932 VTUHSGBFZGMIFQ-UHFFFAOYSA-N 497.603 5.652 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)cc2C)cc1 10112032 QQONAGHOLDYYBN-HXUWFJFHSA-N 464.631 5.893 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2N1S(=O)(=O)c1ccccc1 10326294 XZQSPFDXTBMLKF-FQEVSTJZSA-N 484.577 5.871 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc3ccc(OCC)cc3[nH]2)sc2c1CC[C@H](C)C2 12530048 CGNHRYGJDDIOMC-UONOGXRCSA-N 487.647 5.444 0 40 JKAB CCOc1ccccc1N1CCN(C(=O)[C@@H](Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)CC1 12546805 CVCKYMGXZYVGRB-QFIPXVFZSA-N 483.962 5.543 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(C(=O)N(C)Cc2ccc3ccccc3c2)cc1OC 12594337 CPIGWIYHUMEAIN-UHFFFAOYSA-N 484.552 5.147 0 40 JKAB CCOc1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2Cc2ccccc2OC)cc1 12622832 FXUJMZNDYSIPEM-FVDSYPCUSA-N 485.436 7.211 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)o1 12772954 IXEOPKZWEDTBBZ-WMLDXEAASA-N 498.561 5.473 0 40 JKAB CCn1c(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)nnc1-c1ccccc1OC 12774628 PSGBJPVYJHYIJB-JOCHJYFZSA-N 486.597 5.233 0 40 JKAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCC[C@H]1c1ccccc1 12845109 SMXJIABBRQTHRS-UWJYYQICSA-N 475.639 5.637 0 40 JKAB CCOc1ccc(N2C(=O)N3C[C@@H](c4ccc(CC)cc4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 12880678 DBYRQRVFLGOFMK-NGQVCNFZSA-N 479.580 5.959 0 40 JKAB biogenic Cc1noc2nc(-c3cccs3)cc(C(=O)OCC(=O)Nc3nc(-c4ccc(F)cc4)cs3)c12 12924998 MSHMVBLZEUBBLZ-UHFFFAOYSA-N 494.529 5.318 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)N3CCN(c4ccccc4)CC3)c12 13042085 LBZHOQJNHVSAAV-UHFFFAOYSA-N 479.609 5.420 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Oc2cccc(Cl)c2)cc1OC 13058056 YRDCFPXDEUGXSN-WYMLVPIESA-N 460.917 5.829 0 40 JKAB Cc1csc(N(C(=O)c2cc(S(=O)(=O)N(C)C(C)C)ccc2Cl)c2ccccc2)n1 13098837 JMFBDTOEPZDIDD-UHFFFAOYSA-N 464.012 5.112 0 40 JKAB C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 13129255 OBFKUVYKKNEJCZ-UGLFBHLWSA-N 466.625 5.994 0 40 JKAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCc3ccccc32)c1)C12CC3CC(CC(C3)C1)C2 13131623 PVPNBBPGIZWPKW-IISQUSHKSA-N 492.685 5.377 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)c2)cc1 13133930 YNZLQWOLHVMAAJ-UHFFFAOYSA-N 467.547 5.311 0 40 JKAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3csc(-c4ccccc4)n3)c2)cc1 13134118 RWVNYIARQWNUFN-UHFFFAOYSA-N 494.594 5.001 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)ccc2OC)cc1 13164713 DUWLKKCGQMHLCR-UHFFFAOYSA-N 456.498 5.777 0 40 JKAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13498250 PKQFPXBKWQXKRG-SANMLTNESA-N 462.615 5.441 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499460 VBPWSCUBQQLCEL-MHZLTWQESA-N 484.648 5.790 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500158 RCXSBCLUPFMTKG-SANMLTNESA-N 476.669 6.004 0 40 JKAB CCN(c1ccc2sc(C(=O)N3CCCC3)cc2c1)S(=O)(=O)c1ccc(Br)cc1 13584601 BEVVTVCGQSNOGG-UHFFFAOYSA-N 493.448 5.115 0 40 JKAB O=c1oc2c(Cl)cc(Cl)cc2cc1-c1nc(-c2ccc(Oc3ccccc3)cc2)cs1 13633649 CIVBCQVHOPYCOI-UHFFFAOYSA-N 466.345 7.683 0 40 JKAB COCc1nn2c3c(cnc2c1-c1ccc(Br)cc1)C(=O)C[C@@H](c1cccs1)C3 13638411 UEKZDYPPPSCXGF-AWEZNQCLSA-N 468.376 5.279 0 40 JKAB C/C(Cl)=C\CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1 13749306 KOKCWHDYUWSZKW-FMIVXFBMSA-N 468.747 5.225 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1cccc(OCc2ccccc2)c1 14274266 FYKMRLUOHHWIHR-UHFFFAOYSA-N 497.551 6.340 0 40 JKAB CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 14905955 KETGSOKCCPXZQP-UHFFFAOYSA-N 455.407 5.156 0 40 JKAB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(CSc4nc5ccccc5s4)nc32)cc1 15842262 LMWXQFVTIJPTJG-UHFFFAOYSA-N 472.599 5.596 0 40 JKAB Cc1cc(Br)cc(Br)c1NC(=O)Nc1ccc(Cl)c(Cl)c1 16269472 RVWZWPMOGOCEKY-UHFFFAOYSA-N 452.961 6.471 0 40 JKAB CC[C@H](Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1)C(=O)OC 16758049 KUJRNQHSLRKJDU-FQEVSTJZSA-N 451.979 6.093 0 40 JKAB COc1ccccc1C(=O)Oc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=C1\SC(=S)N=C1O 17248839 WPTLBGXXIFTROC-LDTKGLONSA-N 494.594 5.246 0 40 JKAB Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4CC[C@@H](c5ccccc5)C[C@@H]4C3=O)c2)cc1C 17988802 KAEGWTLQBQGRIQ-NYMACZPPSA-N 453.538 5.596 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccccc2)cc1 19810084 IWVDQHJSJMQSKH-UHFFFAOYSA-N 484.503 5.693 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)c(Cl)c2)cc1 19931655 MCLCHQLMXKHRNL-UHFFFAOYSA-N 483.033 5.544 0 40 JKAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 20239959 IGNBPOXKNRZCQJ-UHFFFAOYSA-N 490.647 6.973 0 40 JKAB Cc1c(C(=O)OC(C)C)sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1C(N)=O 20295096 CDPZNTOMXCUXGC-UHFFFAOYSA-N 473.554 5.188 0 40 JKAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(NCc3ccc(F)cc3)c2c1 20382514 NDHQXQUTOMSPNL-UHFFFAOYSA-N 466.534 5.226 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 20485052 SWTJCMCXLKWAIK-KRWDZBQOSA-N 472.994 5.339 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 20493077 KYCHAWUWRMTEIK-FQEVSTJZSA-N 471.022 5.338 0 40 JKAB CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1 20529071 IMXDHCPBABNWED-UHFFFAOYSA-N 458.002 5.074 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(OC)c(Br)c4)cc3n2)cc1Cl 20610745 YRGXABKARDVVFS-UHFFFAOYSA-N 487.741 5.106 0 40 JKAB COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(=O)c1sc2ccccc2c1Cl 20611383 OYXCWYVDAXZRGH-UHFFFAOYSA-N 470.337 6.672 0 40 JKAB COc1cc(C(=O)COC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)ccc1OC(F)F 21762639 YUKITLWAUFSURG-UHFFFAOYSA-N 497.903 5.334 0 40 JKAB CCn1cc(C(=O)Nc2ccccc2Sc2ccccc2)c(=O)c2cc(C(F)(F)F)ccc21 22236958 NSMKDVVNCYIRSB-UHFFFAOYSA-N 468.500 6.444 0 40 JKAB CCCCc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)c(C)c2)cc1 22268625 DCGZSUPKWXQLRY-SANMLTNESA-N 494.657 5.265 0 40 JKAB CC[C@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC)cc1 22371480 YFXXHEFTIICGHZ-DEOSSOPVSA-N 487.021 5.120 0 40 JKAB CCOc1ccccc1-c1noc(CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)n1 23127076 SEYWTWDSVZGPBS-UHFFFAOYSA-N 476.583 5.403 0 40 JKAB O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24001991 FDFFNAWVLWSOQQ-UHFFFAOYSA-N 497.908 5.326 0 40 JKAB Cc1ccc2c(Cl)cc(Cl)c(OC(=O)CCCn3cnc4c(C)cccc4c3=O)c2n1 24689663 JKZHPWZSVWLXJZ-UHFFFAOYSA-N 456.329 5.254 0 40 JKAB COc1ccccc1-c1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 27332897 IQIARLSRIXQHRY-PMERELPUSA-N 488.543 6.318 0 40 JKAB Cc1cccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)c1 28209067 ZMEKFMFWYMGFAE-UHFFFAOYSA-N 454.548 5.426 0 40 JKAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 30754065 HAYSUSLHMGEOIA-AREMUKBSSA-N 452.554 5.608 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1Cl 32127296 SJVOGUPYRROZLK-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)c(Cl)c1 32127706 MHKICXRMOYSAHG-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB CCOP(=O)(OCC)[C@H](NC(=O)/C=C/c1ccccc1)c1nnc(Nc2ccccc2)s1 32624707 NWNPGPAKBLVEEM-APHAIJBRSA-N 472.507 5.376 0 40 JKAB CCOc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)c(C)o1 32984711 JVKCXWNTGUDLIU-UHFFFAOYSA-N 499.592 6.049 0 40 JKAB Cc1ccc(-c2csc(SCc3noc(CCC(=O)Nc4ccc(F)cc4F)n3)n2)cc1 33270887 TXPWWTUFSSBYPV-UHFFFAOYSA-N 472.542 5.643 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 33400930 LAIYSXQAEXQWBE-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3Cl)C2=O)cc1Cl 33468208 WGVWRKFNCHGIAK-OMCISZLKSA-N 471.749 5.330 0 40 JKAB CN(C)c1ccc([C@@H]2[C@@H](c3ccccc3)N[C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 35188545 IUYBJZJUPWWGKT-YAFWASLJSA-N 492.666 7.889 0 40 JKAB O=C1N/C(=N\c2cc(C(F)(F)F)ccc2Cl)S/C1=C/c1cccc(Br)c1 35647527 YIHAZDYHELNUGF-VGOFMYFVSA-N 461.690 6.013 0 40 JKAB CCCC(=O)OCc1ccc(OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1 40897272 GDELUZOQMHQHNF-PFLGVXPYSA-N 476.657 7.967 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)cc1 44946236 YXPQDNXLHJVODA-QGZVFWFLSA-N 491.440 5.759 0 40 JKAB CCOc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)CC4CCCCC4)cc3)cn2)cc1 49421943 HZMGBURKNKEWKN-UHFFFAOYSA-N 460.578 5.491 0 40 JKAB Clc1ccc(CN2CCN(c3nc(-c4ccccc4)nc4c3oc3ccccc34)CC2)c(Cl)c1 57099768 MUQMGNIFYWQUDK-UHFFFAOYSA-N 489.406 6.672 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3cccc(C(C)C)c3)nc3ccsc3c2=O)ccc1F 57489490 LZZXDHVMSOQZNX-UHFFFAOYSA-N 467.591 5.749 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(c2ccc3[nH]ccc3c2)[C@H](C)CC(C)C)ccc1OC 62595299 DRENMVMXMAMHQY-LJQANCHMSA-N 485.650 5.288 0 40 JKAB COC(=O)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccc(C)cn2)cc1 67294819 GLPKSRJMYRQTIS-VYIQYICTSA-N 492.329 5.170 0 40 JKAB COc1ccccc1Cn1c(SCC(=O)Nc2cccc(C(C)C)c2)nc2ccsc2c1=O 67689832 VEVDJHPFCGJHSE-UHFFFAOYSA-N 479.627 5.369 0 40 JKAB CCCC(=O)N1C[C@H](C)CC[C@]12O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 70691850 FIZHQYRFEXOULK-WZIPYKPQSA-N 483.737 6.326 0 40 JKAB biogenic Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)NCc4ccccc4Cl)CC3)n2)cc1 71326332 JTIVUQZFUAJCKA-UHFFFAOYSA-N 487.991 5.293 0 40 JKAB COc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccccc5c4[C@@H]4CCCCCCCCC[C@@H]4[C@@H]3C2=O)cc1 102959138 NXBKXOJXZYWTER-SEEQBUNISA-N 470.613 6.688 0 40 JKAB O=C1S/C(=C\c2cc(Br)ccc2OCc2ccccc2F)C(=O)N1Cc1ccccc1 106680845 VAJWQYCVQHENKW-XKZIYDEJSA-N 498.373 6.404 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(OC(C)=O)[C@@H](C)OC(C)=O)C1 118913967 NNYJGPIGVZVGNC-UMNCYPSXSA-N 462.627 5.214 0 40 JKAB biogenic,in-vitro C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)c1ccccc1 118916190 WXPROVOMHYNFTO-KGDZXPHJSA-N 498.663 7.400 0 40 JKAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222572568 DYSOUJCXEVLMFG-LJAQVGFWSA-N 486.656 5.403 0 40 JKAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1c(F)cccc1Cl 222734575 OQTRINHEJXQWGI-GFCCVEGCSA-N 477.816 5.182 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 222754837 YLWPOOJEIUDEJU-HSZRJFAPSA-N 495.516 6.175 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 222983963 WGPWNAIUVRFROU-ZDUSSCGKSA-N 473.803 5.660 0 40 JKAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccc2c(c1)CCCC2 223044003 ZZGKTYXLYDCDQB-SANMLTNESA-N 462.615 5.272 0 40 JKAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223241131 BJCYADAYLONDLE-FCHUYYIVSA-N 473.067 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 223296885 MKXXDTHTBAHIHP-RPLLCQBOSA-N 472.629 5.237 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 223305895 MUEANASTQBVXOE-AREMUKBSSA-N 493.047 5.420 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223328486 SVXVVDUNWZMTQQ-KRWDZBQOSA-N 478.203 5.232 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(C)cc1 223364040 YFBSOAHVABLMNW-RUZDIDTESA-N 481.061 5.517 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1Cc1ccccc1 223398169 SFUPJBAAHVICIR-VSGBNLITSA-N 460.606 6.198 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223408532 MLRRQHVIYLEHSU-KRWDZBQOSA-N 499.866 6.139 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1 223416243 HWGVQXZYUNCVBP-HVNZXBJASA-N 498.711 6.606 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 223481782 BSZOBIUNGFBTTA-NDEPHWFRSA-N 488.647 5.832 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 223604474 XWSVRCXFXZSVDO-HXUWFJFHSA-N 465.059 5.485 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 223634962 UJIATWYVHGBPSR-RUZDIDTESA-N 499.438 5.457 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C(=O)OC)cc1 223840561 MICCNXKBCRHOIL-FTJBHMTQSA-N 498.608 5.235 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 223979883 JHXTYSDZWGKUNW-MHZLTWQESA-N 490.669 5.095 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1C 224281866 CSFXESSVFNHWJB-JWQCQUIFSA-N 494.447 7.442 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C(=O)N1CCC(C)CC1 224326235 YXELRZXSCCVPAV-UHFFFAOYSA-N 495.670 5.067 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1Cc1cccnc1 224359027 JLBMCAZKUWGUET-VSGBNLITSA-N 481.669 6.244 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224389757 VUXVXRMPQWTVHF-HHHXNRCGSA-N 491.075 6.054 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 224411592 BJLDNSLHHJQEOS-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 224423445 AJPUAMHKNVFSDC-RUZDIDTESA-N 499.001 5.716 0 40 JKAB CCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1COc1ccc(-c2ccccc2)cc1 224559771 AKGLELPHDPROTD-UHFFFAOYSA-N 465.593 7.509 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccc(CN4CCCCC4)c3)c2C)cc1 224668381 WSGXJHJJMAZEHR-UHFFFAOYSA-N 491.657 5.020 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 224771598 RQGGMMDOSJMKGO-QHCPKHFHSA-N 479.061 5.931 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 224875568 WSJLHYHKMSZHDH-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)cc1 224877536 JZGBDZNYRJNNSJ-DHIUTWEWSA-N 464.953 5.548 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C2CCCCC2)c1 224885088 VZXOWPTWGIHRQN-XZOQPEGZSA-N 453.011 5.924 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C)c(Cl)c3)o2)ccc1F 224913399 MZRPYKHHUFRUKV-LOSJGSFVSA-N 477.992 6.928 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224942326 LOBBWAORIHSCOZ-UHFFFAOYSA-N 467.750 6.985 0 40 JKAB Cc1cccc(CSCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 225002072 ACXJMCBVNWDPRV-JOCHJYFZSA-N 452.664 5.137 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 225024578 HSVKMIKIIOEIOS-AREMUKBSSA-N 450.623 5.410 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 225094230 GDIJKCLRDKBEHB-JOCHJYFZSA-N 497.433 5.315 0 40 JKAB COc1ccccc1[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 225138335 UEYXQNATHPLBTR-KRWDZBQOSA-N 472.994 5.257 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1OC 225176825 AUIBMMWIHAFODL-NHCUHLMSSA-N 473.023 5.331 0 40 JKAB O=C(O)C[C@@H](NC(=S)Nc1cccnc1Sc1ccc(Cl)cc1)c1cccc(Cl)c1 225223122 WHQRWPFZFWJIFR-GOSISDBHSA-N 478.426 6.042 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(F)cc1 225246279 FPYHDDWYZMJROI-QHCPKHFHSA-N 495.422 5.768 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 225336581 ZMLGPZQYAFVZSU-GDLZYMKVSA-N 470.657 5.711 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2ccco2)N1c1ccc(OC2CCCC2)cc1 225366590 UQYRJCXAAORWCZ-RRPNLBNLSA-N 484.625 6.023 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225377473 STOXDXDQGGCQQZ-DLBZAZTESA-N 497.488 5.567 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2C)c1 225831786 GPTUHAIMSOCNHC-UHFFFAOYSA-N 478.599 5.183 0 40 JKAB Cc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981258 KTLSCDCSEZZCIT-QGZVFWFLSA-N 458.075 5.473 0 40 JKAB FC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225986662 ZROYJTGBVBYGIQ-UHFFFAOYSA-N 498.018 5.938 0 40 JKAB O=C(c1ccc(-c2ccc(Br)cc2Br)o1)n1cc(CO)c2ccccc21 226765195 PUOMGXAPOYMBBU-UHFFFAOYSA-N 475.136 5.607 0 40 JKAB O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257217012 CXCJZIHLDYDSNY-OAQYLSRUSA-N 451.885 5.690 0 40 JKAB Cc1nc2ccccc2n1CCCC(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257308664 TXPPNPWPZDBTDA-XMMPIXPASA-N 495.549 6.288 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(I)cc2)ccc1OCc1ccc(C)cc1 408555388 XGEGVQPMYNZYPQ-UHFFFAOYSA-N 487.337 5.830 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408596249 RVUOWCQRBADSDS-OAQYLSRUSA-N 491.440 5.393 0 40 JKAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cccc(Cl)c2Cl)C(=O)O)n[nH]1 408632456 QFGKMLGDTRIUHQ-AUWJEWJLSA-N 456.738 5.658 0 40 JKAB CCOc1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1Br 408634810 UZHSIMRIYNJODX-YBEGLDIGSA-N 480.771 5.504 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1cccc(Cl)c1 408671686 TXRAEXSGRIDHQN-UHFFFAOYSA-N 451.309 6.004 0 40 JKAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)(C)C)cc2)c1 408679753 KUWFYZFESKTFMI-UHFFFAOYSA-N 466.603 5.419 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3Cl)nc2-c2cccc(Cl)c2)cc1 408695350 QBHISTRWXJEFAL-UHFFFAOYSA-N 473.747 6.155 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(C)c(Cl)c3)n2)cc1C 408696325 ZSZWDVNLRMENPE-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3cccc(Cl)c3C)nn2-c2ccc(C)c(Cl)c2)cc1 408697792 JNPBGNVZTOTRIS-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc(C)c1Cl 408703452 RWFOORKLPADINE-QGZVFWFLSA-N 458.967 5.164 0 40 JKAB CC(C)Oc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408705182 ZJXCRDYVXCIBFV-SANMLTNESA-N 481.017 6.154 0 40 JKAB O=C1N[C](Nc2ccccc2F)S/C1=C\c1ccc(OCc2ccc(Br)cc2)cc1 408805538 GKVNXAUXNIOGFM-UHFFFAOYSA-N 484.370 5.930 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(c4ccccc4)C3=O)cc2Cl)cc1 408903573 ZWWFJNOUXJMBGZ-HYARGMPZSA-N 478.957 5.907 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)NC(SCc2c(C)cc(C)cc2C)=N1 408992532 TXHWYLNFXCRYBA-SANMLTNESA-N 455.627 6.458 0 40 JKAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2ccccc2c1 409026708 VTSJQKQSUOYLBE-UHFFFAOYSA-N 485.392 5.981 0 40 JKAB C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409029046 UPKVCVGJZWWBEK-INIZCTEOSA-N 493.412 5.257 0 40 JKAB COc1ccc(NCc2cc(I)c(OCc3ccc(F)cc3)c(OC)c2)cc1 409110838 ALNJXYKAXUTWTG-UHFFFAOYSA-N 493.316 5.639 0 40 JKAB COc1cc(CNc2ccccc2)cc(I)c1OCc1ccc(C)cc1 409111048 AUHGKYRVOVNNHJ-UHFFFAOYSA-N 459.327 5.799 0 40 JKAB CCOc1cc(CNc2ccccc2)cc(I)c1OCc1cccc(F)c1 409115577 JXGXJMCWOUVWPA-UHFFFAOYSA-N 477.317 6.020 0 40 JKAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc2ccccc2c1 409228652 CCXUEZKWSBWZNZ-WGOQTCKBSA-N 478.548 5.829 0 40 JKAB COc1ccc(-c2nnc(C(c3ccccc3)c3ccccc3)n2-c2ccc(Br)cc2)cc1 409285862 UVGKDPJRBXQHFI-UHFFFAOYSA-N 496.408 6.886 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1Br 409349705 VVVQDKGADSJVBG-YVLHZVERSA-N 497.208 5.847 0 40 JKAB Cc1cc(C)c(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)c(C)c1 409361924 QLUPQARPNCSIOB-UHFFFAOYSA-N 495.501 6.211 0 40 JKAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc1-c1ccccc1 526052374 FVCNUFPFTFDYFI-SFHVURJKSA-N 454.617 5.539 0 40 JKAB COc1ccccc1Nc1cc(Nc2ccccc2OC)n(C(=O)c2ccc(Cl)cc2Cl)n1 575443025 NNKSTAFZGGEJSM-UHFFFAOYSA-N 483.355 6.383 0 40 JKAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3cccc(OCCCn4ccnc4C)c3)CC2)c1 585272133 FYOITHXDIAZVOI-MUUNZHRXSA-N 498.067 5.418 0 40 JKAB O=C(CCC1CCC1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570186 PZFMPAUZNBRFCQ-UHFFFAOYSA-N 452.683 5.693 0 40 JKAB CCOc1cc(-c2ccc(OC)cc2)cc(=Nc2ccc(Br)cc2)c2c(C)oc(C)c12 1505385426 QDKCDYVGYIOZHM-UHFFFAOYSA-N 478.386 7.119 0 40 JKAB COc1cccc(NC(=O)N2CC[C@H]3CC(=O)Nc4cc(C(C)C)ccc4OCC[C@H]3C2)c1 1534646667 OBTXMSTYBMNODW-PMACEKPBSA-N 451.567 5.100 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(O)=C(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 1560407506 JELLOQWAXYREJE-QRARIYCASA-N 470.694 7.810 0 40 JKAB Cc1ccsc1CN1CCC(N2C(=O)NCCCc3ccccc3[C@H]2c2ccccc2)CC1 2037978355 RKFFHXVAHNZODZ-HHHXNRCGSA-N 459.659 5.768 0 40 JKAB O=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br)N1CCCc2ccccc21 716450 LWQLDLBVTYCLQT-UHFFFAOYSA-N 491.267 5.364 0 40 JKAB COC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc12 844092 VSUVPGPXGQCBDM-UHFFFAOYSA-N 499.928 5.576 0 40 JKAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)N[C@@H](C)c2ccccc2)cc1 884104 CSAZWNBKOSZQEN-FQEVSTJZSA-N 471.626 5.483 0 40 JKAB CCCc1oc2c(cc(NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)c1C(=O)OCC 940624 HGVXXDZBVVGXOX-UHFFFAOYSA-N 451.544 5.824 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2cc(Cl)cc(Cl)c2)cc1 982926 ACZTZDXYGVNBHT-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1 1261708 CINVBFGAXURGDO-UHFFFAOYSA-N 498.446 5.822 0 40 JKAB COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 1331797 YRODCTMDKPHKCJ-NDEPHWFRSA-N 484.621 5.386 0 40 JKAB Cc1sc(NC(=O)c2cccnc2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1 1354521 NTJHCCWSJBUSSC-UHFFFAOYSA-N 458.518 5.108 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cc1ccsc1 1364921 WCCKGZITUYYNHD-SANMLTNESA-N 464.606 5.649 0 40 JKAB CCc1c(-c2ccc(Cl)cc2)nc(N)nc1-c1nc(N)nc(-c2ccc(Cl)cc2)c1CC 1588436 VCSLKLYKKUUFOB-UHFFFAOYSA-N 465.388 5.864 0 40 JKAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(Cl)c(Cl)c1Cl 1590880 WQALCXFTNHLHFB-UHFFFAOYSA-N 450.536 7.169 0 40 JKAB O=c1/c(=C/c2ccc(OCc3ccccc3)cc2)sc2nc(-c3ccc(Cl)cc3Cl)nn12 1834002 UBUGALGFVSSXFV-MTJSOVHGSA-N 480.376 5.252 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc(Cl)ccc4OC)c3)nc2c1 1853218 TVMIBUOXIYETRO-CQSZACIVSA-N 469.368 7.576 0 40 JKAB CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2148462 ZEXHPBJXTIOTFV-XMMPIXPASA-N 471.509 5.461 0 40 JKAB biogenic CCCCCSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 2266638 GCMAZKBCXWLYOR-QFIPXVFZSA-N 480.718 7.081 0 40 JKAB COc1ccc(CNC(=O)c2c(N)n(-c3ccc(Cl)c(Cl)c3)c3nc4ccccc4nc23)cc1 2290915 BRVQVQQNGXVBMP-UHFFFAOYSA-N 492.366 5.401 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(CCCOc2ccc(Cl)cc2Cl)s1 2325832 PQKKNJSMIWYPLA-UHFFFAOYSA-N 492.215 6.807 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2cccc(Cl)c2Cl)cc1 2407180 XVUGEYDGEKQBTH-UHFFFAOYSA-N 497.422 7.018 0 40 JKAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)c1ccccc1Br 2429947 JXUVZOQOLQRYFK-UHFFFAOYSA-N 459.756 5.206 0 40 JKAB Cc1noc(C)c1COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2664648 AAYZJGIRAIHWHD-AWEZNQCLSA-N 496.869 5.727 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1ccc(Cl)cc1 2744730 FIDXGGUUTGMEJL-UHFFFAOYSA-N 450.951 5.231 0 40 JKAB O=c1cc(CSc2nc(NC3CCCCC3)c3ccccc3n2)nc2ccc(Cl)cn12 2948745 XXVYMIQYHKRDNP-UHFFFAOYSA-N 451.983 5.328 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)COc1ccccc1C 3101021 HIDGUOJGCXHQEO-UHFFFAOYSA-N 459.329 5.580 0 40 JKAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl 3260925 IUUYOVRGXNHBPC-UHFFFAOYSA-N 466.324 5.708 0 40 JKAB COc1ccccc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(F)cc1 3445598 XWTVQEVSDCLQDW-UHFFFAOYSA-N 490.556 5.335 0 40 JKAB CCN1C(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)N=C1S 3641950 ZJCXXGUICMKYLQ-NVMNQCDNSA-N 458.356 5.080 0 40 JKAB CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](Sc1ccc(C(=O)O)cc1)[C@@H](O)CCCC(=O)O 4862736 PKJINWOACFYDQN-FFVQPXRTSA-N 472.647 6.657 0 40 JKAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c12 6443669 QIFLLUZSTQKVRD-NDEPHWFRSA-N 496.659 5.372 0 40 JKAB COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccc(Br)cc3)n2)cc1 6878641 ITOFQOOZDWVBAP-UHFFFAOYSA-N 474.424 5.180 0 40 JKAB CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1cc(C)ccc1C 8439062 JRNZJZZLODSOHR-UHFFFAOYSA-N 457.548 5.057 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810066 MMSJILNULFMKMH-UHFFFAOYSA-N 453.322 5.494 0 40 JKAB Cc1sc2nc([C@H](C)Sc3nnc(-c4cc5c(s4)CC[C@@H](C)C5)o3)[nH]c(=O)c2c1C 8900506 RHWIVZCFAYXVRI-SKDRFNHKSA-N 458.634 5.691 0 40 JKAB CCCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2Cl)CC1 8901733 ANUQREGRRQPDEC-WEVVVXLNSA-N 480.823 5.747 0 40 JKAB CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccncc1)[C@@]21C(=O)Nc2ccccc21 9015805 CDKPVMWAAKYWAN-ANKKVJNISA-N 491.591 5.060 0 40 JKAB CCCN(CCC)c1nc(Nc2ccc(OC)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 9113606 BNMXEGDVCSRUDE-UHFFFAOYSA-N 467.414 5.122 0 40 JKAB Cc1cc(O)c(-c2n[nH]c3c2[C@H](c2ccc(C(C)(C)C)cc2)N(Cc2cccnc2)C3=O)cc1Cl 9124063 MRSLPYIHFHQZFQ-SANMLTNESA-N 487.003 6.182 0 40 JKAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c(C(=O)O)c1OC 9215778 HPKHBHSSRDMCPQ-YADARESESA-N 464.905 5.298 0 40 JKAB Clc1ccccc1-c1nc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)cs1 9253240 TVQZXRPIEFGAEV-UHFFFAOYSA-N 484.050 5.232 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2cccc(C)c2)cc1 9309055 XSENHQSQWPKUBF-UHFFFAOYSA-N 450.514 5.560 0 40 JKAB O=C(/C=C/c1csc(-c2ccc(F)cc2)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9338513 WCSFESXGUAWHPT-CMDGGOBGSA-N 461.484 5.330 0 40 JKAB COc1cccc(NCc2nnc(SCc3coc(-c4cccs4)n3)n2C2CCCCC2)c1 9353531 INOKEKASLABQQI-UHFFFAOYSA-N 481.647 6.413 0 40 JKAB C[C@H](Nc1nc(-c2cccnc2)nc2sc3c(c12)CCC3)c1nc2ccccc2n1C(F)F 9366930 YPOWFSCZXNZFIN-ZDUSSCGKSA-N 462.529 6.160 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccc(Br)cc4)n12)CCCC3 9428497 OXLYCHWMEPFFGF-UHFFFAOYSA-N 477.478 5.995 0 40 JKAB O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2ccccc2)c2cc(N3CCCC3)c(F)cc12 9435385 DGKTVKHHMWGPRN-UHFFFAOYSA-N 496.991 5.275 0 40 JKAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccc(Cl)cc5)nnc23)CCCC4)cc1 9462179 FEZXSUIGUUGSOP-UHFFFAOYSA-N 493.057 6.228 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1 9463792 NHKOYVRFDDQXLU-AREMUKBSSA-N 464.594 6.401 0 40 JKAB Cc1ccn2c(NC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)c(-c3cccs3)nc2c1 9468557 DHDIQGPHJBBVBY-GOSISDBHSA-N 479.005 5.516 0 40 JKAB CC[C@H](C)COC(=O)c1c(N)n(-c2ccc(Cl)c(C(F)(F)F)c2)c2nc3ccccc3nc12 9471598 MHKIEUSFTMJVPA-LBPRGKRZSA-N 476.886 6.031 0 40 JKAB Cc1c(C(=O)N(Cc2nnc(-c3ccccc3Br)o2)C2CC2)oc2ccccc12 9501692 IALXACFNZGMKPV-UHFFFAOYSA-N 452.308 5.359 0 40 JKAB COc1ccc(-c2nc(C)c(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)s2)cc1 9546694 CFDVGCVIDAUJFQ-UHFFFAOYSA-N 459.575 5.364 0 40 JKAB Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)c(C)c1)cn2CC(=O)Nc1cccc(Cl)c1 9857054 JRVWULSPVSMFBO-UHFFFAOYSA-N 495.000 5.052 0 40 JKAB Ic1cccc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)c1 9968624 RRLLELKURLSDHR-RUZDIDTESA-N 489.356 6.724 0 40 JKAB Cc1nc(-c2cccs2)sc1C(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 10026214 SHNDJYYTOAZJHM-UHFFFAOYSA-N 473.576 5.372 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2C)cc1 10366208 UPVUZRVYCKATKJ-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 11612293 OTRMFXSWOBENJI-FSSWDIPSSA-N 486.877 5.718 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)cc1 11617348 AEQXNLCQKRXNSK-UHFFFAOYSA-N 473.579 5.527 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)c1ccccc1NC(=O)c1ccccc1-c1ccccc1 12376988 CCMWEZZIDMLIST-UHFFFAOYSA-N 461.348 7.165 0 40 JKAB O=c1c2c3c(sc2nc(SCc2ccc(O)c4ncccc24)n1-c1ccccc1)CCCC3 12377077 HZRVZPFDBZLZJC-UHFFFAOYSA-N 471.607 5.872 0 40 JKAB COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccs1 12633947 NAQJRFXDCOKBFJ-MRXNPFEDSA-N 479.631 5.190 0 40 JKAB COc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@H]2C)c(OC)c1 12780504 LEJCRPLUWBJFAQ-OXQOHEQNSA-N 452.580 5.084 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1 12843140 AXBBQSKGTCZFDD-UHFFFAOYSA-N 453.945 5.062 0 40 JKAB O=C(Nc1ccccc1O)C1CCN(Cc2nc(O)c3sc(-c4ccc(Cl)cc4)cc3n2)CC1 12846971 GZBPIGFJPADJOI-UHFFFAOYSA-N 495.004 5.274 0 40 JKAB CCCCOc1c(Cl)cc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)cc1OC 13014629 KUOIFQSMPUUNQR-UHFFFAOYSA-N 460.983 6.220 0 40 JKAB Cc1ccc(Sc2ccc(NC(=O)CN3CCN(c4cccc(C)c4C)CC3)cc2)c(C)c1 13038310 DOGGUWORKZIYGV-UHFFFAOYSA-N 459.659 5.832 0 40 JKAB CN(Cc1ccc(Cl)cc1Cl)Cn1nc(-c2ccc3c(c2)OCO3)n(-c2ccccc2)c1=S 13071512 JNCMRWSGXWUMPC-UHFFFAOYSA-N 499.423 6.195 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500696 RBOTWVICMQLJEL-HSZRJFAPSA-N 458.610 5.122 0 40 JKAB CCOc1ccc([C@H]2CN(Cc3ccccc3)CC[C@@H]2NCc2ccc(OC(F)(F)F)cc2)cc1 13564363 RTSMZPMHQTZKTM-SXOMAYOGSA-N 484.562 6.132 0 40 JKAB C/C(=C/C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)C(=O)O 13579286 UWQIZMUJOIBHNR-RAXLEYEMSA-N 487.990 5.164 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2Cl)cc1 13668451 AQZUEPVOZYKANM-FQEVSTJZSA-N 499.076 6.019 0 40 JKAB Cc1ccc2cc(CN(C(=O)c3ccc(C(C)(C)C)cc3)c3ccc(C)c(C)c3)c(=O)[nH]c2c1 13687948 GSORJQHYFPSENA-UHFFFAOYSA-N 452.598 6.598 0 40 JKAB CCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1OC 13770908 KLSHRBFCAYRKKV-KDYSTLNUSA-N 460.530 5.353 0 40 JKAB C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)C12CC3CC(CC(C3)C1)C2 13882478 MKJYYFIBVJBICJ-XWFTZUCLSA-N 479.451 7.543 0 40 JKAB Brc1ccccc1-c1nnc(CN2CCc3sccc3[C@@H]2c2cccs2)o1 14110626 PCVLSSGLSRFFEW-LJQANCHMSA-N 458.406 5.770 0 40 JKAB O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1sc2cc(Cl)ccc2c1Cl 14271317 NLSBYKOIGDNQKU-UHFFFAOYSA-N 466.415 5.172 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3nn(-c4ccc(C)c(Cl)c4)nc3c2)c(F)c1F 14272680 KSXUISUCUSJHHD-UHFFFAOYSA-N 464.806 5.200 0 40 JKAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 14273121 AKDZTTNWVAQNHX-UHFFFAOYSA-N 462.977 6.658 0 40 JKAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)c1 14276241 KGOSDQMOBLXHQT-UHFFFAOYSA-N 474.797 5.521 0 40 JKAB Cc1ccc(-c2nc(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)[nH]c2-c2ccc(C)cc2)cc1 14357507 HBJNWIKWSGIWES-UHFFFAOYSA-N 496.636 6.217 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCCCC2)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414898 ZLQRBWIGMTVMKU-UHFFFAOYSA-N 483.461 5.122 0 40 JKAB O=C1N[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C\C=C\c1ccccc1 14904586 AEHNHTXORWNAEI-NFWATQBNSA-N 451.551 5.302 0 40 JKAB COc1ccc(CCn2c(-c3ccc(Cl)c(Cl)c3)cs/c2=N\c2ccccc2C)cc1OC 15277364 WVZHBQMGSOACPF-WCTVFOPTSA-N 499.463 7.324 0 40 JKAB COc1ccc(N2CC(=O)N(c3ccc(C)c(C)c3)[C@@H](/C(C)=C/c3ccccc3)C2=O)c(OC)c1 15413013 GUMGMKGWGQGHSV-HACONHBVSA-N 470.569 5.173 0 40 JKAB CC(=O)c1cccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Sc2ccccc2)c1 15860651 CPAVMVBYWQKLNT-UHFFFAOYSA-N 485.634 6.683 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 15956390 YVIZJMFPEQMUCW-PVPMGCCUSA-N 475.541 5.371 0 40 JKAB biogenic CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)cc1 15981743 NIYQINXWPCXXPZ-UHFFFAOYSA-N 484.647 5.343 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cc(Br)ccc1Cl 16525140 KJIXOOQVRJLBKG-UHFFFAOYSA-N 485.794 5.773 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CN(C)[C@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 16626877 QTXCSTDDMVUVFI-VWLOTQADSA-N 465.981 5.216 0 40 JKAB O=C(Cn1nc(COc2ccccc2)n(Cc2ccccc2)c1=S)Nc1ccc(Cl)c(Cl)c1 16768997 BFEAYRRBKUPQNP-UHFFFAOYSA-N 499.423 5.987 0 40 JKAB CCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846155 TWUUGRAKZHZOQS-UHFFFAOYSA-N 463.628 5.170 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1 18043211 VOLFQKQFFHZKNC-NTUVXCKYSA-N 458.945 5.666 0 40 JKAB Fc1ccc(CN2CCN([C@H]3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1 19370903 QEICQNRGBJIODO-QHCPKHFHSA-N 474.979 6.324 0 40 JKAB COc1cccc(N2C(=O)CS[C@H]2c2ccc([C@@H]3SCC(=O)N3c3cccc(OC)c3)cc2)c1 19927417 CPYZNWCOGMYHAA-UIOOFZCWSA-N 492.622 5.261 0 40 JKAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccc(C(C)(C)C)cc1 19933584 XTUIMEOUUKEONG-KRWDZBQOSA-N 495.060 5.196 0 40 JKAB CSc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 20012783 SIQNYLZUAWIASX-QFIPXVFZSA-N 496.698 5.402 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(OCCSc3ccccc3)cc2)sc2c1CCCC2 20455200 TUECVUDCXSPXNM-UHFFFAOYSA-N 467.612 5.837 0 40 JKAB CC(C)C[C@@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1 20456122 DWRQNVLFZOWGNN-RUZDIDTESA-N 466.603 5.149 0 40 JKAB CC[C@H](NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1)c1ccc(C)cc1 20493615 GEDJHIGDQPEFFW-SANMLTNESA-N 464.631 5.459 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(C(=O)OC(C)C)cc1 20528737 KCXQTZMONSVOKJ-UHFFFAOYSA-N 471.145 5.038 0 40 JKAB O=C(C[C@H]1SC(N2N=C(c3cccs3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccc(F)c(F)c1 20903921 JYBBSGQVXULRSY-PZJWPPBQSA-N 496.564 5.204 0 40 JKAB O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1c(F)c(F)c(F)c(F)c1F 22535985 FTLHLTSRIFHGBM-UHFFFAOYSA-N 454.354 6.596 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C)cc4C)cc3n2)cc1 22564510 XKURXEMBYAPDAW-UHFFFAOYSA-N 457.578 5.209 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)cc4)ccc3o2)cc1Cl 22707994 UQQMMIFOEWVXMK-UHFFFAOYSA-N 472.353 5.937 0 40 JKAB COc1cc(C(C)=O)ccc1Oc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 25387990 FNNHZWSWOTYFEX-UHFFFAOYSA-N 475.570 5.194 0 40 JKAB CC1=C(C(=O)OCC(C)C)C(c2ccc(-c3cccc(Cl)c3)o2)C(C(=O)OCC(C)C)=C(C)N1 26964404 SMUVWJAVTALUJG-UHFFFAOYSA-N 486.008 6.233 0 40 JKAB CN(C)Cc1ccc(-c2ccccc2CNC(=O)c2cnn(-c3ccccc3)c2C2CC2)cc1 30804129 IDTLGJOGRAUKBB-UHFFFAOYSA-N 450.586 5.408 0 40 JKAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 30872623 XFNSQTKTORMLMP-XMMPIXPASA-N 487.021 5.667 0 40 JKAB COc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)c5cccc(F)c5)cc4)cn3)n2)cc1OC 32974732 DGHDQQCVJNOIFQ-UHFFFAOYSA-N 499.502 5.057 0 40 JKAB Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1OCc1cc(=O)n2cccc(C)c2n1 33067951 PTKJAJZPTJJCMK-UHFFFAOYSA-N 482.462 5.553 0 40 JKAB CCOc1ccccc1-c1noc(-c2cn(CC)c3cc(N4CCC(C)CC4)c(F)cc3c2=O)n1 33256033 OJIBADARBQLTIZ-UHFFFAOYSA-N 476.552 5.513 0 40 JKAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)OCc3cc(=O)n4cccc(C)c4n3)cc12 36772040 HLJDEXNAMCTKAH-UHFFFAOYSA-N 498.486 5.088 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1 39560120 RWNHLTKFBKYDOJ-FWKDNXEVSA-N 488.709 5.177 0 40 JKAB biogenic,in-vitro Cc1ccc(O[C@H]2C(=O)N(C3CCN(C(=O)c4ccco4)CC3)[C@@H]2c2ccc(Cl)s2)c(C)c1 40157699 JQVFPLDIWDIEDQ-DHIUTWEWSA-N 485.005 5.247 0 40 JKAB Cc1ccccc1[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)c1ccccc1 44846104 QGUNQSMOLATOFV-PXJZQJOASA-N 482.605 5.882 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccc(C)cc1 44885806 OWBYSLBWZPZVQP-QFIPXVFZSA-N 471.022 5.947 0 40 JKAB Cc1ccc(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccc(F)cc2)c(C)c1 45924231 WVIJQDVKWMKEFV-UHFFFAOYSA-N 489.597 5.785 0 40 JKAB CC(C)(C)C(=O)[C@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 49908109 FQDHNMDEXZELOD-AROPSWPZSA-N 476.576 5.401 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccccc2)N2CCN(c3ccccc3)CC2)c1C 54072999 NXGDGLDPBAJPDT-AREMUKBSSA-N 471.626 6.122 0 40 JKAB CCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1Cl 57316340 FECJOPCNOHIKGQ-UHFFFAOYSA-N 493.810 5.566 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)ccc3o2)cc1 57335585 RFHFMBACUJRXCN-UHFFFAOYSA-N 481.346 6.062 0 40 JKAB COC(=O)CN(c1ccccc1)[C@H]1C[C@H](C)N(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 57531168 FJFFYICNSSRDOM-IDISGSTGSA-N 470.613 6.144 0 40 JKAB CCOc1ccc(CN(Cc2ccco2)[C@@H](c2cccs2)c2nnnn2C(C)(C)C)cc1 57614213 XZDFNIDCZGYSMU-QFIPXVFZSA-N 451.596 5.273 0 40 JKAB Cc1cccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)c1C 59176346 CJJXZYOUQUTNME-UHFFFAOYSA-N 479.631 5.174 0 40 JKAB Cc1cc(OCC(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc(C)c1Cl 59294314 WTRWAIBOACOJRA-UHFFFAOYSA-N 479.429 6.371 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5nsnc5c4)cc3)nc2c1 59294530 OENUTUXKMOQMAW-CQSZACIVSA-N 487.610 6.140 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)cc1Cl 59483482 YXHQBEFYPVJSDQ-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)c3sc(-c4ccccc4)nc3C)cc2Cl)n1 62569297 MNFOUJKGRTVTSD-QGZVFWFLSA-N 494.020 6.037 0 40 JKAB O=C1CCCN1c1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)cc1 67259575 XVUYUQDICAPBKR-UHFFFAOYSA-N 476.001 5.517 0 40 JKAB COc1ccc(CCN(CC(F)(F)F)C(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 71195116 KZDVRNJHOJCQMQ-UHFFFAOYSA-N 477.910 6.175 0 40 JKAB C[C@H]1S[C@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N(c2cccc(F)c2)C1=O 72422417 MUTCBANELWZEHL-OYLFLEFRSA-N 452.938 5.347 0 40 JKAB COc1cc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)ccc1OCc1ccc(Cl)cc1 85412224 AGXGTHZSBXDUAD-OAQYLSRUSA-N 457.983 5.884 0 40 JKAB CCC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]12 100926650 JFAMZNBWGYJSIO-PDPQZYGGSA-N 475.588 6.101 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@H]1c1ccncc1 102646226 CTHGSJFTACRCNV-KPURRNSFSA-N 465.597 6.949 0 40 JKAB COC(=O)c1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 102862338 JJYGSRGHURINMO-MHZLTWQESA-N 480.564 6.580 0 40 JKAB Cc1ccc(N/C=C2\C(=O)N(c3cc(Cl)ccc3N3CCOCC3)C(=O)c3ccccc32)cc1C 105810431 KOVVWIQCCSXOIH-ULJHMMPZSA-N 487.987 5.433 0 40 JKAB Cc1ccc2c(c1)[C@H]1NC(=S)N(CCc3ccccc3)[C@@](C)(O2)[C@H]1C(=O)Nc1ccc(Cl)cc1 106811949 NAJAKGVKFPXKMP-OASJLCFRSA-N 492.044 5.486 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4F)c3)C2=O)o1 108145811 BQFXEDNQMNYREA-CIAFOILYSA-N 467.474 5.021 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1cccc2ccccc12 214049335 RWXOBCXHLOWDLO-MTDXEUNCSA-N 495.600 7.054 0 40 JKAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 216271416 NOACXYBGILZQKJ-CYBMUJFWSA-N 499.803 5.854 0 40 JKAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccc(OC)cc1 216433214 ZFNFMUXXQQBZIQ-DEOSSOPVSA-N 466.603 5.302 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3c(C)c(C)n(-c4ccc(Cl)cc4)c3C)N21 222671737 NGEZVSBZXXRRII-WDJPJFJCSA-N 451.039 6.430 0 40 JKAB C[C@@H](C(=O)NCc1ccc2ccccc2c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 222765137 FQVUESNRWMTQIW-FQEVSTJZSA-N 474.582 5.103 0 40 JKAB Cc1ccccc1CSCCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C 222770783 CXKGUPBDMMMZDM-KQWNVCNZSA-N 450.629 5.185 0 40 JKAB CC[C@H](C(=O)NCc1cccc2ccccc12)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222885333 VAALPJDUKDPVQC-OAQYLSRUSA-N 465.402 5.008 0 40 JKAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 223029813 ZOTVHPTYBVQORI-HXUWFJFHSA-N 470.613 6.521 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 223082561 PXOYDLQQLHSQQA-CABCVRRESA-N 455.813 5.521 0 40 JKAB O=C(NCc1ccccn1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223211162 YXNRZZNGGRHHCG-GDLZYMKVSA-N 495.598 5.110 0 40 JKAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223243957 WRUWRLXXXFDDLK-YADHBBJMSA-N 475.445 5.573 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 223370244 GPNYZBJMOLGEES-YWEHKCAJSA-N 456.630 5.401 0 40 JKAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)ccc1Cl 223397706 WFEWTWPUJWADDB-JWQCQUIFSA-N 459.018 6.007 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)c(Cl)c(C)c1 223441644 LVULLSZAATXICJ-VWLOTQADSA-N 497.010 5.251 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 223458950 PQYVLHMWDAASIC-HSZRJFAPSA-N 472.629 5.551 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 223587630 NKFPKDHAFVNEND-JOCHJYFZSA-N 477.070 5.304 0 40 JKAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2C[C@@H](C)C[C@@H](C)C2)c(Cl)c1 224146868 LAPQQLNWXYRLIQ-ORSSICPCSA-N 494.108 6.216 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1ccccc1C(C)(C)C 224169963 OWHOVMOLPSFJHX-UHFFFAOYSA-N 458.385 7.131 0 40 JKAB CC(C)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224187197 LENNEUGNJYHQFY-GDLZYMKVSA-N 484.684 6.297 0 40 JKAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1C 224279757 NLBGJDQZPQISQN-RPBOFIJWSA-N 457.624 6.620 0 40 JKAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 224357393 JMNBWABUMIORSA-RUZDIDTESA-N 463.021 5.437 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1CSc1ccc(Cl)cc1 224391105 QPBIQEVZRHSMBS-UHFFFAOYSA-N 492.065 8.044 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 224395635 RRHIWQPIURHLGY-NRFANRHFSA-N 467.462 5.479 0 40 JKAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1cc(C)cc(C)c1 224538825 YEAHYDNREZNPTR-DHZHZOJOSA-N 484.640 5.752 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Cl)s2)N1c1ccc(Oc2ccccc2)cc1 224625798 DWIVLVVSSNOILW-GOTSBHOMSA-N 464.015 6.766 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 224701660 YQULKPIAOOKUEB-QGZVFWFLSA-N 467.462 5.479 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224877585 HPASSNPFHCFTPY-SFHVURJKSA-N 493.500 6.260 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 224969076 MRZSOKRTWZDPHG-QGZVFWFLSA-N 473.400 5.469 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 225002536 LDLPPKJTARVMTB-JOCHJYFZSA-N 464.650 5.272 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 225016851 GKGBVSSTVCDHRF-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 225048568 HBLRCNKGMJWNKY-ZWKOTPCHSA-N 481.489 5.867 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCc1cccc2ccccc12 225126740 NTLCATJFAFPEIU-LJAQVGFWSA-N 470.657 6.337 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225128484 AZPSTQPUWFIAQC-ROUUACIJSA-N 481.489 5.867 0 40 JKAB COc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1OC 225145736 NCYFCLRYJAKVPK-LJQANCHMSA-N 487.040 5.156 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 225252217 AFWAOIRESYAGTA-JOCHJYFZSA-N 459.030 5.350 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 225355964 KXFYABHSUWYRPX-QFIPXVFZSA-N 481.489 5.950 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 225447976 RVMRMVONWHLUNV-BJKOFHAPSA-N 456.630 5.583 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 225494549 OQLNKEHINFEHCZ-DHLKQENFSA-N 454.680 5.567 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 225697027 CAXCCEYHFHHRMC-JTSKRJEESA-N 481.489 5.949 0 40 JKAB CC(C)Oc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c1 225803868 GMZXRVALHXAKLY-UHFFFAOYSA-N 489.018 5.353 0 40 JKAB C[C@@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225972379 GKTZJVSEYPSUSF-QGZVFWFLSA-N 477.600 5.530 0 40 JKAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(Oc2ccccc2)cc(N2CCCC2)n1 225982444 YLKJLUZBHHKTSY-UHFFFAOYSA-N 487.673 6.058 0 40 JKAB Cc1ccc(Oc2ncccc2C(=O)N2CCC[C@H](c3n[nH]cc3-c3ccc(F)cc3)C2)cn1 257243725 IIGNMJDVUSKHMF-IBGZPJMESA-N 457.509 5.126 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(Br)c2OCC(=O)O)C1 257259225 KXJYXRCTXBKJIU-JQVVWYNYSA-N 496.785 5.054 0 40 JKAB O=C(CSCc1ccc(Br)cc1)Nc1cc(Cl)ccc1Oc1ccccc1 408543373 CZYIUDWHKXCTHM-UHFFFAOYSA-N 462.796 6.767 0 40 JKAB CCOc1cc(C(=O)Nc2ccc(Br)cc2C)cc(Cl)c1OCc1ccccc1 408558307 SWULORYOMYNIIM-UHFFFAOYSA-N 474.782 6.641 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2c(C)cccc2C)cc1 408573435 BJLYBODKNVSJMF-UHFFFAOYSA-N 488.975 5.435 0 40 JKAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 408655087 KUKZHLBTPXRCSO-YDNHHRFVSA-N 469.537 5.506 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Cl)c(C)c2)cc1C 408675404 XZEOCPXZUAPZIF-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccccc3C)n2)c(C)c1 408693765 DDMMBMKKMYOIAS-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)Nc3cccc(F)c3)nc2-c2ccc(Br)cc2)c1 408698455 PNZCIVXLQIGETI-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2cc(Cl)ccc2C)n1 408698877 SNHLZORMXABJSK-UHFFFAOYSA-N 499.771 6.358 0 40 JKAB O=C(Nc1cccc2ccccc12)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1 408699901 WWQSRSRWNLRMFM-UHFFFAOYSA-N 469.342 6.102 0 40 JKAB CCOc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408704936 VYEIFZFREFSCBQ-VWLOTQADSA-N 466.990 5.765 0 40 JKAB COc1ccc(OC)c(CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1 408748889 COXATIIZRWZELG-UHFFFAOYSA-N 462.552 5.406 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)cc1C 408748931 CTTCUVNKTZBUHX-UHFFFAOYSA-N 473.579 5.445 0 40 JKAB COc1ccc(C2=N/C(=C/c3cccc(OC(=O)c4ccc(C(C)(C)C)cc4)c3)C(=O)O2)cc1 408987358 OGOZDAFQZPYSGX-JJIBRWJFSA-N 455.510 5.556 0 40 JKAB COc1cc([C@H]2NC(SCc3ccccc3Cl)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408994344 YQGUACVANSXXBK-RUZDIDTESA-N 492.044 6.503 0 40 JKAB COc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccccc2)cc1Cl 409114906 RDMHOFAXCCBZRU-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C1=O 409126667 MJEPASDGJHKYAY-GZTJUZNOSA-N 482.783 5.364 0 40 JKAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)o2)cc1 409131288 NFWXSQYFIOXGGP-HAVVHWLPSA-N 461.539 5.792 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)cn(Cc3ccccc3F)c12 409149115 XPZPLZPJDZAJBQ-QFEZKATASA-N 488.559 6.767 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)c1cccc(C(=O)OC(c2ccccc2)c2ccccc2)c1 409178417 HNORUOAKYNEYNQ-UHFFFAOYSA-N 498.578 7.579 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)cc1O 409199633 IIXBUIBWDMKHKH-UHFFFAOYSA-N 450.274 5.300 0 40 JKAB CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O 409244390 BVQQITWPYMBSCE-CXUHLZMHSA-N 470.150 5.248 0 40 JKAB O=C(COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1Cl)Nc1ccccc1 409255079 ZCRJTXNOIZZVPY-UHFFFAOYSA-N 458.945 6.762 0 40 JKAB CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccc(C)cc1 409329841 HJQLFGXXWGZAOI-UHFFFAOYSA-N 455.798 5.964 0 40 JKAB CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409336919 QQMFYPKMGQYVPQ-ZTLHIDEYSA-N 494.701 5.795 0 40 JKAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 409346264 LXJJCRBEQAUIJB-UHFFFAOYSA-N 465.406 5.531 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1OCC 409351074 ZDAIXPNZWJYFKX-HAHDFKILSA-N 482.602 5.673 0 40 JKAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cc2cc(Br)ccc2o1 409353300 ITSKCPLHJYRWKT-UHFFFAOYSA-N 499.434 6.130 0 40 JKAB O=c1oc2ccccc2c(O)c1CC(Cc1c(O)c2ccccc2oc1=O)c1ccccc1F 584906258 KXUVCLYBFIMDGW-UHFFFAOYSA-N 458.441 5.019 0 40 JKAB O=C([C@@H]1C[C@H]1c1ccc(Cl)cc1)N1CCC2(CC1)Cc1ccccc1CN(CC1CC1)C2=O 585105886 WMUYNPNMYDLVBT-LOSJGSFVSA-N 463.021 5.047 0 40 JKAB FC(F)(F)c1cnc(N2CCN(C3CCN(Cc4ccnc5ccccc45)CC3)CC2)c(Cl)c1 618255801 AFFDFBWJZNKZPC-UHFFFAOYSA-N 489.973 5.089 0 40 JKAB O=C(O)C[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(Br)cc21 642884491 JHRJSCDHSRFHKR-OAHLLOKOSA-N 478.342 5.777 0 40 JKAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)COc3ccccc3C)CC2)C1 643578575 GXOLJQOFXZIFSO-UHFFFAOYSA-N 492.704 5.890 0 40 JKAB CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2Cl)CO[C@H]1c1cccc(OCCCN2CCCCC2)c1 643587308 AXMGZJMKYWJHRU-MCOVPRHSSA-N 490.515 7.766 0 40 JKAB CCCN1CCCCCOc2ccc(C(=O)NCc3ccncc3)cc2Cc2cccc(c2)C1 2037949502 MCOXTXPCRNDUEB-UHFFFAOYSA-N 457.618 5.377 0 40 JKAB COc1ccc([C@@H]2[C@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccc(C)c(C)c2)cc1OC 720693 VQIPYJFQSMXXMS-RPBOFIJWSA-N 451.950 5.818 0 40 JKAB COc1cccc(C(=O)Nc2ccc(Cc3cccc(NC(=O)c4cccc(OC)c4)c3)cc2)c1 787714 SFPUFTFPUCXGBR-UHFFFAOYSA-N 466.537 5.799 0 40 JKAB O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1c(Cl)cccc1Cl 883813 TXYYFDAZHKDTEZ-UHFFFAOYSA-N 458.292 6.200 0 40 JKAB Cc1sc2nc(SCC(=O)N3CCCC3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1 950096 NPGPKJJLIGPOJO-UHFFFAOYSA-N 461.612 5.137 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2c(C)nc3ccccc3c2C(=O)OCC(=O)c2ccc(C)cc2)cc1 1095049 KOEPDOHZTHMURP-UHFFFAOYSA-N 495.531 5.239 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CCCC4)cc1C 1332810 OVBHHXDMNXGRJC-UHFFFAOYSA-N 480.659 5.835 0 40 JKAB CCc1ccc2nc(Cl)c(CN(Cc3cc(OC)c(OC)c(OC)c3)C(=O)c3ccco3)cc2c1 1339460 UUURPVJBWBOQEI-UHFFFAOYSA-N 494.975 5.912 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n(-c3nc(-c4ccc(OC(C)=O)cc4)cs3)n2)cc1 1415770 QXOFTMVYEHUOBT-UHFFFAOYSA-N 459.449 5.616 0 40 JKAB COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C)oc3c2)cc1OC 1447939 XIOBVTORUVKOAO-UHFFFAOYSA-N 476.481 5.022 0 40 JKAB biogenic COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)/C=C/c1cc(Cl)cc(Cl)c1OC 1854336 CNXPWNKMAPDOCL-CSKARUKUSA-N 469.324 6.471 0 40 JKAB O=c1cc(-c2nnn[nH]2)oc2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc12 2004569 KBTDCXSSQDGWLL-NTCAYCPXSA-N 464.525 5.545 0 40 JKAB COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1Br 2071164 YLXRZHNMGSAKDS-UHFFFAOYSA-N 481.390 6.260 0 40 JKAB CCOc1ccc(N2C(C(C)=O)=NN(c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 2138149 VVIWDNYHYNQRKY-DEOSSOPVSA-N 464.363 5.776 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3)nc3sc4c(c3c2=O)CCCC4)c1 2143345 ABYIOYTZWPSEIH-UHFFFAOYSA-N 461.612 5.365 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)CCCNC(=O)OCc3ccccc3)ccc12 2149612 BJZJWXPRYLVIDE-UHFFFAOYSA-N 499.563 5.613 0 40 JKAB biogenic O=c1c2c3c(sc2nc(SCc2ccc(Cl)c(Cl)c2)n1Cc1ccccc1)CCC3 2183013 IRVJNPBGDSAXHS-UHFFFAOYSA-N 473.450 6.594 0 40 JKAB CCCCOc1ccc(-c2nc(SCC(=O)OC)c3c4c(sc3n2)COC(C)(C)C4)cc1 2215554 UCQNUFYQAUNGQK-UHFFFAOYSA-N 472.632 5.654 0 40 JKAB CCC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCc1ccccc1 2277986 HLLUGMVOIXMSAZ-UHFFFAOYSA-N 484.581 5.009 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2ccc(C(C)C)cc2)cc1 2408590 JUZZUELWIYMOPX-SXOMAYOGSA-N 496.636 6.314 0 40 JKAB CCC(CC)COC(=O)c1c(N)n(-c2ccc(Cl)c(C(F)(F)F)c2)c2nc3ccccc3nc12 2438932 LSEYCDDOMVKGAD-UHFFFAOYSA-N 490.913 6.421 0 40 JKAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1 2447301 OOGUDHJZFYYVFT-GOSISDBHSA-N 477.033 6.832 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OCC)nnc2-c2cccc(C)c2)cc1 2450241 HDJNHCWIOJWRSE-UHFFFAOYSA-N 488.613 5.771 0 40 JKAB CCOC(=O)c1c(NC(=O)CCN2c3ccccc3Sc3ccccc32)sc(C)c1C 2620435 FIQVTGPLTKNCQD-UHFFFAOYSA-N 452.601 6.173 0 40 JKAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(Br)cc1Cl 2620731 SQISGWGZKZMQEL-FQEVSTJZSA-N 492.200 6.256 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3ccccc3OC)c2c1C 2624534 FWBJWJPXDUJSES-UHFFFAOYSA-N 466.584 6.270 0 40 JKAB COc1ccc(-c2nnc(S[C@H](C)C(=O)NCCC3=CCCCC3)n2CCc2ccccc2)cc1 2627482 XAXGHPZFFCBWPW-OAQYLSRUSA-N 490.673 5.684 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nc3sc4c(c3c(=O)n2C)CCCC4)c2ccccc2)c1 2633800 VYGIEFOAMDBXCI-QHCPKHFHSA-N 489.666 5.963 0 40 JKAB O=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1Cc1ccc2c(c1)OCO2 2970062 OEQDCNKVNMSXSP-UHFFFAOYSA-N 454.910 5.258 0 40 JKAB O=C(c1ccccc1)c1cc(Br)ccc1NC(=O)c1cc(F)c(F)c(F)c1F 3203593 ZGUIYBHFJDBGQM-UHFFFAOYSA-N 452.201 5.489 0 40 JKAB O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccc(C(F)(F)F)cc1 3264052 WIFSPKGNIUQBBP-UHFFFAOYSA-N 462.474 5.839 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1 3282118 OUCHMFZHWJPGRO-UHFFFAOYSA-N 469.397 6.280 0 40 JKAB CC[C@@H](C)n1c(SCC(=O)N2CCCc3ccccc32)nc2sc3c(c2c1=O)CCCC3 3288202 YHBVBIHKMLFGBR-MRXNPFEDSA-N 467.660 5.379 0 40 JKAB CCc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC4)cc1 3292498 VYZMWEPLWLVXCQ-UHFFFAOYSA-N 460.624 5.532 0 40 JKAB CCOC(=O)c1sc2nc(C)nc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)c2c1C 3302449 GYTAHEDOGLNZII-UHFFFAOYSA-N 471.648 5.404 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H](NC2CCCCC2)c2ccccc2)sc2c1CC[C@H](C)C2 3342452 ITQYRERCWZDIJZ-SBUREZEXSA-N 454.636 5.652 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)N(C(C)C)C(C)C)nc3sc4c(c3c2=O)CC[C@H](C)C4)c1 3352806 YETGJSXLCHJDQN-SFHVURJKSA-N 497.730 5.926 0 40 JKAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1c(Cl)cccc1Cl 3386267 XIPWIRSIZLMSIG-UHFFFAOYSA-N 499.379 5.701 0 40 JKAB COc1ccc(CN(C)C(=O)[C@@H](Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)cc1OC 3443890 DBJRCFNUMFIJET-FQEVSTJZSA-N 458.908 5.471 0 40 JKAB O=S(=O)(c1ccc(F)cc1)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)c1ccccc1 3635115 CVAQXJYDKKISGR-QFIPXVFZSA-N 474.557 5.190 0 40 JKAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2cccc(O)c2)N1Cc1ccccc1Cl 3656236 PMMDIUNRDUIGLM-OAQYLSRUSA-N 496.744 5.660 0 40 JKAB COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 3669571 JEVRMEYXWUTABV-PKMQQZESSA-N 475.544 5.321 0 40 JKAB CN1C=C(c2ccc3ccccc3n2)[C@H](c2c(-c3ccccc3)[nH]c3ccccc23)c2ccccc21 4082482 KPEQMXMPCPLDDN-WJOKGBTCSA-N 463.584 8.006 0 40 JKAB CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 4091576 HLCAOZIYVBDBHG-UHFFFAOYSA-N 456.365 5.078 0 40 JKAB COc1cc(OC)cc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)c(Cl)c(C)c4)coc3c2)c1 6162624 WWTVUWRYXGEDQG-UHFFFAOYSA-N 480.900 6.092 0 40 JKAB COc1ccc(-c2cc(-c3ccc(C)cc3)nc3sc(C(=O)Nc4ccccc4)c(N)c23)cc1OC 6246410 GJKSRZCEGOCTDV-UHFFFAOYSA-N 495.604 6.790 0 40 JKAB CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC 8605030 JVSSOUWMKFDWOW-UHFFFAOYSA-N 481.979 5.063 0 40 JKAB aggregator O=C1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2)CN1c1cccc(C(F)(F)F)c1 8752918 KZGFXKWTSMTHON-IBGZPJMESA-N 479.502 6.045 0 40 JKAB COc1ccc(Cc2nc(S(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccccc3)o2)cc1 8753460 BFIKXEKPQRAYGP-UHFFFAOYSA-N 468.962 5.372 0 40 JKAB COc1ccccc1OCCCn1c([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 8755945 LWINUEAWVWBZDQ-LJQANCHMSA-N 475.976 5.688 0 40 JKAB O=C(C[C@@H]1c2ccccc2Sc2ccc(Cl)cc21)NCCOC12CC3CC(CC(C3)C1)C2 8783047 DAFNQAHMRSWUMA-DBZFMOGVSA-N 468.062 6.428 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1F)c1ccc(Cl)cc1 8810061 SKFQQYWPSLQJGZ-UHFFFAOYSA-N 483.746 5.295 0 40 JKAB CN1/C(=C\C=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21 8818248 ZBKIEXOQKDKCAE-UHFFFAOYSA-N 483.679 8.423 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3o2)c(O)c1 8833325 BBPZIKRSIROOQP-UHFFFAOYSA-N 483.549 5.797 0 40 JKAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1Cl 8835644 WIIOEVIYLWLPMV-UHFFFAOYSA-N 488.396 5.310 0 40 JKAB COc1ccc(-c2c(NC(=O)c3cccc(OC)c3)oc3c(sc4ccccc43)c2=O)cc1 8836305 AUKRUUXNKXBBEO-UHFFFAOYSA-N 457.507 5.944 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2cc(C)cc(C)c2)CC1=O 8871305 ZOIHHFJVINLCRE-JOCHJYFZSA-N 469.585 5.651 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8892781 UDAZDJCCRMCZIH-UHFFFAOYSA-N 476.168 6.393 0 40 JKAB O=C(NCCCn1ccnc1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1 8918537 DCKLSTAFLGOVGE-UHFFFAOYSA-N 474.362 5.162 0 40 JKAB biogenic Cc1nc(CSc2ccccc2C(=O)Nc2ccc(I)cc2)cs1 8988676 PWKGRTXQVGWJAQ-UHFFFAOYSA-N 466.369 5.601 0 40 JKAB CCC(=O)N(CC[C@@]1(c2ccccc2OC)CCO[C@@H](C(C)C)C1)Cc1ccc(OC)cc1 9033836 LGWPJNZZBJLUFL-IXCJQBJRSA-N 453.623 5.606 0 40 JKAB biogenic COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccc(Cl)cc2Cl)cc1 9158982 HVNTXVBKQAZWCL-UHFFFAOYSA-N 497.422 7.018 0 40 JKAB COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccco5)nc4c32)cc1 9209482 FWBOKALGIQGFBB-JOCHJYFZSA-N 476.496 5.173 0 40 JKAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(Cl)c2C)cc1 9238190 UWSFWRBNBNSIGQ-FCHUYYIVSA-N 476.005 5.613 0 40 JKAB CCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)c1 9409160 DFHYUNNNKGWCFH-NDEPHWFRSA-N 467.569 5.749 0 40 JKAB O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 9410526 FLYPKSWZESSQJN-SFTDATJTSA-N 484.457 5.180 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(-c2cccc(Cl)c2)o1)c1ccccc1 9512985 AZOMQHMPDGMIBX-NRFANRHFSA-N 465.962 6.179 0 40 JKAB Cc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@H]3c2ccccc2)c1 9542614 QMDMTKNYYAVISI-MUUNZHRXSA-N 495.590 6.679 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccc(F)cc3s2)c1 9631912 XRZVXBBNKMXIJV-UHFFFAOYSA-N 475.954 5.166 0 40 JKAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)Nc4c(C)cc(C)cc4C)nnc23)cc1 9632600 MSYMPINUOVFYGR-UHFFFAOYSA-N 497.624 5.057 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)c4ccccc4)c2)N3)C1 10059390 WJLIFIVFKCMINO-WZONZLPQSA-N 460.599 6.547 0 40 JKAB COc1ccc2cc(CN(C)C(=O)CSc3nnc(-c4ccco4)n3Cc3ccccc3)ccc2c1 11020002 BVLOVBDPOUCHFS-UHFFFAOYSA-N 498.608 5.499 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(Cc2csc(C)n2)o1)c1ccccc1 11104028 XZWFEZFUHGBKQS-NRFANRHFSA-N 466.588 5.214 0 40 JKAB C[C@@H](Sc1nnc(COc2ccc(F)cc2)o1)C(=O)Nc1ccc(OCc2ccccc2)cc1 11195414 YIGZABXLSWFWCL-QGZVFWFLSA-N 479.533 5.486 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3c(c2=O)S[C@H](C)C3)c1 11726676 ZUKBPSOHQYCBDO-OAHLLOKOSA-N 457.020 5.514 0 40 JKAB CC(C)c1nc2oc3c(=O)n(Cc4c(Cl)cccc4Cl)cnc3c2c2c1COC(C)(C)C2 12324910 BVYCWPCIANMVFF-UHFFFAOYSA-N 472.372 5.868 0 40 JKAB CCn1c(SCc2nc(-c3cccc(C)c3)oc2C)nc(=O)c2c(C(=O)OC)cc(C3CC3)nc21 12413743 HQBRYSUYAYTFGY-UHFFFAOYSA-N 490.585 5.040 0 40 JKAB Cc1cccc(NC(=S)Nc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)c1C 12528123 LUXMSVJRDWDIME-UHFFFAOYSA-N 477.431 6.728 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C)C3 12625169 FHUIEPQDSKUIDT-INIZCTEOSA-N 489.666 5.920 0 40 JKAB CSCC[C@@H](NC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1nc2ccccc2[nH]1 12648286 LVHRFLZSHMUFNP-HSZRJFAPSA-N 467.598 5.640 0 40 JKAB COc1ccc(-c2cc(C(=O)OCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c3ccccc3n2)cc1OC 12657516 BRMXLFJDQCEFHB-NPPFBWRTSA-N 476.573 5.017 0 40 JKAB COc1ccc(-c2nnc(SCc3cc(=O)oc4cc(O)ccc34)n2CCc2ccccc2)cc1 12746071 NFOUSSGKXHTKNF-UHFFFAOYSA-N 485.565 5.301 0 40 JKAB CCOc1cc(C(=O)Nc2ccnn2Cc2cc(Br)cs2)cc(OCC)c1OCC 12796581 CILXCVZNSHSCNZ-UHFFFAOYSA-N 494.411 5.204 0 40 JKAB CCCCOc1ccc(S(=O)(=O)Oc2ccc(Cc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 12858331 MWGLASDOBLMTQO-UHFFFAOYSA-N 499.938 6.291 0 40 JKAB COc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)c(OC)c1 13059829 VSQMAKSOGKXJRX-SFHVURJKSA-N 493.581 5.171 0 40 JKAB Cc1cc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c(C)n1Cc1ccco1 13112349 YWMOJWHILLGMPL-UHFFFAOYSA-N 470.982 5.082 0 40 JKAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2cccc(C)c2)cc1 13117834 HYTLDMXQQGRHTK-MUUNZHRXSA-N 478.548 5.692 0 40 JKAB O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)[C@H]1COc2ccccc2C1 13362372 NGGAGCUZBCBZBX-CQSZACIVSA-N 452.885 5.596 0 40 JKAB O=C(Cc1csc(Nc2nc(=S)[nH]c3ccccc23)n1)N1CCN(c2cccc(Cl)c2)CC1 13496859 XDYBPMMBQCHQNA-UHFFFAOYSA-N 497.049 5.037 0 40 JKAB COc1cc(-c2c(NCc3ccccc3)oc3c2c(=O)oc2ccccc23)cc(OC)c1OC 13592750 PHORSUMUYDPWFY-UHFFFAOYSA-N 457.482 5.844 0 40 JKAB O=C(NCCCc1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 13670492 SNWMRKJVJMRZQO-SANMLTNESA-N 465.018 5.477 0 40 JKAB C[C@H]1CN(C(=O)Nc2cccc3ccccc23)[C@@H](C)CN1C(=O)Nc1cccc2ccccc12 13756894 VNDKZERYEYBPJZ-PMACEKPBSA-N 452.558 6.152 0 40 JKAB COc1ccc(C(=O)N(c2ccccc2)[C@@H]2C[C@@H](C)N(C(=O)/C=C/c3ccco3)c3ccccc32)cc1 13766283 RZYOADPFJBHZKX-ZTSKBYTJSA-N 492.575 6.515 0 40 JKAB CCOc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4c(c3)OCO4)=NN21 13769578 HXUPPRILVWMJIJ-CJFMBICVSA-N 493.357 5.819 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)NC2CCCCC2)CCCC3)cc1 13776214 LZWXTSNRSGEELS-UHFFFAOYSA-N 451.614 6.782 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3)nc2c1 13946250 JMDQMINDDXSJKE-UHFFFAOYSA-N 479.374 6.616 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3)n(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)n2)cc1 13960169 VCXAKEWIWANDHG-UHFFFAOYSA-N 492.457 6.292 0 40 JKAB CCn1c(SCc2csc(N(C(C)=O)c3cccc(C)c3)n2)nc2ccccc2c1=O 14114373 XCLLMRPCKTYQKR-UHFFFAOYSA-N 450.589 5.158 0 40 JKAB COc1ccccc1NC(=O)[C@@H](C)Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1 14169607 HZVYGTNILUTZKS-SNVBAGLBSA-N 472.444 6.098 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4Cl)cc3n2)c(C)c1 14278587 FQPCDXORKKUKLE-UHFFFAOYSA-N 477.996 5.554 0 40 JKAB Cc1n[nH]c(C)c1NC(=O)c1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 14404436 WOKODISCVSZZGE-UHFFFAOYSA-N 459.358 6.053 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)c1 15303797 RDPMHTVKNCQBKW-UHFFFAOYSA-N 470.381 5.732 0 40 JKAB COc1ccc(OC)c(C(=O)c2oc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3c2C)c1 15729532 TZLYMTGQZZKBBX-UHFFFAOYSA-N 471.553 6.539 0 40 JKAB biogenic Cc1ccc(-c2csc(NC(=O)c3ccccc3SCC(=O)NC3CCCCCCC3)n2)cc1 16045022 HCMBIIRGCPVZMG-UHFFFAOYSA-N 493.698 6.692 0 40 JKAB CCN(CC)CCC(=O)N1N=C(c2ccccc2)C[C@H]1C1=N[C@@H](c2ccccc2)N=C1c1ccccc1 19074348 ZRYNZQCKUBKUOJ-DHIFEGFHSA-N 491.639 5.366 0 40 JKAB Cc1[nH]c2c(C)ccc(C)c2c(=O)c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 19367102 URWDRMWNZGZZJQ-UHFFFAOYSA-N 451.614 5.361 0 40 JKAB Cc1nn2c(nnc3c(=O)n(-c4cccc(C(F)(F)F)c4)ccc32)c1-c1cccc(Cl)c1 19962782 QZKXXZPBRDXWPK-UHFFFAOYSA-N 455.827 5.076 0 40 JKAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1 20043283 CJKPZNMRCMUTMT-OAQYLSRUSA-N 488.609 5.972 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3cc4c(ccc5ccccc54)o3)c2)cc1 20047305 VSHNRJQGOBICHQ-UHFFFAOYSA-N 462.549 7.388 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1cc(Cl)ccc1Cl 20151993 NTRNVLMKRHXUAR-UHFFFAOYSA-N 455.750 5.526 0 40 JKAB Cc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 20460912 CHTTWBBCHQWDNO-IBGZPJMESA-N 456.995 5.030 0 40 JKAB CC[C@@H](NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1)c1ccc(C)cc1 20493614 GEDJHIGDQPEFFW-AREMUKBSSA-N 464.631 5.459 0 40 JKAB CCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2s1 20859476 YIALPKRFXBOFAB-UHFFFAOYSA-N 476.602 5.232 0 40 JKAB CCOc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 21005528 MPCPEISHFGQSAF-DEOSSOPVSA-N 458.949 6.016 0 40 JKAB COc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 21306198 ZNPRILNXIUIUTA-CQSZACIVSA-N 495.384 5.209 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 22277231 OXRLUPJBIVMWES-UHFFFAOYSA-N 472.994 5.108 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3)nc2c1 22707113 JVLLYQLZQCJNHU-QGZVFWFLSA-N 470.956 8.174 0 40 JKAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cccc2ccccc12 22712159 NXCMUSJLEBNWDV-UHFFFAOYSA-N 476.001 5.769 0 40 JKAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)c1n[nH]c2ccccc12 25139487 BWUOFVSBPXIQEX-UHFFFAOYSA-N 455.949 5.400 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1C(=O)N1CCC(C)CC1 26118386 WCQBGHKOTKBBER-UHFFFAOYSA-N 473.447 5.388 0 40 JKAB OC1=NC(=S)S/C1=C\c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 26607796 VFRRFFZHMTUQEK-RZNTYIFUSA-N 465.210 7.208 0 40 JKAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)NC[C@@H](c1cccs1)N1CCC(C)CC1 27574953 VDTNBWITWDXXER-KRWDZBQOSA-N 457.621 5.166 0 40 JKAB C[C@H]1Cc2cc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)ccc2N1C(=O)c1ccccc1 28206953 UOCBORADWFVXSY-AWEZNQCLSA-N 461.370 5.386 0 40 JKAB CCCN(c1ccc2sc(C(=O)NCc3ccccc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209240 UOPRDZJMTMLUSK-UHFFFAOYSA-N 478.639 5.745 0 40 JKAB CCCCOc1ccc([C@H]2c3c(-c4ccc(OC)cc4)nn(C)c3C(=O)N2CCc2ccccc2)cc1 32593622 OEEJIYAOPOYGQY-LJAQVGFWSA-N 495.623 6.063 0 40 JKAB O=C(/C=C\c1ccccc1)N[C@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl 33246798 LCOIAYJMPKXARU-YAINUAMHSA-N 479.820 5.047 0 40 JKAB CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S 35039996 YKTNIHXNSIFTQD-MBBOSUJBSA-N 480.951 5.209 0 40 JKAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1ccc(Cl)cc1 35288647 GYEJWMIKVNRHCN-UHFFFAOYSA-N 470.023 5.662 0 40 JKAB Cc1ccc(OC(F)F)c(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@H](C)[C@@H]2C)c1 35459496 PNBXZCAIGSODJH-XGHQBKJUSA-N 486.584 6.279 0 40 JKAB O=C1[C@H]2[C@@H]3C[C@@H]([C@H]4C(c5ccc(Cl)cc5Cl)=NO[C@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1 36569539 UKVDKEJGRSWNGK-JWTOYNMASA-N 477.347 5.321 0 40 JKAB COc1ccc(-c2nn(-c3nc(-c4ccc(Cl)cc4)cs3)c(-c3ccc(OC)cc3)c2C)cc1 36611252 QAXOLXNUSIVMFF-UHFFFAOYSA-N 488.012 7.309 0 40 JKAB C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O 38431995 DORJGGFFCMZTHW-BMUNKYJRSA-N 486.693 5.019 0 40 JKAB biogenic O=c1c2scc(-c3ccc(Br)cc3)c2ncn1Cc1cccc(C(F)(F)F)c1 38653557 WYCAZTQTOCGMSP-UHFFFAOYSA-N 465.294 5.955 0 40 JKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 39761657 CEWPPCRNTDQVHG-UHFFFAOYSA-N 483.052 6.931 0 40 JKAB C[C@H]1CCCCN1C(=O)c1ccc2oc(-c3cc(Cl)c(Br)c(Cl)c3)nc2c1 45919977 PPKPDWAQPVPORI-NSHDSACASA-N 468.178 6.579 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)c1C 54072974 DUMIPZJTITWQPY-VWLOTQADSA-N 490.604 5.656 0 40 JKAB Cc1cc(C)cc(NC(=O)[C@@H](c2ccccc2)N2CCC(C(=O)Nc3ccccc3O)CC2)c1 57289902 KOLZMRUESHLFSQ-AREMUKBSSA-N 457.574 5.040 0 40 JKAB CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cccc(Cl)c2C)=N1 57401703 BWZCFGYFQAGCTN-UHFFFAOYSA-N 451.379 5.058 0 40 JKAB CC(C)(C)C(=O)N1CCc2nc(-c3ccncc3)nc(Nc3cccc(C(F)(F)F)c3)c2C1 57775135 LBASZFPYOVITKC-UHFFFAOYSA-N 455.484 5.232 0 40 JKAB CC(C)(C)C(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccccc1F 58047280 IPAYKSXYZGPETF-DEOSSOPVSA-N 467.544 6.058 0 40 JKAB CC(=O)N1N=C(c2c(C)nc3ccc(C)cc3c2-c2ccccc2)C[C@@H]1c1ccc2nccnc2c1 58268764 WEDUGLGYADQRIZ-MUUNZHRXSA-N 471.564 6.159 0 40 JKAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1 59179652 MNPJFLSRRPZWEV-UHFFFAOYSA-N 461.381 5.818 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OCc1ccc(Cl)cc1 59418135 DUPQIWZLSHNBHJ-HYARGMPZSA-N 451.931 6.169 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5ccc(F)c(F)c5)n4ccn3n2)cc1 67260713 DARLJLIAHVAAAR-UHFFFAOYSA-N 465.529 5.793 0 40 JKAB Cc1ccc(-c2cc3c(SCC(=O)Nc4cccc(Br)c4)nccn3n2)cc1C 67289896 YAKFSAJHAKVOSU-UHFFFAOYSA-N 467.392 5.506 0 40 JKAB CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(O)=C2[C@@H]1c1ccc(C)cc1 100429331 WOXPALOAWSUJRX-UBOZLPQGSA-N 492.663 8.434 0 40 JKAB CCOc1cc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)ccc1O 101149656 LBUYNAOGDHTSOT-GIWBLDEGSA-N 499.350 5.149 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)N[C@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c12 103007973 BIOORWWIIPJXCH-VELGLUOQSA-N 456.615 6.012 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OC(F)F 106700712 HALOXUQNOFRSEP-APSNUPSMSA-N 460.285 5.840 0 40 JKAB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1cccc2cc(O)ccc12 108073666 NOJSTGWQVIWDIY-FMIVXFBMSA-N 483.376 6.639 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 222502526 UAOTXNAIZZFRBP-WZONZLPQSA-N 477.070 5.304 0 40 JKAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Br)c(OC(C)C)c(OC)c3)N21 222658593 ASPSPHQOTUUQLD-RYGJVYDSSA-N 476.440 5.619 0 40 JKAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)c(C)n(-c2cccc(Cl)c2)c1C 222907079 JHKTWNDJFBOHMF-RPWUZVMVSA-N 453.055 6.079 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 222974231 OSCBWSAINKLGGV-KRWDZBQOSA-N 481.489 5.949 0 40 JKAB C[C@H](NC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)cc1F)c1ccccc1 223093198 PKJAFFCWZREUFY-INIZCTEOSA-N 456.970 5.842 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(Cl)cc1 223132214 DKVVEJRIZOMPQM-VWLOTQADSA-N 481.061 5.517 0 40 JKAB COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)C(C)C 223134048 NATVOELQEDHYND-VWLOTQADSA-N 479.020 5.261 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)C 223176381 SAQZVCDZJLOCTP-MHZLTWQESA-N 472.629 5.273 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(Cl)cc1 223179844 KLKMQIYOWHYIQZ-RUZDIDTESA-N 481.061 5.517 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 223314700 WBBJYXQHNNBCQX-GOSISDBHSA-N 465.421 5.323 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1C 223315217 IFPXSWSMILQWGV-SHQCIBLASA-N 472.629 5.237 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 223327261 VWZJICSMLVWDTN-QGZVFWFLSA-N 451.394 5.014 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)o1 223402765 STUTXHBITCBBMN-DQEYMECFSA-N 460.002 6.476 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 223483875 RSVVHLSCYMQJRE-WXVAWEFUSA-N 460.593 5.231 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccncc1 223489426 ZKXVTNMFSJGXQT-XZOQPEGZSA-N 480.424 5.747 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cccc(C)c4)c3)s2)cc1 223583611 AFUKCGBSBIHMKI-UHFFFAOYSA-N 478.599 5.183 0 40 JKAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223738196 AKICCWSDAYTTKM-FGZHOGPDSA-N 490.412 5.574 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223963583 VHXAHPXTOUVMGJ-LJQANCHMSA-N 491.459 5.937 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3cccnc3)c2C)cc1 224326695 HOZASQUYWLXWMQ-RRPNLBNLSA-N 467.642 5.683 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 224412554 SGNSCLPPEYTGPM-GOSISDBHSA-N 487.427 5.715 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1 224526453 ISSUBIGWRUBUGR-JOCHJYFZSA-N 481.395 5.378 0 40 JKAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n(-c2cccc(Cl)c2)c1C 224593205 ZTPSDEXQXDPJFU-UIOOFZCWSA-N 489.044 6.334 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224813238 AKBWMMJCRVMJFV-FQEVSTJZSA-N 455.042 5.701 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(C)ccc2C)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224822035 WCPZLJUJTKEUNQ-UHFFFAOYSA-N 466.603 5.084 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 224845699 WLWGQKGJEJBWEF-LJQANCHMSA-N 491.072 6.218 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1C1CCCCC1 224867059 PZUIWBOESFAGRZ-JWQCQUIFSA-N 481.065 6.541 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224869643 WCZQPYAFURZOCV-QFIPXVFZSA-N 499.866 5.914 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)CCc2ncc(-c3ccc(Br)cc3)o2)cc1 224881493 JEUMONWXTIEAAU-UHFFFAOYSA-N 471.351 5.632 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1 224907737 FHSWFRUTRJFWDN-NRFANRHFSA-N 474.667 5.386 0 40 JKAB CCOC(=O)C1CCN(C(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)CC1 224954365 RALYUSAWGQPVJC-UHFFFAOYSA-N 483.362 5.186 0 40 JKAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224956475 CGDPVLGLLHAGNH-IBGZPJMESA-N 489.081 5.448 0 40 JKAB CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 225079346 FOAJYHAAZNHHMD-HSZRJFAPSA-N 461.433 5.792 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 225117609 FEBXTXVDPMTRMA-UXHICEINSA-N 489.454 5.085 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225150699 XRISFOMYNIXUEE-SANMLTNESA-N 493.047 6.128 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 225152130 QYIVHXYVVOSNKU-SFHVURJKSA-N 477.045 5.579 0 40 JKAB Cc1nc(-c2cccc(NC(=S)NCCCNc3ccnc4cc(Cl)ccc34)c2)cs1 225218794 YTFZBNLDJUFXFD-UHFFFAOYSA-N 468.051 6.109 0 40 JKAB Cc1ccc2nc(C)cc(NCCNC(=S)Nc3cccnc3Sc3ccc(Cl)cc3)c2c1 225222630 WLXBMLLZFWVWJP-UHFFFAOYSA-N 494.089 6.450 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 225245927 XNLCNSKSMTWOQL-DEOSSOPVSA-N 491.459 5.937 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 225263665 IXYSRQRAJPCJDK-NDEPHWFRSA-N 488.697 6.034 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 225456715 OZEXRTCXIKOQMU-MHZLTWQESA-N 477.048 5.747 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225461475 PMNIHGPSMDLTED-HTAPYJJXSA-N 465.034 5.434 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(CC)cc1 225482476 XBLZDHRGBUZQPP-NDEPHWFRSA-N 490.619 5.323 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)c1 225633873 LFMKSAIGEHHXFG-IZLXSDGUSA-N 495.652 5.490 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)c2ccccc2O1 225634078 IOTBIOZOEHQEPZ-HSZRJFAPSA-N 472.651 5.048 0 40 JKAB CC[C@@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccc(OC)c(OC)c1 225720466 YZBWLYARPHETPN-XMMPIXPASA-N 490.669 6.670 0 40 JKAB CCOCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)c(C)n1 225870834 PLELYYHDVNIUFE-UHFFFAOYSA-N 451.394 5.953 0 40 JKAB CC1CCN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)CC1 225917282 VOUNCJXSFYTIMC-UHFFFAOYSA-N 476.650 5.060 0 40 JKAB C[C@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225937531 YSGDBSNITDYPCL-SFHVURJKSA-N 493.080 5.373 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(Oc4ccccc4)cc(C(F)(F)F)n3)CCCC2)cc1 225978793 QURNMYXPWANUDZ-UHFFFAOYSA-N 490.526 6.225 0 40 JKAB Cc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225986463 YRPDODSXMNNNTD-UHFFFAOYSA-N 472.102 5.863 0 40 JKAB Cc1ccc(N(C)C(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 226030440 KODHZJCMNKCSOK-UHFFFAOYSA-N 491.440 5.464 0 40 JKAB CC[C@@H]1CC[C@@H]2[C@H](C1)S[C@@H]1C=C(SCC(=O)N(CC)CC)[C@H](c3ccccc3)C(=O)[C@H]12 251923194 BKKRTCLDQOWXHK-HMCCHTENSA-N 457.705 5.765 0 40 JKAB CC(=O)N[C@@H]1C[C@@H]2[C@@H]3CC[C@@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O 253609612 QJDGDXJCCNLPSN-GLBNECNXSA-N 461.731 5.698 0 40 JKAB biogenic,in-vitro O=C(c1ccccc1CN1CCCC1)N1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1 257261789 LIVPFFRTAUNRCM-UHFFFAOYSA-N 461.009 5.413 0 40 JKAB CN(C)c1cccc(C(=O)N2CCC(c3cccc(-c4cccc(C(F)(F)F)c4)n3)CC2)c1 257279833 OIJPCLSFJKTEBC-UHFFFAOYSA-N 453.508 5.853 0 40 JKAB C[C@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CC(=O)O)Cc3c(F)cccc3Cl)ccc2O1 257309354 UAPYREMRHZQQFS-SANMLTNESA-N 485.914 5.282 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2C)cc1 408545316 KHIVJINIEHLNRV-UHFFFAOYSA-N 456.567 6.024 0 40 JKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 408547537 ZLJLDEVZDTULOK-MHZLTWQESA-N 454.551 5.973 0 40 JKAB CCn1c(-c2ccc(Cl)cc2)c(C)s/c1=N\C(=O)c1ccc(OC)c(Br)c1 408562449 PPVBWAMFWXSMCF-ATJXCDBQSA-N 465.800 5.711 0 40 JKAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 408564553 ZMQJXFVSQTWYIF-UHFFFAOYSA-N 491.396 5.071 0 40 JKAB Cc1cccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(Cl)cc3)cc3cc(Cl)ccc32)c1C 408573476 BLLVEAIQXPDQTB-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB O=C(Nc1c(Cl)cccc1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 408575722 FOCUHIGCPULUGX-QHCPKHFHSA-N 457.382 6.020 0 40 JKAB Cc1cc(Br)ccc1NC(=O)c1cc(Br)ccc1OCc1ccccc1 408587693 TVAFDQCPPZLUBK-UHFFFAOYSA-N 475.180 6.351 0 40 JKAB CCCOc1c(Cl)cc(C(=O)Nc2ccc(Oc3cccc(OC)c3)cc2)cc1OCC 408626137 ZFXZGMIVBXJOAZ-UHFFFAOYSA-N 455.938 6.581 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2ccc(C)cc2)cc1 408630040 MPGCYNQEVNMQMC-UHFFFAOYSA-N 482.602 5.015 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c(OC)c1 408635869 IRPUXPNRBIFJJM-UHFFFAOYSA-N 494.491 5.084 0 40 JKAB COc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Oc2ccc(C)c(C)c2)cc1 408645121 KDXHMAQGRUQFEA-UHFFFAOYSA-N 490.556 5.395 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)N[C@H](C)c1ccccc1 408667360 QKXQNPAOKWHESX-SMISUXHESA-N 465.590 5.338 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)O)cc3s2)c1 408750569 OVKKHYUYBZNLQQ-RBUKOAKNSA-N 497.642 5.473 0 40 JKAB O=C1S/C(=C/c2cccn2-c2ccc(I)cc2)C(=O)N1c1ccccc1 408960182 DCRYFODLTYVGAV-QGOAFFKASA-N 472.307 5.323 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 408979753 SBBSXGCURLKTDF-UHFFFAOYSA-N 460.287 6.165 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1 409097248 LWVNPHGAECGICO-UHFFFAOYSA-N 479.005 5.559 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccccc2)cc1 409107729 QGQKPGJRVHDTLO-UHFFFAOYSA-N 458.587 5.681 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(I)cc3)cc2)c2ccccc21 409121004 XQVBSLBNEORPQU-KQWNVCNZSA-N 495.360 6.167 0 40 JKAB COCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C1=O 409141356 HTQHYUIGSWSFDD-RGVLZGJSSA-N 492.391 5.028 0 40 JKAB CCCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409201981 PLIJTLLIXVYYPP-NDENLUEZSA-N 450.387 6.799 0 40 JKAB COc1ccc(OC)c(C(=O)CCC(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)c1 409205558 PJSRBUGFRXNJDL-UHFFFAOYSA-N 489.391 5.500 0 40 JKAB O=C(c1cn(CCOc2cccc3ccccc23)c2ccc(Br)cc12)C(F)(F)F 409206213 IKACWUZTJADTKB-UHFFFAOYSA-N 462.265 6.381 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)c1 409230131 BUGOWUXYTWQUHP-ZVHZXABRSA-N 455.945 5.744 0 40 JKAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1cc(Cl)cc(Cl)c1 409240410 PMPXPOYFCZJQRQ-UHFFFAOYSA-N 463.386 5.043 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Cl)c(Cl)c1)c1ccccc1 409374982 CNRBLNZPNAROQZ-HNNXBMFYSA-N 479.385 5.050 0 40 JKAB O=S(=O)(Cn1sc(=Nc2ccc(Br)cc2)nc1-c1ccccc1)c1ccccc1 409415769 BBWUJQACPASNQN-UHFFFAOYSA-N 486.416 5.038 0 40 JKAB CCc1nccn1CCOc1cccc(CN2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)c1 585273232 YOBRSKFMRZZYMR-GDLZYMKVSA-N 477.649 5.283 0 40 JKAB CCCCC(=O)N1CCCCCCN(C)C(=O)c2ccccc2OC[C@H]1Cc1ccccc1 643561296 ZUDSGOBOCWOELY-XMMPIXPASA-N 450.623 5.342 0 40 JKAB O=C(Nc1ccc(Cl)cc1)[C@@H]1CN(C(=O)c2cccc(-c3ccncc3)c2)CC(F)(F)C1 644164589 MKJLDLGLVZUENS-IBGZPJMESA-N 455.892 5.138 0 40 JKAB C[C@@H]1CCCC(=O)CCCC=Cc2cc(OCc3c(Cl)cccc3Cl)cc(O)c2C(=O)O1 1614467731 ZFNFONIDJHLZIR-MRXNPFEDSA-N 477.384 6.760 0 40 JKAB biogenic Cc1cnc(Nc2cccc(CC3CCN(C(=O)[C@]4(C)CCCN4C(=O)OC(C)(C)C)CC3)n2)s1 2037834946 KSKYSMDMULFOAM-SANMLTNESA-N 499.681 5.161 0 40 JKAB CCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(SCC(=O)Nc3ccc(C)cc3)nc2s1 641450 FFHTZRYENTVXHK-UHFFFAOYSA-N 470.019 5.702 0 40 JKAB O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCCC1 866804 OLMYRBNIZDKDSC-QWHCGFSZSA-N 477.712 5.195 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)c(Cl)c3N2)cc1 866990 SZXIHEGLGONMBN-HOTGVXAUSA-N 466.847 5.163 0 40 JKAB COc1cc(C(=O)N(Cc2ccco2)c2nc(-c3ccc(Cl)cc3)cs2)cc(OC)c1OC 932802 YEEXWSXTWGBPLM-UHFFFAOYSA-N 484.961 5.929 0 40 JKAB Cc1ccc(C(=O)N2CCc3cc(-c4csc(NC(=O)CNc5ccccc5)n4)ccc32)cc1 1238209 RHAQUNLFEBVTHC-UHFFFAOYSA-N 468.582 5.372 0 40 JKAB CCOC(=O)c1c(COc2ccc(Cl)cc2)n(C)c2cc(Br)c(OC)cc12 1442725 HKZQYJBGDQTXPX-UHFFFAOYSA-N 452.732 5.359 0 40 JKAB Cc1cc(Oc2coc3cc(OC[C@@H](O)CN4CCC(C)CC4)ccc3c2=O)cc(C)c1Cl 1811010 JIDYKFZROIDTLF-IBGZPJMESA-N 471.981 5.327 0 40 JKAB CCCCCCc1ccc(-c2nc3cc4nc(-c5ccc(CCCCCC)cc5)oc4cc3o2)cc1 2028019 WEIQQQCGANPBKS-UHFFFAOYSA-N 480.652 9.549 0 40 JKAB O=C1C(Nc2ccc(Cl)cc2)=C[C@@H](c2ccc(Br)cc2)N1c1ccc(Cl)cc1 2061307 WCEJIXJTDXVYDJ-NRFANRHFSA-N 474.185 6.840 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2ccc(Br)cc2)o1 2435581 RKYOETFWIAQEHL-UHFFFAOYSA-N 495.295 5.817 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1 2450436 KEKIMEAPDMXSNB-UHFFFAOYSA-N 488.798 5.271 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1ccccc1 2623765 CWZSMNJRRCKWME-UHFFFAOYSA-N 460.607 5.179 0 40 JKAB COc1ccc(-n2nnnc2Sc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 3253059 FREAZKGCZBDGFF-UHFFFAOYSA-N 452.952 5.147 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ncc(Cl)cc1Cl 3260789 IYBIEPVAAOGQOL-UHFFFAOYSA-N 458.326 5.461 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)n2-c2ccc(OC)cc2)cc1 3290415 OJBDDTGAOGKRRB-GOSISDBHSA-N 486.597 5.021 0 40 JKAB Cc1ccc(Nc2nc(CSc3nc4ccccc4c(=O)n3Cc3ccc(F)cc3)cs2)cc1 3290713 PPFNAMIJQVHSQW-UHFFFAOYSA-N 488.613 6.385 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C2CCCC2)cc1 3334417 BWCHMRIIKZCODL-UHFFFAOYSA-N 459.619 5.887 0 40 JKAB Cc1cc(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(C)n1C[C@@H]1COc2ccccc2O1 3408203 AEHADRYENPPWOD-OAQYLSRUSA-N 498.579 5.345 0 40 JKAB Cc1noc(C)c1CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1C(F)(F)F 3442694 DWIWFHOYRRDHED-UHFFFAOYSA-N 464.900 6.504 0 40 JKAB COc1cc2c(cc1NC(=O)C(=O)c1c(-c3ccccc3)[nH]c3ccccc13)oc1ccccc12 3627993 ODYFUAGSUJBKCQ-UHFFFAOYSA-N 460.489 6.564 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC[C@@H]2[C@@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]23C)C1(C)C 4721047 XFGCWXJSPYRAAG-PMGCYTSFSA-N 484.765 7.808 0 40 JKAB biogenic,in-vitro COc1cc(Br)ccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)Nc2nc3ccccc3n21 4787312 YTLGSVHKTASTBM-HSZRJFAPSA-N 496.405 5.972 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)cc1 5946742 NVRYNYVXISPYNJ-UHFFFAOYSA-N 461.543 5.424 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 6135497 DZDPRAZNKCNNEG-UHFFFAOYSA-N 459.590 5.937 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)Nc3cccc(Cl)c3)cc2c1 6197830 RRUQWHGCYZRGDR-UHFFFAOYSA-N 462.018 6.143 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc4c(c3c2)CCCC4)cc1C 8439076 KPCNSWZVKYCVSU-UHFFFAOYSA-N 474.582 5.668 0 40 JKAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(CC(C)C)cc1 8455885 TWPDCEJRGGNGBO-WOJBJXKFSA-N 471.619 5.928 0 40 JKAB CCCc1n[nH]c(SCC(=O)NC[C@@H](c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)n1 8719092 YFBFKOXWMIPJAR-KRWDZBQOSA-N 488.444 5.586 0 40 JKAB COc1ccc(/C=C(/CC(=O)Nc2ccc3c(c2)OCO3)c2nc3ccccc3s2)cc1OC 8734824 COTIHAUCDXYMPL-BOPFTXTBSA-N 474.538 5.612 0 40 JKAB Cc1ccccc1OCCCCn1c([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21 8755789 WAXQZBMUDFVBDE-OAQYLSRUSA-N 474.004 6.378 0 40 JKAB COc1ccccc1[C@H]1CN2C(=O)N(c3ccccc3OC)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789078 BCJBLXDLMNBUDU-GDJIYFAZSA-N 467.525 5.015 0 40 JKAB biogenic COc1ccc(C)cc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(Cl)cc2)n1 8852581 KJNMJTMIGMADIQ-UHFFFAOYSA-N 461.996 5.026 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1 8853942 YYENPXCGBDZEFB-UHFFFAOYSA-N 497.645 7.049 0 40 JKAB CCCc1oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4C)cc2c1C(=O)OCC 8870407 ICXOTZPYRMLQFH-UHFFFAOYSA-N 492.553 5.106 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)Nc3nc(C)cs3)nn2)s1 8875890 BSFYRFYLDGEOQP-UHFFFAOYSA-N 469.617 5.080 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1nc(-c2cccc3ccccc23)cs1 8899802 GLLCANICOFKNEN-JLHYYAGUSA-N 491.399 8.182 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)ccc3o2)cc1OC 8903981 FQUNWSNLBAFHDE-UHFFFAOYSA-N 475.570 5.762 0 40 JKAB C[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C)c1ccc(F)cc1 9053612 YZBYTNCSCMRWOZ-WWMYMODYSA-N 453.587 5.200 0 40 JKAB CCCCCC(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(C(=O)c2cccc(F)c2)c2ccccc21 9057258 QOCVKDPKGCYZLY-IDISGSTGSA-N 458.577 6.919 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccccn2)[C@@H]3c2ccc(OC)cc2)cc1 9137260 ZPWNBRFRSCYRDY-SYRGALACSA-N 453.542 5.536 0 40 JKAB CCOc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(C)cc3)n2)cc1 9185126 QIUHJRMLDDODIF-UHFFFAOYSA-N 470.558 5.379 0 40 JKAB O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1cccc2c(Br)cccc12 9246219 RKVBWGYDCNDINF-UHFFFAOYSA-N 488.621 6.689 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)N[C@H](C)CCc3ccccc3)nc3ccsc3c2=O)cc1 9274339 LBAGMLDFSZXNHR-LJQANCHMSA-N 477.655 5.044 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)cc1 9311552 JQHJZNZPEDLDCZ-OEAKJJBVSA-N 476.529 5.388 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2ccccc2O[C@H]1c1ccc(C(C)C)cc1 9344841 YRTXVWIHBNRDPJ-SXOMAYOGSA-N 480.637 6.992 0 40 JKAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9366168 RUTGPJXYQRXSLS-VLIAUNLRSA-N 482.009 5.595 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccc2c(c1)CCCC2 9414434 VLAGNZZPKRAICI-HXUWFJFHSA-N 483.641 5.237 0 40 JKAB CCC(=O)Oc1cc(C(C)(C)C)cc2cc(-c3nc(-c4ccc(Cl)cc4)no3)c(=O)oc12 9431200 KDWRFTWVQDECGN-UHFFFAOYSA-N 452.894 5.776 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccc(Cl)s1 9465099 SQOUQHYCZUCUPD-UHFFFAOYSA-N 451.356 5.381 0 40 JKAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1sccc1-c1ccccc1 9507825 OAAWESUPFATGKW-UHFFFAOYSA-N 452.532 5.607 0 40 JKAB Cc1cc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c(C)n1C[C@H]1CCCO1 9534258 QWSKFABWIPBIRC-GOSISDBHSA-N 479.627 5.224 0 40 JKAB CC[C@@]1(C)N=C(SCC(=O)Nc2ccc(OC)c(Cl)c2)C(c2ccc(Br)cc2)=N1 9599381 AZHSEAXMWPKOAJ-OAQYLSRUSA-N 494.842 5.810 0 40 JKAB CCCCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(F)(F)F)s2)cc1 9600077 AXUWXUHJKHOBSF-UHFFFAOYSA-N 494.564 5.883 0 40 JKAB CCn1c(SCC(=O)NCc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 9664714 ZWRCVGFWGUUBNX-UHFFFAOYSA-N 455.798 5.334 0 40 JKAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9672615 RWWYOSCJFCJAHT-GOSISDBHSA-N 475.643 5.253 0 40 JKAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)CC1 9764427 QYRRHVYOWOGDBY-YAOQVBECSA-N 459.615 5.302 0 40 JKAB COc1cc2c(cc1NC(=O)CSc1nnc(-c3ccc(Cl)cc3)n1C)oc1ccccc12 9884298 ABDHYJFPKKPERS-UHFFFAOYSA-N 478.961 5.774 0 40 JKAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC 9972486 HFTCBYWJGHRUJH-NGPAHMQLSA-N 497.762 5.499 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1Cl 10119221 LLRONDPIUYXBGP-UHFFFAOYSA-N 473.743 6.397 0 40 JKAB O=C1CN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1 11617092 WEKZCLYPSWHFDP-MHZLTWQESA-N 480.951 5.755 0 40 JKAB COCCCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccc(C(C)(C)C)cc1 12496832 QQRJGJBCHPOQEU-UHFFFAOYSA-N 466.651 5.627 0 40 JKAB CCCn1c(CN[C@H](c2ccc(CC)cc2)c2cccs2)nc2cc(S(=O)(=O)N(C)C)ccc21 12519925 XHWBWSINZYPNHL-AREMUKBSSA-N 496.702 5.200 0 40 JKAB Cc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 12530867 IGUFWZFCENBBNX-QGZVFWFLSA-N 496.489 5.373 0 40 JKAB S=C(N=P(N1CCCCC1)(N1CCCCC1)C12CC3CC(CC(C3)C1)C2)N1CCCCCC1 12575289 WWLIUCRQRMGXOM-UHFFFAOYSA-N 490.742 7.119 0 40 JKAB COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cn2-c2ccccc2F)cc1 12600371 JVFTUGABGFJHNM-UHFFFAOYSA-N 467.953 6.071 0 40 JKAB O=C(c1cc(-c2cccs2)nc2ccccc12)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 12786830 LBQPIQFXNZKQCH-SFHVURJKSA-N 496.592 5.021 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1c(C)cc(C)cc1Cl)CC2 12864686 JJFDAYTVUUVCKD-MHZLTWQESA-N 464.993 5.560 0 40 JKAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(F)cc1Cl)CC2 12885520 SEMZOAWOMKHXJR-RUZDIDTESA-N 454.929 5.083 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13064882 LNNXXMFCKHQIAS-AREMUKBSSA-N 470.621 5.076 0 40 JKAB COc1ccc(-c2noc(COC(=O)/C(=C/c3ccc(Cl)cc3)c3ccc(F)cc3)n2)c(OC)c1 13098573 ZGVMSKLSMAKJIR-LPYMAVHISA-N 494.906 5.830 0 40 JKAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2ccc3c(c2)CCC3)cc1OC 13112919 HMXAKXNMFFGEPU-DTQAZKPQSA-N 465.553 5.697 0 40 JKAB Nn1c(S[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nnc1-c1ccco1 13113046 LQQGPCSDNJRQLG-KRWDZBQOSA-N 460.346 5.031 0 40 JKAB Cn1c(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)nnc1-c1ccc(F)cc1 13120502 PAMCNVFGPFJSKQ-NRFANRHFSA-N 476.602 5.594 0 40 JKAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)c1C 13127954 GHIDRFJKOUHOTM-OAHLLOKOSA-N 472.998 5.356 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccc(Cl)cc2)c1 13133689 MHXDRXFSXNFPPX-UHFFFAOYSA-N 483.804 6.033 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C(C)=O)cc2)cc1 13498033 AUJNUHNKLFTVIQ-HHHXNRCGSA-N 490.625 5.335 0 40 JKAB COc1cc2c(cc1NC(=O)c1oc3ccc(Br)cc3c1C)oc1ccccc12 13525347 JTJUJORUMMYCJW-UHFFFAOYSA-N 450.288 6.664 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)c2)cc1 13628772 VNDVVIOEQJIRMK-UHFFFAOYSA-N 480.033 5.946 0 40 JKAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1C 13683433 GZTPDOWYXTUSOT-UHFFFAOYSA-N 462.493 5.304 0 40 JKAB O=c1n(Cc2ccc(Cl)cc2Cl)c2sc3c(c2c2nc(-c4ccco4)nn12)CCC3 13689935 WJOBZQKOAPZOOO-UHFFFAOYSA-N 457.342 5.210 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2Cl)sc2c1CC[C@H](C(C)(C)CC)C2 13898734 UZNNUTZMQQPYDT-AWEZNQCLSA-N 493.094 6.246 0 40 JKAB CC(C)CCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Cl)cc2Cl)n(C)c2ccccc12 13942481 LYJALJGQBDTBHS-HHHXNRCGSA-N 477.435 7.743 0 40 JKAB C[C@@H](COc1ccccc1)COc1ccc(Cl)cc1/C=c1/sc2nc3ccccc3n2c1=O 13943876 FYNNKFWWCLPOOM-ZZQPOVDQSA-N 476.985 5.204 0 40 JKAB Cc1cc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)cc1C 14269736 MLSQIZRAABSBIX-VQHVLOKHSA-N 461.370 6.102 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)c(Cl)c1 14271552 DVLJEIQGFMOQKJ-GFCCVEGCSA-N 464.056 5.087 0 40 JKAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)CC1 14279433 UBFCXPLNORJITJ-UHFFFAOYSA-N 492.019 5.407 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)cc1 14399525 VZQLBOGLBLTUCY-GOSISDBHSA-N 482.602 5.200 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(Br)c(C(C)C)cc3-c3[nH]c4ccccc4c3[C@H]12 15021823 GEBHRPDLIGCDSK-OIKPOIBNSA-N 480.446 7.439 0 40 JKAB COc1ccc([C@@H]2SC(c3ccccc3)=Nc3c2c(C)nn3-c2ccc(F)cc2)cc1OC 15084692 HPSFOJALXBARFA-DEOSSOPVSA-N 459.546 6.252 0 40 JKAB CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 15355114 GJVLCDXQLFGKFB-UHFFFAOYSA-N 475.385 5.749 0 40 JKAB FC(F)(F)c1ccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3Cc3cc4ccccc4o3)n2)cc1 15675542 QEPJXBBKIWTXEX-FQEVSTJZSA-N 465.435 5.524 0 40 JKAB biogenic,in-vitro CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 15911455 IWUPJRDIWPSPPL-QHCPKHFHSA-N 497.542 5.716 0 40 JKAB CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 16031605 JUVWKLNEQWVVNU-ZHRDFAQDSA-N 492.660 5.458 0 40 JKAB biogenic COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1OC 16042945 QJLPXAZWQNVILW-HKJWUJKVSA-N 463.618 5.735 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 16750808 YKODNGTWGMKRBM-OAQYLSRUSA-N 464.518 5.544 0 40 JKAB CCc1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)c2c1 16753209 QVTDSAXZTLWAQS-UHFFFAOYSA-N 472.610 5.699 0 40 JKAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 17201212 HSAKTFGUEUORGJ-UHFFFAOYSA-N 477.611 5.390 0 40 JKAB O=C(Nc1nc2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2s1)c1ccco1 20411046 VQRPTKCIKAZNIX-UHFFFAOYSA-N 453.523 5.912 0 40 JKAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1C[C@@H]1c2ccccc2CCN1C 20412874 JPVSOUDEQMLKSN-RUZDIDTESA-N 471.988 6.327 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(CS(=O)(=O)N4CCCCC4)cc3)ccc21 20455430 KEYSYQFYAVNIMC-UHFFFAOYSA-N 475.614 5.382 0 40 JKAB CC(C)C[C@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 20492838 UDYPQDCJDUOQFM-KXBFYZLASA-N 457.423 5.052 0 40 JKAB Clc1ccccc1Cn1ncc2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)ncnc21 22356702 LVNCQHFVKPKZEY-UHFFFAOYSA-N 495.030 5.440 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(Cc2cccc(C)c2)c1-c1ccc(OC)c(OC)c1 22708407 XZTUCPREBUHIMA-UHFFFAOYSA-N 472.585 6.171 0 40 JKAB Oc1c([C@H](c2ccc(Cl)cc2)N2CCN(c3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22851971 OOXFRYMSXWZRMA-NRFANRHFSA-N 492.004 5.321 0 40 JKAB Cc1cccc(-n2c(SCc3nnc(-c4ccccc4Cl)o3)nnc2-c2c[nH]c3ccccc23)c1 24665307 XJKCNFDLCHAZBD-UHFFFAOYSA-N 498.999 6.720 0 40 JKAB O=c1c2ccccc2c(-c2cccs2)nn1C[C@@H](O)Cn1c2ccccc2c2ccccc21 25233683 DDHJIHSCQRNGKK-SFHVURJKSA-N 451.551 5.294 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)c(Cl)c1 26124649 JANWYMXNBXBTKX-UHFFFAOYSA-N 455.345 5.670 0 40 JKAB CC1CCN([C@@H](CNC(=O)CCc2ncc(-c3c(F)cccc3F)o2)c2cccs2)CC1 27575189 OBLHZBLAIZOPJD-IBGZPJMESA-N 459.562 5.203 0 40 JKAB CC(=O)c1c(C)nn(C[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3cc(C)ccc32)c1C 28467344 TWSDAOLZFRTCHU-SANMLTNESA-N 477.608 6.361 0 40 JKAB CCN(CC)CCC[C@@H](C)Nc1cc(/C=C\c2ccccc2Cl)nc2cc(Cl)ccc12 31490219 CMLVHSVFSYNMGM-LUQQZNFBSA-N 456.461 7.634 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2ccccc2Cl)ccc1NC(=O)c1cc2ccccc2o1 32115289 PYDIEZSYRMCQIY-UHFFFAOYSA-N 463.946 5.774 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2s1 33018306 STKDVEVWRRKFQP-UHFFFAOYSA-N 484.553 6.258 0 40 JKAB COC(=O)c1cccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccc(C)cc4)C3=O)c3ccccc32)c1 33366461 FBQCTADNJSRNAT-YSMPRRRNSA-N 496.588 6.021 0 40 JKAB COc1c(I)cc(C(=O)Nc2ccc(F)cc2)cc1OCc1ccccc1 35107506 SWJXKTVNWNSUQW-UHFFFAOYSA-N 477.273 5.270 0 40 JKAB C[C@@H](Cn1cnc2c3cc(F)ccc3n(Cc3c(F)cccc3Cl)c2c1=O)c1ccccc1 35400505 BTVUFWJFBCPQRB-INIZCTEOSA-N 463.915 6.135 0 40 JKAB Cn1nc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1NC(=O)c1cccc(C(F)(F)F)c1 35683177 IQEKZCKMADNNTL-UHFFFAOYSA-N 472.448 5.210 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1 36749004 GVWKVYILUMYCMG-RBDMOPTHSA-N 491.600 6.636 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccccc2O)c(C)c1 38165271 WTEIVGBJIBQTAW-UHFFFAOYSA-N 458.587 5.604 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](CC(C)C)c3ccccc3)ccc2C)c(C)c1 38757219 NYSKAXLXHALEGN-VWLOTQADSA-N 464.631 5.930 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2cccc(C(F)(F)F)c2)cc1 44802683 OVEDBDKEXNNTHI-GOSISDBHSA-N 476.520 5.087 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NCc1ccc(-c2nc3ncccc3o2)cc1 57333686 PGGKUYZIPZAJRE-CSKARUKUSA-N 490.346 6.786 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccsc3c2=O)cc1C 57428595 VPUDRILCDFGPLM-UHFFFAOYSA-N 461.612 5.284 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1cccc(Cl)c1 57487947 PDFUQAJKZZSKIL-UHFFFAOYSA-N 462.383 5.485 0 40 JKAB C[C@H](Sc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)C(=O)Nc1nccs1 59489628 GKJLIVOYFZNXCC-AWEZNQCLSA-N 490.635 6.278 0 40 JKAB CCOc1ccc(-c2nc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)cs2)cc1OC 62566667 REIOXKBNVFPHJW-UHFFFAOYSA-N 471.522 5.351 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1cc(F)ccc1Cl 67216531 YCDUHSPMMQFTKO-UHFFFAOYSA-N 480.373 5.624 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nc3ccsc3c2=O)c1 67216845 UVFFTJYCCXRSMX-UHFFFAOYSA-N 490.437 6.102 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)ccc2C)c(Cl)c1 67216960 FMIYWXAAYOPDMH-UHFFFAOYSA-N 470.019 5.757 0 40 JKAB CCOc1ccc(-n2cc(-c3nc(-c4ccc(OCC)c(OC)c4)no3)c3ccccc3c2=O)cc1 67245221 AHMWRVPGBDAYCZ-UHFFFAOYSA-N 483.524 5.514 0 40 JKAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)[C@@H](C)Oc3ccc(Cl)c(Cl)c3)n2)cc1 68705394 FBLMEWRJGWUMAD-QWHCGFSZSA-N 478.401 5.720 0 40 JKAB COc1cccc(NC(=O)[C@@H](C)SC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)c1 96506614 GBLIRQRVNITLRH-HAFIMRKLSA-N 475.545 5.338 0 40 JKAB CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C1=O 100251737 QQJAOWZHNWOEHA-IJEQNIMCSA-N 475.544 5.287 0 40 JKAB O=C1/C(=C\Nc2cccc(Oc3ncc(C(F)(F)F)cc3Cl)c2)CCN1c1ncccn1 100408529 WGKVNTSLZPJQBY-QBFSEMIESA-N 461.831 5.069 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1 101187089 NUSLVQVAMIDFEU-FKBYEOEOSA-N 452.432 5.065 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(O)=C2[C@@H]1c1cccnc1 101395979 RWEXTGKKDCBDJB-ZTOMLWHTSA-N 465.597 6.949 0 40 JKAB COc1c(Cl)cc(Cl)cc1[C@@H]1C2=C(O)CC(C)(C)CC2=Nc2ccccc2N1C(=O)C(C)C 102880963 KYEAEKQVGDCJTJ-HSZRJFAPSA-N 487.427 7.451 0 40 JKAB C[C@@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SC[C@H](O)c1ccccc1 102891166 MZFWZNQBKZTBII-CVCLPOFHSA-N 467.610 5.819 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2 104285352 YBVJSZXPJXFFJG-SILNSSARSA-N 464.521 5.531 0 40 JKAB O=C1S/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)N1Cc1ccccc1 106681175 AXAKVVOGNPQXKJ-QRQIAZFYSA-N 474.585 7.079 0 40 JKAB CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1Br 106700140 AFZXJQUPTVDLFS-IUXPMGMMSA-N 487.202 6.391 0 40 JKAB Cc1ccc(OCCN2C(=O)S/C(=C\c3cc(Br)cc(Cl)c3O)C2=O)cc1 106781189 SCYQWAVMKRQDOJ-SXGWCWSVSA-N 468.756 5.232 0 40 JKAB CCOc1cc(CNc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 107027366 UZVGIEPIFJIERG-UHFFFAOYSA-N 481.217 7.346 0 40 JKAB C[C@@H](NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl)C12CC3CC(CC(C3)C1)C2 107896801 BJILMTQJEXJNOH-IURGJNOSSA-N 467.487 6.417 0 40 JKAB CCOc1cc(C(=O)Nc2cccc3ccccc23)cc(I)c1OCC 107996695 IWXJRLUUYABMKI-UHFFFAOYSA-N 461.299 5.494 0 40 JKAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(NC(=O)c4ccco4)c3)o2)cc1C 108087158 GHUGNYDAQHKYJK-UHFFFAOYSA-N 459.527 5.536 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CC[C@@H](C)CN4)[C@@H](C)[C@@H]32)C1 118918250 JOQMJOQWYFDNSH-MNTDSAFUSA-N 457.699 5.938 0 40 JKAB CC(=O)[C@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@H]2CC12OCCO2 118939963 CSGPPACKYFYUOT-AHXSSTPBSA-N 472.754 7.666 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)N1Cc1ccc(F)cc1 214196612 XRTMPURIWHNUIK-SSDVNMTOSA-N 488.367 6.948 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 214889610 YNFBSYOJKIHKSV-LPYMAVHISA-N 470.377 6.809 0 40 JKAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cccn3-c3cccc(Br)c3)N21 222707140 YHYCIEJFNGMAJJ-MAODMQOUSA-N 453.409 5.614 0 40 JKAB Cc1ccc(CN(c2ccc(C(=O)Nc3nnc(-c4ccc(C)cc4)s3)cc2)S(C)(=O)=O)cc1 222768402 WVOOWPUIDCGDRY-UHFFFAOYSA-N 492.626 5.040 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1 222792902 FAKCUBRRMPASRN-XMMPIXPASA-N 469.412 5.312 0 40 JKAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C 222951599 DHEJRKKXABPRAB-RPWUZVMVSA-N 453.055 6.224 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223313279 OBUJSSMCOXNZOX-RXFWQSSRSA-N 497.466 6.091 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 223314749 XZPJTKMRRCYNQI-HXUWFJFHSA-N 451.394 5.094 0 40 JKAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 223361653 ZEWZJMGMBLKSCE-FQEVSTJZSA-N 453.435 5.170 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 223373777 AUHBOKYQLWKEPR-CUBQBAPOSA-N 488.697 5.783 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 223376869 AIWCQHKKXAAHJA-OAHLLOKOSA-N 471.812 5.359 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(OC)cc1 223414142 LNRJBGJHDAIZBK-FIPFOOKPSA-N 472.629 5.101 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)c(C)c1 223461117 FLAXYDUIMGDULG-ABYGYWHVSA-N 486.656 5.545 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1C 223480652 ORVGHCKJFLBPLT-LBNVMWSVSA-N 486.656 5.545 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(Cl)c1 223649957 XHUUQJQSQBQGGY-FQRUVTKNSA-N 497.466 6.091 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 223893798 PAZISWPKCVPYFK-QFIPXVFZSA-N 483.867 6.303 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccccc2Oc2ccccc2)cc1 223967408 VDNJHSZRVNJCQG-MOHJPFBDSA-N 454.482 5.490 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Cl)c2)N1c1ccc2c(c1)OCO2 224006359 WYDKRLNLDXJNMG-ZEQRLZLVSA-N 474.973 5.432 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)cc1 224235513 JUSVOSDCDQKXIA-AREMUKBSSA-N 463.021 5.357 0 40 JKAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)cc1 224255010 SKJUUCMTQWAJGS-RPBOFIJWSA-N 469.566 5.614 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)c1 224313001 LSSCDCTVVOJINL-RPBOFIJWSA-N 468.582 5.364 0 40 JKAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 224357555 HBTLDULWJXWJKJ-VWLOTQADSA-N 495.088 5.987 0 40 JKAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n(-c2ccccc2)c1C 224450321 FFDFTDFRAKPABS-CLJLJLNGSA-N 456.590 6.114 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 224489320 KHHKLKKBFQWKPC-JOCHJYFZSA-N 465.396 5.541 0 40 JKAB O=C(NCCSC1CCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224547350 NDNHIFHRLDFEML-DEOSSOPVSA-N 475.079 5.520 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccc(C)c(C)c1 224624630 KUIGVUMNGMUBEC-UHFFFAOYSA-N 462.565 5.383 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1C(C)C 224634006 FPMAWHWSFZRTFG-IZLXSDGUSA-N 482.653 7.050 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 224785857 NQXKNXXGENBUSP-NDEPHWFRSA-N 489.059 5.972 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 224837022 BJGXOEVTLYUOGW-HSZRJFAPSA-N 493.475 5.877 0 40 JKAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224840602 BHZHTXYTYBYQLM-HXUWFJFHSA-N 454.586 5.194 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224869686 WCZQPYAFURZOCV-JOCHJYFZSA-N 499.866 5.914 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224941934 KCYSIGPHOVIGEI-UHFFFAOYSA-N 453.723 6.677 0 40 JKAB CCCCc1ccc(NC(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)cc1 224955760 BCMRPLHSWPXYLI-UHFFFAOYSA-N 475.386 7.366 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 225127932 AKBIKAVYYJLBHY-UXHICEINSA-N 461.071 5.853 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)CSCc3ccc(Br)cc3)ccc21 225133792 BCGRSCULUGZOME-UHFFFAOYSA-N 451.411 5.278 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 225327407 GXUNHJYBZIOBEQ-OAQYLSRUSA-N 465.421 5.323 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 225572074 FQJBISNEMTYXLY-QHCPKHFHSA-N 485.411 5.067 0 40 JKAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccccc1-c1ccccc1)S(C)(=O)=O 225600704 SKRKQTBHGQJWAD-UHFFFAOYSA-N 456.995 5.500 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225606974 RUXIYLKHJAOHTB-RBISFHTESA-N 491.075 6.584 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)c1 225652292 KWOHVEOIGLWLJP-SXOMAYOGSA-N 499.615 5.321 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)ccc1O[C@H](C)CC 225764066 ZLVFVMQVOHBAIS-GOSISDBHSA-N 457.998 6.535 0 40 JKAB CCSc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225789949 FTACXWWAWRJYEV-UHFFFAOYSA-N 491.059 5.678 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 226017060 RDEDYMORKNCSTA-QGZVFWFLSA-N 489.424 5.162 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 226088538 HMVMVLKGNUQPLQ-INIZCTEOSA-N 499.858 5.013 0 40 JKAB CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2Br)c(Br)c1 226341332 QFUFXRSPNKWLKN-BQYQJAHWSA-N 474.576 6.020 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=O)N(c4ccc(Cl)cc4)[C@@]2(C)Oc2ccccc23)c(C)c1 257173122 DELOWZFYOCRPBT-UMFSSWHCSA-N 461.949 5.591 0 40 JKAB O=C(CN1CCC[C@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1ccc(Br)cc1 257263270 LPBNHYRLKQSIOR-INIZCTEOSA-N 473.392 5.008 0 40 JKAB Cc1ncsc1-c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)ccn1 257287743 PRIBBSJOBXAAAG-IBGZPJMESA-N 479.005 5.766 0 40 JKAB Cc1cccnc1CN1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 257294966 QWLKBSPWZSBOJC-UHFFFAOYSA-N 457.618 5.100 0 40 JKAB O=C(c1cccnc1-c1cncs1)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257320240 VVWZFUURPRABSZ-LJQANCHMSA-N 450.951 5.415 0 40 JKAB CCCOc1ccccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c(CC(C)C)c1 257340237 ZFDWSTSZMVISTK-UHFFFAOYSA-N 486.033 6.113 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc2c1CC[C@H](C(C)(C)C)C2 408599952 PKWWKXFUEOCKAI-AWEZNQCLSA-N 488.700 6.416 0 40 JKAB Cc1c(/C=C(\Sc2nc3ccccc3o2)C(=O)O)c2ccccc2n1Cc1ccc(F)cc1 408631601 AAWKRNAAFVXEOH-OYKKKHCWSA-N 458.514 6.496 0 40 JKAB CCc1nc(S/C(=C/c2ccc(-c3cc(Br)ccc3Br)o2)C(=O)O)n[nH]1 408633473 YVKAWXGKDZMUBC-RIYZIHGNSA-N 499.184 5.370 0 40 JKAB Cc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 408661732 CEFMHMCBLGYBHI-UHFFFAOYSA-N 466.921 5.341 0 40 JKAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 408696076 ZSSRNJPBQACOOS-JOCHJYFZSA-N 493.412 5.899 0 40 JKAB Cc1cccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)c1C 408698151 LMTQUIOSHFXUGD-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nn2-c2cccc(Cl)c2C)c1 408698417 NPRWBMDBRIWAGK-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1NC(=O)CC 408698482 QCFDFIKWOLKWNV-UHFFFAOYSA-N 465.575 5.362 0 40 JKAB COc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)c2ccccc12 408801604 UVOKNPXCHHQLHW-ZCVXJRQFSA-N 457.619 6.902 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C1=O 409008839 LZIUGFHYSPMUCO-QLPFJNHISA-N 482.989 5.639 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1Cl 409101575 YLDOAWPZAODMMR-UHFFFAOYSA-N 489.815 6.625 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3ccccc32)cc(Br)c1OCc1cccc(Cl)c1 409114913 RICCIPVRIAWEFF-ODLFYWEKSA-N 484.777 6.573 0 40 JKAB Cc1ccc(COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Br)cc1 409115825 HQHICHRXESZWEV-UHFFFAOYSA-N 474.398 7.741 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(C)cc1 409121796 WOCZTANVHQNFRL-UHFFFAOYSA-N 474.000 8.031 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccc(C)cc2)C(C)C)n1CC 409134022 OJKUFJMIJLVPKC-HSZRJFAPSA-N 479.650 5.027 0 40 JKAB Fc1ccc(COc2c(Br)cc(CNc3ccccc3Cl)cc2Br)cc1 409178339 MKFIESDUAZNQSI-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1Cl 409180649 XPYSWIWIXFSOFD-STOJIQEYSA-N 458.989 6.897 0 40 JKAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C1=O 409215471 ZNUMQXZCIPTFTG-WORIPGKHSA-N 475.566 5.797 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 409317033 OFTJMJHYYYSIRX-UHFFFAOYSA-N 482.911 5.501 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc3ccccc23)c(Cl)c1)c1ccccc1 409379785 ZVASRRJYTWUFDT-SFHVURJKSA-N 495.000 5.550 0 40 JKAB CCn1ncc(-c2csc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)n2)c1C 643551668 DWIKGLAIXHXMCL-UHFFFAOYSA-N 486.519 6.461 0 40 JKAB CCCn1c(SCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)nc2ccc(F)cc2c1=O 669560082 AOAPLINUDDQUJZ-UHFFFAOYSA-N 480.443 5.187 0 40 JKAB Cc1ccccc1CN1CCC(N2C(=O)NCCCc3ccccc3[C@H]2c2ccccc2)CC1 2037978190 GRZAODQLZDMYGS-GDLZYMKVSA-N 453.630 5.707 0 40 JKAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(C(=O)NC[C@@H]2OCCc3ccccc32)cc1 658297 RUNYZOIWHGPFJS-PMERELPUSA-N 490.603 5.891 0 40 JKAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3Br)o2)sc(C)c1C 915432 QQRCTOMSMJMCBB-UHFFFAOYSA-N 496.408 5.085 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccccc2)cc1 976364 HLUFYKVRILHJSZ-UHFFFAOYSA-N 456.571 5.235 0 40 JKAB Cc1nc(SCC(=O)Nc2ccccc2Br)c2c3c(sc2n1)C[C@H](C)CC3 1326143 JNMIPNIZDAYLJS-LLVKDONJSA-N 462.438 5.618 0 40 JKAB Cc1ccccc1[C@H](C(=O)NCc1ccccc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 1331586 XPMWCKGGPFPQIO-HHHXNRCGSA-N 472.585 5.829 0 40 JKAB COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1 1331710 MNALBBYYOLGTGG-MUUNZHRXSA-N 484.621 5.699 0 40 JKAB CCOc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)cc1 1332149 MWEMYOJFCCSYRM-SANMLTNESA-N 484.531 5.350 0 40 JKAB Cc1cc(C)cc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccccn2)c1 1336208 JNESNCKCAXKENC-AREMUKBSSA-N 461.631 5.526 0 40 JKAB COc1ccc(CNC(=O)[C@H](c2ccco2)N(C(=O)Cc2cccs2)c2ccc(C)cc2C)cc1 1353953 GZSXLAQKZBYAOG-MHZLTWQESA-N 488.609 5.600 0 40 JKAB COc1ccccc1NC(=O)N(Cc1ccc(Cl)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1371198 NCMISQGHDZFLGB-UHFFFAOYSA-N 475.976 6.041 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@@H](C)C3 1377319 NXDZKTMDHCMQGE-CQSZACIVSA-N 453.633 5.741 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)c1 1382307 RIHPHIYYNOTTIG-UHFFFAOYSA-N 456.873 5.964 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(Br)cc3)c12)Nc1ccccc1F 1911910 BEHFXPHCFCCPIS-UHFFFAOYSA-N 474.380 5.991 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(I)cc1 2056750 TYDVKSFWAPFZEO-UHFFFAOYSA-N 456.308 5.820 0 40 JKAB CC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc12 2061260 DUIMAIWFWXLQEX-UHFFFAOYSA-N 483.929 5.992 0 40 JKAB Cc1c(OC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12 2095506 WHCNCCJGQQSKRR-RUZDIDTESA-N 485.536 5.940 0 40 JKAB biogenic CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCC3=CCCCC3)CC(=O)N21 2109803 FTYAYTYVSJSSOD-SVEHJYQDSA-N 483.612 5.142 0 40 JKAB biogenic CCOc1ccc(-n2c(SCc3cccc(Cl)c3)nc3sc(C)c(C)c3c2=O)cc1 2143104 OGAMMEOZPGMLPO-UHFFFAOYSA-N 457.020 6.408 0 40 JKAB COc1ccc(/C=C/C(=O)N2c3ccccc3[C@@](C)(c3ccc(C)cc3)CC2(C)C)c(OC)c1 2298819 HPWQKTIMJAGQPA-XRHMZQPDSA-N 455.598 6.547 0 40 JKAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)s3)o2)cc1 2494212 IXHRNNGPTOTQGJ-UHFFFAOYSA-N 497.042 5.007 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1cccs1 2627902 ARANZKAJTXPKAF-UHFFFAOYSA-N 466.636 5.241 0 40 JKAB Cc1ccc(OCc2n[nH]c(SCc3nc4scc(-c5cccs5)c4c(=O)[nH]3)n2)cc1 2663583 NPOOUIWQGMJXIW-UHFFFAOYSA-N 467.601 5.011 0 40 JKAB CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cccc4C)n2)Cc2ccccc2O3)cc1 2691144 FAXFGXQIDFWMAM-UHFFFAOYSA-N 497.620 6.586 0 40 JKAB CCOc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2OC)n2ncnc2N3)cc1OC 2707343 NJFCJSPWDJUSOJ-KAYWLYCHSA-N 482.540 5.254 0 40 JKAB CSc1ccc([C@@H]2C3=C(Nc4ncnn42)c2cc(Cl)ccc2O[C@H]3c2cccs2)cc1 2707457 UOXHVAGFGXXPDF-YADHBBJMSA-N 465.003 6.275 0 40 JKAB O=C(CCc1ccccc1)NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12 2721212 AWUCZSFGOPWNIK-UHFFFAOYSA-N 479.443 6.439 0 40 JKAB CCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)cc1 2724398 WSVSKBNJHRRCHN-QHCPKHFHSA-N 465.347 5.032 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc(=O)n(-c2ccc(F)cc2)/c(=N/c2ccc(F)cc2)s1 2727861 IKEUOXNVITYQRH-NFFVHWSESA-N 469.900 5.315 0 40 JKAB COc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc(OC)c1OCc1ccccc1C 2739894 MWHNELWTOFEGHA-CIAFOILYSA-N 463.917 5.589 0 40 JKAB Cc1cccc(-n2nc3c(c2NC(=O)c2cc(Br)ccc2Cl)CSC3)c1C 3008334 WJQAHJSBOYUEME-UHFFFAOYSA-N 462.800 5.904 0 40 JKAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc2c(c1)c1ccccc1n2CC 3248756 XNCBPBCJJCKYAV-UHFFFAOYSA-N 473.392 5.776 0 40 JKAB Cc1sc(NC(=O)c2oc3ccccc3c2CSCc2ccccc2)nc1-c1ccccc1 3309767 OYTXUTCRXMTTKH-UHFFFAOYSA-N 470.619 7.550 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2Cc2ccccc2)cc1 3311951 FKJBKKJULCSYMK-UHFFFAOYSA-N 499.640 5.121 0 40 JKAB Cc1ccc(N2C(=O)/C(=C\Nc3ncnc4sc5c(c34)CCCC5)c3ccccc3C2=O)c(C)c1 3371634 XBZAVHOBPVMKJF-STZFKDTASA-N 480.593 5.827 0 40 JKAB O=S(=O)(/C=C/c1ccccc1)Nc1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1 6144556 ZYQVARWELCUGNT-OUKQBFOZSA-N 498.320 6.673 0 40 JKAB Cc1sc2nc([C@H](C)OC(=O)CSCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1C 8825613 OHPOYFXXTRGUES-JTQLQIEISA-N 457.404 5.446 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1cccc(Br)c1 8832246 PGTKSAFQWYMCEK-UHFFFAOYSA-N 463.951 5.235 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc2c3c(cccc13)CC2 8833076 IHGWBYLZZJTPGK-UKTHLTGXSA-N 493.415 7.032 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)c(O)c2)cc1 8833335 GQCLKYCEVGFJKS-UHFFFAOYSA-N 475.570 5.733 0 40 JKAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(OCc3ccccc3)cc2)N1Cc1ccco1 8845657 RQQKBIBEEGFQSP-NDEPHWFRSA-N 477.520 5.700 0 40 JKAB COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c4cc5c(C)c(C)oc5c(C)c4oc3=O)c2c1 8877686 VEKZMOBFIIXXLD-UHFFFAOYSA-N 486.568 5.554 0 40 JKAB biogenic Cc1cccc(C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)c1 8900834 UKESXGWMMXGEQG-ZRDIBKRKSA-N 491.374 7.466 0 40 JKAB O=C(Nc1nc2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2s1)c1ccco1 8902672 WIRGWPXEDMKGHM-UHFFFAOYSA-N 476.739 5.810 0 40 JKAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1 9064976 VOWVHWAPQDPOBZ-MDWZMJQESA-N 456.571 5.848 0 40 JKAB CCC[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1C)c1ccccc1 9222617 COBWWKIGZSEYKT-JOCHJYFZSA-N 457.603 5.387 0 40 JKAB Cc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)n1 9282580 FIWWTWVLQYCRQE-HXUWFJFHSA-N 481.733 5.662 0 40 JKAB CC(=O)Nc1ccc2c(CSc3nc(C)nc4scc(-c5cccs5)c34)cc(=O)oc2c1 9284439 FGEHJKRJAMWFDD-UHFFFAOYSA-N 479.608 6.085 0 40 JKAB C[C@@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc2ccccc2c1 9335609 OOWHXARGDGTFNJ-NHCUHLMSSA-N 485.657 6.087 0 40 JKAB Cc1cccc(NC(=O)c2c(-c3ccc(F)cc3)c3c4n(c(-c5ccc(Cl)cc5)cn24)CCCC3)c1 9346157 MOWHNCRGUSAJQF-UHFFFAOYSA-N 498.001 7.764 0 40 JKAB CN(Cc1nc2ccccc2s1)C(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 9376760 BAHVLUAQUXQFIY-NTCAYCPXSA-N 498.029 5.422 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2ccc(Cl)cc2Cl)c2ccccc12)NC1CCCC1 9394634 TUAFVIODWLOKRX-UHFFFAOYSA-N 490.456 5.529 0 40 JKAB Cc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccc(Br)cc3)C2)cc1 9438778 GZASNMYEVHSLJW-QHCPKHFHSA-N 469.404 5.606 0 40 JKAB COc1ccc([C@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9451655 DZHRGOWOZHZNEK-SFHVURJKSA-N 457.269 5.155 0 40 JKAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(OC(F)F)cc3)=NN12 9461781 MXUAEZSFZFSINL-HXUWFJFHSA-N 492.364 5.406 0 40 JKAB Cc1nc(-c2ccccc2)nc2sc3c(=O)n(Cc4c(Cl)cccc4Cl)cnc3c12 9485642 KZROHWGCPSXPRV-UHFFFAOYSA-N 453.354 5.732 0 40 JKAB CCCOc1ccc(CN(CCC)C(=O)c2nn(CCC)c(=O)c3ccccc23)cc1OCC 9494988 XKPDOYHHYFKZRV-UHFFFAOYSA-N 465.594 5.046 0 40 JKAB O=C(CCCc1ccccc1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12 9518540 HYWRMCLWUQEUTA-UHFFFAOYSA-N 456.498 5.418 0 40 JKAB CC1(C)Cc2c(sc3c2c2nc(-c4ccccc4)nn2c(=O)n3Cc2ccccc2Cl)CO1 9576100 WCAZIUPEEJDHDB-UHFFFAOYSA-N 476.989 5.326 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4)c3C)no2)cc1OC 9597861 RUTPUPCZFDZHJS-UHFFFAOYSA-N 466.925 5.126 0 40 JKAB COc1ccc(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2ccc(Cl)cc2)cc1 9599140 OQZZIRHZNBVAMS-UHFFFAOYSA-N 456.011 5.972 0 40 JKAB COc1ccc(-c2cc(=O)c3cc(NC(=O)c4ccc(Br)cc4)ccc3o2)cc1 9660255 CWUFFCPKCSPWJM-UHFFFAOYSA-N 450.288 5.483 0 40 JKAB biogenic O=C(CNC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1)Nc1ccccc1Br 9884506 JQKQGMBTUPBLAB-UHFFFAOYSA-N 476.330 5.140 0 40 JKAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1 9892122 ALAZETUQDWNJDY-SFHVURJKSA-N 487.625 6.922 0 40 JKAB CCOC(=O)C1CCN([C@@H](c2cccc(F)c2)c2c(NC(C)=O)sc3c2CCCC3)CC1 9971612 CLDKSZAZIURUJZ-QHCPKHFHSA-N 458.599 5.089 0 40 JKAB COc1cc(C(=O)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc(OC)c1OC 10001411 NJKZBKPUSXTJFO-UHFFFAOYSA-N 468.513 5.160 0 40 JKAB COc1cc(C(=O)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc(OC)c1OC 10041354 FGAAJNJDSKSAFB-UHFFFAOYSA-N 454.482 5.926 0 40 JKAB CCCN1C(=O)[C@@](O)(CC(=O)c2c(C)cc(C(C)(C)C)cc2C)c2cc(Br)ccc21 10058811 OJIXJVVOBRVYNE-RUZDIDTESA-N 472.423 5.581 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N2CCC(c3ccccc3)=N2)n1C1CCCCC1 10214851 UVCKCTKIGVTPHD-UHFFFAOYSA-N 475.618 5.188 0 40 JKAB COc1ccc(N(CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1Cl 10433837 LQLQRJILGRYLDY-UHFFFAOYSA-N 499.338 5.206 0 40 JKAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(SC)sc3c2)cc1 11617220 DRYQOGSZSPZQIZ-UHFFFAOYSA-N 463.650 5.081 0 40 JKAB COc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)ccc1OCc1ccccc1 12194507 LWCKSRPSLLQXBB-PDDLMNHVSA-N 462.549 6.517 0 40 JKAB Cc1ccc(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccco4)c3c2N)cc1C 12250437 KWKOQULHUIPNCL-UHFFFAOYSA-N 473.985 7.328 0 40 JKAB CC1(C)Cc2c(c(-c3ccccc3)nc3oc4c(=O)n(CCc5ccccc5)cnc4c23)CO1 12324365 IMHHWZAGMPQMJS-UHFFFAOYSA-N 451.526 5.299 0 40 JKAB COc1cccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2F)c1 12476034 UDELOYWUDUQYFG-HHHXNRCGSA-N 494.632 5.657 0 40 JKAB O=C(CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12)Nc1cccc(Cl)c1Cl 12486840 AWBKUYRGBNBNRA-UHFFFAOYSA-N 474.800 6.988 0 40 JKAB O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)Nc1ccccc1Cl 12493996 CEEODBYNHZSQBK-UHFFFAOYSA-N 450.951 5.083 0 40 JKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCc1cc(=O)oc2cc(O)ccc12 12546296 UFGKEDYOWODBJO-UHFFFAOYSA-N 474.969 6.605 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 12624645 VYWYGURKQZQMAJ-UHFFFAOYSA-N 471.312 5.002 0 40 JKAB COc1ccc(C(=O)c2c(NC(=O)Nc3ccc(Cl)c(Cl)c3)sc3c2CC[C@@H](C)C3)cc1 12634023 XHLKZNHSXWXRMN-CYBMUJFWSA-N 489.424 7.063 0 40 JKAB Cc1cccc(-n2c(S[C@@H](C)C(=O)c3cc(C)ccc3C)nnc2-c2c[nH]c3ccccc23)c1 12679836 GOCTYDUTHITMPT-FQEVSTJZSA-N 466.610 6.704 0 40 JKAB CC[C@H](c1nnc(SCc2csc(-c3ccsc3)n2)n1Cc1ccccc1)N(C)C 12791702 JCLFOBFTLGSSMD-LJQANCHMSA-N 455.678 5.816 0 40 JKAB CCOc1cc(/C=C/C(=O)Nc2ccc(F)c(F)c2F)ccc1OCCOc1ccccc1 13038601 IHCOKJWQEQFJBJ-UKTHLTGXSA-N 457.448 5.612 0 40 JKAB CC(C)c1ccc(-c2noc(COC(=O)COc3ccc(C4SCCCS4)cc3)n2)cc1 13075172 WDRFGLLPGCQTPM-UHFFFAOYSA-N 470.616 5.851 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2ccccc2c1=O 13097859 ZBCGVKFOSRLWGQ-UHFFFAOYSA-N 477.589 6.092 0 40 JKAB COc1ccc(C2=NN(C(=O)CNc3ccccc3N3CCCCC3)[C@H](c3ccco3)C2)cc1 13121224 GUGBRMLJWSHOOH-VWLOTQADSA-N 458.562 5.068 0 40 JKAB COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3cc(C(C)(C)C)ccc3C)cc2)cc1 13134067 LVQXZZATMVYYFG-UHFFFAOYSA-N 466.603 5.032 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)Cc3coc4ccc5ccccc5c34)ccc21 13134688 BRAFQVYFZPXASP-LJQANCHMSA-N 490.559 6.827 0 40 JKAB Cc1ccc(-n2c(CSc3ccc(Cl)cc3)nnc2SCc2nc3ccccc3[nH]2)cc1 13212259 GYLNSXPBNROJQU-UHFFFAOYSA-N 478.046 6.690 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13499639 DKIMAOSSPUGSFN-RUZDIDTESA-N 476.669 5.923 0 40 JKAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2ccc(C)cc2)c(OC)c1 13503507 GVJPLSPUMKEHKD-AREMUKBSSA-N 476.573 5.361 0 40 JKAB CCOc1cc([C@@H]2CC(O)=Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1O 13681996 WCXKWMTYKOSBPQ-IBGZPJMESA-N 455.518 5.174 0 40 JKAB O=c1n(Cc2c(Cl)cccc2Cl)c2sc3c(c2c2nc(-c4cccnc4)nn12)CCCC3 13689843 RMVZJOSXCNQHAC-UHFFFAOYSA-N 482.396 5.402 0 40 JKAB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 13776678 VVNRXHLRZKJTDX-VEXUSMLFSA-N 463.405 5.309 0 40 JKAB CCOc1ccc(NC(=O)c2ccccc2-c2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc1 13811059 NMOXFKUHGFFDKI-UHFFFAOYSA-N 475.501 5.080 0 40 JKAB O=C1CCCN1c1cccc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)c1 14142375 PAJINDJIDNOEGZ-UHFFFAOYSA-N 492.626 5.171 0 40 JKAB O=C(NCc1ccccc1)c1cccc(OCc2nnc(-c3ccccc3Br)o2)c1 14200785 QVVKXUMZXWKMDW-UHFFFAOYSA-N 464.319 5.008 0 40 JKAB O=C(Nc1ccc(I)cn1)c1ccc(-c2cccc(Cl)c2Cl)o1 14272416 CYFFNBBFSPVVTC-UHFFFAOYSA-N 459.070 5.505 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc2nn(-c3ccc(Cl)cc3)nc2cc1C 14272743 DVGOCWCLHQOJEK-UHFFFAOYSA-N 461.736 5.950 0 40 JKAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)ccc1C 14361534 XAKSDHBHWMIFCI-UHFFFAOYSA-N 480.508 5.557 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1C 14399102 VXSWMXBOCRLURI-UHFFFAOYSA-N 458.967 5.084 0 40 JKAB CC(C)CCNC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1cccs1)C(=O)NCCC(C)C 15911074 VIQHNUASOREATL-UHFFFAOYSA-N 478.662 5.309 0 40 JKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(SCc4c(F)cccc4Cl)ncnc32)cc1Cl 16758082 UXAUIWBBXJLNNW-UHFFFAOYSA-N 494.422 8.134 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc(Br)cc3)CC2=O)cc1 16902435 INUJETCMUAWFIZ-SFHVURJKSA-N 476.374 5.376 0 40 JKAB COc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3Cc3ccco3)c(C)o2)c(OC)c1 16991604 QROSBTDUHHDYEQ-UHFFFAOYSA-N 489.553 5.311 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1Br)c1cccc(Cl)c1 17207340 LZAKTCUMWBSYFE-UHFFFAOYSA-N 489.782 5.590 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c(Cl)c2)c1 17209381 WFQVZSLJXDKBBO-UHFFFAOYSA-N 473.385 6.098 0 40 JKAB Cc1cc(C)cc(OC(=O)c2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)c1 17988186 KRMMYGGJFIBYNM-QYVRTBTHSA-N 499.566 5.919 0 40 JKAB O=C(C[C@@H]1C(=O)N(C2CCCCC2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 19817423 KAGXZJKVICUJDO-HXUWFJFHSA-N 456.468 5.304 0 40 JKAB CCCCc1ccc(NC(=O)C[C@@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936219 GOGJADBYMYYTPK-SANMLTNESA-N 480.630 5.428 0 40 JKAB CN(c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)S(=O)(=O)c1ccccc1 19937838 HFOXLQQWKJLWKD-UHFFFAOYSA-N 498.910 5.201 0 40 JKAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(C)c(-c3ccccc3)s2)cc1 20337326 ATGLAISJGOTTTR-NRFANRHFSA-N 468.644 5.929 0 40 JKAB CCCCc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1 20449729 WRUMASLETNFSKS-GOSISDBHSA-N 466.578 5.561 0 40 JKAB Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccccc3)C2)cc1 20491379 JJNDZQDBMDYEGU-IZZNHLLZSA-N 496.636 5.790 0 40 JKAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)Nc3cccc(Cl)c3Cl)ccc21 20766457 RNPCVWIENYGBJY-UHFFFAOYSA-N 495.815 6.041 0 40 JKAB c1ccc(-c2cc3ccccc3n2CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 22454850 MRPSPSPDANQOPE-UHFFFAOYSA-N 485.675 7.106 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)C2=O)cc1 22574835 AZXBQVAOYVVEFW-JOCHJYFZSA-N 464.974 5.254 0 40 JKAB CN(C)C(=O)CSc1ccccc1C(=O)NCCCN1c2ccccc2Sc2ccccc21 24646585 QCSWJMFRZWZFDE-UHFFFAOYSA-N 477.655 5.290 0 40 JKAB Cc1cc(NC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)ccc1Br 25391404 YYBYLQWXFKDAFL-UHFFFAOYSA-N 486.413 6.116 0 40 JKAB COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 31903490 DPVSKSQBSPPLDC-FQEVSTJZSA-N 471.557 5.043 0 40 JKAB Cc1ccccc1NC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3F)sc2c1 33018368 FADOLJOGCUYXCW-UHFFFAOYSA-N 466.563 6.119 0 40 JKAB O=C(NC1CCCCC1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 33939462 IICHWYMQFMUNLQ-PDJLYPKISA-N 482.455 7.632 0 40 JKAB CC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CC[C@H]1C 33955770 FVYDVAOTXPELMH-SPRAOHHPSA-N 453.623 6.338 0 40 JKAB biogenic CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Oc2ccc3ccccc3c2)c1 34690663 FHOBYXQSQUIUTA-UHFFFAOYSA-N 451.931 5.538 0 40 JKAB COc1ccc2c(c1)c(C(=O)CN1CCN(c3cccc(C)c3C)CC1)c(C)n2Cc1ccccc1 34847956 PWAYUNAFCIEWSI-UHFFFAOYSA-N 481.640 5.628 0 40 JKAB CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C 35000721 KWAMDQVQFVBEAU-ZMELMZMWSA-N 450.575 5.418 0 40 JKAB biogenic,in-vitro O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S 35039834 BLKPKFXZLYOFJM-UYRXBGFRSA-N 499.411 5.184 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)ccc1Cl 44885702 JSJVAUZMSJHERD-UHFFFAOYSA-N 493.368 5.142 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)c2ccccc2)cc1 44899711 MYSAHTAVZXZKIR-MUUNZHRXSA-N 484.621 5.932 0 40 JKAB CCc1ccc(Cn2c(=O)c3sccc3n3c(SCc4ccccc4Cl)nnc23)cc1 45924577 LMEYNJOGDHGDGD-UHFFFAOYSA-N 467.019 5.662 0 40 JKAB COc1ccc(-c2noc(-c3cn(-c4ccc(Cl)cc4)c(=O)c4ccccc34)n2)cc1OC 67245404 PGFUKLTYAPNDMA-UHFFFAOYSA-N 459.889 5.378 0 40 JKAB COc1ccccc1Cn1c(SCc2ccccc2C(F)(F)F)nc2ccccc2c1=O 67258458 QOHLILUUHDWDNH-UHFFFAOYSA-N 456.489 5.765 0 40 JKAB Cc1ccc(Cn2c(SCC(=O)Nc3cc(Cl)ccc3C)nc3ccsc3c2=O)cc1C 67689988 PQOKXJKFVUSCFJ-UHFFFAOYSA-N 484.046 5.816 0 40 JKAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)NCCc2ccc(Cl)cc2)cc1 71328052 HHIYTTGHMHWCPH-UHFFFAOYSA-N 472.054 5.548 0 40 JKAB Cc1nc(-c2ccc(Br)cc2Cl)nn1CN1CCC(c2nc3ccccc3o2)CC1 72272273 DBAHSUZYJGCYNO-UHFFFAOYSA-N 486.801 5.648 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H](C(C)C)CC[C@]4(C)CC[C@]23C)C1(C)C 79669726 OARSBVJBXGMAEH-OZDORTEPSA-N 470.782 8.676 0 40 JKAB CCCOc1ccc(NC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)cc1OCCC 96817414 YKYVYUZDDNJLDI-RELWKKBWSA-N 473.533 5.148 0 40 JKAB Cc1ccc(C(=O)[C@@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)c2ccccc2)cc1 100150335 HFOMDZFZZQCRJR-QGDZQMKYSA-N 475.338 5.532 0 40 JKAB C[C@@H]1[C@@H](NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)CCC[C@H]1C 102247488 JMAJSYOEYREZQO-JLHGSKIFSA-N 494.064 6.102 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 102706271 IWVMXDZNASXNLL-DSITVLBTSA-N 489.358 6.198 0 40 JKAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@H]1C=C[C@@H]3[C@]34C=C[C@]13c1c(ccc3ccccc13)CC4)C2 104293902 AMTKVMCNGZUYCT-YWABCXRPSA-N 491.635 5.458 0 40 JKAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 104385944 CMFBUDJRUJPXQM-HZZNHICKSA-N 488.840 6.784 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2cccc3ccccc23)C1=O 106724847 CFIHSNCVTMIZTQ-QQXSKIMKSA-N 453.563 7.017 0 40 JKAB COc1cc(CNc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 107030314 KWHMVSLNSAMDFF-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB C=C[Sn](C=C)(Oc1cccc2cccnc12)Oc1cccc2cccnc12 195998116 DDASWQGZVMLOSU-UHFFFAOYSA-L 461.109 5.133 0 40 JKAB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)O)C(C)C)C2=O)cc1OC 222167635 ORKOCJWKQFMWQK-CTKMQQPKSA-N 493.691 6.133 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 222822879 QMAWMZQYSYHVLT-CQSZACIVSA-N 455.813 5.521 0 40 JKAB C[C@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 222924130 QQWVXDUIJNOLKI-IBGZPJMESA-N 497.060 5.676 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1C(C)C 223301232 SJXROGAFYLIZMD-NRFANRHFSA-N 494.657 6.036 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 223377968 PXBZJDYUSOEGCP-HNNXBMFYSA-N 487.880 6.073 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1C 223480762 ORVGHCKJFLBPLT-LSYYVWMOSA-N 486.656 5.545 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 223496014 PNKJAFKYLCZXCB-HXUWFJFHSA-N 451.394 5.094 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223698116 GBALOQPFPUCUEZ-RNWIMVQKSA-N 488.647 5.876 0 40 JKAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2cccc3cccc1c23)[C@H](C)C(=O)NC1CCCC1 223785118 GWRBKISPYLZMNA-JOCHJYFZSA-N 497.639 5.365 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(OC)c2)cc1 223828449 NKKVOCXWWRNGFR-IZZNHLLZSA-N 470.598 5.457 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 223855109 KBUYCHWZPVQBPM-NRFANRHFSA-N 451.394 5.096 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 224008639 FTUSSDNMHLRKCI-MRXNPFEDSA-N 481.851 6.056 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cccc(C)c3)o2)c1 224255154 UDXPRENEDGKGGF-JWQCQUIFSA-N 469.566 5.614 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(OC)c2)cc1 224344630 KYJLUWDUIQMPLE-IZZNHLLZSA-N 454.599 5.620 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224351805 ZIMXIFOCOSARGM-KRWDZBQOSA-N 467.462 5.583 0 40 JKAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(C(C)C)cc1 224361358 DOHRCSNBAFMELL-KAYWLYCHSA-N 468.626 6.181 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 224384268 IUBGFMPSLJOEIR-OAHLLOKOSA-N 471.812 5.215 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1Cc1cccnc1 224422690 QIFGOPUVBFRUBO-RPBOFIJWSA-N 457.578 5.259 0 40 JKAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(C)cc2)o1 224562882 BEYFOYIFLFJHDV-RPBOFIJWSA-N 473.623 6.320 0 40 JKAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 224612503 GRADUQSDCBGIAI-PKTZIBPZSA-N 491.414 5.518 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224644183 BRUDQNHGBCEZOM-LJQANCHMSA-N 459.055 5.439 0 40 JKAB CCCCOCc1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)ccc1OCC 224732228 GOBFQUHPSCITTJ-UHFFFAOYSA-N 465.977 6.539 0 40 JKAB Cc1ccccc1CN(C(=O)CCc1ccc(C(C)C)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224788738 UDHKPPPRANYMGO-SSEXGKCCSA-N 484.684 6.216 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224868901 BANDPDVEPPNLJO-GOSISDBHSA-N 491.459 5.801 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1Cl 224948839 DACYJFRJTWAEAU-GOTSBHOMSA-N 461.978 5.106 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1)S(C)(=O)=O 224951358 JUFRIDKECKYHOP-UHFFFAOYSA-N 477.630 5.204 0 40 JKAB O=C(Nc1ccc2c(c1)OCO2)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224953151 ACAHESGCBIVLGO-UHFFFAOYSA-N 463.287 5.752 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1C1CCCC1 225023416 QQCIHLRQGNCEHP-VXKWHMMOSA-N 467.436 5.550 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)N1C1CCCC1 225027731 NCPBYSVMOYFKJU-FCHUYYIVSA-N 458.414 6.564 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1OCC 225061108 YKVTXUSHQOQZIO-UHFFFAOYSA-N 468.575 5.154 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 225130176 RHJCLUBDSDJONN-QHCPKHFHSA-N 493.500 6.342 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(CC)c2C)cc1OC 225183880 OTFWYMXIZIERDI-JWQCQUIFSA-N 477.634 5.054 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 225350686 NOQGBVOBOVFDDE-VSGBNLITSA-N 497.668 5.903 0 40 JKAB CCOC(=O)c1cccc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)c1C 225534784 MDAHAZDZYJRYJU-UHFFFAOYSA-N 452.551 5.376 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225606511 UFCFFRPKZPKNSO-WMZHIEFXSA-N 459.030 5.366 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 225630765 QPLNLDNETBRPPO-KKSFZXQISA-N 495.845 5.203 0 40 JKAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225741596 QNCVIHBUTUWDET-MHZLTWQESA-N 472.629 5.095 0 40 JKAB Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 225844907 GUYVQYXVIGIMNW-UHFFFAOYSA-N 461.370 5.306 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@H](C[C@H]3c3ccccc3)[C@H]2C1=O 226919882 BRAHJNKJDAYHON-AMPSTKLESA-N 484.983 5.830 0 40 JKAB CCCCOc1cccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)c1 254821968 UKSMSPOERKFDJT-UHFFFAOYSA-N 492.604 5.489 0 40 JKAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)N(CCO)Cc4ccccc4)ccc3O2)cc1 257242531 ICZHBIZTZYECMG-PMERELPUSA-N 457.614 5.310 0 40 JKAB CC(=O)N(c1ccccc1)[C@@H]1COC2(CCN(C(=O)C3(c4ccc(C)cc4)CCCCC3)CC2)C1 257275598 NPZSJOODYSIMKO-MHZLTWQESA-N 474.645 5.400 0 40 JKAB Cc1c(Cl)cccc1S(=O)(=O)NC(=O)c1cccc(Br)c1OCc1ccccc1 257280888 OMUUSMORUNKNMM-UHFFFAOYSA-N 494.794 5.109 0 40 JKAB O=C(c1cccc(Cn2cncn2)c1)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257301081 RWXJMWZINKFPCA-VWLOTQADSA-N 491.517 5.308 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1cc(Cl)cc(Cl)c1 408609658 PMUHZCWKZFNHHF-UHFFFAOYSA-N 475.703 5.070 0 40 JKAB CCOc1ccccc1N(CC(=O)NC1CCCCCCC1)S(=O)(=O)c1ccc(Cl)cc1 408621451 RXXRFCCSQBVETJ-UHFFFAOYSA-N 479.042 5.163 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2Cl)c2cccc(OC)c2)cc1 408628062 SJZJMNPOUKMDRS-UHFFFAOYSA-N 452.359 5.406 0 40 JKAB CCCc1nc(S/C(=C\c2ccc(OCc3cccc4ccccc34)c(OC)c2)C(=O)O)n[nH]1 408631372 ICGFJDNIGJCLJX-HAHDFKILSA-N 475.570 5.716 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3ccc(Cl)cc3)nn2-c2ccc(Cl)c(Cl)c2)c1 408693644 BKFQPHGZVNNZMV-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 408695474 VNGJFCWCLJPFRA-QFIPXVFZSA-N 493.412 5.899 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1nc(-c2ccc(F)cc2)n(-c2cc(Cl)ccc2C)n1 408698018 LBEBQWWEWUMSAC-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@H]12 408719932 HQUSENUNBNJUOF-TVNKHIRZSA-N 491.587 5.801 0 40 JKAB Cc1ccccc1-n1nc(C(=O)Nc2cccc(Cl)c2Cl)cc1-c1ccc(-c2ccccc2)cc1 408724421 KBDKQYYYDKIJPM-UHFFFAOYSA-N 498.413 8.074 0 40 JKAB Cc1cccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)N4CCCC4)cc3s2)c1 408750380 MDJZAJBDOQRCQA-UHFFFAOYSA-N 487.650 6.385 0 40 JKAB CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C3CCCC[C@H]3[C@]2(O)C(F)(F)F)cc1 408958559 YYVVXVWNQJXSTO-YKSBVNFPSA-N 460.496 5.031 0 40 JKAB Cc1cccc(CN(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 408970723 CPVISYHGDVKTGK-UHFFFAOYSA-N 471.022 5.601 0 40 JKAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(OC)c2)C1=O 409009148 BRRQCWSFLKWFCH-SLDJAQPHSA-N 489.977 5.224 0 40 JKAB CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C1=O 409011192 MRZYYSRDDBUFKA-ONDHQXCVSA-N 493.366 5.705 0 40 JKAB Cc1ccc(COc2ccc(/C=C3\SC(=O)N(CCOc4ccc(F)cc4)C3=O)cc2)cc1 409051401 LTTKLMMUTMCJDB-JLPGSUDCSA-N 463.530 5.828 0 40 JKAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1Cl 409063696 BBSGQERBYQMNNH-UHFFFAOYSA-N 497.831 5.154 0 40 JKAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1 409091657 RELGPNDXCZBZKR-UHFFFAOYSA-N 482.911 5.188 0 40 JKAB Cc1ccccc1OCCCn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 409125424 AFTLCHBTQSSNIH-IMRQLAEWSA-N 482.605 6.655 0 40 JKAB COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O 409175231 YGSOTZSRAJJGSB-CAOOACKPSA-N 495.782 5.095 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(Cl)cccc3Cl)C2=O)cc1Cl 409179556 SDPGLIXVXIYJRV-LZYBPNLTSA-N 455.750 5.630 0 40 JKAB COCCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O 409248006 JJJDPYNEJPBNNV-UDWIEESQSA-N 492.391 5.110 0 40 JKAB Cc1ccc(-c2n[nH]c(O)c2C(c2c(-c3ccc(C)cc3)n[nH]c2O)c2c[nH]c3ccccc23)cc1 409372284 KJYUDCLHZMICPO-UHFFFAOYSA-N 475.552 6.156 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cc(C)cc1C)c1ccc(C)c(C)c1 409389258 NXCXQSDNNLJHPV-UHFFFAOYSA-N 480.630 5.380 0 40 JKAB COc1ccc(S(=O)(=O)n2nc(Nc3ccc(Cl)cc3)cc2Nc2ccc(Cl)cc2)cc1 575442939 KOCNDTKPLNJWRX-UHFFFAOYSA-N 489.384 5.923 0 40 JKAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CC[C@@](C)(Cc2ccccc2Cl)O3)cc1 585267334 KKEILKFQYCPKKF-NDEPHWFRSA-N 477.988 5.702 0 40 JKAB CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)CN(CCC(C)C)CCCCCCCN2C(C)=O 643572853 JUFMZPJCTSQYNV-MHZLTWQESA-N 484.729 5.066 0 40 JKAB COc1cccc(-c2cc(-c3cc(Cl)ccc3OCC(=O)O)nn2CCc2ccccc2)c1OC 2037873240 ALFVSQWURMKVOY-UHFFFAOYSA-N 492.959 5.594 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1nc(-c2ccccc2)cs1 849500 WLKPESQHTPZHBR-UHFFFAOYSA-N 473.377 5.353 0 40 JKAB CCOc1ccccc1NC(=O)c1sc(NC(=O)CCc2ccccc2)c(C(=O)OC)c1C 871218 WLPSZHCYMNLWRY-UHFFFAOYSA-N 466.559 5.065 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@H]3C(F)F)cc1 900522 FAMZSKTVCMJNHM-YADHBBJMSA-N 453.537 5.653 0 40 JKAB Cc1cccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc(F)cc2)c1 923864 ZCZGCMPSNDDRLU-UHFFFAOYSA-N 478.589 5.026 0 40 JKAB CCCc1nc2ccc(NC(=O)NCc3ccccc3)cc2c(=O)n1Cc1cccc(Cl)c1 930696 SJNDWFFPWZCUSE-UHFFFAOYSA-N 460.965 5.372 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)Nc3ccccc3Cl)cc2c1 1327404 YOQOVOBIMJIAEW-UHFFFAOYSA-N 465.912 5.564 0 40 JKAB O=c1c2c(nc(SCc3ccccc3)n1CC1CCCCC1)-c1ccccc1CC21CCCC1 1821239 TTZWDCSAHTUAMK-UHFFFAOYSA-N 470.682 7.151 0 40 JKAB Cc1ccc(C)c(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)cc2)c1 1953707 YSADCQKDKYWEJQ-UHFFFAOYSA-N 451.954 5.120 0 40 JKAB CCCCSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 2069132 OENYNRAENQUYRN-OAQYLSRUSA-N 466.691 6.691 0 40 JKAB biogenic CCCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 2088457 QMESXHGMVZZDDS-CHWSQXEVSA-N 479.728 5.489 0 40 JKAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2cccs2)N1c1ccc(N(C)C)cc1 2137524 AMDRXPXNFGMJCE-QFIPXVFZSA-N 454.983 5.370 0 40 JKAB Brc1cc(Br)c(N2COc3ccc4ccccc4c3C2)c(Br)c1 2222220 FDGAHFBWZPOCAH-UHFFFAOYSA-N 498.012 6.484 0 40 JKAB Cc1ccc([C@H]2c3c(C)nn(-c4ccccc4C(F)(F)F)c3N=C3Sc4ccccc4N32)cc1 2236121 JVHZDHAYCCXOTL-QHCPKHFHSA-N 476.527 7.211 0 40 JKAB CSc1nc(SCC(=O)Nc2ccccc2)c2sc3nc(C(C)C)c4c(c3c2n1)CCCC4 2255965 UEVMGTLOPQRHHC-UHFFFAOYSA-N 494.711 6.694 0 40 JKAB CSC1=NC2=NC3=C([C@H](c4ccc(C)cc4)N2N1)[C@@H](c1ccc(F)cc1)Oc1ccc(Cl)cc13 2256854 UMOVCSXIKXGVQR-BJKOFHAPSA-N 490.991 6.282 0 40 JKAB CCc1ccccc1Nc1nc(Nc2ccccc2CC)nc(N2CCc3ccccc3C2)n1 2292899 WMFXFRXNTNRCAX-UHFFFAOYSA-N 450.590 6.046 0 40 JKAB COCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)c2ccccc2)c1C 2625482 AEGZAEXINPGHQE-IBGZPJMESA-N 475.614 5.046 0 40 JKAB COc1cc(CC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc(OC)c1OC 2628813 HSARTMKSEMDNPB-UHFFFAOYSA-N 453.347 5.324 0 40 JKAB O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1 2669422 UIJSAYOSNFPPOZ-FNORWQNLSA-N 457.304 6.711 0 40 JKAB COc1ccc2c(Cl)c(-c3nnc(SCC(=O)c4ccc(Cl)cc4)n3C)sc2c1 2696140 FZCXDEPYWVYENQ-UHFFFAOYSA-N 464.399 5.987 0 40 JKAB Cc1cc(C)cc(NC(=O)COc2cccc3c2CCN(Cc2ccc(Br)cc2)C3=O)c1 2716229 NRNWNEHGFAVUPN-UHFFFAOYSA-N 493.401 5.282 0 40 JKAB O=C(N[C@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 3012149 APLQHKFABMHWHP-CQSZACIVSA-N 474.034 6.321 0 40 JKAB in-vivo COc1ccc(OC)c(NC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)c1 3012782 JMIJLCXVSSCFFB-XLIONFOSSA-N 460.456 5.121 0 40 JKAB O=C(N[C@H](COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)c1ccccc1)c1ccccc1 3139607 QOLLJIZFJSIJDJ-SXOMAYOGSA-N 479.532 5.240 0 40 JKAB CCCCc1ccc(N[C@@H](CC(=O)c2ccc(Cl)cc2)c2ccc(Br)cc2)cc1 3170616 XTYDPGPFZBUPRV-DEOSSOPVSA-N 470.838 7.871 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccc(N2C(=O)CCC2=O)cc1 3186026 ZCKBSYSWEHIUIB-UHFFFAOYSA-N 487.606 5.809 0 40 JKAB COc1cc(NC(=O)C2=C(N3CCOCC3)/C(=C/c3ccc(Cl)cc3)CCC2)cc(OC)c1OC 3218983 QGCAXZFUCZREKC-XDJHFCHBSA-N 499.007 5.158 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O 3292590 XASOGULPMYTKHE-UHFFFAOYSA-N 483.307 5.223 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c2ccc(C)cc2)cc1 3311960 JMMGFOXSCYKRIL-DEOSSOPVSA-N 470.352 5.507 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)c4c[nH]c5ccccc45)c4ccccc4n3)ccc2c1 3345999 KYHMQQXOULTCJS-UHFFFAOYSA-N 486.527 6.585 0 40 JKAB O=C(c1c[nH]c2ccccc12)[C@@H](Sc1nnc(Nc2ccccc2F)s1)c1ccccc1 3363733 FCOMOQQJPCVANQ-QFIPXVFZSA-N 460.559 6.618 0 40 JKAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccccc2)c1C 3370557 KSXIIMYZIMAHGI-IBGZPJMESA-N 490.629 5.544 0 40 JKAB Cc1ccc(Nc2nc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccc(F)cc3)C4=O)cs2)cc1 3443748 NYRZRMUSYPCKAJ-UHFFFAOYSA-N 487.512 5.492 0 40 JKAB CC(C)(C)c1ccc(C2=NCC(=O)N(CC(=O)NC3CCCCC3)c3sc4c(c32)CCCC4)cc1 6075385 BAHNIWMMEWWODW-UHFFFAOYSA-N 491.701 5.557 0 40 JKAB COCCN(C(=O)COc1ccc2ccccc2c1)c1nc(-c2cc(OC)ccc2OC)cs1 6904812 BDXHZJOWVAXWMC-UHFFFAOYSA-N 478.570 5.039 0 40 JKAB COc1ccc(-c2cc(-c3cccs3)nc3sc(C(=O)Nc4c(C)cccc4C)c(N)c23)cc1 8451231 XLZJIBYKBFNQLQ-UHFFFAOYSA-N 485.634 7.152 0 40 JKAB S=C(Nc1ccc(Nc2ccccc2)cc1)N1CCC(n2nnc(-c3cccs3)n2)CC1 8694575 SUPJFBGTDQPEMS-UHFFFAOYSA-N 461.620 5.179 0 40 JKAB Cc1ccc(OCCCCn2c([C@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)cc1 8752298 JICHONOASXVLPX-QHCPKHFHSA-N 453.586 6.033 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1Cl 8899322 PCGCXCZVBMSHAI-UHFFFAOYSA-N 475.759 7.333 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21)c1ccc(-c2ccccc2)cc1 8927772 VHMPWVSYHZMHNA-GDLZYMKVSA-N 451.497 5.500 0 40 JKAB Nc1c(C(=O)NCc2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c12 9010280 MBCWPAVXGDIORG-UHFFFAOYSA-N 469.997 6.796 0 40 JKAB O=C(c1cccc(Cl)c1)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CCS(=O)(=O)C1 9130258 DRBXRKIDBGMYLQ-IBGZPJMESA-N 464.370 5.083 0 40 JKAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc2oc(-c3ccccc3C)nc2c1 9189826 RNPXGSIOILNGTQ-UHFFFAOYSA-N 465.962 5.657 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1Cc1ccc(F)cc1Cl 9233290 ZXKRYPVKOPBFFE-VCHYOVAHSA-N 480.369 7.113 0 40 JKAB O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 9242298 SXWAORLWHBDNHT-UHFFFAOYSA-N 481.533 6.059 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 9307650 KMYREOVOFRFLNB-UHFFFAOYSA-N 459.590 6.654 0 40 JKAB CCOc1ccc2ccccc2c1C(=O)Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12 9344147 GDIOITCVNBTFDF-UHFFFAOYSA-N 468.484 6.628 0 40 JKAB C[C@H](c1ccccc1)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(F)cc2)n(C)c2ccccc12 9355557 IOGOJCBCDWQWDH-KEEVHDRGSA-N 460.552 7.291 0 40 JKAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)[C@H](CC)c3ccccc3)scc12 9381603 IGRNIMOGYJDPLX-GOSISDBHSA-N 495.988 5.410 0 40 JKAB Clc1ccc2c(c1)C1=C([C@@H](c3ccccc3)O2)[C@@H](c2ccc(Br)cc2)N2N=CNC2=N1 9461769 HJCNNKDNSZARKL-DHIUTWEWSA-N 491.776 5.907 0 40 JKAB C[C@@H]1CSC(N(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c2ccc(Cl)cc2)=N1 9464455 ZMXQBWFXTFOQLX-MRXNPFEDSA-N 474.973 5.177 0 40 JKAB CN(Cc1ccco1)C(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 9495291 VKLBJCVFPMJMPI-UHFFFAOYSA-N 497.418 5.100 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)c3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1OC 9509217 WANXZZBPKVWBSZ-CQSZACIVSA-N 482.508 5.045 0 40 JKAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 9536171 FRASYDJRIJGSNE-JTSKRJEESA-N 468.598 5.508 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C(=O)N(C)C)c3ccccc3)n2CCc2ccccc2)cc1 9603195 ROSPJZLUORYEQX-XMMPIXPASA-N 472.614 5.118 0 40 JKAB O=C(O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2cccc(Br)c2)cc1 9679105 RLZAHBVOLFWUOJ-QFIPXVFZSA-N 474.314 5.287 0 40 JKAB COc1ccc(-n2c(C)nnc2SCC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)cc1 9788957 SYTCKRQCJYERBL-SFHVURJKSA-N 458.587 5.221 0 40 JKAB COc1ccc(-c2cc(NC(=O)c3cccnc3SCc3cc(C)on3)ccc2OC)cc1 9792743 SRAHQPZOONAPTQ-UHFFFAOYSA-N 461.543 5.607 0 40 JKAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)c(OC)c3)c3ccc(CC)cc3c2=O)cc1 9855830 RFFZPVOCFUCTOV-UHFFFAOYSA-N 498.579 5.013 0 40 JKAB Brc1ccc(N2[C@@H](c3ccccc3)c3c(ccc4ccccc34)O[C@@H]2c2ccccc2)cc1 9968619 AFGSOPHWGPTKBA-XZWHSSHBSA-N 492.416 8.290 0 40 JKAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1F)c1cc(Cl)cc(Cl)c1 10300419 ONPLTEBSWDNZEA-UHFFFAOYSA-N 497.375 5.284 0 40 JKAB Cc1cc(C(=O)NCCSCc2cccc(Cl)c2)ccc1NS(=O)(=O)c1ccccc1 10314375 SQLWLYWPTPJULU-UHFFFAOYSA-N 475.035 5.112 0 40 JKAB CC(C)Cn1c(SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)nc2ccccc21 11489863 LFRKSLQRUZBMOC-UHFFFAOYSA-N 498.052 5.925 0 40 JKAB COc1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)c(OC)c1 12274496 HJNTUCPHRNMGHO-UHFFFAOYSA-N 489.919 5.307 0 40 JKAB CC1=C(C)[C@H](NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]32)N(C[C@@H]2CCCO2)C1=O 12345150 SOKAJMCFNYVCHY-VHEUPOIISA-N 478.721 6.094 0 40 JKAB CCCCSc1ccc(NCCC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 12410836 GPZYWFLJYNFIBY-UHFFFAOYSA-N 482.671 6.373 0 40 JKAB O=C(NC1CC1)c1cccc(N[C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c1 12636794 ZRZPMKHFNVRIPR-QFIPXVFZSA-N 487.909 6.043 0 40 JKAB CCCOc1ccc(C=C(C(=O)Nc2ccccc2F)C(=O)Nc2ccccc2F)c(OCCC)c1 12658515 UELPYAYCXFFQQI-UHFFFAOYSA-N 494.538 6.203 0 40 JKAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cc(C)ccc4C)=NN32)c(C(=O)O)c1OC 12661118 RXRYPKODTJHOKM-LVXARBLLSA-N 458.514 5.261 0 40 JKAB biogenic COc1cc(CC(=O)Nc2cc(-c3cccc(C)c3)nn2Cc2ccccc2)cc(OC)c1OC 12790242 IULRRKMBDRJESY-UHFFFAOYSA-N 471.557 5.114 0 40 JKAB CC(C)(C)c1ccc(OCc2ccc(C(=O)N3CCC[C@H](c4nnc5ccccn45)C3)cc2)cc1 12790364 IKNDIRNNEVFTPG-QHCPKHFHSA-N 468.601 5.626 0 40 JKAB CSCc1nnc(SCC(=O)N(Cc2ccc(F)cc2)C23CC4CC(CC(C4)C2)C3)o1 12922694 WFQULDKVTWXNAB-UHFFFAOYSA-N 461.628 5.161 0 40 JKAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1 13017135 UBZSWFLEPLAUPN-UHFFFAOYSA-N 477.611 5.003 0 40 JKAB Cc1nc(-c2ccc(CNC(=O)c3cccnc3SCc3c(C)noc3C)s2)cs1 13114239 APIFLEUYEJCOID-UHFFFAOYSA-N 456.618 5.402 0 40 JKAB O=C(COc1ccccc1C(=O)Nc1nc(-c2ccccc2)cs1)Nc1cccc(C(F)(F)F)c1 13148428 OMTVKYFJLCJUKX-UHFFFAOYSA-N 497.498 6.099 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495134 JAVXMZIAHKRAPY-AREMUKBSSA-N 486.620 5.100 0 40 JKAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2C)c1OC 13497842 OTFWAIMHGQPBGG-SANMLTNESA-N 492.641 5.450 0 40 JKAB Cc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc32)cc1 13583714 KKNNCHVAZOHGMX-UHFFFAOYSA-N 474.504 5.408 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3c(F)cccc3Cl)[C@H]2C(=O)N1c1ccccc1C(F)(F)F 13811371 KZPNSPAEJZSXQI-QHAWAJNXSA-N 490.840 5.549 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 14155249 AZQQZPQUFZCUKS-UHFFFAOYSA-N 454.857 5.412 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2cc(Cl)ccc2Cl)cc1 14155416 HHUNAUXCCLCPRC-UHFFFAOYSA-N 491.440 6.259 0 40 JKAB CCSc1nnc(NC(=O)c2cc(Br)c(OCc3ccccc3)c(OC)c2)s1 14239249 KIZYERAAVJBPEJ-UHFFFAOYSA-N 480.409 5.253 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1Cl 14270442 CUYLEJUIAONHMU-UHFFFAOYSA-N 457.342 5.632 0 40 JKAB O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccc(Cl)cc1Cl 14275414 YZTXWPKFGLTBAA-UHFFFAOYSA-N 475.788 6.317 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 14277930 GBGGTXAOXLFYKH-UHFFFAOYSA-N 482.150 7.369 0 40 JKAB COc1ccc(-c2nnc([C@H](C)Sc3ncnc4scc(-c5ccc(F)cc5)c34)o2)cc1 14640334 KSVJKDSGIFTICY-ZDUSSCGKSA-N 464.547 6.409 0 40 JKAB Cc1cccc(-n2c(SCc3nc4cc(Cl)ccc4c(=O)[nH]3)nnc2-c2c[nH]c3ccccc23)c1 14674672 KYFDTQUMKPSGBC-UHFFFAOYSA-N 498.999 5.906 0 40 JKAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1ccnn1Cc1ccc(Cl)cc1Cl 14800580 WAJXZGBWWPZLNC-UHFFFAOYSA-N 475.763 6.118 0 40 JKAB C[C@@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 15088318 RRQLZHDWQOBZEW-OAHLLOKOSA-N 458.572 5.058 0 40 JKAB CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1 15987010 AXINUMMHRTZAJP-MLGOLLRUSA-N 499.431 5.175 0 40 JKAB Cc1cc([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc2c1C(=O)N(c1ccc(Cl)cc1)C2=O 16282031 UIZDEHLYXXWMFT-IBGZPJMESA-N 479.319 5.150 0 40 JKAB Cc1cccc(NC(=O)Cn2nc(CNc3cccc(Cl)c3C)n(-c3ccccc3)c2=S)c1 16769476 UUJJJKJICOWCCP-UHFFFAOYSA-N 478.021 5.924 0 40 JKAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NCCC(c1ccccc1)c1ccccc1 17297370 BKKGQRPGCFCKGR-UHFFFAOYSA-N 453.542 5.043 0 40 JKAB CC(=O)c1cccc(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)c1 17951980 HEEMKRICDATROE-HYARGMPZSA-N 450.416 5.548 0 40 JKAB O=C(Nc1s/c(=N\c2ccccc2)n(Cc2cccnc2)c1-c1ccccc1)c1ccco1 19898556 WDXAZRSVRFGTKZ-SGEDCAFJSA-N 452.539 5.738 0 40 JKAB CCn1c2ccccc2c2cc(CN3CCN(C(=O)COc4ccc5ccccc5c4)CC3)ccc21 20081841 YLNMUMRGVNTJBI-UHFFFAOYSA-N 477.608 5.691 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 20143134 HHZPHDKJINLWCP-UHFFFAOYSA-N 450.716 5.424 0 40 JKAB O=C1c2cc3ccccc3nc2N[C@@H](c2ccccc2Br)N1c1cccc(Cl)c1 20533941 MCBWPAJUPMRQHJ-JOCHJYFZSA-N 464.750 6.422 0 40 JKAB CC(C)Oc1cccc(-c2nc3c4c5c(sc4ncn3n2)CN(Cc2ccccc2)CC5)c1 20566123 GARUJBSLPKUFBX-UHFFFAOYSA-N 455.587 5.352 0 40 JKAB CCCSC1=NC2(CCN(C(=O)Nc3cc(Cl)ccc3OC)CC2)N=C1c1ccccc1 20578564 HAQJXLXJWLTNDM-UHFFFAOYSA-N 471.026 5.717 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCC(c2nc3ccccc3o2)CC1 20721173 FKROAEIGPGRYCT-HXUWFJFHSA-N 454.324 5.077 0 40 JKAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccnc1Nc1ccc(OC(F)(F)F)cc1 22072915 HODQRADDVRWPHX-UHFFFAOYSA-N 457.330 5.875 0 40 JKAB COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCc1ccccc1Cl 22110605 NDHQHJNSNUISGU-UHFFFAOYSA-N 482.993 5.601 0 40 JKAB O=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1cccc(OCc2ccccc2Cl)c1 22255465 KPFSFCOSMFJUQS-UHFFFAOYSA-N 454.313 5.552 0 40 JKAB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)o2)cc1Cl 22535837 WERBPQWVZPGNHQ-WYMLVPIESA-N 453.929 7.104 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)c2ccccc2)cc1 22745124 IQGKHJNASVNYLG-UHFFFAOYSA-N 487.408 5.892 0 40 JKAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cccc3c(Br)cccc23)cc1 22747193 ODCZOEXRTXAIFA-UHFFFAOYSA-N 489.369 6.021 0 40 JKAB COc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(-c3nc(-c4ccccc4)cs3)n2)c(OC)c1 22820604 CBTXTFHLACGJJH-UHFFFAOYSA-N 499.592 6.364 0 40 JKAB O=C(C1CCCC1)N1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1 23057474 UOULNQFPTIFKSD-UHFFFAOYSA-N 469.614 5.259 0 40 JKAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(COc2ccc3ccccc3c2)o1 25274771 HAZUYTBCPORGGC-UHFFFAOYSA-N 457.486 5.707 0 40 JKAB CSc1ccc([C@@H](Nc2ccccc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1 26770852 ZGZBJTHYRMUYLF-RUZDIDTESA-N 458.652 7.541 0 40 JKAB O=c1/c(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)sc2nc(/C=C/c3ccc(F)cc3)nn12 27023219 CWYATUKAFGZEQX-RILVCTJFSA-N 484.339 5.575 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(Cl)cccc3Cl)nnc2-c2ccncc2)c(C)c1 27753233 YFLOHACVPXVRNL-UHFFFAOYSA-N 484.412 5.984 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4=O)cc3)ccc2Cl)c(C)c1 30873101 LOCBACSBBPEHOQ-UHFFFAOYSA-N 498.004 5.137 0 40 JKAB CCCOc1ccc([C@@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2CCc2ccccc2)cc1 32593700 GHDPITZSVQRGAP-MUUNZHRXSA-N 465.597 5.972 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3cccc(-c4nc(-c5ccc(C)s5)no4)c3)no2)cc1 32594157 DGUWWABGXRWRBI-UHFFFAOYSA-N 458.499 5.689 0 40 JKAB CCc1nnsc1N(Cc1ccc(Br)cc1)c1ccc(Br)cc1 32611840 BDIIEJDPBXLGKE-UHFFFAOYSA-N 453.203 5.964 0 40 JKAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccnc1Sc1ccccc1Cl 32999616 DXGXJVVBLUPDBX-UHFFFAOYSA-N 461.921 5.265 0 40 JKAB CCOc1ccc(NC(=O)CSc2nccnc2N2CCC(Cc3ccccc3)CC2)cc1 33170158 GVZIJWBABOIJAN-UHFFFAOYSA-N 462.619 5.065 0 40 JKAB CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(SCc3cccc(C)c3)nnc12 33256648 XKQHCHONDIZGNN-UHFFFAOYSA-N 489.645 5.117 0 40 JKAB CCOc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 34745166 XATOVRSFCTYALF-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)Nc1ccc(C)c(Cl)c1 35371934 ORJJXERADAGZDI-UHFFFAOYSA-N 470.960 5.308 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(Cl)cc1)C(c1ccc(C)cc1)=N2 35372807 VMZQDGZLYYTVMD-UHFFFAOYSA-N 455.027 5.034 0 40 JKAB O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)[C@H]1CC(=O)N(Cc2ccccc2)C1 35385715 AMUTZXPOLRPNSO-SFHVURJKSA-N 470.598 5.157 0 40 JKAB Cc1cc(C)cc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4cccc(Cl)c4C)nc23)c1 35425391 STOFOARKUGGPCX-UHFFFAOYSA-N 487.947 5.054 0 40 JKAB O=C(Nc1ncc(Cl)cc1Cl)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 36612986 KSQAYGJSCKIAJE-UHFFFAOYSA-N 451.269 6.104 0 40 JKAB COC(=O)c1c(C)[nH]c(C(=O)Nc2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)c1C 40139124 QULRZMQGZVMDRD-UHFFFAOYSA-N 455.433 5.036 0 40 JKAB Fc1ccc(CSc2ncc(-c3ccc(Cl)c(Cl)c3)n2-c2cccc(Cl)c2)cc1 44087415 QYLGOQMWQUPJPC-UHFFFAOYSA-N 463.792 7.931 0 40 JKAB CCCCOc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4ccc(C)c(C)c4)no3)ccn2n1 44166508 LOVOTKCZCSCLGP-UHFFFAOYSA-N 469.545 5.057 0 40 JKAB COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1Cl 44884788 KWPSSTVMXNQTAR-UHFFFAOYSA-N 451.331 5.055 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2c(sc3ncccc32)c1=O 48988266 RKWGIBMECPZWDY-UHFFFAOYSA-N 452.605 5.154 0 40 JKAB O=C(Nc1cccc(Oc2cc([C@@H]3CCCNC3)nc(-c3ccncc3)n2)c1)c1cccc(F)c1 57775116 ATTNUGICEVMYBH-HXUWFJFHSA-N 469.520 5.189 0 40 JKAB COc1cc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)ccc1OCc1ccc(Cl)cc1 59143868 AHRFMRZZPNJWEX-UHFFFAOYSA-N 483.955 6.723 0 40 JKAB Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ccc(C(C)C)cc3)[C@@H]2c2ccc(F)cc2)cc1 64558237 MPAWLOAXFHZYCS-HSZRJFAPSA-N 465.546 5.589 0 40 JKAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1ccccc1Cl)O2 64985504 AGLMGEBLFNJVQN-HSZRJFAPSA-N 485.005 5.233 0 40 JKAB Cc1ccc(Cc2cnc(NC(=O)/C=C/c3cc4cc(Br)ccc4o3)s2)cc1C 67339914 MAGVMQGXAYBFBQ-SOFGYWHQSA-N 467.388 6.511 0 40 JKAB CCCCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 72328665 UHCOHNFFTUSPBS-UHFFFAOYSA-N 494.639 5.803 0 40 JKAB Cc1ccc(Sc2ccc(/C=C3/C[C@@H](C)Cc4c3nc3ccccc3c4C(=O)O)cc2[N+](=O)[O-])cc1 95950285 ILJNXFZPVIYGPE-CTBJKRMSSA-N 496.588 7.424 0 40 JKAB O=S(=O)(Nc1ccc(Br)cc1Cl)c1ccc(Br)c(C(F)(F)F)c1 98072862 RBKCKNUNZNQCGC-UHFFFAOYSA-N 493.526 5.685 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cc5ccccc5nc4Cl)[C@H]3C2=O)cc1 101031093 ZQMYTSYIOLXNNG-SGNDLWITSA-N 469.928 5.248 0 40 JKAB CCOc1ccc(NC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(Cl)cc5)nc-4c3c2)cc1 101282290 SFFCITISJJIWHN-UHFFFAOYSA-N 458.905 5.123 0 40 JKAB CC(C)(C)c1ccc([C@H]2CC3=Nc4ccccc4N(C=O)[C@@H](c4cccs4)C3=C(O)C2)cc1 101397886 ARRPKFNIJJIOLD-PPHZAIPVSA-N 456.611 7.226 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1ccc(C)cc1 106680493 UNHFSISKGNVHML-JLPGSUDCSA-N 473.550 5.849 0 40 JKAB S=C(c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1)N1CCCCC1 108932253 BBPSOTMBXKTLSR-UHFFFAOYSA-N 459.236 6.496 0 40 JKAB CCCOc1ccc(NC(=O)C[C@@H](C)CC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1 199423839 JXBHBGWFCABCOV-HXUWFJFHSA-N 471.601 6.597 0 40 JKAB CCn1c2ccccc2c2cc(NC(=O)CCCC(=O)NC34CC5CC(CC(C5)C3)C4)ccc21 199423982 IEKYWHBKUBKAAK-UHFFFAOYSA-N 457.618 6.008 0 40 JKAB CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC(C)C)cc1OCC 222402688 LKAICFOYGMSMEF-XMMPIXPASA-N 468.638 5.057 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 222543556 SYEGEPHTZQSKHB-XMMPIXPASA-N 485.024 5.098 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 222702552 KUWCNCFIMQIPED-OAQYLSRUSA-N 465.421 5.321 0 40 JKAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc2ccccc2c1 222774448 BEDWIJMKRPOOCN-UHFFFAOYSA-N 482.964 5.144 0 40 JKAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)s2)c1 222986851 WMHIPDIBQJGWPN-UHFFFAOYSA-N 482.612 5.051 0 40 JKAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1)c1ccc(OC)c(C)c1 223015702 YNZMBLOCICVVHU-JOCHJYFZSA-N 487.021 5.647 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 223018756 VNQUJEYAZPBEGZ-OAHLLOKOSA-N 469.840 5.911 0 40 JKAB Cc1ccc(CNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)CCc2ccccc2)cc1 223066604 YOJCNVLINGMHQE-WJOKGBTCSA-N 490.647 5.884 0 40 JKAB C[C@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCC2 223191434 RONRIBLZHSCDBL-SFHVURJKSA-N 483.033 5.286 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cccc(C)c1 223252426 PYABJRWYRACCLZ-RTBURBONSA-N 491.495 5.323 0 40 JKAB CCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223339185 KQAYOOBNJKYKTM-DEOSSOPVSA-N 455.385 5.790 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223348053 IYZPBIQRNDRXJR-OAQYLSRUSA-N 479.448 5.711 0 40 JKAB CC(C)(C)c1ccc(OCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1 223649999 XFNNVQSJUWXQPM-UHFFFAOYSA-N 484.684 6.248 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223863367 AHANDKARPYVWRB-HNNXBMFYSA-N 471.812 5.359 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 224043414 TUTZRRPVMCXKMT-OAQYLSRUSA-N 477.048 6.194 0 40 JKAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccc(Cl)cc1 224160924 ARMFADAPFOMSGG-UHFFFAOYSA-N 471.984 6.770 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1COc1ccc(C(C)(C)C)cc1 224182126 AANSDNZMRTXIDW-UHFFFAOYSA-N 457.492 6.843 0 40 JKAB CCSc1ccccc1NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 224445336 HAOKYWCOOYKHDT-UHFFFAOYSA-N 468.644 5.634 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224476798 HRKWFRHBMNWINB-IBGZPJMESA-N 459.776 5.272 0 40 JKAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)c1 224477161 OEPNSFHLAPBHIF-XZOQPEGZSA-N 475.957 5.870 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1COc1ccc(-c2ccccc2)cc1 224557170 MSQDCKSYSJOPNC-UHFFFAOYSA-N 465.549 6.786 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1COc1ccccc1C(C)C 224566333 AOIYNUKYCSXFRJ-UHFFFAOYSA-N 486.381 6.942 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2c(F)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224735024 PVAYCQUFTUZMOR-LJQANCHMSA-N 491.072 5.887 0 40 JKAB CCOc1ccc([C@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)cc2)cc1OCC 224746983 VXAPJEGICZQTIW-IBZADVPGSA-N 462.546 5.034 0 40 JKAB COc1ccc(CSCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224761517 SLTLMMCEGCAKFI-LJQANCHMSA-N 489.081 5.448 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224821997 KCLKPEBZSRNJMC-MUUNZHRXSA-N 488.697 5.701 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)c1 224832328 OMALOADLKAQPAC-IZZNHLLZSA-N 488.613 5.336 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 224837827 ZBEWPCJADZGGIS-LJQANCHMSA-N 475.004 5.504 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SCC(C)C)s3)ccc2C)c(C)c1 224858551 JPJDNTMBLVMAHN-UHFFFAOYSA-N 490.676 5.265 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1 224902383 FOFYQKOOFVVPIF-INIZCTEOSA-N 481.395 5.378 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1Br 224921617 DKVWMGLZEXSQOZ-GOTSBHOMSA-N 490.430 5.515 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1Cl 224966087 QSXMKHQOBCUWIS-RPWUZVMVSA-N 478.980 5.851 0 40 JKAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)n1C 224984220 YXBHNOVWLXAGOK-UIOOFZCWSA-N 494.108 6.104 0 40 JKAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)cc1 225221077 QXAWKIDWWYQAGS-IZZNHLLZSA-N 489.645 5.150 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 225290728 ONCVANXSJZZKGO-GDLZYMKVSA-N 486.631 5.766 0 40 JKAB Fc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC2CCCC2)cc1 225376228 YQAAAYSRNVLNTI-WUFINQPMSA-N 498.627 6.510 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 225479434 MODHBKRYXISSGT-MUUNZHRXSA-N 474.620 5.623 0 40 JKAB O=C(Nc1ccc(OCCN2CCOCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCC1 225528930 CYRBNHWHYRRDTJ-UHFFFAOYSA-N 463.405 5.155 0 40 JKAB C[C@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1 225550942 OAJNITMLEYVVNM-NRFANRHFSA-N 455.042 6.434 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1 225582498 YHXOMLOKUOLNHC-UHFFFAOYSA-N 491.459 5.935 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 225587664 MNGQVVGCIGUGEJ-CVDCTZTESA-N 461.071 5.604 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 225616681 XAUALSWEHHXVBJ-XXBNENTESA-N 461.071 5.853 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 225637632 MWNAZMUQFNVIBB-WZONZLPQSA-N 495.516 6.588 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 225696089 PJCVNZWXBCBVNF-QVKFZJNVSA-N 485.839 5.748 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225740091 ZTUWJXZTZFCGKX-GDLZYMKVSA-N 486.656 5.566 0 40 JKAB O=c1sc2cc(S(=O)(=O)NCCCc3cccc4ccccc34)ccc2n1Cc1ccccc1 225752495 SRLAYCFWNSIPTL-UHFFFAOYSA-N 488.634 5.176 0 40 JKAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3cccc4ccccc34)cc2)S(C)(=O)=O)c1 225764540 ACXFCIIFKRQEQU-UHFFFAOYSA-N 458.583 5.675 0 40 JKAB CC(C)Oc1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)c1 257215888 CSBDRMCUVRCBBJ-VJTSUQJLSA-N 481.040 5.904 0 40 JKAB CCCOc1ccccc1-c1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)[nH]n1 257259605 KZBVHAWOJWUTGR-XMMPIXPASA-N 474.536 5.561 0 40 JKAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CCCN(C(=O)CCC3CCCC3)C2)ccc1Cl 257311749 UKVQSAFILOZVCD-MUUNZHRXSA-N 489.100 6.009 0 40 JKAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)cc1 408560471 PDAFDXYRMGVAOQ-HXUWFJFHSA-N 496.654 5.276 0 40 JKAB CCc1s/c(=N\C(=O)c2cccc3ccccc23)n(CC)c1-c1ccc(Cl)c(Cl)c1 408562088 MSDGIACCNBCFTJ-PNHLSOANSA-N 455.410 7.000 0 40 JKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1 408572234 HNSZQAYGFFJTCK-YRNVUSSQSA-N 474.394 6.390 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)/C(=C/c1ccccc1Cl)c1ccccc1 408576458 VDFALZYAOLIGLJ-HIXSDJFHSA-N 458.989 6.536 0 40 JKAB Cc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(C)c3C)cc3cc(Cl)ccc32)c(C)c1 408577922 JKSLQOYVGYESBI-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB CCn1c(S/C(=C\c2ccc(N3CCCCCC3)o2)C(=O)O)nnc1-c1ccc(Cl)cc1 408634040 RHPJRSBFVCFAQJ-CYVLTUHYSA-N 472.998 5.810 0 40 JKAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccc(Br)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408687950 VJEGSDYQISXYDN-VQTJNVASSA-N 487.781 5.001 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)nc2-c2ccc(Br)cc2)cc1 408694848 MRVUWFUBMJSGJZ-UHFFFAOYSA-N 451.299 5.397 0 40 JKAB O=C(Nc1cccc(Br)c1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1 408699678 VPCISXGTNIQUQQ-UHFFFAOYSA-N 471.717 5.742 0 40 JKAB COc1cc(/C=C2/SC(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1Cl 408813879 FUBVOGAVGDCPID-CXUHLZMHSA-N 468.756 5.356 0 40 JKAB CCOc1cc([C@@H]2C=C(c3ccc(Cl)cc3)N=C3N=CNN32)ccc1OCc1ccc(Cl)cc1 408917877 CGXZGJALKASNPI-QHCPKHFHSA-N 493.394 6.271 0 40 JKAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 408925783 PUTNSSRICLXSEK-NTUHNPAUSA-N 475.397 6.063 0 40 JKAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(F)cc1 409075663 ZSPBFHVEUWLRSE-RGVLZGJSSA-N 452.869 5.164 0 40 JKAB O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409135219 XQHYSBDESGJUBL-PWLKQHPYSA-N 473.414 6.998 0 40 JKAB O=C1S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1CC1CCCCC1 409135649 QAIXJXOLFAWLLN-ZVHZXABRSA-N 465.018 6.960 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc(Cl)c1OC 409154356 NSOBCJMHIPXNAS-SXGWCWSVSA-N 468.756 5.356 0 40 JKAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2CC)cc1 409163776 XSIKENTZPBVOOM-INIZCTEOSA-N 459.015 5.693 0 40 JKAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O 409169046 OKMGCVXJYLFBEL-JAIQZWGSSA-N 496.928 5.282 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O)Nc1cccc2ccccc12 409210983 MNZXTKDTNOIIHE-UCQKPKSFSA-N 498.516 5.473 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O 409343170 HRJSGCAURUTBDT-LZYBPNLTSA-N 465.756 5.086 0 40 JKAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2OC)C1=O 409353773 RGFRIMCEMGQDSZ-FSJBWODESA-N 483.630 5.543 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2OC)C1=O 409365776 OPIZBJUVBRWGBF-USJRDHSZSA-N 483.630 5.541 0 40 JKAB Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NC(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 519098245 VHZDKNAGFFDTKI-DCFHFQCYSA-N 497.595 5.204 0 40 JKAB COc1ccc(-c2oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3c2CC(=O)O)cc1OC 524729115 DGZSDCCGJHSWQM-UHFFFAOYSA-N 472.449 5.223 0 40 JKAB biogenic CC(C)(C)OC(=O)N1CCC(c2cncc(-c3ccc(-c4noc(C(F)(F)F)n4)cc3)n2)CC1 585266320 NRVKQPRMOQXVKD-UHFFFAOYSA-N 475.471 5.327 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(Cc3ccc(C(C)C)cc3)CC2)C(=O)N1 643579121 QORRPZQHDRUOGV-LJAQVGFWSA-N 490.732 6.729 0 40 JKAB CCN1CCCCCCN(C(=O)Cc2cccnc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643582860 CQDRELAFCIRSJY-MHZLTWQESA-N 499.655 5.179 0 40 JKAB CC(C)(C)OC(=O)N1C[C@H]2[C@H](Cc3cccc(-c4cnc5ccc(Cl)cn45)n3)CCC[C@H]2C1 2037845433 DHBQIUAMNVDZNO-WFXMLNOXSA-N 467.013 5.875 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccccc1 654637 XQJAMTTUNRFHJF-UHFFFAOYSA-N 480.973 5.336 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1 686616 WWSGPWUACLLTGM-MRXNPFEDSA-N 479.631 5.372 0 40 JKAB Cc1c(Br)ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3)n2C)c1C 687595 GHUWJIWWEXMGPP-HNNXBMFYSA-N 475.412 5.065 0 40 JKAB COc1ccc([C@H]2OC(=O)c3ccccc3N2C(=O)c2cc3cc(Br)ccc3o2)cc1 707439 YLTVCHFENDMYEY-HSZRJFAPSA-N 478.298 5.720 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2Cc2ccccc2)c1 900520 MSRRWJDEVHBVSO-UHFFFAOYSA-N 478.021 5.631 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(C(=O)Cc2cccs2)c2ccccc2)cc1 1354028 VWRQVUKXSVPKLE-HHHXNRCGSA-N 470.594 5.390 0 40 JKAB Cc1cccc(C(=O)Nc2ccccc2SC[C@H]2CSc3nc4ccccc4c(=O)n32)c1 1406141 APQFYGNTGVHQRA-SFHVURJKSA-N 459.596 5.396 0 40 JKAB Cc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Cl)cc2Cl)c(C)c1 1510977 OAXNRYPSQYZYNW-UHFFFAOYSA-N 467.352 5.553 0 40 JKAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)OCCC(C)C)ccc3c2=O)c1 1770047 LZNJOFDESAWNQH-UHFFFAOYSA-N 464.436 5.881 0 40 JKAB biogenic CCCCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@H](C(C)C)OC3 1801839 QTRWKFNRSFEWAS-FQEVSTJZSA-N 456.677 6.276 0 40 JKAB CC(C)c1ccccc1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 1953690 SEFCOLFYJMOWGN-UHFFFAOYSA-N 473.960 5.494 0 40 JKAB Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC(c2ccccc2)c2ccccc2)o1 2152439 OXXIMFGBFGZZNI-DIBXZPPDSA-N 450.538 5.307 0 40 JKAB COc1ccccc1-n1c(SCCC(C)C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2293940 FATMBZZUKPJWPS-UHFFFAOYSA-N 474.670 6.804 0 40 JKAB biogenic CCCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)C[C@H](C)CC4 2297773 JVXZCWDBCDZPOQ-CQSZACIVSA-N 454.621 5.121 0 40 JKAB CCCCCOC(=O)c1c(N)n(-c2ccc(Oc3ccccc3)cc2)c2nc3ccccc3nc12 2402193 DIXMOHXKHBKWFS-UHFFFAOYSA-N 466.541 6.295 0 40 JKAB CCc1cc([C@H](c2cccc(Cl)c2)N2CCC(C)CC2)c(NC(=O)c2ccccc2)s1 2551892 ZASGTWAGVLSTRG-DEOSSOPVSA-N 453.051 7.038 0 40 JKAB Clc1ccc(CNc2nc3c(-c4cccc(Br)c4)nnn3c3ccccc23)cc1 2713091 PODYRVNDCXOBSC-UHFFFAOYSA-N 464.754 5.973 0 40 JKAB CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2C)cc1 2717593 MWWPTDWNRQAVEE-VWLOTQADSA-N 476.642 5.950 0 40 JKAB COc1cnc(SCc2cccc(C(F)(F)F)c2)nc1Sc1ccc(Br)cc1 3133177 YHRNUMFGDHVLMT-UHFFFAOYSA-N 487.366 6.710 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(F)c(Cl)c1 3286000 IVOAZONKEKSVKN-UHFFFAOYSA-N 467.806 5.432 0 40 JKAB COCCNC(=S)Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 3351339 SZSXSKQVIZRBSX-UHFFFAOYSA-N 468.626 5.957 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(-c2ccccc2)cc1 3356545 NOHWMAGXDMKHCS-JOCHJYFZSA-N 483.431 5.606 0 40 JKAB Cc1ccc2c(CC(=O)N(c3ccc(SC(F)F)cc3)c3nc4ccccc4s3)coc2c1 3409421 BFMXGSYNXNAGMM-UHFFFAOYSA-N 480.561 7.573 0 40 JKAB Cc1ccc([C@H](C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1 3615504 LMGVRHVNXFNUDP-MUUNZHRXSA-N 453.586 5.981 0 40 JKAB CCc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2cc3sc(=O)oc3c3ccccc23)cc1 3653946 DSAQNZINRHVRSH-UHFFFAOYSA-N 490.562 5.001 0 40 JKAB CC(=O)O[C@H]1C[C@H]2[C@H]3CC[C@@]4(C)[C@@]5(C)CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H](C)C1=O 5004617 AVTQWXDHYDOGAB-UVRUFTMQSA-N 484.765 7.999 0 40 JKAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)Nc1cccc(Cl)c1 6141849 QCUANKROEAUDFV-LBPRGKRZSA-N 499.397 5.040 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2-c2ccccc2)c1C 6443208 MUWVHLBFZRGFBV-UHFFFAOYSA-N 480.593 6.141 0 40 JKAB CCOc1ccc(S(=O)(=O)N(C(=O)c2ccc(C)cc2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 8439105 GZMPXWQPANHEED-UHFFFAOYSA-N 491.565 5.687 0 40 JKAB CCc1nnc(N[C@H](c2ccc(OC)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)s1 8453399 IFDCXWPLTGEYGY-QHCPKHFHSA-N 481.514 6.571 0 40 JKAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c1 8709417 OYVNMWQPCJPNQM-XMMPIXPASA-N 485.609 5.770 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC(=O)c3ccccc3)cc2)o1 8717633 XSVIYICMPRNRIR-RPLLCQBOSA-N 450.494 6.050 0 40 JKAB COc1ccc2c(CSc3nnc(-c4ccccc4)n3Cc3ccc4c(c3)OCO4)cc(=O)oc2c1 8825824 UDAJMOFJTRILJM-UHFFFAOYSA-N 499.548 5.129 0 40 JKAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1 8831445 SMDZJHKTLHDFNE-UHFFFAOYSA-N 473.554 5.601 0 40 JKAB Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc3noc(-c4ccccc4)c3c2)cc1 8834432 LYSUZTNPEXHKKC-LITSAYRRSA-N 477.951 7.391 0 40 JKAB COc1ccc(-c2nc(C)c(-c3ccc(SCc4ccc(C(F)(F)F)cc4)nn3)s2)cc1 8875813 NEDRJDXDTUJXCF-UHFFFAOYSA-N 473.545 6.895 0 40 JKAB CCc1cc(I)ccc1NC(=O)/C=C/c1cc(Cl)cc(Cl)c1OC 8900724 LJPCKFHUONPVPR-QPJJXVBHSA-N 476.141 5.821 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@@](O)([C@H](C)C(=O)c3ccccc3)c3cc(Br)ccc32)c1 8927716 BQGRIEDGHDAOJP-WXTAPIANSA-N 478.386 5.319 0 40 JKAB Cc1ccc(C2=CSC3=NC4=C(CN(C)C/C4=C\c4ccc(F)cc4)[C@@H](c4ccc(F)cc4)N23)cc1 9076027 CVXLMFCXTSELCS-TYDKCCNCSA-N 497.614 7.014 0 40 JKAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2cc(-c3ccco3)nc3ccccc23)c1C 9125978 NWSHUXXFAJEBKW-OAQYLSRUSA-N 483.568 5.372 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC 9185369 BRVRWKUUQOQGHO-HSZRJFAPSA-N 476.492 5.841 0 40 JKAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@H]2c2ccc(Cl)cc2)cc1 9243283 GJQGJMXZHMONJW-RUZDIDTESA-N 459.933 5.232 0 40 JKAB Cc1cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)c(C)n1Cc1ccc(F)cc1 9257859 DMPDBJXJTYCGSO-HSZRJFAPSA-N 479.533 5.163 0 40 JKAB Cc1ccc(-c2c3c4n(c(-c5ccc(F)cc5)cn4c2C(=O)Nc2ccccc2)CCCC3)cc1 9304848 OLMVGBLMNOEUFW-UHFFFAOYSA-N 463.556 7.111 0 40 JKAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cccc3ccccc23)c(OC)c1 9347916 IGKNYERIRUINBP-GHPJVDHGSA-N 474.601 5.164 0 40 JKAB Cc1cc(C)cc(OC(=O)c2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c2)c1 9371806 KRMMYGGJFIBYNM-AGTZKDDFSA-N 499.566 5.919 0 40 JKAB Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1 9404528 CFARIXRTYMENOE-UHFFFAOYSA-N 463.653 6.339 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9447624 HFNSNEAGKLUZMG-OAQYLSRUSA-N 458.470 5.300 0 40 JKAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccnc1Sc1ccccc1 9492506 PKVFBNMLIOIPCL-UHFFFAOYSA-N 479.602 5.119 0 40 JKAB Cn1c(-c2ccc(F)cc2)c([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCCC2)c2ccccc21 9526145 GFPGAMLAOXZKCF-MUUNZHRXSA-N 467.544 5.152 0 40 JKAB COc1cc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)ccc1OCC(C)C 9536433 SJPBPZMMLUVJNM-UHFFFAOYSA-N 468.575 5.033 0 40 JKAB CS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(Oc4ccccc4)cc3)cs2)c1 9656521 OERARPZBYMFOGG-UHFFFAOYSA-N 450.541 5.258 0 40 JKAB Cc1ccccc1OCc1nnc(SCC(=O)N2CCC[C@@H]2c2cccs2)n1-c1ccccc1 9717084 ZXISXDICNSEBDS-OAQYLSRUSA-N 490.654 5.672 0 40 JKAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)cc4F)cs3)cc2)n1 9781885 OLDSYOXGLLRCCT-UHFFFAOYSA-N 473.530 5.040 0 40 JKAB COc1ccc2c(CC(=O)Nc3nc(-c4ccc(CC[C@@H](C)NC(C)=O)cc4)cs3)coc2c1 9862555 JRXBXLKQBQZRMW-MRXNPFEDSA-N 477.586 5.203 0 40 JKAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1 9914847 GLPSSMLSMXHJRC-UHFFFAOYSA-N 454.548 5.295 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccccc3Br)ccc2C)cc1 10314868 IEOXPUKECNGHCO-UHFFFAOYSA-N 459.365 5.119 0 40 JKAB CCCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)Cc2ccc(-c3ccccc3)cc2)n1 11854843 FFRHZMJMRGNMHD-UHFFFAOYSA-N 495.608 5.485 0 40 JKAB COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1 12419969 COJKTSQFSLKATI-LHJUMPSXSA-N 499.607 5.836 0 40 JKAB biogenic,in-vitro COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2F)cc1OC 12478821 ZHUVXOPGNROGER-VWLOTQADSA-N 480.536 5.273 0 40 JKAB O=C(CSc1nnc(CNc2cccc(Cl)c2)n1CCc1ccccc1)c1ccccc1 12496394 OKIURMQAFHVDPJ-UHFFFAOYSA-N 463.006 5.761 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)n3C3CCCC3)[C@H](c3ccco3)C2)cc1 12579283 GADSTNZDAVDQDO-QHCPKHFHSA-N 478.618 5.687 0 40 JKAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1C 12624544 IBKZENUCNDOMEC-UHFFFAOYSA-N 492.988 5.414 0 40 JKAB Cc1cc2cc(CN(Cc3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)c(=O)[nH]c2cc1C 12644667 JQEVLBUGGLCRID-UHFFFAOYSA-N 465.380 6.294 0 40 JKAB COc1ccccc1CN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)c1ccc(OC)c(OC)c1 12644684 RMLFQZXIAGTVCU-UHFFFAOYSA-N 486.568 5.013 0 40 JKAB Cc1ccc([C@H](NC(=O)COc2ccccc2C(=O)Nc2ccccc2)c2cccs2)cc1 12910970 GBUZRSNXWUOZTN-SANMLTNESA-N 456.567 5.593 0 40 JKAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2ccccc2C)C(=O)c2ccco2)cc1 13025464 XEIKGDHFIYAVPH-HHHXNRCGSA-N 474.601 5.472 0 40 JKAB COc1ccc(C(C)=O)cc1COC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1 13038215 NMJRWDLRDSPHRR-UHFFFAOYSA-N 467.518 5.125 0 40 JKAB Cc1ccc(CN(C)Cn2nc(COc3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)cc1 13070143 YVYGULMSZACDBF-UHFFFAOYSA-N 479.049 6.093 0 40 JKAB CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)C2CCN(C(C)=O)CC2)cc1 13108747 SIXNXWFQRPDRQP-UHFFFAOYSA-N 450.457 5.093 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1 13129306 UJCGGTBOGIGUDJ-QHCPKHFHSA-N 464.656 5.945 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)Nc1ccc(Cl)c(Cl)c1 13130199 KJCFNYYDAAFRFD-UHFFFAOYSA-N 491.783 6.719 0 40 JKAB COc1cc(-c2cc(C(=O)N(C)Cc3ccccc3C)c3ccccc3n2)cc(OC)c1OC 13149005 OOVZMLVGGMXDRI-UHFFFAOYSA-N 456.542 5.508 0 40 JKAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Oc3cccc(Cl)c3Cl)ccc2Cl)C1 13165142 VFMHYGVRQKSYJS-LBPRGKRZSA-N 462.782 5.287 0 40 JKAB O=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccc(F)cc4)cc3)CCCC2)cc1)c1ccc(F)cc1 13301032 GLBBSOBKCFCAFB-UHFFFAOYSA-N 498.525 7.263 0 40 JKAB CC[C@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494541 DEXUATIRAYGRHG-XMMPIXPASA-N 472.637 5.082 0 40 JKAB COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13497615 RWBSVGVKUCTIED-DEOSSOPVSA-N 452.576 5.034 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498614 GQJWONIIMODRMN-VWLOTQADSA-N 488.636 5.068 0 40 JKAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21 13686756 SKEWVQSASJBXRG-UHFFFAOYSA-N 465.578 6.494 0 40 JKAB CCCNC(=O)CCN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 13955469 UDGGARPCPAUXHW-NDEPHWFRSA-N 467.569 5.305 0 40 JKAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1sc2cc(Cl)ccc2c1Cl 14275402 NRAMFBSNBPUKOC-UHFFFAOYSA-N 497.432 6.878 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c(F)c1F 14278366 WUOIUOWUBALCTN-UHFFFAOYSA-N 485.220 6.619 0 40 JKAB CCc1nnc2sc(-c3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)nn12 14279023 VMPRHLIZNODNOH-UHFFFAOYSA-N 474.398 6.189 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)COc3cc(C)cc(C)c3)CC2)cc1 14291272 FNJLXHATCPEYOK-UHFFFAOYSA-N 492.019 5.245 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(COc3cccc4c3OC(C)(C)C4)cc2)cc1 15881154 HUQPRVXXRPNCPG-UHFFFAOYSA-N 473.569 6.188 0 40 JKAB CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(-c4ccc(Cl)c(Cl)c4)o2)N3)C1 15946201 OIEATIVOZJJHLW-RCDICMHDSA-N 489.468 8.285 0 40 JKAB C[C@H]1CCC[C@@H](NC(=O)CNc2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)[C@@H]1C 15980983 ILENHIYCXDOXTH-QMTMVMCOSA-N 499.371 6.613 0 40 JKAB CCC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@H]2c2ccc(CC)cc2)cc1 16161592 KNYBQFIMHFSSGP-MHZLTWQESA-N 474.992 6.179 0 40 JKAB CCc1ccc2oc(-c3ccc(NC(=O)c4cccc5c(Br)cccc45)cc3O)nc2c1 16162231 GJSMODWRBVOFPI-UHFFFAOYSA-N 487.353 6.931 0 40 JKAB COc1cc(/C=C2\N=C(c3cc(Cl)ccc3Cl)OC2=O)ccc1OCc1ccccc1 16214834 GBXKZELRJISNML-JAIQZWGSSA-N 454.309 5.926 0 40 JKAB CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCC)cc1OC 16752379 QPDGYBBOGZXHNQ-VWLOTQADSA-N 463.574 6.106 0 40 JKAB O=C(Cn1nc(CNc2ccc(Cl)cc2)n(-c2ccccc2)c1=S)c1ccc(Cl)cc1 16768961 MMLKINMFRLVIQQ-UHFFFAOYSA-N 469.397 6.205 0 40 JKAB CCOc1ccc(C2=C(/C=C3/SC(=S)N=C3O)[C@@H](c3ccccc3)c3ccccc3O2)cc1 17180602 DMRGHHCDPKFISP-DFOZZHOTSA-N 471.603 6.893 0 40 JKAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(Cl)cc3)no2)n1Cc1cccs1 17200741 RMMQBHOIEOPJCN-UHFFFAOYSA-N 466.975 5.502 0 40 JKAB COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccccc2Br)cc1 19330640 AIVNOSSKVFIWPT-UHFFFAOYSA-N 481.434 5.873 0 40 JKAB COc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)c2)cc1OC 20095122 DCYBNNVPOCUNRE-UHFFFAOYSA-N 495.531 5.663 0 40 JKAB CC(C)(C)n1nnnc1[C@@H](c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1cccs1 20098737 JDMUUJCZFGDJFY-JOCHJYFZSA-N 452.027 5.935 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2ccc(Cl)cc2C)cc1 20111662 LYGHDVHUSOYDSK-GOSISDBHSA-N 474.985 5.169 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)/C=C/c3ccc(Br)cc3)cc2)cc1 20368323 GQFHPDJLIBDODS-GIDUJCDVSA-N 471.376 5.210 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 20462657 HFJXPBILALWGTN-OAQYLSRUSA-N 458.967 5.245 0 40 JKAB COc1cccc(CNn2c(-c3ccccc3)n[nH]c2=S)c1OCc1ccc(Cl)cc1 22110016 GIBHEGXBUQHNBA-UHFFFAOYSA-N 452.967 5.592 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccc(C(C)C)cc2)cc1 22275741 SVAMZKLSBDOLOR-UHFFFAOYSA-N 464.631 6.076 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2s1 22710158 RJTUUDJBINBTGD-UHFFFAOYSA-N 474.369 6.854 0 40 JKAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1 22740721 LNQHWIFCOXTRON-UHFFFAOYSA-N 483.549 5.792 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)o2)cc1 23640879 SGHATGWPJXRYER-UHFFFAOYSA-N 492.535 5.954 0 40 JKAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 24973008 LYPIPCARGXDCMX-UHFFFAOYSA-N 489.963 5.273 0 40 JKAB COc1ccc(-c2nn(CN3C[C@@H](C)O[C@H](C)C3)c(=S)n2-c2ccccc2C(C)C)cc1 25157162 DZRQCPBUBPQLNQ-RTBURBONSA-N 452.624 5.269 0 40 JKAB Cc1sc(NC(=O)c2ccccc2)c([C@H](Nc2cccc(C(F)(F)F)c2)c2ccccc2)c1C 26770803 XMPBQBAXJCLYRC-XMMPIXPASA-N 480.555 7.838 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)cc1Cl 27562459 RXOOIRMXTRIUQO-UWJYYQICSA-N 451.950 6.503 0 40 JKAB C[C@@H]1Cc2cc(S(=O)(=O)Nc3cccc(Cl)c3Cl)ccc2N1C(=O)c1ccccc1 28206945 XTSOOJQLYJQHLX-CQSZACIVSA-N 461.370 5.386 0 40 JKAB CC(C)n1ncc2cc(C(=O)N(C)Cc3cn(Cc4ccccc4Cl)nc3-c3ccccc3)cnc21 32865812 HVECTQUSPZTSRC-UHFFFAOYSA-N 499.018 5.850 0 40 JKAB CC(=O)Nc1cc(C)nn1-c1ccc(NC(=O)CSc2cc(C)c(Br)cc2C)cc1 32933237 HVBAPFKDESDHAO-UHFFFAOYSA-N 487.423 5.249 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Br)ccc1OCc1ccc(C)cc1 33602356 IKJUNHBCKMVIBE-QFIPXVFZSA-N 499.430 6.104 0 40 JKAB O=C1[C@@]2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)[C@]1(c1ccccc1)C[C@H]2c1ccccc1 33906294 BVMDBHAZWKSPEE-PCMUHZCQSA-N 488.630 8.244 0 40 JKAB COc1cccc(NC(=O)c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)c1 35394053 SYRUMPWUQPTBFR-UHFFFAOYSA-N 456.336 5.606 0 40 JKAB CCOc1c(Br)cc(Br)cc1CNc1ccc(Br)cc1 37203570 UYMAHBACMKTIHY-UHFFFAOYSA-N 463.995 5.985 0 40 JKAB COc1ccc(Cl)cc1C(=O)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1 39723894 GXQJIKBZWBMGHP-UHFFFAOYSA-N 460.795 6.052 0 40 JKAB Cc1c(C(=O)Nc2ccc(Oc3ccccc3)cc2)nnc2c(-c3cccc(Cl)c3)c(C(C)C)nn12 40385065 DQJLJPYQSDLSIM-UHFFFAOYSA-N 497.986 6.921 0 40 JKAB COc1ccc(-c2cnc(SCC(=O)N3CCCC3)n2-c2cccc(C(F)(F)F)c2)cc1 44087728 JNUIYKBLWZYUTM-UHFFFAOYSA-N 461.509 5.281 0 40 JKAB C[C@@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccc(F)cc1 44885657 OHPNNGOJVGPCGA-OAHLLOKOSA-N 495.403 5.590 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 49925502 GYIOORMMYFZKSI-LUIYPFIDSA-N 496.566 5.668 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 57315713 SRSUOBAHHUSMAB-UHFFFAOYSA-N 470.569 6.779 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3ccsc3c2=O)cc1C 57428504 ZCDBQHLMZUWKIX-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640702 KJACRMNKCDHNST-DEOSSOPVSA-N 476.600 5.261 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@H]2C1 59064555 PAIBKVQNJKUVCE-NYCXKNSZSA-N 486.693 6.298 0 40 JKAB in-vitro Cc1cc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C(C)C)ccc1Oc1cccnc1 68767784 LATZUGAXFSVBGP-UHFFFAOYSA-N 481.478 6.158 0 40 JKAB C[C@@H]1Oc2ccccc2C=C1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 96115785 LBPOKOVKEVUSKJ-IFXJQAMLSA-N 468.461 5.128 0 40 JKAB biogenic O=C(OCc1nnc(-c2cccs2)o1)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 104305931 BQMGBBOFDZTYGH-SQFISAMPSA-N 455.495 5.783 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1 106684896 ZAZOMMNWVNZLAV-MSXFZWOLSA-N 476.960 6.719 0 40 JKAB Cc1ccc(CN2C(=O)S/C(=C\c3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 106702531 ZLZMXDKNHYKLNW-QFEZKATASA-N 472.997 6.888 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 108093581 JEDZCPFDYVRECJ-UHFFFAOYSA-N 488.565 5.606 0 40 JKAB CC[C@@]12C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1C(C)=C(CC[C@@H](C)CNC(C)=O)O2 118915929 XDYAORUBBXVCPQ-HIZDMKQNSA-N 483.737 6.542 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 222686688 AORZKRQPPBVHRA-HXUWFJFHSA-N 455.813 5.521 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC(C)(C)C 222708694 VMJIGCMSASTZHL-KRWDZBQOSA-N 481.489 5.867 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 223362226 ZBKNDQVRBTTYCK-OAQYLSRUSA-N 481.489 5.949 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 223629226 WBWUCNJZZCGZAW-NRFANRHFSA-N 465.421 5.267 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C)cc1 223668020 AGHFBUTVWSYWJO-AREMUKBSSA-N 497.466 6.011 0 40 JKAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 223826992 VJRCZMDABCGJER-UHFFFAOYSA-N 468.962 5.232 0 40 JKAB O=C(NCCc1ccc(F)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 224120850 ASTAJBXCVGXSFY-VWLOTQADSA-N 468.981 5.226 0 40 JKAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NCC(C)C)c1 224168555 PMFAECWSEXJOBH-QFIPXVFZSA-N 485.628 5.078 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c(C)c1 224422542 GDVAVJDJRZRDDR-AREMUKBSSA-N 490.619 5.376 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1c1ccc(Cl)cc1 224475440 GMBBZXWNZSXDSX-SXOMAYOGSA-N 481.024 6.856 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(-c3ccccc3)c2)N1c1ccc(Oc2ccccc2)cc1 224654405 AJRWDPDWYULMSZ-URLMMPGGSA-N 488.616 6.842 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 224685240 RWIANWQHRNGEND-HSZRJFAPSA-N 492.019 5.033 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224729718 GKEZQVAQHUGJJN-XMMPIXPASA-N 473.057 5.596 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)c(OC)c1 224800303 HLVLWEWRGCFBCT-UIOOFZCWSA-N 470.598 5.375 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)c(OC)c1 224804131 VTFVFQZWLNENOJ-IZLXSDGUSA-N 498.652 5.743 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccccc3)c2C)ccc1F 224897206 MOCLONWEDFIOIT-SXOMAYOGSA-N 470.617 6.173 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 224903128 IBDBKQUQZODKDF-RUZDIDTESA-N 481.061 5.597 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)ccc1F 224909551 KHXFEQGHWXZMFD-RPWUZVMVSA-N 461.587 6.450 0 40 JKAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1F 224911510 LNLBNXURMTZBLO-DNQXCXABSA-N 498.410 7.273 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 224967275 TZXZBJJOFJPIEY-KRWDZBQOSA-N 481.420 5.105 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1C 225059713 SPIIMRKEOQSIOD-AREMUKBSSA-N 464.650 5.555 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 225196650 FSULDLIKNFRIIZ-OALUTQOASA-N 452.982 5.204 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(OC)cc1 225302915 YIBIGUBDQPGSRE-AREMUKBSSA-N 498.689 5.193 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccncc1 225337236 NGZHXEXNPMROLO-IZLXSDGUSA-N 497.668 5.908 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225361945 GFIQCDUVEQOYEW-HXUWFJFHSA-N 490.258 6.176 0 40 JKAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1Cl 225408304 OJNSTVHEABZYME-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1c(Cl)cccc1Cl 225547363 YXUTWVHZTNIYOP-XMMPIXPASA-N 469.412 5.230 0 40 JKAB Cc1ccc(OC[C@H](C)NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225642606 YNJONXMIEFBYMQ-FQEVSTJZSA-N 460.643 6.277 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc2ccccc12 225723022 BHWXHDFYPJIFSG-LJQANCHMSA-N 497.433 5.171 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 225725888 FCJHLAWRNJWIKD-WZONZLPQSA-N 495.516 6.506 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1Cc1ccccc1Cl 225801367 WUBLTMXEDRYXEJ-UHFFFAOYSA-N 499.828 5.872 0 40 JKAB Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1 226857707 ZBPPKTOAAJCIAA-UHFFFAOYSA-N 452.315 5.593 0 40 JKAB C[C@H](OC(=O)c1ccccc1SCC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)c1ccc(F)cc1 245228226 KSXKJWWTQCGDDP-XFHOTCMFSA-N 483.605 5.287 0 40 JKAB Cc1nccn1Cc1ccccc1C(=O)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 257208089 BKRPVFNPGYKAMY-UHFFFAOYSA-N 450.586 5.245 0 40 JKAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1[nH]c2ccc(F)cc2c1C 257271245 MXMHYLXMYQIMFL-LGUFPPMKSA-N 473.592 5.231 0 40 JKAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCC4(CC3)CO[C@H](Cc3cccc(F)c3)C4)c2)n1 257310822 UGTPPVIORUCHHE-RUZDIDTESA-N 474.580 5.230 0 40 JKAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)c3ccc(CN4CCCCC4)cc3)n2)nc1 257312752 UPJNCGCKMNMZNI-AREMUKBSSA-N 483.616 5.001 0 40 JKAB Cn1cc(CCC(=O)N2CCC[C@H]2c2ccc(CNC3Cc4ccccc4C3)cn2)c2ccccc21 257317749 VKYWSRSJGLKTNK-PMERELPUSA-N 478.640 5.127 0 40 JKAB O=C1O[C@@]2(CCCN(Cc3ccccc3OCc3ccccn3)CC2)CN1Cc1ccccc1 257336821 YQEKAJHNETWEJO-MUUNZHRXSA-N 457.574 5.038 0 40 JKAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2cccc(F)c2)C1)N1CCCCC1 257339121 ZAHCRRICDCKNAV-SANMLTNESA-N 472.988 5.183 0 40 JKAB COc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 260723296 XPBSRGUOXWPGHR-SFHVURJKSA-N 488.101 5.563 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@H](CC)c1ccc(OC)c(C)c1)S(=O)(=O)c1ccc(C)cc1 260800665 ULTWUBNUVPWRBS-RUZDIDTESA-N 494.657 5.337 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2c(CC)cccc2CC)cc1NC(=O)c1cccc(Cl)c1 408559741 YILFYEOGJAWDMB-UHFFFAOYSA-N 487.021 5.917 0 40 JKAB CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 408670106 IBNKAOYSWJBOGP-AGTZKDDFSA-N 498.582 5.898 0 40 JKAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 408694930 KGKJUTLYTIRTIZ-QFIPXVFZSA-N 458.967 5.245 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408695037 OGRCFVHIZHMUDZ-UHFFFAOYSA-N 478.166 6.800 0 40 JKAB CCCc1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1cc(OC)ccc1OC 408835427 XKRBIOAASJXTKX-UHFFFAOYSA-N 472.563 5.058 0 40 JKAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 408920371 FBUXJFNXTTYFTL-UHFFFAOYSA-N 458.580 5.115 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)cc1 408979663 NVRGBURHJXGQRO-FQEVSTJZSA-N 463.386 5.350 0 40 JKAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(OC)c2)C1=O 409009146 BRRQCWSFLKWFCH-RVZJCZPVSA-N 489.977 5.224 0 40 JKAB CCCCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C1=O 409060811 WDJILQQUZDWDGZ-UNOMPAQXSA-N 494.382 6.012 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409060825 YIOCMLVKXGOUTD-GRSHGNNSSA-N 452.359 6.026 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cn(CC(=O)N(CC)CC)c12 409127015 BWONPQBSDDDGEM-UCQKPKSFSA-N 493.604 5.448 0 40 JKAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc21)NCc1ccccc1 409144248 DXYOBEYQLXZDLM-QFEZKATASA-N 499.567 5.333 0 40 JKAB O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1CCCc1ccccc1 409146441 SQNSPOPAMVKABC-JJIBRWJFSA-N 463.986 6.588 0 40 JKAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409154619 PHUAVQMPQMBGMO-UHFFFAOYSA-N 473.042 6.001 0 40 JKAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)N[C@H]2CCCC[C@H]2C)n[nH]1 409165307 WDGPRNVIQCWFCI-FMEYXAORSA-N 498.480 5.026 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1O[C@H](C)CC 409180987 XHUQCWKPZWPSBG-UEIZDATPSA-N 482.602 5.554 0 40 JKAB COc1cc(C(=S)N2CCc3ccccc3C2)ccc1OCc1ccc(Cl)c(Cl)c1 409198536 BUVCTSJHNKJJHN-UHFFFAOYSA-N 458.410 6.315 0 40 JKAB Cc1cccc(CN2C(=O)N/C(=C/c3c(OCc4ccc(C(=O)O)cc4)ccc4ccccc34)C2=O)c1 409237825 XLTCVSAHEZVKSS-WGOQTCKBSA-N 492.531 5.518 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)cc1C 409265665 NMARYZIUCVTWBI-UHFFFAOYSA-N 462.493 5.156 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O)c1ccc(Cl)cc1 409342754 HGJMREUAHNGGKX-ODLFYWEKSA-N 490.389 6.657 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 409358056 JZOBTKOOQJOBBL-CQSZACIVSA-N 492.432 5.135 0 40 JKAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C 409359752 NMFIOVHDLUXLIE-UHFFFAOYSA-N 484.931 5.414 0 40 JKAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 409360185 MBFFNNBIXPOYIO-UHFFFAOYSA-N 467.447 5.595 0 40 JKAB CC1(C)Oc2ccc(Oc3ccccc3)cc2[C@H]2O[C@@H](COc3ccc(F)cc3)[C@@H](C(=O)O)C[C@@H]21 585264792 NHMBTAGDZUEWSU-NLJWQWLVSA-N 478.516 6.015 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)Nc1ccc(Br)cc1C)CC2 642427816 FFRYPXVYUNXBRX-JOCHJYFZSA-N 487.419 6.016 0 40 JKAB Cc1ccc(C(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@@H]2CC(C)C)cc1 643583688 FLVSDQOOISBRDJ-DEOSSOPVSA-N 450.623 5.577 0 40 JKAB CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C 1529051577 PYXFVCFISTUSOO-JQRTUGRRSA-N 460.743 6.501 0 40 JKAB O=C(COc1ccc(Br)cc1Br)Nc1nc(-c2ccc(F)cc2)cs1 646305 BSHACWRORCPONO-UHFFFAOYSA-N 486.160 5.492 0 40 JKAB Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cccc(C)c3[nH]c2=O)cc1 875118 XOLHIDMXDDODJW-UHFFFAOYSA-N 471.582 5.273 0 40 JKAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)cc4F)c3N2)c1 884274 DFKJWTZKSFNLQF-ZWKOTPCHSA-N 452.383 5.083 0 40 JKAB Cc1cccc(C)c1NC(=O)C1(N(C)C(=O)CSc2nc3ccccc3o2)CCCCC1 1088404 PHEYOVBRDOSPCW-UHFFFAOYSA-N 451.592 5.337 0 40 JKAB Cc1cccc(CCN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 1341694 MURHYOHMKCTMNR-AREMUKBSSA-N 462.565 5.602 0 40 JKAB Cc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)Cc2nnnn2C2CCCCC2)cc1 1373377 SVJCCGFVOBLNCX-UHFFFAOYSA-N 470.621 5.147 0 40 JKAB CC(C)c1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)cc1 1953659 BJBAIRLOBJTLJS-UHFFFAOYSA-N 473.960 5.494 0 40 JKAB Cc1cccc(C(=O)N[C@H](Nc2ccc(C(F)(F)F)cc2Cl)C(Cl)(Cl)Cl)c1 2054253 QQUPLWDOZIRAHY-HNNXBMFYSA-N 460.110 6.205 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(C)cc2C)n1-c1ccccc1 2074141 UZHLIJNFKCLKJJ-UHFFFAOYSA-N 485.657 6.098 0 40 JKAB COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(c2ccc(C(C)(C)C)cc2)CO4)cc1 2112983 HUCXNGWATKJLFA-UHFFFAOYSA-N 455.554 6.431 0 40 JKAB biogenic COc1cc2c3c(c1)-c1c(sn(-c4ccc(-c5ccccc5)cc4)c1=S)C(C)(C)N3C(=O)C2=O 2234778 SWKBMSBFQRZTTP-UHFFFAOYSA-N 484.602 6.389 0 40 JKAB COc1ccc([C@@H]2SC[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N32)cc1COc1ccc(F)cc1 2269442 XRXYNSXKUCRNLA-QPPBQGQZSA-N 498.963 5.650 0 40 JKAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc12 2333962 FXIFAGLXJUGTMU-UHFFFAOYSA-N 471.413 5.665 0 40 JKAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1)c1ccc2ccccc2c1 2339746 HKGMLMMYAFQXFA-UHFFFAOYSA-N 485.996 6.628 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)c(C)c3)nnc2-c2ccccn2)cc1 2357809 VVINVUBONITMCR-UHFFFAOYSA-N 494.418 5.439 0 40 JKAB CC[C@H](C)c1ccc(-n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1 2407138 PSYDJURBTVWDEY-SFHVURJKSA-N 459.594 5.214 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccccc2C(C)(C)C)cc1 2448733 QMQRSFWSSGYYCV-UHFFFAOYSA-N 484.640 7.009 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1CCc1ccccc1)Nc1ccccc1 2621882 MEONGYLWWLXFBY-UHFFFAOYSA-N 497.645 6.099 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(-c4ccccc4)cc3)nnc2-c2cccs2)cc1 2690521 NXHFOWPTCJAKLS-UHFFFAOYSA-N 483.618 6.646 0 40 JKAB Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1 2705675 FJZQIOFYHALDGM-UHFFFAOYSA-N 480.586 5.894 0 40 JKAB Cc1ccccc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 2715097 CDGHHYZIMVYFMZ-UHFFFAOYSA-N 455.359 6.902 0 40 JKAB Clc1ccc(-c2nn(-c3ccccc3)c(-c3ccc(Cl)c(Cl)c3)c2Cl)cc1Cl 2733408 IFZBSATZFPVXRN-UHFFFAOYSA-N 468.598 8.473 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1-2 2745093 UQIVATRPMPGIAH-HXUWFJFHSA-N 456.955 5.706 0 40 JKAB O=C(CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1 3146029 GTJIAGTVNIUSGP-UHFFFAOYSA-N 465.553 6.715 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 3176461 OHIYWOKYIZJDDI-UHFFFAOYSA-N 473.525 5.047 0 40 JKAB COc1ccc(NC(=O)c2sc3c(c(-c4ccc(Cl)cc4)nn3-c3ccccc3)c2Cl)cc1 3224793 WUOZBUNCRYSTAI-UHFFFAOYSA-N 494.403 7.322 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)c1ccc(O)cc1O 3277159 SNHCYANYCOZOEZ-UHFFFAOYSA-N 496.386 5.142 0 40 JKAB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1cc(Cl)c(Cl)cc1Cl 3283371 VNVITCYATUOUSA-ZZXKWVIFSA-N 450.652 5.443 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)Nc1ccccc1F 3349218 GDAYOUXMHHFKNP-UHFFFAOYSA-N 453.417 5.289 0 40 JKAB O=C1/C(=C/c2cn(CCOc3ccc(Cl)cc3)c3ccccc23)N=C(S)N1c1ccccc1 3642015 RDMIYNNZMXGIOA-KQWNVCNZSA-N 473.985 6.047 0 40 JKAB O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc(Br)cc1 4427913 UHBYBQYVOFESAR-UHFFFAOYSA-N 463.356 6.056 0 40 JKAB CCCC[C@H](CC)COC(=O)[C@H](CC(=O)OC[C@H](CC)CCCC)P(=O)(OCC)OCC 4428655 AFEXHLCFNWEGEY-FSSWDIPSSA-N 478.607 6.530 0 40 JKAB COc1ccc(NC(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccccc4)c3c2N)c(OC)c1 6246362 RMQGCRZGVXTBFB-UHFFFAOYSA-N 495.604 6.790 0 40 JKAB COc1cccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3c(C)cc(Br)cc23)c1 8383490 POAGYVARECLAPM-UHFFFAOYSA-N 490.353 6.021 0 40 JKAB COc1cccc(/C=C/C2=NN(c3ccc(Cl)cc3)[C@H](c3cccc(OC)c3OC)C2)c1OC 8424665 CMJOMBYCFKWMPI-UDFXALJUSA-N 478.976 6.395 0 40 JKAB COc1ccc([C@@]2(O)c3cccc(Cl)c3[C@@](O)(c3ccc(OC)cc3)c3cccc(Cl)c32)cc1 8453461 DYPPQOHHXKFEEI-VSGBNLITSA-N 493.386 5.892 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1)c1ccc(F)cc1 8587330 JOCYGWJFLQRRSX-UHFFFAOYSA-N 495.601 5.256 0 40 JKAB CCCCSc1ccc([C@H](SCCN(CC)CC)c2cccc(Br)c2)cc1 8617448 OGKFFQNCNPBPNA-QHCPKHFHSA-N 466.554 7.506 0 40 JKAB COc1ccc(F)cc1CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1-c1ccccc1F 8622086 IDWWBRABNSCZBU-UHFFFAOYSA-N 499.539 5.539 0 40 JKAB Cc1cc(=O)c(C(=O)Nc2ccccc2Cc2ccccc2)nn1-c1cccc(C(F)(F)F)c1 8754456 UHYAQYYJPIFWJZ-UHFFFAOYSA-N 463.459 5.403 0 40 JKAB Cc1ccc(C)c(OCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1 8755845 NUEWTLOOWWKQKC-HXUWFJFHSA-N 459.977 5.906 0 40 JKAB COc1ccc2c(CCNC(=O)c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)c[nH]c2c1 8764602 UXONIEOOBKTQIP-UHFFFAOYSA-N 452.510 5.231 0 40 JKAB biogenic Cc1ccc(C(=O)[C@@H](Sc2nnc([C@@H]3COc4ccccc4O3)n2C)c2ccc(C)cc2)cc1 8777252 IFBWPIGHYUWVRT-ZCYQVOJMSA-N 471.582 5.661 0 40 JKAB CCCn1c(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nc2ccccc2c1=O 8777261 XTQRKSIMZOSCQR-ZDUSSCGKSA-N 450.391 5.083 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1F)c1ccccc1F 8810683 CDLSJXUTBVRQON-UHFFFAOYSA-N 491.730 5.978 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)COc2ccc(C(C)(C)C)cc2)cc1OCCC 8867874 OFFLOOBYTZXBOU-UHFFFAOYSA-N 467.566 5.629 0 40 JKAB COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2C)CC1=O 8871490 KYFJQOJDCHTOMS-IBGZPJMESA-N 475.976 5.606 0 40 JKAB COc1ccc(Br)cc1C(=O)NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1 8893432 TYPLVUIJPWVTOX-UHFFFAOYSA-N 496.386 5.070 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 8898868 BPEDATSOWOUGMC-NTCAYCPXSA-N 486.980 7.537 0 40 JKAB CC(C)Cn1c(S[C@H](C)c2nnc(-c3ccccc3)o2)nnc1-c1ccc(Cl)cc1Cl 8935984 BACHWXKJOBYHDI-CQSZACIVSA-N 474.417 6.811 0 40 JKAB CCC(=O)N(CC[C@]1(c2ccc(C)cc2)CCO[C@H](C(C)C)C1)Cc1ccc(OC(C)C)cc1 9008029 GABQDTCSORNSIW-JDXGNMNLSA-N 465.678 6.684 0 40 JKAB biogenic CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](CCCC)NC(=O)OCc3ccccc3)ccc12 9034146 GKZLTABCEXZHSJ-HSZRJFAPSA-N 465.546 5.526 0 40 JKAB biogenic COc1ccc(C)cc1NC(=O)c1cn(Cc2cccc(F)c2)nc1OCc1cccc(F)c1 9102004 RMTZPRQUQDANGP-UHFFFAOYSA-N 463.484 5.358 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238214 XZVUUZFOPGUKPB-DHIUTWEWSA-N 455.587 5.214 0 40 JKAB CCOC(=O)CC(=O)CSc1c(Cc2ccccc2)c(C)nc2c(-c3ccccc3)c(C)nn12 9292425 BSKXSQKBPLJYOH-UHFFFAOYSA-N 473.598 5.218 0 40 JKAB COc1cc(C(=O)Nc2oc3ccccc3c(=O)c2-c2cccc3ccccc23)cc(OC)c1OC 9327679 IBJWPLDWDSIFGF-UHFFFAOYSA-N 481.504 5.891 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)cc1 9366400 NOZREBIASXKCFP-UHFFFAOYSA-N 482.631 5.041 0 40 JKAB Cc1csc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)n1 9382345 XZUZFPPLMNBPHS-UHFFFAOYSA-N 464.551 5.050 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)[C@H](c3ccco3)C2)cc1 9464598 UDPLLVGPRGKPFO-DEOSSOPVSA-N 497.624 5.575 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N3CCC[C@@H]4CCCC[C@H]43)n2C2CCCCC2)c1 9469356 HCZYAGZOPFYOGG-GBXCKJPGSA-N 497.709 5.677 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccncc1)Nc1ccccc1Oc1ccccc1 9512079 CMTUBJGZYJVLEA-UHFFFAOYSA-N 494.576 5.363 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)N2CCc3ccccc32)nn1 9578185 UEORHYLMVKIWAL-UHFFFAOYSA-N 462.575 5.396 0 40 JKAB Cc1cccc(-c2nnc(S[C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)n2Cc2ccco2)c1 9595301 OEXCNWOODGWHRJ-ROUUACIJSA-N 464.566 5.392 0 40 JKAB CCCCn1c(NCc2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)nc2ccccc21 9635798 BQPBMPTXDGTEPZ-YTTGMZPUSA-N 499.662 7.804 0 40 JKAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9669696 PSMLBBOGEPWVHD-OAQYLSRUSA-N 475.548 5.176 0 40 JKAB CCn1c2ccccc2c2cc(N[C@H]3c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc21 9680391 ZAYXBKDEGMAADD-GDLZYMKVSA-N 461.565 6.590 0 40 JKAB CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)n2ncnc2N1 9905506 QHXPCFZNEPGERT-VWLOTQADSA-N 485.975 5.116 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1 10314744 KGPXMFLHZJELKO-UHFFFAOYSA-N 450.604 5.665 0 40 JKAB Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n1 11854455 JIROGKPROQQYGE-UHFFFAOYSA-N 479.993 5.096 0 40 JKAB Cc1c(CCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 11865601 GGZQOPCAWIQMFY-JOCHJYFZSA-N 461.514 5.063 0 40 JKAB biogenic CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccc(OC)c(Cl)c3)c3ccccc3C2=O)cc1 12311977 YZLKPRVDFYGPGE-QNGOZBTKSA-N 476.916 5.165 0 40 JKAB CC1(C)C(C(=O)Nc2cc(Br)c(Br)c(Br)c2)C1(C)C 12402028 RKWRYRPLYRGVTL-UHFFFAOYSA-N 454.000 5.595 0 40 JKAB CCOc1ccc(C2=NNC(c3ccc(OC)cc3)=Nc3ccc(Br)cc32)cc1OCC 12485984 PSUVULWEIZKLPO-UHFFFAOYSA-N 494.389 5.689 0 40 JKAB O[C@H](COCc1ccccc1)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 12536639 BASPVHVBGILMKV-HSZRJFAPSA-N 466.006 5.181 0 40 JKAB FC(F)(F)c1ccc2c(c1)nc(SCc1ncc(-c3ccccc3)o1)n2Cc1ccccc1 12546419 ZKGBUJCYZCORMN-UHFFFAOYSA-N 465.500 7.051 0 40 JKAB C[C@H](NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)c1cccc2ccccc12 12558548 BITPSUUHHAPOGA-ZWKOTPCHSA-N 477.609 5.152 0 40 JKAB COc1ccc(Nc2nnc(SCCCC(=O)c3ccc(Br)cc3)s2)cc1 12566672 XYTCTIWYGKXWMX-UHFFFAOYSA-N 464.410 5.808 0 40 JKAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccncc4)n3C3CC3)[C@@H](c3ccco3)C2)cc1 12568841 YWJARDOONDYKMK-JOCHJYFZSA-N 484.585 5.046 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1 12771186 LIDVNLSXYJKVKK-UHFFFAOYSA-N 480.920 5.409 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1 12856384 SIIPICVPUNUZEU-GOSISDBHSA-N 456.542 6.525 0 40 JKAB O=C(CCSc1nnc(-c2c[nH]c3ccccc23)o1)Nc1ccccc1C(=O)c1ccccc1 12912533 PJYIXIAEOAMZNQ-UHFFFAOYSA-N 468.538 5.570 0 40 JKAB O=S(=O)(c1ccc(Cl)cc1)c1nc(NC(c2ccccc2)c2ccccc2)sc1Cl 13030106 FZCGKAIQBVKPEB-UHFFFAOYSA-N 475.422 6.484 0 40 JKAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)ccc21 13101604 JDVQPVUFUUVYTQ-QPPBQGQZSA-N 484.577 5.576 0 40 JKAB O=c1c2ccccc2nc(SCCSc2ccc(F)cc2)n1-c1ccccc1C(F)(F)F 13129179 RBWDSJSXTBDVMZ-UHFFFAOYSA-N 476.520 6.428 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3cc(C)ccc3C)nc3ccccc3c2=O)cc1Cl 13141918 HDFLGRKHHRQXSK-UHFFFAOYSA-N 464.974 5.640 0 40 JKAB Cc1ccc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C 13499155 HNJPUNNCGSXARJ-MHZLTWQESA-N 496.615 5.172 0 40 JKAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCCC(C)C)cc1 13595437 IFJDEPCIAHBUFK-SANMLTNESA-N 488.588 5.155 0 40 JKAB C[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)[C@@H](C)Sc2ccc(Cl)cc2)CC1 13615393 LFJCEYWKZYLVDZ-IYBDPMFKSA-N 483.486 5.326 0 40 JKAB O=C(N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccco1)C12CC3CC(CC(C3)C1)C2 13648292 RYKOYWNXQQWFKO-FRIJYXMCSA-N 453.380 5.936 0 40 JKAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713717 BSODUCMZEFHTQQ-QFIPXVFZSA-N 472.994 5.624 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(C)C)ccc2Cl)c1 14153357 QGMOIQGZHVWDRW-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB CC(C)Oc1cccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)c1 14273928 HHKVIGPDKGBOKM-UHFFFAOYSA-N 487.625 6.210 0 40 JKAB Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)c3)oc2c1 14277884 FRABIQANAFGUSB-UHFFFAOYSA-N 497.765 8.276 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(N2CCCCC2)cc1 14396646 XDYYSLLDWIRBML-UHFFFAOYSA-N 469.994 5.383 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)c3c(C)nn(Cc4ccccc4)c3C)ccc2C)c1 14889879 ZUQINHXNEKPWEI-UHFFFAOYSA-N 488.613 5.218 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(C3CC3)n2-c2ccccc2)cs1)c1c(C)cccc1C 15545360 IEBAQIGUNZCJEG-UHFFFAOYSA-N 475.643 6.195 0 40 JKAB COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccccc2)cc1OC 15778215 WTNULUKWSBHUBM-QFIPXVFZSA-N 462.546 5.095 0 40 JKAB CC1CCN(c2ccc(-c3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)nn2)CC1 15882211 VLHSMUVAVPSTLS-UHFFFAOYSA-N 476.524 5.200 0 40 JKAB CC[C@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2C)cc1 15911124 NDLAWGKHTDCNTI-INIZCTEOSA-N 464.566 6.135 0 40 JKAB CC[C@@H]1CCCCN1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 15913800 OKRHRTJIQURGST-GOSISDBHSA-N 480.037 5.952 0 40 JKAB Clc1ccc(COc2ccc(Cl)cc2CNCc2ccc3c(c2)OCO3)c(Cl)c1 16431133 ZHYHJAOQJIVOJA-UHFFFAOYSA-N 450.749 6.244 0 40 JKAB CCSc1nc2n(n1)[C@@H](c1ccc(Cl)cc1Cl)C(C(=O)Nc1ccccc1OC)=C(C)N2 17316885 OCMQTYWDBWZCEY-IBGZPJMESA-N 490.416 5.633 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2ccc(C)c(C)c2)cc1 19947085 WFVKZGAULROARJ-UHFFFAOYSA-N 487.419 5.208 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2C)Cc2ccccc2)cc1Cl 20015900 WCSVUGJGONZHFK-UHFFFAOYSA-N 490.984 5.016 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccc(Cl)cc2C)cc1 20236306 MHBNONSNSPCWHT-LJQANCHMSA-N 456.995 5.030 0 40 JKAB Cc1nc(Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c2oc3ccccc3c2n1 20392008 LNQISUDAHUBZRM-UHFFFAOYSA-N 484.003 6.404 0 40 JKAB CCC[C@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(Cl)c3)ccc2s1 20448198 KKSGKLRIWSBPHG-AWEZNQCLSA-N 481.039 5.307 0 40 JKAB C[C@H]1Cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448569 OZTORXQENIGLQT-ZDUSSCGKSA-N 495.815 6.039 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(CC)cc4)CC3)cc2)cc1Cl 20528634 QKIKWEGXRGUHNN-UHFFFAOYSA-N 492.019 5.516 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3Cl)nc2c1 20807949 ZUUGKZINADZUAH-RVDMUPIBSA-N 468.940 7.623 0 40 JKAB CCC[C@@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)Nc3ccc(C(C)C)cc3)N2C1=O 21936197 BOWYWXWCLSFSIG-FCHUYYIVSA-N 462.619 5.719 0 40 JKAB CC(C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)(c1ccccc1)c1ccccc1 22534694 APBARQROKGRVTR-UHFFFAOYSA-N 452.945 6.019 0 40 JKAB Cc1cc(C)cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c1 22708066 QOPJMGVUZLLUHI-UHFFFAOYSA-N 472.397 5.989 0 40 JKAB COc1ccccc1Nc1nnc(SCC(=O)N(Cc2ccccc2)[C@H](C)C2CC2)s1 23043157 GPOWVDIHNHCCMT-MRXNPFEDSA-N 454.621 5.210 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)n2)o1 29186624 MGOWQURPAGJEOY-UHFFFAOYSA-N 485.487 5.977 0 40 JKAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3Cc3ccc([C@H](C)CC)cc3)CC2=O)cc1 31903474 PGAGDPGUBOSZLH-PXDATVDWSA-N 451.614 6.681 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)N[C@H]3CC4(CCN(C)CC4)Oc4ccccc43)cc12 32676328 MGHLDWMBWFUTQM-QFIPXVFZSA-N 472.614 5.113 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](C)S[C@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)c1 32854126 ZSWMFEYDJMGWQA-CABCVRRESA-N 453.589 5.683 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)/C=C/c1ccc(N3CCCC3=O)cc1)CC2 32879641 WQPDIQFDPJJFDR-DZIAZQJWSA-N 488.609 5.080 0 40 JKAB COc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)c5cccc(C)c5)cc4)cn3)n2)cc1OC 32974719 GWWCTAQSNKZKQI-UHFFFAOYSA-N 495.539 5.226 0 40 JKAB CCc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)nc2c1 33732490 VVNAMYBKGADVEA-UHFFFAOYSA-N 487.899 7.131 0 40 JKAB CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 33972760 OOLLAFOLCSJHRE-QJBPMSQXSA-N 475.629 5.543 0 40 JKAB biogenic CCc1ccccc1N1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S 35039541 DVTYEFQHXXIRMY-HZHRSRAPSA-N 466.027 6.887 0 40 JKAB COc1ccc(-c2noc3nc(C)cc(C(=O)Nc4c(C)nn(Cc5cccc(OC)c5)c4C)c23)cc1 36619160 QAWWHADATJMWAK-UHFFFAOYSA-N 497.555 5.329 0 40 JKAB CCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2c(-c3ccccc3)csc2c1=O 38486777 WLXBUQJUPPATFS-UHFFFAOYSA-N 457.527 5.154 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 38652923 KYKWKRGJJHBQMB-UHFFFAOYSA-N 478.595 5.926 0 40 JKAB Cc1ccc([C@@H](NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc2)cc1 38752632 KIPFTRJJUCICIX-SANMLTNESA-N 485.049 5.409 0 40 JKAB Cc1ccccc1[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl)c1ccccc1 38771339 XFNOLIIWBWUVMR-SANMLTNESA-N 497.060 5.588 0 40 JKAB Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 40568399 XBECMWNKXTURNS-UHFFFAOYSA-N 470.150 5.586 0 40 JKAB Fc1ccc(-c2nn(CN(Cc3ccccc3)C[C@H]3CCCO3)c(=S)n2C[C@@H]2CCCO2)cc1 48374263 KLTQLKILHXWHTK-RPWUZVMVSA-N 482.625 5.038 0 40 JKAB Cc1cc(C)cc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)cn2)c1 49422033 DQCHQGGQFKJHTK-UHFFFAOYSA-N 458.949 5.706 0 40 JKAB CCOc1ccc(-n2c(S[C@@H](C)c3nc(C4CC4)no3)nnc2-c2ccc(OC)cc2)cc1 58155974 SEAUGFRYXVRLIZ-HNNXBMFYSA-N 463.563 5.455 0 40 JKAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccc2nsnc2c1 59294293 YPFKMJGPTWQEHP-UHFFFAOYSA-N 465.947 5.280 0 40 JKAB O=C(NC[C@H]1CCCO1)c1cc2cc(Cl)ccc2o/c1=N\c1ccc(C(F)(F)F)cc1 67293003 VDOLYKDMJWBFIO-BNTMWCHCSA-N 450.844 5.246 0 40 JKAB CC(C)(C)OC(=O)N(c1ncccc1[C@H]1CCCCN1C(=O)OCc1ccccc1)C1CCCC1 72215653 QNRPXHDWPXUCLF-XMMPIXPASA-N 479.621 6.630 0 40 JKAB CCOc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)CCC(=O)O)[C@H]3c2ccc(OCC)cc2)cc1 96401726 XQWUBUDZIHUSKO-VGCHZVNRSA-N 476.573 5.472 0 40 JKAB Cc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2nc(C)c(-c3ccc(F)cc3)c2n1 96766509 QJKFJEDPDFVJKV-UHFFFAOYSA-N 495.602 5.506 0 40 JKAB COc1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@H](c4ccc(OC)cc4)C3=C(O)C2)cc1 100426159 GGKBNWKSBJRMBA-KCWXNJEJSA-N 468.553 6.274 0 40 JKAB CC1(C)C[C@H]2C3=CC[C@]4(C)[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O 100497076 MEETWLHCUIOCOJ-SDCGYSPNSA-N 488.753 5.473 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3F)[C@H]2C(=O)N1c1cccc(-c2ccccc2)c1 101220424 CMEDXUQINCEJCE-PFBJBMPXSA-N 464.496 5.544 0 40 JKAB C[C@H](NC(=O)[C@@H](C)OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102956152 FXGYCEHJUKBNQH-HTXDQZCYSA-N 488.600 6.231 0 40 JKAB Brc1ccccc1[C@H](c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1 104339763 LTTYLNKBOCWFBK-HKBQPEDESA-N 489.456 8.616 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc2ccccc12 106703511 DPTKSLMXVXZADS-QRQIAZFYSA-N 495.600 6.972 0 40 JKAB CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@]4(C)[C@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C 118936437 RPJPDBGGGUIMLT-UNCROLKRSA-N 456.755 8.430 0 40 JKAB Cc1ccccc1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 137817585 HNPNHBVFVFDULC-UHFFFAOYSA-N 463.386 5.131 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3ccc(NC(=O)c4ccccc4)cc3)c3cccc(C)c3n2)cc1 138869221 WVCJKLPRUFGSLE-UHFFFAOYSA-N 471.560 7.023 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O)Nc1ccccc1 214662510 SSXORUAXDHGDSA-XDHOZWIPSA-N 472.444 5.640 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 222505735 DXRMSTSTOGQTRD-HXOBKFHXSA-N 495.060 5.443 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 222544302 DLGAHHAPEAJMNI-RUZDIDTESA-N 464.606 5.002 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 222736619 ATNNTLKXOLIZQT-JOCHJYFZSA-N 465.421 5.484 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC)cc1 222829047 JJFISBWSBLOKBA-SANMLTNESA-N 497.466 5.875 0 40 JKAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)c1ccc2c(c1)CCCC2 223054787 HXRDVYSVCAJBFC-AREMUKBSSA-N 462.615 5.556 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 223097271 XVYLTSGHBRLRQS-QGZVFWFLSA-N 481.489 5.601 0 40 JKAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223362558 KTELORQOHYMXOU-HHHXNRCGSA-N 472.972 5.562 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 223490154 ZGSBLKFEGWMJLM-AJTFRIOCSA-N 477.048 5.827 0 40 JKAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCc1ccc(Cl)cc1 223532450 CLDBQSPJWOFAOU-UHFFFAOYSA-N 497.831 5.201 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 223771601 CUNROFKGGNSFAV-AREMUKBSSA-N 479.020 5.057 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223792133 IYDXKJNLYFUZHP-QGZVFWFLSA-N 463.405 5.157 0 40 JKAB CCC1(CC)C[C@@H](NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c2ccccc2O1 223838700 ARJMLUBFJWORCC-HSZRJFAPSA-N 464.587 5.300 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)OC)c2)cc1 223840864 JQTBIRHTRLVTQY-IZZNHLLZSA-N 498.608 5.235 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)OC)cc2)cc1 223841046 RYMMEQGYFJZIMG-FTJBHMTQSA-N 498.608 5.235 0 40 JKAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 223866036 RMZRCEJOKXBFRM-INIZCTEOSA-N 459.373 5.079 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)c1cc(Cl)c(Cl)cc1Cl 223871605 GWTGVKVWIPVVKQ-UHFFFAOYSA-N 498.819 5.037 0 40 JKAB CCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 223963846 HTNXABWAACZLDR-UHFFFAOYSA-N 487.021 5.129 0 40 JKAB S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1ccc(N2CCc3ccccc3C2)nc1 223999048 ORGIVCMCAKBQHC-UHFFFAOYSA-N 491.104 6.486 0 40 JKAB CCCC[C@@H](CC)CNC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 224064473 YZUPCZJPPOPCAH-QGZVFWFLSA-N 485.477 5.906 0 40 JKAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1COc1ccccc1Cl 224135612 YKSMNGUDFYVNDY-UHFFFAOYSA-N 459.929 6.972 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 224278464 RGMPZKNNADHRCE-HNNXBMFYSA-N 455.813 5.379 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)c1 224292636 DVCXJYISBLIWPM-DQEYMECFSA-N 481.650 6.276 0 40 JKAB COc1ccc(C(=O)Nc2ccccc2Br)cc1COc1cccc2ccccc12 224301368 PFFZYDJBEHEVOP-UHFFFAOYSA-N 462.343 6.442 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1COCc1ccccc1 224356362 VXMPGJUVLYXNEZ-UHFFFAOYSA-N 473.956 7.110 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)c1 224546117 LDJFSUGNUXKCOG-ZEQRLZLVSA-N 471.538 5.226 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 224631871 PYYCPTDVBONNDF-VWLOTQADSA-N 454.680 5.425 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224632448 LZZVEOYIYNKUNR-PMERELPUSA-N 482.668 6.117 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 224645161 ONMIMGCVHHWKOY-INIZCTEOSA-N 497.463 5.842 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224750897 HIEPQMQMFLQXKL-QFIPXVFZSA-N 464.650 5.538 0 40 JKAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224789478 XJGWZJVYNKWIRK-HHHXNRCGSA-N 493.022 5.721 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cc2)c(OC)c1 224814108 NVGRSJQSUYXSKY-IZZNHLLZSA-N 470.598 5.375 0 40 JKAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n(-c2ccccc2)c1C 224885996 CCNADLNGJALQDX-IZZNHLLZSA-N 489.044 6.334 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 224898873 NWTXNFONHVPHPG-KRWDZBQOSA-N 485.477 5.906 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 224930322 BJLPPNYMEOVTQR-VWLOTQADSA-N 482.983 5.023 0 40 JKAB CSc1ccccc1NC(=O)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224955811 YXTLSPNZGSIJMZ-UHFFFAOYSA-N 465.372 6.745 0 40 JKAB Cc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1 224987230 OFLWHNNMSLVLOF-MUUNZHRXSA-N 472.604 5.376 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1C 225151460 ZRXHRAMHTFNVHU-FTJBHMTQSA-N 482.613 5.101 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1C 225369432 FRHFLYZVWZGICP-MUUNZHRXSA-N 486.656 5.547 0 40 JKAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 225408385 ARTZUYQWEQQZMJ-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225512912 XBAZUELZZHLPTB-HHHXNRCGSA-N 456.630 5.303 0 40 JKAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)c1 225656997 XTMAFSVWOXNEON-SXOMAYOGSA-N 487.673 5.698 0 40 JKAB Cc1cccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225761929 VLJCKBSUQKMREG-NDEPHWFRSA-N 456.630 5.340 0 40 JKAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1 225766960 ADJJMSRQDJGSEE-OAQYLSRUSA-N 472.629 7.074 0 40 JKAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NC(C)(C)Cc2ccccc2)cc1)S(C)(=O)=O 225835131 WBEYEGUGWCORMZ-UHFFFAOYSA-N 464.631 5.021 0 40 JKAB C[C@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225919570 AEAGPVNNTUAWSU-IYBDPMFKSA-N 489.567 5.724 0 40 JKAB O=C(c1ccc(Cc2ccc(F)cc2)nc1)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257215172 CPBDJMCZXPFXMA-RUZDIDTESA-N 459.496 5.507 0 40 JKAB COc1cccc(C(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)C2)c1 257223961 DZRMIODCHZGQFT-SSEXGKCCSA-N 486.612 5.045 0 40 JKAB CC1(C(=O)N2CCC[C@H](c3cccc(Cc4ccc(F)cc4)n3)C2)CCN(C2CCCC2)CC1 257306397 SUECNICJUFMFBU-QHCPKHFHSA-N 463.641 5.562 0 40 JKAB CC(C)c1ccccc1N(Cc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1)S(C)(=O)=O 260842759 ZDXDABPODODYPV-NRFANRHFSA-N 464.631 5.310 0 40 JKAB O=C(COC(=O)c1cc(Cl)ccc1OCc1ccccc1)c1ccc(Br)cc1 408587579 SBKCQPSAPHVFKT-UHFFFAOYSA-N 459.723 5.721 0 40 JKAB COc1cc(C(=O)Nc2ccc(F)c(C)c2)cc(I)c1OCc1ccccc1 408626022 ZBEPCUZGMQODGF-UHFFFAOYSA-N 491.300 5.579 0 40 JKAB O=C(O)/C(=C/c1c(OCc2ccccc2F)ccc2ccccc12)Sc1nc2ccccc2o1 408631686 AKAWSTHUNCDRDM-MYYYXRDXSA-N 471.509 6.917 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408636269 NCRKZGPINYLCAJ-UHFFFAOYSA-N 470.419 5.345 0 40 JKAB CCN(c1ccc(C(=O)N[C@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccc(SC)cc1 408700787 LVXQQOACIWYVPM-GOSISDBHSA-N 454.617 5.115 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1ccccc1 408810800 QALFVBDQKWHAOW-UHFFFAOYSA-N 480.009 6.389 0 40 JKAB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2sc3ccccc3c2Cl)cc1 408842363 JJHYBBGFAQDONN-UHFFFAOYSA-N 460.942 5.764 0 40 JKAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 409101821 ZARXNGWSAKQGFT-APSNUPSMSA-N 498.715 7.737 0 40 JKAB Cc1nnc(SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)n1-c1ccc(F)cc1 409105894 PCWBVAKUYOOKKQ-UHFFFAOYSA-N 489.292 5.227 0 40 JKAB O=C1S/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1CC1CCCCC1 409140753 SFDZZLOFGBVPMV-HYARGMPZSA-N 486.431 6.645 0 40 JKAB Cc1ccc(-c2csc(NC(=O)COC(=O)c3cc(-c4ccc(C=O)o4)ccc3Cl)n2)cc1 409181400 CIJZTVCRTLUUDZ-UHFFFAOYSA-N 480.929 5.640 0 40 JKAB Cc1ccc(COc2c(Cl)cc(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2Cl)cc1 409232144 NGLQKYNQOOPTDQ-LPYMAVHISA-N 467.352 5.974 0 40 JKAB O=C1CN(c2ccc(Cl)c(C(F)(F)F)c2)C(=O)CN1c1ccc(Cl)c(C(F)(F)F)c1 409237374 UCTIOXJKFKHQTC-UHFFFAOYSA-N 471.184 5.411 0 40 JKAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3)C2=O)c1 409347237 NKKZWUDJOXZZDR-BUVRLJJBSA-N 472.566 5.557 0 40 JKAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)n2C)cc1 409353380 JXLPUUQJOPTOPF-UHFFFAOYSA-N 489.439 5.067 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2ccc(C)c(Cl)c2)c1 409375183 GVBGUCKMTQGKST-HSZRJFAPSA-N 498.004 5.434 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2C)c1 409410291 MDIZLZRZUISDNR-UHFFFAOYSA-N 482.911 6.029 0 40 JKAB CCCCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(OC)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585265216 ZDXHDNNHSMMZNT-OPBMBUAESA-N 470.562 5.271 0 40 JKAB COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1OC 1614467131 QJLPXAZWQNVILW-DCMWAANBSA-N 463.618 5.735 0 40 JKAB CC(C(=O)N1CCC[C@@]2(CC1)CN(c1cccc(F)c1)C(=O)O2)(c1ccccc1)c1ccccc1 1848355823 WDMAOFUBMFVLEV-GDLZYMKVSA-N 472.560 5.540 0 40 JKAB Cc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccccc2)Cc2cc3c(C)cc(C)cc3nc2O)c1 2037854237 BPTDRZGWSDGKLR-UHFFFAOYSA-N 484.552 5.172 0 40 JKAB CCC(C)(C)c1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(Cl)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 2037872711 AKDOBDKPRBRABT-HIGZBPRKSA-N 473.009 6.425 0 40 JKAB CC(C)Oc1cccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)COc2ccccc2)c1 2037931531 YDPWENGZHZFBBC-UHFFFAOYSA-N 486.656 6.607 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1 650904 QMBFEVHPAJNSLJ-UHFFFAOYSA-N 475.593 5.371 0 40 JKAB COc1cccc(NC(=S)N(CCc2cccc(C)c2)Cc2cc3cc(OC)ccc3[nH]c2=O)c1 920165 NERODHKVAAYLCN-UHFFFAOYSA-N 487.625 5.295 0 40 JKAB Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)o1 1016915 FYYFCBBMEBQSHQ-FQEVSTJZSA-N 478.961 5.761 0 40 JKAB aggregator Cc1nc(C)c(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NCc2ccco2)c2ccccc2)s1 1365041 FNLHNJBRBGLKEU-QFIPXVFZSA-N 463.534 5.197 0 40 JKAB C[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)Nc4ccccc4N4CCOCC4)c23)C1 1377360 DMGFUIIMGFUNRH-INIZCTEOSA-N 494.686 5.261 0 40 JKAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(Br)cc2)N2CCOCC2)c1C 1448766 FQYJKUFNPDCEDB-HXUWFJFHSA-N 475.408 5.394 0 40 JKAB CC[C@@H](C)[C@H](C(=O)Nc1nc(-c2ccc(Br)cc2)cs1)N1C(=O)c2ccccc2C1=O 1770317 XFICBEBXJSRJGX-BFUOFWGJSA-N 498.402 5.222 0 40 JKAB Cc1cc(Br)cc(C)c1OCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1836899 WZYLZEWRAGGLHS-UHFFFAOYSA-N 497.820 6.565 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1ccc(Br)cc1 1868355 CSEQFVUFLDSUBE-UHFFFAOYSA-N 480.745 6.357 0 40 JKAB COc1cccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3cc(C)cc(C)c3n2)c1 2079765 DOBUBEMLGDNHNK-UHFFFAOYSA-N 450.460 6.798 0 40 JKAB O=C(Cc1cccc2ccccc12)N[C@H](OC[C@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl 2090956 QEHNLADBQYXELH-KJXAQDMKSA-N 483.867 5.476 0 40 JKAB biogenic COc1ccc(-c2nc(C(=O)NCCc3ccccc3)cc3c2[nH]c2ccccc23)cc1OC 2114040 NVPXXTXXKGAYMI-UHFFFAOYSA-N 451.526 5.373 0 40 JKAB biogenic O=C(CCCCCCCC(=O)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1 2133732 TVDRNUJZMYYCGA-UHFFFAOYSA-N 496.243 6.520 0 40 JKAB CCOc1ccc(C2=C(/C=C3/SC(=S)N=C3O)[C@@H](c3ccccc3C)c3ccccc3O2)cc1 2157420 ZIHVWNFQRPSWJN-WWNGRIQCSA-N 485.630 7.201 0 40 JKAB COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCc3c(F)cccc3Cl)ccc2c1=O 2252631 PJZDKBOHSDIXLW-UHFFFAOYSA-N 478.825 6.859 0 40 JKAB biogenic O=c1oc2ccc(Br)cc2cc1-c1nc(-c2ccc(Br)cc2)cs1 2313833 GHEBKSBDGCZJCH-UHFFFAOYSA-N 463.150 6.109 0 40 JKAB Cc1ccc(NC(=O)c2c(N)n(-c3ccc(C(F)(F)F)cc3)c3nc4ccccc4nc23)cc1C 2320165 OOVIACVUWOVIFW-UHFFFAOYSA-N 475.474 6.044 0 40 JKAB CCCCCCSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1C 2329435 XUUYGECURIBVQJ-UHFFFAOYSA-N 478.399 5.971 0 40 JKAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(C(C)(C)C)cc1 2401059 DEUFRYHYOBWWEQ-HSZRJFAPSA-N 467.993 6.104 0 40 JKAB O=P(OC1CCCCC1)(OC1CCCCC1)[C@H](Nc1ccccc1)c1c(Cl)cccc1Cl 2409182 LQFPQWOJYSHODP-VWLOTQADSA-N 496.415 8.996 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccccc1Br 2451959 UZTFOINOLIXXFS-UHFFFAOYSA-N 499.821 6.081 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3OC)nnc2-c2cccc(C)c2)cc1 2453850 XFOVXSYOTCBXQO-UHFFFAOYSA-N 488.613 5.689 0 40 JKAB C[C@H](NC(=O)CSc1nc2scc(-c3ccccc3Cl)c2c(=O)n1C)c1ccccc1 2650519 SKYKZOFOXNQHJO-AWEZNQCLSA-N 470.019 5.285 0 40 JKAB Cc1ccc(NC(=O)[C@H](Sc2nnc(Cc3ccccc3F)n2N)c2ccccc2)cc1Cl 2651967 BKEMNHSBZPCJGI-JOCHJYFZSA-N 481.984 5.156 0 40 JKAB COC(=O)CN1C(c2cc(OC)c(OC)c(OC)c2)=Nc2ccc(Cl)cc2[C@@H]1c1ccccc1 2689653 KXXAMYCXTWPBSS-DEOSSOPVSA-N 480.948 5.022 0 40 JKAB COc1ccc2[nH]c(C)c(CCN(Cc3cccnc3)C(=S)Nc3cc(C)cc(C)c3)c2c1 2722547 LDROZNXBIRXYRB-UHFFFAOYSA-N 458.631 5.938 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)sc2c1CC[C@@H](C)C2 2742103 CRZGKSFOLNDURP-GOSISDBHSA-N 498.648 7.134 0 40 JKAB CC1=CC(C)(C)N(C(=O)c2ccc(F)cc2)c2ccc([C@]3(C)c4ccccc4NC(C)(C)[C@H]3C)cc21 3139616 AHVFUWHJXQKDDY-XFSFLGPDSA-N 482.643 7.814 0 40 JKAB COc1ccc(-n2nnnc2S[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1 3221287 SBURYDNQDABCET-FQEVSTJZSA-N 486.384 5.450 0 40 JKAB O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)Nc1ncc(C(F)(F)F)cc1Cl 3244887 IVTDDXUVJPGCDN-UHFFFAOYSA-N 499.272 5.782 0 40 JKAB CCc1cccc(CC)c1-n1c(SCC(=O)N2c3ccccc3C[C@H]2C)nnc1-c1cccnc1 3262095 VGOXEDQLHRTJOT-LJQANCHMSA-N 483.641 5.524 0 40 JKAB CCOc1ccc2nc(SCC(=O)Nc3ccc(C(=O)Nc4ccc(OC)cc4)cc3)sc2c1 3266077 WCNOHOZPSHRKGP-UHFFFAOYSA-N 493.610 5.687 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)c1C 3332278 XIEXXGKVGPPOJV-UHFFFAOYSA-N 468.025 5.413 0 40 JKAB CCCCOc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)cc1OC 3357272 QPIXCVMKLBVDMP-UHFFFAOYSA-N 475.408 6.321 0 40 JKAB NC1=C(c2nc(-c3ccc(Br)cc3)cs2)CC(=O)N1c1cccc2ccccc12 3372897 VCEJPWPZBHTXTI-UHFFFAOYSA-N 462.372 5.790 0 40 JKAB Cc1ccc(OCC(=O)Nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)cc1C 3406761 FTEUSSCUITYNRV-UHFFFAOYSA-N 450.494 5.275 0 40 JKAB CCCCCN(CCCCC)CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC=C1C=C(C(C)C)CC[C@@H]12 4804091 WMBWPJZWAYTXBH-PMZSPYDXSA-N 485.797 8.347 0 40 JKAB O=[S@](Cc1ccccc1)/C(=C/NC(=S)Nc1cc(Cl)ccc1Cl)c1ccccc1 5855158 WYMYBFALLYUDOE-YUFDSAJQSA-N 461.439 6.227 0 40 JKAB Cc1ccc(OC[C@H](O)CN2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@@H]42)cc1 6245556 DBPRTXMMIJEAHQ-GIGWZHCTSA-N 458.646 6.130 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(C3CCCCC3)S(=O)(=O)c3ccccc3C(F)(F)F)cc2c1 6282501 ZCNZZLIACNAEPF-UHFFFAOYSA-N 494.535 5.079 0 40 JKAB Cc1cccc(NCc2nnc(S[C@@H](C)C(=O)Nc3c(C)cccc3C)n2-c2ccccc2)c1 6442611 ZGXJYCONHUZWMO-NRFANRHFSA-N 471.630 5.924 0 40 JKAB Oc1ccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)[nH]2)cc1 6445696 QSPXFHZEUBVRQF-UHFFFAOYSA-N 470.164 6.641 0 40 JKAB CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1ccc(C(C)(C)C)cc1 6860742 QRTSQXLUXSOGIF-UHFFFAOYSA-N 498.652 6.224 0 40 JKAB CCN(CC)c1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@H]2c2c[nH]c3ccccc23)cc1 8442914 JOFWANIXBKWXLC-NDEPHWFRSA-N 486.019 6.595 0 40 JKAB O=C(COc1ccc(Cl)cc1)Nc1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCCC2 8589795 FJHLJDGNPHUXSQ-UHFFFAOYSA-N 475.397 6.204 0 40 JKAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cc(Br)ccc1OC 8589802 WAEBHHQLCDXCRI-UHFFFAOYSA-N 453.292 5.527 0 40 JKAB c1ccc(COC[C@@H]2O[C@@H](c3ccccc3)C[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 8665345 PWGCIYZSXZNVPZ-NXVJRICRSA-N 494.631 6.904 0 40 JKAB CCCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 8816182 NPBJCJLAZXKZOF-AREMUKBSSA-N 452.558 6.143 0 40 JKAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccc(Cl)c(C)c3)C2)nc2ccccc21 8828288 ABNVCNHLHLNVRH-IBGZPJMESA-N 475.976 5.606 0 40 JKAB COc1ccccc1-c1nnc(SCC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)n1C 9054041 YZBJCRDHFRLYFH-GOSISDBHSA-N 458.587 5.127 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)c1C 9128188 OYNKCLGXXVZTDZ-UHFFFAOYSA-N 451.498 5.012 0 40 JKAB FC(F)(F)c1cccc(N2CCN(CCCCCCOc3cccc4ccccc34)CC2)c1 9183500 OJWIVBSBUIUCGW-UHFFFAOYSA-N 456.552 6.620 0 40 JKAB CCOc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3-c3cccc(C)c3)n2)cc1 9185117 ZYOCSQNSUNSQPP-UHFFFAOYSA-N 469.570 5.984 0 40 JKAB Cc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@@H]3c1ccccc1 9210481 JAHNWKGTDRCLLG-DEOSSOPVSA-N 470.536 5.880 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nnc2-c2cccc(Cl)c2)cc1 9243666 YDSHTJPDZPOGFF-UHFFFAOYSA-N 474.977 5.503 0 40 JKAB CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@@H]1c1cccc(F)c1 9345419 MAFYEFGSIFUXSD-LOSJGSFVSA-N 470.573 6.316 0 40 JKAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cc4ccccc4)cc3)s2)c1 9364334 BQKQCWDIYWDTSC-UHFFFAOYSA-N 474.611 5.420 0 40 JKAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc3ccccc3oc2=O)c(OC)c1 9414375 PWDXKRSHHGBWAY-UHFFFAOYSA-N 484.464 5.061 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 9424408 IZJLWYVSLWKGMR-UHFFFAOYSA-N 494.060 6.072 0 40 JKAB O=C(Cc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1)N1CCCC[C@H]1c1cccnc1 9425306 ZLJATCGIPAGIHH-KRWDZBQOSA-N 462.418 5.866 0 40 JKAB CCOc1cc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1cccc(Cl)c1 9429230 AEPJKHBOWCWRTE-MGEFZWHJSA-N 489.015 5.955 0 40 JKAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(CCC)c2cc1Cl 9448930 WZFXPSZSAGDXPP-NRFANRHFSA-N 485.964 5.790 0 40 JKAB CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)C(c1ccccc1)c1ccccc1 9492824 OFCLCTIQRWGSAC-VWLOTQADSA-N 450.538 5.095 0 40 JKAB CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3sc4ccccc4c3Cl)cc21 9561427 GQKRBSPTETUFAH-UHFFFAOYSA-N 469.010 5.563 0 40 JKAB CCCN(C(=O)c1ccc(OC)c(OC)c1)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 9606898 VMBUNGUUKWTMQL-UHFFFAOYSA-N 464.631 6.932 0 40 JKAB Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 9635931 ARYGPPJLPGHWEJ-UHFFFAOYSA-N 471.969 6.737 0 40 JKAB Cc1ccc(NC(=O)Cc2nc(CSc3nncn3-c3cccc(Cl)c3)cs2)cc1 9730917 UEETVWDGDNXPLM-UHFFFAOYSA-N 455.996 5.159 0 40 JKAB O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1ccc(OCCC2CCCCC2)cc1 9805961 SWVVXZDZQXWVDB-UHFFFAOYSA-N 481.612 5.242 0 40 JKAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccccc2)c2cc(Cl)ccc23)cc1C 9830019 RJHCEYBRFAUCPY-UHFFFAOYSA-N 463.950 5.124 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3c(oc4ccccc43)c2=O)cc1 9834295 UNCSUZVXJGIEMB-UHFFFAOYSA-N 469.566 5.788 0 40 JKAB CCCCc1ccc(NC2=C[C@@H](c3ccc(F)cc3)N(c3ccc(CCCC)cc3)C2=O)cc1 9968670 DJXSTJICRAWNIW-LJAQVGFWSA-N 456.605 7.595 0 40 JKAB CCN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccsc12 9969242 KRIMGENIGHUROT-UHFFFAOYSA-N 491.642 5.322 0 40 JKAB CCOc1ccc(C2=N/C(=C/c3ccc(OC(=O)c4ccccc4OC)c(OCC)c3)C(=O)O2)cc1 10001815 PPRBCHMVPFCEPD-CJLVFECKSA-N 487.508 5.056 0 40 JKAB Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 10003771 YFBCOXRHLQECSQ-UHFFFAOYSA-N 459.527 5.276 0 40 JKAB Brc1cc2c(c(CSc3nnc(Cc4ccccc4)o3)c1)O[C@H](c1ccccc1)OC2 10219968 YLDHNHJMIYAKOD-HSZRJFAPSA-N 495.398 6.323 0 40 JKAB CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 10692316 OKUKVAZKZZEVFP-UHFFFAOYSA-N 469.434 5.297 0 40 JKAB COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(-c4ccccc4)cc3)s2)cc1OC 11025574 HUPZJZHBTHWNIN-UHFFFAOYSA-N 494.638 5.324 0 40 JKAB CSc1cccc(-n2nnc(C(=O)OCc3nc(-c4ccc(Cl)cc4)oc3C)c2C)c1 12416116 CGPBJOZMGOBSRE-UHFFFAOYSA-N 454.939 5.271 0 40 JKAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(Cl)cc23)c(Br)c1 12446995 LJAVYMZJERQDJS-UHFFFAOYSA-N 498.833 6.752 0 40 JKAB CCC(CC)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1 12529036 MNWVNKXZTMDAHR-UHFFFAOYSA-N 471.070 6.282 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccccc1Cl 12556120 TYBITWXBUKGESQ-QHCPKHFHSA-N 476.363 6.200 0 40 JKAB O=C(O)CCC(=O)N1N=C2/C(=C/c3ccccc3Cl)CCC[C@H]2[C@H]1c1ccccc1Cl 12564356 ALXMPPFYNAVIHA-XJUJFRCLSA-N 457.357 5.981 0 40 JKAB CC(C)N(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(Nc2ccccc2)cc1 12586256 BUZNXMZJFPQOEU-UHFFFAOYSA-N 488.569 5.743 0 40 JKAB CC(C)C(=O)N1CCC(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1 12754375 LNXSKBPJBZFHAA-UHFFFAOYSA-N 479.024 5.046 0 40 JKAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@H](CCSC)c2nnc3ccccn23)cc1 12783586 MNAVWHUJUSJYIV-XMMPIXPASA-N 499.640 5.429 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 12785619 WISDXJUSTOBIKM-MRXNPFEDSA-N 483.519 5.527 0 40 JKAB CC(=O)N[C@H](CC(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(C)cc1 12982654 JJESQWMMMODGOF-WNCULLNHSA-N 474.004 5.645 0 40 JKAB COc1cccc(-c2nnc(S[C@H](C(=O)N3CCCCC3)c3ccccc3)n2Cc2ccco2)c1 13114690 RJSNIDPYLVZOHZ-DEOSSOPVSA-N 488.613 5.441 0 40 JKAB CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@@H]1CCCc2ccccc21 13114757 AMYOKMKLRFUUPL-HSZRJFAPSA-N 457.603 5.389 0 40 JKAB C[C@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)C(=O)N1CCN(Cc2ccccc2)CC1 13129030 VRBUENQWBDWXAA-QFIPXVFZSA-N 489.689 5.140 0 40 JKAB O=C1/C(=C\Nc2cc(Cl)ccc2Cl)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 13302770 XGBGVSNAWOOPFB-PDGQHHTCSA-N 477.269 6.652 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@H](CC)c3nnnn3C(C)(C)C)cc2c1 13494432 JIPXOTANNMCUGQ-RUZDIDTESA-N 488.636 5.130 0 40 JKAB CC(=O)c1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1 13497714 VYNXHMBTQYAWDA-SANMLTNESA-N 495.044 5.980 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2)cc1 13669488 DMTSGPBWZANHPF-OAQYLSRUSA-N 494.657 5.456 0 40 JKAB O=C(NCc1cccnc1)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21 13686806 DQQYPKFLFXNWRV-UHFFFAOYSA-N 452.539 5.846 0 40 JKAB C[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13708531 SSFUTKRKXXJPMZ-QHCPKHFHSA-N 450.582 5.541 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)n2nc(SCc3ccccc3)nc2N1 13786466 SYFCUMLRJJIFBZ-JOCHJYFZSA-N 473.627 5.868 0 40 JKAB CCCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1 13810344 VETRCSQNNFPDMR-XNMGPUDCSA-N 491.429 7.179 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)Nc1cccc(C(F)(F)F)c1 13955534 RMWLJTFIDYZUTN-VWLOTQADSA-N 477.486 6.069 0 40 JKAB COc1ccc(-c2nn(Cc3ccccc3F)c(-c3ccc(OC)cc3)c2Br)cc1 13960525 OYFBMYBJRDMAMP-UHFFFAOYSA-N 467.338 6.184 0 40 JKAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12 14019525 LGKVRBCESSQSOD-SANMLTNESA-N 473.529 5.002 0 40 JKAB COC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)ccc1Cl 14155066 WPKUXTIVJZYBHF-UHFFFAOYSA-N 493.368 5.142 0 40 JKAB CCOc1cc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cc(OCC)c1OCC 14270335 NPWJHYUYGFGVAB-UHFFFAOYSA-N 473.378 5.022 0 40 JKAB COc1c(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc2ccccc2c1Br 14278009 FDFOINYRHWQYBT-UHFFFAOYSA-N 487.353 6.980 0 40 JKAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1ccc(C2CCCCC2)cc1 14278042 PNBHGXSFWRATDZ-UHFFFAOYSA-N 498.623 7.692 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(F)cc3)CC2)cc1 14291211 ZVKUBXPHDYELJG-UHFFFAOYSA-N 451.929 5.002 0 40 JKAB C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12C[C@H]3C(=O)N4CCC=C4C(=O)N3[C@@H]1Nc1ccccc12 15148178 SUUCBHITXBJOGT-JMGSXGSMSA-N 485.672 5.596 0 40 JKAB biogenic COc1ccc(C(=O)c2oc3ccc(NC(=O)c4ccccc4Br)cc3c2C)cc1 15729530 VDINJYGBHPHOAN-UHFFFAOYSA-N 464.315 5.996 0 40 JKAB biogenic CC[C@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1c(C)cccc1C 15783737 GFRDGEQZYMHUHG-LADGPHEKSA-N 482.609 5.785 0 40 JKAB CC(C)(C)C(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 15913376 BSGJNODAYNEVLF-UHFFFAOYSA-N 469.529 5.091 0 40 JKAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)cc1 15980842 IZFKEUGYPBQIRE-QHCPKHFHSA-N 482.458 5.249 0 40 JKAB O=C(COc1ccccc1)Nc1ccc(OC(=O)COc2ccccc2)c(-c2nc3ccccc3o2)c1 16490683 VLMMXETVOBLBKF-UHFFFAOYSA-N 494.503 5.497 0 40 JKAB CCCCOc1ccc([C@@H](CC(=O)c2ccc(Cl)cc2)Nc2ccc(Br)cc2)cc1 16639243 LBQHQPHDSSZXAI-XMMPIXPASA-N 486.837 7.708 0 40 JKAB Cc1cccc(NC(=O)Cn2nc(-c3ccccc3Br)n(-c3ccccc3)c2=S)c1C 16769170 MTJFLTPYMCUGRV-UHFFFAOYSA-N 493.430 6.088 0 40 JKAB COc1cccc(Cn2c(SCc3nc(-c4ccc(C)cc4)no3)nc3ccsc3c2=O)c1 16843260 AXSUZNBKAUQPPC-UHFFFAOYSA-N 476.583 5.166 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846229 FWQSEOBYMMEGKQ-UHFFFAOYSA-N 477.611 5.387 0 40 JKAB CCOc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc(OCC)c1OCC 17307133 UAELWOCRTIPRPC-UHFFFAOYSA-N 488.584 5.728 0 40 JKAB Cc1cccc2c(=O)[nH]c(/C(Cl)=C/c3cccc(NC(=O)c4ccccc4Cl)c3)nc12 18076402 HAISYDBIUNHCBS-MOSHPQCFSA-N 450.325 5.874 0 40 JKAB CC(C)n1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc2ccccc2c1 18201310 HCFNZMZKLYEGHU-UHFFFAOYSA-N 477.565 5.063 0 40 JKAB O=C1C(Cl)=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(Cl)cc1 19793192 ICPQLQOMHIJZRB-UHFFFAOYSA-N 492.406 5.071 0 40 JKAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(SC)cc2)C2CCCCC2)cc1 20015513 GUWFIASVIRQIRZ-LJQANCHMSA-N 490.691 5.008 0 40 JKAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cc2ccccc2c(Br)c1OC 20139271 PJSPQDPYINDDTD-UHFFFAOYSA-N 482.330 5.624 0 40 JKAB COc1ccccc1-c1cc(C(=O)Nc2nnc(C(F)(F)F)s2)c2ccc(Cl)c(C)c2n1 20295559 AKPPUQMOAKZETP-UHFFFAOYSA-N 478.883 5.995 0 40 JKAB O=S(=O)(c1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1)N1CCc2ccccc21 20533708 TXOUUENKNBTYHZ-UHFFFAOYSA-N 478.426 5.554 0 40 JKAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 20611013 MCXWHDQXSROFNP-UHFFFAOYSA-N 499.796 5.941 0 40 JKAB CCOc1ccccc1/N=c1\oc2c(C)ncc(CO)c2cc1C(=O)Nc1ccccc1Cl 20617432 UIRYSYOUENMJQQ-GNVQSUKOSA-N 463.921 5.165 0 40 JKAB C[C@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)Nc1ccc(Cl)cc1F 21937507 KCEFDNKMRHEDMX-LHSJRXKWSA-N 492.963 5.571 0 40 JKAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3c(C)cccc3C(C)C)cc2)S(C)(=O)=O)cc1 22231868 HTUQQVRSXVKCND-UHFFFAOYSA-N 480.630 5.411 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)c2ccccc2C)cc1 22275152 YIIIMNFEZVSJHB-UHFFFAOYSA-N 498.648 5.728 0 40 JKAB Cc1ccc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2-c2ccccc2C)cc1 22409589 ATCCQROVVGXCIR-UHFFFAOYSA-N 463.006 6.125 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccccc1 22530188 HAGSLHUITIYGCN-RUZDIDTESA-N 485.049 5.823 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(C)c(C)c2)cc1 22562448 VJRSVGKQUBCOFQ-UHFFFAOYSA-N 456.369 6.634 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 22567448 DTCHOMPLTQPPMB-UXBLZVDNSA-N 459.785 7.575 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 23562276 YSXKIECZAAKFLM-OAHLLOKOSA-N 469.492 5.467 0 40 JKAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N(C)Cc4c(F)cccc4Cl)c23)C1 25765011 WRIVOTOMZRZTMW-HNNXBMFYSA-N 475.033 5.077 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H](NCc1coc(-c2cccs2)n1)c1ccccc1 25947588 TYNIHUUZXUJMBH-HXUWFJFHSA-N 457.477 5.892 0 40 JKAB COc1ccc2cc(C(=O)NC(C)=O)/c(=N/c3ccc(-c4nc5ccc(C)cc5s4)cc3)oc2c1 27474803 LRGJDAZATLDRKU-WCTVFOPTSA-N 483.549 5.535 0 40 JKAB Cc1ccc(Oc2ccc(Cl)cc2NC(=O)COC(=O)[C@H]2CCCN(C(=O)c3ccoc3)C2)cc1 27695053 RYHSBOUGTRXVFB-SFHVURJKSA-N 496.947 5.068 0 40 JKAB COc1ccc(Cl)cc1NC(=O)Nc1c(C)nn(Cc2ccc(Br)cc2)c1C 27921564 SCFAZLJUVPTNMK-UHFFFAOYSA-N 463.763 5.617 0 40 JKAB CCCc1c(C(=O)Nc2cccc(C(C)=O)c2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026836 CIUVCRATYUEIKU-UHFFFAOYSA-N 465.513 5.483 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)/C(=C/c4cn(C)c5ccccc45)N=C3c3ccccc3)c2c1 33433935 APFOFVQPKHNSCO-YUMHPJSZSA-N 474.564 5.541 0 40 JKAB CC(=O)c1sc(N2N=C3/C(=C\c4ccccc4Cl)CCC[C@H]3[C@@H]2c2ccccc2Cl)nc1C 33459511 TVUDQEUXLLGPQC-FZQMEGEGSA-N 496.463 7.762 0 40 JKAB CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 33793025 AEHBZNHLQOOAEL-UHFFFAOYSA-N 489.428 5.132 0 40 JKAB COc1ccc([C@@H]2[C@H](C(=O)NCCC(C)C)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1 34771579 OVYBOXDTZGAZRX-KAYWLYCHSA-N 472.585 5.351 0 40 JKAB COc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OCC(C)C 34848459 VPEDAUACOQRVSR-JMIUGGIZSA-N 466.386 6.273 0 40 JKAB COc1ccc(CCN2C(=O)/C(=C/c3ccc(-c4c(Cl)cccc4Cl)o3)SC2=S)cc1 35041515 YYWXBAWZNQYWBT-MOSHPQCFSA-N 490.433 6.706 0 40 JKAB O=C1c2cc(Br)ccc2[C@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 35326845 SFJPQEKQUIGHEN-AREMUKBSSA-N 468.350 6.430 0 40 JKAB O=C(N[C@H](C(=O)O)c1ccccc1Br)OCC1c2ccccc2-c2ccccc21 38528717 YSSWSOALPZVFGM-NRFANRHFSA-N 452.304 5.114 0 40 JKAB COc1ccc(N(Cc2nc(-c3ccccc3)oc2C)S(=O)(=O)c2ccc(OC)cc2)cc1 48989747 FBDUARSUONEASR-UHFFFAOYSA-N 464.543 5.063 0 40 JKAB CCOc1cccc(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4ccc(C)cc4)no3)CC2)c1 49006515 WHDHBQJETARRPR-UHFFFAOYSA-N 497.599 5.039 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1 57316357 MSBUFFJWEAXRTF-UHFFFAOYSA-N 487.419 5.693 0 40 JKAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641028 LLLKBVDGSZXLLY-SANMLTNESA-N 486.620 5.100 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCC(C(=O)Nc2ccccc2)CC1 58160425 VJLXIPAITZCJCG-SANMLTNESA-N 457.574 5.034 0 40 JKAB CCc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)cc1 64558198 IJXDUXUBUFHADJ-JOCHJYFZSA-N 451.519 5.028 0 40 JKAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)NCc1ccc(Cl)cc1 67207987 GEXYGZLHLUXUPM-UHFFFAOYSA-N 476.842 5.074 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)cc1C 67217388 OZKPNXRRPGMFNH-UHFFFAOYSA-N 486.018 5.457 0 40 JKAB C[C@@H](CN1CCN(C(=O)c2cccc(Cl)c2Cl)CC1)OC(=O)c1cccc(Cl)c1Cl 69894308 SRSDKBNELJUZER-ZDUSSCGKSA-N 490.214 5.304 0 40 JKAB C[C@@H]1[C@@H](N2CCOCC2)Oc2cc3c(cc2[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCO3 73417809 SICREJOSBMSSEJ-ZUIZJCIVSA-N 481.633 5.535 0 40 JKAB CO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C\c1csc(-c2csc([C@@H](C)/C=C/C=C/C(C)C)n2)n1)OC 82172512 XKTFQMCPGMTBMD-SHSWPDENSA-N 487.691 5.818 0 40 JKAB Nc1nc(SCC(=O)Nc2cccc(Oc3ccccc3)c2)nc2sc3c(c12)CCCC3 89845840 VJKOIUXSXYUUKD-UHFFFAOYSA-N 462.600 5.675 0 40 JKAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 101031461 PECAFILTICSZFF-WXNNJLFXSA-N 475.383 5.026 0 40 JKAB COc1cc([C@H]2CC3=Nc4ncnn4[C@H](c4ccccc4Cl)C3=C(O)C2)cc(OC)c1OC 102678615 CVJGGAXOYBJTHP-WHEQGISXSA-N 466.925 5.023 0 40 JKAB CCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCc1cccc(Cl)c1 107032590 GXXOLMPSSUQHEA-UHFFFAOYSA-N 476.798 6.701 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1 107618036 BJKFEWKYBZKHSK-QHCPKHFHSA-N 450.560 5.432 0 40 JKAB CCCOc1c(I)cc(C(=O)Nc2ccc3ccccc3c2)cc1OC 107695006 IHRQDFXQLHBLMQ-UHFFFAOYSA-N 461.299 5.494 0 40 JKAB C[C@H](NC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F)c1ccccc1 169683117 WVCYMMICQFYOKM-AFAVFJNCSA-N 466.866 5.827 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccccc1 214077189 MAIGXXWBCAXYIE-BUVRLJJBSA-N 479.985 6.554 0 40 JKAB O=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1Cc1ccccc1Br 215098304 YCAMVYDEVJUZMX-LPYMAVHISA-N 498.373 6.404 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 222507798 FGDCTASFDYADHB-OAQYLSRUSA-N 467.462 5.559 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222542926 RGNXGFIVBMQNAH-IADCTJSHSA-N 486.656 5.939 0 40 JKAB COc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222663365 ISPMOVOHYADOCJ-MHZLTWQESA-N 493.047 5.303 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 222712387 CQBCXXUOCSREJX-SANMLTNESA-N 481.011 5.434 0 40 JKAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 222787043 FIDNDBUJFJJHJM-LJQANCHMSA-N 471.812 5.358 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 222847161 OSOHNMVJRCNYKR-LJQANCHMSA-N 457.058 5.902 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 222973137 JEXSWZOVPOQJHQ-KRWDZBQOSA-N 493.475 6.002 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)c(Br)c1 223245292 UYGPESWMJXWBDM-GOTSBHOMSA-N 499.478 5.337 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1 223317499 XZYSNHWIIKJZGA-JOCHJYFZSA-N 461.071 5.853 0 40 JKAB COc1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1cc(C(C)C)c(OC)cc1C 223336172 ASZJCJMTZYKFMD-UHFFFAOYSA-N 475.994 6.382 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 223420231 RLEOJUFFVXDRJH-KRWDZBQOSA-N 451.394 5.014 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223698911 NHNFCHPQPBKYGA-QHCPKHFHSA-N 495.516 6.259 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)cc1 223905040 IDNJOBJNIVLSEY-CLJLJLNGSA-N 453.615 5.424 0 40 JKAB CCc1ccc([C@@H](C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 223920877 LHLVFNMESJXVLU-GOSISDBHSA-N 460.665 5.027 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 224021753 JMQMPIKUKWIJLW-VWLOTQADSA-N 483.439 5.702 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COc1ccccc1C 224102742 MIXYFQMFSCSGBS-UHFFFAOYSA-N 464.993 5.507 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 224185821 VNQGCEAOFHXIRN-MHZLTWQESA-N 477.048 5.666 0 40 JKAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccccc1C(C)C 224233505 JBSWQMJXIWVFKW-UHFFFAOYSA-N 458.602 5.356 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224258021 HRKMVBKALASRSQ-AREMUKBSSA-N 460.593 5.231 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OCC)c(OCC)c1 224302764 HJPSDSZNFYZXQC-JOCHJYFZSA-N 475.029 5.014 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 224448962 DGIWBHLIWYCTSN-QHCPKHFHSA-N 491.459 5.855 0 40 JKAB Cc1cc(C)cc(N(CCCC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)c1 224686413 HJARWUUXYNAZCB-UHFFFAOYSA-N 464.631 5.079 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224732433 GAFCKGXKIBEJCG-SFHVURJKSA-N 477.432 5.547 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 224797986 WSIVPLQDAFQEHB-XMMPIXPASA-N 493.475 6.040 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 224808411 BLMWQHKIFDVGEX-JOCHJYFZSA-N 479.448 5.569 0 40 JKAB O=C(O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)cc1 224881976 WVNQBPMNCOLHJC-PKTZIBPZSA-N 491.956 5.576 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1C 224892388 NWALGDUKJMNZBD-MHZLTWQESA-N 493.047 5.500 0 40 JKAB CCc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 225113333 AARCZYZBENEXEQ-HXUWFJFHSA-N 485.049 5.592 0 40 JKAB Cc1cc(C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)ccc1NS(=O)(=O)c1ccccc1 225151162 GVUSXIRTZHLOPE-UHFFFAOYSA-N 481.599 5.005 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 225507869 XSLMNTYAFYRMGV-RUZDIDTESA-N 497.010 5.414 0 40 JKAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)cc1 225575705 XFLYQKXQFXAJKI-IZLXSDGUSA-N 495.652 5.490 0 40 JKAB CCc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 225606102 SAPQBKMDNDGGFO-FQEVSTJZSA-N 450.604 5.015 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225659388 LVVYDUILQOKZAQ-GCJKJVERSA-N 462.993 5.197 0 40 JKAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1 225690847 FCJGKVQWOCSHEE-SXOMAYOGSA-N 481.625 5.182 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cc(C)cc(C)c1 225695647 SVNBHBBQCKSMOL-WZONZLPQSA-N 463.449 5.875 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1 225707237 HCKTZOPXWRDQKW-QGZVFWFLSA-N 495.458 5.011 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1 225711368 RRAGONDEIBOYBY-INIZCTEOSA-N 497.886 5.384 0 40 JKAB CCCCc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1 225832707 HUUIXSMUAMVOTH-XLNRJJMWSA-N 464.587 5.518 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225833382 KXOABBWCTWVINH-UHFFFAOYSA-N 485.418 5.023 0 40 JKAB Cc1ccc(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)cc1N1CCCC1=O 225870295 TZCNYPIBYXZOTN-UHFFFAOYSA-N 456.055 6.007 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)C1 225984532 MPJPXKKUFGEVDK-RTBURBONSA-N 472.102 5.801 0 40 JKAB CC[C@@H](C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)CC1)c1ccccc1 257233075 GNQXKVFGVYRWBM-AREMUKBSSA-N 497.079 5.924 0 40 JKAB Cc1ccc(Oc2cc(C)nc([C@H]3CCCCN3C(=O)c3cccc(-c4cncnc4)n3)n2)cc1 257239869 HRDSXKGJRZUUAY-XMMPIXPASA-N 466.545 5.105 0 40 JKAB O=C(N1CCC[C@@H]1c1cccc(Cc2ccccc2F)n1)C1(Cc2ccccc2)CCOCC1 257264871 LWICNFJUMWFRKD-HHHXNRCGSA-N 458.577 5.515 0 40 JKAB CC(C)=CCC[C@]1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(C(=O)OC(C)(C)C)CCO3 257277942 OACOMWYBHMEKLB-BUIBWNALSA-N 473.610 5.373 0 40 JKAB COc1ccc(-c2nccc([C@H]3CCCN3C(=O)C3(c4cc(C)cc(C)c4)CCOCC3)n2)cc1 257279238 OFRPSIQJQRNWKV-AREMUKBSSA-N 471.601 5.181 0 40 JKAB COc1ccc(C(=O)O)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)c2ccccc2)c1 257295441 QYHHSJHURAONBZ-KRWDZBQOSA-N 453.922 5.216 0 40 JKAB O=C(C[C@H]1CN(C(=O)CCc2ccc(F)cc2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1 257300023 RSPKCEUBQZPIQL-OFVILXPXSA-N 487.015 5.110 0 40 JKAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N(C(=O)c1nccc3ccccc13)[C@H]2Cc1ccccc1 257321230 WASJUQPSAFPGOV-COJYKABBSA-N 467.613 5.240 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccc(Cl)c(Cl)c2)cc1 408548188 QICSIOTWNVKALY-UHFFFAOYSA-N 497.831 6.098 0 40 JKAB Cc1ccccc1N(CC(=O)Nc1ccccc1C(C)C)S(=O)(=O)c1ccc(Cl)cc1 408548427 RKIAQTAYTMRNPG-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC(=O)c1cccc(Cl)c1 408550724 GXFBSRBTGZQGBB-UHFFFAOYSA-N 495.782 5.164 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1NC(=O)c1ccc(Cl)cc1 408558974 UUHLEUUXHVZORS-UHFFFAOYSA-N 458.967 5.409 0 40 JKAB CCOc1cc(CNc2ccc(Br)cc2C)ccc1OCC(=O)Nc1cccc(C)c1 408609293 MVKVRSXNNKCUTD-UHFFFAOYSA-N 483.406 6.094 0 40 JKAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1 408616447 GKQGMQFLGRVRFU-YULRPQQCSA-N 480.674 5.564 0 40 JKAB CCOc1cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)ccc1OCc1ccc(Cl)cc1 408631915 NELJWYPZSSDRTL-UNOMPAQXSA-N 460.939 5.481 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C(=O)N1CCCCC1 408637087 XIVJRYXEUPPDBQ-UHFFFAOYSA-N 464.587 5.001 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3ccc(C)c(C)c3)cc2)C1 408665931 RVPGDADRXHSDQE-JOCHJYFZSA-N 486.568 5.193 0 40 JKAB O=C(Nc1ccc(F)cc1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408694302 IPPSNBKWJBJPCM-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3ccc(C)c(C)c3)nn2-c2ccc(Br)cc2)cc1 408694516 JWEJUMNDQOMKBY-UHFFFAOYSA-N 461.363 5.874 0 40 JKAB O=C(COC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1)c1ccc(Cl)cc1 408696413 BESQRMSCANNYIU-UHFFFAOYSA-N 452.297 5.281 0 40 JKAB CCc1nnc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)s1 408749645 IFGGYTFEJOFRME-UHFFFAOYSA-N 490.035 5.347 0 40 JKAB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3ccc(Br)c(C)c3)cc2)CC1 408860722 COIWASXDWMSITL-UHFFFAOYSA-N 494.433 5.341 0 40 JKAB Cc1cc(C)cc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 409019213 YKGYOQOVVMPVKL-UHFFFAOYSA-N 491.440 5.482 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccccc2Cl)c(Cl)c1 409041738 VLWYWSQLRGVZEQ-STZFKDTASA-N 469.393 6.177 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C1=O 409058722 KSHFOINAUBRWPC-ODLFYWEKSA-N 470.805 7.062 0 40 JKAB Cc1ccccc1NCc1cc(Br)cc(Br)c1OCc1ccccc1Cl 409110144 SJDKYHPXLGLGTA-UHFFFAOYSA-N 495.642 7.365 0 40 JKAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1 409129783 SMHKSOFNTRVPBJ-ITYLOYPMSA-N 468.578 6.660 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)cn(Cc3ccccc3)c12 409138368 APZIGRBNMKOVNT-ITYLOYPMSA-N 466.606 6.531 0 40 JKAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/C(C)=C/c3ccccc3)C2=O)ccc1Cl 409158341 KXIZXOABRPRYRG-NKDOZWPPSA-N 498.988 5.528 0 40 JKAB COc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Br)c1OCc1cccc(F)c1 409196570 PTCMDIOWMQKULC-UHFFFAOYSA-N 485.180 7.095 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1cccc(C)c1 409211451 NVJSSJUKPQITTE-ZVHZXABRSA-N 479.985 6.867 0 40 JKAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O 409248203 GUEPXWOWCGESPF-FYJGNVAPSA-N 450.491 5.053 0 40 JKAB CCOC(=O)C1=C(C)N=C(SCc2cccc(C)c2)N[C@@H]1c1cccc(Br)c1 409333377 GQPNTAJKLCJISL-HXUWFJFHSA-N 459.409 5.528 0 40 JKAB O=C1Oc2ccc3ccccc3c2C2=C[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]12 409336158 SREDWXRFEGOQLV-CSZVXOJQSA-N 471.512 5.362 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(C)cc2)C(C)C)n1CC 409349803 RLDJMTMHZPLEHU-QHCPKHFHSA-N 493.677 5.335 0 40 JKAB CCOc1cc(CNc2cc(Cl)ccc2C)ccc1OCC(=O)Nc1cc(C)ccc1C 409375356 JMNCOQAPDMUEQA-UHFFFAOYSA-N 452.982 6.294 0 40 JKAB CC1(C)C=C(CN2CCN(c3ccccc3F)CC2)c2ccccc2N1C(=O)c1ccccc1 575473073 DHQFOBQVMGZXMH-UHFFFAOYSA-N 455.577 5.470 0 40 JKAB COc1cc(OC)cc(-c2nc(S/C(=C/c3cc(C(C)C)c(OC)cc3C)C(=O)O)n[nH]2)c1 1526039744 BBJCOBWUTYJVPW-SRZZPIQSSA-N 469.563 5.147 0 40 JKAB Cc1ccc(CN2Cc3ccccc3CC3(CCN(C(=O)Cc4ccc(Cl)cc4)CC3)C2=O)cc1 1565553440 YVOBFLQENNSMFY-UHFFFAOYSA-N 487.043 5.585 0 40 JKAB CCCC(=O)Nc1sc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(C)c1C(=O)OC 871413 XWKDXZQRAIXFFV-UHFFFAOYSA-N 462.877 5.506 0 40 JKAB CCOc1cc(NC(=O)c2ccccc2OCC)c(OCC)cc1NC(=O)c1ccc(F)cc1 928818 UPLQUZCLECIGSK-UHFFFAOYSA-N 466.509 5.526 0 40 JKAB COc1cc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4C(C)C)coc3c2)cc(OC)c1OC 954167 XTXRTWMGEOMWAH-UHFFFAOYSA-N 490.508 5.954 0 40 JKAB Cc1cccc(C)c1NC(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)C[C@@H](C)CC4 1339615 NZPSTTOEARHJMI-ZDUSSCGKSA-N 477.659 5.689 0 40 JKAB CCc1ccccc1NC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1CC 1340125 YVVVXOHKAWSRBI-UHFFFAOYSA-N 478.647 5.327 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375436 DVYREOGBKKVIEM-VWLOTQADSA-N 498.656 5.395 0 40 JKAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2cccc(F)c2)cc1 1430337 ZISBSLXIVQOQME-SANMLTNESA-N 485.515 5.541 0 40 JKAB O=C(Nc1cccc(Cl)c1)Nc1cc2c(cc1C(=O)c1ccccc1Br)OCCO2 1441081 CXIUMEGZTDFFQW-UHFFFAOYSA-N 487.737 5.749 0 40 JKAB CCOc1ccc([C@]2(O)c3ccccc3-c3ccccc3[C@@]2(O)c2ccc(OCC)cc2)cc1 1661420 BWBGCCNQWGQCPW-KYJUHHDHSA-N 452.550 5.636 0 40 JKAB O=C1C(Nc2cccc(Cl)c2)=C(Sc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1 1810722 SIKINVRPYBPIRS-UHFFFAOYSA-N 455.366 5.978 0 40 JKAB CCCOC(=O)c1ccc(Oc2coc3cc(OCc4cccc(OC)c4)ccc3c2=O)cc1 2097136 VTTGKEAASGCXLH-UHFFFAOYSA-N 460.482 5.740 0 40 JKAB biogenic CC(C)(C)c1cc(OC(=O)/C=C/c2ccccc2)c(OC(=O)/C=C/c2ccccc2)c(C(C)(C)C)c1 2157341 IZEFETVLSKZORL-XPWSMXQVSA-N 482.620 7.519 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccc(Cl)cc2C)cc1 2345377 UJPCKQRWFOXQPT-UHFFFAOYSA-N 477.004 6.673 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccc(C(C)(C)C)cc1 2442797 YKBWXYBFMCYMIQ-UHFFFAOYSA-N 486.641 6.089 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc(Cl)c3)sc2c1 2444028 LUDAACOZYOBVHM-OAQYLSRUSA-N 474.925 5.815 0 40 JKAB CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C(C)(C)C)C3 2479617 SNQRYDJWYDFFPQ-QGZVFWFLSA-N 483.703 5.559 0 40 JKAB COc1ccc(-n2c(SCC(=O)c3ccc(F)c(F)c3)nnc2-c2ccccc2)cc1OC 2631474 JFEVLBNBJCOTSE-UHFFFAOYSA-N 467.497 5.205 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccnc2Cl)cc1 2642403 OEASTKXRYXPPKL-UHFFFAOYSA-N 479.993 5.036 0 40 JKAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cc(Br)ccc2OC)c(OC)c1 2646662 BXVKUTKFDIZBET-JOCHJYFZSA-N 469.335 5.246 0 40 JKAB O=C(NCCc1ccc(Cl)cc1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 2648544 UAIXTKYUSDVBAA-UHFFFAOYSA-N 482.911 5.132 0 40 JKAB COc1ccccc1Cn1cc2c(-c3ccc(Cl)cc3)nnc-2c2cc3c(cc21)OCCO3 2688468 GXVUOOPVMYHSOE-UHFFFAOYSA-N 457.917 5.685 0 40 JKAB Cc1cc(C(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)c(C)n1Cc1ccco1 2726150 QOKVPCMXTUKVDK-UHFFFAOYSA-N 471.380 5.269 0 40 JKAB Fc1cccc(-n2nc(-c3ccc(Cl)c(Cl)c3)c(Cl)c2-c2ccc(Cl)c(Cl)c2)c1 2733477 MUSUOEBLGMZMET-UHFFFAOYSA-N 486.588 8.612 0 40 JKAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4Cl)cc3N2)cc1 3011567 PZOFPZSOJZPNDW-PKOBYXMFSA-N 464.875 5.135 0 40 JKAB CCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc(Cl)c1OC(C)=O 3068690 XSZSMZLPUWPLFV-APSNUPSMSA-N 454.693 5.315 0 40 JKAB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@@H]3CC[C@]12C 3108472 QNCSSTYPDRITJP-MIZJATGASA-N 491.760 8.648 0 40 JKAB CC(C)(OP(=O)(Nc1ccccc1)OC(C)(C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 3121505 WMNAWGOINSXNJB-UHFFFAOYSA-N 491.994 7.537 0 40 JKAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1Cl 3243811 FKWQOZYAULOPGN-UHFFFAOYSA-N 467.806 5.432 0 40 JKAB O=C(OCc1ccccc1)C1=C2Sc3ccccc3N2[C@](c2ccccc2)(C(F)(F)F)N=C1O 3261790 UXEOEJABFZBXPS-XMMPIXPASA-N 482.483 5.939 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c(Br)c1 3272480 GZDHZTDZPFFUMV-UHFFFAOYSA-N 483.391 5.388 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1ccc(F)c(Cl)c1 3274203 MWKQTHZSYIBILM-UHFFFAOYSA-N 462.953 6.113 0 40 JKAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccc(C2CCCCC2)cc1 3327512 JWISHCYQXXZIMM-UHFFFAOYSA-N 455.579 7.051 0 40 JKAB Cc1cccc(OCCC(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)c1 3328548 MTAIWUWSTGLTSI-UHFFFAOYSA-N 454.404 5.853 0 40 JKAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(Oc2ccccc2)c1)c1ccccc1 3329848 FNIXLSVMLOWUNM-MHZLTWQESA-N 467.521 6.414 0 40 JKAB C[C@@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1 3334648 BPISQWUUJAJHKR-QGZVFWFLSA-N 477.413 5.062 0 40 JKAB Cc1cc(-c2csc(NC(=O)c3ccccc3Oc3ccccc3)n2)c(C)n1Cc1ccccc1 3335689 DDXNUFFPHHPTRN-UHFFFAOYSA-N 479.605 7.321 0 40 JKAB C[C@H](Sc1nnc(Cc2cccc3ccccc23)n1N)C(=O)Nc1cc(Cl)cc(Cl)c1 3341641 SCTWEWOZZVCKDN-ZDUSSCGKSA-N 472.401 5.162 0 40 JKAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCc4ccccc4C3)n2-c2ccccc2)cc1 3443535 QPHPQOYNMZTUQV-UHFFFAOYSA-N 482.653 5.909 0 40 JKAB CCOC(=O)Nc1ccc2c(COC(=O)CSc3ccc4ccccc4c3)cc(=O)oc2c1 3534077 KJSGTHKQSAFCOY-UHFFFAOYSA-N 463.511 5.350 0 40 JKAB CCCCOc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OCC 3636468 QZLXTZHWDUVMGH-QHCPKHFHSA-N 474.623 5.114 0 40 JKAB O=C(NCCC[C@H]1[C@@H](CNC(=O)Nc2cccc(Cl)c2)[C@H]2CC[C@@H]1C2)Nc1cccc(Cl)c1 5065164 CMVWNFFODPRTLJ-RZRCNZQPSA-N 489.447 6.379 0 40 JKAB c1ccc2c3nnc(c2c1)SCCCSc1nnc(c2ccccc12)SCCCS3 6002027 CSXSTRLVQBAKDZ-UHFFFAOYSA-N 468.698 6.435 0 40 JKAB O=c1c(Sc2cc(Cl)c(Cl)cc2Cl)c(O)c2c(n1-c1ccccc1)CCCC2 8384867 LTXXXVMJYQJCEF-UHFFFAOYSA-N 452.790 6.533 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)sc1C 8827410 LUBPFBCSZQOKOJ-GOSISDBHSA-N 457.338 5.923 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)cc3)nc2c1 8832898 NAFGHIQAWMVYHM-UHFFFAOYSA-N 493.588 6.509 0 40 JKAB O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S@](=O)c1c(Cl)cccc1Cl 8857027 IOWQHJDCZHLFJW-GDLZYMKVSA-N 463.769 6.932 0 40 JKAB Cc1cccc(-c2nnc(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)n2Cc2ccco2)c1 8861171 CTBVPVDGNOCQHJ-UHFFFAOYSA-N 463.588 5.102 0 40 JKAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(C)c(C)c2)CC1=O 8871370 YOPPEFOYWKPEDM-NRFANRHFSA-N 455.558 5.261 0 40 JKAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(C)cc3C)CC2=O)cc1 8871422 HLSHLGWCEXVPNM-NRFANRHFSA-N 455.558 5.261 0 40 JKAB Cc1cc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1NC(=O)c1ccccc1 8900837 OYDARPYGCZAPDD-GXDHUFHOSA-N 491.374 7.466 0 40 JKAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc4c(c3)CCCC4)c3cc(Cl)ccc32)cc1 8922666 YGVZRESXOVQYPI-NDEPHWFRSA-N 459.973 5.535 0 40 JKAB C[C@@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1ccc(F)cc1Cl 8941194 FDDJZRMOXGIBMH-SECBINFHSA-N 455.740 5.146 0 40 JKAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 9056602 OYFMNPPLZBNBAI-UHFFFAOYSA-N 491.638 5.425 0 40 JKAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc(C)cs2)c1 9119367 VCEDNMOTUHACEE-UHFFFAOYSA-N 482.052 5.051 0 40 JKAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5OC)nc4c32)cc1 9185294 HGPMKILJVHRSKU-VWLOTQADSA-N 486.531 6.248 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C1=O)Nc1ccccc1 9233078 WTKUSGWKLLEOFX-ONUIUJJFSA-N 494.572 6.094 0 40 JKAB Cc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1C 9238385 WULLZOKHCBLAIF-VXKWHMMOSA-N 459.550 5.099 0 40 JKAB COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5OC)nc4c32)cc1 9303294 YIXKOICGMWSPTK-RUZDIDTESA-N 486.531 6.248 0 40 JKAB O=C(NCc1nnc(SCc2ccccc2)n1C1CCCCC1)C12CC3CC(CC(C3)C1)C2 9390926 GYRTTYGBBJBGHW-UHFFFAOYSA-N 464.679 5.908 0 40 JKAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)c1cc(Cl)ccc1Cl 9391205 PMNBAONHAYAEJM-QFIPXVFZSA-N 490.412 5.557 0 40 JKAB COc1cc(C(=O)OCC(=O)N(c2ccc(C)cc2)c2nc3ccccc3s2)cc(OC)c1OC 9442547 ZOUJYFYPQXCWNU-UHFFFAOYSA-N 492.553 5.152 0 40 JKAB Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(OCc3ccccc3)c2)no1 9449477 HTFWYVLXLXNHPI-VWLOTQADSA-N 498.922 6.072 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](Sc1nnc(C2CC2)n1C1CC1)c1ccccc1 9589412 NSYQGJNUACMJPA-IBGZPJMESA-N 458.509 5.981 0 40 JKAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCOc1ccccc1C 9730649 SQUCXFAVNWEUSZ-UHFFFAOYSA-N 462.571 5.305 0 40 JKAB COc1ccccc1-c1nnc(S[C@H](C(=O)N(C)C)c2ccccc2)n1CCc1ccccc1 9742826 IMVGPFHGCIXMLT-DEOSSOPVSA-N 472.614 5.118 0 40 JKAB C[C@H](Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1cccc(C(F)(F)F)c1 9933730 FRSJSYLGIATYPN-INIZCTEOSA-N 493.493 5.817 0 40 JKAB Cc1ccccc1-c1nnc(SCC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)o1 9952908 WMCFKTLSVQSUKO-UHFFFAOYSA-N 476.627 5.706 0 40 JKAB Cc1cc2oc(=O)cc(CSc3nnc(-c4ccccc4)n3Cc3ccc4c(c3)OCO4)c2cc1C 9959966 UJEVYPCTCXBHNK-UHFFFAOYSA-N 497.576 5.738 0 40 JKAB O=C(c1cc(F)ccc1Br)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 10235948 XIARMKLQXBKBOP-UHFFFAOYSA-N 453.764 5.871 0 40 JKAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(Br)cc2C)cc1 11116772 HNJLLJYHJQTTCE-RTWAWAEBSA-N 472.408 5.274 0 40 JKAB C[C@H]1Cc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n(Cc3ccccc3)c(=O)c2S1 11726629 MESYFFSRRVAINB-AWEZNQCLSA-N 491.560 5.078 0 40 JKAB O=C(CCCCCNC(=O)OCc1ccccc1)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1 11866738 MJSMXUHZZJRQNJ-UHFFFAOYSA-N 477.435 5.204 0 40 JKAB CCC(=O)c1c(-c2ccccc2)c2c3n(c(CN(C(=O)CC)c4ccc(C)c(C)c4)nn13)CCCC2 12418383 JFCZMLLTMYGLBM-UHFFFAOYSA-N 482.628 6.292 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(-c2ccc(Cl)cc2)o1 12483892 CGYCOONAUUOVDG-UHFFFAOYSA-N 451.737 6.008 0 40 JKAB COc1cccc(NC(=S)N=P(N2CCCCCC2)(N2CCCCCC2)C(C)(C)C)c1 12524494 HSFOIJMQDVYWBT-UHFFFAOYSA-N 464.660 6.974 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)N[C@@H]3CCCc4ccccc43)c12 12565220 JSIWQFCWQJCYNI-AREMUKBSSA-N 458.565 6.203 0 40 JKAB CN1/C(=C\C=N\c2ccc(Br)cc2C(=O)c2ccccc2Cl)C(C)(C)c2ccccc21 12571805 BAVNQPIGZXOUOP-GHAUUMAXSA-N 493.832 7.347 0 40 JKAB COc1ccccc1-n1cc(-c2ccc(Cl)cc2Cl)nc1SCC(=O)c1ccc(C)c(C)c1 12600440 DRPPUPPFXFFGJW-UHFFFAOYSA-N 497.447 7.447 0 40 JKAB CC1CCN([C@@H](CNC(=O)COc2ccc(C3SCCCS3)cc2)c2cccs2)CC1 12756834 FSUCFKIBVDUKTL-NRFANRHFSA-N 476.733 5.585 0 40 JKAB COc1ccc2cc([C@H](C)C(=O)Nc3ccnn3Cc3ccc(Cl)cc3Cl)ccc2c1 12978047 CRLJBVJQKCTLGG-HNNXBMFYSA-N 454.357 6.142 0 40 JKAB O=C(COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1)NC(=O)C1CCCCC1 13137753 MEGOQTDUQMPSAN-UHFFFAOYSA-N 485.989 5.758 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1cccc(S(=O)(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1 13147647 DZRQZFOHNOIBTD-QPUVPPAHSA-N 494.701 6.254 0 40 JKAB COc1ccc(Cl)cc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccs1 13497683 QXDJEZXPLPPOMO-HSZRJFAPSA-N 489.062 5.847 0 40 JKAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13498501 WUQNCRZBGXYRPN-QHCPKHFHSA-N 478.666 5.429 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499631 AFFAUBLRSIOQKS-HHHXNRCGSA-N 498.675 6.180 0 40 JKAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500987 SMJJYNXEQNCOHR-SANMLTNESA-N 486.664 5.554 0 40 JKAB CCOc1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2cccc(OC)c2)cc1 13502267 HLZGZZLOKRSKRS-HHHXNRCGSA-N 487.600 5.326 0 40 JKAB Cn1c(SCc2ccccc2)nnc1C1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1 13565090 LYRBAMLSFNTDNT-UHFFFAOYSA-N 483.641 6.245 0 40 JKAB COc1ccc(-n2nc(-c3ccccc3)c3c2N=C(O)C[C@H]3c2ccc(OC)cc2OC)cc1 13682726 IXIIXTNUMIHNPK-QFIPXVFZSA-N 455.514 5.689 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 14277599 YETYISPDULYNNQ-SOFGYWHQSA-N 494.230 8.229 0 40 JKAB Cc1ccc(-c2c(C)sc3nc(CSc4ccc(-n5nc(C)cc5C)nn4)[nH]c(=O)c23)cc1 14802575 SRYOKVZHQZXXMS-UHFFFAOYSA-N 474.615 5.153 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1cccc(Cl)c1Cl 15225614 YVXOEBAAVPTXKZ-UHFFFAOYSA-N 456.354 5.423 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1c(Cl)cccc1Cl 15225621 AXAVMYYSLGGTRN-UHFFFAOYSA-N 456.354 5.423 0 40 JKAB COc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1 16195721 NJERKXDNEMWYHY-UHFFFAOYSA-N 456.336 5.055 0 40 JKAB COc1cc(CNCCc2ccccc2)cc(Br)c1OCc1ccccc1Cl 16195776 DUHWUEFSWOWADO-UHFFFAOYSA-N 460.799 6.022 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c(C)c(C)c(NS(=O)(=O)c3ccccc3)cc12 16779600 JPLPCAYTIFUHNY-UHFFFAOYSA-N 492.597 5.542 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)c(C)c1 17025868 JONJUUIATPVXIL-UHFFFAOYSA-N 471.561 5.902 0 40 JKAB Clc1cccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3-c2ccccc2)c1 17178749 SSZDPVIWSSQWII-UHFFFAOYSA-N 495.030 6.672 0 40 JKAB Cc1ccc2nc(N3CN(Cc4cccnc4)CN(c4nc5ccc(C)cc5s4)C3)sc2c1 19899630 HNYVAGGXBKNOQG-UHFFFAOYSA-N 472.643 5.619 0 40 JKAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 20046983 KVCHBINHVSLXRS-HXUWFJFHSA-N 498.670 5.188 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@H](C)CCc3ccccc3)c2)cc1 20107359 YYFJOZDIXICYNF-GOSISDBHSA-N 456.995 5.200 0 40 JKAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(OC)c(COc2ccc(Cl)cc2Cl)c1 20112067 LSJSSUDZFWEASB-VWLOTQADSA-N 483.395 6.306 0 40 JKAB biogenic CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3)nc2c1 20342411 PZLDLQVAAJYREL-LJQANCHMSA-N 456.586 7.323 0 40 JKAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 21580652 ZAVRVHOXOKOLQL-SDNWHVSQSA-N 483.955 7.112 0 40 JKAB CCCN(Cc1nc(-c2ccc(Cl)cc2Cl)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22256018 DIOMDWHWXYEYCB-SFHVURJKSA-N 487.431 6.007 0 40 JKAB O[C@@H](COc1ccc2oc3ccccc3c2c1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22924955 FEZUOGZGLNJDFT-AREMUKBSSA-N 492.619 5.733 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(COc4ccc(C(C)C)cc4)n3N)cs2)cc1OC 23329180 IPWSJGAIFPOEJO-UHFFFAOYSA-N 497.646 5.127 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3cc(Cl)sc3Cl)c(O)n2)cc1Cl 24747121 ICQFAMWIAKQFFO-UHFFFAOYSA-N 477.782 5.005 0 40 JKAB COc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)c5ccccc5C)cc4)cn3)n2)cc1OC 32974715 NDHQWHIWMRWGKU-UHFFFAOYSA-N 495.539 5.226 0 40 JKAB Cc1ccc(C)c(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1 33058635 XCZSYQUHSFOEAJ-UHFFFAOYSA-N 469.610 5.246 0 40 JKAB CCOc1ccccc1-c1nc(CSc2nc(O)c3c(n2)CCN(Cc2ccccc2)C3)c(C)o1 33287188 FUFZIDWNNSSVPV-UHFFFAOYSA-N 488.613 5.395 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2cccc3ccccc23)c(OC)c1 33375931 VLQNUNDKTMTHHE-AREMUKBSSA-N 486.593 6.195 0 40 JKAB CC(=O)Nc1ccc(NC2=NC(=O)/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)S2)cc1 35042667 XPCAEEXDBDHAAE-OEAKJJBVSA-N 477.973 5.960 0 40 JKAB CCOc1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccccc5)c4c3)c2CC)cc1 36639819 TWLHTCLJERNEGV-UHFFFAOYSA-N 453.502 5.289 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c(C)c1 38752360 YBKLDUHPKBRAFC-LJQANCHMSA-N 471.022 5.414 0 40 JKAB Cc1ccc(-c2noc(-c3ccccc3NC(=O)COc3ccc(Cl)cc3Cl)n2)cn1 40286710 WPCANFYGMQPABT-UHFFFAOYSA-N 455.301 5.431 0 40 JKAB Cc1nc(NC(=O)c2cccc(C(F)(F)F)c2)sc1-c1csc(Nc2ccccc2)n1 40556482 BFHZOWAXMCLVGC-UHFFFAOYSA-N 460.506 6.590 0 40 JKAB CCc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 44904270 SMCRUPXLKPNHTC-SANMLTNESA-N 464.631 5.348 0 40 JKAB Cc1ccc2c(Nc3ccc(Oc4ccccc4)cc3)c(C(=O)N3CCSCC3)cnc2n1 49004913 PMDSHVSLURPCIJ-UHFFFAOYSA-N 456.571 5.663 0 40 JKAB CCOC(=O)C1CCN([C@@H](c2cccnc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 54105781 SQXATYBUFOLKEP-DEOSSOPVSA-N 477.630 5.377 0 40 JKAB Cc1cccc(-c2noc(-c3cn(Cc4ccc(NC(=O)Nc5ccc(Cl)cc5)cc4)cn3)n2)c1 64859632 AWQLQPUYHPYUDY-UHFFFAOYSA-N 484.947 6.254 0 40 JKAB O=c1c2oc3ccccc3c2nc(SCc2ccccc2F)n1Cc1ccc2c(c1)OCO2 67259809 FTVZSIJERDFBSW-UHFFFAOYSA-N 460.486 5.351 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5ccc(OC)cc5)n4ccn3n2)cc1 67260681 VYOZMJPZKHXGIT-UHFFFAOYSA-N 459.575 5.524 0 40 JKAB COc1ccc2c(c1)CCC[C@H]2CC(=O)Nc1ccc(NC(=O)[C@H](C)n2nc(C)cc2C)c(Cl)c1 71839306 UNFUDWSCVQOILW-ICSRJNTNSA-N 495.023 5.810 0 40 JKAB CCCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72214717 UEBQDVGCXUIPRD-JOCHJYFZSA-N 473.639 5.457 0 40 JKAB COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3F)C2)c(OC)c1 95945219 YYYSRNAFMDDELC-GOSISDBHSA-N 473.298 5.190 0 40 JKAB CCc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)cc1 100396514 XXAASYXVLIWCKO-ZWALLPKMSA-N 495.406 5.213 0 40 JKAB O=C(N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1cccs1)C(F)(F)F 100426907 LJGOUENEFWNAKB-CMJOXMDJSA-N 486.490 7.000 0 40 JKAB CCOc1cc(C(=O)NCC23C[C@H]4C[C@H](C2)CC(c2ccc(C)cc2)(C4)C3)cc(OCC)c1OCC 100887033 BOUIQJVVMMEDSQ-FKHQVGDISA-N 491.672 6.459 0 40 JKAB Cc1cc(S[C@@H]2C(=O)[C@@H]3CC[C@]2(C)C3(C)C)nc(S[C@@H]2C(=O)[C@H]3CC[C@]2(C)C3(C)C)n1 100928238 RVSIIOSSRAPLCS-BHKXFGPHSA-N 458.693 5.757 0 40 JKAB COc1ccc(/C=C2/N=C(SCCOc3ccccc3F)N(c3cccc(OC)c3)C2=O)cc1 104391706 XFBXDIZHMRYTOE-XQNSMLJCSA-N 478.545 5.399 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1OC 106737221 KTOLWSPVGZWGQK-ZBKNUEDVSA-N 461.923 5.103 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCc1ccc(C)cc1 106756049 OFSNNYDQVGFKJL-JLPGSUDCSA-N 494.613 5.022 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OCC(=O)O 214401403 QVYBYQRVICVFAZ-QGMBQPNBSA-N 482.341 5.092 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 222740303 MDUXQOPKOVZMGV-QHCPKHFHSA-N 473.375 5.061 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 222944480 GHYWBHSUAVCKNR-AWEZNQCLSA-N 471.812 5.358 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222973837 FBJBUWFNIHLADA-MRXNPFEDSA-N 465.421 5.267 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1 223213717 IWFMLRGEMZZLOS-MUUNZHRXSA-N 472.629 5.273 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 223286098 ADOLPWNJHFVRHK-LJQANCHMSA-N 473.853 5.433 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223422315 GBYRGRLKTVWSSE-AWEZNQCLSA-N 490.258 6.176 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1 223769592 OBGVJILAHLCFKT-UIOOFZCWSA-N 469.614 5.124 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)cc1 223826246 BEVIHZKSYVHWRQ-CLJLJLNGSA-N 454.599 5.757 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 223855252 YVLGEEJGJHUMTP-NRFANRHFSA-N 465.421 5.404 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223884814 KLEQFDKDRMPWBO-QHCPKHFHSA-N 479.448 5.713 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224030876 OUJXOLQKTCGOTA-QFIPXVFZSA-N 465.421 5.268 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224232991 YPWMUHXJUADJGL-IBGZPJMESA-N 459.030 5.206 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 224439397 SIGOCZJQHPHXFO-HXUWFJFHSA-N 453.435 5.170 0 40 JKAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1COc1ccc(C(C)(C)C)cc1 224521517 LLRIXBRNKMOFGS-UHFFFAOYSA-N 472.412 7.521 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 224556891 MSZQMLLVPWCMRO-RUZDIDTESA-N 468.663 5.185 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224669696 IFICBCJVIVQTBO-XMMPIXPASA-N 468.641 6.075 0 40 JKAB Cc1ccccc1CN(C(=O)CSc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCCC1 224678456 MYKVLAAFVWLQJR-IBGZPJMESA-N 459.055 5.607 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl 224870623 NHFKLOLMLFQAQP-SANMLTNESA-N 497.466 6.091 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 224874597 NUZXSRGWNXQMTE-VWLOTQADSA-N 466.984 5.186 0 40 JKAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)o1 224882981 RQNJUALVQUPYEK-ZEQRLZLVSA-N 496.419 6.840 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 224940207 VTWZGYITQVBCLU-MHZLTWQESA-N 493.022 5.721 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 224979820 UTNATAOZUJWBHG-FQEVSTJZSA-N 473.082 5.482 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1 225081671 CNAOWQLHSUJRNG-ZEQRLZLVSA-N 456.630 5.849 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 225141816 GXJINQBCSCSFHL-LJQANCHMSA-N 491.459 6.019 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1S(=O)(=O)Nc1ccccc1 225146466 UFMATVDDHCDKSZ-UHFFFAOYSA-N 481.599 5.005 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1OC 225192917 MVHKKUQTICXBNZ-SVBPBHIXSA-N 497.624 5.407 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 225210232 RQQJDZKQSHDEAT-SANMLTNESA-N 476.592 5.614 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 225250858 YLRMUPXFQKKGFD-MSOLQXFVSA-N 481.489 6.116 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1 225285376 AXEDTTFLUKFCMX-SSEXGKCCSA-N 484.684 6.299 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 225316094 XJTJOCWNRAXROZ-NDEPHWFRSA-N 456.630 5.484 0 40 JKAB Cc1ccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)cc1N1CCCC1=O 225346745 CGKDCMJGPHFDDR-UHFFFAOYSA-N 468.475 5.648 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(CC)cc1 225363760 CAWYLNJVIUXBQJ-LJAQVGFWSA-N 486.656 5.493 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 225479857 AYDCYUKEIJCSIR-DENIHFKCSA-N 489.454 5.167 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225635119 LOZIOADTPHLXJZ-GCJKJVERSA-N 475.029 5.012 0 40 JKAB COC(=O)c1c(C)n(C(=O)c2ccc(-c3ccc(F)cc3Br)o2)c2ccccc12 226769495 SVUGRRRWQANBQL-UHFFFAOYSA-N 456.267 5.586 0 40 JKAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)C3(C)CCN(C4CCCC4)CC3)C2)n1 257225620 FHALKHZWLCCCHM-QFIPXVFZSA-N 461.650 5.508 0 40 JKAB CCn1cc(CCc2nc(NCCOc3cc(C(C)C)ccc3C)ncc2C(=O)O)c2ccccc21 257269077 MOLYWTIBEQNXCZ-UHFFFAOYSA-N 486.616 5.857 0 40 JKAB CC(C)c1nccn1CCC(=O)N1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 257278012 OAJVFFXKXZQXSB-QFIPXVFZSA-N 481.044 5.327 0 40 JKAB O=C(O)c1cnc(N2CCC[C@H]2c2cccc(Br)c2)nc1CCc1cccc(F)c1 257316392 VFKDKCLFZXUZGL-NRFANRHFSA-N 470.342 5.203 0 40 JKAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCCN2C(=O)CCc2nc3ccc(Cl)cc3[nH]2)n1 257342310 ZOCIDIXIIUJCAB-NRFANRHFSA-N 495.414 5.595 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1 408545032 NWKXYDUWCAGQOI-UHFFFAOYSA-N 497.451 6.263 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3Cl)ccc2Cl)cc1C 408547575 ZWNLTSCYNLPYES-UHFFFAOYSA-N 497.831 5.994 0 40 JKAB COc1ccccc1NC(=O)COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1Cl 408556217 JBSTWAQQYQFTBU-UHFFFAOYSA-N 488.971 6.771 0 40 JKAB CCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408557625 PRYKHFHSSAMXES-UHFFFAOYSA-N 493.818 6.984 0 40 JKAB CCn1c(S/C(=C/c2ccc(OCC(C)C)cc2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408631872 GWZUVPKDKJHVEQ-SSDVNMTOSA-N 483.590 5.235 0 40 JKAB COc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 408644595 GYJMQGCKDVFKCX-UHFFFAOYSA-N 481.335 6.013 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 408675910 LTAXJGPLCWCEFT-UHFFFAOYSA-N 498.910 5.486 0 40 JKAB O=C(Nc1cccc(F)c1)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408697652 KMUFKCIVENQXPC-UHFFFAOYSA-N 461.711 6.286 0 40 JKAB CCN(c1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1)S(=O)(=O)c1ccc(SC)cc1 408703291 QXNHLNULXFXIRE-HXUWFJFHSA-N 482.671 5.375 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)cc2)cc1Cl 408706468 XUHBBBYGJGAMMK-HNNXBMFYSA-N 479.385 5.509 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 408736016 ZXFRRKVCPQUHIF-HXUWFJFHSA-N 456.549 6.947 0 40 JKAB Cc1ccc2c(Cl)c(C(=O)N(CN3C(=O)c4ccccc4C3=O)c3ccccc3)sc2c1 408847303 UWGNWQRETBLHKM-UHFFFAOYSA-N 460.942 5.764 0 40 JKAB O=C1OC(c2sc3cc(Cl)cc(Cl)c3c2Cl)=N/C1=C\c1cccc(Br)c1 408972354 RVIXBDODOUOCGS-XGICHPGQSA-N 487.589 6.969 0 40 JKAB COc1ccc(/C=C2\N=C(c3sc4c(Cl)c(OC)ccc4c3Cl)OC2=O)c(OC)c1 408973531 TXNNRXUFCXYGDK-JYRVWZFOSA-N 464.326 5.578 0 40 JKAB CCCCOc1ccc(C2=N/C(=C/c3ccc(OCc4c(F)cccc4Cl)cc3)C(=O)O2)cc1 409002838 BLHKJDJZLWJHJK-PCLIKHOPSA-N 479.935 6.582 0 40 JKAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409061104 VHRBUPZBYOUBBX-UHFFFAOYSA-N 451.379 5.223 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)Cc2cccc(C)c2)cc1 409067713 ZBJIPHQRMKMNPP-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1cccc(Cl)c1 409092213 TXDPINUBXBVJIE-STZFKDTASA-N 454.954 5.543 0 40 JKAB CCCc1sc2nc(SCC(=O)c3ccc(Cl)cc3)n(-c3cccc(C)c3)c(=O)c2c1C 409110887 ZJRPKLZSVFVMAY-UHFFFAOYSA-N 483.058 6.645 0 40 JKAB CCOC(=O)c1c(NC(=O)CSCc2ccccc2Br)sc2c1CCCC2 409131933 ZEDPTLRUXAORAM-UHFFFAOYSA-N 468.438 5.438 0 40 JKAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3c(Cl)cccc3Cl)cc2)N2NC=NC2=N1 409176949 BYWXMGIKNJKHAX-QFIPXVFZSA-N 487.387 5.449 0 40 JKAB O=C(OC(c1ccccc1)c1ccccc1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 409181200 ZAOFRTZCFTWMJS-UHFFFAOYSA-N 492.578 7.910 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)C(=O)N1c1ccc(Cl)cc1 409187645 AHMDVKCTQQZSJQ-DEDYPNTBSA-N 458.391 7.386 0 40 JKAB O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1ccccc1OC(=O)c1ccc2c(c1)OCO2 409192900 FTYVOQHTCMXYMX-NVMNQCDNSA-N 482.275 5.286 0 40 JKAB CSc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c1 409230601 ZXLCBGKPZIWFGJ-SFHVURJKSA-N 454.617 5.019 0 40 JKAB CCOc1cc(Cl)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OCC 409239889 RNLRPKYVBBCWRJ-VXLYETTFSA-N 495.384 5.466 0 40 JKAB CCOc1cc(CNc2ccc(C)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409266555 ZXHZRWMCJGGAKR-UHFFFAOYSA-N 473.400 6.639 0 40 JKAB Cc1cccc(CN2C(=O)S/C(=C/c3cccc(Oc4nc(Cl)ncc4F)c3)C2=O)c1 409359505 OUVDPWBLHPDPFA-VCHYOVAHSA-N 455.898 5.606 0 40 JKAB CCOc1ccccc1-c1ccc(C(=O)NS(=O)(=O)c2cccc(Cl)c2C)c(CC(C)C)c1 585265016 CHGSSHNGDOWIDJ-UHFFFAOYSA-N 486.033 6.031 0 40 JKAB COc1ccc(C(=O)N2CCCCCCCN(C(C)=O)c3ccccc3C2)cc1CN1CCCC1 643553249 FYIFXWYWTSMIDF-UHFFFAOYSA-N 477.649 5.250 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)COc2ccc3c(c2)OCCO3)Cc2ccccc21 643553306 KRXYQCMXTAGPDD-UHFFFAOYSA-N 494.632 5.209 0 40 JKAB CCc1c(C(=O)N2CCCCCCCCN(C(=O)C3CC3)c3ccccc3C2)[nH]c2ccc(F)cc12 643557119 GAJMAQHWRYQKEI-UHFFFAOYSA-N 489.635 6.609 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(CCCc3ccccc3)CC2)C(=O)N1 643579246 VBIXDAWGBDOCRW-NDEPHWFRSA-N 476.705 6.038 0 40 JKAB COCC(=O)N1CCCCCCCN(Cc2ccccc2C(F)(F)F)Cc2cc(C(=O)O)ccc21 643583020 GPFXMHZQPJDGBR-UHFFFAOYSA-N 492.538 5.349 0 40 JKAB O=C1C[C@@H]2CCN(C3CCC(F)(F)CC3)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 1534646177 DACIBUSMVZRDJD-SFTDATJTSA-N 462.581 5.208 0 40 JKAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)n2C)cc1 669517 QWPIJTSSGIILQG-UHFFFAOYSA-N 485.613 5.336 0 40 JKAB Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5CCC[C@H]6CCCC[C@H]65)C4=O)cc3)sc2c1 689517 AAUUMHAFSZYNOZ-YSZBQJHXSA-N 459.615 5.558 0 40 JKAB CCOC(=O)C1=CN(c2cc(C)ccc2C)C=C(C(=O)OCC)C1c1ccc(OCC)c(OC)c1 717240 CDMXVPRJKURXLD-UHFFFAOYSA-N 479.573 5.209 0 40 JKAB COc1ccc2cc(CN(Cc3cccs3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 884787 ACTOOKVZICADIC-QGZVFWFLSA-N 463.628 5.236 0 40 JKAB COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@H](C)C(=O)NC2CCCCC2)cc1 885540 SWUKBFWEAXHDTI-HXUWFJFHSA-N 459.590 5.170 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(Br)cc3)C2=O)cc1 1008277 MQSWGFWJRAAUFJ-MOSHPQCFSA-N 496.386 5.223 0 40 JKAB O=C(Nc1ccc(-c2noc(-c3cccc(Br)c3)n2)cc1)c1ccc(Br)o1 1086069 PTCZJLCXOBUJAB-UHFFFAOYSA-N 489.123 5.774 0 40 JKAB O=C(CSc1nnc(-c2cc3ccccc3cc2O)n1-c1ccccc1)NCc1ccccc1 1224334 PFTPBPSAVINEGX-UHFFFAOYSA-N 466.566 5.202 0 40 JKAB Cc1nc2ccccc2c2c1C(=O)N(c1ccccc1C(=O)OCc1ccccc1Cl)C2=O 1267284 XGHFCBMDDNHUAY-UHFFFAOYSA-N 456.885 5.354 0 40 JKAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1 1326959 VORMGWQWGHROCU-MHZLTWQESA-N 489.616 6.134 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)cc2)n1C1CCCC1)Nc1ccc2c(c1)OCO2 1340097 GEMJXTODEUOITI-UHFFFAOYSA-N 455.967 5.778 0 40 JKAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)cc1 1354016 FYXZGXNFORNMDT-HHHXNRCGSA-N 488.584 5.529 0 40 JKAB COc1ccc(NC(=O)N(CCc2cccc(C)c2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 1371672 XRROERKEAFNSIZ-UHFFFAOYSA-N 469.585 5.739 0 40 JKAB Cc1ccc2cccc(OC(=O)Nc3ccc(C)c(NC(=O)Oc4cccc5ccc(C)nc45)c3)c2n1 1590793 GJAAHTPVGDULPY-UHFFFAOYSA-N 492.535 6.930 0 40 JKAB Cc1ccccc1-n1c(SCc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 1843569 RDADJCDSLFULBO-UHFFFAOYSA-N 464.634 6.868 0 40 JKAB biogenic O=C(/C=C/c1ccccc1)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1959507 VRCRQZYFQANETB-AWNIVKPZSA-N 470.830 6.751 0 40 JKAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNCCc1ccccc1 2083429 SKGRWPWBPUVWDS-LJAQVGFWSA-N 474.648 6.785 0 40 JKAB COc1ccc(C(=O)Oc2c(C(C)=O)ccc(OCc3ccccc3)c2OCc2ccccc2)cc1 2180739 CEONKQKXPXVXFK-UHFFFAOYSA-N 482.532 6.275 0 40 JKAB COC(=O)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 2203477 OUOFAFFJDZNOKE-OAQYLSRUSA-N 486.480 5.078 0 40 JKAB COc1ccc([C@@H]2C3=C(N=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2ccc(C)cc2)cc1OC 2209423 JPQZHPATPHIHOH-FTJBHMTQSA-N 498.608 5.507 0 40 JKAB CC(=O)c1ccc(NC(=O)CSc2ncnc3c2sc2nc(C(C)C)c4c(c23)CCC4)cc1 2251722 NRAFLXSJYWPIJI-UHFFFAOYSA-N 476.627 5.785 0 40 JKAB CCN(CC)C(=S)Sc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1 2291865 GBAOQUNMYVNUKG-UHFFFAOYSA-N 479.462 6.384 0 40 JKAB CC(C)CCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 2338021 URLOGTXHFPKUNW-UHFFFAOYSA-N 452.649 5.365 0 40 JKAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OCc1c(F)cccc1Cl 2394044 SMCYLULCSRCUJB-UHFFFAOYSA-N 480.919 6.555 0 40 JKAB biogenic O=C(Cn1c2c(sc1=O)[C@H]1c3ccccc3OC[C@H]1CS2)Nc1ccc(Cl)c(Cl)c1 2395294 QDEZDVNUPRLWTD-BBATYDOGSA-N 479.410 5.102 0 40 JKAB COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)cc1 2397314 UCQCSGUMURSQEH-UHFFFAOYSA-N 469.031 6.280 0 40 JKAB CC(C)(C)c1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2402990 YWFKFXPPTADJJT-XMSQKQJNSA-N 496.401 5.577 0 40 JKAB Cc1cc(-n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)ccc1Br 2403625 XCLCQYVTEVZHQC-UHFFFAOYSA-N 466.383 5.003 0 40 JKAB O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)Nc1cccc(C(F)(F)F)c1 2635729 UUSSLOZQUPWWOL-UHFFFAOYSA-N 490.890 6.431 0 40 JKAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)O[C@H](c1ccccc1)c1ccc(Cl)cc1 2659838 FJTRDVBUNIASBG-XZOQPEGZSA-N 453.991 5.524 0 40 JKAB CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccccc3Cl)o1)Nc1ccccc1-2 2743157 UIOQUVUPLJOTMX-QHCPKHFHSA-N 479.005 7.237 0 40 JKAB CCCOc1ccc(-c2csc(NC(=O)COc3ccccc3Cl)c2C(=O)OC)cc1 2889768 GJFUKFRLCUBNTL-UHFFFAOYSA-N 459.951 5.661 0 40 JKAB COc1ccc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc1OC 2930825 FAOKGBNOHROHDV-UHFFFAOYSA-N 470.279 5.029 0 40 JKAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)cc4)c3N2)cc1OC 3012571 IMRBYQOCPFRLFD-XLIONFOSSA-N 460.456 5.121 0 40 JKAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1 3215720 QXNNOPCPNBZFNJ-UHFFFAOYSA-N 466.578 5.030 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccccc3Cl)cc2)cc1 3231097 OPOYMNDOFWNAGV-UHFFFAOYSA-N 477.007 5.270 0 40 JKAB COc1ccc(C(=O)c2sc(Nc3ccccc3)c(C(=O)Nc3ccc(Cl)cc3)c2N)cc1 3263772 XWWZVOYKYMGJTJ-UHFFFAOYSA-N 477.973 6.219 0 40 JKAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)N1CCCc2ccccc21 3354261 QUQVZVACPKJDBL-UHFFFAOYSA-N 475.017 5.718 0 40 JKAB Cc1ccc(NC(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cn(-c3ccc(C)cc3)c2=O)cc1 3361543 CFUGETSTXCIBNS-UHFFFAOYSA-N 472.928 5.297 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3-c3ccccc3)n2Cc2ccco2)cc1 3364417 TXRJGDUUAOUROI-UHFFFAOYSA-N 480.593 6.293 0 40 JKAB COc1ccc([C@H]2c3c(C)nn(-c4ccccc4C)c3N=C3N(C(C)=O)c4ccccc4N32)cc1 3366135 RXYLELUQNFOASQ-SANMLTNESA-N 463.541 5.461 0 40 JKAB Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OCc3ccccc3)c2)sc1C 3643167 ALVJEYCKDICCPU-RUZDIDTESA-N 494.572 6.195 0 40 JKAB CCOc1cc([C@@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccccc2)ccc1O 4643557 DEIGZNBCTYENKE-AREMUKBSSA-N 489.959 5.594 0 40 JKAB COc1ccc(-n2c(CNc3ccccc3Cl)nnc2SCc2ccc(Cl)cc2)cc1 6157310 FKZZJIKGSRGQMI-UHFFFAOYSA-N 471.413 6.487 0 40 JKAB COC(=O)C1=NN(c2ccccc2)[C@]2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1 8437970 VBNVPUXUOUKNKJ-UWXJSXIPSA-N 473.579 5.159 0 40 JKAB COc1cc2c(cc1OC)[C@H]1N(CC2)C(C(=O)c2ccc3ccccc3c2)=NN1c1ccc(Cl)cc1 8438108 XKMZIPIHVQUECM-LJAQVGFWSA-N 497.982 6.084 0 40 JKAB Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2ccccc2)cc1 8439666 GVRHUEMPEFJHOH-RRPNLBNLSA-N 484.577 5.011 0 40 JKAB CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(Cl)c(C)c2)CC1=O 8606451 VXFQOHCJTZQDIN-NRFANRHFSA-N 474.004 6.160 0 40 JKAB O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)c1ccc(F)cc1 8673994 XFXUOHQHXCAHNG-UHFFFAOYSA-N 463.559 5.369 0 40 JKAB Cc1cc(C)cc(NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1 8843113 LDPRSCPELPEQMC-UHFFFAOYSA-N 470.594 5.951 0 40 JKAB Cc1cc2oc3c(c2cc1NS(=O)(=O)c1ccc2c4c(cccc14)C(=O)N2C)C[C@H](C)CC3 8871872 HGVADFIBCISHCR-CQSZACIVSA-N 460.555 5.410 0 40 JKAB O=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1cccs1 8900171 JQRBWLUFPPAEHI-UHFFFAOYSA-N 480.714 6.067 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1 8900987 DLFCXZYIWAHOIO-UHFFFAOYSA-N 491.330 7.504 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4[C@H]3CCCC)ccc12 8952200 HQHYUDWSTNBWEV-IRYADYCUSA-N 483.649 5.535 0 40 JKAB CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 9119228 DFZMXHREKKKZAC-GOSISDBHSA-N 470.610 5.182 0 40 JKAB Cc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)n1 9206894 LCVBHAGZQBWMGC-UHFFFAOYSA-N 491.038 5.561 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC 9210162 XFMZFEAOEHBOFD-DEOSSOPVSA-N 487.519 5.643 0 40 JKAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1ccc(Cl)c(Cl)c1 9277562 NNHMFMUSGNKHMA-UHFFFAOYSA-N 469.393 6.363 0 40 JKAB CC1(C)C[C@@]2(CCO1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc4ccccc4c3)=NN12 9299808 QPXBBZUNFSLJAX-JYFHCDHNSA-N 477.402 6.431 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nnc2-c2ccc(OC)cc2)cc1 9309086 LVTZHXLBOULNQY-UHFFFAOYSA-N 490.585 5.081 0 40 JKAB COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1CSc1ccccn1 9331037 VXMHJGQZHNAGST-MHZLTWQESA-N 467.594 6.462 0 40 JKAB COc1ccc(CCn2c(N)c(C(=O)N[C@@H](C)CCCC(C)C)c3nc4ccccc4nc32)cc1 9345250 KDNBYAZSKJHEIL-IBGZPJMESA-N 473.621 5.363 0 40 JKAB O=C(CSc1cn(CCNC(=O)c2ccc3ccccc3c2)c2ccccc12)Nc1ccccc1 9391990 OVUJBHUJYWQUPZ-UHFFFAOYSA-N 479.605 5.955 0 40 JKAB Cc1c(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc2n1Cc1ccc(Cl)cc1 9464416 DNQQKMJYODNXKL-OYKKKHCWSA-N 455.970 5.422 0 40 JKAB CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1)C(c1ccccc1)c1ccccc1 9492825 OFCLCTIQRWGSAC-RUZDIDTESA-N 450.538 5.095 0 40 JKAB CCOc1ccccc1-n1c(S[C@H](C)C(=O)N(C)Cc2cccc(F)c2)nnc1-c1cccnc1 9633696 SSHUCTONWPRNQS-GOSISDBHSA-N 491.592 5.006 0 40 JKAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCc1nc(-c2cccc(Cl)c2)no1 9700315 VRSGJTIRLGPXRP-CQSZACIVSA-N 489.960 5.199 0 40 JKAB Cc1cc(C)cc(-n2ncc3c(=O)n(Cc4cc(F)cc5c4O[C@@H](c4ccsc4)OC5)cnc32)c1 9812884 YCBPJJAFRHQOSU-SANMLTNESA-N 488.544 5.056 0 40 JKAB O=C(CNC(=O)c1cccs1)O[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 9883499 AUHXMDXCBZQHBT-LJQANCHMSA-N 496.894 5.073 0 40 JKAB Cc1cccc(NC(=O)CNc2nc(Nc3ccc(C)cc3C)nc(Nc3ccc(C)cc3C)n2)c1 10059929 KKXHQQKURJDLOI-UHFFFAOYSA-N 481.604 5.952 0 40 JKAB CCCCNC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1Br 10473050 FSQQYHMGKLRIML-UHFFFAOYSA-N 455.352 5.150 0 40 JKAB C[C@H](Sc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)c1ccccc1 11758367 INIJFWUZVZNZKR-IBGZPJMESA-N 472.639 5.799 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)cc1 12062582 FXDIGEJTGZISFB-UNMCSNQZSA-N 474.557 6.039 0 40 JKAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1NC(=O)[C@@H](CC)Oc1ccc(C)cc1 12137387 HBRHXKABRFNQQE-CLJLJLNGSA-N 460.574 5.896 0 40 JKAB O=c1c2c(nc(SCc3cccc(C(F)(F)F)c3)n1-c1cccc(C(F)(F)F)c1)CCS2 12140590 CGQCROOCLWATBJ-UHFFFAOYSA-N 488.478 6.211 0 40 JKAB O=C(Nc1ccccc1)c1ccc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2)cc1 12291477 PXRZIEHWNADXTO-UHFFFAOYSA-N 476.605 6.403 0 40 JKAB Cc1cccc(CCN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1 12477102 ZVSDKQSLPBAJNH-MHZLTWQESA-N 475.658 5.256 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(NC(C)=O)cc2)c1 12479058 FLLNDHVDWPIRQZ-AREMUKBSSA-N 489.572 5.084 0 40 JKAB COc1ccccc1N=[P@@]1(N2CCOCC2)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1C 12559147 ZTABDVKFNLUTBJ-YBWXEMIWSA-N 465.538 5.261 0 40 JKAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1 12616040 GFOJSOYSKZPELW-UHFFFAOYSA-N 484.644 5.162 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)c1ccc(Cl)cc1Cl 12660170 BGLMQKFSHBAJCV-SSZFMOIBSA-N 492.358 7.051 0 40 JKAB CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C 12661770 ZMZSWQGXOQDHQU-WPJPHNFKSA-N 469.710 6.188 0 40 JKAB C[C@@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12698194 VPOYWIIZUPRUKY-GOSISDBHSA-N 463.607 5.515 0 40 JKAB Cc1occc1-c1nnc(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)n1C 12750307 UNHDEMMXABPCKN-HXUWFJFHSA-N 462.600 5.356 0 40 JKAB COc1cc(NC(=O)C2CCN(C(=O)c3ccc(OC)c4ccccc34)CC2)c(OC)cc1Cl 12806598 UOSJHKJZWIWSNR-UHFFFAOYSA-N 482.964 5.010 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)CCc2nc3ccccc3o2)c1 13039341 FRFCWFVUMVWAAZ-UHFFFAOYSA-N 493.585 5.222 0 40 JKAB C[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1nc(-c2ccccc2)cs1 13063064 IGJQXQYYABLWCM-INIZCTEOSA-N 457.555 5.421 0 40 JKAB C[C@@H]1CN(c2nc(Cc3ccc(Cl)cc3)nc3scc(-c4ccc(F)cc4)c23)C[C@@H](C)O1 13068380 GFUWIPBSJDYZHD-HZPDHXFCSA-N 467.997 6.355 0 40 JKAB COc1ccc(-c2cc(NC(=O)[C@@H](CCSC)NC(=O)c3cccc(C)c3)ccc2OC)cc1 13074738 CGHURDBEZGPRLF-XMMPIXPASA-N 478.614 5.169 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3F)o2)c(C)n1Cc1ccc2c(c1)OCO2 13115295 GLSMUSWOFXUITN-UHFFFAOYSA-N 465.506 5.046 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 13388547 OBFSALNQFTZPCM-UHFFFAOYSA-N 480.439 5.506 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccccc2Cl)c1 13497959 DAXUHSBJBRLDCP-RUZDIDTESA-N 483.033 5.786 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499124 FHYJXKHYJSSYFE-XMMPIXPASA-N 492.693 5.738 0 40 JKAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13499660 VEIUBBSEXTYODF-DEOSSOPVSA-N 474.609 5.059 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 13500662 VLSOHOIGWZKLOO-DEOSSOPVSA-N 480.657 5.200 0 40 JKAB CCCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccs4)[C@H]3C2=O)cc1 13511392 ZJEZDPAHFJVQDT-SGNDLWITSA-N 462.571 5.368 0 40 JKAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@]2(c2ccccc2)C(=O)N1c1ccc(Cl)cc1 13660666 NGKKCMHSBRWVPL-QXTIUPHPSA-N 480.951 5.713 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2cccc(C)c2C)cc1 13669792 WZVHXFAPCBSDGC-QHCPKHFHSA-N 492.685 5.982 0 40 JKAB COCCCn1c(-c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)cs/c1=N/c1ccccc1 13810811 OUEVYXVLNURJFE-UJVYACDPSA-N 499.702 5.152 0 40 JKAB COc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2nc(SC)nc2N3)c1OC 13811143 BINZMMHSUCOSLR-AZGAKELHSA-N 498.608 5.886 0 40 JKAB COc1ccc(OC)c(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)c1 13972414 SNSVIIRUXPXFHO-UHFFFAOYSA-N 450.585 6.173 0 40 JKAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 14142098 YFHBXDORIIMIFL-UHFFFAOYSA-N 469.010 5.325 0 40 JKAB CC(C)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 14153669 JBTILEPZFCCLMM-UHFFFAOYSA-N 477.413 5.951 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2cc(Cl)ccc2Cl)cc1 14155676 OISVLRPIEGAJBT-UHFFFAOYSA-N 467.349 5.275 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cc1 14277142 IKAGSYLKIBZLHB-UHFFFAOYSA-N 490.648 5.398 0 40 JKAB COc1ccc(-c2nc(CSc3nnc(-c4cccnc4)n3Cc3ccco3)cs2)cc1OC 15278612 RZSWTQSAYJBOOC-UHFFFAOYSA-N 491.598 5.414 0 40 JKAB CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1ccccc1 15945239 KJYVBYJUZCOAPA-IQMFZBJNSA-N 462.571 5.345 0 40 JKAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)cc(I)c1O 15947485 LHZPLGBKGLLTJM-XYZCENFISA-N 484.359 5.011 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)c1 16184217 BJDCRAJHELHSRS-UHFFFAOYSA-N 481.581 5.489 0 40 JKAB O=C(N[C@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)OCc1ccccc1Cl 16449814 XAELNXNEZOZYJE-AWEZNQCLSA-N 487.008 6.137 0 40 JKAB Clc1ccc(N2C(c3ccccc3)=NN(c3ccccc3)[C@H]2c2cccs2)cc1Cl 16478039 UUMUFQXJHFRNRC-DEOSSOPVSA-N 450.394 7.442 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OCC)c(Cl)c4)ccc3o2)cc1 16691997 VYPSCTMATQVJGT-UHFFFAOYSA-N 495.988 6.072 0 40 JKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 16739504 YAMBGQCUDNVNRE-UHFFFAOYSA-N 470.359 7.523 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2cccc(Cl)c2)cc1 16789223 FLNWSCHWCLYUOA-UHFFFAOYSA-N 463.006 6.244 0 40 JKAB COc1ccc([C@@H]2CC3=NC(=O)C[C@@H](C(=O)Nc4cccc(C(F)(F)F)c4)C3=C(O)C2)cc1 16996255 RUGIORJCLGVIQX-RDTXWAMCSA-N 458.436 5.030 0 40 JKAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)cc1 17270150 GURVKKZSPXWJCE-UHFFFAOYSA-N 495.626 5.342 0 40 JKAB COC(=O)[C@H](N[C@@H]1C2=C(CCCC2)C(=O)N1[C@@H]1CCCc2ccccc21)c1ccc2ccccc2c1 20130581 VBDOJSQMXKSDKV-NLDZOOGBSA-N 480.608 5.760 0 40 JKAB CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)cc3)nc2c1 20353294 ZBWWWIRVKYDSBD-SFHVURJKSA-N 487.625 6.922 0 40 JKAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1 21579697 JBLLQCAXNNMQJN-UHFFFAOYSA-N 484.383 5.217 0 40 JKAB Cc1cccc(-n2c(=O)c3ccccc3n3c(SCc4nc5ccccc5o4)nnc23)c1C 21626827 UGWZVAZMUQPPKH-UHFFFAOYSA-N 453.527 5.084 0 40 JKAB Cc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccc(Cl)cc4)nc23)cc1C 21663737 PRYWZKBEPYJUGR-UHFFFAOYSA-N 456.933 5.225 0 40 JKAB COc1cc(/C=C/C(=O)OCC(=O)N[C@@H](c2cccs2)C(C)C)ccc1OCc1c(C)noc1C 22065995 MNUUUPFZGUCEGV-WOKXFPNESA-N 498.601 5.010 0 40 JKAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc3ccccc23)cc1C 22268303 FRNWATSKXFZDCU-AREMUKBSSA-N 488.609 5.075 0 40 JKAB Cc1[nH]c2ccccc2c1C(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22925324 RUHGVAVBIOBOQR-UHFFFAOYSA-N 459.540 5.344 0 40 JKAB Cc1sc2nc(SCCN3CCOC3=O)n(-c3ccccc3)c(=O)c2c1-c1ccc(F)cc1 25051994 ZLOZOKXYOKRXPP-UHFFFAOYSA-N 481.574 5.106 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cccc2c1=O 25436213 BEHFJGPIFNCJPY-FMIVXFBMSA-N 464.565 5.240 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1C(=O)N1CCC(C)CC1 26118257 ZJBJVIKVLIHOBK-UHFFFAOYSA-N 454.617 5.235 0 40 JKAB O=C1N[C@H](c2ccc(-c3cc(Cl)ccc3Cl)o2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 27025740 YNUDWGNMYMRHDI-DBXWQHBBSA-N 499.272 5.357 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)c3ccc(Br)cc3)nc3ccccc3c2=O)c1 28114377 ASKKECNOOBNAAO-UHFFFAOYSA-N 479.399 5.740 0 40 JKAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 30862524 SLQYCJUYESXELE-DEOSSOPVSA-N 490.600 5.089 0 40 JKAB Cc1ccc(CN(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 32107020 YLQBWMUKFSBCPM-UHFFFAOYSA-N 477.413 5.440 0 40 JKAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1 32814457 WUEVPKYMYXAWBH-UHFFFAOYSA-N 486.018 5.024 0 40 JKAB CC(C)c1ccc(-c2ccc(SCc3nc(-c4cccc(C(F)(F)F)c4)no3)nn2)cc1 33022127 UKTOREYCDHOZLO-UHFFFAOYSA-N 456.493 6.628 0 40 JKAB CC1=CC(C)(C)N(C(=O)CSc2ccc(Sc3ccccc3)cc2)c2c(C)cc(C)cc21 33595410 AYHQFTYROZBIAY-UHFFFAOYSA-N 459.680 7.775 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 34896642 CZKIHMYEHNSKTI-UHFFFAOYSA-N 471.022 5.403 0 40 JKAB COc1cc(-c2nc3ccc(Cl)cn3c2Nc2ccc(Br)cc2)cc(OC)c1O 35615964 ZQXTUUHRJSPBGH-UHFFFAOYSA-N 474.742 5.884 0 40 JKAB CN(C)[C@@H](CNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1)c1ccco1 35681698 ZKKFFGILKUPCEQ-QFIPXVFZSA-N 491.517 6.414 0 40 JKAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4cnn(Cc5ccc(C)cc5)c4)c23)cc1 36619503 UALJRQYIKLJQJD-UHFFFAOYSA-N 479.540 5.581 0 40 JKAB C[C@H](NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)c1ccc(F)cc1 44900653 ZJZUZLNAIRZYGT-NRFANRHFSA-N 488.584 5.712 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4nc5ccccc5[nH]4)o3)C2=O)cc1 50539010 JUTNDAXBFNYSLA-UNOMPAQXSA-N 490.566 5.291 0 40 JKAB CCOC(=O)CN1[C@@H](c2ccc(F)cc2)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 53098936 FPQZZXHRAVDBNB-ZEQRLZLVSA-N 469.354 5.667 0 40 JKAB Cc1cc(-n2c(SCC(=O)Nc3c(C)cccc3C)nc3ccsc3c2=O)ccc1F 57428666 NVDVHZNYPOXKDF-UHFFFAOYSA-N 453.564 5.242 0 40 JKAB Cc1ccc(NC(=O)NC[C@H]2CCCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)C2)cc1 58224264 ILIWEGQJDPPFII-QGZVFWFLSA-N 473.499 5.098 0 40 JKAB Cc1ccc(NC(=O)C2CCN(C(=O)CCN3c4ccccc4Sc4ccccc43)CC2)nc1 72264330 NZSBUKICBAUFQJ-UHFFFAOYSA-N 472.614 5.260 0 40 JKAB O=C(O)CS[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccccc1Sc1ccc(Cl)cc1 96174850 VAULNRMHUJFUGY-QFIPXVFZSA-N 477.434 7.277 0 40 JKAB O=C(O)CC/C(=C/c1cc(Br)c(O)c(Br)c1)c1nc2ccccc2s1 96767633 XYFPYWQWWFNJBV-XFFZJAGNSA-N 483.181 5.932 0 40 JKAB Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(CCc4ccccc4)[C@@]2(C)Oc2ccccc23)c(C)c1 100030867 LQAPYXUFBDSTRM-QQNWGBJXSA-N 471.626 5.141 0 40 JKAB COCCCn1c(-c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)cs/c1=N\c1ccccc1 101229301 OUEVYXVLNURJFE-IWOSFCOFSA-N 499.702 5.152 0 40 JKAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)cc12 102162526 FJYZFYJEITZWQU-MFMILTCTSA-N 472.582 5.695 0 40 JKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)C1 102327131 SOWMBYZVALBCHB-SSOJOUAXSA-N 486.037 5.211 0 40 JKAB COc1ccc(-c2csc(C3=C(O)CN(C4CCN(Cc5ccccc5)CC4)C3=N)n2)cc1 102733160 PDWZBGUTUMIMPW-UHFFFAOYSA-N 460.603 5.045 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3Cl)CC(O)=C2[C@H]1c1ccc(C)cc1 102794866 RAJOXFSEEQJOMT-AFJIDDCJSA-N 471.000 7.609 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CC[C@H](C)CO4)[C@H](C)[C@@H]32)C1 118917294 LVRAKYNQYKVPIK-FHDREZPASA-N 458.683 6.365 0 40 JKAB CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@]12O 123257292 KKZZRXPTKPNXLC-VYLXIPDUSA-N 476.742 6.779 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1Br 214786076 LFULTADGWHIZEK-LZYBPNLTSA-N 473.175 6.001 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCSc1ccc(Cl)cc1 222407947 DWTWPBDTHDHTHL-QHCPKHFHSA-N 461.071 5.853 0 40 JKAB CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)c(Br)cc1OC 222662935 DXTUEQPZDMTLHL-GBLZOACLSA-N 462.413 5.231 0 40 JKAB CCc1ccccc1N(CC(=O)N[C@@H](CC)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccccc1 223026232 JTHDWQJOMMGXOE-MHZLTWQESA-N 490.669 5.591 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 223118561 FZEYAYCUOXCMDF-HHHXNRCGSA-N 472.629 5.139 0 40 JKAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCC(C)C)cc1 223283305 LUTATPZCHOMGHL-LJAQVGFWSA-N 486.656 5.430 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1 223304604 RLCRKUDSSSBCBI-IMRHEYAYSA-N 451.617 5.286 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1 223321135 RDZFWQGXLNWWID-YWEHKCAJSA-N 456.630 5.482 0 40 JKAB COc1cc(C)c([C@@H](C)NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1C(C)C 223384334 FZHSXIMPLWZHMD-QGZVFWFLSA-N 478.680 5.483 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCCc1ccc(OC)cc1)c1ccccc1 223409828 QHQIAAUAFJQYRX-AREMUKBSSA-N 464.993 5.187 0 40 JKAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223414191 BNEVPZHZVHVHLP-LOSJGSFVSA-N 493.007 5.846 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1C 223424041 RWRPDXKLALUXSN-YWEHKCAJSA-N 486.656 5.545 0 40 JKAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 223476861 MXIHZCUGXFUGKB-XMMPIXPASA-N 473.375 5.929 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(C)c(C)c1 223481315 SLQBHIZNUAKJHM-QFIPXVFZSA-N 463.449 5.875 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1 223751799 XZJWXEUHTSEQBD-RPBOFIJWSA-N 458.587 5.327 0 40 JKAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCC3)c2C)cc1 223793980 HCKODKXEIAVOGF-CLJLJLNGSA-N 460.647 6.191 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 223839253 ODVCNCYPSWPTQL-KRWDZBQOSA-N 467.462 5.809 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 224098889 ZTCRSKBUQQYXAE-GDLZYMKVSA-N 494.635 5.693 0 40 JKAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@@H](C)C3)c(Cl)c2)s1 224116958 KLUNHUJYHSRFAS-SHDWXSBVSA-N 497.133 6.764 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c(C)c1 224122166 SSWIPMWMBSKGSX-MHZLTWQESA-N 495.044 5.540 0 40 JKAB COc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1COc1ccccc1C(C)(C)C 224176915 XOKIAUJDOZENNX-GOSISDBHSA-N 451.994 6.716 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccccc1C(C)C 224236618 VSRQECJFTNKWFX-UHFFFAOYSA-N 472.629 5.977 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)c(C)c2)c1 224246049 PZQMAIPOCWRRRD-JWQCQUIFSA-N 459.018 6.320 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 224416585 MUDFGCTUVHCWCI-IBGZPJMESA-N 477.476 6.239 0 40 JKAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 224438332 UWEHLISELAVVAU-LJQANCHMSA-N 487.021 5.038 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1COc1ccc(OC)cc1 224599655 FPQALZNZZRSCSD-UHFFFAOYSA-N 479.882 6.597 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224758054 MVKNNBHFYKFUSH-GOSISDBHSA-N 461.433 5.711 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 224820709 ZGUHZAATBJAHEQ-GOSISDBHSA-N 477.045 5.579 0 40 JKAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 224863506 GXNVABJEPWCWOS-PKTZIBPZSA-N 499.398 6.201 0 40 JKAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)cc1C 224879506 MUFOXYZHKPPQTP-DQEYMECFSA-N 475.017 6.025 0 40 JKAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 224931005 YOMISEOVGLITBQ-VWLOTQADSA-N 499.051 5.736 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)cc1Cl 224950929 LVGNDEYENWQXBS-FCHUYYIVSA-N 496.061 5.785 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224957519 FWLZAPHQTDBSMM-HHHXNRCGSA-N 460.593 5.150 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc2)cc1Cl 224974233 DWNQCHLUKFFSNX-UHFFFAOYSA-N 491.012 6.297 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C1CCCC1 225025875 IOPCMNOTCBJGCJ-FGZHOGPDSA-N 456.036 6.394 0 40 JKAB CC(C)n1c(=O)sc2cc(NC(=O)COc3ccc4ccccc4c3Br)ccc21 225156792 LTTOIIUTYWFIQF-UHFFFAOYSA-N 471.376 5.577 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1C 225164726 UPDSRBLVTNRDJF-KAYWLYCHSA-N 481.625 5.706 0 40 JKAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1OC 225182993 BNBFGGKVNPEFPU-IZZNHLLZSA-N 489.645 5.532 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 225212807 VXXGRAGEAOMTAU-DLBZAZTESA-N 451.007 5.293 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 225287135 GLGCATBWYPGDLC-HKBQPEDESA-N 492.663 6.329 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225305374 OCSRAYXEKLAYRP-NRFANRHFSA-N 493.431 5.031 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225309081 IDBBYQDPBSDVCD-FQEVSTJZSA-N 487.880 6.073 0 40 JKAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccccc2)N1c1ccc(OC2CCCC2)cc1 225375460 VEYSKAXKNGVUOU-WUFINQPMSA-N 480.637 6.371 0 40 JKAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 225479469 MODHBKRYXISSGT-NDEPHWFRSA-N 474.620 5.623 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1 225495390 BZCDMRPCYQZYFD-XXBNENTESA-N 461.071 5.853 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCCC2)cc1)C1(c2ccccc2F)CCOCC1 225572117 SYSQBCGKAIEKLA-UHFFFAOYSA-N 454.586 5.158 0 40 JKAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1)Nc1ccc(F)cc1 225595961 ZVVKMOLOGVWIKF-UIOOFZCWSA-N 485.588 5.013 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 225616627 XAUALSWEHHXVBJ-AUSIDOKSSA-N 461.071 5.853 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(C)cc1 225616716 XAUALSWEHHXVBJ-CVDCTZTESA-N 461.071 5.853 0 40 JKAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1)Nc1ccccc1F 225619042 CFTDEQMSSIHWJH-FTJBHMTQSA-N 486.572 5.482 0 40 JKAB Cc1ccc(-c2nnc(NC(=O)COc3ccc(C(C)(C)C)cc3Br)s2)cc1 225648377 OFSFLNMMSAXQRT-UHFFFAOYSA-N 460.397 5.591 0 40 JKAB COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C=C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 253617327 RHWCHIRIOBZLHF-YAXOPTOYSA-N 488.665 5.484 0 40 JKAB CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)CC1 257205275 AYINYWLSNBYSRR-UHFFFAOYSA-N 459.609 5.110 0 40 JKAB O=C(c1ccc2[nH]c(C(F)(F)F)nc2c1)N1CCC[C@@H](c2cccc(-c3cccs3)n2)C1 257214801 CNLQMQHLIXTCDR-OAHLLOKOSA-N 456.493 5.725 0 40 JKAB Cn1cc(C(=O)Nc2cccc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccc5ccoc5c3)C4)c2)cn1 257238807 HMQAOHHQOGVGTL-DQEYMECFSA-N 468.557 5.045 0 40 JKAB CN1CCC(Cc2ccccc2)(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cncc4ccccc24)C3)CC1 257253436 JYYBZLIPMQIKCA-NSOVKSMOSA-N 467.657 5.502 0 40 JKAB CC(C)Oc1cccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccccc2F)O3)c1 257289024 PWRIFUJIXBFBRI-GDLZYMKVSA-N 491.559 5.276 0 40 JKAB CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 257289137 PXDKNHMLISVZKA-BVSLBCMMSA-N 490.957 6.136 0 40 JKAB COc1ccc(C(=O)N2CCC(Cc3cccc4cccnc34)CC2)cc1NCc1cccnc1 257307589 SZJDUUNIFOETDW-UHFFFAOYSA-N 466.585 5.345 0 40 JKAB COc1cc(C(=O)N(CC(=O)O)Cc2cccc(F)c2)cc2c1O[C@@](C)(Cc1ccc(Cl)cc1)C2 257322325 WFMQUXSLODFIPY-MHZLTWQESA-N 497.950 5.151 0 40 JKAB O=C(c1ccc(NCc2cccnc2)cc1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257337087 YRHNHYGCZNLUEX-VWLOTQADSA-N 469.976 5.781 0 40 JKAB CC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccccc3Cl)n2)CC1 260723151 XAFWFOBVXKMXQZ-GOSISDBHSA-N 473.090 5.232 0 40 JKAB CCn1c(S/C(=C\c2cc(Br)c(N(C)C)o2)C(=O)O)nnc1-c1ccc(Cl)cc1 408631950 HJDFAHKXGXUYRZ-GDNBJRDFSA-N 497.802 5.258 0 40 JKAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(Oc4cc(C)ccc4C(C)C)cc3)C2)cc1 408637494 LEWWNDSGZVMFOF-VWNXMTODSA-N 499.607 6.387 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2)cc1C 408644190 FAHDZRJOMFCDKG-UHFFFAOYSA-N 494.975 6.040 0 40 JKAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 408644527 GJJPHBWDHDMRTN-UHFFFAOYSA-N 493.332 5.907 0 40 JKAB CC(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c1 408667682 JJLWLZWLAYCCCR-UHFFFAOYSA-N 458.901 5.553 0 40 JKAB Cc1ccc(C)c(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(Br)cc2)c1 408698938 TZIJNRUAZWRAOI-UHFFFAOYSA-N 490.357 5.353 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C(C)C)nc2-c2ccc(F)cc2)cc1 408699633 YHCGYCRRCFXHGG-UHFFFAOYSA-N 493.380 6.520 0 40 JKAB Cc1cccc(-c2nc(C(=O)Nc3cccc(Cl)c3)nn2-c2ccc(Cl)c(Cl)c2)c1 408699903 WXORCGSAKOJSSJ-UHFFFAOYSA-N 457.748 6.455 0 40 JKAB Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccc(Cl)cc3)n2)c1 408699917 XDURMYRSMYYNOR-UHFFFAOYSA-N 481.781 6.219 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5c(ccc6ccccc56)C4=C[C@H](c4ccccc4)[C@H]3C2=O)cc1 408730039 DOTSMDHRCFIQPW-SATIQFTFSA-N 485.539 5.670 0 40 JKAB COc1c(Cl)cc(Br)cc1/C=C1\SC(=O)N(Cc2ccc(Cl)cc2)C1=O 408884531 YFKVEMYVEMWYAL-CHHVJCJISA-N 473.175 6.001 0 40 JKAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 408918233 HULKQMKAOGCEQA-ZKKFKWFVSA-N 478.773 5.552 0 40 JKAB O=C1N/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1Cc1ccc(Cl)cc1 408936784 PXDBSMFTXNOVSY-JJFYIABZSA-N 487.770 6.319 0 40 JKAB Cc1ccc(N(C)C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1C 408976530 FXMMERFOWHOMPZ-UHFFFAOYSA-N 460.541 6.039 0 40 JKAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 409063575 CRQICVNNMZYDJM-NNLQFVHNSA-N 466.342 5.170 0 40 JKAB CCc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2ccc(Cl)cc2)cc1 409106962 NRCSPURFIQPLGN-UHFFFAOYSA-N 456.014 7.596 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 409173119 KBXGRNKMFYBFKA-NYYWCZLTSA-N 495.815 6.408 0 40 JKAB CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 409175026 YERMTCWDWRFALD-CXUHLZMHSA-N 470.150 5.248 0 40 JKAB CCc1ccccc1N1C(=O)c2ccc(C(=O)OC(c3ccccc3)c3ccccc3)cc2C1=O 409177335 DTGVORDMZVPFGT-UHFFFAOYSA-N 461.517 5.996 0 40 JKAB Cc1ccc(N2C(=O)c3ccc(C(=O)OC(c4ccccc4)c4ccccc4)cc3C2=O)cc1C 409182280 KFGWXRTYTHPLEW-UHFFFAOYSA-N 461.517 6.050 0 40 JKAB Cc1ccc(C(=O)COC(=O)c2ccc(C)c(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c2)cc1 409184088 WRAUIYSIMFOQMR-UHFFFAOYSA-N 482.319 5.451 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409254162 HWICIBQDAICVJG-UHFFFAOYSA-N 459.373 6.248 0 40 JKAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)C2=O)c1 409275506 VHVOBBUIGWCJGG-QFEZKATASA-N 499.567 5.812 0 40 JKAB CCCc1ccc(OCc2nc(N3CCC[C@@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc1 585266195 WCAHKFUGHNOHMJ-HSZRJFAPSA-N 451.954 5.701 0 40 JKAB CCCOc1ccc(OCc2nc(N3CCC[C@@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc1 585267364 LIUCPFZVIXGARF-HSZRJFAPSA-N 467.953 5.538 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCc3ccccn3)ccc21 643573773 VXRMVOPXNCOADT-UHFFFAOYSA-N 464.654 5.177 0 40 JKAB CCN1CCCCCCCN(C(=O)CC2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583605 YCIBHFOAGSLXIE-VPUSJEBWSA-N 468.682 6.212 0 40 JKAB COc1ccc(-c2nsc3c(SCC(=O)Nc4ccccc4C(F)(F)F)ncnc23)cc1 902766 HARZCTIPFWLPSX-UHFFFAOYSA-N 476.505 5.512 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)n2Cc2ccccc2)c(C)c1 916314 XFRXVUAEPXZWNM-UHFFFAOYSA-N 472.614 5.561 0 40 JKAB C[C@@H]1Cc2ccccc2N1C(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 920097 BYDMMHQPEXPXCB-CQSZACIVSA-N 487.503 5.351 0 40 JKAB COc1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C(C)C)cc2)c1 921810 ZRGPPIGZCPGNPM-HHHXNRCGSA-N 486.616 5.446 0 40 JKAB Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N[C@@H]2CCCC[C@H]2C)cc1 925269 YPHLIHWWLZXBQP-XMSQKQJNSA-N 467.614 5.114 0 40 JKAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccccc3C)n2-c2ccccc2)cc1OC 1222334 GLKOFLDBMXEZOT-SFHVURJKSA-N 474.586 5.379 0 40 JKAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1C 1325926 AVIVFPIFWMKWCO-QHCPKHFHSA-N 462.663 5.137 0 40 JKAB CCOc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccccc2)cc1 1333180 ZPVOMBWFPAMGCE-RUZDIDTESA-N 470.504 5.041 0 40 JKAB CC(C)=C[C@H]1[C@@H](C(=O)N(Cc2ccco2)C2(C(=O)Nc3ccccc3C)CCCCC2)C1(C)C 1405380 DJAZFIUUQBLXNA-ZCYQVOJMSA-N 462.634 6.497 0 40 JKAB O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 1411756 CELFCXCOOWWFDA-UHFFFAOYSA-N 457.338 6.820 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc3oc4ccccc4c3c2)n2c(nc3ccccc32)N1 1428259 IRAPWQGQIYWINF-NDEPHWFRSA-N 470.532 6.863 0 40 JKAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 1868149 SVCNZPSMEGHMIV-UHFFFAOYSA-N 466.031 6.867 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(CC)cc4)nc3c2)cc1Br 2056948 ZNXDDNINABIGSK-UHFFFAOYSA-N 465.347 6.471 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c2)cc1 2069816 RMMAHINFEQKZEO-IBGZPJMESA-N 479.020 6.932 0 40 JKAB COc1cc(-c2nc(C(=O)NCc3ccc(C)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC 2119646 FJOFNNPMTHOVGV-UHFFFAOYSA-N 481.552 5.647 0 40 JKAB biogenic CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(=O)OC)=NN2c2cccc(Cl)c2)S1 2201698 QEEDSQDNTWZJDT-JOCHJYFZSA-N 490.006 5.039 0 40 JKAB C[C@H](CCc1ccccc1)NC(=O)CSc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3 2276462 KXQCATZKUGLRCJ-LJQANCHMSA-N 487.694 6.467 0 40 JKAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1 2362380 AVJXIYXRAUJXTA-UHFFFAOYSA-N 472.998 5.751 0 40 JKAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1 2409250 NWOXAMXXZUMZAV-UHFFFAOYSA-N 465.387 5.686 0 40 JKAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2cc(C)ccc2Cl)cc1 2421218 YESSIHYVPRTVEA-UHFFFAOYSA-N 462.977 6.283 0 40 JKAB CCOc1ccc(-c2nnc3c4cc5c(cc4n(Cc4cccc(OC)c4)cc2-3)OCO5)cc1 2693407 LOPMATAZVPSKJY-UHFFFAOYSA-N 453.498 5.387 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3c(oc4ccccc43)c2=O)cc1 2715946 HBUCPAMILCEWLH-UHFFFAOYSA-N 469.566 5.788 0 40 JKAB C[C@H](Sc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2721782 OUKZLEVINDMKIM-AWEZNQCLSA-N 462.017 6.743 0 40 JKAB CCc1c(-c2ccc(OC)c(OC)c2)nn(Cc2cccc(F)c2)c1-c1ccc(OC)c(OC)c1 2733420 RIVZLCFBZGQCFK-UHFFFAOYSA-N 476.548 6.001 0 40 JKAB CCN(CC)CCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 2754851 XCWMALQKDHTIRL-HZPDHXFCSA-N 492.373 5.312 0 40 JKAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 3230055 QLXJNTPCXPYBSK-UHFFFAOYSA-N 467.934 5.058 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(Br)c1 3276181 ZHSIGHRRROVXHL-UHFFFAOYSA-N 465.303 5.361 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c(C)n1C[C@H]1CCCO1 3295064 JNNGGBYBLWYKJJ-HXUWFJFHSA-N 499.080 6.286 0 40 JKAB O=C(c1ccc(OC(F)F)cc1)[C@@H]1Sc2nnc(C3CC3)n2N[C@@H]1c1ccc(Cl)cc1 3312726 APQVEUPMYOBETO-SJLPKXTDSA-N 462.909 5.052 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1Cl)c1ccc(Cl)s1 3328346 YYGLAUIMVJXFBX-UHFFFAOYSA-N 451.360 5.543 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O 3344456 SBQZOTDGESZLLL-UHFFFAOYSA-N 479.168 5.695 0 40 JKAB Cc1cc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)c(C)o1 3372581 QCQCRMSSJHCJHP-IBGZPJMESA-N 451.828 6.105 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)Cc4c(F)cccc4Cl)cc3)sc2c1 3530217 UCIZPSPQNQNKAW-UHFFFAOYSA-N 468.937 5.789 0 40 JKAB O=C(CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)Nc1cccc(Cl)c1 6474747 YGSCJOGFKBDXNC-UHFFFAOYSA-N 484.412 5.917 0 40 JKAB CCCc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2c(=O)n1Cc1ccccc1Cl 6510993 QJMVRMHWBVBGJZ-UHFFFAOYSA-N 481.383 6.348 0 40 JKAB CCOC(=O)c1ccc(COC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1 8383402 KZXLUIWUZRVCOB-UHFFFAOYSA-N 490.353 6.198 0 40 JKAB CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c2c1-c1ccc(OC)cc1 8386873 PUBRJFFEXZPMFO-UHFFFAOYSA-N 485.565 5.465 0 40 JKAB CC(C)N(C(=O)Cn1cc(SCC(=O)Nc2ccccc2C(F)(F)F)c2ccccc21)C(C)C 8589588 BPXGLSAAGVOAFD-UHFFFAOYSA-N 491.579 6.036 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](CC(C)C)n2nc(SCc3ccccc3C)nc2N1 8594860 AWGVSEAPYGLGMC-NRFANRHFSA-N 482.053 6.458 0 40 JKAB CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Oc1cc(C)c2ccccc2n1)c1ccnc2ccc(OC)cc12 8740343 XNLQXNDAUCSSKU-VRPVPIDFSA-N 467.613 6.341 0 40 JKAB CC(=O)NCCc1ccc(-c2csc(NC(=O)c3cccc(Oc4ccccc4)c3)n2)cc1 8752253 WJQDKQMNUDZRHV-UHFFFAOYSA-N 457.555 5.533 0 40 JKAB CCc1ccc(Cc2cnc(NC(=O)c3oc4ccccc4c3COc3ccccc3)s2)cc1 8818940 KPVCGNFDEHPADZ-UHFFFAOYSA-N 468.578 6.874 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C)oc2c1 8826498 IRECBNPBDIDGQS-NPMXOYFQSA-N 499.991 6.267 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1 8835771 KRHPWVISJZKLPO-XBXARRHUSA-N 488.362 6.139 0 40 JKAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1 8868936 RHXNTMMKCDYRRK-UHFFFAOYSA-N 452.466 5.661 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c(F)c1F 8900545 IIVFLBDTYIVZPS-UHFFFAOYSA-N 480.421 5.699 0 40 JKAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)C(c4ccccc4)c4ccccc4)cc3n2)cc1 8920674 KESBEHGGFVZGKS-UHFFFAOYSA-N 495.026 7.187 0 40 JKAB COC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 8926539 UOLNKKPJTIJWCE-UHFFFAOYSA-N 476.476 5.675 0 40 JKAB CCCc1oc2c(cc(NS(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc32)c1C(=O)OCC 8974099 DQPRBDOZUUAXIN-UHFFFAOYSA-N 479.598 6.441 0 40 JKAB CC1=C(CC(=O)Nc2cc(C)ccc2O)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 9053526 LLYMVXZURBABIF-ZQWHOYKLSA-N 461.558 5.934 0 40 JKAB CN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccccc4Cl)cc2)N3)C1 9065229 XCEBCTIYYLOEJT-FQEVSTJZSA-N 453.951 5.038 0 40 JKAB COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5Cl)nc4c32)cc1 9109404 IXHROEZLYILALN-DEOSSOPVSA-N 490.950 6.892 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)cc2C)cc1 9237122 JNJOPZRAMUZECV-DNQXCXABSA-N 485.613 5.358 0 40 JKAB Cc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1C 9238388 WULLZOKHCBLAIF-FGZHOGPDSA-N 459.550 5.099 0 40 JKAB Nc1c(C(=O)NCCc2ccccc2)sc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c12 9240400 LCIINQSDTZMPKU-UHFFFAOYSA-N 473.598 6.386 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)ccc12 9291627 BFDDNEZGWLQFJK-SANMLTNESA-N 497.547 5.399 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1 9295305 VPXUOWNWAQCUDA-BJKOFHAPSA-N 489.576 5.011 0 40 JKAB CCc1ccccc1NC(=O)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccc(C)cc1 9295336 RRZZPDIXYISTBN-DQEYMECFSA-N 485.613 5.126 0 40 JKAB Cc1c(CCC(=O)Nc2cccnc2)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 9305172 BRQWVKWHRBLKEW-UHFFFAOYSA-N 456.473 5.928 0 40 JKAB CC[C@H](c1nnc(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1-c1ccc(OC)cc1)N(C)C 9338515 IVPRRDYSEMNELQ-HTAPYJJXSA-N 477.634 5.442 0 40 JKAB O=C(Oc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1cccs1 9371793 ALGTXPXJYZRIKN-CVQXOBEKSA-N 477.541 5.364 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 9495028 WOLGPZGBBZVVED-UHFFFAOYSA-N 454.571 5.719 0 40 JKAB CCc1cc(C)cc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)c1 9553898 DUMHIRFOZZOJFX-UHFFFAOYSA-N 460.599 5.859 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)CSCc2cccc(Cl)c2)c1 9634893 MNNFLYDNSXTXEP-UHFFFAOYSA-N 477.007 5.021 0 40 JKAB CCOc1cc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)cc(OCC)c1OCC 9664340 MVHKEPVZNJQUHG-UHFFFAOYSA-N 469.563 5.217 0 40 JKAB CC[C@@H]1CCc2sc(-c3nnc(S[C@H](C(=O)NC4CC4)c4ccccc4)n3C)cc2C1 9669435 WJWAMJFKMDZOMS-VFNWGFHPSA-N 452.649 5.171 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(oc3ccccc32)c1=O 9749317 OANNNQXFTIKULJ-UHFFFAOYSA-N 486.391 5.436 0 40 JKAB COCc1c(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)sc2cccc(F)c12 9814785 KPXZQZUSDWQVDV-UHFFFAOYSA-N 450.539 5.424 0 40 JKAB Clc1ccc(OCc2nnc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccccc2)cc1 9980564 QDSWQIIMSNSKFL-UHFFFAOYSA-N 489.988 5.901 0 40 JKAB O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc(-c2cc(Cl)ccc2Cl)cs1 10218276 BGCQWXLFAZMBOP-UHFFFAOYSA-N 455.388 5.310 0 40 JKAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 10235602 YGCXXRCWJNFTPT-LJQANCHMSA-N 488.078 5.207 0 40 JKAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3nnc(Cc4csc(C)n4)o3)n2)cc1 11104218 XJMKKCIEUFQDNG-GFCCVEGCSA-N 471.633 5.231 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@H](c2ccc(C)cc2)OC3=O)sc(C)c1C 11666578 DJSVERWZAJHQCF-OAQYLSRUSA-N 463.555 5.557 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@H](c2ccc(C)cc2)OC3=O)sc2c1CCCC2 11666580 SJUUHSSAGVDNDS-JOCHJYFZSA-N 489.593 5.819 0 40 JKAB FC(F)(F)c1cccc(/N=c2\scc(-c3ccc4ccccc4c3)n2Cc2ccc(Cl)cc2)c1 12360518 JFZMDSCBMLPIAE-FSRJSHLRSA-N 494.969 8.323 0 40 JKAB CSc1ncc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3F)cs2)n1-c1ccc(F)cc1 12520447 ZQSHVQUIWHPZRZ-UHFFFAOYSA-N 485.541 5.207 0 40 JKAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)O[C@@H](C(=O)N1CCCC1)c1ccccc1 12600399 NCAQXVYXZITCQE-ZUSJUXBOSA-N 477.992 5.122 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCN3CC)C(=O)Nc3ccc(Cl)cc3)cc2c1 12708929 ZAZKKDHVSGBQCP-QFIPXVFZSA-N 483.012 5.099 0 40 JKAB O=C(CSc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)CCC2 12772469 QGOQYEQFOVWEFI-UHFFFAOYSA-N 473.623 5.544 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccco3)n2[C@H]2CCCC[C@H]2C)cc1 12788672 HMWVYAWWVBZFIN-UTKZUKDTSA-N 454.596 5.049 0 40 JKAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Br)cc1Cl 12788900 NKTFKXKPKWRGQD-SFHVURJKSA-N 465.775 5.039 0 40 JKAB CC(=O)N(c1nc(COc2ccc(F)cc2Br)cs1)c1c(C)cc(C)cc1C 12808345 ZXGZKLGPHGKTLC-UHFFFAOYSA-N 463.372 6.234 0 40 JKAB O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cc(Cl)ccc1Cl 12858783 FJUFMHJCJVEIDL-UHFFFAOYSA-N 476.776 5.508 0 40 JKAB Cc1cc(C)c2nc(N(Cc3ccccc3)C(=O)[C@@H]3CC(=O)N(c4cccc(C)c4C)C3)sc2c1 13129017 STXAVDGNUFDXIA-HSZRJFAPSA-N 483.637 6.116 0 40 JKAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3Cl)CC2=O)c1 13367085 VBZAWZPHPGDOPY-SFHVURJKSA-N 491.975 5.306 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494755 DDXCWZYLZALSPX-HHHXNRCGSA-N 492.627 5.333 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498431 KVHOWAADUPSFIB-HHHXNRCGSA-N 484.648 5.592 0 40 JKAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1Cl)Cc1cc2cc(C)ccc2[nH]c1=O 13500710 JAPSFMUVRDEDDK-XMMPIXPASA-N 493.055 5.775 0 40 JKAB CCOc1ccccc1CCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 13632489 LBEJZEBXLFYPAV-UHFFFAOYSA-N 480.630 5.174 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@@H]3C2=O)c(C)c1 13776940 HBQJJBSTVTVRNC-VABKMULXSA-N 477.358 5.117 0 40 JKAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(OC(F)(F)F)cc3)[C@@H]2C1=O 13788141 CICFCRFDQMHNBT-VABKMULXSA-N 498.457 5.035 0 40 JKAB Cc1cc(C)c(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)c(Br)c1 13839666 SLLBHORIUXNRPM-UHFFFAOYSA-N 457.324 5.237 0 40 JKAB Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)c(C)c1 13936330 UWRPUACLOCXAMK-UHFFFAOYSA-N 493.576 6.240 0 40 JKAB O=C(NCCSCc1cccc(Cl)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 14155259 YGOXTYNHVFLJEC-DEOSSOPVSA-N 487.046 5.370 0 40 JKAB CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2Cl)CC1 14273533 DATXAORHIYEQOZ-UHFFFAOYSA-N 458.345 5.174 0 40 JKAB CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c(C)c1 14275978 PYCJHYJTKAFYLD-UHFFFAOYSA-N 486.435 5.991 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)c3)nc2c1 14278059 AYOSQJLOBDNDKP-UHFFFAOYSA-N 477.347 7.931 0 40 JKAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nnc(-c2cccs2)n1Cc1ccccc1 14682248 OIPNHZDHRCMVSB-HNNXBMFYSA-N 485.034 5.836 0 40 JKAB COc1cc(OC)cc(C(=O)Nc2ccc3c(C)c(C(=O)c4cc(OC)ccc4OC)oc3c2)c1 15729423 YGMSCBPEULJEJA-UHFFFAOYSA-N 475.497 5.259 0 40 JKAB biogenic Cc1c(C)c2ccc(OC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c(C)c2oc1=O 16042839 BUUXHRZWJCYZMA-JOCHJYFZSA-N 490.556 5.241 0 40 JKAB biogenic COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(C)c3)no2)cc1Cl 16846619 MQEHLMFFACSBPA-UHFFFAOYSA-N 475.979 5.261 0 40 JKAB O=C(COc1cccc2ccc(N3CCC(Cc4ccccc4)CC3)nc12)Nc1ccccc1 17178744 YOMITMIIJOWFLT-UHFFFAOYSA-N 451.570 5.711 0 40 JKAB CCSc1nc2n(n1)[C@H](c1cccc(Br)c1)C(C(=O)Nc1ccccc1C)=C(C)N2 17316854 JDISQMCUBMTEIM-LJQANCHMSA-N 484.423 5.389 0 40 JKAB CCc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nc3sc4c(c3c2=O)CCCC4)cc1 18119953 GPPQHEPOTZULJK-HDICACEKSA-N 495.714 5.770 0 40 JKAB CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 19855611 NSTFAFDNHIAIQI-UHFFFAOYSA-N 472.994 5.190 0 40 JKAB Cc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 20152213 QLNGKLWHAZBZBG-UHFFFAOYSA-N 460.430 6.535 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(C)c(C)c2)cc1 20235230 QTVPXPQDZUWSBM-UHFFFAOYSA-N 490.669 5.288 0 40 JKAB COc1ccccc1N1CCN([C@@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)CC1 20274914 DICMBJJRKNWXTG-DEOSSOPVSA-N 460.965 5.310 0 40 JKAB COc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccc(C)cc23)c(OC)cc1Cl 20407696 UOHAGMTZTYJBIO-UHFFFAOYSA-N 476.916 5.862 0 40 JKAB COc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1F 20883228 BOTYWAMIQNFFHR-OAHLLOKOSA-N 482.968 5.855 0 40 JKAB CC[C@H](C)c1ccc(OCC(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc1 21596067 UPYWHYJMNKNXLJ-HNNXBMFYSA-N 473.038 6.614 0 40 JKAB CCOc1cc(C(=O)Nc2nn(CC)c3nc4c(C)cccc4cc23)cc(OCC)c1OCC 21596535 DOMAWABPOWYJAC-UHFFFAOYSA-N 462.550 5.361 0 40 JKAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCC[C@@H]2c2cccs2)cc1 24831926 GETDZGVTIWJSDN-JWQCQUIFSA-N 487.625 5.578 0 40 JKAB Cc1ccc(-c2cn3c(C(=S)Nc4c(C)cccc4C)c(-c4ccccc4)c4c3n2CCCC4)cc1 27027476 FBGKZPBTZAOLOX-UHFFFAOYSA-N 489.688 8.124 0 40 JKAB Cc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2-c2ccc(Cl)cc2)cc1 27546389 RIPSVRXSGNFIAB-OHYPFYFLSA-N 487.028 6.198 0 40 JKAB Cc1ccc([C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c2ccccc2)cc1 30756955 ODIYTQCIJJMVRA-LJAQVGFWSA-N 498.648 6.240 0 40 JKAB CCN(c1ccc(C(=O)N(C)Cc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 30849698 QYDROIDUYIHVKC-UHFFFAOYSA-N 489.062 5.549 0 40 JKAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCC)c(OC)c2)cc1 32115467 FGAJBYDBSSXSRN-UHFFFAOYSA-N 457.596 5.130 0 40 JKAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)ccc3o2)cc1C 32116656 DTXXCGILXLCSKC-UHFFFAOYSA-N 459.571 6.026 0 40 JKAB O=C(CSc1ccc2ccccc2c1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 32124899 APCHOYNTAGMZMM-UHFFFAOYSA-N 486.662 6.441 0 40 JKAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1 32127583 UMFXQRGLVPZMNH-UHFFFAOYSA-N 486.399 5.810 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2s1 33018308 RSBKDWDMJURYSB-UHFFFAOYSA-N 492.582 5.708 0 40 JKAB COc1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(F)cc3)[C@@](C)(O2)[C@H]1C(=O)Nc1ccc(C)cc1C 33703657 WASYRBPGYQTQPF-OASJLCFRSA-N 491.588 5.250 0 40 JKAB CC(=O)Nc1cccc(OCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)c1 33733954 HROWYBXYZAFKRX-GWJVZLEGSA-N 491.638 5.970 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCCOc2ccc(Cl)cc2)cc1 35316166 OLBXQUVOOUIVIV-JOCHJYFZSA-N 470.978 5.566 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(Cl)c1)C(c1ccc(C)cc1)=N2 35372820 QVXPSHRACKEASC-UHFFFAOYSA-N 455.027 5.034 0 40 JKAB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)ccc1OCc1ccccc1Cl 36612597 MEYSPSMKGGOEGD-RUZDIDTESA-N 491.975 5.503 0 40 JKAB Cc1ccc(N2C(=O)/C(=C/c3cn(CCCOc4ccccc4)c4ccccc34)N(C)C2=S)cc1C 39556729 DQEMDJCPAWZCOJ-USHMODERSA-N 495.648 6.332 0 40 JKAB CC(=O)N(c1nc(/C=C/C(=O)Nc2ccc(Oc3ncccn3)cc2)cs1)c1ccccc1F 40152449 OFUJVYJWPJSQPU-FMIVXFBMSA-N 475.505 5.201 0 40 JKAB COCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(Cl)cc45)ccc32)c1-c1ccccc1 40396473 VICQADQMXMTDBN-UHFFFAOYSA-N 483.959 5.235 0 40 JKAB Cc1nnc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2ccc(OC(F)F)cc2)s1 44088106 LEBNXIHDWLGQRM-UHFFFAOYSA-N 473.530 5.031 0 40 JKAB COc1ccc(CNC(=O)c2scc(-c3ccc(Cl)cc3)c2-n2cccc2)c(OC)c1 48985652 UPNWTMVRSCNLPB-UHFFFAOYSA-N 452.963 5.806 0 40 JKAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCC(C(=O)NC[C@@H](C)c5ccccc5)CC4)nc23)c1 49421392 CLGCAZODEYINNL-LJQANCHMSA-N 486.641 5.096 0 40 JKAB COc1ccc(NC(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)cc1OC[C@H]1CCCO1 62573849 IESUGNKBPWKWAB-LJQANCHMSA-N 485.968 5.459 0 40 JKAB Cn1c(-c2ccccc2Cl)nn(CN2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c1=S 62590068 RTUHQNIUOVIGPS-INIZCTEOSA-N 484.988 5.298 0 40 JKAB O=C(c1ccc(Br)o1)N1N=C(c2cccs2)C[C@@H]1c1cccc(Br)c1 79046892 GCIKERWAUJQGPY-CQSZACIVSA-N 480.181 5.858 0 40 JKAB CN1C(=O)[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)N=C(c2ccccc2)c2ccccc21 95929408 OUHSYODLRQTTCB-OAQYLSRUSA-N 486.881 5.320 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cnoc5C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 95949904 IWGICSHFGAAQJD-KSRGRTODSA-N 493.732 7.663 0 40 JKAB Cc1n[nH]c(O)c1[C@H](c1ccc(-c2ccc(Cl)c(C(=O)OCC(C)C)c2)o1)c1c(O)n[nH]c1C 96193510 GYDSEQLKSOQXBS-UHFFFAOYSA-N 484.940 5.067 0 40 JKAB C[C@@]12CN(Cc3cccc(Br)c3)C[C@](C)(CN(C(=S)Nc3ccccc3)C1)C2 100027284 IOFWDHJQDPSCBY-DHIUTWEWSA-N 458.469 5.380 0 40 JKAB CCOc1ccc(N/C=C2/C(=O)N(c3ccccc3C(F)(F)F)C(=O)c3ccccc32)cc1 102944764 XEAKBDWLJZWHBU-HMMYKYKNSA-N 452.432 5.744 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 106112623 OPEMACMHSZKBDH-UHFFFAOYSA-N 454.567 5.087 0 40 JKAB CC(=O)O[C@@H]1C=C2[C@H](OC(C)=O)C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC1 118913865 KFYYRJPCJHIFRL-LVGVYOMQSA-N 486.737 7.501 0 40 JKAB biogenic,in-vitro O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O)N1CCCCC1 205811799 HBNBXQQCWXLLDU-GZTJUZNOSA-N 465.358 5.302 0 40 JKAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(OC(F)(F)F)cc4)sc3n2)cc1 215735416 NKLSTZDYYKVHDA-UHFFFAOYSA-N 459.449 5.705 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222536760 NNQZRZPHPIVJJF-LJAQVGFWSA-N 470.657 5.567 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 222685427 DGZKPZVLMUTLCB-INIZCTEOSA-N 453.435 5.007 0 40 JKAB Cc1ccc(SCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222713674 SKJCXEUWNDNGON-MHZLTWQESA-N 492.660 5.639 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 222715168 ILKWZWIFDYGGJR-MHZLTWQESA-N 492.660 5.720 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)cc1Cl 223118835 ZJEOYQJEYKRZGK-ZEQRLZLVSA-N 452.023 6.609 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1 223309386 JSGCPRZCYHTXOJ-NDEPHWFRSA-N 491.075 6.172 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 223329323 XHMOQPNDVZSELG-GOSISDBHSA-N 459.826 5.292 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223361095 YXIHNVRIIUJAGF-SFHVURJKSA-N 465.421 5.323 0 40 JKAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccccc1Cl)c1ccccc1 223409149 KLXZJYIWDXZRBB-XMMPIXPASA-N 455.385 5.790 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cc2Cl)N1Cc1ccccn1 223528405 HBKLCDFNPMDWKP-DHIUTWEWSA-N 480.424 5.747 0 40 JKAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C(=O)NCCc2ccccc2)c2ccccc2)cc1 223559820 LINNOFRUUHLASK-HKBQPEDESA-N 492.619 5.367 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1 223596107 QWIHEEZUVBERAQ-RUZDIDTESA-N 483.439 5.702 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223715515 XGTIHRCQTPYIOI-AMGIVPHBSA-N 460.593 5.313 0 40 JKAB O=C(NCCc1ccc(F)cc1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 223752491 HJMNHLIGLJOWLP-UHFFFAOYSA-N 488.584 5.194 0 40 JKAB Cc1ccccc1CN(C(=O)CCSc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1 223759326 UNTNBSZDNNIRMA-LJQANCHMSA-N 459.055 5.607 0 40 JKAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC1CCCC1 223788447 YUFALVNZYQSYOU-GOSISDBHSA-N 493.500 6.011 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223826652 LZOHYGDVTUPCAB-LJQANCHMSA-N 459.055 5.358 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 223851616 WPEISULNQOIGHG-QFIPXVFZSA-N 499.479 6.089 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1Cl 223889967 LFSNKDUSQIEGRW-MRXNPFEDSA-N 497.886 5.279 0 40 JKAB Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1C 223964077 YGGCRHMWFHOKQN-UHFFFAOYSA-N 487.021 5.183 0 40 JKAB COc1cccc(CN(C(=O)CCc2cccc3ccccc23)[C@@H](C)C(=O)NC2CCCC2)c1 224042059 VXHVNYBVQMYZPH-NRFANRHFSA-N 458.602 5.257 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 224245572 SLOMINNWRUHZDC-AREMUKBSSA-N 495.088 5.740 0 40 JKAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)c1 224246424 CMPFDXXOCXZRTQ-VSGBNLITSA-N 460.606 6.511 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 224316245 HTVISUDJAKGFNM-INIZCTEOSA-N 453.435 5.275 0 40 JKAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)c1 224524825 GWGDMRYKAVYOPV-ZEQRLZLVSA-N 460.990 5.711 0 40 JKAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 224557167 DDLPMTCNOJQPMQ-OAQYLSRUSA-N 483.461 5.179 0 40 JKAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3OC)o2)cc1 224581374 GPFSUIPCOAUEKW-UIOOFZCWSA-N 471.582 5.926 0 40 JKAB Cc1cccc(CSCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224729525 KQYNLDAIJPNSPL-QFIPXVFZSA-N 452.664 5.403 0 40 JKAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)c1cc(Cl)cc(Cl)c1 224736744 DLZWVINPMYNWHC-UHFFFAOYSA-N 467.418 5.190 0 40 JKAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 224737130 FPZVPPGQHVJQKZ-KRWDZBQOSA-N 485.477 5.906 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1COCc1ccccc1 224753109 DNSHAJSYKZRNGZ-UHFFFAOYSA-N 499.994 6.939 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 224810745 AGKBJXHABISACO-OAQYLSRUSA-N 467.462 5.665 0 40 JKAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Br)s2)c1 224827985 MSMWDDLSTCRUEA-RTBURBONSA-N 476.421 5.100 0 40 JKAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224887296 XJYYLFFQFKQNFI-MUUNZHRXSA-N 489.059 5.890 0 40 JKAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c1C 224926905 YMNJTBPKZKVDEN-PKTZIBPZSA-N 499.478 5.394 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 224977184 VBSPIMIYTHMQEQ-DLBZAZTESA-N 467.462 5.559 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)cc1C 224986233 SHABZTVDYRMEGC-UHFFFAOYSA-N 472.994 5.554 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 225305692 ZACWZJWEYTZGRS-NRFANRHFSA-N 485.452 5.699 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 225355292 FJENWTJTRVBQNC-NRFANRHFSA-N 499.866 5.976 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 225460832 JRWFLGHDTGZYEW-HTAPYJJXSA-N 481.489 5.949 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C2CCCC2)c1 225560810 BRCNHGJZMPPITB-RRPNLBNLSA-N 487.673 5.562 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225571366 XRHYZUWJWUCUOX-XMMPIXPASA-N 469.412 5.230 0 40 JKAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)c1 225624963 WSVIPDWVBDDFDM-RPBOFIJWSA-N 461.635 5.082 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 225629888 SZMJZVZZEOKPDJ-MBSDFSHPSA-N 479.448 5.875 0 40 JKAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 225632467 XQUXDWQTFMIDEF-VGSWGCGISA-N 465.421 5.403 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(Cl)c1 225632977 PNVQHAJCZLWXAY-HNNXBMFYSA-N 487.880 5.822 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 225721711 MSHUHVCFHGNRBF-FQEVSTJZSA-N 489.454 5.106 0 40 JKAB O=c1sc2cc(S(=O)(=O)N[C@H]3CCCc4ccccc43)ccc2n1Cc1ccccc1Cl 225803009 VVVGITJDZCYSRR-NRFANRHFSA-N 485.030 5.121 0 40 JKAB C[C@@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225935771 FRCWUQZPLDFIKT-CHWSQXEVSA-N 457.953 5.118 0 40 JKAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCC4)cc(C(F)(F)F)n3)CCCC2)cc1 225978530 KCIXMJLNSIGLRW-UHFFFAOYSA-N 467.536 5.033 0 40 JKAB O=C(C[C@@H](Nc1ccc(OC(F)(F)F)cc1)c1ccc(Br)cc1)c1ccc(Cl)cc1 226757953 VZNJDYPTYUSJMH-HXUWFJFHSA-N 498.726 7.427 0 40 JKAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)c3cccc(Cn4ccnc4)c3)C2)n1 257302527 SDFPEEQPMTYFJK-HSZRJFAPSA-N 452.558 5.022 0 40 JKAB CC1(C(=O)N2CCC[C@@H](Cc3cccc4ccncc34)CC2)CCN(C(=O)c2ccccc2)CC1 257318954 VQBRDQZMZORWQP-HSZRJFAPSA-N 469.629 5.349 0 40 JKAB Cc1cccc(NC(=O)COc2ccc(Cl)cc2CNc2ccc(Br)c(Cl)c2)c1 408557834 OZTSSJKUFSYJRX-UHFFFAOYSA-N 494.216 6.694 0 40 JKAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C)cc2)c1 408558310 QJQAYISONYXLJB-UHFFFAOYSA-N 452.576 5.182 0 40 JKAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1 408572550 JUTLLCYYHSKPJV-UHFFFAOYSA-N 488.371 5.044 0 40 JKAB Cc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408617910 FCSRFNUEFXEUEO-UHFFFAOYSA-N 482.911 5.398 0 40 JKAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408674718 BNZIVADYIZIAKT-UHFFFAOYSA-N 453.325 6.133 0 40 JKAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1cccc(Cl)c1C 408675577 JCOBYJGIXYZEQJ-UHFFFAOYSA-N 479.385 5.429 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)N(C)C5CCCCC5)cc4)cc3)C(=O)[C@H]2C1 408675992 CHAUXSJIJZNEIS-UIOOFZCWSA-N 499.611 5.189 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccc(C)cc2)cc1 408697409 HCFAOAHGGHMQDM-UHFFFAOYSA-N 477.362 5.656 0 40 JKAB CCc1ccc(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 408699417 UDAVGHXLWVCJMQ-UHFFFAOYSA-N 451.357 6.364 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccc4ccccc4c3)nc2-c2ccc(Br)cc2)cc1 408699743 YWYWPSNYJHODMH-UHFFFAOYSA-N 499.368 6.111 0 40 JKAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)N1CCCc2ccccc21 408704643 QTWSZAGPNGGXNL-SANMLTNESA-N 463.002 5.707 0 40 JKAB Cc1cc(C)c(NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(-c3ccccc3C)n2)c(C)c1 408724014 CHMGBLGXIOAIPL-UHFFFAOYSA-N 471.604 7.692 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)O 408802180 YIFYKUQVTKBCMU-UKZSEROLSA-N 495.621 5.603 0 40 JKAB COc1cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1cccc(F)c1 408812767 TWMBRQHKSBOEKK-UHFFFAOYSA-N 483.972 6.138 0 40 JKAB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)CC1 408840627 HJZVHFWKANYAAE-UHFFFAOYSA-N 469.507 5.289 0 40 JKAB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 409123568 CUBBYPMSWKWRNE-KOEQRZSOSA-N 477.557 6.082 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(Cl)cccc3Cl)cc2)cc1 409171749 GMOMRBRDMHHNKQ-UHFFFAOYSA-N 495.453 5.975 0 40 JKAB COc1ccc(C(=O)[C@H](OC(=O)c2ccc(COc3ccc(C)cc3)cc2)c2ccccc2)cc1 409177367 FNPRBFOPZIYURS-GDLZYMKVSA-N 466.533 6.364 0 40 JKAB COc1cc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c(Cl)cc1C(=O)OCc1ccccc1 409179347 MGAQWPVWADKGFY-UHFFFAOYSA-N 490.726 5.813 0 40 JKAB O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1cccc(OCc2cccc3ccccc23)c1 409179618 QSOMQYFDARBHNW-PCLIKHOPSA-N 484.349 6.526 0 40 JKAB Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OC(c3ccccc3)c3ccccc3)cc1)C2=O 409179628 QTWGZGJUXKVNJU-UHFFFAOYSA-N 498.538 6.290 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O)c1ccccc1 409227171 SXENSKNKXSVHFI-WPWMEQJKSA-N 479.557 6.338 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)cc1 409320897 DFCXBRXUOKSZRS-PTGBLXJZSA-N 469.006 5.550 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1CC 409360812 OQPAGIOHGUMYFV-UHFFFAOYSA-N 495.432 5.622 0 40 JKAB CCOc1ccccc1CC[C@@H]1O[C@@H]2c3cccc([C@@H](C)CC)c3OC(C)(C)[C@H]2C[C@@H]1C(=O)O 585265606 LKWIKYQKPJXRRG-RLEQHHCQSA-N 466.618 6.550 0 40 JKAB O=C(c1cccc(Br)c1)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643589174 PINUPWKRPHSACX-UHFFFAOYSA-N 483.450 6.189 0 40 JKAB Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 836712 ZHYZSUAACMKGHI-HNNXBMFYSA-N 495.657 5.170 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)Nc2ccc(Cl)cc2)c1C 871578 UGKJKAOBUIGHLM-UHFFFAOYSA-N 472.950 5.075 0 40 JKAB O=C(Nc1ccccn1)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OCc2ccccc2)cc1 956711 NHXOWCMDNNILDM-MHZLTWQESA-N 492.604 5.229 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2ccccc2C)cc1 1102726 KJSPYQSUEJFTGE-UHFFFAOYSA-N 473.602 5.236 0 40 JKAB Cc1sc2c(c1C)C(c1ccccc1Cl)=NCC(=O)N2CC(=O)c1cccc(Cl)c1 1329324 YSKQFUCLPSBPLV-UHFFFAOYSA-N 457.382 5.739 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccc(C)cc2)c1 1329406 NNTDFSSUYHNWNI-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB COc1cccc(CNS(=O)(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c1 1398436 ZYQRMFOIUWXGLG-OUKQBFOZSA-N 473.978 5.027 0 40 JKAB CN(C(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)N(C)c1ccccc1)c1ccccc1 1714109 HKNKWBFRHSEOPL-AGTZKDDFSA-N 472.588 5.836 0 40 JKAB C[C@H](Sc1ncnc2sc3c(c12)CC[C@@H](C)C3)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 1789785 LFWOXIXFYCMEEO-MNOVXSKESA-N 485.984 6.608 0 40 JKAB NC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)sc2c1CCCCCC2 2084657 ADIFZTPJAQNNFW-UHFFFAOYSA-N 490.028 6.627 0 40 JKAB Cc1c(CC(=O)NCC2CCC(C(=O)O)CC2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2103636 CVJHNVSDGABJKP-UHFFFAOYSA-N 473.525 5.064 0 40 JKAB biogenic COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc(Cl)cc3)sc2c1 2325291 HXYVCQFVFDRUCV-NRFANRHFSA-N 474.925 5.815 0 40 JKAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2CCC[C@@H](C(=O)OCC)C2)sc(C)c1C 2331148 QMBNFVYTCDRAOA-QGZVFWFLSA-N 482.606 5.008 0 40 JKAB Cc1ccc(-c2cn3c(C(=O)Nc4ccccc4)c(-c4ccc(C(C)C)cc4)c4c3n2CCCC4)cc1 2351343 GGDNBBDYZDDKRM-UHFFFAOYSA-N 487.647 8.095 0 40 JKAB COC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1 2410873 WHIMHWUGOSSCDA-UHFFFAOYSA-N 490.411 5.671 0 40 JKAB biogenic CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1cccc(C)c1 2445994 ZKVNXOWFMWEYKH-UHFFFAOYSA-N 454.905 5.676 0 40 JKAB COc1ccc(-c2nnc3c4cc5c(cc4n(Cc4cccc(F)c4)cc2-3)OCCO5)cc1OC 2691927 XLDFOUZLSCKJEX-UHFFFAOYSA-N 471.488 5.179 0 40 JKAB COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 2704289 INVFGWRQNLCGCB-QFIPXVFZSA-N 482.319 5.559 0 40 JKAB Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)c1 2722297 CWSNFRVSOPJMRO-UHFFFAOYSA-N 466.990 5.372 0 40 JKAB Cc1cc2n(n1)[C@H](C(F)F)C[C@H](C)N2C(=O)c1sc2cccc(OC(F)F)c2c1Cl 2791725 FHPXDCMYHSUZMW-UWVGGRQHSA-N 461.868 5.906 0 40 JKAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Nc3ccc(Cl)c(Cl)c3)c2)cc1 3241667 JAXMLBVYIOHFRN-UHFFFAOYSA-N 493.412 5.778 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)N2CCCC[C@@H]2C)nnc1-c1ccc(C(C)(C)C)cc1 3263224 AJXIYWIHEBJUKL-FQEVSTJZSA-N 462.663 6.033 0 40 JKAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccncc1 3272419 KGVRUPXXTWKZBE-UHFFFAOYSA-N 498.381 5.270 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl 3274668 YNTYYYZJIDLJJK-UHFFFAOYSA-N 490.894 5.184 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2-c2ccccc2)cc1OC 3287564 FBPYUOSOLMZWNO-UHFFFAOYSA-N 488.565 5.424 0 40 JKAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccccc2C(F)(F)F)N(C)C(=S)N1C 3370200 BRPUCHLWVFOHAT-GOSISDBHSA-N 498.368 5.584 0 40 JKAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1cccc(-n2cccc2)c1 4124743 KSNJJRPEURIFGY-HHHXNRCGSA-N 491.374 5.792 0 40 JKAB C(=C\[C@H](Sc1ccccc1)c1ccccc1)\NNC1=NN=C(c2ccccc2)[C@H](c2ccccc2)N1 5808967 HDKXFUMPAGMDHU-VBIWZGMBSA-N 489.648 6.233 0 40 JKAB CC[C@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)cc1 6110711 JPGPAIYTIOXUPS-KRWDZBQOSA-N 462.575 5.696 0 40 JKAB O=C(CCc1ccccc1)Nc1cc(NC(=O)CCc2ccccc2)cc(C(=O)NC2CCCCC2)c1 8452541 MAKDNPUZHUTGEQ-UHFFFAOYSA-N 497.639 5.892 0 40 JKAB CCCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 8590461 ZSWQAFFTTQLJQT-AREMUKBSSA-N 492.616 5.176 0 40 JKAB CN(Cc1cccs1)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2 8620832 POJZQQRITOFCLA-SAPNQHFASA-N 458.539 5.192 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2OC32CCN(Cc3ccccc3)CC2)cc1 8717741 FVDXDMJXMIFHSJ-SANMLTNESA-N 469.585 5.240 0 40 JKAB CCOc1cccc2c1O[C@@H](c1cc(OC)c(OC)c(OC)c1)N1N=C(c3ccc(C)o3)C[C@H]21 8801811 URSARZODZYMFIL-BCHFMIIMSA-N 464.518 5.255 0 40 JKAB CC(C)(C)c1ccc(-c2nn(CN3CC[C@@H](c4ccccc4)C3)c(=S)n2-c2ccccc2)cc1 8815706 KVIXHHOJDBTBOJ-XMMPIXPASA-N 468.670 6.815 0 40 JKAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1 8831915 UIBBZTHBBACPMA-UHFFFAOYSA-N 461.732 7.024 0 40 JKAB COc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)cc3)nc2c1 8835295 JXOFLZNSKUVLBF-UHFFFAOYSA-N 475.570 5.665 0 40 JKAB CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc5c6c(oc5c5ccccc45)CCCC6=O)ccc1c23 8870452 GKEMRVJJPIUYDT-UHFFFAOYSA-N 496.544 5.649 0 40 JKAB CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccc(C)cc2C)CC1=O 8871327 ZHZMQALNYJCZKK-HSZRJFAPSA-N 483.612 6.041 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3)nc2c1 8899463 PXKKMRZNISLOMY-OAQYLSRUSA-N 482.624 8.074 0 40 JKAB O=C(COc1ccc2ccccc2c1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 8901869 XFMHLRAAXIUDHW-UHFFFAOYSA-N 499.998 5.473 0 40 JKAB Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)c(Cl)c1 8921554 PVMUBBREOOPRQY-VWLOTQADSA-N 478.423 6.529 0 40 JKAB CCOc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)N1CCCCC1 8941638 WZPIWLWBRDDFFS-XMHGGMMESA-N 480.586 5.102 0 40 JKAB CCOc1ccccc1N1COc2ccc3c(=O)c(-c4ccc(OC)c(OC)c4)coc3c2C1 8993396 GRUFQHVAYSOVTB-UHFFFAOYSA-N 459.498 5.232 0 40 JKAB biogenic Cc1c(CCC(=O)N2CCC(c3nc4ccccc4s3)CC2)c(=O)oc2c(C)c(O)ccc12 9134590 HSQWQLHQSVPNRV-UHFFFAOYSA-N 462.571 5.064 0 40 JKAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccccc3OC)no2)cc1 9185034 UROOXCJBKJIGCO-UHFFFAOYSA-N 485.569 5.218 0 40 JKAB CCOc1ccccc1-n1c(SCC(=O)N(C2=CCCCC2)C2CC2)nnc1-c1cccnc1 9224221 FYGKZHRKBQPCCV-UHFFFAOYSA-N 475.618 5.269 0 40 JKAB COc1ccccc1OCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1OC 9280197 SCLYIVFMWVODLA-INIZCTEOSA-N 492.597 5.251 0 40 JKAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(OCCC(C)C)c1)N(c1cccc(C)n1)C3=O 9281313 XHPMEARAPQWCPG-AREMUKBSSA-N 468.553 5.980 0 40 JKAB COc1ccc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2cccc3ccccc23)cc1OC 9327745 HBXDHSODGZKHQC-UHFFFAOYSA-N 485.923 6.536 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1ccc(OC(F)F)cc1 9403303 YDDBAPTUPGRENZ-UHFFFAOYSA-N 476.524 5.922 0 40 JKAB Oc1ccc(-n2c(-c3ccc(Cl)cc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)cc1 9418936 QBKXBSPBRUQJJV-UHFFFAOYSA-N 461.952 7.485 0 40 JKAB COc1ccc(-c2csc(NC(=O)CSc3nnc(Nc4ccccc4)s3)n2)cc1 9441136 UNPMRJQMMTVMFR-UHFFFAOYSA-N 455.590 5.145 0 40 JKAB CCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(OC)c(OC)c1 9471656 OTZYLBSOGFFRID-ZOYWYXQUSA-N 454.507 5.521 0 40 JKAB CC(C)(C)C(=O)NCc1ccc(-c2csc(-c3ccc(NC(=O)c4ccco4)cc3)n2)s1 9531760 VUVQDZHUCIAJQD-UHFFFAOYSA-N 465.600 6.046 0 40 JKAB CC1(C)Cc2cccc(OCc3ccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)c2O1 9659766 DVDCGYOEMOEKAQ-UHFFFAOYSA-N 465.549 7.024 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1 9669786 XHQVDDKXXWGARS-UHFFFAOYSA-N 485.965 5.025 0 40 JKAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1 9752586 WJSDFAOBPQKGPJ-UHFFFAOYSA-N 491.569 5.165 0 40 JKAB CCN1CCC(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2C(C)C)CC1 9968451 OSUVLWMYTZNWEN-UHFFFAOYSA-N 498.096 5.404 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC(c3ccccc3)c3ccccc3)c2)cc1 10314292 XDULYARHJLOLHZ-UHFFFAOYSA-N 456.567 5.315 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 10338025 MUXYAXCECOMOSW-UHFFFAOYSA-N 483.804 5.865 0 40 JKAB COc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)NCc4ccccc4)sc3n2)cc1 12250530 SHUDOFZANKYQJH-UHFFFAOYSA-N 455.539 5.744 0 40 JKAB COC(=O)c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1 12311679 CEMJGRMNHYVSDG-WIYYLYMNSA-N 469.360 5.540 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2C(C)C)cc1 12532768 GIVBDRWWJBRIMX-UHFFFAOYSA-N 472.614 5.475 0 40 JKAB Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@]32C(=O)Nc3ccc(C)cc32)cc1 12578000 SULOUIVMMXHEDB-DHLKQENFSA-N 474.358 5.415 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1CCN(C(=O)c1ccc(F)cc1)c1cccc2ccccc12 12580876 LLUDQYJYJHRDQC-UHFFFAOYSA-N 488.518 6.075 0 40 JKAB Cc1ccn2c(NC(=O)COc3ccc(Br)cc3)c(-c3ccc(F)cc3)nc2c1 12598652 GINVAAFNOQLWNL-UHFFFAOYSA-N 454.299 5.229 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 12629867 QBBQHUFPFIABKQ-HSZRJFAPSA-N 479.650 5.081 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](c5ccccc5)[C@H](C(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1 12656000 JWFNKWCLKCAFGV-PFEGYBCCSA-N 496.691 7.774 0 40 JKAB biogenic CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)Nc1ccc(C(=O)O)cc1 12659473 CCUUSOQXZDZSLW-HUHVCOMUSA-N 457.611 5.757 0 40 JKAB biogenic COc1ccc(NC(=O)CSc2ccccc2C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1OC 12749821 VJVDPJXNEVPNKL-MOPGFXCFSA-N 468.619 5.087 0 40 JKAB C[C@H](OC(=O)c1ccc2c(c1)OCCCO2)c1nc2cc(Cl)ccc2n1Cc1ccccc1 13016789 KSJPKUYPUPOSRL-KRWDZBQOSA-N 462.933 5.817 0 40 JKAB CC[C@@H](C)c1ccc(N2C(=S)N[C@@H](c3cccc(OC)c3OC)C(C(=O)N(CC)CC)=C2C)cc1 13040991 CZAUPNRAXKVTJQ-CJAUYULYSA-N 495.689 5.796 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cc(-c2cccs2)nn1-c1ccccc1 13096003 LKVFKCLREJFUNN-UHFFFAOYSA-N 480.475 5.453 0 40 JKAB CSc1ccc(/C=C/C(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)cc1 13129346 MNRDFBLPBRXAJO-BGVYSJOJSA-N 477.582 5.106 0 40 JKAB CCOc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccc(OC)c2)c1 13497980 MXMBONPIORQNTA-MHZLTWQESA-N 492.641 5.531 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4cccc(OC)c4)c23)CO1 13571848 RQCMTSKHDRULNW-JOCHJYFZSA-N 475.661 5.394 0 40 JKAB CC[C@@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584496 SZGVFMIHRQBGHR-CYBMUJFWSA-N 481.437 5.017 0 40 JKAB Cc1ccc(NC(=N)Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)cc1Cl 13634079 VTVVCKJJLINZOQ-UHFFFAOYSA-N 456.984 5.092 0 40 JKAB Cc1nn2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)nnc2c1-c1ccc(Br)cc1 13635808 XRNXSQOFHQGNME-UHFFFAOYSA-N 490.283 5.442 0 40 JKAB Cc1ccc(CCCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 13648862 RYIYRSLVANKNKZ-UHFFFAOYSA-N 485.049 5.210 0 40 JKAB COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1OC 13758214 JPEHTRNFVOGXMW-YIXXDRMTSA-N 462.977 6.723 0 40 JKAB Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 13768293 IGYJUWUTOCSWLQ-FSSWDIPSSA-N 453.325 5.353 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccsc3)c(-c3ccsc3)n2)c(C)n1Cc1ccco1 13990264 FUWMUZLOHUAAAW-UHFFFAOYSA-N 492.651 6.363 0 40 JKAB O=C(NCc1ccccc1)c1ccccc1OCc1nnc(-c2ccc(Br)s2)o1 14118665 VYOUIWCKYMKOQG-UHFFFAOYSA-N 470.348 5.070 0 40 JKAB Cc1ccc(SCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 14153883 LDOKZSWVPQLTRP-UHFFFAOYSA-N 489.062 5.588 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cccc(Cl)c2Cl)cc1 14154394 MLUYLBNJBMUOAK-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB Cc1cc(-c2cc(C(=O)N3CCC([C@H](O)c4ccccc4)CC3)c3cnn(C(C)C)c3n2)c(C)s1 14180630 OOLJSTWCURVZFW-AREMUKBSSA-N 488.657 5.943 0 40 JKAB COc1c(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc2ccccc2c1Br 14273349 NHJYXXLKFCKTHR-LLVKDONJSA-N 473.392 5.148 0 40 JKAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(Cl)cc4)cc3n2)c(C)c1 14278561 YNRPOODKEQQYLV-NTEUORMPSA-N 474.008 6.189 0 40 JKAB CCCCc1ccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 14396420 CGJBGRQUCIOHER-UHFFFAOYSA-N 457.423 5.521 0 40 JKAB O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 14604099 DRJCVXLHZANVBZ-UHFFFAOYSA-N 463.584 5.000 0 40 JKAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)OCC(=O)Nc1c(C(C)C)cccc1C(C)C 14710855 AYQPEDOCYJXFBG-UHFFFAOYSA-N 468.575 5.944 0 40 JKAB CCCN(CC(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1)Cc1nnc(-c2cccs2)o1 14713035 PBKZZTIZOWSCCG-UHFFFAOYSA-N 478.603 5.254 0 40 JKAB O=C1C[C@H](c2cccc(OCc3ccc(Cl)cc3)c2)c2sc(Nc3ccccc3)nc2N1 15110065 KNKZJUDYZSBFTR-OAQYLSRUSA-N 461.974 6.593 0 40 JKAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(Cl)c3)nc3ccccc3c2=O)cc1OC 15275142 QODFUIJVKUBAPV-OAHLLOKOSA-N 495.988 5.176 0 40 JKAB O=C(OCc1cnc(-c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 16044142 NMHMCQNJKRLULP-UHFFFAOYSA-N 490.606 5.309 0 40 JKAB O=C1N[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)/C(=C/c2cccc(Cl)c2Cl)S1 16754505 MBNQKABRHQJJIY-NMVVOVCYSA-N 494.403 6.688 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C)cc(NS(=O)(=O)c3ccccc3)cc12 16807671 ZGEPFOUDABGSHB-UHFFFAOYSA-N 462.571 5.533 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2cccc(Cl)c2C)nn1 16837404 OMUWRNUXOIZXJR-UHFFFAOYSA-N 485.009 6.407 0 40 JKAB COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F 17086288 SNSGRQHWQBLBPI-SANMLTNESA-N 499.546 5.241 0 40 JKAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2OCc2ccc(C)cc2)n2ncnc2N1 17086295 VUEVCUMMANPPTO-AREMUKBSSA-N 465.557 5.402 0 40 JKAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2F)c1 17249626 SHRQHCCBLLQTLV-UHFFFAOYSA-N 487.354 5.384 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(C)c3C)cc2)cc1Cl 20037602 MISFRCNNLQWDGO-GOSISDBHSA-N 472.994 5.472 0 40 JKAB Cc1cc(OCC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)ccc1Br 20049082 UVOZWOLVUBBQSE-UHFFFAOYSA-N 480.402 6.304 0 40 JKAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c1 20528543 JHOWKZYNGWXQNL-MHWRWJLKSA-N 497.639 5.498 0 40 JKAB Cc1ccc(-c2cc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)no2)cc1C 21524251 BYYDNYXLYHCENU-HSZRJFAPSA-N 480.630 5.085 0 40 JKAB Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(C)C)C(=O)N23)c(Cl)c1 21643905 GXFMZBNKPNZGIZ-IBGZPJMESA-N 454.983 5.025 0 40 JKAB CCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(Cl)cc1 22073647 STJIFTLJDLGFMR-KVLZVTGASA-N 488.499 7.666 0 40 JKAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cc(Cl)ccc1OCc1ccc(F)cc1 22111090 YENDIJBEYAYWNI-UHFFFAOYSA-N 470.957 5.731 0 40 JKAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 22232150 MZAZWSGJPFDCFG-UHFFFAOYSA-N 493.412 5.286 0 40 JKAB Cc1ccc(N2CCC[C@@H](C(=O)N(Cc3nc(-c4cccc(C)c4)no3)C3CCCCC3)C2)cc1 22255714 FSVJOKMETFDFCG-XMMPIXPASA-N 472.633 5.931 0 40 JKAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 22532028 ANEMBQSJUQWWJQ-HSZRJFAPSA-N 472.994 5.554 0 40 JKAB O=C(Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1cc(Br)ccc1Cl 22537709 SSNZRBPFBLMNAW-UHFFFAOYSA-N 455.695 5.155 0 40 JKAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2Cl)cc1 22571624 YZLPQNHSEVQTFP-QGZVFWFLSA-N 462.977 7.296 0 40 JKAB COc1ccc(-c2nn(-c3nc(-c4ccccc4)c(C)s3)c(-c3ccc(OC)cc3)c2Cl)cc1 22746008 YEJOIMFKOKFFNU-UHFFFAOYSA-N 488.012 7.309 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc3ccccc3c2)sc2c1CCN(Cc1ccccc1)C2 23153716 SUVCSSSIZBCUKJ-UHFFFAOYSA-N 470.594 5.889 0 40 JKAB Cc1ccccc1NC(=S)N[C@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23182402 FWTFCZVDZKIDBR-NTKDMRAZSA-N 468.667 5.434 0 40 JKAB Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3cccc(Cn4ccnc4)c3)[C@H]2c2cccs2)cc1 25178717 XXCYYCFOKYREBU-RDGATRHJSA-N 456.571 5.034 0 40 JKAB CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 26920355 CEMSFMQVNAQHFL-UWHLTILDSA-N 469.368 5.124 0 40 JKAB Clc1ccccc1-c1nnc2sc(/C=C/c3cn(-c4ccccc4)nc3-c3ccccc3)nn12 27017367 QOKXNEVFIDSQGC-FOCLMDBBSA-N 480.984 6.529 0 40 JKAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(C)cc3C)CC2=O)c1 27792649 RDFSMBQQHJRTQS-NRFANRHFSA-N 455.558 5.261 0 40 JKAB O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1)c1cc(=O)c2cc(Br)ccc2o1 28288655 FKOXWVFLNSVVRI-IBGZPJMESA-N 489.797 5.166 0 40 JKAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CNc3ccc(C)cc3)cc12 28296714 SATWVDVJJRVAPF-XMMPIXPASA-N 472.585 5.584 0 40 JKAB CC[C@H](c1ccc(OCCN(CC)CC)cc1)[C@@H](CC)c1ccc(OCCN(CC)CC)cc1 31291809 UBDWKOZBPSKHMO-RNPORBBMSA-N 468.726 6.815 0 40 JKAB in-vitro Cc1cc(NC(=S)NC(=O)c2cc3ccccc3o2)ccc1NC(=O)c1cc2ccccc2o1 32114552 VRLANDGKWHMITH-UHFFFAOYSA-N 469.522 5.867 0 40 JKAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cc(Br)c(O)c(Br)c1 32116402 FAKVMAMAMGACDF-DUXPYHPUSA-N 465.956 5.876 0 40 JKAB Cc1c(-c2ccccc2)oc2c(C(=O)N(C)[C@H](C)c3ccc(S(C)(=O)=O)cc3)cccc2c1=O 32754214 YBCZENUDGLSQII-GOSISDBHSA-N 475.566 5.005 0 40 JKAB COc1cc(OC)c2[nH]c(C(=O)N(C)Cc3ccc(OCc4ccccc4)c(OC)c3)cc2c1 32909607 JYPWVZRRTXKROA-UHFFFAOYSA-N 460.530 5.045 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1sc2cc(Cl)ccc2c1Cl 33459157 ONNDTYPEKCGQNC-UHFFFAOYSA-N 498.416 7.143 0 40 JKAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc1)=NCC2 33718419 ZORICEJAXMNMQG-UHFFFAOYSA-N 484.383 6.243 0 40 JKAB O=C(O)CCC(=O)N1N=C2/C(=C\c3ccccc3Cl)CCC[C@H]2[C@H]1c1ccccc1Cl 33742221 ALXMPPFYNAVIHA-OLGBWWKPSA-N 457.357 5.981 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccccc4C(C)C)c3C)C(O)=NC2=S)cc1 34689564 ZFHTZXYAODPWNP-LFVJCYFKSA-N 471.626 6.452 0 40 JKAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccc(Br)cc1 34771686 NDBFYDFWXCZWEB-UHFFFAOYSA-N 452.805 5.220 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 35166805 NKIUSSKKWIKCOD-OAQYLSRUSA-N 475.397 6.340 0 40 JKAB S=C(c1ccccc1OCc1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1 35329836 YKODHKYQPDGYSV-UHFFFAOYSA-N 481.459 5.521 0 40 JKAB Cc1ccccc1C(=O)N[C@H](C(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)C(C)C 36697815 XQYLQVKQGJFLKX-SQHAQQRYSA-N 453.586 5.179 0 40 JKAB CCc1cccc(C)c1NC(=O)[C@H](Sc1ccc(NC(=O)/C=C(/C)C(=O)O)cc1)c1ccccc1 37019048 RMPVZHCILIJPKV-DPSOFRBRSA-N 488.609 5.999 0 40 JKAB Cc1ccc([C@H](NC(=O)COc2ccc3ccccc3c2Br)c2ccccc2)cc1 44884451 BKJYZUILWDDGLW-AREMUKBSSA-N 460.371 6.195 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 44885721 SSCOUBLAFINBKH-VWLOTQADSA-N 466.603 5.322 0 40 JKAB CCN(c1ccc2sc(C(=O)Nc3ccccc3C)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073655 PWGYVUYLMQPLHX-UHFFFAOYSA-N 480.611 5.686 0 40 JKAB CCOc1ccc(-c2csc3c(=O)n(Cc4ccc(Br)cc4)cnc23)cc1OCC 49002888 OJNYETGEPQCBLU-UHFFFAOYSA-N 485.403 5.733 0 40 JKAB CCc1ccc2oc(-c3ccc(C)c(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)c3)nc2c1 57313393 CFVYUOHPJWMTED-UHFFFAOYSA-N 470.613 7.459 0 40 JKAB Cc1cc(C(=O)CSC2=N[C@H]3SC=C(c4ccccc4)[C@@H]3C(=O)N2C)c(C)n1-c1nccs1 70503714 WJXWWJWPPAIRFR-SFTDATJTSA-N 494.667 5.025 0 40 JKAB C[C@H]1[C@@H](N2CCOCC2)Oc2cc3c(cc2[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCO3 73417808 SICREJOSBMSSEJ-KPBNCHHWSA-N 481.633 5.535 0 40 JKAB O=S(=O)(Nc1cccc(-c2nnc3n2CCCCC3)c1)/C(Cl)=C(\Cl)c1ccccc1 84515047 KASWIPFCFODDDD-VXPUYCOJSA-N 463.390 5.217 0 40 JKAB O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccccc1 101005245 JWVSQLRRWBJTEA-OAQYLSRUSA-N 462.340 5.893 0 40 JKAB Cc1[nH]c2ccccc2c1[C@@H]1[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2ON1c1ccccc1 101144582 XIHVMRAZUQUDDW-SDHSZQHLSA-N 471.944 5.489 0 40 JKAB COc1ccc(C(=O)N2C(=S)N(c3ccc(C)cc3)[C@@]3(C)C[C@H]2c2cccc(OC)c2O3)cc1 101354404 AFMLAGZEVJEBAR-WXVAWEFUSA-N 474.582 5.500 0 40 JKAB CC(C)(C)c1ccc([C@H]2CC3=Nc4ccccc4N(C=O)[C@H](c4cccs4)C3=C(O)C2)cc1 101397890 ARRPKFNIJJIOLD-UZTOHYMASA-N 456.611 7.226 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=C(C)C[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 103620423 OGEFDNIZNJRWMH-AUBPAKAUSA-N 470.694 6.675 0 40 JKAB in-vitro Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)N[C@H](C)c5ccc(F)cc5)C4)nc23)cc1 106002015 YOTSNBJZKCNDCP-XLIONFOSSA-N 490.604 5.193 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC([C@@H]6C[C@H](C)CN6C(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 118918077 SUEGNJCEKLWPFO-MLWKCGHDSA-N 495.704 6.037 0 40 JKAB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4F)C3=O)o2)ccc1Cl 214349300 PCTMYGUUZSYASP-RGVLZGJSSA-N 471.893 5.762 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222581338 LRFUWJZFZDXBAN-NDEPHWFRSA-N 491.075 5.993 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222943516 LOXKCTLLOLQUQY-QFIPXVFZSA-N 481.489 5.601 0 40 JKAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1Cl 223088144 CKWAJJBNLXSYIH-DHIUTWEWSA-N 455.002 5.970 0 40 JKAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2 223112516 DVUVJWIFUHOFEW-VWLOTQADSA-N 454.636 5.011 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1Cc1ccco1 223360670 FWWLVPMAVPRRRC-FGZHOGPDSA-N 468.003 6.245 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 223377824 VDFNJKOKYVRZEL-KRWDZBQOSA-N 467.462 5.728 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 223542371 DAGGOKSAISQJDX-LVXARBLLSA-N 463.021 5.437 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 223584487 NTJIINMFSGZHJA-FQEVSTJZSA-N 469.840 5.911 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCSc1ccc(Cl)cc1 223743487 OSAQYGATVLJMGH-XMMPIXPASA-N 475.098 6.244 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 223762195 RIQNRAUCZCAONM-FNZWTVRRSA-N 481.011 5.576 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 223978656 UUCZWDHKDLWPNE-HHHXNRCGSA-N 474.670 5.395 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1cccc2ccccc12 224106904 IKRNHWMEASUROI-WJOKGBTCSA-N 492.663 6.247 0 40 JKAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1cc(C)cc(C)c1 224197690 HPKMTAAVTOUGBA-UHFFFAOYSA-N 464.993 5.507 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 224238171 RQPHMYVGCMZZSF-XMMPIXPASA-N 456.627 5.234 0 40 JKAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)c1 224312069 QLLSUFWJLYXYEQ-IZZNHLLZSA-N 454.599 5.675 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)c1 224320813 LAFWKURASXYCDB-WUFINQPMSA-N 466.654 6.592 0 40 JKAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1COc1cccc(Cl)c1 224494592 ZNEGABIJIDICDM-UHFFFAOYSA-N 476.356 6.241 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)c1 224544360 HHGTUIXZSDZHGS-DNQXCXABSA-N 459.596 6.012 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1Cl 224707677 OGJCEMMEPRBJMR-MRXNPFEDSA-N 497.886 5.278 0 40 JKAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccc(OC)c(C)c1 224743144 YYLUBTUGHODYJD-XMMPIXPASA-N 480.630 5.611 0 40 JKAB Cc1ccc(CN(C(=O)CSCc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)cc1 224756129 NJLGOJSXRGACRJ-HXUWFJFHSA-N 456.627 5.234 0 40 JKAB COc1ccc(C(=O)Nc2c(C)cccc2C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224789194 SBJLZQVUTSDQQA-UHFFFAOYSA-N 472.994 5.038 0 40 JKAB Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224835699 TUGOKIHFNPPUBH-SANMLTNESA-N 463.021 5.356 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 225056800 BKXWBWHCGBAWNP-AREMUKBSSA-N 450.623 5.410 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)cc(C)c1C 225254793 HJUGIFOIOSOROG-FQEVSTJZSA-N 489.454 5.087 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 225298616 ZDEOGTMYDYBBCO-JOCHJYFZSA-N 465.421 5.323 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225342151 JERRYGNIZAMZCH-IRXDYDNUSA-N 493.431 5.029 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(C(C)(C)C)cc1 225511097 BKGRNSSNFXMDLL-NVQXNPDNSA-N 450.667 5.947 0 40 JKAB O=C(Nc1ccc(OCCCN2CCCCC2)cc1)C1(c2ccc(Cl)cc2)CCCCC1 225551217 YHMBWSSSZDFANG-UHFFFAOYSA-N 455.042 6.435 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)cc1 225724972 GCGCMFBWXJGNKC-LJQANCHMSA-N 473.455 5.134 0 40 JKAB C[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)n2)C1 225981848 PSYOLJOFVWZYPS-IRXDYDNUSA-N 492.520 6.064 0 40 JKAB O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1c2ccccc2Sc2ccc(Cl)cc21 226363237 VPMAJHCUAYMMOB-UHFFFAOYSA-N 472.780 8.350 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)[C@H]1COC(C)(C)O1 252429278 RFBPCRPOQNGDCR-HJXFITINSA-N 488.646 6.604 0 40 JKAB CC1CCN(CCCNC(=O)C2(Cc3cccc(-c4cccc(F)c4)c3)CCOCC2)CC1 257270386 MUANHBGGBPBEMQ-UHFFFAOYSA-N 452.614 5.070 0 40 JKAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC2(CC1)CO[C@H](Cc1ccccc1Cl)C2 257303428 SHFRZSBMNAJXTP-JOCHJYFZSA-N 463.965 5.176 0 40 JKAB O=C(N1CCC[C@@H](c2cccc(-c3ccccc3F)n2)C1)C1(Cc2ccccc2)CCOCC1 257323133 WIWQMJGBIBENIR-HSZRJFAPSA-N 458.577 5.633 0 40 JKAB CC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCCCc3ccc(F)cc3)n2)CC1 260707695 AYHTVBNTEHQDHU-HXUWFJFHSA-N 484.689 5.150 0 40 JKAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1 408531166 MKBNLVZQWONLSO-UHFFFAOYSA-N 486.204 5.006 0 40 JKAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408550576 DMBWOGTZXMRSBF-UHFFFAOYSA-N 499.803 5.774 0 40 JKAB CCOc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1NC(=O)c1ccc(Cl)cc1 408557013 KIMNIABLNYYQBT-UHFFFAOYSA-N 479.385 5.123 0 40 JKAB CCCc1s/c(=N\C(=O)c2cccc(Br)c2)n(CC)c1-c1ccc(Cl)cc1 408560111 BZQHEIJLJIYWRQ-FLFQWRMESA-N 463.828 6.346 0 40 JKAB CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccccc2CC)cc1 408577742 JFSDLIXHDHXLIG-UHFFFAOYSA-N 488.975 5.381 0 40 JKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408616879 AKWZUZNCOSQYNB-UHFFFAOYSA-N 478.162 7.041 0 40 JKAB Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1C 408669114 MTUBHXUFPLHLBJ-UHFFFAOYSA-N 489.369 6.077 0 40 JKAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Oc4ccccc4C)cc3)C(=O)[C@H]2C1 408686379 SHWFTYWDSDVQFQ-UPVQGACJSA-N 466.537 5.885 0 40 JKAB COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc2ccccc2c1 408808308 FPZAOLSCJJVVLA-NDENLUEZSA-N 484.371 5.856 0 40 JKAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)S1 408810492 KTTOWBSOUOMXBT-UHFFFAOYSA-N 474.345 6.023 0 40 JKAB CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 409002093 MCNQNNFXGQVPKN-RXFWQSSRSA-N 465.590 5.801 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)Cc2ccccc2)c(C)c1 409075222 XOLLKOZVIDLAPV-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB CCCc1sc2nc(SCC(=O)c3ccccc3)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409115635 KGDLTQBMJIHQOE-UHFFFAOYSA-N 478.639 6.082 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1cccc(F)c1 409116668 LVQCGSABPVBMQL-UHFFFAOYSA-N 477.963 7.861 0 40 JKAB COc1cccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c1 409129721 SEYTXPPBDNOTTF-UHFFFAOYSA-N 472.566 5.196 0 40 JKAB Cc1cccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)c1C 409132681 JSDBSFQYODFGSC-UHFFFAOYSA-N 496.938 5.810 0 40 JKAB O=C1S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C(=O)N1CC1CCCCC1 409145678 RLADTROOYHJWAR-CIAFOILYSA-N 494.415 7.328 0 40 JKAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C2=O)cc1 409157268 UUIJHZSWXJLGQN-UCQKPKSFSA-N 492.528 5.088 0 40 JKAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O)Nc1cccc(Cl)c1 409158833 LWECLOKQLDNQSU-UUYOSTAYSA-N 496.947 5.733 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccco3)c3ccccc3)cc2)cc1 409184720 ZPILHCKITWOGEB-LGUFXXKBSA-N 488.565 5.658 0 40 JKAB COc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)ccc1OCc1ccc(Cl)cc1Cl 409194614 PSPMDFSEJBAAIH-LSCVHKIXSA-N 466.346 5.225 0 40 JKAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1cc2cc(Cl)ccc2o1 409330284 KOKPQCOZTYNPHX-UHFFFAOYSA-N 456.955 5.412 0 40 JKAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409353750 QUIJCDUVTOCFDV-NRFANRHFSA-N 486.041 5.118 0 40 JKAB C[C@@]1(Cc2ccc(Cl)cc2)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1 585267625 QTJLZMMOHSNDIO-MHZLTWQESA-N 498.406 6.047 0 40 JKAB OC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCCN3CCCCC3)c2)CC1 585280953 UMROLLRCLKWVBU-UHFFFAOYSA-N 473.057 5.001 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CCCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)cn1 643557942 AUVKMWBGZAAJRF-UHFFFAOYSA-N 470.013 5.039 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(Cc2cccc(F)c2F)Cc2cc(C(=O)O)ccc21 643583167 SWSNQVDEEACARI-UHFFFAOYSA-N 458.549 5.618 0 40 JKAB CC(C)Oc1cccc(CN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccc(C(C)C)cc3)CC2)c1 2037854221 BADKQXGEUORBJO-NPAAKHOSSA-N 496.648 5.042 0 40 JKAB CCc1ccc(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)cc1 845192 KSTJQVZIYBTSLF-UHFFFAOYSA-N 489.295 5.992 0 40 JKAB CCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)c3ccc(OC)c(OC)c3)nc2s1 861834 QENAZFNVXQURLM-UHFFFAOYSA-N 466.584 5.002 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3)n2Cc2ccccc2)cc1 898606 KLIPRPNKYNYIKZ-UHFFFAOYSA-N 458.587 5.253 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3C)n2)cc1OC 919957 PMXDGCAQOVLPNO-UHFFFAOYSA-N 463.481 5.219 0 40 JKAB COc1ccc2cc(CN(Cc3ccccc3OC)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 1327607 BACSSVGZGZKWBV-UHFFFAOYSA-N 477.948 5.433 0 40 JKAB O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccccc1I 1453037 NLFUFMSLYHTWTC-UHFFFAOYSA-N 454.720 5.244 0 40 JKAB COc1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccc(Cl)cc4)ccc3c2=O)cc1 1772223 DZHBOAVAFFPYLU-UHFFFAOYSA-N 476.834 6.845 0 40 JKAB O=C(COc1ccccc1Cl)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 1817892 IDYKSVUUHLXLAS-UHFFFAOYSA-N 463.320 6.972 0 40 JKAB COc1ccc(-c2nc3cc(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4OC)ccc3o2)cc1 1838463 MCRQRSMJOYRNTP-BJMVGYQFSA-N 469.324 6.471 0 40 JKAB O=C(NC(=S)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(-c2ccccc2)cc1 2136882 RFJIUEWKHWBKMQ-UHFFFAOYSA-N 457.599 5.543 0 40 JKAB COc1cccc([C@H]2Nc3ccc(C)cc3[C@@H](OC(C)=O)C2(C)C)c1OCc1ccccc1Cl 2138599 WMEJQANTKQBKCE-KAYWLYCHSA-N 480.004 7.033 0 40 JKAB O=C(c1nc2ccccc2s1)c1nn(-c2cccc(Cl)c2)cc1C(=O)c1cccc2ccccc12 2191351 CJKKCKVESNSEDJ-UHFFFAOYSA-N 493.975 6.751 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccccc1F)C1=C(N2)c2ccccc2O[C@H]1c1ccccc1Cl 2250932 GQACXJFTVDWGBN-PKTZIBPZSA-N 476.964 6.352 0 40 JKAB COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2F)cc1COc1cccc(C)c1C 2275744 UJBCFULBGRMHQV-LJAQVGFWSA-N 482.555 6.801 0 40 JKAB Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1Cc1ccccc1 2401937 OLDOOHGGVGBWCM-UHFFFAOYSA-N 483.380 5.355 0 40 JKAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)cc1OC 2412175 OIEMHKIWCZUXLO-RUZDIDTESA-N 489.955 5.560 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCCC2 2420191 FGWXMOZKTDQWJB-UHFFFAOYSA-N 464.370 6.623 0 40 JKAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2Cc2ccco2)cc1 2443150 FWWVBDCELXTWQW-UHFFFAOYSA-N 482.993 5.499 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n(Cc3ccco3)c(=O)c2c1C 2445391 SEJJOMAVBYEKEH-UHFFFAOYSA-N 493.532 5.466 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2ccccc2)cc1 2447603 CUFZUKCFJUIIRD-UHFFFAOYSA-N 462.550 5.511 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3-c3ccccc3)n2-c2ccccc2)cc1 2453569 NHPQCVAUVAAKKP-UHFFFAOYSA-N 492.604 6.341 0 40 JKAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccs1 2626573 DIZZJHXXEGTXPO-LJQANCHMSA-N 473.476 5.108 0 40 JKAB CCCCc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccc(C)cc2)cc1 2646620 LAKRIDFZRWNMEY-UHFFFAOYSA-N 484.669 6.933 0 40 JKAB COC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CC[C@H](C(C)(C)C)C2 2750104 BNKFTKHLTWQKBT-INIZCTEOSA-N 475.610 6.562 0 40 JKAB aggregator Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 3229000 UODVYBXTONDWDN-UHFFFAOYSA-N 453.926 5.217 0 40 JKAB O=c1c2ccccc2nc(SCc2ccc(Cl)cc2Cl)n1Cc1ccc(Cl)cc1 3295033 WINMUMFEVULSKQ-UHFFFAOYSA-N 461.801 6.697 0 40 JKAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1ccccc1C(=O)c1ccc(C)cc1)c1ccccc1 3316538 ABRSZKXPXFFUED-GDLZYMKVSA-N 493.559 6.080 0 40 JKAB COc1cc(-c2nnc(SCCCC(=O)c3ccc(Br)cc3)o2)cc(OC)c1OC 3338362 BQTWCEIVSHRAHU-UHFFFAOYSA-N 493.379 5.280 0 40 JKAB C[C@@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccc(F)cc1 3347842 HJLZXCYWRCWJSM-MRXNPFEDSA-N 458.628 5.544 0 40 JKAB COc1ccc2c(c1)O[C@@]1(c3ccc(OC)cc3OCC(=O)O)CCCC[C@@H]1C21CCCCC1 3626608 FMMVRJFIUGGRRO-LEAFIULHSA-N 466.574 5.847 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3C)c2)c1 4089912 GBGCWNLSRNPCCO-UHFFFAOYSA-N 461.587 5.553 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1NS(=O)(=O)c1ccccc1 6147163 GRBRSUQGXLIUCN-UHFFFAOYSA-N 490.968 5.624 0 40 JKAB COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc(Cl)c1 6297398 ZXBYHAHPVFNQRM-UHFFFAOYSA-N 453.976 5.752 0 40 JKAB O=C1O[C@](c2ccccc2)(c2ccc(Cl)cc2)C[C@@H]1/C=C(/c1ccccc1)c1ccc(Cl)cc1 8652450 VDUSSYSWTYXXAX-QVTLKEINSA-N 485.410 7.932 0 40 JKAB Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)c4cccc(C)c4C)sc3nc2c1 8672992 AKVYQAPYRRIUEY-UHFFFAOYSA-N 471.626 6.080 0 40 JKAB aggregator CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(Cl)cc3)CC2=O)cc1 8752336 NAKBZFAIAYKIQV-LJQANCHMSA-N 475.976 5.688 0 40 JKAB CCc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 8756228 HTWXUITTYNXOMY-OAQYLSRUSA-N 457.549 5.727 0 40 JKAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1 8767741 LKCUSAVWUJDUKI-NTEUORMPSA-N 499.368 5.997 0 40 JKAB CCc1ccc(OCC(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1 8831833 RHDXNOHJRNKZHZ-UHFFFAOYSA-N 457.382 6.850 0 40 JKAB Cc1c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cccc1-c1nn2c(C)nnc2s1 8833149 YZBFUIGEQMUKPT-UHFFFAOYSA-N 493.017 5.403 0 40 JKAB Cc1cc(C)cc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)c1 8921258 DVHNZMHUUJBZOD-UHFFFAOYSA-N 471.354 7.280 0 40 JKAB COC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c1C 8988944 IPKWKUBRYRRUKH-UHFFFAOYSA-N 472.998 5.420 0 40 JKAB O=C(NCCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccc(Oc2ccccc2)cc1 9129562 ZIWRSARJRADGDA-UHFFFAOYSA-N 460.843 5.166 0 40 JKAB C[C@H]1C[C@@H](N(C(=O)Nc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 9186442 NDVVEFWJJDJTEP-NBGIEHNGSA-N 451.526 6.498 0 40 JKAB COc1cc(/C=C2/SC(=O)NC2=O)cc(Br)c1OCc1cccc2ccccc12 9234131 YGZDHGKQRVBOGT-YBFXNURJSA-N 470.344 5.514 0 40 JKAB COc1ccc([C@H]2C[C@@H](c3ccccc3Cl)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 9345777 COECLEWRFLNKQY-RPWUZVMVSA-N 487.991 5.658 0 40 JKAB COc1ccc(Br)c2c1-c1nc(NC(=O)C34CC5CC(CC(C5)C3)C4)sc1C2 9434949 MJNVWOMCUCUNMP-UHFFFAOYSA-N 459.409 5.640 0 40 JKAB Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)N(c2ccccc2)C(C)C)cc1 9443609 DWJVTHHDKYYEGA-UHFFFAOYSA-N 476.045 7.035 0 40 JKAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)cc1 9445216 XDABSUGQIGVXFX-UHFFFAOYSA-N 467.616 5.513 0 40 JKAB COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 9463270 XSSXLVUTFFAYIF-UHFFFAOYSA-N 466.541 5.001 0 40 JKAB Cc1ccn2c(NC(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)c(-c3cccs3)nc2c1 9468558 DHDIQGPHJBBVBY-SFHVURJKSA-N 479.005 5.516 0 40 JKAB COc1cccc(NCc2nnc(SCC(=O)N3CCC[C@H]4CCCC[C@@H]43)n2C2CCCCC2)c1 9469352 HCZYAGZOPFYOGG-YKSBVNFPSA-N 497.709 5.677 0 40 JKAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cs1 9509187 ZQCXXYIIDBANAT-UHFFFAOYSA-N 495.004 5.196 0 40 JKAB COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(SC)cc2)nc1C 9592249 QPMDFWDPDXOHLE-LJQANCHMSA-N 492.578 5.125 0 40 JKAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccs3)c(-c3cccs3)s2)cc1 9661999 RYOZJOHGVZMLKY-UHFFFAOYSA-N 475.642 5.103 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3c(Cl)cccc3Cl)nnc2-c2ccncc2)cc1 9665643 NKCCFNKIPDZLAW-UHFFFAOYSA-N 484.412 5.929 0 40 JKAB CCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccncc1 9812860 FUFFIGPDYBPUMU-UHFFFAOYSA-N 455.893 5.153 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 9866972 XZPSFZPWGXLDOI-INIZCTEOSA-N 463.632 5.125 0 40 JKAB CCOc1c(Br)cc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1OC 9872223 XGMLYUKTPJQPRQ-UHFFFAOYSA-N 491.363 5.003 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1NC(=O)c1ccccc1C 10060047 RJZVKXHPMXSFBH-UHFFFAOYSA-N 464.465 5.076 0 40 JKAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)cc2)cc1 10276369 STJCWIPCPJEODM-LJQANCHMSA-N 496.698 6.022 0 40 JKAB O=C(CSc1nnc(Nc2ccccc2F)s1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 10316252 VSUXLSCCRFNNMS-MRXNPFEDSA-N 485.591 5.545 0 40 JKAB Cn1c(=O)[nH]c(=O)c2c1nc(Sc1ccc(Cl)cc1)n2CCCSc1ccc(Cl)cc1 10328860 VMMMXJSEPJEVCX-UHFFFAOYSA-N 493.441 5.064 0 40 JKAB Cc1ccc(N(CCCC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 10335782 SWMZWUDFDAGHSJ-UHFFFAOYSA-N 452.576 5.281 0 40 JKAB Cc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4cccc(Cl)c4C)c(N)c23)cc1 12250010 IDULPPNOCKFVFN-UHFFFAOYSA-N 484.024 7.735 0 40 JKAB CCOC(=O)c1sc2c(c1C)C(c1ccc(OC)cc1)c1c(sc(C(=O)OCC)c1C)N2 12312185 JOFFVYCKASOZLW-UHFFFAOYSA-N 471.600 6.026 0 40 JKAB CNC(c1ccccc1)(c1ccccc1)c1ccccc1N(C)C(=O)CC12CC3CC(CC(C3)C1)C2 12416961 AAUCQGTXBGOKNM-UHFFFAOYSA-N 478.680 6.767 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)Nc1cccc2ccccc12 12494916 CGCZLTSSLGVULA-UHFFFAOYSA-N 465.582 5.467 0 40 JKAB COc1cc(/C=C/C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)ccc1OC(F)F 12531819 SYBRGIUUTSNCDX-QLKAYGNNSA-N 490.300 6.503 0 40 JKAB CC[C@H](C)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(SC(F)F)cc1 12557412 ATCKLMCDGIFPOI-ZDUSSCGKSA-N 466.554 5.395 0 40 JKAB CCOc1ccc(-n2c(SCC(=O)N(CC)c3ccc(F)cc3)nnc2-c2ccncc2)cc1 12609214 USOZBRQIYVZOOF-UHFFFAOYSA-N 477.565 5.012 0 40 JKAB COc1ccc(CN2CC(=O)N3C[C@@H](c4ccccc4Cl)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 12870462 FQVVYZZANPTOMH-ZTOMLWHTSA-N 499.998 5.062 0 40 JKAB biogenic Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc1 12876853 YBCAAPUWFLCOSH-UHFFFAOYSA-N 499.621 5.517 0 40 JKAB COc1cc(C(=O)Nc2c(-c3cc(=O)oc4c(C)cc(C)cc34)oc3ccccc23)cc(OC)c1OC 12895399 URBRBZDPTMMFJO-UHFFFAOYSA-N 499.519 6.101 0 40 JKAB biogenic CCc1cccc(CC)c1NC(=O)CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12907555 CMBPZHHSLYEOQS-UHFFFAOYSA-N 468.951 5.029 0 40 JKAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1cccc(Cl)c1Cl)CC2 12995261 AWSLIGIIVJFLKE-HSZRJFAPSA-N 477.413 5.658 0 40 JKAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13065147 UQMJLWGDKIFMAT-SANMLTNESA-N 484.648 5.270 0 40 JKAB Cc1ccc(C)c(OCc2nnc(S[C@@H](C)c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)o2)c1 13102662 LOQQKMJCFGPIFV-HIFRSBDPSA-N 482.631 5.542 0 40 JKAB COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccccc2C(=O)O)[C@@H]3c2ccc(OC)cc2)cc1 13145790 SRLCPUQDDJJIHT-RKLKXALQSA-N 496.563 5.839 0 40 JKAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2ccc3c(c2)OCCO3)cc1 13496199 UQOXWTLKDTWZSF-AREMUKBSSA-N 472.585 5.065 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 13497922 VVKPOGQEZLMZAR-VWLOTQADSA-N 466.603 5.111 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13500811 LUIFOVFANGGKSB-MHZLTWQESA-N 498.675 6.180 0 40 JKAB O=C(CSc1ncnc2c(-c3ccc(Cl)cc3)nsc12)Nc1nc(-c2ccccc2)cs1 13512689 IOMUWYDDOAYNHM-UHFFFAOYSA-N 496.042 6.261 0 40 JKAB COc1ccc(CNc2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)c(OC)c1 13562720 VBFQGQGIOVEMSG-UHFFFAOYSA-N 454.505 5.832 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 13583348 SPKFTIQAROVIOS-UHFFFAOYSA-N 480.895 5.363 0 40 JKAB Cc1nn2c(C)c(C(=O)Nc3ccc(C(F)(F)F)cc3)nnc2c1-c1cccc2ccccc12 13635713 SWJCQHXEAMQTJQ-UHFFFAOYSA-N 461.447 5.832 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)CCc4ccccc4)nn32)cc1 13811448 CGEULKKSVQPGTL-ZEQRLZLVSA-N 487.991 5.658 0 40 JKAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(Cc1ccco1)C1=CCCCC1 14141895 OTXSKJOVKIWECH-UHFFFAOYSA-N 472.998 5.219 0 40 JKAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccccc3F)CC2)cc1 14291205 AADZWGIPYIZDHJ-UHFFFAOYSA-N 451.929 5.002 0 40 JKAB Cc1cccc(C(=O)Nc2cc(C)nn2-c2nc3ccccc3n2Cc2cccc(Cl)c2)c1 14360435 WZWHNQAWJLVRCS-UHFFFAOYSA-N 455.949 5.793 0 40 JKAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)c2ccc(N(C)C)cc2)c1 14405009 CTLSEIBVLWRCHI-UHFFFAOYSA-N 453.546 5.060 0 40 JKAB CCOC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)n(-c2ccccc2)c2ccc(O)cc12 14944058 VNGMDQUPCZCETN-UHFFFAOYSA-N 469.946 5.140 0 40 JKAB COc1cc(Br)c([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)cc1OC 15016880 SJLWXBNCOIYVLD-VGOFRKELSA-N 471.376 5.770 0 40 JKAB CCOc1ccc2nc(Sc3ccc(Cl)cc3)c(/C=C3/N=C(c4ccccc4)OC3=O)cc2c1 15303868 YYPCGYXBAZNAJO-LFVJCYFKSA-N 486.980 6.783 0 40 JKAB O=C(NCc1ccc(Cl)cc1)NC[C@H]1CCC[C@H](CNC(=O)NCc2ccc(Cl)cc2)C1 16401506 SJVPPZPQXUAIHW-PMACEKPBSA-N 477.436 5.098 0 40 JKAB Clc1ccc(COc2ccc(Br)cc2CNCCc2ccccc2)c(Cl)c1 16479329 WCYJNBKSJUMOAD-UHFFFAOYSA-N 465.218 6.667 0 40 JKAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)ccc1OCCC(C)C 16737130 ANVUVKPPIDFVAF-AREMUKBSSA-N 484.552 5.680 0 40 JKAB CCOc1ccc(C(=O)Cn2nc(CNc3ccc(C)cc3)n(-c3ccccc3C)c2=S)cc1 16769253 QXMBKLPJLJFONR-UHFFFAOYSA-N 472.614 5.914 0 40 JKAB CSc1cccc(NC(=O)CSc2nccn3nc(-c4cccc5ccccc45)cc23)c1 16840662 JTPFYXYSLFCYOS-UHFFFAOYSA-N 456.596 6.002 0 40 JKAB COc1ccc2c(c1)C=C(C(=O)Nc1ncc(Cc3ccc(Br)cc3)s1)C=CO2 19809998 PVFYJDSEDOPYCH-UHFFFAOYSA-N 469.360 5.433 0 40 JKAB O=C(N[C@H]1CCCc2ccccc21)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 20461767 GYXGXYBUPBMEGY-RPLLCQBOSA-N 477.029 5.922 0 40 JKAB CC(C)c1ccc([C@@H]2CC(=O)c3cn4nc(SCc5ccccc5Cl)nc4nc3C2)cc1 20671721 HOAHNMRLXLTIDE-IBGZPJMESA-N 463.006 6.106 0 40 JKAB CC[C@@H](C(=O)Nc1cccc(OCc2cc(=O)n3nc(CC(C)C)sc3n2)c1)c1ccccc1 20859276 YUSNERBKDAODRK-JOCHJYFZSA-N 476.602 5.061 0 40 JKAB O=C(NCCCc1ccccc1)c1ccc2c(O)nc3c(-c4cccc(C(F)(F)F)c4)nnn3c2c1 21867847 WGDXHKRTWISIDF-UHFFFAOYSA-N 491.473 5.032 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2cccc(Br)c2)cc1 22276312 QMKNDLOZCYGGIX-UHFFFAOYSA-N 493.810 5.245 0 40 JKAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)Nc1ccc(Br)cc1C 22415388 JGNZWQCEICBVEU-UHFFFAOYSA-N 454.246 5.223 0 40 JKAB CC(C)(C)c1ccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 27019544 ODJRPNVGKNPTHS-HSZRJFAPSA-N 459.521 5.120 0 40 JKAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1ccc(F)cc1)Cc1ccco1 27994635 SNVACVYXQGUYBF-UHFFFAOYSA-N 456.267 5.130 0 40 JKAB Cc1ccc(C(=O)N(Cc2ccc(S(=O)(=O)c3ccc(C)cc3)o2)c2ccc(C)cc2)cc1 32593563 UKMPJBDYJAHYNA-UHFFFAOYSA-N 459.567 5.885 0 40 JKAB CCC(CC)(Cc1nc2ccccc2s1)C(=O)OCC(=O)Nc1ccccc1C(F)(F)F 32913702 KABPAACGMMZKER-UHFFFAOYSA-N 464.509 5.846 0 40 JKAB Cc1ccc(C(=O)c2sc(Nc3ccccc3C)c(S(=O)(=O)c3ccc(Cl)cc3)c2N)cc1 33058475 CLCYAUORKWGFSK-UHFFFAOYSA-N 497.041 6.408 0 40 JKAB Cc1ccc(C)c(NC(=O)Cn2cc(-c3nc(-c4ccc(Cl)cc4)no3)c(=O)c3ccc(C)nc32)c1 33284058 ZYMVUCLLFIAYIK-UHFFFAOYSA-N 499.958 5.331 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4cccc(F)c4)cc3)C2=O)o1 33784629 ACHYXCVQPWWFSV-CIAFOILYSA-N 467.474 5.021 0 40 JKAB O=C(Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc(COc2ccccc2)cc1 35264085 QAIQJXDCWBMIFF-UHFFFAOYSA-N 456.929 6.424 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(C)c(Cl)c4)C3=O)c[nH]c12 38160014 AVYURDRLDGKTDL-OCKHKDLRSA-N 453.951 5.367 0 40 JKAB O=C(CSc1ncc(-c2ccc(Cl)c(Cl)c2)n1-c1cccc(Cl)c1)Nc1nccs1 44087401 XGROJFVFQQNFPE-UHFFFAOYSA-N 495.844 6.687 0 40 JKAB CCc1ccc(-c2c(C(=O)NCCc3ccccc3)sc3c2cnc2ccc(F)cc23)cc1 45943996 NRJILMJBHWALQF-UHFFFAOYSA-N 454.570 6.791 0 40 JKAB O=C(Nc1ccc(-c2nc(-c3ccccc3)no2)cc1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 46018676 MWVXSBNFWUUWBV-SFHVURJKSA-N 492.457 5.414 0 40 JKAB Cc1ccc2nc(C)c(C3=NN(C(=O)C(C)C)[C@H](c4ccccc4C)C3)c(-c3ccccc3)c2c1 46085314 VTQBGVPZEJRYPX-NDEPHWFRSA-N 461.609 7.161 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 57487965 IAHVTFVPZGVWJY-UHFFFAOYSA-N 470.019 5.702 0 40 JKAB CC(C)(C)OC(=O)N1CCC[C@@H](c2nc(Nc3ccc(Cl)cc3)cc(-c3ccncc3)n2)C1 57774977 UBEIBHUPTNVMOR-GOSISDBHSA-N 465.985 6.050 0 40 JKAB Cc1cc(NC(=O)c2cc(Br)ccc2Cl)cc(C)c1I 59294633 BSVJVLOLNBDIDN-UHFFFAOYSA-N 464.528 5.576 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc3cc(C)[nH]c3c2=O)cc1 67237239 YLJVMPPEAXOKCH-UHFFFAOYSA-N 472.492 5.080 0 40 JKAB CCCc1cc(-c2nc(C)c(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)s2)ccn1 71283030 YTXGOYAAGMZPKS-UHFFFAOYSA-N 456.011 5.243 0 40 JKAB COC(=O)c1sc(-n2cnc3ccc(CO)cc32)cc1O[C@H](C)c1ccccc1C(F)(F)F 95079987 OWGOKWWPGFCCLE-CYBMUJFWSA-N 476.476 5.525 0 40 JKAB O=C(O)Cc1ccc(Nc2ncc(F)c(Nc3ccc(C(=O)Nc4ccccc4Cl)cc3)n2)cc1 95080135 GXSQWRDYEMYDPB-UHFFFAOYSA-N 491.910 5.636 0 40 JKAB in-vitro CCC(=O)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccc(OC)c1 95939607 HCQVLYBBVPBARO-DEOSSOPVSA-N 456.571 5.697 0 40 JKAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2c[nH]nc2-c2ccc(Cl)cc2)S1 96116609 IWJRWEXSYILGGN-HNAYVOBHSA-N 457.987 5.236 0 40 JKAB COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96118169 SEXWTSNMPINUOU-QGZVFWFLSA-N 482.435 5.168 0 40 JKAB CN1/C(=C/C[C@@H]2CCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21 100074024 DGFWJFGJNVNZFL-NXCZDGPRSA-N 472.096 7.853 0 40 JKAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1cc2cccc(OC)c2o1 101189355 ZVAGBXHHMAJTPP-UHFFFAOYSA-N 456.955 5.412 0 40 JKAB COc1cc(C(=O)N2C(=O)N(c3ccc(C)cc3)[C@@]3(C)C[C@H]2c2ccccc2O3)cc(OC)c1OC 101354487 BHWNAHREMZTCKG-RBTNQOKQSA-N 488.540 5.343 0 40 JKAB CCN(CC)c1ccc([C@H]2CC3=Nc4ccccc4N(C(C)=O)[C@@H](c4ccco4)C3=C(O)C2)cc1 102880837 ICBIFIRGGVRYHU-LGGPFLRQSA-N 469.585 6.696 0 40 JKAB FC(F)Oc1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(-c4ccccc4)cc3)=NN12 105833434 WAIBOLVXECTKDZ-NAKRPHOHSA-N 468.503 7.197 0 40 JKAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccccc1Cl 106971270 RJTRBCZLNVIWSN-UHFFFAOYSA-N 481.217 7.264 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Br)c(C)c1 222444196 LWUMSYREEMKVPL-QFIPXVFZSA-N 489.454 5.085 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 223258559 LFAURPLANOXQJS-HFZDXXHNSA-N 479.020 5.274 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)cc1 223297275 YSSVJBYKOJZHSZ-QDPGVEIFSA-N 472.629 5.183 0 40 JKAB CCCC[C@H](CC)CNC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 223512831 BVTCNXOVDUEJDG-IBGZPJMESA-N 451.032 5.176 0 40 JKAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)cc1 223696675 BZXXPZFDEVMMLG-CUNXSJBXSA-N 460.593 5.231 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(=O)(=O)c2ccc(F)cc2)cc1 223723601 RBNDCZWSTSVVQV-UHFFFAOYSA-N 488.540 5.868 0 40 JKAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 223818512 WYPADMOCIRLWDH-JOCHJYFZSA-N 481.489 5.950 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 223834096 FEOPWZLGZCZZSD-LOSJGSFVSA-N 485.565 5.616 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 223925590 PFQGQQLWFOXLTH-SFHVURJKSA-N 477.432 5.629 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1c1ccc(N2CCOCC2)cc1 223954355 ZECDGJSOXWUYOZ-FTJBHMTQSA-N 473.646 5.012 0 40 JKAB COc1ccc(CNC(=O)c2ccc(OC)c(COc3ccc(-c4ccccc4)cc3)c2)cc1 224214333 GNBXAGYEWCAXKA-UHFFFAOYSA-N 453.538 5.880 0 40 JKAB Cc1cccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 224245528 PMHNVMBRMQXWKW-MUUNZHRXSA-N 486.656 5.545 0 40 JKAB COc1cccc(OCc2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)ccc2OC)c1 224260044 GJLOZLUMWXXJFN-UHFFFAOYSA-N 457.910 5.206 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1 224329493 MYPSQPKUPVQNSO-DQEYMECFSA-N 493.463 6.919 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224420914 GZNUQRZKGUFLMW-SFHVURJKSA-N 493.475 5.859 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 224452357 DQUYCFXELBEYGL-BJKOFHAPSA-N 473.529 5.444 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1COc1ccc(C(C)(C)C)cc1 224521598 LBTMFDGADUAEJT-UHFFFAOYSA-N 472.412 7.521 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 224567836 LFLZEHLXNTXLCY-DEOSSOPVSA-N 489.081 5.448 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1ccccc1C(C)C 224569791 AWPANOSAOXRBSU-UHFFFAOYSA-N 488.628 5.759 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1COc1ccccc1C(C)C 224571208 KYOHVEQOISQJLA-UHFFFAOYSA-N 491.937 7.712 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(-c3ccccc3)c2)N1c1ccc(Oc2ccccc2)cc1 224654447 AJRWDPDWYULMSZ-FQLXRVMXSA-N 488.616 6.842 0 40 JKAB Cc1ccc(OCCCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224660993 NRKAOCCSQJAALT-FQEVSTJZSA-N 457.014 5.284 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1Cl 224973416 OZHJIWDILGMTSK-ZEQRLZLVSA-N 467.038 6.227 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 225032916 VJAGCYNCDKRMCE-RUZDIDTESA-N 452.664 5.485 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225252972 XIISDIARARPHIA-HXUWFJFHSA-N 455.813 5.523 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 225289729 IJXYFZQIOJYPPL-MUUNZHRXSA-N 488.697 5.952 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 225300710 ZWMHJSTZCBCQIQ-ZWKOTPCHSA-N 465.421 5.321 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225424695 DMICZRCAHBBUIJ-ROUUACIJSA-N 465.034 5.087 0 40 JKAB Cc1ccccc1[C@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1)c1ccccc1 225583666 ICCZVQNHYFKNHC-AREMUKBSSA-N 450.985 5.905 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 225723613 JJGWKHCDYAWXSS-DYESRHJHSA-N 465.421 5.403 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 225725547 JNPDOEFRHGIKKO-HTAPYJJXSA-N 481.489 6.198 0 40 JKAB COc1ccc(C2(NC(=S)Nc3ccc(Br)cc3F)CCCC2)cc1OC 225861073 UWDGWFFSZPNWAZ-UHFFFAOYSA-N 453.377 5.361 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c1 225926089 VVPRCRLGQDTRBY-UHFFFAOYSA-N 464.587 5.135 0 40 JKAB Cc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225986499 XPZRFBZDIRPRML-IBGZPJMESA-N 472.102 6.006 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4csc(C)n4)c3)cc2)cc1 226083636 IQGULIRWBOYKIN-UHFFFAOYSA-N 493.610 5.245 0 40 JKAB CCOc1ccc2nc(O)c([C@@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@H]3C)cc2c1 253498154 JHYIBKYRTCCYJU-DWXRJYCRSA-N 484.604 5.371 0 40 JKAB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccc(Br)cc1)[C@H]2O 253499709 SQSATFFWMCAYDW-SEHSWCOWSA-N 457.452 6.127 0 40 JKAB Cc1nc2ccc(Cl)cn2c1C(=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257201288 AHAMFGLEWGZEMH-QGZVFWFLSA-N 469.372 5.548 0 40 JKAB O=C(c1cccc(-c2cncnc2)n1)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257233053 GNNLRPUNSKMBEA-QHCPKHFHSA-N 459.937 5.138 0 40 JKAB O=C(O)c1cnc(N2CCC[C@@H]2c2cccc(Br)c2)nc1CCc1ccc(F)cc1 257251917 JSVUXZWOYZPIJZ-OAQYLSRUSA-N 470.342 5.203 0 40 JKAB Cc1ccc2[nH]c(C(=O)N(CC(=O)O)Cc3ccc(F)c(Cl)c3)c(-c3ccccc3)c2c1 257272001 NARUXJJOSYXABE-UHFFFAOYSA-N 450.897 5.663 0 40 JKAB CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCn3cc(C)cn3)cc2)CC1 257278117 OAWAPCLXHHEKQN-MUUNZHRXSA-N 481.612 5.250 0 40 JKAB Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccc4[nH]ncc24)C3)cc1NCc1ccncc1 257320889 VZBBMLUMARJAME-DQEYMECFSA-N 465.601 5.504 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1C[C@H]1CCCO1 260922710 RHLUQFSFCNBXJX-RCXJIHSJSA-N 454.599 5.177 0 40 JKAB CCCOc1c(Br)cc(C(=O)Nc2ccccc2Oc2ccccc2)cc1OCC 408558138 RWSBUTOTAMSGCI-UHFFFAOYSA-N 470.363 6.681 0 40 JKAB O=C(O)c1cccc(NCc2ccc(OCc3cccc4ccccc34)c(Br)c2)c1 408607335 JZZMYXNVESKLKF-UHFFFAOYSA-N 462.343 6.492 0 40 JKAB COc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(Cl)c3C)n2)c1 408697220 GFJZPPCEBKLGFO-UHFFFAOYSA-N 497.780 5.920 0 40 JKAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2ccc(C)c(C)c2)cc1 408699751 ZAHHNMXQNPBWPT-UHFFFAOYSA-N 459.933 5.553 0 40 JKAB CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]12 408720518 SQBHMCFJPQLDBX-OIOCTNRISA-N 475.588 6.019 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1)c1ccc(Cl)cc1 408751116 WRPINIBTGQRXBB-UHFFFAOYSA-N 479.841 7.801 0 40 JKAB CCCc1sc(NC(=O)c2ccccc2Br)nc1-c1ccc(OC)c(OC)c1 408834439 UXSIPHFKDHNIIU-UHFFFAOYSA-N 461.381 5.795 0 40 JKAB CC1=C(C(N)=O)[C@@H](c2cccc(Cl)c2Cl)NC(SCc2ccc(Cl)c(Cl)c2)=N1 408993594 WPZXUNVRTWVQOJ-QGZVFWFLSA-N 475.228 5.993 0 40 JKAB O=C(CSCc1cccc(Br)c1)Nc1ccccc1C(=O)NC1CCCCC1 409029203 ZKVQTRXOGKMKSW-UHFFFAOYSA-N 461.425 5.384 0 40 JKAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)N(C)C2=S)cc1 409046916 SJCQBPJOFASBDT-KQWNVCNZSA-N 474.582 5.277 0 40 JKAB COc1ccccc1N1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 409051767 BQQAWLJHNCRBNL-HMAPJEAMSA-N 461.495 5.213 0 40 JKAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C1=O 409056188 NBPOZAXDURNROI-BKUYFWCQSA-N 480.413 6.808 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)Cc2ccc(Cl)cc2Cl)cc1 409059602 SLRYFEUGKDXLHR-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 409063576 CRQICVNNMZYDJM-SGEFVQMOSA-N 466.342 5.170 0 40 JKAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(Br)cc1 409112647 FNJFEAIMVHPTFH-UHFFFAOYSA-N 490.397 7.441 0 40 JKAB CCc1cccc(C)c1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 409130562 IAOFUWIIYZHIDK-UHFFFAOYSA-N 450.604 5.317 0 40 JKAB CCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCCC3)c3c(CC)cccc23)C1=O 409146888 TVJZMSYHORGJRH-QNGOZBTKSA-N 453.608 5.053 0 40 JKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 409167844 ODCGPDBXBVSXMU-IBGZPJMESA-N 476.623 6.068 0 40 JKAB COc1ccccc1NC(=O)CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 409181827 FWPYVVJJWCNLMB-RUZDIDTESA-N 451.906 5.235 0 40 JKAB CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Br)c2)C1=O 409192983 GWGDRJZSKUVRMM-YBFXNURJSA-N 471.738 5.357 0 40 JKAB Cc1ccc(C(=O)/N=c2\sc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)n2C)cc1 409205798 KBSBMDJTNGFEPD-KTMFPKCZSA-N 460.602 7.137 0 40 JKAB COc1cccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c1OCC(=O)Nc1ccccc1 409211481 JLTYKJHEFGNQPS-FYJGNVAPSA-N 494.956 5.607 0 40 JKAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1 409235571 CHXNJMDRTLOHRE-MRXNPFEDSA-N 477.413 5.604 0 40 JKAB COc1cc(CNc2ccc(C)cc2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409261826 DHPBOYWGVQRWQH-UHFFFAOYSA-N 483.406 6.013 0 40 JKAB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1 409331051 CDDFJCZFZNVYLL-PZYJALBSSA-N 499.950 5.179 0 40 JKAB Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc2cc(Cl)ccc2o1 409344936 KDNFKDQHWWFMMP-UHFFFAOYSA-N 477.771 5.375 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1 409357025 IECUYXAXJLMOOF-UHFFFAOYSA-N 498.648 5.957 0 40 JKAB CCn1c(COc2ccccc2F)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21 409384473 CNOMQLGVBMMYKF-UHFFFAOYSA-N 492.601 5.938 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccccc2O)c(C)c1 409412285 FPEQMUJPHIJOKX-UHFFFAOYSA-N 480.593 6.141 0 40 JKAB CCn1cc(NC(=O)COc2cccc([C@@H]3OC[C@@H](c4ccc(Cl)cc4)C[C@H]3C(C)C)c2)c(C)n1 585292692 NHRJXDCVXSJSHJ-ULNCZQIZSA-N 496.051 6.400 0 40 JKAB CC1(C)CCCN(CC(=O)NCCc2ccccc2)Cc2cccnc2Oc2ccccc2OC1 643576107 WEQHQOGBXXYDSP-UHFFFAOYSA-N 473.617 5.234 0 40 JKAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3ccccc3)CC2)C(=O)N1 643580098 QKSDUAQXJAHNPQ-SANMLTNESA-N 476.661 5.635 0 40 JKAB O=C(O)c1ccc2c(c1)CN(Cc1ccc(F)cc1F)CCCCCCCN2C(=O)c1cccnc1 643584465 NGQUMRUYHUTRHH-UHFFFAOYSA-N 493.554 5.671 0 40 JKAB O=C(Nc1ccccc1C(F)(F)F)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 827017 ZARLSWZAITXLEI-UHFFFAOYSA-N 456.371 5.748 0 40 JKAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccccc3OC)C3CCCCC3)cc2c1 879367 LPXJRILKXGUDJS-UHFFFAOYSA-N 465.619 5.467 0 40 JKAB CCc1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 891177 WPAKMIRBBUXMCP-UHFFFAOYSA-N 477.630 5.393 0 40 JKAB COc1ccc2cc(C)c3nnc(SCC(=O)N(c4ccccc4)c4ccccc4)n3c2c1 928405 MUCDPHHVDOPQKI-UHFFFAOYSA-N 454.555 5.657 0 40 JKAB COc1ccccc1NC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(C)cc1 1015633 NJKFRIYZRXPGHJ-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB Cc1ccc([C@H](c2nnnn2C2CCCC2)N(Cc2ccco2)Cc2ccccc2Cl)cc1 1338315 IIHLNLLQDDPNJO-RUZDIDTESA-N 461.997 6.135 0 40 JKAB O=c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1Cc1ccc(Cl)c(Cl)c1 1396492 AVIJEXOFDJIFRV-UHFFFAOYSA-N 477.291 5.023 0 40 JKAB O=C(Nc1ccccc1SC[C@@H]1CSc2nc3ccccc3c(=O)n21)c1ccc(F)cc1 1406119 CDIVXOOZWTVHEX-QGZVFWFLSA-N 463.559 5.227 0 40 JKAB COc1ccc2c(c1)c(CC(=O)NC1C3CC4CC(C3)CC1C4)c(C)n2C(=O)c1ccc(Cl)cc1 1426095 YXRVMSTYOLVKMQ-UHFFFAOYSA-N 491.031 5.784 0 40 JKAB Clc1c2c(c(Cl)c3c1=Nc1ccc4ccccc4c1S3)=Nc1ccc3ccccc3c1S2 1574784 YUWYSTCKDOFYKS-UHFFFAOYSA-N 487.436 8.132 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 1785874 JQLVWQCJPYULAQ-UHFFFAOYSA-N 487.987 5.495 0 40 JKAB COc1ccc(NC[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3cc(C)cc(C)c32)cc1 2083412 XOPQLIBCOJIEDU-HHHXNRCGSA-N 476.620 7.074 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 2083873 VDBWTLTZOQDAHZ-UHFFFAOYSA-N 484.166 6.570 0 40 JKAB CCOc1ccc(-c2nc(C(=O)NC[C@@H](O)c3ccccc3)cc3c2[nH]c2ccccc23)cc1OC 2118830 KDRNCDPMMALGRQ-XMMPIXPASA-N 481.552 5.254 0 40 JKAB biogenic Cc1oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2c1C(=O)OCc1ccccc1 2184856 SKAAOJPQLKXICH-UHFFFAOYSA-N 471.534 6.052 0 40 JKAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 2206641 COYNFYTXKBOCMA-XMMPIXPASA-N 498.560 5.950 0 40 JKAB Cc1ccc(Cn2c(N)c(C(=O)NCc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 2258185 KFYHTUYGMPFXMU-UHFFFAOYSA-N 455.949 5.107 0 40 JKAB CSc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(Br)c2)cc1 2268336 JJKRGWLXMNWZKC-HYARGMPZSA-N 481.415 5.889 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(F)c1)c1ccc(Br)cc1 2274869 ZBZYIZJFKKDYNA-UHFFFAOYSA-N 473.327 5.076 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccc(C)cc2)cc1 2446180 ZIFBGYROWBMWCF-UHFFFAOYSA-N 480.593 6.135 0 40 JKAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc(-c2nc3ccc(C)cc3o2)ccc1Cl 2594656 WZSQHGDGVJKZMH-VMPITWQZSA-N 487.770 7.424 0 40 JKAB CCOc1ccccc1-n1c(S)nnc1-c1cccc(COc2ccc(Br)cc2)c1 2793546 OQXXNTUPXYGFSZ-UHFFFAOYSA-N 482.403 5.963 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3ccc(C)cc3)cc2)sc(C)c1C 2888071 FHMVKNQCUVKHTI-QGZVFWFLSA-N 480.586 5.508 0 40 JKAB O=C(C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1)N1CC=C(c2ccccc2)CC1 2949111 GWLJAJYLBMMAOO-UHFFFAOYSA-N 458.631 5.827 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 3124567 KIMLSBNELDOADF-YQORSWRPSA-N 499.191 5.897 0 40 JKAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)OCc1ccc(Br)cc1 3224315 UAPGDHANAQXDSH-XNTDXEJSSA-N 493.788 6.712 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc2c1CCCC2)c1cc(Cl)ccc1Cl 3267736 HBHPZRRVYYSBNW-UHFFFAOYSA-N 499.423 6.360 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C2C(Cl)=CC(Cl)=CN2[C@@H]3c2ccc(Cl)cc2Cl)cc1 3289929 OYKHWQNRGGNWPS-OAQYLSRUSA-N 490.221 7.447 0 40 JKAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)cc1 3294124 ODSDGBPWTMKUOU-MRXNPFEDSA-N 456.464 6.195 0 40 JKAB CC(C)CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1 3347961 UWAYKCVUPSKEGX-UHFFFAOYSA-N 474.586 5.546 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2C)cc1 3364234 NLIBIMBTCXZAMH-UHFFFAOYSA-N 474.430 5.559 0 40 JKAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCSc2ccccc2)c1 3405521 COKVIOVWBFTEOK-UHFFFAOYSA-N 475.035 5.077 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)c2cccnc2)c2cc3sc(=O)oc3c3ccccc23)c(C)c1 3653919 XMLVZXJNHNMCDY-UHFFFAOYSA-N 490.562 5.055 0 40 JKAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cc(Cl)ccc4C)sc3c2)cc1 3664776 ADACINOZBXAJJK-UHFFFAOYSA-N 482.030 6.550 0 40 JKAB CCOc1ccc(C(c2c(O)c3ccccc3sc2=O)c2c(O)c3ccccc3sc2=O)cc1 4209014 LQAUWMRMHSYIMH-UHFFFAOYSA-N 488.586 5.827 0 40 JKAB O=C1N(c2ccc(Cl)cc2)C(=O)[C@]2(SC=NN2Cc2ccccc2)N1c1ccc(Cl)cc1 5889837 LGAPDRNUXCXQAP-HSZRJFAPSA-N 483.380 5.813 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2OC)cc1 5950095 WXMLIWNQDARKIT-UHFFFAOYSA-N 459.571 5.809 0 40 JKAB Cc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc1C 6153431 HIVLAMJBZSPGIA-UHFFFAOYSA-N 477.611 5.257 0 40 JKAB Cc1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2C(=O)c2ccc(Cl)cc2)cc1 6406963 GYFGKVWLRFFHLV-UHFFFAOYSA-N 461.974 5.931 0 40 JKAB Cc1cccc(CCN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)S(=O)(=O)c2ccccc2Cl)c1 6442676 UXPSECDOFRIHCJ-UHFFFAOYSA-N 495.044 5.540 0 40 JKAB CCOC(=O)c1cccc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1 6599970 YESZINGYBWYZEH-UHFFFAOYSA-N 484.002 5.919 0 40 JKAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C(=O)c2ccc(Br)cc2)cc1 6924959 AXQZWZUFIOVBQJ-XUZZJYLKSA-N 497.776 5.864 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=O)[C@]4(C)CC4(Br)Br)cc3)sc2c1 8443671 NGCGKWGHALBCNN-SFHVURJKSA-N 480.225 6.106 0 40 JKAB CC(C)(C)c1ccc(C(=O)Oc2cccc3c(OC(=O)c4ccc(C(C)(C)C)cc4)cccc23)cc1 8453367 FAZJAYPKGIGSHI-UHFFFAOYSA-N 480.604 7.873 0 40 JKAB CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(CC)cc3)CC2=O)cc1 8606595 RMUVFVUODYGUKN-QFIPXVFZSA-N 469.585 5.597 0 40 JKAB O=C1N(Cc2ccc(Br)cc2)c2ccccc2S(=O)(=O)N1c1cc(F)ccc1F 8757206 SMCAMYXJFMFSPU-UHFFFAOYSA-N 479.302 5.063 0 40 JKAB COc1ccc2nc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)[nH]c2c1 8758672 YZEMCKARNAWJEN-QGZVFWFLSA-N 454.602 5.165 0 40 JKAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)N1CCc2ccccc2C1 8759678 DJWMCTJICUQVLQ-MRXNPFEDSA-N 493.991 5.244 0 40 JKAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1oc2ccccc2c1COc1ccccc1 8818950 RIKXKYWNRXDJNS-UHFFFAOYSA-N 474.969 6.965 0 40 JKAB COc1ccc(NC(=O)COc2ccccc2C(=O)N2CCC[C@@H]2c2cccs2)cc1Cl 8825803 DTUFCDHOTOVIDY-LJQANCHMSA-N 470.978 5.405 0 40 JKAB CC(=O)NC(=S)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1 8835258 IMFIEKKFCNYLRF-UHFFFAOYSA-N 485.226 5.321 0 40 JKAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(Cl)c3C)cs2)c1 8851135 IZYXDOBHGHXLDM-UHFFFAOYSA-N 461.996 5.026 0 40 JKAB Cc1cc2oc3c(c2cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C[C@@H](C(C)(C)C)CC3 8870324 CUBIZPHZKUYVPO-IBGZPJMESA-N 453.648 6.991 0 40 JKAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 8895875 UNUAPYNXMKNXKU-UHFFFAOYSA-N 496.803 6.382 0 40 JKAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)c(C)c4)ccc3o2)cc1OC 8903977 SQPGOPZBIXRKDF-UHFFFAOYSA-N 461.543 5.256 0 40 JKAB CCCCCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2cccc(F)c2)c2ccccc21 9057256 QOCVKDPKGCYZLY-KDYSTLNUSA-N 458.577 6.919 0 40 JKAB CC(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 9064749 DJPVLHWHISBJRB-JXMROGBWSA-N 459.354 5.982 0 40 JKAB Cc1ccc2nc(-c3ccccc3)c(CSc3nnc(COc4ccccc4Cl)n3C)n2c1 9115104 KHQLPTXCFPGUCW-UHFFFAOYSA-N 476.005 5.963 0 40 JKAB CCCCCCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)N1CCc2ccccc2C1 9128201 JBXTUCHQAQFMGA-HXUWFJFHSA-N 496.652 5.642 0 40 JKAB Cc1csc(SCc2c(C(=O)NC[C@H](c3ccco3)N3CCCC3)oc3ccccc23)n1 9217448 HBGAHUGHEJZEIX-LJQANCHMSA-N 467.616 5.650 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(Cl)cc2)c(C)c1 9237000 CLXXGEGHPOQYQU-FCHUYYIVSA-N 476.005 5.613 0 40 JKAB COc1ccccc1N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccccc1Br 9379823 BMULMWBAMLTNNS-UHFFFAOYSA-N 463.331 5.146 0 40 JKAB CCCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1c(CC)cccc1CC 9390878 JBIRKFVJVSFIKW-UHFFFAOYSA-N 480.722 6.117 0 40 JKAB CCOc1ccccc1NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9396431 HBPWDCVKPCHIGH-GOSISDBHSA-N 483.613 5.083 0 40 JKAB O=C(O)CCCC(=O)N1N=C(c2ccco2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 9428180 WHBJYDJCXRWKIF-HSZRJFAPSA-N 468.513 5.065 0 40 JKAB C[C@@H](c1nnc(SCc2coc(-c3cccs3)n2)n1-c1ccc(F)cc1)N1CCCCC1 9470825 PRASVGJCSZTMKM-INIZCTEOSA-N 469.611 5.962 0 40 JKAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3C)nn2[C@H]1C(C)C 9608536 SMTPJWSPUGWAIL-QFIPXVFZSA-N 463.607 5.423 0 40 JKAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)n1Cc1ccc(F)cc1 9780315 GKZKGYAAQHSYJC-UHFFFAOYSA-N 461.566 5.256 0 40 JKAB CCCCOc1ccc(/C=C/C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1OCC 9961627 UNCQMBQXLRKFIU-JQIJEIRASA-N 491.588 5.262 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3Cl)nnc2-c2ccccc2)cc1OC 9983398 UORHHGVYHWSRIS-UHFFFAOYSA-N 498.967 5.475 0 40 JKAB COc1cc(-c2nc3cc(NC(=O)COc4ccccc4Cl)ccc3o2)cc(OC)c1OC 10120279 KULXJWQRQBJQMT-UHFFFAOYSA-N 468.893 5.192 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1 10338437 GKSWSJALRHCVTR-UHFFFAOYSA-N 481.376 5.029 0 40 JKAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 10368851 HLNJQQZQRUAESU-GOSISDBHSA-N 472.994 5.021 0 40 JKAB Cc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 10449836 FEMALBGXGOUDAT-IBGZPJMESA-N 469.006 5.130 0 40 JKAB Cc1ccc(C(=O)Oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc3)c(C)c2)cc1 12275383 LDUROSLUPGFFOO-UHFFFAOYSA-N 499.588 5.867 0 40 JKAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2sc3cc(F)ccc3c2Cl)c1 12561199 AZDJEAWDEMECGB-UHFFFAOYSA-N 475.394 5.630 0 40 JKAB COc1ccc(/C(=C\c2ccc(OC(F)F)c(OC)c2)C(=O)Nc2ccc(C)cc2)cc1OC 12565627 PJRFZVRCJNGDTR-DEDYPNTBSA-N 469.484 5.802 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)Cc3ccc(C(F)(F)F)cc3)c2)cc1 12600028 TWNCZVCHJJQKOY-UHFFFAOYSA-N 476.520 5.395 0 40 JKAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1 12801925 HUJYDCKRFAKJTF-QGZVFWFLSA-N 490.547 5.137 0 40 JKAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl 12995286 ZPFQTGOLOQYUSS-UHFFFAOYSA-N 452.338 5.275 0 40 JKAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 13027463 IGNGUJWRHBTYQB-UHFFFAOYSA-N 492.984 6.210 0 40 JKAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13063871 QJBDVWYZOSMPAY-AREMUKBSSA-N 470.621 5.157 0 40 JKAB CC[C@H]1CCCCN1C(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@@H](C(C)(C)C)C3 13065337 HOOKQDJPIZGWKB-MSOLQXFVSA-N 471.736 6.603 0 40 JKAB O=C(c1cc2sccc2n1Cc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13083049 RTWHAHHUUABKJM-UHFFFAOYSA-N 469.532 5.732 0 40 JKAB CCCCCCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc2ccccc2c1=O 13097456 YYCUWIIUJBEPHZ-UHFFFAOYSA-N 489.645 5.510 0 40 JKAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N2CCC[C@@H]2c2cccs2)c1 13108619 MZEFNDCPRSLTSH-JOCHJYFZSA-N 459.571 5.595 0 40 JKAB COc1cc(OC)cc(-c2cc3nc(-c4ccccc4)cc(NCc4cccc(C)c4)n3n2)c1 13562772 MKZMSGVNASYRCE-UHFFFAOYSA-N 450.542 6.001 0 40 JKAB COc1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=S)Nc4ccccc4)c3)C2=O)cc1Cl 13577015 MLQWRSAZQVBBAE-NRFANRHFSA-N 498.029 5.582 0 40 JKAB CCOc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccc(OC)c(OC)c2)cc1 13661638 OCIXPICSRKMPLP-UHFFFAOYSA-N 472.541 5.099 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(OCc3ccccc3Cl)cc2)sc2c1CCCC2 13687723 DQFLMKBDYQJSFE-UHFFFAOYSA-N 455.963 5.898 0 40 JKAB Cc1c(-c2ccc(Br)cc2)nn(-c2ccccc2)c1-c1ccc(Br)cc1 13960700 GTBPWOHNPFVCJQ-UHFFFAOYSA-N 468.192 7.040 0 40 JKAB Cc1cc(OCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc(C)c1Cl 14083934 MRZPYUGQQOHWIS-UHFFFAOYSA-N 467.396 6.846 0 40 JKAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)c1 14270148 RZQMITOFYFJKNA-UHFFFAOYSA-N 461.543 5.424 0 40 JKAB COc1c(C(=O)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc2ccccc2c1Br 14278313 LTRBLSSPFKNKRP-UHFFFAOYSA-N 491.316 6.811 0 40 JKAB COc1ccc(Br)cc1[C@@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(F)cc1 15081852 RCZXJCNAYXAMIT-AWEZNQCLSA-N 476.323 5.498 0 40 JKAB COc1ccc([C@H](NC(=O)Oc2ccccc2)c2nccc3cc(OC)c(OC)cc23)cc1OC 15108838 ALHQATUQLGSLAX-VWLOTQADSA-N 474.513 5.147 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc3nc(SCC(=O)Nc4cc(C)cc(C)c4)sc3c2)cc1 15669766 FZYMHUUFYDRWBK-UHFFFAOYSA-N 497.667 5.753 0 40 JKAB CC(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCOCC2)cc1 15859628 WOCSURSXRXELCN-QHCPKHFHSA-N 498.421 5.031 0 40 JKAB COc1ccccc1CN1CC(=O)N2[C@@H](c3ccc(C(C)C)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16042481 PIHNXPWCRIIZRE-VIZCGCQYSA-N 493.607 5.185 0 40 JKAB biogenic COc1ccc(CCN(C)C[C@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1OC 16045087 QKYNDHFESQJFAP-QHCPKHFHSA-N 457.655 5.332 0 40 JKAB CCc1cccc(CC)c1-n1c(S[C@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1cccnc1 16066775 DZVIFJQUVIEIKG-HXUWFJFHSA-N 485.657 6.190 0 40 JKAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1F 16161898 TUZYYYIQFJYNPC-ZGOFBEGVSA-N 478.589 5.965 0 40 JKAB COc1cc(CNC2CCCCCC2)cc(Br)c1OCc1ccc(Cl)cc1 16195431 GJGASHRALVASEJ-UHFFFAOYSA-N 452.820 6.503 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4cc5ccccc5cc4OC)c3)nc2c1 16610781 IDYGULJBJTXVBS-GOSISDBHSA-N 450.538 7.422 0 40 JKAB COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 17086256 VINKIQXGPGDROV-MHZLTWQESA-N 495.583 5.410 0 40 JKAB CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(Cl)c3)c2-c2nc3ccccc3s2)C1 17297206 UQUVVHUBUIDBPL-UHFFFAOYSA-N 498.029 6.445 0 40 JKAB COc1cccc([C@@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 18021333 JAKSDEKBLIRJKK-VSKRKVRLSA-N 469.324 5.053 0 40 JKAB CCN(CC)C(=O)[C@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)c1ccccc1 19297775 QIZVNVWZVWTJCM-RUZDIDTESA-N 477.678 5.014 0 40 JKAB CN1CCc2nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c3c(-c3cccs3)c2C1 19852684 WNXDEQSUTRBFRK-UHFFFAOYSA-N 455.008 5.501 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 19856475 KLGUPOSOQUPEOC-UHFFFAOYSA-N 498.648 6.766 0 40 JKAB O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 20140021 HMDAMWGQHVIBTA-UHFFFAOYSA-N 462.716 6.911 0 40 JKAB CCSC1=NC2(CCN(C(=O)Nc3cccc(Cl)c3C)CC2)N=C1c1ccc(OC)cc1 20578530 OUPVZOVWTDRFMQ-UHFFFAOYSA-N 471.026 5.636 0 40 JKAB CCOc1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc4ccccc4n32)cc1 20970257 QOARUNKGEXSOQK-VWLOTQADSA-N 454.530 5.371 0 40 JKAB CCN1C/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)c2nc3ccccc3c(C(=O)O)c2C1 22766464 ZYLVRGFGWVPING-RVDMUPIBSA-N 479.363 6.876 0 40 JKAB Cc1ccc(-c2nc(CSc3nnc(-c4ccc(F)cc4)n3CCN3CCOCC3)cs2)cc1 23989387 KKNUVEIZRHQJGS-UHFFFAOYSA-N 495.649 5.141 0 40 JKAB C[C@H]1Cn2c(-c3ccc(Br)cc3)c[n+](-c3ccc(Br)cc3)c2S1 26441419 UWGVHJPXOZIXGC-LBPRGKRZSA-N 451.207 5.451 0 40 JKAB Cc1cccc(-n2c(SCC(=O)Nc3c(Cl)cccc3Cl)nnc2-c2ccncc2)c1C 27753104 YKNWBNPXVFJNJE-UHFFFAOYSA-N 484.412 5.984 0 40 JKAB Cc1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(F)cc4)ccc3s2)cc1C 28209081 WHHLTGGJQUMNGZ-UHFFFAOYSA-N 468.575 5.735 0 40 JKAB CCCN(c1ccc2sc(C(=O)NCCC3=CCCCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209235 DKYZZRSEQVNFKD-UHFFFAOYSA-N 496.698 6.435 0 40 JKAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 30871796 HSKHMZFWGBFYMN-QFIPXVFZSA-N 479.042 5.040 0 40 JKAB Cc1ccccc1OCC(=O)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116415 RRZWQLWKQGVMTL-UHFFFAOYSA-N 453.292 5.289 0 40 JKAB Cc1cccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)NCc2ccccc2)c1 32984568 FSEAKLHCLQMSOG-UHFFFAOYSA-N 476.623 5.479 0 40 JKAB COc1ccc(-c2cc(OCC(=O)Nc3ccc(Br)cc3)c3ccccc3n2)cc1 32985619 AIALSAISWZTHQY-UHFFFAOYSA-N 463.331 5.690 0 40 JKAB CCCCCCOc1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N=C2O)cc1OCC 33642954 DIHVIEIUCQGDME-SILNSSARSA-N 452.576 5.716 0 40 JKAB Cc1oc2ccccc2c1-c1cs/c(=N/S(=O)(=O)c2ccc(Cl)s2)n1C1CCCCC1 33864008 XYUSUBRCOHXARO-ZNTNEXAZSA-N 493.075 6.781 0 40 JKAB CC(C)c1ccc(Nc2c(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nc3ncccn23)cc1 35606444 YUROXFNWLLIKNG-UHFFFAOYSA-N 456.634 7.564 0 40 JKAB COc1ccc(Cl)cc1CN1CCN(c2cc(C(C)(C)C)nc3c(-c4ccccc4)cnn23)CC1 54284480 JQRNULNRFWJFCC-UHFFFAOYSA-N 490.051 5.678 0 40 JKAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN[C@H](c2ccccc2)c2cccs2)cc1 57286242 JUZLAOASUYCTBO-AREMUKBSSA-N 471.582 5.327 0 40 JKAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 57315583 FCZDSUWVSBWBCJ-UHFFFAOYSA-N 497.422 7.895 0 40 JKAB O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2nc(SCc3ccccc3F)sc2c1 59489678 MBUUPRLAURKIKP-UHFFFAOYSA-N 470.550 6.682 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCCCO3)n1C1CC1 64987293 GZBUJRLGUVHUAW-UHFFFAOYSA-N 470.982 5.134 0 40 JKAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1ccc(F)cc1F 67216579 CQIMHYRCWBMLFI-UHFFFAOYSA-N 463.918 5.110 0 40 JKAB Cc1csc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C)n1 72325865 PSSRPCLQVIKGMF-MXWMXRHNSA-N 488.738 5.797 0 40 JKAB biogenic COc1cc(COCC2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc(OC)c1 77191477 BURYQPKGUQXTHK-UHFFFAOYSA-N 452.473 5.183 0 40 JKAB CCOc1ccc2cc([C@H]3CC(c4cccc(C)c4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1 95532184 PSUVBVXXSOEMJW-JOCHJYFZSA-N 465.937 5.138 0 40 JKAB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)Cc5cnoc5C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 95949902 IWGICSHFGAAQJD-GCMVIICMSA-N 493.732 7.663 0 40 JKAB COC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115160 BTPYOHFZTIODJL-QFIPXVFZSA-N 474.509 5.353 0 40 JKAB biogenic Cc1ncc(CN[C@H](CO)Cc2ccccc2)c2cc(-c3cc(=O)oc4cc5c(cc34)CCC5)oc12 96116465 ZNQGUIKJDFHIMZ-QHCPKHFHSA-N 480.564 5.092 0 40 JKAB biogenic COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)ccc1OC(C)C 96222336 ALGPHAIKNIWTIU-FQEVSTJZSA-N 472.493 5.402 0 40 JKAB biogenic O=C1/C(=C/c2ccc(Br)cc2)S[C@@]2(C(=O)Nc3ccccc32)N1c1ccc(O)cc1 96318891 WTZGULMYDPJTHN-BXDIUNCMSA-N 479.355 5.081 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102077034 GEGJQTMGEAKWLA-XXVOEFFYSA-N 476.532 5.289 0 40 JKAB COc1cc(OC)c([C@@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1OC 102661771 MSDUTLBKUOSLEA-HSZRJFAPSA-N 478.574 5.268 0 40 JKAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@H]1c1ccc(OCc2ccc(C)cc2)cc1 105093654 OKJPQOMDKPGRSU-DEOSSOPVSA-N 479.001 5.331 0 40 JKAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccccc2Cl)C1=O 106683795 SWAOFMOYAKLEKZ-HAHDFKILSA-N 451.975 6.909 0 40 JKAB CCOc1cc(CNc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Cl)cc1Cl 106971810 BNYNEHULZMZTRU-UHFFFAOYSA-N 471.211 7.890 0 40 JKAB Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1Cl 136519512 JIVWCXVJEPEHHK-STPMEKMUSA-N 451.953 6.072 0 40 JKAB CCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C1=O 205691071 KRDXQKBHDSEINP-KEBDBYFISA-N 472.925 5.082 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)C)cc1 222484097 LYDWQHIMPDPWPO-HHHXNRCGSA-N 477.048 5.782 0 40 JKAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Br)c(OC(C)C)c(OC)c3)N21 222658710 ASPSPHQOTUUQLD-CWFSZBLJSA-N 476.440 5.619 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 222725623 IUEWSFYLTXFZAP-VWLOTQADSA-N 499.438 5.539 0 40 JKAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 222734033 OOICWKZFPAISQH-LBPRGKRZSA-N 494.271 5.697 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 222787299 PIMMXFVKGZCHNL-DEOSSOPVSA-N 499.438 5.375 0 40 JKAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222929013 ZNLJALRBKGMYNB-KRWDZBQOSA-N 465.421 5.321 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 223008222 ZINFABMCWLIKEJ-AWEZNQCLSA-N 455.813 5.521 0 40 JKAB CC(C)OCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223068892 IMBRWWCJUFMRDY-LJAQVGFWSA-N 486.656 5.191 0 40 JKAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)CCCC2 223092401 LCNXPWYZWPXBED-RUZDIDTESA-N 489.081 5.028 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 223221793 TWHXAJZDFKPOSQ-HHHXNRCGSA-N 474.670 5.313 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 223297606 LVJBAMGYMHUQJR-YWEHKCAJSA-N 486.656 5.545 0 40 JKAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 223471763 PRQRRCDGJBIBQP-GOSISDBHSA-N 463.043 5.164 0 40 JKAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1Cc1ccncc1 223513447 HEKGXOJDUDDZNW-DHIUTWEWSA-N 481.408 6.216 0 40 JKAB CCCC[C@@H](CC)CNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1 223595291 SAHFPFWULNOZHY-LJQANCHMSA-N 481.058 5.185 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 223753230 YBEKDRQXXQYSAG-KRWDZBQOSA-N 479.473 5.703 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 223967414 HIJFXPZEZWLMER-SFHVURJKSA-N 493.500 6.093 0 40 JKAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC1CCCC1 223975031 BEAKKOSYHLJDQI-SFHVURJKSA-N 491.459 5.972 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223987881 MJYNVEKLFGXFPB-DNQXCXABSA-N 489.004 5.056 0 40 JKAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 223990613 PMQUFKAXJONCBP-DQEYMECFSA-N 498.564 5.175 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 224012692 OCMMCVDTNYRAAK-OAHLLOKOSA-N 467.824 5.665 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 224245450 VGOIVNDKSAGSFE-KRWDZBQOSA-N 467.462 5.416 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 224349400 PYQJFKHVHCISOC-JWQCQUIFSA-N 494.447 7.388 0 40 JKAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@H](C)C(=O)NC2CCCCC2)c1 224724410 VFLZIBCQMKKRDJ-HSZRJFAPSA-N 450.623 5.165 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 224811244 GJECPACHPKDDRC-QHCPKHFHSA-N 495.516 6.115 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 224911400 KJKOKZJCTCAEON-QHCPKHFHSA-N 477.070 5.161 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224975854 POXLQYSJRFJPEK-KRWDZBQOSA-N 479.448 5.613 0 40 JKAB COc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225127736 AQIWRKMPLKKCHK-SANMLTNESA-N 479.020 5.056 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Cl 225188746 AHVVRDYFABOGBP-QFIPXVFZSA-N 495.422 5.768 0 40 JKAB O=C(O)C[C@H](NC(=S)Nc1nccc(-c2cccs2)n1)c1ccc(Cl)cc1Cl 225221282 JSAGMBGUTOYYBE-AWEZNQCLSA-N 453.376 5.014 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 225309063 IDBBYQDPBSDVCD-HXUWFJFHSA-N 487.880 6.073 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 225309857 LLHBVEASBROKKN-QFIPXVFZSA-N 481.489 6.118 0 40 JKAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1nccs1 225337404 OCNSAHFTKBRIMR-RPWUZVMVSA-N 489.670 5.910 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 225399510 SIUNBWDZAUPKLH-AREMUKBSSA-N 481.011 5.578 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)cc1C 225513004 UHIFMUWGFMEBFD-RRPNLBNLSA-N 481.625 5.100 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 225514872 PMCCZOFNCVNIOI-AREMUKBSSA-N 481.011 5.578 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 225544066 DZKAFIRYPRCLCW-HYBUGGRVSA-N 459.030 5.530 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 225743512 KLUTYYCBVGGVHU-OPAMFIHVSA-N 499.479 6.088 0 40 JKAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC 225763325 VLTJIGITPGAMII-RUZDIDTESA-N 479.602 5.006 0 40 JKAB COc1ccc(SCCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 225803595 GHEPCMPHJIAOAF-UHFFFAOYSA-N 492.710 6.693 0 40 JKAB COc1cc(/C=C/c2nnc(N)o2)cc(Br)c1OCc1ccc(Cl)cc1Cl 226338524 ZGIAXTZBHLNVQS-GORDUTHDSA-N 471.138 5.479 0 40 JKAB Cc1ncsc1-c1ncccc1C(=O)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257204356 AUDMFEULDRSHHB-SFHVURJKSA-N 462.550 5.251 0 40 JKAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(C(C)(C)C)cc2OCC(=O)O)C1 257260972 LFHKLUDEBDYCHK-ZEVJAHDQSA-N 473.997 5.589 0 40 JKAB Cc1cc(C)cc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)cc2)S(C)(=O)=O)c1 260943128 UEMZDYKBOFNPQN-OAQYLSRUSA-N 476.642 5.249 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl 408561536 JHVWVEKATYRGFY-UHFFFAOYSA-N 479.042 5.400 0 40 JKAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)cc1OC 408574827 DVRBGVNHKQSKNK-UHFFFAOYSA-N 480.564 5.596 0 40 JKAB O=C(CSc1nc(O)c2c3c(sc2n1)CCCC3)Nc1ccc(Br)c(Cl)c1 408595546 JUMOJCIVLGGLND-UHFFFAOYSA-N 484.828 5.422 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)Cc2ccc(Cl)cc2)c(C)c1 408603600 BVXGWAYJGZKEOV-UHFFFAOYSA-N 491.097 5.685 0 40 JKAB COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(OC)c(OC)c2)cc1 408627877 QSYBADKVEIJAEV-UHFFFAOYSA-N 482.385 5.415 0 40 JKAB CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2ccc(Oc3cccc(C)c3C)cc2)CC1=O 408640247 IESJJXMFGGWSLR-HSZRJFAPSA-N 456.586 6.212 0 40 JKAB Cc1c(NC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)ccc(Br)c1Cl 408640550 JGOBEPLJZVXDDT-HNNXBMFYSA-N 457.755 5.556 0 40 JKAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)CC2=O)cc1 408643340 RHKUILXRPXLAFZ-SFHVURJKSA-N 479.374 5.795 0 40 JKAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3ccccc3C)cc2)cc1 408644783 HKMPKLPLMSTWRN-UHFFFAOYSA-N 476.529 5.087 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)c1 408656852 JIQFDUUEXLUHLO-JOCHJYFZSA-N 486.568 5.247 0 40 JKAB O=C(Nc1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1)[C@H]1CCCC[C@H]1C(=O)O 408748982 DDDFPLVSWYNGBC-JKSUJKDBSA-N 495.453 6.725 0 40 JKAB CCc1nnc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)s1 408750204 LMXTWXNTPIASNL-UHFFFAOYSA-N 490.035 5.347 0 40 JKAB O=C1N[C](Nc2ccccc2F)S/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408820466 XWYZXSORPKECNO-UHFFFAOYSA-N 462.957 6.245 0 40 JKAB O=C1[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 408917771 AZMSBNIIYKAMQS-YQORSWRPSA-N 488.292 6.106 0 40 JKAB Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 408923854 HKEDNLMOHAVGQQ-UHFFFAOYSA-N 465.358 5.120 0 40 JKAB O=C(Nc1cccc(Br)c1)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 408976858 GUIZNICGWOOKOB-UHFFFAOYSA-N 482.341 5.769 0 40 JKAB COc1cccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 409004758 QUMKISVIIHYUSC-UHFFFAOYSA-N 493.412 5.140 0 40 JKAB CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)N(C)C1=S 409040259 SRVNNBPWZQIPQC-MFOYZWKCSA-N 451.375 5.001 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Cl)cc(Cl)c1OCc1cccc2ccccc12 409110272 ARRQZGVQFQJPPN-UHFFFAOYSA-N 456.800 8.300 0 40 JKAB CC(C)CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Br)cc2)c2ccccc21 409110462 WGKPIXYYLXVBKN-HAHDFKILSA-N 462.387 6.571 0 40 JKAB CCCc1sc2nc(SCc3cccc4ccccc34)n(-c3ccc(F)cc3)c(=O)c2c1C 409120346 VMIAVXUZSORWMS-UHFFFAOYSA-N 474.626 7.293 0 40 JKAB O=C1S/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C(=O)N1CCCc1ccccc1 409138759 HRSABCLDOKHQJL-HMMYKYKNSA-N 472.056 7.222 0 40 JKAB CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1Cl 409167525 IZPURVIHWCWXOZ-UHFFFAOYSA-N 495.520 6.858 0 40 JKAB Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2)cc1 409174304 RMQZWMBDZLGKQK-LJAQVGFWSA-N 498.600 6.058 0 40 JKAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1cc(Cl)c(Cl)cc1Cl 409190091 WERAOSYVWUTYNL-UHFFFAOYSA-N 499.803 5.143 0 40 JKAB COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCc1ccccc1 409201611 MZRRTRSRQMLABI-LPYMAVHISA-N 451.931 6.169 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Cl)c1OC 409238619 FCBAQANYLHGRTP-LICLKQGHSA-N 481.357 5.076 0 40 JKAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409265649 NEUCIGAGCRUDBH-ISAVSCMOSA-N 462.515 7.254 0 40 JKAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1cccc2ccccc12 409314072 FAKZCBKSZVQLKW-UHFFFAOYSA-N 480.973 5.690 0 40 JKAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 409361888 QGKVODRPQMFPOQ-UHFFFAOYSA-N 467.447 5.595 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OCC(C)C 409363728 URMOIDMOCPVEPT-UUYOSTAYSA-N 468.575 5.022 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1OC(C)C 409374696 WWLIMPKAOIGIEJ-LPYMAVHISA-N 482.602 5.473 0 40 JKAB CCOc1cc(CNc2cccc(Cl)c2C)ccc1OCC(=O)Nc1ccc(Cl)cc1 409377199 FOUBRPXBKRSQQR-UHFFFAOYSA-N 459.373 6.330 0 40 JKAB Cc1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1Cl 409379151 UXOOWUPQGXZJBV-UCQKPKSFSA-N 492.000 5.060 0 40 JKAB CCN1CCCCN(C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562446 UPSIUOSBOWHNSH-VPUSJEBWSA-N 476.661 6.072 0 40 JKAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C[C@H]2C[C@@H]1Oc1cnccn1 2332242815 SFJREWUINKXWHG-PJTSNVSCSA-N 474.008 5.319 0 40 JKAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)N(Cc1ccccc1)Cc1ccccc1 673807 IMRLZDBUOAJSTQ-UKILVPOCSA-N 490.529 6.386 0 40 JKAB Cc1ccccc1NC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C)cc3C2=O)cc1 829496 NZLHSPLJQQCPIQ-UHFFFAOYSA-N 489.531 5.609 0 40 JKAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1 976626 LUSZJYZANNCMDL-UHFFFAOYSA-N 450.951 5.333 0 40 JKAB CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3n2)cc1 989806 PPNZOYGCWJUJJK-UHFFFAOYSA-N 458.905 5.985 0 40 JKAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327357 GXOYODGKAYPABI-UHFFFAOYSA-N 461.949 5.733 0 40 JKAB COc1cccc(Cn2cnc3c(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c(C)c(C)cc32)c1 1391910 KBCKAAAJMJOIPO-UHFFFAOYSA-N 489.519 5.530 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)n(-c3nc(-c4cccc(OC(C)=O)c4)cs3)n2)c(OC)c1 1413627 KNEYSSQYCBYACS-UHFFFAOYSA-N 489.475 5.624 0 40 JKAB Cc1cc(C)nc(SC2=C(Nc3ccc(C)c(Cl)c3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)n1 1785690 YHSZWXOHZSWGNS-UHFFFAOYSA-N 499.423 5.693 0 40 JKAB CCCCCCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1)N(C(C)=O)c1ccccc1-2 2104356 GCYXRHLRJGHOEG-DEOSSOPVSA-N 464.591 5.664 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccccc2Cl)n(CCc2ccccc2)c2nc3ccccc3nc12 2277635 YREMFVIWLOQOTC-UHFFFAOYSA-N 498.970 5.910 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1Cl)c1ccc(Br)cc1 2297973 RAOYLSAFGPIMDF-UHFFFAOYSA-N 489.782 5.590 0 40 JKAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccccc2)s1 2403129 CRDHZYXJLMTPHU-LJQANCHMSA-N 451.935 5.246 0 40 JKAB CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc(O)c3)sc2c1 2432631 SSRUCGNYPMXJKO-QFIPXVFZSA-N 498.516 5.035 0 40 JKAB COC(=O)c1c(N[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2678293 RBYFMGJTEBIQSP-SFHVURJKSA-N 496.243 5.605 0 40 JKAB COc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c([nH]c4ccccc43)c2=O)c1 2720754 WRJHTWLTDSGLER-UHFFFAOYSA-N 490.972 5.260 0 40 JKAB O=C(c1sc2ccccc2c1Cl)N1c2ccnn2[C@H](C(F)(F)F)C[C@H]1c1ccccc1 2785858 OJMKWLVUHFONCS-RDJZCZTQSA-N 461.896 6.646 0 40 JKAB COc1ccc2c(c1)[C@H]1NC(=S)N(c3ccccc3)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1 2962706 XXMGXVWUXWKDDH-FBLLAGFSSA-N 479.989 5.148 0 40 JKAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4)c3N2)cc1OC 3012531 GHWHZIZCZBYJRH-LPHOPBHVSA-N 480.874 5.466 0 40 JKAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CNCc1ccco1 3210362 UQRQZTHZLXLZEK-UHFFFAOYSA-N 460.555 5.580 0 40 JKAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCC(Cc3ccccc3)CC2)c1C 3215757 JTVSCLRBKZUFAB-UHFFFAOYSA-N 490.669 5.816 0 40 JKAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)COc2ccc3c(C)cc(=O)oc3c2)c2ccccc2)c1 3220479 UALDWRGEBQPRGP-HHHXNRCGSA-N 471.509 5.020 0 40 JKAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccccc1OC(F)F 3221653 JRPQDNYIGYLRHU-UHFFFAOYSA-N 464.497 5.538 0 40 JKAB Cc1c(CSc2nc3ccccc3s2)cc(C(=O)O)cc1CSc1nc2ccccc2s1 3239654 QXSHEFLISUEWNM-UHFFFAOYSA-N 494.688 7.497 0 40 JKAB Cc1ccc(-c2nnc(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c3ccccc23)cc1C 3264054 AQCBJEIXIWVRBB-UHFFFAOYSA-N 463.412 6.547 0 40 JKAB Cc1nc(Oc2ccc(Oc3nc(C)nc4sc5c(c34)CCC5)cc2)c2c3c(sc2n1)CCC3 3270676 ZVMWIEIVJZOQAE-UHFFFAOYSA-N 486.622 6.875 0 40 JKAB CCCCc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nnc2-c2cccs2)cc1 3278924 ZEKASEWFCQQRIN-UHFFFAOYSA-N 488.682 6.558 0 40 JKAB COC(=O)c1ccc([C@H]2c3c(C)nn(-c4ccc(Cl)cc4)c3N=C3C=Cc4ccccc4N32)cc1 3290167 ZPVLFZUIWDQCJW-SANMLTNESA-N 480.955 6.287 0 40 JKAB CCc1cccc(CC)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@H](C(C)(C)CC)C2 3322941 DMXRTKQAPIEYQS-QFIPXVFZSA-N 486.656 6.696 0 40 JKAB Cc1cc(C)cc(N(CCC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 3328012 WANDQEIYVDYJSE-UHFFFAOYSA-N 460.958 5.320 0 40 JKAB CCCCCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(CCC)cc4)coc3c2)cc1 3359445 UXHRFGXVCXAMFW-UHFFFAOYSA-N 486.564 7.326 0 40 JKAB CCc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccccc3c2=O)cc1 3363410 SWMJVKIRFPNFHV-UHFFFAOYSA-N 455.583 5.168 0 40 JKAB O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1ccc(S(=O)(=O)C(F)F)cc1 3449121 MVTFNRQNJJCXGJ-UHFFFAOYSA-N 460.483 5.337 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 3635629 NORADKFZOAXIAO-UHFFFAOYSA-N 451.935 5.250 0 40 JKAB CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2 3871498 ZAKOWWREFLAJOT-INEJIFKHSA-N 472.754 9.060 0 40 JKAB in-man COc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccc(F)cc5c4[C@@H]4CC[C@H](C(C)(C)C)C[C@H]4[C@H]3C2=O)cc1 5941066 YDHGTGZAIIQBKD-KGRUEWCGSA-N 474.576 6.148 0 40 JKAB CCc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 6134877 FMOWJZUBAWCDES-UHFFFAOYSA-N 473.617 6.246 0 40 JKAB Cc1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2-c2ccccc2)cc1 6246594 BOYAJJHPUCSJNU-UHFFFAOYSA-N 483.622 6.097 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1N[C@H](NC(=O)c1cccs1)C(=O)c1ccccc1 6599535 WJOJNICDVAEDCV-QHCPKHFHSA-N 490.606 5.704 0 40 JKAB Cc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)no3)nnc2-c2ccncc2)cc1 8614307 QDIOCIYPFZJUOV-UHFFFAOYSA-N 460.950 5.633 0 40 JKAB COc1cc(C)c(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1OC 8707328 QBJWFVVTGIBALL-UHFFFAOYSA-N 461.949 5.700 0 40 JKAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)c1 8831752 WNWAMJDVHXYYHX-UHFFFAOYSA-N 460.043 5.882 0 40 JKAB CCOC(=O)c1c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)sc2c1CCCC2 8832932 MBZQRZKKIDAXAD-UHFFFAOYSA-N 494.638 5.509 0 40 JKAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)c(F)c1F 8835292 KSIPMEHFRIGHEH-UHFFFAOYSA-N 489.450 5.495 0 40 JKAB CC(=O)N(c1nc(CSc2nnc(C3CC3)n2-c2ccccc2)cs1)c1ccc(C)cc1C 8901777 CXGJGYOCOCATFI-UHFFFAOYSA-N 475.643 6.195 0 40 JKAB CC1(C)[C@H](N(O)C(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1CCc1ccc(F)cc1 8926402 MAJDXZFDJZFRNL-QHCPKHFHSA-N 462.525 5.338 0 40 JKAB CCCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccc(Cl)cc1 9139647 YFGPGIALOCWTSC-UHFFFAOYSA-N 479.831 5.810 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc(Cl)c1OCC 9232632 XFVSFENSRIGTMF-VCHYOVAHSA-N 486.804 6.681 0 40 JKAB Cc1cc(C)c(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)c(C)c1 9238065 YCWVJUWLEGMBEQ-DHIUTWEWSA-N 490.032 5.922 0 40 JKAB Cc1noc(C)c1COc1cccc(C(=O)O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 9284755 XVOYVOKEYLWAEU-CQSZACIVSA-N 496.869 5.727 0 40 JKAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5cccc(C)c5)nc4c32)cc1OC 9288899 OTCWMRKLTMOKBF-QHCPKHFHSA-N 466.497 5.108 0 40 JKAB Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)c(Cl)c1 9293459 QSFQZOGHCVJBDV-FCHUYYIVSA-N 482.758 5.846 0 40 JKAB COc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccncc2)cc1 9296245 ALUHSDBYNVXFPY-UHFFFAOYSA-N 453.365 5.393 0 40 JKAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2cccc(F)c2)cc1 9307529 PHFYIOSCMBDBEU-UHFFFAOYSA-N 455.942 5.940 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)c(OC)c1 9308891 STVDCSFZYLRWDF-UHFFFAOYSA-N 474.586 5.299 0 40 JKAB Cc1nn2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)cc(C(C)(C)C)nc2c1-c1ccccc1 9346169 DAWMQKNYHWJRFC-UHFFFAOYSA-N 498.574 6.752 0 40 JKAB COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cc4ccccc4)cc3)s2)cc1 9364690 VWXJFZOYXMJCKP-UHFFFAOYSA-N 490.610 5.121 0 40 JKAB Fc1ccc([C@@H]2c3cccn3CCN2C(=S)Nc2ccc(I)cc2)cc1 9391118 FFIMRQBZKLNXAT-LJQANCHMSA-N 477.346 5.034 0 40 JKAB Oc1cc(OCc2cccc(Cl)c2)ccc1-c1ncncc1-c1ccc(Br)cc1 9409919 GMJKCMILLOPPKG-UHFFFAOYSA-N 467.750 6.511 0 40 JKAB biogenic COc1ccc(/N=c2\cc(-c3ccc(OC)c(OC)c3)oc3ccc(Br)cc23)cc1 9410351 SYOUMQFJZCFBNF-LHLOQNFPSA-N 466.331 6.121 0 40 JKAB Cc1ccc(-n2nc(C)c3c2N=C(O)CS[C@H]3c2ccc(OCc3ccccc3)cc2)cc1 9479141 PYAKJZJTEQVERX-SANMLTNESA-N 455.583 6.492 0 40 JKAB COc1cc(NC(=O)C2(c3ccccc3)CCCC2)ccc1NC(=O)c1cc2ccccc2o1 9482493 JOCRNOFLSPYURH-UHFFFAOYSA-N 454.526 6.144 0 40 JKAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(=O)NC[C@@H]2CCCO2)c(C)c1 9491398 LUVNGIXUGCUEEM-QHCPKHFHSA-N 486.641 5.015 0 40 JKAB Cc1ccc2sc(N(Cc3ccccc3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc2c1C 9542413 GQDFPAVFFFWWKU-UHFFFAOYSA-N 450.585 5.164 0 40 JKAB C[C@H](Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(=O)N1CCc2ccccc21 9644370 JUWSINUHDMYKIN-OALUTQOASA-N 479.625 5.023 0 40 JKAB CCc1ccc(S(=O)(=O)c2cn(Cc3ccc(Cl)cc3)c3cc(OC)c(OC)cc3c2=O)cc1 9859079 GGVGEWKCRGAZRG-UHFFFAOYSA-N 498.000 5.116 0 40 JKAB CCc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)c1 9908928 MUZJEIQMRJHODJ-UHFFFAOYSA-N 469.979 5.131 0 40 JKAB CCOC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccco4)c3c2N)cc1 9910442 PZSSBALWZLKSCT-UHFFFAOYSA-N 497.576 6.543 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(Cl)nc(Cl)c3)ccc2C)c(C)c1 9957240 VKYAUIUAAYLPLO-UHFFFAOYSA-N 464.374 5.367 0 40 JKAB Cc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccn2)c2nc3ccc(C)cc3s2)cc1 10218641 FVAWSLNISWGDKH-UHFFFAOYSA-N 479.627 5.095 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccccc3-c3ccccc3)cc2)S(C)(=O)=O)c1 10332138 HMYUWRVHVYERJZ-UHFFFAOYSA-N 470.594 5.881 0 40 JKAB COc1ccccc1CCNC(=O)Cc1c(C)c2c(cc(C)c3c(C(C)(C)C)coc32)oc1=O 11867449 UWLSIHZVDNFYOE-UHFFFAOYSA-N 461.558 5.364 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 12137453 SKFUQGQNOMLHST-DEOSSOPVSA-N 452.576 5.209 0 40 JKAB Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)c(Cl)c1 12192691 UBIJPCPNFVCINS-IRLDBZIGSA-N 474.185 6.998 0 40 JKAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CCc1nnc(-c2cccc(C(F)(F)F)c2)o1 12229291 NDBICIOUXGMMSY-UHFFFAOYSA-N 487.400 6.134 0 40 JKAB CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1CC 12623608 SUGIEOOEFQANJM-UHFFFAOYSA-N 459.590 5.536 0 40 JKAB O=C(CCSCc1cn2ccccc2n1)NCc1ccc(-c2ccc(Br)cc2)o1 12628820 DBYTWFZPAMZCSC-UHFFFAOYSA-N 470.392 5.297 0 40 JKAB COc1ccc(Cc2nnc(SCc3cccc(C(F)(F)F)c3)n2C2CCCCC2)cc1OC 12660633 ZQTURXUMONVCOJ-UHFFFAOYSA-N 491.579 6.702 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)C(=O)NC3CCCCC3)cc2c1 12707083 NTZPZGAEXGDRPE-UHFFFAOYSA-N 491.632 5.195 0 40 JKAB O=C(NC1CC1)c1ccc(CN(Cc2ccco2)C(=O)COc2ccccc2Cc2ccccc2)cc1 12817436 BIWASPXFWXVVSH-UHFFFAOYSA-N 494.591 5.370 0 40 JKAB CCCCc1cc(=O)oc2c(C)c(OC(=O)C3CCN(C(=O)OCc4ccccc4)CC3)ccc12 12873908 NHBAVVLLBZHZQU-UHFFFAOYSA-N 477.557 5.398 0 40 JKAB biogenic COc1cc2c(cc1OC)C1=NC(=O)[C@@H](Cc3ccccc3)N1C(SC/C=C/c1ccccc1)=N2 12951536 WKTVQIFRBPRZJB-VTJDKEBTSA-N 483.593 5.352 0 40 JKAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2ccccc2C)C(=O)c2ccco2)cc1 13025466 XEIKGDHFIYAVPH-MHZLTWQESA-N 474.601 5.472 0 40 JKAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccccc1Cl)Cc1cc2cc(C)ccc2[nH]c1=O 13494900 KVAWHFAKDWBJGQ-RUZDIDTESA-N 491.039 5.745 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(Cl)cc2)c1 13497963 ZOBBFRKXTCZFCE-RUZDIDTESA-N 483.033 5.786 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500100 HURNFULKJYIVMN-DEOSSOPVSA-N 462.642 5.614 0 40 JKAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13501089 DCKNWMCSMIFRKK-SANMLTNESA-N 484.648 5.466 0 40 JKAB CCCCc1nc2cc(NC(=O)Nc3ccc(Cl)cc3)c(C)nc2n1Cc1ccccc1Cl 13509706 METOYLTXRUDNDN-UHFFFAOYSA-N 482.415 7.081 0 40 JKAB C[C@@H]1CCc2c(C(=O)OCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)csc2C1 13524989 BIIYPOUTCSLTPN-VFNWGFHPSA-N 482.989 5.654 0 40 JKAB CN(c1ccc2sc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2c1)S(C)(=O)=O 13609772 ZKFZUMOFMWCTKS-UHFFFAOYSA-N 452.557 5.342 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3cccc(Cl)c3)c2)cc1 13628775 JGTSOWPKYORLLQ-UHFFFAOYSA-N 466.006 6.017 0 40 JKAB COc1cc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc(OC)c1OC 13759507 NXUVBEOXAOHUOY-RLWLMLJZSA-N 464.949 5.917 0 40 JKAB C[C@H](CCc1ccccc1)N1C(=O)C2=C(CCCC2)[C@@H]1OC1CCN(Cc2ccccc2)CC1 13896774 AXGWTWRIKVAAQZ-DJUQAAIZSA-N 458.646 5.728 0 40 JKAB Cc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 14153825 PKTXZSPVIRARBA-UHFFFAOYSA-N 497.831 5.467 0 40 JKAB CCc1cccc(CC)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 14153931 SVBDFKUDOPOWCW-UHFFFAOYSA-N 456.995 5.826 0 40 JKAB Cc1cc2c3c(c1)[C@@]1(NCCc4c1[nH]c1ccccc41)C(=O)N3C1(CCCCCC1)CC2(C)C 14162408 KCTCKOKFTBTJBQ-PMERELPUSA-N 453.630 5.987 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc(C(C)C)cc1 14274308 XHCPGFQWJBWHRA-UHFFFAOYSA-N 486.229 5.470 0 40 JKAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3O)nc2c1 14274638 URUDVQYJLOKDIE-UHFFFAOYSA-N 487.968 6.442 0 40 JKAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccc2c(Cl)cccc12 14276284 MAAPSRJNACEVOU-UHFFFAOYSA-N 477.939 6.239 0 40 JKAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N2c4c3cccc4[C@@](C)(c3ccccc3)CC2(C)C)c1 14671817 YILFWOLZHCMRKA-IHLOFXLRSA-N 482.649 6.071 0 40 JKAB Cc1ccc(Sc2cnc(SCc3cccc(C)c3)nc2C(=O)Nc2ncc(C)s2)cc1 15860646 RKBGWGHWLXMOKT-UHFFFAOYSA-N 478.668 6.554 0 40 JKAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC)cc12 15880516 YUGPIJSPYDJLNS-UHFFFAOYSA-N 491.496 5.173 0 40 JKAB biogenic FC(F)Oc1ccc(-c2cs/c(=N\c3ccc(SC(F)F)cc3)n2C[C@@H]2CCCO2)cc1 15912953 QMCBICPRFZSWIB-UMNLNUJHSA-N 484.540 6.544 0 40 JKAB CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccco4)c(OC)c2)N3)C1 15946242 DRDDXOWKHJZZKN-MWTRTKDXSA-N 494.613 6.539 0 40 JKAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cc(Cl)ccc1Cl 16476668 MOJNHOZPOIPWLR-UHFFFAOYSA-N 454.357 5.208 0 40 JKAB COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nc(C)nc2sc3c(c12)CCC3 16756558 QXEMTEHITYVLIE-UHFFFAOYSA-N 495.651 5.734 0 40 JKAB O=C(Cn1nc(COc2ccccc2)n(Cc2ccccc2)c1=S)c1ccc(OC(F)F)cc1 16769003 MTTSVQODFWBNQQ-UHFFFAOYSA-N 481.524 5.526 0 40 JKAB CC(=O)N1CCc2c(sc(NC(=O)c3ccc4ccccc4c3)c2-c2nc3ccccc3s2)C1 16890384 YVYBUPHSARHDJQ-UHFFFAOYSA-N 483.618 6.335 0 40 JKAB COc1ccc(NC(=O)Cn2c(-c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1Cl 19996475 SZFJVCFFFYHFIO-UHFFFAOYSA-N 479.989 5.305 0 40 JKAB COc1ccc(CN(Cc2ccccc2Cl)[C@H](c2cccs2)c2nnnn2C(C)(C)C)cc1 20098705 FWAVNMSJILAHAS-HSZRJFAPSA-N 482.053 5.943 0 40 JKAB O=C(c1ccc(OCCc2ccccc2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20347266 JEQMBAAZCNVBPN-UHFFFAOYSA-N 476.620 5.856 0 40 JKAB Cc1ccc([C@H](NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c2ccccc2)cc1 20453929 XSJVEPYNRXRUJL-VEEOACQBSA-N 492.644 6.289 0 40 JKAB CCc1nn2c(C)c(C(=O)Nc3cc(Cl)ccc3OC)nnc2c1-c1cccc2ccccc12 20672823 DIJUEDPZKCGPMN-UHFFFAOYSA-N 471.948 5.730 0 40 JKAB CCCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3OC)nc2s1 20983066 RRUUDYLDAPOLTE-UHFFFAOYSA-N 480.615 5.047 0 40 JKAB COc1ccc(-c2noc(CSc3nnc(-c4cccnc4)n3[C@H]3CCCC[C@H]3C)n2)cc1OC 21275067 MGBRXMLVFSRRKT-APWZRJJASA-N 492.605 5.451 0 40 JKAB O=C(CCc1nc(CSc2nc3ccccc3s2)no1)Nc1ccc(C(F)(F)F)cc1 21721714 XYASFXYWZIEBKC-UHFFFAOYSA-N 464.494 5.562 0 40 JKAB Cc1cc(NC(=S)NC(=O)c2cccc(Br)c2)cc(-c2nc3ccccc3o2)c1O 22739154 AFAJGBDYBPDLMU-UHFFFAOYSA-N 482.359 5.398 0 40 JKAB Cc1ccc([P@](=NS(=O)(=O)c2ccc3ccccc3c2)(Oc2ccccc2)C(C)(C)C)o1 25514012 PWMQPBMDOIVFBG-HKBQPEDESA-N 467.527 6.749 0 40 JKAB CSc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1C(=O)N1CCCCCC1 26119670 ZIQJHJQTHNKXHI-UHFFFAOYSA-N 454.617 5.379 0 40 JKAB Cc1ccc(/C=C/C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 27020331 ZVXWLTJDYCBYAK-UQNNOOFXSA-N 494.378 5.698 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)no2)cc1C 27580469 LQKYRFOPNOZKGF-UHFFFAOYSA-N 468.484 6.635 0 40 JKAB O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 27995496 MCUJLZSSLFMRAO-QGZVFWFLSA-N 482.360 5.222 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1nc(-c2ccco2)no1 29738975 FUADVSVIAONLTF-CYBMUJFWSA-N 453.911 5.736 0 40 JKAB O=C(O)c1sc2c(c1-c1ccccc1)N=C(O)C[C@@]21C(=O)Nc2ccc(Br)cc21 32069795 NMQPUMMZPYRIDF-NRFANRHFSA-N 469.316 5.106 0 40 JKAB O=C(Nc1ccc(Br)cc1Br)c1cc(-c2cccnc2)nc2ccccc12 32092680 GRYRRZRPDPHPCS-UHFFFAOYSA-N 483.163 6.074 0 40 JKAB O=C(Cc1ccccc1)NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 32112084 ZKEYTTSXZXAISB-UHFFFAOYSA-N 471.969 6.357 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)Nc3ccccc3C)cc2s1 33018287 CQXVWSHZSDFBPP-UHFFFAOYSA-N 462.600 6.288 0 40 JKAB CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3ccccc3Cl)nc2c1 33074194 IMGDVAMANMEZOW-UHFFFAOYSA-N 492.044 5.725 0 40 JKAB C=CCc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(OC)c1OCc1ccccc1F 35132228 WMCPACFYCRLVJK-FYJGNVAPSA-N 490.487 5.237 0 40 JKAB COc1ccc([C@H]2[C@@H](c3ccccc3)N[C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 35188539 CJXWPNYKOJPDKE-LBFZIJHGSA-N 479.623 7.831 0 40 JKAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)c2ccccc2)n1C 35362900 HOKKDOAPNIREJI-LJQANCHMSA-N 491.444 5.614 0 40 JKAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N[C@H]1CCC[C@H](C)[C@@H]1C 35544427 JQTUDHGRHRNGGP-HOIFWPIMSA-N 464.993 5.961 0 40 JKAB CC[C@@H](NC(=O)c1cccc(NC(=O)c2ccc3[nH]cnc3c2)c1)c1ccccc1OC(F)F 40158615 DQNJYCUSVKWBRT-LJQANCHMSA-N 464.472 5.298 0 40 JKAB CCc1ccc(-c2noc(-c3ccc(CS(=O)(=O)c4ccc(CC(C)C)cc4)o3)n2)cc1 49001754 YCPXSRHZUOFMAP-UHFFFAOYSA-N 450.560 5.731 0 40 JKAB COc1cccc(C(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(C(C)C)cc4)c3)cc2)c1 49422073 JJPUIXHQDYSRTF-UHFFFAOYSA-N 468.557 5.568 0 40 JKAB Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)c1C 57487832 TZNIDQOFUPOYLT-UHFFFAOYSA-N 455.992 5.448 0 40 JKAB CCCCn1c(SCC(=O)Nc2c(C)cccc2C)nc2c(-c3ccccc3)c[nH]c2c1=O 57523004 VZVDXOMZRAIHBW-UHFFFAOYSA-N 460.603 5.539 0 40 JKAB Cc1noc(C)c1CSc1ccccc1C(=O)Nc1ccc(N[C@H](C)c2ccccc2)cc1 58190629 OJMYCQUHRREEIG-GOSISDBHSA-N 457.599 7.009 0 40 JKAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1 59294489 LKVUHUPAQMYRHL-UHFFFAOYSA-N 485.565 5.546 0 40 JKAB O=C(c1ccc(Br)o1)N1N=C(c2cccs2)C[C@H]1c1ccc2nccnc2c1 60101635 VUXHDYHWXOENOS-INIZCTEOSA-N 453.321 5.038 0 40 JKAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccsc3c2=O)c1 67216886 PMJCGWIVOHNQKO-UHFFFAOYSA-N 489.544 5.814 0 40 JKAB CCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C(C)C)cc3)n2)cc1 67245166 NULCSPVAMNIGDV-UHFFFAOYSA-N 483.615 5.812 0 40 JKAB CC(C)(C)c1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1 67259395 MUULEKKRLKPXAB-UHFFFAOYSA-N 458.583 5.763 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@H]2C1 70691641 MQMIKMFVYXKKQY-ZRINTYONSA-N 456.667 6.285 0 40 JKAB biogenic COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3cccc(OC)c3)C2)cc1 79112547 NTITVWKAFOMIRX-IBGZPJMESA-N 455.308 5.051 0 40 JKAB CCOP(=O)(OCC)[C@@](NC(=O)OCc1ccccc1)(c1c(C)[nH]c2ccccc12)C(F)(F)F 95221352 JVSIRIYGOMCHKF-QFIPXVFZSA-N 498.438 6.384 0 40 JKAB CC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccccc1F 95945897 ODAJYCSCFQDTAZ-HSZRJFAPSA-N 459.908 5.685 0 40 JKAB O[C@H](CN1CCN([C@@H]2c3ccccc3CSc3ccccc32)CC1)c1ccc(Cl)cc1 96251413 OUUZYWUMQUOBSM-AOYPEHQESA-N 451.035 5.386 0 40 JKAB COc1cccc(NC(=O)[C@H](C)SC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)c1 96506613 GBLIRQRVNITLRH-BDFKGGEMSA-N 475.545 5.338 0 40 JKAB COc1ccc2o/c(=N\c3ccc(-c4ccccc4)cc3)c(C3=NCc4ccccc4N3)cc2c1 98212101 QHXQMKWNPKOYMB-GCUVURNUSA-N 457.533 6.713 0 40 JKAB Cc1nn(-c2ccccc2)c2nc(-c3ccc(N(C)C)cc3)c3c(c12)[C@H](C(C)(C)C)CCC3=O 100998633 IDZJPQADIDUUAC-JOCHJYFZSA-N 452.602 6.568 0 40 JKAB Cc1cc(N2C(=S)N[C@H]3C[C@@]2(C)Oc2ccc(Br)cc23)ccc1Br 101092439 RHHYPFITHNQULJ-MAUKXSAKSA-N 468.214 5.455 0 40 JKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccc(Cl)cc1 102695853 KWRCYCMVQGXSCO-DZXSTVKWSA-N 499.072 8.479 0 40 JKAB O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1cccc(F)c1 104082650 UTCYFHTZJRINDC-OLILMLBXSA-N 484.527 6.241 0 40 JKAB CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@H]3[C@H]4OC(=O)[C@]3(CCC4(C)C)CC[C@]21C 105367683 BVJDDPRBYGBPKD-ULIZCACNSA-N 456.711 6.764 0 40 JKAB O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1sc2cc(Cl)ccc2c1Cl 108006672 OWBZNFVTDREHDP-UHFFFAOYSA-N 473.768 7.922 0 40 JKAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1ccc(Cl)cc1 205781632 MIRGYLVKOPHTJU-CIAFOILYSA-N 489.977 5.306 0 40 JKAB CC(C)n1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)c2ccccc21 215202988 PYNCAQISLKOMNW-ODCIPOBUSA-N 454.935 5.841 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 222552911 HGHDBHGKJSLSBQ-CYFREDJKSA-N 491.097 5.943 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 222565515 RYILWDHBPREAIT-AUSIDOKSSA-N 461.071 5.338 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222591026 MNEFMXSCPDORPB-QHCPKHFHSA-N 473.375 5.061 0 40 JKAB C[C@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(F)cc3Br)o2)S1 222633144 LPGZSQZZXOFPPQ-KNMUDHKVSA-N 458.356 5.833 0 40 JKAB COc1ccccc1N(CCCC(=O)Nc1ccc(CSc2ccccc2)cc1)S(C)(=O)=O 222926549 UTXSSPCEACNSBI-UHFFFAOYSA-N 484.643 5.172 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222986750 CAQAFPYMVGMCES-GOSISDBHSA-N 495.516 6.175 0 40 JKAB CCc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 223017089 KCYHRLZIXCDZPT-KRWDZBQOSA-N 463.449 5.820 0 40 JKAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)c(Br)c1 223245184 UYGPESWMJXWBDM-PKTZIBPZSA-N 499.478 5.337 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1C(C)C 223331268 DSNDHZUZUYDOSC-SFHVURJKSA-N 493.069 5.059 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 223688608 UNILNSFQALIWFM-QDPGVEIFSA-N 474.620 5.540 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 223838410 VICFRVNRSXCWSJ-NRFANRHFSA-N 469.840 5.913 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 224002017 OYCNNKNOZUCPTF-HNNXBMFYSA-N 483.823 5.502 0 40 JKAB Cc1ccc(CSCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224089017 YTUCZYLGLOHAGP-SFHVURJKSA-N 491.495 5.323 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224232935 YPWMUHXJUADJGL-LJQANCHMSA-N 459.030 5.206 0 40 JKAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 224244827 LUNQVEBJWKKCBJ-XMMPIXPASA-N 491.072 5.887 0 40 JKAB Cc1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224322492 RNQRKTPLJSGESG-RUZDIDTESA-N 493.047 5.582 0 40 JKAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CCCCC3)c2C)cc1 224333074 HLZLUAAMXXKILV-SXOMAYOGSA-N 458.675 6.745 0 40 JKAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 224350892 RQQYGMMWFMESCX-IZZNHLLZSA-N 474.029 7.043 0 40 JKAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 224464230 HPUFPRUISVHRAU-NRFANRHFSA-N 485.839 5.749 0 40 JKAB CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1cccc(OC)c1 224590846 VJBUBFGQBARONB-UHFFFAOYSA-N 481.592 6.516 0 40 JKAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 224594911 TYTRSOAMQLIMHM-HSZRJFAPSA-N 461.071 5.461 0 40 JKAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 224664540 LNPSDBMYRHLDRE-JOCHJYFZSA-N 489.059 6.338 0 40 JKAB Cc1ccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224751041 HRRWQBNCLYCWLP-HXUWFJFHSA-N 457.014 5.202 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224809422 SIPARIVPZUXISL-SANMLTNESA-N 463.021 5.356 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSc2ccc(Cl)cc2)cc1 224818602 AQHXGMDEWKYTSO-QNGOZBTKSA-N 457.020 5.389 0 40 JKAB Cc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224819701 QNPNEJWXBPNQAT-SANMLTNESA-N 463.021 5.356 0 40 JKAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 224843048 QLILOCMVYJZUQQ-PMERELPUSA-N 482.668 5.853 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCSc1ccc(Cl)cc1 225165668 OTZOOJQGVWDKTI-SFHVURJKSA-N 481.489 6.199 0 40 JKAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 225221888 GUAPVUBETOBVJX-HXUWFJFHSA-N 485.466 5.475 0 40 JKAB Cc1cc(Nc2ccc(F)cc2)nc(NC(=S)N[C@H](CC(=O)O)c2ccc(Cl)cc2Cl)n1 225229035 JSNGMFXXAKVYBU-QGZVFWFLSA-N 494.379 5.477 0 40 JKAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1NC(C)=O 225324406 BNPQFJUJQLXDCF-FTJBHMTQSA-N 483.597 5.016 0 40 JKAB O=C1CCCN1c1cccc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)c1 225342934 MLQCGPPAYMYACR-UHFFFAOYSA-N 454.448 5.340 0 40 JKAB O=C(c1ccc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)cc1)N1CCCCC1 225342994 SZJKPMJGBSMKKD-UHFFFAOYSA-N 482.502 5.839 0 40 JKAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1-c1ccc(Cl)cc1)Nc1ccccc1 225546379 QVAWEYHWMRSILK-UHFFFAOYSA-N 486.984 5.765 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1 225596101 BLHVFWLSBIHQML-OAHLLOKOSA-N 487.880 6.071 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(OC)cc1 225629918 DNLLVBQOCFNNLH-NTKDMRAZSA-N 475.029 5.230 0 40 JKAB O=c1sc2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc2n1Cc1ccccc1Cl 225797089 GVMFBQBZTMYVSU-UHFFFAOYSA-N 480.998 5.719 0 40 JKAB O=C(NCCCNc1ccnc2cc(Cl)ccc12)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 225905096 BPQFDDWOHNRUGN-LJQANCHMSA-N 471.432 5.372 0 40 JKAB CC[C@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)c1ccccc1 251329694 XXKMPSOWEGGEBU-RMUDUWAUSA-N 475.338 5.614 0 40 JKAB CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1 253500593 XVYMUPJACHGULJ-RSXGOPAZSA-N 492.668 5.571 0 40 JKAB COc1ccc(-c2cc(C(=O)N3CCCC[C@H]3c3ncc(Cc4ccc(F)cc4)o3)on2)cc1 257205943 BBEAVPKPLUJYPW-QHCPKHFHSA-N 461.493 5.436 0 40 JKAB COc1cccc(-c2cc(C(=O)N3CCC[C@@H]3c3ncc(Cc4cccc(Cl)c4)o3)[nH]n2)c1 257227856 FRFWZZPCNZOOTA-HSZRJFAPSA-N 462.937 5.295 0 40 JKAB O=C(c1ccnc(Cc2ccccc2)c1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257250403 JMJGGXFEWZNRFG-QHCPKHFHSA-N 455.533 5.410 0 40 JKAB O=C(Cc1ccc(Cl)cc1)N[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)O[C@H]2CCCC[C@H]12 257260351 LCMWOUXJBDNYPC-MLNNCEHLSA-N 451.916 6.107 0 40 JKAB CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@@]32O)C1 257348569 HBBIEMCOJSVLBY-FJQQVIKSSA-N 474.726 6.579 0 40 JKAB Clc1cc(NCc2cccc(OCc3ccc(Br)cc3)c2)ccc1Br 408556244 JDVYPDYUNPHZTL-UHFFFAOYSA-N 481.615 7.056 0 40 JKAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 408595246 LNAXXWDHMPHAMT-UHFFFAOYSA-N 487.412 6.068 0 40 JKAB O=C(O)c1cccc(NCc2cc(Br)ccc2OCc2ccc(Br)cc2)c1 408614079 YBZUGWVKSPCCQY-UHFFFAOYSA-N 491.179 6.101 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1Cl 408622077 MJGKSCJZPMPESU-UHFFFAOYSA-N 485.005 5.116 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C)c(Cl)c2)cc1 408625317 RXOBBJAYAYOOQU-UHFFFAOYSA-N 488.993 5.174 0 40 JKAB COc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)cc1 408648300 XCLDRCHUSVHTQC-UHFFFAOYSA-N 496.357 5.101 0 40 JKAB Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1C 408675931 CFRHENZVSCALOZ-AGTZKDDFSA-N 498.582 5.952 0 40 JKAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408678277 DXPZJAKQDSMNEQ-QHCPKHFHSA-N 472.994 5.554 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3cccc(Cl)c3C)n2)cc1C 408696025 VEGUXQOHGIVLBE-UHFFFAOYSA-N 451.357 6.419 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccc(Cl)cc2)cc1 408696044 VLRWDWMBBNATKN-UHFFFAOYSA-N 467.754 5.911 0 40 JKAB COc1ccc(-n2nc(C(=O)Nc3ccccc3F)nc2-c2ccc(Br)cc2)cc1 408698401 NKBCQTQAZJYMQW-UHFFFAOYSA-N 467.298 5.097 0 40 JKAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(Br)cc1 408820725 YIHOXZXXADAOIU-HMAPJEAMSA-N 496.382 6.278 0 40 JKAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1 408931627 ODVIUMQUZCSJMX-XKZIYDEJSA-N 497.378 6.064 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)Cc2ccc(Cl)c(Cl)c2)cc1 409003949 MOVNIIJRRKROCV-UHFFFAOYSA-N 491.440 5.748 0 40 JKAB C[C@H](C(=O)Nc1ccc2ccccc2c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409026282 KYELJBALVZUTAF-LJQANCHMSA-N 460.555 5.425 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2cccc(C(F)(F)F)c2)cc1 409028764 RVHFELZAOOHECN-UHFFFAOYSA-N 476.520 5.465 0 40 JKAB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(OCc2cccc3ccccc23)cc1 409082500 QBUOMRZVEAOJFI-ITYLOYPMSA-N 456.611 6.151 0 40 JKAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 409097711 HAPVOCILVGRALG-UHFFFAOYSA-N 472.614 5.604 0 40 JKAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccccc2)n1CC(C)C 409102525 AUXKPTAJWWKYMK-UHFFFAOYSA-N 459.413 5.403 0 40 JKAB CCOc1ccc(-n2c(SCCOc3ccccc3)nnc2-c2ccc(Cl)cc2)cc1 409104267 CERJCVOHEZORLK-UHFFFAOYSA-N 451.979 6.158 0 40 JKAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(CC(=O)N3CCCC[C@@H]3C)c12 409134709 XFCWBJBPRVXNQP-FPJJECCMSA-N 467.635 5.297 0 40 JKAB COc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccc(Cl)c(Cl)c4)cc3C2=O)cc1 409178388 HBQYABQYUHECBZ-UHFFFAOYSA-N 456.281 5.160 0 40 JKAB Cc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccc(Cl)cc3Cl)n2C)cc1 409198248 AVFCWCISTOXGHF-PNHLSOANSA-N 453.394 6.777 0 40 JKAB O=C(CN1C(=O)S/C(=C/C=C\c2ccccc2)C1=O)Nc1ccc(Br)c(Cl)c1 409216859 PAAXEUSITWDMTR-VDHUBAETSA-N 477.767 5.334 0 40 JKAB O=S(=O)(C[C@@H](Sc1ccc(Cl)c(Cl)c1)c1ccccc1)c1cc(Cl)ccc1Cl 409224511 KPVUMAKGNCCFNR-LJQANCHMSA-N 492.276 7.608 0 40 JKAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccccc2C(C)C)n1CC 409353480 LSZHICPPZILRPN-UHFFFAOYSA-N 468.623 5.438 0 40 JKAB Cc1cc(Nc2nc(C)c(C)s2)nc([C@H]2CCCCN2C(=O)/C=C/c2csc(C)n2)n1 585290740 DQRHELUWRQEJJD-GFOMBABLSA-N 454.625 5.134 0 40 JKAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCc3ccccc3C)ccc21 643572729 GVTCPEICUOPGJZ-UHFFFAOYSA-N 491.720 6.133 0 40 JKAB CC(C)C(=O)N1CCCCCCCN(Cc2ccccc2C(F)(F)F)Cc2cc(C(=O)O)ccc21 643582998 DSSCZAXDNNLCOA-UHFFFAOYSA-N 490.566 6.359 0 40 JKAB NC(=O)c1cccc(-c2cccc([C@H]3CCCN(C(=O)C4(c5ccccc5)CCCC4)C3)n2)c1 2037845481 FGGFRXLHQMJVTL-QHCPKHFHSA-N 453.586 5.066 0 40 JKAB CCC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1 934303 ZUODRJRUUOGAHS-UHFFFAOYSA-N 457.198 5.682 0 40 JKAB Cc1ccc(Cl)cc1NC(=O)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 936103 WWMJDZDFBLYTDR-UHFFFAOYSA-N 480.351 5.332 0 40 JKAB CC(C)Cc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCCC2 1287972 BGZWLGCLUZXQDE-UHFFFAOYSA-N 466.632 5.318 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccccc1F 1329663 AATBHELKODWFOC-GDLZYMKVSA-N 499.586 5.779 0 40 JKAB CCc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(Cc2cccc(OC)c2)C(=O)c2cnccn2)cc1 1333063 VUEQDQJNKZOGNE-HHHXNRCGSA-N 498.558 5.209 0 40 JKAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCCO3)cc1 1341586 QFPGXTARBHRBSV-SANMLTNESA-N 474.557 5.196 0 40 JKAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)Nc1cc(C(F)(F)F)ccc1Cl 1359095 MMVAGHPQJXBXQJ-UHFFFAOYSA-N 453.917 5.787 0 40 JKAB O=C(O)[C@H](Nc1ccc(Cc2ccc(N[C@@H](C(=O)O)c3ccccc3)cc2)cc1)c1ccccc1 1735569 AKIJBWLOZLGBHT-KAYWLYCHSA-N 466.537 5.753 0 40 JKAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](CCC)NC(=O)OCc3ccccc3)c12 2095768 OCUZEDHFLBAEHC-FQEVSTJZSA-N 451.519 5.054 0 40 JKAB biogenic CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4cccc(C)c4)c23)CO1 2209489 DSYJTYHYHROCTD-QFIPXVFZSA-N 459.662 5.694 0 40 JKAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1 2217444 DYXAZAQOBZPMGQ-UHFFFAOYSA-N 464.978 5.636 0 40 JKAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccc(OCc2ccccc2)cc1 2359289 OIYRHIQEPPMVDC-UHFFFAOYSA-N 497.580 5.291 0 40 JKAB CC[C@]1(C)Cc2c(sc3nc(SCc4ccccc4)n(Cc4ccccc4)c(=O)c23)CO1 2372065 YLPVHOFQZOVTHW-AREMUKBSSA-N 462.640 6.040 0 40 JKAB CCCSc1nc(N2CCC(Cc3ccccc3)CC2)c2c3c(sc2n1)COC(C)(C)C3 2412880 NISMIANMLGVUSD-UHFFFAOYSA-N 467.704 6.504 0 40 JKAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Br)cc1)N(Cc1ccco1)C3=O 2414161 YQBQVVHMAWMUSM-NRFANRHFSA-N 464.315 5.511 0 40 JKAB COc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)COc1ccc(Cl)cc1Cl 2424877 AKIVTMSWXDDPBD-DKLXNKCPSA-N 464.389 5.276 0 40 JKAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)cc1 2447146 YUYRHFRANQTAQB-UHFFFAOYSA-N 499.423 6.371 0 40 JKAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1cccc(C(F)(F)F)c1 2640914 MFNYUWXMYQFMDL-SFHVURJKSA-N 461.311 5.473 0 40 JKAB COc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C)cc3)c1C2 2688361 VQLRYGLMBGBOCX-UHFFFAOYSA-N 469.566 5.888 0 40 JKAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)N1CCCc2ccccc21 2720847 XNHULIYCOKYUEG-UHFFFAOYSA-N 484.556 5.078 0 40 JKAB CCOc1ccc2nc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccc(F)cc5)nc34)sc2c1 2786942 YPLJXDQNICIRDD-UHFFFAOYSA-N 483.475 5.734 0 40 JKAB CCOc1ccc(C2=C[C@@H](c3ccccc3OC(F)F)n3c(nc4ccccc43)N2)cc1Cl 2918474 VVGARHLJMDBHGQ-NRFANRHFSA-N 467.903 6.746 0 40 JKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)cn(Cc2cccc(C(F)(F)F)c2)c1=O 3041666 LMOOOXLAHGXWDE-UHFFFAOYSA-N 475.681 6.128 0 40 JKAB CCCCC[C@@H](CC)n1c(NC(=O)c2cccs2)c(C(=O)OCC)c2nc3ccccc3nc21 3205325 ITYCWMJDRBIWDF-QGZVFWFLSA-N 478.618 6.606 0 40 JKAB O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)n1-c1ccccc1)c1ccccc1 3239291 XSSFIRHRMZFKFF-UHFFFAOYSA-N 470.381 6.128 0 40 JKAB C[C@@H](c1ccccc1)n1c(SCC(=O)c2ccc(Br)s2)nc2ccccc2c1=O 3299827 LSFZCLWUWVHGJH-AWEZNQCLSA-N 485.428 5.805 0 40 JKAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](N[C@H]1CCCc2ccccc21)c1ccccc1 3317866 HLELGMGGZFAHET-JTHBVZDNSA-N 458.911 6.706 0 40 JKAB C[C@@H](c1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2)n1-c1ccc(Cl)cc1)N(C)C 3375967 XJYCORNHNNFWBB-UONOGXRCSA-N 464.422 5.316 0 40 JKAB Cc1ccc(C)c(S(=O)(=O)N(C(=O)c2ccncc2)c2cc3sc(=O)oc3c3ccccc23)c1 3653956 PZXQBXPSULREEA-UHFFFAOYSA-N 490.562 5.055 0 40 JKAB CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)Nc3ccccc3CC)cc2c1 6135032 PRKGHCJNMFLRMY-UHFFFAOYSA-N 478.706 5.584 0 40 JKAB CCOc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 6135147 POSVGUMZLPQJPP-UHFFFAOYSA-N 461.587 5.481 0 40 JKAB COc1ccc(CN2C(=O)/C(=C\Nc3cccc(C(F)(F)F)c3)c3ccccc3C2=O)cc1 6296140 IGSGLWFNZKOJGA-HMAPJEAMSA-N 452.432 5.350 0 40 JKAB CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccccc4)nnc3c2c1-c1ccc(Cl)cc1 8386890 DINXNRUIBPPKTL-UHFFFAOYSA-N 476.945 5.196 0 40 JKAB CCOc1cc(CNc2ccc(N3CCCC3)cc2)cc(Br)c1OCc1cccs1 8442399 RFCAPXQLUJKING-UHFFFAOYSA-N 487.463 6.701 0 40 JKAB COc1ccc(OC)c(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)c1 8612733 HLLBXUNRJKGUJJ-UHFFFAOYSA-N 499.596 5.526 0 40 JKAB CCOC(=O)Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2cccc(OC)c2)s1 8715555 UDQXONPPGKGTEY-UHFFFAOYSA-N 498.564 5.753 0 40 JKAB Cc1cccc(Cc2cnc(NC(=O)c3oc4ccccc4c3COc3cccc(C)c3)s2)c1 8818928 GVQJFQOSDCEHBL-UHFFFAOYSA-N 468.578 6.928 0 40 JKAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)c3)nc2c1 8831036 JBAWLHWUCDIQJX-UHFFFAOYSA-N 459.571 6.026 0 40 JKAB COc1ccc(/C=C2\SC(=O)N[C@]23Oc2ccccc2[C@@H]2CC(c4ccccc4)=NN23)cc1 8869136 JNJSPNVBUYQFGK-QNIXBDOOSA-N 455.539 5.390 0 40 JKAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)ccc3Cl)oc2c1 8893304 JIYQQHHRCJKKFH-UHFFFAOYSA-N 490.799 6.890 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)o1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 8895251 WHMFASAVHYXSNH-MRXNPFEDSA-N 470.576 5.469 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(F)cc3C)cc12 8898410 YMNZZIKCRBFCTQ-UHFFFAOYSA-N 495.528 5.466 0 40 JKAB COc1c(F)c(F)c(C(=O)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)c(F)c1F 8899130 CPONXROHESYUGO-UHFFFAOYSA-N 485.220 6.619 0 40 JKAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)c(C)c1 8900649 RLQOIMCFSCWKND-UHFFFAOYSA-N 477.978 5.543 0 40 JKAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 8951738 BAEVSGWXOYUOHD-DEOSSOPVSA-N 497.572 6.298 0 40 JKAB CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 8952018 MDZKJHQSJHYOHJ-HUECKACPSA-N 472.710 6.204 0 40 JKAB biogenic CC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3)n2-c2ccccc2)cc1 9095814 XEHQFUOWEHAGDK-IBGZPJMESA-N 472.570 5.341 0 40 JKAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O)cc1 9130315 YGAGZFDQESRXAU-UHFFFAOYSA-N 468.340 5.993 0 40 JKAB biogenic CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC 9161270 SNXSYVUXCXEYEN-MHZLTWQESA-N 498.579 6.214 0 40 JKAB Cc1ccc(NC(=O)Cn2c(-c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1Cl 9234004 RVYCKICFDNRWEH-UHFFFAOYSA-N 463.990 5.604 0 40 JKAB CCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Br)cc2)n(C)c2ccccc12 9426285 SYCARDCBMXDMJE-RUZDIDTESA-N 459.387 6.563 0 40 JKAB COc1ccc(C2=NN(C(=O)CSc3ccc(Cl)cc3)[C@H](c3ccc(F)cc3)C2)cc1 9444069 MMHUENRNIORGIV-QHCPKHFHSA-N 454.954 5.958 0 40 JKAB Cc1ccc(-n2c(N)c(C(=O)NCc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1C 9461775 ZINGIENKOMQCTH-UHFFFAOYSA-N 455.949 5.356 0 40 JKAB CC(=O)Nc1ccc(C(=O)CSc2nnc(COc3ccccc3F)n2-c2ccccc2)c(F)c1 9469847 CPLFNTQAGNTXBT-UHFFFAOYSA-N 494.523 5.058 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 9553551 QXNWXVDVZRKSBX-JTQLQIEISA-N 461.665 5.113 0 40 JKAB Cc1nnc2c(Nc3ccc(Br)cc3F)nc3ccc(C(=O)c4ccccc4)cc3n12 9561363 OCQXWZWOSRIKIW-UHFFFAOYSA-N 476.309 5.462 0 40 JKAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9600634 XMTJWRGSMNLZBK-UHFFFAOYSA-N 477.611 5.390 0 40 JKAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 9646371 LVIICKACCXSZLS-UHFFFAOYSA-N 477.977 5.306 0 40 JKAB O=C(NC1CC1)[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)c1ccccc1 9647020 VPIVKHNSVUEMHA-XMMPIXPASA-N 458.562 5.109 0 40 JKAB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)N1CCc2ccccc21 9671177 FWUKPCXJUPQCMZ-MRXNPFEDSA-N 461.978 5.053 0 40 JKAB CN(C)C(=O)[C@@H](Sc1nnc(COc2ccccc2Cl)n1-c1ccccc1)c1ccccc1 9671261 NOHZVVQQIMSSFU-QHCPKHFHSA-N 479.005 5.421 0 40 JKAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C 9791226 KCTGFQFTEFKIDH-NRFANRHFSA-N 480.392 5.132 0 40 JKAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nnc2[C@@H](C)N2CCCCC2)cc1 9798498 GGCCQWIUOQDMRG-LJQANCHMSA-N 491.661 5.042 0 40 JKAB CCOC(=O)c1cc(NCc2ccc(OCc3ccc(C)cc3)c(OC)c2)ccc1N1CCOCC1 9907742 IZZBWGALZOPUGG-UHFFFAOYSA-N 490.600 5.208 0 40 JKAB O=C(Cc1ccccc1)n1nc(NCc2cccc3ccccc23)nc1NCc1cccc2ccccc12 9948712 GLTNNDSVLYBEKS-UHFFFAOYSA-N 497.602 6.692 0 40 JKAB CCN(c1ccc(C(=O)NCCCc2cccc(C)c2)cc1)S(=O)(=O)c1ccc(SC)cc1 10110818 BDKKRINUVLAGRO-UHFFFAOYSA-N 482.671 5.295 0 40 JKAB O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1ccc(-c2ccc(Br)cc2)o1 10120105 OFZRFIWGJPQRAZ-UHFFFAOYSA-N 473.326 6.693 0 40 JKAB COCCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccc(C)cc1 10133064 DOWTWQVOACGAPU-UHFFFAOYSA-N 496.633 5.211 0 40 JKAB C=C1c2ccccc2C(=O)N1CCC(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 11173009 ZXVNRSOOMSRQDR-UHFFFAOYSA-N 457.477 5.208 0 40 JKAB COC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccc(Cl)cc1 11667224 MFCQEXGYFMVVSI-XZOQPEGZSA-N 471.782 5.791 0 40 JKAB CC(C)c1ccc(CSc2nnc(S[C@@H](C(=O)NC3CC3)c3ccc(F)cc3)s2)cc1 11985747 AZVKLEGLNWMHLI-HXUWFJFHSA-N 473.664 6.205 0 40 JKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1 12338445 OMAJTCMTTLXPGD-UHFFFAOYSA-N 485.918 7.219 0 40 JKAB COc1cc(-c2nc3sc(-c4ccc(OC(C)C)c(OC)c4)nc3s2)ccc1OC(C)C 12401654 ALVKIJIANDVVCU-UHFFFAOYSA-N 470.616 6.678 0 40 JKAB Clc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c(Cl)c1 12561674 IRPIYDJVQDZUEA-HYBUGGRVSA-N 453.325 6.007 0 40 JKAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(-c2ccccc2Cl)nc2ccccc12 12563064 ZJEAKTJQJQRVLY-UHFFFAOYSA-N 499.010 6.193 0 40 JKAB COc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c(OC)c1OC 12579433 BCFBJYCCOUXFSR-UHFFFAOYSA-N 460.580 6.521 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC(C)C 12629613 GYMAWAOEDUMJTQ-UUYOSTAYSA-N 468.575 5.022 0 40 JKAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CNc3cc(Cl)ccc3OC)cc2)cc1 12633518 KVEKLYXNZNPMIP-UHFFFAOYSA-N 453.926 5.050 0 40 JKAB Cc1sc2ncn(C[C@H](O)COc3c(Cl)cccc3Cl)c(=O)c2c1-c1ccccc1 12818324 MKCLXQYZDYCQKS-HNNXBMFYSA-N 461.370 5.180 0 40 JKAB COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 12857319 CJQPGPHRAXNSAC-UHFFFAOYSA-N 479.414 6.430 0 40 JKAB COc1cccc(OC)c1C(=O)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 12861191 DXXHAMHFGQITCX-UHFFFAOYSA-N 458.901 6.571 0 40 JKAB Cc1cc(-c2csc(NC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)n2)c(C)n1C 13029909 WMNJDKCECRFQSC-UHFFFAOYSA-N 497.974 5.688 0 40 JKAB Clc1c(-c2nnc(SCCOc3cccc(Br)c3)o2)sc2ccccc12 13096584 UJMZDBQAZFBQSX-UHFFFAOYSA-N 467.797 6.538 0 40 JKAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(N[C@@H](C)c3ccc4ccccc4c3)c2c1C 13148179 VJHRZXOREYCAGV-IBGZPJMESA-N 488.657 6.489 0 40 JKAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(F)cc2)c1OC 13497837 KCVDWGAVGBBKQQ-RUZDIDTESA-N 496.604 5.280 0 40 JKAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499491 AYUNZVIYRUWXGU-MUUNZHRXSA-N 498.675 5.856 0 40 JKAB Clc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2)cc1 13552675 MRNRNLAECNKBEX-IFMALSPDSA-N 464.179 7.543 0 40 JKAB Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5cccc(C)c5C)CC4)n3n2)c1 13562734 FFABSFUVFUFWBR-UHFFFAOYSA-N 473.624 6.315 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3cccs3)s/c(=N/c3ccccc3)n2C[C@H]2CCCO2)cc1 13564070 CTHMJOGVCUTKOR-CWHMERMBSA-N 475.639 6.250 0 40 JKAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c1 13670222 OMOJPMVXDWXSIL-UHFFFAOYSA-N 486.977 5.187 0 40 JKAB Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1Cl 13680651 ZVYTWDUCDKWBQW-OAHLLOKOSA-N 475.825 5.136 0 40 JKAB CCc1ccc2oc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nc2c1 13954965 AVPMWHCUQOPZQM-UHFFFAOYSA-N 467.377 7.831 0 40 JKAB CCOC(=O)c1sc(NC(=O)CSc2ccccc2)c(C(=O)Nc2ccccc2)c1C 14162063 ZMKHLVBZJSOXDY-UHFFFAOYSA-N 454.573 5.216 0 40 JKAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 14291166 WOHOZLKBJMWOGP-UHFFFAOYSA-N 486.399 5.810 0 40 JKAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 14398354 JZDDVQSZOVNNSZ-CYBMUJFWSA-N 499.803 5.854 0 40 JKAB CCOc1c2c(c(CSc3nnc(-c4ccc(Cl)cc4)o3)c(OCC)c1OCC)C(=O)OC2 15109196 PAJJPBCRSSOGLO-UHFFFAOYSA-N 490.965 5.549 0 40 JKAB CN(Cc1cccc(Cl)c1Cl)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 15649252 HOFYHIJMPPDWMP-UHFFFAOYSA-N 452.341 5.024 0 40 JKAB Cc1cccc(CSc2ncc(Sc3ccccc3)c(C(=O)Nc3cccc(C(=O)O)c3)n2)c1 15860636 VTVBJSYKKUMUDI-UHFFFAOYSA-N 487.606 6.179 0 40 JKAB C[C@H]1CN(C(=O)Cn2cc(SCc3ccc(Br)cc3)c3ccccc32)C[C@@H](C)O1 16047447 OHSOUPJBLUQLSH-CALCHBBNSA-N 473.436 5.332 0 40 JKAB COc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1C 16712861 QKBHWWKQXDUESH-UHFFFAOYSA-N 474.486 7.167 0 40 JKAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1 17709640 YQODCSQOSHCRFB-INIZCTEOSA-N 481.647 5.965 0 40 JKAB O=C(NC[C@H]1CCC[C@H](CNC(=O)Nc2cccc3c2CCCC3)C1)Nc1cccc2c1CCCC2 19075362 ZVNRWRJELICBNW-VXKWHMMOSA-N 488.676 6.194 0 40 JKAB Cc1ccccc1CN(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 20012685 XGJBMTDNJQGRBH-RUZDIDTESA-N 483.033 5.033 0 40 JKAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1 20411379 SYNQFAZWTMUYKH-UHFFFAOYSA-N 479.989 6.407 0 40 JKAB O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(-c2ccc(F)c(Cl)c2)o1 20610403 DHSNKGRZCINKEH-UHFFFAOYSA-N 450.832 5.864 0 40 JKAB COc1ccc(-n2nc3ccc(NC(=O)COc4cc(C)ccc4C(C)C)cc3n2)cc1Cl 20610894 BVEXWVISTKAVSC-UHFFFAOYSA-N 464.953 5.532 0 40 JKAB O=C(O)[C@@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20676315 GOEBORXMKSJKPH-AREMUKBSSA-N 459.977 5.354 0 40 JKAB C[C@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1c(F)cc(Br)cc1Br 21303475 BOANAQBFGDOGHH-JTQLQIEISA-N 457.137 5.245 0 40 JKAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 21576210 UBTJTMVEBKIFRF-UHFFFAOYSA-N 473.960 5.230 0 40 JKAB COc1cc(CNCCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1Cl 22108797 GRONWLTVAXBEQW-UHFFFAOYSA-N 496.036 5.175 0 40 JKAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 22274772 HLWJSJVGKWAIBY-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 22431988 QOOZZEZWTMNVBN-LJQANCHMSA-N 487.021 5.038 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=O)COc4ccc([C@@H](C)CC)cc4)ccc3Cl)nc2c1 22571648 SJABZRZHBOFCGL-KRWDZBQOSA-N 462.977 7.242 0 40 JKAB CCCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 22587250 RBGWGBNXDVYXNU-UHFFFAOYSA-N 493.639 6.133 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)COc4ccc(Br)cc4)cc3)nc2c1 22715784 LIDRPSHPCSSMDC-MRXNPFEDSA-N 479.374 6.788 0 40 JKAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1 22749914 MINWFMGIUMVTCU-UHFFFAOYSA-N 491.613 5.015 0 40 JKAB CCOc1ccc2nc(N(C[C@H]3CCCO3)C(=O)CC(c3ccccc3)c3ccccc3)sc2c1 22889425 TZTZKNRVALPLQA-XMMPIXPASA-N 486.637 6.429 0 40 JKAB CC(=O)N(c1nc(CSc2ncnc3sc(C)c(C)c23)cs1)c1ccc(C)cc1C 23559977 ZYXLFVKVXHEMPO-UHFFFAOYSA-N 454.646 6.358 0 40 JKAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2c(C)nn(Cc3ccccc3)c2C)cs1 23969577 UPAZJTLDJBOVKJ-UHFFFAOYSA-N 460.559 5.046 0 40 JKAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)Nc1ccc(OCc2ccccc2)cc1 27489030 ZXFWXOMEWMBUHV-SSEXGKCCSA-N 487.559 5.931 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3c(C)cccc3C(C)C)cc2Cl)cc1 30869341 IHWVALBGKRNHTH-UHFFFAOYSA-N 456.995 6.133 0 40 JKAB Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)Nc2ccc(F)c(F)c2)cc1 32984534 RBTUATFYJZMTCB-UHFFFAOYSA-N 498.576 6.079 0 40 JKAB Cc1cccc(OCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(F)cc4)sc3c2)c1 33000594 LDBGIFBHJOXQDX-UHFFFAOYSA-N 481.574 5.492 0 40 JKAB CCOc1c(Br)cc(CNc2ccc(Cl)cc2Cl)cc1Br 35018448 RFOCWMMXUVAWSY-UHFFFAOYSA-N 453.989 6.529 0 40 JKAB O=C(CSc1ncnc2nc(N3CCc4ccccc4C3)sc12)Nc1ccc(F)cc1Cl 35533848 YIKFCVGBFMHWLQ-UHFFFAOYSA-N 485.997 5.172 0 40 JKAB CC(=O)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@H]2[C@H]1c1ccc(Br)cc1 36056439 VGHDGKDYYQWTKL-FAMVBUEOSA-N 488.223 6.355 0 40 JKAB COc1c2c(cc3c1[C@H](CC(=O)c1ccc4noc(-c5ccc(Cl)cc5)c4c1)N(C)CC3)OCO2 36636077 AKOAKDANCVVYEJ-NRFANRHFSA-N 490.943 5.688 0 40 JKAB O=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(Cc2ccccc2Cl)CC1 39741480 KPJKNRKGPBAHGA-UHFFFAOYSA-N 471.881 5.908 0 40 JKAB CCCCCC1CCC(c2ccc(-c3noc(-c4c(-c5ccccc5Cl)noc4C)n3)cc2)CC1 49992037 CCKFISRIEJMFFH-UHFFFAOYSA-N 490.047 8.875 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 51357614 ONPXKRXWGVWXCY-UHFFFAOYSA-N 461.562 5.438 0 40 JKAB CCC(=O)N(c1nn(CN(Cc2ccc(Cl)c(Cl)c2)C2CC2)c(=S)s1)C1CC1 58014159 ABOBDCAEGNYTOD-UHFFFAOYSA-N 457.452 5.508 0 40 JKAB COC(=O)c1c(CN(C)Cc2nccn2CC(F)(F)F)nc2ccccc2c1-c1ccccc1 58297890 DNSHOGOJAKVHLT-UHFFFAOYSA-N 468.479 5.079 0 40 JKAB COc1ccc(OC)c(-c2csc3ncc(C(=O)Nc4ccccc4Oc4ccccc4)c(=O)n23)c1 64788085 MXDYKAVGQSDWOS-UHFFFAOYSA-N 499.548 5.485 0 40 JKAB CCCCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 67239941 GGRWUKOKIUJSFB-UHFFFAOYSA-N 497.020 5.585 0 40 JKAB COc1ccc(Cn2cnc3sc(-c4nc(-c5ccccc5Cl)no4)c(C)c3c2=O)cc1F 67260458 PGHMPAQAVYWAHJ-UHFFFAOYSA-N 482.924 5.333 0 40 JKAB COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)Nc3nc4ccccc4n32)c(OC)c1OC 72333476 CDSCTOGBLLTDBV-QHCPKHFHSA-N 477.561 5.227 0 40 JKAB C[C@@H]1S[C@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N(c2cccc(F)c2)C1=O 72422418 MUTCBANELWZEHL-IZHWHUGBSA-N 452.938 5.347 0 40 JKAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2coc3ccc(C)cc3c2=O)cc1 85879190 DSZYJMVYZVMKCX-QGZVFWFLSA-N 496.471 5.030 0 40 JKAB biogenic O=C(CSc1nc2ccccc2c2nc(-c3ccco3)nn12)Nc1ccccc1Br 89872982 OAVICSLSAJHLEQ-UHFFFAOYSA-N 480.347 5.031 0 40 JKAB CCC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccnc2ccccc12 95116671 RETMVDXRRUNBQU-SANMLTNESA-N 472.548 5.831 0 40 JKAB COC(=O)c1ccc([C@H]2Nc3ccccc3N=C3C[C@@H](c4ccc(C(C)(C)C)cc4)CC(O)=C32)cc1 101319918 UXKYUNHTENYRKD-KPURRNSFSA-N 480.608 7.400 0 40 JKAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCc4c(Cl)cccc4Cl)cc3)C(=O)[C@H]12 101459719 SGHNGZUXFDJZOI-LJQHDNKASA-N 456.325 5.052 0 40 JKAB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3Cl)CC(O)=C2[C@@H]1c1ccc(C)cc1 102925358 WDMRUCARNKVQNA-NGOKVRLYSA-N 456.973 7.218 0 40 JKAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)NCCCc1ccccc1 104068084 BWHBCIMIRNALCA-UZYVYHOESA-N 466.537 5.220 0 40 JKAB O=C1S/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1Cc1ccc(Cl)cc1 106688538 ZKGRAKGQRCZQAA-CFRMEGHHSA-N 493.415 7.233 0 40 JKAB Cc1c(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1F 106696221 OILILVNCPKJFDX-QFEZKATASA-N 474.532 6.513 0 40 JKAB O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1ccc(Cl)cc1Cl 106700818 XLNQBNJHDYJBGE-JJFYIABZSA-N 488.367 6.948 0 40 JKAB O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(-c2cccc(Cl)c2)o1 108028859 FVGBGDXWULZGCW-UHFFFAOYSA-N 476.315 7.279 0 40 JKAB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6(CC[C@@H](C)CN6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 118913830 MCQNPWNREVNWDQ-YYHZQSLSSA-N 455.683 5.858 0 40 JKAB in-vitro CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(c5ccccc5Cl)=CC[C@]4(C)[C@H]3CC[C@@]21C 118914729 BQBVZUDGVJUZTI-BZZFMAKASA-N 481.208 10.455 0 40 JKAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 195528759 VKVKMUNLOJTFBN-FAPUVCABSA-N 488.028 5.600 0 40 JKAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1 214235115 KTOGOOCPUPCXGP-OEAKJJBVSA-N 476.529 5.388 0 40 JKAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 222631349 HDOLYWTXPPUWJB-SANMLTNESA-N 463.021 5.295 0 40 JKAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1c(Cl)cccc1Cl 222637592 HDWSGGNMSNCASL-LBPRGKRZSA-N 494.271 5.697 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 222851486 JTSASGCSJFEBHF-GOSISDBHSA-N 452.982 5.204 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)ccc2Cl)cc1 223183271 KSMABZKSHDOTQK-QGZVFWFLSA-N 469.006 5.429 0 40 JKAB C[C@@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCC2 223231684 OOOGWNYHUCRRCU-HSZRJFAPSA-N 452.642 6.121 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12 223307939 QBGVCCFFUUMUPR-NJHZRGNWSA-N 492.663 6.327 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1 223404410 NIFUIVHZFFHLFU-VAVYLYDRSA-N 486.656 5.709 0 40 JKAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1 223414147 BNEVPZHZVHVHLP-RPBOFIJWSA-N 493.007 5.846 0 40 JKAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)C)ccc2C)c1 223767565 XPHFSHSZHUMLFQ-UHFFFAOYSA-N 480.630 5.345 0 40 JKAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223809068 AOCJDGZVPWFLCW-NRFANRHFSA-N 469.840 5.913 0 40 JKAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 223876386 BRUWBVMDPQIURT-RPWUZVMVSA-N 461.974 6.186 0 40 JKAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1Cc1ccco1 223888637 HSFRVHXBNCEXPO-CLJLJLNGSA-N 471.630 5.384 0 40 JKAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1COc1cccc2ccccc12 224302112 ODQOVCBNGXMZSM-UHFFFAOYSA-N 452.337 6.987 0 40 JKAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)nc1 224359618 NXXAGRNQURVOFL-CLJLJLNGSA-N 453.615 5.876 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)ccc1Cl 224376502 DDRLCQNGAWQIQC-INIZCTEOSA-N 485.839 5.524 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 224386029 JMWOJAQNXWGZLQ-AWEZNQCLSA-N 490.258 6.032 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 224420977 PWZRFWDSHOUNQR-GOSISDBHSA-N 479.448 5.685 0 40 JKAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1 224429265 FJLSTYOTVNQLQV-RPWUZVMVSA-N 461.587 6.450 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 224490416 MKRBYPLXKVBELP-QFIPXVFZSA-N 465.396 5.541 0 40 JKAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1cccc2ccccc12 224634823 XXZBEWROWKPUMH-UHFFFAOYSA-N 484.571 5.919 0 40 JKAB Cc1ccccc1CN(C(=O)CC(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)NC1CCCCC1 224697380 FDLSAYXRQMLCEA-VWLOTQADSA-N 482.668 6.383 0 40 JKAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224790673 PSGUJNKPHGOYNR-NRFANRHFSA-N 487.109 6.056 0 40 JKAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 224810146 QVTQKRHAOAQZBS-NRFANRHFSA-N 485.839 5.605 0 40 JKAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1cc(Cl)ccc1O 224876338 YXSDZSHLAJANOK-DNQXCXABSA-N 460.990 5.717 0 40 JKAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 224905859 PEPBMGJZVDTCHE-SFHVURJKSA-N 493.500 6.342 0 40 JKAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 224916833 QCMQRMASDFJBGC-MHZLTWQESA-N 491.031 5.418 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 224929991 CIQSRXBTURXCIV-MRXNPFEDSA-N 465.396 5.541 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 224975301 JVFNQFUHWKEFKN-KRWDZBQOSA-N 467.462 5.479 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225083533 MZKNKHNJSWKQOE-SANMLTNESA-N 497.639 5.365 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 225249279 MVEYHMAEYMGXBO-ROUUACIJSA-N 481.489 5.867 0 40 JKAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 225578674 CKXVEQFBLYTBAX-UHFFFAOYSA-N 481.836 6.016 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 225615746 QGBNGZSBGYQVBA-RDPSFJRHSA-N 475.098 5.912 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 225649211 NADRTRJNCZGGDH-OAHLLOKOSA-N 471.425 5.308 0 40 JKAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 225744776 RGMOIANHXXVUEQ-HHHXNRCGSA-N 492.660 5.471 0 40 JKAB Cc1cccc(CN(C(=O)CSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225761075 VGEPDHBCIVZKPH-MHZLTWQESA-N 474.670 5.499 0 40 JKAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2N1CC(C)C 225868208 IIDPRIFLKMACMN-UHFFFAOYSA-N 463.559 5.314 0 40 JKAB Cc1cc(C)nc(Nc2cccc(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)c2)n1 225915042 DQPCWSMGKRHLGX-UHFFFAOYSA-N 460.969 5.271 0 40 JKAB CC1CCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)CC1 225978910 OGNUMAUQGJZCFC-UHFFFAOYSA-N 462.038 5.304 0 40 JKAB Cc1cc(C)c(NC(=O)c2ccc(-c3ccc(Br)cc3Br)o2)c(N)c1 226348676 LSWPGZFDGMGEKO-UHFFFAOYSA-N 464.157 5.923 0 40 JKAB CC(=O)O[C@H]1C[C@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1[C@H](C)C1=NC[C@H](C)CC1 253499265 DQCWPGBLFVRMDS-DYVGQARDSA-N 497.720 6.546 0 40 JKAB biogenic C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccc(F)cc3)ccc2O1 257275448 NPLIGQTYYMYBPF-MUUNZHRXSA-N 495.978 5.461 0 40 JKAB COC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCCn3ccnc3C)c2)CC1 257323072 WIQSXOWAHIKYPF-UHFFFAOYSA-N 484.040 5.374 0 40 JKAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C(C)C)cc2)c1 408550917 GGGFSNDUYQTMRY-UHFFFAOYSA-N 452.576 5.245 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1 408555242 ABBIATNJBQOKCC-UHFFFAOYSA-N 495.384 5.454 0 40 JKAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)c1ccccc1 408559066 VGKSLPYBMVQCIR-UHFFFAOYSA-N 484.883 5.421 0 40 JKAB COc1cc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c(OC)cc1Cl 408573322 BCMVOVYBWWJNEJ-VWLOTQADSA-N 482.989 5.384 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1 408574186 CUTJYJLASZGSJY-UHFFFAOYSA-N 499.803 5.489 0 40 JKAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 408597526 XGNPJXSTQNVDQT-LBPRGKRZSA-N 481.323 5.052 0 40 JKAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(Cl)cc3Cl)C(=O)O)o2)c1 408633884 QGFJHBJFYUXCNC-APSNUPSMSA-N 453.303 5.278 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)cc1 408647709 VAPDEECSTACDIX-UHFFFAOYSA-N 496.947 5.350 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cccc(Cl)c3C)cc2)cc1C 408648375 XRHKMHGKPCNHCT-UHFFFAOYSA-N 494.975 5.958 0 40 JKAB CCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408676500 DDJYRMWCOJTDAR-RAWLKHAVSA-N 498.582 5.898 0 40 JKAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1 408680865 RXXQWESYUPSAON-UHFFFAOYSA-N 466.628 5.115 0 40 JKAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(Br)cc2)c1C 408698243 ODYPPVGFBJSMAE-UHFFFAOYSA-N 490.357 5.353 0 40 JKAB Cc1ccc(-c2nc(C(=O)Nc3c(C)cccc3Cl)nn2-c2ccc(Cl)c(Cl)c2)cc1 408698919 SWHLKPAOFGBYTP-UHFFFAOYSA-N 471.775 6.764 0 40 JKAB CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]12 408719802 FSAIQQNFQBISFD-LCAOSWTRSA-N 489.615 6.409 0 40 JKAB COc1cc(-c2nc(O)c3c(C)c(C)sc3n2)ccc1OCc1ccc(Cl)c(Cl)c1 408735448 SAABXBGKKDZJPE-UHFFFAOYSA-N 461.370 6.575 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)cc3s2)c1 408749534 HJSPOAVQVZAKTO-ROUUACIJSA-N 497.642 5.473 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)ccc1OCc1ccccc1 408800036 NBEMSSLZCXCWIB-UHFFFAOYSA-N 496.008 6.089 0 40 JKAB COc1ccc(/C=C2/N=C(c3sc4cc(Br)ccc4c3Cl)OC2=O)cc1OC 408842045 ICDBIVNEFNCRRL-NTUHNPAUSA-N 478.751 5.679 0 40 JKAB CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2C)=N[C@H]1c1ccccc1 408993998 XYOVSJYPKODIBE-SANMLTNESA-N 499.636 5.650 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2c(Cl)cccc2Cl)cc1 409005403 IJLHZJQQVWTGRN-UHFFFAOYSA-N 497.831 5.785 0 40 JKAB O=C1N/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1c1ccccc1 409008988 AYPXBSVYOOLWPU-DEDYPNTBSA-N 483.749 5.779 0 40 JKAB CCCc1sc2nc(SCc3cccc(Cl)c3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409109952 OMRRBAYRAJYMGT-UHFFFAOYSA-N 471.047 6.662 0 40 JKAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1cccc2ccccc12 409198299 BYHKJPHAPJCXLW-YZSQISJMSA-N 478.548 5.910 0 40 JKAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O 409201975 PJSKLJORCGAGIZ-RVZJCZPVSA-N 459.951 5.297 0 40 JKAB Cc1c(Br)ccc(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)c1C 409333536 HUJVZUSBOCRKLA-FQEVSTJZSA-N 477.399 5.115 0 40 JKAB CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cc(C)c(C)cc3Br)cc2)C1=O 409349537 UFEPHWUPMAGTGL-YBFXNURJSA-N 489.391 5.140 0 40 JKAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(C)cc1C 409364465 YBVLUZVTQPXIMV-UHFFFAOYSA-N 460.603 5.686 0 40 JKAB CC(C)Oc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 409364824 MLAMDYYQYJIYQX-MFKUBSTISA-N 486.593 5.248 0 40 JKAB Cc1ccc(SCc2ccc(C(=O)NCCSCc3c(F)cccc3Cl)cc2)cc1 409409751 QSVRNAUILWIYDZ-UHFFFAOYSA-N 460.039 6.743 0 40 JKAB CC(C)Cc1nc(COc2cccc(Cl)c2)c(C(=O)O)cc1-c1ccc(Br)cc1 585265014 CDMQOCDLSRFHBA-UHFFFAOYSA-N 474.782 6.640 0 40 JKAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 654431 JZTMXFBJUVQQBK-UHFFFAOYSA-N 480.973 5.336 0 40 JKAB C[C@]12C(=O)N(c3ccc(I)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 828212 QXMXSSPFTXPTFC-FEIQLAPHSA-N 491.328 5.078 0 40 JKAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2cc(C)cc(C)c2)c1C 871398 KOVUDAJPMRIRTN-UHFFFAOYSA-N 491.396 6.271 0 40 JKAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2ccc(C)cc2)c1C 871538 OFLFSCNHSSSYSB-UHFFFAOYSA-N 456.951 5.238 0 40 JKAB CCOc1ccc(OCC)c(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)c1 902975 DNABQYDSYBXGMS-UHFFFAOYSA-N 464.591 5.336 0 40 JKAB Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(Br)cc4F)c3n2)cc1 1003119 LIRYBSZAEGRCCT-UHFFFAOYSA-N 475.268 5.796 0 40 JKAB CCOc1cccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)s2)c1 1365968 MXFDFTGZFGYEAL-HXUWFJFHSA-N 468.541 5.541 0 40 JKAB CCOc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@@H]2c2ccc(OC)cc2)cc1 1404950 ZGUFNQXQGYFNGV-MHZLTWQESA-N 487.987 5.182 0 40 JKAB CCCCn1c(C)c(C(=O)OCC)c2cc(OC(=O)c3cccc(Cl)c3)c3ccccc3c21 1827553 PTDKQWSKVYPUBJ-UHFFFAOYSA-N 463.961 6.952 0 40 JKAB CCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)c1sc2cc(F)ccc2c1Cl 2088395 YMRFZPLUHDFDBE-UHFFFAOYSA-N 488.005 7.468 0 40 JKAB Cc1c(OC(=O)CCCCCNC(=O)OC(C)(C)C)ccc2c(-c3ccccc3)cc(=O)oc12 2091866 BXXVXEKHNMCVNK-UHFFFAOYSA-N 465.546 5.759 0 40 JKAB biogenic Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2cc(O)ccc2Cl)Nc2ccccc2-3)cc1 2103905 VCCDDOHHNWDNQK-QFIPXVFZSA-N 462.962 6.001 0 40 JKAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(c1ccc(Oc2ccccc2)cc1)C3 2116929 UMHRXANFCMYTSM-UHFFFAOYSA-N 475.544 6.841 0 40 JKAB biogenic C[C@H]1[C@H](C)CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 2117641 WCGUUGGRBIKTOS-FKVIQSHBSA-N 456.711 7.090 0 40 JKAB biogenic O=c1c2c3c(sc2nc(SCc2cccc4ccccc24)n1-c1ccc(F)cc1)CCCC3 2143189 IFTJEOMESNDNFB-UHFFFAOYSA-N 472.610 6.911 0 40 JKAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1OC 2152806 QJLPXAZWQNVILW-FTOZIJPNSA-N 463.618 5.735 0 40 JKAB O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOCCOc1cc(Cl)ccc1Cl 2204434 ROIVVRKWDYRVMB-UHFFFAOYSA-N 489.786 6.119 0 40 JKAB CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(-c2ccc(C(F)(F)F)cc2)c2nc3ccccc3nc12 2232834 LWXVDIZDRZHNLT-MRXNPFEDSA-N 483.538 6.119 0 40 JKAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(C(C)(C)C)cc2)cc1Cl 2250864 ROWBJBHVYLZLEQ-UHFFFAOYSA-N 461.945 6.876 0 40 JKAB CC(C)c1ccc(OCCCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 2303558 UEFIWXWWVCXUCY-UHFFFAOYSA-N 475.032 7.480 0 40 JKAB CCCSc1nc(SCc2ccc(Cl)cc2Cl)c2c3c(sc2n1)CO[C@](C)(CC)C3 2335424 UFZIFRLANWQMBJ-JOCHJYFZSA-N 499.554 8.034 0 40 JKAB CC[C@@]1(C)Cc2c(sc3nc(SCc4ccccc4)n(Cc4ccccc4)c(=O)c23)CO1 2372064 YLPVHOFQZOVTHW-SANMLTNESA-N 462.640 6.040 0 40 JKAB Cc1cc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2c3c(c(=O)oc2c1)CCC3 2385456 MIIYVCXMHYHLJS-UHFFFAOYSA-N 451.828 5.280 0 40 JKAB CSc1nc(SCC(=O)NCc2ccco2)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 2415994 XSMGSBVGNJBMRC-UHFFFAOYSA-N 498.699 5.650 0 40 JKAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3Cl)nnc2-c2ccccc2Cl)cc1 2448587 KFKSMLBLFKMXQS-UHFFFAOYSA-N 497.451 6.897 0 40 JKAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N1CCCc2ccccc21 2628219 UEBFESQTEVQVTB-SFHVURJKSA-N 484.581 5.123 0 40 JKAB C[C@@H](OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)N[C@@H]1CCCc2ccccc21 2640905 DDBDNGJHOPGVAO-IQGLISFBSA-N 484.983 6.294 0 40 JKAB CCOc1ccc(C(=O)c2cnc3ccc(F)cc3c2S(=O)(=O)c2ccc(C)c(C)c2)cc1 2715862 AKEFAXASNPOGNR-UHFFFAOYSA-N 463.530 5.453 0 40 JKAB COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)nc12 2723919 XKJAIKXVYXMIHF-UHFFFAOYSA-N 489.663 5.168 0 40 JKAB C[C@@H](NC(=S)Nc1ccc(F)c(Cl)c1)P(=O)(Oc1ccccc1)Oc1ccccc1 3125963 BQXDTODOXXDGLL-HNNXBMFYSA-N 464.886 6.463 0 40 JKAB O=C(/C=C/c1ccccc1)Nc1ccc(Cc2ccc(NC(=O)/C=C/c3ccccc3)c(O)c2)cc1O 3142782 GCABDSYCLPEMNQ-HBKJEHTGSA-N 490.559 5.992 0 40 JKAB COC(=O)c1ccc(COC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1 3249980 LLCVKZDFDMYVCT-UHFFFAOYSA-N 457.482 5.063 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3ncc(Cl)cc3Cl)n2C2CCCCC2)cc1 3256616 IAIQEGANAVYWDU-UHFFFAOYSA-N 492.432 5.892 0 40 JKAB Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1 3283092 NKUZJKHTUZNQCY-UHFFFAOYSA-N 467.497 5.026 0 40 JKAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1cccc(Oc2ccccc2)c1 3294791 PQQZQSLXFJKLNG-UHFFFAOYSA-N 460.534 5.942 0 40 JKAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3cc(F)ccc3C)c2c1C 3337710 PUBJQPCPOXZIEZ-UHFFFAOYSA-N 467.591 6.660 0 40 JKAB CCCOc1ccc(-c2nn(-c3ccc(Cl)c(Cl)c3)c(=O)c3ccccc23)cc1OCCC 3349548 MYVDLTLPQPTSLQ-UHFFFAOYSA-N 483.395 6.937 0 40 JKAB Cc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2cc3sc(=O)oc3c3ccccc23)cc1 3653674 MSHJTBVWCLIHEZ-UHFFFAOYSA-N 475.547 5.352 0 40 JKAB O=C(COc1ccc(Cl)cc1Cl)N[C@H](C(=O)Nc1cccc(Cl)c1)c1ccc(Cl)cc1 3665314 OHJQAFPUFKZEIW-NRFANRHFSA-N 498.193 6.175 0 40 JKAB COc1ccc2c(c1)c(CC(=O)NC1CCCCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 3671344 SYSUTSLCKTZTMB-UHFFFAOYSA-N 467.009 6.072 0 40 JKAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1 3846945 FLCAXIRTJMKKAX-INIZCTEOSA-N 469.031 6.956 0 40 JKAB biogenic COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 6283117 NHOQDRSHUXTJDI-SFHVURJKSA-N 475.589 5.314 0 40 JKAB Cc1cccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2Cl)c1 6442789 JCXFMPQNPGAYHD-UHFFFAOYSA-N 481.017 5.232 0 40 JKAB COc1ccc(C2=NN(c3nc(-c4ccc(-c5ccccc5)cc4)cs3)[C@@H](c3ccco3)C2)cc1 6924955 VWGFGZKTUXOQQP-HHHXNRCGSA-N 477.589 7.434 0 40 JKAB Cc1cc(C)c2nc3s/c(=C/c4cccc(OCc5ccc(Cl)c(Cl)c5)c4)c(=O)n3c2c1 8426121 MHDMXKLEUCNUEW-WSDLNYQXSA-N 481.404 5.960 0 40 JKAB O=C1[C@@H](Oc2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)N1c1cccc(C(F)(F)F)c1 8430540 XFMPQJNEXNNEOX-SFTDATJTSA-N 461.823 5.623 0 40 JKAB O=C(Nc1cc(Sc2ccccc2)cc(Sc2ccccc2)c1)C12CC3CC(CC(C3)C1)C2 8456988 UJVLXVMAEPQSNY-UHFFFAOYSA-N 471.691 8.144 0 40 JKAB CNC(=O)c1c(NC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)sc2c1CCCC2 8613748 PYWSIFCZSOGTPA-UHFFFAOYSA-N 487.050 5.283 0 40 JKAB CCc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccc(OC)cc2)CC1=O 8755389 BCQXZUHIFBIMIZ-JOCHJYFZSA-N 469.585 5.597 0 40 JKAB O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc(OCc2ccccc2)c1 8832961 OFQHLIISOKBSTR-UHFFFAOYSA-N 480.014 6.169 0 40 JKAB COc1ccccc1NC(=O)[C@H](C)n1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O 8844012 XRFMMESWZXXBGU-INIZCTEOSA-N 459.571 5.212 0 40 JKAB Cc1sc2nc(CSc3ccccc3)nc(NCc3nnc4n3CCCCC4)c2c1C 8848520 LTSNLXUUBLHHBB-UHFFFAOYSA-N 450.637 5.530 0 40 JKAB CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1ccc(C(C)(C)C)cc1 8873915 DRCCLNRJQILCJL-UHFFFAOYSA-N 475.618 5.013 0 40 JKAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)NCc3ccc(F)cc3)nn2)s1 8875875 XJAZYMXAFCSZOS-UHFFFAOYSA-N 480.590 5.132 0 40 JKAB Cc1nc(-c2cccnc2)sc1-c1ccc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nn1 8875946 RISCOQKIJQBURR-UHFFFAOYSA-N 487.532 5.720 0 40 JKAB CC[C@H](CO)Nc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 9016048 KTBQUPDAFIYTJS-CYBMUJFWSA-N 460.669 5.194 0 40 JKAB CC(C)Oc1ccc([C@H](CC(=O)NCC[C@@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)C(C)C)cc1 9033892 XZKPBLMFKDUVKB-XNFLFYSQSA-N 479.705 7.099 0 40 JKAB biogenic COc1ccc(-c2nnc(SCc3nc(-c4ccc(Cl)cc4)no3)n2C[C@H]2CCCO2)cc1 9056311 YBUMZUXOQUXDTI-LJQANCHMSA-N 483.981 5.128 0 40 JKAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(-c5ccccc5)c5c(nc4c23)CCCC5)CO1 9086405 XXEPBLYZKRFCRH-UHFFFAOYSA-N 485.653 6.078 0 40 JKAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccc(C)cc2)c1 9125799 LNFQWIOGSWVTSK-UHFFFAOYSA-N 478.549 5.130 0 40 JKAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)c(C)c2)cc1 9237057 TUUPARANAPSXNV-DNQXCXABSA-N 485.613 5.358 0 40 JKAB CCc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(Cl)cc2)cc1 9238102 JRTWOMVJVNHDIN-YADHBBJMSA-N 476.005 5.559 0 40 JKAB Cc1c(CCC(=O)N(C(=O)NC(C)C)C(C)C)c(=O)oc2cc3oc4c(c3cc12)CCCC4 9303701 XHUUOUYJUZSSPO-UHFFFAOYSA-N 452.551 5.014 0 40 JKAB COc1ccc([C@@H]2C[C@@H](c3ccccc3Cl)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1 9345776 COECLEWRFLNKQY-ZEQRLZLVSA-N 487.991 5.658 0 40 JKAB CCOc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@H]3c2ccccc2OC)cc1OC 9346144 BDIZVKCFHCQOAW-IZLXSDGUSA-N 496.567 5.215 0 40 JKAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc5ccccc5c4s3)cc2)C1 9445210 IWQWHAPAKDYBJL-INIZCTEOSA-N 465.600 5.122 0 40 JKAB Cc1nc(C)c(NC(=O)NCc2ccc(Cl)cc2)cc1NC(=O)NCc1ccc(Cl)cc1 9465220 SYFJXIPYVQKBND-UHFFFAOYSA-N 472.376 5.649 0 40 JKAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cc(Br)ccc2Cl)c1 9467847 LPQRPQIYANZKQU-UHFFFAOYSA-N 495.782 5.164 0 40 JKAB Cn1c(Cc2cccs2)nnc1SCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 9478703 NNJVLWQHLZCVNO-HXUWFJFHSA-N 478.668 5.440 0 40 JKAB C[C@H]1CC2=C(N=C3SC=C(c4ccc(F)cc4)N3[C@H]2c2ccccc2)/C(=C\c2ccccc2)C1 9479519 GTORHARCWNGCHA-KACPUACXSA-N 464.609 8.051 0 40 JKAB CCc1ccc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3ccccc3Br)c2c1 9486724 NAMMGXWMNGXWQB-UHFFFAOYSA-N 488.337 6.783 0 40 JKAB biogenic Cc1c(-c2ccccc2)sc(NC(=O)CSc2nncn2C(C)C)c1C(=O)N1CCCCC1 9593258 XFRMGXFNJPITQT-UHFFFAOYSA-N 483.663 5.253 0 40 JKAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc3c(c2=O)SCC3)c1 9602768 BBHWKCFACLRGPV-UHFFFAOYSA-N 492.453 5.535 0 40 JKAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Br)cc2)n2nc(-c3ccco3)nc2N1 9637113 KSKSDGYXAJMPOD-FQEVSTJZSA-N 476.334 5.228 0 40 JKAB CCOC(=O)c1c(NC(=O)c2cccc(Oc3ccccc3)c2)sc2c1CCN(C(=O)OCC)C2 9639297 NCUGWBDKGBUKSR-UHFFFAOYSA-N 494.569 5.484 0 40 JKAB CCOc1ccc(OCCN2C(=O)CS[C@@H]2c2cccc(NC(=O)c3ccccc3Cl)c2)cc1 9884161 PXBPUGZBBLBGDL-AREMUKBSSA-N 497.016 5.644 0 40 JKAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(C(C)C)cc2)c1 9907939 QPHXJDDAKLECTA-UHFFFAOYSA-N 499.611 5.201 0 40 JKAB COC(=O)c1c(COC(=O)COc2ccc(C3SCCCS3)cc2)nc2ccccc2c1C 9980898 IDIQYZLJMOZBQE-UHFFFAOYSA-N 483.611 5.321 0 40 JKAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3cc(OC)c(OC)c(OC)c3)n2C)cc1 10042137 WDHJKEVHCLJYDE-DQSJHHFOSA-N 490.581 5.196 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2cccc(Cl)c2C)cc1 10110677 CSHQMVIRARJRHR-UHFFFAOYSA-N 485.049 5.210 0 40 JKAB Cc1cc2nc(-c3ccc(CNC(=O)c4cccc(OCc5ccccc5)c4)cc3)oc2cc1C 10120343 HHIUIKRMZHFXFA-UHFFFAOYSA-N 462.549 6.621 0 40 JKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 10331080 DYLFYNUANYNZAA-UHFFFAOYSA-N 454.567 5.476 0 40 JKAB CCOc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1OCc1ccc(Cl)cc1 10434591 COYIXBOBOFBEKU-DEOSSOPVSA-N 478.976 5.585 0 40 JKAB O=C(Nc1nc(-c2ccc(Br)s2)cs1)c1cccc(Oc2ccccc2)c1 11617272 NGLDKYRDDXHXHY-UHFFFAOYSA-N 457.374 6.679 0 40 JKAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 12375982 VNJJDTSYRGKJIG-PMERELPUSA-N 495.022 6.511 0 40 JKAB CC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 12476089 BGFNPFOEWNSAGL-MUUNZHRXSA-N 488.653 6.025 0 40 JKAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC(C)(C)C)c2ccc(C(C)C)cc2)c1 12488193 WRPLSTTZBIWLMY-SANMLTNESA-N 489.616 5.130 0 40 JKAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)nnc1-c1cccnc1 12609329 SSGOJADNDTYZIG-IBGZPJMESA-N 485.613 5.596 0 40 JKAB CCCSc1nnc(SCc2nc3scc(-c4ccc(C)s4)c3c(=O)[nH]2)s1 12763141 CSKYJEBUCSWEPC-UHFFFAOYSA-N 452.677 5.667 0 40 JKAB COc1ccc(-c2nnc(SCCC(=O)Nc3c(C(C)C)cccc3C(C)C)n2C(C)C)cc1 12777152 MXVMWWJSZSRYFD-UHFFFAOYSA-N 480.678 6.902 0 40 JKAB Cc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)nc2Oc2ccc(Cl)cc2C)cc1 12955020 CSFLHMJPNXCNME-UHFFFAOYSA-N 450.947 6.039 0 40 JKAB COc1cc2c(cc1OC)CN(Cn1nc(-c3ccc(C)cc3)n(-c3ccc(C)cc3)c1=S)CC2 13071200 ZKDDHVRELJLQSM-UHFFFAOYSA-N 486.641 5.720 0 40 JKAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CN1CCN(c2ccccc2C)CC1 13096831 RDOIZOVMDNFXLF-UHFFFAOYSA-N 498.048 5.314 0 40 JKAB O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)NC(=S)N(c2ccccc2)[C@]1(O)C(F)(F)F 13109394 HGLCUJPNKOOZOT-MIZPHKNDSA-N 490.934 5.526 0 40 JKAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)cc12 13114256 QMPWOTMJTUKXHB-CYBMUJFWSA-N 466.950 5.080 0 40 JKAB Cc1ccc(C)c(-n2c(-c3ccc(Br)cc3)cs/c2=N/C(=O)c2ccccc2F)c1 13146928 GVWMBCLHJIYYIV-SOYKGTTHSA-N 481.390 6.465 0 40 JKAB COc1ccc(OC)c(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13498188 KVUHVRGXMOWZAS-SANMLTNESA-N 496.604 5.280 0 40 JKAB CCC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499475 PSTBVDROMODQKQ-AREMUKBSSA-N 488.636 5.773 0 40 JKAB CCCC[C@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)[C@H]2ON1c1ccccc1 13513369 VEZFHJVGNZZXTO-CTZQYXLCSA-N 450.579 5.370 0 40 JKAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 13871281 UPIAKXBTLPFUCV-CYBMUJFWSA-N 465.406 5.555 0 40 JKAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 14157334 IKKHOXPJUIMMFK-OAHLLOKOSA-N 491.573 5.068 0 40 JKAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)ccc3O)nc2c1 14275193 YQJRVRBDPQKFAC-UHFFFAOYSA-N 493.588 6.557 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3n2)cc1 14275785 WCJRAXUAGJAVHY-MDWZMJQESA-N 476.005 5.471 0 40 JKAB Brc1ccc(-c2csc(N3CCn4c5c(c6ccccc64)CCC[C@@H]53)n2)cc1 15321128 XOOIUCBXGNXLOL-NRFANRHFSA-N 450.405 6.425 0 40 JKAB COc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCCCC2)cc1OC 15441134 MHVXKWVCWUBOTN-VWLOTQADSA-N 464.631 6.210 0 40 JKAB CCOC(=O)C1CCN([C@@H](c2cccs2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 15441212 NKWGKYCEXIGJEH-QHCPKHFHSA-N 482.671 6.043 0 40 JKAB Cc1cc2c(cc1CNC(=O)Cn1cc(C(=O)C3CCCCC3)c3ccccc31)OCCCO2 15867256 XSCQECJNYSJTBT-UHFFFAOYSA-N 460.574 5.190 0 40 JKAB COc1cc(C(=O)OCC(=O)N2[C@@H](C)CCC[C@H]2C)ccc1OCc1ccc(Cl)cc1Cl 15913602 MMOZPWGOBNNEBL-IYBDPMFKSA-N 480.388 5.527 0 40 JKAB COc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 16195433 VXJYLPHLZYVATJ-OAQYLSRUSA-N 476.798 5.513 0 40 JKAB Cc1ccc(S(=O)(=O)N2C(=S)NC(c3ccccc3Cl)=C[C@H]2c2ccccc2)cc1 16310082 JRJGMPODZMETKC-QFIPXVFZSA-N 455.004 5.310 0 40 JKAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1OCC 16751030 QKEZGXPOPJZJJR-DFBJGRDBSA-N 477.557 5.095 0 40 JKAB Cc1ccc(C)c(NC(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)c1 17026280 YZHPOELVIATUQE-UHFFFAOYSA-N 452.630 5.985 0 40 JKAB COc1cc([C@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)ccc1OCC(C)C 19312322 WMMUELOJTXDCQJ-RUZDIDTESA-N 498.645 5.675 0 40 JKAB Cc1[nH]nc(O)c1[C@H](c1c(C)[nH][nH]c1=O)c1c(OCc2ccc(Cl)cc2)ccc2ccccc12 19823855 SGQWLYBDZRLXAB-UHFFFAOYSA-N 474.948 5.314 0 40 JKAB O=C(Nc1cccc(CN2CCOCC2)c1)c1ccc(COc2ccc(Br)cc2)cc1 19850840 KPVZAKSYRGQHBY-UHFFFAOYSA-N 481.390 5.113 0 40 JKAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)c1ccc(CN2CCCc3ccccc32)cc1 19933789 BHDQIQSYRAPVDA-UHFFFAOYSA-N 480.583 6.288 0 40 JKAB COc1cccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 20049653 SZPPXQFARMQRHP-AREMUKBSSA-N 480.630 5.103 0 40 JKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CSCc3c(F)cccc3Cl)c2)cc1 20110678 UKJOLBWDHIKWJD-UHFFFAOYSA-N 485.024 6.901 0 40 JKAB CSc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCN(C)CC2)cc1 20192890 RQEKLATZMOSROY-QFIPXVFZSA-N 455.649 5.269 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccc(C(C)C)cc2)cc1 20235329 VWWWJAMHQMXAQA-UHFFFAOYSA-N 471.022 5.914 0 40 JKAB CCc1n[nH]c(SCc2ccc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2)n1 20611434 LGSZUIYCVDYAES-UHFFFAOYSA-N 473.385 6.479 0 40 JKAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(Cc2cccc3ccccc23)CC1 20730210 QGEJSCIFNKCLFP-DEOSSOPVSA-N 478.390 5.027 0 40 JKAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1cc(Br)ccc1Cl 20988979 TVIPDIQIIKEYKV-UHFFFAOYSA-N 457.755 5.327 0 40 JKAB CC(C)c1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 21124308 BKYDWIYHGFNXII-XOBNHNQQSA-N 479.624 5.824 0 40 JKAB CCOc1ccc2nc(Sc3ccc(Cl)cc3)c(/C=C3/SC(=N)N(C(C)=O)C3=O)cc2c1 21596694 WZXAXYJLVNOGAT-HHZJYHKJSA-N 484.002 5.836 0 40 JKAB COc1ccc(Cc2nc3c4c(C)c(C)n(-c5ccccc5Br)c4ncn3n2)cc1OC 21801671 VROBAQQLCSQSPC-UHFFFAOYSA-N 492.377 5.056 0 40 JKAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 22509233 JOJGQBQCVXHQJP-QFIPXVFZSA-N 472.994 5.554 0 40 JKAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1)c1ccc(C)cc1 22514671 SLVAYVGJDQBOHP-RUZDIDTESA-N 450.604 5.151 0 40 JKAB CCCC(=O)Nc1nc2ccc(NC(=O)c3cc(Br)cc(C)c3OC)cc2s1 22569726 BQGKZYXOBMXRIO-UHFFFAOYSA-N 462.369 5.367 0 40 JKAB Cc1c(-c2ccc(Cl)c(Cl)c2)nn(Cc2ccc(Cl)cc2)c1-c1ccc(Cl)c(Cl)c1 22757104 HRHQZOLMMRSOIO-UHFFFAOYSA-N 496.652 8.841 0 40 JKAB Cc1ccc(CNC(=O)c2scc(-c3ccccc3)c2S(=O)(=O)N(C)c2ccc(F)cc2)cc1 23125926 ROPSMUNXCUCPGC-UHFFFAOYSA-N 494.613 5.618 0 40 JKAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3cc(C(C)(C)C)no3)[C@H]2c2ccccc2OC)cc1 23968266 JLOPIAFJCFIWCS-CJFMBICVSA-N 477.561 5.112 0 40 JKAB Cc1cc(C)c(C)c(Cn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1C 31903667 QBSHOORNHJPGLK-OAQYLSRUSA-N 458.005 6.492 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccccc1C 33607695 LVVXECSIYRGXIT-UHFFFAOYSA-N 482.580 6.816 0 40 JKAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(Cl)ccc1C)C(c1ccc(OC)cc1)=N2 35372873 IHUXCZONDMRZCU-UHFFFAOYSA-N 485.053 5.042 0 40 JKAB COC(=O)c1c(/C=C/c2ccc(-c3ccc(OCc4ccccc4)cc3)s2)cccc1OC 35973543 PITCKLJFGUUIEZ-DTQAZKPQSA-N 456.563 6.960 0 40 JKAB COc1ccc2[nH]cc(CCN3C(=O)c4n[nH]c(-c5ccccc5)c4[C@@H]3c3ccc(O)cc3)c2c1 36360920 LSWLNPBKGTXWIH-MHZLTWQESA-N 464.525 5.060 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(OC(C)C)cc3)ccc2C)c(C)c1 38754497 PYULUBFTYUUFLG-UHFFFAOYSA-N 466.603 5.130 0 40 JKAB COc1ccccc1[C@H](CNC(=O)c1[nH]c2ccc(Br)cc2c1Cl)N1CCCC1 40144915 LBNVVEABOXNDSI-SFHVURJKSA-N 476.802 5.159 0 40 JKAB COc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1Cl 67207937 PUBSSLHTEYTPEO-UHFFFAOYSA-N 492.841 5.404 0 40 JKAB Cc1ccc(C)c(N2CCN(c3nc4c(-c5cccc(Cl)c5)nnn4c4ccccc34)CC2)c1 67262718 VUNINNQVZVORQP-UHFFFAOYSA-N 468.992 5.541 0 40 JKAB CC[C@@H](Sc1nc2ccsc2c(=O)n1CCc1ccccc1)C(=O)Nc1cccc(OC)c1 67335217 FPFAOCIDXGPUCE-OAQYLSRUSA-N 479.627 5.219 0 40 JKAB Cc1ccc(C)c(NC(=O)CCc2nc(CSc3nc(-c4ccc(Cl)cc4)cs3)no2)c1 95481936 PKDWSGXAFCTWAB-UHFFFAOYSA-N 485.034 6.327 0 40 JKAB CC(C)Oc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1 96115808 NUROWUSADGXUDA-IBGZPJMESA-N 458.466 5.099 0 40 JKAB biogenic COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(NCc2c[nH]cn2)cc1-c1cccc2ccccc12 96171439 TUQRZGWNDBXSNP-AREMUKBSSA-N 470.573 5.160 0 40 JKAB in-vitro O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100516133 GBAMHVNDWHYNBF-QXVOXHNYSA-N 475.504 5.059 0 40 JKAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)c(C)c1 100567738 YKZHEVOCXRDOPM-NXPNQGMMSA-N 473.998 5.255 0 40 JKAB COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H]3C[C@H]4C(C(C)C)=C[C@@]3(CC[C@@H]12)c1c(OC)ccc(OC)c14 100747861 RBBZVTLSFMUCIE-FFJCQRLOSA-N 452.635 6.421 0 40 JKAB biogenic COc1ccc(C(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1 101346808 DKWFQOKDALLOFK-UHFFFAOYSA-N 495.915 5.400 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3ccccc3)s/c(=N\c3ccccc3)n2Cc2ccccc2)cc1 101361521 NGENKPXFDDNXRJ-KTMFPKCZSA-N 475.617 7.058 0 40 JKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(N(C)C)cc1 102675371 HWSHRYFTGHYBCB-VUQRSUGQSA-N 472.610 5.891 0 40 JKAB C[C@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(-c4ccccc4F)n3CCc3ccccc3)cc21 102896465 XLCCCEAQVGWBRK-QGZVFWFLSA-N 486.572 5.358 0 40 JKAB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 106758002 LNELVLFVLWVQAJ-PDGQHHTCSA-N 479.339 5.317 0 40 JKAB Cc1cccc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222752292 UISLMEMUOQPPOJ-HHHXNRCGSA-N 460.593 5.089 0 40 JKAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C)cc1 222819762 USIKETULIVEQRI-RUZDIDTESA-N 483.439 5.621 0 40 JKAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 222820107 DTITVKRUZBJKOA-MRXNPFEDSA-N 451.007 5.044 0 40 JKAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(c1)CCCC2 223063487 VLHFMEHPWQWNFU-QHCPKHFHSA-N 475.054 5.275 0 40 JKAB CCOCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223072636 YROXGOUZWJDRPO-MHZLTWQESA-N 493.047 5.065 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1C(C)C 223286935 BHXXWBVWBNWETO-HNNXBMFYSA-N 487.449 5.077 0 40 JKAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(C)ccc1C 223354556 HIMGKZZIHQYQCN-NAKRPHOHSA-N 486.656 5.545 0 40 JKAB O=C(NCCC1=CCCCC1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223364799 BZHQLSWIRZHZGF-SSEXGKCCSA-N 482.624 5.842 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 223402399 XAFZQFFIYHEGFF-JOCHJYFZSA-N 459.030 5.564 0 40 JKAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(F)cccc1Cl 223408750 UKLDBKNSTWSOTI-OAQYLSRUSA-N 483.024 5.574 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1F 223422463 NVFGDSJKPLNDJD-ATIYNZHBSA-N 476.592 5.068 0 40 JKAB O=C(NCc1ccccn1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223423076 FDBHKJZCSGVSDR-NDEPHWFRSA-N 483.999 5.364 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 223456031 NKSVYDMPGUXDIH-VWLOTQADSA-N 464.606 5.084 0 40 JKAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 223537735 UYZOJQCQMMVBAS-NRFANRHFSA-N 465.421 5.403 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1c(Cl)cccc1Cl 223777861 ORVMJFLRLFAZQX-RUZDIDTESA-N 499.438 5.321 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1 224241590 ABDUYMWTSMDQIZ-AREMUKBSSA-N 479.020 5.194 0 40 JKAB Cc1ccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1 224283330 LLKRWEWLDLMHLP-SSEXGKCCSA-N 498.711 6.606 0 40 JKAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 224316648 BSPKGWDEHFWRPU-KRWDZBQOSA-N 467.462 5.416 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCc3ccc(Cl)cc3)c2)cc1 224399973 MUHRHJJQJVOBFS-UHFFFAOYSA-N 463.386 5.075 0 40 JKAB CCCc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 224405463 LTGZCURUBHOTIZ-UHFFFAOYSA-N 487.021 5.211 0 40 JKAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)c1C 224421148 FACXZCGYRJZHQT-GOSISDBHSA-N 465.421 5.179 0 40 JKAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)c1 224524876 GWGDMRYKAVYOPV-RPWUZVMVSA-N 460.990 5.711 0 40 JKAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COc3ccc(OC)cc3)c2)cc1 224604293 STTLOPSRFIAFAJ-UHFFFAOYSA-N 477.557 5.882 0 40 JKAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224638814 RNFFZHHKDIXNOY-VWLOTQADSA-N 487.109 6.121 0 40 JKAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1COc1ccc2ccccc2c1 224641011 WAGLUIFZIBPCPA-UHFFFAOYSA-N 476.370 6.832 0 40 JKAB Cc1ccc(SCCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224739052 PSMGXUQRPUDDOW-MHZLTWQESA-N 474.670 5.642 0 40 JKAB Cc1ccc(CN(C(=O)Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846638 WETJKNLASUTYMQ-SANMLTNESA-N 497.466 6.009 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 224914591 TXYQZAVDHXOPGT-MRXNPFEDSA-N 483.461 5.179 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 224976996 YOSLUMNTEBSNPR-CYBMUJFWSA-N 476.231 5.786 0 40 JKAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1cccc2ccccc12 224981011 FSKUVOKPQZOBJH-SSEXGKCCSA-N 496.626 6.076 0 40 JKAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 225032341 VROSDVYEYYOOJN-JOCHJYFZSA-N 458.602 5.161 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)C(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1 225190831 ZSXZXXHMKGBDCE-HNNXBMFYSA-N 476.948 5.023 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 225306491 OZISWDYTTWCYBF-OAQYLSRUSA-N 465.421 5.323 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 225306523 OZISWDYTTWCYBF-NRFANRHFSA-N 465.421 5.323 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1 225339764 VVUWHKDXFUENGU-FTJBHMTQSA-N 469.614 5.291 0 40 JKAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 225344451 GTDNJLORTMLDLI-WMZOPIPTSA-N 465.421 5.321 0 40 JKAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 225354302 VEJNFIARXFQNJN-SANMLTNESA-N 466.691 5.776 0 40 JKAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1Cc1ccco1 225546217 YDOIPZZRXLNJLZ-RRPNLBNLSA-N 499.640 5.088 0 40 JKAB Cc1ccccc1CSCCCNC(=S)Nc1ccc(CSc2ccccc2)cc1 225600781 UMVOIPFOWYYVPA-UHFFFAOYSA-N 452.714 6.897 0 40 JKAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 225659475 UZHUIJHWSUSGAW-MRXNPFEDSA-N 485.452 5.555 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 225693794 QCBHQSNBAFKZIT-MBSDFSHPSA-N 495.516 6.257 0 40 JKAB Nc1nnc(/C=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Br)c2)o1 226341873 GKXDAJVIJAYITH-CMDGGOBGSA-N 456.727 5.970 0 40 JKAB CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C)[C@@H](O)[C@@H]1O 248328655 CDDWAYFUFNQLRZ-FEIQGOISSA-N 474.726 5.083 0 40 JKAB endogenous,in-man CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C 256447743 USLXSBTYECTZSS-NFXZJBNTSA-N 476.742 5.161 0 40 JKAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)c3cccc(Nc4ncccn4)c3)C2)n1 257203072 AOONHSBYAXJXBI-NRFANRHFSA-N 465.557 5.311 0 40 JKAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@@H](c2cccc(-c3cccc(Cl)c3)n2)C1 257215477 CQGNDXJGZFCEPI-HSZRJFAPSA-N 456.977 5.667 0 40 JKAB C[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1ccc(Cc2ccccc2F)nc1)[C@H]3Cc1ccccc1 257252940 JWUCXMGXTRNTDE-UFEOFEBPSA-N 469.604 5.168 0 40 JKAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)c4cccc(Oc5ncccn5)c4)C3)n2)c1 257265369 LYJPEWKQSOTMJG-XMMPIXPASA-N 464.569 5.583 0 40 JKAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(Cl)c3)ccc2C)c1 408547764 MLTANNSPPPIMHY-UHFFFAOYSA-N 493.810 5.772 0 40 JKAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1NC(=O)c1ccccc1F 408558415 RLCUIKCEIAPQCH-UHFFFAOYSA-N 483.348 5.584 0 40 JKAB CCc1s/c(=N\C(=O)c2cc(Cl)ccc2OC)n(CC)c1-c1ccc(Cl)c(Cl)c1 408564039 XEGIJIHQYNUKDQ-DAFNUICNSA-N 469.821 6.509 0 40 JKAB COc1ccccc1Oc1ccc(NC(=O)COc2ccc(C3SCCS3)cc2)cn1 408567299 CVQSZUIJSUQSJV-UHFFFAOYSA-N 454.573 5.379 0 40 JKAB Cc1cc(C)cc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3Cl)cc3cc(Cl)ccc32)c1 408575706 FLWNXKTUNRCNGM-UHFFFAOYSA-N 495.366 5.526 0 40 JKAB Cc1ccc(C)c(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(C)c(C)c3)cc3cc(Cl)ccc32)c1 408579710 OLEHJHNIZKPTOZ-UHFFFAOYSA-N 488.975 5.489 0 40 JKAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(Cl)c2)cc1 408618927 GRUPNCIHOOXTCP-UHFFFAOYSA-N 488.993 5.174 0 40 JKAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1C 408644661 HOQPGLKZUTZVNQ-JOCHJYFZSA-N 488.584 5.625 0 40 JKAB O=C1[C@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408645650 AGCVSEOJFKEXGH-LMHXZZLNSA-N 488.292 5.803 0 40 JKAB C[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC[C@@H](C)C[C@H]2C1=O 408646326 ISPNLVAZKNAVID-LVFSCSRESA-N 487.383 5.043 0 40 JKAB C[C@@H]1CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C(=O)c3ccccc3)C(=O)[C@@H]2C1 408646329 ISPNLVAZKNAVID-VVWQDTPRSA-N 487.383 5.043 0 40 JKAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4cc(C)ccc4C)C3)c2)c(C)c1 408649424 YDXDBFKFFAUDAB-JOCHJYFZSA-N 455.558 5.164 0 40 JKAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 408650227 ZXZMXJIQVYJGSX-OAHLLOKOSA-N 485.765 5.886 0 40 JKAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NC(c2ccccc2)c2ccccc2)cc1 408674590 AKFJSMDSXQJLEJ-UHFFFAOYSA-N 460.533 5.703 0 40 JKAB Cc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3cccc(Cl)c3C)n2)cc1Cl 408698976 QOAPTEJGQYIQII-UHFFFAOYSA-N 455.320 6.249 0 40 JKAB CCOC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)NC3CCCCC3)cc2s1 408748208 ACUQOEVULCOECG-UHFFFAOYSA-N 497.642 5.266 0 40 JKAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)S1 408803274 NCZWPVOHORIMQT-UHFFFAOYSA-N 461.563 5.354 0 40 JKAB O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1OC(=O)c1ccc(Br)cc1 408840312 AMALIAVNRWQKCX-YLGLTRLVSA-N 474.310 5.678 0 40 JKAB CSc1cccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1 409024396 KQMGCULEQIDGNC-UHFFFAOYSA-N 454.617 5.244 0 40 JKAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2CC[C@H](C(C)(C)C)C[C@H]2[C@]1(O)C(F)(F)F 409085482 DAMYSSOBDOJQCP-GAYGKOFMSA-N 481.342 5.672 0 40 JKAB Cc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccc(Cl)cc2)cc1C 409103927 XMMXSGHHNVUCKS-UHFFFAOYSA-N 474.844 7.804 0 40 JKAB Cc1ccc(Cl)cc1NCc1c(OCc2ccc(Br)cc2)ccc2ccccc12 409120393 ZGHQZGGNBATLBN-UHFFFAOYSA-N 466.806 7.755 0 40 JKAB O=C(COc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1)Nc1ccccc1 409126789 CDUBSMQXYSEDCU-PXLXIMEGSA-N 450.560 5.321 0 40 JKAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409150348 BPSIADVNNRJAQK-QHCPKHFHSA-N 479.650 5.279 0 40 JKAB Fc1ccc(COc2c(Br)cc(Br)cc2CNc2ccccc2Cl)cc1 409177461 AYIWOMXMLPYSQL-UHFFFAOYSA-N 499.605 7.195 0 40 JKAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 409193805 MQXVFLFVDZUUOE-WOJGMQOQSA-N 496.368 5.575 0 40 JKAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C1=O)Nc1cccc(F)c1 409249103 MQSLIWNKBWDMJM-WSDLNYQXSA-N 480.492 5.219 0 40 JKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409265242 TYTVZGQKIMXYNN-KWKXUMAYSA-N 463.408 7.542 0 40 JKAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409354624 AGQMHSDWLVGZDK-CQSZACIVSA-N 492.432 5.135 0 40 JKAB Cc1csc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)n1 409360124 LDGNMAFLSUZKOV-UHFFFAOYSA-N 474.464 5.051 0 40 JKAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)ccc1OCC(C)C 409362903 SJKQYZAQMQXTTA-OYKKKHCWSA-N 490.581 5.558 0 40 JKAB C[C@@]1(Cc2ccccc2Cl)Cc2cc(C(=O)N(CCC(=O)O)Cc3cccc(F)c3)ccc2O1 585267506 OTZGZNMMFFPPSQ-HHHXNRCGSA-N 481.951 5.533 0 40 JKAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCCn4ccnc4C)cc3)CC2)c(C)c1 585274215 UFMMGQIJLKLNSF-LJAQVGFWSA-N 477.649 5.073 0 40 JKAB COc1ccccc1N(C)CCC(=O)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643557744 VRUBLSFURNRBSQ-UHFFFAOYSA-N 491.676 5.648 0 40 JKAB Cc1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CCO3)n2)s1 2037834767 LZFLKWXVCPODGQ-HSZRJFAPSA-N 492.626 5.019 0 40 JKAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](OC(=O)c5ccccc5)CC[C@@H]4[C@@H]3C(=O)C[C@H]2C1 2049238283 BRNCZORGZCWDRZ-FSBOQJNTSA-N 452.591 5.365 0 40 JKAB O=C(NC[C@@H]1CCC2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)CO1)OC1CCCC1 2056225090 BSNBQBJCLUYUEG-NRFANRHFSA-N 454.533 5.135 0 40 JKAB O=C(c1ccc(Br)cc1)[C@@H](Cn1cncn1)[C@H](Sc1ccccc1)c1ccccc1 630097 CVCNPMAJRAVWTC-ISKFKSNPSA-N 478.415 6.073 0 40 JKAB O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 674711 IRXXQCTZUCNISR-WBVHZDCISA-N 455.267 6.103 0 40 JKAB O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCS[C@H]1c1ccccc1 713653 KMDBCPIQCNLXTE-SFHVURJKSA-N 495.192 5.206 0 40 JKAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)N[C@@H](C)c2ccccc2)cc1 884375 PJWZNJCKSVMZCK-IBGZPJMESA-N 487.625 5.183 0 40 JKAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCO2 1333509 IFUDVNIYJMUNGV-XMMPIXPASA-N 480.561 5.453 0 40 JKAB aggregator CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CCCC[C@@H]4C)n12)CC[C@@H](C)C3 1376551 VUJPJZKAHYDESQ-CABCVRRESA-N 457.669 5.080 0 40 JKAB O=C(Nc1ccc(Br)cc1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1651998 FRKCTMHUNZCPCP-UHFFFAOYSA-N 464.357 7.327 0 40 JKAB O=C(NCCc1ccccc1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 1806124 PGODUNWZIOBWAS-HFTWOUSFSA-N 496.994 6.262 0 40 JKAB CSc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)c(Cl)c4)n12)CC[C@H](C)C3 1826651 QKIMEXJXAPFZBA-JTQLQIEISA-N 481.499 6.785 0 40 JKAB CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 2150140 LZCSYIOXSMLGCD-HSZRJFAPSA-N 471.509 5.379 0 40 JKAB biogenic COc1ccc(CN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2cccc(O)c2)cc1 2203743 AZUXLBASCHOKRB-QHCPKHFHSA-N 461.901 5.214 0 40 JKAB COc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3ccccc3F)sc2c1 2210793 VTHFBMUWKNOQIH-QFIPXVFZSA-N 472.497 5.609 0 40 JKAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc1 2212024 AATQNHTXSHHEJG-OAHLLOKOSA-N 496.057 6.921 0 40 JKAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)ccc1OCC(C)C 2420576 OKSFYXKJYCRKFW-DEOSSOPVSA-N 459.498 5.175 0 40 JKAB C[C@@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)Nc1ccccc1-c1ccccc1 2658295 UUFFIGVIRXBBKH-OAHLLOKOSA-N 450.564 6.207 0 40 JKAB COc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cccc(OC)c2O3)c1 2693261 KWHZGUOMFARZAM-UHFFFAOYSA-N 485.565 5.588 0 40 JKAB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12 2723861 MDHAWNYDFYOZPO-UHFFFAOYSA-N 498.029 5.652 0 40 JKAB aggregator CC[C@@H](C)N1C(=O)c2ccc(C(=O)Oc3ccc4c(=O)c(Oc5cccc(C)c5)coc4c3)cc2C1=O 2888722 BRPUZUURSQGJKQ-QGZVFWFLSA-N 497.503 5.507 0 40 JKAB Clc1ccc(CSCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)cc1 3134813 XMUWTAACMDEYHZ-UHFFFAOYSA-N 472.466 7.300 0 40 JKAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nc4ccc(SC(F)F)cc4s3)cc12 3178426 UBXROFNSGDTOAP-UHFFFAOYSA-N 472.567 6.572 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@@H]2Sc2nc(C)cc(C)n2)cc1 3227050 QLWLTAJPTCNJBZ-ZEQRLZLVSA-N 461.612 5.422 0 40 JKAB Cc1ccc(NC(=O)c2cccc(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)c2)c(C)c1 3232050 JYYNTEHUBMBLHQ-UHFFFAOYSA-N 478.983 7.563 0 40 JKAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ncc(Cl)cc1Cl 3269931 UQWMJVFHUUFWPA-UHFFFAOYSA-N 452.297 5.399 0 40 JKAB O=C(NCc1ccc(Cl)cc1Cl)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 3288790 OHVCTESBAWJIAZ-UHFFFAOYSA-N 475.397 5.065 0 40 JKAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)c1C 3321417 AZNGYYOFQVAUEA-UHFFFAOYSA-N 495.988 5.136 0 40 JKAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)Nc4ccc(F)cc4F)c4ccccc4n3)ccc2c1 3347353 VYNFEPWHYILSKJ-UHFFFAOYSA-N 498.485 6.137 0 40 JKAB O=C(CSc1nc2scc(-c3ccccc3Cl)c2c(=O)n1CCc1ccccc1)NC1CC1 3441900 MDXHIKGXRSRLIE-UHFFFAOYSA-N 496.057 5.392 0 40 JKAB Fc1ccc(-c2csc(-n3nc(-c4ccc(Br)cc4)cc3C(F)(F)F)n2)cc1 3766622 YYLRXOUIBQNEGH-UHFFFAOYSA-N 468.273 6.583 0 40 JKAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1cccs1 4122704 DSVJIUPEGPVVHS-UHFFFAOYSA-N 487.881 5.676 0 40 JKAB Cc1ccc(C)c(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)c1 4176417 VYHVSJRIGWIMGX-ZQFKLAOWSA-N 458.355 5.207 0 40 JKAB CC(C)(C)[C@@H]1CCc2c(sc3ncnc(SCC(=O)N4CCCc5ccccc54)c23)C1 6075258 BZCLVHCQLAYCOT-QGZVFWFLSA-N 451.661 5.914 0 40 JKAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1cc(C)c2ccccc2n1 6154191 UBZANHHYKCYMOH-UHFFFAOYSA-N 492.622 6.188 0 40 JKAB O=C(O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2Cl)cc1 8437701 TUTJSYMYPNACRG-UUYOSTAYSA-N 497.931 5.993 0 40 JKAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)cc1 8708171 MDLBMQNSMCTFSH-QGZVFWFLSA-N 496.596 5.493 0 40 JKAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1)NCCc1cccs1 8753489 HFXNABOLWSEIIU-UHFFFAOYSA-N 462.040 5.068 0 40 JKAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)sc2c1 8833118 DDCFMFAFYXITRW-UHFFFAOYSA-N 488.037 7.205 0 40 JKAB Cc1c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)oc2ccc(Cl)cc12 8869829 LVMDROUZJOZNMX-HXUWFJFHSA-N 474.022 5.522 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3ccc(Cl)cc3)c3cc(Br)ccc32)c1 8927680 AYEXJZLASXTDLJ-VWLOTQADSA-N 498.804 5.727 0 40 JKAB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3cc(C)ccc3C)c3cc(Br)ccc32)c1 8927743 MJGLETKWHLWCKM-MHZLTWQESA-N 492.413 5.690 0 40 JKAB FC(F)(F)c1ccccc1/C=C/C1=NN(c2ccccc2)[C@H](c2ccccc2C(F)(F)F)C1 9031873 RIGWXFFSMKKIQB-NSFRLNINSA-N 460.421 7.745 0 40 JKAB COc1ccc(OC)c(NC(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)c1 9101298 PUTWCGUSRZSDHC-UHFFFAOYSA-N 479.483 5.058 0 40 JKAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 9285145 XCEXIDXUWYYWLS-UHFFFAOYSA-N 479.480 5.467 0 40 JKAB CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(C)n1-c1ccc(F)cc1 9296238 WTJFOAKEPFFNSG-UHFFFAOYSA-N 463.376 5.079 0 40 JKAB CC(C)(C)c1ccc([C@@H]2CC(=O)c3cnc(Nc4nc(-c5ccccc5)c5ccccc5n4)nc3C2)cc1 9344634 ZGRJNXMNHUFRBC-QFIPXVFZSA-N 499.618 7.041 0 40 JKAB CCOc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(C)ccc2O[C@H]3c2cccc(OC)c2)cc1OC 9345746 CDOZLJFKSMXDKR-NSOVKSMOSA-N 496.567 5.215 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1 9354775 TTYIGXLSHHPQDP-UHFFFAOYSA-N 451.573 5.275 0 40 JKAB Cc1cccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)c1 9367700 UWBORUKKORNIHP-UHFFFAOYSA-N 450.951 5.797 0 40 JKAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1ncnc2sc(-c3ccccc3)cc12 9376198 APQWJCCJTPBLML-UHFFFAOYSA-N 483.018 5.201 0 40 JKAB CCc1ccc2occ(CC(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)c2c1 9430867 DVMDFVZCXFDGNU-UHFFFAOYSA-N 472.928 6.828 0 40 JKAB O=C(COC(=O)c1cc(-c2cccnc2)nc2ccccc12)Nc1c(Cl)cccc1Cl 9438593 OWCCEULDIGOTEC-UHFFFAOYSA-N 452.297 5.399 0 40 JKAB CSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1=C(N2)c2cc(Cl)ccc2O[C@@H]1c1ccccc1 9478771 AYOPOLLLXCLXSD-DNQXCXABSA-N 473.001 6.522 0 40 JKAB COc1ccc(-c2nc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)sc2C)cc1 9585671 YCMGXXMFUMXRDD-SFHVURJKSA-N 469.994 5.271 0 40 JKAB COc1cc(C(=O)N(Cc2cccnc2)c2nc3cc(C)cc(C)c3s2)cc(OC)c1OC 9829756 MTLXGCAQOIERLT-UHFFFAOYSA-N 463.559 5.181 0 40 JKAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(OCc3ccc(F)cc3)cc2)n2ncnc2N1 9906978 AOZCAQBGKXSMOX-DEOSSOPVSA-N 489.938 5.577 0 40 JKAB COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(Br)cc4)c3n2)cc1 9934564 OXNGTKOBKVOVKF-UHFFFAOYSA-N 462.269 6.186 0 40 JKAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccc2c(Br)cccc12 10119915 BISIGHMOXIDZFU-UHFFFAOYSA-N 480.347 5.029 0 40 JKAB O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 10120114 YKCLSNZKSPRGGA-UHFFFAOYSA-N 463.320 7.238 0 40 JKAB O=S(=O)(c1ccc(Br)cc1)c1nc(-c2cccs2)oc1NCc1ccccc1 10272070 FQNCEMYVSRTQLF-UHFFFAOYSA-N 475.389 5.611 0 40 JKAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2ccc(F)cc2F)cc1 10336323 MIQQLFCVCPNMEV-UHFFFAOYSA-N 485.339 5.490 0 40 JKAB Cc1c(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 11867546 UQSGSVHLGLKWIC-UHFFFAOYSA-N 461.514 5.041 0 40 JKAB Cc1cc(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)ccc1Br 12311980 LXTPRNYDQTWJRC-UHFFFAOYSA-N 450.336 5.325 0 40 JKAB O=C(NCc1ccccc1)c1cnn(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1C(F)(F)F 12338656 SFRLNQYECWQAPD-UHFFFAOYSA-N 497.329 6.251 0 40 JKAB COc1ccc(C2=NO[C@H]([C@@](C)(O)CC[C@@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@@]3(C)O)C2)cc1 12402427 GCMAYKSXNKXCQZ-VXKWWYLSSA-N 457.655 5.713 0 40 JKAB CCCn1nc2ccccc2c1[P@](=Nc1ccccc1OC)(Oc1ccc(F)cc1)C(C)(C)C 12491710 QJGIOBLOKWRGOL-UMSFTDKQSA-N 479.536 7.545 0 40 JKAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(NC(=O)c3ccccc3)cc2)n1C 12496521 NLMFGSUDCNZDKG-LJQANCHMSA-N 485.613 5.471 0 40 JKAB S=C(Nc1ccccc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 12524143 SYYDJKMBCPYRHT-INYGDSQJSA-N 492.475 7.987 0 40 JKAB Brc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(-c5ccccc5)cc4)=NN32)cc1 12559126 PUBUEKSACBIQNN-IXCJQBJRSA-N 481.393 7.358 0 40 JKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1cc2c(C(F)(F)F)cc(-c3cccs3)nc2s1 12575779 JPGNVACEDWOZEX-GLJUWKHASA-N 467.578 7.661 0 40 JKAB O=C(OCC(=O)N1CCc2ccccc21)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CC2 12618964 ITXBIUJELQVGIX-HEHNFIMWSA-N 494.978 6.121 0 40 JKAB Cc1sc2nc(CSc3ccccc3)nc(Sc3cccc(C(F)(F)F)c3)c2c1C 12631864 FRIRTMLJRDPRDN-UHFFFAOYSA-N 462.587 7.770 0 40 JKAB Cc1nnc(SCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@H](C)C3)n1-c1ccccc1 13017062 FVPXZKHVWUGHCF-HNNXBMFYSA-N 484.647 5.058 0 40 JKAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)Nc1c(Cl)cc(Cl)cc1Cl 13063259 RCYRMSMYOVQCDS-UHFFFAOYSA-N 482.717 5.565 0 40 JKAB O=C(c1ccc(Oc2ccccc2)cc1)N1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1 13100826 FCGGZZZHLOBFHA-UHFFFAOYSA-N 478.548 5.869 0 40 JKAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2cccnc2Sc2ccccc2)c1C 13109487 FBVSXOAMLFTGQD-OAQYLSRUSA-N 475.614 5.110 0 40 JKAB CC(C)c1ccccc1-n1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cccnc1 13127615 ZCVWFXODBYJADU-VWLOTQADSA-N 499.640 5.145 0 40 JKAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500642 XOBHMKTWJOGOOY-XMMPIXPASA-N 464.658 5.500 0 40 JKAB Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1 13502630 IHGZDMMNKCKZGZ-UHFFFAOYSA-N 472.614 5.409 0 40 JKAB CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccc(Cl)cc1 13513569 RUTXPPDJCKXBAR-UHFFFAOYSA-N 466.368 5.956 0 40 JKAB CCc1ccc2nc(Cl)c(CN(Cc3cccc(C)c3)C(=O)c3ccc(C(C)(C)C)cc3)cc2c1 13562057 VSCAJLNRZMSOEV-UHFFFAOYSA-N 485.071 7.899 0 40 JKAB CC[C@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716761 SLBGQBGZDCPNSP-XMMPIXPASA-N 499.032 5.371 0 40 JKAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1OC 13777133 ULABSGKNSQAIOJ-ZYKLXPEUSA-N 493.431 5.317 0 40 JKAB CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 14276117 KIOFMIVIGQFOHY-UHFFFAOYSA-N 476.385 5.975 0 40 JKAB COc1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)c3)nc2c1 14278101 YJZOFFUHVVDHRA-UHFFFAOYSA-N 479.319 7.323 0 40 JKAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)c1 14849405 SZDKWVDIEIAKSG-QGZVFWFLSA-N 484.474 6.036 0 40 JKAB CC(C)c1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccc5ccccc45)c3)nc2s1 15771555 YDEMGCKRKFNMKK-UHFFFAOYSA-N 498.564 5.037 0 40 JKAB COc1ccc(Cn2c(SCC(=O)N(C3CCCCC3)C3CCCCC3)nc3ccccc32)cc1 16216842 UUGXMLWBGSNWCI-UHFFFAOYSA-N 491.701 6.679 0 40 JKAB O=C(NC[C@@H]1CCC[C@@H](CNC(=O)Nc2ccc(F)c(Cl)c2)C1)Nc1ccc(F)c(Cl)c1 16385428 XAXXUUXDMDWFBL-ZIAGYGMSSA-N 485.362 6.021 0 40 JKAB O=C(Nc1ccc2nc(NC(=O)c3ccc4ccccc4c3)sc2c1)c1ccc2ccccc2c1 16545797 FRZREFZYRBNOMB-UHFFFAOYSA-N 473.557 7.107 0 40 JKAB C[C@H]1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1 16609573 QVGXCJXVKICBSR-NSHDSACASA-N 476.191 6.070 0 40 JKAB COc1ccc(Cl)cc1NC(=O)CSc1ccc(-c2sc(-c3cccs3)nc2C)nn1 16992339 ZGAVOIJJLCFEDG-UHFFFAOYSA-N 489.047 6.030 0 40 JKAB Cc1cc(Nc2ccccc2)nc(Nc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)n1 17013393 BEGLCZIKZAWLQB-UHFFFAOYSA-N 471.564 7.192 0 40 JKAB CN(Cc1ccc(Br)s1)C(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 18108255 XZLVXPBUEAFLFX-UHFFFAOYSA-N 471.298 5.989 0 40 JKAB CSc1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 19856289 FHEBVDSXEFEVKR-UHFFFAOYSA-N 481.426 5.549 0 40 JKAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2C)cc1 20048029 RYCBBWVRIYLFIL-SFHVURJKSA-N 472.994 5.472 0 40 JKAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)cc(C)c3C)cc2)cc1 20112023 HCFVDZRWLJVKJU-FQEVSTJZSA-N 452.576 5.127 0 40 JKAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 20150914 JTTLJBAGFUMEMP-BJMVGYQFSA-N 488.754 7.311 0 40 JKAB CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)cc4Cl)cc3)nc2c1 20353227 NITFEQJCOASCGN-MRXNPFEDSA-N 478.017 7.097 0 40 JKAB O=C(CSCc1ccc(Cl)c(Cl)c1)NCc1ccc(OCc2ccc(F)cc2)cc1 20482289 MQFDNNBKSDTDPD-UHFFFAOYSA-N 464.389 6.261 0 40 JKAB CCCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)COc3ccccc3C)nc2s1 20582981 CGYUFCFMTADJLV-UHFFFAOYSA-N 494.642 5.112 0 40 JKAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 20767361 QDSUJPMLRWTREI-IBGZPJMESA-N 483.033 5.233 0 40 JKAB CCOc1cc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 20797566 DOGBSSUSHPZHHU-DEOSSOPVSA-N 474.948 5.722 0 40 JKAB COC(=O)c1c(-c2cccs2)csc1NC(=O)COc1ccc(Br)cc1 21785452 IDQXFOUEMYMFCK-UHFFFAOYSA-N 452.351 5.043 0 40 JKAB CCOC(=O)c1c(NC(=O)c2ccc(OC(C)C)cc2)sc2c1CCN(Cc1ccccc1)C2 23153722 JVENEARAXRHLKO-UHFFFAOYSA-N 478.614 5.523 0 40 JKAB CCN1CCN([C@@H](c2ccc(F)cc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 23292177 CZYGTXKPOCBQCR-DEOSSOPVSA-N 451.611 5.483 0 40 JKAB Clc1ccccc1CN1CCO[C@@H](CSc2nnc(-c3ccncc3)n2Cc2ccccc2)C1 24002143 XPKWJBLBIIECDZ-HSZRJFAPSA-N 492.048 5.035 0 40 JKAB FC(F)(F)c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 25337433 CUOTVPFQJIYIBU-RDPSFJRHSA-N 452.432 5.719 0 40 JKAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c2ccccc21 25397045 ZMRSWILDUSOMCF-HSZRJFAPSA-N 480.564 5.103 0 40 JKAB Cc1nc2c(-c3ccccc3)cnn2c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C 27586099 HSEBVQCUWNLEMJ-UHFFFAOYSA-N 473.624 5.925 0 40 JKAB CC(C)CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccc(Br)cc23)C1=O 27907009 DWSJKBBPDRVFLO-UUYOSTAYSA-N 499.430 6.175 0 40 JKAB CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1 28638710 XSQYWMLMQVUWSF-KATWBKOUSA-N 458.727 6.949 0 40 JKAB biogenic,in-vitro O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 30850596 DXZBSBJKHNNSJN-UHFFFAOYSA-N 490.195 6.353 0 40 JKAB CCCCOC(=O)c1cc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)ccc1Cl 32124852 IJIQDKWYMQAJBH-UHFFFAOYSA-N 480.948 5.836 0 40 JKAB O=c1c2ccccc2nc(SCc2coc(-c3ccc(Cl)cc3)n2)n1C[C@H]1CCCO1 32385736 HBXXCNFGRIZMBY-GOSISDBHSA-N 453.951 5.176 0 40 JKAB CC(=O)N1CCc2cc(NC(=O)Cn3c(COc4ccc5ccccc5c4)nc4ccccc43)ccc21 32888238 DXLXAMIWGZFZLH-UHFFFAOYSA-N 490.563 5.316 0 40 JKAB Cc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2nc(C)c(-c3ccc(F)cc3)c2n1 32929401 JONYSYPEINAZEE-UHFFFAOYSA-N 491.614 6.064 0 40 JKAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccccc1Cl 33445574 IBMCIFPOTDKWJI-UHFFFAOYSA-N 469.349 5.894 0 40 JKAB CCCOc1c(Cl)cc(C(=O)Nc2cccc(I)c2)cc1OCC 33709288 RKDJAMCTWJDTLU-UHFFFAOYSA-N 459.711 5.384 0 40 JKAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3n2)cc1 34689586 GAGNUGFMKJTIJY-UHFFFAOYSA-N 452.514 5.867 0 40 JKAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)Cc2ccc(Cl)cc2)c(C)c1 34881089 AXDVVUKLCUBPJP-UHFFFAOYSA-N 474.985 5.234 0 40 JKAB CCOC(=O)c1sc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)nc1C 34890339 XWRPAWLTYVMIQM-VCLWAVCTSA-N 493.579 6.707 0 40 JKAB CCc1cc2cc(C)cc(C)c2nc1SCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 35288706 ZLOMPCCUYWIANL-UHFFFAOYSA-N 468.047 6.922 0 40 JKAB COc1ccccc1Cn1cnc2c3cc(F)ccc3n(Cc3c(F)cccc3Cl)c2c1=O 35400352 MRLUJKRTFXLFTN-UHFFFAOYSA-N 465.887 5.388 0 40 JKAB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 35646229 WIVYYIAEJCUUCG-ZDLGFXPLSA-N 483.298 7.164 0 40 JKAB CN1C(=O)[C@]2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2Cl)c2cc(Cl)ccc21 36357211 VFUISXONZZIVHL-JOCHJYFZSA-N 473.337 5.025 0 40 JKAB CCCCCCOc1ccccc1[C@@H]1C(C(=O)Nc2ccc(Cl)cc2)=C(C)Nc2ncnn21 39427815 ZQCWCLNKCFLNQZ-HSZRJFAPSA-N 465.985 5.818 0 40 JKAB CCCSc1ncc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)n1 46085658 TUFMSOUEQKUMDC-NRFANRHFSA-N 483.037 5.229 0 40 JKAB COc1ccc(/C=C2/CCC[C@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc(OC)cc2)cc1 51330403 MHVBKKGGIXDPCB-VFCVREQCSA-N 469.541 6.413 0 40 JKAB O=c1oc2ccc(Br)cc2c(-c2cnc3c(c2)COc2ccccc2-3)c1-c1ccccc1 59075487 HLIVAJFEYWUUOV-UHFFFAOYSA-N 482.333 6.844 0 40 JKAB COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@@H]4c2ccc(OC(C)C)cc2)cc1 85876601 INLQXVXZSMVSQC-OAQYLSRUSA-N 486.520 5.705 0 40 JKAB biogenic Cc1ccccc1C(=O)N1N=C(c2nc3ccccc3[nH]2)C[C@@H]1c1cccc(Br)c1 97165877 BXUOTLAWRHDGDE-JOCHJYFZSA-N 459.347 5.625 0 40 JKAB COc1cc2nc(SCC(C)C)n(Cc3cccc(C(F)(F)F)c3)c(=N)c2cc1OC 100325517 ZUULWKYTQSSKOU-UHFFFAOYSA-N 451.514 5.348 0 40 JKAB CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(Cl)cc1 100425239 WJBUYSZQSZMZHP-NGOKVRLYSA-N 456.973 7.300 0 40 JKAB Cc1ccc(-c2c(NC(=O)c3cccs3)s/c(=N\c3ccccc3)n2C[C@H]2CCCO2)cc1 100840835 CTHMJOGVCUTKOR-MJAPIOKUSA-N 475.639 6.250 0 40 JKAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc3ccccc3nc2Cl)C(=O)N1c1ccc(F)cc1 102733080 MBCNFBVUAFGFST-RJGXRXQPSA-N 473.891 5.078 0 40 JKAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 102768192 DNMZZPBAOQSDOY-HBMCJLEFSA-N 490.840 5.549 0 40 JKAB COc1cc2c(cc1NC(=O)C13C[C@H]4C[C@H](C1)CC(n1cnc(Cl)n1)(C4)C3)oc1ccccc12 102833092 UBLPZENLTYVFKC-OEPHPSQBSA-N 476.964 5.774 0 40 JKAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 103031984 BSUDOZZKUSJKRF-DKYLXPRQSA-N 481.445 5.278 0 40 JKAB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)c2c1 106687591 OFHKJHOCRMFEIW-UCQKPKSFSA-N 467.974 6.527 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCc1cccc(C)c1 106756842 YTDAPRTVWJSLER-JLPGSUDCSA-N 494.613 5.022 0 40 JKAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 106759364 ZFXLGPFXFJDXSQ-UQQQWYQISA-N 493.556 5.919 0 40 JKAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2cccc(C)c2C)cc1 109032070 JHJNEZIAXZQXGP-DEOSSOPVSA-N 477.586 5.089 0 40 JKAB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1(C)C 118928817 PTDBQIJPNPGLEF-SUKHPWAASA-N 456.755 8.596 0 40 JKAB CSc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 136535129 POLMJDIEAXQIPX-FDFHNCONSA-N 484.499 5.478 0 40 JKAB CCc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1 138534510 LIRSPEXIKQNETC-UHFFFAOYSA-N 497.016 5.954 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)(C)C)cc1 222478899 NEMRJYWKUVAVEQ-NBGIEHNGSA-N 468.638 5.094 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222558906 NJBSSFBYKWVSOL-KSFYIVLOSA-N 465.421 5.267 0 40 JKAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1Cl 222732865 MPJRXMLMVYYDSI-ZDUSSCGKSA-N 459.826 5.043 0 40 JKAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 222797920 CNYJQCSADZPPMM-QFIPXVFZSA-N 481.489 5.867 0 40 JKAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)ccc1Cl 222852322 JZRLNISZALEVSJ-MRXNPFEDSA-N 451.394 5.013 0 40 JKAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc2C)cc1C 222933545 XFKGVLASQPDNAW-OAQYLSRUSA-N 476.642 5.782 0 40 JKAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222991953 GOOQUPBAYARNDE-KRWDZBQOSA-N 467.462 5.560 0 40 JKAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21 223145799 ZRUJVJJJJHDJRY-IURUZKCNSA-N 470.569 5.702 0 40 JKAB O=C(NCc1ccccc1Cl)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223356485 PGXHJMHMROQNFT-SSEXGKCCSA-N 497.038 6.359 0 40 JKAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223428355 ZJEBGORCXGPVNH-MUUNZHRXSA-N 477.048 6.205 0 40 JKAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 223432029 NDXOMRUWIDRHNY-LJQANCHMSA-N 489.012 5.477 0 40 JKAB Cc1ccc(C(=O)NCCOc2ccccc2C(C)(C)C)cc1S(=O)(=O)Nc1cccc(C)c1C 223689759 FCDZHRJHHPJHDW-UHFFFAOYSA-N 494.657 5.519 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1 223780863 KBFLVTGLQIFFJO-RRPNLBNLSA-N 468.626 5.983 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC)cc3)o2)c1 223783227 RINILUTVZZQVIV-JWQCQUIFSA-N 485.565 5.314 0 40 JKAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 223953632 YICXBADUOMUHHQ-MRXNPFEDSA-N 459.373 5.079 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(CC)cc1 224099671 NXGVYLPGNLTODB-MUUNZHRXSA-N 472.629 5.103 0 40 JKAB Cc1ccccc1CN(C(=O)CC(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)NCC(C)C 224134804 VQSREEKIZWHSBS-DEOSSOPVSA-N 456.630 5.707 0 40 JKAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 224143637 AVVPNIFQPARBJU-MHZLTWQESA-N 493.047 5.502 0 40 JKAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)c1 224316598 QNXHLIRYORBOLB-DQEYMECFSA-N 494.447 7.442 0 40 JKAB CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Cl)c2)cc1 224361540 OQOFGLFWPOZXPT-UIOOFZCWSA-N 473.045 6.826 0 40 JKAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 224612070 AAYWZAKZZUSZTE-AREMUKBSSA-N 479.020 5.057 0 40 JKAB Cc1ccccc1CN(C(=O)CSc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCCC1 224678495 MYKVLAAFVWLQJR-LJQANCHMSA-N 459.055 5.607 0 40 JKAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)o2)c(OC)c1 224933575 VPIUFHWPIWMPSI-UHFFFAOYSA-N 468.431 6.297 0 40 JKAB COc1ccc(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)cc1OC 224943829 PUJUTTNZUDEDAU-UHFFFAOYSA-N 479.330 6.041 0 40 JKAB COc1ccc(CN(C(=O)COc2ccccc2C(C)C)[C@H](C)C(=O)NC2CCCCC2)cc1 224976981 NCXBRIHKMODLHW-OAQYLSRUSA-N 466.622 5.064 0 40 JKAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)[nH]1 224978711 DWHSTTSQRBHIDK-LOSJGSFVSA-N 480.081 6.093 0 40 JKAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224978787 ISXVCPASDWWDHN-GOSISDBHSA-N 477.432 5.281 0 40 JKAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1OC 225152433 IZSOJPWLVHBBRC-JWGURIENSA-N 498.560 6.074 0 40 JKAB CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1 225340509 KLEUSYKNDLMXJO-DQEYMECFSA-N 458.587 5.489 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1 225430899 VTRSLDLWCPIZCY-HHHXNRCGSA-N 493.047 5.584 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(OC)cc1 225690247 HNVHFKKTDWWQHI-OPAMFIHVSA-N 465.421 5.267 0 40 JKAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1 225718158 USTXVILAXHUZPG-DFBJGRDBSA-N 491.503 6.772 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 225724835 COVXDCCFCHXAJM-WZONZLPQSA-N 495.516 6.257 0 40 JKAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)ccc1OC(C)C 225779932 NJLAGQSAVMGCRC-UHFFFAOYSA-N 480.388 5.644 0 40 JKAB S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1nc(Cl)cc(N2CCCCCC2)n1 225989391 CGTVSZMQFXBFEX-UHFFFAOYSA-N 492.520 6.352 0 40 JKAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2c(C)ccc(C)c2nc1O)C[C@H]1CCCO1 253500349 FKJCIOXKIQCYKH-VWNXMTODSA-N 478.641 5.181 0 40 JKAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2c(F)cccc2F)C1 257246192 ISYYFXIQXAULSI-JWQCQUIFSA-N 486.946 5.002 0 40 JKAB CCOc1ccccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(CC(C)C)c1 257271412 MYEVZUYWBVGHGE-UHFFFAOYSA-N 493.669 6.367 0 40 JKAB CC(C)C(=O)N[C@@]1(C)C[C@@H](c2cc(Br)ccc2OCCCO)O[C@H]2C[C@@H](C)CC[C@@H]21 257278784 ODQYBFGAIUVACN-HFNANAOGSA-N 482.459 5.007 0 40 JKAB CC(C)Cn1nc(-c2cc(CC(=O)O)ccc2OCc2cccc(Cl)c2)cc1-c1ccc(F)cc1 257322808 WHLZZDQOXMLUNJ-UHFFFAOYSA-N 492.978 6.872 0 40 JKAB CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257394920 CGPBVNAIDFBRJG-VTTIMJABSA-N 456.711 7.400 0 40 JKAB endogenous,in-man Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2C)cc1 408623765 SSYDLJLUJJRCPF-UHFFFAOYSA-N 472.566 6.149 0 40 JKAB Cc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)nc2-c2ccc(Br)cc2)c(C)c1 408694038 HMSTUGDYOJPCDG-UHFFFAOYSA-N 465.326 5.705 0 40 JKAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2Cl)CC1 408700310 CYWAJCRYTJEIFI-UHFFFAOYSA-N 485.433 5.165 0 40 JKAB O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1)c1ccc(Br)cc1 408723317 TWJPBJTYEDWQHC-UHFFFAOYSA-N 469.791 7.145 0 40 JKAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3c(C)n(Cc4ccccc4F)c4ccccc34)S2)cc1 408779243 CHRBEJFPSGNYME-FUFNRSNVSA-N 471.601 6.299 0 40 JKAB CCCc1sc(NC(=O)c2ccc(OC)c(Br)c2)nc1-c1ccc(C)c(C)c1 408823851 FPVMHNYATWAVCC-UHFFFAOYSA-N 459.409 6.403 0 40 JKAB CC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OC 408902670 PPIVKRCDONETHG-RNEAKCBISA-N 462.365 5.876 0 40 JKAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2c(F)cccc2Cl)cc1 409006593 PTUUTTCQSPNQCK-UHFFFAOYSA-N 481.376 5.271 0 40 JKAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccccc1OCc1ccc(Br)cc1 409039034 VYBQSFSRWSEQQO-QNGOZBTKSA-N 479.399 5.633 0 40 JKAB Cc1ccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409065947 VHKNTGLFDMPUTM-UHFFFAOYSA-N 456.995 5.095 0 40 JKAB Cc1cc(C)cc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)c1 409106152 QOKLKOVSGORIOP-UHFFFAOYSA-N 463.006 5.859 0 40 JKAB COc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCc1ccccc1Cl 409109430 DRQNHLKKYJFHLO-UHFFFAOYSA-N 460.799 6.919 0 40 JKAB CCOc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1ccc(F)cc1 409111940 AOFMWUONTZVFOT-UHFFFAOYSA-N 458.371 6.795 0 40 JKAB COc1cc(CNc2cccc(C)c2C)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409112770 CYKMSXFOINCRIK-UHFFFAOYSA-N 490.419 5.763 0 40 JKAB Cc1ccccc1CN(c1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)S(C)(=O)=O 409113321 FMTQFMWFLVKETF-UHFFFAOYSA-N 498.648 5.804 0 40 JKAB CCCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2cccc(F)c2)c2ccccc21 409121318 WDGORKRSMVDSPR-JCMHNJIXSA-N 466.350 6.464 0 40 JKAB CCOc1cc(CNc2ccccc2)cc(I)c1OCc1ccc(Cl)cc1 409122014 ZQVVRRQDOJKWCO-UHFFFAOYSA-N 493.772 6.534 0 40 JKAB COc1cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 409149393 DZHZGCJUKOTKAF-QFIPXVFZSA-N 488.392 6.392 0 40 JKAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4F)c3)C2=O)cc1 409157239 PJXQHWUQJMTQGH-OEAKJJBVSA-N 476.529 5.388 0 40 JKAB COc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OCc1ccccc1F 409195518 QIIMUHBJDKIGGA-NHDPSOOVSA-N 451.881 5.720 0 40 JKAB Cc1ccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 409242015 PQNJDYXMXQJXKY-YDZHTSKRSA-N 476.529 5.388 0 40 JKAB COC(=O)COc1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccccc2)cc1 409328585 XYFWDWBNVDEAAB-GDLZYMKVSA-N 478.548 5.604 0 40 JKAB O=C1S/C(=C\c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)N1c1ccccc1 409346690 PIASSFYGMLDHRV-BKUYFWCQSA-N 456.350 6.813 0 40 JKAB CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)Cc2ccccc2)Cc2cc(F)ccc21 643550548 BSYWKYLJHZUCFM-UHFFFAOYSA-N 495.683 5.528 0 40 JKAB CC(C)CC(=O)N1CCCCCCCCN(C(=O)c2noc3c2CCCCC3)Cc2ccccc21 643554744 YSGOTPVGLHXUCN-UHFFFAOYSA-N 479.665 6.319 0 40 JKAB CN1CCCCN(C(=O)c2ccc(-c3ccccc3F)o2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562544 ZLFZQLMYECXGAH-BVAGGSTKSA-N 490.575 5.784 0 40 JKAB Cc1cccc(CN2CCN(c3ncccn3)CCCN(C(=O)CC(C)C)c3ccccc3C2)c1 643563018 CQAHIYSGFXGOCU-UHFFFAOYSA-N 471.649 5.077 0 40 JKAB Cc1ccc(C(=O)N2CCC3(CC2)Cc2ccccc2CN(CC2CCCCC2)C3=O)c(C)c1 1565551012 IOYKEMVSHBKUIJ-UHFFFAOYSA-N 458.646 5.691 0 40 JKAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1cccc2ccccc12 650509 YPQBJAXCQDVPFB-NRFANRHFSA-N 491.592 5.092 0 40 JKAB CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(N(CC)CC)cc3)n2)cc1 682311 WMDQVUBOQHVTBA-UHFFFAOYSA-N 459.594 5.279 0 40 JKAB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccc(Cl)c(Cl)c1 860940 HZBZFDCZECTEOY-UHFFFAOYSA-N 459.152 5.537 0 40 JKAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)Nc2cccc(C)c2)c1C 871448 YSJFVGDQLOVKBA-UHFFFAOYSA-N 486.977 5.383 0 40 JKAB CCC(=O)Nc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(F)cc23)cc1 922151 SSMVONUHFDQLIR-UHFFFAOYSA-N 460.534 5.515 0 40 JKAB COc1ccc(-c2csc(N(C[C@@H]3CCCO3)C(=O)COc3ccc4ccccc4c3)n2)cc1 929160 AYSOCMGQZWBGRE-DEOSSOPVSA-N 474.582 5.563 0 40 JKAB O=C(Nc1ccccn1)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccccc1OCc1ccccc1 956713 XASVWRIPQOJBRL-MHZLTWQESA-N 492.604 5.229 0 40 JKAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1C 1325930 AVIVFPIFWMKWCO-HSZRJFAPSA-N 462.663 5.137 0 40 JKAB Cc1ccc2sc(-c3ccc(NC(=O)CCCOc4ccc(Cl)cc4Cl)cc3)nc2c1 1827057 LWCJMHCHVSMVTC-UHFFFAOYSA-N 471.409 7.376 0 40 JKAB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccc(OC)c4)nc4ccccc34)c2C(N)=O)C1 2084487 SLZYOQDZCVXQHG-MRXNPFEDSA-N 485.609 5.838 0 40 JKAB Cc1cc(C)c(NC(=O)[C@H](C)Sc2nc3ccc(NC(=O)c4ccccc4)cc3s2)c(C)c1 2187617 CWLKLCOAQVEUGK-SFHVURJKSA-N 475.639 6.593 0 40 JKAB CCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(Cl)cc1Cl 2220773 QBOWTSSVOMDFSI-DLLPINGYSA-N 477.372 7.200 0 40 JKAB O=c1c(-c2ccc(Br)cc2)coc2cc(OCc3ccc(F)cc3Cl)ccc12 2223810 HKQAXOAEZZOGBE-UHFFFAOYSA-N 459.698 6.594 0 40 JKAB biogenic CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCCc5ccccc5)nnc4c23)CO1 2235045 CZDNHLWVCKQRFE-JOCHJYFZSA-N 456.662 5.637 0 40 JKAB CC(C)c1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1Cc1ccco1 2236079 FNRXIWFTUFCTGX-UHFFFAOYSA-N 452.605 5.426 0 40 JKAB CCc1nc(SCC(=O)Nc2ccc(C(C)=O)cc2)c2c3c(sc2n1)COC(C)(C)C3 2329803 UOSIZVLPRUMESY-UHFFFAOYSA-N 455.605 5.038 0 40 JKAB Cc1sc2nc(SCC(=O)Nc3ccccc3C(C)C)n(Cc3ccco3)c(=O)c2c1C 2394532 VJSQANWIIRHOGE-UHFFFAOYSA-N 467.616 5.570 0 40 JKAB Cc1cccc(Nc2nc3c(S(=O)(=O)c4c(C)cc(C)cc4C)nnn3c3ccccc23)c1 2691788 CZRQRYRXKIFKLN-UHFFFAOYSA-N 457.559 5.088 0 40 JKAB CCc1ccc(C(=O)c2cnc3ccc(OC)cc3c2S(=O)(=O)c2ccc(Cl)cc2)cc1 2693157 JOVOMSJXHMMFDA-UHFFFAOYSA-N 465.958 5.523 0 40 JKAB COc1ccc(CNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1 2714525 SBPPLWHXIFMAOL-UHFFFAOYSA-N 485.385 6.471 0 40 JKAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(F)c2)cc1 2717649 MDVODZJWGIYXKU-QHCPKHFHSA-N 482.577 5.227 0 40 JKAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 3012885 ZKIKCANHBKTUFA-HIFRSBDPSA-N 478.780 6.061 0 40 JKAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)c1 3221639 OQQKTEYNUOWZRM-KRWDZBQOSA-N 490.610 6.396 0 40 JKAB O=C(O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1c(F)cccc1F 3250190 INLWXJUNUGBSBG-IBGZPJMESA-N 469.793 6.174 0 40 JKAB Cc1cc(C)c(-c2cc(NC(=O)COC(=O)CSc3ccccc3)n(-c3ccccc3)n2)cc1C 3361184 VPOJNDBGSVPPGW-UHFFFAOYSA-N 485.609 5.739 0 40 JKAB CC(=O)Oc1cc2c(cc1Cl)[C@@H](c1ccccc1Cl)C[C@@]1(CC(C)(C)NC(=S)N1)O2 3671906 WYOINXSZSIWJFB-QRQCRPRQSA-N 465.402 5.176 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)/C=C/c1ccccc1 3864901 LULHSQHFOAPDAQ-VCGQUWIBSA-N 490.665 8.166 0 40 JKAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccccc5c4[C@@H]4CC[C@H](C(C)(C)C)C[C@@H]4[C@@H]3C2=O)cc1 5957641 NGHZDEOYHINSAY-HKDOKKGSSA-N 484.596 5.926 0 40 JKAB CCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3ccc(CC)cc23)cc1 8383418 AFFSDBQTXBGWBV-UHFFFAOYSA-N 456.517 6.422 0 40 JKAB Cc1cccc(C2(c3cccc(C)c3)C[C@@H]2C(=O)Nc2ccc(I)cc2)c1 8406428 ODDCOVWJMMDYBV-JOCHJYFZSA-N 467.350 5.853 0 40 JKAB COc1ccc(C2(c3ccc(OC)cc3)SC2(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 8446423 QYJHQDAHZJSXJM-UHFFFAOYSA-N 484.617 6.655 0 40 JKAB CCCCCCc1cc2cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)cs3)c(=N)oc2cc1O 8453697 NGRDHMCFUQUTPU-UHFFFAOYSA-N 496.632 8.323 0 40 JKAB CCc1cccc(C(C)(C)C)c1NC(=S)N/C=C(/c1ccccc1)[S@](=O)Cc1ccccc1 8651957 FAQVSTDZNOROOV-PDQDTWEUSA-N 476.711 6.780 0 40 JKAB CCOC(=O)c1ccc(-n2c(-c3ccc(C(C)(C)C)cc3)nc3nc4ccccc4nc32)cc1 8738106 PVTFWBYBVHNBMJ-UHFFFAOYSA-N 450.542 6.110 0 40 JKAB CSc1cccc(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)c1 8753132 RSALISFMJPTLCG-HXUWFJFHSA-N 457.599 5.748 0 40 JKAB COc1cccc(C(=O)c2sc(Nc3c(C)cccc3C)c(S(=O)(=O)c3ccccc3)c2N)c1 8756862 ULQXSIMDTXCZLH-UHFFFAOYSA-N 492.622 5.763 0 40 JKAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@H](C)Cc4c[nH]c5ccccc45)c(C)c3cc2c1C 8764398 DHWNNWBDNHYVOP-CQSZACIVSA-N 456.542 5.544 0 40 JKAB biogenic FC(F)(F)c1cnc(CCc2ncn(-c3ncc(C(F)(F)F)cc3Cl)n2)c(Cl)c1 8781957 YDMWSTUGFLEDJA-UHFFFAOYSA-N 456.177 5.187 0 40 JKAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1nc2ccc(Cl)cc2s1 8831074 LUKPFXJUJHKPJH-UHFFFAOYSA-N 470.801 5.156 0 40 JKAB CCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)cc4Cl)cc3n2)cc1 8832171 YCDBAVNPXOORMW-UHFFFAOYSA-N 455.345 5.616 0 40 JKAB CCCOc1ccc(-c2nonc2NC(=O)COc2ccc(C(C)C)cc2)cc1OCCC 8867455 LWMNMQHNHANDOY-UHFFFAOYSA-N 453.539 5.455 0 40 JKAB CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2C)CC1=O 8871304 HBTWCGRRLPUCCD-NRFANRHFSA-N 455.558 5.343 0 40 JKAB Fc1ccc(-c2nsc3c(N4CCN(c5cccc(C(F)(F)F)c5)CC4)ncnc23)cc1 8995422 XRPRPSUZNWBZKT-UHFFFAOYSA-N 459.472 5.238 0 40 JKAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CCN(Cc2c(F)cccc2Cl)CC1 9063726 IURXJUXHZJIBII-UHFFFAOYSA-N 472.004 5.346 0 40 JKAB COC(=O)[C@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1nc2ccc(C)cc2s1)C(F)(F)F 9111292 CVTOQKCXXFWZIT-SFHVURJKSA-N 492.306 5.185 0 40 JKAB CCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2Cl)cc1 9142422 RRYMEVFSGMTMMP-UHFFFAOYSA-N 463.990 6.454 0 40 JKAB O=C(CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3)NCc1ccccc1 9210996 AIFSBZVXEGNLAI-UHFFFAOYSA-N 482.634 5.804 0 40 JKAB O=C1S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1ccc(F)cc1 9233315 AFCTVNSKSWHJDM-ODLFYWEKSA-N 458.308 6.085 0 40 JKAB O=C(Nc1ccccc1Cl)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238320 SJSNOINIHIZQNB-PMACEKPBSA-N 465.941 5.135 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(C)cc1 9308297 YQVVIGGWNWMPMF-UHFFFAOYSA-N 472.614 5.853 0 40 JKAB CCc1cc(OCCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)ccc1Cl 9345622 MNNDWAWLEDICSK-UHFFFAOYSA-N 462.977 6.147 0 40 JKAB COc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NO2)cc1 9354522 JENSSSIQWVZJOB-JOCHJYFZSA-N 475.342 5.832 0 40 JKAB O=C(CSc1nnc(NC(=O)c2ccc(Cc3ccccc3)cc2)s1)Nc1ccccc1 9364041 QEMOLBBUOYENRB-UHFFFAOYSA-N 460.584 5.112 0 40 JKAB Cc1cccc(-n2c(SCc3ccc(Cl)cc3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)c1 9462167 LMJCSKVGGWQQNF-OAQYLSRUSA-N 497.085 6.799 0 40 JKAB CCN(CC)c1cc(C)nc(Nc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)n1 9572518 WMPXIRZVRYREIA-UHFFFAOYSA-N 461.591 5.329 0 40 JKAB CC(C)c1cccc(C(C)C)c1NC(=O)CN(c1ccncc1)S(=O)(=O)c1ccccc1 9585451 HBBPMUWJLRZQKG-UHFFFAOYSA-N 451.592 5.162 0 40 JKAB COc1cccc(-c2nc(-c3ccc4c(c3)S(=O)(=O)c3ccccc3-4)c(-c3ccccc3)[nH]2)c1OC 9601554 MJLBXFBHCNUKPH-UHFFFAOYSA-N 494.572 6.241 0 40 JKAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(COc2ccc(Cl)cc2)o1)c1ccccc1 9604733 RHIMYBLNGYDRKV-OAQYLSRUSA-N 469.925 5.913 0 40 JKAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1 9796920 RVPNDAVYTRZDLL-UHFFFAOYSA-N 467.620 5.404 0 40 JKAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(C)c(Cl)c1 9856087 RFHXYAFZIACKOT-UHFFFAOYSA-N 488.971 5.540 0 40 JKAB CC(=O)NCc1ccc(-c2csc(NC(=O)COc3ccccc3-c3ccccc3)n2)s1 9868242 BAENIKUCHIZLME-UHFFFAOYSA-N 463.584 5.192 0 40 JKAB CCCC(=O)n1nc(NCc2c(F)cccc2Cl)nc1NCc1c(F)cccc1Cl 9948691 VLERQSTYWQWVCJ-UHFFFAOYSA-N 454.308 5.528 0 40 JKAB Clc1ccc(-c2nnc(CSc3nnc(N4CCCC4)n3-c3ccccc3Cl)o2)cc1 10037301 BHXPNNXUDZLXHK-UHFFFAOYSA-N 473.389 5.517 0 40 JKAB Cc1ccc(-n2c(SCC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)nnc2-c2ccncc2)cc1 10731250 XGBKDYXTVOEKIH-UHFFFAOYSA-N 485.613 5.597 0 40 JKAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(Br)cc2C)cc1 11116742 HNJLLJYHJQTTCE-LEWJYISDSA-N 472.408 5.274 0 40 JKAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)no2)cc1F 11915642 PVRBMDVWAIDPAA-UHFFFAOYSA-N 465.506 5.115 0 40 JKAB COc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1 12064374 ULMWWOUADAGAIZ-OAQYLSRUSA-N 477.314 5.017 0 40 JKAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1ccccc1C 12489119 JTLWOJRTKKBFQJ-VWLOTQADSA-N 491.657 5.174 0 40 JKAB CCn1c2ccccc2c2cc([P@@](=Nc3ccc(C)cc3C)(N3CCCC3)C(C)(C)C)ccc21 12524696 KXQMLSLZRGCSNG-UUWRZZSWSA-N 471.629 8.399 0 40 JKAB CCc1cc2c(SCC(=O)Nc3ccc(C(=O)Nc4ccc(OC)cc4)cc3)ncnc2s1 12549310 ZFSNNWKSVGHQJD-UHFFFAOYSA-N 478.599 5.245 0 40 JKAB O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=C/c1nc(-c2ccc(F)cc2)cs1 12566469 LNDPSJLYDRNTGU-NTCAYCPXSA-N 491.547 7.079 0 40 JKAB COc1ccc(NS(=O)(=O)c2ccc(N3CCCCC3)c(NC(=O)Nc3ccccc3)c2)cc1 12577248 OZFVZJYCYCAZHU-UHFFFAOYSA-N 480.590 5.130 0 40 JKAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 12587633 UXMXXYVAAVNPAM-JTAQYXEDSA-N 467.631 6.227 0 40 JKAB COc1ccc(-c2cc(C(=O)Nc3nc(C)c(-c4nccn4C(F)F)s3)c3ccccc3n2)cc1 12628606 PEHJAGDSCACFEX-UHFFFAOYSA-N 491.523 6.186 0 40 JKAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N[C@H](Cc2ccccc2)c2ccccc2)o1 12807802 BIPNUVXZWZELBT-PGRDOPGGSA-N 477.561 5.541 0 40 JKAB C[C@H](Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)C(=O)NCc1ccccc1Cl 12821322 QNXFZESMURCGKN-LBPRGKRZSA-N 473.982 5.241 0 40 JKAB O=C(CN1CCc2sccc2[C@@H]1c1cccs1)Nc1c(Cl)cccc1C(F)(F)F 12909425 GIDZVAVWWUTLKW-LJQANCHMSA-N 456.942 6.068 0 40 JKAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(SC)c3)n2[C@@H]2CCCC[C@H]2C)cc1 12972778 SUFZGCJPUDOODU-VGOFRKELSA-N 482.675 6.158 0 40 JKAB COc1ccccc1-c1nn(CN2CC[C@@H]3CCCC[C@@H]3C2)c(=S)n1-c1ccc(Cl)cc1 13098091 RYGPSBWTFCLKHW-RBUKOAKNSA-N 469.054 6.202 0 40 JKAB Cc1c(C)c(C)c(C(=O)CSc2nc(/C=C/c3ccccc3)nc3ccccc23)c(C)c1C 13098529 OBYNTTWJUWPOEB-FOCLMDBBSA-N 452.623 7.317 0 40 JKAB Cc1ccccc1-c1noc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)n1 13114720 SQQSWJQNZFNNPV-UHFFFAOYSA-N 453.955 5.496 0 40 JKAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccccc1Br 13133968 AKTITEPNBGRBGT-UHFFFAOYSA-N 483.387 5.624 0 40 JKAB COc1ccc(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1OC 13147580 AFZDAHMLQCQJBI-UHFFFAOYSA-N 458.436 5.156 0 40 JKAB O=C(NCCc1ccc(Cl)cc1Cl)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 13579386 SFVJXIRQWMOBGA-OYKKKHCWSA-N 478.379 5.605 0 40 JKAB COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Br)cc4)Oc4ccc(Cl)cc4[C@@H]3C2)cc1 13616526 AXQZWZUFIOVBQJ-URXFXBBRSA-N 497.776 5.864 0 40 JKAB COCc1nn2c3c(nnc2c1-c1ccc(Cl)cc1)C(=O)C[C@@H](c1cccc(Cl)c1)C3 13639360 GLBFUVUEJVPRNX-HNNXBMFYSA-N 453.329 5.157 0 40 JKAB CC[C@@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712359 MCTOUQJAFYGIKZ-QHCPKHFHSA-N 489.062 5.816 0 40 JKAB Cc1ccc(NC(=O)c2cc3ccccc3o/c2=N\Nc2ccc(Br)cc2)cc1O 13940189 LTPJNNVVJBILAM-VYIQYICTSA-N 464.319 5.389 0 40 JKAB Cc1ccc(-c2nn(-c3nc(-c4ccc(Cl)cc4)cs3)c(-c3ccc(C)cc3)c2Cl)cc1 13960662 LPKUTBSOERFVLO-UHFFFAOYSA-N 476.432 8.253 0 40 JKAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(Br)cc1 14274996 MJORGCZGDSVAAI-SOFGYWHQSA-N 496.213 6.542 0 40 JKAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc1 14275200 VPPVHPLBMLZMJO-UHFFFAOYSA-N 495.988 6.015 0 40 JKAB COc1ccc(OC)c(-c2csc(NC(=O)c3cc(-c4cccs4)nn3-c3ccccc3)n2)c1 15325185 HHQXTPIRFKCHSR-UHFFFAOYSA-N 488.594 5.994 0 40 JKAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)c(C)c1 15911198 AUFRATZFBPNRRJ-UHFFFAOYSA-N 472.492 5.810 0 40 JKAB Cc1ccc(N2C(=O)c3cc([C@@H]4CC(=O)N(c5ccc(C)c(C)c5)C4=O)cc(C)c3C2=O)cc1C 16312302 JCXNHLZCCHEAJY-QHCPKHFHSA-N 466.537 5.076 0 40 JKAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(O[C@H](C)CC)cc4)ccc3o2)cc1 16610393 XEIQBLBOQOSSBT-QGZVFWFLSA-N 489.597 6.198 0 40 JKAB CCc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3cccc(Cl)c3C)c2=S)cc1 16769081 RYODJRAWOZNWNQ-UHFFFAOYSA-N 493.032 6.145 0 40 JKAB Cc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)c(C)c1 17026053 FTPWEBTXJRBGHX-UHFFFAOYSA-N 464.978 6.105 0 40 JKAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 17249189 JJHSTCVZNRKSGM-UHFFFAOYSA-N 478.427 5.212 0 40 JKAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc(OCC)c(OCC)c(OCC)c1 18832824 SKDPIAPIMGLMOP-UHFFFAOYSA-N 487.984 5.639 0 40 JKAB Cc1c(C(=O)Nc2ccc(Oc3ccccc3)cc2)nnc2c(-c3ccc(Cl)cc3)cnn12 19817080 OBAYSMZBHYFRCX-UHFFFAOYSA-N 455.905 5.798 0 40 JKAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(Br)c(Cl)c2)cc1 19856449 KATFUGGZVBHWFA-UHFFFAOYSA-N 493.810 5.321 0 40 JKAB COc1cc2c(cc1OC)C(C=C1SC(C(=O)c3ccccc3)=NN1c1ccc(C)cc1)=NCC2 19922845 MDIIUYYLFREESR-UHFFFAOYSA-N 483.593 5.649 0 40 JKAB Cc1ccc(F)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 20023366 OFSWEHRNJMOSQS-UHFFFAOYSA-N 483.348 5.259 0 40 JKAB O=C(NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccc(-c2ccccc2)cc1 20152203 YHAQCDKHXLCFOX-UHFFFAOYSA-N 462.958 5.886 0 40 JKAB c1ccc(C(c2ccccc2)N2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1 20442114 ZLVKLBXLQXNGLR-UHFFFAOYSA-N 468.651 6.331 0 40 JKAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 20460198 SEGYAKYJUPEHLP-JOCHJYFZSA-N 496.991 5.126 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1 20495383 ODBCOIYIYCZWHU-UHFFFAOYSA-N 468.884 5.720 0 40 JKAB FC(F)(F)c1cccc(N2CCN([C@H](c3ccccc3)c3nnc(-c4ccccc4Cl)o3)CC2)c1 20509646 WTBKOXCDAQQCGN-HSZRJFAPSA-N 498.936 6.320 0 40 JKAB O=C(C[C@H]1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)Nc1ccc(Cl)cc1 21005866 PQWHTHZIBYNEDP-DEOSSOPVSA-N 483.959 5.330 0 40 JKAB O=C(CSc1ncnc2scc(-c3ccc(F)cc3)c12)Nc1ccccc1OC(F)F 21127169 CTEHFIPUQXXKCQ-UHFFFAOYSA-N 461.490 5.830 0 40 JKAB Cc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 22112359 RBCYMLMRNXLSKR-UHFFFAOYSA-N 474.211 5.641 0 40 JKAB O=C(c1ccccc1OC(F)F)N1CCN(C(=O)[C@H]2CCCC[C@H]2c2nc3ccccc3s2)CC1 24765097 BQYPIGLKYMYGHD-MSOLQXFVSA-N 499.583 5.156 0 40 JKAB CC(C)[C@@H](NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1)c1cccs1 24925011 MSAFVGRWZHABQM-OAQYLSRUSA-N 477.055 5.513 0 40 JKAB Cc1ccc(S(=O)(=O)Nc2cccc(N[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)c2)cc1C 24984241 OLEHYQUAUVCEGR-INIZCTEOSA-N 475.973 5.336 0 40 JKAB COc1ccc(-n2c(SC[C@@H](O)c3ccc(F)cc3)nnc2-c2ccccc2)cc1Cl 25044198 PTKKTSPJJFGEIB-HXUWFJFHSA-N 455.942 5.561 0 40 JKAB COc1ccc([C@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCCCC2)cc1 27662244 NFIHBOXLQAQPCY-QFIPXVFZSA-N 485.422 5.859 0 40 JKAB Cc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c(C)c1 30862760 FTBUSTZTIDHVJC-QGZVFWFLSA-N 483.461 5.029 0 40 JKAB CCCCc1ccc2nc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)sc2c1 32119147 XIZQQEAQTXYZNP-UHFFFAOYSA-N 498.471 6.681 0 40 JKAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1 32126862 YBXDDDMBLQUARB-UHFFFAOYSA-N 462.383 5.892 0 40 JKAB CCc1cccc(C)c1NC(=O)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1CC 33278128 GCEZGYRADCILON-UHFFFAOYSA-N 463.628 5.747 0 40 JKAB CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4c(C)cc(C)cc4C)c3C)C(O)=NC2=S)cc1 33371758 WJWZJDNGNYNEEC-BUVRLJJBSA-N 471.626 6.253 0 40 JKAB CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1ccccc1N1CCN(c3cccc(Cl)c3)C[C@@H]12 33428964 PNLMRLOKUZEJAQ-IXCJQBJRSA-N 471.004 5.309 0 40 JKAB Cn1c(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)nnc1-c1ccccc1 33469792 ARJCMBQRWJMRDG-WLVWZVTPSA-N 499.596 5.583 0 40 JKAB C[C@]12CC[C@@H]3c4cc(C=O)c(OCc5ccccc5)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OCc1ccccc1 33771258 OGJQIOIIMVVCNI-VHECGCBQSA-N 480.648 7.520 0 40 JKAB O=C(O)c1cc(Cl)cc2c1N[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1[C@@H]2[C@H]2CC[C@@H]1C2 33821669 RDFIXTNXKOUBJW-LXWQIJBXSA-N 489.843 7.372 0 40 JKAB Cc1ccc(C(=O)O)cc1N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S 35039777 CDIZJBIKYIPLIR-GRSHGNNSSA-N 490.389 6.666 0 40 JKAB COc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc1Cl 35399983 ZMBHNFMERNPJHF-UHFFFAOYSA-N 486.959 5.009 0 40 JKAB Cc1ccn2c(Nc3ccc4c(c3)OCO4)c(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nc2c1 35615947 FNAUUOBHJQDORV-UHFFFAOYSA-N 471.601 7.083 0 40 JKAB C/C(=C/C(=O)Nc1ccc(S[C@@H](C(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1)C(=O)O 37018935 ONYDBPOGSIBDOP-DHOHLHFPSA-N 480.973 5.782 0 40 JKAB O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(Cn2nc(-c3ccco3)n(-c3ccccc3)c2=S)C1 40149217 KDJZLQHBYLHOBV-QGZVFWFLSA-N 495.008 5.020 0 40 JKAB CCOc1ccccc1N(Cc1nc(-c2ccccc2)oc1C)S(=O)(=O)c1cccs1 48989744 VYUSIMMSMAMITR-UHFFFAOYSA-N 454.573 5.506 0 40 JKAB CCCCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2c(-c3ccccc3)c[nH]c2c1=O 57522991 NTSAEZAZASXKFX-UHFFFAOYSA-N 468.529 5.201 0 40 JKAB Cc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)Cc2nnnn2C2CCCCC2)cc1 57643067 QBNHGTJVOJFCJP-UHFFFAOYSA-N 470.621 5.147 0 40 JKAB CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1cccc(CSc2ccccn2)c1 62587415 LKQRZIJGOJONMP-IBGZPJMESA-N 489.670 5.695 0 40 JKAB Cc1cccc(-c2noc(-c3cn(Cc4ccc(NC(=O)Nc5cccc(Cl)c5C)cc4)cn3)n2)c1 64860013 NERXXMXRBIVGQB-UHFFFAOYSA-N 498.974 6.563 0 40 JKAB CCCCOc1ccc(-c2cc3c4nnc(SCc5ccc6c(c5)OCO6)n4ccn3n2)cc1 67260683 JTZKETJQKXXRLU-UHFFFAOYSA-N 473.558 5.244 0 40 JKAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2 67689449 YWRXMUGTTFYSOG-UHFFFAOYSA-N 476.001 5.318 0 40 JKAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)c(C)c2)c(Cl)c1 67689989 LPYJRZSGROHXFR-UHFFFAOYSA-N 484.046 5.816 0 40 JKAB Cc1cnn([C@@H](C)[C@H](C)N(Cc2nc(-c3ccco3)oc2C)Cc2nc(-c3ccco3)oc2C)c1 69659396 DHRBIJQSLQMFJV-ROUUACIJSA-N 475.549 5.956 0 40 JKAB COc1cc(-c2noc(CN3CC=C(c4c[nH]c5ccccc45)CC3)n2)ccc1OC(F)F 89429143 UGXFUUODHJPKGY-UHFFFAOYSA-N 452.461 5.117 0 40 JKAB Cc1ncc(Cn2cnc(Cl)c2Cl)c2cc(C(=O)c3ccc(Br)cc3)oc12 95477292 LPIDIAGADDQPCS-UHFFFAOYSA-N 465.134 5.681 0 40 JKAB CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 96297362 MMWXNOTWBPHFDY-QKDODKLFSA-N 486.568 5.234 0 40 JKAB CCc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)cc1 100396518 XXAASYXVLIWCKO-LQCNHDFWSA-N 495.406 5.213 0 40 JKAB OCCCc1nc2n(n1)[C@@H](c1ccc(Cl)cc1Cl)C=C(c1ccc(Br)cc1)N2 100869013 YPVDXHLKICGETM-GOSISDBHSA-N 480.193 5.328 0 40 JKAB Cc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1F 101353286 ZWGLJNYHRKAEQG-HWBMXIPRSA-N 465.912 5.422 0 40 JKAB COc1ccc(-c2cs/c(=N/c3ccccc3OC)n2CCc2c[nH]c3ccc(OC)cc23)cc1 101379439 KRIXSBABHOGYES-SJCQXOIGSA-N 485.609 6.199 0 40 JKAB CC(C)C(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(C(F)(F)F)cc1 101639453 SQJQGZQKRZZLLJ-QHCPKHFHSA-N 456.508 7.154 0 40 JKAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NCc5ccccc5Cn5cccn5)(C4)C2)C3)cc1 103155020 LEEUOGHGKSSHSB-RGHCOQMCSA-N 455.602 5.094 0 40 JKAB CC1(C)C[C@@H]2C[C@](C)(CN2P(=O)(/C=C(\Cl)c2ccccc2)/C=C(/Cl)c2ccccc2)C1 103441373 UZBBMJVJRGCNLR-ZEROMXIQSA-N 474.412 8.640 0 40 JKAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(C)cc1 106974989 ZOUHYBLWOKWYGO-UHFFFAOYSA-N 454.408 6.964 0 40 JKAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4cccc(Br)c4)o3)C2=O)o1 108983853 MZDDOPAHHJCBOU-VCHYOVAHSA-N 488.315 5.325 0 40 JKAB O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1c(F)cc(F)cc1F 169527685 HRDAQGIVPWWFEX-QXVOXHNYSA-N 457.451 5.527 0 40 JKAB CSc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2ccc(C)cc2)cc1 216353809 IHNAZQCIDHECCN-AREMUKBSSA-N 496.698 5.816 0 40 JKAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 222580214 PMNCLMQWMBFROU-PMERELPUSA-N 494.610 5.734 0 40 JKAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3ccc(CSc4ccccc4)cc3)ccc21 222622687 NOFLKRGFCBRAMS-UHFFFAOYSA-N 464.612 5.079 0 40 JKAB C[C@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3F)o2)S1 222632469 DDNVWZYSPIGJKI-OUWQEXSBSA-N 458.356 5.833 0 40 JKAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCc1ccc2ccccc2c1 222753188 VFVBNQXWYYCKPA-UHFFFAOYSA-N 498.526 5.370 0 40 JKAB O=C(NCCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223075175 XRHJEYJUTHELKX-PMERELPUSA-N 492.619 5.064 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 223115416 BHVIESLCZGGZAL-AREMUKBSSA-N 479.020 5.275 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223129213 AWDSJVCUCFMZMW-IBGZPJMESA-N 461.071 5.587 0 40 JKAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1 223242132 UTHKVJAMJJAHAA-LJQANCHMSA-N 473.853 5.433 0 40 JKAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1C(C)C 223308814 BCGGRWAVMHJLOU-KRWDZBQOSA-N 479.042 5.056 0 40 JKAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)cc1 223347668 ZDATYVNYKAUSJE-IEUUHXEXSA-N 486.637 6.170 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 223364413 XSMXYTHBEJSUCD-SANMLTNESA-N 495.088 5.658 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 223377352 IQBPGGROVXQCGK-RBJSKKJNSA-N 456.630 5.482 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 223407252 NNHBHXLQKMWYCJ-RPBOFIJWSA-N 469.566 5.301 0 40 JKAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 223455079 KLAVYYOFBRELAK-DEOSSOPVSA-N 485.024 5.347 0 40 JKAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1 223549628 VJELGDACDPTMOQ-RUZDIDTESA-N 493.445 5.158 0 40 JKAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)cc1 223831066 BIMRGJUEGRMVPR-VMPREFPWSA-N 490.632 6.601 0 40 JKAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 223978363 VUQKEGREVMWEJQ-HNNXBMFYSA-N 499.891 6.215 0 40 JKAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1 224113096 ZYCLZTHSVDGYER-SFHVURJKSA-N 491.495 5.404 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)o1 224184248 HVZWYEXLLYCFFJ-BJKOFHAPSA-N 455.539 5.525 0 40 JKAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)c(C)c3)o2)c1 224287775 UJTPPDXGCBNSTL-FTJBHMTQSA-N 483.593 5.922 0 40 JKAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)o1 224414402 WZQHHGSPIKUUGO-RPWUZVMVSA-N 473.529 5.664 0 40 JKAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)NC2CCCC2)cc1 224480992 DTCVJPBMZCBQMC-DEOSSOPVSA-N 491.459 5.801 0 40 JKAB CCOc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1COc1ccc(-c2ccccc2)cc1 224560686 RRDRTBCLZJQTDO-XMMPIXPASA-N 479.620 7.082 0 40 JKAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 224647338 CADCFGHPNISQLY-UHFFFAOYSA-N 489.012 5.116 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1 224697905 HTAUPAQOPXBORB-SFHVURJKSA-N 477.468 5.014 0 40 JKAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(Cc4ccncc4)cc3)cc2)S(C)(=O)=O)c1C 224745915 ACRYRDVFUWZHQX-UHFFFAOYSA-N 499.636 5.508 0 40 JKAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1 224787874 NANMFJGCFCZQHZ-MUUNZHRXSA-N 470.613 5.073 0 40 JKAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)c(OC)c1 224818586 WQXNPFAKFSICJF-LOSJGSFVSA-N 457.555 5.536 0 40 JKAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1C 224905083 CXSZFJOTOPWVES-SFHVURJKSA-N 465.421 5.241 0 40 JKAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)ccc1Br 224921701 DKVWMGLZEXSQOZ-XZOQPEGZSA-N 490.430 5.515 0 40 JKAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)o1 225055774 BFYIUTCCDMPNEP-IZZNHLLZSA-N 498.608 5.515 0 40 JKAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Br)c(C)c1 225078314 WUNMAKRLDWXNQN-VQTJNVASSA-N 489.454 5.085 0 40 JKAB CCn1c(=O)sc2cc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cccc(C)c4C)c3)ccc21 225091196 HTLQJCLNAVZPAP-UHFFFAOYSA-N 495.626 5.061 0 40 JKAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 225157239 XDHUSEKLIQQSSS-HSZRJFAPSA-N 460.977 5.114 0 40 JKAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 225281555 JNHIGGQFCUNXOB-ZIAGYGMSSA-N 490.258 6.175 0 40 JKAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 225306890 GRMJZAAGUHMERK-FQEVSTJZSA-N 490.258 6.176 0 40 JKAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225355846 JRPHLPJLXGEIRO-JOCHJYFZSA-N 479.448 5.631 0 40 JKAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 225432882 DDWKQROQNDJMAF-AREMUKBSSA-N 479.020 5.275 0 40 JKAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CC(c1ccccc1)c1ccccc1 225609405 BFZQCIZDCXNKEA-HXUWFJFHSA-N 497.466 6.457 0 40 JKAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 225643580 MOMZZFAQKFUFOL-INIZCTEOSA-N 485.839 5.748 0 40 JKAB S=C(NCc1ccccc1)Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1 225928741 VEERTHRZPMCGPY-UHFFFAOYSA-N 478.625 5.004 0 40 JKAB C[C@@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225965524 NWLVHYCHMUQTII-OAQYLSRUSA-N 486.689 5.152 0 40 JKAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCc3cccc(Cl)c3)CC(=O)O)ccc2O1 257275196 NOIAMFRPBJVACI-MHZLTWQESA-N 498.406 5.699 0 40 JKAB O=C1O[C@@]2(CCCN(Cc3cccc(OCc4ccccn4)c3)CC2)CN1c1ccc(F)cc1 257300134 RTAQOIXQZIBXKN-HHHXNRCGSA-N 461.537 5.181 0 40 JKAB CC1=NN(C(=O)COc2ccc(C3CCCCC3)cc2)[C@@](O)(c2ccc(Br)cc2)C1 408563333 LFQNKCWNSNFOAZ-DEOSSOPVSA-N 471.395 5.329 0 40 JKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(Br)ccc1OCc1ccccc1 408587799 UQITXSNWEWAXTG-UHFFFAOYSA-N 474.354 7.073 0 40 JKAB CCCc1nc(S/C(=C\c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)O)n[nH]1 408630523 BAFACQXWZDHXDU-WQRHYEAKSA-N 464.374 5.861 0 40 JKAB Cc1cccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3)cc2)c1 408639235 FGEHEMBUJRTNFD-MRXNPFEDSA-N 455.341 6.086 0 40 JKAB Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3CC(=O)N([C@@H](C)c4ccccc4)C3)cc2)c1 408644037 QPELUQYMTIVSPW-JTHBVZDNSA-N 456.586 6.459 0 40 JKAB COc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)c1 408667109 JFPWRQSUWZGWNC-UHFFFAOYSA-N 498.988 5.400 0 40 JKAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1CC(=O)N(c1ccccc1)c1ccccc1 408669440 GZQGDSJYWANMLB-AGTZKDDFSA-N 484.555 5.244 0 40 JKAB Cc1cc(C)cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3C)cc2)c1 408672863 XRHRINSAEDXNGD-UHFFFAOYSA-N 460.530 5.305 0 40 JKAB O=C(COC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)n1)c1ccccc1 408698139 OBDIMZUGOQVGMA-UHFFFAOYSA-N 496.748 5.390 0 40 JKAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc2-c2cccc(C)c2)cc1 408699446 UGYSHGQZELTARP-UHFFFAOYSA-N 467.356 6.201 0 40 JKAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc(SCc4ccc(Cl)cc4Cl)sc3c1)[C@H]1C=C[C@H]2C1 408751165 XGGNIQZBRGYKOC-HIGYNYDNSA-N 487.433 6.207 0 40 JKAB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OC 408810290 IOIAHMSWIPFBPX-VHMGCPHUSA-N 451.612 6.148 0 40 JKAB CCOc1ccc(Cl)cc1/C=C1\S[C](Nc2ccccc2)N([C@@H]2CCCC[C@@H]2C)C1=O 408814902 HZTCJALJWDUWMS-XSXPQHRMSA-N 456.031 6.793 0 40 JKAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc(Br)cc2C)c2ccccc2)cc1 408977806 FRRDKHOZRIDTOA-QFIPXVFZSA-N 487.419 5.114 0 40 JKAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)cc1 409107897 XUOPVFWBJZDUCR-UHFFFAOYSA-N 452.942 5.766 0 40 JKAB Cc1c(Cl)cccc1NCc1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1 409113181 IJFSQUWPIZYKCA-UHFFFAOYSA-N 456.800 8.300 0 40 JKAB Cc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccccc2)cc1Cl 409118575 OIGJBYYMDPKKIE-UHFFFAOYSA-N 456.995 5.606 0 40 JKAB CCOc1cc(/C=C2\C(=O)Nc3ccccc32)c(Br)cc1OCc1ccc(C(=O)O)cc1 409120321 WHWLWCKLRUCUJI-ODLFYWEKSA-N 494.341 5.618 0 40 JKAB CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1cccc(Cl)c1 409122055 YLLPLLVCINBYGV-UHFFFAOYSA-N 494.418 8.376 0 40 JKAB COc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)ccc1OCc1ccc(Cl)c(Cl)c1 409125750 ATYIJMKZNDMWMY-MTJSOVHGSA-N 482.407 7.124 0 40 JKAB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)c(OC)c2)c2ccccc21 409133433 MMCOVSNOLGVXPX-JCMHNJIXSA-N 478.386 6.334 0 40 JKAB O=C(Nc1ccc(I)cc1)c1ccc(COc2ccc(Cl)cc2)o1 409200279 KNSGTXDWLGESBV-UHFFFAOYSA-N 453.663 5.369 0 40 JKAB CCCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccc(C)cc3)cc2Br)C1=O 409226397 NOKKKQBHWSBXNI-YBFXNURJSA-N 473.367 5.038 0 40 JKAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)c1 409359075 MTPAXIONBRNOST-CIAFOILYSA-N 466.946 5.892 0 40 JKAB CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCc4ccccc4)CC(=O)O)ccc3O2)cc1 585266787 HQIMHKBPLGGORZ-WJOKGBTCSA-N 485.624 5.690 0 40 JKAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2cccc(-c3nc[nH]n3)c2)Cc2ccccc21 618017665 NWOMFYQGRFZECL-UHFFFAOYSA-N 473.621 5.457 0 40 JKAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCc3ccccc3C)ccc21 643573066 KLXMBTNWTOCKJB-UHFFFAOYSA-N 477.693 5.743 0 40 JKAB Cc1cccc(NC2=NCCCCCOc3ccccc3Oc3ncccc3-c3nc(cs3)CC2)n1 643579399 WRWIQLMJLLQILI-UHFFFAOYSA-N 499.640 6.707 0 40 JKAB COc1cc(CN2CCC(N3C(=O)NCCc4ccccc4[C@H]3c3ccccc3)CC2)cc(OC)c1 1615530049 QBMUTJJPOIBADT-GDLZYMKVSA-N 485.628 5.026 0 40 JKAB